diff --git a/docs/benchmark.md b/docs/baseline.md similarity index 100% rename from docs/benchmark.md rename to docs/baseline.md diff --git a/docs/design.md b/docs/design.md index e2acf7f83..cbd14eed8 100644 --- a/docs/design.md +++ b/docs/design.md @@ -101,24 +101,3 @@ Some loss functions are already implemented in the PredictorModule, including `m Our current code is compatible with the metrics defined by _pytorch-lightning_, which include a great set of metrics. We also added the PearsonR and SpearmanR as they are important correlation metrics. You can define any new metric in the file `graphium/trainer/metrics.py`. The metric must inherit from `TensorMetric` and must be added to the dictionary `graphium.trainer.metrics.METRICS_DICT`. To use the metric, you can easily add it's name from `METRICS_DICT` in the yaml configuration file, at the address `metrics.metrics_dict`. Each metric has an underlying dictionnary with a mandatory `threshold` key containing information on how to threshold the prediction/target before computing the metric. Any `kwargs` arguments of the metric must also be added. - -## (OLD) Running a hyper-parameter search - -In the current repository, we use `hydra-core` to launch multiple experiments in a grid-search manner. It works by specifying the parameters that we want to change from a given YAML file. - -Below is an example of running a set of 3\*2\*2\*2=24 experiments, 3 variations of the gnn type _layer_name_, 2 variations of the learning rate _lr_, 2 variations of the hidden dimension _hidden_dim_, 2 variations of the network depth _hidden_depth_. All parameters not mentionned in the code below are unchanged from the file `expts/main_micro_ZINC.py`. - - python expts/main_micro_ZINC.py --multirun \ - model.layer_name=gin,gcn,pna-conv3 \ - constants.exp_name="testing_hydra" \ - constants.device="cuda:0" \ - constants.ignore_train_error=true \ - predictor.lr=1e-4,1e-3 \ - model.gnn_kwargs.hidden_dim=32,64 \ - model.gnn_kwargs.hidden_depth=4,8 - -The results of the run will be available in the folder `multirun/[CURRENT-DATE]/[CURRENT-TIME]`. To open the results in tensorflow, run the following command using _bash_ or _powershell_ - -`tensorboard --logdir 'multirun/[CURRENT-DATE]/[CURRENT-TIME]/' --port 8000` - -Then open a web-browser and enter the address `http://localhost:8000/`. diff --git a/env.yml b/env.yml index 7124a150b..dc816bf9d 100644 --- a/env.yml +++ b/env.yml @@ -30,14 +30,12 @@ dependencies: # ML packages - cudatoolkit # works also with CPU-only system. - pytorch >=1.10.2,<2.0 - - tensorboard + - torchvision - pytorch-lightning >=1.9 - torchmetrics >=0.7.0,<0.11 - - hydra-core >=1.0 - ogb - pytorch_geometric >=2.0 # Use `pyg` for Windows instead of `pytorch_geometric` - wandb - - optuna - mup - pytorch_sparse >=0.6 - pytorch_cluster >=1.5 diff --git a/expts/optuna/optuna_base_config.py b/expts/optuna/optuna_base_config.py deleted file mode 100644 index aa0b5d5b6..000000000 --- a/expts/optuna/optuna_base_config.py +++ /dev/null @@ -1,16 +0,0 @@ -def update_configuration(trial, cfg): - # * Example of adding hyper parameter search with Optuna: - # * https://optuna.readthedocs.io/en/stable/reference/generated/optuna.trial.Trial.html - cfg["architecture"]["gnn"]["hidden_dims"] = trial.suggest_int("gnn.hid", 16, 124, step=16) - cfg["architecture"]["gnn"]["depth"] = trial.suggest_int("gnn.depth", 1, 5) - - # normalization = trial.suggest_categorical("batch_norm", ["none", "batch_norm", "layer_norm"]) - # cfg["architecture"]["gnn"]["normalization"] = normalization - # cfg["architecture"]["pre_nn"]["normalization"] = normalization - # cfg["architecture"]["graph_output_nn"]["normalization"] = normalization - # feature_count = embed_dim * 7 #7 - # hidden_neurons = trial.suggest_categorical("hidden_neurons", [[16, 32, 16], [16, 32, 16], [16, 32, 64, 32, 16], [16, 32, 64, 128, 64, 32, 16]]) #[64, 32], [16, 32, 16] - # bidirectional = trial.suggest_categorical("bidirectional", [True, False]) # True - # attention_style = trial.suggest_categorical("attention_style", ['Luong', 'Bahdanau']) # Bahdanau, Luong - - return cfg diff --git a/graphium/data/QM9/qm9.csv b/graphium/data/QM9/qm9.csv deleted file mode 100644 index b580c1dee..000000000 --- a/graphium/data/QM9/qm9.csv +++ /dev/null @@ -1,133886 +0,0 @@ -mol_id,smiles,A,B,C,mu,alpha,homo,lumo,gap,r2,zpve,u0,u298,h298,g298,cv,u0_atom,u298_atom,h298_atom,g298_atom -gdb_1,C,157.7118,157.70997,157.70699,0,13.21,-0.3877,0.1171,0.5048,35.3641,0.044749,-40.47893,-40.476062,-40.475117,-40.498597,6.469,-395.999594594,-398.643290011,-401.014646522,-372.471772148 -gdb_2,N,293.60975,293.54111,191.39397,1.6256,9.46,-0.257,0.0829,0.3399,26.1563,0.034358,-56.525887,-56.523026,-56.522082,-56.544961,6.316,-276.861363363,-278.62027109,-280.399259105,-259.338802047 -gdb_3,O,799.58812,437.90386,282.94545,1.8511,6.31,-0.2928,0.0687,0.3615,19.0002,0.021375,-76.404702,-76.401867,-76.400922,-76.422349,6.002,-213.087623693,-213.97429391,-215.159658411,-201.407171167 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-gdb_177,n1nnon1,11.4029,10.6093,5.4959,0.6581,25.66,-0.3671,-0.1073,0.2598,226.0123,0.020349,-294.081616,-294.078226,-294.077281,-294.10766,10.401,-427.705741837,-430.021250047,-432.390096522,-396.92454286 -gdb_178,CC(=NO)C#C,8.35402,2.38993,1.87981,0.6411,54.16,-0.2383,-0.0315,0.2068,618.9851,0.081951,-285.217962,-285.211126,-285.210182,-285.248449,23.675,-1054.885927121,-1060.372865817,-1066.299688322,-985.262548553 -gdb_179,CC(=NO)CO,5.71908,2.66918,1.86162,1.9975,49.13,-0.2502,0.0066,0.2567,639.6693,0.105605,-323.58568,-323.578268,-323.577324,-323.617025,25.106,-1148.6138089061,-1155.515780397,-1162.628594912,-1065.901847616 -gdb_180,CCC(=NO)C,6.7828,2.18539,1.85356,0.6759,56.46,-0.239,0.0173,0.2562,699.8479,0.129195,-287.662612,-287.654946,-287.654001,-287.694375,26.442,-1333.2225641431,-1341.742881345,-1350.041060361,-1237.657963515 -gdb_181,C1CC(=NO)C1,9.1832,2.53155,2.06117,0.8763,53.48,-0.2405,0.0074,0.2479,599.0421,0.107557,-286.438084,-286.4319,-286.430956,-286.468514,21.872,-1192.671843305,-1200.345023357,-1207.457837872,-1109.641734952 -gdb_182,C1C(=NO)CN1,9.72664,2.54748,2.08411,1.2383,49.95,-0.23,0.0026,0.2326,576.9778,0.096619,-302.472397,-302.466506,-302.465561,-302.501719,20.934,-1065.599388278,-1072.567248214,-1079.086439215,-988.25137392 -gdb_183,C1C(=NO)CO1,10.19354,2.53906,2.08688,1.1556,46.34,-0.2498,-0.0046,0.2452,562.026,0.084017,-322.351046,-322.345309,-322.344365,-322.380266,19.932,-1001.721482114,-1007.897425692,-1013.824248197,-931.047025971 -gdb_184,C(F)(F)(F)F,5.71326,5.71279,5.71267,0.0003,15.93,-0.4286,0.1935,0.6221,279.3208,0.017147,-437.484875,-437.480956,-437.480011,-437.512059,12.639,-478.904201147,-480.888384605,-483.25723108,-449.651614094 -gdb_185,N=C1NC=CO1,9.03286,3.98056,2.76298,3.2823,44.74,-0.1947,0.0288,0.2235,443.1895,0.074595,-301.367422,-301.362374,-301.36143,-301.395667,18.338,-1000.069250917,-1005.788995452,-1011.122821952,-935.416371138 -gdb_186,N=C1OC=CO1,9.19863,4.12641,2.84857,3.6351,40.77,-0.2262,0.0118,0.238,424.2581,0.062567,-321.236907,-321.232405,-321.231461,-321.264644,16.38,-930.440852277,-935.614663982,-940.355494477,-872.206762059 -gdb_187,c1c[nH]c(=O)[nH]1,9.01341,3.89637,2.72039,3.6997,43.39,-0.1951,0.0406,0.2357,444.2644,0.075511,-301.405558,-301.400597,-301.399653,-301.433583,18.314,-1023.999934141,-1029.774271959,-1035.108098459,-959.209002382 -gdb_188,c1coc(=O)[nH]1,9.20111,4.03528,2.80507,4.6537,39.72,-0.2215,0.0207,0.2422,425.4583,0.063077,-321.276274,-321.271636,-321.270692,-321.3041,16.761,-955.14399908,-960.232469561,-964.973300056,-896.965757163 -gdb_189,c1coc(=O)o1,9.39188,4.18355,2.8943,4.4195,36.02,-0.253,0.0027,0.2556,406.9334,0.050756,-341.145624,-341.141349,-341.140405,-341.173218,15.099,-885.430886725,-889.858590229,-894.006424719,-833.844626853 -gdb_190,Cc1ccc[nH]1,8.61149,3.43237,2.49228,1.9162,55.77,-0.1934,0.0496,0.243,523.1127,0.109918,-249.397368,-249.391707,-249.390763,-249.42627,20.832,-1303.798039624,-1311.800034392,-1318.912848907,-1220.065121191 -gdb_191,Cc1ccco1,8.84271,3.54533,2.57115,0.5222,51.86,-0.2124,0.0239,0.2363,501.9826,0.097415,-269.267574,-269.262222,-269.261277,-269.2962,19.38,-1234.6220749731,-1241.929417278,-1248.448608279,-1157.453528189 -gdb_192,Cc1cnco1,9.35773,3.58145,2.6326,2.0636,47.63,-0.2364,0.0066,0.243,481.0455,0.086244,-285.328258,-285.323118,-285.322174,-285.356714,18.024,-1124.097659785,-1130.648853745,-1136.57567625,-1053.199810438 -gdb_193,Cc1ncco1,9.16324,3.7188,2.68951,1.3368,47.52,-0.2371,0.0082,0.2453,474.9666,0.086046,-285.330157,-285.32495,-285.324006,-285.358812,18.156,-1125.289299376,-1131.798450233,-1137.725272738,-1054.51632432 -gdb_194,c1cc([nH]c1)N,8.80085,3.53327,2.54719,1.5102,51.62,-0.185,0.0556,0.2406,495.5949,0.099063,-265.441614,-265.436072,-265.435128,-265.470365,20.507,-1182.958631494,-1190.14611958,-1196.66593809,-1105.508333169 -gdb_195,c1cc(oc1)N,9.03471,3.7,2.63327,1.5774,48.3,-0.1844,0.0397,0.2241,472.7151,0.086472,-285.313612,-285.308395,-285.307451,-285.341898,19.374,-1114.907162971,-1121.410038738,-1127.336861243,-1043.902637094 -gdb_196,c1c(ocn1)N,9.58198,3.73874,2.69846,2.9659,44.3,-0.2049,0.0202,0.2251,451.8468,0.075243,-301.373496,-301.368495,-301.36755,-301.401649,18,-1003.880740583,-1009.629978041,-1014.963177032,-939.170129976 -gdb_197,c1coc(n1)N,9.35884,3.9125,2.76625,1.8589,43.86,-0.2088,0.0284,0.2373,444.8744,0.075481,-301.381127,-301.376265,-301.375321,-301.409022,17.958,-1008.669261762,-1014.505722971,-1019.839549471,-943.796753833 -gdb_198,c1cc([nH]c1)O,8.91138,3.62931,2.57898,0.9982,47.38,-0.1814,0.0635,0.2449,474.5019,0.0864,-285.320198,-285.314886,-285.313942,-285.348469,19.901,-1119.039937245,-1125.483199657,-1131.410022162,-1048.025998733 -gdb_199,c1c([nH]cn1)O,9.43187,3.67479,2.64447,2.938,43.45,-0.2022,0.0448,0.247,453.0651,0.075256,-301.377995,-301.372972,-301.372028,-301.40609,18.316,-1006.703903574,-1012.439335834,-1017.773162334,-941.956897445 -gdb_200,c1cnc([nH]1)O,9.27499,3.84435,2.71784,2.18,43.23,-0.2051,0.0505,0.2555,445.8144,0.075677,-301.389192,-301.38437,-301.383426,-301.417032,18.016,-1013.730121847,-1019.591683416,-1024.925509916,-948.823100923 -gdb_201,Cc1cc[nH]c1,8.67353,3.34371,2.44992,1.6978,55.32,-0.1982,0.0533,0.2515,528.9258,0.109903,-249.395323,-249.38964,-249.388696,-249.424242,20.948,-1302.514783719,-1310.502973289,-1317.615787804,-1218.792532939 -gdb_202,Cc1c[nH]cn1,9.00788,3.50963,2.56569,3.3147,51.32,-0.2157,0.0376,0.2533,500.6403,0.098598,-265.457424,-265.451994,-265.45105,-265.486153,19.536,-1192.879548784,-1200.137317878,-1206.657136388,-1115.415445261 -gdb_203,Cc1ccoc1,8.94272,3.37005,2.48533,0.8398,51.11,-0.2183,0.025,0.2434,512.5694,0.097541,-269.263476,-269.25813,-269.257186,-269.292093,19.399,-1232.0505430911,-1239.36165045,-1245.88146896,-1154.8763487261 -gdb_204,Cc1cocn1,9.29377,3.53254,2.60086,1.3204,47.12,-0.2395,0.0074,0.2468,485.0096,0.086195,-285.326726,-285.321574,-285.32063,-285.355221,18.123,-1123.136315997,-1129.679979849,-1135.606802354,-1052.262939501 -gdb_205,c1c[nH]cc1N,8.86789,3.46013,2.49766,1.8044,51.67,-0.1741,0.0558,0.2299,500.1351,0.098959,-265.43852,-265.432959,-265.432015,-265.467025,20.983,-1181.017118648,-1188.192684063,-1194.712502573,-1103.412453109 -gdb_206,c1c(nc[nH]1)N,9.23894,3.65185,2.62644,3.0074,47.82,-0.1849,0.0391,0.2241,471.183,0.087869,-281.504579,-281.499371,-281.498427,-281.532762,19.414,-1073.865564335,-1080.373460174,-1086.300282679,-1002.436214865 -gdb_207,c1cocc1N,9.15078,3.49098,2.53565,1.7218,47.62,-0.1947,0.029,0.2237,483.7409,0.086736,-285.306999,-285.301863,-285.300919,-285.33518,19.259,-1110.757445954,-1117.31114995,-1123.237972455,-1039.687031632 -gdb_208,c1c(nco1)N,9.54923,3.68153,2.66498,1.6737,43.75,-0.2057,0.0107,0.2164,455.3577,0.075457,-301.373831,-301.368911,-301.367967,-301.401842,17.986,-1004.090956098,-1009.891021785,-1015.224848285,-939.291239213 -gdb_209,c1c[nH]cc1O,8.97547,3.51643,2.52657,1.6811,47.51,-0.1864,0.05,0.2364,480.4033,0.086407,-285.316421,-285.311084,-285.31014,-285.344731,19.995,-1116.669835752,-1123.097410439,-1129.024232944,-1045.680370091 -gdb_210,c1c(nc[nH]1)O,9.37443,3.72661,2.66657,2.8207,43.71,-0.2006,0.0315,0.2321,450.9127,0.075668,-301.385442,-301.380615,-301.379671,-301.413294,18.065,-1011.376963097,-1017.235387121,-1022.569213621,-946.477472281 -gdb_211,c1c(nco1)O,9.6847,3.7549,2.70582,0.4508,39.79,-0.2242,0.001,0.2252,435.5044,0.063161,-321.252793,-321.24821,-321.247265,-321.280543,16.639,-940.409460251,-945.532443727,-950.272646713,-882.18352765 -gdb_212,Cn1cccc1,8.71953,3.56689,2.57362,2.0318,55.54,-0.2006,0.0463,0.2469,510.1975,0.110002,-249.387499,-249.381908,-249.380963,-249.416542,20.193,-1297.605153303,-1305.651073701,-1312.763260707,-1213.960713639 -gdb_213,Cn1ccnc1,9.19623,3.61466,2.63799,3.9054,51.11,-0.2216,0.0324,0.2541,488.8221,0.098859,-265.44727,-265.441887,-265.440943,-265.476219,18.783,-1186.507822398,-1193.795084415,-1200.314902925,-1109.181770855 -gdb_214,c1ccccc1,5.71227,5.71175,2.85601,0,57.28,-0.2475,0.0029,0.2503,456.6788,0.100175,-232.164586,-232.160188,-232.159244,-232.192047,17.214,-1306.672030844,-1314.578644244,-1321.098462754,-1229.028459747 -gdb_215,c1ccncc1,6.06065,5.83683,2.97332,2.1103,53.03,-0.2518,-0.0225,0.2293,432.2254,0.088683,-248.211932,-248.207665,-248.206721,-248.239325,16.093,-1187.777900614,-1194.87753744,-1200.804359945,-1116.469032872 -gdb_216,c1cnccn1,6.4337,5.94958,3.09109,0,49.2,-0.2493,-0.0511,0.1982,408.933,0.07674,-264.255612,-264.251446,-264.250502,-264.282954,15.146,-1066.58332239,-1072.857157372,-1078.190983872,-1001.619825656 -gdb_217,c1cncnc1,6.30165,6.09672,3.09875,2.2031,48.47,-0.2531,-0.0415,0.2116,408.2875,0.076933,-264.261826,-264.257646,-264.256702,-264.289179,15.138,-1070.482663316,-1076.747713172,-1082.081539672,-1005.526069181 -gdb_218,c1ncncn1,6.4674,6.46702,3.2336,0.0001,43.74,-0.2768,-0.0554,0.2214,384.8085,0.065246,-280.31408,-280.30997,-280.309026,-280.341405,14.209,-954.668347258,-960.088142491,-964.828972986,-896.071556838 -gdb_219,CC(C)(C)C#C,4.51049,2.68409,2.68378,0.6082,62.05,-0.2585,0.0629,0.3214,624.7654,0.140054,-234.476516,-234.468849,-234.467905,-234.506959,28.513,-1501.725673386,-1511.135170841,-1520.026973371,-1399.211410583 -gdb_220,CC(C)(C)C#N,4.48834,2.74542,2.74525,3.9525,56.9,-0.3156,0.0438,0.3594,602.0353,0.129886,-250.585843,-250.578524,-250.57758,-250.616127,26.404,-1421.725178485,-1430.463868819,-1438.762675344,-1325.488515718 -gdb_221,CC(C)(C#N)N,4.64233,2.79473,2.74828,2.8519,53.67,-0.2675,0.0349,0.3024,580.9124,0.119019,-266.630629,-266.623452,-266.622508,-266.660779,25.93,-1301.224625215,-1309.163241574,-1316.869052094,-1211.281250209 -gdb_222,CC(C)(C#C)O,4.76694,2.76751,2.71134,1.7721,54.93,-0.2589,0.0425,0.3014,587.1297,0.116168,-270.399081,-270.391629,-270.390685,-270.429359,27.393,-1316.801281122,-1324.5679600151,-1332.273770535,-1227.298417434 -gdb_223,CC(C)(C#N)O,4.7465,2.83377,2.77452,4.8465,49.98,-0.2931,0.0216,0.3148,564.648,0.105718,-286.506282,-286.499096,-286.498152,-286.5365,25.46,-1235.466702087,-1242.511118121,-1249.623932636,-1152.303561826 -gdb_224,CC(C)(C)C=O,4.42313,2.76203,2.72257,2.5692,56.92,-0.247,-0.0179,0.2291,611.1634,0.139975,-271.656372,-271.648691,-271.647747,-271.687368,27.295,-1477.911079327,-1487.311164147,-1496.202966677,-1375.487805329 -gdb_225,CC(C)(C=O)O,4.6175,2.83829,2.80928,2.8176,49.7,-0.2523,-0.0258,0.2265,570.0556,0.115843,-307.582044,-307.57441,-307.573465,-307.613529,26.432,-1294.936357526,-1302.588202272,-1310.293385283,-1205.9348735291 -gdb_226,CC(C)(C)CO,4.38057,2.60111,2.59415,1.3469,59.72,-0.2638,0.0725,0.3363,650.4504,0.163869,-272.841336,-272.83319,-272.832246,-272.872437,29.797,-1593.635034089,-1604.520432712,-1614.598227252,-1477.906686764 -gdb_227,CC(C)(CO)O,4.50357,2.67369,2.67044,0.1987,52.67,-0.2619,0.0727,0.3346,609.3369,0.139933,-308.769557,-308.761514,-308.76057,-308.800675,28.879,-1412.2598327291,-1421.432131782,-1430.323934312,-1309.657091157 -gdb_228,CCC(C)(C)C,4.2679,2.47516,2.46634,0.0414,66.63,-0.3031,0.0748,0.378,704.4105,0.187572,-236.917458,-236.909222,-236.908277,-236.948672,30.906,-1777.735507036,-1790.342162846,-1801.605321887,-1648.963130128 -gdb_229,CCC(C)(C)O,4.5327,2.58644,2.52034,1.3435,59.74,-0.2601,0.0658,0.3259,660.7696,0.163685,-272.84753,-272.839427,-272.838483,-272.878675,29.948,-1597.521824835,-1608.434206345,-1618.512000885,-1481.821087906 -gdb_230,CC(C)(C)OC,4.35981,2.71989,2.7163,1.0896,60.03,-0.2455,0.079,0.3245,644.1742,0.163225,-272.835594,-272.827416,-272.826471,-272.867062,29.597,-1590.031877411,-1600.897195746,-1610.974362777,-1474.533825889 -gdb_231,CC#CC(=O)C,9.59568,1.744,1.50329,3.5644,56.61,-0.2532,-0.0449,0.2082,786.3721,0.093473,-269.230258,-269.222736,-269.221792,-269.263526,23.826,-1211.205949129,-1217.151596904,-1223.671415414,-1136.950299123 -gdb_232,CC#CC(=O)N,10.67595,1.75821,1.52399,4.0759,52.6,-0.2502,-0.016,0.2342,756.8071,0.082966,-285.30044,-285.292874,-285.29193,-285.334226,23.663,-1106.641614423,-1111.670471549,-1117.597294054,-1039.088388046 -gdb_233,CC#CC(C)C,7.4644,1.70877,1.47982,0.1156,65.24,-0.2404,0.0633,0.3036,861.2875,0.140828,-234.486176,-234.478004,-234.477059,-234.519337,27.581,-1507.787410326,-1516.880015736,-1525.771190757,-1406.978716985 -gdb_234,CC#CC(C)O,8.01526,1.71359,1.49741,1.89,57.94,-0.2492,0.0416,0.2908,819.2949,0.117252,-270.408713,-270.400789,-270.399845,-270.441577,26.384,-1322.84544781,-1330.315942455,-1338.021752975,-1234.965322396 -gdb_235,CC(=O)CC#C,7.67676,2.29575,1.87888,2.2729,51.94,-0.246,-0.0185,0.2275,636.8813,0.093109,-269.219315,-269.212283,-269.211339,-269.250569,23.951,-1204.339118142,-1210.592245327,-1217.112063837,-1128.81966501 -gdb_236,CC(=O)CC#N,9.67999,2.17217,1.81363,5.6789,47.48,-0.274,-0.037,0.237,640.5669,0.082597,-285.324641,-285.317853,-285.316909,-285.356331,21.969,-1121.827959732,-1127.34501886,-1133.271841365,-1052.959474491 -gdb_237,C#CCC(=O)N,9.4168,2.22029,1.85862,3.7732,48.37,-0.2498,0.0244,0.2742,627.6953,0.082749,-285.287913,-285.280928,-285.279984,-285.319587,23.677,-1098.78080918,-1104.174249035,-1110.10107154,-1029.902283795 -gdb_238,C(C#N)C(=O)N,9.72555,2.25446,1.8741,6.7117,43.68,-0.2741,0.0051,0.2792,603.7082,0.072367,-301.394865,-301.38819,-301.387246,-301.426589,21.668,-1017.289980404,-1021.988767796,-1027.322594296,-954.820204436 -gdb_239,CC(=N)NC=O,7.49331,2.71579,2.01778,0.9105,50.18,-0.2611,-0.0177,0.2434,587.7789,0.096761,-302.588564,-302.582194,-302.58125,-302.618688,21.828,-1138.495226281,-1145.162509406,-1151.682327916,-1061.650474141 -gdb_240,CC(=N)OC=O,9.27563,2.24606,1.83479,4.0954,45.3,-0.2723,-0.0251,0.2472,632.4706,0.083113,-322.460671,-322.454075,-322.45313,-322.491611,21.35,-1070.512156239,-1076.149069586,-1082.075264582,-1000.917015576 -gdb_241,CC(=O)CC=O,7.62965,2.075,1.80193,2.6833,48.15,-0.2505,-0.0381,0.2124,667.8025,0.09322,-306.397642,-306.390688,-306.389744,-306.429362,22.667,-1179.5650628221,-1185.8665082,-1192.38632671,-1104.082005212 -gdb_242,CC(=O)NC=N,8.55761,2.46723,1.93829,5.1423,49.82,-0.2397,-0.0114,0.2283,621.2041,0.095742,-302.579654,-302.57277,-302.571825,-302.610884,22.603,-1132.904121091,-1139.24886459,-1145.768055591,-1056.753393905 -gdb_243,CC(=O)NC=O,8.68161,2.49189,1.95985,5.6602,45.18,-0.2511,-0.0298,0.2213,600.473,0.083351,-322.479769,-322.473128,-322.472183,-322.510598,21.535,-1082.496323121,-1088.104998563,-1094.031193559,-1012.831528959 -gdb_244,CC(=O)OC=N,9.62372,2.25349,1.84676,0.9137,45.91,-0.2768,-0.0235,0.2533,633.5112,0.083216,-322.464725,-322.458133,-322.457189,-322.495484,21.339,-1073.056077725,-1078.695501108,-1084.622323613,-1003.347357933 -gdb_245,C(=O)NC(=N)N,8.34296,2.73401,2.06751,2.4787,46.25,-0.2336,-0.0146,0.2189,561.2611,0.08593,-318.647923,-318.641827,-318.640883,-318.67749,21.711,-1027.139361668,-1033.089402006,-1039.016224511,-956.322460982 -gdb_246,C(C=O)C(=O)N,8.23674,2.10689,1.8256,3.7344,44.18,-0.2502,-0.0278,0.2223,637.4959,0.083052,-322.469844,-322.463011,-322.462067,-322.501174,22.336,-1076.268296296,-1081.75649001,-1087.683312515,-1006.917884143 -gdb_247,C(=N)NC(=O)N,8.72614,2.55084,1.99804,5.2585,46.05,-0.2443,0.0042,0.2484,586.8385,0.085659,-318.641916,-318.635509,-318.634565,-318.672134,22.001,-1023.369915105,-1029.124800144,-1035.051622649,-952.961522778 -gdb_248,C(=O)NC(=O)N,8.85115,2.58309,2.01992,6.1119,41.58,-0.2548,-0.0128,0.242,566.0758,0.073232,-338.542975,-338.536767,-338.535823,-338.573022,20.96,-973.554485631,-978.545692217,-983.879518717,-909.776353398 -gdb_249,NC(=O)OC=N,10.30398,2.31232,1.8886,1.994,42.07,-0.2743,0.0024,0.2767,600.144,0.0727,-338.531538,-338.524995,-338.52405,-338.562187,21.164,-966.377665198,-971.158656269,-976.49185526,-902.977293383 -gdb_250,CC(C)CC#C,7.28576,2.0531,1.72307,0.6828,62.17,-0.259,0.0553,0.3143,738.9549,0.140781,-234.476081,-234.46852,-234.467575,-234.506975,27.444,-1501.452706971,-1510.92872038,-1519.819895401,-1399.221450727 -gdb_251,CC(C)CC#N,7.32032,2.08565,1.74516,3.9826,57.19,-0.3161,0.0346,0.3507,713.1432,0.130632,-250.585183,-250.578,-250.577056,-250.615918,25.297,-1421.311022545,-1430.135054103,-1438.433860628,-1325.357366337 -gdb_252,CC(O)CC#C,7.60425,2.09483,1.75454,1.4348,54.82,-0.2622,0.0545,0.3167,692.7907,0.117241,-270.401061,-270.39373,-270.392786,-270.431817,26.225,-1318.043748942,-1325.886356424,-1333.592166944,-1228.840834556 -gdb_253,CC(O)CC#N,8.13877,2.09686,1.78822,4.9064,50.45,-0.2866,0.0348,0.3214,674.7315,0.106844,-286.508374,-286.501342,-286.500397,-286.539045,24.229,-1236.779450915,-1243.920503335,-1251.032690341,-1153.900572231 -gdb_254,CN(C)CC#N,8.08563,2.19066,1.84258,4.0824,54.43,-0.2371,0.0217,0.2588,671.7683,0.119064,-266.609146,-266.602164,-266.60122,-266.639636,24.109,-1287.743849368,-1295.804829982,-1303.510640502,-1198.013827422 -gdb_255,CC(C)CC=O,7.05919,1.96028,1.67683,2.7416,57.47,-0.2481,-0.0197,0.2284,750.1795,0.140549,-271.653205,-271.645574,-271.644629,-271.685015,26.267,-1475.923758324,-1485.355218594,-1494.246393615,-1374.0112766521 -gdb_256,CC(C)NC=O,6.05601,2.21302,1.97997,3.6603,54.8,-0.2484,0.0348,0.2832,684.3066,0.130467,-287.72789,-287.72048,-287.719536,-287.760264,25.451,-1374.185096645,-1382.866056151,-1391.164862676,-1279.003904016 -gdb_257,CC(C)OC=O,7.4514,2.03598,1.73685,4.1216,51.48,-0.2748,0.0115,0.2863,712.2912,0.117552,-307.60208,-307.594822,-307.593878,-307.634011,24.383,-1307.50912785,-1315.3969159801,-1323.1027265,-1218.787512867 -gdb_258,CC(O)CC=O,7.6927,1.90998,1.63513,3.3205,50.52,-0.2437,-0.0204,0.2232,730.3237,0.11705,-307.577822,-307.570462,-307.569518,-307.609331,25.112,-1292.2870145281,-1300.11079674,-1307.81660726,-1203.300590747 -gdb_259,CN(C)CC=O,8.00355,1.98325,1.71486,2.7328,54.59,-0.2267,-0.0252,0.2016,722.1956,0.129063,-287.681216,-287.673848,-287.672904,-287.712476,25.118,-1344.896741579,-1353.604056463,-1361.902862988,-1249.016503924 -gdb_260,CC(=O)CCO,8.72739,1.81809,1.54762,1.2601,50.08,-0.2458,-0.0111,0.2348,760.732,0.117054,-307.586014,-307.578343,-307.577399,-307.618405,25.274,-1297.427568256,-1305.056195169,-1312.762005689,-1208.994607413 -gdb_261,CCCC(=O)C,8.36053,1.7817,1.52355,2.5426,57.31,-0.2415,-0.0071,0.2345,817.4605,0.140374,-271.666055,-271.658117,-271.657173,-271.699054,26.57,-1483.987248974,-1493.226063981,-1502.117866511,-1382.820875503 -gdb_262,CCCC(=O)N,8.69227,1.82351,1.56698,3.4104,53.75,-0.243,0.0359,0.2789,778.0458,0.130316,-287.736841,-287.729087,-287.728143,-287.769373,26.19,-1379.8019297041,-1388.267026114,-1396.565832639,-1284.719883497 -gdb_263,CCNC(=O)C,7.47672,2.0437,1.81354,3.4941,54.72,-0.2402,0.0381,0.2783,725.3315,0.130219,-287.734664,-287.726871,-287.725927,-287.767999,25.795,-1378.435842611,-1386.87646617,-1395.175272695,-1283.857686131 -gdb_264,CCNC(=O)N,8.47929,1.99776,1.7207,3.5648,50.96,-0.2427,0.0598,0.3025,719.1944,0.120088,-303.795699,-303.788437,-303.787493,-303.827496,25.169,-1268.131683082,-1276.016333667,-1283.722144187,-1178.965791727 -gdb_265,CCOC(=O)C,8.4155,2.08732,1.72634,1.9371,50.66,-0.2654,0.0196,0.285,719.0142,0.117704,-307.614861,-307.607387,-307.606443,-307.647075,24.457,-1315.5293203791,-1323.281566565,-1330.987377085,-1226.985290443 -gdb_266,CCOC(=O)N,8.98436,2.12697,1.75865,2.4228,46.82,-0.2644,0.0591,0.3235,686.248,0.107556,-323.6788,-323.671741,-323.670797,-323.710041,24.01,-1207.0474469861,-1214.170929154,-1221.283743669,-1124.27022476 -gdb_267,C[NH2+]CC([O-])=O,7.07591,2.3079,2.07473,5.2128,46.17,-0.2494,0.0196,0.2691,624.3195,0.108531,-323.654114,-323.64761,-323.646666,-323.684532,22.427,-1191.556759812,-1199.028509475,-1206.14132399,-1108.263097679 -gdb_268,CC(=O)COC,8.89923,1.94768,1.64777,3.6117,51.17,-0.2449,-0.0102,0.2347,743.2534,0.116412,-307.571921,-307.564235,-307.563291,-307.604498,24.783,-1288.584083919,-1296.203298197,-1303.909108717,-1200.26783975 -gdb_269,COCC(=O)N,9.29932,1.99725,1.69178,4.2922,47.53,-0.2464,0.0274,0.2738,706.1403,0.10636,-323.641347,-323.63393,-323.632986,-323.673408,24.375,-1183.545352409,-1190.444186355,-1197.55700087,-1101.282687563 -gdb_270,C(CO)C(=O)N,9.17009,1.86544,1.58189,2.1536,46.39,-0.2471,0.0327,0.2798,722.9054,0.106736,-323.657279,-323.649644,-323.6487,-323.69021,25.021,-1193.542825797,-1200.304862781,-1207.417677296,-1111.826093781 -gdb_271,[NH3+]CCC([O-])=O,8.91475,1.86414,1.62849,14.8809,54.51,-0.167,-0.0333,0.1338,714.9069,0.107753,-323.582949,-323.575941,-323.574996,-323.614532,23.572,-1146.900081827,-1154.0555669541,-1161.16775396,-1064.3374676791 -gdb_272,CC(C)CCO,6.8197,1.72205,1.47522,1.3839,60.25,-0.2613,0.0807,0.342,850.8528,0.164714,-272.837559,-272.829406,-272.828462,-272.869568,28.734,-1591.264932596,-1602.145938656,-1612.223733196,-1476.106363443 -gdb_273,CC(O)CCO,7.4215,1.74761,1.51679,0.18,53.18,-0.2583,0.0719,0.3302,802.5075,0.141169,-308.764658,-308.756772,-308.755828,-308.796363,27.553,-1409.185666138,-1418.456484104,-1427.348286634,-1306.951272349 -gdb_274,CCCC(C)C,6.59674,1.69478,1.45846,0.0898,67.45,-0.3042,0.0859,0.3901,906.7075,0.188151,-236.917664,-236.909314,-236.90837,-236.949789,29.991,-1777.86477389,-1790.399893674,-1801.663680224,-1649.664057681 -gdb_275,CCCC(C)O,7.1604,1.71893,1.49915,1.3758,60.39,-0.2613,0.0739,0.3352,858.1408,0.164563,-272.84456,-272.836468,-272.835524,-272.876391,28.823,-1595.658123105,-1606.5774072141,-1616.655201754,-1480.38785735 -gdb_276,CCOC(C)C,6.73269,1.92812,1.63086,0.9735,61.19,-0.2458,0.0875,0.3333,814.3456,0.163926,-272.839582,-272.831387,-272.830442,-272.871875,28.558,-1592.534383303,-1603.389033985,-1613.466201016,-1477.554026706 -gdb_277,CC(C)COC,6.99745,1.88283,1.60043,0.9451,61.01,-0.2508,0.0876,0.3384,817.8428,0.16427,-272.83269,-272.824541,-272.823597,-272.864643,28.268,-1588.209591275,-1599.093107371,-1609.170901911,-1473.015881618 -gdb_278,COCC(C)O,6.31223,2.13733,1.91565,2.2037,53.61,-0.2581,0.0777,0.3359,711.2834,0.141325,-308.759135,-308.751467,-308.750523,-308.790567,26.669,-1405.719933931,-1415.127548859,-1424.019351389,-1303.314230185 -gdb_279,CC(=O)C(=O)C,5.28135,3.3693,2.10993,0.0005,47.03,-0.2408,-0.0826,0.1582,581.337,0.092927,-306.406578,-306.399338,-306.398393,-306.43831,23.569,-1185.1724832461,-1191.29446105,-1197.813652051,-1109.696955744 -gdb_280,CC(=O)C(=N)N,5.34084,3.5511,2.16491,1.9354,48.43,-0.2483,-0.0515,0.1968,562.5203,0.09552,-302.580808,-302.574009,-302.573065,-302.611309,23.683,-1133.628266477,-1140.026348241,-1146.546166751,-1057.02008523 -gdb_281,CC(=O)C(=O)N,5.43774,3.54714,2.17517,1.1652,43.45,-0.2416,-0.0632,0.1784,547.5835,0.083247,-322.482659,-322.475927,-322.474982,-322.513285,22.796,-1084.3098241311,-1089.861396254,-1095.78759125,-1014.517645642 -gdb_282,NC(=[NH2+])C([O-])=O,5.47512,3.91202,2.28171,8.5052,41.06,-0.2349,-0.0376,0.1973,506.6426,0.073524,-338.530072,-338.524237,-338.523292,-338.559249,20.891,-965.457737004,-970.683004447,-976.016203438,-901.133671941 -gdb_283,C(=O)(C(=O)N)N,5.64251,3.73654,2.24793,0.0024,39.85,-0.2422,-0.0321,0.21,513.8164,0.073748,-338.559964,-338.553802,-338.552858,-338.589499,21.839,-984.215236032,-989.235308032,-994.569134532,-920.115819191 -gdb_284,CC(C)C(=O)C,4.73706,2.78011,2.2501,2.5905,56.8,-0.2389,-0.0081,0.2308,650.5524,0.140412,-271.665153,-271.657306,-271.656362,-271.697004,27.077,-1483.421235856,-1492.717154182,-1501.608956712,-1381.534482053 -gdb_285,CC(C)C(=O)N,4.90809,2.61486,2.52356,3.4399,53.35,-0.2409,0.0371,0.278,617.1359,0.130071,-287.737498,-287.729645,-287.728701,-287.770224,26.737,-1380.2142031171,-1388.617176136,-1396.915982661,-1285.253893656 -gdb_286,CC([NH3+])C([O-])=O,4.85146,3.44622,2.14957,5.0933,45.76,-0.251,0.0174,0.2683,578.6969,0.108391,-323.665247,-323.658667,-323.657723,-323.695493,23.344,-1198.5428175091,-1205.966876488,-1213.079691003,-1115.141223828 -gdb_287,CC(O)C(C)=O,4.86781,3.19439,2.14328,2.9304,49.94,-0.263,-0.0258,0.2371,606.3478,0.117268,-307.594137,-307.586914,-307.58597,-307.625022,25.252,-1302.524823863,-1310.434574808,-1318.140385328,-1213.146834466 -gdb_288,CC(O)C(N)=O,5.05033,3.24897,2.23698,4.1096,46.24,-0.26,0.0186,0.2786,574.3293,0.10692,-323.665987,-323.658861,-323.657917,-323.69684,24.979,-1199.007174169,-1206.088613234,-1213.201427749,-1115.986478451 -gdb_289,CC(=O)N(C)C,4.91512,3.39317,2.0861,3.5335,54.99,-0.2342,0.0354,0.2696,622.3344,0.129864,-287.723848,-287.716142,-287.715198,-287.755519,25.808,-1371.648705267,-1380.143922109,-1388.442728634,-1276.026373811 -gdb_290,CN(C)C(=O)N,5.07057,3.5194,2.14443,3.6689,50.94,-0.2306,0.0604,0.2909,591.7927,0.119711,-303.785832,-303.778493,-303.777549,-303.816841,25.1,-1261.940051779,-1269.776384171,-1277.482194691,-1172.279683332 -gdb_291,CC(C)C(C)C,4.19798,2.86549,1.86359,0,66.87,-0.3016,0.0822,0.3838,747.1084,0.187721,-236.916033,-236.907667,-236.906723,-236.94792,30.606,-1776.841306711,-1789.366386351,-1800.630172901,-1648.49124336 -gdb_292,CC(C)C(C)O,4.47958,2.66966,2.28942,1.414,59.83,-0.2613,0.0684,0.3297,675.0478,0.164151,-272.843742,-272.8356,-272.834656,-272.875156,29.475,-1595.144820743,-1606.032729402,-1616.110523942,-1479.612883735 -gdb_293,CC(O)C(C)O,4.73128,2.64326,2.42091,0.1664,52.62,-0.2564,0.0643,0.3208,632.2372,0.140737,-308.772292,-308.764288,-308.763343,-308.804403,28.004,-1413.976069844,-1423.172841748,-1432.064016769,-1311.996444709 -gdb_294,CC1(CCC1)C,4.94405,3.06969,2.80861,0.0245,63.32,-0.2837,0.0812,0.3649,603.4335,0.165997,-235.699029,-235.692187,-235.691243,-235.728837,26.214,-1641.011963589,-1652.716261457,-1662.794055997,-1524.728270799 -gdb_295,CC1(CCO1)C,5.10608,3.28695,2.96998,1.636,56.17,-0.2392,0.0812,0.3205,560.0105,0.141947,-271.626697,-271.619919,-271.618974,-271.656931,24.691,-1459.289749752,-1469.256475199,-1478.14765022,-1356.388313896 -gdb_296,CC1(COC1)C,5.16119,3.14248,2.83176,1.888,56.09,-0.2425,0.0728,0.3154,569.1031,0.142192,-271.618179,-271.611373,-271.610429,-271.649191,24.362,-1453.94462809,-1463.893783285,-1472.785585815,-1351.531394236 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-gdb_405,C#CC1(CC1)O,6.13748,3.07004,2.45758,1.2031,52.54,-0.2424,0.035,0.2774,544.2268,0.094491,-269.176442,-269.170213,-269.169268,-269.205661,23.372,-1177.435924785,-1184.192941697,-1190.712132698,-1100.639490838 -gdb_406,C1CC1(C#N)O,6.09849,3.15469,2.5059,3.5524,47.42,-0.2828,0.0136,0.2964,521.6025,0.084237,-285.282853,-285.276998,-285.276054,-285.311886,21.226,-1095.60561364,-1101.708138665,-1107.63496117,-1025.069836986 -gdb_407,CC1(CC1)C=O,5.91437,3.00538,2.3965,2.9392,54.61,-0.2482,-0.0141,0.2341,572.0979,0.118497,-270.439135,-270.432679,-270.431735,-270.468877,23.265,-1341.935526608,-1350.327204465,-1358.033014985,-1252.096318096 -gdb_408,CC1(CN1)C=O,6.11932,3.04137,2.41582,3.0447,50.74,-0.2483,-0.0234,0.2249,553.6489,0.107129,-286.477365,-286.471021,-286.470076,-286.507087,22.432,-1217.321024334,-1224.893802946,-1232.005989952,-1133.846639609 -gdb_409,CC1(CO1)C=O,6.21253,3.0959,2.43202,2.2978,47.26,-0.2592,-0.0374,0.2218,538.1677,0.094183,-306.358581,-306.352296,-306.351351,-306.388334,21.75,-1155.053933773,-1161.7751826721,-1168.294373673,-1078.33656596 -gdb_410,C1CC1(C=O)O,6.6913,3.03598,2.50133,2.375,48.35,-0.2519,-0.0315,0.2204,528.8623,0.094927,-306.364186,-306.358187,-306.357242,-306.393465,21.796,-1158.571121718,-1165.471838191,-1171.991029192,-1081.556314639 -gdb_411,CC1(CC1)CO,5.32426,2.84956,2.38565,1.3206,56.77,-0.2616,0.0757,0.3373,610.3779,0.142009,-271.618137,-271.611049,-271.610104,-271.648484,25.913,-1453.918272712,-1463.690470369,-1472.58164539,-1351.087745373 -gdb_412,CC1(CO)CN1,5.30044,2.98932,2.47639,2.1168,52.8,-0.2463,0.0724,0.3186,582.3057,0.13149,-287.663174,-287.656474,-287.65553,-287.693286,24.487,-1333.5752242011,-1342.701715097,-1351.000521622,-1236.974606214 -gdb_413,CC1(CO)CO1,5.44881,3.03126,2.49382,1.7232,49.21,-0.2611,0.081,0.3421,566.509,0.118491,-307.545713,-307.539052,-307.538108,-307.575814,23.915,-1272.138328047,-1280.4007390501,-1288.10654957,-1182.268371594 -gdb_414,CCC1(CC1)C,5.14779,2.74148,2.30804,0.1151,63.52,-0.2627,0.0859,0.3486,658.7763,0.165551,-235.696677,-235.689426,-235.688482,-235.727158,27.138,-1639.536062421,-1650.983709108,-1661.061503648,-1523.674683188 -gdb_415,CCC1(C)CO1,5.34711,2.88729,2.39735,1.7595,56.33,-0.2587,0.0877,0.3465,616.3779,0.141536,-271.623066,-271.616004,-271.61506,-271.653614,25.512,-1457.011264573,-1466.799777464,-1475.691579994,-1354.306866543 -gdb_416,CCC1(CC1)O,5.61124,2.75377,2.3805,1.3751,56.44,-0.2519,0.0723,0.3242,618.4343,0.141819,-271.621836,-271.614856,-271.613912,-271.652038,26.023,-1456.239428503,-1466.079397132,-1474.971199662,-1353.317912359 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-gdb_641,C1CC12CCO2,7.74808,3.11668,2.80799,1.6374,53.44,-0.224,0.0811,0.3051,524.6466,0.119866,-270.394284,-270.388609,-270.387665,-270.423475,20.986,-1313.7911204491,-1322.672882835,-1330.378693355,-1223.606154478 -gdb_642,C1CC12COC2,7.87479,2.95258,2.68219,1.8251,53.32,-0.241,0.0696,0.3106,534.4491,0.120166,-270.389803,-270.384161,-270.383217,-270.418893,20.683,-1310.97925262,-1319.881722803,-1327.587533323,-1220.7309082401 -gdb_643,C1C2(N1)COC2,8.1915,3.01004,2.71509,1.9279,49.82,-0.2449,0.0588,0.3037,513.7183,0.108945,-286.43116,-286.425701,-286.424756,-286.460065,19.776,-1188.326970989,-1196.455095066,-1203.567282072,-1104.339911411 -gdb_644,C1CC2(C1)CO2,7.69236,3.03473,2.71562,1.8101,53.28,-0.2579,0.0764,0.3343,531.2446,0.120036,-270.399529,-270.393975,-270.393031,-270.428396,20.831,-1317.082405154,-1326.040096129,-1333.745906649,-1226.694126267 -gdb_645,C1C2(CO1)CO2,8.47292,3.05155,2.7368,1.7363,46.16,-0.2554,0.0656,0.3209,497.7555,0.096163,-306.313924,-306.308576,-306.307632,-306.342736,19.054,-1127.03126436,-1134.340489192,-1140.860307702,-1049.723410578 -gdb_646,C1C2CC1C=C2,5.83369,4.67863,4.29188,0.1535,56.94,-0.2223,0.0181,0.2404,430.2843,0.122474,-233.260156,-233.255731,-233.254787,-233.287494,18.431,-1366.30044606,-1375.967222205,-1383.673032725,-1275.208729584 -gdb_647,C1C2OC1C=C2,6.23406,4.83811,4.45696,1.7949,49.13,-0.2346,0.0008,0.2354,397.1306,0.098138,-269.175627,-269.171364,-269.17042,-269.20288,17.166,-1176.92450495,-1184.915204556,-1191.435023066,-1098.894388309 -gdb_648,C1C2CC1CC2,5.27135,4.42599,3.97117,0.047,59.48,-0.2957,0.0922,0.3879,471.6447,0.146796,-234.491176,-234.486445,-234.485501,-234.518869,19.641,-1510.924955326,-1522.176819205,-1531.068621735,-1406.685042773 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-gdb_689,CC1CC2OC12,6.51241,3.58887,2.9665,1.8181,52.62,-0.2504,0.0893,0.3397,504.2055,0.119783,-270.394309,-270.388733,-270.387789,-270.422993,21.008,-1313.806808174,-1322.750693951,-1330.456504471,-1223.30369514 -gdb_690,CC1OC2CC12,6.83781,3.52199,3.0011,1.6252,52.69,-0.2317,0.0887,0.3204,503.2217,0.11981,-270.389386,-270.383858,-270.382914,-270.417957,21.073,-1310.717581367,-1319.691587576,-1327.397398096,-1220.143559816 -gdb_691,OC1CC2CC12,6.44379,3.58724,2.94944,1.4055,52.75,-0.25,0.0768,0.3269,499.0357,0.12054,-270.396464,-270.390923,-270.389979,-270.425102,21.241,-1315.159090069,-1324.124938661,-1331.830749181,-1224.627111621 -gdb_692,OC1CC2NC12,6.47529,3.78861,3.09072,2.6703,49.06,-0.2377,0.0756,0.3133,471.5514,0.109636,-286.438448,-286.433283,-286.432339,-286.466745,19.981,-1192.900256581,-1201.212868304,-1208.325682819,-1108.531671531 -gdb_693,OC1CC2OC12,6.64811,3.82504,3.12955,1.9201,45.31,-0.2521,0.0773,0.3294,456.2711,0.096669,-306.320451,-306.315325,-306.31438,-306.348781,19.349,-1131.127015603,-1138.575547433,-1145.094738434,-1053.516702483 -gdb_694,OC1CN2CC12,6.88853,3.57139,3.00581,1.7907,49.2,-0.235,0.0621,0.2971,480.0539,0.108991,-286.432515,-286.427104,-286.426159,-286.461069,20.301,-1189.1772456841,-1197.335490193,-1204.447677199,-1104.969930447 -gdb_695,C1C2C3CC2C13,8.06963,4.05535,4.05535,0,57.31,-0.2893,0.1064,0.3958,432.3178,0.121716,-233.217482,-233.213109,-233.212165,-233.244779,17.897,-1339.522126994,-1349.221533607,-1356.927344127,-1248.404682649 -gdb_696,C1C2C3CN2C13,8.31313,4.25097,4.22223,1.6815,53.69,-0.2293,0.0946,0.324,410.3314,0.109902,-249.24868,-249.244386,-249.243442,-249.275913,17.197,-1210.494981432,-1219.354781003,-1226.467595518,-1125.714750478 -gdb_697,C1C2C3OC2C13,8.56689,4.1967,4.11734,1.8496,49.26,-0.2321,0.0778,0.3099,399.7024,0.097292,-269.12958,-269.125375,-269.124431,-269.156785,16.757,-1148.029598027,-1156.0566931551,-1162.576511665,-1069.969360954 -gdb_698,N1C2C3NC2C13,8.63601,4.17475,4.17436,1.5668,49.54,-0.2251,0.0625,0.2876,396.1319,0.09889,-265.283843,-265.279706,-265.278762,-265.310999,16.494,-1083.955909055,-1092.025047286,-1098.544865796,-1005.504733875 -gdb_699,N1C2C3OC2C13,8.8663,4.23287,4.1998,1.4437,45.55,-0.2396,0.0534,0.2929,381.938,0.085719,-285.160699,-285.156611,-285.155667,-285.187831,16.085,-1018.952879254,-1026.164212682,-1032.091035187,-947.224207991 -gdb_700,O1C2C3OC2C13,9.10592,4.2604,4.2604,0,41.73,-0.2495,0.0447,0.2942,367.7712,0.072528,-305.036659,-305.032628,-305.031683,-305.063763,15.634,-953.387601389,-959.746150086,-965.079349077,-888.378924007 -gdb_701,C1CC1C2CC2,9.20498,2.24291,2.01331,0,60.97,-0.2473,0.0925,0.3399,665.6195,0.143702,-234.469389,-234.463258,-234.462314,-234.499031,23.14,-1497.253416743,-1507.626768022,-1516.518570552,-1394.236519231 -gdb_702,C1CC1C1CO1,10.07023,2.28283,2.06299,1.8416,53.86,-0.2596,0.0938,0.3534,624.9793,0.119787,-270.392715,-270.386836,-270.385891,-270.422223,21.36,-1312.806558828,-1321.5603093781,-1329.265492389,-1222.82051321 -gdb_703,C1CC1N2CC2,8.24798,2.66153,2.59489,1.0782,56.86,-0.2188,0.0925,0.3114,568.5492,0.132005,-250.500016,-250.494143,-250.493199,-250.5293,22.08,-1367.867963542,-1377.51403189,-1385.812838415,-1271.003791775 -gdb_704,C1NC1C1CN1,8.59504,2.64585,2.63113,2.8886,53.03,-0.2328,0.0704,0.3032,550.0663,0.121976,-266.553159,-266.547497,-266.546553,-266.582241,20.774,-1252.611502985,-1261.500795479,-1269.206605999,-1161.997948367 -gdb_705,C1NC1C1CO1,10.64531,2.29727,2.08154,2.6444,50.31,-0.2493,0.0746,0.3238,605.2204,0.108598,-286.432042,-286.426314,-286.42537,-286.461426,20.405,-1188.880433927,-1196.839758083,-1203.952572598,-1105.19395116 -gdb_706,C1OC1C1CO1,8.58988,2.85701,2.76639,1.903,45.96,-0.2647,0.0726,0.3373,507.0283,0.096139,-306.31359,-306.308102,-306.307158,-306.34263,19.299,-1126.821676354,-1134.043049926,-1140.562868436,-1049.656894624 -gdb_707,C1C2C1C1CC21,7.4064,3.88262,3.77802,0.339,55.33,-0.2073,0.0868,0.2941,449.4946,0.121076,-233.219124,-233.214384,-233.21344,-233.2467,19.575,-1340.552496772,-1350.021607582,-1357.727418102,-1249.610127438 -gdb_708,C1C2C1C1NC21,7.5551,4.04959,3.93446,1.6601,52.06,-0.2059,0.0799,0.2857,426.3704,0.109564,-249.25941,-249.254832,-249.253888,-249.286862,18.749,-1217.228153002,-1225.909740017,-1233.022554532,-1132.585346519 -gdb_709,C1C2C1C1OC21,7.66602,4.16292,4.02296,1.8604,48.16,-0.2318,0.0634,0.2952,409.078,0.09688,-269.144656,-269.140183,-269.139239,-269.172057,17.954,-1157.489923711,-1165.348846427,-1171.868664937,-1079.552678402 -gdb_710,C1C2C1N1CC21,7.69936,4.03933,3.91927,1.5349,52,-0.2206,0.0711,0.2917,427.1373,0.109407,-249.257629,-249.253018,-249.252074,-249.285119,18.623,-1216.110559473,-1224.771438691,-1231.884253206,-1131.491598332 -gdb_711,N1C2C1C1NC21,7.83461,4.13288,3.97847,2.8506,48.92,-0.2009,0.0708,0.2717,409.7592,0.097677,-265.289023,-265.284536,-265.283592,-265.316426,18.091,-1087.206405675,-1095.055915756,-1101.575734266,-1008.910225218 -gdb_712,N1C2C1C1OC21,7.96507,4.25305,4.06914,3.3094,44.98,-0.2233,0.0552,0.2785,392.5089,0.085037,-285.174014,-285.169639,-285.168695,-285.20136,17.268,-1027.308161589,-1034.339399934,-1040.266222439,-955.713777252 -gdb_713,O1C2C1C1OC21,8.11323,4.36927,4.15208,3.1711,41.15,-0.256,0.0396,0.2955,376.0072,0.072361,-305.057353,-305.053089,-305.052145,-305.084646,16.443,-966.373272635,-972.585611735,-977.919438235,-901.483194454 -gdb_714,C1C2C3C1CN23,6.1754,5.44278,4.33078,1.7558,52.12,-0.2359,0.0934,0.3294,400.0483,0.110586,-249.280474,-249.276201,-249.275257,-249.307696,17.203,-1230.446002578,-1239.318979838,-1246.431794353,-1145.658869025 -gdb_715,C1C2C3CC1C23,5.97304,5.2497,4.16578,0.2808,55.83,-0.2442,0.1074,0.3515,420.7831,0.122208,-233.24225,-233.237852,-233.236908,-233.269547,18.147,-1355.064269906,-1364.747988794,-1372.453799314,-1263.946825561 -gdb_716,C1C2C3CC1N23,6.30002,5.36887,4.24885,1.6922,52.04,-0.2409,0.0905,0.3314,402.5187,0.110858,-249.292101,-249.287806,-249.286862,-249.319353,17.15,-1237.742049721,-1246.601221783,-1253.714036298,-1152.973741438 -gdb_717,C1C2C3CN1C23,6.18567,5.559,4.35023,1.6597,52.16,-0.2238,0.0883,0.3121,397.6097,0.110471,-249.269471,-249.265191,-249.264247,-249.29668,17.297,-1223.541521051,-1232.410105748,-1239.522920263,-1138.746229881 -gdb_718,C1C2C3OC1C23,6.29327,5.52309,4.39133,1.7566,48.29,-0.2298,0.084,0.3137,384.9781,0.097855,-269.154939,-269.150758,-269.149814,-269.182103,16.78,-1163.942598758,-1171.984754102,-1178.504572612,-1085.856633816 -gdb_719,C12C3C1C1C2C31,6.96309,5.38545,5.38524,0.0001,51.49,-0.2242,0.085,0.3092,362.9129,0.097379,-231.975652,-231.971606,-231.970662,-232.002516,16.7,-1188.114245438,-1196.241742006,-1202.761560516,-1110.096051468 -gdb_720,C12C3C1N1C2C31,7.20593,5.64602,5.53085,1.9051,47.5,-0.2152,0.0669,0.2821,344.2262,0.085878,-248.018573,-248.014653,-248.013709,-248.045371,15.652,-1066.443387883,-1073.760770332,-1079.687592837,-994.761152286 -gdb_721,c1ccnnc1,6.27422,5.98676,3.06356,3.9853,48.99,-0.2329,-0.0503,0.1826,412.1508,0.076104,-264.226909,-264.222683,-264.221738,-264.254291,15.478,-1048.571931563,-1054.808116005,-1060.141314996,-983.633535189 -gdb_722,c1cnnnc1,6.37607,6.29157,3.16677,4.753,45.02,-0.2556,-0.0696,0.186,391.8571,0.063368,-280.24835,-280.244113,-280.243169,-280.275768,14.974,-913.422180688,-918.762282278,-923.503112773,-854.883748605 -gdb_723,c1nncnn1,6.85315,6.3438,3.29432,0.0004,41.23,-0.2475,-0.1121,0.1355,369.6437,0.051463,-296.285473,-296.281268,-296.280324,-296.312924,14.117,-788.113025951,-792.584027576,-796.731862066,-735.972675632 -gdb_724,c1ncnnn1,6.76114,6.45723,3.30285,2.5272,40.74,-0.2631,-0.1005,0.1627,369.079,0.051491,-296.296482,-296.292265,-296.291321,-296.323929,14.143,-795.021272532,-799.484744049,-803.632578539,-742.878412177 -gdb_725,c1cnnnn1,6.64966,6.41692,3.26561,4.38,41.36,-0.2639,-0.0979,0.166,372.8252,0.050401,-296.265627,-296.261303,-296.260359,-296.293176,14.62,-775.659482337,-780.055810391,-784.203644881,-723.5806279 -gdb_726,Cc1ccn[nH]1,9.07138,3.47643,2.55327,2.6766,51.32,-0.2317,0.026,0.2577,501.8132,0.09876,-265.44066,-265.435164,-265.43422,-265.469825,19.333,-1182.359987908,-1189.576341408,-1196.096159918,-1105.169478309 -gdb_727,Cc1ccno1,9.28026,3.56436,2.61716,3.1194,48.06,-0.2527,-0.0071,0.2456,483.7794,0.08558,-285.293918,-285.288674,-285.28773,-285.322634,18.293,-1102.5490007251,-1109.0349337491,-1114.961756254,-1031.814303718 -gdb_728,Cc1cnn[nH]1,9.49204,3.5053,2.60151,4.8091,47.65,-0.251,0.0018,0.2527,483.3848,0.086723,-281.476832,-281.471555,-281.470611,-281.50559,18.283,-1056.454072112,-1062.91866983,-1068.845492335,-985.385540317 -gdb_729,Cc1cnno1,9.75353,3.57369,2.65866,4.0664,44.67,-0.2707,-0.0356,0.2351,466.4947,0.073075,-301.335636,-301.330443,-301.329499,-301.364219,17.83,-980.123249843,-985.752005573,-991.085832073,-915.682468106 -gdb_730,Cc1c[nH]nc1,9.10398,3.38084,2.50355,2.2444,51.05,-0.2321,0.028,0.2601,508.6768,0.098771,-265.437885,-265.43239,-265.431446,-265.467001,19.376,-1180.618650433,-1187.835631442,-1194.355449952,-1103.397392893 -gdb_731,Cc1c[nH]nn1,9.39394,3.54635,2.61617,4.1169,47.56,-0.2499,0.0027,0.2526,482.4411,0.086525,-281.476938,-281.471586,-281.470642,-281.506126,18.403,-1056.520588066,-1062.938122609,-1068.864945114,-985.721885141 -gdb_732,Cc1cnoc1,9.1962,3.39821,2.5201,3.2522,47.4,-0.2549,-0.008,0.247,496.1172,0.08571,-285.288405,-285.283174,-285.28223,-285.317103,18.255,-1099.089543608,-1105.583634249,-1111.510456754,-1028.343551439 -gdb_733,Cc1conn1,9.36373,3.56633,2.62477,3.6981,44.18,-0.2697,-0.0371,0.2326,471.3661,0.073073,-301.332569,-301.327367,-301.326423,-301.361273,17.814,-978.19867974,-983.821787889,-989.155614389,-913.833826592 -gdb_734,Cc1[nH]ncn1,9.44739,3.63796,2.67033,3.1055,46.94,-0.2565,0.011,0.2675,474.9449,0.087311,-281.505078,-281.499734,-281.49879,-281.534576,18.063,-1074.178691326,-1080.601245941,-1086.528068446,-1003.574516191 -gdb_735,Cc1ncno1,9.67338,3.72795,2.73673,1.8949,43.55,-0.2874,-0.0235,0.2639,457.4821,0.074104,-301.359287,-301.354167,-301.353223,-301.388116,17.122,-994.964465202,-1000.639029089,-1005.972855589,-930.678050679 -gdb_736,Cc1cc[nH]n1,8.97305,3.51644,2.56659,1.9119,51.26,-0.2393,0.0296,0.2689,500.7111,0.098676,-265.440996,-265.435575,-265.43463,-265.469779,19.456,-1182.570830932,-1189.834247607,-1196.353438608,-1105.140612895 -gdb_737,Cc1nc[nH]n1,9.32124,3.6878,2.68634,2.3091,47.01,-0.2566,0.0134,0.27,473.5053,0.087309,-281.504745,-281.499538,-281.498594,-281.533357,18.13,-1073.969730829,-1080.478254177,-1086.405076682,-1002.80958272 -gdb_738,Cc1cn[nH]n1,9.45338,3.55163,2.62373,0.5006,47.14,-0.2584,0.0012,0.2596,481.1012,0.087282,-281.482952,-281.47767,-281.476726,-281.511891,18.12,-1060.294427192,-1066.755887365,-1072.68270987,-989.339474526 -gdb_739,Cc1n[nH]nn1,9.77353,3.71834,2.73933,2.0655,43.44,-0.2882,-0.0242,0.264,456.0168,0.075037,-297.52358,-297.518433,-297.517488,-297.55255,17.141,-937.1846915,-942.841685135,-948.174884126,-872.62656558 -gdb_740,Cc1ccon1,9.19708,3.52282,2.58813,2.8649,47.54,-0.2618,-0.0052,0.2566,487.3888,0.085647,-285.292217,-285.28705,-285.286106,-285.320703,18.326,-1101.481607916,-1108.015859133,-1113.942681638,-1030.602583839 -gdb_741,Cc1ncon1,9.57415,3.68605,2.7061,1.0701,43.3,-0.2916,-0.0228,0.2687,460.9254,0.074202,-301.357553,-301.352551,-301.351607,-301.385939,17.13,-993.876364596,-999.624974545,-1004.958801045,-929.311963586 -gdb_742,Cc1cnon1,9.49364,3.55271,2.6275,3.7027,43.87,-0.3017,-0.0417,0.26,471.0874,0.073559,-301.316399,-301.311329,-301.310385,-301.344913,17.396,-968.05185921,-973.757798547,-979.091625047,-903.567779352 -gdb_743,Cc1nnon1,9.72565,3.72581,2.7397,2.7404,40.37,-0.3198,-0.0698,0.25,446.7216,0.061106,-317.361117,-317.356099,-317.355155,-317.389628,16.782,-847.508635328,-852.35802488,-857.098855375,-789.40004691 -gdb_744,Cn1cccn1,9.0053,3.72959,2.68228,2.2871,51.67,-0.2378,0.0247,0.2625,484.7442,0.098746,-265.433051,-265.427628,-265.426683,-265.462467,18.727,-1177.585271927,-1184.847433584,-1191.366624585,-1100.552267087 -gdb_745,Cn1ccnn1,9.46656,3.76303,2.73947,4.458,47.81,-0.2576,0.0014,0.2591,465.914,0.086738,-281.469893,-281.46469,-281.463746,-281.498675,17.769,-1052.099787161,-1058.610820545,-1064.53764305,-981.046315582 -gdb_746,Cn1cncn1,9.51162,3.77655,2.75015,3.1995,47.14,-0.2624,0.0091,0.2716,463.9201,0.0876,-281.495234,-281.490084,-281.48914,-281.523946,17.404,-1068.00149273,-1074.545784091,-1080.472606596,-996.904095521 -gdb_747,Cn1cnnc1,9.5155,3.65372,2.68514,5.9568,46.86,-0.2491,0.0168,0.2659,471.1624,0.086813,-281.482892,-281.477525,-281.476581,-281.512576,17.816,-1060.256776652,-1066.66489856,-1072.591721065,-989.769318191 -gdb_748,Cn1cnnn1,9.84085,3.80249,2.79136,5.7041,43.54,-0.2827,-0.0149,0.2678,448.3989,0.074633,-297.510804,-297.505584,-297.50464,-297.5407,16.822,-929.167636516,-934.778821994,-940.112648494,-865.19058393 -gdb_749,Cn1nccn1,9.28884,3.90083,2.79631,0.4905,47.91,-0.2587,-0.0011,0.2577,460.0451,0.087299,-281.476967,-281.471735,-281.470791,-281.506215,17.47,-1056.538785827,-1063.03162145,-1068.958443955,-985.777733442 -gdb_750,Cn1ncnn1,9.81413,3.92888,2.85647,2.7916,43.9,-0.2907,-0.0245,0.2662,441.7219,0.075306,-297.516418,-297.511409,-297.510464,-297.545036,16.511,-932.690472042,-938.434061919,-943.76726091,-867.911462954 -gdb_751,Cn1nnnn1,10.19566,3.95813,2.90382,4.7538,40.22,-0.3198,-0.0474,0.2723,426.1476,0.062337,-313.537245,-313.532152,-313.531208,-313.567192,15.918,-797.155430641,-801.957129509,-806.697960004,-739.587754981 -gdb_752,N=C1NC=NO1,9.50387,3.97742,2.80395,3.3378,41.36,-0.2313,-0.0026,0.2287,427.0036,0.063044,-317.396153,-317.391436,-317.390492,-317.424066,16.918,-869.494040652,-874.532310413,-879.273140908,-811.010201852 -gdb_753,N=C1NN=NN1,9.82355,3.90975,2.79668,1.4387,41.35,-0.2243,-0.0198,0.2045,426.0399,0.063337,-313.554802,-313.549799,-313.548855,-313.582997,17.538,-808.172606154,-813.030780832,-817.771611327,-749.505534726 -gdb_754,N=C1OC=NO1,9.71668,4.11648,2.8915,1.7372,37.52,-0.2634,-0.0221,0.2413,408.4841,0.050594,-337.265273,-337.260902,-337.259958,-337.292965,15.318,-799.636601227,-804.003436358,-808.151270848,-747.751647071 -gdb_755,N=C1ON=NO1,10.15434,4.1248,2.93327,1.3883,34.59,-0.2947,-0.0759,0.2189,394.0664,0.037566,-353.269456,-353.265112,-353.264168,-353.297148,14.861,-653.65730003,-657.151897651,-660.706736136,-608.149719841 -gdb_756,c1cn[nH]c1N,9.26884,3.6096,2.61073,3.385,47.71,-0.206,0.038,0.244,473.2325,0.087866,-281.48553,-281.480242,-281.479298,-281.513921,19.271,-1061.912145394,-1068.369840513,-1074.296663018,-990.613317796 -gdb_757,c1cnoc1N,9.47028,3.73148,2.68299,3.8286,44.81,-0.218,0.0127,0.2307,454.2223,0.0748,-301.343578,-301.338618,-301.337674,-301.371585,18.261,-985.106926321,-990.881891648,-996.215718148,-920.3046994 -gdb_758,c1c([nH]nn1)N,9.71187,3.64488,2.66238,5.383,44.26,-0.2234,0.0126,0.236,454.6522,0.075741,-297.520999,-297.515908,-297.514964,-297.549226,18.253,-935.565090771,-941.25722491,-946.59105141,-870.540725664 -gdb_759,c1c(onn1)N,9.94981,3.71927,2.71196,5.0217,41.95,-0.2338,-0.0171,0.2167,438.4749,0.061867,-317.386479,-317.381399,-317.380455,-317.414547,18.297,-863.423518586,-868.23400258,-872.974833075,-805.036943681 -gdb_760,c1c(cn[nH]1)N,9.31893,3.50517,2.55541,2.6547,47.66,-0.1956,0.0301,0.2257,479.6864,0.087859,-281.480583,-281.475278,-281.474334,-281.509007,19.37,-1058.807858371,-1065.254885837,-1071.181708342,-987.52973857 -gdb_761,c1c(nn[nH]1)N,9.64217,3.69719,2.68224,4.0185,44.3,-0.2126,0.0044,0.217,452.8301,0.075973,-297.523583,-297.518606,-297.517662,-297.55163,18.15,-937.186574027,-942.950244192,-948.284070692,-872.0492573 -gdb_762,c1c(con1)N,9.42742,3.52572,2.57455,3.9291,44.15,-0.2186,-0.0048,0.2138,467.0228,0.074853,-301.330754,-301.325742,-301.324798,-301.358946,18.119,-977.059750905,-982.802085764,-988.135912264,-912.373613149 -gdb_763,c1c(nno1)N,9.69666,3.72109,2.69764,4.0976,40.94,-0.2311,-0.0346,0.1965,441.012,0.062456,-317.377404,-317.372496,-317.371552,-317.405485,17.458,-857.728874411,-862.647289953,-867.388120448,-799.350457123 -gdb_764,c1nc([nH]n1)N,9.66876,3.80816,2.74184,3.6291,43.39,-0.2268,0.0283,0.255,445.3236,0.076735,-297.554699,-297.549748,-297.548803,-297.582689,17.921,-956.712144071,-962.49212947,-967.825328461,-891.539059331 -gdb_765,c1nc(on1)N,9.86886,3.93452,2.81731,3.0643,40.19,-0.2475,0.0015,0.249,427.0676,0.063595,-317.41389,-317.409159,-317.408214,-317.441698,17.011,-880.624167785,-885.65365242,-890.393855406,-822.07444054 -gdb_766,c1c[nH]nc1N,9.17106,3.66535,2.6282,1.7832,47.71,-0.2006,0.0347,0.2353,471.2006,0.088014,-281.489179,-281.48403,-281.483086,-281.517285,19.284,-1064.201925735,-1070.746844605,-1076.67366711,-992.724258072 -gdb_767,c1[nH]nc(n1)N,9.53874,3.86975,2.76025,1.9435,43.5,-0.2143,0.0189,0.2332,443.4355,0.076774,-297.555801,-297.550925,-297.549981,-297.583688,17.915,-957.403658989,-963.230707563,-968.564534063,-892.165940822 -gdb_768,c1c(n[nH]n1)N,9.67915,3.70809,2.6898,1.525,43.82,-0.2181,0.006,0.2241,451.4203,0.076571,-297.530335,-297.525359,-297.524415,-297.558364,18.02,-941.423514795,-947.187812469,-952.521638969,-876.274902906 -gdb_769,c1(n[nH]nn1)N,10.01649,3.90958,2.81885,2.3205,40.14,-0.2385,-0.0191,0.2194,425.7517,0.064539,-313.573888,-313.56915,-313.568206,-313.6017,16.955,-820.149242928,-825.173707491,-829.914537986,-761.241835553 -gdb_770,c1conc1N,9.39312,3.67878,2.65177,3.1792,44.1,-0.2328,0.0029,0.2357,457.8147,0.07509,-301.341304,-301.336451,-301.335506,-301.36923,17.997,-983.679970855,-989.522079645,-994.855278636,-918.826915705 -gdb_771,c1nc(no1)N,9.79231,3.875,2.78226,1.8006,39.9,-0.2447,-0.0138,0.2309,430.7491,0.06371,-317.409527,-317.404846,-317.403902,-317.437319,16.859,-877.886346018,-882.947206103,-887.688036598,-819.326578629 -gdb_772,c1c(non1)N,9.71106,3.71523,2.69493,4.3899,40.64,-0.2516,-0.0343,0.2173,441.3213,0.062933,-317.364547,-317.359794,-317.35885,-317.392436,17.141,-849.660991198,-854.676670635,-859.41750113,-791.162092182 -gdb_773,c1(nnon1)N,10.00708,3.92257,2.82346,3.6429,37.11,-0.2663,-0.0625,0.2038,416.0147,0.050629,-333.411326,-333.406666,-333.405722,-333.439115,16.477,-730.411063365,-734.595920886,-738.743755376,-678.226787416 -gdb_774,c1[nH]c(=O)[nH]n1,9.51486,3.93819,2.78534,2.7251,39.58,-0.2283,0.0138,0.2421,424.7483,0.064276,-317.447668,-317.44298,-317.442036,-317.475538,16.736,-901.820166787,-906.876634309,-911.617464804,-843.3093451 -gdb_775,c1[nH]c(=O)on1,9.67134,4.03934,2.8493,5.0233,36.38,-0.2655,-0.0128,0.2527,409.3135,0.05129,-337.302324,-337.297902,-337.296958,-337.330027,15.501,-822.886437186,-827.221269358,-831.369103848,-771.008385629 -gdb_776,c1(=O)[nH]nn[nH]1,9.9632,3.97553,2.84165,0.3207,36.4,-0.261,-0.0285,0.2325,407.6505,0.051932,-333.464063,-333.459537,-333.458592,-333.491833,15.761,-763.504005498,-767.772949225,-771.920156206,-711.307806878 -gdb_777,c1(=O)[nH]nno1,10.15858,4.07493,2.90831,2.925,33.27,-0.2987,-0.059,0.2397,392.3951,0.038735,-353.321142,-353.31678,-353.315835,-353.348826,14.809,-686.090730204,-689.574032663,-693.128243639,-640.578129943 -gdb_778,c1noc(=O)o1,9.89124,4.17925,2.93792,3.3641,32.83,-0.2998,-0.0327,0.2672,391.4571,0.038724,-357.171724,-357.167571,-357.166627,-357.199275,14.093,-753.204700281,-756.81977963,-760.374618115,-707.968831489 -gdb_779,c1(=O)onno1,10.34972,4.18995,2.98252,1.0079,30.02,-0.3348,-0.088,0.2469,377.0208,0.025718,-373.17391,-373.16979,-373.168845,-373.201448,13.622,-605.972263611,-608.718870504,-611.680085475,-567.1056111691 -gdb_780,c1cn[nH]c1O,9.38962,3.68604,2.64694,2.8587,43.41,-0.2185,0.0394,0.258,453.3207,0.075424,-301.36359,-301.358611,-301.357667,-301.391634,18.193,-997.664636429,-1003.427679085,-1008.761505585,-932.885627341 -gdb_781,c1c(cn[nH]1)O,9.42952,3.56336,2.58609,0.8594,43.61,-0.2132,0.0237,0.2369,460.0724,0.075398,-301.357437,-301.352423,-301.351479,-301.385553,18.266,-993.803573552,-999.544653393,-1004.878479893,-929.069745112 -gdb_782,c1c(nn[nH]1)O,9.78282,3.77389,2.72332,2.8417,40.29,-0.2326,-0.0042,0.2284,432.8267,0.063735,-317.402836,-317.398234,-317.39729,-317.43057,16.777,-873.687683299,-878.798116595,-883.53894709,-815.091520388 -gdb_783,c1nc([nH]n1)O,9.81968,3.89319,2.78789,2.1239,39.16,-0.2453,0.025,0.2703,425.543,0.064546,-317.434422,-317.429848,-317.428904,-317.462134,16.463,-893.508182573,-898.636186121,-903.377016616,-834.898214464 -gdb_784,c1c[nH]nc1O,9.29881,3.73993,2.6672,2.1199,43.57,-0.2207,0.0271,0.2478,451.1913,0.075725,-301.369263,-301.364445,-301.363501,-301.397117,17.982,-1001.224494986,-1007.088566591,-1012.422393091,-936.326259188 -gdb_785,c1[nH]nc(n1)O,9.69787,3.94239,2.80294,2.8755,39.4,-0.2392,0.0082,0.2475,424.4139,0.064531,-317.433049,-317.428506,-317.427562,-317.460725,16.443,-892.646612716,-897.794069043,-902.534899538,-834.014054283 -gdb_786,c1c(n[nH]n1)O,9.81669,3.7809,2.7296,1.2703,39.79,-0.2405,-0.0028,0.2377,431.818,0.064229,-317.408548,-317.403907,-317.402963,-317.436318,16.703,-877.272014707,-882.357975152,-887.098805647,-818.69844212 -gdb_787,c1(n[nH]nn1)O,10.18544,3.98278,2.8632,0.8171,36.17,-0.269,-0.0312,0.2378,406.9969,0.052337,-333.449362,-333.444983,-333.444039,-333.476952,15.375,-754.278995689,-758.640183239,-762.788017729,-701.969845449 -gdb_788,c1conc1O,9.52134,3.75318,2.69202,1.6519,40.1,-0.2581,-0.0063,0.2518,438.1162,0.062841,-321.219665,-321.215152,-321.214207,-321.247368,16.549,-919.621342099,-924.788251205,-929.528454191,-861.365916575 -gdb_789,c1nc(no1)O,9.95029,3.94579,2.82538,2.7179,35.95,-0.2744,-0.0275,0.2469,412.1914,0.0514,-337.28389,-337.279525,-337.27858,-337.311504,15.356,-811.31893628,-815.689536465,-819.836743446,-759.385036422 -gdb_790,c1(nnon1)O,10.15061,3.99473,2.86659,2.5588,33.31,-0.3005,-0.0778,0.2227,397.7928,0.038285,-353.283458,-353.279122,-353.278177,-353.311065,14.948,-662.443681048,-665.943298741,-669.497509717,-616.882762594 -gdb_791,CC#CC(=NO)C,7.73481,1.18757,1.0428,0.9081,69.69,-0.2248,-0.0214,0.2034,1093.1501,0.110277,-324.519277,-324.510558,-324.509614,-324.554872,28.751,-1339.773130594,-1346.7447555841,-1354.449938595,-1250.8569878211 -gdb_792,CC(=NO)CC#C,6.12319,1.43744,1.3165,0.4796,62.57,-0.2492,0.0065,0.2556,906.4382,0.110179,-324.50612,-324.49791,-324.496966,-324.539,28.728,-1331.5169946811,-1338.808021752,-1346.513204763,-1240.8971649731 -gdb_793,CC(=NO)CC#N,6.17177,1.44882,1.32144,3.5818,57.7,-0.2661,-0.0126,0.2536,880.8138,0.099907,-340.613712,-340.605857,-340.604913,-340.646583,26.606,-1250.4277716651,-1257.052384178,-1264.164571184,-1166.1796683431 -gdb_794,CC(=NO)CC=O,6.11744,1.42368,1.28103,2.0372,58.32,-0.2459,-0.0382,0.2077,906.7981,0.110176,-361.684892,-361.676647,-361.675703,-361.718785,27.474,-1307.0221808661,-1314.290617613,-1321.995800624,-1216.7819941031 -gdb_795,CC(=NO)CCO,6.38612,1.21078,1.09517,0.8991,60.51,-0.2419,0.0103,0.2523,1051.1719,0.134383,-362.871515,-362.862829,-362.861885,-362.905081,29.947,-1423.787173059,-1432.555983825,-1441.447158846,-1319.970829081 -gdb_796,CCCC(=NO)C,6.2683,1.20744,1.0926,0.7013,67.93,-0.2382,0.0178,0.256,1110.8362,0.157642,-326.951186,-326.942216,-326.941272,-326.984994,31.298,-1610.1146754471,-1620.483006654,-1630.560173685,-1493.335250547 -gdb_797,CC(=NO)COC,4.807,1.54627,1.41468,0.7169,60.44,-0.2497,0.0055,0.2552,903.075,0.134033,-362.862736,-362.854073,-362.853129,-362.8963,29.454,-1418.278271548,-1427.061515021,-1435.952690042,-1314.460672552 -gdb_798,CC(=NO)C(=NO)C,4.37128,1.2263,0.96903,0,71.35,-0.2278,-0.0326,0.1952,1148.5611,0.127289,-416.988831,-416.979509,-416.978565,-417.023066,32.871,-1444.9517966111,-1453.321511653,-1462.212059165,-1338.805511716 -gdb_799,CC(=NO)C(=O)N,4.76954,2.01437,1.42869,3.3526,54.53,-0.2537,-0.0387,0.215,792.723,0.100061,-377.773452,-377.765448,-377.764504,-377.805944,27.696,-1213.9902065621,-1220.520692725,-1227.632879731,-1129.2482536571 -gdb_800,CC(C)C(=NO)C,3.95026,1.85752,1.43164,0.5991,67.04,-0.2393,0.0188,0.2581,904.2528,0.157266,-326.951067,-326.942156,-326.941212,-326.984134,31.926,-1610.0400018761,-1620.4453561141,-1630.522523145,-1492.795592807 -gdb_801,CC(O)C(C)=NO,4.56843,1.61921,1.53383,1.4965,60.35,-0.2437,0.0114,0.255,867.5699,0.133694,-362.875317,-362.866609,-362.865665,-362.908204,30.765,-1426.1729622771,-1434.927967845,-1443.819142866,-1321.930539688 -gdb_802,CC1CC(C1)=NO,7.59857,1.49645,1.32512,1.0383,65.04,-0.2394,0.0102,0.2496,910.3952,0.135534,-325.72997,-325.722501,-325.721557,-325.761646,27.432,-1471.642264417,-1481.1753811451,-1490.066556166,-1366.895952101 -gdb_803,CN1CC(=NO)C1,8.25733,1.54097,1.35814,0.896,62.27,-0.2202,0.0053,0.2255,874.4591,0.123935,-341.759398,-341.752112,-341.751167,-341.790591,26.31,-1341.504427925,-1350.263198547,-1358.560750054,-1242.832402729 -gdb_804,ON=C1CC(O)C1,8.02753,1.50998,1.33081,1.6073,57.9,-0.2421,0.0067,0.2488,858.7692,0.111964,-361.653332,-361.646166,-361.645221,-361.684535,26.231,-1287.217996826,-1295.163515784,-1302.868071286,-1195.289810853 -gdb_805,C#CC(=NO)C#C,3.81358,2.32951,1.44614,0.468,62.61,-0.2418,-0.0602,0.1816,762.5217,0.063418,-322.057728,-322.05057,-322.049625,-322.088638,25.689,-1050.832218981,-1055.229174544,-1060.561746026,-985.718120087 -gdb_806,CCC(=NO)C#C,3.52485,2.14842,1.44961,0.6625,64.81,-0.2383,-0.031,0.2072,830.6001,0.110998,-324.505365,-324.497426,-324.496481,-324.537589,28.334,-1331.043225386,-1338.504307396,-1346.208862898,-1240.0117497741 -gdb_807,C#CC(=NO)CO,3.61016,2.25874,1.4015,1.7906,57.99,-0.237,-0.0314,0.2056,796.2944,0.086869,-360.421732,-360.413882,-360.412938,-360.453809,27.341,-1142.22953234,-1147.968729654,-1154.487920655,-1064.220751005 -gdb_808,CCC(=NO)CC,3.31007,1.92301,1.3919,0.6108,67.1,-0.2392,0.0153,0.2545,933.3907,0.158157,-326.949535,-326.940745,-326.939801,-326.982785,31.175,-1609.0786580881,-1619.559940915,-1629.637107946,-1491.949083166 -gdb_809,CCC(=NO)CO,3.46941,1.97798,1.393,2.0392,59.69,-0.2503,0.0051,0.2553,881.0455,0.13466,-362.87271,-362.864226,-362.863282,-362.905493,29.764,-1424.537046314,-1433.432613898,-1442.323788919,-1320.229362789 -gdb_810,CC1CCC1=NO,4.42854,2.04144,1.49562,0.8203,64.68,-0.24,0.0099,0.2499,827.5468,0.135736,-325.729906,-325.722384,-325.72144,-325.76154,27.399,-1471.6021038411,-1481.101962592,-1489.993137613,-1366.8294361471 -gdb_811,CC1NCC1=NO,4.70096,2.01823,1.50599,1.1445,61.33,-0.2291,0.004,0.2331,807.1883,0.124472,-341.767606,-341.760258,-341.759314,-341.798909,26.634,-1346.655021797,-1355.3748868611,-1363.673065877,-1248.052022591 -gdb_812,CC1OCC1=NO,4.97998,1.98261,1.52483,1.103,57.57,-0.2477,-0.0022,0.2454,788.5191,0.111826,-361.648305,-361.641082,-361.640138,-361.679561,25.694,-1284.0635090831,-1291.973260028,-1299.678443039,-1192.168581087 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-gdb_817,C1CCC(=NO)C1,5.88512,1.90585,1.51808,0.9192,63.6,-0.2369,0.0136,0.2505,805.7743,0.137803,-325.758431,-325.751655,-325.750711,-325.789148,25.597,-1489.501798066,-1499.469778531,-1508.360953552,-1384.153704619 -gdb_818,C1COCC1=NO,6.27036,1.96016,1.55944,1.01,56.58,-0.2485,0.0026,0.2511,756.6641,0.113817,-361.673369,-361.666802,-361.665858,-361.703919,23.976,-1299.791394659,-1308.1127915081,-1315.817974519,-1207.453445309 -gdb_819,CC(=NO)C1CC1,4.9656,1.81417,1.48451,0.6127,64.26,-0.2304,0.0138,0.2442,847.5087,0.135269,-325.72807,-325.720165,-325.719221,-325.760836,28.125,-1470.449997317,-1479.709520121,-1488.600695142,-1366.387669811 -gdb_820,CC(=NO)C1CN1,4.99843,1.86787,1.51199,1.6908,60.85,-0.2316,0.0017,0.2333,816.0754,0.124288,-341.769746,-341.76207,-341.761126,-341.802021,27.007,-1347.997891057,-1356.511933169,-1364.810112185,-1250.004830599 -gdb_821,CC(=NO)C1CO1,6.64696,1.61865,1.43804,1.5017,57.93,-0.2458,-0.0027,0.2432,829.7464,0.111634,-361.650084,-361.642701,-361.641757,-361.681597,26.237,-1285.179847594,-1292.989197099,-1300.69438011,-1193.446189411 -gdb_822,ON=C1CC2CC12,7.38103,1.89293,1.6709,1.2435,61.76,-0.23,0.0164,0.2464,740.1344,0.113561,-324.502429,-324.496159,-324.495215,-324.532357,23.968,-1329.200858962,-1337.709253493,-1345.414436504,-1236.728622686 -gdb_823,ON=C1CC2NC12,7.63332,1.89883,1.67376,2.0903,58.33,-0.2319,0.0083,0.2402,722.119,0.101982,-340.536374,-340.530232,-340.529288,-340.56622,23.232,-1201.897480623,-1209.5970160531,-1216.709203059,-1115.751162576 -gdb_824,ON=C1CC2OC12,7.73,1.91252,1.68404,1.8161,54.24,-0.2513,-0.0028,0.2485,703.5367,0.089232,-360.418556,-360.412533,-360.411589,-360.448358,22.42,-1140.236563756,-1147.122220013,-1153.641411014,-1060.800199446 -gdb_825,ON=C1CN2CC12,7.87938,1.89649,1.68418,0.9303,58.41,-0.2324,0.002,0.2344,719.4536,0.101956,-340.537496,-340.531385,-340.530441,-340.567299,22.984,-1202.601545721,-1210.32053393,-1217.432720936,-1116.428244787 -gdb_826,C#CC(F)(F)F,5.69142,2.88373,2.88354,2.0892,30.55,-0.3166,0.0022,0.3188,466.6507,0.033373,-414.351653,-414.346269,-414.345325,-414.38067,18.453,-724.693828866,-727.537072145,-731.09191063,-680.94766644 -gdb_827,C(#N)C(F)(F)F,5.68671,2.9472,2.94705,1.5146,26.67,-0.3831,-0.0244,0.3587,446.1697,0.022798,-430.448052,-430.442982,-430.442038,-430.476876,16.614,-636.580897613,-638.731998465,-641.693840945,-599.090999917 -gdb_828,C(=O)C(F)(F)F,5.47818,2.98206,2.92952,1.5527,26.44,-0.2957,-0.0714,0.2243,454.0732,0.033264,-451.528971,-451.523486,-451.522541,-451.558621,17.598,-699.286616965,-702.065854326,-705.620065302,-655.681644064 -gdb_829,C(C(F)(F)F)N,5.28606,2.80689,2.77246,2.7647,32.38,-0.2571,0.0697,0.3268,506.0529,0.070118,-432.85289,-432.846825,-432.845881,-432.882725,20.798,-889.935146327,-895.0160867,-900.3499132001,-826.337736686 -gdb_830,C(C(F)(F)F)O,5.33241,2.85142,2.80545,3.0238,29.26,-0.2955,0.0532,0.3488,487.4189,0.057079,-452.728039,-452.721943,-452.720999,-452.758105,20.137,-823.8609586631,-828.033893513,-832.774724008,-767.146067734 -gdb_831,CCC(F)(F)F,5.21686,2.75151,2.72562,2.0586,35.84,-0.3543,0.0922,0.4465,529.7582,0.080927,-416.814878,-416.80872,-416.807775,-416.84483,21.285,-1014.6864455631,-1020.598207852,-1026.5244028481,-944.785080508 -gdb_832,Cc1cc([nH]c1)C,6.81068,1.91942,1.52577,1.7549,68.34,-0.1894,0.0527,0.2421,823.6177,0.137355,-288.690999,-288.683565,-288.682621,-288.722372,26.956,-1583.863463941,-1593.419170993,-1602.310346014,-1479.1830400701 -gdb_833,Cc1cc(oc1)C,7.14925,1.9371,1.55351,0.6525,64.17,-0.2072,0.0287,0.2359,801.4743,0.124978,-308.562031,-308.554959,-308.554015,-308.592994,25.447,-1515.205821724,-1524.10013429,-1532.398313306,-1417.005683296 -gdb_834,Cc1cc(c[nH]1)N,6.91133,1.95756,1.54351,1.7982,64.62,-0.1686,0.0552,0.2239,789.8474,0.126359,-304.734226,-304.726872,-304.725928,-304.765329,27.008,-1462.38462414,-1471.1013516591,-1479.399530675,-1363.9121468061 -gdb_835,Cc1cc(co1)N,7.24104,1.97969,1.57321,1.4862,60.58,-0.1872,0.0328,0.22,767.2702,0.114169,-324.605613,-324.598744,-324.5978,-324.636154,25.319,-1393.949747618,-1402.0822642581,-1409.787447269,-1301.862174359 -gdb_836,Cc1cc(c[nH]1)O,6.99764,1.96734,1.55044,1.9591,60.27,-0.1793,0.0498,0.229,767.312,0.113818,-324.612179,-324.605034,-324.60409,-324.643156,26.021,-1398.0699717121,-1406.029295868,-1413.734478879,-1306.255992377 -gdb_837,Cc1cc(co1)O,7.3351,1.98909,1.58013,2.07,56.37,-0.1985,0.0258,0.2243,745.1526,0.101451,-344.482088,-344.475321,-344.474377,-344.51269,24.408,-1328.707636888,-1336.0156067021,-1343.127793708,-1243.3959058111 -gdb_838,Cc1cc([nH]c1)N,6.96792,1.94593,1.54426,1.4975,64.21,-0.1791,0.0592,0.2383,791.4086,0.126516,-304.73536,-304.728088,-304.727144,-304.766384,26.66,-1463.096219346,-1471.864402603,-1480.162581619,-1364.5741688011 -gdb_839,Cc1cc([nH]c1)O,7.07489,1.96699,1.55388,0.8606,59.72,-0.1782,0.0676,0.2458,766.9122,0.113849,-324.614194,-324.607134,-324.606189,-324.644825,26.021,-1399.334402347,-1407.347064768,-1415.05162027,-1307.3033048981 -gdb_840,Cc1c[nH]c(n1)O,6.86805,2.13225,1.64364,1.8932,55.58,-0.198,0.0562,0.2542,722.6311,0.103147,-340.686134,-340.679625,-340.678681,-340.716208,24.147,-1295.873228463,-1303.34246809,-1310.454655096,-1209.869982468 -gdb_841,Cc1cc(oc1)N,7.32966,1.97888,1.57631,1.5216,60.58,-0.1811,0.045,0.2261,766.5941,0.114088,-324.608363,-324.601467,-324.600523,-324.638872,25.418,-1395.675397368,-1403.790971265,-1411.496154276,-1303.567743821 -gdb_842,Cc1coc(n1)N,7.12861,2.13449,1.6621,1.5474,56.14,-0.2026,0.0352,0.2377,723.5225,0.103063,-340.678945,-340.67244,-340.671496,-340.708998,24.035,-1291.362066262,-1298.833815925,-1305.946002931,-1205.345642578 -gdb_843,Cc1coc(n1)O,7.28598,2.14214,1.67258,2.5185,51.67,-0.2205,0.0268,0.2473,703.0693,0.090583,-360.553317,-360.54707,-360.546126,-360.583218,22.747,-1224.8003041051,-1231.545398346,-1238.064589347,-1145.426063186 -gdb_844,Cc1c[nH]c(n1)C,6.63097,2.06353,1.60515,3.2012,64.01,-0.206,0.0397,0.2457,780.073,0.125973,-304.75578,-304.748592,-304.747648,-304.787046,25.66,-1475.909953126,-1484.730847139,-1493.029026155,-1377.539759759 -gdb_845,Cc1coc(n1)C,6.96415,2.07749,1.63256,1.0064,59.82,-0.2274,0.014,0.2414,759.2008,0.113597,-324.627681,-324.620808,-324.619864,-324.658563,24.251,-1407.79761623,-1415.927622834,-1423.632805845,-1315.92402354 -gdb_846,Cc1nc(co1)N,7.04294,2.13598,1.6589,1.2965,56.39,-0.1971,0.0174,0.2145,724.1518,0.1028,-340.674744,-340.668051,-340.667106,-340.705321,24.134,-1288.725900953,-1296.079678924,-1303.191238421,-1203.038291985 -gdb_847,Cc1[nH]cc(n1)O,6.79394,2.13479,1.64101,2.949,56.23,-0.1921,0.0343,0.2263,722.6235,0.10294,-340.683837,-340.677145,-340.676201,-340.714865,24.217,-1294.43184029,-1301.78624577,-1308.898432776,-1209.027237881 -gdb_848,Cc1nc(co1)O,7.13045,2.15289,1.6708,1.1474,52.27,-0.2136,0.0085,0.2221,701.6757,0.090513,-360.554015,-360.547651,-360.546706,-360.584384,22.795,-1225.238305387,-1231.909981075,-1238.428544567,-1146.15773868 -gdb_849,c1c(c[nH]c1N)N,7.07262,1.9847,1.56256,1.9695,60.5,-0.1637,0.0612,0.225,757.9357,0.115518,-320.778636,-320.771439,-320.770495,-320.80942,26.699,-1341.648127486,-1349.574193665,-1357.279376676,-1249.352848748 -gdb_850,c1c(coc1N)N,7.42232,2.02384,1.59668,2.4064,56.9,-0.1699,0.0513,0.2213,732.6467,0.103242,-340.652252,-340.645531,-340.644587,-340.682369,25.359,-1274.611968525,-1281.948176244,-1289.06036325,-1188.635705417 -gdb_851,c1c(c[nH]c1N)O,7.16586,1.99277,1.56923,2.2284,56.13,-0.174,0.0553,0.2293,735.898,0.102905,-340.65658,-340.649529,-340.648585,-340.687437,25.73,-1277.327827477,-1284.456957226,-1291.569144232,-1191.815921029 -gdb_852,c1c(coc1N)O,7.5174,2.03418,1.60388,2.7516,52.68,-0.1779,0.0453,0.2232,710.6391,0.090519,-360.528914,-360.522283,-360.521339,-360.559077,24.468,-1209.487201978,-1215.991332763,-1222.510523764,-1130.277368417 -gdb_853,c1c(c[nH]c1O)N,7.17716,2.00712,1.57227,1.1622,55.95,-0.1633,0.0709,0.2342,733.6699,0.102791,-340.657508,-340.65047,-340.649526,-340.687921,26.127,-1277.910155829,-1285.047443195,-1292.159630201,-1192.119635385 -gdb_854,c1c(nc([nH]1)O)N,6.948,2.19023,1.66874,1.7543,51.9,-0.1739,0.0622,0.2361,688.6177,0.092224,-356.732791,-356.726366,-356.725421,-356.762581,24.196,-1176.546744532,-1183.179514662,-1189.698078154,-1096.742659948 -gdb_855,c1c(nc(o1)O)N,7.3681,2.20598,1.7008,2.3447,48.16,-0.195,0.0349,0.2299,668.3308,0.079813,-376.600944,-376.594888,-376.593944,-376.63045,22.672,-1106.0825039041,-1112.058272111,-1117.984467107,-1032.837770897 -gdb_856,c1c(nc(o1)N)N,7.20274,2.19711,1.68935,2.1678,52.57,-0.182,0.0417,0.2236,688.8067,0.092273,-356.726146,-356.719817,-356.718873,-356.75582,23.972,-1172.376947227,-1179.069958221,-1185.589149222,-1092.500071599 -gdb_857,c1c(nc([nH]1)N)O,6.92112,2.18825,1.66798,3.1172,52.28,-0.1786,0.0495,0.2281,688.7054,0.092282,-356.732185,-356.72579,-356.724846,-356.761938,24.096,-1176.166474078,-1182.818069478,-1189.337260479,-1096.339171661 -gdb_858,c1c(nc(o1)N)O,7.29061,2.21579,1.70181,2.3094,48.44,-0.1945,0.0344,0.2288,666.4198,0.07996,-376.605641,-376.59963,-376.598686,-376.635072,22.685,-1109.029913677,-1115.033919789,-1120.960114785,-1035.738117495 -gdb_859,c1c(c[nH]c1O)O,7.26724,2.01738,1.57904,2.0191,51.69,-0.1714,0.0648,0.2362,711.4937,0.090094,-360.535142,-360.528204,-360.52726,-360.565607,25.256,-1213.3953280301,-1219.7068135521,-1226.226004553,-1134.3750021871 -gdb_860,c1c(nc([nH]1)O)O,7.03262,2.20898,1.68098,1.7847,47.72,-0.1866,0.0565,0.2431,666.0864,0.079974,-376.613178,-376.60711,-376.606166,-376.642645,22.913,-1113.75944901,-1119.727687109,-1125.653882105,-1040.490243152 -gdb_861,Cc1ccc([nH]1)C,6.31859,2.01406,1.55685,1.8965,68.88,-0.1849,0.0493,0.2342,810.2976,0.137479,-288.692943,-288.685603,-288.684659,-288.724105,26.775,-1585.083341437,-1594.6980343351,-1603.589209356,-1480.2705131671 -gdb_862,Cc1ccc(o1)C,6.18675,2.12951,1.61604,0.1269,64.89,-0.2015,0.0273,0.2289,776.8712,0.124938,-308.565933,-308.558908,-308.557964,-308.596797,25.372,-1517.654361842,-1526.578167331,-1534.876346347,-1419.392100023 -gdb_863,Cc1ccc([nH]1)N,6.44142,2.04316,1.57601,1.4242,64.74,-0.1766,0.0551,0.2317,779.2426,0.126563,-304.737186,-304.729942,-304.728998,-304.768244,26.483,-1464.24205078,-1473.027804289,-1481.325983305,-1365.741335541 -gdb_864,Cc1ccc(o1)N,6.30608,2.17788,1.63864,1.3555,61.51,-0.1764,0.0421,0.2186,744.0315,0.114106,-324.611571,-324.604717,-324.603773,-324.642046,25.24,-1397.6884462401,-1405.830375515,-1413.535558526,-1305.5594573871 -gdb_865,Cc1ccc([nH]1)O,6.51354,2.06991,1.58627,0.8444,60.4,-0.1738,0.0626,0.2364,755.0624,0.113974,-324.615795,-324.608802,-324.607858,-324.646355,25.805,-1400.339044256,-1408.3937497801,-1416.098932791,-1308.2633936681 -gdb_866,Cc1cnc(o1)C,6.63363,2.1472,1.65556,1.7659,60.38,-0.2243,0.0129,0.2372,750.3418,0.11372,-324.629068,-324.622246,-324.621302,-324.659799,24.109,-1408.667971213,-1416.829980776,-1424.535163787,-1316.6996246641 -gdb_867,Cc1cnc(o1)N,6.80587,2.19976,1.68265,1.9777,56.83,-0.1993,0.0322,0.2315,716.5148,0.103202,-340.679724,-340.673242,-340.672298,-340.709771,23.815,-1291.8508957731,-1299.337078143,-1306.449265149,-1205.830707035 -gdb_868,Cc1cnc([nH]1)O,7.08496,2.09405,1.63277,2.3274,55.95,-0.1961,0.0513,0.2474,726.3185,0.103349,-340.685408,-340.678933,-340.677989,-340.715468,23.91,-1295.417656929,-1302.908231862,-1310.020418868,-1209.405625808 -gdb_869,Cc1cnc(o1)O,6.96249,2.21142,1.69608,0.7781,52.25,-0.2163,0.0262,0.2425,695.4339,0.091041,-360.557411,-360.551281,-360.550336,-360.587232,22.317,-1227.369325951,-1234.1878387451,-1240.706402237,-1147.944884312 -gdb_870,Cc1ncc(o1)N,6.75591,2.19842,1.6798,2.5916,57.19,-0.196,0.0257,0.2217,717.3895,0.102764,-340.673967,-340.667285,-340.666341,-340.704398,24.011,-1288.23832646,-1295.59900703,-1302.711194036,-1202.4591011781 -gdb_871,Cc1[nH]c(cn1)O,6.9795,2.09462,1.62747,2.6666,56.19,-0.1933,0.0472,0.2404,727.3056,0.102709,-340.676441,-340.669701,-340.668757,-340.70692,24.382,-1289.790783726,-1297.115068774,-1304.22725578,-1204.041678876 -gdb_872,c1cc([nH]c1N)N,6.57421,2.07019,1.59473,0.3173,60.48,-0.171,0.0618,0.2327,748.8092,0.115679,-320.781098,-320.773963,-320.773018,-320.812029,26.191,-1343.193054644,-1351.158026381,-1358.862581883,-1250.990019729 -gdb_873,c1cc(oc1N)N,6.45502,2.19638,1.65676,2.0265,57.35,-0.1783,0.0406,0.2189,715.172,0.103132,-340.656176,-340.649457,-340.648513,-340.686492,24.934,-1277.074313841,-1284.411776578,-1291.523963584,-1191.222925024 -gdb_874,c1cc([nH]c1N)O,6.63826,2.09321,1.60499,0.343,55.88,-0.1749,0.0646,0.2395,725.6234,0.102908,-340.65962,-340.652573,-340.651629,-340.69137,25.469,-1279.235454837,-1286.3670946221,-1293.479281628,-1194.283913926 -gdb_875,c1cc(oc1N)O,6.52191,2.21118,1.66614,2.0293,52.69,-0.1916,0.0354,0.227,693.7941,0.090593,-360.534222,-360.527751,-360.526806,-360.564276,23.908,-1212.81801975,-1219.4225519751,-1225.941115467,-1133.539787708 -gdb_876,c1c(oc(n1)N)N,6.98062,2.21842,1.70172,2.9043,52.81,-0.2014,0.0306,0.232,687.7705,0.092201,-356.724041,-356.71771,-356.716766,-356.753876,23.545,-1171.056040782,-1177.747796758,-1184.266987759,-1091.280194103 -gdb_877,c1c([nH]c(n1)O)N,7.22586,2.12285,1.65302,1.9578,51.7,-0.1914,0.055,0.2464,696.1402,0.092363,-356.72869,-356.722257,-356.721312,-356.758866,23.632,-1173.973330123,-1180.601080181,-1187.119643673,-1094.411464013 -gdb_878,c1c(oc(n1)O)N,7.15097,2.2289,1.71504,1.1577,48.35,-0.2191,0.0241,0.2432,666.9129,0.080017,-376.602183,-376.596199,-376.595255,-376.631802,22.048,-1106.859987555,-1112.88093641,-1118.807131406,-1033.686163065 -gdb_879,c1cc([nH]c1O)O,6.70299,2.129,1.61579,0.4363,51.65,-0.1637,0.0726,0.2363,700.6426,0.09023,-360.536972,-360.53016,-360.529215,-360.567257,25.03,-1214.5436695001,-1220.934221156,-1227.452784648,-1135.410392037 -gdb_880,c1c([nH]c(n1)O)O,7.27394,2.15911,1.66492,1.5885,47.59,-0.1858,0.0621,0.2479,671.6545,0.079713,-376.605347,-376.599148,-376.598203,-376.635026,22.992,-1108.845426031,-1114.731460451,-1120.657027938,-1035.709252081 -gdb_881,CC1=CNC(=N)O1,6.6808,2.22439,1.68627,3.5255,57.83,-0.1875,0.0349,0.2224,712.3352,0.102241,-340.667287,-340.660561,-340.659617,-340.697882,24.249,-1284.04656634,-1291.379636514,-1298.49182352,-1198.370252534 -gdb_882,Cc1c[nH]c(=O)[nH]1,6.87267,2.12729,1.64107,3.995,56.15,-0.1889,0.0448,0.2337,721.2931,0.103178,-340.702898,-340.696288,-340.695344,-340.73311,24.236,-1306.392789339,-1313.798650557,-1320.910837563,-1220.476139586 -gdb_883,Cc1c[nH]c(=O)o1,6.80041,2.23383,1.69925,4.7534,52.51,-0.2119,0.0277,0.2397,692.3648,0.090742,-360.576433,-360.57016,-360.569216,-360.606411,22.713,-1239.305802149,-1246.034581156,-1252.553772157,-1159.979879423 -gdb_884,CC1=COC(=N)N1,7.01377,2.14767,1.66123,3.7223,57.33,-0.1893,0.035,0.2243,720.44,0.102362,-340.665581,-340.658927,-340.657983,-340.695967,24.234,-1282.976035986,-1290.354286808,-1297.466473814,-1197.168572799 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-gdb_889,c1c([nH]c(=O)[nH]1)N,6.98295,2.17101,1.66436,4.7064,52.31,-0.1795,0.0543,0.2338,689.3551,0.092148,-356.745773,-356.739247,-356.738303,-356.775816,24.112,-1184.69306637,-1191.262458091,-1197.781649092,-1105.047741563 -gdb_890,c1c(oc(=O)[nH]1)N,6.90575,2.29329,1.72565,5.1829,48.82,-0.1911,0.0466,0.2378,659.6148,0.07952,-376.620836,-376.614507,-376.613563,-376.65086,22.864,-1118.564912932,-1124.369371182,-1130.295566178,-1045.645229587 -gdb_891,NC1=COC(=N)O1,7.09891,2.27719,1.74028,3.0803,49.51,-0.2198,0.0181,0.2379,662.8337,0.079235,-376.582598,-376.576571,-376.575627,-376.612425,22.003,-1094.5702237901,-1100.564189758,-1106.490384754,-1021.526921172 -gdb_892,c1c([nH]c(=O)o1)N,7.22458,2.20437,1.6968,5.6891,48.4,-0.2028,0.0398,0.2427,668.2968,0.079953,-376.617653,-376.611591,-376.610647,-376.647296,22.423,-1116.5675517851,-1122.539554938,-1128.465749934,-1043.408787511 -gdb_893,c1c(oc(=O)o1)N,7.14769,2.32787,1.76012,5.5589,44.88,-0.2178,0.0334,0.2512,639.068,0.067459,-396.491525,-396.485743,-396.484799,-396.521021,21.033,-1049.6920351281,-1054.951188057,-1060.284387048,-983.178591164 -gdb_894,OC1=CNC(=N)O1,6.84057,2.29947,1.72428,2.3767,49.46,-0.1858,0.0486,0.2344,658.0445,0.078652,-376.587741,-376.58136,-376.580416,-376.617825,23.144,-1097.797502577,-1103.569330359,-1109.495525355,-1024.915469772 -gdb_895,c1c([nH]c(=O)[nH]1)O,7.05598,2.19625,1.67491,4.6832,47.88,-0.1833,0.0512,0.2345,666.7767,0.079218,-376.622507,-376.61597,-376.615026,-376.652743,23.522,-1119.613480471,-1125.2874168491,-1131.213611845,-1046.826829034 -gdb_896,c1c(oc(=O)[nH]1)O,6.9758,2.31012,1.73541,3.114,44.36,-0.2031,0.0458,0.2489,638.5325,0.066802,-396.498209,-396.491977,-396.491032,-396.528328,21.918,-1053.886305284,-1058.863079163,-1064.195650645,-987.763799427 -gdb_897,OC1=COC(=N)N1,7.18299,2.22298,1.69761,4.0805,49.23,-0.1871,0.0426,0.2297,665.4617,0.078724,-376.585,-376.578618,-376.577674,-376.615192,23.206,-1096.077500408,-1101.848700681,-1107.774895677,-1023.263238575 -gdb_898,OC1=COC(=N)O1,7.08554,2.34257,1.76052,2.3081,45.36,-0.2123,0.0416,0.2538,636.5841,0.066442,-396.458774,-396.452748,-396.451803,-396.488863,21.359,-1029.1404878691,-1034.246528602,-1039.579100084,-962.999156742 -gdb_899,c1c(oc(=O)o1)O,7.22498,2.34498,1.77037,3.6671,40.61,-0.2319,0.0286,0.2605,618.2559,0.054586,-416.367317,-416.36152,-416.360576,-416.397228,20.117,-984.0213357511,-988.382523301,-993.122726287,-924.505872155 -gdb_900,Cc1ccn(c1)C,6.6962,1.99188,1.56575,1.8384,68.21,-0.1961,0.0494,0.2455,805.9643,0.137493,-288.680991,-288.67366,-288.672716,-288.712459,26.255,-1577.583353869,-1587.203694348,-1596.094869369,-1472.962543353 -gdb_901,Cn1ccc(c1)N,6.88602,2.02282,1.58289,1.8575,64.76,-0.1719,0.0525,0.2244,773.113,0.126581,-304.724431,-304.71724,-304.716296,-304.755642,26.188,-1456.238173485,-1465.057184971,-1473.355363987,-1357.833467123 -gdb_902,Cn1ccc(c1)O,6.96625,2.03651,1.59188,1.7744,60.31,-0.1841,0.0475,0.2317,750.6495,0.114013,-324.602433,-324.595443,-324.594499,-324.633577,25.235,-1391.954268998,-1400.010857049,-1407.71604006,-1300.245083666 -gdb_903,Cc1cn(cn1)C,7.22374,2.01491,1.60711,3.5741,63.83,-0.2122,0.0367,0.249,777.9635,0.12626,-304.743934,-304.736809,-304.735865,-304.775338,24.914,-1468.476481512,-1477.336908592,-1485.635087608,-1370.192884387 -gdb_904,Cn1cc(nc1)N,7.48187,2.05024,1.62925,3.1927,60.5,-0.1822,0.0386,0.2207,744.091,0.115616,-320.79136,-320.784536,-320.783592,-320.821974,24.717,-1349.632552002,-1357.792679038,-1365.497862049,-1257.230596734 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-gdb_973,Cc1cc[nH]c1O,3.70058,3.2529,1.74999,0.8011,59.47,-0.1768,0.0585,0.2353,694.6721,0.113634,-324.613156,-324.605898,-324.604954,-324.644885,25.999,-1398.683048005,-1406.5714636441,-1414.276646655,-1307.340955438 -gdb_974,Cc1c([nH]cn1)O,3.65083,3.44963,1.79343,2.6012,55.6,-0.194,0.0466,0.2407,668.6975,0.102517,-340.673964,-340.667071,-340.666127,-340.704955,24.472,-1288.2364439331,-1295.464720104,-1302.57690711,-1202.808623691 -gdb_975,c1coc(c1N)N,3.75065,3.37672,1.79893,1.0632,56.37,-0.1862,0.0306,0.2168,665.0627,0.10378,-340.652012,-340.645558,-340.644614,-340.68188,24.536,-1274.461366365,-1281.965118987,-1289.077305993,-1188.328853516 -gdb_976,c1nc(c(o1)N)N,3.76313,3.54653,1.84847,1.5706,52.49,-0.1975,0.0211,0.2186,638.8503,0.092357,-356.716094,-356.709739,-356.708794,-356.746043,23.293,-1166.069226759,-1172.745922519,-1179.264486011,-1086.364916106 -gdb_977,c1c[nH]c(c1O)N,3.72774,3.33162,1.77579,0.5059,55.7,-0.1802,0.0547,0.2349,667.2553,0.103194,-340.656656,-340.64971,-340.648766,-340.687313,25.446,-1277.375518161,-1284.570536355,-1291.682723361,-1191.738109913 -gdb_978,c1coc(c1O)N,3.80501,3.40231,1.80937,0.8686,52.74,-0.1809,0.0344,0.2153,645.8036,0.090579,-360.52561,-360.519011,-360.518067,-360.555895,24.081,-1207.413912242,-1213.938123315,-1220.457314316,-1128.280634779 -gdb_979,c1[nH]c(c(n1)O)N,3.70737,3.52573,1.82466,1.8025,51.68,-0.1938,0.0369,0.2308,640.9807,0.09253,-356.725069,-356.718674,-356.71773,-356.755109,23.537,-1171.701120034,-1178.352715434,-1184.871906435,-1092.0539127 -gdb_980,c1nc(c(o1)N)O,3.71229,3.65256,1.8566,0.9287,48.31,-0.2056,0.009,0.2146,621.2675,0.079623,-376.594067,-376.587743,-376.586799,-376.624388,22.479,-1101.767124511,-1107.574720306,-1113.500915302,-1029.033811339 -gdb_981,c1c[nH]c(c1N)O,3.93123,3.24201,1.79361,0.4919,55.52,-0.1754,0.0638,0.2392,662.2233,0.103906,-340.65899,-340.652523,-340.651579,-340.688806,24.818,-1278.840124167,-1286.335719172,-1293.447906178,-1192.67498085 -gdb_982,c1[nH]c(c(n1)N)O,3.85467,3.4526,1.83893,1.4602,51.67,-0.1938,0.0447,0.2385,636.6865,0.092694,-356.722498,-356.716277,-356.715333,-356.752206,23.334,-1170.087794395,-1176.848576361,-1183.367767362,-1090.232254073 -gdb_983,c1coc(c1N)O,3.79505,3.41067,1.81011,0.5369,52.28,-0.1856,0.0309,0.2165,646.3254,0.090801,-360.526636,-360.520161,-360.519217,-360.556668,23.893,-1208.057736476,-1214.659758665,-1221.178949666,-1128.765699236 -gdb_984,c1c[nH]c(c1O)O,3.87258,3.32076,1.79473,1.2175,51.73,-0.1747,0.0573,0.232,645.3143,0.090592,-360.533083,-360.526491,-360.525547,-360.563056,24.676,-1212.103286999,-1218.6318906351,-1225.151081636,-1132.774226728 -gdb_985,c1[nH]c(c(n1)O)O,3.74627,3.5992,1.83563,1.6377,48.07,-0.1804,0.0395,0.2198,620.4427,0.0793,-376.599676,-376.593189,-376.592245,-376.629756,23.364,-1105.286822492,-1110.99213432,-1116.918329316,-1032.402279651 -gdb_986,Cc1c[nH]cc1C,3.63958,3.07952,1.70321,1.553,67.02,-0.1946,0.0566,0.2512,744.2742,0.137461,-288.688929,-288.68158,-288.680636,-288.720008,26.981,-1582.564520311,-1592.173565628,-1601.064740649,-1477.699608794 -gdb_987,Cc1c[nH]cc1N,3.75676,3.12372,1.72832,1.7114,63.55,-0.1733,0.0597,0.2329,715.206,0.126502,-304.732336,-304.725068,-304.724124,-304.763129,26.984,-1461.19863213,-1469.9693254231,-1478.267504439,-1362.531627006 -gdb_988,Cc1c[nH]cc1O,3.79082,3.15201,1.73965,1.7284,59.45,-0.1843,0.0539,0.2382,695.8608,0.113814,-324.610229,-324.60306,-324.602116,-324.641094,26.093,-1396.846329162,-1404.7905931021,-1412.495776113,-1304.962068819 -gdb_989,Cc1cocc1C,3.65038,3.1105,1.71507,1.0697,62.57,-0.2131,0.0299,0.243,727.9662,0.125199,-308.557865,-308.550869,-308.549925,-308.588663,25.392,-1512.59161923,-1521.53362248,-1529.831801496,-1414.287941817 -gdb_990,Cc1cocc1N,3.78434,3.15078,1.7422,1.8042,59.23,-0.1927,0.0345,0.2272,698.3486,0.114432,-324.601619,-324.594822,-324.593877,-324.632012,25.208,-1391.4434766721,-1399.6211739601,-1407.325729462,-1299.263032081 -gdb_991,c1c(c(c[nH]1)N)N,3.92426,3.15025,1.75905,1.2377,59.91,-0.1708,0.064,0.2348,684.8792,0.115587,-320.776316,-320.769025,-320.768081,-320.807481,26.767,-1340.192306606,-1348.059386939,-1355.76456995,-1248.136108797 -gdb_992,c1c(c(c[nH]1)O)N,4.0274,3.14161,1.78163,3.1268,55.54,-0.1829,0.0472,0.23,664.0796,0.103814,-340.655117,-340.648528,-340.647584,-340.68519,24.948,-1276.40978181,-1283.828820717,-1290.941007723,-1190.405908306 -gdb_993,c1c(c(co1)N)N,3.9698,3.17387,1.77495,1.5036,55.75,-0.1911,0.0401,0.2312,667.5396,0.103842,-340.645995,-340.639435,-340.63849,-340.676096,24.742,-1270.685644712,-1278.12288138,-1285.234440877,-1184.69934146 -gdb_994,c1c(c(c[nH]1)O)O,3.99575,3.21991,1.78313,2.9398,51.69,-0.1861,0.0534,0.2395,646.5172,0.090062,-360.531175,-360.524066,-360.523122,-360.562402,25.271,-1210.905999827,-1217.11018131,-1223.629372311,-1132.3638358421 -gdb_995,Cc1cccn1C,3.88827,3.17034,1.78537,2.0775,67.42,-0.191,0.0511,0.2421,718.2272,0.137574,-288.682324,-288.675088,-288.674144,-288.713769,26.091,-1578.419823366,-1588.0997772,-1596.990952221,-1473.784580143 -gdb_996,Cn1cccc1N,3.96414,3.23238,1.8133,1.725,63.78,-0.1817,0.0545,0.2363,691.1415,0.12689,-304.72746,-304.720443,-304.719499,-304.758236,25.772,-1458.138898246,-1467.067096298,-1475.365275314,-1359.461225469 -gdb_997,Cn1cccc1O,4.06611,3.26467,1.83192,1.1867,59.45,-0.1787,0.0612,0.24,669.783,0.114073,-324.60605,-324.599064,-324.59812,-324.637077,25.178,-1394.223969051,-1402.283067138,-1409.988250149,-1302.441365166 -gdb_998,Cc1nccn1C,3.87635,3.32907,1.83223,3.7673,62.88,-0.2105,0.0365,0.2471,691.9459,0.126291,-304.744503,-304.737403,-304.736458,-304.77634,24.819,-1468.833534133,-1477.709648938,-1486.007200445,-1370.821648405 -gdb_999,Cn1ccnc1O,4.05002,3.44685,1.88426,2.452,55.05,-0.2013,0.0473,0.2485,643.5085,0.103382,-340.675814,-340.669226,-340.668282,-340.707078,23.333,-1289.397335583,-1296.817001999,-1303.929189005,-1204.140825298 -gdb_1000,Cc1cncn1C,3.9276,3.21907,1.80917,4.0475,62.88,-0.211,0.0372,0.2483,697.1187,0.126618,-304.742823,-304.735902,-304.734958,-304.77362,24.648,-1467.779319013,-1476.767757929,-1485.065936945,-1369.114823925 -gdb_1001,Cn1cncc1O,4.14183,3.3009,1.85838,3.2284,55.16,-0.1984,0.047,0.2454,648.2207,0.103022,-340.664901,-340.65818,-340.657236,-340.695735,23.654,-1282.549329866,-1289.885537585,-1296.997724591,-1197.022990711 -gdb_1002,Cn1cc[nH]c1=O,4.12084,3.39907,1.8849,3.4953,55.38,-0.1908,0.0385,0.2293,642.7623,0.103394,-340.693392,-340.686888,-340.685944,-340.72369,23.477,-1300.427688785,-1307.900065957,-1315.012252963,-1214.565004806 -gdb_1003,CN1C=COC1=N,4.11426,3.43358,1.89409,3.115,56.61,-0.1889,0.0283,0.2172,643.3484,0.102517,-340.654874,-340.648235,-340.647291,-340.686744,23.322,-1276.257297123,-1283.64496058,-1290.757147586,-1191.381057292 -gdb_1004,Cn1ccoc1=O,4.18683,3.45516,1.91599,4.5793,51.5,-0.2148,0.0208,0.2355,624.5552,0.091043,-360.564233,-360.558066,-360.557121,-360.594356,21.876,-1231.650192349,-1238.44548731,-1244.964050802,-1152.415258428 -gdb_1005,C#Cc1ccc[nH]1,9.01478,1.96543,1.61363,1.6894,67.41,-0.2014,0.0006,0.202,717.6309,0.0915,-286.248451,-286.24246,-286.241516,-286.277934,22.9,-1306.845850837,-1313.7528424,-1320.272033401,-1227.7213585001 -gdb_1006,C#Cc1ccco1,9.28384,2.00762,1.65067,0.9458,63.52,-0.2176,-0.0207,0.1969,695.0087,0.078838,-306.113519,-306.107793,-306.106849,-306.142861,21.464,-1234.445744944,-1240.6304736481,-1246.556668644,-1161.970337971 -gdb_1007,C#Cc1cnc[nH]1,9.56141,1.96898,1.63275,3.156,62.39,-0.2202,-0.0122,0.208,695.7367,0.080209,-302.306196,-302.300429,-302.299484,-302.335569,21.461,-1194.477186698,-1200.6355600241,-1206.561127511,-1121.6610423381 -gdb_1008,C#Cc1cnco1,9.85901,2.01037,1.66986,1.2645,58.6,-0.238,-0.035,0.203,673.579,0.067576,-322.172641,-322.167108,-322.166164,-322.201892,20.117,-1122.941160698,-1128.357818386,-1133.691017377,-1056.786024373 -gdb_1009,C#Cc1[nH]ccn1,9.37045,2.03398,1.67122,3.6066,62.77,-0.2204,-0.0156,0.2049,686.5481,0.080084,-302.30389,-302.298152,-302.297208,-302.333219,21.45,-1193.030150944,-1199.206722031,-1205.132917027,-1120.186396188 -gdb_1010,C#Cc1ncco1,9.64623,2.07877,1.71022,1.4875,58.76,-0.2403,-0.039,0.2013,664.2358,0.067428,-322.169697,-322.16418,-322.163236,-322.198917,20.134,-1121.093774202,-1126.520472034,-1131.853671025,-1054.919185098 -gdb_1011,c1cc([nH]c1)C#N,8.97887,1.99206,1.63035,4.4099,60.82,-0.2336,-0.0234,0.2101,691.8345,0.081553,-302.353948,-302.348406,-302.347462,-302.383224,20.457,-1224.441996466,-1230.741559317,-1236.667754313,-1151.564983733 -gdb_1012,c1cc(oc1)C#N,9.26235,2.03346,1.6674,4.7027,56.92,-0.2523,-0.0466,0.2057,670.0093,0.068754,-322.216227,-322.210914,-322.20997,-322.245374,19.154,-1150.291767972,-1155.84647764,-1161.179676631,-1084.071370711 -gdb_1013,c1c([nH]cn1)C#N,9.51816,1.99547,1.64963,3.5836,56.07,-0.2551,-0.0376,0.2175,670.2864,0.070143,-318.409788,-318.404445,-318.403501,-318.438964,19.114,-1110.877927682,-1116.413184571,-1121.746383562,-1044.315538016 -gdb_1014,c1c(ocn1)C#N,9.83231,2.03584,1.68662,2.7733,52.24,-0.2763,-0.0623,0.214,648.9718,0.057354,-338.273162,-338.268017,-338.267072,-338.302227,17.914,-1037.414821543,-1042.18577247,-1046.925347947,-977.520342511 -gdb_1015,c1cnc([nH]1)C#N,9.3393,2.06141,1.68868,5.4748,56.52,-0.2529,-0.0417,0.2111,661.5936,0.06991,-318.406529,-318.401195,-318.400251,-318.435662,19.197,-1108.832875851,-1114.373780321,-1119.706979312,-1042.243503298 -gdb_1016,c1coc(n1)C#N,9.63697,2.10471,1.72744,4.7347,52.55,-0.2753,-0.0673,0.208,640.2059,0.057098,-338.268974,-338.263825,-338.262881,-338.298006,18.031,-1034.786813851,-1039.555254742,-1044.295457728,-974.871627022 -gdb_1017,C#Cc1cc[nH]c1,9.0876,1.91529,1.58189,2.834,65.16,-0.2054,0.0167,0.2222,727.2033,0.091471,-286.24688,-286.240878,-286.239934,-286.276357,23.043,-1305.860034198,-1312.7601231621,-1319.279314163,-1226.7317768071 -gdb_1018,C#Cc1c[nH]cn1,9.45643,1.98007,1.63725,4.1333,61.03,-0.2181,0.005,0.2231,696.2961,0.080033,-302.303791,-302.298031,-302.297086,-302.333127,21.6,-1192.968027553,-1199.130793442,-1205.056360929,-1120.12866536 -gdb_1019,C#Cc1ccoc1,9.38813,1.91752,1.5923,0.4381,60.39,-0.2252,-0.0079,0.2173,710.3239,0.078918,-306.112153,-306.106413,-306.105469,-306.141522,21.562,-1233.58856765,-1239.764511228,-1245.690706224,-1161.1301034201 -gdb_1020,C#Cc1cocn1,9.771,1.98032,1.6466,1.6111,56.32,-0.2394,-0.021,0.2184,680.202,0.067486,-322.17057,-322.165034,-322.16409,-322.199819,20.24,-1121.641589559,-1127.05636472,-1132.389563711,-1055.485198216 -gdb_1021,c1c[nH]cc1C#N,9.05071,1.94203,1.59894,6.359,58.94,-0.2362,-0.0066,0.2296,700.6498,0.081599,-302.355005,-302.349469,-302.348525,-302.384265,20.53,-1225.105273479,-1231.408601384,-1237.33479638,-1152.218220602 -gdb_1022,c1c(nc[nH]1)C#N,9.42679,2.00693,1.65466,7.3289,54.88,-0.2538,-0.0199,0.2339,670.6291,0.070003,-318.40967,-318.404343,-318.403399,-318.438795,19.222,-1110.80388162,-1116.349178653,-1121.682377644,-1044.209488995 -gdb_1023,c1cocc1C#N,9.34682,1.94393,1.60924,3.9819,54.46,-0.2568,-0.0328,0.224,684.2208,0.068859,-322.217569,-322.212244,-322.2113,-322.246743,19.235,-1151.13388505,-1156.68106461,-1162.014263601,-1084.930430532 -gdb_1024,c1c(nco1)C#N,9.73534,2.0068,1.66383,4.6457,50.44,-0.2774,-0.0473,0.2302,654.9897,0.057283,-338.273553,-338.268409,-338.267465,-338.302609,18.024,-1037.660177562,-1042.431755998,-1047.171958984,-977.760050949 -gdb_1025,c1cc([nH]c1)C=O,8.01267,2.00775,1.60547,4.3627,61.64,-0.2294,-0.0431,0.1863,709.7198,0.092096,-323.42867,-323.422913,-323.421969,-323.458213,21.157,-1283.2590425451,-1290.312243705,-1296.831434706,-1203.916177076 -gdb_1026,c1cc(oc1)C=O,8.19008,2.09692,1.66948,4.0399,57.19,-0.249,-0.0596,0.1894,679.6311,0.079467,-343.292778,-343.287243,-343.286298,-343.32225,19.823,-1210.256528012,-1216.560483426,-1222.486050913,-1137.606673537 -gdb_1027,c1c([nH]cn1)C=O,8.37541,2.0182,1.62631,4.5223,56.2,-0.2497,-0.0566,0.193,687.6518,0.080641,-339.483894,-339.478286,-339.477342,-339.513413,19.894,-1169.3084282171,-1175.565947965,-1181.492142961,-1096.3278764991 -gdb_1028,c1c(ocn1)C=O,8.66141,2.09492,1.68691,1.8419,51.99,-0.2678,-0.0741,0.1937,658.7293,0.0681,-359.350089,-359.344702,-359.343758,-359.379518,18.595,-1097.6155249671,-1103.12317146,-1108.456370451,-1031.316061572 -gdb_1029,c1cnc([nH]1)C=O,8.35462,2.06683,1.65693,5.8712,57.43,-0.2477,-0.0592,0.1885,681.5642,0.080405,-339.479764,-339.47419,-339.473246,-339.509221,19.949,-1166.716816047,-1172.995671101,-1178.921866097,-1093.6973587711 -gdb_1030,c1coc(n1)C=O,8.58513,2.10593,1.6911,4.3222,52.75,-0.2688,-0.0791,0.1897,660.3451,0.067721,-359.345792,-359.340374,-359.339429,-359.375205,18.814,-1094.919118794,-1100.407312508,-1105.73988399,-1028.609615255 -gdb_1031,c1c[nH]cc1C=O,7.99151,1.98603,1.59071,4.6613,58.98,-0.2273,-0.0298,0.1975,713.4916,0.092211,-323.427722,-323.421948,-323.421004,-323.457314,21.21,-1282.6641640131,-1289.70669752,-1296.225888521,-1203.352046485 -gdb_1032,c1c(nc[nH]1)C=O,8.39202,2.03273,1.63636,6.8913,55.26,-0.2422,-0.0372,0.205,686.5487,0.080548,-339.481708,-339.476121,-339.475177,-339.511215,19.978,-1167.9366935431,-1174.20739098,-1180.133585976,-1094.9486117171 -gdb_1033,c1cocc1C=O,8.20067,1.98937,1.60099,3.0141,54.04,-0.2469,-0.0513,0.1956,697.2754,0.079382,-343.290242,-343.284619,-343.283675,-343.319839,20.026,-1208.665165188,-1214.91389981,-1220.840094806,-1136.0937493381 -gdb_1034,c1c(nco1)C=O,8.6338,2.03384,1.64608,4.2594,50.43,-0.2599,-0.0583,0.2016,670.2078,0.067869,-359.346839,-359.341418,-359.340474,-359.376316,18.797,-1095.576120717,-1101.062431904,-1106.395630895,-1029.306777754 -gdb_1035,c1ccn(c1)C=O,8.02784,2.14145,1.6905,2.3278,58.85,-0.2311,-0.0376,0.1934,681.5415,0.092027,-323.431776,-323.426165,-323.425221,-323.461175,20.718,-1285.208085499,-1292.352902973,-1298.872093974,-1205.774858734 -gdb_1036,c1cn(cn1)C=O,8.34961,2.15952,1.71576,2.9341,53.77,-0.2518,-0.0549,0.1969,659.4371,0.080507,-339.486095,-339.4806,-339.479656,-339.51549,19.54,-1170.689575526,-1177.018003791,-1182.944198787,-1097.631212692 -gdb_1037,CN=c1[nH]cco1,7.59148,2.1449,1.68999,3.1203,57.57,-0.1875,0.0308,0.2183,711.5285,0.101895,-340.64862,-340.641626,-340.640682,-340.680619,23.906,-1272.332855837,-1279.497753599,-1286.609940605,-1187.537564667 -gdb_1038,CN=c1occo1,7.79662,2.1608,1.70977,3.0669,53.52,-0.2156,0.0162,0.2318,695.4697,0.090007,-360.518768,-360.512366,-360.511421,-360.549979,22.015,-1203.120495664,-1209.76832601,-1216.286889502,-1124.568291535 -gdb_1039,CCc1ccc[nH]1,6.59188,1.86801,1.60406,1.8514,67.23,-0.1938,0.0483,0.2422,804.5223,0.138636,-288.685117,-288.678228,-288.677284,-288.716282,25.594,-1580.172456003,-1590.07015546,-1598.961330481,-1475.36151026 -gdb_1040,CCc1ccco1,6.74576,1.93938,1.6488,0.4655,63.28,-0.2123,0.0232,0.2355,775.2868,0.126129,-308.555641,-308.54904,-308.548096,-308.586483,24.157,-1511.196039214,-1520.385908519,-1528.684087535,-1412.919972197 -gdb_1041,CCc1cnco1,7.07354,1.93836,1.66451,2.097,58.91,-0.2358,0.0065,0.2423,754.0224,0.11492,-324.616343,-324.609931,-324.608986,-324.64706,22.821,-1400.682919188,-1409.1022074411,-1416.806762943,-1308.7057875131 -gdb_1042,CCc1[nH]ccn1,6.73652,1.9268,1.67619,3.4175,62.81,-0.2142,0.0354,0.2496,770.3793,0.127282,-304.746925,-304.740221,-304.739277,-304.778331,24.253,-1470.353360931,-1479.4779693001,-1487.776148316,-1372.071018824 -gdb_1043,CCc1ncco1,6.93387,2.00405,1.70772,1.3811,58.79,-0.2364,0.0081,0.2445,743.444,0.114793,-324.618078,-324.61163,-324.610686,-324.649035,22.922,-1401.771647303,-1410.168345232,-1417.873528243,-1309.9451177881 -gdb_1044,CNc1ccc[nH]1,6.90242,1.93564,1.66111,1.4034,63.67,-0.1857,0.0529,0.2386,766.8327,0.127397,-304.721921,-304.71512,-304.714175,-304.752964,25.007,-1454.663125895,-1463.726865891,-1472.024417398,-1356.152998021 -gdb_1045,CNc1ccco1,7.31556,2.06921,1.66088,1.5031,60.74,-0.1783,0.0405,0.2189,737.9509,0.114677,-324.594534,-324.587887,-324.586943,-324.625443,24.03,-1386.997575407,-1395.2693990451,-1402.974582056,-1295.14092546 -gdb_1046,CNc1cnco1,7.6972,2.05903,1.67953,3.0627,56.58,-0.1976,0.0213,0.2189,717.2702,0.103519,-340.654582,-340.648167,-340.647223,-340.685303,22.613,-1276.074064495,-1283.602289968,-1290.714476974,-1190.476816823 -gdb_1047,CNc1ncco1,7.77972,2.09934,1.67563,1.8321,56.04,-0.1999,0.0319,0.2318,716.9014,0.103522,-340.663929,-340.657502,-340.656558,-340.694315,22.842,-1281.939391118,-1289.460086483,-1296.572273489,-1196.131927931 -gdb_1048,COc1ccc[nH]1,7.38584,2.08673,1.64418,3.0463,59.96,-0.1782,0.063,0.2411,734.5473,0.114342,-324.593866,-324.587081,-324.586137,-324.626459,24.416,-1386.578399395,-1394.763626791,-1402.468809802,-1295.778474604 -gdb_1049,COc1ccco1,7.53035,2.17416,1.70529,1.0339,56.25,-0.1935,0.0365,0.23,704.1997,0.102091,-344.468531,-344.462063,-344.461119,-344.500052,22.803,-1320.200497375,-1327.69609238,-1334.808279386,-1235.465447069 -gdb_1050,COc1cnc[nH]1,7.76234,2.07104,1.65204,3.1775,55.42,-0.2003,0.0447,0.2449,716.6718,0.103704,-340.657197,-340.650893,-340.649949,-340.687429,22.668,-1277.71500053,-1285.312879502,-1292.425066508,-1191.810900957 -gdb_1051,COc1cnco1,7.84504,2.13557,1.73916,2.8014,52.12,-0.2212,0.0114,0.2326,684.9652,0.090865,-360.527122,-360.520858,-360.519914,-360.558357,21.373,-1208.3627058501,-1215.097132438,-1221.616323439,-1129.825561937 -gdb_1052,COc1[nH]ccn1,7.73587,2.15357,1.70266,2.1716,55.34,-0.2009,0.0513,0.2522,703.9166,0.103673,-340.667053,-340.660679,-340.659735,-340.697351,22.797,-1283.899729234,-1291.453682576,-1298.565869582,-1198.037045255 -gdb_1053,COc1ncco1,7.9364,2.20291,1.74328,0.2234,51.5,-0.2226,0.0234,0.246,681.0569,0.091378,-360.53692,-360.530866,-360.529922,-360.566989,21.224,-1214.511039032,-1221.37724251,-1227.896433511,-1135.242219625 -gdb_1054,c1coc(n1)CN,7.52485,2.00997,1.6151,1.6418,54.6,-0.2412,0.0052,0.2464,730.6555,0.104021,-340.659506,-340.653104,-340.652159,-340.690582,22.424,-1279.163918811,-1286.700301901,-1293.811861398,-1193.789436834 -gdb_1055,c1cc([nH]c1)CO,7.08663,1.97225,1.59693,2.1981,60.33,-0.1958,0.0403,0.236,749.0718,0.115349,-324.605411,-324.598887,-324.597943,-324.636004,24.059,-1393.8229908,-1402.171998045,-1409.877181056,-1301.768048009 -gdb_1056,c1cc(oc1)CO,7.33028,1.94003,1.57714,1.3285,55.81,-0.22,0.014,0.234,740.7571,0.102792,-344.473681,-344.467394,-344.46645,-344.504224,22.717,-1323.432168725,-1331.041342859,-1338.153529865,-1238.0834146171 -gdb_1057,c1c([nH]cn1)CO,7.49983,1.92913,1.56793,4.8687,55.77,-0.215,0.0302,0.2452,740.2332,0.103681,-340.660061,-340.653531,-340.652587,-340.691257,22.932,-1279.512186306,-1286.968248244,-1294.08043525,-1194.213005409 -gdb_1058,c1c(ocn1)CO,7.64752,1.95347,1.59203,1.7385,51.44,-0.243,-0.0015,0.2415,718.7942,0.091537,-360.533387,-360.527283,-360.526339,-360.563802,21.414,-1212.2940497351,-1219.128877763,-1225.648068764,-1133.2423484421 -gdb_1059,c1cnc([nH]1)CO,7.36199,2.06799,1.64156,3.2061,55.38,-0.2134,0.0357,0.2491,715.2911,0.103891,-340.667317,-340.660909,-340.659965,-340.697997,22.855,-1284.06539161,-1291.598009646,-1298.710196652,-1198.442416069 -gdb_1060,c1coc(n1)CO,7.6326,2.07474,1.648,2.6712,51.28,-0.2485,-0.0038,0.2447,698.6762,0.09107,-360.53729,-360.530993,-360.530048,-360.568252,21.646,-1214.743217362,-1221.4569361531,-1227.975499645,-1136.034763492 -gdb_1061,CCc1cc[nH]c1,6.64589,1.81588,1.56812,1.7799,66.7,-0.1989,0.0515,0.2504,816.0269,0.138594,-288.683173,-288.676268,-288.675324,-288.714329,25.695,-1578.952578507,-1588.84023782,-1597.731412841,-1474.1359851831 -gdb_1062,CCc1c[nH]cn1,6.87706,1.90268,1.62971,3.33,62.72,-0.2162,0.0365,0.2527,778.6349,0.127344,-304.745635,-304.738997,-304.738053,-304.776487,24.269,-1469.543874321,-1478.709898284,-1487.0080773,-1370.913892228 -gdb_1063,CCc1ccoc1,6.83457,1.8199,1.57283,0.8155,62.32,-0.2185,0.0238,0.2423,799.0433,0.126187,-308.55123,-308.54462,-308.543676,-308.582129,24.173,-1508.428097015,-1517.6123187391,-1525.910497755,-1410.1877980111 -gdb_1064,CCc1cocn1,7.33744,1.92844,1.55638,1.3152,57.91,-0.2387,0.0086,0.2473,771.9223,0.114746,-324.614459,-324.608044,-324.6071,-324.645273,22.939,-1399.5006922321,-1407.9180979581,-1415.623280969,-1307.58442893 -gdb_1065,CNc1cc[nH]c1,7.25818,1.95273,1.55954,1.3933,63.62,-0.1704,0.0575,0.2278,778.171,0.127208,-304.720708,-304.713909,-304.712965,-304.751168,25.578,-1453.901957478,-1462.966952492,-1471.265131508,-1355.025991857 -gdb_1066,CNc1c[nH]cn1,7.54213,2.00977,1.61323,2.7506,59.78,-0.1787,0.0416,0.2203,747.0292,0.115965,-320.78699,-320.780414,-320.77947,-320.817365,24.132,-1346.890337672,-1355.20608694,-1362.911269951,-1254.338407753 -gdb_1067,CNc1ccoc1,7.43399,1.95952,1.57102,1.735,59.38,-0.1898,0.0312,0.221,760.656,0.114923,-324.589539,-324.583091,-324.582147,-324.619783,23.926,-1383.863167952,-1392.2598658811,-1399.965048892,-1291.58922452 -gdb_1068,CNc1cocn1,7.74692,2.01171,1.62084,1.601,55.52,-0.1986,0.0135,0.2122,731.0147,0.103561,-340.656628,-340.650307,-340.649363,-340.686868,22.711,-1277.357947909,-1284.945159228,-1292.057346234,-1191.458868408 -gdb_1069,COc1cc[nH]c1,7.41932,2.02645,1.60798,2.4475,59.51,-0.1888,0.0518,0.2406,745.1256,0.114821,-324.595526,-324.588995,-324.588051,-324.625787,24.264,-1387.620064335,-1395.964679017,-1403.669862028,-1295.356788556 -gdb_1070,COc1c[nH]cn1,7.76066,2.11389,1.67889,2.5599,55.93,-0.1948,0.0329,0.2277,709.3547,0.103582,-340.661797,-340.655427,-340.654483,-340.692242,22.784,-1280.60154193,-1288.158005308,-1295.270192314,-1194.831101774 -gdb_1071,COc1ccoc1,7.59039,2.03649,1.62227,0.9543,55.31,-0.2094,0.0248,0.2342,727.1103,0.102566,-344.463291,-344.457126,-344.456181,-344.493322,22.554,-1316.9123502151,-1324.598080447,-1331.709639944,-1231.242311499 -gdb_1072,COc1cocn1,7.98132,2.11068,1.687,0.1961,51.81,-0.2164,0.0031,0.2194,693.5577,0.091093,-360.529236,-360.523085,-360.52214,-360.559696,21.379,-1209.6892598761,-1216.494594981,-1223.013158473,-1130.665796488 -gdb_1073,c1c[nH]cc1CO,7.09786,1.87907,1.53531,2.786,59.22,-0.2053,0.0423,0.2476,767.5661,0.115456,-324.604156,-324.597624,-324.59668,-324.63484,24.158,-1393.035467005,-1401.379454178,-1409.084637189,-1301.037627533 -gdb_1074,c1c(nc[nH]1)CO,7.48287,1.97168,1.57582,2.0241,55.16,-0.2147,0.0385,0.2532,734.8105,0.103636,-340.664407,-340.657874,-340.65693,-340.695448,23.088,-1282.23934042,-1289.693519831,-1296.805706837,-1196.842895628 -gdb_1075,c1cocc1CO,7.30669,1.89202,1.53715,1.4662,54.83,-0.2247,0.0168,0.2415,750.9907,0.102952,-344.47097,-344.464719,-344.463775,-344.50138,22.715,-1321.7309918261,-1329.3627562841,-1336.47494329,-1236.298779021 -gdb_1076,c1c(nco1)CO,7.66386,1.97544,1.58613,1.1142,50.99,-0.2382,0.0079,0.2461,718.2476,0.091162,-360.532987,-360.526716,-360.525772,-360.563644,21.719,-1212.043046135,-1218.7730801601,-1225.292271161,-1133.14320202 -gdb_1077,CCn1cccc1,6.54145,1.94185,1.69169,2.0863,66.65,-0.1997,0.0474,0.247,778.2199,0.138541,-288.67872,-288.671959,-288.671014,-288.709817,25.042,-1576.15828093,-1586.136301539,-1595.026849051,-1471.304664575 -gdb_1078,CCn1ccnc1,6.90896,1.94575,1.696,4.0161,62.11,-0.2201,0.0337,0.2538,758.3035,0.12739,-304.738393,-304.731835,-304.730891,-304.769404,23.624,-1464.999454143,-1474.215678826,-1482.513857842,-1366.469245981 -gdb_1079,c1cc2n(c1)CC2,6.48147,2.87979,2.04562,2.0543,64.43,-0.196,0.0558,0.2518,623.248,0.116366,-287.441165,-287.435599,-287.434654,-287.47071,21.109,-1427.433000349,-1436.3837887251,-1444.088344227,-1334.976451798 -gdb_1080,c1c2n(cn1)CC2,6.83236,2.87298,2.07586,4.057,59.93,-0.2157,0.0412,0.2569,601.861,0.105329,-303.497783,-303.49251,-303.491566,-303.526838,19.696,-1314.3571335671,-1322.602601827,-1329.714788833,-1227.970479573 -gdb_1081,c1cn2c(n1)CC2,6.65405,2.97219,2.10967,3.7353,59.69,-0.2158,0.0431,0.259,596.5324,0.105012,-303.49932,-303.493938,-303.492994,-303.528757,19.872,-1315.3216149,-1323.498684679,-1330.610871685,-1229.174669344 -gdb_1082,CC#CC(C)(C)C,4.39373,1.35983,1.35982,0.1784,76.21,-0.2404,0.0683,0.3086,1045.3699,0.168385,-273.775864,-273.766335,-273.765391,-273.810583,33.532,-1785.378566656,-1796.2859280941,-1806.95609113,-1663.04945216 -gdb_1083,CC#CC(C)(C)O,4.63514,1.37628,1.36228,1.3077,69.1,-0.2426,0.0502,0.2928,1005.3115,0.144474,-309.69928,-309.689948,-309.689004,-309.734317,32.465,-1600.988184551,-1610.2414322651,-1619.725603291,-1491.973556017 -gdb_1084,CC(C)(C)CC#C,4.29531,1.67601,1.65965,0.6059,72.66,-0.2593,0.0514,0.3107,881.4735,0.1684,-273.765811,-273.756977,-273.756033,-273.798006,33.308,-1779.070218679,-1790.413698872,-1801.083861908,-1655.157271467 -gdb_1085,CC(C)(C)CC#N,4.30148,1.69852,1.68386,3.9293,67.57,-0.3136,0.0317,0.3453,854.0061,0.158246,-289.875063,-289.866599,-289.865655,-289.907126,31.164,-1699.022660603,-1709.7091388731,-1719.786305904,-1581.40425617 -gdb_1086,CC(C)(CC#C)O,4.55848,1.70964,1.67157,1.8257,65.74,-0.2559,0.0511,0.307,842.7392,0.144458,-309.692626,-309.683893,-309.682949,-309.724866,32.365,-1596.812739665,-1606.44186527,-1615.926036296,-1486.0429684581 -gdb_1087,CC(C)(CC#N)O,4.55717,1.73356,1.69244,4.8099,60.82,-0.2844,0.026,0.3105,815.6747,0.134293,-325.801523,-325.793214,-325.79227,-325.83355,30.162,-1516.542415894,-1525.548425062,-1534.439600083,-1412.016359237 -gdb_1088,CC(C)(C)CC=O,4.13542,1.63335,1.60648,2.673,67.84,-0.2463,-0.0226,0.2237,893.1598,0.168384,-310.940764,-310.931873,-310.930928,-310.974254,32.047,-1752.178947993,-1763.486032664,-1774.155568191,-1628.822601264 -gdb_1089,CC(C)(C)NC=O,4.06818,1.91561,1.83111,3.6006,64.64,-0.2461,0.032,0.2781,808.3652,0.158248,-327.017113,-327.008592,-327.007648,-327.049127,31.372,-1651.48446129,-1662.1345440381,-1672.211711069,-1533.579285244 -gdb_1090,CC(C)(C)OC=O,4.34643,1.65721,1.64286,4.3411,61.5,-0.267,0.0121,0.2791,858.7256,0.145148,-346.890723,-346.882225,-346.881281,-346.923014,30.464,-1584.444537275,-1594.2204999861,-1603.704671012,-1473.4507453551 -gdb_1091,CC(C)(CC=O)O,4.45348,1.59897,1.58665,3.4854,60.84,-0.2411,-0.0169,0.2242,867.4989,0.144446,-346.871133,-346.862389,-346.861444,-346.904195,31.146,-1572.151635965,-1581.773231462,-1591.256774979,-1461.641653484 -gdb_1092,CC(C)(C)CCO,4.10653,1.40201,1.38219,1.3499,70.67,-0.2609,0.0731,0.334,1017.7512,0.192336,-312.125621,-312.11614,-312.115196,-312.159175,34.638,-1867.8357592921,-1880.549719141,-1892.405874187,-1731.148611367 -gdb_1093,CC(C)(CCO)O,4.34045,1.43807,1.39965,0.1324,63.64,-0.2573,0.0644,0.3217,969.783,0.168637,-348.056024,-348.046794,-348.04585,-348.0892,33.548,-1687.82978257,-1698.923514181,-1709.593677217,-1564.020374343 -gdb_1094,CCCC(C)(C)C,4.0274,1.38811,1.37066,0.0484,77.88,-0.2997,0.0761,0.3758,1075.9653,0.215798,-276.205821,-276.196156,-276.195211,-276.239455,35.867,-2054.495213941,-2068.871445131,-2081.912964678,-1904.743328636 -gdb_1095,CCCC(C)(C)O,4.25341,1.42238,1.38683,1.2727,70.88,-0.2594,0.0658,0.3252,1028.318,0.192,-312.136049,-312.126599,-312.125655,-312.169395,34.823,-1874.3794231441,-1887.1128357721,-1898.968990818,-1737.5617533471 -gdb_1096,CCOC(C)(C)C,4.06598,1.55413,1.52831,0.9971,71.47,-0.244,0.0805,0.3245,977.9934,0.191545,-312.129019,-312.119517,-312.118573,-312.162768,34.56,-1869.9680348741,-1882.668817034,-1894.52497208,-1733.403251204 -gdb_1097,CC(C)(C)COC,4.18284,1.52738,1.51528,0.9723,71.53,-0.2516,0.0782,0.3298,977.2869,0.191792,-312.122696,-312.11323,-312.112286,-312.156004,34.198,-1866.000295467,-1878.723667951,-1890.579822997,-1729.158780328 -gdb_1098,CC(C)(COC)O,4.31774,1.54329,1.53705,0.3832,64.38,-0.254,0.0761,0.3301,932.5617,0.168052,-348.050463,-348.041129,-348.040185,-348.083789,33.192,-1684.340205021,-1695.368675696,-1706.038838732,-1560.624923144 -gdb_1099,CC(=O)C(C)(C)C,3.17463,2.2915,1.90776,2.5974,67.15,-0.2367,-0.0077,0.229,809.0495,0.168115,-310.952875,-310.943784,-310.94284,-310.985913,32.977,-1759.778709492,-1770.960292363,-1781.630455399,-1636.138728695 -gdb_1100,CC(=O)C(C)(C)O,3.2778,2.35057,1.96982,2.5591,60.44,-0.2405,-0.0104,0.2301,764.3556,0.144105,-346.883049,-346.874108,-346.873164,-346.91654,31.978,-1579.6290332091,-1589.127009433,-1598.611180459,-1469.388252089 -gdb_1101,CC(C)(C)C(=O)N,3.26136,2.33804,1.95343,3.3918,63.51,-0.2389,0.0359,0.2747,777.3008,0.157531,-327.02501,-327.015844,-327.014899,-327.058801,32.795,-1656.4398998631,-1666.6852393061,-1676.761778828,-1539.6498073101 -gdb_1102,CC(C)([NH3+])C([O-])=O,3.31871,2.42975,2.02271,5.0399,56.21,-0.2472,0.0241,0.2713,729.6326,0.13588,-362.957353,-362.949399,-362.948455,-362.989148,29.265,-1477.6512906011,-1486.8794379551,-1495.770612976,-1372.723628184 -gdb_1103,CC(C)(C(=O)N)O,3.38775,2.35583,1.99745,4.672,56.9,-0.24,0.0336,0.2736,738.2224,0.133636,-362.945802,-362.936966,-362.936022,-362.978979,31.741,-1470.4029341421,-1479.077618558,-1487.968793579,-1366.342489163 -gdb_1104,CC(C)C(C)(C)C,2.98694,2.14771,1.78753,0.0493,77.05,-0.2968,0.0736,0.3704,897.8057,0.215354,-276.202586,-276.192913,-276.191969,-276.235995,36.54,-2052.465222326,-2066.836433444,-2079.8785805,-1902.572147496 -gdb_1105,CC(C)C(C)(C)O,3.0668,2.21152,1.83806,1.3142,70.16,-0.26,0.0673,0.3273,851.0397,0.192033,-312.133805,-312.124516,-312.123572,-312.16637,35.288,-1872.971292948,-1885.8057345251,-1897.661889571,-1735.663538622 -gdb_1106,CC(O)C(C)(C)C,3.05647,2.20295,1.84239,1.4315,69.98,-0.259,0.068,0.327,848.8521,0.192044,-312.131841,-312.122522,-312.121578,-312.164423,35.279,-1871.738865272,-1884.554481579,-1896.410636625,-1734.441778599 -gdb_1107,CC(O)C(C)(C)O,3.14334,2.26158,1.89442,1.6833,63.11,-0.2613,0.0648,0.3261,803.23,0.168225,-348.061993,-348.052811,-348.051867,-348.094469,34.301,-1691.575383791,-1702.699235834,-1713.36939887,-1567.326719264 -gdb_1108,CC(=N)NC(=O)C,5.39663,1.7612,1.35024,5.0811,59.77,-0.2441,-0.011,0.2331,882.3031,0.123971,-341.886521,-341.878277,-341.877333,-341.920548,27.919,-1421.275254532,-1429.432871532,-1437.731050548,-1324.381589842 -gdb_1109,CC(=N)NC(=O)N,5.61461,1.79045,1.37102,5.6702,56.17,-0.2454,0.0094,0.2548,846.5743,0.113783,-357.949026,-357.941268,-357.940324,-357.980991,27.526,-1311.893533233,-1319.466939354,-1327.172122365,-1220.0833189521 -gdb_1110,CC(=N)OC(C)=O,5.12958,1.82838,1.62036,2.203,55.55,-0.2761,-0.008,0.2681,802.9087,0.110816,-361.758902,-361.750809,-361.749864,-361.792213,26.97,-1353.464121956,-1360.827940071,-1368.532495573,-1262.858724955 -gdb_1111,CC(=N)OC(N)=O,5.54577,1.92748,1.4431,4.0603,52.65,-0.2671,-0.0025,0.2646,798.185,0.100727,-377.829134,-377.821606,-377.820662,-377.861613,26.077,-1248.9311627,-1255.760343147,-1262.872530153,-1164.181052178 -gdb_1112,CC(=O)CC(=O)C,4.10896,1.96497,1.54732,1.4832,58.71,-0.2492,-0.0424,0.2068,819.2534,0.121652,-345.700085,-345.691786,-345.690842,-345.733546,28.109,-1465.160096447,-1473.283827961,-1481.582006977,-1368.271451829 -gdb_1113,CC(=O)CC(=O)N,5.19895,1.74247,1.38065,2.5427,55.21,-0.2461,-0.0319,0.2142,848.6613,0.111856,-361.774979,-361.767214,-361.76627,-361.807669,27.115,-1363.552584149,-1371.122225216,-1378.827408227,-1272.557504059 -gdb_1114,CC(=O)NC(=O)C,5.47524,1.74154,1.34345,5.8524,56.02,-0.2424,-0.0193,0.2232,875.003,0.110956,-361.779217,-361.770918,-361.769974,-361.812848,27.395,-1366.211967291,-1373.446518552,-1381.151701563,-1275.80737317 -gdb_1115,CC(=O)NC(=N)N,5.5419,1.84966,1.40223,0.6907,57.44,-0.2297,-0.0025,0.2272,831.5653,0.113594,-357.951284,-357.9435,-357.942555,-357.984165,27.304,-1313.310448555,-1320.867539442,-1328.572094944,-1222.075032518 -gdb_1116,CC(=O)NC(=O)N,5.68971,1.76256,1.37597,6.0988,52.35,-0.2467,-0.004,0.2427,837.6449,0.100878,-377.842223,-377.834389,-377.833445,-377.874949,26.787,-1257.144628001,-1263.781790694,-1270.8939777,-1172.5495122021 -gdb_1117,NC(=[NH2+])CC([O-])=O,4.45898,1.29871,1.11497,0.6587,52.49,-0.1945,0.0443,0.2387,1015.4306,0.099507,-377.830859,-377.821977,-377.821033,-377.866584,28.935,-1250.013615725,-1255.993148986,-1263.105335992,-1167.300399417 -gdb_1118,C(C(=O)N)C(=O)N,5.24232,1.81227,1.43005,3.3056,51.31,-0.2438,0.0098,0.2536,801.7128,0.101907,-377.848074,-377.840535,-377.839591,-377.880298,26.616,-1260.81618316,-1267.638461008,-1274.750648014,-1175.906057843 -gdb_1119,C(=O)(N)NC(=O)N,5.89401,1.77448,1.42578,5.8161,48.57,-0.2545,0.0149,0.2695,798.2635,0.090779,-393.905418,-393.898035,-393.897091,-393.937268,26.151,-1148.195887912,-1154.226876911,-1160.746067912,-1069.428448196 -gdb_1120,CC(C)CC(=O)C,4.73278,1.48466,1.31265,2.4533,67.94,-0.2422,-0.0085,0.2337,1002.4251,0.168505,-310.955296,-310.946184,-310.94524,-310.98921,31.985,-1761.297908781,-1772.4663139631,-1783.136476999,-1638.2076258681 -gdb_1121,CC(C)CC(=O)N,4.79558,1.49909,1.38222,3.3356,64.34,-0.2438,0.0346,0.2784,953.6413,0.158321,-327.026688,-327.017676,-327.016732,-327.060725,31.641,-1657.492859965,-1667.834835794,-1677.912002825,-1540.8571346261 -gdb_1122,CC(C)NC(=O)C,4.6446,1.45012,1.43132,3.4322,65.8,-0.2393,0.0393,0.2786,972.5251,0.157934,-327.026488,-327.017308,-327.016364,-327.062373,31.389,-1657.367358165,-1667.603912482,-1677.681079513,-1541.891269458 -gdb_1123,CC(C)NC(=O)N,4.85105,1.59183,1.41258,3.3841,61.44,-0.2412,0.0598,0.301,918.228,0.147968,-343.087962,-343.079469,-343.078525,-343.120797,30.706,-1547.338675087,-1557.117147834,-1566.60131886,-1436.326057897 -gdb_1124,CC(C)OC(=O)C,4.72316,1.68356,1.45841,1.851,61.37,-0.2644,0.0201,0.2846,906.2239,0.145537,-346.908492,-346.899733,-346.898788,-346.942268,30.038,-1595.5947446961,-1605.2069275581,-1614.690471075,-1485.532803641 -gdb_1125,CC(C)OC(=O)N,4.87307,1.71279,1.48636,2.2997,57.6,-0.2643,0.0599,0.3242,869.2448,0.135443,-362.972786,-362.964484,-362.96354,-363.005362,29.57,-1487.335636998,-1496.34541122,-1505.236586241,-1382.89805911 -gdb_1126,CC([NH3+])CC([O-])=O,5.02567,1.67693,1.32561,6.4355,57.38,-0.246,0.0311,0.2771,893.6488,0.137025,-362.957295,-362.94969,-362.948746,-362.98903,27.757,-1477.614895079,-1487.0620430741,-1495.953218095,-1372.649582122 -gdb_1127,CC(O)CC(C)=O,4.5272,1.62205,1.39604,3.5646,61.19,-0.2379,-0.0081,0.2299,917.6721,0.145363,-346.87926,-346.870545,-346.869601,-346.912809,30.598,-1577.251401608,-1586.891194866,-1596.375365892,-1467.04701601 -gdb_1128,CC(O)CC(N)=O,5.33936,1.64693,1.31797,4.7725,57.81,-0.2486,0.0191,0.2677,901.9055,0.135762,-362.958208,-362.94998,-362.949036,-362.990904,29.418,-1478.1878107961,-1487.244020684,-1496.135195705,-1373.825533988 -gdb_1129,C[NH+](C)CC([O-])=O,5.07689,1.59409,1.52644,5.0268,57.61,-0.2454,0.0192,0.2646,863.0532,0.136073,-362.937518,-362.929719,-362.928774,-362.969586,27.655,-1465.2046495861,-1474.530060835,-1483.420608347,-1360.448297126 -gdb_1130,CC(C)CC(C)C,4.07049,1.34846,1.28363,0.0889,77.99,-0.2993,0.0791,0.3784,1110.9484,0.216054,-276.20592,-276.196248,-276.195304,-276.240153,35.464,-2054.557337332,-2068.9291759591,-2081.971323015,-1905.181329918 -gdb_1131,CC(C)CC(C)O,4.32241,1.38154,1.30878,1.3628,71.24,-0.2617,0.0712,0.3329,1057.3976,0.192564,-312.132858,-312.123425,-312.122481,-312.166682,34.288,-1872.377041925,-1885.1211222061,-1896.977277252,-1735.85932143 -gdb_1132,CC(C)OC(C)C,4.06437,1.54353,1.36761,1.0249,71.72,-0.2419,0.0805,0.3224,1021.1314,0.191749,-312.131398,-312.121927,-312.120983,-312.165172,34.217,-1871.460878785,-1884.1811137241,-1896.03726877,-1734.91178284 -gdb_1133,CC(O)CC(C)O,4.54798,1.37242,1.35519,0.5234,64.36,-0.2526,0.0745,0.3271,1009.7692,0.169012,-348.060054,-348.050872,-348.049928,-348.093433,33.159,-1690.35864384,-1701.482495883,-1712.152658919,-1566.67661994 -gdb_1134,CC1(C)CC(=N)O1,5.12285,1.99541,1.88873,3.0346,62.19,-0.257,0.0325,0.2895,753.875,0.13577,-325.793945,-325.786706,-325.785761,-325.824817,27.264,-1511.7871526921,-1521.46459649,-1530.355144002,-1406.5363231401 -gdb_1135,CC1(CC(=O)C1)C,4.92901,1.86219,1.77689,2.9233,64.37,-0.2386,-0.0171,0.2215,792.7756,0.146177,-309.738198,-309.730638,-309.729694,-309.769847,28.491,-1625.409579813,-1635.774773475,-1645.258944501,-1514.2689507871 -gdb_1136,CC1(CC(=O)N1)C,5.16316,1.91285,1.81172,3.9727,61.35,-0.2442,0.04,0.2842,767.4844,0.135678,-325.812885,-325.805432,-325.804488,-325.844193,27.847,-1523.672173152,-1533.2153300241,-1542.106505045,-1418.6949375241 -gdb_1137,CC1(CC(=O)O1)C,5.1632,2.0099,1.89504,4.3041,57.07,-0.2696,0.015,0.2846,734.218,0.123755,-345.698757,-345.691694,-345.69075,-345.729482,26.255,-1464.3267644951,-1473.226097133,-1481.524276149,-1365.7212552531 -gdb_1138,CC1(CC(=O)C1)O,5.15746,1.88265,1.80689,3.2015,57.32,-0.2398,-0.0195,0.2203,748.7937,0.122494,-345.664882,-345.657621,-345.656677,-345.695982,27.38,-1443.06989712,-1451.844982976,-1460.143161992,-1344.699703753 -gdb_1139,CC1(CC(C1)O)C,4.77422,1.7673,1.65623,1.5303,67.01,-0.2539,0.0746,0.3286,850.7327,0.170464,-310.915653,-310.907707,-310.906762,-310.947014,30.604,-1736.4215694941,-1748.3216501701,-1758.991185697,-1611.7292561041 -gdb_1140,CC1(O)CC(O)C1,4.55793,2.06467,1.86807,0.459,60.22,-0.2499,0.0765,0.3264,750.1018,0.146823,-346.843297,-346.835676,-346.834732,-346.87426,29.349,-1554.6842954411,-1565.010583545,-1574.494754571,-1442.857171569 -gdb_1141,CC1CC(C1)(C)C,4.65341,1.75304,1.64537,0.0846,74.65,-0.2778,0.0823,0.36,900.4961,0.19399,-274.991042,-274.982821,-274.981877,-275.022667,31.76,-1920.062078344,-1933.567327042,-1945.423482088,-1782.42048923 -gdb_1142,CC1CC(C)(C)O1,4.6764,1.94559,1.79366,1.5121,67.47,-0.2383,0.0836,0.3219,825.052,0.169811,-310.923406,-310.9153,-310.914355,-310.955303,30.357,-1741.286646771,-1753.0863260071,-1763.755861534,-1616.9306782051 -gdb_1143,CC1CC(C)(O)C1,4.892,1.76411,1.66978,1.3766,67.58,-0.2514,0.0746,0.3259,856.6259,0.170224,-310.919833,-310.911834,-310.910889,-310.951299,30.706,-1739.044557114,-1750.9113798131,-1761.58091534,-1614.4181321691 -gdb_1144,CC1(CN(C1)C)O,5.10299,1.83499,1.73871,1.9153,64.99,-0.2066,0.0692,0.2757,820.2803,0.158373,-326.95054,-326.942603,-326.941659,-326.982019,29.667,-1609.709304633,-1620.725852637,-1630.803019668,-1491.468411272 -gdb_1145,CC1(CC1(C)C)C,3.28838,2.39996,1.82774,0.0814,74.94,-0.2509,0.0809,0.3318,835.5467,0.192548,-274.987245,-274.978314,-274.97737,-275.019388,33.779,-1917.679426671,-1930.7391439791,-1942.595299025,-1780.362887219 -gdb_1146,CC1(C)CC1(C)O,3.37392,2.47593,1.88821,1.2791,67.97,-0.245,0.0744,0.3194,787.4978,0.168889,-310.914919,-310.906297,-310.905353,-310.94668,32.639,-1735.960977888,-1747.43686248,-1758.107025516,-1611.5196680981 -gdb_1147,CC1(C(O1)(C)C)C,3.51238,2.46136,1.81731,1.7675,67.71,-0.2522,0.0838,0.3359,802.5634,0.167838,-310.922181,-310.913076,-310.912132,-310.95539,32.657,-1740.517948246,-1751.690745991,-1762.360909027,-1616.9852714881 -gdb_1148,CC1(O)CC1(C)O,3.47856,2.53836,1.94725,2.4283,60.54,-0.2293,0.0617,0.2909,740.7324,0.14533,-346.842529,-346.834332,-346.833388,-346.873856,31.223,-1554.2023685291,-1564.167211449,-1573.651382475,-1442.603657933 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-gdb_1253,CC(O)COC=N,6.05897,1.28038,1.17601,2.254,59.53,-0.2565,0.0222,0.2787,1011.4441,0.134919,-362.906662,-362.898251,-362.897307,-362.940129,28.918,-1445.842231882,-1454.783607623,-1463.674782644,-1341.963764513 -gdb_1254,CC(O)COC=O,6.60578,1.40165,1.2301,5.3405,55.11,-0.2709,0.0142,0.2851,945.3283,0.122847,-382.810709,-382.802647,-382.801703,-382.843261,27.823,-1397.9017993,-1406.173622938,-1414.471801954,-1300.186725329 -gdb_1255,CC(=O)NC=NC,8.68692,1.1934,1.06309,2.0056,64.97,-0.247,-0.0115,0.2355,1089.4461,0.123635,-341.878745,-341.870435,-341.869491,-341.912175,27.814,-1416.395744548,-1424.511945954,-1432.81012497,-1319.127456985 -gdb_1256,CN=CNC(=O)N,9.18145,1.20891,1.07625,2.7619,61,-0.2419,0.008,0.2498,1050.0042,0.113425,-357.941534,-357.933674,-357.932729,-357.973624,27.42,-1307.192235805,-1314.701636008,-1322.40619151,-1215.460460149 -gdb_1257,CC(=O)OC=NC,8.80026,1.2574,1.11536,0.455,59.47,-0.2618,-0.0183,0.2435,1036.5637,0.110723,-361.750275,-361.742143,-361.741199,-361.783306,26.801,-1348.050601813,-1355.389947077,-1363.095130088,-1257.269502292 -gdb_1258,CN=COC(=O)N,9.24692,1.27872,1.13133,1.7184,55.46,-0.2585,0.0074,0.2659,996.0035,0.100338,-377.816587,-377.80863,-377.807686,-377.849065,26.581,-1241.0578072771,-1247.617786363,-1254.729973369,-1156.307069246 -gdb_1259,NC=[NH+]CC([O-])=O,8.20044,1.2732,1.14203,7.2557,54.97,-0.2409,0.0036,0.2444,966.6252,0.101581,-377.813742,-377.806295,-377.805351,-377.845832,25.786,-1239.272544172,-1246.152552848,-1253.264739854,-1154.278332649 -gdb_1260,CC(C)OC=NC,6.86865,1.18236,1.075,2.9358,69.51,-0.2434,0.0303,0.2738,1145.7729,0.157325,-326.983087,-326.974203,-326.973259,-327.016616,30.805,-1630.132840056,-1640.555137037,-1650.632304068,-1513.178340145 -gdb_1261,CC(=O)C#CCO,7.79011,1.06645,0.9491,4.7432,61.49,-0.2573,-0.0481,0.2092,1157.3028,0.098529,-344.431301,-344.422854,-344.42191,-344.465251,27.325,-1296.8383373051,-1303.092091999,-1310.204279005,-1213.62750636 -gdb_1262,CCC#CC(=O)C,7.25727,1.08525,0.96087,3.5208,68.51,-0.2523,-0.0439,0.2084,1200.2744,0.12236,-308.518276,-308.509654,-308.508709,-308.552603,28.531,-1487.7491654291,-1495.6708390451,-1503.968390552,-1391.659967277 -gdb_1263,CCC#CC(=O)N,7.67229,1.09743,0.97167,3.9461,64.39,-0.2494,-0.015,0.2344,1161.1068,0.111834,-324.588418,-324.579753,-324.578809,-324.623838,28.356,-1383.159730363,-1390.165240839,-1397.87042385,-1294.133773515 -gdb_1264,C(C#CC(=O)N)O,8.30661,1.07623,0.95855,5.3033,57.35,-0.2558,-0.0193,0.2366,1120.1118,0.088062,-360.501085,-360.492639,-360.491695,-360.535345,27.15,-1192.024254017,-1197.389455967,-1203.908646968,-1115.385324829 -gdb_1265,[NH3+]CC#CC([O-])=O,8.07402,1.09087,0.97319,5.3628,56.69,-0.263,-0.0392,0.2238,1111.0895,0.089488,-360.501473,-360.493727,-360.492782,-360.534734,25.671,-1192.267727509,-1198.0721857591,-1204.590749251,-1115.0019168301 -gdb_1266,CC(C)C#CCO,6.34523,1.04933,0.94243,1.2842,70.02,-0.2409,0.0361,0.277,1243.8513,0.145957,-309.688611,-309.679458,-309.678514,-309.724025,31.032,-1594.29329103,-1603.6588628551,-1613.143033881,-1485.515233389 -gdb_1267,CC(O)C#CCO,6.77332,1.0256,0.94819,1.5467,62.29,-0.2595,0.0272,0.2867,1202.0457,0.122717,-345.613895,-345.605137,-345.604193,-345.648135,29.684,-1411.0750957371,-1418.91080062,-1427.208979636,-1314.67528063 -gdb_1268,CCC#CC(C)C,6.00945,1.06449,0.95212,0.088,77.09,-0.2393,0.0609,0.3002,1289.1717,0.169677,-273.773955,-273.764645,-273.7637,-273.809344,32.262,-1784.180651975,-1795.225437884,-1805.894973411,-1662.271968509 -gdb_1269,CCC#CC(C)O,6.50128,1.03506,0.95869,1.8282,69.76,-0.2487,0.0417,0.2904,1252.8656,0.14603,-309.69664,-309.687536,-309.686592,-309.733027,31.088,-1599.331560791,-1608.7278805571,-1618.212051583,-1491.164069407 -gdb_1270,CC(C)N=COC,6.76899,1.13746,1.04786,2.7971,69.8,-0.2473,0.0246,0.2719,1172.7453,0.15739,-326.978724,-326.969665,-326.968721,-327.012811,30.839,-1627.395018289,-1637.707501195,-1647.784668226,-1510.7906684 -gdb_1271,CC(=N)OCCO,5.66482,1.4013,1.20323,1.2514,58.74,-0.2714,0.0271,0.2984,986.6162,0.135552,-362.917261,-362.909041,-362.908097,-362.950291,28.474,-1452.493199773,-1461.554429733,-1470.445604754,-1348.340510971 -gdb_1272,CC(=O)CCCO,7.85219,1.03564,0.93603,3.8961,61.44,-0.2439,-0.0087,0.2352,1207.6711,0.145338,-346.873992,-346.864937,-346.863992,-346.908901,30.163,-1573.945684196,-1583.372124394,-1592.855667911,-1464.594710838 -gdb_1273,CC(=O)NCCO,5.72993,1.35817,1.16425,3.6552,58.98,-0.2385,0.0398,0.2783,1008.3742,0.13552,-362.945811,-362.937134,-362.93619,-362.980361,29.109,-1470.408581723,-1479.18304007,-1488.074215091,-1367.209706601 -gdb_1274,CC(=O)OCCO,5.88314,1.40183,1.20609,1.8227,54.39,-0.273,0.0099,0.2829,969.3956,0.123101,-382.824468,-382.816163,-382.815219,-382.858285,27.705,-1406.5356956311,-1414.655034582,-1422.953213598,-1309.614420545 -gdb_1275,CCCCC(=O)C,7.52764,1.03267,0.93409,2.5767,68.54,-0.2413,-0.0069,0.2344,1271.3575,0.168818,-310.954514,-310.945247,-310.944303,-310.989533,31.44,-1760.8071967431,-1771.87833803,-1782.548501066,-1638.410311275 -gdb_1276,CCCCC(=O)N,7.61584,1.04954,0.95462,3.43,64.98,-0.2427,0.0361,0.2788,1222.1374,0.158721,-327.025329,-327.01624,-327.015295,-327.060099,31.054,-1656.6400752341,-1666.93373287,-1677.010272392,-1540.464313992 -gdb_1277,CCCNC(=O)C,6.85074,1.16697,1.08656,3.4726,65.86,-0.2396,0.0386,0.2781,1137.2336,0.158619,-327.023352,-327.014207,-327.013263,-327.059074,30.683,-1655.399489941,-1665.658007073,-1675.735174104,-1539.821117267 -gdb_1278,CCCNC(=O)N,7.59727,1.13243,1.03762,3.6036,62.09,-0.2422,0.0606,0.3028,1138.7938,0.148453,-343.084333,-343.075705,-343.074761,-343.118303,30.128,-1545.061444926,-1554.7552039581,-1564.239374984,-1434.7610504511 -gdb_1279,CCCOC(=O)C,7.77081,1.15858,1.03409,2.0071,61.83,-0.265,0.02,0.285,1145.5681,0.146096,-346.903261,-346.894413,-346.893469,-346.937865,29.339,-1592.312245117,-1601.868579678,-1611.352750704,-1482.769881514 -gdb_1280,CCCOC(=O)N,8.17317,1.17164,1.04506,2.462,57.94,-0.264,0.0595,0.3235,1106.8366,0.135959,-362.967171,-362.95874,-362.957795,-363.000762,28.9,-1483.8121739631,-1492.740999524,-1501.631547036,-1380.01151771 -gdb_1281,CC[NH2+]CC([O-])=O,6.15033,1.33409,1.23569,5.3151,57.48,-0.248,0.0213,0.2693,983.9296,0.136774,-362.945907,-362.938068,-362.937124,-362.978657,27.354,-1470.468822587,-1479.769133476,-1488.660308497,-1366.140431265 -gdb_1282,CCOCC(=O)C,7.6951,1.16141,1.0356,3.4626,62.56,-0.2438,-0.0092,0.2346,1145.1515,0.144657,-346.865957,-346.856961,-346.856017,-346.900596,29.766,-1568.903649381,-1578.36711261,-1587.851283636,-1459.383248593 -gdb_1283,CCOCC(=O)N,7.81861,1.18276,1.05662,4.1238,58.9,-0.2453,0.0284,0.2737,1099.2691,0.134589,-362.935404,-362.926652,-362.925708,-362.969766,29.358,-1463.8780955601,-1472.605490732,-1481.496665753,-1360.561248746 -gdb_1284,C[NH2+]CCC([O-])=O,6.16631,1.45706,1.25058,6.1962,57.97,-0.2479,0.0284,0.2763,945.5531,0.137311,-362.946707,-362.939101,-362.938157,-362.978786,26.832,-1470.9708297871,-1480.4173502731,-1489.308525294,-1366.2213799261 -gdb_1285,CC(=O)CCOC,8.05978,1.09653,0.98888,1.5782,61.93,-0.2465,-0.0117,0.2348,1175.3083,0.145053,-346.867207,-346.858197,-346.857253,-346.901901,29.661,-1569.6880356311,-1579.142713734,-1588.62688476,-1460.202147838 -gdb_1286,COCCC(=O)N,8.35565,1.1159,1.00354,2.5104,58.21,-0.2476,0.0319,0.2795,1129.7357,0.134737,-362.938449,-362.92947,-362.928526,-362.973821,29.405,-1465.7888604651,-1474.373811094,-1483.264986115,-1363.105797741 -gdb_1287,C(CC(=O)N)CO,7.94292,1.05193,0.95777,4.6,57.85,-0.2448,0.0347,0.2796,1158.8734,0.135165,-362.944759,-362.935797,-362.934853,-362.979581,29.83,-1469.748442255,-1478.344060537,-1487.235235558,-1366.720249581 -gdb_1288,C(CO)NC(=O)N,6.33957,1.33199,1.1392,4.0322,54.97,-0.2398,0.0615,0.3013,993.3409,0.125275,-379.006904,-378.998708,-378.997764,-379.04013,28.576,-1360.140817716,-1368.327927639,-1376.626106655,-1262.488494645 -gdb_1289,C(COC(=O)N)O,6.16306,1.41514,1.23322,2.9228,50.55,-0.271,0.0498,0.3209,931.339,0.11291,-398.888473,-398.880552,-398.879608,-398.921543,27.28,-1298.095237832,-1305.566359986,-1313.271542997,-1207.08258749 -gdb_1290,[NH3+]CCCC([O-])=O,4.78268,1.74591,1.36145,6.8096,57.27,-0.2369,0.0368,0.2737,872.2097,0.137916,-362.952198,-362.944708,-362.943764,-362.984179,26.844,-1474.4164817061,-1483.9357932361,-1492.826968257,-1369.6055359631 -gdb_1291,CC(C)CCCO,6.28879,0.99301,0.90285,1.299,71.46,-0.2615,0.0807,0.3422,1317.5841,0.193012,-312.126356,-312.116803,-312.115859,-312.160781,33.643,-1868.296978407,-1880.9657576081,-1892.821912654,-1732.156390821 -gdb_1292,CC(C)OCCO,5.06464,1.37057,1.14452,2.3094,64.84,-0.2571,0.0766,0.3337,1066.9097,0.169552,-348.051405,-348.042453,-348.041508,-348.085275,31.621,-1684.931318499,-1696.1994976121,-1706.869033139,-1561.5574015181 -gdb_1293,CC(O)CCCO,6.89189,1.00495,0.92217,1.7364,64.63,-0.2581,0.0724,0.3304,1259.7952,0.169494,-348.052763,-348.043488,-348.042544,-348.086794,32.445,-1685.7834757211,-1696.848969427,-1707.519132463,-1562.510587689 -gdb_1294,CCCCC(C)C,6.08497,0.99017,0.90107,0.0577,78.7,-0.2997,0.0862,0.3858,1383.4554,0.216412,-276.206257,-276.196497,-276.195553,-276.240836,34.915,-2054.768807865,-2069.0854257001,-2082.127572756,-1905.609918565 -gdb_1295,CCCCC(C)O,6.54138,1.00069,0.91782,1.4237,71.61,-0.261,0.0739,0.3349,1326.5598,0.192944,-312.133063,-312.123614,-312.12267,-312.167188,33.692,-1872.50568127,-1885.239721407,-1897.095876453,-1736.1768409841 -gdb_1296,CCCOC(C)C,6.28174,1.09275,0.98845,0.9066,72.3,-0.2456,0.088,0.3336,1264.1147,0.192289,-312.128001,-312.118424,-312.11748,-312.162713,33.453,-1869.329230712,-1881.982949697,-1893.839104743,-1733.368738209 -gdb_1297,CCOCC(C)C,6.23606,1.12984,1.01529,0.8536,72.37,-0.2489,0.088,0.337,1232.7486,0.192456,-312.126544,-312.117027,-312.116082,-312.160843,33.273,-1868.414950099,-1881.106319624,-1892.961847161,-1732.195296379 -gdb_1298,CCOCC(C)O,5.02395,1.27143,1.24031,2.2405,64.82,-0.2572,0.0792,0.3364,1070.8534,0.169559,-348.053064,-348.044051,-348.043107,-348.086845,31.636,-1685.9723559301,-1697.202256994,-1707.87242003,-1562.542590648 -gdb_1299,CC(C)CCOC,6.41007,1.04951,0.95047,1.0262,72.19,-0.2495,0.0835,0.333,1286.4754,0.19265,-312.119017,-312.109494,-312.10855,-312.153443,33.135,-1863.691689856,-1876.379294327,-1888.235449373,-1727.551729779 -gdb_1300,COCCC(C)O,6.92163,1.06106,0.96842,0.4474,65.05,-0.2482,0.0717,0.3199,1230.4102,0.169192,-348.045948,-348.036728,-348.035784,-348.079973,31.914,-1681.5070018861,-1692.607008587,-1703.277171623,-1558.2303488 -gdb_1301,CC1(CCC1=O)C,3.24496,2.59114,2.1458,2.6086,64.27,-0.2338,-0.0164,0.2174,729.1336,0.146469,-309.738513,-309.730687,-309.729743,-309.770655,28.48,-1625.607245148,-1635.805521416,-1645.289692442,-1514.775978059 -gdb_1302,CC1(CNC1=O)C,3.41126,2.58978,2.19606,3.4842,61.14,-0.2417,0.0406,0.2823,703.5296,0.136142,-325.809179,-325.80157,-325.800626,-325.840507,27.589,-1521.346624798,-1530.7918902661,-1539.683065287,-1416.3819393501 -gdb_1303,CC1(C)COC1=N,3.46915,2.57533,2.20806,2.4567,61.5,-0.2609,0.0323,0.2932,703.5227,0.136267,-325.785262,-325.777909,-325.776964,-325.816273,27.018,-1506.338492045,-1515.9443998171,-1524.834947329,-1401.1748862441 -gdb_1304,CC1(COC1=O)C,3.50696,2.57633,2.22623,3.9969,56.57,-0.2679,0.0137,0.2816,686.7649,0.124338,-345.689766,-345.682556,-345.681612,-345.720707,25.972,-1458.6848310761,-1467.491919891,-1475.790098907,-1360.214863778 -gdb_1305,CC1(C(=O)CN1)C,3.34258,2.61605,2.18632,2.4752,60.92,-0.2387,-0.0216,0.2172,706.0824,0.135221,-325.778234,-325.770634,-325.76969,-325.809559,27.754,-1501.928358793,-1511.379271842,-1520.270446863,-1396.961790818 -gdb_1306,CC1(C(=O)CO1)C,3.41936,2.61726,2.22186,1.0703,57.48,-0.2523,-0.0288,0.2235,688.4755,0.122413,-345.661057,-345.653514,-345.65257,-345.692435,26.937,-1440.6696751951,-1449.267803513,-1457.565982529,-1342.47392933 -gdb_1307,CC1(N)COC1=O,3.56803,2.63832,2.25229,4.1989,53.12,-0.2585,0.0086,0.2671,662.6069,0.113257,-361.731914,-361.724741,-361.723797,-361.762913,25.64,-1336.528909064,-1344.470035459,-1352.17521847,-1244.472711255 -gdb_1308,CC1(O)CCC1=O,3.39434,2.71916,2.16812,2.0822,57.22,-0.2472,-0.0286,0.2186,682.4644,0.122791,-345.663386,-345.655772,-345.654828,-345.695098,27.353,-1442.131143656,-1450.684718835,-1458.982897851,-1344.144985797 -gdb_1309,CC1(O)CNC1=O,3.5428,2.65711,2.21803,2.5062,54.09,-0.2424,0.026,0.2684,663.4271,0.112415,-361.733362,-361.725984,-361.72504,-361.764477,26.451,-1337.437542096,-1345.250029146,-1352.955212157,-1245.454135331 -gdb_1310,CC1(O)COC1=N,3.59559,2.64855,2.23228,1.4261,54.49,-0.2678,0.0185,0.2864,663.043,0.112382,-361.709679,-361.702484,-361.70154,-361.740635,25.984,-1322.576246449,-1330.503567646,-1338.208750657,-1230.493065753 -gdb_1311,CC1(O)COC1=O,3.65301,2.62796,2.2389,3.314,49.68,-0.2625,0.0008,0.2634,648.3864,0.100436,-381.612501,-381.605481,-381.604536,-381.643329,24.923,-1273.8671153421,-1281.01569787,-1288.127257367,-1188.441177627 -gdb_1312,CC1(C)CCC1O,3.16662,2.52504,2.07045,1.2635,67.09,-0.2523,0.0773,0.3296,763.2153,0.170361,-310.915408,-310.907317,-310.906373,-310.946841,30.74,-1736.2678297891,-1748.07692166,-1758.747084696,-1611.6206970471 -gdb_1313,CC1(C)OCC1O,3.37636,2.56399,2.12543,2.2041,60.07,-0.2415,0.065,0.3065,721.569,0.146152,-346.840635,-346.832595,-346.831651,-346.87248,29.266,-1553.0138664831,-1563.0772283161,-1572.561399342,-1441.740205549 -gdb_1314,CC1(O)CCC1O,3.23345,2.60446,2.10715,1.0048,60.09,-0.2515,0.0751,0.3266,720.2405,0.146617,-346.844016,-346.836105,-346.835161,-346.875318,29.716,-1555.1354744121,-1565.279784906,-1574.763955932,-1443.521076091 -gdb_1315,CC1CCC1(C)C,3.09416,2.42914,2.00669,0.0751,74.1,-0.2775,0.0802,0.3577,813.6898,0.194083,-274.989422,-274.981221,-274.980277,-275.020859,31.786,-1919.045513764,-1932.563312642,-1944.419467688,-1781.285952958 -gdb_1316,CC1CCC1(C)O,3.15426,2.51068,2.04398,1.2493,67.11,-0.2513,0.076,0.3273,769.6888,0.170399,-310.918831,-310.910861,-310.909916,-310.95008,30.701,-1738.4157930961,-1750.3008135561,-1760.970349083,-1613.6531986981 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-gdb_1549,COCC(C)C#N,5.65588,1.37448,1.1651,3.797,62.02,-0.2737,0.036,0.3096,1004.2344,0.135337,-325.785476,-325.777074,-325.77613,-325.818433,28.484,-1506.4727789711,-1515.420429802,-1524.311604823,-1402.530305684 -gdb_1550,COCC(N)C#N,4.02389,1.71718,1.27815,3.3999,58.33,-0.2689,0.0263,0.2952,925.5466,0.124531,-341.825957,-341.817654,-341.816709,-341.85896,27.997,-1383.2707994561,-1391.391393425,-1399.688944932,-1285.73456555 -gdb_1551,COCC(O)C#C,4.02162,1.68703,1.26032,1.8302,59.54,-0.2598,0.0296,0.2894,936.8375,0.121879,-345.596027,-345.587465,-345.58652,-345.629143,29.347,-1399.862764925,-1407.821461572,-1416.119013079,-1302.757629702 -gdb_1552,COCC(O)C#N,4.07281,1.71553,1.28068,3.945,54.67,-0.2769,0.0082,0.2851,907.1759,0.111602,-361.702143,-361.693965,-361.693021,-361.735066,27.285,-1317.847338625,-1325.157818475,-1332.863001486,-1226.998468132 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-gdb_1589,C(=O)C(=O)C(=O)N,5.41748,1.98109,1.45062,3.4036,44.64,-0.2482,-0.1217,0.1265,744.7672,0.064746,-396.486691,-396.479503,-396.478559,-396.518789,23.759,-1046.658656622,-1051.035531897,-1056.368730888,-981.777991076 -gdb_1590,CC(=O)C(O)C#C,3.61348,2.32895,1.60109,2.9118,55.81,-0.2622,-0.0365,0.2257,762.1666,0.098122,-344.43314,-344.425204,-344.42426,-344.465792,27.568,-1297.992326356,-1304.566738149,-1311.678925155,-1213.966988729 -gdb_1591,CC(=O)C(O)C#N,3.64822,2.36884,1.60777,3.6266,51.03,-0.2951,-0.0576,0.2375,739.2555,0.087694,-360.538112,-360.530553,-360.529608,-360.570354,25.565,-1215.2590297601,-1221.180832193,-1227.699395685,-1137.35378741 -gdb_1592,CC(C#C)C(C)=O,3.53406,2.29991,1.52019,2.152,62.92,-0.2436,-0.0181,0.2255,812.1279,0.121273,-308.509454,-308.500986,-308.500042,-308.542719,29.461,-1482.213281031,-1490.2315910331,-1498.529770049,-1385.457668321 -gdb_1593,CC(C#C)C(N)=O,4.02057,2.2378,1.51834,3.0247,59.59,-0.244,0.0284,0.2724,783.103,0.111508,-324.583096,-324.575038,-324.574094,-324.615648,28.782,-1379.8201274651,-1387.2065359041,-1394.911718915,-1288.9944748051 -gdb_1594,CC(C#N)C(C)=O,3.58259,2.33985,1.52089,2.3072,58.06,-0.2691,-0.0369,0.2322,788.893,0.110987,-324.616647,-324.608557,-324.607613,-324.64962,27.378,-1400.873681924,-1408.240010075,-1415.945193086,-1310.3122105531 -gdb_1595,CC(C#N)C(N)=O,3.98767,2.30141,1.53883,0.7632,54.66,-0.2683,0.009,0.2773,756.8913,0.101264,-340.690205,-340.682538,-340.681594,-340.722425,26.68,-1298.427817602,-1305.1704018071,-1312.282588813,-1213.771205921 -gdb_1596,NC(=N)C(O)C#N,3.94373,2.07761,1.79794,3.8445,52.13,-0.2724,-0.019,0.2534,721.9676,0.090046,-356.698773,-356.691376,-356.690432,-356.730362,26.03,-1155.20014337,-1161.222974752,-1167.742165753,-1076.524947477 -gdb_1597,NC(=O)C(O)C#C,3.98481,2.34624,1.57705,4.0183,52.23,-0.2601,0.0068,0.2669,735.0894,0.088374,-360.505528,-360.498134,-360.49719,-360.53703,26.775,-1194.812276504,-1200.837617922,-1207.356808923,-1116.442677494 -gdb_1598,NC(=O)C(O)C#N,3.95901,2.39207,1.60384,3.8481,47.5,-0.2923,-0.0144,0.2779,710.191,0.077855,-376.610619,-376.603529,-376.602585,-376.642033,24.842,-1112.153653479,-1117.48057738,-1123.406772376,-1040.106207644 -gdb_1599,NC(C#C)C(N)=O,3.97842,2.31601,1.53133,3.4126,55.87,-0.2409,0.0186,0.2595,758.8159,0.100878,-340.624424,-340.616608,-340.615664,-340.656319,28.107,-1257.149648073,-1263.798733437,-1270.910920443,-1172.289095967 -gdb_1600,[NH3+]C(C#C)C([O-])=O,4.1432,2.24218,1.53787,4.9929,52.08,-0.2585,0.0077,0.2663,747.7608,0.089346,-360.503506,-360.496335,-360.495391,-360.534917,25.588,-1193.5434533061,-1199.7087292311,-1206.227920232,-1115.1167509771 -gdb_1601,NC(C#N)C(N)=O,3.97309,2.36945,1.54966,2.2356,51.07,-0.2641,-0.0015,0.2626,733.738,0.090402,-356.730212,-356.722687,-356.721743,-356.762044,26.165,-1174.928398821,-1180.870909051,-1187.390100052,-1096.405687615 -gdb_1602,CC(C)C(=O)C#C,4.25383,1.97631,1.5017,2.7723,63.92,-0.2606,-0.056,0.2046,831.5516,0.121904,-308.505543,-308.497255,-308.496311,-308.538162,29.051,-1479.759093332,-1487.890354954,-1496.18853397,-1382.598109808 -gdb_1603,CC(C)C(=O)C#N,4.25463,2.00734,1.50605,3.6223,58.71,-0.2927,-0.0847,0.208,808.909,0.111296,-324.606491,-324.598498,-324.597553,-324.638932,27.267,-1394.50070052,-1401.9278970441,-1409.632452546,-1303.6053943611 -gdb_1604,CC(O)C(=O)C#C,4.39295,2.05821,1.5127,3.1403,57.48,-0.2721,-0.073,0.1991,781.4962,0.09863,-344.433172,-344.425428,-344.424484,-344.465061,27.32,-1298.0124066441,-1304.707300165,-1311.819487171,-1213.50827965 -gdb_1605,CC(O)C(=O)C#N,4.39025,2.08156,1.5197,1.6656,52.44,-0.2949,-0.1024,0.1925,759.8649,0.087782,-360.531172,-360.523616,-360.522672,-360.563033,25.743,-1210.9041173001,-1216.82780226,-1223.346993261,-1132.759794021 -gdb_1606,CN(C)C(=N)C#N,4.35423,2.2359,1.5108,3.2371,62.31,-0.2403,-0.0406,0.1997,783.7709,0.113008,-320.767064,-320.759035,-320.758091,-320.799533,26.943,-1334.386593338,-1341.790572029,-1349.49575504,-1243.148667265 -gdb_1607,CN(C)C(=O)C#C,4.41507,2.20494,1.49827,3.6272,62.94,-0.2452,-0.0243,0.221,793.6405,0.111252,-324.565412,-324.557264,-324.55632,-324.597719,27.873,-1368.723258309,-1376.053190938,-1383.758373949,-1277.743865944 -gdb_1608,CN(C)C(=O)C#N,4.39622,2.2446,1.51429,5.0952,57.54,-0.2706,-0.0495,0.2211,769.1661,0.100841,-340.668108,-340.660282,-340.659338,-340.700238,25.995,-1284.561751229,-1291.204561503,-1298.316748509,-1199.848663738 -gdb_1609,CC(C)C(=O)C=O,3.70769,2.11191,1.59957,1.1384,57.91,-0.2489,-0.0945,0.1544,804.408,0.122012,-345.680996,-345.672767,-345.671823,-345.713823,28.006,-1453.181577146,-1461.3492342901,-1469.647413306,-1355.895091822 -gdb_1610,CC(O)C(=O)C=O,3.86878,2.22582,1.58242,0.9633,51.49,-0.2681,-0.1102,0.1579,756.6399,0.098581,-381.606362,-381.598596,-381.597651,-381.638553,26.482,-1270.014837591,-1276.695298405,-1283.806857902,-1185.444194643 -gdb_1611,CN(C)C(=N)C=O,4.81982,1.94966,1.44909,3.5222,61.23,-0.2335,-0.0683,0.1652,826.9346,0.123837,-341.835805,-341.827772,-341.826828,-341.868118,27.441,-1389.450508088,-1397.740529487,-1406.038708503,-1291.481292972 -gdb_1612,CN(C)C(=O)C=O,3.92544,2.37994,1.50974,2.6207,56.89,-0.2511,-0.0741,0.177,780.1238,0.111467,-361.740208,-361.732024,-361.73108,-361.773557,26.746,-1341.73346871,-1349.040183506,-1356.745366517,-1251.151917051 -gdb_1613,CC(C#N)N(C)C,3.94854,1.91568,1.64767,4.1669,64.73,-0.2273,0.029,0.2563,833.0949,0.147068,-305.897998,-305.889567,-305.888623,-305.930279,29.885,-1564.810408174,-1574.628413988,-1584.112585014,-1453.70617467 -gdb_1614,CC(C)C(C)C#C,3.57995,2.03672,1.38685,0.6217,73.1,-0.2582,0.0567,0.3149,918.1293,0.168953,-273.762938,-273.754018,-273.753074,-273.79562,32.932,-1777.267385322,-1788.556899741,-1799.227062777,-1653.660034993 -gdb_1615,CC(C)C(C)C#N,3.57748,2.07344,1.40126,3.9675,67.88,-0.3121,0.0376,0.3497,892.0654,0.15875,-289.87247,-289.863888,-289.862944,-289.90505,30.839,-1697.3955297661,-1708.007961974,-1718.085129005,-1580.1015474861 -gdb_1616,CC(C)C(N)C#N,3.94656,1.83105,1.59806,2.8133,64.35,-0.2685,0.0274,0.296,848.8007,0.148083,-305.91553,-305.907073,-305.906129,-305.94784,30.342,-1575.811895962,-1585.6135865421,-1595.097757568,-1464.725860219 -gdb_1617,CC(C)C(O)C#C,4.03849,1.83698,1.5938,1.3225,65.73,-0.2636,0.0312,0.2948,851.9154,0.145386,-309.686862,-309.678138,-309.677194,-309.719333,31.694,-1593.1957777891,-1602.830550975,-1612.314722001,-1482.5709611611 -gdb_1618,CC(C)C(O)C#N,3.72572,2.0929,1.42755,3.3111,60.92,-0.2987,0.0118,0.3105,848.3348,0.13506,-325.793904,-325.785563,-325.784619,-325.826204,29.663,-1511.761424823,-1520.7473537031,-1529.638528724,-1407.4066781231 -gdb_1619,CC(N)C(N)C#N,3.66299,2.13966,1.43516,4.0257,60.87,-0.2381,0.0205,0.2587,839.9784,0.136902,-321.958301,-321.949936,-321.948992,-321.990593,30.065,-1454.046912057,-1463.017153212,-1471.908328233,-1349.326955119 -gdb_1620,CC(O)C(C)C#C,3.03357,2.26902,1.76361,1.2181,65.63,-0.2598,0.0452,0.305,813.0934,0.14558,-309.692389,-309.683807,-309.682863,-309.724651,31.506,-1596.664020032,-1606.387899496,-1615.872070522,-1485.908054023 -gdb_1621,CC(O)C(C)C#N,3.05932,2.30622,1.77809,3.0848,60.54,-0.2839,0.028,0.3119,790.0257,0.135329,-325.80068,-325.792432,-325.791488,-325.832828,29.453,-1516.013425807,-1525.057713024,-1533.948888045,-1411.563297739 -gdb_1622,CC(O)C(N)C#N,3.83134,2.09958,1.4405,3.9686,57.69,-0.2705,0.0278,0.2983,825.7495,0.124257,-341.839596,-341.831335,-341.83039,-341.871873,29.255,-1391.829394707,-1399.976344054,-1408.273895561,-1293.837589267 -gdb_1623,CC(O)C(O)C#C,3.87468,2.07872,1.43592,0.1804,59.02,-0.253,0.0305,0.2834,831.6567,0.121518,-345.610574,-345.601986,-345.601042,-345.643073,30.699,-1408.991138348,-1416.933519761,-1425.231698777,-1311.498830072 -gdb_1624,CC(O)C(O)C#N,3.8867,2.10964,1.45031,3.9552,54.07,-0.2801,0.0095,0.2896,806.9968,0.111283,-361.716705,-361.708538,-361.707594,-361.748927,28.583,-1326.985124683,-1334.302507132,-1342.007690143,-1235.696370381 -gdb_1625,CC(C)C(C)C=O,3.51112,1.96377,1.36639,2.7421,68.05,-0.2444,-0.0176,0.2268,924.3641,0.168626,-310.940657,-310.931602,-310.930658,-310.974334,31.889,-1752.11180453,-1763.315977725,-1773.986140761,-1628.872801984 -gdb_1626,CC(C)C(O)C=O,4.17995,1.883,1.39482,2.2998,61.24,-0.2706,-0.0384,0.2321,879.1915,0.145817,-346.869712,-346.861372,-346.860428,-346.902289,29.878,-1571.259945676,-1581.1350548091,-1590.619225835,-1460.44562133 -gdb_1627,CC(C)N(C)C=O,4.36429,1.60886,1.59531,3.9248,65.66,-0.2388,0.0343,0.2731,890.2583,0.158641,-327.010026,-327.001322,-327.000378,-327.043349,30.429,-1647.037305007,-1657.572553608,-1667.649720639,-1529.953538242 -gdb_1628,CC(O)C(C)C=O,3.61348,1.99434,1.40803,3.0994,60.93,-0.2447,-0.0154,0.2293,877.0456,0.145215,-346.867382,-346.858616,-346.857672,-346.900579,30.661,-1569.7978497061,-1579.405640005,-1588.889811031,-1459.37258094 -gdb_1629,CC(O)C(O)C=O,4.36243,1.90799,1.41825,2.3282,54.12,-0.2626,-0.0368,0.2258,832.8745,0.122273,-382.796989,-382.788932,-382.787988,-382.82913,28.668,-1389.29237582,-1397.567337003,-1405.865516019,-1291.31939565 -gdb_1630,CC(=O)C(O)C=O,3.97664,2.10656,1.612,4.2076,52.33,-0.2586,-0.0534,0.2051,762.5851,0.097911,-381.61055,-381.602683,-381.601739,-381.643512,26.399,-1272.642845283,-1279.259927688,-1286.372114694,-1188.556011774 -gdb_1631,CC(C=O)C(C)=O,3.12636,2.46794,1.60119,1.7101,58.66,-0.253,-0.0517,0.2013,792.2381,0.121356,-345.688916,-345.680523,-345.679579,-345.722027,28.277,-1458.1514484261,-1466.216194094,-1474.51437311,-1361.0431756581 -gdb_1632,CC(C=O)C(N)=O,3.41283,2.58718,1.56802,1.6866,54.83,-0.2536,-0.0463,0.2073,760.1412,0.111802,-361.763293,-361.755537,-361.754593,-361.795495,27.118,-1356.219513975,-1363.794802623,-1371.499985634,-1264.918209493 -gdb_1633,CC(=O)N(C)C=N,4.74639,2.05878,1.46222,2.0631,61.15,-0.2483,-0.0133,0.235,814.9669,0.124416,-341.874216,-341.866219,-341.865275,-341.906845,27.389,-1413.553756287,-1421.86636801,-1430.164547026,-1315.782834015 -gdb_1634,CN(C=N)C(=O)N,4.88129,2.10602,1.48729,2.8892,57.44,-0.2439,0.0078,0.2517,782.3894,0.114323,-357.939331,-357.931785,-357.930841,-357.970874,26.843,-1305.809833478,-1313.516271507,-1321.221454518,-1213.734810399 -gdb_1635,CC(=N)N(C)C=O,4.48245,2.11164,1.46153,3.2383,61.51,-0.2535,-0.0175,0.2361,809.9073,0.125008,-341.871347,-341.863669,-341.862724,-341.903098,27.068,-1411.753432966,-1420.26622006,-1428.563771567,-1313.431557792 -gdb_1636,CC(=O)N(C)C=O,4.5257,2.11122,1.46598,1.778,56.45,-0.2668,-0.0332,0.2336,793.089,0.112126,-361.772743,-361.76496,-361.764015,-361.804833,26.496,-1362.149474025,-1369.70781993,-1377.412375432,-1270.777888535 -gdb_1637,CN(C=O)C(=N)N,4.67789,2.1175,1.49974,3.9929,57.6,-0.2462,-0.0082,0.238,778.9852,0.114043,-357.927353,-357.919782,-357.918838,-357.959056,26.806,-1298.293530676,-1305.98428098,-1313.689463991,-1206.318909037 -gdb_1638,CN(C=O)C(=O)N,4.92384,2.10431,1.4899,4.7493,52.29,-0.2583,-0.0085,0.2498,763.4856,0.101719,-377.837977,-377.830535,-377.829591,-377.869484,26.026,-1254.4802247871,-1261.363371008,-1268.475558014,-1169.120175517 -gdb_1639,NC(=O)C(O)C=O,4.44417,2.08939,1.63351,1.8522,47.74,-0.2551,-0.0474,0.2077,727.7918,0.088835,-397.692021,-397.684852,-397.683908,-397.723425,25.313,-1175.162459678,-1181.328363112,-1187.847554113,-1096.475341114 -gdb_1640,CC(=O)C(=NC)N,4.64127,1.99998,1.42407,1.9489,61.09,-0.2402,-0.0492,0.191,841.3689,0.123055,-341.865856,-341.857456,-341.856512,-341.898618,29.068,-1408.307781047,-1416.367506643,-1424.665685659,-1310.620317472 -gdb_1641,CN=C(C(=O)N)N,4.95658,2.02275,1.45089,1.7515,56.91,-0.2363,-0.0194,0.2169,807.0653,0.113148,-357.942023,-357.93399,-357.933046,-357.974006,28.436,-1307.499087706,-1314.899928852,-1322.605111863,-1215.700168587 -gdb_1642,C[NH+]=C(N)C([O-])=O,4.97294,2.02486,1.45221,8.8749,52.78,-0.2307,-0.0335,0.1972,791.4402,0.101413,-377.816466,-377.808827,-377.807883,-377.84901,25.863,-1240.981878688,-1247.741405636,-1254.853592642,-1156.272556251 -gdb_1643,CC(=O)C(=O)CO,5.27825,1.80477,1.36742,2.0674,51.44,-0.2585,-0.0974,0.1612,832.1298,0.098264,-381.616883,-381.60888,-381.607936,-381.649846,26.714,-1276.61685978,-1283.148600961,-1290.260787967,-1192.53065378 -gdb_1644,CCC(=O)C(=O)C,5.10911,1.76774,1.34556,0.1453,57.93,-0.2389,-0.0809,0.158,890.3706,0.121452,-345.695868,-345.687346,-345.686402,-345.729675,28.418,-1462.5138909941,-1470.497688001,-1478.795867017,-1365.84236449 -gdb_1645,CCC(=O)C(=N)N,5.14214,1.83219,1.37519,1.8503,59.4,-0.2473,-0.0499,0.1974,865.4784,0.124026,-341.869909,-341.861822,-341.860877,-341.902543,28.553,-1410.8510750241,-1419.1072109371,-1427.404762444,-1313.083290297 -gdb_1646,CCC(=O)C(=O)N,5.21252,1.82494,1.37423,1.165,54.38,-0.2399,-0.0611,0.1788,850.4674,0.111761,-361.77204,-361.764019,-361.763075,-361.804796,27.651,-1361.7083351981,-1369.117333961,-1376.822516972,-1270.754670702 -gdb_1647,CC(=O)C(=N)NC,5.06989,1.88432,1.39759,0.6274,60.01,-0.2269,-0.0558,0.1711,857.6672,0.123611,-341.863083,-341.854591,-341.853647,-341.896885,28.573,-1406.56769859,-1414.569693358,-1422.867872374,-1309.532844375 -gdb_1648,CNC(=[NH2+])C([O-])=O,4.97341,2.02545,1.45255,8.8758,52.77,-0.2307,-0.0336,0.1971,791.2849,0.101417,-377.816463,-377.808824,-377.80788,-377.849019,25.86,-1240.979996161,-1247.7395231091,-1254.851710115,-1156.278203832 -gdb_1649,CC(=O)C(=O)NC,5.11237,1.89815,1.40836,1.2761,55.88,-0.2399,-0.0604,0.1795,841.0664,0.111623,-361.76802,-361.75979,-361.758846,-361.801165,27.253,-1359.185749018,-1366.4635984,-1374.168781411,-1268.476185523 -gdb_1650,CNC(=O)C(=O)N,5.18576,1.97257,1.44201,0.2161,52.22,-0.2405,-0.0288,0.2117,800.6407,0.102097,-377.845502,-377.837829,-377.836885,-377.877565,26.323,-1259.202230012,-1265.940421654,-1273.05260866,-1174.191075746 -gdb_1651,CC(=O)C(=O)OC,5.31175,1.93922,1.44607,1.3223,51.5,-0.2525,-0.0704,0.182,812.0644,0.098825,-381.634033,-381.62598,-381.625036,-381.66722,26.209,-1287.37863913,-1293.8790048611,-1300.991191867,-1203.432995146 -gdb_1652,COC(=O)C(=N)N,5.36086,2.011,1.47937,1.4007,52.91,-0.2465,-0.0348,0.2117,788.6957,0.101296,-377.805829,-377.798194,-377.79725,-377.837816,26.354,-1234.3070654551,-1241.069102439,-1248.181289445,-1149.248220505 -gdb_1653,COC(=O)C(=O)N,5.44603,2.00059,1.47674,1.9931,47.89,-0.251,-0.0451,0.2059,774.4123,0.089078,-397.709232,-397.701624,-397.70068,-397.741402,25.503,-1185.9625170771,-1191.85294406,-1198.372135061,-1107.756070407 -gdb_1654,C(C(=O)C(=N)N)O,5.24329,1.86723,1.39002,2.3341,52.59,-0.2492,-0.0519,0.1973,813.3809,0.100397,-377.78436,-377.776505,-377.77556,-377.8165,27.371,-1220.835074734,-1227.459059738,-1234.570619235,-1135.872238661 -gdb_1655,C(C(=O)C(=O)N)O,5.31042,1.86131,1.39001,0.7074,47.74,-0.2429,-0.0637,0.1792,798.013,0.088215,-397.686127,-397.678406,-397.677462,-397.718256,26.369,-1171.463921632,-1177.283440098,-1183.802631099,-1093.231747093 -gdb_1656,CC(C)C(=O)CO,4.74889,1.54501,1.4705,2.928,60.84,-0.2628,-0.0244,0.2384,911.7875,0.145893,-346.87843,-346.869837,-346.868893,-346.912513,30.021,-1576.730569138,-1586.4469184941,-1595.93108952,-1466.861273346 -gdb_1657,CC(O)C(=O)CO,4.84899,1.73711,1.36438,1.731,53.94,-0.2754,-0.0401,0.2353,864.0085,0.122466,-382.804482,-382.796345,-382.795401,-382.83716,28.54,-1393.9943007571,-1402.21906122,-1410.517240236,-1296.35829292 -gdb_1658,CCC(=O)C(C)C,4.59986,1.56233,1.41241,2.4591,67.7,-0.2378,-0.0066,0.2313,970.1419,0.168905,-310.954565,-310.945391,-310.944447,-310.988708,31.937,-1760.839199702,-1771.968699326,-1782.638862362,-1637.89261635 -gdb_1659,CCC(=O)C(C)O,4.70923,1.7022,1.34704,2.8996,60.84,-0.2611,-0.0237,0.2374,921.8894,0.145785,-346.883127,-346.874562,-346.873618,-346.916362,30.113,-1579.677978911,-1589.4118985191,-1598.896069545,-1469.276555487 -gdb_1660,CCC(=O)N(C)C,4.71048,1.80699,1.34978,3.3917,66.18,-0.2336,0.0364,0.27,929.034,0.158348,-327.012568,-327.003498,-327.002554,-327.046659,30.697,-1648.632432885,-1658.938013192,-1669.015180223,-1532.030593032 -gdb_1661,CN(C)C(=O)CO,4.84878,1.85396,1.3759,4.4338,58.89,-0.2478,0.0219,0.2698,868.5575,0.13534,-362.937857,-362.929354,-362.92841,-362.97126,28.767,-1465.417375137,-1474.30102005,-1483.192195071,-1361.498747192 -gdb_1662,CC(C)C(=O)NC,4.70524,1.55728,1.52862,3.3594,65.47,-0.24,0.0387,0.2787,927.9197,0.158634,-327.02168,-327.012595,-327.011651,-327.056105,31.157,-1654.350294893,-1664.646462565,-1674.723629596,-1537.958043046 -gdb_1663,CNC(=O)C(C)O,4.79153,1.77337,1.42129,4.1609,58.16,-0.2547,0.0223,0.277,875.3358,0.135383,-362.950092,-362.941543,-362.940598,-362.983502,29.409,-1473.094947752,-1481.949727251,-1490.840274763,-1369.18071237 -gdb_1664,CNC(=O)N(C)C,4.74331,1.9274,1.41321,3.6703,62.8,-0.2259,0.066,0.2918,880.8701,0.147439,-343.068226,-343.059148,-343.058203,-343.101984,30.213,-1534.954157463,-1544.365537445,-1553.849080962,-1424.52073108 -gdb_1665,CC(C)C(=O)OC,4.7065,1.78562,1.47366,1.6828,60.96,-0.2647,0.0176,0.2823,886.71,0.14624,-346.89917,-346.890403,-346.889459,-346.932979,29.771,-1589.7451057981,-1599.352268588,-1608.836439614,-1479.70387254 -gdb_1666,COC(=O)C(C)N,4.81876,1.79181,1.50749,2.0557,57.51,-0.2358,0.0132,0.2491,856.831,0.135627,-362.941781,-362.933249,-362.932304,-362.974805,29.208,-1467.879720453,-1476.745167605,-1485.635715117,-1363.723266597 -gdb_1667,COC(=O)C(C)O,4.85359,1.86769,1.46739,2.7792,54.05,-0.2666,0.0029,0.2695,837.2155,0.122938,-382.825717,-382.817421,-382.816477,-382.858645,28.236,-1407.319454372,-1415.444440904,-1423.74261992,-1309.8403237851 -gdb_1668,CN(C)C(=O)OC,4.84841,2.00485,1.45733,2.2499,59.15,-0.2359,0.0636,0.2995,847.0436,0.13503,-362.951503,-362.942526,-362.941582,-362.986677,28.805,-1473.9803629511,-1482.566568598,-1491.457743619,-1371.173053445 -gdb_1669,CC(=O)C(O)CO,4.42613,1.83126,1.41125,2.2935,54.01,-0.2599,-0.0346,0.2253,844.6821,0.122808,-382.805933,-382.797832,-382.796887,-382.838635,28.305,-1394.904816316,-1403.152167103,-1411.44971861,-1297.283868695 -gdb_1670,CC(C[NH3+])C([O-])=O,4.30196,1.82583,1.35083,14.6499,63.56,-0.1706,-0.0323,0.1383,873.4033,0.135678,-362.87621,-362.867766,-362.866822,-362.909906,29.041,-1426.7333278141,-1435.6539957581,-1444.545170779,-1322.998560006 -gdb_1671,CC(CO)C(C)=O,4.40787,1.6484,1.41801,1.3506,60.59,-0.241,-0.0106,0.2304,904.0776,0.145414,-346.874234,-346.865253,-346.864308,-346.90804,30.722,-1574.097541374,-1583.570417238,-1593.053960755,-1464.0544255891 -gdb_1672,CC(CO)C(N)=O,4.44042,1.61962,1.51846,2.3876,57.15,-0.2424,0.0332,0.2756,864.1732,0.135126,-362.946498,-362.937565,-362.936621,-362.98071,30.391,-1470.8396804061,-1479.453496449,-1488.34467147,-1367.428707242 -gdb_1673,CCC(C)C(C)=O,4.2449,1.58744,1.42574,2.5242,67.72,-0.2375,-0.0074,0.23,960.7105,0.16883,-310.952127,-310.942916,-310.941972,-310.986289,31.979,-1759.3093327601,-1770.4156145511,-1781.085777587,-1636.374672079 -gdb_1674,CCC(C)C(N)=O,4.11559,1.64088,1.48703,3.3976,64.3,-0.2397,0.0377,0.2774,917.7567,0.158399,-327.024699,-327.015444,-327.0145,-327.059628,31.698,-1656.2447445641,-1666.4342357061,-1676.511402737,-1540.168757253 -gdb_1675,CCC([NH3+])C([O-])=O,4.43577,1.81709,1.3579,5.082,56.64,-0.2497,0.0184,0.2681,880.8938,0.13681,-362.953848,-362.945957,-362.945013,-362.98614,28.225,-1475.451871556,-1484.7195519771,-1493.610726998,-1370.836081112 -gdb_1676,CCC(O)C(C)=O,4.25707,1.80855,1.37554,2.8471,61.16,-0.2643,-0.0256,0.2387,903.554,0.145654,-346.883119,-346.874529,-346.873585,-346.916229,30.144,-1579.6729588391,-1589.391190722,-1598.875361748,-1469.19309679 -gdb_1677,CCC(O)C(N)=O,4.47106,1.80515,1.41321,3.9902,57.39,-0.2589,0.0193,0.2781,870.3957,0.135418,-362.955075,-362.946637,-362.945693,-362.987951,29.826,-1476.2218250991,-1485.146258097,-1494.037433118,-1371.972499911 -gdb_1678,CCN(C)C(=O)C,3.73261,2.12277,1.52532,3.4689,65.39,-0.2314,0.0367,0.2681,865.2535,0.158517,-327.013853,-327.004948,-327.004004,-327.047524,30.639,-1649.43878195,-1659.847901242,-1669.925068273,-1532.573388317 -gdb_1679,CCN(C)C(=O)N,3.85102,2.16158,1.53733,3.5809,61.53,-0.2284,0.0631,0.2915,835.258,0.148116,-343.07653,-343.067896,-343.066952,-343.109942,30.029,-1540.164992199,-1549.8549861771,-1559.339157203,-1429.514447702 -gdb_1680,C[NH2+]C(C)C([O-])=O,4.12467,1.9553,1.42274,5.0747,57.06,-0.246,0.02,0.2661,855.5611,0.136425,-362.946041,-362.938092,-362.937147,-362.978421,28.021,-1470.552908793,-1479.784193692,-1488.674741204,-1365.9923391411 -gdb_1681,COC(C)C(C)=O,4.03197,1.97465,1.42103,2.6932,61.24,-0.2414,-0.0121,0.2293,877.2099,0.144777,-346.867624,-346.858741,-346.857796,-346.901532,30.355,-1569.949706884,-1579.48407863,-1588.967622147,-1459.970597017 -gdb_1682,COC(C)C(N)=O,4.28424,1.96415,1.4566,3.3432,57.58,-0.2395,0.035,0.2744,845.3709,0.13492,-362.942862,-362.934257,-362.933313,-362.976204,29.777,-1468.5580576821,-1477.377696677,-1486.268871698,-1364.601151688 -gdb_1683,NC(=O)C(O)CO,4.64855,1.83316,1.45161,3.4994,50.25,-0.256,0.0098,0.2657,810.3812,0.112764,-398.878264,-398.870448,-398.869503,-398.910363,27.846,-1291.688998451,-1299.22600905,-1306.930564552,-1200.06703687 -gdb_1684,[NH3+]C(CO)C([O-])=O,4.50558,1.82152,1.45995,4.4441,49.68,-0.255,0.0168,0.2719,809.7984,0.113943,-398.876124,-398.868677,-398.867733,-398.907888,26.524,-1290.3461291911,-1298.114690611,-1305.819873622,-1198.513952095 -gdb_1685,NC(C[NH3+])C([O-])=O,3.5601,2.31053,1.72325,4.6037,52.84,-0.2468,0.0186,0.2654,753.4158,0.126811,-379.000257,-378.992753,-378.991808,-379.032085,27.099,-1355.969765393,-1364.591111544,-1372.888663051,-1257.44018474 -gdb_1686,[NH3+]CC(O)C([O-])=O,3.75243,2.21217,1.74956,3.9333,49.1,-0.2534,0.0125,0.2659,738.2968,0.114401,-398.880824,-398.873593,-398.872648,-398.912502,25.922,-1293.2954214911,-1301.1995248551,-1308.9040803571,-1201.4092786211 -gdb_1687,CC(C)C(C)CO,3.87789,1.6728,1.25833,1.3709,70.78,-0.2616,0.0786,0.3403,1008.5876,0.192855,-312.12438,-312.114895,-312.11395,-312.158274,34.23,-1867.057020623,-1879.768470436,-1891.623997973,-1730.583225758 -gdb_1688,CC(C)C(O)CO,4.11772,1.70212,1.28946,2.4166,63.48,-0.2553,0.0631,0.3184,957.8159,0.169985,-348.056093,-348.047277,-348.046333,-348.088867,32.331,-1687.873080691,-1699.2266010281,-1709.896764064,-1563.811413846 -gdb_1689,CC(O)C(C)CO,3.62415,1.73185,1.46328,2.0779,63.34,-0.2518,0.0657,0.3175,919.7378,0.169416,-348.052027,-348.042805,-348.041861,-348.085398,33.07,-1685.3216290971,-1696.42038078,-1707.090543816,-1561.634585125 -gdb_1690,CC(O)C(O)CO,4.34993,1.72441,1.31556,1.4463,56.67,-0.2598,0.0616,0.3214,909.1521,0.14615,-383.982605,-383.973862,-383.972918,-384.015368,31.438,-1505.42546645,-1515.047061947,-1524.531232973,-1394.471835106 -gdb_1691,CCC(C)C(C)C,3.74455,1.64436,1.23926,0.0663,77.88,-0.2985,0.0837,0.3822,1068.0204,0.216155,-276.201993,-276.192206,-276.191262,-276.237012,35.513,-2052.093109489,-2066.392784581,-2079.434931637,-1903.210324149 -gdb_1692,CCC(C)C(C)O,4.18316,1.50735,1.39462,1.399,70.52,-0.2591,0.0702,0.3293,1003.9967,0.192703,-312.130526,-312.121063,-312.120119,-312.164135,34.351,-1870.913690937,-1883.638945948,-1895.495100994,-1734.261056007 -gdb_1693,CCC(O)C(C)C,3.97106,1.67266,1.27149,1.4485,70.88,-0.2605,0.0732,0.3336,1017.3033,0.192575,-312.132386,-312.122925,-312.121981,-312.165952,34.372,-1872.080857677,-1884.807367706,-1896.663522752,-1735.40123986 -gdb_1694,CCC(O)C(C)O,4.59414,1.55391,1.46149,2.3042,63.83,-0.2568,0.0624,0.3192,943.7099,0.169663,-348.062001,-348.053042,-348.052098,-348.094808,32.662,-1691.5804038631,-1702.844190413,-1713.514353449,-1567.539444815 -gdb_1695,COC(C)C(C)C,3.71059,1.85443,1.34447,0.9884,71.29,-0.2475,0.0839,0.3314,977.8871,0.192185,-312.122262,-312.112762,-312.111818,-312.156025,33.936,-1865.727956561,-1878.429993739,-1890.286148785,-1729.171958017 -gdb_1696,COC(C)C(C)O,3.85499,1.86051,1.3574,1.8458,64.16,-0.2497,0.0751,0.3248,932.3201,0.168591,-348.048744,-348.03948,-348.038536,-348.082288,32.797,-1683.26151705,-1694.333913355,-1705.004076391,-1559.683032135 -gdb_1697,CC1(CCC1)C#C,4.39611,2.08442,1.84681,0.7015,70.01,-0.253,0.0529,0.3059,773.3296,0.147293,-272.5445,-272.537007,-272.536062,-272.575493,28.617,-1640.538194294,-1650.9460585681,-1660.429602085,-1529.241943036 -gdb_1698,CC1(CCC1)C#N,4.37718,2.11946,1.87211,4.1171,64.59,-0.3031,0.033,0.3361,748.5932,0.137225,-288.653529,-288.646408,-288.645464,-288.684349,26.425,-1560.350701711,-1570.1028190801,-1578.993994101,-1455.323265363 -gdb_1699,CC1(CCN1)C#N,4.49069,2.17369,1.909,4.7968,61.06,-0.2479,0.0224,0.2702,724.2185,0.125766,-304.691568,-304.684578,-304.683634,-304.722247,25.754,-1435.6163452181,-1444.561486013,-1452.859665029,-1336.877804068 -gdb_1700,CC1(CCO1)C#C,4.12906,2.34613,1.95474,1.7358,62.67,-0.2515,0.0292,0.2807,719.5951,0.123209,-308.466631,-308.459272,-308.458327,-308.49795,26.942,-1455.341463124,-1464.055680607,-1472.353232114,-1357.3647179 -gdb_1701,CC1(CCO1)C#N,4.09888,2.40268,1.98579,4.2051,57.47,-0.2766,0.0086,0.2852,695.0499,0.112959,-324.573162,-324.566166,-324.565222,-324.604197,24.899,-1373.5864530591,-1381.6392760561,-1389.344459067,-1281.808869246 -gdb_1702,CC1(COC1)C#C,4.4388,2.15433,1.8589,1.4015,62.51,-0.2527,0.0414,0.2941,734.2967,0.123569,-308.462063,-308.454771,-308.453827,-308.493184,26.708,-1452.475002012,-1461.231262598,-1469.529441614,-1354.374010006 -gdb_1703,CC1(COC1)C#N,4.41885,2.19212,1.88453,2.9229,57.39,-0.2711,0.0198,0.2909,710.0499,0.113327,-324.569062,-324.562117,-324.561173,-324.600037,24.612,-1371.013666159,-1379.098492115,-1386.803675126,-1279.198431806 -gdb_1704,C1CC(C1)(C#N)N,3.81244,2.43319,1.96182,2.904,61.14,-0.2664,0.027,0.2934,710.5963,0.126261,-304.69768,-304.690635,-304.68969,-304.728521,25.984,-1439.451680226,-1448.362308026,-1456.659859533,-1340.814795534 -gdb_1705,C1C(CN1)(C#N)N,4.55384,2.1654,1.9082,1.852,57.83,-0.239,0.0243,0.2632,704.8508,0.115081,-320.732586,-320.725691,-320.724747,-320.763267,25.123,-1312.751338036,-1320.866911933,-1328.572094944,-1220.391425871 -gdb_1706,C1C(CO1)(C#N)N,4.48113,2.21534,1.90956,2.2355,54.18,-0.2692,0.0157,0.2849,688.6646,0.102327,-340.611734,-340.60485,-340.603906,-340.642831,24.183,-1249.186558863,-1256.420482615,-1263.532669621,-1163.825254575 -gdb_1707,C#CC1(CCC1)O,3.88642,2.40931,1.94777,1.1014,62.65,-0.2553,0.0316,0.2869,715.7321,0.12361,-308.47001,-308.462763,-308.461819,-308.50084,27.388,-1457.461816035,-1466.246314526,-1474.544493542,-1359.17821891 -gdb_1708,C1CC(C1)(C#N)O,3.89576,2.44504,1.97745,3.1446,57.49,-0.2897,0.011,0.3007,692.3886,0.113337,-324.57665,-324.569773,-324.568829,-324.607306,25.296,-1375.775204451,-1383.902701019,-1391.60788403,-1283.759794727 -gdb_1709,C1C(CN1)(C#N)O,4.67676,2.16969,1.92142,2.4548,54.25,-0.2443,0.0099,0.2541,688.1963,0.101991,-340.610697,-340.603891,-340.602947,-340.641384,24.492,-1248.53583203,-1255.818701484,-1262.93088849,-1162.9172490521 -gdb_1710,C#CC1(COC1)O,4.36687,2.27267,1.91423,2.3075,55.53,-0.2539,0.0194,0.2733,690.8396,0.099614,-344.385369,-344.378213,-344.377269,-344.416638,25.613,-1268.0155939171,-1275.0794627301,-1282.191649736,-1183.122411343 -gdb_1711,C1C(CO1)(C#N)O,4.41776,2.2858,1.93691,2.2852,50.59,-0.2744,-0.0029,0.2716,668.6074,0.089259,-360.48972,-360.482931,-360.481987,-360.520873,23.553,-1184.892614232,-1191.297598595,-1197.816789596,-1106.304014581 -gdb_1712,CC1(CCC1)C=O,4.81693,1.96089,1.80862,2.7295,64.58,-0.2457,-0.021,0.2247,773.1958,0.147292,-309.723988,-309.716488,-309.715543,-309.755559,27.325,-1616.4926769231,-1626.8955211251,-1636.379064642,-1505.303102195 -gdb_1713,CC1(CCO1)C=O,3.76522,2.49675,2.02387,2.0204,57.24,-0.2418,-0.029,0.2128,700.5223,0.123226,-345.647032,-345.639692,-345.638747,-345.678765,25.802,-1431.8688614701,-1440.5943741151,-1448.891925622,-1333.8958813 -gdb_1714,CC1(COC1)C=O,3.62069,2.52138,1.96169,3.0523,57.32,-0.2551,-0.0306,0.2245,706.9559,0.12345,-345.640098,-345.632751,-345.631807,-345.672014,25.478,-1427.5177140641,-1436.238834146,-1444.537013162,-1329.659568041 -gdb_1715,C1CC(C1)(C=O)O,4.7079,2.13499,1.91552,2.3577,57.78,-0.2656,-0.0352,0.2304,716.0438,0.124213,-345.655534,-345.648676,-345.647731,-345.686216,25.586,-1437.203942988,-1446.231914971,-1454.529466478,-1338.571450859 -gdb_1716,C1C(CO1)(C=O)O,5.01651,2.13351,1.91106,0.5876,50.59,-0.2607,-0.0478,0.2129,681.1821,0.100506,-381.570969,-381.564358,-381.563413,-381.60161,23.676,-1247.805411554,-1255.2106452631,-1262.32220476,-1162.262129656 -gdb_1717,CC1(CCC1)CO,3.87176,2.11158,1.84366,1.3245,67.08,-0.2629,0.0738,0.3367,798.4342,0.171027,-310.908453,-310.90048,-310.899536,-310.940089,29.89,-1731.903504694,-1743.7866426271,-1754.456805663,-1607.383756279 -gdb_1718,CC1(CO)CCO1,4.00358,2.25417,1.96529,2.4479,59.71,-0.2465,0.0719,0.3184,740.6517,0.147768,-346.838702,-346.831177,-346.830233,-346.870205,27.71,-1551.8008915861,-1562.1874205541,-1571.67159158,-1440.312622574 -gdb_1719,CC1(COC1)CO,4.1084,2.09916,1.84298,2.2135,59.84,-0.2427,0.0664,0.3092,762.7887,0.147392,-346.827397,-346.819595,-346.818651,-346.859253,27.993,-1544.7069023411,-1554.919611316,-1564.403782342,-1433.4401440061 -gdb_1720,CCC1(CCC1)C,4.21522,1.8752,1.75835,0.051,73.95,-0.2789,0.0793,0.3582,866.4448,0.194489,-274.985822,-274.97763,-274.976685,-275.01774,31.128,-1916.786481364,-1930.309927823,-1942.16545536,-1779.328752387 -gdb_1721,CCC1(C)CCO1,4.05463,2.09787,1.87775,1.566,66.91,-0.2393,0.0785,0.3178,803.5901,0.1707,-310.914024,-310.906011,-310.905067,-310.946115,29.479,-1735.399357333,-1747.257394906,-1757.927557942,-1611.1651255131 -gdb_1722,CCC1(COC1)C,4.07415,1.99197,1.77462,1.9318,66.66,-0.242,0.0714,0.3135,822.1934,0.170864,-310.904927,-310.896872,-310.895928,-310.937529,29.208,-1729.69090796,-1741.522590155,-1752.192753191,-1605.777333239 -gdb_1723,CCC1(CCC1)O,4.04523,2.04516,1.81928,1.3946,66.88,-0.2513,0.0706,0.3219,812.158,0.170915,-310.915445,-310.907544,-310.9066,-310.946988,30.006,-1736.291047622,-1748.219366203,-1758.889529239,-1611.71294087 -gdb_1724,CCC1(COC1)O,4.31028,2.03532,1.8277,0.7382,59.79,-0.2514,0.0603,0.3117,775.481,0.147041,-346.833689,-346.825959,-346.825015,-346.865395,28.16,-1548.655188969,-1558.913078592,-1568.397249618,-1437.294304284 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-gdb_1729,CC#CC1(CC1)C,5.44239,1.43466,1.26723,0.0587,74.05,-0.225,0.0633,0.2883,1008.4572,0.146569,-272.55467,-272.546237,-272.545293,-272.588649,29.648,-1646.919960824,-1656.7379666381,-1666.222137664,-1537.49745144 -gdb_1730,CC#CC1(C)CN1,5.59294,1.44851,1.27462,1.7996,70.58,-0.2265,0.0456,0.2721,984.3284,0.135335,-288.596392,-288.588092,-288.587148,-288.630252,28.736,-1524.496719978,-1533.5090042361,-1542.400179257,-1421.37691099 -gdb_1731,CC#CC1(C)CO1,5.79521,1.44455,1.27248,1.9962,66.57,-0.2449,0.0353,0.2802,971.6051,0.122355,-308.476903,-308.468712,-308.467768,-308.510351,28.038,-1461.787235572,-1469.979365567,-1478.277544583,-1365.1464570091 -gdb_1732,CC#CC1(CC1)O,5.87259,1.4271,1.27718,1.6153,66.92,-0.2283,0.0429,0.2712,969.1506,0.12287,-308.476587,-308.468509,-308.467565,-308.509777,28.414,-1461.588942728,-1469.85198124,-1478.150160256,-1364.786266843 -gdb_1733,CC1(CC1)CC#C,4.95298,1.75372,1.60123,0.5832,69.43,-0.2594,0.0529,0.3123,841.543,0.146566,-272.54227,-272.534451,-272.533507,-272.573883,29.432,-1639.138849224,-1649.342145564,-1658.82631659,-1528.2316535461 -gdb_1734,CC1(CC#C)CN1,5.18147,1.77074,1.6107,1.8187,66,-0.2432,0.0542,0.2975,819.9171,0.13536,-288.584029,-288.57636,-288.575416,-288.61556,28.503,-1516.738826211,-1526.1470686481,-1535.038243669,-1412.1575487621 -gdb_1735,CC1(CC#C)CO1,5.25213,1.79579,1.6259,1.9521,62.32,-0.2586,0.0478,0.3065,800.8411,0.122385,-308.46712,-308.459489,-308.458545,-308.498736,27.851,-1455.6483150251,-1464.1918500601,-1472.490029076,-1357.8579399741 -gdb_1736,CC1(CC1)CC#N,4.97599,1.77514,1.61542,3.9064,64.46,-0.2908,0.0328,0.3236,815.681,0.136379,-288.651313,-288.643868,-288.642924,-288.682772,27.298,-1558.9601417671,-1568.50894622,-1577.400121241,-1454.3336836701 -gdb_1737,CC1(CC#N)CN1,5.19789,1.79772,1.62929,4.5745,61.05,-0.2608,0.0338,0.2946,792.8581,0.125138,-304.692914,-304.685613,-304.684669,-304.724301,26.384,-1436.460972332,-1445.210957828,-1453.509136844,-1338.1667075541 -gdb_1738,CC1(CC#N)CO1,5.28946,1.81851,1.63939,4.7065,57.42,-0.2836,0.0265,0.31,775.2959,0.112148,-324.574822,-324.567565,-324.566621,-324.606274,25.744,-1374.628117999,-1382.517161147,-1390.222344158,-1283.112205439 -gdb_1739,C#CCC1(CC1)O,5.42957,1.77932,1.65435,1.0868,62.44,-0.2514,0.0428,0.2942,792.8597,0.122983,-308.46788,-308.460426,-308.459482,-308.499135,28.096,-1456.125221865,-1464.779825993,-1473.078005009,-1358.108316065 -gdb_1740,C1CC1(CC#N)O,5.41407,1.79584,1.66637,3.0985,57.47,-0.275,0.0239,0.2989,769.514,0.112668,-324.575851,-324.568737,-324.567792,-324.606985,26.059,-1375.27382476,-1383.252601695,-1390.957157197,-1283.558364338 -gdb_1741,CC1(CC1)NC=O,4.49659,2.01322,1.86985,3.474,61.37,-0.2461,0.0299,0.276,756.9702,0.136133,-325.792606,-325.785067,-325.784123,-325.824229,27.494,-1510.946918141,-1520.4361092391,-1529.32728426,-1406.1673478481 -gdb_1742,CC1(CC1)OC=O,5.20377,1.7859,1.57195,4.0642,58.1,-0.2713,0.0056,0.2769,809.4866,0.123211,-345.665479,-345.658133,-345.657189,-345.696809,26.494,-1443.444519993,-1452.1662675841,-1460.4644466,-1345.218653696 -gdb_1743,CC1(CC1)CC=O,5.1991,1.62501,1.46843,2.707,64.67,-0.2448,-0.0204,0.2244,873.8066,0.14641,-309.71992,-309.712065,-309.711121,-309.752243,28.279,-1613.939970311,-1624.120048818,-1633.604219844,-1503.2222823511 -gdb_1744,CC1(CC=O)CN1,5.30189,1.66512,1.49897,3.1736,61.23,-0.2388,-0.02,0.2188,844.8776,0.135252,-325.762375,-325.754666,-325.753721,-325.79469,27.334,-1491.9766935621,-1501.35920813,-1510.249755642,-1387.631359497 -gdb_1745,CC1(CC=O)CO1,5.38124,1.68668,1.51119,2.8268,57.56,-0.2509,-0.0266,0.2243,825.5781,0.122278,-345.645239,-345.637564,-345.636619,-345.677638,26.706,-1430.743737833,-1439.259034963,-1447.55658647,-1333.188678657 -gdb_1746,C1CC1(CC=O)O,5.0528,1.6871,1.51332,1.7151,57.58,-0.2469,-0.026,0.2209,828.0421,0.122494,-345.64287,-345.635217,-345.634273,-345.675205,27.249,-1429.2571690121,-1437.78627134,-1446.084450356,-1331.6619492601 -gdb_1747,CC1(CC1)CCO,4.9338,1.4686,1.32385,1.3838,67.46,-0.2608,0.0804,0.3413,973.1974,0.170594,-310.90496,-310.896582,-310.895638,-310.937505,30.722,-1729.7116157571,-1741.3406125451,-1752.010775581,-1605.762273023 -gdb_1748,CC1(CCO)CO1,5.15211,1.50126,1.3437,1.6712,60.11,-0.26,0.0772,0.3372,928.774,0.146606,-346.83159,-346.823432,-346.822488,-346.864163,29.114,-1547.3380475781,-1557.3273633491,-1566.811534375,-1436.5212131961 -gdb_1749,CCCC1(CC1)C,4.82327,1.45351,1.31127,0.1314,74.72,-0.2614,0.0857,0.347,1032.1865,0.193984,-274.985024,-274.97643,-274.975485,-275.017739,31.994,-1916.285729182,-1929.556917023,-1941.41244456,-1779.328124878 -gdb_1750,CCCC1(C)CO1,5.03099,1.49612,1.3424,1.7103,67.57,-0.2586,0.0878,0.3464,983.3492,0.16985,-310.911571,-310.903132,-310.902188,-310.944459,30.425,-1733.860077756,-1745.4507964951,-1756.120959531,-1610.125970609 -gdb_1751,CCCC1(CC1)O,5.22653,1.45027,1.32895,1.4016,67.63,-0.2519,0.0746,0.3264,990.4803,0.170209,-310.910278,-310.901941,-310.900997,-310.94275,30.904,-1733.048708619,-1744.7034332761,-1755.373596312,-1609.053557728 -gdb_1752,CCOC1(CC1)C,4.85814,1.65567,1.46262,1.0092,68.2,-0.2437,0.0901,0.3337,930.0795,0.169674,-310.904974,-310.896623,-310.895679,-310.937475,30.641,-1729.720400883,-1741.366340414,-1752.03650345,-1605.743447753 -gdb_1753,CC1(CC1)COC,5.05097,1.5881,1.42318,0.93,68.53,-0.2509,0.0847,0.3357,942.7317,0.170126,-310.899323,-310.890945,-310.890001,-310.931903,30.222,-1726.174347524,-1737.803344312,-1748.473507348,-1602.246967605 -gdb_1754,COCC1(C)CN1,5.07931,1.70906,1.44845,2.4831,64.79,-0.2347,0.0813,0.316,901.8656,0.159133,-326.942959,-326.934751,-326.933807,-326.975337,29.251,-1604.952158904,-1615.798651969,-1625.875819,-1487.275396134 -gdb_1755,COCC1(C)CO1,5.37458,1.61439,1.4336,2.4027,61.35,-0.2572,0.0825,0.3397,903.0089,0.146021,-346.823548,-346.815393,-346.814449,-346.856022,28.623,-1542.2916202001,-1552.282818498,-1561.766989524,-1431.412662427 -gdb_1756,COCC1(CC1)O,5.59681,1.58984,1.45274,1.9112,61.47,-0.2438,0.08,0.3238,897.6015,0.146714,-346.825174,-346.817207,-346.816262,-346.857314,28.867,-1543.311949834,-1553.421119824,-1562.904663341,-1432.223404055 -gdb_1757,C1CC1(CCO)O,5.3212,1.46681,1.34413,1.9397,60.18,-0.2369,0.0655,0.3023,931.4726,0.146208,-346.828689,-346.820226,-346.819282,-346.861748,30.05,-1545.517643969,-1555.3155694951,-1564.799740521,-1435.005778961 -gdb_1758,CC1(CC1O)C#C,4.66897,1.9302,1.72235,1.7059,63.89,-0.2399,0.0503,0.2902,774.6689,0.122406,-308.46776,-308.459917,-308.458973,-308.49906,29.11,-1456.049920785,-1464.4604239121,-1472.758602928,-1358.06125289 -gdb_1759,CC1(CC1O)C#N,4.65386,1.96309,1.74562,4.5999,58.55,-0.2796,0.0312,0.3108,748.8023,0.112273,-324.575989,-324.568524,-324.567579,-324.60712,26.893,-1375.360421002,-1383.1189422781,-1390.82349778,-1283.6430780531 -gdb_1760,CC1CC1(C)C#C,4.44246,1.8875,1.68841,0.9133,71.26,-0.236,0.0581,0.2941,826.8948,0.146097,-272.545439,-272.537319,-272.536374,-272.577031,30.311,-1641.127425245,-1651.1418413761,-1660.625384893,-1530.207051878 -gdb_1761,CC1CC1(C)C#N,4.43403,1.91736,1.70847,4.334,65.73,-0.2781,0.0388,0.317,801.1248,0.135987,-288.654408,-288.646651,-288.645707,-288.685864,28.097,-1560.902282122,-1570.2553037671,-1579.146478788,-1456.273941498 -gdb_1762,CC1CC1(N)C#N,4.55885,1.93595,1.74216,5.2004,62.02,-0.2505,0.0305,0.281,775.4731,0.124694,-304.694187,-304.686466,-304.685521,-304.725627,27.938,-1437.259791289,-1445.746223005,-1454.043774512,-1338.998784488 -gdb_1763,CC1CC1(O)C#C,4.87968,1.89158,1.73055,1.0721,64.37,-0.2389,0.0363,0.2753,783.4888,0.122415,-308.468407,-308.460624,-308.45968,-308.499657,29.013,-1456.4559191081,-1464.904072775,-1473.202251791,-1358.4358757631 -gdb_1764,CC1CC1(O)C#N,4.85136,1.92052,1.75223,3.7435,58.97,-0.2782,0.0159,0.2942,758.3224,0.112242,-324.57519,-324.567803,-324.566859,-324.606239,26.819,-1374.8590413111,-1382.6665082891,-1390.3716913,-1283.0902426241 -gdb_1765,CC1NC1(C)C#C,4.64423,1.91584,1.68088,1.0467,67.99,-0.2358,0.0395,0.2753,808.0286,0.134707,-288.589678,-288.581659,-288.580715,-288.621281,29.478,-1520.283624552,-1529.472238839,-1538.36341386,-1415.747527751 -gdb_1766,CC1NC1(C)C#N,4.62081,1.94732,1.70255,3.1688,62.62,-0.2677,0.0181,0.2858,782.5005,0.124466,-304.696646,-304.688992,-304.688048,-304.72808,27.334,-1438.80283592,-1447.331310739,-1455.629489755,-1340.538064065 -gdb_1767,CC1OC1(C)C#C,4.86096,1.91812,1.67381,1.8302,63.98,-0.258,0.0289,0.2868,795.1727,0.121711,-308.471397,-308.463453,-308.462508,-308.503,28.791,-1458.332171018,-1466.679295736,-1474.976847243,-1360.53363835 -gdb_1768,CC1OC1(C)C#N,4.84192,1.94778,1.69318,4.2276,58.71,-0.2948,0.007,0.3017,770.2323,0.111369,-324.577047,-324.56943,-324.568485,-324.608531,26.743,-1376.024325524,-1383.687465432,-1391.392020934,-1284.528493252 -gdb_1769,CN1CC1(C)C#C,4.61558,1.9646,1.75629,1.5588,68.07,-0.2296,0.0459,0.2755,790.4313,0.13406,-288.574763,-288.56679,-288.565846,-288.606247,29.369,-1510.924327817,-1520.141807518,-1529.032982539,-1406.313557445 -gdb_1770,CN1CC1(C)C#N,4.59326,1.99653,1.77874,4.8527,62.57,-0.2531,0.0254,0.2784,765.3034,0.123825,-304.682331,-304.674697,-304.673753,-304.71368,27.271,-1429.820044585,-1438.361069584,-1446.6592486,-1331.501934465 -gdb_1771,NC1(CC1O)C#N,4.91277,1.9576,1.77309,3.1327,55.37,-0.257,0.0164,0.2734,723.9167,0.102074,-340.622886,-340.615968,-340.615024,-340.653424,25.678,-1256.184539231,-1263.397127677,-1270.509314683,-1170.472457412 -gdb_1772,NC1CC1(N)C#N,4.84862,1.95478,1.75602,5.4701,58.74,-0.2386,0.0318,0.2705,745.4497,0.114517,-320.740782,-320.733558,-320.732614,-320.771532,26.919,-1317.8944018,-1325.803525236,-1333.508708247,-1225.577787756 -gdb_1773,NC1CC1(O)C#N,4.95085,1.9336,1.76197,3.3204,56.15,-0.242,0.0117,0.2537,732.5348,0.10149,-340.618148,-340.610936,-340.609992,-340.648992,26.318,-1253.211401589,-1260.239502389,-1267.351689395,-1167.691337524 -gdb_1774,OC1CC1(O)C#C,5.09165,1.93539,1.76647,2.3038,56.83,-0.2422,0.0231,0.2653,731.6978,0.098941,-344.390227,-344.382893,-344.381949,-344.420997,27.548,-1271.064032639,-1278.0162048501,-1285.128391856,-1185.857723074 -gdb_1775,OC1CC1(O)C#N,5.07172,1.96291,1.78753,3.5753,51.68,-0.2695,0.0013,0.2708,707.2662,0.088676,-360.495618,-360.488659,-360.487714,-360.526204,25.401,-1188.593662314,-1194.891970147,-1201.410533639,-1109.6492650601 -gdb_1776,CC1(CC1O)C=O,4.86152,1.86571,1.69157,3.9352,58.71,-0.2487,-0.0178,0.2309,772.5011,0.12267,-345.649886,-345.642135,-345.641191,-345.68149,27.719,-1433.659772156,-1442.127378602,-1450.425557618,-1335.605843325 -gdb_1777,CC1CC1(C)C=O,3.87991,2.13336,1.7284,2.7741,65.58,-0.2468,-0.0195,0.2272,798.3756,0.146188,-309.728493,-309.720367,-309.719423,-309.760551,28.993,-1619.3196049681,-1629.3296285361,-1638.813799562,-1508.4356271231 -gdb_1778,CC1CC1(O)C=O,4.17102,2.12222,1.77143,2.5444,58.64,-0.2468,-0.0257,0.2211,755.3922,0.122553,-345.65267,-345.644984,-345.64404,-345.684093,27.727,-1435.406757212,-1443.9151517431,-1452.213330759,-1337.2392492521 -gdb_1779,CC1NC1(C)C=O,4.10365,2.15717,1.72054,2.2596,62.47,-0.2557,-0.0328,0.2229,779.3233,0.135142,-325.773278,-325.765395,-325.764451,-325.805058,27.971,-1498.818424189,-1508.091752191,-1516.982927212,-1394.137372809 -gdb_1780,CC1OC1(C)C=O,5.02384,1.84645,1.66535,2.6666,58.73,-0.2538,-0.034,0.2198,791.4555,0.121864,-345.653983,-345.646061,-345.645117,-345.686105,27.548,-1436.230676529,-1444.590978936,-1452.889157952,-1338.50179736 -gdb_1781,CN1CC1(C)C=O,4.88176,1.89579,1.71667,3.0762,62.43,-0.2379,-0.0213,0.2166,788.3769,0.134378,-325.759393,-325.751509,-325.750564,-325.791157,28.081,-1490.105461724,-1499.378162217,-1508.268709729,-1385.4143702 -gdb_1782,OC1CC1(O)C=O,4.5314,2.15252,1.81655,3.2191,51.37,-0.2487,-0.0274,0.2212,701.5161,0.09908,-381.574917,-381.567674,-381.56673,-381.605867,26.226,-1250.2828170861,-1257.291465107,-1264.403652113,-1164.933435469 -gdb_1783,CC1(CO)CC1O,4.95676,1.72855,1.56012,1.1297,60.4,-0.2527,0.0677,0.3205,835.1956,0.146501,-346.830523,-346.822237,-346.821293,-346.862654,30.218,-1546.6684954751,-1556.577490094,-1566.06166112,-1435.5743021151 -gdb_1784,CC1CC1(C)CO,4.84348,1.70169,1.54551,1.3572,67.94,-0.2588,0.0756,0.3343,885.5736,0.170089,-310.907666,-310.899076,-310.898131,-310.939975,31.458,-1731.409655111,-1742.905619991,-1753.575155518,-1607.312220253 -gdb_1785,CC1CC1(O)CO,5.18756,1.71886,1.58496,0.8857,60.51,-0.2518,0.062,0.3137,841.9375,0.146556,-346.835129,-346.826814,-346.82587,-346.867377,30.114,-1549.558801929,-1559.4495987871,-1568.933769813,-1438.538027122 -gdb_1786,CC1NC1(C)CO,4.95259,1.72555,1.54319,1.7477,64.29,-0.2418,0.0631,0.305,867.5917,0.158678,-326.952797,-326.944295,-326.943351,-326.985399,30.662,-1611.125592446,-1621.787597865,-1631.864764896,-1493.589391692 -gdb_1787,CC1OC1(C)CO,5.11709,1.77841,1.58367,2.0298,60.44,-0.2559,0.0833,0.3393,838.6633,0.146244,-346.840727,-346.832489,-346.831545,-346.872904,29.687,-1553.0715973111,-1563.010712362,-1572.494883388,-1442.006269365 -gdb_1788,CCC1(C)CC1C,3.57463,1.93782,1.60298,0.1214,74.82,-0.2552,0.0874,0.3426,912.3929,0.193436,-274.985796,-274.976984,-274.97604,-275.018407,32.779,-1916.77016613,-1929.9045570091,-1941.760712055,-1779.7473008901 -gdb_1789,CCC1(C)CC1O,3.56238,2.03715,1.65911,1.2653,67.57,-0.2502,0.0829,0.3331,854.3306,0.169908,-310.909223,-310.900761,-310.899817,-310.941389,31.495,-1732.386686624,-1743.962972656,-1754.633135692,-1608.1995179791 -gdb_1790,CCC1(C)CN1C,3.1918,2.36991,1.75129,1.1668,71.43,-0.2181,0.082,0.3001,840.242,0.181796,-291.018995,-291.010463,-291.009519,-291.05111,31.765,-1788.9986660771,-1801.4195792231,-1812.682738264,-1658.04193034 -gdb_1791,CCC1(C)OC1C,3.66715,2.05514,1.64751,1.7245,67.69,-0.2541,0.0902,0.3443,864.8125,0.169253,-310.917344,-310.908691,-310.907746,-310.950074,31.318,-1737.4826872131,-1748.939119026,-1759.608654553,-1613.649433644 -gdb_1792,CCC1(O)CC1C,3.85855,1.92675,1.62737,1.2685,67.67,-0.2483,0.0747,0.3231,870.9935,0.169702,-310.912077,-310.903541,-310.902597,-310.944365,31.661,-1734.17759731,-1745.7074476761,-1756.377610712,-1610.066984763 -gdb_1793,CCC1(O)CC1O,3.84315,2.02041,1.68088,2.0074,60.51,-0.2437,0.0723,0.3161,814.1813,0.146075,-346.834502,-346.826296,-346.825352,-346.866448,30.432,-1549.165353786,-1559.124549125,-1568.608720151,-1437.955071261 -gdb_1794,CN1CC1(C)CO,3.70763,2.01463,1.9186,1.9572,64.2,-0.2295,0.0816,0.311,796.9409,0.158741,-326.944158,-326.935934,-326.93499,-326.976232,30.119,-1605.704542195,-1616.540995116,-1626.618162147,-1487.837016689 -gdb_1795,COC1(C)CC1C,3.56216,2.20307,1.76903,1.0119,68.09,-0.2429,0.0883,0.3312,829.7377,0.16933,-310.902849,-310.894284,-310.89334,-310.935097,31.251,-1728.386944258,-1739.898596863,-1750.568759899,-1604.251231351 -gdb_1796,COC1(C)CC1O,3.52257,2.34412,1.83643,2.5203,60.53,-0.2341,0.082,0.3161,772.0454,0.146017,-346.825502,-346.817381,-346.816437,-346.857289,29.776,-1543.517772786,-1553.53030639,-1563.014477416,-1432.20771633 -gdb_1797,OCC1(O)CC1O,4.13941,2.02691,1.71328,1.5296,53.63,-0.2381,0.0649,0.303,762.3898,0.123072,-382.756724,-382.748887,-382.747943,-382.788277,28.819,-1364.0257259351,-1372.4387390981,-1380.736918114,-1265.683770473 -gdb_1798,CC(=O)C1(CC1)C,3.7691,2.52204,1.74985,2.7069,64.73,-0.2401,-0.0082,0.2319,768.2572,0.146603,-309.736328,-309.728474,-309.72753,-309.768317,28.834,-1624.236137983,-1634.416843999,-1643.901015025,-1513.308862017 -gdb_1799,CC(=O)C1(C)CN1,3.81908,2.55121,1.79293,2.6335,61.35,-0.2509,-0.0217,0.2291,743.6651,0.135478,-325.779372,-325.771683,-325.770738,-325.810984,27.856,-1502.6424640351,-1512.037528783,-1520.928076295,-1397.855991143 -gdb_1800,CC(=O)C1(C)CO1,3.77074,2.61256,1.80933,1.7933,57.34,-0.2466,-0.0235,0.2232,726.1598,0.122083,-345.658421,-345.650583,-345.649638,-345.690561,27.503,-1439.015561471,-1447.428574634,-1455.726126141,-1341.297977464 -gdb_1801,CC(=O)C1(CC1)O,3.94033,2.5484,1.79123,2.3978,57.9,-0.2381,-0.0129,0.2252,725.8809,0.122687,-345.660927,-345.653313,-345.652368,-345.69255,27.792,-1440.5880990251,-1449.141674204,-1457.439225711,-1342.546092865 -gdb_1802,CC1(CC1)C(=O)N,3.85514,2.60329,1.78925,3.4827,61.08,-0.2424,0.0348,0.2772,734.9678,0.136146,-325.808092,-325.80023,-325.799286,-325.840103,28.607,-1520.664522515,-1529.9510282061,-1538.842203227,-1416.1284257141 -gdb_1803,CC1(CN1)C(N)=O,3.87991,2.6139,1.85218,2.9512,57.27,-0.2364,0.0292,0.2655,710.161,0.125383,-341.851447,-341.844091,-341.843147,-341.882603,27.263,-1399.266003866,-1407.980848858,-1416.279027874,-1300.570760837 -gdb_1804,CC1(CO1)C(N)=O,3.92809,2.64102,1.87376,2.143,53.51,-0.2463,0.0175,0.2638,692.5005,0.112408,-361.733052,-361.72572,-361.724776,-361.764215,26.699,-1337.243014306,-1345.08436677,-1352.789549781,-1245.289727973 -gdb_1805,C1CC1(C(=O)N)O,4.01941,2.63719,1.83615,2.8545,54.03,-0.2395,0.0291,0.2686,691.9702,0.113142,-361.734611,-361.727506,-361.726562,-361.765369,26.859,-1338.221300837,-1346.205097844,-1353.910280855,-1246.013873359 -gdb_1806,[NH3+]C1(CC1)C([O-])=O,3.94011,2.68091,1.84155,5.3705,53.21,-0.2485,0.0216,0.2701,689.43,0.114014,-361.736259,-361.729402,-361.728458,-361.767103,25.51,-1339.2554356691,-1347.3948549081,-1355.100037919,-1247.1019739651 -gdb_1807,CC(C)C1(CC1)C,3.49278,1.98158,1.91775,0.0759,73.94,-0.2626,0.0817,0.3443,852.0802,0.193696,-274.985107,-274.976554,-274.97561,-275.017195,32.603,-1916.337812429,-1929.6347281391,-1941.490883185,-1778.986759982 -gdb_1808,CC(C)C1(C)CO1,3.48107,2.38418,1.82194,1.7246,66.69,-0.2584,0.0849,0.3432,801.5285,0.169765,-310.91014,-310.901848,-310.900904,-310.942327,30.885,-1732.9621123771,-1744.645074939,-1755.315237975,-1608.788121421 -gdb_1809,CC(C)C1(CC1)O,3.69975,2.05693,1.94346,1.2668,66.98,-0.2355,0.0665,0.302,806.1359,0.16913,-310.909285,-310.900583,-310.899639,-310.941881,31.978,-1732.425592182,-1743.851276054,-1754.52143909,-1608.5082524071 -gdb_1810,CC(O)C1(C)CC1,3.64586,2.01636,1.97228,1.3608,67.2,-0.2606,0.0735,0.3341,804.9382,0.170023,-310.911163,-310.902805,-310.901861,-310.943092,31.455,-1733.604054084,-1745.245601052,-1755.915764088,-1609.268165806 -gdb_1811,CC(O)C1(C)CN1,3.55391,2.49974,1.80576,2.6786,63.57,-0.2329,0.0638,0.2967,772.3621,0.159009,-326.954728,-326.946554,-326.94561,-326.986558,30.426,-1612.337312325,-1623.205140696,-1633.282307727,-1494.316674623 -gdb_1812,CC(O)C1(C)CO1,3.59461,2.56585,1.81671,1.7585,59.7,-0.2613,0.0854,0.3467,752.9237,0.146503,-346.840597,-346.832753,-346.831808,-346.872125,29.333,-1552.990021141,-1563.176374738,-1572.659918255,-1441.517439854 -gdb_1813,CC(O)C1(O)CC1,3.84077,2.08703,1.97516,2.2253,59.92,-0.2543,0.0608,0.315,761.9289,0.146589,-346.838572,-346.830649,-346.829705,-346.870101,30.003,-1551.719315416,-1561.856095802,-1571.340266828,-1440.247361638 -gdb_1814,CC(C)(C)C1CC1,3.69457,1.98643,1.87657,0.0705,73.84,-0.2713,0.0812,0.3525,847.1208,0.193309,-274.982053,-274.97348,-274.972535,-275.014341,32.783,-1914.421399943,-1927.705765473,-1939.56129301,-1777.195849296 -gdb_1815,CC(C)(C)C1CO1,3.82247,2.04489,1.94171,1.6774,66.77,-0.2615,0.0811,0.3426,799.3187,0.169606,-310.906738,-310.898496,-310.897552,-310.938503,30.942,-1730.8273267591,-1742.5416647711,-1753.211827807,-1606.3885270051 -gdb_1816,CC(C)(C1CC1)O,3.86324,1.99915,1.91105,1.4185,66.74,-0.2565,0.0793,0.3358,805.2837,0.169757,-310.911529,-310.903206,-310.902262,-310.943554,31.651,-1733.833722378,-1745.497232161,-1756.167395197,-1609.558074964 -gdb_1817,CC(C)(O)C1CN1,3.97959,2.12421,1.96692,2.7471,63.41,-0.235,0.0595,0.2944,768.9943,0.158694,-326.955365,-326.947177,-326.946232,-326.987038,30.629,-1612.737035558,-1623.596078803,-1633.672618325,-1494.617878943 -gdb_1818,CC(C)(O)C1CO1,4.05904,2.15603,1.98902,1.5465,59.77,-0.262,0.0839,0.3459,748.4251,0.146283,-346.839595,-346.831766,-346.830822,-346.870906,29.424,-1552.361257123,-1562.557023355,-1572.041194381,-1440.752506383 -gdb_1819,N=C1NC(=O)C=C1,6.83462,2.33617,1.74105,1.033,56.76,-0.2673,-0.0808,0.1865,652.7378,0.080633,-339.490841,-339.485274,-339.484329,-339.52016,20.745,-1173.66773324,-1179.950980857,-1185.876548344,-1100.561679722 -gdb_1820,N=C1OC(=O)C=C1,6.79694,2.45561,1.8039,2.3239,52.72,-0.2894,-0.0955,0.1939,625.2566,0.068242,-359.368793,-359.36354,-359.362596,-359.397857,19.278,-1109.352453303,-1114.944186002,-1120.277384993,-1042.823949123 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-gdb_1925,CC12CC(C1)OC2,4.60054,2.74164,2.39843,1.7581,63.42,-0.2348,0.0844,0.3193,648.2453,0.149988,-309.702237,-309.696182,-309.695238,-309.731606,24.498,-1602.8437286641,-1614.1533233711,-1623.637494397,-1490.272379118 -gdb_1926,CC12CC(CC1)O2,4.59129,2.79856,2.42096,1.5838,63.25,-0.2399,0.0895,0.3293,647.4824,0.149831,-309.710255,-309.704117,-309.703173,-309.739703,24.731,-1607.8750958261,-1619.132607286,-1628.616778312,-1495.3533194911 -gdb_1927,OC12CC(C1)CC2,4.46944,2.76362,2.38599,1.3359,63.15,-0.251,0.0769,0.3279,643.4104,0.150699,-309.712046,-309.706065,-309.705121,-309.741282,24.716,-1608.998964445,-1620.354994818,-1629.839165844,-1496.344156202 -gdb_1928,OC12CC(C1)OC2,4.67193,2.83282,2.4679,1.3145,56.05,-0.2408,0.0612,0.302,602.1286,0.126423,-345.625804,-345.620051,-345.619106,-345.654893,23.319,-1418.5481004181,-1428.269469846,-1436.567021353,-1318.9159864521 -gdb_1929,CC12CC1(C)CC2,3.34607,2.80179,2.09115,0.3154,71.88,-0.2351,0.0889,0.3241,747.3911,0.171348,-273.769835,-273.762367,-273.761423,-273.800602,28.873,-1781.595314895,-1793.795972382,-1804.466135418,-1656.7862848311 -gdb_1930,CC12CC1(C)OC2,3.5959,2.77449,2.16591,1.7772,64.57,-0.224,0.0877,0.3117,706.6212,0.147212,-309.68728,-309.680011,-309.679067,-309.717983,27.425,-1593.458076551,-1604.005875332,-1613.490046358,-1481.723824011 -gdb_1931,CC12CC1(O)CC2,3.41345,2.89401,2.14953,1.0365,64.6,-0.2387,0.0827,0.3214,701.3287,0.147743,-309.692993,-309.68579,-309.684845,-309.723541,27.719,-1597.043035468,-1607.632249843,-1617.11579336,-1485.2115190331 -gdb_1932,CC12CC1(O)CO2,3.67706,2.8532,2.21604,2.025,57.49,-0.2261,0.0729,0.2989,662.1094,0.123614,-345.608535,-345.601588,-345.600644,-345.638911,26.24,-1407.7116474971,-1416.683771179,-1424.981950195,-1308.8871376141 -gdb_1933,CC12CCC1(C)N2,3.43423,2.88908,2.08348,1.8269,68.51,-0.2138,0.0774,0.2912,727.6135,0.159861,-289.811983,-289.804635,-289.803691,-289.842653,28.212,-1659.439392883,-1670.8261711971,-1680.903338228,-1540.946868413 -gdb_1934,CC12CCC1(C)O2,3.51746,2.94597,2.07811,1.8352,64.63,-0.237,0.0953,0.3324,712.6813,0.14687,-309.700336,-309.693007,-309.692063,-309.731059,27.702,-1601.650834055,-1612.1609822961,-1621.645153322,-1489.9291316951 -gdb_1935,OC12CC1(O)CC2,3.58459,2.88171,2.16533,2.0516,57.36,-0.2216,0.0728,0.2944,661.756,0.12389,-345.61283,-345.605786,-345.604842,-345.64342,26.653,-1410.406798652,-1419.3180539611,-1427.616232977,-1311.716575695 -gdb_1936,N=C1CC(O1)C#C,8.14965,1.67762,1.58511,2.4327,58.39,-0.2697,0.0067,0.2764,762.1666,0.089386,-323.336196,-323.329782,-323.328838,-323.366608,23.417,-1225.230775279,-1231.8717030261,-1238.390894027,-1146.433215131 -gdb_1937,N=C1CC(O1)C#N,8.16794,1.69622,1.6012,2.7802,53.21,-0.2928,-0.016,0.2768,736.5782,0.078945,-339.438949,-339.432887,-339.431943,-339.46916,21.428,-1141.105036212,-1147.077666874,-1153.00386187,-1068.558720722 -gdb_1938,C#CC1CC(=O)C1,8.81385,1.5332,1.42043,2.1494,60.68,-0.2472,-0.0263,0.2209,818.965,0.099791,-307.291354,-307.284574,-307.283629,-307.322289,24.887,-1345.696188045,-1352.996627751,-1360.108187248,-1260.849441137 -gdb_1939,C1C(CC1=O)C#N,8.74402,1.55131,1.43631,2.2107,55.56,-0.2676,-0.0438,0.2238,791.5046,0.089595,-323.398064,-323.391666,-323.390722,-323.428819,22.736,-1264.053502091,-1270.704469982,-1277.223660983,-1185.47117753 -gdb_1940,O=C1CC(N1)C#C,7.95712,1.63331,1.55779,3.3428,57.29,-0.2543,0.0197,0.274,768.6877,0.089343,-323.360126,-323.353484,-323.35254,-323.390922,24.013,-1240.247065649,-1246.744921344,-1253.264112345,-1161.690468957 -gdb_1941,O=C1CC(O1)C#C,8.25538,1.68472,1.59494,3.8907,53.22,-0.2784,0.0006,0.279,741.7742,0.077382,-343.240623,-343.23439,-343.233446,-343.270891,22.38,-1177.5287961171,-1183.3947502491,-1189.320945245,-1105.3784388061 -gdb_1942,O=C1CC(O1)C#N,8.31485,1.70163,1.60861,3.6205,48.21,-0.3048,-0.0226,0.2823,716.9356,0.066943,-359.342366,-359.336482,-359.335537,-359.372435,20.402,-1092.7692729601,-1097.96504748,-1103.297618962,-1026.8714153251 -gdb_1943,N=C1CC(O1)C=O,6.39686,1.89294,1.7147,3.3779,52.74,-0.2656,-0.0433,0.2222,716.6084,0.089255,-360.512026,-360.505631,-360.504687,-360.542899,22.203,-1198.889829986,-1205.542052895,-1212.061243896,-1120.125527815 -gdb_1944,C1C(CC1=O)C=O,9.57352,1.4315,1.31895,0.4688,56.48,-0.2604,-0.0344,0.226,847.3086,0.099769,-344.469516,-344.462773,-344.461829,-344.500826,23.669,-1320.81859374,-1328.1416237701,-1335.253810776,-1235.951139035 -gdb_1945,O=CC1CC(=O)N1,6.17362,1.87492,1.69231,3.8041,51.87,-0.2595,-0.0431,0.2164,717.5531,0.089433,-360.538828,-360.532323,-360.531379,-360.569716,22.661,-1215.7083262041,-1222.291523123,-1228.810714124,-1136.953436668 -gdb_1946,O=CC1CC(=O)O1,6.42998,1.91271,1.74179,4.8676,47.88,-0.2766,-0.0503,0.2263,693.6514,0.077251,-380.415966,-380.409727,-380.408783,-380.446784,21.184,-1150.8822539411,-1156.74381551,-1162.670010506,-1078.821002908 -gdb_1947,C1C(=O)CN1C=O,9.18247,1.61359,1.40562,2.2008,53.31,-0.2609,-0.0482,0.2127,787.1285,0.089185,-360.530885,-360.524349,-360.523405,-360.562089,22.315,-1210.724022217,-1217.287766357,-1223.806957358,-1132.167425525 -gdb_1948,CC1CC(C1)C#C,8.12432,1.46687,1.38058,0.8831,70.76,-0.253,0.052,0.3049,911.2808,0.147597,-272.544482,-272.536998,-272.536054,-272.575756,28.164,-1640.526899132,-1650.940410987,-1660.424582013,-1529.406977903 -gdb_1949,CC1CC(C1)C#N,8.13555,1.47874,1.38975,4.3248,65.32,-0.3031,0.0307,0.3338,884.2992,0.1375,-288.653294,-288.646192,-288.645248,-288.684412,25.976,-1560.2032370961,-1569.967277136,-1578.858452157,-1455.3627984301 -gdb_1950,CC1CC(N1)C#N,8.68697,1.5115,1.416,4.9629,61.78,-0.2491,0.0181,0.2672,857.3534,0.126064,-304.691748,-304.684761,-304.683817,-304.722776,25.318,-1435.7292968381,-1444.67632016,-1452.974499176,-1337.2097563291 -gdb_1951,CC1CC(O1)C#C,8.53206,1.55615,1.46178,1.7829,63.48,-0.2522,0.026,0.2782,851.7717,0.12356,-308.467642,-308.460336,-308.459392,-308.499218,26.488,-1455.9758747231,-1464.723350183,-1473.021529199,-1358.160399312 -gdb_1952,CC1CC(O1)C#N,8.46064,1.57516,1.48102,4.4437,58.19,-0.2781,0.0038,0.2819,823.6716,0.113284,-324.573632,-324.566693,-324.565749,-324.604927,24.444,-1373.881382289,-1381.969973299,-1389.67515631,-1282.266950816 -gdb_1953,CN1CC(C1)C#N,7.72364,1.5112,1.45166,3.6113,62.74,-0.2348,0.0245,0.2593,853.6152,0.125823,-304.686811,-304.679865,-304.678921,-304.71775,24.908,-1432.631284905,-1441.604036096,-1449.902215112,-1334.055896095 -gdb_1954,OC1CC(C1)C#C,6.78626,1.55044,1.52269,1.4885,62.85,-0.2555,0.0467,0.3022,831.0734,0.124204,-308.469081,-308.461956,-308.461012,-308.500053,26.835,-1456.878860174,-1465.739914763,-1474.038093779,-1358.684369327 -gdb_1955,OC1CC(C1)C#N,7.11335,1.56205,1.51535,3.4877,57.94,-0.2768,0.0312,0.308,807.4133,0.113854,-324.577613,-324.570767,-324.569823,-324.608547,24.798,-1376.379495618,-1384.526444965,-1392.231627976,-1284.538533396 -gdb_1956,CC1CC(C1)C=O,7.45043,1.39811,1.34015,3.0097,65.49,-0.245,-0.0211,0.2238,930.7486,0.147503,-309.722373,-309.714878,-309.713934,-309.754416,26.943,-1615.479249888,-1625.885231635,-1635.369402661,-1504.585859408 -gdb_1957,CC1CC(O1)C=O,7.74872,1.5955,1.45819,2.1092,57.62,-0.2428,-0.0304,0.2124,839.2452,0.123321,-345.646965,-345.639631,-345.638687,-345.679153,25.381,-1431.8268183671,-1440.5560960661,-1448.854275082,-1334.139354792 -gdb_1958,CC1CN(C1)C=O,7.31115,1.54713,1.40089,4.3386,63.33,-0.2386,0.0278,0.2664,879.5528,0.136847,-325.790782,-325.783318,-325.782374,-325.823431,25.699,-1509.802341725,-1519.338595998,-1528.229771019,-1405.6665956661 -gdb_1959,OC1CC(C1)C=O,8.09937,1.41001,1.34165,2.352,58.03,-0.2509,-0.0229,0.228,878.0989,0.123924,-345.646914,-345.639701,-345.638757,-345.67851,25.835,-1431.794815408,-1440.6000216961,-1448.898200712,-1333.735866505 -gdb_1960,C1C(CN1C=O)O,7.86939,1.55277,1.3938,5.0584,56.39,-0.2411,0.0243,0.2654,834.4061,0.113161,-361.712798,-361.705598,-361.704654,-361.745193,24.546,-1324.53344702,-1332.457630672,-1340.162813683,-1233.353251775 -gdb_1961,CN=C1CC(C)O1,6.98282,1.65194,1.46159,2.3552,64.23,-0.2449,0.0348,0.2797,872.6199,0.135949,-325.781161,-325.773546,-325.772601,-325.813146,26.737,-1503.765077636,-1513.20657805,-1522.097125562,-1399.212665601 -gdb_1962,CCC1CC(=N)O1,6.85766,1.62409,1.43308,2.8517,62.59,-0.2592,0.0306,0.2898,871.1532,0.136814,-325.787161,-325.779995,-325.779051,-325.818536,26.07,-1507.5301316361,-1517.253383591,-1526.144558612,-1402.5949391111 -gdb_1963,CCC1CC(=O)C1,7.52443,1.42914,1.27779,2.9522,64.9,-0.2392,-0.0162,0.223,946.2511,0.147052,-309.735489,-309.727948,-309.727004,-309.767494,27.467,-1623.709657932,-1634.0867742651,-1643.570945291,-1512.79242211 -gdb_1964,CCC1CC(=O)N1,7.16538,1.53135,1.36524,3.894,61.85,-0.2462,0.0378,0.284,894.6601,0.136738,-325.808333,-325.800958,-325.800014,-325.840001,26.64,-1520.8157521841,-1530.407854758,-1539.299029779,-1416.064419796 -gdb_1965,CCC1CC(=O)O1,6.91956,1.63045,1.44116,4.1185,57.54,-0.2734,0.0127,0.2862,849.9582,0.12481,-345.692143,-345.685151,-345.684206,-345.723385,25.061,-1460.176419969,-1469.1203057461,-1477.417857253,-1361.8953328801 -gdb_1966,CCN1CC(=O)C1,8.12337,1.50529,1.33845,2.653,62.33,-0.2298,-0.0228,0.2071,897.3438,0.13542,-325.767721,-325.760417,-325.759472,-325.79919,26.33,-1495.331356676,-1504.968012389,-1513.858559901,-1390.455149997 -gdb_1967,COC1CC(=O)C1,8.2862,1.51186,1.35316,2.968,58.38,-0.2422,-0.0209,0.2212,872.3949,0.123071,-345.650105,-345.642843,-345.641899,-345.681734,25.861,-1433.797196627,-1442.571654974,-1450.86983399,-1335.758955521 -gdb_1968,OCC1CC(=N)O1,6.9034,1.67937,1.47296,1.2437,55.23,-0.2659,0.021,0.2869,807.6631,0.113694,-361.707841,-361.701076,-361.700132,-361.738859,24.5,-1321.422884907,-1329.6200349741,-1337.325217985,-1229.378609769 -gdb_1969,C1C(CC1=O)CO,7.64253,1.46646,1.31063,3.483,57.88,-0.2404,-0.0177,0.2227,882.5778,0.12355,-345.655968,-345.648615,-345.647671,-345.688146,26.192,-1437.476281894,-1446.1936369221,-1454.491815938,-1339.782543229 -gdb_1970,OCC1CC(=O)N1,7.37564,1.55802,1.38055,2.1305,54.52,-0.2545,0.0242,0.2787,837.9924,0.113556,-361.728293,-361.721276,-361.720332,-361.759573,25.178,-1334.2566989751,-1342.295716774,-1350.000899785,-1242.376831195 -gdb_1971,OCC1CC(=O)O1,7.00548,1.68055,1.47742,2.8699,50.3,-0.2796,0.0025,0.2821,788.3577,0.10167,-381.612648,-381.606056,-381.605112,-381.643529,23.492,-1273.959359165,-1281.3765155451,-1288.488702551,-1188.566679427 -gdb_1972,CC1CC(CO)C1,6.72748,1.36017,1.25615,1.2181,68.05,-0.2607,0.0784,0.3391,1002.5383,0.171293,-310.90878,-310.900748,-310.899803,-310.941019,29.493,-1732.108700137,-1743.9548150391,-1754.624350566,-1607.967339649 -gdb_1973,CC1CC(CO)O1,5.27803,1.69725,1.54148,2.6241,60.43,-0.2462,0.0758,0.322,853.6911,0.148037,-346.839066,-346.831517,-346.830573,-346.871068,27.402,-1552.0293048621,-1562.4007736141,-1571.88494464,-1440.854162841 -gdb_1974,CCC1CC(C)C1,6.49486,1.34605,1.24074,0.1113,75.11,-0.2798,0.089,0.3688,1060.4553,0.194759,-274.988525,-274.980298,-274.979354,-275.020849,30.76,-1918.482638191,-1931.984121835,-1943.840276881,-1781.279677868 -gdb_1975,CCC1CC(C)O1,5.53078,1.58312,1.45144,1.5092,67.98,-0.2395,0.0916,0.3312,935.7818,0.17085,-310.917273,-310.909253,-310.908309,-310.94974,29.154,-1737.4381340741,-1749.291779084,-1759.96194212,-1613.4398456381 -gdb_1976,CCC1CC(O)C1,6.6949,1.36325,1.25272,1.3826,67.86,-0.2525,0.0787,0.3311,1004.381,0.171229,-310.912991,-310.905014,-310.90407,-310.945115,29.583,-1734.751140536,-1746.631768433,-1757.301931469,-1610.537616513 -gdb_1977,COC1CC(C)C1,7.02721,1.42119,1.31443,1.0893,68.5,-0.2433,0.0869,0.3303,983.4652,0.170887,-310.904876,-310.896892,-310.895948,-310.937038,29.118,-1729.658905001,-1741.535140335,-1752.205303371,-1605.46922632 -gdb_1978,COC1CC(O)C1,4.49144,2.00149,1.83804,2.4305,60.71,-0.2487,0.0775,0.3261,774.6266,0.147939,-346.827596,-346.820264,-346.81932,-346.858807,27.341,-1544.8317766321,-1555.339414837,-1564.823585863,-1433.160274992 -gdb_1979,CN1CC(C1)OC,7.55745,1.51368,1.39077,1.5764,65.87,-0.2074,0.0875,0.2949,927.1837,0.159007,-326.934987,-326.927108,-326.926163,-326.966983,28.049,-1599.949657156,-1611.002600682,-1621.079140204,-1482.033185948 -gdb_1980,OCC1CC(O)C1,6.95818,1.37685,1.26766,1.8343,60.87,-0.254,0.0759,0.3299,947.1788,0.147771,-346.833271,-346.825496,-346.824551,-346.865288,28.311,-1548.3928902071,-1558.622541925,-1568.106085442,-1437.227160821 -gdb_1981,CC(=N)OC1CC1,6.30064,1.67762,1.44885,2.1399,61.95,-0.261,0.0337,0.2946,866.8092,0.135873,-325.770105,-325.762584,-325.76164,-325.801999,27.037,-1496.827338132,-1506.327824392,-1515.218999413,-1392.217822778 -gdb_1982,CC(=O)CC1CC1,5.34125,1.56122,1.3846,2.6593,64.63,-0.2366,-0.0084,0.2282,914.8221,0.146878,-309.727603,-309.719627,-309.718683,-309.761177,28.05,-1618.761121958,-1628.865271876,-1638.349442902,-1508.828447757 -gdb_1983,CC(=O)CC1CN1,5.81495,1.59429,1.35508,2.5275,61.14,-0.2427,-0.0164,0.2263,887.9112,0.135744,-325.766945,-325.759193,-325.758249,-325.799808,27.055,-1494.8444096921,-1504.199941373,-1513.091116394,-1390.842950559 -gdb_1984,CC(=O)CC1CO1,6.4653,1.46215,1.35247,3.3679,57.74,-0.2487,-0.0144,0.2343,910.2191,0.122566,-345.651109,-345.643369,-345.642425,-345.6841,26.453,-1434.4272156631,-1442.901724708,-1451.199903724,-1337.243641815 -gdb_1985,CC(=O)CN1CC1,5.76194,1.58148,1.44439,2.5562,61.56,-0.2389,-0.0104,0.2285,876.144,0.13489,-325.760915,-325.753121,-325.752176,-325.793848,27.085,-1491.0605304221,-1500.389706725,-1509.280254237,-1387.102996919 -gdb_1986,CC(=O)NC1CC1,6.49401,1.59682,1.38628,3.4271,61.82,-0.2378,0.0338,0.2717,894.1601,0.135915,-325.797299,-325.789334,-325.78839,-325.830694,27.6,-1513.891817878,-1523.113690142,-1532.004865163,-1410.224193533 -gdb_1987,CC(=O)OC1CC1,6.58685,1.60765,1.43529,1.836,58.33,-0.266,0.0164,0.2825,869.4901,0.123256,-345.676156,-345.668462,-345.667517,-345.709632,26.283,-1450.144433586,-1458.647808045,-1466.945359552,-1353.265201603 -gdb_1988,C1CC1CC(=O)N,6.47582,1.54091,1.31938,3.8081,60.83,-0.236,0.0379,0.2738,899.1938,0.136643,-325.800699,-325.792947,-325.792003,-325.833231,27.748,-1516.025348478,-1525.380880159,-1534.27205518,-1411.816183866 -gdb_1989,NC(=O)CC1CN1,6.66628,1.60444,1.37235,2.5886,57.33,-0.2423,0.0312,0.2735,854.1692,0.125986,-341.84119,-341.833846,-341.832901,-341.873047,26.408,-1392.829644053,-1401.552019153,-1409.84957066,-1294.574284833 -gdb_1990,NC(=O)CC1CO1,6.61115,1.67245,1.42544,3.1767,53.99,-0.2423,0.0284,0.2707,818.7639,0.113328,-361.725394,-361.718223,-361.717279,-361.757171,25.498,-1332.437550384,-1340.379931797,-1348.085114808,-1240.869554577 -gdb_1991,C1CN1CC(=O)N,6.43404,1.58894,1.44417,3.4827,58.06,-0.2366,0.0389,0.2756,848.4204,0.125268,-341.836348,-341.828981,-341.828037,-341.868258,26.374,-1389.791245475,-1398.499187868,-1406.797366884,-1291.569144232 -gdb_1992,C1CC1NC(=O)N,6.69202,1.6482,1.41819,3.7334,57.85,-0.2387,0.0552,0.2939,851.1394,0.125493,-341.85849,-341.850857,-341.849913,-341.890788,27.301,-1403.685549753,-1412.226574752,-1420.524753768,-1305.706922002 -gdb_1993,C1CC1OC(=O)N,6.82639,1.6499,1.46856,2.3559,54.31,-0.265,0.0562,0.3212,828.8,0.113187,-361.740252,-361.733043,-361.732099,-361.772159,25.817,-1341.761079106,-1349.679615177,-1357.384798188,-1250.274659469 -gdb_1994,[O-]C(=O)CC1C[NH2+]1,6.58416,1.72437,1.46603,5.7371,53.84,-0.2533,0.0213,0.2746,801.0763,0.114635,-361.724921,-361.71833,-361.717386,-361.755825,23.818,-1332.140738627,-1340.44707526,-1348.152258271,-1240.024927463 -gdb_1995,CC(C)CC1CC1,5.24862,1.356,1.24792,0.0808,74.76,-0.2696,0.0861,0.3557,1063.9931,0.194216,-274.982322,-274.973806,-274.972862,-275.015169,31.65,-1914.590199864,-1927.9103334071,-1939.766488453,-1777.715426748 -gdb_1996,CC(C)CC1CO1,5.69889,1.48004,1.27191,1.6994,67.79,-0.2627,0.0884,0.3512,987.1741,0.17019,-310.905786,-310.897508,-310.896564,-310.93844,29.939,-1730.229938191,-1741.9216858791,-1752.591848915,-1606.3489939381 -gdb_1997,CC(C)CN1CC1,5.40145,1.43993,1.3227,1.0589,72.03,-0.2301,0.0884,0.3185,1005.0328,0.182393,-291.017433,-291.009082,-291.008138,-291.050031,30.6,-1788.018497019,-1800.552989294,-1811.816148335,-1657.364848129 -gdb_1998,CC(C)OC1CC1,5.51613,1.59635,1.34612,1.0281,68.37,-0.2346,0.089,0.3236,954.8802,0.169742,-310.902683,-310.894404,-310.89346,-310.935305,30.379,-1728.282777764,-1739.973897943,-1750.644060979,-1604.3817532231 -gdb_1999,CC(O)CC1CC1,5.8156,1.47446,1.27412,1.5085,67.91,-0.2587,0.0745,0.3332,988.001,0.170524,-310.907823,-310.899513,-310.898569,-310.940519,30.518,-1731.508174024,-1743.179841424,-1753.85000446,-1607.653585149 -gdb_2000,CC(O)CC1CO1,5.94632,1.41037,1.30468,1.4179,60.9,-0.2585,0.0711,0.3296,959.9123,0.146603,-346.832253,-346.82418,-346.823235,-346.864816,28.804,-1547.754086045,-1557.796740081,-1567.280283598,-1436.930976573 -gdb_2001,CC(O)CN1CC1,5.90365,1.56167,1.33416,2.1208,64.8,-0.2291,0.0703,0.2995,936.0565,0.1588,-326.941692,-326.933626,-326.932682,-326.973925,29.445,-1604.157105001,-1615.092704344,-1625.169871375,-1486.389353426 -gdb_2002,C#CC12CC(C1)C2,6.21612,2.01519,2.01511,0.6199,68.61,-0.2575,0.0461,0.3036,703.5632,0.12584,-271.300649,-271.294643,-271.293699,-271.330151,24.014,-1487.862117049,-1497.425981718,-1505.724160734,-1389.001211644 -gdb_2003,C#CC12CC(C1)O2,6.46389,2.0966,2.07997,1.9161,61.1,-0.241,0.0143,0.2553,662.2897,0.100947,-307.209274,-307.203358,-307.202413,-307.238732,23.072,-1294.190249325,-1302.032856807,-1309.144416304,-1208.4166716241 -gdb_2004,C#CC12CN(C1)C2,6.6151,1.99851,1.99845,1.3361,64.31,-0.2429,0.0352,0.2782,689.1253,0.114332,-287.322957,-287.317069,-287.316125,-287.352424,23.092,-1353.256416477,-1362.0051469551,-1369.710329966,-1260.750922224 -gdb_2005,N#CC12CC(C1)C2,6.19821,2.0418,2.04169,4.2071,62.9,-0.3107,0.0253,0.3361,678.8012,0.115732,-287.407788,-287.40215,-287.401205,-287.437115,21.862,-1406.488632456,-1415.394240184,-1423.098795686,-1313.895286943 -gdb_2006,N#CC12CC(C1)N2,6.33166,2.08679,2.0783,4.3149,59.37,-0.2625,0.0066,0.2691,656.4934,0.103987,-303.437471,-303.431903,-303.430958,-303.466758,21.287,-1276.510810759,-1284.571163864,-1291.682723361,-1190.269738853 -gdb_2007,N#CC12CC(C1)O2,6.45255,2.12477,2.1067,4.4634,55.54,-0.266,-0.0089,0.2571,638.5017,0.090627,-323.312375,-323.306806,-323.305861,-323.341661,21.035,-1210.28288339,-1217.454056242,-1223.972619734,-1130.778748108 -gdb_2008,N#CC12CN(C1)C2,6.58704,2.02216,2.02202,2.2787,58.82,-0.2625,0.0136,0.2761,665.0279,0.104034,-303.428586,-303.423028,-303.422084,-303.457907,21.087,-1270.935393294,-1279.002021489,-1286.114208495,-1184.715656694 -gdb_2009,O=CC12CC(C1)C2,5.74265,2.08374,2.02612,2.74,62.46,-0.2461,-0.0278,0.2183,691.0499,0.125734,-308.475489,-308.469386,-308.468442,-308.505736,22.871,-1460.899937846,-1470.402306633,-1478.700485649,-1362.250502974 -gdb_2010,O=CC12CC(C1)O2,5.93688,2.13799,2.09202,2.2231,54.87,-0.2522,-0.0431,0.2091,652.3392,0.100545,-344.385047,-344.378878,-344.377934,-344.416181,22.114,-1267.813536019,-1275.496756215,-1282.608943221,-1182.83563973 -gdb_2011,O=CC12CN(C1)C2,6.06376,2.06932,2.01093,1.7059,58.35,-0.2297,-0.0392,0.1905,676.247,0.114069,-324.495988,-324.489969,-324.489025,-324.526253,22.096,-1325.1590734931,-1333.824972783,-1341.530155794,-1232.89830775 -gdb_2012,CCC12CC(C1)C2,5.18386,1.99081,1.91531,0.2264,71.65,-0.2866,0.0912,0.3778,784.7641,0.172823,-273.743311,-273.736471,-273.735527,-273.774027,26.71,-1764.951266179,-1777.545999318,-1788.216162354,-1640.110233156 -gdb_2013,CCC12CC(C1)O2,5.36199,2.10073,2.00897,1.7381,64.35,-0.2308,0.0933,0.3241,734.8427,0.148106,-309.658574,-309.651808,-309.650863,-309.689207,25.842,-1575.444803197,-1586.3082390051,-1595.791782522,-1463.6666250271 -gdb_2014,CCC12CN(C1)C2,5.43677,1.97945,1.90209,2.0193,67.67,-0.2238,0.0776,0.3015,769.9586,0.161268,-289.766576,-289.759826,-289.758882,-289.79732,25.879,-1630.94609172,-1642.708120416,-1652.785287447,-1512.5000029161 -gdb_2015,COC12CC(C1)C2,5.40232,2.15272,2.08148,1.0894,64.62,-0.2482,0.0959,0.3441,715.9322,0.149106,-309.661518,-309.654982,-309.654038,-309.691913,25.083,-1577.292189693,-1588.299952571,-1597.784123597,-1465.364664381 -gdb_2016,COC12CN(C1)C2,5.66943,2.13918,2.06663,1.7476,60.99,-0.243,0.0781,0.3211,701.4155,0.137544,-325.687098,-325.680635,-325.679691,-325.717535,24.235,-1444.739698569,-1454.904089351,-1463.795264372,-1339.215902602 -gdb_2017,OCC12CC(C1)C2,5.35352,2.03795,1.95908,1.3849,64.86,-0.2638,0.0744,0.3382,733.8702,0.149398,-309.662433,-309.655798,-309.654854,-309.692957,25.419,-1577.866360428,-1588.811999915,-1598.296170941,-1466.019783777 -gdb_2018,OCC12CC(C1)O2,5.50883,2.16849,2.07586,2.0858,57.13,-0.2433,0.0763,0.3196,679.9535,0.125078,-345.579201,-345.572843,-345.571899,-345.609389,24.234,-1389.3042984911,-1398.646024974,-1406.94420399,-1290.361816916 -gdb_2019,OCC12CN(C1)C2,5.62052,2.02689,1.94642,2.977,60.9,-0.2247,0.0665,0.2913,718.6605,0.137845,-325.685245,-325.678707,-325.677763,-325.715786,24.584,-1443.5769243921,-1453.694251999,-1462.58542702,-1338.118389361 -gdb_2020,N=C1CC2(CC2)O1,7.80016,1.90068,1.76453,2.6952,59.69,-0.2499,0.0278,0.2777,728.0368,0.113588,-324.558989,-324.552833,-324.551889,-324.588867,23.568,-1364.692768002,-1373.272698559,-1380.97788157,-1272.189156276 -gdb_2021,C1CC12CC(=O)C2,7.33597,1.77593,1.64799,2.7568,61.69,-0.2414,-0.0207,0.2208,769.4955,0.124057,-308.511094,-308.504529,-308.503585,-308.542113,24.802,-1483.242395791,-1492.45485542,-1500.753034436,-1385.077397867 -gdb_2022,C1CC12CC(=O)N2,7.88001,1.82132,1.69926,3.7355,58.95,-0.2402,0.0366,0.2768,740.9905,0.113406,-324.580266,-324.573809,-324.572865,-324.610643,24.278,-1378.044276995,-1386.435327343,-1394.140510354,-1285.85379226 -gdb_2023,C1CC12CC(=O)O2,7.89837,1.90648,1.77464,4.036,54.55,-0.2756,0.0098,0.2854,708.1423,0.101585,-344.463502,-344.457523,-344.456579,-344.493247,22.537,-1317.0447546141,-1324.84720152,-1331.959388526,-1231.1952483241 -gdb_2024,C1C(=O)CC12CN2,7.59876,1.79373,1.66031,2.5522,58.1,-0.2424,-0.026,0.2165,746.2553,0.112831,-324.5518,-324.545426,-324.544482,-324.582384,23.914,-1360.1816058011,-1368.624739396,-1376.329922407,-1268.121015429 -gdb_2025,C1C(=O)CC12CO2,7.85263,1.80391,1.66532,2.15,54.39,-0.248,-0.0309,0.2171,728.8313,0.099981,-344.434438,-344.42818,-344.427235,-344.464832,23.226,-1298.806833038,-1306.434204933,-1313.54576443,-1213.3645800891 -gdb_2026,CC1CC2(C1)CC2,6.69181,1.65791,1.57716,0.2114,72.09,-0.2599,0.0919,0.3518,873.4104,0.171912,-273.764673,-273.757455,-273.756511,-273.795635,28.048,-1778.356113437,-1790.713648174,-1801.38381121,-1653.669447628 -gdb_2027,CC1CC2(CC2)O1,6.56132,1.82095,1.75114,1.5529,64.82,-0.2227,0.0868,0.3096,795.7389,0.147643,-309.691365,-309.684336,-309.683392,-309.7224,26.682,-1596.0214508161,-1606.719851757,-1616.204022783,-1484.495531264 -gdb_2028,CC1CC2(CO2)C1,7.10062,1.6816,1.5918,1.9269,64.62,-0.2566,0.0786,0.3352,831.7555,0.147951,-309.691463,-309.684523,-309.683579,-309.722221,26.403,-1596.082946698,-1606.8371959401,-1616.321366966,-1484.383207153 -gdb_2029,CN1CC2(C1)CN2,7.35255,1.74079,1.64499,1.9136,65.74,-0.2111,0.0771,0.2882,811.8362,0.14888,-305.838224,-305.831278,-305.830334,-305.868914,26.104,-1527.301685208,-1538.051541887,-1547.535712913,-1415.199084885 -gdb_2030,CN1CC2(C1)CO2,7.5801,1.75276,1.65057,2.3196,61.97,-0.2155,0.0814,0.2969,793.8334,0.136024,-325.721011,-325.71415,-325.713206,-325.751678,25.42,-1466.020411286,-1475.935053486,-1484.826228507,-1360.640942389 -gdb_2031,C1CC12CC(C2)O,6.95286,1.66776,1.5881,1.3878,64.49,-0.2562,0.0794,0.3356,822.7533,0.148418,-309.68941,-309.682493,-309.681548,-309.720043,26.842,-1594.794670721,-1605.56335267,-1615.046896187,-1483.016492551 -gdb_2032,OC1CC2(CN2)C1,7.17717,1.6817,1.59693,1.2634,60.86,-0.2419,0.0757,0.3175,799.6855,0.13718,-325.731549,-325.724788,-325.723843,-325.76209,25.948,-1472.633101128,-1482.610494228,-1491.50104174,-1367.174566097 -gdb_2033,OC1CC2(CO2)C1,7.37418,1.69002,1.60135,0.6604,57.07,-0.2567,0.0696,0.3262,782.2759,0.124334,-345.615042,-345.608376,-345.607431,-345.645545,25.253,-1411.7948485601,-1420.943302271,-1429.240853778,-1313.05003232 -gdb_2034,CC1(C)CC2CC12,4.21789,2.42461,2.15648,0.221,70.62,-0.2499,0.0907,0.3406,731.4611,0.171706,-273.762561,-273.755461,-273.754517,-273.792799,28.402,-1777.030814429,-1789.4623952281,-1800.132558264,-1651.889832104 -gdb_2035,CC1(C)CC2NC12,4.27598,2.47731,2.19304,1.5782,67.38,-0.225,0.0879,0.3129,708.1312,0.160203,-289.802108,-289.795116,-289.794172,-289.832282,27.698,-1653.242741508,-1664.8529130261,-1674.930080057,-1534.4389725741 -gdb_2036,CC1(C)CC2OC12,4.3198,2.50673,2.2171,1.8126,63.3,-0.2495,0.0875,0.337,689.5641,0.147343,-309.686348,-309.679417,-309.678472,-309.716532,27.007,-1592.873238163,-1603.6331349861,-1613.116678503,-1480.813308452 -gdb_2037,CC1(C)CN2CC12,4.38412,2.44968,2.16614,1.647,66.82,-0.229,0.0814,0.3104,711.3698,0.160172,-289.799552,-289.792565,-289.791621,-289.829761,27.458,-1651.638828504,-1663.2521375671,-1673.329304598,-1532.8570223851 -gdb_2038,CC1(C)OC2CC12,4.47052,2.54749,2.25487,1.5845,63.49,-0.2303,0.0903,0.3206,684.2127,0.14714,-309.685148,-309.678177,-309.677232,-309.715353,27.226,-1592.1202273631,-1602.855023826,-1612.338567343,-1480.073475341 -gdb_2039,CC1(O)CC2CC12,4.38768,2.46016,2.2053,1.1329,63.59,-0.2432,0.0776,0.3208,689.526,0.1478,-309.689595,-309.682688,-309.681743,-309.719705,27.39,-1594.910759886,-1605.685716925,-1615.169260442,-1482.804394509 -gdb_2040,CC1(O)CC2NC12,4.43951,2.51745,2.2454,0.6162,60.27,-0.2287,0.0763,0.3049,665.9303,0.13635,-325.728744,-325.72194,-325.720996,-325.758796,26.681,-1470.872938383,-1480.823348596,-1489.714523617,-1365.107551451 -gdb_2041,CC1(O)CC2OC12,4.48153,2.55077,2.2725,1.8127,56.28,-0.2542,0.0708,0.325,647.2123,0.123495,-345.61222,-345.60548,-345.604536,-345.642279,25.975,-1410.024018162,-1419.126036207,-1427.424215223,-1311.000587926 -gdb_2042,CC1(O)CN2CC12,4.57056,2.4829,2.21724,2.551,59.86,-0.2286,0.0684,0.297,669.6086,0.136195,-325.725266,-325.718471,-325.717527,-325.755329,26.471,-1468.690462081,-1478.646519875,-1487.537694896,-1362.931977748 -gdb_2043,CC1(C)C2CC1C2,4.11966,2.81542,2.13361,0.1122,71.5,-0.2809,0.0939,0.3748,710.3744,0.172378,-273.732431,-273.725484,-273.72454,-273.76293,27.483,-1758.123968259,-1770.651557935,-1781.321720971,-1633.146765783 -gdb_2044,CC1(C)C2CC1O2,4.21553,2.90709,2.1646,1.8593,64.1,-0.2346,0.0917,0.3264,674.4208,0.147654,-309.649998,-309.64326,-309.642316,-309.680057,26.489,-1570.063286013,-1580.944292073,-1590.428463099,-1457.924917677 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-gdb_2157,CC1CCOC1=N,3.40428,3.10914,1.93664,3.015,61.24,-0.254,0.0303,0.2843,703.3651,0.13862,-325.805781,-325.799054,-325.79811,-325.836428,24.931,-1519.2143492161,-1529.2130776221,-1538.104252643,-1413.8223301391 -gdb_2158,CC1CCOC1=O,3.66057,3.0529,1.77911,4.1989,56.53,-0.2629,0.015,0.2779,707.4326,0.126345,-345.710017,-345.703435,-345.702491,-345.740519,24.047,-1471.392515835,-1480.5936803021,-1488.891859318,-1372.647072086 -gdb_2159,CC1COCC1=O,3.66433,2.93351,1.74432,1.7816,56.75,-0.2424,-0.0247,0.2177,714.6572,0.125,-345.678211,-345.671405,-345.670461,-345.709025,24.636,-1451.433964581,-1460.494567032,-1468.792746048,-1352.88430364 -gdb_2160,CC1OCCC1=O,3.43606,3.13588,1.88416,1.7119,56.66,-0.2422,-0.0251,0.2171,692.8027,0.12495,-345.680831,-345.67403,-345.673086,-345.711706,24.719,-1453.0780381611,-1462.141778157,-1470.439957173,-1354.566655269 -gdb_2161,CC1OCOC1=N,3.57382,3.26867,1.96367,1.7241,54.25,-0.2689,0.0189,0.2878,662.3345,0.114285,-361.729115,-361.722539,-361.721595,-361.759768,23.502,-1334.772511373,-1343.088260641,-1350.793443652,-1242.49919545 -gdb_2162,CC1OCOC1=O,3.57354,3.32165,1.96525,2.7333,49.55,-0.2742,0.0009,0.2751,646.5752,0.102021,-381.630276,-381.623783,-381.622839,-381.661018,22.584,-1285.021087817,-1292.500367588,-1299.612554594,-1199.541184328 -gdb_2163,CN1CCCC1=O,3.76539,2.98471,1.75121,3.6417,61.72,-0.2337,0.0377,0.2714,726.7783,0.138617,-325.830752,-325.823815,-325.822871,-325.861628,24.956,-1534.883876455,-1544.7508279711,-1553.642002992,-1429.635556939 -gdb_2164,CN1CCNC1=O,3.87419,3.13354,1.80854,3.8231,58.06,-0.2323,0.0627,0.295,693.8648,0.127706,-341.886905,-341.880196,-341.879252,-341.917425,24.201,-1421.516217988,-1430.637061303,-1438.935240319,-1322.421879235 -gdb_2165,CN1CCOC1=O,3.92324,3.19785,1.83245,4.7708,54.09,-0.2473,0.0552,0.3025,675.3106,0.115137,-361.764434,-361.757801,-361.756857,-361.795133,23.038,-1356.935501744,-1365.215482999,-1372.92066601,-1264.691051235 -gdb_2166,NC1CCOC1=O,3.68939,3.11031,1.79971,3.2035,52.83,-0.2438,0.0095,0.2533,681.764,0.115622,-361.752301,-361.745829,-361.744885,-361.78268,23.572,-1349.321935047,-1357.702945251,-1365.408128262,-1256.876681658 -gdb_2167,OC1CCCC1=O,3.76965,2.8961,1.75351,2.7236,56.55,-0.2511,-0.0276,0.2234,706.8248,0.125666,-345.687671,-345.681103,-345.680159,-345.718144,24.687,-1457.3701997211,-1466.580149314,-1474.87832833,-1358.606558211 -gdb_2168,OC1CCNC1=O,3.80515,3.0647,1.79907,3.7646,53.56,-0.2508,0.0249,0.2757,677.2732,0.115455,-361.758032,-361.751625,-361.75068,-361.788262,23.825,-1352.9181891261,-1361.339987415,-1369.044542917,-1260.379436896 -gdb_2169,OC1CCOC1=N,3.81949,3.11023,1.81928,2.6161,54.34,-0.2693,0.0189,0.2882,673.3919,0.115102,-361.73193,-361.725633,-361.724689,-361.762049,23.532,-1336.538949208,-1345.029773487,-1352.734956498,-1243.930543479 -gdb_2170,OC1CCOC1=O,3.83701,3.14546,1.83386,3.2874,49.46,-0.2735,0.001,0.2745,656.1992,0.102939,-381.632242,-381.626073,-381.625129,-381.662309,22.573,-1286.2547705111,-1293.937363198,-1301.049550204,-1200.351298447 -gdb_2171,OC1CNCC1=O,3.8518,2.93944,1.77902,2.1857,53,-0.234,-0.0338,0.2002,682.0474,0.114535,-361.721849,-361.715404,-361.71446,-361.752165,23.983,-1330.213030979,-1338.610983926,-1346.316166937,-1237.728244523 -gdb_2172,OC1COCC1=O,3.9049,2.99457,1.80086,0.9271,49.82,-0.2592,-0.0409,0.2183,662.1434,0.101658,-381.59931,-381.592966,-381.592022,-381.629578,23.1,-1265.5896441231,-1273.162422735,-1280.274609741,-1179.812301368 -gdb_2173,CC1CCCC1C,3.29579,2.61041,1.71473,0.1274,73.43,-0.2965,0.0785,0.375,830.2232,0.196419,-275.010289,-275.002547,-275.001603,-275.042396,29.683,-1932.139744067,-1945.945569576,-1957.801724622,-1794.800614291 -gdb_2174,CC1CCCC1O,3.59653,2.5718,1.89484,1.3559,66.53,-0.2603,0.0684,0.3287,764.9941,0.172695,-310.938583,-310.930911,-310.929967,-310.970575,28.595,-1750.810350864,-1762.882369006,-1773.552532042,-1626.513995653 -gdb_2175,CC1CCOC1C,3.43052,2.75893,1.8779,1.3727,66.68,-0.242,0.0788,0.3208,765.9276,0.172358,-310.935212,-310.927583,-310.926639,-310.967122,28.162,-1748.695018025,-1760.7940190541,-1771.46418209,-1624.3472070761 -gdb_2176,CC1COCC1C,3.40886,2.71166,1.73957,1.5735,66.26,-0.2442,0.0755,0.3197,785.7238,0.172695,-310.929561,-310.922046,-310.921102,-310.961572,27.987,-1745.148964666,-1757.3195017211,-1767.989664757,-1620.864532126 -gdb_2177,CC1COCC1O,3.72246,2.68778,1.90955,1.6936,59.79,-0.2408,0.0672,0.308,722.4396,0.148723,-346.856604,-346.849193,-346.848249,-346.887988,26.966,-1563.034557704,-1573.492622698,-1582.976793724,-1451.471615121 -gdb_2178,CC1OCCC1O,3.60229,2.86094,1.9743,2.6327,60.09,-0.2374,0.0646,0.302,710.8438,0.148667,-346.86045,-346.853109,-346.852165,-346.891775,27,-1565.4479573181,-1575.949947942,-1585.434118968,-1453.847991704 -gdb_2179,CC1OCOC1C,3.53708,2.95039,1.88725,1.314,59.91,-0.2495,0.0859,0.3354,724.3483,0.148462,-346.862839,-346.855561,-346.854617,-346.894191,26.546,-1566.9470763191,-1577.48860001,-1586.972771036,-1455.364053448 -gdb_2180,OC1CCCC1O,3.60712,2.7382,1.79845,0.7072,59.22,-0.252,0.0647,0.3167,732.0326,0.149853,-346.865438,-346.858287,-346.857343,-346.896859,26.8,-1568.57797221,-1579.199189544,-1588.68336057,-1457.03824746 -gdb_2181,OC1COCC1O,3.76038,2.8335,1.83757,1.593,52.27,-0.2502,0.0524,0.3026,686.9143,0.125991,-382.782251,-382.775391,-382.774446,-382.813451,25.095,-1380.044148178,-1389.070237634,-1397.367789141,-1281.480682039 -gdb_2182,CC1C(O)CC1=O,3.52738,2.6688,1.82504,3.3227,57.61,-0.2386,-0.0168,0.2218,719.9345,0.123285,-345.660459,-345.653031,-345.652087,-345.691978,26.825,-1440.294424813,-1448.964716666,-1457.262895682,-1342.187157717 -gdb_2183,CC1CC(=O)C1C,3.41178,2.57698,1.77682,2.803,64.22,-0.2358,-0.0148,0.221,768.4239,0.147105,-309.736479,-309.728874,-309.72793,-309.768068,27.943,-1624.330891842,-1634.6678475991,-1644.152018625,-1513.1526122761 -gdb_2184,CC1CC(=O)C1O,3.37617,2.7709,1.95842,2.1808,57.04,-0.25,-0.0271,0.2229,700.6485,0.123459,-345.659998,-345.652546,-345.651602,-345.691388,26.758,-1440.005143164,-1448.660374801,-1456.958553817,-1341.8169274071 -gdb_2185,CC1CC(=O)N1C,3.86842,2.49421,1.67658,3.7929,62.62,-0.2392,0.0405,0.2797,768.9361,0.136329,-325.808754,-325.801157,-325.800213,-325.840453,26.818,-1521.0799334731,-1530.532729049,-1539.42390407,-1416.3480538641 -gdb_2186,CC1N(C)CC1=O,3.90717,2.43065,1.6309,2.5704,62.21,-0.2291,-0.0213,0.2078,778.9351,0.134884,-325.771459,-325.763875,-325.762931,-325.802997,27.143,-1497.676985318,-1507.137938511,-1516.029113532,-1392.84407676 -gdb_2187,CC1NC(=O)C1C,3.95612,2.4364,1.71093,3.7455,61.29,-0.2416,0.039,0.2807,759.1269,0.136275,-325.809558,-325.801964,-325.80102,-325.841179,27.378,-1521.584450709,-1531.039128812,-1539.930303833,-1416.803625398 -gdb_2188,CC1NC(=O)C1O,4.07184,2.54646,1.81395,2.7306,54.2,-0.2494,0.0209,0.2703,701.4617,0.112759,-361.731388,-361.724011,-361.723067,-361.762805,26.068,-1336.19883933,-1344.011953889,-1351.7171369,-1244.404940283 -gdb_2189,CC1OC(=N)C1C,3.83395,2.55504,1.75926,2.7873,61.81,-0.2579,0.0309,0.2888,750.7001,0.136421,-325.788368,-325.781013,-325.780069,-325.819646,26.797,-1508.287534999,-1517.892187753,-1526.783362774,-1403.291474101 -gdb_2190,CC1OC(=N)C1N,3.82889,2.61094,1.79849,1.6311,58.28,-0.2475,0.0213,0.2688,723.7905,0.125617,-341.831947,-341.824619,-341.823675,-341.863249,26.422,-1387.0295783661,-1395.76199361,-1404.060172626,-1288.425951651 -gdb_2191,CC1OC(=N)C1O,4.0124,2.63389,1.84707,1.3941,54.81,-0.27,0.0136,0.2836,696.4122,0.112651,-361.710525,-361.703268,-361.702324,-361.741886,25.653,-1323.1071190631,-1330.995534702,-1338.700717713,-1231.278079512 -gdb_2192,CC1OC(=O)C1C,3.84376,2.57461,1.76901,4.1896,56.78,-0.2678,0.0133,0.281,732.6435,0.124405,-345.693035,-345.685824,-345.68488,-345.724222,25.78,-1460.7361579971,-1469.542619303,-1477.840798319,-1362.420557913 -gdb_2193,CC1OC(=O)C1N,3.84767,2.6213,1.80235,3.1797,53.3,-0.246,0.0039,0.2499,707.1464,0.113596,-361.735863,-361.728698,-361.727754,-361.767029,25.429,-1339.006942105,-1346.953088572,-1354.658271583,-1247.055538299 -gdb_2194,CC1OC(=O)C1O,4.0572,2.63134,1.84225,2.9275,49.93,-0.2659,-0.003,0.2629,681.6803,0.100613,-381.612946,-381.605844,-381.6049,-381.6442,24.633,-1274.1463568471,-1281.243483637,-1288.355670643,-1188.987737966 -gdb_2195,OC1CC(=O)C1O,3.5504,2.78274,1.94873,4.0868,50.32,-0.2346,-0.0261,0.2084,665.1631,0.100182,-381.582831,-381.575897,-381.574953,-381.613596,25.294,-1255.2489233121,-1262.4514716141,-1269.56365862,-1169.78345253 -gdb_2196,CC1CC(C)C1=O,4.03952,2.21376,1.63916,2.6203,64.71,-0.2335,-0.0142,0.2193,811.4194,0.146976,-309.739069,-309.731252,-309.730308,-309.771021,28.041,-1625.956140152,-1636.160064001,-1645.644235027,-1515.0056463531 -gdb_2197,CC1CC(O)C1=O,4.43937,2.22385,1.65766,2.2941,57.51,-0.2475,-0.0259,0.2217,759.9654,0.123533,-345.66052,-345.652979,-345.652035,-345.692086,26.779,-1440.3327028621,-1448.9320861981,-1457.230265214,-1342.2549286891 -gdb_2198,CC1CN(C)C1=O,4.21069,2.31738,1.65471,3.4935,62.9,-0.24,0.0387,0.2787,784.9313,0.136523,-325.806369,-325.798669,-325.797725,-325.83824,26.697,-1519.583324508,-1528.971486657,-1537.862661678,-1414.959376447 -gdb_2199,CC1NC(C)C1=O,3.82638,2.35032,1.71598,2.5618,61.64,-0.241,-0.0222,0.2188,778.6803,0.135525,-325.779568,-325.771919,-325.770975,-325.811299,27.383,-1502.765455799,-1512.1856209071,-1521.076795928,-1398.053656478 -gdb_2200,CC1OC(C)C1=O,3.57419,2.53247,1.82212,0.9851,57.86,-0.2511,-0.0299,0.2213,742.7165,0.122875,-345.661657,-345.654119,-345.653175,-345.693378,26.476,-1441.046180595,-1449.647446458,-1457.945625474,-1343.065670317 -gdb_2201,CN1CC(O)C1=O,4.30733,2.37859,1.67745,2.586,55.65,-0.244,0.0238,0.2678,737.3319,0.112938,-361.726166,-361.718687,-361.717743,-361.757895,25.479,-1332.921987332,-1340.671095973,-1348.376278984,-1241.323871093 -gdb_2202,OC1CC(O)C1=O,4.77857,2.26281,1.70441,1.0151,50.46,-0.2582,-0.0386,0.2196,703.6578,0.100187,-381.581478,-381.574371,-381.573427,-381.612486,25.358,-1254.3999036351,-1261.49389288,-1268.606079886,-1169.08691754 -gdb_2203,CC1C(O)CC1O,4.21475,2.21729,1.71126,2.6126,59.99,-0.2464,0.0678,0.3141,765.6238,0.14727,-346.837271,-346.829376,-346.828432,-346.868855,29.144,-1550.902926207,-1561.0572768451,-1570.541447871,-1439.465485424 -gdb_2204,CC1CC(C)C1C,4.01416,2.07428,1.61846,0.1391,74.19,-0.2775,0.08,0.3575,874.545,0.194624,-274.987123,-274.978912,-274.977968,-275.018819,31.376,-1917.602870573,-1931.114394361,-1942.970549407,-1780.005834598 -gdb_2205,CC1CC(C)C1O,3.12009,2.54906,1.95743,1.4024,66.36,-0.2489,0.0614,0.3103,776.9339,0.171064,-310.912788,-310.904742,-310.903798,-310.944517,30.163,-1734.623756209,-1746.461085985,-1757.131249021,-1610.1623661311 -gdb_2206,CC1CC(O)C1C,4.12659,2.13947,1.66289,1.3159,67.05,-0.251,0.0742,0.3251,819.7929,0.170964,-310.912796,-310.904739,-310.903794,-310.944433,30.263,-1734.6287762811,-1746.4592034581,-1757.128738985,-1610.109655375 -gdb_2207,CC1CC(O)C1O,4.3537,2.20686,1.74074,1.1573,59.9,-0.2467,0.0564,0.3031,765.9355,0.14793,-346.841762,-346.834126,-346.833182,-346.873175,28.492,-1553.7210691261,-1564.0379445951,-1573.522115621,-1442.176324304 -gdb_2208,CC1OC(C)C1C,3.65379,2.36165,1.77357,1.6289,67.15,-0.2377,0.0821,0.3199,807.0515,0.170548,-310.915918,-310.907806,-310.906862,-310.948151,29.831,-1736.587859379,-1748.383773561,-1759.053936597,-1612.442733837 -gdb_2209,CC1OC(C)C1O,3.70002,2.44779,1.85398,0.2336,60.12,-0.2487,0.0547,0.3035,755.893,0.146997,-346.841836,-346.833931,-346.832986,-346.87414,28.584,-1553.767504792,-1563.91558034,-1573.399123857,-1442.781870489 -gdb_2210,OC1CC(O)C1O,4.49993,2.30686,1.82287,2.9727,52.36,-0.2465,0.0533,0.2998,704.5716,0.124777,-382.768883,-382.761817,-382.760873,-382.799769,26.684,-1371.6556078661,-1380.5524304681,-1388.850609484,-1272.895103901 -gdb_2211,CC12CCC1CC2,3.39429,3.08162,2.18688,0.1272,70.47,-0.2572,0.0843,0.3415,714.1382,0.172445,-273.765811,-273.758822,-273.757877,-273.797156,27.046,-1779.070218679,-1791.5714529771,-1802.240988504,-1654.623888817 -gdb_2212,CC12CCC1CO2,3.6237,3.19459,2.27907,1.6443,63.48,-0.2366,0.0782,0.3148,667.264,0.148616,-309.692577,-309.685927,-309.684983,-309.722913,25.472,-1596.7819917241,-1607.718218576,-1617.202389602,-1484.817443381 -gdb_2213,CC12CCC1OC2,3.599,3.14612,2.23168,1.8333,63.45,-0.2382,0.0719,0.3101,672.7954,0.148765,-309.688639,-309.68199,-309.681046,-309.719025,25.334,-1594.3108612821,-1605.247715643,-1614.731886669,-1482.377688389 -gdb_2214,CC12COC1CO2,3.8296,3.26748,2.31662,1.4973,56.51,-0.2441,0.0603,0.3044,627.7238,0.124807,-345.612257,-345.605915,-345.604971,-345.64222,23.778,-1410.047235995,-1419.399002622,-1427.697181638,-1310.963564895 -gdb_2215,OC12CCC1CC2,3.44206,3.20206,2.24069,1.2177,63.23,-0.2444,0.0766,0.321,669.785,0.148619,-309.692095,-309.685244,-309.684299,-309.723696,26.073,-1596.479532386,-1607.289629929,-1616.773173446,-1485.308782928 -gdb_2216,OC12CCC1OC2,3.652,3.26886,2.285,2.4157,56.28,-0.2405,0.0584,0.2989,628.8657,0.124815,-345.612787,-345.606231,-345.605287,-345.643243,24.414,-1410.3798157651,-1419.597295466,-1427.895474482,-1311.605506602 -gdb_2217,CC12CCC1C2O,3.52347,2.80587,2.13625,1.2943,64.16,-0.2392,0.0778,0.317,703.03,0.148316,-309.68974,-309.682658,-309.681713,-309.720174,27.207,-1595.001748691,-1605.6668916551,-1615.150435172,-1483.09869623 -gdb_2218,CC12COC1C2O,3.82361,2.82753,2.15141,1.8343,56.46,-0.2338,0.059,0.2928,663.8801,0.124551,-345.603646,-345.596955,-345.596011,-345.633826,25.297,-1404.6437559961,-1413.776521982,-1422.074700998,-1305.696254349 -gdb_2219,CC12OCC1C2O,3.76375,2.88713,2.26359,1.7993,56.63,-0.233,0.0665,0.2995,652.5971,0.124552,-345.60818,-345.601516,-345.600572,-345.638285,25.337,-1407.488881802,-1416.638590531,-1424.936769547,-1308.49431698 -gdb_2220,CC1C2CCC12C,3.38628,2.72821,2.05233,0.2271,71.45,-0.2394,0.0916,0.331,754.5596,0.171811,-273.76442,-273.757051,-273.756107,-273.795136,28.482,-1778.19735366,-1790.460134538,-1801.130297574,-1653.356320637 -gdb_2221,CC1C2CCC12O,3.44373,2.80183,2.08965,1.252,63.9,-0.2432,0.0822,0.3255,709.7403,0.148127,-309.687405,-309.680274,-309.67933,-309.717929,27.409,-1593.5365151761,-1604.170910199,-1613.655081225,-1481.6899385251 -gdb_2222,CC1C2COC12C,3.63591,2.79649,2.16135,1.5474,64.28,-0.2277,0.0832,0.3109,705.2911,0.147728,-309.684108,-309.676964,-309.676019,-309.714703,26.959,-1591.467618003,-1602.093855409,-1611.577398926,-1479.665594491 -gdb_2223,CC1C2OCC12C,3.5915,2.78296,2.08,1.7883,64.1,-0.2284,0.0799,0.3083,714.6112,0.147788,-309.67984,-309.672685,-309.67174,-309.710496,26.876,-1588.789409591,-1599.408744398,-1608.892287915,-1477.025664128 -gdb_2224,CC1C2OCC12O,3.60653,2.89174,2.12636,1.1593,56.82,-0.2254,0.0633,0.2887,668.9154,0.124238,-345.601318,-345.59458,-345.593635,-345.631523,25.599,-1403.182915044,-1412.286188107,-1420.583739614,-1304.251101122 -gdb_2225,OC1C2CCC12O,3.567,2.89379,2.17424,1.1851,56.7,-0.2425,0.0728,0.3153,658.6981,0.124619,-345.61258,-345.605747,-345.604803,-345.642809,26.109,-1410.249921402,-1419.2935811101,-1427.591760126,-1311.333167696 -gdb_2226,OC1C2OCC12O,3.86004,2.92095,2.19271,1.1029,49.09,-0.2346,0.0545,0.2891,619.244,0.100897,-381.524347,-381.517963,-381.517019,-381.554215,24.164,-1218.549686956,-1226.097365208,-1233.209552214,-1132.521340601 -gdb_2227,CC12CC1C=CC2,4.61705,2.73373,2.15762,0.2494,68.57,-0.2226,0.0252,0.2478,678.0911,0.149559,-272.587059,-272.580724,-272.57978,-272.616667,25.381,-1667.244349825,-1678.378869521,-1687.863040547,-1555.078998602 -gdb_2228,CC12CC1N=CO2,4.96069,2.98196,2.33134,1.8088,56.61,-0.2423,0.018,0.2603,604.8805,0.114432,-324.57756,-324.571657,-324.570713,-324.606914,22.673,-1376.346237641,-1385.0849279751,-1392.790110986,-1283.5138111991 -gdb_2229,CC12CC=CC1N2,4.82261,2.75718,2.16838,1.5596,64.71,-0.2247,0.0093,0.2339,658.4089,0.138352,-288.630839,-288.624648,-288.623704,-288.660359,24.518,-1546.112522501,-1556.44822324,-1565.339398261,-1440.2693244531 -gdb_2230,CC12CC=CC1O2,4.99766,2.77646,2.17986,1.8302,60.89,-0.2424,0.0043,0.2467,643.5451,0.125301,-308.513124,-308.506978,-308.506034,-308.542643,23.988,-1484.516239061,-1493.9916249611,-1502.289803977,-1385.409977637 -gdb_2231,OC12CC1C=CC2,4.73868,2.80991,2.20635,1.3468,61.35,-0.2267,0.0207,0.2474,633.4838,0.125898,-308.509272,-308.503236,-308.502292,-308.538578,24.263,-1482.099074393,-1491.643486283,-1499.941665299,-1382.859153552 -gdb_2232,CC12CC1CC=C2,4.59327,2.69953,2.15574,0.1828,68.85,-0.223,0.0254,0.2484,683.4703,0.149586,-272.587161,-272.5808,-272.579856,-272.616798,25.428,-1667.308355743,-1678.4265602051,-1687.910731231,-1555.161202281 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-gdb_2325,CN1CC1CC=O,4.96427,1.73717,1.43338,2.3417,61.64,-0.2324,-0.0248,0.2076,854.0564,0.13482,-325.7484,-325.740616,-325.739672,-325.78113,27.013,-1483.207255287,-1492.54270668,-1501.433881701,-1379.122337457 -gdb_2326,OC1CC1CC=O,5.88358,1.42951,1.34108,3.195,57.96,-0.2436,-0.0163,0.2274,900.9011,0.123081,-345.640072,-345.632412,-345.631468,-345.672881,26.687,-1427.50139883,-1436.026108595,-1444.324287611,-1330.203618344 -gdb_2327,OC1CC1NC=O,6.51154,1.58973,1.38458,4.3587,55.96,-0.2369,0.0338,0.2706,843.174,0.113016,-361.713179,-361.70594,-361.704996,-361.744995,25.736,-1324.7725279491,-1332.67223875,-1340.377421761,-1233.2290049931 -gdb_2328,OC1CC1OC=N,5.55339,1.7911,1.50964,2.6952,55.88,-0.2443,0.0132,0.2575,802.367,0.112139,-361.678341,-361.671016,-361.670071,-361.710355,25.766,-1302.911369407,-1310.757114434,-1318.461669936,-1211.492093233 -gdb_2329,OC1CC1OC=O,5.47302,1.85617,1.54037,3.5919,51.05,-0.2591,0.0002,0.2593,768.7283,0.099784,-381.580675,-381.573465,-381.572521,-381.612402,24.924,-1253.896013908,-1260.9253697261,-1268.037556732,-1169.034206784 -gdb_2330,CC1CC1CCO,5.76714,1.24382,1.12254,1.3012,67.96,-0.2608,0.0816,0.3424,1089.0458,0.170792,-310.903589,-310.895083,-310.894138,-310.936654,30.46,-1728.851300918,-1740.3999765541,-1751.069512081,-1605.228262864 -gdb_2331,CC1CN1CCO,5.83913,1.53565,1.34776,1.9839,64.6,-0.2281,0.0871,0.3152,932.8083,0.159357,-326.940002,-326.931886,-326.930942,-326.972857,29.17,-1603.096614791,-1614.000838684,-1624.078005715,-1485.719173814 -gdb_2332,CC1NC1CCO,6.07693,1.25263,1.14017,1.9442,64.73,-0.2433,0.0771,0.3205,1062.7557,0.159507,-326.947461,-326.939074,-326.938129,-326.980538,29.614,-1607.777204422,-1618.511373376,-1628.587912898,-1490.539070443 -gdb_2333,CC1OC1CCO,6.25042,1.2701,1.16627,0.842,61.09,-0.2601,0.0787,0.3388,1033.5414,0.146736,-346.831382,-346.823115,-346.822171,-346.864342,28.844,-1547.2075257061,-1557.128442996,-1566.612614022,-1436.633537307 -gdb_2334,CCCC1CC1C,5.59747,1.23311,1.11499,0.0937,75.23,-0.2615,0.0923,0.3538,1151.2167,0.194161,-274.983383,-274.974653,-274.973709,-275.016651,31.74,-1915.255986913,-1928.44183353,-1940.297988576,-1778.6453950861 -gdb_2335,CCCC1CC1O,5.73672,1.2745,1.15247,1.335,68.03,-0.2516,0.0821,0.3337,1082.3199,0.170647,-310.906004,-310.897632,-310.896688,-310.938859,30.426,-1730.366735153,-1741.999496995,-1752.669660031,-1606.611920209 -gdb_2336,CCCC1CN1C,5.22346,1.39639,1.22988,1.2192,71.85,-0.2198,0.0846,0.3043,1048.1442,0.182492,-291.01475,-291.006271,-291.005326,-291.047664,30.688,-1786.334890372,-1798.7890614951,-1810.051593027,-1655.879534326 -gdb_2337,CCCC1OC1C,6.06681,1.2573,1.15645,1.6906,68.37,-0.2566,0.0946,0.3511,1096.161,0.170159,-310.911406,-310.902926,-310.901982,-310.944548,30.111,-1733.756538771,-1745.321529641,-1755.991692677,-1610.18181891 -gdb_2338,CCCN1CC1C,5.83041,1.30786,1.17274,1.1213,72.2,-0.2195,0.0912,0.3107,1090.8615,0.182356,-291.017966,-291.00942,-291.008476,-291.050972,30.791,-1788.352959316,-1800.765087336,-1812.028246377,-1657.955334098 -gdb_2339,CCOC1CC1C,5.37569,1.46769,1.28926,0.9115,68.75,-0.24,0.093,0.3331,1007.1546,0.170037,-310.902708,-310.894273,-310.893329,-310.935642,30.171,-1728.298465489,-1739.891694264,-1750.5618573,-1604.593223756 -gdb_2340,CCOC1CC1O,5.26614,1.62664,1.40844,1.7566,61.15,-0.2277,0.0739,0.3016,906.1539,0.146713,-346.823312,-346.815373,-346.814428,-346.855689,28.659,-1542.143528076,-1552.270268318,-1561.753811835,-1431.20370193 -gdb_2341,CN1CC1CCO,5.38372,1.40548,1.23858,0.8187,64.67,-0.2226,0.0765,0.2991,989.5541,0.159134,-326.934805,-326.926564,-326.92562,-326.967473,29.392,-1599.835450518,-1610.661235786,-1620.738402817,-1482.340665358 -gdb_2342,COCC1CC1C,5.96095,1.31586,1.18791,1.0291,68.88,-0.248,0.0899,0.3379,1062.8097,0.170466,-310.895432,-310.886982,-310.886038,-310.92845,29.904,-1723.7327100051,-1735.316526145,-1745.986689181,-1600.080179028 -gdb_2343,COCC1CC1O,6.10425,1.36597,1.23324,1.1033,61.59,-0.2444,0.0793,0.3236,993.3082,0.146899,-346.818246,-346.810113,-346.809169,-346.850984,28.62,-1538.964567482,-1548.969570978,-1558.453742004,-1428.251272085 -gdb_2344,COCC1CN1C,5.37946,1.56537,1.34883,2.1194,65.49,-0.2241,0.0811,0.3053,944.1635,0.158583,-326.927446,-326.919156,-326.918212,-326.960364,28.914,-1595.217611787,-1606.012649114,-1616.089816145,-1477.879703877 -gdb_2345,COCC1NC1C,6.40034,1.30255,1.18155,1.4088,65.55,-0.2448,0.0801,0.325,1051.1728,0.159133,-326.938562,-326.930243,-326.929299,-326.971516,29.072,-1602.193001831,-1612.969841397,-1623.047008428,-1484.877684245 -gdb_2346,COCC1OC1C,6.64859,1.31016,1.19443,2.5403,61.84,-0.2544,0.0852,0.3396,1029.5695,0.146178,-346.82147,-346.813216,-346.812271,-346.854434,28.388,-1540.987656498,-1550.916731405,-1560.400274922,-1430.416178135 -gdb_2347,OCCC1CC1O,5.93201,1.28421,1.15951,2.4056,60.78,-0.2536,0.0806,0.3342,1021.6565,0.147245,-346.825923,-346.81777,-346.816826,-346.858577,29.156,-1543.781954075,-1553.774407391,-1563.258578417,-1433.015947922 -gdb_2348,CC(=O)C1CCC1,5.28659,1.8222,1.57619,2.635,64.78,-0.2389,-0.0093,0.2295,836.4733,0.147702,-309.732528,-309.724906,-309.723961,-309.765172,27.004,-1621.851603783,-1632.177891887,-1641.661435404,-1511.335346212 -gdb_2349,CC(=O)C1CCO1,4.96046,2.13479,1.64374,1.6335,57.03,-0.2348,-0.0169,0.2179,762.8976,0.1235,-345.652182,-345.644682,-345.643738,-345.685298,25.441,-1435.10053282,-1443.725644025,-1452.023823041,-1337.995397597 -gdb_2350,CC(=O)C1COC1,5.34313,1.92113,1.63237,3.3177,57.18,-0.2512,-0.0209,0.2302,779.1238,0.123857,-345.648463,-345.641029,-345.640085,-345.681076,25.18,-1432.766826849,-1441.433353648,-1449.731532664,-1335.346054599 -gdb_2351,CC(=O)N1CCC1,5.32306,2.0486,1.53727,3.9351,62.5,-0.2323,0.0351,0.2674,803.7558,0.136464,-325.797397,-325.789614,-325.78867,-325.830741,26.077,-1513.95331376,-1523.289392662,-1532.180567683,-1410.253686456 -gdb_2352,C1CC(C1)C(=O)N,5.66944,1.73916,1.68232,3.4019,61.32,-0.2421,0.0292,0.2713,802.9662,0.137487,-325.804528,-325.796982,-325.796038,-325.837212,26.655,-1518.428080439,-1527.912878974,-1536.804053995,-1414.314297195 -gdb_2353,NC(=O)C1CCO1,5.26268,2.14732,1.73114,2.7872,53.24,-0.2354,0.0295,0.2649,720.9691,0.114083,-361.727678,-361.720703,-361.719759,-361.759301,24.596,-1333.87078094,-1341.936154117,-1349.641337128,-1242.206148747 -gdb_2354,C1C(CO1)C(=O)N,5.9322,1.79152,1.71655,4.5659,53.78,-0.2458,0.0172,0.263,753.0696,0.113726,-361.720579,-361.713254,-361.712309,-361.753364,24.832,-1329.416094549,-1337.261839576,-1344.966395078,-1238.480627814 -gdb_2355,C1CN(C1)C(=O)N,5.55519,2.10978,1.59691,3.6859,58.21,-0.2335,0.056,0.2894,762.123,0.126756,-341.859618,-341.852585,-341.851641,-341.890833,25.235,-1404.393379905,-1413.310910304,-1421.60908932,-1305.735159907 -gdb_2356,[O-]C(=O)C1CC[NH2+]1,5.58176,2.01229,1.70091,5.1729,53.37,-0.2485,0.0153,0.2639,733.1021,0.115284,-361.727711,-361.721315,-361.720371,-361.758479,23.01,-1333.891488737,-1342.320189625,-1350.025372636,-1241.690336349 -gdb_2357,[O-]C(=O)C1C[NH2+]C1,5.3462,2.118,1.96036,5.5228,53.35,-0.2563,0.0182,0.2745,684.6153,0.115736,-361.722327,-361.716201,-361.715257,-361.752426,22.655,-1330.5129802811,-1339.111108599,-1346.81629161,-1237.892024372 -gdb_2358,CC(C)C1CCC1,4.61986,1.78374,1.38999,0.0088,74.52,-0.2829,0.0856,0.3685,946.9227,0.194943,-274.98588,-274.977749,-274.976805,-275.017903,30.648,-1916.822876886,-1930.3846013941,-1942.24075644,-1779.431036354 -gdb_2359,CC(C)C1CCO1,4.57634,1.91281,1.74547,1.5783,66.96,-0.2407,0.0792,0.3199,830.3351,0.171134,-310.908354,-310.900365,-310.899421,-310.940715,28.908,-1731.841381303,-1743.7144790921,-1754.384642128,-1607.7765769131 -gdb_2360,CC(C)C1COC1,4.75727,1.81425,1.4201,1.9323,66.86,-0.2416,0.071,0.3126,896.9405,0.171008,-310.904086,-310.896046,-310.895102,-310.936527,28.895,-1729.163172891,-1741.0042677211,-1751.674430757,-1605.1485692211 -gdb_2361,CC(O)C1CCC1,4.86109,1.80325,1.41326,1.3258,67.63,-0.2609,0.0762,0.3371,899.7362,0.171308,-310.910909,-310.90298,-310.902035,-310.942851,29.499,-1733.444666798,-1745.355415127,-1756.024950654,-1609.116936137 -gdb_2362,CC(O)C1CCO1,4.91263,1.95752,1.82855,1.5499,59.99,-0.2519,0.0719,0.3238,775.8326,0.14811,-346.838279,-346.830803,-346.829859,-346.869919,27.265,-1551.535455279,-1561.952732188,-1571.436903214,-1440.133155 -gdb_2363,CC(O)C1COC1,4.92833,1.87036,1.4747,2.5319,60.01,-0.2417,0.0647,0.3064,840.2379,0.147529,-346.829131,-346.82134,-346.820396,-346.861508,27.652,-1545.7950029471,-1556.014614521,-1565.498785547,-1434.855176801 -gdb_2364,CC(C)C1CC1C,3.86368,1.85617,1.46254,0.115,74.63,-0.2631,0.0867,0.3498,940.6991,0.193625,-274.984614,-274.975884,-274.97494,-275.017256,32.44,-1916.028450492,-1929.2142971091,-1941.070452155,-1779.025038031 -gdb_2365,CC(C)C1CC1O,3.95916,1.9473,1.52128,1.3865,67.58,-0.2526,0.0793,0.3319,878.7042,0.170177,-310.90781,-310.899443,-310.898498,-310.940099,31.093,-1731.500016407,-1743.1359157941,-1753.805451321,-1607.390031369 -gdb_2366,CC(C)C1CN1C,4.04273,1.92715,1.51012,1.2522,71.47,-0.2198,0.0839,0.3037,900.0564,0.182019,-291.015785,-291.007291,-291.006347,-291.048101,31.368,-1786.984362187,-1799.4291206751,-1810.692279716,-1656.153755759 -gdb_2367,CC(C)C1OC1C,4.10259,1.83366,1.49805,1.758,67.63,-0.2563,0.0865,0.3428,905.0786,0.169584,-310.912792,-310.904256,-310.903312,-310.9455,30.848,-1734.6262662451,-1746.156116611,-1756.826279647,-1610.779207478 -gdb_2368,CC(C)N1CC1C,3.96968,2.01068,1.55766,1.1577,71.81,-0.2199,0.0852,0.3051,884.836,0.181779,-291.021228,-291.012742,-291.011798,-291.053457,31.53,-1790.399893674,-1802.849672234,-1814.112831275,-1659.514693963 -gdb_2369,CC(O)C1CC1C,4.02098,1.92546,1.48861,1.4171,67.57,-0.2554,0.0773,0.3327,889.0313,0.170086,-310.909942,-310.901388,-310.900444,-310.942581,31.284,-1732.837865595,-1744.356420799,-1755.026583835,-1608.947508707 -gdb_2370,CC(O)C1CC1O,4.34336,1.89225,1.59633,2.7316,60.2,-0.2538,0.0726,0.3263,819.3809,0.146991,-346.829378,-346.821353,-346.820409,-346.861558,29.739,-1545.9499976701,-1556.022772138,-1565.506943164,-1434.886552251 -gdb_2371,CC(O)C1CN1C,4.21618,1.99909,1.5426,1.3809,64.5,-0.2248,0.0729,0.2977,848.0778,0.158422,-326.941251,-326.932945,-326.932001,-326.973478,30.215,-1603.8803735321,-1614.665370715,-1624.742537746,-1486.108856903 -gdb_2372,CC(O)C1NC1C,4.15323,1.87865,1.49554,2.2061,64.28,-0.2434,0.073,0.3164,877.0549,0.158722,-326.952955,-326.944489,-326.943545,-326.985786,30.473,-1611.224738868,-1621.909334611,-1631.986501642,-1493.832237675 -gdb_2373,CC(O)C1OC1C,4.26655,1.83783,1.52025,1.0408,60.63,-0.2563,0.0709,0.3272,862.2825,0.145911,-346.836177,-346.827815,-346.826871,-346.86897,29.728,-1550.2164313611,-1560.077735296,-1569.561906322,-1439.537648959 -gdb_2374,CC(=O)C1CC1O,4.71503,2.07231,1.76569,3.2276,58.7,-0.2418,-0.0222,0.2196,754.2813,0.123643,-345.663783,-345.656536,-345.655591,-345.695086,26.572,-1442.3802647291,-1451.164135711,-1459.461687218,-1344.137455689 -gdb_2375,CC1CC1C(C)=O,4.36265,1.92767,1.74273,2.5973,65.59,-0.2399,-0.0096,0.2303,815.6819,0.146894,-309.736982,-309.729082,-309.728138,-309.769021,28.531,-1624.6465288691,-1634.7983694711,-1644.282540497,-1513.7506283531 -gdb_2376,CC1CC1C(N)=O,4.43512,1.98202,1.78638,3.3467,61.84,-0.2437,0.0297,0.2734,778.3064,0.136667,-325.807685,-325.799975,-325.799031,-325.83934,28.182,-1520.409126352,-1529.7910134111,-1538.682188432,-1415.6496363471 -gdb_2377,CC1CN1C(C)=O,4.3187,2.24658,1.70166,3.211,62.11,-0.2409,0.0147,0.2556,774.9858,0.135121,-325.785959,-325.778053,-325.777109,-325.81818,27.646,-1506.775865818,-1516.034761113,-1524.925936134,-1402.371545907 -gdb_2378,CC1CN1C(N)=O,4.39168,2.35613,1.76133,3.2097,58.11,-0.2434,0.0445,0.2879,733.8474,0.125231,-341.851538,-341.844167,-341.843223,-341.882845,26.881,-1399.323107185,-1408.0285395421,-1416.326718558,-1300.722618015 -gdb_2379,CC1NC1C(C)=O,4.52408,1.92778,1.72269,3.8353,62.24,-0.2386,-0.0158,0.2228,803.2693,0.135276,-325.773014,-325.765199,-325.764255,-325.805121,27.773,-1498.652761813,-1507.968760427,-1516.859935448,-1394.176905876 -gdb_2380,CC1NC1C(N)=O,4.64985,1.98639,1.74053,4.6502,58.57,-0.2408,0.0232,0.264,768.579,0.124823,-341.843824,-341.835988,-341.835044,-341.876168,27.554,-1394.482502759,-1402.896143431,-1411.194322447,-1296.532740422 -gdb_2381,CC1OC1C(C)=O,4.60584,1.93909,1.76264,3.3936,58.4,-0.2495,-0.0278,0.2217,781.738,0.12236,-345.655509,-345.647763,-345.646819,-345.687575,27.05,-1437.188255263,-1445.658999254,-1453.95717827,-1339.42423559 -gdb_2382,CC1OC1C(N)=O,4.43095,1.97361,1.94156,2.5222,53.93,-0.2483,0.0147,0.263,728.9768,0.112699,-361.731511,-361.724219,-361.723275,-361.762752,26.351,-1336.2760229371,-1344.142475761,-1351.847658772,-1244.371682306 -gdb_2383,CN1CC1C(C)=O,4.64026,1.98094,1.77956,1.6425,62.84,-0.2272,-0.024,0.2032,782.9893,0.135081,-325.764669,-325.756937,-325.755993,-325.796524,27.559,-1493.416199208,-1502.784281069,-1511.67545609,-1388.782211003 -gdb_2384,CN1CC1C(N)=O,4.68142,2.0391,1.8451,2.7156,58.92,-0.2241,0.0152,0.2393,743.3879,0.124759,-341.836362,-341.828722,-341.827778,-341.86803,27.277,-1389.800030601,-1398.3366630371,-1406.634842053,-1291.42607218 -gdb_2385,NC(=O)C1CC1O,4.80871,2.14696,1.79744,4.414,54.82,-0.2359,0.0182,0.2541,717.4239,0.113348,-361.73529,-361.728149,-361.727204,-361.766418,26.216,-1338.647379448,-1346.608586131,-1354.313141633,-1246.6721303 -gdb_2386,[NH3+]C1CC1C([O-])=O,4.74856,2.17547,1.74151,6.4106,54.14,-0.2475,0.0259,0.2734,721.2983,0.114969,-361.734668,-361.728151,-361.727206,-361.765081,24.43,-1338.2570688501,-1346.6098411491,-1354.314396651,-1245.8331507671 -gdb_2387,C1CC2(C1)CCC2,5.42719,1.99804,1.97557,0.0187,70.96,-0.2684,0.0879,0.3563,768.2713,0.173033,-273.764642,-273.757898,-273.756954,-273.79518,26.382,-1778.336660658,-1790.9916346611,-1801.661797697,-1653.383931033 -gdb_2388,C1CC2(C1)CCO2,5.78317,2.05565,2.04601,1.5494,63.79,-0.2371,0.0764,0.3135,724.3638,0.149237,-309.693085,-309.686517,-309.685573,-309.723837,24.746,-1597.100766296,-1608.088448886,-1617.572619912,-1485.397261697 -gdb_2389,C1CC2(C1)COC2,5.83701,1.95784,1.95758,1.9344,63.5,-0.2419,0.0687,0.3106,738.4633,0.149202,-309.6832,-309.676561,-309.675617,-309.714215,24.578,-1590.897839831,-1601.840969282,-1611.325140308,-1479.3593700991 -gdb_2390,C1COC12COC2,6.22101,2.03752,2.02885,2.4446,56.47,-0.2489,0.0618,0.3107,692.6136,0.125312,-345.60923,-345.602813,-345.601868,-345.64007,23.02,-1408.1477662521,-1417.4524697041,-1425.750021211,-1309.614420545 -gdb_2391,C1C2(CO1)COC2,6.30271,1.93741,1.93741,0.0004,56.27,-0.2539,0.0525,0.3064,705.9461,0.125547,-345.600825,-345.594416,-345.593472,-345.631769,22.707,-1402.873553107,-1412.183276631,-1420.481455647,-1304.405468336 -gdb_2392,CC1CC11CCC1,5.0964,1.93406,1.73713,0.0893,71.73,-0.2524,0.0941,0.3465,822.4452,0.171771,-273.764207,-273.756793,-273.755849,-273.795566,28.096,-1778.063694243,-1790.2982372161,-1800.968400252,-1653.626149507 -gdb_2393,CC1CC11CCO1,5.19369,2.03559,1.81698,1.6209,64.52,-0.2205,0.0816,0.3021,771.1722,0.147904,-309.686061,-309.678913,-309.677969,-309.717168,26.513,-1592.69314308,-1603.3168704501,-1612.801041476,-1481.2124041761 -gdb_2394,CC1CC11COC1,5.1557,1.98031,1.76171,1.9371,64.33,-0.2394,0.0717,0.3111,779.4214,0.148148,-309.681554,-309.674444,-309.6735,-309.712606,26.22,-1589.864960017,-1600.512532729,-1609.996703755,-1478.349708118 -gdb_2395,CC1NC11COC1,5.48104,1.96749,1.76146,1.9956,60.93,-0.242,0.0611,0.3031,763.5419,0.136687,-325.726182,-325.719199,-325.718255,-325.757142,25.476,-1469.265260325,-1479.103346427,-1487.994521448,-1364.069651565 -gdb_2396,CC1OC11CCC1,5.22278,2.01577,1.79133,1.778,64.5,-0.2541,0.0794,0.3335,777.8389,0.147746,-309.696507,-309.689415,-309.688471,-309.727433,26.578,-1599.248102094,-1609.906969968,-1619.391140994,-1487.653784061 -gdb_2397,CC1OC11COC1,5.74999,1.97668,1.76673,1.9948,57.22,-0.2527,0.0694,0.3221,747.3751,0.123915,-345.611239,-345.604364,-345.60342,-345.642095,24.782,-1409.4084318331,-1418.425736163,-1426.723915179,-1310.88512627 -gdb_2398,CN1CC12COC2,5.37196,2.07692,1.85359,1.8567,61.19,-0.2353,0.0687,0.304,737.8818,0.136413,-325.715372,-325.708476,-325.707532,-325.746141,25.259,-1462.481888035,-1472.37456742,-1481.265742441,-1357.166425056 -gdb_2399,OC1CC11CCC1,4.82894,2.10641,1.84174,1.2091,64.72,-0.2473,0.0807,0.328,755.6933,0.148287,-309.686187,-309.67914,-309.678196,-309.717038,26.827,-1592.772209214,-1603.459314993,-1612.943486019,-1481.130828006 -gdb_2400,OC1CC11CCO1,5.3036,2.11392,1.86765,1.4581,57.47,-0.2244,0.0673,0.2918,717.7921,0.124295,-345.606939,-345.600104,-345.59916,-345.637704,25.285,-1406.7101431331,-1415.752547823,-1424.050726839,-1308.129734251 -gdb_2401,OC1CC11COC1,5.28923,2.05475,1.81323,3.0469,57.34,-0.2401,0.0712,0.3113,725.7276,0.124559,-345.602641,-345.59584,-345.594896,-345.633382,24.974,-1404.0131094511,-1413.0768494471,-1421.375028463,-1305.417640353 -gdb_2402,CC1C2CC1C2=O,5.99239,2.13664,1.98122,3.1388,61.45,-0.2386,0.0126,0.2511,696.0142,0.125693,-308.484017,-308.477824,-308.47688,-308.513806,23.78,-1466.251334598,-1475.697227575,-1483.995406591,-1367.314500604 -gdb_2403,CC1C2NC1C2=O,6.59275,2.09832,1.98501,1.9433,58.63,-0.248,0.002,0.25,680.6404,0.114119,-324.520219,-324.514129,-324.513185,-324.54991,23.057,-1340.364244072,-1348.9855902231,-1356.690773234,-1247.743288163 -gdb_2404,CC1C2OC1C2=O,6.74336,2.11183,1.9926,2.929,54.56,-0.2583,-0.0126,0.2457,666.8934,0.100798,-344.392695,-344.38661,-344.385666,-344.422425,22.702,-1272.612724851,-1280.348655803,-1287.460842809,-1186.753805926 -gdb_2405,CN1C2CC1C2=O,3.68228,3.42332,2.27725,1.9429,58.91,-0.2481,0.0028,0.2509,618.7961,0.113338,-324.514429,-324.508287,-324.507343,-324.544176,23.203,-1336.730966962,-1345.319682645,-1353.024865656,-1244.145151557 -gdb_2406,OC1C2CC1C2=O,6.40173,2.17479,2.04446,2.8713,54,-0.2409,0.0032,0.2441,643.087,0.102194,-344.409533,-344.403693,-344.402749,-344.438937,22.467,-1283.1787213931,-1291.06839205,-1298.1805790559,-1197.1152345341 -gdb_2407,OC1C2NC1C2=O,6.86137,2.15424,2.04023,1.4526,51.04,-0.249,-0.0145,0.2345,628.2319,0.090997,-360.446475,-360.440915,-360.439971,-360.475677,21.34,-1157.755987527,-1164.932180451,-1171.451371452,-1077.9431178171 -gdb_2408,OC1C2OC1C2=O,6.98835,2.16774,2.04542,1.4264,47.13,-0.2598,-0.0317,0.2281,615.7009,0.077569,-380.316551,-380.310966,-380.310022,-380.345831,21.045,-1088.4984467061,-1094.770399161,-1100.696594157,-1015.472086831 -gdb_2409,CC1C2CC1C2C,4.60166,2.25013,1.87851,0.141,72.04,-0.2861,0.106,0.3921,779.3598,0.172606,-273.735711,-273.72876,-273.727816,-273.766102,27.355,-1760.182197779,-1772.7072774191,-1783.377440455,-1635.137224331 -gdb_2410,CC1C2CC1C2O,4.71494,2.30989,1.92259,1.5909,64.27,-0.2511,0.0733,0.3244,727.7872,0.148931,-309.663477,-309.656789,-309.655844,-309.693614,26.211,-1578.521479824,-1589.4338613341,-1598.917404851,-1466.4320571901 -gdb_2411,CC1C2OC1C2C,4.97086,2.2475,1.89792,1.943,64.56,-0.2343,0.0892,0.3235,745.8129,0.147868,-309.651827,-309.645002,-309.644058,-309.682118,26.299,-1571.210999974,-1582.037412751,-1591.521583777,-1459.218213726 -gdb_2412,CC1C2OC1C2O,5.02232,2.34859,1.96436,1.7702,57.27,-0.2388,0.0633,0.3021,690.9659,0.124389,-345.578846,-345.572337,-345.571393,-345.608816,24.99,-1389.081532796,-1398.32850542,-1406.626684436,-1290.002254259 -gdb_2413,CN1C2CC1C2O,3.61281,3.26909,2.16227,2.0425,61.78,-0.1989,0.0725,0.2713,658.8006,0.13655,-325.684055,-325.677377,-325.676433,-325.714204,25.697,-1442.830188682,-1452.859665029,-1461.75084005,-1337.125670123 -gdb_2414,OC1C2CC1C2O,4.91313,2.40084,2.00986,2.1728,57.06,-0.2502,0.0761,0.3263,670.7171,0.125628,-345.591597,-345.585249,-345.584305,-345.621344,24.863,-1397.082900055,-1406.430901628,-1414.7290806439,-1297.8636870111 -gdb_2415,OC1C2NC1C2O,5.10426,2.40526,2.01687,3.1725,53.66,-0.2506,0.0629,0.3135,652.7021,0.114538,-361.630982,-361.625006,-361.624062,-361.660456,23.537,-1273.193170676,-1281.885425344,-1289.590608355,-1180.180021642 -gdb_2416,OC1C2OC1C2O,5.25565,2.40476,2.02173,2.3367,49.73,-0.2539,0.0494,0.3034,639.0396,0.101437,-381.506605,-381.50064,-381.499696,-381.536099,23.166,-1207.416422278,-1215.227026801,-1222.339213807,-1121.153387557 -gdb_2417,CC12CC3C1CC23,4.14045,3.34442,2.4372,0.2121,68.53,-0.28,0.106,0.386,633.3115,0.149302,-272.514099,-272.508173,-272.507229,-272.543288,24.129,-1621.461293185,-1632.852464062,-1642.336635088,-1509.033015691 -gdb_2418,CC12CC3C1CN23,4.26091,3.47244,2.53479,1.6698,64.89,-0.2257,0.1011,0.3268,605.8342,0.137479,-288.547509,-288.541648,-288.540704,-288.576664,23.471,-1493.822197531,-1504.3649762401,-1513.256151261,-1387.749958698 -gdb_2419,CC12CC3C1OC23,4.26017,3.42726,2.4508,1.8455,60.63,-0.2297,0.0821,0.3118,600.469,0.124987,-308.427345,-308.421584,-308.42064,-308.456472,22.935,-1430.68914455,-1440.406121415,-1448.704300431,-1331.3368995981 -gdb_2420,CC12CN3C1CC23,4.32599,3.32894,2.45938,1.9572,64.67,-0.2267,0.0926,0.3193,615.8041,0.13753,-288.545722,-288.539859,-288.538915,-288.574909,23.45,-1492.700838948,-1503.242362639,-1512.13353766,-1386.648680403 -gdb_2421,CC12NC3C1NC23,4.36498,3.39908,2.492,1.2949,60.96,-0.2222,0.0692,0.2914,594.1535,0.126476,-304.583737,-304.578036,-304.577091,-304.612815,22.736,-1367.951422239,-1377.705422135,-1386.002973642,-1268.20823918 -gdb_2422,CC12NC3C1OC23,4.44562,3.39205,2.48428,1.4736,56.94,-0.2351,0.0602,0.2954,581.4334,0.113398,-324.460752,-324.455096,-324.454152,-324.489828,22.282,-1303.048166369,-1311.9418514261,-1319.647034437,-1210.041292425 -gdb_2423,CC12OC3C1CC23,4.46072,3.31114,2.50814,1.7406,60.59,-0.2274,0.0884,0.3158,596.9693,0.124878,-308.430606,-308.424815,-308.42387,-308.459767,23.03,-1432.735451399,-1442.433602994,-1450.731154501,-1333.404541753 -gdb_2424,CC12OC3C1NC23,4.52509,3.36889,2.51927,1.046,57.02,-0.2359,0.0623,0.2982,578.7199,0.113308,-324.462733,-324.457057,-324.456113,-324.491824,22.346,-1304.2912616981,-1313.172396575,-1320.877579586,-1211.293800389 -gdb_2425,CC12OC3C1OC23,4.61927,3.35452,2.50947,0.5216,53.15,-0.2436,0.0546,0.2982,566.3192,0.100203,-344.338878,-344.333257,-344.332312,-344.367958,21.871,-1238.8420729981,-1246.869168126,-1253.980727623,-1152.575273223 -gdb_2426,OC12CC3C1CC23,4.2257,3.47868,2.51903,1.3274,60.97,-0.2545,0.0802,0.3347,587.7217,0.125875,-308.44089,-308.435265,-308.43432,-308.46981,22.903,-1439.188753955,-1448.991072044,-1457.288623551,-1339.70661464 -gdb_2427,OC12CC3C1OC23,4.41641,3.49143,2.5153,2.8067,53.18,-0.2301,0.07,0.3,557.7994,0.101368,-344.350927,-344.345433,-344.344489,-344.379834,21.765,-1246.4029289391,-1254.5097177101,-1261.621904716,-1160.027570107 -gdb_2428,OC12CN3C1CC23,4.40278,3.47061,2.54325,1.7406,57.49,-0.244,0.0724,0.3163,569.9675,0.114109,-324.474954,-324.4694,-324.468456,-324.503856,22.175,-1311.9600491871,-1320.917740162,-1328.622923173,-1218.843988677 -gdb_2429,CC12CC3CC1C23,5.23866,2.73732,2.35937,0.2939,67.57,-0.2384,0.1023,0.3407,648.6045,0.149749,-272.537685,-272.531719,-272.530775,-272.566905,24.285,-1636.261720459,-1647.6277909761,-1657.111962002,-1523.8528957441 -gdb_2430,CC12CC3CC1N23,5.45213,2.82377,2.40274,1.6544,63.69,-0.2367,0.0929,0.3297,625.3227,0.138325,-288.590006,-288.584129,-288.583185,-288.619206,23.365,-1520.4894475041,-1531.0221860691,-1539.91336109,-1414.4454465761 -gdb_2431,CC12CC3CN1C23,5.32142,2.85064,2.44073,1.6011,63.9,-0.2317,0.0969,0.3286,622.1287,0.138081,-288.578155,-288.572298,-288.571354,-288.607328,23.414,-1513.052838345,-1523.59812709,-1532.489302111,-1406.991894674 -gdb_2432,CC12CC3OC1C23,5.48083,2.78107,2.42181,1.8699,59.89,-0.2245,0.0819,0.3064,610.8271,0.125444,-308.450468,-308.444698,-308.443754,-308.479605,22.938,-1445.199035157,-1454.9103644411,-1463.208543457,-1345.853065295 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-gdb_3157,CC1COC11CC1,3.94397,2.62189,1.91641,1.7269,64.09,-0.2234,0.0832,0.3067,731.2122,0.14773,-309.686189,-309.679072,-309.678127,-309.717384,26.61,-1592.773464232,-1603.4166443811,-1612.900187898,-1481.34794612 -gdb_3158,CC1OCC11CC1,4.03094,2.5403,1.89169,1.7056,64.14,-0.2394,0.0785,0.3179,734.8483,0.147975,-309.686797,-309.679749,-309.678805,-309.7177,26.423,-1593.154989704,-1603.841467974,-1613.325639,-1481.546238964 -gdb_3159,CC1OCC11CN1,4.08621,2.57898,1.90049,1.9755,60.61,-0.2437,0.0663,0.31,714.064,0.136777,-325.728271,-325.721387,-325.720442,-325.759062,25.499,-1470.576126626,-1480.476336119,-1489.366883631,-1365.274468845 -gdb_3160,CC1OCC11CO1,4.15408,2.59131,1.89992,1.7005,56.96,-0.2524,0.076,0.3285,700.0347,0.123995,-345.611057,-345.604272,-345.603328,-345.641782,24.784,-1409.2942251951,-1418.368005335,-1426.666184351,-1310.688715953 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-gdb_3165,C1CC12CC=CC2,5.46879,2.32227,1.92614,0.0532,68.79,-0.2324,0.032,0.2643,716.9603,0.149819,-272.582516,-272.576189,-272.575245,-272.613041,24.753,-1664.393576438,-1675.533116206,-1685.017287232,-1552.803650968 -gdb_3166,C1CC12CN=CO2,6.10433,2.45847,2.06811,1.7383,57.52,-0.2361,0.0237,0.2598,643.9615,0.114788,-324.573338,-324.567462,-324.566518,-324.603184,22.122,-1373.696894643,-1382.45252772,-1390.157710731,-1281.173202629 -gdb_3167,C1OC11CC=CC1,5.76932,2.39202,1.96497,1.7581,61.59,-0.2443,0.024,0.2683,675.5181,0.125783,-308.508949,-308.502907,-308.501962,-308.538944,23.201,-1481.896388986,-1491.437035822,-1499.734587329,-1383.088821846 -gdb_3168,C1CC2(CC2)C=C1,5.52406,2.28332,1.90741,0.156,70.45,-0.2177,0.03,0.2477,725.5603,0.15001,-272.584377,-272.578022,-272.577078,-272.614577,24.898,-1665.561370687,-1676.683340203,-1686.167511229,-1553.767504792 -gdb_3169,C1CC12COC=N2,6.09502,2.42719,2.04139,1.4295,58.37,-0.2303,0.0217,0.252,648.3844,0.115066,-324.57501,-324.569147,-324.568203,-324.60479,22.049,-1374.7460896911,-1383.509880385,-1391.215063396,-1282.180982083 -gdb_3170,C1CC12C=CCO2,5.89784,2.42902,2.02185,1.3594,64.2,-0.2095,0.0172,0.2267,671.8716,0.125467,-308.503515,-308.497387,-308.496443,-308.533442,23.577,-1478.48650508,-1487.973186142,-1496.271365158,-1379.636267328 -gdb_3171,C1NC11CCC=C1,5.69268,2.31645,1.91871,1.4223,67.27,-0.2207,0.0178,0.2385,703.9577,0.138778,-288.627624,-288.621359,-288.620415,-288.658252,23.965,-1544.095081066,-1554.384346139,-1563.27552116,-1438.94716299 -gdb_3172,C1OC11CCC=C1,5.84304,2.3301,1.92004,1.954,62.9,-0.2399,0.012,0.2519,688.1449,0.125993,-308.510782,-308.504627,-308.503682,-308.541284,23.232,-1483.046612983,-1492.516351302,-1500.813902809,-1384.557192906 -gdb_3173,C1CCC2(C1)CC2,5.05436,2.17854,1.84194,0.217,70.68,-0.2584,0.093,0.3514,771.873,0.173923,-273.789697,-273.783023,-273.782079,-273.820672,26.286,-1794.058898653,-1806.7577982861,-1817.427961322,-1669.380390461 -gdb_3174,C1CC2(CC2)OC1,5.34611,2.31281,1.9528,1.4498,64.06,-0.2241,0.0877,0.3118,717.7541,0.149675,-309.711101,-309.704582,-309.703638,-309.742434,24.899,-1608.40596844,-1619.4243989711,-1628.908569997,-1497.06704657 -gdb_3175,C1CC12CCOC2,5.2895,2.25974,1.9304,1.5853,63.73,-0.2405,0.0931,0.3336,718.7398,0.149924,-309.7076,-309.701045,-309.700101,-309.738517,24.69,-1606.2090594311,-1617.2048996381,-1626.689070664,-1494.609093817 -gdb_3176,C1CC12COCO2,5.64441,2.38734,2.03728,1.3114,56.71,-0.2477,0.0883,0.336,667.7131,0.125896,-345.632155,-345.625882,-345.624937,-345.662711,23.157,-1422.5334100771,-1431.928474825,-1440.226026332,-1323.821851814 -gdb_3177,C1NC11CCOC1,5.53989,2.25827,1.9113,1.5348,60.04,-0.2396,0.075,0.3146,703.8903,0.138827,-325.748612,-325.742299,-325.741355,-325.779277,23.716,-1483.340287195,-1493.598804327,-1502.489979348,-1377.95956328 -gdb_3178,C1CCC2(C1)CO2,5.29735,2.24135,1.87767,1.809,63.41,-0.2542,0.0787,0.3329,729.4682,0.149795,-309.716743,-309.710295,-309.709351,-309.747471,24.757,-1611.946374218,-1623.009357888,-1632.493528914,-1500.227809403 -gdb_3179,C1OC11CCOC1,5.68874,2.27659,1.91785,2.3131,56.37,-0.2487,0.0776,0.3263,686.9109,0.125921,-345.632413,-345.626201,-345.625257,-345.662883,23.074,-1422.695307399,-1432.128650196,-1440.426829212,-1323.929783362 -gdb_3180,CC1(CC1)C2CC2,4.64233,1.96189,1.78797,0.038,71.21,-0.2431,0.0878,0.3309,814.0872,0.171599,-273.759553,-273.752083,-273.751139,-273.790974,28.88,-1775.143267357,-1787.3426698261,-1798.012832862,-1650.744628179 -gdb_3181,CC1(CC1)C1CO1,4.38356,2.28615,1.86772,1.7351,63.77,-0.2621,0.0967,0.3588,746.8521,0.147637,-309.686114,-309.678907,-309.677963,-309.717067,27.091,-1592.726401057,-1603.313105396,-1612.797276422,-1481.149025767 -gdb_3182,CC1(CC1)N2CC2,4.29399,2.38117,1.9189,0.9863,67.74,-0.2185,0.0929,0.3114,748.7238,0.159426,-289.794194,-289.786894,-289.78595,-289.825221,28.063,-1648.276635282,-1659.6935340281,-1669.770701059,-1530.0081315251 -gdb_3183,CC1(CN1)C1CN1,4.86945,2.02737,1.81541,2.7411,64.07,-0.2374,0.0662,0.3037,766.0916,0.149329,-305.841708,-305.834593,-305.833649,-305.872742,26.893,-1529.487926564,-1540.131734222,-1549.615905248,-1417.6011893371 -gdb_3184,CC1(CN1)C1CO1,5.00022,2.04396,1.83649,1.7202,60.5,-0.2468,0.077,0.3237,746.9394,0.136634,-325.725688,-325.718688,-325.717744,-325.756565,26.101,-1468.955270879,-1478.782689328,-1487.673864349,-1363.7075788721 -gdb_3185,CC1(CO1)C1CC1,4.4312,2.32825,1.87777,1.7263,63.6,-0.2626,0.0923,0.3549,744.0882,0.147568,-309.689751,-309.68254,-309.681596,-309.720745,27.184,-1595.00865129,-1605.5928455931,-1615.077016619,-1483.4570038691 -gdb_3186,CC1(CO1)C1CN1,4.51199,2.36551,1.91143,2.1557,59.89,-0.2438,0.0875,0.3313,718.4726,0.136575,-325.729335,-325.722286,-325.721342,-325.760247,26.119,-1471.243796202,-1481.04046671,-1489.931641731,-1366.01806701 -gdb_3187,CC1(CO1)C1CO1,5.07771,2.06172,1.84398,0.3845,56.86,-0.2646,0.0768,0.3414,729.8689,0.123674,-345.608658,-345.601692,-345.600748,-345.639601,25.461,-1407.788831104,-1416.749032115,-1425.047211131,-1309.3201188241 -gdb_3188,C1CC1C2(CC2)O,5.01818,1.98964,1.85367,1.2994,64.36,-0.2445,0.0735,0.3179,767.1963,0.147883,-309.686571,-309.679431,-309.678487,-309.717453,27.676,-1593.01317267,-1603.641920112,-1613.126091138,-1481.391244241 -gdb_3189,OC1(CC1)C1CN1,5.12879,2.02727,1.87616,1.5645,60.68,-0.2345,0.0602,0.2947,741.0097,0.13684,-325.726991,-325.719978,-325.719034,-325.757821,26.657,-1469.772915106,-1479.592175938,-1488.483350959,-1364.495730176 -gdb_3190,OC1(CC1)C1CO1,4.59024,2.29476,1.90219,1.3454,56.62,-0.2582,0.0714,0.3296,705.7158,0.123889,-345.608193,-345.601232,-345.600288,-345.638988,25.979,-1407.4970394191,-1416.460377975,-1424.758556991,-1308.935455807 -gdb_3191,C1C2C=CC1C=C2,4.29503,3.59521,3.17663,0.0179,63.58,-0.2187,-0.0005,0.2181,544.6956,0.128338,-271.369084,-271.364215,-271.363271,-271.397203,21.082,-1530.805695464,-1541.083037866,-1549.381216882,-1431.076945112 -gdb_3192,O1C2C=CC1C=C2,4.55635,3.69736,3.29154,1.7394,55.61,-0.2191,-0.0172,0.2019,508.2855,0.103739,-307.28191,-307.277175,-307.27623,-307.309961,19.963,-1339.769993049,-1348.35368866,-1355.465248157,-1253.113510185 -gdb_3193,C1CC2CC1C=C2,3.93118,3.41816,3.00427,0.2258,67,-0.232,0.0248,0.2567,589.6468,0.152665,-272.595294,-272.590064,-272.58912,-272.623823,22.312,-1672.41188644,-1684.239803581,-1693.723974607,-1559.569453006 -gdb_3194,C1CC2OC1C=C2,4.1794,3.52613,3.10156,1.6125,59.47,-0.2435,0.0133,0.2568,551.6013,0.128454,-308.516376,-308.51133,-308.510385,-308.544821,20.954,-1486.556898329,-1496.722544129,-1505.020095636,-1386.776692239 -gdb_3195,C1OC2CC1C=C2,4.15397,3.54108,3.15692,1.4993,59.96,-0.2368,0.0098,0.2466,547.0879,0.128515,-308.512721,-308.507733,-308.506789,-308.541082,20.832,-1484.263352934,-1494.465394256,-1502.763573272,-1384.430436088 -gdb_3196,C1OC2OC1C=C2,4.4153,3.6774,3.27631,1.746,52.39,-0.2464,-0.0014,0.2451,508.6929,0.104259,-344.436564,-344.431778,-344.430834,-344.464814,19.436,-1300.140917172,-1308.691982315,-1315.804169321,-1213.353284927 -gdb_3197,C1CC2CC1CO2,3.87658,3.32547,2.90946,1.6003,62.33,-0.2355,0.0828,0.3182,596.6758,0.15244,-309.733696,-309.728286,-309.727342,-309.76258,22.267,-1622.584534295,-1634.2988723071,-1643.783043333,-1509.7088428841 -gdb_3198,C1CC2CCC1C2,3.68948,3.201,2.76562,0.0607,69.16,-0.2839,0.078,0.3619,641.2728,0.176672,-273.812948,-273.807327,-273.806383,-273.841982,23.683,-1808.649110412,-1822.008777022,-1832.678940058,-1682.752607251 -gdb_3199,C1CC2CCC1O2,3.92969,3.29082,2.83611,1.4252,61.78,-0.2501,0.0772,0.3273,603.2163,0.15266,-309.738888,-309.73343,-309.732485,-309.767907,22.298,-1625.842561023,-1637.526778603,-1647.01032212,-1513.051583327 -gdb_3200,C1CC2OCC1O2,4.13485,3.4402,2.99423,1.7508,54.85,-0.2506,0.0837,0.3343,558.2522,0.128578,-345.663299,-345.65811,-345.657166,-345.692089,20.7,-1442.076550373,-1452.1518348771,-1460.450013893,-1342.256811216 -gdb_3201,C1OC2CC1CO2,4.10431,3.46479,3.05522,2.4849,55.12,-0.2475,0.0878,0.3353,552.7923,0.128648,-345.659797,-345.654708,-345.653764,-345.688445,20.536,-1439.8790138551,-1450.017049259,-1458.315228275,-1339.97016842 -gdb_3202,C1OC2COC1C2,4.07978,3.44883,3.05944,1.3342,55.48,-0.2416,0.0938,0.3354,553.3466,0.128276,-345.65152,-345.646374,-345.64543,-345.680182,20.786,-1434.6851218621,-1444.787389253,-1453.085568269,-1334.785061553 -gdb_3203,CC1C2CC2C1=O,3.40842,3.2297,1.99012,3.1588,61.18,-0.2357,-0.0087,0.227,679.7664,0.125066,-308.512092,-308.505571,-308.504627,-308.542332,24.479,-1483.868649773,-1493.108719798,-1501.406898814,-1385.214822338 -gdb_3204,CC1C2CN2C1=O,3.51731,3.32655,2.06949,3.8424,56.94,-0.2452,-0.0115,0.2338,650.9124,0.113558,-324.558175,-324.551796,-324.550852,-324.588291,23.539,-1364.181975676,-1372.6219717261,-1380.327154737,-1271.8277110921 -gdb_3205,CC1C2NC2C1=O,3.49822,3.27436,2.02515,3.6452,57.76,-0.235,-0.0176,0.2174,657.3511,0.113362,-324.545475,-324.539064,-324.538119,-324.575634,23.815,-1356.212611376,-1364.632527138,-1372.33708264,-1263.885329679 -gdb_3206,CC1C2OC2C1=O,3.54417,3.32827,2.05449,2.772,53.85,-0.2432,-0.0299,0.2133,638.0078,0.10061,-344.426408,-344.420094,-344.419149,-344.45654,23.012,-1293.767935768,-1301.360167159,-1308.471726656,-1208.161275461 -gdb_3207,CC1N2CC2C1=O,3.58909,3.24991,2.02581,2.0706,57.86,-0.242,-0.0232,0.2189,655.1656,0.1133,-324.547957,-324.54159,-324.540646,-324.578035,23.622,-1357.770088714,-1366.217614872,-1373.922797883,-1265.391978788 -gdb_3208,CN1C2CC2C1=O,3.87652,3.19642,2.05101,3.6287,58.22,-0.235,0.0136,0.2486,648.7055,0.113804,-324.566515,-324.56009,-324.559146,-324.59675,23.436,-1369.415400736,-1377.826531372,-1385.531714383,-1277.135809723 -gdb_3209,OC1C2CC2C1=O,3.60203,3.28019,2.05843,2.0937,54.13,-0.2324,-0.018,0.2145,630.7178,0.101504,-344.434827,-344.42854,-344.427595,-344.464919,23.213,-1299.050934039,-1306.660108173,-1313.77166767,-1213.4191733721 -gdb_3210,OC1C2CN2C1=N,3.60275,3.42134,2.11899,4.2957,55.15,-0.2488,-0.0014,0.2474,620.7234,0.102267,-340.578657,-340.572451,-340.571506,-340.608586,23.075,-1228.4304436701,-1236.089818524,-1243.201378021,-1142.33620887 -gdb_3211,OC1C2CN2C1=O,3.54485,3.52494,2.13434,2.6297,50,-0.2431,-0.0216,0.2216,603.575,0.089909,-360.47888,-360.472707,-360.471763,-360.508877,22.322,-1178.0904166721,-1184.881946579,-1191.40113758,-1098.776416617 -gdb_3212,OC1C2NC2C1=O,3.69575,3.28579,2.0828,4.3094,50.41,-0.2317,-0.0296,0.202,611.4228,0.090224,-360.468392,-360.462422,-360.461478,-360.498209,22.182,-1171.50910228,-1178.428016514,-1184.947207515,-1092.082150605 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-gdb_3613,C1C2C3CC=C1C23,4.95043,3.63948,2.72594,0.924,67.04,-0.2073,-0.0286,0.1787,555.8703,0.126737,-271.277972,-271.27289,-271.271946,-271.306301,21.314,-1473.632095456,-1483.7757784411,-1492.073957457,-1374.035121994 -gdb_3614,C1N=C2OC3C1C23,5.26123,3.89255,2.82625,3.673,54.18,-0.22,-0.0583,0.1616,500.3382,0.089765,-323.229212,-323.224271,-323.223327,-323.257484,19.835,-1158.097352423,-1165.662600927,-1172.181791928,-1077.956923015 -gdb_3615,C1C2C3CCC1C23,4.30762,3.49079,2.75919,0.2126,66.01,-0.2495,0.0941,0.3435,591.4854,0.152095,-272.566631,-272.56137,-272.560426,-272.595239,22.175,-1654.425595973,-1666.2340603351,-1675.718231361,-1541.63273575 -gdb_3616,C1C2C3COC1C23,4.56679,3.63782,2.8765,1.6076,58.95,-0.2366,0.0927,0.3293,548.3764,0.128024,-308.486338,-308.481329,-308.480385,-308.514774,20.641,-1467.707782987,-1477.8966466201,-1486.194825636,-1367.921929316 -gdb_3617,C1C2C3OCC1C23,4.56054,3.64684,2.90719,1.6127,58.94,-0.2251,0.0957,0.3208,546.6478,0.127966,-308.483519,-308.478525,-308.477581,-308.511935,20.606,-1465.938835116,-1476.137111384,-1484.4352904,-1366.140431265 -gdb_3618,C1C2OCC3C2N13,4.72734,3.70968,2.95494,0.5751,55.2,-0.2337,0.0839,0.3177,525.6907,0.116348,-324.521162,-324.5163,-324.515356,-324.549478,19.753,-1340.955985059,-1350.347912262,-1358.053095273,-1247.472204275 -gdb_3619,C1CC2OC3C1C23,4.48256,3.66885,2.89715,1.6932,58.64,-0.2228,0.0893,0.3122,549.1318,0.127803,-308.483617,-308.478576,-308.477632,-308.512097,20.765,-1466.000330998,-1476.169114343,-1484.467293359,-1366.242087723 -gdb_3620,C1OC2C3OC1C23,4.75686,3.8272,3.02601,2.1074,51.73,-0.2181,0.074,0.2921,507.0227,0.10356,-344.39515,-344.390394,-344.38945,-344.423409,19.179,-1274.153259446,-1282.723149859,-1289.835336865,-1187.371274782 -gdb_3621,C1C2C3C4C1C2N34,5.44299,3.7289,3.4507,1.8913,58.33,-0.2278,0.0765,0.3043,493.0965,0.116433,-287.349937,-287.345518,-287.344574,-287.377721,18.771,-1370.186609297,-1379.8571504961,-1387.562333507,-1276.6250173971 -gdb_3622,C1C2C3C4C2C1N34,5.41252,3.73979,3.5436,1.8018,58.85,-0.2259,0.0811,0.307,490.0515,0.11619,-287.347,-287.342562,-287.341618,-287.374779,18.888,-1368.343615364,-1378.002233892,-1385.707416903,-1274.778885919 -gdb_3623,C1C2C3C4C3C2C14,5.27861,3.63731,3.41629,0.0882,62.63,-0.2375,0.1026,0.34,511.9247,0.127818,-271.304881,-271.300339,-271.299395,-271.332712,19.807,-1490.517735137,-1501.000272982,-1509.298451998,-1390.608262193 -gdb_3624,C1C2C3C4C3N1C24,5.42551,3.80792,3.55447,1.5952,58.74,-0.2176,0.081,0.2986,487.0866,0.116192,-287.337578,-287.333162,-287.332218,-287.365326,18.903,-1362.431225566,-1372.1036492921,-1379.808832303,-1268.847043342 -gdb_3625,C1C2C3C4C3N2C14,5.45662,3.76663,3.52129,1.7756,58.8,-0.221,0.0865,0.3075,489.8385,0.116314,-287.344,-287.339568,-287.338624,-287.371773,18.869,-1366.461088364,-1376.123471946,-1383.828654957,-1272.8925938651 -gdb_3626,O1C2C3C4C1C2N34,5.74208,3.81153,3.58683,0.2026,50.7,-0.2482,0.0568,0.3049,456.6318,0.092211,-323.268818,-323.264641,-323.263697,-323.296466,17.318,-1182.9504738771,-1190.995139257,-1197.514330258,-1102.418478853 -gdb_3627,O1C2C3C4C3C2C14,5.558,3.72372,3.55655,1.7358,54.71,-0.2443,0.0837,0.328,474.7499,0.103786,-307.226474,-307.22218,-307.221236,-307.25417,18.311,-1304.983404125,-1313.843831205,-1320.956018211,-1218.104155566 -gdb_3628,C1C2C3C2C2C1C32,4.40559,4.3555,3.24966,0.0269,61.98,-0.2174,0.0936,0.3111,514.9266,0.128173,-271.336957,-271.332362,-271.331418,-271.364834,20.053,-1510.645713821,-1521.094993689,-1529.393172705,-1410.765106291 -gdb_3629,C1C2C3C2C2C3N12,4.62883,4.40183,3.38226,1.5918,58.27,-0.2245,0.0769,0.3013,491.3825,0.116509,-287.377993,-287.373525,-287.372581,-287.405796,19.106,-1387.792001801,-1397.431795059,-1405.13697807,-1294.2423325721 -gdb_3630,C1C2C3C2N2C1C32,4.52563,4.51184,3.32929,1.8073,58.21,-0.2228,0.0788,0.3016,493.7569,0.116555,-287.379629,-287.375147,-287.374203,-287.407453,19.09,-1388.8186065251,-1398.4496146571,-1406.154797668,-1295.282114985 -gdb_3631,O1C2C3C2C2C1C32,4.59499,4.58277,3.44438,1.3042,54.11,-0.2327,0.0888,0.3214,473.638,0.104154,-307.253245,-307.248943,-307.247999,-307.280943,18.428,-1321.782447564,-1330.637854572,-1337.750041578,-1234.904454023 -gdb_3632,C#Cc1ccn[nH]1,9.51838,1.97512,1.63571,1.7242,62.04,-0.2345,-0.0213,0.2132,695.2956,0.080327,-302.288351,-302.282618,-302.281674,-302.317702,21.341,-1183.279288593,-1189.4589972251,-1195.385192221,-1110.449339035 -gdb_3633,C#Cc1ccno1,9.76796,2.00898,1.66628,2.9145,58.81,-0.2528,-0.0485,0.2043,675.6484,0.067023,-322.135917,-322.130368,-322.129423,-322.165183,20.275,-1099.8965201821,-1105.303137726,-1110.635709208,-1033.7507964921 -gdb_3634,C#Cc1cnn[nH]1,9.99253,1.97623,1.64993,4.0454,58.04,-0.2523,-0.0389,0.2135,676.362,0.068171,-318.323005,-318.317441,-318.316496,-318.352268,20.287,-1056.4208141351,-1061.817391535,-1067.149963017,-989.913017752 -gdb_3635,C#Cc1cnno1,10.2986,2.00602,1.67898,3.7751,55.07,-0.2707,-0.0699,0.2007,657.2493,0.05461,-338.17596,-338.170482,-338.169538,-338.205178,19.651,-976.419691725,-980.981682155,-985.721885141,-916.62122157 -gdb_3636,C#Cc1c[nH]nc1,9.55607,1.92129,1.59967,2.2269,60.69,-0.2281,-0.0002,0.228,706.3058,0.08027,-302.288055,-302.282301,-302.281357,-302.31742,21.484,-1183.093545929,-1189.2600768721,-1195.186271868,-1110.2723814971 -gdb_3637,C#Cc1c[nH]nn1,9.87528,1.98682,1.65404,4.3471,57.1,-0.2438,-0.015,0.2288,677.1945,0.068028,-318.32151,-318.315953,-318.315009,-318.350741,20.396,-1055.48268818,-1060.883658143,-1066.216857134,-988.9548115091 -gdb_3638,C#Cc1cnoc1,9.65334,1.91972,1.60128,2.4093,56.59,-0.2496,-0.0317,0.2179,693.5628,0.066987,-322.135797,-322.130212,-322.129268,-322.165112,20.451,-1099.8212191021,-1105.205246322,-1110.538445313,-1033.7062433531 -gdb_3639,C#Cc1conn1,9.7748,1.98615,1.65074,3.3419,53.58,-0.2604,-0.0535,0.2069,666.3629,0.054277,-338.175569,-338.170014,-338.16907,-338.204838,20.031,-976.174335706,-980.688007943,-985.428210929,-916.40786851 -gdb_3640,C#Cc1ncno1,10.20863,2.07599,1.72517,1.6863,53.73,-0.2809,-0.0666,0.2143,645.709,0.055518,-338.195462,-338.190085,-338.189141,-338.224631,19.038,-988.657372243,-993.282741082,-998.022944068,-928.828154147 -gdb_3641,C#Cc1cc[nH]n1,9.43113,1.98609,1.6406,2.7542,60.83,-0.2328,-0.0054,0.2274,695.3336,0.080184,-302.286171,-302.280451,-302.279507,-302.315481,21.442,-1181.911318973,-1188.0991852221,-1194.025380218,-1109.055641546 -gdb_3642,C#Cc1nc[nH]n1,9.82529,2.05279,1.69803,2.9231,56.32,-0.2482,-0.019,0.2292,665.1613,0.06865,-318.344936,-318.33941,-318.338465,-318.374141,20.131,-1070.182714014,-1075.603136756,-1080.935708238,-1003.638522109 -gdb_3643,C#Cc1cn[nH]n1,9.94865,1.99077,1.65883,0.2602,56.63,-0.2502,-0.0263,0.2239,675.1099,0.068776,-318.327053,-318.321532,-318.320588,-318.356271,20.086,-1058.960970567,-1064.384530854,-1069.717729845,-992.424936279 -gdb_3644,C#Cc1n[nH]nn1,10.31353,2.0564,1.71454,2.1395,52.68,-0.2707,-0.0435,0.2273,646.8846,0.056456,-334.36233,-334.35697,-334.356026,-334.391449,19.064,-932.493434216,-937.128843199,-941.869046185,-872.272650504 -gdb_3645,C#Cc1ccon1,9.68151,1.98315,1.64599,2.8953,56.53,-0.2637,-0.0382,0.2255,681.1504,0.066972,-322.133444,-322.127893,-322.126949,-322.162707,20.365,-1098.344690425,-1103.750052951,-1109.083251942,-1032.197084208 -gdb_3646,C#Cc1ncon1,10.1078,2.04649,1.70191,1.0381,52.08,-0.2778,-0.0529,0.2249,651.7952,0.05546,-338.194242,-338.188862,-338.187918,-338.223412,19.13,-987.891811263,-992.515297575,-997.255500561,-928.063220676 -gdb_3647,C#Cc1cnon1,9.98363,1.98632,1.65671,3.4069,52.87,-0.2819,-0.0669,0.215,664.3624,0.0549,-338.156727,-338.151318,-338.150374,-338.185926,19.386,-964.350811128,-968.956099679,-973.696302665,-904.540418302 -gdb_3648,C#Cc1nnon1,10.22655,2.05253,1.70944,2.5783,49.38,-0.296,-0.088,0.208,637.2897,0.042374,-354.197108,-354.191762,-354.190818,-354.226257,18.783,-841.086080713,-844.841722078,-848.988929059,-787.621686404 -gdb_3649,c1cnn2c1CC2,6.64978,2.96368,2.10499,2.9336,60.06,-0.235,0.0333,0.2683,597.8768,0.105219,-303.481839,-303.476542,-303.475597,-303.51102,19.699,-1304.352130071,-1312.582538115,-1319.694097612,-1218.044542211 -gdb_3650,c1c2n(nn1)CC2,6.97393,2.94237,2.12541,5.1764,56.12,-0.2523,0.0088,0.2611,579.9325,0.093099,-319.515995,-319.510864,-319.509919,-319.544908,18.834,-1177.181156131,-1184.6265504161,-1191.145113908,-1097.0827698261 -gdb_3651,c1nc2n(n1)CC2,6.84537,3.0441,2.16538,3.611,55.31,-0.2556,0.0196,0.2752,572.8344,0.093655,-319.540355,-319.535186,-319.534242,-319.569547,18.587,-1192.467275371,-1199.888824314,-1206.408015315,-1112.543964077 -gdb_3652,Cc1cn[nH]c1C,3.59338,3.22394,1.73597,2.6618,63.03,-0.2217,0.0291,0.2508,721.2685,0.12621,-304.733723,-304.726411,-304.725467,-304.76592,25.376,-1462.068987113,-1470.81207001,-1479.110249026,-1364.283004625 -gdb_3653,Cc1cnoc1C,3.58098,3.30023,1.75487,3.368,59.65,-0.2418,-0.0025,0.2393,704.9581,0.113164,-324.58767,-324.580652,-324.579708,-324.619193,24.301,-1382.6903536311,-1390.72937143,-1398.434554441,-1291.2189942101 -gdb_3654,Cc1c(nn[nH]1)C,3.55692,3.39488,1.77537,4.6004,59.43,-0.2382,0.0054,0.2436,697.4367,0.114074,-320.773105,-320.765963,-320.765019,-320.805258,24.383,-1338.177375207,-1346.137954381,-1353.843137392,-1246.74115629 -gdb_3655,Cc1c(onn1)C,3.52739,3.48847,1.79299,4.1512,56.29,-0.2563,-0.03,0.2263,681.7208,0.100671,-340.632285,-340.62535,-340.624406,-340.663589,23.796,-1262.0824963221,-1269.2844171151,-1276.396604121,-1176.8510863971 -gdb_3656,Cc1c(cn[nH]1)N,3.6937,3.2725,1.76251,2.3151,59.64,-0.1973,0.0303,0.2276,692.5555,0.11551,-320.776472,-320.769428,-320.768484,-320.807493,25.132,-1340.29019801,-1348.312273066,-1356.017456077,-1248.1436389051 -gdb_3657,Cc1c(cno1)N,3.63407,3.39087,1.77832,3.9418,56.56,-0.2104,-0.0001,0.2104,676.7214,0.102362,-340.629609,-340.622833,-340.621889,-340.660373,24.068,-1260.403282238,-1267.704976962,-1274.817163968,-1174.833017453 -gdb_3658,Cc1c(nn[nH]1)N,3.67375,3.44432,1.80484,4.1563,56.2,-0.2096,0.0069,0.2164,668.4957,0.103635,-336.819674,-336.812929,-336.811984,-336.850301,23.976,-1218.795670484,-1226.116190478,-1233.227749975,-1132.7792468 -gdb_3659,Cc1c(nno1)N,3.6429,3.53815,1.82407,3.9411,53.06,-0.2287,-0.0301,0.1986,652.8042,0.089955,-356.676972,-356.670229,-356.669285,-356.707806,23.379,-1141.519819661,-1147.953041929,-1154.47223293,-1062.3708544731 -gdb_3660,Cc1cn[nH]c1N,3.71752,3.2589,1.76252,3.2758,59.52,-0.2015,0.0381,0.2396,692.6603,0.115439,-320.778723,-320.771681,-320.770737,-320.809729,25.202,-1341.702720769,-1349.726050843,-1357.431233854,-1249.546749029 -gdb_3661,Cc1c([nH]nn1)N,3.66546,3.44857,1.80303,5.1193,56.13,-0.215,0.0147,0.2297,668.644,0.103211,-336.817321,-336.810451,-336.809507,-336.848254,24.268,-1217.319141807,-1224.561223176,-1231.673410182,-1131.494735877 -gdb_3662,Cc1cnoc1N,3.75341,3.31973,1.78425,3.9006,56.34,-0.2097,0.0145,0.2242,675.4115,0.102298,-340.636727,-340.629883,-340.628939,-340.668109,24.208,-1264.8698913,-1272.128915412,-1279.241102418,-1179.687427077 -gdb_3663,Cc1c(onn1)N,3.68833,3.50383,1.81962,5.0224,53.57,-0.2228,-0.0137,0.2091,652.8895,0.089469,-356.682218,-356.67537,-356.674426,-356.713365,24.094,-1144.811731875,-1151.179065698,-1157.698256699,-1065.859177004 -gdb_3664,Cc1c(cn[nH]1)O,3.73655,3.31088,1.77489,1.2915,55.91,-0.2049,0.0258,0.2306,672.8334,0.102811,-340.654233,-340.647305,-340.646361,-340.685424,24.331,-1275.855063854,-1283.06137721,-1290.173564216,-1190.552745412 -gdb_3665,Cc1c(nn[nH]1)O,3.73929,3.47163,1.82073,3.3047,52.42,-0.2219,-0.0004,0.2215,648.674,0.091261,-356.699649,-356.693192,-356.692248,-356.730236,22.826,-1155.7498412541,-1162.362531096,-1168.881722097,-1076.445881343 -gdb_3666,Cc1c(nno1)O,3.72056,3.55931,1.83995,2.9041,49.5,-0.2397,-0.0375,0.2023,632.9049,0.077645,-376.554863,-376.548497,-376.547553,-376.585224,22.22,-1077.166261675,-1082.947502092,-1088.873697088,-1004.458048863 -gdb_3667,Cc1cn[nH]c1O,3.77347,3.28495,1.7756,2.8673,55.24,-0.2106,0.0408,0.2514,673.3183,0.102838,-340.656722,-340.649872,-340.648928,-340.687789,24.23,-1277.416933755,-1284.672192813,-1291.784379819,-1192.036804197 -gdb_3668,Cc1cc(n[nH]1)C,7.29174,1.95107,1.56925,2.3692,63.81,-0.2276,0.0311,0.2587,793.846,0.126068,-304.737418,-304.730148,-304.729203,-304.769128,25.553,-1464.387632868,-1473.157071143,-1481.45462265,-1366.2960534971 -gdb_3669,Cc1cc(on1)C,7.58248,1.96879,1.59392,3.0064,60.27,-0.2475,0.0008,0.2483,773.7674,0.113095,-324.592116,-324.585175,-324.584231,-324.623144,24.421,-1385.480258645,-1393.567594637,-1401.272777648,-1293.6982822691 -gdb_3670,Cc1cc(n[nH]1)N,7.44031,1.99441,1.59195,2.1592,60.19,-0.196,0.036,0.232,759.1301,0.115322,-320.785748,-320.778681,-320.777737,-320.81738,25.405,-1346.1109714941,-1354.118613843,-1361.823796854,-1254.3478203881 -gdb_3671,Cc1cc(no1)N,7.70021,2.01856,1.61857,3.1721,56.75,-0.226,0.0088,0.2348,738.6505,0.102564,-340.641282,-340.63467,-340.633726,-340.671701,24.08,-1267.728194795,-1275.1328009951,-1282.244988001,-1181.941439405 -gdb_3672,Cc1cc(n[nH]1)O,7.56568,2.00939,1.60358,2.4854,55.89,-0.2148,0.0292,0.244,736.1172,0.102979,-340.66616,-340.659386,-340.658442,-340.69849,24.122,-1283.339363697,-1290.642313439,-1297.754500445,-1198.751778006 -gdb_3673,Cc1cc(no1)O,7.83458,2.03311,1.63058,1.9537,52.61,-0.247,0.0004,0.2474,716.0947,0.090286,-360.520081,-360.513792,-360.512848,-360.550356,22.655,-1203.9444149811,-1210.6631538441,-1217.182344845,-1124.8048624281 -gdb_3674,Cc1cncnn1,6.0111,2.75406,1.91112,2.7843,57.36,-0.2363,-0.0706,0.1657,634.1437,0.091479,-319.571638,-319.565723,-319.564779,-319.601765,20.727,-1212.097639418,-1219.051066647,-1225.570257648,-1132.761049039 -gdb_3675,Cc1cnncn1,6.18294,2.69067,1.89682,3.2499,57.25,-0.2371,-0.0672,0.17,636.8701,0.091367,-319.572842,-319.566801,-319.565857,-319.605232,20.709,-1212.853160254,-1219.727521349,-1226.24671235,-1134.936622742 -gdb_3676,Cc1cnnnn1,6.2664,2.73535,1.92692,5.0522,53.66,-0.2565,-0.0879,0.1686,617.7473,0.077777,-335.56643,-335.560367,-335.559423,-335.596868,20.659,-1060.225401202,-1066.196776846,-1072.122971842,-987.461340089 -gdb_3677,Cc1c[nH]nc1C,3.63992,3.22465,1.74682,1.952,62.78,-0.2269,0.0334,0.2603,718.0179,0.126214,-304.734646,-304.727519,-304.726575,-304.76573,25.519,-1462.64817792,-1471.507349982,-1479.805528998,-1364.1637779151 -gdb_3678,Cc1c[nH]nc1N,3.76852,3.27179,1.7753,1.7753,59.4,-0.1975,0.0387,0.2361,688.8492,0.115504,-320.783029,-320.776103,-320.775159,-320.813624,25.333,-1344.404774523,-1352.500895641,-1360.206078652,-1251.990896584 -gdb_3679,Cc1c[nH]nc1O,3.81551,3.30458,1.79043,1.9014,55.4,-0.2139,0.0323,0.2462,669.7796,0.103164,-340.663379,-340.656699,-340.655755,-340.694003,24.129,-1281.594261168,-1288.956196756,-1296.068383762,-1195.936145123 -gdb_3680,Cc1conc1C,3.63878,3.24223,1.75178,3.228,58.85,-0.2498,0.0001,0.2499,704.7065,0.113283,-324.586663,-324.579808,-324.578864,-324.617459,24.335,-1382.058452068,-1390.199753834,-1397.904936845,-1290.130893604 -gdb_3681,Cc1conc1N,3.7875,3.28295,1.78202,3.4669,55.54,-0.2301,0.0088,0.2388,674.9587,0.102779,-340.635968,-340.629419,-340.628475,-340.666206,23.958,-1264.393611969,-1271.837751236,-1278.949938242,-1178.49327745 -gdb_3682,Cc1conc1O,3.83551,3.31527,1.798,2.0641,51.68,-0.2538,0.0009,0.2547,656.0448,0.09054,-360.514766,-360.508513,-360.507569,-360.544911,22.563,-1200.6092046461,-1207.350533833,-1213.869724834,-1121.388075923 -gdb_3683,Cc1[nH]nc(n1)C,7.11031,2.09045,1.6486,2.6378,59.28,-0.245,0.0178,0.2627,752.112,0.114656,-320.804155,-320.797088,-320.796143,-320.836094,24.286,-1357.661529657,-1365.669172006,-1373.373727508,-1266.091023814 -gdb_3684,Cc1nc(on1)C,7.42024,2.10254,1.67234,1.5938,55.64,-0.2761,-0.0138,0.2623,733.3854,0.101619,-340.660106,-340.653314,-340.65237,-340.691244,23.266,-1279.540424211,-1286.8320787911,-1293.944265797,-1194.204847792 -gdb_3685,Cc1[nH]nc(n1)N,7.25846,2.1488,1.67799,2.2278,55.81,-0.2076,0.0262,0.2339,716.5243,0.104136,-336.855265,-336.848528,-336.847584,-336.886426,24.04,-1241.129343303,-1248.454883369,-1255.567070375,-1155.448009425 -gdb_3686,Cc1nc(no1)N,7.51908,2.16795,1.70292,1.8952,52.17,-0.2359,-0.005,0.2308,697.688,0.09111,-356.712023,-356.705546,-356.704602,-356.74262,22.978,-1163.51463762,-1170.114777282,-1176.633968283,-1084.216952799 -gdb_3687,Cc1[nH]nc(n1)O,7.30815,2.16989,1.69068,3.4735,51.51,-0.2303,0.0165,0.2468,694.5581,0.091921,-356.732861,-356.72648,-356.725536,-356.763609,22.572,-1176.590670162,-1183.251050688,-1189.770241689,-1097.3877392 -gdb_3688,Cc1nc(no1)O,7.5822,2.18673,1.71534,3.3509,48.02,-0.262,-0.0173,0.2448,676.4096,0.078737,-376.587043,-376.580822,-376.579877,-376.617925,21.523,-1097.359501295,-1103.231730517,-1109.157298004,-1024.978220672 -gdb_3689,Cc1nccnn1,5.99624,2.81573,1.93894,2.2358,57.57,-0.2342,-0.0709,0.1633,628.3686,0.091389,-319.573117,-319.567234,-319.56629,-319.603096,20.75,-1213.025725229,-1219.999232746,-1226.518423747,-1133.596263518 -gdb_3690,Cc1ncnnn1,6.30421,2.81737,1.97085,3.0693,53.18,-0.2533,-0.092,0.1613,607.568,0.078692,-335.598739,-335.592751,-335.591807,-335.629295,20.236,-1080.499589483,-1086.518028302,-1092.444223298,-1007.809574432 -gdb_3691,Cc1[nH]c(nn1)C,7.27251,2.05317,1.63383,5.488,59.86,-0.2395,0.0246,0.2641,757.131,0.114286,-320.795216,-320.788281,-320.787337,-320.826056,24.486,-1352.052226706,-1360.142700243,-1367.847883254,-1259.792088472 -gdb_3692,Cc1nnc(o1)C,7.1025,2.16253,1.69276,3.5228,55.94,-0.262,-0.0009,0.2611,725.9997,0.101749,-340.669862,-340.66319,-340.662246,-340.700439,23.23,-1285.662402015,-1293.029357675,-1300.141544681,-1199.974793047 -gdb_3693,Cc1[nH]c(=O)[nH]n1,7.33338,2.15928,1.68567,3.2974,51.95,-0.2205,0.0218,0.2422,694.1501,0.09183,-356.748545,-356.742198,-356.741254,-356.77862,22.808,-1186.432521318,-1193.11423715,-1199.633428151,-1106.807276799 -gdb_3694,Cc1n[nH]c(=O)o1,7.25879,2.26305,1.74392,3.0009,48.42,-0.2451,0.0033,0.2484,666.3047,0.079198,-376.622509,-376.616399,-376.615455,-376.65244,21.51,-1119.614735489,-1125.55661821,-1131.482813206,-1046.6366938071 -gdb_3695,Cc1cc([nH]n1)N,7.43277,1.99147,1.59071,3.1251,60.16,-0.2023,0.0433,0.2457,759.8392,0.115209,-320.782523,-320.775492,-320.774547,-320.813287,25.486,-1344.087254969,-1352.117487642,-1359.822043144,-1251.779426051 -gdb_3696,Cc1nc([nH]n1)N,7.23082,2.14807,1.6769,3.2121,55.71,-0.22,0.0354,0.2555,717.0252,0.104074,-336.853985,-336.847324,-336.846379,-336.884262,24.154,-1240.326131783,-1247.699362533,-1254.81092203,-1154.090079949 -gdb_3697,Cc1cc([nH]n1)O,7.55069,2.00627,1.60085,2.6279,55.64,-0.2146,0.0456,0.2602,736.919,0.102772,-340.660793,-340.654071,-340.653127,-340.691202,24.407,-1279.971522894,-1287.307103104,-1294.41929011,-1194.178492414 -gdb_3698,Cc1nc([nH]n1)O,7.3446,2.16655,1.69055,1.6812,51.28,-0.2365,0.0333,0.2697,694.5726,0.091918,-356.733974,-356.727706,-356.726762,-356.763948,22.679,-1177.289087679,-1184.020376722,-1190.539567723,-1097.6004647511 -gdb_3699,Cc1c(c[nH]n1)N,3.7373,3.28919,1.77295,2.4807,59.57,-0.1916,0.0358,0.2274,688.8918,0.115244,-320.777491,-320.770465,-320.769521,-320.808243,25.509,-1340.929629681,-1348.962999899,-1356.66818291,-1248.614270655 -gdb_3700,Cc1c(c[nH]n1)O,3.74973,3.33123,1.78369,0.5157,55.53,-0.2077,0.0293,0.2371,670.0325,0.102681,-340.654465,-340.647629,-340.646685,-340.685112,24.496,-1276.000645942,-1283.264690126,-1290.376877132,-1190.356962604 -gdb_3701,Cc1c(n[nH]n1)C,3.59589,3.41248,1.78973,0.6497,58.7,-0.2461,0.0073,0.2534,693.1978,0.114674,-320.779994,-320.773005,-320.772061,-320.811211,24.293,-1342.500284708,-1350.556872759,-1358.26205577,-1250.476717367 -gdb_3702,Cc1c(n[nH]n1)N,3.71138,3.47428,1.81917,1.4768,55.55,-0.212,0.0121,0.224,663.9821,0.103997,-336.82739,-336.820658,-336.819714,-336.857867,24.145,-1223.637529928,-1230.966207539,-1238.078394545,-1137.526979894 -gdb_3703,Cc1c(n[nH]n1)O,3.7584,3.50681,1.83473,0.8337,51.65,-0.2301,0.0046,0.2347,645.063,0.091585,-356.705991,-356.699516,-356.698572,-356.736444,22.94,-1159.729503332,-1166.330898012,-1172.850089013,-1080.341457215 -gdb_3704,CC1=NOC(=N)O1,7.32521,2.2811,1.75852,2.6514,49.8,-0.2531,-0.0087,0.2444,667.7146,0.078292,-376.570141,-376.564178,-376.563234,-376.599917,21.323,-1086.753344177,-1092.787470721,-1098.713665717,-1013.6780386 -gdb_3705,Cc1[nH]c(=O)on1,7.5352,2.18199,1.71014,5.6376,48.36,-0.2562,-0.0015,0.2546,676.4726,0.078985,-376.604793,-376.598768,-376.597824,-376.634607,21.512,-1108.497786045,-1114.493007031,-1120.419202027,-1035.44632581 -gdb_3706,Cc1noc(=O)o1,7.46415,2.28643,1.76961,4.3069,44.83,-0.2863,-0.018,0.2683,649.0206,0.066413,-396.477101,-396.471352,-396.470408,-396.506743,20.108,-1040.640845312,-1045.920706038,-1051.253905029,-974.219017662 -gdb_3707,Cc1cc(on1)N,7.7438,2.01847,1.61953,3.6044,56.97,-0.2139,0.0205,0.2344,738.1728,0.102364,-340.641866,-340.635241,-340.634297,-340.67209,24.35,-1268.094660051,-1275.491108634,-1282.60329564,-1182.185540406 -gdb_3708,Cc1nc(on1)N,7.566,2.16842,1.70487,2.6757,52.25,-0.241,0.0111,0.2521,696.961,0.091162,-356.714706,-356.708346,-356.707402,-356.744664,23.105,-1165.198244267,-1171.871802482,-1178.390993483,-1085.499581195 -gdb_3709,Cc1c(con1)N,3.75327,3.30139,1.78029,3.8733,55.74,-0.2146,0.0035,0.2181,675.0011,0.102447,-340.629283,-340.622621,-340.621677,-340.659656,24.167,-1260.198714304,-1267.571945054,-1274.68413206,-1174.3830935 -gdb_3710,Cc1c(non1)C,3.59299,3.41486,1.78974,4.0696,55.13,-0.2902,-0.0326,0.2576,681.9821,0.101172,-340.615011,-340.608289,-340.607345,-340.645741,23.463,-1251.242905856,-1258.578486066,-1265.690673072,-1165.651305765 -gdb_3711,Cc1c(non1)N,3.73315,3.46658,1.82171,4.6461,52.04,-0.2461,-0.025,0.2211,651.9948,0.090578,-356.663387,-356.656969,-356.656025,-356.693521,23.165,-1132.995109896,-1139.632272589,-1146.15146359,-1053.406888408 -gdb_3712,CCc1ccn[nH]1,6.80861,1.8713,1.63672,2.6876,62.61,-0.2313,0.0261,0.2573,780.9249,0.127531,-304.728323,-304.721644,-304.7207,-304.759587,24.075,-1458.680438513,-1467.8207346071,-1476.118913623,-1360.3089901281 -gdb_3713,CCc1ccno1,6.9613,1.94664,1.66785,3.0629,59.36,-0.2518,-0.0069,0.2449,754.7058,0.114351,-324.581906,-324.575436,-324.574491,-324.612826,23.049,-1379.0733917551,-1387.4562844861,-1395.160839988,-1287.223644407 -gdb_3714,CCc1cnn[nH]1,7.11252,1.87822,1.63886,4.871,58.79,-0.2501,0.0024,0.2525,762.3412,0.115437,-320.764569,-320.758051,-320.757107,-320.795711,23.043,-1332.820958383,-1341.1731031731,-1348.878286184,-1240.750327867 -gdb_3715,CCc1cnno1,7.28973,1.93387,1.67104,4.0989,55.89,-0.2692,-0.0348,0.2344,738.0723,0.101805,-340.623773,-340.617316,-340.616372,-340.654655,22.606,-1256.7411397141,-1264.243009809,-1271.355196815,-1171.244920991 -gdb_3716,CCc1c[nH]nc1,6.85545,1.81699,1.59359,2.2314,62.33,-0.2324,0.0266,0.259,794.2946,0.127511,-304.725676,-304.719005,-304.718061,-304.756886,24.109,-1457.0194221901,-1466.164738356,-1474.462917372,-1358.6140883191 -gdb_3717,CCc1c[nH]nn1,7.05638,1.90454,1.65301,4.0273,58.84,-0.2496,0.0024,0.2519,759.0825,0.115359,-320.764992,-320.758501,-320.757557,-320.79604,23.119,-1333.08639469,-1341.4554822231,-1349.160665234,-1240.9567783281 -gdb_3718,CCc1cnoc1,6.94839,1.82223,1.58521,3.2791,58.51,-0.2544,-0.0084,0.246,781.6857,0.11437,-324.576188,-324.569714,-324.56877,-324.607192,23.027,-1375.485295293,-1383.865677988,-1391.570860999,-1283.688258701 -gdb_3719,CCc1conn1,7.43139,1.92579,1.55888,3.8266,54.89,-0.2681,-0.0355,0.2326,757.6439,0.101698,-340.620294,-340.613864,-340.61292,-340.651413,22.581,-1254.558035903,-1262.076848741,-1269.189035747,-1169.210536813 -gdb_3720,CCc1[nH]ncn1,7.27666,1.94758,1.64976,3.0213,58.19,-0.2552,0.0145,0.2698,752.8529,0.116214,-320.793141,-320.786681,-320.785737,-320.82436,22.751,-1350.750145531,-1359.138685843,-1366.843868854,-1258.727833208 -gdb_3721,CCc1ncno1,7.18421,2.00323,1.72739,1.9727,54.73,-0.2855,-0.0226,0.2629,724.09,0.1029,-340.647224,-340.640879,-340.639935,-340.678449,21.87,-1271.456853273,-1279.029004376,-1286.141191382,-1186.175870137 -gdb_3722,CCc1cc[nH]n1,6.81263,1.88376,1.63246,1.928,62.54,-0.2393,0.0281,0.2674,781.2499,0.127347,-304.72872,-304.722039,-304.721095,-304.760046,24.219,-1458.929559586,-1468.068600662,-1476.366779678,-1360.597016759 -gdb_3723,CCc1nc[nH]n1,7.0695,1.97016,1.68741,2.3232,58.28,-0.2562,0.0127,0.2689,746.512,0.116034,-320.792773,-320.786328,-320.785384,-320.823648,22.89,-1350.519222219,-1358.917175166,-1366.622358177,-1258.2810468 -gdb_3724,CCc1cn[nH]n1,7.04001,1.88386,1.66555,0.5055,58.34,-0.2583,-0.0005,0.2579,759.1156,0.116027,-320.770681,-320.764186,-320.763242,-320.801981,22.862,-1336.656293391,-1345.022870888,-1352.728053899,-1244.6848092971 -gdb_3725,CCc1n[nH]nn1,7.26294,1.96676,1.71582,1.9966,54.61,-0.2866,-0.024,0.2625,727.3957,0.103844,-336.811524,-336.805191,-336.804247,-336.842703,21.873,-1213.681472134,-1221.260525836,-1228.372712842,-1128.011433418 -gdb_3726,CCc1ccon1,6.97654,1.88583,1.6273,2.8569,58.67,-0.2611,-0.0058,0.2552,767.4371,0.114278,-324.579943,-324.573481,-324.572537,-324.610824,23.126,-1377.841591588,-1386.229504391,-1393.934687402,-1285.967371389 -gdb_3727,CCc1ncon1,7.20798,1.96805,1.68951,1.166,54.44,-0.2903,-0.0227,0.2676,732.5749,0.102894,-340.645686,-340.639404,-340.63846,-340.676378,21.918,-1270.491744431,-1278.103428601,-1285.215615607,-1184.876298998 -gdb_3728,CCc1cnon1,7.10211,1.88973,1.64198,3.7874,54.89,-0.2997,-0.0414,0.2583,749.9674,0.10222,-340.604189,-340.597835,-340.596891,-340.635149,22.183,-1244.452003458,-1252.01850698,-1259.130693986,-1159.004730437 -gdb_3729,CCc1nnon1,7.25191,1.97193,1.70332,2.8572,51.43,-0.3167,-0.0687,0.248,717.4002,0.089852,-356.649302,-356.643036,-356.642092,-356.680079,21.552,-1124.156645631,-1130.889189692,-1137.408380693,-1044.97191243 -gdb_3730,CCn1cccn1,6.79423,2.01952,1.73776,2.2096,62.93,-0.2366,0.0261,0.2626,747.651,0.127378,-304.724717,-304.718192,-304.717248,-304.755771,23.551,-1456.417641059,-1465.654573539,-1473.952752555,-1357.914415784 -gdb_3731,CCn1ccnn1,7.03098,2.00382,1.76024,4.5391,58.79,-0.2554,0.0031,0.2585,729.4899,0.115235,-320.761312,-320.75488,-320.753935,-320.792587,22.628,-1330.77716157,-1339.183272134,-1346.887827636,-1238.789989751 -gdb_3732,CCn1cncn1,7.15367,2.02548,1.74801,3.2434,58.28,-0.2607,0.0109,0.2717,727.0316,0.11617,-320.786981,-320.780664,-320.77972,-320.817692,22.234,-1346.884690091,-1355.36296419,-1363.068147201,-1254.543603196 -gdb_3733,CCn1cnnc1,7.04926,1.94697,1.7191,6.1034,57.79,-0.2475,0.0189,0.2664,739.1833,0.115435,-320.774305,-320.767855,-320.766911,-320.805382,22.638,-1338.930386007,-1347.325201409,-1355.03038442,-1246.818967406 -gdb_3734,CCn1cnnn1,7.2626,2.01943,1.77465,5.837,54.5,-0.2805,-0.0133,0.2672,709.8487,0.103318,-336.802659,-336.796362,-336.795418,-336.833664,21.645,-1208.118604849,-1215.720248875,-1222.832435881,-1122.339379567 -gdb_3735,CCn1nccn1,6.89105,2.07477,1.81204,0.6337,59.12,-0.2569,0.0007,0.2576,717.6135,0.115917,-320.768781,-320.762423,-320.761479,-320.799831,22.306,-1335.464026291,-1343.916572521,-1351.621755532,-1243.335664947 -gdb_3736,CCn1ncnn1,7.31494,2.07598,1.80229,2.9968,55.02,-0.2884,-0.022,0.2664,701.3926,0.103868,-336.808333,-336.802123,-336.801179,-336.839142,21.349,-1211.679090915,-1219.335328224,-1226.44751523,-1125.776873869 -gdb_3737,CCn1nnnn1,7.43112,2.07042,1.83731,4.9881,51.22,-0.3169,-0.0439,0.273,683.373,0.091004,-352.82952,-352.823336,-352.822391,-352.860599,20.751,-1076.369952754,-1083.153325044,-1089.671888536,-997.014537105 -gdb_3738,Cc1cnn(c1)C,7.14287,2.00998,1.60029,2.2288,64.09,-0.2255,0.0279,0.2534,780.9089,0.126236,-304.726439,-304.719229,-304.718285,-304.758379,24.805,-1457.498211557,-1466.305300372,-1474.603479388,-1359.550959256 -gdb_3739,Cc1cn(nn1)C,7.6649,2.03642,1.64206,4.2223,60.23,-0.2439,0.006,0.2499,754.2101,0.114118,-320.766684,-320.759646,-320.758702,-320.798504,23.909,-1334.148139918,-1342.173980028,-1349.879163039,-1242.502960504 -gdb_3740,Cn1cc(cn1)N,7.3369,2.04513,1.61925,2.5426,60.89,-0.1914,0.0299,0.2212,747.7096,0.115351,-320.769272,-320.762279,-320.761335,-320.800604,24.701,-1335.77213321,-1343.826211225,-1351.531394236,-1243.820729404 -gdb_3741,Cn1cc(nn1)N,7.91751,2.07805,1.66727,4.0477,57.06,-0.2081,0.0075,0.2155,719.7891,0.103619,-336.813559,-336.806946,-336.806002,-336.843992,23.605,-1214.958452949,-1222.361804131,-1229.473991137,-1128.820292519 -gdb_3742,Cn1cc(cn1)O,7.40863,2.06036,1.62881,0.8201,56.55,-0.2082,0.0243,0.2325,725.2407,0.102836,-340.646339,-340.639599,-340.638655,-340.677607,23.655,-1270.901507808,-1278.225792856,-1285.337979862,-1185.647507559 -gdb_3743,Cn1cc(nn1)O,8.03971,2.09599,1.68027,3.0658,52.77,-0.227,-0.0003,0.2266,696.8324,0.091379,-356.693135,-356.6869,-356.685956,-356.723234,22.267,-1151.662247628,-1158.414244468,-1164.933435469,-1072.052063325 -gdb_3744,Cc1ccn(n1)C,6.53296,2.13953,1.64483,1.9656,64.2,-0.2287,0.0301,0.2589,764.3023,0.126086,-304.72964,-304.72244,-304.721496,-304.761946,24.889,-1459.506867866,-1468.320231771,-1476.618410787,-1361.789283859 -gdb_3745,Cn1ccc(n1)N,6.69705,2.18546,1.66877,1.7751,60.9,-0.195,0.0352,0.2302,730.7315,0.1156,-320.777849,-320.771048,-320.770104,-320.808741,24.57,-1341.154277903,-1349.328837646,-1357.034020657,-1248.926770137 -gdb_3746,Cn1ccc(n1)O,6.76738,2.20545,1.68098,2.3359,56.45,-0.2132,0.028,0.2412,708.1475,0.103371,-340.657975,-340.651529,-340.650585,-340.688556,23.232,-1278.2032025321,-1285.711975226,-1292.824162232,-1192.5181036 -gdb_3747,Cc1ncn(n1)C,7.04007,2.15833,1.68672,2.7034,59.61,-0.2487,0.016,0.2646,737.7455,0.114983,-320.794248,-320.787391,-320.786447,-320.825326,23.582,-1351.444797994,-1359.584217233,-1367.289400244,-1259.334006902 -gdb_3748,Cn1cnc(n1)N,7.26739,2.20846,1.71487,2.2355,56.3,-0.2089,0.0214,0.2303,703.3451,0.104548,-336.845442,-336.838983,-336.838039,-336.875644,23.247,-1234.965322396,-1242.465309964,-1249.57749697,-1148.682207387 -gdb_3749,Cn1cnc(n1)O,7.43829,2.21865,1.72754,3.0677,51.91,-0.2323,0.0118,0.2441,682.1995,0.092289,-356.723059,-356.716928,-356.715984,-356.753048,21.817,-1170.439826944,-1177.25708472,-1183.776275721,-1090.760616651 -gdb_3750,Cn1cn[nH]c1=O,4.18924,3.43459,1.91016,2.6812,51.23,-0.2228,0.0134,0.2362,622.9785,0.092206,-356.736238,-356.729946,-356.729002,-356.766515,21.971,-1178.709768055,-1185.425996882,-1191.945187883,-1099.211280354 -gdb_3751,CN1C=NOC1=N,4.18894,3.44385,1.91264,3.5698,52.72,-0.2243,0.0024,0.2268,625.4992,0.090913,-356.684693,-356.678225,-356.677281,-356.716883,22.06,-1146.36481665,-1152.970603893,-1159.489794894,-1068.066753666 -gdb_3752,Cn1cnoc1=O,4.22483,3.47878,1.93127,5.2127,47.81,-0.2562,-0.0109,0.2452,608.0715,0.079273,-376.591176,-376.585148,-376.584204,-376.621335,20.711,-1099.952995992,-1105.946334451,-1111.872529447,-1027.118026362 -gdb_3753,Cc1cnn(n1)C,6.96095,2.15439,1.67999,0.3156,60.25,-0.2452,0.0049,0.2501,740.5243,0.114649,-320.773768,-320.766719,-320.765775,-320.805975,23.628,-1338.593413674,-1346.612351185,-1354.317534196,-1247.191080243 -gdb_3754,Cn1ncc(n1)N,7.13247,2.20447,1.7057,1.318,57.15,-0.2105,0.0095,0.22,706.6413,0.104073,-336.821088,-336.81443,-336.813486,-336.852076,23.372,-1219.68296821,-1227.058081487,-1234.170268493,-1133.893075275 -gdb_3755,Cn1ncc(n1)O,7.20853,2.2238,1.71797,1.5836,52.81,-0.2303,0.0013,0.2316,684.4113,0.091782,-356.699504,-356.6932,-356.692256,-356.730145,22.048,-1155.658852449,-1162.367551168,-1168.886742169,-1076.388778024 -gdb_3756,Cc1ccnn1C,3.91657,3.29111,1.82934,2.6165,63.26,-0.228,0.0294,0.2575,692.9022,0.126405,-304.728655,-304.721661,-304.720717,-304.759781,24.677,-1458.888771501,-1467.83140226,-1476.129581276,-1360.430726874 -gdb_3757,Cn1c(ccn1)N,4.00095,3.37567,1.85959,3.2814,59.79,-0.2043,0.0395,0.2438,664.5971,0.115625,-320.774349,-320.767547,-320.766603,-320.80501,24.464,-1338.957996403,-1347.131928637,-1354.837111648,-1246.585534058 -gdb_3758,Cn1c(ccn1)O,4.05076,3.42009,1.87653,2.7379,55.69,-0.2145,0.0402,0.2546,645.1519,0.103009,-340.65257,-340.645874,-340.64493,-340.6836,23.555,-1274.811516387,-1282.163411831,-1289.275598837,-1189.408168996 -gdb_3759,Cc1ncnn1C,3.85029,3.48461,1.87219,3.3698,58.72,-0.2498,0.0128,0.2626,668.8616,0.115018,-320.79358,-320.786635,-320.785691,-320.825637,23.487,-1351.025621982,-1359.109820429,-1366.81500344,-1259.529162201 -gdb_3760,Cn1c(ncn1)N,3.96556,3.57433,1.9084,3.6573,55.14,-0.2235,0.0286,0.2521,639.2559,0.104522,-336.843788,-336.837238,-336.836294,-336.874272,23.129,-1233.92742251,-1241.370306759,-1248.482493765,-1147.8212650391 -gdb_3761,Cn1c(ncn1)O,4.01135,3.62779,1.92817,2.3546,51.14,-0.2387,0.0262,0.2649,619.975,0.092242,-356.724118,-356.717838,-356.716893,-356.754601,21.869,-1171.104358975,-1177.82811791,-1184.346681402,-1091.735138128 -gdb_3762,Cn1c(=O)[nH]cn1,4.06675,3.57273,1.92506,2.4733,51.72,-0.2197,0.0147,0.2344,620.2947,0.092139,-356.737615,-356.731384,-356.73044,-356.767779,21.938,-1179.573847948,-1186.328354824,-1192.847545825,-1100.00445173 -gdb_3763,CN1N=COC1=N,4.061,3.60775,1.93391,1.4073,53.03,-0.2128,0.0024,0.2152,621.336,0.091052,-356.700248,-356.693838,-356.692894,-356.731272,22.052,-1156.125719145,-1162.76790191,-1169.287092911,-1077.095980667 -gdb_3764,Cn1c(=O)ocn1,4.12512,3.63054,1.95497,2.5479,47.92,-0.2446,-0.0053,0.2392,602.9633,0.079569,-376.609234,-376.603241,-376.602297,-376.639306,20.6,-1111.284553514,-1117.299854788,-1123.226049784,-1038.394990601 -gdb_3765,Cc1nnn(n1)C,7.49234,2.17377,1.72127,2.4901,56.13,-0.2756,-0.0171,0.2585,715.5256,0.102635,-336.816043,-336.809205,-336.808261,-336.84777,22.699,-1216.517185305,-1223.779346962,-1230.891533968,-1131.191021521 -gdb_3766,Cn1nc(nn1)N,7.72177,2.23031,1.75239,2.5088,52.99,-0.2308,-0.0127,0.2182,680.5865,0.092268,-352.866322,-352.859988,-352.859044,-352.896443,22.39,-1099.463538972,-1106.152784912,-1112.671975913,-1019.506969701 -gdb_3767,Cn1nc(nn1)O,7.89348,2.24216,1.76569,1.5153,48.72,-0.2587,-0.0235,0.2352,659.5525,0.080042,-372.742383,-372.736405,-372.735461,-372.772261,20.874,-1033.961639516,-1039.985725916,-1045.911920912,-960.590149691 -gdb_3768,Cc1cnnn1C,3.94842,3.32825,1.84784,4.8814,59.28,-0.2455,0.0071,0.2526,674.6334,0.114432,-320.766344,-320.759525,-320.758581,-320.797188,23.725,-1333.934786858,-1342.098051439,-1349.80323445,-1241.67715866 -gdb_3769,Cn1c(cnn1)N,4.04827,3.40886,1.87903,5.3839,55.99,-0.2197,0.017,0.2368,646.0584,0.103569,-336.811099,-336.80446,-336.803515,-336.841556,23.554,-1213.414780809,-1220.801816757,-1227.913376254,-1127.291680595 -gdb_3770,Cn1c(cnn1)O,4.11214,3.44393,1.8967,4.5328,51.95,-0.2333,0.0149,0.2482,626.6552,0.091046,-356.687774,-356.68132,-356.680376,-356.718237,22.537,-1148.298171879,-1154.912744248,-1161.431935249,-1068.916400852 -gdb_3771,CN1N=NNC1=N,4.13176,3.54598,1.9314,1.103,53.19,-0.2165,-0.0138,0.2027,619.9974,0.091175,-352.845678,-352.839014,-352.83807,-352.876901,22.728,-1086.509243176,-1092.991411146,-1099.510602147,-1007.244188823 -gdb_3772,Cn1c(=O)[nH]nn1,4.12379,3.60526,1.94734,0.4801,48.26,-0.2507,-0.0251,0.2255,602.5709,0.079764,-372.755216,-372.749043,-372.748099,-372.785539,21.082,-1042.014462513,-1047.916184658,-1053.842379654,-968.922214193 -gdb_3773,CN1N=NOC1=N,4.11911,3.62111,1.95071,2.0796,49.86,-0.247,-0.0406,0.2064,605.101,0.07828,-372.708066,-372.701644,-372.7007,-372.741357,21.418,-1012.427413163,-1018.172885567,-1024.099080563,-941.197611555 -gdb_3774,Cn1c(=O)onn1,4.15275,3.66055,1.96997,3.4599,44.89,-0.2838,-0.0538,0.23,587.6856,0.06664,-392.61282,-392.606835,-392.605891,-392.643045,20.078,-964.930629444,-970.061770537,-975.394969528,-898.514449375 -gdb_3775,CN=c1[nH]cno1,7.88899,2.13033,1.69512,3.2942,53.98,-0.2201,0.0006,0.2207,696.2656,0.090384,-356.677429,-356.670767,-356.669823,-356.709383,22.532,-1141.806591274,-1148.290641771,-1154.809832772,-1063.360436166 -gdb_3776,CN=c1[nH]nn[nH]1,8.10639,2.09056,1.67954,1.2641,53.72,-0.2152,-0.0187,0.1965,696.8808,0.090664,-352.83693,-352.830084,-352.829139,-352.867944,23.081,-1081.019794444,-1087.387755776,-1093.906319268,-1001.62359071 -gdb_3777,CN=c1ocno1,8.13715,2.14346,1.71455,1.1809,50.1,-0.2483,-0.0165,0.2319,680.6174,0.078092,-376.547304,-376.541009,-376.540065,-376.578657,20.968,-1072.422921144,-1078.2487147,-1084.174909696,-1000.33719726 -gdb_3778,CN=c1onno1,8.46181,2.12971,1.71958,1.6238,47.01,-0.2754,-0.0691,0.2063,666.1611,0.065178,-392.552088,-392.545902,-392.544958,-392.582691,20.498,-926.820752856,-931.82576464,-937.158963631,-860.641771189 -gdb_3779,CNc1ccn[nH]1,7.68162,1.97832,1.59262,3.5604,59.61,-0.198,0.0399,0.2379,751.9625,0.1161,-320.767103,-320.760501,-320.759557,-320.797594,23.989,-1334.411066189,-1342.710500223,-1350.415683234,-1241.931927314 -gdb_3780,CNc1ccno1,7.61804,2.08998,1.66417,3.9931,57.3,-0.2065,0.0175,0.224,718.8532,0.102917,-340.625366,-340.61887,-340.617926,-340.655883,23.074,-1257.740761551,-1265.218158795,-1272.330345801,-1172.015502043 -gdb_3781,CNc1cnn[nH]1,7.88933,1.994,1.61143,5.6746,56.06,-0.2145,0.015,0.2295,730.9188,0.103946,-336.802871,-336.796432,-336.795488,-336.833246,23.012,-1208.251636757,-1215.764174505,-1222.876361511,-1122.077080805 -gdb_3782,CNc1cnno1,8.12202,2.03395,1.64716,5.3308,54.6,-0.2211,-0.0114,0.2097,709.3096,0.089811,-356.669324,-356.662567,-356.661623,-356.700111,23.263,-1136.720630829,-1143.145067971,-1149.664258972,-1057.542172718 -gdb_3783,CNc1c[nH]nc1,7.52849,1.96,1.57838,2.6227,59.58,-0.1876,0.0298,0.2174,756.6665,0.116134,-320.761539,-320.754969,-320.754025,-320.792096,23.952,-1330.919606113,-1339.239120435,-1346.944303446,-1238.481882832 -gdb_3784,CNc1c[nH]nn1,7.86683,2.00312,1.62499,4.0423,56.14,-0.2023,0.007,0.2093,729.4535,0.10403,-336.805704,-336.799304,-336.79836,-336.836067,22.928,-1210.029369754,-1217.566380353,-1224.678567359,-1123.847283694 -gdb_3785,CNc1cnoc1,7.69837,1.94875,1.57531,4.071,55.77,-0.2106,-0.0024,0.2082,745.042,0.103085,-340.613243,-340.606938,-340.605994,-340.643505,22.754,-1250.133469944,-1257.730721407,-1264.842908413,-1164.248195641 -gdb_3786,CNc1conn1,7.90839,2.00482,1.62366,4.3688,52.59,-0.2206,-0.0314,0.1892,717.2421,0.090623,-356.659922,-356.653641,-356.652696,-356.690236,22.158,-1130.820791211,-1137.543922637,-1144.062486129,-1051.345521343 -gdb_3787,CNc1[nH]ncn1,7.78489,2.08781,1.67481,4.112,55.35,-0.2148,0.0364,0.2512,713.2982,0.10471,-336.836792,-336.830311,-336.829366,-336.867258,22.815,-1229.537369546,-1237.023551916,-1244.135111413,-1143.419916913 -gdb_3788,CNc1ncno1,7.96841,2.14392,1.71102,3.4272,52.47,-0.2335,0.0076,0.2411,691.0178,0.091696,-356.696744,-356.690383,-356.689439,-356.727281,21.796,-1153.926927609,-1160.599858315,-1167.119049316,-1074.591592248 -gdb_3789,CNc1cc[nH]n1,7.52373,2.00036,1.61466,1.4579,59.75,-0.19,0.0346,0.2246,748.1455,0.116058,-320.770329,-320.763711,-320.762767,-320.800923,24.025,-1336.435410223,-1344.724804113,-1352.429987124,-1244.020904775 -gdb_3790,CNc1nc[nH]n1,7.8097,2.09956,1.67929,1.5466,55.52,-0.2031,0.022,0.2251,712.6786,0.10476,-336.838171,-336.831746,-336.830802,-336.868507,22.784,-1230.402704457,-1237.924027331,-1245.036214337,-1144.203675654 -gdb_3791,CNc1cn[nH]n1,7.79974,2.01883,1.63349,1.5447,55.72,-0.2067,0.0068,0.2135,726.3864,0.104677,-336.811744,-336.805321,-336.804376,-336.842191,22.741,-1213.819524114,-1221.342102006,-1228.453661503,-1127.69014881 -gdb_3792,CNc1n[nH]nn1,8.07423,2.10886,1.69847,2.2237,52.12,-0.2232,-0.0165,0.2066,693.3593,0.09265,-352.855499,-352.84922,-352.848276,-352.885842,21.728,-1092.672009065,-1099.395768,-1105.914959001,-1012.854746792 -gdb_3793,CNc1ccon1,7.68896,1.98786,1.61388,3.2565,56,-0.2186,0.0037,0.2223,735.8439,0.103118,-340.622406,-340.616019,-340.615075,-340.652921,22.767,-1255.883334911,-1263.429130636,-1270.541317642,-1170.156820385 -gdb_3794,CNc1ncon1,8.01989,2.08471,1.67573,1.8419,51.81,-0.2306,-0.0091,0.2215,701.4606,0.091707,-356.69264,-356.686363,-356.685419,-356.722954,21.761,-1151.351630673,-1158.077272135,-1164.596463136,-1071.876360805 -gdb_3795,CNc1cnon1,7.80865,2.00613,1.62704,4.7042,52.4,-0.2361,-0.0324,0.2037,717.2979,0.091011,-356.645883,-356.639597,-356.638653,-356.676371,21.898,-1122.01119236,-1128.731186241,-1135.250377242,-1042.645109058 -gdb_3796,CNc1nnon1,8.25739,2.07363,1.67828,3.9986,48.88,-0.2498,-0.0573,0.1925,688.0612,0.078692,-372.694726,-372.688469,-372.687525,-372.725085,21.33,-1004.056443103,-1009.905454492,-1015.831649488,-930.986785107 -gdb_3797,COc1ccn[nH]1,7.63907,2.11279,1.67281,3.1349,55.69,-0.2128,0.0403,0.2531,710.3081,0.103609,-340.638326,-340.631969,-340.631024,-340.668795,22.691,-1265.873278191,-1273.437899186,-1280.549458683,-1180.117898251 -gdb_3798,COc1ccno1,7.76491,2.18361,1.72296,2.2807,52.79,-0.2298,0.0072,0.237,684.8041,0.090582,-360.497612,-360.491441,-360.490497,-360.527954,21.538,-1189.8449152601,-1196.637700185,-1203.156891186,-1110.74740581 -gdb_3799,COc1cnno1,8.25599,2.12778,1.71015,3.8297,50.08,-0.2453,-0.0254,0.2199,674.1919,0.077415,-376.539208,-376.532781,-376.531837,-376.569756,21.71,-1067.34260828,-1073.085570648,-1079.011765644,-994.751739651 -gdb_3800,COc1c[nH]nc1,7.71533,2.03301,1.62567,1.129,55.57,-0.2091,0.0238,0.2329,724.2358,0.103805,-340.635773,-340.629513,-340.628569,-340.666045,22.56,-1264.271247714,-1271.896737082,-1279.008924088,-1178.392248501 -gdb_3801,COc1c[nH]nn1,7.97015,2.13437,1.70157,2.7579,52.26,-0.2247,-0.0013,0.2234,688.7394,0.09173,-356.679691,-356.673566,-356.672621,-356.709894,21.518,-1143.226016632,-1150.047039462,-1156.565602954,-1063.681093265 -gdb_3802,COc1cnoc1,7.85439,2.02523,1.62679,3.6759,51.78,-0.2349,-0.0095,0.2254,711.8012,0.090653,-360.485823,-360.479791,-360.478846,-360.515879,21.428,-1182.447211659,-1189.327220335,-1195.845783827,-1103.170234635 -gdb_3803,COc1conn1,8.01791,2.12701,1.69913,2.8305,48.91,-0.2435,-0.0413,0.2023,677.4764,0.078157,-376.531779,-376.52571,-376.524765,-376.56215,20.832,-1062.680843919,-1068.6484545091,-1074.574021996,-989.978906197 -gdb_3804,COc1ncno1,8.07499,2.25881,1.7851,2.2981,48.03,-0.265,-0.0072,0.2578,654.3669,0.079374,-376.564063,-376.558121,-376.557176,-376.59415,20.191,-1082.939344475,-1088.9866487081,-1094.912216195,-1010.0591941971 -gdb_3805,COc1cc[nH]n1,7.67748,2.1277,1.68365,1.7856,55.6,-0.2154,0.0304,0.2458,708.4057,0.103681,-340.646768,-340.640444,-340.6395,-340.676948,22.759,-1271.170709169,-1278.756037961,-1285.868224967,-1185.233979128 -gdb_3806,COc1nc[nH]n1,7.96097,2.20492,1.7457,3.0194,51.28,-0.2347,0.0127,0.2474,676.8123,0.092518,-356.710448,-356.704409,-356.703465,-356.740408,21.229,-1162.526310945,-1169.401299549,-1175.92049055,-1082.828902891 -gdb_3807,COc1cn[nH]n1,8.08545,2.12171,1.6987,1.3752,51.63,-0.2332,0.0011,0.2343,689.187,0.092279,-356.68654,-356.680403,-356.679459,-356.716664,21.434,-1147.523825773,-1154.337318495,-1160.856509496,-1067.929329195 -gdb_3808,COc1n[nH]nn1,8.24573,2.21297,1.76417,0.4985,47.94,-0.2578,-0.0273,0.2305,658.1738,0.080364,-372.726782,-372.72087,-372.719926,-372.756807,20.157,-1024.171871607,-1030.237373601,-1036.163568597,-950.892625605 -gdb_3809,COc1ccon1,7.82487,2.12515,1.68907,1.6323,51.94,-0.2515,-0.0015,0.25,694.6579,0.090849,-360.497728,-360.491704,-360.49076,-360.527704,21.39,-1189.917706304,-1196.802735052,-1203.321926053,-1110.59052856 -gdb_3810,COc1ncon1,8.14385,2.19516,1.74822,0.391,47.64,-0.2679,-0.0206,0.2474,664.3404,0.079538,-376.562796,-376.556964,-376.55602,-376.59265,20.078,-1082.144290572,-1088.260620795,-1094.186815791,-1009.117930697 -gdb_3811,COc1cnon1,8.14091,2.10921,1.69315,3.2877,48.38,-0.2703,-0.0391,0.2312,679.9443,0.078682,-376.51988,-376.51396,-376.513015,-376.549841,20.515,-1055.214114328,-1061.275223759,-1067.200791246,-982.254897916 -gdb_3812,COc1nnon1,8.35327,2.18283,1.74983,3.3183,44.79,-0.2889,-0.0693,0.2195,651.6023,0.066433,-392.563319,-392.557499,-392.556555,-392.593219,19.722,-933.868306435,-939.102986513,-944.436185504,-867.248185941 -gdb_3813,c1cn[nH]c1C#N,9.47943,2.00069,1.65202,2.1234,55.88,-0.2709,-0.0473,0.2236,670.21,0.070106,-318.390876,-318.385536,-318.384592,-318.420044,19.122,-1099.010477474,-1104.54761689,-1109.880815881,-1032.443067736 -gdb_3814,c1cnoc1C#N,9.74995,2.03255,1.68192,3.8693,52.49,-0.292,-0.0764,0.2156,651.5496,0.056645,-338.234966,-338.229774,-338.22883,-338.264057,18.212,-1013.446487779,-1018.1879457831,-1022.928148769,-953.568323981 -gdb_3815,c1c(onn1)C#N,10.27057,2.02881,1.69415,1.8736,48.91,-0.3112,-0.0993,0.212,633.6225,0.044061,-354.272548,-354.26739,-354.266446,-354.301614,17.733,-888.425359673,-892.29897273,-896.446179711,-834.908882117 -gdb_3816,c1c(cn[nH]1)C#N,9.51511,1.94715,1.61638,4.6749,54.69,-0.2677,-0.0244,0.2433,680.2682,0.070251,-318.393987,-318.388668,-318.387723,-318.423148,19.092,-1100.962657973,-1106.512975078,-1111.84554656,-1034.390855672 -gdb_3817,c1c(nn[nH]1)C#N,9.8387,2.01251,1.67076,6.2918,51.18,-0.2855,-0.0401,0.2453,652.2035,0.057746,-334.424572,-334.419394,-334.41845,-334.453624,18.221,-971.550849394,-976.300465015,-981.040668001,-911.288022579 -gdb_3818,c1c(con1)C#N,9.60222,1.94542,1.61768,1.5744,50.85,-0.2906,-0.0569,0.2337,667.9519,0.056798,-338.238743,-338.233551,-338.232607,-338.267872,18.222,-1015.816589272,-1020.558047276,-1025.298250262,-955.962270816 -gdb_3819,c1c(nno1)C#N,9.70083,2.01163,1.66613,3.2279,47.9,-0.3035,-0.0791,0.2244,642.03,0.043828,-354.275774,-354.270546,-354.269602,-354.304892,18.046,-890.449703707,-894.279391134,-898.426598115,-836.965856619 -gdb_3820,c1nc(on1)C#N,10.19976,2.09928,1.74096,2.5558,47.78,-0.3231,-0.097,0.2261,622.6547,0.044962,-354.290746,-354.285702,-354.284758,-354.319736,17.126,-899.844768455,-903.789917538,-907.937124519,-846.280600215 -gdb_3821,c1c[nH]nc1C#N,9.40373,2.01241,1.65766,6.3841,54.8,-0.2731,-0.0307,0.2425,669.9655,0.070062,-318.391203,-318.385899,-318.384955,-318.420308,19.142,-1099.215672917,-1104.775402657,-1110.108601648,-1032.608730112 -gdb_3822,c1[nH]nc(n1)C#N,9.81006,2.07938,1.71571,6.6881,50.41,-0.2906,-0.0461,0.2445,640.6215,0.058403,-334.447259,-334.442126,-334.441182,-334.476257,17.945,-985.787146077,-990.564999603,-995.305202589,-925.490433776 -gdb_3823,c1c(n[nH]n1)C#N,9.91946,2.01635,1.67572,4.0224,50.77,-0.2935,-0.0524,0.2411,650.1846,0.058518,-334.429558,-334.424427,-334.423483,-334.458584,17.891,-974.679609268,-979.458717812,-984.198920798,-914.400467219 -gdb_3824,c1conc1C#N,9.65728,2.00903,1.66306,4.8051,50.77,-0.2995,-0.0655,0.234,656.2298,0.056641,-338.23459,-338.229406,-338.228462,-338.263666,18.266,-1013.210544395,-1017.957022471,-1022.697225457,-953.322967962 -gdb_3825,c1nc(no1)C#N,10.09678,2.0721,1.71926,4.1925,46.41,-0.3241,-0.0819,0.2422,627.7821,0.045022,-354.29246,-354.287433,-354.286489,-354.321434,17.121,-900.920318881,-904.876135617,-909.023342598,-847.346110497 -gdb_3826,c1c(non1)C#N,9.95365,2.01097,1.67297,2.2847,47.28,-0.3307,-0.0952,0.2355,640.0362,0.044413,-354.254979,-354.249909,-354.248964,-354.284007,17.407,-877.400654052,-881.329487901,-885.476067373,-823.860331154 -gdb_3827,C(#N)c1nnon1,10.19357,2.07678,1.72528,1.3668,43.86,-0.3473,-0.1177,0.2295,614.0591,0.031734,-370.291993,-370.286954,-370.28601,-370.320977,16.954,-752.023100834,-755.082207209,-758.636418185,-704.832541507 -gdb_3828,N=C1C=CNN=N1,5.79953,2.91568,1.94024,5.0574,57.66,-0.2265,-0.0571,0.1694,601.2928,0.080801,-335.586914,-335.581394,-335.58045,-335.616406,20.321,-1073.079295558,-1079.391408589,-1085.317603585,-999.721610931 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-gdb_3845,N=C1NN=NC=N1,6.21933,2.97822,2.01386,0.1101,52.13,-0.2583,-0.0995,0.1588,571.9005,0.069525,-351.646368,-351.641162,-351.640218,-351.675535,18.7,-961.7830443,-967.403014904,-972.736213895,-894.598793215 -gdb_3846,N=C1ON=CC=C1,5.68487,2.91759,1.92807,3.1934,56.93,-0.2433,-0.0784,0.1649,606.5501,0.079767,-339.414779,-339.409375,-339.408431,-339.444001,20.077,-1125.938143682,-1132.323675266,-1138.249870262,-1052.771221791 -gdb_3847,N=C1ON=CC=N1,5.8575,3.03769,2.00033,3.4961,52.74,-0.2636,-0.1042,0.1594,578.1077,0.067602,-355.457663,-355.452261,-355.451316,-355.487684,19.151,-1004.244068294,-1009.741674643,-1015.074246125,-937.955900061 -gdb_3848,N=C1ON=CN=C1,5.84719,2.9921,1.97927,0.7933,52.49,-0.2665,-0.0999,0.1667,581.3851,0.067923,-355.460155,-355.454836,-355.453892,-355.489435,19.117,-1005.807820722,-1011.357510318,-1016.690709309,-939.05466832 -gdb_3849,N=C1ON=NC=C1,6.01629,2.85945,1.93823,2.2291,53.47,-0.2659,-0.1023,0.1636,590.5461,0.066811,-355.446449,-355.440906,-355.439962,-355.475873,19.975,-997.207182368,-1002.616309948,-1007.949508939,-930.544391262 -gdb_3850,N=C1ON=NC=N1,6.16459,3.00543,2.03465,1.5114,48.87,-0.281,-0.1263,0.1547,558.8121,0.054778,-371.491061,-371.485589,-371.484645,-371.520925,18.996,-876.597442532,-881.161942998,-885.902145984,-816.588129353 -gdb_3851,c1c(c([nH]n1)N)N,3.87834,3.26989,1.79682,2.3237,55.73,-0.1981,0.0405,0.2386,662.9094,0.105077,-336.822591,-336.815977,-336.815033,-336.852707,24.543,-1220.626114237,-1228.02883791,-1235.141024916,-1134.289033454 -gdb_3852,c1c(c(on1)N)N,3.8724,3.35332,1.81714,3.6121,52.8,-0.2083,0.0147,0.223,646.4422,0.091876,-356.679729,-356.673374,-356.67243,-356.709609,23.61,-1143.249861974,-1149.926557734,-1156.445748735,-1063.5022532 -gdb_3853,c1(c(nn[nH]1)N)N,3.8287,3.46537,1.84166,3.9564,52.4,-0.2116,0.0146,0.2262,638.4912,0.092885,-352.864008,-352.85753,-352.856586,-352.894137,23.565,-1098.011483146,-1104.61036779,-1111.129558791,-1018.059933947 -gdb_3854,c1(c(onn1)N)N,3.81922,3.52241,1.85259,4.2276,50.27,-0.2206,-0.014,0.2066,624.3,0.078765,-372.729173,-372.722648,-372.721704,-372.759157,23.796,-1025.672245626,-1031.353084603,-1037.279279599,-952.367271755 -gdb_3855,c1c(c([nH]n1)N)O,3.82106,3.36361,1.80201,1.9155,51.95,-0.1995,0.0317,0.2312,645.2745,0.091965,-356.698196,-356.691421,-356.690477,-356.728943,23.989,-1154.838070677,-1161.251212657,-1167.770403658,-1075.634512206 -gdb_3856,c1(c(nn[nH]1)O)N,3.76089,3.57458,1.84744,3.3198,48.39,-0.2176,0.0039,0.2215,621.7331,0.080403,-372.742461,-372.736144,-372.7352,-372.772777,22.468,-1034.010585218,-1039.821946067,-1045.748141063,-960.913944335 -gdb_3857,c1(c(nno1)O)N,3.77715,3.6801,1.86706,3.8743,46.71,-0.2105,-0.022,0.1885,604.2693,0.066349,-392.601894,-392.59556,-392.594616,-392.631856,22.62,-958.07446611,-962.986606562,-968.319805553,-891.493251174 -gdb_3858,c1c(c([nH]n1)O)N,4.00482,3.27501,1.81907,2.2162,51.4,-0.2101,0.0406,0.2508,641.2727,0.09295,-356.702115,-356.695943,-356.694998,-356.731808,23.1,-1157.297278448,-1164.088808355,-1170.607371847,-1077.432325491 -gdb_3859,c1(c([nH]nn1)O)N,3.91753,3.48356,1.8621,3.1231,48.08,-0.228,0.0107,0.2388,617.8178,0.080656,-372.741729,-372.735661,-372.734717,-372.771444,22.185,-1033.55124863,-1039.51885922,-1045.445054216,-960.077474838 -gdb_3860,c1c([nH]nc1N)N,7.5802,2.03758,1.61434,3.2027,56.52,-0.1886,0.049,0.2376,725.2955,0.104507,-336.831068,-336.824264,-336.823319,-336.861257,25.332,-1225.94550803,-1233.229004993,-1240.34056449,-1139.654235404 -gdb_3861,c1c(noc1N)N,7.87008,2.07029,1.64488,3.8513,53.37,-0.2077,0.0307,0.2384,703.5086,0.091829,-356.691214,-356.6849,-356.683956,-356.720885,24.007,-1150.456802839,-1157.159226468,-1163.678417469,-1070.578044684 -gdb_3862,c1c([nH]nc1O)N,7.70912,2.05439,1.62682,3.0198,52.29,-0.2013,0.0428,0.2441,702.2303,0.092232,-356.711832,-356.70537,-356.704426,-356.741748,24.035,-1163.394783401,-1170.004335698,-1176.523526699,-1083.669764951 -gdb_3863,c1c(onc1O)N,8.00909,2.08678,1.65781,2.8238,49.28,-0.2172,0.0235,0.2407,680.8995,0.079578,-376.570473,-376.564499,-376.563555,-376.599912,22.588,-1086.961677165,-1092.98890111,-1098.915096106,-1013.674901055 -gdb_3864,c1c(nncn1)N,6.09697,2.87068,1.95414,3.7364,55.37,-0.231,-0.0631,0.1679,599.7868,0.081,-335.62848,-335.623001,-335.622057,-335.657504,20.488,-1099.162334652,-1105.500175552,-1111.426370548,-1025.510975813 -gdb_3865,c1c(ncnn1)N,6.27053,2.81095,1.94175,4.9076,55.05,-0.2299,-0.0501,0.1798,601.249,0.081051,-335.635079,-335.62949,-335.628546,-335.664218,20.633,-1103.303266543,-1109.572081453,-1115.498276449,-1029.724071239 -gdb_3866,c1c(nnnn1)N,6.34914,2.86364,1.974,6.5881,51.77,-0.2477,-0.0749,0.1728,582.1207,0.067209,-351.628383,-351.622585,-351.621641,-351.657887,20.617,-950.497294935,-955.745780211,-961.078979202,-883.524514383 -gdb_3867,c1c(c(n[nH]1)N)N,3.89602,3.32561,1.80609,1.8961,56,-0.183,0.0418,0.2248,658.9095,0.104619,-336.825944,-336.81908,-336.818135,-336.856445,25.129,-1222.730151914,-1229.975998337,-1237.087557834,-1136.634662096 -gdb_3868,c1c(c(n[nH]1)O)N,3.91224,3.37521,1.81788,1.8048,51.93,-0.1892,0.0336,0.2228,640.5656,0.092031,-356.705084,-356.698384,-356.69744,-356.735442,24.253,-1159.160352669,-1165.620557824,-1172.139748825,-1079.712693197 -gdb_3869,c1c(c(no1)N)N,3.93505,3.33034,1.81541,3.6668,52.27,-0.2143,0.0126,0.2268,644.4786,0.092086,-356.679047,-356.672722,-356.671777,-356.708964,23.528,-1142.821900836,-1149.517421866,-1156.035985358,-1063.097509895 -gdb_3870,c1c(c(no1)O)N,3.95724,3.38605,1.82875,2.7985,48.44,-0.2139,0.0054,0.2193,625.8878,0.079527,-376.556657,-376.550539,-376.549595,-376.586389,22.589,-1078.292012821,-1084.22887547,-1090.155070466,-1005.189096848 -gdb_3871,c1([nH]nc(n1)N)N,7.35938,2.20997,1.70641,3.1067,52.05,-0.1963,0.0428,0.2391,682.1128,0.09348,-352.905052,-352.898648,-352.897704,-352.934777,23.962,-1123.766962542,-1130.412282852,-1136.931473853,-1043.561899707 -gdb_3872,c1(nc(on1)N)N,7.66889,2.23711,1.7362,2.9304,48.65,-0.221,0.0237,0.2447,661.8571,0.08068,-372.766726,-372.760678,-372.759733,-372.796145,22.794,-1049.237091103,-1055.217251873,-1061.14281936,-975.577574647 -gdb_3873,c1([nH]nc(n1)O)N,7.40721,2.23329,1.71949,4.2508,47.77,-0.2128,0.035,0.2478,660.259,0.081192,-372.782655,-372.776571,-372.775627,-372.812166,22.591,-1059.232681964,-1065.19025241,-1071.116447406,-985.630896336 -gdb_3874,c1(nc(no1)O)N,7.72859,2.25869,1.74946,4.386,44.51,-0.2382,0.0135,0.2517,640.5731,0.068317,-392.642251,-392.636486,-392.635542,-392.671509,21.411,-983.398846823,-988.668039896,-994.001238887,-916.375865551 -gdb_3875,c1cnnc(n1)N,6.06225,2.95655,1.98846,2.408,55.4,-0.2271,-0.0603,0.1667,592.6353,0.081051,-335.635972,-335.630447,-335.629502,-335.665055,20.548,-1103.86363208,-1110.172607566,-1116.098175053,-1030.249296272 -gdb_3876,c1nc(nnn1)N,6.36321,2.96891,2.02439,4.4835,50.91,-0.2433,-0.075,0.1683,571.0596,0.068489,-351.666551,-351.660865,-351.659921,-351.696008,19.998,-974.448058447,-979.766824731,-985.100023722,-907.445784972 -gdb_3877,c1([nH]c(nn1)N)N,7.61247,2.14291,1.68535,5.0898,52.48,-0.2025,0.0433,0.2458,690.7618,0.093063,-352.890573,-352.884197,-352.883253,-352.920347,23.713,-1114.681259731,-1121.344150293,-1127.863341294,-1034.506944837 -gdb_3878,c1(nnc(o1)N)N,7.43042,2.27762,1.75147,3.666,48.81,-0.2105,0.0315,0.242,658.8282,0.080574,-372.768039,-372.761951,-372.761007,-372.797595,22.526,-1050.06101042,-1056.01607083,-1061.942265826,-976.487462697 -gdb_3879,c1([nH]c(=O)[nH]n1)N,7.48635,2.21265,1.71359,3.8827,48.24,-0.208,0.0401,0.2481,660.9295,0.081015,-372.796889,-372.790688,-372.789744,-372.826706,22.596,-1068.16464507,-1074.048796963,-1079.974991959,-994.754877196 -gdb_3880,c1(n[nH]c(=O)o1)N,7.39742,2.3304,1.77513,3.6857,44.69,-0.2229,0.031,0.2539,632.6095,0.068348,-392.672883,-392.666896,-392.665952,-392.702597,21.444,-1002.620702511,-1007.750588586,-1013.083787577,-935.883865343 -gdb_3881,c1c(n[nH]c1O)N,7.70286,2.05262,1.62457,2.5045,52,-0.1959,0.0546,0.2505,702.6858,0.092045,-356.709466,-356.702945,-356.702001,-356.739359,24.269,-1161.910097107,-1168.482626373,-1175.001817374,-1082.17064595 -gdb_3882,c1(nc([nH]n1)O)N,7.47368,2.23003,1.7205,1.5351,47.65,-0.2064,0.0446,0.251,659.8389,0.081297,-372.785072,-372.779053,-372.778109,-372.814504,22.521,-1060.749371217,-1066.747729748,-1072.673924744,-987.098012378 -gdb_3883,c1(c(n[nH]n1)N)N,3.82442,3.54776,1.85265,0.9445,52.2,-0.1973,0.0168,0.214,634.2118,0.093198,-352.874613,-352.867984,-352.867039,-352.904819,23.877,-1104.666216091,-1111.170346876,-1117.688910368,-1024.762985085 -gdb_3884,c1(c(n[nH]n1)O)N,3.83556,3.61386,1.86488,1.1279,48.34,-0.2026,0.011,0.2137,615.7505,0.080429,-372.752005,-372.745511,-372.744567,-372.782099,23.156,-1039.999531114,-1045.69982287,-1051.626017866,-966.763583233 -gdb_3885,NC1=NOC(=N)N1,7.52742,2.23694,1.73044,4.3517,50.01,-0.2179,0.027,0.2449,661.9396,0.080183,-372.747155,-372.741143,-372.740199,-372.776711,22.46,-1036.956112464,-1042.958863558,-1048.885058554,-963.382564741 -gdb_3886,NC1=NOC(=N)O1,7.44018,2.35769,1.79311,3.5288,46.16,-0.2377,0.0204,0.2581,633.2476,0.067612,-392.620909,-392.61517,-392.614225,-392.650293,21.115,-970.006549745,-975.292058052,-980.624629534,-903.062634607 -gdb_3887,c1([nH]c(=O)on1)N,7.67226,2.24242,1.74071,6.0949,44.85,-0.2424,0.0181,0.2605,642.7924,0.068342,-392.653825,-392.648066,-392.647122,-392.683213,21.136,-990.661635989,-995.934594116,-1001.267793107,-923.720230887 -gdb_3888,c1(noc(=O)o1)N,7.58566,2.36214,1.8039,5.1783,41.27,-0.2594,0.0119,0.2712,614.8399,0.055698,-412.528245,-412.522716,-412.521772,-412.557489,19.934,-924.129994264,-928.658726717,-933.398929703,-863.835791999 -gdb_3889,c1(c(non1)N)N,3.87306,3.53018,1.85767,4.6754,48.83,-0.2357,-0.0177,0.218,621.5313,0.080176,-372.711859,-372.705791,-372.704847,-372.741471,22.548,-1014.8075548,-1020.77516539,-1026.701360386,-941.269147581 -gdb_3890,c1nc(on1)CN,7.85289,2.02596,1.65481,2.4321,50.98,-0.2523,-0.0243,0.228,706.6927,0.09201,-356.685238,-356.679015,-356.67807,-356.715969,21.376,-1146.706809055,-1153.466336003,-1159.984899495,-1067.49321044 -gdb_3891,[NH3+]CC1=N[N-]N=N1,7.75156,2.04251,1.66914,6.2445,50.78,-0.2734,-0.0076,0.2658,699.6296,0.093034,-352.852117,-352.846051,-352.845107,-352.882318,21.317,-1090.549773627,-1097.407191979,-1103.92638298,-1010.6434050761 -gdb_3892,C(c1nnon1)N,7.44142,1.97006,1.72284,3.5811,48.06,-0.2633,-0.0685,0.1949,692.8011,0.079017,-372.686714,-372.680536,-372.679592,-372.717385,21.101,-999.028840995,-1004.927425595,-1010.853620591,-926.154965807 -gdb_3893,c1c[nH]ncc1=O,5.82783,2.78506,1.88448,5.3011,55.5,-0.228,-0.0402,0.1878,610.7104,0.081491,-339.459612,-339.454352,-339.453408,-339.488597,19.748,-1154.071254679,-1160.547147559,-1166.473342555,-1080.7556131551 -gdb_3894,c1concc1=O,5.89475,2.78255,1.89027,2.5281,51.32,-0.2544,-0.0708,0.1836,597.6286,0.067759,-359.30132,-359.296137,-359.295193,-359.330338,18.997,-1067.012538546,-1072.648196875,-1077.981395866,-1000.455168952 -gdb_3895,O=C1C=CON=N1,3.39649,1.53689,1.06158,3.3067,46.55,-0.263,-0.0607,0.2023,965.3567,0.049003,-375.430225,-375.421157,-375.420213,-375.469933,24.943,-999.297414847,-1001.606020458,-1006.346223444,-945.8254904301 -gdb_3896,c1c(=O)ncon1,6.03528,2.92428,1.96983,2.4177,46.66,-0.2701,-0.0861,0.184,567.5171,0.055941,-375.359188,-375.354066,-375.353122,-375.388412,17.987,-954.721058014,-959.505814139,-964.246017125,-894.6703292411 -gdb_3897,c1c(=O)cnon1,5.90177,2.86064,1.92673,0.2386,48.24,-0.2681,-0.1008,0.1674,577.0287,0.05495,-375.30706,-375.301908,-375.300964,-375.336105,18.514,-922.010268862,-926.776199717,-931.516402703,-861.847215978 -gdb_3898,c1c(=O)nnon1,5.85925,2.96851,1.97029,1.5473,45.28,-0.2714,-0.12,0.1514,556.6358,0.04133,-391.337881,-391.332272,-391.331328,-391.367925,19.012,-792.746552407,-796.336531396,-800.483738377,-739.587754981 -gdb_3899,O=C1N=CON=N1,3.13062,1.68504,1.11853,1.7309,41.79,-0.2961,-0.057,0.2391,913.3757,0.038631,-391.518453,-391.509552,-391.508608,-391.558096,23.419,-906.057107555,-907.581326916,-911.728533897,-858.92176902 -gdb_3900,c1(=O)nnonn1,5.70645,3.2616,2.21508,0.8069,40.62,-0.2886,-0.1401,0.1485,509.6496,0.028773,-407.364323,-407.358989,-407.358045,-407.393485,18.268,-660.734974041,-663.608337752,-667.162548728,-613.400087644 -gdb_3901,c1cc(=O)[nH]nc1,5.79468,2.86349,1.91646,3.0603,55.05,-0.2416,-0.0658,0.1759,604.5075,0.081654,-339.474134,-339.468985,-339.468041,-339.503018,19.353,-1163.183940377,-1169.729486756,-1175.655681752,-1089.804920444 -gdb_3902,c1cn[nH]c(=O)n1,5.97775,2.99214,1.99403,3.9663,51,-0.2629,-0.0908,0.1721,574.962,0.069624,-355.520098,-355.515019,-355.514075,-355.549098,18.41,-1043.422592709,-1049.122884465,-1054.456083456,-976.493737787 -gdb_3903,c1c(=O)[nH]ncn1,5.97394,2.93196,1.96671,1.6216,50.96,-0.2549,-0.088,0.1669,579.5407,0.069709,-355.517745,-355.512683,-355.511739,-355.546612,18.485,-1041.946064032,-1047.657023441,-1052.990222432,-974.933750413 -gdb_3904,O=C1NN=NC=C1,6.11904,2.84995,1.94436,1.0953,51.07,-0.2632,-0.0857,0.1775,584.2627,0.069139,-355.497046,-355.491966,-355.491022,-355.525927,18.61,-1028.957255241,-1034.656919488,-1039.990118479,-961.9537267481 -gdb_3905,c1nc(=O)[nH]nn1,6.30373,2.98785,2.02706,1.7883,46.67,-0.2704,-0.111,0.1594,554.5055,0.05722,-371.546126,-371.5411,-371.540156,-371.575153,17.665,-911.151225617,-915.995595097,-920.735798083,-850.616687405 -gdb_3906,c1cc(=O)onc1,5.76391,2.93234,1.94357,5.0371,51.21,-0.2729,-0.0918,0.1811,588.5266,0.06766,-359.315205,-359.309996,-359.309051,-359.344257,19.039,-1075.725501011,-1081.344844106,-1086.677415588,-1009.189466723 -gdb_3907,c1cnoc(=O)n1,5.94607,3.05861,2.0197,4.9976,47.1,-0.2823,-0.1176,0.1647,560.0165,0.05554,-375.359407,-375.354211,-375.353267,-375.38892,18.138,-954.858482485,-959.596802944,-964.33700593,-894.989103813 -gdb_3908,c1c(=O)oncn1,5.9318,3.00542,1.99475,2.7399,46.97,-0.2754,-0.116,0.1594,563.8335,0.055765,-375.35753,-375.352401,-375.351457,-375.386615,18.132,-953.680648092,-958.461011654,-963.20121464,-893.542695568 -gdb_3909,O=C1ON=NC=C1,6.10623,2.88681,1.96013,3.9742,47.55,-0.2841,-0.1149,0.1692,571.1238,0.054764,-375.344926,-375.339618,-375.338674,-375.374123,18.839,-945.771524656,-950.439564107,-955.179767093,-885.70385314 -gdb_3910,c1nc(=O)onn1,6.30167,3.0235,2.04319,3.1252,43.15,-0.2947,-0.1404,0.1543,541.8821,0.042699,-391.391111,-391.385777,-391.384833,-391.421267,17.906,-826.148856477,-829.911400441,-834.058607422,-773.060340059 -gdb_3911,c1cn[nH]c1C=O,8.2413,2.1017,1.67463,1.9498,55.67,-0.2674,-0.0671,0.2003,673.0235,0.080965,-339.469166,-339.463642,-339.462697,-339.498604,19.679,-1160.066475665,-1166.3767061691,-1172.302273656,-1087.0350957181 -gdb_3912,c1cnoc1C=O,8.50411,2.09995,1.68409,4.4753,52.01,-0.2768,-0.0867,0.19,661.4002,0.067276,-359.31042,-359.304948,-359.304004,-359.33994,18.973,-1072.7228704461,-1078.1771786741,-1083.510377665,-1006.48051037 -gdb_3913,c1c(onn1)C=O,8.9816,2.08012,1.68896,3.4619,47.97,-0.2923,-0.1056,0.1867,645.3087,0.054751,-375.348487,-375.343035,-375.34209,-375.378044,18.459,-948.006084205,-952.58376236,-957.323337837,-888.164315929 -gdb_3914,c1c(cn[nH]1)C=O,8.33522,1.99087,1.60703,4.6533,54.63,-0.2508,-0.0427,0.2081,693.134,0.080839,-339.467091,-339.461501,-339.460557,-339.496633,19.854,-1158.76439449,-1165.0332094,-1170.959404396,-1085.798275479 -gdb_3915,c1c(nn[nH]1)C=O,8.6488,2.04719,1.65536,6.6041,51.08,-0.2591,-0.0554,0.2037,667.2496,0.068221,-355.496901,-355.491416,-355.490472,-355.52641,19.066,-1028.866266436,-1034.3117895381,-1039.644988529,-962.256813595 -gdb_3916,c1c(con1)C=O,8.4623,1.98212,1.60596,1.0032,50.24,-0.2698,-0.0686,0.2013,681.5836,0.067405,-359.312853,-359.307358,-359.306414,-359.342422,18.999,-1074.2495998431,-1079.689475364,-1085.022674355,-1008.037987708 -gdb_3917,c1c(nno1)C=O,8.43982,2.04886,1.64864,4.161,47.99,-0.2758,-0.0741,0.2017,657.5025,0.05408,-375.351387,-375.345698,-375.344753,-375.381075,19.226,-949.825860305,-954.2548188271,-958.994394304,-890.0662957081 -gdb_3918,c1nc(on1)C=O,8.84153,2.16187,1.73712,2.4151,46.88,-0.2942,-0.1053,0.1889,633.355,0.0557,-375.370023,-375.364682,-375.363738,-375.399489,17.899,-961.520118029,-966.167449683,-970.907652669,-901.621246434 -gdb_3919,c1c[nH]nc1C=O,8.34064,2.04399,1.64167,5.3484,54.72,-0.2485,-0.0479,0.2005,685.5186,0.080584,-339.462492,-339.4569,-339.455956,-339.492037,19.915,-1155.878480599,-1162.146040491,-1168.072235487,-1082.914244115 -gdb_3920,c1c(n[nH]n1)C=O,8.78974,2.0418,1.65691,2.9175,50.39,-0.2632,-0.0653,0.198,666.0163,0.069124,-355.50199,-355.496567,-355.495623,-355.531479,18.637,-1032.059659737,-1037.544088397,-1042.877287388,-965.437656716 -gdb_3921,c1conc1C=O,8.5356,2.03733,1.64475,4.8782,50.12,-0.271,-0.077,0.194,672.7102,0.067056,-359.306313,-359.300767,-359.299823,-359.336004,19.145,-1070.145690983,-1075.553563545,-1080.886762536,-1004.0106349461 -gdb_3922,c1nc(no1)C=O,8.87817,2.09426,1.69454,3.5241,45.5,-0.2817,-0.0904,0.1913,644.7354,0.05559,-375.368783,-375.363411,-375.362467,-375.398327,17.984,-960.742006869,-965.369885744,-970.11008873,-900.892080976 -gdb_3923,c1c(non1)C=O,8.85257,2.02919,1.6508,3.5481,46.38,-0.2876,-0.0995,0.1881,657.1967,0.054908,-375.328197,-375.322761,-375.321817,-375.357852,18.263,-935.273926595,-939.861644894,-944.60184788,-875.493654201 -gdb_3924,C(=O)c1nnon1,9.0057,2.09229,1.69783,1.4031,42.8,-0.2995,-0.1159,0.1836,631.3044,0.042335,-391.370332,-391.364933,-391.363989,-391.399878,17.853,-813.109846966,-816.831602845,-820.978809826,-759.638550058 -gdb_3925,c1cnn(c1)C=O,8.32494,2.19524,1.73716,4.3084,55.29,-0.2698,-0.0508,0.2191,656.8842,0.080394,-339.467484,-339.462046,-339.461102,-339.496824,19.446,-1159.011005527,-1165.375201805,-1171.301396801,-1085.918129698 -gdb_3926,c1cn(nn1)C=O,8.62562,2.20695,1.75732,5.1595,50.77,-0.2803,-0.074,0.2063,637.6405,0.06787,-355.497878,-355.492468,-355.491524,-355.527272,18.768,-1029.479342729,-1034.971929006,-1040.305127997,-962.797726353 -gdb_3927,c1ncn(n1)C=O,8.79957,2.19251,1.75519,2.7241,50.24,-0.291,-0.068,0.223,636.6098,0.068939,-355.525451,-355.520145,-355.5192,-355.55477,18.263,-1046.781648386,-1052.339495599,-1057.672067081,-980.052968835 -gdb_3928,c1nncn1C=O,8.67861,2.15306,1.72509,3.4428,49.35,-0.2798,-0.0717,0.2081,642.5149,0.068393,-355.518342,-355.512942,-355.511998,-355.54774,18.643,-1042.320686905,-1047.819548272,-1053.152747263,-975.641580565 -gdb_3929,c1nnnn1C=O,8.98308,2.20318,1.76925,4.7635,46.26,-0.3075,-0.091,0.2166,620.3852,0.055787,-371.535911,-371.530591,-371.529647,-371.565308,17.869,-904.741221182,-909.401103016,-914.141306002,-844.4388613 -gdb_3930,c1cnn(n1)C=O,8.56693,2.25918,1.78774,3.2492,51.55,-0.2951,-0.0701,0.225,630.5913,0.068808,-355.508682,-355.503415,-355.502471,-355.537916,18.265,-1036.258949965,-1041.841270029,-1047.17446902,-969.476932149 -gdb_3931,c1nnn(n1)C=O,8.94118,2.26257,1.80565,3.1057,46.89,-0.3037,-0.0944,0.2093,612.537,0.056315,-371.541704,-371.536471,-371.535526,-371.570981,17.556,-908.376380819,-913.090855936,-917.830431413,-847.998719857 -gdb_3932,C(=O)n1nnnn1,9.28041,2.25194,1.8122,2.702,42.91,-0.3256,-0.1158,0.2099,598.0259,0.043303,-387.558484,-387.553265,-387.552321,-387.58781,17.092,-770.301810495,-774.135890485,-778.283097466,-716.332271441 -gdb_3933,c1c(c([nH]n1)O)O,3.94308,3.35925,1.82078,2.3214,47.83,-0.207,0.0348,0.2418,624.3236,0.079639,-376.575382,-376.569108,-376.568164,-376.605221,22.904,-1090.042118846,-1095.881090091,-1101.807285087,-1017.006346336 -gdb_3934,c1c(nncn1)O,6.15082,2.90846,1.97471,1.6498,50.52,-0.2466,-0.0757,0.1709,579.1534,0.069053,-355.508183,-355.503143,-355.502198,-355.536937,18.619,-1035.945822974,-1041.670587581,-1047.003159063,-968.862600838 -gdb_3935,c1c(ncnn1)O,6.32804,2.84185,1.96113,3.2241,50.29,-0.2453,-0.0655,0.1798,581.2202,0.069261,-355.513035,-355.508016,-355.507072,-355.541787,18.491,-1038.990496642,-1044.728438938,-1050.061637929,-971.906019488 -gdb_3936,c1c(nnnn1)O,6.41034,2.89346,1.9936,4.2366,46.93,-0.2669,-0.0921,0.1749,562.4829,0.055581,-371.504707,-371.499605,-371.498661,-371.533604,18.347,-885.160430346,-889.957109142,-894.697312128,-824.544315964 -gdb_3937,c1([nH]nc(n1)O)O,7.53214,2.25159,1.73342,3.0837,43.47,-0.226,0.0354,0.2615,638.3797,0.068999,-392.662003,-392.656302,-392.655357,-392.691229,21.127,-995.793404591,-1001.10275824,-1006.435329722,-928.750343031 -gdb_3938,c1cnnc(n1)O,6.14313,2.97908,2.00619,3.6923,50.41,-0.2417,-0.0763,0.1654,573.8035,0.069134,-355.510313,-355.5053,-355.504356,-355.539069,18.507,-1037.282417144,-1043.024124494,-1048.357323485,-970.200450026 -gdb_3939,c1nc(nnn1)O,6.45743,2.98794,2.04274,3.9988,46.16,-0.2619,-0.0944,0.1675,552.7752,0.056727,-371.537915,-371.532929,-371.531984,-371.566733,17.786,-905.998749218,-910.868219058,-915.607794535,-845.333061625 -gdb_3940,c1([nH]c(nn1)O)O,7.84763,2.1922,1.71353,3.0015,43.75,-0.2207,0.0547,0.2753,644.8994,0.068384,-392.650949,-392.645218,-392.644274,-392.68019,21.373,-988.856920105,-994.147448484,-999.480647475,-921.82327118 -gdb_3941,OC1=NNC(=N)N1,7.36164,2.24151,1.72172,2.0759,49.13,-0.1974,0.0457,0.2431,657.7641,0.080647,-372.765028,-372.759054,-372.75811,-372.794502,22.518,-1048.171580821,-1054.198177257,-1060.124372253,-974.54657736 -gdb_3942,c1(=O)[nH]c(n[nH]1)O,7.60135,2.23573,1.7276,3.0981,44,-0.2178,0.0439,0.2616,638.7664,0.068553,-392.676111,-392.670152,-392.669208,-392.705853,21.422,-1004.646301563,-1009.79375789,-1015.126956881,-937.927034647 -gdb_3943,c1(=O)[nH]nc(o1)O,7.57669,2.34137,1.78864,3.6831,40.61,-0.2404,0.0261,0.2664,612.4799,0.056089,-412.548009,-412.542359,-412.541415,-412.577533,19.952,-936.53208214,-940.984886004,-945.72508899,-876.4135823951 -gdb_3944,c1(c(n[nH]n1)O)O,3.80283,3.70434,1.87647,1.4129,44.41,-0.2188,0.0032,0.2219,598.3531,0.068039,-392.627857,-392.621697,-392.620753,-392.657653,21.908,-974.366482277,-979.387809295,-984.721008286,-907.681100847 -gdb_3945,OC1=NOC(=N)O1,7.61374,2.36968,1.80721,2.6402,42.23,-0.2533,0.0135,0.2668,613.2219,0.055405,-412.494644,-412.489287,-412.488342,-412.523776,19.522,-903.045064355,-907.681728356,-912.421303833,-842.680581082 -gdb_3946,c1(noc(=O)o1)O,7.76477,2.37424,1.81826,3.9731,37.46,-0.2814,0.0027,0.2842,594.9344,0.043532,-432.401755,-432.396621,-432.395677,-432.43074,18.291,-857.027319349,-860.915365113,-865.062572094,-803.308156386 -gdb_3947,c1cn[nH]c1CO,7.36722,2.01723,1.61637,3.7765,55.48,-0.231,0.0251,0.2561,723.6032,0.104126,-340.647778,-340.641417,-340.640472,-340.678405,22.653,-1271.8044932591,-1279.3666042181,-1286.478163715,-1186.1482597411 -gdb_3948,c1cnoc1CO,7.7005,1.9315,1.58179,2.1679,51.84,-0.2582,-0.0147,0.2435,723.2681,0.090919,-360.499243,-360.493094,-360.49215,-360.529707,21.682,-1190.868382439,-1197.6749725621,-1204.194163563,-1111.847429087 -gdb_3949,c1c([nH]nn1)CO,7.82435,1.93953,1.57904,5.8627,51.83,-0.2502,0.0003,0.2505,719.9692,0.091607,-356.680129,-356.673745,-356.672801,-356.711319,21.885,-1143.5008655741,-1150.159363573,-1156.678554574,-1064.5752935901 -gdb_3950,c1c(onn1)CO,7.91049,1.94575,1.59197,3.1745,48.47,-0.2746,-0.0415,0.2331,703.8412,0.07826,-376.540686,-376.53454,-376.533596,-376.571056,21.361,-1068.270066582,-1074.189358979,-1080.115553975,-995.5675013511 -gdb_3951,c1c(cn[nH]1)CO,7.38638,1.86262,1.55569,1.4855,54.98,-0.2386,0.0173,0.2558,748.1278,0.104344,-340.646073,-340.639749,-340.638805,-340.676943,22.578,-1270.734590414,-1278.319919206,-1285.432106212,-1185.230841583 -gdb_3952,c1c(nn[nH]1)CO,7.78453,1.97452,1.59065,3.3514,51.43,-0.2479,0.0036,0.2514,715.1474,0.091656,-356.683566,-356.677201,-356.676257,-356.714708,21.929,-1145.657614007,-1152.3280346771,-1158.847225678,-1066.701921591 -gdb_3953,c1c(con1)CO,7.53429,1.87689,1.54279,2.3071,51.11,-0.2596,-0.0155,0.2442,735.7169,0.091082,-360.495137,-360.489,-360.488056,-360.525683,21.588,-1188.291830485,-1195.105950716,-1201.625141717,-1109.322332871 -gdb_3954,c1c(nno1)CO,7.75725,1.97927,1.5926,4.0075,48.05,-0.2671,-0.0365,0.2306,702.6245,0.078119,-376.538277,-376.532007,-376.531063,-376.569087,21.34,-1066.758397401,-1072.599878682,-1078.526073678,-994.33193613 -gdb_3955,c1nc([nH]n1)CO,7.66219,2.09529,1.66247,3.71,50.79,-0.2544,0.0172,0.2715,692.3367,0.092473,-356.712771,-356.706413,-356.705469,-356.744336,21.546,-1163.984014352,-1170.658827585,-1177.178018586,-1085.293758243 -gdb_3956,c1nc(on1)CO,7.9989,2.04825,1.65318,0.737,47.37,-0.2859,-0.034,0.2519,683.7226,0.079215,-376.564691,-376.5586,-376.557655,-376.595223,20.626,-1083.333420127,-1089.2872255191,-1095.212793006,-1010.732511354 -gdb_3957,c1c[nH]nc1CO,7.38588,1.94221,1.59714,1.2726,55.45,-0.2399,0.025,0.2649,735.4575,0.103848,-340.646592,-340.640167,-340.639223,-340.677445,22.914,-1271.060267585,-1278.582217968,-1285.694404974,-1185.545851101 -gdb_3958,c1[nH]nc(n1)CO,7.56096,2.05069,1.67096,4.123,50.74,-0.2596,0.0001,0.2597,695.0003,0.092814,-356.712228,-356.706155,-356.705211,-356.742719,21.338,-1163.643276965,-1170.4969302631,-1177.016121264,-1084.27907619 -gdb_3959,c1c(n[nH]n1)CO,7.69349,1.97775,1.60752,1.6896,51.18,-0.2564,-0.0018,0.2546,712.6826,0.09239,-356.688211,-356.681916,-356.680972,-356.719275,21.63,-1148.572393312,-1155.286739612,-1161.805930613,-1069.567755194 -gdb_3960,c1conc1CO,7.52407,1.94344,1.60367,2.6536,51.59,-0.2619,-0.0093,0.2526,720.1415,0.090699,-360.496984,-360.490747,-360.489803,-360.52764,21.848,-1189.450839608,-1196.202208939,-1202.72139994,-1110.5503679841 -gdb_3961,c1nc(no1)CO,7.63854,2.02531,1.68139,2.1685,47.11,-0.2846,-0.0343,0.2503,683.3589,0.079608,-376.563238,-376.557315,-376.556371,-376.593512,20.437,-1082.42164955,-1088.480876454,-1094.40707145,-1009.658843455 -gdb_3962,c1c(non1)CO,7.64579,1.97678,1.61472,4.3064,47.81,-0.2888,-0.044,0.2448,700.1319,0.078554,-376.521083,-376.514924,-376.51398,-376.551913,20.953,-1055.969007655,-1061.880142435,-1067.806337431,-983.555096564 -gdb_3963,C(c1nnon1)O,7.66212,2.0159,1.69422,1.922,44.22,-0.3046,-0.0789,0.2257,670.7022,0.066444,-392.565188,-392.559225,-392.55828,-392.595658,20.149,-935.041120756,-940.186067047,-945.518638529,-868.778680392 -gdb_3964,c1c[nH]ccc1=NO,5.1426,1.57018,1.2029,4.0801,72.24,-0.1707,0.0003,0.1711,930.9477,0.109378,-378.713196,-378.706283,-378.705338,-378.744036,26.577,-1409.006826073,-1417.111732317,-1424.81566031,-1314.357133567 -gdb_3965,c1coccc1=NO,5.29942,1.56486,1.20812,1.1191,67.42,-0.198,-0.0184,0.1797,912.1028,0.09696,-398.579695,-398.573169,-398.572225,-398.610316,24.876,-1337.504685559,-1344.963885042,-1352.075444539,-1249.455132715 -gdb_3966,c1c[nH]ncc1=NO,5.1736,1.61298,1.22962,2.8286,68.93,-0.1864,-0.0289,0.1575,900.2248,0.097542,-394.740014,-394.733273,-394.732329,-394.770823,25.456,-1277.231191091,-1284.55484863,-1291.666408127,-1188.939419773 -gdb_3967,c1concc1=NO,5.24842,1.60485,1.22904,1.7744,64.54,-0.2178,-0.054,0.1638,886.0599,0.084181,-414.586179,-414.579681,-414.578737,-414.616878,24.302,-1192.969282571,-1199.556872053,-1206.075435545,-1111.346049396 -gdb_3968,c1c(=NO)cnon1,5.31904,1.61727,1.24019,3.5253,61.38,-0.2438,-0.0741,0.1697,864.7768,0.071577,-430.598508,-430.592081,-430.591137,-430.629233,23.658,-1052.101669688,-1057.844632056,-1063.770199543,-976.872125714 -gdb_3969,CC(=NO)C(C)(C)C,2.97037,1.45312,1.25456,0.5546,77.68,-0.2396,0.019,0.2586,1098.6216,0.185185,-366.238594,-366.228499,-366.227555,-366.272699,37.732,-1886.275111257,-1898.60378058,-1910.459308117,-1747.183976353 -gdb_3970,CC(=NO)C(C)(C)O,3.05861,1.47792,1.26798,1.3718,70.74,-0.2429,0.013,0.2558,1052.7565,0.161039,-402.167398,-402.15732,-402.156375,-402.201781,36.845,-1705.265747644,-1715.827351623,-1726.496259641,-1579.463998342 -gdb_3971,CC(=NO)CC(=O)C,3.55585,1.24737,1.05549,2.0226,68.73,-0.236,-0.0263,0.2096,1137.3816,0.138424,-400.98659,-400.976999,-400.976055,-401.021999,33.078,-1592.1497202861,-1601.23981566,-1610.723359177,-1480.36275699 -gdb_3972,CC(=NO)CC(=NO)C,3.51536,0.80412,0.74369,0.227,79.11,-0.2435,-0.0062,0.2373,1551.2606,0.155061,-456.274359,-456.263447,-456.262503,-456.31175,38.018,-1719.9325155011,-1729.970776974,-1740.6396849921,-1593.2685688331 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-gdb_3997,CC1(O)CCC1=NO,3.21675,1.54542,1.34371,0.9421,68.25,-0.2486,0.0004,0.249,983.7517,0.139515,-400.947904,-400.939105,-400.938161,-400.981336,32.281,-1567.8739071121,-1577.460989614,-1586.944533131,-1454.846358523 -gdb_3998,C#CCC(=NO)C#C,3.70487,1.35123,0.9961,0.6382,70.97,-0.2459,-0.0376,0.2084,1091.3741,0.091451,-361.34644,-361.337818,-361.336874,-361.379798,30.819,-1327.810926527,-1333.9554946551,-1341.067054152,-1241.734889488 -gdb_3999,C#CC(=NO)CC#N,3.70937,1.36491,1.00389,4.0964,65.92,-0.2614,-0.054,0.2074,1060.7387,0.081305,-377.45374,-377.445525,-377.44458,-377.486899,28.613,-1246.538470883,-1252.049254921,-1258.567190904,-1166.71493352 -gdb_4000,C#CC(=NO)CC=O,3.32752,1.32031,1.0106,2.3826,66.14,-0.2489,-0.0553,0.1935,1090.1851,0.091529,-398.527244,-398.518642,-398.517698,-398.561461,29.522,-1304.591211,-1310.747701799,-1317.859261296,-1218.79818052 -gdb_4001,CC#CC(=NO)C#C,3.74173,1.12319,0.86856,0.8254,78.37,-0.2297,-0.051,0.1787,1266.4262,0.091713,-361.359729,-361.350685,-361.34974,-361.394687,30.82,-1336.149893628,-1342.029652958,-1349.140584946,-1251.077870989 -gdb_4002,CC#CC(=NO)CO,3.18402,1.18402,0.87243,1.0207,73.63,-0.2235,-0.0215,0.202,1277.0373,0.11518,-399.723392,-399.713649,-399.712704,-399.760664,32.41,-1427.3332264181,-1434.550834936,-1442.847758934,-1330.0862741611 -gdb_4003,CCC(=NO)C#CC,3.46543,1.07039,0.86524,0.909,80.29,-0.2251,-0.0212,0.2039,1350.6201,0.139236,-363.806726,-363.79687,-363.795926,-363.843568,33.44,-1615.959294273,-1624.883727271,-1634.367270788,-1505.327575046 -gdb_4004,CCC(=NO)CC#C,3.08765,1.29082,1.04563,0.5502,73.16,-0.2489,0.0052,0.2541,1156.2593,0.139159,-363.793251,-363.783926,-363.782982,-363.827622,33.409,-1607.5036104981,-1616.7612507751,-1626.244794292,-1495.3213165321 -gdb_4005,CCC(=NO)CC#N,2.64678,1.55178,1.06227,3.3164,68.44,-0.2646,-0.0094,0.2551,1089.843,0.128611,-379.901562,-379.89259,-379.891645,-379.935869,31.419,-1526.8655664531,-1535.455537154,-1544.345457157,-1421.0204858781 -gdb_4006,CCC(=NO)CC=O,3.03539,1.27686,1.01192,2.1277,68.88,-0.2455,-0.0377,0.2078,1165.3207,0.139195,-400.972102,-400.962745,-400.9618,-401.007505,32.147,-1583.0583698941,-1592.295302374,-1601.778218382,-1471.267641544 -gdb_4007,CCCC(=NO)C#C,3.45364,1.13871,0.87005,0.2935,75.98,-0.2393,-0.0296,0.2097,1307.6756,0.139005,-363.794652,-363.785273,-363.784328,-363.829028,33.395,-1608.382750607,-1617.6065053981,-1627.089421406,-1496.203594186 -gdb_4008,COCC(=NO)C#C,3.52629,1.21988,0.91678,1.289,69.79,-0.2408,-0.0319,0.209,1216.849,0.114999,-399.701038,-399.691869,-399.690925,-399.735353,31.602,-1413.305890232,-1420.8836889161,-1429.181240423,-1314.203393862 -gdb_4009,C#CC(=NO)CCO,3.51438,1.14455,0.87266,1.1136,68.57,-0.2417,-0.0329,0.2088,1242.0913,0.115546,-399.714593,-399.705417,-399.704473,-399.748783,32.157,-1421.811774727,-1429.385180848,-1437.682732355,-1322.6308397321 -gdb_4010,C[NH2+]CC(C=O)=N[O-],4.10811,1.12048,0.9023,6.5567,69.47,-0.2347,-0.0764,0.1583,1242.6902,0.129307,-416.991713,-416.983002,-416.982058,-417.025505,29.84,-1446.7602775491,-1455.5134005901,-1464.403948102,-1340.3360061671 -gdb_4011,CCC(=NO)CCO,3.26452,1.05608,0.8713,0.9709,71.2,-0.2417,0.0087,0.2504,1339.6576,0.163301,-402.158561,-402.148711,-402.147767,-402.193784,34.693,-1699.7204506111,-1710.425126642,-1721.094662169,-1574.4458088691 -gdb_4012,CCC(=NO)COC,2.71087,1.42359,1.18505,0.7511,70.69,-0.2502,0.0026,0.2528,1111.3942,0.163061,-402.149144,-402.139363,-402.138419,-402.184274,34.114,-1693.8111983581,-1704.55917251,-1715.228708037,-1568.4781982791 -gdb_4013,CCCC(=NO)CC,3.23448,1.05857,0.87431,0.6297,78.63,-0.2383,0.0158,0.2541,1400.8011,0.186636,-366.2381,-366.227998,-366.227054,-366.273475,36.004,-1885.965121811,-1898.2893985711,-1910.144926108,-1747.6709233371 -gdb_4014,CCCC(=NO)CO,3.7898,1.01894,0.86667,1.49,71.4,-0.254,-0.001,0.253,1361.5638,0.163628,-402.158833,-402.149256,-402.148312,-402.19348,34.273,-1699.8911330591,-1710.767119047,-1721.436654574,-1574.2550461331 -gdb_4015,C[NH2+]CC(CO)=N[O-],3.19106,1.35948,1.19346,8.7692,71.67,-0.146,0.0102,0.1562,1081.7132,0.153041,-418.138616,-418.129558,-418.128614,-418.172491,32.25,-1538.6006122621,-1548.913095168,-1558.9896346901,-1418.857462355 -gdb_4016,C(CO)C(=NO)CO,3.54326,1.08891,0.92122,2.4532,63.88,-0.2561,-0.008,0.248,1243.3929,0.140288,-438.079288,-438.069958,-438.069014,-438.113875,32.969,-1513.6426968051,-1522.895944519,-1532.379488036,-1401.0838974391 -gdb_4017,CC(=NO)C(=NO)C#C,2.63457,1.16889,0.81371,0.1976,79.57,-0.2313,-0.0521,0.1792,1326.208,0.108567,-453.828674,-453.818896,-453.817952,-453.863645,34.926,-1440.946406664,-1448.142052367,-1456.438976365,-1339.50581176 -gdb_4018,NC(=[NH2+])C(=N[O-])C#N,2.70211,2.01128,1.15531,8.6565,66.06,-0.2025,-0.062,0.1405,935.7705,0.083084,-410.814514,-410.806401,-410.805457,-410.846854,28.975,-1175.376440247,-1180.949975185,-1187.468538677,-1094.422759175 -gdb_4019,NC(=[NH2+])C(C=O)=N[O-],3.20593,1.70985,1.12062,8.9283,66.52,-0.1824,-0.0552,0.1272,971.8243,0.093351,-431.877352,-431.869068,-431.868124,-431.909912,29.73,-1226.73616937,-1233.0909530131,-1240.20251251,-1139.287142639 -gdb_4020,CC(C#C)C(C)=NO,3.22698,1.3992,1.10249,0.4104,73.29,-0.2469,0.0089,0.2557,1098.4306,0.138312,-363.794421,-363.784845,-363.783901,-363.828868,34.242,-1608.2377960281,-1617.3379315461,-1626.821475063,-1496.1031927461 -gdb_4021,CC(C#N)C(C)=NO,3.26732,1.40667,1.10398,3.6702,68.16,-0.2637,-0.0096,0.2542,1073.4763,0.128017,-379.902336,-379.89309,-379.892146,-379.936783,32.14,-1527.351258419,-1535.769291654,-1544.659839166,-1421.594029104 -gdb_4022,CC(C)C(=NO)C#C,2.15473,1.8581,1.27521,0.6098,75.65,-0.2379,-0.0287,0.2092,1032.237,0.138845,-363.794454,-363.785066,-363.784122,-363.828924,33.969,-1608.258503825,-1617.476611035,-1626.960154552,-1496.13833325 -gdb_4023,CC(O)C(=NO)C#C,2.36718,1.92292,1.22359,1.0923,68.54,-0.2437,-0.0383,0.2054,986.8855,0.115179,-399.717886,-399.708798,-399.707853,-399.7514,32.789,-1423.8781618641,-1431.506788777,-1439.803712775,-1324.273030785 -gdb_4024,CC(C=O)C(C)=NO,3.04281,1.4126,1.09958,2.1285,69.05,-0.2434,-0.0371,0.2064,1093.2304,0.138306,-400.974371,-400.964779,-400.963835,-401.009486,33.093,-1584.4821878151,-1593.57165568,-1603.055199197,-1472.510736873 -gdb_4025,CCC(=NO)C(=NO)C,2.48288,1.09955,0.81241,0.0185,81.65,-0.2283,-0.0329,0.1955,1416.6738,0.156231,-456.275959,-456.265455,-456.264511,-456.312007,37.568,-1720.9365299011,-1731.230815046,-1741.8997230641,-1593.429838646 -gdb_4026,CCC(=NO)C(=O)N,2.62891,1.75955,1.14087,3.2707,65.16,-0.2519,-0.038,0.2139,1032.5375,0.128956,-417.060638,-417.051394,-417.05045,-417.095408,32.426,-1490.011335374,-1498.429996118,-1507.32054363,-1384.2007677941 -gdb_4027,CC(=NO)C(=O)NC,3.78741,1.3202,0.99105,3.2795,67.1,-0.247,-0.0365,0.2105,1147.9676,0.128485,-417.057766,-417.048335,-417.04739,-417.092636,32.091,-1488.2091295261,-1496.510446087,-1505.40036609,-1382.461312846 -gdb_4028,NC(=[NH2+])C(CO)=N[O-],2.35024,2.04033,1.13753,6.1903,67.55,-0.1725,-0.0351,0.1374,992.4534,0.117945,-433.071644,-433.062903,-433.061959,-433.104759,31.735,-1348.313528084,-1356.158645602,-1364.456197109,-1247.841807076 -gdb_4029,CC(C)C(=NO)CO,2.26149,1.67595,1.14443,2.1248,70.32,-0.2491,0.0065,0.2556,1109.8886,0.162711,-402.159952,-402.150163,-402.149219,-402.194344,35.258,-1700.5933156301,-1711.3362697101,-1722.005805237,-1574.7972139091 -gdb_4030,CCC(=NO)C(C)C,2.56602,1.59161,1.10228,0.5175,77.58,-0.2402,0.0158,0.256,1158.5713,0.186407,-366.237293,-366.227364,-366.22642,-366.271513,36.564,-1885.458722048,-1897.8915578651,-1909.747085402,-1746.4397506791 -gdb_4031,CCC(=NO)C(C)O,2.6326,1.54182,1.1674,1.4951,70.96,-0.2421,0.01,0.2521,1101.6544,0.162644,-402.162534,-402.152667,-402.151723,-402.196966,35.506,-1702.213543868,-1712.907552246,-1723.577087773,-1576.442542507 -gdb_4032,CC(=NO)C(O)CO,3.60799,1.21241,0.97843,2.3481,63.95,-0.255,-0.006,0.249,1172.7686,0.139445,-438.087775,-438.078301,-438.077357,-438.122432,33.634,-1518.9683656881,-1528.131252106,-1537.614795623,-1406.453491952 -gdb_4033,CC(CO)C(C)=NO,3.3948,1.18896,0.97781,1.5359,70.68,-0.2433,0.0134,0.2567,1220.9993,0.162312,-402.16002,-402.149955,-402.149011,-402.195041,35.636,-1700.635986242,-1711.205747838,-1721.875283365,-1575.234587682 -gdb_4034,CCC(C)C(C)=NO,3.60494,1.14669,0.966,0.616,78.27,-0.2384,0.0195,0.2579,1282.6275,0.185737,-366.238059,-366.227792,-366.226848,-366.273282,36.838,-1885.9393939421,-1898.1601317171,-1910.015659254,-1747.5498141001 -gdb_4035,CCC(O)C(C)=NO,3.80794,1.07339,1.01141,1.7157,71.44,-0.2452,0.0095,0.2547,1248.7816,0.16182,-402.163413,-402.153172,-402.152228,-402.198982,35.823,-1702.7651242791,-1713.224444291,-1723.893979818,-1577.707600651 -gdb_4036,COC(C)C(C)=NO,3.65169,1.11496,1.08903,1.0096,71.98,-0.2441,0.0125,0.2567,1205.7672,0.161531,-402.153837,-402.143618,-402.142674,-402.189457,35.347,-1696.7560980951,-1707.229223305,-1717.898758832,-1571.730577426 -gdb_4037,CC(=NO)C1(CC1)C,3.31177,1.4804,1.24518,0.5893,74.93,-0.235,0.0158,0.2508,1054.4434,0.163085,-365.018423,-365.009236,-365.008291,-365.052231,33.964,-1748.458447132,-1759.579789139,-1770.248697157,-1622.551903827 -gdb_4038,CC(=NO)C1(C)CN1,3.37028,1.48808,1.2536,1.2266,71.48,-0.2363,0.0028,0.2392,1030.5544,0.151866,-381.059702,-381.050648,-381.049703,-381.093421,33.05,-1625.757219799,-1636.07284025,-1646.148752263,-1506.17220216 -gdb_4039,CC(=NO)C1(C)CO1,3.44782,1.44173,1.29145,1.4383,67.48,-0.2516,0.0029,0.2545,1013.9501,0.138727,-400.942217,-400.933098,-400.932154,-400.97635,32.456,-1564.3052634291,-1573.691543051,-1583.175086568,-1451.717598649 -gdb_4040,CC(=NO)C1(CC1)O,3.44618,1.50915,1.23497,0.8852,68.02,-0.237,0.0063,0.2432,1012.1215,0.139406,-400.943819,-400.934945,-400.934,-400.977403,32.715,-1565.3105328471,-1574.850552174,-1584.333468182,-1452.378365626 -gdb_4041,C1C(=NO)C=CC1=O,6.4946,1.2975,1.08874,2.9305,68.46,-0.2498,-0.0787,0.1711,993.1983,0.095483,-398.594809,-398.587903,-398.586959,-398.626086,25.642,-1346.988856585,-1354.209602648,-1361.321162145,-1259.350949645 -gdb_4042,C1C(=NO)C=CC1=NO,6.10961,0.84856,0.74853,0.5351,83.3,-0.2196,-0.0621,0.1575,1410.0958,0.112126,-453.881344,-453.873141,-453.872196,-453.914254,30.721,-1473.9973056941,-1482.181278072,-1490.477574561,-1371.2634147411 -gdb_4043,ON=C1COC(=N)C1,6.22933,1.30222,1.09168,2.5911,62.63,-0.2627,-0.0171,0.2456,1008.9265,0.107142,-415.835076,-415.827718,-415.826774,-415.867523,26.637,-1348.81177023,-1356.63680746,-1364.341362962,-1254.914461015 -gdb_4044,C1CC(=O)CC1=NO,4.32078,1.41505,1.10249,2.1549,64.68,-0.2459,-0.0282,0.2177,1015.6061,0.11799,-399.79375,-399.786242,-399.785298,-399.826031,27.775,-1471.48350464,-1480.103595773,-1488.40114728,-1371.104654964 -gdb_4045,C1CC(=NO)CC1=NO,2.89982,1.08554,0.81301,0.2856,75.69,-0.2461,-0.006,0.2401,1346.8455,0.134974,-455.080627,-455.07196,-455.071015,-455.114246,32.599,-1598.7065618271,-1608.376475517,-1617.858764016,-1483.046612983 -gdb_4046,C1C(=NO)CNC1=O,6.17811,1.2822,1.07599,3.3688,61.51,-0.2502,-0.011,0.2392,1012.9119,0.107587,-415.863473,-415.856091,-415.855147,-415.895605,26.957,-1366.631143303,-1374.441120317,-1382.145675819,-1272.536168753 -gdb_4047,C1C(=NO)COC1=O,6.30268,1.29968,1.09213,3.7377,57.53,-0.269,-0.0249,0.2441,988.0664,0.095044,-435.737249,-435.730107,-435.729162,-435.769327,25.653,-1299.6953857821,-1306.767412212,-1313.8783442,-1212.304089879 -gdb_4048,CC1=CC(=NO)CC1,4.13543,1.39092,1.06117,1.8225,78.45,-0.2109,-0.0193,0.1916,1098.4078,0.141862,-363.852887,-363.84474,-363.843796,-363.885767,29.887,-1644.9257372221,-1654.9225831011,-1664.406126618,-1531.8078273371 -gdb_4049,CC1=CC(=NO)CN1,4.5488,1.3829,1.07704,2.8045,75.27,-0.1832,-0.0079,0.1752,1066.8758,0.13065,-379.900911,-379.892938,-379.891994,-379.933077,29.551,-1526.4570580941,-1535.6739102861,-1544.564457798,-1419.2684807501 -gdb_4050,C1CC(=NO)C=C1N,4.2919,1.40157,1.07116,3.6331,75.67,-0.1852,0.0046,0.1898,1059.599,0.131388,-379.908074,-379.900149,-379.899205,-379.940521,29.784,-1530.951905061,-1540.198877685,-1549.089425197,-1423.939657746 -gdb_4051,CC1=CCC(=NO)C1,5.92596,1.21611,1.02811,0.916,74.19,-0.2302,0.0126,0.2428,1125.6263,0.141322,-363.846953,-363.83893,-363.837986,-363.879332,29.983,-1641.2020988161,-1651.2767558111,-1660.760299328,-1527.7698069221 -gdb_4052,CC1CC(C=C1)=NO,5.58039,1.2433,1.07349,1.3624,76.6,-0.2181,-0.0255,0.1926,1100.6088,0.142203,-363.845008,-363.837114,-363.83617,-363.877567,29.562,-1639.9815938111,-1650.1371994671,-1659.620742984,-1526.6622535371 -gdb_4053,CN1CC(=NO)C=C1,6.40118,1.24717,1.06387,2.6455,75.64,-0.1809,-0.0115,0.1695,1079.8913,0.130557,-379.887533,-379.879621,-379.878677,-379.919671,28.946,-1518.0622426921,-1527.317372933,-1536.207920445,-1410.856095096 -gdb_4054,ON=C1CC(O)C=C1,5.67004,1.2517,1.0842,0.9572,69.11,-0.2298,-0.0379,0.1919,1043.7428,0.118789,-399.768262,-399.760662,-399.759718,-399.800889,28.25,-1455.489555248,-1464.051915553,-1472.34946706,-1355.327823686 -gdb_4055,CC1CC(CO1)=NO,4.23183,1.38007,1.25194,1.0211,67.29,-0.2467,0.0034,0.2501,1010.7891,0.141572,-400.967338,-400.959355,-400.95841,-400.999772,29.674,-1580.0689170181,-1590.1680468641,-1599.650962872,-1466.4151144471 -gdb_4056,CC1CCC(C1)=NO,5.30105,1.19361,1.01654,0.9579,75.11,-0.2366,0.0147,0.2513,1165.7622,0.165536,-365.049555,-365.041332,-365.040388,-365.082059,31.286,-1767.9940573201,-1779.7203180031,-1790.38985353,-1641.2692422791 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-gdb_4221,c1cnnc(n1)F,6.21167,2.90875,1.98107,3.3481,46.06,-0.2572,-0.0899,0.1673,559.2432,0.056396,-379.527167,-379.522386,-379.521442,-379.555854,17.148,-951.298623928,-956.297360622,-961.037563608,-890.946063326 -gdb_4222,c1nc(nnn1)F,6.53696,2.91337,2.01523,2.2694,41.93,-0.278,-0.1108,0.1672,538.6213,0.043872,-395.551843,-395.547064,-395.546119,-395.580601,16.536,-818.178864668,-822.289676127,-826.436255599,-764.248231172 -gdb_4223,CC#CC(F)(F)F,5.49724,1.37233,1.37232,3.2346,43.99,-0.292,0.0148,0.3068,876.5804,0.061589,-453.655583,-453.648296,-453.647351,-453.689181,23.69,-1011.221968374,-1015.5373477671,-1020.8699192491,-947.8523445001 -gdb_4224,C#CCC(F)(F)F,5.19387,1.7641,1.73174,1.6957,41.35,-0.282,0.0329,0.3148,708.3077,0.06184,-453.654335,-453.64765,-453.646706,-453.685404,23.456,-1010.438837142,-1015.131976953,-1020.465175944,-945.482243007 -gdb_4225,C(C#N)C(F)(F)F,5.22568,1.78066,1.75149,3.1808,36.99,-0.3469,0.0078,0.3547,683.7411,0.05143,-469.758395,-469.752045,-469.751101,-469.789339,21.47,-927.133252338,-931.147427411,-935.887630397,-868.475593545 -gdb_4226,C(C=O)C(F)(F)F,5.17434,1.61232,1.59733,1.5037,37.03,-0.2745,-0.0448,0.2297,741.196,0.061541,-490.831786,-490.825028,-490.824084,-490.863587,22.491,-985.115083938,-989.761788083,-995.0949870741,-920.361802719 -gdb_4227,C(CO)C(F)(F)F,5.02314,1.46124,1.43864,2.0437,39.74,-0.2805,0.0665,0.347,827.7717,0.085733,-492.022084,-492.014746,-492.013802,-492.054335,24.942,-1104.1861717061,-1110.2460261191,-1116.7652171201,-1026.344307765 -gdb_4228,CCCC(F)(F)F,4.90629,1.44595,1.42647,2.1377,46.73,-0.3446,0.086,0.4306,885.3722,0.109275,-456.103432,-456.095918,-456.094973,-456.135756,26.166,-1291.5660066871,-1299.293152513,-1306.9977080151,-1200.6550128031 -gdb_4229,CNCC(F)(F)F,5.01784,1.51648,1.4962,2.3821,43.79,-0.2384,0.0778,0.3162,839.2328,0.098192,-472.135006,-472.127654,-472.12671,-472.167022,25.289,-1162.774804509,-1169.71442654,-1176.8266135461,-1078.04791182 -gdb_4230,COCC(F)(F)F,5.08436,1.56992,1.5493,2.813,40.58,-0.2775,0.0719,0.3493,804.8743,0.085308,-492.008892,-492.001581,-492.000636,-492.041109,24.403,-1095.9080729781,-1101.9848701341,-1108.5034336261,-1018.0448737311 -gdb_4231,CC(=O)C(F)(F)F,3.64884,2.45489,2.00597,2.3939,36.9,-0.28,-0.0521,0.2279,639.062,0.06114,-490.834069,-490.827048,-490.826104,-490.866146,23.371,-986.547686985,-991.029356263,-996.362555254,-921.96759825 -gdb_4232,C(=N)(C(F)(F)F)N,3.71986,2.52218,2.04337,3.9007,37.93,-0.2637,0.0017,0.2653,624.0513,0.063437,-487.002792,-486.996143,-486.995199,-487.034002,23.621,-931.547778153,-936.26225327,-941.595452261,-866.063448949 -gdb_4233,CC(C)C(F)(F)F,3.38448,2.38617,1.93047,2.0582,46.27,-0.3436,0.0861,0.4298,708.6624,0.108875,-456.105229,-456.097706,-456.096761,-456.13687,26.861,-1292.6936403601,-1300.4151386051,-1308.1196941071,-1201.354057829 -gdb_4234,CC(N)C(F)(F)F,3.44309,2.4113,1.95968,2.8282,42.91,-0.2541,0.0696,0.3237,684.917,0.097977,-472.145935,-472.13853,-472.137586,-472.177433,26.44,-1169.63285037,-1176.539214424,-1183.6514014301,-1084.580908019 -gdb_4235,CC(O)C(F)(F)F,3.49806,2.41324,1.97382,1.7532,39.45,-0.2918,0.0719,0.3637,666.4632,0.085292,-492.026657,-492.019416,-492.018471,-492.058075,25.601,-1107.0557703631,-1113.176493149,-1119.695056641,-1028.691191425 -gdb_4236,C1CC1C(F)(F)F,4.44037,2.14101,2.01553,2.2018,43.02,-0.316,0.0837,0.3997,662.1518,0.08696,-454.878708,-454.872379,-454.871435,-454.909382,22.913,-1150.892294085,-1157.5859325881,-1164.1051235891,-1072.316872123 -gdb_4237,FC(F)(F)C1CN1,4.52719,2.16775,2.04909,1.23,39.65,-0.2713,0.0825,0.3538,638.1165,0.075851,-470.915515,-470.909362,-470.908418,-470.94603,21.872,-1025.384846504,-1031.299746338,-1037.225941334,-953.087024578 -gdb_4238,FC(F)(F)C1CO1,4.59982,2.17231,2.05877,2.2145,36.25,-0.2957,0.0685,0.3642,624.4932,0.062871,-490.793044,-490.786942,-490.785997,-490.823619,21.176,-960.80413026,-965.862480309,-971.195051791,-895.281523007 -gdb_4239,N=C1NC(=N)C=CO1,3.94281,2.02982,1.33998,3.6601,65.57,-0.243,-0.0369,0.2061,844.2865,0.098395,-394.819189,-394.81276,-394.811816,-394.849963,24.461,-1326.914216166,-1334.433656513,-1341.54521601,-1238.600482033 -gdb_4240,N=C1NC(=N)N=CO1,4.16846,2.0496,1.37401,2.695,61.19,-0.2542,-0.0502,0.2041,813.59,0.086769,-410.881568,-410.875269,-410.874325,-410.912405,23.324,-1217.453428733,-1224.165264997,-1230.683828489,-1135.556601634 -gdb_4241,N=C1NC(=O)C=CO1,3.9698,2.02811,1.34233,3.2855,59.74,-0.2554,-0.0481,0.2073,825.2523,0.086103,-414.720389,-414.714133,-414.713189,-414.751024,23.439,-1277.187265461,-1283.926712121,-1290.445275613,-1195.52387171 -gdb_4242,N=C1NC(=O)N=CO1,4.17776,2.05433,1.37714,3.4253,55.3,-0.2771,-0.0621,0.215,795.0793,0.074445,-430.77997,-430.773844,-430.7729,-430.810663,22.298,-1165.970707846,-1171.902550423,-1177.82811791,-1090.721083584 -gdb_4243,N=C1NC(=O)NC=C1,3.87327,2.00606,1.32158,2.387,64.38,-0.2295,-0.0273,0.2022,847.7646,0.099168,-394.857481,-394.851096,-394.850152,-394.888044,24.51,-1350.942790794,-1358.489841537,-1365.601401034,-1262.496652262 -gdb_4244,N=C1NC(=O)NC=N1,4.07907,2.04033,1.36004,3.542,59.85,-0.2514,-0.0437,0.2077,814.952,0.087768,-410.919789,-410.913574,-410.91263,-410.950403,23.165,-1241.437450222,-1248.201997242,-1254.720560734,-1159.400688616 -gdb_4245,N=C1NC(=O)OC=C1,3.98261,2.02244,1.3413,1.3199,59.97,-0.2574,-0.0411,0.2163,825.8887,0.08634,-414.723125,-414.716935,-414.71599,-414.753641,23.26,-1278.904130085,-1285.684992339,-1292.202928322,-1197.166062763 -gdb_4246,N=C1NC(=O)OC=N1,4.18782,2.05836,1.38005,1.9296,55.63,-0.2755,-0.0582,0.2173,793.8273,0.074847,-430.787166,-430.781112,-430.780168,-430.817736,22.081,-1170.48626261,-1176.463285835,-1182.388853322,-1095.159454741 -gdb_4247,N=C1NC=CC(=O)N1,3.83894,2.01862,1.32297,5.398,64.22,-0.2308,-0.0334,0.1974,847.7324,0.098908,-394.851816,-394.845354,-394.84441,-394.882445,24.772,-1347.387952309,-1354.886684859,-1361.998244356,-1258.983229371 -gdb_4248,N=C1NC=CC(=O)O1,3.86792,2.09039,1.35701,4.4761,60.95,-0.2417,-0.0503,0.1913,819.4305,0.085886,-414.724166,-414.717813,-414.716869,-414.754907,23.737,-1279.557366954,-1286.235945241,-1292.754508733,-1197.960489157 -gdb_4249,N=C1NC=NC(=O)N1,4.04296,2.04281,1.3571,5.8264,59.61,-0.2587,-0.0464,0.2123,816.994,0.087354,-410.91001,-410.903731,-410.902787,-410.940656,23.443,-1235.301039711,-1242.025426155,-1248.543989647,-1153.284358393 -gdb_4250,N=C1NC=NC(=O)O1,4.07429,2.11459,1.39209,4.6313,56.13,-0.2756,-0.0641,0.2115,789.376,0.074289,-430.781834,-430.775649,-430.774705,-430.812631,22.427,-1167.140384622,-1173.035204168,-1178.960771655,-1091.956021296 -gdb_4251,N=C1OC(=O)NC=C1,3.85382,2.10068,1.35958,4.1531,60.9,-0.2431,-0.0434,0.1997,818.2324,0.086016,-414.726994,-414.720684,-414.71974,-414.757661,23.588,-1281.331962406,-1288.03752358,-1294.556087072,-1199.688648943 -gdb_4252,N=C1OC(=O)NC=N1,4.05236,2.12156,1.39252,3.9379,56.4,-0.2732,-0.0598,0.2134,788.7318,0.07427,-430.782444,-430.776268,-430.775324,-430.813289,22.374,-1167.523165112,-1173.423632239,-1179.349199726,-1092.368922218 -gdb_4253,N=C1OC(=O)OC=C1,3.96172,2.11789,1.3801,2.9145,56.37,-0.2726,-0.0571,0.2155,796.8281,0.073048,-434.591172,-434.585027,-434.584083,-434.621848,22.407,-1208.373373503,-1214.293920918,-1220.219488405,-1133.473271754 -gdb_4254,N=C1OC(=O)OC=N1,4.16569,2.14072,1.41405,1.5438,52.04,-0.3025,-0.0744,0.2281,767.6896,0.061291,-450.648187,-450.642158,-450.641214,-450.679023,21.307,-1095.546627794,-1100.650786,-1105.983357482,-1027.124301452 -gdb_4255,N=C1OC=CC(=O)O1,3.98213,2.10754,1.37815,5.1549,56.12,-0.2746,-0.066,0.2086,798.0616,0.072733,-434.584033,-434.577783,-434.576839,-434.615035,22.617,-1203.893586752,-1209.748245722,-1215.673813209,-1129.198052937 -gdb_4256,N=C1OC=NC(=O)O1,4.18955,2.1351,1.41432,4.821,51.61,-0.3044,-0.0812,0.2232,768.3713,0.061047,-450.642351,-450.636232,-450.635288,-450.673439,21.468,-1091.88448527,-1096.932167666,-1102.264739148,-1023.620291196 -gdb_4257,c1coc(=O)[nH]c1=O,3.99676,2.03341,1.34773,2.5168,54.38,-0.282,-0.0569,0.2251,805.6819,0.07417,-434.626169,-434.620149,-434.619205,-434.656582,22.212,-1230.334305976,-1236.3332920161,-1242.258859503,-1155.26916936 -gdb_4258,c1c[nH]c(=O)[nH]c1=O,3.89349,2.01562,1.32808,4.1467,58.65,-0.2516,-0.0413,0.2103,827.2666,0.087163,-414.76216,-414.755999,-414.755054,-414.792566,23.303,-1303.3989439,-1310.198003915,-1316.715939898,-1221.591850588 -gdb_4259,CC1=CC(=N)N=CN1,3.99433,1.85033,1.27459,6.3168,73.33,-0.2053,-0.0129,0.1923,920.2499,0.121384,-358.889991,-358.882866,-358.881922,-358.921272,26.74,-1507.676341233,-1516.536768313,-1524.83431982,-1406.565816063 -gdb_4260,CC1=CC(=N)N=CO1,4.14689,1.85955,1.29416,3.8308,68.82,-0.2336,-0.0271,0.2065,896.8139,0.108771,-378.760379,-378.753541,-378.752597,-378.791476,25.351,-1438.61458322,-1446.766552639,-1454.471108141,-1344.126160527 -gdb_4261,Cc1cc(=O)cc[nH]1,3.81938,1.8292,1.24647,6.7669,71.48,-0.2107,-0.0084,0.2022,931.799,0.120791,-362.730359,-362.723263,-362.722319,-362.761593,26.838,-1568.3809343841,-1577.260186734,-1585.557738241,-1467.601106457 -gdb_4262,Cc1cc(=O)cco1,3.96283,1.83786,1.26542,4.3144,67.12,-0.2312,-0.0324,0.1988,908.1352,0.108017,-382.596358,-382.589508,-382.588564,-382.627431,25.523,-1496.5650393701,-1504.7101061901,-1512.414661692,-1402.421746627 -gdb_4263,Cc1cc(=O)nc[nH]1,4.01161,1.85163,1.27698,7.8231,66.92,-0.2277,-0.021,0.2067,900.7779,0.10907,-378.787302,-378.780346,-378.779402,-378.818559,25.692,-1455.5090080271,-1463.5869313841,-1471.291486886,-1361.120986774 -gdb_4264,Cc1cc(=O)nco1,4.16192,1.86149,1.29656,5.5368,62.62,-0.2492,-0.0421,0.2071,877.5715,0.096237,-398.655631,-398.648879,-398.647935,-398.686791,24.515,-1385.1552089831,-1392.4725914321,-1399.584150929,-1297.4438834901 -gdb_4265,CC1=NC(=N)C=CO1,3.88599,1.97412,1.31979,3.7008,68.21,-0.2346,-0.025,0.2095,883.2197,0.108547,-378.761825,-378.754906,-378.753962,-378.793102,25.516,-1439.521961234,-1447.623102424,-1455.327657926,-1345.146490161 -gdb_4266,CC1=NC(=N)N=CN1,3.96597,1.97723,1.33039,7.065,68.21,-0.2269,-0.0302,0.1968,877.4398,0.109309,-374.945155,-374.938037,-374.937092,-374.977083,25.801,-1393.688076365,-1401.663715755,-1409.367643748,-1299.360923485 -gdb_4267,CC1=NC(=N)N=CO1,4.11575,1.98519,1.35044,4.5195,63.85,-0.2571,-0.0395,0.2176,854.8647,0.0967,-394.817573,-394.810756,-394.809812,-394.849035,24.487,-1325.900161622,-1333.176128477,-1340.287687974,-1238.018153681 -gdb_4268,Cc1[nH]ccc(=O)n1,3.79666,1.95936,1.30291,7.485,66.61,-0.2266,-0.0207,0.2059,887.9444,0.108828,-378.788913,-378.781852,-378.780908,-378.820498,25.87,-1456.519925026,-1464.531959938,-1472.23651544,-1362.337726725 -gdb_4269,Cc1nc(=O)cco1,3.93876,1.96551,1.32195,5.0586,62.3,-0.2476,-0.0415,0.2061,865.3742,0.096004,-398.656937,-398.650097,-398.649153,-398.68831,24.678,-1385.9747357371,-1393.236897394,-1400.348456891,-1298.397069661 -gdb_4270,Cc1nc(=O)nco1,4.13388,1.989,1.35416,5.8927,57.77,-0.2651,-0.0524,0.2127,835.9453,0.084112,-414.714284,-414.70749,-414.706546,-414.746188,23.673,-1273.3563230161,-1279.758169834,-1286.276733326,-1192.489238186 -gdb_4271,NC1=CC(=N)N=CO1,4.2453,1.89305,1.31069,4.9928,65.93,-0.213,-0.0226,0.1903,860.9396,0.097986,-394.812844,-394.806214,-394.80527,-394.84355,25.245,-1322.932671561,-1330.325982599,-1337.437542096,-1234.576266816 -gdb_4272,c1c[nH]c(cc1=O)N,3.88552,1.86029,1.26096,6.9905,68.16,-0.2073,-0.0043,0.203,896.7107,0.110101,-378.780318,-378.773503,-378.772559,-378.811015,26.525,-1451.1264851711,-1459.292887297,-1466.997442799,-1356.387058878 -gdb_4273,c1coc(cc1=O)N,4.04688,1.87483,1.28248,5.3859,64.13,-0.2225,-0.0207,0.2017,871.4302,0.097246,-398.649944,-398.643321,-398.642377,-398.680553,25.451,-1381.5865653,-1388.98489641,-1396.096455907,-1293.529482348 -gdb_4274,c1c([nH]cnc1=O)N,4.08238,1.88513,1.29225,8.359,63.84,-0.2232,-0.0146,0.2085,865.4719,0.098344,-394.837997,-394.831301,-394.830357,-394.86876,25.444,-1338.716405438,-1346.068300882,-1353.179860379,-1250.395768706 -gdb_4275,c1c(ocnc1=O)N,4.24853,1.89976,1.31384,6.8005,59.88,-0.2372,-0.0312,0.206,841.0971,0.085406,-414.7103,-414.70376,-414.702815,-414.741001,24.508,-1270.8563271601,-1277.417561264,-1283.935497247,-1189.234349003 -gdb_4276,NC1=NC(=N)C=CO1,3.97374,2.02386,1.34174,4.7878,64.89,-0.2248,-0.0157,0.2091,845.3079,0.098156,-394.821934,-394.815333,-394.814388,-394.852574,25.263,-1328.636728371,-1336.04823717,-1343.159169158,-1240.238908032 -gdb_4277,NC1=[NH+]C(=N)N=C[N-]1,4.12112,2.01728,1.35505,4.8312,64.91,-0.221,-0.03,0.1909,836.5965,0.099408,-391.01982,-391.013192,-391.012248,-391.05051,25.136,-1291.936864506,-1299.330803053,-1306.44236255,-1203.210229451 -gdb_4278,NC1=NC(=N)N=CO1,4.20826,2.0375,1.37354,5.5909,60.79,-0.2389,-0.0322,0.2066,816.7225,0.086278,-410.878529,-410.871993,-410.871049,-410.909357,24.293,-1215.546428882,-1222.109545513,-1228.628109005,-1133.643954202 -gdb_4279,c1c[nH]c(nc1=O)N,3.85578,2.01016,1.32346,7.7785,63.35,-0.2229,-0.0152,0.2078,850.6165,0.098482,-394.846598,-394.839933,-394.838989,-394.877301,25.475,-1344.113610347,-1351.48495857,-1358.596518067,-1255.755323075 -gdb_4280,c1coc(nc1=O)N,4.01688,2.02149,1.34533,5.9358,59.07,-0.2384,-0.0294,0.209,826.4578,0.085575,-414.718535,-414.711985,-414.711041,-414.749231,24.496,-1276.023863775,-1282.578822789,-1289.097386281,-1194.398748073 -gdb_4281,c1[nH]c(nc(=O)n1)N,4.04719,2.03472,1.35594,8.9868,58.96,-0.2391,-0.0278,0.2113,820.7026,0.086555,-410.903012,-410.896395,-410.89545,-410.934076,24.472,-1230.909731729,-1237.422020131,-1243.939956114,-1149.155349173 -gdb_4282,c1nc(=O)nc(o1)N,4.21417,2.04765,1.37836,7.179,54.77,-0.2563,-0.0414,0.2149,797.0906,0.073553,-430.777401,-430.770803,-430.769858,-430.808529,23.628,-1164.358637225,-1169.994295554,-1175.919235532,-1089.381979378 -gdb_4283,OC1=CC(=N)C=CO1,4.05253,1.88211,1.28522,4.5035,65.3,-0.2139,-0.0204,0.1935,870.3946,0.09711,-398.628385,-398.621858,-398.620914,-398.658955,25.047,-1368.058098769,-1375.516670743,-1382.62823024,-1279.9765429661 -gdb_4284,OC1=CC(=N)N=CN1,4.0939,1.88444,1.29327,6.6739,65.66,-0.2089,-0.017,0.1919,864.6586,0.097637,-394.812599,-394.805817,-394.804873,-394.843457,25.573,-1322.778931856,-1330.076861526,-1337.188421023,-1234.517908479 -gdb_4285,OC1=CC(=N)N=CO1,4.27657,1.90185,1.31642,4.7563,61.03,-0.2269,-0.0327,0.1941,839.4499,0.085416,-414.689462,-414.683046,-414.682101,-414.720075,24.013,-1257.780294618,-1264.419339838,-1270.937275821,-1176.103095669 -gdb_4286,c1c[nH]c(cc1=O)O,3.93214,1.86878,1.26675,5.7573,63.27,-0.2135,-0.0083,0.2052,873.4745,0.097613,-398.661199,-398.654647,-398.653703,-398.691715,25.38,-1388.6491790951,-1396.0920633441,-1403.203622841,-1300.533737806 -gdb_4287,c1coc(cc1=O)O,4.08132,1.88314,1.28858,5.2914,59.4,-0.2324,-0.0308,0.2016,849.8632,0.084813,-418.526902,-418.520547,-418.519603,-418.557371,24.07,-1316.6475414171,-1323.3254921951,-1329.8440556871,-1235.240171338 -gdb_4288,c1c([nH]cnc1=O)O,4.13145,1.89334,1.29834,6.992,59.01,-0.2309,-0.021,0.2099,842.5069,0.085934,-414.718012,-414.711614,-414.71067,-414.748578,24.167,-1275.6956765681,-1282.34601695,-1288.864580442,-1193.988984696 -gdb_4289,c1c(=O)ncoc1O,4.27914,1.90801,1.31961,6.0524,55.21,-0.2522,-0.0427,0.2095,820.0286,0.072986,-434.586118,-434.579865,-434.578921,-434.616675,23.06,-1205.2019430171,-1211.05471946,-1216.980286947,-1130.227167697 -gdb_4290,OC1=NC(=N)C=CN1,3.85531,2.02662,1.32835,4.9742,64.41,-0.2103,-0.0115,0.1987,846.298,0.098756,-394.832837,-394.826381,-394.825436,-394.863383,24.846,-1335.478458998,-1342.9809566021,-1350.09188859,-1247.021652813 -gdb_4291,OC1=NC(=N)C=CO1,4.02964,2.0229,1.3468,4.7211,60.27,-0.2388,-0.0277,0.2111,825.7241,0.085905,-414.695285,-414.689049,-414.688105,-414.725726,23.592,-1261.434279525,-1268.186276365,-1274.704839857,-1179.649149028 -gdb_4292,OC1=NC(=N)N=CN1,4.08165,2.04001,1.36019,5.8833,60.14,-0.2299,-0.0293,0.2006,817.2759,0.086972,-410.886702,-410.880366,-410.879422,-410.917473,23.663,-1220.675059939,-1227.36367837,-1233.882241862,-1138.736817246 -gdb_4293,OC1=NC(=N)N=CO1,4.26462,2.03656,1.37834,5.8079,56.15,-0.2572,-0.0456,0.2117,797.543,0.074002,-430.750178,-430.744028,-430.743084,-430.780795,22.611,-1147.275959718,-1153.192742079,-1159.118309566,-1071.978644772 -gdb_4294,c1c[nH]c(nc1=O)O,3.90208,2.02219,1.33194,6.2163,58.58,-0.2336,-0.0238,0.2099,827.541,0.086505,-414.731098,-414.724851,-414.723906,-414.76153,23.741,-1283.907259342,-1290.652353583,-1297.170289566,-1202.116481264 -gdb_4295,c1coc(nc1=O)O,4.0344,2.03747,1.35378,3.7288,54.34,-0.2535,-0.0425,0.2111,805.0301,0.073874,-434.59565,-434.589642,-434.588698,-434.625999,22.335,-1211.183358805,-1217.189874953,-1223.11544244,-1136.078061613 -gdb_4296,c1nc(=O)nc(o1)O,4.23219,2.06323,1.38704,4.6263,50.15,-0.2731,-0.0562,0.2169,776.0371,0.061981,-450.653146,-450.647212,-450.646268,-450.68374,21.322,-1098.658444925,-1103.822216486,-1109.154787968,-1030.084261405 -gdb_4297,CC1=CC(=N)OC=C1,3.89096,1.84275,1.26025,3.5506,73.8,-0.2097,-0.0395,0.1702,930.7859,0.119902,-362.704384,-362.697343,-362.696399,-362.735585,26.668,-1552.081388109,-1560.995153454,-1569.292704961,-1451.2808523851 -gdb_4298,CC1=CC(=N)OC=N1,4.11458,1.86264,1.2924,1.6587,69.13,-0.2332,-0.0504,0.1828,898.3822,0.108346,-378.764992,-378.758118,-378.757174,-378.796092,25.551,-1441.509282237,-1449.6386613321,-1457.3432168341,-1347.022742071 -gdb_4299,Cc1cc[nH]c(=O)c1,3.82636,1.83266,1.24872,4.2198,71.72,-0.2128,-0.0309,0.1819,931.7077,0.120942,-362.74464,-362.737679,-362.736734,-362.775778,26.432,-1577.3423904131,-1586.3063564781,-1594.603280476,-1476.5023216221 -gdb_4300,Cc1cc(=O)[nH]cn1,4.04684,1.85166,1.2804,2.4113,67.09,-0.2399,-0.0411,0.1989,898.9725,0.109425,-378.802574,-378.795805,-378.79486,-378.833579,25.218,-1465.092325475,-1473.287593015,-1480.9915210081,-1370.546171954 -gdb_4301,Cc1ccoc(=O)c1,3.91479,1.8477,1.26506,4.8961,67.78,-0.234,-0.0516,0.1824,910.1514,0.107749,-382.60904,-382.602157,-382.601213,-382.64018,25.646,-1504.5231085081,-1512.647467531,-1520.352023033,-1410.421858868 -gdb_4302,Cc1cc(=O)ocn1,4.13764,1.8686,1.29754,3.0838,63.2,-0.261,-0.0629,0.1981,877.772,0.096151,-398.668817,-398.662088,-398.661144,-398.699857,24.578,-1393.4295426571,-1400.761357813,-1407.87291731,-1305.642916084 -gdb_4303,CC1=NC(=N)NC=N1,3.98017,1.9887,1.337,2.3981,67.86,-0.2318,-0.0501,0.1817,873.3873,0.109894,-374.957655,-374.950795,-374.949851,-374.988858,25.285,-1401.531938865,-1409.669475577,-1417.374031079,-1306.74984196 -gdb_4304,CC1=NC(=N)OC=C1,3.85903,1.9741,1.31664,4.8522,69.24,-0.2313,-0.0587,0.1725,886.8412,0.107723,-378.756416,-378.749396,-378.748451,-378.787974,25.832,-1436.127765053,-1444.165527834,-1451.869455827,-1341.928624009 -gdb_4305,CC1=NC(=N)OC=N1,4.07872,1.99477,1.35072,3.1236,64.24,-0.2585,-0.0693,0.1892,855.1624,0.096244,-394.819257,-394.812413,-394.811469,-394.850643,24.707,-1326.956886778,-1334.21591089,-1341.327470387,-1239.027188153 -gdb_4306,Cc1cc[nH]c(=O)n1,3.80393,1.96754,1.30728,5.6691,67.26,-0.2348,-0.0495,0.1853,886.5891,0.108944,-378.798097,-378.791181,-378.790237,-378.82949,25.489,-1462.282967682,-1470.385991399,-1478.090546901,-1367.980287653 -gdb_4307,Cc1nc[nH]c(=O)n1,4.02197,1.98717,1.34099,4.114,62.26,-0.2611,-0.0596,0.2015,854.64,0.097443,-394.858283,-394.851552,-394.850607,-394.889491,24.31,-1351.446053012,-1358.775985641,-1365.886917629,-1263.404657785 -gdb_4308,Cc1ccoc(=O)n1,3.88212,1.98287,1.32322,5.7504,63.34,-0.26,-0.0704,0.1896,866.3268,0.095537,-398.662078,-398.655174,-398.654229,-398.693635,24.865,-1389.200759506,-1396.422760587,-1403.533692575,-1301.738555086 -gdb_4309,Cc1ncoc(=O)n1,4.10071,2.00428,1.35749,3.7839,58.46,-0.2843,-0.0818,0.2026,834.834,0.083999,-414.723944,-414.717204,-414.71626,-414.755315,23.798,-1279.4180599561,-1285.85379226,-1292.372355752,-1198.216512829 -gdb_4310,NC1=CC(=N)OC=C1,3.97787,1.87486,1.27539,4.7307,70.97,-0.1941,-0.0253,0.1688,893.9794,0.109212,-378.758425,-378.751636,-378.750692,-378.789126,26.64,-1437.388430634,-1445.571147994,-1453.275703496,-1342.651514377 -gdb_4311,NC1=CC(=N)OC=N1,4.2302,1.89821,1.31097,3.1504,66.69,-0.2072,-0.0355,0.1717,860.3662,0.097713,-394.823764,-394.817104,-394.81616,-394.854418,25.564,-1329.785069841,-1337.159555609,-1344.271115106,-1241.396034628 -gdb_4312,c1c[nH]c(=O)cc1N,3.90392,1.86763,1.26434,5.0438,68.79,-0.2025,-0.0166,0.1858,894.4181,0.110259,-378.799272,-378.792591,-378.791647,-378.829798,26.417,-1463.020290757,-1471.270779089,-1478.975334591,-1368.173560425 -gdb_4313,c1c(nc[nH]c1=O)N,4.15168,1.89039,1.29962,3.4012,64.45,-0.2171,-0.0258,0.1913,860.3171,0.098849,-394.862572,-394.856049,-394.855105,-394.893049,25.186,-1354.137439113,-1361.597893614,-1368.709453111,-1265.637334807 -gdb_4314,c1coc(=O)cc1N,3.99157,1.88536,1.28125,6.3082,65,-0.2183,-0.0335,0.1849,872.5345,0.097039,-398.665715,-398.659054,-398.65811,-398.696325,25.735,-1391.483009739,-1398.8574955071,-1405.969055004,-1303.426554296 -gdb_4315,c1c(ncoc1=O)N,4.23426,1.91035,1.31669,4.8832,60.77,-0.2316,-0.0423,0.1893,839.1723,0.085375,-414.731149,-414.72449,-414.723546,-414.761903,24.772,-1283.9392623011,-1290.425822834,-1296.944386326,-1202.350542121 -gdb_4316,NC1=NC(=N)OC=C1,3.93756,2.02622,1.33821,5.7651,66.18,-0.217,-0.0372,0.1797,847.7575,0.097315,-394.821424,-394.81461,-394.813666,-394.852382,25.805,-1328.316698781,-1335.594548163,-1342.70610766,-1240.118426304 -gdb_4317,NC1=NC(=N)OC=N1,4.17832,2.04972,1.37513,4.0153,61.44,-0.2344,-0.0466,0.1878,815.3772,0.085843,-410.888423,-410.881663,-410.880719,-410.919513,24.661,-1221.755002928,-1228.177557543,-1234.696121035,-1140.016935606 -gdb_4318,c1c[nH]c(=O)nc1N,3.87398,2.02336,1.32964,6.1149,64.26,-0.2264,-0.029,0.1974,846.9234,0.098554,-394.862747,-394.856099,-394.855155,-394.893393,25.446,-1354.247253188,-1361.629269064,-1368.740828561,-1265.853197903 -gdb_4319,c1[nH]c(=O)nc(n1)N,4.11514,2.04535,1.36627,4.4547,59.37,-0.2492,-0.0376,0.2116,814.1378,0.087036,-410.927708,-410.921057,-410.920113,-410.958658,24.241,-1246.406693993,-1252.897647089,-1259.416210581,-1164.580775411 -gdb_4320,c1coc(=O)nc1N,3.94735,2.04144,1.34556,7.0037,60.37,-0.2482,-0.0444,0.2037,826.7272,0.084898,-414.729823,-414.722901,-414.721956,-414.76131,24.965,-1283.107185367,-1289.428711033,-1295.946647016,-1201.978429284 -gdb_4321,c1nc(nc(=O)o1)N,4.17518,2.06519,1.38174,5.1669,55.77,-0.2698,-0.0552,0.2146,795.1626,0.073931,-430.795971,-430.789503,-430.788559,-430.826698,23.541,-1176.011479355,-1181.728713854,-1187.654281341,-1100.783190399 -gdb_4322,[O-]C1=CC(=[NH2+])NC=C1,3.88552,1.86029,1.26096,6.9905,68.16,-0.2073,-0.0043,0.203,896.7106,0.110101,-378.780318,-378.773503,-378.772559,-378.811015,26.525,-1451.1264851711,-1459.292887297,-1466.997442799,-1356.387058878 -gdb_4323,OC1=CC(=N)NC=N1,4.13508,1.89486,1.29942,4.2799,65.51,-0.2073,-0.0318,0.1755,860.9725,0.098778,-394.831595,-394.825285,-394.824341,-394.861942,24.584,-1334.69909282,-1342.293206738,-1349.404766235,-1246.1174123441 -gdb_4324,OC1=CC(=N)OC=C1,3.9931,1.88201,1.27913,4.9388,66.08,-0.206,-0.0364,0.1696,872.9604,0.096656,-398.632763,-398.626189,-398.625245,-398.663387,25.356,-1370.805333171,-1378.2344122221,-1385.345971719,-1282.757662854 -gdb_4325,OC1=CC(=N)OC=N1,4.26002,1.90746,1.31753,3.1533,61.66,-0.2249,-0.0494,0.1755,838.6952,0.085659,-414.701504,-414.695267,-414.694323,-414.731915,23.728,-1265.336757996,-1272.0881273271,-1278.606690819,-1183.532802229 -gdb_4326,c1c[nH]c(=O)cc1O,3.92885,1.87377,1.26869,3.1476,63.85,-0.2144,-0.0261,0.1883,872.4547,0.098092,-398.676638,-398.670326,-398.669382,-398.706964,24.743,-1398.3372905461,-1405.930776955,-1413.042336452,-1310.102622547 -gdb_4327,c1c(=O)[nH]cnc1O,4.19008,1.89842,1.30649,3.922,59.66,-0.2346,-0.0396,0.195,838.593,0.0869,-414.741254,-414.73518,-414.734236,-414.771472,23.252,-1290.2802407461,-1297.133894044,-1303.652457536,-1208.3551757421 -gdb_4328,c1c(ncoc1=O)O,4.26469,1.91886,1.32341,3.8272,56.02,-0.2532,-0.0591,0.1941,818.0404,0.073577,-434.607643,-434.601583,-434.600639,-434.63795,22.661,-1218.7090742421,-1224.682959922,-1230.608527409,-1143.577421672 -gdb_4329,OC1=NC(=N)NC=N1,4.14742,2.03925,1.36707,3.991,59.97,-0.2329,-0.0469,0.186,813.9839,0.087816,-410.899208,-410.89314,-410.892196,-410.929509,22.988,-1228.522687493,-1235.379478336,-1241.898041828,-1146.28951557 -gdb_4330,OC1=NC(=N)OC=C1,3.95631,2.0406,1.34623,3.7566,61.1,-0.2335,-0.0517,0.1818,825.5774,0.085662,-414.701113,-414.694907,-414.693962,-414.731651,23.54,-1265.091401977,-1271.862224087,-1278.38016007,-1183.367139853 -gdb_4331,OC1=NC(=N)OC=N1,4.23359,2.04838,1.38046,4.7643,56.5,-0.2563,-0.0654,0.1909,796.2975,0.07408,-430.760003,-430.753921,-430.752977,-430.790489,22.515,-1153.441235643,-1159.400688616,-1165.326256103,-1078.061717018 -gdb_4332,c1c[nH]c(=O)nc1O,3.8973,2.03476,1.33682,4.5127,59.39,-0.2396,-0.043,0.1967,825.1048,0.086901,-414.743421,-414.737356,-414.736412,-414.773689,23.199,-1291.640052749,-1298.499353628,-1305.01791712,-1209.746363195 -gdb_4333,c1[nH]c(=O)nc(n1)O,4.11396,2.06274,1.37388,3.0562,54.46,-0.2708,-0.0559,0.2149,793.4682,0.075559,-430.80226,-430.796394,-430.795449,-430.832457,21.818,-1179.957883456,-1186.052878373,-1191.977818351,-1104.39701473 -gdb_4334,c1coc(=O)nc1O,3.97439,2.05279,1.35363,4.5691,55.58,-0.2647,-0.062,0.2027,805.0408,0.073577,-434.607739,-434.601707,-434.600763,-434.638136,22.484,-1218.769315106,-1224.760771038,-1230.686338525,-1143.694138346 -gdb_4335,c1nc(nc(=O)o1)O,4.1861,2.08249,1.39067,2.4911,50.84,-0.2953,-0.0756,0.2197,774.2143,0.062156,-450.668179,-450.6623,-450.661356,-450.698519,21.293,-1108.0917877221,-1113.290072278,-1118.62264376,-1039.358216916 -gdb_4336,Cc1cccc(c1)C,3.58374,1.7601,1.19792,0.2951,82.66,-0.2298,0.0072,0.2371,1026.6316,0.154648,-310.752381,-310.744258,-310.743314,-310.786957,29.394,-1867.137341775,-1878.0390556321,-1888.115595154,-1748.962336859 -gdb_4337,Cc1cc(cnc1)C,3.69222,1.78347,1.22077,2.5058,78.27,-0.2434,-0.0195,0.2239,997.3598,0.143296,-326.800711,-326.792826,-326.791882,-326.833947,28.254,-1748.860680401,-1759.0225611471,-1768.506104664,-1636.2221873921 -gdb_4338,Cc1ccnc(c1)C,3.80438,1.76944,1.22604,2.187,78.29,-0.2446,-0.0153,0.2293,994.1025,0.143085,-326.803951,-326.796023,-326.795079,-326.837712,28.328,-1750.893809561,-1761.0287074201,-1770.512250937,-1638.5847587771 -gdb_4339,Cc1cc(ncn1)C,4.04059,1.78426,1.25687,2.4264,73.66,-0.2443,-0.0311,0.2132,961.1423,0.131409,-342.858741,-342.85097,-342.850026,-342.891926,27.371,-1636.6708563271,-1646.0150928461,-1654.905640358,-1530.3777343261 -gdb_4340,Cc1cccc(n1)C,3.51111,1.90882,1.25571,1.3584,78.51,-0.2413,-0.0173,0.224,976.536,0.142921,-326.805628,-326.797683,-326.796739,-326.83941,28.444,-1751.9461421541,-1762.0703723601,-1771.553915877,-1639.650269059 -gdb_4341,Cc1cccc(c1)N,3.64637,1.79104,1.21152,1.4831,80.02,-0.1965,0.0109,0.2074,989.8154,0.144109,-326.803152,-326.795503,-326.794559,-326.835564,29.243,-1750.3924298701,-1760.7024027401,-1770.185946257,-1637.236869445 -gdb_4342,Cc1cccc(c1)O,3.67322,1.79568,1.21517,1.5168,75.02,-0.2157,0.0023,0.2179,967.309,0.131796,-346.681578,-346.674252,-346.673308,-346.713486,27.899,-1686.3745891991,-1695.9986947321,-1704.889242244,-1579.640328371 -gdb_4343,Cc1cccc(n1)O,3.61083,1.95939,1.28019,1.1045,71.12,-0.2279,-0.0178,0.2101,916.0034,0.120727,-362.745829,-362.738874,-362.73793,-362.777138,26.364,-1578.0884986141,-1587.0562297331,-1595.35378124,-1477.3557338621 -gdb_4344,Cc1ccnc(n1)N,3.81693,1.96229,1.30714,0.8568,71.33,-0.2222,-0.0232,0.199,905.5643,0.121069,-358.922593,-358.915277,-358.914333,-358.954552,27.156,-1528.134389651,-1536.874962512,-1545.172514019,-1427.449315583 -gdb_4345,Cc1ccnc(c1)O,3.93364,1.81201,1.25014,1.5092,70.79,-0.2306,-0.0147,0.2159,932.8135,0.120752,-362.744169,-362.737136,-362.736192,-362.775979,26.321,-1577.046833674,-1585.9656190911,-1594.263170598,-1476.6284509311 -gdb_4346,Cc1ccnc(n1)O,3.88501,1.95966,1.31314,2.2668,66.28,-0.2515,-0.0364,0.2151,885.167,0.109186,-378.800093,-378.793245,-378.792301,-378.83168,25.171,-1463.535475646,-1471.6811699751,-1479.385725477,-1369.354532363 -gdb_4347,Cc1cncc(n1)C,3.61887,1.92683,1.2772,0.7892,74.63,-0.2389,-0.0432,0.1957,949.4839,0.131177,-342.850759,-342.842997,-342.842053,-342.88381,27.475,-1631.662079489,-1641.0119635891,-1649.902511101,-1525.284871282 -gdb_4348,Cc1cc(cnc1)N,3.76332,1.81408,1.23479,3.1694,75.95,-0.2092,-0.0124,0.1968,960.766,0.132653,-342.850952,-342.843504,-342.84256,-342.882762,28.114,-1631.783188726,-1641.330110652,-1650.220658164,-1524.62724185 -gdb_4349,Cc1cncc(n1)N,3.69162,1.96989,1.29587,1.965,72.54,-0.2188,-0.0322,0.1866,911.6772,0.120805,-358.908156,-358.900909,-358.899965,-358.939632,27.229,-1519.075042218,-1527.8589132001,-1536.156464707,-1418.086881303 -gdb_4350,Cc1cc(cnc1)O,3.79192,1.8179,1.23823,3.5684,71.06,-0.2288,-0.0201,0.2087,938.782,0.120285,-362.727997,-362.720853,-362.719909,-362.759526,26.775,-1566.898758126,-1575.747890044,-1584.045441551,-1466.304045354 -gdb_4351,Cc1cncc(n1)O,3.71396,1.98148,1.30251,1.9038,67.54,-0.241,-0.0431,0.1979,889.292,0.108809,-378.78905,-378.782215,-378.781271,-378.82024,25.442,-1456.605893759,-1464.7597457051,-1472.464301207,-1362.175829403 -gdb_4352,Cc1ccnc(n1)C,3.73477,1.91344,1.28526,1.7927,73.74,-0.2403,-0.0311,0.2092,945.1175,0.131181,-342.859275,-342.851466,-342.850521,-342.892758,27.465,-1637.005946133,-1646.3263373101,-1655.216257313,-1530.899821814 -gdb_4353,Cc1ncnc(n1)C,3.9728,1.92288,1.31674,0.6644,68.76,-0.2596,-0.0411,0.2185,913.8263,0.119397,-358.915907,-358.908101,-358.907157,-358.950535,26.507,-1523.938864477,-1532.371957928,-1540.669509435,-1424.92861193 -gdb_4354,Cc1nccc(n1)N,3.79223,1.96544,1.30571,3.132,71.21,-0.2321,-0.0153,0.2168,905.9927,0.120918,-358.920358,-358.913004,-358.91206,-358.952538,27.235,-1526.731907036,-1535.448634555,-1543.746186062,-1426.185512457 -gdb_4355,Cc1cc(ccn1)O,3.90327,1.8076,1.24494,2.4831,70.72,-0.245,-0.0035,0.2415,934.3081,0.120366,-362.734746,-362.727638,-362.726693,-362.766425,26.666,-1571.133816367,-1580.0055386091,-1588.302462607,-1470.633229945 -gdb_4356,Cc1nccc(n1)O,3.81744,1.97575,1.31247,0.958,66.32,-0.2525,-0.0277,0.2248,883.7117,0.109035,-378.801034,-378.794148,-378.793204,-378.832764,25.282,-1464.1259616151,-1472.2478106021,-1479.952366104,-1370.034752119 -gdb_4357,Cc1cc(ncn1)N,4.12567,1.82578,1.27634,3.377,71.15,-0.2332,-0.0123,0.2209,921.5252,0.121177,-358.919727,-358.912468,-358.911523,-358.951222,27.143,-1526.335948857,-1535.112289731,-1543.409213729,-1425.359710613 -gdb_4358,Cc1ncnc(n1)N,4.05748,1.97874,1.34114,2.2126,66.22,-0.2494,-0.0269,0.2225,873.0584,0.109155,-374.983398,-374.975892,-374.974948,-375.015801,26.39,-1417.685903052,-1425.41806895,-1433.122624452,-1323.656816947 -gdb_4359,Cc1cc(ncn1)O,4.17317,1.83212,1.28323,1.1739,66.24,-0.2563,-0.0246,0.2317,899.3134,0.109262,-378.800302,-378.793489,-378.792545,-378.831578,25.189,-1463.666625027,-1471.834282171,-1479.538837673,-1369.290526445 -gdb_4360,Cc1ncnc(n1)O,4.05907,1.99375,1.34812,2.0282,61.26,-0.2722,-0.0436,0.2286,852.0217,0.097567,-394.858142,-394.851372,-394.850428,-394.890202,24.083,-1351.357574243,-1358.6630340211,-1365.774593518,-1263.850816684 -gdb_4361,c1cc(cc(c1)N)N,3.71545,1.82096,1.22498,1.1655,77.1,-0.1856,0.0209,0.2065,953.5209,0.133618,-342.854042,-342.846856,-342.845912,-342.884791,29.06,-1633.722191536,-1643.43352082,-1652.324068332,-1525.900457611 -gdb_4362,c1c(cncc1N)N,3.83642,1.84553,1.24897,3.803,73.36,-0.1955,-0.0018,0.1937,924.4685,0.121973,-358.901236,-358.894179,-358.893235,-358.931929,28,-1514.732679938,-1523.63577763,-1531.933329137,-1413.253179476 -gdb_4363,c1c(ncnc1N)N,4.22297,1.86398,1.29502,3.4247,68.32,-0.2226,0.0029,0.2255,883.1978,0.110928,-374.979651,-374.972839,-374.971895,-375.010171,26.799,-1415.334626829,-1423.502283973,-1431.206839475,-1320.123941277 -gdb_4364,c1cnc(cc1N)O,4.00567,1.84919,1.26621,2.808,67.96,-0.2225,0.0013,0.2238,895.13,0.1103,-378.798322,-378.791746,-378.790802,-378.828682,26.199,-1462.424157207,-1470.740533984,-1478.445089486,-1367.473260381 -gdb_4365,c1cc(cc(c1)O)N,3.74612,1.82488,1.22853,2.5899,72.22,-0.1957,0.0144,0.2102,931.1849,0.121199,-362.732392,-362.725475,-362.724531,-362.762976,27.797,-1569.656660181,-1578.6482366421,-1586.945788149,-1468.468951404 -gdb_4366,c1cc(nc(c1)O)N,3.68126,2.00239,1.29815,2.1884,68.54,-0.2028,-0.0027,0.2001,878.8866,0.110275,-378.803059,-378.796514,-378.795569,-378.833388,26.177,-1465.3966673401,-1473.7324968961,-1481.436424889,-1370.426317735 -gdb_4367,c1c(nc(cn1)N)N,3.76073,2.01589,1.31479,2.0057,70.14,-0.1997,-0.0184,0.1813,874.2788,0.110356,-374.965344,-374.95852,-374.957576,-374.995855,26.987,-1406.356855566,-1414.516982602,-1422.221538104,-1311.140522433 -gdb_4368,c1c(cncc1O)N,3.86365,1.84999,1.25242,4.3372,68.52,-0.2068,-0.0093,0.1975,902.5925,0.109579,-378.778292,-378.771515,-378.770571,-378.80882,26.68,-1449.855151937,-1458.045399405,-1465.749954907,-1355.009676623 -gdb_4369,c1c(nc(cn1)O)N,3.7829,2.02866,1.3216,3.2469,65.22,-0.2141,-0.0285,0.1855,851.9335,0.098285,-394.846097,-394.839643,-394.838699,-394.876398,25.301,-1343.799228338,-1351.3029809601,-1358.414540457,-1255.188682448 -gdb_4370,c1nc(nc(n1)N)N,4.14753,2.0335,1.36517,2.235,63.4,-0.2367,-0.0088,0.2279,833.5178,0.099262,-391.049543,-391.042612,-391.041668,-391.080314,26.005,-1310.588314513,-1317.792117833,-1324.90367733,-1221.912507687 -gdb_4371,c1cnc(nc1N)O,3.96314,2.00907,1.33388,3.0127,63.59,-0.229,-0.0137,0.2153,846.5854,0.098916,-394.862027,-394.855607,-394.854662,-394.892336,24.995,-1353.795446708,-1361.320534636,-1368.431466624,-1265.18992089 -gdb_4372,c1cnc(cc1O)N,3.98789,1.84429,1.26233,2.8964,68.06,-0.2119,0.0018,0.2137,896.468,0.109993,-378.792238,-378.785593,-378.784648,-378.822652,26.408,-1458.606392451,-1466.879471107,-1474.5833991,-1363.689381111 -gdb_4373,c1cnc(nc1O)N,3.91717,2.02177,1.33419,1.4989,63.74,-0.2232,-0.0136,0.2096,845.1216,0.098887,-394.864229,-394.857817,-394.856873,-394.894525,25.017,-1355.177221526,-1362.707329526,-1369.818889023,-1266.563538091 -gdb_4374,c1c(ncnc1O)N,4.26969,1.87329,1.30273,2.1384,63.54,-0.2344,-0.0076,0.2268,860.4022,0.098893,-394.861157,-394.854718,-394.853774,-394.89148,25.046,-1353.249513878,-1360.762679135,-1367.874238632,-1264.652773186 -gdb_4375,c1nc(nc(n1)O)N,4.21691,2.03393,1.37212,1.3867,58.64,-0.2528,-0.0229,0.2299,813.0326,0.087171,-410.926454,-410.919802,-410.918858,-410.957679,24.015,-1245.619797707,-1252.110123294,-1258.628686786,-1163.9664441 -gdb_4376,c1cc(cc(c1)O)O,3.77747,1.82793,1.23184,2.2764,67.38,-0.2102,0.0075,0.2176,909.1037,0.108801,-382.61021,-382.603564,-382.60262,-382.640636,26.49,-1505.2572940381,-1513.530372694,-1521.234928196,-1410.708002972 -gdb_4377,c1c(cncc1O)O,3.89359,1.85322,1.2556,4.5157,63.76,-0.2218,-0.017,0.2049,880.9753,0.097148,-398.654682,-398.648168,-398.647224,-398.68506,25.382,-1384.559702942,-1392.0264325331,-1399.13799203,-1296.3576654111 -gdb_4378,c1c(ncnc1O)O,4.31714,1.88156,1.31043,0.2116,58.75,-0.2583,-0.0205,0.2378,838.1371,0.08701,-414.741166,-414.735196,-414.734251,-414.771222,23.05,-1290.2250199541,-1297.143934188,-1303.661870171,-1208.198298492 -gdb_4379,c1cc(nc(c1)O)O,3.7085,2.01237,1.3045,0.4018,63.59,-0.2198,-0.0126,0.2072,856.5485,0.098209,-398.68442,-398.678245,-398.6773,-398.714545,24.477,-1403.2205655841,-1410.9000207261,-1418.010952714,-1314.859768276 -gdb_4380,c1c(nc(cn1)O)O,3.80777,2.03892,1.32789,2.6595,60.3,-0.2324,-0.0396,0.1928,830.1282,0.086207,-414.725756,-414.719684,-414.71874,-414.755847,23.565,-1280.555106264,-1287.41001458,-1293.928578072,-1198.5503476171 -gdb_4381,c1cnc(nc1O)O,3.92085,2.03874,1.3413,2.4027,58.71,-0.2486,-0.0273,0.2213,823.7481,0.086941,-414.740464,-414.734501,-414.733557,-414.770508,23.067,-1289.784508636,-1296.707815433,-1303.226378925,-1207.750257066 -gdb_4382,c1nc(nc(n1)O)O,4.15023,2.06758,1.38006,2.7202,53.79,-0.281,-0.0412,0.2398,791.4893,0.075665,-430.799201,-430.793428,-430.792483,-430.829182,21.71,-1178.038333425,-1184.191686679,-1190.116626657,-1102.341922755 -gdb_4383,CC1=CC=CC(=N)O1,3.57049,2.02543,1.30276,3.5777,74.36,-0.2077,-0.0417,0.166,906.9683,0.119898,-362.707996,-362.700976,-362.700032,-362.739156,26.633,-1554.347950617,-1563.2748936511,-1571.572445158,-1453.5216870241 -gdb_4384,Cc1cccc(=O)[nH]1,3.62614,1.93507,1.27173,4.4436,72.35,-0.2108,-0.034,0.1768,918.3309,0.121013,-362.746621,-362.739691,-362.738747,-362.777708,26.341,-1578.5854857421,-1587.5689045861,-1595.866456093,-1477.7134139921 -gdb_4385,Cc1cccc(=O)o1,3.61574,2.02122,1.30697,4.5242,68.8,-0.2303,-0.0537,0.1766,888.3413,0.107709,-382.612683,-382.605818,-382.604874,-382.643764,25.633,-1506.8091237951,-1514.9447779801,-1522.649333482,-1412.670851124 -gdb_4386,CC1=CC=NC(=N)O1,3.79073,2.03982,1.33716,4.4792,69.53,-0.2281,-0.0624,0.1657,875.7062,0.108157,-378.75948,-378.752514,-378.75157,-378.791003,25.522,-1438.050452629,-1446.1221008961,-1453.826656398,-1343.82934877 -gdb_4387,Cc1ccnc(=O)[nH]1,3.82535,1.95156,1.30277,6.3928,67.53,-0.2336,-0.0533,0.1802,887.4296,0.109187,-378.797983,-378.791124,-378.79018,-378.829245,25.285,-1462.211431656,-1470.3502233861,-1478.054778888,-1367.826547948 -gdb_4388,Cc1ccnc(=O)o1,3.81554,2.03206,1.33688,5.9386,64.09,-0.2565,-0.0733,0.1832,859.0955,0.095683,-398.663579,-398.656725,-398.655781,-398.69498,24.735,-1390.1426505151,-1397.396027046,-1404.507586543,-1302.582554691 -gdb_4389,CC1=CN=CC(=N)O1,3.66874,2.05727,1.32898,1.9357,70.6,-0.2258,-0.0669,0.1589,879.3165,0.108043,-378.74764,-378.740728,-378.739783,-378.778839,25.633,-1430.620746069,-1438.726279822,-1446.430207815,-1336.196329294 -gdb_4390,Cc1cncc(=O)[nH]1,3.72437,1.95997,1.29453,4.5409,68.8,-0.2259,-0.0564,0.1696,891.1494,0.109109,-378.788208,-378.781404,-378.78046,-378.819209,25.406,-1456.077531181,-1464.2508359061,-1471.955391408,-1361.528867624 -gdb_4391,Cc1cncc(=O)o1,3.70029,2.05157,1.33071,3.5539,65.2,-0.2475,-0.0785,0.169,861.3318,0.095786,-398.65257,-398.645822,-398.644878,-398.683605,24.702,-1383.2344039341,-1390.5542964191,-1397.665855916,-1295.444639816 -gdb_4392,CC1=NC=CC(=N)O1,3.75295,2.04379,1.33413,2.0261,68.95,-0.233,-0.0517,0.1813,875.8716,0.108215,-378.768194,-378.761256,-378.760312,-378.799439,25.623,-1443.518566055,-1451.6077845741,-1459.312340076,-1349.123014694 -gdb_4393,Cc1[nH]c(=O)ccn1,3.82378,1.95113,1.3024,2.903,67.05,-0.2393,-0.0436,0.1957,886.7301,0.10937,-378.80446,-378.797624,-378.79668,-378.835686,25.237,-1466.275807449,-1474.429031886,-1482.133587388,-1371.868333417 -gdb_4394,Cc1nccc(=O)o1,3.80502,2.03872,1.33845,2.6193,63.47,-0.2595,-0.0644,0.1951,857.3515,0.095999,-398.671855,-398.66506,-398.664115,-398.703045,24.647,-1395.335914999,-1402.626314561,-1409.737246549,-1307.643414776 -gdb_4395,CC1=NC=NC(=N)N1,4.0096,1.97392,1.33373,3.3353,67.61,-0.2314,-0.0535,0.1779,874.2036,0.109913,-374.958329,-374.951364,-374.95042,-374.990005,25.223,-1401.954879931,-1410.026528198,-1417.7310837,-1307.469594783 -gdb_4396,CC1=NC=NC(=N)O1,3.98662,2.06377,1.37136,2.5544,63.81,-0.2565,-0.0727,0.1839,844.4523,0.096582,-394.822731,-394.815855,-394.814911,-394.854306,24.47,-1329.136853044,-1336.375796868,-1343.487356365,-1241.32575362 -gdb_4397,Cc1[nH]c(=O)ncn1,4.03682,1.97167,1.3357,5.1295,62.01,-0.2644,-0.0631,0.2012,855.8893,0.097557,-394.858933,-394.852141,-394.851197,-394.890448,24.213,-1351.853933862,-1359.1455884421,-1366.257147939,-1264.005183898 -gdb_4398,Cc1ncnc(=O)o1,4.01835,2.0544,1.37093,4.1879,58.54,-0.2875,-0.0845,0.203,828.0192,0.084058,-414.725565,-414.718778,-414.717834,-414.757099,23.722,-1280.435252045,-1286.841491426,-1293.360054918,-1199.335988885 -gdb_4399,NC1=CC=CC(=N)O1,3.6306,2.07212,1.32044,4.6664,72.29,-0.189,-0.0253,0.1637,871.2372,0.108979,-378.762269,-378.75545,-378.754506,-378.793013,26.665,-1439.80057523,-1447.96446732,-1455.669022822,-1345.09064186 -gdb_4400,c1cc([nH]c(=O)c1)N,3.69947,1.96797,1.28636,5.4369,69.66,-0.1962,-0.0199,0.1763,883.6522,0.110093,-378.797737,-378.791025,-378.790081,-378.828331,26.328,-1462.057064442,-1470.288099995,-1477.992655497,-1367.253004722 -gdb_4401,c1cc(oc(=O)c1)N,3.68695,2.06143,1.32307,5.2785,66.87,-0.2055,-0.0358,0.1697,853.2152,0.096748,-398.669423,-398.66274,-398.661796,-398.700053,25.797,-1393.809813111,-1401.170493681,-1408.282053178,-1305.7659078481 -gdb_4402,NC1=CC=NC(=N)O1,3.85757,2.09468,1.35803,5.5615,67.38,-0.2093,-0.0388,0.1705,838.3976,0.097308,-394.81954,-394.812733,-394.811789,-394.850552,25.679,-1327.134471825,-1334.41671377,-1341.528273267,-1238.970084834 -gdb_4403,c1cnc(=O)[nH]c1N,3.91048,1.98853,1.31925,7.6746,64.84,-0.2189,-0.033,0.1858,851.6643,0.098319,-394.852842,-394.846222,-394.845278,-394.883467,25.395,-1348.031776543,-1355.431362671,-1362.542922168,-1259.624543569 -gdb_4404,c1cnc(=O)oc1N,3.8961,2.06804,1.35111,7.2508,61.96,-0.2309,-0.0483,0.1826,824.6886,0.084475,-414.725922,-414.718996,-414.718051,-414.757104,25.267,-1280.659272758,-1286.978288388,-1293.496224371,-1199.33912643 -gdb_4405,NC1=CN=CC(=N)O1,3.71692,2.10365,1.34465,4.8451,69.03,-0.2039,-0.0493,0.1546,844.1692,0.097013,-394.804084,-394.797368,-394.796424,-394.834823,25.707,-1317.435692721,-1324.775037985,-1331.886597482,-1229.099995773 -gdb_4406,c1c([nH]c(=O)cn1)N,3.7962,1.99676,1.31037,5.7156,66.55,-0.2095,-0.0439,0.1656,856.254,0.098145,-394.838866,-394.832277,-394.831333,-394.869409,25.365,-1339.261710759,-1346.680749666,-1353.792309163,-1250.803022047 -gdb_4407,c1c(oc(=O)cn1)N,3.77147,2.09749,1.34871,5.0101,63.97,-0.2187,-0.0617,0.157,825.6606,0.0847,-414.708686,-414.702104,-414.70116,-414.73929,24.898,-1269.843527634,-1276.37840636,-1282.896969852,-1188.160681104 -gdb_4408,NC1=NC=CC(=N)O1,3.84252,2.09431,1.35609,3.5932,66.47,-0.2136,-0.0313,0.1823,838.3941,0.09765,-394.829842,-394.823152,-394.822207,-394.860545,25.519,-1333.599069543,-1340.954730041,-1348.065662029,-1245.240782271 -gdb_4409,c1cnc([nH]c1=O)N,3.92762,1.98751,1.32097,4.1555,64.29,-0.2228,-0.0267,0.1962,850.3717,0.098847,-394.86277,-394.856282,-394.855338,-394.893227,25.039,-1354.261685895,-1361.7441032111,-1368.855662708,-1265.749031409 -gdb_4410,c1cnc(oc1=O)N,3.90647,2.08377,1.3591,3.7414,61.07,-0.2321,-0.0429,0.1892,820.2504,0.08525,-414.735888,-414.72918,-414.728235,-414.766747,24.728,-1286.913027452,-1293.368840044,-1299.886776027,-1205.390195717 -gdb_4411,NC1=NC=NC(=N)O1,4.08546,2.12209,1.39664,4.0922,61.33,-0.2382,-0.0452,0.193,805.6176,0.086069,-410.889922,-410.883181,-410.882237,-410.921079,24.366,-1222.695638919,-1229.130116205,-1235.648679697,-1140.9996147 -gdb_4412,c1nc([nH]c(=O)n1)N,4.15302,2.01344,1.35655,6.658,59.32,-0.2506,-0.0389,0.2117,818.4116,0.086949,-410.920972,-410.91446,-410.913516,-410.951614,24.215,-1242.179793369,-1248.757970216,-1255.276533708,-1160.160602015 -gdb_4413,c1nc(oc(=O)n1)N,4.12763,2.10024,1.39197,5.7828,56.11,-0.2653,-0.0577,0.2076,790.9731,0.073619,-430.794203,-430.787629,-430.786685,-430.825104,23.632,-1174.902043443,-1180.552761988,-1186.478329475,-1099.782941053 -gdb_4414,OC1=CC=CC(=N)O1,3.65711,2.07784,1.32502,2.4483,66.98,-0.2028,-0.0353,0.1675,850.418,0.096678,-398.640469,-398.633963,-398.633018,-398.67103,25.177,-1375.6409175251,-1383.112667188,-1390.223599176,-1287.5537141411 -gdb_4415,c1cc([nH]c(=O)c1)O,3.72368,1.98142,1.29326,5.2097,64.49,-0.2076,-0.0256,0.182,861.4221,0.097751,-398.676693,-398.670299,-398.669355,-398.707079,24.944,-1398.3718035411,-1405.913834212,-1413.025393709,-1310.1747860821 -gdb_4416,c1cc(oc(=O)c1)O,3.71457,2.06516,1.32726,3.0826,61.64,-0.2223,-0.0481,0.1742,832.8449,0.084628,-418.547386,-418.541089,-418.540145,-418.577799,24.073,-1329.5014357731,-1336.2157820731,-1342.734345565,-1248.0589251901 -gdb_4417,OC1=CC=NC(=N)O1,3.8819,2.10083,1.36313,3.0659,62.28,-0.2261,-0.0534,0.1727,818.0857,0.085329,-414.696069,-414.689769,-414.688824,-414.726735,23.719,-1261.9262465811,-1268.6380828451,-1275.156018828,-1180.282305609 -gdb_4418,c1cnc(=O)oc1O,3.9248,2.06437,1.35282,4.5991,57.19,-0.2507,-0.0655,0.1852,806.1477,0.072646,-434.60183,-434.595533,-434.594589,-434.632442,23.235,-1215.0613644251,-1220.8865304721,-1226.812097959,-1140.1211021 -gdb_4419,OC1=CN=CC(=N)N1,3.78204,2.01841,1.31605,3.0597,66.92,-0.1999,-0.0412,0.1587,852.7141,0.098025,-394.814053,-394.80759,-394.806646,-394.844522,25.079,-1323.691329942,-1331.189434983,-1338.30099448,-1235.186205564 -gdb_4420,OC1=CN=CC(=N)O1,3.74171,2.11011,1.34922,3.2575,63.57,-0.2193,-0.06,0.1593,823.6715,0.084652,-414.680883,-414.674458,-414.673514,-414.711457,24.27,-1252.396894907,-1259.0302925461,-1265.548856038,-1170.695223107 -gdb_4421,c1c(oc(=O)cn1)O,3.79611,2.10239,1.35304,2.6672,58.59,-0.2374,-0.075,0.1625,805.6569,0.072551,-434.584985,-434.578796,-434.577852,-434.615363,23.168,-1204.4909753201,-1210.383912339,-1216.309479826,-1129.403875889 -gdb_4422,OC1=NC=CC(=N)N1,3.92046,2.01168,1.32949,1.7429,64.83,-0.2128,-0.0263,0.1865,846.3707,0.099205,-394.841304,-394.83508,-394.834136,-394.8716,24.226,-1340.791577701,-1348.4396573931,-1355.55121689,-1252.177894266 -gdb_4423,OC1=NC=CC(=N)O1,3.90408,2.09504,1.3634,2.4227,61.38,-0.2308,-0.044,0.1868,818.2583,0.085896,-414.706337,-414.700173,-414.699229,-414.736709,23.408,-1268.3695089931,-1275.1666864811,-1281.685249973,-1186.5410803751 -gdb_4424,c1cnc(oc1=O)O,3.97092,2.08146,1.36563,3.6725,56.03,-0.2546,-0.0585,0.196,800.892,0.073679,-434.610401,-434.60438,-434.603436,-434.640687,22.453,-1220.4397440641,-1226.438102595,-1232.363670082,-1145.294913805 -gdb_4425,OC1=NC=NC(=N)N1,4.15642,2.03038,1.36405,3.2243,60.05,-0.2345,-0.0423,0.1922,814.8301,0.087606,-410.900176,-410.894074,-410.89313,-410.930527,23.053,-1229.130116205,-1235.965571742,-1242.484135234,-1146.928319732 -gdb_4426,OC1=NC=NC(=N)O1,4.1522,2.11893,1.40297,3.3327,56.49,-0.2575,-0.0628,0.1946,786.7154,0.074431,-430.762817,-430.756789,-430.755845,-430.793321,22.121,-1155.207045969,-1161.200384428,-1167.125951915,-1079.838822506 -gdb_4427,OC1=NC=NC(=O)O1,4.31151,1.64045,1.18832,3.308,53.26,-0.2816,-0.0809,0.2007,883.6845,0.060514,-450.668952,-450.661901,-450.660957,-450.70164,23.542,-1108.576852179,-1113.039696187,-1118.372267669,-1041.316672505 -gdb_4428,Cc1c([nH]c(=O)[nH]1)C,3.45482,1.7992,1.20076,4.2163,68.63,-0.1832,0.0473,0.2305,980.0706,0.130893,-379.998997,-379.990711,-379.989767,-380.031366,30.098,-1588.006905868,-1597.027347743,-1605.917895255,-1480.945712851 -gdb_4429,CC1=C(C)OC(=N)N1,3.4162,1.86183,1.22342,3.8575,70.21,-0.1827,0.0392,0.2219,973.5649,0.129958,-379.964412,-379.95602,-379.955076,-379.997196,30.13,-1566.304507103,-1575.2584330241,-1584.148980536,-1459.503730321 -gdb_4430,CC1=C(C)OC(=N)O1,3.38926,1.93384,1.25046,4.3565,65.87,-0.2097,0.027,0.2367,945.7439,0.118015,-399.837637,-399.829883,-399.828939,-399.869566,28.208,-1499.022992123,-1507.488716042,-1515.786267549,-1398.4232592791 -gdb_4431,Cc1c(oc(=O)[nH]1)C,3.44007,1.86453,1.22764,5.1495,64.65,-0.2052,0.0328,0.238,952.2815,0.11849,-399.873418,-399.865485,-399.86454,-399.905521,28.587,-1521.4758916521,-1529.82929146,-1538.126215458,-1420.985345374 -gdb_4432,Cc1c(oc(=O)o1)C,3.41118,1.93769,1.25505,5.2013,60.67,-0.231,0.0198,0.2508,925.157,0.106176,-419.746827,-419.739287,-419.738343,-419.778632,26.965,-1454.3098383281,-1462.021296429,-1469.725851931,-1360.369858501 -gdb_4433,Cc1c([nH]c(=O)[nH]1)N,3.52735,1.81309,1.21187,4.9204,64.81,-0.1762,0.0529,0.2291,950.1321,0.119893,-396.041859,-396.033672,-396.032728,-396.074053,29.861,-1466.299025282,-1474.4924102951,-1482.789961802,-1365.505392157 -gdb_4434,Cc1c([nH]c(=O)o1)N,3.49496,1.88602,1.23933,5.6601,61.02,-0.1962,0.0411,0.2373,922.112,0.107639,-415.916309,-415.908557,-415.907613,-415.948135,28.233,-1399.786208827,-1407.364007511,-1415.0685630131,-1305.499216523 -gdb_4435,CC1=C(N)OC(=N)N1,3.53263,1.86012,1.23598,3.087,66.24,-0.1841,0.0387,0.2228,944.0152,0.119235,-396.010767,-396.002648,-396.001704,-396.043053,29.684,-1446.788515454,-1455.024571079,-1463.322122586,-1346.052613157 -gdb_4436,CC1=C(N)OC(=N)O1,3.49553,1.93406,1.26341,4.1106,62.02,-0.2114,0.0259,0.2372,916.3842,0.107142,-415.883331,-415.875765,-415.87482,-415.914991,27.845,-1379.092217025,-1386.786732383,-1394.490660376,-1284.701058227 -gdb_4437,Cc1c(oc(=O)[nH]1)N,3.56082,1.86233,1.24038,4.1842,60.71,-0.2073,0.032,0.2393,922.6962,0.107663,-415.919852,-415.912126,-415.911182,-415.951648,28.18,-1402.009473214,-1409.603587132,-1417.308142634,-1307.70365564 -gdb_4438,Cc1c(oc(=O)o1)N,3.52234,1.93658,1.26798,4.6292,56.85,-0.2336,0.0184,0.252,895.8657,0.095263,-435.792697,-435.785333,-435.784389,-435.824246,26.628,-1334.489504814,-1341.422224246,-1348.533783743,-1246.76625665 -gdb_4439,CC1=C(O)NC(=N)O1,3.52008,1.88481,1.24207,3.0933,62.47,-0.189,0.039,0.2279,921.4255,0.106744,-415.882519,-415.874793,-415.873848,-415.914214,28.535,-1378.5826797171,-1386.176793635,-1393.880721628,-1284.2134837341 -gdb_4440,Cc1c([nH]c(=O)[nH]1)O,3.59257,1.81018,1.21723,3.7422,60.74,-0.1856,0.0445,0.2301,928.9915,0.107062,-415.918064,-415.910047,-415.909103,-415.950091,29.034,-1400.8874871221,-1408.298995921,-1416.003551423,-1306.726624127 -gdb_4441,CC1=C(O)OC(=N)O1,3.50842,1.95746,1.26874,3.7274,58.24,-0.2077,0.0364,0.2441,894.7195,0.094399,-435.757674,-435.750215,-435.749271,-435.789288,27.04,-1312.5122571071,-1319.3853631841,-1326.4969226811,-1224.829797028 -gdb_4442,Cc1c(oc(=O)[nH]1)O,3.57587,1.8841,1.24472,3.7963,56.86,-0.198,0.0458,0.2438,901.4069,0.094678,-435.795216,-435.787395,-435.786451,-435.827306,27.623,-1336.0701999851,-1342.716147804,-1349.827707301,-1248.6864341901 -gdb_4443,c1(c([nH]c(=O)[nH]1)N)N,3.66246,1.81182,1.22448,4.2733,61,-0.1741,0.0586,0.2326,919.4747,0.109297,-412.086418,-412.07857,-412.077626,-412.118111,29.287,-1345.656027469,-1353.17295778,-1360.877513282,-1250.925386302 -gdb_4444,NC1=C(N)OC(=N)N1,3.59914,1.88426,1.24973,3.6793,62.61,-0.1779,0.0516,0.2294,912.1272,0.109143,-412.055091,-412.047561,-412.046617,-412.086404,28.776,-1325.998053026,-1333.714531199,-1341.419086701,-1231.028958439 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-gdb_4449,c1(c([nH]c(=O)o1)O)N,3.70026,1.88786,1.25858,4.5218,52.89,-0.2005,0.045,0.2456,870.0679,0.08472,-451.841066,-451.833928,-451.832984,-451.872205,26.547,-1216.237316291,-1222.422672504,-1228.941235996,-1134.634163404 -gdb_4450,NC1=C(O)OC(=N)N1,3.59558,1.90453,1.25478,3.5804,58.36,-0.1787,0.0478,0.2266,891.2549,0.096153,-431.927149,-431.919633,-431.918689,-431.958557,28.094,-1257.984235043,-1264.820945598,-1271.932505095,-1169.812317944 -gdb_4451,NC1=C(O)OC(=N)O1,3.54503,1.97955,1.27986,2.663,54.43,-0.2067,0.0412,0.248,866.3575,0.083302,-451.80177,-451.794347,-451.793403,-451.833462,26.88,-1191.578722627,-1197.585238775,-1204.103802267,-1110.322582217 -gdb_4452,c1(c(oc(=O)[nH]1)O)N,3.60408,1.90277,1.25373,4.1263,52.32,-0.1962,0.0461,0.2423,873.6376,0.083364,-451.837298,-451.829277,-451.828333,-451.870731,27.537,-1213.872862379,-1219.504128145,-1226.022691637,-1133.709215138 -gdb_4453,c1(c(oc(=O)o1)O)N,3.5714,1.98328,1.2841,3.2353,49.38,-0.2232,0.034,0.2573,846.1286,0.071492,-471.711417,-471.704208,-471.703264,-471.743015,25.652,-1147.152340445,-1152.404590775,-1158.330158262,-1072.574778322 -gdb_4454,c1(c([nH]c(=O)[nH]1)O)O,3.6869,1.84104,1.23359,4.2061,52.55,-0.1812,0.0372,0.2184,877.0706,0.083785,-451.835525,-451.827995,-451.827051,-451.866952,27.669,-1212.7602889221,-1218.699661607,-1225.218225099,-1131.337858627 -gdb_4455,Cc1cc([nH]c1C)N,3.47785,1.6773,1.1523,1.4567,77.05,-0.1709,0.0581,0.229,1051.7221,0.153964,-344.029965,-344.020897,-344.019952,-344.063644,32.605,-1743.7728374291,-1754.0803002631,-1764.156212276,-1624.4187431021 -gdb_4456,Cc1cc(oc1C)N,3.47908,1.74725,1.18186,1.3325,73.53,-0.1733,0.0465,0.2198,1017.9641,0.141659,-363.905498,-363.896893,-363.895949,-363.9383,31.278,-1677.9396132211,-1687.649059978,-1697.132603495,-1564.7727576341 -gdb_4457,Cc1cc([nH]c1C)O,3.49216,1.69272,1.15646,0.7328,72.47,-0.1708,0.0656,0.2364,1025.3624,0.141382,-363.908786,-363.899956,-363.899012,-363.942002,31.893,-1680.0028628131,-1689.5711200451,-1699.054663562,-1567.0957959521 -gdb_4458,Cc1c(oc(n1)N)C,3.45027,1.84381,1.22131,1.6848,68.94,-0.1935,0.0377,0.2312,978.8623,0.1307,-379.97672,-379.968525,-379.96758,-380.008978,29.895,-1574.027887875,-1583.105433069,-1591.995353072,-1466.8970413591 -gdb_4459,Cc1c(nc([nH]1)O)C,3.48581,1.78496,1.19804,2.0457,68.11,-0.1898,0.0558,0.2456,984.6806,0.130761,-379.981435,-379.973197,-379.972253,-380.01384,30.04,-1576.98659281,-1586.0371551171,-1594.927702629,-1469.9479901171 -gdb_4460,Cc1c(oc(n1)O)C,3.46944,1.85427,1.22683,0.8493,64.2,-0.209,0.0323,0.2413,955.7602,0.118567,-399.854497,-399.846661,-399.845717,-399.886521,28.383,-1509.602793863,-1518.017062044,-1526.314613551,-1409.0626743741 -gdb_4461,Cc1c(cc([nH]1)N)N,3.59985,1.67777,1.16224,1.2195,73.17,-0.1645,0.0573,0.2218,1020.8803,0.143051,-360.07321,-360.064202,-360.063258,-360.106823,32.366,-1622.30529279,-1631.7612259111,-1641.244769428,-1509.287156836 -gdb_4462,Cc1c(cc(o1)N)N,3.52808,1.77013,1.19126,2.3044,70.03,-0.1627,0.052,0.2147,986.6914,0.130776,-379.949118,-379.940642,-379.939698,-379.981676,31.093,-1556.707384457,-1565.6085996221,-1574.499147134,-1449.764790641 -gdb_4463,Cc1c(cc([nH]1)O)N,3.56751,1.7078,1.16564,1.1426,68.88,-0.1579,0.0715,0.2295,994.1751,0.130363,-379.952009,-379.943238,-379.942293,-379.98481,31.852,-1558.521512976,-1567.2376129861,-1576.127532989,-1451.731403847 -gdb_4464,Cc1c(nc(o1)N)N,3.49111,1.87446,1.23232,0.7336,65.51,-0.1742,0.042,0.2162,947.7313,0.119851,-396.023404,-396.015273,-396.014329,-396.055627,29.701,-1454.718346687,-1462.946872204,-1471.244423711,-1353.9429113231 -gdb_4465,Cc1c(nc([nH]1)O)N,3.57062,1.80118,1.20914,1.6956,64.48,-0.1698,0.0576,0.2275,953.6595,0.119841,-396.027821,-396.019584,-396.01864,-396.060207,29.908,-1457.49005394,-1465.652063503,-1473.94961501,-1356.816902543 -gdb_4466,Cc1c(nc(o1)O)N,3.51206,1.88497,1.23793,1.6247,60.81,-0.1858,0.0378,0.2235,924.8256,0.107684,-415.9009,-415.893118,-415.892174,-415.932912,28.218,-1390.116922646,-1397.67589606,-1405.380451562,-1295.946647016 -gdb_4467,Cc1cc([nH]c1N)O,3.59321,1.69495,1.16718,0.4033,67.99,-0.1719,0.0677,0.2396,995.8641,0.130622,-379.953488,-379.944877,-379.943933,-379.986192,31.502,-1559.449598787,-1568.266100237,-1577.156647749,-1452.5986212851 -gdb_4468,Cc1c([nH]c(n1)O)N,3.56682,1.79128,1.20908,1.5972,63.63,-0.1913,0.0569,0.2482,955.3185,0.119863,-396.025559,-396.017437,-396.016493,-396.05784,29.708,-1456.070628582,-1464.30480168,-1472.6023531871,-1355.3315887401 -gdb_4469,Cc1cc(oc1N)N,3.59938,1.74641,1.19385,1.855,69.54,-0.1748,0.0455,0.2204,988.2302,0.130878,-379.951584,-379.943241,-379.942297,-379.98388,30.899,-1558.2548216511,-1567.239495513,-1576.130043025,-1451.147820477 -gdb_4470,Cc1c(oc(n1)N)N,3.55778,1.84475,1.23367,2.6026,65.04,-0.1953,0.0367,0.232,949.2501,0.119853,-396.022259,-396.014302,-396.013357,-396.054099,29.562,-1453.9998488821,-1462.337560965,-1470.634484963,-1352.984077571 -gdb_4471,Cc1cc(oc1N)O,3.61567,1.75424,1.19755,1.872,64.71,-0.1876,0.041,0.2285,964.5611,0.118333,-399.829792,-399.821686,-399.820742,-399.86186,29.877,-1494.100184018,-1502.345024769,-1510.642576276,-1393.587674925 -gdb_4472,Cc1c(oc(n1)O)N,3.57602,1.85186,1.23758,3.6785,60.34,-0.2118,0.0292,0.241,927.0817,0.107329,-415.896971,-415.889255,-415.888311,-415.928671,28.362,-1387.6514397851,-1395.251828793,-1402.956384295,-1293.2853813471 -gdb_4473,Cc1c(cc([nH]1)N)O,3.62868,1.68915,1.16628,1.9917,69.3,-0.1652,0.0553,0.2205,998.4169,0.130261,-379.952369,-379.9434,-379.942456,-379.986073,31.713,-1558.747416216,-1567.339269444,-1576.229816956,-1452.523947714 -gdb_4474,Cc1c(cc(o1)N)O,3.58901,1.76936,1.19566,2.3981,65.96,-0.1688,0.0469,0.2157,965.0547,0.118007,-399.826876,-399.818425,-399.817481,-399.859562,30.328,-1492.2703677741,-1500.29871792,-1508.596269427,-1392.145659243 -gdb_4475,Cc1c(cc([nH]1)O)O,3.63877,1.70618,1.1701,1.7887,64.74,-0.1637,0.0669,0.2306,972.2789,0.117515,-399.830898,-399.822059,-399.821115,-399.864518,31.124,-1494.7942089721,-1502.5790856261,-1510.876637133,-1395.255593847 -gdb_4476,Cc1c(nc([nH]1)N)O,3.59225,1.79731,1.20987,2.9387,65.35,-0.1709,0.0497,0.2206,956.3077,0.119864,-396.027919,-396.019748,-396.018804,-396.060008,29.967,-1457.551549822,-1465.754974979,-1474.052526486,-1356.692028252 -gdb_4477,Cc1c(nc(o1)N)O,3.54077,1.88041,1.23904,2.0378,61.55,-0.1843,0.0368,0.2211,925.682,0.10761,-415.903644,-415.895895,-415.894951,-415.935334,28.514,-1391.838807342,-1399.418488553,-1407.123044055,-1297.4664738141 -gdb_4478,Cc1c(nc([nH]1)O)O,3.61312,1.81145,1.2157,1.6176,60.53,-0.178,0.0565,0.2345,931.379,0.107576,-415.90902,-415.901174,-415.90023,-415.940818,28.797,-1395.212295726,-1402.731108564,-1410.4356640661,-1300.90773317 -gdb_4479,Cc1c(nc(o1)O)O,3.56561,1.88936,1.24457,1.1138,56.88,-0.1979,0.0318,0.2297,903.022,0.095405,-435.780618,-435.773197,-435.772253,-435.81212,27.032,-1326.9098236031,-1333.806775022,-1340.918334519,-1239.157082516 -gdb_4480,Cc1cc([nH]c1O)N,3.62774,1.68764,1.16642,0.6403,68.38,-0.1666,0.0608,0.2275,1000.8816,0.130196,-379.952436,-379.943471,-379.942527,-379.986558,31.609,-1558.789459319,-1567.383822583,-1576.274370095,-1452.828289579 -gdb_4481,Cc1cc([nH]c1O)O,3.64466,1.70012,1.17149,1.3035,64.06,-0.1706,0.0627,0.2333,974.2079,0.117622,-399.829858,-399.821265,-399.820321,-399.862572,30.92,-1494.141599612,-1502.08084348,-1510.378394987,-1394.034461333 -gdb_4482,Cc1c([nH]c(n1)O)O,3.60457,1.79973,1.21349,2.0319,59.97,-0.1903,0.0534,0.2438,933.7404,0.106961,-415.901171,-415.893143,-415.892199,-415.933335,29.018,-1390.286977585,-1397.691583785,-1405.396139287,-1296.212083323 -gdb_4483,Cc1cc(oc1O)N,3.65653,1.73903,1.19483,1.8198,64.93,-0.1853,0.0384,0.2237,971.3419,0.117992,-399.828048,-399.819631,-399.818687,-399.860879,30.028,-1493.0058083221,-1501.055493774,-1509.353045281,-1392.972088596 -gdb_4484,Cc1cc([nH]c1C)C,3.44773,1.65693,1.14294,1.7494,81.14,-0.1812,0.0517,0.233,1086.5324,0.164733,-327.985786,-327.976512,-327.975568,-328.020156,32.913,-1864.6542886621,-1875.7216648951,-1886.391200422,-1739.356429087 -gdb_4485,Cc1cc(oc1C)C,3.45687,1.71271,1.17023,0.3628,76.96,-0.1968,0.0313,0.228,1054.9627,0.152466,-347.859515,-347.850706,-347.849762,-347.892842,31.413,-1797.689038218,-1808.1596533921,-1818.236192914,-1678.474250889 -gdb_4486,Cc1cc([nH]c1N)C,3.54441,1.66051,1.15389,0.9041,76.66,-0.1827,0.0561,0.2388,1056.6023,0.153985,-344.030871,-344.021793,-344.020849,-344.064632,32.488,-1744.341360583,-1754.6425483271,-1764.719087849,-1625.0387219941 -gdb_4487,Cc1cc(oc1N)C,3.57696,1.71276,1.1825,0.8191,72.94,-0.1991,0.03,0.2291,1024.8989,0.141536,-363.905496,-363.896818,-363.895874,-363.938725,31.077,-1677.9383582031,-1687.6019968031,-1697.08554032,-1565.0394489591 -gdb_4488,Cc1cc([nH]c1O)C,3.59106,1.67286,1.15765,0.6448,72.9,-0.1696,0.06,0.2296,1034.0912,0.141152,-363.908814,-363.899815,-363.898871,-363.942672,31.927,-1680.0204330651,-1689.4826412761,-1698.966184793,-1567.5162269821 -gdb_4489,Cc1cc(c([nH]1)C)N,3.56746,1.65923,1.15302,1.4918,77.39,-0.1697,0.0517,0.2213,1055.0817,0.153892,-344.028968,-344.019823,-344.018879,-344.062837,32.674,-1743.147210956,-1753.406355597,-1763.482895119,-1623.9123433391 -gdb_4490,Cc1cc(c(o1)C)N,3.51144,1.73335,1.1796,1.3324,73.59,-0.1791,0.0345,0.2136,1023.4238,0.141601,-363.902896,-363.894235,-363.893291,-363.935925,31.2,-1676.306834803,-1685.981141056,-1695.464684573,-1563.282423759 -gdb_4491,Cc1cc(c(o1)N)N,3.66207,1.72961,1.19314,1.0518,69.62,-0.1793,0.0339,0.2132,992.4603,0.131229,-379.950489,-379.942295,-379.941351,-379.982627,30.549,-1557.567699296,-1566.645871999,-1575.536419511,-1450.3615517 -gdb_4492,Cc1cc(c([nH]1)O)N,3.67844,1.67946,1.16741,1.1412,69.19,-0.164,0.0547,0.2188,1002.9606,0.130441,-379.950357,-379.941679,-379.940735,-379.983116,31.595,-1557.484868108,-1566.2593264551,-1575.149873967,-1450.668403601 -gdb_4493,Cc1cc(c(o1)O)N,3.6924,1.73922,1.19724,0.3784,65.47,-0.1785,0.0344,0.2129,971.8001,0.118336,-399.825042,-399.816864,-399.81592,-399.857266,29.841,-1491.119516268,-1499.3191763711,-1507.616727878,-1390.704898579 -gdb_4494,Cc1cc(c([nH]1)C)O,3.59632,1.67021,1.15697,1.6954,73.46,-0.1712,0.0496,0.2208,1032.4879,0.141147,-363.90816,-363.899089,-363.898145,-363.941976,32.008,-1679.6100421791,-1689.0270697421,-1698.510613259,-1567.0794807181 -gdb_4495,Cc1cc(c(o1)C)O,3.57403,1.73257,1.1841,1.678,69.55,-0.1875,0.0286,0.216,1001.5769,0.128804,-383.78057,-383.771921,-383.770977,-383.813824,30.426,-1611.8171073641,-1620.6103909811,-1629.500938493,-1505.6714499781 -gdb_4496,Cc1cc(c([nH]1)N)O,3.64267,1.68409,1.16712,0.8037,68.84,-0.1731,0.0542,0.2273,1003.1941,0.130511,-379.952367,-379.943554,-379.942609,-379.985664,31.5,-1558.746161198,-1567.4359058301,-1576.325825833,-1452.267296533 -gdb_4497,Cc1cc(c(o1)N)O,3.70821,1.73326,1.19579,0.8152,66.09,-0.1738,0.0369,0.2107,971.568,0.118104,-399.823894,-399.815554,-399.814609,-399.856472,30.002,-1490.3991359361,-1498.497139581,-1506.794063579,-1390.206656433 -gdb_4498,Cc1cc(c([nH]1)O)O,3.77509,1.67725,1.17275,1.2954,64.97,-0.1677,0.0576,0.2253,980.375,0.118091,-399.828661,-399.820309,-399.819365,-399.860964,30.592,-1493.3904713391,-1501.480944876,-1509.778496383,-1393.0254268611 -gdb_4499,Cc1c(oc(n1)C)C,3.42617,1.79983,1.20649,1.4563,72.5,-0.2156,0.0177,0.2333,1016.8696,0.141139,-363.925802,-363.917209,-363.916264,-363.958937,30.221,-1690.680555957,-1700.3975328221,-1709.88044883,-1577.722660867 -gdb_4500,Cc1c(oc(n1)C)N,3.5318,1.80181,1.21898,2.2307,68.5,-0.2185,0.0164,0.2349,987.0249,0.130197,-379.970881,-379.962442,-379.961498,-380.003764,29.92,-1570.3638628241,-1579.2882958221,-1588.178843334,-1463.625209433 -gdb_4501,Cc1c([nH]c(n1)C)O,3.5452,1.76227,1.19463,2.3466,68.71,-0.1858,0.0488,0.2347,994.4398,0.129949,-379.972367,-379.963729,-379.962785,-380.00557,30.545,-1571.2963411981,-1580.0958999051,-1588.986447417,-1464.758490687 -gdb_4502,Cc1c(nc(o1)C)N,3.47361,1.82728,1.21756,1.4447,69.26,-0.1888,0.0189,0.2077,985.392,0.130256,-379.972291,-379.963749,-379.962805,-380.005471,30.018,-1571.248650514,-1580.108450085,-1588.998997597,-1464.696367296 -gdb_4503,Cc1nc(c(o1)N)N,3.66294,1.81164,1.23163,1.223,65.66,-0.1895,0.0265,0.216,954.9415,0.119834,-396.016535,-396.008445,-396.007501,-396.048743,29.318,-1450.407987366,-1458.662240752,-1466.959792259,-1349.623139367 -gdb_4504,Cc1[nH]c(c(n1)N)O,3.75723,1.75019,1.21063,1.3549,64.75,-0.1855,0.0471,0.2326,961.5515,0.120093,-396.020784,-396.012782,-396.011838,-396.052865,29.418,-1453.074273107,-1461.383747285,-1469.681298792,-1352.209731465 -gdb_4505,Cc1nc(c(o1)O)N,3.61531,1.84125,1.23547,0.8794,61.34,-0.1888,0.0188,0.2076,933.8056,0.106968,-415.892007,-415.884026,-415.883082,-415.92418,28.659,-1384.536485109,-1391.970584232,-1399.675139734,-1290.467238428 -gdb_4506,Cc1c(nc([nH]1)C)O,3.56527,1.76299,1.19728,2.8426,69.27,-0.1833,0.0352,0.2186,992.6438,0.130486,-379.979692,-379.971214,-379.970269,-380.012918,30.166,-1575.892844623,-1584.79280477,-1593.682724773,-1469.369426819 -gdb_4507,Cc1c(nc(o1)C)O,3.52196,1.83346,1.22415,0.8878,65.35,-0.2017,0.0122,0.2139,963.174,0.118049,-399.852473,-399.844332,-399.843388,-399.885125,28.775,-1508.332715647,-1516.555593583,-1524.85314509,-1408.18667181 -gdb_4508,Cc1[nH]c(c(n1)O)N,3.59519,1.78141,1.2078,1.7631,64.62,-0.1857,0.0392,0.2249,963.2841,0.119755,-396.023448,-396.015148,-396.014204,-396.056457,29.707,-1454.745957083,-1462.868433579,-1471.165985086,-1354.463743793 -gdb_4509,Cc1nc(c(o1)N)O,3.55821,1.85214,1.23563,1.932,61.32,-0.2045,0.0118,0.2162,934.2451,0.107167,-415.895417,-415.887535,-415.886591,-415.927584,28.473,-1386.6762907991,-1394.172513313,-1401.877068815,-1292.603279064 -gdb_4510,Cc1[nH]c(c(n1)O)O,3.65505,1.78971,1.2105,1.6334,61.11,-0.1727,0.0419,0.2146,941.1075,0.10665,-415.897901,-415.889571,-415.888627,-415.930576,29.454,-1388.235023155,-1395.450121637,-1403.154677139,-1294.480785992 -gdb_4511,c1(c(nc([nH]1)O)N)N,3.62871,1.81577,1.22008,1.7753,60.15,-0.1692,0.0645,0.2337,924.0532,0.109129,-412.071908,-412.064012,-412.063068,-412.103591,29.565,-1336.550871879,-1344.037681758,-1351.74223726,-1241.813955622 -gdb_4512,c1(c(oc(n1)O)N)N,3.64953,1.88113,1.25154,1.2754,57.12,-0.1865,0.0395,0.226,894.3733,0.097292,-431.948407,-431.94115,-431.940206,-431.979466,27.594,-1271.323821365,-1278.323056751,-1285.434616248,-1182.932903625 -gdb_4513,c1c(c([nH]c1O)N)O,3.68614,1.71952,1.17988,1.6675,60.16,-0.1651,0.0685,0.2336,943.548,0.106947,-415.874637,-415.866146,-415.865201,-415.907162,30.663,-1373.6366537791,-1380.750723312,-1388.454651305,-1279.788290266 -gdb_4514,c1(c(nc([nH]1)O)O)N,3.64727,1.82853,1.22591,0.4737,56.01,-0.1802,0.0607,0.2409,902.6272,0.096888,-431.952627,-431.945029,-431.944084,-431.984066,28.332,-1273.971909345,-1280.757164162,-1287.86809615,-1185.819445025 -gdb_4515,c1(c(nc(o1)O)O)N,3.60969,1.90593,1.25591,0.9919,53.16,-0.2007,0.0316,0.2323,874.4932,0.084609,-451.82475,-451.817659,-451.816715,-451.855711,26.673,-1205.998879447,-1212.213728583,-1218.732292075,-1124.284029958 -gdb_4516,c1c(c([nH]c1O)O)N,3.72132,1.71506,1.18065,0.5265,60.51,-0.1588,0.0619,0.2208,942.9464,0.107097,-415.872417,-415.864174,-415.86323,-415.904386,30.5,-1372.243583799,-1379.513275564,-1387.217831066,-1278.046325282 -gdb_4517,c1(c([nH]c(n1)O)O)N,3.66402,1.82278,1.22372,1.1873,56.41,-0.1691,0.0576,0.2267,902.8649,0.096397,-431.946686,-431.938945,-431.938001,-431.978235,28.682,-1270.243878376,-1276.939399406,-1284.050958903,-1182.160440046 -gdb_4518,c1(c(oc(n1)O)O)N,3.64979,1.89612,1.25433,2.2763,52.86,-0.187,0.0363,0.2233,874.5187,0.084126,-451.817343,-451.810032,-451.809088,-451.848531,27.043,-1201.350920284,-1207.42771744,-1213.946280932,-1119.778515338 -gdb_4519,c1c(c(oc1N)N)N,3.6804,1.7647,1.20447,2.3309,66.12,-0.1632,0.0518,0.215,956.07,0.120444,-395.996906,-395.988926,-395.987982,-396.028585,30.419,-1438.090613205,-1446.413892581,-1454.711444088,-1336.973812945 -gdb_4520,c1c(c([nH]c1N)O)N,3.71124,1.69987,1.17719,1.1345,65.15,-0.1582,0.057,0.2152,968.4704,0.119785,-395.994234,-395.985815,-395.98487,-396.026522,31.154,-1436.413909157,-1444.461712082,-1452.75863608,-1335.679261878 -gdb_4521,c1c(c(oc1N)O)N,3.70852,1.77411,1.2085,1.2881,61.68,-0.1635,0.0506,0.2141,935.7493,0.107649,-415.870361,-415.862434,-415.86149,-415.902095,29.6,-1370.953425295,-1378.421409904,-1386.125965406,-1276.608702163 -gdb_4522,c1c(c([nH]c1N)N)O,3.67807,1.70277,1.17623,1.6531,64.69,-0.1659,0.061,0.2269,969.3354,0.119668,-395.996174,-395.987517,-395.986573,-396.029046,31.251,-1437.631276617,-1445.5297324001,-1453.827283907,-1337.263094594 -gdb_4523,c1c(c(oc1N)N)O,3.68328,1.77545,1.20744,2.392,61.49,-0.1698,0.0496,0.2194,936.004,0.107114,-415.869946,-415.861655,-415.86071,-415.902353,30.122,-1370.6930090601,-1377.932580393,-1385.636508386,-1276.770599485 -gdb_4524,c1c(c([nH]c1N)O)O,3.82074,1.68896,1.18168,1.6445,60.4,-0.1689,0.0582,0.227,947.8956,0.107158,-415.872429,-415.864136,-415.863191,-415.905043,30.216,-1372.2511139071,-1379.489430222,-1387.193358215,-1278.458598695 -gdb_4525,c1c(c(oc1N)O)O,3.67779,1.79209,1.21111,2.6128,57.68,-0.1699,0.0466,0.2166,915.5449,0.094434,-435.744657,-435.736564,-435.73562,-435.776878,29.128,-1304.3439724541,-1310.819237825,-1317.930797322,-1217.042410338 -gdb_4526,c1(c(oc(n1)N)N)N,3.62449,1.8716,1.24586,1.7704,61.72,-0.1744,0.044,0.2184,917.2344,0.10947,-412.070355,-412.062747,-412.061803,-412.101644,29.086,-1335.576350402,-1343.243882873,-1350.948438375,-1240.592195599 -gdb_4527,c1(c(oc(n1)N)O)N,3.63367,1.8868,1.24995,1.1939,57.43,-0.1748,0.0419,0.2166,896.7147,0.096647,-431.942626,-431.935072,-431.934127,-431.973963,28.245,-1267.696191836,-1274.509057049,-1281.619989037,-1179.479721598 -gdb_4528,c1(c(nc([nH]1)N)O)N,3.6238,1.81534,1.22009,1.9246,60.69,-0.1721,0.0546,0.2267,927.2951,0.10918,-412.071537,-412.06359,-412.062645,-412.103296,29.523,-1336.31806604,-1343.77287296,-1351.476800953,-1241.628840467 -gdb_4529,c1(c(nc(o1)N)O)N,3.58145,1.89765,1.25026,2.7987,57.7,-0.1866,0.0369,0.2235,897.074,0.096804,-431.947295,-431.93986,-431.938916,-431.97847,28.184,-1270.626031357,-1277.513570141,-1284.625129638,-1182.307904661 -gdb_4530,c1(c(nc([nH]1)N)O)O,3.67547,1.8226,1.22233,1.8893,56.87,-0.1629,0.0538,0.2167,905.9335,0.095847,-431.945018,-431.936812,-431.935867,-431.977275,29.275,-1269.197193364,-1275.600922709,-1282.711854697,-1181.558031406 -gdb_4531,c1c(c([nH]c1O)O)O,3.80878,1.71319,1.18499,1.5466,56.04,-0.1596,0.0642,0.2238,921.1618,0.094356,-435.749576,-435.741395,-435.740451,-435.781558,29.835,-1307.4306892251,-1313.850733804,-1320.962293301,-1219.9791524581 -gdb_4532,c1(c(nc([nH]1)O)O)O,3.65048,1.84326,1.22862,1.7308,52.31,-0.1776,0.0583,0.2359,881.8921,0.083704,-451.825317,-451.817674,-451.816729,-451.856884,27.855,-1206.35467705,-1212.223141218,-1218.741077201,-1125.020098015 -gdb_4533,Cc1cn(cc1C)C,3.55893,1.65955,1.15657,1.6733,80.37,-0.1928,0.0522,0.245,1074.6895,0.165013,-327.974589,-327.96555,-327.964606,-328.008192,32.273,-1857.628070389,-1868.842911237,-1879.512446764,-1731.848911411 -gdb_4534,Cc1cn(cc1N)C,3.66709,1.67141,1.16735,1.6977,77.14,-0.171,0.0554,0.2264,1042.3979,0.154178,-344.018059,-344.009165,-344.008221,-344.051364,32.135,-1736.301715275,-1746.718364675,-1756.794904197,-1616.712932582 -gdb_4535,Cc1cn(cc1O)C,3.69711,1.67832,1.17159,1.7883,72.76,-0.1822,0.0504,0.2325,1020.8933,0.141524,-363.896021,-363.887236,-363.886292,-363.929406,31.243,-1671.992710428,-1681.589205565,-1691.072749082,-1559.191692588 -gdb_4536,Cn1cc(c(c1)N)N,3.82716,1.67568,1.18036,1.1944,73.65,-0.1672,0.0582,0.2254,1009.1722,0.143522,-360.061805,-360.053093,-360.052149,-360.095061,31.7,-1615.148552645,-1624.79022843,-1634.273771947,-1501.906395978 -gdb_4537,Cn1cc(c(c1)O)N,3.92665,1.66859,1.18758,3.1614,68.75,-0.1807,0.0443,0.225,987.3792,0.131448,-379.940942,-379.932694,-379.93175,-379.973586,30.149,-1551.576870873,-1560.62115809,-1569.511705602,-1444.688242831 -gdb_4538,Cn1cc(c(c1)O)O,3.89498,1.69086,1.18906,2.9374,64.92,-0.1828,0.0491,0.2319,966.1198,0.118026,-399.816696,-399.808172,-399.807228,-399.849944,30.214,-1485.882326154,-1493.864868143,-1502.16241965,-1386.110277681 -gdb_4539,Cc1cc(n(c1)C)C,3.79897,1.62287,1.1618,1.9086,80.38,-0.187,0.0539,0.2409,1071.4445,0.164975,-327.975869,-327.966798,-327.965854,-328.010147,32.178,-1858.431281909,-1869.626042469,-1880.295577996,-1733.075691506 -gdb_4540,Cc1cc(n(c1)C)N,3.87323,1.63812,1.17311,1.6297,76.74,-0.1777,0.0578,0.2355,1040.3809,0.154315,-344.021154,-344.012357,-344.011412,-344.054271,31.865,-1738.24385563,-1748.7213734031,-1758.797285416,-1618.5371012451 -gdb_4541,Cc1cc(n(c1)C)O,3.95923,1.64525,1.17954,1.0374,72.28,-0.1757,0.064,0.2397,1016.5794,0.141555,-363.899921,-363.891181,-363.890236,-363.933213,31.234,-1674.439995528,-1684.0647285701,-1693.547644578,-1561.580619351 -gdb_4542,Cc1cn(c(n1)C)C,3.77115,1.70485,1.20057,3.4364,75.94,-0.2027,0.0387,0.2414,1031.3012,0.153685,-344.041032,-344.032184,-344.03124,-344.074948,30.975,-1750.717479532,-1761.162994346,-1771.239533868,-1631.512104838 -gdb_4543,Cc1cn(c(n1)O)C,3.94779,1.73205,1.22226,2.1404,67.9,-0.1945,0.0525,0.247,976.2318,0.130875,-379.972694,-379.964421,-379.963477,-380.005705,29.446,-1571.501536641,-1580.5301361331,-1589.420683645,-1464.843204402 -gdb_4544,Cc1cc(cn1C)N,3.81245,1.65005,1.17071,1.8613,76.89,-0.1664,0.0536,0.22,1035.0295,0.154227,-344.018789,-344.009961,-344.009017,-344.051978,32.069,-1736.759796845,-1747.217861839,-1757.294401361,-1617.098223108 -gdb_4545,Cn1cc(cc1N)N,3.90061,1.66281,1.18198,1.9887,73.19,-0.1626,0.0595,0.2221,1004.3594,0.143461,-360.06441,-360.055772,-360.054828,-360.09715,31.766,-1616.78321359,-1626.471325041,-1635.954868558,-1503.217262279 -gdb_4546,Cn1cc(cc1O)N,3.97852,1.67187,1.18826,1.1093,68.72,-0.1611,0.0686,0.2297,980.7245,0.130642,-379.943228,-379.93459,-379.933646,-379.976293,31.198,-1553.011356447,-1561.810915154,-1570.701462666,-1446.386909694 -gdb_4547,Cn1cc(nc1O)N,3.98641,1.76465,1.23459,1.8773,64.39,-0.1709,0.059,0.2299,939.2513,0.120128,-396.019458,-396.011399,-396.010455,-396.051746,29.357,-1452.242196173,-1460.515902338,-1468.813453845,-1351.507548894 -gdb_4548,Cc1cc(cn1C)O,3.84117,1.65428,1.17351,2.0076,72.27,-0.1768,0.0492,0.226,1010.4406,0.141607,-363.896836,-363.888163,-363.887219,-363.930107,31.155,-1672.504130263,-1682.170906408,-1691.654449925,-1559.631576397 -gdb_4549,Cn1cc(cc1N)O,3.92281,1.668,1.1847,2.3547,68.62,-0.1718,0.0544,0.2262,980.0176,0.130838,-379.942358,-379.933874,-379.932929,-379.975026,30.878,-1552.465423617,-1561.36161871,-1570.251538713,-1445.591855791 -gdb_4550,Cn1cc(cc1O)O,4.00199,1.67698,1.19077,2.0774,64.19,-0.1691,0.0642,0.2333,956.5773,0.117915,-399.820875,-399.812315,-399.81137,-399.854027,30.379,-1488.504686265,-1496.46463793,-1504.761561928,-1388.672396928 -gdb_4551,Cc1nc(cn1C)O,3.80996,1.75025,1.21762,3.1533,68.17,-0.1893,0.033,0.2223,969.0307,0.130822,-379.96937,-379.961112,-379.960168,-380.002839,29.454,-1569.4156967251,-1578.453708852,-1587.344256364,-1463.044763608 -gdb_4552,Cn1cc(nc1N)O,3.95379,1.76332,1.23283,3.1072,64.26,-0.1781,0.0466,0.2247,936.5494,0.120322,-396.018567,-396.010675,-396.009731,-396.050447,29.102,-1451.683085654,-1460.061585822,-1468.359137329,-1350.692414703 -gdb_4553,Cn1cc(nc1O)O,4.01248,1.77393,1.23973,2.0403,59.91,-0.1833,0.0539,0.2372,914.6483,0.107866,-415.899952,-415.892238,-415.891294,-415.93192,28.101,-1389.522044114,-1397.12368814,-1404.828243642,-1295.324158088 -gdb_4554,Cc1cn(c(=O)[nH]1)C,3.99727,1.7185,1.22023,3.7903,68.66,-0.1848,0.0427,0.2275,976.0876,0.131097,-379.990605,-379.982449,-379.981505,-380.022981,29.349,-1582.74085034,-1591.842868385,-1600.733415897,-1475.684049886 -gdb_4555,CN1C=C(C)OC1=N,3.97951,1.75972,1.23915,3.3323,70.24,-0.1821,0.0342,0.2163,969.2288,0.130288,-379.954522,-379.946301,-379.945357,-379.987601,29.184,-1560.098443093,-1569.159673053,-1578.050220565,-1453.482781466 -gdb_4556,Cc1cn(c(=O)o1)C,4.04471,1.76448,1.24778,4.644,64.83,-0.2058,0.0275,0.2333,948.555,0.118725,-399.864264,-399.856445,-399.8555,-399.89645,27.788,-1515.731674266,-1524.1566101,-1532.453534098,-1415.293211235 -gdb_4557,Cn1cc([nH]c1=O)N,4.03544,1.74352,1.23132,4.5378,64.77,-0.1753,0.0527,0.228,941.2173,0.120164,-396.033394,-396.025387,-396.024443,-396.065515,29.14,-1460.987161597,-1469.29349823,-1477.591049737,-1360.147720315 -gdb_4558,CN1C=C(N)OC1=N,4.01304,1.79323,1.2518,4.0476,66.39,-0.1685,0.0514,0.2199,933.3599,0.119203,-395.99803,-395.989864,-395.98892,-396.030976,29.173,-1438.795933321,-1447.002496023,-1455.30004753,-1338.474186964 -gdb_4559,Cn1cc(oc1=O)N,4.07928,1.79917,1.26059,5.0512,61.11,-0.1862,0.0468,0.2331,912.528,0.107685,-415.90858,-415.900839,-415.899895,-415.940588,27.798,-1394.936191766,-1402.520893049,-1410.225448551,-1300.7634061 -gdb_4560,Cn1cc([nH]c1=O)O,4.05635,1.74443,1.23357,3.2718,60.3,-0.1871,0.0417,0.2288,918.9674,0.107145,-415.908305,-415.900352,-415.899408,-415.940519,28.361,-1394.763626791,-1402.215296166,-1409.919851668,-1300.720107979 -gdb_4561,CN1C=C(O)OC1=N,4.03032,1.8005,1.25528,2.1071,61.58,-0.1781,0.0491,0.2272,910.3017,0.106394,-415.875232,-415.867122,-415.866178,-415.908355,28.307,-1374.010021634,-1381.363172096,-1389.067727598,-1280.536908503 -gdb_4562,Cn1cc(oc1=O)O,4.09452,1.80732,1.26391,3.0274,56.36,-0.1975,0.0474,0.2449,889.6083,0.094933,-435.785975,-435.778304,-435.777359,-435.818106,26.892,-1330.271389316,-1337.011463485,-1344.122395473,-1242.91335139 -gdb_4563,Cc1ccc(cc1)C,5.41001,1.43018,1.14724,0.0064,83.11,-0.2262,0.006,0.2322,1068.221,0.154593,-310.752322,-310.744169,-310.743225,-310.787271,29.393,-1867.100318744,-1877.9832073311,-1888.059746853,-1749.159374685 -gdb_4564,Cc1ccc(cc1)N,5.48827,1.45146,1.15745,1.4472,80.62,-0.1929,0.0092,0.2021,1030.645,0.144054,-326.802408,-326.79471,-326.793766,-326.835041,29.24,-1749.9255631741,-1760.2047881031,-1769.68833162,-1636.9086822381 -gdb_4565,Cc1ccc(cc1)O,5.52214,1.45721,1.16126,1.2208,75.38,-0.2109,0.0022,0.2131,1006.0973,0.131721,-346.680854,-346.673486,-346.672541,-346.712888,27.93,-1685.9202726831,-1695.5180228381,-1704.407942841,-1579.2650779891 -gdb_4566,Cc1ccc(nc1)C,5.55465,1.47713,1.18391,1.9275,78.91,-0.2402,-0.0184,0.2218,1028.8444,0.143123,-326.803047,-326.795149,-326.794205,-326.836306,28.329,-1750.326541425,-1760.480264554,-1769.963808071,-1637.702481123 -gdb_4567,Cc1cnc(cn1)C,5.71748,1.52122,1.21964,0,75.17,-0.2389,-0.0433,0.1956,991.716,0.131192,-342.850556,-342.842816,-342.841872,-342.883431,27.457,-1631.534695162,-1640.8983844601,-1649.788931972,-1525.047045371 -gdb_4568,Cc1cnc(nc1)C,5.7343,1.52051,1.21995,2.0337,74.17,-0.2398,-0.0329,0.2069,991.6866,0.131169,-342.855663,-342.847735,-342.846791,-342.891086,27.435,-1634.739383625,-1643.985101231,-1652.875648743,-1529.850626766 -gdb_4569,Cc1ccc(nc1)N,5.62859,1.50652,1.19841,1.8469,76.65,-0.2048,-0.0097,0.1951,989.2595,0.132847,-342.859894,-342.85253,-342.851586,-342.891471,28.005,-1637.394374204,-1646.994006886,-1655.884554398,-1530.0922177311 -gdb_4570,Cc1cnc(cn1)N,5.79864,1.55209,1.23482,1.5738,73.14,-0.216,-0.0337,0.1823,952.6196,0.120784,-358.906955,-358.899697,-358.898753,-358.938455,27.202,-1518.321403909,-1527.098372292,-1535.395923799,-1417.34830321 -gdb_4571,Cc1cnc(nc1)N,5.79791,1.55933,1.23914,0.7926,71.96,-0.2182,-0.0258,0.1924,949.9109,0.121142,-358.917985,-358.910612,-358.909668,-358.950547,27.066,-1525.242828179,-1533.9476330271,-1542.245184534,-1424.936142038 -gdb_4572,Cc1ccc(nc1)O,5.67159,1.51551,1.20487,1.4125,71.27,-0.2256,-0.0193,0.2063,964.1057,0.120867,-362.742487,-362.735518,-362.734574,-362.773798,26.29,-1575.991363536,-1584.9503095291,-1593.247861036,-1475.259853802 -gdb_4573,Cc1cnc(cn1)O,5.84594,1.56079,1.24134,1.2359,67.81,-0.2381,-0.0442,0.1939,928.1786,0.108769,-378.787945,-378.781086,-378.780142,-378.819185,25.468,-1455.912496314,-1464.0512880441,-1471.755843546,-1361.513807408 -gdb_4574,Cc1cnc(nc1)O,5.86656,1.56351,1.24402,2.7449,66.45,-0.2458,-0.039,0.2068,927.4039,0.109188,-378.795409,-378.788453,-378.787509,-378.828105,25.155,-1460.59622349,-1468.674146847,-1476.378702349,-1367.111187688 -gdb_4575,Cc1ccc(cn1)N,5.63823,1.49982,1.19478,2.7228,76.66,-0.2052,-0.0122,0.193,991.7154,0.132453,-342.852486,-342.84499,-342.844045,-342.884484,28.187,-1632.745787532,-1642.262589026,-1651.152509029,-1525.707812348 -gdb_4576,Cc1ncc(cn1)N,5.82423,1.54504,1.23176,3.1912,72.28,-0.2195,-0.0296,0.19,954.7339,0.120519,-358.904605,-358.897157,-358.896213,-358.937079,27.305,-1516.846757759,-1525.504499432,-1533.802050939,-1416.484850826 -gdb_4577,Cc1cnc(cn1)N,5.7987,1.55213,1.23485,1.5735,73.14,-0.216,-0.0337,0.1823,952.6011,0.120788,-358.906952,-358.899695,-358.898751,-358.938449,27.2,-1518.319521382,-1527.097117274,-1535.394668781,-1417.344538156 -gdb_4578,Cc1ccc(cn1)O,5.67278,1.50587,1.19878,3.0271,71.52,-0.2241,-0.0195,0.2046,967.6925,0.12005,-362.72961,-362.72241,-362.721466,-362.761308,26.904,-1567.910930143,-1576.7249215571,-1585.022473064,-1467.422266392 -gdb_4579,Cc1ncc(cn1)O,5.86019,1.55137,1.23599,2.1836,67.12,-0.2419,-0.0378,0.2041,930.9622,0.108177,-378.781068,-378.773951,-378.773007,-378.813025,25.954,-1451.597116921,-1459.5740113291,-1467.278566831,-1357.648351968 -gdb_4580,Cc1cnc(cn1)O,5.84594,1.56079,1.24134,1.2359,67.81,-0.2381,-0.0442,0.1939,928.1787,0.108769,-378.787945,-378.781086,-378.780142,-378.819185,25.468,-1455.912496314,-1464.0512880441,-1471.755843546,-1361.513807408 -gdb_4581,c1cc(ccc1N)N,5.57257,1.46926,1.16579,2.1793,77.6,-0.1714,0.0103,0.1817,994.9633,0.133402,-342.850115,-342.84277,-342.841826,-342.881105,29.064,-1631.257963693,-1640.869519046,-1649.760066558,-1523.587459437 -gdb_4582,c1cc(ccc1N)O,5.60746,1.47574,1.16979,1.9277,72.49,-0.1836,0.0043,0.1879,970.1908,0.120973,-362.729084,-362.722039,-362.721095,-362.759822,27.893,-1567.580860409,-1576.492115718,-1584.789667225,-1466.489788018 -gdb_4583,c1cc(ncc1N)N,5.72107,1.5251,1.20731,2.662,73.8,-0.1825,-0.0086,0.1739,954.2156,0.122029,-358.906545,-358.899455,-358.89851,-358.937344,27.832,-1518.064125219,-1526.946515114,-1535.243439112,-1416.651140711 -gdb_4584,c1c(ncc(n1)N)N,5.89562,1.57764,1.24766,1.9724,70.54,-0.1916,-0.0304,0.1612,915.9922,0.110257,-374.959663,-374.952781,-374.951837,-374.9903,26.86,-1402.791976937,-1410.915708451,-1418.620263953,-1307.654709938 -gdb_4585,c1c(cnc(n1)N)N,5.89934,1.57942,1.24874,2.4226,69.41,-0.1938,-0.0258,0.168,915.2445,0.110392,-374.963639,-374.956673,-374.955729,-374.994417,26.866,-1405.286952721,-1413.357973479,-1421.062528981,-1310.238164491 -gdb_4586,c1cc(ncc1N)O,5.76514,1.53527,1.21404,2.4664,68.55,-0.1966,-0.0169,0.1797,928.7366,0.109958,-378.789702,-378.782992,-378.782048,-378.820241,26.277,-1457.015029627,-1465.247320198,-1472.9518757,-1362.176456912 -gdb_4587,c1c(ncc(n1)O)N,5.94363,1.58792,1.25456,2.0576,65.37,-0.2064,-0.0392,0.1672,891.1098,0.098125,-394.841434,-394.834926,-394.833982,-394.87181,25.337,-1340.873153871,-1348.343021007,-1355.454580504,-1252.309671156 -gdb_4588,c1c(cnc(n1)O)N,5.96647,1.58564,1.25437,3.6957,64.07,-0.2121,-0.037,0.1751,892.0576,0.098345,-394.842058,-394.83549,-394.834546,-394.87258,25.15,-1341.264719487,-1348.696936083,-1355.80849558,-1252.792853086 -gdb_4589,c1cc(ncc1O)N,5.75745,1.53198,1.21145,2.9834,68.81,-0.1947,-0.0149,0.1798,929.9678,0.109523,-378.784242,-378.777417,-378.776473,-378.814822,26.725,-1453.588830487,-1461.748957523,-1469.453513025,-1358.775985641 -gdb_4590,c1c(cnc(n1)N)O,5.93603,1.58713,1.25325,1.5175,64.44,-0.2077,-0.0322,0.1755,891.1245,0.097945,-394.840949,-394.834286,-394.833342,-394.871441,25.711,-1340.568812006,-1347.941415247,-1355.052974744,-1252.078120335 -gdb_4591,c1cc(ccc1O)O,5.64257,1.48246,1.17401,0.0009,67.59,-0.1982,-0.0021,0.1961,945.5063,0.108549,-382.607823,-382.601075,-382.60013,-382.638332,26.67,-1503.7594300551,-1511.9685027931,-1519.672430786,-1409.2622222361 -gdb_4592,c1cc(ncc1O)O,5.80187,1.54223,1.21837,2.1123,63.79,-0.2119,-0.0238,0.188,904.6834,0.097473,-398.667104,-398.660668,-398.659724,-398.697434,25.095,-1392.35461974,-1399.870295033,-1406.98185453,-1304.122461777 -gdb_4593,c1c(ncc(n1)O)O,5.99099,1.59854,1.26185,0,60.41,-0.2248,-0.0488,0.176,866.3994,0.086018,-414.722791,-414.716663,-414.715719,-414.752922,23.73,-1278.694542079,-1285.514309891,-1292.032873383,-1196.714883792 -gdb_4594,c1c(cnc(n1)O)O,6.00272,1.59348,1.25921,2.203,59.3,-0.2306,-0.0444,0.1861,868.1396,0.085948,-414.718842,-414.712593,-414.711648,-414.749102,23.871,-1276.216509038,-1282.9603482611,-1289.4782842441,-1194.317799412 -gdb_4595,Cc1ccc(=O)[nH]c1,5.5213,1.51827,1.19966,4.2971,72.37,-0.2101,-0.0355,0.1746,965.069,0.12106,-362.742317,-362.735364,-362.734419,-362.773408,26.359,-1575.884687006,-1584.853673143,-1593.150597141,-1475.015125292 -gdb_4596,Cc1c[nH]c(=O)cn1,5.65836,1.56738,1.23677,4.0583,68.86,-0.2238,-0.0582,0.1656,928.6565,0.108982,-378.785927,-378.779092,-378.778148,-378.816951,25.533,-1454.646183152,-1462.800035098,-1470.5045906,-1360.111952302 -gdb_4597,Cc1c[nH]c(=O)nc1,5.68818,1.56428,1.23628,6.0464,67.72,-0.2308,-0.0556,0.1753,929.7967,0.109199,-378.792315,-378.785409,-378.784465,-378.823658,25.344,-1458.654710644,-1466.7640094511,-1474.468564953,-1364.320655165 -gdb_4598,CC1=COC(=N)C=C1,5.48207,1.55545,1.22083,3.5488,74.13,-0.2087,-0.0439,0.1648,958.9218,0.120048,-362.701996,-362.694969,-362.694025,-362.733151,26.621,-1550.5828966171,-1559.505447088,-1567.802998595,-1449.753495479 -gdb_4599,CC1=COC(=N)C=N1,5.60592,1.60682,1.25859,2.7772,70.24,-0.2258,-0.0664,0.1594,922.4919,0.108015,-378.74679,-378.739872,-378.738928,-378.777947,25.753,-1430.087363419,-1438.189132118,-1445.89368762,-1335.636591266 -gdb_4600,CC1=COC(=N)N=C1,5.66431,1.60045,1.2576,4.6597,69.35,-0.2278,-0.066,0.1618,924.2162,0.108256,-378.751594,-378.744591,-378.743646,-378.783217,25.562,-1433.1019166551,-1441.150347089,-1448.854275082,-1338.943563696 -gdb_4601,Cc1ccc(=O)oc1,5.56237,1.552,1.22263,4.8228,68.17,-0.2315,-0.0566,0.175,939.1595,0.107871,-382.606118,-382.599246,-382.598302,-382.637198,25.613,-1502.68952721,-1510.820788832,-1518.525344334,-1408.55062703 -gdb_4602,Cc1coc(=O)cn1,5.6961,1.60263,1.26049,3.4851,64.59,-0.2474,-0.0814,0.1659,903.1626,0.095789,-398.648158,-398.641403,-398.640459,-398.679205,24.768,-1380.4658342261,-1387.781334148,-1394.8928936451,-1292.683600216 -gdb_4603,Cc1cnc(=O)oc1,5.72959,1.59545,1.25769,5.955,63.59,-0.2554,-0.0771,0.1782,905.8854,0.095785,-398.655453,-398.648567,-398.647622,-398.686957,24.77,-1385.0435123811,-1392.276808624,-1399.387740612,-1297.548049984 -gdb_4604,c1cc(=O)[nH]cc1N,5.6107,1.5363,1.20826,5.0666,69.29,-0.1903,-0.0348,0.1555,930.4354,0.110071,-378.786048,-378.779248,-378.778303,-378.816797,26.289,-1454.722111741,-1462.897926502,-1470.601854495,-1360.015315916 -gdb_4605,c1c(ncc(=O)[nH]1)N,5.7645,1.59096,1.24864,4.6165,66.35,-0.1974,-0.058,0.1395,892.798,0.098081,-394.834322,-394.827656,-394.826712,-394.865001,25.436,-1336.410309863,-1343.781030577,-1350.892590074,-1248.036962375 -gdb_4606,c1c(cnc(=O)[nH]1)N,5.7853,1.58451,1.24591,6.7434,64.99,-0.206,-0.0549,0.1511,895.1487,0.098102,-394.835409,-394.828634,-394.82769,-394.866386,25.353,-1337.092412146,-1344.394734379,-1351.506293876,-1248.90606234 -gdb_4607,NC1=COC(=N)C=C1,5.56743,1.57577,1.23068,4.2505,70.82,-0.1929,-0.0425,0.1504,924.084,0.109093,-378.745692,-378.738824,-378.73788,-378.776558,26.472,-1429.398358537,-1437.531502686,-1445.236058188,-1334.764981265 -gdb_4608,NC1=COC(=N)C=N1,5.70973,1.63264,1.2714,3.3692,67.49,-0.2002,-0.0657,0.1345,886.6245,0.097088,-394.794407,-394.787627,-394.786683,-394.825308,25.671,-1311.363288128,-1318.662472816,-1325.774032313,-1223.129247638 -gdb_4609,NC1=COC(=N)N=C1,5.75098,1.62237,1.26843,5.3368,66.31,-0.2094,-0.0649,0.1444,889.6185,0.097233,-394.794273,-394.787421,-394.786476,-394.825588,25.446,-1311.279201922,-1318.533205962,-1325.64413795,-1223.304950158 -gdb_4610,c1cc(=O)occ1N,5.65405,1.57235,1.23269,5.4795,65.07,-0.2102,-0.0553,0.1549,904.2327,0.096926,-398.649863,-398.643168,-398.642223,-398.680613,25.444,-1381.535737071,-1388.888887533,-1395.999819521,-1293.567132888 -gdb_4611,c1c(=O)occ(n1)N,5.80834,1.62812,1.27336,4.3771,62.13,-0.2162,-0.0803,0.1359,867.2704,0.084855,-414.696169,-414.689575,-414.68863,-414.726919,24.678,-1261.988997481,-1268.516346099,-1275.034282082,-1180.397767265 -gdb_4612,c1c(coc(=O)n1)N,5.83284,1.61803,1.26906,6.6882,60.78,-0.2277,-0.0758,0.1519,870.8648,0.084795,-414.698471,-414.691766,-414.690821,-414.729584,24.623,-1263.433523199,-1269.891218318,-1276.409154301,-1182.07007875 -gdb_4613,OC1=CNC(=N)C=N1,5.75454,1.60075,1.25238,1.3005,67.74,-0.1886,-0.0591,0.1295,889.0902,0.097897,-394.811312,-394.804785,-394.803841,-394.841847,25.285,-1321.971327773,-1329.429272238,-1336.540831735,-1233.507618989 -gdb_4614,c1cc(=O)[nH]cc1O,5.64029,1.54453,1.2125,4.5832,64.51,-0.2014,-0.04,0.1613,905.932,0.097456,-398.663472,-398.656919,-398.655975,-398.693994,25.303,-1390.075507052,-1397.517763792,-1404.629323289,-1301.963830817 -gdb_4615,c1c(ncc(=O)[nH]1)O,5.80756,1.60241,1.25589,2.8623,61.74,-0.2111,-0.067,0.1441,867.6732,0.085892,-414.715899,-414.709641,-414.708697,-414.746214,23.999,-1274.369750051,-1281.107941693,-1287.626505185,-1192.50555342 -gdb_4616,c1c(cnc(=O)[nH]1)O,5.82367,1.59174,1.25007,5.158,60.55,-0.2185,-0.0629,0.1556,871.2338,0.085453,-414.712448,-414.705901,-414.704957,-414.743212,24.32,-1272.204216492,-1278.761058033,-1285.279621525,-1190.621771402 -gdb_4617,OC1=COC(=N)C=C1,5.59783,1.5842,1.23476,3.5657,66.11,-0.2023,-0.0477,0.1547,899.8678,0.096478,-398.62284,-398.616217,-398.615273,-398.653502,25.471,-1364.5785613641,-1371.976892474,-1379.088451971,-1276.554736389 -gdb_4618,OC1=COC(=N)C=N1,5.75551,1.64342,1.27839,1.4639,63.08,-0.2139,-0.0756,0.1384,862.0749,0.084771,-414.674829,-414.668397,-414.667453,-414.705422,24.333,-1248.5979554211,-1255.226960497,-1261.745523989,-1166.908206292 -gdb_4619,c1cc(=O)occ1O,5.68304,1.581,1.2369,4.4606,60.53,-0.2225,-0.0608,0.1617,880.0326,0.084326,-418.526904,-418.520464,-418.51952,-418.557435,24.422,-1316.6487964351,-1323.273408948,-1329.79197244,-1235.280331914 -gdb_4620,c1c(=O)occ(n1)O,5.85296,1.63904,1.28046,3.0254,57.79,-0.2329,-0.0904,0.1425,842.8488,0.072562,-434.576241,-434.570012,-434.569068,-434.606666,23.296,-1199.004036624,-1204.871873283,-1210.79744077,-1123.946430116 -gdb_4621,Cn1ccc(=O)cc1,5.58086,1.53939,1.21633,6.8716,72.51,-0.2119,-0.0104,0.2014,950.9931,0.120997,-362.717876,-362.71082,-362.709876,-362.749435,26.041,-1560.547739537,-1569.4520922471,-1577.749643754,-1459.971852035 -gdb_4622,Cn1ccc(=O)nc1,5.71464,1.59351,1.25595,7.8031,67.68,-0.2288,-0.0273,0.2015,914.4672,0.109196,-378.774585,-378.767621,-378.766676,-378.806296,25.026,-1447.528976074,-1455.6018793591,-1463.305807352,-1353.425843907 -gdb_4623,CN1C=NC(=N)N=C1,5.78306,1.64699,1.29298,7.3129,69.27,-0.2258,-0.0376,0.1882,899.7837,0.10961,-374.92962,-374.922503,-374.921558,-374.962018,24.964,-1383.93972405,-1391.915990949,-1399.619918942,-1289.9075004 -gdb_4624,Cn1cnc(=O)nc1,5.84197,1.64557,1.29698,8.5351,62.76,-0.2454,-0.0456,0.1998,879.717,0.097206,-394.828725,-394.821737,-394.820793,-394.861227,24.079,-1332.89814199,-1340.066804806,-1347.178364303,-1245.668743409 -gdb_4625,N=C1NC(=CO1)C#C,6.88567,1.36194,1.13704,2.8779,68,-0.2004,-0.0242,0.1763,960.8309,0.083551,-377.510959,-377.503825,-377.502881,-377.542315,26.411,-1282.443908354,-1288.633029621,-1295.151593113,-1201.488972264 -gdb_4626,N=C1NC=C(O1)C#C,6.51696,1.40586,1.1564,2.991,70.29,-0.1984,-0.021,0.1774,949.3088,0.083792,-377.512406,-377.505412,-377.504467,-377.543469,26.192,-1283.351913877,-1289.628886404,-1296.146822387,-1202.21311765 -gdb_4627,N=C1NC=C(O1)C#N,6.57841,1.40936,1.16069,4.0706,63.71,-0.2252,-0.0461,0.1791,923.1079,0.073685,-393.613934,-393.6074,-393.606456,-393.644737,23.849,-1198.457476285,-1204.133922699,-1210.059490186,-1123.532901685 -gdb_4628,N=C1OC=C(O1)C#C,6.80871,1.41319,1.17029,3.6122,64.28,-0.2259,-0.0368,0.1891,928.1399,0.071482,-397.379616,-397.373048,-397.372104,-397.410385,24.437,-1212.295932262,-1217.951670879,-1223.877238366,-1137.710212522 -gdb_4629,N=C1OC=C(O1)C#N,6.85818,1.4173,1.17457,4.077,58.06,-0.2543,-0.0636,0.1906,902.3962,0.061136,-413.478297,-413.472095,-413.47115,-413.508898,22.33,-1125.614976547,-1130.611203205,-1135.943147178,-1057.301209262 -gdb_4630,C#Cc1coc(=O)[nH]1,6.96906,1.36247,1.13966,4.3022,62.35,-0.2232,-0.0304,0.1929,939.6014,0.072078,-397.419663,-397.412958,-397.412014,-397.450532,24.807,-1237.425785185,-1242.995555069,-1248.921122556,-1162.902816345 -gdb_4631,C#Cc1c[nH]c(=O)[nH]1,6.68192,1.35671,1.12773,3.1887,67.55,-0.1998,-0.014,0.1858,960.2954,0.084627,-377.550726,-377.543739,-377.542794,-377.581735,26.254,-1307.398058757,-1313.6794238471,-1320.19735983,-1226.225377044 -gdb_4632,C#Cc1c[nH]c(=O)o1,6.62816,1.4075,1.16097,4.5736,64.07,-0.2196,-0.028,0.1916,927.9066,0.072142,-397.420216,-397.413559,-397.412615,-397.451013,24.694,-1237.772797662,-1243.3726879781,-1249.298255465,-1163.204648174 -gdb_4633,C#Cc1coc(=O)o1,6.90787,1.41348,1.17338,4.4622,58.83,-0.246,-0.0445,0.2015,907.5439,0.059703,-417.288087,-417.281752,-417.280807,-417.31871,23.135,-1167.1315994961,-1172.044994966,-1177.376938939,-1099.191827575 -gdb_4634,c1c(oc(=O)o1)C#N,6.95628,1.41752,1.17756,2.9978,52.82,-0.2794,-0.0724,0.207,882.0959,0.049334,-433.385694,-433.379715,-433.378771,-433.416153,21.065,-1079.7766991151,-1084.024307536,-1088.763883013,-1018.111389685 -gdb_4635,N=C1NC=C(O1)C=O,5.3709,1.49467,1.16927,4.8139,64.76,-0.2212,-0.0598,0.1614,930.0882,0.084533,-414.692859,-414.686168,-414.685224,-414.723936,24.377,-1259.911942691,-1266.378422936,-1272.896986428,-1178.525907918 -gdb_4636,N=C1OC=C(O1)C=O,5.56445,1.5007,1.18194,5.0459,58.58,-0.2486,-0.0774,0.1712,910.081,0.071856,-434.556912,-434.550483,-434.549539,-434.58788,23.001,-1186.874915163,-1192.617250022,-1198.542817509,-1112.158046042 -gdb_4637,c1c([nH]c(=O)[nH]1)C=O,5.36204,1.46864,1.15287,4.3522,62.41,-0.2219,-0.0581,0.1638,931.77,0.085498,-414.735211,-414.728577,-414.727633,-414.766201,24.303,-1286.488203859,-1292.990452117,-1299.5090156091,-1205.0475758031 -gdb_4638,c1c(oc(=O)[nH]1)C=O,5.44416,1.49568,1.17333,6.3659,58.37,-0.2463,-0.0677,0.1786,909.6491,0.072679,-434.599108,-434.592669,-434.591725,-434.630026,23.06,-1213.3532849271,-1219.089344696,-1225.014912183,-1138.605040356 -gdb_4639,c1c([nH]c(=O)o1)C=O,5.54354,1.4737,1.16421,3.1432,57.03,-0.2456,-0.0755,0.1702,911.6733,0.072755,-434.601862,-434.595419,-434.594474,-434.632788,23.119,-1215.0814447131,-1220.814994446,-1226.739934424,-1140.338220214 -gdb_4640,c1c(oc(=O)o1)C=O,5.62468,1.50253,1.18577,4.6225,52.96,-0.2747,-0.0855,0.1892,889.3559,0.060056,-454.46467,-454.458458,-454.457514,-454.495506,21.741,-1141.2631684801,-1146.253120048,-1151.5856915301,-1073.201032304 -gdb_4641,Cc1cc(c[nH]1)C#C,6.66533,1.25596,1.06383,3.0428,78.82,-0.1982,0.0185,0.2167,1076.1494,0.118936,-325.542935,-325.535178,-325.534233,-325.574813,29.057,-1587.446540331,-1595.911636741,-1604.208560739,-1487.3268518721 -gdb_4642,Cc1cc(c[nH]1)C#N,6.68263,1.26253,1.06899,6.7056,72.26,-0.2258,-0.0039,0.2219,1046.7888,0.10908,-341.651497,-341.644215,-341.643271,-341.68313,26.554,-1506.9660010451,-1514.839983977,-1522.544539479,-1413.0699468481 -gdb_4643,Cc1cc(co1)C#C,7.07234,1.25819,1.07531,1.0056,74.09,-0.2158,-0.004,0.2118,1053.9561,0.106399,-345.411154,-345.403697,-345.402753,-345.442788,27.604,-1517.0237152971,-1524.7885116631,-1532.493067165,-1423.4884787751 -gdb_4644,Cc1cc(co1)C#N,7.0947,1.26433,1.08032,4.6551,67.84,-0.2438,-0.0279,0.2159,1025.1239,0.096343,-361.517219,-361.510178,-361.509234,-361.548654,25.284,-1434.9762860381,-1442.1129458951,-1449.224505392,-1347.6935491921 -gdb_4645,Cc1[nH]cc(n1)C#C,6.4611,1.33011,1.11068,4.1539,74.35,-0.2101,0.0084,0.2185,1026.7356,0.107373,-341.602777,-341.595221,-341.594277,-341.634701,27.75,-1476.393762565,-1484.095808031,-1491.800363533,-1382.680313487 -gdb_4646,Cc1[nH]cc(n1)C#N,6.48989,1.33668,1.11612,7.5782,67.88,-0.2429,-0.0154,0.2275,998.4585,0.097363,-357.709319,-357.702208,-357.701264,-357.740992,25.368,-1394.645655099,-1401.737761817,-1408.849321314,-1307.152075229 -gdb_4647,Cc1nc(co1)C#C,6.85596,1.32952,1.12134,1.6648,69.63,-0.2298,-0.0151,0.2147,1005.9581,0.094867,-361.472229,-361.464946,-361.464002,-361.503851,26.392,-1406.7446561281,-1413.729458807,-1420.841018304,-1319.579263465 -gdb_4648,Cc1nc(co1)C#N,6.88342,1.33564,1.12644,5.2357,63.47,-0.2642,-0.0402,0.2241,978.3172,0.084681,-377.57614,-377.569256,-377.568312,-377.607561,24.163,-1323.345572483,-1329.691571,-1336.210134492,-1242.431424478 -gdb_4649,C#Cc1cc([nH]c1)N,6.84013,1.26465,1.07153,2.79,74.66,-0.1902,0.0202,0.2104,1041.2361,0.108056,-341.587402,-341.579782,-341.578838,-341.619021,28.779,-1466.74581169,-1474.4076965801,-1482.112252082,-1372.840972367 -gdb_4650,c1c(c[nH]c1N)C#N,6.86014,1.27237,1.07718,6.5633,68.34,-0.2125,-0.0021,0.2104,1011.4667,0.098174,-357.696123,-357.68899,-357.688046,-357.727443,26.319,-1386.365046335,-1393.443347855,-1400.554907352,-1298.649955788 -gdb_4651,C#Cc1cc(oc1)N,7.28525,1.27375,1.08556,2.1011,70.48,-0.193,0.0018,0.1948,1015.7922,0.095463,-361.457481,-361.450171,-361.449226,-361.488745,27.6,-1397.490153396,-1404.4580133321,-1411.56894532,-1310.100112511 -gdb_4652,c1c(coc1N)C#N,7.31154,1.28066,1.09106,5.5398,64.41,-0.2146,-0.0219,0.1927,986.7287,0.08538,-377.563975,-377.557088,-377.556144,-377.595016,25.311,-1315.7119254981,-1322.0560414881,-1328.57460498,-1234.559324073 -gdb_4653,C#Cc1c[nH]c(n1)N,6.61201,1.34839,1.12244,4.0859,70.6,-0.1969,0.0108,0.2077,989.2742,0.0968,-357.651701,-357.644464,-357.643519,-357.682795,27.472,-1358.489841537,-1365.502882121,-1372.613814109,-1270.632933956 -gdb_4654,c1c(nc([nH]1)N)C#N,6.65166,1.35538,1.12819,7.7108,64.29,-0.2231,-0.0126,0.2105,960.9007,0.086746,-373.758585,-373.75179,-373.750845,-373.789454,25.131,-1276.956342149,-1283.357561458,-1289.875497441,-1195.33561901 -gdb_4655,C#Cc1coc(n1)N,7.05982,1.35081,1.135,2.329,65.93,-0.2109,-0.0078,0.2031,966.8793,0.084303,-377.523681,-377.516735,-377.515791,-377.554563,26.203,-1290.427077852,-1296.734170811,-1303.252734303,-1209.174702496 -gdb_4656,c1c(nc(o1)N)C#N,7.09874,1.35768,1.1407,6.05,59.89,-0.2368,-0.0325,0.2043,938.9165,0.074072,-393.628214,-393.621653,-393.620709,-393.658902,24.039,-1207.418304805,-1213.077808476,-1219.003375963,-1132.42156667 -gdb_4657,C#Cc1cc([nH]c1)O,6.96612,1.27074,1.0747,2.1659,69.95,-0.1897,0.018,0.2077,1014.601,0.095435,-361.46573,-361.458352,-361.457408,-361.496947,28.068,-1402.6664751371,-1409.591664461,-1416.703223958,-1315.2469413291 -gdb_4658,c1c(c[nH]c1O)C#N,6.99243,1.27774,1.08033,5.872,63.73,-0.2144,-0.005,0.2094,985.2757,0.085579,-377.574025,-377.567142,-377.566197,-377.604991,25.526,-1322.0183909481,-1328.365016974,-1334.882952957,-1240.818726348 -gdb_4659,C#Cc1c[nH]c(n1)O,6.73117,1.35359,1.12696,2.8213,65.71,-0.2052,0.0058,0.211,964.2191,0.084586,-377.532906,-377.526031,-377.525087,-377.563703,26.169,-1296.2158483771,-1302.567494475,-1309.086057967,-1214.910134756 -gdb_4660,c1c(nc([nH]1)O)C#N,6.7742,1.35993,1.13257,6.3308,59.54,-0.2352,-0.0187,0.2165,936.2925,0.074543,-393.639005,-393.63258,-393.631635,-393.669582,23.769,-1214.189754424,-1219.9345993191,-1225.859539297,-1139.12336279 -gdb_4661,Cc1cc(c[nH]1)C=O,6.93915,1.22233,1.04604,5.0659,72.32,-0.217,-0.0268,0.1902,1079.9824,0.119663,-362.723917,-362.716385,-362.71544,-362.755876,27.232,-1564.338521406,-1572.9441798321,-1581.24110383,-1464.0136375041 -gdb_4662,Cc1cc(co1)C=O,7.25282,1.22962,1.0583,3.6352,67.41,-0.2341,-0.047,0.187,1057.3679,0.106847,-382.589449,-382.582106,-382.581161,-382.621289,26.066,-1492.2295796891,-1500.0652845721,-1507.769212565,-1398.567586349 -gdb_4663,Cc1[nH]cc(n1)C=O,5.24318,1.40405,1.1152,6.9586,68.25,-0.2377,-0.0326,0.2051,1011.7127,0.107961,-378.781205,-378.773873,-378.772929,-378.813141,26.094,-1451.683085654,-1459.525065627,-1467.229621129,-1357.721143012 -gdb_4664,Cc1nc(co1)C=O,5.52366,1.40044,1.12501,4.4861,63.44,-0.254,-0.0521,0.2019,991.5059,0.095266,-398.649091,-398.641945,-398.641,-398.680907,24.925,-1381.051300123,-1388.1214440261,-1395.232376014,-1293.751620534 -gdb_4665,c1c(c[nH]c1N)C=O,7.09407,1.23147,1.05333,5.1464,68.35,-0.2053,-0.0259,0.1795,1044.0199,0.108761,-378.768449,-378.761063,-378.760119,-378.800129,26.96,-1443.67858085,-1451.486675337,-1459.191230839,-1349.555995904 -gdb_4666,c1c(coc1N)C=O,7.42979,1.24531,1.06784,4.5557,63.96,-0.2051,-0.0435,0.1615,1018.245,0.09585,-398.63584,-398.628618,-398.627673,-398.667363,26.089,-1372.736178364,-1379.7586315831,-1386.869563571,-1285.252638638 -gdb_4667,c1c(nc(o1)N)C=O,7.30753,1.31151,1.11298,4.5524,59.36,-0.2279,-0.052,0.176,970.8693,0.084738,-414.704009,-414.697162,-414.696217,-414.735084,24.776,-1266.908668041,-1273.277256882,-1279.795192865,-1185.52137825 -gdb_4668,c1c(c[nH]c1O)C=O,7.208,1.23745,1.05613,4.6313,63.81,-0.2051,-0.0288,0.1763,1016.6798,0.096137,-398.646593,-398.639442,-398.638498,-398.677908,26.226,-1379.4837826411,-1386.550788999,-1393.662348496,-1291.8697210431 -gdb_4669,c1c(nc([nH]1)O)C=O,5.4794,1.42668,1.13195,5.6961,60.09,-0.2306,-0.0362,0.1945,949.36,0.085159,-414.712133,-414.70548,-414.704536,-414.743061,24.463,-1272.006551157,-1278.4968767441,-1285.015440236,-1190.527017543 -gdb_4670,Cc1ccn(c1)C=O,6.81361,1.2867,1.08961,2.7108,72,-0.2254,-0.0333,0.1922,1045.6713,0.119571,-362.726462,-362.719132,-362.718188,-362.758125,26.779,-1565.9355318111,-1574.667947055,-1582.965498562,-1465.424905245 -gdb_4671,Cc1cn(cn1)C=O,7.29258,1.299,1.11016,2.9696,66.98,-0.241,-0.0498,0.1911,1016.1315,0.107968,-378.783896,-378.776681,-378.775736,-378.815556,25.662,-1453.3717123731,-1461.287110899,-1468.991038892,-1359.236577247 -gdb_4672,c1cn(cc1N)C=O,7.02794,1.29821,1.09723,3.6462,69.43,-0.1992,-0.0278,0.1714,1008.3688,0.108769,-378.771755,-378.764646,-378.763701,-378.802916,26.701,-1445.753125604,-1453.735040084,-1461.438968077,-1351.304863487 -gdb_4673,c1c(ncn1C=O)N,7.54937,1.31376,1.12032,3.4107,64.58,-0.207,-0.0449,0.162,977.5432,0.097301,-394.832761,-394.825817,-394.824873,-394.863832,25.527,-1335.430768314,-1342.627041526,-1349.738601023,-1247.303404354 -gdb_4674,c1cn(cc1O)C=O,7.09131,1.30163,1.09977,2.5436,64.35,-0.2131,-0.0345,0.1786,983.6472,0.096143,-398.648191,-398.641255,-398.640311,-398.67927,25.675,-1380.486542023,-1387.688462816,-1394.800022313,-1292.724388301 -gdb_4675,c1c(ncn1C=O)O,7.65149,1.31801,1.12434,1.4957,59.47,-0.2249,-0.0531,0.1718,952.4057,0.085044,-414.712214,-414.70561,-414.704666,-414.743045,24.113,-1272.0573793861,-1278.578452914,-1285.097016406,-1190.516977399 -gdb_4676,Cc1ccc([nH]1)C#C,5.95977,1.32688,1.09265,2.0025,81.59,-0.1934,0.0027,0.196,1053.0685,0.11893,-325.544761,-325.537005,-325.536061,-325.576717,28.927,-1588.592371765,-1597.0580956841,-1605.355647191,-1488.521629008 -gdb_4677,Cc1ccc([nH]1)C#N,5.97723,1.33404,1.09809,4.9778,74.53,-0.2233,-0.0202,0.2032,1024.5245,0.10898,-341.650841,-341.643526,-341.642581,-341.682628,26.513,-1506.5543551411,-1514.4076302761,-1522.111558269,-1412.7549373301 -gdb_4678,Cc1ccc(o1)C#C,5.84372,1.38539,1.12775,1.2162,77.65,-0.2078,-0.0163,0.1915,1015.6303,0.10631,-345.412792,-345.405354,-345.40441,-345.444426,27.506,-1518.0515750391,-1525.8282940761,-1533.532849578,-1424.5163385171 -gdb_4679,Cc1ccc(o1)C#N,5.87172,1.39196,1.13315,5.1787,70.66,-0.2397,-0.0408,0.1988,988.202,0.096213,-361.516351,-361.50932,-361.508376,-361.547821,25.208,-1434.431608226,-1441.5745431731,-1448.68610267,-1347.1708341951 -gdb_4680,Cc1cnc([nH]1)C#C,6.35629,1.34284,1.11635,3.9132,76.82,-0.2114,-0.0127,0.1987,1022.6158,0.107672,-341.600576,-341.593136,-341.592192,-341.632172,27.438,-1475.012615256,-1482.7874517661,-1490.492007268,-1381.0933432261 -gdb_4681,Cc1cnc([nH]1)C#N,6.36013,1.35088,1.12202,6.1124,70.13,-0.2415,-0.0375,0.2039,994.7718,0.097496,-357.703903,-357.696857,-357.695913,-357.735336,25.209,-1391.247066355,-1398.3799611581,-1405.491520655,-1303.602884325 -gdb_4682,Cc1cnc(o1)C#C,6.21145,1.40233,1.15225,2.1539,72.8,-0.2288,-0.0338,0.1951,985.6957,0.095007,-361.46951,-361.462309,-361.461365,-361.500957,26.141,-1405.038459157,-1412.074717574,-1419.186277071,-1317.763252419 -gdb_4683,Cc1cnc(o1)C#N,6.2311,1.40939,1.1577,5.4941,66.25,-0.2607,-0.0606,0.2001,959.1552,0.084648,-377.569792,-377.562952,-377.562008,-377.601074,24.061,-1319.362145351,-1325.735754264,-1332.254317756,-1238.360773595 -gdb_4684,Cc1[nH]c(cn1)C#C,6.52468,1.32329,1.10777,3.1128,76.28,-0.2112,-0.0084,0.2029,1026.7743,0.107596,-341.605347,-341.597805,-341.59686,-341.637245,27.586,-1478.006460695,-1485.717291287,-1493.42121928,-1384.276696383 -gdb_4685,Cc1[nH]c(cn1)C#N,6.53493,1.33041,1.11306,4.2596,69.5,-0.2437,-0.0324,0.2113,998.6408,0.097519,-357.709717,-357.702586,-357.701642,-357.741496,25.246,-1394.895403681,-1401.974960219,-1409.086519716,-1307.468339765 -gdb_4686,Cc1ncc(o1)C#C,6.36973,1.38085,1.1429,1.0856,72.38,-0.2273,-0.0285,0.1988,990.0043,0.094983,-361.474479,-361.467204,-361.46626,-361.506129,26.244,-1408.156551378,-1415.146374129,-1422.257933626,-1321.008728967 -gdb_4687,Cc1ncc(o1)C#N,6.39015,1.38778,1.14831,3.6381,65.63,-0.2626,-0.0542,0.2084,962.849,0.084757,-377.576096,-377.569205,-377.56826,-377.607603,24.037,-1323.317962087,-1329.6595680411,-1336.177504024,-1242.457779856 -gdb_4688,C#Cc1ccc([nH]1)N,6.11546,1.33844,1.10103,2.6039,78.36,-0.1786,0.0095,0.1881,1018.6113,0.108032,-341.589678,-341.582078,-341.581134,-341.621171,28.828,-1468.174022174,-1475.8484572441,-1483.553012746,-1374.190116717 -gdb_4689,c1cc([nH]c1C#N)N,6.14759,1.34636,1.10676,5.9805,71.66,-0.2029,-0.0116,0.1914,989.5458,0.098108,-357.696558,-357.689435,-357.688491,-357.727779,26.436,-1386.63801275,-1393.72258936,-1400.834148857,-1298.860798812 -gdb_4690,C#Cc1ccc(o1)N,5.98477,1.4038,1.13839,2.4284,75.37,-0.1846,-0.004,0.1806,979.7332,0.095432,-361.460668,-361.453402,-361.452457,-361.491852,27.529,-1399.490024579,-1406.485494911,-1413.596426899,-1312.049782974 -gdb_4691,c1cc(oc1C#N)N,6.02169,1.41143,1.14455,6.249,68.56,-0.2113,-0.0269,0.1844,951.6988,0.085429,-377.565536,-377.558735,-377.55779,-377.596459,25.18,-1316.691467047,-1323.0895488111,-1329.607484794,-1235.46481956 -gdb_4692,C#Cc1[nH]c(cn1)N,6.50753,1.35605,1.12543,4.1292,73.71,-0.1961,-0.007,0.1891,987.9533,0.096723,-357.644745,-357.637452,-357.636508,-357.676019,27.297,-1354.124888933,-1361.102789013,-1368.21434851,-1266.380932972 -gdb_4693,c1c([nH]c(n1)C#N)N,6.52365,1.36524,1.13155,6.9196,67.47,-0.2201,-0.0304,0.1897,959.5464,0.086534,-373.748836,-373.741955,-373.741011,-373.779884,25.114,-1270.838756908,-1277.186010443,-1283.704573935,-1189.33035788 -gdb_4694,C#Cc1ncc(o1)N,6.34086,1.42341,1.16385,3.3544,70.94,-0.2023,-0.0233,0.179,949.423,0.084005,-377.516234,-377.509194,-377.50825,-377.547289,26.186,-1285.754018329,-1292.002125442,-1298.520688934,-1204.61020203 -gdb_4695,c1c(oc(n1)C#N)N,6.37174,1.43165,1.17014,6.7447,64.64,-0.2284,-0.0484,0.18,922.2497,0.073698,-393.617869,-393.611222,-393.610278,-393.648691,24.107,-1200.9267242,-1206.532262097,-1212.457829584,-1126.014072271 -gdb_4696,c1c([nH]c(n1)N)C#N,6.77986,1.34463,1.12374,5.2236,66.53,-0.2207,-0.0218,0.1989,962.1383,0.08689,-373.760273,-373.753457,-373.752513,-373.791185,25.102,-1278.015577341,-1284.403618961,-1290.922182453,-1196.421837089 -gdb_4697,C#Cc1cnc(o1)N,6.58257,1.39963,1.15523,1.9726,69.58,-0.2047,-0.0143,0.1905,953.2032,0.084408,-377.527126,-377.520181,-377.519237,-377.558022,26.113,-1292.588846357,-1298.896566825,-1305.415130317,-1211.345256127 -gdb_4698,c1c(oc(n1)N)C#N,6.61705,1.40759,1.16145,5.0286,63.03,-0.2336,-0.038,0.1957,925.377,0.074215,-393.630217,-393.62366,-393.622716,-393.66093,23.929,-1208.675205332,-1214.337219039,-1220.262786526,-1133.694154922 -gdb_4699,C#Cc1ccc([nH]1)O,6.19237,1.34454,1.10468,1.9204,73.17,-0.1839,0.0092,0.1932,993.8452,0.095486,-361.468157,-361.460805,-361.45986,-361.499376,27.915,-1404.1894394801,-1411.1309440381,-1418.241876026,-1316.7711606901 -gdb_4700,c1cc([nH]c1C#N)O,6.22265,1.35171,1.11048,5.635,66.44,-0.2128,-0.0138,0.199,965.3982,0.085628,-377.57445,-377.567605,-377.566661,-377.605404,25.367,-1322.2850822731,-1328.6555536411,-1335.174117133,-1241.0778875651 -gdb_4701,C#Cc1[nH]c(cn1)O,6.57104,1.36384,1.12942,3.2449,68.73,-0.2017,-0.0082,0.1935,962.9051,0.084153,-377.522164,-377.515114,-377.51417,-377.553187,26.375,-1289.475146699,-1295.716978722,-1302.235542214,-1208.311250112 -gdb_4702,C#Cc1cnc([nH]1)O,6.8747,1.34189,1.12274,1.7961,67.71,-0.204,-0.0033,0.2007,966.2839,0.084717,-377.535726,-377.528833,-377.527889,-377.566584,26.053,-1297.985423757,-1304.3257746931,-1310.844338185,-1216.717988185 -gdb_4703,c1c([nH]c(n1)O)C#N,6.89695,1.34935,1.12856,4.0721,61.29,-0.2351,-0.0276,0.2075,938.1631,0.0747,-393.640069,-393.633629,-393.632685,-393.670711,23.63,-1214.857424,-1220.59285626,-1226.518423747,-1139.831820451 -gdb_4704,C#Cc1cnc(o1)O,6.75649,1.39924,1.15918,0.4061,64.2,-0.2209,-0.0229,0.1979,931.4661,0.072311,-397.403167,-397.396604,-397.395659,-397.433838,24.435,-1227.074396721,-1232.733272883,-1238.658212861,-1152.427181099 -gdb_4705,Cc1ccc([nH]1)C=O,6.43994,1.26394,1.06358,4.9284,75.65,-0.2193,-0.0394,0.1798,1065.2701,0.119477,-362.725511,-362.717959,-362.717015,-362.757611,27.211,-1565.338770752,-1573.9318789981,-1582.229430505,-1465.1023656191 -gdb_4706,Cc1ccc(o1)C=O,4.77034,1.49576,1.14682,4.266,70.99,-0.2364,-0.054,0.1825,991.1672,0.106894,-382.593064,-382.585815,-382.58487,-382.62487,25.876,-1494.4980247241,-1502.3927154531,-1510.096643446,-1400.814696078 -gdb_4707,Cc1cnc([nH]1)C=O,6.82404,1.27982,1.085,6.437,71.35,-0.2365,-0.0551,0.1815,1036.6593,0.107913,-378.776984,-378.769658,-378.768714,-378.808829,25.973,-1449.0343701651,-1456.880115192,-1464.584670694,-1355.015324204 -gdb_4708,Cc1cnc(o1)C=O,6.70868,1.32937,1.11724,5.1554,66.76,-0.2544,-0.0732,0.1812,1000.9304,0.095245,-398.646232,-398.639115,-398.638171,-398.677881,24.834,-1379.257251892,-1386.345593556,-1393.457153053,-1291.8527783 -gdb_4709,Cc1[nH]c(cn1)C=O,6.92077,1.27029,1.08053,4.9693,69.87,-0.2383,-0.0516,0.1868,1037.336,0.107891,-378.783702,-378.776226,-378.775282,-378.816288,26.04,-1453.249975627,-1461.001594304,-1468.706149806,-1359.695913835 -gdb_4710,Cc1ncc(o1)C=O,5.14764,1.48326,1.15977,2.2478,65.41,-0.2601,-0.0667,0.1934,967.1614,0.095457,-398.652974,-398.645835,-398.644891,-398.684905,24.717,-1383.48791757,-1390.562454036,-1397.674013533,-1296.260401516 -gdb_4711,c1cc([nH]c1C=O)N,6.60634,1.27592,1.0713,5.9825,73.32,-0.1981,-0.0304,0.1678,1028.829,0.108618,-378.772028,-378.764693,-378.763748,-378.803466,27.151,-1445.924435561,-1453.7645330071,-1461.468461,-1351.649993437 -gdb_4712,c1cc(oc1C=O)N,4.90416,1.51645,1.15933,5.2676,69.6,-0.2077,-0.0399,0.1678,954.3639,0.096207,-398.643887,-398.63693,-398.635985,-398.675033,25.802,-1377.785743287,-1384.974486391,-1392.085418379,-1290.065632668 -gdb_4713,c1c([nH]c(n1)C=O)N,6.98265,1.29312,1.09329,7.2132,69.25,-0.2145,-0.0476,0.1669,1000.1987,0.097019,-394.822424,-394.815315,-394.814371,-394.853727,25.86,-1328.944207781,-1336.036942008,-1343.148501505,-1240.962425909 -gdb_4714,c1c(oc(n1)C=O)N,6.85088,1.34791,1.12736,6.6446,65.91,-0.2229,-0.0616,0.1613,963.4328,0.084338,-414.694901,-414.688016,-414.687072,-414.726003,24.85,-1261.193316069,-1267.538059568,-1274.05662306,-1179.822969021 -gdb_4715,c1c(oc(n1)N)C=O,5.34552,1.50208,1.17326,3.5915,63.56,-0.2301,-0.0514,0.1787,929.8588,0.08497,-414.708497,-414.701732,-414.700788,-414.739526,24.579,-1269.724928433,-1276.144973012,-1282.663536504,-1188.308773228 -gdb_4716,c1cc([nH]c1C=O)O,6.67247,1.28136,1.07494,5.1245,67.67,-0.2087,-0.034,0.1746,1003.4623,0.096217,-398.650243,-398.643209,-398.642265,-398.681402,26.008,-1381.774190491,-1388.9146154021,-1396.026174899,-1294.062237489 -gdb_4717,c1c([nH]c(n1)O)C=O,7.24235,1.29011,1.09505,4.2199,61.82,-0.2296,-0.0482,0.1815,974.226,0.08524,-414.715047,-414.70836,-414.707415,-414.74598,24.353,-1273.8351123831,-1280.3041026641,-1286.822038647,-1192.358716314 -gdb_4718,Cc1cc([nH]c1)C#C,6.71829,1.26128,1.06894,1.5676,80.85,-0.1975,0.0023,0.1998,1073.546,0.11891,-325.54225,-325.534457,-325.533513,-325.574241,29.039,-1587.016696666,-1595.459202752,-1603.756754259,-1486.967916724 -gdb_4719,Cc1cc([nH]c1)C#N,6.69457,1.2691,1.07395,4.602,73.91,-0.2277,-0.021,0.2066,1044.8282,0.108955,-341.648022,-341.640666,-341.639722,-341.679866,26.609,-1504.78540727,-1512.6129545361,-1520.317510038,-1411.021757472 -gdb_4720,Cc1c[nH]c(n1)C#C,6.50076,1.33851,1.11764,3.3026,76.21,-0.2131,-0.013,0.2001,1022.8384,0.107459,-341.600869,-341.593377,-341.592432,-341.632588,27.633,-1475.196475393,-1482.938681435,-1490.642609428,-1381.35438697 -gdb_4721,Cc1c[nH]c(n1)C#N,6.4987,1.34599,1.1228,5.4786,69.64,-0.2427,-0.0383,0.2044,995.4189,0.097292,-357.703933,-357.696843,-357.695898,-357.735467,25.388,-1391.265891625,-1398.371176032,-1405.48210802,-1303.6850880041 -gdb_4722,Cc1cc(oc1)C#C,7.00799,1.27396,1.08524,1.3227,76.71,-0.213,-0.0176,0.1954,1049.662,0.106426,-345.408168,-345.400716,-345.399772,-345.439814,27.52,-1515.149973423,-1522.917907334,-1530.622462836,-1421.622267009 -gdb_4723,Cc1cc(oc1)C#N,6.9807,1.28162,1.09014,5.1289,69.77,-0.2454,-0.0427,0.2027,1021.7622,0.096334,-361.511275,-361.504227,-361.503282,-361.542758,25.226,-1431.2463725421,-1438.378639836,-1445.489571824,-1343.993756128 -gdb_4724,Cc1coc(n1)C#C,6.77206,1.35128,1.13441,1.3315,71.92,-0.2323,-0.035,0.1973,999.7129,0.094967,-361.46761,-361.460404,-361.459459,-361.499049,26.233,-1403.846192057,-1410.879312929,-1417.990244917,-1316.565965247 -gdb_4725,Cc1coc(n1)C#N,6.76149,1.35866,1.13932,5.0461,65.43,-0.2639,-0.0623,0.2016,973.2393,0.084622,-377.567486,-377.56064,-377.559696,-377.598762,24.15,-1317.915109597,-1324.284953456,-1330.803516948,-1236.909972787 -gdb_4726,C#Cc1cc(c[nH]1)N,6.8348,1.27648,1.07711,1.9515,77.61,-0.1803,0.0037,0.184,1036.3712,0.107953,-341.585805,-341.578158,-341.577214,-341.617291,29.086,-1465.743679817,-1473.388621964,-1481.093177466,-1371.755381797 -gdb_4727,c1c(c[nH]c1C#N)N,6.82123,1.28469,1.0825,5.1426,70.86,-0.2028,-0.0193,0.1835,1007.5278,0.098002,-357.691841,-357.684661,-357.683716,-357.723091,26.662,-1383.678052797,-1390.726861394,-1397.837793382,-1295.91903662 -gdb_4728,C#Cc1[nH]cc(n1)N,6.60352,1.35965,1.12913,3.0813,73.49,-0.1892,-0.0114,0.1777,984.9241,0.096743,-357.648666,-357.641421,-357.640476,-357.67978,27.505,-1356.585351722,-1363.593372234,-1370.704304222,-1268.740994321 -gdb_4729,c1c(nc([nH]1)C#N)N,6.61592,1.36743,1.13472,5.675,67.06,-0.2123,-0.036,0.1763,957.3647,0.086576,-373.752148,-373.745328,-373.744383,-373.783037,25.257,-1272.917066716,-1279.3025983,-1285.820534283,-1191.308893757 -gdb_4730,C#Cc1cc(co1)N,7.10397,1.29163,1.09443,2.1867,73.46,-0.1972,-0.0158,0.1814,1012.0052,0.095583,-361.451949,-361.444707,-361.443763,-361.483126,27.423,-1394.018773608,-1401.029304156,-1408.140863653,-1306.57413944 -gdb_4731,c1c(coc1C#N)N,7.08337,1.29984,1.09972,5.8065,66.73,-0.2215,-0.0406,0.1809,984.0114,0.085464,-377.555319,-377.548493,-377.547548,-377.586288,25.16,-1310.280207594,-1316.662601633,-1323.180537616,-1229.082425521 -gdb_4732,C#Cc1nc(co1)N,6.85767,1.37554,1.14715,1.7698,69.16,-0.2068,-0.0332,0.1735,961.154,0.084192,-377.515171,-377.508193,-377.507249,-377.546132,26.116,-1285.086976262,-1291.373988933,-1297.892552425,-1203.884174117 -gdb_4733,c1c(nc(o1)C#N)N,6.85909,1.38347,1.15256,5.5698,62.84,-0.2308,-0.06,0.1709,934.526,0.073831,-393.615452,-393.608849,-393.607905,-393.646206,24.063,-1199.410034947,-1205.04318324,-1210.968750727,-1124.454712406 -gdb_4734,C#Cc1cc(c[nH]1)O,6.93409,1.27722,1.07856,0.6778,72.9,-0.1906,-0.0016,0.189,1012.0655,0.095463,-361.463401,-361.45601,-361.455066,-361.494659,28.009,-1401.205006676,-1408.122038383,-1415.23359788,-1313.811200737 -gdb_4735,c1c(c[nH]c1C#N)O,6.92592,1.28503,1.08392,3.4338,66.28,-0.217,-0.0253,0.1918,983.5126,0.085535,-377.568744,-377.561837,-377.560893,-377.599752,25.526,-1318.704515919,-1325.0360817291,-1331.554645221,-1237.531206697 -gdb_4736,C#Cc1[nH]cc(n1)O,6.68915,1.36412,1.13306,2.5517,68.8,-0.2026,-0.0185,0.1841,960.1578,0.08457,-377.529309,-377.522448,-377.521504,-377.560112,26.095,-1293.958698504,-1300.319129728,-1306.83769322,-1212.656749937 -gdb_4737,c1c(nc([nH]1)C#N)O,6.70788,1.37108,1.13839,4.061,62.44,-0.2295,-0.044,0.1855,933.0819,0.074389,-393.631867,-393.625424,-393.62448,-393.662465,23.813,-1209.710595182,-1215.4441449151,-1221.369712402,-1134.657381237 -gdb_4738,C#Cc1nc(co1)O,6.9559,1.37898,1.15083,0.4111,64.69,-0.2222,-0.0417,0.1805,936.9924,0.071947,-397.394043,-397.387419,-397.386474,-397.424738,24.708,-1221.3490046051,-1226.969602718,-1232.894542696,-1146.716849199 -gdb_4739,c1c(nc(o1)C#N)O,6.96497,1.38577,1.15581,3.6918,58.43,-0.2505,-0.0693,0.1811,910.9971,0.061569,-413.493221,-413.486966,-413.486022,-413.523728,22.617,-1134.9799208631,-1139.942889544,-1145.275461026,-1066.607167732 -gdb_4740,Cc1cc([nH]c1)C=O,6.99473,1.24763,1.06577,2.9414,74.58,-0.2238,-0.0426,0.1812,1065.9241,0.119835,-362.727977,-362.72048,-362.719536,-362.760126,27.012,-1566.886207946,-1575.5138291871,-1583.811380694,-1466.680550754 -gdb_4741,Cc1c[nH]c(n1)C=O,5.19121,1.40984,1.11639,5.7099,70.63,-0.2377,-0.0562,0.1815,1012.5574,0.107755,-378.777177,-378.769832,-378.768888,-378.809143,26.128,-1449.155479402,-1456.9893017581,-1464.69385726,-1355.21236203 -gdb_4742,Cc1cc(oc1)C=O,7.17912,1.25221,1.07333,4.4869,70.11,-0.2419,-0.0566,0.1852,1049.7503,0.107007,-382.587598,-382.580315,-382.579371,-382.619419,25.899,-1491.0680605301,-1498.941415953,-1506.645971455,-1397.394144519 -gdb_4743,Cc1coc(n1)C=O,7.04127,1.31959,1.11903,3.6216,65.48,-0.2576,-0.0748,0.1828,1001.4822,0.095391,-398.646755,-398.639649,-398.638705,-398.678418,24.849,-1379.5854390991,-1386.6806833621,-1393.792242859,-1292.189750633 -gdb_4744,c1c(c[nH]c1C=O)N,7.12441,1.26208,1.07357,3.7217,71.84,-0.1972,-0.0403,0.1569,1027.7607,0.108962,-378.771882,-378.764602,-378.763658,-378.803302,26.993,-1445.832819247,-1453.707429688,-1461.41198519,-1351.547081961 -gdb_4745,c1c(nc([nH]1)C=O)N,5.30069,1.43166,1.1287,5.763,68.81,-0.2077,-0.0527,0.155,974.1576,0.097171,-394.826315,-394.819313,-394.818369,-394.857462,25.911,-1331.3858453,-1338.5457229901,-1345.657282487,-1243.306172024 -gdb_4746,c1c(coc1C=O)N,7.29124,1.26813,1.08165,5.2166,67.31,-0.2164,-0.0547,0.1618,1011.4226,0.096159,-398.631617,-398.624565,-398.623621,-398.662899,25.805,-1370.086207857,-1377.215337606,-1384.326897103,-1282.451438462 -gdb_4747,c1c(nc(o1)C=O)N,7.15073,1.34121,1.13068,4.4168,63.31,-0.2243,-0.0723,0.152,962.2454,0.08464,-414.694677,-414.687839,-414.686894,-414.72576,24.716,-1261.0527540531,-1267.426990475,-1273.944926458,-1179.670484334 -gdb_4748,c1c(c[nH]c1C=O)O,7.21154,1.26372,1.07529,2.4881,67.1,-0.2115,-0.0457,0.1658,1002.6273,0.096469,-398.649172,-398.642159,-398.641214,-398.680339,25.897,-1381.1021283521,-1388.255730952,-1395.36666294,-1293.395195422 -gdb_4749,c1c(nc([nH]1)C=O)O,5.36217,1.43661,1.13305,4.5166,63.84,-0.2249,-0.0602,0.1647,949.4311,0.084995,-414.706681,-414.700049,-414.699105,-414.737561,24.456,-1268.5853720891,-1275.088875365,-1281.607438857,-1187.0757180431 -gdb_4750,c1c(nc(o1)C=O)O,7.24366,1.34436,1.13392,2.8455,58.67,-0.2435,-0.0806,0.163,937.7311,0.072361,-434.572854,-434.566354,-434.56541,-434.603695,23.308,-1196.8786636411,-1202.576445361,-1208.502012848,-1122.0821008771 -gdb_4751,Cn1ccc(c1)C#C,6.52424,1.29318,1.08686,3.1257,78.97,-0.202,0.0165,0.2185,1055.5507,0.118998,-325.533012,-325.5253,-325.524356,-325.565136,28.454,-1581.219768524,-1589.713102839,-1598.010654346,-1481.254447279 -gdb_4752,Cn1ccc(c1)C#N,6.50196,1.30223,1.09255,6.7567,72.24,-0.232,-0.0047,0.2273,1026.121,0.109133,-341.641509,-341.634252,-341.633308,-341.673432,25.997,-1500.698441153,-1508.5881118101,-1516.292667312,-1406.984364566 -gdb_4753,Cn1cc(nc1)C#C,6.99022,1.3091,1.11035,4.5293,74.5,-0.2142,0.0046,0.2189,1025.3779,0.107701,-341.590678,-341.583205,-341.582261,-341.622634,27.034,-1468.801531174,-1476.555659887,-1484.260215389,-1375.108162384 -gdb_4754,Cn1cc(nc1)C#N,6.95919,1.31814,1.11606,7.8544,67.84,-0.2485,-0.0188,0.2297,996.7673,0.097646,-357.697006,-357.689938,-357.688994,-357.728852,24.716,-1386.919136782,-1394.038226387,-1401.149785884,-1299.534115969 -gdb_4755,Cn1ccc(c1)C=O,6.79604,1.25444,1.06618,5.9095,72.68,-0.2272,-0.0243,0.2029,1060.4966,0.119621,-362.714456,-362.70691,-362.705966,-362.746985,26.722,-1558.401658757,-1566.998532057,-1575.296083564,-1458.434454985 -gdb_4756,Cn1cc(nc1)C=O,7.2118,1.27083,1.08787,7.3756,68.27,-0.2391,-0.0354,0.2037,1032.0622,0.108105,-378.76879,-378.761421,-378.760477,-378.801227,25.487,-1443.892561419,-1451.711323559,-1459.415879061,-1350.245000786 -gdb_4757,Cc1coc(=NC)[nH]1,6.70186,1.29523,1.10038,3.5713,70.61,-0.1828,0.0367,0.2195,1078.4152,0.12966,-379.946711,-379.938127,-379.937183,-379.980323,29.809,-1555.196970294,-1564.030414487,-1572.920961999,-1448.915770964 -gdb_4758,CN=c1[nH]c(co1)N,6.75293,1.31297,1.11151,4.0331,66.85,-0.1791,0.0483,0.2274,1040.1251,0.119306,-395.989996,-395.981925,-395.980981,-396.022567,29.157,-1433.754526015,-1442.020702072,-1450.318253579,-1333.197463783 -gdb_4759,CN=c1[nH]c(co1)O,6.85317,1.31707,1.11273,3.8299,62.22,-0.1817,0.0435,0.2252,1015.3843,0.106156,-415.866103,-415.857875,-415.856931,-415.899336,28.715,-1368.281491973,-1375.560596373,-1383.265151875,-1274.877404832 -gdb_4760,Cc1c[nH]c(=NC)o1,4.47434,1.53023,1.15699,3.3022,70.72,-0.1817,0.0364,0.2181,1027.9647,0.129684,-379.9483,-379.939758,-379.938814,-379.981937,29.726,-1556.194082095,-1565.053881666,-1573.944429178,-1449.92857049 -gdb_4761,CN=c1[nH]cc(o1)N,4.54135,1.55405,1.17009,3.9597,66.96,-0.1716,0.0535,0.2251,991.8745,0.119046,-395.99154,-395.983339,-395.982395,-396.024428,29.344,-1434.723399911,-1442.907999798,-1451.205551305,-1334.365258032 -gdb_4762,CN=c1[nH]cc(o1)O,4.60011,1.55053,1.17029,1.997,62.43,-0.181,0.0514,0.2324,970.816,0.106211,-415.868926,-415.860765,-415.859821,-415.901953,28.515,-1370.05294988,-1377.374097383,-1385.078652885,-1276.519595885 -gdb_4763,Cc1coc(=NC)o1,6.64087,1.3315,1.12459,3.3431,66.59,-0.2082,0.0245,0.2326,1049.2774,0.117679,-399.819713,-399.811664,-399.81072,-399.853181,27.942,-1487.775520807,-1496.056129571,-1504.353681078,-1388.141524314 -gdb_4764,CN=c1occ(o1)N,6.78963,1.33713,1.13174,2.5057,62.56,-0.2102,0.0221,0.2323,1016.2523,0.106613,-415.864258,-415.856265,-415.855321,-415.897909,27.635,-1367.1237378681,-1374.550306883,-1382.254862385,-1273.981949489 -gdb_4765,CN=c1occ(o1)O,6.79177,1.3553,1.13782,1.7753,58.18,-0.2044,0.0454,0.2498,986.7898,0.093858,-435.740609,-435.732638,-435.731694,-435.774046,26.997,-1301.8038160221,-1308.355637491,-1315.467196988,-1215.26530485 -gdb_4766,Cc1cc([nH]c1)CO,6.06009,1.18299,1.0403,0.7733,72.73,-0.1986,0.0358,0.2344,1136.9757,0.143052,-363.901216,-363.892974,-363.89203,-363.934265,30.037,-1675.252619683,-1685.189852207,-1694.673395724,-1562.240758819 -gdb_4767,Cc1c[nH]c(n1)CO,6.4383,1.25835,1.072,2.9029,68.05,-0.2052,0.0386,0.2438,1084.7783,0.131241,-379.963948,-379.955772,-379.954828,-379.997011,29.036,-1566.0133429271,-1575.1028107921,-1583.993358304,-1459.387641156 -gdb_4768,Cc1coc(n1)CN,4.60365,1.40941,1.09975,1.714,66.83,-0.2314,0.0111,0.2424,1066.6708,0.131598,-379.957032,-379.948955,-379.94801,-379.990221,28.505,-1561.6734906831,-1570.825081939,-1579.715001942,-1455.126855046 -gdb_4769,Cc1cc(oc1)CO,4.9214,1.29662,1.05246,1.5079,68.14,-0.2147,0.0185,0.2332,1100.9877,0.130368,-383.768265,-383.760255,-383.759311,-383.801104,28.778,-1604.095609119,-1613.289870987,-1622.1804184991,-1497.689535498 -gdb_4770,Cc1coc(n1)CO,4.59276,1.45133,1.11813,2.7234,63.55,-0.2389,0.0026,0.2415,1028.7965,0.118691,-399.835056,-399.827124,-399.82618,-399.868005,27.701,-1497.4033913941,-1505.7574187111,-1514.0549702181,-1397.44371773 -gdb_4771,CCc1cc(c[nH]1)C,5.41812,1.18738,1.05593,1.6867,79.98,-0.1898,0.0512,0.241,1188.3876,0.166056,-327.978773,-327.970106,-327.969162,-328.012337,31.712,-1860.253568045,-1871.7018422411,-1882.371377768,-1734.4499362161 -gdb_4772,CCc1cc(co1)C,5.76952,1.20283,1.07402,0.6057,75.79,-0.2072,0.0279,0.2351,1159.436,0.153713,-347.850078,-347.841761,-347.840816,-347.883184,30.202,-1791.767235785,-1802.5465853871,-1812.6224974,-1672.4137689671 -gdb_4773,CCc1cc(c[nH]1)N,5.4399,1.20254,1.06553,1.7346,76.33,-0.1691,0.0534,0.2225,1148.9617,0.155055,-344.022069,-344.01349,-344.012545,-344.055393,31.767,-1738.818026365,-1749.4323411001,-1759.508253113,-1619.241166343 -gdb_4774,CCc1cc(co1)N,5.84834,1.21695,1.08105,1.4957,72.19,-0.1873,0.0318,0.219,1120.7969,0.142881,-363.893707,-363.88558,-363.884636,-363.926441,30.085,-1670.5406546021,-1680.5500506611,-1690.033594178,-1557.3311284031 -gdb_4775,CCc1cc(c[nH]1)O,5.49472,1.20267,1.06609,1.9,71.86,-0.1797,0.0481,0.2278,1123.8479,0.142518,-363.90002,-363.891654,-363.89071,-363.933199,30.78,-1674.502118919,-1684.3615403271,-1693.845083844,-1561.5718342251 -gdb_4776,CCc1cc(co1)O,5.90202,1.21764,1.08231,2.0019,67.89,-0.1984,0.025,0.2234,1095.8809,0.130184,-383.770175,-383.76217,-383.761226,-383.802915,29.164,-1605.2941513091,-1614.4915507221,-1623.382098234,-1498.825954297 -gdb_4777,CCc1[nH]cc(n1)C,4.44284,1.38612,1.09802,3.0634,75.34,-0.2057,0.0413,0.247,1115.6372,0.154683,-344.043651,-344.035211,-344.034267,-344.077539,30.389,-1752.360925603,-1763.0624640891,-1773.139003611,-1633.137980657 -gdb_4778,CCc1nc(co1)C,5.64006,1.27039,1.12226,1.046,71.27,-0.2268,0.0137,0.2405,1107.1733,0.14229,-363.915636,-363.907486,-363.906542,-363.948859,29.031,-1684.301299463,-1694.296262815,-1703.779806332,-1571.398625165 -gdb_4779,CCc1nc(co1)N,5.7133,1.29009,1.13237,1.3704,67.85,-0.1967,0.0168,0.2135,1067.6646,0.131551,-379.962675,-379.954743,-379.953799,-379.995527,28.889,-1565.21452397,-1574.457104031,-1583.347651543,-1458.4564178 -gdb_4780,CCc1[nH]cc(n1)O,4.6538,1.38201,1.12174,2.8274,67.78,-0.1923,0.0358,0.228,1053.838,0.131787,-379.971876,-379.964031,-379.963087,-380.004859,28.911,-1570.988234279,-1580.285407623,-1589.175955135,-1464.312331788 -gdb_4781,CCc1nc(co1)O,5.76106,1.29355,1.13618,1.1878,63.66,-0.213,0.0082,0.2213,1042.428,0.119255,-399.841992,-399.834386,-399.833442,-399.874647,27.562,-1501.755793818,-1510.314389069,-1518.611940576,-1401.611632508 -gdb_4782,Cc1cc([nH]c1)NC,5.51804,1.22946,1.08265,1.3046,76.44,-0.1805,0.0563,0.2368,1141.6766,0.154813,-344.015697,-344.007108,-344.006164,-344.049194,31.141,-1734.819539017,-1745.4275786621,-1755.504118184,-1615.351238052 -gdb_4783,Cc1cc(oc1)NC,6.60103,1.23754,1.07047,1.4289,73.34,-0.1751,0.046,0.2211,1121.5928,0.142296,-363.889257,-363.880918,-363.879974,-363.922291,30.072,-1667.748239552,-1677.6246037031,-1687.10814722,-1554.726966053 -gdb_4784,CNc1cc(c[nH]1)N,5.58553,1.24318,1.08986,1.6413,72.76,-0.1649,0.0578,0.2228,1103.8544,0.143839,-360.058998,-360.050512,-360.049568,-360.092199,31.169,-1613.387134882,-1623.1706277011,-1632.654171218,-1500.11046522 -gdb_4785,CNc1cc(co1)N,6.71413,1.25367,1.07727,1.0743,69.59,-0.1654,0.0531,0.2185,1082.6263,0.131481,-379.933297,-379.925141,-379.924197,-379.965897,30,-1546.779564568,-1555.881582613,-1564.772130125,-1439.86332613 -gdb_4786,CNc1cc(c[nH]1)O,5.56995,1.24757,1.09273,2.0495,68.29,-0.1752,0.0519,0.2271,1078.1031,0.131249,-379.936893,-379.9286,-379.927656,-379.969975,30.202,-1549.036086932,-1558.0521362441,-1566.942683756,-1442.422307832 -gdb_4787,CNc1cc(co1)O,6.81667,1.25431,1.07644,2.8398,65.22,-0.172,0.0477,0.2197,1058.0866,0.118707,-399.809907,-399.801819,-399.800875,-399.842576,29.171,-1481.622167553,-1489.8783034661,-1498.175854973,-1381.486791369 -gdb_4788,Cc1coc(n1)NC,6.65106,1.3007,1.10967,1.6221,68.74,-0.194,0.0389,0.2328,1073.8753,0.131105,-379.960758,-379.952653,-379.951709,-379.993372,28.833,-1564.011589217,-1573.145610221,-1582.036157733,-1457.104135905 -gdb_4789,CNc1nc(co1)N,6.73372,1.32136,1.11991,1.937,65.1,-0.1766,0.0456,0.2222,1034.2811,0.12032,-396.008061,-396.000133,-395.999188,-396.040281,28.773,-1445.0904761,-1453.446385944,-1461.743309942,-1344.313158209 -gdb_4790,CNc1[nH]cc(n1)O,6.45564,1.30306,1.10156,3.6378,64.53,-0.1712,0.0591,0.2304,1037.3392,0.120237,-396.013551,-396.005634,-396.00469,-396.04575,29.007,-1448.53550051,-1456.898312953,-1465.19586446,-1347.74500493 -gdb_4791,CNc1nc(co1)O,6.81795,1.32485,1.12231,2.5641,60.82,-0.1876,0.0388,0.2264,1009.103,0.108005,-415.887704,-415.880084,-415.87914,-415.919682,27.502,-1381.836313882,-1389.496943754,-1397.201499256,-1287.644702946 -gdb_4792,Cc1cc([nH]c1)OC,4.94097,1.36282,1.0827,1.0938,72.07,-0.177,0.0662,0.2432,1093.7528,0.142311,-363.893083,-363.884756,-363.883812,-363.925771,30.315,-1670.149088986,-1680.032983245,-1689.516526762,-1556.910697373 -gdb_4793,Cc1cc(oc1)OC,6.88261,1.27309,1.08902,0.7803,68.71,-0.1899,0.0422,0.2321,1083.7046,0.129738,-383.763415,-383.755274,-383.75433,-383.796641,28.849,-1601.0521904691,-1610.1642486581,-1619.05479617,-1494.8889628311 -gdb_4794,COc1cc(c[nH]1)N,5.00344,1.38047,1.09127,1.2867,68.31,-0.162,0.0719,0.234,1056.5594,0.131205,-379.93638,-379.928055,-379.927111,-379.968914,30.435,-1548.714174815,-1557.710143839,-1566.600691351,-1441.756520783 -gdb_4795,COc1cc(co1)N,6.97166,1.28946,1.09746,1.1859,65.01,-0.178,0.0494,0.2274,1044.9119,0.118914,-399.807679,-399.799727,-399.798783,-399.840357,28.782,-1480.2240775011,-1488.565554638,-1496.863106145,-1380.094348898 -gdb_4796,COc1cc(c[nH]1)O,5.06595,1.37936,1.0917,2.1848,63.98,-0.1699,0.0672,0.2372,1032.7932,0.118538,-399.81409,-399.805888,-399.804944,-399.846642,29.547,-1484.2470377001,-1492.4316375871,-1500.729189094,-1384.038242963 -gdb_4797,Cc1c[nH]c(n1)OC,4.69443,1.48964,1.14699,1.8886,67.73,-0.1942,0.0568,0.251,1031.2042,0.131091,-379.963967,-379.955865,-379.954921,-379.996515,28.946,-1566.0252655981,-1575.1611691291,-1584.051716641,-1459.076396692 -gdb_4798,Cc1coc(n1)OC,6.85343,1.34147,1.13788,2.5329,64.13,-0.2145,0.0302,0.2447,1033.6868,0.118626,-399.830731,-399.822925,-399.821981,-399.863136,27.449,-1494.689414969,-1503.12250842,-1511.420059927,-1394.388376409 -gdb_4799,COc1[nH]cc(n1)N,4.74575,1.51737,1.15984,1.7287,64.11,-0.1709,0.0621,0.2329,992.9811,0.120194,-396.010524,-396.002521,-396.001577,-396.042777,28.954,-1446.636030767,-1454.944877436,-1463.242428943,-1345.879420673 -gdb_4800,COc1nc(co1)N,6.93423,1.3642,1.14968,2.2661,60.56,-0.1912,0.0372,0.2284,993.9115,0.107863,-415.878365,-415.870753,-415.869809,-415.910336,27.372,-1375.976007331,-1383.641657275,-1391.346212777,-1281.780003832 -gdb_4801,COc1[nH]cc(n1)O,4.80484,1.51968,1.163,2.0757,59.89,-0.1832,0.0565,0.2396,969.1998,0.107953,-415.891105,-415.88347,-415.882526,-415.923024,27.667,-1383.970471991,-1391.621689228,-1399.32624473,-1289.741838024 -gdb_4802,COc1nc(co1)O,7.00899,1.36772,1.15278,2.0848,56.34,-0.2052,0.0294,0.2345,968.9888,0.095594,-435.757725,-435.750446,-435.749502,-435.789437,26.022,-1312.544260066,-1319.5303177631,-1326.64187726,-1224.9232958691 -gdb_4803,c1c(c[nH]c1CO)N,6.17214,1.19493,1.04554,1.8898,69.16,-0.1758,0.0374,0.2133,1098.866,0.132119,-379.944455,-379.936353,-379.935409,-379.977075,30.045,-1553.78130999,-1562.917213521,-1571.807761033,-1446.877621732 -gdb_4804,c1c(nc([nH]1)CO)N,6.52018,1.27492,1.08076,2.3448,64.67,-0.1776,0.0393,0.2169,1045.8651,0.120515,-396.011062,-396.003109,-396.002165,-396.043543,28.896,-1446.973630609,-1455.313852728,-1463.611404235,-1346.360092567 -gdb_4805,c1c(coc1CO)N,4.98871,1.31203,1.06225,2.5467,64.71,-0.1939,0.0213,0.2152,1062.6667,0.119542,-399.811999,-399.804188,-399.803244,-399.844429,28.678,-1482.934916381,-1491.364872287,-1499.662423794,-1382.649565546 -gdb_4806,c1c(nc(o1)CO)N,4.64967,1.478,1.13104,2.9629,60.15,-0.2084,0.0065,0.2148,990.1216,0.107897,-415.881975,-415.87424,-415.873296,-415.914537,27.62,-1378.2413148211,-1385.829781158,-1393.53433666,-1284.416169141 -gdb_4807,[NH3+]CC1=CC([O-])=CO1,5.67499,0.84043,0.73485,7.3182,79.69,-0.1896,-0.1091,0.0805,1495.7584,0.113196,-399.763237,-399.753055,-399.752111,-399.803094,32.998,-1452.3363225231,-1459.2784545901,-1467.5760060971,-1356.7114810311 -gdb_4808,c1c(nc(o1)CN)N,5.57656,1.29899,1.14076,2.4654,64.3,-0.2008,0.0087,0.2095,1035.8518,0.121055,-396.003249,-395.995483,-395.994539,-396.036023,28.258,-1442.070902792,-1450.528469094,-1458.826020601,-1341.641224887 -gdb_4809,c1c(nc(o1)CN)O,6.16829,1.29404,1.12536,1.8164,59.9,-0.2158,0.0046,0.2204,1016.304,0.108481,-415.879777,-415.872294,-415.87135,-415.912048,27.022,-1376.862050039,-1384.608648644,-1392.313204146,-1282.85429924 -gdb_4810,c1c(c[nH]c1CO)O,6.27441,1.19576,1.04501,0.9857,64.74,-0.187,0.0328,0.2199,1073.6563,0.11955,-399.822284,-399.814391,-399.813446,-399.854719,29.056,-1489.3888464461,-1497.767346614,-1506.064270612,-1389.106633156 -gdb_4811,c1c(nc([nH]1)CO)O,6.60791,1.27951,1.08337,3.2586,60.29,-0.1914,0.0337,0.2251,1019.589,0.108278,-415.892022,-415.884421,-415.883477,-415.924232,27.587,-1384.545897744,-1392.218450287,-1399.9230057891,-1290.499868896 -gdb_4812,c1c(nc(o1)CO)O,4.7268,1.47296,1.13184,1.049,56.02,-0.225,-0.0023,0.2227,968.4501,0.095457,-435.760401,-435.752905,-435.751961,-435.792934,26.39,-1314.22347415,-1321.073362394,-1328.184921891,-1227.117694842 -gdb_4813,CCc1ccn(c1)C,5.33936,1.20924,1.07013,1.9326,79.79,-0.1968,0.0477,0.2445,1172.7101,0.16611,-327.968906,-327.960311,-327.959367,-328.002699,31.031,-1854.061936742,-1865.555391586,-1876.224927113,-1728.4020044741 -gdb_4814,CCc1cn(cn1)C,5.83517,1.22657,1.09445,3.6016,75.45,-0.2128,0.0356,0.2484,1137.7563,0.155012,-344.032145,-344.023814,-344.02287,-344.065553,29.648,-1745.140807049,-1755.9107440161,-1765.987283538,-1625.6166577831 -gdb_4815,Cn1ccc(c1)CO,4.66162,1.33217,1.06827,2.9779,72.09,-0.203,0.0387,0.2417,1097.4103,0.14297,-363.890041,-363.881806,-363.880861,-363.923335,29.547,-1668.240206608,-1678.181831695,-1687.664747703,-1555.382085449 -gdb_4816,Cn1cc(nc1)CO,4.94689,1.36589,1.08492,2.2895,67.69,-0.2113,0.0378,0.2491,1066.5069,0.131292,-379.950921,-379.942685,-379.941741,-379.984613,28.481,-1557.838783184,-1566.890600509,-1575.781148021,-1451.607784574 -gdb_4817,CNc1ccn(c1)C,6.40419,1.22701,1.04965,1.5817,77.31,-0.165,0.0517,0.2167,1143.7345,0.154634,-344.005267,-343.996642,-343.995698,-344.039402,30.88,-1728.274620147,-1738.860069468,-1748.93660899,-1609.206669924 -gdb_4818,CNc1cn(cn1)C,5.1234,1.37525,1.10419,2.9219,72.66,-0.1762,0.041,0.2172,1080.0663,0.143709,-360.073751,-360.065539,-360.064595,-360.106537,29.414,-1622.644775159,-1632.600205444,-1642.083748961,-1509.107689262 -gdb_4819,Cn1ccc(c1)OC,6.55911,1.26017,1.07155,1.5727,72.94,-0.1812,0.0464,0.2277,1105.6305,0.142279,-363.880521,-363.872228,-363.871284,-363.913883,29.569,-1662.266320928,-1672.171550493,-1681.65509401,-1549.450870381 -gdb_4820,Cn1cc(nc1)OC,7.03696,1.29134,1.10631,2.8399,68.74,-0.1917,0.0328,0.2245,1065.7767,0.131312,-379.948782,-379.940768,-379.939824,-379.981531,28.141,-1556.496541433,-1565.687665756,-1574.578213268,-1449.6738018361 -gdb_4821,Cc1ccc([nH]1)CO,4.35549,1.3967,1.09311,2.0304,73.57,-0.1877,0.0397,0.2274,1083.5379,0.142838,-363.901108,-363.892858,-363.891913,-363.93405,30.042,-1675.1848487111,-1685.1170611631,-1694.599977171,-1562.1058443841 -gdb_4822,Cc1ccc(o1)CO,4.45834,1.39132,1.12977,1.9194,68.84,-0.2135,0.0131,0.2266,1054.5722,0.130333,-383.772959,-383.76494,-383.763996,-383.805815,28.764,-1607.0411363651,-1616.2297506521,-1625.120298164,-1500.6457303971 -gdb_4823,Cc1cnc(o1)CN,4.67349,1.38963,1.15445,2.5465,68.12,-0.2259,0.005,0.2309,1048.9811,0.131876,-379.957645,-379.949688,-379.948744,-379.990659,28.275,-1562.0581537001,-1571.285046036,-1580.175593548,-1455.401703988 -gdb_4824,Cc1cnc([nH]1)CO,4.52374,1.43648,1.11253,3.2218,68.36,-0.2041,0.0351,0.2392,1049.5339,0.131524,-379.963269,-379.955187,-379.954243,-379.996127,28.793,-1565.5872643161,-1574.7357180271,-1583.626265539,-1458.8329232 -gdb_4825,Cc1cnc(o1)CO,6.55608,1.27827,1.08413,3.3044,64.21,-0.2361,0.0016,0.2377,1058.0773,0.11875,-399.836626,-399.828703,-399.827758,-399.869488,27.587,-1498.3885805241,-1506.7482554221,-1515.04517942,-1398.374313577 -gdb_4826,Cc1[nH]c(cn1)CO,4.77788,1.34133,1.10305,2.0378,68.48,-0.2155,0.0223,0.2377,1066.4404,0.131752,-379.964915,-379.956892,-379.955948,-379.997929,28.636,-1566.6201441301,-1575.805620872,-1584.696168384,-1459.963694418 -gdb_4827,Cc1ncc(o1)CO,4.78043,1.38085,1.14019,1.8862,64.25,-0.2362,-0.0002,0.236,1031.4326,0.118976,-399.83523,-399.827362,-399.826418,-399.868056,27.558,-1497.5125779601,-1505.906765853,-1514.20431736,-1397.4757206891 -gdb_4828,CCc1ccc([nH]1)C,4.49296,1.30221,1.08689,1.8294,80.42,-0.1854,0.0481,0.2334,1153.5979,0.166059,-327.980814,-327.972178,-327.971234,-328.014331,31.595,-1861.5343139141,-1873.0020408891,-1883.671576416,-1735.7011891621 -gdb_4829,CCc1ccc(o1)C,4.30312,1.39894,1.13177,0.1285,76.35,-0.2017,0.0265,0.2282,1102.7218,0.153629,-347.854034,-347.84574,-347.844795,-347.887101,30.152,-1794.2496613891,-1805.043443698,-1815.119355711,-1674.87172172 -gdb_4830,CCc1ccc([nH]1)N,4.56009,1.31306,1.09297,1.3875,76.38,-0.177,0.0544,0.2315,1120.3562,0.155196,-344.025028,-344.016516,-344.015571,-344.05836,31.278,-1740.6748254961,-1751.3311833341,-1761.407095347,-1621.1029855461 -gdb_4831,CCc1ccc(o1)N,4.39392,1.41295,1.14058,1.3866,73.1,-0.1768,0.0409,0.2178,1068.0863,0.142722,-363.899811,-363.891656,-363.890712,-363.932549,30.054,-1674.3709695381,-1684.3627953451,-1693.846338862,-1561.1639533751 -gdb_4832,CCc1ccc([nH]1)O,4.60697,1.3221,1.09679,0.807,71.99,-0.1742,0.0604,0.2347,1093.2298,0.142589,-363.903689,-363.89542,-363.894475,-363.936524,30.608,-1676.8044494401,-1686.7247392211,-1696.207655229,-1563.6583016501 -gdb_4833,CCc1cnc(o1)C,4.59854,1.39125,1.14477,1.7932,71.71,-0.224,0.0126,0.2366,1078.0571,0.142339,-363.917206,-363.90907,-363.908125,-363.950241,28.92,-1685.286488593,-1695.290237071,-1704.773153079,-1572.2658426031 -gdb_4834,CCc1cnc(o1)N,4.73063,1.40483,1.15552,1.97,68.28,-0.1993,0.0314,0.2307,1042.3758,0.131796,-379.967938,-379.960138,-379.959194,-380.000257,28.646,-1568.517103837,-1577.842515086,-1586.733062598,-1461.42453537 -gdb_4835,CCc1cnc([nH]1)O,4.98077,1.32035,1.11273,2.2955,67.33,-0.1962,0.0498,0.2461,1065.7271,0.131959,-379.973239,-379.965472,-379.964527,-380.005546,28.727,-1571.843529046,-1581.189648092,-1590.079568095,-1464.743430471 -gdb_4836,CCc1cnc(o1)O,4.82729,1.40539,1.1599,0.767,63.65,-0.2159,0.0257,0.2417,1019.7811,0.119678,-399.845615,-399.838185,-399.83724,-399.877681,27.118,-1504.0292589251,-1512.6982957601,-1520.995219758,-1403.515494814 -gdb_4837,CCc1ncc(o1)C,4.53463,1.40962,1.15401,1.7938,71.7,-0.2238,0.0126,0.2364,1073.6756,0.142397,-363.917048,-363.908929,-363.907985,-363.95018,28.895,-1685.187342171,-1695.201758302,-1704.685301819,-1572.227564554 -gdb_4838,CCc1ncc(o1)N,4.61685,1.42685,1.16345,2.5795,68.64,-0.1958,0.025,0.2208,1038.5167,0.131447,-379.961985,-379.954022,-379.953078,-379.994736,28.792,-1564.7815427601,-1574.0046700421,-1582.895217554,-1457.960058181 -gdb_4839,CCc1[nH]c(cn1)O,4.88091,1.33224,1.12173,2.5983,67.63,-0.1932,0.0457,0.2389,1062.0963,0.131327,-379.964251,-379.956206,-379.955261,-379.99732,29.184,-1566.203478154,-1575.3751496981,-1584.265069701,-1459.581541437 -gdb_4840,Cc1ccc([nH]1)NC,4.85597,1.30974,1.10886,1.2903,76.94,-0.1781,0.0524,0.2305,1116.9229,0.154862,-344.01757,-344.00904,-344.008096,-344.050923,30.987,-1735.994863374,-1746.6399260501,-1756.716465572,-1616.436201113 -gdb_4841,Cc1ccc(o1)NC,4.3199,1.49797,1.14667,1.1899,73.94,-0.172,0.042,0.214,1055.0073,0.142282,-363.892526,-363.884222,-363.883277,-363.925631,29.875,-1669.799566473,-1679.6978934391,-1689.180809447,-1556.822846113 -gdb_4842,CNc1ccc(o1)N,4.42629,1.49628,1.1516,1.9716,69.81,-0.1735,0.0408,0.2143,1025.5811,0.131335,-379.937173,-379.929013,-379.928069,-379.970067,29.561,-1549.211789452,-1558.311297461,-1567.201844973,-1442.48003866 -gdb_4843,CNc1ccc([nH]1)O,5.11021,1.30915,1.11628,0.2139,68.35,-0.1711,0.0627,0.2338,1061.0461,0.131271,-379.940044,-379.931832,-379.930888,-379.973028,30.04,-1551.013367791,-1560.080245332,-1568.970792844,-1444.338092809 -gdb_4844,Cc1ncc(o1)NC,4.65771,1.47721,1.15984,2.6091,69.5,-0.1905,0.0259,0.2164,1032.2745,0.131022,-379.95504,-379.946935,-379.945991,-379.988002,28.607,-1560.423492755,-1569.557513759,-1578.448061271,-1453.734412575 -gdb_4845,CNc1cnc(o1)N,5.03486,1.41963,1.17847,2.6589,64.87,-0.2012,0.0295,0.2307,1006.265,0.120324,-396.005013,-395.997274,-395.99633,-396.037327,28.177,-1443.177828668,-1451.652337713,-1459.94988922,-1342.459496623 -gdb_4846,CNc1cnc([nH]1)O,5.43394,1.32209,1.13616,2.0174,63.84,-0.189,0.0529,0.2419,1030.4213,0.120638,-396.009195,-396.001474,-396.00053,-396.041576,28.2,-1445.802071306,-1454.287875513,-1462.58542702,-1345.125782364 -gdb_4847,CNc1cnc(o1)O,5.12511,1.42279,1.18218,1.0884,60.37,-0.2185,0.0232,0.2417,983.812,0.108209,-415.883086,-415.875722,-415.874778,-415.915127,26.637,-1378.93847732,-1386.759749496,-1394.464304998,-1284.786399451 -gdb_4848,Cc1cnc(o1)NC,6.49677,1.30674,1.10562,1.886,69.46,-0.1917,0.0352,0.2269,1075.6951,0.13118,-379.962518,-379.954429,-379.953485,-379.995046,28.702,-1565.116005057,-1574.260066205,-1583.150613717,-1458.154585971 -gdb_4849,CNc1ncc(o1)N,6.64433,1.31105,1.11177,2.9078,65.29,-0.1936,0.0337,0.2273,1042.6856,0.120176,-396.0068,-395.99885,-395.997906,-396.039136,28.443,-1444.299187251,-1452.641291897,-1460.938843404,-1343.594660404 -gdb_4850,CNc1[nH]c(cn1)O,4.9549,1.41167,1.1337,2.3087,64.34,-0.1731,0.0607,0.2338,1017.4576,0.120106,-396.004589,-395.996546,-395.995602,-396.037461,28.826,-1442.911764852,-1451.1955111611,-1459.493062668,-1342.543582829 -gdb_4851,Cc1ccc([nH]1)OC,6.24659,1.27129,1.07054,1.069,73.07,-0.1729,0.0613,0.2343,1109.6852,0.142286,-363.894901,-363.886585,-363.885641,-363.927618,30.171,-1671.2899003481,-1681.180697206,-1690.664240723,-1558.069706496 -gdb_4852,Cc1ccc(o1)OC,4.32855,1.57217,1.17025,1.2523,69.17,-0.1846,0.0394,0.224,1013.8548,0.129653,-383.766607,-383.758446,-383.757502,-383.800986,28.692,-1603.0551991971,-1612.154707206,-1621.045254718,-1497.615489436 -gdb_4853,COc1ccc([nH]1)N,6.35795,1.27889,1.07745,0.409,68.51,-0.1704,0.0648,0.2352,1075.5384,0.13132,-379.938574,-379.93029,-379.929346,-379.971555,29.853,-1550.0909295611,-1559.1126264541,-1568.003173966,-1443.413772052 -gdb_4854,COc1ccc(o1)N,4.43854,1.5694,1.1754,2.157,65.09,-0.1865,0.0377,0.2243,984.9271,0.11867,-399.81125,-399.803239,-399.802295,-399.845048,28.416,-1482.46491214,-1490.769366246,-1499.066917753,-1383.0379936171 -gdb_4855,COc1ccc([nH]1)O,6.41883,1.28806,1.08015,0.2621,64.06,-0.1633,0.0732,0.2365,1047.5976,0.118648,-399.816262,-399.808201,-399.807257,-399.848578,29.317,-1485.6099872481,-1493.883065904,-1502.180617411,-1385.2531003871 -gdb_4856,Cc1[nH]c(cn1)OC,6.63778,1.28355,1.09035,2.8899,68.62,-0.1918,0.0468,0.2386,1078.6427,0.131047,-379.955765,-379.947677,-379.946733,-379.988428,28.773,-1560.87843678,-1570.0231254371,-1578.913672949,-1454.0017314091 -gdb_4857,Cc1ncc(o1)OC,4.8242,1.49676,1.18811,2.6229,64.73,-0.2139,0.0161,0.23,998.519,0.118354,-399.827946,-399.82001,-399.819066,-399.861098,27.412,-1492.941802404,-1501.2933196851,-1509.590871192,-1393.109513067 -gdb_4858,COc1cnc(o1)N,5.09612,1.47824,1.20316,2.1879,61,-0.1969,0.0336,0.2305,967.648,0.107837,-415.878028,-415.870444,-415.869499,-415.910286,27.079,-1375.764536798,-1383.4477569941,-1391.1516849871,-1281.748628382 -gdb_4859,COc1cnc([nH]1)O,5.71981,1.33964,1.15699,2.4017,59.91,-0.1971,0.053,0.2502,997.5556,0.107776,-415.882058,-415.874432,-415.873488,-415.914574,27.267,-1378.293398068,-1385.950262886,-1393.654818388,-1284.4393869741 -gdb_4860,COc1cnc(o1)O,5.19138,1.4822,1.20757,1.4901,56.53,-0.2114,0.0292,0.2406,944.8267,0.095682,-435.755731,-435.748515,-435.747571,-435.787701,25.62,-1311.2930071201,-1318.3185978841,-1325.430157381,-1223.833940245 -gdb_4861,Cc1cnc([nH]1)OC,6.71554,1.29729,1.10227,2.2702,68.49,-0.1927,0.052,0.2446,1072.0308,0.131271,-379.963326,-379.955241,-379.954297,-379.995852,28.723,-1565.623032329,-1574.7696035131,-1583.660151025,-1458.660358225 -gdb_4862,Cc1cnc(o1)OC,6.65257,1.34857,1.13726,0.3393,64.69,-0.2116,0.0281,0.2397,1034.6631,0.118993,-399.835999,-399.828262,-399.827318,-399.86823,27.162,-1497.995132381,-1506.471523953,-1514.76907546,-1397.584907255 -gdb_4863,COc1[nH]c(cn1)N,6.83515,1.30715,1.11,1.8658,64.18,-0.186,0.0568,0.2428,1037.0796,0.120367,-396.006463,-395.998483,-395.997539,-396.038897,28.421,-1444.087716718,-1452.410996094,-1460.708547601,-1343.4446857531 -gdb_4864,COc1ncc(o1)N,6.80554,1.35335,1.14399,1.1264,60.62,-0.2144,0.0262,0.2405,1001.8234,0.107959,-415.880611,-415.873001,-415.872057,-415.912667,26.908,-1377.385392545,-1385.052297507,-1392.756853009,-1283.242727311 -gdb_4865,COc1[nH]c(cn1)O,6.88441,1.31672,1.11306,1.391,59.84,-0.1829,0.0635,0.2464,1009.5839,0.107715,-415.883401,-415.875632,-415.874688,-415.915489,27.743,-1379.136142655,-1386.7032736861,-1394.407829188,-1285.013557709 -gdb_4866,c1cc([nH]c1CO)N,4.58875,1.34584,1.09653,2.0229,69.57,-0.1814,0.0395,0.2208,1060.5353,0.13213,-379.9476,-379.939492,-379.938547,-379.980431,29.788,-1555.7548257951,-1564.886964272,-1573.776884275,-1448.983541936 -gdb_4867,c1cc(oc1CO)N,4.60373,1.39103,1.1359,2.579,65.8,-0.1873,0.0266,0.2139,1022.7476,0.119345,-399.819296,-399.811378,-399.810434,-399.851893,28.751,-1487.5138495541,-1495.876661997,-1504.174213504,-1387.3332927221 -gdb_4868,c1c([nH]c(n1)CO)N,4.71463,1.39305,1.11838,2.8094,64.83,-0.1965,0.0291,0.2257,1025.0722,0.120988,-396.008264,-396.000491,-395.999547,-396.040681,28.327,-1445.217860427,-1453.671034166,-1461.968585673,-1344.564161809 -gdb_4869,c1c(oc(n1)CO)N,5.01092,1.37361,1.16375,2.7626,61.94,-0.2043,0.0085,0.2128,997.3175,0.108167,-415.880357,-415.872709,-415.871765,-415.912896,27.38,-1377.226005259,-1384.869064879,-1392.573620381,-1283.386426872 -gdb_4870,c1c(oc(n1)N)CO,4.96041,1.38517,1.14874,2.4334,60.95,-0.2099,0.0174,0.2274,997.5846,0.108389,-415.88652,-415.878966,-415.878022,-415.918658,27.352,-1381.093343226,-1388.795388692,-1396.499944194,-1287.00213373 -gdb_4871,[NH3+]CC1=CC=C([O-])O1,2.74169,1.4592,0.95713,2.6869,70.94,-0.2482,-0.0744,0.1739,1176.0325,0.115662,-399.838284,-399.828791,-399.827847,-399.873695,31.983,-1499.4289904461,-1506.8034762141,-1515.1010277211,-1401.0142439401 -gdb_4872,[NH3+]CC1=CN=C([O-])O1,2.92502,1.41964,0.96059,4.1285,66.14,-0.269,-0.0936,0.1755,1157.7387,0.104063,-415.891316,-415.881986,-415.881042,-415.92665,30.839,-1384.1028763901,-1390.6904658721,-1398.395021374,-1292.017185658 -gdb_4873,c1cc([nH]c1CO)O,4.61603,1.35921,1.10107,1.7273,65.09,-0.1846,0.0422,0.2268,1033.5172,0.119655,-399.826601,-399.818803,-399.817859,-399.858926,28.887,-1492.0978027991,-1500.535916322,-1508.833467829,-1391.7465635191 -gdb_4874,c1c([nH]c(n1)O)CO,6.74009,1.22994,1.05361,3.4502,60.18,-0.1965,0.044,0.2404,1043.7849,0.108164,-415.888651,-415.880956,-415.880012,-415.92125,27.558,-1382.430564905,-1390.0441316021,-1397.7486871041,-1288.628637058 -gdb_4875,c1c([nH]c(n1)CO)O,4.78017,1.39552,1.12212,2.3368,60.46,-0.2006,0.0297,0.2303,1000.4317,0.10835,-415.885677,-415.878111,-415.877167,-415.917935,27.516,-1380.564353139,-1388.258868497,-1395.963423999,-1286.548444723 -gdb_4876,CCC1=CNC(=N)O1,4.69364,1.41678,1.15969,3.4645,69.27,-0.1874,0.0338,0.2211,1035.8209,0.130856,-379.955582,-379.947544,-379.9466,-379.988395,29.077,-1560.763602633,-1569.93966674,-1578.830214252,-1453.9810236121 -gdb_4877,CCc1c[nH]c(=O)[nH]1,4.87287,1.33962,1.12015,4.0242,67.51,-0.1886,0.043,0.2316,1057.3558,0.131788,-379.990711,-379.982797,-379.981853,-380.023157,29.055,-1582.807366294,-1592.0612415171,-1600.951789029,-1475.7944914701 -gdb_4878,CCc1c[nH]c(=O)o1,4.75968,1.41827,1.16395,4.6702,63.9,-0.2115,0.027,0.2385,1014.3182,0.119364,-399.864771,-399.857186,-399.856242,-399.896973,27.53,-1516.0498213291,-1524.6215942691,-1532.919145776,-1415.621398442 -gdb_4879,CCC1=COC(=N)N1,4.98014,1.34716,1.13046,3.7852,68.61,-0.1887,0.0335,0.2222,1056.8851,0.130965,-379.953358,-379.945394,-379.94445,-379.985973,29.056,-1559.368022617,-1568.5905223901,-1577.481069902,-1452.461196814 -gdb_4880,CCC1=COC(=N)O1,4.85653,1.42526,1.17474,3.8555,64.72,-0.2168,0.0202,0.2369,1013.5331,0.118934,-399.826266,-399.81885,-399.817906,-399.858323,27.123,-1491.8875872841,-1500.565409245,-1508.862960752,-1391.368175592 -gdb_4881,CCc1coc(=O)[nH]1,5.03551,1.34547,1.13166,5.2215,63.25,-0.2132,0.0266,0.2398,1036.0259,0.119436,-399.862269,-399.854707,-399.853763,-399.894467,27.492,-1514.4797938111,-1523.0659994581,-1531.363550965,-1414.048860888 -gdb_4882,CCc1coc(=O)o1,6.56096,1.28891,1.09182,5.0847,59.19,-0.24,0.0147,0.2547,1037.7866,0.107025,-419.734881,-419.727668,-419.726724,-419.766801,25.887,-1446.8136158141,-1454.730269358,-1462.4348248601,-1352.945799522 -gdb_4883,CNC1=CNC(=N)O1,4.84549,1.48055,1.17896,4.158,66.26,-0.1744,0.0476,0.2221,993.2834,0.119672,-395.991719,-395.983833,-395.982889,-396.024107,28.666,-1434.835724022,-1443.217989244,-1451.515540751,-1334.163827643 -gdb_4884,CNc1c[nH]c(=O)o1,4.8775,1.49341,1.18015,5.2349,61.12,-0.1884,0.0442,0.2326,971.4829,0.10785,-415.901917,-415.894222,-415.893277,-415.934258,27.424,-1390.755099299,-1398.368665996,-1406.072593989,-1296.79127413 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-gdb_4889,COc1c[nH]c(=O)[nH]1,5.3731,1.38697,1.16898,3.715,60.05,-0.191,0.0461,0.2371,983.689,0.107499,-415.898986,-415.891179,-415.890235,-415.931587,27.67,-1388.91587042,-1396.459156109,-1404.163711611,-1295.115197591 -gdb_4890,COc1c[nH]c(=O)o1,5.03023,1.51941,1.20822,3.893,56.73,-0.2058,0.036,0.2418,937.4125,0.095282,-435.775534,-435.768069,-435.767125,-435.807833,26.165,-1323.719567847,-1330.58890887,-1337.700468367,-1236.466951433 -gdb_4891,COC1=COC(=N)N1,5.42476,1.40952,1.18049,3.3441,61.37,-0.194,0.037,0.231,980.811,0.107064,-415.860987,-415.853364,-415.85242,-415.893383,27.329,-1365.0711559291,-1372.729903274,-1380.434458776,-1271.141843755 -gdb_4892,COC1=COC(=N)O1,5.12986,1.52948,1.22051,3.1988,57.66,-0.2134,0.03,0.2435,936.1362,0.094977,-435.736379,-435.729156,-435.728212,-435.768413,25.642,-1299.1494529521,-1306.170651153,-1313.28221065,-1211.7305466531 -gdb_4893,COc1coc(=O)[nH]1,5.52351,1.39951,1.18115,4.9722,56.08,-0.2156,0.0298,0.2454,962.0904,0.095211,-435.769701,-435.762281,-435.761337,-435.802031,26.049,-1320.0593078501,-1326.956886778,-1334.0684462751,-1232.826144215 -gdb_4894,COc1coc(=O)o1,5.21605,1.52316,1.22107,4.4409,52.73,-0.2339,0.0217,0.2556,917.4141,0.083119,-455.645111,-455.638102,-455.637158,-455.677036,24.403,-1254.1489000351,-1260.415832418,-1266.9343959101,-1173.399159388 -gdb_4895,OCC1=CNC(=N)O1,4.88603,1.40633,1.15634,2.3042,61.89,-0.1979,0.0181,0.216,988.6318,0.107651,-415.874081,-415.866422,-415.865478,-415.90643,27.598,-1373.287758775,-1380.9239157961,-1388.628471298,-1279.3289536781 -gdb_4896,c1c([nH]c(=O)[nH]1)CO,6.64679,1.2472,1.05728,4.3879,60.02,-0.1883,0.0452,0.2335,1035.1903,0.107823,-415.907429,-415.899456,-415.898511,-415.941176,27.952,-1394.213928907,-1401.653048102,-1409.356976095,-1301.132381392 -gdb_4897,c1c(oc(=O)[nH]1)CO,6.51706,1.27879,1.0851,3.8584,56.24,-0.2175,0.0197,0.2371,1003.9844,0.096017,-435.782092,-435.774823,-435.773879,-435.813955,26.099,-1327.834771869,-1334.8271046561,-1341.9386641531,-1240.308561531 -gdb_4898,OCC1=COC(=N)N1,6.63028,1.2533,1.06931,2.5981,61.13,-0.1953,0.0258,0.2211,1035.3049,0.107552,-415.871053,-415.863378,-415.862433,-415.90335,27.641,-1371.3876615231,-1379.0137784,-1386.717706393,-1277.396225958 -gdb_4899,OCC1=COC(=N)O1,5.03105,1.42257,1.17205,2.7217,57.31,-0.2272,0.0049,0.2321,965.1379,0.095604,-435.743819,-435.736705,-435.73576,-435.775632,25.696,-1303.8181199121,-1310.907716594,-1318.018648582,-1216.260534124 -gdb_4900,c1c([nH]c(=O)o1)CO,6.82987,1.26082,1.07147,6.0242,55.93,-0.2134,0.0291,0.2425,1011.7418,0.095448,-435.778358,-435.770755,-435.769811,-435.811271,26.418,-1325.4916532631,-1332.274398044,-1339.385957541,-1238.624327375 -gdb_4901,c1c(oc(=O)o1)CO,6.72676,1.28981,1.09673,3.9245,52.06,-0.2462,0.006,0.2523,982.6707,0.083653,-455.651582,-455.644669,-455.643724,-455.683194,24.507,-1258.2095107741,-1264.536684021,-1271.054620004,-1177.26335981 -gdb_4902,Cc1cc(c[nH]1)CO,6.3055,1.16532,1.01295,3.0255,72.29,-0.1964,0.0426,0.239,1150.3475,0.142888,-363.899911,-363.891603,-363.890659,-363.933005,30.177,-1674.433720438,-1684.329537368,-1693.813080885,-1561.450097479 -gdb_4903,Cc1cc(co1)CO,6.63853,1.17443,1.02067,1.8113,67.96,-0.2135,0.0207,0.2341,1127.7569,0.130408,-383.769645,-383.761659,-383.760715,-383.802326,28.751,-1604.9615715391,-1614.1708936231,-1623.061441135,-1498.4563514961 -gdb_4904,Cc1[nH]cc(n1)CO,6.47065,1.23132,1.04798,1.9101,67.95,-0.2052,0.0405,0.2457,1100.6884,0.130989,-379.962759,-379.954425,-379.953481,-379.996438,29.208,-1565.267234726,-1574.2575561691,-1583.148103681,-1459.028078499 -gdb_4905,Cc1nc(co1)CO,6.73434,1.23871,1.06007,0.4831,63.79,-0.2264,0.0145,0.241,1077.9769,0.11852,-399.833983,-399.825949,-399.825005,-399.867032,27.856,-1496.730074237,-1505.020095636,-1513.317647143,-1396.833151473 -gdb_4906,CCc1cc([nH]c1)C,4.88157,1.22878,1.05526,1.8527,79.85,-0.1901,0.0509,0.241,1181.3534,0.166025,-327.97887,-327.9702,-327.969256,-328.01243,31.706,-1860.314436418,-1871.760828087,-1882.430363614,-1734.508294553 -gdb_4907,CCc1c[nH]c(n1)C,4.63256,1.33727,1.11142,3.2485,75.49,-0.2066,0.0385,0.2452,1117.5527,0.154645,-344.044054,-344.035601,-344.034657,-344.077564,30.415,-1752.61381173,-1763.307192599,-1773.383732121,-1633.153668382 -gdb_4908,CCc1cc([nH]c1)N,4.97259,1.23807,1.06124,1.5995,75.7,-0.18,0.0574,0.2374,1145.823,0.155169,-344.023244,-344.014712,-344.013767,-344.056526,31.422,-1739.55534944,-1750.199157098,-1760.275069111,-1619.9521340401 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-gdb_4921,Cc1cc(co1)NC,6.71745,1.21354,1.0437,1.4593,72.67,-0.1834,0.0347,0.2182,1136.5039,0.142332,-363.888167,-363.879959,-363.879015,-363.92075,29.973,-1667.064254742,-1677.022822572,-1686.506366089,-1553.759974684 -gdb_4922,Cc1nc(co1)NC,6.64378,1.27241,1.08656,1.058,68.48,-0.1913,0.0198,0.2111,1088.2019,0.130853,-379.957566,-379.949439,-379.948495,-379.990362,28.857,-1562.008580489,-1571.128796295,-1580.019343807,-1455.215333815 -gdb_4923,CNc1cc(oc1)N,6.85465,1.22936,1.05312,1.156,68.91,-0.1688,0.0536,0.2224,1096.1647,0.131404,-379.935035,-379.926966,-379.926022,-379.967199,30.008,-1547.8701752101,-1557.026786538,-1565.91733405,-1440.680342848 -gdb_4924,CNc1coc(n1)N,6.77376,1.29443,1.09956,0.4242,64.59,-0.1788,0.0445,0.2233,1046.5031,0.120349,-396.00919,-396.001437,-396.000492,-396.041039,28.676,-1445.798933761,-1454.26465768,-1462.561581678,-1344.788810031 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-gdb_4929,COc1c[nH]c(n1)N,4.794,1.50646,1.15728,2.8024,64.64,-0.1744,0.0496,0.224,993.6537,0.120157,-396.008312,-396.000349,-395.999405,-396.04073,28.775,-1445.247980859,-1453.5819278881,-1461.879479395,-1344.59490975 -gdb_4930,COc1cc([nH]c1)O,6.80165,1.25064,1.06353,1.1249,63.87,-0.1745,0.0694,0.244,1058.0946,0.118574,-399.814989,-399.806916,-399.805971,-399.847159,29.474,-1484.8111682911,-1493.0767168391,-1501.373640837,-1384.362665116 -gdb_4931,COc1c[nH]c(n1)O,4.87413,1.50965,1.16107,1.4538,60.01,-0.1817,0.0561,0.2379,969.6656,0.107862,-415.889463,-415.881836,-415.880891,-415.921614,27.59,-1382.940102213,-1390.5963395221,-1398.3002675151,-1288.857050334 -gdb_4932,Cc1cc(co1)OC,6.83292,1.24666,1.06848,0.4782,68.49,-0.2004,0.0288,0.2292,1097.1717,0.129952,-383.76212,-383.754183,-383.753239,-383.79449,28.647,-1600.239566314,-1609.4796363391,-1618.370183851,-1493.5391909721 -gdb_4933,Cc1nc(co1)OC,4.93487,1.4791,1.15446,0.8175,64.43,-0.2067,0.0099,0.2166,1011.2391,0.1184,-399.830274,-399.822323,-399.821379,-399.863329,27.531,-1494.402643356,-1502.744748002,-1511.042299509,-1394.5094856461 -gdb_4934,COc1cc(oc1)N,6.97724,1.26371,1.0786,1.2038,64.82,-0.1794,0.0478,0.2272,1056.9434,0.119022,-399.809082,-399.801289,-399.800344,-399.841018,28.688,-1481.104472628,-1489.5457236961,-1497.842647694,-1380.509132347 -gdb_4935,COc1coc(n1)N,5.06887,1.5023,1.16859,2.004,60.64,-0.1888,0.0345,0.2233,972.7003,0.107817,-415.881679,-415.874057,-415.873113,-415.913909,27.417,-1378.0555721571,-1385.7149470111,-1393.419502513,-1284.022093489 -gdb_4936,c1c(c[nH]c1N)CO,6.44662,1.17351,1.01855,2.9092,68.21,-0.1853,0.0489,0.2342,1113.6809,0.132035,-379.944351,-379.936204,-379.93526,-379.977071,29.899,-1553.716049054,-1562.82371468,-1571.714262192,-1446.875111696 -gdb_4937,c1c(coc1N)CO,6.7843,1.18949,1.02904,3.0367,64.42,-0.1872,0.0362,0.2234,1087.2555,0.119483,-399.816144,-399.808325,-399.807381,-399.848369,28.748,-1485.535941186,-1493.9608770201,-1502.258428527,-1385.121951006 -gdb_4938,c1c(nc(o1)N)CO,6.86482,1.25737,1.0709,1.1072,60.05,-0.2021,0.0359,0.238,1037.4548,0.107961,-415.885142,-415.877448,-415.876504,-415.917441,27.658,-1380.228635824,-1387.84283003,-1395.547385532,-1286.238455277 -gdb_4939,[NH3+]CC1=COC([O-])=C1,5.20614,1.27104,1.08597,4.8029,63.43,-0.2389,-0.0104,0.2285,1055.4533,0.119639,-399.834967,-399.827502,-399.826558,-399.867066,27.286,-1497.3475430931,-1505.994617113,-1514.29216862,-1396.8544867791 -gdb_4940,[NH3+]CC1=COC([O-])=N1,4.94864,1.40532,1.14095,6.092,59.91,-0.2128,0.0198,0.2326,994.6715,0.109116,-415.904759,-415.897533,-415.896589,-415.936502,26.569,-1392.5384798771,-1400.4463482951,-1408.1509037971,-1298.1994043261 -gdb_4941,c1c(c[nH]c1O)CO,6.55603,1.17926,1.01958,2.5223,63.66,-0.1853,0.0551,0.2404,1085.8006,0.119425,-399.822946,-399.815035,-399.814091,-399.855205,29.205,-1489.804257404,-1498.1714624101,-1506.469013917,-1389.41160253 -gdb_4942,c1c(nc([nH]1)O)CO,6.67377,1.25086,1.06037,0.5994,59.41,-0.1973,0.0575,0.2548,1035.5434,0.108088,-415.89285,-415.885154,-415.88421,-415.925383,27.738,-1385.0654751961,-1392.6784143841,-1400.382969886,-1291.2221317551 -gdb_4943,CCn1ccc(c1)C,4.92644,1.27053,1.10875,1.8906,79.46,-0.1953,0.0503,0.2456,1144.5686,0.165985,-327.972209,-327.96369,-327.962745,-328.005688,31.12,-1856.134598969,-1867.675744497,-1878.344652515,-1730.277628875 -gdb_4944,CCn1ccc(c1)N,4.95469,1.29085,1.11755,1.7676,76.01,-0.1712,0.0529,0.2241,1105.8239,0.155037,-344.015602,-344.007213,-344.006269,-344.04884,31.074,-1734.759925662,-1745.493467107,-1755.570006629,-1615.129099866 -gdb_4945,CCn1ccc(c1)O,5.00918,1.29319,1.11926,1.7889,71.49,-0.1831,0.0478,0.2309,1081.3646,0.142486,-363.893633,-363.885461,-363.884517,-363.926668,30.121,-1670.494218936,-1680.4753770901,-1689.958920607,-1557.473572946 -gdb_4946,CCn1cc(nc1)C,5.14984,1.28838,1.11988,3.6815,74.97,-0.2109,0.0377,0.2486,1116.3899,0.154797,-344.034985,-344.026692,-344.025747,-344.068267,29.76,-1746.922932609,-1757.7167149181,-1767.792626931,-1627.319717209 -gdb_4947,CCn1cc(nc1)N,5.29384,1.30148,1.12796,3.2315,71.64,-0.1812,0.0395,0.2206,1079.0587,0.144116,-360.082389,-360.074344,-360.0734,-360.115083,29.573,-1628.065197901,-1638.125422189,-1647.608965706,-1514.470381176 -gdb_4948,CCn1cc(nc1)O,5.36665,1.30548,1.13181,3.1944,67.16,-0.1959,0.0328,0.2287,1053.5823,0.131912,-379.963487,-379.95582,-379.954876,-379.995848,28.254,-1565.724061278,-1575.132931224,-1584.023478736,-1458.657848189 -gdb_4949,N=C1NC=CNC1=O,3.27664,2.45082,1.4021,6.2082,65.51,-0.2008,-0.0239,0.1768,809.8712,0.098253,-394.826906,-394.820317,-394.819373,-394.857663,25.244,-1331.756703119,-1339.175742026,-1346.287301523,-1243.432301333 -gdb_4950,N=C1NC=COC1=N,3.29499,2.51449,1.42616,3.7939,65.06,-0.2089,-0.0339,0.175,800.6071,0.098021,-394.802006,-394.79545,-394.794506,-394.832826,24.933,-1316.131729019,-1323.571475723,-1330.68303522,-1227.8468603 -gdb_4951,N=C1NC=COC1=O,3.33548,2.52352,1.43662,4.5182,60.3,-0.2207,-0.0498,0.1709,781.6267,0.085862,-414.702156,-414.695793,-414.694848,-414.732776,23.908,-1265.745893864,-1272.418197061,-1278.936133044,-1184.073087478 -gdb_4952,N=C1OC=CNC1=O,3.25911,2.53441,1.42572,5.3296,60.54,-0.2245,-0.0438,0.1806,786.8908,0.085463,-414.695819,-414.689393,-414.688449,-414.726643,24.002,-1261.769369331,-1268.402139461,-1274.920702953,-1180.224574781 -gdb_4953,N=C1OC=COC1=N,3.23036,2.6061,1.44242,4.2052,60.63,-0.2366,-0.0485,0.1881,782.5266,0.08469,-414.660585,-414.654118,-414.653174,-414.691893,23.781,-1239.6597172251,-1246.266759486,-1252.785322978,-1158.418637031 -gdb_4954,N=C1OC=COC1=O,3.26963,2.61329,1.45242,4.9029,55.69,-0.2495,-0.0651,0.1844,763.889,0.072573,-434.560574,-434.554294,-434.55335,-434.591514,22.835,-1189.172853121,-1195.0086868211,-1200.934254308,-1114.4384137481 -gdb_4955,c1c[nH]c(=O)c(=O)[nH]1,3.27319,2.47611,1.4097,6.4444,60.22,-0.2168,-0.0372,0.1796,791.1317,0.086425,-414.732511,-414.726184,-414.72524,-414.763037,23.951,-1284.793929559,-1291.48882308,-1298.007386572,-1203.062137327 -gdb_4956,c1coc(=O)c(=O)[nH]1,3.28647,2.54423,1.43405,6.1168,55.61,-0.2392,-0.0595,0.1796,769.0111,0.073325,-434.595758,-434.589516,-434.588571,-434.626381,23.026,-1211.251129777,-1217.110808819,-1223.035748797,-1136.317770051 -gdb_4957,c1coc(=O)c(=O)o1,3.29098,2.62383,1.45989,4.982,50.81,-0.2657,-0.0822,0.1836,746.6396,0.060379,-454.458688,-454.452566,-454.451622,-454.489415,21.948,-1137.5094096421,-1142.5558370201,-1147.888408502,-1069.3788749851 -gdb_4958,Cc1ccccc1C,3.16709,2.15256,1.3021,0.5519,81.87,-0.2301,0.0071,0.2372,951.2588,0.155304,-310.751165,-310.743605,-310.742661,-310.782636,29.116,-1866.374290831,-1877.6292922551,-1887.705831777,-1746.2508704701 -gdb_4959,Cc1ccccc1N,3.23593,2.19067,1.31873,1.6624,79.32,-0.1966,0.0129,0.2095,919.4567,0.14457,-326.802543,-326.795242,-326.794297,-326.833506,28.96,-1750.0102768891,-1760.538622891,-1770.021538899,-1635.9454559231 -gdb_4960,Cc1ccccc1O,3.2577,2.20484,1.32579,1.5832,74.53,-0.2143,0.0056,0.22,899.0706,0.131985,-346.681057,-346.673905,-346.672961,-346.71202,27.851,-1686.0476570101,-1695.7809491091,-1704.671496621,-1578.7204001771 -gdb_4961,Cc1cccnc1C,3.18924,2.24616,1.33972,2.0205,77.75,-0.2414,-0.0122,0.2292,917.1329,0.143633,-326.801926,-326.794486,-326.793542,-326.833394,28.087,-1749.623103836,-1760.0642260871,-1769.547769604,-1635.8751749151 -gdb_4962,Cc1cccnc1N,3.26158,2.29419,1.35977,2.061,75.39,-0.2079,-0.0057,0.2022,884.4759,0.133242,-342.860405,-342.853315,-342.85237,-342.89126,27.728,-1637.7150313031,-1647.4866014511,-1656.376521454,-1529.9598133321 -gdb_4963,Cc1cccnc1O,3.30645,2.30892,1.37098,0.9766,70.71,-0.2271,-0.0146,0.2125,863.281,0.121061,-362.743721,-362.736874,-362.73593,-362.774607,26.183,-1576.765709642,-1585.8012117331,-1594.09876324,-1475.7675085831 -gdb_4964,Cc1ccncc1C,3.22339,2.18358,1.323,2.757,77.28,-0.2452,-0.015,0.2302,923.656,0.143862,-326.800565,-326.793142,-326.792198,-326.831991,27.97,-1748.769064087,-1759.220853991,-1768.704397508,-1634.9947797881 -gdb_4965,Cc1ccncc1N,3.3034,2.21905,1.34023,3.3497,74.94,-0.2099,-0.0086,0.2013,892.0186,0.133054,-342.851162,-342.843984,-342.84304,-342.882121,27.815,-1631.914965616,-1641.631314972,-1650.521862484,-1524.225008581 -gdb_4966,Cc1ccncc1O,3.32631,2.23191,1.34692,3.8062,70.21,-0.2288,-0.0164,0.2124,872.2308,0.120382,-362.728149,-362.721085,-362.720141,-362.759169,26.763,-1566.994139494,-1575.8934721321,-1584.191023639,-1466.080024641 -gdb_4967,Cc1cnccc1O,3.31419,2.24075,1.34815,2.9639,69.97,-0.2445,-0.0042,0.2403,871.187,0.120753,-362.73184,-362.724907,-362.723962,-362.762684,26.502,-1569.310275213,-1578.29181153,-1586.588735528,-1468.285718776 -gdb_4968,Cc1cncnc1C,3.24316,2.27982,1.36124,2.864,72.78,-0.2437,-0.03,0.2137,890.218,0.132017,-342.854269,-342.846917,-342.845973,-342.885751,27.088,-1633.864636079,-1643.4717988691,-1652.362346381,-1526.5028662511 -gdb_4969,Cc1cncnc1N,3.31315,2.3351,1.38245,3.8083,70.3,-0.2317,-0.0141,0.2176,857.0763,0.12169,-358.91598,-358.908955,-358.908011,-358.946833,26.808,-1523.984672634,-1532.907850614,-1541.205402121,-1422.6055736121 -gdb_4970,Cc1cncnc1O,3.35473,2.34947,1.39362,1.8012,65.84,-0.2546,-0.0256,0.229,836.4676,0.109614,-378.797227,-378.790516,-378.789572,-378.828069,25.032,-1461.737034852,-1469.9686979141,-1477.673253416,-1367.0885973641 -gdb_4971,Cc1c(cccn1)N,3.25458,2.28955,1.35708,2.9658,75.58,-0.2077,-0.0079,0.1998,885.5418,0.132857,-342.852941,-342.845777,-342.844833,-342.883852,27.952,-1633.031304127,-1642.756438609,-1651.646986121,-1525.31122666 -gdb_4972,Cc1c(cccn1)O,3.27376,2.30568,1.36442,1.2072,70.72,-0.2271,-0.0158,0.2113,865.3144,0.120302,-362.731014,-362.724002,-362.723058,-362.761956,26.785,-1568.791952779,-1577.723915885,-1586.021467392,-1467.828892224 -gdb_4973,Cc1c(nccn1)C,3.19933,2.34578,1.37642,0.8383,74.02,-0.2399,-0.0377,0.2022,884.6908,0.13163,-342.84953,-342.842185,-342.84124,-342.881018,27.219,-1630.890870928,-1640.502426281,-1649.392346284,-1523.532866154 -gdb_4974,Cc1c(nccn1)N,3.26876,2.39955,1.39722,2.0492,72,-0.2189,-0.0295,0.1894,852.2672,0.121162,-358.907908,-358.900913,-358.899969,-358.938745,26.93,-1518.919419986,-1527.861423236,-1536.158974743,-1417.53028082 -gdb_4975,Cc1c(nccn1)O,3.3088,2.4161,1.40851,0.9935,67.37,-0.2395,-0.0392,0.2003,831.5746,0.108938,-378.789631,-378.782876,-378.781932,-378.820541,25.351,-1456.970476488,-1465.174529154,-1472.879084656,-1362.364709612 -gdb_4976,Cc1c(cncn1)N,3.31956,2.32063,1.37928,3.8234,70.83,-0.223,-0.0262,0.1969,858.7219,0.12117,-358.904524,-358.897435,-358.896491,-358.935483,26.961,-1516.79592953,-1525.678946934,-1533.976498441,-1415.483346462 -gdb_4977,Cc1c(cncn1)O,3.33794,2.33586,1.38612,3.1422,66.02,-0.2451,-0.0348,0.2103,839.1361,0.108531,-378.780993,-378.774024,-378.77308,-378.812056,25.839,-1451.550053746,-1459.619819486,-1467.324374988,-1357.040295747 -gdb_4978,c1ccc(c(c1)N)N,3.34688,2.21438,1.33853,1.33,76.24,-0.1861,0.0194,0.2056,886.5496,0.134292,-342.853086,-342.84613,-342.845186,-342.883658,28.141,-1633.122292932,-1642.9779492861,-1651.868496798,-1525.189489914 -gdb_4979,c1ccc(c(c1)N)O,3.35526,2.2367,1.34384,1.3825,72.08,-0.1888,0.015,0.2038,867.0465,0.121239,-362.731421,-362.724498,-362.723554,-362.761949,27.764,-1569.047348942,-1578.035160349,-1586.332711856,-1467.824499661 -gdb_4980,c1cc(c(nc1)O)N,3.38066,2.35115,1.3885,1.825,68.38,-0.1993,-0.006,0.1932,831.6933,0.110253,-378.793199,-378.786618,-378.785674,-378.823518,26.156,-1459.2094286,-1467.522667832,-1475.227223334,-1364.232803905 -gdb_4981,c1cncc(c1O)N,3.42187,2.27012,1.36652,3.2207,67.82,-0.2044,0.0001,0.2044,839.4815,0.109917,-378.781043,-378.774316,-378.773372,-378.811485,26.453,-1451.581429196,-1459.803052114,-1467.507607616,-1356.681988108 -gdb_4982,c1c(c(ncn1)N)N,3.42654,2.36001,1.40352,3.7846,67.71,-0.2135,-0.0122,0.2013,824.8888,0.111369,-374.964295,-374.95766,-374.956716,-374.994716,25.901,-1405.698598625,-1413.977324862,-1421.681880364,-1310.425789682 -gdb_4983,c1c(c(ncn1)O)N,3.44213,2.3887,1.41192,2.8143,63.73,-0.2164,-0.019,0.1974,804.8936,0.098705,-394.845652,-394.83919,-394.838245,-394.87596,25.035,-1343.519986833,-1351.018719383,-1358.129651371,-1254.913833506 -gdb_4984,c1cc(c(nc1)N)O,3.37699,2.34684,1.38597,2.659,68.53,-0.1977,-0.0034,0.1944,832.4473,0.109812,-378.787816,-378.781104,-378.78016,-378.818217,26.595,-1455.831547653,-1464.062583206,-1471.767138708,-1360.906378696 -gdb_4985,c1cnc(c(n1)N)N,3.36848,2.44058,1.42134,1.9694,69.29,-0.2055,-0.0224,0.1831,818.9922,0.111228,-374.964812,-374.95827,-374.957326,-374.995114,25.888,-1406.023020778,-1414.360105352,-1422.064660854,-1310.675538264 -gdb_4986,c1cnc(c(n1)N)O,3.38729,2.47093,1.42997,1.4474,64.98,-0.2097,-0.0259,0.1839,798.7865,0.098427,-394.846901,-394.840471,-394.839527,-394.877136,25.242,-1344.303745574,-1351.822558412,-1358.934117909,-1255.65178409 -gdb_4987,c1c(c(ncn1)N)O,3.44954,2.38234,1.40995,3.4242,63.6,-0.2191,-0.0139,0.2053,804.9863,0.098235,-394.842162,-394.835506,-394.834562,-394.872588,25.639,-1341.329980423,-1348.706976227,-1355.818535724,-1252.797873158 -gdb_4988,c1ccc(c(c1)O)O,3.40431,2.2483,1.35405,2.339,67.07,-0.2064,0.0084,0.2148,845.2532,0.108805,-382.610925,-382.604211,-382.603267,-382.641387,26.49,-1505.7059629731,-1513.9363710171,-1521.640926519,-1411.1792622311 -gdb_4989,c1cc(c(nc1)O)O,3.41755,2.36642,1.39824,0.333,63.29,-0.218,-0.0141,0.2039,810.5025,0.097891,-398.671774,-398.66546,-398.664516,-398.701938,24.823,-1395.2850867701,-1402.8773181611,-1409.988877658,-1306.948762313 -gdb_4990,c1cncc(c1O)O,3.48046,2.2793,1.37732,2.4716,62.71,-0.2298,-0.0073,0.2225,817.6815,0.097533,-398.660109,-398.653608,-398.652663,-398.69047,25.11,-1387.965194285,-1395.4400814931,-1402.551013481,-1299.7524891011 -gdb_4991,c1c(c(ncn1)O)O,3.47763,2.40331,1.42117,2.5582,58.75,-0.2388,-0.028,0.2108,784.3253,0.086312,-414.722507,-414.716309,-414.715365,-414.752657,23.727,-1278.516329523,-1285.292171705,-1291.810735197,-1196.548593907 -gdb_4992,c1cnc(c(n1)O)O,3.35741,2.50878,1.43586,0.8211,60.41,-0.2288,-0.0367,0.1921,781.2638,0.086313,-414.723374,-414.717311,-414.716367,-414.753449,23.475,-1279.060379826,-1285.920935723,-1292.439499215,-1197.045581035 -gdb_4993,Cc1ccc[nH]c1=O,3.31014,2.27642,1.36001,3.5541,71.79,-0.2104,-0.0311,0.1793,868.1138,0.121203,-362.745493,-362.738602,-362.737658,-362.776445,26.268,-1577.8776555901,-1586.8855472851,-1595.183098792,-1476.9208701251 -gdb_4994,CC1=CC=COC1=N,3.30094,2.3134,1.37153,2.7819,73.24,-0.2092,-0.0404,0.1687,865.6219,0.120219,-362.704541,-362.697611,-362.696666,-362.73552,26.474,-1552.1799070221,-1561.1633258661,-1569.460249864,-1451.2400643001 -gdb_4995,Cc1cccoc1=O,3.34374,2.319,1.38089,4.0594,67.76,-0.2309,-0.0522,0.1787,846.7098,0.107963,-382.608647,-382.60182,-382.600876,-382.639634,25.511,-1504.2764974711,-1512.435996998,-1520.1405525001,-1410.0792389541 -gdb_4996,Cc1cnc[nH]c1=O,3.3544,2.31685,1.38195,1.6797,66.75,-0.2372,-0.0419,0.1953,841.3835,0.109763,-378.800833,-378.794091,-378.793146,-378.831733,25.059,-1463.999832306,-1472.212042589,-1479.915970582,-1369.38779034 -gdb_4997,CC1=CN=COC1=N,3.34599,2.35422,1.39369,0.7341,68.1,-0.2336,-0.0518,0.1818,839.0748,0.108742,-378.762867,-378.756066,-378.755122,-378.793801,25.36,-1440.1758256121,-1448.351012864,-1456.055568366,-1345.585118952 -gdb_4998,Cc1cncoc1=O,3.38694,2.35959,1.40268,2.139,62.71,-0.258,-0.0643,0.1936,820.6125,0.096453,-398.665876,-398.659165,-398.658221,-398.696835,24.438,-1391.5840386881,-1398.927149006,-1406.0387085031,-1303.746583886 -gdb_4999,Cc1c(=O)[nH]ccn1,3.30999,2.3834,1.39746,3.2488,68.25,-0.2252,-0.0514,0.1738,836.2197,0.109099,-378.78996,-378.783172,-378.782227,-378.820896,25.46,-1457.176926949,-1465.360271818,-1473.064199811,-1362.587475307 -gdb_5000,CC1=NC=COC1=N,3.29944,2.42291,1.40902,1.9896,69.26,-0.2276,-0.0607,0.1668,833.9172,0.108137,-378.750221,-378.743378,-378.742434,-378.78126,25.639,-1432.240346798,-1440.389178672,-1448.093734174,-1337.715528583 -gdb_5001,Cc1c(=O)occn1,3.33735,2.43207,1.41905,2.4644,64.11,-0.2485,-0.0747,0.1738,815.074,0.095884,-398.651923,-398.64521,-398.644265,-398.682901,24.677,-1382.828405611,-1390.1702609111,-1397.281192899,-1295.00287348 -gdb_5002,c1cc(c(=O)[nH]c1)N,3.42617,2.32039,1.38493,2.7325,69.86,-0.186,-0.0168,0.1692,832.2033,0.110612,-378.79894,-378.792396,-378.791452,-378.829265,26.053,-1462.811957769,-1471.148414834,-1478.852970336,-1367.839098128 -gdb_5003,NC1=CC=COC1=N,3.40894,2.36468,1.39762,2.1276,71.38,-0.1862,-0.0258,0.1604,829.3866,0.109508,-378.75845,-378.7518,-378.750856,-378.788921,26.35,-1437.404118359,-1445.67405947,-1453.378614972,-1342.522875032 -gdb_5004,c1cc(c(=O)oc1)N,3.451,2.37465,1.40812,3.7982,65.96,-0.2019,-0.0387,0.1632,810.1664,0.097349,-398.661372,-398.654875,-398.65393,-398.691758,25.304,-1388.757738152,-1396.235135396,-1403.346067384,-1300.560720693 -gdb_5005,c1c(c(=O)[nH]cn1)N,3.48829,2.35574,1.40766,0.9873,65.2,-0.2044,-0.0278,0.1766,805.6183,0.099044,-394.852834,-394.846419,-394.845475,-394.883134,24.892,-1348.026756471,-1355.554981944,-1362.666541441,-1259.415583072 -gdb_5006,NC1=CN=COC1=N,3.47258,2.40103,1.42099,0.9676,66.6,-0.2044,-0.0372,0.1673,802.7626,0.097945,-394.815508,-394.808981,-394.808037,-394.845946,25.262,-1324.604355537,-1332.062300002,-1339.173859499,-1236.07977838 -gdb_5007,c1c(c(=O)ocn1)N,3.51213,2.4109,1.43103,2.4461,61.27,-0.2203,-0.0509,0.1694,784.0527,0.085716,-414.717329,-414.710935,-414.70999,-414.747709,24.271,-1275.267087921,-1281.919938339,-1288.437874322,-1193.443679375 -gdb_5008,c1cnc(c(=O)[nH]1)N,3.42423,2.445,1.42685,1.5523,65.5,-0.1993,-0.0292,0.1701,798.7629,0.098594,-394.853556,-394.84695,-394.846006,-394.884043,25.439,-1348.479817969,-1355.888189223,-1362.99974872,-1259.985988753 -gdb_5009,NC1=NC=COC1=N,3.40159,2.49652,1.43995,0.2631,66.49,-0.203,-0.0382,0.1647,796.0027,0.097427,-394.815217,-394.808373,-394.807429,-394.846247,25.695,-1324.421750418,-1331.68077453,-1338.792334027,-1236.268658589 -gdb_5010,c1coc(=O)c(n1)N,3.43919,2.50876,1.45065,1.8458,61.38,-0.2175,-0.0525,0.165,777.0293,0.085007,-414.716013,-414.709121,-414.708177,-414.748337,24.777,-1274.441286077,-1280.781637013,-1287.300200505,-1193.837755027 -gdb_5011,OC1=CC=COC1=N,3.48555,2.37602,1.41289,2.3233,66.13,-0.2047,-0.0372,0.1675,805.7419,0.09755,-398.639359,-398.633147,-398.632202,-398.669543,24.402,-1374.9443825351,-1382.600619844,-1389.711551832,-1286.620608258 -gdb_5012,c1cc(c(=O)oc1)O,3.50731,2.39225,1.4222,3.1518,60.7,-0.2232,-0.0515,0.1717,787.3568,0.085441,-418.540676,-418.534616,-418.533672,-418.570786,23.357,-1325.2908503831,-1332.153916316,-1338.672479808,-1243.6582045731 -gdb_5013,OC1=CN=CNC1=N,3.39268,2.36669,1.39415,2.2132,65.76,-0.2044,-0.026,0.1784,811.8209,0.098446,-394.813407,-394.807003,-394.806059,-394.843793,24.826,-1323.285959128,-1330.8210872,-1337.932646697,-1234.728751503 -gdb_5014,OC1=CN=COC1=N,3.39591,2.43221,1.41719,1.6849,61.64,-0.2236,-0.0466,0.177,789.3169,0.08534,-414.682887,-414.67656,-414.675616,-414.713342,23.943,-1253.654422943,-1260.349316464,-1266.867879956,-1171.878077572 -gdb_5015,c1c(c(=O)ocn1)O,3.43591,2.4397,1.42667,3.3253,56.23,-0.2437,-0.0604,0.1833,770.8525,0.073144,-434.585596,-434.57941,-434.578466,-434.615958,22.979,-1204.874383319,-1210.769202865,-1216.694770352,-1129.777243744 -gdb_5016,OC1=NC=CNC1=N,3.34736,2.46151,1.41844,2.1775,65.85,-0.1977,-0.0346,0.1631,802.2411,0.098882,-394.825035,-394.818739,-394.817795,-394.855345,24.636,-1330.58263378,-1338.185532824,-1345.297092321,-1241.977735471 -gdb_5017,OC1=NC=COC1=N,3.33558,2.53029,1.43883,2.5034,61.95,-0.2218,-0.0528,0.169,782.2138,0.085581,-414.685239,-414.679032,-414.678088,-414.715676,23.626,-1255.1303241111,-1261.900518712,-1268.419082204,-1173.342683578 -gdb_5018,c1coc(=O)c(n1)O,3.36815,2.5412,1.44841,3.5762,56.73,-0.2405,-0.0677,0.1728,763.8581,0.07339,-434.586369,-434.580327,-434.579383,-434.616654,22.663,-1205.359447776,-1211.344628618,-1217.270196105,-1130.213990008 -gdb_5019,Cc1c[nH]ccc1=O,3.32884,2.22812,1.34567,6.1442,71.07,-0.2124,-0.0085,0.2039,873.3665,0.121081,-362.729868,-362.722843,-362.721899,-362.760903,26.717,-1568.072827465,-1576.9966329541,-1585.294184461,-1467.168125247 -gdb_5020,CC1=CNC=NC1=N,3.33122,2.31228,1.37631,5.6235,72.26,-0.2059,-0.0127,0.1932,860.0381,0.121708,-358.888898,-358.881887,-358.880943,-358.919945,26.599,-1506.990473896,-1515.922437002,-1524.219988509,-1405.73311162 -gdb_5021,Cc1c[nH]cnc1=O,3.38021,2.31532,1.38571,7.041,66.48,-0.2307,-0.0207,0.2101,840.6768,0.109338,-378.786231,-378.77935,-378.778406,-378.817295,25.597,-1454.836945888,-1462.9619324201,-1470.666487922,-1360.327815398 -gdb_5022,Cc1coccc1=O,3.35093,2.24755,1.35641,3.3831,66.15,-0.2357,-0.0342,0.2016,854.2167,0.108364,-382.593438,-382.586627,-382.585683,-382.624406,25.413,-1494.73271309,-1502.902252761,-1510.606808263,-1400.523531902 -gdb_5023,CC1=COC=NC1=N,3.35155,2.33199,1.38681,2.8634,67.17,-0.2356,-0.0283,0.2072,841.3165,0.109115,-378.756978,-378.750217,-378.749273,-378.787916,25.241,-1436.4804251111,-1444.680712723,-1452.385268225,-1341.892228487 -gdb_5024,Cc1cocnc1=O,3.3985,2.33434,1.39565,4.5175,61.61,-0.253,-0.044,0.2089,822.5041,0.096539,-398.652087,-398.645376,-398.644432,-398.68313,24.438,-1382.9313170871,-1390.274427405,-1397.385986902,-1295.146573041 -gdb_5025,c1c[nH]cc(c1=O)N,3.47783,2.25677,1.37047,5.7604,69.26,-0.1885,-0.0073,0.1812,837.3109,0.110468,-378.782073,-378.775416,-378.774471,-378.812486,26.371,-1452.227763466,-1460.493312014,-1468.197240007,-1357.310124617 -gdb_5026,NC1=CNC=NC1=N,3.47421,2.34748,1.4026,5.177,70.44,-0.1852,-0.0011,0.1841,823.8058,0.110996,-374.941578,-374.934875,-374.933931,-374.972078,26.39,-1391.443476672,-1399.679532297,-1407.384087799,-1296.22024094 -gdb_5027,c1c(c(=O)nc[nH]1)N,3.52541,2.35493,1.41348,6.7756,64.74,-0.203,-0.0151,0.1879,804.01,0.098728,-394.839066,-394.832548,-394.831604,-394.869483,25.296,-1339.387212559,-1346.850804605,-1353.962364102,-1250.849457713 -gdb_5028,c1cocc(c1=O)N,3.51069,2.27307,1.38148,3.0784,64.32,-0.2118,-0.0332,0.1786,818.3816,0.097674,-398.644524,-398.638058,-398.637113,-398.674896,25.128,-1378.18546652,-1385.682316543,-1392.793248531,-1289.979663935 -gdb_5029,NC1=COC=NC1=N,3.50432,2.36297,1.41312,2.6547,65.27,-0.2086,-0.0262,0.1824,805.45,0.098352,-394.808279,-394.801798,-394.800853,-394.838714,25.066,-1320.0680929761,-1327.554902855,-1334.665834843,-1231.541633292 -gdb_5030,c1c(c(=O)nco1)N,3.55554,2.3698,1.42377,4.4578,59.82,-0.2245,-0.0423,0.1822,786.0709,0.085867,-414.703439,-414.697066,-414.696121,-414.73386,24.188,-1266.550987911,-1273.217016018,-1279.734952001,-1184.753307234 -gdb_5031,c1c[nH]cc(c1=O)O,3.36667,2.29138,1.36342,7.3026,64.46,-0.203,-0.0105,0.1925,825.5359,0.097594,-398.647694,-398.64109,-398.640146,-398.678207,25.533,-1380.17467005,-1387.5849238311,-1394.696483328,-1292.057346234 -gdb_5032,OC1=CNC=NC1=N,3.57443,2.35831,1.42086,4.784,65.47,-0.2031,-0.014,0.1891,798.7985,0.099037,-394.82476,-394.81853,-394.817586,-394.854934,24.341,-1330.4100688051,-1338.054383443,-1345.16594294,-1241.719829272 -gdb_5033,c1c(c(=O)nc[nH]1)O,3.61053,2.37177,1.43145,6.2335,59.76,-0.2253,-0.0288,0.1965,779.5788,0.086906,-414.720941,-414.714911,-414.713967,-414.751027,23.164,-1277.533650429,-1284.414914123,-1290.933477615,-1195.5257542371 -gdb_5034,[O-]C1=COC=CC1=[NH2+],3.60478,2.27151,1.39345,4.8714,68.65,-0.1837,-0.0473,0.1364,811.5353,0.097043,-398.628657,-398.622157,-398.621213,-398.659028,25.228,-1368.228781217,-1375.704295934,-1382.815855431,-1280.022351123 -gdb_5035,c1cocc(c1=O)O,3.40167,2.30883,1.37534,4.5514,59.66,-0.2328,-0.0369,0.1959,806.1349,0.084937,-418.510779,-418.504439,-418.503495,-418.541193,24.083,-1306.5302138101,-1313.217577223,-1319.736140715,-1225.088330736 -gdb_5036,Cn1ccccc1=O,3.48521,2.30499,1.39942,3.7931,71.19,-0.2114,-0.0337,0.1777,847.4273,0.121153,-362.73548,-362.728605,-362.727661,-362.766598,25.822,-1571.594407973,-1580.6123398121,-1588.909891319,-1470.741789002 -gdb_5037,Cn1cccnc1=O,3.53333,2.40074,1.44224,5.6132,66.91,-0.2335,-0.0535,0.18,814.8629,0.109378,-378.786153,-378.77942,-378.778476,-378.817206,24.775,-1454.788000186,-1463.0058580501,-1470.710413552,-1360.271967097 -gdb_5038,Cn1ccncc1=O,3.56656,2.32415,1.41955,4.0599,67.36,-0.2262,-0.0563,0.1698,822.6726,0.109211,-378.777619,-378.770826,-378.769882,-378.808817,24.88,-1449.43283838,-1457.613045704,-1465.317601206,-1355.007794096 -gdb_5039,Cn1cnccc1=O,3.54387,2.34565,1.42391,2.2184,66.04,-0.2404,-0.044,0.1963,820.2206,0.10979,-378.791576,-378.784883,-378.783939,-378.822499,24.634,-1458.190981493,-1466.433939717,-1474.138495219,-1363.593372234 -gdb_5040,CN1C=NC=NC1=N,3.54173,2.43737,1.45681,2.68,66.79,-0.2334,-0.0544,0.179,807.3888,0.110597,-374.944527,-374.937897,-374.936953,-374.975358,24.464,-1393.294000713,-1401.575864495,-1409.280419997,-1298.27847046 -gdb_5041,Cn1cncnc1=O,3.59145,2.44383,1.46753,4.3772,61.44,-0.2666,-0.0641,0.2025,788.3709,0.098047,-394.84548,-394.838905,-394.837961,-394.876397,23.626,-1343.412055285,-1350.839879318,-1357.951438815,-1255.188054939 -gdb_5042,N=C1C=CC=NC=N1,3.71909,2.25838,1.53667,2.6138,69.81,-0.2495,-0.0888,0.1607,784.0967,0.098058,-357.652066,-357.645825,-357.644881,-357.682524,23.412,-1358.718882322,-1366.35692187,-1373.468481367,-1270.462879017 -gdb_5043,N=C1C=CN=CC=N1,3.73173,2.24083,1.52544,2.3072,71.06,-0.2438,-0.0947,0.1491,787.5476,0.097735,-357.644244,-357.638002,-357.637058,-357.674729,23.494,-1353.810506924,-1361.447918963,-1368.55947846,-1265.571446362 -gdb_5044,N=C1C=CN=CN=C1,3.82649,2.17767,1.47541,1.1613,72.18,-0.2471,-0.0838,0.1632,799.7733,0.097886,-357.645307,-357.639034,-357.63809,-357.675802,23.489,-1354.477548991,-1362.095508251,-1369.207067748,-1266.244763519 -gdb_5045,N=C1C=NC=CC=N1,3.55189,2.3586,1.60158,2.8058,70.5,-0.2471,-0.0792,0.1679,769.0619,0.097886,-357.650615,-357.644394,-357.64345,-357.681,23.431,-1357.808366763,-1365.458956491,-1372.570515988,-1269.506555301 -gdb_5046,N=C1C=NC=CN=C1,3.65536,2.2534,1.4828,1.237,73.21,-0.2435,-0.0776,0.166,798.1031,0.09764,-357.639733,-357.633436,-357.632492,-357.67034,23.535,-1350.979813825,-1358.582712869,-1365.694272366,-1262.817309361 -gdb_5047,N=C1C=NC=NC=N1,3.70282,2.39654,1.67564,1.0626,64.52,-0.2561,-0.089,0.1672,732.5994,0.086283,-373.704038,-373.69793,-373.696986,-373.73431,22.483,-1242.727608726,-1249.559926718,-1256.07849021,-1160.732262714 -gdb_5048,N=C1N=CC=CC=N1,3.4579,2.45812,1.68733,5.0055,68.42,-0.2555,-0.091,0.1645,750.5746,0.098006,-357.650966,-357.644848,-357.643904,-357.681153,23.278,-1358.028622422,-1365.743845577,-1372.855405074,-1269.602564178 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-gdb_5065,Cc1c(c(c[nH]1)N)N,3.28389,1.9534,1.2443,1.9686,72.5,-0.1707,0.0586,0.2294,963.4187,0.143167,-360.070753,-360.061847,-360.060902,-360.103798,32.534,-1620.763503177,-1630.283442216,-1639.766358224,-1507.388942111 -gdb_5066,Cc1c(c(co1)N)N,3.36515,1.96966,1.25815,1.2843,68.69,-0.1824,0.0411,0.2236,941.4297,0.131225,-379.943813,-379.935454,-379.93451,-379.976303,30.716,-1553.378449212,-1562.35308293,-1571.243630442,-1446.393184784 -gdb_5067,Cc1c(c(c[nH]1)O)N,3.29712,1.97482,1.25298,3.3265,68.17,-0.1765,0.0465,0.223,938.671,0.13127,-379.951166,-379.942805,-379.941861,-379.983556,30.954,-1557.992522889,-1566.9659015891,-1575.856449101,-1450.944507561 -gdb_5068,Cc1c(c[nH]c1N)N,3.24269,1.95737,1.24037,1.0247,71.9,-0.1692,0.0618,0.231,961.5385,0.143053,-360.072531,-360.063561,-360.062617,-360.105889,32.521,-1621.879214179,-1631.358992642,-1640.842536159,-1508.70106343 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-gdb_5073,Cc1c(c(c[nH]1)O)O,3.34843,1.97466,1.25648,2.6253,64.37,-0.1821,0.0462,0.2283,920.9493,0.118155,-399.82668,-399.818274,-399.81733,-399.859099,30.604,-1492.1473760101,-1500.203964061,-1508.5015155681,-1391.855122576 -gdb_5074,Cc1c(c[nH]c1O)N,3.2493,1.98654,1.24525,1.1408,67.68,-0.1629,0.0596,0.2225,937.8787,0.130251,-379.950642,-379.941762,-379.940818,-379.983576,32.045,-1557.663708173,-1566.311409702,-1575.201957214,-1450.9570577411 -gdb_5075,Cc1c(c[nH]c1O)O,3.25844,1.99711,1.24791,2.0232,63.51,-0.1695,0.0469,0.2164,916.6712,0.117221,-399.828273,-399.81922,-399.818276,-399.86267,31.31,-1493.1469978471,-1500.797587575,-1509.0951390821,-1394.095957215 -gdb_5076,Cc1c[nH]c(c1C)C,3.19524,1.89637,1.21697,1.6198,79.76,-0.1859,0.0551,0.241,1025.1236,0.16482,-327.983749,-327.974555,-327.973611,-328.017576,32.973,-1863.376052829,-1874.493629782,-1885.163165309,-1737.7374558671 -gdb_5077,Cc1c[nH]c(c1N)C,3.25692,1.91449,1.23141,1.2159,76.04,-0.1844,0.0552,0.2396,996.9258,0.154062,-344.027033,-344.017998,-344.017054,-344.060503,32.586,-1741.932981041,-1752.261151672,-1762.337691194,-1622.447737333 -gdb_5078,Cc1c[nH]c(c1O)C,3.34084,1.91715,1.2369,1.4874,72.54,-0.1761,0.0535,0.2296,976.9494,0.141062,-363.906355,-363.897187,-363.896243,-363.940436,32.117,-1678.477388434,-1687.833547624,-1697.317091141,-1566.113116858 -gdb_5079,Cc1c[nH]c(c1C)N,3.21773,1.919,1.22818,0.928,75.29,-0.1877,0.0594,0.2471,994.5622,0.153921,-344.029094,-344.01999,-344.019046,-344.06313,32.57,-1743.22627709,-1753.5111496,-1763.587689122,-1624.096203476 -gdb_5080,Cc1c[nH]c(c1O)N,3.36684,1.93561,1.24666,0.6467,67.9,-0.1784,0.0582,0.2366,947.4946,0.130515,-379.950545,-379.941701,-379.940757,-379.983819,31.552,-1557.6028398,-1566.2731316531,-1575.163679165,-1451.109542428 -gdb_5081,Cc1c[nH]c(c1C)O,3.2245,1.94719,1.23257,0.6786,71.26,-0.1739,0.0586,0.2325,970.7644,0.14111,-363.90716,-363.898166,-363.897222,-363.940783,32.073,-1678.982533179,-1688.447878935,-1697.931422452,-1566.330862481 -gdb_5082,Cc1c[nH]c(c1N)O,3.28718,1.97365,1.25091,0.599,67.43,-0.1728,0.0683,0.2411,940.7527,0.131393,-379.953215,-379.944968,-379.944024,-379.985305,30.879,-1559.27828883,-1568.3232035561,-1577.213751068,-1452.042020802 -gdb_5083,Cc1c[nH]c(c1O)O,3.34667,1.96956,1.2532,1.1495,63.75,-0.173,0.0602,0.2332,923.3955,0.118091,-399.827358,-399.818962,-399.818018,-399.859657,30.724,-1492.572827112,-1500.635690253,-1508.93324176,-1392.205272598 -gdb_5084,Cc1coc(c1C)C,3.23331,1.91394,1.22973,0.8637,75.4,-0.2022,0.0326,0.2347,1004.6311,0.152587,-347.855566,-347.846778,-347.845833,-347.888826,31.41,-1795.211005177,-1805.69479804,-1815.770710053,-1675.954174745 -gdb_5085,Cc1coc(c1N)C,3.34074,1.92388,1.24215,1.6215,72.26,-0.1845,0.0363,0.2209,976.6706,0.141815,-363.899138,-363.890534,-363.88959,-363.931974,31.136,-1673.948655981,-1683.658730247,-1693.142273764,-1560.8031357 -gdb_5086,Cc1coc(c1O)C,3.38802,1.93093,1.24909,1.8049,68.47,-0.1931,0.0302,0.2233,957.1411,0.128941,-383.776704,-383.768042,-383.767098,-383.809955,30.399,-1609.3911575701,-1618.17628357,-1627.066831082,-1503.243617657 -gdb_5087,Cc1coc(c1C)N,3.24968,1.95672,1.24216,1.5625,71.88,-0.1768,0.0464,0.2232,971.8014,0.141646,-363.901287,-363.892609,-363.891665,-363.934296,31.301,-1675.2971728221,-1684.960811422,-1694.444354939,-1562.260211598 -gdb_5088,Cc1coc(c1N)N,3.36707,1.95425,1.257,0.9712,68.29,-0.1845,0.0356,0.22,944.9463,0.131404,-379.946842,-379.938667,-379.937723,-379.978865,30.508,-1555.2791739731,-1564.369269347,-1573.259816859,-1448.000862842 -gdb_5089,Cc1coc(c1O)N,3.37766,1.97424,1.26238,0.8497,64.67,-0.1783,0.0411,0.2194,924.9676,0.118259,-399.820741,-399.812437,-399.811493,-399.853124,30.07,-1488.4206000591,-1496.541194028,-1504.838745535,-1388.105756301 -gdb_5090,Cc1coc(c1N)O,3.37355,1.97309,1.26132,0.5202,64.05,-0.1829,0.0368,0.2197,922.8387,0.118414,-399.82175,-399.813529,-399.812585,-399.853992,29.9,-1489.0537566401,-1497.226433856,-1505.523985363,-1388.650434113 -gdb_5091,c1c(c(c([nH]1)N)O)O,3.36738,2.00564,1.26687,2.0623,60.39,-0.1718,0.0488,0.2206,890.297,0.107538,-415.870266,-415.862132,-415.861188,-415.902155,30.172,-1370.89381194,-1378.231902186,-1385.936457688,-1276.646352703 -gdb_5092,c1c(c(c([nH]1)O)N)O,3.33145,2.02498,1.26812,3.1561,59.68,-0.1691,0.0439,0.2131,885.5535,0.107805,-415.872998,-415.865024,-415.864079,-415.904643,30.025,-1372.608166528,-1380.046658214,-1387.750586207,-1278.207595095 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-gdb_5101,CN1C(=N)OC=C1O,3.43359,2.20063,1.35253,3.9523,60.7,-0.1817,0.0433,0.225,850.2761,0.106895,-415.872769,-415.864851,-415.863907,-415.905535,28.142,-1372.464466967,-1379.938099157,-1387.642654659,-1278.767333123 -gdb_5102,Cc1c[nH]c(=O)n1C,3.39132,2.1029,1.31949,3.7868,67.28,-0.1845,0.0461,0.2306,904.5677,0.131122,-379.99001,-379.981892,-379.980948,-380.022261,29.338,-1582.367482485,-1591.493345872,-1600.383893384,-1475.232243406 -gdb_5103,Cn1c(c[nH]c1=O)N,3.42135,2.14828,1.3354,4.5593,63.65,-0.1743,0.058,0.2323,872.6653,0.119996,-396.033605,-396.025455,-396.024511,-396.065899,29.326,-1461.119565996,-1469.336168842,-1477.633720349,-1360.388683771 -gdb_5104,Cn1c(c[nH]c1=O)O,3.43507,2.17467,1.34292,4.4805,59.51,-0.179,0.0521,0.2311,850.4343,0.107184,-415.910643,-415.90251,-415.901566,-415.943133,28.641,-1396.230742833,-1403.569460588,-1411.27401609,-1302.360416505 -gdb_5105,Cc1coc(=O)n1C,3.41846,2.12956,1.33412,5.045,63.06,-0.2075,0.0298,0.2373,885.2419,0.118837,-399.861763,-399.853993,-399.853049,-399.893854,27.735,-1514.162274257,-1522.617958032,-1530.915509539,-1413.664197871 -gdb_5106,Cn1c(coc1=O)N,3.44856,2.18043,1.35164,5.6733,59.58,-0.1964,0.0429,0.2393,852.6429,0.107918,-415.905685,-415.89803,-415.897086,-415.937585,27.558,-1393.119553211,-1400.758220268,-1408.46277577,-1298.878996573 -gdb_5107,Cc1ccc(n1C)C,3.326,1.97803,1.27008,2.0121,80.08,-0.1829,0.0494,0.2322,989.8518,0.165408,-327.976309,-327.967534,-327.96659,-328.009566,31.869,-1858.707385869,-1870.087889093,-1880.75742462,-1732.711108777 -gdb_5108,Cc1ccc(n1C)N,3.35536,2.00958,1.28391,1.4756,76.14,-0.1765,0.0562,0.2327,958.9216,0.154469,-344.02229,-344.013622,-344.012678,-344.055165,31.624,-1738.956705854,-1749.515172288,-1759.59171181,-1619.098094291 -gdb_5109,Cc1ccc(n1C)O,3.36767,2.04026,1.29104,1.0461,71.79,-0.1712,0.0636,0.2348,934.9865,0.141658,-363.900932,-363.892266,-363.891322,-363.93413,31.034,-1675.074407127,-1684.745575835,-1694.229119352,-1562.156045104 -gdb_5110,Cc1cnc(n1C)O,3.45181,2.06769,1.31439,2.5525,67.1,-0.1925,0.0531,0.2456,908.799,0.131175,-379.971533,-379.963403,-379.962459,-380.004027,29.167,-1570.7729986921,-1579.8913319711,-1588.781879483,-1463.7902443 -gdb_5111,Cn1c(ccc1N)N,3.38797,2.04181,1.2973,1.4249,72.35,-0.1651,0.0632,0.2284,928.2778,0.143525,-360.067058,-360.058404,-360.05746,-360.100169,31.402,-1618.444857422,-1628.122928729,-1637.606472246,-1505.11171195 -gdb_5112,Cn1c(ccc1O)N,3.40127,2.06453,1.30387,0.3023,67.87,-0.1708,0.0649,0.2357,905.9197,0.130813,-379.945822,-379.937272,-379.936327,-379.979186,30.711,-1554.639114793,-1563.493894292,-1572.383814295,-1448.202293231 -gdb_5113,Cn1c(cnc1O)N,3.48298,2.09623,1.32795,2.1184,63.25,-0.1898,0.0553,0.245,879.2969,0.120304,-396.015958,-396.007916,-396.006972,-396.048488,28.855,-1450.045914673,-1458.330288491,-1466.627839998,-1349.463124572 -gdb_5114,Cn1c(ccc1O)O,3.41271,2.1028,1.31194,0.3603,63.48,-0.1609,0.0699,0.2308,881.179,0.117948,-399.823163,-399.814583,-399.813639,-399.856735,30.225,-1489.9404268571,-1497.887828342,-1506.185379849,-1390.3716913 -gdb_5115,Cc1ncc(n1C)O,3.43663,2.06972,1.31301,2.9614,67.37,-0.1898,0.0487,0.2385,908.5869,0.130352,-379.962634,-379.954105,-379.953161,-379.996519,29.716,-1565.188796101,-1574.056753289,-1582.947300801,-1459.078906728 -gdb_5116,Cn1c(cnc1O)O,3.49523,2.13505,1.33659,1.8185,59.15,-0.1819,0.0616,0.2435,854.6354,0.10751,-415.892539,-415.884545,-415.883601,-415.925405,28.251,-1384.870319897,-1392.296261403,-1400.000816905,-1291.235936953 -gdb_5117,Cc1ccn(c1C)C,3.26166,1.95792,1.2521,1.8963,79.78,-0.187,0.0538,0.2409,1001.5012,0.165026,-327.97487,-327.965809,-327.964864,-328.009102,32.115,-1857.804400418,-1869.005436068,-1879.674344086,-1732.419944601 -gdb_5118,Cc1ccn(c1N)C,3.33445,1.97501,1.26758,1.364,76.15,-0.1845,0.0543,0.2388,973.8668,0.15417,-344.021026,-344.01209,-344.011146,-344.054826,31.846,-1738.163534478,-1748.5538285,-1758.630368022,-1618.88536874 -gdb_5119,Cc1ccn(c1O)C,3.42363,1.98199,1.2756,0.9997,71.99,-0.1746,0.0591,0.2337,953.1466,0.141357,-363.898963,-363.890061,-363.889116,-363.932788,31.237,-1673.838841906,-1683.36191849,-1692.844834498,-1561.313928026 -gdb_5120,Cc1c(ccn1C)N,3.28407,1.99298,1.2646,1.5282,76.16,-0.1724,0.0528,0.2252,969.4889,0.15419,-344.018419,-344.009508,-344.008564,-344.051963,31.902,-1736.527618515,-1746.933600262,-1757.010139784,-1617.088810473 -gdb_5121,Cn1ccc(c1O)N,3.45138,2.02224,1.29445,0.3327,67.95,-0.1728,0.0609,0.2337,919.1874,0.131537,-379.945056,-379.93687,-379.935926,-379.977567,30.078,-1554.1584428991,-1563.241635674,-1572.132183186,-1447.18635616 -gdb_5122,Cc1c(ccn1C)O,3.298,2.01219,1.26956,1.5699,72.14,-0.1756,0.0515,0.2271,946.7891,0.141495,-363.897709,-363.888925,-363.88798,-363.931155,31.174,-1673.05194562,-1682.649068266,-1692.131984274,-1560.289205829 -gdb_5123,Cn1ccc(c1N)O,3.3786,2.02138,1.2833,0.4295,68.24,-0.1757,0.0517,0.2274,920.701,0.130842,-379.942715,-379.934129,-379.933185,-379.975782,30.763,-1552.68944433,-1561.521633505,-1570.412181017,-1446.066252595 -gdb_5124,Cn1ccc(c1O)O,3.46184,2.03046,1.2939,1.251,64.02,-0.1719,0.0568,0.2287,899.1381,0.118208,-399.819234,-399.810911,-399.809967,-399.851941,29.949,-1487.474943996,-1495.583615294,-1503.881166801,-1387.363413154 -gdb_5125,Cc1c(n(cn1)C)C,3.32703,1.98352,1.27222,3.7207,75.35,-0.2027,0.0408,0.2435,975.7154,0.153966,-344.038598,-344.029862,-344.028918,-344.071997,30.752,-1749.190122626,-1759.705918448,-1769.78245797,-1629.660325779 -gdb_5126,Cc1c(n(cn1)C)O,3.50656,2.00162,1.29486,2.879,67.78,-0.1906,0.0488,0.2394,928.0235,0.130176,-379.961004,-379.952305,-379.951361,-379.994995,29.82,-1564.165956431,-1572.927237089,-1581.817784601,-1458.122583012 -gdb_5127,Cc1c(ncn1C)N,3.35439,2.02062,1.28488,3.1999,71.94,-0.1792,0.0401,0.2193,943.8064,0.143346,-360.085914,-360.07741,-360.076466,-360.118661,30.414,-1630.277167126,-1640.049364783,-1649.5329083,-1516.715608378 -gdb_5128,Cn1cnc(c1O)N,3.53309,2.04377,1.31444,1.7885,63.76,-0.1902,0.0471,0.2373,894.3026,0.120312,-396.009657,-396.001617,-396.000673,-396.042375,28.725,-1446.091980464,-1454.3776093,-1462.675160807,-1345.627162055 -gdb_5129,Cc1c(ncn1C)O,3.37416,2.0396,1.29177,3.0628,67.85,-0.1878,0.0356,0.2234,920.9798,0.131044,-379.967792,-379.95963,-379.958685,-380.000198,29.29,-1568.425487523,-1577.523740514,-1586.413660517,-1461.387512339 -gdb_5130,Cn1cnc(c1N)O,3.46144,2.04827,1.3061,2.1294,63.77,-0.1891,0.0373,0.2264,894.5503,0.120189,-396.012252,-396.004104,-396.00316,-396.045141,28.947,-1447.720366319,-1455.938224183,-1464.23577569,-1347.362851949 -gdb_5131,Cn1cnc(c1O)O,3.5594,2.05314,1.31282,1.9829,60.04,-0.1769,0.042,0.2189,874.1001,0.107035,-415.887085,-415.87886,-415.877916,-415.91984,28.684,-1381.447885811,-1388.728872738,-1396.43342824,-1287.743849368 -gdb_5132,Cn1ccn(c1=O)C,3.65219,2.06609,1.34201,3.2929,67.79,-0.187,0.0368,0.2238,901.7142,0.131201,-379.981176,-379.973079,-379.972134,-380.013737,28.661,-1576.824067979,-1585.963109055,-1594.853029058,-1469.88335669 -gdb_5133,C#CCc1ccc[nH]1,5.7831,1.35854,1.13068,1.3725,72.75,-0.1993,0.0424,0.2416,1013.363,0.119675,-325.52953,-325.52215,-325.521206,-325.561741,27.726,-1579.0347821861,-1587.7364494891,-1596.034000996,-1479.124054224 -gdb_5134,C#CCc1ccco1,5.59265,1.31571,1.19412,0.8466,68.98,-0.2215,0.0142,0.2357,995.2445,0.107046,-345.396532,-345.389366,-345.388422,-345.428602,26.441,-1507.848278699,-1515.7956801841,-1523.500235686,-1414.5866361011 -gdb_5135,C#CCc1cnc[nH]1,5.99902,1.34943,1.13949,3.3267,68.25,-0.2206,0.0291,0.2498,990.7781,0.108472,-341.588156,-341.580995,-341.580051,-341.620262,26.274,-1467.2189534761,-1475.168864997,-1482.873420499,-1373.6197110361 -gdb_5136,C#CCc1cnco1,5.84091,1.31609,1.19677,1.5673,64.52,-0.2454,-0.0018,0.2436,972.6386,0.095829,-361.456505,-361.449534,-361.44859,-361.488438,25.086,-1396.877704612,-1404.0582900991,-1411.169849596,-1309.907467248 -gdb_5137,C#CCc1[nH]ccn1,6.09056,1.40047,1.14661,3.0567,68.03,-0.2188,0.0338,0.2526,979.1936,0.108259,-341.59178,-341.58458,-341.583635,-341.624388,26.399,-1469.493046092,-1477.4184847621,-1485.122412755,-1376.2088131701 -gdb_5138,C#CCc1ncco1,5.84754,1.36239,1.21214,1.2806,64.41,-0.2447,-0.0007,0.244,960.6157,0.095668,-361.458164,-361.451175,-361.450231,-361.490223,25.199,-1397.918742043,-1405.088032368,-1412.199591865,-1311.0275708131 -gdb_5139,c1cc([nH]c1)CC#N,5.80918,1.35077,1.1419,2.466,67.92,-0.2158,0.0227,0.2386,988.0306,0.109366,-341.637234,-341.630196,-341.629252,-341.669419,25.664,-1498.015840178,-1506.0429353061,-1513.747490808,-1404.466170949 -gdb_5140,c1cc(oc1)CC#N,5.67215,1.31536,1.20006,4.157,64.16,-0.2378,-0.0033,0.2345,969.2512,0.09684,-361.504106,-361.497329,-361.496385,-361.535985,24.298,-1426.747760521,-1434.050082754,-1441.161642251,-1339.743637671 -gdb_5141,c1c([nH]cn1)CC#N,6.03239,1.33816,1.14937,2.0842,63.53,-0.2384,0.0097,0.2481,966.9679,0.098103,-357.69495,-357.688121,-357.687177,-357.72706,24.249,-1385.628978278,-1392.8980425341,-1400.009602031,-1298.409619841 -gdb_5142,c1c(ocn1)CC#N,5.94254,1.31522,1.20041,3.1356,59.77,-0.2631,-0.0191,0.244,947.5007,0.085555,-377.562846,-377.556254,-377.55531,-377.594577,22.991,-1315.003467837,-1321.5326989821,-1328.051262474,-1234.283847622 -gdb_5143,c1cnc([nH]1)CC#N,6.14356,1.41373,1.15744,1.2681,63.13,-0.2342,0.0155,0.2496,949.0782,0.097919,-357.698499,-357.691634,-357.69069,-357.731445,24.32,-1387.856007719,-1395.102481651,-1402.214041148,-1301.161246806 -gdb_5144,c1coc(n1)CC#N,5.93932,1.36332,1.21731,3.585,59.7,-0.2612,-0.0189,0.2423,934.9598,0.085402,-377.564435,-377.55783,-377.556886,-377.596274,23.092,-1316.000579638,-1322.521653166,-1329.040216658,-1235.348730395 -gdb_5145,C#CCc1cc[nH]c1,6.02522,1.29691,1.07417,1.8735,71.97,-0.2042,0.0461,0.2503,1045.6809,0.119472,-325.527559,-325.520091,-325.519147,-325.559861,28.032,-1577.797961947,-1586.444408458,-1594.741959965,-1477.9443373041 -gdb_5146,C#CCc1c[nH]cn1,6.26334,1.32101,1.0982,3.281,67.76,-0.2222,0.0311,0.2533,1012.4001,0.10817,-341.589856,-341.582651,-341.581707,-341.621857,26.606,-1468.285718776,-1476.2080199011,-1483.912575403,-1374.620587891 -gdb_5147,C#CCc1ccoc1,5.79779,1.25508,1.1199,0.4713,67.94,-0.2261,0.0165,0.2425,1025.7413,0.107129,-345.39392,-345.386751,-345.385806,-345.426103,26.464,-1506.209225191,-1514.1547441491,-1521.858672142,-1413.0184911101 -gdb_5148,C#CCc1cocn1,6.36414,1.32287,1.10256,0.961,63.44,-0.2452,0.0017,0.2469,994.4071,0.09571,-361.457954,-361.451,-361.450056,-361.48972,25.207,-1397.786965153,-1404.9782182931,-1412.08977779,-1310.711933786 -gdb_5149,c1c[nH]cc1CC#N,5.6794,1.24759,1.13295,5.4909,67.51,-0.2212,0.027,0.2483,1017.2512,0.109428,-341.63637,-341.629305,-341.628361,-341.668771,25.774,-1497.473672402,-1505.483824787,-1513.188380289,-1404.059545117 -gdb_5150,c1c(nc[nH]1)CC#N,6.31314,1.33345,1.10839,4.3145,62.85,-0.238,0.0169,0.255,980.9294,0.098,-357.698849,-357.692033,-357.691089,-357.730745,24.398,-1388.075635869,-1395.352857742,-1402.464417239,-1300.721990506 -gdb_5151,c1cocc1CC#N,5.86879,1.25331,1.12638,3.5286,63.12,-0.2412,0.0009,0.2421,999.3313,0.096921,-361.502015,-361.49523,-361.494286,-361.534033,24.317,-1425.435639202,-1432.732941363,-1439.84450086,-1338.518740103 -gdb_5152,c1c(nco1)CC#N,6.43649,1.33109,1.11049,2.7651,58.63,-0.2619,-0.0129,0.249,964.9434,0.085446,-377.565209,-377.558622,-377.557677,-377.596865,23.085,-1316.486271604,-1323.0186402941,-1329.536576277,-1235.719588214 -gdb_5153,C#CCn1cccc1,5.34585,1.30412,1.24495,1.6363,72.64,-0.2053,0.0273,0.2326,995.5139,0.119384,-325.517427,-325.51007,-325.509126,-325.550064,27.317,-1571.440040759,-1580.156140769,-1588.453692276,-1471.7966316311 -gdb_5154,C#CCn1ccnc1,5.87708,1.31802,1.19645,3.6146,68.12,-0.2259,0.0184,0.2443,981.361,0.108271,-341.57657,-341.569438,-341.568493,-341.609035,25.858,-1459.948634202,-1467.916743484,-1475.620671477,-1366.574667493 -gdb_5155,c1ccn(c1)CC#N,5.41924,1.31188,1.2468,3.2316,67.91,-0.2207,0.0069,0.2276,969.223,0.109062,-341.622653,-341.615678,-341.614734,-341.65489,25.277,-1488.866131449,-1496.932759644,-1504.637315146,-1395.349092688 -gdb_5156,c1cn(cn1)CC#N,5.85291,1.31397,1.21649,3.3754,63.45,-0.2418,-0.0035,0.2383,953.9763,0.097818,-357.680373,-357.673588,-357.672644,-357.712649,23.892,-1376.481779585,-1383.778454237,-1390.890013734,-1289.366587642 -gdb_5157,c1cc(oc1)NC=N,5.19249,1.42315,1.35561,2.337,65.51,-0.2211,0.0155,0.2366,926.9385,0.108586,-378.742724,-378.735524,-378.73458,-378.775642,25.764,-1427.535911825,-1435.460722986,-1443.165278488,-1334.190183021 -gdb_5158,c1c(ocn1)NC=N,5.43323,1.44869,1.34384,3.6676,61.3,-0.2378,-0.0004,0.2375,902.877,0.097294,-394.802469,-394.795422,-394.794478,-394.834933,24.529,-1316.422265686,-1323.553905471,-1330.665464968,-1229.169021763 -gdb_5159,c1coc(n1)NC=N,6.2125,1.45952,1.18186,3.5362,64.51,-0.213,-0.0022,0.2108,944.0356,0.097477,-394.805018,-394.798165,-394.797221,-394.836808,24.542,-1318.021786127,-1325.275162658,-1332.386722155,-1230.345601138 -gdb_5160,N=COC1=CC=CN1,7.53069,1.21293,1.06948,2.3335,67.39,-0.2043,0.0102,0.2145,1048.3708,0.108604,-378.746816,-378.739725,-378.738781,-378.778738,25.917,-1430.1036786531,-1438.096888295,-1445.801443797,-1336.132950885 -gdb_5161,N=COC1=CC=CO1,7.60172,1.26826,1.113,2.997,63.53,-0.2204,0.0022,0.2226,1003.8999,0.095972,-398.6149,-398.608018,-398.607074,-398.646971,24.489,-1359.596139904,-1366.831946183,-1373.94350568,-1272.45647511 -gdb_5162,N=COC1=CN=CN1,7.86555,1.21475,1.07466,2.197,63.06,-0.2239,0.0008,0.2247,1024.4979,0.097342,-394.80354,-394.79669,-394.795746,-394.835335,24.443,-1317.094327825,-1324.349586883,-1331.46114638,-1229.421280381 -gdb_5163,N=COC1=CN=CO1,7.99309,1.25911,1.11803,2.665,59.08,-0.2431,-0.0102,0.2329,982.6319,0.084608,-414.672367,-414.665657,-414.664713,-414.704451,23.172,-1247.053028263,-1253.507585837,-1260.026149329,-1166.298895053 -gdb_5164,N=COC1=NC=CN1,8.01949,1.26192,1.09035,2.2057,63.12,-0.2182,0.0049,0.223,1010.1421,0.097445,-394.813323,-394.806423,-394.805479,-394.845195,24.561,-1323.233248372,-1330.45713198,-1337.568691477,-1235.608519121 -gdb_5165,N=COC1=NC=CO1,8.23186,1.28429,1.11096,2.4095,59.19,-0.2391,-0.0111,0.228,982.6666,0.084916,-414.680455,-414.673808,-414.672864,-414.712247,23.112,-1252.128321055,-1258.622411696,-1265.140975188,-1171.190955217 -gdb_5166,c1cc([nH]c1)CC=O,5.29579,1.37688,1.16879,0.9021,69.81,-0.2069,-0.0295,0.1775,991.1093,0.119752,-362.70942,-362.702017,-362.701072,-362.74254,26.488,-1555.2415234331,-1563.9281305201,-1572.225054518,-1455.64517748 -gdb_5167,c1cc(oc1)CC=O,6.09023,1.18139,1.09225,2.5002,65.27,-0.2238,-0.0281,0.1957,1049.5223,0.106848,-382.57717,-382.569956,-382.569011,-382.610145,25.332,-1484.5243966781,-1492.4410502221,-1500.144978215,-1391.5746260531 -gdb_5168,c1c([nH]cn1)CC=O,5.49044,1.47456,1.17884,3.4522,63.85,-0.2188,-0.0425,0.1762,948.8085,0.108528,-378.770645,-378.763688,-378.762744,-378.802769,24.825,-1445.0565906141,-1453.133886462,-1460.838441964,-1351.2126196641 -gdb_5169,c1c(ocn1)CC=O,6.44368,1.17083,1.08718,1.8919,60.75,-0.244,-0.0376,0.2064,1032.2852,0.095566,-398.636505,-398.62948,-398.628536,-398.669244,24.038,-1373.1534718491,-1380.2995443411,-1387.411103838,-1286.432983067 -gdb_5170,c1cnc([nH]1)CC=O,5.46653,1.51631,1.19553,1.7797,63.78,-0.2179,-0.0413,0.1766,939.4028,0.108417,-378.774228,-378.767257,-378.766313,-378.806777,24.894,-1447.304955361,-1455.373466083,-1463.078021585,-1353.7276757361 -gdb_5171,c1coc(n1)CC=O,6.27944,1.23691,1.12039,2.2108,60.71,-0.247,-0.0363,0.2106,1007.06,0.095514,-398.638394,-398.631367,-398.630423,-398.671434,24.057,-1374.33883635,-1381.4836538241,-1388.595213321,-1287.807227777 -gdb_5172,c1cc([nH]c1)NC=O,5.82977,1.43658,1.15257,5.0817,68.14,-0.1898,0.0074,0.1972,965.7687,0.108947,-378.77639,-378.769163,-378.768218,-378.808614,26.359,-1448.661629819,-1456.569498237,-1464.27342623,-1354.880409769 -gdb_5173,c1cc(oc1)NC=O,5.9793,1.46401,1.17606,2.8904,63.98,-0.2061,-0.0074,0.1987,937.4761,0.096818,-398.650032,-398.643327,-398.642383,-398.68135,24.502,-1381.641786092,-1388.988661464,-1396.100220961,-1294.029607021 -gdb_5174,c1c([nH]cn1)NC=O,5.94678,1.46031,1.17241,6.6073,63.22,-0.2079,-0.0026,0.2053,935.1082,0.097672,-394.833774,-394.826818,-394.825873,-394.865689,24.896,-1336.066434931,-1343.255178035,-1350.366110023,-1248.468688567 -gdb_5175,c1c(ocn1)NC=O,5.5239,1.44104,1.34352,3.6551,57.03,-0.253,-0.0111,0.2419,884.7173,0.085155,-414.703548,-414.6968,-414.695856,-414.736104,23.204,-1266.619386392,-1273.050098624,-1279.568662116,-1186.16143743 -gdb_5176,c1cnc([nH]1)NC=O,5.84303,1.57973,1.24353,0.8095,63.24,-0.2113,-0.0119,0.1994,894.0098,0.098712,-394.851444,-394.845,-394.844055,-394.882226,23.909,-1347.154518961,-1354.664546673,-1361.775478661,-1258.8458049 -gdb_5177,c1coc(n1)NC=O,6.27237,1.46713,1.18903,4.4455,59.69,-0.2301,-0.0184,0.2117,918.766,0.085214,-414.706177,-414.699556,-414.698612,-414.737869,23.309,-1268.269107553,-1274.779513428,-1281.29807692,-1187.268990815 -gdb_5178,c1cc([nH]c1)OC=O,7.4733,1.20659,1.07486,3.2759,62.07,-0.2164,-0.0081,0.2083,1023.7409,0.096318,-398.649298,-398.642393,-398.641449,-398.681011,24.894,-1381.181194486,-1388.4025680581,-1395.514127555,-1293.81688147 -gdb_5179,c1cc(oc1)OC=O,7.54259,1.25057,1.11834,3.6474,57.93,-0.2348,-0.0143,0.2206,983.0647,0.083633,-418.51665,-418.509908,-418.508964,-418.548982,23.451,-1310.2143191491,-1316.649423944,-1323.167987436,-1229.9759983371 -gdb_5180,c1c([nH]cn1)OC=O,7.81162,1.20657,1.07978,2.8525,57.89,-0.2377,-0.0179,0.2198,1000.5416,0.085025,-414.705457,-414.698786,-414.697842,-414.737051,23.44,-1267.8173010731,-1274.296331498,-1280.81489499,-1186.755688453 -gdb_5181,c1c(ocn1)OC=O,7.97847,1.22547,1.10648,1.7897,54,-0.2596,-0.0284,0.2312,972.1573,0.07241,-434.573876,-434.567407,-434.566463,-434.605587,22.089,-1197.5199778391,-1203.237212338,-1209.162779825,-1123.269347905 -gdb_5182,c1cnc([nH]1)OC=O,8.05652,1.25277,1.08801,4.1565,58.08,-0.23,-0.0153,0.2147,988.9973,0.084993,-414.71371,-414.706937,-414.705993,-414.745694,23.621,-1272.99613285,-1279.411157357,-1285.929720849,-1192.17924874 -gdb_5183,c1coc(n1)OC=O,8.26878,1.27461,1.10841,3.5116,54.18,-0.2518,-0.031,0.2208,961.9458,0.07244,-434.580143,-434.573624,-434.57268,-434.611947,22.209,-1201.4525767421,-1207.138435791,-1213.064003278,-1127.260305145 -gdb_5184,c1c(nc[nH]1)NC=N,5.86768,1.4763,1.17953,0.8967,67.07,-0.1912,0.0266,0.2178,951.3085,0.110724,-374.944808,-374.937976,-374.937032,-374.975964,25.593,-1393.470330742,-1401.625437706,-1409.329993208,-1298.658740914 -gdb_5185,c1cocc1NC=N,5.75014,1.44959,1.15773,3.3107,66.52,-0.1988,0.0163,0.2151,965.6104,0.109305,-378.74518,-378.738302,-378.737357,-378.77643,25.742,-1429.077073929,-1437.203942988,-1444.907870981,-1334.684660113 -gdb_5186,c1c(nco1)NC=N,5.94199,1.49035,1.1915,1.7626,62.35,-0.2107,0.0033,0.214,928.6223,0.098141,-394.812716,-394.806114,-394.805169,-394.843746,24.255,-1322.852350409,-1330.263231699,-1337.374163687,-1234.69925858 -gdb_5187,N=COC1=CNC=C1,7.4518,1.19652,1.05809,4.9613,66.83,-0.213,0.0228,0.2359,1055.7819,0.108644,-378.744367,-378.737269,-378.736325,-378.776342,25.96,-1428.566909112,-1436.555726191,-1444.260281693,-1334.629439321 -gdb_5188,N=COC1=CNC=N1,8.05017,1.23997,1.07447,4.9598,63.68,-0.215,0.0157,0.2307,1019.4118,0.097523,-394.810379,-394.803457,-394.802513,-394.84278,24.513,-1321.385861876,-1328.595940286,-1335.707499783,-1234.093084886 -gdb_5189,N=COC1=COC=C1,7.68041,1.19966,1.05669,2.5689,62.66,-0.2304,0.0021,0.2325,1037.8077,0.096196,-398.609762,-398.602988,-398.602044,-398.641435,24.414,-1356.371998662,-1363.675575913,-1370.78713541,-1268.982585286 -gdb_5190,N=COC1=COC=N1,8.28246,1.23584,1.07538,2.681,59.45,-0.2357,-0.0124,0.2233,1002.1546,0.084929,-414.676084,-414.669399,-414.668455,-414.708249,23.164,-1249.385479216,-1255.855724515,-1262.374288007,-1168.682174235 -gdb_5191,c1c[nH]cc1CC=O,5.79812,1.17481,1.06675,3.7926,68.67,-0.2115,-0.0109,0.2007,1074.1275,0.119557,-362.707475,-362.700008,-362.699063,-362.740998,26.694,-1554.021018428,-1562.667464939,-1570.964388937,-1454.6775586021 -gdb_5192,c1c(nc[nH]1)CC=O,6.08773,1.17626,1.09015,4.9465,64.2,-0.2243,-0.0134,0.2109,1047.3785,0.108232,-378.769235,-378.762027,-378.761083,-378.802114,25.352,-1444.171802924,-1452.091594013,-1459.796149515,-1350.801601269 -gdb_5193,c1cocc1CC=O,6.05089,1.13834,1.05528,2.4894,63.96,-0.2296,-0.0233,0.2063,1071.6651,0.106934,-382.573508,-382.566287,-382.565343,-382.606586,25.328,-1482.2264587201,-1490.138719701,-1497.843275203,-1389.3413215221 -gdb_5194,c1c(nco1)CC=O,6.36093,1.16224,1.07744,2.6706,59.8,-0.2427,-0.0258,0.217,1037.8001,0.095672,-398.636582,-398.6296,-398.628656,-398.669203,24.05,-1373.201790042,-1380.374845421,-1387.486404918,-1286.407255198 -gdb_5195,c1c[nH]cc1NC=O,5.74316,1.44515,1.15461,3.0214,66.47,-0.1958,0.0191,0.2149,962.5131,0.109626,-378.781246,-378.77433,-378.773386,-378.812574,25.902,-1451.708813523,-1459.8118372401,-1467.516392742,-1357.365345409 -gdb_5196,c1c(nc[nH]1)NC=O,5.93238,1.48673,1.1888,2.5392,62.23,-0.2084,0.0107,0.2192,925.2434,0.098458,-394.846966,-394.840358,-394.839414,-394.878032,24.302,-1344.344533659,-1351.751649895,-1358.863209392,-1256.214032154 -gdb_5197,c1cocc1NC=O,5.81648,1.46071,1.16751,3.9072,61.79,-0.215,0.0005,0.2155,939.1887,0.097057,-398.647092,-398.640449,-398.639505,-398.678263,24.439,-1379.796909632,-1387.182690562,-1394.294250059,-1292.092486738 -gdb_5198,c1c(nco1)NC=O,6.01175,1.50094,1.20107,2.1054,57.62,-0.2291,-0.0112,0.2179,902.9332,0.085822,-414.713562,-414.707165,-414.706221,-414.744531,23.01,-1272.9032615181,-1279.554229409,-1286.072792901,-1191.449455773 -gdb_5199,c1c[nH]cc1OC=O,7.47808,1.18272,1.06018,5.5795,61.4,-0.2224,0.0046,0.227,1033.5764,0.096396,-398.647816,-398.640869,-398.639925,-398.679885,24.892,-1380.251226148,-1387.446244342,-1394.557803839,-1293.110306336 -gdb_5200,c1c(nc[nH]1)OC=O,8.01427,1.23333,1.08028,6.491,58.1,-0.2314,0.0035,0.2349,994.3483,0.085218,-414.712185,-414.705512,-414.704568,-414.743792,23.487,-1272.039181625,-1278.516957032,-1285.035520524,-1190.985726622 -gdb_5201,c1cocc1OC=O,7.65736,1.18729,1.06009,3.2382,57.51,-0.2434,-0.0083,0.2351,1015.4465,0.083865,-418.51239,-418.505766,-418.504822,-418.54399,23.417,-1307.541130809,-1314.050281666,-1320.568845158,-1226.843473409 -gdb_5202,c1c(nco1)OC=O,8.28013,1.22834,1.07759,3.7903,54.09,-0.2526,-0.0202,0.2323,978.7762,0.072552,-434.577111,-434.570621,-434.569677,-434.608798,22.196,-1199.5499694541,-1205.254026264,-1211.179593751,-1125.284279304 -gdb_5203,c1ccn(c1)CC=O,6.33619,1.17175,1.08416,1.2003,68.46,-0.2151,-0.0393,0.1758,1063.6671,0.118967,-362.698593,-362.691162,-362.690217,-362.732147,26.343,-1548.44748349,-1557.1165203251,-1565.413444323,-1449.123476443 -gdb_5204,c1cn(cn1)CC=O,6.704,1.17403,1.08,1.483,63.79,-0.2354,-0.0489,0.1865,1041.9944,0.107872,-378.756861,-378.74969,-378.748745,-378.789737,24.912,-1436.407006558,-1444.35001548,-1452.053943473,-1343.034922376 -gdb_5205,CC#Cc1ccc[nH]1,8.54009,1.00215,0.90195,1.8027,83.88,-0.1908,0.0092,0.2,1258.1149,0.119888,-325.548693,-325.540835,-325.539891,-325.583067,27.834,-1591.0597371531,-1599.4614551541,-1607.759006661,-1492.5063111581 -gdb_5206,CC#Cc1ccco1,8.77427,1.01743,0.91693,0.6215,80.08,-0.2057,-0.0113,0.1944,1229.2443,0.107193,-345.414833,-345.407236,-345.406292,-345.448811,26.457,-1519.332320908,-1527.0092660141,-1534.713821516,-1427.267965482 -gdb_5207,CC#Cc1cnc[nH]1,9.0336,0.99873,0.90439,3.7862,78.61,-0.2083,-0.0028,0.2055,1235.0018,0.108607,-341.607063,-341.599433,-341.598489,-341.640949,26.431,-1479.083266139,-1486.738875939,-1494.443431441,-1386.600989719 -gdb_5208,CC#Cc1cnco1,9.28887,1.01379,0.91929,2.4298,74.94,-0.2243,-0.0248,0.1995,1206.4975,0.09593,-361.474696,-361.467289,-361.466345,-361.508578,25.14,-1408.292720831,-1415.1997123941,-1422.311271891,-1322.5454985081 -gdb_5209,CC#Cc1[nH]ccn1,8.85876,1.02587,0.92471,3.6418,78.95,-0.2091,-0.0057,0.2034,1218.7797,0.108444,-341.605306,-341.597692,-341.596748,-341.639199,26.481,-1477.980732826,-1485.64638277,-1493.350938272,-1385.5028489691 -gdb_5210,CC#Cc1ncco1,9.0929,1.04194,0.94032,1.5331,75.02,-0.2273,-0.0281,0.1992,1190.0765,0.095766,-361.472352,-361.464961,-361.464017,-361.505971,25.207,-1406.821839735,-1413.7388714421,-1420.850430939,-1320.909582545 -gdb_5211,CC#Cc1cc[nH]c1,8.61028,0.98021,0.88488,2.0201,81.09,-0.1948,0.0244,0.2192,1275.1273,0.119852,-325.546399,-325.538515,-325.537571,-325.580889,27.981,-1589.6202315071,-1598.0056342741,-1606.303185781,-1491.1395965561 -gdb_5212,CC#Cc1c[nH]cn1,8.93818,1.00298,0.90689,3.4247,76.88,-0.2059,0.0135,0.2195,1235.8657,0.10841,-341.604162,-341.596527,-341.595582,-341.638008,26.587,-1477.26286253,-1484.915334785,-1492.619262778,-1384.7554857501 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-gdb_5261,COCc1cc[nH]c1,6.9211,1.10641,0.96549,0.8289,71.41,-0.1986,0.0535,0.2521,1192.5662,0.142946,-363.883475,-363.875363,-363.874419,-363.91762,28.824,-1664.119982514,-1674.138791208,-1683.622334725,-1551.795871514 -gdb_5262,COCc1c[nH]cn1,7.15847,1.12975,0.98787,2.3765,67.24,-0.2162,0.0373,0.2534,1155.4195,0.131692,-379.945427,-379.937601,-379.936657,-379.978669,27.42,-1554.3912487381,-1563.700344753,-1572.590892265,-1447.877871078 -gdb_5263,COCc1ccoc1,7.06868,1.1066,0.96846,1.7531,67.1,-0.2184,0.0251,0.2436,1173.3466,0.130541,-383.750924,-383.743148,-383.742204,-383.784081,27.326,-1593.2139755501,-1602.5550745241,-1611.445622036,-1487.0074497911 -gdb_5264,COCc1cocn1,7.3215,1.12737,0.98909,1.0283,62.94,-0.2392,0.007,0.2463,1138.1036,0.119225,-399.813942,-399.80637,-399.805426,-399.846849,26.059,-1484.1541663681,-1492.7340969251,-1501.031648432,-1384.1681373261 -gdb_5265,c1c[nH]cc1CCO,6.53185,1.01492,0.93674,2.5457,70.67,-0.2017,0.0484,0.2501,1219.7543,0.143562,-363.892741,-363.884709,-363.883765,-363.925918,29.297,-1669.9344809081,-1680.0034903221,-1689.487033839,-1557.0029411961 -gdb_5266,c1c(nc[nH]1)CCO,6.68968,1.0446,0.96243,3.7095,66.7,-0.2197,0.0315,0.2512,1177.527,0.132451,-379.955648,-379.947929,-379.946985,-379.988494,27.834,-1560.8050182271,-1570.1812577051,-1579.071805217,-1454.043147003 -gdb_5267,c1cocc1CCO,6.72929,1.01243,0.93491,1.4303,66.34,-0.2212,0.0207,0.2419,1202.2561,0.131123,-383.760391,-383.752646,-383.751702,-383.79335,27.787,-1599.1546032531,-1608.515155006,-1617.405702518,-1492.823830712 -gdb_5268,c1c(nco1)CCO,6.87436,1.0405,0.96082,1.2868,62.39,-0.2413,0.0018,0.2431,1160.9667,0.119963,-399.824249,-399.816763,-399.815819,-399.856941,26.475,-1490.6219016311,-1499.2557979621,-1507.553349469,-1390.5009581541 -gdb_5269,CCCn1cccc1,6.24866,1.07821,0.99745,2.1575,78.1,-0.1991,0.0476,0.2467,1228.8836,0.166881,-327.96747,-327.959323,-327.958379,-328.000865,29.966,-1853.160833818,-1864.935412694,-1875.604948221,-1727.251152968 -gdb_5270,CCCn1ccnc1,6.58514,1.07411,0.99507,4.1204,73.5,-0.2194,0.0341,0.2535,1208.7157,0.155792,-344.027131,-344.019219,-344.018275,-344.060359,28.518,-1741.994476923,-1753.0273401611,-1763.103879683,-1622.357376037 -gdb_5271,c1ccn(c1)CCO,6.4378,1.08328,1.00293,1.9919,70.52,-0.2021,0.0444,0.2465,1162.0691,0.143449,-363.886813,-363.878886,-363.877942,-363.919929,28.704,-1666.214607556,-1676.3495054151,-1685.833048932,-1553.2447897951 -gdb_5272,c1cn(cn1)CCO,6.77574,1.07967,1.0022,3.7699,66.02,-0.2225,0.0307,0.2532,1141,0.132256,-379.946277,-379.93855,-379.937606,-379.979293,27.302,-1554.924631388,-1564.2958507941,-1573.186398306,-1448.269436694 -gdb_5273,CC(=O)c1ccc[nH]1,4.83891,1.59645,1.20942,1.9588,71.89,-0.2235,-0.0359,0.1876,955.0463,0.120054,-362.733999,-362.726638,-362.725694,-362.766112,26.806,-1570.665067144,-1579.378029609,-1587.675581116,-1470.436819628 -gdb_5274,CC(=O)c1ccco1,4.85879,1.63199,1.23091,3.1333,67.58,-0.2407,-0.0498,0.1909,928.6493,0.107109,-382.595043,-382.58786,-382.586916,-382.626942,25.769,-1495.739865035,-1503.675971358,-1511.38052686,-1402.114894726 -gdb_5275,CC(=O)c1cnc[nH]1,4.98191,1.59375,1.21659,0.2815,66.43,-0.2452,-0.0482,0.197,932.7586,0.108685,-378.790436,-378.783244,-378.7823,-378.822493,25.5,-1457.4756212331,-1465.405452466,-1473.110007968,-1363.58960718 -gdb_5276,CC(=O)c1cnco1,5.01203,1.62583,1.23697,2.8695,62.38,-0.261,-0.0631,0.1978,907.7086,0.095718,-398.652504,-398.645484,-398.64454,-398.684332,24.542,-1383.1929883401,-1390.342198377,-1397.453757874,-1295.900838859 -gdb_5277,CC(=O)c1[nH]ccn1,4.91198,1.65838,1.24928,2.1726,67.32,-0.24,-0.0497,0.1903,917.6051,0.108528,-378.79148,-378.784294,-378.78335,-378.823574,25.585,-1458.130740629,-1466.064336916,-1473.768892418,-1364.267944409 -gdb_5278,CC(=O)c1ncco1,4.9869,1.67654,1.26445,2.6247,62.83,-0.2605,-0.066,0.1945,898.278,0.095573,-398.650504,-398.643459,-398.642515,-398.682446,24.619,-1381.93797034,-1389.071492652,-1396.183052149,-1294.717356885 -gdb_5279,c1cc(oc1)C(=N)N,5.03334,1.64549,1.24124,3.0068,67.47,-0.2216,-0.0255,0.1961,914.2183,0.109256,-378.759692,-378.752728,-378.751784,-378.791345,26.308,-1438.183484537,-1446.256387822,-1453.960943324,-1344.043956848 -gdb_5280,c1c(ocn1)C(=N)N,5.16448,1.65619,1.25507,3.9111,63.33,-0.2341,-0.0326,0.2015,890.8772,0.097747,-394.817698,-394.810904,-394.80996,-394.848945,25.153,-1325.978600247,-1333.268999809,-1340.380559306,-1237.961677871 -gdb_5281,c1coc(n1)C(=N)N,5.1022,1.71721,1.28704,1.8432,63.48,-0.2382,-0.0343,0.2039,878.1404,0.097803,-394.818392,-394.811673,-394.810729,-394.84946,25.044,-1326.414091493,-1333.75155423,-1340.863113727,-1238.284845006 -gdb_5282,c1cc([nH]c1)C(=O)N,5.03355,1.58946,1.22451,4.4118,67.41,-0.2203,-0.017,0.2033,924.9129,0.110032,-378.794101,-378.787223,-378.786279,-378.825238,26.182,-1459.775441718,-1467.902310777,-1475.606866279,-1365.312119385 -gdb_5283,c1cc(oc1)C(=O)N,5.11938,1.64602,1.24555,3.4754,62.77,-0.2366,-0.0286,0.208,895.9511,0.096525,-398.665547,-398.658316,-398.657372,-398.697743,25.68,-1391.377588227,-1398.394393865,-1405.505953362,-1304.316362058 -gdb_5284,c1c([nH]cn1)C(=O)N,5.19858,1.58439,1.23142,5.3351,62.35,-0.24,-0.0282,0.2118,903.2819,0.098597,-394.85065,-394.843931,-394.842986,-394.881789,24.899,-1346.656276815,-1353.993739552,-1361.10467154,-1258.571583467 -gdb_5285,c1c(ocn1)C(=O)N,5.28473,1.64009,1.25165,3.9271,58.02,-0.2596,-0.0424,0.2172,875.0307,0.085248,-414.723191,-414.716218,-414.715274,-414.754885,24.407,-1278.945545679,-1285.235068386,-1291.753631878,-1197.946683959 -gdb_5286,c1cnc([nH]1)C(=O)N,5.13657,1.68446,1.26848,1.2751,62.34,-0.2357,-0.023,0.2127,881.1885,0.098439,-394.864247,-394.857368,-394.856424,-394.895459,25.224,-1355.188516688,-1362.425577985,-1369.537137482,-1267.149631497 -gdb_5287,c1coc(n1)C(=O)N,5.22852,1.7009,1.2834,2.9105,58.1,-0.2592,-0.0439,0.2153,862.7432,0.085378,-414.722584,-414.715771,-414.714827,-414.754008,24.29,-1278.564647716,-1284.954571863,-1291.473135355,-1197.396358566 -gdb_5288,CC(=O)c1cc[nH]c1,4.83351,1.54384,1.17867,5.1452,69.62,-0.2246,-0.0209,0.2037,971.3418,0.119905,-362.726609,-362.719213,-362.718269,-362.758588,27.15,-1566.0277756341,-1574.718775284,-1583.016326791,-1465.715441912 -gdb_5289,CC(=O)c1c[nH]cn1,4.92277,1.60401,1.21882,4.6217,65.41,-0.236,-0.0287,0.2072,932.5311,0.108476,-378.787294,-378.78012,-378.779176,-378.819149,25.771,-1455.503987955,-1463.44511435,-1471.149669852,-1361.491217084 -gdb_5290,CC(=O)c1ccoc1,4.91172,1.54114,1.18169,2.4981,64.69,-0.2435,-0.0404,0.2031,954.1791,0.107207,-382.59123,-382.584027,-382.583083,-382.623209,25.84,-1493.3471732181,-1501.270729361,-1508.975284863,-1399.772403629 -gdb_5291,CC(=O)c1cocn1,5.0064,1.59679,1.21969,2.347,60.55,-0.2522,-0.0488,0.2034,917.1143,0.095721,-398.652265,-398.645264,-398.64432,-398.68406,24.613,-1383.0430136891,-1390.204146397,-1397.315705894,-1295.730156411 -gdb_5292,c1c(nco1)C(=N)N,5.14325,1.63315,1.24084,1.8054,61.61,-0.2286,-0.0173,0.2113,897.3018,0.097902,-394.82056,-394.813821,-394.812877,-394.851659,25.104,-1327.774531005,-1335.099443562,-1342.211003059,-1239.664737297 -gdb_5293,c1c[nH]cc1C(=O)N,5.07869,1.54679,1.19461,5.2453,65.36,-0.221,-0.0004,0.2206,939.0039,0.109831,-378.794343,-378.787331,-378.786386,-378.825747,26.576,-1459.9272988961,-1467.970081749,-1475.674009742,-1365.631521466 -gdb_5294,c1c(nc[nH]1)C(=O)N,5.16926,1.62643,1.23717,4.2402,61.13,-0.2369,-0.0012,0.2357,896.2905,0.098289,-394.860525,-394.853547,-394.852603,-394.891941,25.442,-1352.85292819,-1360.027866096,-1367.139425593,-1264.942054835 -gdb_5295,c1cocc1C(=O)N,5.16785,1.54323,1.19813,3.0276,60.58,-0.2399,-0.0209,0.219,921.7988,0.097114,-398.659452,-398.652618,-398.651674,-398.690883,25.297,-1387.552920872,-1394.818847583,-1401.93040708,-1300.011650318 -gdb_5296,c1c(nco1)C(=O)N,5.25966,1.61943,1.2382,2.7114,56.61,-0.2529,-0.0254,0.2274,880.8911,0.085618,-414.725688,-414.718937,-414.717992,-414.756946,24.212,-1280.512435652,-1286.941265357,-1293.45920134,-1199.239980008 -gdb_5297,CC(=O)n1cccc1,4.82139,1.6812,1.2563,2.4727,69.44,-0.2232,-0.031,0.1923,924.7204,0.119911,-362.730084,-362.722988,-362.722044,-362.761523,26.48,-1568.208369409,-1577.087621759,-1585.385173266,-1467.557180827 -gdb_5298,CC(=O)n1ccnc1,4.95035,1.68334,1.2661,1.9881,64.33,-0.2439,-0.0463,0.1976,901.8621,0.108485,-378.786426,-378.779468,-378.778524,-378.817872,25.229,-1454.959310143,-1463.035978482,-1470.740533984,-1360.6898880911 -gdb_5299,c1ccn(c1)C(=O)N,5.06421,1.68832,1.27576,3.1167,65.31,-0.2205,-0.0104,0.21,892.5699,0.109605,-378.794537,-378.787736,-378.786792,-378.825627,25.952,-1460.049035642,-1468.224222894,-1475.928778396,-1365.556220386 -gdb_5300,c1cn(cn1)C(=O)N,5.21758,1.68781,1.28522,3.0418,60.33,-0.2402,-0.0247,0.2155,870.2733,0.098142,-394.851246,-394.844563,-394.843618,-394.882385,24.752,-1347.030272179,-1354.39032524,-1361.501257228,-1258.945578831 -gdb_5301,CC(C)c1ccc[nH]1,4.25655,1.46925,1.20926,1.8453,77.98,-0.1937,0.0489,0.2426,1050.0784,0.16663,-327.973794,-327.965596,-327.964652,-328.006682,31.092,-1857.129200734,-1868.8717766511,-1879.541312178,-1730.9013728211 -gdb_5302,CC(C)c1ccco1,4.30456,1.40074,1.37292,0.4422,74.22,-0.2121,0.0243,0.2365,1006.7038,0.154104,-347.844925,-347.836957,-347.836013,-347.877504,29.701,-1788.533681908,-1799.5320321511,-1809.608571673,-1668.849517847 -gdb_5303,CC(C)c1cnc[nH]1,4.35772,1.48754,1.20994,3.7673,73.43,-0.2144,0.0348,0.2491,1025.3952,0.155468,-344.033316,-344.025359,-344.024415,-344.065932,29.628,-1745.8756200881,-1756.880245421,-1766.956784943,-1625.854483694 -gdb_5304,CC(C)c1cnco1,4.42948,1.39518,1.38046,2.1004,69.81,-0.2352,0.0077,0.2429,985.0918,0.142912,-363.90563,-363.897853,-363.896909,-363.938086,28.361,-1678.022444409,-1688.2514686181,-1697.735012135,-1564.6384707081 -gdb_5305,CC(C)c1[nH]ccn1,4.32967,1.39381,1.36936,3.3226,73.63,-0.214,0.0375,0.2515,1006.5624,0.155191,-344.036044,-344.02795,-344.027006,-344.069566,29.827,-1747.58746464,-1758.50612124,-1768.582660762,-1628.1348514001 -gdb_5306,CC(C)c1ncco1,4.37113,1.57949,1.27029,1.2727,69.67,-0.2359,0.0089,0.2447,981.9546,0.142711,-363.907633,-363.899821,-363.898877,-363.940497,28.479,-1679.279344936,-1689.48640633,-1698.969949847,-1566.151394907 -gdb_5307,CC(O)C1=CC=CN1,4.41354,1.5396,1.18905,0.7508,70.9,-0.2006,0.038,0.2386,1001.3511,0.143467,-363.901528,-363.893756,-363.892812,-363.933737,29.544,-1675.448402491,-1685.680564245,-1695.164107762,-1561.909434067 -gdb_5308,CC(O)C1=CC=CO1,4.48905,1.4155,1.37294,1.4923,66.82,-0.2224,0.0129,0.2353,961.6343,0.130589,-383.768433,-383.760721,-383.759777,-383.800821,28.457,-1604.2010306311,-1613.582290181,-1622.472837693,-1497.511950451 -gdb_5309,CC(O)C1=CN=CN1,4.52991,1.53811,1.19804,2.4292,66.28,-0.2218,0.0251,0.2468,977.7573,0.132226,-379.960349,-379.952773,-379.951829,-379.992484,28.139,-1563.7549380361,-1573.220911301,-1582.111458813,-1456.546907913 -gdb_5310,CC(O)C1=CN=CO1,4.62674,1.40818,1.37762,1.8274,62.48,-0.2455,-0.0031,0.2424,941.1805,0.119345,-399.828219,-399.820703,-399.819759,-399.860484,27.124,-1493.1131123611,-1501.728183422,-1510.025734929,-1392.724222541 -gdb_5311,CC(O)C1=NC=CN1,4.52071,1.58231,1.25229,4.1303,66.45,-0.2269,0.0244,0.2514,956.8037,0.131898,-379.963234,-379.955616,-379.954672,-379.995676,28.24,-1565.565301501,-1575.004919388,-1583.8954669,-1458.549916641 -gdb_5312,CC(O)C1=NC=CO1,4.56855,1.61574,1.27536,2.6073,62.53,-0.2476,-0.0032,0.2444,931.2273,0.119081,-399.832118,-399.824544,-399.823599,-399.864612,27.22,-1495.559769952,-1504.138445491,-1512.435369489,-1395.314579693 -gdb_5313,CN(C)c1ccc[nH]1,4.53951,1.53477,1.26042,1.7418,75.53,-0.1757,0.0543,0.23,999.6836,0.154991,-344.005118,-343.997022,-343.996078,-344.03772,30.278,-1728.181121306,-1739.0985228881,-1749.17506241,-1608.151199786 -gdb_5314,CN(C)c1ccco1,4.57762,1.63878,1.24816,1.2822,72.61,-0.177,0.0382,0.2152,972.6128,0.142581,-363.87875,-363.870863,-363.869919,-363.91105,29.024,-1661.1550024891,-1671.315000708,-1680.798544225,-1547.673137384 -gdb_5315,CN(C)c1cnco1,4.70144,1.63867,1.25617,3.0273,68.3,-0.194,0.0207,0.2147,949.8519,0.131337,-379.939075,-379.931369,-379.930424,-379.971298,27.692,-1550.40531157,-1559.7897086651,-1568.679628668,-1443.252502239 -gdb_5316,CN(C)c1ncco1,4.65096,1.70734,1.27423,1.8192,68.34,-0.193,0.0327,0.2257,939.9648,0.131296,-379.947201,-379.939322,-379.938378,-379.979686,27.883,-1555.504449704,-1564.780287742,-1573.670835254,-1448.516047731 -gdb_5317,CC(C)c1cc[nH]c1,4.26348,1.44189,1.18678,1.7379,77.47,-0.1992,0.0515,0.2507,1061.0868,0.166638,-327.971751,-327.963568,-327.962624,-328.004584,31.163,-1855.847199847,-1867.5991883991,-1878.268723926,-1729.5848589391 -gdb_5318,CC(C)c1c[nH]cn1,4.3323,1.5128,1.21468,3.261,73.47,-0.2165,0.0366,0.2532,1021.574,0.155329,-344.034746,-344.026805,-344.025861,-344.067254,29.776,-1746.772957958,-1757.7876234351,-1767.864162957,-1626.6840505921 -gdb_5319,CC(C)c1ccoc1,4.31996,1.45344,1.18396,0.8601,73.02,-0.2185,0.0244,0.2429,1042.5946,0.154232,-347.839941,-347.832055,-347.831111,-347.872444,29.645,-1785.4061770521,-1796.4559830331,-1806.532522555,-1665.674322307 -gdb_5320,CC(C)c1cocn1,4.39183,1.5115,1.217,1.1935,69.03,-0.2391,0.0074,0.2465,1004.4381,0.142876,-363.904058,-363.896356,-363.895412,-363.936357,28.396,-1677.0360002611,-1687.3120876451,-1696.795631162,-1563.553507647 -gdb_5321,CC(O)C1=CNC=C1,4.42107,1.4965,1.16321,2.5887,70.27,-0.2046,0.0443,0.2489,1014.9989,0.143287,-363.897813,-363.889967,-363.889022,-363.930156,29.816,-1673.117206556,-1683.302932644,-1692.785848652,-1559.662324338 -gdb_5322,CC(O)C1=CNC=N1,4.54867,1.44401,1.31946,4.7112,66.26,-0.2275,0.0242,0.2517,962.5211,0.132056,-379.961449,-379.953825,-379.95288,-379.993903,28.296,-1564.4451979361,-1573.881050769,-1582.770970772,-1457.437343184 -gdb_5323,CC(O)C1=COC=C1,4.48979,1.49059,1.17033,1.5424,65.84,-0.2236,0.0178,0.2415,996.9563,0.130772,-383.764862,-383.757279,-383.756334,-383.797051,28.355,-1601.9601959921,-1611.422404203,-1620.312324206,-1495.146241521 -gdb_5324,CC(O)C1=COC=N1,4.62022,1.41469,1.33944,1.9596,61.94,-0.25,-0.0039,0.246,946.9814,0.119516,-399.829091,-399.821672,-399.820728,-399.861284,27.019,-1493.6603002091,-1502.336239643,-1510.63379115,-1393.226229741 -gdb_5325,CN(C)c1cc[nH]c1,4.53829,1.55546,1.19755,1.4141,75.43,-0.1681,0.0554,0.2235,1012.9599,0.154907,-344.002867,-343.994683,-343.993738,-344.035572,30.586,-1726.768598547,-1737.630779337,-1747.70669135,-1606.803310454 -gdb_5326,CN(C)c1c[nH]cn1,4.62292,1.62121,1.23316,2.8167,71.87,-0.1742,0.0403,0.2145,975.0639,0.143699,-360.069657,-360.061719,-360.060775,-360.101874,29.194,-1620.075753313,-1630.203121064,-1639.686664581,-1506.181614795 -gdb_5327,CN(C)c1ccoc1,4.60642,1.55472,1.20024,1.498,71.08,-0.1863,0.0295,0.2158,995.4528,0.142671,-363.871619,-363.863789,-363.862844,-363.903952,28.93,-1656.68023581,-1666.876002042,-1676.35891805,-1543.219078502 -gdb_5328,CN(C)c1cocn1,4.69299,1.61627,1.23482,1.4041,67.48,-0.1927,0.0126,0.2053,958.8418,0.131321,-379.939265,-379.931572,-379.930627,-379.971373,27.753,-1550.52453828,-1559.9170929921,-1568.807012995,-1443.299565414 -gdb_5329,CC(C)n1cccc1,4.29101,1.4005,1.37238,2.1702,77.42,-0.1983,0.0512,0.2495,1016.9163,0.166335,-327.969332,-327.961211,-327.960267,-328.002253,30.662,-1854.329255576,-1866.120149686,-1876.789685213,-1728.12213546 -gdb_5330,CC(C)n1ccnc1,4.38451,1.406,1.38787,4.1238,72.69,-0.2176,0.0368,0.2544,992.412,0.155169,-344.028616,-344.020655,-344.019711,-344.062091,29.246,-1742.926327788,-1753.928443085,-1764.004982607,-1623.444221625 -gdb_5331,Cc1cc2n(c1)CC2,6.24685,1.53574,1.26206,1.859,77.62,-0.1915,0.0589,0.2505,974.4328,0.143688,-326.734522,-326.727073,-326.726129,-326.767593,27.227,-1707.3264872,-1717.7619618701,-1727.245505387,-1594.584455206 -gdb_5332,Cc1cn2c(n1)CC2,6.39103,1.59322,1.30713,3.3798,72.94,-0.2068,0.0468,0.2536,935.3847,0.132359,-342.795786,-342.788605,-342.78766,-342.827983,26.027,-1597.166027232,-1606.8804940611,-1615.770414064,-1490.252926339 -gdb_5333,c1c(cn2c1CC2)N,6.2509,1.57241,1.28798,1.8907,74.03,-0.1711,0.049,0.22,930.731,0.133141,-342.777931,-342.770931,-342.769987,-342.808912,26.964,-1585.961854037,-1595.789899995,-1604.680447507,-1478.2857022 -gdb_5334,c1c(nc2n1CC2)N,6.39258,1.63779,1.33748,2.8831,69.46,-0.1799,0.0361,0.216,890.9275,0.121846,-358.843125,-358.836377,-358.835433,-358.873894,25.724,-1478.267504439,-1487.3645024121,-1495.662053919,-1376.835694661 -gdb_5335,c1c(cn2c1CC2)O,6.32551,1.57399,1.28773,2.0333,69.31,-0.1819,0.0466,0.2284,908.1939,0.120514,-362.655964,-362.649093,-362.648149,-362.686964,26.052,-1521.697402329,-1530.717844204,-1539.015395711,-1420.770737296 -gdb_5336,c1c(nc2n1CC2)O,6.48913,1.64071,1.3384,3.0015,64.77,-0.1938,0.0327,0.2266,868.4927,0.10958,-378.723993,-378.717537,-378.716593,-378.754647,24.437,-1415.782040746,-1424.173718603,-1431.878274105,-1321.015631566 -gdb_5337,C#Cc1ccccc1,5.70532,1.53375,1.2088,0.6398,81.2,-0.2321,-0.029,0.203,942.2448,0.109052,-308.307402,-308.300904,-308.29996,-308.337862,25.463,-1588.5942542921,-1596.9614592981,-1604.6660148,-1494.578345876 -gdb_5338,C#Cc1ccncc1,6.05867,1.52914,1.22098,1.9174,76.14,-0.2582,-0.0515,0.2067,916.766,0.097511,-324.353627,-324.34728,-324.346336,-324.384035,24.274,-1468.9966864731,-1476.5694650851,-1483.681024582,-1381.325521556 -gdb_5339,C#Cc1cccnc1,5.87752,1.55792,1.2315,1.9198,76.7,-0.2448,-0.0432,0.2017,912.7194,0.097476,-324.3541,-324.347739,-324.346795,-324.38451,24.343,-1469.29349823,-1476.857491716,-1483.969051213,-1381.623588331 -gdb_5340,C#Cc1cnccn1,6.05524,1.60911,1.27128,0.0375,73.11,-0.2552,-0.0642,0.191,877.5911,0.085425,-340.395789,-340.389547,-340.388602,-340.426168,23.373,-1346.849549587,-1353.599036391,-1360.116972374,-1265.5375608761 -gdb_5341,C#Cc1cncnc1,6.08871,1.5779,1.25314,1.9572,71.83,-0.2558,-0.0556,0.2002,884.5438,0.085725,-340.403477,-340.397205,-340.396261,-340.43388,23.381,-1351.673838779,-1358.404500313,-1364.923063805,-1270.376910284 -gdb_5342,C#Cc1ccccn1,5.88567,1.5855,1.24903,2.2261,76.94,-0.2443,-0.0432,0.2011,905.8986,0.09735,-324.352265,-324.345922,-324.344978,-324.382658,24.334,-1468.142019215,-1475.717307863,-1482.82886736,-1380.461441663 -gdb_5343,C#Cc1ncccn1,6.08962,1.63916,1.29152,1.9999,72.22,-0.255,-0.0544,0.2006,870.0486,0.085474,-340.399791,-340.393554,-340.39261,-340.430154,23.359,-1349.360840605,-1356.113464954,-1362.632028446,-1268.03881175 -gdb_5344,C#Cc1cnccn1,6.05518,1.60913,1.27129,0.0381,73.11,-0.2552,-0.0642,0.191,877.5856,0.085425,-340.395788,-340.389546,-340.388602,-340.426167,23.373,-1346.848922078,-1353.598408882,-1360.116972374,-1265.536933367 -gdb_5345,C#Cc1ccncn1,6.2481,1.58338,1.26325,2.3272,71.58,-0.2597,-0.0652,0.1945,880.1414,0.085689,-340.40165,-340.395413,-340.394468,-340.432031,23.273,-1350.527379836,-1357.2800041851,-1363.797940168,-1269.216646143 -gdb_5346,C#Cc1ncncn1,6.46088,1.63923,1.3075,0.6692,66.65,-0.2764,-0.0779,0.1986,844.2441,0.073895,-356.45202,-356.445871,-356.444927,-356.482395,22.307,-1233.530836822,-1239.44950171,-1245.375069197,-1158.593712042 -gdb_5347,c1ccc(cc1)C#N,5.67925,1.54914,1.21714,4.5511,74.09,-0.2674,-0.0519,0.2156,914.1929,0.099,-324.413217,-324.407127,-324.406183,-324.443468,23.188,-1506.389947783,-1514.123996208,-1521.235555705,-1418.620263953 -gdb_5348,c1cnccc1C#N,6.0286,1.54364,1.22896,2.0541,69.26,-0.2788,-0.0756,0.2032,889.37,0.08726,-340.456824,-340.450851,-340.449907,-340.487041,22.146,-1385.149561402,-1392.067848127,-1398.586411619,-1303.735916233 -gdb_5349,c1cc(cnc1)C#N,5.85236,1.5727,1.23959,3.8666,69.67,-0.2792,-0.0668,0.2123,885.3539,0.087293,-340.458164,-340.452186,-340.451241,-340.488381,22.163,-1385.990423462,-1392.905572642,-1399.423508625,-1304.576778293 -gdb_5350,c1cnc(cn1)C#N,6.03706,1.62284,1.27902,4.0331,65.94,-0.2787,-0.0885,0.1901,851.4152,0.075094,-356.497715,-356.491833,-356.490889,-356.527901,21.312,-1262.204860577,-1268.291070368,-1274.216637855,-1187.149136596 -gdb_5351,c1c(cncn1)C#N,6.06237,1.59232,1.26109,1.9964,64.92,-0.2791,-0.0806,0.1986,857.7698,0.07545,-356.505631,-356.499726,-356.498782,-356.535847,21.266,-1267.172221821,-1273.243998905,-1279.169566392,-1192.13532311 -gdb_5352,c1ccnc(c1)C#N,5.86576,1.60007,1.25714,5.6205,69.76,-0.2808,-0.0669,0.2139,878.977,0.087129,-340.456348,-340.450383,-340.449439,-340.486542,22.197,-1384.850867118,-1391.774173915,-1398.292737407,-1303.422789242 -gdb_5353,c1cnc(nc1)C#N,6.07584,1.65313,1.29955,6.1189,65.05,-0.2812,-0.0795,0.2016,844.1499,0.075174,-356.501918,-356.496052,-356.495108,-356.532068,21.294,-1264.842280904,-1270.938530839,-1276.864098326,-1189.763966599 -gdb_5354,c1cnc(cn1)C#N,6.03722,1.62288,1.27905,4.0324,65.94,-0.2786,-0.0885,0.1901,851.3965,0.075095,-356.497714,-356.491832,-356.490887,-356.5279,21.313,-1262.204233068,-1268.290442859,-1274.215382837,-1187.148509087 -gdb_5355,c1cncnc1C#N,6.22539,1.59693,1.27091,3.413,64.61,-0.2822,-0.0904,0.1918,853.942,0.075293,-356.502851,-356.496966,-356.496022,-356.533042,21.261,-1265.427746801,-1271.512074065,-1277.437641552,-1190.375160365 -gdb_5356,c1ncnc(n1)C#N,6.44601,1.65191,1.31493,3.5279,59.7,-0.304,-0.1045,0.1995,819.1745,0.063413,-372.550957,-372.545154,-372.54421,-372.581123,20.368,-1147.010523411,-1152.25712616,-1157.589697642,-1078.319623217 -gdb_5357,c1ccc(cc1)C=O,5.256,1.56596,1.2065,3.2146,73.64,-0.2541,-0.062,0.1921,932.1798,0.10962,-345.487298,-345.480999,-345.480055,-345.517825,23.879,-1564.804760593,-1573.296212381,-1581.000767883,-1470.5748716081 -gdb_5358,c1cnccc1C=O,5.54545,1.56044,1.21777,1.6094,68.36,-0.2654,-0.0831,0.1823,907.3817,0.097846,-361.531106,-361.524893,-361.523949,-361.561669,22.879,-1443.6905035211,-1451.34674083,-1458.458300327,-1355.860578827 -gdb_5359,c1cc(cnc1)C=O,5.36914,1.59701,1.23089,3.7729,68.88,-0.256,-0.0741,0.1819,902.3443,0.097876,-361.532018,-361.525797,-361.524853,-361.562566,22.907,-1444.262791729,-1451.914008966,-1459.025568463,-1356.4234544 -gdb_5360,c1cnc(cn1)C=O,5.65032,1.62069,1.25944,2.7979,65.01,-0.2559,-0.0904,0.1655,873.3946,0.085654,-377.569821,-377.563655,-377.56271,-377.600466,22.098,-1319.380343112,-1326.176893091,-1332.694829074,-1237.979248123 -gdb_5361,c1c(cncn1)C=O,5.5809,1.61137,1.25035,1.601,63.77,-0.269,-0.0872,0.1818,874.8874,0.086076,-377.580268,-377.574108,-377.573164,-377.610836,22.017,-1325.935929635,-1332.736244668,-1339.25480816,-1244.486516453 -gdb_5362,c1ccnc(c1)C=O,5.3864,1.6205,1.24573,3.5652,68.89,-0.2556,-0.0727,0.1829,895.9881,0.097906,-361.534362,-361.528189,-361.527244,-361.56483,22.894,-1445.733672825,-1453.415010494,-1460.525942482,-1357.844134776 -gdb_5363,c1cnc(nc1)C=O,5.60997,1.65911,1.28043,4.6347,63.96,-0.26,-0.0828,0.1772,865.363,0.085784,-377.577014,-377.570853,-377.569909,-377.607664,22.088,-1323.894015349,-1330.6937028731,-1337.212266365,-1242.496057905 -gdb_5364,c1cnc(cn1)C=O,5.65047,1.62069,1.25945,2.7982,65.01,-0.2559,-0.0904,0.1655,873.3862,0.085655,-377.56982,-377.563653,-377.562709,-377.600464,22.098,-1319.379715603,-1326.175638073,-1332.694201565,-1237.977993105 -gdb_5365,c1cncnc1C=O,5.68896,1.61653,1.25883,1.0809,63.31,-0.265,-0.0941,0.1709,870.9974,0.086073,-377.581341,-377.57523,-377.574285,-377.611854,21.978,-1326.609246792,-1333.440309766,-1339.958245749,-1245.125320615 -gdb_5366,c1ncnc(n1)C=O,5.91492,1.65864,1.29539,2.3623,58.27,-0.2742,-0.1052,0.169,840.17,0.074031,-393.627037,-393.620922,-393.619978,-393.657763,21.18,-1206.679726712,-1212.6190993971,-1218.544666884,-1131.706833919 -gdb_5367,CN=C1C=CNC=N1,5.21971,1.60141,1.23475,5.4188,75.53,-0.1994,-0.016,0.1835,948.2274,0.120988,-358.874614,-358.867325,-358.86638,-358.906536,26.534,-1498.02713534,-1506.784650944,-1515.081574942,-1397.318843439 -gdb_5368,CN=c1ccocc1,5.21261,1.54252,1.19923,2.3222,74.22,-0.2135,-0.0243,0.1891,965.8414,0.120221,-362.682031,-362.674995,-362.674051,-362.713455,26.055,-1538.054679432,-1546.9715823221,-1555.269133829,-1437.394078215 -gdb_5369,CN=c1ccocn1,5.36553,1.59702,1.24009,2.475,70.47,-0.2281,-0.0277,0.2004,929.6873,0.10849,-378.743227,-378.73629,-378.735346,-378.774697,25.103,-1427.851548852,-1435.94139488,-1443.645950382,-1333.597187016 -gdb_5370,CN=C1N=CNC=N1,5.32811,1.65889,1.27494,6.1921,70.7,-0.2195,-0.0347,0.1848,911.9296,0.109027,-374.926722,-374.919523,-374.918579,-374.959006,25.523,-1382.121202968,-1390.046014129,-1397.750569631,-1288.017443292 -gdb_5371,CN=c1ncocn1,5.48666,1.65325,1.28043,3.3437,65.77,-0.2488,-0.0442,0.2045,893.8139,0.096568,-394.797835,-394.790996,-394.790052,-394.829466,24.161,-1313.51438898,-1320.776550637,-1327.888110134,-1225.73843006 -gdb_5372,CN=c1ccnc[nH]1,5.24426,1.61254,1.24298,2.4987,73.65,-0.2109,-0.0358,0.175,938.5412,0.1214,-358.879945,-358.87297,-358.872026,-358.911123,25.922,-1501.372385819,-1510.326939249,-1518.624490756,-1400.197227222 -gdb_5373,CN=C1NC=NC=N1,5.49586,1.63144,1.26784,2.3294,69.31,-0.2247,-0.0567,0.1679,913.7717,0.109981,-374.938744,-374.931784,-374.93084,-374.970319,24.824,-1389.665116166,-1397.739901978,-1405.44445748,-1295.116452609 -gdb_5374,CN=C1OC=CC=C1,5.04134,1.66328,1.26043,2.7414,74.89,-0.2065,-0.0432,0.1633,935.0832,0.119738,-362.691122,-362.683953,-362.683009,-362.722807,26.286,-1543.759363751,-1552.592807944,-1560.890359451,-1443.262542383 -gdb_5375,CN=C1OC=CC=N1,5.12787,1.72735,1.30255,4.2826,70.32,-0.227,-0.0642,0.1628,898.1593,0.107638,-378.739088,-378.731973,-378.731029,-378.771029,25.436,-1425.254289101,-1433.232438527,-1440.936994029,-1331.295484004 -gdb_5376,CN=C1OC=CN=C1,5.21604,1.67314,1.27683,2.3612,70.52,-0.2257,-0.065,0.1607,909.6631,0.107868,-378.734197,-378.727107,-378.726163,-378.766048,25.306,-1422.185142582,-1430.178979733,-1437.883535235,-1328.169861675 -gdb_5377,CN=c1ccnco1,5.27957,1.66068,1.2733,0.8092,69.63,-0.2304,-0.0542,0.1762,910.3923,0.10815,-378.749129,-378.742016,-378.741072,-378.781174,25.215,-1431.55510697,-1439.534511414,-1447.239066916,-1337.661562809 -gdb_5378,CN=C1OC=NC=N1,5.37801,1.72464,1.31656,2.7971,64.78,-0.2531,-0.0753,0.1778,873.7428,0.096121,-394.800153,-394.793066,-394.792122,-394.832727,24.374,-1314.9689548421,-1322.075494267,-1329.187053764,-1227.784736909 -gdb_5379,CCc1ccccc1,4.55219,1.45847,1.21069,0.2938,81.44,-0.2365,0.0044,0.241,1039.8799,0.156336,-310.746321,-310.738992,-310.738048,-310.778386,27.987,-1863.3346372351,-1874.7345932381,-1884.81113276,-1743.5839572201 -gdb_5380,CCc1ccncc1,4.77239,1.45617,1.22408,2.6002,76.77,-0.2485,-0.018,0.2304,1013.252,0.144882,-326.794822,-326.78763,-326.786686,-326.826837,26.836,-1745.1652799001,-1755.762024383,-1765.2455679,-1631.7605984021 -gdb_5381,CCc1cccnc1,4.67634,1.47887,1.23125,2.3221,77.02,-0.2475,-0.0196,0.2279,1010.3308,0.144755,-326.794175,-326.786948,-326.786004,-326.826411,26.9,-1744.759281577,-1755.334063245,-1764.817606762,-1631.4932795681 -gdb_5382,CCc1cnccn1,4.85184,1.53767,1.26724,0.6077,73.36,-0.2433,-0.0467,0.1966,971.3664,0.13284,-342.841304,-342.83421,-342.833266,-342.873311,26.001,-1625.728981894,-1635.498042006,-1644.388589518,-1518.6966542911 -gdb_5383,CCc1cncnc1,4.80529,1.49792,1.25376,2.7312,72.23,-0.2474,-0.0374,0.2099,981.1941,0.133126,-342.844588,-342.837477,-342.836533,-342.876565,25.927,-1627.78972145,-1637.548113909,-1646.438661421,-1520.7385685771 -gdb_5384,CCc1ccccn1,4.71238,1.52227,1.249,1.6998,77.36,-0.2474,-0.0198,0.2276,998.7002,0.144706,-326.796896,-326.789698,-326.788754,-326.828956,26.952,-1746.466733566,-1757.059712995,-1766.543256512,-1633.090289973 -gdb_5385,CCc1ncccn1,4.77631,1.575,1.308,1.5542,72.71,-0.2443,-0.0357,0.2086,956.9461,0.132965,-342.848779,-342.841672,-342.840727,-342.880899,25.991,-1630.419611669,-1640.1805141641,-1649.070434167,-1523.458192583 -gdb_5386,CCc1cnccn1,4.85184,1.53767,1.26724,0.6077,73.36,-0.2433,-0.0467,0.1966,971.3665,0.13284,-342.841304,-342.83421,-342.833266,-342.873311,26.001,-1625.728981894,-1635.498042006,-1644.388589518,-1518.696654291 -gdb_5387,CCc1ccncn1,4.93687,1.52341,1.26344,2.3519,72.39,-0.248,-0.036,0.2119,971.9973,0.133086,-342.848368,-342.841265,-342.840321,-342.880421,25.938,-1630.16170547,-1639.9251180011,-1648.815665513,-1523.158243281 -gdb_5388,CCc1ncncn1,5.00277,1.57711,1.32549,0.8764,67.56,-0.2661,-0.0474,0.2187,930.0967,0.121407,-358.902931,-358.895903,-358.894959,-358.935059,24.994,-1515.796307693,-1524.717603146,-1533.015154653,-1415.2172826461 -gdb_5389,CNc1ccccc1,4.9935,1.51768,1.17586,1.7721,80.24,-0.1905,0.0108,0.2013,1013.9904,0.144989,-326.790318,-326.783071,-326.782127,-326.821626,27.973,-1742.338979364,-1752.901210852,-1762.384754369,-1628.490649003 -gdb_5390,CNc1cccnc1,5.08715,1.55094,1.20056,3.4201,76.15,-0.2027,-0.0115,0.1912,982.0214,0.133448,-342.83746,-342.830341,-342.829397,-342.868732,26.868,-1623.316837298,-1633.070209685,-1641.960757197,-1515.82329058 -gdb_5391,CNc1cnccn1,5.22569,1.60364,1.2379,2.4235,72.88,-0.212,-0.0327,0.1793,945.5625,0.121441,-358.892629,-358.885473,-358.884529,-358.924301,26.017,-1509.331709975,-1518.172684276,-1526.470235783,-1408.466540824 -gdb_5392,CNc1cncnc1,5.28817,1.5634,1.21877,4.1711,71.61,-0.2162,-0.0299,0.1862,954.1461,0.12167,-358.888042,-358.880992,-358.880047,-358.919348,25.924,-1506.453326192,-1515.360816447,-1523.657740445,-1405.358488747 -gdb_5393,CNc1ccccn1,5.13187,1.57201,1.21471,1.8443,76.52,-0.2002,-0.0078,0.1924,975.6387,0.13337,-342.848438,-342.841228,-342.840284,-342.879981,26.922,-1630.2056311,-1639.901900168,-1648.79244768,-1522.882139321 -gdb_5394,CNc1ncccn1,5.28146,1.64981,1.26736,0.369,72.06,-0.2139,-0.024,0.1899,930.7274,0.121644,-358.907342,-358.900046,-358.899102,-358.939631,25.96,-1518.564249892,-1527.317372933,-1535.61492444,-1418.086253794 -gdb_5395,CNc1cnccn1,5.22569,1.60365,1.2379,2.4235,72.88,-0.212,-0.0327,0.1793,945.5625,0.121441,-358.892629,-358.885473,-358.884529,-358.924301,26.017,-1509.331709975,-1518.172684276,-1526.470235783,-1408.466540824 -gdb_5396,CNc1ccncn1,5.41277,1.5697,1.22622,4.0116,71.3,-0.2246,-0.016,0.2086,949.8811,0.121825,-358.904275,-358.897054,-358.89611,-358.936279,25.891,-1516.639679789,-1525.439866005,-1533.737417512,-1415.982843626 -gdb_5397,CNc1ncncn1,5.54144,1.65373,1.28384,2.8746,66.54,-0.2421,-0.033,0.2091,903.5976,0.110397,-374.965826,-374.958664,-374.95772,-374.998449,24.745,-1406.659314904,-1414.607343898,-1422.3118994,-1312.768280779 -gdb_5398,COc1ccccc1,5.06018,1.56809,1.2063,1.2422,75.11,-0.2155,0.0034,0.219,976.7483,0.132764,-346.664711,-346.657855,-346.656911,-346.695744,26.352,-1675.790394896,-1685.709429659,-1694.599977171,-1568.507063693 -gdb_5399,COc1ccncc1,5.32125,1.56661,1.2197,3.1499,70.4,-0.2447,-0.0071,0.2376,950.1121,0.121382,-362.715048,-362.708343,-362.707399,-362.745988,25.165,-1558.7731440851,-1567.897752454,-1576.195303961,-1457.808828512 -gdb_5400,COc1cccnc1,5.15472,1.60253,1.23207,1.7944,70.92,-0.2302,-0.0197,0.2105,945.1819,0.121224,-362.711153,-362.704431,-362.703487,-362.742141,25.24,-1556.3289965301,-1565.442937246,-1573.740488753,-1455.394801389 -gdb_5401,COc1cnccn1,5.39096,1.66577,1.28282,1.6581,67.31,-0.2413,-0.0421,0.1992,902.5318,0.109364,-378.768081,-378.761409,-378.760465,-378.799085,24.305,-1443.447657538,-1451.703793451,-1459.408348953,-1348.9008765081 -gdb_5402,COc1cncnc1,5.35277,1.61724,1.25191,3.2164,66.33,-0.2463,-0.0389,0.2074,917.314,0.109487,-378.760347,-378.753715,-378.752771,-378.791322,24.281,-1438.5945029321,-1446.875739205,-1454.580294707,-1344.029524141 -gdb_5403,COc1ccccn1,5.20355,1.65283,1.26434,0.6063,71.12,-0.228,-0.0165,0.2114,929.069,0.121284,-362.724946,-362.718174,-362.71723,-362.755961,25.247,-1564.984228167,-1574.066793433,-1582.36434494,-1464.066975769 -gdb_5404,COc1ncccn1,5.34171,1.71868,1.31102,1.9838,66.49,-0.2495,-0.0371,0.2124,890.4108,0.10966,-378.777438,-378.770812,-378.769867,-378.808371,24.159,-1449.319259251,-1457.604260578,-1465.308188571,-1354.727925082 -gdb_5405,COc1cnccn1,5.39096,1.66577,1.28282,1.6581,67.31,-0.2413,-0.0421,0.1992,902.5318,0.109364,-378.768081,-378.761409,-378.760465,-378.799085,24.305,-1443.447657538,-1451.703793451,-1459.408348953,-1348.900876508 -gdb_5406,COc1ccncn1,5.45812,1.65514,1.28024,1.9388,66.16,-0.2554,-0.0266,0.2288,902.3564,0.109762,-378.778181,-378.771516,-378.770572,-378.809179,24.179,-1449.785498438,-1458.0460269141,-1465.750582416,-1355.234952354 -gdb_5407,COc1ncncn1,5.60867,1.72136,1.32814,1.8691,61.3,-0.2707,-0.0478,0.2228,864.117,0.098223,-394.833638,-394.827108,-394.826164,-394.864566,23.094,-1335.981093707,-1343.437155645,-1350.548715142,-1247.76399596 -gdb_5408,c1ccc(cc1)CO,4.93015,1.49107,1.16123,1.5825,74.11,-0.2346,0.0039,0.2384,997.6939,0.13266,-346.665202,-346.65804,-346.657095,-346.697234,26.809,-1676.0985018151,-1685.825518824,-1694.715438827,-1569.442052103 -gdb_5409,c1cnccc1CO,5.19886,1.49354,1.16868,3.7134,69.42,-0.2471,-0.0169,0.2301,971.4487,0.121025,-362.713773,-362.706668,-362.705724,-362.746342,25.738,-1557.9730701101,-1566.8466748791,-1575.144226386,-1458.0309666981 -gdb_5410,c1cc(cnc1)CO,5.09211,1.50809,1.18244,2.6651,69.68,-0.2477,-0.0173,0.2303,967.2572,0.121165,-362.712898,-362.705871,-362.704926,-362.744894,25.685,-1557.423999735,-1566.346550206,-1574.643474204,-1457.122333666 -gdb_5411,c1cnc(cn1)CO,5.1463,1.58507,1.22104,1.8841,65.9,-0.2425,-0.0454,0.1971,927.8068,0.109097,-378.759993,-378.753047,-378.752103,-378.791808,24.897,-1438.372364746,-1446.456563193,-1454.161118695,-1344.334493515 -gdb_5412,c1c(cncn1)CO,5.20543,1.53956,1.20698,3.7612,64.97,-0.2465,-0.0364,0.2101,936.2157,0.109437,-378.762541,-378.755592,-378.754648,-378.794613,24.741,-1439.971257678,-1448.053573598,-1455.7581291,-1346.0946562601 -gdb_5413,c1ccnc(c1)CO,5.06177,1.55077,1.19592,0.774,69.81,-0.2472,-0.0184,0.2287,958.73,0.121024,-362.716688,-362.70965,-362.708705,-362.748467,25.826,-1559.802258845,-1568.717906717,-1577.014830715,-1459.3644233231 -gdb_5414,c1cnc(nc1)CO,5.18958,1.63332,1.25193,3.8485,65.51,-0.2551,-0.0505,0.2046,909.4625,0.109483,-378.772082,-378.765391,-378.764447,-378.80338,24.492,-1445.958321047,-1454.202534289,-1461.907089791,-1351.596027663 -gdb_5415,c1cnc(cn1)CO,5.1463,1.58507,1.22104,1.8841,65.9,-0.2425,-0.0454,0.1971,927.8068,0.109097,-378.759993,-378.753047,-378.752103,-378.791808,24.897,-1438.372364746,-1446.456563193,-1454.161118695,-1344.334493515 -gdb_5416,c1cncnc1CO,5.32252,1.55085,1.20998,2.784,64.93,-0.2488,-0.035,0.2137,931.8143,0.109337,-378.76803,-378.761106,-378.760162,-378.79966,24.826,-1443.415654579,-1451.513658224,-1459.218213726,-1349.2616941831 -gdb_5417,c1ncnc(n1)CO,5.53177,1.59486,1.24752,1.9165,60.55,-0.2658,-0.0491,0.2167,898.5104,0.09733,-394.817185,-394.81031,-394.809366,-394.848992,23.938,-1325.65668813,-1332.8962594631,-1340.00781896,-1237.991170794 -gdb_5418,N=C1NC=CN1C=O,3.68325,2.03472,1.31067,5.1969,63.56,-0.2009,-0.0224,0.1785,853.0018,0.096856,-394.82777,-394.820749,-394.819805,-394.859102,25.6,-1332.298870895,-1339.446825914,-1346.558385411,-1244.335286784 -gdb_5419,N=C1OC=CN1C=O,3.82655,2.01244,1.31884,3.0952,59.45,-0.2263,-0.0342,0.1921,835.5209,0.084808,-414.700755,-414.694285,-414.693341,-414.731575,23.693,-1264.866753755,-1271.471913489,-1277.990476981,-1183.319449169 -gdb_5420,c1cn(c(=O)[nH]1)C=O,3.73991,2.03045,1.31598,4.3402,58.13,-0.2242,-0.0327,0.1915,834.7848,0.085383,-414.737877,-414.731312,-414.730368,-414.76872,23.974,-1288.1611428531,-1294.706689232,-1301.225252724,-1206.628270974 -gdb_5421,c1coc(=O)n1C=O,4.10352,2.06493,1.37368,5.9388,54.08,-0.2471,-0.0415,0.2056,796.6854,0.072411,-434.597566,-434.591189,-434.590245,-434.6284,22.716,-1212.385666049,-1218.160631376,-1224.086198863,-1137.584710722 -gdb_5422,Cc1c(cc[nH]1)C=O,3.32598,1.86729,1.20487,5.6823,71.77,-0.2201,-0.0238,0.1963,950.8882,0.119495,-362.723781,-362.716119,-362.715175,-362.757118,27.309,-1564.253180182,-1572.777262438,-1581.074813945,-1464.793003682 -gdb_5423,Cc1c(cco1)C=O,3.44762,1.85377,1.21466,3.2307,67.18,-0.2373,-0.0422,0.1951,931.2648,0.106934,-382.590938,-382.583649,-382.582704,-382.622781,26.026,-1493.1639405901,-1501.033530959,-1508.737458952,-1399.503829777 -gdb_5424,Cc1c(nc[nH]1)C=O,3.39351,1.90408,1.22906,7.2298,67.61,-0.2369,-0.0325,0.2044,923.7848,0.108044,-378.777942,-378.770583,-378.769638,-378.810015,26.028,-1449.6355237871,-1457.460561017,-1465.16448901,-1355.7595498781 -gdb_5425,Cc1c(nco1)C=O,3.52045,1.88714,1.23803,4.9414,63.11,-0.253,-0.0509,0.2021,905.2027,0.095439,-398.647007,-398.639914,-398.63897,-398.678685,24.819,-1379.743571367,-1386.846973247,-1393.958532744,-1292.357295536 -gdb_5426,c1c[nH]c(c1C=O)N,3.44362,1.87335,1.21626,5.925,68.78,-0.2008,-0.0169,0.1839,920.9895,0.108703,-378.770454,-378.763148,-378.762204,-378.801846,27.196,-1444.936736395,-1452.795031602,-1460.499587104,-1350.633428857 -gdb_5427,c1coc(c1C=O)N,3.60163,1.85523,1.22562,4.3936,64.76,-0.2097,-0.0269,0.1828,901.6032,0.096061,-398.641719,-398.634682,-398.633738,-398.672913,26.036,-1376.4253037751,-1383.563846159,-1390.675405656,-1288.735313588 -gdb_5428,c1[nH]c(c(n1)C=O)N,3.51619,1.91028,1.24056,7.6407,64.96,-0.2176,-0.0244,0.1932,893.9549,0.097148,-394.824507,-394.817438,-394.816494,-394.855749,25.888,-1330.251309028,-1337.369143615,-1344.480703112,-1242.231249107 -gdb_5429,c1nc(c(o1)N)C=O,3.67744,1.88895,1.24903,6.1718,61.03,-0.2277,-0.0342,0.1935,875.5928,0.084435,-414.697346,-414.690484,-414.68954,-414.728446,24.874,-1262.727575574,-1269.08675178,-1275.605315272,-1181.355973508 -gdb_5430,c1c[nH]c(c1C=O)O,3.51043,1.87053,1.2203,4.6838,64.19,-0.2118,-0.0223,0.1895,901.3306,0.096248,-398.648957,-398.641958,-398.641014,-398.680093,26.005,-1380.9672139171,-1388.129601643,-1395.24116114,-1293.240828208 -gdb_5431,Cc1c(cc[nH]1)C#C,3.49872,1.89701,1.23958,2.8531,77.55,-0.1974,0.0193,0.2167,938.861,0.11898,-325.543923,-325.536181,-325.535237,-325.575797,29.03,-1588.0665192231,-1596.5410282681,-1604.838579775,-1487.9443207281 -gdb_5432,Cc1c(cc[nH]1)C#N,3.49111,1.92407,1.25011,6.2934,71.16,-0.2251,-0.002,0.2231,911.5292,0.109129,-341.652648,-341.645372,-341.644428,-341.684327,26.517,-1507.688263904,-1515.5660118901,-1523.270567392,-1413.8210751211 -gdb_5433,Cc1c(cco1)C#C,3.58231,1.89371,1.24846,0.3606,72.99,-0.2141,-0.0024,0.2117,920.4071,0.10638,-345.412127,-345.404675,-345.403731,-345.443784,27.605,-1517.634281554,-1525.4022154651,-1533.106770967,-1424.1134777391 -gdb_5434,Cc1c(cco1)C#N,3.57511,1.92062,1.25921,3.9776,66.9,-0.2429,-0.025,0.2178,893.1616,0.096352,-361.518557,-361.511523,-361.510579,-361.550035,25.258,-1435.81589308,-1442.9569455001,-1450.068504997,-1348.560139121 -gdb_5435,Cc1c(nc[nH]1)C#C,3.51044,1.95768,1.26674,4.3564,73.24,-0.2098,0.0088,0.2186,909.8694,0.107623,-341.601345,-341.593875,-341.592931,-341.632986,27.581,-1475.495169677,-1483.2511809171,-1490.955736419,-1381.604135552 -gdb_5436,Cc1c(nc[nH]1)C#N,3.50554,1.98554,1.2777,7.4378,66.91,-0.2424,-0.0139,0.2285,883.0334,0.097625,-357.708037,-357.701001,-357.700057,-357.739484,25.198,-1393.841188561,-1400.9803584541,-1408.091917951,-1306.205791657 -gdb_5437,Cc1c(nco1)C#C,3.5948,1.94952,1.27406,2.2349,68.82,-0.2282,-0.0143,0.2139,892.8313,0.095057,-361.471178,-361.46396,-361.463016,-361.502653,26.246,-1406.085144169,-1413.110734933,-1420.22229443,-1318.827507683 -gdb_5438,Cc1c(nco1)C#N,3.58854,1.97689,1.28489,4.989,62.77,-0.2626,-0.0381,0.2245,866.2604,0.084885,-377.575424,-377.568604,-377.567659,-377.606718,24.014,-1322.896276039,-1329.282435132,-1335.800371115,-1241.902434391 -gdb_5439,C#Cc1cc[nH]c1N,3.65894,1.90437,1.25643,2.775,74.06,-0.1822,0.0276,0.2098,908.0248,0.108182,-341.59022,-341.582684,-341.58174,-341.621581,28.818,-1468.514132052,-1476.228727698,-1483.9332832,-1374.447395407 -gdb_5440,c1c[nH]c(c1C#N)N,3.65392,1.93197,1.26723,6.0434,67.78,-0.205,0.0085,0.2135,880.7442,0.098282,-357.699323,-357.692259,-357.691315,-357.730461,26.371,-1388.373075135,-1395.494674776,-1402.606234273,-1300.54377795 -gdb_5441,C#Cc1ccoc1N,3.77157,1.90088,1.26563,1.5496,70.03,-0.1882,0.0163,0.2044,889.4459,0.09554,-361.461077,-361.453828,-361.452884,-361.492236,27.604,-1399.74667576,-1406.752813745,-1413.864373242,-1312.29074643 -gdb_5442,c1coc(c1C#N)N,3.76536,1.92682,1.27593,4.3617,63.9,-0.2128,-0.0034,0.2094,862.5541,0.085548,-377.568864,-377.562065,-377.561121,-377.599795,25.267,-1318.779816999,-1325.1791537811,-1331.697717273,-1237.558189584 -gdb_5443,C#Cc1c([nH]cn1)N,3.6654,1.96552,1.28334,4.4709,70.03,-0.1947,0.0181,0.2128,879.4269,0.096821,-357.647094,-357.639836,-357.638892,-357.678279,27.348,-1355.598907574,-1362.598770469,-1369.710329966,-1267.799103312 -gdb_5444,c1[nH]c(c(n1)C#N)N,3.66459,1.99366,1.29447,7.4156,63.83,-0.2209,-0.002,0.2189,852.654,0.086775,-373.754393,-373.747576,-373.746632,-373.785365,25.028,-1274.325824421,-1280.713238532,-1287.231802024,-1192.769734709 -gdb_5445,C#Cc1c(ocn1)N,3.77617,1.957,1.29079,3.3031,66.18,-0.2022,0.0046,0.2067,862.3223,0.084092,-377.519384,-377.512342,-377.511398,-377.550438,26.29,-1287.730671679,-1293.977523774,-1300.496087266,-1206.586227871 -gdb_5446,c1nc(c(o1)N)C#N,3.77342,1.98331,1.30132,5.7351,60.12,-0.23,-0.0153,0.2147,835.9509,0.073974,-393.625264,-393.618652,-393.617708,-393.656084,24.064,-1205.567153255,-1211.194653967,-1217.120221454,-1130.653246308 -gdb_5447,C#Cc1cc[nH]c1O,3.76974,1.90923,1.26736,1.7098,69.51,-0.1882,0.0287,0.2169,885.64,0.095714,-361.469525,-361.462279,-361.461335,-361.500638,27.782,-1405.047871792,-1412.0558923041,-1419.167451801,-1317.5630770481 -gdb_5448,c1c[nH]c(c1C#N)O,3.7435,1.93508,1.27567,5.1043,63.22,-0.2148,0.0073,0.2221,860.2287,0.085915,-377.577465,-377.570723,-377.569779,-377.60834,25.185,-1324.1770219081,-1330.6121267031,-1337.130690195,-1242.9202539891 -gdb_5449,C#Cc1c([nH]cn1)O,3.76234,1.96957,1.29279,3.3737,65.58,-0.202,0.0182,0.2202,858.0459,0.084358,-377.525307,-377.518335,-377.517391,-377.556266,26.277,-1291.447407486,-1297.738185211,-1304.256748703,-1210.243350323 -gdb_5450,Cc1cc[nH]c1C#C,3.39263,1.94374,1.24527,1.4455,79.26,-0.1967,0.0045,0.2012,936.8952,0.118926,-325.543168,-325.535376,-325.534432,-325.575214,29.036,-1587.592749928,-1596.035883523,-1604.33343503,-1487.5784829811 -gdb_5451,Cc1cc[nH]c1C#N,3.38562,1.97019,1.25512,4.2888,72.56,-0.2278,-0.018,0.2098,910.3682,0.109026,-341.649244,-341.641917,-341.640973,-341.681062,26.566,-1505.552223268,-1513.397968295,-1521.102523797,-1411.772258236 -gdb_5452,Cc1c([nH]cn1)C#C,3.52699,1.93919,1.261,2.7202,74.5,-0.212,-0.0067,0.2053,912.4693,0.107583,-341.60405,-341.596514,-341.59557,-341.635904,27.639,-1477.192581522,-1484.9071771681,-1492.61173267,-1383.435206814 -gdb_5453,Cc1c([nH]cn1)C#N,3.51765,1.96477,1.27056,3.2803,68.04,-0.2446,-0.0303,0.2143,886.3379,0.097551,-357.708562,-357.70146,-357.700515,-357.740221,25.267,-1394.170630786,-1401.268385085,-1408.379317073,-1306.66826579 -gdb_5454,Cc1ccoc1C#C,3.40851,1.98324,1.26357,1.2414,75.18,-0.2117,-0.0153,0.1963,914.724,0.106396,-345.409214,-345.401755,-345.400811,-345.440923,27.535,-1515.8063478371,-1523.569889185,-1531.274444687,-1422.31817449 -gdb_5455,Cc1ccoc1C#N,3.40411,2.00944,1.27354,4.8304,68.46,-0.2449,-0.0393,0.2056,888.7419,0.096369,-361.512785,-361.505754,-361.50481,-361.544284,25.194,-1432.1939111321,-1439.336846079,-1446.448405576,-1344.951334862 -gdb_5456,Cc1c(ocn1)C#C,3.54161,1.97503,1.27798,0.9606,70.55,-0.2286,-0.028,0.2006,891.6342,0.095105,-361.471524,-361.464296,-361.463352,-361.50305,26.219,-1406.302262283,-1413.321577957,-1420.433137454,-1319.076628756 -gdb_5457,Cc1c(ocn1)C#N,3.53553,2.00024,1.28768,2.9367,64.05,-0.2643,-0.0532,0.2111,866.0085,0.084929,-377.573281,-377.566454,-377.56551,-377.604619,23.979,-1321.5515242521,-1327.933290782,-1334.4518542741,-1240.585293 -gdb_5458,C#Cc1c(cc[nH]1)N,3.54222,1.94902,1.25926,1.3853,76.4,-0.1777,0.0111,0.1888,906.8864,0.10809,-341.589486,-341.581897,-341.580953,-341.620859,29.05,-1468.053540446,-1475.734878115,-1483.439433617,-1373.994333909 -gdb_5459,c1c[nH]c(c1N)C#N,3.53493,1.97462,1.2686,4.3809,69.66,-0.2035,-0.0094,0.1941,880.7399,0.098233,-357.696467,-357.689385,-357.688441,-357.727581,26.569,-1386.580909431,-1393.69121391,-1400.802773407,-1298.73655203 -gdb_5460,C#Cc1c(nc[nH]1)N,3.68991,1.94266,1.27421,2.0785,71.95,-0.1861,0.0013,0.1874,883.491,0.096879,-357.654283,-357.646997,-357.646053,-357.685456,27.604,-1360.110069775,-1367.092362418,-1374.203921915,-1272.302735405 -gdb_5461,c1[nH]c(c(n1)N)C#N,3.68526,1.96635,1.28346,3.2303,65.39,-0.2131,-0.0199,0.1932,857.4322,0.08694,-373.76022,-373.753419,-373.752475,-373.791141,25.19,-1277.982319364,-1284.379773619,-1290.898337111,-1196.394226693 -gdb_5462,C#Cc1c(cco1)N,3.5578,1.98734,1.27697,2.2,72.5,-0.1919,-0.0075,0.1844,885.2634,0.095701,-361.45618,-361.448981,-361.448037,-361.487304,27.397,-1396.673764187,-1403.711277622,-1410.822837119,-1309.195872042 -gdb_5463,c1coc(c1N)C#N,3.55584,2.0127,1.2867,5.3778,65.72,-0.2205,-0.029,0.1915,859.4229,0.085727,-377.561077,-377.554342,-377.553398,-377.591965,25.041,-1313.893404416,-1320.332901774,-1326.851465266,-1232.644794114 -gdb_5464,C#Cc1c(nco1)N,3.70723,1.97602,1.29038,1.4214,68.17,-0.2014,-0.0192,0.1823,863.2152,0.084377,-377.522038,-377.515039,-377.514095,-377.55305,26.173,-1289.396080565,-1295.669915547,-1302.188479039,-1208.225281379 -gdb_5465,c1nc(c(o1)C#N)N,3.70704,1.99981,1.30004,3.7276,61.55,-0.2309,-0.0412,0.1896,837.4353,0.074322,-393.625687,-393.619132,-393.618188,-393.656472,23.879,-1205.8325895621,-1211.495858287,-1217.421425774,-1130.8967198 -gdb_5466,C#Cc1c(cc[nH]1)O,3.62433,1.95162,1.26854,2.0927,71.97,-0.1912,0.0036,0.1948,885.1746,0.095669,-361.467209,-361.459902,-361.458957,-361.498403,27.819,-1403.594560948,-1410.564303411,-1417.675235399,-1316.160594433 -gdb_5467,c1c[nH]c(c1O)C#N,3.60433,1.97645,1.27648,3.7723,65.26,-0.2216,-0.0183,0.2033,860.2639,0.085876,-377.572597,-377.565816,-377.564872,-377.603532,25.207,-1321.122308096,-1327.53294004,-1334.051503532,-1239.903190717 -gdb_5468,C#Cc1c(nc[nH]1)O,3.73955,1.93735,1.27619,2.4837,67.64,-0.1999,-0.0041,0.1957,867.9085,0.08471,-377.532031,-377.525115,-377.52417,-377.562939,26.105,-1295.666778002,-1301.992696231,-1308.510632214,-1214.43071788 -gdb_5469,c1[nH]c(c(n1)O)C#N,3.73777,1.96174,1.28652,4.686,61.1,-0.2318,-0.0275,0.2043,841.4696,0.074822,-393.636813,-393.63039,-393.629446,-393.667478,23.567,-1212.814254696,-1218.560354609,-1224.485922096,-1137.803083854 -gdb_5470,C#Cc1c(nco1)O,3.76153,1.96987,1.29283,0.7686,64.03,-0.2161,-0.0269,0.1892,847.4663,0.072117,-397.397876,-397.391214,-397.39027,-397.428664,24.694,-1223.7542466021,-1229.350999373,-1235.27656686,-1149.1804495331 -gdb_5471,c1nc(c(o1)C#N)O,3.76332,1.99376,1.30329,4.6532,57.41,-0.2514,-0.0516,0.1997,821.5823,0.062123,-413.499938,-413.493744,-413.492799,-413.530493,22.256,-1139.194898816,-1144.196145546,-1149.528089519,-1070.852266117 -gdb_5472,Cc1cc[nH]c1C=O,3.2821,1.93667,1.22723,2.768,73.27,-0.2253,-0.0403,0.185,939.6066,0.11985,-362.727879,-362.720343,-362.719399,-362.760822,26.991,-1566.824712064,-1575.4278604541,-1583.725411961,-1467.117297018 -gdb_5473,Cc1c([nH]cn1)C=O,3.47368,1.90933,1.24155,0.9426,68.26,-0.2425,-0.052,0.1906,915.5033,0.108494,-378.787424,-378.78018,-378.779235,-378.81931,25.73,-1455.585564125,-1463.48276489,-1471.1866928831,-1361.592246033 -gdb_5474,Cc1ccoc1C=O,3.31037,1.95331,1.23786,4.4382,68.96,-0.2424,-0.0536,0.1888,922.3484,0.106995,-382.587361,-382.580059,-382.579115,-382.619361,25.919,-1490.919340897,-1498.780773649,-1506.485329151,-1397.357748997 -gdb_5475,Cc1c(ocn1)C=O,3.50071,1.92529,1.25176,2.517,64.11,-0.2605,-0.0663,0.1942,898.9114,0.095641,-398.648819,-398.641751,-398.640807,-398.680482,24.69,-1380.8806176751,-1387.99970728,-1395.111266777,-1293.484929209 -gdb_5476,c1c[nH]c(c1N)C=O,3.40893,1.93794,1.23698,3.5848,70.76,-0.202,-0.0309,0.1711,909.9111,0.109122,-378.775519,-378.768347,-378.767402,-378.806737,26.994,-1448.11506948,-1456.057450893,-1463.761378886,-1353.702575376 -gdb_5477,c1[nH]c(c(n1)N)C=O,3.63795,1.90523,1.25159,1.9591,66.13,-0.2123,-0.0399,0.1724,886.0735,0.097888,-394.839986,-394.833076,-394.832132,-394.871036,25.606,-1339.964520839,-1347.182129357,-1354.293688854,-1251.82397919 -gdb_5478,c1coc(c1N)C=O,3.44261,1.95199,1.24691,5.5225,66.64,-0.2195,-0.0429,0.1765,893.2122,0.096323,-398.636178,-398.629228,-398.628284,-398.667284,25.782,-1372.948276406,-1380.141412073,-1387.25297157,-1285.203065427 -gdb_5479,c1nc(c(o1)C=O)N,3.66867,1.9188,1.26077,3.958,62.14,-0.2303,-0.053,0.1773,870.1511,0.084975,-414.702028,-414.695251,-414.694307,-414.733063,24.573,-1265.665572712,-1272.078087183,-1278.596650675,-1184.253182561 -gdb_5480,c1c[nH]c(c1O)C=O,3.44633,1.94598,1.24371,4.3172,66,-0.2161,-0.0344,0.1817,889.707,0.096795,-398.651701,-398.644787,-398.643842,-398.682763,25.712,-1382.689098613,-1389.9048246041,-1397.015756592,-1294.9162772381 -gdb_5481,c1[nH]c(c(n1)O)C=O,3.69219,1.91012,1.25886,2.6066,61.3,-0.2299,-0.0459,0.184,865.9852,0.085859,-414.718711,-414.712177,-414.711233,-414.74954,23.948,-1276.134305359,-1282.699304517,-1289.217868009,-1194.5926483541 -gdb_5482,c1nc(c(o1)C=O)O,3.71962,1.92532,1.26865,3.8275,57.38,-0.2499,-0.0613,0.1886,850.1556,0.072904,-434.578414,-434.571998,-434.571053,-434.609257,22.908,-1200.3676136811,-1206.118106157,-1212.043046135,-1125.572305935 -gdb_5483,Cc1cccn1C=O,3.2898,2.04961,1.27286,2.7373,70.85,-0.2203,-0.036,0.1843,911.5122,0.119929,-362.726041,-362.718893,-362.717949,-362.757332,26.544,-1565.6713505221,-1574.517972404,-1582.815523911,-1464.9272906081 -gdb_5484,Cc1cncn1C=O,3.32957,2.05857,1.28226,3.5078,65.79,-0.2402,-0.0522,0.188,890.9599,0.108375,-378.781714,-378.774649,-378.773705,-378.813076,25.401,-1452.002487735,-1460.012012611,-1467.716568113,-1357.6803549271 -gdb_5485,Cc1nccn1C=O,3.46115,2.0303,1.28997,1.4972,65.88,-0.2409,-0.0505,0.1904,886.469,0.108269,-378.785008,-378.77794,-378.776995,-378.816398,25.483,-1454.069502381,-1462.07714473,-1469.781072723,-1359.764939825 -gdb_5486,c1cc(n(c1)C=O)N,3.3925,2.06333,1.2892,3.7173,67.07,-0.206,-0.0297,0.1763,881.6405,0.108911,-378.7714,-378.764314,-378.76337,-378.802615,26.361,-1445.5303599091,-1453.526707096,-1461.231262598,-1351.115983278 -gdb_5487,c1c(n(cn1)C=O)N,3.43045,2.07346,1.29877,4.1482,62.09,-0.2253,-0.0463,0.179,861.083,0.09744,-394.82646,-394.819496,-394.818552,-394.857688,25.149,-1331.476834105,-1338.660557137,-1345.772116634,-1243.447989058 -gdb_5488,c1cn(c(n1)N)C=O,3.60636,2.03876,1.30664,2.3354,62.45,-0.2207,-0.043,0.1777,856.1863,0.097646,-394.835329,-394.828505,-394.827561,-394.866331,25.111,-1337.042211426,-1344.313785718,-1351.425345215,-1248.871549345 -gdb_5489,c1cc(n(c1)C=O)O,3.47689,2.07142,1.29807,3.7636,62.81,-0.2071,-0.0295,0.1775,859.6332,0.096208,-398.64956,-398.642622,-398.641678,-398.680651,25.619,-1381.3456018441,-1388.5462676191,-1395.657827116,-1293.5909782301 -gdb_5490,c1cn(c(n1)O)C=O,3.68845,2.04773,1.31672,1.7903,58.04,-0.2309,-0.043,0.1879,834.8714,0.085338,-414.716503,-414.709986,-414.709041,-414.747276,23.881,-1274.748765487,-1281.3244322981,-1287.842368281,-1193.171967978 -gdb_5491,Cc1c[nH]cc1C#C,3.45483,1.89891,1.23472,2.6151,76.79,-0.2029,0.0175,0.2204,940.9161,0.118955,-325.541571,-325.533794,-325.53285,-325.573526,29.135,-1586.590618055,-1595.043164285,-1603.340715792,-1486.5192477891 -gdb_5492,Cc1c[nH]cc1C#N,3.43273,1.92531,1.24295,6.1396,70.59,-0.2306,-0.0049,0.2257,915.2152,0.109104,-341.650002,-341.642696,-341.641751,-341.681743,26.62,-1506.02787509,-1513.886797806,-1521.590725799,-1412.199591865 -gdb_5493,Cc1cocc1C#C,3.47432,1.90067,1.23796,0.6722,71.8,-0.2214,-0.0054,0.216,924.6742,0.106556,-345.407691,-345.400236,-345.399292,-345.439393,27.587,-1514.85065163,-1522.616703014,-1530.321258516,-1421.35808572 -gdb_5494,Cc1cocc1C#N,3.45129,1.92646,1.24587,3.8433,65.91,-0.2495,-0.0294,0.2201,899.4936,0.096504,-361.513523,-361.506483,-361.505539,-361.545031,25.265,-1432.6570127741,-1439.79430014,-1446.905859637,-1345.420084085 -gdb_5495,C#Cc1c[nH]cc1N,3.62651,1.90838,1.25242,2.4633,73.84,-0.1842,0.0189,0.2031,908.7508,0.108095,-341.586507,-341.578925,-341.577981,-341.617871,29.126,-1466.184191135,-1473.869921367,-1481.574476869,-1372.119337017 -gdb_5496,c1c(c(c[nH]1)N)C#N,3.60154,1.93526,1.26063,5.928,67.64,-0.202,-0.0024,0.1996,883.307,0.098184,-357.694958,-357.687845,-357.6869,-357.726115,26.668,-1385.63399835,-1392.72485005,-1399.835782038,-1297.816623836 -gdb_5497,C#Cc1cocc1N,3.65681,1.91053,1.25665,1.5644,68.85,-0.2025,-0.0046,0.198,891.952,0.095766,-361.452656,-361.445437,-361.444493,-361.483816,27.488,-1394.462422471,-1401.487385726,-1408.598945223,-1307.00712065 -gdb_5498,c1c(c(co1)N)C#N,3.62842,1.93687,1.26439,3.8148,62.96,-0.2209,-0.0278,0.1931,867.151,0.085618,-377.558451,-377.551621,-377.550676,-377.589452,25.257,-1312.245565782,-1318.625449785,-1325.143385768,-1231.067863997 -gdb_5499,C#Cc1c[nH]cc1O,3.72817,1.91265,1.26412,2.1794,69.78,-0.1998,0.0107,0.2105,885.8047,0.095823,-361.465123,-361.457901,-361.456957,-361.496198,27.788,-1402.285577174,-1409.308657902,-1416.420217399,-1314.776937088 -gdb_5500,c1c(c(c[nH]1)O)C#N,3.67881,1.93855,1.26956,5.2472,63.53,-0.2197,-0.0111,0.2086,862.3359,0.08588,-377.572055,-377.565273,-377.564329,-377.60296,25.324,-1320.782198218,-1327.192202653,-1333.710766145,-1239.544255569 -gdb_5501,Cc1c[nH]cc1C=O,3.22635,1.88771,1.19976,4.6092,70.76,-0.2222,-0.0288,0.1934,954.1602,0.119816,-362.721043,-362.713567,-362.712623,-362.752859,27.267,-1562.53506054,-1571.1758594701,-1579.473410977,-1462.120442851 -gdb_5502,Cc1cocc1C=O,3.25258,1.88603,1.2027,3.2172,65.62,-0.2404,-0.0494,0.191,938.7477,0.10715,-382.584483,-382.577209,-382.576265,-382.616209,26.01,-1489.113369995,-1496.992372999,-1504.696928501,-1395.379840629 -gdb_5503,c1c(c(c[nH]1)N)C=O,3.33741,1.89683,1.21137,4.937,67.85,-0.198,-0.0255,0.1725,923.8676,0.108855,-378.765446,-378.758113,-378.757168,-378.796884,27.279,-1441.794171323,-1449.635523787,-1457.33945178,-1347.519729199 -gdb_5504,c1c(c(co1)N)C=O,3.36319,1.89834,1.21545,3.8071,62.65,-0.2165,-0.0476,0.1689,907.8786,0.09623,-398.628791,-398.621685,-398.620741,-398.660163,25.929,-1368.312867423,-1375.408111686,-1382.519671183,-1280.734573838 -gdb_5505,c1c(c(c[nH]1)O)C=O,3.3879,1.90147,1.21791,5.8404,63.42,-0.2135,-0.0257,0.1878,903.5142,0.096411,-398.64233,-398.635246,-398.634302,-398.673552,26.208,-1376.808711774,-1383.917761235,-1391.029320732,-1289.136291839 -gdb_5506,Cn1cccc1C#C,3.7214,1.94618,1.28841,1.9073,79.03,-0.1984,0.001,0.1994,909.7457,0.119083,-325.534619,-325.52694,-325.525996,-325.566766,28.288,-1582.228175487,-1590.7422175991,-1599.039769106,-1482.277286949 -gdb_5507,Cn1cccc1C#N,3.70836,1.97398,1.29897,4.4471,72.4,-0.2291,-0.0215,0.2076,883.5896,0.109159,-341.640686,-341.633448,-341.632504,-341.672646,25.861,-1500.182001246,-1508.083594574,-1515.788150076,-1406.491142492 -gdb_5508,Cn1ccnc1C#C,3.71792,2.01351,1.31703,3.8688,74.35,-0.2167,-0.0138,0.2029,881.1756,0.107777,-341.590874,-341.583455,-341.58251,-341.622809,26.884,-1468.924522938,-1476.712537137,-1484.41646513,-1375.217976459 -gdb_5509,Cn1ccnc1C#N,3.7136,2.0428,1.32896,5.6944,67.94,-0.2474,-0.038,0.2094,855.0565,0.097593,-357.694293,-357.687241,-357.686297,-357.726193,24.662,-1385.216704865,-1392.345834614,-1399.457394111,-1297.865569538 -gdb_5510,Cn1cncc1C#C,3.77618,1.95121,1.29696,3.5378,73.63,-0.2164,-0.0106,0.2057,888.6288,0.107917,-341.59346,-341.585994,-341.58505,-341.625483,26.883,-1470.547261212,-1478.305782488,-1486.01033799,-1376.895935525 -gdb_5511,Cn1cncc1C#N,3.7575,1.97813,1.30657,3.9034,67.31,-0.2495,-0.0345,0.2151,863.2888,0.09787,-357.697679,-357.690634,-357.68969,-357.729491,24.558,-1387.341450339,-1394.474972651,-1401.586532148,-1299.93509422 -gdb_5512,Cn1cccc1C=O,3.40703,1.93873,1.24532,4.6893,73.21,-0.2248,-0.042,0.1828,925.4437,0.119932,-362.712795,-362.705464,-362.70452,-362.744516,26.521,-1557.3593663081,-1566.0911540431,-1574.38870555,-1456.885135264 -gdb_5513,Cn1ccnc1C=O,3.46591,1.98415,1.27194,6.359,68.72,-0.2412,-0.0571,0.184,897.8726,0.108213,-378.764061,-378.756831,-378.755887,-378.79589,25.435,-1440.925071358,-1448.831057249,-1456.535612751,-1346.895985253 -gdb_5514,Cn1cncc1C=O,3.45935,1.94073,1.25309,5.0541,67.66,-0.2446,-0.0547,0.1899,905.2506,0.108508,-378.769728,-378.762532,-378.761588,-378.801426,25.304,-1444.481164861,-1452.408486058,-1460.11304156,-1350.369875077 -gdb_5515,CN=c1n(cco1)C,3.37203,2.00835,1.27893,2.9829,69.89,-0.1823,0.0299,0.2122,941.1903,0.129951,-379.935967,-379.927486,-379.926542,-379.970353,28.82,-1548.455013598,-1557.353091218,-1566.24363873,-1442.659506234 -gdb_5516,Cc1cc[nH]c1CO,3.13937,1.82042,1.19067,2.0742,72.3,-0.1912,0.0428,0.234,1000.347,0.142837,-363.898272,-363.890006,-363.889062,-363.931239,30.109,-1673.4052331871,-1683.3274054951,-1692.810949012,-1560.3419165851 -gdb_5517,Cc1c([nH]cn1)CO,3.31033,1.79641,1.20606,3.8537,67.93,-0.2085,0.0317,0.2402,975.5198,0.131521,-379.960456,-379.952393,-379.951448,-379.993376,28.757,-1563.8220814991,-1572.982457881,-1581.8723778841,-1457.1066459411 -gdb_5518,Cc1ccoc1CO,3.20457,1.87464,1.25626,1.3091,67.68,-0.2157,0.0135,0.2292,950.726,0.130578,-383.768015,-383.760069,-383.759125,-383.800682,28.712,-1603.938731869,-1613.173154313,-1622.063701825,-1497.4247267 -gdb_5519,Cc1c(ocn1)CO,3.31889,1.89127,1.26491,1.2954,63.35,-0.2336,0.0008,0.2344,925.7993,0.11931,-399.830803,-399.823102,-399.822158,-399.863266,27.397,-1494.7345956171,-1503.2335775131,-1511.53112902,-1394.4699525791 -gdb_5520,CCc1c(cc[nH]1)C,2.94394,1.81574,1.22674,1.6904,79.08,-0.1895,0.0508,0.2403,1038.4708,0.166038,-327.977758,-327.969081,-327.968137,-328.011558,31.686,-1859.61664641,-1871.0586455161,-1881.728181043,-1733.961106705 -gdb_5521,CCc1c(cco1)C,2.99052,1.84625,1.23549,0.6747,75.05,-0.2067,0.0273,0.234,1018.8189,0.153665,-347.849095,-347.840755,-347.83981,-347.882431,30.197,-1791.150394438,-1801.9153113331,-1811.991223346,-1671.9412546901 -gdb_5522,CCc1c(nc[nH]1)C,3.08943,1.79422,1.23282,3.4612,74.8,-0.2061,0.0377,0.2438,1017.7916,0.154862,-344.040277,-344.031885,-344.030941,-344.073702,30.249,-1750.2437102371,-1760.975369155,-1771.051908677,-1630.7302286241 -gdb_5523,CCc1c(nco1)C,3.14712,1.82139,1.247,1.8292,70.82,-0.2259,0.0116,0.2375,996.3041,0.142448,-363.912999,-363.904893,-363.903949,-363.946059,28.883,-1682.6465582301,-1692.6691319781,-1702.152675495,-1569.6415999651 -gdb_5524,CCc1c(cc[nH]1)N,3.04434,1.82445,1.24667,1.8164,75.68,-0.1686,0.054,0.2225,1005.0923,0.155104,-344.021258,-344.012715,-344.011771,-344.054579,31.609,-1738.309116566,-1748.9460216251,-1759.022561147,-1618.730374017 -gdb_5525,CCc1c(cco1)N,3.10394,1.8364,1.23493,1.5641,71.79,-0.1857,0.0298,0.2155,994.317,0.142767,-363.892451,-363.884258,-363.883313,-363.925551,30.025,-1669.752503298,-1679.720483763,-1689.203399771,-1556.772645393 -gdb_5526,CCc1c(nc[nH]1)N,3.19732,1.79168,1.24205,2.9623,71.46,-0.1817,0.0366,0.2183,990.4252,0.144067,-360.087533,-360.079285,-360.078341,-360.120541,30.022,-1631.293104197,-1641.2259441581,-1650.709487675,-1517.8953252981 -gdb_5527,CCc1c(nco1)N,3.25822,1.81233,1.25307,1.8383,67.69,-0.1965,0.0125,0.2089,970.5498,0.131599,-379.959584,-379.951609,-379.950665,-379.992449,28.693,-1563.274893651,-1572.4904908251,-1581.381038337,-1456.5249450981 -gdb_5528,CCc1c(cc[nH]1)O,3.09043,1.81683,1.23574,1.4154,71.73,-0.1785,0.0489,0.2274,993.1579,0.142457,-363.900196,-363.891764,-363.89082,-363.933439,30.778,-1674.612560503,-1684.4305663171,-1693.914109834,-1561.7224363851 -gdb_5529,CCc1c(cco1)O,3.12673,1.84878,1.24787,1.5598,67.92,-0.1961,0.0242,0.2202,971.8737,0.130069,-383.769957,-383.761844,-383.7609,-383.803011,29.177,-1605.157354347,-1614.286982788,-1623.1775303,-1498.8861951611 -gdb_5530,CCc1c(nc[nH]1)O,3.26127,1.79296,1.24615,2.7326,67.59,-0.1913,0.0325,0.2238,971.1036,0.131854,-379.969148,-379.961293,-379.960349,-380.001735,28.828,-1569.2763897271,-1578.5672879811,-1587.457835493,-1462.351993672 -gdb_5531,CCc1c(nco1)O,3.31831,1.81698,1.26003,0.505,63.85,-0.211,0.0054,0.2163,949.8829,0.119366,-399.839536,-399.831933,-399.830989,-399.871935,27.43,-1500.2146317141,-1508.775109492,-1517.072660999,-1399.9098281001 -gdb_5532,Cc1cc[nH]c1NC,3.01879,1.90309,1.2655,1.2419,75.41,-0.1833,0.0552,0.2385,993.2072,0.154836,-344.01517,-344.006619,-344.005675,-344.048498,31.095,-1734.488841774,-1745.120726761,-1755.197266283,-1614.914491788 -gdb_5533,Cc1ccoc1NC,3.14446,1.9142,1.23558,1.4538,72.73,-0.1756,0.0403,0.2159,988.3871,0.142295,-363.887451,-363.879094,-363.87815,-363.92074,29.916,-1666.614958298,-1676.4800272871,-1685.963570804,-1553.753699594 -gdb_5534,Cc1c(ocn1)NC,3.30484,1.8846,1.25177,2.6789,68.64,-0.193,0.0223,0.2153,964.973,0.131017,-379.950581,-379.942442,-379.941498,-379.983707,28.589,-1557.625430124,-1566.7381158221,-1575.628663334,-1451.03926142 -gdb_5535,CNc1c(cco1)N,3.16041,1.93237,1.2743,1.0467,68.52,-0.1865,0.0294,0.2159,950.723,0.131874,-379.932687,-379.924818,-379.923874,-379.964915,29.179,-1546.396784078,-1555.678897206,-1564.569444718,-1439.247112292 -gdb_5536,CNc1c(nco1)N,3.38239,1.90642,1.26252,1.6274,64.97,-0.1901,0.0225,0.2126,935.8353,0.120543,-395.997351,-395.989509,-395.988565,-396.029795,27.968,-1438.36985471,-1446.779730328,-1455.077281835,-1337.733098835 -gdb_5537,CNc1c(cc[nH]1)O,3.22324,1.91458,1.29325,0.6633,67.76,-0.1799,0.0521,0.232,938.7661,0.131395,-379.936756,-379.928513,-379.927569,-379.969683,30.034,-1548.950118199,-1557.997542961,-1566.888090473,-1442.239075204 -gdb_5538,CNc1c(cco1)O,3.22631,1.93526,1.26131,0.8655,65.21,-0.1758,0.0341,0.2099,936.4016,0.118832,-399.806595,-399.798592,-399.797648,-399.839366,28.708,-1479.543857745,-1487.853331923,-1496.15088343,-1379.472487479 -gdb_5539,CNc1c(nc[nH]1)O,3.3477,1.91704,1.30908,1.9312,63.59,-0.1939,0.035,0.229,914.1808,0.120732,-396.005218,-395.997497,-395.996552,-396.037757,28.094,-1443.306468013,-1451.79227222,-1460.089196218,-1342.729325493 -gdb_5540,CNc1c(nco1)O,3.38079,1.90111,1.29041,0.9672,60.97,-0.192,0.0109,0.2029,911.1345,0.107874,-415.875088,-415.867437,-415.866493,-415.907581,27.173,-1373.919660338,-1381.560837431,-1389.265392933,-1280.051216537 -gdb_5541,Cc1cc[nH]c1OC,3.06497,1.97966,1.29717,1.9294,71.47,-0.1897,0.0542,0.2439,957.8914,0.141955,-363.88951,-363.881014,-363.88007,-363.923032,30.236,-1667.906999329,-1677.684844567,-1687.168388084,-1555.191950222 -gdb_5542,Cc1ccoc1OC,3.13857,2.00244,1.27787,1.0211,68.14,-0.197,0.0319,0.2289,950.4123,0.129798,-383.762448,-383.754316,-383.753372,-383.795651,28.684,-1600.4453892661,-1609.5630950361,-1618.453642548,-1494.2677289211 -gdb_5543,Cc1c([nH]cn1)OC,3.17332,1.97187,1.31177,3.4962,67.37,-0.2066,0.0391,0.2457,934.7172,0.130749,-379.950248,-379.942033,-379.941089,-379.983569,28.778,-1557.416469627,-1566.481464641,-1575.372012153,-1450.9526651781 -gdb_5544,Cc1c(ocn1)OC,3.28847,1.97282,1.29609,2.3581,64.07,-0.2169,0.0134,0.2303,926.8295,0.118495,-399.8243,-399.816395,-399.815451,-399.857231,27.376,-1490.6539045901,-1499.02487465,-1507.322426157,-1390.682935764 -gdb_5545,COc1c(cc[nH]1)N,3.18222,1.99147,1.31676,1.0246,67.88,-0.169,0.0558,0.2248,925.1972,0.131195,-379.932554,-379.92422,-379.923275,-379.965654,30.093,-1546.313325381,-1555.303646824,-1564.193566827,-1439.710841443 -gdb_5546,COc1c(cco1)N,3.17896,2.01877,1.30773,0.505,64.49,-0.1835,0.0316,0.2151,915.9271,0.119133,-399.804863,-399.797002,-399.796058,-399.837319,28.336,-1478.457012157,-1486.8555926131,-1495.15314412,-1378.187976556 -gdb_5547,COc1c(nc[nH]1)N,3.36517,2.00889,1.32765,2.0238,63.87,-0.1839,0.0418,0.2256,896.982,0.120297,-395.997177,-395.989201,-395.988257,-396.029983,28.375,-1438.2606681441,-1446.586457556,-1454.884009063,-1337.8510705271 -gdb_5548,COc1c(nco1)N,3.37305,1.97345,1.3133,2.8232,60.78,-0.1917,0.0139,0.2055,897.3822,0.107735,-415.86885,-415.861167,-415.860223,-415.901185,27.161,-1370.005259196,-1377.6263560011,-1385.3309115031,-1276.037668973 -gdb_5549,COc1c(cc[nH]1)O,3.19603,1.98222,1.31129,2.9229,63.89,-0.1815,0.0491,0.2306,912.0863,0.118726,-399.80946,-399.801454,-399.800509,-399.841959,29.062,-1481.3416710301,-1489.649262681,-1497.946186679,-1381.099618316 -gdb_5550,COc1c(cco1)O,3.23944,2.00984,1.30694,1.6221,60.43,-0.1937,0.0261,0.2198,898.1374,0.106648,-419.681377,-419.673802,-419.672858,-419.713532,27.309,-1413.2393742781,-1420.9288695641,-1428.6334250661,-1319.519022601 -gdb_5551,COc1c(nc[nH]1)O,3.47804,2.01692,1.3242,2.1639,60.22,-0.1839,0.0372,0.2211,878.1124,0.107824,-415.876825,-415.869137,-415.868193,-415.909213,27.487,-1375.0096434711,-1382.6276027311,-1390.3321582331,-1281.0753112251 -gdb_5552,COc1c(nco1)O,3.39807,1.97804,1.32911,1.5532,56.82,-0.2087,0.005,0.2137,876.2083,0.095261,-435.746739,-435.739301,-435.738357,-435.77913,25.976,-1305.6504461921,-1312.536729958,-1319.648289455,-1218.4555606061 -gdb_5553,c1c[nH]c(c1N)CO,3.21579,1.82114,1.20184,1.7216,69.29,-0.1722,0.0437,0.2159,971.3919,0.131919,-379.941865,-379.933746,-379.932802,-379.97447,29.991,-1552.15606168,-1561.281297558,-1570.17184507,-1445.242960787 -gdb_5554,c1[nH]c(c(n1)N)CO,3.39816,1.79164,1.21856,3.1567,65.06,-0.1831,0.0306,0.2136,947.5001,0.120767,-396.007909,-396.000032,-395.999088,-396.040627,28.503,-1444.995094732,-1453.383007535,-1461.680559042,-1344.530276323 -gdb_5555,c1coc(c1N)CO,3.38173,1.89759,1.27908,1.902,64.49,-0.1908,0.0185,0.2093,914.1869,0.120215,-399.814512,-399.807012,-399.806068,-399.846293,28.141,-1484.511846498,-1493.136957703,-1501.43450921,-1383.819242322 -gdb_5556,c1nc(c(o1)CO)N,3.45105,1.91787,1.29655,1.6651,60.38,-0.2009,0.0039,0.2048,889.3497,0.108876,-415.880359,-415.873028,-415.872084,-415.912156,26.889,-1377.227260277,-1385.06924025,-1392.773795752,-1282.922070212 -gdb_5557,[NH3+]CC1=C([O-])C=CO1,3.85395,1.2598,0.95421,1.7817,68.66,-0.2442,-0.073,0.1712,1179.7745,0.115965,-399.817305,-399.80813,-399.807186,-399.851708,31.722,-1486.264479135,-1493.8385127651,-1502.136064272,-1387.217203557 -gdb_5558,c1c[nH]c(c1O)CO,3.18573,1.8217,1.22015,1.9543,64.61,-0.1894,0.0349,0.2243,948.3848,0.119541,-399.82287,-399.814917,-399.813973,-399.855482,29.076,-1489.7565667201,-1498.097416348,-1506.394967855,-1389.585422523 -gdb_5559,c1coc(c1O)CO,3.47882,1.90998,1.27954,2.9613,59.76,-0.2091,0.0156,0.2248,895.1428,0.106982,-419.687549,-419.679893,-419.678949,-419.720093,27.554,-1417.1123598261,-1424.751026883,-1432.455582385,-1323.6361091501 -gdb_5560,c1[nH]c(c(n1)O)CO,3.37792,1.79285,1.2361,1.5349,60.45,-0.2026,0.0199,0.2226,924.3496,0.108867,-415.891426,-415.884,-415.883055,-415.923521,27.161,-1384.1719023801,-1391.954268998,-1399.658196991,-1290.053709997 -gdb_5561,c1nc(c(o1)CO)O,3.35274,1.82768,1.26943,1.4644,56.72,-0.225,-0.0078,0.2172,900.0776,0.096129,-435.758507,-435.751248,-435.750304,-435.790473,25.954,-1313.0349721041,-1320.033579981,-1327.145139478,-1225.5733951931 -gdb_5562,Cc1c(cc[nH]1)CO,3.2951,1.81558,1.2414,1.3176,72.12,-0.1903,0.0432,0.2335,972.5589,0.142855,-363.89735,-363.889096,-363.888152,-363.930203,30.184,-1672.8266698891,-1682.756372305,-1692.239915822,-1559.691817261 -gdb_5563,Cc1c(cco1)CO,3.23093,1.7549,1.20239,1.7544,68.09,-0.211,0.0237,0.2346,985.7206,0.130151,-383.767174,-383.759097,-383.758152,-383.800307,28.845,-1603.4109968001,-1612.563215565,-1621.453135568,-1497.189410825 -gdb_5564,Cc1c(nc[nH]1)CO,3.29393,1.87291,1.2614,3.8114,67.31,-0.2127,0.0278,0.2404,942.502,0.131989,-379.961766,-379.95389,-379.952946,-379.994178,28.633,-1564.6441182891,-1573.921838854,-1582.812386366,-1457.609908159 -gdb_5565,Cc1c(nco1)CO,3.38442,1.88196,1.26094,1.4996,63.11,-0.2319,0.0031,0.2349,924.6912,0.119401,-399.832699,-399.825059,-399.824115,-399.865002,27.348,-1495.9243526811,-1504.461612626,-1512.759164133,-1395.5593082031 -gdb_5566,CCc1cc[nH]c1C,3.01494,1.7713,1.21958,1.8363,78.99,-0.1897,0.05,0.2397,1042.1805,0.166002,-327.977893,-327.96921,-327.968265,-328.011855,31.667,-1859.701360125,-1871.139594177,-1881.808502195,-1734.1474768781 -gdb_5567,CCc1c([nH]cn1)C,3.07784,1.81047,1.23261,3.5129,74.96,-0.2067,0.0371,0.2437,1017.6612,0.154896,-344.040825,-344.032461,-344.031517,-344.074173,30.224,-1750.587585169,-1761.3368143391,-1771.413353861,-1631.025785363 -gdb_5568,CCc1ccoc1C,3.11274,1.75368,1.21765,0.6884,74.79,-0.2069,0.0266,0.2335,1028.1823,0.153648,-347.848779,-347.840463,-347.839519,-347.882066,30.178,-1790.952101594,-1801.7320787051,-1811.808618227,-1671.7122139051 -gdb_5569,CCc1c(ocn1)C,3.18452,1.79309,1.23872,1.742,70.77,-0.2264,0.0111,0.2374,1000.3508,0.142485,-363.913102,-363.905032,-363.904087,-363.946061,28.85,-1682.711191657,-1692.7563557291,-1702.239271737,-1569.642854983 -gdb_5570,CCc1cc[nH]c1N,3.09446,1.76819,1.2206,1.0827,74.61,-0.1915,0.0547,0.2462,1018.8326,0.155203,-344.023049,-344.01451,-344.013566,-344.056655,31.251,-1739.432985185,-1750.07240028,-1760.148939802,-1620.033082701 -gdb_5571,CCc1ccoc1N,3.19437,1.76321,1.22893,0.547,70.84,-0.209,0.0255,0.2346,1000.5512,0.142694,-363.894761,-363.886529,-363.885584,-363.928004,29.857,-1671.202049088,-1681.145556702,-1690.62847271,-1558.31192497 -gdb_5572,CCc1c(ocn1)N,3.32334,1.78508,1.23946,2.5691,67.6,-0.198,0.0217,0.2198,975.3709,0.131449,-379.957675,-379.949715,-379.948771,-379.990416,28.747,-1562.07697897,-1571.3019887791,-1580.1925362911,-1455.249219301 -gdb_5573,CCc1cc[nH]c1O,3.17462,1.76453,1.22735,0.7938,70.84,-0.1773,0.056,0.2333,997.7957,0.142367,-363.901127,-363.892747,-363.891803,-363.934349,30.749,-1675.196771382,-1685.047407664,-1694.530951181,-1562.293469575 -gdb_5574,CCc1c([nH]cn1)O,3.2389,1.80503,1.2425,2.5471,67.05,-0.1944,0.0456,0.24,971.1839,0.131299,-379.962322,-379.954295,-379.953351,-379.9951,29.185,-1564.993013293,-1574.175979999,-1583.066527511,-1458.188471457 -gdb_5575,Cc1c(cc[nH]1)NC,3.22933,1.81347,1.18081,1.4613,76.45,-0.1638,0.0524,0.2162,1026.4731,0.154791,-344.013976,-344.00544,-344.004496,-344.047069,31.34,-1733.739596028,-1744.3808936501,-1754.457433172,-1614.0177814271 -gdb_5576,Cc1c(nc[nH]1)NC,3.33201,1.8526,1.21113,3.0144,72.59,-0.171,0.039,0.21,994.5385,0.143466,-360.07981,-360.071391,-360.070446,-360.11304,30.003,-1626.44685219,-1636.272388112,-1645.75530412,-1513.188380289 -gdb_5577,Cc1c(cco1)NC,3.34564,1.78941,1.18766,1.5618,72.46,-0.1776,0.0295,0.207,1009.5462,0.14224,-363.884746,-363.876379,-363.875435,-363.918199,29.905,-1664.917546453,-1674.776340352,-1684.259883869,-1552.159199225 -gdb_5578,Cc1c(nco1)NC,3.42268,1.8285,1.22411,1.8948,68.74,-0.1877,0.0146,0.2023,976.7455,0.131029,-379.951748,-379.943554,-379.94261,-379.985045,28.571,-1558.357733127,-1567.43590583,-1576.326453342,-1451.878868462 -gdb_5579,CNc1c([nH]cn1)N,3.32208,1.94774,1.29037,2.3589,67.45,-0.1794,0.0425,0.2219,930.8444,0.133162,-376.123895,-376.115898,-376.114954,-376.156456,29.193,-1505.506415111,-1514.707579578,-1523.59812709,-1398.205513656 -gdb_5580,CNc1ccoc1N,3.35706,1.81822,1.21694,0.8024,68.57,-0.1791,0.03,0.2091,974.6822,0.131791,-379.932806,-379.924849,-379.923905,-379.965215,29.235,-1546.471457649,-1555.698349985,-1564.588897497,-1439.435364992 -gdb_5581,CNc1c(ocn1)N,3.46412,1.85385,1.24095,2.0774,64.82,-0.1874,0.0145,0.2019,945.9138,0.12057,-395.998695,-395.990933,-395.989989,-396.030912,28.012,-1439.213226806,-1447.673303144,-1455.970854651,-1338.434026388 -gdb_5582,CNc1cc[nH]c1O,3.28712,1.85297,1.26271,0.3097,67.39,-0.1765,0.0628,0.2393,952.9441,0.131982,-379.939492,-379.931645,-379.930701,-379.971645,29.403,-1550.666982823,-1559.962901149,-1568.853448661,-1443.470247862 -gdb_5583,CNc1c([nH]cn1)O,3.30644,1.91388,1.29251,1.626,63.54,-0.1943,0.0442,0.2386,922.1396,0.120831,-396.002866,-395.995276,-395.994332,-396.034879,27.934,-1441.830566845,-1450.398574731,-1458.696126238,-1340.923354591 -gdb_5584,CNc1ccoc1O,3.41611,1.81731,1.22491,0.7847,64.32,-0.1796,0.0305,0.2101,953.4749,0.118963,-399.807066,-399.799175,-399.798231,-399.83972,28.494,-1479.8394144841,-1488.21916967,-1496.516721177,-1379.694625665 -gdb_5585,Cc1c(cc[nH]1)OC,3.24809,1.88683,1.21173,1.272,72.61,-0.1754,0.0489,0.2243,991.1532,0.142241,-363.890356,-363.881952,-363.881008,-363.923644,30.192,-1668.4378719431,-1678.273448009,-1687.756991526,-1555.57598573 -gdb_5586,Cc1c(nc[nH]1)OC,3.35167,1.93045,1.24402,2.5846,68.68,-0.1861,0.0339,0.22,959.0194,0.131188,-379.95774,-379.949612,-379.948668,-379.990671,28.67,-1562.1177670551,-1571.2373553521,-1580.127902864,-1455.4092340961 -gdb_5587,Cc1c(cco1)OC,3.36573,1.86556,1.2187,1.4675,68.65,-0.1922,0.0243,0.2165,973.6386,0.129865,-383.759698,-383.751646,-383.750701,-383.792686,28.625,-1598.7197395161,-1607.887646006,-1616.777566009,-1492.4071647361 -gdb_5588,Cc1c(nco1)OC,3.48558,1.90291,1.25021,0.3228,64.76,-0.2047,0.0071,0.2118,942.5291,0.118715,-399.827892,-399.820019,-399.819075,-399.860749,27.284,-1492.9079169181,-1501.2989672661,-1509.596518773,-1392.890512426 -gdb_5589,COc1cc[nH]c1N,3.32763,1.88561,1.22067,0.2293,67.96,-0.1776,0.0536,0.2312,964.0583,0.131622,-379.934642,-379.926472,-379.925527,-379.967377,29.679,-1547.623564173,-1556.716797092,-1565.606717095,-1440.79203945 -gdb_5590,COc1c([nH]cn1)N,3.43723,1.92669,1.25254,1.6364,63.98,-0.1888,0.038,0.2268,932.2324,0.120424,-396.001527,-395.993552,-395.992608,-396.034231,28.234,-1440.990332294,-1449.3167492151,-1457.614300722,-1340.516728759 -gdb_5591,COc1ccoc1N,3.3532,1.90248,1.27965,0.7926,64.53,-0.1809,0.0345,0.2154,927.8844,0.118897,-399.803698,-399.795793,-399.794849,-399.836366,28.419,-1477.725964172,-1486.0969342321,-1494.394485739,-1377.5899604791 -gdb_5592,COc1c(ocn1)N,3.57759,1.90439,1.26122,1.1685,60.8,-0.2069,0.0066,0.2135,915.8902,0.107684,-415.87058,-415.862893,-415.861949,-415.902969,27.087,-1371.0908497661,-1378.709436535,-1386.413992037,-1277.157145029 -gdb_5593,COc1cc[nH]c1O,3.3098,1.91377,1.27565,1.0151,63.66,-0.1754,0.0588,0.2342,926.3273,0.11877,-399.811232,-399.803246,-399.802302,-399.843777,29.064,-1482.4536169781,-1490.773758809,-1499.071310316,-1382.240429678 -gdb_5594,COc1c([nH]cn1)O,3.51517,1.92948,1.25555,1.4819,60.28,-0.1761,0.0412,0.2173,910.9478,0.107507,-415.876406,-415.86849,-415.867545,-415.909689,27.776,-1374.7467172,-1382.221604408,-1389.925532401,-1281.374005509 -gdb_5595,c1c[nH]c(c1CO)N,3.47564,1.83231,1.26371,1.7468,67.86,-0.1803,0.0477,0.228,934.8397,0.132729,-379.947449,-379.9397,-379.938756,-379.97931,29.432,-1555.660071936,-1565.017486144,-1573.908033656,-1448.280104347 -gdb_5596,c1coc(c1CO)N,3.56829,1.84857,1.27817,1.5707,64.04,-0.1829,0.033,0.2159,912.3303,0.120148,-399.818967,-399.8115,-399.810556,-399.8506,28.205,-1487.307399093,-1495.953218095,-1504.250769602,-1386.521923585 -gdb_5597,c1nc(c(o1)N)CO,3.55861,1.91375,1.2978,2.3705,60.07,-0.1997,0.0169,0.2167,885.0096,0.108767,-415.880932,-415.873645,-415.872701,-415.912534,26.931,-1377.586822934,-1385.456413303,-1393.160968805,-1283.159268614 -gdb_5598,[NH3+]CC1=C([O-])OC=C1,3.78279,1.87935,1.29366,3.6986,63.4,-0.184,0.042,0.226,902.0948,0.120982,-399.822662,-399.815644,-399.8147,-399.85384,26.812,-1489.626044848,-1498.5536153911,-1506.8511668981,-1388.5550527451 -gdb_5599,[NH3+]CC1=C([O-])OC=N1,3.89813,1.27917,0.96803,0.1621,63.55,-0.2595,-0.0786,0.1809,1151.7201,0.104556,-415.893377,-415.884307,-415.883363,-415.927856,30.608,-1385.396172439,-1392.146914261,-1399.851469763,-1292.7739615121 -gdb_5600,c1c[nH]c(c1CO)O,3.68772,1.86247,1.28241,1.3493,63.37,-0.1795,0.0546,0.2341,903.8309,0.12062,-399.828996,-399.821712,-399.820768,-399.860353,27.951,-1493.6006868541,-1502.361340003,-1510.65889151,-1392.642018862 -gdb_5601,c1[nH]c(c(n1)CO)O,3.67577,1.93324,1.30592,2.1287,59.31,-0.1959,0.0419,0.2379,874.4866,0.109269,-415.888941,-415.881873,-415.880929,-415.920235,26.581,-1382.6125425151,-1390.619557355,-1398.324112857,-1287.991715423 -gdb_5602,CCc1cccn1C,3.22115,1.8267,1.28428,2.0015,78.83,-0.1913,0.0473,0.2386,1001.2727,0.166274,-327.969196,-327.960695,-327.959751,-328.00291,30.888,-1854.2439143521,-1865.7963550421,-1876.465890569,-1728.534408873 -gdb_5603,CCc1cncn1C,3.27473,1.82901,1.29082,3.9891,74.12,-0.211,0.0346,0.2456,980.1498,0.155304,-344.029734,-344.021548,-344.020603,-344.062641,29.449,-1743.62788285,-1754.488808622,-1764.564720635,-1623.789351575 -gdb_5604,CCc1nccn1C,3.22601,1.89716,1.31672,3.6616,74.15,-0.2107,0.0343,0.245,968.6837,0.155135,-344.031514,-344.023281,-344.022336,-344.064576,29.575,-1744.74484887,-1755.576281719,-1765.652193732,-1625.00358149 -gdb_5605,Cn1cccc1CO,3.31348,1.82998,1.19657,3.3125,71.46,-0.1908,0.0507,0.2415,985.5691,0.142315,-363.886164,-363.877657,-363.876713,-363.920573,29.753,-1665.807354215,-1675.578296854,-1685.061840371,-1553.648905591 -gdb_5606,Cn1ccnc1CO,3.41635,1.92005,1.32848,2.6846,67.19,-0.2196,0.0174,0.237,912.7328,0.132303,-379.954128,-379.9464,-379.945456,-379.986314,27.969,-1559.851204547,-1569.221796444,-1578.112343956,-1452.675177383 -gdb_5607,Cn1cncc1CO,3.35871,1.83637,1.20521,5.2977,66.95,-0.2105,0.0368,0.2473,964.2542,0.13133,-379.946094,-379.9379,-379.936956,-379.979736,28.33,-1554.809797241,-1563.887969944,-1572.778517456,-1448.547423181 -gdb_5608,CNc1cccn1C,3.29711,1.90767,1.31552,1.5191,75.57,-0.1855,0.0503,0.2359,962.6239,0.155153,-344.007864,-343.99954,-343.998596,-344.040884,30.283,-1729.90426102,-1740.6785905501,-1750.755130072,-1610.136638262 -gdb_5609,Cn1cccc1OC,3.33917,1.97806,1.26212,1.3971,71.71,-0.1776,0.0607,0.2383,959.0704,0.142476,-363.885041,-363.876753,-363.875809,-363.918384,29.483,-1665.1026616081,-1675.011028718,-1684.494572235,-1552.27528839 -gdb_5610,Cn1cncc1OC,3.37807,1.98937,1.27218,3.4414,67.21,-0.1968,0.0464,0.2432,937.1454,0.131423,-379.944153,-379.936124,-379.93518,-379.9771,28.012,-1553.591802272,-1562.77351396,-1571.664061472,-1446.893309457 -gdb_5611,Cn1ccnc1OC,3.40788,2.03593,1.29534,2.4227,67.33,-0.1974,0.048,0.2454,927.8295,0.13145,-379.953566,-379.945471,-379.944526,-379.986762,28.072,-1559.4985444891,-1568.6388405831,-1577.528760586,-1452.956301415 -gdb_5612,Cc1c[nH]cc1CO,3.14715,1.78002,1.15322,0.3657,70.99,-0.1938,0.058,0.2518,1015.7961,0.14248,-363.895693,-363.887232,-363.886288,-363.92914,30.504,-1671.786887476,-1681.586695529,-1691.070239046,-1559.024775194 -gdb_5613,Cc1cocc1CO,3.17427,1.78119,1.15735,2.3398,66.56,-0.2123,0.0309,0.2432,999.2266,0.130214,-383.763905,-383.755812,-383.754867,-383.796797,28.934,-1601.3596698791,-1610.5018485,-1619.391768503,-1494.986854235 -gdb_5614,CCc1c[nH]cc1C,3.03373,1.78509,1.23151,1.6509,78.25,-0.1952,0.054,0.2491,1032.0686,0.166172,-327.976159,-327.967592,-327.966648,-328.009275,31.728,-1858.613259519,-1870.1242846151,-1880.793820142,-1732.5285036581 -gdb_5615,CCc1c[nH]cc1N,3.1437,1.78748,1.2424,1.7951,74.86,-0.1749,0.0565,0.2314,1004.142,0.155158,-344.019692,-344.011179,-344.010235,-344.052477,31.768,-1737.326437472,-1747.9821678011,-1758.058707323,-1617.4113500991 -gdb_5616,CCc1c[nH]cc1O,3.22324,1.80115,1.25873,1.7779,70.71,-0.1857,0.0514,0.2371,977.1447,0.142585,-363.89788,-363.889565,-363.888621,-363.930582,30.793,-1673.159249659,-1683.050674026,-1692.534217543,-1559.9296431721 -gdb_5617,CCc1cocc1C,3.06529,1.7863,1.23453,1.0165,73.66,-0.2134,0.0281,0.2414,1014.5941,0.153886,-347.844986,-347.836741,-347.835797,-347.877852,30.158,-1788.571959957,-1799.3964902071,-1809.473029729,-1669.0678909791 -gdb_5618,CCc1cocc1N,3.17806,1.78997,1.24755,1.7256,70.38,-0.1933,0.0323,0.2256,985.8758,0.143018,-363.888911,-363.88082,-363.879876,-363.921392,30.036,-1667.5311214381,-1677.5631078211,-1687.046651338,-1554.1628354621 -gdb_5619,Cc1c[nH]cc1NC,3.13039,1.84909,1.18239,1.288,75.64,-0.1693,0.061,0.2304,1024.5055,0.154757,-344.014583,-344.006057,-344.005113,-344.047285,31.566,-1734.120493991,-1744.768066703,-1754.844606225,-1614.153323371 -gdb_5620,CNc1c[nH]cc1N,3.19551,1.85519,1.1917,1.7949,71.67,-0.1724,0.0601,0.2325,995.9565,0.143834,-360.056066,-360.047631,-360.046687,-360.088826,31.217,-1611.547278494,-1621.362774272,-1630.846317789,-1497.993877363 -gdb_5621,CNc1c[nH]cc1O,3.23926,1.86994,1.2705,2.8742,67.36,-0.184,0.0461,0.23,948.6135,0.131997,-379.935599,-379.927678,-379.926734,-379.968181,29.468,-1548.224090286,-1557.473572946,-1566.364120458,-1441.296556686 -gdb_5622,Cc1cocc1NC,3.15527,1.85078,1.18636,1.8544,71.12,-0.188,0.0364,0.2244,1007.8373,0.142623,-363.884164,-363.876046,-363.875102,-363.916573,29.854,-1664.552336215,-1674.567379855,-1684.050923372,-1551.138869591 -gdb_5623,CNc1cocc1N,3.24116,1.87391,1.2021,1.7551,67.63,-0.1879,0.0418,0.2297,974.4859,0.13206,-379.928422,-379.920556,-379.919612,-379.960505,29.358,-1543.720458193,-1553.004453848,-1561.89500136,-1436.479797602 -gdb_5624,Cc1c[nH]cc1OC,3.15138,1.92369,1.21266,2.2277,71.61,-0.1867,0.0561,0.2428,989.7543,0.142317,-363.889676,-363.881315,-363.880371,-363.922436,30.359,-1668.011165823,-1677.873724776,-1687.357268293,-1554.817954858 -gdb_5625,COc1c[nH]cc1N,3.24222,1.9396,1.2254,2.1387,67.97,-0.1718,0.0583,0.23,958.1946,0.131155,-379.932234,-379.923796,-379.922852,-379.965001,30.485,-1546.112522501,-1555.037583008,-1563.92813052,-1439.301078066 -gdb_5626,COc1c[nH]cc1O,3.29768,1.93662,1.22964,2.7542,63.73,-0.1852,0.0555,0.2407,938.0712,0.118765,-399.810616,-399.802493,-399.801549,-399.843085,29.408,-1482.067071434,-1490.3012445321,-1498.598796039,-1381.80619345 -gdb_5627,Cc1cocc1OC,3.17436,1.92857,1.21802,0.9932,67.15,-0.206,0.031,0.2369,972.3897,0.130271,-383.758312,-383.750417,-383.749473,-383.790638,28.555,-1597.850012042,-1607.116437445,-1616.006984957,-1491.122026304 -gdb_5628,COc1cocc1N,3.27012,1.94777,1.23215,1.7571,63.68,-0.192,0.0364,0.2285,940.0161,0.119374,-399.801386,-399.793633,-399.792689,-399.833397,28.489,-1476.275163364,-1484.7415147921,-1493.039066299,-1375.726886258 -gdb_5629,c1c(c(c[nH]1)N)CO,3.23236,1.79168,1.16364,1.1702,67.49,-0.176,0.061,0.237,985.5229,0.13153,-379.938743,-379.930341,-379.929397,-379.972246,30.449,-1550.196978582,-1559.144629413,-1568.035176925,-1443.847380771 -gdb_5630,c1c(c(co1)N)CO,3.26108,1.79582,1.16887,2.7751,63.19,-0.1946,0.0353,0.2299,968.0586,0.119372,-399.807343,-399.799394,-399.79845,-399.84004,28.743,-1480.013234477,-1488.356594141,-1496.654145648,-1379.895428545 -gdb_5631,[NH3+]CC1=COC=C1[O-],3.68385,1.84249,1.282,3.7261,63.33,-0.1968,0.0251,0.222,909.0755,0.121193,-399.815353,-399.808341,-399.807397,-399.846481,26.961,-1485.0395815671,-1493.970917164,-1502.268468671,-1383.937214014 -gdb_5632,c1c(c(c[nH]1)O)CO,3.22748,1.7823,1.17928,3.8301,63.46,-0.1938,0.0436,0.2374,963.363,0.119425,-399.818632,-399.810646,-399.809702,-399.851193,29.339,-1487.097183578,-1495.417325409,-1503.714876916,-1386.894036422 -gdb_5633,c1c(c(co1)O)CO,3.30977,1.79845,1.17377,1.8679,59.24,-0.2065,0.0304,0.2369,947.827,0.106854,-419.684732,-419.677011,-419.676066,-419.717257,27.777,-1415.3446669731,-1422.942545945,-1430.646473938,-1321.8564936261 -gdb_5634,CCn1cccc1C,3.0606,1.91605,1.30655,2.0834,78.55,-0.1907,0.0482,0.2389,990.425,0.166287,-327.972849,-327.964552,-327.963608,-328.005598,30.901,-1856.536204729,-1868.2166572551,-1878.886192782,-1730.221153065 -gdb_5635,CCn1cccc1N,3.16471,1.9348,1.33721,1.6226,74.63,-0.1823,0.0546,0.2368,956.1662,0.155307,-344.018043,-344.009711,-344.008767,-344.051178,30.679,-1736.291675131,-1747.060984589,-1757.137524111,-1616.596215908 -gdb_5636,CCn1cccc1O,3.30133,1.9245,1.33936,1.2249,70.53,-0.1784,0.0616,0.24,936.6269,0.142668,-363.897404,-363.889302,-363.888357,-363.930159,29.998,-1672.860555375,-1682.885639159,-1692.368555167,-1559.664206865 -gdb_5637,CCn1ccnc1C,3.16065,1.91649,1.31994,3.8212,73.85,-0.2099,0.0359,0.2458,967.1907,0.154956,-344.035469,-344.027302,-344.026358,-344.068408,29.636,-1747.226646965,-1758.0994954081,-1768.17603493,-1627.408195978 -gdb_5638,CCn1ccnc1O,3.38015,1.93066,1.35383,2.5439,65.93,-0.1999,0.0505,0.2504,914.726,0.132039,-379.96701,-379.959351,-379.958407,-379.999509,28.137,-1567.934775485,-1577.3486655031,-1586.239213015,-1460.955158638 -gdb_5639,CCn1cncc1C,3.11737,1.91797,1.31391,4.115,73.83,-0.21,0.0355,0.2455,969.0236,0.155161,-344.033343,-344.025221,-344.024276,-344.066095,29.499,-1745.892562831,-1756.793649179,-1766.869561192,-1625.956767661 -gdb_5640,CCn1cncc1O,3.39098,1.92581,1.34733,3.3083,66.16,-0.198,0.0463,0.2443,914.1388,0.131641,-379.956223,-379.948396,-379.947452,-379.988634,28.467,-1561.165835902,-1570.474304408,-1579.36485192,-1454.130998263 -gdb_5641,CCn1cc[nH]c1=O,3.40831,1.89817,1.33369,3.445,66.31,-0.1896,0.0406,0.2302,923.5031,0.131805,-379.984466,-379.976692,-379.975748,-380.017267,28.359,-1578.888572589,-1588.230299072,-1597.120846584,-1472.09846346 -gdb_5642,CCN1C=COC1=N,3.50457,1.90005,1.35708,3.0509,67.36,-0.1882,0.0309,0.2191,914.2726,0.131212,-379.946247,-379.938572,-379.937628,-379.978956,28.13,-1554.9058061181,-1564.3096559921,-1573.200203504,-1448.057966161 -gdb_5643,CCn1ccoc1=O,3.50147,1.89041,1.34233,4.606,62.36,-0.2131,0.0227,0.2358,906.3867,0.119457,-399.855468,-399.848035,-399.847091,-399.888093,26.753,-1510.212105102,-1518.87925941,-1527.176810917,-1410.049118522 -gdb_5644,c1c2c(c[nH]1)C=CC2,5.07212,2.07083,1.48387,1.723,74.63,-0.1874,0.013,0.2005,806.8925,0.122616,-325.569873,-325.563952,-325.563008,-325.599488,24.344,-1604.350377773,-1613.967580707,-1622.265132214,-1502.8106364471 -gdb_5645,c1c2c(co1)C=CC2,5.16811,2.07096,1.49205,1.1442,69.98,-0.2066,-0.0065,0.2001,788.8542,0.110294,-345.436517,-345.430916,-345.429971,-345.465974,22.75,-1532.939226064,-1541.8686791341,-1549.572607127,-1438.0379024491 -gdb_5646,c1c2c(c[nH]1)nc[nH]2,5.42,2.20936,1.56956,3.5581,66.03,-0.182,0.0161,0.1981,739.6805,0.100057,-357.683451,-357.677689,-357.676745,-357.712892,23.123,-1378.413252287,-1386.351868646,-1393.463428143,-1289.519072329 -gdb_5647,c1c2c(c[nH]1)ocn2,5.49493,2.24436,1.5935,2.8579,61.47,-0.2041,-0.002,0.2022,718.6025,0.087943,-377.553237,-377.547906,-377.546962,-377.58242,21.312,-1308.9737338561,-1316.29425385,-1322.812817342,-1226.655220709 -gdb_5648,c1c2c(co1)nc[nH]2,5.53283,2.20975,1.57908,3.4901,61.74,-0.199,-0.0097,0.1893,722.028,0.087572,-377.547085,-377.541632,-377.540687,-377.576374,21.566,-1305.113298488,-1312.357262384,-1318.875198367,-1222.861301295 -gdb_5649,c1c2c(co1)ocn2,5.60819,2.2453,1.60337,1.026,57.28,-0.2225,-0.0272,0.1954,701.1534,0.075427,-397.415251,-397.41023,-397.409286,-397.444275,19.772,-1234.6572154771,-1241.283710517,-1247.209278004,-1158.976492532 -gdb_5650,c1c[nH]c2c1CC=C2,5.04105,2.10001,1.49606,1.4583,75.08,-0.1762,0.0035,0.1797,803.2093,0.122356,-325.56848,-325.562523,-325.561579,-325.598141,24.412,-1603.4762577361,-1613.0708703461,-1621.368421853,-1501.9653818241 -gdb_5651,c1coc2c1CC=C2,5.11034,2.13446,1.51967,1.0087,70.55,-0.1924,-0.0131,0.1794,781.2602,0.109825,-345.434932,-345.429249,-345.428305,-345.464462,22.957,-1531.9446242991,-1540.8226216311,-1548.527177133,-1437.0891088411 -gdb_5652,c1[nH]c2c(n1)CC=C2,5.1442,2.15947,1.53535,3.1059,70.11,-0.1912,-0.007,0.1842,772.7212,0.110963,-341.624969,-341.619236,-341.618292,-341.654507,23.069,-1490.3194422931,-1499.1654366661,-1506.869992168,-1395.1087567411 -gdb_5653,c1nc2c(o1)C=CC2,5.21099,2.19103,1.55728,1.5811,65.75,-0.2088,-0.0251,0.1837,752.0293,0.098338,-361.491674,-361.486168,-361.485223,-361.521115,21.761,-1418.946568633,-1427.0464548051,-1434.157386793,-1330.4125788411 -gdb_5654,c1c[nH]c2c1[nH]cc2,5.25611,2.18107,1.54143,0.0002,70.12,-0.1709,0.0369,0.2078,766.1199,0.111336,-341.631148,-341.625088,-341.624143,-341.660803,24.537,-1494.196820404,-1502.8376193341,-1510.541547327,-1399.059553405 -gdb_5655,c1c[nH]c2c1occ2,5.32847,2.21799,1.5661,2.4236,65.9,-0.1865,0.0173,0.2038,744.2894,0.099139,-361.498103,-361.492469,-361.491524,-361.527511,22.717,-1422.980823994,-1431.0003890141,-1438.111321002,-1334.426126405 -gdb_5656,c1c[nH]c2c1[nH]cn2,5.37227,2.25267,1.58715,1.8271,65.63,-0.1859,0.0229,0.2088,734.6853,0.100279,-357.690778,-357.685074,-357.68413,-357.720199,22.857,-1383.01101073,-1390.986022611,-1398.097582108,-1294.104280592 -gdb_5657,c1c[nH]c2c1ocn2,5.44656,2.28515,1.60976,1.7223,61.5,-0.2026,0.0002,0.2027,714.2851,0.087839,-377.557247,-377.551846,-377.550902,-377.586527,21.32,-1311.490044946,-1318.76663931,-1325.285202802,-1229.232400172 -gdb_5658,c1coc2c1[nH]cn2,5.45898,2.29353,1.615,4.1261,61.38,-0.2027,0.0035,0.2062,712.8901,0.087966,-377.556044,-377.550706,-377.549762,-377.585272,21.141,-1310.735151619,-1318.05127905,-1324.569842542,-1228.444876377 -gdb_5659,c1[nH]c2c(n1)[nH]cn2,5.49151,2.32252,1.63221,0.0004,61,-0.2019,0.009,0.2108,704.448,0.0891,-373.747271,-373.741883,-373.740939,-373.776501,21.25,-1269.856705323,-1277.140829795,-1283.659393287,-1187.207494933 -gdb_5660,c1[nH]c2c(n1)ocn2,5.57876,2.35948,1.65817,2.5917,56.85,-0.2204,-0.0135,0.2069,683.9873,0.076557,-393.611905,-393.606784,-393.60584,-393.641016,19.802,-1197.184260524,-1203.747377155,-1209.672944642,-1121.197940696 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-gdb_5765,c1cnc([nH]1)N2CC2,6.14185,1.54463,1.35986,2.0897,67.95,-0.2103,0.037,0.2473,899.6275,0.121667,-358.850198,-358.843533,-358.842589,-358.882384,24.888,-1482.705875596,-1491.854956816,-1500.152508323,-1382.163246071 -gdb_5766,c1coc(n1)N2CC2,6.15645,1.61157,1.36027,1.5527,64.38,-0.2171,0.0148,0.2319,876.2161,0.109217,-378.719135,-378.712723,-378.711779,-378.750291,23.619,-1412.733602024,-1421.152890277,-1428.857445779,-1318.282202362 -gdb_5767,C1NC1C1=CC=CN1,5.96203,1.39996,1.22521,3.2071,72.6,-0.1915,0.0423,0.2338,981.4739,0.133388,-342.789384,-342.782445,-342.781501,-342.821102,26.365,-1593.148714614,-1603.015038621,-1611.905586133,-1485.93503691 -gdb_5768,C1NC1C1=CC=CO1,6.10144,1.45864,1.2846,1.7547,69.13,-0.2108,0.0152,0.226,939.1387,0.120961,-362.659004,-362.652391,-362.651447,-362.690291,24.881,-1523.605029689,-1532.7873688861,-1541.084920393,-1422.858459739 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-gdb_5773,C1OC1C1=CC=CN1,6.14253,1.398,1.23048,2.9397,69.06,-0.2004,0.0306,0.231,960.939,0.120579,-362.671149,-362.664319,-362.663375,-362.702821,25.555,-1531.2261264941,-1540.272296238,-1548.569847745,-1430.721147509 -gdb_5774,C1OC1C1=CC=CO1,6.20685,1.47182,1.29008,1.9942,65.28,-0.2222,0.0016,0.2238,916.6158,0.108252,-382.54089,-382.534407,-382.533462,-382.572035,24.036,-1461.758370158,-1470.1337327811,-1477.837660774,-1367.6602580631 -gdb_5775,C1OC1C1=CN=CN1,6.32267,1.40868,1.24316,4.4703,64.33,-0.2204,0.0187,0.2391,934.8601,0.109371,-378.729081,-378.722486,-378.721542,-378.760537,24.099,-1418.9748065381,-1427.2792606441,-1434.983816146,-1324.7116595761 -gdb_5776,C1OC1C1=CN=CO1,6.48308,1.46554,1.29687,1.952,60.77,-0.2448,-0.0138,0.231,894.6878,0.096989,-398.600314,-398.594014,-398.59307,-398.631367,22.715,-1350.4432936301,-1358.0443101471,-1365.155869644,-1262.664824674 -gdb_5777,C1OC1C1=NC=CN1,6.20861,1.5013,1.31023,2.4599,64.09,-0.2205,0.0176,0.2381,901.4091,0.109561,-378.735095,-378.728637,-378.727693,-378.766074,24,-1422.748645664,-1431.139068503,-1438.843624005,-1328.1861769091 -gdb_5778,C1OC1C1=NC=CO1,6.42446,1.47629,1.30009,2.2256,60.68,-0.2447,-0.0136,0.2311,897.0049,0.096753,-398.600315,-398.593953,-398.593009,-398.631705,22.845,-1350.4439211391,-1358.006032098,-1365.117591595,-1262.8769227161 -gdb_5779,c1c[nH]cc1C2CC2,5.8584,1.35679,1.20711,1.6766,74.94,-0.1932,0.0459,0.2392,1014.5104,0.144536,-326.747922,-326.740796,-326.739852,-326.78034,27.469,-1715.7351078001,-1726.3732678771,-1735.856811394,-1602.5833124291 -gdb_5780,c1c(nc[nH]1)C2CC2,6.01902,1.39078,1.24084,3.2198,70.88,-0.2071,0.0326,0.2397,979.8597,0.133192,-342.809847,-342.802954,-342.80201,-342.842138,26.067,-1605.989431281,-1615.8846207021,-1624.775168214,-1499.135316234 -gdb_5781,c1cocc1C2CC2,5.83824,1.38532,1.20201,0.8292,70.05,-0.2178,0.0232,0.241,993.8162,0.132204,-346.615959,-346.609148,-346.608204,-346.647718,25.875,-1645.198076128,-1655.1453487961,-1664.035896308,-1538.3703164591 -gdb_5782,c1c(nco1)C2CC2,6.02861,1.41429,1.24091,1.3152,66.14,-0.2336,0.0064,0.24,959.1107,0.120811,-362.678772,-362.672133,-362.671189,-362.710577,24.635,-1536.009627601,-1545.175651564,-1553.473203071,-1435.5881073131 -gdb_5783,c1c[nH]cc1N2CC2,5.87243,1.49256,1.25614,2.1751,71.75,-0.183,0.05,0.2331,951.7924,0.13269,-342.781207,-342.774261,-342.773317,-342.812699,26.648,-1588.017573521,-1597.8795049651,-1606.770052477,-1480.662078783 -gdb_5784,c1c(nc[nH]1)N2CC2,6.1729,1.51752,1.34522,2.8809,67.92,-0.2137,0.0322,0.2459,905.4772,0.121605,-358.84623,-358.839611,-358.838667,-358.877701,24.964,-1480.215919884,-1489.393866518,-1497.691418025,-1379.224621424 -gdb_5785,c1cocc1N2CC2,6.00272,1.48876,1.26008,1.4343,67.46,-0.2028,0.0236,0.2264,934.6942,0.120372,-362.648926,-362.64232,-362.641376,-362.68011,25.02,-1517.280993987,-1526.467725747,-1534.765277254,-1416.46979061 -gdb_5786,c1c(nco1)N2CC2,6.30481,1.51368,1.34836,0.2887,63.61,-0.2357,0.0029,0.2386,888.5019,0.109112,-378.714238,-378.707859,-378.706915,-378.745486,23.598,-1409.6606904511,-1418.100686501,-1425.805242003,-1315.267021617 -gdb_5787,C1NC1C1=CNC=C1,5.96198,1.38396,1.2135,0.7409,71.5,-0.1963,0.0498,0.2461,986.7475,0.133549,-342.789536,-342.782648,-342.781704,-342.821022,26.362,-1593.244095982,-1603.142422948,-1612.03297046,-1485.8848361901 -gdb_5788,C1NC1C1=CNC=N1,6.1359,1.41996,1.24955,1.9865,67.36,-0.2115,0.0349,0.2465,951.3631,0.122238,-358.851278,-358.844632,-358.843688,-358.882568,24.96,-1483.383585316,-1492.544589207,-1500.842140714,-1382.278707727 -gdb_5789,C1NC1C1=COC=C1,6.06541,1.38793,1.21861,2.103,66.99,-0.2156,0.0225,0.2381,967.7657,0.12109,-362.656657,-362.65005,-362.649106,-362.687948,24.862,-1522.132266066,-1531.3183703171,-1539.615921824,-1421.388206152 -gdb_5790,C1NC1C1=COC=N1,6.24431,1.42218,1.25356,0.9236,62.89,-0.2333,0.0055,0.2387,933.4275,0.109708,-378.719602,-378.713176,-378.712232,-378.7508,23.61,-1413.026648727,-1421.437151854,-1429.141707356,-1318.601604443 -gdb_5791,C1OC1C1=CNC=C1,6.09735,1.3934,1.22188,2.396,67.71,-0.2051,0.0396,0.2447,962.9126,0.120759,-362.671851,-362.66508,-362.664136,-362.703224,25.54,-1531.6666378121,-1540.749830587,-1549.047382094,-1430.974033636 -gdb_5792,C1OC1C1=CNC=N1,6.27202,1.42995,1.25676,3.3206,63.56,-0.2212,0.0257,0.2469,928.3096,0.109411,-378.732762,-378.726225,-378.72528,-378.763967,24.154,-1421.284667167,-1429.6255167951,-1437.329444788,-1326.8640154461 -gdb_5793,C1OC1C1=COC=C1,6.20393,1.39734,1.22733,1.9337,63.22,-0.2248,0.0129,0.2377,944.0822,0.108259,-382.538018,-382.531514,-382.530569,-382.569229,24.075,-1459.9561643101,-1468.3183492441,-1476.022277237,-1365.899467809 -gdb_5794,C1OC1C1=COC=N1,6.38683,1.43119,1.26078,1.1261,59.14,-0.2439,-0.0038,0.2401,910.75,0.09688,-398.600091,-398.593774,-398.59283,-398.631176,22.817,-1350.3033591231,-1357.893707987,-1365.005267484,-1262.5449704551 -gdb_5795,c1ccn(c1)C2CC2,5.89961,1.44587,1.2805,2.0297,75.05,-0.201,0.0444,0.2455,972.0397,0.144278,-326.740004,-326.733072,-326.732128,-326.771854,26.888,-1710.766491538,-1721.526388361,-1731.009931878,-1597.2582710551 -gdb_5796,c1cn(cn1)C2CC2,6.0691,1.45408,1.2947,4.015,70.21,-0.2193,0.0296,0.249,947.0728,0.133074,-342.79899,-342.792204,-342.79126,-342.831949,25.456,-1599.176566068,-1609.1388989521,-1618.029446464,-1492.741627033 -gdb_5797,CC(=O)CC(C)(C)C,3.2904,1.27217,1.16817,2.4565,78.49,-0.2408,-0.0111,0.2297,1183.5107,0.196122,-350.243116,-350.232693,-350.231749,-350.279646,37.846,-2037.716878299,-2050.728904923,-2063.177428465,-1893.770078753 -gdb_5798,CC(=O)CC(C)(C)O,3.47362,1.30754,1.21003,3.4214,71.49,-0.2512,-0.0248,0.2264,1120.2913,0.173263,-386.177263,-386.167492,-386.166547,-386.211551,35.968,-1860.060295273,-1871.703724768,-1882.965628791,-1727.821558649 -gdb_5799,CC(=O)NC(C)(C)C,3.29054,1.35765,1.23083,3.3972,75.78,-0.2369,0.0367,0.2737,1127.2944,0.185658,-366.315355,-366.305021,-366.304077,-366.351217,37.342,-1934.443329606,-1946.622024278,-1958.477551815,-1796.454728015 -gdb_5800,CC(=O)OC(C)(C)C,3.27751,1.43538,1.29622,1.8529,71.84,-0.2588,0.0199,0.2787,1077.2402,0.173001,-386.197685,-386.187637,-386.186693,-386.232446,36.077,-1872.875284071,-1884.344893573,-1895.607425105,-1740.933359204 -gdb_5801,CC(C)(C)CC(=O)N,3.34071,1.30239,1.19174,3.3959,75,-0.2433,0.0309,0.2743,1136.3092,0.186012,-366.314543,-366.304315,-366.303371,-366.350085,37.496,-1933.9337922981,-1946.179002924,-1958.034530461,-1795.7443878271 -gdb_5802,CC(C)(C)NC(=O)N,3.349,1.38152,1.25138,3.3992,71.92,-0.2426,0.0578,0.3004,1086.0078,0.175617,-382.376735,-382.367034,-382.36609,-382.410296,36.65,-1824.355660682,-1836.042388298,-1847.30491983,-1691.3005348491 -gdb_5803,CC(C)(C)OC(=O)N,3.34829,1.45929,1.31666,2.2749,68.15,-0.2589,0.0586,0.3175,1037.7624,0.16287,-402.262218,-402.252629,-402.251685,-402.295812,35.611,-1764.7661510241,-1775.634606904,-1786.304142431,-1638.469297121 -gdb_5804,CC(C)([NH3+])CC([O-])=O,3.39057,1.32682,1.21805,14.4177,74.01,-0.17,-0.0231,0.1469,1072.7177,0.163277,-402.176006,-402.166633,-402.165689,-402.209717,34.845,-1710.667345116,-1721.6713429401,-1732.340878467,-1584.443909766 -gdb_5805,CC(C)(CC(=O)N)O,3.50839,1.3516,1.24833,4.7178,68.08,-0.2473,0.0182,0.2655,1066.606,0.163285,-402.250478,-402.24094,-402.239996,-402.284466,35.41,-1757.3991953641,-1768.299654203,-1778.96918973,-1631.349580007 -gdb_5806,CC(C)CC(C)(C)C,2.90752,1.20444,1.08293,0.0861,88.38,-0.2949,0.0729,0.3679,1311.6252,0.243923,-315.490854,-315.479996,-315.479051,-315.525805,41.242,-2329.165315876,-2345.4592145701,-2360.279094623,-2157.741779747 -gdb_5807,CC(C)CC(C)(C)O,3.0718,1.22601,1.1181,1.5429,81.74,-0.2603,0.0631,0.3234,1251.6418,0.220088,-351.422914,-351.412226,-351.411282,-351.457936,40.239,-2150.199121567,-2164.821963794,-2178.456479346,-1991.9350766771 -gdb_5808,CC(C)OC(C)(C)C,2.91494,1.35131,1.1949,1.0465,82.04,-0.2397,0.0738,0.3135,1201.3106,0.21929,-351.420082,-351.409289,-351.408345,-351.45529,40.227,-2148.422016079,-2162.978969861,-2176.613485413,-1990.274687863 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-gdb_5813,CC(C)(C(C)(C)O)O,2.41059,1.75904,1.72898,0,73.74,-0.2567,0.0675,0.3242,976.1461,0.195513,-387.35237,-387.341734,-387.34079,-387.386325,40.467,-1969.5988938221,-1982.47663352,-1994.9251570621,-1823.780234929 -gdb_5814,CC1(CC(C1)(C)C)C,3.18477,1.53276,1.28432,0,85.11,-0.2712,0.0731,0.3443,1112.9368,0.221287,-314.281534,-314.271787,-314.270842,-314.317095,37.68,-2198.1577519101,-2213.3717076151,-2227.005595658,-2040.487958043 -gdb_5815,CC1(CC(O1)(C)C)C,3.26231,1.66044,1.36767,1.4541,78.12,-0.2372,0.0763,0.3135,1038.8885,0.197218,-350.218079,-350.208585,-350.207641,-350.251252,36.458,-2022.005935466,-2035.6009179511,-2048.049441493,-1875.9525882071 -gdb_5816,CC1(CC(C1)(C)O)C,3.34829,1.55499,1.31467,1.321,78.32,-0.2511,0.0706,0.3218,1059.121,0.197859,-350.210567,-350.201259,-350.200315,-350.243425,36.524,-2017.2920878581,-2031.0037870171,-2043.452310559,-1871.0410752641 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-gdb_5821,CC(C#N)C(C)(C)O,2.74125,1.70208,1.35324,4.9798,71.28,-0.2815,0.0338,0.3152,1002.4017,0.162597,-365.088522,-365.078831,-365.077887,-365.122357,35.64,-1792.446200523,-1803.251277994,-1813.920813521,-1666.556599961 -gdb_5822,CC(C)(C)C(N)C#N,2.69629,1.6695,1.3627,2.7515,74.85,-0.2673,0.0284,0.2958,1018.1268,0.175526,-345.2051,-345.195313,-345.194369,-345.238758,36.322,-1853.3290062301,-1864.9623955811,-1876.224927113,-1720.5907724421 -gdb_5823,CC(C)(C)C(O)C#C,2.72263,1.66166,1.36137,1.3056,76.24,-0.2622,0.0313,0.2935,1022.8977,0.172966,-348.976539,-348.966519,-348.965575,-349.01022,37.652,-1870.7800315201,-1882.2678387831,-1893.530370315,-1738.4164206051 -gdb_5824,CC(C)(C)C(O)C#N,2.71901,1.684,1.37604,3.2494,71.1,-0.2954,0.012,0.3074,996.4193,0.162638,-365.083557,-365.073895,-365.072951,-365.117109,35.599,-1789.330618338,-1800.1538935701,-1810.823429097,-1663.2634327291 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-gdb_5989,CCCC(C)(C)CC,3.67654,0.97154,0.94726,0.0047,88.78,-0.2934,0.0757,0.3692,1450.1416,0.244181,-315.490873,-315.479782,-315.478838,-315.526768,40.882,-2329.1772385471,-2345.3249276441,-2360.145435206,-2158.346070914 -gdb_5990,CCCC(C)(C)CO,3.82944,0.98058,0.96087,1.299,81.61,-0.2633,0.0717,0.335,1382.0187,0.220618,-351.415036,-351.40412,-351.403175,-351.450514,39.693,-2145.255605665,-2159.73537584,-2173.369263883,-1987.2777048791 -gdb_5991,CCCC(C)(C)OC,3.02459,1.16095,1.06424,1.0832,82.08,-0.2454,0.0794,0.3247,1310.89,0.220146,-351.410877,-351.400007,-351.399063,-351.44654,39.382,-2142.6457957341,-2157.1544313231,-2170.788946875,-1984.7839841131 -gdb_5992,CCCC(C)(O)CC,3.95255,0.99043,0.96209,1.2506,81.79,-0.2591,0.0642,0.3233,1396.2616,0.220642,-351.422873,-351.4121,-351.411156,-351.458097,39.676,-2150.173393698,-2164.7428976601,-2178.377413212,-1992.0361056261 -gdb_5993,CCCC(C)(O)CO,4.13069,1.00193,0.97778,2.2086,74.65,-0.2537,0.062,0.3157,1328.5921,0.197556,-387.347737,-387.337304,-387.33636,-387.382666,38.13,-1966.6916446251,-1979.6967686501,-1992.145292192,-1821.484179498 -gdb_5994,CCC(C)(C)OCC,2.54882,1.35869,1.13961,0.981,82.11,-0.244,0.0802,0.3242,1246.2738,0.220099,-351.416092,-351.405285,-351.404341,-351.451706,39.444,-2145.918255169,-2160.466423825,-2174.100939377,-1988.025695607 -gdb_5995,CCOC(C)(C)CO,3.75961,1.08948,1.05453,0.3949,75.11,-0.2452,0.0718,0.317,1266.2067,0.196566,-387.33825,-387.327567,-387.326623,-387.37373,38.259,-1960.7384667421,-1973.586713517,-1986.035237059,-1815.876759074 -gdb_5996,CC(C)(CCO)OC,3.06769,1.15761,1.06297,2.0566,74.5,-0.2467,0.0756,0.3223,1252.1016,0.196928,-387.331269,-387.320674,-387.31973,-387.366629,38.078,-1956.3578264131,-1969.26129398,-1981.709817522,-1811.4208176651 -gdb_5997,CC(C)(CO)COC,4.05624,1.0457,1.03285,2.2681,75.25,-0.2512,0.0705,0.3217,1274.8642,0.196915,-387.330149,-387.319507,-387.318563,-387.365325,37.833,-1955.6550163331,-1968.528990977,-1980.977514519,-1810.6025459291 -gdb_5998,CC(C)(COC)OC,3.95671,1.09255,1.07257,0.1254,75.61,-0.2472,0.0813,0.3285,1260.786,0.196307,-387.32571,-387.315016,-387.314071,-387.361291,37.644,-1952.8695038821,-1965.7108480581,-1978.158744091,-1808.071174623 -gdb_5999,COCC(C)(O)CO,3.42791,1.17584,1.09941,1.9559,68,-0.2553,0.0636,0.3188,1190.0037,0.173739,-423.261971,-423.251781,-423.250837,-423.296735,36.365,-1776.5394748821,-1787.919350597,-1799.181882129,-1644.3434088701 -gdb_6000,CC(=O)C(C)(C)C#C,2.71625,1.74103,1.41918,2.8755,73.65,-0.2427,-0.0144,0.2283,982.0518,0.149076,-347.79319,-347.783411,-347.782467,-347.827556,35.417,-1756.069503793,-1765.931435237,-1776.007974759,-1637.506698315 -gdb_6001,CC(=O)C(C)(C)C#N,2.72969,1.76164,1.43216,5.7915,68.46,-0.2635,-0.0324,0.2311,956.7517,0.138816,-363.901158,-363.891724,-363.890779,-363.935253,33.366,-1675.2162241611,-1684.405465957,-1693.888381965,-1562.860737711 -gdb_6002,CC(=O)C(C)(O)C#C,2.46476,1.75394,1.63197,2.6775,67.08,-0.2452,-0.026,0.2192,924.0109,0.125155,-383.722836,-383.713194,-383.71225,-383.757008,34.343,-1575.588502758,-1583.758669938,-1592.64921745,-1470.018898634 -gdb_6003,CC(=O)C(C)(O)C#N,2.67004,1.76365,1.52345,4.119,61.84,-0.2625,-0.0415,0.221,911.9746,0.114811,-399.825859,-399.816594,-399.815649,-399.860374,32.256,-1491.632191121,-1499.149748941,-1507.446672939,-1392.655196551 -gdb_6004,CC(C)(C#C)C(=O)N,2.68265,1.86094,1.44064,2.9388,70.37,-0.2418,0.0311,0.273,938.8243,0.139215,-363.872955,-363.863498,-363.862554,-363.906883,34.741,-1657.5185878341,-1666.6933969231,-1676.17694044,-1545.0583073811 -gdb_6005,CC(C)(C#N)C(=O)N,2.66293,1.90215,1.4616,0.666,65.23,-0.265,0.013,0.278,912.1952,0.128971,-379.980747,-379.971656,-379.970711,-380.014411,32.649,-1576.5548666181,-1585.070163748,-1593.960083751,-1470.306297756 -gdb_6006,CC([NH3+])(C#C)C([O-])=O,2.71898,1.80287,1.51907,4.9407,62.84,-0.2547,0.0116,0.2664,898.8324,0.116895,-399.796268,-399.787654,-399.786709,-399.829214,31.582,-1473.0635723021,-1480.9896384811,-1489.286562479,-1373.1020161111 -gdb_6007,CC(N)(C#N)C(N)=O,2.67884,1.91876,1.48531,2.0231,61.81,-0.26,0.0023,0.2622,887.9612,0.118061,-396.023096,-396.014168,-396.013224,-396.056385,32.139,-1454.525073915,-1462.253474759,-1470.551026266,-1354.418563145 -gdb_6008,CC(O)(C#C)C(N)=O,2.5849,1.72844,1.66178,3.1656,63.37,-0.2437,0.0103,0.254,895.5696,0.11538,-399.796851,-399.787613,-399.786669,-399.830389,33.594,-1473.4294100491,-1480.963910612,-1489.261462119,-1373.8393391861 -gdb_6009,CC(O)(C#N)C(N)=N,2.60175,1.91301,1.542,3.4327,62.81,-0.2704,-0.0137,0.2567,886.419,0.117562,-395.993968,-395.985238,-395.984294,-396.02686,32.018,-1436.246991763,-1444.099639389,-1452.397190896,-1335.89135992 -gdb_6010,CC(O)(C#N)C(N)=O,2.70861,1.81682,1.55233,5.1318,58.21,-0.2618,-0.0014,0.2604,875.8814,0.105176,-415.900949,-415.892159,-415.891215,-415.934147,31.408,-1390.1476705871,-1397.074114929,-1404.778670431,-1296.721620631 -gdb_6011,CC(=O)C(C)(C)C=O,2.41762,1.85253,1.51698,1.3789,68.7,-0.2495,-0.0551,0.1944,951.5906,0.149226,-384.977332,-384.967579,-384.966635,-385.012015,34.165,-1734.944413308,-1744.822032477,-1754.898571999,-1616.324504511 -gdb_6012,CC(=O)C(C)(O)C=O,2.44281,1.95265,1.54437,1.4714,61.87,-0.2571,-0.0599,0.1971,901.4576,0.125996,-420.910305,-420.901208,-420.900264,-420.943793,32.334,-1556.5511347161,-1565.062666792,-1573.953214304,-1450.2962907641 -gdb_6013,CC(C)(C=O)C(=O)N,2.70875,1.6201,1.55048,3.4716,64.93,-0.2449,-0.0291,0.2158,941.7793,0.139197,-401.049564,-401.04005,-401.039106,-401.083991,33.672,-1631.666472052,-1640.804885619,-1650.288429136,-1519.2632949181 -gdb_6014,CC(O)(C=O)C(N)=O,2.9233,1.75379,1.45215,4.5806,57.94,-0.2484,-0.0345,0.2139,899.7156,0.115287,-436.974764,-436.965524,-436.96458,-437.008772,32.408,-1448.3955660031,-1455.928184039,-1464.225735546,-1348.8444006981 -gdb_6015,CC(C)C(C)(C)C#C,2.52485,1.67379,1.36004,0.5638,83.51,-0.2573,0.0612,0.3185,1069.2119,0.1967,-313.049159,-313.038888,-313.037943,-313.083162,38.911,-2052.682967949,-2065.79100345,-2078.238899483,-1907.4064768321 -gdb_6016,CC(C)C(C)(C)C#N,2.52563,1.70063,1.37297,3.9474,78.12,-0.3089,0.0436,0.3525,1042.4395,0.186539,-329.159039,-329.149098,-329.148154,-329.192994,36.795,-1973.0294855251,-1985.4554187431,-1997.31094628,-1834.1002479431 -gdb_6017,CC(C)C(C)(N)C#N,2.56352,1.73126,1.38266,4.4962,74.64,-0.2584,0.031,0.2893,1016.8878,0.175299,-345.202239,-345.192368,-345.191424,-345.236034,36.526,-1851.5337029811,-1863.114381576,-1874.376913108,-1718.8814379261 -gdb_6018,CC(C)C(C)(O)C#C,2.63218,1.72298,1.37302,1.1489,76.45,-0.2622,0.0366,0.2988,1022.1972,0.173054,-348.977724,-348.967724,-348.96678,-349.011409,37.659,-1871.5236296851,-1883.023987128,-1894.28651866,-1739.1625288061 -gdb_6019,CC(C)C(C)(O)C#N,2.62789,1.74701,1.38523,3.2651,71.27,-0.2952,0.0185,0.3137,996.9972,0.16265,-365.08555,-365.075862,-365.074918,-365.119136,35.656,-1790.5812437751,-1801.388203773,-1812.0577393,-1664.5353934721 -gdb_6020,CC(N)C(C)(N)C#N,2.60329,1.71864,1.40448,5.7723,71.35,-0.2421,0.0408,0.2828,993.6639,0.164372,-361.244767,-361.234931,-361.233987,-361.278481,36.247,-1729.616234389,-1740.3296955461,-1750.999231073,-1603.290515072 -gdb_6021,CC(O)C(C)(C)C#C,2.57553,1.70831,1.37788,1.2628,76.43,-0.251,0.0517,0.3027,1019.2065,0.173101,-348.97823,-348.968169,-348.967225,-349.011986,37.768,-1871.841149239,-1883.303228633,-1894.565760165,-1739.524601499 -gdb_6022,CC(O)C(C)(C)C#N,2.57455,1.73447,1.39231,3.5154,71.21,-0.2817,0.0341,0.3158,992.7853,0.162845,-365.087401,-365.077668,-365.076724,-365.12103,35.691,-1791.7427629341,-1802.521485027,-1813.191020554,-1665.723895518 -gdb_6023,CC(O)C(C)(N)C#N,2.65475,1.77178,1.40087,2.445,68.04,-0.273,0.0232,0.2962,964.0427,0.15249,-381.135943,-381.126624,-381.12568,-381.1691,34.641,-1673.5991334681,-1683.748464034,-1693.825003556,-1553.661455771 -gdb_6024,CC(O)C(C)(O)C#C,2.67913,1.74236,1.40404,2.4843,69.49,-0.2623,0.0346,0.2969,974.3105,0.149077,-384.902454,-384.892504,-384.89156,-384.936207,36.669,-1687.957794406,-1697.711794302,-1707.788333824,-1568.754302239 -gdb_6025,CC(O)C(C)(O)C#N,2.71731,1.81097,1.41341,4.7354,64.24,-0.285,0.0178,0.3028,941.0401,0.139114,-401.013005,-401.003652,-401.002708,-401.046243,34.24,-1608.7253705211,-1617.964813037,-1627.448356554,-1495.576085186 -gdb_6026,CC(C)(C#N)N(C)C,2.62819,1.7629,1.44076,4.0795,75.29,-0.225,0.0372,0.2622,997.0512,0.174826,-345.185472,-345.175754,-345.17481,-345.219052,35.81,-1841.012259578,-1852.68894705,-1863.951478582,-1708.225080088 -gdb_6027,CC(C)C(C)(C)C=O,2.2857,1.7872,1.43663,2.4116,77.93,-0.2463,-0.0184,0.2279,1043.9711,0.196897,-350.228065,-350.217939,-350.216995,-350.262139,37.531,-2028.2722403401,-2041.4706371371,-2053.919160679,-1882.78427869 -gdb_6028,CC(C)C(C)(O)C=O,2.43207,1.75664,1.46262,2.8121,70.85,-0.2498,-0.0249,0.2249,1001.2866,0.172595,-386.157331,-386.147143,-386.146198,-386.191962,36.744,-1847.5527858851,-1858.9345441271,-1870.19644815,-1715.529284848 -gdb_6029,CC(O)C(C)(C)C=O,2.34909,1.85562,1.44865,1.538,71.14,-0.2481,-0.0203,0.2278,991.2024,0.173134,-386.156859,-386.146842,-386.145898,-386.190879,36.491,-1847.2566016371,-1858.745663918,-1870.00819545,-1714.849692601 -gdb_6030,CC(O)C(C)(O)C=O,2.56019,1.8085,1.46728,2.6798,63.82,-0.251,-0.0284,0.2227,948.0715,0.149291,-422.087375,-422.077542,-422.076598,-422.122064,35.218,-1667.3215334321,-1677.148324372,-1687.224863894,-1548.4493660171 -gdb_6031,CC(=O)C(C)(C)CO,3.0346,1.49287,1.29966,1.3187,70.85,-0.2387,-0.0093,0.2294,1049.0178,0.173218,-386.1625,-386.15226,-386.151316,-386.197251,36.663,-1850.7963799061,-1862.14550768,-1873.408039212,-1718.848179949 -gdb_6032,CC(=O)C(C)(O)CO,3.05036,1.50556,1.38164,2.3844,64.09,-0.2397,-0.0124,0.2274,996.73,0.149752,-422.09479,-422.084963,-422.084019,-422.129519,35.16,-1671.9745126671,-1681.805068661,-1691.881608183,-1553.127445612 -gdb_6033,CC(C)(C[NH3+])C([O-])=O,3.00652,1.54712,1.3298,14.2106,72.13,-0.1701,-0.0281,0.142,1008.8246,0.16372,-402.168382,-402.158804,-402.157859,-402.202386,34.791,-1705.8832165001,-1716.7585749791,-1727.427482997,-1579.843641287 -gdb_6034,CC(C)(CO)C(=O)N,3.06876,1.52886,1.32102,2.0521,67.2,-0.241,0.0355,0.2765,1012.1446,0.162554,-402.235099,-402.224737,-402.223793,-402.270679,36.522,-1747.7487344531,-1758.132125876,-1768.801661403,-1622.698113424 -gdb_6035,CC(N)(C[NH3+])C([O-])=O,2.94474,1.52256,1.42284,4.9284,63.41,-0.2443,0.0234,0.2677,981.2842,0.154385,-418.290159,-418.281242,-418.280298,-418.323271,33.166,-1633.6952086491,-1644.0961703241,-1654.172709846,-1513.473269375 -gdb_6036,CC([NH3+])(CO)C([O-])=O,2.95841,1.52753,1.42391,4.4328,59.82,-0.2511,0.0141,0.2652,959.8065,0.141505,-438.168801,-438.159972,-438.159028,-438.201917,32.523,-1569.812909922,-1579.380539645,-1588.8640831621,-1456.331044817 -gdb_6037,CC(O)(C[NH3+])C([O-])=O,2.40616,1.81134,1.64952,3.7704,59.71,-0.2495,0.0154,0.2648,912.5844,0.141752,-438.175773,-438.167042,-438.166097,-438.209024,32.069,-1574.1879026701,-1583.8170282751,-1593.299944283,-1460.79075128 -gdb_6038,CC(O)(CO)C(N)=O,3.07903,1.53458,1.42002,2.9983,60.41,-0.2389,0.0341,0.273,958.4544,0.139951,-438.170758,-438.161302,-438.160358,-438.2046,34.469,-1571.0409450351,-1580.215126615,-1589.698670132,-1458.0146514641 -gdb_6039,CCC(C)(C)C(=O)C,2.95038,1.46055,1.27193,2.5002,77.94,-0.2361,-0.0076,0.2284,1112.0773,0.196663,-350.237857,-350.227416,-350.226472,-350.273198,37.888,-2034.4168084681,-2047.4175399301,-2059.866063472,-1889.723900721 -gdb_6040,CCC(C)(C)C(=O)N,2.85357,1.47891,1.34887,3.3182,74.52,-0.2376,0.0373,0.2749,1069.3029,0.186481,-366.310682,-366.300388,-366.299444,-366.345932,37.44,-1931.5109800491,-1943.7147750811,-1955.570302618,-1793.1383429501 -gdb_6041,CCC(C)([NH3+])C([O-])=O,3.00456,1.51562,1.34425,5.0249,66.84,-0.2458,0.0246,0.2704,1022.325,0.164367,-402.244102,-402.23479,-402.233846,-402.277911,34.202,-1753.3981979801,-1764.4404738531,-1775.11000938,-1627.2362585121 -gdb_6042,CCC(C)(O)C(C)=O,2.90848,1.47363,1.36728,2.5521,71.23,-0.2385,-0.0092,0.2292,1056.657,0.172746,-386.169842,-386.159582,-386.158638,-386.205046,36.851,-1855.4035509841,-1866.740128578,-1878.00266011,-1723.739612604 -gdb_6043,CCC(C)(O)C(N)=O,3.03093,1.51046,1.3526,2.5699,67.41,-0.233,0.033,0.2659,1023.8937,0.16332,-402.245033,-402.235337,-402.234393,-402.27898,35.815,-1753.9824088591,-1764.783721276,-1775.453256803,-1627.907065633 -gdb_6044,C[NH2+]C(C)(C)C([O-])=O,2.92606,1.62797,1.37016,4.8998,67.25,-0.2448,0.0226,0.2674,998.4762,0.164343,-402.23442,-402.225231,-402.224286,-402.267817,33.833,-1747.3226558421,-1758.4421153221,-1769.11102334,-1620.9021826661 -gdb_6045,CC(=O)C(C)(C)OC,2.83529,1.64298,1.36625,2.5769,71.36,-0.2399,-0.0103,0.2295,1025.8172,0.172441,-386.157992,-386.14776,-386.146815,-386.193342,36.402,-1847.967569334,-1859.32171718,-1870.583621203,-1716.395247268 -gdb_6046,CC(C)(C(=O)N)OC,2.97072,1.64607,1.38731,3.2067,67.77,-0.2392,0.0388,0.2779,992.9727,0.162527,-402.233631,-402.223648,-402.222704,-402.268516,35.81,-1746.8275512411,-1757.4487685751,-1768.118304102,-1621.3408114571 -gdb_6047,CC(C)C(C)(C)CO,2.82586,1.42669,1.23187,1.3802,80.83,-0.263,0.0717,0.3347,1149.1694,0.220661,-351.410831,-351.400022,-351.399078,-351.445992,40.181,-2142.61693032,-2157.1638439581,-2170.79835951,-1984.440109181 -gdb_6048,CC(C)C(C)(O)CO,2.97322,1.4869,1.2598,2.2245,73.89,-0.2537,0.0614,0.3151,1093.3459,0.197484,-387.345222,-387.334883,-387.333939,-387.379578,38.628,-1965.11345949,-1978.1775693611,-1990.626092903,-1819.546431706 -gdb_6049,CC(O)C(C)(C)CO,2.90514,1.45281,1.25767,2.6431,74.09,-0.2606,0.0669,0.3275,1093.7683,0.196959,-387.339337,-387.328759,-387.327815,-387.373875,39.044,-1961.4205690251,-1974.334704245,-1986.783227787,-1815.967747879 -gdb_6050,CC(O)C(C)(O)CO,3.00682,1.50926,1.2802,2.0802,66.58,-0.2581,0.0519,0.3101,1041.9134,0.174365,-423.275933,-423.26616,-423.265216,-423.309551,36.952,-1785.3007555401,-1796.942302508,-1808.20483404,-1652.385564214 -gdb_6051,CCC(C)(C)C(C)C,2.76644,1.39086,1.20943,0.0842,87.88,-0.2931,0.074,0.367,1213.1848,0.244209,-315.486417,-315.475511,-315.474567,-315.521486,41.328,-2326.381058443,-2342.644836705,-2357.465344267,-2155.031568376 -gdb_6052,CCC(C)(C)C(C)O,2.81378,1.42361,1.23509,1.3576,80.78,-0.2582,0.0693,0.3275,1159.0993,0.22061,-351.416744,-351.406074,-351.40513,-351.45127,40.216,-2146.327391037,-2160.9615284261,-2174.596043978,-1987.7521016831 -gdb_6053,CCC(C)(O)C(C)C,2.86929,1.41949,1.23554,1.3356,80.98,-0.2584,0.0667,0.3251,1162.9722,0.22038,-351.420741,-351.410008,-351.409064,-351.455426,40.298,-2148.8355445101,-2163.4301488321,-2177.064664384,-1990.360029087 -gdb_6054,CCC(C)(O)C(C)O,2.99737,1.48687,1.26642,2.2886,74.1,-0.2539,0.0634,0.3172,1099.7467,0.19742,-387.352042,-387.341825,-387.34088,-387.386054,38.57,-1969.39307087,-1982.533736839,-1994.9816328721,-1823.61017999 -gdb_6055,CC(C)C(C)(C)OC,2.76544,1.52424,1.29671,1.0193,81.36,-0.2452,0.0765,0.3217,1128.5917,0.219999,-351.408448,-351.397728,-351.396784,-351.44316,39.927,-2141.1215763731,-2155.724338312,-2169.358853864,-1982.663003693 -gdb_6056,COC(C)(C)C(C)O,2.83479,1.5375,1.31594,1.5739,74.18,-0.2497,0.0693,0.319,1078.58,0.196326,-387.337166,-387.326579,-387.325635,-387.371861,38.854,-1960.0582469861,-1972.966734625,-1985.415258167,-1814.703944753 -gdb_6057,CC(=O)C#CC(=O)C,5.08644,0.82534,0.80569,3.1424,70.95,-0.2715,-0.0717,0.1998,1427.5988,0.102822,-382.547171,-382.537788,-382.536844,-382.583167,30.368,-1465.699754187,-1472.25534071,-1479.959896212,-1374.645688251 -gdb_6058,CC(=O)C#CC(=O)N,5.3725,0.84272,0.79366,3.2733,67.12,-0.2707,-0.0691,0.2016,1392.6312,0.092732,-398.617286,-398.608188,-398.607244,-398.652687,30,-1361.0933763781,-1366.938622713,-1374.05018221,-1276.043316554 -gdb_6059,NC(=[NH2+])C#CC([O-])=O,5.58832,0.83726,0.82792,15.0512,77.7,-0.207,-0.0825,0.1245,1340.2604,0.081224,-414.632712,-414.623253,-414.622309,-414.668877,30.434,-1222.1691588681,-1226.898694201,-1233.417257693,-1143.975889887 -gdb_6060,C(#CC(=O)N)C(=O)N,5.6948,0.87853,0.76739,1.0071,62.97,-0.2673,-0.0609,0.2063,1357.8921,0.082453,-414.688052,-414.679052,-414.678108,-414.724261,29.707,-1256.8955069281,-1261.913068892,-1268.431632384,-1178.729848343 -gdb_6061,CC(N)=[NH+]CC([O-])=O,5.04658,1.03153,0.86589,7.5841,64.74,-0.2456,0.0078,0.2533,1267.5424,0.129229,-417.111816,-417.102874,-417.10193,-417.14601,31.396,-1522.125990976,-1530.734159438,-1539.62470695,-1415.953978212 -gdb_6062,NC(N)=[NH+]CC([O-])=O,5.2155,1.03458,0.87053,7.53,61.15,-0.2435,0.0213,0.2648,1232.211,0.119309,-433.168202,-433.159786,-433.158842,-433.201838,30.369,-1408.904542106,-1416.953600049,-1425.251151556,-1308.759753287 -gdb_6063,CC(=[NH2+])NCC([O-])=O,5.04672,1.03159,0.86594,7.5854,64.74,-0.2455,0.0078,0.2533,1267.4784,0.129228,-417.111817,-417.102873,-417.101929,-417.146017,31.4,-1522.126618485,-1530.733531929,-1539.624079441,-1415.958370775 -gdb_6064,CC(=N)OCC(C)=O,4.95573,1.02471,0.86318,2.7416,67,-0.2588,-0.0236,0.2352,1316.3913,0.138559,-401.024153,-401.014576,-401.013632,-401.060167,32.151,-1615.720840853,-1624.819721353,-1634.30326487,-1504.313520502 -gdb_6065,CC(=O)CCC(=O)C,5.02295,0.90907,0.81359,1.882,69.65,-0.2473,-0.013,0.2343,1414.6332,0.149357,-384.991974,-384.982065,-384.981121,-385.028563,33.283,-1744.1324000861,-1753.912127851,-1763.988667373,-1626.708523443 -gdb_6066,CC(=O)CCC(=O)N,5.16998,0.91466,0.82218,2.3498,65.93,-0.2449,-0.0089,0.2359,1370.296,0.139339,-401.063276,-401.05361,-401.052666,-401.099384,32.851,-1640.27087546,-1649.313907659,-1658.797451176,-1528.922540955 -gdb_6067,CC(=O)CNC(=O)C,5.1081,0.98898,0.84142,2.1122,66.77,-0.2415,-0.0285,0.2131,1340.4757,0.138702,-401.061937,-401.051947,-401.051003,-401.101291,32.51,-1639.430640909,-1648.270360192,-1657.753903709,-1530.119200618 -gdb_6068,CC(=O)CNC(=O)N,5.00017,1.03086,0.88895,1.835,62.79,-0.2486,-0.0237,0.2249,1263.5379,0.129052,-417.123299,-417.114154,-417.113209,-417.158407,31.654,-1529.331676823,-1537.812460958,-1546.702380961,-1423.7332072851 -gdb_6069,CC(=O)COC(=O)C,4.50961,1.20311,1.1868,2.601,61.96,-0.2532,-0.0175,0.2357,1092.0758,0.126628,-420.935513,-420.926152,-420.925208,-420.971027,31.132,-1572.3693815881,-1580.715251288,-1589.6057988,-1467.38587087 -gdb_6070,CC(=O)COC(=O)N,4.55085,1.2186,1.20535,1.9634,58.17,-0.2497,-0.0146,0.2351,1053.0129,0.116582,-436.99996,-436.991052,-436.990107,-437.034594,30.559,-1464.2062827671,-1471.9472337911,-1480.2441577891,-1365.047938096 -gdb_6071,CC(=O)NCC(=O)N,5.22198,1.00615,0.85247,3.0559,62.96,-0.2382,0.0153,0.2535,1291.2691,0.128635,-417.133225,-417.123498,-417.122553,-417.170644,32.174,-1535.560331157,-1543.675905054,-1552.565825057,-1431.412034918 -gdb_6072,CC(=O)OCC(=O)N,4.42141,1.25149,1.23062,2.8194,58.26,-0.255,0.0159,0.2709,1035.9462,0.116767,-437.005379,-436.996403,-436.995459,-437.040341,30.547,-1467.6067540381,-1475.30503445,-1483.602585957,-1368.6542323191 -gdb_6073,NC(=[NH2+])CCC([O-])=O,4.69758,1.1932,1.014,8.2044,62.74,-0.2362,0.0061,0.2423,1114.8911,0.130726,-417.115868,-417.107538,-417.106593,-417.149247,30.169,-1524.668657444,-1533.660861414,-1542.550781417,-1417.985224845 -gdb_6074,NC(=[NH2+])NCC([O-])=O,5.21551,1.03465,0.87059,7.5305,61.15,-0.2434,0.0213,0.2648,1232.1423,0.119311,-433.1682,-433.159784,-433.15884,-433.201838,30.369,-1408.903287088,-1416.952345031,-1425.249896538,-1308.759753287 -gdb_6075,NC(=[NH2+])OCC([O-])=O,5.20795,1.04309,0.874,16.1685,60.02,-0.1702,-0.0313,0.1389,1216.6476,0.104005,-452.987506,-452.978057,-452.977113,-453.023537,31.711,-1307.787114337,-1314.299402739,-1322.003958241,-1215.882773706 -gdb_6076,C(CC(=O)N)C(=O)N,5.33604,0.92084,0.83379,2.1282,62.23,-0.245,0.0286,0.2736,1324.5324,0.129416,-417.134409,-417.125051,-417.124107,-417.169924,32.361,-1536.3033018131,-1544.650426531,-1553.540974043,-1430.960228438 -gdb_6077,C(C(=O)N)NC(=O)N,5.11121,1.04877,0.9006,2.2868,58.93,-0.2456,0.0201,0.2657,1216.0295,0.118951,-433.194491,-433.185566,-433.184622,-433.229089,31.296,-1425.4011262071,-1433.130782069,-1441.428333576,-1325.860001046 -gdb_6078,C(C(=O)N)OC(=O)N,4.45166,1.27022,1.2474,1.7334,54.48,-0.2517,0.0235,0.2752,998.0363,0.106783,-453.069829,-453.061319,-453.060375,-453.103979,29.919,-1359.4455377441,-1366.547057097,-1374.251612599,-1266.360852684 -gdb_6079,CC(C)C#CC(=O)C,4.39639,0.8757,0.75695,3.6016,79.89,-0.2519,-0.0441,0.2077,1520.296,0.150397,-347.807615,-347.797622,-347.796678,-347.844599,33.994,-1765.121321118,-1774.8489656361,-1784.925505158,-1648.2013342021 -gdb_6080,CC(C)C#CC(=O)N,4.63747,0.81849,0.81391,3.9521,75.95,-0.2487,-0.015,0.2337,1483.0026,0.139939,-363.877767,-363.867765,-363.866821,-363.915418,33.811,-1660.5381611421,-1669.3709778261,-1678.854521343,-1550.4140966961 -gdb_6081,CC([NH3+])C#CC([O-])=O,4.77734,0.87453,0.76108,5.3366,68.12,-0.2611,-0.0394,0.2217,1435.0806,0.117516,-399.793927,-399.784876,-399.783932,-399.829119,31.187,-1471.5945737331,-1479.2464184791,-1487.543969986,-1373.0424027561 -gdb_6082,CC(O)C#CC(C)=O,4.57828,0.85912,0.76252,2.6675,72.51,-0.2598,-0.0515,0.2083,1473.128,0.126795,-383.728824,-383.71912,-383.718176,-383.764821,32.773,-1579.34602665,-1587.477288272,-1596.367835784,-1474.921626451 -gdb_6083,CC(O)C#CC(N)=O,4.82744,0.86729,0.75699,2.7482,68.4,-0.2575,-0.0255,0.2321,1440.9077,0.116614,-399.798816,-399.789334,-399.78839,-399.834452,32.438,-1474.6624652341,-1482.043853601,-1490.341405108,-1376.388908253 -gdb_6084,CC(C)C#CC(C)C,3.88087,0.82815,0.79671,0.0117,88.31,-0.2397,0.0619,0.3016,1610.3883,0.197718,-313.063395,-313.05277,-313.051826,-313.100006,37.747,-2061.616186073,-2074.5020833881,-2086.95060693,-1917.9762384281 -gdb_6085,CC(C)C#CC(C)O,4.10342,0.82515,0.77769,1.8152,80.99,-0.2478,0.0416,0.2894,1575.3181,0.174083,-348.986018,-348.975594,-348.974649,-349.023614,36.554,-1876.7281893311,-1887.9624829581,-1899.224386981,-1746.8212761511 -gdb_6086,CC(O)C#CC(C)O,4.07988,0.86774,0.76201,1.2745,73.5,-0.2569,0.0303,0.2872,1507.4907,0.15057,-384.907963,-384.897847,-384.896903,-384.943899,35.341,-1691.4147414871,-1701.064574889,-1711.141114411,-1573.581101467 -gdb_6087,CC(C)CCC(=O)C,4.36088,0.87271,0.76693,2.5631,79.26,-0.2414,-0.0069,0.2346,1551.9028,0.196729,-350.242898,-350.232322,-350.231378,-350.279945,36.926,-2037.5800813371,-2050.4960990841,-2062.944622626,-1893.9577039441 -gdb_6088,CC(C)CCC(=O)N,4.40825,0.89341,0.77144,3.3858,75.74,-0.2432,0.0357,0.2789,1500.8904,0.186765,-366.313776,-366.303424,-366.30248,-366.350074,36.484,-1933.4524928951,-1945.6198924051,-1957.475419942,-1795.7374852281 -gdb_6089,CC(C)CNC(=O)C,4.28311,0.97721,0.95796,3.4701,76.42,-0.2405,0.0379,0.2784,1352.4416,0.186559,-366.312903,-366.302493,-366.301549,-366.349822,36.151,-1932.904677538,-1945.0356815261,-1956.891209063,-1795.5793529601 -gdb_6090,CC(C)CNC(=O)N,4.08827,1.05116,0.94696,3.4448,72.24,-0.2442,0.057,0.3012,1301.574,0.176395,-382.374149,-382.364227,-382.363283,-382.4095,35.696,-1822.732922408,-1834.2809705351,-1845.543502067,-1690.801037685 -gdb_6091,CC(C)COC(=O)C,4.41031,0.98995,0.866,2.0118,72.54,-0.2655,0.0193,0.2849,1387.8725,0.174073,-386.193253,-386.18313,-386.182186,-386.229453,34.81,-1870.0941641831,-1881.5167105101,-1892.779242042,-1739.055224767 -gdb_6092,CC(C)COC(=O)N,4.55695,0.99636,0.87476,2.4933,68.65,-0.2645,0.0587,0.3232,1347.2867,0.16393,-402.257141,-402.247431,-402.246487,-402.292437,34.368,-1761.5802878311,-1772.372815122,-1783.042350649,-1636.351454246 -gdb_6093,CC(C)[NH2+]CC([O-])=O,3.83998,1.10891,0.96267,5.3854,68.12,-0.2445,0.0225,0.2671,1247.9358,0.164516,-402.236508,-402.227325,-402.226381,-402.271136,33.006,-1748.6328946341,-1759.7561191681,-1770.425654695,-1622.984885037 -gdb_6094,CC(C)OCC(=O)C,4.19413,1.00241,0.85857,2.9605,72.69,-0.2423,-0.01,0.2323,1374.7742,0.172598,-386.161316,-386.151033,-386.150089,-386.198001,35.451,-1850.0534092501,-1861.375554137,-1872.638085669,-1719.318811699 -gdb_6095,CC(C)OCC(=O)N,4.47368,1.00338,0.86214,3.7105,69.11,-0.2404,0.0387,0.2791,1344.8606,0.162925,-402.236212,-402.226281,-402.225337,-402.272002,34.813,-1748.4471519701,-1759.100999772,-1769.7705352991,-1623.528307831 -gdb_6096,CC([NH3+])CCC([O-])=O,4.37515,1.11029,0.9398,6.9227,68.51,-0.2367,0.0362,0.2729,1238.8308,0.165678,-402.244586,-402.235719,-402.234775,-402.278391,32.438,-1753.7019123361,-1765.0234297141,-1775.6929652411,-1627.5374628321 -gdb_6097,CC(O)CCC(C)=O,4.59086,0.87161,0.79918,1.2829,72.27,-0.2416,-0.0062,0.2354,1480.5339,0.173416,-386.170418,-386.160242,-386.159297,-386.206511,35.605,-1855.764996168,-1867.154284518,-1878.416188541,-1724.658913289 -gdb_6098,CC(O)CCC(N)=O,4.70682,0.87119,0.82607,2.2424,68.71,-0.244,0.0362,0.2802,1426.1213,0.163489,-402.241446,-402.231525,-402.230581,-402.277093,35.127,-1751.7315340761,-1762.391656968,-1773.061192495,-1626.72295615 -gdb_6099,CC(O)CNC(C)=O,4.47339,0.9758,0.83878,3.1699,70.02,-0.2384,0.0391,0.2776,1383.753,0.163361,-402.240726,-402.230773,-402.229828,-402.276843,34.619,-1751.279727596,-1761.9197702,-1772.588678218,-1626.5660789 -gdb_6100,CC(O)CNC(N)=O,4.79209,0.96139,0.82706,2.6324,65.76,-0.2405,0.0609,0.3014,1363.2141,0.153133,-418.302005,-418.292538,-418.291594,-418.33681,34.051,-1641.1286802631,-1651.184511988,-1661.26105151,-1521.9691137261 -gdb_6101,CC(O)COC(C)=O,4.57689,1.17016,1.07701,2.3375,65.21,-0.261,0.0048,0.2657,1163.7816,0.151276,-422.120103,-422.110653,-422.109709,-422.155047,33.04,-1687.858647984,-1697.9257748711,-1708.002314393,-1569.146495364 -gdb_6102,CC(O)COC(N)=O,4.67266,0.99054,0.88675,2.3941,61.38,-0.2682,0.0542,0.3224,1287.761,0.14037,-438.180702,-438.17124,-438.170296,-438.216111,33.168,-1577.2808945311,-1586.451311057,-1595.934854574,-1465.237907563 -gdb_6103,C[NH+](C)CCC([O-])=O,3.97264,1.1643,1.10516,6.0516,68.73,-0.2477,0.0288,0.2765,1154.9541,0.16498,-402.229259,-402.220404,-402.21946,-402.262971,32.008,-1744.0840818931,-1755.413129379,-1766.082664906,-1617.861274052 -gdb_6104,CC(C)CCC(C)C,3.84575,0.84947,0.73294,0,89.43,-0.2964,0.0826,0.379,1680.6032,0.244479,-315.494298,-315.483261,-315.482316,-315.530803,40.343,-2331.326456872,-2347.5080314551,-2362.327911508,-2160.878069729 -gdb_6105,CC(C)CCC(C)O,4.03905,0.81724,0.78818,1.425,82.24,-0.2607,0.0737,0.3344,1607.0327,0.220796,-351.421383,-351.410571,-351.409627,-351.457555,39.214,-2149.238405288,-2163.7834363991,-2177.417951951,-1991.6959957481 -gdb_6106,CC(C)COC(C)C,3.93372,0.90053,0.87221,0.9132,82.96,-0.2464,0.0858,0.3322,1511.0854,0.220197,-351.418315,-351.407434,-351.40649,-351.454751,38.956,-2147.313207676,-2161.8149406661,-2175.449456218,-1989.936460512 -gdb_6107,CC(O)COC(C)C,4.0251,0.95313,0.81134,1.8703,75.64,-0.2516,0.0766,0.3282,1468.427,0.19675,-387.342406,-387.3318,-387.330856,-387.378523,37.748,-1963.346394146,-1976.242959114,-1988.691482656,-1818.884409711 -gdb_6108,CC(O)CCC(C)O,4.22446,0.83191,0.81064,0.0652,75.13,-0.2586,0.0707,0.3294,1533.209,0.197466,-387.348631,-387.338188,-387.337244,-387.384193,37.921,-1967.2526376711,-1980.251486606,-1992.700010148,-1822.442385741 -gdb_6109,CC1(C)CC(=O)C1O,2.89519,1.81088,1.50826,2.2614,68.01,-0.2481,-0.025,0.2231,926.2964,0.151013,-384.952233,-384.943402,-384.942458,-384.985023,32.743,-1719.194564917,-1729.6507473841,-1739.727286906,-1599.3867815831 -gdb_6110,CC1(C)NC(=O)C1O,2.98043,1.81031,1.48095,2.9161,64.92,-0.2483,0.0206,0.2689,917.7384,0.140052,-401.025094,-401.01627,-401.015326,-401.058052,32.235,-1616.3113268221,-1625.8827215991,-1635.366265116,-1502.986338967 -gdb_6111,CC1(C)OC(=N)C1N,2.82695,1.86805,1.49543,1.8086,69.28,-0.2448,0.0237,0.2685,935.032,0.153011,-381.127943,-381.119173,-381.118229,-381.16077,32.55,-1668.5790614681,-1679.072894475,-1689.149433997,-1548.434305801 -gdb_6112,CC1(C)OC(=N)C1O,2.93699,1.87628,1.51707,1.7327,65.77,-0.2671,0.0159,0.283,908.7037,0.139936,-401.006968,-400.998225,-400.997281,-401.03991,31.859,-1604.937098688,-1614.559321694,-1624.042865211,-1491.602070689 -gdb_6113,CC1(C)OC(=O)C1N,2.82202,1.87819,1.49787,3.3092,64.14,-0.2428,0.0066,0.2494,916.7426,0.141002,-401.031639,-401.023037,-401.022093,-401.064332,31.547,-1620.418373227,-1630.129075002,-1639.612618519,-1506.927095487 -gdb_6114,CC1(C)OC(=O)C1O,2.92481,1.89205,1.51861,2.987,60.7,-0.2654,-0.0007,0.2647,890.6775,0.127829,-420.909173,-420.900534,-420.899589,-420.942172,30.863,-1555.8407945281,-1564.639725726,-1573.529645729,-1449.279098675 -gdb_6115,CC1(O)CC(=O)C1O,2.96258,1.82583,1.51268,2.7464,60.84,-0.2491,-0.0305,0.2186,884.9555,0.127148,-420.878314,-420.86973,-420.868786,-420.91089,31.691,-1536.4764942971,-1545.30993849,-1554.200486002,-1429.6493621371 -gdb_6116,CC1C(=N)OC1(C)C,2.79671,1.85425,1.47721,2.932,72.72,-0.2555,0.0326,0.2881,961.0049,0.163798,-365.084107,-365.075305,-365.074361,-365.116953,32.914,-1789.675748288,-1801.03868126,-1811.708216787,-1663.1655413251 -gdb_6117,CC1C(=O)CC1(C)C,2.7696,1.75721,1.43803,2.8652,75.05,-0.2345,-0.0128,0.2217,989.9132,0.174554,-349.02834,-349.019312,-349.018368,-349.061426,33.955,-1903.2856252291,-1915.3959214201,-1926.658452952,-1770.548646459 -gdb_6118,CC1C(=O)CC1(C)O,2.83347,1.77861,1.44756,3.0246,68.01,-0.2354,-0.0157,0.2197,945.9761,0.150656,-384.955875,-384.947065,-384.946121,-384.988777,32.936,-1721.479952695,-1731.949312851,-1742.025852373,-1601.742450369 -gdb_6119,CC1C(=O)NC1(C)C,2.83333,1.78626,1.43706,3.8452,71.99,-0.2396,0.0393,0.2789,971.5767,0.163752,-365.102549,-365.093554,-365.09261,-365.135831,33.437,-1801.2482692661,-1812.490093001,-1823.159628528,-1675.011656227 -gdb_6120,CC1C(=O)OC1(C)C,2.79908,1.86425,1.48188,4.3041,67.56,-0.2641,0.0155,0.2795,941.8749,0.151886,-384.98855,-384.979929,-384.978984,-385.021251,31.844,-1741.98380927,-1752.5717686271,-1762.6476806401,-1622.120177635 -gdb_6121,CC1(CC(=O)N1C)C,2.89836,1.77753,1.47432,3.9189,72.85,-0.2377,0.042,0.2797,962.6767,0.163776,-365.101541,-365.092524,-365.09158,-365.134776,32.891,-1800.615740194,-1811.843758731,-1822.513294258,-1674.349634232 -gdb_6122,CC1(C)CC(O)C1=O,3.11663,1.65875,1.43261,2.3574,68.14,-0.244,-0.0262,0.2178,961.1701,0.151172,-384.950798,-384.941792,-384.940848,-384.98394,32.782,-1718.2940895021,-1728.6404578941,-1738.716997416,-1598.7071893361 -gdb_6123,CC1(O)CC(O)C1=O,3.20036,1.68292,1.43001,1.9592,61.31,-0.2383,-0.0351,0.2032,921.1979,0.127321,-420.874551,-420.865748,-420.864804,-420.907651,31.7,-1534.1151779301,-1542.8111976521,-1551.701745164,-1427.6168604861 -gdb_6124,CC1CC(C)(C)C1=O,2.96766,1.63823,1.43137,2.5722,75.39,-0.23,-0.0139,0.2161,1014.4257,0.174672,-349.029823,-349.020543,-349.019599,-349.063411,33.985,-1904.2162210761,-1916.168384999,-1927.430916531,-1771.794251824 -gdb_6125,CC1CC(C)(O)C1=O,3.15344,1.66926,1.4223,2.218,68.3,-0.244,-0.0261,0.2179,968.0753,0.150917,-384.955348,-384.946279,-384.945335,-384.988696,32.88,-1721.1492554521,-1731.4560907771,-1741.532630299,-1601.6916221401 -gdb_6126,CC1NC(C)(C)C1=O,2.93487,1.69807,1.47529,2.4935,72.24,-0.2361,-0.0201,0.216,982.458,0.163141,-365.072619,-365.063483,-365.062539,-365.105968,33.408,-1782.466924896,-1793.6202698621,-1804.289805389,-1656.27235496 -gdb_6127,CC1OC(C)(C)C1=O,2.87213,1.77885,1.52362,1.0343,68.62,-0.2461,-0.0267,0.2194,949.9109,0.150336,-384.957182,-384.948093,-384.947148,-384.990606,32.627,-1722.300106958,-1732.594392103,-1742.670304116,-1602.89016433 -gdb_6128,CC1(CN(C1=O)C)C,3.08804,1.66925,1.44358,3.4078,73.61,-0.2395,0.0416,0.2811,989.7983,0.164101,-365.098349,-365.089176,-365.088231,-365.13183,32.702,-1798.612731466,-1809.7428585991,-1820.411766617,-1672.500992718 -gdb_6129,CN1CC(C)(O)C1=O,3.17502,1.6958,1.44775,2.5298,66.47,-0.2394,0.0291,0.2686,947.1208,0.140387,-401.022664,-401.013691,-401.012747,-401.056027,31.604,-1614.7864799521,-1624.264375888,-1633.747919405,-1501.715633242 -gdb_6130,CC1(C)CC(O)C1O,3.0582,1.69048,1.41935,1.1737,70.46,-0.2466,0.0585,0.3051,979.6012,0.175315,-386.132719,-386.123649,-386.122704,-386.16568,34.553,-1832.1085343771,-1844.1918476811,-1855.453751704,-1699.0370933101 -gdb_6131,CC1(O)CC(O)C1O,2.84704,1.82654,1.59687,3.4951,63.47,-0.2443,0.0595,0.3037,896.1389,0.15143,-422.062015,-422.053163,-422.052219,-422.094503,33.682,-1651.407905192,-1661.8502824611,-1671.926821983,-1531.154590468 -gdb_6132,CC1C(O)CC1(C)C,2.66563,1.77979,1.53053,1.272,77.92,-0.2496,0.0727,0.3223,995.5435,0.198463,-350.204562,-350.195189,-350.194245,-350.237437,36.153,-2013.523896313,-2027.1948073871,-2039.643330929,-1867.283551372 -gdb_6133,CC1C(O)CC1(C)O,2.69364,1.81931,1.55698,1.8862,70.91,-0.247,0.0735,0.3205,946.5535,0.174935,-386.133892,-386.124808,-386.123863,-386.166487,34.983,-1832.8446024341,-1844.919130612,-1856.181034635,-1699.543493073 -gdb_6134,CC1CC(C)(C)C1C,2.64181,1.69523,1.45371,0.0967,84.59,-0.2696,0.0749,0.3444,1063.788,0.221954,-314.277174,-314.267481,-314.266537,-314.310483,37.429,-2195.42181267,-2210.669653861,-2224.304169413,-2036.338868535 -gdb_6135,CC1CC(C)(C)C1O,2.97848,1.66317,1.39387,1.3113,78.07,-0.2508,0.0693,0.3202,1036.1127,0.198369,-350.20552,-350.19606,-350.195116,-350.238717,36.211,-2014.125049935,-2027.7413677261,-2040.189891268,-1868.0867628921 -gdb_6136,CC1CC(C)(O)C1C,2.95017,1.66106,1.36952,1.3001,77.9,-0.2497,0.0706,0.3203,1041.5002,0.198259,-350.20793,-350.198455,-350.197511,-350.241066,36.364,-2015.637346625,-2029.2442517811,-2041.692775323,-1869.560781533 -gdb_6137,CC1CC(C)(O)C1O,2.87232,1.78839,1.53428,1.3355,70.54,-0.2431,0.0573,0.3004,955.6204,0.175203,-386.13792,-386.128829,-386.127884,-386.17095,34.611,-1835.3722086861,-1847.4423443011,-1858.704248324,-1702.3440657401 -gdb_6138,CC1OC(C)(C)C1C,2.73277,1.75009,1.48187,1.6099,77.64,-0.2367,0.0758,0.3125,1020.1144,0.197868,-350.210862,-350.201287,-350.200342,-350.244833,35.99,-2017.4772030131,-2031.021357269,-2043.469253302,-1871.924607936 -gdb_6139,CC1OC(C)(C)C1O,2.89849,1.77797,1.50828,2.2227,71.05,-0.2408,0.0636,0.3044,969.5916,0.174056,-386.137171,-386.127742,-386.126798,-386.170803,34.889,-1834.9022044451,-1846.760242018,-1858.02277355,-1702.251821917 -gdb_6140,CC1(CC(C1)C#C)C,4.62191,1.18345,1.124,0.9121,81.86,-0.2525,0.0525,0.305,1152.0797,0.175023,-311.837157,-311.828267,-311.827323,-311.870098,34.182,-1919.992424845,-1932.189944787,-1943.452476319,-1787.420480942 -gdb_6141,CC1(CC(C1)C#N)C,4.6181,1.19024,1.13055,4.3882,76.32,-0.3006,0.0327,0.3333,1122.3463,0.164951,-327.946044,-327.937546,-327.936601,-327.978803,31.983,-1839.715825984,-1851.2701492011,-1861.939057219,-1713.4070494101 -gdb_6142,CC1(C)CC(N1)C#N,4.6989,1.23111,1.16391,4.9564,72.76,-0.2493,0.0202,0.2695,1085.0763,0.153442,-343.986454,-343.978084,-343.97714,-344.019052,31.385,-1716.46929333,-1727.2147574461,-1737.291296968,-1596.4368617741 -gdb_6143,CC1(C)CC(O1)C#C,4.46339,1.35033,1.24976,1.7497,74.07,-0.2504,0.0272,0.2776,1040.3887,0.150943,-347.763395,-347.75469,-347.753745,-347.796637,32.582,-1737.3728731381,-1747.908749248,-1757.984661261,-1618.104747544 -gdb_6144,CC1(C)CC(O1)C#N,4.4498,1.3703,1.26583,4.4616,68.7,-0.275,0.0057,0.2807,1008.2081,0.140658,-363.869602,-363.861258,-363.860314,-363.902581,30.53,-1655.414550157,-1665.2877767631,-1674.77132028,-1542.3587636631 -gdb_6145,CC1(O)CC(C1)C#C,4.88588,1.18194,1.13067,1.8364,74.81,-0.2504,0.0496,0.3,1107.5171,0.15141,-347.76525,-347.756659,-347.755715,-347.797831,33.027,-1738.536902333,-1749.144314469,-1759.220853991,-1618.85399329 -gdb_6146,CC1(O)CC(C1)C#N,4.8906,1.18769,1.13658,5.1423,69.4,-0.2757,0.0316,0.3073,1078.4209,0.141282,-363.873793,-363.865585,-363.864641,-363.906199,30.843,-1658.044440376,-1668.003008206,-1677.486551723,-1544.629091225 -gdb_6147,CC1(CC(C1)C=O)C,4.67099,1.11182,1.06077,3.057,76.48,-0.2445,-0.0204,0.2241,1188.5173,0.175145,-349.015121,-349.006297,-349.005353,-349.048528,32.868,-1894.9905837581,-1907.2288917851,-1918.491423317,-1762.455035377 -gdb_6148,CC1(C)CC(O1)C=O,4.23613,1.34851,1.27231,2.1651,68.15,-0.2414,-0.0295,0.2119,1028.0723,0.150737,-384.942701,-384.933964,-384.93302,-384.97655,31.458,-1713.2131491291,-1723.7283174421,-1733.804856964,-1594.069897826 -gdb_6149,CC1(CN(C1)C=O)C,4.55964,1.18057,1.16733,4.3713,74.27,-0.2383,0.0289,0.2673,1120.5531,0.164373,-365.082965,-365.074123,-365.073178,-365.1175,31.621,-1788.95913301,-1800.296965622,-1810.96587364,-1663.5087887481 -gdb_6150,CC1(O)CC(C1)C=O,4.91296,1.11173,1.06636,3.4253,69.62,-0.2457,-0.0209,0.2248,1141.7052,0.15147,-384.943961,-384.935398,-384.934453,-384.977068,31.762,-1714.0038104691,-1724.628165348,-1734.704077361,-1594.394947488 -gdb_6151,CC1(CN(C1)C=O)O,4.78512,1.18137,1.17546,5.1338,67.29,-0.24,0.0267,0.2667,1074.6018,0.140638,-401.009061,-401.000502,-400.999558,-401.043021,30.539,-1606.250475025,-1615.988159687,-1625.471703204,-1493.554251188 -gdb_6152,CC1(CC(=NC)O1)C,4.37152,1.25018,1.2488,2.5284,75.11,-0.2425,0.0365,0.2789,1104.6837,0.16331,-365.076901,-365.067843,-365.066899,-365.110543,32.833,-1785.153918434,-1796.356209102,-1807.025744629,-1659.143208635 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-gdb_6157,CCC1CC(C)(C)O1,3.99296,1.21136,1.18738,1.4723,78.6,-0.2381,0.0834,0.3215,1183.8171,0.198268,-350.212377,-350.202937,-350.201993,-350.246389,35.222,-2018.4278791481,-2032.0567471191,-2044.505270661,-1872.9010119401 -gdb_6158,CCC1CC(C)(O)C1,4.29551,1.08228,1.06887,1.3578,78.64,-0.2509,0.0746,0.3255,1254.3144,0.198639,-350.208239,-350.198898,-350.197953,-350.241832,35.573,-2015.831246906,-2029.5222382681,-2041.970134301,-1870.041453427 -gdb_6159,CC1(CC(C1)OC)C,4.33956,1.13738,1.10742,1.043,79.1,-0.2425,0.0823,0.3249,1220.1653,0.198445,-350.195585,-350.186248,-350.185303,-350.229207,35.04,-2007.89074802,-2021.584249418,-2034.032145451,-1862.119152302 -gdb_6160,COC1CC(C)(O)C1,4.52443,1.13887,1.11738,1.652,72.02,-0.245,0.0729,0.3178,1171.6182,0.174761,-386.123646,-386.114574,-386.113629,-386.157007,33.918,-1826.4151452201,-1838.497203506,-1849.759107529,-1693.5947077531 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-gdb_6173,CC(C)C1CC1(C)O,3.18291,1.31794,1.17761,1.3312,78.75,-0.2455,0.0765,0.3219,1164.3905,0.197567,-350.201922,-350.192088,-350.191144,-350.235806,37.147,-2011.8672725531,-2025.2489019781,-2037.69742552,-1866.2600841931 -gdb_6174,CC(C)C1OC1(C)C,3.29537,1.28868,1.18618,1.7313,78.69,-0.2536,0.0842,0.3377,1181.4947,0.197018,-350.208721,-350.198686,-350.197742,-350.24313,36.891,-2016.1337062441,-2029.3892063601,-2041.837729902,-1870.8559601091 -gdb_6175,CC(O)C1CC1(C)C,3.21039,1.33704,1.1877,1.3684,78.78,-0.2529,0.077,0.3299,1158.0268,0.197607,-350.202606,-350.192618,-350.191674,-350.236808,37.186,-2012.296488709,-2025.581481748,-2038.03000529,-1866.888848211 -gdb_6176,CC(O)C1CC1(C)O,3.2854,1.35954,1.1966,1.4854,71.62,-0.2453,0.075,0.3204,1106.8779,0.173999,-386.127432,-386.117778,-386.116834,-386.161257,35.998,-1828.7908942941,-1840.507742342,-1851.770273874,-1696.261621003 -gdb_6177,CC(O)C1NC1(C)C,3.31406,1.30914,1.18555,2.1856,75.4,-0.2389,0.0737,0.3125,1149.226,0.186362,-366.24712,-366.237261,-366.236317,-366.281465,36.322,-1891.625252991,-1904.102014438,-1915.957541975,-1752.684720247 -gdb_6178,CC(O)C1OC1(C)C,3.4074,1.2863,1.19417,1.1097,71.68,-0.2535,0.0717,0.3252,1137.6138,0.173358,-386.132218,-386.122357,-386.121413,-386.166712,35.765,-1831.7941523681,-1843.381106053,-1854.643637585,-1699.684682598 -gdb_6179,CC1(CC(=O)C=C1)C,3.81262,1.51352,1.42401,3.6287,74.49,-0.2354,-0.0432,0.1922,965.4102,0.153237,-347.851192,-347.843229,-347.842285,-347.883522,30.415,-1792.4662808111,-1803.4677685991,-1813.544308121,-1672.6258670091 -gdb_6180,CC1(C=CC(=O)N1)C,3.84856,1.59768,1.49402,4.3614,70.78,-0.2402,-0.0254,0.2149,922.1938,0.141995,-363.920944,-363.912984,-363.91204,-363.953178,30.213,-1687.632117235,-1697.746307297,-1707.229850814,-1574.108836536 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-gdb_6213,CC1CC(C)(C)C=C1,3.5812,1.43518,1.36577,0.1455,83.73,-0.2356,0.0278,0.2633,1074.2702,0.199826,-313.096694,-313.087875,-313.086931,-313.129463,34.32,-2082.511608264,-2096.5307868331,-2108.979310375,-1936.460771041 -gdb_6214,CC1CC(C)(O)C=C1,3.70435,1.45324,1.37078,1.3589,76.61,-0.243,0.022,0.265,1029.7938,0.176079,-349.02428,-349.015665,-349.014721,-349.056944,33.249,-1900.737938689,-1913.1073960971,-1924.369927629,-1767.736151121 -gdb_6215,CC1OC(C)(C)C=C1,3.51064,1.61186,1.5001,1.2681,77.05,-0.23,0.0186,0.2486,983.3882,0.175249,-349.026385,-349.017694,-349.01675,-349.059105,33.153,-1902.058845134,-1914.380611858,-1925.64314339,-1769.09219807 -gdb_6216,CC1(C)CC(O)CO1,3.24225,1.73111,1.55822,1.5732,70.67,-0.239,0.0694,0.3084,938.9974,0.175992,-386.154833,-386.146192,-386.145248,-386.187561,33.012,-1845.9852684031,-1858.337783068,-1869.6003146,-1712.7676177391 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-gdb_6225,CC1COC(C)(C)O1,3.51315,1.56985,1.48827,0.863,71.11,-0.2461,0.0872,0.3333,990.4145,0.175184,-386.164393,-386.155537,-386.154593,-386.197731,33.039,-1851.9842544431,-1864.201854673,-1875.464386205,-1719.149384269 -gdb_6226,CC1OCC(C)(C)O1,3.51784,1.59664,1.49621,1.0635,70.89,-0.2446,0.0811,0.3257,980.5977,0.175387,-386.161796,-386.152941,-386.151997,-386.195164,32.907,-1850.35461357,-1862.572841309,-1873.835372841,-1717.538568666 -gdb_6227,CC1(C(C1(C)C)O)C,2.10945,2.02076,1.56781,1.2773,78.5,-0.2364,0.0734,0.3099,1008.7927,0.196834,-350.199972,-350.189612,-350.188667,-350.234081,38.273,-2010.643630003,-2023.6951896941,-2036.143085727,-1865.177631168 -gdb_6228,CC1(C)C(O)C1(C)O,2.13071,2.08087,1.59647,2.0718,71.5,-0.2293,0.0656,0.295,961.2033,0.173201,-386.126735,-386.116773,-386.115829,-386.160164,37.142,-1828.3535205211,-1839.8770957971,-1851.139627329,-1695.5757536661 -gdb_6229,CC1(O)C(O)C1(C)O,2.16939,2.10588,1.62258,2.3756,64.52,-0.2263,0.0633,0.2896,917.7734,0.149211,-422.046951,-422.037236,-422.036291,-422.080125,36.103,-1641.955109616,-1651.855946618,-1661.931858631,-1522.132266066 -gdb_6230,CC1C(C1(C)C)(C)C,2.03623,1.95781,1.54354,0.0551,85.88,-0.2463,0.0792,0.3255,1064.6978,0.220178,-314.275175,-314.264488,-314.263544,-314.309605,39.638,-2194.167422179,-2208.791519424,-2222.426034976,-2035.787915633 -gdb_6231,CC1C(C)(C)C1(C)O,2.05602,2.01681,1.5742,1.3824,78.82,-0.2372,0.0738,0.311,1016.287,0.196584,-350.20328,-350.19296,-350.192016,-350.23712,38.492,-2012.7194297751,-2025.7960898261,-2038.244613368,-1867.0846310191 -gdb_6232,CC1C(C)(O)C1(C)O,2.1041,2.09785,1.6113,1.7253,71.85,-0.2334,0.0706,0.3041,964.5292,0.173108,-386.131502,-386.121536,-386.120592,-386.164933,37.203,-1831.3448559241,-1842.865921164,-1854.128452696,-1698.5683440871 -gdb_6233,CC1(C(N1C)(C)C)C,2.17637,1.97007,1.59187,1.1175,82.73,-0.2103,0.079,0.2893,1026.3396,0.208207,-330.312286,-330.301751,-330.300807,-330.346524,38.94,-2068.850737334,-2082.6810356941,-2095.722555241,-1916.728123027 -gdb_6234,CC1(CCC1(C)C)C,2.38188,1.81908,1.79081,0.0443,84.38,-0.2733,0.0745,0.3478,996.2306,0.221949,-314.276806,-314.26739,-314.266446,-314.309393,37.575,-2195.1908893581,-2210.612550542,-2224.247066094,-2035.654883725 -gdb_6235,CC1(C)CCC1(C)O,2.42827,1.86246,1.84541,1.2984,77.53,-0.2499,0.0714,0.3213,947.6459,0.197911,-350.207968,-350.198614,-350.19767,-350.240621,36.695,-2015.661191967,-2029.3440257121,-2041.792549254,-1869.281540028 -gdb_6236,CC1(COC1(C)C)C,2.48584,1.87091,1.78515,1.6874,77.23,-0.2383,0.0733,0.3116,956.4945,0.197773,-350.204379,-350.194968,-350.194024,-350.237449,36.139,-2013.4090621661,-2027.0561278981,-2039.50465144,-1867.2910814801 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-gdb_6245,C#CC(=O)NC(=N)N,4.84211,1.27831,1.01287,0.5242,66.39,-0.2369,-0.0508,0.1861,1071.3356,0.095138,-394.788266,-394.780204,-394.779259,-394.820898,29.285,-1307.509755359,-1314.004473509,-1321.115405497,-1220.361932948 -gdb_6246,C#CC(=O)CC(=O)N,4.62193,1.20554,0.98752,2.6147,63.6,-0.2514,-0.0783,0.173,1097.1315,0.093225,-398.612534,-398.604232,-398.603288,-398.646425,29.156,-1358.11145361,-1364.456197109,-1371.567756606,-1272.113855196 -gdb_6247,C#CC(=N)NC(=O)N,4.83599,1.26215,1.00092,3.5836,65.23,-0.2567,-0.0466,0.2101,1074.2116,0.095279,-394.799402,-394.79129,-394.790346,-394.832238,29.253,-1314.497695583,-1320.961038283,-1328.07259778,-1227.477885008 -gdb_6248,C#CC(=O)NC(=O)N,4.81894,1.24236,0.99805,6.2655,60.24,-0.2613,-0.05,0.2114,1075.6364,0.082363,-414.680262,-414.672036,-414.671092,-414.713641,28.743,-1252.007211818,-1257.510465748,-1264.02902924,-1172.065702763 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-gdb_6269,CC(C)NC(=N)C=O,4.6144,1.04338,0.94587,3.6937,72.06,-0.2352,-0.0672,0.168,1261.3938,0.1519,-381.141691,-381.132291,-381.131346,-381.175997,33.283,-1677.2060552,-1687.304557537,-1697.38046955,-1557.989385344 -gdb_6270,CC(C)NC(=O)C=O,3.339,1.1787,1.07566,2.3846,67.37,-0.2494,-0.0744,0.175,1175.3943,0.140048,-401.046992,-401.037786,-401.036842,-401.082232,31.904,-1630.052518904,-1639.384205243,-1648.86774876,-1518.159506587 -gdb_6271,CC(C)OC(=O)C=O,3.51058,1.28576,1.08357,2.0644,62.89,-0.2631,-0.0824,0.1807,1121.5814,0.127115,-420.918571,-420.909512,-420.908568,-420.95296,30.952,-1561.7381241101,-1570.273501528,-1579.16404904,-1456.048665767 -gdb_6272,CC(O)CC(=O)C=O,3.6793,1.13956,0.96275,1.2964,61.88,-0.2532,-0.0992,0.154,1191.0277,0.126533,-420.894574,-420.885365,-420.884421,-420.929401,31.714,-1546.679790637,-1555.121041705,-1564.011589217,-1441.2651812361 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-gdb_6277,CC(C)CC(O)C#C,3.75263,1.02212,0.95991,1.2402,77.59,-0.2633,0.0326,0.2959,1313.3192,0.173607,-348.974538,-348.964435,-348.963491,-349.009739,36.586,-1869.524386011,-1880.960110027,-1892.222641559,-1738.1145887761 -gdb_6278,CC(C)CC(O)C#N,3.75819,1.02515,0.96194,3.5656,72.41,-0.3003,0.0117,0.312,1285.6529,0.163365,-365.081232,-365.071514,-365.07057,-365.116239,34.494,-1787.8716599131,-1798.659794641,-1809.329330168,-1662.7174998991 -gdb_6279,CC(C)NC(C)C#N,3.45608,1.06432,1.01081,4.5632,76.44,-0.2404,0.0321,0.2724,1278.3944,0.175498,-345.197181,-345.187326,-345.186382,-345.232469,35.256,-1848.359762459,-1859.950481198,-1871.21301273,-1716.644368341 -gdb_6280,CC(C)OC(C)C#C,2.99003,1.40527,1.01679,0.9378,77.87,-0.2548,0.0411,0.2959,1204.1879,0.172925,-348.97196,-348.961901,-348.960957,-349.007271,36.377,-1867.9066678091,-1879.3700022211,-1890.632533753,-1736.565896564 -gdb_6281,CC(C)OC(C)C#N,3.01076,1.42509,1.02324,3.5945,72.77,-0.2788,0.0218,0.3006,1175.6675,0.162485,-365.079893,-365.070091,-365.069147,-365.117626,34.426,-1787.0314253621,-1797.766849334,-1808.436384861,-1663.587854882 -gdb_6282,CC(CN(C)C)C#N,3.757,1.0481,1.00503,4.1838,76.69,-0.2283,0.0383,0.2665,1269.9584,0.175768,-345.190422,-345.180685,-345.179741,-345.22519,34.49,-1844.118429128,-1855.783193929,-1867.045725461,-1712.07673033 -gdb_6283,CC(O)CC(C)C#C,2.89227,1.21633,1.05545,1.2033,77.16,-0.2547,0.0592,0.3138,1234.9121,0.17376,-348.979657,-348.969612,-348.968668,-349.014385,36.641,-1872.736604582,-1884.20872412,-1895.471255652,-1741.02999559 -gdb_6284,CC(O)CC(C)C#N,2.94235,1.21127,1.05892,4.8931,71.96,-0.279,0.038,0.317,1211.756,0.163615,-365.088524,-365.078903,-365.077959,-365.122994,34.448,-1792.4474555411,-1803.296458642,-1813.965994169,-1666.956323194 -gdb_6285,CC(O)CC(N)C#N,4.11405,1.09861,0.91015,1.567,69.49,-0.2601,0.0164,0.2766,1247.6825,0.153664,-381.134202,-381.125121,-381.124177,-381.167927,33.01,-1672.5066402991,-1682.805318007,-1692.881857529,-1552.925387714 -gdb_6286,CC(O)CC(O)C#C,4.16288,1.11476,0.91949,3.8046,70.63,-0.2469,0.048,0.295,1248.7336,0.150639,-384.90269,-384.893255,-384.892311,-384.936773,34.717,-1688.1058865301,-1698.183053561,-1708.259593083,-1569.109472333 -gdb_6287,CC(O)CC(O)C#N,4.19538,1.11495,0.92352,5.6182,65.32,-0.2799,0.0255,0.3054,1218.8948,0.140667,-401.010349,-401.001421,-401.000477,-401.043956,32.342,-1607.0587066171,-1616.564840458,-1626.048383975,-1494.140972103 -gdb_6288,CN(C)CC(N)C#N,3.91841,1.05099,1.01728,4.798,73.23,-0.2355,0.0251,0.2606,1239.8067,0.16503,-361.231643,-361.222108,-361.221163,-361.265985,33.911,-1721.380806273,-1732.283147639,-1742.952055657,-1595.449162608 -gdb_6289,CN(C)CC(O)C#N,4.17028,1.06955,1.02683,5.6293,69.75,-0.2493,0.0193,0.2686,1206.349,0.152676,-381.112239,-381.103066,-381.102122,-381.146296,32.598,-1658.724660132,-1668.9656070121,-1679.042146534,-1539.351740535 -gdb_6290,CC(C)CC(C)C=O,3.32253,0.99461,0.94513,2.8416,79.42,-0.2444,-0.0175,0.2269,1368.5875,0.197246,-350.228721,-350.218393,-350.217448,-350.2646,36.632,-2028.6838862441,-2041.7555262231,-2054.203422256,-1884.328578339 -gdb_6291,CC(C)CC(O)C=O,4.23721,0.97502,0.93439,2.1541,72.88,-0.2721,-0.0357,0.2364,1325.4837,0.174054,-386.159311,-386.149581,-386.148637,-386.194272,34.776,-1848.7952537051,-1860.4644110691,-1871.726942601,-1716.9788306381 -gdb_6292,CC(C)CN(C)C=O,3.83473,1.0782,0.99732,3.8558,76.64,-0.2393,0.0323,0.2716,1275.4958,0.186974,-366.298745,-366.288732,-366.287788,-366.334048,35.222,-1924.020405116,-1936.400530177,-1948.256057714,-1785.681025994 -gdb_6293,CC(C)OC(C)C=O,3.8445,1.06026,0.96279,2.9979,72.53,-0.2499,-0.0254,0.2245,1290.8825,0.172438,-386.152639,-386.142438,-386.141494,-386.188612,35.46,-1844.6085136571,-1855.982114282,-1867.244645814,-1713.427129698 -gdb_6294,CC(O)CC(C)C=O,3.53233,1.02297,0.96251,3.3542,72.08,-0.2455,-0.0173,0.2283,1307.3047,0.173509,-386.156534,-386.146449,-386.145504,-386.192257,35.434,-1847.0526612121,-1858.499052881,-1869.760956904,-1715.714400003 -gdb_6295,CC(O)CC(O)C=O,3.50975,1.19416,0.93057,4.0649,65.17,-0.2467,-0.0217,0.2251,1222.9751,0.15051,-422.086193,-422.076784,-422.07584,-422.120632,33.588,-1666.579817794,-1676.67267255,-1686.7492120721,-1547.5507731291 -gdb_6296,CC(O)CN(C)C=O,4.06112,1.09089,0.94647,4.7574,70.14,-0.2351,0.0314,0.2665,1254.5575,0.163498,-402.223251,-402.213546,-402.212602,-402.258186,34.019,-1740.314007821,-1751.109672657,-1761.779208184,-1614.858643487 -gdb_6297,CC(=O)CC(O)C#C,4.38522,1.10374,1.03357,3.5147,67.8,-0.2447,-0.0172,0.2275,1161.3538,0.126365,-383.719782,-383.710373,-383.709429,-383.754631,32.905,-1573.6720902721,-1581.988467049,-1590.879014561,-1468.527309741 -gdb_6298,CC(=O)CC(O)C#N,4.39617,1.07175,1.00445,4.215,62.72,-0.2662,-0.0313,0.2349,1170.4176,0.115775,-399.826027,-399.816948,-399.816003,-399.860656,30.945,-1491.7376126331,-1499.371887127,-1507.668811125,-1392.832154089 -gdb_6299,CC(CC(C)=O)C#C,4.1093,1.09018,0.96191,2.3407,74.46,-0.2464,-0.0163,0.2301,1245.3007,0.14971,-347.800058,-347.790337,-347.789393,-347.835053,34.302,-1760.379235605,-1770.2775625711,-1780.354102093,-1642.2111332881 -gdb_6300,CC(CC(C)=O)C#N,4.12541,1.09487,0.96754,3.8492,69.33,-0.2652,-0.0303,0.2349,1215.6047,0.139519,-363.908873,-363.899529,-363.898584,-363.943633,32.182,-1680.0574560961,-1689.303173702,-1698.78608971,-1568.119263131 -gdb_6301,CC(CC(N)=O)C#C,4.27877,1.09443,0.98819,3.4142,70.78,-0.248,0.0258,0.2738,1197.16,0.139558,-363.871568,-363.861978,-363.861034,-363.906475,33.96,-1656.6482328511,-1665.7395832431,-1675.22312676,-1544.8022837091 -gdb_6302,CC(CC(N)=O)C#N,4.28423,1.10373,0.98986,4.9077,65.63,-0.2667,0.0116,0.2783,1168.1608,0.129399,-379.98063,-379.971457,-379.970513,-380.015196,31.818,-1576.481448065,-1584.945289457,-1593.835836969,-1470.7988923211 -gdb_6303,CC(NC(C)=O)C#C,3.70747,1.18043,1.02412,3.163,72.23,-0.245,0.0258,0.2707,1187.7433,0.139031,-363.868168,-363.858398,-363.857454,-363.904409,33.706,-1654.5147022511,-1663.4931010231,-1672.97664454,-1543.505850115 -gdb_6304,CC(NC(C)=O)C#N,3.51617,1.18767,1.06385,3.8762,67.16,-0.2652,0.0072,0.2724,1154.8832,0.128739,-379.974805,-379.965453,-379.964509,-380.010348,31.63,-1572.82620814,-1581.1777254211,-1590.068272933,-1467.756728689 -gdb_6305,CC(NC(N)=O)C#C,4.04562,1.17645,1.02702,3.2097,67.93,-0.2469,0.0408,0.2877,1149.3463,0.128933,-379.929519,-379.920349,-379.919405,-379.963671,33.096,-1544.408835566,-1552.874559485,-1561.765106997,-1438.466491096 -gdb_6306,CC(NC(N)=O)C#N,3.93077,1.17291,1.04916,3.8462,63,-0.2676,0.0226,0.2902,1122.2785,0.118593,-396.036713,-396.027886,-396.026942,-396.070914,31.046,-1463.069863968,-1470.861643221,-1479.159194728,-1363.535641406 -gdb_6307,CC(OC(C)=O)C#C,3.84079,1.23644,1.06979,1.5371,68.12,-0.2662,0.0108,0.2769,1133.7978,0.126575,-383.746941,-383.737582,-383.736638,-383.782012,32.248,-1590.7146072031,-1599.06235943,-1607.952906942,-1485.70913367 -gdb_6308,CC(OC(C)=O)C#N,3.81476,1.24238,1.08165,3.1246,63.09,-0.2918,-0.0074,0.2844,1105.7804,0.116188,-399.852355,-399.84333,-399.842386,-399.887464,30.221,-1508.258669585,-1515.926829565,-1524.224381072,-1409.654415361 -gdb_6309,CC(OC(N)=O)C#C,3.97666,1.24363,1.08452,2.0976,64.17,-0.2655,0.0311,0.2966,1096.0986,0.116414,-399.811488,-399.802543,-399.801599,-399.845578,31.82,-1482.614259282,-1490.332619982,-1498.630171489,-1383.370573387 -gdb_6310,CC(OC(N)=O)C#N,3.90615,1.25172,1.10093,3.5706,59.21,-0.2902,0.0114,0.3016,1067.4538,0.105966,-415.917466,-415.908806,-415.907862,-415.951699,29.856,-1400.51223674,-1407.520257252,-1415.224812754,-1307.735658599 -gdb_6311,NC(=O)CC(O)C#C,4.44659,1.16393,0.95259,3.5367,64.14,-0.2407,0.0128,0.2535,1148.7621,0.116823,-399.794458,-399.785604,-399.78466,-399.828407,31.903,-1471.9277810121,-1479.703245031,-1488.000796538,-1372.595616348 -gdb_6312,NC(=O)CC(O)C#N,4.55161,1.07846,1.0371,5.3863,59.03,-0.267,0.0084,0.2754,1121.2604,0.105707,-415.897898,-415.888972,-415.888028,-415.932165,30.558,-1388.233140628,-1395.074243746,-1402.778799248,-1295.477897793 -gdb_6313,NC(CC(N)=O)C#N,4.31589,1.15869,0.94772,4.5702,62.97,-0.2503,0.0075,0.2578,1145.6969,0.11953,-396.022958,-396.01442,-396.013476,-396.056583,30.411,-1454.438477673,-1462.411607027,-1470.709158534,-1354.542809927 -gdb_6314,[NH3+]C(CC([O-])=O)C#C,4.52159,1.16736,0.95942,6.0352,64.03,-0.2524,0.0118,0.2642,1138.8056,0.118261,-399.798592,-399.790354,-399.78941,-399.831537,29.976,-1474.521903218,-1482.683912781,-1490.981464288,-1374.5597195181 -gdb_6315,CC(=O)CC(O)C=O,4.06525,1.15836,0.99036,2.9869,61.79,-0.2563,-0.0361,0.2203,1168.648,0.126644,-420.906293,-420.897214,-420.896269,-420.940917,31.218,-1554.0335686081,-1562.5563958461,-1571.446315849,-1448.4915748801 -gdb_6316,CC(CC(C)=O)C=O,3.40052,1.18322,0.99104,1.6016,69.04,-0.2519,-0.0234,0.2285,1211.2662,0.149563,-384.980682,-384.970986,-384.970042,-385.016405,33.001,-1737.0465684581,-1746.95995564,-1757.036495162,-1619.0792690211 -gdb_6317,CC(CC(N)=O)C=O,3.52972,1.19128,1.00925,2.3576,65.39,-0.2511,-0.0203,0.2308,1166.5127,0.139562,-401.052176,-401.042738,-401.041794,-401.087424,32.578,-1633.30552556,-1642.491629811,-1651.975173328,-1521.417533315 -gdb_6318,CC(NC(C)=O)C=O,4.14813,1.0521,1.01016,3.3129,67.32,-0.2497,-0.0311,0.2186,1217.3619,0.138936,-401.048854,-401.039115,-401.038171,-401.086177,32.445,-1631.220940662,-1640.218164704,-1649.701708221,-1520.635029592 -gdb_6319,CC(NC(N)=O)C=O,4.41771,1.05181,1.01072,3.8142,63.14,-0.2484,-0.027,0.2214,1180.7354,0.128897,-417.110603,-417.101492,-417.100548,-417.145209,31.82,-1521.364822559,-1529.866942,-1538.757489512,-1415.451343503 -gdb_6320,CC(OC(C)=O)C=O,4.41436,1.1153,1.02307,2.4012,62.76,-0.2637,-0.0345,0.2291,1165.536,0.1263,-420.927853,-420.918429,-420.917485,-420.963676,31.181,-1567.5626626481,-1575.8689992811,-1584.759546793,-1462.773052211 -gdb_6321,CC(OC(N)=O)C=O,4.51629,1.11924,1.04334,3.441,58.99,-0.2602,-0.0315,0.2288,1126.069,0.116048,-436.992704,-436.983632,-436.982688,-437.027511,30.857,-1459.653077463,-1467.291117011,-1475.588668518,-1360.6032918491 -gdb_6322,CC(=O)CN(C)C=O,4.40772,1.10139,1.06971,5.2768,67.1,-0.2403,-0.0282,0.212,1166.1797,0.139276,-401.042325,-401.03286,-401.031916,-401.07785,31.743,-1627.123934401,-1636.2930959091,-1645.776639426,-1515.409762149 -gdb_6323,CN(CC(=O)N)C=O,4.47132,1.12116,1.10536,6.4665,63.47,-0.2402,0.014,0.2542,1113.1093,0.129117,-417.113353,-417.104042,-417.103098,-417.148567,31.432,-1523.090472309,-1531.46708995,-1540.357637462,-1417.558518725 -gdb_6324,CN(CC([O-])=O)C=[NH2+],3.61239,1.80752,1.34443,3.5215,61.26,-0.2331,0.013,0.2461,910.6628,0.131286,-417.088739,-417.080968,-417.080024,-417.120825,28.497,-1507.644965783,-1516.987947284,-1525.878494796,-1400.150164047 -gdb_6325,NC(=O)CC(O)C=O,4.97752,1.118,0.95447,1.809,59.58,-0.2463,-0.052,0.1944,1140.3749,0.11732,-436.979509,-436.971033,-436.970089,-437.013236,30.087,-1451.373096208,-1459.38513112,-1467.682682627,-1351.645600874 -gdb_6326,CC(=NC)NC(=O)C,4.83492,1.1183,0.9238,1.3289,74.87,-0.2394,-0.0074,0.232,1264.5078,0.151131,-381.168573,-381.158469,-381.157525,-381.205716,33.567,-1694.074752138,-1703.731488139,-1713.808027661,-1576.638325315 -gdb_6327,CC(=NC)NC(=O)N,5.03323,1.12759,0.93471,2.0027,70.98,-0.2347,0.0076,0.2423,1223.1645,0.140997,-397.230977,-397.221359,-397.220415,-397.266593,33.099,-1584.62965243,-1593.702177552,-1603.185721069,-1472.612393331 -gdb_6328,CC(=NC)OC(=O)C,4.34175,1.17162,1.1042,1.8772,68.4,-0.2568,0.0014,0.2582,1161.1032,0.138143,-401.041604,-401.031794,-401.03085,-401.077334,32.691,-1626.671500412,-1635.624171315,-1645.107714832,-1515.085967505 -gdb_6329,CC(=NC)OC(=O)N,3.95325,1.36021,1.02486,4.5253,65.47,-0.2616,-0.0012,0.2605,1115.4679,0.127959,-417.109984,-417.100593,-417.099649,-417.145762,31.745,-1520.976394488,-1529.302811409,-1538.193358921,-1415.79835598 -gdb_6330,C[NH+]=C(N)CC([O-])=O,2.65968,1.25039,1.05572,1.1805,63.07,-0.1918,0.0477,0.2396,1158.6356,0.127368,-417.109311,-417.098825,-417.097881,-417.147208,33.887,-1520.554080931,-1528.193375497,-1537.083923009,-1416.705733994 -gdb_6331,CC(=O)NC(=NC)N,5.28624,1.13129,0.9445,0.8311,70.67,-0.2199,-0.0011,0.2188,1225.3978,0.141159,-397.234171,-397.224793,-397.223849,-397.268999,32.686,-1586.633916176,-1595.857043458,-1605.340586975,-1474.122179985 -gdb_6332,CC(C)OC(=NC)C,3.46859,1.21581,1.0367,0.8157,78.2,-0.2382,0.034,0.2722,1258.6043,0.185012,-366.283776,-366.273182,-366.272238,-366.320128,36.598,-1914.627222895,-1926.6427652271,-1938.498292764,-1776.946100714 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-gdb_6357,CC(=O)NC(=O)OC,5.46819,1.12988,0.94752,4.8697,60.41,-0.2552,-0.009,0.2463,1194.1913,0.116696,-437.007658,-436.998487,-436.997543,-437.042699,30.122,-1469.036847049,-1476.612763206,-1484.910314713,-1370.133898541 -gdb_6358,COC(=O)NC(=N)N,5.59051,1.17801,0.98087,1.6403,61.88,-0.2303,0.018,0.2483,1143.3589,0.119272,-433.176489,-433.167902,-433.166957,-433.209991,30.168,-1414.104709189,-1422.0464630931,-1430.3433870911,-1313.875834164 -gdb_6359,COC(=O)NC(=O)N,5.70446,1.13827,0.96107,5.1276,56.63,-0.2606,0.0127,0.2734,1152.93,0.106529,-453.070527,-453.061776,-453.060832,-453.104809,29.574,-1359.8835390261,-1366.83382871,-1374.538384212,-1266.881685154 -gdb_6360,C(C(=O)NC(=N)N)O,5.53254,1.11557,0.93517,1.8332,61.72,-0.2414,-0.015,0.2264,1169.1496,0.118996,-433.162232,-433.15373,-433.152786,-433.19572,30.485,-1405.158313376,-1413.153405545,-1421.450957052,-1304.920653225 -gdb_6361,C(C(=O)CO)C(=O)N,4.78884,1.0783,0.93586,2.6933,59.47,-0.2478,-0.0311,0.2167,1185.2294,0.116778,-436.978299,-436.969495,-436.968551,-437.012638,30.7,-1450.613810318,-1458.420022278,-1466.717573785,-1351.270350492 -gdb_6362,C(C(=N)NC(=O)N)O,4.34398,1.2451,0.97982,3.4293,60.98,-0.2512,0.0081,0.2593,1120.8174,0.1194,-433.160948,-433.152368,-433.151424,-433.194424,30.803,-1404.35259182,-1412.298738287,-1420.596289794,-1304.107401561 -gdb_6363,C(C(=O)NC(=O)N)O,5.69697,1.07411,0.91695,5.9599,56.52,-0.2653,-0.0172,0.2481,1179.607,0.1063,-453.054346,-453.045792,-453.044848,-453.088295,29.797,-1349.729815897,-1356.803724854,-1364.508280356,-1256.519001528 -gdb_6364,C(C(=O)NC(=O)N)N,5.53901,1.06088,0.90736,5.2263,59.79,-0.2415,-0.0063,0.2352,1217.5818,0.118819,-433.174037,-433.164964,-433.164019,-433.208966,31.093,-1412.566057121,-1420.202841651,-1428.499765649,-1313.232637439 -gdb_6365,CC(C)CC(=O)CO,4.6756,0.94794,0.89296,2.8583,71.86,-0.2647,-0.0243,0.2404,1367.0193,0.174023,-386.167905,-386.158059,-386.157115,-386.2034,34.934,-1854.1880660511,-1865.784432371,-1877.046963903,-1722.70673279 -gdb_6366,CC(C)NC(=O)CO,4.62367,0.94604,0.93373,4.3663,69.6,-0.2531,0.0242,0.2773,1336.8833,0.163548,-402.239413,-402.229622,-402.228677,-402.276137,34.276,-1750.455808279,-1761.197507341,-1771.866415359,-1626.123057546 -gdb_6367,CC(C)OC(=O)CN,4.62085,1.04051,0.95037,1.8938,68.67,-0.244,0.0181,0.262,1294.1869,0.163431,-402.239783,-402.229779,-402.228835,-402.275999,34.398,-1750.687986609,-1761.296026254,-1771.965561781,-1626.036461304 -gdb_6368,CC(C)OC(=O)CO,4.7194,1.04943,0.95805,3.1553,65.38,-0.2675,0.0072,0.2746,1259.0924,0.150967,-422.119421,-422.109898,-422.108954,-422.154209,33.229,-1687.4306868461,-1697.452005576,-1707.528545098,-1568.620642822 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-gdb_6381,CN(C)CC(=O)OC,5.05807,1.04938,0.93657,1.8579,69.66,-0.2144,0.0165,0.2309,1293.1905,0.163037,-402.213721,-402.203984,-402.20304,-402.248815,33.418,-1734.3338470511,-1745.109431599,-1755.778967126,-1608.978256648 -gdb_6382,CC(C)NC(=O)OC,4.69946,1.03798,0.96626,2.2023,69.53,-0.2473,0.0636,0.3108,1293.498,0.163554,-402.252396,-402.242431,-402.241487,-402.288103,34.248,-1758.602757626,-1769.235270122,-1779.904805649,-1633.63183024 -gdb_6383,CC(C)N=C(C)OC,2.99264,1.22052,1.0815,0.7213,78.55,-0.2424,0.0349,0.2773,1245.2077,0.185607,-366.280378,-366.269933,-366.268989,-366.316617,36.361,-1912.494947313,-1924.603988486,-1936.459516023,-1774.742916615 -gdb_6384,CC(=O)CC(O)CO,4.31476,1.02483,0.9269,3.6397,65.16,-0.2461,-0.0165,0.2295,1262.8562,0.150971,-422.090005,-422.080488,-422.079543,-422.12526,33.538,-1668.9718821021,-1678.9969658861,-1689.072877899,-1550.4548847811 -gdb_6385,CC(C[NH3+])CC([O-])=O,2.6713,1.51779,1.02958,6.757,68.16,-0.2365,0.037,0.2736,1146.1332,0.165854,-402.241357,-402.232461,-402.231517,-402.275118,32.411,-1751.6756857751,-1762.9790053921,-1773.648540919,-1625.4836258751 -gdb_6386,CC(CO)CC(C)=O,4.48834,0.94953,0.88829,3.7423,71.95,-0.2438,-0.0092,0.2345,1359.9085,0.17348,-386.163763,-386.153518,-386.152574,-386.199537,35.628,-1851.5889237731,-1862.934914002,-1874.197445534,-1720.282665523 -gdb_6387,CC(CO)CC(N)=O,4.56844,0.95356,0.92261,4.4202,68.33,-0.2448,0.0337,0.2785,1303.839,0.163224,-402.235132,-402.224892,-402.223948,-402.271306,35.308,-1747.7694422501,-1758.229389771,-1768.898925298,-1623.091561567 -gdb_6388,CC(CO)NC(C)=O,3.42843,1.18925,1.02786,3.8986,69.51,-0.2354,0.0418,0.2773,1209.7717,0.163321,-402.237581,-402.22746,-402.226516,-402.274425,34.722,-1749.306211791,-1759.840832883,-1770.51036841,-1625.048762138 -gdb_6389,CC(CO)NC(N)=O,3.6204,1.21049,1.0366,4.0703,65.33,-0.2381,0.062,0.3001,1164.3372,0.153257,-418.298942,-418.289445,-418.288501,-418.333323,34.124,-1639.2066201961,-1649.243626651,-1659.320166173,-1519.7809898431 -gdb_6390,CC(CO)OC(C)=O,3.50997,1.26261,1.0681,1.367,64.94,-0.2716,0.0118,0.2834,1150.8906,0.151021,-422.118575,-422.108941,-422.107997,-422.153776,33.267,-1686.8998142321,-1696.851479463,-1706.928018985,-1568.348931425 -gdb_6391,CC(CO)OC(N)=O,3.64195,1.26595,1.07726,2.2677,61.14,-0.2693,0.052,0.3213,1116.101,0.140795,-438.182779,-438.173512,-438.172567,-438.217165,32.888,-1578.5842307241,-1587.877011505,-1597.3599275131,-1465.8993020491 -gdb_6392,CCC(C)CC(C)=O,4.34478,0.94426,0.88292,2.4778,78.98,-0.2418,-0.0081,0.2337,1426.0467,0.196976,-350.24224,-350.231781,-350.230837,-350.27826,36.875,-2037.167180415,-2050.1566167151,-2062.605140257,-1892.900351279 -gdb_6393,CCC(C)CC(N)=O,4.44271,0.95026,0.91198,3.3467,75.39,-0.2434,0.0348,0.2782,1370.9314,0.186768,-366.313687,-366.303301,-366.302357,-366.349869,36.548,-1933.3966445941,-1945.5427087981,-1957.398236335,-1795.6088458831 -gdb_6394,CCC(C)NC(C)=O,2.68927,1.29949,1.07838,3.3989,76.36,-0.2392,0.0388,0.2781,1236.0881,0.186354,-366.314766,-366.30426,-366.303316,-366.352332,36.296,-1934.073726805,-1946.144489929,-1958.000017466,-1797.15440055 -gdb_6395,CCC(C)NC(N)=O,2.94571,1.25132,1.0505,3.3611,72.36,-0.2415,0.0589,0.3004,1221.4535,0.176367,-382.376231,-382.36637,-382.365426,-382.411403,35.583,-1824.0393961461,-1835.6257223221,-1846.888253854,-1691.995187312 -gdb_6396,CCC(C)OC(C)=O,2.87305,1.35169,1.086,1.8819,72.1,-0.2647,0.0198,0.2844,1195.7404,0.173982,-386.197093,-386.186999,-386.186055,-386.232932,34.93,-1872.5037987431,-1883.9445428311,-1895.207074363,-1741.238328578 -gdb_6397,CCC(C)OC(N)=O,2.96175,1.35721,1.09918,2.3269,68.34,-0.2646,0.0595,0.3241,1159.3083,0.163838,-402.261393,-402.251732,-402.250788,-402.296106,34.492,-1764.2484560991,-1775.071731331,-1785.741266858,-1638.653784767 -gdb_6398,CCC([NH3+])CC([O-])=O,4.60171,1.02353,0.88751,6.5322,68.37,-0.2451,0.032,0.2771,1304.6632,0.165579,-402.245231,-402.236307,-402.235363,-402.278977,32.601,-1754.1066556411,-1765.3924050061,-1776.061940533,-1627.905183106 -gdb_6399,CCC(O)CC(C)=O,4.21394,1.01793,0.92886,3.5297,72.33,-0.2377,-0.008,0.2297,1325.0861,0.173773,-386.167896,-386.15782,-386.156876,-386.203558,35.483,-1854.18241847,-1865.63445772,-1876.896989252,-1722.805879212 -gdb_6400,CCC(O)CC(N)=O,4.58102,1.01877,0.88437,3.6513,68.5,-0.2351,0.0364,0.2715,1313.677,0.16422,-402.243161,-402.233627,-402.232683,-402.277857,34.466,-1752.8077120111,-1763.710680886,-1774.380216413,-1627.202373026 -gdb_6401,CC[NH+](C)CC([O-])=O,4.33627,1.04047,1.0357,5.1864,68.72,-0.2437,0.0204,0.2642,1227.5663,0.164413,-402.22688,-402.217699,-402.216755,-402.261246,32.629,-1742.591237982,-1753.715717534,-1764.385253061,-1616.7788210271 -gdb_6402,C[NH2+]C(C)CC([O-])=O,3.2793,1.31002,0.99072,6.3591,68.55,-0.2451,0.032,0.2771,1187.6453,0.165037,-402.237918,-402.228883,-402.227939,-402.271819,32.528,-1749.517682324,-1760.7337781901,-1771.403313717,-1623.4134736841 -gdb_6403,COC(C)CC(C)=O,3.13137,1.26187,1.05471,1.9133,72.18,-0.2418,-0.0069,0.2349,1219.6651,0.172936,-386.159167,-386.148868,-386.147924,-386.195643,35.313,-1848.7048924091,-1860.0169971521,-1871.279528684,-1717.8391454771 -gdb_6404,COC(C)CC(N)=O,3.27968,1.30896,1.00382,4.1481,68.75,-0.234,0.0396,0.2736,1184.5049,0.163717,-402.232535,-402.222842,-402.221898,-402.267699,34.313,-1746.1398013771,-1756.9429963211,-1767.612531848,-1620.8281366041 -gdb_6405,NC(=O)CC(O)CO,3.30052,1.22371,0.9388,3.9023,61.06,-0.2363,0.033,0.2693,1190.8864,0.141041,-438.162444,-438.153239,-438.152295,-438.196831,33.095,-1565.823835209,-1575.155521548,-1584.639065065,-1453.139534043 -gdb_6406,[NH3+]C(CO)CC([O-])=O,4.80207,1.02313,0.89028,5.3843,61.18,-0.2494,0.0281,0.2775,1241.6908,0.142251,-438.167538,-438.158893,-438.157949,-438.201006,31.234,-1569.0203660551,-1578.703457434,-1588.187000951,-1455.7593841181 -gdb_6407,NCC([NH3+])CC([O-])=O,4.75029,1.02798,0.89581,6.8874,64.82,-0.2446,0.0331,0.2777,1264.2763,0.155072,-418.289301,-418.280563,-418.279619,-418.322791,31.89,-1633.1568059271,-1643.670091713,-1653.746631235,-1513.172065055 -gdb_6408,[NH3+]CC(O)CC([O-])=O,5.09226,1.03877,0.90453,7.0042,61.31,-0.251,0.028,0.279,1236.1378,0.142414,-438.170241,-438.161641,-438.160696,-438.203795,31.187,-1570.716522882,-1580.427852166,-1589.910768174,-1457.5095067191 -gdb_6409,CC(C)CC(C)CO,3.8494,0.89104,0.86909,1.2607,81.88,-0.2625,0.0775,0.34,1483.2479,0.221014,-351.415106,-351.404271,-351.403327,-351.450975,39.16,-2145.299531295,-2159.8301296991,-2173.464645251,-1987.5669865281 -gdb_6410,CC(C)CC(O)CO,4.17422,0.89703,0.87832,2.3526,74.72,-0.2554,0.0605,0.3159,1434.0297,0.198244,-387.345208,-387.335001,-387.334057,-387.380554,37.205,-1965.1046743641,-1978.251615423,-1990.700138965,-1820.1588804901 -gdb_6411,CC(C)OC(C)CO,2.93233,1.29372,1.04475,2.2924,75.16,-0.2467,0.0695,0.3162,1238.6475,0.197446,-387.343309,-387.333031,-387.332087,-387.378637,37.211,-1963.913034773,-1977.015422693,-1989.463946235,-1818.955945737 -gdb_6412,CC(O)CC(C)CO,3.28011,0.99307,0.91817,2.0022,74.69,-0.2592,0.0684,0.3276,1384.1454,0.197686,-387.342606,-387.332121,-387.331177,-387.37835,37.856,-1963.471895946,-1976.444389503,-1988.892913045,-1818.775850654 -gdb_6413,CC(O)CC(O)CO,4.72223,0.97602,0.84912,4.4538,68.1,-0.247,0.0526,0.2997,1360.1054,0.175157,-423.276529,-423.266819,-423.265875,-423.310991,35.622,-1785.674750904,-1797.3558309391,-1808.618362471,-1653.289177174 -gdb_6414,CCC(C)CC(C)C,3.71946,0.88556,0.86583,0.0392,89.05,-0.2943,0.0792,0.3736,1551.254,0.244501,-315.492776,-315.481721,-315.480777,-315.528973,40.391,-2330.371388174,-2346.5416675951,-2361.362175157,-2159.729728259 -gdb_6415,CCC(C)CC(C)O,3.8395,0.89368,0.8812,1.3703,82.05,-0.2612,0.0719,0.3331,1494.3755,0.221025,-351.41995,-351.409159,-351.408214,-351.456019,39.171,-2148.339184891,-2162.8973936911,-2176.531281734,-1990.7321419241 -gdb_6416,CCC(C)OC(C)C,2.60461,1.29502,1.0344,0.9905,82.38,-0.2428,0.0807,0.3235,1306.1697,0.220166,-351.420189,-351.409388,-351.408443,-351.456014,39.115,-2148.489159542,-2163.041093252,-2176.674981295,-1990.729004379 -gdb_6417,CCC(O)CC(C)C,4.03347,0.89654,0.87658,1.3154,82.13,-0.2613,0.0703,0.3316,1498.9312,0.220968,-351.421805,-351.411033,-351.410089,-351.457697,39.155,-2149.503214086,-2164.073345557,-2177.707861109,-1991.785102026 -gdb_6418,CCC(O)CC(C)O,4.17722,0.89799,0.89501,2.7638,75.15,-0.2575,0.0657,0.3232,1443.9935,0.197461,-387.34825,-387.337799,-387.336855,-387.383541,37.941,-1967.0135567421,-1980.007385605,-1992.455909147,-1822.033249873 -gdb_6419,COC(C)CC(C)C,3.01121,1.08959,0.98188,1.0119,82.46,-0.248,0.0798,0.3279,1378.8761,0.220478,-351.41154,-351.400683,-351.399739,-351.447931,38.804,-2143.061834201,-2157.578627407,-2171.213142959,-1985.656849132 -gdb_6420,COC(C)CC(C)O,3.25821,1.22274,0.95047,2.9969,75.59,-0.2442,0.0736,0.3179,1299.6129,0.197725,-387.342146,-387.331912,-387.330968,-387.377341,36.946,-1963.1832418061,-1976.3132401221,-1988.761763664,-1818.1426940731 -gdb_6421,CC1(CC(=N)O1)C#C,3.83134,1.55952,1.34912,2.6979,69.28,-0.2657,0.0137,0.2795,941.3807,0.11677,-362.632436,-362.624564,-362.62362,-362.664491,29.576,-1506.933370577,-1515.3256759431,-1523.62322745,-1406.668727539 -gdb_6422,CC1(CC(=N)O1)C#N,3.8524,1.57056,1.36015,3.246,64.05,-0.2875,-0.0067,0.2809,916.4584,0.10636,-378.736254,-378.728722,-378.727778,-378.768124,27.584,-1423.475928595,-1431.192406768,-1438.89696227,-1329.472570359 -gdb_6423,CC1(CC(=O)C1)C#C,4.06665,1.39993,1.26709,2.328,71.3,-0.2449,-0.0252,0.2198,989.8183,0.127444,-346.582379,-346.574203,-346.573259,-346.614943,30.842,-1624.126323908,-1633.2170467911,-1642.107594303,-1517.803708984 -gdb_6424,CC1(CC(=O)C1)C#N,4.0675,1.41091,1.27698,2.4594,66.07,-0.2642,-0.0415,0.2227,963.743,0.117196,-362.689651,-362.681824,-362.68088,-362.722054,28.73,-1542.8362980121,-1551.2568412831,-1559.55439279,-1442.7900281061 -gdb_6425,CC1(CC(=O)N1)C#C,3.73515,1.53049,1.31192,3.5383,68.12,-0.2515,0.022,0.2735,951.9095,0.11681,-362.653786,-362.645743,-362.644798,-362.686082,30.115,-1520.3306877271,-1528.615689054,-1536.912613052,-1420.217274358 -gdb_6426,CC1(CC(=O)O1)C#C,3.85318,1.5668,1.35131,4.0871,64,-0.2741,0.0056,0.2797,920.3766,0.10476,-382.536798,-382.529105,-382.528161,-382.568709,28.544,-1459.19060333,-1466.8066800631,-1474.511235565,-1365.5731631291 -gdb_6427,CC1(CC(=O)O1)C#N,3.88565,1.57516,1.36174,4.0862,58.92,-0.2983,-0.0151,0.2832,895.9679,0.094339,-398.639678,-398.632322,-398.631378,-398.671404,26.56,-1375.1445579061,-1382.082924919,-1389.194484416,-1287.788402507 -gdb_6428,C#CC1(CC(=O)C1)O,3.65538,1.52191,1.308,2.9844,63.98,-0.246,-0.0274,0.2185,935.575,0.103479,-382.505928,-382.497952,-382.497008,-382.538673,29.729,-1439.8194005,-1447.2578921861,-1454.962447688,-1346.7253028051 -gdb_6429,C1C(=O)CC1(C#N)O,4.2778,1.41007,1.289,1.7849,59.29,-0.2667,-0.0445,0.2222,925.912,0.093144,-398.61072,-398.603111,-398.602167,-398.643227,27.655,-1356.9731522841,-1363.75275952,-1370.864319017,-1270.1070814141 -gdb_6430,CC1(CC(=N)O1)C=O,4.53457,1.40419,1.29557,0.9009,63.68,-0.2637,-0.0472,0.2165,956.3744,0.116637,-399.812098,-399.804164,-399.803219,-399.844728,28.536,-1482.997039772,-1491.3498120711,-1499.646736069,-1382.837190737 -gdb_6431,CC1(CC(=O)C1)C=O,4.77025,1.28491,1.22217,0.2123,66.67,-0.2581,-0.0323,0.2258,1001.0455,0.127474,-383.762417,-383.754283,-383.753339,-383.795227,29.567,-1600.4259364871,-1609.542387239,-1618.432934751,-1494.0016651051 -gdb_6432,CC1(CC(=O)N1)C=O,4.60631,1.34925,1.25025,1.5338,63.14,-0.2584,-0.0414,0.217,971.524,0.116833,-399.834367,-399.826323,-399.825378,-399.867141,28.953,-1496.971037693,-1505.254784002,-1513.551708,-1396.9015499541 -gdb_6433,CC1(CC(=O)O1)C=O,3.5641,1.6221,1.37627,3.4829,58.15,-0.274,-0.0522,0.2217,903.3728,0.104589,-419.715147,-419.707385,-419.706441,-419.747773,27.495,-1434.4303532081,-1442.002504311,-1449.707059813,-1341.00555827 -gdb_6434,C1C(=O)CC1(C=O)O,4.55725,1.35847,1.26425,0.6571,59.34,-0.2552,-0.0496,0.2056,947.2085,0.103978,-419.690936,-419.683287,-419.682342,-419.723413,28.051,-1419.2377328091,-1426.8807924291,-1434.584720422,-1325.71943903 -gdb_6435,CC1(CC(O)C1)C#C,4.2836,1.38376,1.26896,1.4598,74.13,-0.2506,0.0529,0.3036,1011.1844,0.151747,-347.759915,-347.751373,-347.750429,-347.792307,32.835,-1735.189141818,-1745.8273018951,-1755.903841417,-1615.387633574 -gdb_6436,CC1(CC(O)C1)C#N,4.27167,1.39687,1.27913,4.1955,68.72,-0.2764,0.0335,0.3099,983.5979,0.141618,-363.868959,-363.860787,-363.859843,-363.901183,30.661,-1655.0110618701,-1664.9922200241,-1674.475763541,-1541.481506081 -gdb_6437,CC1CC(C)(C1)C#C,3.43569,1.43747,1.22509,0.6528,81.34,-0.2522,0.0583,0.3105,1089.6158,0.175097,-311.836593,-311.827666,-311.826722,-311.869522,34.206,-1919.638509769,-1931.8128118781,-1943.07534341,-1787.0590357581 -gdb_6438,CC1CC(C)(C1)C#N,3.48149,1.44112,1.23413,4.0472,75.91,-0.3004,0.0397,0.3401,1064.012,0.164901,-327.945925,-327.937335,-327.936391,-327.978761,32.084,-1839.641152413,-1851.1377448021,-1861.807280329,-1713.3806940321 -gdb_6439,CC1CC(C)(N1)C#N,4.18786,1.39253,1.2656,5.0378,72.34,-0.2426,0.0286,0.2712,1024.0903,0.153386,-343.985094,-343.976612,-343.975668,-344.017803,31.546,-1715.6158810901,-1726.291064198,-1736.36760372,-1595.6531030331 -gdb_6440,CC1CC(C)(O1)C#C,3.88192,1.45763,1.28332,1.646,74.3,-0.2501,0.0338,0.2839,1026.6932,0.150968,-347.763768,-347.755039,-347.754095,-347.796806,32.654,-1737.6069339951,-1748.1277498891,-1758.204289411,-1618.2107965651 -gdb_6441,CC1CC(C)(O1)C#N,3.87329,1.47213,1.29329,4.3279,68.97,-0.2742,0.0141,0.2883,1000.7953,0.140647,-363.870763,-363.862365,-363.861421,-363.903617,30.638,-1656.1430881061,-1665.9824292261,-1675.465972743,-1543.0088629871 -gdb_6442,CC1CC(N)(C1)C#N,3.59533,1.43312,1.23968,2.9447,72.6,-0.2649,0.0287,0.2936,1041.8177,0.154025,-343.990204,-343.981725,-343.980781,-344.022968,31.621,-1718.82245208,-1729.499517715,-1739.576057237,-1598.894187018 -gdb_6443,CC1CC(O)(C1)C#C,3.6357,1.42757,1.23346,1.1517,74.18,-0.2543,0.0331,0.2874,1048.5919,0.151421,-347.762193,-347.753514,-347.75257,-347.794927,33.009,-1736.6186073201,-1747.170798664,-1757.247338186,-1617.031707154 -gdb_6444,CC1CC(O)(C1)C#N,3.66127,1.4361,1.24432,3.2563,68.89,-0.2878,0.0129,0.3007,1022.3921,0.141125,-363.869053,-363.860741,-363.859797,-363.901634,30.924,-1655.0700477161,-1664.9633546101,-1674.446898127,-1541.76451264 -gdb_6445,CC1(CN(C1)C)C#N,3.78632,1.42313,1.24361,3.5525,73.41,-0.232,0.0296,0.2615,1036.9256,0.153348,-343.978804,-343.970391,-343.969447,-344.011361,30.946,-1711.66884948,-1722.3873307091,-1732.463870231,-1591.610690055 -gdb_6446,CN1CC(C1)(C#N)N,3.79876,1.43914,1.25653,2.301,70.08,-0.226,0.0261,0.252,1012.8633,0.142225,-360.020447,-360.012096,-360.011152,-360.05302,30.586,-1589.196035423,-1599.064241957,-1608.547785474,-1475.525290109 -gdb_6447,CN1CC(C1)(C#C)O,3.89624,1.42435,1.24973,1.6853,71.62,-0.2141,0.0318,0.2459,1021.6987,0.139529,-363.79243,-363.783849,-363.782904,-363.825103,31.97,-1606.988425609,-1616.712932582,-1626.19584859,-1493.740621361 -gdb_6448,CN1CC(C1)(C#N)O,3.90249,1.43491,1.25936,2.8292,66.42,-0.2313,0.0116,0.2429,995.516,0.129227,-379.898416,-379.890199,-379.889255,-379.930904,29.91,-1524.891423139,-1533.955163135,-1542.845710647,-1417.904903693 -gdb_6449,NC1(CC(O)C1)C#N,4.56216,1.40904,1.3054,1.6189,65.56,-0.2638,0.022,0.2858,949.0816,0.131366,-379.916063,-379.908357,-379.907413,-379.947757,29.504,-1535.965074462,-1545.3494715571,-1554.240019069,-1428.48031287 -gdb_6450,OC1CC(O)(C1)C#C,4.70429,1.40336,1.30595,2.2763,67.11,-0.2529,0.0263,0.2792,957.3127,0.128433,-383.686303,-383.678279,-383.677335,-383.718191,31.148,-1552.6637164611,-1561.849193203,-1570.739740715,-1445.660881781 -gdb_6451,OC1CC(O)(C1)C#N,4.68593,1.40826,1.30988,1.9213,61.85,-0.2719,0.0058,0.2777,933.8744,0.118033,-399.792012,-399.784305,-399.783361,-399.823801,29.152,-1470.3928939981,-1478.88811084,-1487.185662347,-1369.7053098941 -gdb_6452,CC1(CC(O)C1)C=O,4.23261,1.27584,1.1704,2.2392,68.39,-0.2512,-0.0216,0.2296,1060.9922,0.151642,-384.940192,-384.931603,-384.930659,-384.973216,31.754,-1711.6387290481,-1722.246768693,-1732.323308215,-1591.97778282 -gdb_6453,CC1CC(C)(C1)C=O,4.18499,1.26807,1.16822,2.8647,75.85,-0.2444,-0.0162,0.2282,1115.5915,0.174985,-349.016177,-349.007211,-349.006267,-349.049661,33.052,-1895.6532332621,-1907.8024350111,-1919.064966543,-1763.1660030741 -gdb_6454,CC1CC(C)(O1)C=O,3.55377,1.51656,1.31056,2.1106,68.64,-0.24,-0.0273,0.2127,1006.6836,0.15084,-384.944415,-384.935633,-384.934689,-384.978101,31.563,-1714.2886995551,-1724.7756299631,-1734.852169485,-1595.043164285 -gdb_6455,CC1CC(O)(C1)C=O,4.57645,1.2664,1.18548,2.5153,69.23,-0.264,-0.0341,0.2299,1070.6101,0.151987,-384.947771,-384.939453,-384.938509,-384.980372,31.239,-1716.394619759,-1727.1727143431,-1737.249253865,-1596.468237224 -gdb_6456,CN1CC(C1)(C=O)O,4.76775,1.28762,1.20642,2.5352,66.71,-0.2221,-0.0441,0.1781,1038.8192,0.140084,-400.976933,-400.968672,-400.967728,-401.009696,30.193,-1586.089865873,-1596.0145482171,-1605.498091734,-1472.642513763 -gdb_6457,OC1CC(O)(C1)C=O,4.67071,1.26821,1.18582,0.9996,61.82,-0.2636,-0.0394,0.2242,1017.2265,0.128533,-420.871345,-420.863367,-420.862423,-420.903637,29.979,-1532.1033840761,-1541.317098723,-1550.207646235,-1425.0980393601 -gdb_6458,CC1(CO)CC(=N)O1,3.70524,1.49012,1.33222,1.524,65.86,-0.2633,0.0234,0.2867,975.6033,0.14127,-401.004539,-400.996395,-400.995451,-401.037012,30.505,-1603.4128793271,-1613.410980224,-1622.894523741,-1489.783549607 -gdb_6459,CC1(CC(=O)C1)CO,3.56469,1.40805,1.2533,3.0958,68.32,-0.2386,-0.0164,0.2222,1023.0107,0.151322,-384.947906,-384.939262,-384.938317,-384.981124,32.083,-1716.479333474,-1727.052860124,-1737.128772137,-1596.940123992 -gdb_6460,CC1(CO)CC(=O)N1,3.86854,1.38015,1.26478,2.3286,64.91,-0.252,0.0242,0.2762,1004.361,0.141103,-401.022194,-401.013812,-401.012868,-401.054926,31.186,-1614.4915507221,-1624.340304477,-1633.8238479941,-1501.0247458331 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-gdb_6465,CCC1(C)CC(=O)O1,3.70058,1.44453,1.3029,4.2568,67.89,-0.2693,0.0152,0.2845,1017.5859,0.1523,-384.986329,-384.977926,-384.976982,-385.019128,31.137,-1740.5901117811,-1751.3148681001,-1761.391407622,-1620.7879760281 -gdb_6466,CCC1(CC(=O)C1)O,3.75182,1.35944,1.23152,3.2276,68.05,-0.24,-0.0194,0.2206,1045.709,0.150847,-384.953045,-384.944376,-384.943432,-384.986365,32.374,-1719.704102225,-1730.26194115,-1740.338480672,-1600.228898661 -gdb_6467,CC1(CC(=O)C1)OC,4.17341,1.33719,1.26301,3.051,68.52,-0.2407,-0.0195,0.2213,1030.7861,0.150655,-384.942274,-384.933653,-384.932709,-384.975392,31.893,-1712.9452027861,-1723.533162143,-1733.609701665,-1593.343242404 -gdb_6468,C1C(=O)CC1(CO)O,3.96546,1.37687,1.25679,3.7632,61.18,-0.2389,-0.019,0.2199,984.77,0.127926,-420.877294,-420.869091,-420.868147,-420.909989,30.635,-1535.8364351171,-1544.908960239,-1553.799507751,-1429.083976528 -gdb_6469,CC1(CO)CC(O)C1,3.68301,1.28872,1.17456,1.6259,70.83,-0.2539,0.0703,0.3242,1099.5284,0.175377,-386.125256,-386.11614,-386.115195,-386.158486,34.305,-1827.42543471,-1839.4798826,-1850.7417866231,-1694.522793564 -gdb_6470,CC1CC(C)(CO)C1,3.63631,1.2534,1.14746,1.5253,78.13,-0.2542,0.0679,0.3221,1169.9286,0.198982,-350.200217,-350.190833,-350.189889,-350.233907,35.421,-2010.7973697081,-2024.4613781831,-2036.909901725,-1865.068444602 -gdb_6471,CC1CC(C)(CO)O1,3.13338,1.58705,1.32129,2.5095,70.93,-0.2453,0.0751,0.3205,1030.0835,0.175587,-386.135248,-386.126348,-386.125404,-386.168556,33.384,-1833.6955046381,-1845.8854944721,-1857.148026004,-1700.8418091941 -gdb_6472,CC1CC(O)(CO)C1,3.23226,1.48368,1.26779,2.4545,70.54,-0.2551,0.0639,0.319,1050.3489,0.175639,-386.13046,-386.12151,-386.120566,-386.163569,33.966,-1830.6909915461,-1842.84960593,-1854.112137462,-1697.712421811 -gdb_6473,CCC1(C)CC(C)C1,3.56281,1.24437,1.14051,0.0582,85.35,-0.2738,0.0805,0.3543,1223.7619,0.222323,-314.277944,-314.268337,-314.267393,-314.311713,36.734,-2195.9049946,-2211.206801565,-2224.841317117,-2037.110704605 -gdb_6474,CCC1(C)CC(C)O1,3.20699,1.47581,1.26384,1.447,78.21,-0.2382,0.0812,0.3193,1109.5353,0.198527,-350.210711,-350.201326,-350.200381,-350.244573,35.16,-2017.3824491541,-2031.0458301201,-2043.493726153,-1871.7614555961 -gdb_6475,CCC1(C)CC(O)C1,3.68173,1.23618,1.13906,1.5755,77.68,-0.2538,0.0738,0.3276,1171.6744,0.199008,-350.202428,-350.193164,-350.192219,-350.23583,35.457,-2012.184792107,-2025.9241016621,-2038.371997695,-1866.2751444091 -gdb_6476,CCC1(O)CC(C)C1,3.9141,1.22681,1.15029,1.2887,78.35,-0.2509,0.0695,0.3204,1184.8659,0.198614,-350.206871,-350.197498,-350.196553,-350.240464,35.65,-2014.972814594,-2028.643725668,-2041.091621701,-1869.183021115 -gdb_6477,CCC1(O)CC(O)C1,3.01617,1.59168,1.30305,0.4385,70.82,-0.2475,0.072,0.3196,1029.0822,0.175272,-386.13109,-386.122102,-386.121157,-386.16408,34.3,-1831.086322216,-1843.221091258,-1854.482995281,-1698.03307891 -gdb_6478,CN1CC(C1)(CO)O,4.3665,1.25487,1.19351,2.0888,68.36,-0.2238,0.0701,0.2939,1087.4892,0.164365,-402.164617,-402.155924,-402.15498,-402.197573,32.591,-1703.5206451151,-1714.9513490591,-1725.620884586,-1576.82344047 -gdb_6479,COC1(C)CC(C)C1,3.71692,1.31195,1.19893,1.0913,78.68,-0.241,0.0835,0.3245,1147.6959,0.198497,-350.196777,-350.187468,-350.186524,-350.230177,35.151,-2008.638738748,-2022.349810398,-2034.79833394,-1862.727836032 -gdb_6480,COC1(C)CC(O)C1,2.95953,1.7886,1.4062,2.5419,71.12,-0.2464,0.0751,0.3215,977.3314,0.175392,-386.120977,-386.112216,-386.111272,-386.153618,33.53,-1824.740323699,-1837.0175372841,-1848.280068816,-1691.468079752 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-gdb_6493,CC1(CC([O-])=O)C[NH2+]1,3.69237,1.46184,1.28512,5.7108,64.32,-0.2519,0.0217,0.2735,989.4694,0.142236,-401.019797,-401.011809,-401.010865,-401.052387,29.654,-1612.987411649,-1623.0834039501,-1632.5669474671,-1499.4315004821 -gdb_6494,CC1(CC1)NC(=O)N,3.85115,1.34957,1.30081,3.6666,68.52,-0.2384,0.0546,0.293,1035.6588,0.153186,-381.152506,-381.143551,-381.142607,-381.18602,33.176,-1683.9925650351,-1694.3703088771,-1704.446848399,-1564.278908051 -gdb_6495,CC1(CC1)OC(=O)N,3.8354,1.4599,1.36654,2.2178,64.66,-0.2599,0.0568,0.3168,980.9576,0.140874,-401.035233,-401.026713,-401.025769,-401.068093,31.702,-1622.6736405731,-1632.435798086,-1641.9193416031,-1509.287156836 -gdb_6496,C1CC1(CC(=O)N)O,3.68453,1.44409,1.22299,4.1195,64.47,-0.2318,0.0392,0.271,1012.4928,0.140852,-401.017758,-401.009085,-401.00814,-401.051402,32.108,-1611.707920798,-1621.374069434,-1630.856985442,-1498.813404117 -gdb_6497,[NH3+]C1(CC([O-])=O)CC1,3.79831,1.42583,1.21884,6.2975,64.42,-0.2434,0.0321,0.2756,1012.2327,0.142397,-401.022328,-401.014375,-401.01343,-401.054859,30.028,-1614.5756369281,-1624.693592044,-1634.1765080521,-1500.9827027301 -gdb_6498,CC(C)CC1(CC1)C,3.30269,1.23795,1.09358,0.0583,85.22,-0.2591,0.0794,0.3385,1248.1553,0.221944,-314.270249,-314.260353,-314.259409,-314.304856,37.472,-2191.076312845,-2206.1967697091,-2219.831285261,-2032.807875392 -gdb_6499,CC(C)CC1(C)CO1,3.47299,1.22638,1.17732,1.7324,78.15,-0.2588,0.0812,0.3401,1182.9021,0.197856,-350.200285,-350.190619,-350.189675,-350.2345,35.873,-2010.8400403201,-2024.3270912571,-2036.775614799,-1865.4405574391 -gdb_6500,CC(C)CC1(CC1)O,3.50382,1.26372,1.07078,1.2295,78.42,-0.2459,0.0719,0.3178,1210.8894,0.198184,-350.19868,-350.189108,-350.188164,-350.232794,36.3,-2009.8328883751,-2023.378925158,-2035.8274487,-1864.3700270851 -gdb_6501,CC(C)OC1(CC1)C,3.29717,1.42932,1.14711,1.0507,78.84,-0.2397,0.0823,0.322,1153.4867,0.197291,-350.195954,-350.186235,-350.185291,-350.230443,36.333,-2008.122298841,-2021.5760918011,-2034.024615343,-1862.894753426 -gdb_6502,CC(O)CC1(C)CC1,3.49097,1.27495,1.07623,1.4856,78.64,-0.2555,0.0698,0.3253,1202.8406,0.198402,-350.199523,-350.189905,-350.188961,-350.233648,36.27,-2010.361878462,-2023.879049831,-2036.327573373,-1864.905919771 -gdb_6503,CC(O)CC1(C)CO1,3.55919,1.31309,1.10731,2.8061,71.29,-0.2588,0.0659,0.3247,1146.2479,0.174503,-386.126427,-386.117097,-386.116153,-386.160315,34.575,-1828.160247749,-1840.080408713,-1851.342940245,-1695.670507525 -gdb_6504,CC(O)CC1(O)CC1,3.82192,1.2773,1.18973,2.3275,70.99,-0.2457,0.0589,0.3046,1115.9598,0.175344,-386.127029,-386.117965,-386.117021,-386.160463,34.488,-1828.5380081671,-1840.625086525,-1851.887618057,-1695.763378857 -gdb_6505,CC1(C)CC1(C)C#C,2.84912,1.78501,1.36141,0.8193,82.19,-0.2352,0.056,0.2913,1009.4639,0.173766,-311.836502,-311.826969,-311.826025,-311.869636,36.151,-1919.58140645,-1931.3754381051,-1942.637969637,-1787.1305717841 -gdb_6506,CC1(C)CC1(C)C#N,2.84215,1.81704,1.37763,4.2379,76.54,-0.274,0.0378,0.3118,981.7486,0.163617,-327.945894,-327.936716,-327.935772,-327.978896,33.97,-1839.6216996341,-1850.7493167311,-1861.418852258,-1713.4654077471 -gdb_6507,CC1(C)CC1(N)C#N,2.86366,1.84311,1.39181,5.1168,72.84,-0.2456,0.0316,0.2772,956.071,0.152229,-343.986168,-343.976972,-343.976028,-344.019238,33.893,-1716.2898257561,-1726.5169674381,-1736.59350696,-1596.553578448 -gdb_6508,CC1(C)CC1(O)C#C,2.97799,1.79119,1.38658,1.0578,75.27,-0.2375,0.0364,0.2739,964.6419,0.149973,-347.760482,-347.751256,-347.750312,-347.793299,34.949,-1735.5449394211,-1745.7538833421,-1755.830422864,-1616.010122502 -gdb_6509,CC1(C)CC1(O)C#N,2.9684,1.82153,1.40278,3.6547,69.74,-0.2748,0.0173,0.2921,937.5135,0.139782,-363.867564,-363.858728,-363.857783,-363.900188,32.775,-1654.1356868151,-1663.700178993,-1673.183095001,-1540.8571346261 -gdb_6510,CC1(C)NC1(C)C#C,2.93719,1.80537,1.35489,1.1796,78.91,-0.2321,0.0387,0.2707,991.0022,0.162182,-327.88232,-327.872833,-327.871889,-327.915571,35.425,-1799.728442468,-1810.662159284,-1821.331694811,-1673.728400322 -gdb_6511,CC1(C)NC1(C)C#N,2.92257,1.84125,1.37173,3.1847,73.36,-0.2608,0.0187,0.2795,963.3178,0.151945,-343.989825,-343.9807,-343.979755,-344.022912,33.295,-1718.584626169,-1728.8563209901,-1738.932233003,-1598.859046514 -gdb_6512,CC1(C)OC1(C)C#C,3.01619,1.81163,1.34817,1.781,74.81,-0.2554,0.0291,0.2845,978.479,0.149181,-347.766259,-347.756816,-347.755872,-347.799577,34.813,-1739.170058914,-1749.2428333821,-1759.319372904,-1619.949624004 -gdb_6513,CC1(C)OC1(C)C#N,3.00391,1.84506,1.36357,4.0863,69.41,-0.2891,0.0086,0.2977,951.4057,0.138884,-363.872522,-363.863426,-363.862482,-363.905669,32.752,-1657.2468764371,-1666.648216275,-1676.131759792,-1544.296511455 -gdb_6514,CC1(N)CC1(N)C#N,2.91989,1.87309,1.4168,4.8344,69.2,-0.2378,0.0267,0.2645,925.9874,0.141008,-360.029114,-360.019889,-360.018945,-360.062338,33.671,-1594.634655926,-1603.954419594,-1613.437963111,-1481.372418971 -gdb_6515,CC1(N)CC1(O)C#N,3.02822,1.84714,1.42486,4.047,66.33,-0.2427,0.0108,0.2534,909.0151,0.128589,-379.909498,-379.900699,-379.899755,-379.942109,32.536,-1531.845477877,-1540.544007635,-1549.434555147,-1424.936142038 -gdb_6516,CC1(O)CC1(C)C#C,2.94782,1.80646,1.3912,2.0565,75.25,-0.2351,0.056,0.291,964.4054,0.149827,-347.759346,-347.750038,-347.749094,-347.792267,35.107,-1734.832089197,-1744.98957738,-1755.066116902,-1615.362533214 -gdb_6517,CC1(O)CC1(C)C#N,2.95116,1.83588,1.40859,5.424,69.69,-0.2743,0.0377,0.312,936.8576,0.139679,-363.868539,-363.859596,-363.858651,-363.901298,32.925,-1654.7475080901,-1664.244856805,-1673.727772813,-1541.553669616 -gdb_6518,CC1(O)CC1(N)C#N,2.9725,1.86025,1.42232,6.1713,65.95,-0.2475,0.0317,0.2792,911.8276,0.128213,-379.908296,-379.899279,-379.898335,-379.941223,32.89,-1531.0912120591,-1539.652944855,-1548.543492367,-1424.380169064 -gdb_6519,CC1(O)CC1(O)C#C,3.08784,1.80955,1.41536,1.9582,68.4,-0.2376,0.0373,0.2749,920.4401,0.12607,-383.682917,-383.673914,-383.67297,-383.715538,33.893,-1550.538970987,-1559.110116418,-1568.00066393,-1443.996100404 -gdb_6520,CC1(O)CC1(O)C#N,3.03011,1.85415,1.43457,3.7144,62.88,-0.2667,0.0155,0.2822,892.4291,0.115998,-399.79211,-399.783569,-399.782625,-399.82448,31.585,-1470.45438988,-1478.426264216,-1486.723815723,-1370.131388505 -gdb_6521,CC1(C)CC1(C)C=O,2.67319,1.93027,1.38406,2.718,76.61,-0.2452,-0.0217,0.2234,986.1441,0.174021,-349.017117,-349.007684,-349.00674,-349.050498,34.787,-1896.243091722,-1908.0992467681,-1919.3617783,-1763.6912281071 -gdb_6522,CC1(C)CC1(O)C=O,2.77183,1.94542,1.41073,2.2291,69.75,-0.245,-0.0277,0.2173,939.3203,0.150433,-384.942948,-384.933976,-384.933032,-384.975597,33.545,-1713.3681438521,-1723.73584755,-1733.812387072,-1593.4718817491 -gdb_6523,CC1(C)NC1(C)C=O,2.7467,1.96367,1.38722,2.3083,73.38,-0.2478,-0.034,0.2138,964.9242,0.162756,-365.063781,-365.0545,-365.053555,-365.09711,33.876,-1776.921000354,-1787.9833565151,-1798.652264533,-1650.713880238 -gdb_6524,CC1(C)OC1(C)C=O,2.79999,1.96427,1.37592,3.4841,69.38,-0.2512,-0.0365,0.2147,955.8103,0.149176,-384.942718,-384.933257,-384.932313,-384.976575,33.607,-1713.2238167821,-1723.284668579,-1733.361208101,-1594.085585551 -gdb_6525,CC1(O)CC1(C)C=O,3.13968,1.6531,1.35339,4.268,69.57,-0.2401,-0.0109,0.2291,975.4653,0.15032,-384.943519,-384.934358,-384.933414,-384.976687,33.678,-1713.726451491,-1723.975555988,-1734.05209551,-1594.155866559 -gdb_6526,CC1(O)CC1(O)C=O,3.30198,1.6745,1.393,3.3807,63.51,-0.2472,-0.0294,0.2178,925.8616,0.126955,-420.872193,-420.863595,-420.862651,-420.9047,32.016,-1532.635511708,-1541.460170775,-1550.350718287,-1425.765081427 -gdb_6527,CC1(C)CC1(C)CO,3.10978,1.50172,1.23339,1.3621,78.9,-0.2563,0.0737,0.33,1097.9562,0.197664,-350.19522,-350.185139,-350.184195,-350.229284,37.407,-2007.6617072351,-2020.8883419371,-2033.336865479,-1862.1674704951 -gdb_6528,CC1(C)CC1(O)CO,2.731,1.66756,1.42455,1.9339,71.4,-0.2354,0.0535,0.289,1002.7642,0.174727,-386.127471,-386.118083,-386.117139,-386.160731,35.563,-1828.8153671451,-1840.6991325871,-1851.961664119,-1695.9315512691 -gdb_6529,CC1(C)NC1(C)CO,3.17609,1.53372,1.24272,2.8201,75.52,-0.2309,0.0658,0.2967,1073.7521,0.186231,-366.240842,-366.230831,-366.229887,-366.275089,36.632,-1887.685751489,-1900.0671315681,-1911.922659105,-1748.683722863 -gdb_6530,CC1(C)OC1(C)CO,3.18304,1.58263,1.26756,2.2028,71.23,-0.2554,0.0796,0.335,1045.4109,0.173771,-386.131731,-386.121948,-386.121004,-386.16587,35.72,-1831.4885554851,-1843.124454872,-1854.386986404,-1699.15632002 -gdb_6531,CC1(O)CC1(C)CO,3.18143,1.52717,1.26236,2.7535,71.41,-0.2517,0.0698,0.3214,1045.5099,0.174193,-386.125075,-386.115443,-386.114499,-386.158498,36.147,-1827.311855581,-1839.042508827,-1850.305040359,-1694.530323672 -gdb_6532,CC1(O)CC1(O)CO,3.38643,1.54613,1.29459,1.2892,64.83,-0.2364,0.065,0.3015,996.4667,0.150523,-422.052499,-422.043161,-422.042217,-422.08567,34.875,-1645.4365295481,-1655.5739374431,-1665.650476965,-1525.611803471 -gdb_6533,CCC1(C)CC1(C)C,3.03237,1.48358,1.21817,0.1044,85.86,-0.25,0.08,0.33,1154.9774,0.221164,-314.273329,-314.263039,-314.262095,-314.307733,38.642,-2193.009040565,-2207.8822588831,-2221.516774435,-2034.613218785 -gdb_6534,CCC1(C)CC1(C)O,3.12141,1.50103,1.23786,1.2928,78.79,-0.2446,0.0728,0.3174,1103.8271,0.197515,-350.201487,-350.191572,-350.190628,-350.235257,37.48,-2011.594306138,-2024.9251073341,-2037.373630876,-1865.915581752 -gdb_6535,CCC1(C)OC1(C)C,3.07057,1.57859,1.25743,1.6925,78.52,-0.252,0.0823,0.3342,1098.5945,0.196757,-350.208686,-350.198497,-350.197553,-350.243154,37.352,-2016.111743429,-2029.270607159,-2041.719130701,-1870.871020325 -gdb_6536,CCC1(O)CC1(C)C,3.18893,1.49916,1.24532,1.2618,78.85,-0.2476,0.0713,0.3189,1106.6284,0.19741,-350.202923,-350.192962,-350.192018,-350.236765,37.53,-2012.495409062,-2025.7973448441,-2038.245868386,-1866.861865324 -gdb_6537,CCC1(O)CC1(C)O,3.26875,1.51498,1.26467,2.38,71.31,-0.2286,0.0578,0.2864,1056.7282,0.173923,-386.130818,-386.121307,-386.120363,-386.16425,36.018,-1830.915639768,-1842.722221603,-1853.984753135,-1698.13975544 -gdb_6538,COC1(C)CC1(C)C,3.04358,1.63666,1.31628,1.0051,79.15,-0.2422,0.083,0.3252,1065.9239,0.196959,-350.192494,-350.182459,-350.181515,-350.226407,37.163,-2005.951117701,-2019.206617817,-2031.655141359,-1860.362127102 -gdb_6539,COC1(C)CC1(C)O,3.11629,1.65967,1.33803,1.6159,72.08,-0.2393,0.0772,0.3165,1016.1615,0.173229,-386.11928,-386.109543,-386.108599,-386.15283,36.065,-1823.6754409261,-1835.340205727,-1846.602737259,-1690.9736026601 -gdb_6540,CC1(CC1)C(C)(C)C,2.57342,1.77311,1.54837,0.1178,84.12,-0.262,0.0775,0.3395,1029.1931,0.221507,-314.268767,-314.259018,-314.258074,-314.302225,38.391,-2190.1463445071,-2205.3590451941,-2218.993560746,-2031.1568992131 -gdb_6541,CC(C)(C)C1(C)CO1,2.63194,1.8273,1.57854,1.6738,77.01,-0.258,0.0784,0.3364,983.8126,0.197458,-350.198055,-350.188484,-350.18754,-350.231446,36.796,-2009.4406952501,-2022.9873595421,-2035.435883084,-1863.5241449531 -gdb_6542,CC(C)(C)C1(CC1)O,2.65097,1.80856,1.59294,1.2321,77.25,-0.236,0.0687,0.3046,979.964,0.196969,-350.19542,-350.185467,-350.184523,-350.229764,37.757,-2007.7872090351,-2021.0941648891,-2033.542688431,-1862.468674815 -gdb_6543,CC1(CC1)C(C)(C)O,2.64262,1.8166,1.57333,1.3504,77.36,-0.2581,0.067,0.3251,983.2897,0.197653,-350.199021,-350.18938,-350.188436,-350.232556,37.396,-2010.0468689441,-2023.5496076061,-2035.998131148,-1864.220679943 -gdb_6544,CC(C)(O)C1(C)CN1,2.66934,1.85441,1.61641,2.7424,73.82,-0.2318,0.0592,0.291,953.1646,0.186556,-366.246793,-366.237271,-366.236327,-366.280058,36.455,-1891.4200575481,-1904.108289528,-1915.963817065,-1751.801815084 -gdb_6545,CC(C)(O)C1(C)CO1,2.70154,1.87262,1.63017,1.7967,70,-0.2586,0.078,0.3367,933.5274,0.174114,-386.133379,-386.12421,-386.123266,-386.166228,35.261,-1832.522690317,-1844.54388023,-1855.806411762,-1699.380968242 -gdb_6546,CC(C)(C1(CC1)O)O,2.72919,1.83102,1.60751,2.1837,70.18,-0.2514,0.06,0.3114,937.4486,0.174286,-386.12937,-386.120232,-386.119288,-386.162123,35.836,-1830.0070067361,-1842.047649428,-1853.31018096,-1696.805043797 -gdb_6547,CC(C)(C)C1CC1O,2.94123,1.57277,1.40439,1.4205,77.96,-0.2544,0.0727,0.3272,1040.5242,0.198227,-350.193038,-350.18355,-350.182606,-350.226211,36.788,-2006.2924825971,-2019.8912301361,-2032.339753678,-1860.239135338 -gdb_6548,CC(C)(O)C1CC1O,3.04666,1.63741,1.4636,2.93,70.59,-0.2482,0.0633,0.3115,979.3098,0.174892,-386.1248,-386.115702,-386.114758,-386.157562,35.337,-1827.1392906061,-1839.205033658,-1850.46756519,-1693.942975248 -gdb_6549,CC1CC1C(C)(C)C,2.88194,1.48166,1.32985,0.0785,85.09,-0.2609,0.0757,0.3366,1119.6065,0.221698,-314.267222,-314.257305,-314.256361,-314.301223,38.116,-2189.176843102,-2204.284122277,-2217.918637829,-2030.528135195 -gdb_6550,CC1CC1C(C)(C)O,2.98803,1.56095,1.37829,1.4006,78.09,-0.2598,0.0652,0.3251,1055.8218,0.197938,-350.200753,-350.191051,-350.190107,-350.234387,37.026,-2011.1337145321,-2024.5981751451,-2037.046698687,-1865.3696489221 -gdb_6551,CC1NC1C(C)(C)O,3.04908,1.56015,1.40281,2.4895,74.77,-0.2438,0.0682,0.3119,1030.9142,0.186463,-366.240648,-366.231008,-366.230064,-366.274326,36.302,-1887.564014743,-1900.178200661,-1912.033728198,-1748.204933496 -gdb_6552,CC1OC1C(C)(C)C,3.02527,1.49137,1.35713,1.6819,78.14,-0.2541,0.0777,0.3317,1076.4398,0.197588,-350.196555,-350.186809,-350.185865,-350.230462,36.548,-2008.49943175,-2021.936281967,-2034.384805509,-1862.906676097 -gdb_6553,CC1OC1C(C)(C)O,3.11903,1.5458,1.39685,2.6939,71.25,-0.2522,0.062,0.3142,1022.7942,0.173846,-386.126141,-386.116718,-386.115774,-386.159703,35.355,-1827.9807801751,-1839.842582802,-1851.105114334,-1695.286472017 -gdb_6554,CN1CC1C(C)(C)C,2.95614,1.52968,1.37714,1.2193,82.03,-0.2154,0.0749,0.2903,1076.1004,0.209867,-330.297738,-330.287947,-330.287003,-330.331673,37.189,-2059.721736402,-2074.018901458,-2087.060421005,-1907.408986868 -gdb_6555,CN1CC1C(C)(C)O,3.05627,1.5854,1.42621,1.1225,74.98,-0.2198,0.0675,0.2873,1017.1286,0.186,-366.227436,-366.217789,-366.216844,-366.26118,36.196,-1879.273365835,-1891.88315919,-1903.738059218,-1739.955700182 -gdb_6556,CC(C)(C)CC1CC1,3.54607,1.16525,1.13189,0.0972,85.12,-0.2681,0.0774,0.3454,1241.9936,0.221788,-314.270457,-314.260655,-314.259711,-314.30457,37.55,-2191.2068347171,-2206.386277427,-2220.020792979,-2032.6284078181 -gdb_6557,CC(C)(C)CC1CO1,3.67768,1.20028,1.17266,1.6563,78.29,-0.2623,0.0756,0.3379,1176.5515,0.19781,-350.194138,-350.184547,-350.183603,-350.228285,35.825,-2006.9827424971,-2020.5168566091,-2032.965380151,-1861.5405890041 -gdb_6558,CC(C)(C)CN1CC1,3.60625,1.23514,1.19412,1.015,82.39,-0.2301,0.0791,0.3093,1179.504,0.210183,-330.305632,-330.296063,-330.295119,-330.339322,36.404,-2064.6752924481,-2079.1117645021,-2092.153284049,-1912.208803209 -gdb_6559,CC(C)(C)OC1CC1,3.59077,1.28607,1.24674,1.0589,78.76,-0.2347,0.0815,0.3162,1140.0245,0.197238,-350.192582,-350.182967,-350.182023,-350.22676,36.401,-2006.0063384931,-2019.5253923891,-2031.973915931,-1860.5836377791 -gdb_6560,CC(C)(CC1CC1)O,3.72309,1.18019,1.13491,1.2746,78.17,-0.2566,0.0662,0.3228,1197.5305,0.198075,-350.20077,-350.191178,-350.190234,-350.23459,36.469,-2011.144382185,-2024.677868788,-2037.12639233,-1865.4970332491 -gdb_6561,CC(C)(O)CC1CO1,3.83606,1.29954,1.28122,2.8969,71.1,-0.2514,0.0746,0.326,1076.3579,0.17481,-386.126295,-386.117241,-386.116297,-386.159558,34.228,-1828.0774165611,-1840.170770009,-1851.433301541,-1695.195483212 -gdb_6562,CC(C)(CN1CC1)O,3.82205,1.26117,1.2026,2.6354,75.47,-0.2429,0.0807,0.3237,1129.4988,0.186923,-366.238067,-366.228869,-366.227925,-366.271467,34.915,-1885.9444140141,-1898.83595891,-1910.691486447,-1746.410885265 -gdb_6563,CC12CC(C)(C1)C2O,3.00294,1.93239,1.48631,1.4211,75.72,-0.2441,0.0731,0.3172,947.9906,0.175885,-348.968632,-348.960169,-348.959225,-349.000683,32.907,-1865.8183178571,-1878.2831566331,-1889.545688165,-1732.431867272 -gdb_6564,CC12CC(C)(O1)C2O,3.11622,2.05274,1.57023,1.6413,68.61,-0.2444,0.0884,0.3328,886.688,0.151878,-384.893371,-384.885324,-384.88438,-384.925065,31.226,-1682.2581301591,-1693.2062796821,-1703.282819204,-1561.7625969611 -gdb_6565,CC12CC(O)(C1)C2O,3.08967,1.98908,1.52458,1.3698,68.21,-0.2568,0.0739,0.3307,890.4348,0.15256,-384.896263,-384.88814,-384.887196,-384.927979,31.575,-1684.072886187,-1694.9733450261,-1705.049884548,-1563.591158187 -gdb_6566,CC1C2(C)CC1(C)C2,2.88523,1.9259,1.45864,0.1144,83.2,-0.2773,0.0905,0.3678,995.4561,0.199454,-313.040661,-313.031951,-313.031007,-313.072937,34.071,-2047.350396467,-2061.4379735171,-2073.886497059,-1900.9901973071 -gdb_6567,CC1C2(C)CC1(C)O2,2.81646,2.03696,1.49473,1.7713,75.82,-0.2258,0.089,0.3148,954.0115,0.174785,-348.960611,-348.95197,-348.951026,-348.992915,33.169,-1860.785068168,-1873.1382103421,-1884.400741874,-1727.55737736 -gdb_6568,CC1C2(C)CC1(O)C2,2.91858,1.97379,1.48641,1.2576,75.58,-0.2529,0.0822,0.3351,942.5769,0.176089,-348.96759,-348.959196,-348.958252,-348.999587,32.816,-1865.164453479,-1877.6725903761,-1888.935121908,-1731.7441174081 -gdb_6569,CC1C2(O)CC1(O)C2,2.95318,2.02167,1.51327,2.3124,68.01,-0.2432,0.0707,0.3139,891.1229,0.152614,-384.891225,-384.88314,-384.882195,-384.922941,31.611,-1680.9114958451,-1691.835800026,-1701.9117120391,-1560.429767845 -gdb_6570,OC1C2(O)CC1(O)C2,3.05804,2.02842,1.53846,3.9015,60.58,-0.2472,0.062,0.3093,846.0621,0.128802,-420.816105,-420.808199,-420.807255,-420.847728,30.541,-1497.4397869161,-1506.698682211,-1515.589229723,-1390.014638679 -gdb_6571,CC1(C)CC2(O)CC12,3.56145,1.67018,1.44576,1.1243,74.87,-0.2461,0.0821,0.3282,963.7709,0.175615,-348.980105,-348.971709,-348.970765,-349.011952,33.309,-1873.017728614,-1885.524610493,-1896.787142025,-1739.5032661931 -gdb_6572,CC1(O)CC2(O)CC12,3.72198,1.67128,1.46204,2.3762,67.9,-0.243,0.076,0.3191,921.329,0.151613,-384.906779,-384.898559,-384.897615,-384.938519,32.341,-1690.671770831,-1701.511361297,-1711.587900819,-1570.205103047 -gdb_6573,CC12CC(C)(C)C1N2,3.60229,1.64745,1.43749,1.5002,78.54,-0.2436,0.0792,0.3228,994.3861,0.187806,-329.102455,-329.093867,-329.092923,-329.134562,33.65,-1937.5225162691,-1950.7974691641,-1962.652996701,-1797.4336420551 -gdb_6574,CC12CC(C)(C)C1O2,3.70644,1.65017,1.44749,1.7947,74.99,-0.2426,0.0906,0.3332,977.807,0.17488,-348.98556,-348.977027,-348.976083,-349.017645,33.136,-1876.4407902091,-1888.8617033551,-1900.124234887,-1743.0756749301 -gdb_6575,CC12CC(C)(O)C1N2,3.74743,1.66652,1.46002,2.701,71.44,-0.2418,0.0692,0.311,947.1848,0.164271,-365.032012,-365.023676,-365.022732,-365.063971,32.431,-1756.9856669331,-1768.6410190991,-1779.310554626,-1629.918859487 -gdb_6576,CC12CC(C)(O)C1O2,3.83864,1.6634,1.46394,3.0926,67.91,-0.2422,0.0717,0.3139,933.163,0.150967,-384.909452,-384.901086,-384.900142,-384.941485,32.093,-1692.349102388,-1703.0970765401,-1713.173616062,-1572.0662947411 -gdb_6577,CC12CC1C(C)(C)C2,3.48852,1.65197,1.42692,0.2618,82.29,-0.2415,0.0876,0.3291,1014.9057,0.1992,-313.057711,-313.049014,-313.04807,-313.089857,34.456,-2058.049424917,-2072.1451595841,-2084.593683126,-1911.607649587 -gdb_6578,CC12CC1C(C)(C)O2,3.50896,1.79611,1.51791,1.4743,75.14,-0.2258,0.0902,0.3161,946.7864,0.174706,-348.984114,-348.975554,-348.97461,-349.016189,33.321,-1875.533412195,-1887.9373825981,-1899.19991413,-1742.1620218261 -gdb_6579,CC12CC1C(C)(O)C2,3.6153,1.66965,1.44648,1.4305,75.21,-0.2438,0.0759,0.3197,968.1182,0.175565,-348.98706,-348.978607,-348.977663,-349.019042,33.304,-1877.382053709,-1889.8531675751,-1901.115699107,-1743.9523050031 -gdb_6580,CC12CC(C)(C1)C=C2,4.04295,1.80279,1.56822,0.1252,79.64,-0.2201,0.0179,0.238,916.9919,0.176988,-311.849412,-311.841805,-311.840861,-311.880401,31.137,-1927.68254764,-1940.6851616291,-1951.947693161,-1793.8857061691 -gdb_6581,CC12CC(C)(O1)C=C2,4.0199,1.94217,1.652,1.5536,71.88,-0.2288,0.0055,0.2343,859.872,0.152596,-347.773085,-347.765623,-347.764679,-347.804028,29.964,-1743.453435348,-1754.7693051451,-1764.845844667,-1622.7426665631 -gdb_6582,CC12CC(O)(C1)C=C2,4.10219,1.83805,1.59612,1.3153,72.01,-0.2262,0.0122,0.2384,864.6361,0.153439,-347.774686,-347.76737,-347.766426,-347.805412,29.967,-1744.458077257,-1755.8655633681,-1765.94210289,-1623.611139019 -gdb_6583,OC12CC(O)(C1)C=C2,4.16817,1.8728,1.62445,1.4252,64.49,-0.2318,0.0065,0.2383,813.1261,0.129857,-383.69874,-383.691735,-383.690791,-383.72917,28.787,-1560.468045894,-1570.292954307,-1579.183501819,-1452.550303092 -gdb_6584,CC12CC(C)(C1)CC2,3.73806,1.75908,1.51566,0.0346,82,-0.2797,0.0844,0.3641,963.9624,0.201483,-313.081152,-313.073331,-313.072387,-313.112332,32.167,-2072.758863386,-2087.4042959371,-2099.852819479,-1925.710914362 -gdb_6585,CC12CC(C)(C1)OC2,4.02114,1.78394,1.5676,1.5667,74.95,-0.2326,0.0862,0.3189,915.1661,0.177197,-349.000957,-348.993309,-348.992364,-349.032071,30.861,-1886.1025462821,-1899.0788048931,-1910.340708916,-1752.128119764 -gdb_6586,CC12CC(C)(CC1)O2,3.71605,1.89498,1.59852,1.4744,74.64,-0.2375,0.0891,0.3266,905.5283,0.177082,-349.009156,-349.001431,-349.000486,-349.040363,31.067,-1891.2474925731,-1904.1754329911,-1915.437337014,-1757.3314243921 -gdb_6587,CC12CC(O)(C1)CC2,3.79877,1.78986,1.54038,1.3436,74.44,-0.2492,0.0779,0.3271,911.7744,0.178026,-349.006908,-348.999369,-348.998425,-349.037851,30.978,-1889.836852341,-1902.8815094331,-1914.144040965,-1755.755121784 -gdb_6588,CC12CC(O)(C1)CO2,4.07504,1.81771,1.59394,1.2012,67.49,-0.2382,0.0633,0.3015,863.2413,0.153631,-384.924622,-384.917269,-384.916325,-384.955467,29.683,-1701.8684139181,-1713.252054687,-1723.328594209,-1580.840125579 -gdb_6589,OC12CC(O)(C1)CC2,3.86299,1.82039,1.56564,1.7944,67.02,-0.2517,0.0748,0.3265,860.2554,0.154449,-384.93177,-384.924517,-384.923572,-384.962463,29.816,-1706.35384825,-1717.800239919,-1727.876151932,-1585.230178543 -gdb_6590,CC12CC(C1)(C2)C#C,5.99331,1.29239,1.29233,0.9144,80.59,-0.2546,0.0486,0.3032,1017.9936,0.153213,-310.597351,-310.589724,-310.588779,-310.6287,30.314,-1769.854621505,-1781.067579826,-1791.143491839,-1649.654645046 -gdb_6591,CC12CC(C1)(C2)C#N,5.97571,1.30046,1.30038,4.571,74.73,-0.3058,0.0285,0.3343,990.2457,0.143055,-326.704911,-326.697639,-326.696695,-326.736109,28.183,-1688.745318201,-1699.2918619641,-1708.775405481,-1574.8279618501 -gdb_6592,CC12CC(C1)(N2)C#N,6.06146,1.3334,1.33167,4.7453,71.22,-0.2587,0.011,0.2697,959.778,0.131341,-342.736903,-342.729696,-342.728752,-342.768072,27.616,-1560.216414785,-1569.9145663801,-1578.805113892,-1452.6582346401 -gdb_6593,CC12CC(C1)(O2)C#C,6.09886,1.35453,1.3538,1.9095,73.17,-0.2368,0.019,0.2558,960.7854,0.128257,-346.510242,-346.502673,-346.501729,-346.541593,29.445,-1578.8597071751,-1588.3313280211,-1597.221875533,-1471.775923834 -gdb_6594,CC12CC(C1)(O2)C#N,6.08868,1.36311,1.36193,4.9278,67.43,-0.2606,-0.0031,0.2575,934.2847,0.117956,-362.614035,-362.606812,-362.605868,-362.645227,27.395,-1495.3865774681,-1504.1861361751,-1512.483687682,-1394.580394163 -gdb_6595,OC12CC(C1)(C2)C#C,6.1086,1.31296,1.31128,1.2893,72.77,-0.2504,0.0456,0.2961,960.2791,0.129656,-346.523813,-346.51649,-346.515545,-346.554874,29.145,-1587.3756318141,-1597.001619874,-1605.8915398769,-1480.109870863 -gdb_6596,OC12CC(C1)(C2)C#N,6.09174,1.32198,1.32038,4.1323,67.14,-0.2813,0.0251,0.3064,932.5324,0.119544,-362.630793,-362.62385,-362.622906,-362.661672,26.956,-1505.90237329,-1514.8776345171,-1523.175186024,-1404.899779668 -gdb_6597,CC12CC(C1)(C2)C=O,5.40943,1.31764,1.28653,2.9887,74.16,-0.2441,-0.0251,0.219,1009.6468,0.153162,-347.77245,-347.764743,-347.763799,-347.804502,29.15,-1743.054967133,-1754.2170972251,-1764.293636747,-1623.0401058291 -gdb_6598,CC12CC(C1)(O2)C=O,5.72256,1.35489,1.33545,2.7311,66.6,-0.2474,-0.0393,0.2081,958.6052,0.127922,-383.686205,-383.678417,-383.677473,-383.718889,28.469,-1552.602220579,-1561.9357894451,-1570.826336957,-1446.098883063 -gdb_6599,OC12CC(C1)(C2)C=O,5.49273,1.33977,1.30551,3.4648,66.87,-0.2512,-0.0279,0.2233,951.3944,0.129772,-383.699312,-383.691976,-383.691032,-383.730977,27.855,-1560.8269810421,-1570.4441839761,-1579.334731488,-1453.684211855 -gdb_6600,CC12CC(CO)(C1)C2,4.95041,1.2998,1.2526,1.226,76.41,-0.2621,0.0758,0.3379,1063.4004,0.176749,-348.959029,-348.95076,-348.949816,-348.991415,31.734,-1859.79234893,-1872.3789244521,-1883.641455984,-1726.6161138601 -gdb_6601,CC12CC(CO)(C1)O2,4.77014,1.42082,1.34734,2.3296,68.67,-0.2391,0.0798,0.3189,983.3928,0.152453,-384.879977,-384.871993,-384.871049,-384.912024,30.572,-1673.8532746131,-1684.840957203,-1694.917496725,-1553.579252092 -gdb_6602,CCC12CC(C)(C1)C2,4.79503,1.28701,1.24006,0.0175,83.23,-0.2839,0.0915,0.3754,1119.1476,0.200188,-313.039774,-313.031296,-313.030352,-313.072311,33.022,-2046.7937959841,-2061.0269551221,-2073.475478664,-1900.5973766731 -gdb_6603,CCC12CC(C)(C1)O2,4.70648,1.3872,1.3197,1.6064,75.95,-0.2269,0.0953,0.3222,1046.2498,0.175519,-348.959036,-348.950651,-348.949707,-348.991478,32.164,-1859.7967414931,-1872.3105259711,-1883.573057503,-1726.655646927 -gdb_6604,CCC12CC(O)(C1)C2,4.86825,1.30427,1.25651,1.4238,75.47,-0.2547,0.0826,0.3373,1060.3653,0.17682,-348.966476,-348.958347,-348.957403,-348.998661,31.772,-1864.4654084531,-1877.1398352351,-1888.402366767,-1731.1630440741 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-gdb_6725,CN=COCC(=O)N,5.78466,0.96533,0.86015,4.9727,66.74,-0.2381,0.0091,0.2472,1317.6493,0.128447,-417.079143,-417.069881,-417.068936,-417.114159,31.559,-1501.623389419,-1510.030755001,-1518.920675004,-1395.967189053 -gdb_6726,NC=[NH+]CCC([O-])=O,4.02345,1.22534,0.98209,8.4577,65.99,-0.2261,0.0118,0.2378,1140.5843,0.130057,-417.07175,-417.063379,-417.062435,-417.105068,29.963,-1496.984215382,-1505.950691483,-1514.841238995,-1390.262504734 -gdb_6727,CC(C)COC=NC,6.46703,0.7444,0.69868,2.7327,80.85,-0.2455,0.0276,0.2731,1691.0948,0.185874,-366.267864,-366.25756,-366.256616,-366.304176,35.58,-1904.642299687,-1916.839819629,-1928.695347166,-1766.936077146 -gdb_6728,CN=COCC(C)O,4.96546,0.81493,0.78792,1.7161,72.87,-0.2452,0.0259,0.2712,1514.7629,0.162435,-402.191608,-402.181674,-402.18073,-402.227245,34.361,-1720.457740534,-1731.109705809,-1741.779241336,-1595.442887518 -gdb_6729,CC(=O)CC#CCO,7.24524,0.71329,0.67055,1.4808,71.02,-0.2421,-0.0139,0.2282,1642.6127,0.126325,-383.720626,-383.71064,-383.709695,-383.758488,32.541,-1574.201707868,-1582.156011952,-1591.045931955,-1470.947611954 -gdb_6730,CCC#CCC(=O)C,5.46107,0.80677,0.72272,2.2758,77.92,-0.239,-0.0111,0.2279,1595.3131,0.14998,-347.80625,-347.796026,-347.795082,-347.846095,33.781,-1764.264771333,-1773.8474612721,-1783.924000794,-1649.1400876661 -gdb_6731,CCC#CCC(=O)N,5.5713,0.80962,0.72747,3.1693,74,-0.2386,0.0297,0.2682,1551.4232,0.139901,-363.876143,-363.86615,-363.865205,-363.914812,33.42,-1659.5190865261,-1668.3575507911,-1677.840466799,-1550.0338262421 -gdb_6732,C(C#CCO)C(=O)N,6.4966,0.73016,0.69436,2.1294,67.02,-0.24,0.0261,0.2661,1572.6991,0.116335,-399.790563,-399.780833,-399.779889,-399.828119,32.1,-1469.4836334571,-1476.709399592,-1485.006951099,-1372.414893756 -gdb_6733,[NH3+]CC#CCC([O-])=O,2.77431,0.74505,0.58914,1.725,72.36,-0.2359,-0.0456,0.1903,1801.5819,0.108739,-399.803754,-399.790444,-399.7895,-399.848588,38.699,-1477.7611046761,-1482.7403885911,-1491.037940098,-1385.2593754771 -gdb_6734,CC(C)CC#CCO,5.2789,0.70841,0.67897,1.2012,81.13,-0.2412,0.0371,0.2783,1723.5303,0.174199,-348.978111,-348.967712,-348.966768,-349.015422,35.906,-1871.7664756681,-1883.0164570201,-1894.278988552,-1741.6807224231 -gdb_6735,CC(O)CC#CCO,6.10889,0.69735,0.65874,1.2913,74.09,-0.2397,0.0364,0.2761,1706.0184,0.150538,-384.901756,-384.891557,-384.890613,-384.938657,34.786,-1687.519793124,-1697.117543279,-1707.194082801,-1570.291699289 -gdb_6736,CCC#CCC(C)C,5.82442,0.70219,0.65195,0.1392,88.43,-0.2392,0.0578,0.297,1822.6473,0.197989,-313.06328,-313.052726,-313.051782,-313.09998,37.129,-2061.5440225381,-2074.4744729921,-2086.922996534,-1917.9599231941 -gdb_6737,CCC#CCC(C)O,5.49242,0.70891,0.66843,1.4705,80.7,-0.24,0.0571,0.2971,1738.7783,0.174456,-348.988615,-348.978301,-348.977356,-349.02617,35.926,-1878.357830204,-1889.6611498211,-1900.923053844,-1748.425189155 -gdb_6738,CCN=CNC(=O)C,5.66659,0.87746,0.77067,1.8634,75.74,-0.244,-0.0085,0.2355,1483.2045,0.152204,-381.167185,-381.157667,-381.156723,-381.202611,32.697,-1693.203769646,-1703.228225921,-1713.304765443,-1574.68990987 -gdb_6739,CCN=CNC(=O)N,5.80086,0.888,0.77807,2.5429,71.79,-0.2392,0.0108,0.25,1436.2351,0.142014,-397.229904,-397.22084,-397.219896,-397.264029,32.283,-1583.956335273,-1593.376500381,-1602.860043898,-1471.003460255 -gdb_6740,CCN=COC(=O)C,5.73193,0.91826,0.80323,0.1336,70.14,-0.2548,-0.015,0.2398,1420.1048,0.139285,-401.038814,-401.029475,-401.028531,-401.073908,31.696,-1624.920750302,-1634.168977944,-1643.652521461,-1512.936121671 -gdb_6741,CCN=COC(=O)N,5.83991,0.9328,0.81246,1.3891,66.14,-0.2515,0.0107,0.2622,1371.4428,0.128934,-417.105021,-417.095889,-417.094944,-417.139491,31.454,-1517.8620673211,-1526.351009073,-1535.240929076,-1411.863247041 -gdb_6742,CNC=[NH+]CC([O-])=O,7.13565,0.77978,0.73595,7.4515,68.28,-0.2331,0.0073,0.2405,1500.7405,0.129663,-417.096561,-417.087564,-417.08662,-417.13162,30.276,-1512.553341181,-1521.126996648,-1530.01754416,-1406.924123702 -gdb_6743,CC(=O)CN=COC,5.78399,0.92773,0.83355,2.5671,70.09,-0.2388,-0.0134,0.2254,1382.5982,0.138398,-401.008246,-400.998497,-400.997553,-401.044207,32.108,-1605.73905519,-1614.730004142,-1624.213547659,-1494.298476862 -gdb_6744,COC=NCC(=O)N,5.75728,0.94595,0.84736,2.0293,66.19,-0.2393,0.0113,0.2506,1329.6145,0.12859,-417.079368,-417.06986,-417.068916,-417.115296,31.541,-1501.764578944,-1510.017577312,-1518.908124824,-1396.680666786 -gdb_6745,CCN=COC(C)C,4.74217,0.84335,0.79578,2.814,80.19,-0.2404,0.0331,0.2734,1552.4391,0.185864,-366.270829,-366.260721,-366.259776,-366.306371,35.749,-1906.502863872,-1918.823375578,-1930.678275606,-1768.313459401 -gdb_6746,CC(C)CN=COC,5.71841,0.77991,0.73257,2.7115,80.48,-0.2468,0.0232,0.2701,1623.2417,0.185914,-366.265115,-366.254779,-366.253834,-366.301283,35.572,-1902.917277446,-1915.0947171,-1926.949617128,-1765.120693609 -gdb_6747,COC=NCC(C)O,4.777,0.92337,0.8175,1.975,72.09,-0.2335,0.0264,0.2599,1430.5375,0.162396,-402.187243,-402.177103,-402.176159,-402.223014,34.558,-1717.7186637491,-1728.24136217,-1738.910897697,-1592.787896939 -gdb_6748,CC(=O)C#CCCO,7.1491,0.66614,0.61634,2.3081,72.7,-0.2546,-0.0459,0.2087,1740.2368,0.127284,-383.727345,-383.717606,-383.716662,-383.763558,32.142,-1578.4179408391,-1586.527239646,-1595.417787158,-1474.129082584 -gdb_6749,CCCC#CC(=O)C,6.89153,0.6685,0.61868,3.5253,80.43,-0.2516,-0.0432,0.2084,1816.3833,0.150648,-347.807328,-347.797322,-347.796378,-347.844207,33.454,-1764.941226035,-1774.6607129361,-1784.737252458,-1647.955350674 -gdb_6750,CCCC#CC(=O)N,7.22217,0.67307,0.62281,3.8941,76.27,-0.2486,-0.0143,0.2343,1770.0135,0.140193,-363.877388,-363.86739,-363.866446,-363.915195,33.247,-1660.3003352311,-1669.1356619511,-1678.619205468,-1550.2741621891 -gdb_6751,C[NH2+]CC#CC([O-])=O,7.55655,0.68482,0.63638,5.201,69.08,-0.2453,-0.0401,0.2052,1688.2701,0.117438,-399.784063,-399.774995,-399.774051,-399.819651,30.25,-1465.4048249571,-1473.0460020501,-1481.343553557,-1367.1011475441 -gdb_6752,CC(=O)C#CCOC,7.37051,0.68776,0.63658,4.3917,74.02,-0.2577,-0.0485,0.2092,1727.9894,0.126607,-383.712587,-383.702864,-383.70192,-383.748852,31.656,-1569.157163017,-1577.2765019681,-1586.16704948,-1464.90093523 -gdb_6753,COCC#CC(=O)N,7.78183,0.69169,0.64037,4.939,69.84,-0.2562,-0.0197,0.2365,1684.102,0.116136,-399.782423,-399.772686,-399.771742,-399.819004,31.487,-1464.3757101971,-1471.5970837691,-1479.894635276,-1366.695149221 -gdb_6754,C(CO)C#CC(=O)N,7.50477,0.67075,0.62047,2.5183,68.54,-0.2518,-0.0168,0.2351,1693.9304,0.116679,-399.79763,-399.787774,-399.786829,-399.834912,31.994,-1473.9182395601,-1481.064939561,-1489.361863559,-1376.677562393 -gdb_6755,[NH3+]CCC#CC([O-])=O,4.27296,1.16857,0.94565,7.5445,66.43,-0.2619,-0.0248,0.2371,1172.6119,0.118944,-399.792041,-399.783546,-399.782601,-399.825855,29.515,-1470.4110917591,-1478.4118315091,-1486.708755507,-1370.9942133801 -gdb_6756,CC(C)C#CCCO,5.9689,0.65481,0.61205,1.4475,81.15,-0.2422,0.0592,0.3014,1852.0058,0.174602,-348.983212,-348.972768,-348.971824,-349.020575,35.889,-1874.967399077,-1886.189142524,-1897.451674056,-1744.9142763001 -gdb_6757,CC(O)C#CCCO,6.36195,0.6473,0.6093,0.8631,73.85,-0.2516,0.0407,0.2923,1807.4217,0.150994,-384.905817,-384.895623,-384.894678,-384.942643,34.701,-1690.0681071731,-1699.668994873,-1709.744906886,-1572.792950163 -gdb_6758,CCCC#CC(C)C,5.72677,0.66207,0.61538,0.1753,88.89,-0.2389,0.0623,0.3012,1922.9043,0.198067,-313.06282,-313.052193,-313.051249,-313.099956,37.153,-2061.255368398,-2074.140010695,-2086.588534237,-1917.9448629781 -gdb_6759,CCCC#CC(C)O,6.24414,0.64204,0.61244,1.8286,81.57,-0.2475,0.0424,0.2899,1891.6453,0.174466,-348.985492,-348.975108,-348.974164,-349.022366,35.964,-1876.3981195971,-1887.657513584,-1898.920045116,-1746.038144919 -gdb_6760,CC(C)C#CCOC,5.4715,0.69725,0.65706,0.8781,82.38,-0.2414,0.0402,0.2816,1794.5699,0.174002,-348.970049,-348.959624,-348.958679,-349.007951,35.372,-1866.7074981101,-1877.941164228,-1889.203068251,-1736.992602684 -gdb_6761,COCC#CC(C)O,6.55926,0.66665,0.63014,2.6331,75.16,-0.2519,0.0312,0.2831,1794.8172,0.1504,-384.892061,-384.881897,-384.880953,-384.928702,34.196,-1681.4360933691,-1691.0558063391,-1701.132345861,-1564.044847194 -gdb_6762,CCOC=NC(C)C,6.27145,0.72204,0.68751,2.7743,81.76,-0.245,0.0265,0.2715,1741.1343,0.185699,-366.272706,-366.262401,-366.261457,-366.308916,35.746,-1907.6806982651,-1919.877590698,-1931.733118235,-1769.910469806 -gdb_6763,CC(=O)CCCCO,7.25167,0.64153,0.60026,1.2196,72.53,-0.2428,-0.0082,0.2346,1824.4937,0.173815,-386.163111,-386.152722,-386.151778,-386.200111,35.024,-1851.1797879051,-1862.435416838,-1873.69794837,-1720.642855689 -gdb_6764,CC(=O)COCCO,3.26028,1.45575,1.13602,2.932,65.78,-0.2403,-0.0378,0.2025,1083.6533,0.151769,-422.077472,-422.068364,-422.067419,-422.112062,32.035,-1661.1073118051,-1671.38904677,-1681.464958783,-1542.173020999 -gdb_6765,CC(=O)NCCCO,5.9442,0.71372,0.69021,2.9941,70.01,-0.2416,0.0375,0.2791,1648.5075,0.163644,-402.231056,-402.220805,-402.219861,-402.268708,34.246,-1745.2117155661,-1755.664760488,-1766.334296015,-1621.461293185 -gdb_6766,CC(=O)OCCCO,7.28262,0.70669,0.65466,1.2169,65.85,-0.2668,0.0183,0.2852,1665.0118,0.151074,-422.110686,-422.100708,-422.099764,-422.147328,32.921,-1681.9493957311,-1691.685197866,-1701.761737388,-1564.302753393 -gdb_6767,CCCCCC(=O)C,6.99289,0.64447,0.60318,2.5125,79.84,-0.2411,-0.0067,0.2343,1899.8104,0.197116,-350.243088,-350.232447,-350.231503,-350.280639,36.322,-2037.6993080471,-2050.574537709,-2063.023061251,-1894.3931951901 -gdb_6768,CCCCCC(=O)N,7.14391,0.65003,0.61155,3.3671,76.28,-0.2425,0.0362,0.2788,1842.9776,0.187074,-366.313858,-366.303407,-366.302463,-366.350902,35.934,-1933.503948633,-1945.6092247521,-1957.464752289,-1796.2570626801 -gdb_6769,CCCCNC(=O)C,5.64837,0.72257,0.70259,3.4518,77.23,-0.2396,0.039,0.2786,1704.46,0.187087,-366.31168,-366.301235,-366.300291,-366.349311,35.527,-1932.137234031,-1944.2462752041,-1956.101802741,-1795.2586958611 -gdb_6770,CCCCNC(=O)N,6.56752,0.69735,0.66474,3.5525,73.41,-0.2416,0.0608,0.3024,1724.2652,0.176892,-382.372684,-382.362739,-382.361795,-382.408833,34.962,-1821.813621723,-1833.347237143,-1844.609768675,-1690.3824891821 -gdb_6771,CCCCOC(=O)C,7.02246,0.70961,0.65759,1.9997,73.14,-0.2646,0.0203,0.2849,1737.1595,0.174494,-386.191656,-386.18146,-386.180516,-386.228541,34.198,-1869.0920323101,-1880.4687704801,-1891.731302012,-1738.4829365591 -gdb_6772,CCCCOC(=O)N,7.40822,0.71263,0.66089,2.4258,69.23,-0.2637,0.0598,0.3235,1694.0018,0.164357,-402.255561,-402.245782,-402.244838,-402.291434,33.762,-1760.5888236111,-1771.338052781,-1782.007588308,-1635.722062719 -gdb_6773,CCC[NH2+]CC([O-])=O,4.85772,0.82876,0.80239,5.3928,68.55,-0.2473,0.0219,0.2692,1478.5416,0.165217,-402.234319,-402.225131,-402.224186,-402.269336,32.216,-1747.2592774331,-1758.3793644221,-1769.04827244,-1621.855368837 -gdb_6774,CCCOCC(=O)C,5.79033,0.77627,0.71786,2.9148,72.92,-0.2427,-0.0103,0.2324,1609.1001,0.173343,-386.155547,-386.145264,-386.14432,-386.192925,34.658,-1846.4333098291,-1857.755454716,-1869.017986248,-1716.133576015 -gdb_6775,CCCOCC(=O)N,7.4246,0.72154,0.67233,4.0499,70.05,-0.245,0.0286,0.2737,1676.3849,0.162959,-402.223806,-402.213673,-402.212729,-402.260531,34.252,-1740.6622753161,-1751.1893663,-1761.8589018271,-1616.3301520921 -gdb_6776,CC[NH2+]CCC([O-])=O,4.72283,0.95412,0.83486,6.279,69.3,-0.2471,0.0296,0.2767,1378.2999,0.165585,-402.238384,-402.229439,-402.228495,-402.272697,31.751,-1749.8101015181,-1761.0826731941,-1771.752208721,-1623.9644265861 -gdb_6777,CCOCCC(=O)C,7.17518,0.7035,0.65366,1.6842,73.41,-0.2459,-0.0112,0.2347,1740.1457,0.173289,-386.161004,-386.150658,-386.149714,-386.197914,34.639,-1849.857626442,-1861.140238262,-1872.402769794,-1719.264218416 -gdb_6778,CCOCCC(=O)N,7.47448,0.70993,0.65944,2.5774,69.69,-0.2467,0.0323,0.279,1688.8154,0.162961,-402.232238,-402.221922,-402.220978,-402.269877,34.384,-1745.9534312041,-1756.365688041,-1767.035223568,-1622.194851206 -gdb_6779,C[NH2+]CCCC([O-])=O,3.58374,1.19191,0.9499,6.555,69.01,-0.2368,0.0358,0.2726,1232.8148,0.165914,-402.234433,-402.225574,-402.22463,-402.268552,31.512,-1747.3308134591,-1758.6573509091,-1769.326886436,-1621.3634017811 -gdb_6780,CC(=O)CCCOC,7.40837,0.67265,0.62866,3.5344,73.42,-0.2446,-0.0094,0.2352,1784.954,0.173409,-386.155353,-386.144985,-386.14404,-386.192475,34.508,-1846.311573083,-1857.5803797051,-1868.842283728,-1715.851196965 -gdb_6781,COCCCC(=O)N,7.56077,0.6789,0.63779,4.3099,69.82,-0.2455,0.034,0.2795,1728.9296,0.163204,-402.226159,-402.215887,-402.214943,-402.263222,34.179,-1742.1388039931,-1752.578671226,-1763.248206753,-1618.018778811 -gdb_6782,CC(=O)NCCOC,4.6916,0.89321,0.79371,3.5852,70.77,-0.2392,0.0392,0.2784,1463.3249,0.16355,-402.22685,-402.216844,-402.2159,-402.263611,33.514,-1742.572412712,-1753.179197339,-1763.848732866,-1618.262879812 -gdb_6783,COCCNC(=O)N,5.30488,0.86758,0.76937,3.8505,66.79,-0.2407,0.0618,0.3025,1460.3443,0.153342,-418.28797,-418.278458,-418.277514,-418.323415,32.954,-1632.321591448,-1642.3491852681,-1652.42572479,-1513.563630671 -gdb_6784,CC(=O)OCCOC,5.12176,0.88062,0.79647,2.5875,66.44,-0.2601,0.0197,0.2798,1453.8538,0.150715,-422.102771,-422.092958,-422.092014,-422.139335,32.308,-1676.9826619961,-1686.822003116,-1696.898542638,-1559.287073956 -gdb_6785,COCCOC(=O)N,5.53393,0.87583,0.79365,2.6367,62.59,-0.2588,0.0583,0.3171,1424.5088,0.140591,-438.166812,-438.15742,-438.156476,-438.202632,31.831,-1568.5647945211,-1577.779136677,-1587.262680194,-1456.779713752 -gdb_6786,C(CCO)CC(=O)N,7.45046,0.64691,0.60722,2.1901,68.91,-0.2443,0.0347,0.279,1769.5945,0.163651,-402.234027,-402.223783,-402.222839,-402.270966,34.678,-1747.0760448051,-1757.53348229,-1768.203017817,-1622.878208507 -gdb_6787,C(COCC(=O)N)O,3.61004,1.39541,1.09856,4.382,62.69,-0.2345,0.0046,0.2391,1075.7801,0.141637,-438.152682,-438.143822,-438.142878,-438.18704,31.354,-1559.6980923511,-1569.246269295,-1578.729812812,-1446.995593424 -gdb_6788,C(CNC(=O)N)CO,6.98445,0.69005,0.65422,2.5595,66.11,-0.2434,0.0596,0.303,1663.4015,0.153426,-418.292213,-418.282464,-418.28152,-418.328205,33.692,-1634.984112135,-1644.862986322,-1654.939525844,-1516.569398781 -gdb_6789,C(CO)COC(=O)N,7.69741,0.70957,0.65781,1.2513,61.94,-0.2657,0.0582,0.3239,1622.0677,0.140879,-438.174716,-438.165127,-438.164183,-438.210452,32.507,-1573.524625657,-1582.61534854,-1592.098892057,-1461.686834132 -gdb_6790,[NH3+]CCCCC([O-])=O,3.23437,1.35067,1.04731,6.9373,68.02,-0.2354,0.0387,0.2741,1139.6621,0.166706,-402.237795,-402.229107,-402.228163,-402.271817,31.467,-1749.4404987171,-1760.8743402061,-1771.543875733,-1623.4122186661 -gdb_6791,NCC[NH2+]CC([O-])=O,4.88209,0.83568,0.80633,5.2312,64.8,-0.2466,0.0211,0.2676,1434.7554,0.154561,-418.274516,-418.265425,-418.264481,-418.309485,31.691,-1623.879085362,-1634.170860471,-1644.247399993,-1504.822430301 -gdb_6792,[NH3+]CCOCC([O-])=O,3.37401,1.43396,1.1348,6.4149,61.44,-0.24,0.0326,0.2726,1053.8814,0.142077,-438.155443,-438.146992,-438.146048,-438.188992,30.242,-1561.4306447001,-1571.2354728251,-1580.7190163421,-1448.220490992 -gdb_6793,OCC[NH2+]CC([O-])=O,5.7315,0.86867,0.83113,5.8594,61.5,-0.2454,0.0236,0.269,1352.7002,0.142119,-438.156745,-438.147966,-438.147022,-438.191162,30.669,-1562.2476614181,-1571.846666591,-1581.330210108,-1449.582185522 -gdb_6794,CC(C)CCCCO,5.86789,0.62126,0.58446,1.3816,82.74,-0.2614,0.081,0.3424,1961.3632,0.2214,-351.414727,-351.403828,-351.402884,-351.451348,38.513,-2145.0617053841,-2159.552143212,-2173.186658764,-1987.8010473851 -gdb_6795,CC(C)COCCO,4.48233,0.86597,0.76102,2.1833,76.02,-0.2605,0.0746,0.3351,1548.6626,0.198009,-387.337527,-387.327184,-387.32624,-387.373646,36.43,-1960.2847777351,-1973.34637757,-1985.794901112,-1815.8240483181 -gdb_6796,CC(C)OCCCO,5.96965,0.67573,0.63319,2.2754,76.35,-0.2471,0.0788,0.3259,1808.8003,0.197212,-387.335469,-387.324732,-387.323788,-387.372385,37.049,-1958.993364213,-1971.807725502,-1984.256249044,-1815.032759469 -gdb_6797,CC(O)CCCCO,6.29173,0.62407,0.591,0.054,75.61,-0.2612,0.0727,0.334,1896.3366,0.197986,-387.341625,-387.331063,-387.330119,-387.377718,37.261,-1962.8563096171,-1975.780484981,-1988.229008523,-1818.379264966 -gdb_6798,CC(O)COCCO,3.615,1.21131,0.97536,2.8149,68.97,-0.2393,0.0634,0.3027,1234.8453,0.175131,-423.26265,-423.252951,-423.252007,-423.298348,34.524,-1776.9655534931,-1788.6535361271,-1799.916067659,-1645.355580887 -gdb_6799,CCCCCC(C)C,5.69688,0.62454,0.58756,0.0898,90.06,-0.2959,0.0861,0.382,2037.377,0.244806,-315.494718,-315.483612,-315.482668,-315.531516,39.781,-2331.590010652,-2347.7282871141,-2362.548794676,-2161.3254836461 -gdb_6800,CCCCCC(C)O,6.0948,0.62734,0.59422,1.3589,82.92,-0.2607,0.0739,0.3346,1972.2504,0.221395,-351.421494,-351.410726,-351.409782,-351.45773,38.531,-2149.308058787,-2163.8807002941,-2177.515215846,-1991.8058098231 -gdb_6801,CCCCOC(C)C,5.79142,0.67907,0.63654,0.9504,83.65,-0.2453,0.088,0.3333,1881.6635,0.220692,-351.41633,-351.405407,-351.404463,-351.453342,38.305,-2146.0676023111,-2160.5429799231,-2174.177495475,-1989.0523003311 -gdb_6802,CCCOCC(C)C,5.93659,0.70119,0.65575,0.7982,83.56,-0.2487,0.0879,0.3366,1834.1954,0.220905,-351.414863,-351.404003,-351.403059,-351.451352,38.13,-2145.1470466081,-2159.661957287,-2173.296472839,-1987.803557421 -gdb_6803,CCCOCC(C)O,6.16852,0.69561,0.65172,1.7693,76.17,-0.2544,0.0765,0.3309,1780.6561,0.197398,-387.338854,-387.328243,-387.327299,-387.375158,36.959,-1961.1174821781,-1974.010909601,-1986.459433143,-1816.772841926 -gdb_6804,CCOCCC(C)C,5.80517,0.68053,0.63546,0.917,83.73,-0.2477,0.0839,0.3315,1874.361,0.220922,-351.412762,-351.401913,-351.400969,-351.449417,38.088,-2143.828650199,-2158.350463477,-2171.984979029,-1986.589327506 -gdb_6805,CCOCCC(C)O,6.22416,0.68281,0.64285,0.5302,76.53,-0.2464,0.0721,0.3186,1811.6047,0.197373,-387.339771,-387.329188,-387.328244,-387.376166,36.907,-1961.692907931,-1974.603905606,-1987.052429148,-1817.405370998 -gdb_6806,CC(C)CCCOC,5.9807,0.65124,0.6112,0.9388,83.52,-0.2496,0.0843,0.3339,1919.5747,0.221086,-351.407679,-351.396826,-351.395882,-351.444251,37.98,-2140.639021952,-2155.158325194,-2168.792840746,-1983.347616012 -gdb_6807,COCCCC(C)O,6.42249,0.65417,0.61815,2.3805,76.42,-0.2496,0.0715,0.3211,1856.0025,0.197593,-387.334199,-387.323661,-387.322717,-387.370339,36.75,-1958.1964277831,-1971.1356633631,-1983.584186905,-1813.748876055 -gdb_6808,CC(C)OCCOC,6.10256,0.71006,0.66276,0.2039,76.91,-0.2479,0.0831,0.3311,1768.2593,0.196983,-387.327737,-387.317059,-387.316115,-387.364484,36.522,-1954.1414646251,-1966.992848945,-1979.441372487,-1810.07481086 -gdb_6809,CC1(C)CCC1C#C,2.89115,1.6884,1.41409,0.7184,80.97,-0.2514,0.0482,0.2996,1001.1946,0.175154,-311.837301,-311.828423,-311.827479,-311.870023,34.162,-1920.0827861411,-1932.287836191,-1943.550367723,-1787.373417767 -gdb_6810,CC1(C)CCC1C#N,2.89644,1.7094,1.42895,4.1302,75.53,-0.2977,0.0279,0.3256,973.6661,0.16503,-327.946306,-327.937803,-327.936859,-327.978863,31.999,-1839.880233342,-1851.431419014,-1862.100954541,-1713.44469995 -gdb_6811,CC1(C)CNC1C#N,2.96685,1.72291,1.44388,4.6068,72.08,-0.25,0.0149,0.2649,951.2765,0.153685,-343.98247,-343.97409,-343.973146,-344.014918,31.213,-1713.969297474,-1724.7084865,-1734.785026022,-1593.8427395681 -gdb_6812,CC1(C)COC1C#C,3.02447,1.71765,1.4367,1.9818,73.68,-0.25,0.0205,0.2705,959.1716,0.151203,-347.754696,-347.745961,-347.745017,-347.78792,32.347,-1731.9141723471,-1742.4312231871,-1752.507762709,-1612.634751591 -gdb_6813,CC1(C)COC1C#N,3.07573,1.74966,1.44452,4.4165,68.18,-0.278,0.0002,0.2782,930.4054,0.14091,-363.860668,-363.852265,-363.85132,-363.893887,30.329,-1649.808384751,-1659.644588326,-1669.127504334,-1536.903200417 -gdb_6814,CC1(C)OCC1C#C,3.13846,1.67063,1.43123,1.1603,73.55,-0.2477,0.038,0.2858,960.5289,0.151062,-347.762881,-347.754137,-347.753192,-347.795804,32.608,-1737.050333512,-1747.5617367711,-1757.637648784,-1617.582032547 -gdb_6815,CC1(C)OCC1C#N,3.14395,1.69363,1.44726,2.8588,68.38,-0.2657,0.0163,0.2819,932.5865,0.140836,-363.870128,-363.861755,-363.860811,-363.902879,30.492,-1655.7446198911,-1665.599648736,-1675.083192253,-1542.545761345 -gdb_6816,CC1(N)CNC1C#N,3.0014,1.74634,1.4534,5.4837,68.92,-0.2475,0.017,0.2645,925.8132,0.142713,-360.028268,-360.020034,-360.01909,-360.060499,30.879,-1594.103783312,-1604.045408399,-1613.528951916,-1480.21842992 -gdb_6817,CC1(N)COC1C#N,3.05211,1.76601,1.4637,5.2486,65.11,-0.2595,-0.0007,0.2588,906.3042,0.129906,-379.90603,-379.897811,-379.896867,-379.938604,30.02,-1529.669276665,-1538.731761643,-1547.622309155,-1422.736722993 -gdb_6818,CC1(O)CCC1C#C,2.96162,1.71736,1.43012,1.6927,73.9,-0.2505,0.0488,0.2993,956.1897,0.151352,-347.765928,-347.757237,-347.756293,-347.798498,33.127,-1738.962353435,-1749.507014671,-1759.583554193,-1619.272541793 -gdb_6819,CC1(O)CCC1C#N,2.9623,1.74145,1.44663,4.4082,68.6,-0.2763,0.0279,0.3042,928.393,0.141108,-363.874681,-363.866298,-363.865354,-363.907211,31.018,-1658.6016683681,-1668.450422123,-1677.93396564,-1545.264130333 -gdb_6820,CC1(O)CNC1C#N,3.0767,1.73457,1.44328,3.4452,65.34,-0.2551,0.012,0.2671,910.033,0.129998,-379.911012,-379.902907,-379.901963,-379.943203,30.066,-1532.7955265031,-1541.929547507,-1550.820095019,-1425.622636884 -gdb_6821,CC1(O)COC1C#C,3.12566,1.73142,1.43641,2.5216,66.83,-0.248,0.0169,0.2648,917.6823,0.127526,-383.682268,-383.673843,-383.672899,-383.714866,31.249,-1550.1317176461,-1559.065563279,-1567.956110791,-1443.574414356 -gdb_6822,CC1(O)COC1C#N,3.1328,1.75633,1.45118,3.7986,61.61,-0.2756,-0.0054,0.2702,890.5595,0.117197,-399.787747,-399.779678,-399.778734,-399.820205,29.204,-1467.7165681131,-1475.984626697,-1484.282178204,-1367.44878753 -gdb_6823,CC1(C)CCC1C=O,2.77741,1.6204,1.37297,2.8847,75.64,-0.2421,-0.024,0.2181,1018.8287,0.175267,-349.012657,-349.003821,-349.002877,-349.046102,32.879,-1893.444401582,-1905.6751795011,-1916.937711033,-1760.9326985431 -gdb_6824,CC1(CCN1C=O)C,3.11573,1.58847,1.38546,4.3892,73.28,-0.2366,0.0321,0.2686,997.3978,0.164295,-365.086298,-365.077466,-365.076522,-365.120109,31.864,-1791.0506205071,-1802.3947282091,-1813.064263736,-1665.1459597291 -gdb_6825,CC1(C)COC1C=O,3.18503,1.70466,1.45528,3.76,68.23,-0.2426,-0.0288,0.2138,941.682,0.151254,-384.930666,-384.922037,-384.921093,-384.964109,31.038,-1705.661078314,-1716.244017599,-1726.320557121,-1586.2630583571 -gdb_6826,CC1(C)OCC1C=O,3.0091,1.5979,1.38613,1.2335,68.42,-0.2523,-0.0342,0.2181,979.1119,0.15103,-384.938094,-384.929328,-384.928384,-384.972108,31.394,-1710.322215166,-1720.819185718,-1730.89572524,-1591.282502848 -gdb_6827,CC1(O)CCC1C=O,2.75726,1.8619,1.46332,1.6468,68.09,-0.2464,-0.0266,0.2198,930.1078,0.151381,-384.942583,-384.933998,-384.933054,-384.975647,31.744,-1713.1391030671,-1723.749652748,-1733.82619227,-1593.503257199 -gdb_6828,CC1(O)CNC1C=O,2.84403,1.79117,1.44595,1.7602,65.16,-0.2371,-0.029,0.2081,923.3961,0.140191,-400.982214,-400.973743,-400.972799,-401.015287,30.961,-1589.403740902,-1599.196646356,-1608.680189873,-1476.150916582 -gdb_6829,CC1(O)COC1C=O,3.18864,1.70538,1.4738,4.0118,61.61,-0.2467,-0.0314,0.2153,901.7877,0.127241,-420.857509,-420.849005,-420.848061,-420.890734,30.118,-1523.4211695521,-1532.304814465,-1541.195361977,-1417.001290733 -gdb_6830,CC1(COC1=NC)C,3.26238,1.53756,1.37528,1.9874,74.51,-0.2459,0.0364,0.2824,1028.9754,0.163745,-365.068235,-365.059022,-365.058078,-365.102105,32.635,-1779.71592544,-1790.820952213,-1801.49048774,-1653.848287693 -gdb_6831,CN=C1OCC1(C)O,3.38104,1.55369,1.37821,0.9988,67.36,-0.2524,0.023,0.2754,987.0951,0.13995,-400.992923,-400.983894,-400.98295,-401.026697,31.565,-1596.1237347831,-1605.566490215,-1615.050033732,-1483.310794272 -gdb_6832,CC1(C)CCC1CO,2.99509,1.41395,1.25843,1.3399,78.05,-0.2598,0.0766,0.3364,1109.5295,0.199066,-350.197246,-350.187882,-350.186938,-350.230704,35.399,-2008.9330404691,-2022.6095991241,-2035.058122666,-1863.0585332751 -gdb_6833,CC1(C)COC1CO,3.30813,1.45711,1.28999,2.7007,70.56,-0.2459,0.0628,0.3086,1050.5709,0.175795,-386.123187,-386.114201,-386.113257,-386.156619,33.266,-1826.127118589,-1838.263142649,-1849.525674181,-1693.351234261 -gdb_6834,CC1(C)OCC1CO,3.24151,1.41113,1.27435,2.3791,70.78,-0.2389,0.069,0.3079,1066.5314,0.174877,-386.124473,-386.115098,-386.114154,-386.158921,33.914,-1826.9340951631,-1838.826018222,-1850.088549754,-1694.795759979 -gdb_6835,CC1(O)CCC1CO,3.06609,1.43768,1.2696,2.1735,71.09,-0.252,0.0732,0.3252,1062.25,0.175339,-386.12639,-386.117245,-386.116301,-386.159686,34.325,-1828.1370299161,-1840.173280045,-1851.435811577,-1695.275804364 -gdb_6836,CC1(O)COC1CO,3.33035,1.45466,1.29945,3.5367,63.85,-0.2482,0.054,0.3023,1012.0662,0.151945,-422.049506,-422.040684,-422.03974,-422.083009,32.27,-1643.5583951111,-1654.0195976501,-1664.096137172,-1523.942002022 -gdb_6837,CCC1CCC1(C)C,2.95029,1.40002,1.24686,0.0838,85.13,-0.2751,0.0811,0.3562,1166.8771,0.222531,-314.277387,-314.267825,-314.266881,-314.310941,36.658,-2195.555472087,-2210.8855169571,-2224.520032509,-2036.6262676571 -gdb_6838,CCC1CCC1(C)O,3.01471,1.42292,1.25776,1.2682,78.14,-0.2505,0.0763,0.3268,1119.8219,0.198832,-350.206833,-350.197495,-350.196551,-350.240206,35.574,-2014.9489692521,-2028.6418431411,-2041.090366683,-1869.0211237931 -gdb_6839,CCC1COC1(C)C,3.17352,1.39188,1.26092,1.7721,77.76,-0.238,0.0795,0.3175,1126.3272,0.198354,-350.204559,-350.195027,-350.194083,-350.238635,35.194,-2013.5220137861,-2027.093150929,-2039.541674471,-1868.035307154 -gdb_6840,CCC1OCC1(C)C,3.1562,1.41997,1.28023,1.6929,78.21,-0.2395,0.0779,0.3174,1117.4602,0.198587,-350.201683,-350.192184,-350.19124,-350.235803,34.992,-2011.717297902,-2025.309142842,-2037.757666384,-1866.258201666 -gdb_6841,CCC1OCC1(C)O,3.22365,1.44048,1.2897,2.3091,71.32,-0.2421,0.0658,0.3078,1071.2425,0.174867,-386.128971,-386.119737,-386.118793,-386.162682,33.927,-1829.756630645,-1841.737032473,-1852.999564005,-1697.155821328 -gdb_6842,COC1CCC1(C)C,2.98514,1.53181,1.34166,0.9447,78.7,-0.2429,0.086,0.3288,1078.8931,0.19844,-350.195464,-350.186016,-350.185072,-350.229117,35.132,-2007.8148194311,-2021.43866733,-2033.887190872,-1862.062676492 -gdb_6843,COC1CCC1(C)O,3.05101,1.55549,1.35333,1.067,71.69,-0.2441,0.0794,0.3235,1033.4786,0.174726,-386.123944,-386.114712,-386.113768,-386.157453,34.069,-1826.6021429021,-1838.583799748,-1849.84633128,-1693.874576767 -gdb_6844,COC1COC1(C)C,3.21834,1.52117,1.35614,1.9768,71.54,-0.2421,0.0774,0.3195,1038.9334,0.174325,-386.12054,-386.111202,-386.110258,-386.154498,33.607,-1824.466102266,-1836.381243158,-1847.64377469,-1692.020287672 -gdb_6845,CC1(CC=CCO1)C,3.22098,1.89008,1.63867,1.0937,75.75,-0.2402,0.0266,0.2667,908.8843,0.176874,-349.021378,-349.01332,-349.012376,-349.05298,31.816,-1898.9169075711,-1911.6358874921,-1922.898419024,-1765.2487054451 -gdb_6846,CC1(CCC=CC1)C,3.12035,1.7841,1.54569,0.1441,82.47,-0.2352,0.0332,0.2684,969.7418,0.201366,-313.099736,-313.091536,-313.090592,-313.131387,33.036,-2084.420490642,-2098.8280972821,-2111.276620824,-1937.6680983571 -gdb_6847,CC1(CCN=CO1)C,3.33686,1.8722,1.65234,2.39,71.47,-0.2432,0.0333,0.2765,888.1734,0.166018,-365.092258,-365.084349,-365.083404,-365.123972,30.575,-1794.7905741471,-1806.713872656,-1817.382780674,-1667.570026996 -gdb_6848,CC1(CN=COC1)C,3.31282,1.86764,1.64676,2.1422,70.87,-0.2442,0.0271,0.2713,886.3537,0.166322,-365.085086,-365.077147,-365.076203,-365.116762,30.428,-1790.290079599,-1802.1945528381,-1812.864088365,-1663.045687106 -gdb_6849,CC1(O)CCC=CC1,3.25444,1.84098,1.5621,1.2336,75.69,-0.2343,0.0345,0.2688,924.7099,0.17742,-349.029265,-349.021193,-349.020249,-349.060888,32.084,-1903.866071054,-1916.576265849,-1927.838797381,-1770.211046617 -gdb_6850,CC1(O)COC=NC1,3.45752,1.92276,1.66108,3.2359,64.32,-0.2446,0.0281,0.2727,843.8949,0.142443,-401.011472,-401.003742,-401.002798,-401.043005,29.347,-1607.7633992241,-1618.021288847,-1627.504832364,-1493.544211044 -gdb_6851,CC1(CCCC=C1)C,3.14572,1.7127,1.50035,0.2377,83.58,-0.2357,0.032,0.2677,994.795,0.201514,-313.099667,-313.091434,-313.09049,-313.131493,33.025,-2084.377192521,-2098.7640913641,-2111.212614906,-1937.734614311 -gdb_6852,CC1(CCOC=N1)C,3.36183,1.81132,1.60748,1.9763,72,-0.2439,0.0302,0.2741,903.1208,0.166318,-365.088225,-365.080374,-365.07943,-365.119887,30.447,-1792.2598303501,-1804.2195243811,-1814.889059908,-1665.0066527311 -gdb_6853,CC1(COCC=C1)C,3.27474,1.7863,1.57288,1.1506,76.64,-0.2431,0.0232,0.2663,934.084,0.177305,-349.017011,-349.008952,-349.008008,-349.048721,31.557,-1896.1765757681,-1908.8949281801,-1920.157459712,-1762.576144614 -gdb_6854,CC1(C=CCCO1)C,3.25081,1.81282,1.59515,1.0541,76.86,-0.2419,0.0244,0.2663,931.7382,0.177117,-349.022119,-349.014048,-349.013104,-349.053862,31.779,-1899.38189174,-1912.092714044,-1923.355245576,-1765.802168383 -gdb_6855,CC1(O)CCCC=C1,3.25755,1.76568,1.52128,1.237,76.58,-0.2437,0.0162,0.2599,946.0208,0.177383,-349.028803,-349.020581,-349.019637,-349.060783,32.206,-1903.576161896,-1916.192230341,-1927.454761873,-1770.145158172 -gdb_6856,CC1(O)COCC=C1,3.43347,1.83057,1.58775,1.8576,69.29,-0.2422,0.0115,0.2537,887.0769,0.153879,-384.946266,-384.938535,-384.937591,-384.977752,30.212,-1715.450218714,-1726.596661081,-1736.673200603,-1594.824163644 -gdb_6857,CC1(CCCCC1)C,2.9788,1.67351,1.47129,0.094,84.25,-0.2845,0.0757,0.3602,1034.7208,0.22519,-314.307197,-314.298688,-314.297743,-314.339138,34.553,-2214.261515377,-2230.2523272241,-2243.886215267,-2054.32013893 -gdb_6858,CC1(CCCCO1)C,3.07483,1.76597,1.55728,1.2091,77.61,-0.2401,0.0793,0.3194,972.7054,0.201118,-350.22997,-350.221674,-350.22073,-350.261781,33.187,-2029.467644985,-2043.8143832521,-2056.262906794,-1882.559630468 -gdb_6859,CC1(CCCOC1)C,3.08822,1.74233,1.53974,1.2611,77.44,-0.242,0.0771,0.3191,974.3609,0.201471,-350.225965,-350.21774,-350.216795,-350.257694,32.858,-2026.95447144,-2041.3457628461,-2053.793658879,-1879.9950011851 -gdb_6860,CC1(CCOCC1)C,3.14653,1.68305,1.50651,1.2864,77.43,-0.2425,0.0756,0.318,984.4191,0.20137,-350.224315,-350.216074,-350.21513,-350.256085,32.914,-2025.91908159,-2040.3003328521,-2052.748856394,-1878.985339204 -gdb_6861,CC1(CCOCO1)C,3.25319,1.7789,1.59889,1.8714,70.35,-0.2579,0.0785,0.3364,922.7884,0.177503,-386.153098,-386.145112,-386.144168,-386.184711,31.394,-1844.8965402881,-1857.660073348,-1868.92260488,-1710.9792170891 -gdb_6862,CC1(COCCO1)C,3.18865,1.83426,1.62729,0.117,70.85,-0.232,0.0852,0.3171,914.8035,0.177266,-386.1469,-386.138858,-386.137914,-386.178544,31.541,-1841.0072395061,-1853.7356320621,-1864.998163594,-1707.109369086 -gdb_6863,CC1(COCOC1)C,3.20985,1.80723,1.60861,1.7368,70.16,-0.2554,0.0764,0.3318,916.928,0.177818,-386.15043,-386.142459,-386.141515,-386.182035,31.1,-1843.222346276,-1855.995291971,-1867.2578235031,-1709.300003005 -gdb_6864,CC1(OCCCO1)C,3.17646,1.87093,1.65557,1.5433,70.63,-0.2532,0.0838,0.3371,910.3541,0.177081,-386.156675,-386.148605,-386.14766,-386.188367,31.713,-1847.1411399811,-1859.851962285,-1871.113866308,-1713.273389993 -gdb_6865,CC1(CCCCC1)O,3.10309,1.73554,1.49847,1.2452,77.43,-0.2581,0.0654,0.3235,983.2754,0.20147,-350.23888,-350.230581,-350.229637,-350.27065,33.477,-2035.058750175,-2049.403605915,-2061.852129457,-1888.125007789 -gdb_6866,CC1(O)CCCOC1,3.23975,1.80976,1.56636,1.7875,70.32,-0.2449,0.0763,0.3213,921.9499,0.178111,-386.15737,-386.149493,-386.148549,-386.188849,31.452,-1847.5772587361,-1860.409190277,-1871.671721809,-1713.575849331 -gdb_6867,CC1(CCOCC1)O,3.28322,1.74685,1.53584,1.9773,70.58,-0.2398,0.0625,0.3023,932.7515,0.177734,-386.155699,-386.147691,-386.146747,-386.187271,31.806,-1846.5286911971,-1859.278419059,-1870.540950591,-1712.585640129 -gdb_6868,CC1(COCOC1)O,3.37516,1.86568,1.62704,1.9858,63.1,-0.2475,0.0793,0.3268,868.7414,0.154273,-422.080975,-422.073285,-422.07234,-422.112378,29.866,-1663.3054758321,-1674.4770185591,-1684.552930572,-1542.371313843 -gdb_6869,CC1(C)C(O)C1C#C,2.94594,1.63856,1.4576,1.0967,75.16,-0.242,0.0386,0.2806,971.115,0.150202,-347.762396,-347.753033,-347.752089,-347.79564,34.587,-1736.7459916471,-1746.8689668351,-1756.945506357,-1617.479121071 -gdb_6870,CC1(C)C(O)C1C#N,2.88187,1.66773,1.46389,3.9875,69.82,-0.269,0.0265,0.2955,949.4949,0.140085,-363.870037,-363.861112,-363.860168,-363.902996,32.429,-1655.6875165721,-1665.196160449,-1674.679703966,-1542.619179898 -gdb_6871,CC1(N)C(N)C1C#N,2.83655,1.69305,1.46522,4.4134,69.39,-0.2401,0.0256,0.2657,940.6123,0.141922,-360.034498,-360.025504,-360.02456,-360.067514,32.9,-1598.013164382,-1607.477882629,-1616.961426146,-1484.620405555 -gdb_6872,CC1(N)C(O)C1C#N,2.91004,1.68382,1.47596,3.747,66.26,-0.2557,0.0259,0.2816,922.6749,0.129295,-379.915369,-379.906631,-379.905687,-379.948115,31.937,-1535.529583216,-1544.266391023,-1553.156938535,-1428.704961092 -gdb_6873,CC1(O)C(N)C1C#N,2.83228,1.69134,1.45787,2.4381,66.41,-0.2415,0.0275,0.269,925.8136,0.129045,-379.915262,-379.906433,-379.905488,-379.94816,32.211,-1535.462439753,-1544.142144241,-1553.032064244,-1428.733198997 -gdb_6874,CC1(O)C(O)C1C#C,2.9669,1.66263,1.46958,0.3501,67.65,-0.2403,0.0347,0.275,926.3193,0.126525,-383.686279,-383.677234,-383.67629,-383.719201,33.412,-1552.6486562451,-1561.193446298,-1570.08399381,-1446.294665871 -gdb_6875,CC1(O)C(O)C1C#N,2.90332,1.6951,1.47851,3.9152,62.52,-0.2735,0.0214,0.2949,904.12,0.116293,-399.793395,-399.784757,-399.783813,-399.826089,31.296,-1471.260738945,-1479.171744908,-1487.469296415,-1371.141050486 -gdb_6876,CC1C(C#C)C1(C)C,2.68826,1.64841,1.40653,0.8957,82.32,-0.235,0.0516,0.2866,1029.0143,0.174009,-311.838125,-311.828549,-311.827605,-311.871483,35.832,-1920.599853557,-1932.3669023251,-1943.629433857,-1788.2895809071 -gdb_6877,CC1C(C#C)C1(C)O,2.73909,1.65981,1.41314,0.8499,75.03,-0.2292,0.0499,0.2791,984.9122,0.150386,-347.763714,-347.754484,-347.75354,-347.796722,34.634,-1737.573048509,-1747.7794823941,-1757.856021916,-1618.158085809 -gdb_6878,CC1C(C#N)C1(C)C,2.69734,1.67215,1.42545,4.2762,76.69,-0.2758,0.0335,0.3093,1000.1125,0.1639,-327.947219,-327.938038,-327.937094,-327.980383,33.623,-1840.4531490591,-1851.5788836291,-1862.248419156,-1714.3985136301 -gdb_6879,CC1C(C#N)C1(C)O,2.74995,1.68388,1.43252,3.2675,69.65,-0.2618,0.0313,0.2931,955.9733,0.140204,-363.872466,-363.863632,-363.862688,-363.905295,32.429,-1657.211735933,-1666.777483129,-1676.261026646,-1544.0618230891 -gdb_6880,CN1C(C#C)C1(C)C,2.91075,1.64728,1.45153,1.0407,79.14,-0.2196,0.0362,0.2557,992.0557,0.161925,-327.870932,-327.861469,-327.860525,-327.904183,35.067,-1792.582369976,-1803.531147008,-1814.200682535,-1666.58232783 -gdb_6881,CN1C(C#N)C1(C)C,2.91426,1.67467,1.47257,3.3263,73.57,-0.2444,0.0156,0.26,963.0061,0.151786,-343.978141,-343.96908,-343.968136,-344.011154,32.909,-1711.252811013,-1721.56466641,-1731.641205932,-1591.480795692 -gdb_6882,CC1(C)C(O)C1C=O,2.63774,1.57288,1.32462,2.8827,70.41,-0.2397,-0.0179,0.2219,1023.1601,0.150918,-384.938592,-384.929504,-384.92856,-384.97185,33.176,-1710.6347146481,-1720.9296273021,-1731.006166824,-1591.1206055261 -gdb_6883,CC1(O)C(O)C1C=O,2.67832,1.59259,1.3353,3.6072,63.11,-0.2423,-0.0221,0.2202,977.9841,0.126956,-420.861814,-420.852977,-420.852033,-420.894887,32.099,-1526.122595797,-1534.797280213,-1543.687827725,-1419.60733561 -gdb_6884,CC1C(C=O)C1(C)C,2.49761,1.56078,1.29091,3.5135,77.47,-0.2395,-0.0151,0.2243,1078.8653,0.174334,-349.014666,-349.005205,-349.004261,-349.048302,34.571,-1894.705067163,-1906.543651957,-1917.806183489,-1762.313218343 -gdb_6885,CC1C(C=O)C1(C)O,2.55392,1.57045,1.29734,2.817,70.65,-0.2406,-0.0177,0.2229,1034.057,0.150716,-384.940114,-384.93104,-384.930096,-384.973332,33.329,-1711.5897833461,-1721.893481126,-1731.970020648,-1592.0505738641 -gdb_6886,CC1N(C=O)C1(C)C,2.91803,1.61252,1.40667,3.7819,73.7,-0.2437,0.0112,0.255,1003.6671,0.162882,-365.073016,-365.063746,-365.062802,-365.10634,33.539,-1782.716045969,-1793.785304729,-1804.454840256,-1656.505788308 -gdb_6887,CN1C(C=O)C1(C)C,2.86438,1.71343,1.55742,1.7442,74.56,-0.228,-0.0332,0.1947,953.8287,0.162589,-365.04913,-365.039954,-365.03901,-365.082085,33.599,-1767.727365995,-1778.8556106011,-1789.525146128,-1641.285557513 -gdb_6888,CC1(C)C(O)C1CO,3.16222,1.44817,1.34874,2.5009,71.42,-0.2421,0.0578,0.3,1042.3391,0.175698,-386.123265,-386.114084,-386.11314,-386.156322,34.727,-1826.1760642911,-1838.189724096,-1849.452255628,-1693.164864088 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-gdb_7173,OCCC(O)CC#C,6.77141,0.79679,0.74647,0.8258,70.45,-0.2566,0.0463,0.3029,1479.2919,0.150422,-384.896658,-384.886766,-384.885822,-384.931725,34.831,-1684.320752242,-1694.1111476601,-1704.187687182,-1565.941806901 -gdb_7174,OCCC(O)CC#N,6.84458,0.79747,0.74683,4.3776,65.49,-0.275,0.0268,0.3017,1448.4144,0.140262,-401.005008,-400.995527,-400.994583,-401.039845,32.664,-1603.707181048,-1612.866302412,-1622.349845929,-1491.5612826041 -gdb_7175,CC(CCO)CC=O,5.97607,0.75171,0.70098,3.1663,72.51,-0.2488,-0.0209,0.228,1574.0816,0.173922,-386.148286,-386.138128,-386.137184,-386.18446,34.782,-1841.87696698,-1853.277550492,-1864.540082024,-1710.82171233 -gdb_7176,CC(CCO)NC=O,2.35006,1.38102,0.96259,2.5243,69.04,-0.2509,0.0305,0.2814,1230.2707,0.163974,-402.224584,-402.214757,-402.213813,-402.260225,33.964,-1741.1504773181,-1751.8695860561,-1762.539121583,-1616.138134338 -gdb_7177,CC(CCO)OC=N,3.03278,1.05855,0.82688,2.6308,70.71,-0.2577,0.0223,0.28,1378.4362,0.163267,-402.195342,-402.185511,-402.184567,-402.230854,33.932,-1722.80085914,-1733.5174578421,-1744.186993369,-1597.7075674991 -gdb_7178,CC(CCO)OC=O,2.85545,1.09461,0.83373,3.1715,65.91,-0.2708,0.0051,0.2759,1343.8508,0.150972,-422.098808,-422.089122,-422.088177,-422.13435,32.961,-1674.4958438291,-1684.414878592,-1694.490790605,-1556.158941591 -gdb_7179,CCCC(C)CC=O,5.81288,0.75235,0.70236,2.8442,79.88,-0.2471,-0.0191,0.228,1643.7668,0.197328,-350.228652,-350.218271,-350.217327,-350.265032,36.058,-2028.6405881231,-2041.6789701251,-2054.127493667,-1884.5996622271 -gdb_7180,CCCC(C)NC=O,2.55301,1.21819,0.92096,3.5594,76.54,-0.2482,0.0345,0.2827,1338.3961,0.187278,-366.304557,-366.294467,-366.293523,-366.341111,35.238,-1927.667487424,-1939.9992942921,-1951.854821829,-1790.1131220611 -gdb_7181,CCCC(C)OC=O,2.73288,1.12512,0.84256,4.028,73.31,-0.2742,0.0106,0.2847,1394.2675,0.174387,-386.179251,-386.16935,-386.168406,-386.215039,34.179,-1861.3077831651,-1872.8696364901,-1884.132168022,-1730.010310041 -gdb_7182,CCCC(O)CC=O,5.73168,0.75952,0.70643,3.3146,72.88,-0.2427,-0.0199,0.2228,1608.3899,0.173894,-386.154951,-386.144903,-386.143959,-386.190776,34.838,-1846.059314465,-1857.528923967,-1868.791455499,-1714.7850591741 -gdb_7183,CCOC(C)CC=O,2.79274,1.12207,0.84902,3.2788,73.22,-0.2403,-0.0171,0.2232,1379.357,0.173278,-386.150794,-386.140669,-386.139725,-386.187012,34.622,-1843.4507595521,-1854.872050861,-1866.134582393,-1712.423115298 -gdb_7184,CN(CCO)CC=O,3.24397,1.10436,0.9606,2.279,69.57,-0.2419,-0.0325,0.2094,1252.2392,0.163207,-402.182386,-402.172963,-402.172019,-402.217306,33.007,-1714.670852536,-1725.64347491,-1736.313010437,-1589.206075567 -gdb_7185,COCC(C)CC=O,6.2948,0.78807,0.73704,3.0668,73.43,-0.2505,-0.021,0.2294,1535.5593,0.173481,-386.143252,-386.13311,-386.132166,-386.179303,34.316,-1838.7180866741,-1850.1287103301,-1861.391241862,-1707.5856484171 -gdb_7186,COCC(C)NC=O,4.12058,1.04042,0.92736,4.1258,70.36,-0.2452,0.0367,0.2819,1292.6523,0.163874,-402.219904,-402.210212,-402.209268,-402.255435,33.195,-1738.213735198,-1749.017557651,-1759.687093178,-1613.132366228 -gdb_7187,COCC(C)OC=N,3.14931,1.24504,1.02327,2.8587,70.87,-0.2529,0.0221,0.275,1201.7022,0.1631,-402.185397,-402.17566,-402.174716,-402.22077,33.293,-1716.5602821351,-1727.3358666831,-1738.00540221,-1591.3797667431 -gdb_7188,COCC(C)OC=O,4.53855,0.90188,0.79291,3.7885,67.14,-0.2705,0.008,0.2786,1422.6642,0.150631,-422.090822,-422.081125,-422.080181,-422.126687,32.392,-1669.4845569551,-1679.396689119,-1689.473228641,-1551.350340124 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-gdb_7193,CCCC(C)CCO,4.78057,0.71908,0.65464,1.3804,82.57,-0.261,0.0809,0.3419,1784.4509,0.221625,-351.41268,-351.401793,-351.400849,-351.449117,38.496,-2143.7771944611,-2158.2751623971,-2171.909677949,-1986.4010748061 -gdb_7194,CCCC(C)COC,5.2213,0.74743,0.68614,0.9171,83.35,-0.2503,0.0868,0.3371,1743.6842,0.221268,-351.40789,-351.397076,-351.396132,-351.444132,37.959,-2140.7714263511,-2155.3152024441,-2168.949717996,-1983.2729424411 -gdb_7195,CCCC(C)OCC,2.66915,1.05241,0.80284,0.9629,83.21,-0.2458,0.0875,0.3333,1543.3559,0.220822,-351.41677,-351.405922,-351.404978,-351.453327,38.292,-2146.343706271,-2160.866147058,-2174.50066261,-1989.0428876961 -gdb_7196,CCCC(CCC)O,5.58597,0.71523,0.6659,1.2801,82.81,-0.2601,0.0724,0.3325,1805.1952,0.22136,-351.421654,-351.410832,-351.409888,-351.457895,38.569,-2149.408460227,-2163.9472162481,-2177.5817318,-1991.909348808 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-gdb_7221,CC#CC(O)C(C)O,4.07787,1.00903,0.93992,2.4651,73.21,-0.248,0.033,0.281,1321.047,0.150486,-384.914155,-384.903995,-384.90305,-384.950072,35.2,-1695.3002772151,-1704.9225002211,-1714.998412234,-1577.454714524 -gdb_7222,CC(=O)C(=O)CC#C,5.16446,1.1676,0.96338,0.6083,64.64,-0.2457,-0.0898,0.1558,1146.3474,0.102291,-382.536306,-382.527229,-382.526285,-382.571257,30.738,-1458.8818689021,-1465.629473179,-1473.334028681,-1367.172056061 -gdb_7223,CC(=O)C(=O)CC#N,5.18091,1.17285,0.96757,4.1048,59.65,-0.2667,-0.1076,0.1592,1117.1782,0.092012,-398.642317,-398.633623,-398.632679,-398.677024,28.666,-1376.8005541571,-1382.899314128,-1390.010873625,-1291.315003087 -gdb_7224,C#CCC(=O)C(=N)N,5.20334,1.19956,0.98132,2.6371,65.98,-0.2524,-0.0585,0.194,1117.9123,0.104756,-378.710928,-378.702222,-378.701278,-378.744806,30.987,-1407.583635661,-1414.563418268,-1422.26797377,-1314.840315497 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-gdb_7245,[O-]C(=O)C(=N)NC=[NH2+],4.41397,1.25526,1.00157,9.4088,61.43,-0.2532,-0.0547,0.1985,1084.4478,0.095313,-431.95542,-431.947313,-431.946368,-431.988488,28.301,-1275.724541982,-1282.190394718,-1289.301326706,-1188.594289823 -gdb_7246,CC(C)C(=O)CC#C,4.58859,1.07237,0.99567,2.7063,74.36,-0.2444,-0.015,0.2294,1234.8787,0.149748,-347.795044,-347.785312,-347.784368,-347.830221,34.294,-1757.2329054791,-1767.124329846,-1777.200869368,-1639.1790098 -gdb_7247,CC(C)C(=O)CC#N,4.59416,1.08278,0.99556,5.7182,69.37,-0.2672,-0.0343,0.233,1204.9469,0.139508,-363.901917,-363.892565,-363.89162,-363.936884,32.213,-1675.6925034921,-1684.933201026,-1694.416117034,-1563.8842048901 -gdb_7248,CC(O)C(=O)CC#C,3.04889,1.46773,1.1625,2.5935,66.45,-0.2607,-0.034,0.2267,1045.3595,0.126788,-383.724136,-383.715066,-383.714122,-383.758136,32.466,-1576.404264458,-1584.933366786,-1593.823914298,-1470.726728786 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-gdb_7277,CC(O)C(C)CC#N,3.52403,1.16603,1.04058,5.3065,72,-0.2815,0.0425,0.324,1187.3505,0.163556,-365.087297,-365.077657,-365.076713,-365.12167,34.505,-1791.677501998,-1802.514582428,-1813.184117955,-1666.125501278 -gdb_7278,CC(O)C(O)CC#C,4.01784,1.13432,0.94382,0.8149,70.09,-0.2494,0.0499,0.2993,1227.4659,0.149857,-384.903244,-384.893385,-384.892441,-384.937794,35.611,-1688.453526516,-1698.264629731,-1708.341169253,-1569.750159022 -gdb_7279,CC(O)C(O)CC#N,4.0184,1.14009,0.94732,4.5157,65.18,-0.2717,0.0312,0.3028,1197.9405,0.139732,-401.011905,-401.002488,-401.001544,-401.046174,33.403,-1608.0351106211,-1617.234392561,-1626.717936078,-1495.532787065 -gdb_7280,CC(C)C(C)CC=O,3.76736,1.05019,0.87358,2.8603,79.35,-0.2469,-0.018,0.2289,1360.941,0.197046,-350.226754,-350.216433,-350.215489,-350.262676,36.636,-2027.4495760411,-2040.5256085831,-2052.974132125,-1883.1212510231 -gdb_7281,CC(C)C(C)NC=O,2.85217,1.37877,1.09016,3.6404,76.07,-0.2481,0.0344,0.2825,1177.6855,0.186946,-366.303456,-366.293425,-366.292481,-366.33902,35.827,-1926.976600015,-1939.3454299141,-1951.200957451,-1788.8010007421 -gdb_7282,CC(C)C(C)OC=O,2.77688,1.33566,1.09979,4.008,72.6,-0.2749,0.0105,0.2854,1174.9083,0.174191,-386.178617,-386.16877,-386.167826,-386.213766,34.694,-1860.909942459,-1872.5056812701,-1883.768212802,-1729.2114910841 -gdb_7283,CC(C)C(O)CC=O,3.99959,1.06879,0.89548,3.0346,72.24,-0.2483,-0.0168,0.2315,1306.036,0.17357,-386.155611,-386.145639,-386.144695,-386.190673,35.417,-1846.4734704051,-1857.9907705911,-1869.253302123,-1714.720425747 -gdb_7284,CC(O)C(C)CC=O,3.38844,1.10713,1.00197,4.1929,72.28,-0.2448,-0.0154,0.2294,1243.7786,0.173377,-386.154725,-386.144621,-386.143677,-386.190254,35.488,-1845.917497431,-1857.351966429,-1868.614497961,-1714.457499476 -gdb_7285,CC(O)C(C)NC=O,2.92739,1.38077,1.16441,4.113,69.16,-0.2448,0.0375,0.2823,1107.4179,0.163644,-402.233279,-402.223609,-402.222665,-402.268075,34.424,-1746.606668073,-1757.424295724,-1768.093831251,-1621.064079988 -gdb_7286,CC(O)C(C)OC=N,2.94362,1.32391,1.11528,3.3825,70.33,-0.2626,0.0186,0.2812,1150.255,0.163033,-402.203177,-402.193529,-402.192585,-402.237904,34.285,-1727.717392155,-1738.548825004,-1749.218360531,-1602.131505949 -gdb_7287,CC(O)C(C)OC=O,2.86327,1.35257,1.11517,3.2381,65.57,-0.2766,0.0014,0.2779,1123.3242,0.150775,-422.106432,-422.096952,-422.096008,-422.141171,33.299,-1679.279972445,-1689.328274062,-1699.404813584,-1560.4391804801 -gdb_7288,CC(O)C(O)CC=O,4.08295,1.07214,0.90018,2.949,65.28,-0.2492,-0.0188,0.2304,1260.2499,0.149824,-422.082301,-422.072482,-422.071538,-422.117361,34.34,-1664.137552766,-1673.973128832,-1684.049668354,-1545.49819119 -gdb_7289,CC(=O)C(O)CC#C,3.05305,1.52919,1.09831,2.4741,66.84,-0.2647,-0.03,0.2347,1053.6931,0.126877,-383.72723,-383.71817,-383.717226,-383.761402,32.268,-1578.3457773041,-1586.881154722,-1595.771702234,-1472.77617318 -gdb_7290,CC(=O)C(O)CC#N,4.28589,1.1884,0.98387,5.1427,62.53,-0.2878,-0.0502,0.2377,1129.9368,0.116236,-399.831989,-399.823153,-399.822208,-399.866167,30.412,-1495.4788212911,-1503.265580472,-1511.56250447,-1396.290356188 -gdb_7291,CC(CC#C)C(C)=O,4.29755,1.10008,1.00079,2.4348,74.17,-0.244,-0.0159,0.2281,1210.3639,0.149884,-347.799022,-347.789286,-347.788342,-347.834056,34.247,-1759.729136281,-1769.6180506121,-1779.694590134,-1641.585506815 -gdb_7292,CC(CC#C)C(N)=O,4.40251,1.09725,1.03331,3.4474,70.56,-0.2457,0.0261,0.2717,1168.5949,0.139621,-363.871177,-363.861533,-363.860589,-363.906233,33.913,-1656.4028768321,-1665.4603417381,-1674.943885255,-1544.6504265311 -gdb_7293,CC(CC#N)C(C)=O,4.33725,1.11057,1.00041,3.7971,69.06,-0.2613,-0.0301,0.2312,1180.1225,0.139627,-363.907728,-363.89835,-363.897405,-363.942627,32.142,-1679.338958291,-1688.563340591,-1698.046256599,-1567.4879890771 -gdb_7294,CC(CC#N)C(N)=O,4.46336,1.11637,1.02465,4.9191,65.39,-0.2628,0.0112,0.274,1138.2771,0.129429,-379.980046,-379.970816,-379.969872,-380.014777,31.78,-1576.1149828091,-1584.5430561881,-1593.4336037,-1470.53596605 -gdb_7295,CC(=O)N(C)CC#C,3.73738,1.30869,1.09499,3.3925,71.91,-0.2432,0.0256,0.2688,1110.3775,0.139334,-363.855986,-363.846488,-363.845544,-363.890959,32.932,-1646.870387613,-1656.0194688331,-1665.50301235,-1535.065854065 -gdb_7296,CN(CC#C)C(=O)N,3.93021,1.31748,1.08856,3.6922,67.94,-0.2395,0.0392,0.2787,1081.4549,0.129134,-379.918275,-379.909174,-379.90823,-379.952382,32.292,-1537.35312437,-1545.8621464101,-1554.752693922,-1431.382541995 -gdb_7297,CC(=O)N(C)CC#N,3.7103,1.32951,1.10891,4.5312,66.88,-0.2629,0.0077,0.2707,1077.5373,0.129051,-379.962828,-379.953728,-379.952784,-379.997461,30.85,-1565.310532847,-1573.820182396,-1582.710729908,-1459.670020206 -gdb_7298,CN(CC#N)C(=O)N,3.90043,1.33723,1.10034,5.4561,62.91,-0.2586,0.0191,0.2776,1049.6964,0.118729,-396.025279,-396.016497,-396.015553,-396.059285,30.307,-1455.894926062,-1463.71494322,-1472.012494727,-1356.238339245 -gdb_7299,NC(=O)C(O)CC#C,3.26057,1.56295,1.11939,3.6617,63.1,-0.2644,0.0129,0.2772,1012.46,0.11713,-399.802427,-399.793894,-399.79295,-399.835594,31.412,-1476.928400233,-1484.905294641,-1493.202846148,-1377.105523531 -gdb_7300,NC(=O)C(O)CC#N,4.46681,1.18407,1.01028,6.006,58.81,-0.2819,-0.0091,0.2728,1093.0464,0.106286,-415.904565,-415.89605,-415.895106,-415.938278,29.869,-1392.416743131,-1399.515752448,-1407.22030795,-1299.31386031 -gdb_7301,[NH3+]C(CC#C)C([O-])=O,4.57036,1.19234,0.97827,4.4329,62.71,-0.2585,0.0075,0.2661,1121.7264,0.117886,-399.799486,-399.791029,-399.790085,-399.832852,30.464,-1475.0828962641,-1483.1074813561,-1491.405032863,-1375.3848938531 -gdb_7302,NC(CC#N)C(N)=O,4.52167,1.20145,0.98117,4.0079,62.06,-0.2547,0.0104,0.2651,1112.4977,0.119309,-396.028442,-396.01982,-396.018876,-396.06207,30.675,-1457.879737029,-1465.800155627,-1474.097707134,-1357.98595181 -gdb_7303,CC(=O)C(O)CC=O,3.90772,1.15002,0.9377,2.6569,62.84,-0.2514,-0.0404,0.211,1185.7974,0.126561,-420.904218,-420.894998,-420.894054,-420.939373,31.255,-1552.7314874331,-1561.165835902,-1570.056383414,-1447.522700984 -gdb_7304,CC(CC=O)C(C)=O,4.22456,1.08412,0.92452,3.4287,69.66,-0.2509,-0.0251,0.2258,1243.9692,0.149751,-384.97548,-384.965829,-384.964885,-385.011087,32.971,-1733.7822666401,-1743.723891727,-1753.800431249,-1615.742176159 -gdb_7305,CC(CC=O)C(N)=O,4.19243,1.11916,0.92503,4.2308,66.01,-0.2502,-0.0213,0.2289,1204.5297,0.139688,-401.047006,-401.037583,-401.036639,-401.082437,32.523,-1630.0613040301,-1639.256820916,-1648.740364433,-1518.2881459321 -gdb_7306,CC(NC=[NH2+])C([O-])=O,3.80205,1.20327,1.00899,7.1748,65.93,-0.239,0.0045,0.2435,1149.9019,0.129601,-417.106026,-417.097163,-417.096219,-417.139976,31.338,-1518.492713866,-1527.1504555391,-1536.041003051,-1412.167588906 -gdb_7307,CC(NC=O)C(C)=O,3.9656,1.25606,1.05686,2.7853,66.16,-0.2515,-0.0311,0.2204,1122.1902,0.139887,-401.053282,-401.044088,-401.043144,-401.087702,31.868,-1633.9995505141,-1643.338766961,-1652.822310478,-1521.591980817 -gdb_7308,CC(NC=O)C(N)=O,2.94957,1.71742,1.21593,2.382,62.36,-0.2411,0.0065,0.2476,983.5233,0.130439,-417.126672,-417.118032,-417.117088,-417.159982,30.965,-1531.44826468,-1540.24594086,-1549.136488372,-1424.72153396 -gdb_7309,CC(OC=N)C(C)=O,3.67955,1.26642,0.99569,2.3217,67.65,-0.2524,-0.0246,0.2278,1158.3981,0.138652,-401.018552,-401.009088,-401.008144,-401.054134,32.234,-1612.206162944,-1621.375951961,-1630.859495478,-1500.527758705 -gdb_7310,CC(OC=N)C(N)=O,3.38879,1.36485,1.09524,1.2589,63.69,-0.2463,0.0092,0.2555,1082.1688,0.129034,-417.093755,-417.084682,-417.083738,-417.128598,31.485,-1510.792550927,-1519.31851571,-1528.209063222,-1405.0277915041 -gdb_7311,CC(OC=O)C(C)=O,3.58458,1.28429,1.00035,1.5583,62.95,-0.2606,-0.0316,0.229,1130.2382,0.126477,-420.921548,-420.912306,-420.911362,-420.956836,31.209,-1563.606218403,-1572.0267616741,-1580.917309186,-1458.480890651 -gdb_7312,CC(OC=O)C(N)=O,3.49143,1.45993,1.07389,6.7774,59.64,-0.2619,-0.0006,0.2612,1050.1789,0.116785,-436.990372,-436.981576,-436.980632,-437.024518,30.617,-1458.1897264751,-1466.000958507,-1474.298510014,-1358.725157412 -gdb_7313,CC(=O)N(C)CC=O,3.9569,1.20513,0.99653,3.959,67.16,-0.2438,-0.0309,0.2129,1163.8872,0.13906,-401.035471,-401.025972,-401.025028,-401.070871,31.858,-1622.822987715,-1631.970813917,-1641.454357434,-1511.030376838 -gdb_7314,CN(CC=O)C(=O)N,3.97309,1.22286,1.01082,4.2698,63.07,-0.2395,-0.0288,0.2108,1126.1477,0.128749,-417.098122,-417.08893,-417.087985,-417.133104,31.263,-1513.53288273,-1521.984173942,-1530.874093945,-1407.855347058 -gdb_7315,NC(=O)C(O)CC=O,4.09813,1.14581,0.95362,3.6051,58.96,-0.2489,-0.0259,0.2231,1152.1187,0.116425,-436.976506,-436.967535,-436.96659,-437.011194,30.859,-1449.488686681,-1457.190104638,-1465.487028636,-1350.364227496 -gdb_7316,CC([NH+]=CN)C([O-])=O,3.802,1.2033,1.00899,7.1751,65.93,-0.239,0.0045,0.2435,1149.8946,0.129599,-417.106028,-417.097165,-417.09622,-417.139977,31.339,-1518.493968884,-1527.1517105571,-1536.04163056,-1412.168216415 -gdb_7317,CC(=O)N(C)C=NC,3.98495,1.22297,0.95239,2.829,76.15,-0.2409,-0.013,0.2279,1221.4162,0.152044,-381.15956,-381.150105,-381.149161,-381.193771,32.827,-1688.419013521,-1698.483002863,-1708.559542385,-1569.14273031 -gdb_7318,CN=CN(C)C(=O)N,4.3263,1.21156,0.95892,2.944,71.7,-0.2335,0.0113,0.2448,1198.8968,0.141652,-397.224191,-397.215026,-397.214082,-397.25795,32.341,-1580.371376356,-1589.728163055,-1599.211706572,-1467.188833044 -gdb_7319,CCN=C(C(=O)C)N,3.82558,1.23593,1.02094,1.974,72.6,-0.2363,-0.049,0.1873,1187.9419,0.151767,-381.154995,-381.145367,-381.144423,-381.189853,33.876,-1685.554434936,-1695.509865221,-1705.586404743,-1566.684150048 -gdb_7320,CCN=C(C(=O)N)N,4.06482,1.23973,1.03238,1.8597,68.32,-0.2337,-0.0193,0.2144,1152.691,0.141793,-397.231362,-397.222097,-397.221153,-397.265572,33.241,-1584.871243395,-1594.165279194,-1603.648822711,-1471.971706642 -gdb_7321,CC(=O)C(=O)CCO,4.67694,1.03243,0.85905,1.4665,61.97,-0.2418,-0.0835,0.1583,1288.3172,0.126386,-420.90364,-420.894011,-420.893067,-420.939475,31.995,-1552.3687872311,-1560.546484519,-1569.437032031,-1447.5867069021 -gdb_7322,CCCC(=O)C(=O)C,4.55818,1.02913,0.85711,0.2305,69.21,-0.2382,-0.0805,0.1577,1354.4395,0.149809,-384.984265,-384.974386,-384.973442,-385.020418,33.287,-1739.2949332051,-1749.09348624,-1759.170025762,-1621.5974626381 -gdb_7323,CCCC(=O)C(=N)N,4.56787,1.05497,0.87145,1.8056,70.65,-0.247,-0.0497,0.1973,1322.6909,0.152376,-381.158266,-381.148839,-381.147895,-381.193156,33.42,-1687.6070168751,-1697.6885764691,-1707.765115991,-1568.756812275 -gdb_7324,CCCC(=O)C(=O)N,4.58844,1.05248,0.8697,1.1662,65.63,-0.2392,-0.0607,0.1785,1306.3647,0.140129,-401.060421,-401.051064,-401.05012,-401.095378,32.522,-1638.4793372651,-1647.716269745,-1657.199813262,-1526.408739901 -gdb_7325,CCNC(=N)C(=O)C,4.28973,1.13866,0.91569,0.4708,71.68,-0.2254,-0.0548,0.1706,1277.9201,0.152016,-381.154028,-381.14435,-381.143405,-381.189652,33.419,-1684.947633733,-1694.871688568,-1704.947600581,-1566.558020739 -gdb_7326,CCNC(=[NH2+])C([O-])=O,4.17668,1.19668,0.94152,9.0649,64.17,-0.2286,-0.0308,0.1978,1196.837,0.129965,-417.108035,-417.099234,-417.09829,-417.142582,30.668,-1519.753379447,-1528.4500266781,-1537.34057419,-1413.80287736 -gdb_7327,CCNC(=O)C(=O)C,4.23064,1.15367,0.96952,1.3578,67.31,-0.2386,-0.0596,0.179,1228.3496,0.140065,-401.059241,-401.049789,-401.048845,-401.094832,32.078,-1637.738876645,-1646.91619577,-1656.399739287,-1526.066119987 -gdb_7328,CCNC(=O)C(=N)N,4.23348,1.18894,0.98814,1.3809,68.38,-0.2376,-0.0168,0.2209,1196.265,0.142381,-397.233804,-397.22464,-397.223696,-397.268689,32.342,-1586.4036203731,-1595.761034581,-1605.244578098,-1473.927652195 -gdb_7329,CCNC(=O)C(=O)N,4.25995,1.18425,0.98553,0.3577,63.65,-0.2393,-0.0281,0.2112,1181.5678,0.130549,-417.136716,-417.127817,-417.126873,-417.171225,31.149,-1537.750965076,-1546.386116425,-1555.276663937,-1431.776617647 -gdb_7330,CCOC(=N)C(C)=O,4.00187,1.22937,0.95718,2.9482,67.1,-0.2609,-0.0594,0.2015,1204.7763,0.139661,-401.031253,-401.021984,-401.02104,-401.066,31.844,-1620.176154753,-1629.468308025,-1638.951851542,-1507.973780499 -gdb_7331,CCOC(=N)C(N)=O,4.30238,1.22473,0.96482,4.0719,63.45,-0.2626,-0.0295,0.2331,1175.4213,0.129749,-417.105655,-417.096702,-417.095758,-417.139792,31.302,-1518.2599080271,-1526.8611738901,-1535.751721402,-1412.05212725 -gdb_7332,CCOC(=O)C(=O)C,4.34518,1.22881,1.04669,1.4705,62.58,-0.2504,-0.0687,0.1818,1148.1054,0.127314,-420.927396,-420.918176,-420.917232,-420.962493,31.038,-1567.2758910351,-1575.710239504,-1584.600787016,-1462.0307090641 -gdb_7333,CCOC(=O)C(=N)N,4.51508,1.2035,0.96343,1.1185,64.33,-0.245,-0.0326,0.2124,1190.3727,0.129526,-417.099826,-417.090902,-417.089957,-417.134079,31.3,-1514.6021580661,-1523.22162169,-1532.111541693,-1408.467168333 -gdb_7334,CCOC(=O)C(=O)N,4.53664,1.20067,0.96079,1.8293,59.38,-0.2486,-0.0426,0.2059,1175.011,0.117284,-437.003342,-436.994438,-436.993494,-437.037837,30.463,-1466.3285182051,-1474.071979265,-1482.369530772,-1367.082949783 -gdb_7335,C[NH2+]CC(=O)C([O-])=O,5.01569,1.07291,1.02823,12.9178,61.67,-0.1976,-0.0208,0.1768,1155.6876,0.117031,-436.91929,-436.910797,-436.909853,-436.953531,28.7,-1413.5851317371,-1421.586498996,-1429.8840505031,-1314.180176029 -gdb_7336,CC(=O)C(=O)COC,4.75449,1.09148,0.90259,0.9346,63.18,-0.2422,-0.0847,0.1576,1259.6819,0.125907,-420.890457,-420.880865,-420.879921,-420.926116,31.5,-1544.0963360841,-1552.297251205,-1561.187798717,-1439.203814171 -gdb_7337,COCC(=O)C(=N)N,4.76803,1.12062,0.91838,2.196,64.47,-0.2485,-0.0529,0.1956,1228.4453,0.128448,-417.06506,-417.055886,-417.054942,-417.099472,31.699,-1492.7861801721,-1501.248766546,-1510.139314058,-1386.75096437 -gdb_7338,COCC(=O)C(=O)N,4.7895,1.11783,0.91668,0.6168,59.59,-0.2433,-0.0645,0.1788,1212.1309,0.116251,-436.966795,-436.957737,-436.956793,-437.001235,30.724,-1443.3949467821,-1451.041771456,-1459.339322963,-1344.114865365 -gdb_7339,C(CO)C(=O)C(=N)N,4.70589,1.04816,0.86735,1.8377,62.97,-0.2416,-0.0599,0.1817,1261.3064,0.129211,-417.075493,-417.066334,-417.06539,-417.109859,32.199,-1499.332981569,-1507.804980578,-1516.69552809,-1393.268900353 -gdb_7340,C(CO)C(=O)C(=O)N,4.71215,1.05547,0.87149,2.3817,58.4,-0.2427,-0.0642,0.1784,1241.1185,0.116681,-436.979656,-436.970537,-436.969593,-437.014333,31.246,-1451.465340031,-1459.073886656,-1467.371438163,-1352.333978247 -gdb_7341,CC(C)C(=O)CCO,4.26826,0.94408,0.87753,1.1386,71.67,-0.241,-0.0101,0.2309,1389.0533,0.173948,-386.162882,-386.152635,-386.151691,-386.198964,35.487,-1851.0360883441,-1862.380823555,-1873.643355087,-1719.923102866 -gdb_7342,CC(O)C(=O)CCO,4.33009,0.99786,0.85055,2.2393,64.84,-0.2632,-0.0269,0.2363,1329.5921,0.150718,-422.0914,-422.081713,-422.080769,-422.126692,33.707,-1669.8472571571,-1679.765664411,-1689.842203933,-1551.353477669 -gdb_7343,CCCC(=O)C(C)C,4.17482,0.93865,0.87765,2.3853,78.99,-0.237,-0.0064,0.2306,1457.6642,0.197304,-350.242871,-350.232375,-350.231431,-350.27942,36.771,-2037.563138594,-2050.529357061,-2062.977880603,-1893.6282617191 -gdb_7344,CCCC(=O)C(C)O,4.23199,0.99484,0.84895,2.9139,72.07,-0.26,-0.0233,0.2367,1396.8221,0.174189,-386.171549,-386.161665,-386.160721,-386.206972,34.947,-1856.4747088471,-1868.0472298251,-1879.309761357,-1724.9481949381 -gdb_7345,CCCC(=O)N(C)C,4.20779,1.04914,0.86218,3.2945,77.54,-0.2333,0.0365,0.2697,1394.8168,0.186768,-366.300969,-366.290574,-366.289629,-366.33711,35.561,-1925.4159851321,-1937.556401755,-1949.411301783,-1787.602458552 -gdb_7346,CCNC(=O)C(C)C,4.00017,1.03072,0.98981,3.3214,76.77,-0.2387,0.0383,0.2771,1334.2409,0.187116,-366.312856,-366.30257,-366.301626,-366.349775,35.962,-1932.875184615,-1945.083999719,-1956.939527256,-1795.549860037 -gdb_7347,CCNC(=O)C(C)O,3.94242,1.12567,0.97319,4.2154,69.28,-0.2538,0.0226,0.2764,1255.5419,0.163857,-402.241402,-402.231653,-402.230709,-402.277544,34.202,-1751.70392368,-1762.47197812,-1773.141513647,-1627.005962709 -gdb_7348,CCNC(=O)N(C)C,4.10975,1.14432,0.92179,3.6048,74.45,-0.2252,0.0674,0.2925,1306.8005,0.175752,-382.35941,-382.34908,-382.348136,-382.39547,35.086,-1813.4840672571,-1824.776091712,-1836.038623244,-1681.997086415 -gdb_7349,CCOC(=N)C(C)C,3.94138,1.11392,0.94555,1.2476,76.61,-0.2565,0.0364,0.2929,1324.5158,0.186987,-366.287279,-366.277329,-366.276385,-366.322431,35.508,-1916.8253869221,-1929.24504505,-1941.100572587,-1778.391253941 -gdb_7350,CCOC(=N)C(C)O,4.02773,1.13963,0.93632,1.8674,69.41,-0.2595,0.0334,0.2929,1270.9314,0.163541,-402.213282,-402.203618,-402.202674,-402.248108,34.218,-1734.0583706,-1744.879763305,-1755.549298832,-1608.534607785 -gdb_7351,CCOC(=O)C(C)C,4.07345,1.10094,0.95592,1.859,72.4,-0.2618,0.0196,0.2814,1309.1892,0.174457,-386.192824,-386.182764,-386.181819,-386.22903,34.724,-1869.824962822,-1881.287042216,-1892.548946239,-1738.78978846 -gdb_7352,CCOC(=O)C(C)N,4.14426,1.09749,0.9552,1.9885,68.85,-0.2427,0.0159,0.2586,1283.1705,0.163748,-402.237276,-402.227312,-402.226368,-402.273203,34.245,-1749.1148215461,-1759.747961551,-1770.417497078,-1624.28194614 -gdb_7353,CCOC(=O)C(C)O,4.18206,1.13092,0.94823,3.0755,65.41,-0.2649,0.0053,0.2702,1252.5701,0.151179,-422.11963,-422.110062,-422.109118,-422.154861,33.157,-1687.561836227,-1697.5549170521,-1707.6314565741,-1569.02977869 -gdb_7354,CCOC(=O)N(C)C,4.13194,1.20927,0.95792,2.3149,70.64,-0.2343,0.0652,0.2995,1251.8269,0.163416,-402.245041,-402.2349,-402.233956,-402.281248,33.718,-1753.9874289311,-1764.509499843,-1775.17903537,-1629.330256045 -gdb_7355,CN(C)C(=O)CCO,4.30678,1.0541,0.86509,2.1081,70.16,-0.2356,0.0335,0.2691,1327.2339,0.163462,-402.22168,-402.21154,-402.210596,-402.257463,34.267,-1739.328191182,-1749.850889603,-1760.52042513,-1614.40495448 -gdb_7356,CC(C)C(=O)COC,4.31582,0.96534,0.9375,3.4249,72.97,-0.2402,-0.0094,0.2308,1368.3204,0.17342,-386.149151,-386.138963,-386.138019,-386.185521,34.936,-1842.4197622651,-1853.8015205071,-1865.064052039,-1711.4874993791 -gdb_7357,COCC(=O)C(C)O,3.40616,1.26618,1.02628,3.7066,65.51,-0.2617,-0.029,0.2327,1176.4243,0.150397,-422.080484,-422.070859,-422.069915,-422.115399,33.307,-1662.9973689131,-1672.954681725,-1683.031221247,-1544.2670185321 -gdb_7358,CN(C)C(=O)COC,4.36851,1.11204,0.90664,4.3306,71.25,-0.2351,0.0346,0.2697,1301.3433,0.162636,-402.205786,-402.195551,-402.194607,-402.242609,33.824,-1729.354563136,-1739.8176482021,-1750.487183729,-1605.0839357941 -gdb_7359,CC(=O)C(O)CCO,3.7345,1.06449,0.88471,2.1585,65.18,-0.2659,-0.0268,0.239,1287.7035,0.150592,-422.091726,-422.081981,-422.081037,-422.126905,33.767,-1670.0518250911,-1679.933836823,-1690.010376345,-1551.487137086 -gdb_7360,CC(CC[NH3+])C([O-])=O,2.83917,1.58032,1.08859,6.5112,67.96,-0.239,0.0367,0.2756,1102.6149,0.165886,-402.241811,-402.232954,-402.23201,-402.275447,32.388,-1751.9605748611,-1763.2883673291,-1773.957902856,-1625.690076336 -gdb_7361,CC(CCO)C(C)=O,3.77075,0.9791,0.89558,3.7203,71.8,-0.2392,-0.0092,0.23,1357.8547,0.17367,-386.159855,-386.149455,-386.14851,-386.196457,35.613,-1849.1366186011,-1860.385344935,-1871.647248958,-1718.3499378031 -gdb_7362,CC(CCO)C(N)=O,3.4974,1.00729,0.92476,2.3657,68.23,-0.2427,0.0333,0.2761,1305.9645,0.163639,-402.233111,-402.222852,-402.221908,-402.269722,35.215,-1746.5012465611,-1756.949271411,-1767.618806938,-1622.097587311 -gdb_7363,CCCC(C)C(C)=O,3.70959,0.97827,0.89223,2.5564,79.02,-0.2371,-0.0072,0.2299,1422.9802,0.1971,-350.240559,-350.229949,-350.229005,-350.277199,36.895,-2036.1123377861,-2049.007020227,-2061.455543769,-1892.2345642301 -gdb_7364,CCCC(C)C(N)=O,3.43259,1.01432,0.92968,3.4046,75.58,-0.2393,0.038,0.2772,1363.9676,0.186868,-366.31302,-366.302455,-366.301511,-366.349867,36.55,-1932.9780960911,-1945.0118361841,-1956.867363721,-1795.6075908651 -gdb_7365,CCCC([NH3+])C([O-])=O,3.93091,1.04534,0.86564,5.1331,67.81,-0.249,0.0192,0.2682,1335.3459,0.16516,-402.242373,-402.233101,-402.232157,-402.27697,33.101,-1752.3132349191,-1763.3806111521,-1774.050146679,-1626.645772543 -gdb_7366,CCCC(O)C(C)=O,3.65979,1.05946,0.88578,2.8015,72.47,-0.2637,-0.0252,0.2386,1351.3241,0.174072,-386.171632,-386.161702,-386.160757,-386.206916,35.006,-1856.526792094,-1868.070447658,-1879.332351681,-1724.913054434 -gdb_7367,CCCC(O)C(N)=O,3.81926,1.05292,0.90154,3.9367,68.64,-0.2584,0.0197,0.2781,1317.8265,0.163848,-402.243536,-402.233777,-402.232832,-402.278541,34.675,-1753.0430278861,-1763.804807236,-1774.473715254,-1627.6315891821 -gdb_7368,CCCN(C)C(=O)C,3.51058,1.19303,0.96681,3.4256,76.6,-0.2305,0.037,0.2676,1288.8073,0.186961,-366.302441,-366.292192,-366.291248,-366.338243,35.517,-1926.33967838,-1938.571711317,-1950.427238854,-1788.313426249 -gdb_7369,CCCN(C)C(=O)N,3.60798,1.20294,0.96948,3.5231,72.71,-0.2273,0.0633,0.2906,1255.5465,0.176609,-382.365082,-382.355146,-382.354202,-382.400395,34.906,-1817.043298305,-1828.582561306,-1839.845092838,-1685.08756824 -gdb_7370,CC[NH2+]C(C)C([O-])=O,3.20207,1.24758,1.04235,5.1717,68.28,-0.2454,0.0228,0.2681,1198.2434,0.164747,-402.237971,-402.228696,-402.227752,-402.27253,32.881,-1749.5509403011,-1760.6164340071,-1771.285969534,-1623.8596325831 -gdb_7371,CCOC(C)C(C)=O,3.4635,1.20866,0.94528,2.8073,72.5,-0.2402,-0.0113,0.2289,1268.4367,0.173001,-386.161489,-386.151253,-386.150308,-386.197689,35.335,-1850.1619683071,-1861.513606117,-1872.77551014,-1719.123028891 -gdb_7372,CCOC(C)C(N)=O,3.70167,1.19222,0.95762,3.4957,68.91,-0.2381,0.0361,0.2742,1240.2973,0.163243,-402.236691,-402.226778,-402.225834,-402.272217,34.7,-1748.7477287811,-1759.412871745,-1770.082407272,-1623.663222266 -gdb_7373,CC(=O)N(C)CCO,2.94372,1.60267,1.14388,5.1641,69.29,-0.2411,0.016,0.2571,1082.8779,0.164153,-402.227647,-402.218123,-402.217179,-402.262565,33.385,-1743.072537385,-1753.98178135,-1764.651316877,-1617.606505398 -gdb_7374,CN(CCO)C(=O)N,3.00892,1.63378,1.16118,5.6418,65.59,-0.2361,0.0443,0.2804,1044.733,0.153835,-418.291261,-418.282083,-418.281139,-418.325605,32.732,-1634.3867235671,-1644.623905393,-1654.700444915,-1514.937875381 -gdb_7375,C[NH2+]CC(C)C([O-])=O,3.79957,1.08867,0.88605,15.2714,72.95,-0.1663,-0.0183,0.1479,1299.7867,0.16451,-402.163264,-402.153604,-402.15266,-402.198749,33.398,-1702.6716254381,-1713.4955281791,-1724.1650637061,-1577.5613910541 -gdb_7376,C[NH2+]CC(N)C([O-])=O,2.61123,0.5128,0.45646,2.3418,66.76,-0.2102,0.0318,0.242,2369.8146,0.146733,-418.285103,-418.271591,-418.270647,-418.331811,39.517,-1630.522523145,-1638.0400809651,-1648.116620487,-1518.8321962351 -gdb_7377,C[NH2+]CC(O)C([O-])=O,2.67667,1.61887,1.42893,4.4349,59.93,-0.2504,0.015,0.2654,964.5987,0.142583,-438.161526,-438.153044,-438.152099,-438.195028,30.431,-1565.247781947,-1575.0331572931,-1584.5160733011,-1452.008135316 -gdb_7378,COCC(C)C(C)=O,4.00322,1.04192,0.93242,1.6588,72.5,-0.2409,-0.0113,0.2296,1323.2874,0.173424,-386.155318,-386.144983,-386.144039,-386.191474,35.09,-1846.2896102681,-1857.5791246871,-1868.841656219,-1715.223060456 -gdb_7379,COCC(C)C(N)=O,3.86966,1.04091,0.98428,2.7782,69.09,-0.2419,0.0325,0.2745,1272.1193,0.163215,-402.227512,-402.217285,-402.21634,-402.263978,34.707,-1742.9878236701,-1753.455928808,-1764.124836826,-1618.493175615 -gdb_7380,COCC([NH3+])C([O-])=O,3.96459,1.12257,0.96635,4.6708,61.41,-0.2533,0.0192,0.2725,1207.2886,0.141806,-438.156489,-438.147572,-438.146628,-438.190649,31.067,-1562.0870191141,-1571.5994280451,-1581.082971562,-1449.2602734051 -gdb_7381,COCC(O)C(C)=O,3.06372,1.34765,1.02404,2.8389,65.56,-0.262,-0.0238,0.2382,1165.5603,0.150539,-422.084537,-422.07494,-422.073996,-422.119492,33.132,-1665.5406628901,-1675.515545954,-1685.592085476,-1546.835412869 -gdb_7382,COCC(O)C(N)=O,3.37697,1.35845,1.02682,4.2292,61.74,-0.2581,0.0228,0.281,1128.6775,0.140996,-438.160511,-438.151487,-438.150543,-438.194463,32.139,-1564.6108603121,-1574.05612578,-1583.539669297,-1451.653592731 -gdb_7383,NC(=O)C(O)CCO,3.91754,1.04518,0.89284,3.1249,61.31,-0.2561,0.0159,0.272,1261.4556,0.140515,-438.163888,-438.154366,-438.153422,-438.198736,33.399,-1566.729958205,-1575.862724191,-1585.346267708,-1454.334938688 -gdb_7384,[NH3+]C(CCO)C([O-])=O,4.02707,1.17227,0.99189,4.6286,60.5,-0.246,0.0236,0.2696,1152.4262,0.142687,-438.165719,-438.157151,-438.156207,-438.199233,31.076,-1567.8789271841,-1577.610336756,-1587.0938802731,-1454.646810661 -gdb_7385,[NH3+]CCC(O)C([O-])=O,4.11398,1.22232,1.01205,6.5412,60.79,-0.2486,0.0259,0.2745,1135.514,0.142808,-438.171662,-438.163282,-438.162338,-438.205085,30.523,-1571.6082131711,-1581.457594435,-1590.9411379521,-1458.318993329 -gdb_7386,CC(C)C(C)CCO,3.41139,0.99825,0.81405,1.3,81.97,-0.2611,0.08,0.3412,1475.5167,0.221216,-351.410348,-351.399454,-351.39851,-351.446746,39.116,-2142.3138434731,-2156.8074188461,-2170.441934398,-1984.9132509671 -gdb_7387,CC(C)C(O)CCO,3.65072,0.99834,0.82587,0.3515,74.86,-0.2572,0.0715,0.3287,1428.21,0.197737,-387.340943,-387.330408,-387.329464,-387.376439,37.872,-1962.428348479,-1975.369466586,-1987.817990128,-1817.576680955 -gdb_7388,CC(O)C(C)CCO,3.47207,1.00668,0.82859,2.7117,74.84,-0.2603,0.0734,0.3337,1421.4056,0.197668,-387.338921,-387.328356,-387.327412,-387.374637,37.894,-1961.1595252811,-1974.081818118,-1986.53034166,-1816.445909737 -gdb_7389,CC(O)C(O)CCO,3.73593,1.00352,0.83493,1.352,67.72,-0.2508,0.0686,0.3194,1378.1195,0.173956,-423.267491,-423.257134,-423.25619,-423.302842,36.808,-1780.0033245621,-1791.2784062741,-1802.540937806,-1648.175606333 -gdb_7390,CCCC(C)C(C)C,3.36001,0.98624,0.81405,0.0034,89.16,-0.2941,0.0839,0.378,1545.6439,0.244627,-315.49024,-315.479198,-315.478254,-315.526677,40.338,-2328.78002535,-2344.9584623881,-2359.77896995,-2158.288967595 -gdb_7391,CCCC(C)C(C)O,3.75115,0.92643,0.8693,1.451,81.83,-0.2586,0.0708,0.3294,1486.4879,0.221021,-351.418901,-351.408047,-351.407103,-351.454864,39.233,-2147.6809279501,-2162.1996036831,-2175.834119235,-1990.007369029 -gdb_7392,CCCC(O)C(C)C,3.87361,0.93062,0.8732,1.3839,81.91,-0.2595,0.0685,0.328,1486.7572,0.220961,-351.420789,-351.40996,-351.409015,-351.456465,39.25,-2148.8656649421,-2163.4000284001,-2177.033916443,-1991.012010938 -gdb_7393,CCCC(O)C(C)O,4.19791,0.94011,0.89492,2.267,75.12,-0.2561,0.0626,0.3187,1423.7731,0.197928,-387.350508,-387.340163,-387.339219,-387.385616,37.569,-1968.430472064,-1981.4908168811,-1993.939340423,-1823.3353310481 -gdb_7394,CCOC(C)C(C)C,3.2894,1.14056,0.90671,0.8998,82.72,-0.2455,0.0845,0.33,1392.2559,0.220442,-351.415955,-351.40513,-351.404186,-351.452005,38.894,-2145.832286436,-2160.36915993,-2174.003675482,-1988.213320798 -gdb_7395,CCOC(C)C(C)O,3.36759,1.14178,0.90609,1.8295,75.51,-0.2481,0.0756,0.3237,1342.6662,0.196855,-387.342512,-387.3319,-387.330955,-387.378362,37.765,-1963.4129101001,-1976.305710014,-1988.753606047,-1818.783380762 -gdb_7396,COCC(C)C(C)C,3.56615,1.04641,0.85582,1.003,82.78,-0.25,0.0841,0.334,1442.1147,0.221019,-351.405563,-351.394802,-351.393858,-351.441485,38.52,-2139.311212908,-2153.888246978,-2167.52276253,-1981.611926118 -gdb_7397,COCC(C)C(C)O,3.96977,0.98507,0.91908,0.5002,75.34,-0.2482,0.0715,0.3197,1379.363,0.197318,-387.334166,-387.323606,-387.322661,-387.369724,37.429,-1958.175719986,-1971.101150368,-1983.549046401,-1813.3629580201 -gdb_7398,COCC(O)C(C)C,3.04779,1.13711,1.02586,1.8445,75.11,-0.2573,0.0677,0.325,1297.2355,0.197351,-387.332855,-387.322303,-387.321359,-387.368634,37.384,-1957.353055687,-1970.283506141,-1982.732029683,-1812.67897321 -gdb_7399,COCC(O)C(C)O,3.26499,1.14138,1.04281,1.9513,68.21,-0.2511,0.0629,0.314,1246.0015,0.17425,-423.263402,-423.253288,-423.252344,-423.298434,35.816,-1777.437440261,-1788.8650066601,-1800.127538192,-1645.409546661 -gdb_7400,CC(=O)C(=O)C(=O)C,3.46291,1.5234,1.25019,1.685,59.27,-0.2403,-0.0977,0.1426,992.0609,0.102075,-419.716513,-419.707206,-419.706262,-419.75184,30.445,-1435.2875305021,-1441.8901802,-1449.594735702,-1343.5576373731 -gdb_7401,CC(=O)C(=O)C(=N)N,3.3114,1.5662,1.33058,4.2108,60.7,-0.2373,-0.0685,0.1688,952.4436,0.10439,-415.890828,-415.881829,-415.880885,-415.925151,30.775,-1383.7966519981,-1390.591946959,-1398.296502461,-1291.0765496671 -gdb_7402,CC(=O)C(=O)C(=O)N,3.29069,1.58865,1.32736,3.2894,55.61,-0.2404,-0.0835,0.1569,934.8025,0.092216,-435.790794,-435.781909,-435.780965,-435.825461,29.751,-1333.2953551871,-1339.27363343,-1346.385192927,-1247.5286800851 -gdb_7403,C(=O)(C(=N)N)C(=N)N,3.47872,1.72959,1.19045,4.2315,62.68,-0.2355,-0.0755,0.16,954.5261,0.107223,-412.06154,-412.053248,-412.052303,-412.094875,30.119,-1330.044858567,-1337.283174882,-1344.987102875,-1236.344587178 -gdb_7404,C(=O)(C(=N)N)C(=O)N,3.53237,1.74046,1.18375,2.5307,57.56,-0.2437,-0.0895,0.1542,938.0175,0.095362,-431.963077,-431.955071,-431.954127,-431.996125,29.019,-1280.529378395,-1287.05860954,-1294.170169037,-1193.386576056 -gdb_7405,C(=O)(C(=O)N)C(=O)N,3.60147,1.63582,1.24536,3.808,52.45,-0.2414,-0.0894,0.152,920.541,0.082571,-451.862667,-451.85431,-451.853366,-451.896351,28.932,-1229.7921382,-1235.212560942,-1241.731124434,-1149.785995718 -gdb_7406,CC(=O)C(C(=O)C)O,2.72455,1.70901,1.31999,4.4902,62.39,-0.2473,-0.0454,0.2019,978.4067,0.12593,-420.91073,-420.901293,-420.900349,-420.945721,32.264,-1556.8178260411,-1565.116005057,-1574.006552569,-1451.506128116 -gdb_7407,CC(=O)C(O)C(N)=O,2.85418,1.83153,1.27023,0.8927,58.7,-0.2515,-0.0349,0.2166,944.785,0.116994,-436.995806,-436.987258,-436.986314,-437.029095,30.763,-1461.5996103811,-1469.566464645,-1477.864016152,-1361.597266105 -gdb_7408,CC(C(=O)C)C(=O)C,2.91361,1.59028,1.25719,3.835,68.3,-0.2447,-0.0283,0.2164,1038.8479,0.149285,-384.987152,-384.977202,-384.976257,-385.022785,33.945,-1741.106551688,-1750.860551584,-1760.936463597,-1623.082776441 -gdb_7409,CC(C(C)=O)C(N)=O,3.0262,1.47451,1.34253,2.3927,65.51,-0.2422,-0.0313,0.2109,1010.4671,0.140179,-401.063255,-401.054011,-401.053067,-401.097708,32.627,-1640.2576977711,-1649.565538768,-1659.049082285,-1527.870835871 -gdb_7410,CC(C(N)=[NH2+])C([O-])=O,3.58812,0.8617,0.8072,0.4099,65.03,-0.1856,0.0459,0.2315,1434.602,0.127558,-417.121047,-417.110588,-417.109644,-417.159144,34.229,-1527.918526555,-1535.5747638641,-1544.465311376,-1424.1956814181 -gdb_7411,CC(C(=O)N)C(=O)N,3.02077,1.50618,1.40303,3.08,61.76,-0.2401,0.0085,0.2486,965.1785,0.130093,-417.13688,-417.127831,-417.126887,-417.171041,32.182,-1537.8538765521,-1546.394901551,-1555.285449063,-1431.6611559911 -gdb_7412,CC(=N)N(C)C(=O)C,3.13382,1.7932,1.16654,1.3599,71.89,-0.2454,-0.0062,0.2392,1030.2585,0.152746,-381.162186,-381.152993,-381.152049,-381.197605,32.57,-1690.066852155,-1700.295248855,-1710.371788377,-1571.548599816 -gdb_7413,CC(=N)N(C)C(=O)N,3.27546,1.79023,1.17456,3.7446,67.46,-0.2402,0.0062,0.2464,999.1002,0.142117,-397.234716,-397.225907,-397.224963,-397.268451,31.845,-1586.975908581,-1596.556088484,-1606.039632001,-1473.778305053 -gdb_7414,CC(=O)N(C)C(=O)C,3.30187,1.69244,1.17115,5.7983,66.67,-0.234,-0.0165,0.2175,1027.4666,0.139329,-401.050038,-401.040709,-401.039764,-401.084745,32.315,-1631.963911318,-1641.21841405,-1650.701330058,-1519.736436704 -gdb_7415,CC(=O)N(C)C(=O)N,3.30919,1.80152,1.18377,2.2489,62.85,-0.264,-0.0083,0.2557,978.4504,0.129726,-417.138616,-417.129872,-417.128928,-417.17218,31.147,-1538.9432321761,-1547.67564742,-1556.566194932,-1432.375888742 -gdb_7416,CN(C(=O)N)C(=O)N,3.34735,1.75377,1.23716,6.4022,59.17,-0.2435,0.0181,0.2617,949.266,0.118729,-433.180772,-433.172012,-433.171068,-433.214782,31.192,-1416.792330236,-1424.625525083,-1432.92307659,-1316.882229783 -gdb_7417,NC(=[NH2+])C(O)C([O-])=O,2.31654,1.59513,1.17057,1.4697,55.88,-0.1872,0.0372,0.2245,1025.7612,0.104369,-453.04302,-453.033109,-453.032164,-453.079452,32.819,-1342.6226489631,-1348.845028207,-1356.5489562001,-1250.969939441 -gdb_7418,C(C(=O)N)(C(=O)N)O,2.92194,1.77556,1.34914,5.8214,54.98,-0.2545,-0.0069,0.2476,908.099,0.10675,-453.055468,-453.04719,-453.046246,-453.088434,30.242,-1350.4338809951,-1357.680982436,-1365.385537938,-1256.606225279 -gdb_7419,NC(C(N)=[NH2+])C([O-])=O,2.28508,1.56093,1.1391,0.7468,59.52,-0.184,0.0477,0.2317,1062.848,0.116984,-433.166605,-433.156444,-433.1555,-433.203727,33.571,-1407.902410233,-1414.8564649711,-1423.154016478,-1309.945117788 -gdb_7420,C(C(=O)N)(C(=O)N)N,2.92049,1.76789,1.30164,5.2841,58.31,-0.2369,-0.0036,0.2334,933.9895,0.119692,-433.17706,-433.168564,-433.16762,-433.210046,31.244,-1414.463016828,-1422.461874051,-1430.759425558,-1313.910347159 -gdb_7421,NC(=O)C([NH3+])C([O-])=O,2.99577,1.86152,1.26058,2.4019,54.24,-0.2668,-0.0063,0.2605,912.844,0.108264,-453.070322,-453.062631,-453.061687,-453.102617,28.32,-1359.754899681,-1367.3703489051,-1375.074904407,-1265.506185426 -gdb_7422,CC(C)C(=O)C(=O)C,3.27448,1.46097,1.17298,0.3503,68.64,-0.2367,-0.0812,0.1555,1089.0529,0.149838,-384.983963,-384.974128,-384.973184,-385.019307,33.816,-1739.1054254871,-1748.9315889181,-1759.00812844,-1620.9003001391 -gdb_7423,CC(C)C(=O)C(=N)N,3.27421,1.49242,1.20347,1.8839,70.25,-0.2469,-0.0511,0.1957,1062.7372,0.152449,-381.158056,-381.148673,-381.147728,-381.192191,33.893,-1687.475239985,-1697.584409975,-1707.660321988,-1568.15126609 -gdb_7424,CC(C)C(=O)C(=O)N,3.30257,1.51544,1.19178,1.126,65.19,-0.2382,-0.0623,0.1759,1044.5689,0.140188,-401.060419,-401.051109,-401.050164,-401.094578,33.016,-1638.4780822471,-1647.74450765,-1657.227423658,-1525.906732701 -gdb_7425,CC(O)C(=O)C(C)=O,3.35767,1.51288,1.16369,1.9257,62.11,-0.2553,-0.0964,0.1589,1036.6815,0.12644,-420.910014,-420.900654,-420.89971,-420.944734,32.257,-1556.3685295971,-1564.715026806,-1573.605574318,-1450.886776733 -gdb_7426,CC(O)C(=O)C(N)=N,3.36159,1.54444,1.19561,3.7887,63.49,-0.2576,-0.066,0.1917,1010.4736,0.129006,-417.084539,-417.075598,-417.074654,-417.118042,32.445,-1505.0094279831,-1513.618223954,-1522.508771466,-1398.4038065 -gdb_7427,CC(O)C(=O)C(N)=O,3.39099,1.56402,1.1843,2.921,58.64,-0.2561,-0.0779,0.1782,993.1677,0.11674,-436.986125,-436.977253,-436.976309,-437.019744,31.524,-1455.5246957521,-1463.2882371,-1471.585788607,-1355.729429446 -gdb_7428,CC(=O)C(=N)N(C)C,3.08681,1.56867,1.28725,3.3427,71.28,-0.2291,-0.0368,0.1923,1027.7539,0.151196,-381.133948,-381.124062,-381.123118,-381.169536,33.522,-1672.347253013,-1682.140785976,-1692.217325498,-1553.935049695 -gdb_7429,CN(C)C(=[NH2+])C([O-])=O,3.31377,1.70707,1.14299,8.7929,64.41,-0.2235,-0.0305,0.1931,1007.9659,0.129275,-417.091698,-417.082822,-417.081878,-417.125473,31.156,-1509.501764914,-1518.1513489701,-1527.041896482,-1403.066825879 -gdb_7430,CC(=O)C(=O)N(C)C,3.29648,1.62171,1.17541,2.4082,67.61,-0.2349,-0.0496,0.1853,1041.1601,0.139132,-401.042072,-401.032283,-401.031339,-401.077598,32.615,-1626.9651746241,-1635.931023216,-1645.414566733,-1515.251629881 -gdb_7431,CN(C)C(=O)C(=N)N,3.33604,1.67881,1.16379,0.9904,69.08,-0.2373,-0.0194,0.2179,1026.4237,0.141879,-397.213709,-397.204487,-397.203543,-397.248208,32.324,-1573.793827018,-1583.114845704,-1592.598389221,-1461.075640366 -gdb_7432,CN(C)C(=O)C(=O)N,3.3864,1.6957,1.14617,0.7723,64.33,-0.236,-0.031,0.205,1012.0369,0.129667,-417.119409,-417.110231,-417.109287,-417.154422,31.539,-1526.8906668131,-1535.350743151,-1544.241290663,-1421.23258392 -gdb_7433,CC(C)C(=O)C(C)C,3.02745,1.2658,1.22589,2.4684,78.32,-0.2347,-0.0083,0.2264,1189.0066,0.197241,-350.242277,-350.231787,-350.230843,-350.278018,37.32,-2037.190398248,-2050.1603817691,-2062.608905311,-1892.748494101 -gdb_7434,CC(C)C(=O)C(C)O,3.11572,1.35977,1.17595,2.8836,71.43,-0.2593,-0.0261,0.2332,1132.5161,0.174227,-386.170764,-386.160897,-386.159952,-386.205699,35.453,-1855.9821142821,-1867.565302913,-1878.827206936,-1724.149375981 -gdb_7435,CC(C)C(=O)N(C)C,3.09554,1.46375,1.17803,3.3552,76.85,-0.2338,0.0347,0.2685,1134.8218,0.186653,-366.299438,-366.289066,-366.288122,-366.334952,36.093,-1924.4552688531,-1936.610118183,-1948.46564572,-1786.24829413 -gdb_7436,CC(O)C(=O)C(C)O,3.15467,1.41103,1.16167,1.8872,64.67,-0.274,-0.0396,0.2344,1081.6759,0.150642,-422.097518,-422.088067,-422.087123,-422.132013,33.995,-1673.686357219,-1683.752856597,-1693.829396119,-1554.692453058 -gdb_7437,CC(O)C(=O)N(C)C,3.17133,1.52196,1.1769,4.2641,69.57,-0.2472,0.0212,0.2684,1077.78,0.163598,-402.229484,-402.219766,-402.218822,-402.26388,34.266,-1744.2252714181,-1755.012778637,-1765.682314164,-1618.431679733 -gdb_7438,CN(C)C(=O)N(C)C,3.14668,1.6375,1.21335,3.1528,73.76,-0.226,0.0507,0.2767,1070.5864,0.175597,-382.344178,-382.334012,-382.333068,-382.37911,34.932,-1803.925850169,-1815.3207861,-1826.583317632,-1671.731039175 -gdb_7439,CC(C)C(C)C(C)=O,2.79585,1.44193,1.18573,2.4198,78.29,-0.2379,-0.0082,0.2298,1157.0103,0.196849,-350.240916,-350.23047,-350.229526,-350.27635,37.449,-2036.3363584991,-2049.3339524161,-2061.782475958,-1891.701809089 -gdb_7440,CC(C)C(C)C(N)=O,2.78979,1.48868,1.21705,3.259,74.84,-0.2402,0.0368,0.277,1112.4652,0.186609,-366.313498,-366.303106,-366.302161,-366.349016,37.09,-1933.278045393,-1945.4203445431,-1957.275244571,-1795.0735807061 -gdb_7441,CC(C)C([NH3+])C([O-])=O,3.04051,1.46156,1.23563,4.9144,66.96,-0.2498,0.0168,0.2666,1062.3833,0.165007,-402.242612,-402.23347,-402.232526,-402.27633,33.597,-1752.4632095701,-1763.6121619731,-1774.2816975,-1626.244166783 -gdb_7442,CC(C)C(O)C(C)=O,2.93417,1.45272,1.2826,2.782,71.3,-0.2637,-0.0257,0.238,1078.2715,0.173794,-386.172513,-386.162665,-386.161721,-386.206943,35.538,-1857.079627523,-1868.6747388251,-1879.937270357,-1724.9299971771 -gdb_7443,CC(C)C(O)C(N)=O,3.04257,1.45104,1.31494,3.9439,67.59,-0.2587,0.0187,0.2775,1043.6346,0.163472,-402.244731,-402.234984,-402.23404,-402.279118,35.238,-1753.7929011411,-1764.562210599,-1775.231746126,-1627.993661875 -gdb_7444,CC(C)N(C)C(=O)C,3.01642,1.42552,1.24247,3.4304,76.07,-0.2311,0.0371,0.2682,1119.7059,0.18635,-366.302986,-366.292738,-366.291793,-366.338405,36.247,-1926.681670785,-1938.914331231,-1950.769231259,-1788.415082707 -gdb_7445,CC(C)N(C)C(=O)N,3.05389,1.45308,1.25685,3.5447,72.24,-0.2276,0.0624,0.29,1084.0968,0.176126,-382.36611,-382.356248,-382.355304,-382.400801,35.587,-1817.688377557,-1829.274076224,-1840.536607756,-1685.342336894 -gdb_7446,CC([NH+](C)C)C([O-])=O,3.0027,1.54835,1.29533,4.8614,67.53,-0.2395,0.0177,0.2572,1029.6301,0.164061,-402.227148,-402.217935,-402.216991,-402.260792,33.31,-1742.7594103941,-1753.8638096581,-1764.533345185,-1616.493931941 -gdb_7447,CC([NH3+])C(C)C([O-])=O,2.90299,1.6554,1.11234,6.2585,67.71,-0.2459,0.0307,0.2766,1074.632,0.165218,-402.245192,-402.236305,-402.235361,-402.27857,33.1,-1754.08218279,-1765.3911499881,-1776.0606855151,-1627.6497869431 -gdb_7448,CC([NH3+])C(N)C([O-])=O,2.96499,1.66729,1.12212,5.2681,64.19,-0.2417,0.0266,0.2682,1048.3781,0.154248,-418.291638,-418.282659,-418.281715,-418.325241,32.736,-1634.62329446,-1644.9853505771,-1655.0618900991,-1514.7094621051 -gdb_7449,CC([NH3+])C(O)C([O-])=O,3.01199,1.70444,1.14659,5.2593,60.91,-0.2675,0.0164,0.2839,1017.3947,0.141865,-438.177357,-438.168966,-438.168022,-438.210057,31.325,-1575.181876926,-1585.0243555911,-1594.5078991081,-1461.4389680771 -gdb_7450,CC(O)C(C)C(C)=O,2.61376,1.59139,1.39627,3.441,71.13,-0.2493,-0.0249,0.2244,1041.4919,0.174176,-386.172405,-386.162618,-386.161674,-386.206727,35.434,-1857.0118565511,-1868.645245902,-1879.907777434,-1724.794455233 -gdb_7451,CC(O)C(C)C(N)=O,2.60026,1.64796,1.44717,4.7038,67.75,-0.2492,0.0192,0.2684,996.7219,0.164041,-402.246172,-402.236576,-402.235631,-402.280328,34.928,-1754.6971416101,-1765.561204927,-1776.230112945,-1628.752947765 -gdb_7452,CC(O)C([NH3+])C([O-])=O,3.08334,1.65074,1.12353,4.8734,60.45,-0.254,0.0024,0.2565,1030.5465,0.141972,-438.173946,-438.165424,-438.16448,-438.207001,31.523,-1573.0414437271,-1582.8017187131,-1592.28526223,-1459.521300573 -gdb_7453,CC(O)C(O)C(C)=O,2.86013,1.64033,1.13873,2.5963,65.03,-0.2564,-0.0246,0.2318,1060.1223,0.150393,-422.098686,-422.089205,-422.088261,-422.132881,34.221,-1674.4192877311,-1684.466961839,-1694.543501361,-1555.2371308701 -gdb_7454,CC(O)C(O)C(N)=O,3.04048,1.67505,1.14066,4.1256,61.24,-0.2575,0.0245,0.2821,1024.0649,0.140667,-438.175106,-438.16611,-438.165166,-438.208541,33.263,-1573.7693541671,-1583.232189887,-1592.715733404,-1460.487664433 -gdb_7455,CC(C)C(C)C(C)C,2.70599,1.31542,1.11592,0.0829,88.16,-0.2924,0.0763,0.3687,1274.8404,0.244372,-315.48839,-315.47737,-315.476426,-315.524083,40.965,-2327.6191337,-2343.8113759361,-2358.631883498,-2156.6612092491 -gdb_7456,CC(C)C(C)C(C)O,2.80855,1.30672,1.13346,1.3565,81.2,-0.2596,0.0707,0.3303,1231.1417,0.220955,-351.416435,-351.405763,-351.404819,-351.451631,39.703,-2146.133490756,-2160.7663731271,-2174.400888679,-1987.9786324321 -gdb_7457,CC(C)C(C(C)C)O,2.81139,1.34244,1.13986,1.477,81.16,-0.2591,0.067,0.3261,1222.0303,0.220836,-351.419634,-351.408941,-351.407996,-351.454454,39.778,-2148.140892047,-2162.7605967291,-2176.394484772,-1989.750090339 -gdb_7458,CC(C)C(O)C(C)O,2.97598,1.34793,1.16793,2.2745,74.45,-0.2551,0.0619,0.3169,1170.0843,0.197571,-387.349822,-387.339471,-387.338527,-387.384699,38.198,-1968.0000008901,-1981.0565806531,-1993.505104195,-1822.7599052951 -gdb_7459,CC(O)C(C)C(C)O,2.86708,1.33434,1.1527,2.75,74.15,-0.254,0.067,0.321,1177.4152,0.197382,-387.345366,-387.334973,-387.334029,-387.380038,38.524,-1965.2038207861,-1978.234045171,-1990.682568713,-1819.835085846 -gdb_7460,CC(O)C(O)C(C)O,3.04192,1.35588,1.18788,1.6233,67.29,-0.2436,0.0623,0.3058,1121.7297,0.174084,-423.277382,-423.267318,-423.266374,-423.311685,37.011,-1786.2100160811,-1797.66895793,-1808.931489462,-1653.7246684201 -gdb_7461,CC#CC1(CCC1)C,4.091,1.10536,1.02322,0.1533,84.54,-0.2362,0.0592,0.2954,1268.4172,0.175662,-311.843876,-311.834522,-311.833578,-311.87918,33.598,-1924.2086578161,-1936.1150135821,-1947.377545114,-1793.1195176801 -gdb_7462,CC#CC1(C)CCO1,3.82387,1.20155,1.07464,1.7536,77.08,-0.2417,0.0371,0.2788,1191.9657,0.151486,-347.767088,-347.757837,-347.756893,-347.802733,32.018,-1739.6902638751,-1749.8835200711,-1759.960059593,-1621.930042408 -gdb_7463,CC#CC1(COC1)C,4.10803,1.1228,1.02406,2.0287,76.86,-0.2469,0.0489,0.2958,1223.1487,0.151823,-347.762146,-347.752932,-347.751987,-347.798246,31.784,-1736.589114397,-1746.8055884261,-1756.881500439,-1619.1144095251 -gdb_7464,CC#CC1(CCC1)O,3.53908,1.24304,1.08455,1.7995,76.9,-0.2413,0.0393,0.2806,1176.9192,0.151876,-347.77033,-347.761184,-347.76024,-347.805549,32.482,-1741.724648053,-1751.9837926941,-1762.060332216,-1623.697107752 -gdb_7465,CC#CC1(COC1)O,3.94207,1.17825,1.05303,3.1517,69.74,-0.2472,0.0283,0.2754,1164.8325,0.127927,-383.686368,-383.677324,-383.67638,-383.722037,30.724,-1552.7045045461,-1561.249922108,-1570.14046962,-1448.074281395 -gdb_7466,CC1(CCC1)CC#C,3.56503,1.41444,1.2828,0.6064,80.12,-0.2591,0.0513,0.3104,1055.3783,0.175565,-311.832791,-311.824056,-311.823112,-311.865675,33.423,-1917.252720551,-1929.547504388,-1940.81003592,-1784.6450086351 -gdb_7467,CC1(CC#C)CCO1,3.98172,1.39179,1.31097,2.0205,73.22,-0.2419,0.0478,0.2897,1016.5348,0.151436,-347.758524,-347.749859,-347.748915,-347.791976,31.874,-1734.3162767991,-1744.8772532691,-1754.953792791,-1615.179928095 -gdb_7468,CC1(COC1)CC#C,3.77051,1.39478,1.27696,1.5909,72.7,-0.2473,0.0437,0.291,1020.4339,0.151844,-347.751443,-347.742859,-347.741915,-347.784641,31.533,-1729.87288557,-1740.4846902691,-1750.561229791,-1610.5771495801 -gdb_7469,CC1(CCC1)CC#N,3.58789,1.42377,1.2899,3.9637,74.99,-0.3034,0.0314,0.3349,1028.48,0.165375,-327.941853,-327.933488,-327.932544,-327.974601,31.296,-1837.085935765,-1848.7237176791,-1859.393253206,-1710.7702565921 -gdb_7470,CC1(CC#N)CCO1,3.99716,1.4059,1.31965,5.2603,68.14,-0.2611,0.0274,0.2885,988.4391,0.141261,-363.866899,-363.858614,-363.85767,-363.900159,29.748,-1653.71839333,-1663.628642967,-1673.112186484,-1540.838936865 -gdb_7471,CC1(COC1)CC#N,3.774,1.41093,1.28536,3.2311,67.7,-0.2617,0.023,0.2847,992.3635,0.141643,-363.859326,-363.851131,-363.850186,-363.892285,29.436,-1648.966267673,-1658.9329931201,-1668.415909128,-1535.8979309991 -gdb_7472,C1C(CO1)(CC#N)N,3.95372,1.40904,1.30154,2.8782,64.37,-0.2609,0.017,0.2778,966.7738,0.130679,-379.904078,-379.895991,-379.895046,-379.936931,29.034,-1528.444379097,-1537.589695263,-1546.479615266,-1421.686900436 -gdb_7473,C#CCC1(CCC1)O,3.93688,1.40903,1.30879,1.1134,73.19,-0.253,0.0405,0.2934,1008.2429,0.152145,-347.763597,-347.755256,-347.754312,-347.796106,32.006,-1737.499629956,-1748.263919342,-1758.340458864,-1617.7715402651 -gdb_7474,C#CCC1(COC1)O,4.16262,1.39287,1.30223,2.0247,65.91,-0.2502,0.0318,0.282,973.5452,0.128398,-383.680071,-383.671911,-383.670967,-383.712749,30.129,-1548.7530803731,-1557.853215891,-1566.743763403,-1442.245977803 -gdb_7475,C1CC(C1)(CC#N)O,3.90837,1.42407,1.31715,3.1996,68.05,-0.2746,0.0217,0.2963,981.8406,0.141779,-363.871265,-363.863233,-363.862289,-363.903714,30.022,-1656.458097624,-1666.527107038,-1676.010650555,-1543.06973136 -gdb_7476,C1C(CO1)(CC#N)O,4.12925,1.40851,1.30969,1.9057,60.91,-0.2656,0.0115,0.2771,947.3683,0.118003,-399.786358,-399.778515,-399.777571,-399.81892,28.174,-1466.844958112,-1475.2548337301,-1483.552385237,-1366.642438465 -gdb_7477,CC1(CCC1)CC=O,4.29963,1.1924,1.14952,2.8207,75.2,-0.2443,-0.0198,0.2245,1124.8169,0.175492,-349.008859,-349.000083,-348.999138,-349.042635,32.212,-1891.0611224,-1903.3295508591,-1914.591454882,-1758.7571248401 -gdb_7478,CC1(CC=O)CCO1,4.09504,1.29805,1.21068,3.5282,68.13,-0.2425,-0.0212,0.2213,1053.7256,0.151418,-384.936607,-384.927917,-384.926973,-384.970699,30.71,-1709.389109283,-1719.933770519,-1730.010310041,-1590.3983426671 -gdb_7479,CC1(COC1)CC=O,4.05739,1.24996,1.15743,1.3896,67.93,-0.2493,-0.0283,0.221,1074.245,0.151641,-384.926845,-384.918197,-384.917253,-384.960886,30.418,-1703.2633664251,-1713.8343830391,-1723.910922561,-1584.2405968501 -gdb_7480,CC1(CCC1)NC=O,3.74032,1.44901,1.41682,3.5458,71.86,-0.2442,0.0322,0.2764,987.5669,0.16519,-365.084672,-365.076206,-365.075261,-365.117523,31.542,-1790.0302908731,-1801.6040668691,-1812.272974887,-1663.5232214551 -gdb_7481,CC1(CCC1)OC=O,4.12901,1.29979,1.21688,4.2807,68.71,-0.2684,0.0092,0.2776,1054.9378,0.152424,-384.959507,-384.951237,-384.950293,-384.992211,30.427,-1723.759065383,-1734.5672803991,-1744.643819921,-1603.8973162751 -gdb_7482,CC1(COC1)NC=O,3.68459,1.51222,1.44292,3.5137,64.57,-0.2536,0.0206,0.2742,935.9809,0.141297,-401.001943,-400.993569,-400.992625,-401.035241,29.75,-1601.783865963,-1611.63763979,-1621.121183307,-1488.672231168 -gdb_7483,CC1(COC1)OC=N,4.15273,1.3234,1.22338,2.8675,66.46,-0.2599,0.0146,0.2745,1033.0432,0.14081,-400.971614,-400.963342,-400.962398,-401.004711,29.587,-1582.752145502,-1592.669925247,-1602.153468764,-1469.514381398 -gdb_7484,CC1(COC1)OC=O,4.13461,1.32567,1.21996,3.0137,61.57,-0.2676,-0.0036,0.2641,1011.1921,0.128559,-420.874261,-420.866173,-420.865229,-420.907098,28.607,-1533.9332003201,-1543.077888977,-1551.968436489,-1427.269848009 -gdb_7485,C1CC(C1)(CC=O)O,3.35448,1.51477,1.3073,3.0016,67.84,-0.2423,-0.0196,0.2228,995.4461,0.152023,-384.938816,-384.930366,-384.929421,-384.972292,30.992,-1710.775276664,-1721.4705400601,-1731.546452073,-1591.397964504 -gdb_7486,C1C(CO1)(CC=O)O,3.50096,1.52382,1.32434,2.7282,60.85,-0.2499,-0.0293,0.2206,951.1049,0.128207,-420.85495,-420.846709,-420.845764,-420.888375,29.118,-1521.815374021,-1530.864053801,-1539.753973804,-1415.5209970021 -gdb_7487,CC1(CCC1)CCO,3.91657,1.1057,1.04806,1.3516,77.98,-0.2613,0.0781,0.3394,1239.9263,0.199556,-350.193896,-350.184588,-350.183644,-350.227834,34.693,-2006.830885319,-2020.5425844781,-2032.99110802,-1861.257582445 -gdb_7488,CC1(CCO)CCO1,3.71405,1.20449,1.10348,2.2258,70.63,-0.2434,0.0745,0.318,1161.5826,0.175765,-386.122417,-386.11327,-386.112326,-386.156596,33.101,-1825.643936659,-1837.67893177,-1848.941463302,-1693.336801554 -gdb_7489,CC1(COC1)CCO,3.8488,1.13458,1.05202,2.5257,70.67,-0.2438,0.0703,0.3141,1191.0163,0.175772,-386.112871,-386.103644,-386.102699,-386.147768,32.824,-1819.653735745,-1831.638530136,-1842.900434159,-1687.797152102 -gdb_7490,CCCC1(CCC1)C,3.84578,1.10216,1.04497,0.0599,85.24,-0.2771,0.0801,0.3572,1302.6103,0.222949,-314.27407,-314.264552,-314.263608,-314.308139,35.958,-2193.474024734,-2208.83168,-2222.466195552,-2034.867987439 -gdb_7491,CCCC1(C)CCO1,3.62287,1.21195,1.10932,1.5055,78.21,-0.2392,0.0799,0.319,1217.2333,0.199055,-350.202387,-350.192991,-350.192047,-350.236799,34.369,-2012.159064238,-2025.8155426051,-2038.264066147,-1866.8832006301 -gdb_7492,CCCC1(COC1)C,3.67979,1.14644,1.05347,1.9733,77.85,-0.2417,0.0729,0.3147,1248.9605,0.199239,-350.193282,-350.183841,-350.182897,-350.228404,34.083,-2006.4455947931,-2020.073835255,-2032.522358797,-1861.6152625751 -gdb_7493,CCCC1(CCC1)O,3.53677,1.19864,1.08768,1.4179,78.14,-0.2511,0.074,0.3251,1227.0471,0.199247,-350.203784,-350.194479,-350.193535,-350.237647,34.917,-2013.035694311,-2026.7492759971,-2039.197799539,-1867.415328262 -gdb_7494,CCCC1(COC1)O,3.7769,1.1826,1.08307,0.7855,71.02,-0.2511,0.0609,0.3121,1191.7591,0.175616,-386.121956,-386.112954,-386.11201,-386.155716,32.936,-1825.3546550101,-1837.4806389261,-1848.743170458,-1692.784593634 -gdb_7495,CCOC1(CCC1)C,3.8533,1.23133,1.14928,0.9574,78.78,-0.2406,0.0847,0.3253,1188.7532,0.198808,-350.198443,-350.189173,-350.188229,-350.232414,34.549,-2009.684168742,-2023.419713243,-2035.868236785,-1864.131573665 -gdb_7496,CCOC1(COC1)C,3.84112,1.25564,1.14995,2.1833,71.45,-0.2449,0.0719,0.3168,1144.2758,0.174967,-386.115358,-386.10622,-386.105276,-386.149614,32.753,-1821.2143506281,-1833.25499332,-1844.517524852,-1688.955533716 -gdb_7497,CC1(CCC1)COC,3.4541,1.30383,1.16406,0.9499,78.92,-0.2516,0.0812,0.3328,1167.381,0.199128,-350.18965,-350.18036,-350.179416,-350.223519,34.215,-2004.166482105,-2017.889476426,-2030.337999968,-1858.54988111 -gdb_7498,COCC1(C)CCO1,3.85267,1.26959,1.166,1.3231,71.6,-0.243,0.0777,0.3208,1134.0414,0.175193,-386.11591,-386.106727,-386.105783,-386.150145,32.632,-1821.560735596,-1833.5731403831,-1844.835671915,-1689.288740995 -gdb_7499,CC1(COC1)COC,3.67384,1.28026,1.15117,2.0683,71.59,-0.2433,0.0769,0.3202,1135.0772,0.175463,-386.108489,-386.099345,-386.098401,-386.142701,32.343,-1816.9039913071,-1828.940868945,-1840.203400477,-1684.6175639991 -gdb_7500,COCC1(CCC1)O,3.80378,1.28801,1.17513,2.0876,71.82,-0.2494,0.0785,0.3279,1125.7673,0.176037,-386.120743,-386.111931,-386.110987,-386.15409,32.69,-1824.593486593,-1836.8386972191,-1848.101228751,-1691.7642640001 -gdb_7501,COCC1(COC1)O,4.07792,1.26083,1.1593,3.0335,64.59,-0.2461,0.0681,0.3142,1095.6637,0.152263,-422.037578,-422.028927,-422.027983,-422.071145,30.855,-1636.0734677591,-1646.641974337,-1656.718513859,-1516.4972352461 -gdb_7502,C1CC(C1)(CCO)O,3.58339,1.20481,1.09272,2.0491,70.95,-0.2553,0.0668,0.3221,1165.9096,0.175744,-386.122707,-386.113582,-386.112638,-386.156493,33.683,-1825.825914269,-1837.8747145781,-1849.13724611,-1693.272168127 -gdb_7503,C1C(CO1)(CCO)O,3.84728,1.18814,1.0866,1.94,63.79,-0.2528,0.0584,0.3112,1130.3011,0.152082,-422.04162,-422.032775,-422.031831,-422.075428,31.707,-1638.6098591371,-1649.056628969,-1659.133168491,-1519.184856293 -gdb_7504,CC#CC1(C)CC1C,2.90575,1.3108,1.04013,0.1306,85.32,-0.2233,0.0621,0.2855,1241.5292,0.174431,-311.84664,-311.83669,-311.835746,-311.88239,35.252,-1925.943092692,-1937.475453094,-1948.737984626,-1795.13382157 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-gdb_7553,COCC1(C)CC1O,2.82873,1.57781,1.20911,2.7805,72.28,-0.221,0.0741,0.295,1088.7799,0.175082,-386.113658,-386.104378,-386.103433,-386.14723,34.159,-1820.147585328,-1832.0991217421,-1843.361025765,-1687.45955226 -gdb_7554,COCC1(C)CN1C,2.99511,1.47192,1.18132,2.0385,76.39,-0.2213,0.0787,0.3,1128.0293,0.186195,-366.222305,-366.212583,-366.211638,-366.256609,34.908,-1876.0536171561,-1888.616347336,-1900.471247364,-1737.087356543 -gdb_7555,COCC1(C)NC1C,3.30716,1.26172,1.05841,1.4322,76.39,-0.239,0.0804,0.3194,1221.9153,0.186737,-366.23279,-366.223017,-366.222073,-366.267275,35.019,-1882.6330490211,-1895.163776242,-1907.019303779,-1743.780367537 -gdb_7556,COCC1(C)OC1C,3.36737,1.27631,1.0609,2.4481,72.67,-0.2533,0.0836,0.337,1201.9705,0.173726,-386.117617,-386.10785,-386.106906,-386.152257,34.45,-1822.6318934591,-1834.2778329901,-1845.540364522,-1690.614040003 -gdb_7557,COCC1(O)CC1C,3.48851,1.23964,1.07451,1.8888,72.65,-0.24,0.0811,0.3211,1197.4467,0.174753,-386.11518,-386.105727,-386.104783,-386.149194,34.418,-1821.1026540261,-1832.9456313831,-1844.208162915,-1688.691979936 -gdb_7558,COCC1(O)CC1O,3.5167,1.27558,1.098,1.6598,65.42,-0.2394,0.0762,0.3156,1134.0756,0.151094,-422.037588,-422.028409,-422.027465,-422.071392,33.22,-1636.0797428491,-1646.3169246751,-1656.393464197,-1516.652229969 -gdb_7559,OCCC1(O)CC1O,3.24704,1.20907,1.03136,1.5959,64.35,-0.2497,0.0679,0.3176,1168.8377,0.151159,-422.042951,-422.033639,-422.032695,-422.076883,33.997,-1639.4450736161,-1649.598796745,-1659.675336267,-1520.097881888 -gdb_7560,CC(=O)C1(CCC1)C,3.10839,1.64127,1.45557,2.6304,74.82,-0.2361,-0.0073,0.2288,989.1582,0.175387,-349.022094,-349.013139,-349.012195,-349.055742,33.003,-1899.366204015,-1911.522308363,-1922.784839895,-1766.981885303 -gdb_7561,CC(=O)C1(C)CCO1,2.94896,1.76124,1.60695,1.6875,67.44,-0.2314,-0.0146,0.2168,920.0122,0.151026,-384.948511,-384.939565,-384.938621,-384.983029,31.58,-1716.8589764191,-1727.242995351,-1737.319534873,-1598.135528637 -gdb_7562,CC(=O)C1(COC1)C,3.07525,1.60358,1.54058,2.8292,67.45,-0.2482,-0.0196,0.2286,945.8469,0.151437,-384.938835,-384.929931,-384.928987,-384.973152,31.237,-1710.787199335,-1721.197573645,-1731.274113167,-1591.937622244 -gdb_7563,CC(=O)C1(CCC1)O,3.05213,1.89382,1.48534,2.7097,67.88,-0.24,-0.0115,0.2285,919.305,0.151581,-384.951003,-384.942379,-384.941435,-384.984335,31.893,-1718.4227288471,-1729.008805677,-1739.085345199,-1598.955055391 -gdb_7564,CC(=O)C1(COC1)O,3.2312,1.7784,1.45626,3.0025,60.73,-0.2458,-0.0284,0.2174,901.2483,0.127593,-420.864374,-420.855758,-420.854814,-420.898435,30.144,-1527.7290188371,-1536.542382742,-1545.432930254,-1421.833737542 -gdb_7565,CC1(CCC1)C(=O)N,3.17442,1.61568,1.52006,3.3883,70.98,-0.2381,0.034,0.2721,955.6011,0.164935,-365.093815,-365.084934,-365.08399,-365.127581,32.767,-1795.7676056601,-1807.080965421,-1817.750500948,-1669.8347069771 -gdb_7566,CC1(CC[NH2+]1)C([O-])=O,3.17985,1.81666,1.51779,5.0677,63.56,-0.2441,0.0196,0.2637,894.2438,0.142775,-401.022751,-401.01493,-401.013985,-401.055034,29.044,-1614.8410732351,-1625.0418595391,-1634.524775547,-1501.092516805 -gdb_7567,CC1(CCO1)C(N)=O,3.03423,1.86535,1.60077,2.5131,63.84,-0.232,0.0328,0.2648,882.0302,0.141542,-401.024646,-401.016243,-401.015299,-401.057756,30.709,-1616.0302027901,-1625.865778856,-1635.3493223731,-1502.800596303 -gdb_7568,CC1(C[NH2+]C1)C([O-])=O,2.93966,2.11095,1.51908,5.3564,63.81,-0.2554,0.0211,0.2766,868.215,0.143192,-401.016597,-401.009017,-401.008073,-401.048256,28.724,-1610.9793828491,-1621.3313988221,-1630.814942339,-1496.839260803 -gdb_7569,CC1(COC1)C(=O)N,3.13226,1.64223,1.56934,3.7598,63.74,-0.2498,0.0218,0.2716,910.5238,0.141109,-401.011131,-401.002339,-401.001395,-401.045366,30.944,-1607.5494186551,-1617.14089372,-1626.624437237,-1495.025759793 -gdb_7570,C1C(CO1)(C(=O)N)N,3.34736,1.79954,1.43805,4.102,60.67,-0.2403,0.0222,0.2625,888.2534,0.13113,-417.060582,-417.052449,-417.051505,-417.093583,29.753,-1489.97619487,-1499.092018113,-1507.982565625,-1383.055563869 -gdb_7571,C1CC(C1)(C(=O)N)O,3.11134,1.9645,1.49097,3.0754,64.26,-0.24,0.0359,0.2758,885.1276,0.141559,-401.026064,-401.017594,-401.01665,-401.060919,31.356,-1616.920010552,-1626.713543515,-1636.197087032,-1504.78540727 -gdb_7572,C1C(CO1)(C(=O)N)O,3.44454,1.81263,1.43595,3.8361,57.11,-0.2502,0.0206,0.2708,870.6945,0.117704,-436.94122,-436.932954,-436.93201,-436.974716,29.555,-1427.346404107,-1435.490215909,-1443.787767416,-1327.473954194 -gdb_7573,[NH3+]C1(CCC1)C([O-])=O,3.02387,1.9693,1.51645,4.8521,63.58,-0.2502,0.019,0.2692,880.415,0.143273,-401.024666,-401.01695,-401.016006,-401.056738,29.313,-1616.0427529701,-1626.3094277191,-1635.792971236,-1502.1617921411 -gdb_7574,NC1(C[NH2+]C1)C([O-])=O,3.02646,2.12602,1.54075,5.1344,60.52,-0.2436,0.0161,0.2597,840.7866,0.132183,-417.063636,-417.056215,-417.055271,-417.095137,28.278,-1491.892607356,-1501.4552170071,-1510.345764519,-1384.030712855 -gdb_7575,[NH3+]C1(COC1)C([O-])=O,3.36956,1.80318,1.4454,4.5571,56.55,-0.2581,0.0042,0.2623,868.7804,0.119352,-436.939323,-436.931703,-436.930759,-436.971881,27.537,-1426.1560195341,-1434.7052021501,-1443.0027536571,-1325.694966179 -gdb_7576,OC1(C[NH2+]C1)C([O-])=O,3.09047,2.13862,1.55921,4.2409,57.07,-0.2723,0.0067,0.279,818.7869,0.119991,-436.949636,-436.942675,-436.941731,-436.980637,26.817,-1432.6275198511,-1441.590230898,-1449.887782405,-1331.189434983 -gdb_7577,CC(C)C1(CCC1)C,3.04028,1.49462,1.38352,0.0444,84.42,-0.2761,0.076,0.3521,1091.9082,0.222774,-314.27356,-314.264131,-314.263187,-314.306803,36.554,-2193.153995144,-2208.5674987111,-2222.202014263,-2034.029635415 -gdb_7578,CC(C)C1(C)CCO1,2.97572,1.58284,1.48974,1.5543,77.37,-0.2386,0.0762,0.3147,1026.6282,0.198642,-350.202514,-350.193115,-350.192171,-350.236271,35.076,-2012.2387578811,-2025.893353721,-2038.341877263,-1866.551875878 -gdb_7579,CC(C)C1(COC1)C,3.04565,1.49996,1.41362,1.9407,77.01,-0.2421,0.066,0.3082,1047.7314,0.198859,-350.192933,-350.183602,-350.182658,-350.226636,34.769,-2006.226594152,-2019.9238606041,-2032.372384146,-1860.505826663 -gdb_7580,CC(C)C1(CCC1)O,2.92905,1.5799,1.50181,1.3454,77.38,-0.2525,0.066,0.3185,1023.9739,0.198855,-350.204281,-350.195016,-350.194072,-350.237403,35.577,-2013.347566284,-2027.0862483301,-2039.534771872,-1867.262216066 -gdb_7581,CC(C)C1(COC1)O,3.09273,1.56269,1.47119,0.7253,70.25,-0.2511,0.0565,0.3076,992.2453,0.175043,-386.12265,-386.113532,-386.112587,-386.156027,33.726,-1825.7901462561,-1837.8433391281,-1849.105243151,-1692.979748933 -gdb_7582,CC(O)C1(C)CCC1,2.84375,1.55581,1.51702,1.4199,77.28,-0.2572,0.0676,0.3249,1024.1512,0.199056,-350.200165,-350.190891,-350.189947,-350.2334,35.49,-2010.7647392401,-2024.497773705,-2036.946297247,-1864.750297539 -gdb_7583,CC(O)C1(C)CCO1,3.11059,1.57776,1.49124,2.9089,70.28,-0.2359,0.067,0.3028,986.2325,0.175083,-386.125478,-386.116344,-386.115399,-386.158894,33.892,-1827.564741708,-1839.607894436,-1850.869798459,-1694.778817236 -gdb_7584,CC(O)C1(C)COC1,3.0317,1.54533,1.49514,2.4656,70.28,-0.2412,0.0602,0.3014,987.544,0.1753,-386.12003,-386.110879,-386.109935,-386.153681,33.611,-1824.146072676,-1836.178557751,-1847.441089283,-1691.507612819 -gdb_7585,CC(O)C1(O)CCC1,3.01197,1.60195,1.5266,2.0981,70.28,-0.2532,0.0607,0.3139,975.1391,0.175797,-386.132938,-386.124136,-386.123192,-386.16567,33.912,-1832.2459588481,-1844.497444564,-1855.759976096,-1699.03081822 -gdb_7586,CC(O)C1(O)COC1,3.17114,1.58694,1.5104,1.9914,63.2,-0.2538,0.0501,0.3039,940.7712,0.151832,-422.050536,-422.041831,-422.040887,-422.083474,32.24,-1644.2047293811,-1654.739350473,-1664.815889995,-1524.2337937071 -gdb_7587,CC(C)C1(C)CC1C,2.51165,1.59477,1.37214,0.1081,85.1,-0.2551,0.0818,0.337,1112.558,0.221597,-314.273731,-314.263634,-314.262689,-314.307724,38.246,-2193.261299183,-2208.2556267381,-2221.889514781,-2034.6075712041 -gdb_7588,CC(C)C1(C)CC1O,2.53371,1.66801,1.41607,1.3258,77.98,-0.2496,0.0806,0.3302,1049.7653,0.198057,-350.197718,-350.187957,-350.187013,-350.23136,36.98,-2009.2292247171,-2022.6566622991,-2035.105185841,-1863.4701791791 -gdb_7589,CC(C)C1(C)CN1C,2.59939,1.62878,1.42248,1.1492,82.03,-0.2176,0.0797,0.2973,1072.2236,0.20974,-330.307037,-330.297102,-330.296158,-330.340889,37.337,-2065.556942593,-2079.7637463531,-2092.8052659,-1913.1921098121 -gdb_7590,CC(C)C1(C)OC1C,2.6107,1.58457,1.39409,1.7231,78.02,-0.2531,0.082,0.3352,1077.7512,0.197232,-350.20572,-350.195698,-350.194754,-350.240192,36.877,-2014.250551735,-2027.5142094681,-2039.96273301,-1869.012338667 -gdb_7591,CC(C)C1(O)CC1C,2.64204,1.6161,1.38634,1.235,78.07,-0.2487,0.071,0.3197,1066.068,0.197725,-350.201615,-350.191788,-350.190844,-350.235301,37.149,-2011.67462729,-2025.060649278,-2037.50917282,-1865.943192148 -gdb_7592,CC(C)C1(O)CC1O,2.66348,1.68284,1.43155,2.0303,71.04,-0.2437,0.0706,0.3143,1004.8214,0.174097,-386.124656,-386.1151,-386.114156,-386.158126,35.946,-1827.0489293101,-1838.82727324,-1850.089804772,-1694.296890324 -gdb_7593,CC(O)C1(C)CC1C,2.57754,1.63738,1.38727,1.3567,78.08,-0.2545,0.072,0.3264,1063.478,0.197897,-350.200165,-350.190187,-350.189243,-350.234365,37.158,-2010.7647392401,-2024.056007369,-2036.504530911,-1865.355843724 -gdb_7594,CC(O)C1(C)CC1O,2.64206,1.77123,1.42425,2.7527,70.86,-0.2513,0.0694,0.3207,991.3534,0.174866,-386.127396,-386.118031,-386.117086,-386.160635,35.439,-1828.76830397,-1840.666502119,-1851.928406142,-1695.871310405 -gdb_7595,CC(O)C1(C)CN1C,2.66872,1.69449,1.43777,1.5761,75.02,-0.2213,0.0689,0.2902,1019.939,0.185922,-366.233751,-366.223927,-366.222982,-366.267712,36.295,-1883.23608517,-1895.734809432,-1907.58970946,-1744.05458897 -gdb_7596,CC(O)C1(C)NC1C,2.64289,1.59997,1.40328,2.0452,74.72,-0.2378,0.0679,0.3057,1048.6074,0.18642,-366.245532,-366.235616,-366.234672,-366.279934,36.416,-1890.6287686991,-1903.069762133,-1914.92528967,-1751.724003968 -gdb_7597,CC(O)C1(C)OC1C,2.69233,1.57534,1.42255,1.0761,71.04,-0.2516,0.07,0.3215,1033.4069,0.173767,-386.130465,-386.120698,-386.119754,-386.164581,35.692,-1830.6941290911,-1842.340068622,-1853.602600154,-1698.347460919 -gdb_7598,CC(O)C1(O)CC1C,2.73001,1.62341,1.42257,2.0701,71.03,-0.2508,0.0628,0.3137,1017.6323,0.174497,-386.129194,-386.119728,-386.118784,-386.162746,35.606,-1829.896565152,-1841.731384892,-1852.993916424,-1697.195981904 -gdb_7599,CC(O)C1(O)CC1O,2.76865,1.639,1.47129,3.398,64.07,-0.247,0.0596,0.3066,964.4074,0.150942,-422.05012,-422.041019,-422.040075,-422.083163,34.334,-1643.9436856371,-1654.229813165,-1664.306352687,-1524.0386384081 -gdb_7600,CC(=O)C1(C)CC1O,2.70934,1.99091,1.40223,3.3082,69.21,-0.236,-0.0217,0.2143,946.3262,0.151348,-384.953899,-384.945254,-384.94431,-384.986658,32.511,-1720.239994911,-1730.812894052,-1740.889433574,-1600.412758798 -gdb_7601,CC(=O)C1(O)CC1O,2.80055,2.00675,1.42711,3.4763,62.45,-0.2356,-0.026,0.2097,901.2146,0.127371,-420.878206,-420.869777,-420.868833,-420.910774,31.495,-1536.408723325,-1545.339431413,-1554.229978925,-1429.576571093 -gdb_7602,CC1(CC1[NH3+])C([O-])=O,3.34129,1.62073,1.32258,14.7207,67.26,-0.1671,-0.0318,0.1353,960.794,0.141353,-400.944569,-400.935845,-400.934901,-400.977944,31.314,-1565.7811645971,-1575.4153102741,-1584.898853791,-1452.717847995 -gdb_7603,CC1(CC1O)C(N)=O,3.38356,1.60989,1.3122,2.4762,65.17,-0.2435,0.0323,0.2758,965.0639,0.140378,-401.021318,-401.012138,-401.011194,-401.055338,33.039,-1613.9418528381,-1623.289854411,-1632.773397928,-1501.283279541 -gdb_7604,CC1CC1(C)C(C)=O,3.19192,1.5507,1.28138,2.7035,76.25,-0.2379,-0.0065,0.2314,1056.9717,0.174496,-349.026611,-349.017202,-349.016258,-349.060538,34.486,-1902.2006621681,-1914.0718774301,-1925.334408962,-1769.9914184671 -gdb_7605,CC1CC1(C)C(N)=O,3.26728,1.57983,1.29703,3.4003,72.49,-0.2409,0.0353,0.2761,1021.3239,0.164208,-365.09812,-365.088823,-365.087878,-365.131734,34.176,-1798.4690319051,-1809.5213479221,-1820.19025594,-1672.4407518541 -gdb_7606,CC1CC1([NH3+])C([O-])=O,3.37974,1.60668,1.32096,5.4372,64.57,-0.2462,0.0231,0.2693,971.5596,0.142047,-401.028378,-401.02004,-401.019096,-401.061039,31.024,-1618.372066378,-1628.2484305291,-1637.731974046,-1504.86070835 -gdb_7607,CC1CC1(O)C(C)=O,3.33421,1.57503,1.31264,2.4423,69.55,-0.2356,-0.011,0.2246,1008.4382,0.150583,-384.953423,-384.944254,-384.94331,-384.986997,33.406,-1719.941300627,-1730.185385052,-1740.261924574,-1600.625484349 -gdb_7608,CC1CC1(O)C(N)=O,3.45946,1.59622,1.31946,2.8396,65.46,-0.2381,0.0296,0.2677,975.3996,0.141019,-401.026976,-401.018318,-401.017374,-401.059723,32.452,-1617.4922987601,-1627.167860031,-1636.651403548,-1504.0349065061 -gdb_7609,CC1NC1(C)C(C)=O,3.22106,1.56218,1.30828,2.6152,72.95,-0.2476,-0.019,0.2286,1031.6833,0.163226,-365.072885,-365.0636,-365.062656,-365.106541,33.616,-1782.63384229,-1793.6936884151,-1804.363223942,-1656.631917617 -gdb_7610,CC1NC1(C)C(N)=O,3.33884,1.59404,1.30998,3.5765,69.11,-0.2438,0.0224,0.2662,998.7414,0.152895,-381.144744,-381.135549,-381.134605,-381.178273,33.336,-1679.121840177,-1689.3489818591,-1699.425521381,-1559.417595828 -gdb_7611,CC1OC1(C)C(C)=O,3.25471,1.58097,1.30315,2.0614,68.88,-0.2416,-0.0198,0.2219,1014.9449,0.149796,-384.95345,-384.943994,-384.943049,-384.987677,33.306,-1719.95824337,-1730.022232712,-1740.098144725,-1601.052190469 -gdb_7612,CC1OC1(C)C(N)=O,3.3692,1.5895,1.33698,2.3383,64.95,-0.2418,0.0218,0.2635,979.0741,0.140053,-401.028588,-401.019601,-401.018657,-401.061947,32.543,-1618.5038432681,-1627.972954078,-1637.456497595,-1505.430486522 -gdb_7613,CN1CC1(C)C(C)=O,3.17318,1.65687,1.32287,2.7922,72.74,-0.2278,-0.0107,0.2171,1007.9414,0.162185,-365.058083,-365.048577,-365.047633,-365.092496,33.835,-1773.345454072,-1784.2666207081,-1794.936156235,-1647.818553712 -gdb_7614,CN1CC1(C)C(N)=O,3.34473,1.6632,1.35025,3.2769,68.89,-0.2289,0.0301,0.259,972.1596,0.152829,-381.133236,-381.12438,-381.123436,-381.166214,32.832,-1671.9004666051,-1682.340333838,-1692.41687336,-1551.8504647971 -gdb_7615,NC(=O)C1(O)CC1O,2.80617,2.08578,1.45816,4.0755,58.36,-0.2332,0.0151,0.2483,863.3422,0.117929,-436.952479,-436.94459,-436.943645,-436.984226,30.457,-1434.411527938,-1442.791910633,-1451.088834631,-1333.441564784 -gdb_7616,[NH3+]C1(CC1O)C([O-])=O,3.46433,1.64513,1.35124,5.3972,57.41,-0.2495,0.0182,0.2677,912.508,0.118593,-436.951573,-436.943601,-436.942656,-436.983758,29.628,-1433.8430047841,-1442.171304232,-1450.4682282301,-1333.1478905721 -gdb_7617,NC1(CC1[NH3+])C([O-])=O,3.42758,1.63073,1.34901,5.3207,61.34,-0.2456,0.0237,0.2693,935.0908,0.131897,-417.075445,-417.067558,-417.066613,-417.107426,30.03,-1499.302861137,-1508.5730515941,-1517.462971597,-1391.742170956 -gdb_7618,[NH3+]C1CC1(O)C([O-])=O,3.55677,1.64061,1.35978,5.2138,57.93,-0.2527,0.0162,0.2689,913.4898,0.118918,-436.954216,-436.946514,-436.94557,-436.986138,29.166,-1435.501511071,-1443.999237949,-1452.2967894561,-1334.641361992 -gdb_7619,CC(=O)C1CC(=N)O1,4.75885,1.36306,1.21189,0.7817,62.97,-0.2553,-0.0326,0.2228,987.909,0.117201,-399.816678,-399.808734,-399.80779,-399.850027,28.055,-1485.8710309921,-1494.217528201,-1502.515079708,-1386.162360928 -gdb_7620,CC(=O)C1CC(=O)C1,5.28496,1.18585,1.09568,3.6468,66.48,-0.2478,-0.0249,0.2229,1083.8516,0.127869,-383.771538,-383.763268,-383.762324,-383.805496,29.234,-1606.1494460761,-1615.180555604,-1624.071103116,-1500.445555026 -gdb_7621,CC(=O)C1CC(=O)N1,4.84412,1.32239,1.18345,4.5827,62.4,-0.2523,-0.0306,0.2217,1010.5463,0.117238,-399.840512,-399.832354,-399.83141,-399.874068,28.493,-1500.8270804981,-1509.039290781,-1517.336842288,-1401.2483047971 -gdb_7622,CC(=O)C1CC(=O)O1,4.58477,1.39553,1.18242,2.2838,57.99,-0.2643,-0.0386,0.2257,979.9914,0.105009,-419.721007,-419.713162,-419.712218,-419.75505,27.069,-1438.1075559481,-1445.627623804,-1453.332179306,-1345.5719412631 -gdb_7623,CC(=O)N1CC(=O)C1,5.30335,1.28687,1.06243,2.5844,63.76,-0.2507,-0.0424,0.2083,1052.6284,0.116768,-399.829824,-399.821658,-399.820714,-399.863288,28.21,-1494.120264306,-1502.327454517,-1510.625006024,-1394.483757777 -gdb_7624,NC(=O)C1CC(=N)O1,4.96594,1.39126,1.21342,2.1865,59.34,-0.2542,0.0122,0.2665,959.7794,0.107395,-415.891622,-415.884055,-415.883111,-415.924184,27.403,-1384.294894144,-1391.988781993,-1399.693337495,-1290.469748464 -gdb_7625,C1C(CC1=O)C(=O)N,5.65754,1.15502,1.13627,4.9504,62.9,-0.2444,-0.0171,0.2273,1047.3395,0.117748,-399.843849,-399.835718,-399.834774,-399.877584,28.854,-1502.921078031,-1511.150231057,-1519.447782564,-1403.454626441 -gdb_7626,NC(=O)C1CC(=O)N1,4.88461,1.35623,1.20253,5.5414,58.58,-0.2511,0.0098,0.2609,969.3008,0.107015,-415.911828,-415.903843,-415.902899,-415.945262,28.165,-1396.9743409981,-1404.405930085,-1412.110485587,-1303.696383166 -gdb_7627,NC(=O)C1CC(=O)O1,4.99172,1.39643,1.21957,1.1445,54.37,-0.2628,-0.0052,0.2576,936.6407,0.095416,-435.796262,-435.788891,-435.787947,-435.82869,26.341,-1336.7265743991,-1343.654901268,-1350.766460765,-1249.554906646 -gdb_7628,C1C(=O)CN1C(=O)N,5.40803,1.32427,1.10557,3.3508,59.48,-0.2533,-0.037,0.2163,1000.972,0.106901,-415.89311,-415.885561,-415.884616,-415.925317,27.393,-1385.228627536,-1392.933810547,-1400.63773854,-1291.180716161 -gdb_7629,[O-]C(=O)C1CC(=[NH2+])N1,5.00121,1.35892,1.17951,6.1302,59.51,-0.2416,0.0081,0.2497,977.5843,0.107739,-415.886774,-415.879238,-415.878294,-415.919076,27.438,-1381.2527305121,-1388.96607114,-1396.670626642,-1287.264432492 -gdb_7630,CC(C)C1CC(=N)O1,4.15022,1.30686,1.26536,2.8419,72.81,-0.2588,0.0298,0.2886,1065.4792,0.164859,-365.074992,-365.066481,-365.065537,-365.108123,31.546,-1783.9560037531,-1795.5015418441,-1806.171077371,-1657.6246368551 -gdb_7631,CC(C)C1CC(=O)C1,4.59988,1.15894,0.97449,2.9631,75.73,-0.239,-0.0158,0.2233,1217.2004,0.174989,-349.025054,-349.016185,-349.015241,-349.058609,33.004,-1901.2236306551,-1913.4337007771,-1924.696232309,-1768.780953606 -gdb_7632,CC(C)C1CC(=O)N1,4.26564,1.24154,1.19329,3.8666,72.09,-0.2458,0.0357,0.2815,1095.4964,0.164793,-365.095946,-365.087266,-365.086322,-365.129294,32.078,-1797.1048273391,-1808.5443164091,-1819.213851936,-1670.9096298941 -gdb_7633,CC(C)C1CC(=O)O1,4.17027,1.31201,1.26937,4.1042,67.75,-0.2731,0.0123,0.2853,1042.9355,0.152804,-384.980069,-384.971717,-384.970773,-385.013097,30.557,-1736.6619054411,-1747.4186647191,-1757.495204241,-1617.0034692491 -gdb_7634,CC(C)N1CC(=O)C1,4.79752,1.23129,1.02519,2.7158,73.21,-0.2294,-0.0221,0.2073,1153.621,0.163382,-365.058984,-365.050403,-365.049459,-365.091941,31.861,-1773.910839681,-1785.4124521421,-1796.081987669,-1647.470286217 -gdb_7635,CC(O)C1CC(=N)O1,4.35623,1.34534,1.30817,2.631,65.89,-0.2647,0.0255,0.2903,1005.4292,0.141494,-401.003328,-400.995219,-400.994275,-401.035963,30.11,-1602.6529659281,-1612.67302964,-1622.156573157,-1489.125292666 -gdb_7636,CC(O)C1CC(=O)C1,4.75404,1.16454,0.98714,3.1673,68.65,-0.2411,-0.0187,0.2224,1165.0833,0.151324,-384.950518,-384.941831,-384.940886,-384.984278,31.871,-1718.118386982,-1728.664930745,-1738.740842758,-1598.919287378 -gdb_7637,CC(O)C1CC(=O)N1,4.52729,1.27381,1.22296,3.6365,65.18,-0.2539,0.0232,0.2771,1036.6939,0.141591,-401.024471,-401.016294,-401.01535,-401.057078,30.474,-1615.9203887151,-1625.897781815,-1635.381325332,-1502.375145201 -gdb_7638,CC(O)C1CC(=O)O1,4.35031,1.35819,1.32384,3.5547,60.82,-0.2779,0.0081,0.2861,979.0579,0.129559,-420.908469,-420.900552,-420.899607,-420.940961,29.049,-1555.3990281921,-1564.6510208881,-1573.540940891,-1448.5191852761 -gdb_7639,CC(C)C1CC(C)C1,4.16799,1.10256,0.95413,0.0927,85.9,-0.2777,0.0859,0.3636,1344.717,0.222543,-314.278365,-314.268749,-314.267805,-314.312405,36.362,-2196.169175889,-2211.4653352731,-2225.099850825,-2037.5449408331 -gdb_7640,CC(C)C1CC(C)O1,3.63797,1.31304,1.24457,1.4679,78.29,-0.2395,0.0835,0.3231,1134.9415,0.198903,-350.205323,-350.195974,-350.19503,-350.239334,34.635,-2014.0014306621,-2027.687401952,-2040.135925494,-1868.473935945 -gdb_7641,CC(C)C1CC(O)C1,4.26932,1.10708,0.95635,1.3334,78.63,-0.2525,0.0782,0.3307,1285.7702,0.199032,-350.202828,-350.193472,-350.192528,-350.236651,35.175,-2012.4357957071,-2026.1173744341,-2038.565897976,-1866.7903292981 -gdb_7642,CC(O)C1CC(C)C1,4.3081,1.10258,0.96151,1.5227,78.72,-0.2544,0.0738,0.3282,1294.8346,0.199002,-350.20368,-350.194272,-350.193328,-350.23766,35.208,-2012.9704333751,-2026.619381634,-2039.067905176,-1867.423485879 -gdb_7643,CC(O)C1CC(C)O1,3.79465,1.3868,1.30522,1.5614,71.24,-0.2509,0.0781,0.329,1059.1632,0.176058,-386.13565,-386.126876,-386.125932,-386.168949,32.857,-1833.9477632561,-1846.216819224,-1857.479350756,-1701.088420231 -gdb_7644,CC(O)C1CC(O)C1,4.46853,1.09536,0.95401,1.5352,71.17,-0.2552,0.0688,0.324,1242.2471,0.175653,-386.128627,-386.11957,-386.118626,-386.162229,33.918,-1829.5407675491,-1841.63223847,-1852.894770002,-1696.871559751 -gdb_7645,CC(=O)C1CC(O)C1,3.77418,1.54737,1.34104,4.008,68.26,-0.2447,-0.0281,0.2165,979.8286,0.152921,-384.952048,-384.943838,-384.942894,-384.985263,30.442,-1719.078475752,-1729.924341308,-1740.00088083,-1599.537383743 -gdb_7646,CC(=O)N1CC(C1)O,4.69376,1.25465,1.06868,3.6031,66.69,-0.2341,0.0327,0.2668,1100.3476,0.140673,-401.011676,-401.002799,-401.001854,-401.04636,30.461,-1607.8914110601,-1617.42954786,-1626.912463868,-1495.649503739 -gdb_7647,CC1CC(C1)C(C)=O,4.63467,1.20764,1.1187,2.4837,75.74,-0.239,-0.008,0.231,1159.8183,0.175483,-349.024236,-349.015223,-349.014279,-349.058427,32.602,-1900.710328293,-1912.8300371191,-1924.092568651,-1768.6667469681 -gdb_7648,CC1CC(C1)C(N)=O,5.00563,1.19143,1.14028,3.2556,72.31,-0.2401,0.0336,0.2737,1124.3533,0.165152,-365.095781,-365.086716,-365.085772,-365.131459,32.299,-1797.0012883541,-1808.1991864591,-1818.868721986,-1672.2681868791 -gdb_7649,CC1CC([NH2+]1)C([O-])=O,5.13876,1.24194,1.11733,5.4431,64.49,-0.2458,0.0183,0.2641,1076.7293,0.143025,-401.021981,-401.01417,-401.013226,-401.054659,28.653,-1614.357891305,-1624.5649526991,-1634.048496216,-1500.85720093 -gdb_7650,CC1CC(O1)C(C)=O,4.71106,1.28943,1.09343,1.8617,68.35,-0.2325,-0.0154,0.2171,1111.7841,0.151288,-384.949364,-384.940499,-384.939555,-384.984069,31.115,-1717.3942415961,-1727.829088757,-1737.905628279,-1598.788137997 -gdb_7651,CC1CC(O1)C(N)=O,5.02574,1.29494,1.13101,2.9761,64.61,-0.2332,0.0316,0.2648,1065.2574,0.141739,-401.025089,-401.016703,-401.015759,-401.058662,30.317,-1616.3081892771,-1626.154432996,-1635.637976513,-1503.3691194571 -gdb_7652,CC1CN(C1)C(=O)C,4.56881,1.24791,1.06511,4.0404,73.8,-0.2313,0.0364,0.2677,1154.9133,0.164308,-365.089373,-365.080203,-365.079259,-365.124571,31.64,-1792.980210682,-1804.112220342,-1814.781755869,-1667.945904887 -gdb_7653,CC1CN(C1)C(=O)N,5.01531,1.26021,1.07182,3.7661,69.56,-0.2322,0.0564,0.2886,1116.6467,0.154573,-381.151475,-381.14301,-381.142066,-381.18477,30.805,-1683.345603256,-1694.0308265081,-1704.10736603,-1563.4945218011 -gdb_7654,C[NH+]1CC(C1)C([O-])=O,3.93229,1.5814,1.37826,11.7255,65.18,-0.1772,-0.0034,0.1737,931.1771,0.143771,-400.962216,-400.954534,-400.95359,-400.994963,28.223,-1576.8548159201,-1587.1428259751,-1596.626369492,-1463.397423666 -gdb_7655,NC(=O)C1CC(O)C1,3.78346,1.6113,1.37793,5.2257,64.77,-0.2375,0.0163,0.2537,931.7338,0.142846,-401.025687,-401.017726,-401.016781,-401.058228,29.933,-1616.683439659,-1626.796374703,-1636.279290711,-1503.096780551 -gdb_7656,C1C(CN1C(=O)N)O,4.71782,1.28781,1.11391,3.4298,62.38,-0.236,0.0556,0.2917,1049.2632,0.13087,-417.073955,-417.06575,-417.064806,-417.106995,29.693,-1498.367872727,-1507.438515322,-1516.329062834,-1391.471714577 -gdb_7657,[NH3+]C1CC(C1)C([O-])=O,4.82716,1.28144,1.21455,16.5398,69.32,-0.1511,-0.0374,0.1138,1021.3873,0.142938,-400.937791,-400.929734,-400.92879,-400.970767,29.406,-1561.5279085951,-1571.5806027751,-1581.064146292,-1448.2142159021 -gdb_7658,CC1(C)C2CC1C2O,3.03258,2.14701,1.50845,1.5519,74.98,-0.2512,0.081,0.3322,907.2052,0.176718,-348.943292,-348.935095,-348.934151,-348.975353,32.137,-1849.917239797,-1862.5489959671,-1873.811527499,-1716.537064302 -gdb_7659,CC1(C)C2OC1C2O,3.13617,2.14919,1.51103,1.6731,68.26,-0.2417,0.0602,0.3019,877.0129,0.151896,-384.864244,-384.856206,-384.855262,-384.895942,31.13,-1663.980675516,-1674.93447262,-1685.011012142,-1543.487652354 -gdb_7660,CC1(O)C2CC1C2O,3.13972,2.2452,1.57216,2.9572,67.92,-0.24,0.0631,0.3031,850.5434,0.153834,-384.887531,-384.880173,-384.879228,-384.918414,30.097,-1678.5934775991,-1689.973980823,-1700.049892836,-1557.589034602 -gdb_7661,CC1(O)C2NC1C2O,3.20105,2.24826,1.57442,1.8718,64.63,-0.2418,0.0585,0.3003,832.6199,0.142348,-400.924771,-400.917534,-400.91659,-400.955542,29.346,-1553.3577414151,-1563.924992975,-1573.408536492,-1438.660391377 -gdb_7662,CC1(O)C2OC1C2O,3.22902,2.25246,1.57321,2.9749,60.67,-0.2456,0.0479,0.2935,818.9776,0.129163,-420.802313,-420.795071,-420.794126,-420.833122,29.006,-1488.7851827881,-1498.460744059,-1507.350664062,-1380.8492422251 -gdb_7663,CC1C2CC1C2(C)C,3.76497,1.67841,1.37769,0.1177,82.95,-0.2799,0.0942,0.374,1014.9573,0.20012,-313.018955,-313.010416,-313.009472,-313.051384,33.491,-2033.729686113,-2047.9245672021,-2060.373090744,-1887.46549583 -gdb_7664,CC1C2CC1C2(C)O,3.87387,1.71386,1.40945,1.4198,75.53,-0.253,0.0764,0.3293,961.233,0.176541,-348.952724,-348.944617,-348.943673,-348.98437,32.264,-1855.835904685,-1868.5241366651,-1879.786668197,-1722.1953129551 -gdb_7665,CC1C2OC1C2(C)C,3.91472,1.71897,1.40495,1.8095,75.61,-0.235,0.0915,0.3265,972.1767,0.175366,-348.941647,-348.933378,-348.932434,-348.973493,32.369,-1848.884987492,-1861.471563014,-1872.734094546,-1715.369897562 -gdb_7666,CC1C2OC1C2(C)O,4.06673,1.74157,1.4304,1.8896,68,-0.2522,0.0762,0.3285,921.5318,0.152331,-384.875977,-384.868254,-384.86731,-384.907361,30.507,-1671.343238613,-1682.494701052,-1692.571240574,-1550.653177625 -gdb_7667,CN1C2CC1C2(C)O,3.12984,2.18729,1.53767,2.0692,72.98,-0.2029,0.0752,0.2782,882.2818,0.163862,-364.970689,-364.962498,-364.961554,-365.002761,31.843,-1718.504932526,-1730.251273497,-1740.920809024,-1591.509033597 -gdb_7668,CC1(C)CC2CCC12,3.47504,1.73245,1.54359,0.0915,81.24,-0.2596,0.0811,0.3407,967.0788,0.200673,-313.052814,-313.044688,-313.043744,-313.084904,32.422,-2054.976513344,-2069.4305556501,-2081.879079192,-1908.49959751 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-gdb_7677,CC1(C)C2CC(=O)C12,3.87925,1.54967,1.51224,3.3785,72.94,-0.2368,-0.0082,0.2286,937.1938,0.152569,-347.803535,-347.795653,-347.794709,-347.835259,30.429,-1762.5610843981,-1773.6134004151,-1783.689939937,-1642.3404001421 -gdb_7678,CC1(C)C2CC(=O)N12,3.80968,1.69778,1.59965,3.9375,68.81,-0.2423,-0.0077,0.2346,885.1014,0.140834,-363.854252,-363.846452,-363.845508,-363.885895,29.675,-1645.782287007,-1655.9968785091,-1665.480422026,-1531.8881484891 -gdb_7679,CC1(C)C2N1CC2=O,4.0526,1.57839,1.53764,2.5695,69.55,-0.24,-0.0236,0.2164,909.0489,0.140803,-363.840395,-363.832654,-363.831709,-363.872003,29.601,-1637.086894794,-1647.338509327,-1656.821425335,-1523.1707934611 -gdb_7680,CC1(C)C2NC(=O)C12,4.03838,1.61745,1.52228,3.9149,68.97,-0.2417,0.0097,0.2513,903.8798,0.141698,-363.863513,-363.855838,-363.854893,-363.894965,29.558,-1651.593647856,-1661.886677983,-1671.369593991,-1537.5796551191 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-gdb_7773,CC1CC=CC(O)C1,3.26123,1.62509,1.16239,1.7302,76.39,-0.2417,0.0165,0.2582,1064.4867,0.178135,-349.02598,-349.017908,-349.016964,-349.057997,31.543,-1901.8047039891,-1914.514898784,-1925.777430316,-1768.3969180981 -gdb_7774,OC1CC=CC(O)C1,3.31598,1.65005,1.17633,2.3893,69.23,-0.2477,0.0115,0.2591,1009.2757,0.154644,-384.949873,-384.942061,-384.941117,-384.981687,30.333,-1717.7136436771,-1728.8092578151,-1738.885797337,-1597.293411559 -gdb_7775,CC1=CCCC(O)C1,3.14822,1.65151,1.14121,1.3773,77.42,-0.2303,0.0316,0.2619,1077.0706,0.177866,-349.031259,-349.023038,-349.022094,-349.063427,31.781,-1905.117324,-1917.7340199541,-1928.996551486,-1771.804291968 -gdb_7776,CC1CC(C)=CCO1,3.36944,1.66173,1.17199,1.2436,77.97,-0.2324,0.0297,0.262,1071.4471,0.177027,-349.026684,-349.018391,-349.017447,-349.058979,31.588,-1902.246470325,-1914.8179856311,-1926.080517163,-1769.0131319361 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-gdb_7781,CC1CC(=O)OCO1,3.69695,1.74831,1.24677,3.7739,61.14,-0.2662,0.0064,0.2727,946.3652,0.130974,-420.920282,-420.912865,-420.911921,-420.952207,27.259,-1562.8117920091,-1572.3775392051,-1581.2680867171,-1455.57615149 -gdb_7782,CC1CCCC(=N)O1,3.0521,1.89508,1.24855,3.2561,73.4,-0.2524,0.025,0.2774,999.1601,0.167021,-365.097141,-365.08934,-365.088396,-365.129259,29.812,-1797.8547005941,-1809.8457700751,-1820.515305602,-1670.8876670791 -gdb_7783,CC1CCCC(=O)C1,3.07678,1.7087,1.19422,3.0055,75.11,-0.2329,-0.0086,0.2243,1046.8082,0.178241,-349.054934,-349.04698,-349.046036,-349.087123,30.64,-1919.9735995751,-1932.7578404321,-1944.020371964,-1786.6737452321 -gdb_7784,CC1CCCC(=O)N1,3.06175,1.81441,1.21576,3.9383,72.4,-0.2337,0.0336,0.2673,1014.2542,0.167699,-365.124863,-365.117052,-365.116108,-365.157009,29.904,-1815.2505050921,-1827.2352994831,-1837.90483501,-1688.3010418291 -gdb_7785,CC1CCCC(=O)O1,3.04979,1.89745,1.24517,4.4328,68.44,-0.2553,0.0158,0.2711,983.7517,0.154701,-384.998445,-384.990725,-384.989781,-385.030669,28.989,-1748.1930108251,-1759.3463557911,-1769.422895313,-1628.0300573971 -gdb_7786,CC1CCNC(=O)C1,3.26272,1.70454,1.18036,3.8779,72.02,-0.2338,0.0349,0.2687,1030.8494,0.167772,-365.122622,-365.114775,-365.113831,-365.154758,29.881,-1813.844257423,-1825.8064614901,-1836.475997017,-1686.8885190701 -gdb_7787,CC1CCNC(=O)N1,3.25452,1.83122,1.23308,4.2369,68.87,-0.2344,0.0597,0.2941,984.0066,0.156577,-381.184301,-381.17648,-381.175536,-381.216444,29.573,-1703.94421369,-1715.0335527381,-1725.11009226,-1583.3702418671 -gdb_7788,CC1CCNC(=O)O1,3.22904,1.92457,1.27038,5.1723,65.21,-0.2489,0.0582,0.3071,951.0784,0.143936,-401.060381,-401.052734,-401.05179,-401.092533,28.342,-1638.4542369051,-1648.764209775,-1658.247753292,-1524.623476796 -gdb_7789,CC1CCOC(=N)C1,3.36329,1.71325,1.20524,3.2208,73.25,-0.2536,0.0247,0.2783,1021.4106,0.167201,-365.093081,-365.085306,-365.084362,-365.125107,29.698,-1795.307014054,-1807.3143987691,-1817.983934296,-1668.2822497111 -gdb_7790,CC1CCOC(=N)O1,3.33255,1.91967,1.28201,4.7766,66.86,-0.2415,0.0473,0.2888,948.7163,0.143081,-401.022798,-401.015173,-401.014228,-401.055115,28.223,-1614.8705661581,-1625.194344226,-1634.677260234,-1501.143345034 -gdb_7791,CC1CCOC(=O)C1,3.37406,1.70575,1.19541,4.5319,68.12,-0.2567,0.0152,0.2719,1007.9655,0.154818,-384.994326,-384.986599,-384.985655,-385.026499,28.913,-1745.6083012541,-1756.7572536571,-1766.833793179,-1625.413344867 -gdb_7792,CC1CCOC(=O)N1,3.31393,1.85851,1.27082,5.362,65.24,-0.2496,0.0546,0.3042,953.1751,0.144065,-401.058379,-401.05082,-401.049876,-401.090447,28.235,-1637.1979638871,-1647.563157549,-1657.046701066,-1523.314493022 -gdb_7793,CC1CCOC(=O)O1,3.32199,1.93289,1.29328,5.7842,61.73,-0.2765,0.0429,0.3194,927.0245,0.131133,-420.931599,-420.924163,-420.923219,-420.96376,27.122,-1569.9133113621,-1579.467135887,-1588.3576833991,-1462.825762967 -gdb_7794,CC1CNCC(=N)O1,3.12418,1.91714,1.26468,3.0737,69.89,-0.2285,0.0215,0.25,971.6664,0.155798,-381.132321,-381.124607,-381.123663,-381.164413,29.182,-1671.32629587,-1682.4827783811,-1692.559317903,-1550.7203210881 -gdb_7795,CC1CNCC(=O)C1,3.17107,1.72328,1.20926,2.5796,71.73,-0.2119,-0.0138,0.1981,1018.8969,0.16702,-365.08969,-365.081807,-365.080863,-365.121865,30.052,-1793.179131035,-1805.1187447781,-1815.788280305,-1666.247865533 -gdb_7796,CC1CNCC(=O)N1,3.12342,1.84439,1.23716,3.8604,68.69,-0.215,0.0316,0.2466,983.907,0.156443,-381.160362,-381.15263,-381.151686,-381.192434,29.346,-1688.9222757391,-1700.067463088,-1710.14400261,-1568.303750777 -gdb_7797,CC1CNCC(=O)O1,3.10834,1.92869,1.26682,3.9519,64.75,-0.2273,0.0134,0.2407,953.9498,0.143464,-401.033716,-401.026082,-401.025138,-401.06585,28.392,-1621.7217094201,-1632.039839907,-1641.5233834241,-1507.879654149 -gdb_7798,CC1COCC(=N)O1,3.20037,1.94211,1.2794,3.0878,66.5,-0.254,0.0189,0.273,948.565,0.142963,-401.010441,-401.002852,-401.001908,-401.042451,28.311,-1607.1164374451,-1617.462805837,-1626.946349354,-1493.1965710581 -gdb_7799,CC1COCC(=O)C1,3.25768,1.73563,1.20835,2.9288,68.16,-0.232,-0.0202,0.2117,1001.5945,0.154035,-384.967192,-384.959403,-384.958458,-384.999341,29.233,-1728.5814720481,-1739.691518893,-1749.767430906,-1608.371455445 -gdb_7800,CC1COCC(=O)N1,3.20592,1.86942,1.25555,3.7843,65.41,-0.2361,0.0278,0.2639,958.7999,0.1436,-401.038644,-401.031047,-401.030103,-401.070582,28.464,-1624.8140737721,-1635.155422092,-1644.638965609,-1510.849026737 -gdb_7801,CC1COCC(=O)O1,3.1868,1.9557,1.28587,3.7071,61.52,-0.2533,0.0085,0.2618,929.081,0.130666,-420.912052,-420.904566,-420.903622,-420.944036,27.464,-1557.6473929391,-1567.169842014,-1576.060389526,-1450.448775451 -gdb_7802,CC1OCCC(=N)O1,3.33248,1.93129,1.29871,2.1796,66.37,-0.2612,0.0167,0.2779,939.6299,0.143155,-401.022865,-401.015376,-401.014432,-401.054699,28.167,-1614.9126092611,-1625.321728553,-1634.80527207,-1500.8823012901 -gdb_7803,CC1OCCC(=O)O1,3.33273,1.93309,1.2968,3.5159,61.52,-0.265,0.007,0.2719,923.819,0.130817,-420.923833,-420.916419,-420.915475,-420.955773,27.339,-1565.0400764681,-1574.607706191,-1583.498253703,-1457.8138485841 -gdb_7804,CN1CCCC(=O)C1,3.19936,1.78988,1.23011,3.1011,72.51,-0.2181,-0.013,0.2052,1004.7936,0.166517,-365.084376,-365.076593,-365.075648,-365.11641,29.586,-1789.844548209,-1801.846912852,-1812.51582087,-1662.824803938 -gdb_7805,CN1CCNC(=O)C1,3.40882,1.79089,1.23247,3.8578,69.46,-0.2226,0.0337,0.2563,981.7452,0.156088,-381.153136,-381.14548,-381.144536,-381.185026,28.838,-1684.387895705,-1695.580773738,-1705.65731326,-1563.655164105 -gdb_7806,CN1CCOC(=N)C1,3.50564,1.801,1.25349,3.2186,70.61,-0.2267,0.0237,0.2504,974.6441,0.155649,-381.123287,-381.115725,-381.114781,-381.155072,28.575,-1665.657379564,-1676.909243443,-1686.985782965,-1544.858759519 -gdb_7807,CN1CCOC(=O)C1,3.5237,1.79414,1.24838,4.5042,65.54,-0.2333,0.0134,0.2467,959.0679,0.143254,-401.024843,-401.017342,-401.016398,-401.056702,27.784,-1616.153822063,-1626.555411247,-1636.038954764,-1502.139201817 -gdb_7808,OC1CCCC(=O)C1,3.1555,1.7222,1.20498,1.6442,67.97,-0.2383,-0.015,0.2233,993.3901,0.154805,-384.979251,-384.971579,-384.970635,-385.011202,29.402,-1736.148603079,-1747.332068477,-1757.408607999,-1615.8143396941 -gdb_7809,OC1CCNC(=O)C1,3.34632,1.71934,1.19073,2.7646,64.85,-0.2384,0.0294,0.2677,977.3098,0.144301,-401.04659,-401.03902,-401.038076,-401.078472,28.652,-1629.800260286,-1640.158551349,-1649.642094866,-1515.800072747 -gdb_7810,OC1CCOC(=N)C1,3.44971,1.72988,1.21704,2.0608,66.03,-0.2585,0.0189,0.2774,967.4053,0.14376,-401.017076,-401.009588,-401.008644,-401.048849,28.443,-1611.27995966,-1621.689706461,-1631.173249978,-1497.2113736401 -gdb_7811,OC1CCOC(=O)C1,3.46296,1.7202,1.20612,3.4681,61.03,-0.2603,0.0092,0.2695,954.5165,0.131346,-420.917961,-420.910518,-420.909574,-420.949865,27.679,-1561.3553436201,-1570.904775582,-1579.795323094,-1454.106525412 -gdb_7812,OC1CNCC(=O)C1,3.22414,1.74906,1.22008,2.9537,64.67,-0.2184,-0.0181,0.2004,966.0194,0.143446,-401.013582,-401.00596,-401.005016,-401.045533,28.867,-1609.087443214,-1619.4131038091,-1628.896647326,-1495.130553796 -gdb_7813,OC1COCC(=O)C1,3.30929,1.76295,1.22001,2.8627,61.09,-0.2387,-0.0242,0.2144,948.6838,0.130537,-420.890216,-420.882716,-420.881772,-420.922094,28.007,-1543.9451064151,-1553.458770364,-1562.3493178761,-1436.679972973 -gdb_7814,CC1=CC(O)CCC1,3.00196,1.69822,1.16346,1.9675,77.63,-0.2333,0.0195,0.2528,1069.7648,0.178018,-349.030781,-349.022585,-349.021641,-349.062986,31.726,-1904.817374698,-1917.449758377,-1928.712289909,-1771.5275604991 -gdb_7815,CC1=CC(O)COC1,3.15675,1.74396,1.20085,2.2853,70.64,-0.2386,0.0107,0.2494,1013.0915,0.153929,-384.945175,-384.937168,-384.936224,-384.977285,30.225,-1714.7656063951,-1725.738856278,-1735.8153958,-1594.531116941 -gdb_7816,CC1CCCC(C)=C1,2.95079,1.68811,1.15628,0.2749,85.24,-0.2256,0.033,0.2586,1120.5178,0.201406,-313.106019,-313.097542,-313.096597,-313.138461,32.956,-2088.363129689,-2102.596916336,-2115.044812369,-1942.1070970231 -gdb_7817,CC1CCOC(C)=N1,3.22422,1.81643,1.24247,1.6793,73.63,-0.238,0.0318,0.2698,1017.0915,0.166089,-365.097415,-365.089258,-365.088313,-365.129782,30.532,-1798.0266380601,-1809.794314337,-1820.463222355,-1671.215854286 -gdb_7818,CC1COCC(C)=C1,3.10739,1.73025,1.1912,1.2327,78.17,-0.2345,0.0253,0.2598,1064.146,0.17733,-349.021838,-349.013537,-349.012593,-349.054198,31.474,-1899.205561711,-1911.772056945,-1923.034588477,-1766.013011407 -gdb_7819,CC1OCCC(C)=C1,3.19758,1.72049,1.20957,1.2551,78.5,-0.2334,0.0266,0.26,1056.4333,0.177232,-349.026068,-349.017814,-349.01687,-349.058388,31.488,-1901.859924781,-1914.455912938,-1925.71844447,-1768.642274117 -gdb_7820,CC1CC(C)OCO1,3.47851,1.64185,1.20098,1.7742,71.63,-0.2567,0.0924,0.3492,1050.499,0.177643,-386.159636,-386.151556,-386.150612,-386.191656,31.051,-1848.99919413,-1861.7037413441,-1872.966272876,-1715.3372670941 -gdb_7821,CC1CC(O)CCO1,3.23214,1.63536,1.16606,1.6539,71.56,-0.2477,0.0792,0.3269,1056.625,0.177837,-386.156503,-386.148374,-386.147429,-386.188528,31.566,-1847.033208433,-1859.707007706,-1870.968911729,-1713.3744189421 -gdb_7822,CC1CCCC(C)C1,2.91816,1.58752,1.11245,0.1281,85.3,-0.2864,0.0851,0.3715,1173.3268,0.225305,-314.310943,-314.302314,-314.30137,-314.343317,34.296,-2216.612164091,-2232.5276748581,-2246.16219041,-2056.9424990411 -gdb_7823,CC1CCCC(C)O1,2.87314,1.78971,1.19234,1.0967,78.85,-0.2404,0.0888,0.3293,1088.2591,0.201087,-350.236262,-350.227824,-350.226879,-350.268541,32.942,-2033.4159316131,-2047.6735636021,-2060.121459635,-1886.8015913081 -gdb_7824,CC1CCCC(O)C1,2.96418,1.61131,1.12405,1.4645,78.04,-0.2575,0.0796,0.3372,1117.6243,0.201881,-350.235726,-350.22736,-350.226416,-350.267895,33.066,-2033.0795867891,-2047.382399426,-2059.830922968,-1886.3962204941 -gdb_7825,CC1CCOC(C)C1,3.18267,1.61044,1.1539,1.1982,78.74,-0.2424,0.0885,0.331,1112.1257,0.20127,-350.232307,-350.223909,-350.222964,-350.264552,32.798,-2030.934133518,-2045.216865867,-2057.6647619,-1884.298457907 -gdb_7826,CC1CCOC(C)O1,3.13314,1.81584,1.23898,1.5649,71.8,-0.2549,0.0935,0.3484,1027.9444,0.177349,-386.162887,-386.154775,-386.153831,-386.194907,31.229,-1851.0392258891,-1863.723692815,-1874.986224347,-1717.377298853 -gdb_7827,CC1COCC(C)C1,3.07603,1.62685,1.14858,1.2979,78.25,-0.2408,0.0847,0.3255,1114.4025,0.201475,-350.228072,-350.219648,-350.218704,-350.260359,32.723,-2028.276632903,-2042.543050018,-2054.99157356,-1881.66731267 -gdb_7828,CC1COCC(C)O1,3.01672,1.82946,1.22791,0.32,71.88,-0.231,0.0932,0.3242,1032.9658,0.17724,-386.151577,-386.143361,-386.142417,-386.183738,31.37,-1843.942099099,-1856.561305089,-1867.823836621,-1710.368650832 -gdb_7829,CC1COCC(O)C1,3.11981,1.6522,1.16078,0.3846,71.02,-0.2414,0.0716,0.3129,1059.5996,0.177994,-386.151422,-386.14326,-386.142316,-386.183493,31.528,-1843.8448352041,-1856.49792668,-1867.760458212,-1710.214911127 -gdb_7830,OC1CCCC(O)C1,3.01202,1.63479,1.13555,2.8397,70.82,-0.2604,0.0732,0.3336,1062.6446,0.17836,-386.159742,-386.151625,-386.150681,-386.191715,31.886,-1849.0657100841,-1861.7470394651,-1873.009570997,-1715.374290125 -gdb_7831,OC1COCC(O)C1,3.16593,1.67702,1.17274,1.4901,63.86,-0.2435,0.063,0.3065,1005.6582,0.154618,-422.073967,-422.0661,-422.065156,-422.105782,30.264,-1658.90789276,-1669.968366394,-1680.044905916,-1538.232264479 -gdb_7832,CC(C)CC1CC1C,3.80277,1.01328,0.90648,0.0878,86.03,-0.2609,0.0843,0.3452,1420.3557,0.222121,-314.2718,-314.261774,-314.26083,-314.306835,37.216,-2192.049579304,-2207.0884599981,-2220.72297555,-2034.049715703 -gdb_7833,CC(C)CC1CC1O,3.85916,1.04877,0.92799,1.3968,78.74,-0.2523,0.0791,0.3314,1342.4796,0.198719,-350.194597,-350.184958,-350.184014,-350.22911,35.843,-2007.270769128,-2020.7747628081,-2033.22328635,-1862.058283929 -gdb_7834,CC(C)CC1CN1C,3.62649,1.17434,1.02512,1.19,82.44,-0.22,0.0831,0.3031,1269.1581,0.210525,-330.30275,-330.293065,-330.292121,-330.336936,36.117,-2062.8668115101,-2077.2304925201,-2090.272012067,-1910.711566735 -gdb_7835,CC(C)CC1OC1C,4.00249,1.05715,0.93256,1.6057,79.16,-0.2566,0.0834,0.34,1351.1538,0.198082,-350.199869,-350.190059,-350.189115,-350.234985,35.589,-2010.578996576,-2023.9756862171,-2036.424209759,-1865.7448993041 -gdb_7836,CC(C)OC1CC1C,3.4847,1.28919,1.10325,1.0611,79.2,-0.2291,0.0843,0.3134,1198.2986,0.197819,-350.193827,-350.184145,-350.183201,-350.228243,35.802,-2006.787587198,-2020.264597991,-2032.713121533,-1861.514233626 -gdb_7837,CC(C)OC1CC1O,3.63815,1.33166,1.14837,2.1273,71.9,-0.2275,0.0734,0.3008,1125.9069,0.174484,-386.115721,-386.10648,-386.105535,-386.149796,34.285,-1821.4421363951,-1833.41814566,-1844.680049683,-1689.069740354 -gdb_7838,CC(O)CC1CC1C,3.96534,1.06044,0.93379,1.3853,78.67,-0.251,0.0724,0.3233,1338.3669,0.1984,-350.197427,-350.18757,-350.186625,-350.232519,36.111,-2009.046619598,-2022.413816316,-2034.861712349,-1864.19746211 -gdb_7839,CC(O)CC1CC1O,3.6167,1.13378,1.03,1.8851,71.67,-0.2492,0.0749,0.3241,1228.8145,0.175181,-386.122218,-386.11284,-386.111896,-386.156541,34.668,-1825.519062368,-1837.4091029,-1848.671634432,-1693.302288559 -gdb_7840,CC(O)CC1CN1C,3.6794,1.11746,1.02308,2.5515,75.58,-0.2199,0.0682,0.2881,1255.9564,0.186878,-366.229466,-366.219959,-366.219015,-366.263823,34.967,-1880.5472091051,-1893.24485372,-1905.100381257,-1741.614206469 -gdb_7841,CC(O)CC1OC1C,3.72517,1.07196,0.97313,1.7368,71.43,-0.2507,0.0652,0.316,1282.8523,0.174413,-386.126042,-386.116477,-386.115533,-386.160958,34.474,-1827.918656784,-1839.691353133,-1850.953884665,-1696.073995812 -gdb_7842,CC(O)CN1CC1C,4.17965,1.12781,0.96484,2.1023,75.82,-0.2283,0.0872,0.3155,1274.3449,0.187143,-366.23466,-366.22519,-366.224246,-366.269267,34.733,-1883.8064908511,-1896.527353299,-1908.382880836,-1745.030365465 -gdb_7843,CC(=N)OC1CC1O,3.88969,1.32913,1.25917,2.1541,65.73,-0.2464,0.0233,0.2696,1041.9939,0.140102,-400.980272,-400.971583,-400.970639,-401.01391,31.342,-1588.185118424,-1597.841226916,-1607.324770433,-1475.286836689 -gdb_7844,CC(=O)CC1CC1O,4.35648,1.11103,0.96122,2.2227,68.5,-0.2384,-0.0044,0.234,1223.6191,0.150896,-384.9425,-384.933294,-384.93235,-384.977917,32.425,-1713.0870198201,-1723.307886412,-1733.384425934,-1594.927702629 -gdb_7845,CC(=O)NC1CC1O,4.28485,1.19051,1.00402,3.954,67.2,-0.2305,0.0387,0.2692,1167.5671,0.140561,-401.011924,-401.002945,-401.002001,-401.046777,31.66,-1608.0470332921,-1617.521164174,-1627.004707691,-1495.9111749921 -gdb_7846,CC(=O)OC1CC1O,4.2791,1.28344,1.06749,1.2826,62.02,-0.2519,0.005,0.2569,1096.0266,0.127506,-420.887086,-420.878185,-420.877241,-420.922068,30.631,-1541.9810032451,-1550.615527085,-1559.506074597,-1436.663657739 -gdb_7847,CC1CC1CC(C)=O,4.12616,1.06383,1.01688,2.7814,75.98,-0.2353,-0.0069,0.2284,1254.0621,0.174896,-349.017537,-349.008098,-349.007154,-349.052877,33.564,-1896.5066455021,-1908.3590354941,-1919.621567026,-1765.1840720181 -gdb_7848,CC1CC1CC(N)=O,4.45495,1.10618,0.95348,3.8478,72.11,-0.2347,0.039,0.2737,1235.8055,0.164661,-365.09053,-365.081271,-365.080327,-365.125233,33.267,-1793.7062385951,-1804.7823999541,-1815.451935481,-1668.3613158451 -gdb_7849,CC1CC1NC(C)=O,3.76911,1.31394,1.17943,3.2889,72.52,-0.2378,0.0326,0.2704,1110.6048,0.16406,-365.089093,-365.079761,-365.078816,-365.123944,33.029,-1792.804508162,-1803.8348613641,-1814.503769382,-1667.552456744 -gdb_7850,CC1CC1NC(N)=O,3.84442,1.33674,1.19533,3.3467,68.6,-0.2401,0.0551,0.2952,1070.0176,0.154078,-381.150973,-381.142214,-381.14127,-381.184553,32.271,-1683.0305937381,-1693.5313293441,-1703.607868866,-1563.358352348 -gdb_7851,CC1CC1OC(C)=N,3.69332,1.29393,1.24622,1.2511,73.12,-0.2467,0.0327,0.2794,1100.9721,0.163911,-365.062772,-365.053724,-365.05278,-365.097052,32.513,-1776.287843773,-1787.496409531,-1798.165945058,-1650.6774847161 -gdb_7852,CC1CC1OC(C)=O,3.78252,1.26812,1.22267,1.794,68.99,-0.2632,0.0162,0.2794,1098.4969,0.151465,-384.967743,-384.958678,-384.957734,-385.002724,31.674,-1728.927229507,-1739.2365748681,-1749.31311439,-1610.494318392 -gdb_7853,CC1CC1OC(N)=O,3.84319,1.31374,1.25899,2.2648,64.93,-0.2592,0.056,0.3151,1046.6674,0.141251,-401.031981,-401.023314,-401.022369,-401.066077,31.247,-1620.632981305,-1630.3028949951,-1639.7858110031,-1508.022098692 -gdb_7854,CC1CN1CC(C)=O,4.29509,1.12542,1.01201,2.8691,72.77,-0.231,-0.0077,0.2233,1215.7447,0.162673,-365.051979,-365.042659,-365.041714,-365.087141,32.786,-1769.515139136,-1780.5530224461,-1791.221930464,-1644.458243017 -gdb_7855,CC1CN1CC(N)=O,4.55101,1.13969,1.00838,3.7315,69.27,-0.2302,0.0417,0.2719,1183.6485,0.153142,-381.12773,-381.118877,-381.117933,-381.161754,32.003,-1668.445402051,-1678.887151811,-1688.963691333,-1549.051774657 -gdb_7856,CC1NC1CC(C)=O,4.50571,1.06084,0.94074,2.0881,72.55,-0.2375,-0.0082,0.2293,1283.3683,0.16321,-365.063729,-365.054344,-365.053399,-365.099058,32.884,-1776.888369886,-1787.8854651111,-1798.554373129,-1651.93626777 -gdb_7857,CC1NC1CC(N)=O,4.58137,1.13258,1.05307,4.1365,69.03,-0.2326,0.0377,0.2703,1160.7571,0.154232,-381.137593,-381.12893,-381.127986,-381.171354,31.663,-1674.634523318,-1685.1954997881,-1695.27203931,-1555.0758610571 -gdb_7858,CC1[NH2+]C1CC([O-])=O,4.52007,1.18575,1.11133,5.994,65.07,-0.2505,0.0257,0.2762,1102.9812,0.142535,-401.018478,-401.010426,-401.009482,-401.051542,29.375,-1612.1597272781,-1622.2155590031,-1631.69910252,-1498.9012553771 -gdb_7859,CC1OC1CC(C)=O,4.60626,1.06017,0.95042,3.4362,69.01,-0.248,-0.0138,0.2342,1262.3397,0.150419,-384.945985,-384.936734,-384.93579,-384.981156,32.136,-1715.2738886851,-1725.466517372,-1735.543056894,-1596.96020428 -gdb_7860,CC1OC1CC(N)=O,4.73571,1.14537,1.06022,3.5275,65.33,-0.2402,0.0311,0.2714,1137.739,0.141164,-401.020609,-401.011946,-401.011002,-401.054575,31.144,-1613.4969489571,-1623.169372683,-1632.6529162,-1500.804490174 -gdb_7861,CN1CC1CC(C)=O,4.0254,1.24782,1.11715,3.5125,72.39,-0.2215,-0.0136,0.2079,1141.343,0.162853,-365.049979,-365.040771,-365.039827,-365.084619,32.647,-1768.260121136,-1779.368285454,-1790.037820981,-1642.875665319 -gdb_7862,CN1CC1CC(N)=O,3.99023,1.2824,1.15577,2.7426,68.45,-0.2355,0.0328,0.2683,1078.1346,0.153248,-381.12148,-381.112645,-381.111701,-381.15534,32.051,-1664.5234708011,-1674.976515723,-1685.053055245,-1545.0269319311 -gdb_7863,NC(=O)CC1CC1O,4.46619,1.10231,0.98586,3.1336,64.85,-0.2407,0.0381,0.2788,1182.618,0.140861,-401.013433,-401.004416,-401.003472,-401.048362,32.027,-1608.9939443731,-1618.444229913,-1627.92777343,-1496.905776757 -gdb_7864,NC(=O)NC1CC1O,4.41301,1.19195,1.01647,3.9613,62.98,-0.2271,0.0616,0.2886,1132.3124,0.130401,-417.072993,-417.064532,-417.063588,-417.106567,31.075,-1497.764209069,-1506.67420936,-1515.564756872,-1391.203140725 -gdb_7865,NC(=O)OC1CC1O,4.17529,1.27224,1.1755,2.8575,58.37,-0.2462,0.0443,0.2905,1038.7633,0.117379,-436.951175,-436.942741,-436.941796,-436.985293,30.144,-1433.593256202,-1441.631646492,-1449.92857049,-1334.111116887 -gdb_7866,[NH3+]C1CC1CC([O-])=O,3.5954,1.53309,1.30859,6.5701,64.17,-0.2392,0.0354,0.2746,965.8274,0.143682,-401.019554,-401.011875,-401.010931,-401.051672,28.998,-1612.8349269621,-1623.1248195441,-1632.6083630611,-1498.9828315471 -gdb_7867,CC1=C(CC(=O)C1)C,3.32317,1.6646,1.14011,3.0246,75.46,-0.2341,-0.012,0.2221,1049.9491,0.152144,-347.855425,-347.846988,-347.846044,-347.888374,30.978,-1795.1225264081,-1805.8265749301,-1815.903114452,-1675.6705406771 -gdb_7868,CC1=C(NC(=O)C1)C,3.40775,1.72115,1.16833,3.7689,72.44,-0.2024,0.0074,0.2098,1015.9488,0.141516,-363.928472,-363.92014,-363.919196,-363.960978,30.565,-1692.356004987,-1702.236761701,-1711.720305218,-1579.0034067361 -gdb_7869,CC1=CC(=O)C(=N)N1,3.93492,1.80376,1.24639,5.0989,68.75,-0.2291,-0.0742,0.1549,922.0186,0.107672,-378.774219,-378.766723,-378.765778,-378.806104,27.182,-1447.2993077801,-1455.0383762771,-1462.74230427,-1353.305362179 -gdb_7870,CC1=CC(=O)C(=O)C1,3.74912,1.72976,1.20113,5.7453,67.19,-0.2295,-0.0872,0.1423,950.341,0.106266,-382.5917,-382.584341,-382.583396,-382.623543,26.654,-1493.6421024481,-1501.467767187,-1509.17169518,-1399.981991635 -gdb_7871,CC1=CC(=O)C(=O)N1,3.80441,1.82512,1.24293,6.5175,63.54,-0.2372,-0.0868,0.1503,908.8516,0.095146,-398.663468,-398.656148,-398.655204,-398.695124,26.432,-1390.0729970161,-1397.033954353,-1404.1455138501,-1302.672915987 -gdb_7872,C1C(=CC(=O)C1=O)N,3.79006,1.78154,1.22109,8.0803,66.07,-0.2161,-0.0622,0.1538,907.4447,0.095433,-398.654194,-398.646691,-398.645747,-398.68643,26.834,-1384.2534785501,-1391.09960174,-1398.211161237,-1297.217352741 -gdb_7873,CC1=CC(=N)NC1=O,3.83321,1.83555,1.25071,0.466,69.3,-0.2633,-0.072,0.1913,916.511,0.108181,-378.790076,-378.782735,-378.78179,-378.821799,26.778,-1457.249717993,-1465.086050385,-1472.789978378,-1363.1541159341 -gdb_7874,CC1=CC(=N)OC1=O,3.89412,1.88394,1.27964,2.5759,65.24,-0.2838,-0.0855,0.1983,889.1959,0.095837,-398.668483,-398.661483,-398.660538,-398.699895,25.287,-1393.219954651,-1400.381714868,-1407.492646856,-1305.6667614261 -gdb_7875,CC1=CC(=O)CC1=O,3.75844,1.75732,1.21531,2.2051,66.96,-0.2464,-0.0872,0.1591,933.1643,0.106252,-382.605379,-382.597908,-382.596964,-382.637616,26.68,-1502.2257980591,-1509.9811817901,-1517.685737292,-1408.812925792 -gdb_7876,CC1=CC(=O)NC1=N,3.8662,1.8224,1.24803,1.5759,68.51,-0.2616,-0.0727,0.189,914.6132,0.108202,-378.790049,-378.782731,-378.781787,-378.821721,26.77,-1457.2327752501,-1465.0835403491,-1472.788095851,-1363.1051702321 -gdb_7877,CC1=CC(=O)NC1=O,3.86696,1.83408,1.25358,1.9621,62.53,-0.266,-0.087,0.179,896.2212,0.095907,-398.688281,-398.681108,-398.680164,-398.719898,25.832,-1405.6433778331,-1412.696578993,-1419.80813849,-1318.218823953 -gdb_7878,CC1=CC(=O)OC1=N,3.88545,1.87922,1.27651,3.0177,64.48,-0.2832,-0.086,0.1972,887.5829,0.095872,-398.668909,-398.661936,-398.660992,-398.700268,25.277,-1393.487273485,-1400.6659764451,-1407.7775359421,-1305.900822283 -gdb_7879,NC1=CC(=N)NC1=O,4.0542,1.85851,1.27495,1.5197,67.38,-0.2237,-0.0554,0.1683,876.6872,0.09753,-394.846577,-394.839518,-394.838574,-394.87759,26.793,-1344.100432658,-1351.224542335,-1358.336101832,-1255.936673176 -gdb_7880,NC1=CC(=N)OC1=O,4.09501,1.91385,1.30469,3.7137,63.48,-0.2391,-0.068,0.1711,849.5702,0.085133,-414.725133,-414.71838,-414.717436,-414.755886,25.363,-1280.164168157,-1286.591742844,-1293.110306336,-1198.574820468 -gdb_7881,C1C(=O)C=C(C1=O)N,3.98667,1.77762,1.23885,4.0541,65.61,-0.2357,-0.0713,0.1644,892.8515,0.095663,-398.667582,-398.660235,-398.659291,-398.699577,26.588,-1392.654569042,-1399.598583636,-1406.710143133,-1305.467213564 -gdb_7882,NC1=CC(=O)NC1=N,4.08758,1.84877,1.27328,3.192,66.03,-0.2259,-0.0532,0.1727,873.952,0.097313,-394.849437,-394.842204,-394.84126,-394.880794,26.969,-1345.8951083981,-1352.910031509,-1360.021591006,-1257.947212012 -gdb_7883,C1=C(C(=O)NC1=O)N,4.09719,1.86236,1.28037,3.5869,60.57,-0.2351,-0.0663,0.1687,854.589,0.084819,-414.748379,-414.741065,-414.740121,-414.780974,26.06,-1294.751242371,-1300.826784509,-1307.345348001,-1214.31776626 -gdb_7884,NC1=CC(=O)OC1=N,4.09297,1.90813,1.30142,4.7858,62.17,-0.2449,-0.0643,0.1806,847.661,0.084988,-414.729616,-414.722664,-414.72172,-414.76086,25.469,-1282.9772910041,-1289.2799914,-1295.798554892,-1201.696050234 -gdb_7885,CC1=CC(O)C(=O)C1,3.69577,1.65531,1.20829,2.8844,67.32,-0.2482,-0.0267,0.2214,983.6654,0.12926,-383.772508,-383.76462,-383.763676,-383.80477,29.151,-1606.7581298061,-1616.028947772,-1624.919495284,-1499.9899834921 -gdb_7886,CC1=CC(O)C(=O)N1,3.72305,1.73842,1.24625,3.5307,63.84,-0.2243,-0.0124,0.2119,944.7047,0.11861,-399.844132,-399.836391,-399.835446,-399.876056,28.635,-1503.0986630781,-1511.572544614,-1519.869468612,-1402.495792689 -gdb_7887,CC1C=C(C)CC1=O,3.45299,1.64589,1.19133,2.7283,74.68,-0.2369,-0.0143,0.2226,1036.5263,0.152646,-347.851074,-347.842782,-347.841838,-347.883852,30.626,-1792.392234749,-1803.1872720761,-1813.263811598,-1672.832944979 -gdb_7888,CC1C=C(C)NC1=O,3.51048,1.73037,1.23782,3.5359,71.22,-0.2104,0.0049,0.2153,992.4449,0.141914,-363.924846,-363.916665,-363.915721,-363.957227,30.224,-1690.0806573531,-1700.0561679261,-1709.539711443,-1576.6496204771 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-gdb_7949,OC1CC(=O)NC1=O,3.74647,1.808,1.26794,0.8413,55.28,-0.2652,-0.0297,0.2354,877.7316,0.096407,-435.814704,-435.807766,-435.806822,-435.846217,25.473,-1348.2990953771,-1355.499133643,-1362.61069314,-1260.5532568891 -gdb_7950,OC1CC(=O)OC1=N,3.79782,1.84253,1.28594,1.2309,55.61,-0.2834,-0.0238,0.2596,870.4027,0.095792,-435.787686,-435.780758,-435.779814,-435.819162,25.454,-1331.3450572151,-1338.551370571,-1345.662930068,-1243.5760008941 -gdb_7951,CC1CC(=N)OC1C,3.37205,1.7261,1.30596,3.3554,72.51,-0.2519,0.0348,0.2867,989.2033,0.166203,-365.099741,-365.091678,-365.090734,-365.131931,30.738,-1799.486223994,-1811.312886117,-1821.982421644,-1672.5643711271 -gdb_7952,CC1CC(=O)CC1C,3.15229,1.66212,1.29199,2.963,74.26,-0.2333,-0.0113,0.222,1017.0419,0.176757,-349.050609,-349.042276,-349.041332,-349.083194,31.899,-1917.25962315,-1929.8060380961,-1941.068569628,-1784.208262371 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-gdb_7957,CC1NC(=O)CC1O,3.33701,1.76213,1.35256,2.9952,64.67,-0.2434,0.0259,0.2694,932.8377,0.142865,-401.049763,-401.041889,-401.040945,-401.081822,29.777,-1631.791346343,-1641.9588746701,-1651.442418187,-1517.902227897 -gdb_7958,CC1NC(=O)NC1C,3.34824,1.78476,1.34298,4.13,67.98,-0.2428,0.0613,0.3042,952.7323,0.155668,-381.183916,-381.176039,-381.175094,-381.215724,30.276,-1703.702622725,-1714.756821269,-1724.832733282,-1582.918435387 -gdb_7959,CC1NC(=O)OC1C,3.2915,1.86331,1.38104,5.0233,64.15,-0.2589,0.0541,0.313,923.8426,0.143138,-401.064309,-401.056584,-401.055639,-401.096178,29.057,-1640.919092257,-1651.180119425,-1660.663035433,-1526.910747101 -gdb_7960,CC1OC(=N)CC1O,3.52496,1.74256,1.32597,2.6938,65.52,-0.2559,0.0294,0.2854,936.6266,0.142469,-401.022906,-401.014996,-401.014051,-401.055073,29.633,-1614.93833713,-1625.083275133,-1634.566191141,-1501.116989656 -gdb_7961,CC1OC(=N)OC1C,3.34642,1.89028,1.39421,4.5723,65.59,-0.2499,0.0581,0.308,921.4093,0.14249,-401.034,-401.026249,-401.025305,-401.066031,28.964,-1621.899921976,-1632.14463391,-1641.628177427,-1507.993233278 -gdb_7962,CC1OC(=O)CC1O,3.5437,1.7446,1.32855,4.1187,60.44,-0.261,0.0132,0.2742,916.7746,0.130295,-420.925202,-420.917447,-420.916503,-420.957276,28.686,-1565.8991362891,-1575.252785443,-1584.143332955,-1458.756994611 -gdb_7963,CC1OC(=O)OC1C,3.36395,1.8964,1.39234,5.3549,60.51,-0.2857,0.0438,0.3295,903.328,0.130583,-420.942375,-420.934816,-420.933871,-420.9743,27.798,-1576.6753483461,-1586.1519892641,-1595.0419092671,-1469.439707827 -gdb_7964,OC1CC(=O)CC1O,3.53078,1.70256,1.35196,3.3014,60.31,-0.2416,-0.0184,0.2232,907.8892,0.130001,-420.904476,-420.89679,-420.895846,-420.936509,29.073,-1552.8933847551,-1562.29033203,-1571.180879542,-1445.7255152081 -gdb_7965,CC1=C(C)CC(O)C1,2.82274,1.7599,1.27163,1.819,78.16,-0.2251,0.0299,0.255,1038.9425,0.176361,-349.032624,-349.023863,-349.022918,-349.065496,33.017,-1905.973873785,-1918.2517148791,-1929.513618902,-1773.1026080891 -gdb_7966,CC1CC(C)=C(C)C1,3.17431,1.54816,1.09776,0.1439,85.76,-0.2145,0.039,0.2534,1166.2272,0.19968,-313.107591,-313.098416,-313.097472,-313.140908,34.435,-2089.349573837,-2103.145359202,-2115.593882744,-1943.6426115461 -gdb_7967,CC1=CC(=O)C(O)C1,3.76144,1.64991,1.19787,3.7679,68.96,-0.2417,-0.0485,0.1932,984.6653,0.130106,-383.783498,-383.775755,-383.774811,-383.815613,28.657,-1613.6544537161,-1623.0162604871,-1631.906807999,-1506.794063579 -gdb_7968,CC1CC(C)=CC1=O,3.48341,1.64664,1.19088,3.9776,76.02,-0.2298,-0.0366,0.1932,1034.7519,0.153381,-347.860285,-347.85206,-347.851115,-347.893104,30.242,-1798.172220148,-1809.0093005781,-1819.085212591,-1678.6386582471 -gdb_7969,CC1CC(N)=CC1=O,3.52051,1.69155,1.21154,5.8174,73.8,-0.2149,-0.0083,0.2066,990.7447,0.142953,-363.919276,-363.911268,-363.910323,-363.95161,30.179,-1686.5854322231,-1696.6695018531,-1706.152417861,-1573.1249024241 -gdb_7970,CC1=CC(=O)N(C1)C,3.88544,1.65352,1.18563,4.4373,72.86,-0.2322,-0.0208,0.2114,1013.1957,0.1422,-363.922029,-363.913821,-363.912877,-363.954641,29.349,-1688.3129645,-1698.27153233,-1707.755075847,-1575.026882203 -gdb_7971,CN1CC(=CC1=O)N,3.91636,1.69647,1.2026,5.6511,70.18,-0.2143,0.0003,0.2146,971.4451,0.131535,-379.975008,-379.966996,-379.966052,-380.007485,29.223,-1572.953592467,-1582.145971808,-1591.03651932,-1465.960170422 -gdb_7972,NC1=CC(=O)C(O)C1,3.81409,1.69667,1.21952,5.8658,66.79,-0.2266,-0.0187,0.2078,939.9909,0.119699,-399.844282,-399.836723,-399.835779,-399.876006,28.567,-1503.1927894281,-1511.780877602,-1520.078429109,-1402.464417239 -gdb_7973,CC1=CC(O)C(O)C1,3.56347,1.6001,1.24314,2.8901,69.92,-0.2497,0.0042,0.2539,1004.6735,0.153812,-384.955951,-384.947845,-384.946901,-384.988229,30.954,-1721.5276433791,-1732.438769871,-1742.5153093931,-1601.398575437 -gdb_7974,CC1C=C(C)CC1O,3.28742,1.61996,1.27349,1.653,77.45,-0.2343,0.0241,0.2584,1042.4093,0.176677,-349.02749,-349.018919,-349.017975,-349.060027,32.748,-1902.7522425791,-1915.1493103831,-1926.411841915,-1769.6707613681 -gdb_7975,CC1CC(C)=CC1C,3.23054,1.57499,1.19799,0.2404,84.36,-0.2247,0.0338,0.2585,1112.4994,0.200129,-313.100464,-313.091553,-313.090609,-313.133311,34.125,-2084.877317194,-2098.838764935,-2111.287288477,-1938.875425673 -gdb_7976,CC1CC(C)=CC1O,3.34739,1.59292,1.21495,2.0091,77.19,-0.2404,0.0168,0.2572,1062.7587,0.176749,-349.028156,-349.019466,-349.018522,-349.060957,32.857,-1903.1701635731,-1915.4925578061,-1926.755089338,-1770.254344738 -gdb_7977,CC1OC(C)=NC1C,3.26503,1.78153,1.30231,1.3529,72.46,-0.2373,0.0319,0.2692,1004.7005,0.165035,-365.102307,-365.093699,-365.092755,-365.135536,31.534,-1801.0964120881,-1812.581081806,-1823.250617333,-1674.826541072 -gdb_7978,CC1OC(N)=NC1C,3.30224,1.8292,1.3303,1.5771,68.94,-0.2189,0.059,0.2779,963.2006,0.154768,-381.158262,-381.150079,-381.149135,-381.190627,31.002,-1687.604506839,-1698.466687629,-1708.543227151,-1567.169842014 -gdb_7979,CC1CC(=O)C(C)O1,2.81961,1.95648,1.46593,1.7902,67.58,-0.244,-0.0248,0.2192,928.1301,0.152609,-384.974642,-384.966397,-384.965453,-385.007501,30.436,-1733.2564140981,-1744.080316839,-1754.156856361,-1613.491928885 -gdb_7980,CC1CC(C)C(=N)O1,2.81413,1.93341,1.45831,3.1047,72.14,-0.2508,0.0323,0.2831,950.4969,0.166313,-365.099498,-365.091291,-365.090347,-365.132255,30.661,-1799.3337393071,-1811.0700401341,-1821.739575661,-1672.7676840431 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-gdb_7997,CN1CC(O)CC1=O,3.17263,1.85029,1.36772,3.2876,65.59,-0.236,0.0364,0.2724,930.0245,0.142831,-401.044455,-401.036412,-401.035468,-401.076939,29.256,-1628.4605285711,-1638.522007877,-1648.005551394,-1514.83810145 -gdb_7998,OC1CC(O)C(=O)C1,3.60651,1.60687,1.18988,3.1877,60.64,-0.2523,-0.031,0.2212,971.8946,0.129755,-420.90045,-420.892661,-420.891717,-420.932633,29.233,-1550.367033521,-1559.699347369,-1568.5898948811,-1443.2932903241 -gdb_7999,CC1=CC(O)CC1O,3.23058,1.60918,1.18366,1.4192,70.15,-0.2484,0.0095,0.2579,1030.2609,0.153204,-384.952817,-384.944358,-384.943413,-384.985672,31.648,-1719.561030173,-1730.2506459881,-1740.326558001,-1599.7940349241 -gdb_8000,CC1CC(C)C(C)=C1,3.08943,1.58953,1.15887,0.3106,85.04,-0.2244,0.0337,0.2581,1133.7956,0.199929,-313.102562,-313.093549,-313.092605,-313.135703,34.209,-2086.193831076,-2100.0912728991,-2112.539796441,-1940.376427201 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-gdb_8005,CC1CC(C)C(C)O1,3.13979,1.62786,1.26655,1.436,78.07,-0.237,0.0813,0.3183,1075.3461,0.200077,-350.230344,-350.221418,-350.220474,-350.263568,33.944,-2029.7023333511,-2043.6537409481,-2056.10226449,-1883.6809890511 -gdb_8006,CC1CC(C)C(O)C1,3.04789,1.64096,1.39791,1.3484,77.42,-0.2589,0.0679,0.3268,1031.5671,0.200746,-350.228763,-350.219874,-350.218929,-350.262005,34.062,-2028.7102416221,-2042.6848670521,-2055.132763085,-1882.700192484 -gdb_8007,CC1CC(O)C(C)O1,2.90193,1.83922,1.53213,2.539,70.99,-0.2372,0.0657,0.3029,951.5092,0.17648,-386.155584,-386.146924,-386.14598,-386.188475,32.649,-1846.456527662,-1858.7971196561,-1870.059651188,-1713.341160965 -gdb_8008,CC1CC(O)C(O)C1,3.35542,1.54323,1.20605,0.789,70.36,-0.2515,0.0653,0.3168,1053.7872,0.177552,-386.156307,-386.1477,-386.146755,-386.189789,32.474,-1846.9102166691,-1859.28406664,-1870.545970663,-1714.1657077911 -gdb_8009,CC1CC(O)CC1C,2.85655,1.69937,1.42527,1.4153,77.1,-0.2563,0.0735,0.3298,1015.4536,0.200852,-350.225669,-350.216868,-350.215924,-350.258583,34.031,-2026.768728776,-2040.798574998,-2053.24709854,-1880.552856686 -gdb_8010,CC1CC(O)CC1O,2.85997,1.84105,1.58292,2.5068,70.09,-0.2477,0.0616,0.3094,929.7594,0.178193,-386.157771,-386.149667,-386.148723,-386.189936,31.88,-1847.8288898451,-1860.5183768431,-1871.780908375,-1714.257951614 -gdb_8011,CC1OC(C)C(C)O1,3.11383,1.77804,1.3551,1.0565,71.29,-0.2486,0.0883,0.3368,1002.3124,0.175998,-386.162313,-386.153602,-386.152657,-386.195467,32.39,-1850.679035723,-1862.987624758,-1874.249528781,-1717.728703893 -gdb_8012,OC1CC(O)C(O)C1,2.99746,1.83264,1.59961,2.7062,62.62,-0.2486,0.0448,0.2934,881.5273,0.154758,-422.082871,-422.075049,-422.074104,-422.114719,30.743,-1664.4952328961,-1675.583944435,-1685.659856448,-1543.840312412 -gdb_8013,CC12CC(=O)C1CO2,3.5618,1.92521,1.5411,2.2543,64.74,-0.2459,-0.0282,0.2177,852.2667,0.129125,-383.729194,-383.721861,-383.720916,-383.760771,27.676,-1579.5782049801,-1589.197290441,-1598.087210444,-1472.380215001 -gdb_8014,CC12CCC1C(=N)O2,3.28782,2.09249,1.57868,2.9839,69.51,-0.2553,0.0284,0.2836,858.9368,0.142564,-363.858705,-363.851457,-363.850513,-363.889979,28.034,-1648.5765845841,-1659.1375610541,-1668.621104571,-1534.4508952451 -gdb_8015,CC12CCC1C(=O)C2,3.25513,1.93064,1.50843,3.0194,71.74,-0.2352,-0.0176,0.2176,897.6367,0.153193,-347.805109,-347.797511,-347.796567,-347.837108,29.184,-1763.5487835641,-1774.7793121371,-1784.855851659,-1643.5006642831 -gdb_8016,CC12CCC1C(=O)N2,3.35583,2.00627,1.54365,3.8927,68.46,-0.2392,0.0303,0.2696,866.0097,0.142725,-363.879023,-363.871691,-363.870747,-363.910351,28.341,-1661.3263124461,-1671.8345781601,-1681.318121677,-1547.2345085931 -gdb_8017,CC12CCC1C(=O)O2,3.30335,2.10551,1.58534,4.3314,64.25,-0.2667,0.0109,0.2777,838.7803,0.130596,-383.763159,-383.756079,-383.755135,-383.794322,26.987,-1600.891548165,-1610.6693934031,-1619.559940915,-1493.4337694601 -gdb_8018,CC12CCN1C(=O)C2,3.45411,2.043,1.59541,3.7854,68.13,-0.2376,-0.0008,0.2367,848.3384,0.142373,-363.861603,-363.854349,-363.853405,-363.892844,27.951,-1650.395105666,-1660.9523170821,-1670.435860599,-1536.2487085301 -gdb_8019,CC12CNC1C(=N)O2,3.34937,2.12067,1.58117,3.8313,66.08,-0.2345,0.0194,0.2539,839.1073,0.130992,-379.890505,-379.883323,-379.882378,-379.921699,27.502,-1519.9271994401,-1529.6404112511,-1538.530331254,-1412.128683348 -gdb_8020,CC12CNC1C(=O)O2,3.37141,2.13202,1.58743,5.1998,60.75,-0.2383,0.0028,0.2411,819.0905,0.119033,-399.79434,-399.787329,-399.786385,-399.825415,26.462,-1471.85373495,-1480.7856980561,-1489.083249563,-1370.7181094201 -gdb_8021,CC12COC1C(=N)N2,3.48298,2.03903,1.55745,4.2406,66.95,-0.2337,0.0165,0.2502,846.0524,0.13078,-379.887032,-379.879804,-379.87886,-379.918203,27.69,-1517.747860683,-1527.43220708,-1536.322754592,-1409.934911884 -gdb_8022,CC12COC1C(=N)O2,3.40415,2.13917,1.59512,3.5145,62.67,-0.2595,0.0036,0.2631,819.7325,0.118617,-399.771385,-399.764411,-399.763467,-399.802424,26.34,-1457.4492658551,-1466.404446794,-1474.701998301,-1356.291050001 -gdb_8023,CC12COC1C(=O)C2,3.38789,1.97237,1.53309,3.8424,64.74,-0.2341,-0.035,0.1992,855.9756,0.129437,-383.719945,-383.712624,-383.71168,-383.75154,27.471,-1573.7743742391,-1583.400989808,-1592.29153732,-1466.587679422 -gdb_8024,CC12COC1C(=O)N2,3.4852,2.04853,1.55855,4.6781,61.57,-0.2379,0.0083,0.2462,827.2463,0.118784,-399.792159,-399.785086,-399.784142,-399.823262,26.679,-1470.4851378211,-1479.378195369,-1487.675746876,-1369.367082543 -gdb_8025,CC12COC1C(=O)O2,3.42365,2.14975,1.60115,4.4305,57.36,-0.2603,-0.0138,0.2466,800.1754,0.106631,-419.674161,-419.667347,-419.666403,-419.705106,25.321,-1408.7112693341,-1416.878298969,-1424.582854471,-1314.231631767 -gdb_8026,OC12CCC1C(=O)C2,3.3457,1.96015,1.53169,3.3263,64.6,-0.2383,-0.0204,0.2179,849.8023,0.12941,-383.729868,-383.722493,-383.721548,-383.761628,28.154,-1580.0011460461,-1589.593876129,-1598.483796132,-1472.917990214 -gdb_8027,OC12CNC1C(=O)C2,3.40644,1.99109,1.54659,3.5705,61.16,-0.2245,-0.0229,0.2015,827.0839,0.117987,-399.763364,-399.75608,-399.755136,-399.794824,27.611,-1452.4160161661,-1461.176669315,-1469.474220822,-1351.521981601 -gdb_8028,OC12COC1C(=O)C2,3.47625,2.00758,1.55816,4.0112,57.72,-0.2391,-0.0391,0.2001,807.8638,0.105516,-419.642521,-419.635389,-419.634445,-419.673957,26.482,-1388.8568845741,-1396.824366347,-1404.528921849,-1294.685353926 -gdb_8029,CC12CC(O)C1CO2,3.53511,1.89402,1.54206,1.174,66.89,-0.2442,0.0659,0.31,880.2009,0.153093,-384.908087,-384.900251,-384.899307,-384.940647,29.802,-1691.4925526031,-1702.5731065251,-1712.649646047,-1571.5404421991 -gdb_8030,CC12CCC1C(O)C2,3.28864,1.8601,1.47758,1.3557,74.42,-0.2467,0.0737,0.3205,935.2326,0.17705,-348.982143,-348.974102,-348.973158,-349.014187,31.422,-1874.2965919561,-1887.0262395301,-1898.288771062,-1740.9057488081 -gdb_8031,CC12COC1C(O)C2,3.4387,1.89385,1.5021,3.0439,67.54,-0.2393,0.0589,0.2981,894.582,0.153093,-384.900171,-384.892313,-384.891368,-384.932218,29.721,-1686.5251913591,-1697.591940083,-1707.667852096,-1566.251168838 -gdb_8032,CC1CC2(C)CCC12,3.1991,1.81442,1.44264,0.1566,81.65,-0.255,0.0836,0.3387,994.0922,0.200588,-313.056139,-313.047857,-313.046913,-313.08837,32.632,-2057.062980769,-2071.4191316711,-2083.867655213,-1910.674543704 -gdb_8033,CC1CC2(C)COC12,3.39674,1.87434,1.49379,1.7694,74.56,-0.2386,0.0723,0.3109,939.1463,0.176844,-348.9808,-348.972759,-348.971815,-349.012874,30.858,-1873.453847369,-1886.1834949431,-1897.446026475,-1740.0818294911 -gdb_8034,CC1CC2(C)OCC12,3.46432,1.83708,1.49444,1.7188,74.42,-0.2353,0.0796,0.3148,941.0832,0.176641,-348.982744,-348.974665,-348.973721,-349.015069,31.048,-1874.6737248651,-1887.3795270971,-1898.642058629,-1741.459211746 -gdb_8035,CC1CC2(O)CCC12,3.26591,1.84134,1.46242,1.1851,74.38,-0.2429,0.0785,0.3213,945.5003,0.176754,-348.982303,-348.974199,-348.973254,-349.014398,31.665,-1874.396993396,-1887.0871079031,-1898.349011926,-1741.0381532071 -gdb_8036,CC1CC2(O)COC12,3.48827,1.90682,1.51139,2.367,67.2,-0.2411,0.06,0.3012,888.6463,0.153199,-384.905838,-384.898079,-384.897135,-384.937709,29.725,-1690.0812848621,-1701.210156977,-1711.286696499,-1569.696820757 -gdb_8037,CC1OC2(C)CCC12,3.21863,1.97721,1.54329,1.5145,74.54,-0.2336,0.0833,0.3169,924.7188,0.176493,-348.987775,-348.979719,-348.978775,-349.019897,31.196,-1877.830722644,-1890.550957583,-1901.813489115,-1744.488825198 -gdb_8038,CC1OC2(C)COC12,3.40336,2.03175,1.57971,1.3422,67.59,-0.2414,0.0627,0.3042,876.5899,0.152706,-384.909667,-384.901893,-384.900949,-384.941409,29.449,-1692.4840168231,-1703.603476303,-1713.680015825,-1572.018604057 -gdb_8039,CN1CC2(C)OCC12,3.4179,1.879,1.501,2.066,72.2,-0.2095,0.0764,0.2859,924.1666,0.16453,-365.015739,-365.007738,-365.006793,-365.047745,30.283,-1746.774212976,-1758.6397806571,-1769.308688675,-1619.736898453 -gdb_8040,CN1CC2(O)CCC12,3.26893,1.89561,1.49476,0.9344,72.28,-0.2068,0.0721,0.2789,921.7915,0.164728,-365.01676,-365.008678,-365.007734,-365.048872,30.822,-1747.414899665,-1759.229639117,-1769.899174644,-1620.444101096 -gdb_8041,OC1CC2(O)CCC12,3.31781,1.87036,1.48097,2.1803,66.85,-0.2491,0.0654,0.3145,893.019,0.153202,-384.907928,-384.900089,-384.899145,-384.939766,30.466,-1691.3927786721,-1702.471450067,-1712.547989589,-1570.98760677 -gdb_8042,OC1CC2(O)COC12,3.49534,1.93122,1.52613,3.4739,60.42,-0.241,0.0513,0.2923,845.2374,0.129274,-420.823795,-420.816109,-420.815164,-420.855752,28.727,-1502.2653311261,-1511.662278401,-1520.552198404,-1395.049770895 -gdb_8043,CC12CC(C1)C2C#C,3.39199,1.81679,1.48602,0.6866,78.89,-0.251,0.046,0.297,918.2014,0.15333,-310.593413,-310.585842,-310.584898,-310.624793,29.983,-1767.383491063,-1778.6315898881,-1788.70812941,-1647.2029673831 -gdb_8044,CC12CC(C1)C2C#N,3.39443,1.84236,1.50296,4.1177,73.31,-0.2995,0.0255,0.3251,890.8252,0.143151,-326.702028,-326.694826,-326.693882,-326.733232,27.85,-1686.936209754,-1697.526679147,-1707.010222664,-1573.022618457 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-gdb_8053,OC12CN(C1)C2C#C,3.58852,1.85921,1.52176,2.0032,68.2,-0.2474,0.024,0.2713,851.907,0.118001,-362.544139,-362.536919,-362.535975,-362.575272,28.026,-1451.526208404,-1460.327649638,-1468.625201145,-1350.683002068 -gdb_8054,OC12CN(C1)C2C#N,3.59052,1.88932,1.5424,4.9857,62.71,-0.2714,0.0016,0.273,824.1169,0.107675,-378.64973,-378.642856,-378.641912,-378.680703,25.975,-1369.181339879,-1377.3107189741,-1385.015274476,-1274.61510607 -gdb_8055,CC12CC(C1)C2C=O,3.3496,1.81692,1.52346,2.6558,73.2,-0.2442,-0.0262,0.218,903.646,0.153364,-347.767548,-347.760006,-347.759062,-347.799317,28.726,-1739.978918015,-1751.244587092,-1761.321126614,-1619.786471664 -gdb_8056,CC12CC(C1)N2C=O,3.56008,1.81474,1.49536,4.1859,70.64,-0.2326,0.0153,0.248,891.608,0.141939,-363.821522,-363.814159,-363.813215,-363.853003,27.977,-1625.2439174371,-1635.7327303721,-1645.216273889,-1511.2481224611 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-gdb_8061,CC12CC(C1)C2CO,3.11317,1.77531,1.41653,1.2681,75.88,-0.2618,0.0733,0.3352,968.1866,0.177309,-348.95224,-348.944127,-348.943183,-348.984593,31.231,-1855.5321903291,-1868.216657255,-1879.479188787,-1722.3352474621 -gdb_8062,CC12CC(O1)C2CO,3.60981,1.56969,1.33689,1.6009,68.13,-0.2348,0.0683,0.303,977.5789,0.152605,-384.87054,-384.8625,-384.861555,-384.902861,30.357,-1667.9314721801,-1678.8840142661,-1688.959926279,-1547.829387125 -gdb_8063,CC12CN(C1)C2CO,3.59867,1.58968,1.35188,2.8358,71.83,-0.236,0.0671,0.3031,983.6423,0.166171,-364.979117,-364.971278,-364.970334,-365.011301,30.1,-1723.793578378,-1735.760802517,-1746.430338044,-1596.867960457 -gdb_8064,CCC1C2CC1(C)C2,3.3517,1.52827,1.303,0.2507,82.97,-0.2821,0.095,0.3771,1078.8266,0.200588,-313.032156,-313.023767,-313.022823,-313.064862,32.583,-2042.013432422,-2056.3024398611,-2068.750963403,-1895.923062132 -gdb_8065,CCC1C2CC1(C)O2,3.59141,1.49125,1.30274,1.9562,75.38,-0.2288,0.0855,0.3143,1050.1592,0.175899,-348.94799,-348.939674,-348.938729,-348.980705,31.66,-1852.8652770791,-1865.4223596781,-1876.684263701,-1719.8954924701 -gdb_8066,CCC1C2CC1(O)C2,3.44546,1.54623,1.32425,1.166,75.44,-0.2567,0.0809,0.3376,1028.7554,0.177151,-348.959701,-348.951621,-348.950677,-348.992118,31.378,-1860.214034978,-1872.9192097011,-1884.181741233,-1727.0572526871 -gdb_8067,CCC1N2CC1(O)C2,3.55573,1.58617,1.34942,1.5352,72.09,-0.2402,0.0702,0.3104,996.2395,0.16561,-364.987751,-364.979786,-364.978842,-365.020064,30.548,-1729.211491084,-1741.099649089,-1751.769184616,-1602.366821824 -gdb_8068,COC1C2CC1(C)C2,3.41179,1.68444,1.41013,0.84,76.29,-0.2477,0.0991,0.3468,989.6966,0.176707,-348.952387,-348.944243,-348.943298,-348.984766,30.928,-1855.624434152,-1868.289448299,-1879.551352322,-1722.443806519 -gdb_8069,COC1C2CC1(C)O2,3.65138,1.63019,1.40436,1.5731,68.93,-0.2336,0.0797,0.3133,964.4336,0.151933,-384.866965,-384.858857,-384.857913,-384.899483,30.018,-1665.6881275051,-1676.597998979,-1686.674538501,-1545.709661723 -gdb_8070,COC1C2CC1(O)C2,3.55823,1.68003,1.42419,1.7307,68.57,-0.251,0.0849,0.3359,944.4341,0.153323,-384.879764,-384.871963,-384.871019,-384.911817,29.669,-1673.7196151961,-1684.822131933,-1694.898671455,-1553.449357729 -gdb_8071,OCC1C2CC1(O)C2,3.27486,1.82285,1.47055,3.0279,67.89,-0.2525,0.0658,0.3183,907.3308,0.154455,-384.881947,-384.874396,-384.873451,-384.913624,29.618,-1675.0894673431,-1686.3488613301,-1696.424773343,-1554.5832664921 -gdb_8072,OCC1N2CC1(O)C2,3.66368,1.60974,1.37049,3.1848,64.69,-0.2533,0.0584,0.3117,934.7646,0.142644,-400.908589,-400.901046,-400.900102,-400.940504,28.911,-1543.203390777,-1553.5786245831,-1563.0621681,-1429.223911035 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-gdb_8085,CC12CC(C1)OCC2,3.4794,2.06883,1.68401,1.4464,73.99,-0.2341,0.0811,0.3152,861.5729,0.179172,-348.999305,-348.992246,-348.991302,-349.029902,29.065,-1885.065901414,-1898.4117628261,-1909.674294358,-1750.7670527431 -gdb_8086,CC12CC(C1)OCO2,3.57067,2.21287,1.78602,1.6212,66.96,-0.2412,0.0874,0.3287,803.0027,0.155083,-384.923926,-384.917153,-384.916209,-384.954277,27.633,-1701.4316676541,-1713.179263643,-1723.255803165,-1580.093389869 -gdb_8087,CC12CC(CCC1)O2,3.45176,2.111,1.70288,1.588,73.67,-0.2321,0.0838,0.3159,861.0143,0.17917,-349.012508,-349.005392,-349.004448,-349.043184,29.167,-1893.3509027411,-1906.66099614,-1917.923527672,-1759.1016272811 -gdb_8088,CC12CC(COC1)O2,3.58949,2.18245,1.76753,1.2981,66.99,-0.2317,0.0925,0.3242,809.0764,0.154975,-384.928284,-384.921369,-384.920425,-384.958864,27.629,-1704.1663518761,-1715.8248415871,-1725.901381109,-1582.9717736521 -gdb_8089,CC12CN(C1)CCO2,3.47712,2.21908,1.7524,0.344,70.58,-0.2082,0.0802,0.2883,826.5159,0.167262,-365.027851,-365.020844,-365.0199,-365.058469,28.383,-1754.374601984,-1766.8639136111,-1777.533449138,-1626.466304969 -gdb_8090,OC12CC(C1)CCC2,3.3398,2.08205,1.66227,1.4683,73.54,-0.2502,0.0737,0.3239,861.2122,0.179662,-349.010488,-349.003413,-349.002469,-349.041099,29.39,-1892.083334561,-1905.419155829,-1916.681687361,-1757.793271016 -gdb_8091,OC12CC(C1)COC2,3.46522,2.15881,1.72825,0.6847,66.9,-0.246,0.0719,0.3178,808.4402,0.155658,-384.927113,-384.920313,-384.919369,-384.957538,27.714,-1703.4315388371,-1715.1621920831,-1725.238731605,-1582.1396967181 -gdb_8092,OC12CC(C1)OCC2,3.53348,2.11239,1.71484,1.2833,66.73,-0.2393,0.0748,0.3141,811.7608,0.155594,-384.926828,-384.920025,-384.919081,-384.957219,27.928,-1703.2526987721,-1714.981469491,-1725.058009013,-1581.9395213471 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-gdb_8109,CC1C2C(O)CC12C,2.95445,1.87839,1.44419,1.4487,75.5,-0.242,0.074,0.316,962.9712,0.176358,-348.980547,-348.972008,-348.971064,-349.012796,32.837,-1873.295087592,-1885.7122356841,-1896.974767216,-1740.032883789 -gdb_8110,CC1C2C(O)CC12O,2.98068,1.91995,1.46222,1.428,67.87,-0.2408,0.0701,0.3109,912.1478,0.152605,-384.902748,-384.894447,-384.893502,-384.934803,31.773,-1688.142282052,-1698.9310442891,-1709.006956302,-1567.873279603 -gdb_8111,CC1C2N(C)CC12O,2.90701,1.94687,1.45166,2.0402,72.13,-0.1958,0.075,0.2708,940.6711,0.163979,-365.005289,-364.99672,-364.995776,-365.037626,32.315,-1740.216743926,-1751.725886495,-1762.395422022,-1613.387134882 -gdb_8112,CC1CC2(C)C(O)C12,3.06328,1.84595,1.45167,1.5996,75.33,-0.2364,0.0757,0.3121,965.9186,0.176337,-348.979917,-348.971412,-348.970468,-349.01203,32.836,-1872.8997569221,-1885.3382403201,-1896.600771852,-1739.552211895 -gdb_8113,CC1CC2(O)C(O)C12,3.07633,1.88626,1.46599,1.9597,67.73,-0.2357,0.0647,0.3004,916.0931,0.152422,-384.901452,-384.893111,-384.892167,-384.933476,31.874,-1687.3290303881,-1698.092692265,-1708.169231787,-1567.04057516 -gdb_8114,CC1OC2(C)C(O)C12,3.10074,1.97903,1.54106,1.7643,67.84,-0.2293,0.0759,0.3052,901.8545,0.152498,-384.903606,-384.895543,-384.894599,-384.935359,31.016,-1688.6806847741,-1699.618794153,-1709.695333675,-1568.222174607 -gdb_8115,CN1C2C(O)CC12C,3.1688,1.89126,1.48942,2.1942,72.28,-0.2256,0.0695,0.2952,926.9373,0.164254,-365.014985,-365.006523,-365.005578,-365.047244,32.101,-1746.30107119,-1757.877357222,-1768.54626524,-1619.422516444 -gdb_8116,CN1CC2(O)C(O)C12,3.12334,1.96716,1.50998,1.8375,64.81,-0.1971,0.0624,0.2595,880.8602,0.140739,-400.931166,-400.923043,-400.922099,-400.963,30.802,-1557.3706614701,-1567.381940056,-1576.865483573,-1443.340353499 -gdb_8117,OC1C2C(O)CC12O,3.28098,1.94103,1.52963,1.968,60.02,-0.2301,0.0565,0.2866,847.27,0.129628,-420.831717,-420.824028,-420.823084,-420.863113,29.899,-1507.2364574241,-1516.631522172,-1525.522069684,-1399.6688646441 -gdb_8118,CC12CC(=O)CC1N2,4.1024,1.70132,1.41561,1.789,67.91,-0.2473,-0.0247,0.2226,906.6333,0.142511,-363.878552,-363.871268,-363.870324,-363.909955,28.193,-1661.0307557071,-1671.569141853,-1681.05268537,-1546.9860150291 -gdb_8119,CC12CC(=O)CC1O2,4.23422,1.71681,1.41917,3.1729,64.27,-0.2464,-0.0193,0.2271,890.1221,0.129592,-383.764377,-383.757137,-383.756193,-383.795825,27.624,-1601.6558541271,-1611.333297925,-1620.223845437,-1494.376915487 -gdb_8120,CC12CC1CC(=N)O2,3.90295,1.85113,1.50355,3.1311,69.39,-0.2446,0.0276,0.2722,881.624,0.142866,-363.878529,-363.87134,-363.870396,-363.909746,28.061,-1661.0163230001,-1671.614322501,-1681.097866018,-1546.8548656481 -gdb_8121,CC12CC1CC(=O)C2,3.97899,1.68503,1.41618,2.8666,71.39,-0.2387,-0.0153,0.2234,927.0691,0.153857,-347.83453,-347.827105,-347.82616,-347.866012,29.049,-1782.010725853,-1793.3498134831,-1803.425725496,-1661.6381844191 -gdb_8122,CC12CC1CC(=O)N2,3.9743,1.76669,1.45789,3.7944,68.48,-0.2345,0.03,0.2645,894.5069,0.143363,-363.90408,-363.896863,-363.895919,-363.935212,28.337,-1677.0498054591,-1687.6302347081,-1697.113778225,-1562.8350098421 -gdb_8123,CC12CC1CC(=O)O2,3.92426,1.85692,1.50511,4.2237,64.43,-0.2665,0.0118,0.2783,862.8277,0.130696,-383.781375,-383.774362,-383.773418,-383.812412,27.1,-1612.3222521091,-1622.1421404501,-1631.032687962,-1504.7854072701 -gdb_8124,CC12CC1NC(=O)C2,4.23031,1.70149,1.42844,3.699,68.25,-0.2361,0.0286,0.2647,902.4182,0.143405,-363.9022,-363.894988,-363.894044,-363.933342,28.272,-1675.870088539,-1686.4536553331,-1695.93719885,-1561.661568012 -gdb_8125,CC12CC1NC(=O)N2,4.24074,1.796,1.4955,4.0064,64.51,-0.232,0.0525,0.2845,862.0659,0.132075,-379.960231,-379.953104,-379.95216,-379.991123,27.968,-1563.6808919741,-1573.4286167801,-1582.319164292,-1455.6928681641 -gdb_8126,CC12CC1NC(=O)O2,4.19039,1.8802,1.53673,4.7706,60.91,-0.2512,0.0477,0.2989,833.4568,0.119484,-399.838777,-399.831861,-399.830917,-399.869612,26.66,-1499.738352383,-1508.7299288441,-1517.027480351,-1398.4521246931 -gdb_8127,CC12CC1OC(=N)C2,4.28194,1.72831,1.44815,3.0745,69.2,-0.2455,0.0262,0.2718,899.443,0.142977,-363.874716,-363.86754,-363.866596,-363.90594,27.976,-1658.623631183,-1669.2297883011,-1678.713331818,-1544.466566394 -gdb_8128,CC12CC1OC(=N)O2,4.23499,1.90364,1.54619,4.1985,62.28,-0.2453,0.054,0.2993,834.1775,0.118846,-399.804629,-399.797748,-399.796804,-399.83555,26.442,-1478.3101750511,-1487.323714327,-1495.621265834,-1377.077913135 -gdb_8129,CC12CC1OC(=O)C2,4.30004,1.73035,1.44814,4.3188,64.13,-0.268,0.0103,0.2783,880.7075,0.130873,-383.7774,-383.77042,-383.769476,-383.808412,26.984,-1609.8279038341,-1619.668499972,-1628.559047484,-1502.27537127 -gdb_8130,CC12CC1OC(=O)N2,4.3236,1.81998,1.50651,4.9735,60.84,-0.2506,0.0481,0.2988,843.8218,0.119473,-399.836647,-399.829702,-399.828758,-399.867529,26.704,-1498.4017582131,-1507.375136913,-1515.67268842,-1397.145023446 -gdb_8131,CC12CC1OC(=O)O2,4.26186,1.91049,1.55176,5.1135,57.25,-0.2798,0.0384,0.3182,814.4053,0.107011,-419.713251,-419.706602,-419.705658,-419.743968,25.213,-1433.2405961441,-1441.511164764,-1449.2157202661,-1338.617886525 -gdb_8132,CC12CN1CC(=O)C2,4.10049,1.7295,1.44761,2.1018,67.9,-0.2287,-0.0239,0.2048,896.2578,0.141945,-363.870935,-363.863621,-363.862677,-363.902373,28.259,-1656.251019654,-1666.7705805301,-1676.254124047,-1542.228241791 -gdb_8133,OC12CC1CC(=O)C2,4.08264,1.70289,1.43384,2.4195,64.05,-0.2415,-0.019,0.2225,877.8602,0.130184,-383.75686,-383.749744,-383.748799,-383.788031,27.918,-1596.9388689741,-1606.6941238881,-1615.584043891,-1489.486110341 -gdb_8134,OC12CC1NC(=O)C2,4.36075,1.71894,1.44555,3.4726,61.08,-0.2413,0.0244,0.2657,853.7791,0.119644,-399.823936,-399.817022,-399.816078,-399.854775,27.178,-1490.425491314,-1499.4183227931,-1507.7158743,-1389.1417736601 -gdb_8135,OC12CC1OC(=N)C2,4.40734,1.74797,1.46567,2.9756,61.94,-0.2485,0.0221,0.2705,850.6267,0.119194,-399.795842,-399.78897,-399.788026,-399.82675,26.87,-1472.7962534681,-1481.8154403251,-1490.112991832,-1371.555833935 -gdb_8136,OC12CC1OC(=O)C2,4.42864,1.74972,1.46599,4.3616,56.98,-0.2641,0.0059,0.27,832.0746,0.107045,-419.698333,-419.691651,-419.690706,-419.72905,25.894,-1423.8794168821,-1432.129277705,-1439.833205698,-1329.256707263 -gdb_8137,CC12CC1OC(N)=N2,4.32045,1.80979,1.49282,1.4319,65.54,-0.2166,0.0548,0.2714,869.4555,0.13147,-379.933233,-379.92603,-379.925086,-379.96412,28.326,-1546.739403992,-1556.4394381141,-1565.329985626,-1438.748242637 -gdb_8138,CC1=CC2(C)CC2C1,3.95174,1.61255,1.35066,0.2425,81.41,-0.2145,0.0294,0.2439,1008.7128,0.177271,-311.883322,-311.875361,-311.874417,-311.914963,31.324,-1948.9613778301,-1961.7418536331,-1973.004385165,-1815.573672227 -gdb_8139,CC1=CC2(C)NC2C1,4.1024,1.62563,1.35054,1.4392,77.83,-0.2202,0.0241,0.2443,988.8246,0.165738,-327.924293,-327.916455,-327.91551,-327.955872,30.581,-1826.066877725,-1838.035356882,-1848.7042649,-1699.0176405311 -gdb_8140,CC1=CC2(C)OC2C1,4.21344,1.63489,1.35179,1.95,73.72,-0.2315,0.0113,0.2428,971.3151,0.152871,-347.810504,-347.802719,-347.801775,-347.842095,29.962,-1766.934194619,-1778.0473790091,-1788.123918531,-1646.630051666 -gdb_8141,CC1=CC2(O)CC2C1,4.08304,1.62392,1.36261,1.3185,73.74,-0.219,0.0252,0.2442,960.3969,0.153469,-347.805201,-347.797484,-347.79654,-347.83663,30.278,-1763.606514392,-1774.762369394,-1784.838908916,-1643.2007149811 -gdb_8142,CC1=NC2(C)CC2O1,4.25215,1.77037,1.46619,0.9865,68.99,-0.2358,0.0251,0.2609,907.5263,0.141825,-363.878054,-363.870469,-363.869525,-363.909562,28.805,-1660.718256225,-1671.0677621621,-1680.551305679,-1546.739403992 -gdb_8143,CC12CC1N=C(N)O2,4.19736,1.8592,1.5091,1.7378,65.45,-0.215,0.0552,0.2701,861.9506,0.131497,-379.934591,-379.927382,-379.926438,-379.965498,28.282,-1547.5915612141,-1557.2878302821,-1566.178377794,-1439.6129500391 -gdb_8144,CC1=CC2CC2(C)C1,4.0948,1.5974,1.34458,0.2877,81.12,-0.2139,0.0291,0.2431,1007.174,0.177264,-311.88323,-311.875302,-311.874357,-311.91484,31.262,-1948.9036470021,-1961.704830602,-1972.966734625,-1815.4964886201 -gdb_8145,CC1=CC2CC2(O)C1,4.22318,1.60978,1.35332,1.4421,73.77,-0.215,0.0238,0.2388,958.9196,0.153575,-347.805977,-347.798378,-347.797434,-347.837254,30.12,-1764.093461376,-1775.3233624401,-1785.399901962,-1643.592280597 -gdb_8146,CC1=CC2NC2(C)C1,4.23941,1.6055,1.34934,1.4597,77.58,-0.2185,0.0223,0.2409,987.329,0.165771,-327.924162,-327.916353,-327.915409,-327.95571,30.524,-1825.9846740461,-1837.9713509641,-1848.640886491,-1698.9159840731 -gdb_8147,CC1=CC2OC2(C)C1,4.35773,1.61253,1.35079,1.9818,73.36,-0.2318,0.0093,0.2411,970.1667,0.152876,-347.81022,-347.802442,-347.801497,-347.841811,29.948,-1766.7559820631,-1777.873559016,-1787.949471029,-1646.4518391101 -gdb_8148,CC1=NC2CC2(C)O1,4.14514,1.81586,1.48194,1.4321,68.9,-0.2348,0.0256,0.2604,899.4868,0.141874,-363.879497,-363.871927,-363.870983,-363.910983,28.752,-1661.623751712,-1671.9826702841,-1681.466213801,-1547.631094281 -gdb_8149,CC12CC(O)CC1N2,3.68102,1.75502,1.59455,2.6454,70.67,-0.228,0.068,0.2961,898.8208,0.167082,-365.058859,-365.051309,-365.050364,-365.090058,30.065,-1773.832401056,-1785.9809752961,-1796.649883314,-1646.28868677 -gdb_8150,CC12CC(O)CC1O2,3.78527,1.75091,1.56039,2.6733,67.25,-0.2419,0.0778,0.3197,893.8528,0.153396,-384.939491,-384.93173,-384.930786,-384.971118,29.905,-1711.198845239,-1722.3264623361,-1732.403001858,-1590.661268938 -gdb_8151,CC12CC1CC(O)C2,3.598,1.71414,1.56398,1.3978,74.37,-0.2522,0.0747,0.3269,927.6928,0.17808,-349.011784,-349.00401,-349.003065,-349.04316,31.117,-1892.896586225,-1905.7937787021,-1917.055682725,-1759.0865670651 -gdb_8152,CC12CN1CC(O)C2,3.72941,1.75196,1.5894,1.3598,70.83,-0.2195,0.0711,0.2905,899.1962,0.166264,-365.05008,-365.042415,-365.041471,-365.081408,30.313,-1768.323499545,-1780.39991025,-1791.069445777,-1640.86073392 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-gdb_8165,CC12CC(CC1=O)O2,2.83132,2.67361,1.75545,2.6614,64.13,-0.2295,-0.0164,0.2131,783.1557,0.13036,-383.742999,-383.736056,-383.735112,-383.773909,26.901,-1588.2409667251,-1598.1047806961,-1606.995328208,-1480.6244282431 -gdb_8166,CC12CN(C1)CC2=O,2.89544,2.57265,1.72696,1.9328,67.57,-0.217,-0.0115,0.2055,800.7733,0.143336,-363.849141,-363.842209,-363.841265,-363.880005,27.127,-1642.575088508,-1653.3343578221,-1662.817901339,-1528.192120479 -gdb_8167,NC12CC(C1)OC2=O,2.8677,2.738,1.80097,3.0852,60.16,-0.241,0.0126,0.2537,750.8797,0.120582,-399.810147,-399.803395,-399.802451,-399.841526,25.739,-1481.772769713,-1490.8672576501,-1499.164809157,-1380.827906919 -gdb_8168,OC12CC(C1)CC2=O,2.97746,2.56854,1.76849,2.5779,64.32,-0.2476,-0.0167,0.2309,770.8704,0.131851,-383.753585,-383.747124,-383.74618,-383.783821,26.296,-1594.883776999,-1605.050050308,-1613.94059782,-1486.8442974511 -gdb_8169,OC12CC(C1)NC2=O,3.01869,2.64826,1.80725,3.3535,60.69,-0.2512,0.0132,0.2645,744.3248,0.120644,-399.810811,-399.804439,-399.803495,-399.840879,25.897,-1482.1894356891,-1491.522377046,-1499.819928553,-1380.421908596 -gdb_8170,OC12CC(C1)OC2=N,3.01058,2.69311,1.82197,2.1344,61.88,-0.2638,0.0232,0.2871,742.8111,0.120503,-399.792779,-399.786514,-399.78557,-399.822793,25.542,-1470.8741934011,-1480.274278221,-1488.571829728,-1369.072780822 -gdb_8171,OC12CC(C1)OC2=O,3.00868,2.71804,1.83355,3.096,56.78,-0.2745,0.0041,0.2786,725.6118,0.108434,-419.692536,-419.686385,-419.68544,-419.722526,24.544,-1420.2417472091,-1428.824815311,-1436.5287433041,-1325.1628385471 -gdb_8172,OC12CN(C1)CC2=O,3.08082,2.58493,1.78469,0.9879,60.74,-0.2315,-0.0255,0.206,748.0984,0.120294,-399.777917,-399.771611,-399.770667,-399.808048,25.35,-1461.548154643,-1470.922511594,-1479.220063101,-1359.820160617 -gdb_8173,CC1=CC2CC1(C)C2,2.83692,2.36903,1.63917,0.3836,80.1,-0.2104,0.0262,0.2366,885.5336,0.177419,-311.85156,-311.843903,-311.842959,-311.882829,30.665,-1929.030436972,-1942.0016755111,-1953.264207043,-1795.4092980211 -gdb_8174,CC1=CC2CC1(C)O2,2.93986,2.42105,1.67419,1.8515,72.31,-0.2218,0.0124,0.2342,844.8245,0.153163,-347.771659,-347.764165,-347.763221,-347.802865,29.417,-1742.5586075141,-1753.8543970231,-1763.930936545,-1622.0128735961 -gdb_8175,CC1=CC2CC1(O)C2,2.9371,2.39714,1.67755,1.3114,72.77,-0.2167,0.0211,0.2378,838.0583,0.153844,-347.778183,-347.770741,-347.769797,-347.809322,29.53,-1746.6524762301,-1757.9808962071,-1768.057435729,-1626.0646992091 -gdb_8176,CC12CC(C1)CC2O,2.66006,2.49861,1.70986,1.2304,74.31,-0.2577,0.0793,0.337,856.7096,0.178461,-349.001871,-348.994377,-348.993433,-349.032915,30.394,-1886.676089508,-1899.7489845051,-1911.011516037,-1752.6577373601 -gdb_8177,CC12CC(CC1O)O2,2.69418,2.58298,1.75713,1.6836,66.83,-0.2402,0.0719,0.3122,815.5816,0.154063,-384.925167,-384.917766,-384.916822,-384.956251,29.256,-1702.2104063231,-1713.56392666,-1723.640466182,-1581.3320926351 -gdb_8178,CC1CC2CC1(C)C2,2.5963,2.41756,1.65347,0.0976,81.22,-0.2822,0.0842,0.3664,910.7184,0.202038,-313.075299,-313.067609,-313.066665,-313.106459,31.573,-2069.086053209,-2083.8136894391,-2096.262212981,-1922.025554005 -gdb_8179,CC1CC2CC1(C)O2,2.66949,2.46617,1.69669,1.5814,73.69,-0.2376,0.0846,0.3223,869.4833,0.177662,-348.999745,-348.992122,-348.991178,-349.031002,30.44,-1885.3420053741,-1898.3339517101,-1909.596483242,-1751.4573126431 -gdb_8180,CC1CC2CC1(O)C2,2.70728,2.43477,1.69535,1.2681,73.85,-0.2535,0.0757,0.3292,861.2897,0.178735,-349.002872,-348.995508,-348.994564,-349.033744,30.287,-1887.3042260171,-1900.458697184,-1911.721228716,-1753.1779423211 -gdb_8181,CC1CN2CC1(O)C2,2.78231,2.45866,1.70962,0.9172,70.01,-0.2243,0.0651,0.2894,838.1416,0.16718,-365.029229,-365.021999,-365.021054,-365.060035,29.385,-1755.239309386,-1767.588686506,-1778.257594524,-1627.4489840631 -gdb_8182,CC1OC2CC1(C)C2,2.63548,2.5382,1.71004,1.6183,74.21,-0.2337,0.0842,0.318,863.1357,0.177741,-348.996208,-348.988701,-348.987756,-349.027273,30.296,-1883.1225060411,-1896.187243421,-1907.449147444,-1749.117331582 -gdb_8183,CC1OC2CC1(O)C2,2.72185,2.56241,1.7482,1.2472,66.94,-0.2396,0.063,0.3026,815.9125,0.154067,-384.920762,-384.913473,-384.912529,-384.951691,29.174,-1699.4462291781,-1710.870030523,-1720.946570045,-1578.470651595 -gdb_8184,OC1CC2CC1(O)C2,2.77829,2.51288,1.75081,2.2124,66.82,-0.2481,0.0678,0.3159,807.829,0.155247,-384.929959,-384.922888,-384.921944,-384.960619,28.962,-1705.2174294511,-1716.7780277581,-1726.85456728,-1584.073051947 -gdb_8185,OC1CN2CC1(O)C2,2.82999,2.55652,1.76537,2.1784,62.92,-0.2287,0.0573,0.2861,784.8612,0.143843,-400.956396,-400.949518,-400.948574,-400.986907,27.946,-1573.20271354,-1583.995240831,-1593.478784348,-1458.342211162 -gdb_8186,CC1(C)C2CCC12C,2.56707,2.14407,1.5743,0.2159,82.46,-0.2378,0.0877,0.3255,961.0775,0.199357,-313.053683,-313.04488,-313.043936,-313.085933,34.458,-2055.521818665,-2069.551037378,-2081.99956092,-1909.1453042711 -gdb_8187,CC1(C)C2CCC12O,2.66566,2.17369,1.60991,1.3113,75.15,-0.2268,0.075,0.3017,911.1867,0.17592,-348.979411,-348.970972,-348.970027,-349.011269,33.178,-1872.5822373681,-1885.0621363601,-1896.324040383,-1739.0746775461 -gdb_8188,CC1(C)C2COC12C,2.69688,2.17039,1.62963,1.5557,75.3,-0.2247,0.0843,0.309,912.0752,0.175524,-348.974807,-348.966287,-348.965343,-349.006846,32.825,-1869.693185932,-1882.1222566951,-1893.384788227,-1736.2992052391 -gdb_8189,CC1(C)C2OCC12C,2.60479,2.21849,1.5899,1.7953,75.04,-0.2253,0.078,0.3033,919.0849,0.17551,-348.969812,-348.961227,-348.960283,-349.002028,32.792,-1866.558778477,-1878.9470611551,-1890.209592687,-1733.275866877 -gdb_8190,CC1(C)C2OCC12O,2.70483,2.24465,1.62636,1.2204,67.84,-0.2228,0.0609,0.2836,869.586,0.151828,-384.893086,-384.884856,-384.883912,-384.924871,31.618,-1682.079290094,-1692.9126054701,-1702.989144992,-1561.640860215 -gdb_8191,CC1(O)C2CCC12C,2.62429,2.19462,1.60309,1.1715,75.33,-0.2355,0.0748,0.3103,913.665,0.175742,-348.980097,-348.971577,-348.970632,-349.012048,33.315,-1873.012708542,-1885.441779305,-1896.703683328,-1739.563507057 -gdb_8192,CC1(O)C2CCC12O,2.73761,2.2239,1.63593,2.2182,67.83,-0.2167,0.0631,0.2799,864.2109,0.152339,-384.906869,-384.898786,-384.897842,-384.938398,31.837,-1690.728246641,-1701.65380584,-1711.730345362,-1570.129174458 -gdb_8193,CC1(O)C2COC12C,2.74545,2.22772,1.65831,2.1411,68.23,-0.2274,0.0705,0.2979,865.3664,0.151558,-384.899684,-384.891351,-384.890407,-384.931572,31.847,-1686.219594476,-1696.988276425,-1707.064815947,-1565.845798024 -gdb_8194,CC1(O)C2OCC12C,2.66332,2.27506,1.61651,0.7674,67.91,-0.2211,0.0682,0.2893,872.0833,0.151672,-384.894921,-384.886597,-384.885653,-384.926839,31.748,-1683.2307691091,-1694.005098639,-1704.081638161,-1562.875797927 -gdb_8195,CC1(O)C2OCC12O,2.77512,2.30247,1.6499,2.0083,60.47,-0.2196,0.0523,0.2719,823.2167,0.128249,-420.818264,-420.810382,-420.809438,-420.849703,30.347,-1498.7945788471,-1508.068534358,-1516.95908187,-1391.253968954 -gdb_8196,CC12CC1(C)C=CC2,2.66394,2.4139,1.63394,0.2216,79.83,-0.2208,0.0256,0.2464,892.0496,0.177113,-311.879573,-311.871661,-311.870717,-311.910983,31.471,-1946.608846589,-1959.4200703331,-1970.682601865,-1813.076186407 -gdb_8197,CC12CC1(C)N=CO2,2.69848,2.6488,1.73675,1.6802,67.76,-0.2399,0.02,0.2599,816.0921,0.141964,-363.873151,-363.865667,-363.864723,-363.904341,28.801,-1657.6415795981,-1668.054463944,-1677.538007461,-1543.4631795031 -gdb_8198,CC12CC1(O)C=CC2,2.77402,2.43435,1.67573,1.2434,72.42,-0.2246,0.0211,0.2458,842.7106,0.153436,-347.802579,-347.794924,-347.793979,-347.83376,30.337,-1761.961185794,-1773.155946354,-1783.231858367,-1641.399764151 -gdb_8199,CC12CC1(O)CC=C2,2.77411,2.43573,1.67789,1.2597,72.71,-0.2239,0.022,0.246,842.6459,0.15342,-347.80325,-347.795581,-347.794636,-347.834454,30.361,-1762.382244333,-1773.5682197671,-1783.64413178,-1641.835255397 -gdb_8200,CC12CC=CC1(C)N2,2.72361,2.46639,1.62893,1.6539,76.25,-0.2211,0.0206,0.2417,872.9502,0.16563,-327.921832,-327.914059,-327.913115,-327.95314,30.728,-1824.522578076,-1836.5318453181,-1847.201380845,-1697.3032859431 -gdb_8201,CC12CC=CC1(C)O2,2.76857,2.51262,1.62252,1.7764,72.23,-0.2391,0.0084,0.2474,857.9517,0.152628,-347.81007,-347.802287,-347.801343,-347.84149,30.251,-1766.661855713,-1777.776295121,-1787.852834643,-1646.2504087211 -gdb_8202,OC12CC1(O)C=CC2,2.91453,2.45253,1.74015,1.9832,64.94,-0.2295,0.014,0.2435,789.3964,0.129879,-383.725155,-383.717878,-383.716934,-383.755941,29.022,-1577.043696129,-1586.697922094,-1595.588469606,-1469.3493465311 -gdb_8203,CC12CC1(C)CCC2,2.59475,2.26476,1.55861,0.1388,81.66,-0.2464,0.0848,0.3312,947.1678,0.201268,-313.089395,-313.081193,-313.080249,-313.121054,32.866,-2077.9314200731,-2092.337771695,-2104.786295237,-1931.1840478601 -gdb_8204,CC12CC1(C)COC2,2.6646,2.32483,1.60361,1.6522,74.64,-0.2462,0.083,0.3292,897.9451,0.177345,-349.009195,-349.001193,-349.000248,-349.040791,31.201,-1891.271965424,-1904.0260858491,-1915.287989872,-1757.5999982441 -gdb_8205,CC12CC1(C)OCC2,2.63045,2.38098,1.62315,1.3176,74.46,-0.2208,0.0845,0.3054,895.8697,0.176994,-349.008053,-348.999996,-348.999052,-349.039714,31.511,-1890.5553501461,-1903.2749575761,-1914.537489108,-1756.9241710511 -gdb_8206,CC12CC1(C)OCO2,2.62625,2.54023,1.68995,1.1552,67.32,-0.2227,0.0858,0.3085,846.5986,0.152794,-384.929433,-384.921599,-384.920654,-384.960952,30.073,-1704.8873597171,-1715.9691686571,-1726.04508067,-1584.2820124441 -gdb_8207,CC12CC1(O)CCC2,2.70307,2.28187,1.59914,1.2031,74.41,-0.2476,0.0801,0.3277,896.5637,0.177717,-349.013657,-349.005739,-349.004795,-349.045059,31.692,-1894.0719105821,-1906.8787417631,-1918.141273295,-1760.278206656 -gdb_8208,CC12CC1(O)CCO2,2.71938,2.41114,1.66298,2.1437,67.34,-0.2226,0.0748,0.2974,846.523,0.153356,-384.930845,-384.923088,-384.922144,-384.962224,30.352,-1705.773402425,-1716.9035295581,-1726.98006908,-1585.080203892 -gdb_8209,CC12CC1(O)COC2,2.77616,2.3391,1.64418,1.4744,67.43,-0.2502,0.07,0.3202,848.4909,0.153718,-384.931538,-384.923797,-384.922853,-384.962916,30.06,-1706.208266162,-1717.348433439,-1727.424972961,-1585.5144401201 -gdb_8210,CC12CCCC1(C)O2,2.69402,2.36638,1.55676,1.7564,74.37,-0.2459,0.0874,0.3333,910.1,0.176735,-349.024781,-349.01662,-349.015676,-349.056604,31.699,-1901.0523206981,-1913.7066671921,-1924.969198724,-1767.5227980611 -gdb_8211,CC12COCC1(C)N2,2.7156,2.37248,1.59456,3.0855,71.44,-0.2302,0.0711,0.3013,880.7949,0.165652,-365.051274,-365.043277,-365.042332,-365.083017,30.559,-1769.072745291,-1780.940823008,-1791.609731026,-1641.870395901 -gdb_8212,CC12COCC1(C)O2,2.75715,2.41757,1.58942,2.5495,67.52,-0.2486,0.0812,0.3298,865.7479,0.152621,-384.939056,-384.931046,-384.930102,-384.970927,30.059,-1710.9258788241,-1721.89724618,-1731.973785702,-1590.541414719 -gdb_8213,OC12CC1(O)CCC2,2.8321,2.30018,1.65318,2.2767,66.8,-0.2315,0.0654,0.297,843.1153,0.154112,-384.937,-384.929434,-384.92849,-384.968063,30.41,-1709.6357203201,-1720.885701672,-1730.962241194,-1588.744228943 -gdb_8214,OC12CC1(O)COC2,2.92011,2.35222,1.70312,2.461,59.97,-0.2444,0.0531,0.2975,795.2071,0.130166,-420.852637,-420.845284,-420.84434,-420.883605,28.746,-1520.3639457041,-1529.969853476,-1538.860400988,-1412.527779072 -gdb_8215,CC(=N)OC1CCC1,5.11297,1.17936,1.05041,1.1815,73.37,-0.254,0.0345,0.2885,1178.0327,0.165326,-365.068455,-365.059972,-365.059028,-365.102039,30.817,-1779.85397742,-1791.417085763,-1802.08662129,-1653.806872099 -gdb_8216,CC(=N)OC1COC1,5.19154,1.21498,1.07934,2.8654,65.67,-0.2463,0.0237,0.2699,1110.0009,0.1414,-400.984655,-400.976294,-400.97535,-401.018568,29.02,-1590.935490371,-1600.797421815,-1610.280965332,-1478.209773611 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-gdb_8389,CC1OC11CN(C)C1,5.01832,1.25662,1.15791,2.368,73.14,-0.2133,0.0842,0.2975,1110.5445,0.163754,-365.01806,-365.009635,-365.008691,-365.050797,31.155,-1748.230661365,-1759.83016523,-1770.499700757,-1621.652055921 -gdb_8390,CN1CC11CC(O)C1,4.74613,1.2578,1.16297,1.2245,72.38,-0.2271,0.0753,0.3024,1087.3311,0.164514,-365.015489,-365.00725,-365.006306,-365.047912,31.464,-1746.617335726,-1758.333556265,-1769.003091792,-1619.841692456 -gdb_8391,OC1CC11CC(O)C1,4.63984,1.22511,1.12886,0.2651,68.24,-0.2341,0.0709,0.305,1082.9297,0.152216,-384.900287,-384.891808,-384.890864,-384.933469,31.506,-1686.597982403,-1697.2750480381,-1707.35158756,-1567.036182597 -gdb_8392,CC(=O)C12CC(C1)C2,3.87076,1.66987,1.44818,2.737,72.66,-0.2368,-0.0155,0.2213,928.9452,0.153563,-347.776311,-347.768596,-347.767651,-347.80969,28.634,-1745.4777793821,-1756.634889402,-1766.710801415,-1626.295622521 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-gdb_8397,NC(=O)C12CN(C1)C2,4.18994,1.66157,1.44965,3.4014,64.98,-0.2239,0.0174,0.2413,884.6829,0.131594,-379.869353,-379.8618,-379.860856,-379.903593,27.55,-1506.654129072,-1516.134535044,-1525.025082556,-1400.767005394 -gdb_8398,[O-]C(=O)C12CC(C1)[NH2+]2,4.0613,1.76099,1.52975,10.2244,62.82,-0.1945,0.0211,0.2156,840.9219,0.12019,-399.729422,-399.722518,-399.721574,-399.761419,25.651,-1431.1171056881,-1440.116212257,-1448.413763764,-1330.560043456 -gdb_8399,CC(C)C12CC(C1)C2,3.51676,1.63136,1.4158,0.2005,82.05,-0.2819,0.0836,0.3655,1010.4736,0.200742,-313.03252,-313.02429,-313.023346,-313.065012,32.285,-2042.241845698,-2056.6306270681,-2069.07915061,-1896.0171884821 -gdb_8400,CC(C)C12CC(C1)O2,3.59141,1.72959,1.47955,1.7024,74.84,-0.2311,0.0847,0.3158,952.1084,0.176203,-348.94791,-348.939823,-348.938878,-348.980186,31.311,-1852.815076359,-1865.5158585191,-1876.777762542,-1719.5698152991 -gdb_8401,CC(C)C12CN(C1)C2,3.63414,1.61401,1.40254,2.0136,77.98,-0.2227,0.0705,0.2933,996.8438,0.18907,-329.055911,-329.047734,-329.04679,-329.088509,31.501,-1908.315737373,-1921.8485964671,-1933.704124004,-1768.5349700781 -gdb_8402,CC(O)C12CC(C1)C2,3.63238,1.6367,1.43317,1.4024,74.94,-0.2568,0.0725,0.3293,965.1435,0.177293,-348.957227,-348.949251,-348.948307,-348.989481,31.075,-1858.661577712,-1871.432013371,-1882.694544903,-1725.402511454 -gdb_8403,CC(O)C12CC(C1)O2,3.71945,1.75882,1.51599,2.0526,67.71,-0.2431,0.0776,0.3207,900.1436,0.15285,-384.873568,-384.865822,-384.864878,-384.905498,29.926,-1669.831569432,-1680.968599164,-1691.045138686,-1549.484128358 -gdb_8404,CC(O)C12CN(C1)C2,3.758,1.61554,1.41679,1.6741,70.95,-0.224,0.0601,0.2841,952.7591,0.165609,-364.979701,-364.97177,-364.970825,-365.012081,30.31,-1724.160043634,-1736.069536945,-1746.738444963,-1597.357417477 -gdb_8405,CC1(CC12CCC2)C,3.44416,1.57992,1.36733,0.0893,82.64,-0.2458,0.0862,0.332,1040.7934,0.199493,-313.056286,-313.047451,-313.046507,-313.08921,33.936,-2057.155224592,-2071.1643630171,-2083.612886559,-1911.201651264 -gdb_8406,CC1(C)CC11CCO1,3.42516,1.67495,1.46289,1.5606,75.56,-0.2195,0.0851,0.3047,974.322,0.175582,-348.978829,-348.970197,-348.969253,-349.011651,32.375,-1872.2170271301,-1884.5758168851,-1895.838348417,-1739.314385984 -gdb_8407,CC1(CC12COC2)C,3.44456,1.59573,1.40623,1.9751,75.1,-0.2387,0.0668,0.3054,991.0891,0.175901,-348.973744,-348.965223,-348.964279,-349.006341,32.049,-1869.0261438651,-1881.454587119,-1892.717118651,-1735.9823131941 -gdb_8408,CC1(C2(N1)COC2)C,3.59484,1.60171,1.39259,2.1521,71.67,-0.2387,0.0596,0.2983,975.3848,0.164326,-365.020132,-365.011725,-365.010781,-365.052646,31.373,-1749.530860013,-1761.1416590401,-1771.811194567,-1622.812320062 -gdb_8409,CC1(C2(O1)CCC2)C,3.50072,1.63412,1.41041,1.7375,75.31,-0.251,0.0766,0.3276,994.0615,0.175158,-348.992109,-348.983487,-348.982543,-349.024801,32.657,-1880.5503466501,-1892.9154114951,-1904.177943027,-1747.5661293341 -gdb_8410,CC1(C2(O1)COC2)C,3.72285,1.60835,1.38209,2.1237,67.92,-0.2509,0.0651,0.316,962.7004,0.151328,-384.907435,-384.899036,-384.898092,-384.940019,30.865,-1691.0834167351,-1701.81068309,-1711.887222612,-1571.146366547 -gdb_8411,CC1(O)CC11CCC1,3.32727,1.65268,1.48015,1.2169,75.66,-0.2417,0.0742,0.316,971.1997,0.175779,-348.981307,-348.972772,-348.971828,-349.013908,32.836,-1873.7719944321,-1886.19165256,-1897.454184092,-1740.730673797 -gdb_8412,CC1(O)CC11CCO1,3.56242,1.6801,1.48266,2.3686,68.69,-0.2209,0.0698,0.2907,932.1664,0.15166,-384.89884,-384.890473,-384.889529,-384.931393,31.317,-1685.6899768801,-1696.437323523,-1706.513863045,-1565.733473913 -gdb_8413,CC1(O)CC11COC1,3.54989,1.61825,1.44159,3.0717,68.2,-0.2387,0.0644,0.3031,942.0588,0.152133,-384.898306,-384.890043,-384.889098,-384.930682,30.957,-1685.354887074,-1696.167494653,-1706.243406666,-1565.287315014 -gdb_8414,CC1(C)CC2C(O)C12,3.34475,1.83908,1.54319,1.4775,74.56,-0.245,0.0748,0.3199,923.3104,0.17634,-348.976555,-348.968317,-348.967373,-349.008261,32.629,-1870.7900716641,-1883.3960999651,-1894.658631497,-1737.1871304741 -gdb_8415,CC1(C)OC2C(O)C12,3.57579,1.90847,1.60318,1.7557,66.96,-0.2331,0.0685,0.3015,868.4212,0.152242,-384.899584,-384.891694,-384.89075,-384.931055,30.983,-1686.1568435761,-1697.203512012,-1707.2800515341,-1565.521375871 -gdb_8416,CC1(O)CC2C(O)C12,3.41988,1.85861,1.56339,0.8725,67.43,-0.24,0.0678,0.3078,877.3402,0.152609,-384.903771,-384.895805,-384.89486,-384.935277,31.494,-1688.7842237591,-1699.783201511,-1709.859113524,-1568.170718869 -gdb_8417,CC1C2CC(C)(C)C12,3.2915,1.75264,1.47994,0.1781,81.86,-0.2464,0.0839,0.3303,988.4199,0.199723,-313.048861,-313.040261,-313.039317,-313.080969,34.02,-2052.495970267,-2066.652573307,-2079.101096849,-1906.030349595 -gdb_8418,CC1C2CC(C)(O)C12,3.3918,1.82359,1.5398,1.417,74.9,-0.2473,0.0734,0.3208,930.9359,0.176167,-348.980754,-348.972444,-348.9715,-349.012593,32.8,-1873.424981955,-1885.9858296081,-1897.24836114,-1739.905499462 -gdb_8419,CC1C2N1CC2(C)C,3.40021,1.77584,1.49464,1.6442,78.12,-0.2218,0.0751,0.2969,964.1598,0.188186,-329.086508,-329.078027,-329.077083,-329.118567,33.144,-1927.515630246,-1940.8577266041,-1952.713254141,-1787.3966356 -gdb_8420,CC1C2N1CC2(C)O,3.49871,1.85362,1.55792,1.8071,71.22,-0.2272,0.0633,0.2905,905.3061,0.164474,-365.01817,-365.009955,-365.009011,-365.049964,31.977,-1748.299687355,-1760.03096811,-1770.700503637,-1621.129340924 -gdb_8421,CC1C2OC(C)(C)C12,3.50728,1.82274,1.53572,1.5005,74.74,-0.2303,0.087,0.3173,934.062,0.175435,-348.973387,-348.964993,-348.964049,-349.005372,32.654,-1868.802123152,-1881.310260049,-1892.572791581,-1735.3742569731 -gdb_8422,CN1C2CC(C)(C)C12,3.3668,1.8132,1.53153,1.0329,78.54,-0.2248,0.0806,0.3054,949.3635,0.187743,-329.081777,-329.073292,-329.072348,-329.113803,33.184,-1924.546885167,-1937.886471489,-1949.741999026,-1784.407182724 -gdb_8423,CN1C2CC(C)(O)C12,3.48312,1.87953,1.59093,2.2889,71.57,-0.2246,0.0694,0.294,893.8929,0.164146,-365.01303,-365.004808,-365.003863,-365.04484,31.996,-1745.074291095,-1756.8011792871,-1767.470087305,-1617.913984808 -gdb_8424,CC1(C)CC2CC2C1,3.48688,1.65216,1.63951,0.1822,80.51,-0.261,0.0837,0.3446,957.2297,0.201462,-313.078918,-313.070899,-313.069955,-313.110531,32.468,-2071.35700828,-2085.8781940491,-2098.326717591,-1924.580770653 -gdb_8425,CC1(C)CC2CC2O1,3.72008,1.70826,1.68751,1.3672,73.85,-0.2309,0.0823,0.3132,909.4975,0.176786,-349.00513,-348.997275,-348.99633,-349.036792,31.24,-1888.7211413391,-1901.5675055871,-1912.82940961,-1755.0905897531 -gdb_8426,CC1(C)CC2CN2C1,3.56584,1.68687,1.66296,1.5412,76.91,-0.2224,0.0809,0.3032,929.5746,0.189828,-329.115259,-329.107379,-329.106435,-329.146813,31.52,-1945.557141505,-1959.2763707721,-1971.131898309,-1805.1212548141 -gdb_8427,CC1(C)CC2OC2C1,3.5614,1.73016,1.71953,1.7746,73.42,-0.255,0.0857,0.3407,897.5102,0.177412,-349.010187,-349.002522,-349.001578,-349.041401,30.783,-1891.894454352,-1904.8600453101,-1916.122576842,-1757.9827787341 -gdb_8428,CC1(C)OC2CC2O1,3.86925,1.82438,1.78274,0.924,66.97,-0.2401,0.0886,0.3287,849.0293,0.152301,-384.931314,-384.923657,-384.922713,-384.962749,29.951,-1706.067704146,-1717.260582179,-1727.337121701,-1585.409646117 -gdb_8429,CC1(O)CC2CC2C1,3.5844,1.67141,1.661,1.1932,73.44,-0.2555,0.0769,0.3324,910.6771,0.17775,-349.007726,-348.999977,-348.999032,-349.039086,31.364,-1890.350154703,-1903.263034905,-1914.524938928,-1756.530095399 -gdb_8430,CC1(O)CC2CN2C1,3.67456,1.70538,1.68231,1.9469,69.88,-0.2239,0.07,0.2938,884.031,0.165974,-365.043399,-365.035737,-365.034793,-365.074777,30.486,-1764.1311119161,-1776.209405148,-1786.878940675,-1636.699721741 -gdb_8431,CC1(O)CC2NC2C1,3.62402,1.72869,1.71644,1.3644,70.33,-0.2367,0.0797,0.3164,874.5749,0.166645,-365.053298,-365.045811,-365.044867,-365.084329,30.392,-1770.342823507,-1782.530930814,-1793.200466341,-1642.693687709 -gdb_8432,CC1(O)CC2OC2C1,3.65059,1.7525,1.74192,1.1484,66.36,-0.2577,0.0758,0.3335,851.3208,0.153742,-384.938555,-384.931137,-384.930193,-384.9696,29.662,-1710.6114968151,-1721.954349499,-1732.030889021,-1589.708710276 -gdb_8433,CC1(C)CC2CC12O,2.69539,2.05653,1.76562,1.1319,74.35,-0.2442,0.0744,0.3186,891.569,0.175582,-348.980505,-348.972046,-348.971101,-349.012374,33.352,-1873.268732214,-1885.736081026,-1896.997985049,-1739.7680749911 -gdb_8434,CC1(C)OC2CC12O,2.79748,2.12178,1.79701,2.1383,67.32,-0.2268,0.0695,0.2963,848.7278,0.151237,-384.901189,-384.892936,-384.891992,-384.93292,32.059,-1687.163995521,-1697.98287819,-1708.059417712,-1566.691680156 -gdb_8435,CC1(O)CC2CC12O,2.76603,2.13502,1.80403,2.1995,67.45,-0.2237,0.0641,0.2878,842.7785,0.152156,-384.911301,-384.903196,-384.902252,-384.942893,31.937,-1693.509366529,-1704.42112053,-1714.497660052,-1572.949827413 -gdb_8436,CC12CC1CC2(C)C,2.61968,2.03284,1.72816,0.2841,81.59,-0.2419,0.0841,0.326,937.8001,0.199433,-313.056042,-313.047415,-313.046471,-313.088012,34.367,-2057.002112396,-2071.1417726931,-2083.590296235,-1910.449895482 -gdb_8437,CC12CC1CC2(C)O,2.68511,2.09144,1.75687,1.0503,74.78,-0.2378,0.0749,0.3127,892.3058,0.175565,-348.984822,-348.976335,-348.975391,-349.016745,33.37,-1875.9776885671,-1888.4274671271,-1899.689998659,-1742.5109168301 -gdb_8438,CC12CC1OC2(C)C,2.72068,2.09522,1.76342,1.7235,74.38,-0.2259,0.0829,0.3088,894.2154,0.174943,-348.978764,-348.970249,-348.969305,-349.010748,33.179,-1872.176239045,-1884.6084473531,-1895.870978885,-1738.747745357 -gdb_8439,CC12CN1CC2(C)C,2.70496,2.04756,1.74422,1.668,77.71,-0.2245,0.0782,0.3027,914.7076,0.187739,-329.095419,-329.086863,-329.085919,-329.127436,33.538,-1933.107362945,-1946.402396128,-1958.257923665,-1792.962012921 -gdb_8440,CC12CN1CC2(C)O,2.77523,2.1084,1.77199,2.442,70.98,-0.2238,0.0672,0.2911,869.2935,0.163824,-365.023075,-365.014669,-365.013724,-365.054993,32.567,-1751.377619,-1762.9890455361,-1773.657953554,-1624.285083685 -gdb_8441,CC12NC1CC2(C)C,2.65641,2.05445,1.75396,1.68,78.38,-0.2194,0.0799,0.2993,914.8985,0.187941,-329.098161,-329.089645,-329.088701,-329.130067,33.654,-1934.827992623,-1948.1481261661,-1960.003653703,-1794.6129891 -gdb_8442,CC12NC1CC2(C)O,2.71644,2.11598,1.78376,0.645,71.48,-0.2218,0.0774,0.2993,869.328,0.164105,-365.026511,-365.01813,-365.017186,-365.058361,32.679,-1753.5337399241,-1765.160854185,-1775.830389712,-1626.398533997 -gdb_8443,CC12OC1CC2(C)C,2.68317,2.06821,1.7677,1.8054,74.34,-0.2424,0.083,0.3255,897.0851,0.174946,-348.984841,-348.976321,-348.975376,-349.016843,33.107,-1875.9896112381,-1888.418682001,-1899.680586024,-1742.572412712 -gdb_8444,CC12OC1CC2(C)O,2.74151,2.12972,1.7971,1.6744,67.51,-0.2461,0.0717,0.3178,851.8638,0.151133,-384.912235,-384.903873,-384.902929,-384.944162,32.087,-1694.0954599351,-1704.845944123,-1714.922483645,-1573.746136334 -gdb_8445,CC12CC(C1)C(=N)O2,4.03063,1.94113,1.65569,3.2636,69.85,-0.2524,0.0341,0.2865,834.5278,0.143726,-363.867087,-363.860373,-363.859428,-363.897544,27.101,-1653.8363650221,-1664.7324312981,-1674.215347306,-1539.1980008301 -gdb_8446,CC12CC(C1)C(=O)C2,4.13178,1.77327,1.55827,3.1833,71.75,-0.2318,-0.0032,0.2286,876.2447,0.154909,-347.823449,-347.816499,-347.815555,-347.854176,27.992,-1775.057298624,-1786.6944530291,-1796.770992551,-1654.2109878951 -gdb_8447,CC12CC(C1)C(=O)N2,4.07859,1.87077,1.61497,3.9444,68.35,-0.2367,0.0232,0.2598,842.5786,0.143737,-363.882703,-363.875888,-363.874943,-363.913207,27.508,-1663.6355455661,-1674.4682334331,-1683.951149441,-1549.0266742971 -gdb_8448,CC12CC(C1)C(=O)O2,4.05357,1.9466,1.66427,4.4569,64.52,-0.2605,0.0159,0.2765,815.1509,0.131602,-383.768635,-383.762068,-383.761124,-383.799026,26.12,-1604.3277874491,-1614.4275448041,-1623.318092316,-1496.3855717961 -gdb_8449,CC12CC(O1)C(=O)C2,4.36688,1.81165,1.60192,3.1718,64.41,-0.231,-0.0172,0.2138,833.0872,0.130371,-383.741857,-383.735017,-383.734073,-383.772575,26.88,-1587.524351447,-1597.4527988451,-1606.3433463571,-1479.7873312371 -gdb_8450,OC12CC(C1)C(=O)C2,4.21607,1.80103,1.58252,2.3419,64.4,-0.2389,-0.0091,0.2298,825.7191,0.131315,-383.74875,-383.742079,-383.741135,-383.779238,26.842,-1591.849770984,-1601.884267403,-1610.774814915,-1483.968423704 -gdb_8451,CC1=CC2(C)CC1C2,4.09853,1.68105,1.48291,0.1885,80.89,-0.2108,0.0257,0.2365,957.7274,0.17741,-311.852095,-311.844439,-311.843495,-311.883372,30.674,-1929.3661542871,-1942.3380203351,-1953.600551867,-1795.7500354081 -gdb_8452,CC1=CC2(C)CC1O2,4.35716,1.70893,1.51748,1.7573,73.05,-0.2219,0.0124,0.2342,915.039,0.153048,-347.772057,-347.764515,-347.763571,-347.803351,29.489,-1742.8083560961,-1754.0740251731,-1764.150564695,-1622.3178429701 -gdb_8453,CC1=CC2(O)CC1C2,4.19498,1.7018,1.50424,1.5149,73.16,-0.217,0.0199,0.2369,906.4066,0.153829,-347.777803,-347.770426,-347.769482,-347.808836,29.531,-1746.41402281,-1757.783230872,-1767.859770394,-1625.759729835 -gdb_8454,CC12CC(C1)C(O)C2,3.81369,1.73706,1.56845,1.3408,74.5,-0.256,0.0831,0.3391,912.6234,0.178438,-349.001471,-348.994,-348.993056,-349.03253,30.381,-1886.425085908,-1899.5124136121,-1910.774945144,-1752.4161463951 -gdb_8455,CC12CC(O1)C(O)C2,3.89077,1.82412,1.6639,2.2269,66.91,-0.2419,0.0826,0.3246,855.4821,0.154593,-384.928271,-384.921172,-384.920228,-384.959089,28.705,-1704.1581942591,-1715.7012223141,-1725.777761836,-1583.1129631771 -gdb_8456,CC1CC2(C)CC1C2,3.7543,1.69454,1.52618,0.0764,81.66,-0.2855,0.0877,0.3732,970.2513,0.202022,-313.075988,-313.068278,-313.067333,-313.10722,31.573,-2069.51840691,-2084.2334929601,-2096.681388993,-1922.503088354 -gdb_8457,CC1CC2(C)CC1O2,3.86311,1.77079,1.60724,1.5867,74.31,-0.2398,0.0897,0.3295,914.9159,0.177695,-349.001683,-348.994126,-348.993182,-349.032866,30.35,-1886.5581178161,-1899.5914797461,-1910.854011278,-1752.6269894191 -gdb_8458,CC1CC2(O)CC1C2,3.83946,1.71793,1.54654,1.3363,74.07,-0.2503,0.0785,0.3289,918.9575,0.178531,-349.001986,-348.994553,-348.993609,-349.032979,30.405,-1886.748253043,-1899.8594260891,-1911.121957621,-1752.6978979361 -gdb_8459,CC1CC2(O)CN1C2,3.94353,1.77184,1.58523,0.6886,70.47,-0.2257,0.0683,0.294,887.0205,0.167128,-365.030785,-365.0236,-365.022656,-365.061545,29.412,-1756.21571339,-1768.593328415,-1779.262863942,-1628.3965226531 -gdb_8460,CC1OC2(C)CC1C2,3.69168,1.85673,1.62428,1.3411,74.88,-0.2325,0.093,0.3255,905.0254,0.177633,-349.000218,-348.992704,-348.991759,-349.031312,30.358,-1885.6388171311,-1898.699161948,-1909.961065971,-1751.651840433 -gdb_8461,OC1CC2(O)CC1C2,3.9101,1.75872,1.58827,1.7064,67,-0.2479,0.0743,0.3222,862.2058,0.154884,-384.927366,-384.920161,-384.919217,-384.958205,29.236,-1703.5902986141,-1715.066810715,-1725.143350237,-1582.5582452211 -gdb_8462,CC12CC(=O)C1(C)N2,3.0197,2.01381,1.50503,3.9097,69.85,-0.2295,-0.0106,0.2189,894.4914,0.140635,-363.848659,-363.840552,-363.839608,-363.880798,30.261,-1642.2726291701,-1652.2945754091,-1661.778118926,-1528.6897351161 -gdb_8463,CC12CC(=O)C1(C)O2,3.09659,2.03064,1.49145,3.1338,65.94,-0.2372,-0.0215,0.2156,881.5831,0.127626,-383.734138,-383.726026,-383.725082,-383.766391,29.742,-1582.680609476,-1591.810865426,-1600.701412938,-1475.906815581 -gdb_8464,CC12CC1(C)C(=N)O2,2.90921,2.10614,1.56964,2.9374,70.53,-0.2528,0.0258,0.2786,883.4288,0.140944,-363.850707,-363.842697,-363.841753,-363.882658,30.076,-1643.5577676021,-1653.6405822141,-1663.124125731,-1529.8569018561 -gdb_8465,CC12CC1(C)C(=O)C2,2.93002,1.99413,1.51731,3.3756,73.38,-0.2343,-0.0017,0.2326,911.5078,0.152285,-347.812167,-347.803912,-347.802968,-347.844487,30.905,-1767.977742086,-1778.7959972461,-1788.872536768,-1648.1310531941 -gdb_8466,CC12CC1(C)C(=O)N2,2.99441,2.0294,1.54142,3.786,69.36,-0.2377,0.0145,0.2522,887.016,0.141387,-363.871242,-363.863239,-363.862295,-363.903156,30.074,-1656.4436649171,-1666.5308720921,-1676.014415609,-1542.7195813381 -gdb_8467,CC12CC1(C)C(=O)O2,2.90856,2.11818,1.57895,4.4224,65.19,-0.2648,0.0077,0.2725,864.3477,0.128905,-383.754261,-383.746387,-383.745443,-383.786183,29.058,-1595.3079730831,-1604.5875761751,-1613.478123687,-1488.3264737091 -gdb_8468,CC12CC1(N)C(=N)O2,2.95805,2.12384,1.58675,1.8755,67.09,-0.2376,0.0227,0.2602,857.4186,0.130352,-379.895787,-379.888024,-379.887079,-379.927412,29.535,-1523.241701978,-1532.59033106,-1541.4802510631,-1415.713642265 -gdb_8469,CC12CC1(N)C(=O)O2,2.9556,2.13555,1.59611,3.5403,61.75,-0.2418,0.0047,0.2465,838.3515,0.118313,-399.799033,-399.791422,-399.790478,-399.83059,28.534,-1474.7986346871,-1483.3540923931,-1491.6516439,-1373.965468495 -gdb_8470,CC12CC1(O)C(=N)N2,2.99997,2.08381,1.57492,2.9552,67.63,-0.2173,0.0157,0.233,858.1128,0.12966,-379.882661,-379.874788,-379.873844,-379.91443,29.916,-1515.005018844,-1524.2846219361,-1533.175169448,-1407.567320427 -gdb_8471,CC12CC1(O)C(=N)O2,3.0116,2.12165,1.59602,2.4822,63.6,-0.257,0.0189,0.2759,839.1533,0.117274,-399.76935,-399.761663,-399.760719,-399.800936,28.888,-1456.17228504,-1464.680052062,-1472.977603569,-1355.357316609 -gdb_8472,CC12CC1(O)C(=O)C2,3.02405,2.01211,1.54552,3.3974,66.37,-0.2337,-0.0076,0.2261,866.8526,0.128647,-383.732205,-383.724263,-383.723319,-383.76415,29.716,-1581.4676345791,-1590.7045670591,-1599.595114571,-1474.500567912 -gdb_8473,CC12CC1(O)C(=O)N2,3.10371,2.04288,1.56867,3.6346,62.33,-0.2359,0.007,0.2429,842.5592,0.117697,-399.790177,-399.782485,-399.781541,-399.821746,28.901,-1469.2414149831,-1477.74604446,-1486.043595967,-1368.415778899 -gdb_8474,CC12CC1(O)C(=O)O2,3.0031,2.13473,1.60507,4.1646,58.31,-0.2616,0.0001,0.2618,820.361,0.105323,-419.672324,-419.664826,-419.663882,-419.703803,27.805,-1407.5585353011,-1415.29634878,-1423.0009042821,-1313.41398754 -gdb_8475,CC12CC1(O)CC2=O,2.98345,2.02552,1.5146,3.9658,66.46,-0.2338,-0.0053,0.2285,869.7947,0.12829,-383.731985,-383.723744,-383.7228,-383.764702,29.933,-1581.3295825991,-1590.3788898881,-1599.2694374,-1474.84695288 -gdb_8476,OC12CC1(O)C(=O)C2,3.05699,2.05183,1.5403,3.8334,59.47,-0.2344,-0.0106,0.2237,825.7838,0.104709,-419.650666,-419.642917,-419.641973,-419.682505,28.679,-1393.9679453791,-1401.548254099,-1409.252809601,-1300.049300858 -gdb_8477,CC12CC(O)C1(C)N2,2.85767,1.95068,1.54354,1.0128,72.29,-0.2169,0.0774,0.2943,924.2155,0.164204,-365.027309,-365.01874,-365.017795,-365.059609,32.634,-1754.0344921061,-1765.543634675,-1776.212542693,-1627.1816652291 -gdb_8478,CC12CC(O)C1(C)O2,2.91658,1.96375,1.52964,1.7033,68.35,-0.2403,0.0709,0.3112,911.4571,0.151112,-384.914809,-384.906221,-384.905277,-384.947235,32.169,-1695.710668101,-1706.3193352551,-1716.395874777,-1575.674471491 -gdb_8479,CC12CC1(C)C(O)C2,2.76649,1.91199,1.53944,1.6654,75.41,-0.2407,0.0732,0.3139,946.9565,0.175768,-348.985369,-348.976724,-348.97578,-349.017766,33.234,-1876.32093599,-1888.6715681281,-1899.93409966,-1743.1516035191 -gdb_8480,CC12CC1(O)C(O)C2,2.85349,1.95781,1.59453,1.82,68.33,-0.2217,0.0614,0.2831,893.9433,0.15251,-384.909707,-384.901525,-384.900581,-384.941684,31.602,-1692.5091171831,-1703.372552991,-1713.449092513,-1572.1911690321 -gdb_8481,CC12CC1(O)CC2O,2.83899,1.94326,1.55464,1.9113,68.21,-0.2454,0.0748,0.3203,899.5276,0.152157,-384.908644,-384.900268,-384.899324,-384.940819,32.075,-1691.842075116,-1702.583774178,-1712.6603137,-1571.648373747 -gdb_8482,CC1CC2(C)CC12C,2.88242,1.83958,1.43418,0.3167,82.66,-0.2341,0.084,0.3181,1014.2781,0.199299,-313.060515,-313.051594,-313.05065,-313.093035,34.527,-2059.808960153,-2073.7641328041,-2086.212656346,-1913.601873189 -gdb_8483,CC1CC2(C)CC12O,2.99451,1.84889,1.45551,1.0296,75.41,-0.2357,0.0795,0.3153,969.3101,0.175637,-348.984135,-348.975428,-348.974484,-349.016516,33.419,-1875.546589884,-1887.8583164641,-1899.120847996,-1742.3672172691 -gdb_8484,CC1CC2(C)OC12C,2.99668,1.92294,1.4547,1.8073,75.46,-0.2364,0.0887,0.3252,969.2818,0.174785,-348.992357,-348.983543,-348.982599,-349.024911,33.329,-1880.7059688821,-1892.9505519991,-1904.213083531,-1747.635155324 -gdb_8485,CC1CC2(O)CC12C,2.91932,1.87637,1.46183,0.999,75.25,-0.2384,0.0807,0.3191,962.3559,0.175649,-348.983388,-348.974716,-348.973772,-349.015713,33.399,-1875.077840661,-1887.4115300561,-1898.674061588,-1741.8633275421 -gdb_8486,CC1CC2(O)CC12O,2.98441,1.89465,1.47011,2.0165,67.9,-0.2199,0.0677,0.2876,921.3523,0.151592,-384.903835,-384.89519,-384.894245,-384.936642,32.432,-1688.8243843351,-1699.3972834761,-1709.473195489,-1569.0272686541 -gdb_8487,CC1OC2(C)CC12C,2.82317,1.97249,1.49032,1.6459,75.56,-0.2223,0.0851,0.3074,962.8658,0.175002,-348.983282,-348.974539,-348.973594,-349.015734,33.207,-1875.011324707,-1887.300460963,-1898.562364986,-1741.876505231 -gdb_8488,CC1OC2(C)CC12O,2.92164,1.98265,1.51072,1.963,68.49,-0.2231,0.0742,0.2973,918.4079,0.151345,-384.904936,-384.89647,-384.895526,-384.937146,32.061,-1689.5152717441,-1700.200494996,-1710.277034518,-1569.34353319 -gdb_8489,CN1CC2(O)CC12C,3.02627,1.94914,1.52373,1.8014,72.34,-0.202,0.0773,0.2793,920.6884,0.163712,-365.014934,-365.00638,-365.005435,-365.04715,32.585,-1746.269068231,-1757.787623435,-1768.456531453,-1619.363530598 -gdb_8490,OC1CC2(O)CC12O,3.02862,1.94635,1.5006,1.0458,61,-0.2254,0.0683,0.2938,867.5098,0.128308,-420.829366,-420.821111,-420.820167,-420.861621,31.045,-1505.7611837651,-1514.801078419,-1523.6916259311,-1398.7326212161 -gdb_8491,CC12CC(O1)C2(C)C,2.68413,2.01008,1.92547,1.79,75.12,-0.2304,0.0862,0.3166,883.6457,0.17499,-348.950524,-348.942093,-348.941149,-348.982531,32.848,-1854.455384885,-1866.9403039491,-1878.202835481,-1721.041323904 -gdb_8492,CC1(C)C2CC1(O)C2,2.63597,2.02247,1.9408,1.1347,75.04,-0.2553,0.0801,0.3354,875.5415,0.17627,-348.956517,-348.948181,-348.947237,-348.988696,32.615,-1858.2160463221,-1870.760578741,-1882.023110273,-1724.9099168891 -gdb_8493,CC1(C)N2CC1(O)C2,2.68075,2.05704,1.96182,1.464,71.63,-0.2376,0.0714,0.309,853.0232,0.164578,-364.984901,-364.976611,-364.975666,-365.017139,31.87,-1727.423090434,-1739.107308014,-1749.776216032,-1600.531357999 -gdb_8494,CC1(O)C2CC1(C)C2,2.62871,2.06818,1.94004,1.234,75.36,-0.2523,0.075,0.3272,873.1292,0.176142,-348.962829,-348.954608,-348.953664,-348.994515,32.631,-1862.17688313,-1874.793579084,-1886.056110616,-1728.56139176 -gdb_8495,CC12CC(O1)C2(C)O,2.73763,2.0735,1.9794,1.6033,68.13,-0.2315,0.0699,0.3013,834.8526,0.151278,-384.882419,-384.874256,-384.873312,-384.914087,31.73,-1675.3856515911,-1686.26101007,-1696.337549592,-1554.873803159 -gdb_8496,CC1(O)C2CC1(O)C2,2.70811,2.07927,1.98495,1.8846,67.76,-0.2481,0.0683,0.3165,827.449,0.15289,-384.890758,-384.882921,-384.881976,-384.922071,31.27,-1680.6184491421,-1691.698375555,-1701.774287568,-1559.883835015 -gdb_8497,CC12CC(C1)C2(C)C,2.57325,1.98716,1.88865,0.2161,82.46,-0.2745,0.0865,0.3609,923.9935,0.199719,-313.028842,-313.020224,-313.01928,-313.061232,33.811,-2039.933867596,-2054.079175474,-2066.527699016,-1893.6452044621 -gdb_8498,CC12CC3(C)C1CC23,3.76813,2.00668,1.59433,0.0608,79.89,-0.2718,0.1012,0.373,894.5913,0.176607,-311.810583,-311.803002,-311.802058,-311.841635,30.488,-1903.317000679,-1916.3359299021,-1927.598461434,-1769.559692275 -gdb_8499,CC12CC3(C)C1CN23,3.92874,2.06013,1.6544,1.5892,76.24,-0.2226,0.0975,0.3202,859.8469,0.164943,-327.845992,-327.838522,-327.837578,-327.876951,29.782,-1776.9322955161,-1789.1316979851,-1799.801233512,-1649.4940027421 -gdb_8500,CC12CC3(C)C1OC23,3.89642,2.02152,1.59598,1.7982,72.17,-0.2277,0.0856,0.3132,863.0188,0.152508,-347.724848,-347.71746,-347.716516,-347.755818,29.179,-1713.1842837151,-1724.5465891781,-1734.6231287,-1592.490457673 -gdb_8501,CC12CC3(O)C1CC23,3.81471,2.05808,1.62711,1.41,72.21,-0.251,0.0821,0.3331,842.1383,0.153309,-347.736817,-347.729573,-347.728629,-347.767552,29.184,-1720.694938936,-1732.1476056951,-1742.224145217,-1599.8536482791 -gdb_8502,CC12CC3(O)C1NC23,3.8875,2.06694,1.62727,2.0135,68.47,-0.2199,0.0746,0.2945,824.7398,0.142108,-363.771548,-363.764436,-363.763491,-363.80222,28.383,-1593.884782671,-1604.531100365,-1614.014016373,-1479.381332914 -gdb_8503,CC12CC3(O)C1OC23,3.92507,2.07192,1.624,2.8171,64.56,-0.2281,0.0727,0.3008,812.3408,0.128944,-383.648051,-383.64094,-383.639996,-383.678789,27.975,-1528.6602421931,-1538.418634652,-1547.309182164,-1420.935772163 -gdb_8504,CC12NC3(C)C1NC23,3.79042,2.08126,1.62327,1.4829,72.43,-0.2189,0.0779,0.2968,852.3276,0.153913,-343.882961,-343.875606,-343.874662,-343.913925,29.043,-1651.526504393,-1662.9088901441,-1672.985429666,-1530.468723131 -gdb_8505,CC12NC3(C)C1OC23,3.83094,2.08516,1.62043,1.3973,68.54,-0.2316,0.066,0.2976,839.5306,0.140879,-363.76057,-363.753256,-363.752312,-363.791543,28.574,-1586.995988869,-1597.5155497451,-1606.999093262,-1472.681419321 -gdb_8506,CC12OC3(C)C1CC23,3.66889,2.14054,1.65001,1.5488,72.09,-0.2233,0.0959,0.3192,848.1608,0.152264,-347.731455,-347.724006,-347.723061,-347.7625,29.382,-1717.330235678,-1728.654263092,-1738.730175105,-1596.683472811 -gdb_8507,CC12OC3(C)C1NC23,3.72367,2.14581,1.64618,1.2704,68.55,-0.2313,0.072,0.3033,832.3784,0.140851,-363.763988,-363.756666,-363.755722,-363.794965,28.63,-1589.140814631,-1599.655355435,-1609.138898952,-1474.828755119 -gdb_8508,CC12OC3(C)C1OC23,3.75423,2.15074,1.64212,0.216,64.8,-0.2384,0.064,0.3024,819.8883,0.127755,-383.640772,-383.633495,-383.632551,-383.671756,28.153,-1524.0926041821,-1533.746830147,-1542.637377659,-1416.522501366 -gdb_8509,OC12CC3(O)C1CC23,3.86541,2.10754,1.65839,1.2678,64.59,-0.2516,0.0693,0.3208,791.3467,0.129906,-383.660055,-383.653145,-383.6522,-383.690479,27.924,-1536.192860229,-1546.077381997,-1554.967302,-1428.271352373 -gdb_8510,OC12CC3(O)C1NC23,3.91667,2.12426,1.65494,1.7022,60.66,-0.2264,0.0651,0.2915,774.24,0.118718,-399.69569,-399.688978,-399.688034,-399.725989,27.028,-1409.9499721001,-1419.069560397,-1427.367111904,-1308.3273995861 -gdb_8511,OC12CC3(O)C1OC23,3.95376,2.12192,1.65053,3.277,57,-0.2271,0.0608,0.2879,763.4052,0.105323,-419.568356,-419.56153,-419.560586,-419.59884,26.807,-1342.3176795891,-1350.4771791161,-1358.181734618,-1247.5487603731 -gdb_8512,CC12CC3(C)CC1C23,4.13444,1.79673,1.5692,0.2684,79.13,-0.2364,0.0947,0.3311,917.1513,0.177106,-311.833634,-311.826077,-311.825133,-311.864654,30.549,-1917.781710638,-1930.8157000771,-1942.078231609,-1784.004321946 -gdb_8513,CC12CC3(C)CC1N23,4.14715,1.87608,1.62968,1.5723,75.26,-0.2348,0.0914,0.3262,881.773,0.165626,-327.888608,-327.881136,-327.880191,-327.919629,29.664,-1803.67421906,-1815.8723665111,-1826.541274529,-1676.274831844 -gdb_8514,CC12CC3(C)CN1C23,4.31408,1.81169,1.58994,1.7431,75.33,-0.228,0.0853,0.3134,893.9474,0.165381,-327.87418,-327.866706,-327.865762,-327.905199,29.722,-1794.6205192081,-1806.8174116411,-1817.486947168,-1667.219876974 -gdb_8515,CC12CC3(C)OC1C23,4.51218,1.80061,1.60407,1.7106,71.56,-0.2217,0.0849,0.3066,875.4058,0.152708,-347.750898,-347.743503,-347.742559,-347.781868,29.298,-1729.5308931651,-1740.888806065,-1750.965345587,-1608.837067123 -gdb_8516,CC12CC3(O)C(O1)C23,4.56738,1.83558,1.63205,0.5874,63.8,-0.2171,0.0738,0.2909,822.166,0.129188,-383.671517,-383.664488,-383.663543,-383.702111,28.074,-1543.3853683871,-1553.1952165841,-1562.085136587,-1435.570537061 -gdb_8517,CC12CC3(O)CC1C23,4.20566,1.82823,1.59845,1.0947,71.59,-0.2336,0.0779,0.3115,865.5559,0.153335,-347.758399,-347.751008,-347.750064,-347.789366,29.503,-1734.237838174,-1745.5982611101,-1755.674800632,-1613.542129605 -gdb_8518,CC12CC3(O)CN1C23,4.3701,1.84708,1.61983,2.0764,67.91,-0.225,0.0683,0.2933,842.1404,0.14149,-363.798328,-363.79095,-363.790006,-363.829475,28.721,-1610.6894736911,-1621.1688739911,-1630.652417508,-1496.484090709 -gdb_8519,CC12CC3C1C3(O)C2,4.18974,1.83041,1.59608,1.1197,71.43,-0.2383,0.0825,0.3209,864.1116,0.15355,-347.755139,-347.747924,-347.74698,-347.785815,29.365,-1732.192158834,-1743.6630233541,-1753.739562876,-1611.3138451461 -gdb_8520,CC12OC3(C)CC1C23,4.05513,1.96114,1.65707,1.4924,71.7,-0.2225,0.0911,0.3136,857.0134,0.152715,-347.755177,-347.747798,-347.746854,-347.786128,29.309,-1732.216004176,-1743.58395722,-1753.660496742,-1611.510255463 -gdb_8521,OC12CC3(O)CC1C23,4.26335,1.86291,1.62578,2.3052,64.01,-0.2412,0.0734,0.3146,813.2214,0.12975,-383.679391,-383.672354,-383.67141,-383.70999,28.322,-1548.3263742531,-1558.131202378,-1567.02174989,-1440.514680472 -gdb_8522,CC1(C)C2C3CC2C13,4.27682,1.87579,1.58586,0.0935,79.06,-0.2813,0.0891,0.3705,892.4346,0.176965,-311.800079,-311.792765,-311.791821,-311.830888,29.828,-1896.725646143,-1909.912120269,-1921.174651801,-1762.8158530521 -gdb_8523,CC1(C)C2C3CC2N13,4.35947,1.95285,1.64804,1.5664,75.52,-0.2241,0.0847,0.3088,856.6701,0.165194,-327.83467,-327.827411,-327.826466,-327.865498,29.181,-1769.8276386181,-1782.1594454861,-1792.828353504,-1642.3071421651 -gdb_8524,CC1(C)C2C3CN2C13,4.32159,1.9397,1.62385,1.598,75.64,-0.2269,0.0833,0.3101,863.2318,0.165334,-327.832328,-327.82513,-327.824185,-327.863046,29.024,-1768.3580125401,-1780.7280974571,-1791.397005475,-1640.7684900971 -gdb_8525,CC1(C)C2C3OC2C13,4.39928,1.876,1.59552,2.0589,70.59,-0.2281,0.0705,0.2987,853.5102,0.152572,-347.712072,-347.704935,-347.703991,-347.742807,28.648,-1705.167228731,-1716.687038953,-1726.763578475,-1584.3259380741 -gdb_8526,CC1(O)C2C3CC2C13,4.47184,1.89717,1.61903,1.3619,71.83,-0.2519,0.0764,0.3284,845.4109,0.153422,-347.729652,-347.722608,-347.721664,-347.760226,28.621,-1716.198836951,-1727.77700551,-1737.853545032,-1595.256517345 -gdb_8527,CC1(O)C2C3CN2C13,4.56404,1.95413,1.65532,2.0915,68.05,-0.2399,0.0764,0.3164,816.0035,0.142243,-363.763665,-363.756918,-363.755974,-363.794027,27.379,-1588.9381292241,-1599.813487703,-1609.29703122,-1474.240151677 -gdb_8528,CC1(O)C2C3OC2C13,4.61093,1.89491,1.62762,2.7294,63.49,-0.2281,0.0644,0.2925,807.2912,0.129013,-383.640783,-383.633924,-383.63298,-383.671282,27.437,-1524.0995067811,-1534.016031508,-1542.90657902,-1416.2250621 -gdb_8529,CC12CC3C1C(O)C23,3.35371,2.20806,1.61612,1.7167,71.86,-0.2505,0.0629,0.3133,840.5906,0.153399,-347.730213,-347.722819,-347.721874,-347.761538,28.892,-1716.5508695,-1727.9094099091,-1737.985321922,-1596.079809153 -gdb_8530,CC12CN3C1C(O)C23,3.3512,2.31925,1.663,1.5633,68.41,-0.2303,0.0605,0.2908,811.0754,0.141956,-363.76111,-363.754036,-363.753092,-363.791863,27.921,-1587.334843729,-1598.005006765,-1607.488550282,-1472.882222201 -gdb_8531,CC12OC3C1C(O)C23,3.51764,2.26073,1.67761,2.3526,64.16,-0.2267,0.0713,0.298,790.553,0.129314,-383.647227,-383.640249,-383.639305,-383.677929,27.486,-1528.143174777,-1537.985025933,-1546.875573445,-1420.396114423 -gdb_8532,CC1C2C3CC2(C)C13,3.8558,1.86322,1.51612,0.2188,79.71,-0.2774,0.0977,0.3751,926.8206,0.177106,-311.805404,-311.797958,-311.797013,-311.836459,29.919,-1900.067131568,-1913.1707745061,-1924.432678529,-1766.311705691 -gdb_8533,CC1C2C3CC2(C)N13,3.93218,1.94479,1.57871,1.5824,76.14,-0.223,0.0942,0.3171,888.608,0.165288,-327.840965,-327.833585,-327.832641,-327.871969,29.31,-1773.777807773,-1786.0336860521,-1796.703221579,-1646.367752904 -gdb_8534,CC1C2C3CC2(O)C13,3.98035,1.88584,1.54307,1.2742,72.08,-0.2534,0.0789,0.3323,877.8485,0.15371,-347.732251,-347.72512,-347.724176,-347.763026,28.672,-1717.8297328421,-1729.3533081181,-1739.42984764,-1597.0135425451 -gdb_8535,CC1C2C3OC2(C)C13,4.22917,1.8157,1.53013,1.8795,71.54,-0.2251,0.0847,0.3098,891.8071,0.152643,-347.721753,-347.714428,-347.713484,-347.752817,28.822,-1711.24214336,-1722.6439818901,-1732.720521412,-1590.607303164 -gdb_8536,CC1C2N3CC2(C)C13,3.97082,1.88187,1.53358,1.8598,76.02,-0.2246,0.0919,0.3165,905.5753,0.165339,-327.83768,-327.830292,-327.829347,-327.868746,29.225,-1771.716440708,-1783.967298915,-1794.636206933,-1644.345291397 -gdb_8537,CC1C2N3CC2(O)C13,4.09305,1.90473,1.56007,1.6499,68.74,-0.2412,0.0722,0.3133,856.586,0.142011,-363.766823,-363.759771,-363.758827,-363.797579,27.898,-1590.919802646,-1601.60377088,-1611.087314397,-1476.469063645 -gdb_8538,CN1C2C3CC2(C)C13,3.34266,2.24505,1.62722,1.2317,76.36,-0.2036,0.0935,0.2971,861.2294,0.164771,-327.829152,-327.821623,-327.820679,-327.86046,29.486,-1766.365043956,-1778.527423394,-1789.196958921,-1639.145751823 -gdb_8539,CN1C2C3NC2(C)C13,3.44512,2.2376,1.6432,1.5744,72.39,-0.2095,0.0774,0.2869,838.9252,0.153443,-343.864878,-343.85753,-343.856586,-343.895992,28.72,-1640.179259146,-1651.56603746,-1661.642576982,-1519.215604234 -gdb_8540,CN1C2C3OC2(C)C13,3.53785,2.22488,1.65353,1.6432,68.29,-0.2182,0.0726,0.2908,821.6779,0.140324,-363.74466,-363.737363,-363.736419,-363.775752,28.281,-1577.012320679,-1587.542549208,-1597.026092725,-1462.772424702 -gdb_8541,OC1C2C3CC2(O)C13,4.0247,1.92072,1.56253,2.4435,64.3,-0.2502,0.0656,0.3158,825.1152,0.130402,-383.657572,-383.650763,-383.649819,-383.688077,27.366,-1534.6347553821,-1544.582655559,-1553.473203071,-1426.7640757551 -gdb_8542,OC1C2N3CC2(O)C13,4.17409,1.94238,1.58627,2.5266,60.93,-0.2537,0.0609,0.3146,801.8492,0.118957,-399.693045,-399.686456,-399.685512,-399.723415,26.268,-1408.290210795,-1417.486982699,-1425.784534206,-1306.71219142 -gdb_8543,CC12CC3CC(C1)C23,3.79459,2.15854,1.78296,0.1776,77.9,-0.2541,0.0902,0.3443,833.4919,0.178897,-311.8377,-311.830941,-311.829997,-311.867967,28.261,-1920.333162232,-1933.8679038531,-1945.130435385,-1786.0832592631 -gdb_8544,CC12CC3CC(C1)N23,3.88047,2.23759,1.84491,1.6211,73.89,-0.2185,0.078,0.2964,802.1846,0.167382,-327.882546,-327.875881,-327.874937,-327.912779,27.427,-1799.870259502,-1812.5748067161,-1823.244342243,-1671.9763951941 -gdb_8545,CC12CC3CC(O1)C23,3.97598,2.24937,1.86254,1.6221,70.79,-0.2334,0.0804,0.3137,783.576,0.154763,-347.764905,-347.758374,-347.75743,-347.795036,26.855,-1738.3204117281,-1750.2204924041,-1760.297031926,-1617.100105635 -gdb_8546,CC12CC3CN(C1)C23,3.90193,2.20861,1.81692,1.5887,74.16,-0.2026,0.0814,0.284,806.7524,0.167399,-327.869181,-327.86257,-327.861626,-327.899365,27.286,-1791.4836017171,-1804.2220344171,-1814.891569944,-1663.5589894681 -gdb_8547,CC12CC3OC(C1)C23,3.95906,2.20018,1.82829,1.8147,70.66,-0.2351,0.0763,0.3114,788.5537,0.154885,-347.760928,-347.754448,-347.753503,-347.791008,26.725,-1735.824808435,-1747.7568920701,-1757.832804083,-1614.572499383 -gdb_8548,CC12CN3CC(O1)C23,4.0942,2.29573,1.89533,0.8025,67.17,-0.2109,0.0643,0.2752,758.104,0.143114,-363.794148,-363.787746,-363.786802,-363.824214,25.95,-1608.066486071,-1619.1583351551,-1628.641878672,-1493.18276586 -gdb_8549,OC12CC3CC(C1)C23,3.84672,2.2108,1.81982,1.1535,70.48,-0.2418,0.0783,0.3201,783.7106,0.15512,-347.764276,-347.757688,-347.756744,-347.794455,27.251,-1737.925708567,-1749.79002123,-1759.866560752,-1616.735522906 -gdb_8550,OC12CC3CN(C1)C23,3.95217,2.26474,1.85577,2.3333,66.9,-0.2055,0.0691,0.2746,757.1218,0.143498,-363.794871,-363.788372,-363.787428,-363.825097,26.325,-1608.5201750781,-1619.551155789,-1629.034699306,-1493.7368563071 -gdb_8551,OC12CC3OC(C1)C23,4.01547,2.25463,1.86791,1.2493,63.32,-0.2419,0.0655,0.3075,738.8765,0.131105,-383.686896,-383.6806,-383.679656,-383.716868,25.691,-1553.035829298,-1563.305641592,-1572.196189104,-1444.830687374 -gdb_8552,CC12CC3CC1(C)C23,2.76318,2.60654,1.65723,0.3335,78.98,-0.2333,0.0936,0.3269,868.9893,0.177319,-311.831735,-311.824136,-311.823191,-311.862885,30.417,-1916.590071047,-1929.5977051081,-1940.859609131,-1782.8942585251 -gdb_8553,CC12CC3CC1(C)N23,2.80661,2.72263,1.68566,1.6328,75.04,-0.2329,0.093,0.326,842.3115,0.16576,-327.886315,-327.878773,-327.877829,-327.917535,29.595,-1802.2353409231,-1814.3895627441,-1825.059098271,-1674.960827998 -gdb_8554,CC12CC3CC1(O)C23,2.89423,2.62899,1.70513,1.3277,71.54,-0.2261,0.0764,0.3025,817.2771,0.153846,-347.755493,-347.748272,-347.747328,-347.78623,29.163,-1732.4142970201,-1743.8813964861,-1753.957936008,-1611.574261381 -gdb_8555,CC12CC3OC1(C)C23,2.79236,2.71154,1.70593,1.7559,71.45,-0.2201,0.0867,0.3068,825.9958,0.153007,-347.749544,-347.742143,-347.741199,-347.780591,29.111,-1728.6812459791,-1740.0353938251,-1750.111933347,-1608.0357381301 -gdb_8556,CC12CN3CC1(C)C23,2.83157,2.63003,1.66956,1.9698,75.09,-0.215,0.0789,0.2939,847.4804,0.165721,-327.859178,-327.851687,-327.850743,-327.890297,29.543,-1785.20662919,-1797.3928539701,-1808.062389497,-1657.868737856 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-gdb_8889,CCN(C)C(=O)CO,3.59643,1.28959,1.03601,4.4505,69.37,-0.246,0.0234,0.2694,1173.1138,0.16392,-402.227992,-402.218259,-402.217315,-402.263522,33.603,-1743.28902799,-1754.067122574,-1764.736658101,-1618.207031511 -gdb_8890,CCN(C)C(=O)NC,3.69239,1.31347,1.05184,3.5913,73.55,-0.2245,0.0693,0.2938,1190.6834,0.175786,-382.359014,-382.348614,-382.34767,-382.395295,35.142,-1813.235573693,-1824.483672518,-1835.74620405,-1681.88727234 -gdb_8891,CCN(C)C(=O)OC,3.64474,1.36545,1.09715,2.1909,69.59,-0.2342,0.0629,0.2971,1143.9913,0.163706,-402.241601,-402.231502,-402.230558,-402.277872,33.62,-1751.828797971,-1762.377224261,-1773.046759788,-1627.211785661 -gdb_8892,CNC(=O)C(C)CO,4.0645,1.04774,1.01854,2.4384,69.36,-0.2415,0.035,0.2765,1250.4736,0.163652,-402.230759,-402.22052,-402.219575,-402.266979,34.817,-1745.025345393,-1755.485920423,-1766.154828441,-1620.376330124 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-gdb_9505,CC1CCC1(C)C=O,2.74197,1.63683,1.51486,2.6792,75.39,-0.2434,-0.019,0.2244,990.1195,0.175235,-349.014257,-349.005309,-349.004365,-349.047662,32.973,-1894.448415982,-1906.6089128931,-1917.871444425,-1761.9116125831 -gdb_9506,CC1CCC1(O)C=O,2.64733,1.71047,1.63637,2.8508,68.13,-0.2494,-0.0293,0.2201,932.5378,0.151076,-384.940778,-384.931879,-384.930934,-384.974387,32.093,-1712.0064493221,-1722.419961177,-1732.49587319,-1592.712595859 -gdb_9507,CC1COC1(C)C=O,2.99277,1.74075,1.52261,3.6691,68.22,-0.2385,-0.0237,0.2148,935.4125,0.151064,-384.934282,-384.92549,-384.924546,-384.967879,31.383,-1707.9301508581,-1718.410806176,-1728.487345698,-1588.628767287 -gdb_9508,CC1OCC1(C)C=O,2.98028,1.68275,1.47834,3.0906,68.24,-0.2521,-0.0287,0.2234,949.6621,0.151201,-384.935361,-384.926526,-384.925582,-384.969401,31.291,-1708.6072330691,-1719.0609055,-1729.137445022,-1589.583835985 -gdb_9509,CC1OCC1(O)C=O,2.82971,1.7544,1.6151,2.5295,61.05,-0.2579,-0.0403,0.2176,890.5905,0.127346,-420.861807,-420.853205,-420.85226,-420.8955,30.228,-1526.1182032341,-1534.940352265,-1543.830272268,-1419.991998627 -gdb_9510,CN1CCC1(C)C=O,2.32679,1.96227,1.83961,1.7634,72.52,-0.2121,-0.03,0.1821,907.6173,0.163197,-365.048723,-365.039854,-365.03891,-365.081973,32.219,-1767.471969832,-1778.792859701,-1789.462395228,-1641.215276505 -gdb_9511,OC1CCC1(O)C=O,2.8329,1.74077,1.62541,3.0779,60.91,-0.242,-0.0307,0.2114,882.2763,0.128096,-420.868987,-420.860487,-420.859543,-420.902504,30.272,-1530.6237178541,-1539.509872803,-1548.400420315,-1424.3870716631 -gdb_9512,CC1(CO)CCC1=O,2.76876,1.90205,1.53111,3.1629,67.89,-0.2444,-0.0287,0.2157,915.8509,0.15251,-384.950856,-384.942404,-384.94146,-384.983635,31.33,-1718.330485024,-1729.024493402,-1739.101032924,-1598.515799091 -gdb_9513,CC1(CO)CNC1=O,2.73125,1.96526,1.58503,4.0848,64.6,-0.2531,0.0256,0.2787,883.3658,0.142017,-401.021517,-401.013228,-401.012284,-401.053929,30.479,-1614.0667271291,-1623.973839221,-1633.457382738,-1500.39911936 -gdb_9514,CC1(CO)COC1=N,2.77087,1.93739,1.58244,2.5733,65.06,-0.2655,0.0193,0.2849,885.302,0.142009,-400.99821,-400.990115,-400.989171,-401.030465,29.968,-1599.441374866,-1609.470223704,-1618.953767221,-1485.675248184 -gdb_9515,CC1(CO)COC1=O,2.79151,1.92332,1.58607,3.3796,60.08,-0.2745,0.0023,0.2768,871.665,0.129867,-420.90075,-420.892693,-420.891748,-420.933117,29.145,-1550.5552862211,-1559.719427657,-1568.60934766,-1443.59700468 -gdb_9516,CC1(CO)NCC1=O,3.03414,1.63058,1.49341,1.7072,64.83,-0.2379,-0.0258,0.2121,931.4943,0.140722,-400.987327,-400.978775,-400.97783,-401.020284,31.067,-1592.612194419,-1602.354271644,-1611.837187652,-1479.286579055 -gdb_9517,CC1(CO)OCC1=O,3.15676,1.63532,1.51479,1.3129,61.32,-0.2561,-0.0367,0.2193,908.784,0.12816,-420.871175,-420.862838,-420.861893,-420.903991,29.991,-1531.9967075461,-1540.985146462,-1549.875066465,-1425.320177546 -gdb_9518,CCC1(C)CCC1=O,2.60474,1.78565,1.54082,2.5428,74.91,-0.2327,-0.0164,0.2163,978.765,0.175154,-349.025696,-349.016626,-349.015681,-349.059399,33.31,-1901.626491433,-1913.710432246,-1924.972336269,-1769.276685716 -gdb_9519,CCC1(C)CNC1=O,2.68877,1.83519,1.53145,3.3985,71.73,-0.2407,0.0399,0.2806,951.6201,0.164866,-365.096445,-365.087597,-365.086653,-365.12955,32.378,-1797.4179543301,-1808.7520218881,-1819.421557415,-1671.0702721981 -gdb_9520,CCC1(C)COC1=N,2.74185,1.80111,1.52546,2.3614,72.06,-0.2612,0.0318,0.293,955.5832,0.16494,-365.072533,-365.063921,-365.062977,-365.105388,31.823,-1782.4129591221,-1793.8951188041,-1804.564654331,-1655.9083997401 -gdb_9521,CCC1(C)COC1=O,2.75338,1.81731,1.53861,3.916,67.07,-0.2661,0.0137,0.2797,935.6563,0.152965,-384.977126,-384.968642,-384.967698,-385.009941,30.8,-1734.8151464541,-1745.4890745441,-1755.565614066,-1615.0230508451 -gdb_9522,CCC1(C)NCC1=O,3.04916,1.57013,1.4517,2.4268,71.79,-0.2383,-0.0208,0.2175,993.8249,0.163927,-365.065602,-365.056705,-365.055761,-365.098989,32.538,-1778.063694243,-1789.3670138601,-1800.036549387,-1651.8929696491 -gdb_9523,CCC1(C)OCC1=O,3.09019,1.58773,1.48617,1.173,68.34,-0.2503,-0.0275,0.2228,969.019,0.151093,-384.948435,-384.939603,-384.938659,-384.981838,31.741,-1716.8112857351,-1727.266840693,-1737.343380215,-1597.388165418 -gdb_9524,CCC1(N)COC1=O,2.79468,1.83621,1.5386,2.8779,63.7,-0.2431,0.0073,0.2504,914.2378,0.142064,-401.021617,-401.013236,-401.012292,-401.054369,30.417,-1614.129478029,-1623.978859293,-1633.46240281,-1500.67522332 -gdb_9525,CCC1(O)CCC1=O,2.70786,1.78995,1.59691,2.0187,67.87,-0.246,-0.0284,0.2176,930.6508,0.151439,-384.952342,-384.943489,-384.942545,-384.98566,32.187,-1719.262963398,-1729.705340667,-1739.781880189,-1599.786504816 -gdb_9526,CCC1(O)CNC1=O,2.81067,1.85429,1.54167,2.4573,64.6,-0.2427,0.0252,0.2678,910.8667,0.141114,-401.021929,-401.013271,-401.012326,-401.054927,31.259,-1614.3252608371,-1624.000822108,-1633.483738116,-1501.025373342 -gdb_9527,CCC1(O)COC1=N,2.86786,1.82726,1.53646,1.2683,64.97,-0.2671,0.0176,0.2847,913.5902,0.141004,-400.998321,-400.989814,-400.98887,-401.031225,30.831,-1599.511028365,-1609.281343495,-1618.7648870121,-1486.152155024 -gdb_9528,CCC1(O)COC1=O,2.84446,1.84785,1.55213,2.9613,60.34,-0.2682,-0.0071,0.2611,894.4808,0.129005,-420.900687,-420.892377,-420.891433,-420.933404,29.788,-1550.5157531541,-1559.521134813,-1568.411682325,-1443.777099763 -gdb_9529,CNC1(C)COC1=N,2.74978,1.8863,1.58592,2.7185,68.92,-0.2273,0.0287,0.256,917.6691,0.153466,-381.106872,-381.098338,-381.097394,-381.139625,31.294,-1655.356819329,-1665.9987444601,-1676.075283982,-1535.165627996 -gdb_9530,CNC1(C)COC1=O,2.76721,1.90312,1.59518,4.3713,63.94,-0.2346,0.0109,0.2455,898.5033,0.141518,-401.010983,-401.00258,-401.001636,-401.043715,30.264,-1607.456547323,-1617.2921233891,-1626.775666906,-1493.989742434 -gdb_9531,COC1(C)CCC1=O,2.77891,1.89979,1.55038,1.9997,68.43,-0.2236,-0.0252,0.1983,923.1063,0.151222,-384.939464,-384.930688,-384.929744,-384.972676,31.794,-1711.181902496,-1721.672597958,-1731.74913748,-1591.6389279601 -gdb_9532,COC1(C)CNC1=O,2.75091,1.94825,1.6088,2.5685,65.15,-0.2308,0.028,0.2588,891.0489,0.140705,-401.009948,-401.001264,-401.00032,-401.042986,30.955,-1606.8070755081,-1616.4663215451,-1625.949865062,-1493.532288373 -gdb_9533,COC1(C)COC1=N,2.8086,1.91337,1.60992,1.631,65.48,-0.2524,0.0196,0.272,893.2545,0.140682,-400.986161,-400.97769,-400.976746,-401.018989,30.446,-1591.880518925,-1601.673424379,-1611.156967896,-1478.4739549 -gdb_9534,COC1(C)COC1=O,2.82786,1.92103,1.61577,3.3113,60.55,-0.2522,0.0015,0.2537,875.8489,0.128693,-420.889445,-420.881094,-420.880149,-420.922292,29.428,-1543.4612969761,-1552.440950766,-1561.330870769,-1436.804219755 -gdb_9535,NC1(CO)COC1=N,2.83479,1.95378,1.58497,1.747,61.64,-0.2483,0.0134,0.2617,862.7181,0.131464,-417.043977,-417.036112,-417.035168,-417.076025,29.33,-1479.556407925,-1488.84040358,-1497.730951092,-1372.037760847 -gdb_9536,NC1(CO)COC1=O,2.86084,1.92874,1.58134,2.1627,56.71,-0.2481,-0.0031,0.245,851.361,0.119252,-436.946143,-436.938317,-436.937373,-436.978303,28.542,-1430.435630914,-1438.855546676,-1447.153098183,-1329.724828977 -gdb_9537,OCC1(O)CCC1=O,2.89882,1.93119,1.53155,2.2531,60.92,-0.234,-0.0377,0.1963,876.3436,0.128937,-420.8768,-420.868642,-420.867698,-420.910148,29.827,-1535.5264456711,-1544.627208698,-1553.51775621,-1429.183750459 -gdb_9538,OCC1(O)CNC1=O,2.88374,1.99658,1.57411,3.3444,57.68,-0.241,0.0194,0.2604,843.9689,0.118775,-436.947081,-436.939233,-436.938289,-436.979181,28.839,-1431.0242343561,-1439.43034492,-1447.727896427,-1330.275781879 -gdb_9539,OCC1(O)COC1=N,2.93769,1.97124,1.57393,1.8542,58.14,-0.2638,0.0104,0.2741,844.6813,0.118795,-436.923867,-436.91624,-436.915296,-436.955765,28.285,-1416.45724043,-1425.002030483,-1433.29958199,-1315.582031135 -gdb_9540,OCC1(O)COC1=O,2.9692,1.92774,1.5658,2.8087,53.24,-0.2619,-0.0056,0.2563,836.2756,0.10654,-456.825551,-456.817952,-456.817007,-456.857615,27.502,-1367.0340040811,-1374.707811642,-1382.411739635,-1273.000525413 -gdb_9541,CC1(CO)CCC1O,3.09345,1.48854,1.3313,1.7687,70.2,-0.2466,0.0577,0.3043,1026.3659,0.175841,-386.124721,-386.115636,-386.114692,-386.157975,34.155,-1827.0897173951,-1839.163618064,-1850.426149596,-1694.202136465 -gdb_9542,CC1(CO)OCC1O,3.36985,1.58913,1.39569,3.3277,63.68,-0.2488,0.0588,0.3076,955.2006,0.151929,-422.051701,-422.042859,-422.041915,-422.085057,32.271,-1644.935777366,-1655.384429725,-1665.460969247,-1525.227140454 -gdb_9543,CC1CCC1(C)CO,3.04621,1.49233,1.32785,1.3737,77.88,-0.2612,0.0738,0.3349,1069.4504,0.199047,-350.198271,-350.188868,-350.187924,-350.231712,35.454,-2009.576237194,-2023.2283229981,-2035.67684654,-1863.6910623471 -gdb_9544,CC1CCC1(O)CO,3.32023,1.57016,1.35131,2.252,70.7,-0.2461,0.062,0.3081,1007.5494,0.175802,-386.130164,-386.121194,-386.12025,-386.163161,33.942,-1830.505248882,-1842.6513130861,-1853.913844618,-1697.4563981391 -gdb_9545,CC1COC1(C)CO,3.31021,1.56164,1.37441,2.5504,70.36,-0.2453,0.0749,0.3202,1006.9329,0.175748,-386.128481,-386.119506,-386.118562,-386.162003,33.302,-1829.4491512351,-1841.592077894,-1852.854609426,-1696.729742717 -gdb_9546,CC1OCC1(C)CO,3.29379,1.5198,1.3356,2.1653,70.59,-0.2405,0.0675,0.3079,1021.5945,0.175193,-386.12215,-386.112876,-386.111931,-386.156017,33.758,-1825.476391756,-1837.431693224,-1848.693597247,-1692.973473843 -gdb_9547,CC1OCC1(O)CO,3.4775,1.55557,1.35618,3.1631,63.76,-0.2428,0.053,0.2958,974.1666,0.151903,-422.053029,-422.044204,-422.043259,-422.08638,32.219,-1645.769109318,-1656.2284293301,-1666.304341343,-1526.057334861 -gdb_9548,CCC1(C)CCC1C,2.59462,1.54074,1.44205,0.0893,84.81,-0.275,0.0808,0.3558,1099.1373,0.222766,-314.27514,-314.265628,-314.264684,-314.308431,36.656,-2194.1454593641,-2209.5068796841,-2223.141395236,-2035.051220067 -gdb_9549,CCC1(C)CCC1O,2.63614,1.58136,1.48198,1.2452,77.75,-0.2514,0.0781,0.3296,1043.4311,0.198927,-350.201447,-350.192025,-350.191081,-350.234855,35.638,-2011.569205778,-2025.2093689111,-2037.657892453,-1865.663323134 -gdb_9550,CCC1(C)COC1C,2.75292,1.543,1.43897,1.7676,77.68,-0.2392,0.0762,0.3154,1060.2786,0.198686,-350.199407,-350.189939,-350.188995,-350.233272,35.031,-2010.2890874181,-2023.9003851371,-2036.348908679,-1864.6699763871 -gdb_9551,CCC1(C)OCC1C,2.72198,1.59348,1.47424,1.6802,77.65,-0.2383,0.0812,0.3195,1048.9936,0.198628,-350.203362,-350.193873,-350.192929,-350.237184,35.17,-2012.7708855131,-2026.3690055431,-2038.817529085,-1867.1247915951 -gdb_9552,CCC1(C)OCC1O,2.7411,1.64843,1.51978,2.2033,70.83,-0.2415,0.0651,0.3066,991.8201,0.174805,-386.127771,-386.118418,-386.117474,-386.161571,34.121,-1829.0036198451,-1840.9093481021,-1852.171879634,-1696.458658829 -gdb_9553,CCC1(O)CCC1C,2.70833,1.57324,1.4454,1.2939,77.8,-0.2503,0.0725,0.3228,1054.777,0.198774,-350.206106,-350.196717,-350.195773,-350.239395,35.71,-2014.492770209,-2028.153641139,-2040.602164681,-1868.512213994 -gdb_9554,CCC1(O)CCC1O,2.7568,1.61162,1.48218,1.165,70.74,-0.2487,0.069,0.3177,1000.5173,0.175116,-386.131299,-386.122052,-386.121108,-386.164554,34.628,-1831.2174715971,-1843.189715808,-1854.45224734,-1698.330518176 -gdb_9555,CCC1(O)COC1C,2.87898,1.56322,1.44883,2.3499,70.76,-0.2419,0.0593,0.3012,1016.9265,0.174946,-386.127908,-386.118701,-386.117757,-386.161374,33.961,-1829.089588578,-1841.086933149,-1852.349464681,-1696.335039556 -gdb_9556,COC1(C)CCC1C,2.76917,1.73294,1.47281,1.0081,77.96,-0.2408,0.0817,0.3225,1018.9716,0.198548,-350.194741,-350.185383,-350.184439,-350.228114,35.158,-2007.3611304241,-2021.041454133,-2033.489977675,-1861.433284965 -gdb_9557,COC1(C)CCC1O,2.63447,1.7381,1.62589,2.5271,70.88,-0.2432,0.0786,0.3217,961.1698,0.175433,-386.123431,-386.114473,-386.113529,-386.156384,33.701,-1826.280230785,-1838.4338250971,-1849.696356629,-1693.2037696461 -gdb_9558,COC1(C)COC1C,2.83919,1.7182,1.50409,2.0936,71.03,-0.2435,0.0736,0.3171,981.987,0.174514,-386.117602,-386.108317,-386.107373,-386.151535,33.539,-1822.622480824,-1834.570879693,-1845.833411225,-1690.160978505 -gdb_9559,OCC1(O)CCC1O,2.87206,1.65332,1.49903,1.5943,63.69,-0.2482,0.0611,0.3093,942.2113,0.152297,-422.056064,-422.047304,-422.046359,-422.088876,32.821,-1647.6735991331,-1658.17370723,-1668.249619243,-1527.6235973251 -gdb_9560,CC1(CC1C#C)C#C,4.2636,1.30612,1.23486,0.4804,79.53,-0.2381,0.0244,0.2625,1029.543,0.127278,-309.393137,-309.384514,-309.38357,-309.425668,32.511,-1642.0511184931,-1650.8619723621,-1659.752519874,-1535.963819444 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-gdb_9721,CC1(CCCC1)C#N,2.69195,1.90634,1.6065,3.9309,74.2,-0.3067,0.0398,0.3465,924.4715,0.166976,-327.968224,-327.960074,-327.95913,-328.000763,30.45,-1853.6339756041,-1865.4066719531,-1876.07620748,-1727.1871470501 -gdb_9722,CC1(CCCN1)C#N,2.88833,1.83489,1.598,4.7616,70.99,-0.2496,0.0338,0.2834,910.3853,0.155569,-344.005794,-343.99779,-343.996846,-344.038711,29.775,-1728.60531739,-1739.5804498001,-1749.656989322,-1608.773061205 -gdb_9723,CC1(CCCO1)C#C,2.77771,1.96453,1.63909,1.4423,72.67,-0.2513,0.046,0.2973,899.7006,0.152865,-347.781569,-347.773216,-347.772272,-347.81466,31.05,-1748.777221704,-1759.5339809821,-1769.610520504,-1629.4143422511 -gdb_9724,CC1(CCCO1)C#N,2.85065,1.94279,1.64261,4.018,67.76,-0.2733,0.0288,0.3021,879.8673,0.142544,-363.88961,-363.881641,-363.880697,-363.92219,29.059,-1667.9697502291,-1678.0782927101,-1687.561836227,-1554.6635876441 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-gdb_9729,CC1(OCCO1)C#C,2.88025,2.06633,1.70981,1.1391,65.61,-0.2581,0.0405,0.2986,846.4477,0.128841,-383.706378,-383.698309,-383.697365,-383.739058,29.398,-1565.260959636,-1574.418198473,-1583.308745985,-1458.755112084 -gdb_9730,CC1(OCCO1)C#N,2.90699,2.07802,1.72681,3.4347,60.76,-0.2894,0.0227,0.312,823.8258,0.118345,-399.812838,-399.805021,-399.804076,-399.845644,27.513,-1483.4613964321,-1491.887587284,-1500.184511282,-1383.411988981 -gdb_9731,C1CCC(C1)(C#N)N,2.7443,1.90006,1.61646,2.8433,70.9,-0.2663,0.029,0.2954,901.9288,0.156072,-344.01249,-344.004427,-344.003483,-344.045219,29.981,-1732.807117654,-1743.7452270331,-1753.821766555,-1612.856889777 -gdb_9732,NC1(CCOC1)C#N,3.37989,1.65587,1.51792,4.2376,64.41,-0.2626,0.0233,0.2859,893.4728,0.131969,-379.924568,-379.916849,-379.915905,-379.957263,28.315,-1541.302038507,-1550.678277985,-1559.568825497,-1434.445413424 -gdb_9733,C#CC1(CCCC1)O,3.79535,1.50305,1.47137,1.1037,73.24,-0.2588,0.0412,0.3,954.1421,0.153374,-347.784939,-347.776699,-347.775755,-347.817812,31.362,-1750.891927034,-1761.719594829,-1771.796134351,-1631.3922506191 -gdb_9734,C1CCC(C1)(C#N)O,3.75385,1.52078,1.48577,3.5882,68,-0.2964,0.0222,0.3186,928.2423,0.143182,-363.892389,-363.884562,-363.883617,-363.924941,29.212,-1669.71359774,-1679.9112464991,-1689.394162507,-1556.3898649031 -gdb_9735,OC1(CCOC1)C#C,3.97697,1.54013,1.4915,1.5176,66.32,-0.2467,0.0311,0.2778,904.9551,0.12928,-383.701937,-383.693868,-383.692924,-383.734548,29.761,-1562.474192167,-1571.6314310041,-1580.521978516,-1455.9250464941 -gdb_9736,OC1(CCOC1)C#N,3.92551,1.55976,1.50446,2.2713,61.26,-0.266,0.0111,0.2771,879.7496,0.118971,-399.807709,-399.800004,-399.79906,-399.840419,27.664,-1480.242902771,-1488.7393746311,-1497.036926138,-1380.1332544561 -gdb_9737,CC1(CCCC1)C=O,3.16606,1.59321,1.49632,2.7968,74.19,-0.2429,-0.0164,0.2265,975.7123,0.177012,-349.036161,-349.0276,-349.026656,-349.069507,31.455,-1908.193373118,-1920.5967160121,-1931.859247544,-1775.619546688 -gdb_9738,CC1(CCCO1)C=O,2.90267,1.8869,1.58324,2.0813,67.72,-0.2373,-0.0242,0.2131,902.1824,0.152729,-384.963366,-384.955099,-384.954155,-384.996584,29.948,-1726.1806226141,-1736.9907201571,-1747.067259679,-1606.641413132 -gdb_9739,CC1(CCOC1)C=O,3.68085,1.50545,1.44129,2.2128,68.04,-0.2501,-0.0208,0.2294,950.0218,0.153414,-384.957318,-384.949218,-384.948274,-384.990481,29.466,-1722.385448182,-1733.300339728,-1743.37687925,-1602.811725705 -gdb_9740,CC1(COCO1)C=O,3.15806,1.85666,1.58966,2.327,60.47,-0.2488,-0.0321,0.2166,863.2875,0.128941,-420.884193,-420.876207,-420.875263,-420.917078,28.193,-1540.165619708,-1549.374314283,-1558.264861795,-1433.532387829 -gdb_9741,CC1(OCCO1)C=O,3.78308,1.63134,1.55766,3.512,61.24,-0.2422,-0.0305,0.2117,884.4507,0.128564,-420.886641,-420.878556,-420.877612,-420.91978,28.498,-1541.7017617401,-1550.848332924,-1559.738880436,-1435.227917147 -gdb_9742,C1CCC(C1)(C=O)O,4.07553,1.47144,1.41276,2.3884,68.39,-0.2644,-0.0337,0.2308,955.7934,0.15379,-384.970246,-384.962318,-384.961373,-385.003159,29.641,-1730.497884534,-1741.520707628,-1751.596619641,-1610.7672848071 -gdb_9743,OC1(CCOC1)C=O,4.05822,1.49944,1.45229,1.4655,61.66,-0.2637,-0.04,0.2237,908.8094,0.13016,-420.887735,-420.880179,-420.879235,-420.920217,27.807,-1542.3882565861,-1551.866780031,-1560.757327543,-1435.50213858 -gdb_9744,CC1(CO)CC=CC1,3.14207,1.63957,1.48657,1.4729,75.02,-0.2356,0.0295,0.2651,966.8548,0.177192,-349.016731,-349.008427,-349.007482,-349.049049,32.105,-1896.000873248,-1908.565485955,-1919.827389978,-1762.7819675661 -gdb_9745,CC1(CO)CN=CO1,3.52422,1.68639,1.55296,0.5348,63.56,-0.2512,0.0183,0.2695,889.7035,0.142359,-401.016134,-401.008238,-401.007294,-401.04849,29.216,-1610.6888461821,-1620.842569311,-1630.326112828,-1496.986097909 -gdb_9746,CCC1(C)CC=CC1,3.55723,1.47542,1.39903,0.1426,82.17,-0.2342,0.0313,0.2656,1042.6584,0.200566,-313.092561,-313.084009,-313.083065,-313.125078,33.389,-2079.918113567,-2094.104837039,-2106.553360581,-1933.709144076 -gdb_9747,CCC1(C)CN=CO1,3.50559,1.62259,1.51428,1.9542,70.76,-0.2442,0.0283,0.2725,950.7639,0.165588,-365.092129,-365.083856,-365.082911,-365.124933,30.745,-1794.7096254861,-1806.4045107191,-1817.073418737,-1668.1730631451 -gdb_9748,CCC1(O)CC=CC1,3.764,1.50191,1.4085,1.3844,75.25,-0.2374,0.0307,0.2681,1000.4762,0.176642,-349.021746,-349.013342,-349.012397,-349.0543,32.382,-1899.147830883,-1911.6496926901,-1922.911596713,-1766.077017325 -gdb_9749,COC1(C)CC=CC1,3.66527,1.5623,1.48805,0.9897,75.57,-0.2374,0.0279,0.2653,972.6219,0.176537,-349.010128,-349.001798,-349.000854,-349.042547,31.883,-1891.857431321,-1904.405728794,-1915.668260326,-1758.701904048 -gdb_9750,COC1(C)CN=CO1,3.57342,1.75409,1.6329,2.4413,64.21,-0.2547,0.0244,0.2791,877.394,0.141682,-401.014611,-401.006652,-401.005708,-401.046885,29.167,-1609.7331499751,-1619.847340037,-1629.330883554,-1495.9789459641 -gdb_9751,OCC1(O)CC=CC1,3.49628,1.61947,1.49307,2.2533,68.15,-0.2356,0.0291,0.2647,925.1977,0.153709,-384.946682,-384.938661,-384.937717,-384.978944,30.736,-1715.7112624581,-1726.675727215,-1736.752266737,-1595.572154372 -gdb_9752,CC1(CO)CCC=C1,3.16107,1.61065,1.47255,1.6035,75.71,-0.2379,0.0161,0.2539,978.602,0.17725,-349.016525,-349.008088,-349.007144,-349.049125,32.219,-1895.871606394,-1908.352760404,-1919.615291936,-1762.82965825 -gdb_9753,CC1(CO)COC=N1,3.56583,1.65097,1.52339,1.9266,64.12,-0.2515,0.0116,0.2631,898.085,0.142722,-401.013469,-401.005624,-401.00468,-401.045797,28.983,-1609.016534697,-1619.202260785,-1628.685804302,-1495.296216172 -gdb_9754,CC1(CO)OCC=C1,3.40772,1.69593,1.54341,2.5514,69.13,-0.2349,0.0096,0.2445,913.9491,0.153274,-384.943735,-384.935663,-384.934718,-384.976027,30.453,-1713.861993435,-1724.794455233,-1734.870367246,-1593.741710619 -gdb_9755,CCC1(C)CCC=C1,3.08414,1.58501,1.44988,0.1472,83.02,-0.2347,0.0278,0.2625,1034.0367,0.200582,-313.092383,-313.083666,-313.082722,-313.12525,33.57,-2079.806416965,-2093.8896014521,-2106.338124994,-1933.817075624 -gdb_9756,CCC1(C)COC=N1,3.57246,1.57148,1.48086,1.3446,71.3,-0.2466,0.0248,0.2714,963.6098,0.165717,-365.087818,-365.07951,-365.078565,-365.120764,30.726,-1792.0044341871,-1803.6773566051,-1814.346264623,-1665.5569781241 -gdb_9757,CCC1(C)OCC=C1,3.39966,1.61746,1.5,1.3546,76.49,-0.2293,0.0194,0.2487,978.5952,0.17606,-349.018527,-349.009946,-349.009002,-349.051427,32.265,-1897.127879412,-1909.5186721261,-1920.781203658,-1764.274183968 -gdb_9758,CCC1(O)CCC=C1,3.78844,1.48093,1.39472,1.2123,76.22,-0.2448,0.016,0.2608,1013.6886,0.176633,-349.021748,-349.013132,-349.012188,-349.054604,32.624,-1899.149085901,-1911.5179158,-1922.780447332,-1766.267780061 -gdb_9759,COC1(C)CCC=C1,3.12274,1.7197,1.56078,0.9574,76.58,-0.2422,0.0163,0.2585,958.3728,0.176322,-349.010336,-349.001762,-349.000818,-349.043328,32.128,-1891.987953193,-1904.38313847,-1915.645670002,-1759.191988577 -gdb_9760,COC1(C)OCC=C1,3.47017,1.74257,1.61871,0.7881,69.38,-0.2495,0.0132,0.2627,904.6323,0.152315,-384.941654,-384.933417,-384.932473,-384.974085,30.573,-1712.5561472061,-1723.385070019,-1733.461609541,-1592.523088141 -gdb_9761,OCC1(O)CCC=C1,3.88414,1.5205,1.42211,2.2027,69.15,-0.2391,0.0264,0.2654,954.1057,0.153757,-384.946468,-384.93832,-384.937376,-384.978981,30.83,-1715.576975532,-1726.461746646,-1736.538286168,-1595.595372205 -gdb_9762,CC1(CCCC1)CO,2.88708,1.65067,1.45591,1.3366,76.94,-0.2631,0.0701,0.3332,1012.1329,0.200987,-350.221776,-350.212779,-350.211835,-350.255296,33.851,-2024.325836239,-2038.2326906971,-2050.681214239,-1878.490234603 -gdb_9763,CC1(CO)CCCO1,3.09132,1.65796,1.53545,2.7184,70.27,-0.244,0.0753,0.3193,958.716,0.177503,-386.153317,-386.144975,-386.144031,-386.185982,31.769,-1845.0339647591,-1857.574104615,-1868.836636147,-1711.776781028 -gdb_9764,CC1(CO)CCOC1,3.1764,1.62374,1.43725,1.7827,70.17,-0.2463,0.071,0.3173,976.2071,0.177325,-386.143089,-386.134491,-386.133547,-386.176116,32.03,-1838.615802707,-1850.995300259,-1862.2578317911,-1705.585777234 -gdb_9765,CC1(CO)COCO1,3.21545,1.69496,1.55542,1.6757,63.12,-0.2541,0.0826,0.3367,911.7197,0.153629,-422.075615,-422.067476,-422.066532,-422.10817,30.118,-1659.9420275921,-1670.831818778,-1680.9083583,-1539.730755971 -gdb_9766,CC1(OCCO1)CO,2.61452,2.1658,1.69022,1.8121,63.32,-0.2445,0.0787,0.3231,868.774,0.153372,-422.080093,-422.071946,-422.071002,-422.112483,30.354,-1662.752012894,-1673.6367840081,-1683.7133235301,-1542.437202288 -gdb_9767,CCC1(CCCC1)C,3.47009,1.39994,1.33238,0.0402,83.9,-0.2951,0.0718,0.3669,1108.7684,0.224451,-314.298441,-314.289284,-314.28834,-314.331855,35.109,-2208.7670465731,-2224.3512325881,-2237.98574814,-2049.7499908831 -gdb_9768,CCC1(C)CCCO1,3.0823,1.58321,1.48894,1.4087,77.59,-0.2382,0.0788,0.3171,1024.3627,0.200327,-350.22734,-350.218472,-350.217528,-350.260811,33.572,-2027.8172963151,-2041.8050994341,-2054.253622976,-1881.950946738 -gdb_9769,CCC1(C)CCOC1,3.49734,1.42359,1.38209,1.5098,76.97,-0.2448,0.0756,0.3203,1057.0689,0.200813,-350.218581,-350.209736,-350.208792,-350.252204,33.236,-2022.320944984,-2036.3231808101,-2048.771704352,-1876.5499767751 -gdb_9770,CCC1(C)COCO1,3.15395,1.64433,1.51532,1.1766,70.36,-0.2501,0.0822,0.3323,972.7256,0.176582,-386.150673,-386.14204,-386.141096,-386.183897,31.83,-1843.374830963,-1855.7323657001,-1866.994897232,-1710.4684247631 -gdb_9771,CCC1(OCCO1)C,2.707,1.99768,1.62038,0.8597,70.32,-0.2473,0.0839,0.3312,929.9237,0.176192,-386.157019,-386.148374,-386.14743,-386.189978,32.113,-1847.357003077,-1859.707007706,-1870.969539238,-1714.284306992 -gdb_9772,CCC1(CCCC1)O,3.63689,1.42497,1.35482,1.3079,77.22,-0.2581,0.0681,0.3261,1063.676,0.200803,-350.229944,-350.221092,-350.220148,-350.263489,33.873,-2029.451329751,-2043.449173014,-2055.897696556,-1883.63141584 -gdb_9773,CCC1(O)CCOC1,3.7735,1.47169,1.37284,1.7454,70.2,-0.2411,0.0613,0.3024,1010.589,0.176687,-386.148034,-386.139313,-386.138369,-386.181324,32.353,-1841.7188347121,-1854.021148657,-1865.283680189,-1708.853844106 -gdb_9774,CC1(CCCC1)OC,3.0482,1.66811,1.47802,1.001,77.6,-0.2447,0.0797,0.3244,1009.8247,0.20042,-350.217769,-350.208877,-350.207933,-350.251479,33.521,-2021.811407676,-2035.784150579,-2048.232674121,-1876.09503275 -gdb_9775,COC1(C)CCCO1,3.21127,1.74934,1.55705,0.5004,70.53,-0.2556,0.0858,0.3415,948.2129,0.176803,-386.153576,-386.145008,-386.144064,-386.186784,31.82,-1845.19648959,-1857.594812412,-1868.857343944,-1712.2800432461 -gdb_9776,COC1(C)CCOC1,3.49901,1.51118,1.48171,1.0289,70.38,-0.2425,0.0847,0.3272,985.6545,0.17683,-386.134928,-386.126368,-386.125424,-386.168321,31.683,-1833.4947017581,-1845.898044652,-1857.160576184,-1700.6943445791 -gdb_9777,C1CCC(C1)(CO)O,3.75443,1.45871,1.3818,2.1435,70.35,-0.2526,0.0646,0.3172,1002.2004,0.177772,-386.154689,-386.146264,-386.14532,-386.18756,32.226,-1845.8949071071,-1858.382963716,-1869.645495248,-1712.76699023 -gdb_9778,OCC1(O)CCOC1,3.49754,1.58651,1.43348,2.3877,63.11,-0.2436,0.0596,0.3032,940.0381,0.154033,-422.072856,-422.064681,-422.063737,-422.105651,30.519,-1658.2107302611,-1669.077931123,-1679.154470645,-1538.1500608 -gdb_9779,CC(C#C)C1(C)CC1,2.89015,1.56568,1.38601,0.5489,80.24,-0.2583,0.0534,0.3117,1031.3587,0.174714,-311.830634,-311.821424,-311.82048,-311.863868,34.98,-1915.899183638,-1927.8959007,-1939.158432232,-1783.5110998721 -gdb_9780,CC(C#C)C1(C)CO1,2.99314,1.75622,1.34866,1.725,72.86,-0.2537,0.0509,0.3046,979.2953,0.150571,-347.754791,-347.745768,-347.744824,-347.788285,33.346,-1731.9737857021,-1742.3101139501,-1752.386653472,-1612.863792376 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-gdb_9785,CC(C#N)C1(O)CC1,3.01467,1.61444,1.40093,4.9733,68.2,-0.2772,0.0333,0.3105,965.0221,0.140624,-363.863207,-363.8546,-363.853656,-363.896141,31.756,-1651.401630102,-1661.109821841,-1670.593365358,-1538.317605703 -gdb_9786,CC1(CC1)C(N)C#N,2.91442,1.8168,1.33375,2.731,71.65,-0.2677,0.028,0.2957,967.206,0.1537,-343.982816,-343.974098,-343.973154,-344.015777,32.367,-1714.1864155881,-1724.7135065721,-1734.790046094,-1594.3817697991 -gdb_9787,CC1(CC1)C(O)C#C,2.99328,1.5732,1.41034,1.3754,73.22,-0.2628,0.0318,0.2946,986.7435,0.151041,-347.753323,-347.744257,-347.743313,-347.786565,33.801,-1731.0526024901,-1741.3619478511,-1751.438487373,-1611.7844768961 -gdb_9788,CC1(CC1)C(O)C#N,2.92783,1.83991,1.3414,3.5384,67.86,-0.2939,0.0135,0.3074,946.6177,0.140957,-363.860817,-363.852274,-363.851329,-363.893586,31.553,-1649.9018835921,-1659.6502359071,-1669.133151915,-1536.7143202081 -gdb_9789,CC1(CN1)C(N)C#N,3.025,1.78311,1.34864,5.3377,68.02,-0.2593,0.0274,0.2867,946.7146,0.142481,-360.023277,-360.0148,-360.013856,-360.056012,31.398,-1590.971885893,-1600.761026293,-1610.24456981,-1477.402797037 -gdb_9790,CC1(CN1)C(O)C#C,3.13331,1.76469,1.34342,2.8208,69.55,-0.2564,0.0411,0.2975,950.6588,0.140554,-363.79932,-363.790851,-363.789907,-363.831858,32.113,-1611.311962619,-1621.1067506,-1630.590294117,-1497.979444656 -gdb_9791,CC1(CN1)C(O)C#N,3.15651,1.78835,1.35197,4.8254,64.55,-0.2757,0.0213,0.2969,924.4206,0.130267,-379.906936,-379.898835,-379.89789,-379.939299,29.988,-1530.237799819,-1539.3743308591,-1548.264250862,-1423.172841748 -gdb_9792,CC1(CO1)C(N)C#N,3.07721,1.80125,1.34978,5.298,64.34,-0.267,0.0199,0.2869,929.1146,0.129554,-379.904457,-379.896029,-379.895085,-379.937237,30.763,-1528.682205008,-1537.613540605,-1546.504088117,-1421.87891819 -gdb_9793,CC1(CO1)C(O)C#C,3.16779,1.78419,1.35069,1.7548,65.79,-0.2673,0.0324,0.2997,932.2422,0.12756,-383.680973,-383.672497,-383.671553,-383.713621,31.598,-1549.3190934911,-1558.220936165,-1567.1114836771,-1442.793165651 -gdb_9794,CC1(CO1)C(O)C#N,3.00379,1.88686,1.34056,3.9645,60.88,-0.2821,0.0048,0.2869,911.4321,0.116625,-399.782761,-399.774332,-399.773388,-399.815725,30.075,-1464.5878082391,-1472.629963583,-1480.92751509,-1364.63754721 -gdb_9795,NC(C#N)C1(N)CC1,3.06755,1.61424,1.43006,3.1927,68.29,-0.2464,0.0342,0.2806,950.6318,0.142817,-360.027714,-360.019122,-360.018178,-360.060511,31.95,-1593.756143326,-1603.473120191,-1612.956663708,-1480.225960028 -gdb_9796,NC(C#N)C1(O)CC1,3.03229,1.65215,1.40327,3.8609,64.87,-0.2717,0.0249,0.2966,939.9197,0.130109,-379.906246,-379.897806,-379.896862,-379.939165,31.008,-1529.804818609,-1538.728624098,-1547.61917161,-1423.088755542 -gdb_9797,NC1(CC1)C(O)C#N,3.05325,1.62311,1.43488,2.6875,64.91,-0.2581,0.0093,0.2674,933.4483,0.129918,-379.906189,-379.89772,-379.896776,-379.939033,31.218,-1529.769050596,-1538.674658324,-1547.565205836,-1423.005924354 -gdb_9798,OC(C#C)C1(O)CC1,3.12124,1.75026,1.35694,2.1503,66.15,-0.2517,0.022,0.2737,933.0647,0.127497,-383.678912,-383.670317,-383.669373,-383.711622,32.422,-1548.0257974421,-1556.8529665451,-1565.743514057,-1441.53877516 -gdb_9799,OC(C#N)C1(O)CC1,3.06808,1.6617,1.41945,4.3522,61.16,-0.2865,0.0127,0.2992,918.4259,0.117151,-399.783721,-399.775367,-399.774423,-399.816634,30.296,-1465.190216879,-1473.2794353981,-1481.576986905,-1365.2079528911 -gdb_9800,CC(C=O)C1(C)CC1,2.66309,1.60478,1.35527,2.6823,75.1,-0.2401,-0.0199,0.2202,1036.3628,0.174541,-349.007313,-348.998011,-348.997066,-349.041592,33.881,-1890.090993486,-1902.0293522111,-1913.291256234,-1758.102632953 -gdb_9801,CC(C=O)C1(C)CN1,2.89344,1.59384,1.30436,1.3594,71.7,-0.2426,-0.0296,0.213,1022.2616,0.163188,-365.046381,-365.037255,-365.036311,-365.080335,32.994,-1766.0023437541,-1777.16196381,-1787.831499337,-1640.187416763 -gdb_9802,CC(C=O)C1(C)CO1,2.98513,1.63726,1.29666,2.4459,67.94,-0.2457,-0.0243,0.2215,1001.0485,0.150544,-384.93255,-384.923504,-384.922559,-384.966622,32.227,-1706.84330527,-1717.164573302,-1727.240485315,-1587.839988474 -gdb_9803,CC(C=O)C1(O)CC1,2.92703,1.54416,1.33136,3.3481,68.18,-0.2371,-0.018,0.2191,1007.4641,0.150797,-384.933577,-384.924554,-384.923609,-384.96757,32.731,-1707.4877570131,-1717.823457752,-1727.899369765,-1588.434867006 -gdb_9804,CC1(CC1)C(O)C=O,3.48457,1.42835,1.37604,2.2508,68.24,-0.2642,-0.0373,0.2269,994.5048,0.151552,-384.93852,-384.929888,-384.928944,-384.97153,31.91,-1710.589534,-1721.1705907581,-1731.24713028,-1590.919802646 -gdb_9805,CC1(CN1)C(O)C=O,3.25363,1.60155,1.40555,3.6235,64.74,-0.246,-0.0331,0.2129,950.8542,0.140356,-400.97818,-400.969712,-400.968768,-401.01128,30.956,-1586.872369596,-1596.6671575771,-1606.150701094,-1473.636488019 -gdb_9806,CC1(CO1)C(O)C=O,3.34209,1.69179,1.2988,1.1211,60.83,-0.2672,-0.0436,0.2236,944.0571,0.127278,-420.861933,-420.853469,-420.852524,-420.895132,30.399,-1526.1972693681,-1535.106014641,-1543.995934644,-1419.761075315 -gdb_9807,CC1(CC1)N(C)C=O,3.31588,1.45425,1.37235,3.8553,72.51,-0.2382,0.0292,0.2673,1017.2519,0.164223,-365.077003,-365.06807,-365.067126,-365.110387,32.543,-1785.217924352,-1796.498653645,-1807.168189172,-1659.045317231 -gdb_9808,OC(C=O)C1(O)CC1,3.36526,1.61084,1.35324,1.8476,61.13,-0.2597,-0.0416,0.2181,936.3545,0.127806,-420.861889,-420.853561,-420.852617,-420.89465,30.777,-1526.1696589721,-1535.163745469,-1544.054292981,-1419.458615977 -gdb_9809,CC1(CC1)C(=O)C#C,3.56076,1.69113,1.26909,2.8056,72.73,-0.2603,-0.0569,0.2034,961.711,0.128005,-346.576599,-346.568209,-346.567264,-346.609515,30.885,-1620.499321888,-1629.4557578451,-1638.345677848,-1514.397590132 -gdb_9810,CC1(CC1)C(=O)C#N,3.56703,1.70146,1.27543,4.1643,67.37,-0.2907,-0.0843,0.2064,938.2275,0.117399,-362.677855,-362.669734,-362.66879,-362.710695,29.108,-1535.4342018481,-1543.6702574731,-1551.96780898,-1435.662153375 -gdb_9811,CC1(CN1)C(=O)C#C,3.60156,1.69489,1.27545,4.0287,68.86,-0.2518,-0.0631,0.1887,943.4911,0.116521,-362.610968,-362.602677,-362.601733,-362.644162,30.043,-1493.462007365,-1501.5913864601,-1509.888937967,-1393.912097078 -gdb_9812,CC1(CN1)C(=O)C#N,3.63273,1.70453,1.27572,4.6008,63.68,-0.2738,-0.0914,0.1824,920.9599,0.105852,-378.711559,-378.703533,-378.702589,-378.744746,28.281,-1407.9795938401,-1415.386082567,-1423.090638069,-1314.802664957 -gdb_9813,CC1(CO1)C(=O)C#C,3.20182,1.92494,1.32432,2.2706,64.87,-0.2647,-0.0669,0.1979,903.3007,0.103637,-382.496871,-382.488608,-382.487664,-382.529721,29.418,-1434.1360514871,-1441.39444809,-1449.099003592,-1341.107842237 -gdb_9814,CC1(CO1)C(=O)C#N,3.22156,1.94766,1.3361,4.0202,59.87,-0.2944,-0.0956,0.1987,878.5823,0.093007,-398.596642,-398.588665,-398.587721,-398.62932,27.658,-1348.139080582,-1354.687764506,-1361.799324003,-1261.380313751 -gdb_9815,C#CC(=O)C1(CC1)O,3.70362,1.70744,1.29222,2.4771,66.11,-0.2562,-0.0631,0.1932,918.9089,0.10398,-382.499752,-382.491556,-382.490612,-382.532508,29.885,-1435.9439049161,-1443.2443446221,-1450.948900124,-1342.8567098201 -gdb_9816,C1CC1(C(=O)C#N)O,3.72353,1.71312,1.29717,3.945,60.8,-0.2851,-0.0896,0.1955,896.973,0.093465,-398.600221,-398.592382,-398.591437,-398.632737,28.007,-1350.384935293,-1357.0202154591,-1364.131147447,-1263.5245120041 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-gdb_9821,CC1(CC1)C(=O)CO,3.76634,1.44708,1.15443,3.3881,69.01,-0.2642,-0.0232,0.241,1056.9621,0.151973,-384.949987,-384.941359,-384.940415,-384.983321,31.865,-1717.7851797031,-1728.368746497,-1738.445286019,-1598.318761265 -gdb_9822,CC1(CN1)C(=O)CO,3.57503,1.5108,1.18723,4.0101,65.17,-0.255,-0.0272,0.2278,1024.1362,0.140596,-400.988942,-400.980386,-400.979442,-401.022117,31.122,-1593.625621454,-1603.365188643,-1612.84873216,-1480.436803052 -gdb_9823,CC1(CO1)C(=O)CO,3.60849,1.52133,1.19969,2.8201,61.52,-0.2653,-0.0382,0.2271,1002.9774,0.127533,-420.870407,-420.861863,-420.860918,-420.903628,30.543,-1531.5147806341,-1540.373325187,-1549.2632451901,-1425.092391779 -gdb_9824,CCC(=O)C1(CC1)C,3.68464,1.42281,1.13917,2.5862,75.88,-0.2393,-0.0064,0.2329,1120.9038,0.175043,-349.025497,-349.016297,-349.015353,-349.059636,33.743,-1901.501617142,-1913.503981785,-1924.766513317,-1769.425405349 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-gdb_10165,COCC(C=O)C=O,2.64709,1.36047,0.93893,2.4192,63.35,-0.2576,-0.0506,0.2071,1197.5978,0.126301,-420.876647,-420.867301,-420.866357,-420.91201,30.537,-1535.4304367941,-1543.7857191291,-1552.676266641,-1430.3521722171 -gdb_10166,C(CO)C(C=O)C=O,2.56021,1.22826,0.88615,2.7305,63.5,-0.2565,-0.0581,0.1983,1244.4883,0.126612,-420.879851,-420.870359,-420.869415,-420.915784,31.159,-1537.44097563,-1545.704641651,-1554.595189163,-1432.720391183 -gdb_10167,C(CO)N(C=N)C=O,3.72418,1.36317,1.05921,1.2058,65.25,-0.2541,-0.0384,0.2157,1073.1092,0.130988,-417.082444,-417.074285,-417.073341,-417.115397,29.074,-1503.694796628,-1512.794304637,-1521.684852149,-1396.744045195 -gdb_10168,C(CO)N(C=O)C=O,3.1831,1.45871,1.14047,6.3917,60.17,-0.2464,-0.0307,0.2157,1031.9512,0.116862,-436.963547,-436.954776,-436.953832,-436.997634,29.507,-1441.35679755,-1449.183717307,-1457.481268814,-1341.855205456 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-gdb_10173,CN=C(COC)OC,2.62896,1.55865,1.15037,1.5176,71.3,-0.2444,0.0161,0.2605,1119.866,0.162672,-402.178196,-402.168016,-402.167072,-402.214452,33.845,-1712.0415898261,-1722.539187887,-1733.208723414,-1587.415164881 -gdb_10174,CCC(CCO)C#C,3.20592,1.06947,0.84636,0.998,77.21,-0.2576,0.0515,0.3091,1381.59,0.174324,-348.972263,-348.962128,-348.961184,-349.00744,35.973,-1868.096803036,-1879.5124467641,-1890.774978296,-1736.671945585 -gdb_10175,CCC(CCO)C#N,3.31751,1.06855,0.85207,3.0028,72.08,-0.2743,0.0325,0.3068,1355.7251,0.164052,-365.081449,-365.071638,-365.070693,-365.116574,33.897,-1788.0078293661,-1798.7376057571,-1809.406513775,-1662.9277154141 -gdb_10176,CCC(COC)C#C,2.89261,1.18992,0.88488,1.0148,78.24,-0.2578,0.0556,0.3134,1343.7674,0.174014,-348.965791,-348.95571,-348.954766,-349.001002,35.426,-1864.0355647881,-1875.4850940021,-1886.747625534,-1732.6320426431 -gdb_10177,CCC(COC)C#N,3.38465,1.14018,0.90307,4.473,72.92,-0.2693,0.0365,0.3058,1319.2987,0.163689,-365.073139,-365.063366,-365.062422,-365.108289,33.361,-1782.7932295761,-1793.546851309,-1804.216386836,-1657.7288033491 -gdb_10178,CCCC(CC)C#C,2.89185,1.08511,0.82959,0.7249,84.9,-0.2569,0.0574,0.3143,1455.1989,0.197733,-313.05088,-313.040508,-313.039564,-313.086413,37.273,-2053.762910938,-2066.80756803,-2079.256091572,-1909.446508591 -gdb_10179,CCCC(CC)C#N,3.27571,1.06378,0.85126,3.826,79.36,-0.3106,0.0355,0.3461,1420.4409,0.187563,-329.161984,-329.151995,-329.151051,-329.19718,35.122,-1974.8774995301,-1987.2733123161,-1999.128839853,-1836.7270006171 -gdb_10180,CCCC(CO)C#C,3.14054,1.07028,0.83462,1.5397,77.61,-0.2583,0.0464,0.3047,1398.3117,0.174668,-348.97391,-348.963939,-348.962995,-349.009054,35.661,-1869.130310359,-1880.648865563,-1891.911397095,-1737.6847451111 -gdb_10181,CCCC(CO)C#N,3.39619,1.05967,0.85156,3.2512,72.1,-0.282,0.0272,0.3091,1365.0256,0.164316,-365.083476,-365.073812,-365.072868,-365.118447,33.67,-1789.2797901091,-1800.101810323,-1810.77134585,-1664.1030397711 -gdb_10182,CCCC(NC)C#N,3.01161,1.12078,0.85514,4.5724,76.63,-0.2435,0.0307,0.2743,1380.3957,0.176185,-345.193135,-345.18325,-345.182306,-345.228356,34.466,-1845.820861045,-1857.392754514,-1868.655286046,-1714.0634238241 -gdb_10183,CCCC(OC)C#C,3.05127,1.1503,0.87624,0.8181,78.25,-0.262,0.0394,0.3014,1361.7114,0.173847,-348.965333,-348.955266,-348.954322,-349.000466,35.521,-1863.748165666,-1875.206480006,-1886.469011538,-1732.2956978191 -gdb_10184,CCCC(OC)C#N,3.09705,1.1482,0.87847,3.4228,73.14,-0.285,0.0193,0.3043,1337.342,0.163536,-365.072606,-365.062866,-365.061922,-365.107611,33.532,-1782.4587672791,-1793.233096809,-1803.902632336,-1657.3033522471 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-gdb_10189,CCOC(CC)C#N,2.11359,1.57357,0.95693,3.4203,73.08,-0.2825,0.0212,0.3036,1251.2589,0.163326,-365.078194,-365.068447,-365.067502,-365.113279,33.655,-1785.9652875711,-1796.735224538,-1807.404132556,-1660.860073259 -gdb_10190,CCOC(CN)C#N,2.1406,1.59104,0.96479,3.2958,69.5,-0.2511,0.0187,0.2698,1217.3125,0.152823,-381.120203,-381.110651,-381.109707,-381.155028,33.008,-1663.7221418081,-1673.725262777,-1683.801802299,-1544.831149123 -gdb_10191,CCOC(CO)C#C,2.81078,1.31378,1.0325,2.3703,71.07,-0.2542,0.0344,0.2886,1196.2577,0.150451,-384.888548,-384.878875,-384.87793,-384.923797,33.919,-1679.2316542521,-1689.159474141,-1699.235386154,-1560.966915549 -gdb_10192,CCOC(CO)C#N,2.61867,1.42359,1.0632,4.2575,65.74,-0.2834,0.0151,0.2985,1149.7728,0.140239,-400.998708,-400.989392,-400.988448,-401.033372,31.95,-1599.7538743481,-1609.016534697,-1618.500078214,-1487.499416847 -gdb_10193,CNC(CCO)C#N,2.45132,1.27262,0.87984,3.7795,69.01,-0.2413,0.0295,0.2709,1280.2984,0.152643,-381.109122,-381.099377,-381.098433,-381.144304,33.476,-1656.768714579,-1666.650726311,-1676.727265833,-1538.101742607 -gdb_10194,CNC(COC)C#N,2.32682,1.69242,1.12627,3.7363,68.95,-0.2384,0.0282,0.2666,1105.3877,0.152634,-381.103461,-381.093826,-381.092882,-381.138595,32.647,-1653.21638613,-1663.167423852,-1673.243963374,-1534.519293726 -gdb_10195,CNCC(NC)C#N,2.96963,1.20267,0.90178,4.7466,73.75,-0.2335,0.0325,0.266,1303.4457,0.16543,-361.231377,-361.221787,-361.220843,-361.266008,33.362,-1721.213888879,-1732.08171725,-1742.751252777,-1595.463595315 -gdb_10196,CNCC(OC)C#N,3.31614,1.18388,0.91559,2.693,69.69,-0.2349,0.0129,0.2478,1282.7533,0.152419,-381.106669,-381.097003,-381.096059,-381.141685,32.707,-1655.229435002,-1665.161019945,-1675.237559467,-1536.458296536 -gdb_10197,COC(CCO)C#C,3.10002,1.14289,0.87291,1.5572,70.71,-0.2582,0.0339,0.2921,1303.1873,0.150487,-384.885275,-384.875428,-384.874484,-384.920301,34.262,-1677.177817295,-1686.996450618,-1697.07299014,-1558.7731440851 -gdb_10198,COC(CCO)C#N,3.14921,1.14062,0.8751,2.8656,65.76,-0.2758,0.0136,0.2893,1278.8882,0.140159,-400.991887,-400.982376,-400.981432,-401.026751,32.274,-1595.4736354591,-1604.613931553,-1614.09747507,-1483.3446797581 -gdb_10199,COCC(CO)C#C,2.94098,1.2035,0.89282,2.0269,71.09,-0.2567,0.056,0.3128,1288.1222,0.150439,-384.884264,-384.874324,-384.87338,-384.919425,34.234,-1676.543405696,-1686.3036806821,-1696.380220204,-1558.223446201 -gdb_10200,COCC(CO)C#N,3.52015,1.13507,0.90291,4.0326,65.68,-0.2749,0.0278,0.3026,1265.074,0.140469,-400.993795,-400.984372,-400.983428,-401.028625,31.885,-1596.670922631,-1605.8664395171,-1615.349983034,-1484.520631624 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-gdb_10221,CCC(CO)CCO,2.18979,1.1781,0.82374,1.3619,75.07,-0.2574,0.0787,0.3361,1434.8449,0.198183,-387.332963,-387.322298,-387.321354,-387.369167,37.301,-1957.4208266591,-1970.280368596,-1982.728892138,-1813.013435507 -gdb_10222,CCC(CO)COC,3.01304,1.14721,0.88504,3.0105,75.67,-0.2454,0.0781,0.3235,1374.1126,0.198651,-387.33207,-387.321817,-387.320873,-387.367579,36.132,-1956.860461122,-1969.9785367671,-1982.427060309,-1812.016951215 -gdb_10223,CCC(COC)OC,3.18852,1.14897,0.89955,1.278,76.33,-0.2408,0.0879,0.3287,1366.3997,0.197318,-387.323778,-387.313155,-387.312211,-387.359818,36.466,-1951.6571564941,-1964.543053809,-1976.991577351,-1807.1468538661 -gdb_10224,CCCC(CC)CC,2.13179,1.15032,0.81106,0.0469,89.28,-0.2945,0.0909,0.3854,1561.9638,0.244963,-315.490766,-315.479656,-315.478712,-315.527417,39.853,-2329.110095084,-2345.24586151,-2360.066369072,-2158.7533242551 -gdb_10225,CCCC(CC)CO,3.10496,0.97758,0.79539,1.4413,82.41,-0.2628,0.0764,0.3392,1532.415,0.221543,-351.41203,-351.401132,-351.400187,-351.448574,38.557,-2143.3693136111,-2157.8603789481,-2171.494266991,-1986.0603374191 -gdb_10226,CCCC(CC)OC,3.1524,1.05922,0.84411,0.9815,82.5,-0.2423,0.0849,0.3272,1475.018,0.220813,-351.409304,-351.398339,-351.397395,-351.445852,38.346,-2141.6587240771,-2156.1077463111,-2169.742261863,-1984.3522579211 -gdb_10227,CCCC(CO)CO,2.27516,1.15617,0.81931,2.0082,74.97,-0.2533,0.0722,0.3254,1447.8911,0.198345,-387.33615,-387.325576,-387.324632,-387.372143,37.225,-1959.420697842,-1972.3373430981,-1984.78586664,-1814.8809022911 -gdb_10228,CCCC(CO)OC,2.70088,1.17451,0.91679,2.117,75.17,-0.2492,0.0741,0.3233,1363.3704,0.198118,-387.334314,-387.323928,-387.322983,-387.370234,36.409,-1958.2685913181,-1971.3032082661,-1983.7511042991,-1813.68298761 -gdb_10229,CCC(CC)OCC,1.80057,1.68339,0.9445,0.8824,82.47,-0.2409,0.0836,0.3245,1350.6547,0.220738,-351.414771,-351.403857,-351.402913,-351.451377,38.416,-2145.08931578,-2159.570340973,-2173.204856525,-1987.819245146 -gdb_10230,CCOC(CC)CO,2.094,1.49798,1.00297,2.1241,75.21,-0.2482,0.0743,0.3225,1277.7389,0.198085,-387.339668,-387.329343,-387.328399,-387.375499,36.466,-1961.6282745041,-1974.701169501,-1987.149693043,-1816.986822495 -gdb_10231,CCOC(CO)CO,2.76268,1.35522,1.14917,2.1676,68,-0.25,0.0717,0.3216,1155.0927,0.175873,-423.26334,-423.253808,-423.252863,-423.29787,34.124,-1777.3985347031,-1789.1913113401,-1800.453215363,-1645.0556315851 -gdb_10232,COC(CO)CCO,2.73771,1.16772,0.91252,2.1473,67.73,-0.2487,0.0692,0.3179,1305.0978,0.174844,-423.254516,-423.244375,-423.243431,-423.290238,35.126,-1771.8613952871,-1783.272018943,-1794.534550475,-1640.266482897 -gdb_10233,COCC(CO)CO,3.12132,1.15676,0.89146,4.1959,68.58,-0.2441,0.07,0.314,1308.977,0.175184,-423.252644,-423.242627,-423.241683,-423.287799,34.879,-1770.686698439,-1782.175133211,-1793.437664743,-1638.735988446 -gdb_10234,COCC(CO)OC,3.28877,1.15589,0.90314,2.4836,68.93,-0.2549,0.0806,0.3355,1304.7017,0.174463,-423.247169,-423.237036,-423.236092,-423.282694,34.709,-1767.251086664,-1778.6667303921,-1789.929261924,-1635.5325550011 -gdb_10235,C(CO)C(CO)CO,2.29584,1.15321,0.81764,1.4887,67.56,-0.2556,0.0664,0.322,1386.6392,0.175084,-423.256771,-423.246479,-423.245535,-423.292522,35.87,-1773.2764280821,-1784.592297879,-1795.854829411,-1641.699713453 -gdb_10236,CC(=O)C(C#C)C#C,2.35334,1.99113,1.19855,2.48,69.49,-0.2501,-0.0262,0.224,991.0232,0.102069,-345.344604,-345.335485,-345.334541,-345.379141,31.824,-1475.262991347,-1481.984867755,-1489.689423257,-1383.549413452 -gdb_10237,CC(=O)C(C#C)C#N,2.204,1.95137,1.33323,2.8679,64.58,-0.2708,-0.0492,0.2216,942.4754,0.091916,-361.451461,-361.44274,-361.441796,-361.485542,29.678,-1393.712549216,-1399.794993953,-1406.90655345,-1308.090201184 -gdb_10238,CC(=O)C(C#N)C#N,2.2285,1.94397,1.34424,1.9575,59.9,-0.2969,-0.0705,0.2264,920.4764,0.081285,-377.552762,-377.544317,-377.543373,-377.587058,27.784,-1308.675667081,-1314.042124049,-1320.560687541,-1229.565607451 -gdb_10239,NC(=[NH2+])[C-](C#C)C#N,2.35819,2.17116,1.13438,6.2152,73.54,-0.2048,-0.0151,0.1896,972.2505,0.095036,-357.643536,-357.635115,-357.634171,-357.675999,31.041,-1353.366230552,-1359.63630048,-1366.747859977,-1266.368382792 -gdb_10240,NC(=[NH2+])[C-](C#N)C#N,2.40049,2.18,1.14584,7.6934,66.86,-0.2329,-0.0319,0.201,944.3666,0.084863,-373.750386,-373.742326,-373.741382,-373.782735,28.883,-1271.811395858,-1277.418816282,-1283.937379774,-1191.119386039 -gdb_10241,C#CC(C#C)C(=O)N,2.29508,2.03024,1.27576,3.3424,65.77,-0.249,0.0124,0.2614,943.9797,0.092306,-361.418214,-361.409491,-361.408547,-361.451912,31.165,-1372.849757493,-1378.930947212,-1386.042506709,-1286.987073514 -gdb_10242,CC(=O)C(C=O)C#C,2.48448,1.87158,1.20389,1.4723,65.46,-0.2561,-0.0594,0.1967,982.1708,0.102314,-382.528456,-382.519515,-382.518571,-382.562527,30.59,-1453.9559232521,-1460.788868753,-1468.493424255,-1361.693902491 -gdb_10243,NC(=O)C(C=O)C#C,2.64602,1.95081,1.17472,1.7283,61.31,-0.2601,-0.0553,0.2047,950.6814,0.092667,-398.601739,-398.593404,-398.592459,-398.634932,29.493,-1351.337493955,-1357.661529657,-1364.772461645,-1264.901894259 -gdb_10244,CC(=N)N(C=N)C=O,2.67771,1.95271,1.20948,2.7901,66.61,-0.2625,-0.0269,0.2356,968.9898,0.118482,-396.011151,-396.002837,-396.001893,-396.044313,29.039,-1447.02947891,-1455.14317028,-1463.440721787,-1346.843274497 -gdb_10245,CC(=N)N(C=O)C=O,3.22644,1.73432,1.15692,6.0345,62.14,-0.255,-0.0411,0.214,975.0861,0.105308,-415.896473,-415.888126,-415.887182,-415.9299,28.515,-1387.338940303,-1394.543371132,-1402.247926634,-1294.056589908 -gdb_10246,CC(=O)N(C=N)C=N,2.56328,1.97417,1.41779,4.3223,67.73,-0.2447,-0.0216,0.2231,919.532,0.117148,-396.001656,-395.992915,-395.991971,-396.035767,29.856,-1441.0712809551,-1448.917025982,-1457.214577489,-1341.4805825831 -gdb_10247,CC(=O)N(C=N)C=O,3.19348,1.75501,1.14894,2.8041,62.34,-0.2596,-0.04,0.2196,977.0863,0.105413,-415.900481,-415.892058,-415.891113,-415.934323,28.546,-1389.853996375,-1397.01073652,-1404.714664513,-1296.832062215 -gdb_10248,CC(=O)N(C=O)C=O,3.28561,1.73118,1.14188,4.488,57.34,-0.2626,-0.05,0.2125,962.48,0.092533,-435.796744,-435.788247,-435.787303,-435.832599,27.849,-1337.029033737,-1343.2507854721,-1350.362344969,-1252.007839327 -gdb_10249,C(=N)N(C=O)C(=N)N,2.71583,2.0664,1.19488,3.1393,63.19,-0.2432,-0.0316,0.2116,939.55,0.108209,-412.076264,-412.068529,-412.067585,-412.108582,28.172,-1339.284301083,-1346.872139911,-1354.576695413,-1244.945853041 -gdb_10250,C(=O)N(C=O)C(=N)N,3.24593,1.68581,1.21274,4.1668,58.12,-0.264,-0.0497,0.2143,939.6972,0.094808,-431.956891,-431.948869,-431.947925,-431.989792,27.956,-1276.647607721,-1283.166798722,-1290.278358219,-1189.412561559 -gdb_10251,C(=N)N(C=N)C(=O)N,2.72066,2.09592,1.18389,1.687,63.23,-0.259,-0.024,0.235,942.6024,0.10853,-412.090474,-412.082683,-412.081739,-412.122873,28.108,-1348.201203973,-1355.753902297,-1363.458457799,-1253.91358416 -gdb_10252,C(=N)N(C=O)C(=O)N,2.72561,2.09724,1.18525,3.2406,58.24,-0.2678,-0.0384,0.2294,923.05,0.09603,-431.987503,-431.979878,-431.978934,-432.019799,27.187,-1295.856913229,-1302.625225303,-1309.7367848,-1208.242224122 -gdb_10253,C(=O)N(C=O)C(=O)N,3.32207,1.75251,1.17727,5.3061,53.61,-0.2648,-0.0507,0.2141,923.8636,0.082512,-451.863514,-451.855572,-451.854628,-451.89638,27.181,-1230.323638323,-1236.0044773,-1242.523040792,-1149.804193479 -gdb_10254,CC(C)C(C#C)C#C,2.15572,2.01053,1.09254,0.602,79.34,-0.2603,0.0336,0.294,1095.7846,0.149826,-310.604445,-310.594878,-310.593934,-310.638237,35.326,-1774.306170351,-1784.3017612121,-1794.378300734,-1655.639198379 -gdb_10255,CC(C)C(C#C)C#N,2.1775,2.02108,1.10096,3.8152,74.19,-0.2848,0.0134,0.2982,1069.7361,0.13956,-326.711852,-326.702639,-326.701695,-326.745538,33.205,-1693.1008581701,-1702.429406964,-1711.912950481,-1580.7447442111 -gdb_10256,CC(C)C(C#N)C#N,2.17774,2.04875,1.10851,4.5407,69.23,-0.3347,-0.0092,0.3255,1044.5112,0.129246,-342.815671,-342.806819,-342.805875,-342.849124,31.187,-1609.6440436971,-1618.3099429871,-1627.200490499,-1503.5190941081 -gdb_10257,CC(O)C(C#C)C#C,2.17432,2.07749,1.11263,0.9529,72.43,-0.2589,0.0255,0.2844,1042.9013,0.126583,-346.532477,-346.523305,-346.522361,-346.56591,33.759,-1592.81236979,-1601.278093709,-1610.168641221,-1487.035060187 -gdb_10258,CC(O)C(C#C)C#N,2.22444,2.05769,1.11835,4.8004,67.05,-0.2863,0.0138,0.3001,1021.4613,0.115717,-362.635333,-362.62622,-362.625276,-362.669038,32.152,-1508.7512641501,-1516.364830847,-1524.662382354,-1409.522010962 -gdb_10259,CN(C)C(C#C)C#N,2.27081,2.1261,1.14555,3.8985,71.46,-0.2414,-0.0023,0.2391,1020.9438,0.127869,-342.733807,-342.724837,-342.723893,-342.767185,32.034,-1558.273646921,-1566.865500149,-1575.756047661,-1452.101634157 -gdb_10260,CN(C)C(C#N)C#N,2.41981,1.87209,1.32689,4.0421,65.85,-0.2617,-0.0204,0.2413,959.1693,0.117587,-358.84018,-358.831427,-358.830483,-358.873494,30.222,-1476.419490434,-1484.2583328621,-1492.555884369,-1376.584691061 -gdb_10261,CC(C)C(C=O)C#C,2.06069,2.01156,1.08212,2.4388,74.88,-0.2506,-0.0312,0.2193,1098.6881,0.149803,-347.785584,-347.775962,-347.775018,-347.820213,34.155,-1751.296670339,-1761.2571206961,-1771.333660218,-1632.8988997281 -gdb_10262,CC(C)C(C=O)C#N,2.0943,2.02038,1.09042,3.2453,69.58,-0.2759,-0.0527,0.2232,1070.7486,0.139524,-363.891617,-363.882343,-363.881399,-363.926163,32.115,-1669.2291607921,-1678.5188040281,-1688.002347545,-1557.156680901 -gdb_10263,CC(O)C(C=O)C#C,2.26317,1.79066,1.26813,3.0948,67.08,-0.2535,-0.0334,0.2201,1008.3858,0.126389,-383.71275,-383.703435,-383.702491,-383.747488,32.693,-1569.2594469841,-1577.634809607,-1586.525357119,-1464.045012954 -gdb_10264,CC(O)C(C=O)C#N,2.19674,2.00432,1.10239,3.3365,62.79,-0.2788,-0.0592,0.2196,1022.984,0.115786,-399.814492,-399.805429,-399.804485,-399.848983,30.986,-1484.499296318,-1492.143610956,-1500.441162463,-1385.507241532 -gdb_10265,CN(C)C(C=O)C#C,2.58102,1.70826,1.29362,2.6396,70.59,-0.233,-0.0305,0.2026,1008.675,0.138226,-363.812567,-363.803181,-363.802237,-363.846633,32.983,-1619.624574342,-1628.84393657,-1638.327480087,-1507.250890131 -gdb_10266,CN(C)C(C=O)C#N,2.64403,1.70949,1.30952,4.7012,65.66,-0.2525,-0.0502,0.2022,983.1499,0.127863,-379.918785,-379.909704,-379.90876,-379.95272,31.059,-1537.67315396,-1546.19472618,-1555.085273692,-1431.594640037 -gdb_10267,CC(C)C(C=O)C=O,1.99209,1.96804,1.07393,3.4218,70.01,-0.2532,-0.0574,0.1958,1104.2129,0.149658,-384.960606,-384.950968,-384.950023,-384.995846,33.047,-1724.448697774,-1734.3984804781,-1744.474392491,-1606.17831149 -gdb_10268,CC(C)N(C=N)C=O,2.26754,1.77254,1.27405,2.0156,71.75,-0.2526,-0.0204,0.2322,1043.2931,0.153144,-381.157051,-381.148039,-381.147094,-381.190901,32.112,-1686.8445934401,-1697.186569269,-1707.262481282,-1567.34177948 -gdb_10269,CC(C)N(C=O)C=O,2.99913,1.45051,1.24578,5.9683,66.87,-0.2484,-0.0344,0.214,1047.9436,0.139789,-401.042569,-401.033519,-401.032575,-401.076441,31.545,-1627.277046597,-1636.7066243401,-1646.190167857,-1514.525601968 -gdb_10270,CC(O)C(C=O)C=O,2.39159,1.62315,1.23971,1.9686,62.14,-0.254,-0.0546,0.1994,1021.5279,0.126063,-420.884737,-420.875244,-420.874299,-420.920519,31.882,-1540.506984604,-1548.7700231161,-1557.659943119,-1435.6916462981 -gdb_10271,CN(C)C(C=O)C=O,2.7149,1.62774,1.28947,2.0978,65.73,-0.2167,-0.0429,0.1738,1005.2112,0.138148,-400.991541,-400.982245,-400.981301,-401.02561,31.97,-1595.256517345,-1604.531727874,-1614.015271391,-1482.628691989 -gdb_10272,CN=C(C#N)N(C)C,2.69895,1.83302,1.12141,2.9616,75.91,-0.2294,-0.0371,0.1924,1062.1225,0.140344,-360.050304,-360.040631,-360.039687,-360.08485,32.549,-1607.931571636,-1616.970211272,-1626.453754789,-1495.498901579 -gdb_10273,CN=C(C=O)N(C)C,2.94881,1.65845,1.11508,2.5451,74.85,-0.2233,-0.0605,0.1629,1084.7957,0.150911,-381.113688,-381.104006,-381.103062,-381.14822,33.201,-1659.6339206731,-1669.555465472,-1679.632004994,-1540.559067851 -gdb_10274,CC(=O)C(=NC)NC,2.3596,1.96777,1.09478,2.3986,73.63,-0.2246,-0.0448,0.1798,1094.3817,0.150995,-381.139023,-381.12896,-381.128016,-381.174884,34.13,-1675.531861188,-1685.214325058,-1695.29086458,-1557.290967827 -gdb_10275,CNC(=NC)C(=O)N,2.48065,1.96832,1.11273,1.9995,69.56,-0.2227,-0.0171,0.2056,1055.3517,0.141139,-397.215395,-397.205729,-397.204785,-397.250562,33.415,-1574.851807192,-1583.894211882,-1593.377755399,-1462.552796552 -gdb_10276,CNC(=[NH+]C)C([O-])=O,2.45191,1.94395,1.09939,8.705,65.36,-0.2225,-0.0307,0.1918,1049.1304,0.129567,-417.093603,-417.084606,-417.083662,-417.127597,30.867,-1510.697169559,-1519.2708250261,-1528.161372538,-1404.399654995 -gdb_10277,CC(=O)C(CO)C#C,2.4398,1.86636,1.12834,3.0178,67,-0.2518,-0.0327,0.2191,1034.5803,0.127205,-383.723284,-383.714219,-383.713274,-383.757452,32.217,-1575.86962679,-1584.401866663,-1593.291786666,-1470.29751263 -gdb_10278,CC(=O)C(CO)C#N,2.65509,1.69087,1.09139,1.6031,61.86,-0.2705,-0.0421,0.2284,1041.8644,0.116114,-399.825893,-399.816797,-399.815853,-399.860683,30.85,-1491.6535264271,-1499.277133268,-1507.574684775,-1392.849096832 -gdb_10279,CCC(C#C)C(C)=O,2.5237,1.66602,1.08407,2.1028,73.98,-0.2432,-0.0176,0.2255,1120.1355,0.149719,-347.797945,-347.78818,-347.787236,-347.833171,34.326,-1759.0533090881,-1768.9240256581,-1779.00056518,-1641.0301613501 -gdb_10280,CCC(C#C)C(N)=O,2.5071,1.75995,1.08603,3.0158,70.74,-0.2436,0.029,0.2725,1081.9664,0.139925,-363.871978,-363.862583,-363.861639,-363.906594,33.679,-1656.9055115411,-1666.119226188,-1675.602769705,-1544.8769572801 -gdb_10281,CCC(C#N)C(C)=O,2.56717,1.68468,1.08171,2.101,69.08,-0.2674,-0.0355,0.232,1096.7754,0.139431,-363.90541,-363.896018,-363.895074,-363.940455,32.239,-1677.884392429,-1687.0999896031,-1696.58353312,-1566.125039529 -gdb_10282,CCC(C#N)C(N)=O,2.5531,1.7643,1.0952,0.5797,65.73,-0.2667,0.0102,0.2769,1056.9535,0.129717,-379.979288,-379.970294,-379.96935,-380.013519,31.566,-1575.639330987,-1584.2154964901,-1593.106044002,-1469.746559728 -gdb_10283,C[NH2+]C(C#C)C([O-])=O,2.43381,1.88031,1.12359,5.009,63.52,-0.2559,0.0099,0.2658,1025.1517,0.117436,-399.785269,-399.776731,-399.775787,-399.818738,30.251,-1466.1616008111,-1474.1353576741,-1482.432909181,-1366.5282318271 -gdb_10284,CNC(C#N)C(C)=O,2.67905,1.65178,1.1856,2.7425,66.06,-0.2483,-0.0435,0.2048,1043.9454,0.128301,-379.939295,-379.930016,-379.929071,-379.973716,31.572,-1550.54336355,-1558.940688988,-1567.830608991,-1444.769819001 -gdb_10285,CNC(C#N)C(N)=O,2.71405,1.68638,1.20151,3.0603,62.46,-0.2444,-0.007,0.2374,1008.0644,0.118245,-396.010625,-396.001642,-396.000698,-396.044753,31.055,-1446.699409176,-1454.393297025,-1462.690848532,-1347.119378457 -gdb_10286,COC(C#C)C(C)=O,2.19044,1.8957,1.31016,1.5602,67.68,-0.2396,-0.0311,0.2085,1001.6533,0.125664,-383.704926,-383.69529,-383.694346,-383.740101,32.729,-1564.3498165681,-1572.5237488021,-1581.414296314,-1459.4096039711 -gdb_10287,COC(C#C)C(N)=O,2.22061,1.98385,1.29091,2.8853,63.92,-0.2402,0.0082,0.2483,977.1124,0.116005,-399.778602,-399.769495,-399.768551,-399.812497,32.013,-1461.9779983081,-1469.5947025501,-1477.892254057,-1362.6119481581 -gdb_10288,COC(C#N)C(C)=O,2.60261,1.79706,1.15005,2.7748,62.82,-0.2696,-0.0377,0.2319,1024.798,0.115137,-399.808909,-399.799681,-399.798737,-399.843671,30.714,-1480.9959135711,-1488.536689224,-1496.834240731,-1382.173913724 -gdb_10289,COC(C#N)C(N)=N,2.65332,1.67988,1.28453,4.3931,63.69,-0.2547,-0.0043,0.2504,989.5961,0.118031,-395.981176,-395.972357,-395.971413,-396.014916,30.796,-1428.219896635,-1436.01669596,-1444.314247467,-1328.396392424 -gdb_10290,COC(C#N)C(N)=O,2.19029,2.02437,1.28751,5.3554,58.89,-0.2624,-0.0123,0.25,957.8899,0.105562,-415.883087,-415.874287,-415.873343,-415.917103,30.018,-1378.939104829,-1385.859274081,-1393.563829583,-1286.0263572351 -gdb_10291,NC(=O)C(CO)C#C,2.62172,1.87341,1.13442,4.4967,63.86,-0.2528,0.0124,0.2652,996.7847,0.117534,-399.798652,-399.790089,-399.789145,-399.831983,31.275,-1474.559553758,-1482.517622896,-1490.815174403,-1374.839588532 -gdb_10292,NC(=O)C(CO)C#N,2.63286,1.76794,1.10826,1.8551,58.64,-0.2713,0.004,0.2753,1001.9421,0.106337,-415.899787,-415.891063,-415.890119,-415.933796,30.231,-1389.418505129,-1396.386365065,-1404.090920567,-1296.501364972 -gdb_10293,[NH3+]CC(C#C)C([O-])=O,2.62058,1.85249,1.13088,6.3031,63.11,-0.253,0.0216,0.2746,1004.7084,0.118144,-399.794197,-399.785921,-399.784977,-399.827098,30.074,-1471.7640011631,-1479.9021653841,-1488.1997168911,-1371.7742070671 -gdb_10294,NCC(C#N)C(N)=O,2.5989,1.7829,1.09952,1.0374,62.1,-0.254,0.0098,0.2638,1026.2034,0.118971,-396.020849,-396.011945,-396.011001,-396.054947,31.083,-1453.115061192,-1460.8585222521,-1469.156073759,-1353.516205203 -gdb_10295,[NH3+]CC(C#N)C([O-])=O,8.53976,0.35784,0.34407,7.0253,62.28,-0.2791,-0.0446,0.2344,2975.3783,0.09901,-415.913664,-415.900539,-415.899595,-415.96373,36.4,-1398.126447522,-1402.3326403491,-1410.037195851,-1315.2852193781 -gdb_10296,CC(C)C(CO)C#C,2.10348,1.72104,1.21222,1.3248,76.52,-0.2607,0.0532,0.3139,1107.517,0.173959,-348.972911,-348.962814,-348.96187,-349.0076,36.563,-1868.5034288681,-1879.942917938,-1891.20544947,-1736.7723470251 -gdb_10297,CC(C)C(CO)C#N,2.55695,1.58532,1.03734,3.4494,71.68,-0.2813,0.0282,0.3095,1146.594,0.163984,-365.082627,-365.073051,-365.072107,-365.116929,34.258,-1788.7470349681,-1799.6242759741,-1810.293811501,-1663.1504811091 -gdb_10298,CC(O)C(CO)C#C,2.28019,1.80189,1.23512,1.8289,69.38,-0.2573,0.0367,0.294,1038.017,0.151283,-384.902496,-384.89299,-384.892045,-384.936804,34.636,-1687.984149784,-1698.016763676,-1708.092675689,-1569.128925112 -gdb_10299,CC(O)C(CO)C#N,2.72307,1.49199,1.20673,2.4026,64.27,-0.2754,0.0194,0.2949,1055.3434,0.140393,-401.010417,-401.001081,-401.000137,-401.044467,33.01,-1607.1013772291,-1616.351487398,-1625.835030915,-1494.461629202 -gdb_10300,CCC(C#C)C(C)C,2.40266,1.58732,1.02234,0.5918,84.23,-0.2582,0.0556,0.3138,1227.0783,0.197438,-313.050924,-313.04067,-313.039725,-313.0857,37.81,-2053.790521334,-2066.909224488,-2079.357120521,-1908.999094674 -gdb_10301,CCC(C#C)C(C)O,2.60438,1.48004,1.18843,1.187,76.7,-0.2583,0.0445,0.3028,1133.6703,0.174059,-348.980822,-348.970914,-348.96997,-349.015109,36.354,-1873.467652567,-1885.0257408381,-1896.28827237,-1741.4843121061 -gdb_10302,CCC(C#N)C(C)C,2.45907,1.58781,1.02949,3.9094,78.93,-0.3103,0.0372,0.3475,1201.0387,0.187169,-329.160863,-329.150921,-329.149977,-329.195568,35.745,-1974.174061941,-1986.59936765,-1998.454895187,-1835.715456109 -gdb_10303,CCC(C#N)C(C)O,2.6705,1.48335,1.19735,3.0451,71.54,-0.2818,0.028,0.3097,1109.2219,0.163679,-365.089448,-365.079822,-365.078877,-365.123724,34.38,-1793.027273857,-1803.873139413,-1814.542047431,-1667.414404764 -gdb_10304,CCC(C#N)N(C)C,2.2145,1.75103,1.24713,3.3692,75.63,-0.2338,0.0329,0.2667,1089.331,0.175667,-345.190043,-345.180226,-345.179282,-345.224536,34.754,-1843.880603217,-1855.495167298,-1866.75769883,-1711.6663394441 -gdb_10305,CN(C)C(CN)C#N,2.20527,1.79282,1.26348,3.4859,72.13,-0.2355,0.0301,0.2656,1055.7727,0.165093,-361.232458,-361.222832,-361.221888,-361.266686,34.109,-1721.892226108,-1732.737464155,-1743.406999682,-1595.889046417 -gdb_10306,CN(C)C(CO)C#N,2.32669,1.93804,1.25463,4.7357,69.03,-0.2497,0.022,0.2716,1013.7067,0.152666,-381.108212,-381.099011,-381.098067,-381.142312,32.682,-1656.197681389,-1666.4210580171,-1676.497597539,-1536.851744679 -gdb_10307,CNC(C#N)C(C)C,2.42403,1.67957,1.059,3.0217,75.99,-0.2468,0.0315,0.2783,1158.4078,0.175927,-345.19789,-345.188039,-345.187095,-345.232383,35.096,-1848.80466634,-1860.397895115,-1871.660426647,-1716.590402567 -gdb_10308,CNC(C#N)C(C)N,2.45584,1.68447,1.06892,4.2174,72.67,-0.2453,0.0394,0.2847,1132.0409,0.16495,-361.24024,-361.230429,-361.229485,-361.274774,34.762,-1726.775501146,-1737.504650028,-1748.174185555,-1600.964339209 -gdb_10309,CNC(C#N)C(C)O,2.46735,1.69082,1.0667,4.1884,68.89,-0.2514,0.0312,0.2826,1113.865,0.152253,-381.121234,-381.111581,-381.110637,-381.155643,33.961,-1664.369103587,-1674.308846147,-1684.385385669,-1545.217067158 -gdb_10310,COC(C#C)C(C)C,2.39345,1.7488,1.07547,0.8016,77.57,-0.2621,0.0381,0.3002,1148.1266,0.173344,-348.966201,-348.956143,-348.955199,-349.000779,36.19,-1864.292843478,-1875.756805399,-1887.019336931,-1732.492108136 -gdb_10311,COC(C#C)C(C)O,2.45499,1.76642,1.09148,0.6394,70.56,-0.2623,0.0387,0.301,1098.9195,0.149473,-384.88907,-384.87909,-384.878146,-384.923753,35.185,-1679.5592139501,-1689.2943885761,-1699.370928098,-1560.939305153 -gdb_10312,COC(C#N)C(C)C,2.43137,1.75142,1.0829,3.2431,72.44,-0.2848,0.0188,0.3036,1123.1566,0.163022,-365.073763,-365.064015,-365.063071,-365.108236,34.209,-1783.184795192,-1793.95410465,-1804.623640177,-1657.695545372 -gdb_10313,COC(C#N)C(C)N,2.47655,1.74787,1.09404,4.3617,69.12,-0.253,0.0274,0.2804,1097.0902,0.152029,-381.116159,-381.10642,-381.105475,-381.150682,33.927,-1661.184495412,-1671.070272198,-1681.146184211,-1542.103995009 -gdb_10314,COC(C#N)C(C)O,2.49486,1.76967,1.10054,3.867,65.5,-0.2852,0.0196,0.3048,1073.5884,0.139124,-400.996669,-400.986974,-400.98603,-401.031281,33.23,-1598.474383497,-1607.499217935,-1616.982761452,-1486.187295528 -gdb_10315,CC(=O)C(CO)C=O,2.5141,1.66913,1.13424,1.9829,62.55,-0.2536,-0.0479,0.2057,1048.7719,0.126485,-420.897783,-420.888391,-420.887447,-420.932545,31.773,-1548.6934670181,-1557.0198839391,-1565.910431451,-1443.2380695321 -gdb_10316,CCC(C=O)C(C)=O,2.43386,1.62643,1.12342,1.7315,69.61,-0.2518,-0.0525,0.1993,1109.8778,0.149866,-384.976714,-384.967049,-384.966105,-385.011796,33.101,-1734.5566127461,-1744.489452707,-1754.565992229,-1616.18708004 -gdb_10317,CCC(C=O)C(N)=O,2.49063,1.72169,1.09549,1.4946,65.84,-0.2544,-0.0466,0.2078,1079.8522,0.140261,-401.050747,-401.041684,-401.04074,-401.084964,32.04,-1632.4088151991,-1641.830235325,-1651.3137788421,-1519.873861175 -gdb_10318,CCN(C=N)C(=O)C,2.64432,1.7987,1.16868,2.0807,71.75,-0.2475,-0.013,0.2344,1048.5517,0.153323,-381.164398,-381.155426,-381.154482,-381.197962,32.14,-1691.454902063,-1701.821978252,-1711.898517774,-1571.772620529 -gdb_10319,CCN(C=N)C(=O)N,2.5765,1.90032,1.18738,2.9219,67.99,-0.2424,0.0089,0.2513,1013.1208,0.142676,-397.229291,-397.220429,-397.219485,-397.262902,31.881,-1583.571672256,-1593.118594182,-1602.602137699,-1470.296257612 -gdb_10320,CCN(C=O)C(=N)C,2.57403,1.88956,1.19183,1.2138,71.65,-0.2508,-0.0155,0.2353,1035.5844,0.15321,-381.160651,-381.151708,-381.150764,-381.194466,31.948,-1689.10362584,-1699.48889979,-1709.565439312,-1569.578849065 -gdb_10321,CCN(C=O)C(=O)C,2.35362,1.98433,1.186,5.9603,66.81,-0.2403,-0.0249,0.2154,1027.9473,0.139887,-401.047995,-401.038913,-401.037968,-401.082428,31.557,-1630.681910431,-1640.091407886,-1649.574323894,-1518.282498351 -gdb_10322,CCN(C=O)C(=N)N,2.61756,1.92074,1.21902,0.5598,68.03,-0.2334,-0.0088,0.2246,1000.4223,0.142579,-397.22421,-397.215614,-397.21467,-397.257416,31.458,-1580.3832990271,-1590.097138347,-1599.580681864,-1466.853743238 -gdb_10323,CCN(C=O)C(=O)N,2.65015,1.94198,1.22149,1.3957,62.92,-0.2702,-0.0168,0.2534,979.9292,0.130321,-417.135178,-417.126632,-417.125688,-417.168496,30.508,-1536.785856234,-1545.64251826,-1554.533065772,-1430.064145586 -gdb_10324,CNC(C=O)C(C)=O,2.21246,1.8013,1.20581,2.1347,66.49,-0.2314,-0.0452,0.1861,1048.6978,0.138813,-401.014914,-401.005536,-401.004592,-401.049698,32.073,-1609.923285202,-1619.147039993,-1628.63058351,-1497.744128781 -gdb_10325,CNC(C=O)C(N)=O,2.2859,1.84046,1.21632,2.9357,62.61,-0.2358,-0.0358,0.1999,1014.0936,0.129347,-417.091983,-417.083101,-417.082157,-417.125926,31.111,-1509.6806049791,-1518.326423981,-1527.216971493,-1403.351087456 -gdb_10326,COC(C=O)C(C)=O,2.43972,1.76677,1.17562,2.5334,63.39,-0.2494,-0.0558,0.1936,1040.2135,0.125694,-420.88457,-420.875219,-420.874274,-420.91912,31.513,-1540.4021906011,-1548.7543353911,-1557.644255394,-1434.8137612071 -gdb_10327,COC(C=O)C(N)=O,2.91525,1.65475,1.20051,3.1777,58.95,-0.2424,-0.033,0.2094,994.1006,0.116085,-436.963177,-436.954173,-436.953229,-436.997284,30.798,-1441.1246192201,-1448.80532938,-1457.102880887,-1341.635577306 -gdb_10328,NC(=O)C(CO)C=O,2.57339,1.75295,1.09453,1.8624,58.34,-0.2551,-0.045,0.2101,1023.9154,0.117073,-436.971902,-436.963165,-436.962221,-437.005866,30.597,-1446.599635245,-1454.4478903081,-1462.745441815,-1347.0208595441 -gdb_10329,CC(C)C(CO)C=O,2.41314,1.59378,1.0261,2.9892,71.62,-0.2454,-0.0178,0.2276,1168.7855,0.17399,-386.149281,-386.139258,-386.138314,-386.18448,35.344,-1842.501338435,-1853.986635662,-1865.249167194,-1710.8342625101 -gdb_10330,CC(O)C(CO)C=O,2.50201,1.57742,1.04199,3.4201,64.54,-0.2476,-0.0174,0.2302,1121.8239,0.150107,-422.075441,-422.065505,-422.064561,-422.110794,34.319,-1659.8328410261,-1669.594998539,-1679.671538061,-1541.377339587 -gdb_10331,CCC(C=O)C(C)C,2.37622,1.55943,1.01606,2.7243,78.97,-0.2434,-0.0175,0.2259,1226.8609,0.197085,-350.228141,-350.217713,-350.216768,-350.264123,36.775,-2028.319931024,-2041.3288201031,-2053.776716136,-1884.029256546 -gdb_10332,CCC(C=O)C(C)O,2.42639,1.56362,1.03356,3.0779,71.72,-0.2437,-0.0149,0.2288,1177.6921,0.173683,-386.155156,-386.145058,-386.144114,-386.190493,35.531,-1846.18795381,-1857.6261878621,-1868.888719394,-1714.607474127 -gdb_10333,CCN(C=O)C(C)C,2.42949,1.60034,1.30244,3.6951,75.92,-0.2386,0.0319,0.2706,1095.4123,0.187311,-366.29868,-366.288904,-366.28796,-366.333053,35.272,-1923.979617031,-1936.508461725,-1948.363989262,-1785.056654539 -gdb_10334,CN(C)C(CO)C=O,2.27891,1.84427,1.19482,3.3453,68.73,-0.2432,-0.0288,0.2144,1055.6281,0.163014,-402.179376,-402.169861,-402.168916,-402.214081,33.603,-1712.782050446,-1723.6969419921,-1734.36585001,-1587.182359042 -gdb_10335,COC(C=O)C(C)C,2.19762,1.82428,1.0752,1.8038,72.42,-0.2433,-0.0308,0.2125,1143.0702,0.173149,-386.14424,-386.134112,-386.133168,-386.179598,35.155,-1839.3380655661,-1850.757474348,-1862.02000588,-1707.770763572 -gdb_10336,COC(C=O)C(C)O,2.35684,1.74283,1.08466,2.5701,65.19,-0.2421,-0.0289,0.2132,1101.7221,0.149467,-422.068714,-422.05869,-422.057746,-422.10438,34.081,-1655.6115879831,-1665.318524704,-1675.395064226,-1537.352496861 -gdb_10337,CC(=O)C(CO)CO,2.53466,1.63695,1.12182,3.5874,64.6,-0.2479,-0.0199,0.228,1078.6672,0.151322,-422.086743,-422.077198,-422.076254,-422.12144,33.544,-1666.9249477441,-1676.9324612761,-1687.009000798,-1548.0578004011 -gdb_10338,CCC(CC)C(=O)C,2.06887,1.60868,1.10942,2.5182,78.66,-0.2378,-0.0077,0.2301,1215.1369,0.197317,-350.24052,-350.230009,-350.229065,-350.2765,36.872,-2036.0878649351,-2049.0446707671,-2061.493194309,-1891.7959354391 -gdb_10339,CCC(CC)C(=O)N,2.17762,1.57986,1.1397,3.2983,75.11,-0.2399,0.0365,0.2764,1175.859,0.186933,-366.312956,-366.302437,-366.301493,-366.349456,36.57,-1932.9379355151,-1945.0005410221,-1956.856068559,-1795.3496846661 -gdb_10340,CCC(C[NH3+])C([O-])=O,2.66198,1.6141,1.10082,6.0234,67.86,-0.2478,0.0267,0.2745,1109.7543,0.165823,-402.242247,-402.233316,-402.232372,-402.27585,32.576,-1752.2341687851,-1763.5155255871,-1774.185061114,-1625.942962463 -gdb_10341,CCC(CO)C(C)=O,2.11448,1.60452,1.13269,2.1362,71.53,-0.2424,-0.013,0.2293,1157.273,0.173791,-386.161867,-386.151543,-386.150599,-386.198162,35.593,-1850.399166709,-1861.6955837271,-1872.958115259,-1719.4198406481 -gdb_10342,CCC(CO)C(N)=O,2.72185,1.38791,1.10312,2.2326,68.16,-0.2416,0.0351,0.2767,1142.7155,0.163542,-402.232523,-402.222219,-402.221275,-402.268873,35.292,-1746.1322712691,-1756.552058214,-1767.221593741,-1621.56483217 -gdb_10343,CCC([NH2+]C)C([O-])=O,2.24845,1.69885,1.12892,5.1496,67.8,-0.2444,0.0237,0.2681,1118.2352,0.164907,-402.234228,-402.22494,-402.223995,-402.268678,32.876,-1747.202174114,-1758.2595102031,-1768.928418221,-1621.442467915 -gdb_10344,CCC(OC)C(C)=O,2.30405,1.70997,1.10482,2.7313,72.31,-0.2331,-0.0146,0.2185,1149.0541,0.173344,-386.154489,-386.144267,-386.143322,-386.190021,35.223,-1845.7694053071,-1857.129828243,-1868.391732266,-1714.311289879 -gdb_10345,CCC(OC)C(N)=O,2.38844,1.66897,1.15777,3.7999,68.77,-0.2371,0.028,0.2651,1106.8975,0.162876,-402.22653,-402.216327,-402.215383,-402.262146,35,-1742.3716098321,-1752.854775186,-1763.524310713,-1617.343579127 -gdb_10346,CCN(CC)C(=O)C,2.04732,1.93622,1.14717,3.5669,76.18,-0.2303,0.0369,0.2672,1139.0813,0.186945,-366.304261,-366.294191,-366.293246,-366.339473,35.596,-1927.48174476,-1939.8261018081,-1951.681001836,-1789.085262319 -gdb_10347,CCN(CC)C(=O)N,2.13257,1.94499,1.15218,3.6309,72.43,-0.2278,0.0537,0.2815,1107.4808,0.176802,-382.366925,-382.357237,-382.356293,-382.401553,34.89,-1818.199797392,-1829.894682625,-1841.157214157,-1685.814223662 -gdb_10348,C[NH2+]C(CO)C([O-])=O,2.45286,1.80414,1.20932,3.9484,60.61,-0.2505,0.0109,0.2613,1018.2195,0.142138,-438.160505,-438.151771,-438.150827,-438.194258,30.947,-1564.6070952581,-1574.234338336,-1583.7178818531,-1451.524953386 -gdb_10349,COC(C[NH3+])C([O-])=O,2.75758,1.75015,1.18936,13.0782,63.7,-0.1797,-0.0145,0.1652,1005.2424,0.141116,-438.088977,-438.080054,-438.07911,-438.123023,31.352,-1519.7226315061,-1529.2312753831,-1538.7148189,-1406.824349771 -gdb_10350,COC(CO)C(C)=O,2.37085,1.73206,1.11398,1.8108,65.07,-0.2425,-0.0227,0.2198,1091.356,0.150443,-422.077556,-422.067821,-422.066876,-422.112524,33.511,-1661.1600225611,-1671.048309383,-1681.124221396,-1542.4629301571 -gdb_10351,COC(CO)C(N)=O,2.5844,1.75072,1.1355,3.5181,61.58,-0.2334,0.0264,0.2598,1045.0727,0.140792,-438.149544,-438.140385,-438.139441,-438.183485,32.626,-1557.7289691091,-1567.089520862,-1576.573064379,-1444.7647989291 -gdb_10352,C(C(CO)C(=O)N)O,2.75986,1.65371,1.10022,5.3816,61.09,-0.2481,0.0236,0.2717,1049.1541,0.142009,-438.16484,-438.155998,-438.155054,-438.198565,32.173,-1567.3273467731,-1576.886818879,-1586.370362396,-1454.227634649 -gdb_10353,[NH3+]CC(CO)C([O-])=O,2.85506,1.64449,1.10974,6.3635,60.68,-0.2563,0.0134,0.2697,1045.1751,0.14319,-438.16973,-438.16147,-438.160526,-438.202649,30.286,-1570.3958657831,-1580.3205481271,-1589.8040916441,-1456.7903814051 -gdb_10354,CC(C)C(CO)CO,1.89944,1.58013,1.1056,2.011,73.8,-0.2539,0.0692,0.3231,1208.8146,0.198167,-387.334267,-387.323816,-387.322871,-387.369354,37.794,-1958.2390983951,-1971.2329272581,-1983.680823291,-1813.13077969 -gdb_10355,CC(O)C(CO)CO,2.42313,1.56173,1.15206,3.3471,67.07,-0.2448,0.0635,0.3084,1104.7084,0.175298,-423.264064,-423.254168,-423.253224,-423.298709,35.924,-1777.8528512191,-1789.4172145801,-1800.679746112,-1645.582111636 -gdb_10356,CCC(CC)C(C)C,2.25334,1.4872,1.03113,0.0313,88.22,-0.2927,0.0768,0.3695,1305.7176,0.245257,-315.486843,-315.476007,-315.475062,-315.522367,40.147,-2326.6483772771,-2342.956081169,-2357.775961222,-2155.584403805 -gdb_10357,CCC(CC)C(C)O,1.86458,1.60896,1.09698,1.332,81.68,-0.2598,0.0698,0.3296,1266.9755,0.22104,-351.416642,-351.405754,-351.40481,-351.452582,39.298,-2146.2633851191,-2160.7607255461,-2174.395241098,-1988.5753934911 -gdb_10358,CCC(CO)C(C)C,1.85411,1.59945,1.1032,1.3254,81.38,-0.2607,0.0777,0.3384,1258.7832,0.221445,-351.411389,-351.400608,-351.399664,-351.44693,39.109,-2142.967080342,-2157.531564232,-2171.166079784,-1985.0287126231 -gdb_10359,CCC(CO)C(C)O,1.95126,1.59727,1.11169,1.6625,74.65,-0.257,0.068,0.325,1208.7955,0.197829,-387.339092,-387.328508,-387.327564,-387.37449,37.963,-1961.2668293201,-1974.1771994861,-1986.625723028,-1816.353665914 -gdb_10360,CCC(OC)C(C)C,2.42731,1.49015,1.11782,0.9744,81.71,-0.2426,0.0789,0.3216,1228.325,0.220664,-351.408406,-351.397541,-351.396597,-351.444109,38.867,-2141.0952209951,-2155.606994129,-2169.241509681,-1983.2585097341 -gdb_10361,CCC(OC)C(C)O,2.51261,1.50386,1.14843,2.2746,74.59,-0.2472,0.0735,0.3206,1171.9895,0.197496,-387.337922,-387.327445,-387.326501,-387.373402,37.302,-1960.5326437901,-1973.510157419,-1985.958680961,-1815.670936122 -gdb_10362,COC(CO)C(C)C,2.24816,1.69126,1.12352,1.9604,74.64,-0.2484,0.0738,0.3222,1163.7492,0.197893,-387.333698,-387.323371,-387.322427,-387.369095,36.971,-1957.8820457741,-1970.953685753,-1983.402209295,-1812.9682548591 -gdb_10363,COC(CO)C(C)O,2.58616,1.50955,1.02696,2.4216,67.78,-0.2338,0.0696,0.3034,1171.0856,0.173727,-423.256761,-423.246394,-423.245449,-423.292112,36.453,-1773.270152992,-1784.5389596141,-1795.800863637,-1641.442434763 -gdb_10364,C#CC1(CCC1)C#C,2.50058,2.09474,1.39121,0.8941,76.64,-0.2537,0.0315,0.2852,933.6641,0.128392,-309.385255,-309.377118,-309.376174,-309.417451,30.949,-1637.105092555,-1646.2209157981,-1655.11146331,-1530.8075779911 -gdb_10365,C#CC1(CCC1)C#N,2.55881,2.08408,1.40486,4.0037,71.39,-0.2787,0.0115,0.2902,909.5061,0.118188,-325.492508,-325.484731,-325.483787,-325.52456,28.788,-1555.803143988,-1564.2556902181,-1572.553241725,-1455.7926420951 -gdb_10366,C#CC1(CCN1)C#N,2.50762,2.19127,1.42277,4.7541,67.89,-0.2574,-0.0076,0.2498,884.7368,0.10689,-341.529388,-341.521746,-341.520802,-341.561324,28.013,-1430.341504564,-1437.9895842561,-1445.694139758,-1336.6355855941 -gdb_10367,C#CC1(CCO1)C#C,2.37781,2.32056,1.42709,1.8669,69.78,-0.2594,-0.0044,0.255,890.6161,0.10422,-345.302452,-345.294428,-345.293484,-345.335291,29.218,-1448.8122319791,-1456.221230742,-1463.925786244,-1356.033143802 -gdb_10368,C#CC1(CCO1)C#N,2.4506,2.28912,1.4403,4.281,64.47,-0.2846,-0.0258,0.2588,866.5745,0.093983,-361.406882,-361.39925,-361.398306,-361.439228,27.14,-1365.738825505,-1372.5046275431,-1379.61618704,-1279.0277493581 -gdb_10369,C#CC1(CNC1)C#N,2.45029,2.19454,1.40502,3.1594,67.85,-0.2503,0.0053,0.2556,889.1891,0.106958,-341.527804,-341.52014,-341.519196,-341.559818,27.909,-1429.347530308,-1436.9818048021,-1444.686360304,-1335.6905570401 -gdb_10370,C#CC1(COC1)C#C,2.3711,2.23286,1.38264,1.1094,69.07,-0.2595,0.0176,0.2771,901.3839,0.104412,-345.301028,-345.292958,-345.292013,-345.334131,29.115,-1447.918659163,-1455.2987925121,-1463.002720505,-1355.3052333621 -gdb_10371,C#CC1(COC1)C#N,2.41245,2.22763,1.395,3.1185,63.97,-0.2785,-0.0043,0.2741,877.3078,0.09411,-361.406121,-361.398401,-361.397457,-361.439111,27.013,-1365.261291156,-1371.971872402,-1379.083431899,-1278.9543308051 -gdb_10372,C1CC(C1)(C#N)C#N,2.52888,2.12623,1.41578,4.7892,66.13,-0.3253,-0.0113,0.314,885.895,0.107866,-341.596246,-341.588808,-341.587864,-341.628156,26.747,-1472.295501286,-1480.071592814,-1487.776148316,-1378.573267082 -gdb_10373,C1CNC1(C#N)C#N,2.57193,2.17535,1.43611,4.5411,62.84,-0.2811,-0.0301,0.2509,861.1665,0.096463,-357.631968,-357.624669,-357.623724,-357.663691,26.056,-1346.10720644,-1353.081341466,-1360.192273454,-1258.64500202 -gdb_10374,C1COC1(C#N)C#N,2.41903,2.34654,1.45179,4.9442,59.23,-0.3116,-0.0498,0.2618,843.7302,0.083486,-377.50751,-377.500182,-377.499238,-377.539782,25.225,-1280.2796298131,-1286.347014334,-1292.865577826,-1199.899491967 -gdb_10375,C1C(CN1)(C#N)C#N,2.5153,2.17961,1.41974,4.7663,62.79,-0.2684,-0.0172,0.2512,864.7466,0.096677,-357.630714,-357.623424,-357.62248,-357.662487,25.845,-1345.320310154,-1352.300092761,-1359.411652258,-1257.889481184 -gdb_10376,C1C(CO1)(C#N)C#N,2.42153,2.24968,1.40711,2.7112,59,-0.2979,-0.0285,0.2694,853.7587,0.083744,-377.507582,-377.500213,-377.499269,-377.540349,25.005,-1280.324810461,-1286.366467113,-1292.885030605,-1200.25528957 -gdb_10377,C#CC1(CCC1)C=O,2.78848,1.93266,1.41636,2.1733,71.54,-0.2507,-0.0301,0.2206,916.4734,0.128463,-346.568372,-346.560251,-346.559307,-346.601034,29.705,-1615.336805345,-1624.462041223,-1633.352588735,-1509.0756863031 -gdb_10378,C1CC(C1)(C=O)C#N,2.80177,1.94916,1.42726,3.0486,66.03,-0.2764,-0.0508,0.2255,891.3852,0.118271,-362.674291,-362.666538,-362.665593,-362.706732,27.595,-1533.197759772,-1541.6647387091,-1549.961662707,-1433.1753352081 -gdb_10379,O=CC1(CCN1)C#N,2.79672,2.02507,1.45308,3.6844,62.47,-0.26,-0.059,0.201,865.5694,0.107116,-378.712422,-378.704884,-378.70394,-378.744522,26.726,-1408.5211341071,-1416.233847226,-1423.938402728,-1314.662102941 -gdb_10380,O=CC1(CCO1)C#C,2.57336,2.13653,1.45306,1.9281,64.65,-0.2496,-0.0433,0.2063,875.9317,0.104441,-382.48537,-382.477429,-382.476485,-382.518155,28.047,-1426.919070478,-1434.379524979,-1442.084080481,-1333.8500731431 -gdb_10381,O=CC1(CCO1)C#N,2.56348,2.16551,1.46395,3.1017,59.1,-0.2736,-0.0664,0.2072,852.8988,0.094098,-398.587858,-398.580263,-398.579319,-398.62045,26.048,-1342.627041526,-1349.4154338881,-1356.526993385,-1255.8143089211 -gdb_10382,C1C(CN1)(C=O)C#N,2.67729,2.04013,1.43166,2.9626,62.74,-0.254,-0.0533,0.2007,872.5226,0.107066,-378.708634,-378.701024,-378.700079,-378.741026,26.676,-1406.144130015,-1413.8116624861,-1421.515590479,-1312.468331477 -gdb_10383,C#CC1(COC1)C=O,2.65073,2.04201,1.4075,2.7393,64.24,-0.2607,-0.042,0.2187,884.3778,0.104628,-382.48282,-382.474887,-382.473943,-382.515687,27.835,-1425.318922528,-1432.7843971011,-1440.488952603,-1332.301380931 -gdb_10384,C1C(CO1)(C=O)C#N,2.67071,2.05921,1.41767,1.394,59.01,-0.2817,-0.0641,0.2176,859.7574,0.094332,-398.586616,-398.579029,-398.578085,-398.619328,25.781,-1341.8476753481,-1348.641087782,-1355.752647279,-1255.1102438231 -gdb_10385,C1CC(C1)(C=O)C=O,2.76973,1.94003,1.41063,3.3491,65.46,-0.2511,-0.0397,0.2114,909.524,0.128558,-383.745282,-383.737158,-383.736214,-383.778751,28.397,-1589.673569772,-1598.796295614,-1607.686843126,-1483.662826821 -gdb_10386,C1CNC1(C=O)C=O,2.70593,2.03315,1.4501,2.026,62.42,-0.2409,-0.0556,0.1853,879.6607,0.117437,-399.788339,-399.7804,-399.779456,-399.821295,27.572,-1468.0880534411,-1476.437688195,-1484.735239702,-1368.13277234 -gdb_10387,C1COC1(C=O)C=O,2.64601,2.10074,1.46402,2.8029,58.97,-0.248,-0.0605,0.1876,862.8233,0.10427,-419.66279,-419.654842,-419.653898,-419.696012,26.909,-1401.575864495,-1409.031298924,-1416.735854426,-1308.5250649211 -gdb_10388,C1C(CO1)(C=O)C=O,2.51707,2.10737,1.41847,1.1384,59.13,-0.2663,-0.0664,0.1998,873.6027,0.104458,-419.659275,-419.651252,-419.650308,-419.693357,26.648,-1399.37017036,-1406.778541614,-1414.483097116,-1306.859028526 -gdb_10389,CCC1(CCC1)CC,2.36551,1.76018,1.28592,0.0576,84.45,-0.2766,0.0769,0.3534,1116.8132,0.223152,-314.272267,-314.262819,-314.261874,-314.305956,35.96,-2192.342626007,-2207.744206903,-2221.378094946,-2033.498135292 -gdb_10390,CCC1(CCO1)CC,2.46806,1.83687,1.36093,1.4918,77.45,-0.2398,0.0801,0.3199,1054.5428,0.199375,-350.200968,-350.191683,-350.190739,-350.234854,34.331,-2011.268628967,-2024.9947608331,-2037.443284375,-1865.662695625 -gdb_10391,CCC1(COC1)CC,2.86655,1.63139,1.26429,1.9407,77.36,-0.2413,0.0726,0.3138,1084.5999,0.199291,-350.188989,-350.179547,-350.178603,-350.223859,34.175,-2003.751698656,-2017.3793116091,-2029.827835151,-1858.7632341701 -gdb_10392,CCC1(CCC1)OC,2.51579,1.85098,1.3617,1.0348,77.76,-0.2418,0.0802,0.322,1044.0967,0.19904,-350.192886,-350.183629,-350.182685,-350.226374,34.507,-2006.197101229,-2019.9408033471,-2032.389326889,-1860.3414193051 -gdb_10393,CCC1(CCC1)CO,2.43776,1.7886,1.31405,1.2763,77.67,-0.2624,0.0717,0.3341,1062.1358,0.19971,-350.195239,-350.185933,-350.184989,-350.229055,34.691,-2007.6736299061,-2021.386584083,-2033.835107625,-1862.0237709341 -gdb_10394,CCC1(CO)CCO1,2.35944,1.96577,1.35907,2.3902,70.28,-0.2452,0.0727,0.3179,1006.4553,0.17648,-386.125787,-386.11698,-386.116036,-386.159178,32.528,-1827.7586419891,-1840.0069901601,-1851.269521692,-1694.957029792 -gdb_10395,CCC1(COC1)CO,2.43629,1.83701,1.3121,3.3165,70.52,-0.2352,0.0698,0.305,1025.2455,0.176048,-386.113493,-386.10441,-386.103466,-386.147248,32.852,-1820.0440463431,-1832.11920203,-1843.3817335621,-1687.470847422 -gdb_10396,CCC1(COC1)OC,2.37502,1.9608,1.36322,1.0989,70.71,-0.248,0.0725,0.3205,1010.2844,0.175405,-386.108473,-386.099383,-386.098439,-386.142474,32.609,-1816.8939511631,-1828.964714287,-1840.227245819,-1684.475119456 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-gdb_10413,COC1(CCC1)C#C,2.60185,1.99709,1.43541,0.9857,73.68,-0.253,0.0357,0.2888,951.589,0.151791,-347.748112,-347.739544,-347.7386,-347.780892,31.848,-1727.782653091,-1738.404497934,-1748.481037456,-1608.224618339 -gdb_10414,COC1(CCC1)C#N,2.66313,1.99018,1.45181,3.402,68.5,-0.2764,0.0167,0.2931,927.3444,0.14148,-363.855539,-363.847287,-363.846343,-363.888209,29.843,-1646.5898910901,-1656.520848524,-1666.004392041,-1533.340204315 -gdb_10415,COC1(CNC1)C#N,2.71752,1.97218,1.43361,2.3922,65.25,-0.2418,0.0151,0.2569,912.0184,0.130158,-379.889484,-379.881316,-379.880372,-379.922175,29.052,-1519.286512751,-1528.381000688,-1537.2715482,-1412.427377632 -gdb_10416,COC1(COC1)C#C,2.67543,1.97842,1.4156,2.0627,66.49,-0.2543,0.0244,0.2787,921.0852,0.127913,-383.66332,-383.654906,-383.653961,-383.696443,30.019,-1538.241677114,-1547.182425346,-1556.072345349,-1432.013816049 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-gdb_10453,O=CC1(CC#N)CN1,3.3574,1.56336,1.24888,4.5515,62.57,-0.2799,-0.0549,0.225,953.3634,0.106484,-378.717083,-378.709254,-378.70831,-378.749955,27.317,-1411.4459535561,-1418.976061556,-1426.680617058,-1318.0713593381 -gdb_10454,O=CC1(CC#N)CO1,2.85885,1.82301,1.32053,5.5865,58.89,-0.2785,-0.0566,0.2219,906.7143,0.093419,-398.594039,-398.586287,-398.585343,-398.626845,26.767,-1346.5056746551,-1353.1955481041,-1360.307107601,-1259.8272289761 -gdb_10455,N=COC1(CC1)C#C,3.00473,1.65953,1.20807,3.2869,70.04,-0.2549,0.0164,0.2713,998.6865,0.116412,-362.604036,-362.595819,-362.594875,-362.637056,29.779,-1489.112114977,-1497.287929738,-1505.585481245,-1389.453018124 -gdb_10456,N=COC1(CC1)C#N,3.08388,1.64671,1.2149,3.6268,64.88,-0.2832,-0.0029,0.2803,976.2508,0.105998,-378.708452,-378.700557,-378.699613,-378.74141,27.737,-1406.0299233771,-1413.518615783,-1421.223171285,-1312.709294933 -gdb_10457,C#CC1(CC1)CC=O,2.92102,1.53672,1.15604,2.5193,71.49,-0.241,-0.0222,0.2188,1040.9106,0.127552,-346.56537,-346.556871,-346.555927,-346.598998,30.651,-1613.453023327,-1622.341060803,-1631.231608315,-1507.798077979 -gdb_10458,C1CC1(CC=O)C#N,2.97944,1.53503,1.16565,3.4615,66.19,-0.2611,-0.0365,0.2247,1016.0809,0.11738,-362.672022,-362.663888,-362.662944,-362.705563,28.462,-1531.7739418511,-1540.0018398591,-1548.299391366,-1432.4417771871 -gdb_10459,O=CCC1(CN1)C#C,2.95103,1.57604,1.17642,2.5512,67.92,-0.2468,-0.0299,0.2169,1010.7874,0.11626,-362.602408,-362.594093,-362.593149,-362.636,29.627,-1488.0905303251,-1496.2048492041,-1504.502400711,-1388.79036862 -gdb_10460,O=CCC1(CN1)C#N,3.0079,1.5801,1.19097,3.9358,62.71,-0.2681,-0.0451,0.223,983.7736,0.105924,-378.707448,-378.699456,-378.698512,-378.741081,27.565,-1405.3999043411,-1412.8277283741,-1420.532283876,-1312.5028444721 -gdb_10461,O=CCC1(CO1)C#C,2.94281,1.6162,1.17679,2.7994,64.1,-0.2538,-0.0308,0.223,992.8123,0.103312,-382.484812,-382.476555,-382.475611,-382.518325,28.959,-1426.568920456,-1433.8310821131,-1441.535637615,-1333.9567496731 -gdb_10462,O=CCC1(CO1)C#N,3.03189,1.58065,1.17199,4.5511,59.13,-0.27,-0.0477,0.2223,978.9494,0.092859,-398.58729,-398.579341,-398.578397,-398.620763,26.99,-1342.2706164141,-1348.83687059,-1355.948430087,-1256.0107192381 -gdb_10463,C#CC1(CC1)NC=O,2.89163,1.76166,1.37663,3.3367,68.5,-0.25,0.0176,0.2676,932.4952,0.117226,-362.634424,-362.626286,-362.625342,-362.667352,29.754,-1508.180858469,-1516.406246441,-1524.703797948,-1408.464030788 -gdb_10464,C1CC1(C#N)NC=O,2.91711,1.78072,1.39618,4.9096,63.18,-0.2693,-0.0003,0.2689,904.9501,0.106993,-378.740657,-378.732893,-378.731949,-378.773352,27.617,-1426.238850722,-1433.809746807,-1441.514302309,-1332.753187411 -gdb_10465,C#CC1(CC1)OC=O,3.01364,1.65582,1.20621,3.9264,65.18,-0.2629,-0.0016,0.2613,978.3711,0.104153,-382.506584,-382.498553,-382.497609,-382.53937,28.785,-1440.231046404,-1447.635025095,-1455.339580597,-1347.162676578 -gdb_10466,C1CC1(C#N)OC=O,3.09997,1.63707,1.21124,4.3577,60.12,-0.2947,-0.0213,0.2735,957.2898,0.09376,-398.609776,-398.602091,-398.601147,-398.642391,26.749,-1356.3807837881,-1363.11270034,-1370.224259837,-1269.58248389 -gdb_10467,N=COC1(CC1)C=O,2.98261,1.7606,1.25622,4.4093,65.27,-0.2566,-0.0352,0.2214,962.3626,0.116861,-399.786606,-399.778645,-399.777701,-399.819296,28.411,-1467.000580344,-1475.3364099,-1483.633961407,-1366.878381849 -gdb_10468,C1CC1(CC=O)C=O,2.72095,1.70319,1.21772,3.415,66.2,-0.2478,-0.03,0.2178,994.4348,0.128021,-383.74923,-383.740883,-383.739939,-383.783106,29.204,-1592.1509753041,-1601.1337666391,-1610.024314151,-1486.395628516 -gdb_10469,O=CCC1(CN1)C=O,2.6979,1.87798,1.32386,2.8188,62.28,-0.2561,-0.0413,0.2148,926.6412,0.116699,-399.786953,-399.778704,-399.77776,-399.82109,28.275,-1467.218325967,-1475.3734329311,-1483.670984438,-1368.0041329951 -gdb_10470,O=CCC1(CO1)C=O,2.85473,1.64402,1.18789,3.6035,59.16,-0.258,-0.0531,0.2049,980.1248,0.103499,-419.666606,-419.65843,-419.657485,-419.700369,27.766,-1403.9704388391,-1411.2828012161,-1418.986729209,-1311.2591216341 -gdb_10471,C1CC1(C=O)NC=O,3.50242,1.68871,1.25091,1.5855,64.03,-0.2502,-0.0361,0.2141,937.1202,0.118111,-399.82278,-399.815083,-399.814139,-399.854909,28.026,-1489.7000909101,-1498.2015828421,-1506.499134349,-1389.2258598661 -gdb_10472,C1CC1(C=O)OC=O,3.02759,1.76076,1.26115,5.4492,60.5,-0.2721,-0.0424,0.2297,938.659,0.104618,-419.689374,-419.681608,-419.680663,-419.721819,27.41,-1418.2575637511,-1425.827204818,-1433.531132811,-1324.719189684 -gdb_10473,CC#CC1(CC1)C#C,3.2974,1.27364,0.99622,0.9147,81.26,-0.227,0.0351,0.2621,1200.9999,0.127562,-309.397361,-309.388319,-309.387375,-309.432264,32.09,-1644.701716509,-1653.2496441071,-1662.140191619,-1540.102868808 -gdb_10474,CC#CC1(CC1)C#N,3.35865,1.27252,1.00095,4.4186,75.87,-0.2502,0.0149,0.2652,1176.1277,0.117383,-325.505,-325.496337,-325.495393,-325.539897,29.883,-1563.641986416,-1571.5385596721,-1579.836111179,-1465.4167476281 -gdb_10475,CC#CC1(CN1)C#C,3.31197,1.29255,1.00201,2.2474,77.91,-0.2332,0.0182,0.2513,1175.9833,0.116267,-325.434915,-325.426038,-325.425093,-325.469848,31.09,-1519.663018151,-1527.4253044811,-1535.722228479,-1421.4603696871 -gdb_10476,CC#CC1(CN1)C#N,3.37036,1.2919,1.00682,5.4312,72.58,-0.2557,-0.0027,0.2529,1151.4549,0.106014,-341.54089,-341.532396,-341.531452,-341.57531,28.968,-1437.559113082,-1444.6725551061,-1452.377110608,-1345.4119264681 -gdb_10477,CC#CC1(CO1)C#C,3.37789,1.29256,1.00251,2.0675,74.06,-0.2511,0.0018,0.2529,1161.4922,0.103316,-345.314455,-345.305682,-345.304738,-345.349207,30.347,-1456.3442225061,-1463.2832170281,-1470.98777253,-1364.765559046 -gdb_10478,CC#CC1(CO1)C#N,3.44214,1.29147,1.00745,4.4489,68.89,-0.2727,-0.0204,0.2522,1137.1806,0.092997,-361.418538,-361.41012,-361.409176,-361.4533,28.258,-1373.0530704091,-1379.3256503731,-1386.43720987,-1287.8580560061 -gdb_10479,CC#CC1(CC1)C=O,2.97894,1.38083,1.02469,2.9993,75.99,-0.2393,-0.0165,0.2229,1165.731,0.127934,-346.581145,-346.572288,-346.571344,-346.615834,30.609,-1623.351977802,-1632.0153670561,-1640.905914568,-1518.3628195031 -gdb_10480,CC#CC1(CN1)C=O,3.01153,1.39142,1.02773,3.3294,72.21,-0.2411,-0.0253,0.2159,1143.3069,0.116569,-362.619183,-362.610423,-362.609478,-362.653927,29.771,-1498.6169938001,-1506.4520711741,-1514.748995172,-1400.0397224631 -gdb_10481,CC#CC1(CO1)C=O,3.07387,1.38737,1.02707,2.429,68.49,-0.2541,-0.0397,0.2144,1129.5622,0.103589,-382.497115,-382.488459,-382.487515,-382.531873,29.037,-1434.2891636831,-1441.300949249,-1449.005504751,-1342.4582416051 -gdb_10482,CCC1(CC1)CC#C,2.56446,1.63607,1.20968,0.5547,80.07,-0.2593,0.0528,0.3121,1089.3043,0.175129,-311.829731,-311.820601,-311.819657,-311.863459,34.286,-1915.332543011,-1927.3794607931,-1938.641992325,-1783.254448691 -gdb_10483,CCC1(CC#C)CO1,2.69117,1.62036,1.21082,1.274,72.66,-0.2586,0.0467,0.3053,1053.6191,0.151168,-347.755653,-347.746744,-347.7458,-347.789565,32.587,-1732.51469846,-1742.922562734,-1752.999102256,-1613.667003896 -gdb_10484,CCC1(CC1)CC#N,2.56774,1.65235,1.21601,3.8915,75.05,-0.2893,0.0332,0.3224,1063.1287,0.164975,-327.93876,-327.930016,-327.929071,-327.972294,32.142,-1835.145050428,-1846.5450064311,-1857.213914449,-1709.322593329 -gdb_10485,CCC1(CC#N)CN1,2.71158,1.72273,1.27065,4.6978,71.52,-0.2591,0.033,0.2921,1010.2451,0.153641,-343.978285,-343.96962,-343.968675,-344.012116,31.267,-1711.3431723091,-1721.9035212701,-1731.979433283,-1592.0844593501 -gdb_10486,CCC1(CC#N)CO1,3.24158,1.47088,1.17808,4.6589,68.07,-0.2822,0.0274,0.3096,1049.32,0.140866,-363.862212,-363.85369,-363.852746,-363.895637,30.546,-1650.7772586471,-1660.538788651,-1670.022332168,-1538.0013411671 -gdb_10487,COC1(CC1)CC#C,2.86729,1.6472,1.26375,1.4028,73.43,-0.2474,0.0512,0.2986,1026.2781,0.150864,-347.742865,-347.733918,-347.732974,-347.776551,32.823,-1724.490113368,-1734.8741323,-1744.950671822,-1605.50060177 -gdb_10488,COC1(CC1)CC#N,2.88108,1.65464,1.26605,4.6498,68.55,-0.2678,0.031,0.2989,1002.6886,0.140672,-363.85145,-363.842883,-363.841939,-363.884917,30.705,-1644.0240067891,-1653.757298888,-1663.240842405,-1531.274444687 -gdb_10489,C#CCC1(CC1)CO,2.65563,1.64791,1.2311,1.1311,73.28,-0.2571,0.0543,0.3114,1037.5982,0.151582,-347.751842,-347.742862,-347.741918,-347.785457,33.088,-1730.123261661,-1740.4865727961,-1750.563112318,-1611.089196924 -gdb_10490,OCC1(CC#C)CN1,2.98802,1.72095,1.29929,1.735,69.79,-0.2484,0.0373,0.2857,971.4431,0.140947,-363.794911,-363.786394,-363.785449,-363.827933,31.599,-1608.5452754381,-1618.309942987,-1627.792858995,-1495.516471831 -gdb_10491,OCC1(CC#C)CO1,3.38945,1.46693,1.20201,1.7079,65.77,-0.2589,0.0426,0.3015,1016.1947,0.128165,-383.678718,-383.670313,-383.669369,-383.711748,30.891,-1547.9040606961,-1556.8504565091,-1565.741004021,-1441.617841294 -gdb_10492,C1CC1(CC#N)CO,2.6549,1.67476,1.24257,3.3331,68.28,-0.2789,0.035,0.3139,1008.5782,0.141463,-363.861286,-363.852718,-363.851774,-363.894692,30.903,-1650.1961853131,-1659.928849903,-1669.41239342,-1537.408345162 -gdb_10493,OCC1(CC#N)CN1,2.98638,1.76309,1.31946,4.252,64.67,-0.2646,0.0191,0.2838,940.3727,0.13059,-379.90271,-379.894518,-379.893574,-379.935609,29.593,-1527.5859467851,-1536.6653745061,-1545.555922018,-1420.8573335381 -gdb_10494,OCC1(CC#N)CO1,3.41689,1.4742,1.20613,4.0261,60.96,-0.2796,0.0215,0.3012,990.6013,0.117792,-399.785742,-399.777664,-399.77672,-399.818677,28.884,-1466.4584125681,-1474.7208235711,-1483.018375078,-1366.4899537781 -gdb_10495,CC#CC1(CC1)CO,2.81104,1.34959,1.0207,1.8313,77.87,-0.236,0.0483,0.2843,1205.8362,0.151923,-347.765835,-347.756437,-347.755492,-347.801129,32.993,-1738.903995098,-1749.0050074711,-1759.080919484,-1620.9235179721 -gdb_10496,CC#CC1(CO)CN1,3.02164,1.29129,1.0166,2.4142,74.19,-0.2337,0.0398,0.2735,1197.6614,0.140963,-363.806646,-363.797465,-363.796521,-363.841831,31.87,-1615.9090935531,-1625.2570951261,-1634.740638643,-1504.2375919131 -gdb_10497,CC#CC1(CO)CO1,3.03671,1.31015,1.02122,1.8461,70.35,-0.2486,0.0279,0.2765,1177.9788,0.127772,-383.685823,-383.676654,-383.67571,-383.721452,31.294,-1552.3625121411,-1560.829491078,-1569.72003859,-1447.7071886301 -gdb_10498,CCC1(CC1)C#CC,2.7439,1.32753,1.00807,0.1301,84.82,-0.2252,0.0619,0.287,1260.9681,0.175031,-311.84343,-311.833679,-311.832735,-311.879268,34.531,-1923.928788802,-1935.5860234951,-1946.848555027,-1793.1747384721 -gdb_10499,CCC1(CN1)C#CC,2.82346,1.32624,1.01115,1.4876,81.18,-0.2313,0.0508,0.2821,1240.1154,0.163803,-327.881733,-327.872157,-327.871213,-327.918084,33.523,-1799.360094685,-1810.2379632001,-1820.907498727,-1675.3053304391 -gdb_10500,CCC1(CO1)C#CC,2.89118,1.32846,1.01777,1.962,77.34,-0.2445,0.0346,0.2792,1219.0686,0.150903,-347.765611,-347.756091,-347.755147,-347.801551,32.859,-1738.763433082,-1748.7878893571,-1758.864428879,-1621.1883267701 -gdb_10501,CC#CC1(CC1)OC,3.07411,1.32653,1.0388,1.3638,78.02,-0.2286,0.0455,0.2741,1199.0652,0.150967,-347.75562,-347.746178,-347.745234,-347.790921,32.926,-1732.4939906631,-1742.56739264,-1752.643932162,-1614.5179061 -gdb_10502,CCC1(CC1)NC=O,2.53481,1.77972,1.33494,3.4151,72,-0.2462,0.0295,0.2757,1014.1559,0.16459,-365.081096,-365.072207,-365.071263,-365.114769,32.405,-1787.7863186891,-1799.094658378,-1809.764193905,-1661.7950616691 -gdb_10503,CCC1(CC1)OC=O,2.72019,1.60434,1.17955,3.9867,68.77,-0.2711,0.0052,0.2762,1064.7098,0.151737,-384.954121,-384.945445,-384.944501,-384.987487,31.359,-1720.379301909,-1730.9327482711,-1741.009287793,-1600.932963759 -gdb_10504,CCC1(CC1)CC=O,2.59255,1.56938,1.15124,2.6402,75.16,-0.2448,-0.0205,0.2242,1107.5215,0.17499,-349.007403,-348.998211,-348.997267,-349.042286,33.097,-1890.1474692961,-1902.1548540111,-1913.417385543,-1758.538124199 -gdb_10505,CCC1(CC=O)CN1,3.19768,1.34433,1.08382,3.326,71.83,-0.2371,-0.0185,0.2185,1137.4255,0.163796,-365.048479,-365.039428,-365.038484,-365.083228,32.204,-1767.318857636,-1778.5255408671,-1789.195076394,-1642.0028003001 -gdb_10506,CCC1(CC=O)CO1,3.52402,1.29698,1.08289,2.7096,68.31,-0.248,-0.025,0.223,1127.5598,0.150901,-384.932176,-384.923237,-384.922292,-384.9665,31.532,-1706.6086169041,-1716.997028399,-1727.072940412,-1587.7634323761 -gdb_10507,COC1(CC1)CC=O,2.96032,1.57251,1.20546,2.8337,68.43,-0.2444,-0.0193,0.2251,1040.1442,0.150843,-384.922455,-384.913525,-384.912581,-384.956686,31.641,-1700.5086019151,-1710.902660991,-1720.979200513,-1581.6050590501 -gdb_10508,C1CC1(CO)NC=O,2.55616,1.81368,1.35104,2.8727,64.88,-0.2513,0.0215,0.2727,964.3067,0.141196,-401.002402,-400.993688,-400.992744,-401.036084,31.143,-1602.0718925941,-1611.712313361,-1621.195856878,-1489.201221255 -gdb_10509,OCC1(CC1)OC=N,2.7934,1.74018,1.26019,2.3162,66.71,-0.2566,0.0218,0.2784,994.5497,0.140749,-400.972753,-400.9642,-400.963256,-401.006087,30.956,-1583.4668782531,-1593.208327969,-1602.691871486,-1470.3778337821 -gdb_10510,C1CC1(CO)OC=O,2.77015,1.74182,1.25324,3.4346,61.9,-0.2693,0.0054,0.2747,977.8848,0.128337,-420.875613,-420.867143,-420.866198,-420.908865,30.124,-1534.7815924881,-1543.6865727071,-1552.57649271,-1428.3786564121 -gdb_10511,C1CC1(CC=O)CO,2.94305,1.71755,1.29398,3.075,68.3,-0.2541,-0.0416,0.2125,982.3554,0.152703,-384.931027,-384.922594,-384.921649,-384.963986,31.009,-1705.887609063,-1716.593540112,-1726.669452125,-1586.1858747501 -gdb_10512,OCC1(CC=O)CN1,2.75684,1.91435,1.3809,3.4742,64.66,-0.2493,-0.0379,0.2113,930.416,0.141407,-400.977205,-400.969042,-400.968098,-401.009977,29.807,-1586.2605483211,-1596.2467265471,-1605.730270064,-1472.818843792 -gdb_10513,OCC1(CC=O)CO1,3.53002,1.34142,1.1138,2.425,61.24,-0.2572,-0.0322,0.225,1057.7545,0.127925,-420.85682,-420.848377,-420.847432,-420.890545,29.797,-1522.9888158511,-1531.910738813,-1540.800658816,-1416.882691532 -gdb_10514,CCC1(CC1)CCO,2.60092,1.33768,1.03025,1.3994,78.05,-0.2608,0.079,0.3398,1237.9119,0.199128,-350.192332,-350.18265,-350.181706,-350.227012,35.561,-2005.8494612431,-2019.3264720361,-2031.774995578,-1860.7417700471 -gdb_10515,CCC1(CCO)CO1,3.09406,1.24286,1.00151,1.3562,70.67,-0.2564,0.075,0.3314,1225.9723,0.175248,-386.118097,-386.108647,-386.107702,-386.152688,33.947,-1822.933097779,-1834.7779576631,-1846.039861686,-1690.8844963821 -gdb_10516,CCC1(CC1)COC,2.60811,1.45816,1.09672,0.8957,79.12,-0.251,0.08,0.3309,1202.9556,0.198674,-350.186755,-350.177048,-350.176104,-350.221669,35.061,-2002.34984355,-2015.8111666181,-2028.25969016,-1857.3889894601 -gdb_10517,CCC1(COC)CN1,2.67422,1.45784,1.1006,0.8431,75.4,-0.2406,0.0747,0.3153,1180.5849,0.18746,-366.228342,-366.218759,-366.217815,-366.263308,34.157,-1879.8418889891,-1892.49184292,-1904.347370457,-1741.291039334 -gdb_10518,CCC1(COC)CO1,2.7443,1.44506,1.10091,1.4777,71.72,-0.2597,0.075,0.3347,1165.0133,0.174643,-386.111341,-386.101813,-386.100869,-386.146435,33.455,-1818.693646975,-1830.489561157,-1841.752092689,-1686.960682605 -gdb_10519,CCCC1(CC1)CC,2.56927,1.32949,1.02464,0.1475,85.29,-0.2609,0.0808,0.3417,1299.2601,0.222491,-314.272354,-314.26245,-314.261505,-314.307241,36.843,-2192.39721929,-2207.5126560821,-2221.146544125,-2034.304484357 -gdb_10520,CCCC1(CC)CO1,3.63072,1.13392,0.97619,1.6443,78.3,-0.258,0.0905,0.3485,1313.9497,0.198583,-350.198407,-350.188704,-350.18776,-350.233224,35.221,-2009.661578418,-2023.125411522,-2035.573935064,-1864.6398559551 -gdb_10521,CCCC1(CC1)OC,2.87911,1.34193,1.06742,0.9995,78.54,-0.2448,0.083,0.3277,1229.7404,0.198292,-350.188404,-350.178704,-350.17776,-350.223009,35.397,-2003.384605891,-2016.8503215221,-2029.298845064,-1858.22985152 -gdb_10522,CCCC1(CC1)CO,2.64715,1.34246,1.03945,1.3423,78.56,-0.2601,0.0728,0.3328,1245.6265,0.19897,-350.193938,-350.184169,-350.183225,-350.228944,35.613,-2006.8572406971,-2020.2796582071,-2032.728181749,-1861.9541174351 -gdb_10523,CCCC1(CO)CN1,2.78488,1.38988,1.0875,2.189,74.53,-0.2459,0.0658,0.3117,1186.9501,0.188419,-366.239046,-366.229719,-366.228775,-366.273319,34.173,-1886.558745325,-1899.3693415601,-1911.224869097,-1747.5730319331 -gdb_10524,CCCC1(CO)CO1,3.81036,1.138,0.99884,1.8784,70.99,-0.2608,0.0864,0.3473,1247.7704,0.175679,-386.123493,-386.11431,-386.113365,-386.1577,33.405,-1826.3191363431,-1838.3315411301,-1849.593445153,-1694.02957149 -gdb_10525,CCC1(CC1)OCC,2.61583,1.4982,1.12456,0.9905,78.75,-0.244,0.0847,0.3287,1188.5112,0.198131,-350.19366,-350.183948,-350.183003,-350.228349,35.519,-2006.6827931951,-2020.140978718,-2032.588874751,-1861.58074958 -gdb_10526,CCOC1(CC1)CO,2.67068,1.52571,1.14246,2.162,71.63,-0.251,0.079,0.3299,1132.2011,0.175052,-386.115832,-386.106478,-386.105533,-386.150408,33.941,-1821.5117898941,-1833.416890642,-1844.678794665,-1689.453775862 -gdb_10527,COC1(CC1)CCO,2.91985,1.34898,1.073,0.4191,71.27,-0.2472,0.0809,0.3281,1168.8598,0.174941,-386.10854,-386.099068,-386.098123,-386.142947,34.117,-1816.9359942661,-1828.7670489521,-1840.028952975,-1684.771931213 -gdb_10528,COCC1(CC1)OC,3.37741,1.32698,1.09043,1.5924,72.32,-0.2489,0.0862,0.3351,1167.9036,0.174397,-386.09989,-386.090329,-386.089385,-386.134565,33.701,-1811.5080414161,-1823.2832478011,-1834.545779333,-1679.512150775 -gdb_10529,COCC1(CC1)CO,2.7946,1.53915,1.16,2.9135,72.16,-0.2476,0.0736,0.3213,1110.9063,0.175926,-386.112462,-386.103292,-386.102348,-386.146406,33.278,-1819.3970845641,-1831.4176469681,-1842.6801785,-1686.942484844 -gdb_10530,COCC1(CO)CN1,2.76239,1.62216,1.18628,3.2457,68.55,-0.2429,0.0669,0.3098,1071.8443,0.16433,-402.150864,-402.141624,-402.14068,-402.185035,32.754,-1694.8905138381,-1705.9779703591,-1716.647505886,-1568.955732628 -gdb_10531,COCC1(CO)CO1,2.83385,1.56318,1.15093,2.3821,64.62,-0.255,0.0667,0.3217,1077.1499,0.151807,-422.032815,-422.023858,-422.022914,-422.066643,31.759,-1633.0846423921,-1643.4611312161,-1653.537670738,-1513.6721897281 -gdb_10532,C1CC1(CCO)CO,2.68379,1.34868,1.04429,2.6529,71.32,-0.2588,0.0706,0.3294,1185.1741,0.175534,-386.113631,-386.104061,-386.103117,-386.148595,34.346,-1820.1306425851,-1831.900201389,-1843.162732921,-1688.3161020451 -gdb_10533,OCCC1(CO)CN1,2.80733,1.39729,1.09033,2.1791,67.2,-0.2482,0.0634,0.3116,1128.2916,0.165155,-402.159601,-402.150527,-402.149583,-402.19363,32.906,-1700.3730599711,-1711.564682986,-1722.234218513,-1574.3491724831 -gdb_10534,OCCC1(CO)CO1,3.142,1.26451,1.02386,1.2231,63.48,-0.2565,0.0747,0.3312,1163.4329,0.152099,-422.041135,-422.032006,-422.031062,-422.075757,32.363,-1638.3055172721,-1648.574074548,-1658.65061407,-1519.391306754 -gdb_10535,CCCC1(CC1)C#C,2.86847,1.37172,1.05102,0.6675,81.58,-0.2395,0.0563,0.2958,1203.6349,0.175123,-311.832508,-311.823292,-311.822347,-311.866293,34.387,-1917.075135504,-1929.068087512,-1940.329991535,-1785.032809197 -gdb_10536,CCCC1(CC1)C#N,2.93362,1.3684,1.05751,4.0521,76.21,-0.2828,0.0373,0.3201,1179.1512,0.165062,-327.94124,-327.932412,-327.931467,-327.974852,32.145,-1836.701272748,-1848.0485179951,-1858.717426013,-1710.9277613511 -gdb_10537,CCCC1(CN1)C#C,2.8895,1.39442,1.05955,1.843,77.93,-0.243,0.0438,0.2869,1177.1711,0.163851,-327.870232,-327.861194,-327.86025,-327.903925,33.373,-1792.143113676,-1803.3585820331,-1814.02811756,-1666.4204305081 -gdb_10538,CCCC1(CN1)C#N,2.95428,1.39097,1.06592,4.8491,72.67,-0.2719,0.0234,0.2953,1153.1329,0.153624,-343.977421,-343.968737,-343.967793,-344.010951,31.266,-1710.801004533,-1721.349430823,-1731.425970345,-1591.353411365 -gdb_10539,CCCC1(CO1)C#C,2.94846,1.40305,1.06801,1.6257,74.28,-0.2602,0.026,0.2862,1156.5092,0.150988,-347.753387,-347.744404,-347.74346,-347.787172,32.665,-1731.092763066,-1741.454191674,-1751.530731196,-1612.1653748591 -gdb_10540,CCCC1(CO1)C#N,3.01542,1.3992,1.07414,3.7526,69.19,-0.2978,0.0042,0.3019,1132.8643,0.140692,-363.858638,-363.850001,-363.849056,-363.892261,30.605,-1648.534541481,-1658.2239079501,-1667.706823958,-1535.8828707831 -gdb_10541,CCNC1(CC1)C#N,2.994,1.43281,1.10306,4.6583,73.24,-0.2361,0.0311,0.2672,1128.6584,0.153206,-343.975549,-343.966781,-343.965837,-344.009155,31.834,-1709.626307685,-1720.1220232191,-1730.198562741,-1590.226405201 -gdb_10542,CCOC1(CC1)C#C,2.9235,1.5294,1.14,0.9375,75.15,-0.2408,0.0392,0.28,1104.4451,0.150801,-347.749315,-347.740362,-347.739418,-347.782986,32.896,-1728.5375464181,-1738.917800296,-1748.994339818,-1609.538622185 -gdb_10543,CCOC1(CC1)C#N,2.98097,1.52655,1.14764,3.6218,69.93,-0.2727,0.0195,0.2922,1080.431,0.140507,-363.856257,-363.847642,-363.846697,-363.88979,30.824,-1647.0404425521,-1656.743614219,-1666.226530227,-1534.332296044 -gdb_10544,CNCC1(CN1)C#N,2.99154,1.45948,1.10594,5.5795,70.05,-0.239,0.0246,0.2636,1104.487,0.142361,-360.010719,-360.002139,-360.001194,-360.044192,30.471,-1583.091627871,-1592.816134844,-1602.299050852,-1469.985640657 -gdb_10545,CNCC1(CO1)C#N,3.04527,1.47532,1.11981,4.4579,66.5,-0.2386,0.0053,0.2439,1081.2518,0.129582,-379.892462,-379.883959,-379.883015,-379.925973,29.734,-1521.1552345531,-1530.039506975,-1538.930054487,-1414.810656814 -gdb_10546,COCC1(CC1)C#C,2.9216,1.49044,1.12051,1.4102,75.31,-0.2411,0.0547,0.2959,1115.9563,0.151244,-347.74367,-347.734666,-347.733722,-347.777447,32.588,-1724.995258113,-1735.343509032,-1745.420048554,-1606.062849834 -gdb_10547,COCC1(CC1)C#N,2.98195,1.49272,1.13069,4.6332,70.02,-0.2689,0.0352,0.3041,1089.6281,0.141159,-363.852077,-363.843452,-363.842508,-363.885712,30.366,-1644.4174549321,-1654.114351509,-1663.597895026,-1531.773314342 -gdb_10548,COCC1(CN1)C#C,2.62838,1.8497,1.30267,1.3514,70.81,-0.2464,0.0331,0.2795,981.9382,0.140324,-363.780422,-363.771663,-363.770719,-363.814146,31.498,-1599.453297537,-1609.066107908,-1618.549651425,-1486.865005248 -gdb_10549,COCC1(CN1)C#N,2.67468,1.84721,1.31135,3.7373,65.64,-0.2763,0.012,0.2883,958.9734,0.130028,-379.887173,-379.878753,-379.877809,-379.920812,29.394,-1517.8363394521,-1526.772695121,-1535.663242633,-1411.572082865 -gdb_10550,COCC1(CO1)C#C,2.98843,1.53423,1.1329,2.5237,68,-0.2591,0.0253,0.2845,1072.2386,0.12704,-383.662026,-383.653271,-383.652327,-383.695707,30.869,-1537.4296804681,-1546.1564481311,-1555.046995643,-1431.551969425 -gdb_10551,COCC1(CO1)C#N,3.05805,1.53752,1.14441,4.7325,62.94,-0.2764,0.003,0.2794,1045.7883,0.116718,-399.766916,-399.758494,-399.75755,-399.800449,28.841,-1454.644928134,-1462.691476041,-1470.989027548,-1355.051719726 -gdb_10552,C#CC1(CC1)CCO,2.91297,1.38038,1.05642,1.1132,74.26,-0.242,0.0527,0.2947,1142.9584,0.151696,-347.75242,-347.743397,-347.742453,-347.786101,33.131,-1730.485961863,-1740.8222901111,-1750.898829633,-1611.49331272 -gdb_10553,C1CC1(CCO)C#N,2.97947,1.37759,1.06302,3.3674,68.95,-0.2745,0.0335,0.308,1118.4135,0.141571,-363.86086,-363.852212,-363.851268,-363.8944,30.909,-1649.9288664791,-1659.611330349,-1669.094873866,-1537.2251125341 -gdb_10554,OCCC1(CN1)C#C,2.83657,1.64043,1.27083,2.023,70.65,-0.239,0.046,0.2849,1004.3863,0.140577,-363.792448,-363.783694,-363.78275,-363.825813,32.038,-1606.999720771,-1616.6156686871,-1626.099212204,-1494.186152751 -gdb_10555,OCCC1(CN1)C#N,2.87408,1.64814,1.28329,4.3321,65.4,-0.2657,0.0257,0.2913,978.2415,0.130357,-379.900085,-379.891723,-379.890778,-379.933258,29.886,-1525.93873566,-1534.9114868511,-1543.801406854,-1419.3820598791 -gdb_10556,OCCC1(CO1)C#C,2.99341,1.41149,1.07404,0.9878,67,-0.2619,0.0223,0.2842,1096.4615,0.12751,-383.673051,-383.664249,-383.663305,-383.706768,31.427,-1544.347967193,-1553.0452419331,-1561.935789445,-1438.4928464741 -gdb_10557,OCCC1(CO1)C#N,3.06349,1.40762,1.07996,2.6959,61.96,-0.2792,0.0001,0.2792,1072.9696,0.117167,-399.777901,-399.769441,-399.768497,-399.811468,29.374,-1461.538114499,-1469.560817064,-1477.858368571,-1361.9662413971 -gdb_10558,CCCC1(CC1)C=O,2.81126,1.43161,1.08195,2.8019,76.36,-0.2479,-0.0149,0.233,1170.8098,0.17547,-349.015714,-349.006649,-349.005705,-349.049607,32.983,-1895.3626965951,-1907.449774953,-1918.712306485,-1763.132117588 -gdb_10559,CCCC1(CN1)C=O,2.82462,1.44776,1.08721,2.8792,72.47,-0.247,-0.0236,0.2234,1147.8451,0.164154,-365.053996,-365.045054,-365.04411,-365.08784,32.133,-1770.780824789,-1782.0559065011,-1792.725442028,-1644.8968718081 -gdb_10560,CCCC1(CO1)C=O,2.84342,1.45961,1.09283,2.0923,69.07,-0.2576,-0.037,0.2206,1129.77,0.151271,-384.93536,-384.926488,-384.925544,-384.969281,31.411,-1708.6066055601,-1719.0370601581,-1729.11359968,-1589.5085349051 -gdb_10561,CCOC1(CC1)C=O,2.81776,1.61942,1.17344,2.7702,70.17,-0.241,-0.0202,0.2208,1073.3032,0.151074,-384.9317,-384.922881,-384.921937,-384.965602,31.607,-1706.30992262,-1716.773635195,-1726.850174717,-1587.199929294 -gdb_10562,COCC1(CC1)C=O,3.60629,1.29675,1.08161,3.4653,69.89,-0.2468,-0.0198,0.2271,1137.1801,0.151509,-384.927489,-384.918543,-384.917599,-384.961585,31.223,-1703.667482221,-1714.0515011531,-1724.128040675,-1584.6792256411 -gdb_10563,COCC1(CN1)C=O,2.52923,1.91461,1.33945,1.9036,65.31,-0.2499,-0.029,0.2209,960.8236,0.140673,-400.964746,-400.956103,-400.955159,-400.998602,30.168,-1578.4424136901,-1588.1273875961,-1597.610931113,-1465.6809289171 -gdb_10564,COCC1(CO1)C=O,2.92704,1.59508,1.17074,2.681,62.77,-0.2572,-0.0357,0.2215,1040.676,0.127175,-420.844043,-420.835345,-420.8344,-420.87797,29.69,-1514.9711333581,-1523.733041525,-1532.622961528,-1408.9917658571 -gdb_10565,C1CC1(CCO)C=O,2.84527,1.4349,1.08394,2.547,68.94,-0.2532,-0.0204,0.2328,1113.6865,0.152266,-384.936392,-384.927601,-384.926657,-384.970026,31.663,-1709.2541948481,-1719.735477675,-1729.812017197,-1589.97602911 -gdb_10566,OCCC1(CN1)C=O,2.86052,1.45077,1.0887,2.3393,65.12,-0.252,-0.0293,0.2228,1091.2338,0.140904,-400.974296,-400.965624,-400.96468,-401.007902,30.824,-1584.43512464,-1594.1019007851,-1603.585444302,-1471.516762617 -gdb_10567,OCCC1(CO1)C=O,2.884,1.47084,1.09904,1.4568,61.85,-0.2602,-0.0403,0.2199,1070.5119,0.127758,-420.85488,-420.846172,-420.845228,-420.888773,30.194,-1521.771448391,-1530.527081468,-1539.41762898,-1415.7707455841 -gdb_10568,CC1CC1(C#C)C#C,2.58672,1.88538,1.31209,1.1487,78.35,-0.2349,0.0298,0.2647,978.8897,0.127118,-309.389892,-309.381211,-309.380267,-309.422473,32.653,-1640.014851788,-1648.7893101351,-1657.679857647,-1533.9589281891 -gdb_10569,CC1CC1(C#C)C#N,2.56952,1.91785,1.32181,4.3526,72.83,-0.2629,0.009,0.2719,953.437,0.116998,-325.49688,-325.488595,-325.487651,-325.529284,30.394,-1558.546613336,-1566.680384994,-1574.977936501,-1458.7569946111 -gdb_10570,CC1CC1(C#N)C#N,2.64571,1.90412,1.33498,5.0115,67.59,-0.302,-0.0133,0.2887,929.007,0.106717,-341.600674,-341.592758,-341.591814,-341.63289,28.285,-1475.0741111381,-1482.5502533641,-1490.254808866,-1381.543894688 -gdb_10571,CC1NC1(C#C)C#C,2.62188,1.92323,1.30462,1.4307,75.12,-0.2409,0.0125,0.2534,961.5393,0.115668,-325.429947,-325.421416,-325.420471,-325.46247,31.733,-1516.545553439,-1524.5249578831,-1532.821881881,-1416.830608285 -gdb_10572,CC1NC1(C#C)C#N,2.59785,1.95853,1.31536,3.2046,69.72,-0.269,-0.0095,0.2595,936.3432,0.105423,-341.534879,-341.526726,-341.525782,-341.567232,29.547,-1433.787156483,-1441.114579076,-1448.819134578,-1340.342908766 -gdb_10573,CC1NC1(C#N)C#N,2.66996,1.94475,1.32808,4.5355,64.51,-0.2992,-0.0324,0.2667,912.5017,0.095021,-357.636796,-357.628988,-357.628044,-357.668971,27.531,-1349.136819892,-1355.791552837,-1362.903112334,-1261.95824954 -gdb_10574,CC1OC1(C#C)C#C,2.69284,1.92713,1.3026,1.7928,71.2,-0.2599,-0.004,0.2559,946.8785,0.102762,-345.310787,-345.302355,-345.301411,-345.34327,30.975,-1454.042519494,-1461.195494585,-1468.900050087,-1361.040038113 -gdb_10575,CC1OC1(C#C)C#N,2.67007,1.9606,1.31178,4.2483,65.81,-0.2866,-0.0265,0.2602,922.3413,0.09246,-361.414248,-361.406175,-361.405231,-361.446579,28.849,-1370.361056799,-1376.850127368,-1383.961686865,-1283.640568017 -gdb_10576,CC1OC1(C#N)C#N,2.75539,1.94358,1.32444,4.3323,60.71,-0.3282,-0.051,0.2772,898.5648,0.081981,-377.513968,-377.506224,-377.50528,-377.546134,26.893,-1284.332082935,-1290.138423712,-1296.656987204,-1203.885429135 -gdb_10577,CN1CC1(C#C)C#C,2.65715,1.95873,1.35232,1.2761,75.36,-0.2348,0.0126,0.2475,941.1591,0.115236,-325.417913,-325.409429,-325.408485,-325.450306,31.613,-1508.994110133,-1517.0030075,-1525.300559007,-1409.197588809 -gdb_10578,CN1CC1(C#C)C#N,2.63168,1.9938,1.36307,4.8411,69.79,-0.258,-0.0085,0.2494,916.5376,0.105016,-341.523379,-341.51526,-341.514316,-341.555621,29.443,-1426.570802983,-1433.9195608821,-1441.624116384,-1333.056901767 -gdb_10579,CN1CC1(C#N)C#N,2.70803,1.97733,1.37807,4.5939,64.63,-0.2862,-0.0318,0.2544,892.5884,0.094628,-357.625179,-357.617403,-357.616458,-357.657255,27.423,-1341.847047839,-1348.5218610721,-1355.63279306,-1254.606354096 -gdb_10580,NC1CC1(C#C)C#N,2.63401,1.91074,1.32416,4.1654,70.37,-0.2412,0.0073,0.2485,928.0102,0.106054,-341.541597,-341.53342,-341.532476,-341.57388,30.108,-1438.002761945,-1445.315124322,-1453.019679824,-1344.514588598 -gdb_10581,NC1CC1(C#N)C#N,2.71583,1.89415,1.33446,4.2437,65.41,-0.2636,-0.0137,0.2499,904.8852,0.095717,-357.645868,-357.638057,-357.637113,-357.677969,28.075,-1354.82958154,-1361.482431958,-1368.593991455,-1267.604575522 -gdb_10582,OC1CC1(C#C)C#C,2.7575,1.88161,1.33712,0.917,71.16,-0.2403,0.0184,0.2587,924.0213,0.103276,-345.311715,-345.303279,-345.302335,-345.344117,31.428,-1454.624847846,-1461.775312901,-1469.479868403,-1361.571538236 -gdb_10583,OC1CC1(C#C)C#N,2.73386,1.91074,1.34644,3.7737,65.85,-0.2683,-0.0026,0.2657,899.61,0.09314,-361.417376,-361.409353,-361.408409,-361.449553,29.189,-1372.323904951,-1378.84435097,-1385.955910467,-1285.506779783 -gdb_10584,OC1CC1(C#N)C#N,2.71124,1.93819,1.34361,4.2004,60.87,-0.2919,-0.0158,0.2761,882.5769,0.083065,-377.521268,-377.5137,-377.512756,-377.553181,26.96,-1288.9128986351,-1294.829680996,-1301.348244488,-1208.3074850581 -gdb_10585,CC1CC1(C=O)C#C,2.98434,1.72394,1.32707,2.1291,73.1,-0.2505,-0.0314,0.2191,963.0695,0.127484,-346.574479,-346.565961,-346.565017,-346.607032,31.313,-1619.169002808,-1628.0451176131,-1636.935665125,-1512.8394852851 -gdb_10586,CC1CC1(C=O)C#N,2.96974,1.74695,1.33761,2.886,67.62,-0.2766,-0.0508,0.2258,936.9028,0.117332,-362.680634,-362.672508,-362.671564,-362.712981,29.116,-1537.1780493591,-1545.4109674391,-1553.708518946,-1437.0966389491 -gdb_10587,CC1NC1(C=O)C#C,2.70618,1.8319,1.29677,3.2244,69.47,-0.2488,-0.0317,0.2172,962.7286,0.115997,-362.611113,-362.602655,-362.601711,-362.643961,30.454,-1493.55299617,-1501.5775812621,-1509.875132769,-1393.785967769 -gdb_10588,CC1NC1(C=O)C#N,2.72066,1.85107,1.31029,4.9202,64.14,-0.275,-0.052,0.223,937.1145,0.105644,-378.715376,-378.707267,-378.706322,-378.748049,28.397,-1410.374795693,-1417.729201173,-1425.433129166,-1316.875327184 -gdb_10589,CC1OC1(C=O)C#C,3.11773,1.76625,1.31716,3.0283,65.87,-0.2624,-0.0503,0.212,931.7524,0.102982,-382.490509,-382.482192,-382.481247,-382.523055,29.727,-1430.143839229,-1437.368350346,-1445.072278339,-1336.924867243 -gdb_10590,CC1OC1(C=O)C#N,3.09961,1.7886,1.32609,3.0803,60.58,-0.2875,-0.072,0.2155,906.7922,0.09263,-398.593002,-398.585043,-398.584099,-398.62534,27.696,-1345.8549478221,-1352.414926908,-1359.526486405,-1258.882827931 -gdb_10591,CN1CC1(C=O)C#C,3.09064,1.77343,1.3639,1.0252,70.28,-0.2431,-0.0467,0.1964,928.0231,0.115595,-362.599828,-362.591497,-362.590553,-362.632218,30.313,-1486.471557105,-1494.57583584,-1502.873387347,-1386.417129582 -gdb_10592,CN1CC1(C=O)C#N,3.07275,1.79647,1.37481,2.8878,64.74,-0.2649,-0.0667,0.1982,902.6373,0.105326,-378.704463,-378.696489,-378.695544,-378.736671,28.233,-1403.526789976,-1410.965909171,-1418.669837164,-1309.735529782 -gdb_10593,OC1CC1(C=O)C#C,3.35827,1.70838,1.35665,2.2258,66.48,-0.2413,-0.0414,0.1999,904.6811,0.104364,-382.501034,-382.493208,-382.492264,-382.532788,29.42,-1436.7483714541,-1444.28098949,-1451.985544992,-1343.0324123401 -gdb_10594,OC1CC1(C=O)C#N,3.34466,1.72883,1.36678,2.3131,61.21,-0.272,-0.0602,0.2117,878.9601,0.094176,-398.606268,-398.598823,-398.597879,-398.637828,27.251,-1354.1794822161,-1361.0620009281,-1368.173560425,-1266.7191603231 -gdb_10595,CC1CC1(C=O)C=O,2.9714,1.76259,1.32317,0.7415,67.5,-0.2539,-0.0451,0.2089,946.1145,0.127904,-383.756382,-383.748054,-383.74711,-383.788923,29.864,-1596.638919672,-1605.6336336781,-1614.52418119,-1490.0458483691 -gdb_10596,CC1NC1(C=O)C=O,2.30295,2.14165,1.29937,2.3436,63.88,-0.257,-0.0492,0.2078,943.1638,0.116626,-399.796689,-399.78844,-399.787495,-399.829475,28.931,-1473.327753591,-1481.482860555,-1489.779784553,-1373.26579596 -gdb_10597,CC1OC1(C=O)C=O,2.96013,1.78425,1.34177,2.7999,60.3,-0.2573,-0.0617,0.1956,919.8843,0.103321,-419.671171,-419.663,-419.662056,-419.703795,28.44,-1406.8350174241,-1414.150517346,-1421.855072848,-1313.4089674681 -gdb_10598,CN1CC1(C=O)C=O,2.99805,1.79629,1.35619,2.4099,64.04,-0.244,-0.0512,0.1929,921.5365,0.116019,-399.781971,-399.773747,-399.772803,-399.81458,28.999,-1464.092076129,-1472.2628708181,-1480.560422325,-1363.919049405 -gdb_10599,OC1CC1(C=O)C=O,3.37475,1.74569,1.35695,0.8454,61.81,-0.2606,-0.0483,0.2123,886.0748,0.104686,-419.684298,-419.676626,-419.675682,-419.716057,28.041,-1415.0723280671,-1422.7009549801,-1430.405510482,-1321.103482826 -gdb_10600,CC1CC1(CO)CO,2.95984,1.51787,1.20857,2.4837,71.27,-0.2513,0.0633,0.3146,1075.7553,0.17637,-386.122242,-386.113119,-386.112175,-386.15556,34.056,-1825.5341225841,-1837.584177911,-1848.846709443,-1692.68670223 -gdb_10601,CC1NC1(CO)CO,3.01565,1.57132,1.24068,2.3215,67.71,-0.2513,0.0675,0.3188,1039.825,0.165289,-402.168594,-402.159669,-402.158725,-402.20197,32.928,-1706.016248408,-1717.301370264,-1727.970905791,-1579.582597543 -gdb_10602,CC1OC1(CO)CO,3.10892,1.5989,1.22174,2.7968,63.88,-0.259,0.0645,0.3235,1024.7392,0.152211,-422.049895,-422.041027,-422.040083,-422.083295,32.44,-1643.8024961121,-1654.234833237,-1664.311372759,-1524.1214695961 -gdb_10603,CCC1(CC)CC1C,2.17152,1.64815,1.25206,0.0976,85.31,-0.2549,0.0823,0.3373,1171.9424,0.222131,-314.272914,-314.262845,-314.261901,-314.307468,37.552,-2192.74862433,-2207.7605221371,-2221.395037689,-2034.4469289 -gdb_10604,CCC1(CC)CC1O,2.52084,1.66908,1.20541,1.2794,78.1,-0.249,0.0777,0.3267,1113.182,0.198468,-350.196618,-350.186825,-350.185881,-350.230935,36.37,-2008.5389648171,-2021.9463221111,-2034.394845653,-1863.203487854 -gdb_10605,CCC1(CN1C)CC,2.05437,1.90992,1.20389,1.1328,82.56,-0.2186,0.0873,0.3059,1150.3087,0.20997,-330.306151,-330.296062,-330.295118,-330.34136,36.778,-2065.000969619,-2079.1111369931,-2092.15265654,-1913.4876665511 -gdb_10606,CCC1(CC)OC1C,2.46904,1.68283,1.18743,1.7363,78.09,-0.2528,0.0786,0.3314,1137.1078,0.197761,-350.204628,-350.194647,-350.193703,-350.23965,36.184,-2013.5653119071,-2026.854697509,-2039.303221051,-1868.672228789 -gdb_10607,CCC1(CC1C)OC,2.34419,1.70709,1.3075,1.1649,78.52,-0.2396,0.0846,0.3242,1101.9959,0.197852,-350.189914,-350.180023,-350.179079,-350.224199,36.13,-2004.332144481,-2017.6780058931,-2030.126529435,-1858.9765872301 -gdb_10608,CCC1(CC1O)OC,2.33437,1.7719,1.33471,0.9909,71.42,-0.2418,0.0796,0.3214,1045.7037,0.174331,-386.11246,-386.102907,-386.101963,-386.146413,34.843,-1819.3958295461,-1831.1760560031,-1842.438587535,-1686.9468774071 -gdb_10609,CCC1(CO)CC1C,2.50639,1.65601,1.19998,1.3093,78.41,-0.2577,0.0723,0.33,1116.2714,0.198641,-350.194611,-350.184729,-350.183784,-350.229027,36.314,-2007.279554254,-2020.6310632471,-2033.07895928,-1862.006200682 -gdb_10610,CCC1(CO)CC1O,2.56033,1.70219,1.22394,1.6266,71.33,-0.2499,0.0693,0.3192,1057.4447,0.175083,-386.117566,-386.107997,-386.107053,-386.151623,35.062,-1822.5998905001,-1834.3700768131,-1845.632608345,-1690.216199297 -gdb_10611,CCC1(CO)CN1C,2.12464,1.86088,1.31997,1.9857,75.04,-0.2292,0.0824,0.3116,1070.9826,0.187387,-366.231104,-366.221568,-366.220624,-366.265274,34.928,-1881.5750688471,-1894.254515701,-1906.110043238,-1742.524722028 -gdb_10612,CCC1(CO)NC1C,2.65862,1.61216,1.19786,1.4647,75.01,-0.2406,0.0625,0.3031,1104.5666,0.187623,-366.239701,-366.230083,-366.229139,-366.273828,35.28,-1886.9697637201,-1899.597754836,-1911.453282373,-1747.892434014 -gdb_10613,CCC1(CO)OC1C,2.4804,1.73284,1.20424,2.0534,70.83,-0.2549,0.0802,0.3351,1079.8625,0.174833,-386.127997,-386.118463,-386.117519,-386.162224,34.516,-1829.1454368791,-1840.9375860071,-1852.2001175391,-1696.868422206 -gdb_10614,CN1CC1(CO)CO,2.4776,1.86269,1.50914,2.0232,67.59,-0.2351,0.0667,0.3018,953.1197,0.164772,-402.157219,-402.148321,-402.147377,-402.190463,32.873,-1698.878333533,-1710.180398132,-1720.849933659,-1572.36185148 -gdb_10615,COC1(CO)CC1C,2.89586,1.62509,1.26976,1.4047,72.1,-0.2406,0.0702,0.3108,1051.7918,0.174449,-386.111123,-386.101426,-386.100482,-386.145242,34.861,-1818.5568500131,-1830.246715174,-1841.509246706,-1686.212064368 -gdb_10616,COC1(CO)CC1O,2.89808,1.72572,1.28775,1.3101,63.75,-0.2349,0.0613,0.2963,983.6735,0.151367,-422.032788,-422.023641,-422.022697,-422.066369,33.222,-1633.067699649,-1643.3249617631,-1653.401501285,-1513.5002522621 -gdb_10617,OCC1(CO)CC1O,2.95089,1.57996,1.24447,3.3604,64.44,-0.2454,0.0565,0.3019,1011.4445,0.152419,-422.043078,-422.034108,-422.033163,-422.076302,33.113,-1639.524767259,-1649.8930984661,-1659.969010479,-1519.733299159 -gdb_10618,CC1CC1(CO)C#C,2.60876,1.69825,1.25146,1.5688,75.06,-0.2473,0.044,0.2913,1036.8168,0.151609,-347.755729,-347.746666,-347.745722,-347.78907,33.547,-1732.562389144,-1742.8736170321,-1752.950156554,-1613.356386941 -gdb_10619,CC1CC1(CO)C#N,2.58158,1.72317,1.25965,3.5787,69.53,-0.2795,0.0261,0.3056,1013.6202,0.14128,-363.863542,-363.854782,-363.853837,-363.896887,31.487,-1651.611845617,-1661.2240284791,-1670.706944487,-1538.7857274171 -gdb_10620,CC1NC1(CN)C#N,2.52547,1.79831,1.26684,4.2303,69.98,-0.2469,0.0223,0.2691,1009.9038,0.142447,-360.025634,-360.016816,-360.015872,-360.059008,31.553,-1592.450924606,-1602.026084437,-1611.509627954,-1479.282814001 -gdb_10621,CC1NC1(CO)C#C,2.94422,1.68919,1.29066,2.4392,71.8,-0.2473,0.0253,0.2726,988.5147,0.140745,-363.802661,-363.794063,-363.793119,-363.835273,32.21,-1613.408470188,-1623.122309508,-1632.605853025,-1500.122387891 -gdb_10622,CC1NC1(CO)C#N,2.49895,1.82257,1.2708,4.2482,66.28,-0.2722,0.0125,0.2848,988.6027,0.130009,-379.905132,-379.896561,-379.895617,-379.938517,30.492,-1529.105773583,-1537.9473753931,-1546.837922905,-1422.68212971 -gdb_10623,CC1OC1(CN)C#N,2.61594,1.79783,1.26805,5.2431,66.18,-0.2539,0.0104,0.2644,993.4761,0.129325,-379.905245,-379.896476,-379.895532,-379.938607,31.003,-1529.1766821,-1537.894037128,-1546.78458464,-1422.73860552 -gdb_10624,CC1OC1(CO)C#C,2.58863,1.8041,1.26399,2.2301,67.71,-0.2612,0.0214,0.2826,995.8855,0.127198,-383.679246,-383.67036,-383.669416,-383.712741,32.035,-1548.235385448,-1556.879949432,-1565.770496944,-1442.240957731 -gdb_10625,CC1OC1(CO)C#N,2.62738,1.80291,1.26975,4.8703,62.48,-0.2889,0.0006,0.2896,973.4342,0.11684,-399.784137,-399.775597,-399.774652,-399.817429,29.997,-1465.451260623,-1473.423762468,-1481.720686466,-1365.706822546 -gdb_10626,CCC1(CC1C)C#C,2.46596,1.71823,1.23862,0.8715,82.11,-0.236,0.0574,0.2934,1086.9273,0.174738,-311.833738,-311.824345,-311.823401,-311.867276,35.107,-1917.846971574,-1929.7288544891,-1940.991386021,-1785.649650544 -gdb_10627,CCC1(CC1C)C#N,2.50016,1.72278,1.24852,4.2696,76.54,-0.277,0.0389,0.3159,1061.6945,0.164522,-327.942953,-327.933899,-327.932955,-327.976424,32.94,-1837.776195665,-1848.9816238781,-1859.651159405,-1711.9142054991 -gdb_10628,CCC1(CC1O)C#C,2.46305,1.7839,1.26288,1.6709,74.66,-0.2401,0.0496,0.2897,1029.3966,0.150941,-347.756298,-347.747166,-347.746222,-347.789593,33.942,-1732.9194417651,-1743.1873715321,-1753.263911054,-1613.6845741481 -gdb_10629,CCC1(CC1O)C#N,2.48223,1.79703,1.27399,4.5395,69.27,-0.2788,0.0312,0.31,1003.9745,0.140834,-363.864629,-363.855873,-363.854929,-363.897797,31.708,-1652.2939479,-1661.908640798,-1671.392184315,-1539.3567606071 -gdb_10630,CCC1(CN1C)C#C,2.46893,1.8814,1.33458,1.5214,78.69,-0.2289,0.0445,0.2734,1016.5293,0.162675,-327.862682,-327.853478,-327.852534,-327.895947,34.193,-1787.405420726,-1798.516722589,-1809.186258116,-1661.414163706 -gdb_10631,CCC1(CN1C)C#N,2.46602,1.9052,1.34727,4.8034,73.15,-0.2518,0.0248,0.2766,991.5261,0.152637,-343.970351,-343.961536,-343.960592,-344.003412,31.999,-1706.364515903,-1716.8307385141,-1726.907278036,-1586.6226210141 -gdb_10632,CCC1(NC1C)C#C,2.52137,1.74959,1.24153,1.0333,78.84,-0.2358,0.0393,0.2751,1064.329,0.163318,-327.878212,-327.868905,-327.867961,-327.911833,34.285,-1797.150635496,-1808.197303932,-1818.866839459,-1671.38277168 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-gdb_10669,C#CC1(CC1)C(=O)N,2.83959,2.10567,1.33427,2.7673,68.54,-0.2469,0.0245,0.2714,903.0607,0.117495,-362.657487,-362.649239,-362.648294,-362.689938,30.805,-1522.653098536,-1530.809460518,-1539.106384516,-1422.636949062 -gdb_10670,C1CC1(C#N)C(=O)N,2.8228,2.14951,1.34779,0.7408,63.25,-0.2702,0.005,0.2752,877.6767,0.107332,-378.764338,-378.756479,-378.755535,-378.796616,28.597,-1441.098891351,-1448.610174081,-1456.314729583,-1347.351556787 -gdb_10671,NC(=O)C1(CN1)C#C,2.88583,2.12786,1.34986,3.2291,64.92,-0.2525,0.0072,0.2598,880.0094,0.106504,-378.696133,-378.688167,-378.687223,-378.728265,29.593,-1398.299640006,-1405.743779273,-1413.448334775,-1304.460689128 -gdb_10672,NC(=O)C1(CN1)C#N,2.86845,2.17304,1.36331,2.6196,59.73,-0.2805,-0.0133,0.2672,854.8996,0.09615,-394.801263,-394.793652,-394.792708,-394.83324,27.508,-1315.665489832,-1322.443214541,-1329.554774038,-1228.106649026 -gdb_10673,NC(=O)C1(CO1)C#C,2.95986,2.03212,1.37868,2.3895,60.51,-0.2533,-0.0012,0.2521,869.5698,0.093399,-398.569287,-398.561405,-398.56046,-398.601493,28.939,-1330.973571887,-1337.581869166,-1344.692801154,-1243.918620808 -gdb_10674,NC(=O)C1(CO1)C#N,2.97898,2.05103,1.38841,5.6108,55.47,-0.2762,-0.0242,0.252,846.1578,0.083033,-414.672028,-414.664494,-414.66355,-414.704038,26.911,-1246.840302712,-1252.77779287,-1259.296356362,-1166.039733836 -gdb_10675,CC(=O)C1(CC1)C=O,2.49156,2.29252,1.32444,2.022,66.67,-0.2512,-0.0286,0.2226,920.7208,0.127993,-383.763845,-383.755531,-383.754587,-383.797308,29.779,-1601.3220193391,-1610.325518471,-1619.216065983,-1495.307511334 -gdb_10676,CC(=O)C1(CN1)C=O,2.52765,2.28827,1.35496,1.7206,63.07,-0.261,-0.0406,0.2204,895.5352,0.116723,-399.803825,-399.79563,-399.794686,-399.83685,28.846,-1477.8056578151,-1485.994650265,-1494.292201772,-1377.893674835 -gdb_10677,CC(=O)C1(CO1)C=O,2.54306,2.31701,1.33114,1.6486,59.32,-0.2591,-0.0551,0.204,887.6272,0.103397,-419.674608,-419.666407,-419.665463,-419.708499,28.364,-1408.991765857,-1416.2884405091,-1423.992996011,-1316.360769804 -gdb_10678,C1CC1(C=O)C(=O)N,2.60844,2.31437,1.35362,1.7548,63.16,-0.2529,-0.0354,0.2176,884.3023,0.118417,-399.841964,-399.834217,-399.833273,-399.874102,28.748,-1501.7382235661,-1510.208340048,-1518.505891555,-1401.269640103 -gdb_10679,NC(=O)C1(CN1)C=O,2.66876,2.32345,1.37262,1.3408,59.47,-0.2658,-0.0455,0.2203,860.0802,0.107345,-415.881743,-415.874201,-415.873256,-415.913592,27.691,-1378.095732733,-1385.805308307,-1393.5092363,-1283.823173136 -gdb_10680,NC(=O)C1(CO1)C=O,2.66561,2.34343,1.35849,2.3684,55.97,-0.26,-0.0594,0.2006,851.592,0.093947,-435.752053,-435.744472,-435.743527,-435.784193,27.307,-1308.985029018,-1315.781578997,-1322.892510985,-1221.632638673 -gdb_10681,CC(C)C1(CC1)C#C,2.30279,1.86912,1.48633,0.6781,80.86,-0.2402,0.0549,0.2951,1004.9679,0.174743,-311.833819,-311.824636,-311.823692,-311.866902,35.005,-1917.897799803,-1929.9114596081,-1941.17399114,-1785.414962178 -gdb_10682,CC(C)C1(CC1)C#N,2.34171,1.86963,1.50327,4.0484,75.48,-0.2834,0.0362,0.3196,980.409,0.16446,-327.942798,-327.933931,-327.932986,-327.975846,32.871,-1837.67893177,-1849.001704166,-1859.670612184,-1711.551505297 -gdb_10683,CC(C)C1(CN1)C#C,2.7452,1.80481,1.32985,2.011,77.33,-0.2424,0.043,0.2854,1004.2524,0.163585,-327.868229,-327.859264,-327.85832,-327.901272,33.968,-1790.886213149,-1802.1474896631,-1812.81702519,-1664.7556491311 -gdb_10684,CC(C)C1(CN1)C#N,2.74993,1.83258,1.33665,5.0145,71.95,-0.2705,0.0235,0.294,979.1211,0.153223,-343.975819,-343.967155,-343.966211,-344.008876,31.919,-1709.7957351151,-1720.3567115851,-1730.433251107,-1590.0513301901 -gdb_10685,CC(C)C1(CO1)C#C,2.83433,1.82622,1.33919,1.6644,73.67,-0.2606,0.0267,0.2873,982.4492,0.150813,-347.752626,-347.743748,-347.742804,-347.785664,33.202,-1730.6152287171,-1741.04254577,-1751.119085292,-1611.2190912871 -gdb_10686,CC(C)C1(CO1)C#N,2.8352,1.85002,1.348,3.8706,68.46,-0.2973,0.0052,0.3025,957.8777,0.140529,-363.85814,-363.849599,-363.848655,-363.891067,31.133,-1648.222041999,-1657.9716493321,-1667.455192849,-1535.1336250371 -gdb_10687,CC(N)C1(CN1)C#N,2.82161,1.8889,1.34065,5.5392,68.65,-0.2641,0.0261,0.2902,946.9437,0.142793,-360.024718,-360.016241,-360.015296,-360.05738,31.284,-1591.876126362,-1601.665266762,-1611.14818277,-1478.2612293491 -gdb_10688,CC(N)C1(CO1)C#N,2.86526,1.91766,1.34656,3.7971,65.12,-0.2576,0.0039,0.2615,928.8814,0.129713,-379.904434,-379.89604,-379.895096,-379.937074,30.658,-1528.667772301,-1537.6204432041,-1546.510990716,-1421.776634223 -gdb_10689,CC(O)C1(CC1)C#C,2.33095,1.93568,1.50123,1.3206,73.95,-0.25,0.0421,0.2921,957.6639,0.151173,-347.760302,-347.751349,-347.750405,-347.793329,33.751,-1735.4319878011,-1745.812241679,-1755.888781201,-1616.028947772 -gdb_10690,CC(O)C1(CC1)C#N,2.37712,1.92395,1.51289,3.2556,68.59,-0.2798,0.0247,0.3046,935.7366,0.140938,-363.868076,-363.859449,-363.858505,-363.901079,31.608,-1654.456971423,-1664.152612982,-1673.636156499,-1541.416245145 -gdb_10691,CC(O)C1(CN1)C#C,2.83532,1.90394,1.3328,2.7014,70.43,-0.2405,0.0391,0.2796,950.2089,0.140025,-363.798313,-363.789515,-363.788571,-363.831183,32.78,-1610.6800610561,-1620.268398576,-1629.751942093,-1497.555876081 -gdb_10692,CC(O)C1(CN1)C#N,2.38757,1.96535,1.51781,4.0336,65.1,-0.2777,0.0149,0.2926,914.0241,0.129549,-379.904114,-379.895642,-379.894698,-379.937079,30.687,-1528.466969421,-1537.370694622,-1546.261242134,-1421.779771768 -gdb_10693,CC(O)C1(CO1)C#C,2.90166,1.91332,1.33977,1.2576,66.69,-0.2627,0.0164,0.2791,931.2122,0.127583,-383.682115,-383.673657,-383.672713,-383.714692,31.653,-1550.0357087691,-1558.948846605,-1567.839394117,-1443.46522779 -gdb_10694,CC(O)C1(CO1)C#N,2.9025,1.92781,1.35117,2.5612,61.62,-0.29,-0.0049,0.2851,907.7086,0.11707,-399.786396,-399.778215,-399.777271,-399.818886,29.745,-1466.8688034541,-1475.06658103,-1483.364132537,-1366.621103159 -gdb_10695,CN(C)C1(CC1)C#N,2.39603,1.99858,1.56486,3.5202,72.78,-0.2367,0.0314,0.268,933.36,0.152934,-343.973198,-343.964543,-343.963599,-344.005913,31.868,-1708.151034026,-1718.717658077,-1728.794197599,-1588.192021023 -gdb_10696,CC(C)C1(CC1)C=O,2.77449,1.56179,1.42019,2.8065,75.25,-0.2459,-0.021,0.2249,1026.6079,0.175027,-349.013648,-349.004539,-349.003595,-349.047062,33.637,-1894.066263001,-1906.1257309631,-1917.388262495,-1761.535107183 -gdb_10697,CC(C)C1(CN1)C=O,2.44175,1.95579,1.38397,2.9488,71.64,-0.246,-0.0228,0.2232,981.4509,0.163988,-365.052393,-365.043584,-365.042639,-365.085441,32.622,-1769.774927862,-1781.1334682711,-1791.802376289,-1643.3914777171 -gdb_10698,CC(C)C1(CO1)C=O,2.5102,1.95855,1.39125,2.14,68.25,-0.2564,-0.0362,0.2202,962.9929,0.151094,-384.934697,-384.925944,-384.924999,-384.967832,31.908,-1708.1905670931,-1718.6956952621,-1728.771607275,-1588.599274364 -gdb_10699,CC(O)C1(CC1)C=O,2.48165,1.93747,1.54461,3.1497,68.66,-0.2561,-0.0291,0.227,929.3235,0.1521,-384.944222,-384.935707,-384.934763,-384.976802,31.878,-1714.1675903181,-1724.822065629,-1734.898605151,-1594.228030094 -gdb_10700,CC(O)C1(CN1)C=O,2.55225,2.07707,1.37069,2.6488,65,-0.2474,-0.025,0.2224,928.5134,0.140476,-400.981988,-400.973376,-400.972432,-401.014849,31.414,-1589.2619238681,-1598.966350553,-1608.44989407,-1475.87606764 -gdb_10701,CC(O)C1(CO1)C=O,2.6067,2.05165,1.37684,1.609,61.22,-0.2612,-0.0436,0.2176,913.7533,0.127694,-420.862608,-420.854197,-420.853252,-420.8954,30.528,-1526.6208379431,-1535.562841193,-1544.452761196,-1419.9292477271 -gdb_10702,CN(C)C1(CC1)C=O,2.39831,2.02946,1.58542,2.325,72.71,-0.206,-0.0174,0.1887,935.3129,0.163422,-365.046096,-365.037233,-365.036289,-365.078906,32.712,-1765.823503689,-1777.1481586121,-1787.817694139,-1639.290706402 -gdb_10703,CC(=O)C1(CC1)CO,2.40286,2.09613,1.33827,2.1609,68.26,-0.2427,-0.0114,0.2312,963.5241,0.152159,-384.947342,-384.938645,-384.9377,-384.980491,32.164,-1716.1254183981,-1726.665687071,-1736.741599084,-1596.542910795 -gdb_10704,CC(=O)C1(CO)CN1,2.42105,2.1198,1.38942,1.7717,64.74,-0.2566,-0.025,0.2316,933.0787,0.141273,-400.991468,-400.982971,-400.982027,-401.024513,30.944,-1595.2107091881,-1604.987299408,-1614.470842925,-1481.940314616 -gdb_10705,CC(=O)C1(CO)CO1,2.55959,1.93507,1.44852,3.0922,60.83,-0.2496,-0.0262,0.2233,921.34,0.127594,-420.866487,-420.85776,-420.856816,-420.900225,30.713,-1529.0549453541,-1537.79865576,-1546.689203272,-1422.956978652 -gdb_10706,CCC1(CC1)C(=O)C,2.38561,1.96638,1.33797,2.7366,75.32,-0.2397,-0.0083,0.2314,1018.7465,0.175167,-349.022759,-349.013627,-349.012683,-349.056446,33.733,-1899.7834975001,-1911.8285327551,-1923.091064287,-1767.4236516391 -gdb_10707,CCC1(CC1)C(=O)N,2.4742,2.02785,1.34349,3.386,71.7,-0.2431,0.0317,0.2748,984.151,0.164935,-365.094746,-365.085834,-365.08489,-365.128074,33.324,-1796.3518165391,-1807.645723521,-1818.315259048,-1670.1440689141 -gdb_10708,CCC1(CN1)C(C)=O,2.47228,1.97543,1.37098,2.4939,71.57,-0.236,-0.0128,0.2232,991.09,0.163687,-365.064381,-365.055257,-365.054312,-365.098289,32.957,-1777.2975057541,-1788.458380828,-1799.127288846,-1651.4537133491 -gdb_10709,CCC1(CN1)C(N)=O,2.45344,2.04684,1.42049,2.8384,67.89,-0.2364,0.0282,0.2646,951.1726,0.153961,-381.139892,-381.131245,-381.130301,-381.173008,32.098,-1676.077166509,-1686.648183123,-1696.724722645,-1556.113760943 -gdb_10710,CCC1(CO1)C(C)=O,2.48618,1.98239,1.4051,1.6875,67.93,-0.2457,-0.0235,0.2222,968.2949,0.150722,-384.946701,-384.937614,-384.936669,-384.980694,32.308,-1715.7231851291,-1726.018725292,-1736.094637305,-1596.6702951221 -gdb_10711,CCC1(CO1)C(N)=O,2.48248,2.05254,1.44662,2.0971,64.18,-0.2459,0.0169,0.2627,930.3439,0.140958,-401.021636,-401.012991,-401.012047,-401.054905,31.542,-1614.1414007001,-1623.825119588,-1633.308663105,-1501.0115681441 -gdb_10712,C[NH2+]C1(CC1)C([O-])=O,2.64794,2.03011,1.38827,5.2213,64.21,-0.2436,0.0206,0.2642,930.479,0.142231,-401.016356,-401.008199,-401.007254,-401.049076,30.113,-1610.82815318,-1620.8180964601,-1630.301012468,-1497.3538181831 -gdb_10713,CC(=O)C1(CC1)OC,2.54361,2.08136,1.38853,2.3408,68.76,-0.2359,-0.0129,0.223,952.9332,0.150762,-384.938132,-384.929123,-384.928179,-384.971807,32.355,-1710.3460605081,-1720.6905463731,-1730.767085895,-1591.0936226391 -gdb_10714,COC1(CC1)C(=O)N,2.61569,2.12928,1.42103,2.8396,64.91,-0.238,0.0284,0.2663,915.7846,0.141196,-401.012143,-401.003659,-401.002714,-401.044836,31.498,-1608.1844577631,-1617.9692056001,-1627.452121608,-1494.693180023 -gdb_10715,C1CC1(CO)C(=O)N,2.55029,2.15649,1.34736,4.6717,64.62,-0.2496,0.0165,0.2661,928.167,0.141766,-401.019714,-401.011076,-401.010131,-401.053123,31.584,-1612.9353284021,-1622.623439853,-1632.106355861,-1499.893347106 -gdb_10716,NC(=O)C1(CO)CN1,2.58007,2.17936,1.36242,1.7009,61.2,-0.2495,0.0135,0.263,902.8706,0.131676,-417.065275,-417.057281,-417.056337,-417.097728,29.844,-1492.921094607,-1502.124141601,-1511.014689113,-1385.656588674 -gdb_10717,NC(=O)C1(CO)CO1,2.6557,2.16361,1.36857,2.6404,57.48,-0.2455,0.0081,0.2535,886.949,0.118488,-436.940248,-436.932282,-436.931338,-436.972746,29.34,-1426.736465359,-1435.068529861,-1443.366081368,-1326.237761464 -gdb_10718,[NH3+]CC1(CC1)C([O-])=O,2.53918,2.18851,1.35949,6.1164,64.49,-0.2502,0.0287,0.2789,923.1943,0.143464,-401.025499,-401.017714,-401.01677,-401.057573,29.475,-1616.5654679671,-1626.7888445951,-1636.2723881121,-1502.6857621561 -gdb_10719,[NH3+]CC1(CN1)C([O-])=O,2.55669,2.21388,1.37053,7.1217,61.09,-0.2478,0.0191,0.2669,903.2446,0.131892,-417.059326,-417.051637,-417.050693,-417.09137,28.739,-1489.188043566,-1498.5824808051,-1507.4730283171,-1381.666886452 -gdb_10720,[NH3+]CC1(CO1)C([O-])=O,2.60495,2.24071,1.38818,5.9502,57.37,-0.2529,0.0041,0.257,881.1365,0.119138,-436.942907,-436.935289,-436.934344,-436.975053,27.945,-1428.4050117901,-1436.9554494241,-1445.2523734221,-1327.685424727 -gdb_10721,CC(C)C1(CC1)CO,2.38723,1.68818,1.37827,1.283,77.78,-0.2614,0.0742,0.3355,1065.3301,0.198783,-350.191466,-350.181844,-350.1809,-350.225415,36.152,-2005.306038449,-2018.8206997821,-2031.269223324,-1859.7396381741 -gdb_10722,CC(C)C1(CO)CN1,3.19866,1.49511,1.25597,3.0043,73.76,-0.2428,0.0609,0.3037,1070.2851,0.188421,-366.238501,-366.229444,-366.2285,-366.271707,34.456,-1886.21675292,-1899.1967765851,-1911.052304122,-1746.561487425 -gdb_10723,CC(C)C1(CO)CO1,3.27898,1.51304,1.2741,1.9715,70.11,-0.2598,0.0803,0.3401,1047.4446,0.175519,-386.122311,-386.113276,-386.112332,-386.155634,33.898,-1825.5774207051,-1837.682696824,-1848.945228356,-1692.7331378961 -gdb_10724,CC(O)C1(CO)CC1,2.42009,1.81046,1.34152,1.5201,70.43,-0.2591,0.0669,0.326,1015.934,0.175484,-386.121876,-386.112578,-386.111634,-386.155698,34.806,-1825.30445429,-1837.244695542,-1848.507227074,-1692.773298472 -gdb_10725,CC(O)C1(CO)CN1,2.55249,1.70845,1.3888,3.0327,66.84,-0.2473,0.0632,0.3105,996.4561,0.164757,-402.16357,-402.15456,-402.153616,-402.196966,33.565,-1702.8636431921,-1714.095426783,-1724.76496231,-1576.442542507 -gdb_10726,CC(O)C1(CO)CO1,3.31399,1.61266,1.24832,0.606,63.13,-0.2648,0.069,0.3338,996.7652,0.152328,-422.05094,-422.042303,-422.041359,-422.083855,32.401,-1644.4582430171,-1655.0355347211,-1665.112074243,-1524.472874636 -gdb_10727,CCC1(CC1)C(C)C,2.6386,1.4621,1.32694,0.1594,84.62,-0.261,0.0855,0.3465,1144.8625,0.222002,-314.269834,-314.259812,-314.258868,-314.305713,37.561,-2190.81589661,-2205.8572873401,-2219.491802892,-2033.3456506051 -gdb_10728,CCC1(CC1)C(C)O,2.40567,1.77095,1.31927,1.4305,77.5,-0.262,0.0704,0.3325,1068.7747,0.19873,-350.197942,-350.188377,-350.187433,-350.231797,36.231,-2009.3697867331,-2022.9202160791,-2035.368739621,-1863.744400612 -gdb_10729,CCC1(CN1)C(C)O,2.75301,1.50245,1.33945,2.25,74,-0.2379,0.0739,0.3119,1075.3414,0.187503,-366.238549,-366.228994,-366.228049,-366.272572,35.429,-1886.246873352,-1898.914397535,-1910.769297563,-1747.1042827101 -gdb_10730,CCC1(CO1)C(C)C,2.78,1.47431,1.34946,1.6884,77.41,-0.2571,0.0846,0.3417,1101.27,0.198166,-350.198522,-350.188821,-350.187877,-350.232806,35.897,-2009.7337419531,-2023.1988300751,-2035.647353617,-1864.377557193 -gdb_10731,CCC1(CO1)C(C)O,2.83508,1.50657,1.34927,1.4551,70.32,-0.2527,0.0708,0.3236,1054.8795,0.174744,-386.123158,-386.113706,-386.112761,-386.157187,34.679,-1826.108920828,-1837.952525694,-1849.214429717,-1693.7076593731 -gdb_10732,CC(C)C1(CC1)OC,2.94902,1.64068,1.28001,0.8609,77.85,-0.2291,0.0839,0.313,1077.3045,0.197901,-350.182074,-350.172437,-350.171493,-350.216218,36.053,-1999.412473921,-2012.917722619,-2025.366246161,-1853.968437901 -gdb_10733,COC1(CC1)C(C)O,2.57925,1.82489,1.38283,0.4245,70.78,-0.2421,0.0704,0.3125,1003.2558,0.174441,-386.113725,-386.104285,-386.103341,-386.147431,34.882,-1820.189628431,-1832.0407634051,-1843.303294937,-1687.5856815691 -gdb_10734,CC(C)(C#C)C1CC1,2.88476,1.6123,1.3813,0.5832,80.29,-0.2555,0.0616,0.317,1023.9549,0.174629,-311.825712,-311.816495,-311.815551,-311.859115,35.132,-1912.81058434,-1924.802908839,-1936.065440371,-1780.528549595 -gdb_10735,CC(C)(C#C)C1CO1,2.48265,1.90197,1.5447,1.7947,72.91,-0.2569,0.0529,0.3098,942.9924,0.150583,-347.750596,-347.741627,-347.740682,-347.783579,33.364,-1729.341385447,-1739.7115991811,-1749.787511194,-1609.910735022 -gdb_10736,CC(C)(C#C)N1CC1,2.44749,1.98123,1.61434,0.6887,77.25,-0.2359,0.0458,0.2817,936.9569,0.16263,-327.865186,-327.856178,-327.855234,-327.897975,34.203,-1788.976703262,-1800.2109968891,-1810.880532416,-1662.686751958 -gdb_10737,CC(C)(C#N)C1CC1,2.89479,1.62789,1.39491,3.9979,74.99,-0.2972,0.0435,0.3407,998.0993,0.16443,-327.935289,-327.926417,-327.925473,-327.968515,33.032,-1832.966966689,-1844.2866015401,-1854.956137067,-1706.9512368181 -gdb_10738,CC(C)(C#N)C1CN1,2.49328,1.90395,1.57114,3.3287,71.16,-0.2553,0.0272,0.2826,931.6938,0.15314,-343.978179,-343.969439,-343.968494,-344.011034,32.066,-1711.276656355,-1721.7899421411,-1731.865854154,-1591.405494612 -gdb_10739,CC(C)(C#N)C1CO1,2.52594,1.91314,1.56931,4.2259,67.75,-0.2803,0.0338,0.3141,916.9467,0.140321,-363.858962,-363.850318,-363.849373,-363.891834,31.305,-1648.737854397,-1658.4228283031,-1667.905744311,-1535.6149244401 -gdb_10740,CC(C)(C#N)N1CC1,2.48276,1.99358,1.64074,2.687,72.08,-0.2552,0.0284,0.2835,911.472,0.15233,-343.973739,-343.965034,-343.96409,-344.006384,32.212,-1708.490516395,-1719.025764996,-1729.102304518,-1588.4875777621 -gdb_10741,CC(N)(C#N)C1CC1,2.94731,1.65818,1.40612,4.5297,71.61,-0.2643,0.0309,0.2952,972.1078,0.153337,-343.978596,-343.969894,-343.96895,-344.011443,32.662,-1711.538327608,-1722.075458736,-1732.151998258,-1591.662145793 -gdb_10742,CC(N)(C#N)C1CN1,2.52794,1.93006,1.5756,2.4886,68.01,-0.2579,0.0202,0.2781,907.9181,0.142315,-360.022822,-360.014268,-360.013324,-360.055466,31.573,-1590.686369298,-1600.427191505,-1609.910735022,-1477.060177123 -gdb_10743,CC(N)(C#N)C1CO1,2.55869,1.93917,1.57529,3.3436,64.49,-0.2758,0.0256,0.3014,893.0991,0.129444,-379.903489,-379.894993,-379.894048,-379.936208,30.849,-1528.074776296,-1536.963441281,-1545.853361284,-1421.233211429 -gdb_10744,CC(O)(C#C)C1CC1,3.0378,1.65784,1.40207,1.1045,73.45,-0.2637,0.0352,0.2989,975.3184,0.150923,-347.755019,-347.746074,-347.74513,-347.787954,33.905,-1732.116857754,-1742.502131704,-1752.578671226,-1612.656086897 -gdb_10745,CC(O)(C#C)C1CN1,3.12486,1.67524,1.42423,2.4789,69.91,-0.2405,0.0278,0.2683,946.628,0.139683,-363.795883,-363.786974,-363.78603,-363.828892,32.982,-1609.1552141861,-1618.673898207,-1628.157441724,-1496.118252962 -gdb_10746,CC(O)(C#C)C1CO1,2.53458,1.93942,1.54679,1.677,65.83,-0.2602,0.029,0.2892,902.6967,0.126851,-383.675448,-383.666711,-383.665767,-383.708315,32.173,-1545.8521062661,-1554.590169091,-1563.480716603,-1439.463602897 -gdb_10747,CC(O)(C#N)C1CC1,3.05786,1.66439,1.41135,3.151,68.33,-0.299,0.016,0.315,951.9988,0.140504,-363.862205,-363.853582,-363.852638,-363.895024,31.901,-1650.7728660841,-1660.471017679,-1669.954561196,-1537.61667815 -gdb_10748,CC(O)(C#N)C1CN1,3.16177,1.67644,1.43269,4.1863,64.85,-0.2558,0.0092,0.265,924.1071,0.129425,-379.901616,-379.893142,-379.892198,-379.934312,30.876,-1526.899451939,-1535.801922122,-1544.692469634,-1420.043454365 -gdb_10749,CC(O)(C#N)C1CO1,2.57779,1.95618,1.5733,3.4158,60.88,-0.2849,0.0094,0.2943,876.109,0.116496,-399.781626,-399.773239,-399.772294,-399.81432,30.138,-1463.875585524,-1471.944096246,-1480.241020244,-1363.755897065 -gdb_10750,CC(C)(C=O)C1CC1,3.1448,1.47617,1.35966,2.6352,75.03,-0.2422,-0.0169,0.2252,1031.5601,0.174707,-349.005947,-348.996734,-348.995789,-349.039874,33.876,-1889.233816192,-1901.2280232181,-1912.489927241,-1757.024572491 -gdb_10751,CC(C)(C=O)C1CO1,2.70695,1.73681,1.50129,2.2149,67.55,-0.2475,-0.0259,0.2216,947.7809,0.150399,-384.929651,-384.92057,-384.919625,-384.963531,32.3,-1705.024156679,-1715.323461896,-1725.399373909,-1585.900358155 -gdb_10752,CC(C)(C=O)N1CC1,2.5026,1.98127,1.63791,1.6656,72.19,-0.2177,-0.0261,0.1916,923.2488,0.162647,-365.040025,-365.031067,-365.030122,-365.073113,33.043,-1762.0138965501,-1773.2789381181,-1783.947846136,-1635.655546765 -gdb_10753,CC(O)(C=O)C1CC1,2.80108,1.7093,1.44391,1.3771,68,-0.2467,-0.0315,0.2152,960.2911,0.150788,-384.934519,-384.925574,-384.92463,-384.968117,32.708,-1708.0788704911,-1718.463516932,-1728.540056454,-1588.778114429 -gdb_10754,CC(O)(C=O)C1CN1,2.89623,1.68967,1.46271,2.3861,64.48,-0.2494,-0.043,0.2063,936.4683,0.139534,-400.972731,-400.963867,-400.962923,-401.006284,31.798,-1583.4530730551,-1592.999367472,-1602.482910989,-1470.501453055 -gdb_10755,CC(O)(C=O)C1CO1,3.0078,1.70715,1.45827,3.8882,60.83,-0.2522,-0.0299,0.2223,917.6512,0.126521,-420.853956,-420.84509,-420.844146,-420.887693,31.218,-1521.191630075,-1529.84811673,-1538.738664242,-1415.0930358641 -gdb_10756,CC(C)(CO)C1CC1,3.35227,1.36185,1.26545,1.3477,77.59,-0.2629,0.0741,0.337,1098.8445,0.198478,-350.191069,-350.181388,-350.180444,-350.224931,36.447,-2005.0569173761,-2018.5345556781,-2030.98307922,-1859.4359238181 -gdb_10757,CC(C)(CO)C1CO1,3.40702,1.40092,1.29873,0.943,70.55,-0.2636,0.0701,0.3337,1045.1355,0.174732,-386.115697,-386.106306,-386.105362,-386.149222,34.613,-1821.4270761791,-1833.3089590941,-1844.571490626,-1688.7095501881 -gdb_10758,CC(C)(CO)N1CC1,3.38012,1.42632,1.32164,1.0815,74.44,-0.2276,0.0677,0.2953,1051.505,0.18651,-366.226904,-366.217401,-366.216457,-366.260705,35.591,-1878.939531047,-1891.639685698,-1903.495213235,-1739.657633407 -gdb_10759,CC(O)(CO)C1CC1,3.59465,1.35191,1.27914,2.477,70.32,-0.255,0.0664,0.3214,1058.5483,0.175486,-386.124409,-386.115242,-386.114298,-386.157769,34.803,-1826.8939345871,-1838.916379518,-1850.17891105,-1694.072869611 -gdb_10760,CC(O)(CO)C1CN1,3.58053,1.45182,1.32477,2.5114,67.04,-0.2368,0.0554,0.2921,1008.0842,0.164392,-402.167829,-402.158825,-402.15788,-402.200869,33.723,-1705.536204023,-1716.771752668,-1727.440660686,-1578.891710134 -gdb_10761,CC(O)(CO)C1CO1,3.64001,1.4547,1.33148,2.3298,63.35,-0.2571,0.0731,0.3302,988.1969,0.152061,-422.051917,-422.043324,-422.04238,-422.084603,32.292,-1645.0713193101,-1655.67622141,-1665.752760932,-1524.9422513681 -gdb_10762,CCC(C)(C)C1CC1,3.26976,1.3333,1.23981,0.0982,84.67,-0.2697,0.08,0.3497,1162.4258,0.221935,-314.267175,-314.25726,-314.256316,-314.301557,37.682,-2189.147350179,-2204.255884372,-2217.890399924,-2030.737723201 -gdb_10763,CCC(C)(C)C1CO1,3.27635,1.38349,1.27389,1.6293,77.63,-0.2607,0.0782,0.3388,1106.356,0.198227,-350.191924,-350.182334,-350.18139,-350.225751,35.842,-2005.593437571,-2019.1281791921,-2031.576702734,-1859.9504811981 -gdb_10764,CCC(C)(O)C1CC1,3.52719,1.32571,1.26072,1.3754,77.75,-0.2564,0.0729,0.3293,1119.149,0.198245,-350.197275,-350.187589,-350.186645,-350.231282,36.575,-2008.95123823,-2022.4257389871,-2034.874262529,-1863.4212334771 -gdb_10765,CCC(C)(O)C1CN1,3.47308,1.41403,1.29265,2.8369,74.16,-0.2342,0.0593,0.2935,1073.2247,0.187117,-366.242115,-366.232523,-366.231579,-366.275966,35.607,-1888.4845704461,-1901.1288767961,-1912.984404333,-1749.234048256 -gdb_10766,CCC(C)(O)C1CO1,3.53545,1.4314,1.30467,1.5179,70.62,-0.2612,0.0812,0.3424,1049.4484,0.174758,-386.126993,-386.117797,-386.116853,-386.160374,34.325,-1828.5154178431,-1840.519665013,-1851.782196545,-1695.707530556 -gdb_10767,CC(C)(C1CC1)OC,3.36094,1.41388,1.3165,1.0249,78.18,-0.2447,0.0819,0.3266,1088.9773,0.197657,-350.184708,-350.174949,-350.174005,-350.219088,36.273,-2001.065332627,-2014.494025227,-2026.942548769,-1855.769388731 -gdb_10768,COC(C)(C)C1CN1,2.81817,1.62716,1.4842,2.6495,74.42,-0.2341,0.077,0.311,1011.6347,0.187005,-366.230217,-366.220706,-366.219762,-366.264174,35.04,-1881.018468364,-1893.713602943,-1905.56913048,-1741.834462128 -gdb_10769,COC(C)(C)C1CO1,2.86215,1.62193,1.47824,2.1894,71.04,-0.252,0.0785,0.3305,999.3565,0.173995,-386.10905,-386.099625,-386.098681,-386.142884,34.354,-1817.2560238561,-1829.116571465,-1840.379102997,-1684.7323981461 -gdb_10770,CC1C(C)C(=O)C1C,2.55779,1.98773,1.34163,2.7454,74.93,-0.2319,-0.0113,0.2205,1004.5983,0.175141,-349.026836,-349.017643,-349.016698,-349.060385,33.564,-1902.3418516931,-1914.3486088991,-1925.610512922,-1769.8954095901 -gdb_10771,CC1C(C)C(=O)C1O,2.74037,1.97662,1.41882,2.2959,67.63,-0.2465,-0.0233,0.2232,936.5481,0.151825,-384.95064,-384.941754,-384.94081,-384.983764,32.187,-1718.1949430801,-1728.6166125521,-1738.693152074,-1598.5967477521 -gdb_10772,CC1C(C)C(=O)N1C,2.45181,2.16413,1.27941,3.6756,73.33,-0.2367,0.0403,0.277,1002.7795,0.164423,-365.09838,-365.089244,-365.0883,-365.132025,32.41,-1798.6321842451,-1809.7855292111,-1820.455064738,-1672.6233569731 -gdb_10773,CC1C(O)C(=O)C1O,2.8955,1.99397,1.49579,1.0931,60.52,-0.2578,-0.0365,0.2213,870.1778,0.128507,-420.873592,-420.865094,-420.864149,-420.906263,30.717,-1533.513396799,-1542.400806766,-1551.290726769,-1426.745877994 -gdb_10774,CC1C(O)C(=O)N1C,2.53698,2.20066,1.32089,2.7848,66.15,-0.2451,0.0243,0.2694,944.7902,0.140712,-401.020452,-401.011437,-401.010493,-401.054121,31.252,-1613.398430044,-1622.849970602,-1632.333514119,-1500.519601088 -gdb_10775,CC1C(O)C(C)C1=O,2.61818,2.06082,1.37532,3.3394,68.34,-0.2343,-0.0142,0.2201,952.5417,0.151616,-384.952738,-384.943815,-384.94287,-384.986065,32.257,-1719.5114569621,-1729.909908601,-1739.985820614,-1600.040645961 -gdb_10776,CC1C(O)C(O)C1=O,2.82423,2.06346,1.46008,1.6674,60.86,-0.2531,-0.0323,0.2208,882.6342,0.128678,-420.877629,-420.869297,-420.868353,-420.910231,30.317,-1536.0466506321,-1545.038227093,-1553.928774605,-1429.235833706 -gdb_10777,CC1N(C)C(C)C1=O,2.52487,2.07547,1.42849,2.5512,71.84,-0.2128,-0.0205,0.1923,957.3305,0.163078,-365.057996,-365.048877,-365.047933,-365.091336,32.88,-1773.290860789,-1784.454873408,-1795.124408935,-1647.090643272 -gdb_10778,OC1C(O)C(=O)C1O,2.76815,2.12287,1.52072,1.3847,53.78,-0.2391,-0.0554,0.1836,830.1286,0.104334,-456.787942,-456.779364,-456.77842,-456.821687,29.774,-1343.4340181001,-1350.49349435,-1358.198049852,-1250.455382061 -gdb_10779,CC1C(C)C(C)C1C,2.47935,1.8545,1.40227,0.1352,84.15,-0.2694,0.07,0.3394,1060.8972,0.222769,-314.273009,-314.263404,-314.26246,-314.306211,36.952,-2192.808237685,-2208.111299668,-2221.74581522,-2033.6581500871 -gdb_10780,CC1C(C)C(O)C1C,2.5121,1.897,1.43251,1.4889,76.7,-0.2484,0.0578,0.3062,1007.5602,0.199355,-350.200581,-350.191183,-350.190239,-350.233706,35.717,-2011.0257829841,-2024.6810063331,-2037.129529875,-1864.942315293 -gdb_10781,CC1C(C)C(O)C1O,2.69165,1.92637,1.50906,1.3103,70.1,-0.2442,0.0509,0.2951,944.6466,0.176048,-386.130568,-386.121486,-386.120542,-386.163616,34.086,-1830.758762518,-1842.8345457141,-1854.097077246,-1697.741914734 -gdb_10782,CC1C(O)C(C)C1O,2.52812,1.95701,1.46048,1.0806,69.35,-0.2526,0.0425,0.2951,955.085,0.175648,-386.126909,-386.117623,-386.116679,-386.160143,34.611,-1828.4627070871,-1840.410478447,-1851.673009979,-1695.562575977 -gdb_10783,CC1C(O)C(O)C1O,3.02577,1.90142,1.61139,1.1289,63.11,-0.2579,0.0576,0.3155,878.2557,0.153768,-422.062272,-422.054178,-422.053234,-422.094166,31.31,-1651.5691750051,-1662.487204096,-1672.563743618,-1530.943119935 -gdb_10784,OC1C(O)C(O)C1O,2.46742,2.46729,1.6614,0.9866,55.27,-0.2715,0.0377,0.3092,811.2825,0.131624,-457.994151,-457.987127,-457.986182,-458.025407,27.943,-1472.4894015671,-1482.301132291,-1491.191052294,-1364.577933855 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-gdb_10841,OC1CCC(=N)OC1,4.51853,1.49441,1.18936,2.9911,65.91,-0.2574,0.018,0.2754,987.1504,0.143734,-401.014988,-401.007449,-401.006505,-401.046824,28.516,-1609.9697208681,-1620.3474647101,-1629.831008227,-1495.9406679151 -gdb_10842,C1CC(=O)CCC1O,4.12485,1.45777,1.17061,3.0273,67.72,-0.2378,-0.0147,0.223,1015.5699,0.15472,-384.978506,-384.970801,-384.969857,-385.010494,29.449,-1735.681108874,-1746.8438664751,-1756.920405997,-1615.3700633221 -gdb_10843,OC1CCC(=O)NC1,4.57424,1.44999,1.15284,3.64,64.75,-0.2386,0.0288,0.2673,1001.2598,0.144187,-401.045262,-401.037648,-401.036704,-401.077203,28.741,-1628.966928334,-1639.297609001,-1648.781152518,-1515.003763826 -gdb_10844,OC1CCC(=O)OC1,4.6293,1.47849,1.1743,3.827,60.92,-0.2623,0.0085,0.2707,974.7775,0.13133,-420.91601,-420.908518,-420.907574,-420.947987,27.732,-1560.1310735611,-1569.6497575821,-1578.540305094,-1452.9280635101 -gdb_10845,C1C(CNC(=O)N1)O,4.82586,1.48886,1.18243,3.8102,61.16,-0.2385,0.0532,0.2916,965.61,0.133012,-417.103899,-417.09621,-417.095266,-417.13594,28.471,-1517.158002223,-1526.552439462,-1535.442986974,-1409.634962582 -gdb_10846,OC1CNC(=O)OC1,4.91773,1.51547,1.21005,4.4922,57.63,-0.2542,0.0469,0.3011,937.8883,0.120544,-436.976984,-436.969554,-436.96861,-437.008932,27.096,-1449.7886359831,-1458.457045309,-1466.754596816,-1348.944802138 -gdb_10847,OC1COC(=N)OC1,4.96667,1.54067,1.22573,4.2241,59.27,-0.2491,0.0372,0.2863,934.4661,0.119655,-436.938365,-436.930899,-436.929955,-436.970538,27.031,-1425.554865912,-1434.200684914,-1442.4982364211,-1324.852221592 -gdb_10848,C1C(COC(=O)O1)O,5.00911,1.53854,1.22827,5.3976,54.28,-0.2832,0.034,0.3172,915.1103,0.107617,-456.84655,-456.839222,-456.838278,-456.878726,25.965,-1380.2110655721,-1388.054928072,-1395.7594835741,-1286.247867912 -gdb_10849,CC1=CCC(O)CC1,4.47939,1.36175,1.0985,1.266,77.49,-0.2306,0.0311,0.2617,1110.8757,0.177836,-349.031285,-349.023064,-349.02212,-349.063445,31.788,-1905.1336392341,-1917.750335188,-1929.01286672,-1771.8155871301 -gdb_10850,CC1=NCC(O)CO1,4.89116,1.46661,1.1822,2.3441,66.07,-0.2416,0.03,0.2716,1006.9863,0.142545,-401.017444,-401.009452,-401.008508,-401.049659,29.388,-1611.510882972,-1621.604365237,-1631.087908754,-1497.71965593 -gdb_10851,CC1CC=C(C)CO1,4.60284,1.42148,1.14336,1.1151,78.07,-0.2333,0.0291,0.2624,1098.2106,0.177065,-349.026545,-349.018238,-349.017294,-349.058838,31.598,-1902.1592465741,-1914.7219767541,-1925.984508286,-1768.924653167 -gdb_10852,CC1CCC(C)=CC1,4.38454,1.34733,1.08937,0.228,84.84,-0.2251,0.0364,0.2615,1168.7612,0.20123,-313.106753,-313.09825,-313.097306,-313.139166,33.027,-2088.8237212951,-2103.0411927081,-2115.48971625,-1942.549490868 -gdb_10853,CC1COC(C)=NC1,4.7736,1.45238,1.17341,1.8158,73.19,-0.237,0.0342,0.2712,1061.7405,0.166097,-365.095604,-365.087359,-365.086415,-365.128041,30.552,-1796.890219261,-1808.602674746,-1819.272210273,-1670.123361117 -gdb_10854,CC1CCC(C)C=C1,3.54229,1.49613,1.28415,0.226,84,-0.2357,0.0293,0.2649,1080.8522,0.201789,-313.099568,-313.091249,-313.090305,-313.131874,32.673,-2084.31506913,-2098.6480021991,-2111.096525741,-1937.97369524 -gdb_10855,CC1CCC(O)C=C1,3.63071,1.51717,1.29736,1.7837,76.61,-0.2471,0.0125,0.2597,1028.1549,0.178359,-349.025245,-349.017182,-349.016238,-349.05737,31.442,-1901.343484874,-1914.0593272501,-1925.321858782,-1768.0034699551 -gdb_10856,CC1COC(C)C=C1,3.51484,1.63044,1.41982,1.0534,77.25,-0.2423,0.0216,0.2639,992.7909,0.177617,-349.020521,-349.01243,-349.011486,-349.052658,31.176,-1898.379132358,-1911.077404482,-1922.339936014,-1765.046647547 -gdb_10857,CC1OCC(O)C=C1,3.64411,1.65269,1.42773,1.9411,69.75,-0.2425,0.0076,0.2501,943.6622,0.154329,-384.945728,-384.937972,-384.937028,-384.977622,29.771,-1715.112618872,-1726.243373514,-1736.319913036,-1594.742587474 -gdb_10858,OC1CCC(O)C=C1,3.71535,1.53388,1.30596,2.0729,69.19,-0.2535,0.0055,0.259,976.1202,0.15476,-384.947619,-384.939777,-384.938833,-384.979578,30.291,-1716.299238391,-1727.3760272591,-1737.452566781,-1595.969995078 -gdb_10859,CC1CCC(C)CC1,3.26176,1.48523,1.27615,0.1274,84.49,-0.2846,0.0778,0.3624,1114.3283,0.22551,-314.307247,-314.298665,-314.29772,-314.339568,34.196,-2214.292890827,-2230.2378945171,-2243.87178256,-2054.5899678 -gdb_10860,CC1CCC(C)OC1,3.36074,1.58469,1.36353,1.1788,77.93,-0.2412,0.0812,0.3224,1040.1699,0.201467,-350.229903,-350.221544,-350.2206,-350.262108,32.665,-2029.425601882,-2043.7328070821,-2056.181330624,-1882.7648259111 -gdb_10861,CC1CCC(O)CC1,3.33303,1.51636,1.29791,1.6558,77.28,-0.2556,0.0623,0.3179,1058.8825,0.201857,-350.234151,-350.225739,-350.224795,-350.266382,33.106,-2032.091260114,-2046.365207337,-2058.813730879,-1885.4467993771 -gdb_10862,CC1CCC(O)CO1,3.4023,1.64998,1.41365,1.8827,70.69,-0.2452,0.0762,0.3215,975.9177,0.178446,-386.157319,-386.149427,-386.148483,-386.18909,31.052,-1847.545255777,-1860.3677746831,-1871.630306215,-1713.7270790001 -gdb_10863,CC1COC(C)CO1,3.50524,1.64453,1.41836,0.1834,71.07,-0.2314,0.0894,0.3208,982.5417,0.177483,-386.147848,-386.1397,-386.138755,-386.179937,31.234,-1841.6021180381,-1854.26399464,-1865.525898663,-1707.983489123 -gdb_10864,CC1COC(C)OC1,3.49699,1.67924,1.44979,1.5127,70.96,-0.2539,0.0841,0.338,971.5919,0.177641,-386.157495,-386.149411,-386.148467,-386.189515,30.971,-1847.655697361,-1860.357734539,-1871.620266071,-1713.993770325 -gdb_10865,CC1OCC(O)CO1,3.5884,1.72738,1.48088,1.9016,63.79,-0.2472,0.0832,0.3303,916.2598,0.154334,-422.084142,-422.076414,-422.07547,-422.115837,29.589,-1665.2927968351,-1676.44049422,-1686.517033742,-1544.541867474 -gdb_10866,OC1CCC(O)CC1,3.38724,1.5382,1.31326,1.9067,70.12,-0.2588,0.0625,0.3213,1003.3329,0.178439,-386.158969,-386.150837,-386.149893,-386.190968,31.862,-1848.5806456271,-1861.252562373,-1872.515093905,-1714.9055409021 -gdb_10867,CC12CC(C1O)C2=O,3.09686,2.02202,1.59679,2.7636,65.19,-0.2346,0.0059,0.2405,845.8651,0.129616,-383.707113,-383.699513,-383.698568,-383.738632,28.76,-1565.7221787511,-1575.1737193091,-1584.063639312,-1458.4877932501 -gdb_10868,CC12NC(C1O)C2=O,3.22139,2.01943,1.58864,1.5102,62.18,-0.2422,-0.0098,0.2325,828.1734,0.118443,-399.746404,-399.739107,-399.738163,-399.77771,27.605,-1441.773463526,-1450.525959058,-1458.823510565,-1340.782792575 -gdb_10869,CC12OC(C1O)C2=O,3.28095,2.02585,1.60157,1.5288,58.35,-0.2519,-0.0254,0.2265,812.2905,0.105067,-419.618876,-419.611554,-419.61061,-419.650264,27.296,-1374.0194342691,-1381.8676893321,-1389.572244834,-1279.8177831891 -gdb_10870,CC1C2CC1(C)C2=O,2.98614,1.96106,1.57303,3.1064,72.53,-0.2326,0.015,0.2476,900.5926,0.15308,-347.781039,-347.773087,-347.772142,-347.812951,30.075,-1748.4446419341,-1759.453032321,-1769.528944334,-1628.3419293701 -gdb_10871,CC1C2CC1(O)C2=O,3.11966,1.9686,1.60358,1.8471,65.11,-0.2402,0.0058,0.246,854.8803,0.129296,-383.706223,-383.698384,-383.69744,-383.738272,28.997,-1565.1636957411,-1574.465261648,-1583.35580916,-1458.2618900101 -gdb_10872,CC1C2NC1(C)C2=O,3.1657,1.96474,1.55896,2.0056,69.64,-0.2409,0.0065,0.2473,880.9878,0.1416,-363.819442,-363.811631,-363.810687,-363.851199,29.32,-1623.938698717,-1634.14638762,-1643.629931137,-1510.116096225 -gdb_10873,CC1C2OC1(C)C2=O,3.22856,1.97334,1.57117,2.9374,65.65,-0.2498,-0.0066,0.2433,864.1484,0.12825,-383.69415,-383.686334,-383.68539,-383.725959,28.992,-1557.587779584,-1566.903778198,-1575.79432571,-1450.535371693 -gdb_10874,CN1C2CC1(C)C2=O,2.39643,2.2531,2.05957,2.0304,69.93,-0.2414,0.0073,0.2486,823.6131,0.140842,-363.81354,-363.805696,-363.804752,-363.845276,29.443,-1620.235140599,-1630.4221217051,-1639.905665222,-1506.399360418 -gdb_10875,OC1C2CC1(O)C2=O,3.24094,2.02955,1.62519,2.0155,57.81,-0.2416,-0.0029,0.2387,801.1298,0.105789,-419.63043,-419.622983,-419.622039,-419.66199,27.684,-1381.2696732551,-1389.039489693,-1396.744045195,-1287.175953723 -gdb_10876,CC12CC(C1O)C2O,2.71157,1.99524,1.71436,1.9379,68.23,-0.2485,0.0777,0.3262,872.6908,0.153015,-384.889004,-384.880941,-384.879997,-384.920715,31.185,-1679.5177983561,-1690.4559077351,-1700.532447257,-1559.032932811 -gdb_10877,CC12NC(C1O)C2O,2.77499,2.0107,1.7105,3.0238,64.79,-0.2463,0.0669,0.3132,853.4265,0.141969,-400.930583,-400.922917,-400.921973,-400.961996,29.819,-1557.004823723,-1567.302873922,-1576.786417439,-1442.710334463 -gdb_10878,CC12OC(C1O)C2O,2.83888,2.02067,1.71204,2.1756,60.9,-0.2495,0.0555,0.305,837.225,0.128878,-420.808386,-420.800726,-420.799782,-420.83982,29.464,-1492.596044945,-1502.0093074541,-1510.899854966,-1385.052297507 -gdb_10879,CC1C2CC1(C)C2C,2.59921,1.87255,1.62443,0.2259,82.97,-0.2812,0.095,0.3762,985.0538,0.199874,-313.032184,-313.023528,-313.022584,-313.064525,33.703,-2042.031002674,-2056.1524652101,-2068.600988752,-1895.711591599 -gdb_10880,CC1C2CC1(C)C2O,2.62966,1.91635,1.65458,1.566,75.3,-0.2466,0.0736,0.3202,933.1446,0.176303,-348.960266,-348.951875,-348.95093,-348.992354,32.518,-1860.568577563,-1873.078596987,-1884.34050101,-1727.205344811 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-gdb_10889,CC12CN1C(=N)C2O,3.08599,2.02951,1.54573,4.5451,66.73,-0.2448,0.001,0.2458,865.3176,0.129805,-379.876088,-379.868269,-379.867325,-379.907937,29.201,-1510.880402187,-1520.193890765,-1529.084438277,-1403.49290449 -gdb_10890,CC12CN1C(=O)C2O,3.07752,2.04255,1.56881,2.9617,61.41,-0.2392,-0.0179,0.2213,843.6081,0.117387,-399.776583,-399.76877,-399.767826,-399.808557,28.487,-1460.711057637,-1469.1397585251,-1477.437310032,-1360.139562698 -gdb_10891,CC12NC1C(=O)C2O,3.13036,1.94895,1.53951,4.5842,61.94,-0.228,-0.027,0.201,855.7856,0.117993,-399.765832,-399.758299,-399.757355,-399.79752,28.161,-1453.964708378,-1462.5691117861,-1470.866663293,-1353.213745865 -gdb_10892,CC12OC1C(=O)C2O,3.22444,1.97207,1.53329,3.3734,58.15,-0.2353,-0.039,0.1963,838.8629,0.105079,-419.647004,-419.639506,-419.638562,-419.678729,27.543,-1391.670007421,-1399.4078209,-1407.112376402,-1297.679826874 -gdb_10893,CC1C(=O)C2CC12C,2.89743,1.92552,1.50205,3.4055,72.68,-0.233,-0.0062,0.2268,924.6913,0.152695,-347.807222,-347.799133,-347.798189,-347.839326,30.501,-1764.8747100811,-1775.797131735,-1785.873671257,-1644.8924792451 -gdb_10894,CC1C(=O)C2CC12O,2.96264,1.96825,1.51096,3.8886,65.73,-0.2336,-0.0089,0.2246,877.2992,0.128692,-383.727563,-383.719591,-383.718646,-383.759669,29.569,-1578.554737801,-1587.772845011,-1596.662765014,-1471.688700083 -gdb_10895,CC1C(=O)C2NC12C,3.01274,1.93655,1.50849,3.9533,69.23,-0.2307,-0.015,0.2157,902.8934,0.141018,-363.842594,-363.834611,-363.833667,-363.874631,29.833,-1638.4667870851,-1648.56654444,-1658.050087957,-1524.819887113 -gdb_10896,CC1C(=O)C2OC12C,3.10386,1.95702,1.50925,3.2038,65.25,-0.2382,-0.0263,0.2119,884.0201,0.1282,-383.725714,-383.717794,-383.71685,-383.757763,29.141,-1577.39447366,-1586.645211338,-1595.5357588501,-1470.492667929 -gdb_10897,CC1C(=O)N2CC12C,2.94237,2.02607,1.5341,4.1132,68.27,-0.2413,-0.008,0.2333,892.3261,0.141065,-363.855516,-363.847526,-363.846582,-363.887554,29.659,-1646.5754583831,-1656.670823175,-1666.154366692,-1532.9291859201 -gdb_10898,CN1C(=O)C2CC12C,3.10547,2.0309,1.53592,3.8764,69.47,-0.2314,0.0163,0.2477,883.9343,0.141356,-363.863348,-363.855316,-363.854371,-363.895477,29.531,-1651.490108871,-1661.559118285,-1671.042034293,-1537.900939727 -gdb_10899,OC1C(=O)C2CC12O,3.12665,1.97691,1.5414,2.4929,58.33,-0.235,-0.0201,0.2148,828.7955,0.10526,-419.650838,-419.643173,-419.642228,-419.682656,28.209,-1394.0758769271,-1401.708896403,-1409.412824396,-1300.144054717 -gdb_10900,CC12CC1C(O)C2=O,3.18593,2.02687,1.43379,2.0698,65.56,-0.2284,-0.0147,0.2136,883.3348,0.1292,-383.730281,-383.722327,-383.721382,-383.762424,29.257,-1580.260307263,-1589.4897096351,-1598.379629638,-1473.4174873781 -gdb_10901,CC12NC1C(O)C2=O,3.21314,2.059,1.44591,4.4493,61.75,-0.2268,-0.0252,0.2016,862.2687,0.117907,-399.766208,-399.758576,-399.757632,-399.798066,28.227,-1454.200651762,-1462.742931779,-1471.040483286,-1353.556365779 -gdb_10902,CC12OC1C(O)C2=O,3.33475,2.02085,1.44563,2.5216,58.27,-0.2381,-0.0346,0.2035,852.0818,0.104301,-419.643987,-419.636053,-419.635109,-419.676334,28.06,-1389.776812768,-1397.2410323231,-1404.945587825,-1296.1769428191 -gdb_10903,CC1C2CC2(C)C1=O,3.15701,1.96273,1.40559,3.0313,72.75,-0.2319,-0.0059,0.226,937.7235,0.152685,-347.807436,-347.799221,-347.798277,-347.83975,30.549,-1765.008997007,-1775.8523525271,-1785.928892049,-1645.158543061 -gdb_10904,CC1C2CC2(O)C1=O,3.17203,2.05315,1.42112,2.4976,65.98,-0.2396,-0.012,0.2276,884.0736,0.129276,-383.72948,-383.721687,-383.720742,-383.761431,29.189,-1579.7576725541,-1589.088103875,-1597.978023878,-1472.7943709411 -gdb_10905,CC1C2NC2(C)C1=O,3.19741,2.00086,1.42031,3.5934,69.32,-0.2298,-0.0133,0.2165,914.8578,0.141007,-363.843143,-363.83505,-363.834106,-363.875354,29.882,-1638.811289526,-1648.8420208911,-1658.325564408,-1525.27357612 -gdb_10906,CC1C2OC2(C)C1=O,3.25525,2.01365,1.43254,2.7236,65.45,-0.2371,-0.0244,0.2127,896.4736,0.128219,-383.726727,-383.718713,-383.717769,-383.75892,29.171,-1578.030140277,-1587.221892109,-1596.112439621,-1471.218695842 -gdb_10907,CC1N2CC2(C)C1=O,3.15784,2.04605,1.43706,1.9279,69.37,-0.2367,-0.0193,0.2174,907.104,0.140846,-363.845891,-363.837796,-363.836852,-363.878117,29.766,-1640.535684258,-1650.5651606051,-1660.048704122,-1527.007383487 -gdb_10908,CN1C2CC2(C)C1=O,3.33399,1.98025,1.45246,3.4597,69.76,-0.2304,0.0164,0.2468,906.1174,0.141456,-363.861611,-363.853504,-363.85256,-363.893882,29.505,-1650.400125738,-1660.422071977,-1669.905615494,-1536.900062872 -gdb_10909,CN1C2CC2(O)C1=O,3.39093,2.02549,1.46209,3.1567,62.32,-0.2283,0.0036,0.2319,857.1607,0.117936,-399.780443,-399.772767,-399.771823,-399.812211,28.207,-1463.133242377,-1471.647911998,-1479.945463505,-1362.432480584 -gdb_10910,OC1C2CC2(O)C1=O,3.20273,2.1343,1.45529,1.467,59.16,-0.2362,-0.0172,0.219,828.0523,0.105862,-419.652561,-419.645106,-419.644161,-419.684198,27.811,-1395.1570749341,-1402.9218713001,-1410.625799293,-1301.111673595 -gdb_10911,CC12CC1C(O)C2O,3.24143,1.91166,1.5236,2.267,67.02,-0.2512,0.0641,0.3153,892.2542,0.153189,-384.911701,-384.903592,-384.902647,-384.943657,31.13,-1693.7603701291,-1704.6696140941,-1714.745526107,-1573.429244289 -gdb_10912,CC12NC1C(O)C2O,3.2859,1.93601,1.53539,3.7074,63.75,-0.2326,0.0622,0.2948,872.1845,0.14188,-400.95342,-400.94544,-400.944496,-400.985599,30.25,-1571.335246756,-1581.4362591291,-1590.919802646,-1457.52142939 -gdb_10913,CC12OC1C(O)C2O,3.33617,2.01827,1.55631,2.3122,59.97,-0.2493,0.0667,0.3161,845.6243,0.129195,-420.837124,-420.829447,-420.828503,-420.868708,29.198,-1510.6293985871,-1520.0319934431,-1528.922540955,-1403.179777499 -gdb_10914,CC1C(O)C2(C)CN12,3.15133,1.92736,1.52031,1.8355,71.33,-0.2254,0.0644,0.2898,920.9001,0.164274,-365.022767,-365.014192,-365.013247,-365.055195,32.248,-1751.184346228,-1762.689723743,-1773.358631761,-1624.411840503 -gdb_10915,CC1C(O)C2CC12C,3.05284,1.88544,1.47412,1.4262,74.77,-0.2428,0.071,0.3137,948.9713,0.176242,-348.982479,-348.973916,-348.972971,-349.014784,32.87,-1874.50743498,-1886.909522856,-1898.171426879,-1741.2803716811 -gdb_10916,CC1C(O)C2CC12O,3.07876,1.92954,1.4931,1.4779,67.28,-0.2445,0.0658,0.3102,898.8793,0.152496,-384.904852,-384.896526,-384.895582,-384.936962,31.803,-1689.4625609881,-1700.2356355,-1710.312175022,-1569.228071534 -gdb_10917,CC1C(O)C2NC12C,3.12196,1.94079,1.50127,2.8444,71.01,-0.2318,0.0713,0.3031,918.4061,0.165158,-365.027475,-365.019204,-365.01826,-365.059626,31.679,-1754.1386586,-1765.834798851,-1776.504334378,-1627.192332882 -gdb_10918,CC1C(O)C2OC12C,3.1949,1.95495,1.51166,2.1689,67.16,-0.2457,0.0776,0.3234,899.7832,0.152206,-384.911816,-384.903568,-384.902624,-384.944012,31.13,-1693.832533664,-1704.654553878,-1714.7310934,-1573.652009984 -gdb_10919,CC1C2CC2(C)C1C,2.98682,1.83113,1.43899,0.3112,81.79,-0.241,0.0834,0.3244,1004.9109,0.199632,-313.055257,-313.046426,-313.045482,-313.087729,34.215,-2056.509517831,-2070.5211662921,-2082.969689834,-1910.2723104351 -gdb_10920,CC1C2CC2(C)C1O,3.16396,1.84472,1.48162,1.3033,75,-0.2423,0.0722,0.3145,953.2312,0.176037,-348.982713,-348.974047,-348.973103,-349.015175,32.994,-1874.654272086,-1886.9917265351,-1898.254258067,-1741.5257277001 -gdb_10921,CC1C2CC2(O)C1C,3.01388,1.87704,1.45512,1.4825,74.34,-0.2288,0.0762,0.3051,953.4703,0.176161,-348.978652,-348.970202,-348.969258,-349.010747,32.919,-1872.1059580371,-1884.57895443,-1895.841485962,-1738.747117848 -gdb_10922,CC1C2CC2(O)C1O,3.18602,1.89116,1.49496,2.6872,67.61,-0.2338,0.068,0.3018,903.1592,0.1525,-384.904736,-384.89645,-384.895505,-384.936815,31.72,-1689.3897699441,-1700.1879448161,-1710.263856829,-1569.1358277111 -gdb_10923,CC1C2NC2(C)C1O,3.29608,1.86022,1.5081,2.6938,71.29,-0.2316,0.0734,0.305,925.6881,0.165275,-365.02769,-365.019439,-365.018495,-365.05979,31.625,-1754.273573035,-1765.982263466,-1776.651798993,-1627.295244358 -gdb_10924,CC1C2OC2(C)C1C,3.15058,1.89194,1.47428,1.7728,74.6,-0.2424,0.0883,0.3307,955.8703,0.175284,-348.984158,-348.975483,-348.974539,-349.016636,32.802,-1875.561022591,-1887.892829459,-1899.155360991,-1742.442518349 -gdb_10925,CC1C2OC2(C)C1O,3.3501,1.89148,1.51558,1.9305,67.45,-0.2456,0.082,0.3276,906.3543,0.152307,-384.912162,-384.903927,-384.902983,-384.944335,31.07,-1694.0496517781,-1704.879829609,-1714.956369131,-1573.854695391 -gdb_10926,CC1N(C)C2CC12O,3.14904,1.92421,1.50761,2.0202,71.35,-0.198,0.0752,0.2732,916.946,0.16395,-365.009051,-365.000602,-364.999657,-365.041153,32.343,-1742.577432784,-1754.1618764331,-1764.830784451,-1615.600359125 -gdb_10927,OC1C2CC2(O)C1O,3.33568,1.92276,1.53671,2.3235,59.89,-0.2387,0.0627,0.3015,845.0999,0.129586,-420.834089,-420.826356,-420.825411,-420.865692,29.852,-1508.7249087721,-1518.092363124,-1526.982283127,-1401.287210355 -gdb_10928,CC12CC(C#C)C1N2,5.61948,1.37221,1.26836,1.384,74.8,-0.2494,0.0441,0.2935,994.0996,0.141507,-326.657226,-326.649433,-326.648489,-326.689024,29.869,-1658.822551536,-1669.0421631101,-1678.525706627,-1545.2817005851 -gdb_10929,CC12CC(C#C)C1O2,5.87841,1.36042,1.25995,2.1884,71.39,-0.2452,0.0464,0.2916,987.3282,0.128398,-346.536901,-346.529134,-346.52819,-346.568704,29.431,-1595.5884696061,-1604.9358436701,-1613.826391182,-1488.7883203331 -gdb_10930,CC12CC(C#N)C1N2,5.65789,1.37798,1.27232,4.1378,69.47,-0.2707,0.0233,0.294,968.7758,0.131276,-342.764896,-342.757477,-342.756532,-342.796516,27.752,-1577.7822742221,-1587.3473939091,-1596.237313912,-1470.5071006361 -gdb_10931,CC12CC(C#N)C1O2,5.89078,1.37457,1.27207,5.4415,66.04,-0.2705,0.025,0.2955,957.6548,0.118231,-362.644784,-362.637406,-362.636462,-362.676386,27.266,-1514.6818517091,-1523.3841465211,-1531.681698028,-1414.132947094 -gdb_10932,CC12CC1C(C2)C#C,4.25936,1.4104,1.29162,0.8585,78.44,-0.2452,0.0537,0.2988,1016.7473,0.152766,-310.611789,-310.603874,-310.60293,-310.643681,30.792,-1778.914596447,-1789.9468321761,-1800.023371698,-1659.0553573751 -gdb_10933,CC12CC1C(C2)C#N,4.27564,1.42162,1.30078,4.2063,73,-0.2695,0.0333,0.3028,988.5804,0.142591,-326.720485,-326.712946,-326.712002,-326.752194,28.64,-1698.518143367,-1708.8971422271,-1718.380685744,-1584.921444115 -gdb_10934,CC12CC1C(N2)C#N,4.37708,1.45957,1.3229,4.841,69.56,-0.2494,0.0199,0.2693,960.2237,0.130932,-342.756613,-342.749182,-342.748238,-342.788212,28.08,-1572.5846171751,-1582.1422067541,-1591.032754266,-1465.2962659001 -gdb_10935,CC12CC1C(O2)C#C,4.25131,1.54532,1.3697,1.7281,71.06,-0.2387,0.0246,0.2633,943.8038,0.128441,-346.528377,-346.520683,-346.519739,-346.560109,29.372,-1590.23958289,-1599.6327651111,-1608.523312623,-1483.3948804781 -gdb_10936,CC12CC1C(O2)C#N,4.24384,1.56531,1.38452,4.2681,65.74,-0.2609,0.0029,0.2637,915.1306,0.118127,-362.633974,-362.626637,-362.625693,-362.665522,27.317,-1507.8984794191,-1516.6265021001,-1524.924053607,-1407.3156893181 -gdb_10937,CC12CN1C(C2)C#C,4.36671,1.45146,1.33659,1.8866,74.95,-0.2357,0.0354,0.2711,980.5232,0.140963,-326.649777,-326.64199,-326.641046,-326.681558,29.987,-1654.148236995,-1664.3716136231,-1673.85515714,-1540.596718391 -gdb_10938,CC12CN1C(C2)C#N,4.37254,1.46503,1.34771,5.0005,69.46,-0.2564,0.0139,0.2703,952.4347,0.130712,-342.756543,-342.74912,-342.748176,-342.788146,27.896,-1572.540691545,-1582.1033011961,-1590.993848708,-1465.254850306 -gdb_10939,OC12CC1C(C2)C#C,4.5174,1.40118,1.29392,1.763,71.24,-0.2495,0.0517,0.3013,973.5505,0.129018,-346.533869,-346.526221,-346.525277,-346.5655,29.702,-1593.685862318,-1603.1079099531,-1611.998457465,-1486.777781497 -gdb_10940,OC12CC1C(C2)C#N,4.54572,1.41327,1.30104,2.8068,65.69,-0.2582,0.0277,0.2858,943.8542,0.11909,-362.64322,-362.636097,-362.635153,-362.674512,27.295,-1513.700427633,-1522.5627372401,-1530.860288747,-1412.956995228 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-gdb_10945,CC12CC1N(C2)C=O,5.42437,1.35318,1.21978,4.2969,71.03,-0.2321,0.0256,0.2577,1011.5883,0.141949,-363.853021,-363.84534,-363.844396,-363.885091,28.477,-1645.009823428,-1655.2990885011,-1664.782632018,-1531.383631253 -gdb_10946,CC12CN1C(C2)C=O,4.05973,1.53244,1.35105,2.7055,68.8,-0.2432,-0.0272,0.216,956.0798,0.140951,-363.829937,-363.822183,-363.821238,-363.862219,28.725,-1630.524405672,-1640.767862588,-1650.250778596,-1517.031245405 -gdb_10947,OC12CC1C(C2)C=O,4.88343,1.28626,1.19402,3.6649,65.98,-0.2452,-0.0214,0.2238,1010.994,0.129111,-383.712347,-383.704705,-383.703761,-383.744526,28.466,-1569.0065608571,-1578.431746037,-1587.322293549,-1462.186331296 -gdb_10948,OC12CC1N(C2)C=O,5.59366,1.3667,1.23302,4.1155,63.57,-0.2346,0.0214,0.2559,957.0898,0.118266,-399.77348,-399.766119,-399.765175,-399.805201,27.332,-1458.76389721,-1467.476232166,-1475.773783673,-1358.0336424941 -gdb_10949,CN=C1OC2(C)CC12,4.8596,1.43875,1.26124,2.5122,72.72,-0.2455,0.0268,0.2722,1015.265,0.140898,-363.83843,-363.830365,-363.829421,-363.87086,29.584,-1635.853839609,-1645.902141226,-1655.385684743,-1522.453550674 -gdb_10950,CC12CC(CO)C1N2,5.16014,1.24262,1.12845,1.2412,71.89,-0.2462,0.074,0.3202,1101.5931,0.165394,-365.018846,-365.010539,-365.009594,-365.051419,31.203,-1748.7238834391,-1760.3974333661,-1771.066341384,-1622.0423665191 -gdb_10951,CC12CC(CO)C1O2,5.34211,1.25864,1.14896,0.7399,68.21,-0.245,0.0787,0.3237,1075.7599,0.15231,-384.902023,-384.893709,-384.892765,-384.93468,30.764,-1687.687338027,-1698.4679426471,-1708.544482169,-1567.7960959961 -gdb_10952,CC12CC1C(CO)C2,4.96298,1.23518,1.11797,1.1143,75.44,-0.2425,0.0798,0.3223,1126.6964,0.176752,-348.974373,-348.965918,-348.964974,-349.00702,32.088,-1869.4208470261,-1881.8907058741,-1893.153237406,-1736.4083918051 -gdb_10953,CC12CC1C(CO)O2,4.68318,1.38576,1.22794,2.6941,68.04,-0.2392,0.0708,0.31,1027.4952,0.153035,-384.898524,-384.890528,-384.889583,-384.930727,30.334,-1685.4916840361,-1696.4718365181,-1706.547748531,-1565.3155529191 -gdb_10954,CC12CN1C(CO)C2,4.91911,1.33775,1.21754,2.6488,71.37,-0.2365,0.075,0.3115,1048.4871,0.165303,-365.016753,-365.008553,-365.007609,-365.049149,31.109,-1747.410507102,-1759.151200492,-1769.820736019,-1620.617921089 -gdb_10955,CCC1CC2(C)CC12,4.83394,1.22343,1.1082,0.2739,82.53,-0.2405,0.0893,0.3298,1187.6332,0.200142,-313.054045,-313.045364,-313.04442,-313.086847,33.376,-2055.748976923,-2069.8547517341,-2082.303275276,-1909.718847497 -gdb_10956,CCC1CC2(C)OC12,5.21644,1.24163,1.13467,1.756,75.34,-0.2424,0.0915,0.3339,1139.0014,0.175757,-348.98169,-348.973187,-348.972242,-349.01443,32.018,-1874.0123303791,-1886.4520687951,-1897.713972818,-1741.0582334951 -gdb_10957,CCC1CC2(O)CC12,4.96448,1.23318,1.1188,1.1211,74.94,-0.2454,0.0828,0.3282,1130.7101,0.176495,-348.976321,-348.967932,-348.966987,-349.008835,32.253,-1870.643234558,-1883.1545090001,-1894.416413023,-1737.54732064 -gdb_10958,CCC1OC2(C)CC12,4.64822,1.34998,1.19883,1.4674,75.54,-0.2274,0.0888,0.3162,1097.1624,0.175934,-348.977168,-348.968731,-348.967787,-349.009772,32.003,-1871.174734681,-1883.655888691,-1894.918420223,-1738.135296573 -gdb_10959,CCN1CC2(O)CC12,5.18323,1.29299,1.16312,1.9205,72.33,-0.2031,0.0783,0.2814,1081.1803,0.164445,-365.008695,-365.000448,-364.999504,-365.041028,31.474,-1742.35403958,-1754.065240047,-1764.734775574,-1615.5219205 -gdb_10960,COC1CC2(C)CC12,5.13694,1.29759,1.17774,1.1506,76.08,-0.2403,0.0874,0.3277,1101.1524,0.176256,-348.971876,-348.963462,-348.962518,-349.004477,31.678,-1867.853957053,-1880.34954377,-1891.612075302,-1734.812636418 -gdb_10961,COC1CC2(C)NC12,5.38294,1.29004,1.17481,2.2809,72.85,-0.222,0.078,0.2999,1087.9732,0.164672,-365.00844,-365.000129,-364.999185,-365.041011,30.972,-1742.1940247851,-1753.865064676,-1764.534600203,-1615.511252847 -gdb_10962,COC1CC2(C)OC12,5.58587,1.29425,1.18203,2.7077,68.92,-0.2439,0.0817,0.3256,1069.0225,0.151746,-384.894283,-384.885999,-384.885055,-384.926937,30.347,-1682.830418367,-1693.629848257,-1703.706387779,-1562.937293809 -gdb_10963,COC1CC2(O)CC12,5.26806,1.31275,1.19287,1.3026,68.48,-0.2421,0.0799,0.322,1043.0844,0.152621,-384.893629,-384.885503,-384.884559,-384.925941,30.545,-1682.420027481,-1693.318603793,-1703.395143315,-1562.312294845 -gdb_10964,OCC1CC2(O)CC12,5.08668,1.24811,1.13124,2.0631,67.9,-0.2472,0.078,0.3252,1068.4546,0.153116,-384.896571,-384.888411,-384.887467,-384.928912,30.956,-1684.2661589591,-1695.143399965,-1705.219939487,-1564.176624084 -gdb_10965,CC12CC(C=C1)C2=O,2.77062,2.54171,1.90764,2.3627,69.69,-0.242,0.0043,0.2463,778.5067,0.130482,-346.598499,-346.59154,-346.590596,-346.629324,27.111,-1634.2417689881,-1644.0961703241,-1652.986717836,-1526.8279159131 -gdb_10966,CC12NC(C=C1)C2=O,2.77172,2.64416,1.89531,1.3658,66.52,-0.247,-0.001,0.246,759.715,0.119071,-362.636502,-362.629636,-362.628692,-362.667314,26.4,-1509.484822171,-1518.508401591,-1526.805953098,-1408.440185446 -gdb_10967,CC12OC(C=C1)C2=O,2.77806,2.68235,1.9256,2.1705,62.61,-0.2561,-0.0116,0.2444,742.9831,0.106118,-382.51775,-382.510937,-382.509992,-382.548587,25.831,-1447.237811898,-1455.406096551,-1463.110024544,-1352.946427031 -gdb_10968,OC12CC(C=C1)C2=O,2.77628,2.61471,1.9415,2.0156,62.35,-0.2346,-0.0019,0.2327,734.6318,0.106603,-382.521049,-382.514215,-382.513271,-382.552044,26.072,-1449.3079640891,-1457.4630710531,-1465.167626555,-1355.1157256441 -gdb_10969,CC12CC(CC1)C2=O,2.70436,2.41201,1.81044,2.8415,71.23,-0.2283,0.0002,0.2285,827.5371,0.154962,-347.820486,-347.813263,-347.812319,-347.851566,28.227,-1773.1979894571,-1784.6638339051,-1794.740373427,-1652.5731894051 -gdb_10970,CC12CC(CO1)C2=O,2.67803,2.58906,1.8635,2.4595,64.69,-0.2243,-0.0169,0.2074,783.5581,0.130446,-383.734064,-383.72706,-383.726116,-383.764985,26.946,-1582.63417381,-1592.4597097321,-1601.350257244,-1475.0245379271 -gdb_10971,CC12CC(OC1)C2=O,2.76174,2.47711,1.83496,2.6961,64.34,-0.2256,-0.0185,0.2071,787.4178,0.130512,-383.730215,-383.723175,-383.722231,-383.761214,26.909,-1580.218891669,-1590.0218372671,-1598.912384779,-1472.658201488 -gdb_10972,CC12CCC(N1)C2=O,2.70061,2.46575,1.84353,3.3056,67.81,-0.237,-0.0081,0.2289,806.4368,0.143293,-363.857909,-363.85079,-363.849846,-363.888922,27.614,-1648.0770874201,-1658.7190125511,-1668.202556068,-1533.787618232 -gdb_10973,CC12CCC(O1)C2=O,2.72223,2.52692,1.8312,2.4603,64.28,-0.2437,-0.0104,0.2333,791.6215,0.130439,-383.740538,-383.733439,-383.732495,-383.771628,27.049,-1586.6966670761,-1596.462589643,-1605.353137155,-1479.1930802141 -gdb_10974,OC12CC(CC1)C2=O,2.77366,2.47458,1.83989,2.1295,63.89,-0.2343,-0.0084,0.2258,779.8779,0.131554,-383.745199,-383.738323,-383.737379,-383.775948,26.934,-1589.6214865251,-1599.5273435991,-1608.417891111,-1481.903919094 -gdb_10975,OC12CC(OC1)C2=O,2.82716,2.53784,1.86631,1.8046,57.1,-0.2314,-0.0279,0.2036,740.7133,0.107011,-419.652915,-419.646217,-419.645273,-419.683567,25.654,-1395.3792131201,-1403.619033799,-1411.323589301,-1300.715715416 -gdb_10976,CC12CC(C=C1)C2O,2.7344,2.37827,1.94714,1.4335,71.72,-0.2344,0.0035,0.2379,806.9722,0.154543,-347.777414,-347.770366,-347.769422,-347.808013,28.901,-1746.1699218091,-1757.7455803321,-1767.822119854,-1625.2432899281 -gdb_10977,CC12NC(C=C1)C2O,2.78876,2.38821,1.96178,0.5233,68.03,-0.231,-0.0024,0.2286,787.5089,0.143009,-363.81356,-363.80661,-363.805666,-363.844123,28.204,-1620.247690779,-1630.995664931,-1640.479208448,-1505.675842541 -gdb_10978,CC12OC(C=C1)C2O,2.80986,2.43619,1.98258,1.7314,64.33,-0.2341,0.0042,0.2383,770.6959,0.129472,-383.692325,-383.685075,-383.684131,-383.723281,28.278,-1556.442575659,-1566.113744367,-1575.004291879,-1448.854902591 -gdb_10979,CC1C2CC1(C)C=C2,2.77897,2.39621,1.7148,0.2795,79.1,-0.2201,0.02,0.2401,869.4792,0.17756,-311.843824,-311.836293,-311.835349,-311.874836,30.669,-1924.176027348,-1937.2263320211,-1948.488863553,-1790.3936185841 -gdb_10980,CC1C2CC1(O)C=C2,2.89463,2.41349,1.75526,1.0735,71.72,-0.2259,0.0146,0.2405,821.819,0.153827,-347.769856,-347.762526,-347.761581,-347.800743,29.608,-1741.4272087871,-1752.825909772,-1762.901821785,-1620.6812994981 -gdb_10981,CC1C2OC1(C)C=C2,2.95352,2.45845,1.7667,1.6941,71.42,-0.2314,0.0051,0.2365,823.2794,0.153105,-347.766873,-347.75952,-347.758576,-347.797763,29.441,-1739.55534944,-1750.939617718,-1761.01615724,-1618.811322678 -gdb_10982,OC1C2CC1(O)C=C2,2.98423,2.50412,1.81192,1.7762,64.28,-0.2293,0.0106,0.2399,766.2272,0.130376,-383.699002,-383.691934,-383.69099,-383.729703,28.245,-1560.6324532521,-1570.4178285981,-1579.30837611,-1452.884765389 -gdb_10983,CC12CC(CC1)C2O,2.62497,2.27184,1.86446,1.4695,73.73,-0.2475,0.0671,0.3146,854.9154,0.178514,-349.004578,-348.996991,-348.996047,-349.035709,30.559,-1888.374756371,-1901.389293031,-1912.651824563,-1754.4109975061 -gdb_10984,CC12CC(CO1)C2O,2.7105,2.40173,1.96055,2.7331,67.44,-0.2309,0.0702,0.3011,803.229,0.154186,-384.922303,-384.914956,-384.914012,-384.953252,29.141,-1700.4132205471,-1711.8006263701,-1721.877165892,-1579.4501931441 -gdb_10985,CC12CC(OC1)C2O,2.7839,2.31214,1.91737,1.5648,66.62,-0.2411,0.0836,0.3247,807.5525,0.15488,-384.923378,-384.916289,-384.915345,-384.954096,28.586,-1701.0877927221,-1712.6370958671,-1722.713635389,-1579.97981074 -gdb_10986,CC12CCC(O1)C2O,2.9176,2.39109,1.73367,1.385,66.73,-0.251,0.0838,0.3348,823.3173,0.15451,-384.927351,-384.920158,-384.919213,-384.958179,28.891,-1703.580885979,-1715.0649281881,-1725.140840201,-1582.541929987 -gdb_10987,CC1C2CC1(C)CC2,2.68037,2.28031,1.65153,0.1219,81.36,-0.2738,0.0848,0.3586,919.5411,0.201996,-313.074224,-313.066437,-313.065493,-313.105479,31.733,-2068.411481034,-2083.0782488911,-2095.526772433,-1921.410595185 -gdb_10988,CC1C2CC1(C)CO2,2.73921,2.33069,1.67923,1.8068,74.13,-0.2315,0.0778,0.3093,877.3245,0.177839,-348.990248,-348.98266,-348.981716,-349.021434,30.322,-1879.3825524011,-1892.3964615521,-1903.658993084,-1745.4533065311 -gdb_10989,CC1C2CC1(C)OC2,2.73888,2.37186,1.70219,1.5394,74.45,-0.23,0.0889,0.3189,873.271,0.177654,-348.994057,-348.986457,-348.985513,-349.025246,30.413,-1881.772734182,-1894.779113225,-1906.041644757,-1747.845370839 -gdb_10990,CC1C2CC1(O)CC2,2.78413,2.30059,1.68886,1.2072,74.03,-0.2493,0.0756,0.325,871.3204,0.178438,-349.000619,-348.993048,-348.992104,-349.031747,30.599,-1885.89044824,-1898.9150250441,-1910.177556576,-1751.9248068481 -gdb_10991,CC1C2CC1(O)CO2,2.8476,2.34663,1.71722,1.3634,66.88,-0.2371,0.0598,0.2969,829.8584,0.154093,-384.914409,-384.90701,-384.906066,-384.945505,29.257,-1695.459664501,-1706.8144398561,-1716.890979378,-1574.5888809211 -gdb_10992,CC1C2CCC1(C)O2,2.62946,2.29837,1.84558,1.6763,73.82,-0.2385,0.0857,0.3242,864.9729,0.177759,-349.001002,-348.99337,-348.992426,-349.032234,30.474,-1886.1307841871,-1899.1170829421,-1910.379614474,-1752.2304037311 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-gdb_11001,CC12CC1C(=O)CC2,3.77135,1.72422,1.4781,3.3291,72.06,-0.2323,-0.0062,0.2261,914.5564,0.154584,-347.83677,-347.829416,-347.828472,-347.86805,28.837,-1783.4163460131,-1794.799986782,-1804.876526304,-1662.917047761 -gdb_11002,CC12CC1C(=O)CO2,3.99716,1.78521,1.52196,2.5289,65.27,-0.2357,-0.0198,0.2159,864.5346,0.129939,-383.751659,-383.744441,-383.743497,-383.782935,27.581,-1593.6751946651,-1603.3664436611,-1612.256991173,-1486.2883244771 -gdb_11003,CC12CC1C(=O)NC2,4.06388,1.74521,1.48119,3.976,68.45,-0.2351,0.0316,0.2666,889.3561,0.143822,-363.903928,-363.896645,-363.895701,-363.935152,28.119,-1676.9544240911,-1687.493437746,-1696.976981263,-1562.7973593021 -gdb_11004,CC12CC1C(=O)OC2,4.14801,1.76421,1.50564,4.7072,64.56,-0.2597,0.012,0.2717,867.3385,0.131473,-383.780383,-383.773375,-383.77243,-383.811402,26.757,-1611.699763181,-1621.522789067,-1630.41270907,-1504.15162318 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-gdb_11013,CC12COC(=N)C1N2,4.27345,1.77589,1.50999,3.107,66.65,-0.2573,0.0121,0.2693,865.1676,0.132223,-379.92042,-379.913396,-379.912452,-379.951433,26.89,-1538.699131175,-1548.511489408,-1557.40203692,-1430.787035954 -gdb_11014,CC12COC(=N)C1O2,4.4153,1.78916,1.5038,3.6248,62.93,-0.2624,0.0052,0.2676,851.7546,0.119136,-399.800711,-399.793717,-399.792772,-399.831749,26.366,-1475.851594789,-1484.794225548,-1493.091149546,-1374.692751426 -gdb_11015,CC12COC(=O)C1N2,4.31808,1.77809,1.50884,3.9447,61.18,-0.2666,-0.0058,0.2609,846.6625,0.120042,-399.820875,-399.813997,-399.813053,-399.851817,25.935,-1488.5046862651,-1497.520108068,-1505.8176595751,-1387.285602038 -gdb_11016,CC12COC(=O)C1O2,4.4668,1.78925,1.50315,4.718,57.43,-0.2621,-0.0127,0.2494,833.3936,0.106949,-419.700013,-419.693168,-419.692224,-419.730971,25.423,-1424.9336320021,-1433.081208858,-1440.78576436,-1330.462152052 -gdb_11017,OC12CC1C(=N)OC2,4.19387,1.78905,1.52051,3.8299,62.8,-0.2539,0.0233,0.2772,838.3449,0.119738,-399.798719,-399.791817,-399.790873,-399.829573,26.693,-1474.6015968611,-1483.601958448,-1491.899509955,-1373.3272918421 -gdb_11018,OC12CC1C(=O)CC2,3.85775,1.7523,1.4929,4.0152,64.77,-0.236,-0.0105,0.2255,865.8711,0.130698,-383.758635,-383.75151,-383.750566,-383.789724,27.797,-1598.0526974491,-1607.8023047821,-1616.692852294,-1490.5484830781 -gdb_11019,OC12CC1C(=O)NC2,4.1557,1.77208,1.49591,4.4706,61.27,-0.2386,0.0261,0.2647,841.0661,0.120019,-399.824878,-399.817874,-399.81693,-399.855819,27.039,-1491.0166047921,-1499.9529604611,-1508.250511968,-1389.7968930561 -gdb_11020,OC12CC1C(=O)OC2,4.238,1.79259,1.51936,4.9958,57.42,-0.2631,0.0067,0.2697,819.5156,0.107605,-419.700471,-419.693722,-419.692778,-419.73124,25.704,-1425.2210311241,-1433.428848844,-1441.133404346,-1330.630951973 -gdb_11021,CC12CN=C(N)C1O2,4.41099,1.73052,1.44995,1.9449,65.94,-0.2292,0.0173,0.2466,887.0132,0.131287,-379.923347,-379.916045,-379.915101,-379.954388,28.331,-1540.535850018,-1550.173760749,-1559.064308261,-1432.641325049 -gdb_11022,CC1=CCC2(C)CC12,3.93203,1.64898,1.39212,0.219,80.92,-0.2151,0.0317,0.2468,989.9167,0.177314,-311.883394,-311.875455,-311.874511,-311.915003,31.243,-1949.006558478,-1961.800839479,-1973.063371011,-1815.5987725871 -gdb_11023,CC1=CCC2(C)NC12,4.07409,1.65898,1.39246,1.5528,77.43,-0.2202,0.0255,0.2457,971.8522,0.165788,-327.923867,-327.916034,-327.91509,-327.955429,30.511,-1825.799558891,-1837.7711755931,-1848.44071112,-1698.739654044 -gdb_11024,CC1=CCC2(C)OC12,4.21487,1.6637,1.39168,1.75,73.33,-0.2317,0.0129,0.2446,956.3828,0.15295,-347.809568,-347.80178,-347.800836,-347.841144,29.906,-1766.3468461951,-1777.4581480581,-1787.53468758,-1646.033290607 -gdb_11025,CC1=CCC2(O)CC12,4.01576,1.67353,1.40639,1.2023,73.63,-0.2191,0.0275,0.2466,940.2284,0.15358,-347.805815,-347.798155,-347.797211,-347.837146,30.164,-1763.991804918,-1775.1834279331,-1785.259967455,-1643.5245096251 -gdb_11026,CC12CC1C(O)C=C2,4.11315,1.72972,1.44894,1.8014,72.43,-0.2311,0.0088,0.2398,911.9449,0.154176,-347.800189,-347.792618,-347.791674,-347.831467,29.821,-1760.461439284,-1771.7089106001,-1781.785450122,-1639.960886014 -gdb_11027,CC12NC1C(O)C=C2,4.20165,1.81725,1.48949,2.7975,68.66,-0.2329,0.0046,0.2374,875.452,0.143162,-363.843179,-363.835954,-363.83501,-363.874168,28.57,-1638.83387985,-1649.4092890271,-1658.892832544,-1524.529350446 -gdb_11028,CC12OC1C(O)C=C2,4.30705,1.83223,1.49782,2.3518,64.73,-0.2498,-0.0095,0.2403,858.3873,0.130193,-383.726798,-383.719573,-383.718629,-383.757873,28.049,-1578.074693416,-1587.761549849,-1596.652097361,-1470.561693919 -gdb_11029,CC1C=CC2(C)CC12,4.03506,1.70961,1.42937,0.2222,80.1,-0.2229,0.023,0.2459,963.7268,0.177577,-311.87637,-311.868542,-311.867598,-311.907822,31.073,-1944.598935262,-1957.4628697621,-1968.725401294,-1811.0926304581 -gdb_11030,CC1C=CC2(C)NC12,4.13776,1.7565,1.44831,1.5789,76.55,-0.2263,0.0178,0.2441,936.4632,0.166127,-327.917504,-327.909806,-327.908862,-327.948877,30.28,-1821.8067191241,-1833.8630495411,-1844.532585068,-1694.628215076 -gdb_11031,CC1C=CC2(C)OC12,4.24169,1.77891,1.45985,1.7449,72.5,-0.2411,0.0049,0.2459,916.6389,0.153266,-347.803634,-347.795981,-347.795036,-347.835048,29.646,-1762.623207789,-1773.8192233671,-1783.89513538,-1642.207995743 -gdb_11032,CC1C=CC2(O)CC12,4.09821,1.74119,1.44832,1.2179,72.44,-0.2272,0.0185,0.2457,911.8939,0.15384,-347.797928,-347.790372,-347.789428,-347.829124,29.983,-1759.0426414351,-1770.2995253861,-1780.376064908,-1638.490632427 -gdb_11033,OC1C=CC2(O)CC12,4.17714,1.79311,1.48023,1.422,65.17,-0.2324,0.0066,0.239,855.4875,0.130239,-383.718937,-383.711582,-383.710638,-383.750044,28.789,-1573.141845167,-1582.74712543,-1591.637672942,-1465.6489259581 -gdb_11034,CC12CC1C(O)CC2,3.81293,1.64821,1.38357,1.6437,73.98,-0.2478,0.0804,0.3282,969.8798,0.178128,-349.012126,-349.004264,-349.00332,-349.043685,31.278,-1893.1111943031,-1905.953165988,-1917.21569752,-1759.41600929 -gdb_11035,CC12CC1C(O)CO2,4.05127,1.72606,1.44389,1.177,67.31,-0.2291,0.0665,0.2956,911.7136,0.153592,-384.927576,-384.919812,-384.918868,-384.95921,29.986,-1703.722075504,-1714.847810074,-1724.924349596,-1583.188891766 -gdb_11036,CC12CCC(O)C1N2,3.94875,1.6844,1.39463,2.9169,70.8,-0.2401,0.0677,0.3077,945.5016,0.166755,-365.054935,-365.047167,-365.046223,-365.086507,30.408,-1771.3700557401,-1783.3818330181,-1794.051368545,-1644.060402311 -gdb_11037,CC12CCC(O)C1O2,4.04958,1.70646,1.40699,2.0328,66.73,-0.2478,0.0797,0.3275,924.9852,0.153984,-384.942793,-384.935129,-384.934185,-384.974401,29.699,-1713.2708799571,-1724.4593654271,-1734.535904949,-1592.7213809851 -gdb_11038,CC1CCC2(C)CC12,3.7493,1.63133,1.36949,0.2086,81.6,-0.2524,0.0873,0.3398,1021.7998,0.201598,-313.087206,-313.0791,-313.078156,-313.118915,32.473,-2076.557802872,-2091.024395358,-2103.4729189,-1929.8418061091 -gdb_11039,CC1CCC2(C)OC12,3.9806,1.67986,1.38896,1.7784,74.38,-0.2501,0.0904,0.3405,978.2178,0.177266,-349.018917,-349.010913,-349.009969,-349.05072,31.103,-1897.372607922,-1910.1254733291,-1921.388004861,-1763.8305351051 -gdb_11040,CC1CCC2(O)CC12,3.80861,1.65717,1.38656,1.1813,74.16,-0.2494,0.0835,0.3329,969.9154,0.177865,-349.010298,-349.002456,-349.001511,-349.041776,31.398,-1891.964107851,-1904.8186297161,-1916.080533739,-1758.2180946091 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-gdb_11449,OCC1OCC(=O)O1,3.44716,1.82781,1.60889,2.2871,53.41,-0.2691,0.0008,0.2699,823.7611,0.107249,-456.844275,-456.837052,-456.836108,-456.876182,25.862,-1378.7834825971,-1386.6932335421,-1394.3977890441,-1284.651485016 -gdb_11450,CC1=CC(CO)CC1,3.86722,1.26263,1.00566,1.8954,77.91,-0.2296,0.0248,0.2544,1199.0777,0.177229,-349.022359,-349.013658,-349.012713,-349.055726,32.156,-1899.5324939,-1911.8479855341,-1923.109889557,-1766.9718451591 -gdb_11451,CC1=CC(CO)OC1,5.21015,1.22917,1.07902,3.1153,70.82,-0.231,0.0149,0.2459,1120.4812,0.153447,-384.94606,-384.937763,-384.936819,-384.978981,30.248,-1715.32095186,-1726.1122241331,-1736.188763655,-1595.595372205 -gdb_11452,CC1=NC(CO)CO1,3.98429,1.44235,1.13475,2.3322,65.83,-0.2457,0.018,0.2637,1050.7303,0.142787,-401.022248,-401.014173,-401.013229,-401.055229,28.928,-1614.525436208,-1624.5668352261,-1634.050378743,-1501.21488106 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-gdb_11457,COC1OCC(C)=C1,5.16487,1.28613,1.12885,1.2654,71.36,-0.2465,0.0154,0.262,1105.8417,0.152717,-384.945435,-384.936966,-384.936021,-384.978574,30.188,-1714.928758735,-1725.61209946,-1735.688011473,-1595.339976042 -gdb_11458,NC1=NC(CO)CO1,4.03701,1.48176,1.16359,3.3045,62.26,-0.2278,0.0477,0.2755,1004.4551,0.132425,-417.078624,-417.070884,-417.06994,-417.111202,28.47,-1501.297712248,-1510.660146528,-1519.55069404,-1394.11164494 -gdb_11459,CC1CC(CO)CO1,4.47913,1.21262,1.1045,1.7816,71.14,-0.246,0.0769,0.323,1143.6728,0.177412,-386.147639,-386.139014,-386.13807,-386.181377,31.702,-1841.4709686571,-1853.833523466,-1865.096054998,-1708.8871020831 -gdb_11460,CC1CCC(CO)C1,4.65293,1.12288,0.99348,1.2073,78.04,-0.2615,0.0796,0.3411,1248.1849,0.201091,-350.223452,-350.2145,-350.213556,-350.257431,33.46,-2025.3775413231,-2039.3126336861,-2051.761157228,-1879.8299663181 -gdb_11461,CC1CCC(CO)O1,3.18418,1.55718,1.19563,2.8411,70.96,-0.2436,0.0795,0.3231,1067.4936,0.177756,-386.15428,-386.145872,-386.144928,-386.187599,31.425,-1845.6382559261,-1858.1369801881,-1869.39951172,-1712.7914630811 -gdb_11462,CC1COC(CO)C1,4.03656,1.28768,1.18594,2.6147,70.62,-0.2518,0.0794,0.3312,1100.7866,0.177969,-386.14844,-386.140033,-386.139089,-386.181937,31.286,-1841.9736033661,-1854.472955137,-1865.735486669,-1709.238507123 -gdb_11463,CC1COC(CO)O1,3.12767,1.78092,1.55552,2.1614,63.86,-0.2499,0.0793,0.3292,911.0607,0.153761,-422.078582,-422.070445,-422.069501,-422.111325,29.802,-1661.8038467951,-1672.694892999,-1682.771432521,-1541.7105468661 -gdb_11464,CC1OCC(CO)O1,3.40242,1.58379,1.24845,1.7232,64.05,-0.2533,0.0893,0.3426,1007.6795,0.153781,-422.080031,-422.071863,-422.070919,-422.113101,29.814,-1662.7131073361,-1673.584700761,-1683.661240283,-1542.82500285 -gdb_11465,CCC1CC(C)CO1,5.0829,1.1418,1.00699,1.5609,78.66,-0.237,0.0847,0.3217,1257.7169,0.20045,-350.226909,-350.217872,-350.216928,-350.260974,33.237,-2027.546839936,-2041.4285940341,-2053.877117576,-1882.053230705 -gdb_11466,CCC1CC(O)CO1,3.44314,1.46023,1.3541,1.6958,71.09,-0.2406,0.0707,0.3114,1035.5301,0.17708,-386.149921,-386.141311,-386.140367,-386.183313,31.798,-1842.9029441951,-1855.274911639,-1866.537443171,-1710.1019595071 -gdb_11467,CCC1CCC(C)C1,4.76364,1.08397,0.94546,0.1158,85.29,-0.2965,0.0813,0.3778,1342.9761,0.224568,-314.302021,-314.292789,-314.291845,-314.336171,34.744,-2211.0135287931,-2226.5506516331,-2240.185167185,-2052.458319727 -gdb_11468,CCC1CCC(C)O1,3.5811,1.36031,1.06384,1.182,78.66,-0.2459,0.0849,0.3308,1200.6026,0.200625,-350.231253,-350.222254,-350.22131,-350.265407,33.187,-2030.272739032,-2044.1783384721,-2056.626862014,-1884.834978102 -gdb_11469,CCC1CCC(O)C1,3.9018,1.22703,1.12138,1.314,77.8,-0.2591,0.0746,0.3338,1181.5371,0.201302,-350.226564,-350.217802,-350.216858,-350.260391,33.264,-2027.330349331,-2041.3846684041,-2053.833191946,-1881.6873929581 -gdb_11470,CCC1COC(C)C1,5.09512,1.11888,0.98504,1.608,78.48,-0.2368,0.0833,0.3202,1272.2633,0.200513,-350.22589,-350.216869,-350.215925,-350.259839,33.204,-2026.907408265,-2040.799202507,-2053.247726049,-1881.34100799 -gdb_11471,CCC1COC(C)O1,3.93549,1.36343,1.09421,1.0834,71.67,-0.2515,0.0915,0.343,1145.1286,0.17652,-386.157797,-386.148991,-386.148047,-386.191805,31.621,-1847.8452050791,-1860.0941807591,-1871.356712291,-1715.430765935 -gdb_11472,CCC1OCC(C)O1,5.07022,1.23448,1.07127,1.11,71.84,-0.2489,0.0905,0.3394,1173.0262,0.176501,-386.157697,-386.14888,-386.147936,-386.191701,31.629,-1847.782454179,-1860.02452726,-1871.287058792,-1715.365504999 -gdb_11473,COC1CC(C)CO1,4.44951,1.29264,1.17551,0.7352,71.33,-0.2579,0.0849,0.3427,1115.3011,0.177351,-386.150807,-386.142255,-386.141311,-386.184267,31.227,-1843.458917169,-1855.8672801351,-1867.129811667,-1710.700603093 -gdb_11474,COC1CC(O)CO1,4.55781,1.30491,1.18226,1.3815,64.17,-0.2576,0.0657,0.3233,1061.2964,0.153682,-422.072152,-422.063815,-422.062871,-422.105555,30.091,-1657.7689639251,-1668.534508329,-1678.611047851,-1538.0898199361 -gdb_11475,COC1CCC(C)C1,4.18386,1.23795,1.11476,1.0224,78.64,-0.2449,0.0814,0.3263,1186.567,0.200584,-350.218207,-350.209308,-350.208364,-350.252589,33.058,-2022.086256618,-2036.054606958,-2048.5031305,-1876.79156774 -gdb_11476,COC1CCC(C)O1,3.22683,1.70054,1.3959,0.6383,70.79,-0.2553,0.0844,0.3397,991.3836,0.177226,-386.153955,-386.145402,-386.144458,-386.187296,31.312,-1845.4343155011,-1857.8420509581,-1869.10458249,-1712.601327854 -gdb_11477,COC1CCC(O)C1,4.08498,1.29065,1.17068,2.2735,71.29,-0.2441,0.0725,0.3166,1107.3948,0.177195,-386.141418,-386.132858,-386.131914,-386.175134,31.705,-1837.567235168,-1849.970578062,-1861.233109594,-1704.969563396 -gdb_11478,COC1COC(C)C1,3.30851,1.54796,1.40216,1.8153,71.5,-0.2379,0.081,0.3188,1014.4972,0.176717,-386.140222,-386.131602,-386.130658,-386.173762,31.38,-1836.816734404,-1849.182426758,-1860.44495829,-1704.1086210481 -gdb_11479,OCC1CC(O)CO1,3.43843,1.51069,1.40086,3.5125,63.59,-0.2417,0.0639,0.3056,965.0761,0.154273,-422.073184,-422.065044,-422.0641,-422.105995,30.106,-1658.4165532131,-1669.3057168901,-1679.382256412,-1538.3659238961 -gdb_11480,OCC1CCC(O)C1,3.42644,1.40754,1.29645,1.0477,70.41,-0.2538,0.0707,0.3245,1040.3501,0.177943,-386.14835,-386.139808,-386.138864,-386.181664,31.987,-1841.9171275561,-1854.331765612,-1865.594297144,-1709.067197166 -gdb_11481,C1CC1NC(=N)C#N,5.50395,1.12801,0.99153,3.0775,69.48,-0.2517,-0.042,0.2098,1141.7078,0.119298,-358.839263,-358.831216,-358.830272,-358.872404,28.684,-1475.844064681,-1484.125928463,-1492.42347997,-1375.900706251 -gdb_11482,C#CC(=O)CC1CC1,3.32612,1.43208,1.08586,2.9241,71.25,-0.257,-0.057,0.2,1078.8727,0.128484,-346.567157,-346.558754,-346.557809,-346.601267,29.957,-1614.57438191,-1623.52266025,-1632.412580253,-1509.2218959001 -gdb_11483,C1CC1CC(=O)C#N,3.36128,1.47076,1.09938,3.6637,66.34,-0.2856,-0.0852,0.2004,1044.9028,0.117899,-362.668231,-362.660148,-362.659204,-362.701952,28.177,-1529.395055232,-1537.6549561991,-1545.952507706,-1430.1758421881 -gdb_11484,O=C(CC1CN1)C#C,3.32728,1.49211,1.11782,2.9604,67.83,-0.2509,-0.064,0.187,1036.0854,0.117321,-362.606304,-362.598099,-362.597155,-362.640045,28.928,-1490.5353053891,-1498.7186502581,-1507.016201765,-1391.3286425251 -gdb_11485,O=C(CC1CN1)C#N,3.37646,1.503,1.12934,3.9766,62.91,-0.2647,-0.0932,0.1715,1009.7995,0.106574,-378.705941,-378.698001,-378.697057,-378.739485,27.231,-1404.4542482781,-1411.914702779,-1419.619258281,-1311.501340108 -gdb_11486,O=C(CC1CO1)C#C,5.58618,1.06201,0.96503,3.7532,65.15,-0.2691,-0.0623,0.2068,1165.3864,0.104076,-382.48951,-382.481305,-382.480361,-382.523363,28.404,-1429.5169577381,-1436.811749863,-1444.516305365,-1337.1181400151 -gdb_11487,O=C(CC1CO1)C#N,5.72141,1.06025,0.96162,4.111,59.81,-0.2871,-0.0917,0.1954,1141.9377,0.093421,-398.588956,-398.58104,-398.580096,-398.622686,26.619,-1343.3160464081,-1349.903008381,-1357.014567878,-1257.217419045 -gdb_11488,C#CC(=O)CN1CC1,3.51904,1.40194,1.13266,2.5654,68.46,-0.2471,-0.0589,0.1882,1050.2273,0.116457,-362.598097,-362.589837,-362.588893,-362.632235,28.964,-1485.385339026,-1493.5341709,-1501.831722407,-1386.427797235 -gdb_11489,C1CN1CC(=O)C#N,3.56076,1.41757,1.1421,4.4977,63.45,-0.2644,-0.0879,0.1764,1023.2532,0.105758,-378.698698,-378.690707,-378.689762,-378.732854,27.239,-1399.909200591,-1407.337652133,-1415.041580126,-1307.340327929 -gdb_11490,C#CC(=O)NC1CC1,5.54799,1.14171,1.00403,3.5785,69.83,-0.2538,-0.0256,0.2283,1140.7403,0.117495,-362.636548,-362.628283,-362.627338,-362.670073,29.545,-1509.513687585,-1517.659381914,-1525.956305912,-1410.171482777 -gdb_11491,C#CC(=O)OC1CC1,5.49201,1.16123,1.03319,1.9176,66.53,-0.2775,-0.0422,0.2353,1113.1009,0.104877,-382.51098,-382.503033,-382.502089,-382.54434,28.153,-1442.9895759681,-1450.446265415,-1458.150820917,-1350.281396308 -gdb_11492,C1CC1OC(=O)C#N,5.47204,1.15997,1.03175,4.3354,61.37,-0.3022,-0.0699,0.2323,1091.6424,0.094335,-398.610239,-398.602602,-398.601658,-398.643494,26.31,-1356.671320455,-1363.433357439,-1370.544916936,-1270.274626317 -gdb_11493,C1CC1NC(=N)C=O,6.36661,1.03598,0.94021,3.5951,68.88,-0.2387,-0.0689,0.1699,1205.8496,0.129942,-379.912923,-379.90471,-379.903766,-379.946211,29.313,-1533.994696202,-1543.060946234,-1551.951493746,-1427.510183956 -gdb_11494,C1CC1CC(=O)C=O,3.21702,1.49117,1.15169,1.1725,65.87,-0.2476,-0.0951,0.1525,1038.8528,0.12862,-383.74386,-383.735588,-383.734643,-383.777593,28.933,-1588.781251974,-1597.811106484,-1606.701026487,-1482.9361713991 -gdb_11495,O=CC(=O)CC1CN1,3.29234,1.56607,1.18649,1.8375,62.45,-0.2461,-0.1036,0.1425,991.9363,0.117615,-399.783986,-399.775987,-399.775043,-399.817121,27.855,-1465.3565067641,-1473.668490978,-1481.966042485,-1365.513549774 -gdb_11496,O=CC(=O)CC1CO1,4.45403,1.14883,0.99165,2.1572,58.84,-0.2567,-0.1007,0.1561,1130.1642,0.104079,-419.665414,-419.657269,-419.656325,-419.699621,27.377,-1403.2224481111,-1410.554263267,-1418.258818769,-1310.789744902 -gdb_11497,C1CN1CC(=O)C=O,3.68381,1.37681,1.11851,1.8988,63.23,-0.2459,-0.0949,0.1511,1049.6602,0.116638,-399.772519,-399.764311,-399.763367,-399.806669,27.948,-1458.160861061,-1466.341695894,-1474.639247401,-1358.954825706 -gdb_11498,C1CC1NC(=O)C=O,4.12968,1.20005,1.00474,2.4139,66.07,-0.2475,-0.076,0.1714,1141.1622,0.117831,-399.817521,-399.809433,-399.808489,-399.851901,28.238,-1486.400021079,-1494.656156992,-1502.953708499,-1387.338312794 -gdb_11499,C1CC1OC(=O)C=O,4.30741,1.25545,1.05171,1.8685,60.73,-0.266,-0.0852,0.1808,1089.2304,0.104885,-419.685927,-419.677966,-419.677022,-419.71995,27.159,-1416.094540228,-1423.5418170401,-1431.2463725421,-1323.546375363 -gdb_11500,C1CC1N=C(C#N)N,5.12328,1.09497,0.97128,4.9393,74.75,-0.2414,-0.0391,0.2023,1176.0215,0.118692,-358.839146,-358.830976,-358.830032,-358.872349,29.489,-1475.770646128,-1483.975326303,-1492.27287781,-1375.866193256 -gdb_11501,C1CC1N=C(C=O)N,6.15703,1.00904,0.93094,2.8198,75.73,-0.2303,-0.0589,0.1714,1229.9859,0.129889,-379.922776,-379.914601,-379.913657,-379.955911,29.815,-1540.177542379,-1549.267637753,-1558.158185265,-1433.597021256 -gdb_11502,CC(CC1CC1)C#C,4.75177,1.03807,0.90964,0.776,81.13,-0.2552,0.059,0.3141,1301.5978,0.175269,-311.826921,-311.81773,-311.816785,-311.860977,34.063,-1913.5692427211,-1925.577882454,-1936.839786477,-1781.696971353 -gdb_11503,CC(CC1CC1)C#N,4.78237,1.0408,0.91162,4.2092,75.84,-0.2894,0.0398,0.3292,1272.917,0.165122,-327.936134,-327.927314,-327.92637,-327.969981,31.936,-1833.497211794,-1844.8494771131,-1855.51901264,-1707.8711650121 -gdb_11504,CC(CC1CN1)C#N,4.37885,1.05208,0.94038,2.8842,72.52,-0.257,0.0334,0.2904,1244.7631,0.154109,-343.975576,-343.966945,-343.966001,-344.0094,30.854,-1709.643250428,-1720.2249346951,-1730.301474217,-1590.3801449061 -gdb_11505,CC(CC1CO1)C#C,4.4633,1.06656,0.95158,1.6699,74.24,-0.2592,0.0548,0.314,1240.6929,0.151443,-347.749648,-347.740713,-347.739769,-347.783747,32.239,-1728.746506915,-1739.1380559551,-1749.214595477,-1610.0161565341 -gdb_11506,CC(CC1CO1)C#N,4.48526,1.07569,0.96097,4.0771,68.98,-0.282,0.0354,0.3174,1206.8237,0.141246,-363.858334,-363.849757,-363.848813,-363.89228,30.131,-1648.3437787451,-1658.0707957541,-1667.554339271,-1535.8947934541 -gdb_11507,CC(CN1CC1)C#C,4.80862,1.09579,0.95272,1.1702,78.14,-0.2369,0.0587,0.2956,1237.3052,0.163682,-327.860857,-327.851908,-327.850963,-327.894522,32.916,-1786.260216801,-1797.531533459,-1808.200441477,-1660.519963381 -gdb_11508,CC(CN1CC1)C#N,4.84953,1.09663,0.95356,4.0902,72.94,-0.2511,0.0394,0.2904,1210.774,0.153481,-343.969668,-343.961069,-343.960125,-344.003195,30.826,-1705.935927256,-1716.5376918111,-1726.614231333,-1586.486451561 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-gdb_11561,CC(CO)CC1CC1,4.645,0.90208,0.85722,1.2783,78.65,-0.2623,0.0778,0.3401,1427.6989,0.199151,-350.191268,-350.181574,-350.18063,-350.226121,35.331,-2005.181791667,-2018.6512723521,-2031.099795894,-1860.182659528 -gdb_11562,CC(CO)CC1CO1,5.58441,0.92898,0.84406,2.6943,71.71,-0.2635,0.076,0.3395,1362.7873,0.175187,-386.114355,-386.104921,-386.103977,-386.148962,33.58,-1820.584959101,-1832.439859129,-1843.702390661,-1688.546397848 -gdb_11563,CC(CO)CN1CC1,4.81725,0.9371,0.88585,1.2073,75.62,-0.2343,0.0737,0.308,1367.7496,0.187562,-366.225915,-366.21648,-366.215536,-366.260429,34.177,-1878.318924646,-1891.061749909,-1902.917277446,-1739.484440923 -gdb_11564,CC(CO)OC1CC1,3.87698,1.18803,1.06251,2.1338,71.77,-0.2444,0.0812,0.3256,1189.3022,0.17538,-386.113952,-386.104816,-386.103872,-386.148215,33.491,-1820.332072974,-1832.3739706841,-1843.6365022161,-1688.077648625 -gdb_11565,CCC(C)CC1CC1,5.10925,0.90361,0.81887,0.1312,85.76,-0.2687,0.0884,0.3571,1500.8151,0.222558,-314.26898,-314.259069,-314.258125,-314.304006,36.6,-2190.280003924,-2205.3910481531,-2219.025563705,-2032.2744927421 -gdb_11566,CCC(C)CC1CO1,4.48917,0.9269,0.87584,1.6359,78.89,-0.2618,0.0824,0.3442,1423.906,0.198649,-350.192193,-350.182509,-350.181565,-350.227423,34.827,-2005.762237492,-2019.2379932671,-2031.686516809,-1860.999676246 -gdb_11567,CCC(C)CN1CC1,5.21422,0.94841,0.85505,0.9643,82.82,-0.2292,0.0869,0.3161,1431.4156,0.210974,-330.30276,-330.293078,-330.292134,-330.337489,35.46,-2062.8730866,-2077.238650137,-2090.280169684,-1911.0585792121 -gdb_11568,CCC(C)OC1CC1,3.47913,1.22321,0.9694,0.9785,79.28,-0.2349,0.0882,0.323,1285.0669,0.198185,-350.191436,-350.181821,-350.180877,-350.226144,35.275,-2005.287213179,-2018.8062670751,-2031.254790617,-1860.197092235 -gdb_11569,CCC(O)CC1CC1,5.51655,0.92751,0.84587,1.3037,78.72,-0.2546,0.0699,0.3245,1433.7794,0.198776,-350.196575,-350.186822,-350.185878,-350.231726,35.498,-2008.51198193,-2021.944439584,-2034.392963126,-1863.699847473 -gdb_11570,CCC(O)CC1CO1,5.10531,0.91654,0.87812,2.8351,71.92,-0.26,0.0672,0.3272,1386.2026,0.175068,-386.120418,-386.111039,-386.110095,-386.155004,33.632,-1824.389546168,-1836.278959191,-1847.541490723,-1692.337807226 -gdb_11571,CCC(O)CN1CC1,5.62374,0.97651,0.88438,2.0979,75.96,-0.2292,0.0681,0.2973,1363.6114,0.187278,-366.230166,-366.220755,-366.219811,-366.264518,34.284,-1880.9864654051,-1893.744350884,-1905.599878421,-1742.050325224 -gdb_11572,COC(C)CC1CC1,3.57993,1.10216,0.95101,1.0187,79.13,-0.2476,0.0871,0.3347,1330.2008,0.198624,-350.187691,-350.178012,-350.177068,-350.222586,34.995,-2002.937191974,-2016.416085294,-2028.864608836,-1857.964415213 -gdb_11573,COC(C)CC1CO1,3.7264,1.08742,0.93969,2.8042,71.7,-0.251,0.079,0.33,1293.4046,0.174618,-386.109955,-386.100459,-386.099515,-386.145041,33.284,-1817.8239195011,-1829.6399139711,-1840.902445503,-1686.0859350591 -gdb_11574,COC(C)CN1CC1,4.09238,1.11176,0.93171,0.8376,76.05,-0.2332,0.0921,0.3253,1295.5449,0.186912,-366.218841,-366.209324,-366.20838,-366.253572,33.952,-1873.8799259801,-1886.571295505,-1898.426823042,-1735.18161171 -gdb_11575,OCC(O)CC1CC1,5.73434,0.94627,0.85989,2.8009,71.29,-0.2546,0.0732,0.3278,1349.3701,0.176348,-386.121721,-386.112614,-386.11167,-386.155696,33.588,-1825.207190395,-1837.267285866,-1848.529817398,-1692.772043454 -gdb_11576,OCC(O)CC1CN1,3.08033,1.39537,1.03612,1.5086,67.61,-0.2378,0.0612,0.2989,1139.613,0.165329,-402.157192,-402.148288,-402.147344,-402.190713,32.72,-1698.8613907901,-1710.159690335,-1720.829225862,-1572.51872873 -gdb_11577,OCC(O)CC1CO1,3.36456,1.14231,0.95159,1.6538,64.28,-0.2567,0.0603,0.317,1232.2374,0.151883,-422.040579,-422.031521,-422.030577,-422.074862,32.256,-1637.956622268,-1648.269732683,-1658.346272205,-1518.829686199 -gdb_11578,OCC(O)CN1CC1,3.92415,1.13267,0.9341,0.9467,68.42,-0.2314,0.0615,0.2929,1245.5178,0.164037,-402.150508,-402.141388,-402.140444,-402.184659,32.948,-1694.6671206341,-1705.829878235,-1716.499413762,-1568.719789244 -gdb_11579,CC(=O)C#CC1CC1,6.11947,0.8321,0.78092,3.7304,79.57,-0.2493,-0.0421,0.2072,1464.7519,0.128537,-346.585799,-346.577031,-346.576086,-346.620613,30.141,-1626.272404688,-1634.991642243,-1643.881562246,-1521.361685014 -gdb_11580,CC(=O)C#CC1CN1,6.27316,0.83615,0.78247,2.4996,76.23,-0.2546,-0.0534,0.2012,1432.7389,0.11739,-362.623194,-362.614595,-362.613651,-362.657786,29.123,-1501.1339323991,-1509.070038722,-1517.367590229,-1402.461279694 -gdb_11581,CC(=O)C#CC1CO1,6.2566,0.83236,0.7752,2.38,71.02,-0.2627,-0.0582,0.2045,1416.3863,0.104341,-382.500217,-382.491686,-382.490742,-382.534957,28.427,-1436.2356966011,-1443.325920792,-1451.030476294,-1344.393479361 -gdb_11582,C1CC1C#CC(=O)N,6.429,0.8368,0.78623,3.9402,74.92,-0.2477,-0.0155,0.2323,1424.5301,0.118182,-362.655234,-362.64658,-362.645635,-362.689846,29.917,-1521.239320759,-1529.140914087,-1537.437838085,-1422.579218234 -gdb_11583,NC(=O)C#CC1CN1,6.59515,0.84132,0.78813,3.1397,71.47,-0.2504,-0.0275,0.2229,1392.0447,0.106991,-378.692978,-378.684447,-378.683503,-378.727517,28.924,-1396.319849111,-1403.409445793,-1411.114001295,-1303.991312396 -gdb_11584,NC(=O)C#CC1CO1,6.79147,0.82891,0.77532,2.5515,66.63,-0.261,-0.0318,0.2292,1387.6524,0.094066,-398.570362,-398.561984,-398.56104,-398.604801,28.163,-1331.648144062,-1337.945196877,-1345.056756374,-1245.99442058 -gdb_11585,CC(=N)OCC1CC1,5.56475,0.96058,0.87202,1.2273,73.78,-0.2569,0.0372,0.2941,1360.1515,0.164652,-365.062594,-365.053641,-365.052696,-365.097239,31.789,-1776.176147171,-1787.444326284,-1798.113234302,-1650.794828899 -gdb_11586,CC(=N)OCC1CN1,5.67911,0.97235,0.88166,1.3355,70.34,-0.2464,0.0312,0.2777,1323.7708,0.153521,-381.101875,-381.093109,-381.092165,-381.136347,30.738,-1652.221156856,-1662.717499899,-1672.794039421,-1533.108653494 -gdb_11587,CC(=N)OCC1CO1,5.90578,0.94907,0.86453,2.5653,66.79,-0.2678,0.0311,0.2989,1323.8393,0.140505,-400.979435,-400.97079,-400.969846,-401.013673,30.04,-1587.6598933911,-1597.343612279,-1606.827155796,-1475.138117056 -gdb_11588,CC(=O)CCC1CC1,5.69867,0.84688,0.78734,2.5918,75.89,-0.2407,-0.0072,0.2336,1488.8657,0.174953,-349.01896,-349.009595,-349.008651,-349.054429,33.065,-1897.399590809,-1909.298416467,-1920.560947999,-1766.157965986 -gdb_11589,CC(=O)CCC1CO1,5.85608,0.86875,0.79892,1.6402,68.96,-0.2457,-0.0109,0.2348,1421.5066,0.150926,-384.942098,-384.932931,-384.931987,-384.977762,31.333,-1712.834761202,-1723.080100645,-1733.156640167,-1594.830438734 -gdb_11590,CC(=O)CCN1CC1,5.92884,0.88588,0.81718,2.1134,72.91,-0.2327,-0.0098,0.2229,1420.3892,0.163241,-365.052605,-365.043433,-365.042489,-365.08786,31.976,-1769.9079597701,-1781.038714412,-1791.708249939,-1644.909421988 -gdb_11591,CC(=O)COC1CC1,3.72742,1.23816,1.19886,1.7756,68.24,-0.2329,-0.0178,0.2151,1097.2588,0.150937,-384.928951,-384.919952,-384.919008,-384.964061,31.545,-1704.584900379,-1714.935661334,-1725.012200856,-1586.232937925 -gdb_11592,CC(=O)NCC1CC1,5.64354,0.91936,0.83306,3.5353,73.93,-0.2387,0.0384,0.2771,1400.18,0.164783,-365.088155,-365.07892,-365.077976,-365.123989,32.266,-1792.21590472,-1803.307126295,-1813.976661822,-1667.580694649 -gdb_11593,CC(=O)NCC1CN1,5.85365,0.92035,0.83462,2.4412,70.46,-0.2434,0.0318,0.2752,1372.3153,0.15358,-381.127432,-381.11835,-381.117406,-381.16331,31.259,-1668.258404369,-1678.556454568,-1688.63299409,-1550.0281786611 -gdb_11594,CC(=O)NCC1CO1,5.80085,0.94955,0.86151,1.9843,66.84,-0.2458,0.0322,0.278,1322.0888,0.140814,-401.010811,-401.001839,-401.000895,-401.046542,30.472,-1607.348615775,-1616.82713922,-1626.310682737,-1495.763710377 -gdb_11595,CC(=O)OCC1CC1,5.70865,0.95676,0.87263,2.0709,69.35,-0.2631,0.0204,0.2835,1340.8263,0.152176,-384.967422,-384.958446,-384.957502,-385.002728,30.956,-1728.725799118,-1739.09099278,-1749.167532302,-1610.496828428 -gdb_11596,CC(=O)OCC1CN1,4.81268,1.23324,1.11298,2.3294,65.2,-0.2433,0.0085,0.2519,1103.0131,0.141642,-401.008533,-401.000016,-400.999071,-401.042623,29.636,-1605.9191502731,-1615.683190313,-1625.166106321,-1493.304502606 -gdb_11597,CC(=O)OCC1CO1,6.10175,0.95544,0.87094,1.6293,62.48,-0.2708,0.014,0.2848,1298.935,0.128038,-420.887611,-420.878857,-420.877912,-420.923012,29.237,-1542.3104454701,-1551.037213133,-1559.927133136,-1437.256026235 -gdb_11598,C1CC1CCC(=O)N,5.8929,0.85464,0.80974,3.4638,72.34,-0.2428,0.0358,0.2787,1431.6572,0.164924,-365.089822,-365.080635,-365.079691,-365.125058,32.657,-1793.261962223,-1804.38330423,-1815.052839757,-1668.25150177 -gdb_11599,NC(=O)CCC1CO1,6.04298,0.87699,0.80174,1.8766,65.38,-0.2471,0.032,0.2791,1378.8133,0.140768,-401.013274,-401.004175,-401.003231,-401.048911,30.995,-1608.8941704421,-1618.293000244,-1627.776543761,-1497.250279198 -gdb_11600,C1CN1CCC(=O)N,6.13494,0.89169,0.84107,2.5793,69.32,-0.2294,0.0339,0.2633,1365.3827,0.152797,-381.123914,-381.114634,-381.11369,-381.160582,31.736,-1666.050827707,-1676.224631124,-1686.301170646,-1548.316334109 -gdb_11601,C1CC1OCC(=O)N,4.47347,1.18295,1.11464,3.0644,64.69,-0.2349,0.033,0.268,1104.4139,0.141277,-401.004796,-400.996259,-400.995315,-401.039022,30.801,-1603.57414914,-1613.325639,-1622.809182517,-1491.044842697 -gdb_11602,C1CC1CNC(=O)N,6.12173,0.9056,0.81774,3.6192,69.73,-0.2402,0.0604,0.3006,1382.9077,0.154546,-381.149345,-381.140592,-381.139648,-381.184028,31.692,-1682.009009086,-1692.513509746,-1702.590049268,-1563.028910123 -gdb_11603,NC(=O)NCC1CN1,4.62554,1.23969,1.11176,4.079,65.2,-0.2314,0.0493,0.2806,1089.0987,0.143953,-397.19123,-397.182938,-397.181994,-397.224261,30.473,-1559.688052207,-1569.592654263,-1579.07619778,-1446.048682343 -gdb_11604,NC(=O)NCC1CO1,6.35953,0.92981,0.84031,2.034,62.79,-0.2479,0.0559,0.3038,1310.2496,0.130605,-417.072168,-417.063696,-417.062752,-417.106454,29.945,-1497.246514144,-1506.149611836,-1515.040159348,-1391.132232208 -gdb_11605,C1CC1COC(=O)N,6.001,0.96088,0.87743,2.5071,65.46,-0.2624,0.0597,0.322,1303.162,0.142038,-401.031379,-401.022817,-401.021872,-401.065786,30.506,-1620.255220887,-1629.991023022,-1639.47393903,-1507.839493573 -gdb_11606,NC(=O)OCC1CN1,6.14105,0.97233,0.88705,1.1262,62.06,-0.2514,0.0546,0.3059,1267.1082,0.130826,-417.070543,-417.062127,-417.061182,-417.10489,29.522,-1496.226812019,-1505.165050215,-1514.054970218,-1390.150808132 -gdb_11607,NC(=O)OCC1CO1,6.51752,0.95654,0.86841,1.1567,58.64,-0.2696,0.0535,0.3231,1266.1296,0.117931,-436.951821,-436.943487,-436.942543,-436.986417,28.786,-1433.998627016,-1442.099768206,-1450.397319713,-1334.816437003 -gdb_11608,[O-]C(=O)CCC1C[NH2+]1,4.55581,1.2606,1.06654,6.9539,64.85,-0.2398,0.0367,0.2766,1089.2769,0.143054,-401.014924,-401.007127,-401.006183,-401.047738,28.481,-1609.9295602921,-1620.1454068121,-1629.628950329,-1496.514211141 -gdb_11609,[O-]C(=O)C[NH2+]C1CC1,4.36777,1.19826,1.11992,5.1806,64.44,-0.2475,0.0213,0.2687,1095.6807,0.142846,-401.010851,-401.002913,-401.001969,-401.044039,29.056,-1607.373716135,-1617.501083886,-1626.984627403,-1494.19305535 -gdb_11610,CC(C)C#CC1CC1,5.26682,0.82001,0.75947,0.195,86.55,-0.2259,0.0546,0.2806,1577.3943,0.175788,-311.839978,-311.830524,-311.82958,-311.875566,33.927,-1921.762627734,-1933.6062326001,-1944.868764132,-1790.851700154 -gdb_11611,CC(C)C#CC1CN1,5.42907,0.82124,0.75626,1.8627,83.09,-0.2282,0.0407,0.269,1550.1738,0.164625,-327.879082,-327.869741,-327.868796,-327.915461,32.928,-1797.696568326,-1808.721901456,-1819.390809474,-1673.6593743321 -gdb_11612,CC(C)C#CC1CO1,5.40499,0.82046,0.76776,1.9504,79.02,-0.2456,0.0279,0.2735,1522.5817,0.151655,-347.757983,-347.748734,-347.747789,-347.79446,32.187,-1733.9767944301,-1744.1713056441,-1754.247217657,-1616.7386604511 -gdb_11613,CC(O)C#CC1CC1,5.54123,0.81581,0.75931,1.9015,79.36,-0.2376,0.0374,0.275,1528.5139,0.152241,-347.762947,-347.753756,-347.752812,-347.797985,32.717,-1737.091749106,-1747.322655842,-1757.399195364,-1618.950629676 -gdb_11614,CC(O)C#CC1CN1,5.68295,0.81807,0.76058,1.3503,75.84,-0.238,0.0221,0.26,1497.1377,0.141144,-363.801458,-363.792438,-363.791494,-363.83633,31.674,-1612.6535768611,-1622.102607383,-1631.5861509,-1500.785664904 -gdb_11615,CC(O)C#CC1CO1,5.89365,0.80623,0.74856,2.6974,71.84,-0.2568,0.0128,0.2696,1493.9424,0.128071,-383.679575,-383.670598,-383.669654,-383.714921,30.984,-1548.4418359091,-1557.029296574,-1565.919844086,-1443.608927351 -gdb_11616,CC(C)CCC1CC1,4.89351,0.82084,0.74516,0.0479,86.1,-0.2689,0.0868,0.3557,1623.7947,0.222456,-314.270592,-314.260672,-314.259728,-314.305894,36.585,-2191.2915484321,-2206.3969450801,-2220.031460632,-2033.4592297341 -gdb_11617,CC(C)CCC1CO1,5.05835,0.83612,0.75884,1.684,79.18,-0.2619,0.0848,0.3468,1555.373,0.198549,-350.193682,-350.184013,-350.183069,-350.228843,34.824,-2006.6965983931,-2020.1817668031,-2032.630290345,-1861.890739026 -gdb_11618,CC(C)CCN1CC1,5.01886,0.86081,0.77736,1.0773,83.15,-0.2294,0.0848,0.3142,1547.5889,0.210794,-330.304269,-330.294564,-330.293619,-330.33928,35.471,-2063.819997681,-2078.171128511,-2091.212020549,-1912.182447831 -gdb_11619,CC(C)COC1CC1,4.92466,0.92832,0.87588,0.8981,79.41,-0.2429,0.0882,0.3312,1429.2902,0.198296,-350.189808,-350.180181,-350.179237,-350.224782,35.076,-2004.2656285271,-2017.7771523151,-2030.225675857,-1859.342424977 -gdb_11620,CC(C)OCC1CC1,4.93372,0.89634,0.84735,0.8815,79.84,-0.2454,0.0874,0.3328,1469.5159,0.198447,-350.191914,-350.182247,-350.181303,-350.227117,35.033,-2005.587162481,-2019.0735859091,-2031.522109451,-1860.807658492 -gdb_11621,CC(C)OCC1CN1,5.02297,0.90751,0.85537,2.5345,76.41,-0.2432,0.0777,0.3209,1432.6234,0.1873,-366.23135,-366.221862,-366.220918,-366.266387,33.999,-1881.7294360611,-1894.439003347,-1906.294530884,-1743.223139545 -gdb_11622,CC(C)OCC1CO1,4.68577,1.11117,0.95827,1.4031,72.42,-0.2461,0.087,0.3331,1256.8213,0.174647,-386.112445,-386.103161,-386.102217,-386.147212,33.262,-1819.386416911,-1831.335443289,-1842.597974821,-1687.448257098 -gdb_11623,CC(O)CCC1CC1,5.24198,0.81883,0.74838,1.4368,78.97,-0.2571,0.0741,0.3311,1572.3766,0.19899,-350.197461,-350.187844,-350.186899,-350.232341,35.365,-2009.067954904,-2022.585753782,-2035.033649815,-1864.085765508 -gdb_11624,CC(O)CCC1CO1,5.13412,0.85203,0.81524,1.1848,71.94,-0.2623,0.0736,0.3359,1457.694,0.17505,-386.120834,-386.111458,-386.110513,-386.155681,33.607,-1824.6505899121,-1836.541885462,-1847.803789485,-1692.762630819 -gdb_11625,CC(O)CCN1CC1,5.38645,0.85931,0.78141,1.0826,76.05,-0.23,0.0734,0.3034,1496.5188,0.187311,-366.231374,-366.221962,-366.221018,-366.266049,34.249,-1881.7444962771,-1894.501754247,-1906.357281784,-1743.011041503 -gdb_11626,CC(O)COC1CC1,4.53067,1.0314,0.98639,2.0865,71.96,-0.2545,0.0829,0.3374,1278.8347,0.175385,-386.116125,-386.106986,-386.106042,-386.150549,33.446,-1821.6956500311,-1833.735665214,-1844.998196746,-1689.542254631 -gdb_11627,O=C1C2CC1(C2)C#C,3.48803,1.88908,1.50743,2.8543,70.06,-0.2401,0.0044,0.2446,847.6435,0.10664,-345.337604,-345.330779,-345.329835,-345.368506,26.304,-1470.870428347,-1479.031810401,-1486.736365903,-1376.8758552371 -gdb_11628,O=C1C2CC1(C2)C#N,3.49096,1.90349,1.51835,4.9793,64.45,-0.2688,-0.0156,0.2532,823.4271,0.096407,-361.442045,-361.435583,-361.434639,-361.472771,24.201,-1387.8039244721,-1395.3039120401,-1402.415471537,-1300.076283745 -gdb_11629,O=C1C2CC1(N2)C#C,3.5269,1.91113,1.51823,1.6034,67.14,-0.2477,-0.007,0.2407,827.8402,0.095038,-361.370266,-361.363512,-361.362568,-361.401149,25.643,-1342.7619559611,-1350.078710901,-1357.190270398,-1255.132834147 -gdb_11630,O=C1C2CC1(N2)C#N,3.5336,1.92258,1.52739,4.1623,61.62,-0.2772,-0.0286,0.2486,804.6718,0.084712,-377.472555,-377.466156,-377.465211,-377.503262,23.594,-1258.3450527181,-1264.9953931001,-1271.513329083,-1176.982863287 -gdb_11631,O=C1C2CC1(O2)C#C,3.56644,1.92326,1.52359,2.6252,63.32,-0.2558,-0.0233,0.2325,813.7189,0.081579,-381.241224,-381.234448,-381.233504,-381.272173,25.37,-1274.057878078,-1280.4722750761,-1286.990838568,-1193.207735991 -gdb_11632,O=C1C2CC1(O2)C#N,3.57925,1.93255,1.5322,4.5714,57.79,-0.2866,-0.0462,0.2404,791.0353,0.071175,-397.3414,-397.334973,-397.334029,-397.37217,23.364,-1188.3150483181,-1194.059265704,-1199.984833191,-1113.7299560871 -gdb_11633,O=CC12CC(C1)C2=O,3.42437,1.84473,1.52366,3.4776,64.15,-0.2506,-0.0408,0.2097,841.2932,0.10665,-382.511925,-382.505047,-382.504103,-382.543428,25.126,-1443.5825719731,-1451.710068541,-1459.414624043,-1349.7091081 -gdb_11634,O=CC12CC(N1)C2=O,3.40778,1.88162,1.54177,3.4774,60.91,-0.2589,-0.0512,0.2077,821.0462,0.094569,-398.538465,-398.531632,-398.530688,-398.569928,24.678,-1311.632489489,-1318.8990437091,-1326.010603206,-1224.1112992231 -gdb_11635,O=CC12CC(O1)C2=O,3.51877,1.8843,1.55021,4.0925,57.64,-0.2637,-0.0521,0.2116,805.6963,0.08143,-418.414028,-418.407209,-418.406265,-418.445472,24.277,-1245.818090551,-1252.2048771531,-1258.7234406451,-1165.0225417471 -gdb_11636,CC1C2CC1(C2)C#C,3.11016,1.88721,1.46401,0.6527,79.61,-0.2543,0.0459,0.3002,927.2864,0.153663,-310.590295,-310.582744,-310.5818,-310.621749,29.877,-1765.4269180011,-1776.687567006,-1786.764106528,-1645.2928299871 -gdb_11637,CC1C2CC1(C2)C#N,3.11115,1.90387,1.4752,4.2278,73.87,-0.3029,0.0255,0.3285,902.4121,0.143534,-326.697686,-326.690505,-326.689561,-326.728954,27.738,-1684.211565676,-1694.815212758,-1704.298756275,-1570.338134955 -gdb_11638,CC1C2CC1(N2)C#N,3.15381,1.90944,1.48247,4.4624,70.3,-0.2598,0.0079,0.2677,884.9351,0.13187,-342.72828,-342.721167,-342.720223,-342.759527,27.137,-1554.805404678,-1564.562542119,-1573.453089631,-1447.2961702351 -gdb_11639,CC1C2CC1(O2)C#C,3.2152,1.89327,1.47939,2.0872,72.07,-0.2391,0.015,0.2541,894.2004,0.128867,-346.500143,-346.492688,-346.491743,-346.531573,28.879,-1572.522493784,-1582.0656506561,-1590.955570659,-1465.488283654 -gdb_11640,CC1C2CC1(O2)C#N,3.22102,1.90881,1.49085,4.6195,66.44,-0.2632,-0.0074,0.2558,869.8555,0.118528,-362.603663,-362.596556,-362.595611,-362.634918,26.853,-1488.87805412,-1497.7504038711,-1506.047327869,-1388.1114038821 -gdb_11641,CC1N2CC1(C2)C#C,3.27864,1.84952,1.45541,1.2857,75.45,-0.2388,0.0364,0.2752,912.6345,0.142044,-326.614498,-326.607025,-326.60608,-326.645998,29.061,-1632.010346984,-1642.4307614381,-1651.913677446,-1518.282498351 -gdb_11642,CC1N2CC1(C2)C#N,3.27558,1.86521,1.46578,2.4155,69.91,-0.2576,0.0152,0.2728,887.9128,0.131761,-342.720576,-342.713444,-342.7125,-342.751908,27.04,-1549.971075342,-1559.716290112,-1568.606837624,-1442.515179164 -gdb_11643,CN1C2CC1(C2)C#C,3.26101,1.95533,1.53243,1.1219,76.47,-0.2174,0.0296,0.247,884.3169,0.141306,-326.613041,-326.605575,-326.604631,-326.644379,29.341,-1631.096066371,-1641.520873388,-1651.004416905,-1517.26656128 -gdb_11644,CN1C2CC1(C2)C#N,3.2573,1.97619,1.54558,4.1557,70.77,-0.2378,0.0081,0.2459,859.6773,0.131073,-342.718324,-342.711214,-342.71027,-342.749483,27.27,-1548.557925074,-1558.316945042,-1567.207492554,-1440.993469839 -gdb_11645,NC1C2CC1(N2)C#N,3.2599,1.88205,1.48591,3.6301,67.4,-0.2481,0.0067,0.2548,862.7458,0.120992,-358.775623,-358.76868,-358.767735,-358.80663,26.799,-1435.909391921,-1444.8840256391,-1453.180949637,-1334.626929285 -gdb_11646,NC1C2CC1(O2)C#N,3.33539,1.87646,1.49231,4.0282,63.67,-0.2527,-0.0083,0.2444,848.6126,0.107645,-378.650358,-378.64342,-378.642476,-378.681372,26.531,-1369.575415531,-1377.66463405,-1385.369189552,-1275.034909591 -gdb_11647,OC1C2CC1(C2)C#C,3.24938,1.87803,1.48315,1.4885,72.33,-0.2452,0.0405,0.2857,882.6074,0.130037,-346.517104,-346.509838,-346.508894,-346.548255,28.712,-1583.1656739331,-1592.8274300061,-1601.717977518,-1475.956388792 -gdb_11648,OC1C2CC1(C2)C#N,3.28306,1.92359,1.51176,5.2297,66.75,-0.2822,0.0262,0.3085,850.6859,0.119868,-362.624166,-362.617218,-362.616273,-362.655195,26.574,-1501.7438711471,-1510.715994829,-1519.012918827,-1400.835403875 -gdb_11649,OC1C2CC1(N2)C#C,3.35117,1.88346,1.49566,1.9467,69.07,-0.2407,0.0243,0.265,861.3281,0.118574,-362.551858,-362.544721,-362.543777,-362.58293,27.886,-1456.369950375,-1465.223474856,-1473.521026363,-1355.48846599 -gdb_11650,OC1C2CC1(N2)C#N,3.35812,1.89759,1.507,3.6252,63.57,-0.2646,0.0034,0.268,837.0143,0.108352,-378.656894,-378.650138,-378.649194,-378.687759,25.778,-1373.6768143551,-1381.8802395121,-1389.584795014,-1279.0428095741 -gdb_11651,OC1C2CC1(O2)C#C,3.42416,1.87795,1.50177,1.886,65.18,-0.2419,0.0103,0.2523,847.1139,0.105408,-382.427686,-382.420565,-382.41962,-382.458757,27.545,-1390.7218413221,-1398.696853203,-1406.400781196,-1296.5772935611 -gdb_11652,OC1C2CC1(O2)C#N,3.43495,1.89121,1.5134,3.6466,59.73,-0.267,-0.0116,0.2555,822.9471,0.095035,-398.531001,-398.524226,-398.523282,-398.561905,25.522,-1306.9487623131,-1314.251712055,-1321.363271552,-1219.0767945161 -gdb_11653,CC1C2CC1(C2)C=O,3.0129,1.87042,1.48931,2.7969,73.44,-0.2439,-0.0271,0.2168,918.6764,0.153652,-347.764857,-347.757248,-347.756304,-347.796999,28.69,-1738.2902912961,-1749.5139172701,-1759.590456792,-1618.3319058021 -gdb_11654,CC1C2CC1(O2)C=O,2.95902,2.00386,1.51627,2.3464,65.81,-0.2499,-0.041,0.2089,874.0185,0.12848,-383.676038,-383.668373,-383.667429,-383.708591,27.936,-1546.2223365761,-1555.633089049,-1564.5236365611,-1439.6367953811 -gdb_11655,CC1N2CC1(C2)C=O,3.16393,1.83792,1.48377,1.785,69.45,-0.2261,-0.0372,0.1888,902.8548,0.141859,-363.787487,-363.779913,-363.778969,-363.819751,28.023,-1603.886648622,-1614.2430571581,-1623.726600675,-1490.382193193 -gdb_11656,CN1C2CC1(C2)C=O,3.21724,1.88906,1.53546,2.1956,70.14,-0.2287,-0.0376,0.1911,883.6595,0.14123,-363.787919,-363.780369,-363.779425,-363.819933,28.241,-1604.15773251,-1614.5292012621,-1624.012744779,-1490.496399831 -gdb_11657,OC1C2CC1(C2)C=O,3.11537,1.88831,1.51969,2.6413,66.33,-0.2454,-0.0303,0.2151,869.2381,0.130057,-383.692429,-383.685146,-383.684202,-383.724158,27.479,-1556.5078365951,-1566.1582975061,-1575.048845018,-1449.4052279841 -gdb_11658,OC1C2CC1(N2)C=O,3.08021,2.10097,1.562,1.0316,62.29,-0.2528,-0.046,0.2067,825.0359,0.118591,-399.727552,-399.720357,-399.719413,-399.759291,26.66,-1429.9436638581,-1438.760165308,-1447.057716815,-1329.224704304 -gdb_11659,OC1C2CC1(O2)C=O,3.10819,2.04679,1.5446,1.0771,58.84,-0.2535,-0.0458,0.2076,821.6288,0.104959,-419.603376,-419.595997,-419.595052,-419.63607,26.58,-1364.2930447691,-1372.105531819,-1379.809459812,-1270.9109204431 -gdb_11660,CCC12CC(C1)C2=O,3.06681,1.89294,1.51585,2.8723,72.1,-0.2353,0.0152,0.2505,917.924,0.153922,-347.781735,-347.774084,-347.773139,-347.81385,28.918,-1748.8813881981,-1760.0786587941,-1770.154570807,-1628.9060599611 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-gdb_11673,CCC12CC(O1)C2O,3.42178,1.74478,1.45708,1.689,67.9,-0.2483,0.0816,0.3299,932.2552,0.153063,-384.880709,-384.872995,-384.872051,-384.912714,29.722,-1674.3126112011,-1685.4697212211,-1695.546260743,-1554.0122333021 -gdb_11674,CCC12CN(C1)C2C,3.35944,1.61761,1.35777,1.9426,78.71,-0.2204,0.0811,0.3015,1029.5731,0.189061,-329.057308,-329.049001,-329.048057,-329.089922,31.807,-1909.192367446,-1922.64365037,-1934.499177907,-1769.4216402951 -gdb_11675,COC12CC(C1)C2C,3.23398,1.78345,1.4559,0.9276,75.68,-0.2467,0.098,0.3447,967.995,0.176907,-348.950679,-348.942566,-348.941622,-348.983059,30.961,-1854.55264878,-1867.237115706,-1878.499647238,-1721.372648656 -gdb_11676,COC12CC(C1)C2O,3.36349,1.8112,1.49015,1.6772,68.4,-0.2475,0.0812,0.3287,914.0991,0.153391,-384.877068,-384.869255,-384.868311,-384.909123,29.713,-1672.0278509321,-1683.122837561,-1693.199377083,-1551.7588484831 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-gdb_11681,N=C1OC2(CC12)C#C,5.08718,1.55446,1.35691,2.5434,68.31,-0.2566,-0.0059,0.2507,885.7712,0.094402,-361.395436,-361.38861,-361.387666,-361.426337,26.212,-1358.556357491,-1365.827931783,-1372.93949128,-1270.938530839 -gdb_11682,N=C1OC2(CC12)C#N,5.12091,1.56278,1.36566,2.8013,62.48,-0.2885,-0.0288,0.2597,860.4213,0.084038,-377.496993,-377.490526,-377.489582,-377.52772,24.139,-1273.68011766,-1280.28778743,-1286.806350922,-1192.330478409 -gdb_11683,O=C1CC2(CC12)C#C,5.02506,1.44425,1.30989,2.7576,70.7,-0.2478,-0.0228,0.225,923.5125,0.10581,-345.362115,-345.355032,-345.354088,-345.393339,27.187,-1486.2513014461,-1494.2507861781,-1501.95534168,-1392.458786234 -gdb_11684,O=C1CC2(CC12)C#N,5.10294,1.44839,1.31375,2.5795,64.68,-0.2684,-0.0426,0.2258,898.4037,0.095664,-361.466989,-361.460302,-361.459358,-361.497997,24.972,-1403.4565089681,-1410.8153070111,-1417.926866508,-1315.905825779 -gdb_11685,O=C1CC2(CN12)C#C,5.4561,1.4777,1.34592,3.6411,66.34,-0.2554,-0.0245,0.2309,889.1917,0.094121,-361.406196,-361.399253,-361.398309,-361.437264,26.289,-1365.3083543311,-1372.5065100701,-1379.618069567,-1277.7953216821 -gdb_11686,O=C1CC2(CN12)C#N,5.51033,1.48606,1.35123,3.3901,60.55,-0.2782,-0.0452,0.2329,864.0529,0.083823,-377.508584,-377.502019,-377.501075,-377.539439,24.174,-1280.953574479,-1287.499748367,-1294.018311859,-1199.6842563801 -gdb_11687,O=C1CC2(NC12)C#C,5.42944,1.4295,1.30731,3.2878,67.26,-0.2403,-0.0312,0.2092,907.9661,0.094124,-361.394994,-361.388008,-361.387064,-361.426164,26.511,-1358.278998513,-1365.450171365,-1372.561730862,-1270.829971782 -gdb_11688,O=C1CC2(NC12)C#N,5.48257,1.43633,1.31344,1.1247,61.43,-0.2667,-0.0512,0.2155,882.4458,0.083829,-377.497729,-377.491119,-377.490175,-377.528695,24.383,-1274.141964284,-1280.659900267,-1287.178463759,-1192.942299684 -gdb_11689,O=C1CC2(OC12)C#C,5.78731,1.42064,1.3024,2.6988,63.12,-0.2511,-0.0418,0.2093,895.6748,0.081275,-381.273553,-381.266673,-381.265729,-381.304678,25.724,-1294.344616539,-1300.6937526011,-1307.212316093,-1213.604916036 -gdb_11690,O=C1CC2(OC12)C#N,5.83418,1.42748,1.30855,1.2766,57.42,-0.2758,-0.0629,0.2129,870.4537,0.070916,-397.374415,-397.367893,-397.366948,-397.40534,23.678,-1209.0322579531,-1214.716861984,-1220.641801962,-1134.5444296171 -gdb_11691,O=C1NC2(CC12)C#C,5.49985,1.47309,1.31231,3.4182,66.5,-0.2462,-0.0087,0.2374,898.3426,0.094787,-361.418361,-361.411512,-361.410568,-361.449237,26.338,-1372.942001316,-1380.199142901,-1387.310702398,-1285.308486939 -gdb_11692,O=C1OC2(CC12)C#C,5.12123,1.56002,1.36261,4.1488,62.63,-0.2651,-0.0181,0.247,864.8396,0.082404,-381.298242,-381.291586,-381.290642,-381.329066,25.141,-1309.8371862401,-1316.326884318,-1322.84544781,-1228.908605528 -gdb_11693,O=C1OC2(CC12)C#N,5.16358,1.56731,1.371,3.804,57,-0.3031,-0.0415,0.2616,839.9038,0.072025,-397.398704,-397.392401,-397.391457,-397.42935,23.093,-1224.2738240541,-1230.095852556,-1236.021420043,-1149.610920707 -gdb_11694,N=C1OC2(CC12)C=O,4.26142,1.69527,1.37461,3.3457,62.28,-0.2669,-0.0482,0.2187,864.9625,0.094604,-398.573437,-398.566688,-398.565743,-398.604602,24.912,-1333.577734237,-1340.896999213,-1348.007931201,-1245.869546289 -gdb_11695,O=CC12CC(=O)C1N2,4.48595,1.54447,1.32084,1.8882,60.67,-0.2586,-0.0593,0.1993,886.3872,0.094662,-398.579243,-398.572387,-398.571442,-398.610628,24.986,-1337.2210514911,-1344.4731730041,-1351.584104992,-1249.6509155231 -gdb_11696,O=CC12CC(=O)C1O2,5.97368,1.39637,1.29397,2.1449,57.3,-0.2646,-0.0699,0.1946,890.5882,0.081327,-418.448668,-418.441776,-418.440832,-418.480202,24.524,-1267.5550023111,-1273.895980756,-1280.414544248,-1186.815929317 -gdb_11697,O=CC12CC1C(=O)C2,4.24969,1.55862,1.31823,3.2371,64.51,-0.2576,-0.0494,0.2082,903.7291,0.106066,-382.542272,-382.535288,-382.534344,-382.573721,25.824,-1462.6255875961,-1470.6865682101,-1478.391123712,-1368.718238237 -gdb_11698,O=CC12CC1C(=O)N2,4.05171,1.70549,1.37221,3.4319,60.91,-0.2577,-0.0478,0.2099,861.0392,0.094411,-398.596024,-398.588956,-398.588012,-398.627588,25.663,-1347.7512800201,-1354.8703696251,-1361.981929122,-1260.293468163 -gdb_11699,O=CC12CC1C(=O)O2,4.29008,1.70115,1.38042,5.0097,56.85,-0.277,-0.0563,0.2207,844.6212,0.08256,-418.4754,-418.468805,-418.467861,-418.506505,23.878,-1284.3295728991,-1290.856921517,-1297.3754850091,-1203.321298544 -gdb_11700,O=CC12CN1C(=O)C2,4.68232,1.57105,1.34686,3.1151,60,-0.2656,-0.0569,0.2087,873.069,0.094281,-398.585525,-398.578631,-398.577687,-398.616904,25.055,-1341.163063029,-1348.3913392,-1355.502898697,-1253.589162007 -gdb_11701,CC1CC2(CC12)C#C,5.54362,1.3307,1.21523,0.9197,80.16,-0.2289,0.0419,0.2708,1038.7278,0.152894,-310.6141,-310.606166,-310.605222,-310.645884,30.902,-1780.364769746,-1791.385082804,-1801.461622326,-1660.4377597021 -gdb_11702,CC1CC2(CC12)C#N,5.53724,1.3405,1.22291,4.4868,74.14,-0.268,0.021,0.289,1010.4648,0.142928,-326.722119,-326.714598,-326.713654,-326.753705,28.586,-1699.5434930731,-1709.9337870951,-1719.417330612,-1585.8696102141 -gdb_11703,CC1CC2(CN12)C#C,5.73541,1.37796,1.25686,1.7027,76.4,-0.2309,0.0226,0.2536,998.5569,0.141179,-326.650494,-326.642721,-326.641776,-326.682121,30.031,-1654.598160948,-1664.8303227021,-1674.31323871,-1540.9500059581 -gdb_11704,CC1CC2(CN12)C#N,5.72329,1.38871,1.26461,4.8118,70.44,-0.2582,0.0008,0.259,971.1716,0.131028,-342.756108,-342.74872,-342.747775,-342.787545,27.842,-1572.26772513,-1581.8522975961,-1590.742217599,-1464.8777173971 -gdb_11705,CC1CC2(NC12)C#C,5.90105,1.34119,1.22882,1.3078,77.1,-0.222,0.0323,0.2543,1014.1136,0.141521,-326.65347,-326.645694,-326.64475,-326.685133,30.058,-1656.4656277321,-1666.695906959,-1676.179450476,-1542.8400630661 -gdb_11706,CC1CC2(NC12)C#N,5.88461,1.35106,1.23682,3.5878,71.21,-0.252,0.0105,0.2625,986.2946,0.131365,-342.759158,-342.751769,-342.750825,-342.790641,27.85,-1574.18162758,-1583.7655725371,-1592.656120049,-1466.820485261 -gdb_11707,CC1CC2(OC12)C#C,6.13203,1.34786,1.23796,1.867,72.88,-0.2431,0.0202,0.2633,996.2939,0.128606,-346.535276,-346.527606,-346.526662,-346.566893,29.298,-1594.568767481,-1603.977009918,-1612.86755743,-1487.651901534 -gdb_11708,CC1CC2(OC12)C#N,6.12113,1.35656,1.24519,4.4088,67.1,-0.2777,-0.0031,0.2746,969.2704,0.118354,-362.639214,-362.631905,-362.630961,-362.670661,27.19,-1511.186626579,-1519.9322195121,-1528.229771019,-1410.540458069 -gdb_11709,CC1NC2(CC12)C#N,5.48902,1.39219,1.2579,4.0089,70.99,-0.2362,0.0081,0.2443,975.81,0.131223,-342.755136,-342.747727,-342.746783,-342.786636,28.062,-1571.657786382,-1581.229181159,-1590.119728671,-1464.307311716 -gdb_11710,CC1OC2(CC12)C#C,5.55057,1.4222,1.28112,1.877,73.14,-0.2292,0.0198,0.249,973.2417,0.128606,-346.530934,-346.523296,-346.522351,-346.562475,29.371,-1591.844123403,-1601.272446128,-1610.162366131,-1484.879566772 -gdb_11711,CC1OC2(CC12)C#N,5.55333,1.43202,1.28968,4.8405,67.22,-0.2595,-0.0032,0.2563,946.2386,0.118405,-362.635534,-362.628269,-362.627325,-362.666901,27.217,-1508.8773934591,-1517.650596788,-1525.948148295,-1408.181024229 -gdb_11712,CN1CC2(CC12)C#N,5.75875,1.3831,1.25536,4.4932,71.41,-0.2316,0.0164,0.248,973.0062,0.130945,-342.751214,-342.7438,-342.742856,-342.78271,27.73,-1569.196696084,-1578.7649533161,-1587.655500828,-1461.843711382 -gdb_11713,OC1CC2(CC12)C#C,5.72482,1.35132,1.23318,1.3321,72.71,-0.2334,0.0376,0.271,980.5819,0.129444,-346.539287,-346.531642,-346.530698,-346.570878,29.569,-1597.08570608,-1606.509636242,-1615.400183754,-1490.1525248991 -gdb_11714,OC1CC2(CC12)C#N,5.72098,1.36258,1.24194,4.2367,66.88,-0.2715,0.017,0.2885,952.0751,0.119387,-362.646903,-362.639657,-362.638713,-362.678305,27.303,-1516.0115432801,-1524.7966692801,-1533.094220787,-1415.3371368651 -gdb_11715,OC1CC2(NC12)C#C,6.10238,1.36521,1.2511,2.0964,69.11,-0.2339,0.0244,0.2583,952.8523,0.118467,-362.580935,-362.573651,-362.572707,-362.612217,28.309,-1474.6160295681,-1483.377310226,-1491.674861733,-1373.8663220731 -gdb_11716,OC1CC2(NC12)C#N,6.08,1.37355,1.25757,2.0725,63.49,-0.2634,0.0022,0.2656,926.4887,0.108207,-378.685611,-378.67869,-378.677745,-378.716731,26.177,-1391.696990308,-1399.7968764801,-1407.500804473,-1297.223000322 -gdb_11717,OC1CC2(OC12)C#C,6.32476,1.36842,1.25756,1.6968,65.07,-0.2502,0.0115,0.2617,937.7642,0.105386,-382.460625,-382.453386,-382.452442,-382.491939,27.687,-1411.391360273,-1419.292326092,-1426.996881594,-1317.3992971991 -gdb_11718,OC1CC2(OC12)C#N,6.31097,1.3753,1.26325,2.6975,59.55,-0.2783,-0.0121,0.2661,912.1625,0.095055,-398.563479,-398.556587,-398.555643,-398.594634,25.631,-1327.328999615,-1334.558530804,-1341.670090301,-1239.614536577 -gdb_11719,CC1CC2(CC12)C=O,4.73724,1.39837,1.22077,3.2302,74.36,-0.2429,-0.0163,0.2266,1022.4836,0.153254,-347.796154,-347.78835,-347.787405,-347.828157,29.452,-1757.9294404691,-1769.030702188,-1779.106614201,-1637.883831224 -gdb_11720,CC1CC2(CN12)C=O,5.00552,1.43183,1.2561,3.0019,70.25,-0.2443,-0.0306,0.2137,985.9275,0.14144,-363.83162,-363.823919,-363.822975,-363.863536,28.729,-1631.580503319,-1641.857218212,-1651.340761729,-1517.8576747581 -gdb_11721,CC1CC2(NC12)C=O,5.05817,1.39471,1.22894,2.8554,71.82,-0.2451,-0.0276,0.2175,1001.9934,0.14171,-363.834354,-363.8267,-363.825756,-363.866234,28.663,-1633.296112925,-1643.6023207411,-1653.085864258,-1519.5506940401 -gdb_11722,CC1CC2(OC12)C=O,5.26925,1.39532,1.2353,2.7448,67.13,-0.2589,-0.0383,0.2205,985.6476,0.128766,-383.716191,-383.708563,-383.707619,-383.748134,28.068,-1571.418705453,-1580.8526757591,-1589.743223271,-1464.450383768 -gdb_11723,CC1OC2(CC12)C=O,4.70132,1.50694,1.28982,4.3453,67.51,-0.2453,-0.0262,0.2191,957.4259,0.128857,-383.710627,-383.703085,-383.702141,-383.742419,28.032,-1567.927245377,-1577.415181457,-1586.305728969,-1460.864169833 -gdb_11724,CN1CC2(CC12)C=O,4.88476,1.44757,1.25384,3.3943,71.32,-0.2222,-0.0215,0.2007,984.6133,0.141321,-363.825038,-363.817335,-363.816391,-363.856959,28.594,-1627.450239081,-1637.7256989561,-1647.209242473,-1513.730548065 -gdb_11725,OC1CC2(CC12)C=O,4.9116,1.41643,1.23774,2.3161,66.93,-0.2463,-0.0203,0.226,964.5639,0.129755,-383.721063,-383.713526,-383.712582,-383.752898,28.16,-1574.4759293011,-1583.967002926,-1592.857550438,-1467.439836644 -gdb_11726,OC1CC2(NC12)C=O,5.24668,1.4101,1.24568,2.4485,63.87,-0.2565,-0.036,0.2204,943.8627,0.118562,-399.760767,-399.753557,-399.752612,-399.792309,27.037,-1450.786375293,-1459.593464108,-1467.890388106,-1349.943796466 -gdb_11727,OC1CC2(OC12)C=O,5.43912,1.40929,1.25022,1.4539,59.43,-0.2659,-0.0463,0.2196,929.5096,0.105553,-419.640695,-419.633488,-419.632544,-419.672324,26.501,-1387.7110531401,-1395.6314717381,-1403.33602724,-1293.6606317291 -gdb_11728,CCC12CC(=O)C1N2,5.10808,1.32999,1.21089,2.6728,69.69,-0.2406,-0.0193,0.2213,1026.024,0.141954,-363.845588,-363.837877,-363.836933,-363.877824,28.78,-1640.3455490311,-1650.6159888341,-1660.099532351,-1526.82352335 -gdb_11729,CCC12CC(=O)C1O2,5.38504,1.3295,1.21541,3.3004,65.7,-0.2427,-0.0262,0.2164,1010.2301,0.128671,-383.722332,-383.71461,-383.713665,-383.754662,28.409,-1575.2722382221,-1584.6472226821,-1593.537142685,-1468.5467625201 -gdb_11730,CCC12CC1C(=N)O2,4.5684,1.47234,1.2803,3.08,70.7,-0.2567,0.0226,0.2793,993.1362,0.141857,-363.843812,-363.836166,-363.835222,-363.875835,28.866,-1639.2310930471,-1649.5423209351,-1659.025864452,-1525.5754079491 -gdb_11731,CCC12CC1C(=O)C2,4.78071,1.331,1.20187,3.5535,73.17,-0.2376,-0.0049,0.2327,1048.0338,0.153201,-347.80507,-347.797202,-347.796257,-347.83739,29.715,-1763.5243107131,-1774.5854118561,-1784.661323869,-1643.6776218211 -gdb_11732,CCC12CC1C(=O)N2,4.84665,1.38783,1.23324,3.9992,69.22,-0.2432,0.0116,0.2547,1012.0538,0.142245,-363.864589,-363.856934,-363.85599,-363.896627,28.899,-1652.2688475401,-1662.5744278471,-1672.057971364,-1538.6225750771 -gdb_11733,CCC12CC1C(=O)O2,4.58692,1.47635,1.28561,4.4198,65.3,-0.2722,0.0044,0.2766,971.606,0.129858,-383.747628,-383.740146,-383.739202,-383.77957,27.823,-1591.1457058861,-1600.6712925061,-1609.561840018,-1484.1767566921 -gdb_11734,CCC12CN1C(=O)C2,5.13276,1.35735,1.23198,4.2073,68.8,-0.2453,-0.0079,0.2374,1014.3291,0.141561,-363.852759,-363.84501,-363.844066,-363.884985,28.88,-1644.84541607,-1655.092010531,-1664.575554048,-1531.317115299 -gdb_11735,COC12CC1C(=O)C2,5.17818,1.3977,1.26052,3.7066,66.25,-0.2421,-0.0107,0.2314,974.572,0.129074,-383.71542,-383.707777,-383.706833,-383.747593,28.21,-1570.9348960141,-1580.359453685,-1589.250001197,-1464.110901399 -gdb_11736,OCC12CC(=O)C1N2,5.35519,1.32305,1.21052,1.6723,62.33,-0.247,-0.0259,0.2211,976.1805,0.118769,-399.765735,-399.758328,-399.757384,-399.797847,27.299,-1453.9038400051,-1462.587309547,-1470.884861054,-1353.418941308 -gdb_11737,OCC12CC(=O)C1O2,5.57193,1.33027,1.21697,2.1537,58.48,-0.2501,-0.0327,0.2174,959.4934,0.105457,-419.641701,-419.634307,-419.633363,-419.673792,26.927,-1388.3423271941,-1396.145401609,-1403.849957111,-1294.581814941 -gdb_11738,OCC12CC1C(=N)O2,4.6762,1.47702,1.28186,1.3817,63.4,-0.2642,0.0147,0.2789,943.357,0.118579,-399.762927,-399.755578,-399.754634,-399.79482,27.417,-1452.1417947331,-1460.861659797,-1469.159211304,-1351.5194715651 -gdb_11739,OCC12CC1C(=O)C2,4.88928,1.33327,1.20318,3.1957,65.9,-0.2439,-0.012,0.2319,996.8107,0.129942,-383.725009,-383.717436,-383.716492,-383.757101,28.312,-1576.9520798151,-1586.420563116,-1595.311110628,-1470.077256971 -gdb_11740,OCC12CC1C(=O)N2,5.40442,1.36045,1.2551,4.2378,61.78,-0.247,0.0072,0.2543,954.6412,0.118911,-399.783038,-399.775663,-399.774719,-399.814789,27.57,-1464.7616282321,-1473.465178062,-1481.762729569,-1364.0501987861 -gdb_11741,OCC12CC1C(=O)O2,4.68771,1.48333,1.28832,2.9506,58.13,-0.2826,-0.0037,0.2789,921.346,0.1066,-419.666677,-419.659506,-419.658562,-419.69845,26.355,-1404.0149919781,-1411.9580009001,-1419.6625564021,-1310.0549318631 -gdb_11742,OCC12CN1C(=O)C2,5.21663,1.36358,1.23481,3.5881,61.63,-0.2521,-0.0145,0.2375,962.4948,0.118244,-399.771436,-399.763968,-399.763024,-399.803484,27.504,-1457.481268814,-1466.126460307,-1474.424011814,-1356.9562095411 -gdb_11743,CC1CC2(CO)CC12,4.88699,1.25543,1.1667,1.5295,75.61,-0.2494,0.0727,0.322,1106.5298,0.176694,-348.973512,-348.965018,-348.964073,-349.006301,32.091,-1868.8805617771,-1881.3259477741,-1892.587851797,-1735.9572128341 -gdb_11744,CC1CC2(CO)CN12,4.84207,1.39823,1.28215,2.5829,71.19,-0.2354,0.0786,0.314,1017.0303,0.165894,-365.018093,-365.010134,-365.00919,-365.050073,30.616,-1748.2513691621,-1760.1432922211,-1770.812827748,-1621.1977394051 -gdb_11745,CC1CC2(CO)NC12,5.09381,1.27055,1.19259,2.9338,72.46,-0.2235,0.0641,0.2876,1077.3216,0.165223,-365.013466,-365.00511,-365.004166,-365.046159,31.331,-1745.347885019,-1756.9906870051,-1767.660222532,-1618.741669179 -gdb_11746,CC1CC2(CO)OC12,5.14304,1.28854,1.22095,1.8475,67.89,-0.2556,0.0716,0.3272,1049.3327,0.152766,-384.902177,-384.894005,-384.893061,-384.93482,30.446,-1687.7839744131,-1698.6536853111,-1708.730224833,-1567.8839472561 -gdb_11747,CC1OC2(CO)CC12,5.37865,1.32214,1.20471,1.1935,67.9,-0.2327,0.0689,0.3016,1040.0838,0.152686,-384.89553,-384.887365,-384.886421,-384.928026,30.624,-1683.6129220901,-1694.487025551,-1704.563565073,-1563.62065111 -gdb_11748,CCC12CC(C)C1O2,4.95825,1.28912,1.21825,1.7526,75.2,-0.2432,0.0854,0.3285,1101.1008,0.175858,-348.981782,-348.973272,-348.972328,-349.014632,31.988,-1874.0700612071,-1886.5054070601,-1897.767938592,-1741.1849903131 -gdb_11749,CCC12CC(O)C1N2,4.9905,1.28948,1.20691,2.6167,71.61,-0.2448,0.0696,0.3144,1068.7951,0.165474,-365.024652,-365.016383,-365.015439,-365.057311,31.138,-1752.3672006931,-1764.0645959621,-1774.734131489,-1625.7396495471 -gdb_11750,CCC12CC(O)C1O2,5.06849,1.30858,1.23924,2.2244,67.61,-0.2466,0.0781,0.3248,1040.0893,0.152753,-384.908001,-384.899948,-384.899004,-384.940495,30.336,-1691.4385868291,-1702.3829712981,-1712.45951082,-1571.4450608311 -gdb_11751,CCC12CC1C(C)C2,4.6994,1.25383,1.16307,0.3028,82.42,-0.2415,0.089,0.3305,1159.1663,0.200154,-313.054111,-313.045418,-313.044474,-313.086987,33.384,-2055.790392517,-2069.88863722,-2082.337160762,-1909.8066987571 -gdb_11752,CCC12CC1C(C)O2,4.51083,1.37837,1.2488,1.4387,75.46,-0.227,0.0851,0.3121,1075.6911,0.175939,-348.977072,-348.96862,-348.967676,-349.009766,32.007,-1871.1144938171,-1883.5862351921,-1894.848766724,-1738.1315315191 -gdb_11753,CCC12CC1C(O)C2,4.83846,1.26934,1.17757,1.4485,75.26,-0.2444,0.0776,0.322,1099.9881,0.176687,-348.979809,-348.971389,-348.970445,-349.012498,32.09,-1872.83198595,-1885.3238076131,-1896.586339145,-1739.8458861071 -gdb_11754,COC12CC1C(C)C2,4.98002,1.32528,1.22713,0.8562,75.46,-0.2392,0.0932,0.3324,1077.5622,0.176172,-348.967048,-348.958608,-348.957663,-348.999702,31.842,-1864.824343601,-1877.303615084,-1888.565519107,-1731.816280943 -gdb_11755,COC12CC1C(O)C2,5.12054,1.34592,1.2456,1.5926,68.32,-0.2389,0.0753,0.3142,1018.1785,0.152683,-384.89226,-384.884094,-384.88315,-384.924739,30.544,-1681.5609676601,-1692.4344436121,-1702.510983134,-1561.558029027 -gdb_11756,COC12CC1N(C)C2,5.22181,1.36113,1.25422,1.6905,72.55,-0.2042,0.091,0.2952,1041.1077,0.164193,-364.996434,-364.988085,-364.987141,-365.029044,31.006,-1734.6601517311,-1746.30734628,-1756.976881807,-1608.001852644 -gdb_11757,OCC12CC(O)C1N2,5.19462,1.28618,1.2116,2.2965,64.23,-0.249,0.0642,0.3132,1016.0528,0.14242,-400.945989,-400.938067,-400.937123,-400.978473,29.574,-1566.6722273771,-1576.8096352721,-1586.293178789,-1453.0498002561 -gdb_11758,OCC12CC(O)C1O2,5.24926,1.3079,1.23948,1.3048,60.41,-0.2552,0.0643,0.3196,989.4902,0.129592,-420.827877,-420.820145,-420.819201,-420.860177,28.844,-1504.8268228641,-1514.194904725,-1523.085452237,-1397.8264982201 -gdb_11759,OCC12CC1C(O)C2,4.9857,1.26858,1.17764,0.8864,68,-0.2486,0.0713,0.3199,1047.698,0.153519,-384.901043,-384.892926,-384.891982,-384.933496,30.662,-1687.0723792071,-1697.9766031,-1708.053142622,-1567.0531253401 -gdb_11760,C#CC12CC(C1)C=C2,4.75059,1.73533,1.5765,0.7203,75.7,-0.2307,0.0087,0.2394,844.8418,0.131162,-309.400561,-309.39403,-309.393086,-309.430815,26.983,-1646.709745309,-1656.833348006,-1665.723895518,-1539.193608267 -gdb_11761,C#CC12CC(O1)C=C2,4.94515,1.79972,1.62679,1.8664,67.85,-0.2416,-0.0072,0.2344,800.0709,0.106641,-345.313932,-345.307571,-345.306627,-345.344099,25.708,-1456.0160352991,-1464.4685815291,-1472.173137031,-1361.5602430741 -gdb_11762,N#CC12CC(C1)C=C2,4.7373,1.75506,1.59206,4.2865,69.98,-0.2507,-0.0094,0.2413,818.4116,0.121032,-325.508288,-325.502133,-325.501189,-325.538357,24.81,-1565.705236008,-1575.175601836,-1583.473153343,-1464.450383768 -gdb_11763,N#CC12CC(N1)C=C2,4.84405,1.79118,1.62091,4.2835,66.32,-0.2536,-0.0165,0.2371,793.9377,0.10931,-341.53746,-341.531396,-341.530452,-341.567478,24.16,-1435.406757212,-1444.045046106,-1451.749601608,-1340.49727598 -gdb_11764,N#CC12CC(O1)C=C2,4.93778,1.81947,1.64237,4.6716,62.28,-0.2632,-0.0272,0.236,774.7228,0.096316,-361.417912,-361.411901,-361.410957,-361.447904,23.658,-1372.660249775,-1380.443243902,-1387.554803399,-1284.472017442 -gdb_11765,C#CC12CC(C1)CC2,4.49714,1.66037,1.51417,0.7728,78.15,-0.2521,0.049,0.3011,896.4829,0.15565,-310.632209,-310.625375,-310.62443,-310.662794,28.134,-1791.728330227,-1803.4389031851,-1813.514815198,-1671.0489368921 -gdb_11766,C#CC12CC(C1)CO2,4.65198,1.73576,1.58229,1.8939,71.12,-0.2386,0.0344,0.273,844.6848,0.131161,-346.545252,-346.538666,-346.537722,-346.575649,26.719,-1600.8287972651,-1610.917259458,-1619.80780697,-1493.1463703381 -gdb_11767,C#CC12CC(C1)OC2,4.69763,1.68134,1.54238,1.2238,70.81,-0.2442,0.0394,0.2836,852.4408,0.131371,-346.547281,-346.540668,-346.539724,-346.577738,26.734,-1602.102013026,-1612.173532476,-1621.064079988,-1494.4572366391 -gdb_11768,C#CC12CC(CC1)O2,4.68905,1.7187,1.56475,1.7753,70.68,-0.2483,0.0215,0.2698,850.505,0.131156,-346.550211,-346.543529,-346.542585,-346.580726,26.892,-1603.940614396,-1613.968835725,-1622.859383237,-1496.3322335311 -gdb_11769,N#CC12CC(C1)CC2,4.4855,1.67761,1.52803,4.33,72.45,-0.3017,0.0288,0.3305,869.8037,0.145558,-326.74046,-326.734002,-326.733057,-326.770857,25.961,-1711.052635642,-1722.109971731,-1731.592887739,-1596.632644582 -gdb_11770,N#CC12CC(C1)CN2,4.57245,1.72117,1.5662,4.5987,68.97,-0.2431,0.0226,0.2657,841.1648,0.133952,-342.773134,-342.766789,-342.765845,-342.80343,25.379,-1582.951693364,-1593.1907577171,-1602.081305229,-1474.845697862 -gdb_11771,N#CC12CC(C1)CO2,4.64468,1.75381,1.59732,5.0171,65.55,-0.2639,0.0133,0.2772,818.7848,0.120903,-362.650529,-362.644294,-362.64335,-362.680751,24.666,-1518.286890914,-1527.706428513,-1536.00398002,-1416.872023879 -gdb_11772,N#CC12CC(C1)OC2,4.68728,1.69811,1.55631,3.0254,65.34,-0.2629,0.018,0.2809,826.2663,0.121199,-362.653781,-362.647538,-362.646593,-362.684053,24.597,-1520.327550182,-1529.742067709,-1538.038991707,-1418.944058597 -gdb_11773,N#CC12CC(CC1)N2,4.58995,1.70811,1.55437,4.6976,68.77,-0.2631,0.014,0.2772,845.5057,0.133989,-342.777164,-342.770806,-342.769862,-342.807503,25.298,-1585.480554634,-1595.71146137,-1604.602008882,-1477.401542019 -gdb_11774,N#CC12CC(CC1)O2,4.68228,1.73591,1.57837,4.665,65.09,-0.2727,-0.0008,0.2718,824.9496,0.120858,-362.654801,-362.648468,-362.647524,-362.685142,24.849,-1520.967609362,-1530.325651079,-1538.623202586,-1419.627415898 -gdb_11775,N#CC12CN(C1)CC2,4.69959,1.68634,1.53635,3.111,68.81,-0.2512,0.0182,0.2695,847.2237,0.134035,-342.76587,-342.759567,-342.758623,-342.796172,25.04,-1578.393467988,-1588.658887719,-1597.549435231,-1470.29123754 -gdb_11776,O=CC12CC(C1)C=C2,4.52403,1.74639,1.59902,2.7034,69.56,-0.2392,-0.0253,0.2139,832.4872,0.131186,-346.576151,-346.56958,-346.568636,-346.606993,25.757,-1620.218197856,-1630.316072684,-1639.206620196,-1512.815012434 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-gdb_11785,COC12CC(C1)C=C2,4.18513,1.79341,1.64803,1.0292,71.92,-0.2273,0.0133,0.2406,862.4095,0.154402,-347.758814,-347.75176,-347.750816,-347.789857,28.048,-1734.498254409,-1746.070147878,-1756.1466874,-1613.850236524 -gdb_11786,OCC12CC(C1)C=C2,4.12722,1.71342,1.56614,1.4277,72.09,-0.2203,0.0204,0.2407,881.2434,0.154842,-347.762492,-347.75537,-347.754426,-347.79371,28.306,-1736.806232511,-1748.3354553681,-1758.41199489,-1616.268028701 -gdb_11787,OCC12CC(O1)C=C2,4.19246,1.81716,1.6606,2.145,63.95,-0.2394,-0.0021,0.2373,822.3182,0.130895,-383.68395,-383.677148,-383.676204,-383.714897,26.808,-1551.187187784,-1561.139480524,-1570.030028036,-1443.593867135 -gdb_11788,CCC12CC(C1)CC2,3.84923,1.59606,1.47649,0.1028,81.24,-0.2828,0.0838,0.3666,991.3202,0.202725,-313.073197,-313.065597,-313.064653,-313.10479,30.752,-2067.767029291,-2082.5511413311,-2094.999664873,-1920.978241484 -gdb_11789,CCC12CC(C1)CO2,3.95207,1.69834,1.56659,1.414,74.44,-0.2334,0.0868,0.3202,927.8238,0.178385,-348.993932,-348.986523,-348.985579,-349.025401,29.434,-1881.694295557,-1894.820528819,-1906.083060351,-1747.942634734 -gdb_11790,CCC12CC(C1)OC2,3.99291,1.61933,1.50283,1.8083,73.93,-0.2343,0.0783,0.3125,946.0883,0.178518,-348.98922,-348.981833,-348.980889,-349.020724,29.361,-1878.737473149,-1891.8775116091,-1903.140043141,-1745.007775141 -gdb_11791,CCC12CC(CC1)O2,3.93799,1.68516,1.55257,1.4991,73.95,-0.2396,0.0844,0.3241,933.9141,0.178365,-348.997746,-348.990244,-348.9893,-349.029398,29.609,-1884.0876148831,-1897.1554898081,-1908.41802134,-1750.4507882071 -gdb_11792,COC12CC(C1)CC2,3.99195,1.70705,1.56918,1.0691,74.29,-0.2409,0.0871,0.3281,917.7532,0.178923,-348.989704,-348.982358,-348.981413,-349.021123,29.162,-1879.0411875051,-1892.206953834,-1903.468857857,-1745.258151232 -gdb_11793,COC12CC(C1)OC2,4.14193,1.73113,1.60014,1.4736,67.06,-0.24,0.0768,0.3168,873.2853,0.154611,-384.903601,-384.896447,-384.895503,-384.93497,27.813,-1688.677547229,-1700.186062289,-1710.262601811,-1567.9780736061 -gdb_11794,OCC12CC(C1)CC2,3.93377,1.63383,1.50224,1.3254,74.43,-0.2615,0.0744,0.3359,934.6356,0.179251,-348.99388,-348.98647,-348.985526,-349.025334,29.479,-1881.661665089,-1894.7872708421,-1906.049802374,-1747.900591631 -gdb_11795,OCC12CC(C1)CO2,4.02295,1.7471,1.59374,2.3977,67.14,-0.2462,0.0811,0.3272,870.2312,0.155528,-384.915833,-384.908886,-384.907942,-384.946819,27.727,-1696.3532373171,-1707.9916467401,-1718.068186262,-1575.4134277471 -gdb_11796,OCC12CC(C1)OC2,4.08431,1.66071,1.52935,2.8714,67.18,-0.2332,0.0664,0.2996,889.4046,0.155051,-384.909563,-384.902373,-384.901429,-384.940916,28.075,-1692.418755887,-1703.904680623,-1713.981220145,-1571.7092421201 -gdb_11797,OCC12CC(CC1)O2,4.00004,1.72831,1.59482,2.1034,66.6,-0.2493,0.072,0.3213,874.3996,0.155356,-384.919564,-384.912477,-384.911533,-384.950763,28,-1698.694473396,-1710.2450315591,-1720.321571081,-1577.888323243 -gdb_11798,CC1C(=N)OC11CC1,3.46607,1.82811,1.37693,2.607,70.2,-0.2485,0.0286,0.2771,930.0859,0.141621,-363.851011,-363.843313,-363.842369,-363.882884,29.171,-1643.748530338,-1654.0271277581,-1663.510671275,-1529.99871889 -gdb_11799,CC1C(=O)CC11CC1,3.41802,1.7366,1.32351,2.6707,72.32,-0.2372,-0.0183,0.219,962.882,0.152303,-347.802342,-347.794293,-347.793349,-347.834963,30.292,-1761.812466161,-1772.759988175,-1782.836527697,-1642.154657478 -gdb_11800,CC1C(=O)CC11CN1,3.45746,1.75022,1.32593,2.4809,68.72,-0.2382,-0.0236,0.2146,940.8477,0.141082,-363.843376,-363.835499,-363.834555,-363.87576,29.386,-1638.957499123,-1649.123772432,-1658.607315949,-1525.528344774 -gdb_11801,CC1C(=O)CC11CO1,3.49096,1.75637,1.32378,1.8996,65.02,-0.2431,-0.0283,0.2149,925.673,0.128241,-383.726141,-383.718356,-383.717412,-383.75842,28.699,-1577.662420003,-1586.997871396,-1595.888418908,-1470.904941342 -gdb_11802,CC1C(=O)NC11CC1,3.5269,1.75912,1.34619,3.6133,69.55,-0.2387,0.0364,0.2751,938.6416,0.141408,-363.87197,-363.86397,-363.863026,-363.904303,29.86,-1656.900491469,-1666.989581171,-1676.473124688,-1543.4393341611 -gdb_11803,CC1C(=O)OC11CC1,3.47117,1.83595,1.38102,4.0475,65.02,-0.2706,0.0107,0.2813,910.7197,0.12965,-383.755219,-383.747683,-383.746738,-383.786993,28.116,-1595.9091267051,-1605.400827839,-1614.290747842,-1488.834755999 -gdb_11804,CN1C(=O)CC12CC2,3.60579,1.78667,1.34536,3.6543,70.55,-0.2285,0.0386,0.2671,934.6773,0.141605,-363.869697,-363.861741,-363.860797,-363.902072,29.214,-1655.474163512,-1665.59086361,-1675.074407127,-1542.039361582 -gdb_11805,NC1C(=N)OC11CC1,3.50227,1.85002,1.38792,1.5016,66.83,-0.2477,0.0206,0.2683,904.7923,0.131019,-379.894601,-379.88705,-379.886105,-379.926309,28.643,-1522.497476304,-1531.979137294,-1540.869057297,-1415.021499838 -gdb_11806,NC1C(=O)OC11CC1,3.48308,1.84795,1.38175,4.8103,61.74,-0.2538,0.0022,0.256,890.6196,0.118789,-399.79574,-399.788359,-399.787415,-399.827314,27.755,-1472.73224755,-1481.432032326,-1489.729583833,-1371.909749011 -gdb_11807,OC1C(=N)OC11CC1,3.63868,1.85083,1.40328,1.4102,63.26,-0.2574,0.0138,0.2712,882.298,0.117741,-399.770926,-399.763267,-399.762323,-399.803099,28.067,-1457.161239224,-1465.686576498,-1473.984128005,-1356.714618576 -gdb_11808,OC1C(=O)CC11CC1,3.42434,1.81747,1.38971,2.4176,65.6,-0.2441,-0.0291,0.215,901.1735,0.128984,-383.724546,-383.716734,-383.715789,-383.75683,28.972,-1576.661543148,-1585.980051798,-1594.869971801,-1469.907202032 -gdb_11809,OC1C(=O)CC11CN1,3.47155,1.8207,1.38353,1.3829,61.96,-0.2414,-0.0359,0.2054,882.5876,0.117751,-399.765078,-399.75744,-399.756496,-399.797165,28.068,-1453.4915665921,-1462.030081555,-1470.327633062,-1352.99098017 -gdb_11810,OC1C(=O)CC11CO1,3.547,1.8111,1.374,1.6452,58.04,-0.2493,-0.0427,0.2066,870.1934,0.104608,-419.645918,-419.638243,-419.637299,-419.678228,27.522,-1390.9885326471,-1398.615277033,-1406.319832535,-1297.365444865 -gdb_11811,OC1C(=O)NC11CC1,3.71127,1.78523,1.37504,2.6139,62.53,-0.245,0.0206,0.2656,889.4345,0.117725,-399.791792,-399.783951,-399.783007,-399.824088,28.618,-1470.254842018,-1478.665972654,-1486.963524161,-1369.885404977 -gdb_11812,OC1C(=O)OC11CC1,3.60578,1.86336,1.40342,3.2386,58.2,-0.2632,-0.0035,0.2597,864.7367,0.105874,-419.673137,-419.66576,-419.664816,-419.704859,26.973,-1408.068700118,-1415.882442186,-1423.586997688,-1314.076637044 -gdb_11813,CC1CC2(CC2)C1=O,3.57033,1.67546,1.3346,2.7552,73.81,-0.2321,-0.0165,0.2156,978.6508,0.152951,-347.808255,-347.800161,-347.799217,-347.840974,30.006,-1765.522926878,-1776.4422109871,-1786.518750509,-1645.9266140771 -gdb_11814,CC1CC2(CN2)C1=O,3.67941,1.66505,1.31664,4.0328,70.26,-0.2319,-0.0261,0.2058,965.7311,0.141584,-363.843889,-363.835964,-363.83502,-363.876418,29.139,-1639.27941124,-1649.415564117,-1658.899107634,-1525.9412456961 -gdb_11815,CC1CC2(CO2)C1=O,3.75757,1.66847,1.31675,3.3217,66.38,-0.2414,-0.038,0.2034,948.3989,0.12884,-383.725303,-383.717505,-383.716561,-383.757648,28.385,-1577.1365674611,-1586.4638612371,-1595.354408749,-1470.4205043941 -gdb_11816,CC1NC2(CC2)C1=O,3.55558,1.72795,1.36368,2.4812,70.48,-0.2307,-0.022,0.2087,949.8577,0.141365,-363.846685,-363.838761,-363.837817,-363.879048,29.466,-1641.033926404,-1651.17070679,-1660.654250307,-1527.591594366 -gdb_11817,CC1OC2(CC2)C1=O,3.47628,1.79663,1.39929,1.2366,66.98,-0.246,-0.0286,0.2174,921.5157,0.128517,-383.728263,-383.720471,-383.719526,-383.760452,28.675,-1578.9939941011,-1588.325052931,-1597.214972934,-1472.18003963 -gdb_11818,CN1CC2(C1=O)CC2,3.91823,1.66899,1.31205,3.5172,71.84,-0.2392,0.0361,0.2752,965.3259,0.142211,-363.871886,-363.863847,-363.862903,-363.904496,28.829,-1656.847780713,-1666.9123975641,-1676.395941081,-1543.560443398 -gdb_11819,CN1CC2(CN2)C1=O,3.96809,1.6743,1.30935,4.8554,68.17,-0.2394,0.025,0.2643,946.9506,0.130842,-379.907657,-379.899799,-379.898855,-379.940082,27.956,-1530.690233808,-1539.979249535,-1548.869797047,-1423.664181295 -gdb_11820,CN1CC2(CO2)C1=O,4.0232,1.68496,1.31226,4.0634,64.37,-0.2484,0.0121,0.2605,928.301,0.118176,-399.789859,-399.782137,-399.781193,-399.822147,27.178,-1469.041867121,-1477.527671328,-1485.825222835,-1368.667410008 -gdb_11821,OC1CC2(CC2)C1=O,3.72064,1.67968,1.3302,2.0991,66.49,-0.2341,-0.0291,0.205,932.6174,0.129157,-383.728258,-383.720283,-383.719339,-383.761036,28.895,-1578.990856556,-1588.207081239,-1597.097628751,-1472.5465048861 -gdb_11822,OC1CC2(CN2)C1=O,3.84571,1.67159,1.32302,3.1487,62.9,-0.2402,-0.0391,0.2012,915.2092,0.117772,-399.76387,-399.756074,-399.75513,-399.796462,28.015,-1452.7335357201,-1461.172904261,-1469.470455768,-1352.5498413431 -gdb_11823,OC1CC2(CO2)C1=O,3.9233,1.67808,1.32735,2.6887,59.08,-0.2503,-0.051,0.1993,896.4824,0.104982,-419.644619,-419.636938,-419.635994,-419.677109,27.267,-1390.173398456,-1397.796377788,-1405.50093329,-1296.663262294 -gdb_11824,CC1C(O)CC11CC1,3.62567,1.59996,1.31343,1.3013,75.11,-0.248,0.0723,0.3203,1002.9107,0.176327,-348.979019,-348.970558,-348.969614,-349.011543,32.507,-1872.33625384,-1884.802347634,-1896.064879166,-1739.246615012 -gdb_11825,CC1C(O)CC11CN1,3.09658,1.82386,1.45347,1.0771,71.48,-0.237,0.0691,0.306,937.0555,0.165091,-365.021433,-365.013171,-365.012227,-365.053862,31.521,-1750.3472492221,-1762.049037054,-1772.718572581,-1623.575371006 -gdb_11826,CC1C(O)CC11CO1,3.11649,1.83196,1.4554,1.9972,67.75,-0.2549,0.0647,0.3196,920.7716,0.152375,-384.905424,-384.897267,-384.896323,-384.937763,30.78,-1689.821496136,-1700.700619669,-1710.777159191,-1569.730706243 -gdb_11827,CC1CC2(CC2)C1C,2.96735,1.77427,1.42286,0.2142,81.86,-0.2582,0.0851,0.3433,1011.1915,0.200075,-313.053571,-313.044997,-313.044053,-313.086137,33.55,-2055.451537657,-2069.6244559311,-2082.072979473,-1909.2733161071 -gdb_11828,CC1CC2(CC2)C1O,3.09799,1.79407,1.45696,1.4267,74.75,-0.2485,0.0711,0.3195,960.7348,0.176725,-348.982056,-348.973741,-348.972797,-349.014463,32.231,-1874.2419986731,-1886.7997087811,-1898.062240313,-1741.078941292 -gdb_11829,CC1CC2(CN2)C1O,3.79768,1.60671,1.33364,2.3533,72.12,-0.2383,0.0642,0.3025,985.1576,0.165243,-365.019249,-365.011029,-365.010084,-365.051569,31.422,-1748.9767695661,-1760.7049127761,-1771.373820794,-1622.136492869 -gdb_11830,CC1CC2(CO2)C1C,3.64573,1.60421,1.31119,1.82,74.88,-0.2547,0.0736,0.3284,1012.0067,0.175959,-348.980654,-348.972223,-348.971279,-349.013245,32.034,-1873.3622310551,-1885.8471501191,-1897.109681651,-1740.31463533 -gdb_11831,CC1CC2(CO2)C1O,3.15258,1.91944,1.55605,1.9839,67.57,-0.2548,0.066,0.3209,892.2163,0.15296,-384.908067,-384.900149,-384.899205,-384.940074,30.311,-1691.4800024231,-1702.5091006071,-1712.585640129,-1571.180879542 -gdb_11832,CC1N(C)CC11CO1,3.70485,1.6566,1.33109,2.3809,72.05,-0.2081,0.0779,0.286,982.0635,0.163972,-365.012004,-365.003675,-365.00273,-365.044476,31.17,-1744.430466861,-1756.09021159,-1766.759119608,-1617.685571532 -gdb_11833,CC1OC2(CC2)C1C,3.31926,1.7433,1.38399,1.6365,75.04,-0.2214,0.0848,0.3061,988.6198,0.175625,-348.981089,-348.972564,-348.97162,-349.014265,32.314,-1873.63519747,-1886.061130688,-1897.32366222,-1740.95469451 -gdb_11834,CC1OC2(CC2)C1O,3.36944,1.79261,1.43558,0.434,68.01,-0.2314,0.0644,0.2958,932.8057,0.15231,-384.907359,-384.899143,-384.898198,-384.940096,30.956,-1691.035726051,-1701.877826553,-1711.953738566,-1571.19468474 -gdb_11835,OC1CC2(CC2)C1O,3.15712,1.86337,1.53065,2.1145,67.62,-0.2488,0.0642,0.3131,895.8581,0.15343,-384.907664,-384.899789,-384.898844,-384.939585,30.578,-1691.2271162961,-1702.2831973671,-1712.35910938,-1570.874027641 -gdb_11836,OC1CC2(CN2)C1O,3.33427,1.92005,1.55591,2.8049,64.05,-0.252,0.0701,0.3221,861.2866,0.142738,-400.954299,-400.946895,-400.945951,-400.985946,28.854,-1571.8868271671,-1582.3492847241,-1591.832828241,-1457.7391750131 -gdb_11837,OC1CC2(CO2)C1O,3.40134,1.92554,1.5528,2.7985,60.46,-0.2582,0.0527,0.3109,846.641,0.129628,-420.834001,-420.826542,-420.825598,-420.865804,28.504,-1508.6696879801,-1518.209079798,-1527.09962731,-1401.3574913631 -gdb_11838,C#CC1CC2(C1)CC2,6.62138,1.11826,1.08986,0.7388,79.37,-0.2521,0.0514,0.3035,1129.3792,0.15304,-310.610457,-310.602611,-310.601667,-310.642653,30.408,-1778.078754459,-1789.1542883091,-1799.230827831,-1658.410278123 -gdb_11839,C#CC1CC2(CC2)O1,5.93861,1.24296,1.22226,1.6797,71.66,-0.2337,0.0224,0.2561,1027.0961,0.128797,-346.530478,-346.522866,-346.521922,-346.562758,28.891,-1591.5579792991,-1601.0026172581,-1609.89316477,-1485.057151819 -gdb_11840,C#CC1CC2(CO2)C1,6.96725,1.12817,1.09723,1.6649,71.79,-0.2576,0.0472,0.3048,1083.5623,0.129113,-346.536344,-346.528804,-346.52786,-346.568255,28.717,-1595.238947093,-1604.7287657,-1613.619313212,-1488.5065687921 -gdb_11841,C1CC12CC(C2)C#N,6.60732,1.12446,1.09546,4.2439,73.84,-0.2848,0.0306,0.3154,1099.5174,0.142931,-326.719074,-326.711612,-326.710668,-326.751114,28.221,-1697.632728168,-1708.060045221,-1717.543588738,-1584.243734395 -gdb_11842,N#CC1CC2(CC2)N1,4.89392,1.3588,1.29269,3.1343,69.46,-0.2366,0.0154,0.252,975.755,0.131346,-342.756368,-342.749027,-342.748082,-342.788357,27.649,-1572.43087747,-1582.0449428591,-1590.934862862,-1465.387254705 -gdb_11843,N#CC1CC2(CC2)O1,5.76538,1.26998,1.24569,4.2753,66.17,-0.255,0.0007,0.2557,990.9833,0.11852,-362.635958,-362.628711,-362.627766,-362.668031,26.821,-1509.143457275,-1517.9279557661,-1526.224879764,-1408.890109399 -gdb_11844,N#CC1CC2(CN2)C1,6.81253,1.13059,1.09968,4.2401,70.29,-0.2581,0.0285,0.2865,1073.9571,0.13172,-342.760933,-342.753656,-342.752712,-342.792764,27.298,-1575.295456055,-1584.94968202,-1593.840229532,-1468.152686868 -gdb_11845,N#CC1CC2(CO2)C1,6.96503,1.13426,1.10243,4.2338,66.42,-0.2799,0.0258,0.3058,1054.3006,0.11896,-362.643928,-362.636771,-362.635827,-362.675654,26.55,-1514.144704005,-1522.9856783061,-1531.283229813,-1413.673610506 -gdb_11846,C1CC12CC(C2)C=O,6.71741,1.05357,1.02649,2.8936,73.92,-0.2447,-0.0218,0.2229,1166.6465,0.153075,-347.788238,-347.780421,-347.779476,-347.820987,29.153,-1752.962079225,-1764.0551833271,-1774.13109534,-1633.384591694 -gdb_11847,O=CC1CC2(CC2)O1,6.47597,1.15653,1.13515,2.8661,66.03,-0.2388,-0.0347,0.2041,1064.8571,0.128561,-383.709852,-383.702173,-383.701228,-383.742753,27.884,-1567.4409259021,-1576.842893249,-1585.732813252,-1461.0737578391 -gdb_11848,O=CC1CC2(CN2)C1,6.95112,1.05751,1.02858,2.5992,70.53,-0.2501,-0.0248,0.2253,1140.8196,0.141824,-363.830894,-363.823252,-363.822308,-363.863454,28.255,-1631.1249317851,-1641.438669709,-1650.922213226,-1517.80621902 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-gdb_11853,CN=C1CC2(O1)CC2,6.03464,1.24476,1.14247,2.1516,72.69,-0.2384,0.0323,0.2707,1085.1608,0.141144,-363.842109,-363.834149,-363.833205,-363.874747,29.138,-1638.16244522,-1648.2766352821,-1657.760178799,-1524.892678157 -gdb_11854,CCC1CC2(C1)CC2,5.61077,1.05656,1.00106,0.2114,83.22,-0.2594,0.0888,0.3482,1280.5524,0.200133,-313.053212,-313.044577,-313.043633,-313.086554,33.015,-2055.226261926,-2069.3609021511,-2081.809425693,-1909.53498736 -gdb_11855,CCC1CC2(CC2)O1,5.14693,1.19728,1.12257,1.4924,75.99,-0.2228,0.0835,0.3063,1157.9504,0.176172,-348.980273,-348.971924,-348.97098,-349.013419,31.52,-1873.1231501261,-1885.6595249281,-1896.92205646,-1740.4238218961 -gdb_11856,CCC1CC2(CO2)C1,5.91078,1.06102,1.00231,1.9242,75.74,-0.2565,0.0776,0.3341,1235.1454,0.17625,-348.980009,-348.971687,-348.970743,-349.012996,31.337,-1872.95748775,-1885.510805295,-1896.773336827,-1740.158385589 -gdb_11857,CCN1CC2(C1)CO2,6.24588,1.11262,1.04843,2.2823,73.3,-0.2151,0.082,0.2971,1178.0965,0.164348,-365.01215,-365.003954,-365.00301,-365.044948,30.369,-1744.522083175,-1756.2652866011,-1766.934822128,-1617.98175578 -gdb_11858,COC1CC2(C1)CC2,6.05106,1.10101,1.04788,1.0278,76.57,-0.243,0.0838,0.3267,1198.3739,0.176326,-348.969185,-348.960847,-348.959903,-349.002146,31.336,-1866.165330334,-1878.708607735,-1889.971139267,-1733.349912939 -gdb_11859,COC1CC2(CN2)C1,6.21179,1.1061,1.05069,2.4844,72.91,-0.24,0.0775,0.3175,1172.0767,0.165126,-365.011477,-365.003318,-365.002374,-365.044283,30.416,-1744.0997696181,-1755.866190877,-1766.535726404,-1617.564462295 -gdb_11860,COC1CC2(CO2)C1,6.37393,1.10809,1.05139,2.4399,69.07,-0.2526,0.0702,0.3228,1152.3766,0.152323,-384.895107,-384.887059,-384.886115,-384.927818,29.699,-1683.3474857831,-1694.2950077971,-1704.371547319,-1563.4901292381 -gdb_11861,C1CC12CC(C2)CO,5.78365,1.06329,1.00871,1.3341,76.08,-0.2594,0.0772,0.3365,1217.6943,0.176781,-348.973464,-348.965066,-348.964121,-349.006696,31.687,-1868.850441345,-1881.356068206,-1892.6179722289,-1736.205078889 -gdb_11862,OCC1CC2(CC2)O1,4.98104,1.26018,1.17325,2.4312,68.4,-0.2325,0.069,0.3015,1069.5403,0.15334,-384.902174,-384.894301,-384.893356,-384.934852,29.757,-1687.7820918861,-1698.8394279751,-1708.915339988,-1567.9040275441 -gdb_11863,OCC1CC2(CN2)C1,5.93185,1.06934,1.0116,1.3044,72.48,-0.2374,0.0744,0.3117,1190.4533,0.16567,-365.016416,-365.008222,-365.007278,-365.049344,30.733,-1747.199036569,-1758.9434950131,-1769.61303054,-1620.7402853441 -gdb_11864,OCC1CC2(CO2)C1,6.10633,1.06881,1.01038,1.9276,68.68,-0.2572,0.0732,0.3304,1171.8973,0.152854,-384.900302,-384.89221,-384.891265,-384.933156,30.024,-1686.6073950381,-1697.527306656,-1707.603218669,-1566.83977228 -gdb_11865,N=C1OC2(CC2)C=C1,5.02995,1.68994,1.40699,4.1701,72.65,-0.2283,-0.0326,0.1958,879.782,0.119913,-362.66976,-362.66322,-362.662276,-362.700321,25.787,-1530.354516493,-1539.582663847,-1547.880215354,-1429.152375009 -gdb_11866,C1CC12CC(=O)C=C2,5.0836,1.51873,1.29879,3.8465,73.52,-0.2342,-0.0424,0.1918,938.2426,0.131287,-346.630415,-346.623568,-346.622624,-346.661571,26.635,-1654.2693462321,-1664.194028576,-1673.0845760879,-1547.063198636 -gdb_11867,O=C1CC2(CN2)C=C1,5.1827,1.53343,1.30528,2.7207,69.29,-0.2417,-0.0503,0.1914,913.8993,0.120062,-362.669605,-362.662923,-362.661979,-362.700614,25.709,-1530.257252598,-1539.396293674,-1547.693845181,-1429.3362351461 -gdb_11868,O=C1CC2(CO2)C=C1,5.30964,1.54088,1.30823,2.9461,65.58,-0.2466,-0.0585,0.1881,895.4116,0.107226,-382.552117,-382.545545,-382.5446,-382.583048,24.987,-1468.8034137011,-1477.1229280231,-1484.826856016,-1374.57101468 -gdb_11869,C1CC12C=CC(=O)N2,5.12685,1.60813,1.35629,4.5764,70.16,-0.2322,-0.0272,0.2051,895.4435,0.119792,-362.695793,-362.688831,-362.687887,-362.727337,26.548,-1546.69045829,-1555.653796846,-1563.951348353,-1446.105158153 -gdb_11870,C1CC12C=CC(=O)O2,5.06941,1.69062,1.41017,4.8637,66.48,-0.2569,-0.0439,0.213,859.2913,0.107823,-382.57572,-382.569348,-382.568404,-382.606171,24.747,-1483.614508628,-1492.05952475,-1499.764080252,-1389.080905287 -gdb_11871,N=C1CC2(CC2)CO1,4.70383,1.55722,1.34929,3.1789,69.71,-0.2543,0.0316,0.2858,938.1699,0.143801,-363.871628,-363.864604,-363.86366,-363.902946,27.208,-1656.685883391,-1667.387421877,-1676.870965394,-1542.587804448 -gdb_11872,N=C1CC2(CN2)CO1,4.81481,1.57444,1.35577,2.8289,66.14,-0.2532,0.0266,0.2798,914.5893,0.13248,-379.912634,-379.905738,-379.904793,-379.943939,26.348,-1533.8133461011,-1543.706025486,-1552.595945489,-1426.084483508 -gdb_11873,N=C1CC2(CO2)CO1,4.95914,1.57762,1.35218,3.4517,62.58,-0.2592,0.0226,0.2818,898.9659,0.119464,-399.795089,-399.788247,-399.787303,-399.826424,25.724,-1472.3237391911,-1481.3617513181,-1489.659302825,-1371.351266001 -gdb_11874,N=C1CCC2(CC2)O1,4.39591,1.66172,1.38174,3.0638,70.1,-0.2442,0.0306,0.2748,922.598,0.143436,-363.874942,-363.86792,-363.866976,-363.9062,27.445,-1658.765448217,-1669.4682417211,-1678.951785238,-1544.629718734 -gdb_11875,N=C1OCC2(CC2)O1,4.846,1.67875,1.41349,4.2081,63.06,-0.2493,0.0549,0.3042,878.7092,0.11971,-399.802872,-399.796109,-399.795165,-399.834067,25.659,-1477.207641738,-1486.295227076,-1494.592778583,-1376.147317288 -gdb_11876,C1CC12CC(=O)NC2,4.71302,1.52509,1.3106,3.7689,68.55,-0.2369,0.0374,0.2743,948.1923,0.144044,-363.898201,-363.891058,-363.890114,-363.929692,27.576,-1673.360680048,-1683.9875449631,-1693.47108848,-1559.371160162 -gdb_11877,C1CC12CC(=O)OC2,4.78729,1.54744,1.34127,4.3927,64.52,-0.2623,0.0152,0.2774,921.8894,0.131634,-383.774169,-383.7673,-383.766355,-383.805411,26.256,-1607.800422255,-1617.710671892,-1626.600591895,-1500.392216761 -gdb_11878,O=C1CC2(CN2)CN1,4.82365,1.54098,1.31713,3.0892,65.04,-0.2424,0.0332,0.2757,924.2336,0.132709,-379.939838,-379.932815,-379.931871,-379.971337,26.738,-1550.8841009371,-1560.697086679,-1569.587634191,-1443.27697509 -gdb_11879,O=C1CC2(CN2)CO1,4.91648,1.5607,1.34446,4.2727,61.01,-0.265,0.01,0.275,899.5279,0.120303,-399.814812,-399.808075,-399.80713,-399.846026,25.399,-1484.7000991981,-1493.80399977,-1502.100923768,-1383.651697419 -gdb_11880,O=C1CC2(CO2)CN1,4.95431,1.54617,1.31622,3.9449,61.48,-0.2452,0.0299,0.2751,907.4766,0.119742,-399.822685,-399.815721,-399.814777,-399.854228,26.097,-1489.640477555,-1498.6019335841,-1506.899485091,-1388.798526237 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-gdb_11897,C1CC12COC(=N2)N,4.93453,1.5881,1.34233,1.5609,67.22,-0.2063,0.0578,0.2642,924.6636,0.132135,-379.932267,-379.925063,-379.924119,-379.963847,27.692,-1546.133230298,-1555.832636911,-1564.723184423,-1438.57693268 -gdb_11898,CC1=CCC2(C1)CC2,4.53551,1.43698,1.22793,0.3092,81.31,-0.2241,0.0362,0.2603,1060.7103,0.177501,-311.879055,-311.87116,-311.870215,-311.911507,30.646,-1946.283796927,-1959.105688324,-1970.367592347,-1813.405001123 -gdb_11899,CC1=CCC2(CO2)C1,4.73621,1.46053,1.24133,1.8345,74.12,-0.2338,0.029,0.2628,1015.0536,0.153448,-347.805675,-347.798056,-347.797111,-347.837683,29.092,-1763.9039536581,-1775.121304542,-1785.197216555,-1643.8614819581 -gdb_11900,CC1=NCC2(O1)CC2,4.67811,1.60372,1.34395,1.3577,69.73,-0.2297,0.031,0.2607,952.0884,0.14226,-363.875341,-363.867825,-363.86688,-363.907355,28.174,-1659.015824308,-1669.408628366,-1678.891544374,-1545.354491629 -gdb_11901,CC1CC2(CC2)C=C1,4.62033,1.43831,1.25766,0.1628,82.1,-0.2184,0.0275,0.246,1047.3604,0.17788,-311.87469,-311.866946,-311.866001,-311.906682,30.53,-1943.544720142,-1956.461365398,-1967.723269421,-1810.377270198 -gdb_11902,CC1CC2(CN2)C=C1,4.71747,1.44989,1.26235,1.7364,78.1,-0.2242,0.0205,0.2447,1022.5464,0.166781,-327.916375,-327.908828,-327.907883,-327.948115,29.553,-1821.0982614631,-1833.2493457391,-1843.918253757,-1694.150053218 -gdb_11903,CC1CC2(CO2)C=C1,4.74611,1.46374,1.2745,1.9898,74.46,-0.24,0.0104,0.2505,1000.9067,0.15396,-347.800991,-347.793499,-347.792555,-347.83297,28.842,-1760.9647015021,-1772.2617460291,-1782.338285551,-1640.904032041 -gdb_11904,CC1OC2(CC2)C=C1,4.44083,1.61557,1.39053,1.2562,75.69,-0.2093,0.0167,0.226,954.1765,0.15331,-347.79867,-347.791137,-347.790193,-347.830458,29.311,-1759.5082531131,-1770.779569771,-1780.856109293,-1639.327729433 -gdb_11905,OC1CC2(CC2)C=C1,4.26847,1.53729,1.37336,1.7612,74.39,-0.2336,0.0123,0.246,955.6683,0.154646,-347.799774,-347.792346,-347.791402,-347.83156,29.187,-1760.2010230491,-1771.5382281521,-1781.614767674,-1640.019244351 -gdb_11906,OC1CC2(CN2)C=C1,4.82846,1.4562,1.27258,0.7523,70.66,-0.2333,0.0066,0.2399,969.6501,0.143429,-363.840939,-363.83369,-363.832746,-363.872561,28.239,-1637.42825969,-1647.9886086511,-1657.472152168,-1523.5209434831 -gdb_11907,OC1CC2(CO2)C=C1,4.85659,1.47212,1.28695,1.3992,67.06,-0.2539,-0.0032,0.2507,947.6306,0.130566,-383.725265,-383.718068,-383.717124,-383.757234,27.529,-1577.112722119,-1586.817148804,-1595.707696316,-1470.160715668 -gdb_11908,CC1CC2(CC2)CO1,4.52612,1.44587,1.26286,1.4329,75.3,-0.2396,0.0933,0.3328,1038.8941,0.17757,-349.003232,-348.995224,-348.99428,-349.036071,30.457,-1887.5301292571,-1900.2804846281,-1911.54301616,-1754.6381557641 -gdb_11909,CC1CC2(CN2)CO1,3.66776,1.714,1.50847,2.3658,70.75,-0.2424,0.0741,0.3164,923.5713,0.16661,-365.043014,-365.035284,-365.03434,-365.075288,29.449,-1763.8895209511,-1775.925143571,-1786.594679098,-1637.0203788401 -gdb_11910,CC1CC2(CO2)CO1,3.71517,1.73531,1.52911,1.7592,67.19,-0.2472,0.0781,0.3253,901.5636,0.15365,-384.927106,-384.919448,-384.918504,-384.959345,28.814,-1703.427146274,-1714.6193967981,-1724.69593632,-1583.273605481 -gdb_11911,CC1CCC2(CC2)C1,4.19285,1.39983,1.20385,0.2273,81.97,-0.2583,0.0874,0.3457,1104.2852,0.201547,-313.080842,-313.072666,-313.071722,-313.114165,32.025,-2072.564335596,-2086.9870024521,-2099.435525994,-1926.8611383591 -gdb_11912,CC1CCC2(CC2)O1,4.10615,1.55766,1.3018,1.3059,75.41,-0.2258,0.0857,0.3115,1019.4742,0.177305,-349.006733,-348.998732,-348.997788,-349.040043,30.673,-1889.727038266,-1902.4817862001,-1913.744317732,-1757.1306215121 -gdb_11913,CC1CCC2(CO2)C1,4.35281,1.42093,1.22049,1.8806,74.67,-0.2538,0.0766,0.3303,1056.6234,0.177612,-349.007639,-348.999781,-348.998837,-349.040119,30.409,-1890.29556142,-1903.1400431411,-1914.402574673,-1757.1783121961 -gdb_11914,CC1COC2(CC2)C1,4.56338,1.43663,1.25419,1.5368,75.26,-0.2218,0.0872,0.309,1046.428,0.177452,-349.002046,-348.994082,-348.993138,-349.035165,30.602,-1886.785903583,-1899.56386935,-1910.826400882,-1754.06963261 -gdb_11915,CC1OCC2(CC2)O1,4.49352,1.58577,1.35489,0.9993,68.37,-0.2454,0.0896,0.335,962.1671,0.153398,-384.931974,-384.924238,-384.923293,-384.964373,29.025,-1706.4818600861,-1717.625164908,-1727.701076921,-1586.428720733 -gdb_11916,OC1CCC2(CC2)C1,4.27543,1.41627,1.21593,1.4188,74.61,-0.2592,0.0742,0.3334,1047.8274,0.178161,-349.004253,-348.996367,-348.995423,-349.037089,30.783,-1888.170815946,-1900.9977274151,-1912.260258947,-1755.276959926 -gdb_11917,OC1CCC2(CO2)C1,4.44492,1.43787,1.23138,2.7787,67.41,-0.2571,0.0658,0.3229,1001.2533,0.154083,-384.930645,-384.923051,-384.922106,-384.962846,29.21,-1705.6479006251,-1716.880311725,-1726.956223738,-1585.4705144901 -gdb_11918,OC1COC2(CC2)C1,4.57791,1.46591,1.28206,1.1582,67.85,-0.2297,0.0651,0.2947,985.251,0.154044,-384.923746,-384.916098,-384.915154,-384.956272,29.343,-1701.318716034,-1712.517241648,-1722.59378117,-1581.3452703241 -gdb_11919,CC12CC1(CC2)C#C,3.12178,1.83243,1.47665,0.9181,80.18,-0.2252,0.0404,0.2656,933.8833,0.152671,-310.618945,-310.610904,-310.60996,-310.650813,31.207,-1783.405050851,-1794.3582204461,-1804.434759968,-1663.5307515631 -gdb_11920,CC12CC1(CC2)C#N,3.12222,1.85469,1.49069,4.3886,74.22,-0.2616,0.0195,0.2811,907.5452,0.142669,-326.727051,-326.719423,-326.718478,-326.758713,28.921,-1702.6383674611,-1712.9615180201,-1722.444434028,-1589.0121752861 -gdb_11921,CC12CC1(CN2)C#N,3.24446,1.84022,1.50625,4.4309,70.88,-0.245,0.0154,0.2604,885.3962,0.131184,-342.764254,-342.756748,-342.755804,-342.795844,28.239,-1577.379413444,-1586.8899398481,-1595.78048736,-1470.0854145881 -gdb_11922,CC12CC1(CO2)C#C,3.38415,1.77935,1.49476,0.9789,72.77,-0.2284,0.032,0.2604,897.5668,0.128458,-346.535479,-346.527669,-346.526725,-346.567229,29.743,-1594.6961518081,-1604.0165429851,-1612.907090497,-1487.8627445581 -gdb_11923,CC12CC1(CO2)C#N,3.38337,1.80151,1.50992,2.9946,67.14,-0.258,0.0094,0.2674,870.8081,0.1184,-362.642035,-362.634639,-362.633694,-362.673568,27.476,-1512.9568294681,-1521.6478291181,-1529.944753116,-1412.364626732 -gdb_11924,CC12CC1(NC2)C#N,3.15197,1.87453,1.51354,4.0575,70.88,-0.2327,0.0054,0.238,885.0555,0.131108,-342.756493,-342.748945,-342.748,-342.788145,28.313,-1572.509316095,-1581.993487121,-1590.883407124,-1465.254222797 -gdb_11925,CC12CC1(OC2)C#C,3.20074,1.86887,1.51738,2.1709,72.95,-0.226,0.0162,0.2422,891.5183,0.1284,-346.530302,-346.522495,-346.521551,-346.562079,29.65,-1591.447537715,-1600.769811419,-1609.660358931,-1484.631073208 -gdb_11926,CC12CC1(OC2)C#N,3.19855,1.89291,1.53241,4.8195,67.1,-0.2557,-0.0068,0.2489,865.7429,0.11823,-362.634806,-362.627388,-362.626444,-362.666375,27.493,-1508.4205669071,-1517.097761359,-1525.395312866,-1407.8509544951 -gdb_11927,CC12CCC1(N2)C#C,3.22658,1.8414,1.46344,1.7702,76.42,-0.2375,0.0335,0.271,919.0573,0.141147,-326.660939,-326.653059,-326.652115,-326.692712,30.345,-1661.152492453,-1671.317510744,-1680.801054261,-1547.595953777 -gdb_11928,CC12CCC1(N2)C#N,3.22553,1.86425,1.47724,5.002,70.6,-0.2735,0.0117,0.2851,892.8503,0.131,-342.767484,-342.759985,-342.75904,-342.799067,28.176,-1579.4062675141,-1588.921186481,-1597.811106484,-1472.107876095 -gdb_11929,CC12CCC1(O2)C#C,3.30195,1.87079,1.45692,1.912,72.84,-0.2377,0.0217,0.2594,903.257,0.128203,-346.543049,-346.535225,-346.534281,-346.574793,29.82,-1599.446394938,-1608.7580009891,-1617.648548501,-1492.6092226341 -gdb_11930,CC12CCC1(O2)C#N,3.29466,1.89709,1.47165,4.3243,67.12,-0.2704,-0.001,0.2694,876.9353,0.117961,-362.647375,-362.639922,-362.638977,-362.67893,27.707,-1516.3077275281,-1524.9629591651,-1533.259883163,-1415.72932999 -gdb_11931,NC12CC1(NC2)C#N,3.23715,1.87207,1.51734,5.1219,68.01,-0.2277,0.0084,0.2361,862.9417,0.120274,-358.80137,-358.794046,-358.793101,-358.832706,27.945,-1452.065866144,-1460.801418933,-1469.098342931,-1350.989853969 -gdb_11932,NC12CC1(OC2)C#N,3.28486,1.89272,1.53814,5.7489,64.15,-0.2421,-0.0043,0.2378,842.9963,0.107372,-378.679196,-378.672006,-378.671062,-378.710441,27.13,-1387.671520073,-1395.602606324,-1403.307161826,-1293.275968712 -gdb_11933,OC12CC1(CC2)C#C,3.27469,1.80514,1.47379,1.1959,73.51,-0.2147,0.0401,0.2548,898.0695,0.128762,-346.540753,-346.532868,-346.531924,-346.572568,30.228,-1598.005634274,-1607.278962276,-1616.169509788,-1491.213015109 -gdb_11934,OC12CC1(CC2)C#N,3.2788,1.8279,1.48849,4.2714,67.68,-0.2448,0.0189,0.2637,871.2253,0.118902,-362.648614,-362.641226,-362.640282,-362.680096,27.805,-1517.0852111791,-1525.7812309011,-1534.078782408,-1416.461005484 -gdb_11935,OC12CC1(NC2)C#C,3.30217,1.83511,1.50196,1.345,70.11,-0.2091,0.0269,0.2361,872.6828,0.117393,-362.572089,-362.564316,-362.563372,-362.603903,29.466,-1469.065084954,-1477.5195137111,-1485.817065218,-1368.649212247 -gdb_11936,OC12CC1(NC2)C#N,3.32385,1.84372,1.509,4.1549,64.46,-0.2303,0.0046,0.2349,848.9048,0.107253,-378.677729,-378.670349,-378.669404,-378.709361,27.247,-1386.75096437,-1394.562823911,-1402.266751904,-1292.598258992 -gdb_11937,OC12CC1(OC2)C#C,3.3475,1.85838,1.524,2.6465,66.23,-0.2241,0.0151,0.2392,852.0319,0.104586,-382.450458,-382.442873,-382.441929,-382.482062,28.585,-1405.0114762701,-1412.6953239751,-1420.399879477,-1311.201390806 -gdb_11938,OC12CC1(OC2)C#N,3.36088,1.87254,1.53468,5.4382,60.55,-0.2509,-0.0085,0.2424,827.6868,0.094274,-398.554583,-398.547294,-398.54635,-398.586239,26.465,-1321.746679551,-1328.7270896671,-1335.838649164,-1234.346598522 -gdb_11939,CC12CC1(CC2)C=O,3.05204,1.97607,1.52846,2.8815,74.1,-0.2401,-0.0224,0.2177,896.8382,0.152913,-347.799962,-347.792046,-347.791102,-347.83189,29.83,-1760.318994741,-1771.3499754521,-1781.426514974,-1640.226322321 -gdb_11940,CC12CC1(CO2)C=O,3.25214,1.91997,1.53855,1.4868,67.12,-0.2446,-0.0298,0.2148,862.8234,0.128773,-383.716102,-383.708424,-383.70748,-383.747964,28.333,-1571.362857152,-1580.765452008,-1589.65599952,-1464.3437072381 -gdb_11941,CC12CC1(OC2)C=O,3.04031,2.03727,1.56092,2.7578,66.79,-0.2445,-0.0348,0.2097,857.5365,0.128659,-383.712234,-383.704527,-383.703583,-383.744129,28.37,-1568.9356523401,-1578.320049435,-1587.210596947,-1461.937210223 -gdb_11942,CC12CCC1(N2)C=O,3.21069,1.78056,1.47128,3.2641,70.62,-0.245,-0.0268,0.2183,915.589,0.14151,-363.842716,-363.834943,-363.833999,-363.874654,29.042,-1638.543343183,-1648.7748774281,-1658.258420945,-1524.8343198201 -gdb_11943,CC12CCC1(O2)C=O,3.28386,1.80108,1.45412,2.9483,67.27,-0.2558,-0.0381,0.2177,903.1545,0.128384,-383.722902,-383.715142,-383.714197,-383.754882,28.602,-1575.629918352,-1584.9810574701,-1593.870977473,-1468.6848145001 -gdb_11944,OC12CC1(CC2)C=O,3.21646,2.10393,1.65755,2.6125,67.05,-0.229,-0.0244,0.2047,818.8938,0.129523,-383.724104,-383.716671,-383.715727,-383.75561,28.308,-1576.3841841701,-1585.940518731,-1594.831066243,-1469.141641052 -gdb_11945,OC12CC1(NC2)C=O,3.15166,1.99596,1.54213,2.1469,64.81,-0.215,-0.0282,0.1868,840.1251,0.117721,-399.753392,-399.745829,-399.744885,-399.785127,28.083,-1446.1584964181,-1454.7440745561,-1463.041626063,-1345.4370268281 -gdb_11946,OC12CC1(OC2)C=O,3.18158,1.99768,1.5492,2.8403,60.81,-0.2356,-0.0342,0.2015,825.4611,0.104892,-419.633207,-419.625754,-419.62481,-419.664875,27.292,-1383.0122657481,-1390.778317132,-1398.482872634,-1288.986317188 -gdb_11947,CC12CC1(CO)CC2,3.27631,1.59298,1.32638,1.5628,75.96,-0.2434,0.0726,0.316,1019.0209,0.17643,-348.977033,-348.968436,-348.967492,-349.009895,32.412,-1871.0900209661,-1883.4707735361,-1894.733305068,-1738.21248018 -gdb_11948,CC12CC1(CO)CO2,3.5506,1.54285,1.33386,1.6207,68.19,-0.2317,0.07,0.3017,983.937,0.152508,-384.896105,-384.887808,-384.886864,-384.928764,30.866,-1683.973739765,-1694.7650120381,-1704.84155156,-1564.0837527521 -gdb_11949,CC12CC1(CO)OC2,3.50334,1.59915,1.3636,2.292,68.21,-0.2346,0.0619,0.2965,973.256,0.152614,-384.895382,-384.887074,-384.88613,-384.928204,30.786,-1683.520050758,-1694.304420432,-1704.380959954,-1563.7323477121 -gdb_11950,CC12CCC1(CO)N2,3.01543,1.89194,1.43139,1.0361,71.86,-0.2151,0.0562,0.2712,943.5877,0.165228,-365.020297,-365.011866,-365.010922,-365.05281,31.748,-1749.6343989981,-1761.2301378091,-1771.899673336,-1622.9152315381 -gdb_11951,CC12CCC1(CO)O2,3.38566,1.67371,1.34688,2.1511,68.14,-0.2495,0.074,0.3235,971.573,0.152334,-384.90878,-384.90046,-384.899516,-384.941506,30.99,-1691.9274163401,-1702.7042559061,-1712.780795428,-1572.0794724301 -gdb_11952,CCC12CC1(C)CC2,3.23282,1.57307,1.31418,0.3151,82.8,-0.235,0.0866,0.3217,1072.7199,0.199834,-313.057892,-313.049071,-313.048127,-313.090885,33.729,-2058.163004046,-2072.1809275971,-2084.629451139,-1912.2527288391 -gdb_11953,CCC12CC1(C)CO2,3.44019,1.59251,1.35924,1.6975,75.64,-0.224,0.0833,0.3073,1023.4828,0.175783,-348.975645,-348.967041,-348.966097,-349.008523,32.256,-1870.219038474,-1882.5953984811,-1893.857930013,-1737.3515378321 -gdb_11954,CCC12CC1(C)OC2,3.50279,1.53628,1.32738,1.7906,75.4,-0.2237,0.0792,0.3029,1036.3312,0.175686,-348.975313,-348.966701,-348.965757,-349.008265,32.289,-1870.0107054861,-1882.3820454211,-1893.644576953,-1737.1896405101 -gdb_11955,CCC12CC1(O)CC2,3.30705,1.59314,1.33359,1.031,75.47,-0.2383,0.0814,0.3198,1023.4306,0.176275,-348.981054,-348.972513,-348.971569,-349.013825,32.547,-1873.613234655,-1886.0291277291,-1897.291659261,-1740.6785905501 -gdb_11956,CCC12CC1(O)CO2,3.52717,1.60689,1.3731,1.9584,68.5,-0.2261,0.073,0.299,976.0133,0.152145,-384.89694,-384.888632,-384.887688,-384.929604,31.083,-1684.49770978,-1695.282079454,-1705.358618976,-1564.610860312 -gdb_11957,CCC12CCC1(C)O2,3.35675,1.64793,1.33134,1.766,75.55,-0.2369,0.0873,0.3243,1026.7142,0.175449,-348.988411,-348.979739,-348.978795,-349.021346,32.529,-1878.229818368,-1890.5635077631,-1901.826039295,-1745.3980857391 -gdb_11958,COC12CC1(C)CC2,3.26064,1.71574,1.40794,0.7573,76.07,-0.2384,0.0964,0.3349,992.8107,0.175896,-348.971628,-348.963039,-348.962095,-349.004422,32.171,-1867.698334821,-1880.084107463,-1891.346638995,-1734.778123423 -gdb_11959,COC12CC1(C)OC2,3.53436,1.6693,1.41946,1.874,68.83,-0.2276,0.0787,0.3063,957.7467,0.151657,-384.886863,-384.878464,-384.87752,-384.919608,30.778,-1678.1743015871,-1688.9015679421,-1698.978107464,-1558.338280348 -gdb_11960,COC12CC1(O)CC2,3.44788,1.68601,1.40148,1.8362,68.73,-0.2227,0.0781,0.3007,954.2446,0.151976,-384.891617,-384.883145,-384.882201,-384.924464,31.175,-1681.1574793731,-1691.8389375711,-1701.915477093,-1561.385464052 -gdb_11961,OCC12CC1(O)CC2,3.3494,1.61617,1.34735,0.766,68.63,-0.2452,0.0705,0.3156,969.3151,0.15281,-384.900354,-384.892007,-384.891063,-384.933061,31.268,-1686.6400255061,-1697.3999223291,-1707.476461851,-1566.780158925 -gdb_11962,OCC12CC1(O)CO2,3.58753,1.6128,1.37504,2.4721,61.16,-0.2356,0.0599,0.2955,926.7851,0.128939,-420.816547,-420.808523,-420.807579,-420.849175,29.629,-1497.7171458941,-1506.9019951271,-1515.792542639,-1390.922644202 -gdb_11963,CC1(CCC12CC2)C,2.67558,1.90624,1.68392,0.1259,81.65,-0.2607,0.0851,0.3458,954.6655,0.199449,-313.055637,-313.047005,-313.04606,-313.088078,34.049,-2056.747971251,-2070.8844940031,-2083.332390036,-1910.491311076 -gdb_11964,CC1(C)CCC11CO1,2.72653,1.95855,1.71302,1.7049,74.4,-0.2535,0.0821,0.3356,911.535,0.175478,-348.982988,-348.974546,-348.973602,-349.015328,32.46,-1874.826837061,-1887.304853526,-1898.567385058,-1741.6217365771 -gdb_11965,CC1(COC12CC2)C,2.79694,1.90683,1.72894,1.7032,74.52,-0.2235,0.0799,0.3034,914.4775,0.17535,-348.978148,-348.969638,-348.968694,-349.011003,32.544,-1871.789693501,-1884.225039354,-1895.487570886,-1738.9077601521 -gdb_11966,CC1(C2(CC2)CO1)C,2.82843,1.88765,1.72135,1.6414,74.47,-0.2378,0.0822,0.32,915.3005,0.175397,-348.982038,-348.973552,-348.972608,-349.014478,32.552,-1874.230703511,-1886.68110958,-1897.943641112,-1741.088353927 -gdb_11967,CC1(C)OCC11CN1,2.85565,1.91915,1.73784,1.964,70.89,-0.2423,0.0665,0.3088,890.6122,0.164186,-365.023666,-365.015324,-365.01438,-365.056018,31.652,-1751.748476819,-1763.400063931,-1774.069599458,-1624.92828041 -gdb_11968,CC1(C)OCC11CO1,2.89022,1.9358,1.74717,1.6694,67.37,-0.2496,0.0803,0.3299,873.1768,0.151351,-384.907018,-384.898721,-384.897777,-384.939408,30.955,-1690.8217454821,-1701.613017755,-1711.689557277,-1570.762958548 -gdb_11969,CC1(O)CCC11CC1,2.74453,1.97437,1.7144,1.3553,75.02,-0.2482,0.075,0.3232,906.3133,0.175827,-348.985069,-348.976664,-348.97572,-349.017202,32.94,-1876.13268329,-1888.633917588,-1899.89644912,-1742.797688443 -gdb_11970,CC1(O)CCC11CN1,2.77332,2.02372,1.73439,2.8023,71.38,-0.2336,0.0654,0.299,879.9091,0.164661,-365.02804,-365.019742,-365.018798,-365.060169,32.021,-1754.493201185,-1766.172398693,-1776.84193422,-1627.533070269 -gdb_11971,CC1(O)CCC11CO1,2.82277,2.00543,1.72192,3.0249,67.72,-0.2548,0.0655,0.3203,869.9503,0.151755,-384.906303,-384.898143,-384.897199,-384.938336,31.307,-1690.373076547,-1701.250317553,-1711.326857075,-1570.0902689 -gdb_11972,CC1(O)COC11CC1,2.87066,1.97166,1.75119,2.4142,67.89,-0.2267,0.0665,0.2931,868.0129,0.151644,-384.904857,-384.896617,-384.895673,-384.93706,31.46,-1689.465698533,-1700.292738819,-1710.369278341,-1569.289567416 -gdb_11973,CC1(C)C2CC2C1=O,2.62234,2.23374,1.73544,3.0902,71.94,-0.233,-0.0078,0.2251,862.0264,0.15271,-347.803586,-347.795605,-347.794661,-347.835362,30.488,-1762.593087357,-1773.5832799831,-1783.659819505,-1642.405033569 -gdb_11974,CC1(C)C2CN2C1=O,2.72417,2.21999,1.79201,3.7974,67.72,-0.241,-0.0095,0.2315,835.8424,0.141157,-363.849634,-363.841778,-363.840833,-363.881321,29.574,-1642.884450445,-1653.063901443,-1662.546817451,-1529.0179223231 -gdb_11975,CC1(C)C2NC2C1=O,2.63096,2.27851,1.75192,3.5842,68.53,-0.2326,-0.0167,0.2159,840.3028,0.140987,-363.837385,-363.829485,-363.828541,-363.869122,29.851,-1635.198092704,-1645.349933306,-1654.833476823,-1521.3629400321 -gdb_11976,CC1(C)C2OC2C1=O,2.64687,2.29961,1.76708,2.7793,64.48,-0.2398,-0.0288,0.211,821.5632,0.128139,-383.718579,-383.710743,-383.709799,-383.750341,29.127,-1572.917196945,-1582.220645379,-1591.111192891,-1465.835296131 -gdb_11977,CC1(C)N2CC2C1=O,2.59323,2.36657,1.77499,1.9837,68.69,-0.2389,-0.0213,0.2176,832.7487,0.140797,-363.841656,-363.833764,-363.83282,-363.87342,29.721,-1637.878183643,-1648.035044317,-1657.518587834,-1524.059973714 -gdb_11978,CC1(O)C2CC2C1=O,2.68595,2.31197,1.74355,2.4149,65.01,-0.235,-0.015,0.22,819.2511,0.128945,-383.728788,-383.721033,-383.720089,-383.760439,29.361,-1579.3234363261,-1588.677712989,-1597.568260501,-1472.171882013 -gdb_11979,CC1(O)C2CN2C1=N,2.7566,2.29151,1.7911,1.9213,65.76,-0.2466,0.0001,0.2467,810.8014,0.129599,-379.875932,-379.868191,-379.867247,-379.907483,29.349,-1510.782510783,-1520.144945063,-1529.035492575,-1403.208015404 -gdb_11980,CC1(O)C2CN2C1=O,2.77098,2.29522,1.79792,3.3562,60.83,-0.2403,-0.0187,0.2216,794.7386,0.117277,-399.772219,-399.764568,-399.763624,-399.803763,28.528,-1457.9726083611,-1466.502965707,-1474.800517214,-1357.131284552 -gdb_11981,CC1(O)C2NC2C1=O,2.68639,2.35822,1.76408,2.4571,61.55,-0.2362,-0.0235,0.2126,797.5284,0.1172,-399.761991,-399.754306,-399.753361,-399.793618,28.743,-1451.5544463091,-1460.063468349,-1468.360392347,-1350.765205747 -gdb_11982,CC1(O)C2OC2C1=O,2.69473,2.38017,1.78449,1.4187,57.64,-0.2422,-0.035,0.2073,778.7019,0.10444,-419.642631,-419.635046,-419.634102,-419.674209,27.958,-1388.9259105641,-1396.60913076,-1404.313686262,-1294.8434861941 -gdb_11983,CC1(C)C(O)C2CN12,2.60828,2.19603,1.81871,1.818,70.85,-0.2319,0.0657,0.2975,860.0229,0.164085,-365.019369,-365.010976,-365.010031,-365.051401,32.251,-1749.052070646,-1760.6716547991,-1771.340562817,-1622.031071357 -gdb_11984,CC1(C)C2CC2C1O,2.61268,2.09551,1.75198,1.31,74.18,-0.2454,0.0708,0.3162,893.2256,0.176126,-348.979563,-348.971192,-348.970248,-349.011446,32.868,-1872.677618736,-1885.20018834,-1896.462719872,-1739.185746639 -gdb_11985,CC1(C)C2NC2C1O,2.69556,2.10335,1.7943,2.6039,70.56,-0.2362,0.0773,0.3136,865.6191,0.16513,-365.022491,-365.014446,-365.013502,-365.054134,31.653,-1751.011153744,-1762.8491110291,-1773.518646556,-1623.746053454 -gdb_11986,CC1(C)C2OC2C1O,2.70827,2.12161,1.80655,1.8629,66.6,-0.2472,0.0764,0.3236,848.0408,0.152162,-384.904654,-384.896608,-384.895664,-384.9364,31.072,-1689.3383142061,-1700.2870912381,-1710.36363076,-1568.875411476 -gdb_11987,CC1(O)C2CC2C1O,2.6516,2.13731,1.77017,1.3948,67.08,-0.2474,0.0727,0.3202,850.7428,0.152425,-384.90716,-384.899012,-384.898068,-384.938893,31.767,-1690.91085176,-1701.795622874,-1711.872162396,-1570.439791413 -gdb_11988,CC1(O)C2NC2C1O,2.74169,2.14279,1.81346,3.1583,63.43,-0.2378,0.0689,0.3067,823.1843,0.141353,-400.94864,-400.940818,-400.939874,-400.980133,30.568,-1568.335753736,-1578.535912531,-1588.019456048,-1454.091465196 -gdb_11989,CC1(O)C2OC2C1O,2.74877,2.16613,1.81647,0.8328,59.51,-0.2417,0.0666,0.3083,806.5434,0.128334,-420.830623,-420.822794,-420.821849,-420.862212,30.016,-1506.5499625781,-1515.857176066,-1524.747096069,-1399.1034790351 -gdb_11990,CC1C2CC2C1(C)C,2.49332,2.07527,1.70477,0.2207,81.19,-0.249,0.0859,0.3349,944.9391,0.199704,-313.052029,-313.043459,-313.042514,-313.083995,34.104,-2054.483918779,-2068.659347089,-2081.107243122,-1907.9291918291 -gdb_11991,CC1C2CC2C1(C)O,2.53827,2.11658,1.71284,1.173,74.09,-0.2411,0.0738,0.315,903.0004,0.175642,-348.979692,-348.971266,-348.970322,-349.011602,33.167,-1872.7585673971,-1885.2466240061,-1896.509155538,-1739.283638043 -gdb_11992,CC1C2NC2C1(C)O,2.59787,2.13527,1.74691,0.5985,70.82,-0.2281,0.0761,0.3042,876.9725,0.164389,-365.019658,-365.011396,-365.010451,-365.051443,32.325,-1749.233420747,-1760.935208579,-1771.604116597,-1622.057426735 -gdb_11993,CC1C2OC2C1(C)C,2.58559,2.10599,1.75424,1.7554,73.91,-0.2483,0.0886,0.3369,899.2715,0.175203,-348.977002,-348.968533,-348.967589,-349.009061,32.728,-1871.0705681871,-1883.531641909,-1894.794173441,-1737.689137674 -gdb_11994,CC1C2OC2C1(C)O,2.63218,2.1487,1.76424,1.821,66.82,-0.2516,0.0688,0.3204,857.2805,0.151424,-384.903348,-384.895096,-384.894152,-384.935237,31.666,-1688.5187874521,-1699.33829763,-1709.414837152,-1568.145618509 -gdb_11995,CC1N2CC2C1(C)C,2.61951,2.05925,1.73061,1.6051,77.45,-0.2248,0.0809,0.3056,919.959,0.187865,-329.090626,-329.082084,-329.08114,-329.122649,33.382,-1930.099712308,-1943.403530617,-1955.259058154,-1789.958127338 -gdb_11996,CC1N2CC2C1(C)O,2.67089,2.0993,1.73865,2.5697,70.4,-0.2239,0.0673,0.2912,878.0115,0.1641,-365.016922,-365.008637,-365.007693,-365.048713,32.284,-1747.516556123,-1759.2039112481,-1769.873446775,-1620.344327165 -gdb_11997,CC1(C)C=CC2CC12,3.20863,1.97799,1.74869,0.1954,79.37,-0.2254,0.0236,0.249,882.1765,0.17765,-311.873696,-311.866065,-311.865121,-311.904778,31.014,-1942.920976196,-1955.9085299691,-1967.171061501,-1809.1824930621 -gdb_11998,CC1(C)C=CC2NC12,3.24415,2.01679,1.77332,1.4521,75.85,-0.23,0.0162,0.2461,858.0025,0.166225,-327.913116,-327.9056,-327.904656,-327.944148,30.208,-1819.053209632,-1831.2237466871,-1841.893282214,-1691.660725015 -gdb_11999,CC1(C)C=CC2OC12,3.28313,2.03646,1.79558,1.8054,71.64,-0.2447,0.0021,0.2468,837.3811,0.153415,-347.797052,-347.789592,-347.788648,-347.828104,29.502,-1758.4929435511,-1769.8100683661,-1779.886607888,-1637.8505732471 -gdb_12000,CC1(O)C=CC2CC12,3.30379,2.00995,1.77155,1.1429,72.34,-0.2328,0.0128,0.2455,838.8866,0.153685,-347.800444,-347.79292,-347.791976,-347.831525,30.055,-1760.6214540791,-1771.898418318,-1781.97495784,-1639.997281536 -gdb_12001,CC1(O)C=CC2NC12,3.33461,2.04989,1.79766,0.3676,68.74,-0.2352,0.0065,0.2417,814.7537,0.142229,-363.839405,-363.831976,-363.831032,-363.870471,29.28,-1636.4656608841,-1646.913058225,-1656.396601742,-1522.209449673 -gdb_12002,CC1(O)C=CC2OC12,3.37277,2.07102,1.82068,1.8866,64.52,-0.2485,-0.0075,0.2409,794.2784,0.129457,-383.721976,-383.71463,-383.713685,-383.753023,28.544,-1575.048845018,-1584.659772862,-1593.549692865,-1467.518275269 -gdb_12003,CC1(C)CCC2CC12,3.00198,1.94352,1.68649,0.1574,80.5,-0.2611,0.0825,0.3436,926.8605,0.201559,-313.083388,-313.075451,-313.074507,-313.114742,32.457,-2074.16197351,-2088.734615017,-2101.183138559,-1927.223211052 -gdb_12004,CC1(C)CCC2OC12,3.10255,1.98155,1.72732,1.778,73.3,-0.2542,0.0838,0.338,883.2429,0.177401,-349.011613,-349.003832,-349.002888,-349.042983,30.929,-1892.7892821861,-1905.6820821001,-1916.944613632,-1758.9754979721 -gdb_12005,CC1(C)CCN2CC12,3.12214,1.95181,1.71506,1.5086,76.86,-0.2261,0.0786,0.3047,900.9191,0.189789,-329.11961,-329.111764,-329.110819,-329.150958,31.593,-1948.2874331641,-1962.0279977371,-1973.882897765,-1807.7222796191 -gdb_12006,CC1(C)COC2CC12,3.119,1.98572,1.73601,1.4087,73.19,-0.2267,0.0838,0.3105,880.1328,0.177339,-348.998873,-348.991103,-348.990159,-349.030208,31.033,-1884.794817526,-1897.6945200391,-1908.957051571,-1750.9590704971 -gdb_12007,CC1(C)OCC2CC12,3.14223,2.03246,1.77656,1.4378,73.85,-0.2442,0.085,0.3292,871.1684,0.177373,-349.010217,-349.002479,-349.001535,-349.041463,31.014,-1891.913279622,-1904.833062423,-1916.095593955,-1758.0216842921 -gdb_12008,CC1(C)OCC2NC12,3.17699,2.05206,1.79344,2.7173,70.77,-0.2365,0.0745,0.311,851.2706,0.165733,-365.049694,-365.041986,-365.041042,-365.081055,30.309,-1768.081281071,-1780.130708889,-1790.800244416,-1640.639223243 -gdb_12009,CC1(C)OCC2OC12,3.21916,2.06621,1.81217,2.1403,66.86,-0.251,0.0868,0.3378,831.9533,0.152815,-384.933448,-384.925779,-384.924835,-384.964883,29.6,-1707.4068083521,-1718.592156277,-1728.668695799,-1586.748750323 -gdb_12010,CC1(O)CCC2CC12,3.10622,1.98104,1.7132,1.2074,73.61,-0.2583,0.0729,0.3312,881.9664,0.17789,-349.011971,-349.004251,-349.003307,-349.043189,31.339,-1893.0139304081,-1905.945008371,-1917.207539903,-1759.104764826 -gdb_12011,CC1(O)CCC2NC12,3.16176,2.00783,1.73936,0.2408,70.25,-0.2345,0.0772,0.3117,857.6669,0.166418,-365.055121,-365.047452,-365.046508,-365.086387,30.63,-1771.486772414,-1783.560673083,-1794.23020861,-1643.985101231 -gdb_12012,CC1(O)CCC2OC12,3.20908,2.01745,1.75686,1.7617,66.37,-0.2564,0.0702,0.3266,838.6912,0.153444,-384.939113,-384.931456,-384.930511,-384.970481,29.963,-1710.9616468371,-1722.15452487,-1732.230436883,-1590.261545705 -gdb_12013,CC1(O)CCN2CC12,3.23172,1.98736,1.74141,2.7482,70.01,-0.2287,0.0659,0.2946,856.7408,0.16622,-365.04713,-365.039553,-365.038609,-365.078263,30.411,-1766.472347995,-1778.603979492,-1789.273515019,-1638.887218115 -gdb_12014,CC1(O)COC2CC12,3.23182,2.00409,1.75679,1.9428,66.31,-0.228,0.0668,0.2948,838.9731,0.153538,-384.925007,-384.917448,-384.916503,-384.956199,29.944,-1702.110004883,-1713.364378798,-1723.440290811,-1581.299462167 -gdb_12015,CC1(C)CC1C1CC1,3.74174,1.2294,1.17532,0.1161,83.3,-0.2401,0.0897,0.3298,1178.1239,0.199274,-313.05194,-313.042895,-313.041951,-313.085521,34.516,-2054.428070478,-2068.305432013,-2080.753955555,-1908.8867705631 -gdb_12016,CC1(C)CC1C1CO1,4.26639,1.37327,1.23838,1.5876,75.59,-0.256,0.0871,0.3431,1065.7689,0.175724,-348.976504,-348.967892,-348.966948,-349.009233,32.51,-1870.758068705,-1883.1294086401,-1894.391940172,-1737.7970692221 -gdb_12017,CC1(C)CC1N1CC1,3.86354,1.30811,1.24694,1.017,80.62,-0.2304,0.0914,0.3218,1112.701,0.187468,-329.08782,-329.079027,-329.078083,-329.120803,33.461,-1928.3389220541,-1941.4852356041,-1953.340763141,-1788.7997457241 -gdb_12018,CC1(CN1C2CC2)C,3.75256,1.33024,1.2731,1.1335,80.27,-0.2221,0.0869,0.309,1103.7353,0.187227,-329.089652,-329.080797,-329.079852,-329.122761,33.739,-1929.488518542,-1942.5959265341,-1954.450826562,-1790.0284083461 -gdb_12019,CC1(C)NC1C1CN1,4.37089,1.37717,1.23563,2.8519,75.51,-0.2308,0.0702,0.301,1064.4645,0.177488,-345.140788,-345.132269,-345.131325,-345.173367,32.27,-1812.972647422,-1825.4017181851,-1836.664249717,-1679.557331423 -gdb_12020,CC1(C)NC1C1CO1,4.0509,1.22835,1.17234,2.7179,72.38,-0.242,0.0724,0.3144,1118.6554,0.163983,-365.019367,-365.010699,-365.009755,-365.052663,31.962,-1749.050815628,-1760.497834806,-1771.167370333,-1622.822987715 -gdb_12021,CC1(C)OC1C1CC1,4.12481,1.21303,1.16454,1.8177,76.21,-0.2508,0.0898,0.3406,1153.1116,0.174995,-348.9838,-348.974888,-348.973944,-349.017294,33.122,-1875.336374369,-1887.5194616041,-1898.781993136,-1742.855419271 -gdb_12022,CC1(C)OC1C1CN1,4.49494,1.40176,1.2498,1.9741,71.7,-0.2426,0.0894,0.3319,1040.6191,0.164553,-365.025191,-365.016699,-365.015755,-365.057803,31.682,-1752.7054280441,-1764.262888806,-1774.932424333,-1626.048383975 -gdb_12023,CC1(C)OC1C1CO1,4.42132,1.44287,1.2759,1.937,68.62,-0.2606,0.0773,0.338,1011.4188,0.151472,-384.904555,-384.896126,-384.895182,-384.93725,31.023,-1689.2761908151,-1699.9846319,-1710.061171422,-1569.408794126 -gdb_12024,CC1(O)CC1C1CC1,3.85127,1.24245,1.18111,1.3308,76.15,-0.2446,0.0779,0.3225,1129.5769,0.175566,-348.976734,-348.967993,-348.967049,-349.009895,33.393,-1870.9023957751,-1883.192787049,-1894.455318581,-1738.21248018 -gdb_12025,CC1(O)CC1C1CO1,4.34428,1.39285,1.25528,0.8038,68.24,-0.249,0.079,0.328,1011.805,0.151962,-384.901565,-384.893235,-384.892291,-384.934026,31.408,-1687.3999389051,-1698.170503381,-1708.247042903,-1567.38570511 -gdb_12026,CC1(O)CC1N1CC1,3.9671,1.32474,1.2559,0.5363,73.35,-0.2311,0.0813,0.3123,1063.388,0.163736,-365.012404,-365.003867,-365.002922,-365.045191,32.377,-1744.6814704611,-1756.210693318,-1766.879601336,-1618.134240467 -gdb_12027,CC1(CC2CC12)C#C,3.68386,1.71468,1.50954,0.5972,77.32,-0.248,0.0561,0.3042,916.4991,0.152718,-310.60685,-310.599017,-310.598073,-310.638366,30.913,-1775.815329496,-1786.8990209631,-1796.975560485,-1655.7201470401 -gdb_12028,CC1(CC2CC12)C#N,3.68979,1.73443,1.5242,3.999,71.86,-0.2762,0.0374,0.3135,890.5879,0.142546,-326.715846,-326.708366,-326.707422,-326.747215,28.761,-1695.607129116,-1706.0231510071,-1715.506694524,-1581.797076804 -gdb_12029,CC1(CC2CN12)C#C,3.76615,1.77065,1.56308,1.7884,73.89,-0.2354,0.042,0.2774,882.0598,0.140906,-326.64293,-326.635231,-326.634287,-326.674327,30.1,-1649.851682872,-1660.130280292,-1669.613823809,-1536.0592008121 -gdb_12030,CC1(CC2CN12)C#N,3.77172,1.79155,1.57877,4.8393,68.43,-0.2559,0.022,0.2779,856.5857,0.130623,-342.750389,-342.743028,-342.742083,-342.781642,28.029,-1568.679001159,-1578.280516368,-1587.170436371,-1461.17353177 -gdb_12031,CC1(CC2NC12)C#C,3.76627,1.72598,1.52325,1.4435,73.98,-0.2338,0.0533,0.287,892.8378,0.141283,-326.646656,-326.638962,-326.638018,-326.678082,30.147,-1652.189781406,-1662.471516371,-1671.955059888,-1538.4154971071 -gdb_12032,CC1(CC2NC12)C#N,3.77153,1.74614,1.53842,3.5958,68.59,-0.251,0.0339,0.2849,866.8676,0.131118,-342.755254,-342.74793,-342.746985,-342.786503,27.987,-1571.731832444,-1581.356565486,-1590.246485489,-1464.223853019 -gdb_12033,CC1(CC2OC12)C#C,3.8039,1.73612,1.53274,1.278,69.99,-0.2529,0.0448,0.2977,873.3228,0.128451,-346.530745,-346.523128,-346.522184,-346.562174,29.408,-1591.7255242021,-1601.167024616,-1610.057572128,-1484.6906865631 -gdb_12034,CC1(CC2OC12)C#N,3.81621,1.75386,1.54647,2.5511,64.71,-0.2779,0.0244,0.3024,847.9982,0.118242,-362.638281,-362.631029,-362.630085,-362.669531,27.275,-1510.6011606821,-1519.3825216281,-1527.680073135,-1409.831372899 -gdb_12035,CC1(CN2CC12)C#N,3.80408,1.75211,1.52253,4.2687,68.24,-0.2551,0.0277,0.2828,870.5603,0.130954,-342.750298,-342.742965,-342.742021,-342.781579,27.796,-1568.62189784,-1578.2409833011,-1587.131530813,-1461.133998703 -gdb_12036,CC1(NC2CC12)C#N,3.7556,1.79365,1.55444,3.082,68.64,-0.2368,0.0195,0.2563,861.6485,0.130856,-342.749946,-342.742583,-342.741639,-342.781196,28.246,-1568.401014672,-1578.0012748631,-1586.891822375,-1460.893662756 -gdb_12037,CC1(OC2CC12)C#C,3.88724,1.78361,1.55589,1.6527,70.18,-0.2409,0.0288,0.2697,867.7041,0.128262,-346.523989,-346.516391,-346.515447,-346.555345,29.512,-1587.486073398,-1596.939496483,-1605.830043995,-1480.405427602 -gdb_12038,CC1(OC2CC12)C#N,3.8866,1.80708,1.57129,4.1306,64.85,-0.264,0.0088,0.2729,842.3993,0.117944,-362.630264,-362.623008,-362.622064,-362.661459,27.46,-1505.5704210291,-1514.349271939,-1522.646823446,-1404.766120251 -gdb_12039,NC1(CC2CC12)C#N,3.85499,1.72194,1.54062,2.9298,68.75,-0.2657,0.0283,0.294,867.6635,0.131675,-342.761235,-342.75387,-342.752926,-342.792545,28.267,-1575.484963773,-1585.0839689461,-1593.974516458,-1468.015262397 -gdb_12040,NC1(CC2NC12)C#N,3.91824,1.74626,1.55806,4.2654,65.12,-0.2468,0.022,0.2688,842.3476,0.120264,-358.799296,-358.792173,-358.791229,-358.830349,27.427,-1450.764412478,-1459.626094576,-1467.923646083,-1349.510815256 -gdb_12041,NC1(CC2OC12)C#N,3.96158,1.75447,1.5658,2.8262,61.31,-0.2572,0.0131,0.2703,823.909,0.107353,-378.681403,-378.674344,-378.673399,-378.712465,26.743,-1389.056432436,-1397.069722366,-1404.773650359,-1294.546046928 -gdb_12042,NC1(CN2CC12)C#N,3.97845,1.73762,1.53725,3.3107,65.23,-0.252,0.0159,0.2679,848.1231,0.119967,-358.795299,-358.788053,-358.787109,-358.826552,27.356,-1448.256259005,-1457.040757496,-1465.338309003,-1347.128163583 -gdb_12043,OC1(CC2CC12)C#C,3.96481,1.70954,1.53121,1.147,70.44,-0.252,0.0339,0.286,875.0489,0.129024,-346.533467,-346.525863,-346.524919,-346.564885,29.672,-1593.4336037,-1602.8832617311,-1611.773809243,-1486.3918634621 -gdb_12044,OC1(CC2CC12)C#N,3.95608,1.73023,1.54713,3.2632,65.11,-0.2799,0.0139,0.2938,849.396,0.118801,-362.640116,-362.632902,-362.631958,-362.671326,27.532,-1511.752639697,-1520.5578459851,-1528.855397492,-1410.9577515541 -gdb_12045,OC1(CC2NC12)C#C,3.96673,1.73475,1.54345,2.2315,66.98,-0.2337,0.0299,0.2636,853.0498,0.117401,-362.568125,-362.560604,-362.55966,-362.599509,28.99,-1466.577639278,-1475.190200303,-1483.48775181,-1365.8919377011 -gdb_12046,OC1(CC2NC12)C#N,4.07794,1.74673,1.56847,5.1273,61.4,-0.2653,0.0145,0.2797,822.9829,0.107663,-378.679557,-378.672708,-378.671764,-378.71042,26.33,-1387.898050822,-1396.0431176421,-1403.747673144,-1293.2627910231 -gdb_12047,OC1(CC2OC12)C#C,4.00495,1.74507,1.55368,2.8701,63.06,-0.2514,0.0212,0.2726,833.7265,0.104564,-382.451861,-382.444417,-382.443472,-382.483251,28.25,-1405.8918713971,-1413.664197871,-1421.368125864,-1311.9474990071 -gdb_12048,OC1(CC2OC12)C#N,3.99853,1.76677,1.57006,2.2029,57.9,-0.2778,0.0001,0.2779,808.4068,0.094226,-398.556971,-398.549907,-398.548962,-398.58814,26.182,-1323.245171043,-1330.3667706841,-1337.477702672,-1235.539493131 -gdb_12049,OC1(CN2CC12)C#C,4.0647,1.72216,1.53578,1.8295,66.81,-0.2436,0.0216,0.2652,854.7735,0.117493,-362.569342,-362.561913,-362.560969,-362.600637,28.634,-1467.341317731,-1476.011609584,-1484.309161091,-1366.5997678531 -gdb_12050,OC1(CN2CC12)C#N,4.09108,1.74506,1.54426,3.1053,61.7,-0.2602,0.0008,0.261,829.765,0.107033,-378.673937,-378.666836,-378.665892,-378.705083,26.654,-1384.3714502421,-1392.358384794,-1400.062940296,-1289.91377549 -gdb_12051,CC1(CC2CC12)C=O,3.37867,1.84007,1.52752,2.4068,71.84,-0.2493,-0.0211,0.2281,896.0922,0.152874,-347.786636,-347.778889,-347.777945,-347.818528,29.529,-1751.956809807,-1763.0938395391,-1773.170379061,-1631.8415470631 -gdb_12052,CC1(CC2CN12)C=O,3.57649,1.84301,1.56802,2.7527,68.09,-0.2437,-0.0247,0.219,866.9394,0.14114,-363.82503,-363.81739,-363.816446,-363.856889,28.758,-1627.4452190091,-1637.760211951,-1647.243755468,-1513.6866224351 -gdb_12053,CC1(CC2NC12)C=O,3.45441,1.84908,1.5377,2.0808,68.48,-0.2392,-0.0252,0.2141,873.2631,0.14145,-363.825639,-363.818033,-363.817089,-363.857435,28.759,-1627.82737199,-1638.1637002381,-1647.647243755,-1514.0292423491 -gdb_12054,CC1(CC2OC12)C=O,3.47219,1.86645,1.54718,0.9217,64.5,-0.256,-0.0332,0.2228,853.55,0.128603,-383.709027,-383.701493,-383.700549,-383.740822,28.07,-1566.923230977,-1576.4161871291,-1585.306734641,-1459.86203796 -gdb_12055,CC1(CN2CC12)C=O,3.49589,1.84408,1.52521,3.4592,68.04,-0.2417,-0.0296,0.2121,877.7258,0.141235,-363.821461,-363.813816,-363.812872,-363.85341,28.603,-1625.205639388,-1635.517494785,-1645.001038302,-1511.503518624 -gdb_12056,CC1(OC2CC12)C=O,4.13691,1.66635,1.53172,2.6912,64.65,-0.2406,-0.0323,0.2082,871.2664,0.128279,-383.705349,-383.697718,-383.696773,-383.737406,28.358,-1564.6152528751,-1574.047340654,-1582.937260657,-1457.718467216 -gdb_12057,OC1(CC2CC12)C=O,4.41481,1.60647,1.49331,2.5079,65.31,-0.2662,-0.0359,0.2303,878.148,0.129782,-383.719582,-383.712352,-383.711408,-383.750969,27.789,-1573.5465884721,-1583.23030736,-1592.120854872,-1466.229371783 -gdb_12058,OC1(CC2NC12)C=O,3.61533,1.89284,1.57969,2.9504,61.15,-0.2507,-0.0314,0.2193,823.7364,0.118164,-399.755561,-399.748412,-399.747468,-399.786933,27.141,-1447.519563439,-1456.364930303,-1464.66248181,-1346.570308082 -gdb_12059,OC1(CC2OC12)C=O,4.55055,1.61886,1.50379,2.9867,58.3,-0.2579,-0.0471,0.2108,839.5593,0.105343,-419.636223,-419.629225,-419.628281,-419.667422,26.35,-1384.904832892,-1392.956400871,-1400.660956373,-1290.584582611 -gdb_12060,OC1(CN2CC12)C=O,4.59329,1.61299,1.49094,0.8581,61.78,-0.2563,-0.0449,0.2115,858.5176,0.118227,-399.755077,-399.748021,-399.747077,-399.786312,26.787,-1447.2158490831,-1456.119574284,-1464.417125791,-1346.180624993 -gdb_12061,CC1(CO)CC2CC12,3.87654,1.5597,1.41282,1.5284,74.36,-0.2507,0.0747,0.3255,971.8108,0.176603,-348.971849,-348.963545,-348.962601,-349.003988,32.138,-1867.8370143101,-1880.401627017,-1891.664158549,-1734.505784517 -gdb_12062,CC1(CO)CC2CN12,3.93682,1.6175,1.46276,0.6568,70.71,-0.2296,0.0716,0.3011,934.1636,0.164997,-365.012368,-365.004212,-365.003268,-365.044378,31.306,-1744.658880137,-1756.427183923,-1767.09671945,-1617.62407565 -gdb_12063,CC1(CO)CC2NC12,3.93902,1.5722,1.42363,2.8064,71.13,-0.2255,0.0736,0.299,947.9184,0.165207,-365.010551,-365.002383,-365.001439,-365.04261,31.361,-1743.5186962841,-1755.279469962,-1765.949005489,-1616.514639738 -gdb_12064,CC1(CO)CC2OC12,3.98001,1.57677,1.42907,2.7965,67.06,-0.2505,0.0683,0.3187,928.5681,0.152356,-384.894491,-384.886399,-384.885455,-384.926557,30.647,-1682.9609402391,-1693.880851857,-1703.957391379,-1562.698840389 -gdb_12065,CC1(CO)CN2CC12,3.96235,1.57717,1.42077,1.7939,70.57,-0.2292,0.0685,0.2977,949.27,0.165151,-365.008823,-365.000657,-364.999713,-365.040913,31.143,-1742.4343607321,-1754.196389428,-1764.865924955,-1615.449756965 -gdb_12066,CC1(CO)OC2CC12,3.96717,1.67264,1.49897,2.3566,66.98,-0.2392,0.0751,0.3143,905.952,0.152905,-384.896855,-384.889057,-384.888113,-384.928529,30.279,-1684.4443715151,-1695.548770779,-1705.625310301,-1563.9362881371 -gdb_12067,CCC1(C)CC2CC12,3.36858,1.59935,1.43454,0.2004,81.26,-0.2483,0.0875,0.3358,1018.4693,0.200245,-313.049048,-313.040629,-313.039685,-313.081278,33.298,-2052.6133144501,-2066.8834966191,-2079.332020161,-1906.224249876 -gdb_12068,CCC1(C)CC2NC12,3.35795,1.63661,1.45719,1.5581,78.04,-0.2243,0.0881,0.3124,991.4783,0.188704,-329.088826,-329.080495,-329.079551,-329.121024,32.607,-1928.970196108,-1942.4064188161,-1954.261946353,-1788.938425213 -gdb_12069,CCC1(C)CC2OC12,3.37023,1.65242,1.46778,1.7589,73.91,-0.2488,0.0838,0.3327,970.7398,0.175852,-348.973161,-348.964892,-348.963947,-349.005374,31.91,-1868.6603061181,-1881.2468816401,-1892.508785663,-1735.3755119911 -gdb_12070,CCC1(C)CN2CC12,3.46697,1.60767,1.43409,1.6966,77.37,-0.228,0.0803,0.3083,997.573,0.188709,-329.086108,-329.077803,-329.076859,-329.118364,32.336,-1927.2646266461,-1940.7171645881,-1952.572692125,-1787.2692512731 -gdb_12071,CCC1(C)OC2CC12,3.435,1.71744,1.51186,1.5178,74.23,-0.2309,0.0864,0.3174,955.3221,0.175809,-348.9722,-348.963937,-348.962992,-349.004421,32.055,-1868.057269969,-1880.647610545,-1891.909514568,-1734.777495914 -gdb_12072,CCC1(O)CC2CC12,3.59557,1.59357,1.4566,1.1713,74.21,-0.242,0.0708,0.3128,976.6356,0.17632,-348.977244,-348.968979,-348.968035,-349.009421,32.296,-1871.222425365,-1883.811510923,-1895.074042455,-1737.915040914 -gdb_12073,CCC1(O)CC2NC12,3.56344,1.63442,1.48177,0.656,70.92,-0.2276,0.0677,0.2953,948.9501,0.164902,-365.016437,-365.00828,-365.007335,-365.048535,31.57,-1747.2122142581,-1758.979890535,-1769.648798553,-1620.232630563 -gdb_12074,CCC1(O)CC2OC12,3.57462,1.65061,1.49333,1.8153,66.86,-0.2533,0.0611,0.3144,928.1532,0.15205,-384.899965,-384.891882,-384.890937,-384.932053,30.854,-1686.3959245051,-1697.321483704,-1707.397395717,-1566.147629853 -gdb_12075,CCC1(O)CN2CC12,3.70964,1.6001,1.45603,2.5326,70.39,-0.2279,0.062,0.2899,956.185,0.164746,-365.012927,-365.004787,-365.003843,-365.045059,31.352,-1745.009657668,-1756.788001598,-1767.457537125,-1618.051409279 -gdb_12076,COC1(C)CC2CC12,3.43093,1.74829,1.54508,1.1017,74.67,-0.24,0.0889,0.3288,940.0966,0.176059,-348.969067,-348.960814,-348.95987,-349.001215,31.835,-1866.091284272,-1878.687899938,-1889.95043147,-1732.76570206 -gdb_12077,COC1(C)CC2NC12,3.50043,1.74434,1.54858,2.0772,71.4,-0.2267,0.0868,0.3135,922.6785,0.164501,-365.003682,-364.995532,-364.994588,-365.035809,31.114,-1739.2083369631,-1750.980405803,-1761.64994133,-1612.246951029 -gdb_12078,COC1(C)CC2OC12,3.52683,1.75818,1.55915,2.7186,67.33,-0.2484,0.0823,0.3308,902.7842,0.151676,-384.887522,-384.879441,-384.878497,-384.919657,30.4,-1678.587830018,-1689.514644235,-1699.591183757,-1558.369028289 -gdb_12079,COC1(C)CN2CC12,3.54138,1.75387,1.54078,1.6455,70.91,-0.2296,0.0782,0.3078,920.4676,0.164557,-365.005163,-364.997048,-364.996104,-365.037262,30.857,-1740.137677792,-1751.931709447,-1762.601244974,-1613.158721606 -gdb_12080,OCC1(O)CC2CC12,3.81598,1.6042,1.48094,2.0738,67.28,-0.2389,0.0616,0.3004,921.1594,0.153504,-384.901002,-384.893188,-384.892244,-384.932712,30.542,-1687.046651338,-1698.141010458,-1708.21754998,-1566.561158284 -gdb_12081,OCC1(O)CC2NC12,3.81374,1.64036,1.50466,1.0863,63.89,-0.2289,0.0617,0.2905,893.9988,0.141994,-400.940146,-400.932409,-400.931464,-400.971859,29.861,-1563.0056922901,-1573.25918935,-1582.742105358,-1448.89945573 -gdb_12082,OCC1(O)CC2OC12,3.83256,1.65499,1.5166,1.5137,59.92,-0.2523,0.0551,0.3073,873.3742,0.12908,-420.823432,-420.815761,-420.814817,-420.855169,29.158,-1502.0375453591,-1511.443905269,-1520.334452781,-1394.683933148 -gdb_12083,OCC1(O)CN2CC12,3.966,1.60501,1.47624,3.7613,63.52,-0.2268,0.0535,0.2803,902.0448,0.141843,-400.936423,-400.92873,-400.927786,-400.968119,29.616,-1560.6694762831,-1570.950583739,-1580.434127256,-1446.55257207 -gdb_12084,CC1(CC1)C1CC1O,3.22286,1.7306,1.34097,1.5232,74.93,-0.2432,0.0733,0.3165,992.2598,0.176257,-348.971679,-348.963146,-348.962202,-349.004379,32.979,-1867.73033778,-1880.1512509261,-1891.413782458,-1734.751140536 -gdb_12085,CC1(CO1)C1CC1O,3.19536,1.74281,1.60437,2.7387,67.13,-0.2316,0.0824,0.3141,903.7101,0.15244,-384.903338,-384.895239,-384.894295,-384.935606,31.065,-1688.5125123621,-1699.428031417,-1709.504570939,-1568.37716933 -gdb_12086,CC1CC1C1(C)CC1,3.15348,1.50139,1.42094,0.0501,81.67,-0.2413,0.0854,0.3267,1049.1345,0.199635,-313.046831,-313.037954,-313.03701,-313.079953,34.343,-2051.222126997,-2065.2049100441,-2077.653433586,-1905.392800451 -gdb_12087,CC1CC1C1(C)CO1,3.27864,1.47411,1.41683,1.88,74.42,-0.2519,0.0814,0.3333,1018.9263,0.175345,-348.974303,-348.965548,-348.964604,-349.007801,32.84,-1869.3769213961,-1881.6585275441,-1892.921059076,-1736.898476334 -gdb_12088,CC1CC1C1(O)CC1,3.55426,1.4844,1.36252,1.3621,75.49,-0.2415,0.0726,0.3141,1024.9924,0.176057,-348.974635,-348.966048,-348.965104,-349.007647,33.088,-1869.585254384,-1881.9722820441,-1893.234813576,-1736.8018399481 -gdb_12089,CC1CN1C1(C)CC1,3.24664,1.55222,1.50914,1.1924,79.18,-0.2111,0.0901,0.3012,1003.1516,0.187451,-329.082093,-329.073308,-329.072364,-329.115371,33.643,-1924.745178011,-1937.896511633,-1949.75203917,-1785.391116836 -gdb_12090,CC1NC1C1(C)CN1,3.18504,1.63262,1.35202,2.3039,74.93,-0.2364,0.0674,0.3039,1009.6631,0.177163,-345.133654,-345.125059,-345.124115,-345.166994,32.521,-1808.495998216,-1820.8773782951,-1832.139909827,-1675.558216566 -gdb_12091,CC1NC1C1(C)CO1,3.22123,1.60114,1.53916,2.7042,71.58,-0.2449,0.072,0.3169,963.7855,0.164408,-365.020831,-365.012349,-365.011404,-365.053588,31.767,-1749.969488804,-1761.533224656,-1772.202132674,-1623.40343354 -gdb_12092,CC1NC1C1(O)CC1,3.64791,1.50883,1.42639,2.5515,72.19,-0.227,0.0666,0.2936,985.6611,0.165134,-365.023825,-365.015646,-365.014702,-365.056097,31.799,-1751.84825075,-1763.602121829,-1774.271657356,-1624.977853621 -gdb_12093,CC1OC1C1(C)CC1,3.21605,1.60824,1.41806,1.6192,74.51,-0.2525,0.0895,0.342,998.4647,0.175376,-348.975939,-348.967219,-348.966274,-349.009429,32.779,-1870.40352612,-1882.707095083,-1893.968999106,-1737.920060986 -gdb_12094,CC1OC1C1(C)CN1,3.24221,1.63429,1.39938,2.1983,71.03,-0.2445,0.074,0.3185,980.0968,0.164086,-365.017538,-365.008941,-365.007997,-365.051043,31.894,-1747.9031016671,-1759.394673984,-1770.064209511,-1621.806423135 -gdb_12095,CC1OC1C1(C)CO1,3.39764,1.53686,1.44253,2.4389,67.23,-0.2639,0.0772,0.3411,967.0218,0.151172,-384.90205,-384.893497,-384.892553,-384.935432,31.252,-1687.70428077,-1698.334910739,-1708.411450261,-1568.267982764 -gdb_12096,CC1OC1C1(O)CC1,3.7715,1.50965,1.41774,1.4928,68.49,-0.2404,0.0865,0.3269,971.2863,0.152128,-384.906258,-384.898058,-384.897114,-384.938646,31.302,-1690.344838642,-1701.196979288,-1711.27351881,-1570.28479669 -gdb_12097,CN1CC1C1(C)CC1,3.28666,1.53774,1.46664,1.3034,78.64,-0.2176,0.086,0.3036,1008.6147,0.187985,-329.078862,-329.07016,-329.069216,-329.111731,33.315,-1922.717696432,-1935.921113301,-1947.776640838,-1783.106984076 -gdb_12098,CN1CC1C1(C)CN1,3.33854,1.53499,1.46996,0.8402,75.08,-0.224,0.078,0.302,988.1665,0.17651,-345.120965,-345.1123,-345.111356,-345.154151,32.497,-1800.533536515,-1812.8709909641,-1824.133522496,-1667.499118479 -gdb_12099,CN1CC1C1(C)CO1,3.26181,1.73281,1.52426,1.5753,71.35,-0.2223,0.0893,0.3116,936.4523,0.164039,-365.009487,-365.001077,-365.000133,-365.041937,31.62,-1742.851026708,-1754.4599432081,-1765.129478735,-1616.092326181 -gdb_12100,CN1CC1C1(O)CC1,3.34231,1.68455,1.46964,2.5138,71.37,-0.2198,0.0678,0.2876,948.1477,0.163615,-365.002918,-364.994177,-364.993233,-365.036029,32.554,-1738.728920087,-1750.130131108,-1760.799666635,-1612.385003009 -gdb_12101,OC1CC1C1(O)CC1,3.69369,1.55479,1.41724,2.8067,68.21,-0.22,0.0545,0.2745,954.7161,0.152317,-384.897922,-384.889678,-384.888734,-384.930402,31.779,-1685.1139236181,-1695.938453868,-1706.01499339,-1565.111612494 -gdb_12102,CC1(CC1)OC2CC2,4.32812,1.33441,1.17992,1.0337,75.66,-0.237,0.0928,0.3298,1099.5676,0.175351,-348.968173,-348.959687,-348.958743,-349.001171,32.484,-1865.530291226,-1877.980697295,-1889.243228827,-1732.738091664 -gdb_12103,CC1(CC1)CC2CC2,3.92267,1.21348,1.13569,0.1859,81.82,-0.2611,0.0862,0.3473,1183.8962,0.200039,-313.048745,-313.039984,-313.03904,-313.082227,33.654,-2052.423179223,-2066.4787533141,-2078.927276856,-1906.819755917 -gdb_12104,CC1(CC2CC2)CO1,4.3983,1.22735,1.0966,1.6522,74.94,-0.2569,0.0879,0.3448,1150.5891,0.175916,-348.976077,-348.967502,-348.966557,-349.009523,32.069,-1870.490122362,-1882.8846801301,-1894.146584153,-1737.9790468321 -gdb_12105,CC1(CC1)CC1OC1,4.46301,1.23151,1.11176,1.6024,75.26,-0.2582,0.0877,0.346,1138.3032,0.176148,-348.973025,-348.964553,-348.963609,-349.006138,31.874,-1868.5749648941,-1881.0341560891,-1892.296687621,-1735.8549288671 -gdb_12106,CC1(CC2CO2)CO1,4.5214,1.22388,1.09529,2.3871,67.5,-0.2628,0.079,0.3418,1108.7717,0.151935,-384.898236,-384.889889,-384.888945,-384.931606,30.34,-1685.3109614441,-1696.070858267,-1706.147397789,-1565.86713333 -gdb_12107,CC1(CC1)CN2CC2,4.03362,1.2818,1.19159,0.9362,79.2,-0.2305,0.0836,0.3141,1125.0218,0.188284,-329.083955,-329.075385,-329.074441,-329.117045,32.577,-1925.913599769,-1939.199847826,-1951.055375363,-1786.4415669021 -gdb_12108,CC1(CN2CC2)CN1,4.13284,1.28116,1.19004,0.8352,75.47,-0.2327,0.0822,0.315,1105.2481,0.177042,-345.126415,-345.117968,-345.117024,-345.159506,31.681,-1803.953460565,-1816.4277119761,-1827.690243508,-1670.859429174 -gdb_12109,CC1(CN2CC2)CO1,4.19562,1.2751,1.18446,1.8452,71.66,-0.2391,0.0786,0.3178,1091.0039,0.164113,-365.009675,-365.001258,-365.000313,-365.042908,31.027,-1742.9689984,-1754.5735223371,-1765.242430355,-1616.70163742 -gdb_12110,C1CC1CC2(CC2)O,4.1739,1.21312,1.1569,1.3516,74.61,-0.2507,0.0754,0.3262,1135.4619,0.176318,-348.974235,-348.965753,-348.964809,-349.007453,32.515,-1869.3342507841,-1881.7871668891,-1893.049698421,-1736.680103202 -gdb_12111,OC1(CC1)CC1OC1,4.67625,1.31456,1.21512,2.8664,68.18,-0.2372,0.0793,0.3165,1043.451,0.152796,-384.900175,-384.892183,-384.891238,-384.932668,30.426,-1686.527701395,-1697.5103639131,-1707.586275926,-1566.533547888 -gdb_12112,C1CC1(CN2CC2)O,4.35621,1.28569,1.20839,2.4724,72.29,-0.2348,0.0798,0.3146,1077.118,0.164844,-365.011379,-365.00324,-365.002296,-365.04404,31.143,-1744.038273736,-1755.817245175,-1766.486780702,-1617.411977608 -gdb_12113,CC1(CC1)C2(CC2)C,2.96992,1.85824,1.44413,0.0512,81.3,-0.24,0.0864,0.3265,990.8872,0.199805,-313.046998,-313.038445,-313.037501,-313.079351,34.398,-2051.326921,-2065.5130169631,-2077.961540505,-1905.015040033 -gdb_12114,CC1(CC1)C1(C)CO1,2.91938,1.87294,1.59569,1.7451,74.08,-0.2611,0.0916,0.3526,933.1193,0.175349,-348.98092,-348.972313,-348.971369,-349.013518,33.017,-1873.5291484491,-1885.9036259291,-1897.166157461,-1740.485945287 -gdb_12115,CC1(CC1)C2(CC2)O,3.08079,1.89356,1.46632,1.3061,74.59,-0.2417,0.0745,0.3162,945.3304,0.175867,-348.975963,-348.967555,-348.966611,-349.008411,33.365,-1870.418586336,-1882.9179381071,-1894.180469639,-1737.2812568241 -gdb_12116,CC1(CN1)C1(C)CN1,2.95884,1.78301,1.6217,2.975,74.26,-0.2371,0.072,0.3091,935.7448,0.176918,-345.13532,-345.126746,-345.125802,-345.168223,32.802,-1809.54142821,-1821.9359859781,-1833.19851751,-1676.329425127 -gdb_12117,CC1(CN1)C1(C)CO1,2.9935,1.81463,1.63457,2.3388,70.67,-0.2395,0.0765,0.316,915.6692,0.164082,-365.021552,-365.013057,-365.012112,-365.054182,32.127,-1750.421922793,-1761.977501028,-1772.646409046,-1623.776173886 -gdb_12118,CC1(CN1)C1(O)CC1,2.98851,1.87767,1.58989,2.2261,70.79,-0.2384,0.0687,0.307,911.2664,0.164357,-365.021028,-365.012584,-365.01164,-365.053406,32.655,-1750.093108077,-1761.680689271,-1772.350224798,-1623.289226902 -gdb_12119,CC1(CO1)C1(C)CO1,3.13915,1.96656,1.46921,0.001,67.07,-0.2598,0.079,0.3387,906.5489,0.151443,-384.902586,-384.894262,-384.893318,-384.935329,31.358,-1688.040625594,-1698.814955124,-1708.891494646,-1568.203349337 -gdb_12120,CC1(CO1)C1(O)CC1,3.01228,1.90523,1.60242,1.5307,67.02,-0.2549,0.0687,0.3236,891.1308,0.151374,-384.904672,-384.896246,-384.895302,-384.937141,32.05,-1689.3496093681,-1700.05993298,-1710.1364725021,-1569.340395645 -gdb_12121,C1CC1(C2(CC2)O)O,3.18421,1.92305,1.49733,0.0006,67.73,-0.2437,0.0708,0.3145,899.2537,0.151901,-384.902919,-384.894704,-384.89376,-384.934996,32.389,-1688.2495860911,-1699.0923141021,-1709.168853624,-1567.99438884 -gdb_12122,CC12CC1C1(C)CC21,3.62611,1.69291,1.65465,0.3743,78.95,-0.1995,0.0935,0.2929,932.8729,0.176346,-311.809874,-311.80202,-311.801076,-311.841243,31.564,-1902.872096798,-1915.7197160641,-1926.982247596,-1769.3137087471 -gdb_12123,CC12CC1C1(C)CN21,3.63539,1.78359,1.7363,1.3598,75.44,-0.2122,0.0819,0.2941,891.4777,0.164549,-327.853165,-327.845418,-327.844474,-327.884479,30.805,-1781.433417573,-1793.4590000491,-1804.128535576,-1654.2178904941 -gdb_12124,CC12CC1C1(C)NC21,3.82196,1.68564,1.65784,1.7647,75.64,-0.1985,0.0853,0.2838,913.9231,0.164824,-327.852114,-327.844398,-327.843454,-327.883382,30.793,-1780.773905614,-1792.8189408691,-1803.488476396,-1653.529513121 -gdb_12125,CC12CC1C1(C)OC21,3.96624,1.684,1.6577,1.9328,71.59,-0.221,0.0729,0.294,898.1747,0.152031,-347.739567,-347.731892,-347.730948,-347.770868,30.16,-1722.4205886861,-1733.6027990661,-1743.679338588,-1601.9344681231 -gdb_12126,CC12CC1C1(O)CC21,3.73026,1.70752,1.6749,1.0064,71.55,-0.2049,0.0815,0.2864,884.9915,0.152633,-347.731288,-347.723728,-347.722783,-347.762368,30.446,-1717.2254416751,-1728.4798155901,-1738.555727603,-1596.600641623 -gdb_12127,CC12NC1C1(C)NC21,3.9863,1.66861,1.66508,3.0301,72.46,-0.1938,0.0788,0.2726,898.199,0.153008,-343.883619,-343.876001,-343.875057,-343.914836,30.127,-1651.939405315,-1663.156756199,-1673.233295721,-1531.04038383 -gdb_12128,CC12NC1C1(C)OC21,4.15062,1.67323,1.65637,3.4228,68.4,-0.2136,0.0658,0.2794,882.9623,0.140273,-363.770984,-363.763418,-363.762473,-363.802225,29.457,-1593.530867595,-1603.892296203,-1613.375212211,-1479.384470459 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-gdb_12185,CC1NC(C#C)C1=O,3.53904,1.51373,1.25716,2.5952,68.87,-0.2433,-0.0315,0.2118,990.5885,0.116601,-362.618756,-362.610589,-362.609645,-362.651567,29.607,-1498.349047457,-1506.556237668,-1514.853789175,-1398.558801223 -gdb_12186,CC1NC(C#N)C1=O,3.50492,1.53383,1.27078,5.4165,63.64,-0.2711,-0.0518,0.2194,962.4572,0.106302,-378.723954,-378.716157,-378.715213,-378.756559,27.56,-1415.757567895,-1423.307756183,-1431.012311685,-1322.215428774 -gdb_12187,CC1OC(C#C)C1=O,3.12442,1.66849,1.38754,0.9382,64.8,-0.2528,-0.0401,0.2127,928.5521,0.103994,-382.499459,-382.491421,-382.490476,-382.532314,28.624,-1435.7600447791,-1443.159630907,-1450.8635589,-1342.734973074 -gdb_12188,CC1OC(C#N)C1=O,3.10943,1.69275,1.40082,3.9148,59.72,-0.283,-0.0616,0.2214,902.2357,0.093616,-398.602493,-398.594817,-398.593873,-398.635117,26.617,-1351.810635741,-1358.548199874,-1365.659759371,-1265.017983424 -gdb_12189,CN1CC(C#C)C1=O,3.95157,1.48533,1.20951,3.6381,70.15,-0.2446,0.025,0.2696,1000.1138,0.117592,-362.648822,-362.640578,-362.639634,-362.68176,28.996,-1517.215733051,-1525.374605069,-1533.672156576,-1417.50518046 -gdb_12190,CN1CC(C#N)C1=O,3.9545,1.49767,1.21547,5.7594,64.97,-0.2684,0.0044,0.2728,973.7609,0.107381,-378.75469,-378.746831,-378.745887,-378.787407,26.884,-1435.044684519,-1442.555967249,-1450.260522751,-1341.572826406 -gdb_12191,OC1CC(C#C)C1=O,4.19558,1.43078,1.18887,1.9333,64.86,-0.2472,-0.036,0.2112,980.3952,0.104501,-382.502775,-382.494625,-382.493681,-382.535621,29.133,-1437.840864623,-1445.1701697431,-1452.874725245,-1344.8101453371 -gdb_12192,CC1C(CN1C)C#N,3.37263,1.45375,1.15182,3.7189,73.96,-0.2338,0.0255,0.2594,1072.4777,0.153426,-343.982838,-343.974359,-343.973414,-344.015733,30.755,-1714.200220786,-1724.877286421,-1734.953198434,-1594.3541594031 -gdb_12193,CC1C(O)CC1C#C,4.01369,1.42073,1.2103,1.5945,73.85,-0.2506,0.0512,0.3018,1025.883,0.152005,-347.759738,-347.751042,-347.750098,-347.792584,32.614,-1735.0780727251,-1745.619596416,-1755.696135938,-1615.561453567 -gdb_12194,CC1C(O)CC1C#N,4.01119,1.43786,1.22217,4.7646,68.59,-0.2754,0.0311,0.3065,996.4142,0.14183,-363.868517,-363.86019,-363.859245,-363.901215,30.459,-1654.7337028921,-1664.617597151,-1674.100513159,-1541.501586369 -gdb_12195,CC1CC(C#C)C1C,3.90461,1.3962,1.19213,0.8372,81.04,-0.2522,0.0518,0.3039,1082.5795,0.175569,-311.834821,-311.825929,-311.824985,-311.867786,33.794,-1918.526563821,-1930.722828745,-1941.985360277,-1785.9696801341 -gdb_12196,CC1CC(C#C)C1O,2.68227,1.80518,1.62838,1.3478,72.96,-0.2498,0.0377,0.2874,917.6773,0.15241,-347.762683,-347.754212,-347.753268,-347.795193,32.184,-1736.92608673,-1747.6087999461,-1757.685339468,-1617.198624548 -gdb_12197,CC1CC(C#N)C1C,3.89915,1.4125,1.20331,4.257,75.61,-0.3009,0.0315,0.3324,1052.9681,0.165434,-327.943933,-327.935414,-327.93447,-327.976753,31.63,-1838.3911544851,-1849.932300013,-1860.60183554,-1712.12065596 -gdb_12198,CC1CC(C#N)C1O,4.22794,1.44279,1.24416,3.6356,69.13,-0.2777,0.0213,0.299,997.0788,0.141967,-363.870551,-363.862333,-363.861389,-363.903093,30.244,-1656.010056198,-1665.962348938,-1675.445892455,-1542.6800482711 -gdb_12199,CC1CC(C#N)N1C,3.38544,1.46877,1.18881,4.4996,73.72,-0.2386,0.0181,0.2567,1059.1248,0.153257,-343.981746,-343.973254,-343.97231,-344.014661,30.864,-1713.514980958,-1724.1838889761,-1734.260428498,-1593.6814697551 -gdb_12200,CC1NC(C#N)C1C,3.85127,1.4631,1.24171,4.6278,72.38,-0.2498,0.019,0.2688,1019.8071,0.153954,-343.983384,-343.974969,-343.974024,-344.016166,30.936,-1714.5428407,-1725.260066911,-1735.335978924,-1594.6258708 -gdb_12201,CC1NC(C#N)C1N,3.93261,1.4807,1.26031,3.8496,69.24,-0.2486,0.0159,0.2645,992.1144,0.143234,-360.029503,-360.021209,-360.020265,-360.062257,30.434,-1594.878756927,-1604.782731474,-1614.266274991,-1481.321590742 -gdb_12202,CC1NC(C#N)C1O,3.97218,1.49187,1.27704,4.6927,65.64,-0.2592,0.0123,0.2715,971.4052,0.130465,-379.908175,-379.900018,-379.899074,-379.94095,29.592,-1531.0152834701,-1540.116674006,-1549.007221518,-1424.208859107 -gdb_12203,CC1OC(C#C)C1C,3.17844,1.62254,1.38429,1.8543,73.39,-0.2498,0.0251,0.275,982.3027,0.15161,-347.757343,-347.7486,-347.747656,-347.791633,32.041,-1733.57518867,-1744.087219438,-1754.16375896,-1614.964692508 -gdb_12204,CC1OC(C#C)C1O,2.91872,1.79547,1.58461,0.6886,65.97,-0.2607,0.0129,0.2737,889.9116,0.128269,-383.684653,-383.676337,-383.675393,-383.717466,30.571,-1551.6283266111,-1560.630570725,-1569.521118237,-1445.205937756 -gdb_12205,CC1OC(C#N)C1C,2.93593,1.72475,1.47858,4.2764,67.86,-0.2752,0.0038,0.2791,934.8661,0.141295,-363.863682,-363.855299,-363.854355,-363.897218,30.039,-1651.699696877,-1661.548450632,-1671.031994149,-1538.993432896 -gdb_12206,CC1OC(C#N)C1N,2.85834,1.80179,1.56789,3.401,64.42,-0.2578,0.0008,0.2586,891.3381,0.130624,-379.910286,-379.902125,-379.901181,-379.943037,29.57,-1532.339954969,-1541.438835469,-1550.329382981,-1425.51847039 -gdb_12207,CC1OC(C#N)C1O,3.42337,1.66706,1.43761,4.1366,61.64,-0.2798,-0.0044,0.2755,903.2683,0.117466,-399.787704,-399.779515,-399.778571,-399.820917,28.853,-1467.6895852261,-1475.88234273,-1484.179894237,-1367.895573938 -gdb_12208,NC1C(O)CC1C#N,2.71381,1.89602,1.67188,5.2055,64.97,-0.2427,0.0322,0.2749,862.8194,0.131133,-379.913393,-379.905327,-379.904383,-379.945699,29.793,-1534.289625432,-1543.448119287,-1552.338666799,-1427.188899348 -gdb_12209,OC1CC(C#C)C1O,2.6929,1.92615,1.74756,1.8719,66.12,-0.2494,0.0338,0.2832,848.8554,0.12927,-383.687954,-383.68003,-383.679086,-383.719812,30.444,-1553.69973382,-1562.947961462,-1571.838508974,-1446.67807387 -gdb_12210,OC1CC(C#N)C1O,2.71668,1.94719,1.76038,3.9708,60.86,-0.2728,0.0154,0.2883,825.7288,0.118826,-399.795362,-399.787712,-399.786768,-399.827218,28.472,-1472.4950491481,-1481.0260340031,-1489.32358551,-1371.8495081471 -gdb_12211,CC1CN(C=N)C1=O,4.0741,1.51221,1.18775,5.1139,70.04,-0.2473,-0.0199,0.2274,1013.762,0.130528,-379.946115,-379.938002,-379.937058,-379.979003,28.486,-1554.82297493,-1563.951975862,-1572.842523374,-1448.087459084 -gdb_12212,CC1CN(C=O)C1=N,4.06224,1.53756,1.20191,4.5237,68.68,-0.2549,-0.0256,0.2293,995.6389,0.130617,-379.947451,-379.939451,-379.938506,-379.98013,28.321,-1555.661326954,-1564.8612364031,-1573.751156406,-1448.794661727 -gdb_12213,CC1CN(C=O)C1=O,4.09558,1.50964,1.18712,5.7018,64.73,-0.2551,-0.0374,0.2176,993.299,0.118111,-399.844672,-399.836729,-399.835785,-399.877417,27.556,-1503.437517938,-1511.784642656,-1520.082194163,-1403.349832438 -gdb_12214,CC1OC(C=O)C1=O,3.38495,1.57044,1.28693,3.2802,60.34,-0.2589,-0.0608,0.198,951.9905,0.103812,-419.679045,-419.671035,-419.670091,-419.712178,27.577,-1411.77602329,-1419.1925521611,-1426.897107663,-1318.6693754151 -gdb_12215,CN1CC(C=O)C1=O,3.4661,1.5962,1.27993,3.2051,64.76,-0.2507,-0.0341,0.2167,961.1873,0.117853,-399.828967,-399.820826,-399.819882,-399.862186,27.642,-1493.582489093,-1501.805367029,-1510.102918536,-1393.792242859 -gdb_12216,NC1CN(C=O)C1=O,4.23842,1.49649,1.17053,4.5813,61.27,-0.2426,-0.0418,0.2009,974.1948,0.107324,-415.886553,-415.878711,-415.877767,-415.919197,27.158,-1381.114051023,-1388.635373897,-1396.339929399,-1287.340361081 -gdb_12217,OC1CN(C=N)C1=O,4.19999,1.5286,1.19115,3.8852,62.67,-0.2492,-0.0303,0.2189,963.5301,0.106808,-415.865315,-415.857391,-415.856447,-415.898132,27.307,-1367.787014881,-1375.256882017,-1382.961437519,-1274.121883996 -gdb_12218,OC1CN(C=O)C1=N,4.15982,1.56066,1.21168,3.0741,61.42,-0.2593,-0.0357,0.2236,943.0511,0.106874,-415.867974,-415.860142,-415.859197,-415.900634,27.158,-1369.455561312,-1376.983159276,-1384.687087269,-1275.691911514 -gdb_12219,OC1CN(C=O)C1=O,4.2226,1.52376,1.18886,4.4768,57.51,-0.2561,-0.0476,0.2085,944.2394,0.094346,-435.763251,-435.75549,-435.754546,-435.795928,26.4,-1316.0118748001,-1322.695473159,-1329.807032656,-1228.996456788 -gdb_12220,CC1C(O)CC1C=O,2.84637,1.65784,1.41417,3.7992,68.38,-0.2394,-0.0163,0.2232,964.7875,0.152269,-384.935852,-384.92731,-384.926365,-384.968967,31.223,-1708.9153399881,-1719.552872556,-1729.628784569,-1589.311497079 -gdb_12221,CC1C(O)CN1C=O,3.92122,1.42663,1.13612,4.0659,66.95,-0.2402,0.0239,0.2641,1038.7296,0.141063,-401.006857,-400.998223,-400.997278,-401.04072,30.258,-1604.8674451891,-1614.558066676,-1624.040982684,-1492.110352979 -gdb_12222,CC1CC(C=O)C1C,2.92285,1.54822,1.31487,3.0006,75.13,-0.2434,-0.021,0.2224,1039.0246,0.175713,-349.008966,-349.000094,-348.99915,-349.042701,32.497,-1891.128265863,-1903.3364534581,-1914.59898499,-1758.7985404341 -gdb_12223,CC1CC(C=O)C1O,2.58787,1.94767,1.72974,3.0606,67.59,-0.2509,-0.0379,0.213,882.6301,0.152987,-384.941757,-384.933536,-384.932592,-384.974339,30.44,-1712.6207806331,-1723.4597435901,-1733.536283112,-1592.682475427 -gdb_12224,CC1CC(C=O)N1C,3.51847,1.36764,1.10407,3.005,73.68,-0.2266,-0.0263,0.2003,1118.0802,0.163393,-365.053548,-365.044641,-365.043697,-365.087294,31.867,-1770.499700757,-1781.7967452841,-1792.466280811,-1644.554251894 -gdb_12225,CC1CN(C=O)C1C,3.68682,1.4264,1.12583,4.3808,73.81,-0.2374,0.0273,0.2647,1091.3423,0.16492,-365.082868,-365.074082,-365.073138,-365.116907,31.324,-1788.898264637,-1800.271237753,-1810.94077328,-1663.136675911 -gdb_12226,CC1NC(C=O)C1O,2.72255,1.91908,1.65056,3.2472,64.13,-0.2324,-0.0378,0.1946,877.2097,0.141207,-400.98025,-400.971999,-400.971055,-401.013329,30.032,-1588.171313226,-1598.10227066,-1607.585814177,-1474.92225396 -gdb_12227,CC1OC(C=O)C1C,2.59911,1.8904,1.63594,3.4098,67.8,-0.2421,-0.0305,0.2116,912.1001,0.151627,-384.934031,-384.925431,-384.924487,-384.967345,30.808,-1707.7726460991,-1718.373783145,-1728.450322667,-1588.293677481 -gdb_12228,CC1OC(C=O)C1O,3.41662,1.72285,1.42735,1.5316,60.85,-0.254,-0.045,0.209,905.681,0.128155,-420.863479,-420.855287,-420.854342,-420.896599,29.32,-1527.167398282,-1536.246826003,-1545.136746006,-1420.681631018 -gdb_12229,OC1CC(C=O)C1O,2.59139,2.07828,1.9495,2.9081,60.67,-0.2609,-0.0455,0.2154,803.8644,0.130266,-420.871488,-420.864017,-420.863073,-420.903054,28.289,-1532.1931178631,-1541.724979573,-1550.615527085,-1424.7322016131 -gdb_12230,CN=C1NC(C)C1O,3.39476,1.54791,1.24828,2.5583,71.26,-0.2305,0.0274,0.2579,1034.4681,0.152532,-381.109581,-381.100448,-381.099504,-381.143507,32.387,-1657.05674121,-1667.32278845,-1677.399327972,-1537.601617934 -gdb_12231,CN=C1OC(C)C1C,3.41544,1.51512,1.18275,2.301,74.8,-0.2433,0.0348,0.2782,1088.2257,0.164053,-365.071234,-365.062097,-365.061152,-365.105183,32.326,-1781.597824931,-1792.750542388,-1803.419450406,-1655.779760395 -gdb_12232,CN=C1OC(C)C1N,3.42637,1.52993,1.20322,1.1626,71.17,-0.2397,0.0253,0.265,1057.5071,0.15324,-381.114954,-381.105859,-381.104915,-381.148875,31.947,-1660.428347067,-1670.718239649,-1680.794779171,-1540.970086246 -gdb_12233,CN=C1OC(C)C1O,3.51635,1.54974,1.2328,0.9326,67.6,-0.2556,0.0179,0.2734,1024.7103,0.140286,-400.993884,-400.984858,-400.983914,-401.027868,31.188,-1596.726770932,-1606.171408891,-1615.654952408,-1484.045607311 -gdb_12234,CC1C(CO)CC1=O,3.11673,1.5052,1.18059,2.8232,68.3,-0.2364,-0.015,0.2214,1048.2188,0.15202,-384.945209,-384.936473,-384.935529,-384.978668,31.582,-1714.786941701,-1725.302737523,-1735.379277045,-1595.3989618881 -gdb_12235,CC1C(CO)NC1=O,3.42457,1.47708,1.1397,4.0965,65.28,-0.2434,0.038,0.2814,1044.2723,0.141463,-401.018045,-401.009383,-401.008439,-401.051596,30.858,-1611.888015881,-1621.5610671161,-1631.044610633,-1498.9351408631 -gdb_12236,CC1C(CO)OC1=N,3.29544,1.55857,1.1818,1.2956,65.64,-0.2628,0.0217,0.2846,1024.1163,0.14188,-400.997438,-400.989157,-400.988213,-401.030412,30.08,-1598.956937918,-1608.869070082,-1618.352613599,-1485.6419902071 -gdb_12237,CC1C(CO)OC1=O,3.30895,1.55981,1.18176,3.0118,60.68,-0.2752,0.0038,0.279,1006.2062,0.129834,-420.902044,-420.893898,-420.892954,-420.934955,29.073,-1551.3672828671,-1560.475576002,-1569.366123514,-1444.750366222 -gdb_12238,CCC1CC(=O)C1C,3.11618,1.46042,1.15137,2.8173,75.35,-0.2355,-0.0145,0.221,1115.6576,0.175386,-349.024735,-349.015733,-349.014788,-349.058474,32.913,-1901.0234552841,-1913.1500667091,-1924.411970732,-1768.696239891 -gdb_12239,CCC1CC(=O)C1O,3.09332,1.52617,1.246,2.1799,68.07,-0.2495,-0.0265,0.223,1036.6421,0.151861,-384.948238,-384.939443,-384.938499,-384.981786,31.638,-1716.6876664621,-1727.166439253,-1737.242978775,-1597.3555349501 -gdb_12240,CCC1CC(=O)N1C,3.59649,1.46885,1.12343,3.8258,73.42,-0.2383,0.0395,0.2778,1092.546,0.164807,-365.096011,-365.087094,-365.08615,-365.129707,31.704,-1797.145615424,-1808.436384861,-1819.105920388,-1671.1687911111 -gdb_12241,CCC1NC(=O)C1C,3.40868,1.43996,1.11489,3.7791,72.5,-0.2414,0.0383,0.2797,1110.1995,0.164876,-365.097748,-365.088859,-365.087915,-365.131361,32.18,-1798.235598557,-1809.5439382461,-1820.213473773,-1672.206690997 -gdb_12242,CCC1NC(=O)C1O,3.45428,1.49528,1.17605,2.7776,65.29,-0.2491,0.0213,0.2705,1040.4283,0.141133,-401.019741,-401.010987,-401.010043,-401.053378,30.987,-1612.952271145,-1622.567591552,-1632.051135069,-1500.053361901 -gdb_12243,CCC1OC(=N)C1C,3.29852,1.51854,1.1603,2.7565,73.08,-0.2574,0.0311,0.2886,1087.9627,0.164998,-365.076978,-365.068304,-365.06736,-365.110303,31.625,-1785.2022366271,-1796.645490751,-1807.315026278,-1658.992606475 -gdb_12244,CCC1OC(=N)C1N,3.26769,1.5461,1.1811,1.6158,69.55,-0.2467,0.0218,0.2686,1057.4417,0.154165,-381.120592,-381.111956,-381.111012,-381.153943,31.244,-1663.966242809,-1674.544162022,-1684.620701544,-1544.150301858 -gdb_12245,CCC1OC(=N)C1O,3.38771,1.5602,1.21149,1.4096,65.95,-0.269,0.0138,0.2828,1024.1796,0.141154,-400.999195,-400.990618,-400.989674,-401.032637,30.503,-1600.059471231,-1609.785860731,-1619.269404248,-1487.038197732 -gdb_12246,CCC1OC(=O)C1C,3.30253,1.52421,1.16288,4.1357,68.03,-0.2676,0.0135,0.2812,1068.2517,0.153005,-384.981696,-384.973174,-384.97223,-385.014918,30.598,-1737.6828625841,-1748.332945332,-1758.4094848541,-1618.146163138 -gdb_12247,CCC1OC(=O)C1N,3.26624,1.55102,1.18035,3.1265,64.54,-0.2453,0.0045,0.2498,1039.4635,0.142167,-401.024537,-401.016082,-401.015138,-401.057731,30.236,-1615.9618043091,-1625.764749907,-1635.248293424,-1502.784908578 -gdb_12248,CCC1OC(=O)C1O,3.38178,1.56783,1.20553,2.8808,61.08,-0.2653,-0.0025,0.2629,1008.1937,0.129101,-420.901681,-420.893253,-420.892309,-420.935028,29.492,-1551.1394971001,-1560.070832697,-1568.961380209,-1444.796174379 -gdb_12249,CCN1CC(=O)C1C,3.58448,1.39487,1.08007,2.6193,73.49,-0.2287,-0.0209,0.2079,1131.0145,0.163325,-365.06255,-365.053676,-365.052732,-365.096085,32.033,-1776.148536775,-1787.466289099,-1798.135824626,-1650.070683513 -gdb_12250,CN1C(CO)CC1=O,3.6215,1.50501,1.14548,2.2326,66.16,-0.244,0.0324,0.2764,1028.9426,0.141314,-401.016758,-401.008002,-401.007058,-401.050454,30.496,-1611.080411798,-1620.694477187,-1630.178020704,-1498.218525585 -gdb_12251,COC1CC(=O)C1C,3.21714,1.58085,1.23009,3.2657,69.18,-0.2381,-0.017,0.2211,1031.4407,0.151406,-384.940458,-384.931679,-384.930735,-384.974086,31.288,-1711.805646442,-1722.294459377,-1732.370998899,-1592.52371565 -gdb_12252,COC1CC(=O)C1O,3.10068,1.67193,1.3173,4.1528,61.82,-0.233,-0.0253,0.2077,961.3135,0.128279,-420.862533,-420.854234,-420.853289,-420.895511,29.763,-1526.573774768,-1535.5860590261,-1544.4759790291,-1419.998901226 -gdb_12253,NC1C(CO)OC1=N,3.26316,1.59114,1.20579,0.8096,62.1,-0.2518,0.0123,0.2641,992.5193,0.13103,-417.040832,-417.032587,-417.031643,-417.073828,29.712,-1477.5828921201,-1486.628434355,-1495.518981867,-1370.659123574 -gdb_12254,NC1C(CO)OC1=O,3.26773,1.59194,1.20238,2.3762,57.2,-0.2528,-0.0053,0.2475,976.3089,0.119004,-436.944631,-436.936562,-436.935618,-436.977481,28.712,-1429.4868373061,-1437.754268381,-1446.051819888,-1329.209016579 -gdb_12255,OCC1CC(=O)C1O,3.13773,1.57262,1.27568,1.5225,61.01,-0.2509,-0.0286,0.2223,970.0381,0.128559,-420.868597,-420.860131,-420.859187,-420.901765,30.243,-1530.3789893441,-1539.286479599,-1548.177027111,-1423.923342512 -gdb_12256,OCC1NC(=N)C1O,3.55664,1.49959,1.16798,1.9719,63.02,-0.2393,0.0177,0.2569,1008.3276,0.129979,-417.03413,-417.025558,-417.024614,-417.067467,30.635,-1473.377326802,-1482.217673594,-1491.108221106,-1366.667538825 -gdb_12257,OCC1NC(=O)C1O,3.47312,1.54307,1.20878,2.7163,58,-0.2506,0.0185,0.2691,972.1512,0.117956,-436.940304,-436.931896,-436.930951,-436.973552,29.515,-1426.7716058631,-1434.826311387,-1443.123235385,-1326.743533718 -gdb_12258,OCC1OC(=N)C1O,3.40761,1.59797,1.23003,0.6288,58.55,-0.2675,0.005,0.2725,962.6874,0.118012,-436.91918,-436.91098,-436.910036,-436.952299,28.975,-1413.516105747,-1421.701333143,-1429.99888465,-1313.407084941 -gdb_12259,OCC1OC(=O)C1O,3.39231,1.60454,1.22366,2.2544,53.76,-0.273,-0.0119,0.2612,947.5694,0.10601,-456.82155,-456.813545,-456.812601,-456.854448,27.947,-1364.5233405721,-1371.942379479,-1379.646934981,-1271.01320441 -gdb_12260,CC1CC(CO)C1=O,3.8164,1.42939,1.15579,3.3705,68.41,-0.2453,-0.0277,0.2176,1063.6436,0.152822,-384.95084,-384.942322,-384.941378,-384.984099,30.927,-1718.3204448801,-1728.9730376641,-1739.049577186,-1598.8069632671 -gdb_12261,CC1NC(CO)C1=O,2.7174,1.78916,1.50743,3.8465,65.09,-0.2452,-0.0284,0.2168,930.2528,0.1415,-400.992443,-400.984197,-400.983253,-401.02539,30.039,-1595.822530463,-1605.756625442,-1615.240168959,-1482.490640009 -gdb_12262,CC1OC(CO)C1=O,3.12893,1.55767,1.22132,1.8811,61.75,-0.2544,-0.0381,0.2163,1006.7976,0.128445,-420.870681,-420.862287,-420.861343,-420.904108,29.619,-1531.6867181001,-1540.6393890031,-1549.529936515,-1425.393596099 -gdb_12263,CCC1CC(C)C1=O,3.78359,1.35815,1.10603,2.5489,75.79,-0.2327,-0.015,0.2177,1149.84,0.175632,-349.027697,-349.018641,-349.017697,-349.061576,32.8,-1902.882136942,-1914.9748628811,-1926.237394413,-1770.6427728091 -gdb_12264,CCC1CC(O)C1=O,4.10254,1.34992,1.10412,2.2297,68.51,-0.2466,-0.0264,0.2202,1097.5182,0.15209,-384.94921,-384.940402,-384.939457,-384.98275,31.579,-1717.2976052101,-1727.7682203841,-1737.844132397,-1597.9604536261 -gdb_12265,CCC1CN(C)C1=O,3.86844,1.41647,1.12348,3.4158,73.95,-0.2404,0.0378,0.2782,1113.1365,0.165135,-365.09517,-365.086204,-365.08526,-365.128966,31.485,-1796.617880355,-1807.8779018511,-1818.547437378,-1670.703806942 -gdb_12266,CCC1NC(C)C1=O,3.35411,1.39398,1.11642,2.5105,72.89,-0.2397,-0.022,0.2177,1135.6709,0.164101,-365.068298,-365.059357,-365.058413,-365.102182,32.161,-1779.7554585071,-1791.031167728,-1801.700703255,-1653.8966058861 -gdb_12267,CCC1OC(C)C1=O,3.16194,1.49431,1.18316,1.0935,69.12,-0.2498,-0.0291,0.2207,1081.0901,0.151482,-384.950429,-384.94161,-384.940665,-384.984246,31.249,-1718.062538681,-1728.526251256,-1738.602163269,-1598.89920709 -gdb_12268,CCN1CC(C)C1=O,3.30483,1.43891,1.18567,3.5178,73.83,-0.2386,0.0389,0.2775,1103.8997,0.165042,-365.096966,-365.088025,-365.087081,-365.131095,31.536,-1797.744886519,-1809.0205957401,-1819.690131267,-1672.039773603 -gdb_12269,CCN1CC(O)C1=O,3.3763,1.46114,1.20041,2.6317,66.56,-0.2423,0.0246,0.2669,1049.1738,0.141409,-401.016868,-401.008121,-401.007176,-401.050919,30.344,-1611.149437788,-1620.7691507581,-1630.252066766,-1498.51031727 -gdb_12270,CN1CC(CO)C1=O,3.92236,1.48757,1.17213,4.3702,66.5,-0.2522,0.0258,0.278,1029.5081,0.142337,-401.018031,-401.009605,-401.00866,-401.051224,29.629,-1611.879230755,-1621.7003741141,-1631.183290122,-1498.701707515 -gdb_12271,COC1CC(C)C1=O,3.94057,1.41988,1.14665,2.1258,69.28,-0.2237,-0.0234,0.2003,1082.4131,0.151701,-384.938619,-384.929789,-384.928845,-384.97226,31.211,-1710.6516573911,-1721.1084673671,-1731.185006889,-1591.3778842161 -gdb_12272,COC1CC(O)C1=O,4.24183,1.4195,1.1536,2.061,62.05,-0.2361,-0.035,0.2011,1026.2448,0.12811,-420.859261,-420.850691,-420.849747,-420.892581,29.985,-1524.5205653201,-1533.3627946391,-1542.253342151,-1418.160299856 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-gdb_12277,CC1CC(CO)C1O,2.89109,1.48944,1.26728,1.5615,70.41,-0.2528,0.0588,0.3116,1059.5135,0.176155,-386.120588,-386.111472,-386.110528,-386.15419,33.681,-1824.4962226981,-1836.5506705881,-1847.81320212,-1691.8270149001 -gdb_12278,CC1OC(CO)C1C,2.90929,1.56696,1.27361,2.7841,70.48,-0.2436,0.07,0.3136,1052.2952,0.176228,-386.125976,-386.117001,-386.116057,-386.159749,32.966,-1827.87724119,-1840.020167849,-1851.282699381,-1695.315337431 -gdb_12279,CC1OC(CO)C1O,2.98799,1.59371,1.31207,1.923,63.54,-0.2525,0.0452,0.2977,996.6159,0.152615,-422.051372,-422.042668,-422.041724,-422.084879,31.693,-1644.7293269051,-1655.2645755061,-1665.341115028,-1525.1154438521 -gdb_12280,CCC1CC(C)C1C,3.55012,1.26128,1.0564,0.1282,85.28,-0.2744,0.0804,0.3548,1254.1362,0.222833,-314.275307,-314.265672,-314.264728,-314.309259,36.342,-2194.250253367,-2209.5344900801,-2223.169005632,-2035.570797519 -gdb_12281,CCC1CC(C)C1O,2.85668,1.46216,1.24859,1.3875,77.46,-0.2486,0.0635,0.3121,1120.3605,0.199564,-350.200931,-350.191569,-350.190625,-350.234692,34.996,-2011.2454111341,-2024.9232248071,-2037.371748349,-1865.5610391671 -gdb_12282,CCC1CC(O)C1C,3.67982,1.27379,1.07129,1.2657,78.1,-0.2506,0.0743,0.3249,1194.4219,0.199357,-350.200902,-350.191485,-350.19054,-350.234673,35.146,-2011.227213373,-2024.8705140511,-2037.318410084,-1865.549116496 -gdb_12283,CCC1CC(O)C1O,3.86468,1.29998,1.1086,1.1447,70.93,-0.2466,0.0569,0.3035,1134.5595,0.176225,-386.130021,-386.120985,-386.120041,-386.163659,33.445,-1830.4155150951,-1842.5201637051,-1853.782695237,-1697.7688976211 -gdb_12284,CCC1OC(C)C1C,3.15018,1.44187,1.17712,1.598,78.28,-0.2374,0.0826,0.32,1149.2025,0.198947,-350.204527,-350.195035,-350.194091,-350.239065,34.729,-2013.501933498,-2027.0981710011,-2039.546694543,-1868.305136024 -gdb_12285,CCC1OC(C)C1O,3.13149,1.489,1.23166,0.3701,71.11,-0.2478,0.0542,0.302,1085.1036,0.175441,-386.130579,-386.121323,-386.120378,-386.164978,33.468,-1830.7656651171,-1842.732261747,-1853.99416577,-1698.596581992 -gdb_12286,COC1CC(C)C1C,3.7042,1.34933,1.12875,1.0006,78.75,-0.2419,0.0803,0.3222,1161.7528,0.198923,-350.193001,-350.183566,-350.182622,-350.226862,34.717,-2006.269264764,-2019.90127028,-2032.349793822,-1860.647643697 -gdb_12287,COC1CC(C)C1O,4.15442,1.38827,1.18831,1.8674,71.6,-0.2488,0.07,0.3188,1085.2459,0.175944,-386.121362,-386.112398,-386.111454,-386.154885,32.997,-1824.981914664,-1837.1317439221,-1848.394275454,-1692.263133655 -gdb_12288,COC1CC(O)C1C,2.72943,1.73075,1.47805,2.4259,71.55,-0.2464,0.0733,0.3197,988.2571,0.175979,-386.119416,-386.110545,-386.109601,-386.152519,32.942,-1823.7607821501,-1835.9689697451,-1847.231501277,-1690.7784473611 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-gdb_12569,C1CCCC(CC1)O,2.85505,1.72938,1.18993,1.4605,77.2,-0.2568,0.0741,0.331,1071.3718,0.202835,-350.221917,-350.21366,-350.212716,-350.254312,32.265,-2024.4143150081,-2038.785526126,-2051.234049668,-1877.8727657471 -gdb_12570,OC1CCCCOC1,2.97457,1.80229,1.23018,0.4679,70.6,-0.2436,0.0731,0.3166,1011.6748,0.17884,-386.139407,-386.131368,-386.130424,-386.171782,30.744,-1836.3053145691,-1849.0355896521,-1860.298121184,-1702.8661532281 -gdb_12571,OC1CCCOCC1,3.24365,1.6949,1.23438,1.708,70.88,-0.2442,0.0786,0.3228,1011.709,0.178811,-386.142331,-386.134388,-386.133444,-386.174314,30.713,-1838.1401508851,-1850.9306668321,-1862.193198364,-1704.4550060161 -gdb_12572,OC1CCOCOC1,3.14057,1.86915,1.28091,0.9449,63.61,-0.2548,0.0685,0.3233,947.9206,0.155217,-422.065471,-422.057794,-422.05685,-422.097461,28.937,-1653.5765762961,-1664.7562766401,-1674.832816162,-1533.01076209 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-gdb_12689,CC1CCC(C)C1=O,2.79254,1.93304,1.35234,2.5936,74.26,-0.2327,-0.0137,0.2189,992.9871,0.177136,-349.052967,-349.044502,-349.043558,-349.085875,31.738,-1918.7392893721,-1931.2028731301,-1942.465404662,-1785.890614 -gdb_12690,CC1CCC(O)C1=O,2.9946,1.94898,1.33751,2.7125,67.11,-0.2507,-0.0278,0.2229,946.1105,0.153838,-384.977338,-384.969313,-384.968368,-385.009786,30.163,-1734.948178362,-1745.9101330831,-1755.986045096,-1614.9257869501 -gdb_12691,CC1CCN(C)C1=O,3.15268,1.93234,1.27277,3.4932,72.85,-0.2339,0.0366,0.2706,990.3921,0.16653,-365.122338,-365.113938,-365.112994,-365.155053,30.565,-1813.666044867,-1825.2812364571,-1835.950771984,-1687.0736342251 -gdb_12692,CC1COC(C)C1=O,2.90623,1.97886,1.38387,1.5957,67.39,-0.241,-0.0247,0.2163,945.0359,0.152972,-384.972473,-384.964187,-384.963243,-385.005235,30.298,-1731.895347077,-1742.693521949,-1752.770061471,-1612.069993491 -gdb_12693,CC1NCC(O)C1=O,3.03465,1.98221,1.36307,2.2607,63.75,-0.232,-0.0335,0.1985,917.9159,0.142449,-401.01431,-401.006368,-401.005424,-401.046647,29.65,-1609.5442697661,-1619.669127481,-1629.152670998,-1495.829598822 -gdb_12694,CC1OCC(O)C1=O,3.07366,2.01154,1.38835,1.0635,60.45,-0.2579,-0.04,0.2179,893.7481,0.129571,-420.894075,-420.886229,-420.885285,-420.92633,28.791,-1546.3666636461,-1555.6632094811,-1564.553756993,-1439.3381010971 -gdb_12695,CN1CCC(O)C1=O,3.22767,1.97969,1.29416,3.6914,65.55,-0.2482,0.0253,0.2734,935.2053,0.143271,-401.046563,-401.038601,-401.037656,-401.078841,29.007,-1629.783317543,-1639.8956250781,-1649.378541086,-1516.031623568 -gdb_12696,CN1CCN(C1=O)C,3.35014,2.01057,1.30559,3.636,70.3,-0.2248,0.0631,0.2879,951.5791,0.155286,-381.174468,-381.16616,-381.165215,-381.207063,29.538,-1697.773917693,-1708.557659858,-1718.633571871,-1577.483579938 -gdb_12697,OC1CCC(O)C1=O,3.12361,1.97762,1.35112,1.6996,60.2,-0.2587,-0.0424,0.2163,895.9391,0.130317,-420.899178,-420.891438,-420.890494,-420.931594,28.808,-1549.5688420731,-1558.931903862,-1567.822451374,-1442.6413084731 -gdb_12698,CC1C(O)CCC1O,3.21814,1.70005,1.32381,2.6744,69.87,-0.2557,0.067,0.3227,982.6495,0.17721,-386.149077,-386.140285,-386.13934,-386.182003,33.11,-1842.373326599,-1854.631087405,-1865.892991428,-1709.279922717 -gdb_12699,CC1CCC(C)C1C,3.10054,1.62305,1.27881,0.1582,84.16,-0.2902,0.0734,0.3636,1095.6343,0.224126,-314.299616,-314.290378,-314.289434,-314.332844,35.518,-2209.504369648,-2225.037727434,-2238.672242986,-2050.3705972841 -gdb_12700,CC1CCC(C)C1O,3.2689,1.66383,1.3178,1.3701,77.49,-0.2588,0.0644,0.3232,1041.7013,0.200734,-350.22897,-350.219952,-350.219008,-350.26223,34.179,-2028.8401359851,-2042.733812754,-2055.182336296,-1882.841382009 -gdb_12701,CC1CCC(O)C1C,2.29842,2.12649,1.60095,1.4317,76.97,-0.2586,0.0679,0.3265,964.146,0.200835,-350.225323,-350.216374,-350.21543,-350.258691,34.104,-2026.5516106621,-2040.488585552,-2052.937109094,-1880.6206276581 -gdb_12702,CC1CCC(O)C1O,2.59084,2.09006,1.45686,2.4283,69.65,-0.2489,0.0501,0.299,941.6092,0.177905,-386.153949,-386.145613,-386.144669,-386.187186,32.158,-1845.4305504471,-1857.9744553571,-1869.236986889,-1712.5323018641 -gdb_12703,CC1COC(C)C1C,3.24731,1.69958,1.31875,1.5318,77.52,-0.237,0.0768,0.3138,1037.0611,0.200401,-350.223742,-350.214833,-350.213889,-350.256688,33.784,-2025.5595189331,-2039.521594183,-2051.970117725,-1879.363727131 -gdb_12704,CC1COC(C)C1O,3.38524,1.75523,1.35505,1.7691,70.87,-0.2373,0.0636,0.3009,983.7259,0.17672,-386.151581,-386.142858,-386.141914,-386.184426,32.6,-1843.9446091351,-1856.245668062,-1867.508199594,-1710.800377024 -gdb_12705,CC1OCC(O)C1C,2.36303,2.24404,1.63212,1.7223,70.44,-0.2386,0.0652,0.3038,914.1215,0.176765,-386.149233,-386.14056,-386.139616,-386.182042,32.551,-1842.471218003,-1854.80365238,-1866.066183912,-1709.304395568 -gdb_12706,CC1OCC(O)C1O,2.65526,2.22489,1.54753,1.4123,63.08,-0.2474,0.0647,0.3121,877.7793,0.154374,-422.078917,-422.071079,-422.070135,-422.111087,30.101,-1662.0140623101,-1673.0927337051,-1683.169273227,-1541.5611997241 -gdb_12707,OC1CCC(O)C1O,3.2267,1.83146,1.36761,1.1094,62.56,-0.2521,0.0417,0.2938,921.6762,0.154508,-422.081613,-422.073431,-422.072487,-422.114429,30.983,-1663.7058265741,-1674.568634873,-1684.645174395,-1543.658334802 -gdb_12708,CC12CCC1CC2=O,2.84587,2.16202,1.66574,2.7855,71.67,-0.2333,-0.0161,0.2172,864.2647,0.153142,-347.805974,-347.798227,-347.797283,-347.838128,29.276,-1764.091578849,-1775.2286085811,-1785.305148103,-1644.140723463 -gdb_12709,CC12CCC1NC2=O,2.87785,2.21645,1.72595,3.569,68.41,-0.2388,0.0322,0.2709,834.1913,0.142909,-363.878159,-363.870745,-363.869801,-363.90958,28.261,-1660.78414467,-1671.2409546461,-1680.724498163,-1546.7506991541 -gdb_12710,CC12CCC1OC2=N,2.92594,2.26102,1.70816,2.6264,69.08,-0.2572,0.0303,0.2875,834.5251,0.142672,-363.855319,-363.847996,-363.847052,-363.886693,27.976,-1646.4518391101,-1656.9657524051,-1666.449295922,-1532.388900671 -gdb_12711,CC12CCC1OC2=O,2.93203,2.27359,1.71749,4.1391,63.98,-0.2664,0.0123,0.2787,816.2332,0.130725,-383.759731,-383.752562,-383.751618,-383.791014,26.926,-1598.740447313,-1608.4624442501,-1617.352991762,-1491.3579696881 -gdb_12712,CC12CCN1CC2=O,2.91003,2.20125,1.74054,1.9027,68.08,-0.2314,-0.0273,0.204,831.7888,0.141509,-363.840189,-363.832635,-363.831691,-363.872116,28.327,-1636.95762794,-1647.326586656,-1656.810130173,-1523.2417019781 -gdb_12713,CC12COC1CC2=O,2.90457,2.22993,1.6867,1.9972,64.62,-0.2447,-0.0278,0.2169,821.7343,0.129278,-383.726087,-383.718628,-383.717684,-383.757858,27.598,-1577.6285345171,-1587.168553844,-1596.059101356,-1470.552281284 -gdb_12714,CC12NCC1OC2=N,3.03102,2.29531,1.71339,3.4686,65.73,-0.2346,0.0246,0.2592,811.925,0.131054,-379.889796,-379.882581,-379.881637,-379.920998,27.461,-1519.482295559,-1529.1747995731,-1538.065347085,-1411.688799539 -gdb_12715,CC12NCC1OC2=O,3.02492,2.30757,1.72813,5.0056,60.59,-0.239,0.0072,0.2462,793.4702,0.119106,-399.793877,-399.786813,-399.785869,-399.825,26.428,-1471.563198283,-1480.461903412,-1488.759454919,-1370.457693185 -gdb_12716,CC12OCC1CC2=O,2.92739,2.26691,1.71288,3.4946,64.95,-0.2321,-0.0306,0.2015,817.1687,0.129305,-383.726145,-383.718727,-383.717782,-383.757797,27.626,-1577.664930039,-1587.230677235,-1596.120597238,-1470.514003235 -gdb_12717,CC12OCC1NC2=N,2.97581,2.30361,1.76376,3.6887,66.8,-0.2331,0.0215,0.2546,805.7572,0.130819,-379.89095,-379.883679,-379.882734,-379.922129,27.714,-1520.206440945,-1529.863804455,-1538.753724458,-1412.398512218 -gdb_12718,CC12OCC1NC2=O,3.00127,2.29636,1.7598,4.163,61.71,-0.2374,0.0128,0.2502,789.9902,0.11884,-399.796403,-399.789274,-399.78833,-399.82754,26.692,-1473.1482860171,-1482.006203061,-1490.303754568,-1372.051566045 -gdb_12719,CC12OCC1OC2=N,3.03948,2.3492,1.74605,2.9276,62.42,-0.2592,0.0086,0.2678,789.6101,0.118537,-399.772871,-399.765829,-399.764885,-399.803967,26.412,-1458.3817442291,-1467.294254556,-1475.591806063,-1357.259296388 -gdb_12720,CC12OCC1OC2=O,3.04213,2.35646,1.75685,4.0755,57.32,-0.2604,-0.0091,0.2513,772.0608,0.106582,-419.676058,-419.669166,-419.668222,-419.707081,25.379,-1409.9016539071,-1418.01973784,-1425.724293342,-1315.4709620421 -gdb_12721,NC12CCC1OC2=N,3.01494,2.27541,1.69716,1.6247,65.66,-0.2434,0.0248,0.2681,812.5478,0.131745,-379.900101,-379.892813,-379.891869,-379.931544,27.654,-1525.948775804,-1535.595471661,-1544.486019173,-1418.306509453 -gdb_12722,NC12CCC1OC2=O,3.01385,2.28445,1.7071,3.275,60.53,-0.243,0.0067,0.2497,794.6119,0.119793,-399.803911,-399.796808,-399.795864,-399.835185,26.618,-1477.8596235891,-1486.733855867,-1495.031407374,-1376.84887235 -gdb_12723,OC12CCC1CC2=O,3.1787,2.18428,1.60024,2.2842,65.06,-0.2443,-0.0243,0.22,824.6913,0.129954,-383.731537,-383.724221,-383.723277,-383.763134,27.82,-1581.0484585671,-1590.6782116811,-1599.568759193,-1473.863018768 -gdb_12724,OC12CCC1NC2=O,3.01965,2.23832,1.71208,3.1382,61.41,-0.2416,0.0149,0.2564,794.6251,0.119273,-399.802004,-399.794847,-399.793903,-399.833243,27.101,-1476.6629639261,-1485.503310718,-1493.800862225,-1375.630249872 -gdb_12725,OC12CCC1OC2=N,3.10661,2.2873,1.69465,1.7006,62.31,-0.267,0.0151,0.2821,793.2464,0.118977,-399.78005,-399.772985,-399.772041,-399.811219,26.811,-1462.8866313401,-1471.7847089601,-1480.082260467,-1361.809991656 -gdb_12726,OC12CCC1OC2=O,3.08344,2.29757,1.70469,3.0345,57.17,-0.2677,-0.0047,0.2631,776.2451,0.10706,-419.682613,-419.675739,-419.674795,-419.713652,25.73,-1414.0149754021,-1422.144354497,-1429.848909999,-1319.5943236811 -gdb_12727,OC12CNC1CC2=O,3.18275,2.21486,1.61722,2.1334,61.61,-0.2302,-0.0314,0.1988,802.6387,0.118503,-399.768238,-399.761011,-399.760067,-399.799771,27.214,-1455.474495032,-1464.270916194,-1472.568467701,-1354.626268624 -gdb_12728,OC12COC1CC2=O,3.20903,2.2428,1.62953,0.8231,57.92,-0.2552,-0.0402,0.2151,782.7643,0.1059,-419.650096,-419.643044,-419.6421,-419.681432,26.217,-1393.6102652491,-1401.627947742,-1409.332503244,-1299.375983701 -gdb_12729,CC12CCC1CC2O,2.61913,2.10726,1.72198,1.2742,74.35,-0.2474,0.0748,0.3222,895.624,0.176964,-348.98252,-348.97444,-348.973496,-349.014513,31.497,-1874.5331628491,-1887.2383375721,-1898.500869104,-1741.1103167421 -gdb_12730,CC12COC1CC2O,2.52248,2.24304,1.8848,1.3861,66.87,-0.2459,0.0693,0.3152,837.0259,0.153474,-384.904204,-384.896482,-384.895538,-384.936345,29.509,-1689.0559351561,-1700.208025104,-1710.284564626,-1568.840898481 -gdb_12731,CC12OCC1CC2O,2.62177,2.26423,1.88197,2.4666,66.93,-0.2446,0.0628,0.3074,830.7979,0.153818,-384.912528,-384.905031,-384.904087,-384.944032,29.169,-1694.2793200721,-1705.572599545,-1715.649139067,-1573.664560164 -gdb_12732,CC1CC2CCC12C,2.60624,2.02151,1.66111,0.1664,81.38,-0.2547,0.0819,0.3366,951.9178,0.200286,-313.056242,-313.047865,-313.046921,-313.088666,32.776,-2057.127614196,-2071.4241517431,-2083.872675285,-1910.860286368 -gdb_12733,CC1CC2CCC12O,2.68665,2.02955,1.68773,1.2479,74.09,-0.2416,0.0767,0.3183,908.1758,0.17665,-348.982856,-348.974657,-348.973713,-349.015131,31.725,-1874.7440058731,-1887.374507025,-1898.637038557,-1741.4981173041 -gdb_12734,CC1CC2COC12C,2.62475,2.16354,1.79143,1.5883,74.27,-0.2372,0.0746,0.3118,888.6096,0.176641,-348.984574,-348.976488,-348.975544,-349.016698,31.033,-1875.8220663351,-1888.5234760041,-1899.786007536,-1742.4814239071 -gdb_12735,CC1CC2OCC12C,2.54119,2.13157,1.75065,1.894,74.12,-0.237,0.075,0.312,900.6072,0.176743,-348.978599,-348.970527,-348.969583,-349.010915,30.928,-1872.07270006,-1884.7828948551,-1896.045426387,-1738.8525393601 -gdb_12736,CC1CC2OCC12O,2.63031,2.15637,1.76308,0.788,67.13,-0.2421,0.0619,0.304,856.4825,0.153124,-384.905386,-384.897651,-384.896706,-384.937311,29.717,-1689.7976507941,-1700.941583125,-1711.017495138,-1569.4470721751 -gdb_12737,CC1OC2CCC12C,2.58082,2.15395,1.7527,1.7048,74.36,-0.2351,0.0777,0.3128,898.2653,0.176551,-348.983916,-348.975829,-348.974885,-349.016078,31.115,-1875.4091654131,-1888.109947573,-1899.372479105,-1742.092368327 -gdb_12738,CC1OC2CCC12O,2.61453,2.20751,1.7958,2.2645,67.2,-0.2375,0.0634,0.3009,850.0975,0.152898,-384.910073,-384.902304,-384.90136,-384.941878,29.962,-1692.7387854771,-1703.861382502,-1713.937922024,-1572.312905778 -gdb_12739,CC1OC2COC12C,2.68745,2.24928,1.85382,1.3614,67.36,-0.2416,0.0639,0.3055,840.9331,0.152685,-384.909707,-384.901922,-384.900978,-384.941426,29.471,-1692.5091171831,-1703.621674064,-1713.698213586,-1572.02927171 -gdb_12740,CN1CC2OCC12C,3.1461,2.08293,1.60765,2.2882,71.57,-0.2065,0.0688,0.2753,882.3717,0.164703,-365.011711,-365.003762,-365.002818,-365.043542,30.213,-1744.246606724,-1756.144804873,-1766.8143404,-1617.099478126 -gdb_12741,OC1CC2CCC12O,2.72947,2.07752,1.7103,1.4285,66.64,-0.2371,0.0644,0.3015,858.7537,0.153378,-384.908843,-384.901003,-384.900059,-384.940679,30.379,-1691.966949407,-1703.0449932931,-1713.121532815,-1571.560522487 -gdb_12742,OC1CC2OCC12O,2.63233,2.21349,1.82361,1.0044,59.6,-0.2458,0.0593,0.305,805.9634,0.129345,-420.82857,-420.820858,-420.819914,-420.861062,28.711,-1505.2616866011,-1514.642318642,-1523.532866154,-1398.381843685 -gdb_12743,CC12CC1CC2C#C,3.17473,1.76739,1.47438,0.8847,77.82,-0.2497,0.0498,0.2996,938.6184,0.152797,-310.612622,-310.604669,-310.603724,-310.644511,30.815,-1779.437311444,-1790.4457018311,-1800.521613844,-1659.5761898451 -gdb_12744,CC12CC1CC2C#N,3.18154,1.78937,1.4887,4.2875,72.46,-0.2713,0.0294,0.3007,911.8796,0.14271,-326.721472,-326.713915,-326.712971,-326.753153,28.624,-1699.1374947501,-1709.5051984481,-1718.988741965,-1585.5232252461 -gdb_12745,CC12CC1NC2C#N,3.23161,1.81147,1.48649,5.0237,68.91,-0.2341,0.0156,0.2498,893.9715,0.130941,-342.750581,-342.743086,-342.742142,-342.782245,28.151,-1568.799482887,-1578.3169118901,-1587.207459402,-1461.551919697 -gdb_12746,CC12CC1OC2C#C,3.31702,1.79809,1.49868,2.0096,70.5,-0.2351,0.0202,0.2553,898.2057,0.12854,-346.524936,-346.517223,-346.516279,-346.556674,29.294,-1588.0803244211,-1597.4615839711,-1606.352131483,-1481.239387063 -gdb_12747,CC12CC1OC2C#N,3.32344,1.8214,1.51619,4.5555,65.21,-0.2586,-0.0018,0.2568,871.4814,0.118196,-362.630383,-362.623018,-362.622073,-362.661955,27.263,-1505.6450946,-1514.3555470291,-1522.652471027,-1405.077364715 -gdb_12748,CC12CN1CC2C#N,3.36781,1.76451,1.48943,2.6764,68.73,-0.255,0.0189,0.2739,892.8954,0.131023,-342.758864,-342.751422,-342.750478,-342.79051,27.762,-1573.997139934,-1583.547826914,-1592.438374426,-1466.738281582 -gdb_12749,CC12NC1CC2C#C,3.23138,1.7976,1.46772,2.2831,74.7,-0.2263,0.0515,0.2777,920.9469,0.141271,-326.651109,-326.643273,-326.642329,-326.682933,30.106,-1654.984078983,-1665.1767076701,-1674.660251187,-1541.459543266 -gdb_12750,CC12NC1CC2C#N,3.23802,1.82378,1.48626,5.5894,69.36,-0.2439,0.0308,0.2747,892.9311,0.131136,-342.760002,-342.752557,-342.751613,-342.791616,27.938,-1574.711245176,-1584.2600496291,-1593.150597141,-1467.432306536 -gdb_12751,CC12OC1CC2C#C,3.26175,1.83847,1.48257,2.0648,70.81,-0.2452,0.0452,0.2904,898.8378,0.128363,-346.537382,-346.529594,-346.52865,-346.56924,29.463,-1595.890301435,-1605.22449781,-1614.115045322,-1489.124665157 -gdb_12752,CC12OC1CC2C#N,3.27238,1.86289,1.4987,5.1668,65.57,-0.2704,0.0236,0.294,872.0087,0.118201,-362.645282,-362.637884,-362.636939,-362.676934,27.298,-1514.9943511911,-1523.684095823,-1531.981019821,-1414.476822026 -gdb_12753,NC12CC1NC2C#N,3.27325,1.83582,1.50393,5.99,65.54,-0.2215,0.0189,0.2404,866.3341,0.119881,-358.793862,-358.786439,-358.785495,-358.825413,28.034,-1447.354528572,-1456.02795797,-1464.325509477,-1346.413430832 -gdb_12754,NC12CC1OC2C#N,3.36751,1.84411,1.53492,5.5159,61.75,-0.2367,0.0012,0.2378,843.6807,0.107039,-378.673287,-378.665971,-378.665027,-378.704775,27.216,-1383.963569392,-1391.815589509,-1399.520145011,-1289.720502718 -gdb_12755,OC12CC1CC2C#C,3.2973,1.77,1.48645,0.7787,70.44,-0.2465,0.0463,0.2927,894.9195,0.129206,-346.535625,-346.527984,-346.52704,-346.567211,29.637,-1594.787768122,-1604.2142083201,-1613.104755832,-1487.851449396 -gdb_12756,OC12CC1CC2C#N,3.30374,1.79277,1.50174,3.2109,65.26,-0.2732,0.0257,0.2989,868.0682,0.119046,-362.64421,-362.636969,-362.636025,-362.675594,27.446,-1514.321661543,-1523.109925088,-1531.407476595,-1413.635959966 -gdb_12757,OC12CC1NC2C#C,3.34617,1.79371,1.48751,0.9736,67.12,-0.2209,0.0321,0.253,876.209,0.117627,-362.565701,-362.558189,-362.557245,-362.597185,29.014,-1465.056557462,-1473.6747660681,-1481.972317575,-1364.433606785 -gdb_12758,OC12CC1NC2C#N,3.35724,1.81528,1.50367,3.9035,61.9,-0.2405,0.0113,0.2518,849.4711,0.107371,-378.672878,-378.665751,-378.664807,-378.704158,26.901,-1383.7069182111,-1391.677537529,-1399.382093031,-1289.3333296651 -gdb_12759,OC12CC1OC2C#C,3.44813,1.79962,1.51403,2.3,63.35,-0.2357,0.0153,0.2511,854.1154,0.104888,-382.446192,-382.438827,-382.437883,-382.47756,28.116,-1402.334522876,-1410.1564225611,-1417.860978063,-1308.376345288 -gdb_12760,OC12CC1OC2C#N,3.45328,1.82532,1.53399,3.7305,58.21,-0.2597,-0.0069,0.2528,826.8148,0.094556,-398.551247,-398.544253,-398.543309,-398.582422,26.04,-1319.653309527,-1326.818834798,-1333.930394295,-1231.951396669 -gdb_12761,CC12CC1CC2C=O,3.23312,1.64719,1.34904,3.01,72.53,-0.2358,-0.0222,0.2136,973.2992,0.152855,-347.788145,-347.78017,-347.779226,-347.820795,29.675,-1752.903720888,-1763.8976785681,-1773.97421809,-1633.264109966 -gdb_12762,CC12CC1CN2C=O,3.60593,1.70905,1.39576,4.2535,70.38,-0.2321,0.0251,0.2572,929.1845,0.142005,-363.854441,-363.846768,-363.845823,-363.886494,28.499,-1645.9008862081,-1656.1951713531,-1665.678087361,-1532.2640263801 -gdb_12763,CC12CC1OC2C=O,3.15549,1.82745,1.43636,2.8493,65,-0.2482,-0.0368,0.2114,902.9306,0.128271,-383.702307,-383.694491,-383.693547,-383.734831,28.342,-1562.7063704971,-1572.0223691111,-1580.912916623,-1456.102631541 -gdb_12764,CC12CN1CC2C=O,3.03042,1.91773,1.58152,1.6201,68.56,-0.2354,-0.0278,0.2076,880.207,0.141098,-363.82765,-363.819831,-363.818886,-363.859963,28.675,-1629.089292589,-1639.2919614201,-1648.774877428,-1515.615585101 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-gdb_12793,CC12CC1N=COC2,3.66247,2.09519,1.63611,2.1869,68.41,-0.2305,0.0185,0.249,827.5706,0.14375,-363.864793,-363.857741,-363.856797,-363.895699,27.298,-1652.396859376,-1663.08082761,-1672.564371127,-1538.040246725 -gdb_12794,CC12CCC=CC1N2,3.53632,1.99773,1.55736,1.6455,76.16,-0.2191,0.0088,0.2279,886.7376,0.167732,-327.92553,-327.918283,-327.917339,-327.95642,29.118,-1826.843106358,-1839.182443334,-1849.851978861,-1699.361515463 -gdb_12795,CC12CCC=CC1O2,3.64896,2.02176,1.57415,1.7362,72.42,-0.2357,0.0037,0.2394,867.0639,0.154728,-347.811238,-347.804042,-347.803098,-347.842132,28.533,-1767.3947862251,-1778.877573416,-1788.954112938,-1646.6532694991 -gdb_12796,OC12CC1C=CCC2,3.48656,2.01536,1.5737,1.475,72.54,-0.2236,0.02,0.2436,860.1857,0.155316,-347.805344,-347.798256,-347.797312,-347.836031,28.827,-1763.696248179,-1775.246806342,-1785.323345864,-1642.82483709 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-gdb_12801,CC12CC=CCC1O2,3.56623,2.03974,1.53175,1.7629,72.43,-0.2412,0.0289,0.2701,877.9099,0.154464,-347.813145,-347.805886,-347.804942,-347.844242,28.508,-1768.5914458881,-1780.0347000121,-1790.111239534,-1647.9773134891 -gdb_12802,OC12CC1CC=CC2,3.43605,2.03206,1.54947,1.2516,72.31,-0.2293,0.0291,0.2584,865.5364,0.154609,-347.803776,-347.796381,-347.795436,-347.835055,29.123,-1762.7123140671,-1774.070226967,-1784.14613898,-1642.2123883061 -gdb_12803,OC12CC1OC=NC2,3.66724,2.14364,1.6423,2.0694,60.8,-0.2411,0.0231,0.2641,785.438,0.119851,-399.785645,-399.778888,-399.777944,-399.816335,26.212,-1466.397544195,-1475.4888945871,-1483.786446094,-1365.0203277 -gdb_12804,CC12CC1CCC=C2,3.24794,2.00279,1.54846,0.2862,80.19,-0.2264,0.0256,0.252,916.2359,0.178964,-311.877911,-311.870448,-311.869504,-311.909107,29.969,-1945.565926631,-1958.6589019161,-1969.921433448,-1811.8989795231 -gdb_12805,CC12CC1COC=N2,3.67355,2.08618,1.63857,1.9754,68.75,-0.2305,0.0208,0.2513,830.485,0.143563,-363.866211,-363.859141,-363.858196,-363.89718,27.376,-1653.2866671381,-1663.9593402101,-1673.442256218,-1538.969587554 -gdb_12806,CC12CC1OCC=C2,3.39478,2.09713,1.60742,1.2966,73.31,-0.2317,0.0151,0.2468,860.415,0.154509,-347.793217,-347.78595,-347.785006,-347.824257,28.614,-1756.0864465361,-1767.5246805881,-1777.60122011,-1635.436546124 -gdb_12807,CC12NC1CCC=C2,3.35313,2.01953,1.54331,1.5798,76.59,-0.2308,0.0202,0.2509,898.0042,0.167489,-327.920547,-327.913197,-327.912253,-327.951724,29.199,-1823.716229011,-1835.9909325601,-1846.660468087,-1696.414733199 -gdb_12808,CC12OC1CCC=C2,3.45803,2.02315,1.53205,1.9938,72.6,-0.2402,0.0075,0.2477,884.6036,0.154574,-347.80652,-347.799174,-347.79823,-347.83784,28.613,-1764.434198763,-1775.822859604,-1785.899399126,-1643.960000871 -gdb_12809,OC12CC1CCC=C2,3.50136,2.00705,1.56487,1.2552,72.5,-0.2236,0.0213,0.2449,864.6115,0.155162,-347.80439,-347.797274,-347.79633,-347.835113,28.913,-1763.097604593,-1774.630592504,-1784.707132026,-1642.248783828 -gdb_12810,OC12CC1OCC=C2,3.66049,2.07597,1.61859,2.2917,65.5,-0.22,0.0116,0.2316,813.9911,0.13064,-383.715295,-383.708337,-383.707393,-383.745968,27.628,-1570.8564573891,-1580.710858725,-1589.601406237,-1463.091199274 -gdb_12811,CC12CC1CCCC2,3.14167,1.88617,1.49822,0.1701,81.2,-0.2525,0.0846,0.337,966.9501,0.202962,-313.084929,-313.077248,-313.076304,-313.116259,31.315,-2075.128964879,-2089.8622486901,-2102.310772232,-1928.1751422051 -gdb_12812,CC12CC1CCCO2,3.22179,2.01103,1.58,1.1871,74.19,-0.221,0.0826,0.3036,906.0467,0.178511,-349.002182,-348.994665,-348.993721,-349.033442,30.088,-1886.8712448071,-1899.9297070971,-1911.192238629,-1752.988434603 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-gdb_12821,CC12CCOCC1O2,3.56764,1.95448,1.55307,1.3134,67.27,-0.2495,0.0835,0.333,874.2386,0.1546,-384.934834,-384.927544,-384.9266,-384.96598,28.365,-1708.2765358261,-1719.6997096621,-1729.776249184,-1587.437127696 -gdb_12822,CC12CN1CCOC2,3.33438,2.03848,1.62,0.4193,71.13,-0.2183,0.0885,0.3068,873.9614,0.166997,-365.038114,-365.030746,-365.029802,-365.069328,28.93,-1760.814726851,-1773.0775077291,-1783.747043256,-1633.2804252 -gdb_12823,CC12COCCC1N2,3.36777,2.01125,1.5283,0.7102,70.7,-0.2399,0.0731,0.3131,891.4142,0.16745,-365.046003,-365.03865,-365.037706,-365.077185,28.952,-1765.765145352,-1778.037338865,-1788.706874392,-1638.210763413 -gdb_12824,CC12COCCC1O2,3.46193,2.0087,1.56073,2.4753,67.29,-0.2522,0.0849,0.3372,872.7406,0.154561,-384.933525,-384.926209,-384.925265,-384.964729,28.353,-1707.455126545,-1718.861985147,-1728.938524669,-1586.652113937 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-gdb_12961,CC12C(O)C1CC2O,2.38121,2.18318,1.85752,2.8423,67.46,-0.2456,0.0655,0.3111,858.1625,0.153507,-384.911523,-384.903575,-384.90263,-384.94313,30.949,-1693.648673527,-1704.658946441,-1714.734858454,-1573.098547046 -gdb_12962,CC1C2CC(C)C12C,2.1738,2.09161,1.69436,0.2278,82.25,-0.2384,0.0842,0.3226,978.876,0.199627,-313.05229,-313.043399,-313.042455,-313.084843,34.248,-2054.6476986281,-2068.6216965491,-2081.070220091,-1908.461319461 -gdb_12963,CC1C2CC(C)C12O,2.2337,2.09122,1.71524,1.2263,74.73,-0.2383,0.0792,0.3175,934.4567,0.176075,-348.976129,-348.967476,-348.966532,-349.008483,33.138,-1870.5227528301,-1882.868364896,-1894.130896428,-1737.3264374721 -gdb_12964,CC1C2CC(O)C12C,2.21394,2.17804,1.77174,1.3218,75.34,-0.2425,0.0735,0.316,920.1213,0.176312,-348.980497,-348.971909,-348.970965,-349.01278,32.892,-1873.2637121421,-1885.650112293,-1896.912643825,-1740.0228436451 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-gdb_13417,OCCC1CCCO1,5.5244,1.00072,0.89392,1.3663,71.42,-0.2493,0.0795,0.3288,1310.1675,0.177834,-386.144456,-386.135705,-386.13476,-386.179,31.102,-1839.47360751,-1851.757096185,-1863.019000208,-1707.39551319 -gdb_13418,OCCC1CCOC1,5.68656,0.94945,0.85403,1.3584,71.09,-0.2398,0.0756,0.3154,1341.6045,0.177566,-386.139147,-386.130259,-386.129315,-386.174101,31.15,-1836.142162229,-1848.339682171,-1859.602213703,-1704.321346599 -gdb_13419,OCCC1COCO1,5.80711,1.00812,0.9171,0.8498,64.06,-0.2546,0.0786,0.3332,1245.6233,0.15396,-422.066371,-422.057918,-422.056974,-422.100548,29.405,-1654.1413343961,-1664.834087756,-1674.9106272781,-1534.9478823731 -gdb_13420,C1COC(O1)CCO,5.91732,1.0313,0.9223,2.1975,64.64,-0.254,0.0796,0.3336,1245.7858,0.153754,-422.06961,-422.061073,-422.060129,-422.103904,29.503,-1656.1738360471,-1666.8138786511,-1676.890418173,-1537.053802577 -gdb_13421,CC#CC1C(C)C1C,3.16698,1.18947,1.08627,0.2271,84.96,-0.2227,0.0568,0.2795,1238.4522,0.174815,-311.844639,-311.834626,-311.833682,-311.881319,34.837,-1924.687447183,-1936.1802745181,-1947.44280605,-1794.4617594311 -gdb_13422,CC#CC1C(C)C1O,3.35545,1.22341,1.13431,1.5562,77.72,-0.2342,0.0451,0.2793,1165.4139,0.151188,-347.769011,-347.759327,-347.758383,-347.804367,33.517,-1740.896963682,-1750.8185084811,-1760.895048003,-1622.9553921141 -gdb_13423,CC#CC1C(C)N1C,3.38424,1.20115,1.10865,1.6528,81.71,-0.2125,0.0435,0.256,1199.5028,0.162864,-327.876211,-327.866358,-327.865414,-327.912354,33.968,-1795.8949899871,-1806.5990385091,-1817.268574036,-1671.7097038691 -gdb_13424,CC#CC1C(O)C1O,3.61787,1.22103,1.16637,2.0181,70.53,-0.2263,0.0413,0.2676,1111.2394,0.128238,-383.691571,-383.682641,-383.681696,-383.726052,31.497,-1555.9694338731,-1564.5863874611,-1573.476307464,-1450.59373003 -gdb_13425,CC1C(C)C1CC#C,3.48825,1.27212,1.10554,0.8191,80.63,-0.2536,0.059,0.3125,1160.7445,0.174985,-311.826973,-311.817517,-311.816572,-311.861125,34.703,-1913.601873189,-1925.4442230371,-1936.70612706,-1781.7898426851 -gdb_13426,CC1C(C)C1CC#N,3.48614,1.28461,1.11587,4.166,75.57,-0.2791,0.0396,0.3188,1129.0615,0.164831,-327.936291,-327.927234,-327.92629,-327.970262,32.548,-1833.595730707,-1844.7992763931,-1855.46881192,-1708.0474950411 -gdb_13427,CC1C(C)N1CC#C,3.61043,1.35136,1.16732,1.6725,77.55,-0.2197,0.0504,0.2701,1099.7331,0.162767,-327.858949,-327.849607,-327.848663,-327.892963,33.967,-1785.062929629,-1796.08763525,-1806.757170777,-1659.5416768501 -gdb_13428,CC1C(C)N1CC#N,3.61114,1.35577,1.17014,4.7296,72.53,-0.2392,0.0297,0.2689,1074.5636,0.152587,-343.967029,-343.958091,-343.957147,-344.000879,31.829,-1704.279931005,-1714.6689700091,-1724.745509531,-1585.033140717 -gdb_13429,CC1C(CC#C)N1C,3.76741,1.29953,1.14413,1.4723,77.44,-0.2171,0.0535,0.2707,1114.1976,0.162806,-327.858995,-327.84959,-327.848646,-327.893215,33.951,-1785.091795043,-1796.076967597,-1806.746503124,-1659.6998091181 -gdb_13430,CC1C(CC#N)N1C,3.75372,1.31418,1.15621,4.4303,72.42,-0.2315,0.0334,0.2649,1082.6346,0.152527,-343.967308,-343.958266,-343.957322,-344.001506,31.856,-1704.4550060161,-1714.778784084,-1724.855323606,-1585.4265888601 -gdb_13431,CC1C(O)C1CC#C,3.77125,1.38957,1.23441,1.1813,73.38,-0.2523,0.051,0.3033,1042.5418,0.151796,-347.752981,-347.744078,-347.743134,-347.786392,32.977,-1730.837994412,-1741.24962374,-1751.326163262,-1611.675917839 -gdb_13432,CC1C(O)C1CC#N,3.82602,1.24704,1.11388,5.466,68.79,-0.2666,0.0442,0.3107,1098.6239,0.141195,-363.860645,-363.851879,-363.850934,-363.894469,31.205,-1649.793952044,-1659.402369852,-1668.88528586,-1537.268410655 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-gdb_13465,CC(=N)N1CCC1=O,3.32586,1.8942,1.23494,3.2045,68.99,-0.2552,-0.0174,0.2379,951.9035,0.130628,-379.959143,-379.951191,-379.950246,-379.991848,28.4,-1562.998162182,-1572.228192063,-1581.118112066,-1456.147812189 -gdb_13466,CC(=O)C1CNC1=O,3.17492,1.85258,1.32515,2.5927,62.82,-0.25,-0.0224,0.2277,915.9179,0.117809,-399.843005,-399.834959,-399.834015,-399.875995,28.257,-1502.3914604351,-1510.673951726,-1518.971503233,-1402.45751464 -gdb_13467,CC(=O)C1COC1=N,3.2459,1.83132,1.31684,1.9765,62.9,-0.258,-0.0273,0.2307,919.6265,0.117767,-399.817439,-399.809606,-399.808662,-399.850237,27.737,-1486.348565341,-1494.764716049,-1503.062267556,-1386.294137818 -gdb_13468,CC(=O)C1COC1=O,3.2861,1.82748,1.31834,3.1469,58.3,-0.2661,-0.0375,0.2286,902.9264,0.105766,-419.721632,-419.713951,-419.713007,-419.754372,26.695,-1438.4997490731,-1446.1227284051,-1453.827283907,-1345.1464901611 -gdb_13469,CC(=O)C1OCC1=O,3.14833,1.86552,1.34796,1.9295,59.7,-0.2528,-0.0528,0.2,900.7671,0.10398,-419.684596,-419.676622,-419.675678,-419.717746,27.464,-1415.2593257491,-1422.6984449441,-1430.403000446,-1322.163345527 -gdb_13470,CC(=O)N1CCC1=N,3.31528,1.90161,1.2365,3.4306,69.11,-0.2491,-0.0143,0.2348,951.6048,0.130379,-379.958123,-379.95004,-379.949096,-379.991095,28.607,-1562.358103002,-1571.505929204,-1580.396476716,-1455.675297912 -gdb_13471,CC(=O)N1CCC1=O,3.3523,1.89753,1.23993,2.0093,64.06,-0.2586,-0.0298,0.2288,933.8659,0.118015,-399.861527,-399.853499,-399.852554,-399.894823,27.702,-1514.0141821331,-1522.307968586,-1530.604892584,-1414.272254092 -gdb_13472,C1CN(C1=O)C(=N)N,3.43891,1.95145,1.26772,0.5572,65.4,-0.2354,-0.0047,0.2306,913.7218,0.12033,-396.02195,-396.014377,-396.013433,-396.053913,27.959,-1453.805948601,-1462.38462414,-1470.682175647,-1352.867360897 -gdb_13473,NC(=O)C1CCC1=O,3.23763,1.87782,1.275,1.7488,62.48,-0.2464,-0.0371,0.2093,919.2016,0.11848,-399.846588,-399.838893,-399.837948,-399.879192,28.161,-1504.639825182,-1513.142572132,-1521.43949613,-1404.463660913 -gdb_13474,NC(=O)C1CNC1=O,3.3295,1.92185,1.30522,1.7759,58.54,-0.2499,0.0095,0.2594,883.169,0.108207,-415.916086,-415.908553,-415.907609,-415.948384,27.25,-1399.64627432,-1407.361497475,-1415.066052977,-1305.655466264 -gdb_13475,NC(=O)C1COC1=N,3.41292,1.8864,1.29601,1.3345,58.96,-0.256,0.0042,0.2602,888.401,0.108148,-415.891675,-415.884326,-415.883382,-415.923809,26.797,-1384.3281521211,-1392.158836932,-1399.863392434,-1290.234432589 -gdb_13476,NC(=O)C1COC1=O,3.44699,1.88855,1.30484,1.504,54.21,-0.2652,-0.0112,0.2539,869.4807,0.096038,-435.794595,-435.78735,-435.786406,-435.826747,25.865,-1335.6805168961,-1342.687909899,-1349.799469396,-1248.335656659 -gdb_13477,NC(=O)C1NCC1=O,3.35217,1.86922,1.26392,2.5921,59.19,-0.2395,-0.0421,0.1974,905.2494,0.106988,-415.878246,-415.870655,-415.869711,-415.91061,27.569,-1375.90133376,-1383.580161393,-1391.284716895,-1281.951941298 -gdb_13478,NC(=O)C1OCC1=O,3.27053,1.94282,1.3192,2.5941,55.73,-0.254,-0.0509,0.2031,871.0273,0.094136,-435.75509,-435.747549,-435.746605,-435.787629,26.732,-1310.890773851,-1317.71242419,-1324.823983687,-1223.788759597 -gdb_13479,NC(=O)N1CCC1=N,3.45505,1.87388,1.24703,1.4876,64.93,-0.2506,-0.0041,0.2466,925.854,0.120231,-396.018333,-396.010681,-396.009737,-396.050673,27.88,-1451.536248548,-1460.065350876,-1468.362902383,-1350.834231737 -gdb_13480,C1CN(C1=O)C(=O)N,3.49178,1.93599,1.26549,1.6357,59.98,-0.2629,-0.0131,0.2498,897.059,0.107847,-415.930716,-415.922996,-415.922051,-415.963409,27.173,-1408.82673099,-1416.424609962,-1424.128537955,-1315.083788989 -gdb_13481,[O-]C(=O)C1CNC1=[NH2+],2.97536,1.41169,1.24184,1.1953,59.04,-0.1935,0.0466,0.2401,1004.4209,0.105272,-415.883555,-415.874435,-415.873491,-415.919851,29.582,-1379.2327790411,-1385.952145413,-1393.656700915,-1287.750751967 -gdb_13482,CC(C)C1CCC1=O,3.0712,1.63036,1.13278,2.5805,75.68,-0.2366,-0.0175,0.2191,1092.0589,0.175457,-349.025714,-349.016848,-349.015904,-349.0592,32.783,-1901.637786595,-1913.849739244,-1925.112270776,-1769.151811425 -gdb_13483,CC(C)C1CNC1=O,3.14685,1.66351,1.15705,3.4605,72.23,-0.2445,0.0362,0.2807,1054.8408,0.164996,-365.095793,-365.087037,-365.086093,-365.129074,31.96,-1797.0088184621,-1808.4006168481,-1819.070152375,-1670.7715779141 -gdb_13484,CC(C)C1COC1=N,3.20516,1.64361,1.15544,2.4242,72.58,-0.2616,0.028,0.2896,1058.2021,0.165054,-365.07177,-365.063243,-365.062299,-365.104781,31.425,-1781.9341697551,-1793.4696677021,-1804.139203229,-1655.5275017771 -gdb_13485,CC(C)C1COC1=O,3.24185,1.64342,1.15962,3.9538,67.56,-0.2703,0.0103,0.2806,1038.9679,0.153056,-384.976592,-384.968209,-384.967264,-385.009564,30.397,-1734.480056648,-1745.2173631471,-1755.29327516,-1614.7864799521 -gdb_13486,CC(C)C1NCC1=O,3.09589,1.67046,1.15275,2.4038,72.44,-0.2418,-0.0245,0.2172,1061.8015,0.164264,-365.064134,-365.055448,-365.054504,-365.097339,31.985,-1777.142511031,-1788.5782350471,-1799.247770574,-1650.857579799 -gdb_13487,CC(C)C1OCC1=O,3.10704,1.70755,1.17643,0.9827,68.78,-0.2556,-0.0319,0.2237,1033.0148,0.151583,-384.944551,-384.935956,-384.935012,-384.977755,31.085,-1714.374040779,-1724.97831537,-1735.054854892,-1594.826046171 -gdb_13488,CC(C)N1CCC1=O,3.06633,1.65224,1.36244,3.504,72.93,-0.2373,0.038,0.2753,1007.2652,0.164926,-365.095266,-365.086482,-365.085538,-365.12968,31.523,-1796.678121219,-1808.052349353,-1818.72188488,-1671.151848368 -gdb_13489,CC(O)C1CCC1=O,3.11564,1.68257,1.41969,2.2439,67.96,-0.244,-0.024,0.22,960.7369,0.152436,-384.952759,-384.944361,-384.943417,-384.985718,31.171,-1719.5246346511,-1730.252528515,-1740.329068037,-1599.822900338 -gdb_13490,CC(O)C1CNC1=O,3.0769,1.77635,1.46071,2.4789,64.52,-0.2509,0.0262,0.2771,919.759,0.142106,-401.023092,-401.014861,-401.013917,-401.055796,30.257,-1615.0550538041,-1624.998561418,-1634.482104935,-1501.570678663 -gdb_13491,CC(O)C1COC1=N,3.12385,1.7474,1.44654,1.6882,64.99,-0.2675,0.0206,0.2881,926.0506,0.141994,-400.99931,-400.991215,-400.99027,-401.031936,29.843,-1600.131634766,-1610.160483604,-1619.643399612,-1486.598313923 -gdb_13492,CC(O)C1COC1=O,3.13472,1.77026,1.45379,3.2256,60.08,-0.2754,0.0042,0.2796,906.1221,0.129938,-420.90327,-420.895312,-420.894368,-420.935805,28.872,-1552.1366089011,-1561.362873728,-1570.25342124,-1445.283748872 -gdb_13493,CC(O)C1NCC1=O,3.10274,1.7002,1.43661,2.6625,64.59,-0.2402,-0.0306,0.2097,940.7194,0.140636,-400.987335,-400.9789,-400.977956,-401.020532,30.697,-1592.617214491,-1602.432710269,-1611.916253786,-1479.442201287 -gdb_13494,CC(O)C1OCC1=O,3.35835,1.59795,1.37094,1.5308,61.01,-0.2577,-0.0391,0.2186,937.6239,0.128295,-420.868197,-420.859976,-420.859032,-420.901221,29.599,-1530.1279857441,-1539.1892157041,-1548.079763216,-1423.581977616 -gdb_13495,CN(C)C1CNC1=O,3.11973,1.69253,1.4256,2.8654,68.79,-0.204,0.0319,0.2358,956.6012,0.15364,-381.122159,-381.113555,-381.112611,-381.155354,30.932,-1664.949549412,-1675.5475489131,-1685.624088435,-1545.035717057 -gdb_13496,CN(C)C1COC1=N,3.19086,1.66798,1.42234,1.8104,69.08,-0.217,0.0223,0.2394,959.5129,0.15367,-381.098293,-381.089897,-381.088953,-381.131294,30.405,-1649.973419618,-1660.701940991,-1670.778480513,-1529.937850517 -gdb_13497,CN(C)C1COC1=O,3.23132,1.66049,1.42604,3.4165,64.24,-0.2214,0.005,0.2264,943.3889,0.141648,-401.002689,-400.994436,-400.993492,-401.035632,29.406,-1602.251987677,-1612.181690093,-1621.66523361,-1488.917587187 -gdb_13498,CC(C)C1CCC1C,2.941,1.51036,1.16422,0.062,84.91,-0.2777,0.0785,0.3562,1165.303,0.222938,-314.27398,-314.264494,-314.263549,-314.307511,36.225,-2193.417548924,-2208.7952844781,-2222.429172521,-2034.473911787 -gdb_13499,CC(C)C1CCC1O,3.04914,1.56636,1.19266,1.3809,78.22,-0.2543,0.0718,0.3261,1106.3264,0.199288,-350.200411,-350.191102,-350.190158,-350.233973,35.041,-2010.919106454,-2024.6301781041,-2037.078701646,-1865.109860196 -gdb_13500,CC(C)C1COC1C,3.00175,1.54994,1.15578,1.7994,77.55,-0.2394,0.074,0.3134,1124.1048,0.199071,-350.197491,-350.188124,-350.18718,-350.231473,34.554,-2009.0867801741,-2022.7614563021,-2035.209979844,-1863.5410876961 -gdb_13501,CC(C)C1OCC1C,2.93873,1.61664,1.19601,1.6707,78.04,-0.2395,0.0785,0.318,1107.7361,0.199096,-350.198553,-350.189172,-350.188228,-350.232458,34.547,-2009.753194732,-2023.419085734,-2035.867609276,-1864.1591840611 -gdb_13502,CC(C)C1OCC1O,2.92377,1.7399,1.22526,2.4233,71.24,-0.2438,0.0595,0.3033,1043.4864,0.175412,-386.123505,-386.1143,-386.113356,-386.157407,33.414,-1826.3266664511,-1838.3252660401,-1849.587797572,-1693.845711353 -gdb_13503,CC(O)C1CCC1C,3.01137,1.55719,1.17374,1.4101,77.81,-0.2543,0.07,0.3243,1112.4107,0.199509,-350.200489,-350.191227,-350.190282,-350.23397,34.998,-2010.968052156,-2024.708616729,-2037.156512762,-1865.107977669 -gdb_13504,CC(O)C1CCC1O,3.16458,1.54341,1.20974,2.2083,71.19,-0.2484,0.0688,0.3172,1063.6943,0.175715,-386.12433,-386.115247,-386.114303,-386.157737,33.888,-1826.844361376,-1838.919517063,-1850.182048595,-1694.052789323 -gdb_13505,CC(O)C1COC1C,3.03438,1.6282,1.17779,2.26,70.68,-0.241,0.0652,0.3061,1064.0558,0.175479,-386.124,-386.114827,-386.113883,-386.158104,33.366,-1826.6372834061,-1838.655963283,-1849.918494815,-1694.283085126 -gdb_13506,CC(O)C1OCC1C,2.94358,1.69726,1.20855,1.0964,70.82,-0.2399,0.0669,0.3068,1052.6786,0.175652,-386.124309,-386.115159,-386.114215,-386.158294,33.314,-1826.831183687,-1838.864296271,-1850.126827803,-1694.402311836 -gdb_13507,CC(O)C1OCC1O,2.99405,1.82321,1.25037,3.5128,63.85,-0.2398,0.0453,0.285,983.1794,0.152502,-422.051464,-422.042785,-422.041841,-422.084657,31.706,-1644.7870577331,-1655.337994059,-1665.414533581,-1524.9761368541 -gdb_13508,CC(=O)C1CCC1O,3.11127,1.76625,1.38847,3.3254,67.97,-0.2475,-0.0247,0.2228,956.7142,0.153033,-384.953104,-384.944861,-384.943917,-384.986052,30.508,-1719.7411252561,-1730.566283015,-1740.642822537,-1600.032488344 -gdb_13509,CC(=O)C1NCC1O,3.27135,1.69014,1.39234,3.0497,64.76,-0.2319,-0.0117,0.2203,943.3952,0.140854,-400.985589,-400.977092,-400.976148,-401.019408,30.353,-1591.521583777,-1601.298173997,-1610.781717514,-1478.736881171 -gdb_13510,CC(=O)C1OCC1O,3.19934,1.87403,1.37896,2.2103,60.82,-0.2452,-0.0394,0.2059,912.3143,0.129018,-420.868842,-420.86079,-420.859846,-420.901893,28.856,-1530.532729049,-1539.7000080301,-1548.590555542,-1424.003663664 -gdb_13511,CC1CCC1C(C)=O,3.14831,1.56067,1.38791,2.5998,75.04,-0.2379,-0.0108,0.2271,1020.2333,0.175666,-349.022477,-349.013485,-349.012541,-349.056533,32.566,-1899.606539962,-1911.7394264771,-1923.001958009,-1767.4782449221 -gdb_13512,CC1CCC1C(N)=O,3.21839,1.58614,1.41397,3.4196,71.43,-0.2411,0.0289,0.2701,983.3138,0.165339,-365.094499,-365.085535,-365.084591,-365.128666,32.272,-1796.1968218161,-1807.4580983301,-1818.127633857,-1670.5155542421 -gdb_13513,CC1CCN1C(C)=O,3.17988,1.72943,1.21597,3.6559,73.3,-0.232,0.0326,0.2645,1034.0993,0.16443,-365.092339,-365.083314,-365.08237,-365.126536,31.691,-1794.841402376,-1806.064400841,-1816.733936368,-1669.178960072 -gdb_13514,CC1CCN1C(N)=O,3.26181,1.74872,1.23524,3.5004,69.3,-0.2334,0.0548,0.2882,999.1352,0.154542,-381.155192,-381.146768,-381.145824,-381.188138,30.925,-1685.678054209,-1696.3890053301,-1706.465544852,-1565.607972113 -gdb_13515,CC1C[NH2+]C1C([O-])=O,3.15856,1.77193,1.44993,5.0543,63.63,-0.2465,0.0156,0.2621,914.1425,0.143321,-401.01931,-401.011556,-401.010612,-401.051735,28.513,-1612.6818147661,-1622.9246441731,-1632.40818769,-1499.022364614 -gdb_13516,CC1COC1C(C)=O,2.96569,1.76217,1.44061,3.5664,67.67,-0.2344,-0.0197,0.2147,956.205,0.151701,-384.939611,-384.930808,-384.929863,-384.973721,30.888,-1711.2741463191,-1721.747899038,-1731.823811051,-1592.294674865 -gdb_13517,CC1COC1C(N)=O,3.0008,1.88637,1.43211,2.6686,63.71,-0.2349,0.0274,0.2624,913.2487,0.142037,-401.019483,-401.011134,-401.01019,-401.052783,30.15,-1612.7903738231,-1622.6598353751,-1632.143378892,-1499.679994046 -gdb_13518,CC1[NH2+]CC1C([O-])=O,3.00941,1.83101,1.54953,5.4656,64.35,-0.2553,0.0175,0.2728,892.0431,0.143549,-401.016892,-401.009349,-401.008405,-401.048682,28.369,-1611.164498004,-1621.5397318101,-1631.023275327,-1497.1065796371 -gdb_13519,CC1OCC1C(C)=O,3.17141,1.63982,1.40545,3.2615,67.88,-0.2469,-0.0225,0.2244,969.5336,0.151817,-384.944754,-384.935994,-384.93505,-384.978951,30.832,-1714.501425106,-1725.002160712,-1735.078700234,-1595.576546935 -gdb_13520,CC1OCC1C(N)=O,3.26795,1.64852,1.43828,4.4321,64.35,-0.244,0.0172,0.2612,933.4401,0.141588,-401.017118,-401.008449,-401.007505,-401.051102,30.508,-1611.3063150381,-1620.97497371,-1630.458517227,-1498.625151417 -gdb_13521,CN1CCC1C(C)=O,3.12878,1.71144,1.19925,2.7354,72.48,-0.2172,-0.0096,0.2076,1035.305,0.163701,-365.05803,-365.049183,-365.048239,-365.092229,31.687,-1773.312196095,-1784.6468911621,-1795.316426689,-1647.651008809 -gdb_13522,CN1CCC1C(N)=O,3.31159,1.58175,1.31205,3.5624,68.99,-0.2238,0.0333,0.2571,994.7132,0.154172,-381.134961,-381.126504,-381.12556,-381.168063,30.906,-1672.98291963,-1683.6731629541,-1693.749702476,-1553.0107289381 -gdb_13523,C[NH+]1CCC1C([O-])=O,3.34544,1.61301,1.3395,5.0314,64.97,-0.2446,0.0136,0.2582,964.818,0.142662,-401.014906,-401.007056,-401.006112,-401.047391,28.534,-1609.91826513,-1620.100853673,-1629.58439719,-1496.2964655181 -gdb_13524,NC(=O)C1CCC1O,3.13996,1.80862,1.43909,4.3087,64.51,-0.2467,0.0165,0.2632,913.1712,0.14286,-401.026133,-401.018039,-401.017095,-401.059013,30.066,-1616.963308673,-1626.99278502,-1636.476328537,-1503.589375116 -gdb_13525,NC(=O)C1NCC1O,3.40815,1.77915,1.28773,2.6611,61.15,-0.2297,0.0278,0.2575,927.7788,0.131915,-417.057765,-417.050032,-417.049088,-417.090083,28.968,-1488.208502017,-1497.57532886,-1506.465876372,-1380.859282369 -gdb_13526,NC(=O)C1OCC1O,3.01238,2.01082,1.36305,5.7577,57.67,-0.2353,0.0251,0.2604,884.4145,0.118462,-436.933805,-436.92585,-436.924906,-436.96682,28.676,-1422.693424872,-1431.032391973,-1439.32994348,-1322.51914313 -gdb_13527,[NH3+]C1CCC1C([O-])=O,2.87838,2.01008,1.33937,5.8298,63.95,-0.2496,0.0231,0.2727,921.8418,0.143589,-401.02319,-401.01548,-401.014535,-401.0557,28.773,-1615.1165496861,-1625.3869894891,-1634.8699054971,-1501.5104377991 -gdb_13528,NC1C[NH2+]C1C([O-])=O,3.1854,1.81035,1.47426,4.3459,60.25,-0.2446,0.0118,0.2564,884.048,0.132535,-417.065068,-417.05745,-417.056506,-417.097471,28.007,-1492.791200244,-1502.2301906221,-1511.120738134,-1385.495318861 -gdb_13529,[NH3+]C1COC1C([O-])=O,3.01478,2.02011,1.34903,6.6065,57.13,-0.2476,0.0135,0.2612,885.2049,0.119503,-436.936199,-436.928681,-436.927737,-436.968667,27.244,-1424.1956814181,-1432.808869952,-1441.106421459,-1323.678152253 -gdb_13530,OC1C[NH2+]C1C([O-])=O,3.15242,1.97206,1.46783,4.7926,56.59,-0.2519,0.0088,0.2606,853.4386,0.119698,-436.945241,-436.937833,-436.936889,-436.977629,27.06,-1429.8696177961,-1438.5518323201,-1446.849383827,-1329.301887911 -gdb_13531,CC(C#C)C1CC1C,2.76038,1.57462,1.13765,0.6065,80.72,-0.2555,0.0562,0.3117,1119.5846,0.174845,-311.829111,-311.819752,-311.818808,-311.863025,34.73,-1914.943487431,-1926.8467056521,-1938.109237184,-1782.982109785 -gdb_13532,CC(C#C)C1CC1O,2.76379,1.73494,1.19704,1.2618,73.45,-0.2562,0.0496,0.3059,1034.7253,0.15158,-347.753542,-347.74467,-347.743726,-347.78691,33.137,-1731.190026961,-1741.6211090681,-1751.69764859,-1612.000967501 -gdb_13533,CC(C#C)C1CN1C,2.8651,1.64139,1.16956,1.3126,77.56,-0.2254,0.05,0.2754,1073.1223,0.163085,-327.859954,-327.850783,-327.849838,-327.893575,33.71,-1785.6935761741,-1796.825585834,-1807.494493852,-1659.9257123581 -gdb_13534,CC(C#C)C1OC1C,2.97163,1.49585,1.13976,1.2375,73.66,-0.259,0.0481,0.3072,1094.039,0.150813,-347.756832,-347.747691,-347.746747,-347.790797,33.095,-1733.254531571,-1743.516813757,-1753.593353279,-1614.4400949841 -gdb_13535,CC(C#C)N1CC1C,2.77445,1.74326,1.20337,1.3203,77.75,-0.2278,0.0492,0.277,1053.8251,0.162772,-327.862681,-327.853525,-327.852581,-327.896177,33.865,-1787.404793217,-1798.546215512,-1809.215751039,-1661.5584907761 -gdb_13536,CC(C#N)C1CC1C,2.78353,1.58948,1.14584,3.9419,75.58,-0.2858,0.0374,0.3231,1092.5433,0.164694,-327.938456,-327.929472,-327.928527,-327.972204,32.598,-1834.954287692,-1846.203641535,-1856.872549553,-1709.266117519 -gdb_13537,CC(C#N)C1CC1O,2.96114,1.5612,1.17797,5.2644,68.7,-0.2721,0.0441,0.3161,1040.8687,0.1412,-363.860652,-363.852045,-363.851101,-363.893948,31.253,-1649.798344607,-1659.506536346,-1668.990079863,-1536.941478466 -gdb_13538,CC(C#N)C1CN1C,2.88987,1.65779,1.17681,4.1354,72.44,-0.2397,0.0305,0.2702,1047.0084,0.152856,-343.968194,-343.959381,-343.958437,-344.001677,31.616,-1705.01097899,-1715.4784566191,-1725.554996141,-1585.533892899 -gdb_13539,CC(C#N)C1NC1C,2.89816,1.53634,1.14117,3.5701,72.27,-0.2637,0.0371,0.3008,1082.6172,0.153366,-343.982458,-343.973586,-343.972642,-344.016285,31.761,-1713.961767366,-1724.3922219641,-1734.468761486,-1594.700544371 -gdb_13540,CC(C#N)C1OC1C,2.99536,1.50547,1.14554,2.4029,68.67,-0.2809,0.0278,0.3087,1068.21,0.14049,-363.864689,-363.855883,-363.854939,-363.898553,31.059,-1652.33159844,-1661.914915888,-1671.398459405,-1539.831157411 -gdb_13541,CC(C#N)N1CC1C,2.79964,1.75636,1.21318,4.1913,72.65,-0.2467,0.0301,0.2768,1028.0451,0.152546,-343.970808,-343.962001,-343.961057,-344.004209,31.786,-1706.651287516,-1717.122530199,-1727.199069721,-1587.122745687 -gdb_13542,CC1CC1C(N)C#N,2.74727,1.70802,1.28917,2.5569,71.89,-0.2669,0.025,0.2919,1009.6481,0.15409,-343.978519,-343.969748,-343.968804,-344.011928,31.968,-1711.4900094151,-1721.983842422,-1732.060381944,-1591.9664876581 -gdb_13543,CC1CC1C(O)C#C,3.7039,1.35049,1.09047,1.3592,74.22,-0.2613,0.0334,0.2947,1110.7944,0.151274,-347.750664,-347.741487,-347.740543,-347.784525,33.504,-1729.384056059,-1739.6237479211,-1749.700287443,-1610.504358536 -gdb_13544,CC1CC1C(O)C#N,3.6796,1.35809,1.09807,3.822,69.07,-0.2907,0.0135,0.3042,1084.3106,0.140995,-363.857735,-363.848934,-363.84799,-363.891429,31.429,-1647.967900854,-1657.5543558471,-1667.037899364,-1535.3607832951 -gdb_13545,CC1NC1C(N)C#N,3.64951,1.35733,1.10034,5.4645,69.1,-0.2601,0.0223,0.2825,1085.8102,0.14236,-360.02066,-360.011879,-360.010935,-360.054291,31.379,-1589.32969484,-1598.9280725041,-1608.411616021,-1476.322854048 -gdb_13546,CC1NC1C(O)C#C,3.80433,1.34749,1.09365,2.2794,70.9,-0.2477,0.0299,0.2776,1093.9732,0.139848,-363.793246,-363.784135,-363.78319,-363.827356,32.704,-1607.500472953,-1616.892400156,-1626.375316164,-1495.154399138 -gdb_13547,CC1NC1C(O)C#N,3.77575,1.35611,1.10209,4.3352,65.76,-0.2675,0.0094,0.2769,1067.3968,0.129566,-379.899757,-379.891049,-379.890105,-379.933586,30.631,-1525.732912708,-1534.4885457851,-1543.379093297,-1419.587882831 -gdb_13548,CC1OC1C(N)C#N,2.7937,1.8523,1.27023,4.5009,65.02,-0.2665,0.0194,0.2859,966.8279,0.129668,-379.899487,-379.890839,-379.889895,-379.93331,30.489,-1525.5634852781,-1534.356768895,-1543.247316407,-1419.414690347 -gdb_13549,CC1OC1C(O)C#C,3.75519,1.3558,1.11393,1.3062,67.22,-0.2607,0.0221,0.2829,1073.4431,0.127067,-383.675298,-383.666313,-383.665369,-383.709275,31.938,-1545.7579799161,-1554.340420509,-1563.230968021,-1440.066011537 -gdb_13550,CC1OC1C(O)C#N,3.75114,1.36311,1.12207,4.2141,62.1,-0.2829,0.0002,0.2831,1047.101,0.116715,-399.780274,-399.77167,-399.770726,-399.814102,29.895,-1463.0271933561,-1470.959534625,-1479.257086132,-1363.619100103 -gdb_13551,CN1CC1C(N)C#N,3.70458,1.40115,1.12784,2.4662,69.9,-0.2407,0.0222,0.2629,1058.781,0.142186,-360.010283,-360.001634,-360.00069,-360.043535,31.066,-1582.818033947,-1592.4992427991,-1601.982786316,-1469.573367244 -gdb_13552,CN1CC1C(O)C#C,3.82363,1.39805,1.12189,1.1509,71.35,-0.2295,0.0268,0.2562,1065.5355,0.139577,-363.781616,-363.772694,-363.77175,-363.815043,32.43,-1600.202543283,-1609.713069687,-1619.196613204,-1487.427880821 -gdb_13553,CN1CC1C(O)C#N,3.79671,1.40647,1.12971,2.8073,66.31,-0.2475,0.0062,0.2537,1039.4634,0.129248,-379.887539,-379.878992,-379.878048,-379.920781,30.377,-1518.066007746,-1526.922669772,-1535.813217284,-1411.552630086 -gdb_13554,NC(C#N)C1CC1O,4.27054,1.32725,1.1565,1.37,65.35,-0.2406,0.0141,0.2548,1022.4638,0.131318,-379.903646,-379.895654,-379.89471,-379.936181,29.782,-1528.173295209,-1537.37822473,-1546.268772242,-1421.216268686 -gdb_13555,OC(C#C)C1CC1O,4.35913,1.35014,1.16924,2.6798,66.57,-0.233,0.0177,0.2507,1020.262,0.128566,-383.674691,-383.666385,-383.665441,-383.707385,31.328,-1545.3770819531,-1554.385601157,-1563.276148669,-1438.880019527 -gdb_13556,OC(C#N)C1CC1O,4.36889,1.34592,1.17143,1.6265,61.59,-0.2512,-0.0041,0.2471,998.0361,0.118102,-399.779557,-399.77157,-399.770626,-399.812141,29.402,-1462.577269403,-1470.896783725,-1479.194335232,-1362.388554954 -gdb_13557,CC(C=O)C1CC1C,2.61588,1.63435,1.12977,2.6093,75.79,-0.2414,-0.017,0.2244,1110.5698,0.174759,-349.007595,-348.99818,-348.997236,-349.042274,33.589,-1890.267951024,-1902.135401232,-1913.397932764,-1758.5305940911 -gdb_13558,CC(C=O)C1CC1O,2.5939,1.94831,1.24914,3.0385,68.1,-0.2457,-0.0408,0.2049,994.046,0.151914,-384.935365,-384.926772,-384.925828,-384.968536,31.459,-1708.609743105,-1719.215272714,-1729.291812236,-1589.0410407 -gdb_13559,CC(C=O)C1CN1C,2.75442,1.65659,1.1541,2.5356,72.55,-0.2306,-0.0239,0.2067,1071.7604,0.162918,-365.038145,-365.028891,-365.027946,-365.07264,32.625,-1760.83417963,-1771.913478534,-1782.582386552,-1635.358735008 -gdb_13560,CC(C=O)C1NC1C,2.75807,1.52804,1.11282,2.9533,72.44,-0.2463,-0.0212,0.2251,1112.2533,0.163415,-365.05055,-365.041247,-365.040303,-365.085475,32.736,-1768.618428775,-1779.666979738,-1790.336515265,-1643.412813023 -gdb_13561,CC(C=O)C1OC1C,2.85279,1.48839,1.11394,1.2857,68.83,-0.25,-0.0291,0.221,1100.0618,0.150585,-384.933444,-384.924221,-384.923276,-384.968389,32.027,-1707.4042983161,-1717.614497255,-1727.690409268,-1588.948796877 -gdb_13562,CC(C=O)N1CC1C,2.84583,1.61731,1.1627,2.5597,72.63,-0.238,-0.0219,0.2161,1072.8814,0.162703,-365.042988,-365.033753,-365.032809,-365.077401,32.767,-1763.873205717,-1774.964427292,-1785.633962819,-1638.346305357 -gdb_13563,CC1CC1C(O)C=O,4.09158,1.2608,1.06082,2.4069,69.38,-0.2626,-0.0348,0.2278,1125.6665,0.151747,-384.936214,-384.927456,-384.926511,-384.969896,31.65,-1709.1424982461,-1719.6444888701,-1729.720400883,-1589.8944529401 -gdb_13564,CC1CC1N(C)C=O,3.50339,1.37729,1.2151,3.8401,73.07,-0.2362,0.0284,0.2646,1072.6568,0.164831,-365.074864,-365.066005,-365.065061,-365.108322,32.006,-1783.875682601,-1795.2028475601,-1805.872383087,-1657.749511146 -gdb_13565,CC1NC1C(O)C=O,4.18123,1.247,1.07175,2.4262,65.96,-0.2534,-0.0353,0.2181,1109.3943,0.140526,-400.979566,-400.970971,-400.970026,-401.013197,30.759,-1587.74209707,-1597.4571914081,-1606.940107416,-1474.839422772 -gdb_13566,CC1OC1C(O)C=O,4.25551,1.24781,1.08653,1.7956,62.22,-0.2715,-0.0424,0.2291,1088.6071,0.127628,-420.861627,-420.853111,-420.852167,-420.895255,30.039,-1526.0052516141,-1534.881366419,-1543.771913931,-1419.8382589221 -gdb_13567,CN(C=O)C1CC1O,3.66965,1.42074,1.22702,4.7265,66.17,-0.234,0.0309,0.2649,1016.9236,0.141097,-400.995181,-400.986559,-400.985615,-401.02843,30.826,-1597.540650105,-1607.2388017,-1616.722345217,-1484.398267369 -gdb_13568,CN1CC1C(O)C=O,4.25188,1.29678,1.09222,2.4605,66.83,-0.2372,-0.0418,0.1954,1080.5104,0.139946,-400.966366,-400.957817,-400.956873,-400.999813,30.623,-1579.45897827,-1589.202938022,-1598.686481539,-1466.440842316 -gdb_13569,OC(C=O)C1CC1O,4.21995,1.39428,1.22579,2.5365,61.74,-0.2361,-0.0455,0.1907,984.0552,0.128922,-420.860838,-420.852879,-420.851935,-420.893433,29.584,-1525.5101470131,-1534.735784331,-1543.626331843,-1418.694937524 -gdb_13570,CC1CC1C(=O)C#C,4.04368,1.29826,1.23656,2.7124,74.29,-0.2596,-0.0564,0.2032,1043.9173,0.128444,-346.576212,-346.56785,-346.566906,-346.609207,30.486,-1620.256475905,-1629.2304821141,-1638.121029626,-1514.2043173601 -gdb_13571,CC1CC1C(=O)C#N,4.05802,1.29899,1.23386,4.3481,68.83,-0.2893,-0.0836,0.2057,1022.1127,0.117836,-362.677467,-362.66939,-362.668446,-362.710342,28.697,-1535.190728356,-1543.4543943771,-1551.751945884,-1435.4406426981 -gdb_13572,CC1CN1C(=N)C#N,3.12217,1.77668,1.34512,3.1791,69.13,-0.2612,-0.0537,0.2075,927.9641,0.118744,-358.830448,-358.822497,-358.821553,-358.863014,28.421,-1470.312572846,-1478.654677492,-1486.952228999,-1370.008396741 -gdb_13573,CC1CN1C(=O)C#C,3.85202,1.54376,1.25017,3.4754,70.06,-0.256,-0.039,0.217,975.8224,0.116767,-362.624385,-362.616126,-362.615181,-362.65722,29.521,-1501.881295618,-1510.0307550011,-1518.327678999,-1402.1061096 -gdb_13574,CC1CN1C(=O)C#N,3.87754,1.54164,1.24446,4.9814,64.9,-0.2826,-0.064,0.2186,957.3501,0.106211,-378.72604,-378.718063,-378.717119,-378.758776,27.725,-1417.066551669,-1424.503788337,-1432.2083438391,-1323.606616227 -gdb_13575,CC1NC1C(=O)C#C,4.14749,1.30064,1.22619,3.9644,70.68,-0.2559,-0.0616,0.1942,1029.8841,0.116874,-362.612324,-362.604061,-362.603116,-362.645359,29.688,-1494.312909569,-1502.459858916,-1510.756782914,-1394.663225351 -gdb_13576,CC1NC1C(=O)C#N,4.13099,1.30273,1.23226,4.515,65.31,-0.2795,-0.0898,0.1897,1005.787,0.106217,-378.712966,-378.704987,-378.704043,-378.745868,27.918,-1408.862499003,-1416.2984806531,-1424.003036155,-1315.506730055 -gdb_13577,CC1OC1C(=O)C#C,4.14291,1.31299,1.25807,3.6176,66.59,-0.269,-0.0716,0.1974,1003.0092,0.103977,-382.494244,-382.486064,-382.485119,-382.527234,28.924,-1432.487585344,-1439.798065194,-1447.501993187,-1339.547227354 -gdb_13578,CC1OC1C(=O)C#N,4.12999,1.31446,1.26354,3.4358,61.3,-0.2982,-0.1008,0.1974,979.7401,0.093264,-398.59329,-398.585384,-398.58444,-398.626148,27.198,-1346.0356704141,-1352.628907477,-1359.740466974,-1259.389855203 -gdb_13579,CN1CC1C(=O)C#C,4.33799,1.32684,1.24292,1.7163,72.06,-0.2366,-0.0681,0.1685,1010.5997,0.116554,-362.603532,-362.595311,-362.594366,-362.636419,29.527,-1488.795850441,-1496.969155166,-1505.266079164,-1389.053294891 -gdb_13580,CN1CC1C(=O)C#N,4.38581,1.32625,1.23422,3.4325,66.77,-0.2585,-0.0961,0.1624,990.5088,0.105915,-378.703423,-378.695495,-378.694551,-378.736153,27.753,-1402.874180616,-1410.342165225,-1418.046720727,-1309.41048012 -gdb_13581,OC1CC1C(=O)C#C,4.53165,1.35081,1.22418,3.2323,68.24,-0.2497,-0.0668,0.1829,983.43,0.105099,-382.502354,-382.494651,-382.493707,-382.534504,28.606,-1437.5766833341,-1445.186484977,-1452.891040479,-1344.109217784 -gdb_13582,OC1CC1C(=O)C#N,4.49972,1.35224,1.23191,3.8759,62.83,-0.2717,-0.0921,0.1796,959.4142,0.09439,-398.602155,-398.594703,-398.593759,-398.634178,26.971,-1351.598537699,-1358.476663848,-1365.588223345,-1264.4287524731 -gdb_13583,CC1CC1C(=O)C=O,3.6096,1.37289,1.24307,1.7448,67.57,-0.2472,-0.091,0.1563,1026.7972,0.12857,-383.753331,-383.745056,-383.744111,-383.786469,29.405,-1594.7243897131,-1603.752361696,-1612.642281699,-1488.5059412831 -gdb_13584,CC1CN1C(=N)C=O,4.22926,1.39443,1.1608,3.3842,68.65,-0.247,-0.0728,0.1742,1029.6828,0.129371,-379.903512,-379.89533,-379.894386,-379.936362,29.179,-1528.089209003,-1537.174911814,-1546.065459326,-1421.329847815 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-gdb_13745,NC(=O)C1OC1C#C,3.17484,1.67963,1.41886,2.6132,60.16,-0.2526,-0.0055,0.2471,889.5665,0.093495,-398.57104,-398.563075,-398.562131,-398.60358,28.717,-1332.073595164,-1338.629809196,-1345.741368693,-1245.228232091 -gdb_13746,NC(=O)C1OC1C#N,3.22459,1.69641,1.43377,2.5541,55.25,-0.2692,-0.028,0.2412,863.0789,0.083096,-414.673301,-414.6657,-414.664756,-414.70563,26.7,-1247.639121669,-1253.534568724,-1260.053132216,-1167.038728164 -gdb_13747,NC(=O)N1CC1C#C,3.36767,1.76331,1.34882,3.5054,64.78,-0.2498,0.0261,0.276,905.3434,0.106117,-378.69123,-378.683265,-378.68232,-378.723705,29.188,-1395.222963379,-1402.667730155,-1410.371658148,-1301.599248088 -gdb_13748,NC(=O)N1CC1C#N,3.49838,1.77098,1.34733,6.2141,59.73,-0.2687,0.008,0.2767,881.2772,0.09574,-394.795906,-394.788275,-394.787331,-394.828235,27.186,-1312.303924119,-1319.069098648,-1326.180658145,-1224.965966481 -gdb_13749,CC(=O)C1CC1C=O,3.4299,1.35332,1.20455,4.1936,67.29,-0.2421,-0.0382,0.2039,1049.0353,0.128087,-383.761636,-383.753166,-383.752222,-383.79539,29.659,-1599.9358519581,-1608.841459686,-1617.732007198,-1494.103949072 -gdb_13750,CC(=O)C1CN1C=O,4.29655,1.45689,1.223,5.2641,64.37,-0.2514,-0.0408,0.2105,984.3818,0.116629,-399.809925,-399.801687,-399.800743,-399.843294,28.442,-1481.6334627151,-1489.795472278,-1498.093023785,-1381.937342831 -gdb_13751,CC(=O)C1NC1C=O,3.66144,1.40313,1.18342,5.0902,63.87,-0.2451,-0.0455,0.1996,1026.1487,0.116363,-399.794802,-399.78639,-399.785446,-399.829552,28.882,-1472.143644108,-1480.196467105,-1488.494018612,-1373.314114153 -gdb_13752,CC(=O)C1OC1C=O,3.51052,1.39088,1.23524,3.9434,59.82,-0.2588,-0.0595,0.1993,1003.1093,0.103423,-419.673865,-419.665569,-419.664625,-419.707641,28.206,-1408.52552667,-1415.762587967,-1423.467143469,-1315.822367082 -gdb_13753,CC(=O)N1CC1C=O,3.15382,1.87645,1.54933,3.7111,63.32,-0.2493,-0.047,0.2024,867.1254,0.116329,-399.807095,-399.798753,-399.797809,-399.840496,28.551,-1479.857612245,-1487.954360872,-1496.251912379,-1380.181572649 -gdb_13754,NC(=O)C1CC1C=O,3.48552,1.38039,1.22718,4.8959,63.59,-0.239,-0.0206,0.2185,1007.2966,0.117978,-399.833177,-399.824948,-399.824004,-399.866359,29.257,-1496.224301983,-1504.391959127,-1512.689510634,-1396.410837916 -gdb_13755,NC(=O)C1CN1C=O,4.25498,1.50132,1.26078,6.4559,60.67,-0.2486,-0.006,0.2426,937.414,0.10644,-415.881542,-415.873487,-415.872543,-415.914515,28.092,-1377.9696034241,-1385.357266881,-1393.061822383,-1284.402363943 -gdb_13756,NC(=O)C1NC1C=O,3.70261,1.43937,1.20318,6.1594,60.2,-0.2408,-0.0264,0.2144,983.382,0.106206,-415.866212,-415.858,-415.857056,-415.900071,28.53,-1368.349890454,-1375.639034998,-1383.3435905,-1275.338623947 -gdb_13757,NC(=O)C1OC1C=O,3.72975,1.42853,1.2281,5.2615,56.45,-0.2526,-0.0425,0.2101,964.7016,0.093291,-435.74582,-435.73769,-435.736746,-435.77958,27.817,-1305.073765421,-1311.525812959,-1318.637372456,-1218.737939656 -gdb_13758,NC(=O)N1CC1C=O,3.22512,1.92591,1.56024,3.8539,59.37,-0.2485,-0.0398,0.2087,834.7364,0.106228,-415.871967,-415.864029,-415.863085,-415.904706,28.002,-1371.961204749,-1379.422286759,-1387.126842261,-1278.247128162 -gdb_13759,[O-]C(=O)C1CN1C=[NH2+],3.81259,2.08815,1.54287,2.7387,57.04,-0.2624,-0.0006,0.2618,795.2477,0.109069,-415.86883,-415.862249,-415.861305,-415.899466,25.226,-1369.9927090161,-1378.305320739,-1386.009876241,-1274.958981002 -gdb_13760,CC(C)C1CC1C#C,2.9766,1.48409,1.17304,0.7433,81.45,-0.2404,0.0503,0.2907,1110.2566,0.17488,-311.834,-311.824778,-311.823834,-311.867522,34.669,-1918.011378932,-1930.000565886,-1941.263097418,-1785.8040177581 -gdb_13761,CC(C)C1CC1C#N,3.01296,1.49751,1.18385,4.0911,76.04,-0.285,0.0312,0.3162,1081.5661,0.164736,-327.942557,-327.933707,-327.932763,-327.975959,32.466,-1837.5277021011,-1848.8611421501,-1859.530677677,-1711.622413814 -gdb_13762,CC(C)C1NC1C#C,3.06767,1.45992,1.17164,1.5334,78.03,-0.2447,0.0369,0.2816,1098.5798,0.163564,-327.873307,-327.864226,-327.863282,-327.90687,33.725,-1794.072703851,-1805.261189321,-1815.930724848,-1668.2684445131 -gdb_13763,CC(C)C1NC1C#N,3.10458,1.46879,1.18121,4.6169,72.72,-0.2751,0.0158,0.2909,1071.2352,0.153285,-343.980048,-343.971324,-343.97038,-344.013451,31.634,-1712.449470676,-1722.972796606,-1733.049336128,-1592.922183865 -gdb_13764,CC(C)C1OC1C#C,3.12651,1.44452,1.18911,1.7222,74.14,-0.2597,0.0204,0.2802,1081.1694,0.150697,-347.75566,-347.746628,-347.745684,-347.789323,32.999,-1732.519091023,-1742.84977169,-1752.926311212,-1613.5151467181 -gdb_13765,CC(C)C1OC1C#N,3.15447,1.45989,1.20047,3.6578,68.96,-0.2952,-0.0029,0.2923,1052.4555,0.140367,-363.86027,-363.851586,-363.850642,-363.893768,30.953,-1649.5586361691,-1659.218509715,-1668.702053232,-1536.8285268461 -gdb_13766,CC(C)N1CC1C#C,3.25648,1.49211,1.26586,0.8618,78.49,-0.2238,0.0338,0.2576,1050.8899,0.163104,-327.8622,-327.853253,-327.852308,-327.895484,33.695,-1787.102961388,-1798.375533064,-1809.044441082,-1661.123627039 -gdb_13767,CC(C)N1CC1C#N,3.35245,1.50619,1.26547,3.0188,73.12,-0.2489,0.0126,0.2614,1023.9306,0.152832,-343.969135,-343.960531,-343.959586,-344.002308,31.603,-1705.601464959,-1716.200091969,-1726.276003982,-1585.929851078 -gdb_13768,CC(O)C1CC1C#C,3.07502,1.48424,1.1801,2.1261,74.51,-0.2401,0.0498,0.29,1070.8313,0.151211,-347.757045,-347.747998,-347.747053,-347.790613,33.532,-1733.388190988,-1743.70945902,-1753.785371033,-1614.324633328 -gdb_13769,CC(O)C1CC1C#N,3.1261,1.50098,1.19043,5.5117,69.2,-0.2748,0.0308,0.3056,1041.5894,0.1411,-363.864994,-363.856352,-363.855408,-363.89834,31.309,-1652.5229886851,-1662.209217609,-1671.692761126,-1539.697497994 -gdb_13770,CC(O)C1NC1C#C,3.1623,1.4453,1.18129,2.4756,71.12,-0.2457,0.0362,0.282,1060.8034,0.139975,-363.79586,-363.787009,-363.786065,-363.829276,32.559,-1609.140781479,-1618.695861022,-1628.179404539,-1496.359216418 -gdb_13771,CC(O)C1NC1C#N,3.2206,1.46588,1.20061,4.2782,65.84,-0.2735,0.0162,0.2897,1027.2831,0.129628,-379.903143,-379.894605,-379.893661,-379.936515,30.5,-1527.857658182,-1536.719967789,-1545.610515301,-1421.425856692 -gdb_13772,CC(O)C1OC1C#C,3.67392,1.42305,1.18514,1.004,66.91,-0.2639,0.0139,0.2778,1020.2427,0.127395,-383.676403,-383.667723,-383.666778,-383.710153,31.61,-1546.451377361,-1555.225208199,-1564.115128202,-1440.616964439 -gdb_13773,CC(O)C1OC1C#N,3.72627,1.45788,1.19441,2.4605,61.73,-0.2859,-0.0097,0.2763,987.1119,0.117079,-399.780591,-399.772271,-399.771327,-399.814074,29.551,-1463.2261137091,-1471.336667534,-1479.634219041,-1363.601529851 -gdb_13774,CN(C)C1CC1C#N,3.49945,1.46881,1.2207,4.5207,73.84,-0.2152,0.0292,0.2443,1039.9296,0.15339,-343.963754,-343.955155,-343.95421,-343.996985,31.378,-1702.22483903,-1712.826603585,-1722.902515598,-1582.589620671 -gdb_13775,CC(C)C1CC1C=O,3.33287,1.29299,1.03723,3.2868,76.83,-0.2444,-0.0165,0.2278,1183.6717,0.175114,-349.012949,-349.003801,-349.002857,-349.046894,33.391,-1893.62763421,-1905.6626293211,-1916.925160853,-1761.4296856711 -gdb_13776,CC(C)C1CN1C=O,3.04834,1.47263,1.35181,3.7956,72.9,-0.247,0.0089,0.256,1029.3977,0.164138,-365.0611,-365.0522,-365.051255,-365.094649,32.1,-1775.2386487251,-1786.5400858151,-1797.208993833,-1649.1695805891 -gdb_13777,CC(C)C1NC1C=O,3.35735,1.30591,1.05151,3.1313,73.07,-0.2479,-0.0266,0.2213,1160.0386,0.163658,-365.053346,-365.044308,-365.043363,-365.087311,32.604,-1770.372943939,-1781.587784787,-1792.256692805,-1644.5649195471 -gdb_13778,CC(C)C1OC1C=O,3.05585,1.47705,1.30281,2.9943,69.25,-0.2594,-0.043,0.2164,1036.9494,0.150788,-384.932415,-384.923443,-384.922499,-384.966242,31.749,-1706.758591555,-1717.1262952531,-1727.202834775,-1587.6015350541 -gdb_13779,CC(C)N1CC1C=O,3.55904,1.34881,1.08385,2.8986,74.45,-0.2387,-0.0293,0.2094,1126.8824,0.163027,-365.046267,-365.037299,-365.036355,-365.079835,32.584,-1765.930807728,-1777.1895742061,-1787.859109733,-1639.873662263 -gdb_13780,CC(O)C1CC1C=O,2.74347,1.53798,1.29788,2.8005,69.49,-0.2416,-0.0179,0.2237,1026.447,0.151615,-384.937187,-384.928192,-384.927247,-384.971203,32.172,-1709.7530645031,-1720.106335494,-1730.182247507,-1590.714607203 -gdb_13781,CC(O)C1CN1C=O,3.2529,1.56305,1.38678,4.9309,66.36,-0.2417,0.0193,0.261,965.6047,0.140288,-400.988625,-400.979924,-400.97898,-401.021923,30.95,-1593.4267011011,-1603.075279485,-1612.558823002,-1480.315066306 -gdb_13782,CC(O)C1NC1C=O,3.52127,1.36951,1.07153,4.3993,66.16,-0.2463,-0.0216,0.2247,1096.9136,0.140094,-400.976247,-400.96742,-400.966476,-401.010332,31.416,-1585.659394699,-1595.228906949,-1604.712450466,-1473.041609487 -gdb_13783,CC(O)C1OC1C=O,2.90433,1.63437,1.32046,2.9383,61.78,-0.2535,-0.0298,0.2237,972.0301,0.12742,-420.856306,-420.847743,-420.846799,-420.890008,30.385,-1522.6662762251,-1531.512898107,-1540.403445619,-1416.545719199 -gdb_13784,CC(=O)C1CC1CO,3.98398,1.20061,1.08906,2.0082,69.56,-0.2427,-0.014,0.2287,1144.5061,0.151793,-384.944305,-384.935171,-384.934227,-384.978603,32.216,-1714.219673565,-1724.485720805,-1734.562260327,-1595.358173803 -gdb_13785,CC(=O)C1NC1CO,4.14082,1.21014,1.10138,4.0182,65.9,-0.2464,-0.0236,0.2228,1119.5237,0.140739,-400.982607,-400.973757,-400.972813,-401.016824,31.126,-1589.650351939,-1599.205431482,-1608.688974999,-1477.115397915 -gdb_13786,CC(=O)C1OC1CO,3.65374,1.22669,1.20034,1.3557,61.59,-0.2543,-0.0312,0.223,1065.1649,0.127506,-420.863385,-420.854539,-420.853595,-420.897782,30.557,-1527.1084124361,-1535.777449271,-1544.667996783,-1421.4239741651 -gdb_13787,CC(=O)N1CC1CO,3.70748,1.39001,1.08032,4.0789,66.57,-0.2537,0.0013,0.2549,1094.8886,0.140338,-400.997838,-400.988882,-400.987938,-401.032209,31.039,-1599.207941518,-1608.696505107,-1618.180048624,-1486.7696238801 -gdb_13788,CCC1CC1C(C)=O,3.83296,1.20246,1.09704,2.5445,76.89,-0.2398,-0.0098,0.23,1196.7228,0.175288,-349.025291,-349.016008,-349.015064,-349.059572,33.432,-1901.372350288,-1913.3226316841,-1924.585163216,-1769.3852447731 -gdb_13789,CCC1CC1C(N)=O,3.87597,1.22583,1.11494,3.316,73.11,-0.2437,0.0293,0.273,1152.9753,0.165071,-365.096042,-365.086954,-365.08601,-365.129966,33.068,-1797.1650682031,-1808.3485336011,-1819.018069128,-1671.3313159421 -gdb_13790,CCC1CN1C(C)=O,3.15763,1.60964,1.18312,3.1893,73.29,-0.241,0.0134,0.2544,1070.7403,0.163773,-365.074879,-365.065753,-365.064809,-365.108889,32.438,-1783.885095236,-1795.044715292,-1805.714250819,-1658.105308749 -gdb_13791,CCC1CN1C(N)=O,3.18841,1.67466,1.21761,3.2353,69.28,-0.2431,0.0425,0.2856,1022.2296,0.153877,-381.140463,-381.131876,-381.130932,-381.173544,31.673,-1676.4354741481,-1687.044141302,-1697.120680824,-1556.450105767 -gdb_13792,CCC1NC1C(C)=O,4.01291,1.2037,1.09413,3.745,73.56,-0.2387,-0.016,0.2226,1180.4813,0.163748,-365.061584,-365.052402,-365.051458,-365.095965,32.632,-1775.542363081,-1786.666842633,-1797.33637816,-1649.995382433 -gdb_13793,CCC1NC1C(N)=O,4.12181,1.22531,1.10063,4.5759,69.87,-0.241,0.0226,0.2636,1140.4135,0.153357,-381.132398,-381.123262,-381.122318,-381.166755,32.386,-1671.3746140631,-1681.6387787761,-1691.715318298,-1552.1899471661 -gdb_13794,CCC1OC1C(C)=O,3.59153,1.22684,1.19207,1.9369,68.84,-0.247,-0.0245,0.2225,1120.2217,0.150736,-384.943875,-384.934699,-384.933754,-384.978491,32.027,-1713.949844695,-1724.189536557,-1734.26544857,-1595.287892795 -gdb_13795,CCC1OC1C(N)=O,3.80727,1.25824,1.20329,2.5919,64.98,-0.2478,0.0156,0.2634,1080.5228,0.141152,-401.01995,-401.011279,-401.010335,-401.053486,31.238,-1613.0834205261,-1622.75082418,-1632.234367697,-1500.1211328731 -gdb_13796,CCN1CC1C(C)=O,4.07422,1.24168,1.13142,1.6316,74.38,-0.2264,-0.0236,0.2028,1150.0325,0.163367,-365.055954,-365.046851,-365.045907,-365.090018,32.538,-1772.009487411,-1783.183540174,-1793.853075701,-1646.26358641 -gdb_13797,CCN1CC1C(N)=O,4.06305,1.27079,1.16027,2.7006,70.4,-0.2236,0.0154,0.239,1103.0123,0.153126,-381.12761,-381.118638,-381.117693,-381.161443,32.208,-1668.370100971,-1678.73717716,-1688.813089173,-1548.8566193581 -gdb_13798,C[NH2+]C1CC1C([O-])=O,3.14451,1.62363,1.29112,6.2858,65.34,-0.2475,0.0255,0.2729,983.8007,0.142913,-401.017157,-401.009238,-401.008293,-401.049647,29.165,-1611.3307878891,-1621.4700783111,-1630.952994319,-1497.7121258221 -gdb_13799,COC1CC1C(C)=O,3.57766,1.36108,1.25459,2.8099,69.81,-0.2397,-0.0071,0.2326,1072.2205,0.150964,-384.935122,-384.926015,-384.925071,-384.969537,31.835,-1708.457258418,-1718.7402484011,-1728.816787923,-1589.669177209 -gdb_13800,COC1CC1C(N)=O,2.80905,1.79879,1.34961,2.6733,65.08,-0.24,0.0262,0.2662,961.0081,0.141032,-401.003497,-400.994714,-400.99377,-401.037245,31.433,-1602.7590149491,-1612.356137595,-1621.839681112,-1489.9297592041 -gdb_13801,NC(=O)C1CC1CO,4.03456,1.226,1.10604,3.1521,65.84,-0.2441,0.0267,0.2708,1100.4676,0.141296,-401.015625,-401.006422,-401.005478,-401.050371,31.994,-1610.369444101,-1619.703012967,-1629.186556484,-1498.166442338 -gdb_13802,NC(=O)C1NC1CO,4.27652,1.23297,1.10404,5.0934,62.25,-0.2466,0.015,0.2616,1080.4218,0.130348,-417.053808,-417.045004,-417.04406,-417.088001,30.884,-1485.725448904,-1494.420213608,-1503.31076112,-1379.552808631 -gdb_13803,NC(=O)C1OC1CO,3.88234,1.25189,1.20513,2.3543,57.68,-0.2548,0.0091,0.2639,1029.3301,0.117894,-436.939111,-436.930747,-436.929802,-436.972449,29.833,-1426.0229876261,-1434.105303546,-1442.402227544,-1326.051391291 -gdb_13804,NC(=O)N1CC1CO,3.17394,1.84477,1.28351,4.8609,62.07,-0.2481,0.027,0.2751,934.3344,0.131365,-417.068563,-417.060695,-417.059751,-417.100714,29.41,-1494.984344199,-1504.266457327,-1513.157004839,-1387.530330548 -gdb_13805,[NH3+]CC1CC1C([O-])=O,4.05851,1.3698,1.154,11.542,69.72,-0.1901,-0.0018,0.1883,1038.7932,0.140204,-400.93789,-400.929814,-400.92887,-400.970612,29.71,-1561.590031986,-1571.6308034951,-1581.1143470121,-1448.1169520071 -gdb_13806,[NH3+]CC1NC1C([O-])=O,3.39683,1.65593,1.30764,6.8094,61.71,-0.2391,0.0218,0.261,942.7793,0.13231,-417.063064,-417.055503,-417.054559,-417.095162,28.039,-1491.533672208,-1501.0084305991,-1509.898978111,-1384.0464005801 -gdb_13807,[NH3+]CC1OC1C([O-])=O,3.44135,1.68189,1.3381,6.4911,57.92,-0.2519,0.0065,0.2584,916.6682,0.119275,-436.943078,-436.935548,-436.934604,-436.975218,27.403,-1428.5123158291,-1437.117974255,-1445.415525762,-1327.788963712 -gdb_13808,CC(C)C1CC1CO,3.61609,1.1194,0.96416,1.3413,78.92,-0.2576,0.0784,0.336,1296.6564,0.198626,-350.192352,-350.182496,-350.181552,-350.227081,36.006,-2005.8620114231,-2019.2298356501,-2031.678359192,-1860.7850681681 -gdb_13809,CC(C)C1NC1CO,3.68509,1.13068,0.99949,2.1737,75.01,-0.2466,0.0723,0.3189,1259.1067,0.188005,-366.23928,-366.229763,-366.228819,-366.273878,34.722,-1886.705582431,-1899.396951956,-1911.252479493,-1747.9238094641 -gdb_13810,CC(C)C1OC1CO,3.79584,1.12296,1.00436,2.07,71.42,-0.2614,0.075,0.3364,1245.3896,0.174905,-386.121737,-386.11218,-386.111236,-386.156661,34.184,-1825.2172305391,-1836.9949469601,-1848.257478492,-1693.377589639 -gdb_13811,CC(C)N1CC1CO,2.89305,1.45215,1.30294,1.5182,75.55,-0.2189,0.0687,0.2876,1087.5176,0.18713,-366.22978,-366.22031,-366.219366,-366.263703,34.931,-1880.744246931,-1893.465109379,-1905.320636916,-1741.538905389 -gdb_13812,CC(O)C1CC1CO,2.81481,1.62716,1.14029,3.1931,71.28,-0.2451,0.0619,0.307,1088.5731,0.176658,-386.126363,-386.117502,-386.116558,-386.159383,33.629,-1828.1200871731,-1840.334549858,-1851.59708139,-1695.085669137 -gdb_13813,CC(O)C1NC1CO,3.83352,1.14487,1.00035,3.2717,67.99,-0.2482,0.0675,0.3157,1211.3104,0.164468,-402.162946,-402.153635,-402.152691,-402.197499,33.587,-1702.472077576,-1713.514980958,-1724.184516485,-1576.777004804 -gdb_13814,CC(O)C1OC1CO,3.94608,1.11651,1.00386,2.2582,64.44,-0.2623,0.0638,0.3261,1204.1839,0.151281,-422.044768,-422.035432,-422.034488,-422.079642,33.052,-1640.585257469,-1650.723920382,-1660.800459904,-1521.829179219 -gdb_13815,CCC1CC1C(C)C,3.53909,1.11302,0.96154,0.0868,85.99,-0.2628,0.0876,0.3504,1358.9361,0.222088,-314.273002,-314.262945,-314.262001,-314.307817,37.279,-2192.8038451221,-2207.8232730371,-2221.457788589,-2034.665929541 -gdb_13816,CCC1CC1C(C)O,3.96756,1.13627,1.02683,1.4136,78.86,-0.2574,0.0764,0.3338,1268.5457,0.198991,-350.197849,-350.1882,-350.187255,-350.232347,35.803,-2009.3114283961,-2022.8091469861,-2035.257043019,-1864.0895305621 -gdb_13817,CCC1NC1C(C)O,4.23829,1.16782,1.05991,2.7236,75.46,-0.2477,0.0673,0.315,1221.5718,0.188187,-366.246244,-366.237004,-366.23606,-366.280194,34.343,-1891.075555107,-1903.9407446251,-1915.796272162,-1751.887156308 -gdb_13818,CCC1OC1C(C)C,3.7233,1.11617,0.99829,1.7018,78.94,-0.2558,0.0878,0.3436,1308.9192,0.198037,-350.201297,-350.191409,-350.190464,-350.236365,35.691,-2011.475079428,-2024.8228233671,-2037.2707194,-1866.610861724 -gdb_13819,CCC1OC1C(C)O,3.47856,1.26635,1.15215,1.791,71.38,-0.2603,0.0806,0.3409,1160.3145,0.175343,-386.127469,-386.118245,-386.117301,-386.161502,33.802,-1828.8141121271,-1840.800789045,-1852.063320577,-1696.415360708 -gdb_13820,CCN1CC1C(C)O,4.07649,1.17652,1.07391,1.602,75.92,-0.2171,0.0717,0.2888,1215.0337,0.187196,-366.231761,-366.2223,-366.221356,-366.26588,34.876,-1881.98734226,-1894.7138522891,-1906.569379826,-1742.904992482 -gdb_13821,COC1CC1C(C)C,2.91263,1.42882,1.10354,1.027,79.18,-0.2355,0.0792,0.3147,1184.305,0.1981,-350.185769,-350.175999,-350.175055,-350.220221,35.643,-2001.731119676,-2015.152909677,-2027.601433219,-1856.480356428 -gdb_13822,COC1CC1C(C)O,3.54112,1.24333,1.07229,1.9378,72.22,-0.2459,0.0786,0.3246,1185.4473,0.174627,-386.112185,-386.102627,-386.101683,-386.146727,34.41,-1819.2232645711,-1831.0003534831,-1842.262885015,-1687.143915233 -gdb_13823,CC(=O)C1=CCCC1,4.2561,1.43826,1.10932,3.0101,75.74,-0.2382,-0.0437,0.1945,1077.5634,0.153739,-347.847185,-347.839074,-347.83813,-347.880168,29.513,-1789.9518522481,-1800.860468704,-1810.937008226,-1670.521201823 -gdb_13824,CC(=O)C1=CCOC1,4.49485,1.45126,1.12,1.2322,68.9,-0.244,-0.0559,0.188,1028.5757,0.12943,-383.762243,-383.754268,-383.753324,-383.795311,27.939,-1600.3167499211,-1609.532974604,-1618.423522116,-1494.054375861 -gdb_13825,CC(=O)C1=CNCC1,4.40386,1.45872,1.12318,4.3721,74.93,-0.1996,-0.0225,0.1771,1044.1559,0.142902,-363.898487,-363.890498,-363.889554,-363.931095,29.007,-1673.540147622,-1683.636139923,-1693.11968344,-1560.2515552891 -gdb_13826,CC(=O)C1=NCCN1,4.4897,1.55584,1.1863,1.761,67.54,-0.2257,-0.0555,0.1702,994.9407,0.131167,-379.958248,-379.950345,-379.949401,-379.991105,27.993,-1562.4365416271,-1571.697319449,-1580.587866961,-1455.681573002 -gdb_13827,CC(=O)C1=NCCO1,4.55143,1.57337,1.19521,2.9018,63.7,-0.2578,-0.0603,0.1975,976.8798,0.118507,-399.832273,-399.824396,-399.823452,-399.865597,26.907,-1495.657033847,-1504.045574159,-1512.343125666,-1395.932676058 -gdb_13828,C1CC=C(C1)C(=O)N,4.44177,1.45078,1.12224,3.5931,71.86,-0.2405,-0.0211,0.2194,1042.9953,0.143551,-363.918415,-363.910488,-363.909543,-363.95098,29.183,-1686.045146974,-1696.180044833,-1705.662960841,-1572.729571754 -gdb_13829,C1C=C(CO1)C(=O)N,4.71222,1.46155,1.13202,2.1627,65.01,-0.2425,-0.0335,0.209,995.0555,0.119126,-399.833185,-399.825363,-399.824418,-399.865979,27.651,-1496.229322055,-1504.652375362,-1512.94929936,-1396.172384496 -gdb_13830,C1CNC=C1C(=O)N,4.60448,1.46729,1.13503,4.0785,70.47,-0.1977,-0.0045,0.1933,1011.1558,0.132784,-379.967039,-379.959375,-379.958431,-379.99911,28.501,-1567.952973246,-1577.363725719,-1586.254273231,-1460.704782547 -gdb_13831,NC(=O)C1=NCCN1,4.66463,1.58436,1.20569,1.7017,63.41,-0.2228,-0.0271,0.1957,956.0499,0.121334,-396.033152,-396.025665,-396.024721,-396.065095,27.382,-1460.835304419,-1469.467945732,-1477.765497239,-1359.884166535 -gdb_13832,C1COC(=N1)C(=O)N,4.74374,1.59796,1.21347,3.3574,59.62,-0.2554,-0.0345,0.2209,939.5537,0.108503,-415.905956,-415.89839,-415.897446,-415.938663,26.403,-1393.28960815,-1400.984123508,-1408.68867901,-1299.555451275 -gdb_13833,[O-]C(=O)C1=CC[NH2+]C1,4.57533,1.47701,1.14623,14.9096,65.88,-0.1717,-0.0249,0.1468,987.465,0.120888,-399.769262,-399.761879,-399.760935,-399.801808,26.268,-1456.1170642481,-1464.815594006,-1473.113145513,-1355.904504457 -gdb_13834,CC(=O)C1CC=CC1,4.17456,1.46604,1.23766,2.5354,72.91,-0.238,-0.0083,0.2297,1017.8303,0.153514,-347.840553,-347.832414,-347.83147,-347.874169,29.402,-1785.79021256,-1796.681258764,-1806.757798286,-1666.756775332 -gdb_13835,CC(=O)C1CN=CO1,4.29911,1.60694,1.39575,3.212,61.49,-0.2464,-0.0241,0.2223,904.1636,0.118503,-399.827702,-399.820024,-399.81908,-399.86072,26.612,-1492.788690208,-1501.302104811,-1509.599656318,-1392.872314665 -gdb_13836,CC(=O)N1CC=CC1,4.36004,1.62278,1.20918,3.7598,70.47,-0.2298,0.0102,0.2401,979.2246,0.142591,-363.906566,-363.898731,-363.897787,-363.939073,28.366,-1678.609792833,-1688.80242152,-1698.285965037,-1565.257822091 -gdb_13837,NC(=O)C1CC=CC1,4.45518,1.39589,1.30331,3.3735,69.54,-0.2357,0.0267,0.2625,984.5313,0.14333,-363.912469,-363.904431,-363.903486,-363.946277,29.053,-1682.31397846,-1692.37922282,-1701.862138828,-1569.778396927 -gdb_13838,NC(=O)C1CN=CO1,4.1556,1.74364,1.37852,3.2118,57.35,-0.248,0.0115,0.2595,861.8555,0.108679,-415.904932,-415.897665,-415.896721,-415.937285,26.041,-1392.647038934,-1400.529179483,-1408.233734985,-1298.690743873 -gdb_13839,C1C=CCN1C(=O)N,4.52961,1.64026,1.22867,3.7411,66.67,-0.2276,0.0122,0.2398,945.0151,0.132388,-379.968868,-379.961403,-379.960458,-380.000877,27.713,-1569.100687207,-1578.636313971,-1587.526233974,-1461.81359095 -gdb_13840,[O-]C(=O)C1C[NH+]=CN1,4.02813,1.79458,1.39823,5.4169,58.15,-0.2366,0.0022,0.2388,851.0953,0.109569,-415.906785,-415.899921,-415.898977,-415.938379,24.985,-1393.8098131111,-1401.944839787,-1409.649395289,-1299.377238719 -gdb_13841,CC(=O)C1CCC=C1,3.83476,1.58826,1.34585,2.3524,73.4,-0.2276,-0.0131,0.2145,976.8319,0.153524,-347.840594,-347.832406,-347.831461,-347.87444,29.431,-1785.815940429,-1796.676238692,-1806.752150705,-1666.926830271 -gdb_13842,CC(=O)C1COC=N1,4.16841,1.64755,1.3146,1.5896,61.75,-0.2434,-0.0222,0.2213,916.7889,0.118761,-399.831966,-399.824324,-399.82338,-399.865189,26.531,-1495.4643885841,-1504.000393511,-1512.297945018,-1395.676652386 -gdb_13843,CC(=O)C1OCC=C1,4.15037,1.60544,1.39682,3.1216,66.84,-0.2251,-0.0197,0.2054,928.3355,0.129144,-383.756071,-383.748168,-383.747224,-383.789123,27.976,-1596.4437643731,-1605.705169704,-1614.595717216,-1490.171350169 -gdb_13844,CC(=O)N1CCC=C1,4.4006,1.58816,1.19282,3.1524,73.74,-0.2054,0.0027,0.208,996.8173,0.142866,-363.911004,-363.903061,-363.902116,-363.943829,28.559,-1681.394677775,-1691.51953549,-1701.002451498,-1568.242254895 -gdb_13845,NC(=O)C1CCC=C1,4.33054,1.4582,1.26994,3.3345,70.13,-0.2329,0.0148,0.2477,988.1781,0.143225,-363.912468,-363.904394,-363.90345,-363.945796,29.141,-1682.313350951,-1692.356004987,-1701.839548504,-1569.476565098 -gdb_13846,NC(=O)C1COC=N1,4.20772,1.7158,1.33431,2.0915,57.99,-0.2427,0.0083,0.251,875.2502,0.109159,-415.906819,-415.899686,-415.898742,-415.938911,25.707,-1393.831148417,-1401.797375172,-1409.501930674,-1299.711073507 -gdb_13847,NC(=O)C1OCC=C1,4.20484,1.67278,1.34753,3.1759,62.65,-0.2279,0.0056,0.2335,899.4856,0.119476,-399.835085,-399.827624,-399.82668,-399.867345,27.273,-1497.421589155,-1506.071173211,-1514.368724718,-1397.02956179 -gdb_13848,C1CN(C=C1)C(=O)N,4.59436,1.59493,1.20838,3.1634,69.43,-0.2024,0.012,0.2145,964.499,0.132584,-379.972048,-379.964451,-379.963507,-380.004355,27.945,-1571.096165827,-1580.548961403,-1589.439508915,-1463.996067252 -gdb_13849,C1CN(C=N1)C(=O)N,4.70495,1.60161,1.22035,1.9387,64.28,-0.2353,-0.0045,0.2308,939.5201,0.1214,-396.033202,-396.025776,-396.024831,-396.065426,26.707,-1460.866679869,-1469.537599231,-1477.834523229,-1360.091872014 -gdb_13850,[O-]C(=O)C1CNC=[NH+]1,4.02779,1.79482,1.39849,5.4163,58.15,-0.2366,0.0022,0.2388,851.0079,0.10957,-415.906784,-415.89992,-415.898976,-415.938378,24.986,-1393.8091856021,-1401.944212278,-1409.64876778,-1299.37661121 -gdb_13851,[O-]C(=O)C1[NH2+]CC=C1,4.26168,1.62674,1.33711,5.3327,62.26,-0.2365,-0.0026,0.2339,904.207,0.120892,-399.836649,-399.829745,-399.828801,-399.868313,25.569,-1498.4030132311,-1507.4021198,-1515.699671307,-1397.636990502 -gdb_13852,CC(=O)C1CCCC1,3.8633,1.43237,1.19684,2.6245,74.88,-0.2392,-0.0057,0.2335,1075.3486,0.177536,-349.048021,-349.039474,-349.03853,-349.082681,30.904,-1915.635629858,-1928.047757878,-1939.31028941,-1783.886350254 -gdb_13853,CC(=O)C1CCCO1,3.92361,1.54256,1.33269,3.1321,67.76,-0.2308,-0.01,0.2208,985.1733,0.1536,-384.966453,-384.958201,-384.957256,-385.000113,29.342,-1728.1177428971,-1738.937253075,-1749.013165088,-1608.855892393 -gdb_13854,CC(=O)C1CCOC1,4.10016,1.42601,1.20779,1.9492,67.72,-0.2469,-0.0157,0.2312,1031.2574,0.153797,-384.965944,-384.95763,-384.956685,-385.000404,29.208,-1727.798340816,-1738.578945436,-1748.654857449,-1609.038497512 -gdb_13855,CC(=O)C1COCO1,3.96984,1.61489,1.26616,1.5721,60.22,-0.2431,-0.0228,0.2204,947.8676,0.129501,-420.889891,-420.881833,-420.880889,-420.924096,27.72,-1543.74116599,-1552.904679917,-1561.795227429,-1437.936245991 -gdb_13856,CC(=O)C1OCCO1,4.20429,1.45678,1.41826,3.7866,60.97,-0.2419,-0.0241,0.2178,940.0677,0.129402,-420.889548,-420.881423,-420.880478,-420.923426,27.878,-1543.5259304031,-1552.647401227,-1561.53732123,-1437.515814961 -gdb_13857,CC(=O)N1CCCC1,4.06744,1.53417,1.16777,3.9419,72.6,-0.229,0.0386,0.2676,1045.7971,0.166851,-365.115153,-365.106928,-365.105984,-365.148155,29.869,-1809.157392702,-1820.882398367,-1831.551933894,-1682.745077143 -gdb_13858,C1COC(O1)C(=N)N,3.71979,1.81597,1.42602,3.1613,60.96,-0.2351,0.0306,0.2657,883.6949,0.132477,-417.061634,-417.054093,-417.053149,-417.094236,27.614,-1490.636334338,-1500.123642909,-1509.014190421,-1383.465327246 -gdb_13859,C1CCC(C1)C(=O)N,4.22781,1.30655,1.22663,3.3708,71.54,-0.2416,0.0354,0.277,1064.461,0.167112,-365.120206,-365.111522,-365.110577,-365.155583,30.709,-1812.328195679,-1823.765174713,-1834.434082731,-1687.406213995 -gdb_13860,NC(=O)C1CCCO1,3.69084,1.69155,1.38239,3.0139,63.64,-0.2309,0.0341,0.2649,923.478,0.143833,-401.045086,-401.037315,-401.036371,-401.077861,28.631,-1628.8564867501,-1639.088648504,-1648.572192021,-1515.416664748 -gdb_13861,NC(=O)C1CCOC1,4.40447,1.35369,1.2511,3.3477,64.39,-0.2457,0.0258,0.2716,1004.0633,0.143632,-401.038459,-401.030239,-401.029295,-401.072767,28.872,-1624.697984607,-1634.64839482,-1644.131938337,-1512.220133902 -gdb_13862,NC(=O)C1COCO1,4.13691,1.64009,1.30262,2.7161,56.61,-0.2434,0.0257,0.269,906.7968,0.119918,-436.965428,-436.957811,-436.956867,-436.998503,26.98,-1442.537141979,-1451.088207122,-1459.385758629,-1342.400510777 -gdb_13863,C1COC(O1)C(=O)N,4.10139,1.64572,1.43036,4.5044,57.22,-0.2363,0.0184,0.2546,883.6231,0.119724,-436.961771,-436.954213,-436.953269,-436.994799,27.017,-1440.242341566,-1448.83042974,-1457.127981247,-1340.076217441 -gdb_13864,C1CCN(C1)C(=O)N,4.19541,1.55565,1.18868,3.9087,68.77,-0.227,0.0634,0.2904,1009.1781,0.156655,-381.177358,-381.169496,-381.168551,-381.20989,29.219,-1699.587418703,-1710.651029882,-1720.726941895,-1579.257547881 -gdb_13865,[O-]C(=O)C1CCC[NH2+]1,3.80154,1.63804,1.29301,5.3528,63.31,-0.2455,0.0201,0.2656,948.6757,0.145066,-401.044881,-401.037583,-401.036639,-401.077579,26.983,-1628.727847405,-1639.256820916,-1648.740364433,-1515.23970721 -gdb_13866,[O-]C(=O)C1CC[NH2+]C1,3.81574,1.62929,1.51687,5.9092,63.63,-0.248,0.029,0.277,892.1983,0.145445,-401.042072,-401.034952,-401.034008,-401.073903,26.605,-1626.9651746241,-1637.605844737,-1647.089388254,-1512.932984126 -gdb_13867,CC(C)C1=CCCC1,3.81595,1.25501,1.21834,0.1827,84.5,-0.2239,0.0359,0.2597,1159.2211,0.200811,-313.098227,-313.089337,-313.088393,-313.131826,33.301,-2083.473579561,-2097.4482049911,-2109.896728533,-1937.943574808 -gdb_13868,CC(C)C1=CCOC1,3.99941,1.26501,1.23344,1.8727,77.57,-0.2241,0.025,0.2491,1110.5297,0.176626,-349.014872,-349.006138,-349.005194,-349.048561,31.696,-1894.8343340171,-1907.1291178541,-1918.391649386,-1762.4757431741 -gdb_13869,CC(C)C1=NCCO1,4.02615,1.49691,1.20688,1.237,72.61,-0.2396,0.0312,0.2708,1058.4422,0.165842,-365.094397,-365.085822,-365.084878,-365.128125,30.556,-1796.132815898,-1807.6381934131,-1818.30772894,-1670.1760718731 -gdb_13870,CC(O)C1=CCCC1,3.96942,1.28319,1.22162,1.3313,77.49,-0.2275,0.0292,0.2567,1108.1541,0.177189,-349.02239,-349.01376,-349.012816,-349.055677,32.093,-1899.551946679,-1911.911991452,-1923.174522984,-1766.941097218 -gdb_13871,CC(O)C1=CCOC1,4.16218,1.38993,1.11893,2.2786,70.08,-0.2306,0.0102,0.2407,1074.185,0.153159,-384.939961,-384.931561,-384.930617,-384.973259,30.41,-1711.493774469,-1722.220413315,-1732.296952837,-1592.004765707 -gdb_13872,CC(O)C1=NCCO1,4.18412,1.52681,1.21587,3.0884,65.54,-0.2545,0.0193,0.2738,1005.4352,0.142455,-401.020457,-401.012234,-401.01129,-401.053687,29.154,-1613.4015675891,-1623.350095275,-1632.833638792,-1500.247262182 -gdb_13873,CC(C)C1CC=CC1,3.85039,1.41642,1.09271,0.1289,82.72,-0.2336,0.0312,0.2649,1146.3793,0.200899,-313.0929,-313.084337,-313.083392,-313.125681,32.996,-2080.130839118,-2094.3106599911,-2106.758556024,-1934.087532003 -gdb_13874,CC(C)C1CN=CO1,3.96185,1.53564,1.18807,1.86,71.23,-0.245,0.0262,0.2712,1039.0115,0.16593,-365.088405,-365.080141,-365.079197,-365.121381,30.297,-1792.3727819701,-1804.0733147841,-1814.742850311,-1665.9441511771 -gdb_13875,CC(O)C1CC=CC1,3.96799,1.42634,1.10634,1.3769,75.6,-0.2356,0.0298,0.2653,1096.2295,0.177253,-349.019552,-349.011155,-349.010211,-349.052378,31.868,-1897.771076137,-1910.277330507,-1921.539862039,-1764.870945027 -gdb_13876,CC(O)C1CN=CO1,4.09248,1.55245,1.4444,2.1131,63.85,-0.2515,0.0204,0.2719,926.6539,0.142753,-401.01509,-401.007261,-401.006317,-401.047496,28.765,-1610.033726786,-1620.229493018,-1629.713036535,-1496.362353963 -gdb_13877,CC(C)C1CCC=C1,3.84883,1.40467,1.08978,0.1214,83.76,-0.2335,0.0292,0.2626,1157.1645,0.200924,-313.092702,-313.084084,-313.08314,-313.125657,33.044,-2080.006592336,-2094.1519002141,-2106.600423756,-1934.072471787 -gdb_13878,CC(C)C1COC=N1,3.99251,1.50049,1.16257,1.4206,71.72,-0.2462,0.0231,0.2693,1052.6736,0.165986,-365.086013,-365.077751,-365.076807,-365.118939,30.283,-1790.871780442,-1802.573568274,-1813.243103801,-1664.4117741991 -gdb_13879,CC(C)C1OCC=C1,3.85574,1.53039,1.17797,1.4224,77.09,-0.2289,0.017,0.246,1069.7004,0.176577,-349.015487,-349.007007,-349.006063,-349.048565,31.593,-1895.220252052,-1907.674423175,-1918.936954707,-1762.47825321 -gdb_13880,CC(O)C1CCC=C1,3.88415,1.41853,1.30836,1.5297,76.44,-0.243,0.0162,0.2592,1041.7139,0.177476,-349.020635,-349.012235,-349.011291,-349.053594,31.763,-1898.4506683841,-1910.955040227,-1922.217571759,-1765.633995971 -gdb_13881,CC(O)C1COC=N1,4.11175,1.5225,1.43199,1.107,64.29,-0.2524,0.014,0.2665,933.3542,0.143011,-401.015096,-401.007291,-401.006347,-401.047504,28.637,-1610.0374918401,-1620.248318288,-1629.731861805,-1496.367374035 -gdb_13882,CC(O)C1OCC=C1,3.99628,1.53577,1.18801,0.8953,69.75,-0.2285,0.0171,0.2457,1022.281,0.152926,-384.941632,-384.933366,-384.932421,-384.974466,30.465,-1712.5423420081,-1723.35306706,-1733.428979073,-1592.76216907 -gdb_13883,CC(C)C1CCCC1,3.64384,1.33426,1.04708,0.062,84.76,-0.3003,0.0807,0.381,1225.3602,0.224646,-314.299816,-314.290658,-314.289714,-314.334047,34.643,-2209.6298714481,-2225.2134299541,-2238.847945506,-2051.125490611 -gdb_13884,CC(C)C1CCCO1,3.69832,1.37542,1.29609,1.4708,77.86,-0.2375,0.0811,0.3186,1095.0834,0.200641,-350.224024,-350.215052,-350.214107,-350.25822,33.081,-2025.736476471,-2039.6590186541,-2052.106914687,-1880.3250709191 -gdb_13885,CC(C)C1CCOC1,3.81351,1.35288,1.06277,1.7146,77.7,-0.2381,0.0798,0.318,1170.454,0.200797,-350.21936,-350.210415,-350.209471,-350.253265,32.979,-2022.809774495,-2036.7492594211,-2049.197782963,-1877.2157638241 -gdb_13886,CC(C)C1COCO1,3.87068,1.38454,1.33716,1.2869,70.32,-0.25,0.0796,0.3296,1038.9133,0.177048,-386.14551,-386.136862,-386.135917,-386.179272,31.266,-1840.1350019961,-1852.4831240981,-1863.745028121,-1707.5661956381 -gdb_13887,CC(C)C1OCCO1,3.91371,1.50468,1.15672,1.0835,71.52,-0.2507,0.0907,0.3415,1082.4779,0.17671,-386.151852,-386.143089,-386.142144,-386.185919,31.466,-1844.1146640741,-1856.390622641,-1867.652526664,-1711.7372479611 -gdb_13888,CC(O)C1CCCC1,3.67025,1.37387,1.08621,1.4481,77.58,-0.2586,0.0741,0.3327,1155.8204,0.201179,-350.226462,-350.217633,-350.216689,-350.260529,33.399,-2027.2663434131,-2041.278619383,-2053.727142925,-1881.7739892 -gdb_13889,CC(O)C1CCCO1,3.8994,1.41002,1.33509,1.8974,70.74,-0.2494,0.0781,0.3275,1035.4721,0.177753,-386.154154,-386.145733,-386.144789,-386.187354,31.374,-1845.5591897921,-1858.049756437,-1869.312287969,-1712.637723376 -gdb_13890,CC(O)C1CCOC1,3.73697,1.44276,1.29004,2.8043,70.27,-0.2381,0.0625,0.3006,1034.8979,0.177752,-386.144756,-386.136214,-386.13527,-386.1783,31.568,-1839.66186021,-1852.076498266,-1863.339029798,-1706.95625689 -gdb_13891,CC(O)C1COCO1,4.10095,1.42427,1.36492,0.8072,63.37,-0.2552,0.0775,0.3327,982.771,0.153957,-422.075045,-422.066871,-422.065927,-422.108049,29.692,-1659.5843474621,-1670.452175833,-1680.528715355,-1539.654827382 -gdb_13892,CC(O)C1OCCO1,3.88076,1.53085,1.35332,2.6236,63.51,-0.2501,0.078,0.3281,971.4122,0.15359,-422.076656,-422.068275,-422.067331,-422.110224,30.003,-1660.5952644611,-1671.3331984691,-1681.4097379911,-1541.0196594571 -gdb_13893,CC(C)C1C(C)C1C,2.54273,1.58709,1.18639,0.1405,85.27,-0.2569,0.0766,0.3335,1169.9625,0.221631,-314.271967,-314.261684,-314.260739,-314.306613,38.011,-2192.154373307,-2207.0319841881,-2220.665872231,-2033.9104087051 -gdb_13894,CC(C)C1C(C)C1O,2.65393,1.62571,1.22958,1.425,78.25,-0.2445,0.0678,0.3122,1106.9106,0.198347,-350.196633,-350.186767,-350.185822,-350.230804,36.538,-2008.5483774521,-2021.909926589,-2034.357822622,-1863.121284175 -gdb_13895,CC(C)C1C(C)N1C,2.67194,1.62014,1.21963,1.3329,82.01,-0.2103,0.0748,0.2851,1128.578,0.20977,-330.304309,-330.294194,-330.29325,-330.338701,37.155,-2063.845098041,-2077.9389501811,-2090.980469728,-1911.8191201201 -gdb_13896,CC(C)C1C(O)C1O,2.81023,1.62584,1.26266,2.2642,70.66,-0.2341,0.0457,0.2798,1050.4324,0.174969,-386.120858,-386.111448,-386.110504,-386.154699,34.951,-1824.6656501281,-1836.5356103721,-1847.798141904,-1692.1464169811 -gdb_13897,CC(O)C1C(C)C1C,2.59333,1.60629,1.20691,1.4519,78.27,-0.2519,0.0739,0.3258,1119.3417,0.198084,-350.197442,-350.187308,-350.186364,-350.23221,36.878,-2009.0560322331,-2022.249408958,-2034.6979325,-1864.003561829 -gdb_13898,CC(O)C1C(C)C1O,2.78545,1.64077,1.27998,2.604,71.09,-0.246,0.0615,0.3075,1045.3975,0.175959,-386.125307,-386.11622,-386.115276,-386.158563,34.353,-1827.4574376691,-1839.53008332,-1850.792614852,-1694.571111757 -gdb_13899,CC(O)C1C(C)N1C,2.73028,1.63734,1.24042,1.4865,75.13,-0.2153,0.073,0.2883,1079.0571,0.186108,-366.229833,-366.219841,-366.218897,-366.264384,36.05,-1880.777504908,-1893.170807658,-1905.026335195,-1741.966239018 -gdb_13900,CC(O)C1C(O)C1O,2.87764,1.62836,1.27272,2.222,63.99,-0.233,0.0498,0.2829,1006.576,0.151588,-422.042879,-422.033797,-422.032853,-422.076453,33.607,-1639.3998929681,-1649.6979431671,-1659.774482689,-1519.8280530181 -gdb_13901,CC(=O)C1C(O)C1O,3.12635,1.66831,1.55618,3.4859,62.79,-0.2397,-0.034,0.2057,905.6775,0.128204,-420.87741,-420.869137,-420.868192,-420.910118,30.519,-1535.9092261611,-1544.937825653,-1553.827745656,-1429.1649251891 -gdb_13902,CC1C(C)C1C(C)=O,2.87648,1.53467,1.42663,2.4926,76.75,-0.2366,-0.0091,0.2276,1039.7871,0.175112,-349.024894,-349.015548,-349.014604,-349.058674,34.046,-1901.1232292151,-1913.0339775441,-1924.296509076,-1768.8217416911 -gdb_13903,CC1C(C)C1C(N)=O,2.8976,1.56838,1.46116,3.212,73.03,-0.2414,0.0292,0.2706,998.7801,0.164704,-365.095597,-365.086322,-365.085378,-365.129241,33.785,-1796.8858266981,-1807.9519479131,-1818.62148344,-1670.8763719171 -gdb_13904,CC1C(C)N1C(C)=O,2.68517,1.89802,1.36471,3.4743,73.04,-0.2366,0.0193,0.2559,987.8623,0.163098,-365.077193,-365.067794,-365.06685,-365.111296,33.28,-1785.337151062,-1796.325461161,-1806.994996688,-1659.615722912 -gdb_13905,CC1C(C)N1C(N)=O,2.73755,1.96635,1.42665,3.2025,68.92,-0.2377,0.0455,0.2832,940.274,0.15316,-381.142914,-381.13403,-381.133086,-381.176109,32.525,-1677.9734987071,-1688.395795688,-1698.47233521,-1558.059666352 -gdb_13906,CC1C([NH3+])C1C([O-])=O,2.92784,1.69472,1.5165,6.4059,64.83,-0.2458,0.0264,0.2721,922.7366,0.143082,-401.023853,-401.015831,-401.014887,-401.056145,29.932,-1615.532588153,-1625.6072451481,-1635.090788665,-1501.789679304 -gdb_13907,CC1C(N1C)C(C)=O,3.25589,1.32002,1.19566,3.1503,73.98,-0.2281,-0.0108,0.2173,1121.1225,0.16247,-365.058258,-365.048725,-365.047781,-365.092908,33.546,-1773.455268147,-1784.35949204,-1795.029027567,-1648.07708742 -gdb_13908,CC1C(N1C)C(N)=O,3.38906,1.37427,1.18659,3.5572,69.84,-0.2296,0.0289,0.2585,1084.0917,0.152827,-381.132795,-381.123783,-381.122839,-381.166256,32.692,-1671.623735136,-1681.9657109651,-1692.042250487,-1551.876820175 -gdb_13909,CC1C(O)C1C(C)=O,3.01496,1.60644,1.48541,3.3146,69.66,-0.2397,-0.0237,0.2161,970.6711,0.151815,-384.953698,-384.944961,-384.944016,-384.986879,31.992,-1720.113865602,-1730.629033915,-1740.704945928,-1600.551438287 -gdb_13910,CC1C(O)C1C(N)=O,3.03201,1.65266,1.52026,4.5513,65.78,-0.2336,0.0152,0.2488,928.9719,0.141508,-401.025329,-401.016714,-401.015769,-401.058286,31.642,-1616.4587914371,-1626.161335595,-1635.644251603,-1503.133176073 -gdb_13911,NC(=O)C1C(O)C1O,3.27635,1.69063,1.54083,4.2133,58.52,-0.2414,0.0084,0.2498,874.0146,0.11841,-436.948764,-436.940891,-436.939947,-436.980985,29.535,-1432.080332003,-1440.470754842,-1448.768306349,-1331.407808115 -gdb_13912,NC1C([NH3+])C1C([O-])=O,3.05351,1.69895,1.54919,5.4323,61.41,-0.2367,0.0241,0.2608,889.9464,0.132279,-417.067858,-417.060034,-417.05909,-417.099912,29.339,-1494.541950354,-1503.851673878,-1512.74222139,-1387.02706833 -gdb_13913,[NH3+]C1C(O)C1C([O-])=O,3.14629,1.70475,1.56716,5.4403,57.74,-0.2493,0.0202,0.2694,868.1578,0.119039,-436.946682,-436.938829,-436.937885,-436.978982,28.829,-1430.7738582651,-1439.176831284,-1447.474382791,-1330.150907588 -gdb_13914,N=C1OCC11CCC1,3.75145,1.7367,1.47646,2.4983,69.25,-0.2597,0.0234,0.2831,901.4763,0.143371,-363.850733,-363.843522,-363.842578,-363.88245,27.141,-1643.574082836,-1654.158277139,-1663.641820656,-1529.726379984 -gdb_13915,N=C1OCC11CCN1,3.61354,1.89616,1.54975,1.4128,65.56,-0.2359,0.0153,0.2512,854.002,0.132283,-379.893313,-379.886255,-379.885311,-379.924787,26.393,-1521.689244712,-1531.480267639,-1540.370815151,-1414.06643114 -gdb_13916,N=C1OCC11CCO1,3.73736,1.8706,1.54723,2.8319,62.16,-0.258,0.0048,0.2628,843.4323,0.119387,-399.77148,-399.764467,-399.763523,-399.803212,25.549,-1457.50887921,-1466.439587298,-1474.737138805,-1356.785527093 -gdb_13917,N=C1OCC11COC1,3.80986,1.77021,1.48056,2.4285,61.94,-0.2589,0.0113,0.2702,858.9225,0.119549,-399.766639,-399.759651,-399.758706,-399.798324,25.336,-1454.471108141,-1463.417503954,-1471.714427952,-1353.718263101 -gdb_13918,C1CC2(C1)CCC2=O,3.32087,1.90686,1.52776,2.5983,72.14,-0.2329,-0.0193,0.2136,897.6033,0.153781,-347.805329,-347.797695,-347.796751,-347.838268,28.501,-1763.686835544,-1774.894773793,-1784.9713133149,-1644.228574723 -gdb_13919,O=C1CCC11CCO1,3.50163,1.88011,1.53775,3.2576,65.12,-0.2287,-0.0323,0.1964,866.3551,0.129851,-383.725911,-383.71852,-383.717576,-383.758264,26.896,-1577.5180929331,-1587.100782872,-1595.991330384,-1470.807049938 -gdb_13920,C1CC2(C1=O)COC2,3.54725,1.79735,1.46886,3.1724,64.87,-0.2433,-0.0338,0.2095,882.1565,0.129835,-383.721169,-383.713676,-383.712732,-383.754727,26.714,-1574.542445255,-1584.0611292761,-1592.951676788,-1468.5875506051 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-gdb_14033,OCC1OC11COC1,5.73842,1.15851,1.08478,0.4298,61.03,-0.2583,0.0617,0.32,1083.7704,0.129297,-420.819744,-420.811898,-420.810954,-420.852534,28.084,-1499.7232921671,-1509.019838002,-1517.910385514,-1393.030446933 -gdb_14034,C1CC2(C1)CC=CC2,4.35345,1.61411,1.49503,0.1074,79.05,-0.234,0.03,0.2639,938.9698,0.178985,-311.872566,-311.865395,-311.864451,-311.903926,28.682,-1942.211891026,-1955.488098939,-1966.750630471,-1808.6478553941 -gdb_14035,C1CC2(C1)CN=CO2,4.80045,1.65863,1.54685,1.918,67.71,-0.2435,0.0261,0.2696,870.7674,0.144082,-363.870926,-363.864109,-363.863165,-363.90235,25.989,-1656.2453720731,-1667.076804922,-1676.560348439,-1542.2138090841 -gdb_14036,C1CC2(CC=CC2)O1,4.56889,1.66168,1.54222,1.6596,72.16,-0.2386,0.0282,0.2668,892.2687,0.154819,-347.80009,-347.79298,-347.792036,-347.83194,27.235,-1760.3993158931,-1771.9360688581,-1782.01260838,-1640.257697771 -gdb_14037,C1C=CCC12COC2,4.61165,1.58553,1.47158,1.8879,71.72,-0.2427,0.0212,0.2639,908.3514,0.15517,-347.791647,-347.784548,-347.783604,-347.823871,26.832,-1755.101257406,-1766.64491297,-1776.721452492,-1635.19432765 -gdb_14038,C1C2(COC2)OC=N1,5.11582,1.63686,1.52924,0.2397,60.49,-0.2568,0.0148,0.2716,837.8065,0.120165,-399.786514,-399.779873,-399.778929,-399.818009,24.215,-1466.9428495161,-1476.106990952,-1484.404542459,-1366.070777766 -gdb_14039,C1CC2(C1)CCC=C2,4.42387,1.57378,1.4567,0.1406,80.51,-0.2301,0.0294,0.2595,959.5289,0.179129,-311.87388,-311.866606,-311.865662,-311.905406,28.81,-1943.036437852,-1956.248012338,-1967.51054387,-1809.5765687141 -gdb_14040,C1CC2(C1)COC=N2,4.78767,1.63562,1.5247,1.3834,68.48,-0.2428,0.0217,0.2645,878.3175,0.14422,-363.867679,-363.860816,-363.859872,-363.899315,25.963,-1654.2078503501,-1665.0104177851,-1674.493961302,-1540.3093192691 -gdb_14041,C1CC2(C1)C=CCO2,4.67327,1.64824,1.52436,1.2983,74.15,-0.225,0.0182,0.2432,901.6138,0.154826,-347.799918,-347.79291,-347.791966,-347.831108,27.409,-1760.291384345,-1771.8921432281,-1781.96868275,-1639.735610283 -gdb_14042,C1CC2(CCC=C2)O1,4.6593,1.61361,1.49333,1.7025,73.39,-0.2357,0.0151,0.2508,912.5949,0.155243,-347.801268,-347.794143,-347.793199,-347.833145,27.158,-1761.138521495,-1772.6658618251,-1782.742401347,-1641.0138461161 -gdb_14043,C1CC2(COC2)C=C1,4.68015,1.55136,1.43768,2.0297,72.86,-0.2417,0.0172,0.2589,926.242,0.155316,-347.793127,-347.785956,-347.785012,-347.825349,26.95,-1756.0299707261,-1767.528445642,-1777.604985164,-1636.121785952 -gdb_14044,C1C2(CO1)COC=N2,5.09948,1.61541,1.50787,2.0396,61.1,-0.2525,0.0105,0.263,844.4262,0.120425,-399.785028,-399.778372,-399.777428,-399.816618,24.138,-1466.0103711421,-1475.1650999431,-1483.46265145,-1365.197912747 -gdb_14045,C1C=CC2(O1)COC2,4.94682,1.63254,1.50924,2.6435,66.47,-0.2384,0.0062,0.2445,867.0882,0.131035,-383.716764,-383.709921,-383.708977,-383.748149,25.584,-1571.7782681101,-1581.7048329811,-1590.595380493,-1464.4597964031 -gdb_14046,C1CCC2(C1)CCC2,3.99239,1.55771,1.45478,0.0734,80.83,-0.28,0.0772,0.3572,995.1835,0.202838,-313.080109,-313.072311,-313.071367,-313.113266,30.329,-2072.104371499,-2086.7642367571,-2099.212760299,-1926.2970077681 -gdb_14047,C1CC2(C1)CCCO2,4.29205,1.60361,1.49009,1.4086,74.57,-0.2337,0.0813,0.315,946.8603,0.17896,-349.008299,-349.000923,-348.999979,-349.040127,28.785,-1890.7097173601,-1903.8566584191,-1915.119189951,-1757.183332268 -gdb_14048,C1CC2(C1)CCOC2,4.22415,1.57578,1.48103,1.5721,74.01,-0.2418,0.0795,0.3213,948.2687,0.179068,-348.999261,-348.991724,-348.99078,-349.0318,28.607,-1885.038291018,-1898.084203128,-1909.34673466,-1751.958064825 -gdb_14049,C1CC2(C1)COCO2,4.55335,1.61482,1.51361,1.136,67.34,-0.247,0.0844,0.3314,902.4504,0.155162,-384.930212,-384.923067,-384.922123,-384.962,27.043,-1705.376189228,-1716.8903518691,-1726.966891391,-1584.939641876 -gdb_14050,C1CCC2(C1)CCO2,4.17888,1.61593,1.51251,1.5243,73.99,-0.2357,0.0778,0.3135,942.3588,0.178888,-349.008301,-349.000703,-348.999758,-349.041033,28.787,-1890.7109723781,-1903.7186064391,-1914.980510462,-1757.7518554221 -gdb_14051,C1CC2(CCOC2)O1,4.48139,1.60864,1.51021,2.348,66.97,-0.2436,0.0752,0.3187,903.1259,0.155049,-384.925807,-384.918486,-384.917542,-384.958245,27.086,-1702.6120120831,-1714.01573314,-1724.092272662,-1582.583345581 -gdb_14052,C1CCC2(C1)COC2,4.21944,1.53281,1.43282,2.0159,73.45,-0.2412,0.0653,0.3065,963.2838,0.179191,-348.998917,-348.991346,-348.990402,-349.031693,28.451,-1884.822427922,-1897.847004726,-1909.109536258,-1751.890921362 -gdb_14053,C1CC2(COC2)OC1,4.53466,1.57967,1.47162,2.7231,67.14,-0.244,0.0677,0.3116,914.7529,0.155127,-384.925144,-384.917928,-384.916984,-384.957197,26.995,-1702.195973616,-1713.665583118,-1723.74212264,-1581.925716149 -gdb_14054,C1COCC12COC2,4.52252,1.53706,1.43944,1.7878,66.63,-0.2465,0.0615,0.308,922.1207,0.155484,-384.917015,-384.909736,-384.908792,-384.949637,26.673,-1697.094952955,-1708.52502939,-1718.601568912,-1577.181748109 -gdb_14055,C1C2(CO1)COCO2,4.83678,1.58659,1.49047,1.3935,60.01,-0.2531,0.062,0.3151,871.1309,0.131336,-420.84623,-420.83927,-420.838325,-420.878122,25.241,-1516.3434955411,-1526.19601435,-1535.085934353,-1409.087147225 -gdb_14056,CC1C(C)C11CCC1,3.01865,1.58088,1.40077,0.034,82.57,-0.2475,0.0852,0.3327,1052.2255,0.199763,-313.053557,-313.044576,-313.043632,-313.086963,33.688,-2055.442752531,-2069.3602746421,-2081.808798184,-1909.7916385411 -gdb_14057,CC1C(C)C11CCO1,3.10069,1.62949,1.42619,1.6215,75.29,-0.2169,0.0743,0.2912,1005.2446,0.175865,-348.975868,-348.967078,-348.966134,-349.009139,32.139,-1870.358972981,-1882.6186163141,-1893.881147846,-1737.7380833761 -gdb_14058,CC1C(C)C11COC1,3.11144,1.57951,1.39445,2.0284,75.09,-0.2378,0.0704,0.3082,1013.4072,0.176189,-348.971112,-348.962428,-348.961484,-349.00417,31.811,-1867.3745401771,-1879.7006994641,-1890.963230996,-1734.619991155 -gdb_14059,CC1C(O)C11CCC1,3.21065,1.58615,1.43505,1.3391,75.45,-0.2403,0.0677,0.308,998.282,0.176354,-348.97707,-348.968446,-348.967502,-349.010015,32.324,-1871.1132387991,-1883.477048626,-1894.739580158,-1738.28778126 -gdb_14060,CC1C(O)C11CCO1,3.258,1.65134,1.46922,1.53,68.17,-0.2206,0.0604,0.281,949.0067,0.15253,-384.898213,-384.889868,-384.888924,-384.930898,30.719,-1685.2965287371,-1696.057680578,-1706.1342201,-1565.422856958 -gdb_14061,CC1C(O)C11COC1,3.28253,1.59862,1.43624,3.1277,68.05,-0.2384,0.0626,0.301,957.2667,0.152825,-384.893947,-384.885675,-384.884731,-384.926518,30.395,-1682.6195753431,-1693.426535341,-1703.503074863,-1562.674367538 -gdb_14062,CC1N(C)C11COC1,3.3032,1.61427,1.44541,2.0851,71.91,-0.2268,0.0699,0.2967,972.7195,0.164186,-365.006267,-364.997741,-364.996797,-365.039113,31.063,-1740.830447728,-1752.3665731841,-1763.036108711,-1614.320240765 -gdb_14063,OC1C(O)C11CCC1,3.40877,1.591,1.47232,1.7012,68.22,-0.2254,0.0531,0.2784,945.1115,0.153259,-384.898806,-384.890731,-384.889787,-384.931246,30.562,-1685.668641574,-1696.5992208451,-1706.675760367,-1565.64123009 -gdb_14064,OC1C(O)C11CCO1,3.49497,1.6415,1.50204,1.7347,60.77,-0.2168,0.0381,0.2549,897.7634,0.129195,-420.817636,-420.809733,-420.808789,-420.849951,29.129,-1498.4005031951,-1507.661281017,-1516.551828529,-1391.409591186 -gdb_14065,OC1C(O)C11COC1,3.5244,1.58839,1.46445,3.2344,60.84,-0.2354,0.0421,0.2776,907.0374,0.129528,-420.814289,-420.80647,-420.805526,-420.846511,28.744,-1496.300230572,-1505.61371915,-1514.504266662,-1389.250960226 -gdb_14066,CC1CC11CCC1=O,3.38903,1.65662,1.36151,2.9452,74.07,-0.2336,-0.0154,0.2182,975.5018,0.152789,-347.809434,-347.801355,-347.800411,-347.842032,30.04,-1766.2627599891,-1777.1914567331,-1787.267996255,-1646.5905185991 -gdb_14067,CC1CC11CNC1=O,3.58872,1.63705,1.37033,3.6359,70.1,-0.2443,0.0358,0.2801,952.8322,0.142026,-363.874857,-363.86674,-363.865796,-363.907734,29.385,-1658.7121099521,-1668.7277811011,-1678.211324618,-1545.5923175401 -gdb_14068,CC1CC11COC1=N,3.6503,1.6316,1.37327,2.7398,70.61,-0.2538,0.0271,0.2809,953.8669,0.142272,-363.851389,-363.843703,-363.842759,-363.88332,28.744,-1643.98572874,-1654.2718562681,-1663.755399785,-1530.2723128141 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-gdb_14081,CN1CC11CCC1=O,3.52949,1.69671,1.39228,3.7958,70.89,-0.2289,-0.0265,0.2025,942.1671,0.140944,-363.83692,-363.829059,-363.828114,-363.869226,29.093,-1634.906301019,-1645.082614472,-1654.56553048,-1521.428200968 -gdb_14082,CN1CC11CNC1=O,3.71521,1.69183,1.40823,4.6036,66.98,-0.2331,0.0231,0.2563,916.3213,0.130228,-379.902975,-379.895171,-379.894227,-379.935092,28.418,-1527.7522366701,-1537.075137883,-1545.965685395,-1420.532911385 -gdb_14083,CN1CC11COC1=N,3.76815,1.69071,1.41791,3.4547,67.67,-0.2456,0.0148,0.2603,915.4962,0.130289,-379.879379,-379.871879,-379.870934,-379.911091,27.827,-1512.945534306,-1522.459198255,-1531.349118258,-1405.472067876 -gdb_14084,CN1CC11COC1=O,3.81018,1.68226,1.41954,4.9153,62.51,-0.2525,-0.0031,0.2494,898.7029,0.118414,-399.783864,-399.776532,-399.775587,-399.81549,26.741,-1465.279950666,-1474.010483383,-1482.307407381,-1364.490082595 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-gdb_14089,OC1CC11NCC1=O,3.54706,1.75618,1.43911,2.6924,63.5,-0.242,-0.0289,0.2131,878.0164,0.118251,-399.768051,-399.760734,-399.75979,-399.799711,27.483,-1455.357150849,-1464.0970962011,-1472.394647708,-1354.5886180841 -gdb_14090,OC1CC11OCC1=O,3.65582,1.74842,1.44549,1.3444,60.06,-0.2492,-0.0376,0.2116,863.2567,0.105096,-419.643973,-419.636634,-419.635689,-419.675664,27.069,-1389.7680276421,-1397.6056150521,-1405.309543045,-1295.756511789 -gdb_14091,CC1CC11CCC1C,2.94238,1.63366,1.40122,0.1157,82.46,-0.2561,0.0906,0.3468,1046.7622,0.199721,-313.05598,-313.047177,-313.046233,-313.089007,33.69,-2056.963206838,-2070.992425551,-2083.440949093,-1911.074266937 -gdb_14092,CC1CC11CCC1O,2.99036,1.66321,1.43054,1.5003,75.29,-0.2495,0.0776,0.3271,994.5815,0.176601,-348.9829,-348.974502,-348.973557,-349.015406,32.262,-1874.771616269,-1887.27724313,-1898.539147153,-1741.670682279 -gdb_14093,CC1CC11COC1C,3.18062,1.58796,1.41872,1.8124,75.12,-0.2379,0.0797,0.3175,1008.5704,0.175938,-348.978513,-348.969964,-348.96902,-349.011359,31.953,-1872.0187342861,-1884.4296072881,-1895.69213882,-1739.1311533561 -gdb_14094,CC1CC11OCC1C,3.10434,1.65883,1.464,1.6757,75.26,-0.2213,0.0825,0.3038,994.727,0.175812,-348.978215,-348.96959,-348.968646,-349.011305,32.082,-1871.831736604,-1884.194918922,-1895.457450454,-1739.09726787 -gdb_14095,CC1CC11OCC1O,3.13834,1.70979,1.49917,2.28,68.69,-0.2246,0.0625,0.2872,941.5167,0.152249,-384.900995,-384.892623,-384.891678,-384.933727,30.907,-1687.0422587751,-1697.7864678731,-1707.862379886,-1567.198079919 -gdb_14096,CC1CCC11CC1O,2.95646,1.68423,1.47045,1.182,75.25,-0.2469,0.0792,0.3261,982.3041,0.176188,-348.977461,-348.968927,-348.967982,-349.010599,32.402,-1871.3585948181,-1883.7788804551,-1895.040784478,-1738.6542465161 -gdb_14097,CC1COC11CC1O,3.02839,1.76272,1.46784,1.5334,68.09,-0.224,0.067,0.291,939.9918,0.152252,-384.898966,-384.890697,-384.889753,-384.931717,30.835,-1685.769043014,-1696.577885539,-1706.654425061,-1565.936786829 -gdb_14098,CC1NC11CCC1O,3.08359,1.66681,1.41332,1.4474,71.82,-0.2379,0.0713,0.3092,979.3863,0.16534,-365.02851,-365.020265,-365.019321,-365.06087,31.435,-1754.788130415,-1766.5005859,-1777.170121427,-1627.972954078 -gdb_14099,CC1NC11COC1C,3.29632,1.58674,1.39681,2.0237,71.73,-0.241,0.0682,0.3092,995.4525,0.164518,-365.023229,-365.014799,-365.013855,-365.056014,31.192,-1751.474255386,-1763.070621706,-1773.740157233,-1624.925770374 -gdb_14100,CC1OC11CCC1C,3.13521,1.639,1.37148,1.7304,75.23,-0.2509,0.0788,0.3297,1019.2403,0.175682,-348.988462,-348.979899,-348.978955,-349.02125,32.188,-1878.2618213271,-1890.663909203,-1901.926440735,-1745.337844875 -gdb_14101,CC1OC11CCC1O,3.18975,1.68261,1.40902,1.9511,68.45,-0.2503,0.0601,0.3104,964.095,0.152157,-384.912506,-384.904168,-384.903224,-384.945049,31.027,-1694.2655148741,-1705.031059278,-1715.1075988,-1574.302736817 -gdb_14102,CC1OC11COC1C,3.41209,1.58695,1.38156,1.9261,68.04,-0.2499,0.078,0.3279,984.0224,0.151711,-384.908305,-384.89996,-384.899016,-384.94103,30.522,-1691.629349565,-1702.390501406,-1712.467040928,-1571.780778146 -gdb_14103,CC1OCC11CC1O,3.10875,1.71144,1.45295,2.9015,68.08,-0.2383,0.0715,0.3099,942.9014,0.15239,-384.89968,-384.891453,-384.890509,-384.932261,30.68,-1686.21708444,-1697.052282343,-1707.128821865,-1566.278151725 -gdb_14104,CC1OCC11CN1C,3.13495,1.73154,1.46477,1.8546,71.97,-0.2339,0.0771,0.3109,958.2287,0.164248,-365.012105,-365.003779,-365.002835,-365.044656,30.968,-1744.4938452701,-1756.155472526,-1766.825008053,-1617.798523152 -gdb_14105,CN1CC11CCC1O,3.01349,1.83838,1.55056,2.7418,72.05,-0.2385,0.0805,0.319,925.5198,0.165235,-365.018986,-365.01098,-365.010036,-365.051045,30.845,-1748.811734699,-1760.6741648351,-1771.343700362,-1621.807678153 -gdb_14106,OC1CC11CCC1O,3.062,1.69977,1.45784,1.4162,68.24,-0.2471,0.0759,0.323,939.8072,0.153064,-384.904806,-384.896711,-384.895766,-384.937035,31,-1689.4336955741,-1700.351724665,-1710.427636678,-1569.273879691 -gdb_14107,OC1CC11OCC1O,3.22232,1.7469,1.53428,1.4181,60.9,-0.2393,0.0544,0.2937,882.3828,0.129128,-420.82395,-420.816206,-420.815262,-420.855963,29.183,-1502.3625950211,-1511.7231467741,-1520.6136942861,-1395.182175294 -gdb_14108,CC(=O)C12CC1CC2,3.70711,1.7408,1.36482,2.7936,73.14,-0.2365,-0.0109,0.2256,946.8624,0.153245,-347.803218,-347.795342,-347.794398,-347.835608,29.542,-1762.3621640451,-1773.418245116,-1783.494784638,-1642.559400783 -gdb_14109,CC(=O)C12CC1CO2,3.7448,1.85696,1.42619,2.2262,66.18,-0.2397,-0.022,0.2177,887.3543,0.128877,-383.718349,-383.710665,-383.709721,-383.750652,28.119,-1572.772869875,-1582.171699677,-1591.062247189,-1466.03045143 -gdb_14110,CC(=O)C12CC1OC2,3.87553,1.74506,1.35894,1.8846,65.84,-0.2439,-0.0206,0.2233,908.5206,0.12905,-383.715667,-383.708041,-383.707097,-383.747879,28.013,-1571.0898907371,-1580.525116061,-1589.415663573,-1464.290368973 -gdb_14111,CC(=O)C12CCC1N2,3.86798,1.74492,1.36856,2.6607,69.34,-0.2389,-0.0171,0.2218,927.4506,0.141816,-363.846124,-363.838331,-363.837387,-363.878553,28.713,-1640.681893855,-1650.90087792,-1660.384421437,-1527.280977411 -gdb_14112,CC(=O)C12CCC1O2,3.98071,1.7498,1.37282,2.1892,65.94,-0.2498,-0.0277,0.2221,911.2866,0.128682,-383.725313,-383.717564,-383.71662,-383.757679,28.249,-1577.1428425511,-1586.500884268,-1595.39143178,-1470.439957173 -gdb_14113,CC(=O)C12CN1CC2,3.78828,1.78831,1.41078,2.4103,69.15,-0.2388,-0.0223,0.2165,912.1623,0.141692,-363.839059,-363.831354,-363.83041,-363.871186,28.66,-1636.2485427701,-1646.522747627,-1656.006291144,-1522.658118608 -gdb_14114,NC(=O)C12CC1CC2,3.86315,1.75066,1.38739,3.3484,69.16,-0.2402,0.026,0.2662,914.0193,0.143184,-363.873877,-363.866266,-363.865322,-363.905763,29.066,-1658.097151132,-1668.430341835,-1677.913885352,-1544.355497301 -gdb_14115,NC(=O)C12CC1CO2,3.89449,1.88419,1.45055,2.6624,62.06,-0.2414,0.0163,0.2577,853.0435,0.118966,-399.791497,-399.784114,-399.78317,-399.823163,27.59,-1470.069726863,-1478.768256621,-1487.065808128,-1369.304959152 -gdb_14116,NC(=O)C12CC1OC2,4.05272,1.75216,1.37937,3.0254,61.79,-0.2456,0.016,0.2616,876.6083,0.118845,-399.78564,-399.778199,-399.777255,-399.817503,27.644,-1466.39440665,-1475.056540886,-1483.354092393,-1365.753258212 -gdb_14117,NC(=O)C12CCC1N2,4.01043,1.7711,1.38922,2.9241,65.31,-0.2396,0.0186,0.2582,893.0386,0.131889,-379.919561,-379.912151,-379.911207,-379.951265,28.095,-1538.160100944,-1547.730240703,-1556.620788215,-1430.681614442 -gdb_14118,NC(=O)C12CCC1O2,4.12997,1.77143,1.39409,2.3369,61.76,-0.2506,0.0076,0.2582,877.7635,0.118777,-399.798035,-399.790674,-399.789729,-399.82969,27.655,-1474.1723807051,-1482.884715661,-1491.181639659,-1373.400710395 -gdb_14119,NC(=O)C12CN1CC2,3.93519,1.7659,1.47582,2.4864,64.8,-0.2405,0.0173,0.2578,875.0989,0.131884,-379.910993,-379.903698,-379.902753,-379.942597,27.811,-1532.783603832,-1542.425907126,-1551.315827129,-1425.24236643 -gdb_14120,[O-]C(=O)C12CC1C[NH2+]2,3.88251,1.86547,1.43875,4.9435,61.61,-0.254,0.003,0.257,853.9875,0.12044,-399.794593,-399.787808,-399.786864,-399.825691,25.822,-1472.0124947271,-1481.086274867,-1489.383826374,-1370.891301904 -gdb_14121,[O-]C(=O)C12CC1[NH2+]C2,3.91449,1.79985,1.4179,13.1766,62.61,-0.1795,-0.0181,0.1614,863.1813,0.119887,-399.730154,-399.723043,-399.722099,-399.761907,26.27,-1431.5764422761,-1440.445654482,-1448.743205989,-1330.866267848 -gdb_14122,CC(C)C12CC1CC2,3.54149,1.56707,1.33523,0.3355,81.74,-0.2426,0.084,0.3266,1047.3219,0.200103,-313.051614,-313.043004,-313.042059,-313.084457,33.32,-2054.223502544,-2068.3738304941,-2080.821726527,-1908.219100987 -gdb_14123,CC(C)C12CC1CO2,3.5832,1.65938,1.39388,1.5391,74.73,-0.229,0.0841,0.313,986.8621,0.176162,-348.970026,-348.961714,-348.96077,-349.002529,31.768,-1866.6930654031,-1879.252658038,-1890.51518957,-1733.590248886 -gdb_14124,CC(C)C12CC1OC2,3.69094,1.55416,1.33366,1.944,74.17,-0.2281,0.0716,0.2997,1009.831,0.176047,-348.964882,-348.956526,-348.955581,-348.9976,31.759,-1863.465159107,-1875.9971413461,-1887.259045369,-1730.497257025 -gdb_14125,CC(C)C12CCC1O2,3.56598,1.56205,1.41649,1.7754,74.48,-0.2441,0.0814,0.3255,1000.6743,0.175862,-348.978939,-348.970507,-348.969563,-349.011713,31.944,-1872.2860531201,-1884.7703446751,-1896.032876207,-1739.353291542 -gdb_14126,CC(O)C12CC1CC2,3.67294,1.58664,1.34264,1.2408,74.72,-0.2451,0.0746,0.3197,1001.1591,0.176808,-348.977497,-348.969193,-348.968249,-349.009954,32.015,-1871.3811851421,-1883.945797849,-1895.208329381,-1738.249503211 -gdb_14127,CC(O)C12CC1CO2,3.70171,1.68693,1.39677,0.9675,67.67,-0.2332,0.0731,0.3063,941.4753,0.15262,-384.894489,-384.886388,-384.885444,-384.926878,30.59,-1682.9596852211,-1693.873949258,-1703.95048878,-1562.900270778 -gdb_14128,CC(O)C12CC1OC2,3.83508,1.57469,1.33745,2.262,67.23,-0.232,0.069,0.301,964.3239,0.152625,-384.890125,-384.882032,-384.881087,-384.922629,30.501,-1680.2212359451,-1691.140520054,-1701.216432067,-1560.233985037 -gdb_14129,CC(O)C12CCC1N2,3.61382,1.57293,1.41599,2.183,71.03,-0.248,0.0692,0.3172,973.3128,0.165295,-365.021559,-365.013284,-365.01234,-365.054184,31.277,-1750.4263153561,-1762.119945571,-1772.789481098,-1623.777428904 -gdb_14130,CC(O)C12CCC1O2,3.69987,1.57648,1.41806,1.4701,67.44,-0.249,0.0666,0.3156,957.512,0.15224,-384.902607,-384.894358,-384.893414,-384.935238,30.827,-1688.053803283,-1698.875195988,-1708.95173551,-1568.146246018 -gdb_14131,CC(O)C12CN1CC2,3.56762,1.59346,1.45275,2.0735,70.58,-0.2331,0.0607,0.2939,959.488,0.165111,-365.014643,-365.006382,-365.005438,-365.047446,31.203,-1746.086463112,-1757.788878453,-1768.45841398,-1619.549273262 -gdb_14132,CN(C)C12CC1OC2,3.85342,1.59601,1.44536,2.0879,71.3,-0.2097,0.0735,0.2832,955.4481,0.16437,-364.993,-364.984793,-364.983849,-365.02579,30.804,-1732.505285825,-1744.2415866521,-1754.911122179,-1605.959938358 -gdb_14133,CC1CC11CC=CC1,4.08698,1.54477,1.34935,0.1525,79.93,-0.231,0.0329,0.2639,1001.7731,0.177783,-311.87353,-311.865712,-311.864768,-311.906005,30.323,-1942.816809702,-1955.687019292,-1966.949550824,-1809.952446605 -gdb_14134,CC1CC11CN=CO1,4.29344,1.62929,1.43245,1.8924,68.55,-0.2331,0.0251,0.2582,918.5626,0.142763,-363.865031,-363.85764,-363.856696,-363.896828,27.707,-1652.546206518,-1663.0174492011,-1672.500992718,-1538.7487043861 -gdb_14135,CC1OC11CC=CC1,4.50528,1.55365,1.34379,1.7389,72.78,-0.2424,0.0255,0.2678,966.7874,0.153474,-347.80529,-347.797687,-347.796743,-347.837292,28.975,-1763.6623626931,-1774.889753721,-1784.966293243,-1643.616125939 -gdb_14136,OC1CC11CC=CC1,3.96461,1.63195,1.41362,1.3501,72.85,-0.2311,0.0335,0.2646,933.4887,0.154285,-347.796408,-347.788925,-347.78798,-347.828288,29.078,-1758.088827755,-1769.3915198631,-1779.467431876,-1637.966034903 -gdb_14137,OC1CC11CN=CO1,4.37822,1.68271,1.46604,2.9387,61.54,-0.236,0.0238,0.2597,860.6149,0.119202,-399.786126,-399.779075,-399.778131,-399.817521,26.44,-1466.6993760241,-1475.60623877,-1483.903790277,-1365.764553374 -gdb_14138,CC1CC11CCC=C1,4.09601,1.52847,1.33995,0.205,81.89,-0.2148,0.0311,0.246,1011.6172,0.177965,-311.875491,-311.867617,-311.866672,-311.907717,30.472,-1944.047354851,-1956.8824239371,-1968.14432796,-1811.026742013 -gdb_14139,CC1CC11COC=N1,4.26546,1.62365,1.42332,1.4905,69.56,-0.2268,0.0231,0.2499,920.7621,0.14301,-363.866516,-363.859148,-363.858204,-363.898236,27.636,-1653.478057383,-1663.9637327731,-1673.44727629,-1539.6322370581 -gdb_14140,CC1CC11OCC=C1,4.12295,1.66429,1.44515,1.2975,75.66,-0.207,0.0177,0.2247,935.5984,0.153491,-347.795501,-347.787849,-347.786905,-347.827442,29.092,-1757.519677092,-1768.716320179,-1778.792859701,-1637.4351622891 -gdb_14141,CC1NC11CCC=C1,4.30606,1.53106,1.33469,1.3047,78.85,-0.2181,0.019,0.237,993.6677,0.166661,-327.921868,-327.914134,-327.91319,-327.953987,29.641,-1824.5451684,-1836.578908493,-1847.24844402,-1697.834786066 -gdb_14142,CC1OC11CCC=C1,4.39452,1.54638,1.33858,1.8951,74.49,-0.2369,0.0139,0.2508,975.7916,0.153758,-347.807124,-347.7994,-347.798456,-347.839791,28.983,-1764.813214199,-1775.964676638,-1786.04121616,-1645.18427093 -gdb_14143,OC1CC11CCC=C1,3.99629,1.60908,1.395,1.2313,74.61,-0.2174,0.0282,0.2456,944.8899,0.154438,-347.797559,-347.790005,-347.789061,-347.829416,29.211,-1758.811090614,-1770.0692295831,-1780.145769105,-1638.673865055 -gdb_14144,OC1CC11COC=N1,4.37044,1.67909,1.45626,1.834,62.33,-0.2295,0.0205,0.25,862.1944,0.11955,-399.78861,-399.781586,-399.780642,-399.819928,26.335,-1468.2581083801,-1477.1819138691,-1485.479465376,-1367.2749675371 -gdb_14145,OC1CC11OCC=C1,4.18115,1.74211,1.485,2.6988,67.91,-0.2165,0.0082,0.2247,871.933,0.130176,-383.717038,-383.709883,-383.708939,-383.748326,27.6,-1571.950205576,-1581.680987639,-1590.571535151,-1464.5708654961 -gdb_14146,CC1CC11CCCC1,3.85755,1.4788,1.28585,0.14,81.94,-0.2527,0.0902,0.3429,1068.004,0.201884,-313.080525,-313.072365,-313.071421,-313.113322,31.845,-2072.3654152431,-2086.7981222431,-2099.246645785,-1926.332148272 -gdb_14147,CC1CC11CCCO1,4.05555,1.53871,1.34159,1.3289,75.23,-0.2239,0.0888,0.3126,1009.884,0.177716,-349.002372,-348.994363,-348.993419,-349.035273,30.443,-1886.990471517,-1899.7401993791,-1911.002730911,-1754.1374035821 -gdb_14148,CC1CC11CCOC1,4.00705,1.49488,1.31068,1.5617,74.68,-0.2463,0.0908,0.3372,1017.9998,0.178045,-348.998396,-348.990448,-348.989504,-349.031031,30.173,-1884.4954957331,-1897.2835016441,-1908.546033176,-1751.475510404 -gdb_14149,CC1CC11COCO1,4.27259,1.5612,1.36618,1.3725,67.84,-0.242,0.0863,0.3283,960.0355,0.153831,-384.923596,-384.915801,-384.914856,-384.956275,28.733,-1701.224589684,-1712.330871475,-1722.406783488,-1581.3471528511 -gdb_14150,CC1NC11CCOC1,4.27143,1.48348,1.30118,1.5877,71.2,-0.2373,0.076,0.3133,1003.0032,0.166659,-365.043029,-365.035216,-365.034271,-365.075495,29.393,-1763.898933586,-1775.882472959,-1786.551380977,-1637.150273203 -gdb_14151,CC1OC11CCCC1,4.23116,1.48373,1.28385,1.7593,74.76,-0.2502,0.0811,0.3313,1032.4001,0.177608,-349.012883,-349.004907,-349.003963,-349.045444,30.484,-1893.586218616,-1906.356654275,-1917.619185807,-1760.519797621 -gdb_14152,CC1OC11CCOC1,4.43227,1.49178,1.30224,2.4916,67.51,-0.2455,0.081,0.3266,985.7096,0.153789,-384.928827,-384.921116,-384.920171,-384.961059,28.777,-1704.5070892631,-1715.66608181,-1725.741993823,-1584.349155907 -gdb_14153,CN1CC11CCOC1,4.08125,1.56352,1.37211,1.9889,71.55,-0.2296,0.085,0.3146,970.3036,0.166269,-365.032146,-365.024422,-365.023478,-365.064395,29.243,-1757.069753139,-1769.1091408131,-1779.77867634,-1630.184923303 -gdb_14154,OC1CC11CCCC1,3.79189,1.55247,1.33504,1.1895,74.81,-0.2511,0.0804,0.3314,999.939,0.178329,-349.003603,-348.995732,-348.994788,-349.036189,30.62,-1887.762935096,-1900.5992592,-1911.861790732,-1754.712201826 -gdb_14155,OC1CC11CCCO1,3.79709,1.62754,1.45183,0.8305,67.94,-0.2282,0.0798,0.308,931.769,0.154312,-384.924964,-384.917318,-384.916373,-384.957189,29.136,-1702.083021996,-1713.282802628,-1723.358714641,-1581.920696077 -gdb_14156,OC1CC11CCOC1,3.83685,1.61346,1.38951,2.4868,67.77,-0.2406,0.0749,0.3155,938.3562,0.154283,-384.921462,-384.913707,-384.912763,-384.954298,29.019,-1699.8854854781,-1711.0168676291,-1721.093407151,-1580.1065675581 -gdb_14157,OC1CC11COCO1,3.99838,1.6548,1.47133,2.2218,60.73,-0.2442,0.0704,0.3146,884.1563,0.130374,-420.845534,-420.838115,-420.837171,-420.877609,27.443,-1515.9067492771,-1525.471241455,-1534.361788967,-1408.7652351081 -gdb_14158,CC1(C)C2CC1C=C2,3.26544,2.24262,1.82129,0.1861,78.73,-0.2209,0.0163,0.2372,837.9975,0.177812,-311.836593,-311.829253,-311.828309,-311.867371,30.371,-1919.638509769,-1932.8086686611,-1944.071200193,-1785.709263899 -gdb_14159,CC1(C)C2OC1C=C2,3.35631,2.29951,1.84484,1.8022,71,-0.232,-0.0004,0.2316,800.7802,0.153406,-347.757901,-347.750744,-347.7498,-347.788536,29.1,-1733.925338692,-1745.432598734,-1755.509138256,-1613.0212971351 -gdb_14160,CC1(O)C2CC1C=C2,3.40076,2.28715,1.87835,1.2847,71.54,-0.2364,0.0034,0.2398,789.1559,0.154548,-347.773434,-347.766535,-347.765591,-347.803839,28.754,-1743.672435989,-1755.341593353,-1765.418132875,-1622.624067362 -gdb_14161,CC1(O)C2NC1C=C2,3.45265,2.3264,1.89531,0.7931,68.03,-0.2119,0.0089,0.2208,769.6452,0.142703,-363.809196,-363.802144,-363.8012,-363.839749,28.537,-1617.509241503,-1628.193209737,-1637.676753254,-1502.931118175 -gdb_14162,CC1(O)C2OC1C=C2,3.49621,2.34059,1.89832,1.9555,64.12,-0.2333,0.0042,0.2375,754.9353,0.129609,-383.688225,-383.681207,-383.680262,-383.718809,28.02,-1553.869788759,-1563.686539555,-1572.576459558,-1446.048682343 -gdb_14163,CC1(C)C2CC1CC2,3.09083,2.13467,1.77295,0.06,80.93,-0.2745,0.0838,0.3583,886.7775,0.202394,-313.066136,-313.058551,-313.057606,-313.097208,31.41,-2063.336188242,-2078.1297129171,-2090.57760895,-1916.2204682461 -gdb_14164,CC1(C)C2CC1OC2,3.2039,2.2138,1.80604,1.6046,73.84,-0.2341,0.0877,0.3217,841.2512,0.178131,-348.984548,-348.977143,-348.976199,-349.01552,30.026,-1875.8057511011,-1888.9344943991,-1900.197025931,-1741.742218305 -gdb_14165,CC1(C)C2CCC1O2,3.18782,2.17969,1.79508,1.6613,73.6,-0.2424,0.0858,0.3282,849.5337,0.178008,-348.992131,-348.984696,-348.983751,-349.02309,30.167,-1880.564151848,-1893.6740698761,-1904.935973899,-1746.4924614351 -gdb_14166,CC1(O)C2CC1CC2,3.19232,2.1972,1.83673,1.3697,73.92,-0.2523,0.0731,0.3254,836.3958,0.17853,-349.000665,-348.993286,-348.992342,-349.031457,30.4,-1885.9193136541,-1899.064372186,-1910.326903718,-1751.742829238 -gdb_14167,CC1(O)C2CC1OC2,3.32399,2.26918,1.86902,1.5786,66.46,-0.2404,0.0799,0.3203,791.3143,0.155014,-384.919861,-384.912971,-384.912027,-384.950319,28.347,-1698.8808435691,-1710.555021005,-1720.631560527,-1577.609709247 -gdb_14168,CC1(O)C2CCC1O2,3.27104,2.21075,1.82754,1.6332,66.21,-0.2483,0.0818,0.3302,804.4369,0.154615,-384.922172,-384.915132,-384.914188,-384.952815,28.685,-1700.331016868,-1711.911067954,-1721.987607476,-1579.175971711 -gdb_14169,CC1(C)C2CC=CC12,3.73192,1.70934,1.68945,0.1574,79.89,-0.2203,0.0233,0.2436,910.6722,0.177632,-311.875653,-311.867947,-311.867003,-311.90686,30.864,-1944.149011309,-1957.0895019071,-1968.352033439,-1810.4889668 -gdb_14170,CC1(C)C2OC=NC12,3.96069,1.8354,1.78252,1.5802,67.43,-0.2353,0.0157,0.251,828.2886,0.142433,-363.863275,-363.855896,-363.854952,-363.894478,28.155,-1651.444300714,-1661.923073505,-1671.406617022,-1537.274058236 -gdb_14171,CC1(O)C2CC=CC12,3.80395,1.72557,1.70904,1.2099,72.59,-0.216,0.0204,0.2364,864.919,0.153913,-347.800764,-347.793354,-347.79241,-347.8317,29.738,-1760.8222569591,-1772.170757224,-1782.247296746,-1640.107095611 -gdb_14172,CC1(O)C2OC=NC12,4.03901,1.85156,1.80335,2.2885,60.12,-0.2357,0.0108,0.2466,784.2333,0.118688,-399.785742,-399.778685,-399.777741,-399.816632,26.993,-1466.4584125681,-1475.36151026,-1483.659061767,-1365.206697873 -gdb_14173,CC1(C)C2CCCC12,3.4473,1.62839,1.61414,0.1494,81.35,-0.2512,0.0805,0.3317,973.943,0.201525,-313.080648,-313.072295,-313.07135,-313.112845,32.488,-2072.44259885,-2086.7541966131,-2099.202092646,-1926.032826479 -gdb_14174,CC1(C)C2CCOC12,3.74315,1.64827,1.62872,1.4121,74.61,-0.2295,0.0858,0.3153,930.5108,0.177404,-348.999571,-348.991534,-348.99059,-349.031482,30.906,-1885.2328188081,-1897.9649764181,-1909.22750795,-1751.758516963 -gdb_14175,CC1(C)C2COCC12,3.63535,1.70653,1.65954,1.4843,74.58,-0.2425,0.0851,0.3276,914.0268,0.177809,-349.003558,-348.99569,-348.994746,-349.035074,30.664,-1887.734697191,-1900.5729038221,-1911.835435354,-1754.0125292911 -gdb_14176,CC1(C)C2OCOC12,3.91968,1.71161,1.68205,1.1363,67.49,-0.2424,0.0953,0.3376,878.087,0.153181,-384.920441,-384.912612,-384.911668,-384.952233,29.398,-1699.244798789,-1710.3297452741,-1720.406284796,-1578.810761473 -gdb_14177,CC1(O)C2CCCC12,3.50233,1.64558,1.63152,1.3841,74.05,-0.2396,0.0746,0.3142,927.0893,0.177699,-349.00592,-348.997839,-348.996895,-349.037867,31.422,-1889.216873449,-1901.921420663,-1913.183952195,-1755.765161928 -gdb_14178,CC1(O)C2CCOC12,3.8185,1.66343,1.64074,0.4669,67.19,-0.2248,0.0743,0.2991,884.7699,0.153588,-384.923963,-384.916219,-384.915275,-384.955567,29.827,-1701.4548854871,-1712.593170237,-1722.669709759,-1580.902876479 -gdb_14179,CC1(O)C2COCC12,3.69978,1.72561,1.68063,1.263,67.28,-0.2437,0.0769,0.3206,866.7114,0.153976,-384.928108,-384.920507,-384.919562,-384.959385,29.598,-1704.0559102921,-1715.283928829,-1725.359840842,-1583.298705841 -gdb_14180,CC1(O)C2OCOC12,3.99656,1.72828,1.7019,1.1697,60.13,-0.2381,0.0703,0.3084,831.8939,0.129473,-420.84367,-420.836157,-420.835213,-420.875157,28.247,-1514.737072501,-1524.2425788331,-1533.133126345,-1407.22658304 -gdb_14181,CC12CC3C1CC23C,2.64924,2.22469,2.10613,0.2735,79.6,-0.2692,0.0945,0.3637,844.214,0.176744,-311.810612,-311.803032,-311.802088,-311.841693,30.415,-1903.33519844,-1916.354755172,-1927.617286704,-1769.5960877971 -gdb_14182,CC12CC3C1CC23O,2.69337,2.28948,2.16482,1.1087,72.13,-0.2518,0.0799,0.3317,796.2461,0.153411,-347.737598,-347.730334,-347.72939,-347.768388,29.148,-1721.185023465,-1732.6251400441,-1742.701679566,-1600.3782458031 -gdb_14183,CC12CC3C1OC23C,2.7641,2.26847,2.09829,1.7352,71.8,-0.2253,0.088,0.3134,808.1773,0.152441,-347.72824,-347.7208,-347.719856,-347.759309,29.244,-1715.3127942431,-1726.6424692381,-1736.71900876,-1594.681091592 -gdb_14184,CC12CC3N1CC23O,2.78182,2.30101,2.17916,1.4917,68.64,-0.2403,0.0743,0.3146,775.5972,0.141649,-363.773962,-363.766769,-363.765825,-363.804744,28.445,-1595.399589397,-1605.9950788621,-1615.478622379,-1480.9651656301 -gdb_14185,CC12CN3C1CC23C,2.74827,2.23076,2.11884,1.9112,75.76,-0.2235,0.0902,0.3137,823.8801,0.165031,-327.844398,-327.836898,-327.835953,-327.875453,29.738,-1775.93204617,-1788.1126233691,-1798.781531387,-1648.55399426 -gdb_14186,CC12NC3C1NC23C,2.78548,2.24702,2.10857,1.5507,72.1,-0.2188,0.0777,0.2966,805.2318,0.153992,-343.882981,-343.875626,-343.874682,-343.913966,28.994,-1651.539054573,-1662.9214403241,-1672.997979846,-1530.494451 -gdb_14187,CC12NC3C1OC23C,2.85093,2.24563,2.08832,1.7029,68.12,-0.2309,0.0689,0.2998,792.117,0.140942,-363.762078,-363.754752,-363.753808,-363.793092,28.55,-1587.942272441,-1598.454303209,-1607.937846726,-1473.653430762 -gdb_14188,CC12OC3C1CC23O,2.82761,2.31241,2.13858,2.4831,64.44,-0.2255,0.0716,0.2972,763.3571,0.12885,-383.652205,-383.645019,-383.644075,-383.68307,28.071,-1531.266914579,-1540.978243863,-1549.868791375,-1423.622138192 -gdb_14189,CC12OC3C1OC23C,2.91515,2.24573,2.08903,0.6617,64.44,-0.2389,0.064,0.303,777.2086,0.127771,-383.640796,-383.633497,-383.632552,-383.671835,28.129,-1524.1076643981,-1533.748085165,-1542.638005168,-1416.572074577 -gdb_14190,OC12CC3C1CC23O,2.80935,2.24823,2.19886,0.9309,64.52,-0.2328,0.0619,0.2947,755.6654,0.130008,-383.663401,-383.656408,-383.655464,-383.693981,27.928,-1538.2925053431,-1548.1249438641,-1557.015491376,-1430.4688888911 -gdb_14191,CC12CC3C(C1)OC23,3.57404,2.26408,2.05167,1.6405,70.3,-0.2344,0.087,0.3214,765.525,0.155631,-347.768069,-347.761798,-347.760854,-347.797971,26.249,-1740.3058502041,-1752.3690832201,-1762.445622742,-1618.9418445501 -gdb_14192,CC12CC3C(CC13)C2,3.48324,2.20921,2.02591,0.0653,78.04,-0.2656,0.0967,0.3624,804.4636,0.179698,-311.84647,-311.840008,-311.839064,-311.876445,27.616,-1925.836416162,-1939.5575279561,-1950.820059488,-1791.403280565 -gdb_14193,CC12CC3C(CC13)O2,3.57651,2.35624,2.10443,1.4176,71,-0.2373,0.0953,0.3326,755.6848,0.155311,-347.771158,-347.764868,-347.763924,-347.801037,26.416,-1742.2442255051,-1754.29553585,-1764.372075372,-1620.8657871441 -gdb_14194,CC12CC3CC1C3O2,3.71599,2.21986,2.09122,1.5093,70.42,-0.2362,0.0952,0.3313,763.1399,0.155573,-347.772533,-347.76626,-347.765316,-347.802419,26.314,-1743.1070503801,-1755.1690283781,-1765.2455679,-1621.733004582 -gdb_14195,CC12CC3NC1C3O2,3.78235,2.24074,2.10275,1.6771,66.83,-0.229,0.0794,0.3084,742.3663,0.144194,-363.813655,-363.807498,-363.806554,-363.843497,25.561,-1620.307304134,-1631.5528929231,-1641.03643644,-1505.2830219071 -gdb_14196,CC12CC3OC1C3N2,3.69736,2.2719,2.08678,1.606,66.81,-0.2307,0.0744,0.3051,743.0624,0.144176,-363.811681,-363.805534,-363.80459,-363.841511,25.563,-1619.0686013681,-1630.3204652471,-1639.804008764,-1504.0367890331 -gdb_14197,CC12CC3OC1C3O2,3.81499,2.27181,2.11506,0.5219,63.01,-0.24,0.0717,0.3117,724.9866,0.131244,-383.692346,-383.68626,-383.685315,-383.722159,24.989,-1556.455753348,-1566.8573425321,-1575.747262535,-1448.150837493 -gdb_14198,CC12CN3C(CC13)C2,3.60242,2.2269,2.05738,1.6565,74.1,-0.2224,0.0905,0.3129,782.1837,0.168112,-327.881191,-327.874824,-327.873879,-327.91113,26.817,-1799.019984807,-1811.911529703,-1822.580437721,-1670.9416328531 -gdb_14199,OC12CC3C(C1)OC23,3.62291,2.3249,2.10474,2.5561,62.78,-0.2375,0.0698,0.3072,717.1154,0.131938,-383.691659,-383.685621,-383.684677,-383.721383,25.143,-1556.0246546651,-1566.4563642811,-1575.346911793,-1447.663890509 -gdb_14200,OC12CC3C(CC13)C2,3.52756,2.26706,2.07765,1.2826,70.54,-0.2477,0.0788,0.3266,755.773,0.156084,-347.771617,-347.765394,-347.76445,-347.801399,26.508,-1742.532252136,-1754.625605584,-1764.702145106,-1621.092945402 -gdb_14201,OC12CC3C1CN3C2,3.65732,2.3013,2.10902,1.1294,66.78,-0.2163,0.0678,0.2842,731.0648,0.144454,-363.797131,-363.791006,-363.790061,-363.826881,25.696,-1609.938345418,-1621.2040144951,-1630.686930503,-1494.856332363 -gdb_14202,OC12CN3C(CC13)C2,3.63602,2.28894,2.1114,2.038,66.76,-0.224,0.0711,0.2951,733.4896,0.14448,-363.806075,-363.799929,-363.798984,-363.835859,25.701,-1615.550785914,-1626.803277302,-1636.28619331,-1500.4901081651 -gdb_14203,CC12C3CC1CC23O,2.7296,2.41652,1.84709,0.9186,71.76,-0.2297,0.0811,0.3108,821.9874,0.153971,-347.755424,-347.748111,-347.747167,-347.786358,29.1,-1732.3709988991,-1743.7803675371,-1753.856907059,-1611.6545825331 -gdb_14204,CC12C3CN1CC23O,2.81115,2.45948,1.88727,1.9989,68.1,-0.2153,0.073,0.2883,794.7956,0.142316,-363.784464,-363.777281,-363.776337,-363.815313,28.266,-1601.989688915,-1612.5914534701,-1622.074996987,-1487.5973082511 -gdb_14205,CC12C3OC1CC23O,2.76326,2.47422,1.85108,0.872,64,-0.2158,0.0704,0.2862,787.1794,0.129743,-383.667613,-383.660502,-383.659558,-383.698479,27.733,-1540.9355732511,-1550.69396571,-1559.584513222,-1433.291424373 -gdb_14206,CC12CC3CC1C23C,2.68969,2.35946,1.80632,0.4674,79.21,-0.2279,0.0937,0.3215,870.2627,0.177482,-311.833241,-311.825591,-311.824647,-311.864496,30.318,-1917.535099601,-1930.510730703,-1941.773262235,-1783.905175524 -gdb_14207,CC12CC3CC1C23O,2.7892,2.37169,1.8454,1.1378,71.7,-0.2286,0.0739,0.3025,823.071,0.154027,-347.752653,-347.74538,-347.744436,-347.783521,29.068,-1730.6321714601,-1742.0666404581,-1752.14317998,-1609.8743395001 -gdb_14208,CC12CC3CN1C23C,2.72246,2.46061,1.85076,1.6047,75.5,-0.2262,0.0931,0.3193,841.6992,0.165658,-327.876387,-327.868831,-327.867886,-327.907593,29.596,-1796.0054315711,-1808.1508682661,-1818.819776284,-1668.7221335201 -gdb_14209,CC12CC3OC1C23C,2.71531,2.41789,1.81015,2.0144,71.48,-0.2205,0.0805,0.301,835.6887,0.153193,-347.74642,-347.738942,-347.737998,-347.777648,29.005,-1726.720907863,-1738.0267375161,-1748.103277038,-1606.188979143 -gdb_14210,CC12CC3OC1C23O,2.82101,2.42826,1.85064,0.979,64.11,-0.2233,0.0667,0.29,787.9022,0.129828,-383.666396,-383.659343,-383.658399,-383.697179,27.66,-1540.1718947981,-1549.966682779,-1558.857230291,-1432.475662673 -gdb_14211,CC12CN3CC1C23C,2.78849,2.39024,1.84508,1.7666,75.36,-0.216,0.0891,0.3051,842.793,0.165769,-327.862975,-327.855422,-327.854478,-327.894195,29.542,-1787.589280863,-1799.736600085,-1810.406135612,-1660.3147679381 -gdb_14212,CC12OC3CC1C23C,2.69815,2.49354,1.82851,1.8249,71.72,-0.2209,0.0907,0.3116,831.5081,0.153177,-347.750848,-347.743379,-347.742435,-347.782055,29.033,-1729.4995177151,-1740.810994949,-1750.887534471,-1608.954411306 -gdb_14213,CC12OC3CC1C23O,2.77782,2.521,1.86318,2.4083,64.46,-0.2282,0.0667,0.2949,784.802,0.129727,-383.67019,-383.663111,-383.662167,-383.700991,27.751,-1542.552663944,-1552.331136691,-1561.221684203,-1434.867726981 -gdb_14214,OC12CC3CC1C23O,2.80285,2.43898,1.87946,2.1771,64.3,-0.2262,0.0701,0.2964,777.3515,0.130426,-383.672185,-383.665256,-383.664312,-383.702681,27.889,-1543.8045443991,-1553.677143496,-1562.567691008,-1435.9282171911 -gdb_14215,OC12CC3NC1C23O,2.82516,2.4684,1.88661,1.7923,60.56,-0.2087,0.0653,0.274,757.5321,0.119195,-399.703559,-399.696793,-399.695849,-399.733952,27.113,-1414.887840421,-1423.9735432321,-1432.271094739,-1313.324253753 -gdb_14216,OC12CC3OC1C23O,2.84023,2.49711,1.88535,0.6449,56.69,-0.218,0.0607,0.2786,742.0311,0.106238,-419.585052,-419.578369,-419.577425,-419.61542,26.456,-1352.7945698531,-1361.0438031671,-1368.748358669,-1257.952859593 -gdb_14217,CC12CC3C1C2C3=O,4.66411,1.78638,1.60004,3.6916,68.78,-0.234,0.0104,0.2444,836.263,0.13066,-346.580343,-346.573623,-346.572679,-346.610915,26.465,-1622.8487155841,-1632.8530915711,-1641.743639083,-1515.276102732 -gdb_14218,CC12CC3C1N2C3=O,4.55111,1.89677,1.68981,4.3152,64.84,-0.2463,0.0042,0.2505,797.2551,0.118932,-362.628118,-362.621515,-362.620571,-362.658623,25.61,-1504.223786715,-1513.412401002,-1521.709952509,-1402.986504727 -gdb_14219,CC12CC3N1C2C3=O,4.865,1.81837,1.61908,3.3099,65.45,-0.2469,-0.0126,0.2343,812.8012,0.11913,-362.628066,-362.621472,-362.620528,-362.658565,25.503,-1504.191156247,-1513.385418115,-1521.682969622,-1402.9501092051 -gdb_14220,CC12CN3C1C2C3=O,4.8522,1.82257,1.66456,4.5671,64.97,-0.2419,0.0017,0.2436,804.2879,0.119004,-362.616781,-362.610181,-362.609237,-362.647318,25.527,-1497.109717182,-1506.3002139961,-1514.597765503,-1395.892515482 -gdb_14221,CC12OC3C1C2C3=O,4.97337,1.82047,1.65916,3.802,61.31,-0.2285,-0.0033,0.2252,790.9312,0.106122,-382.491045,-382.484517,-382.483573,-382.521503,25.227,-1430.480184053,-1438.827308771,-1446.531864273,-1335.950973275 -gdb_14222,OC12CC3C1C2C3=O,4.76933,1.80771,1.62568,2.6457,61.48,-0.2387,0.0048,0.2435,785.8828,0.107071,-382.502218,-382.495868,-382.494924,-382.532419,25.233,-1437.4913421101,-1445.95016343,-1453.654718932,-1342.8008615191 -gdb_14223,OC12CN3C1C2C3=O,4.9234,1.85495,1.70349,3.7703,58.04,-0.2424,-0.0025,0.2399,751.7763,0.095538,-398.539154,-398.532975,-398.532031,-398.569253,24.188,-1312.06484319,-1319.7417882961,-1326.853347793,-1223.687730648 -gdb_14224,CC12CC3C(O)C1N23,4.0806,1.80362,1.75716,1.4263,67.63,-0.2427,0.0641,0.3068,832.4749,0.142727,-363.808444,-363.801322,-363.800378,-363.839321,27.858,-1617.0373547351,-1627.6773973391,-1637.160940856,-1502.662544323 -gdb_14225,CC12CC3C1C2C3O,4.67583,1.70099,1.50051,1.8914,71.27,-0.2414,0.0812,0.3225,891.5206,0.154121,-347.753617,-347.746461,-347.745517,-347.784391,28.772,-1731.2370901361,-1742.7449776871,-1752.821517209,-1610.4202723301 -gdb_14226,CC12OC3C1C2C3O,5.06938,1.73322,1.55413,0.435,63.94,-0.2249,0.0718,0.2967,844.2067,0.129745,-383.667813,-383.660824,-383.659879,-383.698519,27.446,-1541.0610750511,-1550.896023608,-1559.785943611,-1433.316524733 -gdb_14227,CC1C2C3C1CC23C,4.59359,1.68175,1.48387,0.2662,78.94,-0.2381,0.0977,0.3357,943.4843,0.177533,-311.829377,-311.821918,-311.820973,-311.860398,30.025,-1915.1104048251,-1928.205890146,-1939.467794169,-1781.333643642 -gdb_14228,CC1C2C3C1CC23O,4.70099,1.70016,1.50174,1.1704,71.21,-0.2393,0.0811,0.3204,892.0951,0.153985,-347.751079,-347.743971,-347.743027,-347.781747,28.826,-1729.6444722941,-1741.1824802771,-1751.259019799,-1608.7611385341 -gdb_14229,CC1C2C3C1OC23C,4.97525,1.70206,1.53352,1.642,71.26,-0.2229,0.0874,0.3103,896.612,0.153217,-347.746107,-347.73884,-347.737896,-347.77704,28.715,-1726.524497546,-1737.962731598,-1748.03927112,-1605.8074536711 -gdb_14230,CC1C2C3N1CC23C,4.83383,1.70728,1.5115,1.7362,75.28,-0.2187,0.085,0.3037,915.9367,0.165872,-327.859253,-327.851918,-327.850974,-327.890191,29.211,-1785.2536923651,-1797.5378085491,-1808.207344076,-1657.8022219021 -gdb_14231,CC1C2C3N1CC23O,4.90677,1.73664,1.53736,0.9614,67.66,-0.2218,0.0671,0.2889,862.5357,0.142391,-363.780518,-363.773588,-363.772644,-363.811044,27.912,-1599.513538401,-1610.2740627331,-1619.75760625,-1484.91847233 -gdb_14232,CC1C2CC3(C)C2N13,3.70099,1.87627,1.78309,1.4789,74.87,-0.2297,0.0959,0.3255,866.0634,0.165838,-327.871509,-327.864138,-327.863194,-327.902561,29.252,-1792.9444426691,-1805.2059685291,-1815.875504056,-1665.5645082321 -gdb_14233,CC1C2N3C1CC23C,4.77658,1.71899,1.50672,1.6289,74.99,-0.2351,0.0922,0.3274,917.0642,0.1661,-327.881376,-327.874007,-327.873063,-327.912384,29.107,-1799.136073972,-1811.39885485,-1822.068390377,-1671.728529139 -gdb_14234,CN1C2C3C1CC23C,3.89524,1.82475,1.77014,0.901,75.32,-0.2004,0.0943,0.2946,867.5688,0.165662,-327.859026,-327.851686,-327.850741,-327.89001,29.241,-1785.111247822,-1797.392226461,-1808.061134479,-1657.688642773 -gdb_14235,OC1C2C3C1CC23O,4.79,1.71875,1.51815,0.9097,63.73,-0.242,0.0751,0.317,840.7025,0.130532,-383.675487,-383.668674,-383.66773,-383.705922,27.579,-1545.876579117,-1555.821969258,-1564.71251677,-1437.9619738601 -gdb_14236,CC1CC2C(C)CC12,3.59664,1.51291,1.44123,0.1577,81.52,-0.258,0.0826,0.3406,1029.3339,0.200983,-313.052059,-313.043892,-313.042948,-313.084267,32.203,-2054.502744049,-2068.9310584861,-2081.379582028,-1908.0998742771 -gdb_14237,CC1CC2C(C)OC12,3.35629,1.70902,1.64813,1.5762,74.44,-0.2367,0.0809,0.3176,932.3834,0.177231,-348.981147,-348.973267,-348.972323,-349.013186,30.468,-1873.6715929921,-1886.5022695151,-1897.764801047,-1740.2776122991 -gdb_14238,CC1CC2C(O)CC12,3.62446,1.56952,1.49176,1.2909,74.32,-0.2479,0.0742,0.3221,965.6701,0.177566,-348.978207,-348.970318,-348.969374,-349.010176,30.919,-1871.826716532,-1884.6517454741,-1895.914277006,-1738.3888102091 -gdb_14239,CC1OC2C(C)OC12,3.31791,1.84605,1.82903,1.0127,67.46,-0.2432,0.0684,0.3116,857.0535,0.153246,-384.907969,-384.900396,-384.899452,-384.939606,28.837,-1691.418506541,-1702.66409533,-1712.740634852,-1570.88720533 -gdb_14240,CC1OC2C(O)CC12,3.28068,1.84933,1.76677,2.5764,66.77,-0.244,0.0651,0.3092,856.1921,0.154257,-384.908738,-384.901385,-384.900441,-384.940544,28.63,-1691.9010609621,-1703.284701731,-1713.361241253,-1571.475808772 -gdb_14241,CN1CC2C1CN2C,5.26288,1.44881,1.26281,1.3854,77.47,-0.2004,0.0877,0.2882,1036.4535,0.17692,-345.121438,-345.113373,-345.112428,-345.153554,30.481,-1800.830348272,-1813.5443081211,-1824.806212144,-1667.124495606 -gdb_14242,OC1CC2C(O)CC12,2.84021,2.14829,2.03413,2.5037,66.61,-0.2427,0.0568,0.2995,797.4709,0.155151,-384.90525,-384.898223,-384.897279,-384.935984,28.623,-1689.7123095701,-1701.300518273,-1711.377057795,-1568.614367732 -gdb_14243,CC1CC2C1CC2=O,4.02731,1.58988,1.43607,3.0544,71.64,-0.236,-0.0162,0.2198,936.3143,0.153801,-347.801411,-347.793974,-347.79303,-347.833303,28.628,-1761.228255282,-1772.5598128041,-1782.636352326,-1641.1129925381 -gdb_14244,CC1CC2C1NC2=O,3.81727,1.71407,1.57184,3.8045,68.14,-0.2421,0.0309,0.2729,880.2699,0.143378,-363.874401,-363.867194,-363.866249,-363.905815,27.68,-1658.425965848,-1669.012670187,-1678.495586195,-1544.3881277691 -gdb_14245,CC1CC2C1OC2=N,3.93679,1.74544,1.56841,2.7776,69.15,-0.2582,0.0269,0.2851,879.3421,0.143139,-363.851686,-363.844544,-363.8436,-363.883087,27.365,-1644.172098913,-1654.799591337,-1664.283134854,-1530.126103217 -gdb_14246,CC1CC2C1OC2=O,3.95506,1.75277,1.57897,4.1572,64,-0.2709,0.009,0.2799,858.5442,0.131187,-383.756331,-383.749356,-383.748412,-383.787616,26.317,-1596.606916713,-1606.450650396,-1615.341197908,-1489.2256941061 -gdb_14247,CC1CC2N1CC2=O,3.92347,1.69883,1.52294,2.4845,68.05,-0.227,-0.0273,0.1997,888.7384,0.141994,-363.834146,-363.826843,-363.825898,-363.866043,27.765,-1633.165591053,-1643.692054528,-1653.174970536,-1519.430839821 -gdb_14248,CC1CN2C1CC2=O,3.46284,1.84166,1.7232,3.773,67.78,-0.2382,-0.0005,0.2377,847.3476,0.142935,-363.855822,-363.848651,-363.847707,-363.887306,27.325,-1646.767476137,-1657.3767708001,-1666.860314317,-1532.773563688 -gdb_14249,CC1NC2C1OC2=N,4.14237,1.74105,1.57625,3.4435,65.93,-0.2368,0.0193,0.2561,860.778,0.131492,-379.887002,-379.87998,-379.879036,-379.918189,26.896,-1517.729035413,-1527.542648664,-1536.433196176,-1409.926126758 -gdb_14250,CC1NC2C1OC2=O,4.12493,1.75472,1.59606,4.8787,60.68,-0.241,0.0019,0.2429,838.1239,0.119521,-399.791074,-399.784213,-399.783269,-399.822168,25.866,-1469.804290556,-1478.8303800121,-1487.127931519,-1368.680587697 -gdb_14251,CC1OC2C1CC2=O,3.95998,1.69588,1.56972,3.712,64.77,-0.2339,-0.0331,0.2008,867.7288,0.129697,-383.721572,-383.714358,-383.713413,-383.753268,27.108,-1574.795331382,-1584.489090414,-1593.379010417,-1467.672014974 -gdb_14252,CC1OC2C1NC2=N,3.86519,1.77784,1.67297,4.0834,66.5,-0.2342,0.0187,0.253,843.4291,0.131224,-379.887235,-379.880137,-379.879193,-379.918461,27.176,-1517.87524501,-1527.641167577,-1536.531715089,-1410.096809206 -gdb_14253,CC1OC2C1NC2=O,3.92127,1.77321,1.66723,4.4194,61.33,-0.2399,0.0095,0.2494,826.4147,0.119166,-399.792897,-399.785935,-399.784991,-399.824083,26.175,-1470.948239463,-1479.91095051,-1488.208502017,-1369.882267432 -gdb_14254,CC1OC2C1OC2=N,4.0395,1.80816,1.66289,3.0683,62.38,-0.2605,0.0041,0.2646,824.8696,0.119021,-399.769577,-399.762727,-399.761783,-399.800659,25.805,-1456.3147295831,-1465.347721638,-1473.645273145,-1355.183496616 -gdb_14255,CC1OC2C1OC2=O,4.03126,1.82065,1.68107,3.9967,57.21,-0.2623,-0.014,0.2483,803.4957,0.107036,-419.672657,-419.665964,-419.66502,-419.70365,24.781,-1407.7674957981,-1416.010454022,-1423.715009524,-1313.317978663 -gdb_14256,CN1CC2C1CC2=O,4.70466,1.57474,1.37039,3.2121,69.75,-0.2188,-0.0208,0.1981,931.5769,0.141696,-363.835673,-363.8283,-363.827356,-363.867398,27.784,-1634.123797296,-1644.6063351411,-1654.089878658,-1520.281114516 -gdb_14257,OC1CC2C1CC2=O,4.17897,1.63563,1.4627,3.5747,64.67,-0.2365,-0.015,0.2215,879.0571,0.130164,-383.727732,-383.720526,-383.719582,-383.75941,27.436,-1578.6607868221,-1588.3595659261,-1597.250113438,-1471.5261752521 -gdb_14258,OC1CC2C1NC2=O,3.86753,1.78951,1.63377,4.2102,61.05,-0.2419,0.0278,0.2697,820.0654,0.119806,-399.798156,-399.791185,-399.79024,-399.829434,26.406,-1474.2483092941,-1483.2053727601,-1491.502296758,-1373.2400680911 -gdb_14259,OC1CC2C1OC2=N,4.06181,1.79733,1.60188,1.6613,61.82,-0.2654,0.0166,0.282,823.4852,0.119878,-399.776813,-399.770131,-399.769187,-399.807749,25.839,-1460.8553847071,-1469.993798274,-1478.291349781,-1359.632535426 -gdb_14260,OC1CC2C1OC2=O,4.18807,1.75297,1.57576,5.1537,57.25,-0.2717,0.0091,0.2808,817.1413,0.107467,-419.675696,-419.668939,-419.667995,-419.7069,25.115,-1409.6744956491,-1417.877293297,-1425.581848799,-1315.3573829131 -gdb_14261,OC1CN2C1CC2=O,3.55948,1.92104,1.77774,4.0606,61.22,-0.2378,0,0.2378,791.4338,0.119282,-399.780067,-399.773176,-399.772232,-399.811273,26.067,-1462.897298993,-1471.904563179,-1480.202114686,-1361.8438771421 -gdb_14262,C1C2CC1C=CC=C2,3.12535,2.61307,1.8219,0.5618,77.88,-0.2065,-0.0272,0.1793,787.253,0.157772,-310.667633,-310.661457,-310.660513,-310.697439,25.934,-1813.9572090431,-1826.080682923,-1836.157222445,-1692.788986197 -gdb_14263,C1C2OC1C=CC=C2,3.253,2.7059,1.88154,1.625,70.52,-0.2209,-0.0468,0.1742,743.1907,0.13355,-346.587754,-346.581809,-346.580865,-346.617413,24.475,-1627.4991847831,-1637.989880245,-1646.880427757,-1519.353656214 -gdb_14264,C1C2CC1C=CCC2,2.91592,2.46574,1.74648,0.3265,78.85,-0.2291,0.0231,0.2522,841.911,0.180922,-311.867371,-311.860721,-311.859777,-311.897701,27.692,-1938.951981771,-1952.5551218731,-1963.817653405,-1804.741611869 -gdb_14265,C1C2CC1C=CCO2,3.01885,2.61007,1.83201,1.2002,72.1,-0.2341,0.0144,0.2485,786.4123,0.156441,-347.784291,-347.777844,-347.776899,-347.814474,26.417,-1750.485301202,-1762.4380926341,-1772.514004647,-1629.2976255771 -gdb_14266,C1C2CC1N=COC2,3.09633,2.65007,1.86403,2.4492,68.42,-0.2399,0.0288,0.2687,760.497,0.145321,-363.855633,-363.84921,-363.848266,-363.886288,25.18,-1646.648876936,-1657.7275483311,-1667.211091848,-1532.134759526 -gdb_14267,C1C2CCC=CC1O2,3.04575,2.58604,1.81632,1.5253,71.61,-0.2369,0.0112,0.2481,791.5251,0.156963,-347.79432,-347.787921,-347.786977,-347.82451,26.122,-1756.7785889631,-1768.761500827,-1778.838040349,-1635.595305901 -gdb_14268,C1C2CC1CC=CC2,2.8248,2.54701,1.73623,0.2075,79.34,-0.2341,0.0376,0.2717,843.1304,0.180654,-311.875313,-311.868677,-311.867733,-311.90562,27.634,-1943.935658249,-1957.547583477,-1968.810115009,-1809.71085564 -gdb_14269,C1C2CC1OC=NC2,3.04499,2.71077,1.87469,2.2282,68.14,-0.2408,0.034,0.2748,757.7207,0.145351,-363.860219,-363.854006,-363.853061,-363.890251,25.13,-1649.52663321,-1660.7370814951,-1670.219997503,-1534.621577693 -gdb_14270,C1C2CC=CCC1O2,2.94426,2.65226,1.80222,1.5339,72.07,-0.2355,0.0304,0.266,794.3698,0.156672,-347.803174,-347.796788,-347.795843,-347.833309,26.122,-1762.3345536491,-1774.3256231301,-1784.401535143,-1641.116757592 -gdb_14271,C1C2CC1CCCC2,2.70629,2.39452,1.69658,0.032,80.37,-0.2785,0.0783,0.3568,888.8628,0.204909,-313.078706,-313.071879,-313.070935,-313.109091,29.001,-2071.223976372,-2086.4931528691,-2098.941676411,-1923.677157693 -gdb_14272,C1C2CC1COCC2,2.86924,2.47977,1.78783,1.1916,73.76,-0.2465,0.0789,0.3254,829.5628,0.180981,-348.998206,-348.991672,-348.990727,-349.028384,27.335,-1884.376269023,-1898.0515726601,-1909.313476683,-1749.8144940811 -gdb_14273,C1C2CC1OCCC2,2.78734,2.52919,1.7737,1.3262,73.63,-0.2365,0.0793,0.3158,833.5061,0.180713,-348.997056,-348.990472,-348.989528,-349.027253,27.653,-1883.654633673,-1897.2985618601,-1908.561093392,-1749.104781402 -gdb_14274,C1C2CC1OCCO2,2.86855,2.6736,1.85421,0.4518,66.91,-0.2398,0.0754,0.3153,779.5799,0.156436,-384.91429,-384.907952,-384.907008,-384.944292,26.301,-1695.3849909301,-1707.4055533341,-1717.482092856,-1573.8277125041 -gdb_14275,C1C2CC1OCOC2,2.96432,2.62478,1.87413,1.9741,66.6,-0.25,0.0785,0.3285,774.8023,0.157073,-384.923139,-384.916898,-384.915954,-384.953095,25.814,-1700.9378180711,-1713.0192488481,-1723.09578837,-1579.3516742311 -gdb_14276,C1C2CCCCC1O2,2.80149,2.51229,1.76325,1.555,73.2,-0.2379,0.0798,0.3177,838.1026,0.18083,-349.008921,-349.002282,-349.001338,-349.039234,27.557,-1891.100027958,-1904.70944315,-1915.971974682,-1756.6229667311 -gdb_14277,C1C2CCOCC1O2,2.96409,2.60766,1.86185,0.8665,66.57,-0.2393,0.083,0.3223,779.6014,0.156867,-384.927259,-384.920906,-384.919961,-384.957367,25.917,-1703.5231551511,-1715.53430492,-1725.610216933,-1582.032392679 -gdb_14278,CC1C2CC(=N)OC12,3.59189,1.81536,1.73867,2.9639,68.59,-0.2459,0.027,0.2729,846.6922,0.143577,-363.87126,-363.864129,-363.863185,-363.90261,27.414,-1656.4549600791,-1667.089355102,-1676.572898619,-1542.376961424 -gdb_14279,CC1C2CC(=O)CC12,3.32971,1.77086,1.70688,2.7931,70.61,-0.2386,-0.0147,0.2239,873.4052,0.154515,-347.829645,-347.822271,-347.821327,-347.86124,28.528,-1778.9453443881,-1790.3164349771,-1800.392974499,-1658.6437114711 -gdb_14280,CC1C2CC(=O)CN12,3.47766,1.80211,1.73775,2.1309,67.14,-0.2251,-0.0232,0.2019,844.4888,0.142603,-363.86488,-363.857665,-363.856721,-363.896303,27.718,-1652.4514526591,-1663.0331369261,-1672.516680443,-1538.419262161 -gdb_14281,CC1C2CC(=O)NC12,3.59505,1.76042,1.69522,3.6646,67.63,-0.2349,0.0308,0.2658,855.5252,0.143903,-363.898988,-363.891758,-363.890814,-363.93041,27.804,-1673.854529631,-1684.426801263,-1693.91034478,-1559.8217116241 -gdb_14282,CC1C2CC(=O)OC12,3.6706,1.79857,1.72975,4.1407,63.66,-0.2691,0.0108,0.2799,831.6387,0.13133,-383.774176,-383.76717,-383.766226,-383.805492,26.493,-1607.8048148181,-1617.6290957221,-1626.519643234,-1500.4430449901 -gdb_14283,CC1C2NC(=O)NC12,3.65436,1.85834,1.76039,3.9197,63.63,-0.2288,0.0534,0.2822,817.0171,0.132637,-379.955651,-379.948463,-379.947519,-379.986924,27.445,-1560.806900754,-1570.516347511,-1579.406895023,-1453.057957873 -gdb_14284,CC1C2NC(=O)OC12,3.7867,1.8653,1.77923,4.7459,60.15,-0.2494,0.0486,0.298,799.4153,0.120068,-399.83216,-399.825188,-399.824244,-399.863421,26.084,-1495.58612533,-1504.5425612871,-1512.8401127941,-1394.567216474 -gdb_14285,CC1C2OC(=N)OC12,3.84383,1.88575,1.80854,4.0771,61.57,-0.2477,0.0534,0.3011,796.8339,0.119545,-399.797963,-399.791102,-399.790158,-399.829164,25.742,-1474.127200057,-1483.153289513,-1491.4508410201,-1373.070640661 -gdb_14286,CC1C2OC(=O)OC12,3.90335,1.88644,1.80959,4.8828,56.64,-0.2834,0.0373,0.3207,779.0398,0.107654,-419.706575,-419.699914,-419.698969,-419.737665,24.542,-1429.0513460601,-1437.314384572,-1445.018312565,-1334.662697298 -gdb_14287,CN1C2CC(=O)CC12,3.51113,1.78213,1.76142,1.5845,67.48,-0.234,-0.0217,0.2123,840.3654,0.142469,-363.862195,-363.854938,-363.853994,-363.893694,27.705,-1650.766590994,-1661.321919883,-1670.8054634,-1536.78209118 -gdb_14288,OC1C2CC(=N)OC12,3.74621,1.87648,1.8281,3.2222,61.36,-0.2462,0.0281,0.2743,787.5329,0.119831,-399.793451,-399.78657,-399.785626,-399.824576,26.175,-1471.2958794491,-1480.309418725,-1488.606970232,-1370.1916293691 -gdb_14289,OC1C2CC(=O)CC12,3.4637,1.85159,1.80842,3.5597,63.56,-0.2357,-0.0075,0.2282,809.8996,0.130993,-383.754563,-383.747571,-383.746627,-383.785764,27.126,-1595.4974808011,-1605.330546831,-1614.221094343,-1488.063547438 -gdb_14290,OC1C2CC(=O)NC12,3.83728,1.77683,1.73446,3.454,60.32,-0.2434,0.0238,0.2672,804.6424,0.119963,-399.820804,-399.813788,-399.812844,-399.852109,26.702,-1488.4601331261,-1497.3889586871,-1505.686510194,-1387.468834666 -gdb_14291,OC1C2CC(=O)OC12,3.777,1.89285,1.84274,3.9755,56.49,-0.2658,0.0121,0.278,766.283,0.107761,-419.696963,-419.690317,-419.689373,-419.727848,25.137,-1423.019729552,-1431.2921806991,-1438.996736201,-1328.5024414451 -gdb_14292,OC1C2NC(=O)NC12,3.98177,1.84412,1.7895,3.639,56.67,-0.2332,0.0529,0.2861,771.1828,0.108945,-415.876385,-415.86962,-415.868676,-415.907102,26.122,-1374.7335395111,-1382.930689578,-1390.63524508,-1279.750639726 -gdb_14293,OC1C2NC(=O)OC12,3.87983,1.97306,1.89062,4.2551,52.96,-0.2534,0.0402,0.2936,735.0302,0.096564,-435.752968,-435.746386,-435.745442,-435.783755,24.609,-1309.559199753,-1316.982631223,-1324.09419072,-1221.357789731 -gdb_14294,OC1C2OC(=N)OC12,3.94635,1.97932,1.90844,3.7788,54.41,-0.2494,0.0441,0.2935,736.3144,0.095712,-435.716645,-435.709987,-435.709043,-435.747762,24.509,-1286.7661903461,-1294.141931132,-1301.2534906291,-1198.771858294 -gdb_14295,OC1C2OC(=O)OC12,4.00898,1.98115,1.91201,5.1769,49.67,-0.2807,0.0357,0.3163,718.6984,0.084067,-455.624796,-455.618532,-455.617588,-455.655336,23.167,-1241.4010547001,-1248.135481288,-1254.6540447801,-1159.782214088 -gdb_14296,CC1=CC2C(O)C2C1,3.68527,1.67866,1.63205,1.744,73.06,-0.2191,0.0153,0.2345,898.6199,0.154321,-347.803892,-347.796412,-347.795468,-347.835193,29.368,-1762.7851051111,-1774.089679746,-1784.166219268,-1642.2989845481 -gdb_14297,CC1=NC2C(O)C2O1,3.89544,1.88535,1.80391,0.5423,60.94,-0.2371,0.0181,0.2552,798.5172,0.118743,-399.794369,-399.787032,-399.786087,-399.825988,26.88,-1471.871932711,-1480.599327883,-1488.896251881,-1371.077672077 -gdb_14298,CC1C2CC(C)=CC12,3.56347,1.62172,1.56722,0.2547,80.59,-0.2143,0.0281,0.2424,960.6781,0.177698,-311.879572,-311.871678,-311.870734,-311.911298,30.823,-1946.60821908,-1959.430737986,-1970.693269518,-1813.273851742 -gdb_14299,CC1C2OC(C)=NC12,3.78304,1.80243,1.71312,1.1684,68.2,-0.2331,0.0236,0.2567,860.6213,0.142447,-363.872759,-363.865197,-363.864253,-363.904531,28.146,-1657.39559607,-1667.759534714,-1677.243078231,-1543.582406213 -gdb_14300,CC1C2OC(N)=NC12,3.81932,1.84144,1.75771,1.4386,64.74,-0.2154,0.0536,0.269,824.2292,0.132073,-379.928065,-379.92085,-379.919906,-379.9593,27.675,-1543.4964374801,-1553.188941494,-1562.0794890061,-1435.723649257 -gdb_14301,NC1=NC2C(O)C2O1,3.96281,1.91895,1.84404,2.1425,57.39,-0.2216,0.0446,0.2662,763.4485,0.108633,-415.849796,-415.843034,-415.84209,-415.880394,26.261,-1358.04870271,-1366.247735304,-1373.952290806,-1262.991129354 -gdb_14302,NC1C2OC(N)=NC12,3.88863,1.90325,1.82602,2.5745,60.63,-0.2229,0.0464,0.2693,783.3351,0.121277,-395.971644,-395.964541,-395.963597,-396.002824,27.175,-1422.2384808471,-1431.112085616,-1439.409637123,-1320.808553596 -gdb_14303,CC1C2CC(C)CC12,3.36049,1.54393,1.50147,0.1618,81.03,-0.254,0.0767,0.3307,1014.4169,0.201904,-313.077716,-313.069599,-313.068655,-313.109955,32.031,-2070.602742462,-2085.062432349,-2097.510955891,-1924.2193254691 -gdb_14304,CC1C2CC(C)OC12,3.43575,1.6967,1.60458,1.3035,74.38,-0.2323,0.0828,0.3152,938.1309,0.177647,-349.002232,-348.994309,-348.993365,-349.034268,30.57,-1886.902620257,-1899.7063138931,-1910.968845425,-1753.5067570371 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-gdb_14361,C1N2CC11CC=CC21,4.34504,2.22735,1.92679,2.1537,73.18,-0.2167,0.004,0.2207,747.8848,0.145117,-326.623791,-326.618098,-326.617154,-326.653107,24.416,-1637.841788121,-1649.379168595,-1658.862712112,-1522.743459832 -gdb_14362,C1C2CC11CCCC21,3.87615,2.091,1.80812,0.285,78.54,-0.2612,0.0871,0.3483,828.6408,0.180677,-311.814642,-311.808256,-311.807312,-311.845086,26.829,-1905.86405971,-1919.632862188,-1930.89539372,-1771.725225834 -gdb_14363,C1C2CC11CCOC21,4.07941,2.1822,1.89968,1.5273,71.46,-0.2471,0.0914,0.3384,773.4394,0.156638,-347.734499,-347.728391,-347.727447,-347.764559,25.242,-1719.2403730741,-1731.4058900571,-1741.482429579,-1597.9755138421 -gdb_14364,C1C2CC11COCC21,4.11976,2.11769,1.85842,1.6221,71.57,-0.2414,0.0942,0.3356,780.3068,0.156899,-347.729632,-347.723537,-347.722593,-347.75974,25.107,-1716.186286771,-1728.3599613711,-1738.436500893,-1594.9515479711 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-gdb_14369,C1C2OC11COCC21,4.22639,2.14875,1.88435,1.3873,64.11,-0.2446,0.0663,0.3109,742.6508,0.131929,-383.63294,-383.626897,-383.625953,-383.663029,24.332,-1519.1779536941,-1529.606525765,-1538.497073277,-1411.046230323 -gdb_14370,C1N2CC11COCC21,4.25048,2.14391,1.87491,1.3466,67.95,-0.228,0.0658,0.2938,758.0481,0.145097,-363.748452,-363.742449,-363.741504,-363.778443,24.476,-1579.391834807,-1590.7340599821,-1600.21697599,-1464.461051421 -gdb_14371,C1N2CC11OCCC21,4.19089,2.16981,1.87922,1.2773,67.82,-0.2365,0.0603,0.2968,761.1501,0.144868,-363.754458,-363.748427,-363.747483,-363.784579,24.702,-1583.160653861,-1594.485308784,-1603.968852301,-1468.311446645 -gdb_14372,C1CC23CC(C2)CC13,3.69363,2.23829,1.88902,0.0236,78.74,-0.2567,0.0937,0.3504,806.0854,0.180891,-311.825974,-311.819898,-311.818954,-311.855592,26.663,-1912.974991698,-1926.9383219661,-1938.200853498,-1778.317835388 -gdb_14373,C1CC23CC(C2)OC13,3.83598,2.31769,1.96578,1.6011,71.33,-0.2369,0.0816,0.3185,758.1967,0.156628,-347.740756,-347.734911,-347.733967,-347.770209,25.351,-1723.166696887,-1735.4972487371,-1745.573788259,-1601.5209396921 -gdb_14374,C1CC23CC(CC12)O3,3.80258,2.36937,1.97052,1.5045,71.28,-0.2351,0.086,0.3211,757.517,0.156473,-347.753949,-347.748004,-347.74706,-347.78351,25.5,-1731.445423124,-1743.713224074,-1753.789763596,-1609.867436901 -gdb_14375,C1OC23CC(C2)CC13,3.80424,2.30049,1.94116,1.8627,70.85,-0.2412,0.083,0.3242,761.1835,0.157054,-347.73977,-347.73395,-347.733005,-347.769239,25.101,-1722.5479730131,-1734.894212588,-1744.970124601,-1600.912255962 -gdb_14376,C1OC23CC(C2)OC13,3.94723,2.37985,2.01994,0.8161,63.73,-0.2442,0.0559,0.3002,714.4212,0.132493,-383.650011,-383.644394,-383.643449,-383.679336,23.886,-1529.8901598331,-1540.586050738,-1549.475970741,-1421.279019586 -gdb_14377,C1OC23CN(C2)CC13,4.01861,2.29007,1.95508,1.3277,67.17,-0.2356,0.0749,0.3105,739.3969,0.145501,-363.764228,-363.758512,-363.757568,-363.793649,24.275,-1589.291416791,-1600.813737049,-1610.297280566,-1474.002953275 -gdb_14378,C1OC2CC3CC12C3,3.84016,2.29011,1.9408,1.8262,71.27,-0.2452,0.0802,0.3254,760.6954,0.156913,-347.73793,-347.732071,-347.731127,-347.767458,25.057,-1721.393356453,-1733.715123177,-1743.791662699,-1599.794662433 -gdb_14379,C1OC2CC3CC12O3,3.96617,2.34357,1.98358,1.0449,63.82,-0.2473,0.0544,0.3017,721.3735,0.132299,-383.64599,-383.640243,-383.639299,-383.675471,24.061,-1527.366946144,-1537.981260879,-1546.871808391,-1418.8536973011 -gdb_14380,CC1(C)C2C3C1CN23,3.63587,2.14463,1.84838,1.7976,73.69,-0.2342,0.0818,0.3159,816.4399,0.165871,-327.861876,-327.85469,-327.853745,-327.892587,29.075,-1786.899648472,-1799.2772634971,-1809.946171515,-1659.3057334661 -gdb_14381,CC1(C)C2C3CC1C23,3.53374,2.12636,1.83073,0.2526,77.56,-0.244,0.0926,0.3367,838.4598,0.177471,-311.824487,-311.817188,-311.816244,-311.855235,29.992,-1912.041885815,-1925.237772576,-1936.500304108,-1778.093814675 -gdb_14382,CC1(C)C2C3CC1N23,3.62394,2.14803,1.84138,1.6857,73.64,-0.2387,0.0814,0.3202,819.1964,0.16618,-327.874608,-327.867411,-327.866467,-327.905332,28.985,-1794.8890930601,-1807.2598054861,-1817.929341013,-1667.303335671 -gdb_14383,CC1(C)C2C3OC1C23,3.62633,2.21412,1.87391,1.6937,69.86,-0.2276,0.083,0.3106,793.1503,0.153219,-347.739658,-347.73258,-347.731636,-347.77026,28.603,-1722.4776920051,-1734.0345252581,-1744.11106478,-1601.5529426511 -gdb_14384,CC1(C)C2CC3C2N13,3.58641,2.21375,1.90575,1.571,73.87,-0.2331,0.0908,0.3239,805.1409,0.165864,-327.866526,-327.85937,-327.858426,-327.897183,29.091,-1789.8175653221,-1802.2140056171,-1812.883541144,-1662.18976483 -gdb_14385,CC1(O)C2C3C1CN23,3.78927,2.18832,1.90271,3.0832,66.71,-0.2343,0.0673,0.3016,769.0373,0.142393,-363.793578,-363.78672,-363.785776,-363.823939,27.805,-1607.7088059411,-1618.514510921,-1627.998054438,-1493.010200885 -gdb_14386,CC1(O)C2C3CC1C23,3.65222,2.1528,1.85728,1.1553,70.43,-0.2418,0.0787,0.3205,795.4208,0.15387,-347.750862,-347.743839,-347.742895,-347.781361,28.827,-1729.508302841,-1741.099649089,-1751.176188611,-1608.51892006 -gdb_14387,CC1(O)C2C3CC1N23,3.75088,2.1734,1.86902,2.8132,66.61,-0.2395,0.0705,0.31,776.442,0.14234,-363.798519,-363.791552,-363.790607,-363.82905,27.91,-1610.8093279101,-1621.546634409,-1631.029550417,-1496.217399384 -gdb_14388,CC1(O)C2C3OC1C23,3.74343,2.24359,1.90328,0.6072,62.76,-0.2267,0.0722,0.2989,750.1497,0.129627,-383.664992,-383.658201,-383.657257,-383.69534,27.4,-1539.290872162,-1549.250067501,-1558.140615013,-1431.321673622 -gdb_14389,CC1(C)C2C3CC3C12,3.97118,1.82804,1.55364,0.2117,78,-0.2025,0.0776,0.2801,911.1307,0.176926,-311.790617,-311.782979,-311.782035,-311.821921,31.025,-1890.788155985,-1903.7713171951,-1915.033848727,-1757.188979849 -gdb_14390,CC1(C)C2C3CC3N12,4.07337,1.89369,1.60078,1.3819,74.77,-0.2128,0.0641,0.2769,878.42,0.165171,-327.831774,-327.824293,-327.823349,-327.862863,30.189,-1768.010372554,-1780.2028724241,-1790.872407951,-1640.6536559501 -gdb_14391,CC1(C)C2C3CN3C12,4.04368,1.86338,1.57991,1.665,74.79,-0.2166,0.0645,0.2812,884.0899,0.165248,-327.829445,-327.821944,-327.820999,-327.860581,30.08,-1766.5489040931,-1778.728853783,-1789.397761801,-1639.2216804121 -gdb_14392,CC1(C)C2C3NC3C12,4.01862,1.89726,1.60434,1.6466,74.67,-0.2021,0.0711,0.2732,875.5002,0.164853,-327.832549,-327.824869,-327.823925,-327.864361,30.392,-1768.496692029,-1780.564317608,-1791.233853135,-1641.593664432 -gdb_14393,CC1(C)C2C3OC3C12,4.06994,1.93272,1.63595,1.7477,70.5,-0.2265,0.056,0.2825,849.2152,0.152115,-347.719379,-347.711766,-347.710822,-347.75138,29.625,-1709.7524369941,-1720.9735529321,-1731.050092454,-1589.705572731 -gdb_14394,CC1(O)C2C3CC3C12,4.05734,1.85238,1.57641,1.2739,70.71,-0.2061,0.0718,0.2779,863.1466,0.152711,-347.715781,-347.70824,-347.707296,-347.747237,30.119,-1707.494659612,-1718.760956198,-1728.83749572,-1587.105802944 -gdb_14395,CC1(O)C2C3CN3C12,4.14374,1.88319,1.60122,1.5226,67.57,-0.2211,0.0612,0.2823,837.5976,0.141219,-363.754165,-363.746852,-363.745908,-363.785194,29.071,-1582.9767937241,-1593.496982109,-1602.980525626,-1468.69736468 -gdb_14396,CC1(O)C2C3NC3C12,4.16056,1.87702,1.60267,1.8498,68.04,-0.2062,0.0667,0.2729,837.9686,0.141136,-363.759509,-363.752219,-363.751275,-363.790335,29.393,-1586.33020182,-1596.864822912,-1606.348366429,-1471.923388449 -gdb_14397,CC1(O)C2C3OC3C12,4.20475,1.90966,1.63098,1.3089,63.87,-0.2288,0.0526,0.2815,812.7061,0.128439,-383.645672,-383.63849,-383.637546,-383.676435,28.615,-1527.167398282,-1536.881237602,-1545.771785114,-1419.458615977 -gdb_14398,CC12CC3CC1CC23,3.2066,2.48862,1.99648,0.1538,77.98,-0.2598,0.0962,0.356,795.4911,0.179913,-311.846319,-311.839871,-311.838927,-311.876272,27.542,-1925.741662303,-1939.4715592231,-1950.734090755,-1791.294721508 -gdb_14399,CC12CC3CC1OC23,3.32322,2.53397,2.01582,1.6106,70.38,-0.2372,0.0885,0.3258,759.375,0.155787,-347.769256,-347.762998,-347.762054,-347.799132,26.183,-1741.050703387,-1753.12209402,-1763.198633542,-1619.670382499 -gdb_14400,CC12CC3OC1CC23,3.33231,2.54411,2.03571,1.6855,70.75,-0.2362,0.0959,0.3321,755.191,0.155507,-347.767245,-347.760949,-347.760005,-347.797142,26.333,-1739.788782788,-1751.836328079,-1761.912867601,-1618.4216395891 -gdb_14401,CC12NC3CC1OC23,3.37682,2.576,2.049,1.1974,66.82,-0.2272,0.0756,0.3028,736.475,0.144249,-363.807191,-363.801027,-363.800083,-363.837027,25.573,-1616.251085958,-1627.492282184,-1636.975825701,-1501.223038677 -gdb_14402,CC12OC3CC1CC23,3.30256,2.56333,2.06131,1.4821,70.36,-0.235,0.0974,0.3324,753.3333,0.155706,-347.772909,-347.766636,-347.765692,-347.802799,26.257,-1743.3429937641,-1755.404971762,-1765.481511284,-1621.971458002 -gdb_14403,CC12OC3CC1NC23,3.37302,2.59154,2.07547,1.3026,66.97,-0.2308,0.0808,0.3115,733.1595,0.144316,-363.815067,-363.808916,-363.807972,-363.844894,25.51,-1621.1933468421,-1632.442700685,-1641.926244202,-1506.15965198 -gdb_14404,CC12OC3CC1OC23,3.43116,2.59537,2.07648,0.2653,63.09,-0.2417,0.0756,0.3173,718.7441,0.131392,-383.693694,-383.687604,-383.68666,-383.723514,24.925,-1557.3016354801,-1567.700714628,-1576.59126214,-1449.001112188 -gdb_14405,OC12CC3CC1CC23,3.24476,2.56828,2.04426,1.2665,70.51,-0.2495,0.0796,0.3291,747.4603,0.156366,-347.771502,-347.765318,-347.764374,-347.801216,26.404,-1742.460088601,-1754.5779149,-1764.6544544219,-1620.978111255 -gdb_14406,OC12CC3CC1OC23,3.36645,2.5986,2.05643,2.5401,62.99,-0.2398,0.0697,0.3095,713.6155,0.132063,-383.691479,-383.685436,-383.684492,-383.721196,25.112,-1555.9117030451,-1566.340275116,-1575.230822628,-1447.546546326 -gdb_14407,OC12CC3OC1CC23,3.37103,2.62738,2.08408,0.9421,63.35,-0.2318,0.0691,0.3009,707.5328,0.131966,-383.691122,-383.685111,-383.684167,-383.72075,25.159,-1555.6876823321,-1566.136334691,-1575.026882203,-1447.266677312 -gdb_14408,OC12CN3CC1CC23,3.34912,2.6056,2.07578,2.1838,66.87,-0.2215,0.0718,0.2933,723.6644,0.144712,-363.798188,-363.792114,-363.79117,-363.827849,25.593,-1610.601622431,-1621.8992944671,-1631.382837984,-1495.4637610751 -gdb_14409,CC12C3CC1C(=O)C23,3.33123,2.14633,1.75537,3.7188,68.89,-0.2325,0.0106,0.2431,806.0646,0.130989,-346.580539,-346.573799,-346.572855,-346.611253,26.301,-1622.971707348,-1632.9635331551,-1641.854080667,-1515.488200774 -gdb_14410,CC12C3CC1C(=O)N23,3.37519,2.26867,1.81746,4.4146,64.85,-0.2451,0.0044,0.2495,772.785,0.119183,-362.628566,-362.621937,-362.620993,-362.659198,25.507,-1504.504910747,-1513.6772098001,-1521.974761307,-1403.3473224021 -gdb_14411,CC12C3CN1C(=O)C23,3.59441,2.16512,1.83574,4.3826,65.11,-0.2424,0.0021,0.2445,771.0559,0.119201,-362.619244,-362.612622,-362.611678,-362.6499,25.442,-1498.655271849,-1507.831963465,-1516.129514972,-1397.5127437201 -gdb_14412,CC12C3N1CC2C3=O,3.60622,2.10294,1.77691,2.7751,65.22,-0.2339,-0.0067,0.2272,784.1409,0.119159,-362.616481,-362.609874,-362.60893,-362.647074,25.478,-1496.921464482,-1506.107568733,-1514.40512024,-1395.739403286 -gdb_14413,CC12C3NC1C(=O)C23,3.37672,2.17501,1.77046,2.9309,65.19,-0.2196,0.0016,0.2212,784.5822,0.119573,-362.615364,-362.608739,-362.607795,-362.646035,25.558,-1496.220536929,-1505.3953460181,-1513.692897525,-1395.087421435 -gdb_14414,CC12C3OC1C(=O)C23,3.39024,2.19878,1.7733,3.9378,61.32,-0.228,-0.0038,0.2242,770.1306,0.106485,-382.487298,-382.480736,-382.479792,-382.517945,25.042,-1428.1289078301,-1436.454697242,-1444.159252744,-1333.718296253 -gdb_14415,OC12C3CC1C(=O)C23,3.48114,2.14363,1.77183,2.3496,61.36,-0.2373,0.0034,0.2407,760.6816,0.107247,-382.497588,-382.491194,-382.49025,-382.527926,25.184,-1434.5859754401,-1443.0171863641,-1450.721741866,-1339.9814635821 -gdb_14416,OC12C3NC1C(=O)C23,3.49121,2.1974,1.79361,3.2723,57.68,-0.2249,-0.0056,0.2193,738.2544,0.095949,-398.532115,-398.525913,-398.524969,-398.562314,24.291,-1307.647807339,-1315.3103197381,-1322.421879235,-1219.333445697 -gdb_14417,CC12C3C(O)C1CN23,3.15571,2.24606,1.74778,2.3173,67.71,-0.2293,0.0686,0.2979,814.1869,0.142527,-363.792067,-363.784957,-363.784013,-363.822938,27.852,-1606.760639842,-1617.4082125541,-1626.891756071,-1492.3820643761 -gdb_14418,CC12C3CC1C(O)C23,2.98961,2.23829,1.70729,1.9687,71.23,-0.2384,0.0755,0.314,840.8031,0.154337,-347.753533,-347.746324,-347.745379,-347.78445,28.696,-1731.1843793801,-1742.6590089541,-1752.734920967,-1610.4572953611 -gdb_14419,CC12C3OC1C(O)C23,2.99593,2.3538,1.74533,0.9207,63.75,-0.226,0.0708,0.2968,798.4995,0.130032,-383.664646,-383.657634,-383.65669,-383.695511,27.285,-1539.0737540481,-1548.894269898,-1557.7848174101,-1431.428977661 -gdb_14420,CC1C2C3CC1C23C,3.8862,1.795,1.61697,0.462,78.82,-0.2326,0.0992,0.3318,914.8539,0.177797,-311.829314,-311.821772,-311.820828,-311.860556,29.968,-1915.070871758,-1928.1142738321,-1939.376805364,-1781.432790064 -gdb_14421,CC1C2C3CC1C23O,3.94066,1.8298,1.63723,1.1866,71.06,-0.2307,0.0745,0.3052,863.7455,0.154311,-347.748141,-347.741007,-347.740063,-347.778937,28.727,-1727.800850852,-1739.3225436011,-1749.399083123,-1606.997838244 -gdb_14422,CC1C2C3OC1C23C,4.13032,1.82181,1.64377,1.8782,71.23,-0.2251,0.0831,0.3083,874.3057,0.153527,-347.744848,-347.737515,-347.736571,-347.775966,28.591,-1725.734463715,-1737.131282173,-1747.207821695,-1605.133509005 -gdb_14423,CC1C2C3OC1C23O,4.18441,1.85954,1.66476,0.871,63.62,-0.2282,0.0676,0.2958,822.7974,0.13009,-383.664334,-383.657449,-383.656504,-383.694969,27.265,-1538.8779712401,-1548.778180733,-1557.668100736,-1431.0888677831 -gdb_14424,CC1C2CC3N1C23C,3.88661,1.89419,1.6811,1.6097,75.01,-0.229,0.097,0.326,876.7714,0.166025,-327.872379,-327.864954,-327.86401,-327.903526,29.194,-1793.4903754991,-1805.7180158731,-1816.3875514,-1666.1700544171 -gdb_14425,CC1C2N3CC1C23C,4.15526,1.78995,1.64033,1.7774,74.98,-0.2302,0.0935,0.3238,891.3282,0.166026,-327.869864,-327.862418,-327.861474,-327.901054,29.178,-1791.912190364,-1804.126653049,-1814.796188576,-1664.618852169 -gdb_14426,CN1C2C3CC1C23C,3.99766,1.8759,1.682,0.7427,75.69,-0.2025,0.0948,0.2974,875.5479,0.165861,-327.86004,-327.852644,-327.8517,-327.891128,29.171,-1785.747541948,-1797.993380083,-1808.66291561,-1658.390197835 -gdb_14427,OC1C2C3CC1C23O,4.02538,1.87614,1.68085,1.8581,63.92,-0.2322,0.0703,0.3026,808.0019,0.130954,-383.676521,-383.669711,-383.668767,-383.706998,27.377,-1546.525423423,-1556.472696091,-1565.363243603,-1438.6371735441 -gdb_14428,OC1C2C3NC1C23O,4.18897,1.89554,1.69656,3.4907,59.83,-0.2214,0.0635,0.285,783.5503,0.120209,-399.713995,-399.707598,-399.706654,-399.744144,26.04,-1421.436524345,-1430.7537779771,-1439.051329484,-1319.7198254811 -gdb_14429,OC1C2C3OC1C23O,4.30131,1.90528,1.70994,2.2999,55.97,-0.2379,0.0611,0.299,766.2542,0.1072,-419.59443,-419.588083,-419.587139,-419.624579,25.458,-1358.6793492551,-1367.139425593,-1374.843981095,-1263.700214524 -gdb_14430,CC12CC3=CCC1C23,4.02027,2.17778,1.74421,1.1013,78.92,-0.2043,-0.0273,0.177,810.2867,0.154345,-310.572017,-310.565318,-310.564374,-310.602236,27.473,-1753.957308499,-1765.752595172,-1775.829134694,-1633.0482468701 -gdb_14431,CC12OC3=NCC1C23,4.44389,2.20421,1.799,3.9003,66.31,-0.2144,-0.0514,0.163,751.6928,0.117404,-362.52919,-362.52259,-362.521646,-362.559429,26.026,-1442.1455763631,-1451.336073177,-1459.633624684,-1340.741376981 -gdb_14432,OC12CC3=CCC1C23,4.0939,2.22436,1.76845,1.7355,71.35,-0.2085,-0.0326,0.1759,762.0142,0.130822,-346.495969,-346.489638,-346.488694,-346.525808,26.247,-1569.903271218,-1580.151748206,-1589.042295718,-1461.870694269 -gdb_14433,CC12CC3C=CC1C23,4.18951,2.12025,1.79656,0.5223,75.81,-0.2144,0.0204,0.2347,802.0851,0.155613,-310.645933,-310.63948,-310.638536,-310.675937,26.907,-1800.340263743,-1812.28991763,-1822.366457152,-1679.296287679 -gdb_14434,CC12CC3C=CC1N23,4.37507,2.17542,1.82395,1.7115,71.71,-0.2085,0.005,0.2136,776.5164,0.143961,-326.692281,-326.68589,-326.684945,-326.722306,26.091,-1680.819879531,-1691.919258723,-1701.402174731,-1566.1664551231 -gdb_14435,CC12OC3C=CC1C23,4.34657,2.20714,1.89551,1.4544,68.87,-0.2199,0.0035,0.2235,751.8428,0.131143,-346.565027,-346.558752,-346.557808,-346.594924,25.723,-1613.23778774,-1623.521405232,-1632.411952744,-1505.241606313 -gdb_14436,OC12CC3C=CC1C23,4.26476,2.16474,1.8248,1.0338,68.04,-0.2113,0.0163,0.2275,752.6987,0.131955,-346.568449,-346.562282,-346.561338,-346.598177,25.808,-1615.385123538,-1625.736512002,-1634.627059514,-1507.28289309 -gdb_14437,OC12CN3C=NC1C23,4.46467,2.27834,1.92145,1.4851,59.67,-0.2248,-0.0101,0.2147,697.644,0.108704,-378.655314,-378.64942,-378.648476,-378.684899,23.824,-1372.685350135,-1381.4296880501,-1389.134243552,-1277.248133834 -gdb_14438,CC12CC3CCC1C23,3.97806,1.98469,1.71046,0.1874,77.86,-0.2429,0.0934,0.3363,861.6046,0.179579,-311.862091,-311.855226,-311.854282,-311.892552,28.328,-1935.6387342511,-1949.1069599181,-1960.36949145,-1801.5105680281 -gdb_14439,CC12CC3COC1C23,4.15636,2.04311,1.76688,1.5921,70.78,-0.2215,0.0988,0.3203,813.4183,0.155483,-347.779219,-347.772602,-347.771658,-347.809531,26.777,-1747.3025755541,-1759.1486904561,-1769.225229978,-1626.1958485901 -gdb_14440,CC12CC3OCC1C23,4.21159,2.01331,1.74489,1.7531,70.62,-0.2351,0.0941,0.3291,816.0808,0.15555,-347.781856,-347.77525,-347.774306,-347.812151,26.785,-1748.957316787,-1760.8103342881,-1770.88687381,-1627.83992217 -gdb_14441,CC12OC3CCC1C23,4.13738,2.06999,1.80557,1.554,70.56,-0.2189,0.0901,0.309,808.6109,0.155317,-347.783392,-347.776729,-347.775785,-347.813755,26.961,-1749.921170611,-1761.738420099,-1771.814959621,-1628.846446606 -gdb_14442,CC12OC3COC1C23,4.31008,2.13077,1.85464,2.0244,63.65,-0.2134,0.0808,0.2941,763.505,0.131061,-383.695467,-383.689075,-383.688131,-383.725636,25.412,-1558.4142089371,-1568.623780367,-1577.514327879,-1450.332686286 -gdb_14443,OC12CC3CCC1C23,4.0382,2.02315,1.73537,1.2243,70.16,-0.2421,0.0828,0.3249,811.3083,0.155949,-347.785157,-347.778579,-347.777635,-347.815352,27.208,-1751.0287239961,-1762.899311749,-1772.975851271,-1629.848578479 -gdb_14444,OC12CC3COC1C23,4.22132,2.08408,1.7931,0.6499,63.04,-0.2208,0.0792,0.3,763.3759,0.131899,-383.701942,-383.695646,-383.694702,-383.731939,25.61,-1562.477329712,-1572.747142006,-1581.637689518,-1454.2878755131 -gdb_14445,OC12CC3OCC1C23,4.27964,2.05414,1.7714,1.4936,63.1,-0.2395,0.0767,0.3163,765.8083,0.131886,-383.704275,-383.697963,-383.697018,-383.734296,25.658,-1563.941308209,-1574.2010803591,-1583.091000362,-1455.766914226 -gdb_14446,OC12CN3CCC1C23,4.18325,2.08024,1.77859,2.2999,66.65,-0.2155,0.0756,0.2911,781.373,0.144401,-363.815459,-363.80909,-363.808146,-363.845466,26.215,-1621.43933037,-1632.5518872511,-1642.035430768,-1506.518587128 -gdb_14447,CC12CC3C1C=CC23,3.31404,2.48559,2.00494,0.2579,75.93,-0.217,0.0093,0.2263,768.6541,0.15525,-310.621228,-310.614857,-310.613913,-310.651127,26.773,-1784.837653898,-1796.838763523,-1806.915303045,-1663.727789389 -gdb_14448,CC12CN3C1C=CC23,3.37732,2.51743,2.022,1.9294,71.88,-0.2125,-0.0047,0.2077,750.0301,0.143562,-326.649581,-326.643277,-326.642333,-326.679486,26.059,-1654.025245231,-1665.179217706,-1674.662761223,-1539.296519743 -gdb_14449,CC12OC3C1C=CC23,3.58145,2.39753,2.02366,1.7042,68.14,-0.2262,-0.0038,0.2224,736.5806,0.130521,-346.534735,-346.528433,-346.527488,-346.564667,25.856,-1594.229285112,-1604.495959861,-1613.385879864,-1486.2550665 -gdb_14450,OC12CC3C1C=CC23,3.46201,2.48975,2.04602,1.3924,68.54,-0.2168,0.0103,0.2271,724.9686,0.131706,-346.548391,-346.542255,-346.541311,-346.578123,25.605,-1602.798548016,-1613.1693892591,-1622.059936771,-1494.6988276041 -gdb_14451,OC12CN3C1C=CC23,3.52366,2.52699,2.06621,1.7012,64.94,-0.2241,-0.0051,0.219,705.5287,0.120059,-362.579413,-362.573369,-362.572425,-362.609118,24.811,-1473.66096087,-1483.2003526881,-1491.497904195,-1371.921671682 -gdb_14452,CC12CC3C1CCC23,3.12815,2.34013,1.93213,0.2163,78.48,-0.2748,0.0914,0.3662,821.3929,0.179413,-311.84728,-311.840487,-311.839543,-311.877724,27.996,-1926.344698452,-1939.8581047671,-1951.120636299,-1792.205864576 -gdb_14453,CC12CC3C1COC23,3.24161,2.43117,1.96556,1.4978,71.1,-0.2318,0.0993,0.3311,776.6323,0.155431,-347.767619,-347.761095,-347.760151,-347.797871,26.484,-1740.0234711541,-1751.9279443931,-1762.004483915,-1618.87909365 -gdb_14454,CC12CN3C1CCC23,3.1927,2.36384,1.9468,1.8549,74.69,-0.2215,0.0876,0.309,802.6825,0.16769,-327.87709,-327.870365,-327.869421,-327.907528,27.33,-1796.446570398,-1809.113467072,-1819.783002599,-1668.6813454351 -gdb_14455,CC12OC3C1CCC23,3.35938,2.25979,1.947,1.9992,70.64,-0.2219,0.0812,0.3031,789.8469,0.154909,-347.76041,-347.753727,-347.752783,-347.790854,26.987,-1735.499758773,-1747.304458081,-1757.380997603,-1614.475862997 -gdb_14456,CC12OC3C1COC23,3.49432,2.33494,1.97775,1.4223,63.54,-0.2326,0.0778,0.3104,746.1008,0.130805,-383.678074,-383.671675,-383.670731,-383.708299,25.457,-1547.4999449,-1557.705123767,-1566.595671279,-1439.453562753 -gdb_14457,OC12CC3C1CCC23,3.22612,2.37658,1.98252,1.2312,71.02,-0.2536,0.0806,0.3342,774.3151,0.156118,-347.774976,-347.768513,-347.767569,-347.805104,26.714,-1744.640054867,-1756.582806155,-1766.659345677,-1623.417866247 -gdb_14458,OC12CC3C1COC23,3.38109,2.44045,2.00517,0.819,63.44,-0.2303,0.072,0.3023,731.2433,0.132002,-383.694083,-383.687871,-383.686927,-383.724032,25.259,-1557.545736481,-1567.868259531,-1576.758807043,-1449.32616185 -gdb_14459,OC12CN3C1CCC23,3.28468,2.40403,1.99804,1.5978,67.57,-0.2393,0.0739,0.3132,755.2235,0.144446,-363.80735,-363.800971,-363.800026,-363.837447,25.979,-1616.350859889,-1627.45714168,-1636.940057688,-1501.486592457 -gdb_14460,CC12CC3CC1C2C3,3.63216,2.07051,2.04275,0.0443,77.25,-0.2496,0.0943,0.3439,812.7215,0.18061,-311.893299,-311.886819,-311.885874,-311.923318,27.506,-1955.222035123,-1968.9318517551,-1980.193755778,-1820.816509922 -gdb_14461,CC12CC3CC1C2O3,3.79827,2.1182,2.07867,1.4867,69.72,-0.2258,0.0988,0.3246,771.9361,0.156456,-347.810504,-347.80424,-347.803296,-347.840411,26.11,-1766.934194619,-1779.0018201981,-1789.07835972,-1645.5733265101 -gdb_14462,CC12CC3CC1N2C3,3.73252,2.13813,2.09024,1.5891,73.6,-0.2313,0.0917,0.323,784.5965,0.168927,-327.935598,-327.92924,-327.928296,-327.965552,26.645,-1833.1608669701,-1846.0580594471,-1856.727594974,-1705.0919276511 -gdb_14463,CC12CC3OC1C2O3,3.99016,2.15888,2.12808,1.9677,62.02,-0.2363,0.0943,0.3305,731.0124,0.132393,-383.730979,-383.724959,-383.724015,-383.760772,24.569,-1580.698308545,-1591.1413133231,-1600.031860835,-1472.38084251 -gdb_14464,CC12OC3CC1C2C3,3.72357,2.17401,2.15651,1.2828,69.92,-0.2265,0.0967,0.3232,762.942,0.156451,-347.81453,-347.808267,-347.807323,-347.844442,26.126,-1769.460545853,-1781.528798941,-1791.605338463,-1648.102815289 -gdb_14465,CC12OC3CC1C2O3,3.91426,2.22633,2.19336,1.7637,62.3,-0.2358,0.0986,0.3344,722.6692,0.132349,-383.735511,-383.729498,-383.728554,-383.765284,24.602,-1583.542179333,-1593.989576674,-1602.880124186,-1475.212163118 -gdb_14466,OC12CC3CC1C2C3,3.6797,2.11263,2.08899,1.3539,69.61,-0.2372,0.0824,0.3196,763.5809,0.157027,-347.813601,-347.807465,-347.806521,-347.843266,26.336,-1768.877589992,-1781.025536723,-1791.1020762449,-1647.364864705 -gdb_14467,OC12CC3CC1C2O3,3.84653,2.1624,2.12511,0.7075,62.07,-0.2197,0.0746,0.2942,723.076,0.132846,-383.729384,-383.723467,-383.722523,-383.758939,24.947,-1579.69743169,-1590.205069895,-1599.095617407,-1471.230618513 -gdb_14468,OC12CC3OC1C2O3,4.04301,2.20555,2.17697,1.9688,54.49,-0.2313,0.0636,0.2949,682.4552,0.108784,-419.64804,-419.642397,-419.641453,-419.677441,23.362,-1392.320106745,-1401.2219494191,-1408.926504921,-1296.871595282 -gdb_14469,CC12C3CC1(C)CC23,2.74579,2.29017,1.89943,0.4822,78.83,-0.2313,0.0893,0.3207,857.0734,0.177222,-311.83396,-311.826299,-311.825355,-311.865201,30.479,-1917.986278572,-1930.9550070751,-1942.217538607,-1784.3475693691 -gdb_14470,CC12C3CC1(C)CN23,2.85013,2.30365,1.90939,1.88,74.93,-0.2267,0.0831,0.3098,835.8198,0.165596,-327.874947,-327.867423,-327.866479,-327.906089,29.626,-1795.1018186111,-1807.267335594,-1817.936871121,-1667.7783599841 -gdb_14471,CC12C3CC1(C)OC23,2.87764,2.31918,1.92886,1.8201,71.3,-0.2226,0.0895,0.3121,818.5587,0.152973,-347.751496,-347.744054,-347.74311,-347.782613,29.168,-1729.906143547,-1741.2345635241,-1751.311103046,-1609.3045613281 -gdb_14472,CC12C3CC1(O)CC23,2.77734,2.36433,1.95112,0.7932,71.53,-0.2288,0.0769,0.3056,808.4765,0.153533,-347.759089,-347.751589,-347.750645,-347.7903,29.403,-1734.6708193841,-1745.9628438391,-1756.039383361,-1614.1282230111 -gdb_14473,CC12C3CC1(O)CN23,2.88256,2.37237,1.95971,1.9665,67.76,-0.2232,0.0685,0.2917,787.8071,0.141665,-363.799434,-363.791943,-363.790999,-363.830888,28.638,-1611.3834986451,-1621.7919904281,-1631.275533945,-1497.3707609261 -gdb_14474,CC12CC3C(C1)C23O,2.82003,2.30036,1.93306,1.2781,71.27,-0.2302,0.0688,0.299,812.5657,0.153792,-347.753118,-347.745842,-347.744897,-347.783967,29.221,-1730.923963145,-1742.356549616,-1752.432461629,-1610.1542085141 -gdb_14475,CC12CC3C(O1)C23O,2.97031,2.31507,1.95918,0.9698,63.91,-0.2257,0.0653,0.291,774.832,0.129504,-383.671161,-383.6641,-383.663156,-383.701916,27.881,-1543.161975183,-1552.9517430921,-1561.842290604,-1435.448172806 -gdb_14476,OC12C3CC1(O)CC23,2.86609,2.35946,1.98121,1.6692,63.96,-0.2284,0.0663,0.2947,765.3187,0.129994,-383.677101,-383.669975,-383.669031,-383.707925,28.174,-1546.8893786431,-1556.638358467,-1565.528905979,-1439.218874387 -gdb_14477,CC12CC3C(C1)C3C2,3.73859,2.08513,2.0851,0.0087,76.6,-0.2601,0.0837,0.3437,798.1118,0.180443,-311.892406,-311.885988,-311.885044,-311.92227,27.626,-1954.661669586,-1968.4103917761,-1979.672923308,-1820.1588804901 -gdb_14478,CC12CC3C(C1)C3O2,3.87253,2.19651,2.1694,1.3054,69.31,-0.2284,0.0858,0.3142,750.3562,0.156161,-347.813507,-347.807288,-347.806344,-347.843285,26.307,-1768.8186041461,-1780.9144676301,-1790.991007152,-1647.376787376 -gdb_14479,CC12CC3C(C1)N3C2,3.84901,2.1261,2.10031,1.7504,72.83,-0.2316,0.0791,0.3107,775.1709,0.168811,-327.932331,-327.926012,-327.925068,-327.962177,26.71,-1831.110795067,-1844.0324603951,-1854.701995922,-1702.9740847761 -gdb_14480,CC12CC3C(O1)C3O2,4.03814,2.29686,2.27482,1.4674,61.86,-0.2375,0.0862,0.3237,703.0686,0.132003,-383.737499,-383.731519,-383.730575,-383.767166,24.814,-1584.7896672251,-1595.2577723631,-1604.148319875,-1476.393135056 -gdb_14481,OC12CC3C(C1)C3C2,3.78941,2.13472,2.13064,1.3604,69.18,-0.2538,0.0723,0.3261,750.0304,0.156842,-347.815897,-347.809739,-347.808794,-347.845547,26.504,-1770.318350656,-1782.452492189,-1792.528404202,-1648.7962127341 -gdb_14482,OC12CC3C(C1)N3C2,3.89879,2.17578,2.14784,1.3437,65.47,-0.2286,0.064,0.2926,727.3397,0.145263,-363.854036,-363.848015,-363.84707,-363.883611,25.543,-1645.6467450631,-1656.9776750761,-1666.460591084,-1530.454917933 -gdb_14483,CC12C3C1C1(C)C2N31,4.88382,1.76498,1.71896,1.968,71.61,-0.2051,0.0746,0.2797,847.6219,0.141108,-326.61535,-326.608202,-326.607257,-326.646134,27.99,-1632.544984652,-1643.1693395311,-1652.652255539,-1518.3678395751 -gdb_14484,CC12C3C4C1C4(C)C23,4.56945,1.77107,1.69686,0.1618,75.73,-0.2131,0.0896,0.3028,868.6839,0.152654,-310.569375,-310.562106,-310.561162,-310.600216,28.943,-1752.299429721,-1763.7370362641,-1773.813575786,-1631.78067869 -gdb_14485,CC12C3C4C1C4(O)C23,4.70065,1.79103,1.71918,1.5072,67.99,-0.2152,0.0757,0.2909,817.8559,0.129104,-346.49057,-346.483695,-346.48275,-346.521001,27.714,-1566.515350127,-1576.4224622191,-1585.312382222,-1458.8542585061 -gdb_14486,CC12C3C4N1C2C34O,4.97223,1.79769,1.74772,0.8248,63.97,-0.2086,0.064,0.2726,795.2689,0.117634,-362.535608,-362.528888,-362.527944,-362.565953,26.664,-1446.1729291251,-1455.288124859,-1463.585676366,-1344.835245697 -gdb_14487,CC12C3C4N1C4(C)C23,4.48502,1.87952,1.7672,1.6868,71.66,-0.2074,0.075,0.2824,830.7978,0.140998,-326.618402,-326.611242,-326.610297,-326.649189,28.107,-1634.46014212,-1645.0769668911,-1654.559882899,-1520.28487957 -gdb_14488,OC12C3C4C1C4(O)C23,4.77789,1.82456,1.74637,1.285,60.51,-0.2208,0.0701,0.2908,766.4563,0.10555,-382.412281,-382.405805,-382.404861,-382.442299,26.47,-1381.0550651771,-1389.434820363,-1397.139375865,-1286.249750439 -gdb_14489,CC1(C#C)C2CC1C2,3.57193,1.99457,1.51929,0.5707,78.35,-0.2515,0.0486,0.3001,881.0532,0.153475,-310.582508,-310.575052,-310.574108,-310.61366,29.862,-1760.540505418,-1771.8607677781,-1781.9373073,-1640.216909686 -gdb_14490,CC1(C#C)C2CC1O2,3.63985,2.03335,1.53039,2.1179,70.97,-0.2435,0.0411,0.2846,847.4416,0.128623,-346.493412,-346.48601,-346.485066,-346.524595,28.914,-1568.298730705,-1577.8751455541,-1586.765693066,-1461.109525852 -gdb_14491,CC1(C#C)C2CN1C2,3.68198,2.04041,1.56013,1.6618,75.04,-0.229,0.0296,0.2586,851.2549,0.141719,-326.605629,-326.598258,-326.597314,-326.636776,29.094,-1626.4449696631,-1636.9293900351,-1646.412933552,-1512.4956103531 -gdb_14492,CC1(C#N)C2CC1C2,3.55741,2.03286,1.53916,4.0434,72.74,-0.2987,0.0296,0.3282,854.2972,0.143217,-326.691951,-326.684828,-326.683884,-326.722971,27.779,-1680.612801561,-1691.252844165,-1700.736387682,-1566.583748608 -gdb_14493,CC1(C#N)C2CC1N2,3.56512,2.06563,1.54497,3.7228,69.2,-0.256,0.0198,0.2758,834.9118,0.13168,-342.725609,-342.718537,-342.717592,-342.756637,27.174,-1553.129328139,-1562.9121934491,-1571.802113452,-1445.482669225 -gdb_14494,CC1(C#N)C2CC1O2,3.63349,2.07152,1.55137,5.1126,65.52,-0.2638,0.0206,0.2843,820.8687,0.118354,-362.601653,-362.594594,-362.59365,-362.632668,26.844,-1487.61676103,-1496.519231213,-1504.81678272,-1386.699508632 -gdb_14495,CC1(C#N)C2CN1C2,3.67018,2.07908,1.58066,4.2104,69.44,-0.2508,0.0093,0.2602,824.9967,0.131391,-342.712921,-342.705881,-342.704937,-342.743921,27.06,-1545.167493947,-1554.970439545,-1563.860987057,-1437.503264781 -gdb_14496,NC1(C#N)C2CC1C2,3.68151,2.03131,1.55838,2.9641,69.39,-0.2667,0.0267,0.2934,829.4869,0.132394,-342.739328,-342.732384,-342.73144,-342.770115,27.262,-1561.73812411,-1571.601310572,-1580.491858084,-1453.940235527 -gdb_14497,NC1(C#N)C2CC1N2,3.69995,2.05894,1.56341,2.8719,66.03,-0.2536,0.0173,0.271,810.3537,0.120792,-358.772998,-358.766098,-358.765154,-358.8038,26.676,-1434.262180796,-1443.263797401,-1451.561348908,-1332.851078815 -gdb_14498,NC1(C#N)C2CC1O2,3.75991,2.07096,1.57103,4.1935,62.21,-0.26,0.0179,0.2779,795.9314,0.107528,-378.648712,-378.641819,-378.640875,-378.679528,26.328,-1368.542535717,-1376.659992141,-1384.364547643,-1273.877782995 -gdb_14499,OC1(C#C)C2CC1C2,3.7837,2.00096,1.55055,1.1042,71.14,-0.253,0.0359,0.289,836.7539,0.129837,-346.511987,-346.504825,-346.503881,-346.542838,28.625,-1579.95471038,-1589.681727389,-1598.572274901,-1472.557172539 -gdb_14500,OC1(C#C)C2CC1N2,3.80645,2.02538,1.55479,1.978,67.76,-0.242,0.0259,0.2679,817.4227,0.118318,-362.547047,-362.539933,-362.538989,-362.577917,27.977,-1453.3510045761,-1462.218961764,-1470.516513271,-1352.342763373 -gdb_14501,OC1(C#C)C2CC1O2,3.87458,2.03128,1.55888,1.6106,64.05,-0.2465,0.0279,0.2744,804.0843,0.104911,-382.422336,-382.415175,-382.414231,-382.453308,27.706,-1387.364668172,-1395.314579693,-1403.019135195,-1293.1579970201 -gdb_14502,OC1(C#N)C2CC1C2,3.76771,2.03608,1.57063,3.2552,65.68,-0.2891,0.0167,0.3058,810.5929,0.119553,-362.6188,-362.612016,-362.611071,-362.649443,26.537,-1498.376657853,-1507.451693011,-1515.748617009,-1397.2259721071 -gdb_14503,OC1(C#N)C2CC1N2,3.78978,2.06147,1.57497,2.7288,62.45,-0.2612,0.0062,0.2674,791.7041,0.107927,-378.652497,-378.645751,-378.644807,-378.683159,25.939,-1370.917657282,-1379.127357529,-1386.831913031,-1276.156268174 -gdb_14504,OC1(C#N)C2CC1O2,3.86071,2.07036,1.58149,3.9633,58.75,-0.2684,0.0072,0.2756,777.6468,0.094629,-398.527697,-398.52094,-398.519996,-398.558397,25.617,-1304.875472577,-1312.189717481,-1319.301276978,-1216.875492944 -gdb_14505,CC1(C=O)C2CC1C2,3.27581,2.10136,1.57155,2.5407,72.36,-0.2437,-0.0216,0.2221,861.554,0.153447,-347.757642,-347.750164,-347.749219,-347.789329,28.629,-1733.762813861,-1745.068643514,-1755.144555527,-1613.518911772 -gdb_14506,CC1(C=O)C2CC1O2,4.00717,1.8421,1.47115,2.9103,65.19,-0.2349,-0.0279,0.207,858.6237,0.128987,-383.673563,-383.666217,-383.665273,-383.705173,27.649,-1544.6692518011,-1554.280179645,-1563.170727157,-1437.491969619 -gdb_14507,CC1(C=O)C2CN1C2,3.52609,2.04627,1.60272,1.9876,68.7,-0.24,-0.0283,0.2117,837.8766,0.141387,-363.781799,-363.7743,-363.773356,-363.813787,28.035,-1600.31737743,-1610.720849141,-1620.204392658,-1486.639729517 -gdb_14508,OC1(C=O)C2CC1C2,4.23214,1.83066,1.50462,2.355,66.13,-0.2604,-0.0419,0.2185,845.8051,0.130808,-383.693861,-383.687128,-383.686184,-383.724611,26.698,-1557.4064294831,-1567.402020344,-1576.292567856,-1449.689489561 -gdb_14509,OC1(C=O)C2CC1N2,3.35865,2.24133,1.58345,2.8348,61.55,-0.234,-0.0441,0.1899,797.3145,0.118166,-399.72183,-399.714588,-399.713643,-399.753948,26.965,-1426.3530573601,-1435.140065887,-1443.436989885,-1325.871923717 -gdb_14510,OC1(C=O)C2CC1O2,4.32343,1.86649,1.51758,1.3176,58.72,-0.2512,-0.0468,0.2044,809.0377,0.105955,-419.609318,-419.602682,-419.601737,-419.639994,25.674,-1368.021703247,-1376.300429484,-1384.004357477,-1273.373265759 -gdb_14511,CC1(CO)C2CC1C2,3.47218,1.77724,1.4716,1.4535,74.78,-0.2579,0.0701,0.328,935.3847,0.177886,-348.940845,-348.932992,-348.932048,-348.972738,30.938,-1848.3817252741,-1861.2293445401,-1872.491876072,-1714.896128267 -gdb_14512,CC1(CO)C2CC1O2,3.55845,1.80497,1.47818,1.5156,67.45,-0.2379,0.067,0.3048,900.1403,0.15294,-384.858795,-384.850975,-384.850031,-384.890719,30.065,-1660.561378975,-1671.651973041,-1681.728512563,-1540.210172847 -gdb_14513,CCC1(C)C2CC1C2,3.25899,1.81821,1.47871,0.1384,81.89,-0.279,0.0886,0.3676,977.6416,0.201002,-313.018372,-313.010236,-313.009291,-313.050526,32.309,-2033.363848366,-2047.8116155821,-2060.259511615,-1886.927093108 -gdb_14514,CCC1(C)C2CC1O2,3.40252,1.79855,1.47046,1.9236,74.43,-0.2338,0.0852,0.319,947.149,0.17622,-348.936017,-348.927952,-348.927007,-348.968314,31.329,-1845.352111822,-1858.0666991801,-1869.328603203,-1712.1200284511 -gdb_14515,CCC1(O)C2CC1C2,3.60036,1.77464,1.4956,1.3499,74.93,-0.2549,0.0736,0.3285,938.7067,0.177371,-348.953662,-348.94584,-348.944896,-348.985453,31.098,-1856.424508127,-1869.291580172,-1880.554111704,-1722.874905202 -gdb_14516,CCC1(O)C2CC1O2,3.76733,1.76255,1.48827,1.7573,67.36,-0.2527,0.0766,0.3293,907.8261,0.153133,-384.872493,-384.864984,-384.864039,-384.904179,29.507,-1669.1569972571,-1680.442746622,-1690.518658635,-1548.656443987 -gdb_14517,COC1(C)C2CC1C2,3.45349,1.94797,1.56315,1.0459,75.1,-0.2478,0.0913,0.3391,907.4807,0.176805,-348.94245,-348.934418,-348.933474,-348.974941,30.827,-1849.388877219,-1862.124172374,-1873.386703906,-1716.278530594 -gdb_14518,COC1(C)C2CC1O2,3.60406,1.92817,1.54855,1.773,67.83,-0.2329,0.0796,0.3125,878.4875,0.152031,-384.857723,-384.849833,-384.848889,-384.889858,29.859,-1659.8886893271,-1670.9353577631,-1681.011897285,-1539.6698875981 -gdb_14519,OCC1(O)C2CC1C2,3.80248,1.76955,1.49602,2.3896,67.48,-0.2544,0.0633,0.3177,891.5307,0.154359,-384.875979,-384.868544,-384.8676,-384.907394,29.502,-1671.344493631,-1682.676678662,-1692.753218184,-1550.673885422 -gdb_14520,OCC1(O)C2CC1N2,3.85281,1.77256,1.49529,2.1467,64.02,-0.2352,0.0519,0.287,872.9147,0.143119,-400.910957,-400.90375,-400.902805,-400.942142,28.561,-1544.6893320891,-1555.275408919,-1564.758324927,-1430.251770777 -gdb_14521,OCC1(O)C2CC1O2,3.94456,1.77253,1.49656,1.3809,60.19,-0.2535,0.0672,0.3206,857.7039,0.130192,-420.794597,-420.787547,-420.786603,-420.825748,27.813,-1483.9433233441,-1493.739366343,-1502.629913855,-1376.221990859 -gdb_14522,CC1(CC1)C2CCC2,3.83886,1.34264,1.3142,0.0441,82.05,-0.2561,0.0833,0.3394,1089.0763,0.200797,-313.051371,-313.042957,-313.042013,-313.084276,32.676,-2054.071017857,-2068.3443375711,-2080.792861113,-1908.105521858 -gdb_14523,CC1(CC1)C1CCO1,3.6163,1.66717,1.3868,1.6301,74.47,-0.2438,0.0863,0.3302,980.5545,0.177001,-348.977646,-348.969451,-348.968507,-349.010297,30.916,-1871.474683983,-1884.1076951711,-1895.370226703,-1738.464738798 -gdb_14524,CC1(CC1)C2COC2,3.97827,1.39095,1.35588,1.8517,74.21,-0.2418,0.0789,0.3207,1022.1831,0.177011,-348.969178,-348.960852,-348.959908,-349.003235,30.798,-1866.1609377711,-1878.7117452801,-1889.974276812,-1734.0332702401 -gdb_14525,CC1(CN1)C1CCO1,4.05805,1.4486,1.40941,1.4932,71.15,-0.2407,0.0761,0.3168,986.7967,0.1658,-365.017609,-365.009502,-365.008558,-365.05059,30.022,-1747.947654806,-1759.746706533,-1770.41624206,-1621.522161558 -gdb_14526,CC1(CO1)C1CCC1,3.74719,1.57704,1.31346,1.7009,74.44,-0.2597,0.0876,0.3473,1012.2182,0.176785,-348.980283,-348.972132,-348.971188,-349.012777,31.019,-1873.129425216,-1885.7900468,-1897.052578332,-1740.0209611181 -gdb_14527,CC1(CO1)C1CCO1,3.76251,1.67891,1.37117,3.2829,67.11,-0.2435,0.0773,0.3208,949.1958,0.152757,-384.900146,-384.892095,-384.891151,-384.932949,29.38,-1686.5095036341,-1697.455143121,-1707.531682643,-1566.709877917 -gdb_14528,CC1(CO1)C1COC1,3.81224,1.61545,1.34759,3.0463,66.86,-0.2437,0.0713,0.315,957.1726,0.152998,-384.896584,-384.888609,-384.887665,-384.929185,29.213,-1684.2743165761,-1695.267646747,-1705.3441862691,-1564.347934041 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-gdb_14989,COC1COCC=C1,4.61426,1.4141,1.15342,1.4421,70.6,-0.2432,0.0156,0.2588,1052.3156,0.154174,-384.926646,-384.91878,-384.917836,-384.959064,28.936,-1703.138492134,-1714.200220786,-1724.276760308,-1583.0972754521 -gdb_14990,COC1OCCC=C1,4.18685,1.60968,1.30883,0.5684,70.02,-0.2511,0.0145,0.2657,975.6667,0.154556,-384.941094,-384.933331,-384.932387,-384.973315,28.754,-1712.2047421661,-1723.331104245,-1733.407643767,-1592.039906211 -gdb_14991,OCC1CCCC=C1,4.20534,1.34718,1.09165,1.4286,76.92,-0.2329,0.032,0.2648,1116.4072,0.178835,-349.020029,-349.011985,-349.01104,-349.052371,30.745,-1898.0703979301,-1910.798162977,-1922.060067,-1764.8665524641 -gdb_14992,OCC1CCOC=N1,4.56093,1.44481,1.16025,3.0475,65.43,-0.2486,0.0143,0.2629,1008.172,0.144515,-401.011047,-401.003727,-401.002783,-401.042811,27.446,-1607.4967078991,-1618.011876212,-1627.495419729,-1493.422474298 -gdb_14993,OCC1COCC=C1,4.48603,1.37216,1.11712,2.0926,69.93,-0.2414,0.0236,0.265,1060.1551,0.154747,-384.934525,-384.926697,-384.925753,-384.966766,29.206,-1708.0826355451,-1719.168209539,-1729.244749061,-1587.9303497701 -gdb_14994,OCC1OCCC=C1,4.25729,1.48567,1.18341,2.5882,69.88,-0.2468,0.0147,0.2615,1021.5249,0.155178,-384.942162,-384.934571,-384.933627,-384.974136,28.889,-1712.874921778,-1724.109215405,-1734.185754927,-1592.5550911 -gdb_14995,CCC1CCCCC1,3.80739,1.28075,1.03729,0.0331,85.13,-0.2852,0.0864,0.3717,1239.6055,0.225971,-314.307207,-314.298651,-314.297707,-314.339993,33.54,-2214.267790467,-2230.2291093911,-2243.863624943,-2054.856659125 -gdb_14996,CCC1CCCCO1,3.99234,1.38046,1.10692,1.1829,78.6,-0.2419,0.0892,0.331,1153.6552,0.201949,-350.229994,-350.221684,-350.22074,-350.26256,32.024,-2029.482705201,-2043.8206583421,-2056.269181884,-1883.0484599791 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-gdb_15001,CCC1COCOC1,4.20977,1.35004,1.09598,1.9434,70.68,-0.2558,0.0809,0.3368,1119.5121,0.1787,-386.1468,-386.138824,-386.13788,-386.179218,30.08,-1840.944488606,-1853.714296756,-1864.976828288,-1707.532310152 -gdb_15002,CCC1OCCCO1,4.18744,1.45453,1.16074,1.5795,71.56,-0.2565,0.0938,0.3503,1085.0671,0.178231,-386.156023,-386.148033,-386.147088,-386.188352,30.314,-1846.7320041131,-1859.493027137,-1870.75493116,-1713.263977358 -gdb_15003,COC1CCCCC1,3.9638,1.34839,1.08882,1.082,78.51,-0.2435,0.0844,0.3279,1160.1243,0.20201,-350.223585,-350.215218,-350.214274,-350.256376,31.954,-2025.4610000201,-2039.763185148,-2052.21170869,-1879.167944323 -gdb_15004,COC1CCCCO1,4.16157,1.46296,1.16356,1.5066,71.88,-0.2472,0.0906,0.3378,1074.7376,0.178305,-386.150793,-386.142769,-386.141825,-386.183133,30.246,-1843.4501320431,-1856.189819761,-1867.452351293,-1709.9890078871 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-gdb_15217,CN1C(C=O)C1C#C,2.5781,2.06916,1.66556,1.3708,69.66,-0.236,-0.0421,0.1939,852.2126,0.11589,-362.597124,-362.58875,-362.587806,-362.629787,29.841,-1484.774772769,-1492.852068617,-1501.149620124,-1384.891655203 -gdb_15218,CN1C(C=O)C1C#N,2.60276,2.10361,1.68926,4.3356,64.1,-0.2574,-0.0613,0.1961,826.1925,0.105525,-378.701082,-378.693055,-378.692111,-378.733567,27.832,-1401.405182047,-1408.811043265,-1416.515598767,-1307.787741846 -gdb_15219,OC1C(C=O)C1C#C,2.83636,1.65079,1.3351,3.5658,65.31,-0.2466,-0.0266,0.2199,939.3305,0.103945,-382.492457,-382.48411,-382.483166,-382.525493,29.598,-1431.366226761,-1438.571912608,-1446.27646811,-1338.454734185 -gdb_15220,OC1C(C=O)C1C#N,2.83023,1.67502,1.34169,4.6991,60.06,-0.2637,-0.0413,0.2225,917.2275,0.093818,-398.597017,-398.589123,-398.588179,-398.629744,27.454,-1348.3743964571,-1354.975163628,-1362.086723125,-1261.646377567 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-gdb_15385,CCCN1CC1C#C,3.68622,1.13407,0.93666,0.8513,79.03,-0.2283,0.0349,0.2632,1279.7511,0.163602,-327.864689,-327.855665,-327.85472,-327.898565,32.974,-1788.664831289,-1799.889084772,-1810.55799279,-1663.0569822681 -gdb_15386,CCCN1CC1C#N,3.74821,1.13936,0.94471,3.1871,73.76,-0.2559,0.013,0.2689,1249.4504,0.15337,-343.971384,-343.962725,-343.961781,-344.005081,30.858,-1707.0127327,-1717.576846715,-1727.653386237,-1587.669933535 -gdb_15387,CCOC1CC1C#C,2.86856,1.52635,1.10729,1.1091,75.13,-0.23,0.049,0.279,1114.3009,0.151312,-347.749454,-347.740572,-347.739628,-347.783177,32.408,-1728.6247701691,-1739.049577186,-1749.126116708,-1609.658476404 -gdb_15388,CCOC1CC1C#N,2.93844,1.52921,1.11892,4.1159,69.98,-0.2609,0.0293,0.2901,1087.0421,0.141103,-363.858013,-363.849493,-363.848549,-363.891659,30.233,-1648.1423483561,-1657.905133378,-1667.388676895,-1535.505110365 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-gdb_15393,COCC1OC1C#C,4.1037,1.11737,0.94125,2.4046,68.11,-0.2575,0.0168,0.2743,1223.2267,0.127321,-383.663666,-383.654921,-383.653977,-383.697653,30.509,-1538.458795228,-1547.191837981,-1556.082385493,-1432.773101939 -gdb_15394,COCC1OC1C#N,4.1778,1.12275,0.94883,3.1347,63.05,-0.2716,-0.0071,0.2645,1193.1769,0.11694,-399.767747,-399.759335,-399.758391,-399.801595,28.499,-1455.166388113,-1463.21921111,-1471.516762617,-1355.7708450401 -gdb_15395,OCCC1CC1C#C,3.64056,1.08004,0.89894,2.0897,74.82,-0.2413,0.0499,0.2912,1280.826,0.151951,-347.752005,-347.742987,-347.742043,-347.786062,32.707,-1730.225545628,-1740.5650114211,-1750.641550943,-1611.4688398691 -gdb_15396,OCCC1CC1C#N,3.72463,1.07986,0.90325,5.4262,69.48,-0.2733,0.0301,0.3034,1253.1315,0.141773,-363.860128,-363.851482,-363.850538,-363.894038,30.519,-1649.469529891,-1659.1532487791,-1668.636792296,-1536.9979542761 -gdb_15397,OCCC1NC1C#C,3.81156,1.06602,0.89854,1.6213,71.2,-0.2457,0.0332,0.2789,1265.2712,0.140822,-363.791882,-363.783099,-363.782155,-363.825755,31.7,-1606.644550677,-1616.242300832,-1625.725844349,-1494.149757229 -gdb_15398,OCCC1NC1C#N,3.88423,1.06876,0.90397,4.0207,65.99,-0.2666,0.0116,0.2783,1236.2147,0.130511,-379.898223,-379.889798,-379.888853,-379.931926,29.623,-1524.770313902,-1533.703532026,-1542.593452029,-1418.546217891 -gdb_15399,OCCC1OC1C#C,3.87282,1.09336,0.92282,1.0846,67.63,-0.2614,0.0196,0.281,1228.4553,0.127804,-383.673545,-383.664778,-383.663833,-383.707549,30.984,-1544.657956639,-1553.3771941941,-1562.267114197,-1438.982931003 -gdb_15400,OCCC1OC1C#N,3.94593,1.0872,0.92211,2.5645,62.3,-0.2776,-0.0074,0.2702,1204.5598,0.11756,-399.77818,-399.769812,-399.768868,-399.811974,28.919,-1461.7131895101,-1469.793622903,-1478.09117441,-1362.283760951 -gdb_15401,OCCN1CC1C#C,4.53047,1.13105,1.00845,2.4201,71.95,-0.2412,0.0253,0.2665,1164.7587,0.140683,-363.788124,-363.779623,-363.778679,-363.821521,31.139,-1604.286371855,-1614.061079548,-1623.544623065,-1491.492884123 -gdb_15402,OCCN1CC1C#N,4.59898,1.13182,1.0116,2.854,66.63,-0.2652,0.0033,0.2685,1138.6831,0.130304,-379.893637,-379.88546,-379.884516,-379.926887,29.144,-1521.892557628,-1530.9813979841,-1539.871945496,-1415.38420004 -gdb_15403,CCCC1CC1C=O,4.2677,0.90651,0.80037,3.4136,77.61,-0.244,-0.0153,0.2286,1458.6296,0.175633,-349.011479,-349.002335,-349.001391,-349.045939,32.733,-1892.7051959801,-1904.7427011271,-1916.005232659,-1760.830414576 -gdb_15404,CCCC1CN1C=O,3.51899,1.13565,0.95189,3.6734,73.64,-0.2491,0.004,0.2531,1267.9794,0.164463,-365.063402,-365.05451,-365.053566,-365.097531,31.463,-1776.6831744431,-1787.9896316051,-1798.659167132,-1650.9780615271 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-gdb_15705,OCC1OCOC1=N,3.32863,1.79869,1.28208,2.7496,58.16,-0.2673,0.011,0.2783,918.6387,0.119614,-436.939095,-436.931575,-436.930631,-436.971474,26.805,-1426.0129474821,-1434.624880998,-1442.922432505,-1325.439570016 -gdb_15706,OCC1OCOC1=O,3.42944,1.76292,1.22184,3.0909,53.66,-0.2793,-0.0056,0.2737,924.5661,0.10736,-456.840482,-456.833094,-456.83215,-456.872811,25.905,-1376.4033409601,-1384.20955292,-1391.9141084221,-1282.536152177 -gdb_15707,CC1CCCC1CO,2.54653,1.76433,1.23441,1.2676,77.09,-0.2614,0.0762,0.3376,1075.5493,0.20145,-350.219194,-350.210258,-350.209314,-350.252758,33.402,-2022.7056080011,-2036.6507405081,-2049.09926405,-1876.897616761 -gdb_15708,CC1CCOC1CO,3.19948,1.60911,1.23838,2.6164,70.3,-0.2494,0.0744,0.3238,1037.0171,0.177733,-386.145923,-386.137286,-386.136342,-386.179715,31.52,-1840.394163213,-1852.7491879141,-1864.011719446,-1707.844182125 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-gdb_15713,CCC1CCCC1O,3.2566,1.49107,1.20237,1.3491,77.53,-0.2604,0.0689,0.3293,1110.1347,0.201154,-350.226139,-350.217142,-350.216198,-350.260141,33.463,-2027.063658006,-2040.9705124641,-2053.419036006,-1881.530515708 -gdb_15714,CCC1CCOC1C,3.12267,1.53674,1.15701,1.5944,77.68,-0.2374,0.0809,0.3184,1122.6006,0.200783,-350.222653,-350.213758,-350.212814,-350.256244,33.122,-2024.876161632,-2038.8470220081,-2051.29554555,-1879.085113135 -gdb_15715,CCC1COCC1C,2.72786,1.6842,1.14482,1.5852,77.27,-0.2453,0.077,0.3223,1120.3838,0.201281,-350.217049,-350.208264,-350.20732,-350.250683,32.854,-2021.359601196,-2035.399487562,-2047.848011104,-1875.595535586 -gdb_15716,CCC1COCC1O,3.30579,1.54529,1.21169,1.7011,70.72,-0.2405,0.0678,0.3082,1061.5706,0.177104,-386.144195,-386.135415,-386.134471,-386.177788,31.865,-1839.3098276611,-1851.5751185751,-1862.837650107,-1706.6349722821 -gdb_15717,CCC1OCCC1C,3.13205,1.58668,1.21491,1.3298,77.81,-0.2425,0.0794,0.3218,1100.3637,0.200827,-350.223651,-350.214674,-350.21373,-350.25769,33.04,-2025.5024156141,-2039.421820252,-2051.870343794,-1879.9924911491 -gdb_15718,CCC1OCCC1O,3.32988,1.61458,1.26003,2.6331,71.24,-0.2378,0.0648,0.3026,1038.9553,0.177125,-386.148918,-386.140264,-386.13932,-386.182234,31.881,-1842.273552668,-1854.617909716,-1865.880441248,-1709.424877296 -gdb_15719,CCC1OCOC1C,2.88666,1.79116,1.2476,1.2411,71.01,-0.2495,0.088,0.3375,1038.2355,0.177058,-386.151243,-386.14265,-386.141706,-386.184522,31.389,-1843.7325110931,-1856.11514619,-1867.377677722,-1710.860617888 -gdb_15720,COC1CCCC1C,2.51443,1.92144,1.29601,1.0149,78.07,-0.2453,0.0773,0.3226,1055.9449,0.200734,-350.21765,-350.208618,-350.207674,-350.251748,33.092,-2021.736734105,-2035.621625748,-2048.07014929,-1876.263832671 -gdb_15721,COC1CCCC1O,3.37207,1.58305,1.27804,1.7802,70.99,-0.2425,0.0678,0.3103,1033.6358,0.177023,-386.137767,-386.128945,-386.128,-386.171575,31.914,-1835.2761998091,-1847.515135345,-1858.777039368,-1702.736258865 -gdb_15722,COC1CCOC1C,2.79562,1.90527,1.33053,2.4207,71.39,-0.2358,0.0754,0.3112,999.8258,0.176647,-386.139637,-386.130906,-386.129962,-386.173226,31.499,-1836.4496416391,-1848.7456804941,-1860.008212026,-1703.7722762241 -gdb_15723,COC1COCC1C,2.63285,1.94439,1.30246,1.9058,71.22,-0.2397,0.0776,0.3173,1011.1828,0.176774,-386.135802,-386.127025,-386.12608,-386.169404,31.453,-1834.0431446241,-1846.3103180651,-1857.572222088,-1701.373936826 -gdb_15724,COC1COCC1O,3.3632,1.74208,1.26079,1.88,63.56,-0.2468,0.0639,0.3107,974.5536,0.154199,-422.060513,-422.052423,-422.051478,-422.093447,29.671,-1650.4653866741,-1661.385925801,-1671.461837814,-1530.491940964 -gdb_15725,COC1OCCC1C,2.64063,2.0173,1.34666,0.618,71.08,-0.2539,0.086,0.3399,994.5766,0.177308,-386.151082,-386.142433,-386.141489,-386.184301,31.321,-1843.631482144,-1855.978976737,-1867.241508269,-1710.721938399 -gdb_15726,COC1OCCC1O,2.7118,2.05175,1.36739,1.2763,63.75,-0.2555,0.0863,0.3418,943.6497,0.154073,-422.076789,-422.068542,-422.067598,-422.10974,29.833,-1660.6787231581,-1671.500743372,-1681.577282894,-1540.715945101 -gdb_15727,OCC1CCCC1O,3.32011,1.51881,1.21912,1.505,70.41,-0.2563,0.0684,0.3247,1048.4048,0.177719,-386.147281,-386.138483,-386.137539,-386.18156,32.173,-1841.2463204351,-1853.5003161871,-1864.762847719,-1709.0019362301 -gdb_15728,OCC1COCC1O,3.34765,1.57898,1.22666,2.5224,63.68,-0.2401,0.0676,0.3077,1001.6957,0.153695,-422.065157,-422.056586,-422.055642,-422.098694,30.572,-1653.3795384701,-1663.998245768,-1674.07478529,-1533.7844806871 -gdb_15729,OCC1OCCC1O,3.32822,1.67394,1.28284,3.943,63.67,-0.2428,0.0594,0.3023,973.3455,0.154336,-422.071424,-422.063251,-422.062307,-422.104314,30.194,-1657.312137373,-1668.180593253,-1678.257132775,-1537.311081267 -gdb_15730,C#CCC(=O)C1CC1,6.85223,1.03444,0.97206,2.8762,72.22,-0.2475,-0.015,0.2325,1197.4753,0.12814,-346.576368,-346.567945,-346.567001,-346.610013,30.236,-1620.354367309,-1629.290095469,-1638.180642981,-1514.710089614 -gdb_15731,O=C(CC#C)C1CN1,6.92198,1.0486,0.9829,2.2468,68.63,-0.259,-0.0298,0.2292,1162.954,0.117101,-362.615627,-362.607406,-362.606462,-362.64903,29.108,-1496.3855717961,-1504.5588765211,-1512.856428028,-1396.96681089 -gdb_15732,O=C(CC#C)C1CO1,2.99611,1.69575,1.2606,2.0788,63.82,-0.2495,-0.0379,0.2116,955.5651,0.104165,-382.489371,-382.48123,-382.480286,-382.522789,28.53,-1429.4297339871,-1436.764686688,-1444.46924219,-1336.7579498491 -gdb_15733,C#CCC(=O)N1CC1,3.19861,1.64506,1.26505,2.9568,67.75,-0.2471,-0.0031,0.2441,968.2591,0.117079,-362.622453,-362.614242,-362.613298,-362.655804,29.044,-1500.6689482301,-1508.848528045,-1517.146079552,-1401.2175568561 -gdb_15734,C1CC1C(=O)CC#N,6.91006,1.0365,0.97498,6.037,67.23,-0.2702,-0.0337,0.2365,1168.5555,0.117906,-362.683324,-362.675278,-362.674334,-362.716802,28.146,-1538.8660485691,-1547.149167369,-1555.446718876,-1439.494350838 -gdb_15735,O=C(CC#N)C1CN1,6.96923,1.05095,0.98625,4.5279,63.77,-0.2755,-0.0487,0.2268,1134.1431,0.106819,-378.721638,-378.713789,-378.712845,-378.754877,27.047,-1414.304257051,-1421.821814871,-1429.526370373,-1321.159958636 -gdb_15736,O=C(CC#N)C1CO1,2.952,1.74939,1.27033,4.7746,59.04,-0.2767,-0.0584,0.2183,926.7953,0.09387,-398.595443,-398.587689,-398.586744,-398.6287,26.438,-1347.386697291,-1354.0753157221,-1361.18624771,-1260.991258171 -gdb_15737,C1CN1C(=O)CC#N,3.14177,1.72953,1.25609,2.8429,63.03,-0.2683,-0.0215,0.2468,939.8334,0.106752,-378.729643,-378.721762,-378.720818,-378.763342,26.969,-1419.327466596,-1426.824944128,-1434.52949963,-1326.471822321 -gdb_15738,C1CC1C(=N)NC=O,3.37115,1.53794,1.15175,1.0066,69.15,-0.2553,-0.0222,0.2331,1028.1466,0.131437,-379.941121,-379.933223,-379.932279,-379.974683,28.319,-1551.689194984,-1560.953110351,-1569.843657863,-1445.376620204 -gdb_15739,N=C(NC=O)C1CN1,5.7475,1.16118,1.01879,3.9653,64.88,-0.2464,-0.0251,0.2213,1106.8126,0.119557,-395.968076,-395.960084,-395.95914,-396.00185,27.727,-1419.999528735,-1428.315278003,-1436.61282951,-1320.19735983 -gdb_15740,N=C(NC=O)C1CO1,3.39544,1.70009,1.21243,1.531,61.19,-0.2672,-0.0287,0.2385,943.1766,0.107527,-415.863402,-415.855858,-415.854914,-415.895966,26.512,-1366.586590164,-1374.29491072,-1381.999466222,-1272.762699502 -gdb_15741,C1CN1C(=N)NC=O,3.10258,2.00349,1.27493,1.5563,65.39,-0.2424,-0.0109,0.2315,915.9561,0.119694,-395.980822,-395.973148,-395.972204,-396.013239,27.409,-1427.997758449,-1436.513055579,-1444.810607086,-1327.344059831 -gdb_15742,N=C(OC=O)C1CC1,6.33647,1.04477,0.96738,4.5833,64.61,-0.2699,-0.0264,0.2435,1176.1961,0.117782,-399.814379,-399.806344,-399.8054,-399.848304,27.803,-1484.428387801,-1492.717781691,-1501.015333198,-1385.081162921 -gdb_15743,N=C(OC=O)C1CN1,3.75637,1.41957,1.11267,2.8092,61.56,-0.2682,-0.0357,0.2324,1022.8496,0.106906,-415.855275,-415.847463,-415.846519,-415.888802,26.69,-1361.486824521,-1369.026972665,-1376.731528167,-1268.267225026 -gdb_15744,N=C(OC=O)C1CO1,6.55315,1.06929,0.97222,3.0283,56.99,-0.2799,-0.0361,0.2439,1122.228,0.093902,-435.734165,-435.726457,-435.725513,-435.767314,25.973,-1297.7601480261,-1304.477004362,-1311.588563859,-1211.040914262 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-gdb_15749,N=COC(=O)C1CC1,6.73526,1.05928,0.98568,1.5379,66.34,-0.2743,-0.0232,0.251,1171.2058,0.118424,-399.82256,-399.814682,-399.813737,-399.855623,27.557,-1489.56203893,-1497.949951733,-1506.246875731,-1389.673901292 -gdb_15750,N=COC(=O)C1CN1,6.92588,1.07058,0.99179,1.4764,62.95,-0.2697,-0.0356,0.2341,1139.5219,0.107275,-415.86041,-415.85271,-415.851766,-415.893275,26.504,-1364.709083236,-1372.319512388,-1380.02406789,-1271.074072783 -gdb_15751,N=COC(=O)C1CO1,3.93975,1.40342,1.11131,1.6111,57.98,-0.2798,-0.0402,0.2396,1018.5108,0.094112,-435.733849,-435.726176,-435.725232,-435.766883,25.929,-1297.5618551821,-1304.300674333,-1311.41223383,-1210.770457883 -gdb_15752,N=COC(=O)N1CC1,5.29178,1.25746,1.05139,1.9928,62.64,-0.2705,-0.0103,0.2602,1073.6674,0.106808,-415.862613,-415.854857,-415.853913,-415.895532,26.545,-1366.091485563,-1373.666774211,-1381.371329713,-1272.490360596 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-gdb_15761,CC#CC(=O)C1CC1,5.58216,0.95433,0.87497,3.3182,78.04,-0.2522,-0.0458,0.2065,1342.7632,0.128587,-346.588415,-346.57952,-346.578576,-346.624908,30.076,-1627.913968232,-1636.5535121441,-1645.444059656,-1524.056836169 -gdb_15762,CC#CC(=O)C1CN1,5.67724,0.96897,0.88221,3.673,74.82,-0.2558,-0.058,0.1978,1306.4351,0.117575,-362.628251,-362.619581,-362.618636,-362.664361,28.946,-1504.307245412,-1512.198798596,-1520.495722594,-1406.587151369 -gdb_15763,CC#CC(=O)C1CO1,3.10964,1.37921,1.02651,3.1803,68.55,-0.2588,-0.0581,0.2007,1128.0191,0.104443,-382.503023,-382.494416,-382.493472,-382.538312,28.416,-1437.996486855,-1445.039020362,-1452.743575864,-1346.4987720561 -gdb_15764,CC#CC(=O)N1CC1,4.39813,1.14881,0.94261,3.7177,73.78,-0.2497,-0.0328,0.217,1220.8836,0.117127,-362.633043,-362.624331,-362.623387,-362.668506,29.022,-1507.31426854,-1515.179466346,-1523.477017853,-1409.188176174 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-gdb_15817,COCC(=O)C1CN1,6.57605,0.96003,0.90078,3.2481,67.31,-0.2572,-0.0241,0.2331,1298.1206,0.140702,-400.969862,-400.961153,-400.960208,-401.003996,29.833,-1581.652749734,-1591.296308046,-1600.779224054,-1469.065712463 -gdb_15818,COCC(=O)C1CO1,4.2139,1.22815,1.10554,2.7928,61.69,-0.2415,-0.0319,0.2097,1096.4549,0.127793,-420.845954,-420.837382,-420.836438,-420.879878,29.378,-1516.1703030571,-1525.011277358,-1533.90182487,-1410.189053029 -gdb_15819,COCC(=O)N1CC1,3.53777,1.47239,1.27341,2.0328,66.22,-0.2382,-0.0056,0.2326,1015.3112,0.141118,-400.976707,-400.968066,-400.967122,-401.010664,29.75,-1585.948048839,-1595.6342777631,-1605.11782128,-1473.2499424751 -gdb_15820,C1CC1C(=O)CCO,6.34375,0.90428,0.85227,1.1914,69.53,-0.2447,-0.0103,0.2344,1358.0427,0.152337,-384.944341,-384.935407,-384.934463,-384.978763,31.444,-1714.2422638891,-1724.6338129291,-1734.710352451,-1595.458575243 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-gdb_15825,CC(CCO)C1CO1,3.81627,1.00735,0.84808,2.8084,71.56,-0.2622,0.0789,0.341,1363.1143,0.175113,-386.113276,-386.103735,-386.102791,-386.148156,33.69,-1819.90787689,-1831.695633455,-1842.958164987,-1688.040625594 -gdb_15826,CC(CCO)N1CC1,3.53359,1.11134,0.9492,1.2449,75.48,-0.2247,0.0847,0.3094,1289.5446,0.18732,-366.222953,-366.213366,-366.212422,-366.25816,34.445,-1876.4602429881,-1889.1076868831,-1900.96321442,-1738.060623002 -gdb_15827,CCCC(C)C1CC1,3.78478,0.97695,0.83081,0.0418,85.88,-0.2703,0.0916,0.3619,1487.871,0.222462,-314.270722,-314.260768,-314.259824,-314.305735,36.687,-2191.373124602,-2206.457185944,-2220.091701496,-2033.3594558031 -gdb_15828,CCCC(C)C1CO1,4.60874,0.94678,0.86327,1.6917,78.7,-0.261,0.0867,0.3477,1422.1234,0.198885,-350.19175,-350.182102,-350.181158,-350.226672,34.766,-2005.4842510051,-2018.9825971041,-2031.431120646,-1860.5284169871 -gdb_15829,CCCC(C)N1CC1,3.10758,1.23972,0.94127,0.9836,82.8,-0.2293,0.0895,0.3187,1323.5289,0.21078,-330.306225,-330.296551,-330.295607,-330.340655,35.633,-2065.047405285,-2079.4179888941,-2092.459508441,-1913.0452727061 -gdb_15830,CCCC(O)C1CC1,4.28159,0.95593,0.83468,1.4314,78.9,-0.258,0.077,0.335,1452.7751,0.19881,-350.197235,-350.18744,-350.186496,-350.232266,35.552,-2008.92613787,-2022.332240146,-2034.780763688,-1864.038702333 -gdb_15831,CCCC(O)C1CN1,4.53797,0.94336,0.83329,1.6892,75.33,-0.2451,0.0718,0.3169,1430.5624,0.187774,-366.237218,-366.227606,-366.226662,-366.272165,34.474,-1885.411658873,-1898.043415043,-1909.89894258,-1746.848886547 -gdb_15832,CCCC(O)C1CO1,5.35318,0.94212,0.88625,1.4846,71.71,-0.2634,0.0852,0.3486,1368.8064,0.175716,-386.122788,-386.113667,-386.112723,-386.156963,33.058,-1825.8767424981,-1837.9280528431,-1849.190584375,-1693.5670973571 -gdb_15833,CCOC(C)C1CC1,2.9326,1.34296,1.04672,1.0755,79.12,-0.2468,0.0866,0.3334,1236.7156,0.198619,-350.192401,-350.182736,-350.181791,-350.227372,35.009,-2005.8927593641,-2019.38043781,-2031.828333843,-1860.967673287 -gdb_15834,CCOC(C)C1CN1,2.97049,1.36195,1.05522,2.5179,75.37,-0.2353,0.0805,0.3158,1205.9768,0.187653,-366.234154,-366.224652,-366.223707,-366.26904,33.94,-1883.488971297,-1896.189753457,-1908.044653485,-1744.887920922 -gdb_15835,CCOC(C)C1CO1,3.97304,1.0811,0.90831,1.6337,72.21,-0.2525,0.0878,0.3404,1318.3934,0.174347,-386.113312,-386.103741,-386.102797,-386.148664,33.457,-1819.9304672141,-1831.699398509,-1842.961930041,-1688.359400166 -gdb_15836,COCC(C)C1CC1,4.11405,1.02372,0.87475,1.0032,79.43,-0.2501,0.0922,0.3423,1388.7143,0.198789,-350.185539,-350.175849,-350.174905,-350.220278,34.861,-2001.586792606,-2015.058783327,-2027.507306869,-1856.516124441 -gdb_15837,COCC(C)C1CO1,4.96518,1.00088,0.91762,1.073,72.11,-0.2547,0.089,0.3437,1315.2434,0.175144,-386.106639,-386.097286,-386.096341,-386.141142,32.958,-1815.743099657,-1827.648827914,-1838.910731937,-1683.639277468 -gdb_15838,COCC(C)N1CC1,4.29235,1.07291,0.9145,0.8461,76.47,-0.2326,0.0917,0.3243,1322.4001,0.186932,-366.220871,-366.21138,-366.210435,-366.255356,33.864,-1875.15376925,-1887.861454009,-1899.716354037,-1736.301087766 -gdb_15839,COCC(O)C1CC1,2.9987,1.32548,0.9762,1.7173,72,-0.2536,0.0736,0.3272,1232.2889,0.174961,-386.108353,-386.098714,-386.09777,-386.143407,33.86,-1816.8186500831,-1828.544910766,-1839.807442298,-1685.0605853531 -gdb_15840,COCC(O)C1CN1,5.59899,1.00601,0.94921,2.6125,68.65,-0.2379,0.0746,0.3125,1273.2084,0.165045,-402.15469,-402.145734,-402.14479,-402.188623,31.98,-1697.2913632721,-1708.557032349,-1719.226567876,-1571.2072349201 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-gdb_15845,CC1CC(=O)C1C#C,2.60162,2.03571,1.32144,2.823,71.37,-0.24,-0.0252,0.2148,943.8247,0.128001,-346.581151,-346.572949,-346.572004,-346.613953,30.287,-1623.355742856,-1632.430150505,-1641.320070508,-1517.182475074 -gdb_15846,CC1CC(=O)C1C#N,2.59672,2.07431,1.32842,5.1476,66.17,-0.2674,-0.0454,0.222,919.1758,0.117742,-362.687475,-362.67964,-362.678696,-362.720081,28.189,-1541.4708384281,-1549.8863616271,-1558.183913134,-1441.551952849 -gdb_15847,CC1NC(=O)C1C#C,2.58128,2.13153,1.30634,3.8206,68.26,-0.2442,0.0254,0.2696,926.2977,0.117416,-362.653675,-362.645586,-362.644641,-362.686243,29.579,-1520.261034228,-1528.517170141,-1536.814094139,-1420.318303307 -gdb_15848,CC1OC(=N)C1C#C,2.64842,2.127,1.32788,2.653,68.27,-0.267,0.0184,0.2854,919.8719,0.117435,-362.630513,-362.622637,-362.621693,-362.662803,29.007,-1505.72667077,-1514.1164661,-1522.414017607,-1405.609492347 -gdb_15849,CC1OC(=N)C1C#N,2.66576,2.15869,1.34217,4.2611,63.34,-0.2862,-0.0023,0.2838,893.1858,0.107047,-378.735739,-378.728212,-378.727268,-378.767856,26.982,-1423.1527614601,-1430.872377178,-1438.57693268,-1329.304397947 -gdb_15850,CC1OC(=O)C1C#C,2.66887,2.12346,1.33177,3.9182,63.41,-0.2657,0.0016,0.2673,901.8874,0.105385,-382.535382,-382.527639,-382.526695,-382.567609,28.003,-1458.3020505861,-1465.886751869,-1473.591307371,-1364.882903229 -gdb_15851,CC1OC(=O)C1C#N,2.68967,2.14849,1.34407,4.4689,58.59,-0.2978,-0.0199,0.2779,876.324,0.095079,-398.639262,-398.631896,-398.630952,-398.671272,25.94,-1374.883514162,-1381.815606085,-1388.927165582,-1287.705571319 -gdb_15852,CN1CC(=O)C1C#C,2.4693,2.10624,1.21503,2.6162,69.42,-0.2389,-0.0303,0.2086,971.2755,0.116023,-362.610773,-362.602688,-362.601744,-362.643323,29.331,-1493.33964311,-1501.598289059,-1509.895840566,-1393.385617027 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-gdb_15857,CC1CC(=O)N1C=N,2.77958,1.98634,1.24498,5.4083,69.68,-0.2485,-0.0196,0.2289,967.7615,0.130303,-379.948588,-379.940587,-379.939643,-379.981232,28.606,-1556.374804687,-1565.574086627,-1574.464634139,-1449.486176645 -gdb_15858,CC1CC(=O)N1C=O,2.79847,1.98077,1.24698,5.8999,64.37,-0.2564,-0.0371,0.2193,948.2066,0.117817,-399.847124,-399.839264,-399.83832,-399.879674,27.702,-1504.9761700061,-1513.3753779711,-1521.672929478,-1404.7661202511 -gdb_15859,CC1NC(=O)C1C=O,2.83914,1.98684,1.30543,3.3213,63.09,-0.2545,-0.0324,0.222,915.8288,0.117399,-399.830535,-399.822444,-399.8215,-399.863781,28.365,-1494.566423205,-1502.820676591,-1511.118228098,-1394.793119714 -gdb_15860,CC1OC(=N)C1C=O,2.91184,1.98508,1.3126,1.8529,63.13,-0.2626,-0.0384,0.2242,913.0872,0.117379,-399.808503,-399.800647,-399.799702,-399.841165,27.859,-1480.741144917,-1489.142862918,-1497.439786916,-1380.60137617 -gdb_15861,CC1OC(=O)C1C=O,2.92631,1.9866,1.31941,2.7727,58.45,-0.2715,-0.0468,0.2247,893.9014,0.1054,-419.712315,-419.704628,-419.703683,-419.744871,26.808,-1432.6532477201,-1440.2724619981,-1447.976389991,-1339.184527152 -gdb_15862,CC1CC(C)C1C#C,2.40212,2.0618,1.30013,0.6764,80.77,-0.2527,0.0504,0.3031,1021.5443,0.175629,-311.836459,-311.827589,-311.826645,-311.869372,33.722,-1919.554423563,-1931.764493685,-1943.027025217,-1786.964909408 -gdb_15863,CC1CC(C)C1C#N,2.45703,2.06981,1.31821,3.9882,75.44,-0.2983,0.0323,0.3306,993.5547,0.165454,-327.945839,-327.937329,-327.936385,-327.978612,31.576,-1839.587186639,-1851.133979748,-1861.803515275,-1713.2871951911 -gdb_15864,CC1CC(O)C1C#C,2.51166,2.08164,1.33693,1.5012,73.33,-0.2523,0.0393,0.2916,962.5224,0.152357,-347.764071,-347.755606,-347.754662,-347.796569,32.231,-1737.797069222,-1748.4835474921,-1758.560087014,-1618.062076932 -gdb_15865,CC1CC(O)C1C#N,2.56241,2.08445,1.35133,3.619,68.04,-0.2763,0.0223,0.2986,937.8222,0.142086,-363.871888,-363.863753,-363.862808,-363.904289,30.183,-1656.8490357311,-1666.853411718,-1676.336327726,-1543.430549035 -gdb_15866,CC1CN(C)C1C#N,2.51669,2.04563,1.2579,4.2706,73.13,-0.2368,0.0153,0.2521,996.7713,0.153448,-343.977958,-343.969496,-343.968552,-344.010756,30.68,-1711.137976866,-1721.825710154,-1731.902249676,-1591.23104711 -gdb_15867,CC1OC(C)C1C#C,2.40262,2.17235,1.38075,1.1937,73.55,-0.2484,0.0407,0.2891,957.9388,0.151538,-347.763598,-347.754903,-347.753959,-347.796892,32.105,-1737.500257465,-1748.042408665,-1758.118948187,-1618.264762339 -gdb_15868,CC1OC(C)C1C#N,2.39165,2.2381,1.39798,3.0166,68.45,-0.2657,0.0195,0.2851,930.5686,0.14128,-363.871192,-363.862866,-363.861922,-363.904232,30.01,-1656.4122894671,-1666.296811235,-1675.780354752,-1543.394781022 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-gdb_16165,OCC12CC1OC=N2,4.5374,1.69936,1.44469,1.7862,60.3,-0.2482,0.0072,0.2554,856.8408,0.119918,-399.786076,-399.77922,-399.778276,-399.817338,25.913,-1466.668000574,-1475.697227575,-1483.994779082,-1365.649719227 -gdb_16166,OCC12CN1CC=C2,4.28491,1.66718,1.41542,0.7793,69.24,-0.2182,0.0155,0.2337,909.2426,0.142885,-363.832406,-363.825054,-363.82411,-363.864013,28.086,-1632.073725393,-1642.569440927,-1652.052984444,-1518.1569965511 -gdb_16167,OCC12NC1CC=C2,4.50245,1.63064,1.40517,1.1867,68.79,-0.2268,0.0151,0.242,911.15,0.143292,-363.836511,-363.829053,-363.828109,-363.868302,28.283,-1634.649649838,-1645.078849418,-1654.562392935,-1520.848382652 -gdb_16168,OCC12OC1CC=C2,4.55655,1.63958,1.39744,2.0023,64.98,-0.2477,0.0008,0.2485,900.1295,0.130773,-383.723073,-383.715947,-383.715002,-383.754535,27.261,-1575.737222391,-1585.486202215,-1594.376122218,-1468.467068877 -gdb_16169,CCC12CC1CCC2,3.92334,1.51316,1.31422,0.172,81.33,-0.2526,0.0865,0.3391,1051.9203,0.202259,-313.084595,-313.076585,-313.075641,-313.116644,31.691,-2074.919376873,-2089.4462102231,-2101.894733765,-1928.4167331701 -gdb_16170,CCC12CC1CCO2,3.99789,1.61933,1.3904,1.226,74.37,-0.2242,0.0862,0.3104,985.5699,0.177935,-349.003626,-348.99578,-348.994836,-349.035615,30.342,-1887.777367803,-1900.6293796321,-1911.891911164,-1754.3520116601 -gdb_16171,CCC12CC1COC2,4.09574,1.54353,1.34351,1.6265,74.39,-0.247,0.0866,0.3336,1000.7953,0.178216,-349.004036,-348.996226,-348.995282,-349.036041,30.053,-1888.034646493,-1900.909248646,-1912.171780178,-1754.6193304941 -gdb_16172,CCC12CC1OCC2,4.14612,1.52132,1.32913,1.4673,73.88,-0.2238,0.0859,0.3097,1007.1539,0.178104,-348.999415,-348.991593,-348.990649,-349.031413,30.234,-1885.1349274041,-1898.0019994491,-1909.264530981,-1751.715218842 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-gdb_16177,COC12CC1CCC2,4.09241,1.61138,1.39361,0.998,74.5,-0.2421,0.0899,0.332,976.5852,0.178145,-348.99822,-348.990417,-348.989473,-349.030113,30.22,-1884.385054149,-1897.264048865,-1908.526580397,-1750.899457142 -gdb_16178,COC12CC1COC2,4.28946,1.63946,1.42253,1.2631,67.59,-0.249,0.0876,0.3366,927.7868,0.154152,-384.915483,-384.907896,-384.906952,-384.947288,28.573,-1696.1336091671,-1707.37041283,-1717.446952352,-1575.707729468 -gdb_16179,COC12CC1OCC2,4.33165,1.62253,1.40968,2.1408,67.12,-0.2272,0.0885,0.3157,932.5023,0.153931,-384.911696,-384.904092,-384.903148,-384.943476,28.793,-1693.7572325841,-1704.9833685941,-1715.059908116,-1573.31566516 -gdb_16180,OCC12CC1CCC2,4.00257,1.53626,1.33089,1.3497,74.51,-0.2576,0.0766,0.3343,996.1628,0.178831,-349.005076,-348.997287,-348.996343,-349.036982,30.376,-1888.687255853,-1901.575035695,-1912.837567227,-1755.209816463 -gdb_16181,OCC12CC1CCO2,4.04735,1.64617,1.40288,2.4528,67,-0.2355,0.0818,0.3172,931.3896,0.154856,-384.925027,-384.917515,-384.91657,-384.956817,28.806,-1702.1225550631,-1713.406421901,-1723.482333914,-1581.6872627291 -gdb_16182,OCC12CC1COC2,4.17024,1.57125,1.36245,2.7009,67.65,-0.2479,0.0692,0.3171,944.6469,0.154784,-384.924252,-384.916674,-384.91573,-384.956095,28.725,-1701.6362355881,-1712.8786868321,-1722.955226354,-1581.2342012311 -gdb_16183,OCC12CC1OCC2,4.2135,1.53462,1.33838,1.0651,66.71,-0.2315,0.0754,0.3069,953.7608,0.154925,-384.921189,-384.913678,-384.912734,-384.952939,28.795,-1699.7141755211,-1710.998669868,-1721.07520939,-1579.2537828271 -gdb_16184,OCC12CC1OCO2,4.30941,1.64353,1.41366,0.7714,59.77,-0.2365,0.0799,0.3164,890.5491,0.130549,-420.841553,-420.834215,-420.833271,-420.873322,27.389,-1513.408635948,-1523.023956355,-1531.9145038671,-1406.075104025 -gdb_16185,OCC12CCCC1N2,4.20707,1.5417,1.34617,2.3194,70.22,-0.2434,0.0704,0.3138,970.9224,0.167919,-365.052487,-365.044938,-365.043994,-365.084426,29.238,-1769.833913708,-1781.983115457,-1792.652650984,-1642.7545560821 -gdb_16186,OCC12CCCC1O2,4.31743,1.56572,1.36239,1.8939,66.76,-0.2575,0.0795,0.337,949.8062,0.154832,-384.937642,-384.930112,-384.929168,-384.969563,28.756,-1710.038581098,-1721.311152774,-1731.387692296,-1589.6854924431 -gdb_16187,OCC12CN1CCC2,4.05057,1.57526,1.35808,1.8489,70.42,-0.2324,0.0728,0.3052,965.5393,0.167283,-365.043923,-365.036323,-365.035379,-365.07573,29.458,-1764.459926632,-1776.577125422,-1787.246660949,-1637.2977378181 -gdb_16188,OCC12COCC1N2,4.41102,1.57054,1.37628,1.5414,63.39,-0.2507,0.078,0.3287,920.7379,0.144016,-400.970975,-400.963679,-400.962735,-401.0028,27.498,-1582.3511672511,-1592.8813957801,-1602.364939297,-1468.315211699 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-gdb_16337,CCC12CC1OC2C,2.99324,1.76118,1.37223,1.7848,74.52,-0.2271,0.0745,0.3016,1000.0849,0.175956,-348.972329,-348.963885,-348.962941,-349.005073,31.95,-1868.1382186301,-1880.6149800771,-1891.877511609,-1735.186631782 -gdb_16338,CCC12CN1CC2O,2.96569,1.84644,1.4136,1.7763,71.34,-0.2302,0.0618,0.2919,961.3849,0.165097,-365.018378,-365.010047,-365.009103,-365.051085,31.233,-1748.430209227,-1760.088698938,-1770.758234465,-1621.8327785131 -gdb_16339,CCC12NC1CC2O,3.09026,1.82644,1.43902,2.6208,71.08,-0.2318,0.0702,0.302,950.6943,0.165805,-365.024247,-365.016157,-365.015212,-365.056631,30.878,-1752.113059548,-1763.9227789281,-1774.591686946,-1625.312943427 -gdb_16340,CCC12OC1CC2C,3.01859,1.81979,1.40344,1.7655,74.58,-0.2434,0.0775,0.3209,987.1145,0.175942,-348.981138,-348.972653,-348.971709,-349.013942,31.966,-1873.665945411,-1886.116978989,-1897.379510521,-1740.752009103 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-gdb_16441,CC12CC1C1CCC21,3.94535,1.8622,1.65999,0.286,78.02,-0.2264,0.0873,0.3136,886.9568,0.178236,-311.822022,-311.814901,-311.813957,-311.852754,29.255,-1910.49507613,-1923.8026594931,-1935.065191025,-1776.5369648461 -gdb_16442,CC12CC1C1COC21,4.12346,1.911,1.71806,1.7834,70.82,-0.2384,0.0708,0.3093,837.7956,0.154526,-347.745384,-347.738523,-347.737579,-347.77598,27.497,-1726.0708085391,-1737.7638112451,-1747.840350767,-1605.1422941311 -gdb_16443,CC12CC1C1OCC21,4.13375,1.91275,1.69917,1.991,70.72,-0.2388,0.0708,0.3095,837.6653,0.154579,-347.745321,-347.738504,-347.73756,-347.775863,27.441,-1726.031275472,-1737.751888574,-1747.828428096,-1605.0688755781 -gdb_16444,CC12CN1C1COC21,4.26588,1.96098,1.7625,0.4876,67.15,-0.2284,0.0559,0.2843,807.7356,0.142787,-363.783407,-363.776668,-363.775723,-363.813914,26.712,-1601.326411902,-1612.206790453,-1621.689706461,-1486.71942316 -gdb_16445,CC12NC1C1COC21,4.18494,1.96792,1.73783,3.0184,67.68,-0.2235,0.0668,0.2903,813.5091,0.142995,-363.783302,-363.776585,-363.775641,-363.813795,26.705,-1601.260523457,-1612.1547072061,-1621.638250723,-1486.644749589 -gdb_16446,CC12NC1C1OCC21,4.34019,1.90762,1.71971,3.2387,67.56,-0.2241,0.068,0.292,817.6417,0.143,-363.783178,-363.776488,-363.775544,-363.813633,26.684,-1601.182712341,-1612.093838833,-1621.57738235,-1486.543093131 -gdb_16447,CC12OC1C1CCC21,4.159,1.93125,1.71867,1.7192,70.89,-0.2442,0.0777,0.3219,838.0898,0.153903,-347.751859,-347.744871,-347.743927,-347.782614,27.854,-1730.1339293141,-1741.747238377,-1751.823777899,-1609.305188837 -gdb_16448,CC12OC1C1COC21,4.28138,1.99853,1.76137,2.7617,63.79,-0.2399,0.0574,0.2972,792.6232,0.130173,-383.669578,-383.662917,-383.661973,-383.700083,26.027,-1542.1686284361,-1552.209399945,-1561.099947457,-1434.297948809 -gdb_16449,CC12OC1C1OCC21,4.44075,1.93897,1.74252,3.0403,63.65,-0.241,0.056,0.2971,796.5597,0.130163,-383.669332,-383.662696,-383.661752,-383.699799,26.016,-1542.0142612221,-1552.070720456,-1560.961267968,-1434.119736253 -gdb_16450,OC12CC1C1CCC21,4.03055,1.88772,1.6845,1.1512,70.46,-0.2327,0.0794,0.3121,837.3803,0.154528,-347.744784,-347.737915,-347.736971,-347.775297,28.159,-1725.694303139,-1737.3822857731,-1747.458825295,-1604.7137054841 -gdb_16451,OC12CC1C1COC21,4.21179,1.93867,1.74318,0.9586,63.25,-0.2379,0.067,0.305,788.6932,0.130833,-383.667685,-383.661118,-383.660174,-383.697995,26.363,-1540.9807538991,-1551.080511254,-1559.971058766,-1432.9877100171 -gdb_16452,OC12CC1C1OCC21,4.22583,1.94073,1.72617,1.7125,63.27,-0.2447,0.0673,0.312,788.1584,0.130802,-383.667555,-383.660982,-383.660037,-383.697888,26.363,-1540.8991777291,-1550.99517003,-1559.885090033,-1432.920566554 -gdb_16453,OC12CC1N1CCC21,4.17736,1.93814,1.72195,2.5455,67.11,-0.2103,0.0733,0.2837,808.5168,0.143095,-363.780849,-363.774175,-363.773231,-363.811198,27.099,-1599.72124388,-1610.642410516,-1620.125954033,-1485.0151087161 -gdb_16454,CC12C=CC3C1CC23,3.17372,2.86127,1.84798,0.1326,75.67,-0.217,0.0091,0.226,771.0793,0.155182,-310.61619,-310.60986,-310.608916,-310.646012,26.822,-1781.676263556,-1793.7031010501,-1803.779640572,-1660.518080854 -gdb_16455,CC12C=CC3C1CN23,3.28373,2.93264,1.9069,1.6045,71.91,-0.212,-0.0045,0.2075,742.4288,0.14349,-326.645912,-326.639657,-326.638713,-326.67572,26.102,-1651.7229147101,-1662.9076351261,-1672.391178643,-1536.9333208491 -gdb_16456,CC12C=CC3C1OC23,3.29277,2.88126,1.8593,1.741,67.97,-0.231,-0.0058,0.2252,735.9232,0.130477,-346.528561,-346.522341,-346.521397,-346.558337,25.798,-1590.3550445461,-1600.673175033,-1609.563722545,-1482.2829345301 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-gdb_16489,CC1C2CC3C2C13O,2.73034,2.58442,1.74086,1.1156,70.62,-0.2367,0.077,0.3137,821.2645,0.153967,-347.750439,-347.743235,-347.742291,-347.781262,28.947,-1729.242866534,-1740.7206336531,-1750.797173175,-1608.4567966691 -gdb_16490,CC1C2CC3N2C13C,2.75282,2.57283,1.72312,1.7324,74.25,-0.2358,0.087,0.3228,847.3648,0.166201,-327.881289,-327.873874,-327.87293,-327.912404,29.14,-1799.081480689,-1811.3153961531,-1821.98493168,-1671.741079319 -gdb_16491,CC1C2CN3C2C13C,2.73315,2.60625,1.74762,1.6707,74.49,-0.2308,0.0916,0.3225,841.3267,0.165829,-327.868773,-327.861336,-327.860392,-327.899926,29.261,-1791.227578045,-1803.447688311,-1814.117223838,-1663.911022017 -gdb_16492,CC1C2OC3C2C13C,2.83031,2.55803,1.75598,1.8037,70.57,-0.224,0.085,0.309,823.3964,0.153257,-347.74393,-347.736608,-347.735664,-347.774975,28.724,-1725.158410453,-1736.56213151,-1746.638671032,-1604.511647586 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-gdb_16497,OC1C2OC3C2C13O,3.02628,2.62399,1.83904,1.1718,55.48,-0.2254,0.0683,0.2937,725.9597,0.10686,-419.595051,-419.588613,-419.587668,-419.625259,25.658,-1359.0690323441,-1367.472005363,-1375.175933356,-1264.1269206441 -gdb_16498,CC12CC1C1CC2C1,3.50612,2.23333,1.89173,0.1784,77.71,-0.241,0.0968,0.3378,817.6008,0.179828,-311.835904,-311.829332,-311.828388,-311.865989,28.042,-1919.2061560681,-1932.8582418721,-1944.120773404,-1784.8420464611 -gdb_16499,CC12CC1C1CC2O1,3.61103,2.28285,1.9214,1.5781,70.02,-0.24,0.0919,0.3319,779.7881,0.155605,-347.754709,-347.748272,-347.747328,-347.784771,26.801,-1731.922329964,-1743.8813964861,-1753.957936008,-1610.65872575 -gdb_16500,CC12CN1C1CC2C1,3.58718,2.3153,1.95402,1.44,74.27,-0.2257,0.0988,0.3245,787.1226,0.168083,-327.875645,-327.869207,-327.868263,-327.90564,27.25,-1795.539819893,-1808.3868116501,-1819.056347177,-1667.496608443 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-gdb_16945,CC1=CC2CC1CO2,3.7492,1.9782,1.8357,1.798,72.03,-0.2298,0.0173,0.2471,822.1763,0.156129,-347.809939,-347.803312,-347.802368,-347.840377,26.759,-1766.579652034,-1778.4194918461,-1788.496031368,-1645.551991204 -gdb_16946,CC1=CC2CCC1C2,3.53891,1.95433,1.79709,0.2969,79.23,-0.2212,0.0317,0.2529,866.0691,0.180283,-311.892228,-311.885361,-311.884417,-311.922813,28.227,-1954.549972984,-1968.016943633,-1979.279475165,-1820.4996178771 -gdb_16947,CC1=CC2CCC1O2,3.71212,1.99426,1.82589,1.7354,71.6,-0.232,0.0213,0.2533,826.2728,0.156146,-347.813501,-347.806803,-347.805858,-347.84405,26.858,-1768.814839092,-1780.6101257651,-1790.686037778,-1647.856831761 -gdb_16948,CC1=CC2COC1C2,3.69955,2.01005,1.84722,1.3496,72.31,-0.2308,0.0183,0.2491,821.0543,0.156105,-347.809943,-347.803296,-347.802352,-347.840405,26.786,-1766.58216207,-1778.4094517021,-1788.485991224,-1645.569561456 -gdb_16949,CC1=CC2COC1O2,3.87833,2.06625,1.88801,1.7612,64.6,-0.2378,0.0083,0.246,778.9727,0.131972,-383.734293,-383.727838,-383.726894,-383.764689,25.355,-1582.777873371,-1592.9479117341,-1601.838459246,-1474.838795263 -gdb_16950,CC1=CC2OCC1O2,3.93192,2.02378,1.87339,2.1993,64.31,-0.2359,0.0071,0.243,781.8011,0.131983,-383.733748,-383.727302,-383.726357,-383.764139,25.337,-1582.435880966,-1592.6115669101,-1601.501486913,-1474.493665313 -gdb_16951,CC1CC2CC1C=C2,3.29726,2.13997,1.96452,0.211,77.83,-0.2317,0.0231,0.2547,823.7618,0.180513,-311.884921,-311.878272,-311.877328,-311.915179,27.974,-1949.9647647211,-1963.568532332,-1974.831063864,-1815.7092141711 -gdb_16952,CC1CC2OC1C=C2,3.41893,2.19928,2.00047,1.5988,70.12,-0.2434,0.0118,0.2552,783.1444,0.156361,-347.80588,-347.799422,-347.798478,-347.836063,26.605,-1764.032593003,-1775.978481836,-1786.055021358,-1642.8449173781 -gdb_16953,CC1OC2CC1C=C2,3.40933,2.24952,2.07383,1.3903,70.89,-0.2344,0.0092,0.2436,771.5924,0.156178,-347.806795,-347.800367,-347.799423,-347.83688,26.652,-1764.6067637381,-1776.571477841,-1786.648017363,-1643.357592231 -gdb_16954,CC1OC2OC1C=C2,3.55389,2.31013,2.11401,1.7563,63.11,-0.243,-0.0016,0.2413,731.3492,0.132038,-383.730742,-383.724525,-383.723581,-383.760724,25.224,-1580.5495889121,-1590.868974417,-1599.759521929,-1472.350722078 -gdb_16955,OC1CC2CC1C=C2,3.32154,2.21837,2.02656,1.5691,70.42,-0.2354,0.0104,0.2458,770.7802,0.157149,-347.811109,-347.804791,-347.803847,-347.841112,26.631,-1767.313837564,-1779.347577657,-1789.424117179,-1646.013210319 -gdb_16956,OC1CC2OC1C=C2,3.46192,2.28841,2.06496,1.9354,63.09,-0.2412,0.0135,0.2547,731.1691,0.132625,-383.7293,-383.723018,-383.722074,-383.759385,25.493,-1579.6447209341,-1589.923318354,-1598.813865866,-1471.510487527 -gdb_16957,CC1CC2CC1CO2,3.26524,2.05748,1.89658,1.6551,73.13,-0.2347,0.0807,0.3154,838.5941,0.180375,-349.022167,-349.015363,-349.014419,-349.052809,27.904,-1899.4120121721,-1912.917888379,-1924.180419911,-1765.1414014061 -gdb_16958,CC1CC2CCC1C2,3.10274,2.02165,1.8452,0.1134,79.98,-0.2803,0.0775,0.3577,884.3106,0.204554,-313.101343,-313.094318,-313.093374,-313.132134,29.346,-2085.428897605,-2100.57382732,-2113.022350862,-1938.1368475801 -gdb_16959,CC1CC2CCC1O2,3.23171,2.06779,1.87089,1.4228,72.47,-0.248,0.0773,0.3253,844.2647,0.180625,-349.027338,-349.020473,-349.019529,-349.058149,27.931,-1902.656861211,-1916.124459369,-1927.386990901,-1768.4922994661 -gdb_16960,CC1CC2COC1C2,3.22286,2.13458,1.93571,1.575,73.13,-0.2361,0.0811,0.3172,828.3393,0.180289,-349.024228,-349.01738,-349.016436,-349.054884,27.919,-1900.705308221,-1914.1835740321,-1925.446105564,-1766.4434825811 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-gdb_16965,CC1OC2CCC1O2,3.3501,2.17637,1.99078,1.7363,65.67,-0.2456,0.0846,0.3302,788.0332,0.156345,-384.956671,-384.950051,-384.949107,-384.987226,26.502,-1721.979449859,-1733.823054725,-1743.899594247,-1600.76918391 -gdb_16966,CC1OC2COC1C2,3.3241,2.24374,2.04852,1.2458,66.44,-0.2388,0.0918,0.3306,774.841,0.156099,-384.946763,-384.940211,-384.939267,-384.977107,26.51,-1715.762090687,-1727.648366165,-1737.724905687,-1594.419420339 -gdb_16967,OC1CC2CC1CO2,3.2843,2.12811,1.95682,1.125,65.67,-0.2434,0.0698,0.3132,785.0114,0.156682,-384.947579,-384.940947,-384.940003,-384.978156,26.817,-1716.2741380311,-1728.1102127891,-1738.186752311,-1595.0776772801 -gdb_16968,OC1CC2CCC1C2,3.13759,2.10577,1.91177,1.3233,72.88,-0.2561,0.077,0.3331,828.0424,0.180946,-349.027401,-349.020577,-349.019633,-349.058053,28.204,-1902.696394278,-1916.189720305,-1927.452251837,-1768.432058602 -gdb_16969,OC1CC2CCC1O2,3.24875,2.17158,1.94597,1.7993,65.47,-0.2502,0.0703,0.3206,786.78,0.157043,-384.952421,-384.945797,-384.944852,-384.983029,26.752,-1719.3125366091,-1731.1536314391,-1741.229543452,-1598.1355286371 -gdb_16970,OC1CC2COC1C2,3.24355,2.24328,2.01687,2.436,65.73,-0.2441,0.0783,0.3224,770.1778,0.157351,-384.95165,-384.945351,-384.944407,-384.981798,26.161,-1718.82872717,-1730.8737624251,-1740.950301947,-1597.3630650581 -gdb_16971,OC1CC2COC1O2,3.37099,2.30932,2.05194,1.8733,58.24,-0.2534,0.0798,0.3332,730.117,0.133444,-420.880033,-420.873954,-420.87301,-420.910082,24.64,-1537.5551822681,-1547.960536506,-1556.851084018,-1429.1423348651 -gdb_16972,OC1CC2OCC1O2,3.43322,2.2147,2.00571,2.3303,58.49,-0.2499,0.0657,0.3156,741.2095,0.132939,-420.876247,-420.869894,-420.86895,-420.906583,25.168,-1535.179433194,-1545.412849966,-1554.303397478,-1426.946680874 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-gdb_17057,CCC1C2CC1C2O,3.64779,1.44338,1.24067,1.6301,75.17,-0.251,0.073,0.324,1063.7785,0.177502,-348.951391,-348.943417,-348.942473,-348.983668,30.999,-1854.9994351881,-1867.7711258651,-1879.033657397,-1721.7548016371 -gdb_17058,CCC1C2OC1C2C,3.7785,1.42044,1.22965,1.8859,75.47,-0.2337,0.0881,0.3218,1086.8838,0.176326,-348.939796,-348.9316,-348.930656,-348.972332,31.163,-1847.723468333,-1860.3558520121,-1871.618383544,-1714.641359613 -gdb_17059,CCC1C2OC1C2O,3.86309,1.44811,1.25552,1.7124,68.17,-0.2382,0.0633,0.3014,1028.0581,0.152836,-384.86683,-384.858937,-384.857992,-384.899069,29.867,-1665.6034137901,-1676.6481996991,-1686.724111712,-1545.449872997 -gdb_17060,CCN1C2CC1C2O,3.1462,1.81044,1.38721,2.0521,73.08,-0.1994,0.0722,0.2716,967.4953,0.164868,-364.975003,-364.966997,-364.966053,-365.00746,30.66,-1721.212006352,-1733.074436488,-1743.743972015,-1594.457698388 -gdb_17061,COC1C2CC1C2C,3.82014,1.51024,1.29592,1.1196,76.09,-0.2456,0.0988,0.3444,1038.3113,0.177203,-348.943281,-348.935256,-348.934312,-348.975596,30.522,-1849.9103371981,-1862.650024916,-1873.912556448,-1716.689548989 -gdb_17062,COC1C2CC1C2O,3.89208,1.54974,1.3268,2.0049,68.64,-0.2432,0.0777,0.3208,978.6842,0.153678,-384.871402,-384.863689,-384.862744,-384.903407,29.267,-1668.472384938,-1679.6301224671,-1689.70603448,-1548.1720070391 -gdb_17063,COC1C2CC1N2C,5.85552,1.28581,1.24919,0.927,73.27,-0.2138,0.0925,0.3063,1056.4884,0.164881,-364.96739,-364.959438,-364.958493,-364.999596,29.944,-1716.4347803351,-1728.331095957,-1739.000003975,-1589.522967612 -gdb_17064,COC1C2NC1C2O,3.91481,1.54944,1.3201,2.8414,65.66,-0.2366,0.0677,0.3043,967.6731,0.141888,-400.90112,-400.893439,-400.892495,-400.933243,28.612,-1538.516526056,-1548.80516362,-1558.288707137,-1424.667568186 -gdb_17065,COC1C2OC1C2C,3.95205,1.50516,1.29059,2.743,68.82,-0.2332,0.0817,0.3149,1012.8576,0.152258,-384.851314,-384.843315,-384.84237,-384.883803,29.556,-1655.866984146,-1666.845254101,-1676.921166114,-1535.870320603 -gdb_17066,COC1C2OC1C2O,3.99201,1.54767,1.31703,2.1711,61.59,-0.2373,0.0582,0.2955,954.6529,0.12876,-420.778479,-420.770784,-420.76984,-420.810674,28.263,-1473.8291332821,-1483.220432976,-1492.110980488,-1366.762920193 -gdb_17067,OCC1C2CC1C2O,3.71023,1.44612,1.24056,1.2796,67.88,-0.2573,0.0662,0.3234,1012.6504,0.154225,-384.87179,-384.864084,-384.86314,-384.903834,29.679,-1668.71585843,-1679.8779885221,-1689.954528044,-1548.439953382 -gdb_17068,OCC1C2NC1C2O,3.85223,1.45265,1.25884,3.2012,64.9,-0.2367,0.0676,0.3043,990.0933,0.142632,-400.909282,-400.901601,-400.900657,-400.941406,28.968,-1543.6382545141,-1553.926892078,-1563.410435595,-1429.789924153 -gdb_17069,OCC1C2OC1C2O,3.9723,1.46711,1.2728,0.4774,61.1,-0.2398,0.0632,0.303,969.3084,0.129437,-420.786449,-420.778777,-420.777833,-420.818532,28.569,-1478.8303800121,-1488.236112413,-1497.126659925,-1371.6938859151 -gdb_17070,C1CC(C1)CC2CC2,5.78211,0.95801,0.92078,0.0659,82.6,-0.2672,0.0914,0.3586,1357.1684,0.201306,-313.049144,-313.040796,-313.039852,-313.082584,31.695,-2052.673555314,-2066.9882906221,-2079.436814164,-1907.04377663 -gdb_17071,C(C1CC1)C1CCO1,5.30479,1.14283,1.02301,1.6115,75.19,-0.2387,0.0913,0.33,1200.0455,0.177522,-348.972268,-348.964098,-348.963154,-349.005818,29.977,-1868.099940581,-1880.748639494,-1892.011171026,-1735.654125987 -gdb_17072,C1CC1CC2COC2,6.0988,0.95883,0.92798,1.9228,74.82,-0.2415,0.082,0.3235,1302.3134,0.177584,-348.967147,-348.958911,-348.957967,-349.001083,29.848,-1864.8864669921,-1877.4937503111,-1888.756281843,-1732.6828708721 -gdb_17073,C1CC(C1)CN2CC2,5.96197,1.00622,0.96714,1.0237,79.8,-0.2296,0.0902,0.3198,1289.902,0.189635,-329.08282,-329.074675,-329.073731,-329.116013,30.579,-1925.2013770541,-1938.7543164361,-1950.609843973,-1785.7939776141 -gdb_17074,C(C1CCO1)N1CC1,5.5344,1.19833,1.06878,1.851,72.22,-0.2301,0.0877,0.3179,1140.104,0.165853,-365.006047,-364.998095,-364.997151,-365.039237,28.895,-1740.6923957481,-1752.58871137,-1763.258246897,-1614.3980518811 -gdb_17075,C(C1CO1)C1CCC1,5.47524,1.09479,0.98021,1.6712,75.37,-0.2614,0.0923,0.3537,1228.8068,0.177348,-348.972057,-348.963953,-348.963009,-349.005406,29.96,-1867.967536182,-1880.657650689,-1891.920182221,-1735.395592279 -gdb_17076,C(C1CO1)C1CCO1,6.34426,1.03306,0.98915,2.4394,68.46,-0.2451,0.0783,0.3234,1211.3908,0.153579,-384.895493,-384.887534,-384.88659,-384.929098,28.241,-1683.589704257,-1694.593074572,-1704.669614094,-1564.293340758 -gdb_17077,C(C1CO1)C1COC1,5.50605,1.12443,1.01316,3.1392,67.62,-0.2405,0.0809,0.3215,1158.3948,0.153726,-384.889939,-384.881983,-384.881039,-384.923644,28.071,-1680.1045192711,-1691.109772113,-1701.186311635,-1560.870906672 -gdb_17078,C1CN1CC2COC2,6.16115,1.02403,0.99378,2.6501,72.12,-0.2386,0.0857,0.3243,1221.089,0.165978,-365.001037,-364.993039,-364.992094,-365.034668,28.681,-1737.5485756581,-1749.416025866,-1760.084933884,-1611.53096326 -gdb_17079,C1CC(C1)OC2CC2,5.67395,1.13544,1.01849,0.9809,75.79,-0.2367,0.0827,0.3194,1204.2886,0.177041,-348.969268,-348.961221,-348.960277,-349.002462,30.323,-1866.217413581,-1878.9432961011,-1890.205827633,-1733.548205783 -gdb_17080,C1CC1OC2COC2,5.86053,1.13751,1.02817,2.1332,68.22,-0.2454,0.0746,0.32,1154.0329,0.153135,-384.885082,-384.877158,-384.876214,-384.918537,28.563,-1677.0567080581,-1688.082041188,-1698.15858071,-1557.666218209 -gdb_17081,C1CC1N=C2CCO2,6.96862,1.06552,1.01011,2.0896,74.64,-0.2281,0.0297,0.2578,1193.6168,0.142649,-363.842231,-363.834688,-363.833744,-363.87478,27.655,-1638.2390013181,-1648.6148626331,-1658.09840615,-1524.913385954 -gdb_17082,C#CC1=CC2CC1C2,5.35969,1.51441,1.43979,0.8689,80.26,-0.2144,-0.0228,0.1916,906.5369,0.131689,-309.408594,-309.402082,-309.401138,-309.439006,26.503,-1651.750525106,-1661.8860504741,-1670.776597986,-1544.3335344861 -gdb_17083,C#CC1=CC2CC1O2,5.63145,1.5265,1.44972,1.6854,72.34,-0.2274,-0.0366,0.1908,870.3687,0.10733,-345.323522,-345.317176,-345.316232,-345.353864,25.217,-1462.0338466091,-1470.4958054741,-1478.200360976,-1367.687868459 -gdb_17084,N#CC1=CC2CC1C2,5.36842,1.52311,1.4485,4.703,73.37,-0.2485,-0.0482,0.2003,880.272,0.12168,-325.514376,-325.508272,-325.507327,-325.544604,24.203,-1569.5255108,-1579.027879587,-1587.324803585,-1468.370432491 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-gdb_17169,CCC12CC3C1CC23,3.76455,1.80998,1.54174,0.226,79.16,-0.2792,0.0945,0.3737,924.9486,0.177801,-311.801968,-311.794684,-311.79374,-311.833366,28.99,-1897.911010644,-1911.1163100401,-1922.378841572,-1764.3708203541 -gdb_17170,CCC12CC3C1CN23,3.84777,1.88475,1.61306,1.594,75.58,-0.2257,0.094,0.3197,885.1572,0.166054,-327.835656,-327.828458,-327.827514,-327.866988,28.301,-1770.446362492,-1782.8164474091,-1793.485982936,-1643.2421305751 -gdb_17171,CCC12CC3C1OC23,3.86295,1.81841,1.53721,1.8514,71.26,-0.2289,0.0783,0.3072,893.0927,0.153481,-347.715223,-347.708087,-347.707143,-347.74659,27.802,-1707.14450959,-1718.664947321,-1728.741486843,-1586.6998046211 -gdb_17172,CCC12CN3C1CC23,3.9245,1.78639,1.53932,1.9981,75.19,-0.2249,0.0853,0.3101,910.401,0.166054,-327.833427,-327.826207,-327.825263,-327.86486,28.293,-1769.047644931,-1781.4039246501,-1792.073460177,-1641.9067914231 -gdb_17173,CCC12NC3C1NC23,3.93248,1.83179,1.56578,1.2549,71.61,-0.2219,0.0654,0.2873,883.2566,0.154952,-343.871731,-343.864657,-343.863713,-343.903051,27.623,-1644.479578323,-1656.0382941031,-1666.114833625,-1523.645190265 -gdb_17174,CCC12NC3C1OC23,3.99511,1.81862,1.55483,1.5239,67.54,-0.2345,0.0566,0.2911,871.6288,0.141877,-363.748749,-363.741713,-363.740768,-363.780086,27.167,-1579.57820498,-1590.272213358,-1599.755129366,-1465.492048708 -gdb_17175,CCC12OC3C1CC23,3.99235,1.83166,1.59087,1.6526,71.37,-0.2275,0.0873,0.3148,880.6921,0.153394,-347.71922,-347.712064,-347.71112,-347.750607,27.889,-1709.652663063,-1721.160550614,-1731.237090136,-1589.220508274 -gdb_17176,CCC12OC3C1NC23,4.04347,1.84113,1.59022,0.9705,67.82,-0.2351,0.0615,0.2966,862.998,0.141826,-363.751221,-363.744168,-363.743224,-363.782563,27.208,-1581.129407228,-1591.812747953,-1601.29629147,-1467.046388501 -gdb_17177,CCC12OC3C1OC23,4.11644,1.82479,1.57816,0.5853,63.9,-0.2428,0.0537,0.2965,851.7219,0.12871,-383.62738,-383.620377,-383.619433,-383.658723,26.735,-1515.6890036541,-1525.515167085,-1534.405714597,-1408.344176569 -gdb_17178,COC12CC3C1CC23,3.86743,1.97153,1.64742,1.0965,72.18,-0.2457,0.0979,0.3436,851.5181,0.154057,-347.719704,-347.712678,-347.711734,-347.750895,27.378,-1709.956377419,-1721.54584114,-1731.622380662,-1589.401230866 -gdb_17179,COC12CC3C1OC23,4.01718,1.95528,1.63144,2.5965,64.4,-0.2285,0.0769,0.3054,823.9542,0.129603,-383.629721,-383.622839,-383.621895,-383.660943,26.207,-1517.1580022231,-1527.0600942431,-1535.950641755,-1409.737246549 -gdb_17180,COC12CN3C1CC23,4.0381,1.94191,1.64248,1.7351,68.57,-0.2426,0.0862,0.3287,837.6017,0.142319,-363.753488,-363.746517,-363.745573,-363.784735,26.642,-1582.551970131,-1593.286766594,-1602.770310111,-1468.409338049 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-gdb_17185,OCC12NC3C1OC23,4.06191,1.86584,1.59094,1.4437,60.7,-0.2349,0.054,0.2889,815.8114,0.118424,-399.667496,-399.660655,-399.659711,-399.698666,25.879,-1392.2579833541,-1401.29662299,-1409.594174497,-1291.181971179 -gdb_17186,OCC12OC3C1CC23,4.12153,1.85901,1.61233,2.0151,64.12,-0.2393,0.0679,0.3073,827.6506,0.13036,-383.639385,-383.632622,-383.631678,-383.670379,26.296,-1523.222249199,-1533.1990147901,-1542.089562302,-1415.6584214731 -gdb_17187,OCC12OC3C1NC23,4.17324,1.86635,1.609,2.2892,60.59,-0.2403,0.0488,0.2891,810.7427,0.11872,-399.670727,-399.66405,-399.663105,-399.701705,25.66,-1394.2854649331,-1403.427016045,-1411.723940043,-1293.08897103 -gdb_17188,OCC12OC3C1OC23,4.24939,1.84787,1.59571,1.2919,56.73,-0.2473,0.0404,0.2877,799.707,0.105576,-419.546465,-419.539829,-419.538885,-419.577462,25.194,-1328.5808800701,-1336.859606307,-1344.564161809,-1234.133872971 -gdb_17189,CC1C2CC1C21CC1,4.63726,1.59293,1.4163,0.1599,80.37,-0.2634,0.1056,0.369,969.1143,0.177739,-311.799549,-311.792211,-311.791267,-311.830588,29.769,-1896.393066373,-1909.5644802831,-1920.827011815,-1762.627600352 -gdb_17190,CC1C2CC1C21CO1,4.92193,1.5959,1.43486,1.8996,72.45,-0.253,0.0982,0.3512,925.2272,0.154075,-347.726092,-347.719061,-347.718116,-347.756915,28.025,-1713.964904911,-1725.5512310871,-1735.6271431,-1593.1788350461 -gdb_17191,CC1C2OC1C21CC1,4.98336,1.58773,1.42176,1.8258,73.06,-0.2323,0.0885,0.3208,937.9651,0.153176,-347.712282,-347.705088,-347.704144,-347.743227,28.64,-1705.2990056211,-1716.78304783,-1726.859587352,-1584.589491854 -gdb_17192,CC1C2OC1C21CN1,5.14152,1.59341,1.43372,2.6462,69.28,-0.237,0.078,0.3149,913.1917,0.141998,-363.753282,-363.746276,-363.745332,-363.784078,27.694,-1582.4227032771,-1593.135536925,-1602.619080442,-1467.997064636 -gdb_17193,CC1C2OC1C21CO1,5.27979,1.59452,1.44102,3.1886,65.34,-0.2451,0.0741,0.3192,894.3989,0.129339,-383.63556,-383.628678,-383.627734,-383.666282,26.896,-1520.8220272741,-1530.724119294,-1539.614666806,-1413.0875171 -gdb_17194,CN1C2CC1C21CN1,3.36792,2.19612,1.60485,1.4835,72.96,-0.2169,0.0756,0.2925,846.9246,0.154427,-343.866822,-343.859741,-343.858797,-343.897653,28.219,-1641.399136642,-1652.953459859,-1663.029999381,-1520.257896683 -gdb_17195,CN1C2CC1C21CO1,3.42347,2.20085,1.61483,1.4352,69.06,-0.225,0.0802,0.3052,828.8245,0.141738,-363.751379,-363.744396,-363.743451,-363.782183,27.454,-1581.22855365,-1591.955820005,-1601.438736013,-1466.807935081 -gdb_17196,OC1C2CC1C21CC1,4.74312,1.61909,1.43735,1.4502,72.51,-0.2512,0.0735,0.3248,912.6845,0.154294,-347.726498,-347.719484,-347.71854,-347.757213,28.508,-1714.219673565,-1725.8166673941,-1735.893206916,-1593.365832728 -gdb_17197,OC1C2CC1C21CN1,4.99437,1.61698,1.45526,2.6622,68.84,-0.2368,0.0768,0.3136,886.5714,0.14334,-363.768558,-363.761742,-363.760798,-363.799103,27.469,-1592.008530761,-1602.840591119,-1612.324134636,-1477.425387361 -gdb_17198,OC1C2CC1C21CO1,5.0466,1.61986,1.45484,0.3926,64.71,-0.2482,0.0639,0.312,869.7515,0.130486,-383.651076,-383.644337,-383.643392,-383.681613,26.846,-1530.558456918,-1540.5502827251,-1549.440202728,-1422.707857579 -gdb_17199,OC1C2NC1C21CN1,5.20978,1.6134,1.45466,2.1194,65.19,-0.2395,0.0683,0.3078,869.7325,0.132314,-379.806919,-379.80043,-379.799486,-379.837253,26.232,-1467.476232166,-1477.624307714,-1486.514855226,-1359.138058334 -gdb_17200,OC1C2NC1C21CO1,5.38472,1.61091,1.46145,1.4718,61.4,-0.2509,0.0728,0.3237,851.3391,0.119567,-399.689693,-399.683307,-399.682362,-399.719977,25.5,-1406.186800627,-1415.510956858,-1423.807880856,-1304.554815478 -gdb_17201,OC1C2OC1C21CC1,5.1578,1.61248,1.44657,1.9012,65.32,-0.2489,0.0698,0.3187,880.4216,0.130247,-383.641157,-383.63451,-383.633566,-383.671649,26.769,-1524.3341951471,-1534.383751782,-1543.274299294,-1416.455357903 -gdb_17202,OC1C2OC1C21CN1,5.32403,1.61752,1.45795,2.0722,61.61,-0.2479,0.0621,0.31,856.3039,0.119009,-399.680899,-399.674429,-399.673485,-399.711251,25.857,-1400.6684864811,-1409.939931956,-1418.237483463,-1299.079171944 -gdb_17203,OC1C2OC1C21CO1,5.47303,1.61771,1.46472,2.0828,57.76,-0.2591,0.0534,0.3125,838.0189,0.106269,-419.562164,-419.555806,-419.554862,-419.592452,25.101,-1338.4321438611,-1346.8853176,-1354.589873102,-1243.540232881 -gdb_17204,C1CC11CC2CCC12,4.08883,1.76137,1.52953,0.168,78.42,-0.2549,0.0837,0.3386,917.6907,0.178442,-311.82899,-311.821812,-311.820867,-311.860661,28.752,-1914.867558842,-1928.1393741921,-1939.401278215,-1781.498678509 -gdb_17205,C1CC11CC2COC12,4.27777,1.81279,1.56675,1.6825,71.64,-0.2371,0.0701,0.3072,870.1794,0.154774,-347.751344,-347.744468,-347.743524,-347.782549,26.984,-1729.8107621791,-1741.4943522501,-1751.570891772,-1609.2644007521 -gdb_17206,C1CC11CC2OCC12,4.35582,1.76663,1.55096,1.7187,71.38,-0.239,0.0733,0.3123,874.0302,0.154702,-347.751229,-347.744395,-347.743451,-347.782251,27.028,-1729.7385986441,-1741.4485440931,-1751.525083615,-1609.07740307 -gdb_17207,C1CC11NC2COC12,4.48073,1.82626,1.59012,2.2543,68.22,-0.2192,0.0708,0.2901,846.4987,0.143204,-363.789515,-363.782782,-363.781838,-363.820449,26.505,-1605.159236874,-1616.043380479,-1625.526923996,-1490.820194475 -gdb_17208,C1CC11OC2CCC12,4.44546,1.79285,1.58683,1.5904,71.51,-0.2225,0.0757,0.2982,869.9586,0.154261,-347.754218,-347.74731,-347.746365,-347.785347,27.401,-1731.614223045,-1743.2777328281,-1753.353644841,-1611.020170934 -gdb_17209,C1CC11OC2COC12,4.5853,1.85466,1.63049,1.0707,64.66,-0.2339,0.0592,0.293,821.8376,0.130506,-383.672912,-383.666317,-383.665373,-383.703691,25.634,-1544.2607434421,-1554.342930545,-1563.233478057,-1436.562001281 -gdb_17210,C1NC11CC2COC12,4.35369,1.82392,1.5704,1.0638,67.97,-0.236,0.061,0.2969,847.8817,0.14357,-363.792434,-363.785729,-363.784785,-363.823473,26.077,-1606.990935645,-1617.892649502,-1627.376193019,-1492.717781691 -gdb_17211,C1NC11CC2OCC12,4.4384,1.77692,1.5552,1.8637,67.75,-0.244,0.0657,0.3097,851.5801,0.143464,-363.79257,-363.785893,-363.784949,-363.823491,26.132,-1607.076276869,-1617.995560978,-1627.479104495,-1492.729076853 -gdb_17212,C1NC11CN2CCC12,4.3134,1.79883,1.56046,2.3043,71.21,-0.213,0.0642,0.2772,868.496,0.155769,-343.904609,-343.897788,-343.896844,-343.935754,26.816,-1665.110819225,-1676.828294782,-1686.904834304,-1544.166617092 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-gdb_17217,C#CC12CC3CC1C23,5.34244,1.67427,1.52151,0.9814,76.21,-0.2306,0.0423,0.2729,857.8412,0.131068,-309.385702,-309.379183,-309.378239,-309.415988,26.59,-1637.385589078,-1647.5167218831,-1656.407269395,-1529.8895323241 -gdb_17218,C#CC12CC3CC1N23,5.56485,1.70715,1.54128,1.8483,72.27,-0.2399,0.0229,0.2628,833.9192,0.119569,-325.433382,-325.426981,-325.426037,-325.463609,25.604,-1518.701046854,-1528.0170454681,-1536.314596975,-1417.5453410361 -gdb_17219,C#CC12CC3CN1C23,5.45065,1.7183,1.55744,2.0593,72.52,-0.2362,0.033,0.2692,830.2927,0.119321,-325.421194,-325.414826,-325.413882,-325.451371,25.64,-1511.0529671621,-1520.3896735731,-1528.68722508,-1409.8658858941 -gdb_17220,C#CC12CC3OC1C23,5.5841,1.68318,1.54072,1.4033,68.63,-0.2284,0.0319,0.2602,818.8307,0.106645,-345.298267,-345.29195,-345.291006,-345.328461,25.268,-1446.1861068141,-1454.6662634401,-1462.370818942,-1351.7472573321 -gdb_17221,C#CC12CN3CC1C23,5.63326,1.68002,1.53116,1.1398,72.44,-0.2266,0.0329,0.2595,836.0245,0.11942,-325.412098,-325.405717,-325.404773,-325.442305,25.67,-1505.345145298,-1514.673694092,-1522.971245599,-1404.1768893 -gdb_17222,C#CC12OC3CC1C23,5.60272,1.73,1.58365,1.9903,68.76,-0.2288,0.0162,0.245,809.9574,0.106627,-345.296566,-345.290286,-345.289342,-345.326705,25.162,-1445.118714005,-1453.622088464,-1461.326643966,-1350.645351528 -gdb_17223,N#CC12CC3CC1C23,5.32494,1.6931,1.53527,4.5585,70.21,-0.2688,0.0211,0.2899,830.7761,0.12103,-325.493357,-325.487239,-325.486295,-325.523455,24.313,-1556.335899129,-1565.82948279,-1574.127034297,-1455.09924465 -gdb_17224,N#CC12CC3CC1N23,5.54797,1.72545,1.55409,4.8692,66.36,-0.2701,0.0001,0.2702,807.8171,0.10937,-341.538407,-341.532381,-341.531437,-341.568455,23.451,-1436.001008235,-1444.663142471,-1452.367697973,-1341.110352273 -gdb_17225,N#CC12CC3CN1C23,5.43501,1.73748,1.57186,5.2791,66.57,-0.2657,0.0108,0.2765,803.8013,0.109159,-341.526772,-341.520781,-341.519837,-341.55677,23.47,-1428.69994102,-1437.384038071,-1445.088593573,-1333.777909608 -gdb_17226,N#CC12CC3NC1C23,5.45874,1.70232,1.5509,4.6477,66.5,-0.2414,0.0152,0.2567,808.3272,0.109479,-341.522979,-341.516979,-341.516035,-341.553004,23.676,-1426.319799383,-1434.998248853,-1442.702804355,-1331.414710714 -gdb_17227,N#CC12CC3OC1C23,5.5665,1.70148,1.55417,3.7185,62.85,-0.2579,0.0098,0.2677,792.2817,0.096541,-361.404611,-361.39869,-361.397746,-361.434618,23.015,-1364.313752566,-1372.153222503,-1379.264782,-1276.134932868 -gdb_17228,N#CC12CN3CC1C23,5.61278,1.69828,1.54452,3.2688,66.6,-0.2513,0.0106,0.2619,809.305,0.109287,-341.518357,-341.512362,-341.511418,-341.548385,23.458,-1423.419452785,-1432.1010398,-1439.805595302,-1328.516246643 -gdb_17229,N#CC12NC3CC1C23,5.47529,1.72455,1.5701,4.5728,66.6,-0.2398,0.0054,0.2452,804.3467,0.109438,-341.521136,-341.515139,-341.514195,-341.551152,23.66,-1425.163300296,-1433.843632293,-1441.548187795,-1330.252564046 -gdb_17230,N#CC12OC3CC1C23,5.59,1.74883,1.59817,4.9027,62.89,-0.2576,-0.0075,0.2501,783.8643,0.096396,-361.400343,-361.394437,-361.393493,-361.430305,23.014,-1361.635544154,-1369.484426726,-1376.595986223,-1273.428486551 -gdb_17231,O=CC12CC3CC1C23,4.86458,1.77408,1.55182,2.9806,69.82,-0.2437,-0.0222,0.2215,834.3482,0.131256,-346.565048,-346.558539,-346.557595,-346.595711,25.251,-1613.250965429,-1623.387745815,-1632.278293327,-1505.735455896 -gdb_17232,O=CC12CC3CC1N23,5.27081,1.70616,1.53209,3.211,66.06,-0.2503,-0.0316,0.2187,828.8011,0.119767,-362.612681,-362.60631,-362.605366,-362.643254,24.354,-1494.5369302821,-1503.871126657,-1512.168678164,-1393.342318906 -gdb_17233,O=CC12CC3CN1C23,5.16399,1.72799,1.54491,3.4073,66.23,-0.25,-0.0288,0.2212,823.905,0.119614,-362.60209,-362.595761,-362.594817,-362.632594,24.347,-1487.890982463,-1497.2515342161,-1505.549085723,-1386.653072966 -gdb_17234,O=CC12CC3OC1C23,5.07681,1.78469,1.58244,2.5122,62.59,-0.2442,-0.0284,0.2158,793.3759,0.106748,-382.477115,-382.470769,-382.469825,-382.50773,24.024,-1421.7389836831,-1430.200315039,-1437.904870541,-1327.308291818 -gdb_17235,O=CC12CN3CC1C23,5.12231,1.77552,1.56066,1.6315,65.92,-0.2353,-0.0319,0.2034,813.0369,0.119501,-362.589804,-362.583392,-362.582448,-362.620467,24.428,-1480.1814068891,-1489.489875395,-1497.787426902,-1379.043271323 -gdb_17236,O=CC12OC3CC1C23,5.11167,1.80973,1.5986,2.7697,62.47,-0.2455,-0.0348,0.2107,791.8213,0.106665,-382.477275,-382.470964,-382.470019,-382.507811,24.005,-1421.8393851231,-1430.322679294,-1438.026607287,-1327.359120047 -gdb_17237,CCC12CC3CC1C23,4.31597,1.58593,1.52626,0.2951,78.28,-0.2383,0.0935,0.3318,950.8165,0.178303,-311.825774,-311.818471,-311.817527,-311.857169,29.125,-1912.8494898981,-1926.042866623,-1937.305398155,-1779.307417081 -gdb_17238,CCC12CC3CC1N23,4.89792,1.63326,1.47836,1.5933,74.5,-0.2362,0.0943,0.3305,929.1037,0.166896,-327.877933,-327.87073,-327.869786,-327.909314,28.201,-1796.975560485,-1809.342507857,-1820.012043384,-1669.8020765091 -gdb_17239,CCC12CC3CN1C23,4.35977,1.65219,1.58628,1.5553,74.59,-0.2316,0.0894,0.321,913.0427,0.166552,-327.866551,-327.859338,-327.858394,-327.89801,28.279,-1789.8332530471,-1802.193925329,-1812.863460856,-1662.7087147731 -gdb_17240,CCC12CC3OC1C23,4.47092,1.59574,1.54967,1.8678,70.61,-0.2241,0.0793,0.3034,910.3924,0.153914,-347.738541,-347.731422,-347.730478,-347.769906,27.805,-1721.776764452,-1733.3078698361,-1743.384409358,-1601.3308044651 -gdb_17241,CCC12CN3CC1C23,4.51225,1.58802,1.53038,1.8445,74.35,-0.219,0.0822,0.3012,930.2448,0.166648,-327.852754,-327.845556,-327.844612,-327.88414,28.267,-1781.175511374,-1793.545596291,-1804.215131818,-1654.0051649431 -gdb_17242,CCC12OC3CC1C23,4.44508,1.66491,1.62304,1.559,70.9,-0.2251,0.0869,0.312,890.9333,0.153984,-347.743367,-347.736258,-347.735314,-347.774679,27.799,-1724.805122886,-1736.3425033601,-1746.419042882,-1604.325904922 -gdb_17243,COC12CC3CC1C23,4.50135,1.70849,1.61793,0.8718,71.27,-0.2342,0.101,0.3352,875.9345,0.154343,-347.737983,-347.730944,-347.73,-347.769107,27.589,-1721.42661443,-1733.007920534,-1743.084460056,-1600.829424774 -gdb_17244,COC12CC3OC1C23,4.66889,1.71798,1.64225,1.0445,63.6,-0.2169,0.078,0.295,836.5918,0.129959,-383.649808,-383.64294,-383.641996,-383.680959,26.268,-1529.7627755061,-1539.673652652,-1548.564200164,-1422.297466693 -gdb_17245,COC12CN3CC1C23,4.70022,1.71406,1.62408,2.0568,67.57,-0.2173,0.0812,0.2984,855.1491,0.142659,-363.764236,-363.757301,-363.756357,-363.795349,26.725,-1589.296436863,-1600.05382365,-1609.537367167,-1475.069718575 -gdb_17246,OCC12CC3CC1C23,4.42315,1.59754,1.52937,1.7198,71.07,-0.2471,0.0804,0.3275,901.0584,0.155087,-347.746848,-347.739836,-347.738892,-347.778012,27.717,-1726.989481715,-1738.5877305621,-1748.664270084,-1606.417392419 -gdb_17247,OCC12CC3CC1N23,4.97662,1.67601,1.5288,2.1085,67.16,-0.2469,0.0818,0.3287,865.0891,0.143939,-363.800571,-363.793798,-363.792853,-363.831523,26.524,-1612.096976378,-1622.9560196231,-1632.438935631,-1497.769229141 -gdb_17248,OCC12CC3CN1C23,4.42902,1.7018,1.60729,2.3554,67.24,-0.2424,0.0839,0.3263,856.2633,0.143641,-363.788113,-363.781307,-363.780363,-363.819227,26.611,-1604.2794692561,-1615.1178047041,-1624.601348221,-1490.053378477 -gdb_17249,OCC12CC3OC1C23,4.58479,1.60233,1.54662,2.2384,63.41,-0.2304,0.0599,0.2903,863.6138,0.130594,-383.657846,-383.650949,-383.650005,-383.689137,26.466,-1534.8066928481,-1544.6993722331,-1553.589919745,-1427.429235295 -gdb_17250,OCC12CN3CC1C23,4.63425,1.59717,1.53087,1.7718,67.2,-0.2252,0.0716,0.2968,881.2175,0.143402,-363.773121,-363.76622,-363.765276,-363.804245,26.868,-1594.871854328,-1605.650576421,-1615.1341199379,-1480.652038639 -gdb_17251,OCC12OC3CC1C23,4.56014,1.67811,1.63051,1.9913,63.61,-0.2356,0.0664,0.302,842.3963,0.130826,-383.663135,-383.656336,-383.655392,-383.69428,26.307,-1538.1255879491,-1548.079763216,-1556.970310728,-1430.656514082 -gdb_17252,C1CC11CC2CC1C2,4.0716,1.82446,1.79992,0.2069,78.41,-0.2572,0.1009,0.3581,857.0914,0.180118,-311.847382,-311.84089,-311.839946,-311.87759,27.563,-1926.40870437,-1940.1109908941,-1951.373522426,-1792.12177837 -gdb_17253,C1CC11CC2CC1O2,4.23338,1.84866,1.82324,1.6408,70.89,-0.2411,0.0939,0.335,819.7549,0.155808,-347.766282,-347.759923,-347.758978,-347.796474,26.326,-1739.184491621,-1751.1925038451,-1761.268415858,-1618.002463577 -gdb_17254,C1CC11OC2CC1C2,4.28091,1.89579,1.89409,1.5085,71.55,-0.2215,0.091,0.3124,806.1513,0.155525,-347.765695,-347.759396,-347.758452,-347.795737,26.444,-1738.816143838,-1750.861806602,-1760.938346124,-1617.539989444 -gdb_17255,C1NC11CC2CC1O2,4.31468,1.87312,1.83891,1.0006,67.31,-0.2367,0.0717,0.3084,795.3858,0.144666,-363.807478,-363.80129,-363.800346,-363.837553,25.383,-1616.431181041,-1627.657317051,-1637.140860568,-1501.553108411 -gdb_17256,C1OC11CC2CC1C2,4.23661,1.86073,1.82345,1.8421,71,-0.2532,0.095,0.3482,814.6172,0.156183,-347.773538,-347.767301,-347.766357,-347.803621,25.921,-1743.737696925,-1755.822265247,-1765.898804769,-1622.4872704 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-gdb_17265,OC12CC(C1)C21CN1,3.14137,2.16919,1.82213,2.1333,68.77,-0.2365,0.0696,0.3061,805.4633,0.142895,-363.777847,-363.770882,-363.769938,-363.80851,27.95,-1597.8374618621,-1608.5760233791,-1618.059566896,-1483.328364524 -gdb_17266,OC12CC(C1)C21CO1,3.19756,2.16937,1.81958,2.5289,65.06,-0.2539,0.0735,0.3274,791.2488,0.130116,-383.660298,-383.653431,-383.652487,-383.690914,27.231,-1536.3453449161,-1546.2568495711,-1555.147397083,-1428.5443187881 -gdb_17267,OC12CN(C1)C21CC1,3.17145,2.16111,1.82102,1.6892,69.18,-0.2458,0.0701,0.3159,808.2209,0.14226,-363.76398,-363.756974,-363.756029,-363.794663,28.127,-1589.135794559,-1599.848628207,-1609.331544215,-1474.6392474011 -gdb_17268,CC1CC1CC1CC1,4.60477,1.02568,0.96053,0.1969,82.23,-0.2585,0.0911,0.3496,1323.3598,0.200085,-313.047025,-313.038071,-313.037127,-313.081261,33.463,-2051.343863743,-2065.2783285971,-2077.726852139,-1906.213582223 -gdb_17269,CC1CC1CC1CO1,5.35076,0.97792,0.91174,1.6974,75.9,-0.2581,0.0933,0.3513,1324.7357,0.17622,-348.97084,-348.962165,-348.961221,-349.00478,31.675,-1867.2038577291,-1879.5356645971,-1890.798196129,-1735.002771645 -gdb_17270,CC1CC1CN1CC1,4.75933,1.07708,0.99976,0.9946,79.42,-0.2289,0.0878,0.3167,1260.6226,0.188479,-329.080824,-329.07213,-329.071186,-329.114529,32.331,-1923.9488690901,-1937.1573060311,-1949.012833568,-1784.8627542581 -gdb_17271,CC1CC1OC1CC1,4.47019,1.18732,1.10325,0.9311,75.69,-0.234,0.0841,0.318,1173.3092,0.175794,-348.964476,-348.955889,-348.954945,-348.998147,32.013,-1863.210390453,-1875.5974181131,-1886.859949645,-1730.8405044481 -gdb_17272,CC1CN1CC1CC1,4.85289,1.07692,0.99864,1.0513,79.39,-0.2201,0.0896,0.3097,1263.489,0.18832,-329.08199,-329.073281,-329.072336,-329.115688,32.478,-1924.680544584,-1937.87956889,-1949.734468918,-1785.590037189 -gdb_17273,CC1CN1CC1CN1,4.95163,1.1656,1.0798,2.8185,75.62,-0.2312,0.0865,0.3177,1169.788,0.177471,-345.122558,-345.114062,-345.113118,-345.156217,31.292,-1801.533158352,-1813.976661822,-1825.239193354,-1668.795552073 -gdb_17274,CC1CN1CC1CO1,5.07541,1.06058,0.98443,2.1093,71.95,-0.2302,0.0857,0.3159,1230.8049,0.164359,-365.003957,-364.995467,-364.994523,-365.037661,30.731,-1739.380901938,-1750.9396177181,-1761.609153245,-1613.409097697 -gdb_17275,CC1NC1CN1CC1,4.91788,1.09961,1.03234,0.8509,76.18,-0.2283,0.0799,0.3082,1219.34,0.177372,-345.125399,-345.11689,-345.115946,-345.158862,31.426,-1803.315911421,-1815.7512572741,-1827.013788806,-1670.455313378 -gdb_17276,CC1OC1CC1CC1,4.76219,1.07227,1.02778,1.7008,75.41,-0.255,0.0965,0.3515,1239.3541,0.176082,-348.975172,-348.966497,-348.965552,-349.00912,31.829,-1869.922226717,-1882.254033585,-1893.515937608,-1737.726160705 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-gdb_17281,CN1CC1CN1CC1,4.57166,1.17175,1.07644,1.8946,76.77,-0.2197,0.0878,0.3075,1177.2517,0.176762,-345.112629,-345.104152,-345.103208,-345.146066,31.249,-1795.302621491,-1807.758047632,-1819.020579164,-1662.425708214 -gdb_17282,OC1CC1CC1CC1,4.64107,1.05567,0.99273,1.3239,74.98,-0.2511,0.0814,0.3325,1247.56,0.176612,-348.969693,-348.961119,-348.960175,-349.003436,32.137,-1866.484104906,-1878.8792901831,-1890.141821715,-1734.159399549 -gdb_17283,OC1CC1CC1CO1,5.50515,1.00298,0.93147,2.1394,68.64,-0.2569,0.0786,0.3355,1251.2655,0.15279,-384.893663,-384.885375,-384.884431,-384.927117,30.317,-1682.4413627871,-1693.2382826411,-1703.314822163,-1563.050245429 -gdb_17284,OC1CC1CN1CC1,4.83598,1.10518,1.02795,1.7716,72.09,-0.2268,0.0792,0.306,1190.1296,0.164981,-365.0034,-364.995062,-364.994118,-365.036696,31.017,-1739.0313794251,-1750.6854765731,-1761.3550121,-1612.8035515121 -gdb_17285,OC1CC1OC1CC1,4.46281,1.24118,1.16086,2.4225,68.05,-0.2364,0.074,0.3104,1090.5898,0.152095,-384.885758,-384.877465,-384.876521,-384.919787,30.743,-1677.4809041421,-1688.274686451,-1698.351225973,-1558.450604459 -gdb_17286,CC12CCC1C1CC21,2.9641,2.37443,1.82759,0.2469,77.52,-0.2299,0.0897,0.3197,839.9834,0.178198,-311.821891,-311.814841,-311.813897,-311.852432,29.323,-1910.412872451,-1923.7650089531,-1935.027540485,-1776.3349069481 -gdb_17287,CC12CCC1C1NC21,3.01115,2.42104,1.86227,1.5793,74.37,-0.2214,0.08,0.3014,814.8045,0.166654,-327.862488,-327.855515,-327.854571,-327.893034,28.6,-1787.28368398,-1799.7949584221,-1810.464493949,-1659.5862299891 -gdb_17288,CC12CCC1C1OC21,3.04012,2.45144,1.8835,1.7548,70.33,-0.2505,0.0762,0.3266,794.7796,0.153813,-347.747252,-347.740329,-347.739385,-347.777832,27.895,-1727.2429953511,-1738.897092499,-1748.973632021,-1606.304440799 -gdb_17289,CC12CCC1N1CC21,3.05156,2.41239,1.84398,1.6665,73.87,-0.2182,0.0762,0.2943,816.6142,0.166534,-327.859402,-327.852465,-327.851521,-327.889873,28.493,-1785.347191206,-1797.8810559721,-1808.550591499,-1657.6026740401 -gdb_17290,CC12COC1C1CC21,3.1004,2.44482,1.86042,1.9178,70.26,-0.2434,0.0662,0.3096,796.008,0.154455,-347.745296,-347.738503,-347.737558,-347.77572,27.562,-1726.015587747,-1737.751261065,-1747.827173078,-1604.979141791 -gdb_17291,CC12COC1C1CN21,3.07965,2.5699,1.92153,0.6116,66.88,-0.2307,0.0513,0.282,766.3195,0.142712,-363.783327,-363.776673,-363.775729,-363.813634,26.758,-1601.276211182,-1612.209927998,-1621.693471515,-1486.54372064 -gdb_17292,CC12COC1C1NC21,3.126,2.47899,1.8878,3.069,67.13,-0.2286,0.0635,0.2921,774.7343,0.142823,-363.780866,-363.774173,-363.773229,-363.811251,26.831,-1599.7319115331,-1610.641155498,-1620.124699015,-1485.048366693 -gdb_17293,CC12COC1C1OC21,3.1603,2.50971,1.90921,2.9608,63.12,-0.2432,0.0522,0.2955,754.9736,0.130063,-383.664618,-383.657999,-383.657055,-383.695,26.072,-1539.0561837961,-1549.123310683,-1558.013858195,-1431.108320562 -gdb_17294,CC12OCC1C1CC21,3.19451,2.41074,1.90156,1.7537,70.35,-0.2415,0.0745,0.3159,790.1922,0.154294,-347.749344,-347.742527,-347.741583,-347.779771,27.708,-1728.555744179,-1740.276357281,-1750.352896803,-1607.52118075 -gdb_17295,CC12OCC1C1NC21,3.25653,2.44166,1.91481,2.9445,67.23,-0.2272,0.0713,0.2985,769.5579,0.142734,-363.785109,-363.778426,-363.777482,-363.815448,26.938,-1602.39443222,-1613.309951275,-1622.793494792,-1487.682021966 -gdb_17296,CC12OCC1C1OC21,3.29054,2.47427,1.93742,2.8488,63.28,-0.2413,0.0588,0.3002,749.5683,0.129989,-383.669161,-383.662558,-383.661614,-383.699486,26.171,-1541.906957183,-1551.984124214,-1560.874671726,-1433.923325936 -gdb_17297,CC12OCC1N1CC21,3.28948,2.44591,1.91755,0.6832,66.82,-0.2294,0.0573,0.2868,767.7294,0.142714,-363.785036,-363.778371,-363.777426,-363.815351,26.802,-1602.348624063,-1613.27543828,-1622.758354288,-1487.621153593 -gdb_17298,OC12CCC1C1CC21,3.04218,2.40721,1.84988,1.4519,70.19,-0.2236,0.079,0.3026,795.3579,0.154558,-347.747637,-347.740884,-347.73994,-347.777912,28.175,-1727.484586316,-1739.2453599941,-1749.321899516,-1606.3546415191 -gdb_17299,OC12CCC1C1NC21,3.07489,2.4623,1.89439,1.6148,67.04,-0.2249,0.0675,0.2923,769.7611,0.142843,-363.786799,-363.780032,-363.779088,-363.817194,27.583,-1603.45492243,-1614.317730729,-1623.801274246,-1488.77765268 -gdb_17300,OC12CCC1C1OC21,3.10015,2.49737,1.91651,1.0081,63.05,-0.2464,0.0657,0.3121,749.7011,0.130082,-383.67095,-383.664261,-383.663317,-383.70134,26.826,-1543.0295707841,-1553.052772041,-1561.943319553,-1435.086727622 -gdb_17301,OC12CCC1N1CC21,3.13023,2.44627,1.86722,0.5038,66.62,-0.2198,0.0693,0.2892,772.0277,0.142755,-363.784607,-363.777965,-363.777021,-363.814813,27.366,-1602.079422702,-1613.020669626,-1622.504213143,-1487.283553751 -gdb_17302,OC12COC1C1CC21,3.17937,2.48207,1.88471,2.4881,63.07,-0.2377,0.0586,0.2963,751.389,0.130742,-383.669175,-383.662672,-383.661728,-383.699327,26.441,-1541.915742309,-1552.05566024,-1560.946207752,-1433.823552005 -gdb_17303,OC12COC1C1NC21,3.2027,2.51699,1.91266,3.7994,59.98,-0.2356,0.0511,0.2867,730.4868,0.119094,-399.703373,-399.696974,-399.69603,-399.733476,25.712,-1414.7711237471,-1424.087122361,-1432.384673868,-1313.025559469 -gdb_17304,OC12COC1C1OC21,3.23832,2.54961,1.93536,3.2598,56,-0.2435,0.0436,0.2871,710.6304,0.106296,-419.58627,-419.579934,-419.57899,-419.616379,24.975,-1353.5588758151,-1362.025854752,-1369.730410254,-1258.554640724 -gdb_17305,CC12C(O)C1C1CC21,2.69186,2.40874,1.69739,1.3954,71.5,-0.2006,0.075,0.2756,847.5004,0.15312,-347.725321,-347.717771,-347.716827,-347.756444,30.028,-1713.481095472,-1724.7417444771,-1734.818283999,-1592.883278307 -gdb_17306,CC12C(O)C1C1CN21,2.66778,2.53043,1.75143,2.4368,68.28,-0.2157,0.0657,0.2814,817.5788,0.141365,-363.765725,-363.758285,-363.757341,-363.7968,29.17,-1590.230797764,-1600.671292506,-1610.154836023,-1475.980234134 -gdb_17307,CC12C(O)C1C1NC21,2.8341,2.42058,1.74305,3.5258,67.64,-0.2118,0.0671,0.2789,815.2211,0.142279,-363.772276,-363.765263,-363.764319,-363.802938,28.301,-1594.341609223,-1605.050050308,-1614.533593825,-1479.831884376 -gdb_17308,CC12C(O)C1C1OC21,2.87335,2.4368,1.76023,3.0506,63.55,-0.232,0.0503,0.2823,796.3941,0.129504,-383.655056,-383.64807,-383.647125,-383.685721,27.813,-1533.0559427381,-1542.892773822,-1551.782693825,-1425.285664551 -gdb_17309,CC12C(O)C1N1CC21,2.73436,2.45478,1.70526,1.4371,68.08,-0.2187,0.0608,0.2795,826.3966,0.141524,-363.763251,-363.755846,-363.754902,-363.794313,29.025,-1588.6783404981,-1599.140798055,-1608.624341572,-1474.419619251 -gdb_17310,CC1C2C3CC3C12C,2.57044,2.38093,1.64233,0.2874,78.4,-0.1996,0.0831,0.2827,901.7261,0.176767,-311.79557,-311.787664,-311.78672,-311.827226,31.265,-1893.896208062,-1906.7111968601,-1917.973728392,-1760.517915094 -gdb_17311,CC1C2C3CC3C12O,2.589,2.43939,1.66086,1.1588,70.86,-0.2052,0.0796,0.2848,856.0262,0.153017,-347.718005,-347.710363,-347.709418,-347.749429,30.19,-1708.8902396281,-1720.093157805,-1730.169069818,-1588.4813026721 -gdb_17312,CC1C2C3CN3C12C,2.57034,2.47896,1.68863,1.4788,75.2,-0.2138,0.0708,0.2846,872.7306,0.165132,-327.836555,-327.828799,-327.827854,-327.868054,30.364,-1771.010493083,-1783.0304279781,-1793.699335996,-1643.911055169 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-gdb_17329,CC12CC1CN1CC21,3.44827,2.10265,1.7641,1.4851,73.82,-0.2177,0.0825,0.3002,840.3965,0.16737,-327.89272,-327.885795,-327.884851,-327.923253,28.33,-1806.254536068,-1818.795930942,-1829.465466469,-1678.5489244601 -gdb_17330,CC12CC1OC1CC21,3.48216,2.14747,1.78733,1.4909,70.18,-0.2285,0.0896,0.3181,818.6382,0.154567,-347.772042,-347.765196,-347.764252,-347.802507,27.962,-1742.798943461,-1754.5013588021,-1764.577898324,-1621.788225374 -gdb_17331,CC12CN1CC1NC21,3.4759,2.17976,1.82676,2.241,70.78,-0.2183,0.0739,0.2922,808.92,0.155899,-343.939463,-343.932698,-343.931754,-343.969864,27.536,-1686.982017911,-1698.7346339721,-1708.811173494,-1565.570949082 -gdb_17332,CC12CN1CC1OC21,3.53264,2.20023,1.85377,1.1705,66.89,-0.2233,0.0709,0.2943,787.8408,0.143036,-363.824207,-363.817513,-363.816569,-363.854606,26.801,-1626.928779102,-1637.8373955581,-1647.320939075,-1512.254019388 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-gdb_17337,CC12OC1CC1NC21,3.5676,2.19133,1.77292,3.1668,67.1,-0.2374,0.073,0.3104,802.2935,0.143098,-363.826284,-363.819536,-363.818592,-363.856747,27.045,-1628.232115295,-1639.106846265,-1648.590389782,-1513.597516157 -gdb_17338,CC12OC1CC1OC21,3.63715,2.20847,1.79529,3.2504,63.14,-0.2582,0.0659,0.3241,781.909,0.130351,-383.710323,-383.703664,-383.70272,-383.74076,26.256,-1567.7364826411,-1577.778509168,-1586.66905668,-1459.823132402 -gdb_17339,CC12OC1CN1CC21,3.64334,2.19256,1.80245,1.3365,66.92,-0.2232,0.0722,0.2955,794.1865,0.143023,-363.826235,-363.81953,-363.818586,-363.856641,26.829,-1628.2013673541,-1639.103081211,-1648.586624728,-1513.531000203 -gdb_17340,OC12CC1CC1CC21,3.37652,2.11756,1.75543,1.5807,69.86,-0.2331,0.0827,0.3158,820.1676,0.155316,-347.778713,-347.771971,-347.771027,-347.809024,28.131,-1746.985056,-1758.752732277,-1768.829271799,-1625.8777015271 -gdb_17341,OC12CC1CC1NC21,3.46015,2.14836,1.80183,1.3027,66.73,-0.2316,0.0721,0.3038,792.7597,0.143977,-363.823487,-363.816901,-363.815956,-363.853667,27.275,-1626.4769726221,-1637.4533600501,-1646.936276058,-1511.664788437 -gdb_17342,OC12CC1CC1OC21,3.51829,2.16952,1.82841,0.5795,62.81,-0.2495,0.0775,0.327,771.4436,0.131219,-383.708548,-383.702061,-383.701116,-383.738679,26.496,-1566.6226541661,-1576.7726122411,-1585.662532244,-1458.517286173 -gdb_17343,OC12CC1CN1CC21,3.52941,2.13526,1.79186,2.2245,66.5,-0.2218,0.0772,0.2991,793.522,0.143572,-363.814756,-363.808123,-363.807179,-363.845005,27.233,-1620.998191543,-1631.945086048,-1641.428629565,-1506.2293054791 -gdb_17344,OC12CC1OC1CC21,3.56729,2.1774,1.8092,1.377,62.81,-0.2254,0.0762,0.3016,772.4578,0.130779,-383.693067,-383.686544,-383.6856,-383.723218,26.817,-1556.908187337,-1567.035555088,-1575.9261026,-1448.815369524 -gdb_17345,CC1CC1C1CC1C,3.94264,1.22792,1.04183,0,83.25,-0.2392,0.0899,0.3292,1229.2093,0.199791,-313.049068,-313.040015,-313.03907,-313.082912,34.125,-2052.62586463,-2066.498206093,-2078.946102126,-1907.2495995821 -gdb_17346,CC1CC1C1CC1O,4.00692,1.26383,1.07212,1.3887,75.97,-0.2394,0.0809,0.3203,1159.1488,0.176177,-348.97183,-348.963081,-348.962137,-349.005464,32.837,-1867.8250916391,-1880.1104628411,-1891.372994373,-1735.4319878011 -gdb_17347,CC1CC1C1CN1C,4.08397,1.26754,1.07622,1.3649,80.06,-0.2155,0.0858,0.3013,1179.7092,0.188037,-329.08102,-329.07211,-329.071165,-329.114943,33.112,-1924.0718608541,-1937.1447558511,-1948.999655879,-1785.122542984 -gdb_17348,CC1CC1C1OC1C,4.18522,1.2352,1.06203,1.7292,76.34,-0.2508,0.0867,0.3374,1184.2698,0.175727,-348.977576,-348.968736,-348.967792,-349.01148,32.512,-1871.4307583531,-1883.659026236,-1894.921557768,-1739.2070819451 -gdb_17349,CC1CC1N1CC1C,4.00999,1.34017,1.12489,1.1901,80.33,-0.2214,0.0889,0.3103,1146.4755,0.187769,-329.086053,-329.077182,-329.076238,-329.119611,33.204,-1927.230113651,-1940.327481499,-1952.183009036,-1788.0517549961 -gdb_17350,CC1CN1C1CC1O,3.9956,1.40895,1.17932,3.0662,72.69,-0.223,0.0818,0.3048,1063.8162,0.164589,-365.009951,-365.001661,-365.000717,-365.042768,31.459,-1743.142190884,-1754.8264084641,-1765.495943991,-1616.61378616 -gdb_17351,CC1NC1C1CN1C,4.25652,1.26296,1.07856,2.4605,76.76,-0.2183,0.0716,0.29,1161.8144,0.176709,-345.123912,-345.11514,-345.114196,-345.157846,32.253,-1802.382805538,-1814.653116524,-1825.915648056,-1669.817764234 -gdb_17352,CC1NC1C1NC1C,4.27133,1.21897,1.04601,0.0036,76.44,-0.2347,0.0737,0.3084,1192.6733,0.177213,-345.136283,-345.127462,-345.126518,-345.170236,32.418,-1810.145719377,-1822.385282422,-1833.647813954,-1677.592600744 -gdb_17353,CC1NC1C1OC1C,4.37563,1.22575,1.05895,1.7503,72.9,-0.248,0.071,0.319,1169.0635,0.164447,-365.019944,-365.011241,-365.010297,-365.053804,31.66,-1749.412888321,-1760.837944684,-1771.507480211,-1623.538975484 -gdb_17354,CC1OC1C1CC1O,4.33494,1.25577,1.07617,3.0897,69.01,-0.2496,0.0751,0.3248,1124.8295,0.152173,-384.899539,-384.891059,-384.890115,-384.932897,31.214,-1686.1286056711,-1696.805043797,-1706.881583319,-1566.677247449 -gdb_17355,CC1OC1C1CN1C,4.36414,1.27218,1.09524,2.2253,73.26,-0.2274,0.0851,0.3125,1136.9177,0.164016,-365.007919,-364.999291,-364.998347,-365.041475,31.477,-1741.8670925961,-1753.339212134,-1764.008747661,-1615.802417023 -gdb_17356,CC1OC1C1OC1C,4.52873,1.22287,1.06159,0.0026,69.38,-0.2604,0.0734,0.3338,1152.1325,0.151606,-384.902855,-384.894226,-384.893281,-384.936785,30.931,-1688.209425515,-1698.7923648,-1708.868276813,-1569.117002441 -gdb_17357,CN1CC1C1CC1O,3.59833,1.42191,1.31589,0.6807,71.78,-0.2242,0.0749,0.2992,1024.6469,0.164507,-365.000098,-364.991549,-364.990605,-365.033593,31.81,-1736.959344707,-1748.4810374561,-1759.150572983,-1610.856391085 -gdb_17358,CN1CC1C1CN1C,4.239,1.3055,1.1053,0.0001,76.94,-0.211,0.0929,0.304,1134.8413,0.176262,-345.111581,-345.102847,-345.101903,-345.145233,32.124,-1794.644992059,-1806.939148387,-1818.201679919,-1661.902993217 -gdb_17359,OC1CC1C1CC1O,4.15327,1.2868,1.08765,0.0014,68.98,-0.2377,0.0845,0.3222,1100.3817,0.152733,-384.894265,-384.885908,-384.884964,-384.927326,31.487,-1682.8191232051,-1693.572744938,-1703.64928446,-1563.1813948101 -gdb_17360,CC(=O)C1CC2CC12,3.90017,1.57451,1.48941,2.7382,71.31,-0.2308,-0.0083,0.2224,938.4086,0.153214,-347.795955,-347.788073,-347.787129,-347.828733,29.257,-1757.804566178,-1768.856882195,-1778.933421717,-1638.245276408 -gdb_17361,CC(=O)C1CC2CN12,3.85703,1.7013,1.53105,1.3027,67.76,-0.2392,-0.0213,0.2179,893.1283,0.14152,-363.832658,-363.824899,-363.823955,-363.865336,28.424,-1632.231857661,-1642.472177032,-1651.955720549,-1518.987190958 -gdb_17362,CC(=O)C1CC2NC12,3.93277,1.5479,1.49179,3.5494,68.34,-0.2265,-0.0055,0.221,917.7383,0.142046,-363.831667,-363.824103,-363.823159,-363.863928,28.4,-1631.609996242,-1641.972679868,-1651.456223385,-1518.103658286 -gdb_17363,CC(=O)C1CC2OC12,4.03244,1.56766,1.48776,2.9428,64.5,-0.2375,-0.0138,0.2236,897.4509,0.129076,-383.715734,-383.708194,-383.70725,-383.748052,27.742,-1571.1319338401,-1580.621124938,-1589.51167245,-1464.39892803 -gdb_17364,CC(=O)C1CN2CC12,4.07909,1.56133,1.47698,2.6246,67.59,-0.2323,-0.0181,0.2142,922.0974,0.141706,-363.832194,-363.824454,-363.82351,-363.864991,28.256,-1631.9406934851,-1642.192935527,-1651.676479044,-1518.770700353 -gdb_17365,CC(=O)C1OC2CC12,4.13631,1.59652,1.54116,3.6852,64.41,-0.2396,-0.0182,0.2214,893.6067,0.128704,-383.707593,-383.699943,-383.698999,-383.740106,27.848,-1566.023383071,-1575.443548179,-1584.334095691,-1459.412741516 -gdb_17366,CC(=O)N1CC2CC12,4.22962,1.65704,1.33734,3.7545,69.77,-0.2275,0.0311,0.2586,940.6876,0.141867,-363.855233,-363.847439,-363.846495,-363.887893,28.377,-1646.397873336,-1656.616229892,-1666.099773409,-1533.141911471 -gdb_17367,NC(=O)C1CC2CC12,4.11391,1.67756,1.36773,3.4327,67.61,-0.2357,0.0303,0.2661,919.5726,0.142866,-363.86508,-363.857345,-363.856401,-363.898024,28.955,-1652.576954459,-1662.832334046,-1672.315877563,-1539.49920515 -gdb_17368,NC(=O)C1CC2CN12,3.94849,1.80751,1.47568,2.265,63.62,-0.2387,0.0233,0.262,861.8171,0.131518,-379.905741,-379.898303,-379.897359,-379.937873,27.883,-1529.487926564,-1539.040496071,-1547.931043583,-1422.278013914 -gdb_17369,NC(=O)C1CC2NC12,4.3115,1.62649,1.43745,4.5362,64.58,-0.2273,0.0346,0.2619,886.3409,0.132362,-379.908898,-379.901737,-379.900793,-379.940766,27.416,-1531.468972477,-1541.195361977,-1550.085909489,-1424.093397451 -gdb_17370,NC(=O)C1CC2OC12,4.37954,1.6416,1.45915,3.1909,60.63,-0.2374,0.0252,0.2626,863.4613,0.119461,-399.791741,-399.784655,-399.783711,-399.82343,26.803,-1470.222839059,-1479.10773899,-1487.405290497,-1369.472504055 -gdb_17371,NC(=O)C1OC2CC12,4.19924,1.74969,1.42018,4.9989,60.56,-0.2399,0.0152,0.2551,865.3374,0.118751,-399.776494,-399.769149,-399.768205,-399.808707,27.381,-1460.655209336,-1469.377584436,-1477.675135943,-1360.233689048 -gdb_17372,NC(=O)N1CC2CC12,4.27108,1.74666,1.40288,3.5264,65.26,-0.2298,0.0525,0.2823,886.3552,0.13193,-379.918411,-379.911175,-379.910231,-379.949988,27.58,-1537.438465594,-1547.117791919,-1556.008339431,-1429.880285449 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-gdb_17377,CC(O)C1CC2CC12,3.80713,1.49861,1.24099,1.5643,74.27,-0.2445,0.0724,0.3169,1040.3241,0.176812,-348.973636,-348.965352,-348.964408,-349.006178,31.796,-1868.958372893,-1881.53553578,-1892.798067312,-1735.880029227 -gdb_17378,CC(O)C1CC2CN12,3.64341,1.57427,1.55542,0.1552,70.37,-0.2282,0.0708,0.299,938.4,0.165598,-365.010681,-365.002634,-365.00169,-365.042968,30.765,-1743.600272454,-1755.436974721,-1766.106510248,-1616.73928796 -gdb_17379,CC(O)C1CC2NC12,3.85215,1.5271,1.26715,2.4382,71.1,-0.2249,0.0724,0.2973,1010.0486,0.165394,-365.013109,-365.004985,-365.004041,-365.04549,31.027,-1745.123864306,-1756.91224838,-1767.581783907,-1618.321865658 -gdb_17380,CC(O)C1CC2OC12,3.92149,1.54919,1.28325,1.5649,67.27,-0.2492,0.0712,0.3204,984.7986,0.15254,-384.897511,-384.889453,-384.888509,-384.929925,30.287,-1684.8560174191,-1695.797264343,-1705.873803865,-1564.812290701 -gdb_17381,CC(O)C1CN2CC12,3.96523,1.47817,1.23839,1.7079,70.42,-0.2291,0.0637,0.2928,1023.4186,0.165312,-365.010549,-365.002407,-365.001463,-365.043072,30.808,-1743.5174412661,-1755.294530178,-1765.964065705,-1616.804548896 -gdb_17382,CC(O)C1OC2CC12,3.97356,1.54365,1.29449,1.1004,67.27,-0.2364,0.0665,0.3029,984.4525,0.152748,-384.891641,-384.883677,-384.882732,-384.923887,30.265,-1681.172539589,-1692.172772359,-1702.248684372,-1561.023391359 -gdb_17383,C1C2CC3(CCC3)C12,4.37646,1.65862,1.54209,0.2208,78.35,-0.2455,0.0921,0.3376,922.9812,0.17855,-311.829213,-311.822135,-311.821191,-311.86028,28.667,-1915.007493349,-1928.3420595991,-1939.604591131,-1781.25959758 -gdb_17384,C1C2CC3(CCO3)C12,4.72425,1.68813,1.58231,1.7108,71.41,-0.2374,0.0787,0.3161,878.111,0.154726,-347.757539,-347.750593,-347.749648,-347.789002,27.01,-1733.6981804341,-1745.337844875,-1755.413756888,-1613.313716329 -gdb_17385,C1C2CC3(COC3)C12,4.75209,1.60968,1.50743,2.0315,70.8,-0.2422,0.0736,0.3159,895.1823,0.154756,-347.747579,-347.740627,-347.739682,-347.779074,26.838,-1727.448190794,-1739.0840901811,-1749.160002194,-1607.083806977 -gdb_17386,C1C2CC3(COC3)N12,4.77069,1.7015,1.57737,2.6014,67.16,-0.2411,0.0652,0.3063,852.0272,0.143062,-363.787682,-363.780887,-363.779943,-363.818902,26.033,-1604.0090128771,-1614.8542509241,-1624.337794441,-1489.849438052 -gdb_17387,C1C2N1CC21CCC1,4.60744,1.64058,1.54027,1.689,74.48,-0.2266,0.0769,0.3035,905.9383,0.167092,-327.866109,-327.859185,-327.858241,-327.897089,27.67,-1789.555894069,-1802.0979164521,-1812.767451979,-1662.130778984 -gdb_17388,C1C2N1CC21CCO1,4.99564,1.66644,1.56859,2.8747,67.47,-0.2305,0.0723,0.3028,862.6768,0.143042,-363.791605,-363.784828,-363.783884,-363.822755,26.139,-1606.470730684,-1617.327263893,-1626.81080741,-1492.267230229 -gdb_17389,C1C2N1CC21COC1,5.01792,1.59415,1.50468,1.0148,67.07,-0.2387,0.061,0.2997,877.7874,0.143254,-363.783849,-363.777058,-363.776114,-363.81516,25.862,-1601.60377088,-1612.4515189631,-1621.93506248,-1487.501299374 -gdb_17390,C1C2OC3(CCC3)C12,4.68415,1.69898,1.60025,1.5335,71.19,-0.2301,0.0784,0.3085,874.1346,0.154378,-347.75197,-347.745176,-347.744232,-347.78275,27.277,-1730.203582813,-1741.938628622,-1752.015168144,-1609.390530061 -gdb_17391,C1C2OC3(COC3)C12,5.07532,1.659,1.5711,2.4323,63.79,-0.2429,0.07,0.3129,844.7152,0.1305,-383.667466,-383.660816,-383.659872,-383.698455,25.498,-1540.843329428,-1550.891003536,-1559.781551048,-1433.276364157 -gdb_17392,C1CC2(C1)CC1NC21,4.4555,1.67792,1.55608,1.5486,75.12,-0.2242,0.0859,0.3102,899.5785,0.167049,-327.867405,-327.860425,-327.859481,-327.89845,27.965,-1790.3691457331,-1802.8760276121,-1813.545563139,-1662.9848187331 -gdb_17393,C1CC2(C1)CC1OC21,4.51925,1.6858,1.56511,1.8183,71.04,-0.2486,0.0833,0.3318,880.1613,0.154257,-347.751232,-347.744327,-347.743383,-347.78228,27.24,-1729.7404811711,-1741.4058734811,-1751.482413003,-1609.0956008311 -gdb_17394,C1CC2(CC3NC23)O1,4.82435,1.69592,1.58196,0.8365,67.81,-0.2301,0.0699,0.3,857.6928,0.14321,-363.79328,-363.786489,-363.785545,-363.824399,26.358,-1607.521808259,-1618.3695563421,-1627.853099859,-1493.2988550251 -gdb_17395,C1CC2(CC3OC23)O1,4.88145,1.70621,1.59156,0.7997,63.78,-0.2393,0.0706,0.3099,838.0274,0.130438,-383.676059,-383.669356,-383.668412,-383.707153,25.606,-1546.2355142651,-1556.2499303961,-1565.140477908,-1438.7344374391 -gdb_17396,C1OCC11CC2NC12,4.81215,1.637,1.52537,2.7922,67.56,-0.2337,0.0729,0.3066,869.8767,0.143348,-363.785436,-363.778622,-363.777678,-363.816751,26.097,-1602.5996276631,-1613.432943039,-1622.916486556,-1488.499666193 -gdb_17397,C1OCC11CC2OC12,4.87983,1.64306,1.53308,2.201,63.56,-0.2467,0.0702,0.3169,850.9163,0.130527,-383.668322,-383.661592,-383.660648,-383.699602,25.376,-1541.380477132,-1551.37795052,-1560.268498032,-1433.9961169801 -gdb_17398,CC1CC11CC2CC12,4.01139,1.54499,1.49456,0.1814,79.17,-0.2357,0.0994,0.3351,969.9671,0.177354,-311.827924,-311.820274,-311.81933,-311.8595,30.338,-1914.198634248,-1927.17426535,-1938.436796882,-1780.7701405601 -gdb_17399,CC1CC11CC2NC12,4.07917,1.55651,1.50353,1.4994,75.95,-0.2214,0.0847,0.306,948.7208,0.165935,-327.864864,-327.857351,-327.856407,-327.896354,29.576,-1788.7746453641,-1800.9470649461,-1811.616600473,-1661.669559869 -gdb_17400,CC1CC11CC2OC12,4.13989,1.55992,1.50524,1.7587,71.89,-0.246,0.0921,0.3381,930.6232,0.153188,-347.748872,-347.741456,-347.740512,-347.780332,28.825,-1728.2595599311,-1739.6042951421,-1749.680834664,-1607.873213299 -gdb_17401,CC1CC11CN2CC12,4.18177,1.54842,1.48102,1.7298,75.39,-0.2228,0.0827,0.3055,951.6122,0.165867,-327.86467,-327.857176,-327.856232,-327.896143,29.348,-1788.652908618,-1800.837250871,-1811.506786398,-1661.5371554701 -gdb_17402,CC1CC11OC2CC12,4.21752,1.64077,1.54942,1.4951,72.17,-0.2236,0.0803,0.3039,912.3458,0.152994,-347.74419,-347.736761,-347.735817,-347.775597,29.009,-1725.321562793,-1736.6581403871,-1746.734679909,-1604.901958184 -gdb_17403,CC1NC11CC2NC12,4.31674,1.52905,1.49584,2.0075,72.48,-0.2273,0.0757,0.303,935.8921,0.154556,-343.909081,-343.90171,-343.900765,-343.940477,28.795,-1667.917039473,-1679.28938508,-1689.365297093,-1547.130342099 -gdb_17404,CC1NC11CC2OC12,4.37785,1.53392,1.49899,1.0549,68.49,-0.2408,0.0749,0.3158,917.2351,0.141769,-363.792541,-363.785265,-363.78432,-363.823909,28.047,-1607.0580791081,-1617.601485326,-1627.084401334,-1492.991375615 -gdb_17405,CC1NC11CN2CC12,4.43772,1.51953,1.47418,2.2922,72.04,-0.2215,0.0726,0.2941,939.3205,0.154455,-343.908929,-343.901568,-343.900624,-343.940334,28.575,-1667.821658105,-1679.200278802,-1689.276818324,-1547.040608312 -gdb_17406,CC1OC11CC2CC12,4.46083,1.50856,1.48519,1.6575,71.93,-0.2482,0.0867,0.3349,943.2344,0.153248,-347.758708,-347.751299,-347.750355,-347.790135,28.833,-1734.431738455,-1745.780866229,-1755.857405751,-1614.024684026 -gdb_17407,CC1OC11CC2NC12,4.52254,1.5211,1.49635,1.284,68.55,-0.2331,0.0718,0.3048,921.1906,0.141776,-363.794681,-363.787396,-363.786452,-363.826035,28.105,-1608.4009483681,-1618.938707005,-1628.422250522,-1494.325459749 -gdb_17408,CC1OC11CC2OC12,4.58442,1.52727,1.49938,0.6128,64.58,-0.2524,0.0746,0.327,902.3728,0.128972,-383.677388,-383.670195,-383.669251,-383.708722,27.357,-1547.0694737261,-1556.776410447,-1565.666957959,-1439.71899906 -gdb_17409,CC1OC11CN2CC12,4.66176,1.51227,1.47613,2.5749,68.28,-0.2346,0.0788,0.3134,924.3077,0.141615,-363.794034,-363.786767,-363.785822,-363.825375,27.896,-1607.9949500451,-1618.544003844,-1628.026919852,-1493.911303809 -gdb_17410,CN1CC11CC2NC12,4.22721,1.62397,1.57278,2.0674,72.63,-0.2225,0.0794,0.3019,903.6532,0.154337,-343.89858,-343.891308,-343.890364,-343.929788,28.514,-1661.327567464,-1672.762036462,-1682.838575984,-1540.422898398 -gdb_17411,CN1CC11CC2OC12,4.2896,1.62827,1.57579,2.5207,68.58,-0.2285,0.0858,0.3142,885.6098,0.14151,-363.781906,-363.77471,-363.773766,-363.813117,27.798,-1600.384520893,-1610.9781278311,-1620.461671348,-1486.219298487 -gdb_17412,OC1CC11CC2CC12,4.16506,1.55761,1.50943,1.4954,71.84,-0.231,0.0733,0.3043,919.3948,0.153899,-347.748906,-347.74159,-347.740646,-347.780161,29.016,-1728.280895237,-1739.688381348,-1749.76492087,-1607.7659092601 -gdb_17413,OC1CC11CC2CN12,4.13547,1.65151,1.60755,1.1059,68.39,-0.2301,0.0723,0.3024,871.4391,0.142112,-363.788698,-363.781505,-363.780561,-363.81982,28.216,-1604.6465620211,-1615.2420514861,-1624.725595003,-1490.425491314 -gdb_17414,OC1CC11CC2NC12,4.21495,1.58618,1.5308,2.3146,68.93,-0.222,0.0765,0.2985,895.1891,0.142369,-363.78521,-363.77801,-363.777066,-363.816399,28.308,-1602.4578106291,-1613.048907531,-1622.532451048,-1488.278783025 -gdb_17415,OC1CC11CC2OC12,4.26933,1.59386,1.53525,2.7398,64.86,-0.2462,0.0717,0.318,876.1046,0.129589,-383.669186,-383.662072,-383.661128,-383.700369,27.563,-1541.9226449081,-1551.6791548401,-1560.569702352,-1434.4774163831 -gdb_17416,OC1CC11CN2CC12,4.29507,1.58753,1.51415,2.5652,68.38,-0.2238,0.0727,0.2965,895.2591,0.14233,-363.785597,-363.778426,-363.777482,-363.81677,28.066,-1602.700656612,-1613.3099512751,-1622.793494792,-1488.5115888641 -gdb_17417,OC1CC11OC2CC12,4.28554,1.716,1.60298,2.7909,64.65,-0.2371,0.0613,0.2984,847.6713,0.129547,-383.664529,-383.657508,-383.656564,-383.695494,27.606,-1539.0003354951,-1548.815203764,-1557.705751276,-1431.418310008 -gdb_17418,CC12CC3C(C13)C2=O,2.99077,2.62982,1.81032,3.3394,68.09,-0.2319,0.0114,0.2432,772.2076,0.130557,-346.581078,-346.574276,-346.573332,-346.611757,26.568,-1623.309934699,-1633.2628549481,-1642.15340246,-1515.8044653101 -gdb_17419,CC12CC3C(N13)C2=O,3.0344,2.67801,1.8506,2.8063,64.85,-0.2448,-0.0116,0.2332,749.1698,0.119039,-362.629092,-362.62241,-362.621466,-362.659709,25.601,-1504.8349804811,-1513.9740215571,-1522.271573064,-1403.6679795011 -gdb_17420,CC12CC3C1N3C2=O,2.96379,2.74961,1.85554,4.2372,64,-0.2441,0.0045,0.2486,748.0975,0.118883,-362.62629,-362.61962,-362.618675,-362.656884,25.669,-1503.076700263,-1512.2232714471,-1520.520195445,-1401.8952665761 -gdb_17421,CC12CN3C(C13)C2=O,3.05491,2.66025,1.81804,2.412,64.39,-0.2328,-0.0068,0.2261,752.5419,0.118797,-362.614712,-362.608035,-362.607091,-362.645325,25.654,-1495.811401061,-1504.953579682,-1513.251131189,-1394.641890045 -gdb_17422,CC12OC3C(C13)C2=O,3.02045,2.78088,1.84707,3.2945,60.74,-0.2276,-0.0021,0.2255,731.531,0.105991,-382.492194,-382.485609,-382.484665,-382.522722,25.324,-1431.201191894,-1439.512548599,-1447.217104101,-1336.715906746 -gdb_17423,OC12CC3C(C13)C2=O,3.20776,2.6593,1.8436,2.7413,60.93,-0.2434,0.0041,0.2474,722.1482,0.107359,-382.507699,-382.501423,-382.500478,-382.537782,25.01,-1440.9307189391,-1449.4359759251,-1457.139903918,-1346.1661922861 -gdb_17424,OC12CC3C1N3C2=N,3.12688,2.75893,1.87717,1.6805,62.16,-0.2579,0.0151,0.273,717.5167,0.107915,-378.654738,-378.648431,-378.647486,-378.684844,25.036,-1372.3239049511,-1380.8090816491,-1388.513009642,-1277.2136208391 -gdb_17425,OC12CC3C1N3C2=O,3.12342,2.7922,1.88074,2.9641,56.98,-0.2525,-0.003,0.2495,700.8529,0.09551,-398.551631,-398.545399,-398.544455,-398.581763,24.243,-1319.894272983,-1327.537960112,-1334.649519609,-1231.5378682381 -gdb_17426,OC12CN3C(C13)C2=O,3.27133,2.68461,1.85662,1.2406,57.51,-0.2427,-0.0147,0.228,702.5719,0.095601,-398.54115,-398.535008,-398.534064,-398.571165,24.047,-1313.317351154,-1321.0175140931,-1328.12907359,-1224.887527856 -gdb_17427,CC12CC3C(C13)C2O,2.62538,2.61649,1.86582,1.5935,70.5,-0.248,0.0788,0.3269,805.5092,0.154104,-347.759521,-347.752329,-347.751385,-347.79032,28.896,-1734.9419032721,-1746.427200499,-1756.503740021,-1614.1407731911 -gdb_17428,CC12CC3C(C1O)N23,2.73561,2.5886,1.89648,1.6569,66.73,-0.2497,0.0637,0.3134,783.7258,0.142596,-363.809773,-363.802662,-363.801718,-363.840583,27.966,-1617.8713141961,-1628.5182593991,-1638.001802916,-1503.4544606811 -gdb_17429,CC12CN3C(C13)C2O,2.69014,2.64871,1.86283,1.132,66.67,-0.2385,0.068,0.3064,786.2196,0.142359,-363.796259,-363.789159,-363.788215,-363.827046,28.016,-1609.39115757,-1620.045005372,-1629.528548889,-1494.959871348 -gdb_17430,CC12OC3C(C13)C2O,2.78008,2.7423,1.96455,2.0806,63,-0.2369,0.0794,0.3162,750.8297,0.130292,-383.68057,-383.673832,-383.672888,-383.711015,26.995,-1549.066207364,-1559.05866068,-1567.949208192,-1441.157877197 -gdb_17431,CC1C2C3CC1(C)C23,2.60117,2.52891,1.82515,0.2712,77.96,-0.241,0.0902,0.3312,854.2762,0.177352,-311.829224,-311.821719,-311.820775,-311.860312,30.234,-1915.014395948,-1928.081015855,-1939.343547387,-1781.2796778681 -gdb_17432,CC1C2C3CC1(C)N23,2.70764,2.51126,1.85684,1.7116,74.06,-0.2376,0.0811,0.3187,831.8127,0.166017,-327.881976,-327.874565,-327.873621,-327.91307,29.234,-1799.5125793721,-1811.7490048721,-1822.418540399,-1672.1590003131 -gdb_17433,CC1C2C3CC1(O)C23,2.68861,2.53507,1.86037,1.0865,70.48,-0.2356,0.0718,0.3073,808.9762,0.153525,-347.754157,-347.746769,-347.745825,-347.7853,29.218,-1731.5759449961,-1742.938250459,-1753.014789981,-1610.9906780111 -gdb_17434,CC1C2C3N2CC13C,2.64884,2.57278,1.82103,1.9533,74.04,-0.2309,0.0806,0.3116,835.0913,0.165715,-327.867142,-327.859731,-327.858787,-327.898234,29.323,-1790.204110866,-1802.4405363661,-1813.110071893,-1662.8492767891 -gdb_17435,CC1C2C3N2CC13O,2.73663,2.5846,1.85826,2.3406,66.69,-0.2276,0.0605,0.2881,789.1946,0.141547,-363.791494,-363.78396,-363.783016,-363.823989,28.395,-1606.401077185,-1616.782586081,-1626.266129598,-1493.041576335 -gdb_17436,CC1C2C3OC1(C)C23,2.73551,2.63565,1.89775,1.5739,70.48,-0.2265,0.0842,0.3107,803.6361,0.153034,-347.748816,-347.741535,-347.740591,-347.779737,28.89,-1728.224419427,-1739.6538683531,-1749.730407875,-1607.4998454441 -gdb_17437,CC1N2C3CC1(C)C23,2.68243,2.5494,1.86232,1.7925,74.11,-0.2296,0.0836,0.3132,829.3136,0.16573,-327.869677,-327.862286,-327.861342,-327.900728,29.328,-1791.794846181,-1804.043821861,-1814.713357388,-1664.414284235 -gdb_17438,CC1N2C3CC1(O)C23,2.69659,2.64897,1.90335,2.2913,66.94,-0.2328,0.0658,0.2985,781.5959,0.142266,-363.795869,-363.788836,-363.787891,-363.826568,28.054,-1609.14642906,-1619.842319965,-1629.325235973,-1494.659922046 -gdb_17439,OC1C2C3CC1(O)C23,2.7256,2.6614,1.91601,1.5738,63.5,-0.2446,0.0717,0.3163,756.3536,0.130733,-383.685171,-383.678392,-383.677448,-383.715527,27.519,-1551.9533762731,-1561.92010172,-1570.810649232,-1443.989197805 -gdb_17440,OC1C2C3N2CC13O,2.77274,2.68183,1.90511,1.6788,59.52,-0.2412,0.0609,0.3021,739.5166,0.118911,-399.720714,-399.714011,-399.713067,-399.751097,26.683,-1425.652757316,-1434.777993194,-1443.075544701,-1324.082895558 -gdb_17441,CC12CC1C1C(O)C21,3.86476,1.74401,1.65282,1.4202,71.5,-0.2008,0.0751,0.2759,877.4594,0.153227,-347.725352,-347.717856,-347.716912,-347.756486,29.886,-1713.500548251,-1724.795082742,-1734.871622264,-1592.9096336851 -gdb_17442,CC12CN1C1C(O)C21,4.05368,1.77465,1.67486,1.2259,68.02,-0.2181,0.0627,0.2808,850.6129,0.141554,-363.765834,-363.758512,-363.757568,-363.79683,28.97,-1590.299196245,-1600.813737049,-1610.297280566,-1475.999059404 -gdb_17443,CC12NC1C1C(O)C21,3.93149,1.81087,1.7241,3.7107,67.68,-0.2116,0.0674,0.279,839.1147,0.142309,-363.775064,-363.768117,-363.767173,-363.805695,28.203,-1596.091104315,-1606.8409609941,-1616.324504511,-1481.561926689 -gdb_17444,CC12OC1C1C(O)C21,3.96649,1.83644,1.76066,3.2047,63.65,-0.2334,0.0523,0.2858,818.0021,0.129479,-383.660333,-383.653402,-383.652458,-383.690975,27.784,-1536.367307731,-1546.23865181,-1555.129199322,-1428.582596837 -gdb_17445,CC1C2C1C1(C)CN21,4.69851,1.55048,1.39331,1.6224,75.38,-0.2134,0.0769,0.2903,975.9739,0.164815,-327.846935,-327.839217,-327.838273,-327.878271,30.467,-1777.524036503,-1789.5678167401,-1800.237352267,-1650.322314622 -gdb_17446,CC1C2C3CC3(C)C12,3.28272,2.0515,1.61513,0.1491,78.74,-0.2522,0.0959,0.3481,895.5333,0.177503,-311.831876,-311.824209,-311.823265,-311.863158,30.606,-1916.6785498161,-1929.6435132651,-1940.906044797,-1783.065568482 -gdb_17447,CC1C2C3CC3(C)N12,3.31675,2.1883,1.68815,1.6089,75.13,-0.2213,0.089,0.3102,853.7295,0.165531,-327.868929,-327.861374,-327.86043,-327.900082,29.938,-1791.325469449,-1803.4715336531,-1814.14106918,-1664.0089134211 -gdb_17448,CC1C2C3CC3(O)C12,3.4083,2.0951,1.65992,1.2612,71.49,-0.2459,0.0781,0.3239,845.0603,0.153763,-347.755364,-347.747894,-347.74695,-347.786535,29.509,-1732.333348359,-1743.644198084,-1753.720737606,-1611.7656516261 -gdb_17449,CC1C2C3NC3(C)C12,3.34015,2.05546,1.62515,1.6446,74.6,-0.2475,0.094,0.3414,874.5583,0.166202,-327.87447,-327.86694,-327.865996,-327.905687,29.768,-1794.802496818,-1806.964248747,-1817.633784274,-1667.5261013661 -gdb_17450,CC1C2C3OC3(C)C12,3.41574,2.04315,1.62669,2.0159,70.71,-0.2402,0.0845,0.3247,860.5724,0.15308,-347.754309,-347.746809,-347.745865,-347.785555,29.306,-1731.671326364,-1742.963350819,-1753.039890341,-1611.150692806 -gdb_17451,CC1C2N1C1CC21C,4.651,1.54174,1.38893,1.4881,75.67,-0.2139,0.0747,0.2886,981.7889,0.164766,-327.847861,-327.840113,-327.839169,-327.879246,30.49,-1778.105109837,-1790.130064804,-1800.799600331,-1650.9341358971 -gdb_17452,CC1C2N1C1CC21O,4.81962,1.54771,1.40302,2.5409,68.23,-0.2182,0.0697,0.2879,932.7683,0.141144,-363.768531,-363.76112,-363.760175,-363.799565,29.311,-1591.991588018,-1602.450280521,-1611.933196529,-1477.715296519 -gdb_17453,CN1C2C3CC3(C)C12,3.38091,2.12564,1.66608,1.3386,75.04,-0.2317,0.0867,0.3184,858.8835,0.165647,-327.863457,-327.855942,-327.854998,-327.894615,29.679,-1787.891740201,-1800.0629047651,-1810.732440292,-1660.578321718 -gdb_17454,CN1C2C3CC3(O)C12,3.51299,2.16417,1.70996,1.7717,67.82,-0.2308,0.0689,0.2996,809.9354,0.141899,-363.786132,-363.77881,-363.777866,-363.817177,28.599,-1603.036373927,-1613.5509147311,-1623.034458248,-1488.766985027 -gdb_17455,CN1C2C3NC3(C)C12,3.45034,2.11976,1.67144,0.5237,70.88,-0.2249,0.0761,0.301,839.8691,0.154289,-343.904086,-343.896685,-343.895741,-343.935209,28.894,-1664.782632018,-1676.136152355,-1686.212691877,-1543.824624687 -gdb_17456,CN1C2C3OC3(C)C12,3.53142,2.10579,1.67329,1.7877,67.07,-0.2255,0.0669,0.2925,826.1509,0.141067,-363.782606,-363.775221,-363.774277,-363.81377,28.479,-1600.823777193,-1611.29878493,-1620.782328447,-1486.629061864 -gdb_17457,OC1C2C3CC3(O)C12,3.44789,2.22592,1.72866,2.5677,63.69,-0.2384,0.0585,0.2969,783.1567,0.13015,-383.679043,-383.671838,-383.670894,-383.710035,28.255,-1548.108001121,-1557.807407734,-1566.697955246,-1440.542918377 -gdb_17458,CC12CC1C1CC1C2,4.04448,1.8793,1.60804,0.3029,77.29,-0.2365,0.0843,0.3208,888.1366,0.179008,-311.856191,-311.849129,-311.848185,-311.886817,29.265,-1931.9364311511,-1945.2810375451,-1956.543569077,-1797.9118039131 -gdb_17459,CC12CC1C1CC1O2,4.17932,1.99764,1.70069,1.2899,70.42,-0.2291,0.0812,0.3103,830.1491,0.154376,-347.775837,-347.76897,-347.768026,-347.806328,28.056,-1745.1803401161,-1756.8695777681,-1766.94611729,-1624.1859372631 -gdb_17460,CC12CC1C1CN1C2,4.13273,1.92105,1.6472,1.4873,73.84,-0.2174,0.0804,0.2977,858.7996,0.167301,-327.892925,-327.88598,-327.885035,-327.923501,28.341,-1806.383175413,-1818.9120201071,-1829.580928125,-1678.704546692 -gdb_17461,CC12CC1C1OC1C2,4.14262,1.96048,1.66113,1.8787,70.17,-0.2494,0.0815,0.3309,835.2725,0.154949,-347.786958,-347.780194,-347.77925,-347.817368,27.558,-1752.1588677051,-1763.9127387841,-1773.989278306,-1631.113636623 -gdb_17462,CC12CC1N1CC1C2,4.15809,1.92861,1.6479,1.4999,73.86,-0.2248,0.0848,0.3096,857.7589,0.167203,-327.891693,-327.884759,-327.883815,-327.922232,28.385,-1805.610084325,-1818.145831618,-1828.815367145,-1677.9082377711 -gdb_17463,CC12CC3CC3C1O2,4.33549,1.93329,1.65362,1.842,70.21,-0.2508,0.0834,0.3341,841.4771,0.154836,-347.79101,-347.784176,-347.783232,-347.82149,27.752,-1754.7015341731,-1766.4114796221,-1776.488019144,-1633.700228721 -gdb_17464,CC12CC3NC3C1N2,4.27179,1.95452,1.66006,2.9788,70.31,-0.227,0.0706,0.2976,833.734,0.156533,-343.948448,-343.941747,-343.940802,-343.978799,27.382,-1692.620186276,-1704.4129629131,-1714.488874926,-1571.177741997 -gdb_17465,CC12CC3NC3C1O2,4.40547,1.952,1.6596,3.1279,67.02,-0.2369,0.0708,0.3078,822.042,0.143189,-363.825994,-363.819274,-363.81833,-363.85642,26.989,-1628.050137685,-1638.9424389071,-1648.425982424,-1513.3923207141 -gdb_17466,CC12CC3OC3C1N2,4.3041,1.97986,1.67717,2.504,66.32,-0.2357,0.0665,0.3022,812.6329,0.143715,-363.832216,-363.825601,-363.824657,-363.862535,26.645,-1631.9544986831,-1642.9126883501,-1652.396231867,-1517.229538249 -gdb_17467,CC12CC3OC3C1O2,4.43836,1.98248,1.67918,3.3067,63.01,-0.2593,0.0595,0.3188,799.8612,0.130398,-383.709925,-383.703305,-383.702361,-383.74031,26.202,-1567.4867340591,-1577.553233437,-1586.443780949,-1459.5407533521 -gdb_17468,CC12CN3CC3C1N2,4.29481,1.93356,1.65812,0.2428,70.29,-0.2159,0.0652,0.2811,837.2537,0.155801,-343.937034,-343.930226,-343.929282,-343.9675,27.562,-1685.45779855,-1697.1834317241,-1707.259971246,-1564.087517806 -gdb_17469,CC12CN3CC3C1O2,4.44592,1.97112,1.6923,1.3237,66.88,-0.2234,0.068,0.2914,813.2162,0.143105,-363.826137,-363.819437,-363.818493,-363.856543,26.799,-1628.139871472,-1639.044722874,-1648.528266391,-1513.469504321 -gdb_17470,OC12CC1C1CC1C2,4.12996,1.91123,1.63271,1.0957,69.97,-0.241,0.0786,0.3196,838.3757,0.155311,-347.779702,-347.772927,-347.771983,-347.810045,28.17,-1747.605662401,-1759.352630881,-1769.4291704029,-1626.518388216 -gdb_17471,OC12CC1C1CN1C2,4.22626,1.95389,1.67239,2.2485,66.59,-0.2225,0.0692,0.2917,809.5858,0.143585,-363.815676,-363.809023,-363.808079,-363.845954,27.244,-1621.5754998231,-1632.509844148,-1641.993387665,-1506.8248115201 -gdb_17472,OC12CC1C1NC1C2,4.1982,1.96399,1.6665,0.8945,66.79,-0.2329,0.074,0.3069,808.473,0.143968,-363.82497,-363.818381,-363.817437,-363.855159,27.276,-1627.4075684691,-1638.3820733701,-1647.865616887,-1512.601031865 -gdb_17473,OC12CC1C1OC1C2,4.23019,1.99423,1.68772,1.1059,62.91,-0.2544,0.0688,0.3233,786.0617,0.131187,-383.710213,-383.70372,-383.702776,-383.740362,26.494,-1567.6674566511,-1577.813649672,-1586.704197184,-1459.5733838201 -gdb_17474,OC12CC1N1CC1C2,4.24732,1.9636,1.67398,2.5856,66.61,-0.2272,0.0721,0.2994,808.1742,0.143527,-363.81452,-363.807884,-363.80694,-363.844765,27.264,-1620.8500994191,-1631.7951113971,-1641.278654914,-1506.078703319 -gdb_17475,CC12CC3C(C=C1)C23,3.47658,2.46424,1.94981,0.3969,75.22,-0.2179,0.021,0.2389,770.7243,0.155369,-310.644941,-310.638531,-310.637587,-310.674817,27.07,-1799.717774815,-1811.6944115891,-1821.770951111,-1678.5934775991 -gdb_17476,CC12CC3C(C=C1)N23,3.51688,2.55755,2.01578,1.5816,71.33,-0.2118,0.0059,0.2177,742.5668,0.143756,-326.691805,-326.685488,-326.684544,-326.721645,26.205,-1680.521185247,-1691.6670001051,-1701.150543622,-1565.7516716741 -gdb_17477,CC12CN3C(C=C1)C23,3.57708,2.4967,1.96113,1.6296,71.61,-0.2249,0.0047,0.2295,750.067,0.143624,-326.682105,-326.675774,-326.67483,-326.711966,26.27,-1674.434347947,-1685.571377679,-1695.054921196,-1559.6780120631 -gdb_17478,CC12OC3C(C=C1)C23,3.68458,2.55372,2.02227,1.4305,68.08,-0.2235,0.0053,0.2288,724.1462,0.130784,-346.564568,-346.558321,-346.557377,-346.594341,25.953,-1612.949761109,-1623.250948853,-1632.141496365,-1504.875768566 -gdb_17479,OC12CC3C(C=C1)C23,3.517,2.53561,1.99457,1.1234,67.77,-0.2253,0.0157,0.2411,723.4339,0.131492,-346.569037,-346.562779,-346.561835,-346.598876,26.059,-1615.75409883,-1626.048383975,-1634.9389314869,-1507.7215218811 -gdb_17480,OC12CN3C(C=C1)C23,3.64118,2.56837,1.99363,2.3126,64.42,-0.2286,-0.0051,0.2236,703.2692,0.120109,-362.607153,-362.601178,-362.600234,-362.636669,24.997,-1491.06806053,-1500.650750469,-1508.948301976,-1389.210172141 -gdb_17481,CC12CC3C(CC1)C23,3.27754,2.35106,1.85703,0.2038,77.21,-0.2482,0.0905,0.3388,821.8255,0.179398,-311.860725,-311.853925,-311.852981,-311.891036,28.432,-1934.781556957,-1948.2905707091,-1959.553102241,-1800.559264384 -gdb_17482,CC12CC3C(CO1)C23,3.37705,2.48148,1.94305,1.4572,70.26,-0.2344,0.0945,0.3289,770.9736,0.155333,-347.783956,-347.777415,-347.776471,-347.814083,26.938,-1750.275085687,-1762.1688912731,-1772.245430795,-1629.052269558 -gdb_17483,CC12CC3C(OC1)C23,3.41548,2.41794,1.91772,1.6756,69.94,-0.2247,0.0893,0.314,774.5805,0.155395,-347.777753,-347.771222,-347.770277,-347.807887,26.843,-1746.3826473601,-1758.2827280361,-1768.358640049,-1625.1642237941 -gdb_17484,CC12CC3C1N3CC2,3.41274,2.36643,1.89976,1.5208,73.59,-0.2322,0.0867,0.319,795.4625,0.16768,-327.899032,-327.892381,-327.891436,-327.929244,27.496,-1810.215372876,-1822.9287052161,-1833.597613234,-1682.308330879 -gdb_17485,CC12CCC3C(O1)C23,3.48045,2.43251,1.92796,1.6044,69.84,-0.2208,0.0893,0.3102,773.7086,0.1551,-347.781937,-347.775335,-347.774391,-347.812144,27.106,-1749.0081450161,-1760.8636725531,-1770.940212075,-1627.835529607 -gdb_17486,CC12CN3C(CC1)C23,3.37597,2.38261,1.87095,1.8363,73.41,-0.2205,0.0823,0.3027,799.7861,0.167821,-327.897904,-327.891245,-327.890301,-327.928115,27.53,-1809.507542724,-1822.2158549921,-1832.885390519,-1681.599873218 -gdb_17487,CC12CN3C(CO1)C23,3.48167,2.509,1.95583,0.7078,66.46,-0.2307,0.0875,0.3182,749.8138,0.143533,-363.819291,-363.812852,-363.811907,-363.849362,26.131,-1623.843944858,-1634.9125761091,-1644.395492117,-1508.963362192 -gdb_17488,CC12COC3C(O1)C23,3.6179,2.49703,1.98474,2.2362,62.75,-0.2153,0.0778,0.2931,729.0547,0.130908,-383.693962,-383.687627,-383.686683,-383.723994,25.533,-1557.4698078921,-1567.715147335,-1576.605694847,-1449.302316508 -gdb_17489,OC12CC3C(CC1)C23,3.3126,2.41516,1.89507,1.1482,69.83,-0.2421,0.0756,0.3177,774.4406,0.155684,-347.78575,-347.779167,-347.778222,-347.815902,27.368,-1751.400836833,-1763.268287041,-1773.344199054,-1630.193708429 -gdb_17490,OC12CC3C(OC1)C23,3.45387,2.48434,1.95812,1.1562,62.71,-0.2307,0.0645,0.2952,727.6721,0.131672,-383.700647,-383.694352,-383.693407,-383.730592,25.749,-1561.6647055571,-1571.93514536,-1580.825065363,-1453.4426208901 -gdb_17491,OC12CC3C1N3CC2,3.4478,2.43279,1.94081,2.1536,66.25,-0.2339,0.0693,0.3032,747.9933,0.143993,-363.822919,-363.8165,-363.815556,-363.852948,26.404,-1626.1205475101,-1637.201728941,-1646.685272458,-1511.213609466 -gdb_17492,OC12CN3C(CC1)C23,3.40962,2.44899,1.91084,2.4931,66.15,-0.2196,0.0665,0.2862,752.2823,0.144016,-363.822086,-363.815619,-363.814675,-363.852168,26.501,-1625.597832513,-1636.6488935121,-1646.132437029,-1510.7241524461 -gdb_17493,CC12CC1C1CC21C,2.89343,2.37302,1.60988,0.4368,78.25,-0.1994,0.0911,0.2905,886.602,0.176479,-311.808108,-311.800256,-311.799311,-311.839481,31.509,-1901.763915904,-1914.612790188,-1925.874694211,-1768.208037889 -gdb_17494,CC12CC1C1CC21O,2.95785,2.42112,1.64406,1.0685,71.11,-0.2043,0.0756,0.2799,839.3199,0.152656,-347.731338,-347.72374,-347.722795,-347.762459,30.446,-1717.256817125,-1728.4873456981,-1738.563257711,-1596.657744942 -gdb_17495,CC12CC1C1NC21C,2.9524,2.391,1.62896,1.7921,75.02,-0.1985,0.083,0.2815,864.6905,0.164889,-327.851065,-327.843352,-327.842407,-327.882319,30.76,-1780.1156486731,-1792.162566455,-1802.831474473,-1652.8624710541 -gdb_17496,CC12CC1C1OC21C,2.9901,2.40301,1.64072,1.9621,71.02,-0.2209,0.0718,0.2927,847.4199,0.152115,-347.738775,-347.731115,-347.730171,-347.770039,30.118,-1721.923601558,-1733.1152245731,-1743.191764095,-1601.4142631621 -gdb_17497,CC12CC1N1CC21C,2.9694,2.43345,1.63848,1.6473,74.63,-0.2117,0.0787,0.2904,859.5748,0.164702,-327.84913,-327.841388,-327.840444,-327.880454,30.703,-1778.901418758,-1790.930138779,-1801.599674306,-1651.692166769 -gdb_17498,CC12CN1C1CC21O,3.03361,2.48648,1.67385,2.5652,67.62,-0.2158,0.0692,0.285,812.279,0.140947,-363.771616,-363.764156,-363.763212,-363.802658,29.581,-1593.927453283,-1604.3553978451,-1613.838941362,-1479.656181856 -gdb_17499,CC12NC1C1CC21O,3.01825,2.43438,1.66093,1.1485,67.84,-0.2037,0.0735,0.2772,818.3022,0.141248,-363.773619,-363.766199,-363.765255,-363.804584,29.61,-1595.18435381,-1605.637398732,-1615.120942249,-1480.86476419 -gdb_17500,CC12NC1C1NC21C,3.02385,2.38817,1.63254,3.0506,71.88,-0.1936,0.076,0.2696,847.7624,0.153027,-343.882774,-343.875146,-343.874202,-343.913997,30.118,-1651.40916021,-1662.620236004,-1672.696775526,-1530.513903779 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-gdb_17505,C#CC12CC3C(C1)C23,4.81514,1.76752,1.61034,0.7528,75.08,-0.2448,0.0384,0.2832,832.0238,0.131037,-309.38432,-309.37783,-309.376886,-309.414554,26.614,-1636.51837164,-1646.6677022061,-1655.558249718,-1528.9896844181 -gdb_17506,C#CC12CC3C(C1)N23,4.87363,1.82397,1.65207,1.7727,71.47,-0.247,0.0164,0.2634,803.7104,0.119536,-325.432776,-325.426394,-325.42545,-325.462966,25.635,-1518.3207764,-1527.6486976851,-1535.946249192,-1417.1418527491 -gdb_17507,C#CC12CC3C(O1)C23,5.0736,1.82346,1.66558,1.8518,67.52,-0.2378,0.0147,0.2524,786.8268,0.106496,-345.294742,-345.288476,-345.287532,-345.324848,25.233,-1443.974137589,-1452.4862971741,-1460.190852676,-1349.480067315 -gdb_17508,C#CC12CC3C1N3C2,5.0355,1.76238,1.61059,1.3148,71.27,-0.237,0.0276,0.2646,814.2327,0.119342,-325.422089,-325.415717,-325.414773,-325.452285,25.677,-1511.6145877171,-1520.948784092,-1529.246335599,-1410.4394291201 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-gdb_17513,N#CC12CC3C1N3C2,5.02321,1.78163,1.62536,2.9561,65.61,-0.2624,0.0051,0.2674,788.3729,0.109146,-341.528093,-341.522091,-341.521147,-341.558108,23.536,-1429.528880409,-1438.206074861,-1445.910630363,-1334.61751665 -gdb_17514,O=CC12CC3C(C1)C23,4.62198,1.79154,1.59799,2.8632,68.81,-0.2488,-0.0293,0.2195,823.6488,0.131104,-346.559853,-346.553345,-346.552401,-346.590676,25.34,-1609.991056174,-1620.128464069,-1629.019011581,-1502.575948081 -gdb_17515,O=CC12CC3C(C1)N23,4.72472,1.83249,1.63604,2.7984,64.79,-0.256,-0.0408,0.2151,797.0311,0.119507,-362.608373,-362.601927,-362.600983,-362.639245,24.464,-1491.83362151,-1501.1207547101,-1509.418306217,-1390.826635325 -gdb_17516,O=CC12CC3C(O1)C23,4.65459,1.87392,1.67888,2.493,61.1,-0.2461,-0.045,0.201,774.5189,0.106263,-382.47177,-382.465337,-382.464393,-382.502919,24.199,-1418.3849480781,-1426.791686151,-1434.496241653,-1324.2893460191 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-gdb_17553,CC12CN1CC21CC1,3.21693,2.0605,1.63308,1.5804,75.29,-0.2217,0.0837,0.3055,879.0181,0.165549,-327.870493,-327.862933,-327.861989,-327.901811,29.873,-1792.306893525,-1804.449820184,-1815.119355711,-1665.093876482 -gdb_17554,CC12CN1CC21CN1,3.266,2.09384,1.64592,2.3153,71.76,-0.2214,0.0691,0.2905,854.614,0.154285,-343.911827,-343.904411,-343.903467,-343.943069,28.974,-1669.640179187,-1680.984286889,-1691.060826411,-1548.756845427 -gdb_17555,CC12CN1CC21CO1,3.32193,2.11843,1.65161,2.2912,68.26,-0.2331,0.08,0.3131,836.5833,0.141487,-363.795429,-363.788078,-363.787134,-363.826707,28.257,-1608.8703251,-1619.366668143,-1628.85021166,-1494.747145797 -gdb_17556,CC12NC1CC21CC1,3.14598,2.08439,1.6206,1.7496,75.8,-0.2179,0.0815,0.2995,881.968,0.165672,-327.870125,-327.862559,-327.861615,-327.901432,30.032,-1792.075970213,-1804.215131818,-1814.884667345,-1664.856050571 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-gdb_17561,CC12OC1CC21CO1,3.27967,2.14981,1.63614,0.3672,64.55,-0.2489,0.08,0.3289,824.8832,0.128789,-383.680637,-383.673328,-383.672383,-383.711937,27.781,-1549.108250467,-1558.742396144,-1567.632316147,-1441.736440495 -gdb_17562,OC12CC1CC21CC1,3.19714,2.09396,1.64257,1.3634,72.04,-0.2278,0.0758,0.3035,855.2871,0.153832,-347.755738,-347.748467,-347.747523,-347.786701,29.351,-1732.568036725,-1744.003760741,-1754.080300263,-1611.8698181201 -gdb_17563,OC12CC1CC21CN1,3.24606,2.12819,1.65691,0.8393,68.33,-0.2306,0.0588,0.2893,830.9355,0.142681,-363.797132,-363.790001,-363.789057,-363.828016,28.425,-1609.938972927,-1620.5733679501,-1630.056911467,-1495.568555078 -gdb_17564,OC12CC1CC21CO1,3.34074,2.17963,1.66292,1.2659,64.9,-0.2315,0.0796,0.3111,809.0066,0.12993,-383.681779,-383.674792,-383.673848,-383.712602,27.594,-1549.8248657451,-1559.66106932,-1568.551616832,-1442.15373398 -gdb_17565,OC12CC1OC21CC1,3.33889,2.14012,1.66981,1.1856,64.84,-0.2242,0.0676,0.2918,815.0658,0.12924,-383.669193,-383.662106,-383.661161,-383.700033,28.156,-1541.9270374711,-1551.700490146,-1560.590410149,-1434.266573359 -gdb_17566,CC12CC(C1)C1CC21,3.30358,2.29441,1.8549,0.178,77.77,-0.2475,0.0959,0.3434,825.1222,0.179519,-311.837366,-311.830748,-311.829803,-311.867467,28.345,-1920.123574226,-1933.7467946161,-1945.008698639,-1785.769504763 -gdb_17567,CC12CC(C1)C1CN21,3.27816,2.44857,1.93705,1.3165,74.48,-0.2266,0.0948,0.3214,789.6794,0.167706,-327.87719,-327.870695,-327.869751,-327.907204,27.535,-1796.509321298,-1809.3205450421,-1819.990080569,-1668.478032519 -gdb_17568,CC12CC(C1)C1NC21,3.36696,2.32918,1.88274,1.4676,74.31,-0.223,0.0872,0.3103,800.8261,0.167991,-327.87878,-327.872282,-327.871338,-327.908813,27.585,-1797.5070606081,-1810.3164018251,-1820.985937352,-1669.4876945001 -gdb_17569,CC12CC(C1)C1OC21,3.40786,2.346,1.89967,1.8545,70.09,-0.2503,0.0865,0.3368,782.0011,0.155307,-347.762659,-347.756259,-347.755315,-347.792653,26.82,-1736.911026514,-1748.8933108691,-1758.969850391,-1615.604751688 -gdb_17570,CC12CC(C1)N1CC21,3.44246,2.30308,1.89627,1.5718,74.31,-0.2261,0.092,0.3181,799.8894,0.16785,-327.875144,-327.868666,-327.867722,-327.905153,27.447,-1795.225437884,-1808.0473292811,-1818.716864808,-1667.1910115601 -gdb_17571,CC12CC(O1)C1CC21,3.47274,2.39746,1.93951,1.6381,70.42,-0.2473,0.0922,0.3396,774.7378,0.155148,-347.766445,-347.759996,-347.759052,-347.796456,27.058,-1739.286775588,-1751.2383120021,-1761.314851524,-1617.991168415 -gdb_17572,CC12CC(O1)C1NC21,3.52445,2.42197,1.95146,3.0293,67.11,-0.2272,0.0772,0.3044,755.7309,0.14345,-363.797969,-363.791614,-363.79067,-363.827947,26.342,-1610.4641979601,-1621.585539967,-1631.069083484,-1495.525256957 -gdb_17573,CC12CC(O1)C1OC21,3.56816,2.43896,1.96866,3.0281,63,-0.2439,0.0757,0.3195,737.416,0.130696,-383.680515,-383.674248,-383.673304,-383.710472,25.582,-1549.0316943691,-1559.319704424,-1568.210251936,-1440.81713981 -gdb_17574,OC12CC(C1)C1CC21,3.34668,2.36015,1.89644,1.3025,70.27,-0.2449,0.0769,0.3218,776.3251,0.15613,-347.763457,-347.757201,-347.756257,-347.79321,27.058,-1737.4117786961,-1749.484424347,-1759.560963869,-1615.954274201 -gdb_17575,OC12CC(C1)C1NC21,3.41278,2.3965,1.92592,1.5959,66.81,-0.2268,0.0769,0.3036,752.0708,0.144602,-363.804608,-363.798468,-363.797524,-363.8343,26.296,-1614.630230211,-1625.8864866531,-1635.37003017,-1499.5118216341 -gdb_17576,OC12CC(C1)C1OC21,3.45512,2.41456,1.9439,2.6502,62.65,-0.2542,0.0689,0.3232,733.3793,0.131751,-383.688152,-383.682095,-383.68115,-383.717815,25.593,-1553.8239806021,-1564.243767547,-1573.13368755,-1445.424938397 -gdb_17577,OC12CC(C1)N1CC21,3.48302,2.37131,1.93926,2.0144,66.87,-0.2284,0.0703,0.2987,751.2688,0.14431,-363.800219,-363.794076,-363.793132,-363.829906,26.237,-1611.8760932101,-1623.130467125,-1632.614010642,-1496.754547088 -gdb_17578,CC12CC1(C)C1CC21,2.61975,2.37269,1.80242,0.0798,78.76,-0.2432,0.093,0.3361,869.92,0.177133,-311.836694,-311.828933,-311.827989,-311.86797,31.028,-1919.7018881781,-1932.6078657811,-1943.870397313,-1786.0851417901 -gdb_17579,CC12CC1(C)C1NC21,2.65035,2.40279,1.83351,1.2696,75.42,-0.2252,0.0984,0.3236,846.5933,0.165652,-327.874141,-327.866476,-327.865531,-327.905397,30.279,-1794.5960463571,-1806.673084571,-1817.341992589,-1667.3441237561 -gdb_17580,CC12CC1(C)C1OC21,2.66557,2.41716,1.83815,1.8277,71.01,-0.2474,0.0847,0.3321,830.1187,0.152748,-347.756112,-347.748476,-347.747532,-347.78743,29.664,-1732.802725091,-1744.009408322,-1754.085947844,-1612.327272181 -gdb_17581,CC12CC1(C)N1CC21,2.65313,2.44548,1.82365,1.682,75.17,-0.2248,0.0887,0.3135,846.1435,0.16519,-327.873805,-327.866099,-327.865155,-327.90511,30.316,-1794.3852033331,-1806.4365136781,-1817.106049205,-1667.164028673 -gdb_17582,CC12CC1(O)C1CC21,2.72271,2.39634,1.8456,1.2294,71.56,-0.2418,0.0792,0.3211,822.4802,0.153514,-347.759464,-347.751935,-347.750991,-347.790581,29.865,-1734.906135259,-1746.1799619531,-1756.256501475,-1614.30455304 -gdb_17583,CC12CC1(O)C1CN21,2.71751,2.49858,1.85725,1.4741,68.15,-0.2312,0.0717,0.3029,799.8123,0.141658,-363.7962,-363.788795,-363.787851,-363.827239,29.074,-1609.3541345391,-1619.816592096,-1629.300135613,-1495.0809805851 -gdb_17584,CC12CC1(O)C1NC21,2.727,2.45027,1.86445,1.6927,67.96,-0.2249,0.0844,0.3093,800.2819,0.142316,-363.798474,-363.791185,-363.790241,-363.829447,28.823,-1610.7810900051,-1621.316338606,-1630.799882123,-1496.4665204571 -gdb_17585,CC12CC1(O)C1OC21,2.77093,2.43981,1.87003,2.9372,63.84,-0.244,0.0659,0.3099,785.0667,0.129111,-383.676096,-383.668732,-383.667788,-383.707193,28.453,-1546.258732098,-1555.85836478,-1564.748912292,-1438.7595377991 -gdb_17586,CC12NC1(C)C1CC21,2.67134,2.41108,1.78475,1.4388,74.85,-0.2449,0.0987,0.3436,852.7955,0.16569,-327.88121,-327.873531,-327.872586,-327.912509,30.288,-1799.031907478,-1811.100160566,-1821.769068584,-1671.806967764 -gdb_17587,CC12NC1(C)C1NC21,2.70328,2.43667,1.81076,2.0603,71.61,-0.2339,0.0884,0.3223,830.6242,0.154129,-343.91726,-343.909686,-343.908742,-343.948513,29.558,-1673.049435584,-1684.2943968641,-1694.370936386,-1552.173004423 -gdb_17588,CC12NC1(C)C1OC21,2.72071,2.44781,1.81324,1.0783,67.24,-0.2457,0.0701,0.3158,814.5777,0.141253,-363.797944,-363.790417,-363.789473,-363.829225,28.943,-1610.448510235,-1620.834411694,-1630.317955211,-1496.327213459 -gdb_17589,CC12OC1(C)C1CC21,2.74393,2.42859,1.76679,1.8148,71.1,-0.2363,0.0894,0.3257,839.3904,0.152558,-347.763181,-347.755511,-347.754566,-347.79454,29.849,-1737.238586212,-1748.423934137,-1758.49984615,-1616.788861171 -gdb_17590,CC12OC1(C)C1NC21,2.77387,2.45299,1.79058,1.259,67.73,-0.2343,0.081,0.3153,817.759,0.140989,-363.798167,-363.7906,-363.789655,-363.829486,29.119,-1610.588444742,-1620.949245841,-1630.432161849,-1496.490993308 -gdb_17591,CC12OC1(C)C1OC21,2.79105,2.46341,1.79181,0.5233,63.56,-0.2432,0.0625,0.3057,802.047,0.128118,-383.677996,-383.670505,-383.669561,-383.709288,28.481,-1547.4509991981,-1556.970938237,-1565.861485749,-1440.074169154 -gdb_17592,OC12CC1(O)C1CC21,2.76076,2.45946,1.85125,1.6213,64.26,-0.228,0.0672,0.2952,781.3269,0.129962,-383.681226,-383.674005,-383.67306,-383.712076,28.611,-1549.477853268,-1559.1672197371,-1568.05713974,-1441.8236642461 -gdb_17593,OC12CC1(O)C1NC21,2.75429,2.52864,1.86708,2.5213,60.61,-0.2153,0.0701,0.2854,759.3456,0.118879,-399.719744,-399.712839,-399.711894,-399.750348,27.467,-1425.0440735861,-1434.042552646,-1442.339476644,-1323.612891317 -gdb_17594,OC12CC1(O)C1OC21,2.81538,2.50601,1.88094,2.3371,56.48,-0.2373,0.06,0.2972,743.2451,0.105634,-419.59724,-419.59026,-419.589316,-419.627968,27.096,-1360.4426495451,-1368.5055126861,-1376.210068188,-1265.8268425251 -gdb_17595,CC(=O)C(=N)N1CC1,3.86633,1.64692,1.20698,2.2007,68.14,-0.2457,-0.0558,0.1899,987.9393,0.129189,-379.912849,-379.904496,-379.903552,-379.946273,29.419,-1533.948260536,-1542.926659308,-1551.81720682,-1427.549089514 -gdb_17596,CC(=O)C(=O)C1CC1,4.29915,1.36339,1.13337,0.6574,67.01,-0.2381,-0.0797,0.1584,1063.101,0.128337,-383.765431,-383.756912,-383.755968,-383.799479,29.689,-1602.317248613,-1611.1921084,-1620.082655912,-1496.669833373 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-gdb_17609,CC(C)C(=O)C1CC1,3.91789,1.29356,1.13033,2.5558,76.25,-0.2385,-0.0093,0.2292,1148.8798,0.175526,-349.023774,-349.014551,-349.013606,-349.058173,33.309,-1900.420419135,-1912.408351071,-1923.670255094,-1768.5073596821 -gdb_17610,CC(C)C(=O)C1CN1,3.99282,1.27427,1.15555,2.3964,72.93,-0.2527,-0.0232,0.2295,1123.1161,0.164569,-365.063747,-365.054743,-365.053799,-365.097781,32.175,-1776.899665048,-1788.135841202,-1798.805376729,-1651.134938777 -gdb_17611,CC(C)C(=O)C1CO1,4.01729,1.30827,1.12491,3.4331,68.75,-0.2468,-0.0298,0.217,1108.1578,0.151225,-384.936244,-384.927229,-384.926285,-384.970529,31.695,-1709.161323516,-1719.5020443271,-1729.578583849,-1590.291666137 -gdb_17612,CC(C)C(=O)N1CC1,3.59708,1.34918,1.27312,2.8028,73.07,-0.2434,0.0056,0.249,1080.7125,0.164106,-365.069955,-365.060878,-365.059934,-365.10439,32.234,-1780.79524092,-1791.985608917,-1802.655144444,-1655.2821457581 -gdb_17613,CC(O)C(=O)C1CC1,4.028,1.32273,1.13234,3.2581,69.49,-0.2624,-0.025,0.2374,1094.2323,0.152404,-384.952811,-384.944185,-384.943241,-384.98634,31.513,-1719.557265119,-1730.142086931,-1740.218626453,-1600.213210936 -gdb_17614,CC(O)C(=O)C1CN1,4.13384,1.31083,1.14489,1.7852,66.29,-0.2649,-0.0391,0.2258,1070.9472,0.141268,-400.991236,-400.982752,-400.981807,-401.024632,30.519,-1595.0651271001,-1604.849874937,-1614.332790945,-1482.014988187 -gdb_17615,CC(O)C(=O)C1CO1,3.34865,1.62011,1.24401,2.6976,61.4,-0.2655,-0.0436,0.2219,972.7405,0.128344,-420.864202,-420.855924,-420.85498,-420.897128,29.891,-1527.621087289,-1536.6465492361,-1545.537096748,-1421.013583279 -gdb_17616,CC(O)C(=O)N1CC1,3.68869,1.56159,1.17988,3.7217,65.84,-0.2558,-0.0097,0.2462,1015.2008,0.140871,-400.996105,-400.987599,-400.986655,-401.029821,30.517,-1598.1204684211,-1607.89141106,-1617.374954577,-1485.271132388 -gdb_17617,CN(C)C(=O)C1CC1,3.98201,1.39715,1.14035,3.3667,74.76,-0.2326,0.0303,0.2629,1102.3409,0.164818,-365.079674,-365.070447,-365.069502,-365.114566,32.129,-1786.894000891,-1797.990242538,-1808.659150556,-1661.667677342 -gdb_17618,CN(C)C(=O)C1CN1,4.02473,1.43104,1.1522,3.8666,71.06,-0.244,0.0181,0.2621,1067.6026,0.153937,-381.121352,-381.112406,-381.111462,-381.155523,30.983,-1664.443149649,-1674.826541072,-1684.903080594,-1545.141766078 -gdb_17619,CN(C)C(=O)C1CO1,4.10142,1.40273,1.13836,4.576,67.41,-0.2419,0.0101,0.252,1064.1152,0.14052,-400.99275,-400.983673,-400.982729,-401.028077,30.526,-1596.015175726,-1605.427810726,-1614.911354243,-1484.176756692 -gdb_17620,CN(C)C(=O)N1CC1,3.74269,1.6159,1.23277,2.8971,70.64,-0.2333,0.0406,0.2739,1014.3272,0.15318,-381.124234,-381.115276,-381.114332,-381.158273,31.097,-1666.251630587,-1676.627491902,-1686.704031424,-1546.867415828 -gdb_17621,CC(C)C(C)C1CC1,3.00116,1.43215,1.05113,0.1181,85.09,-0.2696,0.0903,0.3599,1224.1731,0.222236,-314.268593,-314.258771,-314.257827,-314.302859,37.192,-2190.037157941,-2205.2040504711,-2218.838566023,-2031.5547399191 -gdb_17622,CC(C)C(C)C1CO1,3.11998,1.42558,1.05535,1.7598,77.84,-0.2614,0.0825,0.3439,1181.2234,0.198178,-350.192745,-350.183091,-350.182147,-350.227049,35.533,-2006.1086224601,-2019.6032035051,-2032.051727047,-1860.7649878801 -gdb_17623,CC(C)C(O)C1CC1,3.31436,1.24343,1.16419,1.5296,78.07,-0.2578,0.0728,0.3305,1186.6919,0.198556,-350.196543,-350.186753,-350.185809,-350.231034,36.164,-2008.4919016421,-2021.9011414631,-2034.349665005,-1863.2656112451 -gdb_17624,CC(C)C(O)C1CN1,3.2218,1.4236,1.06931,1.6156,74.52,-0.2456,0.0717,0.3173,1156.0553,0.187369,-366.237377,-366.227812,-366.226868,-366.2717,35.113,-1885.511432804,-1898.172681897,-1910.028209434,-1746.5570948621 -gdb_17625,CC(C)C(O)C1CO1,3.84587,1.35332,1.22077,1.6223,70.76,-0.2625,0.0762,0.3386,1082.8988,0.175478,-386.122739,-386.113683,-386.112739,-386.156126,33.62,-1825.8459945571,-1837.938092987,-1849.200624519,-1693.041872324 -gdb_17626,CC(O)C(C)C1CC1,2.68231,1.54839,1.19927,1.4596,77.67,-0.2564,0.0739,0.3303,1120.9981,0.198709,-350.196484,-350.186852,-350.185908,-350.230541,36.057,-2008.454878611,-2021.963264854,-2034.411788396,-1862.956249308 -gdb_17627,CC(O)C(C)C1CO1,3.18433,1.4533,1.0761,1.7235,70.79,-0.2596,0.0666,0.3261,1130.1376,0.174555,-386.119611,-386.110153,-386.109209,-386.153841,34.401,-1823.8831464051,-1835.722986217,-1846.985517749,-1691.608014259 -gdb_17628,CC(O)C(C)N1CC1,2.74749,1.67079,1.2934,2.5933,75.01,-0.2443,0.081,0.3253,1052.228,0.187459,-366.23567,-366.226519,-366.225575,-366.268983,34.513,-1884.4402749411,-1897.36131276,-1909.216840297,-1744.852152909 -gdb_17629,CC(O)C(O)C1CC1,3.20866,1.44794,1.08325,0.4312,70.98,-0.2453,0.066,0.3113,1132.6339,0.174641,-386.122227,-386.112528,-386.111583,-386.156839,35.187,-1825.5247099491,-1837.213320092,-1848.475224115,-1693.489286241 -gdb_17630,CC(O)C(O)C1CN1,3.30132,1.43618,1.08657,1.5043,67.48,-0.2463,0.0608,0.307,1109.1619,0.163596,-402.162369,-402.152888,-402.151944,-402.197018,34.077,-1702.1100048831,-1713.046231735,-1723.715767262,-1576.475172975 -gdb_17631,CC(O)C(O)C1CO1,3.74138,1.37728,1.13328,1.7266,63.94,-0.2516,0.0689,0.3205,1077.0398,0.151808,-422.049648,-422.040825,-422.039881,-422.082943,32.496,-1643.6475013891,-1654.108076419,-1664.184615941,-1523.9005864281 -gdb_17632,CC(=O)C(O)C1CC1,3.24304,1.56004,1.1314,2.9629,68.32,-0.2585,-0.0256,0.2329,1059.3321,0.151615,-384.947038,-384.938191,-384.937247,-384.981026,31.886,-1715.9346556621,-1726.380797985,-1736.457337507,-1596.87862811 -gdb_17633,CC(=O)C(O)C1CN1,3.49549,1.52635,1.2698,2.4927,64.57,-0.2458,-0.0327,0.2131,995.7909,0.141055,-400.989388,-400.98095,-400.980006,-401.02276,30.388,-1593.9054904681,-1603.719103719,-1613.202647236,-1480.840291339 -gdb_17634,CC(=O)C(O)C1CO1,3.31758,1.63875,1.32343,3.0999,61.11,-0.264,-0.0289,0.2351,954.1431,0.127853,-420.868579,-420.860135,-420.859191,-420.902184,29.866,-1530.3676941821,-1539.288989635,-1548.179537147,-1424.186268783 -gdb_17635,CC(C1CC1)C(C)=O,2.92197,1.51595,1.18704,2.5557,75.33,-0.2361,-0.0075,0.2286,1098.534,0.174814,-349.018237,-349.008857,-349.007913,-349.052947,33.718,-1896.9459018021,-1908.835314825,-1920.097846357,-1765.2279976481 -gdb_17636,CC(C1CC1)C(N)=O,3.05332,1.47231,1.22678,3.3078,71.67,-0.239,0.0361,0.2751,1068.5327,0.164502,-365.090448,-365.081149,-365.080205,-365.125061,33.386,-1793.654782857,-1804.7058438561,-1815.375379383,-1668.2533842971 -gdb_17637,CC(C1CN1)C(C)=O,2.96907,1.51055,1.1975,3.0895,71.91,-0.2374,-0.0158,0.2216,1073.3497,0.163698,-365.05757,-365.048353,-365.047409,-365.092177,32.704,-1773.023541955,-1784.1260586921,-1794.795594219,-1647.618378341 -gdb_17638,CC(C1CN1)C(N)=O,3.11519,1.47,1.23027,4.2695,68.2,-0.2372,0.0284,0.2657,1044.1335,0.15337,-381.129667,-381.120494,-381.11955,-381.164202,32.392,-1669.660886984,-1679.9018338641,-1689.978373386,-1550.587916689 -gdb_17639,CC(C1C[NH2+]1)C([O-])=O,2.96407,1.86557,1.32153,5.9641,63.93,-0.2517,0.0253,0.2771,944.2021,0.142457,-401.016234,-401.008293,-401.007349,-401.048831,29.221,-1610.7515970821,-1620.8770823061,-1630.360625823,-1497.200078478 -gdb_17640,CC(C1CO1)C(C)=O,3.31801,1.35087,1.20606,2.408,68.02,-0.2442,-0.0174,0.2268,1080.478,0.150839,-384.940224,-384.931034,-384.930089,-384.975424,31.951,-1711.6588093361,-1721.8897160721,-1731.965628085,-1593.363322692 -gdb_17641,CC(C1CO1)C(N)=O,3.25939,1.41441,1.23373,3.6389,64.56,-0.2469,0.0258,0.2726,1034.4428,0.140663,-401.012724,-401.003679,-401.002734,-401.047357,31.587,-1608.5490404921,-1617.98175578,-1627.464671788,-1496.275130212 -gdb_17642,CC(N1CC1)C(C)=O,2.9809,1.67374,1.39535,1.8655,72.34,-0.2162,-0.0191,0.1971,995.8143,0.163165,-365.048424,-365.039275,-365.038331,-365.083175,32.666,-1767.284344641,-1778.42953199,-1789.099067517,-1641.969542323 -gdb_17643,CC(N1CC1)C(N)=O,2.7343,1.82606,1.51641,3.07,68.62,-0.2202,0.0222,0.2425,934.2909,0.15297,-381.122384,-381.11342,-381.112475,-381.15611,32.305,-1665.0907389371,-1675.4628351981,-1685.538747211,-1545.5101138611 -gdb_17644,CC(=O)N(C)C1CC1,3.27303,1.67343,1.18934,3.6339,72.6,-0.234,0.0325,0.2665,1035.5245,0.164232,-365.077835,-365.068778,-365.067834,-365.111714,32.447,-1785.74001184,-1796.9429300171,-1807.612465544,-1659.878021674 -gdb_17645,CN(C1CC1)C(=O)N,3.91089,1.44665,1.1627,3.6437,69.76,-0.218,0.06,0.278,1053.8448,0.154095,-381.136185,-381.127536,-381.126591,-381.169627,31.81,-1673.7509906461,-1684.3207522421,-1694.396664255,-1553.992153014 -gdb_17646,NC(=O)C(O)C1CC1,3.47204,1.55387,1.13452,4.0738,64.62,-0.2547,0.0185,0.2732,1031.2634,0.141734,-401.019662,-401.01122,-401.010276,-401.052873,31.276,-1612.902697934,-1622.713801149,-1632.197344666,-1499.736469856 -gdb_17647,NC(=O)C(O)C1CN1,3.66406,1.51574,1.29441,3.5977,60.94,-0.2441,0.0119,0.256,964.2004,0.130853,-417.061193,-417.05296,-417.052015,-417.094305,29.986,-1490.359602869,-1499.412675212,-1508.302595215,-1383.508625367 -gdb_17648,NC(=O)C(O)C1CO1,3.52201,1.59082,1.34265,4.2598,57.62,-0.2606,0.0151,0.2756,930.1919,0.117669,-436.939646,-436.931411,-436.930467,-436.9729,29.488,-1426.358704941,-1434.5219695221,-1442.819521029,-1326.33439785 -gdb_17649,[NH3+]C(C1CC1)C([O-])=O,3.03518,1.77441,1.30821,5.0164,63.81,-0.2499,0.0172,0.2671,956.5696,0.142986,-401.016951,-401.008908,-401.007964,-401.050098,29.711,-1611.2015210351,-1621.2630003411,-1630.7465438581,-1497.9951323811 -gdb_17650,[NH3+]C(C1CN1)C([O-])=O,3.31011,1.5757,1.19465,4.1089,60.6,-0.2539,0.0113,0.2651,991.4672,0.131655,-417.056296,-417.04829,-417.047346,-417.089372,28.945,-1487.286691296,-1496.4822081821,-1505.3727556941,-1380.4131234701 -gdb_17651,[NH3+]C(C1CO1)C([O-])=O,3.81975,1.48629,1.22378,5.3525,56.89,-0.2549,0.0134,0.2684,969.3476,0.119203,-436.941748,-436.934106,-436.933162,-436.974185,27.842,-1427.6777288591,-1436.213106277,-1444.5106577841,-1327.140746915 -gdb_17652,CC1(CCC1)C2CC2,3.90348,1.3876,1.36716,0.0521,81.66,-0.261,0.0827,0.3438,1058.665,0.200894,-313.049009,-313.040696,-313.039752,-313.081614,32.706,-2052.588841599,-2066.9255397221,-2079.374063264,-1906.4350929 -gdb_17653,CC1(CCC1)C1CO1,3.3238,1.67902,1.45634,1.6602,74.16,-0.2622,0.0854,0.3476,966.2785,0.176858,-348.975712,-348.967615,-348.966671,-349.007976,31.004,-1870.261081577,-1882.9555886471,-1894.218120179,-1737.008290409 -gdb_17654,CC1(CCC1)N2CC2,3.37698,1.70206,1.48961,1.008,78.24,-0.2219,0.0858,0.3077,969.2248,0.188588,-329.087178,-329.078999,-329.078054,-329.119405,31.977,-1927.936061276,-1941.4676653521,-1953.32256538,-1787.922488142 -gdb_17655,CC1(CCO1)C1CC1,3.17464,1.83972,1.53013,1.5733,74.07,-0.2439,0.0826,0.3265,938.6535,0.176781,-348.980602,-348.972425,-348.97148,-349.013114,31.15,-1873.329600587,-1885.973906937,-1897.23581096,-1740.232431651 -gdb_17656,CC1(CCO1)C1CN1,3.19415,1.88025,1.55483,2.6691,70.27,-0.2387,0.0731,0.3117,908.7944,0.165774,-365.021438,-365.013409,-365.012465,-365.053901,30.094,-1750.350386767,-1762.1983841961,-1772.867919723,-1623.599843857 -gdb_17657,CC1(CCO1)C1CO1,3.25675,1.84476,1.52003,2.4049,66.96,-0.2428,0.0782,0.321,905.0814,0.152681,-384.901249,-384.893235,-384.892291,-384.933904,29.501,-1687.2016460611,-1698.1705033811,-1708.247042903,-1567.309149012 -gdb_17658,CC1(COC1)C2CC2,3.94212,1.41024,1.36776,1.8727,74.15,-0.2424,0.0808,0.3232,1015.5581,0.177042,-348.968355,-348.960144,-348.9592,-349.001551,30.881,-1865.644497864,-1878.2674689081,-1889.53000044,-1732.976545084 -gdb_17659,CC1(COC1)C1CO1,3.3044,1.7446,1.46968,2.9867,66.87,-0.2449,0.0715,0.3164,921.8037,0.153007,-384.892893,-384.884939,-384.883995,-384.925409,29.208,-1681.9581808571,-1692.964688717,-1703.041228239,-1561.978460057 -gdb_17660,CC1(COC1)N2CC2,3.97704,1.4978,1.45091,2.6046,71.3,-0.2335,0.0757,0.3093,962.3983,0.164964,-365.002234,-364.994122,-364.993178,-365.036266,30.062,-1738.299703931,-1750.095618113,-1760.76515364,-1612.533722642 -gdb_17661,C1CC(C1)(C2CC2)O,3.70631,1.52854,1.45975,1.4217,74.75,-0.2474,0.0709,0.3184,982.7304,0.177004,-348.980966,-348.972867,-348.971922,-349.013233,31.662,-1873.5580138631,-1886.2512659151,-1897.513169938,-1740.3071052221 -gdb_17662,OC1(CCC1)C1CN1,3.79439,1.54343,1.47199,2.7831,70.92,-0.234,0.0645,0.2985,955.6263,0.16604,-365.022379,-365.014438,-365.013494,-365.054506,30.612,-1750.9408727361,-1762.8440909571,-1773.513626484,-1623.979486802 -gdb_17663,OC1(CCC1)C1CO1,3.04301,1.94261,1.53982,1.5191,66.91,-0.261,0.0707,0.3317,892.1353,0.153047,-384.901625,-384.893778,-384.892834,-384.933693,29.936,-1687.4375894451,-1698.511240768,-1708.58778029,-1567.176744613 -gdb_17664,C1CC1C2(COC2)O,3.96855,1.49336,1.437,0.7725,67.56,-0.2514,0.0612,0.3126,953.0774,0.153158,-384.898622,-384.890683,-384.889739,-384.931102,29.823,-1685.553179918,-1696.5691004131,-1706.645639935,-1565.5508687941 -gdb_17665,OC1(COC1)C1CN1,4.06682,1.50807,1.44845,2.1738,63.82,-0.243,0.0527,0.2958,925.8513,0.142151,-400.93915,-400.931363,-400.930419,-400.971542,28.771,-1562.380693326,-1572.602814936,-1582.086358453,-1448.700535377 -gdb_17666,OC1(COC1)C1CO1,3.34782,1.79851,1.50344,1.9566,59.86,-0.2548,0.0609,0.3158,874.6311,0.128949,-420.817806,-420.809974,-420.809029,-420.850726,28.191,-1498.5071797251,-1507.812510686,-1516.702430689,-1391.895910661 -gdb_17667,CC1(CC1O)C1CC1,3.94931,1.31193,1.283,1.32,75.33,-0.2405,0.0819,0.3225,1066.1737,0.175925,-348.972091,-348.963372,-348.962428,-349.005402,33.256,-1867.988871488,-1880.29306796,-1891.555599492,-1735.393082243 -gdb_17668,CC1(CC1O)C1CN1,3.85032,1.44823,1.26627,2.1258,71.28,-0.2381,0.075,0.3131,1020.7466,0.164707,-365.013863,-365.005321,-365.004377,-365.046694,32.256,-1745.5970060921,-1757.123091404,-1767.792626931,-1619.077386494 -gdb_17669,CC1(CC1O)C1CO1,3.86537,1.48573,1.28898,1.2213,67.85,-0.2549,0.0783,0.3332,992.7335,0.152037,-384.898957,-384.890535,-384.88959,-384.931534,31.445,-1685.7633954331,-1696.476229081,-1706.552141094,-1565.821952682 -gdb_17670,CC1(CC1O)N1CC1,3.85278,1.50996,1.31309,0.909,71.67,-0.2178,0.0774,0.2952,997.9099,0.163933,-365.007055,-364.99858,-364.997635,-365.039596,32.342,-1741.32492482,-1752.893053235,-1763.561961253,-1614.6233276121 -gdb_17671,CC1CC1(C)C1CC1,3.66654,1.41496,1.23277,0.1635,82.19,-0.2459,0.0931,0.339,1108.0551,0.199471,-313.050903,-313.041921,-313.040976,-313.08406,34.474,-2053.777343645,-2067.6942382471,-2080.14213428,-1907.9699799141 -gdb_17672,CC1CC1(C)C1CO1,3.85753,1.40736,1.23235,1.867,75.05,-0.2558,0.0889,0.3448,1069.0984,0.175521,-348.973209,-348.964392,-348.963448,-349.006618,32.733,-1868.69042655,-1880.93312714,-1892.195658672,-1736.1561331871 -gdb_17673,CC1CC1(C)N1CC1,3.88859,1.36262,1.33209,1.0469,79.74,-0.2244,0.0845,0.309,1070.6883,0.18755,-329.083471,-329.074622,-329.073677,-329.116771,33.608,-1925.609885413,-1938.721058459,-1950.575958487,-1786.2696294361 -gdb_17674,CC1CC1(O)C1CC1,3.98267,1.40981,1.25292,1.3036,75.23,-0.2419,0.0832,0.3251,1063.5975,0.175903,-348.977994,-348.969318,-348.968374,-349.010837,33.246,-1871.6930571151,-1884.024236474,-1895.286768006,-1738.803593658 -gdb_17675,CC1CC1(O)C1CN1,4.20654,1.34582,1.29975,1.684,72.02,-0.2326,0.0554,0.288,1042.4224,0.164818,-365.018716,-365.010172,-365.009228,-365.051515,32.207,-1748.642307269,-1760.1671375631,-1770.83667309,-1622.102607383 -gdb_17676,CC1CC1(O)C1CO1,4.24589,1.36881,1.32837,1.2603,68.71,-0.2428,0.0811,0.3239,1013.9272,0.152358,-384.904062,-384.895821,-384.894877,-384.936453,31.111,-1688.9668288781,-1699.7932416551,-1709.869781177,-1568.908669453 -gdb_17677,CC1NC1(C)C1CN1,3.80745,1.45694,1.2526,1.6084,75.01,-0.2411,0.0645,0.3056,1054.1962,0.176939,-345.135742,-345.126996,-345.126052,-345.168849,32.698,-1809.806237008,-1822.0928632281,-1833.35539476,-1676.722245761 -gdb_17678,CC1NC1(C)C1CO1,3.78973,1.47845,1.26407,2.4695,71.59,-0.245,0.0768,0.3218,1032.9276,0.16402,-365.01747,-365.008784,-365.00784,-365.050743,31.959,-1747.860431055,-1759.296155071,-1769.965690598,-1621.618170435 -gdb_17679,CC1OC1(C)C1CC1,3.83083,1.49662,1.26757,1.7252,75.13,-0.2577,0.0929,0.3506,1050.5975,0.175302,-348.984457,-348.97564,-348.974696,-349.017505,32.988,-1875.7486477821,-1887.991348372,-1899.253879904,-1742.98782367 -gdb_17680,CC1OC1(C)C1CN1,3.87759,1.51273,1.28065,2.4125,71.32,-0.2409,0.0906,0.3315,1021.8764,0.164276,-365.02435,-365.015686,-365.014742,-365.057319,31.947,-1752.1776929751,-1763.627222189,-1774.296757716,-1625.744669619 -gdb_17681,CC1OC1(C)C1CO1,3.34545,1.56747,1.37902,2.9467,67.73,-0.252,0.0806,0.3326,988.0932,0.151174,-384.903762,-384.895111,-384.894167,-384.9369,31.335,-1688.778576178,-1699.347710265,-1709.424249787,-1569.189165976 -gdb_17682,CN1CC1(C)C1CC1,3.98457,1.34117,1.29575,1.0904,79.45,-0.2181,0.0845,0.3026,1083.0397,0.18768,-329.082968,-329.074147,-329.073203,-329.116028,33.571,-1925.294248386,-1938.422991684,-1950.278519221,-1785.803390249 -gdb_17683,CN1CC1(C)C1CO1,4.07752,1.36728,1.33068,2.2225,72.4,-0.2281,0.0855,0.3137,1030.8321,0.163661,-365.007296,-364.998653,-364.997709,-365.040435,31.845,-1741.476154489,-1752.938861392,-1763.608396919,-1615.149807663 -gdb_17684,OC1CC1(O)C1CC1,4.17377,1.42548,1.27074,2.2574,67.66,-0.2319,0.0648,0.2967,1006.0628,0.152541,-384.899702,-384.891515,-384.89057,-384.932055,31.662,-1686.230889638,-1697.091187901,-1707.167099914,-1566.148884871 -gdb_17685,OC1CC1(O)C1CN1,4.32864,1.39482,1.33648,3.302,64.83,-0.229,0.0562,0.2852,975.1186,0.141565,-400.943118,-400.935122,-400.934178,-400.97533,30.504,-1564.8706490381,-1574.961621267,-1584.445164784,-1451.077539469 -gdb_17686,OC1CC1(O)C1CO1,4.41451,1.40111,1.33622,2.3748,61.17,-0.2358,0.0655,0.3013,955.9064,0.128933,-420.825487,-420.817736,-420.816792,-420.85738,29.496,-1503.3270763541,-1512.6832355441,-1521.5737830561,-1396.071355547 -gdb_17687,C1CC1C12CC(C1)C2,4.53788,1.51053,1.46654,0.1863,79.2,-0.2645,0.095,0.3595,963.1408,0.178917,-311.808153,-311.801103,-311.800159,-311.839644,28.411,-1901.792153809,-1915.1442903111,-1926.406821843,-1768.3103218561 -gdb_17688,C1CC1C12CC(C1)O2,4.67398,1.55451,1.51351,1.8302,71.93,-0.2295,0.0881,0.3176,915.2453,0.154165,-347.722728,-347.715751,-347.714807,-347.754268,27.508,-1711.8539646351,-1723.4741762971,-1733.550715819,-1591.5178187231 -gdb_17689,C1CC1C12CN(C1)C2,4.7349,1.49444,1.45249,2.0131,75.17,-0.2257,0.0833,0.309,949.5075,0.167411,-327.831377,-327.82443,-327.823486,-327.862862,27.545,-1767.761251481,-1780.2888411571,-1790.958376684,-1640.6530284411 -gdb_17690,C1CN1C12CC(C1)C2,4.60054,1.61701,1.56174,1.082,76.11,-0.2287,0.0912,0.3199,906.6245,0.167122,-327.844608,-327.837763,-327.836819,-327.875787,27.488,-1776.06382306,-1788.655418654,-1799.324954181,-1648.763582266 -gdb_17691,C1CN1C12CN(C1)C2,4.7987,1.59963,1.5464,1.9633,72.29,-0.2297,0.0797,0.3094,893.1271,0.155553,-343.869134,-343.862375,-343.861431,-343.900327,26.649,-1642.84993745,-1654.606318565,-1664.682858087,-1521.935855749 -gdb_17692,C1NC1C12CC(C1)O2,4.78737,1.5572,1.51706,1.2872,68.48,-0.2316,0.0689,0.3005,895.2472,0.14306,-363.760843,-363.754016,-363.753072,-363.792251,26.511,-1587.167298826,-1597.992456585,-1607.476000102,-1473.125695693 -gdb_17693,C1OC1C12CC(C1)C2,4.72176,1.52278,1.48709,1.6904,72.11,-0.261,0.0956,0.3566,919.7607,0.155069,-347.72922,-347.722418,-347.721474,-347.760563,26.606,-1715.927753063,-1727.6577788,-1737.734318322,-1595.467987878 -gdb_17694,C1OC1C12CC(C1)O2,4.86112,1.60817,1.56034,2.4904,64.9,-0.24,0.0802,0.3202,862.6727,0.130246,-383.641314,-383.634605,-383.63366,-383.672611,25.688,-1524.4327140601,-1534.443365137,-1543.33328514,-1417.059021561 -gdb_17695,C1OC1C12CN(C1)C2,4.93251,1.50603,1.47236,2.0435,68.09,-0.2306,0.0837,0.3143,906.1738,0.143504,-363.751383,-363.744674,-363.74373,-363.78276,25.77,-1581.231063686,-1592.130267507,-1601.613811024,-1467.170007774 -gdb_17696,CC12C3C1C1CC3C21,4.92801,1.97463,1.93289,0.289,74.81,-0.2288,0.1005,0.3294,786.9354,0.155504,-310.601304,-310.595119,-310.594174,-310.631106,25.925,-1772.3351645821,-1784.4529908811,-1794.528902894,-1651.1644317 -gdb_17697,CC12C3C1C1CC3N21,4.98471,2.05346,2.02134,1.6534,70.99,-0.2179,0.0938,0.3117,753.6827,0.143918,-326.643194,-326.637105,-326.636161,-326.672948,25.074,-1650.017345248,-1661.3062321581,-1670.789775675,-1535.1938659011 -gdb_17698,CC12C3C1C1OC3C21,5.17264,1.98795,1.96504,1.9923,66.58,-0.2413,0.0835,0.3248,746.537,0.131462,-346.52247,-346.516537,-346.515592,-346.552133,24.443,-1586.532887227,-1597.0311127971,-1605.9210328,-1478.3898686941 -gdb_17699,CC12C3C1N1CC3C21,5.05654,2.02963,1.9799,1.65,70.85,-0.214,0.0833,0.2973,759.4809,0.143871,-326.634109,-326.62804,-326.627096,-326.663852,25.049,-1644.3164259831,-1655.617863073,-1665.10140659,-1529.4860440371 -gdb_17700,CC12C3C4CC(C14)N23,5.08682,2.03295,1.99137,1.7237,70.96,-0.221,0.0877,0.3087,757.8946,0.143772,-326.646202,-326.640117,-326.639173,-326.67594,25.111,-1651.9048923201,-1663.196289266,-1672.679832783,-1537.0713728291 -gdb_17701,OC12C3C1C1CC3C21,5.02189,2.01677,1.96529,1.2972,67.03,-0.2292,0.0781,0.3073,735.5973,0.132021,-346.522283,-346.516497,-346.515552,-346.551663,24.679,-1586.4155430441,-1597.0060124371,-1605.89593244,-1478.094939464 -gdb_17702,OC12C3C1C1OC3C21,5.27541,2.03095,1.99946,1.9514,59.01,-0.2398,0.0685,0.3083,695.3964,0.107869,-382.441763,-382.436215,-382.43527,-382.471018,23.242,-1399.555285515,-1408.5173690531,-1416.221297046,-1304.27118141 -gdb_17703,OC12C3C1N1CC3C21,5.15479,2.07544,2.01579,0.2384,63.1,-0.2179,0.0709,0.2887,708.1332,0.120361,-362.554619,-362.548958,-362.548014,-362.583925,23.793,-1458.102502724,-1467.8822304891,-1476.179781996,-1356.1128374451 -gdb_17704,CC1C2C3C(C)C2C13,5.66426,1.43282,1.39128,0.001,79.57,-0.2786,0.0958,0.3744,998.6975,0.177337,-311.800687,-311.793321,-311.792377,-311.831765,29.453,-1897.107171615,-1910.2610152731,-1921.523546805,-1763.3661784451 -gdb_17705,CC1C2C3C(C)N2C13,5.91961,1.46359,1.43035,1.6232,76.01,-0.2255,0.083,0.3085,966.4694,0.165524,-327.834368,-327.827056,-327.826112,-327.865432,28.792,-1769.6381309,-1781.9366797911,-1792.606215318,-1642.2657265711 -gdb_17706,CC1C2C3C(O)C2C13,5.84792,1.44082,1.40181,1.6441,71.73,-0.2513,0.0724,0.3237,945.4759,0.153994,-347.726747,-347.719674,-347.71873,-347.757589,28.188,-1714.375923306,-1725.9358941041,-1736.012433626,-1593.6017761121 -gdb_17707,CC1C2C3C(O)C2N13,5.77517,1.53261,1.47174,2.1884,68.34,-0.2373,0.0785,0.3158,899.125,0.142623,-363.761892,-363.755078,-363.754134,-363.792525,27.089,-1587.825555767,-1598.6588711431,-1608.14241466,-1473.2976331591 -gdb_17708,CC1C2C3C1C2N3C,5.87324,1.48317,1.44252,1.1736,76,-0.2087,0.0867,0.2954,956.6325,0.165401,-327.82707,-327.81985,-327.818906,-327.857986,28.735,-1765.058570218,-1777.414849937,-1788.084385464,-1637.593294557 -gdb_17709,CN1C2C3C(O)C2C13,6.06223,1.50518,1.46803,2.2419,68.58,-0.2099,0.076,0.2859,900.2144,0.141992,-363.752163,-363.745221,-363.744276,-363.782852,27.454,-1581.720520706,-1592.4735149301,-1601.956430938,-1467.227738602 -gdb_17710,CN1C2C3C1C2N3C,6.10074,1.53605,1.49699,1.1796,72.45,-0.2098,0.0739,0.2837,915.2058,0.153284,-343.852077,-343.844981,-343.844037,-343.882847,28.073,-1632.146516437,-1643.6914270191,-1653.767966541,-1510.966998429 -gdb_17711,OC1C2C3C(O)C2C13,6.04834,1.44834,1.41233,0.2957,64.2,-0.2579,0.0634,0.3212,892.6179,0.130684,-383.652974,-383.646241,-383.645296,-383.683518,26.857,-1531.749469,-1541.7450598611,-1550.634979864,-1423.903262224 -gdb_17712,CC1C2C3C1C2C3=O,6.66913,1.47059,1.41363,3.4262,69.26,-0.2398,0.009,0.2488,901.5797,0.130797,-346.550493,-346.543921,-346.542977,-346.581035,25.71,-1604.1175719341,-1614.2148192531,-1623.105366765,-1496.526133812 -gdb_17713,CC1C2C3N1C2C3=O,6.84325,1.51176,1.45571,3.6514,66.16,-0.2493,-0.0148,0.2345,870.3511,0.118683,-362.575774,-362.569251,-362.568307,-362.606275,25.16,-1471.377455619,-1480.6162706261,-1488.913822133,-1370.137663595 -gdb_17714,CN1C2C3C1C2C3=O,6.96667,1.52487,1.46264,2.7197,65.57,-0.2236,0.0011,0.2247,861.1667,0.118629,-362.574107,-362.567679,-362.566734,-362.604449,25.101,-1470.3313981161,-1479.629826478,-1487.926750476,-1368.991832161 -gdb_17715,OC1C2C3C1C2C3=O,6.86307,1.49858,1.4415,3.8752,62.15,-0.2431,0.0086,0.2517,844.3197,0.107319,-382.476628,-382.470325,-382.469381,-382.506956,24.437,-1421.4333868001,-1429.921701043,-1437.626256545,-1326.822599852 -gdb_17716,C1C2C3C4C=CC13C24,4.77013,2.58406,2.11645,0.1029,72.44,-0.2168,0.0051,0.2218,679.6361,0.132659,-309.356927,-309.351724,-309.35078,-309.385681,23.002,-1619.329017603,-1630.285952252,-1639.176499764,-1510.871617061 -gdb_17717,C1C2C3C4C=CC13N24,4.88089,2.66017,2.18031,1.6314,68.56,-0.2194,-0.008,0.2115,654.8624,0.120867,-325.395576,-325.390465,-325.389521,-325.424265,22.315,-1494.9774416001,-1505.1029268241,-1513.400478331,-1392.85662694 -gdb_17718,C1C2C3N4C=NC13C24,4.96878,2.73028,2.22618,1.7045,63.67,-0.2376,-0.0252,0.2125,629.2788,0.109146,-341.438739,-341.433758,-341.432814,-341.467377,21.306,-1373.458441223,-1382.7763223641,-1390.480877866,-1277.682997571 -gdb_17719,C1N2C3C4C=CC13C24,4.9504,2.6033,2.13893,1.7476,68.41,-0.225,-0.0045,0.2205,659.1838,0.120727,-325.383571,-325.378436,-325.377492,-325.412292,22.365,-1487.444196055,-1497.5546210631,-1505.85217257,-1385.343461683 -gdb_17720,O1C2C3C4C=CC13C24,4.855,2.66826,2.17774,1.9493,64.21,-0.2265,-0.0087,0.2178,637.7608,0.107967,-345.25976,-345.254705,-345.253761,-345.288426,22.041,-1422.0226177511,-1431.2946907351,-1438.999246237,-1326.624934517 -gdb_17721,C1C2C3C4CCC13C24,4.38031,2.45982,2.00578,0.2052,75.39,-0.2643,0.1014,0.3658,733.4262,0.15707,-310.590237,-310.584697,-310.583753,-310.619396,24.125,-1765.390522479,-1777.9130920831,-1787.989631605,-1643.81630131 -gdb_17722,C1C2C3C4CCC13N24,4.47943,2.53391,2.06835,1.606,71.67,-0.2267,0.0943,0.321,707.0213,0.145238,-326.630253,-326.624787,-326.623843,-326.659357,23.507,-1641.896751279,-1653.5765762961,-1663.060119813,-1526.6653910821 -gdb_17723,C1C2C3C4COC13C24,4.51078,2.58603,2.09968,1.4072,67.64,-0.2297,0.0894,0.3191,683.3857,0.132703,-346.501197,-346.495897,-346.494953,-346.530168,22.841,-1573.18388827,-1584.0793270371,-1592.969874549,-1464.6066335091 -gdb_17724,C1C2C3C4OCC13C24,4.64559,2.49553,2.0684,1.635,67.83,-0.238,0.0897,0.3276,687.8001,0.133181,-346.505368,-346.500118,-346.499173,-346.534311,22.582,-1575.801228309,-1586.728042526,-1595.617962529,-1467.206403296 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-gdb_17785,CCOC1C2CC1C2,5.81114,1.14628,1.12091,0.9515,76.49,-0.2472,0.0969,0.344,1164.5817,0.177515,-348.94928,-348.941452,-348.940508,-348.981986,29.608,-1853.674763689,-1866.53807068,-1877.800602212,-1720.699331499 -gdb_17786,CCOC1C2CC1O2,6.07138,1.12793,1.09866,1.9455,68.97,-0.2366,0.0772,0.3138,1141.2566,0.152806,-384.859738,-384.851973,-384.851029,-384.89254,28.633,-1661.1531199621,-1672.278227023,-1682.354766545,-1541.352866736 -gdb_17787,COCC1C2CC1C2,5.77715,1.09315,1.07539,0.9617,76.79,-0.2501,0.0901,0.3402,1196.1581,0.177808,-348.936513,-348.928663,-348.927718,-348.96939,29.339,-1845.663356286,-1858.512858079,-1869.774762102,-1712.795228135 -gdb_17788,COCC1C2CC1O2,6.02214,1.08467,1.06772,2.7137,69.01,-0.236,0.0807,0.3166,1163.0813,0.153097,-384.847433,-384.839663,-384.838719,-384.88035,28.376,-1653.4316217171,-1664.553591233,-1674.630130755,-1533.7035320261 -gdb_17789,COCC1C2CN1C2,6.13692,1.09029,1.0645,1.3751,73.2,-0.2286,0.078,0.3066,1182.4658,0.166155,-364.960187,-364.952399,-364.951455,-364.993155,28.6,-1711.9148330081,-1723.914060106,-1734.583595633,-1585.481182143 -gdb_17790,OCCC1C2CC1C2,5.72527,1.02541,1.00828,1.3187,75.79,-0.2625,0.0809,0.3433,1228.9303,0.17823,-348.944228,-348.936369,-348.935425,-348.976989,29.853,-1850.504588221,-1863.348442433,-1874.610973965,-1717.5636690261 -gdb_17791,OCCC1C2CC1O2,5.97745,1.0137,0.99517,1.7578,68.11,-0.2354,0.0743,0.3097,1199.8091,0.153503,-384.855858,-384.848066,-384.847122,-384.88868,28.902,-1658.7183850421,-1669.82654936,-1679.903088882,-1538.9306819961 -gdb_17792,OCCC1C2CN1C2,5.83687,1.0677,1.05777,0.7585,72.26,-0.2267,0.0814,0.3081,1172.5928,0.166623,-364.969603,-364.961828,-364.960884,-365.002434,29.067,-1717.8234577521,-1729.8308424671,-1740.500377994,-1591.3038381541 -gdb_17793,C1CC(C1)C2CCC2,5.24622,1.16193,1.01348,0.0001,82.51,-0.2697,0.0892,0.3589,1226.6488,0.202138,-313.05164,-313.043657,-313.042712,-313.08442,30.681,-2054.2398177781,-2068.7835938711,-2081.231489904,-1908.1958831541 -gdb_17794,C1CC(C1)C1CCO1,4.66177,1.33786,1.29648,1.585,74.71,-0.2414,0.0866,0.328,1046.1667,0.178382,-348.976191,-348.968442,-348.967498,-349.008882,28.898,-1870.561658388,-1883.47453859,-1894.737070122,-1737.5768135631 -gdb_17795,C1CC(C1)C2COC2,5.31936,1.186,1.04154,1.9168,74.68,-0.2414,0.0814,0.3228,1161.0256,0.178305,-348.969708,-348.961802,-348.960858,-349.003389,28.844,-1866.4935175411,-1879.30787883,-1890.570410362,-1734.1299066261 -gdb_17796,C1CC(O1)C1CCO1,4.26087,1.58342,1.55647,1.0145,67.09,-0.2357,0.0833,0.319,909.0961,0.154826,-384.899967,-384.892505,-384.891561,-384.93244,27.012,-1686.3971795231,-1697.712421811,-1707.788961333,-1566.390475836 -gdb_17797,C1CC(O1)C1COC1,5.43664,1.27011,1.11102,2.5512,67.46,-0.2428,0.0771,0.3198,1075.0813,0.154595,-384.892405,-384.884719,-384.883775,-384.925781,27.107,-1681.6519564651,-1692.826636737,-1702.903176259,-1562.211893405 -gdb_17798,C1CN(C1)C2COC2,5.57569,1.26712,1.10334,2.5256,72.11,-0.2199,0.0719,0.2919,1094.0108,0.166435,-365.006664,-364.998928,-364.997984,-365.039851,27.907,-1741.079568801,-1753.111426367,-1763.780961894,-1614.783342407 -gdb_17799,C1C(CO1)C2COC2,5.47152,1.21617,1.07251,0.0002,67.03,-0.2484,0.0649,0.3133,1092.8825,0.154516,-384.886824,-384.879003,-384.878059,-384.921274,26.986,-1678.149828736,-1689.2397952931,-1699.316334815,-1559.383710342 -gdb_17800,CC(=O)C1C2CC1C2,4.34891,1.57192,1.38798,2.5356,72.57,-0.2373,-0.0137,0.2236,953.0993,0.153833,-347.771365,-347.76386,-347.762915,-347.803717,28.193,-1742.374119868,-1753.663006778,-1763.738918791,-1622.547511264 -gdb_17801,CC(=O)C1C2CC1O2,4.51449,1.55403,1.36566,1.8464,65,-0.2371,-0.0262,0.2109,925.9831,0.129059,-383.681615,-383.674196,-383.673252,-383.714021,27.254,-1549.7219542691,-1559.287073956,-1568.177621468,-1443.044169251 -gdb_17802,CC(=O)C1C2CN1C2,4.34606,1.63978,1.45797,1.6989,68.76,-0.2406,-0.022,0.2186,908.0073,0.14197,-363.794688,-363.787243,-363.786299,-363.827123,27.493,-1608.4053409311,-1618.842698128,-1628.326241645,-1495.008189541 -gdb_17803,CC(=O)N1C2CC1C2,4.30301,1.67233,1.49625,3.5631,69.78,-0.2286,0.0187,0.2473,897.1898,0.141997,-363.821771,-363.814336,-363.813391,-363.853886,27.614,-1625.400167178,-1635.843799465,-1645.326715473,-1511.802212908 -gdb_17804,NC(=O)C1C2CC1C2,4.50272,1.59736,1.40708,3.3517,68.95,-0.2394,0.0259,0.2653,916.6306,0.143665,-363.842992,-363.83569,-363.834746,-363.875088,27.822,-1638.716535667,-1649.243626651,-1658.727170168,-1525.106658726 -gdb_17805,NC(=O)C1C2CC1O2,4.73872,1.57271,1.35546,2.929,61.8,-0.2387,0.0114,0.2501,897.1036,0.118953,-399.753893,-399.746602,-399.745658,-399.786689,26.853,-1446.472878427,-1455.229139013,-1463.52669052,-1346.417195886 -gdb_17806,NC(=O)C1C2CN1C2,4.51185,1.67017,1.49682,2.3579,65,-0.243,0.0276,0.2706,866.6455,0.132234,-379.869309,-379.862283,-379.861339,-379.900831,26.804,-1506.626518676,-1516.437621891,-1525.328169403,-1399.033825536 -gdb_17807,NC(=O)N1C2CC1C2,4.49521,1.71636,1.53973,3.2407,65.67,-0.2312,0.0434,0.2746,855.821,0.132104,-379.88696,-379.88007,-379.879126,-379.918119,26.814,-1517.702680035,-1527.599124474,-1536.489671986,-1409.882201128 -gdb_17808,[O-]C(=O)C1C2CC1[NH2+]2,4.68018,1.60192,1.38082,12.8573,65.3,-0.1829,-0.0034,0.1795,882.6071,0.119684,-399.708212,-399.701486,-399.700542,-399.740212,25.276,-1417.8076397981,-1426.918442969,-1435.215994476,-1317.252460093 -gdb_17809,[O-]C(=O)C1C2C[NH+]1C2,4.58178,1.70074,1.50848,10.3473,62.48,-0.1952,0.0126,0.2077,841.676,0.120519,-399.712852,-399.706286,-399.705342,-399.744109,24.678,-1420.7192815581,-1429.930486169,-1438.228037676,-1319.697862666 -gdb_17810,CC(C)C1C2CC1C2,3.84724,1.43691,1.2992,0.1026,82.43,-0.2876,0.0897,0.3773,1075.0447,0.201116,-313.025134,-313.017041,-313.016097,-313.057493,31.838,-2037.607064224,-2052.0818143271,-2064.530337869,-1891.2989483111 -gdb_17811,CC(C)C1C2CC1O2,3.96373,1.41976,1.28869,2.0497,74.71,-0.2327,0.0766,0.3094,1045.7106,0.176472,-348.936819,-348.928805,-348.927861,-348.969205,30.859,-1845.8553740401,-1858.6019643571,-1869.864495889,-1712.67913897 -gdb_17812,CC(O)C1C2CC1C2,4.01423,1.44561,1.31625,1.3615,75.58,-0.2607,0.0768,0.3375,1026.7949,0.177518,-348.949651,-348.941769,-348.940825,-348.981985,30.658,-1853.9075695281,-1866.736991033,-1877.999522565,-1720.69870399 -gdb_17813,CC(O)C1C2CC1O2,4.1182,1.41922,1.29878,1.5142,67.66,-0.2349,0.0677,0.3026,1000.4965,0.15289,-384.86118,-384.853398,-384.852454,-384.89345,29.681,-1662.05798794,-1673.172427348,-1683.24896687,-1541.923899926 -gdb_17814,CC(O)C1C2CN1C2,4.16484,1.49816,1.35748,2.5418,71.9,-0.2384,0.0762,0.3145,985.5955,0.166479,-364.977017,-364.96943,-364.968485,-365.008987,29.455,-1722.475809478,-1734.601165885,-1745.270073903,-1595.415904631 -gdb_17815,CC1CC1C1CCC1,4.11124,1.23788,1.06584,0.1274,82.83,-0.2567,0.0873,0.344,1203.7397,0.200996,-313.050873,-313.042373,-313.041429,-313.084104,32.39,-2053.7585183751,-2067.9778723151,-2080.426395857,-1907.9975903101 -gdb_17816,CC1CC1C1CCO1,4.01327,1.46765,1.29237,1.6394,75.14,-0.2455,0.0799,0.3253,1035.4148,0.177394,-348.974472,-348.966254,-348.96531,-349.007496,30.508,-1869.482970417,-1882.1015488981,-1893.36408043,-1736.7070860891 -gdb_17817,CC1CC1C1COC1,4.33418,1.22809,1.06426,2.0429,74.99,-0.2409,0.0831,0.324,1159.8223,0.177228,-348.968893,-348.960533,-348.959589,-349.002451,30.566,-1865.982097706,-1878.5115699091,-1889.774101441,-1733.5413031841 -gdb_17818,CC1CN1C1CCC1,4.19041,1.34072,1.13448,1.1583,79.77,-0.2195,0.0831,0.3027,1130.4494,0.188948,-329.087332,-329.078982,-329.078038,-329.12041,31.566,-1928.032697662,-1941.456997699,-1953.312525236,-1788.553134687 -gdb_17819,CC1CN1C1COC1,4.40466,1.33467,1.13623,2.8131,72.03,-0.2311,0.0768,0.3079,1085.9663,0.16516,-365.003936,-364.995729,-364.994785,-365.037365,29.74,-1739.367724249,-1751.104025076,-1761.773560603,-1613.223355033 -gdb_17820,CC1NC1C1CCO1,3.89102,1.57542,1.35685,2.2627,71.71,-0.2395,0.071,0.3105,984.6983,0.166187,-365.016028,-365.007978,-365.007034,-365.048952,29.575,-1746.955563077,-1758.790382817,-1769.459918344,-1620.494301816 -gdb_17821,CC1OC1C1CCC1,4.45159,1.2145,1.07349,1.7937,75.79,-0.2552,0.0841,0.3393,1170.8759,0.176867,-348.978295,-348.969967,-348.969023,-349.011681,30.818,-1871.881937324,-1884.431489815,-1895.694021347,-1739.333211254 -gdb_17822,CC1OC1C1CCO1,3.94815,1.60461,1.37922,1.6129,68.02,-0.2479,0.075,0.3229,958.9999,0.153285,-384.900161,-384.892162,-384.891217,-384.93318,28.865,-1686.5189162691,-1697.497186224,-1707.573098237,-1566.854832496 -gdb_17823,CC1OC1C1COC1,4.74358,1.20962,1.07822,2.1262,68.03,-0.2488,0.0797,0.3286,1122.6915,0.152983,-384.895566,-384.88732,-384.886376,-384.929693,29.008,-1683.635512414,-1694.458787646,-1704.535327168,-1564.666708613 -gdb_17824,CN1CC1C1CCC1,4.34331,1.27222,1.09479,1.2559,79.64,-0.2194,0.0824,0.3018,1156.5337,0.189191,-329.082391,-329.074039,-329.073095,-329.115528,31.395,-1924.932175693,-1938.3552207121,-1950.210748249,-1785.489635749 -gdb_17825,CN1CC1C1CCO1,4.56309,1.31449,1.13456,1.6442,72.41,-0.2233,0.072,0.2953,1094.68,0.165385,-365.003561,-364.995382,-364.994438,-365.036842,29.689,-1739.132408374,-1750.886279453,-1761.55581498,-1612.895167826 -gdb_17826,CN1CC1C1COC1,4.57268,1.26527,1.09546,1.7607,71.86,-0.229,0.0769,0.3059,1111.7605,0.165403,-364.999739,-364.991518,-364.990573,-365.033251,29.574,-1736.734068976,-1748.461584677,-1759.130492695,-1610.641783007 -gdb_17827,OC1CC1C1CCC1,4.26947,1.25908,1.09553,1.3927,75.8,-0.2502,0.081,0.3312,1141.4884,0.177436,-348.973643,-348.96547,-348.964526,-349.006584,31.096,-1868.962765456,-1881.609581842,-1892.872113374,-1736.134797881 -gdb_17828,OC1CC1C1CCO1,3.95825,1.61039,1.37998,3.3001,67.36,-0.2262,0.0668,0.2929,944.222,0.154282,-384.899212,-384.891573,-384.890629,-384.931612,28.763,-1685.923410228,-1697.127583423,-1707.204122945,-1565.870898384 -gdb_17829,OC1CC1C1COC1,4.50434,1.25468,1.0947,3.2151,67.97,-0.2382,0.0744,0.3126,1095.2033,0.15365,-384.891849,-384.883795,-384.88285,-384.925207,29.268,-1681.303061461,-1692.2468184211,-1702.322730434,-1561.8517032391 -gdb_17830,CC(=O)C1C2CCC12,4.1668,1.60622,1.42251,2.5755,72.68,-0.2303,-0.0097,0.2206,947.7857,0.153578,-347.795859,-347.788103,-347.787158,-347.82843,29.074,-1757.744325314,-1768.875707465,-1778.951619478,-1638.055141181 -gdb_17831,CC(=O)C1C2CCN12,4.26103,1.65096,1.4549,1.8575,69.59,-0.2377,-0.0244,0.2133,915.8624,0.141852,-363.830823,-363.823213,-363.822269,-363.863201,28.238,-1631.0803786461,-1641.414196858,-1650.897740375,-1517.647459243 -gdb_17832,CC(=O)C1C2COC12,4.2968,1.63896,1.46396,3.4383,65.74,-0.2319,-0.0126,0.2193,900.2696,0.129377,-383.708911,-383.701379,-383.700435,-383.741284,27.519,-1566.8504399331,-1576.344651103,-1585.235198615,-1460.151947118 -gdb_17833,CC(=O)N1C2CCC12,4.85985,1.46216,1.22092,3.3746,70.62,-0.233,0.0111,0.2441,1004.7767,0.141364,-363.846878,-363.838999,-363.838055,-363.879688,28.537,-1641.155035641,-1651.320053932,-1660.803597449,-1527.993200126 -gdb_17834,NC(=O)C1C2CCC12,4.21116,1.65175,1.4516,3.282,68.95,-0.2342,0.0295,0.2637,906.0889,0.143356,-363.866652,-363.859045,-363.858101,-363.898862,28.743,-1653.563398607,-1663.899099346,-1673.382642863,-1540.025057692 -gdb_17835,NC(=O)C1C2CCN12,4.30437,1.70215,1.48757,2.4274,65.63,-0.2339,0.012,0.2459,873.6059,0.131827,-379.902027,-379.894661,-379.893716,-379.933902,27.793,-1527.157358138,-1536.755108293,-1545.645028296,-1419.786175675 -gdb_17836,NC(=O)C1C2COC12,4.24078,1.72181,1.49365,3.1151,61.05,-0.2361,0.0273,0.2635,847.4247,0.119937,-399.78306,-399.77613,-399.775185,-399.814429,26.436,-1464.77543343,-1473.758224765,-1482.055148763,-1363.824295546 -gdb_17837,NC(=O)N1C2CCC12,5.15025,1.47621,1.24892,3.0395,66.07,-0.2311,0.0364,0.2674,965.4998,0.131419,-379.913049,-379.905693,-379.904749,-379.94501,27.817,-1534.073762336,-1543.677787581,-1552.568335093,-1426.756545647 -gdb_17838,[O-]C(=O)C1C2C[NH2+]C12,4.19301,1.76302,1.534,6.5074,60.71,-0.2424,0.0231,0.2655,834.034,0.120897,-399.785525,-399.77906,-399.778116,-399.816312,24.894,-1466.3222431151,-1475.596826135,-1483.894377642,-1365.005894993 -gdb_17839,CC(C)C1C2CCC12,3.48131,1.49621,1.3264,0.2314,81.42,-0.2463,0.0862,0.3325,1065.4608,0.200614,-313.047556,-313.039074,-313.03813,-313.080372,32.805,-2051.677071022,-2065.9077201241,-2078.356243666,-1905.6557267221 -gdb_17840,CC(C)C1C2COC12,3.63415,1.51823,1.35015,1.5404,74.31,-0.2318,0.0782,0.31,1019.0736,0.176498,-348.963053,-348.954803,-348.953858,-348.995791,31.223,-1862.3174451461,-1874.9159433391,-1886.177847362,-1729.3620932441 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-gdb_17845,C1CC2(C1)C1CC2O1,4.55416,1.81109,1.56162,1.9049,71.57,-0.2306,0.0847,0.3153,863.8715,0.154498,-347.718879,-347.712202,-347.711257,-347.749671,26.753,-1709.4386824941,-1721.2471468561,-1731.323058869,-1588.63315985 -gdb_17846,C1CC2(O1)C1CC2C1,4.59254,1.89566,1.6288,1.5507,71.8,-0.2353,0.0984,0.3337,841.4653,0.155549,-347.736865,-347.730348,-347.729404,-347.767594,26.038,-1720.7250593681,-1732.63392517,-1742.710464692,-1599.880003657 -gdb_17847,C1CC2(O1)C1CC2O1,4.80142,1.88139,1.61635,3.4295,64.54,-0.2359,0.075,0.3109,814.2327,0.130681,-383.643221,-383.636785,-383.635841,-383.673914,25.079,-1525.629373723,-1535.811334757,-1544.7018822691,-1417.876665788 -gdb_17848,O1CC2(C1)C1CC2C1,4.62416,1.79708,1.55604,1.9186,71.38,-0.242,0.0779,0.3198,858.3303,0.155486,-347.725741,-347.719193,-347.718249,-347.756542,25.88,-1713.7446492521,-1725.634062275,-1735.710601797,-1592.944774189 -gdb_17849,O1CC2(C1)C1CC2O1,4.82076,1.79031,1.54799,1.871,64.11,-0.2432,0.0731,0.3162,828.761,0.130758,-383.635809,-383.629324,-383.62838,-383.666676,24.911,-1520.9782770151,-1531.129490108,-1540.02003762,-1413.334755646 -gdb_17850,C1C2CN1C21COC1,4.76286,1.85689,1.61027,2.4613,67.86,-0.2377,0.0694,0.3071,823.9647,0.143735,-363.752075,-363.745666,-363.744722,-363.782652,25.155,-1581.665299914,-1592.7527564351,-1602.236299952,-1467.102236802 -gdb_17851,C1CC2(C1)C1CCC21,4.61634,1.57751,1.48565,0.1396,78.8,-0.2405,0.0925,0.3331,948.7305,0.178643,-311.827701,-311.820494,-311.819549,-311.85917,28.589,-1914.058699741,-1927.3123173301,-1938.574221353,-1780.5630625901 -gdb_17852,C1CC2(C1)C1COC21,4.86923,1.60933,1.50375,1.6257,71.79,-0.2273,0.0785,0.3058,903.0501,0.154708,-347.741927,-347.735008,-347.734064,-347.773097,26.969,-1723.901509926,-1735.5581171101,-1745.634656632,-1603.3331856841 -gdb_17853,C1CC2(O1)C1CCC21,4.90797,1.6052,1.52248,1.5136,71.45,-0.2203,0.0755,0.2958,902.0656,0.154725,-347.748563,-347.741569,-347.740625,-347.779901,27.061,-1728.06565965,-1739.6752036591,-1749.751743181,-1607.60275692 -gdb_17854,C1CC2(O1)C1COC21,5.19619,1.63054,1.53385,1.4221,64.31,-0.2155,0.0578,0.2734,858.9989,0.130705,-383.66041,-383.653681,-383.652736,-383.691569,25.465,-1536.4156259241,-1546.413726821,-1555.303646824,-1428.955337183 -gdb_17855,C1CC2C1C21COC1,4.86696,1.56368,1.47878,2.0734,71.25,-0.2401,0.0735,0.3137,911.508,0.155,-347.74465,-347.737703,-347.736759,-347.775893,26.74,-1725.610216933,-1737.2492538651,-1747.325793387,-1605.0877008481 -gdb_17856,C1CN2C1C21COC1,4.99353,1.62214,1.52636,2.2675,67.61,-0.237,0.0678,0.3048,875.5635,0.143299,-363.784492,-363.777709,-363.776765,-363.815511,25.946,-1602.007259167,-1612.8600273221,-1622.343570839,-1487.721555033 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-gdb_17861,CC1OC11C2CC1C2,4.40375,1.69157,1.51992,1.7358,72.45,-0.2518,0.101,0.3528,904.8825,0.153988,-347.734813,-347.727758,-347.726814,-347.765794,27.868,-1719.4374109,-1731.00867686,-1741.085216382,-1598.750487457 -gdb_17862,CC1OC11C2CC1O2,4.58314,1.67352,1.50329,3.321,65.12,-0.2422,0.0765,0.3187,878.4958,0.129198,-383.640529,-383.633565,-383.632621,-383.671527,26.857,-1523.9401194951,-1533.790755777,-1542.681303289,-1416.378801805 -gdb_17863,CN1CC11C2CC1O2,4.32108,1.79239,1.55708,1.6252,69.12,-0.2351,0.0807,0.3158,863.0489,0.141602,-363.745546,-363.738514,-363.73757,-363.776501,27.412,-1577.568293653,-1588.2648120671,-1597.748355584,-1463.242428943 -gdb_17864,OC1CC11C2CC1C2,4.18507,1.72749,1.51628,1.492,72.63,-0.2439,0.0697,0.3136,889.0198,0.154369,-347.722365,-347.715346,-347.714401,-347.753281,28.128,-1711.6261788681,-1723.2200351521,-1733.295947165,-1590.8984673401 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-gdb_17889,CC1C2CC1OCC2,3.62657,1.88592,1.67658,1.3999,73.79,-0.2316,0.0868,0.3184,884.4176,0.179614,-348.994647,-348.987562,-348.986618,-349.02542,28.673,-1882.142964492,-1895.4725106701,-1906.735042202,-1747.9545574051 -gdb_17890,CC1C2CC1OCO2,3.8379,1.93441,1.73722,1.6002,66.63,-0.2417,0.0893,0.331,834.1901,0.155575,-384.915691,-384.908868,-384.907923,-384.946277,27.213,-1696.264131039,-1707.980351578,-1718.056263591,-1575.0733178691 -gdb_17891,CC1C2CCCC1O2,2.75161,2.13226,2.07084,1.7161,72.76,-0.234,0.0786,0.3126,837.5491,0.180032,-349.001723,-348.994611,-348.993667,-349.032712,28.517,-1886.5832181761,-1899.8958216111,-1911.158353143,-1752.5303530331 -gdb_17892,CC1C2CN1CCO2,3.71865,1.95721,1.72723,0.2132,70.41,-0.2088,0.0809,0.2897,850.9924,0.167813,-365.022516,-365.015537,-365.014593,-365.053242,27.92,-1751.026841469,-1763.533723348,-1774.203258875,-1623.1863154261 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-gdb_18121,C1CN2CCN=C2O1,4.52719,2.10517,1.51049,4.1399,65.63,-0.2163,0.0568,0.2731,820.2103,0.134801,-379.939598,-379.933393,-379.932449,-379.969902,23.771,-1550.733498777,-1561.0597868811,-1569.950334393,-1442.376499675 -gdb_18122,C1OC2COCC2=C1,4.45957,1.97034,1.46887,1.8697,66.37,-0.2394,0.003,0.2424,835.4536,0.132638,-383.730092,-383.723647,-383.722703,-383.760811,24.519,-1580.1417080621,-1590.3180215151,-1599.208569027,-1472.405315361 -gdb_18123,C1CC2CCCC2C1,3.74044,1.81226,1.36497,0.1317,80.66,-0.2937,0.077,0.3707,980.2523,0.204933,-313.10836,-313.1013,-313.100356,-313.139786,28.818,-2089.832128258,-2104.955095158,-2117.4036187,-1942.9385464481 -gdb_18124,C1CC2CCOC2C1,3.565,2.02625,1.54514,1.4946,73.14,-0.2399,0.0779,0.3179,886.4057,0.181097,-349.031993,-349.025215,-349.024271,-349.063055,27.175,-1905.5779156061,-1919.1001070471,-1930.362638579,-1771.5708586201 -gdb_18125,C1CC2CCOC2O1,3.38935,2.25122,1.74738,2.7831,65.56,-0.2507,0.0687,0.3194,806.6921,0.15743,-384.961347,-384.954728,-384.953784,-384.993142,25.405,-1724.913681943,-1736.7579143181,-1746.83445384,-1604.481527154 -gdb_18126,C1CC2COCC2C1,3.92164,1.83827,1.39588,1.6124,73.2,-0.2461,0.0726,0.3187,928.3766,0.181306,-349.026991,-349.020172,-349.019228,-349.05836,27.047,-1902.439115588,-1915.9355791601,-1927.198110692,-1768.624703865 -gdb_18127,C1CC2COCC2O1,3.7153,2.06527,1.5892,1.6939,65.84,-0.2426,0.0737,0.3163,835.4823,0.157316,-384.949853,-384.94331,-384.942366,-384.980771,25.48,-1717.7010934971,-1729.593016556,-1739.669556078,-1596.718613315 -gdb_18128,C1CC2OCCC2O1,3.40425,2.26706,1.78174,0.4262,66.4,-0.2454,0.0793,0.3247,799.6832,0.156783,-384.955577,-384.948891,-384.947947,-384.986712,25.735,-1721.2929550131,-1733.095144285,-1743.171683807,-1600.446644284 -gdb_18129,C1CC2OCOC2C1,3.72005,2.10238,1.59088,1.645,65.79,-0.2496,0.0759,0.3254,835.7134,0.157178,-384.957923,-384.951392,-384.950448,-384.98885,25.567,-1722.7650911271,-1734.664544294,-1744.741083816,-1601.788258526 -gdb_18130,C1OC2COCC2O1,3.88565,2.14258,1.63633,0.0208,58.63,-0.248,0.0721,0.3201,785.7649,0.133343,-420.873923,-420.867631,-420.866687,-420.904677,23.88,-1533.7211022781,-1543.992797099,-1552.883344611,-1425.75064872 -gdb_18131,C1OCC2COCC12,4.11794,1.86322,1.42691,0.1434,65.86,-0.2463,0.0674,0.3137,877.5497,0.15757,-384.944126,-384.93751,-384.936566,-384.975606,25.319,-1714.107349454,-1725.9534643561,-1736.030003878,-1593.47752933 -gdb_18132,CC1C2C(CN12)C#N,5.4094,1.31625,1.2951,4.4136,69.12,-0.2494,0.0233,0.2727,978.6846,0.131357,-342.749851,-342.742533,-342.741589,-342.781384,27.345,-1568.341401317,-1577.969899413,-1586.860446925,-1461.0116344481 -gdb_18133,CC1C2CC(C#C)C12,3.2292,1.84968,1.47107,0.7979,77.2,-0.2504,0.049,0.2994,919.0006,0.153407,-310.605302,-310.597524,-310.59658,-310.63698,30.315,-1774.843945564,-1785.9621500261,-1796.038689548,-1654.850419566 -gdb_18134,CC1C2CC(C#C)N12,3.30864,1.95056,1.53678,1.6699,73.7,-0.229,0.0311,0.26,875.6619,0.14167,-326.641446,-326.633832,-326.632888,-326.672901,29.474,-1648.920459516,-1659.2523952011,-1668.735938718,-1535.1643729781 -gdb_18135,CC1C2CC(C#N)C12,3.23287,1.8878,1.49575,4.1684,71.81,-0.2765,0.0287,0.3052,888.8617,0.143229,-326.714419,-326.707008,-326.706063,-326.745942,28.173,-1694.7116737731,-1705.170993785,-1714.653909793,-1580.9982578471 -gdb_18136,CC1C2CC(C#N)N12,3.31253,1.99514,1.56447,3.9336,68.33,-0.2501,0.0096,0.2597,845.8068,0.131354,-342.748702,-342.741431,-342.740487,-342.780007,27.418,-1567.620393476,-1577.278384495,-1586.168932007,-1460.1475545551 -gdb_18137,CC1C2NC(C#N)C12,3.35852,1.88778,1.51259,4.8074,68.37,-0.2368,0.0149,0.2517,867.9665,0.131465,-342.745508,-342.738164,-342.73722,-342.777033,27.669,-1565.61612973,-1575.228312592,-1584.118860104,-1458.281342789 -gdb_18138,CC1C2OC(C#C)C12,3.39873,1.90587,1.52023,1.7048,70.03,-0.2379,0.0191,0.257,870.3645,0.129004,-346.519929,-346.512348,-346.511403,-346.551571,28.794,-1584.938386858,-1594.402477596,-1603.292397599,-1478.0372086361 -gdb_18139,CC1C2OC(C#N)C12,3.3983,1.94971,1.547,4.3023,64.75,-0.2618,-0.003,0.2588,840.4784,0.118691,-362.625468,-362.618246,-362.617301,-362.656923,26.75,-1502.5608878651,-1511.361074081,-1519.657998079,-1401.919739427 -gdb_18140,CN1C2CC(C#N)C12,3.43753,1.89485,1.5291,3.6264,68.91,-0.2498,0.0235,0.2733,857.6118,0.131199,-342.747309,-342.740017,-342.739072,-342.778758,27.325,-1566.746273439,-1576.3910867691,-1585.281006772,-1459.363795814 -gdb_18141,OC1C2CC(C#C)C12,3.4473,1.94705,1.56927,1.5838,69.73,-0.2517,0.0386,0.2904,845.2785,0.129858,-346.532542,-346.525039,-346.524095,-346.563956,28.966,-1592.853157875,-1602.366194315,-1611.256741827,-1485.808907601 -gdb_18142,OC1C2CC(C#N)C12,3.47269,1.97078,1.59504,4.0648,64.44,-0.2725,0.0249,0.2974,818.9419,0.119754,-362.641226,-362.634155,-362.63321,-362.672406,26.754,-1512.4491746871,-1521.3441147621,-1529.64103876,-1411.6354612741 -gdb_18143,OC1C2NC(C#N)C12,3.61233,1.90121,1.57163,5.6616,61.01,-0.247,0.0056,0.2526,813.6585,0.108208,-378.67019,-378.663367,-378.662423,-378.701221,25.924,-1382.020174019,-1390.181556073,-1397.886111575,-1287.490335732 -gdb_18144,OC1C2OC(C#C)C12,3.60256,1.95052,1.58476,1.7047,62.67,-0.2368,0.0082,0.245,813.0111,0.105671,-382.443665,-382.436526,-382.435582,-382.474876,27.23,-1400.7488076331,-1408.7125243521,-1416.417079854,-1306.692111132 -gdb_18145,OC1C2OC(C#N)C12,3.62096,1.98224,1.609,4.6535,57.49,-0.2601,-0.014,0.2461,785.974,0.095255,-398.54772,-398.540918,-398.539974,-398.578752,25.244,-1317.4400852841,-1324.726092283,-1331.83765178,-1229.648438639 -gdb_18146,CC1C2C(CN12)C=O,4.93314,1.27723,1.22784,2.4009,69.24,-0.2421,-0.0275,0.2146,1027.1538,0.141722,-363.821011,-363.813352,-363.812408,-363.85325,28.218,-1624.9232603381,-1635.2263306091,-1644.709874126,-1511.4031171841 -gdb_18147,CC1C2CC(C=O)C12,3.00672,2.0157,1.55102,2.5748,71.53,-0.2402,-0.0195,0.2207,884.297,0.153225,-347.782151,-347.774365,-347.77342,-347.814299,29.084,-1749.1424319421,-1760.2549888231,-1770.330900836,-1629.1878115021 -gdb_18148,CC1C2CC(C=O)N12,3.1032,2.11077,1.61398,3.1919,68.03,-0.2337,-0.0267,0.207,844.9537,0.141471,-363.81775,-363.810179,-363.809235,-363.849478,28.265,-1622.8769534891,-1633.2352445521,-1642.718788069,-1509.036153236 -gdb_18149,CC1C2CN(C=O)C12,3.64244,1.68888,1.46516,4.0944,69.82,-0.2332,0.0248,0.2581,909.5613,0.142446,-363.849088,-363.84152,-363.840576,-363.881199,27.981,-1642.541830531,-1652.902004121,-1662.385547638,-1528.941366225 -gdb_18150,CC1C2OC(C=O)C12,3.25645,1.98696,1.5961,3.667,64.91,-0.2475,-0.0283,0.2192,844.1381,0.129009,-383.696881,-383.689427,-383.688483,-383.728618,27.529,-1559.3015066631,-1568.844663535,-1577.735211047,-1452.203918124 -gdb_18151,CN1C2CC(C=O)C12,3.20606,2.02236,1.59038,2.8425,68.34,-0.2379,-0.0256,0.2123,851.4182,0.14114,-363.815329,-363.807627,-363.806683,-363.847608,28.231,-1621.3577542,-1631.6338415841,-1641.117385101,-1507.862711406 -gdb_18152,OC1C2CC(C=O)C12,3.66839,1.62024,1.3871,4.3555,65.01,-0.2312,-0.0163,0.2149,914.7092,0.13001,-383.708161,-383.700665,-383.69972,-383.740272,27.828,-1566.3798081831,-1575.8966096771,-1584.78652968,-1459.5169080101 -gdb_18153,OC1C2CN(C=O)C12,3.78852,1.75747,1.53818,4.3794,62.71,-0.234,0.0216,0.2556,846.5761,0.118972,-399.771867,-399.764692,-399.763748,-399.803455,26.557,-1457.751725193,-1466.5807768231,-1474.87832833,-1356.93801178 -gdb_18154,OC1C2OC(C=O)C12,3.35485,2.17313,1.71934,3.9006,57.48,-0.2417,-0.0427,0.1991,768.0597,0.105816,-419.622788,-419.615821,-419.614876,-419.654123,25.767,-1376.4742494771,-1384.545270235,-1392.249198228,-1282.2393404201 -gdb_18155,CN=C1OC2C(C)C12,4.29273,1.48551,1.39412,2.1527,71.79,-0.2464,0.0237,0.2701,973.6356,0.141311,-363.831217,-363.823239,-363.822295,-363.863662,29.075,-1631.327617192,-1641.430512092,-1650.914055609,-1517.936740892 -gdb_18156,CN=C1OC2C(O)C12,4.53486,1.49057,1.41869,1.9165,64.51,-0.246,0.0149,0.2609,923.9974,0.11784,-399.753047,-399.745501,-399.744556,-399.78508,27.621,-1445.942005813,-1454.538251604,-1462.835175602,-1345.407533905 -gdb_18157,CC1C2C(CO)CN12,3.63378,1.456,1.29137,2.7684,71.07,-0.2238,0.0688,0.2927,1019.4667,0.165715,-365.003599,-364.995354,-364.99441,-365.036333,30.777,-1739.1562537161,-1750.8687092011,-1761.538244728,-1612.5757657451 -gdb_18158,CC1C2CC(CO)C12,3.46939,1.46698,1.28331,1.2194,74.81,-0.2474,0.0772,0.3246,1040.0882,0.177226,-348.966325,-348.957958,-348.957014,-348.999028,31.69,-1864.370654594,-1876.8957342341,-1888.158265766,-1731.3933398771 -gdb_18159,CC1C2CC(CO)N12,3.08984,1.73674,1.46203,2.683,70.83,-0.2325,0.0686,0.3011,946.8955,0.166014,-365.005394,-364.997349,-364.996405,-365.037769,30.596,-1740.2826323711,-1752.1205896561,-1762.790125183,-1613.4768686691 -gdb_18160,CC1C2OC(CO)C12,3.58837,1.5735,1.3869,2.4744,67.38,-0.2421,0.0658,0.3079,961.4569,0.153647,-384.888069,-384.880195,-384.879251,-384.920299,29.779,-1678.931077441,-1689.987786021,-1700.064325543,-1558.771889067 -gdb_18161,CCC1CC2C(C)C12,3.39037,1.45516,1.27605,0.1865,81.82,-0.2454,0.0833,0.3286,1095.1606,0.200687,-313.04578,-313.03722,-313.036276,-313.078536,32.957,-2050.562615038,-2064.7443184381,-2077.19284198,-1904.503620198 -gdb_18162,CCC1CC2C(O)C12,3.53298,1.51447,1.334,1.4518,74.58,-0.2443,0.076,0.3204,1026.3425,0.177149,-348.97342,-348.965164,-348.96422,-349.00584,31.635,-1868.822830949,-1881.4175640881,-1892.68009562,-1735.667931185 -gdb_18163,CCC1OC2C(C)C12,3.29993,1.56924,1.37265,1.5292,74.57,-0.2309,0.0769,0.3078,1022.1971,0.176616,-348.966472,-348.958178,-348.957234,-348.999122,31.391,-1864.462898417,-1877.033786214,-1888.296317746,-1731.452325723 -gdb_18164,CCC1OC2C(O)C12,3.69075,1.59861,1.42557,1.602,67.11,-0.2333,0.0662,0.2995,954.8407,0.153292,-384.89292,-384.885108,-384.884164,-384.924965,29.797,-1681.9751236001,-1693.070737738,-1703.14727726,-1561.699846061 -gdb_18165,CN1C2CC(CO)C12,3.69558,1.47299,1.30432,1.3336,71.69,-0.2293,0.0733,0.3026,1007.6918,0.165185,-364.999423,-364.991155,-364.990211,-365.03215,30.827,-1736.535776132,-1748.23379891,-1758.903334437,-1609.950895598 -gdb_18166,COC1CC2C(C)C12,3.44007,1.62798,1.39299,1.0792,75.35,-0.2428,0.0816,0.3244,997.2018,0.176752,-348.966039,-348.957693,-348.956749,-348.998675,31.264,-1864.1911870201,-1876.729444349,-1887.991975881,-1731.1718292 -gdb_18167,COC1CC2C(O)C12,3.57028,1.74267,1.48764,2.5443,67.52,-0.2382,0.072,0.3102,915.5523,0.153842,-384.894663,-384.88693,-384.885985,-384.926528,29.478,-1683.068871787,-1694.2140591361,-1704.289971149,-1562.680642628 -gdb_18168,COC1CC2C1N2C,4.80237,1.29748,1.27493,1.8173,72.27,-0.2302,0.0844,0.3147,1053.8352,0.164614,-364.996232,-364.988022,-364.987077,-365.028766,30.414,-1734.5333949131,-1746.267813213,-1756.936721231,-1607.827405142 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-gdb_18233,O=CC1OCC2OC12,4.44415,1.70124,1.40014,3.5036,57.63,-0.254,-0.0325,0.2214,856.3091,0.106411,-419.657894,-419.651032,-419.650088,-419.689686,24.567,-1398.5035804311,-1406.640489634,-1414.345045136,-1304.555442987 -gdb_18234,O=CN1CCC2CC12,4.47218,1.61724,1.32564,4.1123,69.83,-0.2262,0.0324,0.2586,930.7036,0.144294,-363.883918,-363.876874,-363.87593,-363.91563,26.577,-1664.397969001,-1675.086957307,-1684.570500824,-1550.547128604 -gdb_18235,CN=C1OCC2CC12,4.68178,1.62782,1.34059,2.7293,71.74,-0.2387,0.0301,0.2688,946.2159,0.143483,-363.867293,-363.859948,-363.859003,-363.899099,27.308,-1653.965631876,-1664.465739973,-1673.948655981,-1540.173777325 -gdb_18236,CN=C1OCC2CN12,4.69898,1.71223,1.39042,3.499,67.99,-0.244,0.032,0.276,906.1675,0.131548,-379.903874,-379.896616,-379.895672,-379.935726,26.415,-1528.316367261,-1537.981888388,-1546.8724359,-1420.930752091 -gdb_18237,CN=C1OCC2NC12,4.8119,1.63589,1.34147,3.2542,68.41,-0.237,0.0205,0.2575,927.3358,0.132002,-379.904123,-379.896913,-379.895969,-379.935859,26.516,-1528.4726170021,-1538.168258561,-1547.058806073,-1421.014210788 -gdb_18238,CN=C1OCC2OC12,4.90065,1.64439,1.34979,2.8281,64.59,-0.2502,0.0064,0.2566,907.4719,0.119141,-399.786037,-399.778922,-399.777978,-399.817729,25.767,-1466.6435277231,-1475.510229893,-1483.8077814,-1365.895075246 -gdb_18239,CCC1=CCC2CC12,3.9555,1.50644,1.27202,0.2259,80.85,-0.2168,0.0296,0.2464,1047.7536,0.17843,-311.877202,-311.869478,-311.868534,-311.90931,30.029,-1945.12102275,-1958.0502181861,-1969.312749718,-1812.0263638501 -gdb_18240,CCC1=CCC2NC12,4.06845,1.50879,1.27272,1.4703,77.43,-0.2238,0.0227,0.2464,1029.2206,0.167005,-327.915679,-327.908082,-327.907138,-327.947709,29.232,-1820.6615151991,-1832.781224025,-1843.450759552,-1693.895284564 -gdb_18241,CCC1=CCC2OC12,4.16556,1.50797,1.27964,1.8274,73.3,-0.2344,0.0092,0.2435,1010.5399,0.154189,-347.799384,-347.791873,-347.790929,-347.831383,28.515,-1759.956294539,-1771.2414163951,-1781.317955917,-1639.9081752581 -gdb_18242,COC1=NCC2CN12,4.67769,1.73613,1.39671,1.1201,65.51,-0.2365,0.0336,0.2701,897.5771,0.13237,-379.905188,-379.89818,-379.897236,-379.936413,26.054,-1529.140914087,-1538.9633124641,-1547.853859976,-1421.3618507741 -gdb_18243,OCC1=CCC2CC12,4.43146,1.48658,1.21928,1.474,73.51,-0.2158,0.0329,0.2487,1010.1224,0.154693,-347.796684,-347.789138,-347.788194,-347.828544,28.853,-1758.2620202391,-1769.52517928,-1779.6017188019,-1638.126677207 -gdb_18244,OCC1=CCC2NC12,4.50364,1.48107,1.22475,1.8554,69.59,-0.2296,0.019,0.2486,990.6616,0.143671,-363.836595,-363.829339,-363.828394,-363.868148,27.836,-1634.702360594,-1645.258316992,-1654.741233,-1520.7517462661 -gdb_18245,OCC1=CCC2OC12,4.68652,1.48873,1.22307,1.8546,66.01,-0.2328,0.0122,0.245,972.9696,0.130444,-383.718769,-383.711439,-383.710495,-383.750512,27.332,-1573.0364236551,-1582.6573916431,-1591.547939155,-1465.94260017 -gdb_18246,OCC1=CCN2CC12,4.71476,1.48256,1.23107,2.3452,69.99,-0.2136,0.0218,0.2354,984.9166,0.142966,-363.832034,-363.824636,-363.823692,-363.86381,27.879,-1631.8402920451,-1642.3071421651,-1651.790685682,-1518.029612224 -gdb_18247,OCC1=NCC2CN12,4.60374,1.62883,1.32321,3.3155,65.26,-0.2516,-0.0002,0.2514,919.898,0.132003,-379.901673,-379.894587,-379.893642,-379.933032,26.588,-1526.935219952,-1536.708672627,-1545.59859263,-1419.2402428451 -gdb_18248,CCC1C=CC2CC12,4.19014,1.53406,1.27633,0.2514,79.64,-0.2242,0.0219,0.2461,1026.6961,0.178484,-311.870444,-311.862833,-311.861888,-311.902261,29.896,-1940.8803169281,-1953.8804208811,-1965.142324904,-1807.6030529091 -gdb_18249,CCC1C=CC2NC12,4.2111,1.57611,1.30443,1.4465,76.14,-0.2295,0.0143,0.2438,995.3698,0.16712,-327.909466,-327.901987,-327.901042,-327.941233,29.052,-1816.7628017821,-1828.9565566701,-1839.625464688,-1689.8315362801 -gdb_18250,CCC1C=CC2OC12,4.28034,1.59103,1.31827,1.7293,71.96,-0.244,0.0002,0.2442,972.8516,0.154359,-347.79329,-347.785902,-347.784958,-347.825032,28.299,-1756.1322546931,-1767.4945601561,-1777.571099678,-1635.9228655991 -gdb_18251,COC1C=CC2CC12,4.29283,1.66761,1.37141,0.892,73.21,-0.2304,0.0113,0.2418,944.6502,0.154503,-347.783888,-347.776467,-347.775523,-347.815698,28.248,-1750.232415075,-1761.574012741,-1771.650552263,-1630.065696593 -gdb_18252,COC1C=CC2NC12,4.42446,1.66506,1.36621,1.9993,69.69,-0.2293,0.0048,0.2342,930.3627,0.142982,-363.818672,-363.811363,-363.810419,-363.850448,27.462,-1623.455516787,-1633.978215208,-1643.461758725,-1509.644836966 -gdb_18253,COC1C=CC2OC12,4.52059,1.67189,1.37378,2.7628,65.49,-0.2486,-0.0093,0.2393,911.4802,0.130198,-383.701367,-383.694134,-383.69319,-383.733151,26.728,-1562.1165120371,-1571.798348398,-1580.68889591,-1455.0484164211 -gdb_18254,OCC1C=CC2CC12,4.28031,1.56786,1.30059,1.4043,72.35,-0.2246,0.0235,0.2481,963.6647,0.155136,-347.792019,-347.784653,-347.783709,-347.823559,28.578,-1755.334690754,-1766.7108014151,-1776.787340937,-1634.998544842 -gdb_18255,OCC1C=CC2CN12,4.10651,1.75954,1.39749,2.4454,68.51,-0.2276,0.0036,0.2312,894.9391,0.143706,-363.830569,-363.823552,-363.822607,-363.861731,27.393,-1630.9209913601,-1641.6269224091,-1651.109838417,-1516.725021013 -gdb_18256,OCC1C=CC2NC12,4.25202,1.60409,1.3256,2.0189,68.6,-0.2357,0.0064,0.242,934.7658,0.143923,-363.831,-363.823798,-363.822853,-363.862479,27.739,-1631.1914477391,-1641.781289623,-1651.264205631,-1517.1943977451 -gdb_18257,OCC1C=CC2OC12,4.37552,1.6276,1.34404,0.7804,64.68,-0.2445,0.0014,0.2459,910.5062,0.130953,-383.714844,-383.707685,-383.706741,-383.746325,27.016,-1570.5734508301,-1580.3017228571,-1589.192270369,-1463.315219987 -gdb_18258,CCC1CCC2CC12,3.96536,1.45769,1.21667,0.1844,81.03,-0.2591,0.0856,0.3448,1089.9951,0.202471,-313.0812,-313.073268,-313.072324,-313.113287,31.358,-2072.7889838181,-2087.36476287,-2099.813286412,-1926.3101854571 -gdb_18259,CCC1CCC2OC12,4.1523,1.48699,1.24289,1.7613,73.93,-0.2541,0.0886,0.3427,1041.8066,0.178332,-349.009103,-349.001373,-349.000429,-349.041131,29.765,-1891.214234596,-1904.1390374691,-1915.401569001,-1757.8133513041 -gdb_18260,CCC1COC2CC12,4.13146,1.4935,1.24952,1.516,73.54,-0.2264,0.0832,0.3096,1036.2431,0.178336,-348.995921,-348.988208,-348.987264,-349.027882,29.89,-1882.942410958,-1895.877881484,-1907.140413016,-1749.499484563 -gdb_18261,CCC1OCC2CC12,4.1894,1.54779,1.29522,1.4136,74.61,-0.2469,0.0882,0.3352,1017.3814,0.178425,-349.005802,-348.998117,-348.997172,-349.037691,29.745,-1889.1428273871,-1902.095868165,-1913.357772188,-1755.654720344 -gdb_18262,CCC1OCC2NC12,4.22201,1.58051,1.31325,2.7073,71.51,-0.2369,0.0746,0.3115,991.1138,0.166863,-365.044612,-365.037003,-365.036059,-365.076546,28.988,-1764.892280333,-1777.003831542,-1787.673367069,-1637.809785162 -gdb_18263,CCC1OCC2OC12,4.29988,1.59171,1.32385,2.0158,67.67,-0.2533,0.0892,0.3425,970.1921,0.154055,-384.928158,-384.920635,-384.919691,-384.960088,28.204,-1704.0872857421,-1715.364249981,-1725.440789503,-1583.739844668 -gdb_18264,COC1CCC2CC12,4.09234,1.56098,1.29033,1.1251,74.59,-0.2423,0.0834,0.3257,1012.5586,0.178593,-348.996268,-348.988559,-348.987614,-349.028266,29.691,-1883.160156581,-1896.098137143,-1907.360041166,-1749.740448019 -gdb_18265,COC1CCC2NC12,4.24558,1.56509,1.29824,1.8345,71.33,-0.2302,0.0772,0.3074,991.5285,0.167159,-365.037174,-365.029597,-365.028653,-365.069085,28.895,-1760.224868391,-1772.356499888,-1783.026035415,-1633.127940513 -gdb_18266,COC1CCC2OC12,4.34544,1.5711,1.30604,2.696,67.43,-0.2479,0.0811,0.3291,972.0853,0.154314,-384.92135,-384.913846,-384.912902,-384.953269,28.139,-1699.8152044701,-1711.10409138,-1721.180630902,-1579.4608607971 -gdb_18267,COC1CCN2CC12,4.29635,1.56333,1.30766,1.873,70.92,-0.2299,0.0811,0.311,985.8062,0.166924,-365.030945,-365.023368,-365.022424,-365.062873,28.763,-1756.31611483,-1768.447746327,-1779.117281854,-1629.229854605 -gdb_18268,COC1COC2CC12,4.25001,1.60644,1.32946,1.2093,67.18,-0.2316,0.0791,0.3107,958.3332,0.154244,-384.90956,-384.90201,-384.901065,-384.941567,28.295,-1692.41687336,-1703.6768948561,-1713.752806869,-1572.117750479 -gdb_18269,COC1OCC2CC12,4.28977,1.67423,1.38113,1.2693,68.01,-0.2554,0.0896,0.345,939.1637,0.154653,-384.925792,-384.918292,-384.917348,-384.957739,28.008,-1702.602599448,-1713.893996394,-1723.970535916,-1582.265826027 -gdb_18270,COC1OCC2NC12,4.37193,1.68835,1.38636,2.5829,64.86,-0.241,0.0736,0.3145,920.5365,0.143036,-400.961652,-400.954233,-400.953289,-400.993649,27.251,-1576.5009008441,-1586.953945766,-1596.437489283,-1462.57287684 -gdb_18271,COC1OCC2OC12,4.45912,1.70048,1.39812,2.5282,60.99,-0.2576,0.0765,0.3342,900.1294,0.130221,-420.844601,-420.837258,-420.836314,-420.876621,26.474,-1515.3212833801,-1524.933466242,-1533.8240137541,-1408.145256216 -gdb_18272,OCC1CCC2CC12,4.04308,1.48433,1.23473,1.1769,73.92,-0.26,0.0799,0.3399,1028.1119,0.17907,-349.002431,-348.994726,-348.993781,-349.034342,30.068,-1887.027494548,-1899.967985146,-1911.229889169,-1753.553192703 -gdb_18273,OCC1CCC2CN12,3.57869,1.78876,1.51033,0.9142,69.94,-0.2315,0.0767,0.3083,905.9213,0.167874,-365.041461,-365.034078,-365.033134,-365.072932,28.924,-1762.9149994741,-1775.168367717,-1785.837903244,-1635.541967636 -gdb_18274,OCC1CCC2NC12,4.14334,1.50639,1.25227,1.6879,70.67,-0.2325,0.0786,0.3111,1001.1522,0.167726,-365.045329,-365.037727,-365.036782,-365.077231,29.26,-1765.342204286,-1777.458148058,-1788.127056076,-1638.2396288271 -gdb_18275,OCC1CCC2OC12,4.23439,1.51445,1.26105,0.9851,66.85,-0.2565,0.0777,0.3342,980.6982,0.154866,-384.930113,-384.922587,-384.921643,-384.962026,28.5,-1705.3140658371,-1716.589147549,-1726.665687071,-1584.95595711 -gdb_18276,OCC1CCN2CC12,4.25736,1.48144,1.24738,2.1606,70.35,-0.2272,0.0756,0.3028,1002.5825,0.167469,-365.038412,-365.030849,-365.029905,-365.07025,29.103,-1761.001724533,-1773.142141156,-1783.811676683,-1633.8589884981 -gdb_18277,OCC1COC2CC12,4.20625,1.52921,1.27432,2.5505,66.52,-0.2268,0.0728,0.2997,972.1925,0.15494,-384.917231,-384.90975,-384.908805,-384.949009,28.588,-1697.2304948991,-1708.533814516,-1718.609726529,-1576.787672457 -gdb_18278,OCC1OCC2CC12,4.24874,1.58236,1.3188,2.6911,67.04,-0.2477,0.0814,0.3291,953.9953,0.155508,-384.928106,-384.920839,-384.919895,-384.959604,28.125,-1704.0546552741,-1715.492261817,-1725.568801339,-1583.4361303121 -gdb_18279,OCC1OCC2NC12,4.27128,1.62082,1.3412,3.7963,63.91,-0.2365,0.0682,0.3047,926.6389,0.143928,-400.966977,-400.959777,-400.958833,-400.998551,27.376,-1579.842386269,-1590.432855662,-1599.916399179,-1465.648925958 -gdb_18280,OCC1OCC2OC12,4.3504,1.63264,1.35218,2.8936,60.13,-0.2524,0.0844,0.3368,906.0261,0.131066,-420.850028,-420.842906,-420.841962,-420.881609,26.609,-1518.7267747231,-1528.4776370741,-1537.3681845861,-1411.2752711081 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-gdb_18405,C1C2COCOCC12,3.30812,2.16747,1.47629,1.9459,66.9,-0.2536,0.0833,0.3369,865.8114,0.15679,-384.921392,-384.914773,-384.913829,-384.95192,26.596,-1699.8415598481,-1711.685792223,-1721.7623317451,-1578.614351156 -gdb_18406,C1C2OCCCOC12,3.19567,2.29556,1.51085,1.7926,68.1,-0.237,0.083,0.3201,858.5077,0.155607,-384.914361,-384.907587,-384.906643,-384.94497,27.167,-1695.429544069,-1707.176512549,-1717.253052071,-1574.253163606 -gdb_18407,C1CC2OC2CCO1,3.21273,2.10705,1.42868,1.7208,67,-0.2431,0.0834,0.3265,882.9739,0.155714,-384.922021,-384.915116,-384.914172,-384.952945,27.176,-1700.236263009,-1711.90102781,-1721.977567332,-1579.257547881 -gdb_18408,C1CCC2OC2CC1,3.03408,2.05495,1.38079,2.0322,73.54,-0.2542,0.0797,0.3339,939.0652,0.179957,-349.005688,-348.998592,-348.997648,-349.036644,28.636,-1889.0712913611,-1902.39393494,-1913.656466472,-1754.9977184211 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-gdb_18413,N=C1OC2C(C#C)C12,3.61269,1.89972,1.57378,2.4274,65.39,-0.2545,0.0025,0.257,816.6726,0.094609,-361.389799,-361.383031,-361.382086,-361.420793,25.761,-1355.019089258,-1362.327059072,-1369.43799106,-1267.459620943 -gdb_18414,N=C1OC2C(C#N)C12,3.65923,1.91519,1.59402,4.8097,60.24,-0.2843,-0.017,0.2673,791.0535,0.084291,-377.494559,-377.488154,-377.48721,-377.525366,23.682,-1272.152760754,-1278.799336082,-1285.317899574,-1190.853322223 -gdb_18415,O=C1CC2C(C#C)C12,3.43438,1.84429,1.55664,3.0683,67.82,-0.2445,-0.0168,0.2277,840.3325,0.106032,-345.357005,-345.350027,-345.349083,-345.388221,26.692,-1483.0447304561,-1491.1101036331,-1498.814659135,-1389.247195172 -gdb_18416,O=C1CC2C(C#C)N12,3.35858,2.04541,1.66324,3.6861,63.84,-0.2514,-0.0212,0.2302,788.8178,0.094317,-361.402185,-361.395336,-361.394392,-361.433233,25.83,-1362.791415732,-1370.0485573171,-1377.160116814,-1275.265832903 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-gdb_18569,O=C1OC2COCC12,3.9921,2.06238,1.69139,4.276,56.63,-0.2702,0.0036,0.2738,764.0526,0.109219,-419.704917,-419.698858,-419.697914,-419.735273,22.896,-1428.0109361381,-1436.651735068,-1444.35629057,-1333.16169577 -gdb_18570,CC1CC2=CCCC12,3.53431,1.87889,1.53793,0.4709,81.13,-0.2201,0.026,0.2462,920.3633,0.178828,-311.859821,-311.852498,-311.851554,-311.891056,29.273,-1934.214288821,-1947.3951153661,-1958.657646898,-1800.571814564 -gdb_18571,CC1CC2=CCOC12,3.52211,2.04453,1.68903,1.3703,73.78,-0.2255,0.0097,0.2352,843.9188,0.154693,-347.777688,-347.770537,-347.769593,-347.808814,27.74,-1746.3418592751,-1757.8528843711,-1767.929423893,-1625.745924637 -gdb_18572,CC1OC2=NCCC12,3.98471,1.91174,1.55833,3.7724,68.45,-0.2445,0.0218,0.2663,858.3724,0.14384,-363.847804,-363.840935,-363.839991,-363.878695,26.688,-1641.736108975,-1652.534911356,-1662.018454873,-1527.370083689 -gdb_18573,OC1CC2=CCCC12,3.59973,1.93938,1.59995,1.1086,73.99,-0.2309,0.0164,0.2473,862.269,0.155417,-347.784506,-347.77754,-347.776596,-347.815451,27.863,-1750.6202156371,-1762.2473298981,-1772.32386942,-1629.91070187 -gdb_18574,OC1CC2=CCOC12,3.61742,2.09638,1.7496,2.5198,67.43,-0.2236,0.0095,0.2331,794.4669,0.130922,-383.696132,-383.689208,-383.688263,-383.727125,26.54,-1558.831502422,-1568.707239064,-1577.597159067,-1451.2670471871 -gdb_18575,CC1CC2C=CCC12,3.13005,2.11363,1.6955,0.1946,78.7,-0.2311,0.0286,0.2597,874.1858,0.179268,-311.8752,-311.868015,-311.867071,-311.90655,28.759,-1943.864749732,-1957.1321725191,-1968.394704051,-1810.29443901 -gdb_18576,CC1CC2N=COC12,3.54861,2.16909,1.71616,1.7051,66.91,-0.2422,0.02,0.2622,808.8807,0.144268,-363.870106,-363.863319,-363.862375,-363.90132,26.046,-1655.730814693,-1666.581072812,-1676.064616329,-1541.567474814 -gdb_18577,CC1OC2C=CCC12,3.31981,2.14509,1.74695,1.8328,71.34,-0.237,0.0128,0.2498,828.4805,0.155477,-347.802399,-347.795498,-347.794554,-347.833399,27.154,-1761.848234174,-1773.51613652,-1783.592676042,-1641.173233402 -gdb_18578,OC1CC2C=CCC12,3.13743,2.24541,1.82012,1.4971,71.71,-0.2403,0.0178,0.2581,806.7944,0.156073,-347.802474,-347.795732,-347.794788,-347.833196,27.277,-1761.8952973491,-1773.6629736261,-1783.739513148,-1641.045849075 -gdb_18579,OC1CC2N=COC12,3.74863,2.19222,1.72605,0.9417,59.7,-0.2557,0.0082,0.2639,761.6695,0.120782,-399.794577,-399.788157,-399.787213,-399.825351,24.727,-1472.002454583,-1481.3052755081,-1489.602827015,-1370.677948844 -gdb_18580,CC1CC2CC=CC12,3.62529,1.90885,1.5391,0.1574,79.44,-0.2328,0.0267,0.2595,911.1883,0.179259,-311.877633,-311.870483,-311.869539,-311.908744,28.771,-1945.391479129,-1958.680864731,-1969.943396263,-1811.6711937561 -gdb_18581,CC1CC2OC=NC12,3.7319,2.07779,1.66173,1.5418,67.13,-0.2429,0.0186,0.2616,821.0848,0.144264,-363.870432,-363.863697,-363.862753,-363.901392,26.058,-1655.935382627,-1666.8182712141,-1676.301814731,-1541.612655462 -gdb_18582,CC1OC2CC=CC12,3.5698,2.06803,1.6753,1.4905,72.41,-0.2413,0.0184,0.2596,842.3902,0.155195,-347.805771,-347.798826,-347.797882,-347.83676,27.244,-1763.964194522,-1775.604486472,-1785.681025994,-1643.282291151 -gdb_18583,OC1CC2CC=CC12,3.67885,1.9586,1.5744,1.6836,71.83,-0.2369,0.0141,0.251,856.4664,0.155996,-347.804295,-347.797504,-347.79656,-347.835134,27.358,-1763.0379912381,-1774.774919574,-1784.851459096,-1642.261961517 -gdb_18584,OC1CC2OC=NC12,3.83957,2.15035,1.70626,1.9502,59.84,-0.252,0.0017,0.2538,764.7843,0.120886,-399.79688,-399.790544,-399.7896,-399.827436,24.614,-1473.44760781,-1482.8031394911,-1491.100690998,-1371.986305109 -gdb_18585,OC1CN2CC=CC12,3.78348,2.03706,1.62494,1.7917,68.43,-0.2187,0.0068,0.2255,822.1344,0.144275,-363.838558,-363.831899,-363.830955,-363.869353,26.374,-1635.934160761,-1646.864740032,-1656.348283549,-1521.507894611 -gdb_18586,CC1CC2CCC=C12,4.00048,1.70212,1.33808,0.3954,81.74,-0.2202,0.0267,0.2469,986.905,0.178736,-311.861931,-311.854506,-311.853562,-311.893339,29.367,-1935.5383328111,-1948.6551534381,-1959.91768497,-1802.0044176111 -gdb_18587,CC1CC2OCC=C12,4.25635,1.74983,1.3879,1.6209,74.54,-0.2253,0.011,0.2364,928.1737,0.154632,-347.778434,-347.77125,-347.770306,-347.809671,27.814,-1746.809980989,-1758.3002982881,-1768.37683781,-1626.28369985 -gdb_18588,CC1OC2CCC=C12,4.09447,1.79126,1.43257,1.439,74.06,-0.235,0.0088,0.2438,918.2544,0.154715,-347.779824,-347.772653,-347.771709,-347.811028,27.867,-1747.6822184991,-1759.180693415,-1769.257232937,-1627.135229563 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-gdb_18681,O=C1CNCC2OC12,3.16572,2.3113,1.56984,2.7594,60.98,-0.2259,-0.0326,0.1933,801.9489,0.120778,-399.78867,-399.782066,-399.781122,-399.819532,25.167,-1468.2957589201,-1477.483118189,-1485.780669696,-1367.026473973 -gdb_18682,O=C1COCC2CC12,3.05757,2.33581,1.5102,3.3447,64.48,-0.231,-0.0179,0.2131,831.2502,0.132049,-383.742942,-383.736231,-383.735287,-383.773957,25.809,-1588.2051987121,-1598.214594771,-1607.105142283,-1480.654548675 -gdb_18683,O=C1COCC2CN12,3.20424,2.4848,1.60495,3.6458,61.57,-0.2402,-0.0105,0.2297,783.8221,0.120558,-399.790041,-399.783525,-399.782581,-399.820856,24.703,-1469.156073759,-1478.39865382,-1486.696205327,-1367.857295889 -gdb_18684,O=C1COCC2NC12,3.1676,2.3401,1.548,3.5046,61.15,-0.2342,-0.0247,0.2095,804.7185,0.120681,-399.78299,-399.776414,-399.775469,-399.813848,25.031,-1464.7315078,-1473.936437321,-1482.233361319,-1363.459712817 -gdb_18685,O=C1COCC2OC12,3.23463,2.35148,1.57021,2.6284,57.52,-0.246,-0.0397,0.2062,784.0633,0.107801,-419.66409,-419.65759,-419.656646,-419.694924,24.291,-1402.3916261951,-1410.755693656,-1418.460249158,-1307.842335129 -gdb_18686,O=C1NCCC2CC12,3.07701,2.31078,1.47079,3.8305,68.11,-0.2342,0.0243,0.2585,857.1063,0.145651,-363.896429,-363.889637,-363.888693,-363.927451,26.541,-1672.2487341,-1683.095854674,-1692.579398191,-1557.964912493 -gdb_18687,O=C1NCCC2CN12,3.01712,2.58937,1.55362,4.6413,64.88,-0.2409,0.0449,0.2858,809.8862,0.133809,-379.941996,-379.935365,-379.934421,-379.972704,25.74,-1552.238265359,-1562.297234629,-1571.187782141,-1444.1347798931 -gdb_18688,O=C1NCCC2NC12,3.14437,2.33287,1.47919,4.1441,64.76,-0.2326,0.016,0.2487,836.9218,0.134159,-379.935387,-379.928705,-379.927761,-379.966312,25.815,-1548.091058378,-1558.118024689,-1567.008572201,-1440.1237423651 -gdb_18689,O=C1NCCC2OC12,3.21857,2.33731,1.49533,4.5892,61,-0.2446,0.0014,0.246,817.1984,0.121326,-399.816918,-399.81031,-399.809366,-399.847834,25.071,-1486.021633152,-1495.2064823851,-1503.504033892,-1384.786233691 -gdb_18690,O=C1NCCN2CC12,3.17321,2.37484,1.50331,3.35,64.93,-0.2322,0.017,0.2492,826.3023,0.133505,-379.928775,-379.922064,-379.92112,-379.959818,25.795,-1543.94196887,-1553.95073742,-1562.841284932,-1436.048698919 -gdb_18691,O=C1OCCC2CC12,3.14409,2.36135,1.51101,4.5516,64.27,-0.2561,0.0073,0.2634,828.9647,0.132801,-383.769708,-383.763078,-383.762133,-383.800711,25.504,-1605.001104606,-1615.061328894,-1623.951248897,-1497.442924461 -gdb_18692,O=C1OCCC2CN12,3.05653,2.66273,1.58954,5.2353,61.15,-0.2613,0.0276,0.2889,784.3229,0.121192,-399.814793,-399.808439,-399.807495,-399.845294,24.405,-1484.6881765271,-1494.032413046,-1502.329964553,-1383.192360831 -gdb_18693,O=C1OCCC2NC12,3.21809,2.38395,1.52176,5.036,60.9,-0.2518,-0.0022,0.2496,808.4039,0.121332,-399.807937,-399.801436,-399.800492,-399.838796,24.732,-1480.385974823,-1489.6379675191,-1497.935519026,-1379.114807349 -gdb_18694,O=C1OCCC2OC12,3.29218,2.39125,1.53854,4.852,57.25,-0.268,-0.0174,0.2505,788.8837,0.108516,-419.688731,-419.682311,-419.681367,-419.719559,23.978,-1417.8540754641,-1426.268343645,-1433.972899147,-1323.301019344 -gdb_18695,O=C1OCCN2CC12,3.22304,2.43727,1.54301,3.4522,61.07,-0.2465,-0.002,0.2445,798.8484,0.120813,-399.801826,-399.795348,-399.794404,-399.832688,24.607,-1476.5512673241,-1485.817692727,-1494.115244234,-1375.281982377 -gdb_18696,O=C1OCOC2CC12,3.36556,2.41675,1.56565,3.5854,57.21,-0.2671,-0.0037,0.2634,775.9912,0.108772,-419.691648,-419.685369,-419.684425,-419.722246,23.845,-1419.684519217,-1428.187266167,-1435.891821669,-1324.987136027 -gdb_18697,CC1=CCCC2CC12,2.95063,2.16263,1.38434,0.2369,80.84,-0.2201,0.0295,0.2496,953.9842,0.179042,-311.88056,-311.873035,-311.872091,-311.911988,29.828,-1947.228197972,-1960.2822676991,-1971.544799231,-1813.7068329521 -gdb_18698,CC1=CCCC2NC12,3.01976,2.17856,1.39473,1.4516,77.37,-0.2263,0.0227,0.2489,932.5219,0.167693,-327.921419,-327.914019,-327.913075,-327.952807,28.996,-1824.2634168591,-1836.5067449581,-1847.176280485,-1697.0943254461 -gdb_18699,CC1=CCCC2OC12,3.09412,2.17086,1.4023,1.8498,73.26,-0.2346,0.0109,0.2455,915.0707,0.154875,-347.804879,-347.797533,-347.796588,-347.836322,28.292,-1763.4044564941,-1774.7931173351,-1784.869029348,-1643.0074422091 -gdb_18700,CC1=CCOC2CC12,3.176,2.1829,1.42725,1.4147,73.95,-0.227,0.0196,0.2466,901.8835,0.154635,-347.796228,-347.788915,-347.787971,-347.827505,28.422,-1757.975876135,-1769.385244773,-1779.461784295,-1637.474695356 -gdb_18701,CC1C=CCC2CC12,3.15437,2.11888,1.47528,0.304,79.72,-0.2345,0.0291,0.2636,921.3197,0.179223,-311.878203,-311.870842,-311.869898,-311.909455,29.542,-1945.749159259,-1958.906140462,-1970.168671994,-1812.117352655 -gdb_18702,CC1C=CCC2OC12,3.23856,2.21467,1.51753,1.7026,72.72,-0.2426,0.0251,0.2677,873.7587,0.155122,-347.80647,-347.799336,-347.798392,-347.837635,27.907,-1764.402823313,-1775.924516062,-1786.001055584,-1643.831361526 -gdb_18703,CC1N=COC2CC12,3.30818,2.28935,1.56833,1.9667,68.07,-0.244,0.0264,0.2704,835.2929,0.143934,-363.861954,-363.855039,-363.854094,-363.89296,26.939,-1650.615361325,-1661.385298292,-1670.8682143,-1536.321499574 -gdb_18704,OC1C=CCC2CC12,3.21374,2.15064,1.49897,1.8161,72.09,-0.2464,0.0175,0.2639,870.7256,0.1559,-347.804044,-347.796981,-347.796037,-347.834997,28.269,-1762.880486479,-1774.4467323671,-1784.523271889,-1642.175992784 -gdb_18705,OC1C=CCC2NC12,3.2229,2.2607,1.5389,2.5081,68.71,-0.2438,0.0222,0.266,839.5783,0.145018,-363.848263,-363.841494,-363.84055,-363.879025,27.024,-1642.024135606,-1652.885688887,-1662.369232404,-1527.577161659 -gdb_18706,OC1C=CCC2OC12,3.29968,2.27006,1.55269,2.3203,65.07,-0.2535,0.0127,0.2662,820.8879,0.131971,-383.731452,-383.724703,-383.723759,-383.762274,26.426,-1580.995120302,-1590.980671019,-1599.871218531,-1473.323361028 -gdb_18707,OC1C=CCN2CC12,3.33189,2.1898,1.53853,1.5706,68.85,-0.2272,0.0081,0.2353,839.3725,0.144019,-363.835756,-363.828829,-363.827885,-363.866614,27.403,-1634.1758805431,-1644.9382874021,-1654.421830919,-1519.7891474601 -gdb_18708,CC1CC=CC2CC12,3.13514,2.121,1.4694,0.3388,79.41,-0.2209,0.0256,0.2466,920.6628,0.179318,-311.878701,-311.871384,-311.87044,-311.90977,29.594,-1946.061658741,-1959.24625034,-1970.508781872,-1812.31501799 -gdb_18709,CC1CC=CC2NC12,3.2379,2.14919,1.49214,1.3546,75.98,-0.2242,0.0178,0.242,895.1159,0.167939,-327.920378,-327.913191,-327.912247,-327.951389,28.761,-1823.6101799901,-1835.9871675061,-1846.656703033,-1696.2045176841 -gdb_18710,CC1CC=CC2OC12,3.31701,2.15945,1.50676,1.7533,72.06,-0.2382,0.0029,0.241,875.3024,0.155117,-347.804615,-347.797494,-347.79655,-347.83565,28.022,-1763.2387941181,-1774.768644484,-1784.845184006,-1642.585756161 -gdb_18711,CC1OC=NC2CC12,3.37821,2.28418,1.57939,2.2604,68.35,-0.2321,0.0212,0.2534,831.412,0.143857,-363.866486,-363.859519,-363.858575,-363.89755,26.992,-1653.459232113,-1664.196538612,-1673.680082129,-1539.201765884 -gdb_18712,OC1CC=CC2CC12,3.18728,2.16947,1.49072,1.0769,72.37,-0.2262,0.0203,0.2465,870.369,0.155805,-347.80252,-347.79544,-347.794496,-347.833427,28.384,-1761.9241627631,-1773.479740998,-1783.55628052,-1641.190803654 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-gdb_18721,CC1COCC2OC12,3.18702,2.17076,1.4914,1.0967,66.96,-0.2503,0.0799,0.3302,876.6638,0.155061,-384.928349,-384.921123,-384.920179,-384.959599,27.877,-1704.2071399611,-1715.670474373,-1725.747013895,-1583.432992767 -gdb_18722,CC1OCCC2CC12,3.06094,2.17014,1.48017,1.2363,74.34,-0.2437,0.0832,0.3269,915.1621,0.17915,-349.00521,-348.99781,-348.996866,-349.036506,29.461,-1888.771342059,-1901.903222902,-1913.165754434,-1754.911122179 -gdb_18723,CC1OCCC2NC12,3.09041,2.22689,1.49781,2.4812,71.22,-0.2402,0.0709,0.311,891.0342,0.167716,-365.047162,-365.03991,-365.038966,-365.078355,28.622,-1766.4924282831,-1778.828000205,-1789.497535732,-1638.944948943 -gdb_18724,CC1OCCC2OC12,3.15675,2.24426,1.51642,2.2407,67.44,-0.2539,0.084,0.3379,869.7949,0.154867,-384.931668,-384.924485,-384.923541,-384.962863,27.884,-1706.2898423321,-1717.780159631,-1727.856699153,-1585.481182143 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-gdb_18729,OC1CCCC2NC12,3.06314,2.12126,1.45176,2.1428,70.09,-0.2432,0.069,0.3122,898.4231,0.168752,-365.054555,-365.047391,-365.046447,-365.085691,28.725,-1771.13160232,-1783.5223950341,-1794.191930561,-1643.5483549671 -gdb_18730,OC1CCCC2OC12,3.14451,2.11794,1.46342,1.9858,66.43,-0.2594,0.0804,0.3398,880.1212,0.155728,-384.938448,-384.931309,-384.930365,-384.969619,28.115,-1710.5443533521,-1722.0622810471,-1732.138820569,-1589.720632947 -gdb_18731,OC1CCCN2CC12,3.05176,2.14857,1.45875,2.2546,70.75,-0.2183,0.0685,0.2868,895.1017,0.167751,-365.038713,-365.031397,-365.030453,-365.069982,28.959,-1761.190604742,-1773.4860160881,-1784.155551615,-1633.6908160861 -gdb_18732,OC1CCOC2CC12,3.11042,2.15912,1.47004,1.8739,67.31,-0.2413,0.0732,0.3145,873.2213,0.155337,-384.923175,-384.91597,-384.915025,-384.954379,28.384,-1700.9604083951,-1712.436920496,-1722.512832509,-1580.1573957871 -gdb_18733,OC1COCC2CC12,3.03465,2.19891,1.47296,0.2209,66.77,-0.2422,0.0685,0.3107,872.5306,0.155781,-384.921952,-384.914775,-384.913831,-384.953105,28.199,-1700.192964888,-1711.6870472411,-1721.763586763,-1579.357949321 -gdb_18734,OC1COCC2NC12,2.94774,2.45493,1.67259,3.4951,63.32,-0.2392,0.0618,0.301,804.8998,0.144947,-400.970681,-400.963973,-400.963029,-401.001356,26.684,-1582.1666796051,-1593.065883426,-1602.549426943,-1467.409088703 -gdb_18735,OC1COCC2OC12,3.25543,2.20152,1.50841,1.7971,59.93,-0.2511,0.0595,0.3107,829.481,0.131458,-420.848938,-420.841957,-420.841013,-420.879953,26.695,-1518.042789913,-1527.882131033,-1536.772678545,-1410.236116204 -gdb_18736,CC1CC2CC(=O)C12,2.90794,2.20933,1.52321,2.811,71.37,-0.236,-0.0201,0.2159,880.4691,0.153581,-347.802054,-347.794551,-347.793607,-347.834051,28.69,-1761.631743569,-1772.9218854971,-1782.998425019,-1641.58236927 -gdb_18737,CC1CC2CC(=O)N12,2.99497,2.39119,1.57007,3.5406,68.15,-0.2354,-0.0005,0.2349,840.3843,0.142824,-363.858914,-363.851754,-363.85081,-363.890208,27.453,-1648.7077339651,-1659.3239312271,-1668.807474744,-1534.594594806 -gdb_18738,CC1CC2NC(=O)C12,3.02723,2.25065,1.56672,3.6313,67.96,-0.2419,0.027,0.2689,847.199,0.143279,-363.873996,-363.866763,-363.865819,-363.905434,27.722,-1658.171824703,-1668.742213808,-1678.225757325,-1544.1490468401 -gdb_18739,CC1CC2OC(=N)C12,3.11776,2.2064,1.57442,2.6913,68.82,-0.2578,0.0248,0.2826,849.9466,0.143016,-363.851244,-363.844092,-363.843147,-363.882647,27.43,-1643.8947399351,-1654.515957269,-1663.998873277,-1529.8499992571 -gdb_18740,CC1CC2OC(=O)C12,3.13999,2.22845,1.58966,4.1447,63.71,-0.2701,0.0073,0.2775,828.1928,0.131069,-383.755875,-383.748889,-383.747945,-383.787186,26.377,-1596.3207726091,-1606.1576036931,-1615.048151205,-1488.9558652361 -gdb_18741,CC1CN2CC(=O)C12,2.99828,2.21731,1.53125,1.9961,67.76,-0.2329,-0.0307,0.2022,860.3686,0.142019,-363.834025,-363.826677,-363.825733,-363.865875,27.677,-1633.089662464,-1643.5878880341,-1653.071431551,-1519.325418309 -gdb_18742,CC1OC2CC(=O)C12,3.12101,2.20038,1.58029,1.8573,64.54,-0.2467,-0.03,0.2167,831.7691,0.129525,-383.7274,-383.720188,-383.719244,-383.758988,27.161,-1578.452453834,-1588.147467884,-1597.038015396,-1471.261366454 -gdb_18743,CN1CC2CC(=O)C12,3.02314,2.30524,1.5692,2.376,69.18,-0.2053,-0.0263,0.1791,843.5171,0.141859,-363.8346,-363.827185,-363.82624,-363.866353,27.748,-1633.450480139,-1643.906662606,-1653.389578614,-1519.625367611 -gdb_18744,CN1CC2NC(=O)C12,3.17691,2.30594,1.59872,3.2438,65.51,-0.2122,0.017,0.2292,815.9259,0.131534,-379.905637,-379.898525,-379.897581,-379.936924,26.733,-1529.422665628,-1539.179803069,-1548.070350581,-1421.682507873 -gdb_18745,CN1CC2OC(=N)C12,3.96809,1.85076,1.41612,3.1072,66.96,-0.2233,0.0198,0.2431,887.6963,0.130958,-379.878052,-379.870964,-379.87002,-379.909365,26.634,-1512.1128298631,-1521.88502752,-1530.775575032,-1404.388987342 -gdb_18746,CN1CC2OC(=O)C12,3.99417,1.85619,1.42543,4.624,61.67,-0.2291,0.0023,0.2314,866.8024,0.11902,-399.781983,-399.775056,-399.774112,-399.813214,25.592,-1464.0996062371,-1473.084280099,-1481.381831606,-1363.061872111 -gdb_18747,OC1CC2CC(=O)C12,3.05473,2.21822,1.56139,4.0561,64.65,-0.235,-0.0173,0.2177,832.0043,0.129919,-383.725076,-383.717799,-383.716855,-383.757132,27.479,-1576.9941229181,-1586.648348883,-1595.538896395,-1470.09670975 -gdb_18748,OC1CC2NC(=O)C12,3.15813,2.27263,1.59553,4.8728,61.36,-0.241,0.0272,0.2682,801.863,0.11954,-399.795792,-399.788791,-399.787847,-399.82705,26.58,-1472.764878018,-1481.7031162141,-1490.000667721,-1371.744086635 -gdb_18749,OC1CC2OC(=N)C12,3.12343,2.36233,1.63308,2.5346,61.52,-0.2675,0.0099,0.2774,789.4968,0.119684,-399.776967,-399.77021,-399.769266,-399.807971,25.983,-1460.9520210931,-1470.043371485,-1478.340922992,-1359.771842424 -gdb_18750,OC1CC2OC(=O)C12,3.19893,2.29174,1.61755,3.5716,56.59,-0.2769,-0.0062,0.2707,780.1395,0.107553,-419.680057,-419.673358,-419.672414,-419.71117,25.111,-1412.411062398,-1420.650255568,-1428.35481107,-1318.036846343 -gdb_18751,OC1CN2CC(=O)C12,3.15742,2.25117,1.61047,1.8324,60.83,-0.2333,-0.0319,0.2014,800.3211,0.118375,-399.757895,-399.750834,-399.74989,-399.789562,26.402,-1448.9841694451,-1457.8847571011,-1466.182308608,-1348.220029243 -gdb_18752,CC1CC2CC(C)C12,2.68996,2.09945,1.4694,0.1882,81.14,-0.2589,0.0724,0.3313,972.7846,0.201137,-313.046821,-313.038623,-313.037679,-313.079465,32.076,-2051.2158519071,-2065.624713565,-2078.073237107,-1905.0865760591 -gdb_18753,CC1CC2CC(O)C12,2.76301,2.17445,1.52713,1.6584,73.58,-0.2509,0.063,0.314,909.3714,0.177959,-348.974936,-348.967166,-348.966221,-349.006721,30.712,-1869.7741345931,-1882.6738371061,-1893.935741129,-1736.2207666141 -gdb_18754,CC1CC2OC(C)C12,2.80896,2.13896,1.51502,1.7142,74.17,-0.2338,0.0742,0.308,924.2499,0.177177,-348.974976,-348.967026,-348.966082,-349.007249,30.568,-1869.7992349531,-1882.585985846,-1893.848517378,-1736.552091366 -gdb_18755,CC1CN2CC(O)C12,2.74128,2.32508,1.55717,1.5183,70.61,-0.2098,0.0531,0.2628,881.818,0.166134,-365.008424,-365.000614,-364.999669,-365.040981,29.799,-1742.183984641,-1754.169406541,-1764.838314559,-1615.492427577 -gdb_18756,CC1OC2CC(O)C12,2.85823,2.23225,1.57087,0.6285,66.67,-0.2422,0.0586,0.3009,862.9609,0.15374,-384.901947,-384.894321,-384.893377,-384.933787,29.306,-1687.6396473431,-1698.851978155,-1708.928517677,-1567.235730459 -gdb_18757,CC1OC2CN(C)C12,3.3535,1.92994,1.47408,2.0048,72.22,-0.2119,0.0788,0.2906,924.2435,0.165123,-365.014517,-365.006696,-365.005751,-365.0464,29.677,-1746.0073969781,-1757.985916279,-1768.654824297,-1618.892898848 -gdb_18758,OC1CC2CC(O)C12,2.90911,2.30101,1.62703,3.1954,66.62,-0.2417,0.0544,0.2961,838.9005,0.154749,-384.906432,-384.899083,-384.898138,-384.937888,29.058,-1690.4540252081,-1701.840176013,-1711.916088026,-1569.809144868 -gdb_18759,OC1CN2CC(O)C12,2.80693,2.46528,1.64367,2.0549,62.91,-0.22,0.0395,0.2595,814.3735,0.143576,-400.938995,-400.931975,-400.93103,-400.970195,27.648,-1562.283429431,-1572.9868504441,-1582.469766452,-1447.855280754 -gdb_18760,C1CC23CCC2CC13,3.63495,2.16044,1.66156,0.0816,78.22,-0.2477,0.0904,0.3382,856.8769,0.179292,-311.829439,-311.822658,-311.821713,-311.86021,27.768,-1915.149310383,-1928.670246806,-1939.932150829,-1781.21567195 -gdb_18761,C1CC23CCC2OC13,3.80732,2.23181,1.70398,1.6751,70.97,-0.2314,0.0661,0.2975,811.1831,0.155402,-347.754522,-347.748029,-347.747085,-347.78493,26.269,-1731.8049857811,-1743.728911799,-1753.805451321,-1610.758499681 -gdb_18762,C1CC23COC2CC13,3.8261,2.18818,1.69078,1.86,71.05,-0.2369,0.0698,0.3066,811.8747,0.15547,-347.75026,-347.74377,-347.742826,-347.780725,26.092,-1729.1305424231,-1741.056350968,-1751.13289049,-1608.1198243361 -gdb_18763,C1CC23COC2CN13,4.01692,2.23288,1.74226,2.2961,67.46,-0.2178,0.0654,0.2833,781.5962,0.143791,-363.785461,-363.779143,-363.778198,-363.815746,25.2,-1602.6153153881,-1613.759875228,-1623.242791236,-1487.869019648 -gdb_18764,C1CC23OCC2CC13,3.69635,2.28567,1.72213,1.5491,70.94,-0.2274,0.0739,0.3013,804.7179,0.155462,-347.754024,-347.747554,-347.74661,-347.78445,26.154,-1731.4924862991,-1743.430845024,-1753.507384546,-1610.457295361 -gdb_18765,C1CC23OCC2NC13,3.7955,2.31986,1.73927,0.796,67.55,-0.2121,0.0594,0.2715,781.6949,0.143993,-363.792774,-363.786411,-363.785467,-363.823068,25.626,-1607.2042887051,-1618.32061064,-1627.804154157,-1492.463640546 -gdb_18766,C1CC23OCC2OC13,3.86072,2.36044,1.75964,1.0259,63.72,-0.232,0.0513,0.2833,761.0394,0.131483,-383.674822,-383.668641,-383.667697,-383.704941,24.665,-1545.4592856321,-1555.801261461,-1564.691808973,-1437.346387531 -gdb_18767,C1OC23COC2CC13,3.88874,2.30996,1.75113,1.7335,63.81,-0.2415,0.057,0.2985,761.6153,0.131649,-383.670806,-383.664626,-383.663682,-383.700971,24.47,-1542.9392094881,-1553.2818128261,-1562.172360338,-1434.855176801 -gdb_18768,O1CC23COC2CC13,4.03931,2.21479,1.72353,1.0889,63.98,-0.2456,0.0622,0.3077,767.0006,0.131672,-383.669018,-383.662814,-383.66187,-383.699231,24.394,-1541.817223396,-1552.144766518,-1561.03531403,-1433.763311141 -gdb_18769,CC12C3C1C1C3CC21,3.88409,2.36313,2.06351,0.1727,74.36,-0.2328,0.099,0.3318,752.973,0.155348,-310.600542,-310.594372,-310.593428,-310.630307,25.973,-1771.857002724,-1783.9842416581,-1794.06078118,-1650.6630520091 -gdb_18770,CC12C3C1C1C3CN21,3.93906,2.48873,2.15229,1.4556,70.5,-0.2155,0.0859,0.3014,719.0739,0.143696,-326.635755,-326.629708,-326.628764,-326.665438,25.121,-1645.3493057971,-1656.6645480851,-1666.148091602,-1530.4812733111 -gdb_18771,CC12C3C1C1C3OC21,4.02097,2.4115,2.09812,1.7497,66.43,-0.2401,0.085,0.3251,714.3088,0.131398,-346.52198,-346.516042,-346.515098,-346.551656,24.459,-1586.225407817,-1596.7204958421,-1605.611043354,-1478.090546901 -gdb_18772,CC12C3C1N1C3CC21,4.03705,2.37724,2.08708,1.9172,70.38,-0.2158,0.0844,0.3003,732.7244,0.143876,-326.63963,-326.633555,-326.632611,-326.669381,25.042,-1647.780903172,-1659.078575208,-1668.562118725,-1532.955541298 -gdb_18773,CC12C3C1N1CC2C31,4.04351,2.39127,2.10226,1.769,70.4,-0.2119,0.0792,0.2912,728.5601,0.143761,-326.633104,-326.627055,-326.626111,-326.662809,25.063,-1643.685779438,-1654.999766708,-1664.483310225,-1528.83155215 -gdb_18774,CC12C3C4C(CC14)N23,3.95463,2.44605,2.12835,1.6768,70.55,-0.2226,0.0847,0.3073,725.1164,0.143663,-326.645302,-326.639233,-326.638288,-326.675017,25.136,-1651.3401342201,-1662.6415713101,-1672.124487318,-1536.4921820221 -gdb_18775,CC12C3C4CC1C4N23,4.05192,2.3795,2.08639,1.8016,70.07,-0.2238,0.0815,0.3053,732.3587,0.143916,-326.648373,-326.642306,-326.641362,-326.678122,25.018,-1653.267214359,-1664.5699064671,-1674.053449984,-1538.440597467 -gdb_18776,CC12C3C4OC1C4N23,4.19961,2.42093,2.1187,0.3206,62.39,-0.2429,0.0606,0.3035,694.6136,0.119801,-362.567109,-362.56128,-362.560336,-362.596749,23.536,-1465.9400901341,-1475.6143963871,-1483.911947894,-1364.160012861 -gdb_18777,OC12C3C1C1C3CC21,3.96769,2.40814,2.10608,1.2415,66.77,-0.2341,0.076,0.3101,705.2581,0.131794,-346.521441,-346.515636,-346.514692,-346.550827,24.767,-1585.887180466,-1596.465727188,-1605.3562747,-1477.5703419401 -gdb_18778,OC12C3C1C1C3OC21,4.11001,2.46044,2.14314,0.88,58.91,-0.2346,0.0739,0.3085,666.4419,0.107802,-382.442301,-382.436761,-382.435817,-382.471542,23.234,-1399.892885357,-1408.8599889671,-1416.564544469,-1304.5999961261 -gdb_18779,OC12C3C1N1C3CC21,4.11799,2.428,2.13229,2.5256,62.94,-0.2155,0.068,0.2835,684.6844,0.120373,-362.559969,-362.554292,-362.553348,-362.589296,23.769,-1461.4596758741,-1471.229363495,-1479.526915002,-1359.4831882841 -gdb_18780,OC12C3C1N1CC2C31,4.13153,2.4377,2.1466,1.2069,62.76,-0.2124,0.068,0.2804,680.8541,0.12019,-362.552944,-362.54726,-362.546316,-362.58227,23.845,-1457.0514251491,-1466.8167202071,-1475.114271714,-1355.0743100501 -gdb_18781,N=C1C2OC3CN1C23,3.98793,2.47961,2.05032,2.9047,62.26,-0.2352,-0.012,0.2232,683.7112,0.109211,-378.641927,-378.636335,-378.635391,-378.671471,22.385,-1364.284887152,-1373.218732785,-1380.923288287,-1268.821942982 -gdb_18782,O=C1C2CC3CC1C23,3.76142,2.29955,1.88609,3.1605,67.63,-0.2346,-0.0148,0.2199,746.5749,0.132477,-346.580731,-346.574775,-346.573831,-346.610641,24.152,-1623.0921890761,-1633.5759819391,-1642.466529451,-1515.104165266 -gdb_18783,O=C1C2CC3CC1N23,3.84875,2.35001,1.91759,2.682,63.92,-0.2461,-0.0311,0.2149,723.8719,0.120862,-362.620283,-362.614441,-362.613497,-362.650112,23.278,-1499.3072537,-1508.9734023361,-1517.270953843,-1397.645775628 -gdb_18784,O=C1C2CC3CN1C23,3.76188,2.49224,2.05942,4.0337,63.95,-0.2326,-0.0069,0.2257,698.1425,0.121394,-362.628396,-362.62271,-362.621766,-362.658013,22.889,-1504.3982342171,-1514.162274257,-1522.459825764,-1402.6037242371 -gdb_18785,O=C1C2CC3OC1C23,3.94007,2.34924,1.9398,3.462,60.56,-0.2323,-0.0317,0.2006,704.8496,0.108327,-382.496435,-382.490703,-382.489759,-382.52623,22.651,-1433.8624575631,-1442.7090794451,-1450.413634947,-1338.917208318 -gdb_18786,O=C1C2CN3CC1C23,3.96063,2.31442,1.9225,1.6036,63.92,-0.2288,-0.0252,0.2036,720.0683,0.120809,-362.610542,-362.60474,-362.603796,-362.640324,23.235,-1493.194688531,-1502.885937527,-1511.183489034,-1391.503717536 -gdb_18787,O=C1C2NC3CN1C23,3.88236,2.50047,2.07184,4.6226,60.43,-0.234,-0.0167,0.2173,679.5496,0.109583,-378.657037,-378.651424,-378.65048,-378.686586,22.492,-1373.766548142,-1382.687216086,-1390.391771588,-1278.306741517 -gdb_18788,O=C1C2OC3CN1C23,3.94717,2.53596,2.11136,3.7133,57.21,-0.238,-0.029,0.2089,659.2009,0.097009,-398.539808,-398.534345,-398.533401,-398.569289,21.483,-1312.4752340761,-1320.601475626,-1327.713035123,-1223.7103209721 -gdb_18789,CC1C2CC3CC1C23,3.28414,2.24049,1.97724,0.1779,77.23,-0.2543,0.0849,0.3391,813.7679,0.17942,-311.833179,-311.826491,-311.825547,-311.863532,27.759,-1917.496194043,-1931.075488803,-1942.338020335,-1783.3002568481 -gdb_18790,CC1C2CC3CC1N23,3.37644,2.27584,2.00634,1.7666,73.12,-0.2185,0.0769,0.2954,790.8885,0.168058,-327.875544,-327.868954,-327.86801,-327.905878,26.83,-1795.476441484,-1808.228051873,-1818.8975874,-1667.645955585 -gdb_18791,CC1C2CC3OC1C23,3.41089,2.33058,2.07681,1.6964,70.12,-0.2345,0.0796,0.3142,763.4246,0.155445,-347.757902,-347.751479,-347.750535,-347.788097,26.167,-1733.9259662011,-1745.8938178491,-1755.970357371,-1612.7458206841 -gdb_18792,CC1C2OC3CN1C23,3.48287,2.43653,2.16109,0.4991,66.69,-0.2103,0.0692,0.2794,729.5967,0.143782,-363.788425,-363.782182,-363.781237,-363.818438,25.28,-1604.4752520641,-1615.666875079,-1625.149791087,-1489.558273876 -gdb_18793,CN1C2CN3CC1C23,3.58773,2.35849,2.07569,1.1558,70.79,-0.1925,0.073,0.2655,753.3009,0.155902,-343.900969,-343.894558,-343.893614,-343.931105,25.968,-1662.826686465,-1674.801440712,-1684.877980234,-1541.249327751 -gdb_18794,OC1C2CC3CC1C23,3.33081,2.31103,2.03389,1.6485,69.64,-0.253,0.0669,0.3199,762.2891,0.156056,-347.761156,-347.754732,-347.753788,-347.7913,26.488,-1735.9678804871,-1747.935104626,-1758.011644148,-1614.755732011 -gdb_18795,OC1C2CC3CC1N23,3.39601,2.40187,2.11219,1.7886,66.11,-0.2222,0.057,0.2791,732.859,0.144658,-363.801548,-363.795243,-363.794299,-363.831629,25.519,-1612.7100526711,-1623.862770128,-1633.346313645,-1497.8357450951 -gdb_18796,OC1C2CC3OC1C23,3.43129,2.46637,2.19753,2.2292,62.51,-0.2431,0.0639,0.307,703.5091,0.132552,-383.686797,-383.680907,-383.679963,-383.716507,24.359,-1552.9737059071,-1563.4982868551,-1572.388834367,-1444.6041566251 -gdb_18797,OC1C2CN3CC1C23,3.46511,2.37749,2.11068,2.396,66.38,-0.2027,0.0678,0.2705,730.4483,0.144583,-363.791858,-363.785627,-363.784683,-363.821845,25.426,-1606.629490461,-1617.828643584,-1627.312187101,-1491.696197039 -gdb_18798,C1C2C=CC3CC2C13,3.14501,2.9529,2.30178,0.2501,75.01,-0.2276,0.0215,0.2491,708.3212,0.157699,-310.638923,-310.633405,-310.632461,-310.667971,24.498,-1795.941425653,-1808.477800455,-1818.554339977,-1674.2975509851 -gdb_18799,C1C2C=CC3CN2C13,3.20597,3.06362,2.37382,1.3574,71.28,-0.2138,0.0089,0.2227,681.09,0.145966,-326.672971,-326.667559,-326.666614,-326.70195,23.722,-1668.7026807411,-1680.4163912441,-1689.899307252,-1553.3928819191 -gdb_18800,C1C2C=CC3OC2C13,3.24369,3.0494,2.36028,1.6121,67.33,-0.2334,0.0035,0.2369,668.1943,0.133576,-346.560562,-346.555256,-346.554312,-346.589503,23.092,-1610.4359600551,-1621.3276337681,-1630.21818128,-1501.839880024 -gdb_18801,N1C2C=CC3NC2C13,3.24959,3.07428,2.37268,1.5593,68.15,-0.2273,0.0002,0.2275,662.2153,0.135332,-342.72751,-342.722277,-342.721332,-342.756387,22.899,-1554.322222748,-1565.2590771091,-1574.148997112,-1445.325791975 -gdb_18802,N1C2C=CC3OC2C13,3.2988,3.11186,2.39743,1.4918,64.02,-0.2306,-0.0065,0.2241,645.2604,0.12235,-362.604463,-362.599306,-362.598362,-362.633313,22.278,-1489.38006132,-1499.4760536211,-1507.773605128,-1387.104251937 -gdb_18803,O1C2C=CC3OC2C13,3.3472,3.14991,2.42039,0.1865,59.98,-0.2423,-0.0131,0.2293,628.5635,0.109361,-382.481118,-382.476037,-382.475092,-382.50994,21.657,-1424.25090221,-1433.506032451,-1441.209960444,-1328.695086708 -gdb_18804,C1C2C3CN2CCN13,3.12783,2.96372,2.41377,0.0571,69.86,-0.191,0.0928,0.2838,693.5703,0.158328,-343.910642,-343.905108,-343.904164,-343.939763,24.127,-1668.896581022,-1681.421660662,-1691.498200184,-1546.6823006731 -gdb_18805,C1C2CCC3CC2C13,2.89332,2.80626,2.25057,0.0341,76.7,-0.2594,0.0879,0.3473,754.8353,0.181809,-311.854645,-311.848811,-311.847867,-311.884003,25.812,-1930.966302237,-1945.0814896831,-1956.344021215,-1796.1459935871 -gdb_18806,C1C2CCC3OC2C13,3.00077,2.89365,2.32359,1.5736,69.08,-0.2308,0.084,0.3148,711.5188,0.157883,-347.780267,-347.774659,-347.773715,-347.809521,24.299,-1747.960204986,-1760.4394764691,-1770.516015991,-1626.1895735001 -gdb_18807,C1C2COC3CC2C13,3.02231,2.9262,2.34135,1.3903,69.84,-0.2362,0.0867,0.3229,707.0989,0.157659,-347.773342,-347.767753,-347.766809,-347.802545,24.329,-1743.6147051611,-1756.1058993151,-1766.182438837,-1621.812070716 -gdb_18808,C1C2COC3CN2C13,3.09396,3.01248,2.40977,0.3077,66.16,-0.216,0.0862,0.3023,680.5649,0.146015,-363.806829,-363.801369,-363.800425,-363.835946,23.483,-1616.0239277,-1627.706890262,-1637.190433779,-1500.544701448 -gdb_18809,C1C2OCC3OC2C13,3.12456,3.02368,2.38774,2.2208,62.4,-0.2271,0.0699,0.297,667.8612,0.133496,-383.693531,-383.688145,-383.687201,-383.722652,22.862,-1557.1993515131,-1568.040196997,-1576.930744509,-1448.46019943 -gdb_18810,C1CC2OC3C1OC23,3.08815,3.0021,2.40072,0.1832,61.79,-0.24,0.0637,0.3037,669.0421,0.133652,-383.703923,-383.69852,-383.697575,-383.733087,22.869,-1563.720425041,-1574.550602872,-1583.440522875,-1455.008255845 -gdb_18811,N=C1OC2C3CC1C23,4.3579,2.26911,1.88686,3.0649,64.89,-0.2458,0.0247,0.2705,724.4436,0.121872,-362.643645,-362.638025,-362.637081,-362.673179,23.106,-1513.967118958,-1523.772574592,-1532.070126099,-1412.120525731 -gdb_18812,N=C1OC2C3NC1C23,4.45819,2.30777,1.92207,3.7426,61.36,-0.2297,0.0148,0.2445,701.473,0.11019,-378.669558,-378.664061,-378.663117,-378.698973,22.542,-1381.623588331,-1390.617047319,-1398.321602821,-1286.0796955 -gdb_18813,N=C1OC2C3OC1C23,4.53382,2.34684,1.95276,3.5215,57.92,-0.2413,0.0007,0.242,681.0401,0.097438,-398.551492,-398.546122,-398.545178,-398.580846,21.678,-1319.807049232,-1327.991649119,-1335.103208616,-1230.962442485 -gdb_18814,O=C1CC2C3C1CN23,4.27464,2.18803,1.82721,1.3615,63.15,-0.238,-0.0195,0.2185,733.6893,0.121066,-362.638506,-362.632689,-362.631745,-362.668338,23.421,-1510.7423502071,-1520.424186568,-1528.721738075,-1409.082754662 -gdb_18815,O=C1CC2C3CC1C23,4.09099,2.1854,1.80485,3.0525,66.94,-0.2335,-0.0091,0.2244,756.5293,0.132868,-346.603318,-346.597392,-346.596448,-346.633206,24.248,-1637.265734859,-1647.768352992,-1656.658900504,-1529.263905851 -gdb_18816,O=C1CC2C3CC1N23,4.17167,2.23837,1.82612,2.7463,63.37,-0.2424,-0.0239,0.2185,734.5042,0.121156,-362.645228,-362.639381,-362.638436,-362.675103,23.41,-1514.960465705,-1524.6234767961,-1532.920400794,-1413.327853047 -gdb_18817,O=C1CC2C3CN1C23,4.1894,2.33274,1.88315,3.9537,63.35,-0.2425,-0.0101,0.2324,718.8772,0.121068,-362.639316,-362.633543,-362.632599,-362.669102,23.314,-1511.2506324971,-1520.9600792541,-1529.257630761,-1409.562171538 -gdb_18818,O=C1CC2C3OC1C23,4.26794,2.25469,1.87547,3.5596,59.75,-0.2385,-0.0256,0.2129,711.4046,0.108514,-382.514708,-382.509001,-382.508057,-382.54449,22.827,-1445.32892952,-1454.191239127,-1461.895794629,-1350.3755226581 -gdb_18819,O=C1CN2C3CC1C23,4.21764,2.23079,1.85447,2.4581,63.47,-0.2347,-0.0177,0.2169,728.7939,0.121007,-362.639333,-362.633556,-362.632612,-362.669087,23.358,-1511.26130015,-1520.968236871,-1529.265788378,-1409.552758903 -gdb_18820,O=C1NC2C3CC1C23,4.29422,2.25187,1.85759,3.8513,63.57,-0.2304,0.0276,0.258,725.602,0.12196,-362.66712,-362.661353,-362.660409,-362.696725,23.68,-1528.697892733,-1538.4111045441,-1546.708656051,-1426.895852645 -gdb_18821,O=C1NC2C3CN1C23,4.41352,2.3917,1.94042,4.8033,59.8,-0.2308,0.0234,0.2542,688.999,0.109928,-378.698643,-378.69297,-378.692026,-378.728192,22.892,-1399.874687596,-1408.7577050001,-1416.462260502,-1304.414880971 -gdb_18822,O=C1NC2C3OC1C23,4.47061,2.32859,1.92403,4.3604,56.6,-0.23,0.0041,0.2341,682.1206,0.097679,-398.576024,-398.570558,-398.569613,-398.605398,22.132,-1335.20110002,-1343.325459043,-1350.436391031,-1246.369043453 -gdb_18823,O=C1OC2C3CC1C23,4.37724,2.28664,1.90134,4.3867,59.57,-0.2628,0.008,0.2708,704.5152,0.109737,-382.545167,-382.539703,-382.538759,-382.574615,22.136,-1464.442226151,-1473.457020445,-1481.161575947,-1369.279231283 -gdb_18824,O=C1OC2C3CN1C23,4.50187,2.42362,1.98411,4.8286,55.87,-0.26,0.0054,0.2654,669.1361,0.097732,-398.575776,-398.570441,-398.569497,-398.605138,21.273,-1335.0454777881,-1343.25204049,-1350.363599987,-1246.205891113 -gdb_18825,O=C1OC2C3NC1C23,4.47884,2.32636,1.9375,5.1997,56.01,-0.2388,-0.0009,0.2379,681.6807,0.098015,-398.570261,-398.564911,-398.563967,-398.599601,21.594,-1331.5847656531,-1339.78191572,-1346.893475217,-1242.73137378 -gdb_18826,O=C1OC2C3OC1C23,4.55883,2.3632,1.9673,4.6578,52.62,-0.2551,-0.0159,0.2393,661.8263,0.085269,-418.451233,-418.44601,-418.445066,-418.480516,20.718,-1269.1645628961,-1276.552853862,-1283.071417354,-1187.012967143 -gdb_18827,CC1=C2CC3C(C1)C23,3.72075,2.35054,1.75662,0.802,79.28,-0.1974,-0.0236,0.1738,801.7687,0.154339,-310.574624,-310.56793,-310.566986,-310.605019,27.19,-1755.593224462,-1767.39164868,-1777.468188202,-1634.7946044171 -gdb_18828,CC1=C2CN3C(C1)C23,3.86857,2.35436,1.79289,1.4796,75.68,-0.2002,-0.0321,0.1681,776.5038,0.142533,-326.608448,-326.601802,-326.600858,-326.63884,26.54,-1628.213917534,-1639.1532819311,-1648.636825448,-1513.7907889291 -gdb_18829,CC1=CC2C3CC1C23,4.19949,2.07094,1.72367,0.3296,76.16,-0.2088,0.0262,0.235,821.0745,0.155758,-310.64687,-310.640396,-310.639452,-310.677052,26.666,-1800.928239676,-1812.8647158741,-1822.941255396,-1679.995960214 -gdb_18830,CC1=CC2C3OC1C23,4.35986,2.13699,1.77889,1.3618,69.02,-0.2183,0.0084,0.2267,776.815,0.13134,-346.561421,-346.555136,-346.554192,-346.591509,25.391,-1610.974990286,-1621.2523326881,-1630.1428802,-1503.098663078 -gdb_18831,NC1=NC2C3OC1C23,4.50804,2.274,1.88607,1.8368,61.39,-0.214,0.0122,0.2261,709.243,0.109539,-378.675315,-378.669508,-378.668564,-378.704838,23.861,-1385.236157644,-1394.035088842,-1401.739644344,-1289.760035785 -gdb_18832,CC1CC2C3CC1C23,3.80192,2.0606,1.7399,0.2571,76.83,-0.2482,0.0875,0.3357,846.5298,0.179841,-311.856455,-311.84975,-311.848806,-311.886836,27.917,-1932.102093527,-1945.670720634,-1956.933252166,-1797.9237265841 -gdb_18833,CC1CC2C3OC1C23,3.93875,2.16659,1.82638,1.6629,69.53,-0.2238,0.0812,0.305,793.4396,0.155736,-347.774528,-347.768089,-347.767145,-347.804745,26.385,-1744.358930835,-1756.316742339,-1766.393281861,-1623.1925905161 -gdb_18834,CC1OC2C3CC1C23,3.9814,2.16539,1.84169,1.469,69.96,-0.224,0.0894,0.3135,790.7244,0.155734,-347.777651,-347.771231,-347.770287,-347.807802,26.391,-1746.318641442,-1758.288375617,-1768.364915139,-1625.110885529 -gdb_18835,CC1OC2C3OC1C23,4.07564,2.29969,1.9329,1.9416,62.81,-0.2173,0.07,0.2873,738.3873,0.13137,-383.690926,-383.684764,-383.683819,-383.720906,24.906,-1555.564690568,-1565.918589068,-1574.808509071,-1447.364568716 -gdb_18836,OC1CC2C3C1CN23,4.03181,2.10314,1.87457,2.1226,66.11,-0.2261,0.0734,0.2996,764.3968,0.144765,-363.818922,-363.812652,-363.811707,-363.848984,25.647,-1623.612394037,-1634.7870743091,-1644.269990317,-1508.72616379 -gdb_18837,OC1CC2C3CC1C23,3.84875,2.13779,1.78908,1.3733,69.67,-0.2478,0.0757,0.3236,791.6082,0.156398,-347.780774,-347.774314,-347.773369,-347.81101,26.671,-1748.278352049,-1760.222985864,-1770.298897877,-1627.1239344011 -gdb_18838,OC1CC2C3CC1N23,3.92792,2.18672,1.81302,1.9689,65.84,-0.2317,0.0648,0.2964,768.2656,0.144844,-363.825201,-363.818811,-363.817867,-363.855463,25.799,-1627.552523048,-1638.65190224,-1648.1354457569,-1512.7917946011 -gdb_18839,OC1CC2C3OC1C23,3.94849,2.26914,1.89026,2.4421,62.08,-0.2362,0.0662,0.3025,736.8814,0.132663,-383.700174,-383.694171,-383.693226,-383.73011,24.724,-1561.3678938001,-1571.821566231,-1580.711486234,-1453.140161552 -gdb_18840,OC1CN2C3CC1C23,3.96189,2.18071,1.84103,0.9799,66.11,-0.2295,0.0679,0.2974,762.8925,0.144614,-363.817755,-363.81143,-363.810486,-363.847894,25.765,-1622.880091034,-1634.020258311,-1643.503801828,-1508.04217898 -gdb_18841,N=C1C2C3N=CN1C23,4.26966,2.53007,2.09123,1.9897,62.15,-0.2486,-0.0335,0.2152,658.2855,0.097919,-357.591031,-357.585643,-357.584699,-357.620301,21.776,-1320.418870507,-1328.592175232,-1335.703734729,-1231.41738651 -gdb_18842,O=C1C2C3C1N=CN23,4.22711,2.49183,2.05682,2.7874,57.09,-0.2391,-0.0411,0.198,650.3467,0.08542,-377.482064,-377.476754,-377.47581,-377.511355,20.984,-1264.312035799,-1271.645733482,-1278.164296974,-1182.0612936241 -gdb_18843,O=C1C2C3C=CC1C23,4.0281,2.37801,1.9625,3.2581,64.91,-0.2192,-0.0143,0.2049,700.637,0.108901,-345.392266,-345.386685,-345.385741,-345.421724,22.929,-1505.171325305,-1514.1133285551,-1521.817884057,-1410.270629199 -gdb_18844,O=C1C2C3C=CC1N23,4.16967,2.40228,1.97833,2.7532,61.4,-0.2261,-0.0356,0.1905,681.6177,0.097221,-361.43227,-361.426796,-361.425852,-361.461663,22.019,-1381.6700239971,-1389.7899904571,-1396.901549954,-1293.105913773 -gdb_18845,O=C1C2C3C=CN1C23,4.08611,2.56163,2.08019,3.8861,60.91,-0.2243,-0.0238,0.2005,661.0239,0.097044,-361.431674,-361.426221,-361.425277,-361.461015,22.082,-1381.296028633,-1389.4291727821,-1396.540732279,-1292.699287941 -gdb_18846,O=C1C2C3N=CN1C23,4.30057,2.54356,2.10254,3.0767,57.02,-0.2531,-0.0449,0.2081,640.5525,0.085636,-377.49107,-377.485775,-377.484831,-377.520343,20.932,-1269.963381853,-1277.306492171,-1283.825055663,-1187.7013445161 -gdb_18847,O=C1C2C=CC3C2N13,4.02865,2.49477,2.07246,4.0198,61.06,-0.2407,-0.0313,0.2094,667.7867,0.097102,-361.43558,-361.430097,-361.429152,-361.464963,22.137,-1383.7470787871,-1391.8613976661,-1398.972329654,-1295.1766934731 -gdb_18848,N=C1C2OCC3C2N13,3.72256,2.48115,2.07201,2.996,61.47,-0.2402,0.0022,0.2424,688.777,0.109499,-378.666844,-378.661129,-378.660185,-378.696558,22.671,-1379.9205289051,-1388.777190931,-1396.481746433,-1284.564261265 -gdb_18849,O=C1C2C3C1CCN23,3.71713,2.34127,1.9532,2.5953,64.05,-0.2305,-0.0107,0.2198,723.7746,0.12113,-362.644207,-362.638328,-362.637384,-362.674124,23.388,-1514.319779016,-1523.962709819,-1532.260261326,-1412.7135217361 -gdb_18850,O=C1C2C3CCC1C23,3.62406,2.27777,1.90036,3.5129,67.48,-0.2318,0.0033,0.2351,752.3158,0.132976,-346.610191,-346.604165,-346.603221,-346.640225,24.306,-1641.578604216,-1652.0184714491,-1660.909018961,-1533.668391522 -gdb_18851,O=C1C2C3CCC1N23,3.74486,2.3028,1.91882,2.9351,64.04,-0.2424,-0.0168,0.2256,731.8546,0.121319,-362.652205,-362.646305,-362.645361,-362.68214,23.398,-1519.338595998,-1528.968349112,-1537.265900619,-1417.7436338801 -gdb_18852,O=C1C2C3CCN1C23,3.61384,2.50311,2.05525,4.0082,63.71,-0.2418,0.0019,0.2437,703.9721,0.121671,-362.654949,-362.649173,-362.648229,-362.684709,23.147,-1521.060480694,-1530.768044924,-1539.065596431,-1419.3557045011 -gdb_18853,O=C1C2C3COC1C23,3.81481,2.34184,1.94001,3.9343,60.54,-0.2287,-0.0087,0.22,709.326,0.108866,-382.5244,-382.518619,-382.517675,-382.554256,22.775,-1451.4107467481,-1460.2266206891,-1467.931176191,-1356.5037755521 -gdb_18854,O=C1C2C3OCC1C23,3.87599,2.31279,1.94398,3.3125,60.57,-0.2429,-0.0044,0.2385,708.1986,0.108716,-382.525499,-382.519752,-382.518808,-382.555307,22.799,-1452.1003791391,-1460.937588386,-1468.642143888,-1357.163287511 -gdb_18855,O=C1C2CCC3C2N13,3.59466,2.40919,2.03453,4.3275,63.34,-0.2382,-0.0017,0.2366,713.9946,0.121324,-362.655598,-362.649715,-362.64877,-362.685482,23.439,-1521.4677340351,-1531.108154802,-1539.4050788,-1419.840768958 -gdb_18856,O=C1C2OCC3C2N13,3.79462,2.46528,2.06223,3.8199,56.51,-0.2432,-0.0167,0.2266,674.097,0.097039,-398.56666,-398.560994,-398.560049,-398.596416,21.971,-1329.3251057441,-1337.323962967,-1344.434894955,-1240.732757615 -gdb_18857,CC1C2C3C=CC1C23,3.30156,2.45358,2.0635,0.4161,74.71,-0.217,0.018,0.235,762.1955,0.155944,-310.641694,-310.635364,-310.63442,-310.671632,26.527,-1797.680253092,-1809.707090586,-1819.783630108,-1676.594861434 -gdb_18858,CC1C2C3C=CC1N23,3.42215,2.46414,2.06826,1.7543,70.61,-0.2115,0.0021,0.2136,744.0809,0.14448,-326.685872,-326.679634,-326.67869,-326.715802,25.572,-1676.7981743501,-1687.9935624191,-1697.477105936,-1562.0851365871 -gdb_18859,CN1C2C3C=CC1C23,3.40217,2.59473,2.17585,0.5397,72.27,-0.2035,0.0099,0.2134,722.1042,0.143879,-326.675628,-326.669405,-326.668461,-326.705449,25.835,-1670.369972154,-1681.574772858,-1691.058316375,-1555.58853591 -gdb_18860,NC1C2C3C1N=CN23,4.47137,2.22691,1.86971,1.8,63.41,-0.2272,-0.0097,0.2175,724.4876,0.121893,-358.783904,-358.777983,-358.777039,-358.813554,24.076,-1441.10579395,-1450.721741866,-1459.019293373,-1338.971801601 -gdb_18861,OC1C2C3C1N=CN23,4.52823,2.25501,1.88496,1.1795,59.59,-0.2416,-0.0124,0.2292,702.1567,0.10911,-378.662638,-378.65684,-378.655896,-378.692218,23.292,-1377.2812260511,-1386.08580483,-1393.790360332,-1281.8408722051 -gdb_18862,OC1C2C3C=CC1C23,3.35139,2.55651,2.13513,1.5724,67.18,-0.2268,0.0068,0.2336,709.4734,0.132843,-346.57339,-346.567479,-346.566535,-346.602966,24.961,-1618.4856455071,-1628.9976762751,-1637.888223787,-1510.288033691 -gdb_18863,OC1C2C3C=CC1N23,3.49146,2.53462,2.12767,1.678,63.85,-0.2141,0.0025,0.2166,696.6242,0.120876,-362.611268,-362.605257,-362.604313,-362.64104,24.354,-1493.650260065,-1503.2103596801,-1511.507911187,-1391.95301398 -gdb_18864,CC1C2C3CC=C1C23,3.71965,2.23902,1.84313,0.9018,77.91,-0.206,-0.026,0.18,797.0885,0.154606,-310.570984,-310.564445,-310.563501,-310.601128,27.049,-1753.309091702,-1765.204779815,-1775.281319337,-1632.3529668981 -gdb_18865,CC1N2C3CC=C1C23,3.70418,2.33903,1.93383,0.7592,74.47,-0.2073,-0.0327,0.1746,762.6377,0.142723,-326.607339,-326.600808,-326.599864,-326.637523,26.469,-1627.518010053,-1638.529537985,-1648.013081502,-1512.964359576 -gdb_18866,OC1C2C3CC=C1C23,3.8111,2.30076,1.89576,1.0661,71.21,-0.2072,-0.0272,0.1801,745.8836,0.130938,-346.499267,-346.492786,-346.491841,-346.529581,25.942,-1571.9727959,-1582.127146538,-1591.017066541,-1464.2382857261 -gdb_18867,OC1C2C3CN=C1N23,4.06645,2.42779,1.9368,2.1845,61.89,-0.2537,-0.0527,0.2011,697.3605,0.10881,-378.617991,-378.612291,-378.611347,-378.647519,23.087,-1349.2648317281,-1358.130906389,-1365.835461891,-1253.7918474141 -gdb_18868,OC1C2C3N2CC=C13,3.92131,2.35036,1.96033,1.8734,67.15,-0.2103,-0.0421,0.1681,716.0185,0.118976,-362.529398,-362.522984,-362.52204,-362.559718,25.262,-1442.2760982351,-1451.5833117231,-1459.88086323,-1340.922727082 -gdb_18869,CC1C2C3CCC1C23,3.03838,2.34284,1.99077,0.1992,76.84,-0.2477,0.0881,0.3358,813.9754,0.180008,-311.855906,-311.849169,-311.848225,-311.886289,27.925,-1931.757591086,-1945.3061379051,-1956.568669437,-1797.580479161 -gdb_18870,CC1C2C3COC1C23,3.19389,2.44408,2.04197,1.5865,69.87,-0.2341,0.0904,0.3245,766.7602,0.155856,-347.777293,-347.770701,-347.769757,-347.807781,26.4,-1746.09399322,-1757.955795847,-1768.032335369,-1625.09770784 -gdb_18871,CC1C2C3OCC1C23,3.17969,2.46018,2.09551,1.5581,69.66,-0.2237,0.0915,0.3152,758.851,0.156009,-347.77472,-347.768329,-347.767385,-347.804817,26.256,-1744.479412563,-1756.467344499,-1766.543884021,-1623.2377711641 -gdb_18872,CC1C2OCC3C2N13,3.20386,2.53305,2.1274,0.5146,66.28,-0.2283,0.0876,0.3159,736.9149,0.144089,-363.813565,-363.807109,-363.806165,-363.843919,25.596,-1620.250828324,-1631.308791922,-1640.792335439,-1505.547830705 -gdb_18873,CN1C2C3OCC1C23,3.28717,2.58308,2.19048,0.8497,66.6,-0.1945,0.0922,0.2867,721.9413,0.144016,-363.804419,-363.798159,-363.797215,-363.834391,25.413,-1614.51163101,-1625.692586372,-1635.176129889,-1499.568924953 -gdb_18874,OC1C2C3C1CCN23,4.04615,2.09102,1.76321,2.446,66.48,-0.2343,0.0723,0.3066,784.6922,0.144514,-363.818305,-363.811939,-363.810995,-363.848448,25.806,-1623.2252209841,-1634.3396603921,-1643.823203909,-1508.389818966 -gdb_18875,OC1C2C3CCC1C23,3.08408,2.42668,2.05242,1.7347,69.31,-0.2494,0.0677,0.3171,762.2454,0.156748,-347.78611,-347.779664,-347.77872,-347.816275,26.6,-1751.626740073,-1763.580159014,-1773.656698536,-1630.4277692861 -gdb_18876,OC1C2C3CCC1N23,3.15916,2.4912,2.10485,1.7284,66.06,-0.2357,0.0612,0.2969,737.197,0.145055,-363.830219,-363.823836,-363.822892,-363.860403,25.726,-1630.7013632101,-1641.8051349651,-1651.288678482,-1515.8916890611 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-gdb_18897,CC12C3C1C1C3C21O,3.12943,2.58553,1.81121,1.3518,67.73,-0.2133,0.0719,0.2852,770.6723,0.12914,-346.490227,-346.483309,-346.482364,-346.520762,27.67,-1566.3001145401,-1576.1802437451,-1585.070163748,-1458.704283855 -gdb_18898,CC12C3C1N1C3C21C,3.13646,2.59445,1.80334,2.0154,71.04,-0.2046,0.074,0.2786,793.6355,0.141135,-326.614951,-326.607787,-326.606842,-326.645781,27.971,-1632.2946085611,-1642.908923296,-1652.391839304,-1518.1463288981 -gdb_18899,CC12C3C4C(N13)C24O,3.22757,2.61432,1.83376,2.6739,63.72,-0.205,0.062,0.267,748.6464,0.117635,-362.535145,-362.528368,-362.527424,-362.565602,26.679,-1445.8823924581,-1454.9618201791,-1463.259371686,-1344.6149900381 -gdb_18900,OC12C3C1C1C3C21O,3.2382,2.58109,1.83573,0.1047,60.25,-0.2157,0.0632,0.2789,726.9541,0.105752,-382.411172,-382.404694,-382.40375,-382.44125,26.301,-1380.3591576961,-1388.7376578641,-1396.442213366,-1285.591493498 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-gdb_18925,O=C1C2NC3C2OC13,3.61558,2.70952,2.08138,3.8331,56.26,-0.2266,-0.0279,0.1986,659.162,0.097328,-398.530597,-398.52525,-398.524306,-398.559915,21.663,-1306.695248677,-1314.894281271,-1322.005840768,-1217.828051606 -gdb_18926,O=C1C2OC3C2OC13,3.66751,2.72851,2.09711,2.699,52.56,-0.2336,-0.0401,0.1935,642.6294,0.084615,-418.411934,-418.406694,-418.40575,-418.441226,20.863,-1244.504086705,-1251.881710018,-1258.40027351,-1162.358138533 -gdb_18927,CC1C2CC3C2CC13,3.42194,2.35924,1.89106,0.0312,77.76,-0.2677,0.0979,0.3656,809.607,0.180314,-311.839262,-311.832888,-311.831944,-311.869277,27.099,-1921.31333129,-1935.0896638761,-1946.352195408,-1786.9052960531 -gdb_18928,CC1C2CC3C2OC13,3.50651,2.40957,1.92347,1.6249,69.82,-0.2354,0.0793,0.3147,770.055,0.15615,-347.760952,-347.754752,-347.753808,-347.790921,25.785,-1735.839868651,-1747.9476548061,-1758.024194328,-1614.5179061001 -gdb_18929,CC1C2NC3C2OC13,3.61298,2.44289,1.94978,1.2001,66.42,-0.2278,0.0692,0.297,746.6072,0.144624,-363.798613,-363.792539,-363.791594,-363.828467,25.115,-1610.868313756,-1622.165985792,-1631.6489018,-1495.851561637 -gdb_18930,CC1C2OC3C2OC13,3.6916,2.46993,1.97416,0.3421,62.47,-0.2414,0.063,0.3045,726.902,0.131824,-383.683838,-383.677863,-383.676919,-383.713641,24.394,-1551.116906776,-1561.588149459,-1570.478696971,-1442.805715831 -gdb_18931,OC1C2CC3C2CC13,3.50939,2.43887,1.959,1.2971,70.51,-0.2556,0.0783,0.3339,754.9497,0.156847,-347.766197,-347.760127,-347.759183,-347.795889,25.83,-1739.131153356,-1751.320515681,-1761.397055203,-1617.635370812 -gdb_18932,OC1C2CC3C2OC13,3.60869,2.48999,1.99006,0.7877,62.56,-0.2358,0.0635,0.2993,715.9691,0.132813,-383.68629,-383.680438,-383.679494,-383.715876,24.428,-1552.655558844,-1563.203985134,-1572.094532646,-1444.2081984461 -gdb_18933,OC1C2CN3C2CC13,3.67285,2.45119,1.99391,1.9346,66.71,-0.2236,0.0738,0.2974,731.2718,0.145192,-363.800255,-363.794284,-363.79334,-363.829893,25.045,-1611.898683534,-1623.2609889971,-1632.744532514,-1496.746389471 -gdb_18934,OC1C2NC3C2NC13,3.69664,2.50196,2.01037,2.2977,62.66,-0.2181,0.0629,0.281,707.195,0.134799,-379.849473,-379.843962,-379.843017,-379.878763,23.651,-1494.179250152,-1504.941029502,-1513.830949505,-1385.185956924 -gdb_18935,OC1C2NC3C2OC13,3.72929,2.53033,2.02703,2.8702,58.73,-0.2305,0.0537,0.2842,690.0717,0.121834,-399.727464,-399.722015,-399.721071,-399.75674,23.092,-1429.888443066,-1439.8005752301,-1448.098126737,-1327.623928845 -gdb_18936,OC1C2OC3C2OC13,3.79883,2.55487,2.04637,1.4654,54.89,-0.239,0.043,0.282,672.5965,0.108934,-419.609711,-419.604305,-419.603361,-419.638986,22.526,-1368.2683142841,-1377.318876591,-1385.023432093,-1272.740736687 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-gdb_18953,O=CN1C2C3CC2C13,6.6355,1.50905,1.46492,4.0451,67.33,-0.233,0.0194,0.2524,864.3281,0.11953,-362.585554,-362.579369,-362.578425,-362.616015,23.859,-1477.514493639,-1486.965406688,-1495.262958195,-1376.249601255 -gdb_18954,O=CN1C2C3NC2C13,6.82159,1.50944,1.46437,2.6667,63.32,-0.2393,0.0135,0.2528,843.4232,0.107927,-378.617254,-378.611177,-378.610233,-378.647665,23.211,-1348.802357595,-1357.431861363,-1365.136416865,-1253.883463728 -gdb_18955,O=CN1C2C3OC2C13,6.93377,1.51275,1.46397,2.5306,59.15,-0.246,0.0078,0.2539,826.0529,0.094727,-398.493182,-398.487158,-398.486214,-398.523575,22.783,-1283.216999442,-1290.991208443,-1298.10276794,-1195.024374546 -gdb_18956,CCC1C2C3CC2C13,5.88301,1.32193,1.31101,0.0976,79.39,-0.2811,0.0917,0.3728,1040.5366,0.178011,-311.79713,-311.78992,-311.788976,-311.828573,28.53,-1894.875122102,-1908.1268571641,-1919.389388696,-1761.3631697171 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-gdb_18961,CCN1C2C3NC2C13,6.29054,1.39031,1.38068,1.3918,72.16,-0.2142,0.0688,0.2831,966.7197,0.154414,-343.858819,-343.851859,-343.850915,-343.890003,27.256,-1636.377182115,-1648.007433921,-1658.083973443,-1515.457452833 -gdb_18962,CCN1C2C3OC2C13,6.39212,1.39227,1.3787,1.5229,67.97,-0.2235,0.062,0.2855,949.0938,0.141268,-363.735719,-363.72881,-363.727866,-363.766881,26.824,-1571.40176271,-1582.1754647311,-1591.659008248,-1457.205792363 -gdb_18963,COC1C2C3CC2C13,6.26831,1.40751,1.40106,1.02,72.68,-0.2448,0.0941,0.3389,958.8908,0.154164,-347.714489,-347.707508,-347.706564,-347.745809,26.835,-1706.6839179841,-1718.30161961,-1728.378159132,-1586.209720092 -gdb_18964,COC1C2C3CN2C13,6.48129,1.42307,1.41933,1.4047,69.02,-0.2334,0.0713,0.3047,934.7266,0.14243,-363.743162,-363.736274,-363.73533,-363.774422,26.104,-1576.072312197,-1586.859191907,-1596.342735424,-1461.937837732 -gdb_18965,COC1C2C3OC2C13,6.56177,1.4079,1.39792,2.2963,64.41,-0.2314,0.0789,0.3102,920.1917,0.129804,-383.625297,-383.618523,-383.617579,-383.656461,25.657,-1514.381902407,-1524.3517653991,-1533.242312911,-1406.924751211 -gdb_18966,OCC1C2C3CC2C13,6.06544,1.33797,1.3274,1.3111,72.32,-0.2612,0.0766,0.3378,981.054,0.154571,-347.716972,-347.709981,-347.709037,-347.748285,27.246,-1708.242022831,-1719.8534493671,-1729.929988889,-1587.7634323761 -gdb_18967,OCC1C2C3CC2N13,5.8714,1.4553,1.41441,2.7092,68.41,-0.2393,0.0751,0.3144,918.5586,0.143325,-363.752432,-363.745757,-363.744812,-363.783367,26.193,-1581.8893206271,-1592.809859754,-1602.292775762,-1467.5509057371 -gdb_18968,OCC1C2C3CN2C13,6.20762,1.36626,1.35432,2.822,68.65,-0.2294,0.0694,0.2988,951.0287,0.142896,-363.747669,-363.740786,-363.739842,-363.778899,26.463,-1578.90049526,-1589.6905125151,-1599.174056032,-1464.7471955251 -gdb_18969,OCC1C2C3OC2C13,6.31338,1.34393,1.32595,2.5312,64.07,-0.2312,0.0689,0.3001,939.9659,0.130197,-383.628872,-383.622076,-383.621132,-383.660053,26.061,-1516.6252470821,-1526.581304876,-1535.471852388,-1409.178763539 -gdb_18970,C1C2C3CC=CC2C13,4.33752,2.24187,1.80534,0.2318,76.4,-0.229,0.0198,0.2488,779.2906,0.157502,-310.634851,-310.62912,-310.628176,-310.664237,24.692,-1793.3862090051,-1805.7889243901,-1815.865463912,-1671.9544323791 -gdb_18971,C1C2C3OC=NC2C13,4.69347,2.40387,1.95858,1.8857,63.79,-0.2491,0.0126,0.2618,694.8342,0.122673,-362.627565,-362.622328,-362.621384,-362.656603,21.891,-1503.8767742381,-1513.922565819,-1522.220117326,-1401.718936547 -gdb_18972,C1C=CC2C3OC2C13,4.46154,2.24887,1.79746,2.0569,68.44,-0.2324,0.0075,0.2399,746.2756,0.132936,-346.546134,-346.540524,-346.53958,-346.57549,23.652,-1601.382260203,-1612.0831711801,-1620.973718692,-1493.0465964071 -gdb_18973,N1C2C3OC=NC2C13,4.77117,2.40969,1.95333,2.1816,60.28,-0.2468,0.0052,0.252,677.2938,0.111161,-378.659553,-378.654419,-378.653474,-378.688557,21.167,-1375.345360786,-1384.566605541,-1392.270533534,-1279.543561756 -gdb_18974,O1C2C3OC=NC2C13,4.83022,2.41407,1.94961,1.1942,56.16,-0.2421,-0.0021,0.24,662.7463,0.098013,-398.534746,-398.529635,-398.52869,-398.56376,20.797,-1309.298783518,-1317.645908236,-1324.756840224,-1220.240823711 -gdb_18975,C1C2C3CCCC2C13,3.99497,2.13247,1.74207,0.2265,78.17,-0.2795,0.0906,0.3701,831.6364,0.181448,-311.840567,-311.834465,-311.833521,-311.87036,26.115,-1922.1322305351,-1936.0792455691,-1947.341777101,-1787.5848883001 -gdb_18976,C1C2C3CCOC2C13,4.17553,2.22831,1.82348,1.33,70.91,-0.2368,0.0957,0.3325,777.1143,0.157477,-347.761861,-347.756027,-347.755083,-347.791441,24.64,-1736.4102743321,-1748.7477287811,-1758.824268303,-1614.8442107801 -gdb_18977,C1C2C3COCC2C13,4.28523,2.16124,1.79277,1.2545,71.3,-0.2431,0.0978,0.3409,783.0467,0.157336,-347.757669,-347.751774,-347.750829,-347.78738,24.519,-1733.7797566041,-1746.0789330041,-1756.154845017,-1612.295896731 -gdb_18978,C1C2C3COCC2N13,4.3786,2.21374,1.82697,2.3585,67.95,-0.2294,0.0831,0.3125,759.1848,0.145409,-363.782397,-363.776451,-363.775507,-363.81236,23.895,-1600.6926278121,-1612.0706210001,-1621.554164517,-1485.7442741741 -gdb_18979,C1C2C3OCCN2C13,4.27375,2.30639,1.87375,0.3428,67.76,-0.213,0.0916,0.3046,747.8758,0.145201,-363.787662,-363.78189,-363.780946,-363.817182,24.162,-1603.9964626971,-1615.483642451,-1624.967185968,-1488.770122572 -gdb_18980,C1C2C3OCOC2C13,4.39802,2.32586,1.91677,1.5018,63.25,-0.2484,0.1025,0.3508,722.6149,0.133694,-383.687635,-383.682124,-383.68118,-383.716944,23.021,-1553.4995584491,-1564.261965308,-1573.15251282,-1444.878378058 -gdb_18981,C1CC2C3OC2C3C1,4.09713,2.1377,1.73393,2.2176,70.27,-0.2286,0.0721,0.3007,798.3166,0.156909,-347.752117,-347.746121,-347.745177,-347.7819,25.098,-1730.295826636,-1742.5316246271,-1752.608164149,-1608.8571474111 -gdb_18982,C1CC2C3OC2C3O1,4.2784,2.23744,1.81571,2.1442,63.18,-0.2355,0.0687,0.3042,744.0254,0.132896,-383.671733,-383.66601,-383.665066,-383.701303,23.579,-1543.5209103311,-1554.1502852821,-1563.040832794,-1435.063509789 -gdb_18983,C1OC2C3NC2C3O1,4.46032,2.33417,1.91331,1.2814,59.71,-0.2444,0.0753,0.3197,704.4649,0.122161,-399.719784,-399.714365,-399.713421,-399.74907,22.315,-1425.069173946,-1435.00013138,-1443.297682887,-1322.810934815 -gdb_18984,C1OC2C3OC2C3O1,4.50429,2.34004,1.91069,0.9945,55.73,-0.246,0.0606,0.3067,689.5261,0.109028,-419.595377,-419.589981,-419.589037,-419.624672,21.938,-1359.273600278,-1368.330437675,-1376.034993177,-1263.758572861 -gdb_18985,C1OCC2C3OC2C13,4.4074,2.16481,1.78374,1.0965,63.49,-0.2373,0.0724,0.3097,749.9091,0.132812,-383.667676,-383.661902,-383.660958,-383.697353,23.495,-1540.975106318,-1551.57247831,-1560.463025822,-1432.5848492391 -gdb_18986,C1CC2C1C1CCC21,3.58358,2.05731,1.94567,0.1249,76.65,-0.2446,0.0765,0.3211,821.2817,0.179837,-311.819102,-311.812577,-311.811633,-311.849797,27.119,-1908.66274985,-1922.344328577,-1933.606860109,-1774.6814207331 -gdb_18987,C1CC2C1C1COC21,3.70169,2.15758,2.03982,1.6764,69.55,-0.2399,0.0665,0.3064,767.5698,0.156185,-347.74423,-347.737987,-347.737043,-347.774709,25.304,-1725.3466631531,-1737.427466421,-1747.504005943,-1604.344730192 -gdb_18988,C1CN2C1C1OCC21,3.83367,2.22843,2.09687,0.349,66.37,-0.2107,0.0546,0.2654,737.7456,0.144606,-363.779641,-363.773568,-363.772624,-363.809936,24.343,-1598.9632130081,-1610.2615125531,-1619.74505607,-1484.223192358 -gdb_18989,C1OC2C1C1COC21,3.89531,2.20836,2.08781,3.154,62.65,-0.2364,0.0451,0.2814,725.1354,0.132203,-383.661123,-383.655083,-383.654139,-383.691825,23.552,-1536.863039841,-1547.2934944391,-1556.184041951,-1429.1159794871 -gdb_18990,C1OC2C1C1OCC21,3.84111,2.26605,2.15622,1.9906,62.51,-0.2438,0.0597,0.3034,712.8647,0.132629,-383.668099,-383.662253,-383.661309,-383.697955,23.458,-1541.240542625,-1551.792733969,-1560.683281481,-1432.9626096571 -gdb_18991,C1CC2C3CC(C3)C12,4.00311,2.11884,1.95504,0.1172,77.17,-0.2735,0.0896,0.3631,798.355,0.181437,-311.846278,-311.840344,-311.8394,-311.875861,25.961,-1925.715934434,-1939.7683709801,-1951.030902512,-1791.036815309 -gdb_18992,C1CC2C3CC(O3)C12,4.2043,2.19362,2.02144,1.6418,69.94,-0.2435,0.0884,0.3319,753.4161,0.157034,-347.770318,-347.76446,-347.763516,-347.799973,24.74,-1741.717117945,-1754.0395121781,-1764.1160517,-1620.1981175681 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-gdb_19009,CC1=CC2C3CC2C13,5.14743,1.78921,1.58761,0.3013,77.33,-0.2087,0.0164,0.2251,866.584,0.155386,-310.620142,-310.613702,-310.612758,-310.650329,26.449,-1784.156179124,-1796.113990628,-1806.19053015,-1663.227037207 -gdb_19010,CC1=CC2C3CN2C13,5.26682,1.83313,1.62755,1.6932,73.58,-0.2096,0.0025,0.2121,838.5183,0.143737,-326.648852,-326.642506,-326.641561,-326.678993,25.696,-1653.56779117,-1664.6954082671,-1674.178324275,-1538.987157806 -gdb_19011,CC1=CC2C3OC2C13,5.3511,1.78826,1.57887,2.0812,69.26,-0.2227,0.0016,0.2243,832.398,0.130663,-346.529864,-346.523536,-346.522592,-346.560026,25.48,-1591.172688773,-1601.423048288,-1610.3135958,-1483.3427972311 -gdb_19012,CC1CC2C3CC2C13,4.39207,1.86093,1.65036,0.1669,78.38,-0.2853,0.0961,0.3814,875.2356,0.179935,-311.840885,-311.834316,-311.833372,-311.87124,27.29,-1922.331778397,-1935.9857467281,-1947.24827826,-1788.13709622 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-gdb_19017,OC1CC2C3CC2C13,4.47204,1.91588,1.69245,1.3697,71.31,-0.2585,0.0796,0.3381,820.5405,0.156416,-347.764975,-347.758658,-347.757714,-347.795154,26.056,-1738.364337358,-1750.3987049601,-1760.475244482,-1617.1741516971 -gdb_19018,OC1CC2C3OC2C13,4.60686,1.91917,1.68785,3.0426,63.35,-0.2282,0.0677,0.2959,785.8894,0.131864,-383.673617,-383.667439,-383.666494,-383.703768,24.998,-1544.703137287,-1555.0469956431,-1563.936915646,-1436.610319474 -gdb_19019,CC1C2C1C1CCC21,4.31884,1.5943,1.58836,0.1481,77.92,-0.2299,0.0878,0.3177,935.5881,0.178604,-311.8185,-311.811458,-311.810514,-311.849228,28.87,-1908.284989432,-1921.6421460061,-1932.904677538,-1774.324368112 -gdb_19020,CC1C2C1C1OCC21,4.54291,1.64239,1.62951,1.7802,70.68,-0.2426,0.0676,0.3102,884.8099,0.154888,-347.741904,-347.735144,-347.734199,-347.772473,27.089,-1723.887077219,-1735.6434583341,-1745.719370347,-1602.9416200681 -gdb_19021,CC1C2C3OCC3N12,3.32497,2.36835,1.96647,0.1591,66.85,-0.2266,0.046,0.2726,762.1355,0.143435,-363.767943,-363.761398,-363.760453,-363.798214,26.246,-1591.6226127261,-1602.624728023,-1612.107644031,-1476.86753186 -gdb_19022,CN1C2C1C1OCC21,4.59307,1.73961,1.73046,2.6747,68.1,-0.2187,0.0633,0.282,838.075,0.142752,-363.77012,-363.763525,-363.762581,-363.800521,26.278,-1592.988699819,-1603.9594396661,-1613.442983183,-1478.315195123 -gdb_19023,OC1C2C1C1CCC21,4.40088,1.60855,1.60309,1.6158,70.3,-0.2355,0.072,0.3075,883.2891,0.154664,-347.736478,-347.729545,-347.7286,-347.767197,27.963,-1720.482213385,-1732.130035443,-1742.205947456,-1599.6308825841 -gdb_19024,OC1C2C1C1OCC21,4.66465,1.66031,1.64855,0.8307,63.15,-0.242,0.0624,0.3043,831.4035,0.131111,-383.661433,-383.654947,-383.654003,-383.691756,25.962,-1537.057567631,-1547.208153215,-1556.098700727,-1429.072681366 -gdb_19025,O=C1C=C2CC3C2C13,4.75633,2.12595,1.78837,4.0067,69.84,-0.2342,-0.0729,0.1613,730.0991,0.108063,-345.326505,-345.320823,-345.319879,-345.356069,23.133,-1463.905705956,-1472.784330797,-1480.488886299,-1369.071525804 -gdb_19026,O=C1C=C2CC3C2N13,4.73512,2.24955,1.89067,4.4735,65.64,-0.2404,-0.0895,0.1508,693.487,0.09575,-361.357809,-361.352175,-361.351231,-361.387344,22.63,-1334.945076348,-1342.964641368,-1350.076200865,-1246.4700724021 -gdb_19027,O=C1C=C2CN3C2C13,4.85997,2.16244,1.82361,3.165,66.55,-0.2394,-0.084,0.1555,705.7404,0.096175,-361.357259,-361.351633,-361.350688,-361.386794,22.491,-1334.5999463981,-1342.62453149,-1349.735463478,-1246.1249424521 -gdb_19028,O=C1C=C2NC3C2C13,4.87687,2.14705,1.80746,4.344,66.24,-0.2404,-0.0854,0.155,708.0049,0.096005,-361.344887,-361.339254,-361.33831,-361.374421,22.737,-1326.8364050501,-1334.856597579,-1341.968157076,-1238.360773595 -gdb_19029,N=C1OC2CC3C2C13,4.3092,2.23056,1.90294,3.3182,65.41,-0.2496,0.0255,0.2751,727.8423,0.121895,-362.649788,-362.644176,-362.643232,-362.679319,23.113,-1517.821906745,-1527.632382451,-1535.929933958,-1415.973430991 -gdb_19030,N=C1OC2CC3C2N13,4.30169,2.3606,2.02423,4.145,61.58,-0.261,0.0226,0.2836,690.3513,0.109842,-378.687037,-378.681561,-378.680617,-378.716496,22.201,-1392.591818142,-1401.598454819,-1409.303010321,-1297.075535707 -gdb_19031,N=C1OC2CN3C2C13,4.40043,2.28395,1.93855,3.0154,62.06,-0.2498,0.0058,0.2556,702.75,0.110023,-378.682095,-378.676583,-378.675639,-378.711569,22.304,-1389.490668664,-1398.474715017,-1406.179270519,-1293.983798864 -gdb_19032,O=C1CC2CC3C1N23,4.13964,2.18561,1.86214,2.6566,64.05,-0.2452,-0.023,0.2223,735.9862,0.121184,-362.649267,-362.643467,-362.642523,-362.679065,23.359,-1517.4949745561,-1527.18747857,-1535.485030077,-1415.814043705 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-gdb_19117,C12C3C4C1C1C2C3N41,3.45519,3.44518,3.44502,1.8198,64.99,-0.2075,0.0492,0.2566,568.513,0.122191,-325.38813,-325.383723,-325.382778,-325.416265,19.808,-1490.305009586,-1500.872261146,-1509.169185144,-1387.8365549401 -gdb_19118,C12C3C4C5C(C1N35)N24,3.56043,3.53728,3.53675,0,61.41,-0.1994,0.0241,0.2235,545.8545,0.110756,-341.426123,-341.421836,-341.420892,-341.4542,18.796,-1365.5417876791,-1375.2951600661,-1382.999715568,-1269.4143114781 -gdb_19119,C#CC1(CC1)C2CC2,2.72034,1.95764,1.38934,0.6663,78.02,-0.235,0.052,0.287,958.8127,0.152667,-310.608045,-310.599971,-310.599026,-310.64032,31.252,-1776.565202751,-1787.497664549,-1797.573576562,-1656.946299626 -gdb_19120,C#CC1(CC1)C1OC1,2.76789,2.00555,1.39784,1.976,70.94,-0.2461,0.047,0.2931,918.8538,0.128748,-346.529656,-346.521831,-346.520887,-346.56182,29.445,-1591.042166901,-1600.3531454431,-1609.243692955,-1484.4685483771 -gdb_19121,C#CC1(CC1)N2CC2,2.71627,2.12142,1.46578,0.5591,75.36,-0.2405,0.0413,0.2818,908.9264,0.140835,-326.64286,-326.634998,-326.634054,-326.674831,30.254,-1649.807757242,-1659.9840706951,-1669.467614212,-1536.375465348 -gdb_19122,C#CC1(CN1)C1CC1,3.2931,1.76715,1.337,1.0401,74.66,-0.2381,0.0371,0.2752,952.4838,0.141684,-326.65004,-326.64217,-326.641226,-326.682155,30.146,-1654.313271862,-1664.4845652431,-1673.96810876,-1540.9713412641 -gdb_19123,C#CC1(CN1)C1CN1,2.80147,2.01286,1.40985,2.3975,71.14,-0.2405,0.0232,0.2637,909.3929,0.130432,-342.689208,-342.68146,-342.680516,-342.721288,29.191,-1530.28737303,-1539.6460422561,-1548.536589768,-1423.3008535841 -gdb_19124,C#CC1(CN1)C1CO1,3.31798,1.79985,1.34257,2.612,67.52,-0.244,0.0281,0.272,913.3989,0.117594,-362.569656,-362.561992,-362.561048,-362.601751,28.435,-1467.538355557,-1476.061182795,-1484.358734302,-1367.298812879 -gdb_19125,C#CC1(CO1)C1CC1,3.35312,1.79032,1.35038,1.6254,70.68,-0.2599,0.0253,0.2851,931.8485,0.128728,-346.529839,-346.522062,-346.521118,-346.561918,29.405,-1591.157001048,-1600.4981000221,-1609.388647534,-1484.530044259 -gdb_19126,C#CC1(CO1)C1CN1,3.42999,1.80163,1.36471,2.0887,67.03,-0.2486,0.0155,0.2641,906.2509,0.117689,-362.568624,-362.561017,-362.560073,-362.600631,28.326,-1466.8907662691,-1475.44936152,-1483.746913027,-1366.5960027991 -gdb_19127,C#CC1(CO1)C1CO1,3.36234,1.80665,1.34644,2.7685,63.48,-0.2653,0.0161,0.2815,897.7851,0.10469,-382.448813,-382.441248,-382.440303,-382.480883,27.678,-1403.979223965,-1411.67562185,-1419.379549843,-1310.461557695 -gdb_19128,C1CC1C2(CC2)C#N,2.79128,1.95114,1.40404,3.9977,72.7,-0.267,0.0329,0.2999,934.6755,0.142454,-326.716417,-326.708671,-326.707727,-326.748681,29.074,-1695.965436755,-1706.214541252,-1715.698084769,-1582.717004998 -gdb_19129,N#CC1(CC1)C1NC1,3.30242,1.75785,1.33889,3.7874,69.16,-0.2666,0.0326,0.2992,929.8657,0.131562,-342.758653,-342.751132,-342.750188,-342.790686,27.96,-1573.864735535,-1583.365849304,-1592.256396816,-1466.848723166 -gdb_19130,N#CC1(CC1)C1OC1,2.83844,2.0041,1.41377,4.4555,65.7,-0.2801,0.0268,0.3068,894.0629,0.11854,-362.637033,-362.629556,-362.628612,-362.669095,27.277,-1509.81802945,-1518.458200871,-1526.755752378,-1409.557778975 -gdb_19131,C1CC1(C#N)N2CC2,2.78362,2.11597,1.48238,2.8454,70.1,-0.2593,0.0224,0.2817,884.8606,0.130576,-342.750418,-342.742872,-342.741928,-342.78234,28.144,-1568.69719892,-1578.182624964,-1587.073172476,-1461.611533052 -gdb_19132,N#CC1(CN1)C1CC1,3.31419,1.77776,1.3455,2.9201,69.39,-0.2686,0.0157,0.2842,928.3706,0.131422,-342.756659,-342.74915,-342.748206,-342.788616,28.011,-1572.613482589,-1582.122126466,-1591.012673978,-1465.549779536 -gdb_19133,N#CC1(CN1)C1CN1,2.87591,2.00428,1.42381,2.1712,66.07,-0.2571,0.0013,0.2585,886.2955,0.120028,-358.79422,-358.786797,-358.785853,-358.826218,27.139,-1447.579176794,-1456.252606192,-1464.550157699,-1346.918575577 -gdb_19134,N#CC1(CN1)C1CO1,3.33164,1.8162,1.35337,1.5424,62.33,-0.2735,0.0062,0.2798,888.4617,0.107277,-378.674828,-378.667518,-378.666574,-378.706788,26.336,-1384.930560761,-1392.786345932,-1400.490901434,-1290.983678335 -gdb_19135,N#CC1(CO1)C1CC1,3.37122,1.80168,1.35873,3.9039,65.52,-0.2953,0.0031,0.2984,908.1217,0.118427,-362.634998,-362.627577,-362.626632,-362.666891,27.334,-1508.541048635,-1517.21636056,-1525.513284558,-1408.174749139 -gdb_19136,N#CC1(CO1)C1CN1,3.46015,1.80598,1.37082,4.2262,61.9,-0.2657,-0.0076,0.2581,883.9345,0.107311,-378.672238,-378.664973,-378.664029,-378.70407,26.297,-1383.305312451,-1391.189335527,-1398.893891029,-1289.278108873 -gdb_19137,N#CC1(CO1)C1CO1,3.37439,1.82223,1.3569,2.8863,58.36,-0.2921,-0.0065,0.2856,873.3057,0.094305,-398.552453,-398.545225,-398.54428,-398.584383,25.66,-1320.410085381,-1327.428773546,-1334.539705534,-1233.181941818 -gdb_19138,C1CC1C2(CC2)C=O,3.31588,1.62943,1.31987,2.7752,72.63,-0.2488,-0.0233,0.2256,984.6599,0.152988,-347.787226,-347.779269,-347.778325,-347.819699,29.881,-1752.327040117,-1763.332292959,-1773.408832481,-1632.5763601021 -gdb_19139,O=CC1(CC1)C1NC1,3.33985,1.66617,1.33578,3.9681,69.17,-0.2407,-0.0185,0.2221,956.9032,0.141787,-363.829529,-363.821675,-363.82073,-363.862031,28.927,-1630.268382,-1640.449088016,-1649.932004024,-1516.9132737131 -gdb_19140,O=CC1(CC1)C1OC1,3.34889,1.69331,1.34507,2.9147,65.45,-0.2505,-0.0273,0.2232,933.9885,0.129032,-383.711305,-383.703575,-383.702631,-383.743673,28.117,-1568.352696479,-1577.722660867,-1586.613208379,-1461.651066119 -gdb_19141,C1CC1(C=O)N2CC2,3.36296,1.72631,1.3885,2.2588,69.79,-0.2292,-0.0278,0.2014,934.7353,0.140986,-363.819809,-363.812042,-363.811098,-363.851952,29.021,-1624.1689945201,-1634.404293819,-1643.887837336,-1510.5886105021 -gdb_19142,O=CC1(CN1)C1CC1,3.88169,1.58703,1.32027,2.0791,68.81,-0.2554,-0.0349,0.2204,955.8545,0.1421,-363.833616,-363.825871,-363.824927,-363.865922,28.662,-1632.833011283,-1643.08211578,-1652.565659297,-1519.354911232 -gdb_19143,O=CC1(CN1)C1CN1,3.43952,1.67627,1.34287,0.8576,66.03,-0.2497,-0.046,0.2037,932.2658,0.130827,-379.867856,-379.860303,-379.859359,-379.899945,27.758,-1505.714748099,-1515.195154071,-1524.085701583,-1398.4778525621 -gdb_19144,O=CC1(CN1)C1CO1,3.87041,1.63812,1.33477,2.9424,61.8,-0.2616,-0.0419,0.2196,912.9,0.118036,-399.752589,-399.745053,-399.744109,-399.784912,26.939,-1445.654606691,-1454.257127572,-1462.554679079,-1345.302112393 -gdb_19145,O=CC1(CO1)C1CC1,2.94021,1.94755,1.37162,2.1736,65.21,-0.2561,-0.036,0.2201,914.8589,0.128914,-383.711778,-383.704072,-383.703128,-383.744155,28.17,-1568.649508236,-1578.03453284,-1586.925080352,-1461.953525457 -gdb_19146,O=CC1(CO1)C1CN1,3.02535,1.94082,1.38341,3.4697,61.6,-0.2531,-0.0442,0.2089,891.5617,0.117792,-399.749622,-399.742071,-399.741127,-399.781922,27.144,-1443.792787488,-1452.385895734,-1460.683447241,-1343.4258604831 -gdb_19147,O=CC1(CO1)C1CO1,2.95269,2.03134,1.38888,3.7986,58.17,-0.2629,-0.0437,0.2192,872.3291,0.104818,-419.628801,-419.621307,-419.620363,-419.661092,26.448,-1380.2474610941,-1387.987784609,-1395.692340111,-1286.612450641 -gdb_19148,CCC1(CC1)C2CC2,3.06146,1.53645,1.24346,0.1441,81.85,-0.2425,0.0906,0.3331,1099.8258,0.200265,-313.044068,-313.035321,-313.034377,-313.077554,33.697,-2049.48831963,-2063.5526788471,-2076.001202389,-1903.8874063601 -gdb_19149,CCC1(CC1)C1OC1,3.53982,1.49317,1.21953,1.6268,74.54,-0.2589,0.0864,0.3453,1065.2534,0.176234,-348.968779,-348.960211,-348.959267,-349.002346,31.949,-1865.91056168,-1878.3095120111,-1889.572043543,-1733.475414739 -gdb_19150,CCC1(CC1)N2CC2,3.66041,1.52469,1.26892,0.9144,78.47,-0.2182,0.0887,0.3069,1056.8758,0.188123,-329.079731,-329.071159,-329.070215,-329.112824,32.857,-1923.263001753,-1936.5479947921,-1948.403522329,-1783.7928514131 -gdb_19151,CCC1(CN1)C1CN1,3.16094,1.57118,1.26326,2.9037,74.68,-0.2361,0.0683,0.3044,1047.5082,0.178078,-345.127113,-345.118794,-345.11785,-345.159844,31.681,-1804.391461847,-1816.94603441,-1828.208565942,-1671.0715272161 -gdb_19152,CCC1(CN1)C1CO1,3.69996,1.51794,1.24299,2.4124,71.07,-0.2409,0.0701,0.311,1033.9005,0.165041,-365.012621,-365.004224,-365.00328,-365.045879,30.979,-1744.817639914,-1756.4347140311,-1767.104249558,-1618.5659666591 -gdb_19153,CCC1(CO1)C1CC1,3.89004,1.48426,1.25308,1.6662,74.32,-0.2618,0.0913,0.3531,1053.1394,0.176332,-348.976894,-348.968436,-348.967491,-349.009796,31.949,-1871.0027972151,-1883.4707735361,-1894.732677559,-1738.150356789 -gdb_19154,CCC1(CO1)C1CN1,3.9744,1.49427,1.26694,2.1195,70.58,-0.2431,0.0855,0.3286,1025.469,0.16524,-365.016615,-365.008283,-365.007338,-365.049508,30.94,-1747.3239108601,-1758.9817730621,-1769.65068108,-1620.84319682 -gdb_19155,CCC1(CO1)C1CO1,3.82301,1.54082,1.26609,2.5469,67.32,-0.2571,0.0846,0.3416,1007.4631,0.152258,-384.896532,-384.888268,-384.887323,-384.929465,30.243,-1684.241686108,-1695.053666178,-1705.129578191,-1564.523636561 -gdb_19156,COC1(CC1)C2CC2,3.08687,1.71364,1.35467,1.0842,75.37,-0.225,0.0852,0.3102,1009.1957,0.175928,-348.959617,-348.951081,-348.950137,-348.992788,32.255,-1860.161324222,-1872.580354841,-1883.842886373,-1727.477683717 -gdb_19157,COC1(CC1)C1NC1,2.86518,1.91204,1.39334,1.6987,71.17,-0.2432,0.0768,0.3199,957.8369,0.164954,-365.005503,-364.997155,-364.996211,-365.038186,31.199,-1740.351030852,-1751.99885291,-1762.668388437,-1613.738539922 -gdb_19158,COC1(CC1)C1CO1,3.88265,1.54792,1.29544,1.5545,67.7,-0.236,0.081,0.3171,991.1215,0.151951,-384.882035,-384.873708,-384.872764,-384.915249,30.487,-1675.144688135,-1685.917135138,-1695.99367466,-1555.6029686171 -gdb_19159,C1CC1C2(CC2)CO,3.27802,1.53012,1.26128,1.4159,75.11,-0.2404,0.0735,0.3139,1044.5309,0.17668,-348.967213,-348.958556,-348.957612,-349.001292,32.497,-1864.9278825861,-1877.2709846161,-1888.533516148,-1732.814020253 -gdb_19160,OCC1(CC1)C1NC1,3.22326,1.56711,1.27295,1.9791,71.36,-0.2411,0.0701,0.3112,1018.584,0.165816,-365.010171,-365.001802,-365.000858,-365.043204,31.415,-1743.2802428641,-1754.914887233,-1765.58442276,-1616.887380084 -gdb_19161,OCC1(CC1)C1OC1,3.23448,1.59146,1.28209,0.7657,67.65,-0.2628,0.0674,0.3302,994.7754,0.153067,-384.892884,-384.884639,-384.883695,-384.925739,30.602,-1681.952533276,-1692.776436017,-1702.852975539,-1562.1855380271 -gdb_19162,C1CC1(CO)N2CC2,3.80021,1.53315,1.2835,1.0947,71.21,-0.2232,0.0685,0.2917,1001.5534,0.164714,-365.003407,-364.99508,-364.994136,-365.036047,31.624,-1739.035771988,-1750.696771735,-1761.366307262,-1612.396298171 -gdb_19163,OCC1(CN1)C1CC1,3.90711,1.49124,1.26017,2.6119,71.09,-0.2348,0.0643,0.2991,1015.8056,0.165763,-365.016348,-365.007983,-365.007039,-365.049115,31.359,-1747.156365957,-1758.7935203621,-1769.463055889,-1620.596585783 -gdb_19164,OCC1(CN1)C1CN1,4.14392,1.44217,1.25169,3.6591,67.39,-0.2339,0.057,0.2908,1002.4607,0.154363,-381.052592,-381.044307,-381.043363,-381.085749,30.431,-1621.295630809,-1632.093805681,-1642.170345203,-1501.357953112 -gdb_19165,OCC1(CN1)C1CO1,3.81691,1.53772,1.26578,3.1854,63.86,-0.2446,0.0511,0.2957,975.0317,0.141966,-400.936637,-400.9286,-400.927656,-400.969304,29.505,-1560.8037632091,-1570.8690075691,-1580.352551086,-1447.296170235 -gdb_19166,OCC1(CO1)C1CC1,4.0113,1.50741,1.28271,1.7916,66.98,-0.2602,0.0815,0.3417,990.4078,0.153416,-384.901734,-384.89376,-384.892816,-384.934101,30.174,-1687.505987926,-1698.499945606,-1708.576485128,-1567.432768285 -gdb_19167,OCC1(CO1)C1CN1,4.10369,1.5152,1.29515,1.6043,63.32,-0.2501,0.0699,0.32,964.0368,0.142326,-400.94072,-400.932891,-400.931946,-400.972973,29.185,-1563.3658824561,-1573.561648688,-1583.044564696,-1449.5985007561 -gdb_19168,OCC1(CO1)C1CO1,3.96341,1.56018,1.29532,2.4751,60.06,-0.2636,0.0718,0.3354,946.3487,0.129322,-420.820616,-420.812826,-420.811882,-420.852995,28.519,-1500.270480015,-1509.602166354,-1518.4927138661,-1393.319728582 -gdb_19169,CC1C2C(C)C1C2=O,3.27768,1.83468,1.40066,3.232,72.66,-0.2344,0.015,0.2494,938.4923,0.153196,-347.763512,-347.755427,-347.754483,-347.796218,29.855,-1737.446291691,-1748.3712233811,-1758.447762903,-1617.8418212731 -gdb_19170,CC1C2C(O)C1C2=O,3.53527,1.84888,1.44744,2.8116,65.45,-0.2374,0.0036,0.241,878.7348,0.12982,-383.694039,-383.686574,-383.68563,-383.72537,28.525,-1557.518126085,-1567.0543803581,-1575.94492787,-1450.165768892 -gdb_19171,CC1C2N(C)C1C2=O,3.38537,1.94903,1.4754,2.1332,70.15,-0.2442,0.0041,0.2483,894.8517,0.141213,-363.804544,-363.796901,-363.795957,-363.836079,29.002,-1614.590069635,-1624.90318005,-1634.386723567,-1500.628160145 -gdb_19172,CN1C2C(O)C1C2=O,3.39895,2.01638,1.50594,1.8271,62.4,-0.246,-0.0116,0.2343,837.8297,0.118135,-399.731098,-399.724006,-399.723061,-399.76214,27.23,-1432.168810772,-1441.049945649,-1449.346869647,-1331.012477445 -gdb_19173,OC1C2C(O)C1C2=O,3.89946,1.84903,1.49488,3.2245,57.6,-0.2392,-0.0102,0.2291,819.3691,0.107069,-419.625212,-419.618508,-419.617564,-419.655758,26.424,-1377.995331293,-1386.231386918,-1393.93594242,-1283.265317635 -gdb_19174,CC1C2C(C)C1C2C,3.24271,1.71439,1.32278,0.0337,83.3,-0.2802,0.1006,0.3808,1046.2616,0.200107,-313.015813,-313.006978,-313.006033,-313.049201,33.389,-2031.758052835,-2045.7671912601,-2058.215087293,-1886.095643683 -gdb_19175,CC1C2C(C)C1C2O,3.23931,1.76023,1.341,1.629,75.42,-0.2477,0.0745,0.3222,989.5715,0.176449,-348.943504,-348.934929,-348.933985,-348.976526,32.256,-1850.0502717051,-1862.4448294731,-1873.707361005,-1717.273132359 -gdb_19176,CC1C2C(O)C1C2O,3.41221,1.79192,1.38262,1.4236,68.2,-0.247,0.0697,0.3167,928.2743,0.153238,-384.874804,-384.866875,-384.865931,-384.906399,30.876,-1670.607170556,-1681.629366141,-1691.705905663,-1550.0495139671 -gdb_19177,CC1C2C(O)C1N2C,3.4606,1.79814,1.39088,0.8882,72.75,-0.2144,0.0702,0.2846,955.6271,0.164604,-364.971444,-364.963134,-364.96219,-365.003841,31.529,-1718.9787018211,-1730.6503692211,-1741.319904748,-1592.1867433171 -gdb_19178,CN1C2C(O)C1C2O,3.52902,1.88571,1.44578,2.4807,65.34,-0.2166,0.066,0.2826,883.2357,0.141452,-400.905574,-400.897999,-400.897055,-400.936911,29.535,-1541.311451142,-1551.6666046601,-1561.150148177,-1426.969271198 -gdb_19179,OC1C2C(O)C1C2O,3.75375,1.8129,1.44193,2.982,60.48,-0.2401,0.064,0.3041,863.9937,0.130822,-420.810333,-420.803222,-420.802278,-420.841065,28.584,-1493.8178049681,-1503.575569918,-1512.46611743,-1385.833546212 -gdb_19180,CC1C2C=CC1C2=O,3.72727,1.97535,1.75329,2.534,69.53,-0.2449,0.0033,0.2481,807.6636,0.131069,-346.593786,-346.587064,-346.58612,-346.624324,26.581,-1631.2843190711,-1641.2874400401,-1650.177987552,-1523.6903709131 -gdb_19181,CN1C2C=CC1C2=O,3.00306,2.5283,1.88261,1.5782,66.72,-0.2384,-0.0001,0.2383,755.6838,0.118855,-362.623257,-362.616507,-362.615563,-362.653952,26.067,-1501.173465466,-1510.2698359301,-1518.567387437,-1400.055410188 -gdb_19182,OC1C2C=CC1C2=O,3.81978,2.01941,1.79481,2.1876,62.22,-0.2509,-0.0104,0.2405,755.2202,0.107838,-382.520986,-382.514719,-382.513775,-382.551124,24.973,-1449.2684310221,-1457.779335589,-1465.483891091,-1354.538417364 -gdb_19183,CC1C2C=CC1C2C,3.17223,2.01666,1.64525,0.2884,79.32,-0.2211,0.0178,0.2389,902.4909,0.17804,-311.839964,-311.832532,-311.831588,-311.870946,30.218,-1921.753842608,-1934.8662706721,-1946.128802204,-1787.952608574 -gdb_19184,CC1C2C=CC1C2O,3.16795,2.10548,1.6925,1.2783,72.16,-0.2247,0.0158,0.2405,845.9381,0.154543,-347.768905,-347.761767,-347.760822,-347.799606,28.937,-1740.8304477281,-1752.3496304411,-1762.425542454,-1619.967821765 -gdb_19185,CC1C2C=CC1N2C,4.05461,1.87219,1.71088,0.8547,75.84,-0.2097,0.0044,0.2141,866.2668,0.16619,-327.873376,-327.86613,-327.865186,-327.904136,29.308,-1794.1160019721,-1806.4559664571,-1817.125501984,-1666.5528349071 -gdb_19186,CN1C2C=CC1C2O,3.22455,2.26487,1.78685,2.093,69.17,-0.1942,0.0144,0.2086,800.2323,0.142006,-363.788043,-363.780852,-363.779908,-363.818842,28.569,-1604.235543626,-1614.832288109,-1624.315831626,-1489.811787512 -gdb_19187,OC1C2C=CC1C2O,3.28152,2.14168,1.73591,2.5552,64.72,-0.2369,0.0035,0.2404,792.8859,0.131532,-383.699388,-383.692737,-383.691793,-383.729671,27.219,-1560.8746717261,-1570.9217183251,-1579.812265837,-1452.864685101 -gdb_19188,CC1C2CCC1C2=O,3.42079,1.92703,1.71481,3.0395,71.04,-0.2294,-0.0018,0.2276,850.6981,0.155665,-347.813689,-347.80668,-347.805736,-347.84457,27.679,-1768.9328107841,-1780.532942158,-1790.60948168,-1648.183136441 -gdb_19189,CC1C2COC1C2=O,3.61904,1.96602,1.74116,2.8116,64.3,-0.2265,-0.0199,0.2067,809.3368,0.131158,-383.725057,-383.718211,-383.717267,-383.755891,26.346,-1576.9822002471,-1586.906882591,-1595.797430103,-1469.3179710811 -gdb_19190,CN1C2CCC1C2=O,2.92411,2.3339,1.82245,2.1493,68.69,-0.2362,0.0013,0.2375,807.2747,0.143501,-363.846484,-363.839529,-363.838585,-363.877311,27.101,-1640.907797095,-1651.6526337021,-1661.136177219,-1526.501611233 -gdb_19191,OC1C2CCC1C2=O,3.52741,1.95662,1.75101,2.7374,63.41,-0.2337,-0.0176,0.2162,799.5446,0.131977,-383.737939,-383.731152,-383.730208,-383.768632,26.573,-1585.065771185,-1595.0274765601,-1603.918024072,-1477.3130632501 -gdb_19192,OC1C2COC1C2=O,3.79652,1.99502,1.79295,1.572,56.67,-0.2349,-0.0378,0.197,754.8435,0.107951,-419.649944,-419.6436,-419.642656,-419.680267,24.75,-1393.5148838811,-1401.976842746,-1409.681398248,-1298.644935716 -gdb_19193,CC1C2CCC1C2C,2.99214,1.93955,1.60832,0.123,81.41,-0.279,0.0931,0.372,949.3058,0.202579,-313.068756,-313.061051,-313.060107,-313.100048,31.266,-2064.980261822,-2079.6984854171,-2092.147008959,-1918.0025938061 -gdb_19194,CC1C2CCC1C2O,3.01426,1.98242,1.63087,1.5891,73.71,-0.2424,0.0722,0.3145,897.9359,0.178785,-348.992775,-348.98521,-348.984266,-349.024035,30.256,-1880.968267644,-1893.9966095021,-1905.259141034,-1747.0854574401 -gdb_19195,CC1C2COC1C2C,3.16432,1.97705,1.63518,1.6676,74.29,-0.2323,0.0969,0.3292,904.7566,0.178324,-348.986509,-348.978962,-348.978018,-349.017812,29.86,-1877.03629625,-1890.0759332701,-1901.338464802,-1743.180468933 -gdb_19196,CC1C2COC1C2O,3.15168,2.06039,1.67914,0.8106,66.87,-0.2299,0.068,0.2979,848.5912,0.154843,-384.911103,-384.903884,-384.90294,-384.942059,28.575,-1693.3851197471,-1704.8528467221,-1714.929386244,-1572.426484907 -gdb_19197,CN1C2CCC1C2O,3.02815,2.15595,1.73347,1.6986,71.34,-0.1953,0.0739,0.2692,852.327,0.166714,-365.018993,-365.011595,-365.010651,-365.049977,29.534,-1748.816127262,-1761.06008287,-1771.729618397,-1621.137498541 -gdb_19198,OC1C2CCC1C2O,3.15172,2.03413,1.70017,2.0737,66.7,-0.2464,0.0731,0.3195,838.4001,0.155508,-384.922613,-384.915418,-384.914474,-384.953435,28.859,-1700.6077483371,-1712.0905355281,-1722.16707505,-1579.5650272911 -gdb_19199,OC1C2COC1C2O,3.32189,2.08165,1.73018,1.8534,59.23,-0.24,0.0555,0.2955,793.6491,0.131778,-420.839468,-420.832757,-420.831813,-420.869905,26.934,-1512.1002796831,-1522.109048233,-1530.999595745,-1403.9309057721 -gdb_19200,C1CC2C=CC1C=C2,2.72159,2.64911,2.63345,0.3475,74.37,-0.2264,0.0126,0.239,724.0728,0.158102,-310.68355,-310.677678,-310.676734,-310.712937,25.5,-1823.9452697961,-1836.2595064121,-1846.336045934,-1702.5141206791 -gdb_19201,C1OC2C=CC1C=C2,2.80574,2.79687,2.72451,1.3296,67.46,-0.2278,-0.0058,0.222,678.4632,0.133565,-346.597731,-346.592062,-346.591117,-346.626962,24.216,-1633.759842076,-1644.423730022,-1653.313650025,-1525.345739655 -gdb_19202,C1CC2CCC1C=C2,2.5677,2.50546,2.458,0.1606,77.15,-0.236,0.0289,0.265,779.2412,0.182253,-311.897592,-311.891276,-311.890332,-311.927571,26.783,-1957.91593126,-1971.7286593681,-1982.9911909,-1823.485305699 -gdb_19203,C1CC2OCC1C=C2,2.65392,2.61093,2.56995,1.5082,70.4,-0.2335,0.0153,0.2488,731.5965,0.157889,-347.816037,-347.809937,-347.808993,-347.845849,25.404,-1770.406201916,-1782.576738971,-1792.653278493,-1648.985720452 -gdb_19204,C1OC2COC1C=C2,2.7545,2.71193,2.67684,1.1684,63.68,-0.2445,-0.0001,0.2444,685.622,0.133537,-383.731391,-383.725537,-383.724593,-383.760985,23.999,-1580.956842253,-1591.504013525,-1600.394561037,-1472.5145019271 -gdb_19205,C1OC2OCC1C=C2,2.76627,2.71673,2.68996,2.2208,63.31,-0.2389,0.0054,0.2443,684.0649,0.133825,-383.739249,-383.73344,-383.732496,-383.768844,23.822,-1585.887807975,-1596.463217152,-1605.353764664,-1477.446095158 -gdb_19206,C1CC2CCC1CC2,2.42716,2.3378,2.33759,0.0001,79.14,-0.2763,0.0677,0.344,835.4928,0.205965,-313.107632,-313.100788,-313.099844,-313.138587,28.266,-2089.3753017061,-2104.6338105501,-2117.082334092,-1942.186163157 -gdb_19207,C1CC2CCC1CO2,2.50868,2.46239,2.40727,1.5102,72.47,-0.2321,0.0703,0.3024,786.8025,0.18174,-349.028629,-349.02199,-349.021046,-349.059507,26.862,-1903.4669753301,-1917.0763905221,-1928.338922054,-1769.3444566881 -gdb_19208,C1CC2COC1CO2,2.60714,2.56523,2.49379,1.1405,65.84,-0.2402,0.0766,0.3168,739.0754,0.15765,-384.947598,-384.941271,-384.940327,-384.977961,25.368,-1716.2860607021,-1728.313525705,-1738.390065227,-1594.955313025 -gdb_19209,C1CC2OCC1CO2,2.60904,2.55242,2.5287,2.2488,65.52,-0.2462,0.0731,0.3193,737.7541,0.157832,-384.954945,-384.948587,-384.947643,-384.985722,25.202,-1720.8963693251,-1732.904381549,-1742.980921071,-1599.825410374 -gdb_19210,C1NC2COC1OC2,2.67524,2.60508,2.58577,1.8754,62.2,-0.2216,0.0674,0.289,711.1142,0.146539,-400.991599,-400.985423,-400.984479,-401.021921,24.565,-1595.292912867,-1606.5259514761,-1616.009494993,-1480.313811288 -gdb_19211,C1OC2COC1CO2,2.72458,2.65892,2.59772,1.0308,58.93,-0.2548,0.0819,0.3367,691.8776,0.133721,-420.871693,-420.865663,-420.864719,-420.90183,23.699,-1532.3217572081,-1542.757859387,-1551.648406899,-1423.9641305971 -gdb_19212,C1CC23C1(CC2)CC3,2.60953,2.60914,2.17757,0.0002,77.18,-0.2136,0.0795,0.293,799.5256,0.178374,-311.80701,-311.800051,-311.799107,-311.838003,28.508,-1901.074911022,-1914.4841508431,-1925.746682375,-1767.2805795871 -gdb_19213,C1CC23CCC12CO3,2.76968,2.64815,2.23493,1.7222,69.87,-0.2286,0.0583,0.2869,754.1674,0.154629,-347.727678,-347.721022,-347.720077,-347.758202,26.91,-1714.9601341851,-1726.7817762361,-1736.857688249,-1593.986439129 -gdb_19214,C1CC23COC12CO3,2.85448,2.76218,2.28205,1.352,62.73,-0.2427,0.0349,0.2776,710.7354,0.131019,-383.643026,-383.636739,-383.635794,-383.6731,25.185,-1525.5070094681,-1535.782469343,-1544.672389346,-1417.365873462 -gdb_19215,N=C1C(C#N)C2CN12,3.35976,2.00939,1.48803,2.5563,63.61,-0.2697,-0.0214,0.2483,821.3542,0.096492,-357.605813,-357.59917,-357.598226,-357.636864,24.536,-1329.694708545,-1337.080489475,-1344.192048972,-1241.810818077 -gdb_19216,O=C1C(C#C)C2CN12,3.38169,1.98752,1.48101,3.5336,63.84,-0.2495,-0.0208,0.2286,830.1043,0.094523,-361.400755,-361.39384,-361.392896,-361.431969,25.785,-1361.8940778621,-1369.1098038531,-1376.22136335,-1274.4726615271 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-gdb_19229,CC1C(C#N)C2CN12,3.17342,1.98616,1.56355,2.4673,67.84,-0.2547,0.0182,0.2729,852.0492,0.131243,-342.753627,-342.74628,-342.745335,-342.785168,27.466,-1570.710875301,-1580.3211756361,-1589.211095639,-1463.386128504 -gdb_19230,CC1C2CC2C1C#C,3.00993,1.9742,1.52424,0.8255,76.73,-0.2524,0.0488,0.3012,903.024,0.153094,-310.608085,-310.600225,-310.599281,-310.639904,30.469,-1776.590303111,-1787.6570518351,-1797.733591357,-1656.685255882 -gdb_19231,CC1C2CC2C1C#N,3.01618,2.00854,1.54324,4.2009,71.41,-0.2792,0.0285,0.3078,876.0263,0.142923,-326.71705,-326.709565,-326.708621,-326.748696,28.322,-1696.362649952,-1706.7755342981,-1716.259077815,-1582.7264176331 -gdb_19232,CC1C2CN2C1C#C,2.99904,2.07326,1.56069,1.7393,73.22,-0.2339,0.0293,0.2632,871.9133,0.141498,-326.644736,-326.637019,-326.636075,-326.676426,29.536,-1650.9849641261,-1661.2522663841,-1670.735809901,-1537.376342203 -gdb_19233,CC1C2CN2C1C#N,3.0016,2.11405,1.58223,3.912,67.9,-0.256,0.0077,0.2637,845.1259,0.131158,-342.751413,-342.744038,-342.743094,-342.782957,27.496,-1569.321570375,-1578.914300458,-1587.80484797,-1461.9987061051 -gdb_19234,CC1C2NC2C1C#C,3.13774,1.95794,1.52991,2.0775,73.78,-0.2307,0.0498,0.2806,884.913,0.141607,-326.645651,-326.637931,-326.636987,-326.677372,29.691,-1651.559134861,-1661.824554592,-1671.308098109,-1537.969965717 -gdb_19235,CC1C2NC2C1C#N,3.13294,2.00037,1.55145,5.3941,68.46,-0.2487,0.0291,0.2779,856.9511,0.131414,-342.754519,-342.747177,-342.746233,-342.786057,27.553,-1571.270613329,-1580.8840512091,-1589.774598721,-1463.943984005 -gdb_19236,CC1C2OC2C1C#C,3.18993,1.97972,1.54629,1.9564,69.89,-0.2494,0.0421,0.2915,863.5835,0.128791,-346.529918,-346.52229,-346.521346,-346.561635,28.911,-1591.206574259,-1600.641172074,-1609.531719586,-1484.3524592121 -gdb_19237,CC1C2OC2C1C#N,3.18945,2.01967,1.56643,4.9832,64.64,-0.2762,0.0205,0.2967,836.4334,0.118586,-362.637604,-362.630352,-362.629407,-362.669138,26.776,-1510.1763370891,-1518.957698035,-1527.254622033,-1409.584761862 -gdb_19238,CN1C2CC2C1C#N,3.17562,2.08243,1.60549,3.4758,68.42,-0.2297,0.012,0.2417,836.0193,0.13085,-342.744996,-342.737615,-342.736671,-342.776511,27.569,-1565.294845122,-1574.8838101511,-1583.774357663,-1457.953783091 -gdb_19239,NC1C2CN2C1C#N,3.03694,2.14521,1.60725,2.8492,64.67,-0.2469,0.0046,0.2515,817.4554,0.120505,-358.797952,-358.790767,-358.789823,-358.829284,27.005,-1449.921040382,-1458.743816922,-1467.041368429,-1348.842518171 -gdb_19240,NC1C2NC2C1C#N,3.22296,2.01203,1.58117,4.653,65.18,-0.2419,0.0261,0.268,827.6956,0.120904,-358.802771,-358.795676,-358.794732,-358.834054,26.915,-1452.945006253,-1461.824258603,-1470.12181011,-1351.835736101 -gdb_19241,NC1C2OC2C1C#N,3.25814,2.04281,1.5972,4.2818,61.42,-0.251,0.0174,0.2684,807.4727,0.107951,-378.684829,-378.677786,-378.676841,-378.716157,26.224,-1391.20627827,-1399.229608344,-1406.933536337,-1296.862810156 -gdb_19242,OC1C2CC2C1C#C,3.09897,2.05395,1.59161,1.5252,69.46,-0.2549,0.0369,0.2919,843.5877,0.129796,-346.535874,-346.528308,-346.527364,-346.567489,29.039,-1594.944017863,-1604.417521236,-1613.308068748,-1488.0258968981 -gdb_19243,OC1C2CC2C1C#N,3.23954,1.99972,1.58095,4.0424,64.67,-0.2763,0.0209,0.2972,828.5349,0.119431,-362.642952,-362.635753,-362.634809,-362.674418,26.959,-1513.532255221,-1522.346874144,-1530.644425651,-1412.898009382 -gdb_19244,OC1C2CN2C1C#C,3.23158,2.07017,1.61013,1.4297,66.43,-0.2364,0.0197,0.2561,820.244,0.117682,-362.570335,-362.562683,-362.561739,-362.60245,28.322,-1467.964434168,-1476.494791514,-1484.792343021,-1367.73744167 -gdb_19245,OC1C2CN2C1C#N,3.20386,2.10614,1.62061,3.7173,61.36,-0.2591,0.0016,0.2607,798.301,0.107685,-378.676036,-378.668988,-378.668044,-378.707318,26.102,-1385.688591633,-1393.708784162,-1401.413339664,-1291.316258105 -gdb_19246,OC1C2NC2C1C#C,3.31823,1.97734,1.58244,2.8489,66.51,-0.239,0.0451,0.2841,832.5025,0.118589,-362.574611,-362.567372,-362.566427,-362.605957,27.939,-1470.647662652,-1479.437181215,-1487.734105213,-1369.938115733 -gdb_19247,OC1C2NC2C1C#N,3.31903,2.01383,1.60153,5.7601,61.29,-0.2613,0.0238,0.2851,806.106,0.108421,-378.682709,-378.675874,-378.674929,-378.713838,25.741,-1389.87595919,-1398.029811136,-1405.733739129,-1295.407616785 -gdb_19248,OC1C2OC2C1C#C,3.32935,2.02284,1.60368,1.9173,62.7,-0.2495,0.036,0.2855,810.3188,0.10561,-382.456693,-382.449472,-382.448528,-382.48813,27.304,-1408.923994885,-1416.836255866,-1424.540811368,-1315.009115418 -gdb_19249,OC1C2OC2C1C#N,3.33567,2.05382,1.61843,4.9247,57.58,-0.2765,0.0141,0.2906,785.832,0.09543,-398.563441,-398.556631,-398.555687,-398.594647,25.11,-1327.3051542731,-1334.5861412,-1341.697700697,-1239.622694194 -gdb_19250,CC1C(C=O)C2CN12,3.16453,2.00052,1.54983,1.6839,68.02,-0.2348,-0.0262,0.2086,863.1733,0.141269,-363.821916,-363.814151,-363.813206,-363.854595,28.4,-1625.491155983,-1635.7277103,-1645.210626308,-1512.2471167891 -gdb_19251,CC1C2CC2C1C=O,2.81409,2.14906,1.65234,2.6239,71.49,-0.2379,-0.0202,0.2177,863.4848,0.153207,-347.783803,-347.775958,-347.775014,-347.816233,29.194,-1750.17907681,-1761.2546106601,-1771.331150182,-1630.4014139081 -gdb_19252,CC1C2CC2N1C=O,3.47882,1.87549,1.41873,4.0833,70.14,-0.2317,0.0299,0.2616,900.9617,0.142216,-363.851428,-363.843858,-363.842914,-363.88343,28.214,-1644.0102015911,-1654.3691201631,-1663.85266368,-1530.341338804 -gdb_19253,CC1C2CN2C1C=O,3.10795,2.03036,1.52355,1.9125,67.27,-0.2428,-0.032,0.2108,868.4806,0.141311,-363.820545,-363.812843,-363.811899,-363.852721,28.387,-1624.630841144,-1634.906928528,-1644.390472045,-1511.071164923 -gdb_19254,CC1C2NC2C1C=O,3.21791,1.82217,1.42101,4.0093,68.34,-0.227,-0.0203,0.2067,910.9174,0.14185,-363.823259,-363.815561,-363.814617,-363.855738,28.472,-1626.33390057,-1636.61249799,-1646.096041507,-1512.964359576 -gdb_19255,CC1C2OC2C1C=O,3.25785,1.82865,1.42449,3.1129,64.52,-0.2426,-0.0285,0.2141,893.9561,0.128978,-383.706662,-383.699039,-383.698095,-383.739088,27.737,-1565.4391721921,-1574.876280043,-1583.766827555,-1458.773937354 -gdb_19256,CN1C2CC2C1C=O,3.26621,1.82133,1.41141,2.9079,69.11,-0.2182,-0.0337,0.1845,913.6089,0.141221,-363.811661,-363.803949,-363.803005,-363.843944,28.532,-1619.056051188,-1629.325863482,-1638.809406999,-1505.56351843 -gdb_19257,OC1C2CC2C1C=O,2.95491,2.23621,1.75491,3.2065,64.04,-0.2505,-0.0388,0.2117,798.4748,0.130635,-383.714898,-383.707808,-383.706864,-383.746065,27.173,-1570.6073363161,-1580.378906464,-1589.269453976,-1463.152067647 -gdb_19258,OC1C2CN2C1C=O,2.97647,2.31379,1.77321,1.4288,60.67,-0.2556,-0.0571,0.1985,774.1138,0.118902,-399.7481,-399.741082,-399.740138,-399.779304,26.395,-1442.8377187901,-1451.765289333,-1460.06284084,-1341.7830419211 -gdb_19259,OC1C2NC2C1C=O,3.04548,2.24399,1.75783,4.3712,61.05,-0.2357,-0.0307,0.205,780.7186,0.11867,-399.751242,-399.744139,-399.743195,-399.782615,26.634,-1444.809352068,-1453.683584346,-1461.981135853,-1343.86072422 -gdb_19260,OC1C2OC2C1C=O,3.06811,2.30219,1.79803,3.9814,57.41,-0.2551,-0.0406,0.2145,756.3043,0.105929,-419.634326,-419.627372,-419.626428,-419.665538,25.782,-1383.7144483191,-1391.793626694,-1399.498182196,-1289.402355655 -gdb_19261,CN=C1C(O)C2CN12,3.42844,1.90842,1.40738,3.8198,68.09,-0.2376,0.0042,0.2417,899.785,0.129851,-379.862855,-379.855029,-379.854085,-379.894901,28.676,-1502.5765755901,-1511.885671605,-1520.776219117,-1395.312697166 -gdb_19262,CCC1C2CC2C1=O,3.22451,1.79305,1.31964,3.0938,72.03,-0.2346,-0.0093,0.2253,973.322,0.153616,-347.800415,-347.7926,-347.791655,-347.832718,29.3,-1760.603256318,-1771.6976154381,-1781.773527451,-1640.7458997731 -gdb_19263,CCC1C2CN2C1=O,3.43547,1.77914,1.3457,3.7753,67.73,-0.244,-0.0117,0.2323,945.7127,0.142161,-363.846682,-363.839032,-363.838088,-363.87879,28.337,-1641.032043877,-1651.340761729,-1660.824305246,-1527.429697044 -gdb_19264,CCC1C2NC2C1=O,3.22305,1.83544,1.3392,3.5793,68.58,-0.2339,-0.0181,0.2158,947.4774,0.14187,-363.83372,-363.825982,-363.825038,-363.865988,28.662,-1632.8982722191,-1643.1517692791,-1652.635312796,-1519.3963268261 -gdb_19265,CCC1C2OC2C1=O,3.25292,1.85454,1.35206,2.6991,64.6,-0.2418,-0.0302,0.2116,925.6745,0.129115,-383.714688,-383.707048,-383.706104,-383.746933,27.866,-1570.4755594261,-1579.901999624,-1588.792547136,-1463.6967454591 -gdb_19266,CCC1N2CC2C1=O,3.29983,1.74695,1.29258,2.1524,68.88,-0.2414,-0.0224,0.2189,969.0649,0.141798,-363.836305,-363.828625,-363.827681,-363.868536,28.449,-1634.520382984,-1644.810275566,-1654.293819083,-1520.995219758 -gdb_19267,CCN1C2CC2C1=O,2.93268,2.03787,1.47081,3.6852,68.98,-0.2314,0.0176,0.249,903.697,0.142276,-363.856474,-363.848793,-363.847849,-363.888923,28.353,-1647.176612005,-1657.465877078,-1666.949420595,-1533.788245741 -gdb_19268,CNC1C2NC2C1=O,3.27089,1.80367,1.32038,4.3511,65.87,-0.2195,-0.0209,0.1986,940.1193,0.130658,-379.869811,-379.862178,-379.861234,-379.902021,27.951,-1506.941528194,-1516.371733446,-1525.262280958,-1399.780561246 -gdb_19269,CNC1C2OC2C1=O,3.34191,1.80578,1.3295,3.2936,62.04,-0.2256,-0.0331,0.1925,921.4942,0.117847,-399.749789,-399.742238,-399.741294,-399.781997,27.189,-1443.8975814911,-1452.490689737,-1460.788241244,-1343.472923658 -gdb_19270,COC1C2CC2C1=O,3.20825,1.96571,1.39997,2.2852,65.64,-0.2239,-0.0166,0.2073,901.4625,0.129638,-383.714213,-383.706576,-383.705632,-383.746467,27.687,-1570.177492651,-1579.605815376,-1588.496362888,-1463.404326265 -gdb_19271,COC1C2CN2C1=N,3.39472,1.89854,1.39491,3.296,66.24,-0.2369,-0.001,0.2359,903.8174,0.1303,-379.857087,-379.849482,-379.848538,-379.889421,27.586,-1498.957103678,-1508.404879182,-1517.295426694,-1391.873947846 -gdb_19272,COC1C2CN2C1=O,3.44173,1.92977,1.42209,2.9144,61.39,-0.2368,-0.0204,0.2164,877.4942,0.118078,-399.758416,-399.750924,-399.74998,-399.790536,26.776,-1449.3111016341,-1457.941232911,-1466.238784418,-1348.8312230091 -gdb_19273,COC1C2NC2C1=O,3.29094,1.94409,1.38808,3.1268,62.28,-0.2242,-0.0261,0.1981,890.4656,0.11771,-399.742623,-399.735042,-399.734098,-399.774923,27.091,-1439.400851997,-1447.9751349731,-1456.27268648,-1339.033924992 -gdb_19274,COC1C2OC2C1=O,3.33163,1.96163,1.40131,2.6129,58.33,-0.2324,-0.0379,0.1945,869.3372,0.104977,-419.622903,-419.615426,-419.614482,-419.655171,26.276,-1376.5464130121,-1384.29740418,-1392.001959682,-1282.8969698521 -gdb_19275,OCC1C2CC2C1=O,3.39202,1.83676,1.36559,3.7833,64.62,-0.2478,-0.0227,0.2251,904.4117,0.130673,-383.72203,-383.71468,-383.713736,-383.753784,27.61,-1575.0827305041,-1584.6911483121,-1593.581695824,-1467.9958096181 -gdb_19276,OCC1C2CN2C1=O,3.58525,1.83288,1.39367,3.4733,60.44,-0.2537,-0.0238,0.2298,876.5842,0.11914,-399.76768,-399.760466,-399.759522,-399.799337,26.671,-1455.12434501,-1463.9289237891,-1472.226475296,-1354.353929718 -gdb_19277,OCC1C2NC2C1=O,3.38358,1.86974,1.3778,4.3749,61.14,-0.2444,-0.0303,0.2141,882.8979,0.118807,-399.754974,-399.747641,-399.746697,-399.786815,27.093,-1447.151215656,-1455.881120864,-1464.178672371,-1346.49626202 -gdb_19278,OCC1C2OC2C1=O,3.41453,1.88948,1.39084,3.0758,57.27,-0.254,-0.0422,0.2117,861.5811,0.106052,-419.635464,-419.628232,-419.627288,-419.667277,26.286,-1384.4285535611,-1392.333284434,-1400.037839936,-1290.4935938061 -gdb_19279,OCC1N2CC2C1=O,3.36482,1.75686,1.2992,2.6311,61.63,-0.2505,-0.0314,0.2191,917.0134,0.118514,-399.756113,-399.748759,-399.747815,-399.788077,27.03,-1447.8659484071,-1456.5826759261,-1464.880227433,-1347.288178378 -gdb_19280,CC1C(CO)C2CN12,3.31987,1.71883,1.37155,2.5581,70.37,-0.2268,0.0688,0.2956,957.7297,0.165609,-365.007524,-364.999347,-364.998403,-365.03988,30.844,-1741.619226541,-1753.3743526381,-1764.043888165,-1614.801540168 -gdb_19281,CC1C2CC2C1CO,3.18968,1.71772,1.35671,1.1172,74.09,-0.2504,0.0752,0.3256,982.9183,0.177215,-348.969269,-348.960969,-348.960025,-349.001642,31.727,-1866.21804109,-1878.785163833,-1890.047695365,-1733.0336484031 -gdb_19282,CC1C2CN2C1CO,3.08637,1.77425,1.36344,2.5435,70.16,-0.2385,0.0674,0.3059,965.5232,0.165981,-365.008283,-365.000221,-364.999277,-365.040589,30.598,-1742.095505872,-1753.9227955041,-1764.592331031,-1615.2464440491 -gdb_19283,CC1C2NC2C1CO,3.24024,1.75422,1.38443,1.3861,70.86,-0.2253,0.0789,0.3042,953.3225,0.165757,-365.00949,-365.001308,-365.000364,-365.041814,30.956,-1742.8529092351,-1754.604897787,-1765.274433314,-1616.015142574 -gdb_19284,CC1C2OC2C1CO,3.28611,1.77151,1.39541,0.8606,66.95,-0.2497,0.0722,0.3219,931.6315,0.152935,-384.893803,-384.885719,-384.884775,-384.926112,30.179,-1682.529214047,-1693.454145737,-1703.530685259,-1562.419598884 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-gdb_19349,O=CC12NC1C1OC21,4.44475,1.8329,1.53741,3.1593,59.98,-0.2437,-0.0382,0.2054,795.4051,0.094153,-398.498517,-398.492156,-398.491212,-398.529086,24.163,-1286.564759957,-1294.127498425,-1301.239057922,-1198.482576645 -gdb_19350,O=CC12OC1C1CC21,5.55627,1.63104,1.49798,3.9405,62.67,-0.2441,-0.0446,0.1995,834.6494,0.105687,-382.462239,-382.455662,-382.454717,-382.493015,25.029,-1412.4041597991,-1420.7205365761,-1428.424464569,-1318.0744968831 -gdb_19351,O=CC12OC1C1NC21,5.68616,1.63676,1.49827,5.0208,59.27,-0.2378,-0.0472,0.1906,816.4162,0.093798,-398.491058,-398.484565,-398.483621,-398.521818,24.381,-1281.8841703261,-1289.364077606,-1296.475637103,-1193.921841233 -gdb_19352,O=CC12OC1C1OC21,4.59667,1.82514,1.54337,2.7901,55.41,-0.2637,-0.0512,0.2125,781.6903,0.081404,-418.379152,-418.372851,-418.371907,-418.409735,23.478,-1223.933086667,-1230.6449229311,-1237.1634864231,-1142.597252614 -gdb_19353,CCC12CC1C1CC21,3.94538,1.61807,1.43143,0.3684,78.03,-0.2033,0.0844,0.2877,975.972,0.177255,-311.802824,-311.795197,-311.794253,-311.834488,30.424,-1898.448158348,-1911.438222157,-1922.700753689,-1765.0748854521 -gdb_19354,CCC12CC1C1CN21,3.86677,1.73524,1.50314,1.3059,74.8,-0.2165,0.073,0.2896,928.8111,0.165547,-327.844122,-327.836614,-327.83567,-327.875732,29.555,-1775.7588536861,-1787.9344108131,-1798.60394634,-1648.7290692711 -gdb_19355,CCC12CC1C1NC21,4.07137,1.62205,1.44579,1.6514,74.73,-0.2028,0.0793,0.2821,952.3681,0.165671,-327.842951,-327.835456,-327.834512,-327.874553,29.654,-1775.0240406471,-1787.2077553911,-1797.877290918,-1647.9892361601 -gdb_19356,CCC12CC1C1OC21,4.14817,1.62472,1.45268,1.9395,70.66,-0.2257,0.0648,0.2906,933.4171,0.152991,-347.728005,-347.720603,-347.719659,-347.759589,28.885,-1715.165329628,-1726.518849965,-1736.595389487,-1594.8567941121 -gdb_19357,CCC12CC1N1CC21,4.13499,1.60933,1.43717,1.6478,74.52,-0.2166,0.0704,0.287,956.3616,0.165618,-327.841248,-327.833749,-327.832805,-327.8729,29.467,-1773.9553928201,-1786.1365975281,-1796.806133055,-1646.9519637831 -gdb_19358,CCC12CN1C1CC21,3.86808,1.79135,1.53772,1.4815,74.18,-0.2156,0.0764,0.292,912.9446,0.165499,-327.843055,-327.835561,-327.834617,-327.874645,29.584,-1775.089301583,-1787.273643836,-1797.943179363,-1648.046966988 -gdb_19359,CCC12NC1C1CC21,3.9217,1.7032,1.47735,1.8051,74.54,-0.2013,0.082,0.2833,937.3907,0.165744,-327.844603,-327.837135,-327.836191,-327.876177,29.631,-1776.060685515,-1788.261343002,-1798.930878529,-1649.008310776 -gdb_19360,CCC12NC1C1NC21,4.21855,1.63532,1.46359,2.9083,71.49,-0.1971,0.0713,0.2684,930.0108,0.153791,-343.874711,-343.867297,-343.866353,-343.906291,29.012,-1646.349555143,-1657.6949178631,-1667.771457385,-1525.678319425 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-gdb_19685,O=CC1C2CC3C2N13,4.29043,1.96109,1.91107,3.546,64.08,-0.2469,-0.0292,0.2177,749.463,0.119324,-362.592705,-362.586396,-362.585452,-362.623354,24.06,-1482.0018104981,-1491.3749124311,-1499.672463938,-1380.854889806 -gdb_19686,O=CN1C2C3CC1C23,4.91002,1.85931,1.66876,3.9493,65.49,-0.2318,0.0182,0.25,785.8698,0.12017,-362.61579,-362.609658,-362.608714,-362.646129,23.905,-1496.487855763,-1505.9720267891,-1514.269578296,-1395.146407281 -gdb_19687,CCC1C2C3C1CN23,5.10024,1.51104,1.37167,1.8331,74.05,-0.2338,0.0828,0.3166,969.3527,0.166743,-327.859748,-327.852636,-327.851692,-327.891038,27.894,-1785.5643093201,-1797.9883600111,-1808.657895538,-1658.333722025 -gdb_19688,CCC1C2C3CC1C23,4.43869,1.58758,1.47226,0.2332,77.52,-0.2424,0.0866,0.329,955.2551,0.178623,-311.821412,-311.814232,-311.813288,-311.852786,28.727,-1910.11229564,-1923.3828559721,-1934.645387504,-1776.557045134 -gdb_19689,CCC1C2C3CC1N23,4.57658,1.58644,1.46898,1.8246,73.53,-0.2389,0.0729,0.3118,939.3882,0.167291,-327.871438,-327.864353,-327.863409,-327.902832,27.72,-1792.8998895301,-1805.3408829641,-1816.010418491,-1665.734563171 -gdb_19690,CCC1C2C3OC1C23,4.69741,1.61665,1.50721,1.6404,70.08,-0.2294,0.0746,0.304,911.7537,0.154253,-347.736695,-347.729712,-347.728768,-347.767968,27.367,-1720.618382838,-1732.2348294461,-1742.311368968,-1600.1146920231 -gdb_19691,CCC1C2CC3C2N13,4.45313,1.63114,1.52425,1.5983,74.12,-0.2337,0.0937,0.3274,925.2235,0.166828,-327.862112,-327.854993,-327.854049,-327.893518,27.919,-1787.0477405961,-1799.467398724,-1810.136934251,-1659.889944345 -gdb_19692,COC1C2C3C1CN23,5.38391,1.60848,1.46186,2.2238,67.5,-0.2332,0.0805,0.3137,894.3936,0.142879,-363.772473,-363.765617,-363.764673,-363.803554,26.222,-1594.465228496,-1605.272188494,-1614.755732011,-1480.21842992 -gdb_19693,COC1C2C3CC1C23,4.66856,1.69764,1.57712,1.1264,71.08,-0.2409,0.0876,0.3285,880.7928,0.154741,-347.742201,-347.735235,-347.734291,-347.773462,27.039,-1724.0734473921,-1735.700561653,-1745.777101175,-1603.562226469 -gdb_19694,COC1C2C3CC1N23,4.8244,1.69087,1.56875,1.5743,67.24,-0.2458,0.0685,0.3144,867.0925,0.143318,-363.789888,-363.782999,-363.782055,-363.821203,26.085,-1605.3932977311,-1616.179549932,-1625.663093449,-1491.293336261 -gdb_19695,COC1C2C3OC1C23,4.87017,1.74437,1.61137,2.0826,63.7,-0.2311,0.0743,0.3054,837.9876,0.130288,-383.652302,-383.645524,-383.644579,-383.683571,25.651,-1531.3277829521,-1541.2951359081,-1550.185055911,-1423.936520201 -gdb_19696,OCC1C2C3C1CN23,5.20605,1.55466,1.40548,2.3109,67.06,-0.2358,0.0716,0.3074,904.1822,0.143387,-363.780337,-363.773483,-363.772539,-363.811388,26.563,-1599.399959272,-1610.2081742881,-1619.691717805,-1485.134335426 -gdb_19697,OCC1C2C3CC1C23,4.51453,1.56117,1.4616,1.6822,70.44,-0.2413,0.076,0.3173,916.4801,0.155272,-347.741298,-347.734347,-347.733403,-347.772519,27.431,-1723.506806765,-1735.1433336611,-1745.219873183,-1602.970485482 -gdb_19698,OCC1C2C3CC1N23,4.711,1.56911,1.46236,2.8887,66.71,-0.2404,0.0696,0.31,897.9807,0.143769,-363.790703,-363.783792,-363.782848,-363.82204,26.48,-1605.9047175661,-1616.6771645691,-1626.160708086,-1491.8185612941 -gdb_19699,OCC1C2C3CN1C23,4.69222,1.69865,1.5653,2.7512,66.64,-0.2343,0.0652,0.2996,852.5988,0.143777,-363.771065,-363.764342,-363.763397,-363.802106,26.414,-1593.5816958241,-1604.4721145191,-1613.955030527,-1479.3097968881 -gdb_19700,OCC1C2C3OC1C23,4.77068,1.64899,1.52751,2.0115,62.53,-0.2373,0.0559,0.2932,853.9115,0.130917,-383.657258,-383.650471,-383.649527,-383.688568,26.102,-1534.4377175561,-1544.3994229311,-1553.289970443,-1427.072182674 -gdb_19701,OCC1C2CC3C2N13,4.50764,1.67681,1.56522,2.7494,66.66,-0.2468,0.0756,0.3224,861.5042,0.143851,-363.783204,-363.776506,-363.775562,-363.81414,26.331,-1601.1990275751,-1612.1051339951,-1621.588677512,-1486.861240194 -gdb_19702,CC1C2C3C=CC2C13,5.59094,1.77555,1.61638,0.2207,75.81,-0.2166,0.0093,0.226,849.0293,0.155537,-310.613214,-310.606902,-310.605958,-310.643147,26.393,-1779.8087967721,-1791.846929428,-1801.92346895,-1658.720267569 -gdb_19703,CC1C2C3C=CC2N13,5.73284,1.83884,1.67554,1.5551,72.15,-0.2128,-0.0049,0.2079,815.9107,0.143802,-326.643252,-326.637005,-326.636061,-326.673166,25.713,-1650.0537407701,-1661.2434812581,-1670.727024775,-1535.330662863 -gdb_19704,OC1C2C3C=CC2C13,5.69568,1.83024,1.66188,1.3564,68.27,-0.2175,0.0084,0.2259,790.2632,0.132032,-346.539877,-346.533848,-346.532904,-346.56956,25.127,-1597.45593639,-1607.893921096,-1616.784468608,-1489.3254680371 -gdb_19705,CC1C2C3CCC2C13,5.093,1.70275,1.54245,0.0319,78.75,-0.2821,0.1043,0.3864,910.2253,0.179923,-311.840542,-311.833894,-311.83295,-311.870883,27.506,-1922.1165428101,-1935.72093793,-1946.983469462,-1787.913075507 -gdb_19706,CC1C2C3COC2C13,5.42651,1.72527,1.58055,1.5932,71.06,-0.2334,0.1003,0.3336,860.7888,0.155877,-347.760463,-347.754107,-347.753163,-347.790568,25.998,-1735.5330167501,-1747.542911501,-1757.619451023,-1614.2963954231 -gdb_19707,CN1C2C3COC2C13,5.48884,1.81267,1.64312,0.3636,67.89,-0.215,0.0877,0.3027,822.3903,0.143658,-363.783056,-363.776768,-363.775824,-363.813107,25.448,-1601.106156243,-1612.269541353,-1621.75308487,-1486.213023397 -gdb_19708,OC1C2C3CCC2C13,5.20216,1.73105,1.56481,1.6751,70.82,-0.2494,0.0783,0.3277,854.921,0.156419,-347.7672,-347.760817,-347.759872,-347.797319,26.309,-1739.760544883,-1751.753496891,-1761.8294089039,-1618.5327086821 -gdb_19709,OC1C2C3CCN2C13,5.2989,1.80894,1.62555,1.1662,67.65,-0.232,0.0746,0.3066,819.9476,0.14452,-363.797665,-363.791409,-363.790465,-363.827662,25.567,-1610.273435224,-1621.4569006221,-1630.940444139,-1495.346416892 -gdb_19710,OC1C2C3COC2C13,5.52458,1.77538,1.62258,1.7167,63.61,-0.2342,0.0778,0.312,801.6397,0.13236,-383.686082,-383.680011,-383.679067,-383.715942,24.737,-1552.5250369721,-1562.9360387911,-1571.826586303,-1444.24961404 -gdb_19711,C1C2C1C1CC2C=C1,3.44071,2.49886,2.44778,0.2039,73.89,-0.2357,0.0198,0.2556,709.5524,0.157852,-310.649682,-310.644146,-310.643202,-310.678748,24.727,-1802.692794984,-1815.217874624,-1825.294414146,-1681.060215478 -gdb_19712,C1C2C1C1OC2C=C1,3.59655,2.57318,2.49006,1.5607,65.97,-0.234,0.0085,0.2424,670.5386,0.133619,-346.567746,-346.562385,-346.561441,-346.596739,23.407,-1614.943984711,-1625.8011454291,-1634.691692941,-1506.3805351481 -gdb_19713,C1C2C=CC1C1OC21,4.04859,2.4259,2.24742,1.8327,65.86,-0.2325,0.0049,0.2374,683.5954,0.133837,-346.578898,-346.573582,-346.572638,-346.607866,23.201,-1621.941965079,-1632.8273637021,-1641.717911214,-1513.3628277911 -gdb_19714,N1C2C1C1OC2C=C1,3.63569,2.62803,2.5481,1.7019,62.6,-0.2338,0.0144,0.2482,647.9619,0.121862,-362.605399,-362.600111,-362.599167,-362.634365,22.764,-1489.967409744,-1499.9811983661,-1508.278749873,-1387.764391405 -gdb_19715,N1C2C=CC1C1OC21,4.17619,2.45043,2.28141,3.0815,62.25,-0.2206,-0.0032,0.2173,663.3343,0.122169,-362.611716,-362.606479,-362.605535,-362.640645,22.602,-1493.931384097,-1503.977175678,-1512.274727185,-1391.705147925 -gdb_19716,O1C2C1C1OC2C=C1,3.65203,2.67062,2.59383,0.151,58.46,-0.2395,0.0036,0.2431,628.7976,0.109079,-382.487845,-382.482649,-382.481705,-382.516771,22.034,-1428.472155253,-1437.655121959,-1445.359677461,-1332.981600687 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-gdb_19749,O=C1C2C3CC1CN23,3.7288,2.34078,2.21623,2.5413,63.15,-0.24,-0.0214,0.2187,692.5573,0.122369,-362.670115,-362.664623,-362.663679,-362.699523,22.566,-1530.5772821881,-1540.463058974,-1548.760610481,-1428.6516228271 -gdb_19750,O=C1C2C3CC1OC23,3.77023,2.35325,2.23882,3.0831,59.3,-0.2268,-0.0193,0.2074,676.321,0.109679,-382.545185,-382.539776,-382.538832,-382.574552,22.157,-1464.4535213131,-1473.5028286021,-1481.207384104,-1369.239698216 -gdb_19751,O=C1C2C3OC1OC23,3.95913,2.41862,2.29499,2.866,51.7,-0.2346,-0.0328,0.2018,636.5727,0.085379,-418.459275,-418.454116,-418.453172,-418.488483,20.7,-1274.2109902741,-1281.639441816,-1288.158005308,-1192.012331346 -gdb_19752,CC1C2C3CC1CC23,3.49436,2.14951,2.07532,0.0458,76.52,-0.2583,0.0925,0.3508,802.0954,0.181064,-311.888467,-311.882127,-311.881183,-311.918405,27.068,-1952.189911635,-1965.9875795271,-1977.250111059,-1817.7335582051 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-gdb_19789,CC1C2NC2C2NC12,2.96858,2.58924,1.80715,2.4679,70.36,-0.2213,0.0664,0.2878,796.6285,0.156424,-343.933695,-343.926988,-343.926043,-343.964174,27.225,-1683.362545999,-1695.151557582,-1705.227469595,-1562.000422872 -gdb_19790,CC1C2NC2C2OC12,3.04946,2.6039,1.83239,3.0961,66.43,-0.2384,0.0692,0.3076,775.523,0.143735,-363.818946,-363.812337,-363.811393,-363.849394,26.4,-1623.627454253,-1634.5894089741,-1644.072952491,-1508.98344248 -gdb_19791,CC1C2OC2C2CN12,3.0859,2.63769,1.86968,1.0269,66.41,-0.224,0.0704,0.2944,765.591,0.143543,-363.82008,-363.813521,-363.812576,-363.850425,26.28,-1624.3390494591,-1635.33237963,-1644.815295638,-1509.630404259 -gdb_19792,CC1C2OC2C2OC12,3.12364,2.62582,1.85838,3.106,62.52,-0.2599,0.057,0.3168,754.582,0.130986,-383.702823,-383.696309,-383.695365,-383.733236,25.604,-1563.0301651411,-1573.163180473,-1582.053727985,-1455.101754686 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-gdb_19797,OC1C2NC2C2NC12,2.99224,2.73737,1.88796,3.261,62.56,-0.2238,0.0592,0.283,739.4956,0.133409,-379.860373,-379.854111,-379.853167,-379.890454,25.59,-1501.019098252,-1511.309618343,-1520.200165855,-1392.522164643 -gdb_19798,OC1C2NC2C2OC12,3.07118,2.7504,1.91214,3.5908,58.73,-0.2402,0.0589,0.2991,719.5402,0.120648,-399.743741,-399.737562,-399.736618,-399.773811,24.801,-1440.102407059,-1449.556457653,-1457.85400916,-1338.3361349841 -gdb_19799,OC1C2OC2C2OC12,3.15118,2.75745,1.93115,3.2556,54.92,-0.2545,0.0423,0.2968,701.0756,0.107836,-419.625517,-419.619413,-419.618468,-419.655592,24.045,-1378.1867215381,-1386.799282563,-1394.503210556,-1283.161151141 -gdb_19800,N=C1OC2C3CC3C12,4.35194,2.0379,1.85532,2.8272,64.78,-0.2586,0.0222,0.2808,751.8327,0.120549,-362.61425,-362.608287,-362.607342,-362.644173,24.094,-1495.521491903,-1505.11171195,-1513.408635948,-1393.918999677 -gdb_19801,N=C1OC2C3CN3C12,4.38623,2.12189,1.89433,2.5513,61.7,-0.2504,0.0014,0.2518,723.0468,0.108752,-378.647967,-378.642119,-378.641175,-378.677796,23.267,-1368.075041512,-1376.848244841,-1384.552800343,-1272.790937407 -gdb_19802,N=C1OC2C3NC3C12,4.38923,2.10053,1.89278,4.0614,61.65,-0.2427,0.0264,0.2691,726.8905,0.108872,-378.648688,-378.642866,-378.641922,-378.678478,23.36,-1368.527475501,-1377.316994064,-1385.021549566,-1273.218898545 -gdb_19803,N=C1OC2C3OC3C12,4.45363,2.13516,1.92023,3.6187,57.82,-0.2645,0.0168,0.2813,705.6279,0.096144,-398.531715,-398.525995,-398.525051,-398.561478,22.542,-1307.3968037391,-1315.361775476,-1322.473334973,-1218.808848173 -gdb_19804,O=C1CC2C1C1CN21,4.15786,2.01457,1.8093,1.2118,63.76,-0.2339,-0.0325,0.2014,758.0921,0.11939,-362.600722,-362.594552,-362.593608,-362.630918,24.586,-1487.0325501511,-1496.492875835,-1504.790427342,-1385.601367882 -gdb_19805,O=C1CC2C3CC3C12,3.98733,2.0138,1.7778,2.9468,67.31,-0.2294,-0.0223,0.2071,782.241,0.131145,-346.565034,-346.558731,-346.557787,-346.595371,25.4,-1613.2421803031,-1623.5082275431,-1632.398775055,-1505.5221028361 -gdb_19806,O=C1CC2C3CC3N12,3.98938,2.22331,1.86222,3.6525,64.01,-0.2399,-0.0067,0.2332,738.7097,0.120176,-362.620539,-362.614495,-362.613551,-362.65055,24.141,-1499.4678960041,-1509.0072878221,-1517.304839329,-1397.92062457 -gdb_19807,O=C1CC2C3CN3C12,4.00734,2.10653,1.82135,3.151,64.12,-0.2357,-0.039,0.1967,751.9057,0.119404,-362.599404,-362.593213,-362.592269,-362.62962,24.583,-1486.205493289,-1495.652641284,-1503.950192791,-1384.7868612 -gdb_19808,O=C1CC2C3NC3C12,4.10153,2.05096,1.81865,4.0909,64.16,-0.222,-0.0148,0.2071,756.1089,0.11962,-362.605335,-362.599166,-362.598222,-362.635574,24.64,-1489.9272491681,-1499.3882023611,-1507.685753868,-1388.5230497861 -gdb_19809,O=C1CC2C3OC3C12,4.17331,2.0755,1.83886,3.7769,60.32,-0.2375,-0.0237,0.2138,735.91,0.106791,-382.48905,-382.482963,-382.482018,-382.519298,23.891,-1429.2283035981,-1437.8521597851,-1445.556087778,-1334.56731593 -gdb_19810,O=C1CN2C3CC3C12,4.16766,2.03999,1.81274,2.2424,63.98,-0.2373,-0.0328,0.2045,757.2472,0.119473,-362.59907,-362.592939,-362.591995,-362.629246,24.417,-1485.995905283,-1495.480703818,-1503.778255325,-1384.552172834 -gdb_19811,O=C1NC2C3CC3C12,4.21406,2.04456,1.83102,3.776,63.78,-0.2359,0.0257,0.2616,752.2504,0.120725,-362.637346,-362.631275,-362.630331,-362.66736,24.455,-1510.014439767,-1519.5368888421,-1527.834440349,-1408.46905086 -gdb_19812,O=C1NC2C3CN3C12,4.2478,2.13345,1.87122,3.9656,60.68,-0.2444,0.0061,0.2505,723.0815,0.108965,-378.671373,-378.665425,-378.664481,-378.701284,23.598,-1382.762517166,-1391.472969595,-1399.177525097,-1287.529868799 -gdb_19813,O=C1NC2C3NC3C12,4.25071,2.11548,1.88316,4.8371,60.57,-0.2299,0.0264,0.2564,724.2614,0.109183,-378.674239,-378.668331,-378.667387,-378.704083,23.661,-1384.56095796,-1393.2965107491,-1401.001066251,-1289.28626649 -gdb_19814,O=C1NC2C3OC3C12,4.31467,2.1478,1.90729,4.4204,56.81,-0.2464,0.0174,0.2638,703.7946,0.096422,-398.557464,-398.551654,-398.550709,-398.587283,22.87,-1323.55453298,-1331.463028907,-1338.573960895,-1235.001717918 -gdb_19815,O=C1OC2C3CC3C12,4.38448,2.0488,1.8668,4.2555,59.57,-0.2584,0.0041,0.2625,732.2021,0.108565,-382.518384,-382.512577,-382.511632,-382.548238,23.064,-1447.6356526041,-1456.435211311,-1464.139139304,-1352.72742639 -gdb_19816,O=C1OC2C3CN3C12,4.42003,2.13262,1.90597,3.3543,56.53,-0.261,-0.0167,0.2443,703.9213,0.096736,-398.551188,-398.545486,-398.544542,-398.580967,22.256,-1319.6162864961,-1327.592553395,-1334.704112892,-1231.038371074 -gdb_19817,O=C1OC2C3NC3C12,4.41189,2.12184,1.90935,5.5755,56.47,-0.2474,0.0094,0.2568,706.1096,0.096867,-398.553233,-398.547567,-398.546623,-398.582957,22.337,-1320.899542401,-1328.898399624,-1336.009959121,-1232.287113984 -gdb_19818,O=C1OC2C3OC3C12,4.48763,2.15115,1.93495,5.1366,52.69,-0.2713,-0.001,0.2703,685.7719,0.084139,-418.435579,-418.430014,-418.42907,-418.465277,21.517,-1259.3415370101,-1266.515219898,-1273.03378339,-1177.450357492 -gdb_19819,CC1CC2C3CC3C12,3.45524,2.02958,1.7395,0.2526,77.19,-0.23,0.0804,0.3105,862.0805,0.178718,-311.814801,-311.807798,-311.806854,-311.845483,28.852,-1905.963833641,-1919.3454630661,-1930.607994598,-1771.974346907 -gdb_19820,CC1CC2C3OC3C12,3.51152,2.18803,1.8518,1.6869,70.06,-0.2497,0.0716,0.3213,799.8091,0.154415,-347.742646,-347.735891,-347.734947,-347.773169,27.271,-1724.352688897,-1736.112207557,-1746.188747079,-1603.3783663321 -gdb_19821,CC1OC2C3CC3C12,3.68632,2.09608,1.83818,1.7113,70.21,-0.2416,0.0726,0.3142,806.7744,0.154877,-347.743054,-347.736353,-347.735409,-347.773509,27.173,-1724.608712569,-1736.402116715,-1746.478656237,-1603.591719392 -gdb_19822,CC1OC2C3CN3C12,3.75564,2.15322,1.86417,0.5521,66.77,-0.2288,0.0563,0.2851,781.4365,0.143019,-363.777646,-363.771003,-363.770059,-363.808119,26.429,-1597.7113325531,-1608.651951968,-1618.135495485,-1483.083008505 -gdb_19823,CC1OC2C3NC3C12,3.64169,2.20175,1.88426,2.9174,67.15,-0.2282,0.0676,0.2958,778.1537,0.143104,-363.779379,-363.772783,-363.771839,-363.809759,26.469,-1598.7988056501,-1609.768917988,-1619.252461505,-1484.112123265 -gdb_19824,CC1OC2C3OC3C12,3.67037,2.26612,1.92943,2.6737,63.15,-0.2458,0.0543,0.3,752.2733,0.130369,-383.664251,-383.657757,-383.656813,-383.694585,25.672,-1538.825887993,-1548.971453505,-1557.862001017,-1430.847904327 -gdb_19825,OC1CC2C1C1CN21,4.67253,1.73221,1.6098,2.0267,66.66,-0.2241,0.065,0.2891,837.7401,0.143251,-363.778874,-363.77226,-363.771316,-363.809265,26.82,-1598.481913605,-1609.4407307811,-1618.924274298,-1483.8021338191 -gdb_19826,OC1CC2C3CC3C12,3.46112,2.17332,1.82791,1.2583,70.16,-0.2299,0.0674,0.2973,798.2806,0.155172,-347.74083,-347.734132,-347.733188,-347.771227,27.562,-1723.2131325531,-1735.0084192261,-1745.084958748,-1602.159743854 -gdb_19827,OC1CC2C3CN3C12,3.51946,2.24245,1.85652,2.9074,66.62,-0.219,0.0547,0.2736,772.0198,0.143524,-363.776906,-363.770312,-363.769368,-363.80722,26.727,-1597.2469758931,-1608.218343249,-1617.701886766,-1482.518877914 -gdb_19828,OC1CC2C3NC3C12,3.45516,2.3212,1.92392,3.2119,66.45,-0.2275,0.0643,0.2918,756.6878,0.144467,-363.78848,-363.782277,-363.781333,-363.818429,25.962,-1604.509765059,-1615.726488434,-1625.210031951,-1489.552626295 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-gdb_19845,C1CC2NC2C2NC12,3.25749,2.44088,1.74028,2.3682,70.46,-0.2261,0.0664,0.2925,798.8534,0.15809,-343.941713,-343.935434,-343.93449,-343.971751,26.096,-1688.393913161,-1700.451498596,-1710.528038118,-1566.755058565 -gdb_19846,C1CC2OC2C2NC12,3.30185,2.48999,1.76651,3.0739,66.66,-0.2402,0.0679,0.3081,776.8453,0.145285,-363.826702,-363.820497,-363.819553,-363.856742,25.316,-1628.4944140571,-1639.709882414,-1649.193425931,-1513.594378612 -gdb_19847,C1CC2OC2C2OC12,3.31155,2.54,1.78695,3.196,62.68,-0.2652,0.0632,0.3284,756.4966,0.13249,-383.710023,-383.703893,-383.702949,-383.74007,24.554,-1567.548229941,-1577.922208729,-1586.812756241,-1459.390151192 -gdb_19848,C1C2C1C1=CCCC21,4.53622,1.93967,1.63523,0.4462,77.83,-0.2198,0.0211,0.2409,837.9562,0.156303,-310.625639,-310.619383,-310.618439,-310.65566,26.035,-1787.605596097,-1799.6788692571,-1809.755408779,-1666.5722876861 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-gdb_19853,C1OC2C3NC3C2=C1,4.72934,2.07461,1.74861,2.2412,67.23,-0.2272,-0.0025,0.2247,758.423,0.120501,-362.572684,-362.566709,-362.565765,-362.602649,23.717,-1469.438452809,-1479.021142748,-1487.318694255,-1367.862315961 -gdb_19854,C1OC2C3OC3C2=C1,4.78589,2.09996,1.76132,2.0914,63,-0.2394,-0.0123,0.2271,738.3626,0.107778,-382.454993,-382.449116,-382.448172,-382.484918,22.944,-1407.857229585,-1416.6128626621,-1424.317418164,-1312.9935565101 -gdb_19855,C1C2C1C1C=CCC21,3.84611,2.22237,1.9433,0.2477,74.87,-0.2354,0.0278,0.2632,771.4986,0.156803,-310.646741,-310.640683,-310.639739,-310.676536,25.505,-1800.8472910151,-1813.0448109571,-1823.121350479,-1679.67216557 -gdb_19856,C1C2C1C1N=COC21,4.12102,2.39283,2.10366,1.8026,62.66,-0.2469,0.0198,0.2667,690.2728,0.121979,-362.640089,-362.634532,-362.633588,-362.669534,22.637,-1511.735696954,-1521.580685655,-1529.878237162,-1409.833255426 -gdb_19857,C1C=CC2C3OC3C12,3.9439,2.32337,2.00724,1.6665,67.84,-0.2372,0.0265,0.2637,726.272,0.132446,-346.569326,-346.563452,-346.562508,-346.599064,24.018,-1615.935448931,-1626.4706975321,-1635.361245044,-1507.8394935731 -gdb_19858,N1C2C1C1N=COC21,4.16468,2.47446,2.16585,3.0017,59.58,-0.2384,0.0262,0.2647,664.1265,0.110295,-378.675325,-378.669908,-378.668964,-378.704636,21.896,-1385.242432734,-1394.286092442,-1401.990647944,-1289.633278967 -gdb_19859,O1C2C1C1N=COC21,4.21167,2.53072,2.20028,2.6447,55.83,-0.2536,0.0168,0.2704,643.1318,0.097511,-398.558806,-398.553487,-398.552543,-398.588081,21.092,-1324.396650058,-1332.613252904,-1339.724812401,-1235.5024701001 -gdb_19860,C1C2C1C1CCCC21,3.86211,1.99972,1.72407,0.2471,76.7,-0.2397,0.0818,0.3215,849.5564,0.18086,-311.851344,-311.844954,-311.84401,-311.88152,27.023,-1928.894895028,-1942.66118747,-1953.923719002,-1794.5878887401 -gdb_19861,C1C2C1C1COCC21,3.69066,2.20409,1.99739,1.6364,69.76,-0.23,0.0858,0.3158,766.4806,0.156854,-347.772928,-347.766732,-347.765787,-347.802983,25.399,-1743.354916435,-1755.4652126261,-1765.541124639,-1622.086919658 -gdb_19862,C1C2C1C1OCCC21,3.70489,2.18372,1.92892,1.5767,69.35,-0.2357,0.0811,0.3168,778.3208,0.15675,-347.773873,-347.767489,-347.766545,-347.804432,25.531,-1743.94791244,-1755.9402369391,-1766.016776461,-1622.9961801991 -gdb_19863,C1C2C1C1OCOC21,4.15421,2.23692,1.94254,1.3635,62.63,-0.2551,0.0815,0.3366,733.6,0.132917,-383.702353,-383.69639,-383.695446,-383.732342,23.759,-1562.7352359111,-1573.2140087021,-1582.104556214,-1454.5407616401 -gdb_19864,C1C2C3COCC3N12,3.77846,2.25999,2.03821,1.4958,66.11,-0.2322,0.0797,0.3119,739.3406,0.145368,-363.810573,-363.804556,-363.803612,-363.84044,24.461,-1618.373321396,-1629.706761445,-1639.190304962,-1503.364726894 -gdb_19865,C1C2C3OCCC3N12,3.79791,2.23687,1.96615,0.9378,65.76,-0.2356,0.0715,0.3071,750.972,0.145114,-363.810646,-363.804429,-363.803485,-363.841002,24.667,-1618.4191295531,-1629.627067802,-1639.110611319,-1503.717386952 -gdb_19866,C1CC2C3NC3C2O1,3.7197,2.27288,2.01326,2.4053,66.25,-0.2197,0.0742,0.2939,745.3287,0.145479,-363.81383,-363.807741,-363.806797,-363.843874,24.672,-1620.417118209,-1631.7053776101,-1641.188921127,-1505.5195928001 -gdb_19867,C1CC2C3OC3C2C1,3.95257,2.09466,1.79087,1.7084,69.68,-0.249,0.0855,0.3345,798.4064,0.156549,-347.776999,-347.770785,-347.769841,-347.807133,25.532,-1745.909505574,-1758.008506603,-1768.085046125,-1624.6910820081 -gdb_19868,C1CC2C3OC3C2O1,3.75277,2.32499,2.05069,2.1536,62.38,-0.2333,0.0751,0.3084,722.4744,0.132631,-383.697972,-383.691973,-383.691029,-383.727986,23.922,-1559.9861189821,-1570.4423014491,-1579.332848961,-1451.807332436 -gdb_19869,C1OC2C3NC3C2O1,3.92919,2.35809,2.09119,2.7644,59.22,-0.2247,0.0695,0.2942,696.9715,0.121486,-399.737461,-399.731675,-399.730731,-399.767242,23.019,-1436.161650539,-1445.86231217,-1454.159863677,-1334.2140283631 -gdb_19870,C1OC2C3OC3C2O1,3.96743,2.4154,2.13063,2.2126,55.37,-0.2377,0.0616,0.2993,674.3841,0.108652,-419.620482,-419.614786,-419.613842,-419.650236,22.24,-1375.027213723,-1383.89579842,-1391.600353922,-1279.800212937 -gdb_19871,C1OCC2C3NC3C12,4.09509,2.09869,1.82738,3.1384,66.16,-0.2212,0.073,0.2942,770.8525,0.145545,-363.808321,-363.802237,-363.801292,-363.838401,24.618,-1616.960171128,-1628.251568074,-1637.734484082,-1502.085236043 -gdb_19872,C1OCC2C3OC3C12,4.14591,2.13612,1.85065,2.5497,62.32,-0.2401,0.0723,0.3124,748.9241,0.132728,-383.692673,-383.686673,-383.685729,-383.722736,23.847,-1556.6609487911,-1567.116503749,-1576.007051261,-1448.512910186 -gdb_19873,CC1C2C3NC3CN12,3.33834,2.16453,1.96314,2.1227,70.72,-0.2112,0.0699,0.2812,793.4377,0.156181,-343.928302,-343.921506,-343.920562,-343.958917,27.205,-1679.978389962,-1691.7115532441,-1701.788092766,-1558.701608059 -gdb_19874,CC1C2C3OC3CN12,3.35873,2.22666,2.01301,0.7568,66.82,-0.2187,0.0649,0.2836,767.6799,0.14339,-363.814103,-363.807401,-363.806457,-363.844686,26.425,-1620.588428166,-1631.4920245501,-1640.975568067,-1506.0291301081 -gdb_19875,CC1C2CC3CC3C12,3.17502,2.05147,1.84867,0.2294,76.92,-0.2353,0.0764,0.3117,854.0542,0.179828,-311.844442,-311.837485,-311.836541,-311.875096,28.707,-1924.56382791,-1937.9743227491,-1949.236854281,-1790.556770924 -gdb_19876,CC1C2CC3OC3C12,3.25104,2.17973,1.94587,1.8108,70.09,-0.2511,0.0791,0.3302,798.3547,0.155389,-347.778239,-347.771417,-347.770473,-347.808943,27.195,-1746.687616734,-1758.4050922911,-1768.481631813,-1625.8268732981 -gdb_19877,CC1C2OC3CC3C12,3.37192,2.12214,1.94492,1.3235,70.02,-0.2326,0.0813,0.3139,800.615,0.155243,-347.762644,-347.755883,-347.754938,-347.793192,27.349,-1736.9016138791,-1748.657367485,-1758.733279498,-1615.942979039 -gdb_19878,CN1C2CC3NC3C12,3.32245,2.20498,1.96878,2.3692,70.78,-0.2018,0.0703,0.2722,788.3565,0.155881,-343.922776,-343.9159,-343.914955,-343.953555,27.276,-1676.510775228,-1688.1937377901,-1698.269649803,-1555.336904801 -gdb_19879,CN1C2CC3OC3C12,3.35187,2.26538,2.02071,1.7736,66.82,-0.2151,0.0652,0.2803,762.4541,0.143098,-363.808618,-363.801836,-363.800891,-363.839391,26.487,-1617.146541301,-1627.999936965,-1637.482852973,-1502.706469953 -gdb_19880,OC1C2CC3CC3C12,3.2509,2.16347,1.94115,1.4996,69.83,-0.2336,0.0708,0.3044,793.4858,0.156044,-347.772823,-347.766115,-347.765171,-347.803255,27.467,-1743.2890279901,-1755.078039573,-1765.154579095,-1622.257602106 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-gdb_19885,OC1C2OC3CC3C12,3.45857,2.23594,2.08205,1.6088,62.45,-0.2347,0.0768,0.3115,735.9369,0.131846,-383.688955,-383.682644,-383.6817,-383.719043,25.769,-1554.3278703291,-1564.588269988,-1573.4788175,-1446.195519449 -gdb_19886,C#CC1C2C3CC3C12,4.00488,1.90165,1.57879,0.9897,73.97,-0.2137,0.0418,0.2554,837.6115,0.130192,-309.351509,-309.344766,-309.343822,-309.38203,27.455,-1615.9291738411,-1625.9197446301,-1634.810292142,-1508.580581702 -gdb_19887,C#CC1C2C3CC3N12,4.11524,1.96676,1.62387,1.4459,70.85,-0.2213,0.0228,0.2441,805.8539,0.118311,-325.387942,-325.381311,-325.380367,-325.418391,26.597,-1490.1870378941,-1499.3587094381,-1507.656260945,-1389.170639074 -gdb_19888,C#CC1C2C3CN3C12,4.19869,1.90062,1.59293,1.3032,70.77,-0.2274,0.0319,0.2594,815.4709,0.118525,-325.390038,-325.383432,-325.382488,-325.420486,26.481,-1491.5022967581,-1500.6896560271,-1508.987207534,-1390.485270429 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-gdb_19901,O=CN1C2C3CC3C12,6.09559,1.43726,1.41076,3.6984,67.08,-0.2309,0.004,0.2349,896.4234,0.118677,-362.590111,-362.583573,-362.582629,-362.620883,25.246,-1480.374052152,-1489.603454524,-1497.901006031,-1379.304315067 -gdb_19902,O=CN1C2C3NC3C12,4.16025,2.1092,1.81764,5.1562,61.98,-0.2346,0.0288,0.2635,737.1242,0.107382,-378.629322,-378.623123,-378.622179,-378.659549,24.174,-1356.375136207,-1364.9280838771,-1372.632639379,-1261.340780684 -gdb_19903,O=CN1C2C3OC3C12,6.33317,1.46139,1.42849,4.297,59.7,-0.2452,0.0027,0.2478,854.8716,0.09421,-398.504519,-398.498188,-398.497244,-398.535212,23.754,-1290.331068975,-1297.912632713,-1305.02419221,-1202.326696779 -gdb_19904,CCC1C2C3CC3C12,4.37113,1.44412,1.3052,0.2243,78.05,-0.2032,0.0799,0.2831,1034.9747,0.177795,-311.788593,-311.781025,-311.780081,-311.820617,30.02,-1889.518077769,-1902.5451646091,-1913.807696141,-1756.3707081131 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-gdb_19909,CCN1C2C3CC3C12,4.56686,1.50425,1.37005,0.8499,75.62,-0.2089,0.0689,0.2778,987.8404,0.165336,-327.825551,-327.818058,-327.817114,-327.8573,29.488,-1764.105384047,-1776.290353809,-1786.959889336,-1637.162823383 -gdb_19910,CCN1C2C3NC3C12,4.60891,1.56661,1.42014,2.2272,72.17,-0.2011,0.0626,0.2637,947.8077,0.153499,-343.866516,-343.859144,-343.8582,-343.898295,28.75,-1641.207118888,-1652.5788369861,-1662.655376508,-1520.660757461 -gdb_19911,CCN1C2C3OC3C12,4.63943,1.60725,1.45472,1.5436,68.08,-0.2165,0.0467,0.2632,917.2156,0.14086,-363.752087,-363.744829,-363.743884,-363.783841,27.903,-1581.672830022,-1592.227531402,-1601.71044741,-1467.848345003 -gdb_19912,COC1C2C3CC3C12,4.03555,1.75655,1.55998,1.2076,71.1,-0.2048,0.0755,0.2803,890.9233,0.153612,-347.709616,-347.702303,-347.701359,-347.741153,28.375,-1703.626066627,-1715.035435265,-1725.111974787,-1583.288038188 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-gdb_20081,CC1C(C)C1C1CO1,3.16634,1.44028,1.19407,1.9166,75.69,-0.2525,0.0807,0.3332,1098.5752,0.175872,-348.970284,-348.96139,-348.960446,-349.004059,32.44,-1866.854962725,-1879.0493451221,-1890.311876654,-1734.550337656 -gdb_20082,CC1C(C)C1N1CC1,3.09716,1.57615,1.28435,0.9936,79.99,-0.2292,0.0849,0.3141,1065.6312,0.188007,-329.083865,-329.07496,-329.074015,-329.117223,33.072,-1925.8571239591,-1938.933156501,-1950.788056529,-1786.5532635041 -gdb_20083,CC1C(C)N1C1CC1,3.12072,1.55414,1.25788,1.3076,79.86,-0.2145,0.0829,0.2974,1078.2336,0.187499,-329.084311,-329.075258,-329.074314,-329.118152,33.514,-1926.136992973,-1939.1201541831,-1950.97568172,-1787.1362193651 -gdb_20084,CC1C(C2CC2)N1C,3.27903,1.45892,1.22017,1.3775,79.6,-0.2087,0.0813,0.29,1100.2755,0.187802,-329.080534,-329.071477,-329.070533,-329.114382,33.368,-1923.76689148,-1936.7475426541,-1948.603070191,-1784.770510435 -gdb_20085,CC1C(C2CN2)N1C,3.31555,1.4675,1.22427,0.5532,76.2,-0.2139,0.0789,0.2927,1075.5529,0.176693,-345.120281,-345.111392,-345.110448,-345.153984,32.35,-1800.104320359,-1812.3012127921,-1823.563744324,-1667.394324476 -gdb_20086,CC1C(C2CO2)N1C,3.36101,1.4664,1.22578,1.6432,72.45,-0.2193,0.0774,0.2966,1058.1974,0.163863,-365.00151,-364.992722,-364.991778,-365.035176,31.628,-1737.8453874151,-1749.2171055131,-1759.88664104,-1611.849737832 -gdb_20087,CC1C(O)C1C1CC1,3.23748,1.45988,1.22561,1.3851,75.61,-0.2372,0.0728,0.31,1080.4274,0.176273,-348.971401,-348.962595,-348.961651,-349.004966,32.811,-1867.5558902781,-1879.8054934671,-1891.068024999,-1735.1194883191 -gdb_20088,CC1C(O)C1C1CO1,3.14532,1.74985,1.57577,2.707,67.43,-0.2306,0.0751,0.3057,909.6109,0.153222,-384.897035,-384.888911,-384.887966,-384.929665,30.221,-1684.5573231351,-1695.457154465,-1705.533066478,-1564.649138361 -gdb_20089,CC1C(O)C1N1CC1,3.23567,1.62,1.33907,2.7171,72.48,-0.2258,0.0785,0.3042,998.9818,0.16465,-365.008405,-364.999918,-364.998973,-365.041593,31.419,-1742.17206197,-1753.732660277,-1764.401568295,-1615.876463085 -gdb_20090,OC1C(O)C1C1CC1,3.49329,1.4461,1.24654,1.9731,68.48,-0.2269,0.0536,0.2805,1032.0252,0.153072,-384.892862,-384.884609,-384.883664,-384.926076,31.032,-1681.938728078,-1692.7576107471,-1702.83352276,-1562.39700856 -gdb_20091,OC1C(O)C1C1CN1,3.39133,1.57517,1.43266,2.9619,63.86,-0.2308,0.0484,0.2792,934.9989,0.14222,-400.931918,-400.923883,-400.922939,-400.9648,29.903,-1557.8425482381,-1567.909047616,-1577.392591133,-1444.469869699 -gdb_20092,OC1C(O)C1C1CO1,3.46606,1.57045,1.41187,3.167,60.19,-0.2383,0.0456,0.2839,922.8131,0.129295,-420.814283,-420.806368,-420.805423,-420.846873,29.192,-1496.2964655181,-1505.549713232,-1514.439633235,-1389.478118484 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-gdb_20285,C12C3C1C1C3C3C2N13,4.17959,3.08776,2.83504,1.9082,64.44,-0.2188,0.0671,0.2859,589.1626,0.122591,-325.449064,-325.444513,-325.443569,-325.477312,20.492,-1528.5416429921,-1539.018533256,-1547.316084763,-1426.144096863 -gdb_20286,C12C3C1N1C4C1C3C24,4.15945,3.10636,2.89116,1.6072,64.79,-0.2388,0.0691,0.3079,585.8616,0.122474,-325.44812,-325.443597,-325.442653,-325.476346,20.388,-1527.949274496,-1538.443735012,-1546.741286519,-1425.537923169 -gdb_20287,C12C3C4C3C3C1C2C43,4.07875,3.01573,2.78113,0.0193,68.51,-0.2414,0.0835,0.3249,610.9598,0.134143,-309.406376,-309.401725,-309.400781,-309.434667,21.402,-1650.3587101441,-1661.6620297611,-1670.552577273,-1541.610772935 -gdb_20288,C12C3C4C3N3C1C2C43,4.1949,3.13481,2.87004,1.5676,64.81,-0.2266,0.0718,0.2984,585.2679,0.12254,-325.445127,-325.440608,-325.439663,-325.473346,20.401,-1526.071140059,-1536.568110611,-1544.865034609,-1423.655396169 -gdb_20289,C12C3C4C5C(C1N25)N34,4.28266,3.15494,2.89242,0.1204,60.62,-0.2128,0.0476,0.2604,567.921,0.110887,-341.489485,-341.485028,-341.484084,-341.517694,19.627,-1405.3020129371,-1414.9487087941,-1422.653264296,-1309.2573679241 -gdb_20290,C1CC1C1C2CC1C2,4.9832,1.46495,1.38503,0.151,78.78,-0.2685,0.0951,0.3636,984.0107,0.179144,-311.798674,-311.791708,-311.790763,-311.830129,28.007,-1895.843995998,-1909.2488432561,-1920.510747279,-1762.339573721 -gdb_20291,C1CC1C1C2CC1O2,5.15403,1.45694,1.3723,2.0851,71.03,-0.2326,0.081,0.3136,952.5112,0.154502,-347.710107,-347.703237,-347.702293,-347.741494,27.027,-1703.934173546,-1715.6215286711,-1725.698068193,-1583.502018757 -gdb_20292,C1CN1C1C2CC1C2,5.11764,1.54411,1.45069,1.0887,75.9,-0.2218,0.0943,0.3161,935.3111,0.167387,-327.833917,-327.827147,-327.826203,-327.865008,27.097,-1769.355124341,-1781.9937831101,-1792.663318637,-1641.999662755 -gdb_20293,C1CN1C1C2CC1O2,5.30034,1.53272,1.43398,2.0923,68.26,-0.2313,0.0766,0.3079,905.7693,0.14257,-363.745157,-363.73841,-363.737465,-363.776519,26.155,-1577.324192652,-1588.199551131,-1597.682467139,-1463.253724105 -gdb_20294,C1NC1C1C2CN1C2,5.14928,1.55344,1.49356,2.4543,72.47,-0.2213,0.0711,0.2924,908.8882,0.156698,-343.863324,-343.856709,-343.855765,-343.894386,26.097,-1639.20411016,-1651.0508525711,-1661.127392093,-1518.20782478 -gdb_20295,C1OC1C1C2CC1C2,5.15357,1.52588,1.4551,1.6084,71.92,-0.2621,0.0959,0.358,920.3955,0.155353,-347.722087,-347.715401,-347.714457,-347.753406,26.159,-1711.451731366,-1723.254548147,-1733.331087669,-1590.976905965 -gdb_20296,C1OC1C1C2CC1O2,5.32052,1.52089,1.4473,1.8021,64.26,-0.2383,0.084,0.3222,886.6961,0.130693,-383.633412,-383.626837,-383.625892,-383.664633,25.175,-1519.4741379421,-1529.5688752251,-1538.458795228,-1412.0527547591 -gdb_20297,C1OC1C1C2CN1C2,5.22766,1.58248,1.52849,1.8492,68.54,-0.2301,0.0816,0.3117,878.9237,0.143921,-363.746397,-363.7399,-363.738956,-363.777332,25.299,-1578.1023038121,-1589.134539541,-1598.618083058,-1463.763888922 -gdb_20298,C1CC1C1C2CCC12,4.60553,1.34765,1.3158,0.2193,79.06,-0.2446,0.0923,0.3369,1042.3457,0.178701,-311.822176,-311.814828,-311.813884,-311.854119,29.01,-1910.591712516,-1923.756851336,-1935.019382868,-1777.3935146311 -gdb_20299,C1CC1C1C2COC12,4.85616,1.36993,1.34278,1.5612,71.78,-0.2295,0.0802,0.3097,993.2737,0.154613,-347.737471,-347.730379,-347.729435,-347.769243,27.397,-1721.1053298221,-1732.6533779491,-1742.729917471,-1600.9147659981 -gdb_20300,C1CN1C1C2CCC12,4.62684,1.47042,1.43258,1.0498,76.26,-0.2332,0.0893,0.3225,969.3212,0.166859,-327.858997,-327.851848,-327.850904,-327.890523,27.947,-1785.093050061,-1797.4938829191,-1808.163418446,-1658.01055489 -gdb_20301,C1CN1C1C2COC12,4.57413,1.71228,1.55634,1.2039,67.88,-0.2124,0.0717,0.284,864.5796,0.142736,-363.7679,-363.760935,-363.759991,-363.799961,26.453,-1591.595629839,-1602.3341913561,-1611.817734873,-1477.963790083 -gdb_20302,C1NC1C1C2CCN12,4.14723,1.71867,1.58427,2.5294,70.95,-0.2182,0.069,0.2873,880.6339,0.15604,-343.895816,-343.888773,-343.887829,-343.927434,27.134,-1659.593132588,-1671.1713011471,-1681.247840669,-1538.945742212 -gdb_20303,C1OC1C1C2CCC12,4.82343,1.35276,1.32533,1.9614,71.8,-0.2503,0.0877,0.338,998.6737,0.154767,-347.74455,-347.737444,-347.7365,-347.776347,27.277,-1725.547466033,-1737.086729034,-1747.163268556,-1605.372589934 -gdb_20304,C1OC1C1C2CCN12,4.1415,1.79512,1.65042,1.1861,67.15,-0.2264,0.0853,0.3117,842.392,0.143271,-363.778876,-363.771986,-363.771041,-363.810132,26.327,-1598.4831686231,-1609.268793315,-1618.751709323,-1484.346184122 -gdb_20305,C1OC1C1C2COC12,5.12228,1.3666,1.34596,2.9081,64.48,-0.2405,0.0732,0.3138,953.0565,0.130646,-383.659199,-383.652352,-383.651407,-383.690804,25.677,-1535.6557125251,-1545.57976736,-1554.469687363,-1428.475292798 -gdb_20306,C#Cc1cncnn1,6.18977,1.63033,1.29044,2.6219,68.28,-0.2448,-0.0834,0.1614,852.5439,0.072888,-356.412569,-356.406345,-356.405401,-356.442996,22.771,-1208.774979263,-1214.646580976,-1220.572148463,-1133.870484951 -gdb_20307,C#Cc1cnncn1,6.37139,1.59989,1.27878,3.0543,68.23,-0.2464,-0.0918,0.1546,856.9385,0.072978,-356.413133,-356.406914,-356.40597,-356.443578,22.691,-1209.128894339,-1215.003633597,-1220.929201084,-1134.2356951891 -gdb_20308,C#Cc1cnnnn1,6.46363,1.61526,1.29231,5.0748,64.57,-0.2632,-0.1085,0.1547,836.2555,0.059205,-372.405388,-372.399023,-372.398079,-372.436105,22.652,-1055.66466579,-1060.558608481,-1065.891179963,-987.319523055 -gdb_20309,C#Cc1nccnn1,6.18431,1.66312,1.31065,2.2628,68.44,-0.2439,-0.0796,0.1643,845.1078,0.072759,-356.410498,-356.404288,-356.403344,-356.440909,22.763,-1207.475408124,-1213.3557949631,-1219.28136245,-1132.560873668 -gdb_20310,C#Cc1ncnnn1,6.51098,1.65656,1.32057,3.0856,63.87,-0.2618,-0.1052,0.1566,823.9384,0.060159,-372.434386,-372.428141,-372.427197,-372.464952,22.178,-1073.861171772,-1078.830415543,-1084.162987025,-1005.421275178 -gdb_20311,C#CCc1ccn[nH]1,5.98925,1.38883,1.13522,2.5495,68.13,-0.2351,0.026,0.2612,985.6551,0.10846,-341.572035,-341.564836,-341.563892,-341.604843,26.227,-1457.1028808871,-1465.0289470661,-1472.733502568,-1363.9441497651 -gdb_20312,C#CCc1ccno1,6.62243,1.29929,1.09344,2.7015,64.47,-0.258,-0.0134,0.2446,1001.9968,0.095094,-361.423173,-361.416144,-361.4152,-361.455201,25.373,-1375.9615746241,-1383.105764589,-1390.217324086,-1289.0509506151 -gdb_20313,C#CCc1cnn[nH]1,6.22982,1.37928,1.13711,4.6764,64.19,-0.2535,0.0029,0.2564,966.6649,0.096323,-357.60737,-357.600307,-357.599363,-357.640428,25.191,-1330.6717400581,-1337.793967208,-1344.905526705,-1244.047260153 -gdb_20314,C#CCc1cnno1,6.63815,1.31449,1.10462,3.7361,60.99,-0.2747,-0.0413,0.2334,976.9591,0.082517,-377.464262,-377.457256,-377.456311,-377.49617,24.957,-1253.1411205811,-1259.410563,-1265.9284989831,-1172.5325694591 -gdb_20315,C#CCc1c[nH]nc1,5.88046,1.26944,1.11514,2.4792,67.91,-0.2399,0.0201,0.26,1021.8909,0.108411,-341.568303,-341.56106,-341.560116,-341.601067,26.415,-1454.7610172991,-1462.6594730821,-1470.364028584,-1361.5746757811 -gdb_20316,C#CCc1c[nH]nn1,6.48046,1.31837,1.10286,3.7241,63.87,-0.2549,-0.0032,0.2518,991.918,0.096168,-357.608443,-357.601395,-357.600451,-357.640612,25.44,-1331.3450572151,-1338.4766970001,-1345.588256497,-1244.162721809 -gdb_20317,C#CCc1cnoc1,5.86887,1.26851,1.12114,2.9233,64.05,-0.2614,-0.0148,0.2466,1004.9908,0.09527,-361.418006,-361.410974,-361.410029,-361.450327,25.31,-1372.719235621,-1379.8615430591,-1386.972475047,-1285.9924717491 -gdb_20318,C#CCc1conn1,6.43796,1.321,1.10347,3.3093,60.33,-0.2727,-0.0422,0.2305,977.6816,0.082643,-377.462779,-377.45582,-377.454876,-377.494697,24.838,-1252.2105247341,-1258.5094600761,-1265.028023568,-1171.608248702 -gdb_20319,C#CCc1[nH]ncn1,6.23685,1.4105,1.15847,2.8056,63.47,-0.2603,0.0109,0.2712,955.095,0.097105,-357.636682,-357.62973,-357.628786,-357.668656,24.953,-1349.065283866,-1356.257164515,-1363.368724012,-1261.760584205 -gdb_20320,C#CCc1ncno1,6.0197,1.3638,1.21665,1.5738,60.35,-0.2808,-0.031,0.2497,940.8601,0.083719,-377.485798,-377.478915,-377.477971,-377.518127,24.148,-1266.655154405,-1273.001780431,-1279.5203439231,-1186.310784572 -gdb_20321,C#CCc1cc[nH]n1,6.07107,1.30056,1.11984,2.299,68.03,-0.2451,0.02,0.2651,1011.9326,0.108264,-341.571974,-341.564767,-341.563822,-341.604303,26.522,-1457.064602838,-1464.9856489451,-1472.689576938,-1363.6052949051 -gdb_20322,C#CCc1nc[nH]n1,5.84204,1.31491,1.21536,2.9342,63.93,-0.2586,0.0044,0.263,967.5771,0.096905,-357.633539,-357.626532,-357.625588,-357.665662,25.199,-1347.093023079,-1354.250390733,-1361.36195023,-1259.8818222591 -gdb_20323,C#CCc1cn[nH]n1,6.38838,1.32897,1.11052,0.4378,63.53,-0.2615,-0.0082,0.2533,987.6661,0.096816,-357.613139,-357.606068,-357.605124,-357.646475,25.175,-1334.291839479,-1341.409046557,-1348.520606054,-1247.8418070761 -gdb_20324,C#CCc1ccon1,6.04094,1.29705,1.13409,2.5771,64.22,-0.2669,-0.0137,0.2532,993.0118,0.095161,-361.421908,-361.414905,-361.413961,-361.45398,25.404,-1375.167775739,-1382.328280938,-1389.439840435,-1288.2847621261 -gdb_20325,C#CCc1ncon1,5.97147,1.32268,1.20665,1.0164,60.1,-0.2732,-0.0308,0.2424,951.8307,0.083762,-377.485036,-377.47821,-377.477266,-377.516876,24.188,-1266.176992547,-1272.559386586,-1279.077950078,-1185.5257708131 -gdb_20326,C#CCc1cnon1,6.10277,1.31629,1.13638,3.3504,60.33,-0.284,-0.0486,0.2354,971.0946,0.083062,-377.44527,-377.438374,-377.43743,-377.477459,24.454,-1241.223469653,-1247.5619380621,-1254.080501554,-1160.7912485601 -gdb_20327,C#CCc1nnon1,5.97085,1.32906,1.2141,2.4383,57.12,-0.2857,-0.076,0.2096,933.882,0.07066,-393.487631,-393.480808,-393.479863,-393.519619,23.834,-1119.2012070581,-1124.6963033711,-1130.6212433491,-1045.020230623 -gdb_20328,C#CCn1cccn1,6.27661,1.37115,1.15967,2.0681,68.78,-0.2416,0.019,0.2606,979.7917,0.108232,-341.563058,-341.555971,-341.555026,-341.595203,25.789,-1451.469732594,-1459.466079781,-1467.170007774,-1357.894963005 -gdb_20329,C#CCn1ccnn1,6.35594,1.35608,1.18177,4.3251,64.82,-0.261,-0.0044,0.2566,958.1682,0.096138,-357.599191,-357.592238,-357.591294,-357.631332,24.834,-1325.539343947,-1332.7305970871,-1339.842156584,-1238.339438289 -gdb_20330,C#CCn1cncn1,6.53563,1.39806,1.15996,3.1557,63.95,-0.2657,0.0056,0.2713,953.7118,0.096902,-357.624612,-357.617637,-357.616693,-357.657387,24.504,-1341.491250236,-1348.668698178,-1355.780257675,-1254.6891852841 -gdb_20331,C#CCn1cnnc1,5.72733,1.29969,1.25123,5.7189,63.67,-0.2529,0.0038,0.2568,955.7094,0.096243,-357.611583,-357.604529,-357.603585,-357.644633,24.877,-1333.315435475,-1340.4433102061,-1347.554869703,-1246.685935498 -gdb_20332,C#CCn1cnnn1,6.65469,1.38396,1.16899,5.7535,60.31,-0.2846,-0.0196,0.265,936.5708,0.084128,-373.639571,-373.632696,-373.631751,-373.672011,23.859,-1202.273986023,-1208.625004612,-1215.142940595,-1121.639079523 -gdb_20333,C#CCn1nccn1,5.66266,1.36661,1.30817,0.1699,64.91,-0.2654,-0.0087,0.2567,932.448,0.096729,-357.605209,-357.598284,-357.59734,-357.637458,24.573,-1329.315693109,-1336.524516501,-1343.636075998,-1242.183558423 -gdb_20334,C#CCn1ncnn1,6.03442,1.37003,1.2825,2.6169,60.84,-0.2904,-0.0308,0.2596,917.6343,0.084639,-373.643687,-373.63691,-373.635965,-373.675689,23.607,-1204.856813067,-1211.269327538,-1217.787263521,-1123.947057625 -gdb_20335,C#CCn1nnnn1,6.06217,1.35732,1.31225,4.6448,57.04,-0.3026,-0.0525,0.25,897.7255,0.071758,-389.663797,-389.657054,-389.656109,-389.696109,22.987,-1068.871847713,-1074.416517237,-1080.341457215,-994.533994028 -gdb_20336,C1C2C1C1=CC=NN21,5.38993,2.16696,1.80977,2.8783,67.03,-0.2339,0.0009,0.2348,720.9435,0.1104,-341.531815,-341.526347,-341.525403,-341.561209,21.977,-1431.864468907,-1440.8767531651,-1448.581308667,-1336.5634220591 -gdb_20337,C1C2C1C1=CN=NN21,5.75653,2.10883,1.77522,5.1866,63.19,-0.2508,-0.0139,0.2369,712.158,0.098123,-357.564652,-357.559234,-357.55829,-357.594114,21.221,-1303.8658105961,-1312.0202900511,-1319.131849548,-1214.9848083271 -gdb_20338,C1C2C1C1=NC=NN21,5.48458,2.23305,1.87563,3.4658,61.89,-0.2553,-0.0165,0.2389,690.1667,0.098872,-357.589934,-357.584628,-357.583684,-357.619233,20.816,-1319.7304931341,-1327.9552535971,-1335.066813094,-1230.7472068981 -gdb_20339,c1c2c([nH]n1)C=CC2,5.22559,2.09798,1.51086,2.4306,69.79,-0.2077,-0.0158,0.192,780.8801,0.111409,-341.60888,-341.603205,-341.602261,-341.638391,22.782,-1480.223449992,-1489.1058398871,-1496.810395389,-1384.9958216971 -gdb_20340,c1c2c(on1)C=CC2,5.24912,2.12615,1.52744,3.825,66.01,-0.2255,-0.0376,0.1879,762.686,0.098136,-361.459305,-361.453808,-361.452864,-361.488745,21.761,-1398.634729812,-1406.7402635651,-1413.851823062,-1310.1001125111 -gdb_20341,c1c2c([nH]n1)CC=C2,5.23129,2.09405,1.50939,2.5955,68.89,-0.205,-0.0021,0.203,781.5451,0.11144,-341.607217,-341.601534,-341.600589,-341.636751,22.776,-1479.179902525,-1488.0572723481,-1495.761200341,-1383.9667069371 -gdb_20342,c1c2c(on1)CC=C2,5.26244,2.11997,1.52545,3.2067,64.87,-0.2225,-0.0215,0.201,763.3916,0.098036,-361.456598,-361.451069,-361.450125,-361.48607,21.87,-1396.936062949,-1405.0215164141,-1412.133075911,-1308.421525936 -gdb_20343,c1cnn2c1C=CC2,5.19707,2.24055,1.5811,2.6004,70.33,-0.2161,-0.026,0.1901,757.1159,0.111329,-341.613845,-341.608277,-341.607332,-341.643352,22.115,-1483.3390321771,-1492.2885655351,-1499.992493528,-1388.108893846 -gdb_20344,c1c2n(nn1)CC=C2,5.37952,2.22959,1.59202,5.0113,65.87,-0.2339,-0.0407,0.1932,737.6307,0.099273,-357.647659,-357.642231,-357.641287,-357.67708,21.158,-1355.953450159,-1364.101654524,-1371.213214021,-1267.0467200211 -gdb_20345,c1c2c(n[nH]1)CC=C2,5.15508,2.13551,1.52417,1.6642,69.92,-0.2067,-0.0007,0.206,776.458,0.111229,-341.611251,-341.60556,-341.604616,-341.640732,22.989,-1481.711273831,-1490.5836235821,-1498.288179084,-1386.4648202661 -gdb_20346,c1c2c(no1)CC=C2,5.19136,2.13236,1.52573,3.1974,65.89,-0.2292,-0.0242,0.2049,762.2258,0.098213,-361.461549,-361.456082,-361.455138,-361.490936,21.825,-1400.042860008,-1408.167219031,-1415.278778528,-1311.47498473 -gdb_20347,c1nc2n(n1)CC=C2,5.29981,2.30318,1.62181,3.6692,64.88,-0.2367,-0.0402,0.1965,728.479,0.099958,-357.674383,-357.668999,-357.668055,-357.703792,20.863,-1372.723000675,-1380.898815436,-1388.010374933,-1283.8087404291 -gdb_20348,c1c2c(n[nH]1)C=CC2,5.14873,2.13595,1.52381,2.2808,69.74,-0.213,-0.0041,0.2089,776.7685,0.111333,-341.611464,-341.605791,-341.604847,-341.640937,22.899,-1481.844933248,-1490.7285781611,-1498.433133663,-1386.5934596111 -gdb_20349,c1c2c(no1)C=CC2,5.18276,2.13377,1.52568,3.8107,65.55,-0.2463,-0.0308,0.2155,762.3892,0.098357,-361.461789,-361.456347,-361.455403,-361.491162,21.701,-1400.193462168,-1408.333508916,-1415.445068413,-1311.616801764 -gdb_20350,c1cnn2c1CC=C2,5.19542,2.23626,1.57855,2.6845,69.88,-0.2185,-0.0145,0.204,758.6824,0.111033,-341.6124,-341.606829,-341.605885,-341.641875,22.286,-1482.432281672,-1491.379932503,-1499.084488005,-1387.1820630531 -gdb_20351,c1nc2n(n1)C=CC2,5.30559,2.29776,1.61939,3.2853,64.51,-0.2371,-0.0284,0.2087,729.7763,0.099499,-357.672327,-357.666914,-357.66597,-357.701719,21.142,-1371.432842171,-1379.590459171,-1386.702018668,-1282.5079142721 -gdb_20352,c1c2n(nn1)C=CC2,5.37795,2.22614,1.58985,5.0975,65.38,-0.2447,-0.0335,0.2113,739.0266,0.098969,-357.645796,-357.640366,-357.639422,-357.675196,21.301,-1354.784400892,-1362.931350239,-1370.042909736,-1265.8644930651 -gdb_20353,c1cn[nH]c1C2CC2,5.98516,1.41455,1.25834,2.8828,71.43,-0.2222,0.0232,0.2455,968.5683,0.133521,-342.793265,-342.786434,-342.78549,-342.824882,25.869,-1595.5840770431,-1605.5181720221,-1614.408719534,-1488.3070209301 -gdb_20354,c1cnoc1C2CC2,6.04428,1.47035,1.3041,3.0805,68.76,-0.2387,-0.0071,0.2316,931.7265,0.120437,-362.648945,-362.642349,-362.641404,-362.680236,24.739,-1517.2929166581,-1526.4859235081,-1534.782847506,-1416.5488567441 -gdb_20355,c1c([nH]nn1)C2CC2,6.24069,1.3793,1.24028,5.0873,67.38,-0.238,0.0062,0.2442,961.2041,0.121358,-358.829778,-358.823047,-358.822103,-358.862333,24.795,-1469.892141816,-1478.999807442,-1487.297358949,-1369.581063112 -gdb_20356,c1c(onn1)C2CC2,6.30777,1.44965,1.29915,4.2985,65.42,-0.255,-0.0339,0.2211,916.847,0.107827,-378.691204,-378.684605,-378.683661,-378.722469,24.367,-1395.2066481451,-1403.508592215,-1411.213147717,-1300.8236469641 -gdb_20357,c1c(cn[nH]1)C2CC2,6.02834,1.36362,1.21955,2.2604,70.77,-0.22,0.0265,0.2465,989.066,0.133551,-342.791148,-342.784337,-342.783392,-342.822708,25.869,-1594.2556404901,-1604.2022856491,-1613.092205652,-1486.942816364 -gdb_20358,c1c(nn[nH]1)C2CC2,6.21613,1.38704,1.24594,4.0975,67.09,-0.2362,0.0009,0.2371,960.3198,0.121258,-358.829751,-358.823068,-358.822123,-358.86153,24.89,-1469.875199073,-1479.012985131,-1487.309909129,-1369.0771733851 -gdb_20359,c1c(con1)C2CC2,5.96918,1.37871,1.2012,3.3238,66.15,-0.2497,-0.0085,0.2412,977.5886,0.120417,-362.640928,-362.63427,-362.633326,-362.672722,24.71,-1512.262177005,-1521.4162782971,-1529.713829804,-1411.8337541181 -gdb_20360,c1c(nno1)C2CC2,6.076,1.41066,1.23717,3.8487,63.07,-0.2591,-0.0363,0.2228,945.2922,0.107721,-378.684759,-378.678112,-378.677168,-378.716803,24.304,-1391.16235264,-1399.4341762781,-1407.13873178,-1297.2681809701 -gdb_20361,c1nc([nH]n1)C2CC2,6.25108,1.44388,1.29205,3.1104,67.11,-0.2427,0.015,0.2577,934.9114,0.122313,-358.860928,-358.854335,-358.853391,-358.892344,24.456,-1489.439047166,-1498.633309034,-1506.930860541,-1388.413235711 -gdb_20362,c1nc(on1)C2CC2,6.22067,1.50579,1.3399,2.2717,63.92,-0.2686,-0.0217,0.2469,898.9683,0.109039,-378.714664,-378.708237,-378.707293,-378.74585,23.545,-1409.9280092851,-1418.337884903,-1426.042440405,-1315.4954348931 -gdb_20363,c1c[nH]nc1C2CC2,6.00792,1.40091,1.2483,1.8377,71.02,-0.2258,0.0282,0.254,974.67,0.133417,-342.794494,-342.78771,-342.786766,-342.825833,25.976,-1596.355285604,-1606.318873506,-1615.209421018,-1488.903781989 -gdb_20364,c1[nH]nc(n1)C2CC2,6.15801,1.45961,1.30086,2.251,66.77,-0.2395,0.0098,0.2492,932.5742,0.122061,-358.858735,-358.852111,-358.851167,-358.890354,24.595,-1488.062919929,-1497.237729018,-1505.535280525,-1387.1644928011 -gdb_20365,c1c(n[nH]n1)C2CC2,6.17701,1.40382,1.2577,0.6871,66.79,-0.2428,0.001,0.2438,952.8615,0.122036,-358.836233,-358.829616,-358.828672,-358.867637,24.633,-1473.942712411,-1483.121914063,-1491.41946557,-1372.9093708481 -gdb_20366,C1CC1c2n[nH]nn2,6.31099,1.47133,1.3168,1.793,63.34,-0.2627,-0.023,0.2397,908.0222,0.109943,-374.878651,-374.872216,-374.871272,-374.909862,23.567,-1351.956217829,-1360.360445866,-1368.065001368,-1257.179140996 -gdb_20367,c1conc1C2CC2,6.09551,1.39901,1.25037,2.9905,67.12,-0.2564,-0.0052,0.2512,958.1348,0.120382,-362.645686,-362.639118,-362.638174,-362.676846,24.826,-1515.247864827,-1524.458441929,-1532.755993436,-1414.4216012341 -gdb_20368,c1nc(no1)C2CC2,6.27493,1.45031,1.29827,0.9117,62.9,-0.2686,-0.0245,0.244,920.0091,0.108924,-378.711028,-378.70454,-378.703595,-378.742909,23.577,-1407.646386561,-1416.0179841301,-1423.721912123,-1313.649930924 -gdb_20369,c1c(non1)C2CC2,6.16221,1.40434,1.25732,4.1018,63.34,-0.2764,-0.0401,0.2362,938.8766,0.108292,-378.669807,-378.663344,-378.6624,-378.701012,23.892,-1381.779838072,-1390.167123366,-1397.871678868,-1287.359186351 -gdb_20370,C1CC1c2nnon2,6.39112,1.43971,1.29458,3.2013,59.92,-0.2877,-0.0685,0.2191,907.1051,0.095889,-394.715088,-394.708645,-394.707701,-394.746745,23.195,-1261.589901757,-1269.100556978,-1276.212116475,-1173.830258071 -gdb_20371,c1cnn(c1)C2CC2,6.03749,1.47715,1.31155,2.3282,71.41,-0.2309,0.0227,0.2536,941.8638,0.133049,-342.785378,-342.778688,-342.777744,-342.817058,25.397,-1590.63491356,-1600.657487308,-1609.54803482,-1483.397390514 -gdb_20372,c1cn(nn1)C2CC2,6.27713,1.47114,1.3176,4.6961,67.31,-0.2534,0.0009,0.2543,921.6501,0.121022,-358.822433,-358.815903,-358.814959,-358.85378,24.416,-1465.283088211,-1474.516883146,-1482.814434653,-1364.213978635 -gdb_20373,c1ncn(n1)C2CC2,6.22578,1.48209,1.32405,3.4169,66.45,-0.2527,0.0074,0.2601,918.3321,0.12172,-358.846983,-358.840397,-358.839453,-358.880003,24.086,-1480.688434161,-1489.887088592,-1498.184640099,-1380.669147142 -gdb_20374,c1nncn1C2CC2,6.2443,1.44857,1.29803,6.1553,65.91,-0.248,0.0159,0.264,928.3132,0.121212,-358.835303,-358.828691,-358.827747,-358.867214,24.414,-1473.359129041,-1482.541468238,-1490.839019745,-1372.643934541 -gdb_20375,c1nnnn1C2CC2,6.40044,1.47547,1.32636,6.0818,62.8,-0.2803,-0.0144,0.2659,901.3742,0.108988,-374.863311,-374.85685,-374.855906,-374.895059,23.439,-1342.330229769,-1350.718142572,-1358.422698074,-1247.890125269 -gdb_20376,c1cnn(n1)C2CC2,6.15693,1.54699,1.37147,0.6284,68.03,-0.2449,-0.0011,0.2438,898.2333,0.121665,-358.831783,-358.825301,-358.824357,-358.863247,24.071,-1471.150297361,-1480.414212728,-1488.711764235,-1370.154606338 -gdb_20377,c1nnn(n1)C2CC2,6.33997,1.55032,1.3828,2.8949,63.68,-0.2745,-0.0241,0.2504,877.1863,0.109525,-374.870548,-374.864151,-374.863207,-374.902376,23.127,-1346.871512402,-1355.299585781,-1363.004141283,-1252.481608622 -gdb_20378,C1CC1n2nnnn2,6.52637,1.54263,1.38523,5.1546,59.94,-0.3039,-0.0448,0.2591,860.636,0.096762,-390.892123,-390.885831,-390.884887,-390.923536,22.462,-1211.805847733,-1219.410629304,-1226.522188801,-1123.5329016851 -gdb_20379,c1c2c([nH]n1)CCC2,4.71015,1.97788,1.43769,2.647,70.05,-0.2202,0.0276,0.2478,845.3569,0.135469,-342.814666,-342.808471,-342.807527,-342.844921,24.25,-1609.013397152,-1619.3465878551,-1628.237135367,-1500.8816737811 -gdb_20380,c1c2c(on1)CCC2,4.72852,2.00128,1.44976,3.5441,66.41,-0.2388,-0.0055,0.2333,827.7506,0.122199,-362.665741,-362.659688,-362.658744,-362.696014,23.287,-1527.8325578221,-1537.3663020591,-1545.663853566,-1426.4496937461 -gdb_20381,C1Cc2c(nn[nH]2)C1,4.75132,2.03325,1.46929,4.6739,66.33,-0.2358,0.0024,0.2382,817.394,0.123179,-358.850146,-358.844081,-358.843137,-358.88037,23.369,-1482.673245128,-1492.1988317481,-1500.496383255,-1380.8994429451 -gdb_20382,C1Cc2c(onn2)C1,4.68697,2.0548,1.47291,4.2979,63.62,-0.2477,-0.0362,0.2115,803.2608,0.10891,-378.708335,-378.701988,-378.701044,-378.738885,23.601,-1405.956504824,-1414.416581162,-1422.121136664,-1311.1248347081 -gdb_20383,c1c2c([nH]n1)CCN2,4.88088,2.03031,1.47145,2.9775,66.86,-0.1855,0.0269,0.2124,812.6564,0.124074,-358.848036,-358.841952,-358.841008,-358.878099,23.806,-1481.349201138,-1490.862865087,-1499.160416594,-1379.4743700061 -gdb_20384,c1c2c(on1)CCN2,4.89358,2.05428,1.48325,3.8789,63.31,-0.2031,-0.0067,0.1964,795.4118,0.110815,-378.697632,-378.691723,-378.690779,-378.727672,22.767,-1399.240275997,-1407.9752012771,-1415.679756779,-1304.088576291 -gdb_20385,C1CNc2c1[nH]nn2,4.93597,2.09412,1.50904,4.9354,63.23,-0.1991,0.0021,0.2012,783.5134,0.111865,-374.885544,-374.879624,-374.878679,-374.915515,22.848,-1356.281637366,-1365.009032538,-1372.712960531,-1260.7264493731 -gdb_20386,C1CNc2c1onn2,4.89564,2.1174,1.5153,4.7871,60.25,-0.2135,-0.037,0.1765,768.5863,0.097957,-394.740159,-394.73418,-394.733235,-394.770258,22.624,-1277.322179896,-1285.123999293,-1292.234931281,-1188.5848771881 -gdb_20387,c1c2c([nH]n1)NCC2,4.88224,2.03258,1.47051,3.2791,66.77,-0.1895,0.0413,0.2309,813.2191,0.124014,-358.851348,-358.845203,-358.844259,-358.881495,23.93,-1483.427510946,-1492.9028968461,-1501.200448353,-1381.60539057 -gdb_20388,C1CNc2c1nn[nH]2,4.91822,2.09046,1.50277,5.2269,63.41,-0.2036,0.0139,0.2176,785.5654,0.111586,-374.885692,-374.879689,-374.878745,-374.915759,23.14,-1356.374508698,-1365.049820623,-1372.754376125,-1260.879561569 -gdb_20389,c1c2c(on1)NCC2,4.90468,2.06435,1.48824,4.1989,63.64,-0.2036,0.0109,0.2145,793.9513,0.11082,-378.706255,-378.700313,-378.699368,-378.736277,22.941,-1404.651286104,-1413.365503587,-1421.06943158,-1309.488291236 -gdb_20390,C1CC2=C(N1)ON=N2,3.53544,1.91755,1.26888,4.8016,67.01,-0.223,-0.0574,0.1655,883.071,0.097093,-394.797191,-394.790161,-394.789217,-394.828855,24.923,-1313.110273184,-1320.2525806221,-1327.364140119,-1225.355022061 -gdb_20391,c1c2c([nH]n1)OCC2,4.94626,2.07388,1.49008,2.5939,62.42,-0.2026,0.0394,0.242,791.2009,0.111218,-378.727796,-378.721655,-378.720711,-378.758415,23.018,-1418.168457473,-1426.757800665,-1434.462356167,-1323.3800854781 -gdb_20392,C1COc2c1nn[nH]2,4.97202,2.13081,1.51998,4.143,59.09,-0.2178,0.0093,0.2271,764.7559,0.098699,-394.760115,-394.754041,-394.753097,-394.791335,22.235,-1289.8447495,-1297.586955542,-1304.6985150391,-1201.8108843811 -gdb_20393,c1c2c([nH]n1)CCO2,4.94301,2.06802,1.48952,3.51,62.88,-0.2005,0.02,0.2205,790.967,0.111207,-378.722958,-378.716905,-378.715961,-378.753218,22.978,-1415.1325689311,-1423.777132915,-1431.481688417,-1320.118921205 -gdb_20394,c1c2c(on1)CCO2,4.94789,2.09081,1.49942,3.3643,59.45,-0.2181,-0.0138,0.2043,774.5867,0.09787,-398.571223,-398.565302,-398.564358,-398.601674,21.969,-1332.188429311,-1340.027271739,-1347.1388312361,-1244.032199937 -gdb_20395,C1COc2c1[nH]nn2,5.00088,2.13585,1.52814,5.8562,59.2,-0.2167,-0.0063,0.2104,762.2604,0.099044,-394.759431,-394.753524,-394.75258,-394.789735,21.935,-1289.4155333441,-1297.2625333891,-1304.3740928861,-1200.8068699811 -gdb_20396,C1COc2c1onn2,4.95031,2.15903,1.5337,4.9059,56.41,-0.2296,-0.0455,0.1841,747.7041,0.085006,-414.612893,-414.606887,-414.605943,-414.643519,21.817,-1209.732557997,-1216.628881907,-1223.1474453991,-1128.0635166651 -gdb_20397,c1c2c(on1)OCC2,4.96354,2.10726,1.50715,4.5481,59.1,-0.2207,0.0051,0.2258,772.8169,0.098081,-398.580733,-398.574737,-398.573792,-398.611803,21.901,-1338.1560399011,-1345.9478191541,-1353.0587511421,-1250.3882385981 -gdb_20398,C1CC2=C(O1)ON=N2,3.63141,1.92692,1.28281,4.8425,62.52,-0.2401,-0.0715,0.1686,861.4272,0.084602,-414.673324,-414.666497,-414.665552,-414.705013,23.594,-1247.653554376,-1254.034693397,-1260.5526293801,-1166.651555111 -gdb_20399,c1c2c(n[nH]1)CCC2,4.66275,2.01167,1.45415,1.9435,70.23,-0.2274,0.0229,0.2502,839.3617,0.135215,-342.816915,-342.810749,-342.809805,-342.847045,24.459,-1610.424664893,-1620.776053357,-1629.666600869,-1502.214502897 -gdb_20400,c1c2c(n[nH]1)NCC2,4.84236,2.07157,1.49056,2.1065,67.01,-0.1899,0.0309,0.2209,806.1635,0.123709,-358.857767,-358.851584,-358.85064,-358.887829,24.266,-1487.455491217,-1496.907031775,-1505.204583282,-1385.5800325761 -gdb_20401,c1c2c(n[nH]1)OCC2,4.90934,2.112,1.50813,3.4194,62.73,-0.2097,0.0231,0.2328,785.0717,0.111075,-378.73332,-378.727199,-378.726255,-378.763674,23.181,-1421.634817189,-1430.236710561,-1437.941266063,-1326.680155309 -gdb_20402,c1c2c(no1)CCC2,4.69753,2.00713,1.4569,3.4809,66.13,-0.2506,-0.0088,0.2417,824.3653,0.122099,-362.667766,-362.661806,-362.660862,-362.697805,23.389,-1529.103263547,-1538.6953661211,-1546.992917628,-1427.5735623651 -gdb_20403,c1c2c(no1)NCC2,4.8889,2.06444,1.49051,4.0836,63.09,-0.2207,0.004,0.2248,792.2293,0.110881,-378.710798,-378.70493,-378.703986,-378.740677,22.982,-1407.5020594911,-1416.26271264,-1423.967268142,-1312.2493308361 -gdb_20404,c1c2c(no1)OCC2,4.95022,2.10501,1.50721,4.8656,58.93,-0.2467,-0.0065,0.2402,771.6765,0.098213,-398.584025,-398.578191,-398.577247,-398.61438,21.826,-1340.2217995291,-1348.11523524,-1355.226794737,-1252.005329291 -gdb_20405,c1c2c(n[nH]1)CCN2,4.83169,2.06467,1.48591,2.1446,67.17,-0.1868,0.0273,0.2141,807.614,0.123648,-358.85262,-358.84647,-358.845526,-358.882657,24.261,-1484.225702394,-1493.697950749,-1501.995502256,-1382.334556028 -gdb_20406,c1c2c(n[nH]1)CCO2,4.89314,2.10136,1.50193,0.5636,63.03,-0.2037,0.0204,0.2242,786.6256,0.110904,-378.727743,-378.721643,-378.720699,-378.75803,23.297,-1418.135199496,-1426.750270557,-1434.454826059,-1323.1384945131 -gdb_20407,C1Cc2c(n[nH]n2)C1,4.71946,2.07005,1.48783,0.9436,66.06,-0.2459,-0.0036,0.2423,810.6157,0.123592,-358.858131,-358.852109,-358.851165,-358.888236,23.323,-1487.683904493,-1497.236474,-1505.534025507,-1385.8354287391 -gdb_20408,C1CNc2c1n[nH]n2,4.8988,2.13188,1.52513,1.8443,63.06,-0.2049,0.0036,0.2085,777.7902,0.111965,-374.897228,-374.891167,-374.890223,-374.927264,23.221,-1363.613452522,-1372.252368925,-1379.956924427,-1268.099052614 -gdb_20409,C1COc2c1n[nH]n2,4.96133,2.17212,1.54126,1.9793,58.82,-0.2252,-0.0049,0.2202,757.5328,0.099264,-394.771117,-394.765067,-394.764123,-394.801775,22.141,-1296.748603518,-1304.505869776,-1311.617429273,-1208.3620783411 -gdb_20410,c1c2c(no1)CCN2,4.87763,2.05986,1.48834,4.0129,63.26,-0.2087,-0.0029,0.2058,792.8519,0.110695,-378.703982,-378.698121,-378.697177,-378.733856,23.038,-1403.224958147,-1411.990003859,-1419.694559361,-1307.969091947 -gdb_20411,c1c2c(no1)CCO2,4.93484,2.09629,1.50343,3.0356,59.29,-0.2284,-0.0118,0.2167,772.3807,0.097929,-398.577453,-398.571642,-398.570697,-398.607604,22.036,-1336.097810381,-1344.005678799,-1351.116610787,-1247.753328307 -gdb_20412,C1Cc2c(non2)C1,4.69941,2.06778,1.48764,4.538,62.35,-0.2877,-0.0418,0.2459,798.0189,0.109816,-378.693321,-378.68745,-378.686506,-378.723329,22.691,-1396.5350846981,-1405.29385532,-1412.998410822,-1301.363304704 -gdb_20413,C1CNc2c1non2,4.88644,2.12599,1.52049,5.3767,59.56,-0.2365,-0.0297,0.2068,766.6952,0.098495,-394.735154,-394.729358,-394.728414,-394.765007,22.375,-1274.1814973511,-1282.098150895,-1289.209710392,-1185.2898274291 -gdb_20414,C1COc2c1non2,4.93919,2.16681,1.53596,5.1746,55.49,-0.2636,-0.0422,0.2214,746.8897,0.085735,-414.606324,-414.600522,-414.599577,-414.63704,21.211,-1205.610451376,-1212.634787122,-1219.152723105,-1123.9978858541 -gdb_20415,c1cn[nH]c1N2CC2,6.09633,1.52002,1.29182,3.1688,67.85,-0.211,0.0305,0.2415,918.6715,0.121714,-358.82739,-358.820713,-358.819769,-358.858796,24.955,-1468.393650324,-1477.5352014361,-1485.832752943,-1367.361563779 -gdb_20416,c1cnoc1N2CC2,6.17915,1.56344,1.31442,3.7398,65.4,-0.2233,0.0023,0.2256,893.2213,0.108601,-378.68213,-378.675636,-378.674691,-378.713461,23.86,-1389.512631479,-1397.880463994,-1405.584391987,-1295.171045892 -gdb_20417,c1c([nH]nn1)N2CC2,6.27731,1.51682,1.29687,5.1698,64.18,-0.2281,0.0062,0.2343,899.4067,0.10961,-374.862572,-374.856069,-374.855125,-374.893822,23.914,-1341.866500618,-1350.228058043,-1357.932613545,-1247.113896636 -gdb_20418,c1c(onn1)N2CC2,6.40147,1.54658,1.31003,4.9276,62.25,-0.2393,-0.0261,0.2133,878.2923,0.095944,-394.723692,-394.717178,-394.716233,-394.754917,23.567,-1266.988989193,-1274.455091275,-1281.566023263,-1178.958261619 -gdb_20419,c1c(cn[nH]1)N2CC2,6.07338,1.49123,1.26176,2.5956,67.5,-0.2024,0.0249,0.2273,931.0679,0.121615,-358.822755,-358.816059,-358.815115,-358.854299,25.021,-1465.485146109,-1474.61477455,-1482.912326057,-1364.5396558061 -gdb_20420,c1c(nn[nH]1)N2CC2,6.31799,1.5221,1.35556,2.7074,63.96,-0.2415,-0.002,0.2395,885.2614,0.109538,-374.864062,-374.857544,-374.856599,-374.897001,23.825,-1342.801489028,-1351.1536338181,-1358.857561811,-1249.108747747 -gdb_20421,c1c(con1)N2CC2,6.13213,1.48223,1.25974,3.686,63.74,-0.224,-0.009,0.215,918.8034,0.108512,-378.672537,-378.66607,-378.665125,-378.703796,23.868,-1383.492937642,-1391.8777129,-1399.581640893,-1289.106171407 -gdb_20422,c1c(nno1)N2CC2,6.31947,1.51227,1.3481,2.6627,60.59,-0.2618,-0.0408,0.221,875.0871,0.09594,-394.718291,-394.711889,-394.710944,-394.749724,23.305,-1263.5998130841,-1271.136196174,-1278.247128162,-1175.699607382 -gdb_20423,c1nc([nH]n1)N2CC2,6.36229,1.55055,1.36582,2.5227,63.25,-0.2428,0.0143,0.2571,877.3033,0.110508,-374.895204,-374.888743,-374.887799,-374.927173,23.462,-1362.343374306,-1370.731287109,-1378.435842611,-1268.041949295 -gdb_20424,c1nc(on1)N2CC2,6.386,1.60708,1.35367,3.0898,60.7,-0.2505,-0.0113,0.2392,860.3317,0.09738,-394.74949,-394.743188,-394.742244,-394.780593,22.57,-1283.177466375,-1290.776600365,-1297.888159862,-1195.070182703 -gdb_20425,c1c[nH]nc1N2CC2,6.03317,1.55039,1.31185,2.0918,67.83,-0.2084,0.0289,0.2373,910.5337,0.121616,-358.829403,-358.822737,-358.821793,-358.860703,25.071,-1469.656825941,-1478.805279652,-1487.102831159,-1368.558223442 -gdb_20426,c1[nH]nc(n1)N2CC2,6.19878,1.60427,1.34617,2.5674,63.63,-0.2193,0.0136,0.2329,876.708,0.110342,-374.893162,-374.886708,-374.885764,-374.92436,23.666,-1361.062000928,-1369.454306294,-1377.158861796,-1266.276766478 -gdb_20427,c1c(n[nH]n1)N2CC2,6.26632,1.54406,1.31493,1.4844,63.72,-0.2237,0.0011,0.2248,891.6847,0.110218,-374.870201,-374.86371,-374.862766,-374.90152,23.748,-1346.653766779,-1355.022854312,-1362.727409814,-1251.944460918 -gdb_20428,C1CN1c2n[nH]nn2,6.40517,1.59879,1.34881,2.476,60.1,-0.2392,-0.0232,0.216,859.5621,0.098167,-390.910949,-390.904624,-390.90368,-390.94226,22.639,-1223.619332167,-1231.203405941,-1238.314965438,-1135.282380201 -gdb_20429,c1conc1N2CC2,6.14302,1.54274,1.3083,2.7224,64.14,-0.2371,-0.0029,0.2342,897.6327,0.108668,-378.680477,-378.67406,-378.673116,-378.711513,23.833,-1388.475359102,-1396.89150981,-1404.596065312,-1293.94865836 -gdb_20430,c1nc(no1)N2CC2,6.32925,1.58971,1.34143,1.7532,59.97,-0.247,-0.0192,0.2279,865.2679,0.097326,-394.745974,-394.739716,-394.738772,-394.77695,22.581,-1280.971144731,-1288.597889117,-1295.709448614,-1192.784167416 -gdb_20431,c1c(non1)N2CC2,6.30179,1.53227,1.30695,4.0116,60.42,-0.2536,-0.0385,0.2151,882.7704,0.096563,-394.703761,-394.697453,-394.696509,-394.734806,22.921,-1254.482107314,-1262.07747625,-1269.189035747,-1166.33842812 -gdb_20432,C1CN1c2nnon2,6.41813,1.58332,1.33987,3.6969,56.99,-0.2649,-0.0654,0.1995,851.6872,0.084258,-410.74823,-410.741991,-410.741047,-410.779285,22.2,-1133.782633691,-1140.532120495,-1147.050683987,-1052.022603554 -gdb_20433,c1cnn2c1CCC2,4.7126,2.10771,1.50709,2.9722,70.43,-0.2287,0.0323,0.2611,818.9618,0.135427,-342.821092,-342.815027,-342.814083,-342.851268,23.614,-1613.045769986,-1623.460536859,-1632.351084371,-1504.864473404 -gdb_20434,c1cnn2c1NCC2,4.88283,2.16617,1.54207,3.5299,67.1,-0.1986,0.0399,0.2385,787.2373,0.12397,-358.858273,-358.852311,-358.851367,-358.888275,23.218,-1487.773010771,-1497.363230818,-1505.660782325,-1385.8599015901 -gdb_20435,c1cnn2c1OCC2,4.93449,2.20728,1.56082,2.7211,62.94,-0.2143,0.0326,0.2469,766.294,0.11118,-378.732373,-378.726454,-378.72551,-378.762577,22.269,-1421.040566166,-1429.769216356,-1437.473771858,-1325.9917779361 -gdb_20436,c1nc2n(n1)CCC2,4.79151,2.16306,1.54088,3.7191,65.55,-0.2483,0.0194,0.2677,790.6695,0.124049,-358.883099,-358.877178,-358.876233,-358.913257,22.43,-1503.351549205,-1512.967497121,-1521.264421119,-1401.536331428 -gdb_20437,c1nc2n(n1)CCN2,4.97782,2.22981,1.58209,4.2351,62.15,-0.2176,0.0288,0.2464,757.7676,0.112632,-374.923087,-374.917282,-374.916338,-374.953025,22.017,-1379.840207753,-1388.63976646,-1396.344321962,-1284.2643119631 -gdb_20438,c1nc2n(n1)CCO2,5.02972,2.27456,1.60177,4.1923,58.01,-0.2369,0.0197,0.2566,737.3829,0.099903,-394.795657,-394.789885,-394.788941,-394.825906,20.969,-1312.147674378,-1320.079388138,-1327.190947635,-1223.50449802 -gdb_20439,c1c2n(nn1)CCC2,4.85861,2.09722,1.51699,5.3485,66.06,-0.2462,0.0099,0.2561,799.1679,0.123406,-358.855465,-358.849531,-358.848587,-358.885577,22.68,-1486.010965499,-1495.618755798,-1503.916307305,-1384.166882308 -gdb_20440,c1c2n(nn1)CCN2,5.04359,2.15186,1.55032,5.8404,62.98,-0.2157,0.0149,0.2306,768.3502,0.111853,-374.891656,-374.885808,-374.884864,-374.921607,22.346,-1360.116972374,-1368.889548194,-1376.594103696,-1264.549234201 -gdb_20441,c1c2n(nn1)CCO2,5.09814,2.19183,1.56837,5.189,58.97,-0.233,0.0061,0.2391,747.8579,0.099034,-394.764092,-394.758291,-394.757346,-394.794258,21.38,-1292.340352793,-1300.253868792,-1307.36480078,-1203.645093188 -gdb_20442,C1NC1C1=CC=NN1,6.09242,1.46052,1.27879,3.8451,67.68,-0.2267,0.0235,0.2502,933.8267,0.122675,-358.836224,-358.829698,-358.828754,-358.867285,24.552,-1473.93706483,-1483.1733698011,-1491.470921308,-1372.68848768 -gdb_20443,C1NC1C1=CC=NO1,6.26151,1.46386,1.29543,4.2419,65.18,-0.2455,-0.0136,0.2319,916.9722,0.109139,-378.684136,-378.677667,-378.676723,-378.715425,23.773,-1390.7714145331,-1399.154934773,-1406.859490275,-1296.403473568 -gdb_20444,C1NC1C1=CN=NN1,6.35997,1.40409,1.24388,5.9345,63.94,-0.2442,-0.0007,0.2435,935.604,0.110187,-374.868187,-374.861658,-374.860714,-374.899663,23.795,-1345.389963653,-1353.735205844,-1361.439761346,-1250.779176705 -gdb_20445,C1NC1C1=CN=NO1,6.53997,1.44545,1.29282,5.2154,61.74,-0.2606,-0.0394,0.2212,901.0019,0.096592,-394.725825,-394.719382,-394.718438,-394.757045,23.324,-1268.32746589,-1275.838121111,-1282.949680608,-1180.293600771 -gdb_20446,C1NC1C1=CNN=C1,6.18591,1.379,1.22372,3.5719,67.35,-0.2253,0.025,0.2502,964.745,0.122371,-358.831101,-358.824437,-358.823493,-358.862575,24.854,-1470.722336223,-1479.872044952,-1488.169596459,-1369.73292029 -gdb_20447,C1NC1C1=CNN=N1,6.35357,1.41398,1.25477,3.0811,63.49,-0.241,0.0019,0.2429,932.191,0.110266,-374.870674,-374.864207,-374.863263,-374.901899,23.803,-1346.950578536,-1355.3347262851,-1363.039281787,-1252.182286829 -gdb_20448,C1NC1C1=CON=C1,6.22369,1.38017,1.21861,4.0345,63.12,-0.2462,-0.0089,0.2374,951.1238,0.109271,-378.681534,-378.675074,-378.67413,-378.712836,23.709,-1389.138636115,-1397.527803936,-1405.232359438,-1294.778852767 -gdb_20449,C1NC1C1=CON=N1,6.3101,1.41677,1.25173,3.8445,59.87,-0.2578,-0.0371,0.2207,919.0853,0.096615,-394.725415,-394.71898,-394.718036,-394.756728,23.284,-1268.0701872,-1275.585862493,-1282.69742199,-1180.094680418 -gdb_20450,C1NC1C1=NC=NN1,6.26873,1.49793,1.31568,3.643,62.99,-0.2493,0.009,0.2583,900.0255,0.111244,-374.900401,-374.894059,-374.893115,-374.931326,23.328,-1365.604538579,-1374.067124953,-1381.771680455,-1270.647994172 -gdb_20451,C1NC1C1=NC=NO1,6.45657,1.49904,1.33252,3.1352,60.35,-0.2695,-0.0285,0.241,883.9266,0.097744,-394.749374,-394.743079,-394.742135,-394.780528,22.578,-1283.104675331,-1290.708201884,-1297.819761381,-1195.029394618 -gdb_20452,C1NC1C1=NNC=C1,6.18332,1.41195,1.25178,1.0836,67.53,-0.2304,0.0257,0.2561,951.6942,0.122234,-358.834437,-358.827787,-358.826843,-358.865769,24.963,-1472.815706247,-1481.974200102,-1490.271751609,-1371.737184036 -gdb_20453,C1NC1C1=NNC=N1,6.35495,1.45774,1.29177,1.9053,63.26,-0.2434,0.0065,0.2499,916.9796,0.11088,-374.894878,-374.88842,-374.887476,-374.926288,23.579,-1362.138806372,-1370.528601702,-1378.233157204,-1267.48660383 -gdb_20454,C1NC1C1=NNN=C1,6.3479,1.4199,1.26258,1.7409,63.28,-0.247,-0.0011,0.2459,928.5911,0.110874,-374.875938,-374.869474,-374.86853,-374.90722,23.611,-1350.253785912,-1358.639816188,-1366.34437169,-1255.521262218 -gdb_20455,C1NC1C1=NOC=C1,6.27816,1.41069,1.255,2.2809,63.53,-0.2556,-0.0079,0.2477,934.7158,0.109153,-378.685005,-378.678558,-378.677614,-378.716182,23.84,-1391.316719854,-1399.714045292,-1407.418600794,-1296.878497881 -gdb_20456,C1NC1C1=NOC=N1,6.43645,1.45805,1.29083,2.0088,59.19,-0.2626,-0.0286,0.2341,902.3448,0.09759,-394.746137,-394.739769,-394.738825,-394.77796,22.649,-1281.073428698,-1288.631147094,-1295.742706591,-1193.417951506 -gdb_20457,C1NC1C1=NON=C1,6.33663,1.42105,1.26417,4.2751,59.73,-0.2735,-0.042,0.2314,913.9467,0.097057,-394.709161,-394.702827,-394.701883,-394.74035,22.915,-1257.870655914,-1265.449709616,-1272.561269113,-1169.817338016 -gdb_20458,C1NC1C1=NON=N1,6.6061,1.43948,1.28804,3.7589,56.43,-0.277,-0.0723,0.2047,890.3891,0.084555,-410.749908,-410.743584,-410.74264,-410.78161,22.263,-1134.835593793,-1141.531742332,-1148.050305824,-1053.481561979 -gdb_20459,C1c2c(nn[nH]2)CN1,4.96258,2.0356,1.48017,4.1792,62.39,-0.2335,-0.0025,0.2311,792.3075,0.111847,-374.881039,-374.87496,-374.874016,-374.911497,22.775,-1353.454709321,-1362.082330562,-1369.786886064,-1258.205118211 -gdb_20460,c1c2c(on1)CNC2,4.93208,2.00595,1.45963,2.8791,62.51,-0.2335,-0.0105,0.223,802.7507,0.110694,-378.696815,-378.690636,-378.689692,-378.728017,22.759,-1398.727601144,-1407.293098994,-1414.997654496,-1304.305066896 -gdb_20461,C1c2c(onn2)CN1,4.87132,2.05814,1.48274,3.4326,59.95,-0.2442,-0.0424,0.2019,778.7973,0.097289,-394.738543,-394.732031,-394.731086,-394.769593,23.206,-1276.308125352,-1283.775482452,-1290.88641444,-1188.167583703 -gdb_20462,C1c2c(n[nH]n2)CN1,4.92431,2.07197,1.49955,0.9067,62.15,-0.2356,-0.0084,0.2272,785.565,0.112324,-374.889521,-374.883524,-374.88258,-374.919738,22.689,-1358.777240659,-1367.456317638,-1375.16087314,-1263.37641988 -gdb_20463,c1c2c(no1)CNC2,4.90069,2.00668,1.4681,2.8012,62.13,-0.2436,-0.0132,0.2304,799.282,0.110982,-378.699594,-378.693711,-378.692767,-378.729615,22.688,-1400.471448655,-1409.222689169,-1416.927244671,-1305.307826278 -gdb_20464,C1c2c(non2)CN1,4.90163,2.06862,1.50068,3.4815,58.51,-0.2581,-0.0467,0.2114,772.8265,0.098623,-394.724016,-394.718225,-394.717281,-394.753986,22.023,-1267.192302109,-1275.112093198,-1282.223652695,-1178.37405074 -gdb_20465,C1OC1C1=CC=NN1,6.22296,1.47126,1.28786,2.6737,63.96,-0.2372,0.0101,0.2473,910.9278,0.109775,-378.715925,-378.709477,-378.708532,-378.74696,23.828,-1410.7192981341,-1419.1159960631,-1426.819924056,-1316.191969883 -gdb_20466,C1OC1C1=CC=NO1,6.37473,1.47767,1.3018,3.379,61.23,-0.2592,-0.0269,0.2323,894.304,0.096363,-398.564607,-398.558252,-398.557308,-398.595809,22.958,-1328.0368297671,-1335.603333289,-1342.714892786,-1240.351859652 -gdb_20467,C1OC1C1=CN=NN1,6.52904,1.40819,1.25117,4.7343,60.28,-0.2545,-0.0109,0.2436,913.6183,0.097324,-394.74805,-394.741628,-394.740684,-394.779419,23.015,-1282.273853415,-1289.7976863251,-1296.909245822,-1194.333487137 -gdb_20468,C1OC1C1=CN=NO1,6.66548,1.45905,1.29928,3.9123,57.79,-0.2761,-0.052,0.2241,878.3394,0.083756,-414.605351,-414.599006,-414.598062,-414.636542,22.531,-1204.999885119,-1211.683483478,-1218.2020469701,-1123.685386372 -gdb_20469,C1OC1C1=CNN=C1,6.32754,1.38792,1.23061,3.3962,63.63,-0.2362,0.0166,0.2528,941.6202,0.109512,-378.713043,-378.706465,-378.705521,-378.744535,24.066,-1408.9108171961,-1417.2259389551,-1424.930494457,-1314.670260558 -gdb_20470,C1OC1C1=CNN=N1,6.49406,1.42415,1.26167,3.2596,59.72,-0.252,-0.0068,0.2452,909.31,0.097365,-394.751119,-394.74474,-394.743795,-394.782329,23.032,-1284.1996785361,-1291.750494333,-1298.861426321,-1196.1595383271 -gdb_20471,C1OC1C1=CON=C1,6.37307,1.38805,1.22636,2.8055,59.42,-0.2577,-0.0182,0.2395,928.0532,0.096413,-398.561931,-398.55557,-398.554626,-398.59316,22.935,-1326.3576156831,-1333.9203541511,-1341.031913648,-1238.6895883111 -gdb_20472,C1OC1C1=CON=N1,6.45738,1.42455,1.25847,2.7188,56.18,-0.2705,-0.0462,0.2243,896.8345,0.083745,-414.604787,-414.598453,-414.597509,-414.636006,22.513,-1204.6459700431,-1211.336471001,-1217.855034493,-1123.349041548 -gdb_20473,C1OC1C1=NC=NO1,6.58095,1.51489,1.34091,2.2238,56.48,-0.2865,-0.0419,0.2446,860.9316,0.084869,-414.628264,-414.622069,-414.621125,-414.659358,21.802,-1219.3779988361,-1226.1557235451,-1232.674287037,-1138.0026317161 -gdb_20474,C1OC1C1=NNC=C1,6.27591,1.43767,1.26399,3.3051,63.73,-0.243,0.0098,0.2528,926.7862,0.109482,-378.7138,-378.707235,-378.706291,-378.745463,24.061,-1409.385841509,-1417.709120885,-1425.413676387,-1315.25258891 -gdb_20475,C1OC1C1=NNN=C1,6.48834,1.43065,1.26955,1.642,59.55,-0.2589,-0.0103,0.2487,905.689,0.098024,-394.756512,-394.750152,-394.749208,-394.787741,22.811,-1287.583834573,-1295.146573041,-1302.258132538,-1199.5556170351 -gdb_20476,C1OC1C1=NOC=C1,6.40433,1.42377,1.26206,2.3742,59.76,-0.2693,-0.0182,0.2511,911.2736,0.096265,-398.565047,-398.558688,-398.557744,-398.596207,23.072,-1328.312933727,-1335.876927213,-1342.98848671,-1240.601608234 -gdb_20477,C1OC1C1=NOC=N1,6.634,1.4582,1.29883,2.3266,55.58,-0.2803,-0.0382,0.242,881.2815,0.084764,-414.625876,-414.619635,-414.618691,-414.657424,21.836,-1217.879507344,-1224.6283666391,-1231.1469301311,-1136.7890293101 -gdb_20478,C1OC1C1=NON=C1,6.46886,1.43302,1.27102,3.1552,56.06,-0.2918,-0.0522,0.2397,891.0676,0.084159,-414.58819,-414.581945,-414.581001,-414.619352,22.151,-1194.23120317,-1200.9775524291,-1207.4961159211,-1112.898506662 -gdb_20479,C1OC1C1=NON=N1,6.75776,1.44946,1.29614,2.6859,52.64,-0.2974,-0.0822,0.2152,867.783,0.071686,-430.628643,-430.622425,-430.621481,-430.660217,21.488,-1071.011653403,-1076.8857651521,-1082.8113326391,-996.31486457 -gdb_20480,c1c2c([nH]n1)OCO2,5.23109,2.1628,1.55266,2.3331,55.32,-0.1978,0.0259,0.2238,735.6358,0.086901,-414.631224,-414.625411,-414.624467,-414.661126,21.759,-1221.235425476,-1228.252858623,-1234.771422115,-1139.112067628 -gdb_20481,c1c2c(on1)OCO2,5.23785,2.19484,1.56756,3.2719,52.26,-0.2142,-0.0103,0.2038,718.6401,0.073591,-434.480057,-434.474407,-434.473463,-434.509973,20.741,-1138.6477109681,-1144.878875338,-1150.804442825,-1063.270702379 -gdb_20482,C1OC2=C(O1)N=NO2,3.7323,2.00262,1.31886,3.3544,56.63,-0.227,-0.0914,0.1356,814.5421,0.059975,-450.577972,-450.571292,-450.570348,-450.609478,22.5,-1051.486083359,-1056.181733206,-1061.514304688,-983.484188047 -gdb_20483,c1c2c(n[nH]1)OCO2,5.18659,2.20412,1.56731,2.149,55.62,-0.2064,0.0196,0.226,731.0847,0.086648,-414.64143,-414.635479,-414.634535,-414.671533,22.024,-1227.63978233,-1234.570619235,-1241.0891827271,-1145.642553791 -gdb_20484,c1c2c(no1)OCO2,5.23598,2.19599,1.56378,3.5441,52.15,-0.2374,-0.0071,0.2303,718.7169,0.073792,-434.491703,-434.486033,-434.485089,-434.522208,20.563,-1145.955680782,-1152.1742949721,-1158.0998624591,-1070.948274994 -gdb_20485,C1Oc2c(n[nH]n2)O1,5.23612,2.27867,1.60739,1.529,52.06,-0.2268,-0.0123,0.2146,703.417,0.074957,-430.680404,-430.674665,-430.67372,-430.710474,20.802,-1103.492146752,-1109.666835312,-1115.59177529,-1027.851584383 -gdb_20486,C1Oc2c(non2)O1,5.22225,2.27281,1.60017,4.6443,48.75,-0.2651,-0.0408,0.2243,693.1758,0.061583,-450.516838,-450.511337,-450.510393,-450.54689,19.823,-1013.123948153,-1018.5594311111,-1023.8920025931,-944.209654755 -gdb_20487,c1c2c([nH]n1)COC2,5.07225,1.98819,1.45443,1.411,62.88,-0.2298,0.0171,0.2469,800.2056,0.111128,-378.724443,-378.71831,-378.717365,-378.755019,22.74,-1416.0644197961,-1424.65878306,-1432.362711053,-1321.249064914 -gdb_20488,C1c2c(nn[nH]2)CO1,5.12561,2.04424,1.48879,3.6567,59.36,-0.2447,-0.0097,0.235,772.1015,0.098787,-394.757765,-394.75179,-394.750846,-394.788205,21.864,-1288.3701033501,-1296.1744327831,-1303.28599228,-1199.846781211 -gdb_20489,c1c2c(on1)COC2,5.09608,2.01256,1.46946,1.8886,59.39,-0.2473,-0.0179,0.2295,782.0789,0.09785,-398.573299,-398.567364,-398.56642,-398.603686,21.771,-1333.4911379951,-1341.3211952971,-1348.432754794,-1245.294748045 -gdb_20490,C1OCC2=C1ON=N2,3.54787,1.89804,1.26236,2.5649,64.27,-0.2442,-0.0738,0.1704,870.0836,0.083722,-414.646368,-414.639451,-414.638507,-414.678048,23.95,-1230.7384217721,-1237.0630849831,-1243.581648475,-1149.7307749261 -gdb_20491,c1c2c(n[nH]1)COC2,5.01238,2.02383,1.4683,3.0317,63.1,-0.2319,0.0117,0.2436,795.2331,0.110836,-378.728035,-378.72185,-378.720906,-378.759025,22.908,-1418.318432124,-1426.8801649201,-1434.584720422,-1323.762865968 -gdb_20492,C1c2c(n[nH]n2)CO1,5.08299,2.0838,1.50594,0.9806,59.14,-0.2478,-0.0162,0.2316,765.9773,0.0992,-394.766753,-394.760771,-394.759827,-394.797381,21.782,-1294.010154242,-1301.810091112,-1308.921650609,-1205.604803795 -gdb_20493,c1c2c(no1)COC2,5.05768,2.01818,1.47098,2.386,59.14,-0.2569,-0.0214,0.2355,780.5164,0.097747,-398.576763,-398.570825,-398.569881,-398.607333,21.848,-1335.6648291711,-1343.4930039461,-1350.604563443,-1247.583273368 -gdb_20494,C1c2c(non2)CO1,5.06099,2.07997,1.50393,2.6132,55.58,-0.277,-0.0559,0.2211,754.2624,0.08538,-414.599648,-414.593813,-414.592869,-414.630142,21.169,-1201.421201292,-1208.424829241,-1214.943392733,-1119.669328772 -gdb_20495,CC#Cc1ccn[nH]1,8.98389,1.00228,0.90679,2.8674,78.12,-0.2216,-0.0115,0.2102,1233.2611,0.10869,-341.589712,-341.582096,-341.581152,-341.623765,26.369,-1468.1953574801,-1475.859752406,-1483.564307908,-1375.817875063 -gdb_20496,CC#Cc1ccno1,9.19412,1.01572,0.91993,3.5934,75.18,-0.2383,-0.0377,0.2006,1207.1137,0.09532,-361.438662,-361.431204,-361.430259,-361.473714,25.364,-1385.6810615251,-1392.5560501291,-1399.666982117,-1300.6680247321 -gdb_20497,CC#Cc1cnn[nH]1,9.4139,0.99803,0.90748,5.2223,73.99,-0.2382,-0.0283,0.2099,1213.4727,0.096526,-357.625129,-357.617688,-357.616744,-357.658722,25.36,-1341.8156723891,-1348.700701137,-1355.812260634,-1255.5269097991 -gdb_20498,CC#Cc1cnno1,9.6756,1.01055,0.92025,4.9998,71.38,-0.2549,-0.0585,0.1963,1187.4353,0.082929,-377.479547,-377.472201,-377.471257,-377.512823,24.771,-1262.7325956461,-1268.788685005,-1275.307248497,-1182.9824768361 -gdb_20499,CC#Cc1c[nH]nc1,9.02818,0.97825,0.8875,2.2293,76.41,-0.2149,0.0079,0.2229,1252.8326,0.108651,-341.588249,-341.580617,-341.579673,-341.622225,26.469,-1467.2773118131,-1474.9316665951,-1482.636222097,-1374.8515112031 -gdb_20500,CC#Cc1c[nH]nn1,9.30771,1.00205,0.9098,4.2116,72.81,-0.229,-0.0068,0.2222,1214.6319,0.096379,-357.622798,-357.615354,-357.61441,-357.656672,25.448,-1340.35294891,-1347.2360951311,-1354.347654628,-1254.2405163491 -gdb_20501,CC#Cc1cnoc1,9.1155,0.97448,0.88523,3.4568,72.1,-0.2349,-0.0231,0.2117,1239.0891,0.095363,-361.436974,-361.429514,-361.42857,-361.47078,25.468,-1384.6218263331,-1391.495559919,-1398.607119416,-1298.826913326 -gdb_20502,CC#Cc1conn1,9.23399,0.99808,0.90583,4.1065,69.11,-0.2445,-0.0449,0.1996,1202.9348,0.082642,-377.477792,-377.470364,-377.46942,-377.511718,25.066,-1261.6313173511,-1267.6359509721,-1274.154514464,-1182.289079391 -gdb_20503,CC#Cc1ncno1,9.58189,1.03884,0.94275,3.0119,69.84,-0.264,-0.0544,0.2096,1168.9816,0.083803,-377.499679,-377.492398,-377.491454,-377.534192,24.175,-1275.3656068341,-1281.462484278,-1287.98104777,-1196.3917166571 -gdb_20504,CC#Cc1cc[nH]n1,8.91276,1.00602,0.90911,1.8433,76.64,-0.2189,0.0032,0.2222,1233.5156,0.108502,-341.586904,-341.579277,-341.578332,-341.621764,26.48,-1466.433312208,-1474.090804535,-1481.794732528,-1374.562229554 -gdb_20505,CC#Cc1nc[nH]n1,9.26002,1.02905,0.93152,1.8759,72.05,-0.2328,-0.0093,0.2235,1195.1239,0.096958,-357.646651,-357.639213,-357.638269,-357.681222,25.215,-1355.320921087,-1362.207832362,-1369.319391859,-1269.645862299 -gdb_20506,CC#Cc1cn[nH]n1,9.37297,1.00313,0.91131,0.8481,72.29,-0.2349,-0.0172,0.2177,1212.2755,0.097142,-357.628527,-357.621144,-357.6202,-357.661748,25.155,-1343.947947971,-1350.8693722411,-1357.980931738,-1257.425752033 -gdb_20507,CC#Cc1n[nH]nn1,9.68939,1.02671,0.93375,2.1771,68.3,-0.253,-0.0339,0.2191,1175.1097,0.084757,-373.665094,-373.657832,-373.656888,-373.699016,24.197,-1218.28989823,-1224.398070836,-1230.916634328,-1138.584960068 -gdb_20508,CC#Cc1ccon1,9.13471,1.00251,0.90849,3.0951,72.17,-0.2474,-0.0284,0.219,1217.5867,0.095322,-361.435477,-361.428064,-361.42712,-361.46876,25.449,-1383.68244536,-1390.585671869,-1397.697231366,-1297.559345146 -gdb_20509,CC#Cc1ncon1,9.50798,1.0244,0.93014,1.4887,67.7,-0.2597,-0.0421,0.2176,1180.2129,0.083748,-377.497399,-377.49011,-377.489166,-377.531871,24.26,-1273.934886314,-1280.0267436861,-1286.545307178,-1194.9352682681 -gdb_20510,CC#Cc1cnon1,9.40272,0.99937,0.90849,4.4589,68.4,-0.2636,-0.0566,0.207,1199.9493,0.083195,-377.459763,-377.452443,-377.451499,-377.494581,24.511,-1250.31795759,-1256.3903621831,-1262.908925675,-1171.535457658 -gdb_20511,CC#Cc1nnon1,9.61252,1.0225,0.92956,3.9096,64.92,-0.2761,-0.0773,0.1988,1164.414,0.070635,-393.501407,-393.494155,-393.493211,-393.53562,23.952,-1127.845771042,-1133.071665994,-1138.997233481,-1055.061002132 -gdb_20512,CC(=O)c1ccn[nH]1,4.93391,1.5899,1.21154,2.2015,66.21,-0.2574,-0.0552,0.2022,935.1211,0.108536,-378.76514,-378.757983,-378.757039,-378.796896,25.717,-1441.602153569,-1449.553947617,-1457.258503119,-1347.527259307 -gdb_20513,CC(=O)c1ccno1,4.9866,1.62587,1.23541,0.525,62.39,-0.2677,-0.0745,0.1933,909.7713,0.095072,-398.615411,-398.608347,-398.607403,-398.647287,24.816,-1359.9167970031,-1367.038396644,-1374.149956141,-1272.654767954 -gdb_20514,CC(=O)c1cnno1,5.12667,1.61246,1.23598,1.8886,58.42,-0.2823,-0.0924,0.1899,893.1412,0.082442,-414.654227,-414.64717,-414.646225,-414.686166,24.377,-1235.670015003,-1241.9068269541,-1248.424762937,-1154.824892988 -gdb_20515,CC(=O)c1c[nH]nc1,4.95955,1.54313,1.18559,1.7328,64.84,-0.2432,-0.034,0.2092,949.8512,0.108695,-378.767574,-378.760415,-378.75947,-378.799439,25.621,-1443.1295104751,-1451.080049505,-1458.783977498,-1349.123014694 -gdb_20516,CC(=O)c1c[nH]nn1,5.02554,1.60471,1.22544,2.9784,61.23,-0.2524,-0.045,0.2073,912.8552,0.096279,-394.80421,-394.797166,-394.796222,-394.836053,24.77,-1317.5147588551,-1324.648281167,-1331.759840664,-1229.871831843 -gdb_20517,CC(=O)c1cnoc1,4.98572,1.5362,1.18299,3.1775,60.79,-0.2626,-0.0567,0.2059,937.8894,0.095177,-398.614432,-398.607354,-398.60641,-398.646376,24.832,-1359.3024656921,-1366.415280207,-1373.526839704,-1272.083107255 -gdb_20518,CC(=O)c1conn1,4.98243,1.59732,1.2186,0.5439,57.84,-0.2685,-0.0667,0.2018,903.3615,0.082256,-414.657292,-414.65016,-414.649216,-414.68921,24.69,-1237.593330088,-1243.783078864,-1250.301642356,-1156.7350303841 -gdb_20519,CC(=O)c1ncno1,5.1004,1.66859,1.26708,1.7162,57.46,-0.2801,-0.0903,0.1898,879.2603,0.083338,-414.671243,-414.664303,-414.663359,-414.703198,23.766,-1246.3477081471,-1252.657938651,-1259.176502143,-1165.512626276 -gdb_20520,CC(=O)c1cc[nH]n1,4.91653,1.60773,1.22061,4.2601,65.17,-0.2421,-0.0363,0.2057,932.0142,0.108474,-378.76844,-378.761248,-378.760304,-378.800381,25.777,-1443.672933269,-1451.602764502,-1459.307320004,-1349.714128172 -gdb_20521,CC(=O)c1cn[nH]n1,5.05805,1.60252,1.22612,2.8941,60.79,-0.2565,-0.0527,0.2037,912.4895,0.096953,-394.80808,-394.801057,-394.800113,-394.839939,24.523,-1319.943218685,-1327.089918686,-1334.201478183,-1232.310331817 -gdb_20522,CC(=O)c1ccon1,4.98387,1.59877,1.21952,1.4877,60.67,-0.2633,-0.0628,0.2005,918.6459,0.095108,-398.614748,-398.607676,-398.606731,-398.646709,24.87,-1359.5007585361,-1366.617338105,-1373.728270093,-1272.292067752 -gdb_20523,CC(=O)c1ncon1,5.09441,1.63806,1.24898,3.769,56.18,-0.2676,-0.0749,0.1927,888.4186,0.083389,-414.671242,-414.664332,-414.663388,-414.703196,23.767,-1246.347080638,-1252.6761364121,-1259.194699904,-1165.511371258 -gdb_20524,CC(=O)c1cnon1,5.06826,1.59252,1.22085,1.4105,56.88,-0.2797,-0.0847,0.195,902.8514,0.082898,-414.637371,-414.630403,-414.629459,-414.66928,24.023,-1225.092723299,-1231.385383551,-1237.903947043,-1144.228776014 -gdb_20525,CC(=O)c1nnon1,5.11527,1.63667,1.24948,2.7221,53.49,-0.2864,-0.1002,0.1862,874.698,0.07009,-430.674754,-430.667765,-430.666821,-430.706764,23.704,-1099.946720902,-1105.337023212,-1111.262590699,-1025.5235259931 -gdb_20526,CC(=O)n1cccn1,4.87757,1.74876,1.29747,1.5086,65.71,-0.2621,-0.0432,0.2189,888.6133,0.108302,-378.775458,-378.768468,-378.767523,-378.807022,25.193,-1448.076791431,-1456.133379482,-1463.837307475,-1353.8814154411 -gdb_20527,CC(=O)n1ccnn1,5.00405,1.744,1.30361,1.1199,61.11,-0.2761,-0.0641,0.212,869.3625,0.095934,-394.80756,-394.800634,-394.799689,-394.839182,24.407,-1319.6169140051,-1326.824482379,-1333.935414367,-1231.835307504 -gdb_20528,CC(=O)n1cncn1,5.02633,1.74393,1.30507,1.7348,60.52,-0.2855,-0.0589,0.2265,867.877,0.096796,-394.833777,-394.826921,-394.825977,-394.865315,24.025,-1336.068317458,-1343.319811462,-1350.431370959,-1248.234000201 -gdb_20529,CC(=O)n1cnnc1,5.04452,1.68033,1.27046,4.6246,59.77,-0.2713,-0.0617,0.2097,883.7574,0.096292,-394.819561,-394.812677,-394.811732,-394.851063,24.364,-1327.1476495141,-1334.381573266,-1341.492505254,-1239.290741933 -gdb_20530,CC(=O)n1cnnn1,5.1065,1.73855,1.30739,3.2453,56.53,-0.3003,-0.0796,0.2207,851.9087,0.083785,-410.84593,-410.839094,-410.83815,-410.877538,23.534,-1195.090262991,-1201.465126922,-1207.983690414,-1113.677245331 -gdb_20531,CC(=O)n1nccn1,4.96597,1.78764,1.32515,3.1199,62.18,-0.2826,-0.0596,0.2231,862.1148,0.096429,-394.809409,-394.802555,-394.801611,-394.840957,24.132,-1320.777178146,-1328.029927168,-1335.141486665,-1232.949135979 -gdb_20532,CC(=O)n1ncnn1,5.10186,1.78039,1.33061,1.2169,57.47,-0.2942,-0.0813,0.2129,843.6757,0.084104,-410.844782,-410.837984,-410.837039,-410.876413,23.331,-1194.369882659,-1200.768591932,-1207.286527915,-1112.971297706 -gdb_20533,CC(=O)n1nnnn1,5.19783,1.76925,1.33077,3.9923,53.44,-0.3139,-0.1012,0.2127,829.2697,0.071038,-426.862604,-426.855828,-426.854883,-426.894295,22.864,-1056.949176713,-1062.472510931,-1068.397450909,-981.965616267 -gdb_20534,CC(C)c1ccn[nH]1,4.34821,1.36193,1.34063,2.7241,73.45,-0.231,0.0278,0.2588,1017.947,0.155449,-344.017236,-344.009187,-344.008243,-344.050427,29.643,-1735.7852753681,-1746.7321698731,-1756.808709395,-1616.1249566491 -gdb_20535,CC(C)c1ccno1,4.38656,1.40348,1.38481,3.0222,70.33,-0.2509,-0.0055,0.2454,984.851,0.142326,-363.871271,-363.863428,-363.862483,-363.903891,28.607,-1656.461862678,-1666.6494712931,-1676.132387301,-1543.1808004531 -gdb_20536,CC(C)c1cnn[nH]1,4.45056,1.4773,1.22208,4.9124,69.42,-0.2494,0.0033,0.2527,1005.2965,0.143443,-360.053494,-360.045669,-360.044725,-360.08634,28.544,-1609.9333253461,-1620.131601614,-1629.615145131,-1496.4338899891 -gdb_20537,CC(C)c1cnno1,4.50947,1.38882,1.38278,4.1087,66.85,-0.2678,-0.0334,0.2344,968.7739,0.129818,-379.91328,-379.905475,-379.904531,-379.94583,28.148,-1534.218716915,-1543.5409906191,-1552.431538131,-1427.2711030271 -gdb_20538,CC(C)c1c[nH]nc1,4.37281,1.31859,1.29897,2.2553,73.18,-0.2324,0.0267,0.2591,1037.3861,0.155452,-344.014684,-344.006676,-344.005731,-344.047553,29.652,-1734.1838724,-1745.1564947741,-1755.232406787,-1614.3214957831 -gdb_20539,CC(C)c1c[nH]nn1,4.4257,1.50502,1.22433,3.9555,69.53,-0.2492,0.0027,0.2519,1001.8445,0.143338,-360.054168,-360.046382,-360.045438,-360.086802,28.625,-1610.3562664121,-1620.5790155311,-1630.062559048,-1496.723799147 -gdb_20540,CC(C)c1cnoc1,4.38528,1.44786,1.18509,3.3493,69.11,-0.2538,-0.0075,0.2463,1025.6811,0.142408,-363.86507,-363.857319,-363.856375,-363.897677,28.497,-1652.5706793691,-1662.8160188121,-1672.299562329,-1539.281459527 -gdb_20541,CC(C)c1conn1,4.41334,1.50657,1.21748,3.7056,65.92,-0.2677,-0.0359,0.2318,989.8668,0.129816,-379.909934,-379.902224,-379.90128,-379.942396,28.053,-1532.1190718011,-1541.5009588601,-1550.391506372,-1425.116237121 -gdb_20542,CC(C)c1[nH]ncn1,4.41041,1.5674,1.24674,3.1409,68.93,-0.2539,0.0157,0.2697,984.4549,0.144273,-360.082076,-360.074344,-360.0734,-360.114855,28.228,-1627.868787584,-1638.125422189,-1647.608965706,-1514.327309124 -gdb_20543,CC(C)c1ncno1,4.47107,1.4374,1.42756,2.0007,65.66,-0.2841,-0.0206,0.2635,951.6344,0.130912,-379.936687,-379.928986,-379.928042,-379.969576,27.424,-1548.906820078,-1558.2943547181,-1567.18490223,-1442.1719317411 -gdb_20544,CC(C)c1cc[nH]n1,4.35346,1.3564,1.33422,1.9274,73.48,-0.2395,0.028,0.2675,1021.9755,0.155239,-344.017934,-344.009887,-344.008942,-344.051027,29.797,-1736.22327665,-1747.171426173,-1757.247338186,-1616.501462049 -gdb_20545,CC(C)c1nc[nH]n1,4.39996,1.56833,1.26087,2.3849,69.13,-0.2561,0.0133,0.2693,982.3789,0.143952,-360.081757,-360.073974,-360.073029,-360.114416,28.439,-1627.668612213,-1637.8932438591,-1647.376159867,-1514.0518326731 -gdb_20546,CC(C)c1cn[nH]n1,4.4468,1.35687,1.34369,0.5254,69.2,-0.2574,0.0006,0.258,1000.8932,0.143954,-360.059737,-360.051881,-360.050937,-360.092834,28.425,-1613.850864033,-1624.029687522,-1633.513231039,-1500.508933435 -gdb_20547,CC(C)c1n[nH]nn1,4.51425,1.41139,1.40447,1.924,65.54,-0.2853,-0.0238,0.2615,959.1189,0.131839,-376.100937,-376.093268,-376.092324,-376.133632,27.416,-1491.100063489,-1500.5070509081,-1509.39759842,-1383.88324824 -gdb_20548,CC(C)c1ccon1,4.39591,1.35454,1.33758,2.8088,69.56,-0.2606,-0.0056,0.255,1005.4811,0.142184,-363.869282,-363.861448,-363.860504,-363.90199,28.693,-1655.213747277,-1665.407003473,-1674.89054699,-1541.9879058441 -gdb_20549,CC(C)c1ncon1,4.45221,1.5641,1.2569,1.0688,65.27,-0.2896,-0.0213,0.2683,968.9935,0.130835,-379.934711,-379.927096,-379.926152,-379.9671,27.457,-1547.666862294,-1557.108362708,-1565.99891022,-1440.6182194571 -gdb_20550,CC(C)c1cnon1,4.43716,1.35649,1.34392,3.8416,65.69,-0.2982,-0.0407,0.2575,987.1256,0.130137,-379.893549,-379.885826,-379.884881,-379.926276,27.756,-1521.837336836,-1531.2110662781,-1540.100986281,-1415.000792041 -gdb_20551,CC(C)c1nnon1,4.49047,1.55763,1.25927,2.9153,62.15,-0.314,-0.067,0.247,954.1034,0.117799,-395.938642,-395.93104,-395.930096,-395.971143,27.094,-1401.529428829,-1410.089906607,-1418.387458114,-1300.928440967 -gdb_20552,CC(C)n1cccn1,4.35676,1.43257,1.41105,2.317,73.69,-0.2366,0.0287,0.2653,985.6842,0.155108,-344.015293,-344.007354,-344.006409,-344.049182,29.179,-1734.566025381,-1745.5819458761,-1755.657857889,-1615.343707944 -gdb_20553,CC(C)n1ccnn1,4.47172,1.42874,1.41963,4.6479,69.59,-0.2542,0.0063,0.2605,965.1801,0.143089,-360.052689,-360.044914,-360.043969,-360.085576,28.225,-1609.428180601,-1619.6578323191,-1629.140748327,-1495.954473113 -gdb_20554,CC(C)n1cncn1,4.44112,1.59043,1.31161,3.4588,68.95,-0.2589,0.0127,0.2716,959.2351,0.144131,-360.077424,-360.069816,-360.068872,-360.109877,27.759,-1624.949615716,-1635.284061437,-1644.767604954,-1511.203569322 -gdb_20555,CC(C)n1cnnc1,4.46755,1.40386,1.3909,6.2478,68.43,-0.2457,0.023,0.2688,973.6234,0.143351,-360.065318,-360.057541,-360.056597,-360.098167,28.191,-1617.352991762,-1627.5813884621,-1637.064931979,-1503.855438932 -gdb_20556,CC(C)n1cnnn1,4.53736,1.43198,1.42594,6.0621,65.18,-0.2784,-0.0091,0.2693,945.8494,0.131103,-376.093951,-376.086255,-376.085311,-376.127589,27.24,-1486.716285615,-1496.106330291,-1504.996877803,-1380.091211353 -gdb_20557,CC(C)n1nccn1,4.42214,1.48722,1.47077,0.6683,70.09,-0.2552,0.0035,0.2587,946.0351,0.143719,-360.060562,-360.052832,-360.051888,-360.093448,27.931,-1614.368558958,-1624.626448581,-1634.109992098,-1500.8942239611 -gdb_20558,CC(C)n1ncnn1,4.51949,1.48801,1.48095,2.9705,65.77,-0.2846,-0.0193,0.2653,925.9297,0.131612,-376.099633,-376.091986,-376.091042,-376.133278,26.99,-1490.281791753,-1499.70258437,-1508.593131882,-1383.6611100541 -gdb_20559,CC(C)n1nnnn1,4.60296,1.4864,1.48048,5.1471,62.02,-0.3136,-0.04,0.2737,909.4087,0.11887,-392.121692,-392.114167,-392.113222,-392.154362,26.341,-1355.51984144,-1364.128009902,-1372.4249339,-1254.664712433 -gdb_20560,CC([NH3+])C1=CN=N[N-]1,4.58776,1.46701,1.29292,5.6371,66.18,-0.246,0.0079,0.254,963.9746,0.133026,-376.09971,-376.092183,-376.091239,-376.131776,27.722,-1490.3301099461,-1499.8262036431,-1508.716751155,-1382.718591536 -gdb_20561,CC(N)C1=NC=NO1,4.56383,1.48706,1.40499,2.547,61.99,-0.2553,-0.0224,0.2329,925.0815,0.119993,-395.97727,-395.969691,-395.968747,-396.009866,27,-1425.768846481,-1434.343756966,-1442.641308473,-1325.227471974 -gdb_20562,CC([NH3+])C1=N[N-]N=N1,4.5897,1.60809,1.24041,6.1453,61.82,-0.2723,-0.0068,0.2655,940.2917,0.12096,-392.145304,-392.137911,-392.136966,-392.177228,26.873,-1370.336583948,-1379.027583598,-1387.324507596,-1269.0133332271 -gdb_20563,CC(O)C1=CC=NN1,4.53535,1.54678,1.19837,2.4899,66.17,-0.2369,0.0197,0.2566,977.3478,0.132271,-379.943524,-379.935959,-379.935015,-379.975708,28.085,-1553.1970991111,-1562.669974975,-1571.560522487,-1446.019816929 -gdb_20564,CC(O)C1=CC=NO1,4.5781,1.41819,1.38564,2.1876,62.98,-0.261,-0.0164,0.2447,939.9755,0.118775,-399.793712,-399.786157,-399.785212,-399.82611,27.341,-1471.4596592981,-1480.050257508,-1488.347181506,-1371.1542281751 -gdb_20565,CC(O)C1=CN=NN1,4.63162,1.54214,1.20246,4.2513,62.25,-0.2556,-0.0019,0.2537,957.8116,0.120124,-395.97921,-395.97178,-395.970835,-396.011353,27.085,-1426.9862139411,-1435.654623267,-1443.951547265,-1326.160577857 -gdb_20566,CC(O)C1=CN=NO1,4.71292,1.40227,1.38012,3.0156,59.63,-0.2774,-0.0436,0.2338,924.8796,0.106135,-415.834972,-415.827416,-415.826472,-415.867365,26.962,-1348.746509294,-1356.4472997421,-1364.1518552441,-1254.815314593 -gdb_20567,CC(O)C1=CNN=C1,4.52633,1.49652,1.1682,1.429,65.83,-0.2374,0.0204,0.2579,993.631,0.132124,-379.93995,-379.932309,-379.931365,-379.97237,28.274,-1550.9543819451,-1560.379567125,-1569.270114637,-1443.925191887 -gdb_20568,CC(O)C1=CNN=N1,4.63113,1.43672,1.3334,4.2958,62.44,-0.2597,-0.0087,0.251,943.6594,0.119977,-395.97931,-395.971806,-395.970861,-396.011892,27.231,-1427.0489648411,-1435.670938501,-1443.967862499,-1326.498805208 -gdb_20569,CC(O)C1=CON=C1,4.5928,1.47302,1.19997,4.1728,62.4,-0.2529,-0.0072,0.2457,974.3369,0.118648,-399.789263,-399.781681,-399.780737,-399.821783,27.371,-1468.6678717571,-1477.241527224,-1485.539078731,-1368.438996732 -gdb_20570,CC(O)C1=CON=N1,4.633,1.38477,1.35499,2.627,58.95,-0.2767,-0.0455,0.2312,936.1158,0.106312,-415.833411,-415.825933,-415.824989,-415.865798,26.772,-1347.7669677451,-1355.5167038951,-1363.2212593971,-1253.83200799 -gdb_20571,CC(O)C1=NC=NO1,4.66535,1.4891,1.39301,1.5388,58.35,-0.292,-0.03,0.262,907.7819,0.107231,-415.857687,-415.850252,-415.849307,-415.890301,26.218,-1363.000376229,-1370.7770952661,-1378.481023259,-1269.2078610171 -gdb_20572,CC(O)C1=NNC=C1,4.54501,1.54669,1.22672,3.9067,66.2,-0.2419,0.0154,0.2573,969.0327,0.131755,-379.944084,-379.936311,-379.935367,-379.976743,28.497,-1553.548504151,-1562.890858143,-1571.781405655,-1446.669288744 -gdb_20573,CC(O)C1=NNC=N1,4.58491,1.58641,1.28105,4.1326,61.88,-0.255,0.0003,0.2553,930.6951,0.12013,-396.006493,-395.998722,-395.997778,-396.039675,27.381,-1444.106541988,-1452.560970745,-1460.858522252,-1343.932887755 -gdb_20574,CC(O)C1=NNN=C1,4.64035,1.48825,1.27872,1.4133,61.9,-0.262,-0.0113,0.2507,946.1873,0.120366,-395.984097,-395.976476,-395.975532,-396.017358,27.197,-1430.0528504241,-1438.601405531,-1446.898957038,-1329.928769402 -gdb_20575,CC(O)C1=NOC=C1,4.61789,1.53712,1.22184,3.3695,62.48,-0.2651,-0.0171,0.248,956.6752,0.118593,-399.7934,-399.785816,-399.784871,-399.825741,27.424,-1471.2638764901,-1479.836276939,-1488.133200937,-1370.922677354 -gdb_20576,CC(O)C1=NOC=N1,4.62922,1.56779,1.28263,2.0648,58.1,-0.2778,-0.0317,0.2461,918.8311,0.107157,-415.857359,-415.849926,-415.848982,-415.889548,26.313,-1362.794553277,-1370.572527332,-1378.277082834,-1268.7353467401 -gdb_20577,CC(O)C1=NON=C1,4.63883,1.50306,1.25304,2.8836,58.63,-0.2838,-0.0511,0.2327,937.4509,0.106514,-415.816014,-415.808534,-415.807589,-415.848464,26.543,-1336.850193672,-1344.598674804,-1352.302602797,-1242.954766984 -gdb_20578,CC(O)C1=NON=N1,4.67999,1.54951,1.28165,2.1034,55.07,-0.2965,-0.0761,0.2204,907.1738,0.094091,-431.85975,-431.85236,-431.851416,-431.892055,25.917,-1215.6907559521,-1222.606532641,-1229.718092138,-1128.0817144261 -gdb_20579,Cc1c([nH]nc1N)C,3.26632,1.97466,1.25228,2.0922,71.71,-0.1944,0.04,0.2344,964.3003,0.142997,-360.079031,-360.070299,-360.069354,-360.112196,31.326,-1625.958022679,-1635.587148284,-1645.070064292,-1512.658762693 -gdb_20580,Cc1c(onc1N)C,3.28754,1.99795,1.26428,3.3774,68.07,-0.2243,0.0134,0.2376,945.0132,0.130169,-379.935462,-379.927087,-379.926142,-379.968328,30.016,-1548.138121553,-1557.102715127,-1565.9926351301,-1441.3888005091 -gdb_20581,Cc1c([nH]nc1O)C,3.28213,1.99025,1.25831,2.2731,67.56,-0.2099,0.0342,0.2441,942.4689,0.130601,-379.959632,-379.951121,-379.950177,-379.992905,30.162,-1563.3050140831,-1572.1842664331,-1581.074813945,-1456.8110892021 -gdb_20582,Cc1c(onc1O)C,3.3029,2.01283,1.27036,2.1771,64.09,-0.2407,0.0062,0.2469,923.7612,0.117841,-399.814702,-399.806563,-399.805619,-399.847798,28.672,-1484.6310732081,-1492.855206162,-1501.152757669,-1384.7636433671 -gdb_20583,Cc1c(cn[nH]1)C#C,3.53723,1.90149,1.24632,2.6783,72.72,-0.2213,0.004,0.2253,919.1388,0.107715,-341.586003,-341.578414,-341.57747,-341.618252,27.546,-1465.867926599,-1473.549264268,-1481.25381977,-1372.358417946 -gdb_20584,Cc1c(cn[nH]1)C#N,3.52854,1.92764,1.2564,4.859,66.55,-0.2574,-0.018,0.2394,892.3166,0.09769,-357.692718,-357.685539,-357.684595,-357.725006,25.153,-1384.22837819,-1391.277814296,-1398.389373793,-1297.1207163551 -gdb_20585,Cc1c(cno1)C#C,3.59824,1.89514,1.25101,2.6415,68.94,-0.2393,-0.0241,0.2152,903.9658,0.094509,-361.437311,-361.429979,-361.429035,-361.469068,26.507,-1384.833296866,-1391.787351604,-1398.898911101,-1297.752617918 -gdb_20586,Cc1c(cno1)C#N,3.58884,1.9209,1.26103,2.1321,63.02,-0.2763,-0.0469,0.2294,877.3367,0.084328,-377.541508,-377.534567,-377.533622,-377.57312,24.268,-1301.613680795,-1307.923911299,-1314.441847282,-1220.8193870091 -gdb_20587,Cc1c(cn[nH]1)C=O,3.36611,1.87385,1.21288,5.1757,66.77,-0.246,-0.0382,0.2078,930.8162,0.108262,-378.764015,-378.756576,-378.755632,-378.796698,25.929,-1440.896205944,-1448.671042454,-1456.375597956,-1347.403012525 -gdb_20588,Cc1c(cno1)C=O,3.4599,1.86085,1.21922,3.3262,63.02,-0.2636,-0.0573,0.2063,914.241,0.094908,-398.614975,-398.607759,-398.606815,-398.646965,25.074,-1359.6432030791,-1366.669421352,-1373.780980849,-1272.4527100561 -gdb_20589,Cc1c(nn[nH]1)C=O,3.42772,1.9096,1.23584,7.2348,63.16,-0.2533,-0.0493,0.204,905.7567,0.095772,-394.79426,-394.786964,-394.78602,-394.826645,25.114,-1311.2710443051,-1318.2464343491,-1325.357993846,-1223.968227171 -gdb_20590,Cc1c(nno1)C=O,3.484,1.90092,1.23936,5.1413,60.23,-0.2684,-0.065,0.2034,890.9633,0.081791,-414.65301,-414.645679,-414.644735,-414.684968,25.132,-1234.90633655,-1240.971211035,-1247.4897745271,-1154.0731372061 -gdb_20591,Cc1c(cn[nH]1)CO,3.33791,1.82322,1.25055,2.7197,67.38,-0.225,0.0244,0.2494,950.4903,0.131791,-379.941064,-379.933027,-379.932083,-379.973899,28.653,-1551.653426971,-1560.830118587,-1569.720666099,-1444.8846531481 -gdb_20592,Cc1c(cno1)CO,3.24791,1.76338,1.20761,4.2807,64.06,-0.2467,-0.0048,0.2419,967.4195,0.118324,-399.793505,-399.785532,-399.784588,-399.826886,27.748,-1471.3297649351,-1479.658064383,-1487.95561589,-1371.641175159 -gdb_20593,Cc1c(nn[nH]1)CO,3.29872,1.87802,1.27219,3.7855,63.22,-0.2448,-0.0011,0.2437,923.5291,0.119964,-395.981961,-395.974199,-395.973255,-396.014476,27.559,-1428.7124912001,-1437.172567538,-1445.470119045,-1328.120288464 -gdb_20594,Cc1c(nno1)CO,3.35026,1.87899,1.27185,2.81,60,-0.2616,-0.0373,0.2243,908.7465,0.106316,-415.839817,-415.832121,-415.831177,-415.872304,27.078,-1351.786790399,-1359.399729587,-1367.1042850891,-1257.914581544 -gdb_20595,Cc1cn[nH]c1CO,3.20979,1.83132,1.19327,3.7859,67.23,-0.2219,0.0271,0.249,979.8705,0.131574,-379.941033,-379.93287,-379.931925,-379.974326,28.706,-1551.6339741921,-1560.731599674,-1569.621519677,-1445.1525994911 -gdb_20596,Cc1c([nH]nn1)CO,3.4048,1.79921,1.20302,5.61,63.51,-0.2375,0.0078,0.2453,958.6324,0.119365,-395.980279,-395.97225,-395.971306,-396.013612,27.748,-1427.6570210621,-1435.949552497,-1444.2471040041,-1327.5781206881 -gdb_20597,Cc1cnoc1CO,3.26648,1.87434,1.25624,2.1127,63.47,-0.248,-0.0133,0.2346,932.5102,0.11885,-399.793373,-399.785592,-399.784647,-399.825997,27.571,-1471.246933747,-1479.6957149231,-1487.992638921,-1371.083319658 -gdb_20598,Cc1c(onn1)CO,3.38404,1.88804,1.26151,3.0132,60.04,-0.2608,-0.0371,0.2237,909.7723,0.106256,-415.837391,-415.829677,-415.828733,-415.869954,27.113,-1350.2644535651,-1357.866097591,-1365.5706530931,-1256.439935394 -gdb_20599,Cc1c(c(n[nH]1)N)N,3.33915,1.98905,1.2667,1.6995,68,-0.1963,0.0395,0.2358,936.4765,0.132324,-376.121788,-376.113311,-376.112366,-376.154296,30.905,-1504.184253648,-1513.084213795,-1521.974133798,-1396.850094216 -gdb_20600,Cc1c(c(no1)N)N,3.38855,2.01185,1.27899,3.6916,64.93,-0.2111,0.0156,0.2267,916.2659,0.119526,-395.978521,-395.970404,-395.96946,-396.010812,29.564,-1426.55386024,-1434.791170883,-1443.0887223901,-1325.821095488 -gdb_20601,Cc1c(c(n[nH]1)O)N,3.35761,2.00218,1.27224,1.1731,63.72,-0.2115,0.0335,0.245,914.99,0.119856,-396.002406,-395.994058,-395.993113,-396.035618,29.737,-1441.541912705,-1449.634268769,-1457.931192767,-1341.387083742 -gdb_20602,Cc1c(c(no1)O)N,3.39047,2.02449,1.28405,2.2083,60.62,-0.2228,0.006,0.2288,896.1598,0.106965,-415.856551,-415.848537,-415.847593,-415.889356,28.396,-1362.2875260051,-1369.7009173311,-1377.4054728331,-1268.614865012 -gdb_20603,Cc1c([nH]nc1N)N,3.28264,2.01468,1.26466,3.0329,68.07,-0.1892,0.0482,0.2374,932.2218,0.131994,-376.124265,-376.115641,-376.114696,-376.157053,31.191,-1505.738593441,-1514.546309765,-1523.436229768,-1398.5801365291 -gdb_20604,Cc1c([nH]nc1O)N,3.29885,2.03436,1.27187,2.7097,64.04,-0.1994,0.043,0.2424,909.7159,0.119779,-396.005475,-395.997194,-395.99625,-396.037906,29.97,-1443.467737826,-1451.602136993,-1459.8996885,-1342.8228243341 -gdb_20605,Cc1c(noc1N)N,3.30195,2.04895,1.27846,3.7926,64.66,-0.203,0.0324,0.2354,911.8096,0.119452,-395.984621,-395.976483,-395.975539,-396.01682,29.862,-1430.38166514,-1438.605798094,-1446.9033496011,-1329.59116956 -gdb_20606,Cc1c(onc1O)N,3.31584,2.06664,1.28497,2.7712,60.69,-0.2099,0.0259,0.2358,890.3838,0.107129,-415.864254,-415.85637,-415.855426,-415.896576,28.539,-1367.1212278321,-1374.616195328,-1382.3207508301,-1273.145479992 -gdb_20607,Cc1c(nn[nH]1)C#C,3.53794,1.96272,1.27243,4.8989,69,-0.2355,-0.0099,0.2256,892.06,0.095639,-357.619844,-357.612523,-357.611579,-357.651622,26.409,-1338.499287324,-1345.459617152,-1352.571176649,-1251.071595899 -gdb_20608,Cc1c(nn[nH]1)C#N,3.53122,1.98923,1.28264,6.7017,62.91,-0.2735,-0.0324,0.2411,865.9625,0.085361,-373.723904,-373.716949,-373.716004,-373.755582,24.24,-1255.19370252,-1261.494520389,-1268.012456372,-1174.080634162 -gdb_20609,Cc1c(nno1)C#C,3.58008,1.95665,1.27522,3.9577,65.82,-0.2497,-0.0451,0.2046,878.0609,0.081884,-377.477636,-377.470366,-377.469422,-377.509258,26.051,-1261.533425947,-1267.63720599,-1274.155769482,-1180.745407251 -gdb_20610,Cc1c(nno1)C#N,3.56899,1.98357,1.28517,4.0799,59.93,-0.2895,-0.0682,0.2212,852.2028,0.071477,-393.579293,-393.572357,-393.571412,-393.610789,24.023,-1176.719937016,-1182.144124812,-1188.06906479,-1102.2302261531 -gdb_20611,Cc1cn[nH]c1C#C,3.42703,1.95148,1.25308,1.7231,73.81,-0.2273,-0.0168,0.2105,916.6501,0.107719,-341.583209,-341.575593,-341.574649,-341.615769,27.474,-1464.114666453,-1471.7790613791,-1479.483616881,-1370.800313099 -gdb_20612,Cc1cn[nH]c1C#N,3.41855,1.97668,1.26228,2.2136,67.55,-0.2609,-0.0411,0.2198,890.9377,0.097532,-357.686446,-357.67923,-357.678285,-357.718776,25.25,-1380.292641742,-1387.318860015,-1394.429792003,-1293.211335285 -gdb_20613,Cc1cn[nH]c1C=O,3.31625,1.94257,1.23439,2.4714,67.63,-0.2575,-0.0631,0.1943,920.5708,0.108412,-378.763208,-378.755833,-378.754889,-378.795709,25.775,-1440.389806181,-1448.204803267,-1455.909358769,-1346.782406124 -gdb_20614,Cc1c([nH]nn1)C#C,3.55963,1.94393,1.26719,3.768,69.97,-0.242,-0.0329,0.2092,894.3559,0.095543,-357.621106,-357.613688,-357.612743,-357.653463,26.454,-1339.291203682,-1346.190665137,-1353.301597125,-1252.226839968 -gdb_20615,Cc1c([nH]nn1)C#N,3.54919,1.96788,1.27598,0.4,63.89,-0.277,-0.0584,0.2186,869.0668,0.085242,-373.722401,-373.715364,-373.71442,-373.754503,24.306,-1254.250556493,-1260.499918624,-1267.0184821161,-1173.403551951 -gdb_20616,Cc1c([nH]nn1)C=O,3.51065,1.90942,1.2463,2.1057,63.45,-0.2739,-0.0766,0.1973,899.0888,0.096091,-394.799984,-394.792707,-394.791763,-394.832875,24.877,-1314.862905821,-1321.850218536,-1328.961778033,-1227.877608241 -gdb_20617,Cc1c(c(n[nH]1)N)O,3.43172,1.98599,1.27404,0.6835,64.51,-0.1976,0.033,0.2306,916.8939,0.119703,-395.999516,-395.991126,-395.990182,-396.032314,29.896,-1439.7284116951,-1447.794412381,-1456.091963888,-1339.313794006 -gdb_20618,Cc1c(c(n[nH]1)O)O,3.44514,2.00678,1.27824,1.0974,60.35,-0.1978,0.0317,0.2295,894.7561,0.106841,-415.879538,-415.871165,-415.870221,-415.912481,29.406,-1376.7120753881,-1383.900190983,-1391.604746485,-1283.126010637 -gdb_20619,Cc1c(n[nH]c1O)N,3.29339,2.03364,1.26995,2.4421,63.63,-0.1957,0.0483,0.244,910.0564,0.119505,-396.002878,-395.994494,-395.99355,-396.035359,30.212,-1441.838096953,-1449.907862693,-1458.2054142001,-1341.2245589111 -gdb_20620,Cc1c([nH]nc1O)O,3.30967,2.05142,1.27649,1.8911,59.58,-0.2085,0.0469,0.2554,888.2177,0.10711,-415.883791,-415.875623,-415.874679,-415.916545,29.024,-1379.380871165,-1386.697626105,-1394.402181607,-1285.676207213 -gdb_20621,Cc1cnoc1C#C,3.43827,1.98359,1.26779,3.3156,70.44,-0.2435,-0.0425,0.201,897.2933,0.094632,-361.431673,-361.424366,-361.423422,-361.46347,26.31,-1381.295401124,-1388.2651435871,-1395.376703084,-1294.239822536 -gdb_20622,Cc1cnoc1C#N,3.43419,2.00749,1.27695,4.3533,64.01,-0.2795,-0.0684,0.2111,872.2148,0.084283,-377.531802,-377.524859,-377.523915,-377.563399,24.24,-1295.5230784411,-1301.832053927,-1308.350617419,-1214.71937202 -gdb_20623,Cc1cnoc1C=O,3.33033,1.95627,1.24186,5.1307,63.9,-0.2701,-0.08,0.19,905.7458,0.094884,-398.60535,-398.598122,-398.597177,-398.637413,25.019,-1353.603428954,-1360.622117119,-1367.733049107,-1266.458744088 -gdb_20624,Cc1c(onn1)C#C,3.57711,1.97268,1.28161,3.918,66.88,-0.2581,-0.0627,0.1954,875.3237,0.082222,-377.474712,-377.467515,-377.466571,-377.506382,25.673,-1259.698589631,-1265.848177831,-1272.366741323,-1178.940691367 -gdb_20625,Cc1c(onn1)C#N,3.57019,1.99555,1.29033,2.658,60.63,-0.2946,-0.0898,0.2048,850.7046,0.071722,-393.572742,-393.565883,-393.564939,-393.604221,23.721,-1172.609125557,-1178.081631546,-1184.007199033,-1098.108747041 -gdb_20626,Cc1c(onn1)C=O,3.5219,1.91991,1.2522,4.1637,60.07,-0.2841,-0.0973,0.1868,885.1792,0.082387,-414.647139,-414.639993,-414.639048,-414.679071,24.45,-1231.222231211,-1237.403194861,-1243.921130844,-1150.3727166331 -gdb_20627,Cc1cnn2c1CC2,3.96365,2.038,1.38114,2.9404,72.37,-0.2235,0.0342,0.2577,888.6376,0.132669,-342.774983,-342.767801,-342.766857,-342.807599,25.738,-1584.1119575051,-1593.8257968251,-1602.716344337,-1477.461782883 -gdb_20628,Cc1c2n(nn1)CC2,4.18552,2.02504,1.40101,4.9771,68.56,-0.2389,0.0122,0.2512,865.6326,0.120563,-358.812473,-358.805529,-358.804585,-358.844266,24.911,-1459.0330985711,-1468.00710478,-1476.304656287,-1358.2438580091 -gdb_20629,CC1=CC(=N)C=NO1,3.97082,1.8675,1.28023,1.4123,70.56,-0.2358,-0.053,0.1828,904.6654,0.107654,-378.706637,-378.699681,-378.698737,-378.737843,25.846,-1404.890994542,-1412.968917899,-1420.673473401,-1310.47097033 -gdb_20630,CC1=CC(=N)N=NN1,4.0521,1.87494,1.29216,5.612,70.73,-0.2206,-0.0514,0.1693,897.147,0.108401,-374.885658,-374.87851,-374.877566,-374.917242,26.246,-1356.353173392,-1364.309987512,-1372.014543014,-1261.810157416 -gdb_20631,CC1=CC(=N)N=NO1,4.09381,1.85952,1.28893,2.5029,68.29,-0.2443,-0.0799,0.1645,886.6773,0.094,-394.743734,-394.73643,-394.735486,-394.775507,26.319,-1279.565524571,-1286.535894543,-1293.64745404,-1191.8786719291 -gdb_20632,CC1=CC(=N)NN=C1,3.83975,1.86477,1.265,2.2297,73.52,-0.2085,-0.0474,0.1611,926.9466,0.121006,-358.863306,-358.856231,-358.855286,-358.894547,26.701,-1490.931263568,-1499.823066098,-1508.119990096,-1389.795638038 -gdb_20633,CC1=CC(=N)NN=N1,4.03416,1.87911,1.29217,0.1064,69.76,-0.2327,-0.0665,0.1662,897.8873,0.108498,-374.890167,-374.883202,-374.882257,-374.921353,25.929,-1359.182611473,-1367.25425974,-1374.958187733,-1264.3898469151 -gdb_20634,CC1=CC(=N)ON=C1,3.90872,1.86779,1.27381,3.8225,69.65,-0.2368,-0.0695,0.1673,909.5698,0.107325,-378.711668,-378.704625,-378.70368,-378.743005,26.044,-1408.047992321,-1416.0713223951,-1423.7752503881,-1313.710171788 -gdb_20635,CC1=CC(=N)ON=N1,4.06706,1.87377,1.29301,2.8592,66.38,-0.2569,-0.0927,0.1642,885.6472,0.094338,-394.745667,-394.738527,-394.737583,-394.777141,25.928,-1280.7784994681,-1287.851780916,-1294.963340413,-1192.904021635 -gdb_20636,Cc1cc(n[nH]1)C#C,7.09715,1.27808,1.0904,3.3017,74.07,-0.2271,-0.0025,0.2246,1042.5916,0.107638,-341.58293,-341.575382,-341.574438,-341.614989,27.507,-1463.939591442,-1471.64665698,-1479.351212482,-1370.310856079 -gdb_20637,Cc1cc(n[nH]1)C#N,7.11198,1.28448,1.09542,6.9872,67.7,-0.2618,-0.0266,0.2352,1014.3506,0.097531,-357.688554,-357.681421,-357.680477,-357.720387,25.234,-1381.615430714,-1388.693732234,-1395.805291731,-1294.2222522841 -gdb_20638,Cc1cc(no1)C#C,7.45485,1.2817,1.10116,3.2044,69.94,-0.2547,-0.0325,0.2223,1021.7467,0.094477,-361.433783,-361.426471,-361.425527,-361.46548,26.439,-1382.619445114,-1389.586050032,-1396.697609529,-1295.5011156261 -gdb_20639,Cc1cc(no1)C#N,7.47132,1.28807,1.10622,5.6316,63.89,-0.2828,-0.0585,0.2243,994.0058,0.084132,-377.535811,-377.528859,-377.527915,-377.56734,24.355,-1298.0387620221,-1304.3420899271,-1310.860653419,-1217.192384989 -gdb_20640,Cc1cc(=O)cn[nH]1,3.9095,1.86014,1.27043,5.7958,68.04,-0.2232,-0.0362,0.187,903.9057,0.108914,-378.757423,-378.750439,-378.749495,-378.788759,25.783,-1436.7596666161,-1444.820019721,-1452.524575223,-1342.4212185741 -gdb_20641,Cc1cc(=O)cno1,3.99333,1.86837,1.28298,3.3545,64.33,-0.2476,-0.0648,0.1828,884.7583,0.095178,-398.602203,-398.595341,-398.594397,-398.633422,25.026,-1351.628658131,-1358.87701459,-1365.988574087,-1263.954355669 -gdb_20642,CC1=CC(=O)N=NO1,2.30567,1.21129,0.80237,3.5553,57.7,-0.2545,-0.0522,0.2023,1303.5604,0.076604,-414.730841,-414.720129,-414.719185,-414.773482,30.84,-1283.745989529,-1287.689256085,-1294.207819577,-1209.6164688321 -gdb_20643,Cc1cc(=O)[nH]nc1,3.90945,1.86008,1.27029,3.6041,67.37,-0.2369,-0.0572,0.1797,905.5127,0.109107,-378.770489,-378.763636,-378.762692,-378.801639,25.406,-1444.9586992101,-1453.1012559941,-1460.805811496,-1350.5035344941 -gdb_20644,CC1=CC(=O)NN=N1,4.1033,1.87777,1.29854,1.7913,63.67,-0.2565,-0.0762,0.1802,876.0839,0.096512,-394.796104,-394.789342,-394.788397,-394.827208,24.697,-1312.4281709011,-1319.738650751,-1326.849582739,-1224.321514738 -gdb_20645,Cc1cc(=O)onc1,3.94287,1.87066,1.27876,5.7332,63.5,-0.2672,-0.0817,0.1855,889.3498,0.095211,-398.612804,-398.605941,-398.604997,-398.644013,25.016,-1358.28088104,-1365.52860999,-1372.6401694871,-1270.600303488 -gdb_20646,CC1=CC(=O)ON=N1,4.11877,1.88,1.30117,4.7289,60.09,-0.2764,-0.1039,0.1725,863.7057,0.082269,-414.645094,-414.638176,-414.637232,-414.676385,24.801,-1229.938975306,-1236.263011008,-1242.7815745,-1148.687227459 -gdb_20647,Cc1cc(n[nH]1)C=O,7.32871,1.24217,1.06923,5.9522,67.61,-0.2445,-0.0442,0.2004,1049.4036,0.107999,-378.759471,-378.752027,-378.751083,-378.791851,26.001,-1438.0448050481,-1445.8165040131,-1453.521059515,-1344.3614764021 -gdb_20648,Cc1cc(no1)C=O,7.60542,1.24863,1.07975,5.4638,63.12,-0.2657,-0.0713,0.1944,1029.0066,0.094545,-398.606927,-398.599614,-398.59867,-398.639041,25.225,-1354.5930106471,-1361.558360547,-1368.6699200441,-1267.4803287401 -gdb_20649,Cc1cc(n[nH]1)CO,5.13605,1.29308,1.06964,1.6867,68.15,-0.229,0.0266,0.2555,1091.0913,0.131291,-379.943052,-379.934797,-379.933853,-379.97661,28.991,-1552.9009148631,-1561.9408095171,-1570.831357029,-1446.585830047 -gdb_20650,Cc1cc(no1)CO,5.33793,1.29782,1.07976,2.5735,64.44,-0.2479,-0.0036,0.2444,1069.389,0.118208,-399.796887,-399.788898,-399.787953,-399.829927,27.914,-1473.4520003731,-1481.7702596771,-1490.067183675,-1373.5494300281 -gdb_20651,Cc1ccnn1C=O,3.34832,2.0889,1.29678,4.8535,67.01,-0.257,-0.0479,0.2091,886.1429,0.108254,-378.762564,-378.755548,-378.754604,-378.793867,25.372,-1439.985690385,-1448.025963202,-1455.730518704,-1345.626534546 -gdb_20652,CC1=CC=NNC1=N,3.38136,2.26776,1.36868,1.3586,72.91,-0.2092,-0.0474,0.1618,863.4343,0.121371,-358.865519,-358.858604,-358.85766,-358.896454,26.425,-1492.319940985,-1501.3121449551,-1509.609696462,-1390.9922977011 -gdb_20653,Cc1ccn[nH]c1=O,3.39813,2.28779,1.37876,2.7744,67.29,-0.2354,-0.0568,0.1787,843.6567,0.109376,-378.772692,-378.765925,-378.76498,-378.803632,25.218,-1446.341101537,-1454.537624095,-1462.241552088,-1351.754159931 -gdb_20654,CC1=CC=NOC1=N,3.38181,2.29815,1.3798,3.1437,68.93,-0.2381,-0.0698,0.1683,846.4592,0.107634,-378.713559,-378.706634,-378.70569,-378.744686,25.823,-1409.23461184,-1417.3319879761,-1425.036543478,-1314.765014417 -gdb_20655,Cc1ccnoc1=O,3.42573,2.30692,1.39027,4.9975,63.4,-0.266,-0.0817,0.1843,827.4227,0.095415,-398.61434,-398.607544,-398.606599,-398.645405,24.862,-1359.2447348641,-1366.5345069171,-1373.645438905,-1271.473796016 -gdb_20656,Cc1cnn(c1)C=O,7.16008,1.29993,1.10773,4.7429,68.2,-0.2569,-0.0458,0.2112,1020.8541,0.107923,-378.762181,-378.754961,-378.754016,-378.794023,25.525,-1439.745354438,-1447.657615419,-1455.361543412,-1345.72442595 -gdb_20657,Cc1cn(nn1)C=O,7.61163,1.31331,1.12788,5.3285,63.68,-0.2706,-0.0683,0.2023,992.8995,0.095308,-394.795798,-394.788579,-394.787635,-394.827837,24.906,-1312.236153147,-1319.2598613841,-1326.3714208811,-1224.716217899 -gdb_20658,Cc1cnc(nn1)N,5.87996,1.6095,1.27436,2.1519,68.57,-0.2229,-0.0566,0.1662,916.1326,0.108384,-374.932694,-374.925435,-374.924491,-374.964392,26.607,-1385.8686867161,-1393.755847337,-1401.460402839,-1291.397206766 -gdb_20659,Cc1cnc(nn1)O,5.95584,1.6128,1.27921,3.799,63.17,-0.2359,-0.071,0.165,894.3696,0.096349,-394.807723,-394.80089,-394.799946,-394.839267,24.711,-1319.719197972,-1326.985124683,-1334.09668418,-1231.888645769 -gdb_20660,Cc1cnncc1C,3.26263,2.20023,1.33573,4.8766,72.99,-0.2245,-0.0403,0.1843,901.8213,0.131365,-342.818008,-342.810594,-342.809649,-342.849554,27.331,-1611.11053223,-1620.678789462,-1629.568709465,-1503.7889229781 -gdb_20661,Cc1cnnn1C=O,3.37672,2.09513,1.30344,5.8574,62.53,-0.2731,-0.0699,0.2031,868.2601,0.095689,-394.79426,-394.787226,-394.786282,-394.82573,24.718,-1311.271044305,-1318.410841707,-1325.5224012041,-1223.3940564361 -gdb_20662,CC1=CN=NNC1=N,3.41863,2.28972,1.38283,0.9975,68.86,-0.2337,-0.0664,0.1673,841.5116,0.10894,-374.890327,-374.883486,-374.882542,-374.921267,25.644,-1359.283012913,-1367.432472296,-1375.137027798,-1264.335881141 -gdb_20663,Cc1cnn[nH]c1=O,3.42826,2.31127,1.39229,1.4456,63.34,-0.2584,-0.0761,0.1823,822.3018,0.096876,-394.795936,-394.789226,-394.788282,-394.826895,24.491,-1312.322749389,-1319.665859707,-1326.777419204,-1224.125104421 -gdb_20664,CC1=CN=NOC1=N,3.41256,2.31072,1.38945,2.6271,65.42,-0.2602,-0.0928,0.1675,826.3724,0.094693,-394.745897,-394.738844,-394.737899,-394.77721,25.727,-1280.922826538,-1288.050701269,-1295.1616332571,-1192.9473197561 -gdb_20665,Cc1cnnoc1=O,3.45412,2.32303,1.40081,4.2898,59.82,-0.2787,-0.1043,0.1744,807.0568,0.082493,-414.644976,-414.638072,-414.637128,-414.676184,24.721,-1229.864929244,-1236.197750072,-1242.7163135641,-1148.56109815 -gdb_20666,Cc1c[nH]nc1C#C,3.46189,1.96835,1.26465,2.7634,72.31,-0.2278,-0.0037,0.2241,910.532,0.10763,-341.581028,-341.573467,-341.572523,-341.613212,27.55,-1462.746069324,-1470.444977245,-1478.149532747,-1369.195772586 -gdb_20667,Cc1c[nH]nc1C#N,3.44641,1.99392,1.27307,6.2987,66.27,-0.2629,-0.0278,0.2351,885.6444,0.097532,-357.686524,-357.679372,-357.678427,-357.718595,25.242,-1380.341587444,-1387.407966293,-1394.518898281,-1293.097756156 -gdb_20668,Cc1c[nH]nc1C=O,3.2852,1.9314,1.22556,5.4834,66.39,-0.2441,-0.0462,0.1979,926.2465,0.108178,-378.755809,-378.748469,-378.747525,-378.787764,25.991,-1435.74686709,-1443.583826991,-1451.288382493,-1341.796847119 -gdb_20669,Cc1c[nH]nc1CO,3.18488,1.87946,1.27439,2.8671,66.78,-0.2335,0.022,0.2554,942.5427,0.131909,-379.943144,-379.935168,-379.934224,-379.975743,28.771,-1552.958645691,-1562.173615356,-1571.064162868,-1446.0417797441 -gdb_20670,Cc1c[nH]ncc1=O,3.39145,2.24618,1.36247,5.0417,67.65,-0.2263,-0.0369,0.1894,850.1638,0.109213,-378.75687,-378.749987,-378.749043,-378.7879,25.621,-1436.412654139,-1444.536385653,-1452.240941155,-1341.882188343 -gdb_20671,CC1=CNN=NC1=N,3.38138,2.32033,1.38769,4.8602,69.63,-0.2206,-0.0508,0.1699,840.3487,0.108768,-374.884952,-374.87797,-374.877026,-374.916152,26.031,-1355.910152038,-1363.971132652,-1371.675688154,-1261.1261726061 -gdb_20672,Cc1conc1C#C,3.47351,1.96523,1.26493,3.3284,67.81,-0.2604,-0.0348,0.2255,896.9207,0.094622,-361.429049,-361.42175,-361.420806,-361.460809,26.379,-1379.6488175081,-1386.623580043,-1393.73513954,-1292.570021087 -gdb_20673,Cc1conc1C#N,3.45716,1.99067,1.27323,4.9915,62.08,-0.285,-0.0611,0.224,872.4969,0.084294,-377.530793,-377.523853,-377.522909,-377.562395,24.291,-1294.88992186,-1301.200779873,-1307.7193433651,-1214.089352984 -gdb_20674,Cc1conc1C=O,3.30321,1.92357,1.2249,5.2918,61.61,-0.2666,-0.0743,0.1923,913.9599,0.094828,-398.60046,-398.593231,-398.592287,-398.632401,25.131,-1350.534909944,-1357.5529706,-1364.664530097,-1263.3136689801 -gdb_20675,Cc1conc1CO,3.19963,1.88148,1.27678,2.0634,62.75,-0.255,-0.01,0.245,927.3174,0.118885,-399.79395,-399.786194,-399.78525,-399.826409,27.626,-1471.60900644,-1480.073475341,-1488.371026848,-1371.341853366 -gdb_20676,CC1=CON=CC1=N,3.35331,2.2455,1.35605,0.7582,68.79,-0.2363,-0.0544,0.1819,855.573,0.108058,-378.703299,-378.696455,-378.69551,-378.734282,25.634,-1402.7963695,-1410.944573865,-1418.648501858,-1308.236410781 -gdb_20677,Cc1concc1=O,3.37783,2.25157,1.3623,2.564,63.18,-0.2516,-0.0673,0.1843,837.568,0.095568,-398.598598,-398.591798,-398.590854,-398.629665,24.849,-1349.366488186,-1356.653750203,-1363.7653097,-1261.596804356 -gdb_20678,CC1=CON=NC1=N,3.31049,2.3302,1.37913,2.0987,66.16,-0.2459,-0.0803,0.1656,831.7173,0.094533,-394.739311,-394.732217,-394.731273,-394.770674,25.978,-1276.790052264,-1283.892199126,-1291.003758623,-1188.845920932 -gdb_20679,CC1=CON=NC1=O,3.29098,1.026,0.80772,3.7579,57.93,-0.2506,-0.0521,0.1985,1312.8685,0.076914,-414.720727,-414.709837,-414.708893,-414.763346,30.588,-1277.399363503,-1281.230933457,-1287.749496949,-1203.2560376081 -gdb_20680,CC1=NC(=N)C=NN1,3.8446,1.99186,1.32293,4.6474,69.27,-0.2272,-0.0435,0.1837,880.9999,0.109051,-374.91477,-374.907616,-374.906672,-374.946655,25.904,-1374.6212154,-1382.574264466,-1390.278819968,-1280.267079633 -gdb_20681,CC1=NC(=N)C=NO1,3.93536,1.99594,1.33525,1.7819,65.33,-0.2611,-0.0653,0.1958,862.5346,0.095661,-394.764894,-394.757946,-394.757001,-394.796519,24.941,-1292.843615011,-1300.037378187,-1307.148310175,-1205.063891037 -gdb_20682,CC1=NC(=N)N=NN1,4.03469,2.00797,1.37869,5.3347,65.26,-0.2472,-0.0668,0.1803,845.6412,0.096543,-390.94123,-390.93431,-390.933366,-390.972632,25.102,-1242.620932196,-1249.831638115,-1256.943197612,-1154.341083549 -gdb_20683,CC1=NC(=N)N=NO1,2.45069,1.26053,0.85584,1.2133,58.41,-0.2639,-0.0386,0.2253,1243.0596,0.076899,-410.910517,-410.899729,-410.898785,-410.951042,31.43,-1235.619186774,-1239.514135137,-1246.032698629,-1159.801666867 -gdb_20684,CC1=NC(=N)NN=C1,3.81056,1.99627,1.32069,3.4857,69.3,-0.2257,-0.0692,0.1565,883.4144,0.108736,-374.911111,-374.904063,-374.903119,-374.942655,25.9,-1372.325159969,-1380.344724989,-1388.049280491,-1277.757043633 -gdb_20685,CC1=NC(=N)NN=N1,4.00415,2.01023,1.34944,1.9638,65.11,-0.2517,-0.0875,0.1642,855.0391,0.096388,-390.94078,-390.933844,-390.9329,-390.972267,25.067,-1242.338553146,-1249.539218921,-1256.650778418,-1154.112042764 -gdb_20686,CC1=NC(=N)ON=C1,3.872,2.00017,1.32972,4.0967,65.29,-0.2561,-0.092,0.164,866.5581,0.095035,-394.759296,-394.752254,-394.75131,-394.791347,25.233,-1289.330819629,-1296.465596959,-1303.577156456,-1201.818414489 -gdb_20687,CC1=NC(=N)ON=N1,4.04474,2.00639,1.35729,2.43,61.66,-0.271,-0.1127,0.1582,840.6383,0.082142,-410.794838,-410.787728,-410.786784,-410.826934,25.081,-1163.029573163,-1169.232499628,-1175.75106312,-1081.922779895 -gdb_20688,Cc1[nH]nc(n1)C#C,6.87826,1.35189,1.13786,3.3676,69.21,-0.2403,-0.0142,0.2261,994.4947,0.095941,-357.644968,-357.637533,-357.636589,-357.67779,26.313,-1354.26482344,-1361.153617242,-1368.265176739,-1267.492251411 -gdb_20689,Cc1nc(no1)C#C,7.25153,1.35159,1.14739,1.7962,65.03,-0.2684,-0.0448,0.2236,975.3579,0.082868,-377.497458,-377.490281,-377.489337,-377.529265,25.286,-1273.971909345,-1280.134047725,-1286.652611217,-1193.299979814 -gdb_20690,Cc1nc(no1)C#N,7.27184,1.35795,1.15248,5.226,59.12,-0.309,-0.0724,0.2366,948.8364,0.072426,-393.596886,-393.590061,-393.589117,-393.628518,23.273,-1187.759702853,-1193.253544148,-1199.179111635,-1113.355333214 -gdb_20691,Cc1nc(=O)cno1,3.9616,1.99977,1.33998,3.0992,59.25,-0.2611,-0.0779,0.1831,842.6443,0.083207,-414.662766,-414.655897,-414.654953,-414.694437,24.119,-1241.028314354,-1247.383097997,-1253.901661489,-1160.015019927 -gdb_20692,CC1=NC(=O)N=NO1,2.37484,1.25229,0.84794,2.5389,53.11,-0.2821,-0.0417,0.2404,1241.0018,0.066227,-430.821166,-430.810736,-430.809792,-430.862812,29.238,-1191.82156861,-1195.052612451,-1200.9781799381,-1123.445050425 -gdb_20693,Cc1cn[nH]c(=O)n1,3.87795,1.99569,1.32844,4.2598,63.25,-0.2561,-0.0793,0.1768,861.7276,0.096935,-394.820621,-394.813814,-394.81287,-394.851966,24.577,-1327.812809054,-1335.095050999,-1342.206610496,-1239.85738256 -gdb_20694,Cc1nc(=O)[nH]nn1,4.07183,2.01277,1.3582,2.0688,59.16,-0.2601,-0.0983,0.1618,833.1705,0.084456,-410.848806,-410.842078,-410.841134,-410.880128,23.833,-1196.8949788751,-1203.337613778,-1209.85617727,-1115.302493641 -gdb_20695,Cc1cnoc(=O)n1,3.90575,2.00714,1.33677,5.7594,59.27,-0.2743,-0.1042,0.1701,846.2787,0.082949,-414.661762,-414.654902,-414.653958,-414.693429,24.219,-1240.398295318,-1246.758726542,-1253.277290034,-1159.382490855 -gdb_20696,Cc1nc(=O)onn1,4.08746,2.01546,1.36116,4.2089,55.58,-0.2832,-0.1253,0.1579,820.93,0.070059,-430.695818,-430.688867,-430.687923,-430.727943,23.98,-1113.164570478,-1118.57871813,-1124.5042856171,-1038.813539104 -gdb_20697,Cc1nc(no1)C=O,7.50661,1.30737,1.12122,4.4832,58.11,-0.275,-0.0828,0.1922,984.4437,0.082992,-414.672357,-414.665181,-414.664237,-414.704543,24.13,-1247.046753173,-1253.208891553,-1259.727455045,-1166.356625881 -gdb_20698,Cc1[nH]nc(n1)CO,4.78358,1.42795,1.13386,4.5843,62.99,-0.2518,0.0069,0.2588,1021.72,0.120116,-396.01197,-396.003997,-396.003053,-396.045952,27.493,-1447.543408781,-1455.8710807201,-1464.168632227,-1347.871761748 -gdb_20699,Cc1nc(no1)CO,5.05292,1.40216,1.14214,2.9806,59.45,-0.2779,-0.0252,0.2527,1007.6172,0.107021,-415.866179,-415.858466,-415.857522,-415.899078,26.571,-1368.329182657,-1375.9314541921,-1383.636009694,-1274.71550751 -gdb_20700,Cc1ncc(nn1)N,5.89465,1.60239,1.27102,3.2001,68.7,-0.2245,-0.0588,0.1657,918.3072,0.108238,-374.926998,-374.919805,-374.91886,-374.958415,26.607,-1382.2943954521,-1390.222971667,-1397.92689966,-1287.646585473 -gdb_20701,Cc1ncc(nn1)O,5.94337,1.6119,1.27802,1.1486,63.46,-0.2386,-0.0699,0.1687,894.113,0.096249,-394.807198,-394.800424,-394.79948,-394.838331,24.826,-1319.3897557471,-1326.6927054891,-1333.804264986,-1231.301297345 -gdb_20702,Cc1ncnn1C=O,3.52231,2.06659,1.31312,3.5586,61.9,-0.2816,-0.0629,0.2187,862.2305,0.096576,-394.824781,-394.817823,-394.816879,-394.856244,24.324,-1330.423246494,-1337.61073458,-1344.722294077,-1242.541866062 -gdb_20703,CC1=NC=NNC1=N,3.38532,2.37537,1.40784,1.3394,68.66,-0.2255,-0.0644,0.1611,831.1987,0.109275,-374.915104,-374.908248,-374.907304,-374.946119,25.653,-1374.830803406,-1382.970850154,-1390.675405656,-1279.930734809 -gdb_20704,Cc1c(=O)[nH]ncn1,3.3937,2.39892,1.41759,0.9658,63.21,-0.2477,-0.0756,0.172,811.9164,0.097287,-394.820159,-394.813471,-394.812527,-394.85112,24.454,-1327.522899896,-1334.879815412,-1341.991374909,-1239.326509946 -gdb_20705,CC1=NC=NOC1=N,3.37835,2.41089,1.41904,1.1967,64.39,-0.2594,-0.0883,0.171,814.56,0.095589,-394.762698,-394.755827,-394.754883,-394.793987,25.004,-1291.465605247,-1298.707686616,-1305.819246113,-1203.475038249 -gdb_20706,Cc1c(=O)oncn1,3.4134,2.42293,1.42942,3.0022,59.11,-0.2666,-0.1023,0.1643,795.9364,0.08337,-414.661019,-414.654299,-414.653355,-414.692148,24.062,-1239.932056131,-1246.380338615,-1252.898902107,-1158.578651826 -gdb_20707,Cc1ccn(n1)C=O,5.02751,1.50509,1.1667,4.3022,68.36,-0.2657,-0.0443,0.2215,976.5439,0.107864,-378.765796,-378.758667,-378.757723,-378.797414,25.568,-1442.013799473,-1449.983163773,-1457.687719275,-1347.852308969 -gdb_20708,Cc1ncn(n1)C=O,5.46922,1.49036,1.17976,2.517,63.28,-0.2809,-0.0604,0.2205,953.1919,0.096346,-394.826265,-394.819268,-394.818324,-394.857854,24.42,-1331.35446985,-1338.517485085,-1345.629044582,-1243.552155552 -gdb_20709,Cc1cnn(n1)C=O,7.00144,1.36789,1.15251,3.9865,64.48,-0.2802,-0.0632,0.2169,975.6684,0.096256,-394.807036,-394.80002,-394.799076,-394.83869,24.409,-1319.288099289,-1326.439191853,-1333.55075135,-1231.526573076 -gdb_20710,Cc1nnn(n1)C=O,7.50075,1.37457,1.17011,3.6563,59.7,-0.2956,-0.0863,0.2093,950.6413,0.083702,-410.842866,-410.835841,-410.834897,-410.874758,23.741,-1193.167575415,-1199.423840145,-1205.942403637,-1111.932770311 -gdb_20711,Cc1cc2n(n1)CC2,6.38095,1.59386,1.30687,2.5828,73.18,-0.2258,0.0385,0.2643,935.5063,0.132473,-342.778226,-342.771079,-342.770135,-342.810281,25.891,-1586.146969192,-1595.882771327,-1604.773318839,-1479.144762021 -gdb_20712,Cc1nc2n(n1)CC2,6.57329,1.64345,1.34836,3.0687,68.39,-0.2426,0.0267,0.2693,900.1428,0.120931,-358.839367,-358.832389,-358.831445,-358.871333,24.801,-1475.909325617,-1484.86199652,-1493.159548027,-1375.228644112 -gdb_20713,Cc1ccc(nn1)C,5.61394,1.52796,1.21923,3.7167,74.79,-0.2222,-0.0407,0.1815,992.4055,0.130589,-342.821975,-342.814246,-342.813302,-342.854455,27.766,-1613.599860433,-1622.97045233,-1631.860999842,-1506.864344587 -gdb_20714,Cc1cc([nH]n1)C#C,7.31314,1.26911,1.08875,1.3277,75.34,-0.2303,-0.0177,0.2126,1043.1256,0.107622,-341.585341,-341.577807,-341.576863,-341.617231,27.563,-1465.452515641,-1473.168366305,-1480.872921807,-1371.717731257 -gdb_20715,Cc1cc([nH]n1)C#N,7.28669,1.27642,1.09353,2.6253,68.85,-0.2643,-0.0428,0.2215,1015.1372,0.097401,-357.688331,-357.681182,-357.680238,-357.720076,25.356,-1381.475496207,-1388.543757583,-1395.65531708,-1294.027096985 -gdb_20716,CC1=NNC(=N)C=C1,5.56254,1.56714,1.23201,2.3516,74.12,-0.2069,-0.0496,0.1573,951.0553,0.120911,-358.86427,-358.857221,-358.856277,-358.895413,26.783,-1491.536182244,-1500.444300008,-1508.741851515,-1390.3390608321 -gdb_20717,CC1=NNC(=N)C=N1,5.7341,1.61789,1.27177,1.1007,70.15,-0.2202,-0.0726,0.1476,914.3298,0.109083,-374.913693,-374.906756,-374.905812,-374.944872,25.818,-1373.945388207,-1382.034606726,-1389.739162228,-1279.148231086 -gdb_20718,CC1=NNC(=N)N=C1,5.72616,1.61735,1.27108,3.2641,69.94,-0.2198,-0.0747,0.1451,914.9862,0.10917,-374.915497,-374.908505,-374.907561,-374.946975,25.708,-1375.077414443,-1383.132119967,-1390.836675469,-1280.4678825131 -gdb_20719,Cc1nc([nH]n1)C#C,7.0819,1.34241,1.13644,2.2187,70.37,-0.2473,-0.0331,0.2142,994.5938,0.096168,-357.646326,-357.639062,-357.638118,-357.677916,26.225,-1355.116980662,-1362.113078503,-1369.224638,-1267.571317545 -gdb_20720,Cc1ccc(=O)[nH]n1,5.62064,1.57142,1.23749,3.5765,67.89,-0.234,-0.06,0.174,928.314,0.10904,-378.771056,-378.764241,-378.763296,-378.80206,25.471,-1445.314496813,-1453.480898939,-1461.184826932,-1350.767715783 -gdb_20721,Cc1ncc(=O)[nH]n1,5.7878,1.61859,1.27482,2.2302,63.91,-0.2477,-0.0814,0.1663,893.3568,0.097023,-394.816664,-394.809951,-394.809007,-394.847636,24.641,-1325.329755941,-1332.670983732,-1339.782543229,-1237.14026859 -gdb_20722,Cc1cnc(=O)[nH]n1,5.79956,1.61506,1.27324,4.6156,63.71,-0.2532,-0.0839,0.1694,895.0405,0.097018,-394.817603,-394.810839,-394.809895,-394.848827,24.547,-1325.918986892,-1333.228211724,-1340.339771221,-1237.887631809 -gdb_20723,Cc1c([nH]nc1C)C,3.24208,1.93154,1.2383,2.3369,75.18,-0.2193,0.0341,0.2534,997.879,0.153532,-344.030575,-344.021517,-344.020573,-344.06521,31.574,-1744.155617919,-1754.469355843,-1764.545895365,-1625.401422196 -gdb_20724,Cc1c(c(n[nH]1)C)N,3.32716,1.94569,1.25216,1.8422,71.78,-0.1984,0.0344,0.2328,969.6204,0.142826,-360.073355,-360.064518,-360.063574,-360.106747,31.279,-1622.396281595,-1631.959518755,-1641.443062272,-1509.239466152 -gdb_20725,Cc1c(c(n[nH]1)C)O,3.40027,1.94744,1.25769,0.9481,68.24,-0.2006,0.0309,0.2315,950.327,0.129999,-379.951397,-379.942568,-379.941624,-379.985197,30.585,-1558.137477468,-1566.817181956,-1575.707729468,-1451.9742498301 -gdb_20726,Cc1cc([nH]n1)C=O,7.40007,1.2635,1.08651,2.2398,68.65,-0.2577,-0.0636,0.1941,1035.3315,0.108232,-378.766284,-378.758945,-378.758,-378.798324,25.895,-1442.320023865,-1450.157611275,-1457.861539268,-1348.423342159 -gdb_20727,Cc1cc([nH]n1)CO,6.55592,1.20229,1.05578,1.8578,67.86,-0.2344,0.0196,0.254,1104.3734,0.131766,-379.945913,-379.937902,-379.936958,-379.978813,28.662,-1554.696218112,-1563.889224962,-1572.779772474,-1447.968232374 -gdb_20728,Cc1nc([nH]n1)CO,6.85376,1.2768,1.09095,3.2623,63.22,-0.2438,0.0234,0.2672,1053.387,0.119752,-396.011894,-396.003765,-396.00282,-396.046543,27.768,-1447.495718097,-1455.725498632,-1464.02242263,-1348.242619567 -gdb_20729,Cc1c(n[nH]c1N)C,3.25951,1.97017,1.25082,2.9725,71.56,-0.2001,0.0431,0.2432,965.3539,0.142791,-360.075643,-360.066885,-360.065941,-360.108707,31.357,-1623.832022187,-1633.444832558,-1642.928376075,-1510.469383792 -gdb_20730,Cc1c(c([nH]n1)N)N,3.32912,1.99062,1.26677,2.108,67.82,-0.1955,0.0459,0.2413,936.3563,0.132374,-376.120024,-376.111619,-376.110675,-376.152442,30.748,-1503.077327772,-1512.022468567,-1520.913016079,-1395.6866925301 -gdb_20731,Cc1c(c([nH]n1)N)O,3.39804,1.98664,1.27067,1.8986,64.33,-0.1965,0.0394,0.2359,918.4504,0.119276,-395.995501,-395.986981,-395.986037,-396.028366,30.215,-1437.20896306,-1445.193387576,-1453.490939083,-1336.836388474 -gdb_20732,Cc1c(n[nH]c1O)C,3.26884,1.98835,1.25558,2.6205,67.11,-0.2078,0.0464,0.2542,943.2251,0.130016,-379.954138,-379.945446,-379.944502,-379.988206,30.468,-1559.857479637,-1568.623152858,-1577.51370037,-1453.862424411 -gdb_20733,Cc1c(c([nH]n1)O)N,3.34651,2.0091,1.27381,2.1063,63.31,-0.207,0.0469,0.2539,913.5573,0.120276,-395.999682,-395.991728,-395.990784,-396.031664,29.296,-1439.832578189,-1448.172172799,-1456.469724306,-1338.905913156 -gdb_20734,Cc1c(c([nH]n1)O)O,3.40496,2.00546,1.27584,2.1757,59.85,-0.205,0.0416,0.2466,896.375,0.107026,-415.873046,-415.864994,-415.86405,-415.905176,29.059,-1372.63828696,-1380.027832944,-1387.732388446,-1278.542057392 -gdb_20735,Cc1c(c[nH]n1)C#C,3.57937,1.90242,1.25181,1.8071,72.36,-0.2229,0.0029,0.2258,915.9686,0.107624,-341.585986,-341.578461,-341.577517,-341.617845,27.685,-1465.857258946,-1473.578757191,-1481.283312693,-1372.103021783 -gdb_20736,Cc1c(c[nH]n1)C#N,3.55893,1.9268,1.25978,4.3922,66.35,-0.2608,-0.0204,0.2404,890.6405,0.097631,-357.692558,-357.685477,-357.684533,-357.724218,25.269,-1384.12797675,-1391.238908738,-1398.350468235,-1296.626239263 -gdb_20737,Cc1c(c[nH]n1)C=O,3.40524,1.86663,1.2148,2.4784,66.23,-0.2463,-0.0421,0.2042,929.5453,0.108411,-378.76463,-378.757361,-378.756417,-378.796402,25.92,-1441.282123979,-1449.163637019,-1456.868192521,-1347.217269861 -gdb_20738,Cc1c(c[nH]n1)CO,3.32584,1.75881,1.16714,1.8482,66.78,-0.2258,0.0348,0.2606,991.057,0.131289,-379.941396,-379.933202,-379.932258,-379.974793,29.013,-1551.861759959,-1560.939932662,-1569.830480174,-1445.445646194 -gdb_20739,Cc1c(=O)cc[nH]n1,3.33452,2.3341,1.3846,4.8095,67.66,-0.2242,-0.0323,0.1919,840.7076,0.109028,-378.759488,-378.752628,-378.751684,-378.790451,25.765,-1438.055472701,-1446.193636922,-1453.898192424,-1343.4829638021 -gdb_20740,CC1=NNC=NC1=N,3.33452,2.42104,1.41472,3.8884,68.52,-0.2267,-0.0367,0.19,828.4181,0.109655,-374.920248,-374.913384,-374.912439,-374.951329,25.631,-1378.058709702,-1386.193736378,-1393.897664371,-1283.200056699 -gdb_20741,Cc1c(n[nH]n1)C#C,3.58317,1.96726,1.28005,0.6421,68.17,-0.2423,-0.0221,0.2202,887.599,0.096118,-357.625358,-357.618009,-357.617064,-357.657441,26.28,-1341.95937195,-1348.902131526,-1356.013063514,-1254.72307077 -gdb_20742,Cc1c(n[nH]n1)C#N,3.56784,1.99127,1.2882,4.0314,62.3,-0.281,-0.0471,0.2339,863.0251,0.085889,-373.728697,-373.721739,-373.720795,-373.76065,24.06,-1258.201353157,-1264.500288499,-1271.018851991,-1177.260849774 -gdb_20743,Cc1c(n[nH]n1)C=O,3.47408,1.90475,1.23971,3.3187,62.14,-0.2577,-0.0615,0.1962,903.1409,0.096613,-394.799416,-394.792255,-394.791311,-394.831327,24.779,-1314.506480709,-1321.566584468,-1328.678143965,-1226.906224309 -gdb_20744,Cc1c(n[nH]n1)CO,3.278,1.89045,1.28901,0.9691,62.69,-0.2534,-0.0023,0.2511,918.5736,0.120316,-395.987684,-395.979862,-395.978918,-396.020351,27.568,-1432.303725207,-1440.726151005,-1449.023702512,-1331.806903839 -gdb_20745,CC1=NNN=CC1=N,3.37377,2.3451,1.39521,1.8048,69.97,-0.2208,-0.0408,0.18,836.3972,0.109257,-374.891074,-374.884171,-374.883227,-374.922115,25.802,-1359.751762136,-1367.862315961,-1375.566871463,-1264.8680087731 -gdb_20746,CC1=NNN=NC1=N,3.38653,2.43174,1.42771,2.6413,65.68,-0.243,-0.0646,0.1784,808.6864,0.096649,-390.917213,-390.910321,-390.909377,-390.94868,25.11,-1227.550048543,-1234.778324714,-1241.889884211,-1139.310987981 -gdb_20747,Cc1cc(on1)C#C,7.55125,1.28242,1.10377,2.9023,71.82,-0.248,-0.0425,0.2054,1020.9248,0.094551,-361.434433,-361.427178,-361.426233,-361.465946,26.399,-1383.027325964,-1390.029698895,-1397.140630883,-1295.79353482 -gdb_20748,Cc1cc(on1)C#N,7.51468,1.28927,1.10805,4.5043,65.18,-0.2855,-0.0694,0.2161,994.0972,0.084169,-377.534186,-377.527286,-377.526342,-377.565532,24.343,-1297.019059897,-1303.35501827,-1309.873581762,-1216.0578487171 -gdb_20749,CC1=NOC(=N)C=C1,5.51685,1.60252,1.25146,3.665,69.87,-0.237,-0.0712,0.1658,926.9314,0.107328,-378.713105,-378.706108,-378.705164,-378.744331,26.116,-1408.949722754,-1417.001918242,-1424.706473744,-1314.542248722 -gdb_20750,CC1=NOC(=N)C=N1,5.66782,1.65139,1.28899,1.5343,65.54,-0.2576,-0.0918,0.1657,892.0225,0.095396,-394.760565,-394.75366,-394.752716,-394.791865,25.211,-1290.12712855,-1297.347874613,-1304.45943411,-1202.143464151 -gdb_20751,CC1=NOC(=N)N=C1,5.6885,1.64227,1.28453,4.2467,65.55,-0.2551,-0.0957,0.1594,895.2727,0.095189,-394.756807,-394.749806,-394.748862,-394.78907,25.201,-1287.768949728,-1294.929454927,-1302.041014424,-1200.389576496 -gdb_20752,Cc1nc(on1)C#C,7.33185,1.35477,1.15165,1.3657,66.56,-0.2729,-0.0594,0.2135,973.2789,0.083045,-377.496736,-377.489689,-377.488745,-377.528073,25.182,-1273.518847847,-1279.762562397,-1286.281125889,-1192.551989086 -gdb_20753,Cc1nc(on1)C#N,7.31239,1.36096,1.15565,3.3847,60.35,-0.3106,-0.0885,0.2222,947.9823,0.072479,-393.592991,-393.586273,-393.585328,-393.624161,23.275,-1185.315555298,-1190.876540056,-1196.801480034,-1110.621276501 -gdb_20754,Cc1ccc(=O)on1,5.5925,1.60094,1.25435,5.4891,63.74,-0.2665,-0.0844,0.1821,907.1501,0.095186,-398.613502,-398.606682,-398.605738,-398.644577,25.096,-1358.718882322,-1365.993594159,-1373.105153656,-1270.954218564 -gdb_20755,Cc1ncc(=O)on1,5.74866,1.64869,1.29148,3.4462,59.63,-0.267,-0.1078,0.1592,872.9301,0.083204,-414.657993,-414.651265,-414.650321,-414.68911,24.232,-1238.033213897,-1244.476476309,-1250.995039801,-1156.672279484 -gdb_20756,Cc1cnc(=O)on1,5.77343,1.64247,1.28895,5.7492,59.47,-0.2754,-0.1088,0.1666,875.3584,0.083092,-414.658582,-414.651773,-414.650828,-414.690236,24.199,-1238.4028166981,-1244.795250881,-1251.313186864,-1157.378854618 -gdb_20757,Cc1c(noc1C)C,3.26572,1.94914,1.24899,3.2531,71.45,-0.2373,0.005,0.2422,979.3325,0.140662,-363.886015,-363.877314,-363.87637,-363.919557,30.396,-1665.713855374,-1675.363061267,-1684.846604784,-1553.011356447 -gdb_20758,Cc1c(c(on1)C)N,3.37552,1.95858,1.2616,3.8229,68.55,-0.2076,0.0075,0.2151,951.466,0.129882,-379.928286,-379.919805,-379.918861,-379.961163,30.137,-1543.635116969,-1552.533194589,-1561.423742101,-1436.892698524 -gdb_20759,Cc1cc(on1)C=O,7.55944,1.26673,1.0923,4.8711,64.65,-0.2725,-0.0814,0.1911,1020.9359,0.094792,-398.609231,-398.602049,-398.601104,-398.641003,25.096,-1356.0387913831,-1363.086344962,-1370.19727695,-1268.711501398 -gdb_20760,Cc1nc(on1)C=O,7.46767,1.32801,1.13545,3.0967,59.39,-0.2888,-0.0987,0.1901,975.861,0.083192,-414.671612,-414.664582,-414.663637,-414.703282,24.047,-1246.579258968,-1252.833013662,-1259.350949645,-1165.565337032 -gdb_20761,Cc1nc(on1)CN,4.9982,1.40751,1.127,2.2258,63.1,-0.2488,-0.0149,0.234,1036.8023,0.119545,-395.986154,-395.978268,-395.977324,-396.019,27.504,-1431.343636437,-1439.725901659,-1448.023453166,-1330.95913918 -gdb_20762,Cc1cc(on1)CO,5.24922,1.29745,1.06408,2.1938,64.06,-0.2531,-0.0069,0.2462,1075.3788,0.118444,-399.797585,-399.789736,-399.788791,-399.830295,27.799,-1473.8900016551,-1482.296112219,-1490.593036217,-1373.78035334 -gdb_20763,Cc1nc(on1)CO,4.93586,1.43304,1.12803,1.1911,59.46,-0.2788,-0.0243,0.2546,1008.0084,0.106702,-415.865949,-415.858164,-415.85722,-415.898756,26.775,-1368.184855587,-1375.741946474,-1383.446501976,-1274.513449612 -gdb_20764,Cc1c(noc1N)C,3.27894,1.99885,1.2628,3.7212,68.21,-0.2063,0.0223,0.2286,945.7465,0.12985,-379.934944,-379.926458,-379.925514,-379.968076,30.261,-1547.813071891,-1556.708011966,-1565.598559478,-1441.230668241 -gdb_20765,Cc1c(c(on1)N)N,3.35144,2.01334,1.27768,3.5173,64.62,-0.2049,0.0224,0.2273,917.863,0.119379,-395.978435,-395.970348,-395.969404,-396.01052,29.711,-1426.499894466,-1434.756030379,-1443.053581886,-1325.63786286 -gdb_20766,Cc1c(con1)C#C,3.58128,1.90093,1.25142,2.3818,67.99,-0.2446,-0.0254,0.2192,902.6854,0.094569,-361.435317,-361.42804,-361.427096,-361.46691,26.541,-1383.58204392,-1390.570611653,-1397.68217115,-1296.398453496 -gdb_20767,Cc1c(con1)C#N,3.55749,1.92493,1.25882,1.3157,62.26,-0.284,-0.0498,0.2341,877.9955,0.084386,-377.539077,-377.532196,-377.531252,-377.57048,24.313,-1300.088206416,-1306.43608746,-1312.954650952,-1219.162763249 -gdb_20768,Cc1c(con1)C=O,3.41119,1.86188,1.21356,1.6431,61.81,-0.2647,-0.0643,0.2004,917.5811,0.095037,-398.611594,-398.604446,-398.603502,-398.643302,25.078,-1357.5215951501,-1364.590484035,-1371.702043532,-1270.154144589 -gdb_20769,Cc1c(con1)CO,3.33737,1.75811,1.16824,4.218,62.86,-0.248,0.0011,0.2491,977.354,0.118323,-399.792645,-399.78472,-399.783775,-399.825494,27.859,-1470.790107195,-1479.148527075,-1487.445451073,-1370.767682631 -gdb_20770,CC1=NOC=CC1=N,3.32265,2.32517,1.37945,2.3238,68.65,-0.2387,-0.0471,0.1915,845.4922,0.107893,-378.707023,-378.700189,-378.699244,-378.73798,25.791,-1405.133213016,-1413.287692471,-1420.991620464,-1310.556939063 -gdb_20771,Cc1c(=O)ccon1,3.34167,2.33867,1.3875,1.8305,63.14,-0.2491,-0.0628,0.1863,826.3351,0.095423,-398.602158,-398.59539,-398.594445,-398.633138,24.987,-1351.600420226,-1358.907762531,-1366.018694519,-1263.776143113 -gdb_20772,CC1=NOC=NC1=N,3.34332,2.42332,1.41716,0.7571,63.84,-0.2643,-0.0586,0.2057,814.4401,0.096259,-394.769008,-394.762272,-394.761328,-394.800081,24.74,-1295.425187037,-1302.751982121,-1309.863541618,-1207.299078095 -gdb_20773,Cc1c(=O)ncon1,3.38219,2.43111,1.4268,2.135,58.36,-0.2635,-0.0757,0.1878,795.5809,0.083661,-414.66112,-414.654442,-414.653498,-414.692265,23.963,-1239.99543454,-1246.470072402,-1252.988635894,-1158.652070379 -gdb_20774,Cc1c(non1)C#C,3.58259,1.96413,1.27867,3.8855,64.1,-0.2756,-0.0597,0.2159,875.5364,0.082493,-377.456628,-377.449496,-377.448552,-377.488238,25.477,-1248.350716875,-1254.54109316,-1261.059656652,-1167.5551680711 -gdb_20775,Cc1c(non1)C#N,3.56577,1.98736,1.28631,2.9457,58.53,-0.3207,-0.0869,0.2338,851.6871,0.072021,-393.555885,-393.549089,-393.548145,-393.587344,23.486,-1162.031206344,-1167.5432454,-1173.468812887,-1087.518277648 -gdb_20776,Cc1c(non1)C=O,3.4772,1.89435,1.23571,4.2712,57.83,-0.2818,-0.0939,0.1879,893.5461,0.082582,-414.627187,-414.620071,-414.619126,-414.659095,24.323,-1218.702171643,-1224.901960563,-1231.419896546,-1137.837596849 -gdb_20777,Cc1c(non1)CO,3.27483,1.89509,1.29156,2.6353,59.04,-0.291,-0.0405,0.2505,904.5478,0.106698,-415.821851,-415.814233,-415.813289,-415.854227,26.782,-1340.512963705,-1348.174848595,-1355.879404097,-1246.571101351 -gdb_20778,CC1=NON=CC1=N,3.3537,2.33405,1.38794,2.1533,65.49,-0.2637,-0.076,0.1877,827.5826,0.095193,-394.717141,-394.710341,-394.709397,-394.748157,25.215,-1262.878177734,-1270.164812242,-1277.276371739,-1174.716300779 -gdb_20779,Cc1c(=O)cnon1,3.37445,2.3458,1.39567,0.9304,60.05,-0.2616,-0.094,0.1676,809.1712,0.082679,-414.608486,-414.601741,-414.600797,-414.639547,24.437,-1206.967125834,-1213.399720593,-1219.918284085,-1125.571050917 -gdb_20780,CC1=NON=NC1=N,3.3353,2.426,1.41666,1.8287,61.9,-0.2699,-0.0939,0.176,801.7265,0.082233,-410.75073,-410.743802,-410.742858,-410.782242,25.054,-1135.351406191,-1141.668539294,-1148.187102786,-1053.878147667 -gdb_20781,Cc1c(=O)nnon1,3.36632,2.42782,1.42288,2.4591,56.6,-0.266,-0.1125,0.1536,784.888,0.069424,-430.639417,-430.632469,-430.631524,-430.671093,24.516,-1077.772435369,-1083.188465548,-1089.113405526,-1003.139652454 -gdb_20782,CC1CC2=CC=NN12,4.69135,1.88929,1.45404,2.9532,71.38,-0.2326,0.0347,0.2672,863.7988,0.133022,-342.777039,-342.770312,-342.769368,-342.808131,25.413,-1585.4021160091,-1595.4014719241,-1604.292019436,-1477.7956176711 -gdb_20783,CC1CC2=CN=NN12,4.81659,1.87971,1.46344,5.29,67.34,-0.2493,0.0116,0.2609,844.0267,0.120926,-358.8114,-358.804833,-358.803889,-358.842239,24.518,-1458.359781414,-1467.570358516,-1475.867910023,-1356.9718972661 -gdb_20784,CC1CC2=NC=NN12,4.86672,1.89645,1.4718,3.8606,66.52,-0.2526,0.0211,0.2737,840.4113,0.121481,-358.835713,-358.829131,-358.828187,-358.866779,24.299,-1473.616407731,-1482.8175721981,-1491.115123705,-1372.3709681261 -gdb_20785,CC1CN2N=CC=C12,4.87602,1.80169,1.4233,3.1029,71.41,-0.2336,0.0329,0.2665,879,0.1332,-342.773603,-342.766863,-342.765919,-342.804686,25.321,-1583.245995085,-1593.237193383,-1602.127740895,-1475.633849166 -gdb_20786,CC1CN2N=CN=C12,4.9371,1.8513,1.45758,3.7319,66.57,-0.2534,0.0201,0.2735,849.0541,0.121671,-358.832304,-358.825685,-358.824741,-358.863407,24.207,-1471.47722955,-1480.655176184,-1488.952727691,-1370.255007778 -gdb_20787,CC1CN2N=NC=C12,5.01312,1.79314,1.42876,5.3682,67.4,-0.2505,0.0097,0.2602,859.8868,0.121095,-358.807952,-358.801375,-358.800431,-358.838798,24.441,-1456.196130382,-1465.400432394,-1473.697983901,-1354.812638797 -gdb_20788,CCc1c(cn[nH]1)C,2.98284,1.83192,1.24592,2.6511,74.18,-0.2217,0.0286,0.2503,1011.1854,0.155059,-344.021319,-344.01288,-344.011936,-344.055037,30.104,-1738.3473946151,-1749.0495606101,-1759.126100132,-1619.0177731391 -gdb_20789,CCc1c(cno1)C,3.00861,1.85412,1.24377,3.3016,70.97,-0.241,-0.0025,0.2386,999.1241,0.141947,-363.875559,-363.867333,-363.866388,-363.909097,29.051,-1659.1526212701,-1669.099893938,-1678.582809946,-1546.4476123071 -gdb_20790,CCc1c(nn[nH]1)C,3.10329,1.80993,1.25003,4.6457,70.49,-0.2375,0.0059,0.2434,994.0792,0.142841,-360.060772,-360.052448,-360.051504,-360.094791,29.14,-1614.500335848,-1624.3854851251,-1633.869028642,-1501.736968548 -gdb_20791,CCc1c(nno1)C,3.17139,1.82167,1.25071,4.1537,67.56,-0.255,-0.0294,0.2257,979.7595,0.129428,-379.920294,-379.912121,-379.911177,-379.953765,28.555,-1538.6200650411,-1547.7114154331,-1556.601962945,-1432.250386942 -gdb_20792,CCc1cn[nH]c1C,3.06283,1.78144,1.23535,2.62,74.17,-0.2225,0.0283,0.2508,1016.6003,0.155018,-344.021458,-344.013026,-344.012082,-344.055162,30.106,-1738.434618366,-1749.1411769241,-1759.217716446,-1619.0962117641 -gdb_20793,CCc1c([nH]nn1)C,3.08697,1.823,1.24784,4.491,70.72,-0.2386,0.0054,0.2439,995.5477,0.142921,-360.061122,-360.052865,-360.05192,-360.094791,29.122,-1614.7199639981,-1624.6471563781,-1634.130072386,-1501.736968548 -gdb_20794,CCc1cnoc1C,3.12562,1.75908,1.22463,3.3749,70.72,-0.2415,-0.0032,0.2383,1009.4195,0.141862,-363.875403,-363.867189,-363.866245,-363.908946,29.063,-1659.0547298661,-1669.0095326421,-1678.493076159,-1546.3528584481 -gdb_20795,CCc1c(onn1)C,3.17033,1.80275,1.24497,4.0794,67.47,-0.2555,-0.03,0.2255,983.4961,0.129455,-379.920389,-379.912281,-379.911336,-379.953622,28.533,-1538.6796783961,-1547.8118168731,-1556.701736876,-1432.1606531551 -gdb_20796,CCc1c(cn[nH]1)N,3.08456,1.82644,1.24916,2.3345,70.89,-0.1969,0.0285,0.2255,986.8664,0.144075,-360.064178,-360.055799,-360.054855,-360.097738,29.963,-1616.6376315021,-1626.488267784,-1635.971811301,-1503.586237571 -gdb_20797,CCc1c(cno1)N,3.1351,1.84315,1.24026,3.8653,67.98,-0.2092,-0.0008,0.2084,975.4717,0.130989,-379.917568,-379.90949,-379.908546,-379.950806,28.896,-1536.9094755071,-1546.0604392541,-1554.950986766,-1430.393587811 -gdb_20798,CCc1c(nn[nH]1)N,3.22304,1.80521,1.25783,4.2201,67.39,-0.2089,0.0064,0.2152,967.4921,0.132262,-376.107392,-376.099362,-376.098417,-376.140466,28.784,-1495.150634084,-1504.331090754,-1513.221010757,-1388.1716447461 -gdb_20799,CCc1c(nno1)N,3.25628,1.82668,1.26608,4.0091,64.38,-0.2265,-0.0298,0.1967,950.3588,0.118612,-395.964963,-395.956906,-395.955961,-395.998228,28.18,-1418.046093218,-1426.321054401,-1434.617978399,-1317.924522232 -gdb_20800,CCc1cn[nH]c1N,3.18176,1.79049,1.25555,3.2065,70.48,-0.202,0.0356,0.2376,983.1669,0.143963,-360.066261,-360.05791,-360.056966,-360.099961,30.013,-1617.944732749,-1627.812939283,-1637.2964828,-1504.9811900781 -gdb_20801,CCc1c([nH]nn1)N,3.23981,1.80945,1.23786,4.8899,67.4,-0.2172,0.0132,0.2304,974.2525,0.131982,-376.105061,-376.096996,-376.096051,-376.138152,28.967,-1493.687910605,-1502.84640446,-1511.736324463,-1386.71958892 -gdb_20802,CCc1cnoc1N,3.25493,1.7649,1.24621,3.8481,67.43,-0.2101,0.0143,0.2244,975.6925,0.131061,-379.924404,-379.916424,-379.91548,-379.957309,28.981,-1541.199127031,-1550.41158666,-1559.302134172,-1434.4742788381 -gdb_20803,CCc1c(onn1)N,3.26035,1.80732,1.25815,4.9052,64.73,-0.2226,-0.0141,0.2085,954.2263,0.118187,-395.970131,-395.962097,-395.961153,-396.003282,28.891,-1421.28905973,-1429.5784536201,-1437.8760051271,-1321.0959527181 -gdb_20804,CCc1c(cn[nH]1)O,3.12564,1.83502,1.26008,1.3152,67.2,-0.2046,0.0263,0.2309,965.0519,0.131525,-379.941971,-379.933825,-379.93288,-379.975849,29.08,-1552.2225776341,-1561.3308707691,-1570.220790772,-1446.108295698 -gdb_20805,CCc1c(nn[nH]1)O,3.28618,1.80463,1.26059,3.3468,63.65,-0.2213,0.0002,0.2215,949.3494,0.119993,-395.987406,-395.979742,-395.978798,-396.020129,27.589,-1432.1292777051,-1440.650849925,-1448.948401432,-1331.667596841 -gdb_20806,CCc1c(nno1)O,3.34288,1.82303,1.26687,2.9056,60.84,-0.2385,-0.0368,0.2017,931.97,0.106397,-415.842913,-415.835311,-415.834367,-415.875509,26.974,-1353.7295582631,-1361.401483297,-1369.106038799,-1259.9257478891 -gdb_20807,CCc1cn[nH]c1O,3.22418,1.77644,1.24711,2.7935,66.47,-0.211,0.0405,0.2515,971.743,0.131515,-379.944698,-379.936662,-379.935717,-379.977825,28.999,-1553.9337946771,-1563.1111138021,-1572.001033805,-1447.348253482 -gdb_20808,CCc1cc(n[nH]1)C,5.57682,1.20609,1.08396,2.3722,75.27,-0.2273,0.031,0.2583,1152.7472,0.15486,-344.025059,-344.01661,-344.015665,-344.058738,30.279,-1740.694278275,-1751.3901691801,-1761.466081193,-1621.3401839481 -gdb_20809,CCc1cc(no1)C,6.03533,1.21776,1.0954,2.936,71.77,-0.2468,0.0008,0.2476,1127.9045,0.141889,-363.880074,-363.871913,-363.870969,-363.913195,29.157,-1661.985824405,-1671.9738851581,-1681.457428675,-1549.0191441891 -gdb_20810,CCc1cc(n[nH]1)N,5.65542,1.22177,1.09365,2.1794,71.66,-0.1961,0.0354,0.2315,1113.231,0.144185,-360.073372,-360.065187,-360.064243,-360.106384,30.111,-1622.4069492481,-1632.379322276,-1641.862865793,-1509.0116803851 -gdb_20811,CCc1cc(no1)N,6.13943,1.23492,1.10461,3.12,68.23,-0.2256,0.0086,0.2342,1088.1707,0.131335,-379.929273,-379.921423,-379.920479,-379.961853,28.822,-1544.2544683521,-1553.5485041511,-1562.439051663,-1437.3256797341 -gdb_20812,CCc1cc(n[nH]1)O,5.68945,1.22736,1.09891,2.4802,67.29,-0.2149,0.0289,0.2438,1086.7345,0.131865,-379.953786,-379.94592,-379.944976,-379.986632,28.835,-1559.636596469,-1568.9205921241,-1577.811139636,-1452.874725245 -gdb_20813,CCc1cc(no1)O,6.19109,1.23888,1.11003,1.9095,64,-0.2463,0.0005,0.2467,1062.2143,0.119076,-399.808065,-399.800551,-399.799607,-399.840438,27.399,-1480.4662959751,-1489.082622054,-1497.380173561,-1380.1451771271 -gdb_20814,CCc1ccnn1C,3.30256,1.83959,1.30391,2.5994,74.45,-0.2275,0.0274,0.2549,975.4845,0.155117,-344.015658,-344.007399,-344.006455,-344.049083,29.453,-1734.795066166,-1745.6101837811,-1755.686723303,-1615.2815845531 -gdb_20815,CCc1cnn(c1)C,5.5507,1.2191,1.08897,2.2259,75.59,-0.2259,0.0265,0.2524,1144.32,0.154906,-344.014324,-344.005902,-344.004958,-344.048515,29.56,-1733.95796916,-1744.670802808,-1754.74734233,-1614.9251594411 -gdb_20816,CCc1cn(nn1)C,6.01291,1.23634,1.11526,4.1448,71.75,-0.2437,0.0056,0.2493,1110.7899,0.142938,-360.054756,-360.046569,-360.045625,-360.088288,28.634,-1610.725241704,-1620.696359714,-1630.179903231,-1497.656277521 -gdb_20817,CCc1cncnn1,4.87885,1.55761,1.29735,2.7102,68.73,-0.2351,-0.071,0.1641,943.5754,0.12031,-358.859587,-358.852472,-358.851528,-358.89192,25.43,-1488.597557597,-1497.464259767,-1505.761811274,-1388.1471718951 -gdb_20818,CCc1cnncn1,5.03328,1.5308,1.2779,3.3109,68.68,-0.2356,-0.0697,0.1659,949.6333,0.120416,-358.860811,-358.853714,-358.85277,-358.893076,25.373,-1489.365628613,-1498.2436259451,-1506.541177452,-1388.8725722991 -gdb_20819,CCc1cnnn1C,3.34567,1.83821,1.30729,4.9009,70.33,-0.2447,0.0065,0.2511,957.6007,0.143118,-360.05345,-360.045366,-360.044422,-360.086513,28.511,-1609.90571495,-1619.941466387,-1629.425009904,-1496.5424490461 -gdb_20820,CCc1cnnnn1,5.03747,1.54734,1.30106,5.096,65,-0.254,-0.0886,0.1654,926.1995,0.106697,-374.854433,-374.847197,-374.846253,-374.886858,25.345,-1336.759204867,-1344.660798195,-1352.365353697,-1242.7439239601 -gdb_20821,CCc1c[nH]nc1C,3.12534,1.78799,1.2477,1.9387,73.89,-0.2273,0.0316,0.2589,1007.6891,0.154852,-344.022064,-344.013682,-344.012737,-344.055458,30.289,-1738.81488882,-1749.5528228281,-1759.628734841,-1619.281954428 -gdb_20822,CCc1c[nH]nc1N,3.25676,1.78883,1.25869,1.7545,70.59,-0.1983,0.0365,0.2348,979.7626,0.14419,-360.070495,-360.062351,-360.061407,-360.103066,30.105,-1620.601605855,-1630.599706752,-1640.083250269,-1506.9296055231 -gdb_20823,CCc1c[nH]nc1O,3.36339,1.81402,1.2773,1.8825,66.61,-0.2146,0.031,0.2456,951.5959,0.13194,-379.951401,-379.943568,-379.942624,-379.983821,28.859,-1558.139987504,-1567.4446909561,-1576.335238468,-1451.110797446 -gdb_20824,CCc1conc1C,3.14375,1.78763,1.24738,3.2243,69.83,-0.2495,-0.0008,0.2487,992.9379,0.141919,-363.873976,-363.865853,-363.864909,-363.906962,29.121,-1658.1592745231,-1668.1711806181,-1677.654724135,-1545.1078805921 -gdb_20825,CCc1conc1N,3.27988,1.78936,1.26076,3.4626,66.57,-0.2301,0.0075,0.2377,964.1134,0.1314,-379.923385,-379.91557,-379.914625,-379.955696,28.767,-1540.5596953601,-1549.875693974,-1558.765613977,-1433.462106821 -gdb_20826,CCc1conc1O,3.38214,1.81243,1.27792,2.0398,62.74,-0.2538,0.0002,0.254,937.263,0.119242,-399.802791,-399.795319,-399.794375,-399.834942,27.331,-1477.1568135091,-1485.799494966,-1494.097046473,-1376.6963876631 -gdb_20827,CCc1[nH]nc(n1)C,4.86822,1.35656,1.12348,2.5516,70.59,-0.2446,0.0209,0.2655,1089.748,0.143534,-360.092271,-360.084073,-360.083129,-360.125799,28.974,-1634.266241839,-1644.23045725,-1653.714000767,-1521.19476762 -gdb_20828,CCc1nc(no1)C,5.9115,1.28099,1.14343,1.6247,66.99,-0.2747,-0.0132,0.2615,1078.1557,0.130414,-379.948007,-379.939994,-379.93905,-379.981389,28.008,-1556.0102219581,-1565.2019737901,-1574.092521302,-1449.584695558 -gdb_20829,CCc1[nH]nc(n1)N,4.98492,1.373,1.13917,2.1197,67.17,-0.2075,0.0255,0.233,1050.4178,0.132988,-376.143461,-376.135589,-376.134645,-376.176237,28.748,-1517.784256205,-1527.063859297,-1535.954406809,-1410.618269185 -gdb_20830,CCc1nc(no1)N,5.9852,1.3044,1.15686,1.9403,63.51,-0.2351,-0.0047,0.2303,1037.252,0.119923,-395.999918,-395.992219,-395.991275,-396.032761,27.719,-1439.980670313,-1448.480279718,-1456.777831225,-1339.594290529 -gdb_20831,CCc1[nH]nc(n1)O,5.01928,1.37672,1.14267,3.4534,62.78,-0.2298,0.016,0.2458,1026.6453,0.12074,-396.021057,-396.013514,-396.012569,-396.05362,27.305,-1453.245583064,-1461.843083873,-1470.140007871,-1352.68350076 -gdb_20832,CCc1nc(no1)O,6.01195,1.30876,1.16105,3.3799,59.28,-0.2608,-0.0166,0.2442,1013.229,0.107586,-415.874988,-415.867585,-415.866641,-415.907852,26.26,-1373.856909438,-1381.653708763,-1389.358264265,-1280.221271476 -gdb_20833,CCc1nccnn1,4.89532,1.59355,1.31432,2.247,69.02,-0.2336,-0.0703,0.1633,934.5426,0.120226,-358.861156,-358.854052,-358.853108,-358.893431,25.458,-1489.582119218,-1498.4557239871,-1506.753275494,-1389.095337994 -gdb_20834,CCc1ncnn1C,3.30019,1.90376,1.33397,3.342,69.73,-0.249,0.0138,0.2628,945.7373,0.143804,-360.080902,-360.072771,-360.071827,-360.114476,28.238,-1627.132092018,-1637.138350532,-1646.621894049,-1514.0894832131 -gdb_20835,CCc1ncnnn1,5.049,1.59066,1.33683,3.1366,64.55,-0.252,-0.0899,0.1621,910.0655,0.107629,-374.886784,-374.879608,-374.878664,-374.919741,24.914,-1357.059748526,-1364.9989923941,-1372.703547896,-1263.378302407 -gdb_20836,CCc1ccn(n1)C,5.17317,1.28732,1.12296,2.0006,75.67,-0.2292,0.0284,0.2576,1116.9358,0.154788,-344.017359,-344.008917,-344.007973,-344.051885,29.648,-1735.862458975,-1746.562742443,-1756.639281965,-1617.0398647711 -gdb_20837,CCc1ncn(n1)C,5.73611,1.29272,1.14041,2.7245,71.11,-0.2484,0.0152,0.2636,1088.2595,0.143659,-360.082329,-360.074203,-360.073259,-360.115739,28.35,-1628.027547361,-1638.03694342,-1647.520486937,-1514.8820270801 -gdb_20838,CCc1cnn(n1)C,5.19079,1.31487,1.14746,0.3687,71.61,-0.2456,0.0027,0.2483,1085.0984,0.143472,-360.06151,-360.053299,-360.052355,-360.095528,28.356,-1614.96343749,-1624.919495284,-1634.403038801,-1502.199442681 -gdb_20839,CCc1nnn(n1)C,5.84183,1.30392,1.16514,2.4253,67.52,-0.2745,-0.0172,0.2573,1061.2862,0.131434,-376.103989,-376.095967,-376.095022,-376.137794,27.439,-1493.015220957,-1502.200697699,-1511.090617702,-1386.494940698 -gdb_20840,CCc1[nH]c(=O)[nH]n1,5.11612,1.35911,1.14582,3.4017,63.15,-0.2196,0.0209,0.2405,1025.9339,0.120493,-396.03629,-396.028644,-396.0277,-396.06867,27.597,-1462.804427661,-1471.337295043,-1479.63484655,-1362.1275112101 -gdb_20841,CCc1n[nH]c(=O)o1,4.98475,1.43754,1.18853,3.0087,59.65,-0.2439,0.0034,0.2473,984.6211,0.107881,-415.910716,-415.903307,-415.902362,-415.942906,26.303,-1396.27655099,-1404.069585261,-1411.773513254,-1302.217971962 -gdb_20842,CCc1cc([nH]n1)C,5.17206,1.24572,1.08237,2.3917,75.24,-0.2277,0.0296,0.2574,1146.6982,0.154768,-344.025109,-344.0166,-344.015655,-344.059084,30.3,-1740.725653725,-1751.38389409,-1761.459806103,-1621.557302062 -gdb_20843,CCc1nc([nH]n1)C,4.88828,1.35285,1.13518,2.6814,70.63,-0.2449,0.0169,0.2618,1086.5386,0.1433,-360.092238,-360.083877,-360.082933,-360.126995,29.052,-1634.245534042,-1644.107465486,-1653.591009003,-1521.9452683841 -gdb_20844,CCc1cc([nH]n1)N,5.25137,1.26094,1.09132,3.1397,71.55,-0.2025,0.0413,0.2438,1108.1676,0.143888,-360.070213,-360.061921,-360.060977,-360.103337,30.238,-1620.424648317,-1630.329877882,-1639.813421399,-1507.0996604621 -gdb_20845,CCc1nc([nH]n1)N,4.97032,1.37468,1.14803,3.2751,67.06,-0.2202,0.034,0.2542,1047.2054,0.132759,-376.142019,-376.134089,-376.133145,-376.174562,28.919,-1516.879388227,-1526.122595797,-1535.013143309,-1409.56719161 -gdb_20846,CCc1cc([nH]n1)O,5.31762,1.26452,1.09257,2.6084,66.95,-0.2147,0.0433,0.258,1083.2568,0.131466,-379.948469,-379.940493,-379.939549,-379.981222,29.146,-1556.300131116,-1565.515100781,-1574.405648293,-1449.479901555 -gdb_20847,CCc1c(c[nH]n1)C,3.0179,1.85573,1.26223,1.9648,73.89,-0.2274,0.0311,0.2585,1000.5652,0.154876,-344.021898,-344.013492,-344.012548,-344.055382,30.292,-1738.710722326,-1749.433596118,-1759.51013564,-1619.2342637441 -gdb_20848,CCc1c(c[nH]n1)N,3.12531,1.85899,1.27394,2.5043,70.75,-0.1925,0.0334,0.2259,972.2018,0.14391,-360.064769,-360.056472,-360.055528,-360.097652,30.302,-1617.008489321,-1626.910581341,-1636.394124858,-1503.532271797 -gdb_20849,CCc1c(c[nH]n1)O,3.1907,1.86569,1.28449,0.5121,66.71,-0.2082,0.0274,0.2357,949.0077,0.131322,-379.942111,-379.934024,-379.93308,-379.975026,29.273,-1552.310428894,-1561.45574506,-1570.346292572,-1445.5918557911 -gdb_20850,CCc1c(n[nH]n1)C,3.10786,1.84924,1.27549,0.6089,69.74,-0.2461,0.0057,0.2518,979.6549,0.143405,-360.067361,-360.059125,-360.05818,-360.100893,29.043,-1618.634992649,-1628.575362718,-1638.058278726,-1505.566028466 -gdb_20851,CCc1c(n[nH]n1)N,3.2452,1.85325,1.28844,1.4262,66.65,-0.2124,0.0104,0.2227,949.8089,0.132602,-376.11488,-376.106868,-376.105924,-376.147632,28.953,-1499.849421476,-1509.041173308,-1517.93172082,-1392.66837424 -gdb_20852,CCc1c(n[nH]n1)O,3.34397,1.8773,1.30358,0.8655,62.79,-0.2302,0.0038,0.234,923.3586,0.120338,-395.993874,-395.986201,-395.985257,-396.026347,27.69,-1436.188005917,-1444.703930556,-1453.001482063,-1335.569447803 -gdb_20853,CCC1=NOC(=N)O1,6.78954,1.31653,1.11788,2.8472,60.88,-0.2515,-0.0053,0.2463,1026.6311,0.106798,-415.858458,-415.851128,-415.850183,-415.890565,26.199,-1363.484185668,-1371.32679315,-1379.030721143,-1269.373523393 -gdb_20854,CCc1[nH]c(=O)on1,6.87664,1.27847,1.09256,5.667,59.31,-0.2547,0.0016,0.2563,1036.055,0.107499,-415.892853,-415.885456,-415.884512,-415.925136,26.369,-1385.0673577231,-1392.867922102,-1400.572477604,-1291.0671370321 -gdb_20855,CCc1noc(=O)o1,6.89344,1.31519,1.1197,4.4891,55.76,-0.2844,-0.0143,0.2701,1005.425,0.094931,-435.765496,-435.758384,-435.75744,-435.797454,24.977,-1317.420632505,-1324.511484205,-1331.623043702,-1229.954035522 -gdb_20856,CCc1cc(on1)C,5.31711,1.25612,1.09022,2.9794,71.55,-0.247,0,0.247,1124.9894,0.141801,-363.879759,-363.871559,-363.870615,-363.91299,29.182,-1661.78815907,-1671.751746972,-1681.235290489,-1548.890504844 -gdb_20857,CCc1nc(on1)C,5.07626,1.35362,1.1442,1.6497,66.89,-0.2752,-0.014,0.2613,1066.932,0.130308,-379.948191,-379.940124,-379.93918,-379.981478,28.044,-1556.125683614,-1565.2835499601,-1574.1740974721,-1449.640543859 -gdb_20858,CCc1cc(on1)N,5.41776,1.27467,1.10187,3.5547,68.28,-0.2136,0.0191,0.2327,1084.6327,0.131009,-379.92956,-379.921638,-379.920694,-379.962108,29.135,-1544.434563435,-1553.683418586,-1562.5739660981,-1437.485694529 -gdb_20859,CCc1nc(on1)N,5.17899,1.37829,1.15962,2.6907,63.52,-0.2407,0.0103,0.251,1025.9978,0.119851,-396.002788,-395.99514,-395.994196,-396.034995,27.871,-1441.781621143,-1450.313233507,-1458.610785014,-1340.996145635 -gdb_20860,CCc1c(con1)C,3.04886,1.85383,1.26342,3.1752,69.83,-0.2494,-0.0011,0.2483,984.6746,0.141988,-363.873781,-363.865653,-363.864709,-363.90672,29.111,-1658.036910268,-1668.045678818,-1677.529222335,-1544.956023414 -gdb_20861,CCc1c(con1)N,3.15592,1.85889,1.27735,3.8095,66.78,-0.2147,0.0021,0.2167,955.8612,0.131071,-379.91654,-379.908569,-379.907625,-379.949074,28.984,-1536.264396255,-1545.482503465,-1554.373050977,-1429.306742223 -gdb_20862,CCc1c(non1)C,3.13136,1.85347,1.27664,4.0912,66.03,-0.2889,-0.0329,0.256,963.5522,0.129871,-379.902313,-379.894315,-379.893371,-379.935245,28.243,-1527.336825712,-1536.537990179,-1545.428537691,-1420.6289202621 -gdb_20863,CCc1c(non1)N,3.2663,1.85732,1.29174,4.6685,62.97,-0.2453,-0.0255,0.2198,933.9084,0.119209,-395.95083,-395.943108,-395.942164,-395.983127,27.995,-1409.177508521,-1417.662685219,-1425.960236726,-1308.4485088231 -gdb_20864,CCCc1ccn[nH]1,6.49811,1.03678,0.96154,2.744,74.2,-0.2303,0.0269,0.2572,1244.4552,0.155913,-344.017194,-344.009184,-344.008239,-344.05066,28.954,-1735.7589199901,-1746.7302873461,-1756.806199359,-1616.2711662461 -gdb_20865,CCCc1ccno1,6.63293,1.06799,0.97978,3.0679,71.05,-0.2506,-0.0062,0.2444,1209.6609,0.142761,-363.870733,-363.862941,-363.861997,-363.903779,27.922,-1656.124262836,-1666.34387441,-1675.827417927,-1543.1105194451 -gdb_20866,CCCc1cnn[nH]1,6.78113,1.03438,0.95895,4.9685,70.32,-0.249,0.0032,0.2521,1225.127,0.143766,-360.053525,-360.045652,-360.044707,-360.086937,27.949,-1609.952778125,-1620.1209339611,-1629.603849969,-1496.808512862 -gdb_20867,CCCc1cnno1,6.93949,1.05836,0.97633,4.1829,67.53,-0.2678,-0.0339,0.2339,1192.996,0.130226,-379.912643,-379.904868,-379.903924,-379.945656,27.473,-1533.818993682,-1543.1600926561,-1552.050640168,-1427.1619164611 -gdb_20868,CCCc1c[nH]nc1,6.54324,1.01002,0.93832,2.2175,73.82,-0.2316,0.0268,0.2583,1265.2652,0.155873,-344.014522,-344.006509,-344.005565,-344.047939,28.999,-1734.082215942,-1745.0517007711,-1755.128240293,-1614.5637142571 -gdb_20869,CCCc1c[nH]nn1,6.72465,1.0457,0.96687,3.9837,70.38,-0.2486,0.0026,0.2512,1220.3449,0.143665,-360.053895,-360.046038,-360.045093,-360.087229,28.04,-1610.1849564551,-1620.3631524351,-1629.846068443,-1496.99174549 -gdb_20870,CCCc1cnoc1,6.63177,1.00816,0.93271,3.3268,69.94,-0.2533,-0.008,0.2454,1251.878,0.142703,-363.865071,-363.857243,-363.856299,-363.898309,27.933,-1652.5713068781,-1662.768328128,-1672.251871645,-1539.678045215 -gdb_20871,CCCc1conn1,6.74975,1.04119,0.9604,3.6628,66.8,-0.2671,-0.0363,0.2308,1209.3795,0.130193,-379.909579,-379.901828,-379.900884,-379.942593,27.457,-1531.8963061061,-1541.2524652961,-1550.143012808,-1425.239856394 -gdb_20872,CCCc1[nH]ncn1,6.86568,1.06108,0.975,3.0493,69.79,-0.2543,0.0154,0.2696,1209.7795,0.144518,-360.082044,-360.074205,-360.073261,-360.115701,27.672,-1627.848707296,-1638.0381984381,-1647.521741955,-1514.8581817381 -gdb_20873,CCCc1ncno1,6.81718,1.08831,1.00642,2.0934,66.4,-0.2837,-0.0215,0.2622,1172.3185,0.131283,-379.936144,-379.928454,-379.92751,-379.969608,26.762,-1548.5660826911,-1557.96051993,-1566.851067442,-1442.192012029 -gdb_20874,CCCc1cc[nH]n1,6.48856,1.04133,0.96275,1.9389,74.13,-0.2384,0.0281,0.2666,1243.8696,0.155707,-344.017519,-344.009492,-344.008548,-344.051077,29.108,-1735.962860415,-1746.9235601181,-1757.00009964,-1616.5328374991 -gdb_20875,CCCc1nc[nH]n1,6.74168,1.07393,0.98655,2.3162,69.87,-0.2552,0.013,0.2682,1201.74,0.144436,-360.0815,-360.073731,-360.072787,-360.114498,27.767,-1627.5073424,-1637.740759172,-1647.224302689,-1514.1032884111 -gdb_20876,CCCc1cn[nH]n1,6.71308,1.0388,0.96958,0.5515,69.87,-0.2571,-0.0001,0.2569,1220.9757,0.144328,-360.05961,-360.051738,-360.050794,-360.093275,27.786,-1613.77117039,-1623.939953735,-1633.423497252,-1500.7856649041 -gdb_20877,CCCc1n[nH]nn1,6.90271,1.06966,0.99484,1.9929,66.16,-0.2844,-0.0236,0.2608,1180.8494,0.132174,-376.100434,-376.092739,-376.091795,-376.133946,26.778,-1490.784426462,-1500.175098647,-1509.065646159,-1384.080286066 -gdb_20878,CCCc1ccon1,6.65564,1.03852,0.95704,2.8771,70.22,-0.2605,-0.0054,0.2551,1229.5144,0.142655,-363.868724,-363.860925,-363.859981,-363.901803,28.01,-1654.863597255,-1665.0788162661,-1674.562359783,-1541.870561661 -gdb_20879,CCCc1ncon1,6.87313,1.07083,0.98466,1.2221,65.99,-0.2886,-0.0221,0.2665,1186.2669,0.1313,-379.934436,-379.926824,-379.92588,-379.967301,26.793,-1547.494297319,-1556.9376802601,-1565.828227772,-1440.7443487661 -gdb_20880,CCCc1cnon1,6.77138,1.03637,0.95923,3.8791,66.38,-0.2973,-0.0408,0.2565,1211.1616,0.130592,-379.893083,-379.885387,-379.884443,-379.926257,27.074,-1521.544917642,-1530.935589827,-1539.826137339,-1414.9888693701 -gdb_20881,CCCc1nnon1,6.90781,1.06889,0.98703,2.9806,62.94,-0.3135,-0.0679,0.2456,1169.9795,0.118266,-395.938194,-395.930603,-395.929659,-395.971128,26.428,-1401.248304797,-1409.8156851741,-1418.113236681,-1300.9190283321 -gdb_20882,CCCn1cccn1,6.46988,1.10757,1.01978,2.2172,74.43,-0.2359,0.0264,0.2623,1191.503,0.155716,-344.013451,-344.005543,-344.004599,-344.046823,28.472,-1733.410153803,-1744.445527077,-1754.522066599,-1613.863414213 -gdb_20883,CCCn1ccnn1,6.69384,1.0989,1.02234,4.6062,70.26,-0.2544,0.0038,0.2582,1172.9855,0.143642,-360.050095,-360.04231,-360.041366,-360.083486,27.532,-1607.800422255,-1618.023798883,-1627.5073424,-1494.642979303 -gdb_20884,CCCn1cncn1,6.81815,1.10424,1.01811,3.3283,69.71,-0.2596,0.0115,0.2712,1170.793,0.144556,-360.07571,-360.068029,-360.067085,-360.108652,27.143,-1623.87406529,-1634.1627028541,-1643.646246371,-1510.434870797 -gdb_20885,CCCn1cnnc1,6.72016,1.07143,0.99942,6.2455,69.11,-0.2467,0.0197,0.2664,1188.5808,0.143787,-360.063199,-360.055369,-360.054425,-360.09656,27.56,-1616.023300191,-1626.218438914,-1635.701982431,-1502.847031969 -gdb_20886,CCCn1cnnn1,6.9096,1.09944,1.02438,5.964,65.91,-0.2796,-0.0123,0.2673,1152.3543,0.131746,-376.09151,-376.083867,-376.082923,-376.124685,26.534,-1485.1845361461,-1494.607838799,-1503.498386311,-1378.268925217 -gdb_20887,CCCn1nccn1,6.5716,1.1299,1.04821,0.7555,70.7,-0.2554,0.0013,0.2567,1155.6019,0.144267,-360.057558,-360.049812,-360.048868,-360.090968,27.229,-1612.483521922,-1622.731371401,-1632.214914918,-1499.338001641 -gdb_20888,CCCn1ncnn1,6.94959,1.12399,1.04144,3.1365,66.53,-0.2875,-0.0212,0.2663,1139.3144,0.132267,-376.097119,-376.089543,-376.088599,-376.130194,26.255,-1488.704234127,-1498.169579883,-1507.060127395,-1381.7258722981 -gdb_20889,CCCn1nnnn1,7.06718,1.12029,1.0492,5.1861,62.71,-0.3158,-0.0427,0.2731,1119.9331,0.119373,-392.118517,-392.110951,-392.110007,-392.151928,25.672,-1353.527500365,-1362.109940958,-1370.407492465,-1253.137355527 -gdb_20890,CCn1cc(cn1)C,5.50144,1.26041,1.12401,2.1632,75.49,-0.224,0.0293,0.2534,1120.9713,0.15482,-344.018126,-344.009763,-344.008819,-344.052007,29.629,-1736.343758378,-1747.0936150571,-1757.170154579,-1617.116420869 -gdb_20891,CCn1cc(nn1)C,5.48611,1.29151,1.14468,4.2928,71.37,-0.242,0.0074,0.2493,1089.7977,0.142596,-360.058023,-360.049739,-360.048795,-360.092186,28.778,-1612.775313607,-1622.685563244,-1632.169106761,-1500.102307603 -gdb_20892,CCn1cc(cn1)N,5.47514,1.28065,1.13841,2.4216,72.15,-0.19,0.0308,0.2208,1080.5778,0.143919,-360.060761,-360.052603,-360.051658,-360.093923,29.56,-1614.493433249,-1624.48274902,-1633.965665028,-1501.192290736 -gdb_20893,CCn1cc(nn1)N,5.59032,1.31015,1.15318,4.1532,68.15,-0.2068,0.0087,0.2155,1051.4418,0.132117,-376.104778,-376.096919,-376.095974,-376.13749,28.454,-1493.510325558,-1502.798086267,-1511.68800627,-1386.304177962 -gdb_20894,CCn1cc(cn1)O,5.52459,1.28368,1.14057,0.8421,67.72,-0.2063,0.0252,0.2315,1055.611,0.131423,-379.937846,-379.929962,-379.929017,-379.970663,28.528,-1549.634103009,-1558.906803502,-1567.796723505,-1442.854034024 -gdb_20895,CCn1cc(nn1)O,5.66167,1.31501,1.15716,3.1899,63.84,-0.2252,0.0013,0.2265,1026.1587,0.11985,-395.984468,-395.976971,-395.976027,-396.016903,27.144,-1430.285656263,-1438.912022486,-1447.209573993,-1329.643252807 -gdb_20896,CCn1ccc(n1)C,4.59035,1.39299,1.16112,1.8752,75.56,-0.2278,0.0311,0.2589,1084.7639,0.154703,-344.021287,-344.01299,-344.012046,-344.054842,29.718,-1738.327314327,-1749.1185866,-1759.195126122,-1618.895408884 -gdb_20897,CCn1ccc(n1)N,4.67195,1.41375,1.17147,1.6093,72.3,-0.1945,0.0359,0.2304,1047.3562,0.144165,-360.069523,-360.061576,-360.060632,-360.102195,29.408,-1619.991667107,-1630.113387277,-1639.596930794,-1506.383045184 -gdb_20898,CCn1ccc(n1)O,4.72913,1.41545,1.17407,2.3112,67.75,-0.2124,0.029,0.2413,1023.5059,0.131893,-379.949666,-379.942052,-379.941107,-379.982088,28.102,-1557.051259389,-1566.493387312,-1575.383307315,-1450.023324349 -gdb_20899,CCn1cnc(n1)C,4.89259,1.39476,1.17257,2.746,70.85,-0.2473,0.0175,0.2648,1059.7664,0.14347,-360.086016,-360.077937,-360.076993,-360.119173,28.437,-1630.341173044,-1640.380062026,-1649.863605543,-1517.036892986 -gdb_20900,CCn1cnc(n1)N,5.0345,1.41211,1.18494,2.2007,67.58,-0.2081,0.0226,0.2308,1021.9512,0.133028,-376.137201,-376.129502,-376.128558,-376.169538,28.102,-1513.856049865,-1523.244212014,-1532.134759526,-1406.414586394 -gdb_20901,CCn1cnc(n1)O,5.14241,1.41143,1.18819,3.0094,63.13,-0.231,0.0134,0.2444,999.4277,0.120759,-396.014922,-396.007548,-396.006604,-396.047042,26.691,-1449.395815349,-1458.099365179,-1466.396916686,-1348.555746558 -gdb_20902,CCn1cn[nH]c1=O,3.49134,1.91324,1.35975,2.7221,62,-0.2211,0.0175,0.2385,895.8448,0.120653,-396.02759,-396.020037,-396.019092,-396.060428,26.841,-1457.345099361,-1465.93632508,-1474.233249078,-1356.955582032 -gdb_20903,CCN1C=NOC1=N,3.5513,1.90366,1.35957,3.5604,63.56,-0.223,0.0025,0.2255,896.4762,0.119617,-395.976376,-395.96892,-395.967976,-396.008745,26.858,-1425.207853435,-1433.859947527,-1442.157499034,-1324.524034385 -gdb_20904,CCn1cnoc1=O,3.54134,1.90693,1.36439,5.3375,58.52,-0.2537,-0.0073,0.2464,882.169,0.107742,-415.882762,-415.875488,-415.874544,-415.915395,25.571,-1378.735164404,-1386.61291239,-1394.317467892,-1284.954571863 -gdb_20905,CCn1ncc(n1)C,5.0355,1.3662,1.18433,0.4441,71.59,-0.2436,0.0063,0.2499,1063.2434,0.143269,-360.065514,-360.057329,-360.056384,-360.099462,28.456,-1617.475983526,-1627.448356554,-1636.931272562,-1504.6680630871 -gdb_20906,CCn1ncc(n1)N,4.96798,1.40981,1.19659,1.1817,68.51,-0.2095,0.0105,0.22,1021.7823,0.132686,-376.112756,-376.104957,-376.104012,-376.14551,28.202,-1498.51659236,-1507.842003609,-1516.731923612,-1391.336800142 -gdb_20907,CCn1ncc(n1)O,5.02902,1.41137,1.19821,1.7061,64.08,-0.2288,0.0026,0.2314,998.4394,0.120338,-395.991231,-395.983758,-395.982814,-396.02375,26.917,-1434.52949963,-1443.1709260691,-1451.468477576,-1333.93980693 -gdb_20908,CCn1c(ccn1)C,3.04836,1.98096,1.32803,2.5768,74.44,-0.2271,0.0274,0.2545,964.9559,0.154982,-344.019775,-344.011585,-344.010641,-344.053018,29.533,-1737.378520719,-1748.236936455,-1758.313475977,-1617.750832468 -gdb_20909,CCn1c(ccn1)N,3.21126,1.99123,1.3621,3.2356,70.81,-0.2013,0.0423,0.2436,927.1451,0.144103,-360.065247,-360.057224,-360.05628,-360.098015,29.352,-1617.308438623,-1627.382468109,-1636.866011626,-1503.760057564 -gdb_20910,CCn1c(ccn1)O,3.22238,1.98703,1.3476,2.6705,66.89,-0.2138,0.0406,0.2544,918.052,0.13159,-379.944174,-379.936336,-379.935392,-379.977099,28.392,-1553.604979961,-1562.906545868,-1571.79709338,-1446.8926819481 -gdb_20911,CCn1c(ncn1)C,3.17726,1.96167,1.32963,3.3676,69.75,-0.2485,0.0142,0.2627,947.1078,0.143685,-360.085153,-360.077131,-360.076187,-360.118276,28.309,-1629.799632777,-1639.874289772,-1649.357833289,-1516.474017413 -gdb_20912,CCn1c(ncn1)N,3.31585,1.96118,1.34765,3.6554,66.2,-0.2228,0.027,0.2499,917.1566,0.133066,-376.135248,-376.127504,-376.126559,-376.167832,27.962,-1512.630524788,-1521.990449032,-1530.880369035,-1405.34405604 -gdb_20913,CCn1c(ncn1)O,3.3757,1.96584,1.35135,2.3155,62.26,-0.2373,0.0279,0.2652,899.4118,0.120823,-396.015805,-396.008369,-396.007424,-396.048213,26.686,-1449.949905796,-1458.614550068,-1466.911474066,-1349.290559597 -gdb_20914,CCn1c(=O)[nH]cn1,3.42065,1.9412,1.34245,2.4768,62.86,-0.2183,0.0159,0.2343,903.0095,0.12061,-396.02913,-396.021666,-396.020722,-396.061493,26.799,-1458.311463221,-1466.958537241,-1475.256088748,-1357.623879117 -gdb_20915,CCN1N=COC1=N,3.44239,1.94789,1.37051,1.4148,63.93,-0.2116,0.004,0.2156,895.4842,0.119613,-395.991823,-395.984273,-395.983329,-396.025028,26.879,-1434.900984958,-1443.494093204,-1451.791644711,-1334.741763432 -gdb_20916,CCn1c(=O)ocn1,3.52076,1.92941,1.35147,2.6834,58.97,-0.2425,-0.0037,0.2388,886.2378,0.108043,-415.900949,-415.893729,-415.892785,-415.933218,25.458,-1390.147670587,-1398.059304059,-1405.763859561,-1296.13866477 -gdb_20917,CCn1nc(nn1)C,5.17189,1.39558,1.19236,2.6842,67.36,-0.2734,-0.0151,0.2583,1036.8102,0.131115,-376.10792,-376.099821,-376.098877,-376.142111,27.557,-1495.481958836,-1504.619117385,-1513.509664897,-1389.203897051 -gdb_20918,CCn1nc(nn1)N,5.29754,1.41867,1.20553,2.5814,64.25,-0.2295,-0.0108,0.2188,997.9353,0.120775,-392.158144,-392.150561,-392.149617,-392.190501,27.234,-1378.393799508,-1386.965572448,-1395.263123955,-1277.342260184 -gdb_20919,CCn1nc(nn1)O,5.39954,1.41975,1.20848,1.7062,59.93,-0.2566,-0.0211,0.2355,975.378,0.108539,-412.034342,-412.027109,-412.026164,-412.066455,25.742,-1312.977868785,-1320.880717131,-1328.584645124,-1218.510781398 -gdb_20920,CCn1c(cnn1)C,3.1018,1.98022,1.33875,4.8987,70.21,-0.2439,0.0065,0.2504,943.8134,0.143019,-360.057154,-360.04912,-360.048176,-360.090019,28.576,-1612.230008286,-1622.297135173,-1631.78067869,-1498.7424956 -gdb_20921,CCn1c(cnn1)N,3.23737,1.97586,1.3471,5.3217,66.91,-0.2204,0.0148,0.2352,917.5841,0.132035,-376.102223,-376.094304,-376.09336,-376.134957,28.42,-1491.907040063,-1501.157150232,-1510.047697744,-1384.714697665 -gdb_20922,CCn1c(cnn1)O,3.34022,1.98428,1.3688,4.5833,62.93,-0.2321,0.0154,0.2475,891.8227,0.119514,-395.979275,-395.971585,-395.970641,-396.012103,27.407,-1427.027002026,-1435.532259012,-1443.829810519,-1326.631209607 -gdb_20923,CCN1N=NNC1=N,3.46829,1.96413,1.37758,1.1382,64.15,-0.2152,-0.0136,0.2016,888.1088,0.119777,-392.137309,-392.12955,-392.128606,-392.170155,27.553,-1365.319649493,-1373.780980849,-1382.078532356,-1264.57496207 -gdb_20924,CCn1c(=O)[nH]nn1,3.4446,1.95295,1.35845,0.6922,59.29,-0.2485,-0.0229,0.2255,882.4621,0.108269,-412.046902,-412.039517,-412.038572,-412.079497,25.921,-1320.859381825,-1328.666848803,-1336.370776796,-1226.694753776 -gdb_20925,CCN1N=NOC1=N,3.49151,1.95969,1.38247,2.2241,60.74,-0.2447,-0.0398,0.2049,874.8092,0.106936,-411.999964,-411.992509,-411.991565,-412.032836,26.251,-1291.405364383,-1299.168905731,-1306.873461233,-1197.414556327 -gdb_20926,CCn1c(=O)onn1,3.51752,1.94315,1.36403,3.7051,55.83,-0.2806,-0.0511,0.2296,868.1478,0.09514,-431.904856,-431.897659,-431.896714,-431.937347,24.917,-1243.995176906,-1251.032062832,-1258.14299482,-1156.502852054 -gdb_20927,CCN=c1[nH]cno1,5.86592,1.28267,1.1437,3.2776,65.81,-0.2192,0.001,0.2202,1043.5081,0.119125,-395.968129,-395.960386,-395.959442,-396.001563,27.302,-1420.032786712,-1428.5047857211,-1436.802337228,-1320.017264747 -gdb_20928,CCN=c1[nH]nn[nH]1,5.829,1.28533,1.14488,1.3408,65.28,-0.2141,-0.0179,0.1962,1034.1947,0.119284,-392.127201,-392.119197,-392.118252,-392.160435,27.871,-1358.976788521,-1367.284380172,-1375.58130417,-1258.47557459 -gdb_20929,CCN=c1ocno1,7.18128,1.17924,1.04632,1.2227,62.01,-0.2479,-0.0164,0.2315,1094.8948,0.106576,-415.838543,-415.831096,-415.830152,-415.871956,25.817,-1350.9873439331,-1358.756532862,-1366.461088364,-1257.696208412 -gdb_20930,CCN=c1onno1,6.92653,1.19914,1.08022,1.6473,58.82,-0.2737,-0.0683,0.2054,1057.6802,0.09368,-431.843371,-431.835982,-431.835038,-431.876416,25.326,-1205.412786041,-1212.329190239,-1219.440749736,-1118.268101175 -gdb_20931,CCNc1ccn[nH]1,7.29825,1.08978,0.96107,3.6891,71.49,-0.197,0.0413,0.2383,1200.1967,0.144335,-360.058646,-360.050699,-360.049755,-360.091409,28.924,-1613.166251714,-1623.2879718841,-1632.771515401,-1499.61473311 -gdb_20932,CCNc1ccno1,7.23739,1.13877,1.0011,4.0448,69.39,-0.2053,0.0183,0.2236,1153.9942,0.131205,-379.91693,-379.909146,-379.908202,-379.949779,27.947,-1536.509124765,-1545.8445761581,-1554.73512367,-1429.749136068 -gdb_20933,CCNc1cnn[nH]1,7.4995,1.09125,0.96564,5.829,67.87,-0.2132,0.0164,0.2296,1177.4428,0.132202,-376.094539,-376.08677,-376.085826,-376.127176,27.928,-1487.085260907,-1496.429497426,-1505.320044938,-1379.832050136 -gdb_20934,CCNc1cnno1,7.61783,1.11483,0.98989,5.4863,66.61,-0.2197,-0.0103,0.2094,1145.2703,0.11818,-395.960915,-395.95292,-395.951975,-395.993986,28.086,-1415.505936786,-1423.819803527,-1432.116727525,-1315.262629054 -gdb_20935,CCNc1c[nH]nc1,7.19843,1.07857,0.95216,2.5905,71.44,-0.187,0.0304,0.2174,1207.9672,0.144371,-360.053049,-360.045132,-360.044188,-360.085859,28.884,-1609.654083841,-1619.7946292811,-1629.278172798,-1496.1320581601 -gdb_20936,CCNc1c[nH]nn1,7.46798,1.09671,0.97249,4.1136,67.92,-0.2014,0.0077,0.2091,1174.7414,0.13236,-376.097103,-376.089399,-376.088455,-376.129691,27.802,-1488.694193983,-1498.079218587,-1506.969766099,-1381.410235271 -gdb_20937,CCNc1cnoc1,7.34144,1.07057,0.94714,4.2172,67.47,-0.2095,-0.0015,0.208,1196.7438,0.131324,-379.904864,-379.897211,-379.896266,-379.937382,27.682,-1528.937601171,-1538.3552562431,-1547.245176246,-1421.969906995 -gdb_20938,CCNc1conn1,7.50616,1.09331,0.96887,4.5497,64.28,-0.2192,-0.0303,0.1889,1162.166,0.118937,-395.951483,-395.943893,-395.942949,-395.984033,27.039,-1409.587271898,-1418.155279784,-1426.452831291,-1309.017031977 -gdb_20939,CCNc1[nH]ncn1,7.41463,1.1341,1.00022,4.3172,67.21,-0.2134,0.0374,0.2509,1150.4869,0.133114,-376.128247,-376.120492,-376.119548,-376.16092,27.649,-1508.237334279,-1517.590355924,-1526.480903436,-1401.006713832 -gdb_20940,CCNc1ncno1,7.4506,1.16163,1.02481,3.6071,64.46,-0.2318,0.0087,0.2404,1118.6325,0.120113,-395.988259,-395.98068,-395.979736,-396.020991,26.616,-1432.664542882,-1441.239453367,-1449.537004874,-1332.208509599 -gdb_20941,CCNc1cc[nH]n1,7.16636,1.09964,0.97256,1.4371,71.69,-0.1896,0.0351,0.2247,1194.0315,0.144361,-360.061672,-360.053733,-360.052789,-360.094667,28.892,-1615.065093948,-1625.19183419,-1634.675377707,-1501.659157432 -gdb_20942,CCNc1nc[nH]n1,7.41432,1.13897,1.00307,1.5029,67.43,-0.2024,0.0224,0.2248,1150.0641,0.133026,-376.129513,-376.121788,-376.120844,-376.162234,27.668,-1509.031760673,-1518.403607588,-1527.2941551,-1401.831260658 -gdb_20943,CCNc1cn[nH]n1,7.42691,1.10252,0.97684,1.6398,67.55,-0.2058,0.0076,0.2134,1170.5281,0.132997,-376.103179,-376.095449,-376.094505,-376.135925,27.609,-1492.506938667,-1501.875648037,-1510.766195549,-1385.322126377 -gdb_20944,CCNc1n[nH]nn1,7.62294,1.13973,1.00974,2.186,64.02,-0.222,-0.0158,0.2062,1127.8691,0.12096,-392.146983,-392.13943,-392.138486,-392.179618,26.595,-1371.390171559,-1379.980769769,-1388.278321276,-1270.513079737 -gdb_20945,CCNc1ccon1,7.30996,1.0923,0.96972,3.3489,67.88,-0.2178,0.0045,0.2223,1180.6608,0.131474,-379.913838,-379.906165,-379.905221,-379.946624,27.614,-1534.568866937,-1543.973971829,-1552.864519341,-1427.769345173 -gdb_20946,CCNc1ncon1,7.57383,1.13128,0.99933,1.8845,63.66,-0.2293,-0.0082,0.2211,1138.0301,0.120008,-395.984109,-395.976556,-395.975611,-396.016781,26.624,-1430.060380532,-1438.651606251,-1446.948530249,-1329.566696709 -gdb_20947,CCNc1cnon1,7.42839,1.09478,0.97197,4.8993,64.17,-0.2347,-0.0313,0.2034,1160.8,0.119346,-395.937485,-395.929905,-395.928961,-395.970331,26.749,-1400.803400916,-1409.377683892,-1417.675235399,-1300.418903659 -gdb_20948,CCNc1nnon1,7.76567,1.12309,0.99581,4.2144,60.62,-0.2478,-0.0559,0.1919,1124.8235,0.107005,-411.986367,-411.978842,-411.977898,-412.019038,26.196,-1282.87312451,-1290.592740228,-1298.29729573,-1188.756187145 -gdb_20949,CCOc1ccn[nH]1,7.28676,1.16316,1.0159,3.3964,67.6,-0.2106,0.0423,0.2529,1135.2702,0.131745,-379.932789,-379.925053,-379.924109,-379.965564,27.721,-1546.4607899961,-1555.826361821,-1564.716909333,-1439.654365633 -gdb_20950,CCOc1ccno1,7.40215,1.19367,1.04132,2.5817,64.75,-0.2272,0.0095,0.2367,1102.2705,0.11877,-399.792002,-399.784506,-399.783562,-399.824626,26.53,-1470.3866189081,-1479.014240149,-1487.311791656,-1370.2230048191 -gdb_20951,CCOc1cnno1,7.81782,1.16858,1.02975,4.2179,61.95,-0.2426,-0.0227,0.2199,1093.1478,0.105657,-415.833772,-415.826059,-415.825114,-415.866566,26.66,-1347.9934984941,-1355.595770029,-1363.299698022,-1254.313934902 -gdb_20952,CCOc1c[nH]nc1,7.35129,1.12603,0.98858,1.2881,67.39,-0.2075,0.025,0.2325,1157.2322,0.131937,-379.929972,-379.922335,-379.921391,-379.962502,27.598,-1544.6930971431,-1554.120792359,-1563.011339871,-1437.732933075 -gdb_20953,CCOc1c[nH]nn1,7.57764,1.16852,1.02536,2.7676,64.09,-0.2228,0.0002,0.223,1112.0023,0.119875,-395.973743,-395.966274,-395.96533,-396.006241,26.539,-1423.5556222381,-1432.199558713,-1440.49711022,-1322.952751849 -gdb_20954,CCOc1cnoc1,7.46422,1.11957,0.98561,3.9034,63.47,-0.2326,-0.0077,0.2249,1144.5238,0.118808,-399.780262,-399.772857,-399.771912,-399.812575,26.45,-1463.0196632481,-1471.704387808,-1480.001311806,-1362.66089386 -gdb_20955,CCOc1conn1,7.61238,1.16169,1.02076,3.0915,60.66,-0.241,-0.0393,0.2018,1100.478,0.106315,-415.826098,-415.818689,-415.817745,-415.85878,25.843,-1343.1779944281,-1350.9710286991,-1358.675584201,-1249.4281498281 -gdb_20956,CCOc1ncno1,7.66584,1.22276,1.06869,2.6404,59.89,-0.2619,-0.0044,0.2575,1065.0929,0.107579,-415.85876,-415.851502,-415.850558,-415.891113,25.181,-1363.6736933861,-1371.561481516,-1379.266037018,-1269.7173983251 -gdb_20957,CCOc1cc[nH]n1,7.30752,1.17037,1.02166,1.6119,67.5,-0.2139,0.0315,0.2454,1132.9023,0.131812,-379.940701,-379.933023,-379.932079,-379.973158,27.788,-1551.425641204,-1560.827608551,-1569.718156063,-1444.419668979 -gdb_20958,CCOc1nc[nH]n1,7.54982,1.20031,1.04923,2.8188,63.13,-0.2327,0.0143,0.2469,1094.3149,0.120644,-396.004563,-395.997173,-395.996228,-396.036803,26.257,-1442.895449618,-1451.588959304,-1459.885883302,-1342.130681907 -gdb_20959,CCOc1cn[nH]n1,7.66499,1.1636,1.02316,1.4479,63.41,-0.2312,0.0026,0.2338,1113.1949,0.120431,-395.980664,-395.973179,-395.972235,-396.013071,26.446,-1427.898612027,-1436.532508358,-1444.830059865,-1327.238638319 -gdb_20960,CCOc1n[nH]nn1,7.80965,1.19947,1.05347,0.5683,59.72,-0.2551,-0.0253,0.2299,1073.9789,0.108519,-412.021118,-412.013871,-412.012926,-412.053438,25.172,-1304.679689769,-1312.573752989,-1320.277680982,-1210.3424967451 -gdb_20961,CCOc1ccon1,7.43886,1.16616,1.02099,1.7452,63.79,-0.2492,0.0002,0.2494,1118.2572,0.118981,-399.791933,-399.78456,-399.783616,-399.824189,26.414,-1470.343320787,-1479.048125635,-1487.345677142,-1369.948783386 -gdb_20962,CCOc1ncon1,7.71034,1.19325,1.04687,0.5886,59.43,-0.2652,-0.0184,0.2468,1081.3626,0.107674,-415.857234,-415.850054,-415.84911,-415.889381,25.099,-1362.716114652,-1370.652848484,-1378.357403986,-1268.630552737 -gdb_20963,CCOc1cnon1,7.70138,1.15599,1.01793,3.6027,60.1,-0.2674,-0.037,0.2304,1103.7538,0.106832,-415.81435,-415.807084,-415.80614,-415.8466,25.526,-1335.806018696,-1343.688786754,-1351.393342256,-1241.785090208 -gdb_20964,CCOc1nnon1,7.86992,1.18383,1.04249,3.6544,56.5,-0.2853,-0.0666,0.2187,1069.2022,0.094548,-431.858137,-431.850973,-431.850029,-431.890334,24.749,-1214.678583935,-1221.7361776581,-1228.847737155,-1127.001771437 -gdb_20965,CN(C)c1ccn[nH]1,4.61394,1.61273,1.22196,3.7515,71.58,-0.1898,0.0445,0.2344,978.6189,0.143794,-360.049379,-360.041328,-360.040384,-360.08206,29.113,-1607.351125811,-1617.4075850451,-1626.891128562,-1493.748151469 -gdb_20966,CN(C)c1ccno1,4.67149,1.64209,1.23973,4.0003,69.23,-0.2023,0.0159,0.2182,956.7585,0.130731,-379.909227,-379.901318,-379.900374,-379.941773,28.041,-1531.675422938,-1540.9324357061,-1549.822983218,-1424.7252990141 -gdb_20967,CN(C)c1cnn[nH]1,4.71438,1.60883,1.22709,5.9136,67.9,-0.2059,0.0188,0.2247,958.9268,0.131681,-376.085535,-376.077654,-376.07671,-376.11811,28.092,-1481.435169871,-1490.709125382,-1499.599672894,-1374.143053542 -gdb_20968,CN(C)c1cnno1,4.77286,1.62386,1.23386,5.4138,66.33,-0.2172,-0.012,0.2052,942.4512,0.117832,-395.953047,-395.94496,-395.944016,-395.985752,28.041,-1410.568695974,-1418.824831887,-1427.122383394,-1310.095719948 -gdb_20969,CN(C)c1c[nH]nc1,4.63578,1.56566,1.20037,2.4908,71.2,-0.1839,0.0308,0.2147,991.0561,0.14389,-360.04504,-360.037111,-360.036167,-360.077624,28.972,-1604.62836426,-1614.761379592,-1624.244923109,-1490.964521545 -gdb_20970,CN(C)c1c[nH]nn1,4.71304,1.62527,1.23693,3.965,68.08,-0.1945,0.0068,0.2013,955.738,0.131723,-376.088443,-376.080629,-376.079685,-376.120788,28.035,-1483.259966043,-1492.575964657,-1501.466512169,-1375.823522644 -gdb_20971,CN(C)c1cnoc1,4.66699,1.55457,1.20142,4.0098,67.33,-0.2046,-0.0032,0.2015,977.9323,0.130843,-379.895588,-379.887898,-379.886954,-379.927964,27.762,-1523.116827687,-1532.511264926,-1541.401812438,-1416.060027233 -gdb_20972,CN(C)c1conn1,4.72123,1.61693,1.23647,4.2686,64.38,-0.2125,-0.0313,0.1813,943.0334,0.118383,-395.942722,-395.935057,-395.934113,-395.974971,27.208,-1404.089665549,-1412.61061026,-1420.908161767,-1303.330545419 -gdb_20973,CN(C)c1[nH]ncn1,4.70891,1.6678,1.25641,4.0191,67.33,-0.2068,0.0365,0.2434,944.4716,0.132476,-376.1202,-376.112264,-376.11132,-376.152664,27.918,-1503.187769356,-1512.427211872,-1521.317759384,-1395.825999528 -gdb_20974,CN(C)c1ncno1,4.77636,1.69096,1.27005,3.4634,64.74,-0.2242,0.0095,0.2337,925.4039,0.11949,-395.981323,-395.97345,-395.972505,-396.014182,26.823,-1428.312140458,-1436.702563297,-1444.999487295,-1327.935800818 -gdb_20975,CN(C)c1cc[nH]n1,4.60546,1.62781,1.22991,1.3883,71.68,-0.1834,0.0355,0.2189,975.9484,0.143754,-360.053276,-360.045254,-360.044309,-360.085775,29.174,-1609.796528384,-1619.871185379,-1629.354101387,-1496.079347404 -gdb_20976,CN(C)c1nc[nH]n1,4.69812,1.6831,1.26582,1.5492,67.71,-0.1939,0.0213,0.2152,941.2143,0.132438,-376.121175,-376.113298,-376.112354,-376.153567,27.863,-1503.799590631,-1513.076056178,-1521.96660369,-1396.392640155 -gdb_20977,CN(C)c1cn[nH]n1,4.71698,1.62829,1.23681,1.4022,67.52,-0.1988,0.0079,0.2067,954.819,0.132413,-376.094967,-376.087127,-376.086182,-376.12738,27.846,-1487.353834759,-1496.653518139,-1505.543438142,-1379.960061972 -gdb_20978,CN(C)c1n[nH]nn1,4.80081,1.68111,1.2701,2.1974,64.06,-0.2131,-0.0151,0.198,922.9143,0.120299,-392.139519,-392.131751,-392.130806,-392.171973,26.856,-1366.706444383,-1375.162128158,-1383.459052156,-1265.715773432 -gdb_20979,CN(C)c1ccon1,4.66086,1.61598,1.22724,3.1674,67.86,-0.2103,0.0059,0.2162,963.5201,0.130895,-379.905844,-379.898057,-379.897113,-379.938211,27.887,-1529.552559991,-1538.886128857,-1547.776676369,-1422.490111956 -gdb_20980,CN(C)c1ncon1,4.75371,1.66902,1.26057,1.787,63.93,-0.2192,-0.0092,0.21,929.918,0.119567,-395.975536,-395.967858,-395.966914,-396.007824,26.716,-1424.680745875,-1433.193532969,-1441.491084476,-1323.946098596 -gdb_20981,CN(C)c1cnon1,4.72715,1.61316,1.22935,4.6825,64.09,-0.2265,-0.0298,0.1967,946.4699,0.118823,-395.929793,-395.922104,-395.92116,-395.962168,26.974,-1395.976601688,-1404.482486183,-1412.78003769,-1295.296547692 -gdb_20982,CN(C)c1nnon1,4.79243,1.66889,1.26292,4.0017,60.8,-0.2371,-0.0563,0.1809,914.1446,0.106569,-411.977781,-411.97011,-411.969166,-412.010183,26.273,-1277.485332236,-1285.11333164,-1292.817887142,-1183.19959495 -gdb_20983,CN1C(=N)NN=C1O,3.45789,2.21942,1.36547,1.8445,60.44,-0.1929,0.0478,0.2407,843.6322,0.108578,-412.05358,-412.045889,-412.044945,-412.086065,27.65,-1325.049886927,-1332.665336151,-1340.369891653,-1230.816232888 -gdb_20984,CN1C(=N)ON=C1C,3.44412,2.15367,1.34755,3.9791,64.44,-0.2173,0.0106,0.2279,881.2511,0.11865,-395.986176,-395.978214,-395.977269,-396.018936,28.031,-1431.357441635,-1439.692016173,-1447.988940171,-1330.918978604 -gdb_20985,CN1C(=N)ON=C1N,3.47223,2.21438,1.36702,4.4641,60.97,-0.211,0.0308,0.2418,847.8501,0.108159,-412.03586,-412.028211,-412.027267,-412.067924,27.565,-1313.930427447,-1321.572232049,-1329.276787551,-1219.432592119 -gdb_20986,CN1C(=N)ON=C1O,3.48558,2.23861,1.37491,3.2592,57.05,-0.2197,0.0313,0.251,826.9604,0.095792,-431.914112,-431.906662,-431.905718,-431.946519,26.324,-1249.80340021,-1256.681526359,-1263.793085856,-1162.258364602 -gdb_20987,Cc1n[nH]c(=O)n1C,3.45269,2.13912,1.34309,3.2014,62.95,-0.2155,0.0239,0.2394,878.6745,0.119787,-396.036706,-396.028802,-396.027858,-396.068861,27.998,-1463.065471405,-1471.436441465,-1479.733992972,-1362.247365429 -gdb_20988,Cn1c(n[nH]c1=O)N,3.48322,2.19421,1.36119,3.8274,59.35,-0.2036,0.0433,0.2468,845.8876,0.109007,-412.085785,-412.078005,-412.077061,-412.117755,27.746,-1345.258814272,-1352.818415195,-1360.522970697,-1250.701993098 -gdb_20989,Cn1c(=O)[nH]nc1O,3.49844,2.21693,1.36875,2.9752,55.34,-0.213,0.0444,0.2574,824.9292,0.096555,-431.965155,-431.957552,-431.956608,-431.997223,26.611,-1281.833342097,-1288.615459369,-1295.727018866,-1194.075580938 -gdb_20990,Cc1noc(=O)n1C,3.46801,2.16202,1.35448,5.7322,59.21,-0.2478,0.0016,0.2494,861.802,0.10698,-415.893213,-415.885614,-415.88467,-415.9252,26.68,-1385.293260963,-1392.967068524,-1400.671624026,-1291.107297608 -gdb_20991,Cn1c(noc1=O)N,3.49594,2.22333,1.37401,6.224,55.78,-0.2356,0.0219,0.2576,828.4924,0.096372,-431.942991,-431.935641,-431.934697,-431.974593,26.273,-1267.925232621,-1274.86610967,-1281.977669167,-1179.875052268 -gdb_20992,Cc1nnc(n1C)C,3.45797,2.02828,1.30994,5.7921,70.68,-0.2353,0.0267,0.262,939.8263,0.142073,-360.080645,-360.072037,-360.071093,-360.115082,29.767,-1626.970822205,-1636.677758926,-1646.161302443,-1514.469753667 -gdb_20993,Cn1c(nnc1N)N,3.52507,2.11735,1.34412,5.1772,63.55,-0.2019,0.046,0.2479,874.8586,0.121142,-392.178125,-392.170211,-392.169267,-392.210016,28.777,-1390.932056837,-1399.296124298,-1407.593675805,-1289.588098319 -gdb_20994,Cn1c(nnc1O)O,3.55375,2.17164,1.35951,3.4588,55.05,-0.2159,0.0546,0.2706,830.6612,0.096215,-431.938783,-431.931235,-431.930291,-431.971179,26.69,-1265.284674749,-1272.101305016,-1279.212864513,-1177.732736542 -gdb_20995,Cc1cn(nc1C)C,3.55701,1.73481,1.19221,1.9389,76.23,-0.2185,0.0329,0.2513,1036.7162,0.153693,-344.023101,-344.014236,-344.013292,-344.056965,30.907,-1739.465615653,-1749.900462814,-1759.977002336,-1620.227610491 -gdb_20996,Cc1cn(nc1N)C,3.66324,1.75107,1.20469,1.745,73.1,-0.1913,0.0386,0.2299,1004.6071,0.143092,-360.071531,-360.062899,-360.061955,-360.105233,30.553,-1621.251705179,-1630.9435816841,-1640.427125201,-1508.289417526 -gdb_20997,Cc1cn(nc1O)C,3.69256,1.76113,1.21042,2.0801,68.82,-0.2059,0.0326,0.2385,983.3664,0.130817,-379.951885,-379.943539,-379.942595,-379.985428,29.312,-1558.44370186,-1567.426493195,-1576.317040707,-1452.119204409 -gdb_20998,Cn1cc(cn1)C#C,7.07747,1.2925,1.10053,2.5087,74.63,-0.2218,0.0033,0.225,1030.9836,0.107672,-341.577282,-341.569734,-341.56879,-341.609956,26.996,-1460.39542061,-1468.102486148,-1475.80704165,-1367.152603282 -gdb_20999,Cn1cc(cn1)C#N,7.04793,1.30121,1.10608,5.3067,68.17,-0.259,-0.019,0.24,1001.9556,0.097678,-357.683842,-357.676739,-357.675795,-357.716136,24.646,-1378.6586083061,-1385.755735096,-1392.867294593,-1291.554711525 -gdb_21000,Cn1cc(cn1)C=O,7.22081,1.26352,1.08269,5.129,68.21,-0.2462,-0.0379,0.2084,1033.7665,0.108261,-378.7567,-378.749344,-378.7484,-378.78914,25.399,-1436.3059776091,-1444.132897366,-1451.837452868,-1342.660299503 -gdb_21001,Cn1cc(nn1)C=O,7.6186,1.28072,1.1041,7.0602,64.26,-0.2545,-0.0515,0.203,1007.0019,0.095805,-394.787466,-394.780251,-394.779306,-394.819572,24.639,-1307.007748159,-1314.0339664321,-1321.14489842,-1219.529856014 -gdb_21002,Cn1cc(cn1)CO,5.06412,1.30217,1.08056,1.7893,68.05,-0.233,0.0174,0.2505,1078.4938,0.131728,-379.934975,-379.926883,-379.925938,-379.968824,28.092,-1547.83252467,-1556.974703291,-1565.864623294,-1441.700044973 -gdb_21003,Cn1cc(nn1)CO,5.259,1.36297,1.09738,3.3277,64.13,-0.2421,0.007,0.2491,1043.021,0.119256,-395.973293,-395.96524,-395.964295,-396.007053,27.439,-1423.273243188,-1431.550714407,-1439.847638405,-1323.462289157 -gdb_21004,Cc1c(cn(n1)C)N,3.65214,1.75069,1.20355,2.3548,73.26,-0.1871,0.0346,0.2218,1004.295,0.142765,-360.06595,-360.057247,-360.056302,-360.099296,30.8,-1617.74957745,-1627.396900816,-1636.879816824,-1504.563896593 -gdb_21005,Cn1cc(c(n1)N)N,3.79687,1.75932,1.21754,1.8522,69.84,-0.1776,0.0398,0.2174,971.8545,0.132363,-376.11412,-376.105703,-376.104759,-376.147079,30.193,-1499.372514636,-1508.310125323,-1517.200672835,-1392.321361763 -gdb_21006,Cn1cc(c(n1)O)N,3.8058,1.77317,1.22213,1.8269,65.52,-0.1839,0.0323,0.2161,951.083,0.119805,-395.993313,-395.985072,-395.984128,-396.026112,29.31,-1435.835973368,-1443.995472895,-1452.293024402,-1335.421983188 -gdb_21007,Cn1cc(nn1)C#C,7.54065,1.31096,1.12478,4.6166,70.74,-0.2382,-0.0122,0.226,1001.6044,0.095603,-357.611831,-357.604548,-357.603604,-357.643666,25.952,-1333.471057707,-1340.455232877,-1347.566792374,-1246.079134295 -gdb_21008,Cn1cc(nn1)C#N,7.49932,1.31924,1.12995,6.9384,64.34,-0.2779,-0.0359,0.242,973.7785,0.085311,-373.715586,-373.708666,-373.707722,-373.74731,23.817,-1249.974082658,-1256.296863342,-1262.815426834,-1168.889879714 -gdb_21009,Cc1c(cn(n1)C)O,3.66254,1.76118,1.20759,0.4839,68.93,-0.2024,0.0289,0.2312,983.0556,0.130173,-379.943101,-379.934561,-379.933617,-379.97645,29.83,-1552.931662804,-1561.792717393,-1570.683264905,-1446.485428607 -gdb_21010,CN1C=CC(=N)N=N1,5.63867,1.65115,1.2876,5.4332,72.05,-0.2191,-0.0531,0.166,903.0969,0.108371,-374.874846,-374.867753,-374.866809,-374.906598,25.605,-1349.568546084,-1357.559873199,-1365.264428701,-1255.13095162 -gdb_21011,Cn1ccc(n1)C#C,6.35448,1.36996,1.1351,2.9346,74.71,-0.226,-0.0039,0.2221,1006.8475,0.107555,-341.57542,-341.567912,-341.566967,-341.60798,26.977,-1459.226998852,-1466.95916475,-1474.663092743,-1365.912645498 -gdb_21012,Cn1ccc(n1)C#N,6.34716,1.37879,1.14095,6.7239,68.17,-0.2634,-0.0274,0.236,978.8028,0.097455,-357.681,-357.673914,-357.67297,-357.713182,24.731,-1376.875227728,-1383.9830221711,-1391.094581668,-1289.701049939 -gdb_21013,Cn1ccc(=O)cn1,5.68056,1.58971,1.25213,5.7605,69.31,-0.2233,-0.0383,0.185,916.5183,0.108806,-378.746833,-378.739833,-378.738889,-378.778792,25.185,-1430.114346306,-1438.164659267,-1445.869214769,-1336.166836371 -gdb_21014,Cn1ccc(=O)nn1,5.71281,1.64496,1.28764,7.214,65.36,-0.2308,-0.0606,0.1702,884.5875,0.095927,-394.770412,-394.763469,-394.762525,-394.802076,24.756,-1296.3062096731,-1303.503110394,-1310.614669891,-1208.55095855 -gdb_21015,Cn1ccc(n1)C=O,5.11673,1.45851,1.14327,5.5106,68.09,-0.2445,-0.0443,0.2001,989.7454,0.107951,-378.752279,-378.744929,-378.743984,-378.784751,25.517,-1433.53176032,-1441.3624451311,-1449.066373124,-1339.9061625021 -gdb_21016,Cn1ccc(n1)CO,6.08006,1.26244,1.08454,1.3965,68.51,-0.2303,0.0253,0.2556,1078.7881,0.131266,-379.935272,-379.927087,-379.926142,-379.969173,28.365,-1548.018894843,-1557.102715127,-1565.99263513,-1441.919045614 -gdb_21017,CN1C=NC(=N)C=N1,5.73351,1.65052,1.29203,4.7907,70.83,-0.2239,-0.0447,0.1791,899.9101,0.109531,-374.907634,-374.900655,-374.899711,-374.939278,25.036,-1370.143311176,-1378.206174317,-1385.910729819,-1275.63794574 -gdb_21018,CN1C=NC(=N)N=N1,5.57868,1.72437,1.35988,5.5643,66.5,-0.2469,-0.0702,0.1766,859.0839,0.096409,-390.927246,-390.920226,-390.919282,-390.959358,24.623,-1233.84584634,-1240.993801359,-1248.105360856,-1146.011529083 -gdb_21019,Cn1cnc(n1)C#C,6.78549,1.38614,1.15944,3.4406,69.86,-0.2417,-0.0163,0.2254,977.5849,0.096283,-357.63508,-357.627876,-357.626931,-357.66673,25.658,-1348.060014448,-1355.093762829,-1362.204694817,-1260.552001871 -gdb_21020,Cn1cnc(n1)C#N,6.77366,1.3948,1.16515,7.2668,63.49,-0.2813,-0.0417,0.2396,950.4502,0.086018,-373.738124,-373.731296,-373.730352,-373.769613,23.522,-1264.1168805,-1270.497392012,-1277.015955504,-1182.885212941 -gdb_21021,Cn1cnc(=O)cn1,5.81535,1.64502,1.29275,6.1985,64.29,-0.2391,-0.0572,0.1819,880.8038,0.097149,-394.802875,-394.796056,-394.795112,-394.834434,24.128,-1316.67703434,-1323.951746177,-1331.063305674,-1228.855894772 -gdb_21022,Cn1cnc(=O)nn1,5.61804,1.72389,1.36562,7.076,60.16,-0.2469,-0.0792,0.1677,839.7479,0.084041,-410.82435,-410.817494,-410.81655,-410.856159,23.78,-1181.548618771,-1187.910932522,-1194.429496014,-1100.26173042 -gdb_21023,Cn1cnc(n1)C=O,7.0763,1.33847,1.13364,6.2485,63.34,-0.2541,-0.0543,0.1998,985.2026,0.096669,-394.813255,-394.806138,-394.805194,-394.845186,24.289,-1323.19057776,-1330.278291915,-1337.389851412,-1235.60287154 -gdb_21024,Cn1cnc(n1)CO,6.57941,1.29113,1.11391,4.6057,63.38,-0.2536,0.003,0.2566,1038.9481,0.120426,-396.002115,-395.994361,-395.993417,-396.035032,26.837,-1441.359307586,-1449.8244039961,-1458.121955503,-1341.019363468 -gdb_21025,Cn1cnn(c1=O)C,3.72369,2.08339,1.35894,2.4152,63.82,-0.2152,0.0143,0.2295,879.7867,0.120015,-396.026159,-396.018278,-396.017334,-396.058669,27.193,-1456.447133982,-1464.832536749,-1473.130088256,-1355.851793701 -gdb_21026,Cc1c(nn(n1)C)C,3.5188,1.82011,1.22737,0.1515,72.28,-0.234,0.0099,0.244,1000.89,0.14205,-360.070575,-360.061801,-360.060857,-360.104801,29.768,-1620.651806575,-1630.254576802,-1639.738120319,-1508.018333638 -gdb_21027,Cc1c(nn(n1)C)N,3.61193,1.84092,1.24062,1.212,69.4,-0.2043,0.0145,0.2188,968.5434,0.131439,-376.117896,-376.109409,-376.108465,-376.151773,29.457,-1501.74198862,-1510.635673677,-1519.526221189,-1395.266889009 -gdb_21028,Cc1c(nn(n1)C)O,3.63624,1.85186,1.24611,1.1053,65.21,-0.2201,0.0077,0.2278,947.5814,0.119087,-395.99666,-395.988429,-395.987485,-396.031189,28.217,-1437.936245991,-1446.102020608,-1454.399572115,-1338.607846381 -gdb_21029,Cc1cc(n(n1)C)C,3.8167,1.6963,1.20077,2.3028,76.12,-0.2232,0.0341,0.2572,1031.0906,0.153675,-344.025219,-344.016394,-344.015449,-344.058995,30.869,-1740.794679715,-1751.254627236,-1761.330539249,-1621.501453761 -gdb_21030,Cc1cc(n(n1)C)N,3.90305,1.71695,1.21358,3.0211,72.62,-0.2013,0.0439,0.2452,998.6029,0.142988,-360.071111,-360.062541,-360.061596,-360.10413,30.62,-1620.988151399,-1630.718933462,-1640.20184947,-1507.597275099 -gdb_21031,Cc1cc(n(n1)C)O,3.9427,1.7272,1.21945,2.5192,68.36,-0.2109,0.0449,0.2557,976.4975,0.130358,-379.949604,-379.941133,-379.940189,-379.983044,29.724,-1557.012353831,-1565.916706541,-1574.807254053,-1450.623222953 -gdb_21032,Cc1nc(n(n1)C)C,3.74914,1.78686,1.23817,2.8923,71.47,-0.2385,0.0187,0.2572,993.7005,0.14234,-360.092552,-360.083851,-360.082907,-360.126775,29.694,-1634.442571868,-1644.091150252,-1653.574693769,-1521.807216404 -gdb_21033,Cc1nc(n(n1)C)N,3.86939,1.80753,1.25387,3.2202,67.87,-0.2168,0.0347,0.2515,960.3693,0.131901,-376.142836,-376.134573,-376.133629,-376.175487,29.304,-1517.39206308,-1526.426310153,-1535.316857665,-1410.147637435 -gdb_21034,Cc1nc(n(n1)C)O,3.91161,1.81928,1.26134,1.8818,63.71,-0.23,0.0336,0.2636,938.5634,0.119609,-396.023521,-396.015516,-396.014571,-396.056208,28.052,-1454.79176524,-1463.099356891,-1471.396280889,-1354.307494052 -gdb_21035,Cc1[nH]c(=O)n(n1)C,3.94623,1.80384,1.25752,3.066,64.55,-0.2123,0.0221,0.2345,939.5422,0.119694,-396.038338,-396.030432,-396.029488,-396.070629,27.979,-1464.089566093,-1472.459281135,-1480.756832642,-1363.356801341 -gdb_21036,CN1N=C(C)OC1=N,3.92391,1.84723,1.27609,2.1484,66.2,-0.2046,0.0119,0.2165,933.8293,0.11863,-396.003053,-395.994976,-395.994032,-396.036209,28.073,-1441.947911028,-1450.210322031,-1458.507873538,-1341.757941561 -gdb_21037,Cc1nn(c(=O)o1)C,3.97687,1.85299,1.28441,2.9418,60.8,-0.2342,0.0052,0.2394,913.4931,0.107143,-415.91253,-415.904876,-415.903932,-415.944688,26.637,-1397.414852316,-1405.054146882,-1412.758702384,-1303.336193 -gdb_21038,Cn1nc(c(n1)N)N,3.73046,1.85554,1.25554,0.5994,66.25,-0.1901,0.0173,0.2075,935.8559,0.120995,-392.164549,-392.156433,-392.155489,-392.197061,28.943,-1382.412994653,-1390.650305296,-1398.947856803,-1281.458719224 -gdb_21039,Cn1nc(c(n1)O)N,3.73734,1.87333,1.26102,1.1035,62.18,-0.1953,0.0118,0.2072,914.5018,0.108357,-412.042003,-412.034119,-412.033175,-412.074171,28.153,-1317.785215234,-1325.279555221,-1332.984110723,-1223.352640842 -gdb_21040,Cc1cc(nn1C)N,3.8207,1.7334,1.21286,2.0751,72.78,-0.1909,0.0362,0.2271,993.9488,0.143166,-360.073135,-360.064632,-360.063688,-360.106147,30.555,-1622.258229615,-1632.031054781,-1641.514598298,-1508.862960752 -gdb_21041,Cn1c(cc(n1)N)N,3.9273,1.75093,1.22569,2.3841,69.11,-0.1852,0.049,0.2342,961.7164,0.132479,-376.1194,-376.111158,-376.110214,-376.151701,30.279,-1502.685762156,-1511.733186918,-1520.62373443,-1395.221708361 -gdb_21042,Cn1c(cc(n1)N)O,3.96724,1.76223,1.23184,2.3926,64.91,-0.1908,0.0533,0.2441,939.6351,0.11979,-395.998216,-395.990033,-395.989089,-396.031067,29.419,-1438.912649995,-1447.108545044,-1455.406096551,-1338.531290283 -gdb_21043,Cc1nc(nn1C)N,3.78522,1.82777,1.2535,2.4033,68.1,-0.2025,0.0239,0.2265,955.4207,0.13199,-376.143548,-376.135287,-376.134343,-376.17638,29.332,-1517.838849488,-1526.874351579,-1535.764899091,-1410.708002972 -gdb_21044,Cn1c(nc(n1)N)N,3.89545,1.8509,1.26916,3.0786,64.39,-0.193,0.0408,0.2337,922.6811,0.12146,-392.193782,-392.185863,-392.184919,-392.225764,28.95,-1400.75696525,-1409.117895166,-1417.415446673,-1299.470110051 -gdb_21045,Cn1c(nc(n1)N)O,3.94711,1.86194,1.27696,1.585,60.25,-0.2011,0.0447,0.2458,900.8664,0.109142,-412.074637,-412.066984,-412.066039,-412.106534,27.733,-1338.26334394,-1345.902638506,-1353.606566499,-1243.660714609 -gdb_21046,Cn1c(=O)[nH]c(n1)N,3.97938,1.8409,1.27184,3.7177,60.8,-0.2006,0.0402,0.2408,903.3857,0.109025,-412.086545,-412.078888,-412.077944,-412.118412,27.638,-1345.735721112,-1353.372505642,-1361.077061144,-1251.114266511 -gdb_21047,CN1N=C(N)OC1=N,3.955,1.89279,1.29292,3.1346,62.22,-0.1917,0.0375,0.2292,896.4376,0.107964,-412.052187,-412.044376,-412.043432,-412.084738,27.832,-1324.17576689,-1331.715915034,-1339.420470536,-1229.983528445 -gdb_21048,Cn1c(=O)oc(n1)N,4.00822,1.89863,1.30055,3.5893,57.02,-0.2145,0.0328,0.2473,876.4981,0.096466,-431.962793,-431.955386,-431.954442,-431.994507,26.433,-1280.351165839,-1287.256274875,-1294.367834372,-1192.371266494 -gdb_21049,Cn1nc(c(n1)O)O,3.70845,1.89548,1.26552,1.8303,57.9,-0.2098,0.0044,0.2142,894.3614,0.095968,-431.91801,-431.910449,-431.909505,-431.949929,26.919,-1252.249430292,-1259.057902942,-1266.169462439,-1164.398170292 -gdb_21050,Cc1cc(nn1C)O,3.83874,1.74421,1.21787,2.5897,68.23,-0.2081,0.0295,0.2376,969.1429,0.13089,-379.953492,-379.945313,-379.944369,-379.98634,29.264,-1559.452108823,-1568.539694161,-1577.430241673,-1452.691492617 -gdb_21051,Cn1c(cc(n1)O)N,3.95041,1.76166,1.23112,2.9791,64.6,-0.1994,0.0426,0.242,936.8626,0.12022,-396.000048,-395.992147,-395.991203,-396.032083,28.988,-1440.062246483,-1448.43509907,-1456.732650577,-1339.168839427 -gdb_21052,Cn1c(cc(n1)O)O,3.99142,1.77312,1.23731,2.1136,60.45,-0.2063,0.0472,0.2535,914.8855,0.107563,-415.878834,-415.871012,-415.870068,-415.911347,28.083,-1376.270309052,-1383.804182106,-1391.508737608,-1282.414415431 -gdb_21053,Cc1nc(nn1C)O,3.80689,1.83705,1.25867,3.5389,63.55,-0.2237,0.0153,0.239,932.0794,0.119746,-396.021362,-396.01343,-396.012486,-396.053951,27.934,-1453.436973309,-1461.790373117,-1470.087924624,-1352.891206239 -gdb_21054,Cn1c(nc(n1)O)N,3.92024,1.86028,1.27432,4.1262,59.85,-0.209,0.0335,0.2425,899.454,0.109119,-412.071645,-412.064014,-412.06307,-412.103444,27.647,-1336.385837012,-1344.038936776,-1351.743492278,-1241.721711799 -gdb_21055,Cn1c(nc(n1)O)O,3.9739,1.87059,1.28218,3.0737,55.79,-0.2195,0.0367,0.2562,877.8936,0.096799,-431.951867,-431.944498,-431.943554,-431.983605,26.411,-1273.495002505,-1280.423956883,-1287.53551638,-1185.530163376 -gdb_21056,CN1N=C(O)NC1=N,3.9768,1.84273,1.26935,2.8419,61.36,-0.1833,0.0498,0.2331,900.294,0.107871,-412.052776,-412.044836,-412.043892,-412.085696,28.174,-1324.545369691,-1332.004569174,-1339.709124676,-1230.584682067 -gdb_21057,Cn1c(=O)[nH]c(n1)O,4.00322,1.8541,1.27744,2.9399,56.25,-0.2097,0.0433,0.2529,879.4945,0.09665,-431.965751,-431.958389,-431.957445,-431.997425,26.425,-1282.207337461,-1289.140684402,-1296.252243899,-1194.202337756 -gdb_21058,CN1N=C(O)OC1=N,3.97008,1.9001,1.29561,1.9071,57.61,-0.203,0.0348,0.2378,875.2991,0.09516,-431.925708,-431.917964,-431.917019,-431.958707,26.856,-1257.079994574,-1263.773633077,-1270.884565065,-1169.906444294 -gdb_21059,Cn1c(=O)oc(n1)O,4.02515,1.90574,1.30406,1.4168,52.55,-0.23,0.0281,0.2581,855.2441,0.083887,-451.836251,-451.829047,-451.828103,-451.867863,25.269,-1213.215860456,-1219.359801075,-1225.878364567,-1131.909519326 -gdb_21060,CN1N=CC(=N)C=N1,5.74839,1.63941,1.28639,2.8809,73.01,-0.218,-0.0428,0.1753,903.8029,0.108867,-374.879249,-374.872196,-374.871252,-374.911054,25.304,-1352.331468211,-1360.347895686,-1368.052451188,-1257.927131724 -gdb_21061,CN1N=CC(=N)N=N1,5.766,1.70128,1.32467,3.4473,68.46,-0.2394,-0.0699,0.1695,870.11,0.096296,-390.905004,-390.89798,-390.897036,-390.937067,24.686,-1219.888791162,-1227.034236145,-1234.145795642,-1132.023725964 -gdb_21062,Cn1ncc(n1)C#C,6.87272,1.3668,1.14846,0.8899,70.72,-0.2411,-0.0213,0.2197,983.6159,0.096127,-357.618643,-357.611336,-357.610392,-357.651034,25.686,-1337.745649015,-1344.714763969,-1351.826323466,-1250.702620607 -gdb_21063,Cn1ncc(n1)C#N,6.86383,1.37477,1.15377,4.7328,64.38,-0.2799,-0.045,0.2349,956.2069,0.085874,-373.722055,-373.715124,-373.71418,-373.75444,23.524,-1254.033438379,-1260.349316464,-1266.867879956,-1173.364018884 -gdb_21064,Cn1ncc(=O)cn1,5.81337,1.63751,1.28831,4.1472,66.23,-0.2333,-0.0549,0.1784,883.3039,0.096606,-394.775415,-394.768511,-394.767567,-394.807406,24.361,-1299.4456372,-1306.667010772,-1313.778570269,-1211.89558152 -gdb_21065,Cn1ncc(=O)nn1,5.85347,1.6947,1.32523,5.3236,61.89,-0.2392,-0.0802,0.159,851.6899,0.083936,-410.797815,-410.790998,-410.790053,-410.829531,23.8,-1164.897667456,-1171.284454058,-1177.802390041,-1083.552420768 -gdb_21066,Cc1cnn(c1C)C,3.31659,1.98462,1.2712,2.5691,75.41,-0.2177,0.0295,0.2472,976.4578,0.15374,-344.021749,-344.012816,-344.011872,-344.056142,30.746,-1738.617223485,-1749.009400034,-1759.085939556,-1619.7111705841 -gdb_21067,Cc1cnn(c1N)C,3.4253,1.99916,1.28665,3.174,72.1,-0.1997,0.0395,0.2392,948.0914,0.143204,-360.06761,-360.059041,-360.058097,-360.10065,30.4,-1618.79124239,-1628.522651962,-1638.006195479,-1505.413543779 -gdb_21068,Cc1cnn(c1O)C,3.49515,2.00252,1.2939,2.7101,67.98,-0.207,0.0414,0.2485,929.1211,0.130397,-379.945764,-379.937171,-379.936226,-379.979517,29.593,-1554.602719271,-1563.430515883,-1572.320435886,-1448.40999871 -gdb_21069,Cn1ncc(n1)C=O,5.49261,1.44737,1.15388,3.321,64,-0.2572,-0.0584,0.1988,968.2159,0.096435,-394.794413,-394.787183,-394.786239,-394.82753,24.288,-1311.367053182,-1318.3838588201,-1325.495418317,-1224.523572636 -gdb_21070,Cn1ncc(n1)CO,6.59021,1.27121,1.09256,1.5331,64.42,-0.245,0.0018,0.2468,1053.5855,0.119792,-395.979081,-395.971032,-395.970088,-396.013127,27.14,-1426.90526528,-1435.185246535,-1443.482798042,-1327.273778823 -gdb_21071,Cc1c(cnn1C)N,3.34162,2.01772,1.28322,2.0682,72.02,-0.1955,0.032,0.2274,945.0853,0.143088,-360.064595,-360.055961,-360.055016,-360.097834,30.426,-1616.899302755,-1626.589924242,-1636.07284025,-1503.646478435 -gdb_21072,Cn1c(c(cn1)N)N,3.45952,2.0283,1.30126,2.178,68.14,-0.1966,0.0417,0.2382,916.5246,0.132743,-376.111632,-376.103418,-376.102474,-376.143998,29.775,-1497.811272244,-1506.876267258,-1515.76681477,-1390.388006534 -gdb_21073,Cn1c(c(cn1)N)O,3.53071,2.03969,1.31262,1.9678,64.03,-0.2063,0.0406,0.247,895.492,0.120456,-395.991314,-395.983351,-395.982407,-396.024078,28.483,-1434.581582877,-1442.915529906,-1451.213081413,-1334.145629882 -gdb_21074,Cc1c(cnn1C)O,3.35379,2.03872,1.28845,1.1842,68.13,-0.2006,0.0291,0.2297,922.2693,0.130406,-379.942671,-379.934189,-379.933244,-379.975805,29.641,-1552.661833934,-1561.559284045,-1570.449204048,-1446.080685302 -gdb_21075,Cn1c(c(cn1)O)N,3.45609,2.05021,1.30383,1.7996,64.51,-0.1942,0.0339,0.2281,894.7797,0.119687,-395.987428,-395.979111,-395.978167,-396.02014,29.304,-1432.143082903,-1440.254891746,-1448.552443253,-1331.67449944 -gdb_21076,Cn1c(c(cn1)O)O,3.53499,2.0517,1.31248,2.1221,60.32,-0.2029,0.0367,0.2396,875.3,0.107121,-415.864761,-415.856681,-415.855737,-415.897891,28.273,-1367.439374895,-1374.811350627,-1382.515906129,-1273.970654327 -gdb_21077,Cn1c(ccn1)C#C,3.8273,1.95502,1.30477,1.7857,74.06,-0.2303,-0.0187,0.2116,886.0384,0.107775,-341.577478,-341.570001,-341.569057,-341.609949,26.826,-1460.518412374,-1468.270031051,-1475.974586553,-1367.148210719 -gdb_21078,Cn1c(ccn1)C#N,3.813,1.9824,1.31524,2.1342,67.85,-0.265,-0.0428,0.2222,860.3195,0.097594,-357.680866,-357.673781,-357.672837,-357.713091,24.619,-1376.791141522,-1383.899563474,-1391.011122971,-1289.64394662 -gdb_21079,Cn1c(ccn1)C=O,3.56894,1.92506,1.26052,2.3864,67.89,-0.2602,-0.0627,0.1975,901.5287,0.108228,-378.753065,-378.745805,-378.744861,-378.785072,25.379,-1434.024982394,-1441.912143015,-1449.616698517,-1340.107592891 -gdb_21080,Cn1c(ccn1)CO,3.47102,1.81584,1.21029,3.6966,67.37,-0.2274,0.029,0.2564,961.4718,0.131189,-379.932574,-379.92437,-379.923426,-379.966307,28.314,-1546.325875561,-1555.397773174,-1564.288320686,-1440.12060482 -gdb_21081,CN1N=CC=CC1=N,3.43983,2.39486,1.42433,2.2692,73.22,-0.2053,-0.0518,0.1535,837.8621,0.12134,-358.857189,-358.850369,-358.849425,-358.888075,25.91,-1487.092791015,-1496.14460834,-1504.442159847,-1385.73439979 -gdb_21082,Cn1c(=O)cccn1,3.47328,2.40624,1.43413,2.6668,67.54,-0.2334,-0.0598,0.1736,818.2538,0.109103,-378.76287,-378.756135,-378.755191,-378.793846,24.907,-1440.177708139,-1448.394310985,-1456.098866487,-1345.613356857 -gdb_21083,CN1N=CC=NC1=N,3.46288,2.49998,1.46502,2.3603,69.35,-0.2218,-0.0742,0.1476,806.339,0.109519,-374.907536,-374.900821,-374.899877,-374.938532,24.889,-1370.081815294,-1378.310340811,-1386.014896313,-1275.169824026 -gdb_21084,Cn1c(=O)nccn1,3.51631,2.50597,1.47663,3.828,63.68,-0.2535,-0.0835,0.17,786.906,0.097162,-394.80978,-394.803167,-394.802223,-394.840775,23.937,-1321.009983985,-1328.413962676,-1335.525522173,-1232.834929341 -gdb_21085,Cn1c(ncn1)C#C,3.83693,2.01799,1.3336,3.1613,69.09,-0.2495,-0.0338,0.2157,857.9861,0.096499,-357.636972,-357.629788,-357.628843,-357.668699,25.498,-1349.247261476,-1356.293560037,-1363.404492025,-1261.787567092 -gdb_21086,Cn1c(ncn1)C#N,3.82751,2.04651,1.34486,3.4023,63.09,-0.284,-0.0597,0.2243,832.6318,0.086123,-373.737491,-373.730662,-373.729718,-373.769051,23.442,-1263.719667303,-1270.099551306,-1276.618114798,-1182.532552883 -gdb_21087,Cn1c(ncn1)C=O,3.62985,1.96695,1.2861,4.403,63.1,-0.2712,-0.0774,0.1938,875.2813,0.096481,-394.80815,-394.800923,-394.799979,-394.840894,24.298,-1319.987144315,-1327.00583248,-1334.117391977,-1232.909602912 -gdb_21088,Cn1c(ncn1)CO,3.5166,1.93456,1.34174,1.8622,62.69,-0.2562,-0.0019,0.2543,889.204,0.120898,-396.00156,-395.993984,-395.99304,-396.033774,26.699,-1441.011040091,-1449.587833103,-1457.88538461,-1340.229957146 -gdb_21089,CN1N=CN=CC1=N,3.51568,2.41764,1.44537,0.1078,68.98,-0.2214,-0.0722,0.1492,813.0902,0.109425,-374.904515,-374.897752,-374.896807,-374.935502,24.988,-1368.186110605,-1376.38451569,-1384.088443683,-1273.268471756 -gdb_21090,Cn1c(=O)cncn1,3.5516,2.42679,1.45475,1.8251,63.31,-0.2491,-0.0813,0.1678,794.1113,0.097195,-394.807853,-394.801174,-394.80023,-394.838952,24.006,-1319.800774142,-1327.163337239,-1334.274896736,-1231.690980434 -gdb_21091,CN1N=NC(=N)N=N1,5.44888,1.80987,1.44353,3.9312,63.01,-0.2512,-0.0874,0.1638,815.4003,0.083459,-406.92521,-406.918364,-406.91742,-406.956824,24.141,-1083.964066672,-1090.332028004,-1096.850591496,-1002.1946239 -gdb_21092,Cn1nc(nn1)C#C,7.33472,1.38361,1.17268,2.7665,66.33,-0.2623,-0.0368,0.2254,955.6656,0.084064,-373.655548,-373.648506,-373.647562,-373.687095,24.677,-1212.299697316,-1218.545921902,-1225.064485394,-1131.104425279 -gdb_21093,Cn1nc(nn1)C#N,7.31066,1.39168,1.17787,5.7717,60.15,-0.3065,-0.0626,0.2439,929.218,0.073606,-389.755731,-389.749027,-389.748083,-389.787148,22.684,-1126.561260119,-1132.130402494,-1138.055969981,-1051.661785879 -gdb_21094,Cn1nnc(=O)nn1,5.49872,1.80071,1.44237,5.4135,57.31,-0.2508,-0.1012,0.1496,799.8326,0.071099,-426.818624,-426.811876,-426.810932,-426.850363,23.237,-1029.351330893,-1034.892235363,-1040.81780285,-954.397890879 -gdb_21095,Cc1c(n(nn1)C)C,3.36809,2.01212,1.29012,4.6508,71.49,-0.2329,0.0096,0.2424,952.6668,0.141777,-360.062636,-360.053924,-360.05298,-360.096522,29.823,-1615.670012624,-1625.311688409,-1634.795231926,-1502.823186627 -gdb_21096,Cc1c(n(nn1)C)N,3.48645,2.02469,1.30529,5.1051,68.31,-0.2117,0.0188,0.2305,924.4433,0.130934,-376.107563,-376.099055,-376.098111,-376.14075,29.613,-1495.257938123,-1504.138445491,-1513.028993003,-1388.349857302 -gdb_21097,Cc1c(n(nn1)C)O,3.55799,2.02489,1.31175,4.331,64.28,-0.2222,0.0179,0.2402,906.1152,0.11829,-395.984337,-395.975915,-395.974971,-396.018124,28.67,-1430.203452584,-1438.249372982,-1446.546924489,-1330.409441296 -gdb_21098,Cn1nc(nn1)C=O,7.51774,1.34345,1.14807,5.4483,59.57,-0.2701,-0.0713,0.1988,962.5145,0.084221,-410.831464,-410.82444,-410.823496,-410.863369,23.506,-1186.012717797,-1192.269610036,-1198.788173528,-1104.78607031 -gdb_21099,Cn1nc(nn1)CO,6.88664,1.29602,1.12739,3.3939,59.96,-0.2737,-0.0285,0.2452,1016.9545,0.108107,-412.022211,-412.014533,-412.013589,-412.055257,26.003,-1305.365557106,-1312.989163947,-1320.693719449,-1211.483935616 -gdb_21100,Cc1c(nnn1C)N,3.39562,2.05227,1.30393,4.1459,68.3,-0.2055,0.0108,0.2163,920.4623,0.131342,-376.109312,-376.100991,-376.100047,-376.141937,29.382,-1496.355451364,-1505.353302915,-1514.243850427,-1389.094710485 -gdb_21101,Cn1c(c(nn1)N)N,3.52023,2.05876,1.32173,3.9318,64.49,-0.2087,0.0186,0.2273,892.4661,0.120498,-392.154407,-392.146234,-392.145289,-392.186906,28.971,-1376.048798375,-1384.250341005,-1392.547265003,-1275.086365329 -gdb_21102,Cn1c(c(nn1)N)O,3.58834,2.0667,1.33168,3.0552,60.41,-0.2231,0.0156,0.2387,872.4911,0.108264,-412.032309,-412.024472,-412.023527,-412.064647,27.673,-1311.702142988,-1319.225975898,-1326.929903891,-1217.376245126 -gdb_21103,Cc1c(nnn1C)O,3.41368,2.07274,1.31092,3.4295,64.29,-0.2169,0.0049,0.2217,897.7236,0.118948,-395.989688,-395.98166,-395.980716,-396.022155,28.26,-1433.561253243,-1441.854412187,-1450.151963694,-1332.938930075 -gdb_21104,Cn1c(c(nn1)O)N,3.51955,2.0827,1.32606,3.5014,60.64,-0.2094,0.0091,0.2185,870.4408,0.108124,-412.033168,-412.025258,-412.024314,-412.065394,27.983,-1312.241173219,-1319.719197972,-1327.423753474,-1217.844994349 -gdb_21105,Cn1c(c(nn1)O)O,3.60639,2.08508,1.33233,3.0054,56.85,-0.2082,0.0114,0.2197,851.2228,0.095291,-431.908904,-431.901092,-431.900148,-431.94107,27.347,-1246.535333338,-1253.186301229,-1260.297860726,-1158.839068061 -gdb_21106,Cn1c(cnn1)C#C,3.87539,1.95849,1.31179,4.2195,69.53,-0.2469,-0.0347,0.2123,866.9523,0.0958,-357.613624,-357.606381,-357.605437,-357.645378,25.829,-1334.596181344,-1341.605456874,-1348.717016371,-1247.153429703 -gdb_21107,Cn1c(cnn1)C#N,3.85447,1.98402,1.32078,1.7899,63.56,-0.2835,-0.0601,0.2234,842.326,0.085481,-373.714852,-373.707966,-373.707022,-373.746487,23.708,-1249.513491052,-1255.857607042,-1262.376170534,-1168.373439807 -gdb_21108,Cn1c(cnn1)C=O,3.60661,1.9274,1.26622,3.8215,63.26,-0.2746,-0.0776,0.1971,883.7615,0.096193,-394.787424,-394.780349,-394.779405,-394.819086,24.457,-1306.981392781,-1314.095462314,-1321.207021811,-1219.22488664 -gdb_21109,Cn1c(cnn1)CO,3.50487,1.82189,1.21713,6.032,63.45,-0.2445,0.0066,0.2512,942.6321,0.119287,-395.969822,-395.961862,-395.960918,-396.002974,27.342,-1421.095159449,-1429.430989005,-1437.728540512,-1320.902679946 -gdb_21110,CN1N=NC=CC1=N,3.48607,2.42749,1.44384,1.7415,68.83,-0.2313,-0.0691,0.1622,814.0941,0.109048,-374.883417,-374.876713,-374.875768,-374.914211,25.106,-1354.946925723,-1363.182353839,-1370.886281832,-1259.908177637 -gdb_21111,CN1N=NC=CC1=O,3.51451,2.4397,1.45309,0.3857,63.35,-0.2571,-0.0782,0.1789,794.9098,0.09671,-394.787212,-394.780584,-394.77964,-394.818064,24.18,-1306.848360873,-1314.242926929,-1321.354486426,-1218.583572442 -gdb_21112,CN1N=NC=NC1=N,3.5087,2.53571,1.48555,0.6145,64.44,-0.2506,-0.0916,0.159,783.0505,0.09732,-390.937173,-390.930561,-390.929616,-390.968078,24.087,-1240.075128183,-1247.479106874,-1254.590038862,-1151.483407563 -gdb_21113,Cn1c(=O)ncnn1,3.55628,2.54255,1.49642,2.1212,59.03,-0.2638,-0.1022,0.1616,764.1735,0.084876,-410.837589,-410.83106,-410.830116,-410.868519,23.202,-1189.856210422,-1196.423719616,-1202.942283108,-1108.01774166 -gdb_21114,CN1N=NN(C)C1=N,3.72273,2.09622,1.36415,1.4062,65.25,-0.2101,-0.0093,0.2008,878.1571,0.119045,-392.135728,-392.127485,-392.12654,-392.16925,27.835,-1364.327557764,-1372.485174764,-1380.782098762,-1264.007066425 -gdb_21115,Cn1c(=O)n(nn1)C,3.7795,2.10563,1.37587,0.018,60.61,-0.2422,-0.0223,0.2199,858.9819,0.107581,-412.046267,-412.038415,-412.037471,-412.079037,26.4,-1320.46091361,-1327.975333885,-1335.679889387,-1226.406099636 -gdb_21116,CN=C1C=CNN=C1,5.10389,1.58599,1.21924,3.4065,76,-0.1998,-0.0328,0.1669,954.067,0.120967,-358.842925,-358.835792,-358.834848,-358.874311,26.473,-1478.142002639,-1486.9974096471,-1495.294961154,-1377.097365914 -gdb_21117,CN=C1C=CNN=N1,5.18944,1.63787,1.25454,4.3693,72.83,-0.2142,-0.0531,0.1611,922.603,0.107928,-374.868767,-374.86144,-374.860495,-374.901033,26.118,-1345.753918873,-1353.5984088821,-1361.302336875,-1251.638864035 -gdb_21118,CN=c1cconc1,5.16761,1.5756,1.21668,0.4121,71.17,-0.2323,-0.0584,0.1738,941.0939,0.10739,-378.688103,-378.681027,-378.680083,-378.719829,25.565,-1393.260742736,-1401.263365013,-1408.967920515,-1299.167023204 -gdb_21119,CN=C1C=CON=N1,1.85423,1.50779,0.85569,3.6998,66.62,-0.2392,-0.0377,0.2015,1254.4052,0.089025,-394.815606,-394.804688,-394.803743,-394.855921,31.506,-1324.665851419,-1329.368403865,-1336.479335853,-1242.339180655 -gdb_21120,CN=C1C=NNC=N1,5.35331,1.61854,1.25236,3.6437,71.48,-0.2202,-0.041,0.1792,922.0974,0.109117,-374.903765,-374.896594,-374.89565,-374.935789,25.449,-1367.715478855,-1375.657860268,-1383.36241577,-1273.448566839 -gdb_21121,CN=C1C=NNN=C1,5.26276,1.60159,1.23743,1.8548,71.97,-0.2182,-0.0467,0.1715,927.6236,0.108923,-374.87341,-374.866318,-374.865373,-374.904989,25.555,-1348.66744316,-1356.659397784,-1364.363325777,-1254.121289639 -gdb_21122,CN=C1C=NNN=N1,5.32134,1.65742,1.27846,1.751,68.58,-0.235,-0.0679,0.1671,894.67,0.096144,-390.898753,-390.891594,-390.89065,-390.931018,24.971,-1215.966232403,-1223.026963671,-1230.138523168,-1128.227924023 -gdb_21123,CN=c1cnocn1,5.40908,1.6109,1.25079,1.1657,66.94,-0.2554,-0.0602,0.1952,908.5936,0.095797,-394.753027,-394.746096,-394.745152,-394.78468,24.49,-1285.396965708,-1292.601396537,-1299.712956034,-1197.634811986 -gdb_21124,CN=c1cnonc1,5.27697,1.56173,1.21407,3.1031,68.31,-0.2573,-0.0739,0.1834,929.5628,0.094665,-394.700269,-394.693188,-394.692244,-394.732292,25.077,-1252.290845886,-1259.401150365,-1266.512709862,-1164.760870494 -gdb_21125,CN=C1C=NON=N1,5.2983,1.63738,1.26051,2.3234,65.11,-0.2571,-0.0931,0.1641,890.2738,0.081646,-410.734461,-410.727263,-410.726319,-410.766679,25.079,-1125.14246227,-1131.290167943,-1137.808731435,-1044.1122251 -gdb_21126,CN=C1N=CNN=N1,5.1099,1.73182,1.3398,3.9262,67.34,-0.2349,-0.069,0.166,871.3489,0.096362,-390.921413,-390.914497,-390.913553,-390.952837,24.815,-1230.185586343,-1237.398802298,-1244.510361795,-1141.919542894 -gdb_21127,CN=C1N=CON=N1,1.83185,1.55005,0.85152,3.165,60.9,-0.2599,-0.0361,0.2238,1236.9877,0.078033,-410.89334,-410.882274,-410.88133,-410.934945,30.441,-1224.840464681,-1228.560965542,-1235.079529034,-1149.700654494 -gdb_21128,CN=c1nn[nH]nn1,5.05917,1.77438,1.39506,2.3339,63.69,-0.2448,-0.0849,0.1599,837.0072,0.083711,-406.920053,-406.913326,-406.912381,-406.951197,24.031,-1080.728002759,-1087.170637662,-1093.688573645,-998.663630757 -gdb_21129,CN=C1N=NON=N1,5.00219,1.76193,1.3793,2.3244,60.32,-0.2686,-0.1102,0.1584,830.8441,0.068853,-426.762074,-426.755018,-426.754074,-426.793496,24.683,-993.865696943,-999.213328641,-1005.138896128,-918.713336576 -gdb_21130,Cc1[nH]c(=NC)on1,7.01727,1.3043,1.1152,3.8557,66.63,-0.2138,0.0102,0.224,1053.1159,0.118099,-395.979354,-395.971112,-395.970168,-396.012609,28.536,-1427.076575237,-1435.235447255,-1443.532998762,-1326.948729161 -gdb_21131,CN=c1[nH]c(no1)O,7.22342,1.3291,1.13048,2.9364,58.7,-0.2166,0.0299,0.2465,989.5883,0.095065,-431.906456,-431.898718,-431.897774,-431.939997,26.856,-1244.999191306,-1251.696594863,-1258.80815436,-1158.165750904 -gdb_21132,CN=c1[nH]c(n[nH]1)O,6.9899,1.31993,1.11972,1.9062,61.89,-0.1928,0.0463,0.2391,1007.701,0.108107,-412.047291,-412.039588,-412.038644,-412.079235,27.909,-1321.103482826,-1328.711401942,-1336.415957444,-1226.530346418 -gdb_21133,CN=C1NN=CC=C1,5.05648,1.64746,1.2524,1.4358,74.45,-0.2061,-0.0525,0.1536,935.6419,0.121075,-358.850669,-358.843691,-358.842746,-358.881789,26.136,-1483.001432335,-1491.954103238,-1500.251027236,-1381.789878216 -gdb_21134,CN=C1NN=CC=N1,5.38562,1.6421,1.26824,2.0446,71.14,-0.2157,-0.0771,0.1386,915.7203,0.109094,-374.900236,-374.893147,-374.892203,-374.932083,25.243,-1365.500999594,-1373.494836745,-1381.199392247,-1271.123018485 -gdb_21135,CN=C1NN=CN=C1,5.25295,1.65631,1.26931,1.8376,69.78,-0.2235,-0.0712,0.1524,910.0644,0.109182,-374.897497,-374.890574,-374.889629,-374.928683,25.27,-1363.782252443,-1371.880256088,-1379.584184081,-1268.989487885 -gdb_21136,CN=C1NN=NC=C1,5.27396,1.63455,1.25771,1.0527,70.11,-0.2298,-0.0715,0.1583,916.0568,0.108566,-374.874939,-374.867988,-374.867044,-374.906179,25.415,-1349.626904421,-1357.707337814,-1365.411893316,-1254.868025349 -gdb_21137,CN=C1NN=NC=N1,5.6442,1.63243,1.27618,0.649,66.12,-0.2431,-0.0944,0.1487,894.8182,0.096947,-390.928902,-390.921941,-390.920997,-390.960604,24.366,-1234.885001244,-1242.069979294,-1249.181538791,-1146.793405297 -gdb_21138,CN=c1[nH]nnn1C,3.5265,1.96232,1.28107,1.0141,65.95,-0.2083,-0.0131,0.1952,922.2714,0.118629,-392.127687,-392.119274,-392.11833,-392.161142,28.199,-1359.281757895,-1367.332698365,-1375.630249872,-1258.919223453 -gdb_21139,CN=c1n(nco1)C,3.53339,1.96386,1.28275,0.9754,66.34,-0.203,0.0055,0.2085,925.5083,0.118476,-395.981451,-395.973122,-395.972178,-396.015807,27.587,-1428.39246161,-1436.496740345,-1444.794291852,-1328.955502943 -gdb_21140,Cc1noc(=NC)o1,6.9875,1.33811,1.13895,2.1419,62.78,-0.2396,-0.004,0.2356,1025.0018,0.105755,-415.851934,-415.84403,-415.843086,-415.885087,26.97,-1359.390316952,-1366.872734268,-1374.57728977,-1265.936029091 -gdb_21141,CN=c1oc(no1)N,7.09521,1.36491,1.15416,3.1029,59.02,-0.2281,0.0241,0.2523,983.9802,0.095125,-431.902577,-431.894939,-431.893995,-431.9351,26.705,-1242.565083895,-1249.325238352,-1256.436797849,-1155.092839331 -gdb_21142,CN=c1oc(no1)O,7.24141,1.36251,1.15497,1.9909,54.96,-0.2409,0.0188,0.2597,963.2961,0.082919,-451.776592,-451.769301,-451.768356,-451.80901,25.158,-1175.779301025,-1181.868648361,-1188.386584344,-1094.978732149 -gdb_21143,CN=c1cccno1,5.03941,1.68719,1.27398,2.7609,70.87,-0.2322,-0.0735,0.1587,912.5971,0.107177,-378.698244,-378.691111,-378.690167,-378.729974,25.673,-1399.624311505,-1407.591165769,-1415.295721271,-1305.533102009 -gdb_21144,CN=C1ON=CC=N1,5.12804,1.75007,1.31543,2.8814,66.59,-0.2501,-0.0985,0.1516,876.7777,0.094984,-394.741138,-394.734027,-394.733082,-394.773678,24.816,-1277.936511207,-1285.027990416,-1292.138922404,-1190.730957968 -gdb_21145,CN=c1n(cno1)C,3.39647,2.01086,1.28331,3.5561,65.67,-0.2143,0.0052,0.2195,923.69,0.118405,-395.96585,-395.957563,-395.956619,-396.000047,27.613,-1418.602693701,-1426.733327814,-1435.030879321,-1319.065961103 -gdb_21146,CN=C1ON=CN=C1,5.24453,1.69298,1.29007,0.3153,66.12,-0.2543,-0.0934,0.1608,887.9636,0.095377,-394.744813,-394.737739,-394.736795,-394.77676,24.695,-1280.242606782,-1287.357303824,-1294.468863321,-1192.664940706 -gdb_21147,CN=C1ON=NC=C1,5.28912,1.64797,1.26635,2.0369,67.42,-0.2512,-0.0973,0.1539,900.5022,0.0941,-394.730277,-394.722941,-394.721996,-394.76249,25.645,-1271.121135958,-1278.071425642,-1285.18235763,-1183.710387276 -gdb_21148,CN=c1ncnno1,5.31939,1.71905,1.32565,0.7728,62.93,-0.264,-0.1198,0.1442,859.8144,0.082193,-410.774989,-410.767817,-410.766873,-410.807161,24.691,-1150.574147022,-1156.738167929,-1163.256731421,-1069.515044438 -gdb_21149,CN=c1n(nno1)C,3.55989,1.96672,1.28727,2.2606,62.84,-0.2338,-0.0366,0.1972,908.7032,0.105795,-411.989523,-411.981283,-411.980338,-412.023869,27.009,-1284.853542914,-1292.124489697,-1299.82841769,-1191.787683124 -gdb_21150,Cc1cn[nH]c1NC,3.18485,1.88472,1.20766,3.7333,71.85,-0.1872,0.0481,0.2353,995.9116,0.143514,-360.059695,-360.051236,-360.050291,-360.093054,30.035,-1613.824508655,-1623.6249442171,-1633.107860225,-1500.646985415 -gdb_21151,Cc1cnoc1NC,3.23822,1.90729,1.22315,4.0673,69.13,-0.1992,0.0187,0.2179,975.5912,0.13046,-379.918418,-379.910101,-379.909157,-379.951803,28.978,-1537.442858157,-1546.443847253,-1555.334394765,-1431.019214284 -gdb_21152,Cc1c([nH]nn1)NC,3.36293,1.84925,1.21804,5.7055,68.46,-0.2016,0.0233,0.2249,975.5566,0.13134,-376.098666,-376.090398,-376.089454,-376.131854,29.07,-1489.67499055,-1498.706100078,-1507.59664759,-1382.767537238 -gdb_21153,Cc1c(onn1)NC,3.41938,1.85815,1.22518,5.3048,66.43,-0.2116,-0.0084,0.2032,959.4384,0.117445,-395.964852,-395.956367,-395.955423,-395.998456,29.015,-1417.976439719,-1425.98282705,-1434.280378557,-1318.067594284 -gdb_21154,Cc1c(cn[nH]1)NC,3.27056,1.82454,1.19089,2.7555,71.86,-0.1847,0.0316,0.2163,1004.3044,0.143767,-360.057403,-360.0491,-360.048155,-360.09049,29.762,-1612.386258027,-1622.284584993,-1631.767501001,-1499.038052339 -gdb_21155,Cc1c(nn[nH]1)NC,3.36994,1.86354,1.22039,4.3577,68.47,-0.1958,0.0093,0.2051,974.1946,0.131702,-376.100031,-376.091853,-376.090909,-376.13299,28.786,-1490.531540335,-1499.6191256731,-1508.509673185,-1383.480387462 -gdb_21156,Cc1c(cno1)NC,3.33488,1.80203,1.20088,4.0396,68.65,-0.2002,0.0004,0.2006,988.7522,0.130463,-379.910294,-379.902074,-379.901129,-379.943862,28.729,-1532.344975041,-1541.4068325101,-1550.296752513,-1426.036165315 -gdb_21157,Cc1c(nno1)NC,3.47241,1.84091,1.22363,4.353,65.32,-0.2116,-0.0274,0.1842,959.9523,0.118145,-395.957225,-395.949108,-395.948164,-395.990463,28.117,-1413.190428576,-1421.4277392191,-1429.725290726,-1313.051914847 -gdb_21158,CNc1c(cn[nH]1)N,3.204,1.90874,1.22942,2.5689,68.13,-0.1866,0.0466,0.2332,963.9421,0.133141,-376.103608,-376.095503,-376.094559,-376.136168,29.335,-1492.776140028,-1501.909533523,-1510.800081035,-1385.474611064 -gdb_21159,CNc1c(cno1)N,3.26872,1.92722,1.2371,3.6122,65.56,-0.1979,0.0191,0.217,946.4902,0.11997,-395.961716,-395.953772,-395.952828,-395.994185,28.376,-1416.008571495,-1424.354441195,-1432.651992702,-1315.387503345 -gdb_21160,CNc1c(nn[nH]1)N,3.39698,1.87595,1.23935,4.4348,64.76,-0.1993,0.0205,0.2198,943.1439,0.120894,-392.14547,-392.137486,-392.136542,-392.178048,28.397,-1370.440750442,-1378.760892273,-1387.05844378,-1269.527890607 -gdb_21161,CNc1c(nno1)N,3.45708,1.86373,1.23067,4.438,63.62,-0.2082,-0.0083,0.1999,934.1209,0.106302,-412.012624,-412.004108,-412.003163,-412.046665,28.892,-1299.349628323,-1306.447382622,-1314.151310615,-1206.092378288 -gdb_21162,CNc1cn[nH]c1N,3.35043,1.82733,1.20088,3.4073,67.77,-0.1854,0.035,0.2204,976.0925,0.132947,-376.101693,-376.093588,-376.092643,-376.134576,29.354,-1491.574460293,-1500.707853788,-1509.597773791,-1384.475616736 -gdb_21163,CNc1c([nH]nn1)N,3.27927,1.91697,1.29008,4.0992,64.05,-0.2142,0.0141,0.2283,925.3129,0.12111,-392.14398,-392.136198,-392.135254,-392.176473,28.11,-1369.505762032,-1377.952660681,-1386.250212188,-1268.539563932 -gdb_21164,CNc1cnoc1N,3.34941,1.83514,1.25366,3.7021,64.42,-0.2082,0.0144,0.2226,944.1733,0.119915,-395.960078,-395.95233,-395.951386,-395.992439,28.228,-1414.980711753,-1423.449573217,-1431.747124724,-1314.291872631 -gdb_21165,CNC1=C(N)ON=N1,2.50091,1.98338,1.17774,4.826,65.72,-0.2251,-0.0571,0.168,977.2387,0.105748,-412.031717,-412.022866,-412.021922,-412.065593,30.403,-1311.33065766,-1318.218196444,-1325.922751946,-1217.96986864 -gdb_21166,CNc1c(cn[nH]1)O,3.19242,1.9166,1.27818,1.8799,63.97,-0.195,0.0315,0.2265,930.0763,0.120145,-395.978317,-395.970135,-395.969191,-396.011973,28.621,-1426.425848404,-1434.6223709621,-1442.919922469,-1326.549633437 -gdb_21167,CNc1c(nn[nH]1)O,3.35857,1.88672,1.29028,3.5378,60.44,-0.2087,0.0049,0.2136,910.1918,0.108635,-412.022649,-412.014984,-412.01404,-412.055506,27.141,-1305.640406048,-1313.272170506,-1320.976726008,-1211.640185357 -gdb_21168,CNc1c(nno1)O,3.59041,1.87243,1.24542,4.1478,59.45,-0.2002,-0.0165,0.1838,907.925,0.094366,-431.884378,-431.876423,-431.875478,-431.916999,27.488,-1231.145047604,-1237.706281708,-1244.817213696,-1143.734298922 -gdb_21169,CNc1cn[nH]c1O,3.33397,1.85822,1.27197,2.2552,63.11,-0.2106,0.0401,0.2507,932.0075,0.121036,-395.982407,-395.974846,-395.973902,-396.014484,27.693,-1428.9923602141,-1437.578565861,-1445.876117368,-1328.125308536 -gdb_21170,CNc1c([nH]nn1)O,3.33971,1.92191,1.30253,3.2354,59.77,-0.2278,0.0108,0.2386,902.5879,0.108834,-412.021852,-412.014431,-412.013487,-412.053912,26.775,-1305.1402813751,-1312.925158029,-1320.629713531,-1210.639936011 -gdb_21171,Cc1cc([nH]n1)NC,5.13811,1.33599,1.07626,3.2819,72.18,-0.1948,0.0451,0.2399,1102.0866,0.14344,-360.064072,-360.055712,-360.054767,-360.096868,30.2,-1616.571115548,-1626.4336745011,-1635.916590509,-1503.040304741 -gdb_21172,Cc1cc(on1)NC,7.0221,1.25648,1.08399,3.719,69.81,-0.2029,0.0248,0.2277,1092.1019,0.130465,-379.923553,-379.915365,-379.914421,-379.956256,29.153,-1540.6651168721,-1549.7470546291,-1558.637602141,-1433.813511861 -gdb_21173,CNc1cc(n[nH]1)N,5.24624,1.35248,1.08612,3.1789,68.55,-0.1839,0.0504,0.2343,1064.0622,0.132702,-376.112673,-376.104513,-376.103568,-376.144973,30.037,-1498.464509113,-1507.563389613,-1516.453309616,-1390.999827809 -gdb_21174,CNc1cc(no1)N,7.13025,1.27509,1.09415,3.7942,66.13,-0.1985,0.0352,0.2337,1052.0977,0.119952,-395.972837,-395.964966,-395.964022,-396.004973,28.795,-1422.987099084,-1431.378776941,-1439.676328448,-1322.157070437 -gdb_21175,CNc1cc(n[nH]1)O,5.33778,1.35462,1.08971,3.2323,64.3,-0.1946,0.0442,0.2388,1039.5,0.120444,-395.993474,-395.985652,-395.984708,-396.025505,28.744,-1435.937002317,-1444.3594281151,-1452.656979622,-1335.041085225 -gdb_21176,CNc1cc(no1)O,7.22608,1.27921,1.09778,3.0386,61.88,-0.2063,0.0284,0.2347,1026.3214,0.107696,-415.852228,-415.844682,-415.843738,-415.884153,27.404,-1359.5748045981,-1367.281870136,-1374.986425638,-1265.3499356851 -gdb_21177,CNc1ccnn1C,3.46721,1.88125,1.24084,3.4429,71.84,-0.1961,0.0416,0.2377,971.4209,0.143765,-360.056019,-360.047854,-360.04691,-360.088821,29.188,-1611.517785571,-1621.502708779,-1630.986252296,-1497.990739818 -gdb_21178,CNc1cnn(c1)C,6.74636,1.24117,1.06722,2.5033,73.23,-0.184,0.0295,0.2136,1114.0444,0.143577,-360.050309,-360.042015,-360.04107,-360.083722,29.312,-1607.934709181,-1617.838683728,-1627.321599736,-1494.791071427 -gdb_21179,CNc1cn(nn1)C,5.47135,1.36731,1.11526,4.0323,69.16,-0.1981,0.0099,0.208,1059.0744,0.131657,-376.095628,-376.087578,-376.086634,-376.128364,28.364,-1487.768618208,-1496.936524698,-1505.82707221,-1380.577530828 -gdb_21180,CNc1cncnn1,5.37105,1.61596,1.25285,4.1736,68.41,-0.2262,-0.059,0.1673,921.326,0.108911,-374.910648,-374.903466,-374.902522,-374.94261,25.399,-1372.034623302,-1379.970102116,-1387.674657618,-1277.728805728 -gdb_21181,CNc1cnncn1,5.44998,1.59656,1.24452,5.3723,67.96,-0.2257,-0.0478,0.1779,924.3937,0.109287,-374.917455,-374.910325,-374.909381,-374.949246,25.247,-1376.306077065,-1384.274186347,-1391.978741849,-1281.892955452 -gdb_21182,CNc1cnnn1C,3.49674,1.88639,1.24672,5.6396,67.99,-0.2112,0.019,0.2302,953.0854,0.131703,-376.093014,-376.085001,-376.084057,-376.12559,28.305,-1486.128309682,-1495.319434005,-1504.209981517,-1378.836820862 -gdb_21183,CNc1cnnnn1,5.57282,1.60198,1.25415,7.0611,64.52,-0.2425,-0.0715,0.171,904.7101,0.095633,-390.911105,-390.903885,-390.902941,-390.943106,25.074,-1223.717223571,-1230.73967679,-1237.851236287,-1135.813252815 -gdb_21184,Cc1c(c[nH]n1)NC,3.30151,1.82481,1.19586,2.3182,71.54,-0.1857,0.0374,0.2231,1000.9435,0.143524,-360.059661,-360.051398,-360.050454,-360.09228,30.084,-1613.803173349,-1623.726600675,-1633.210144192,-1500.161293449 -gdb_21185,CNc1c[nH]nc1N,3.4078,1.84034,1.21002,1.6652,67.95,-0.1782,0.043,0.2212,969.1695,0.132843,-376.10817,-376.100051,-376.099106,-376.14057,29.718,-1495.638836086,-1504.763444455,-1513.653364458,-1388.236905682 -gdb_21186,CNc1c[nH]nc1O,3.47076,1.8316,1.21399,1.7999,63.99,-0.1801,0.0382,0.2182,951.381,0.120137,-395.987117,-395.979096,-395.978152,-396.019507,28.969,-1431.947927604,-1440.245479111,-1448.543030618,-1331.277286243 -gdb_21187,Cc1c(con1)NC,3.31296,1.8237,1.19634,4.0076,67.51,-0.2069,0.0056,0.2126,987.2506,0.130684,-379.91177,-379.903814,-379.90287,-379.944147,28.779,-1533.271178325,-1542.49869817,-1551.389245682,-1426.21500538 -gdb_21188,CNc1conc1N,3.42317,1.84196,1.21151,3.8007,64,-0.2056,0.0145,0.2201,954.5175,0.120321,-395.961373,-395.953756,-395.952812,-395.993316,28.121,-1415.793335908,-1424.344401051,-1432.641952558,-1314.842198024 -gdb_21189,CNc1conc1O,3.48927,1.83175,1.21467,2.9472,60.22,-0.2054,0.009,0.2144,937.5767,0.107745,-415.83917,-415.831735,-415.830791,-415.870987,27.2,-1351.3807920761,-1359.157511113,-1366.862066615,-1257.088152191 -gdb_21190,Cc1nc([nH]n1)NC,6.74577,1.29436,1.10709,3.6789,68,-0.2096,0.0434,0.2529,1072.1866,0.132108,-376.135959,-376.127771,-376.126827,-376.168604,29,-1513.076683687,-1522.157993935,-1531.048541447,-1405.828492988 -gdb_21191,Cc1nc(on1)NC,7.05405,1.31162,1.12358,2.9722,64.88,-0.2281,0.0167,0.2447,1047.6664,0.1192,-395.997447,-395.989418,-395.988474,-396.030097,27.909,-1438.430095574,-1446.722627009,-1455.020178516,-1337.922606553 -gdb_21192,CNc1[nH]nc(n1)N,6.85636,1.31565,1.11889,3.4302,64.3,-0.1908,0.0517,0.2425,1031.8526,0.1215,-392.18707,-392.17912,-392.178176,-392.21918,28.815,-1396.545124842,-1404.886601979,-1413.184153486,-1295.338590795 -gdb_21193,CNc1nc(no1)N,7.14499,1.33563,1.13647,2.9499,61.22,-0.2138,0.0293,0.2431,1006.971,0.108747,-412.049408,-412.041701,-412.040757,-412.0815,27.571,-1322.431919379,-1330.037328459,-1337.741883961,-1227.951654303 -gdb_21194,CNc1[nH]nc(n1)O,6.91471,1.32029,1.12152,4.7579,59.84,-0.2052,0.0439,0.2492,1007.2469,0.109238,-412.064901,-412.057281,-412.056337,-412.096765,27.446,-1332.153916316,-1339.813918679,-1347.518474181,-1237.530579188 -gdb_21195,CNc1nc(no1)O,7.20267,1.33995,1.13944,4.696,56.89,-0.2279,0.0198,0.2477,982.8719,0.096394,-431.925215,-431.917781,-431.916837,-431.95718,26.195,-1256.770632637,-1263.65879893,-1270.770358427,-1168.948238051 -gdb_21196,CNc1nccnn1,5.30842,1.68458,1.28904,2.5174,68.49,-0.2228,-0.0567,0.1661,903.5888,0.108954,-374.918944,-374.911644,-374.910699,-374.951628,25.405,-1377.240437966,-1385.101870718,-1392.805798711,-1283.38768189 -gdb_21197,CNc1ncnn1C,3.54714,1.92721,1.27074,3.8436,67.26,-0.212,0.0329,0.2449,941.6989,0.132488,-376.125575,-376.117465,-376.116521,-376.158526,28.057,-1506.560630231,-1515.690886181,-1524.581433693,-1399.504457286 -gdb_21198,CNc1ncnnn1,5.52419,1.68261,1.30023,4.7118,63.79,-0.2392,-0.0722,0.1671,881.1409,0.096865,-390.94945,-390.94229,-390.941346,-390.981734,24.536,-1247.779056176,-1254.839159935,-1261.950719432,-1160.052670467 -gdb_21199,CNc1ccn(n1)C,6.26835,1.29364,1.097,1.4256,73.42,-0.1855,0.035,0.2205,1093.088,0.143596,-360.05911,-360.050805,-360.049861,-360.092481,29.323,-1613.45741589,-1623.354487838,-1632.838031355,-1500.287422758 -gdb_21200,CNc1ncn(n1)C,6.7668,1.31733,1.12543,1.9283,68.95,-0.1972,0.0223,0.2195,1058.0209,0.132545,-376.126867,-376.118825,-376.117881,-376.159596,28.028,-1507.371371859,-1516.544298421,-1525.434845933,-1400.175891916 -gdb_21201,CNc1cnn(n1)C,6.65466,1.30203,1.11161,1.2335,69.54,-0.2005,0.0101,0.2106,1066.9302,0.132161,-376.102542,-376.094421,-376.093476,-376.135822,28.102,-1492.107215434,-1501.230568785,-1510.120488788,-1385.25749295 -gdb_21202,CNc1nnn(n1)C,7.14114,1.32818,1.14078,2.3499,65.44,-0.217,-0.0105,0.2064,1032.8168,0.120298,-392.147985,-392.140063,-392.139119,-392.180619,27.193,-1372.018935577,-1380.377982966,-1388.675534473,-1271.141216246 -gdb_21203,CNc1[nH]c(=O)[nH]n1,7.00043,1.31462,1.11615,4.1884,60.02,-0.2021,0.0461,0.2482,1007.9591,0.109035,-412.078984,-412.07124,-412.070296,-412.111129,27.542,-1340.991125563,-1348.57331681,-1356.277872312,-1246.544118464 -gdb_21204,CNc1n[nH]c(=O)o1,6.98609,1.3527,1.14337,3.9847,56.6,-0.2154,0.0371,0.2525,978.691,0.096407,-431.956172,-431.948595,-431.947651,-431.988321,26.323,-1276.19642875,-1282.994861256,-1290.106420753,-1188.48949582 -gdb_21205,Cc1cc(n[nH]1)NC,5.15095,1.33419,1.08332,1.8673,72.41,-0.1858,0.0358,0.2217,1100.6186,0.143409,-360.066793,-360.058273,-360.057328,-360.100604,30.111,-1618.278567537,-1628.04072505,-1637.523641058,-1505.384678365 -gdb_21206,Cc1[nH]nc(n1)NC,6.81592,1.29283,1.1055,1.8567,68.16,-0.1977,0.0288,0.2265,1073.6703,0.132102,-376.137588,-376.129298,-376.128353,-376.171006,28.902,-1514.098895848,-1523.116200178,-1532.006120181,-1407.335769606 -gdb_21207,CNc1cc([nH]n1)N,5.25726,1.34808,1.09288,2.8888,68.69,-0.1801,0.0486,0.2286,1063.197,0.132561,-376.112088,-376.103797,-376.102853,-376.14477,30.043,-1498.097416348,-1507.114093169,-1516.004640681,-1390.872443482 -gdb_21208,CNc1nc([nH]n1)N,6.90119,1.31418,1.11729,2.2354,64.32,-0.1895,0.0454,0.2349,1033.4598,0.121436,-392.187521,-392.179553,-392.178609,-392.219606,28.82,-1396.828131401,-1405.158313376,-1413.455864883,-1295.605909629 -gdb_21209,CNc1cc([nH]n1)O,5.34559,1.34893,1.09487,2.3552,64.06,-0.1861,0.0538,0.2399,1038.9116,0.120085,-395.990515,-395.982501,-395.981557,-396.022909,28.999,-1434.080203186,-1442.382147256,-1450.679698763,-1333.412071861 -gdb_21210,CNc1nc([nH]n1)O,7.00532,1.31814,1.12054,1.19,59.74,-0.1979,0.0481,0.246,1008.3036,0.109253,-412.067563,-412.059972,-412.059028,-412.099359,27.405,-1333.824345274,-1341.502545398,-1349.2071009,-1239.158337534 -gdb_21211,Cc1c[nH]nc1NC,3.20652,1.89782,1.21289,1.5907,71.6,-0.1873,0.0415,0.2288,992.6093,0.143542,-360.064582,-360.056204,-360.05526,-360.097327,30.188,-1616.891145138,-1626.742408929,-1636.225952446,-1503.328331372 -gdb_21212,CNc1c(c[nH]n1)N,3.27657,1.92035,1.22749,2.1758,68.14,-0.178,0.0437,0.2218,960.9366,0.132705,-376.107465,-376.099174,-376.09823,-376.140099,29.899,-1495.196442241,-1504.213119062,-1513.103666574,-1387.941348943 -gdb_21213,Cc1c(n[nH]n1)NC,3.39694,1.8644,1.22495,1.4926,67.65,-0.2012,0.015,0.2162,970.9644,0.131988,-376.109195,-376.100978,-376.100034,-376.141927,29.007,-1496.282032811,-1505.345145298,-1514.23569281,-1389.088435395 -gdb_21214,CNc1c(n[nH]n1)N,3.49739,1.88287,1.23955,1.1769,64.24,-0.1906,0.0193,0.2099,939.1288,0.121232,-392.156299,-392.148186,-392.147242,-392.188833,28.675,-1377.236045403,-1385.475238573,-1393.77279008,-1276.295575172 -gdb_21215,CNc1c(n[nH]n1)O,3.56847,1.87332,1.24213,0.7791,60.44,-0.1941,0.0136,0.2077,921.4256,0.108506,-412.033997,-412.026017,-412.025072,-412.066496,27.912,-1312.76137818,-1320.195477303,-1327.899405296,-1218.536509267 -gdb_21216,CNC1=NOC(=N)N1,7.02608,1.3272,1.12602,4.7246,61.94,-0.2131,0.034,0.2471,1009.7952,0.108208,-412.029642,-412.022067,-412.021123,-412.061515,27.432,-1310.028576485,-1317.716816753,-1325.421372255,-1215.410886938 -gdb_21217,CNC1=NOC(=N)O1,7.0288,1.36519,1.15282,3.9567,58.18,-0.2305,0.0279,0.2584,980.4227,0.095657,-431.904606,-431.897242,-431.896297,-431.936487,26.024,-1243.838299656,-1250.770391579,-1257.881323567,-1155.963194314 -gdb_21218,CNc1[nH]c(=O)on1,7.14108,1.32562,1.12747,6.4921,56.54,-0.2342,0.0256,0.2598,988.2084,0.096377,-431.936432,-431.929104,-431.92816,-431.968146,26.126,-1263.80940109,-1270.764083337,-1277.875642834,-1175.829501745 -gdb_21219,CNc1noc(=O)o1,7.14836,1.36272,1.15398,5.6403,53.04,-0.2485,0.0196,0.2681,959.8427,0.083748,-451.812125,-451.804959,-451.804015,-451.843888,24.85,-1198.076578322,-1204.244364283,-1210.762927775,-1116.864991051 -gdb_21220,Cc1cc(no1)NC,5.36536,1.33156,1.09053,3.1775,68.85,-0.213,0.0092,0.2222,1082.4706,0.130587,-379.9223,-379.914128,-379.913184,-379.955345,28.827,-1539.878848095,-1548.970825996,-1557.861373508,-1433.241851162 -gdb_21221,Cc1nc(no1)NC,7.05291,1.29641,1.11249,1.7744,64.44,-0.2234,-0.0009,0.2225,1055.5687,0.119079,-395.99501,-395.986925,-395.985981,-396.028029,27.874,-1436.900856141,-1445.158247072,-1453.455798579,-1336.624917941 -gdb_21222,CNc1cc(on1)N,5.49863,1.34952,1.10213,3.2931,65.44,-0.2014,0.0307,0.2321,1043.093,0.119888,-395.972302,-395.964448,-395.963504,-396.004543,28.712,-1422.651381769,-1431.053727279,-1439.351278786,-1321.887241567 -gdb_21223,CNc1nc(on1)N,7.16644,1.32209,1.12732,2.19,60.86,-0.2135,0.0276,0.2411,1013.0074,0.10867,-412.04967,-412.042029,-412.041084,-412.081512,27.646,-1322.596326737,-1330.243151411,-1337.947079404,-1227.959184411 -gdb_21224,Cc1conc1NC,3.22012,1.89336,1.2124,3.5463,67.61,-0.217,0.0129,0.2299,979.5832,0.130813,-379.918201,-379.910149,-379.909205,-379.950672,28.851,-1537.306688704,-1546.473967685,-1555.364515197,-1430.309501605 -gdb_21225,CNc1c(con1)N,3.2933,1.91936,1.22841,3.7921,64.29,-0.2092,0.016,0.2252,946.8296,0.120196,-395.961164,-395.953373,-395.952429,-395.993268,28.336,-1415.662186527,-1424.104065104,-1432.401616611,-1314.812077592 -gdb_21226,Cc1c(non1)NC,3.39569,1.85951,1.22184,4.8762,63.99,-0.2319,-0.0206,0.2113,960.0246,0.118626,-395.946049,-395.938113,-395.937169,-395.978465,28.044,-1406.177387992,-1414.528277764,-1422.825829271,-1305.523061865 -gdb_21227,CNc1c(non1)N,3.49929,1.88303,1.23856,4.9055,60.68,-0.2262,-0.0134,0.2128,926.6816,0.108293,-411.99426,-411.986717,-411.985773,-412.026105,27.359,-1287.826053047,-1295.534373603,-1303.238929105,-1193.190793248 -gdb_21228,CNCc1ncno1,7.49578,1.12562,1.00153,2.1816,63.1,-0.2352,-0.0246,0.2106,1136.1957,0.119992,-395.968091,-395.960574,-395.95963,-396.000988,25.933,-1420.00894137,-1428.622757413,-1436.92030892,-1319.656447072 -gdb_21229,CNCc1nc[nH]n1,5.11349,1.35152,1.20984,3.4361,65.19,-0.2167,0.008,0.2247,1011.5663,0.133442,-376.114084,-376.106498,-376.105554,-376.146899,26.935,-1499.349924312,-1508.808994978,-1517.69954249,-1392.208410143 -gdb_21230,CNCc1ncon1,7.44668,1.12177,0.9896,1.2516,62.97,-0.2274,-0.024,0.2034,1143.396,0.119903,-395.965985,-395.958489,-395.957544,-395.998654,26.026,-1418.687407416,-1427.314401148,-1435.611325146,-1318.191841066 -gdb_21231,CNCc1nnon1,7.62975,1.11265,0.98529,3.1081,60.06,-0.2418,-0.0698,0.172,1130.7857,0.106866,-411.969305,-411.961824,-411.96088,-412.002031,25.654,-1272.166565952,-1279.913792066,-1287.618347568,-1178.084141582 -gdb_21232,Cc1cn[nH]c1OC,3.18016,1.98183,1.30314,2.7976,66.92,-0.2193,0.0329,0.2523,933.3351,0.131088,-379.93198,-379.92377,-379.922825,-379.965427,28.594,-1545.9531352151,-1555.0212677741,-1563.911187777,-1439.5683969 -gdb_21233,Cc1cnoc1OC,3.27227,1.98719,1.25586,2.4468,64.69,-0.2196,0.0105,0.2301,940.1787,0.118213,-399.791371,-399.783364,-399.78242,-399.824561,27.515,-1469.9906607291,-1478.2976248711,-1486.595176378,-1370.1822167341 -gdb_21234,Cc1c([nH]nn1)OC,3.38933,2.00083,1.28722,4.7645,63.31,-0.224,0.0132,0.2372,911.31,0.119214,-395.969419,-395.961511,-395.960566,-396.002342,27.577,-1420.8422733221,-1429.210733346,-1437.507657344,-1320.5060942581 -gdb_21235,Cc1c(onn1)OC,3.45145,1.94036,1.26179,3.8842,61.89,-0.2325,-0.021,0.2116,922.233,0.105215,-415.835384,-415.827275,-415.826331,-415.868529,27.497,-1349.005043002,-1356.358820973,-1364.063376475,-1255.545735069 -gdb_21236,Cc1c(cn[nH]1)OC,3.28627,1.89944,1.22226,1.551,68.07,-0.2013,0.0257,0.227,969.0459,0.131281,-379.932583,-379.924435,-379.923491,-379.965917,28.561,-1546.3315231421,-1555.4385612591,-1564.329108771,-1439.8758763101 -gdb_21237,Cc1c(nn[nH]1)OC,3.38801,1.94133,1.25357,3.2501,64.62,-0.215,0.0021,0.2171,938.9944,0.119369,-395.976527,-395.968597,-395.967652,-396.009367,27.467,-1425.302607294,-1433.65726212,-1441.954186118,-1324.9143449831 -gdb_21238,Cc1c(cno1)OC,3.38202,1.87606,1.22534,3.1902,64.82,-0.2195,-0.0068,0.2127,954.8287,0.118113,-399.784153,-399.77626,-399.775315,-399.817085,27.475,-1465.4613007671,-1473.8398009351,-1482.136724933,-1365.4909594501 -gdb_21239,Cc1c(nno1)OC,3.4873,1.91729,1.25665,3.1968,61.61,-0.2312,-0.0344,0.1968,924.9728,0.105795,-415.832166,-415.824333,-415.823389,-415.865038,26.815,-1346.98571904,-1354.5126894951,-1362.2172449971,-1253.3551011501 -gdb_21240,COc1c(cn[nH]1)N,3.36321,1.99137,1.30381,2.1885,63.47,-0.2049,0.037,0.2419,904.9442,0.120475,-395.975111,-395.967119,-395.966175,-396.008025,28.26,-1424.4140545501,-1432.7298038181,-1441.027355325,-1324.072227905 -gdb_21241,COc1c(cno1)N,3.35333,1.99207,1.2648,3.1424,61.19,-0.202,0.01,0.212,911.7591,0.107295,-415.831351,-415.823494,-415.822549,-415.864169,27.277,-1346.474299205,-1353.986209444,-1361.690137437,-1252.809795829 -gdb_21242,COc1c(nn[nH]1)N,3.44468,2.01391,1.3247,3.6547,60.09,-0.2137,0.0108,0.2245,879.2849,0.108514,-412.016264,-412.008543,-412.007599,-412.04878,27.135,-1301.633761083,-1309.230385037,-1316.9349405391,-1207.419559823 -gdb_21243,COc1c(nno1)N,3.53457,1.93783,1.27026,2.7384,58.38,-0.2333,-0.0216,0.2116,896.9788,0.093998,-431.87769,-431.869661,-431.868717,-431.910353,27.448,-1226.948267412,-1233.46306585,-1240.574625347,-1139.5638741081 -gdb_21244,COc1cn[nH]c1N,3.37849,1.90319,1.23273,2.2275,64.09,-0.1943,0.0322,0.2264,940.3969,0.12045,-395.976571,-395.968602,-395.967658,-396.009279,28.25,-1425.33021769,-1433.660399665,-1441.957951172,-1324.8591241911 -gdb_21245,COc1c([nH]nn1)N,3.48178,1.94528,1.2638,3.4866,60.72,-0.2067,0.0076,0.2143,910.4941,0.108472,-412.019508,-412.011711,-412.010767,-412.052063,27.18,-1303.669400279,-1311.218333549,-1318.922889051,-1209.47967187 -gdb_21246,COc1cnoc1N,3.36486,1.91196,1.29645,3.3957,60.85,-0.2091,0.0089,0.218,905.9868,0.107063,-415.831788,-415.824067,-415.823123,-415.864386,27.386,-1346.7485206381,-1354.3457721011,-1362.0503276031,-1252.945965282 -gdb_21247,COc1c(onn1)N,3.59072,1.93209,1.26766,4.0974,58.78,-0.2047,-0.0189,0.1859,894.6749,0.094639,-431.879635,-431.871933,-431.870989,-431.912364,27.065,-1228.168772417,-1234.8887662981,-1242.000325795,-1140.8257947071 -gdb_21248,COc1c(cn[nH]1)O,3.23459,1.99032,1.32039,3.6121,59.75,-0.2088,0.0257,0.2345,891.5611,0.107611,-415.850186,-415.842396,-415.841452,-415.882887,27.479,-1358.2934312201,-1365.8473845621,-1373.551940064,-1264.555509291 -gdb_21249,COc1c(nno1)O,3.6663,1.93697,1.27768,2.6157,54.84,-0.219,-0.0278,0.1912,873.9697,0.082132,-451.752171,-451.744667,-451.743722,-451.784379,25.894,-1160.454903736,-1166.410591655,-1172.928527638,-1079.52255797 -gdb_21250,COc1cn[nH]c1O,3.45245,1.90299,1.23644,2.1703,59.84,-0.1941,0.0371,0.2312,919.8855,0.107894,-415.85376,-415.846061,-415.845116,-415.886296,27.426,-1360.5361483861,-1368.147205047,-1375.85113304,-1266.6946874721 -gdb_21251,COc1c([nH]nn1)O,3.55252,1.94472,1.26679,3.0748,56.66,-0.2072,0.0093,0.2166,890.2907,0.095895,-431.895237,-431.887727,-431.886783,-431.927479,26.348,-1237.9591678351,-1244.799643444,-1251.911202941,-1150.310593242 -gdb_21252,Cc1cc([nH]n1)OC,6.94345,1.26713,1.08626,2.7954,68.34,-0.2095,0.0462,0.2557,1082.3854,0.130878,-379.935535,-379.927393,-379.926449,-379.968307,28.944,-1548.1839297101,-1557.294732881,-1566.185280393,-1441.3756228201 -gdb_21253,Cc1cc(on1)OC,7.16321,1.29339,1.11085,1.9444,65.17,-0.2252,0.0155,0.2407,1052.4341,0.118105,-399.796229,-399.788361,-399.787417,-399.828744,27.654,-1473.0390994511,-1481.4332873441,-1489.730838851,-1372.807086881 -gdb_21254,COc1cc(n[nH]1)N,5.42387,1.38182,1.11085,2.6866,64.11,-0.1932,0.0534,0.2466,1027.4446,0.120353,-395.988312,-395.98042,-395.979475,-396.020436,28.701,-1432.6978008591,-1441.076301027,-1449.373225025,-1331.8602421041 -gdb_21255,COc1cc(no1)N,7.2655,1.31399,1.12218,1.9634,61.57,-0.2183,0.027,0.2453,1012.3321,0.107572,-415.845957,-415.838399,-415.837455,-415.877922,27.315,-1355.639695659,-1363.339231089,-1371.043786591,-1261.4399271061 -gdb_21256,COc1cc(n[nH]1)O,5.51625,1.38477,1.11476,2.3729,59.87,-0.2079,0.0473,0.2552,1002.8103,0.108029,-415.869018,-415.861433,-415.860489,-415.900927,27.443,-1370.110680708,-1377.793273395,-1385.497828897,-1275.8757716511 -gdb_21257,COc1cc(no1)O,7.36943,1.31774,1.12584,1.5576,57.39,-0.229,0.019,0.248,987.1196,0.09533,-435.724761,-435.717545,-435.7166,-435.756504,25.868,-1291.8590533901,-1298.884644154,-1305.995576142,-1204.257541972 -gdb_21258,Cn1c(ccn1)OC,3.49061,1.96074,1.27589,2.9766,67.72,-0.2115,0.0399,0.2515,936.3624,0.131349,-379.93153,-379.923482,-379.922538,-379.964836,27.961,-1545.6707561651,-1554.840545182,-1563.731092694,-1439.1975390811 -gdb_21259,Cn1cc(cn1)OC,6.89012,1.27446,1.09051,1.0359,68.94,-0.2046,0.0242,0.2288,1076.1351,0.131166,-379.924746,-379.916716,-379.915772,-379.958038,28,-1541.4137351091,-1550.594819288,-1559.4853668,-1434.9317328991 -gdb_21260,Cn1cc(nn1)OC,7.33019,1.30804,1.12576,2.9269,65.18,-0.2196,0.0022,0.2218,1037.7801,0.119348,-395.969985,-395.962199,-395.961255,-396.002485,27.02,-1421.197443416,-1429.642459538,-1437.940011045,-1320.595828045 -gdb_21261,COc1cncnn1,5.44691,1.69814,1.30517,2.1923,62.76,-0.2389,-0.0695,0.1694,875.9799,0.096941,-394.785083,-394.778456,-394.777512,-394.816076,23.688,-1305.512394212,-1312.9075877771,-1320.019147274,-1217.33608455 -gdb_21262,COc1cnncn1,5.61418,1.65878,1.29087,3.9531,62.53,-0.24,-0.0585,0.1815,881.6608,0.097121,-394.790538,-394.783906,-394.782962,-394.821568,23.602,-1308.9354558071,-1316.327511827,-1323.439071324,-1220.782363978 -gdb_21263,Cn1c(cnn1)OC,3.51712,1.96853,1.28267,4.8582,63.83,-0.2296,0.0153,0.2449,917.6442,0.11937,-395.967062,-395.95923,-395.958285,-395.999743,27.005,-1419.363234609,-1427.779385317,-1436.076309315,-1318.875198367 -gdb_21264,COc1cnnnn1,5.62771,1.68469,1.30725,4.9722,59.06,-0.2591,-0.0843,0.1747,859.6829,0.083473,-410.782488,-410.775771,-410.774827,-410.813662,23.5,-1155.279837013,-1161.729374515,-1168.247938007,-1073.5944804471 -gdb_21265,Cc1c(c[nH]n1)OC,3.32365,1.89764,1.22655,2.9457,67.59,-0.2057,0.0318,0.2375,966.389,0.13111,-379.93358,-379.925522,-379.924578,-379.966162,28.839,-1546.957149615,-1556.120663542,-1565.011211054,-1440.029616015 -gdb_21266,COc1c[nH]nc1N,3.4422,1.90705,1.23869,2.7156,64.07,-0.1859,0.039,0.2249,935.8905,0.12011,-395.980703,-395.972683,-395.971739,-396.013046,28.899,-1427.923084878,-1436.221263894,-1444.518815401,-1327.222950594 -gdb_21267,COc1c[nH]nc1O,3.51664,1.89228,1.24,2.9229,60.06,-0.199,0.032,0.231,919.6949,0.107754,-415.857931,-415.850248,-415.849304,-415.889967,27.631,-1363.153488425,-1370.77458523,-1378.479140732,-1268.998273011 -gdb_21268,Cc1c(con1)OC,3.32955,1.89867,1.22781,3.5602,63.63,-0.2294,-0.0003,0.2291,952.3518,0.118266,-399.784835,-399.777106,-399.776162,-399.817095,27.512,-1465.889261905,-1474.3706735491,-1482.668225056,-1365.4972345401 -gdb_21269,COc1conc1N,3.45138,1.91305,1.24209,3.8111,60.17,-0.2192,0.0109,0.2301,920.4634,0.107607,-415.833484,-415.826002,-415.825058,-415.865298,27.301,-1347.8127759021,-1355.5600020161,-1363.2645575181,-1253.51825349 -gdb_21270,COc1conc1O,3.52683,1.89633,1.24302,2.4967,56.32,-0.2306,0.0019,0.2326,905.0291,0.095334,-435.709031,-435.701904,-435.70096,-435.740576,25.835,-1281.98833682,-1289.0697758851,-1296.181335382,-1194.26257862 -gdb_21271,Cc1nc(on1)OC,7.19126,1.35628,1.15766,1.6151,60.33,-0.2574,0.0032,0.2606,1005.5553,0.106868,-415.865407,-415.857792,-415.856848,-415.897598,26.333,-1367.8447457091,-1375.5085131261,-1383.213068628,-1273.7867941901 -gdb_21272,COc1[nH]nc(n1)N,5.14363,1.51086,1.17793,1.9078,59.64,-0.202,0.0452,0.2472,966.628,0.109261,-412.062993,-412.055362,-412.054418,-412.094935,27.338,-1330.956629144,-1338.609728908,-1346.31428441,-1236.382237718 -gdb_21273,COc1nc(no1)N,7.27807,1.38368,1.17239,1.2691,56.76,-0.2318,0.0165,0.2483,964.4223,0.096397,-431.917927,-431.910627,-431.909682,-431.949566,26.03,-1252.197347045,-1259.169599544,-1266.280531532,-1164.170384525 -gdb_21274,COc1nc(no1)O,7.34064,1.387,1.1753,2.9353,52.53,-0.2524,0.0052,0.2576,941.1285,0.084091,-451.793239,-451.786242,-451.785298,-451.824707,24.572,-1186.2254433481,-1192.4992783301,-1199.0178418221,-1104.828740922 -gdb_21275,COc1nccnn1,5.37325,1.75312,1.33292,0.7435,62.93,-0.2373,-0.0709,0.1664,864.4179,0.097013,-394.788137,-394.781563,-394.780619,-394.819065,23.565,-1307.428806698,-1314.8572582401,-1321.968817737,-1219.2117089511 -gdb_21276,Cn1c(ncn1)OC,3.57732,2.0101,1.30821,2.6729,63.23,-0.232,0.0276,0.2596,906.3608,0.120259,-396.002169,-395.994299,-395.993355,-396.035147,26.658,-1441.393193072,-1449.785498438,-1458.083049945,-1341.091527003 -gdb_21277,COc1ncnnn1,5.59799,1.74954,1.34426,2.5155,58.47,-0.2544,-0.0887,0.1657,842.67,0.084594,-410.815978,-410.80939,-410.808446,-410.847031,22.942,-1176.295113423,-1182.8255995861,-1189.344163078,-1094.5338282681 -gdb_21278,Cn1ccc(n1)OC,4.67485,1.53255,1.1712,1.9955,68.54,-0.2084,0.0311,0.2394,1010.7672,0.131276,-379.935454,-379.927467,-379.926523,-379.968443,28.002,-1548.133101481,-1557.341168547,-1566.231716059,-1441.460964044 -gdb_21279,Cn1cnc(n1)OC,6.98535,1.35918,1.15435,2.6809,64.36,-0.2246,0.0135,0.2381,1017.8932,0.120156,-395.999866,-395.992138,-395.991193,-396.032311,26.641,-1439.948039845,-1448.429451489,-1456.726375487,-1339.311911479 -gdb_21280,Cn1ncc(n1)OC,4.99429,1.51833,1.18173,1.5328,64.78,-0.2239,0.0048,0.2287,990.0415,0.119795,-395.977389,-395.969562,-395.968618,-396.010461,26.756,-1425.843520052,-1434.262808305,-1442.560359812,-1325.600839829 -gdb_21281,Cn1nc(nn1)OC,7.32578,1.3716,1.17243,1.1102,60.95,-0.2492,-0.0202,0.229,992.2835,0.108,-412.019782,-412.012218,-412.011274,-412.052076,25.697,-1303.841337745,-1311.536480612,-1319.241036114,-1209.487829487 -gdb_21282,COC1=NNC(=N)N1,6.93086,1.35847,1.14584,2.5649,61.22,-0.1944,0.049,0.2434,991.4388,0.108664,-412.043696,-412.036142,-412.035197,-412.07553,27.346,-1318.847587971,-1326.549005928,-1334.252933921,-1224.205425573 -gdb_21283,COc1[nH]c(=O)[nH]n1,7.12353,1.35252,1.14493,3.6185,55.85,-0.2143,0.0472,0.2615,970.385,0.096631,-431.95481,-431.947297,-431.946353,-431.986876,26.217,-1275.341761492,-1282.180354574,-1289.291914071,-1187.582745315 -gdb_21284,Cc1cc(n[nH]1)OC,7.0033,1.268,1.08825,2.1623,68.28,-0.2105,0.0321,0.2426,1081.9091,0.130989,-379.943588,-379.935331,-379.934387,-379.977172,28.877,-1553.237259687,-1562.2758993231,-1571.166446835,-1446.9384901051 -gdb_21285,Cc1[nH]nc(n1)OC,6.99861,1.33355,1.13603,3.1055,63.8,-0.227,0.0206,0.2477,1032.6683,0.119843,-396.010361,-396.002437,-396.001493,-396.043517,27.362,-1446.5337468,-1454.89216668,-1463.189718187,-1346.343777333 -gdb_21286,COc1cc([nH]n1)N,7.12059,1.28418,1.09768,2.7069,64.62,-0.2005,0.0451,0.2456,1042.9073,0.120232,-395.989218,-395.981246,-395.980302,-396.021368,28.768,-1433.266324013,-1441.594623461,-1449.892174968,-1332.445080492 -gdb_21287,COc1nc([nH]n1)N,7.09253,1.35634,1.14851,3.3948,60.08,-0.2118,0.0381,0.2499,992.7316,0.109153,-412.060653,-412.053046,-412.052102,-412.092397,27.331,-1329.488258084,-1337.156418064,-1344.860973566,-1234.7896198761 -gdb_21288,Cc1c[nH]nc1OC,3.23234,1.97646,1.24554,1.5876,67.51,-0.2089,0.0354,0.2443,957.6263,0.131228,-379.940922,-379.932776,-379.931832,-379.973636,28.842,-1551.564320693,-1560.672613828,-1569.56316134,-1444.719618281 -gdb_21289,COc1c(c[nH]n1)N,3.3168,1.99498,1.25828,1.6068,64.08,-0.1855,0.0367,0.2223,926.2784,0.120121,-395.982884,-395.974702,-395.973758,-396.015532,28.893,-1429.291682007,-1437.488204565,-1445.785756072,-1328.7829379681 -gdb_21290,COc1c(c[nH]n1)O,3.37228,1.99047,1.26163,0.8943,59.92,-0.1986,0.0331,0.2317,906.5709,0.107741,-415.860179,-415.852341,-415.851397,-415.892407,27.831,-1364.564128657,-1372.0879615671,-1379.7925170691,-1270.529394971 -gdb_21291,Cc1c(n[nH]n1)OC,3.42536,1.9408,1.25834,1.005,63.61,-0.224,0.0081,0.2321,935.9244,0.119654,-395.984047,-395.976083,-395.975138,-396.016715,27.643,-1430.021474974,-1438.354794494,-1446.651718492,-1329.525281115 -gdb_21292,COc1c(n[nH]n1)N,3.54167,1.9536,1.27111,1.2464,60.33,-0.1988,0.0143,0.2131,905.1127,0.108552,-412.030258,-412.022272,-412.021328,-412.062763,27.76,-1310.415122029,-1317.845456098,-1325.5500116,-1216.1940181701 -gdb_21293,COc1c(n[nH]n1)O,3.62657,1.9366,1.27259,1.1354,56.36,-0.2134,0.0071,0.2205,888.6422,0.09613,-431.906054,-431.898377,-431.897433,-431.93832,26.522,-1244.746932688,-1251.482614294,-1258.594173791,-1157.113418311 -gdb_21294,COC1=NOC(=N)O1,7.17569,1.41144,1.18835,3.3711,54.08,-0.2478,0.0188,0.2666,939.8479,0.083469,-451.774488,-451.767536,-451.766592,-451.805982,24.399,-1174.4590220891,-1180.761094976,-1187.279658468,-1093.078634897 -gdb_21295,COc1[nH]c(=O)on1,7.26346,1.36487,1.1574,5.3829,52.55,-0.2497,0.0211,0.2708,950.4039,0.08407,-451.810975,-451.803944,-451.802999,-451.842504,24.689,-1197.354942972,-1203.607442648,-1210.125378631,-1115.996518595 -gdb_21296,COc1noc(=O)o1,7.29538,1.40893,1.18981,4.7537,49.04,-0.2742,0.0089,0.283,919.5078,0.071607,-471.68181,-471.675075,-471.674131,-471.713159,23.184,-1128.573681482,-1134.123371078,-1140.048938565,-1053.839869618 -gdb_21297,Cc1cc(no1)OC,7.19453,1.27869,1.10069,1.7701,64.83,-0.2432,0.0047,0.2479,1059.8731,0.118305,-399.798014,-399.790212,-399.789267,-399.83042,27.48,-1474.159203016,-1482.594806503,-1490.891730501,-1373.8587919651 -gdb_21298,Cc1nc(no1)OC,7.21777,1.33965,1.14618,0.5977,60.18,-0.2574,-0.0112,0.2462,1013.2673,0.106862,-415.865819,-415.858143,-415.857199,-415.898496,26.243,-1368.103279417,-1375.728768785,-1383.433324287,-1274.3502972721 -gdb_21299,COc1cc(on1)N,7.32459,1.29958,1.11258,2.5287,61.48,-0.2153,0.0272,0.2425,1018.8305,0.107562,-415.84819,-415.840676,-415.839732,-415.87987,27.41,-1357.040923256,-1364.768069082,-1372.4726245841,-1262.662314638 -gdb_21300,COc1nc(on1)N,7.33551,1.36753,1.16185,1.8972,56.71,-0.2358,0.0183,0.2541,970.9285,0.096406,-431.921005,-431.913749,-431.912805,-431.952454,26.103,-1254.128819747,-1261.128682642,-1268.240242139,-1165.982630517 -gdb_21301,Cc1conc1OC,3.24345,1.97598,1.24703,2.0583,63.6,-0.2464,0.0054,0.2518,943.5861,0.118589,-399.792857,-399.785102,-399.784158,-399.825165,27.374,-1470.923139103,-1479.388235513,-1487.68578702,-1370.56123217 -gdb_21302,COc1c(con1)N,3.33322,2.00001,1.26189,2.8182,60.35,-0.21,0.0097,0.2198,910.981,0.107651,-415.834928,-415.827312,-415.826368,-415.866907,27.311,-1348.718898898,-1356.382038806,-1364.086594308,-1254.527915471 -gdb_21303,Cc1c(non1)OC,3.41872,1.93982,1.25707,3.574,60.03,-0.2623,-0.0288,0.2335,924.0787,0.106345,-415.81933,-415.811701,-415.810757,-415.851552,26.581,-1338.931013516,-1346.585995807,-1354.290551309,-1244.892514776 -gdb_21304,COc1c(non1)N,3.53514,1.95995,1.2725,4.2512,56.77,-0.236,-0.0181,0.2179,891.6123,0.095641,-431.867258,-431.859886,-431.858942,-431.898963,26.44,-1220.402093524,-1227.329165375,-1234.440724872,-1132.416546598 -gdb_21305,COCc1ccn[nH]1,6.9962,1.15941,1.01319,3.5653,67.56,-0.2316,0.0267,0.2583,1134.5239,0.132136,-379.92877,-379.921045,-379.920101,-379.961847,27.06,-1543.938831325,-1553.311305749,-1562.201853261,-1437.32191468 -gdb_21306,COCc1ccno1,7.47326,1.12146,0.98726,3.1795,64.03,-0.2523,-0.0078,0.2445,1141.2734,0.118523,-399.778965,-399.771278,-399.770334,-399.812418,26.275,-1462.2057840751,-1470.713551097,-1479.011102604,-1362.5623749471 -gdb_21307,COCc1cnn[nH]1,7.49361,1.11363,0.98154,5.6789,63.71,-0.2505,0.0011,0.2516,1141.3137,0.119628,-395.961333,-395.953606,-395.952662,-395.995437,26.255,-1415.7682355481,-1424.250274701,-1432.547826208,-1316.173144613 -gdb_21308,COCc1cnno1,7.62003,1.12589,0.99323,4.6257,60.68,-0.2688,-0.0361,0.2327,1117.2712,0.105943,-415.820796,-415.813147,-415.812203,-415.853854,25.925,-1339.85094171,-1347.493373821,-1355.197929323,-1246.337040494 -gdb_21309,COCc1c[nH]nc1,7.24043,1.1017,0.96817,1.9987,67.03,-0.2319,0.0284,0.2603,1170.4481,0.131907,-379.925764,-379.917911,-379.916967,-379.959907,27.221,-1542.0525392711,-1551.3446925431,-1560.235240055,-1436.10454722 -gdb_21310,COCc1c[nH]nn1,7.43369,1.12701,0.99084,3.522,63.39,-0.2486,0.0028,0.2515,1134.3074,0.119716,-395.964518,-395.956844,-395.9559,-395.997992,26.276,-1417.7668517131,-1426.282148843,-1434.57970035,-1317.776430108 -gdb_21311,COCc1cnoc1,7.29344,1.10019,0.96762,3.9513,63.28,-0.2536,-0.0074,0.2462,1155.7001,0.118759,-399.77559,-399.767961,-399.767017,-399.808789,26.166,-1460.0879412001,-1468.6321037441,-1476.929655251,-1360.285144786 -gdb_21312,COCc1conn1,7.40596,1.12505,0.98884,3.9847,59.9,-0.2667,-0.0369,0.2298,1121.1068,0.106199,-415.819195,-415.811615,-415.810671,-415.852298,25.697,-1338.846299801,-1346.532030033,-1354.236585535,-1245.3606364901 -gdb_21313,COCc1[nH]ncn1,7.28365,1.18646,1.03356,3.6593,62.78,-0.2547,0.0166,0.2714,1098.7737,0.120708,-395.993461,-395.98588,-395.984936,-396.02665,25.856,-1435.9288447001,-1444.502500167,-1452.800051674,-1335.7595830301 -gdb_21314,COCc1ncno1,7.30185,1.16907,1.05473,2.6375,59.86,-0.2751,-0.0308,0.2443,1085.6971,0.107287,-415.84114,-415.833706,-415.832762,-415.874209,24.985,-1352.616984806,-1360.3943313521,-1368.098886854,-1259.109986189 -gdb_21315,COCc1cc[nH]n1,7.02743,1.11906,0.99868,1.4335,67.62,-0.241,0.0246,0.2656,1155.546,0.131858,-379.927819,-379.920071,-379.919127,-379.960953,27.284,-1543.342070266,-1552.7001119831,-1561.590659495,-1436.7609216341 -gdb_21316,COCc1nc[nH]n1,7.01851,1.1401,1.04814,2.2211,63.52,-0.251,0.0066,0.2577,1113.6865,0.120463,-395.988737,-395.981183,-395.980239,-396.021735,25.955,-1432.964492184,-1441.555090394,-1449.852641901,-1332.675376295 -gdb_21317,COCc1cn[nH]n1,7.32756,1.12977,0.99941,1.3471,63.19,-0.2554,-0.0022,0.2532,1130.5948,0.120422,-395.969314,-395.961696,-395.960752,-396.002795,25.993,-1420.776384877,-1429.326822511,-1437.624374018,-1320.7903558351 -gdb_21318,COCc1ccon1,7.15961,1.11769,0.99821,2.6136,63.63,-0.262,-0.0095,0.2525,1138.437,0.118773,-399.778053,-399.770508,-399.769564,-399.810918,26.212,-1461.633495867,-1470.230369167,-1478.527920674,-1361.6211114471 -gdb_21319,COCc1ncon1,7.22389,1.13886,1.04153,1.2358,59.53,-0.2664,-0.0284,0.238,1099.062,0.107339,-415.840236,-415.832861,-415.831917,-415.872957,24.996,-1352.04971667,-1359.864086247,-1367.568641749,-1258.324344921 -gdb_21320,COCc1cnon1,7.26545,1.12777,1.0008,4.2018,59.71,-0.2775,-0.044,0.2334,1115.9177,0.106617,-415.802122,-415.794642,-415.793698,-415.835263,25.329,-1328.132838644,-1335.881319776,-1343.585875278,-1234.671020675 -gdb_21321,COCc1nnon1,5.37146,1.38301,1.18806,2.2923,55.73,-0.2811,-0.0772,0.2039,963.3193,0.094438,-431.843426,-431.836092,-431.835147,-431.876309,24.684,-1205.4472990361,-1212.3982162291,-1219.509148217,-1118.2009577121 -gdb_21322,c1c(nncn1)C#N,6.17146,1.64381,1.29806,3.4209,61.36,-0.2695,-0.1084,0.1611,826.9826,0.062434,-372.512005,-372.506124,-372.50518,-372.542237,20.79,-1122.567792843,-1127.76544989,-1133.098021372,-1053.918308243 -gdb_21323,c1c(ncnn1)C#N,6.35422,1.61177,1.28566,1.1057,61.26,-0.2694,-0.1184,0.151,831.6792,0.062463,-372.511464,-372.50558,-372.504636,-372.541724,20.753,-1122.228310474,-1127.424084994,-1132.756656476,-1053.596396126 -gdb_21324,c1c(nnnn1)C#N,6.44755,1.62643,1.2988,2.3001,57.66,-0.2895,-0.1366,0.1529,811.6728,0.048552,-388.501028,-388.494972,-388.494028,-388.531571,20.81,-967.075455206,-971.274117925,-976.013693402,-904.998499872 -gdb_21325,c1cnnc(n1)C#N,6.17342,1.67668,1.31856,5.4057,61.34,-0.2694,-0.1043,0.1652,819.8218,0.062332,-372.510103,-372.504245,-372.503301,-372.540299,20.787,-1121.374270725,-1126.586360479,-1131.918931961,-1052.702195801 -gdb_21326,c1nc(nnn1)C#N,6.50189,1.66798,1.32744,3.0601,56.88,-0.2885,-0.1329,0.1556,799.6545,0.049541,-388.530284,-388.524364,-388.52342,-388.560637,20.332,-985.43385851,-989.717862453,-994.45743793,-923.237676466 -gdb_21327,c1cn[nH]c1CC#N,6.06491,1.39659,1.14362,3.477,63.23,-0.2523,0.0087,0.261,957.3764,0.098078,-357.677877,-357.671008,-357.670064,-357.711234,24.187,-1374.915517121,-1382.159481017,-1389.271040514,-1288.478662407 -gdb_21328,c1cnoc1CC#N,6.68145,1.30773,1.10107,0.6782,59.72,-0.2756,-0.0298,0.2458,972.4159,0.08476,-377.528708,-377.522036,-377.521092,-377.560612,23.313,-1293.581565595,-1300.0605960201,-1306.579159512,-1212.970504437 -gdb_21329,c1c([nH]nn1)CC#N,6.30235,1.38227,1.14531,3.7185,59.43,-0.2718,-0.0144,0.2574,939.7352,0.085913,-373.711965,-373.70525,-373.704306,-373.744776,23.186,-1247.701872569,-1254.153292598,-1260.67185609,-1167.299771908 -gdb_21330,c1c(onn1)CC#N,6.09587,1.30271,1.20057,4.449,56.77,-0.2968,-0.0602,0.2366,933.5945,0.072288,-393.56648,-393.559833,-393.558888,-393.59844,22.85,-1168.679664199,-1174.2852020961,-1180.210142074,-1094.481117512 -gdb_21331,c1c(cn[nH]1)CC#N,6.32968,1.30463,1.0889,1.8108,62.67,-0.255,0.0075,0.2626,992.0596,0.098189,-357.677693,-357.670853,-357.669909,-357.709972,24.24,-1374.800055465,-1382.0622171221,-1389.173776619,-1287.686746049 -gdb_21332,c1c(nn[nH]1)CC#N,6.53595,1.32976,1.11249,2.256,59.08,-0.2732,-0.0176,0.2556,961.1075,0.085913,-373.715897,-373.709224,-373.70828,-373.747982,23.291,-1250.169237957,-1256.647013364,-1263.165576856,-1169.311565762 -gdb_21333,c1c(con1)CC#N,5.93381,1.25748,1.12928,3.8542,59.34,-0.2806,-0.0302,0.2504,980.9715,0.084983,-377.524405,-377.517745,-377.5168,-377.556575,23.225,-1290.881394368,-1297.367954901,-1303.885890884,-1210.437250604 -gdb_21334,c1c(nno1)CC#N,6.51217,1.32808,1.11064,0.8884,55.62,-0.2933,-0.0573,0.236,948.9942,0.072311,-393.568277,-393.561676,-393.560732,-393.600102,22.765,-1169.8072978721,-1175.441701183,-1181.36726867,-1095.52403747 -gdb_21335,c1nc([nH]n1)CC#N,6.31635,1.41797,1.1663,1.45,58.67,-0.2772,-0.0068,0.2705,927.4431,0.086673,-373.741645,-373.735025,-373.734081,-373.773596,22.944,-1266.326339689,-1272.837373073,-1279.355936565,-1185.384581288 -gdb_21336,c1nc(on1)CC#N,6.13551,1.35826,1.21971,3.5817,55.65,-0.3124,-0.0495,0.2629,917.4488,0.073381,-393.589944,-393.583438,-393.582494,-393.622005,22.109,-1183.403535375,-1189.097552041,-1195.023119528,-1109.268367097 -gdb_21337,c1c[nH]nc1CC#N,6.07103,1.29866,1.13482,4.8974,63.23,-0.2602,0.005,0.2652,983.5901,0.098096,-357.680579,-357.67377,-357.672826,-357.712766,24.32,-1376.611046439,-1383.892660875,-1391.004220372,-1289.440006195 -gdb_21338,c1conc1CC#N,6.1414,1.29789,1.13784,2.9641,59.43,-0.2822,-0.0298,0.2524,966.9001,0.0849,-377.5285,-377.521876,-377.520932,-377.560396,23.284,-1293.451043723,-1299.96019458,-1306.478758072,-1212.834962493 -gdb_21339,c1nc(no1)CC#N,6.11484,1.32274,1.20508,3.5567,55.27,-0.3172,-0.0474,0.2697,927.7537,0.073488,-393.590734,-393.584289,-393.583344,-393.622398,22.083,-1183.899267485,-1189.6315622,-1195.556502178,-1109.514978134 -gdb_21340,c1c(non1)CC#N,6.22247,1.31254,1.13815,2.4341,55.63,-0.3257,-0.065,0.2607,947.0141,0.0727,-393.549993,-393.543459,-393.542515,-393.582047,22.402,-1158.333923316,-1164.01036973,-1169.935937217,-1084.194362475 -gdb_21341,C(C#N)c1nnon1,6.1289,1.32125,1.2104,3.327,52.36,-0.3429,-0.0929,0.25,912.5936,0.060309,-409.591188,-409.584735,-409.58379,-409.623002,21.793,-1035.579985227,-1040.418079617,-1045.75002359,-967.667196193 -gdb_21342,c1cnn(c1)CC#N,6.14683,1.36451,1.18692,2.4712,64.03,-0.259,-0.001,0.2579,951.3275,0.097762,-357.66729,-357.660516,-357.659571,-357.699919,23.795,-1368.272079338,-1375.575656589,-1382.686588577,-1281.378398072 -gdb_21343,c1cn(nn1)CC#N,6.29057,1.35313,1.20312,2.9891,60.2,-0.2777,-0.0238,0.2539,930.5029,0.085655,-373.70206,-373.695456,-373.694512,-373.734047,22.872,-1241.486395924,-1248.007469452,-1254.526032944,-1160.567227847 -gdb_21344,c1ncn(n1)CC#N,5.86146,1.33688,1.2774,3.4624,59.36,-0.2844,-0.0194,0.265,918.6362,0.086482,-373.726742,-373.720166,-373.719221,-373.758815,22.538,-1256.974573062,-1263.513216842,-1270.031152825,-1176.109370759 -gdb_21345,c1nncn1CC#N,5.86534,1.30041,1.24415,5.0385,59.12,-0.2679,-0.0174,0.2505,933.4766,0.085774,-373.713727,-373.707049,-373.706105,-373.74609,22.935,-1248.807543427,-1255.282181289,-1261.800744781,-1168.124318734 -gdb_21346,c1nnnn1CC#N,6.53947,1.36906,1.19367,3.762,55.82,-0.3014,-0.039,0.2624,911.2648,0.073556,-389.740401,-389.733867,-389.732923,-389.772769,21.939,-1116.941547149,-1122.617366054,-1128.542933541,-1042.638833968 -gdb_21347,c1cnn(n1)CC#N,5.7368,1.37641,1.31188,3.4886,60.16,-0.2836,-0.0277,0.2559,906.015,0.086345,-373.709126,-373.702566,-373.701622,-373.741142,22.559,-1245.920374518,-1252.469058442,-1258.987621934,-1165.019404202 -gdb_21348,c1nnn(n1)CC#N,6.13951,1.37547,1.28421,2.9651,56.2,-0.31,-0.0504,0.2596,892.5718,0.074165,-389.745661,-389.73924,-389.738295,-389.777451,21.648,-1120.242244489,-1125.988971911,-1131.913911889,-1045.576831106 -gdb_21349,C(C#N)n1nnnn1,6.20246,1.35951,1.30624,4.1157,52.5,-0.3394,-0.0731,0.2663,875.4255,0.0612,-405.76353,-405.757139,-405.756195,-405.795551,21.089,-982.851031466,-987.727403905,-993.059975387,-914.707946629 -gdb_21350,c1c2c([nH]cn2)n[nH]1,5.51236,2.28346,1.61461,1.3887,61.35,-0.2157,-0.0033,0.2125,709.815,0.08899,-373.726304,-373.720901,-373.719957,-373.755521,21.374,-1256.69972412,-1263.974435957,-1270.492999449,-1174.042356113 -gdb_21351,c1c2c([nH]nn2)n[nH]1,5.70317,2.27446,1.626,3.5268,58.06,-0.2387,-0.0384,0.2003,691.2241,0.076723,-389.736939,-389.731729,-389.730785,-389.766056,20.322,-1114.769110991,-1121.275751812,-1127.201319299,-1038.426366051 -gdb_21352,c1c2c(n[nH]1)onn2,5.59954,2.30772,1.63421,5.1214,55.12,-0.2632,-0.0664,0.1968,676.9491,0.063012,-409.59584,-409.590584,-409.58964,-409.625042,20.007,-1038.499157095,-1044.088379758,-1049.42095124,-968.947314553 -gdb_21353,c1c2c(nc[nH]2)n[nH]1,5.51442,2.2856,1.61586,5.3453,61.48,-0.2177,-0.0046,0.2131,709.6982,0.088859,-373.724017,-373.718559,-373.717615,-373.75328,21.498,-1255.264611037,-1262.504809879,-1269.023373371,-1172.636108444 -gdb_21354,c1c2c(c[nH]1)nn[nH]2,5.60739,2.20218,1.5812,5.2913,62.74,-0.2005,-0.0192,0.1814,720.4594,0.087897,-373.696899,-373.691343,-373.690399,-373.726225,22.04,-1238.247821975,-1245.426524935,-1251.945088427,-1155.658852449 -gdb_21355,c1c2c(c[nH]1)onn2,5.52632,2.23301,1.59038,5.6282,59.48,-0.2225,-0.0476,0.1748,705.1751,0.07459,-393.557623,-393.552206,-393.551262,-393.586874,21.318,-1163.121816986,-1169.499190953,-1175.42475844,-1087.223348418 -gdb_21356,c1c2c(n[nH]1)nno2,5.56776,2.3055,1.63039,4.7699,55.46,-0.2536,-0.0695,0.1841,678.1247,0.062881,-409.593405,-409.588115,-409.587171,-409.622637,20.114,-1036.97117268,-1042.539060037,-1047.871631519,-967.438155408 -gdb_21357,c1c[nH]c2c1[nH]nc2,5.46592,2.17714,1.55698,2.6588,65.47,-0.2014,0.0129,0.2143,744.0731,0.100352,-357.670079,-357.664327,-357.663383,-357.69956,22.859,-1370.022201939,-1377.9670933881,-1385.078652885,-1281.153122341 -gdb_21358,c1c[nH]c2c1onc2,5.48549,2.20725,1.57393,4.8924,61.99,-0.22,-0.0135,0.2065,726.0851,0.087396,-377.520764,-377.515322,-377.514378,-377.550081,21.485,-1288.596634099,-1295.8475005941,-1302.366064086,-1206.362207158 -gdb_21359,c1c[nH]c2c1[nH]nn2,5.53718,2.24942,1.5996,3.9131,61.84,-0.2179,-0.0099,0.2079,715.3371,0.088264,-373.706664,-373.701168,-373.700224,-373.735963,21.713,-1244.37544736,-1251.59180086,-1258.110364352,-1161.7695350911 -gdb_21360,c1c[nH]c2c1onn2,5.4827,2.28094,1.61081,5.0884,59.04,-0.2352,-0.0424,0.1928,699.5824,0.074644,-393.56253,-393.557075,-393.556131,-393.591841,21.191,-1166.201003649,-1172.554532274,-1178.480099761,-1090.340185621 -gdb_21361,c1c[nH]c2c1cn[nH]2,5.46798,2.17531,1.55621,3.8066,64.65,-0.1989,0.0257,0.2246,744.8473,0.099762,-357.665928,-357.659906,-357.658962,-357.695713,23.32,-1367.41741208,-1375.192876099,-1382.304435596,-1278.739095218 -gdb_21362,c1c[nH]c2c1nn[nH]2,5.52303,2.23934,1.59332,5.9818,61.27,-0.2142,0.0001,0.2143,717.6804,0.087591,-373.698851,-373.693119,-373.692175,-373.728371,22.26,-1239.472719543,-1246.5409809191,-1253.059544411,-1157.005486763 -gdb_21363,c1c[nH]c2c1cno2,5.48716,2.21161,1.57629,3.6123,60.96,-0.217,-0.0003,0.2166,725.9104,0.087163,-377.520646,-377.515168,-377.514224,-377.549981,21.658,-1288.522588037,-1295.7508642081,-1302.2694277,-1206.299456258 -gdb_21364,N1C=CC2=C1ON=N2,3.81987,2.02164,1.32199,4.0274,66.42,-0.2015,-0.0678,0.1337,822.0205,0.073112,-393.601837,-393.595327,-393.594383,-393.632626,23.759,-1190.866499912,-1196.558006542,-1202.483574029,-1115.933140186 -gdb_21365,c1cn2cnnc2[nH]1,5.60904,2.32372,1.64304,6.0599,60.27,-0.2147,0.0049,0.2196,701.875,0.087729,-373.719115,-373.713605,-373.712661,-373.748474,21.496,-1252.188561919,-1259.396130293,-1265.914693785,-1169.62030019 -gdb_21366,c1cn2c([nH]1)ncn2,5.54745,2.39148,1.67108,4.256,60.2,-0.2246,0.0124,0.237,694.1774,0.08858,-373.732806,-373.727447,-373.726503,-373.762037,20.94,-1260.779787638,-1268.082109871,-1274.600673363,-1178.131204757 -gdb_21367,c1cn2c([nH]1)nnn2,5.71102,2.37621,1.67803,6.9887,56.62,-0.2434,-0.016,0.2275,677.707,0.075763,-389.744309,-389.739047,-389.738103,-389.773489,20.266,-1119.393852321,-1125.867862674,-1131.793430161,-1043.090640448 -gdb_21368,c1c2c([nH]n1)nc[nH]2,5.5943,2.24716,1.60318,3.0211,60.96,-0.2197,-0.0013,0.2184,713.1172,0.089197,-373.727769,-373.722354,-373.72141,-373.757031,21.241,-1257.619024805,-1264.886206534,-1271.404770026,-1174.989894703 -gdb_21369,c1[nH]c2c(n1)[nH]nn2,5.6628,2.3173,1.64439,2.9972,57.25,-0.2359,-0.0239,0.212,685.7505,0.076981,-389.760779,-389.755583,-389.754639,-389.789897,20.159,-1129.728925551,-1136.244351498,-1142.169918985,-1053.38680812 -gdb_21370,c1[nH]c2c(n1)onn2,5.61066,2.35262,1.65758,5.3802,54.42,-0.2517,-0.0567,0.195,670.141,0.06318,-409.614632,-409.609409,-409.608465,-409.64381,19.827,-1050.291306223,-1055.901236683,-1061.233808165,-980.724403465 -gdb_21371,c1c2c([nH]cn2)[nH]n1,5.58004,2.23738,1.59703,5.0688,60.61,-0.218,0.0107,0.2287,715.3793,0.088518,-373.720124,-373.71446,-373.713515,-373.749627,21.779,-1252.8217185,-1259.932650488,-1266.450586471,-1170.343818067 -gdb_21372,c1[nH]c2c(n1)nn[nH]2,5.64401,2.31053,1.6394,7.3658,57.23,-0.2329,-0.0141,0.2188,687.7787,0.076206,-389.752611,-389.747197,-389.746253,-389.781903,20.787,-1124.603432039,-1130.982061024,-1136.907628511,-1048.370501174 -gdb_21373,c1c2c([nH]cn2)no1,5.5509,2.27952,1.61593,2.8529,57.61,-0.2353,-0.0348,0.2005,696.2541,0.075762,-393.573283,-393.568098,-393.567154,-393.602404,20.246,-1172.948607926,-1179.471563981,-1185.397131468,-1096.968563188 -gdb_21374,c1[nH]c2c(n1)n[nH]n2,5.60572,2.3605,1.66105,3.5133,57.16,-0.2449,-0.0281,0.2168,681.0558,0.077373,-389.764117,-389.758908,-389.757964,-389.793225,20.126,-1131.823550593,-1138.330818923,-1144.25638641,-1055.475158072 -gdb_21375,c1c2c(nc[nH]2)no1,5.55927,2.28169,1.61773,6.3662,57.62,-0.2365,-0.037,0.1995,695.9636,0.075647,-393.570228,-393.564977,-393.564033,-393.599408,20.372,-1171.031567931,-1177.513108392,-1183.438675879,-1095.088546224 -gdb_21376,c1[nH]c2c(n1)non2,5.55601,2.36018,1.6565,5.7129,53.8,-0.2738,-0.0676,0.2062,670.5099,0.063527,-409.594958,-409.589907,-409.588962,-409.623997,19.402,-1037.945694157,-1043.663556165,-1048.995500138,-968.291567648 -gdb_21377,c1cn2c(n1)[nH]cn2,5.54234,2.38776,1.6688,2.9309,60.57,-0.213,0.0031,0.216,694.9952,0.088427,-373.726007,-373.720669,-373.719725,-373.755213,20.968,-1256.513353947,-1263.828853869,-1270.347417361,-1173.849083341 -gdb_21378,c1[nH]c2nncn2n1,5.72058,2.37801,1.67975,5.3603,56.27,-0.24,-0.0172,0.2228,676.2929,0.076398,-389.755798,-389.750605,-389.749661,-389.784946,19.943,-1126.603303222,-1133.120611696,-1139.046179183,-1050.280011061 -gdb_21379,c1[nH]c2ncnn2n1,5.67019,2.45435,1.71291,4.7734,56.14,-0.2537,-0.0105,0.2431,667.831,0.077156,-389.768221,-389.763148,-389.762204,-389.797278,19.432,-1134.398847529,-1140.991457083,-1146.91702457,-1058.018452049 -gdb_21380,c1[nH]c2nnnn2n1,5.83027,2.43828,1.71926,7.1018,52.61,-0.2753,-0.0364,0.2389,651.9191,0.064224,-405.777661,-405.772665,-405.771721,-405.806683,18.837,-991.718361145,-997.470108639,-1002.802680121,-921.693376817 -gdb_21381,c1nc2c(o1)n[nH]n2,5.69018,2.39912,1.68759,1.0849,52.81,-0.2655,-0.0463,0.2193,660.826,0.064901,-409.628674,-409.623779,-409.622835,-409.657618,18.611,-1059.102787601,-1064.918541013,-1070.251112495,-989.389047737 -gdb_21382,c1coc2c1[nH]nc2,5.54143,2.21343,1.58166,2.5751,61.23,-0.2193,-0.0066,0.2127,722.6689,0.088099,-377.535303,-377.529972,-377.529028,-377.564535,21.066,-1297.71998745,-1305.040507444,-1311.559070936,-1215.432222244 -gdb_21383,c1c2c(cn[nH]2)[nH]n1,5.70091,2.17039,1.57194,0.0005,60.98,-0.2261,-0.0129,0.2132,722.5761,0.089037,-373.705404,-373.699893,-373.698948,-373.734759,21.439,-1243.58478602,-1250.791726885,-1257.309662868,-1161.014014255 -gdb_21384,c1c2c(cn[nH]2)on1,5.72229,2.19928,1.58869,2.9526,57.4,-0.2541,-0.0393,0.2148,705.0485,0.076037,-393.553724,-393.548529,-393.547585,-393.582908,20.069,-1160.675159395,-1167.19184036,-1173.117407847,-1084.734647724 -gdb_21385,c1c2c([nH]n1)nco2,5.66967,2.27996,1.62606,0.931,56.83,-0.2381,-0.0236,0.2145,693.0054,0.076712,-393.592389,-393.587279,-393.586335,-393.621501,19.719,-1184.93779488,-1191.50781411,-1197.433381597,-1108.952102561 -gdb_21386,c1c2c([nH]n1)nno2,5.73061,2.27085,1.62637,2.412,54.41,-0.2664,-0.0688,0.1976,678.8484,0.06324,-409.59246,-409.587259,-409.586315,-409.62163,19.775,-1036.378176675,-1042.001912333,-1047.334483815,-966.806253845 -gdb_21387,c1c2cn[nH]c2[nH]n1,5.69825,2.16915,1.57109,2.3663,60.32,-0.2308,0.0013,0.2321,723.2513,0.088595,-373.703881,-373.698171,-373.697227,-373.733447,21.785,-1242.629089813,-1249.711156387,-1256.229719879,-1160.190722447 -gdb_21388,c1c2c([nH]n1)[nH]nn2,5.75836,2.23207,1.60856,4.5115,57.08,-0.25,-0.0243,0.2257,696.51,0.07628,-389.734638,-389.729179,-389.728235,-389.763987,20.81,-1113.325212782,-1119.675603862,-1125.601171349,-1037.12804993 -gdb_21389,c1coc2c1cn[nH]2,5.54799,2.21909,1.58509,1.7521,60.32,-0.2176,0.009,0.2266,722.1667,0.087807,-377.533665,-377.528259,-377.527315,-377.562959,21.284,-1296.692127708,-1303.965584527,-1310.484148019,-1214.44326806 -gdb_21390,c1cn2cn[nH]c2n1,5.63447,2.33202,1.64937,1.8035,60.56,-0.2122,-0.001,0.2113,699.8823,0.088352,-373.725805,-373.720385,-373.719441,-373.755095,21.1,-1256.386597129,-1263.650641313,-1270.169204805,-1173.775037279 -gdb_21391,c1n[nH]c2n1cnn2,5.8327,2.32017,1.65989,3.951,56.25,-0.2344,-0.0237,0.2108,681.1339,0.076194,-389.754143,-389.748837,-389.747893,-389.783411,20.161,-1125.564775827,-1132.011175784,-1137.936743271,-1049.316784746 -gdb_21392,c1nc2[nH]ncn2n1,5.75921,2.39051,1.68932,1.6957,56.18,-0.2479,-0.015,0.2329,673.2954,0.077172,-389.769144,-389.764024,-389.76308,-389.79825,19.502,-1134.978038336,-1141.541154967,-1147.466722454,-1058.628390797 -gdb_21393,c1n[nH]c2n1nnn2,5.94156,2.37038,1.6944,4.4321,52.61,-0.2675,-0.0446,0.2229,657.6001,0.064126,-405.777157,-405.772088,-405.771144,-405.806252,18.991,-991.402096609,-997.108035946,-1002.440607428,-921.422920438 -gdb_21394,c12c(nn[nH]1)nn[nH]2,5.82582,2.30367,1.65087,6.5394,53.85,-0.2664,-0.0481,0.2183,669.4452,0.063813,-405.764528,-405.759283,-405.758339,-405.793707,19.907,-983.477285448,-989.072783201,-994.405354683,-913.550820033 -gdb_21395,c1cn2c(n1)[nH]nn2,5.71768,2.3849,1.68293,0.6669,57.44,-0.2326,-0.0358,0.1968,676.3168,0.076037,-389.740844,-389.735657,-389.734713,-389.769962,20.023,-1117.219533636,-1123.740607164,-1129.666174651,-1040.877416205 -gdb_21396,c1nnc2n1nn[nH]2,5.91908,2.36995,1.69235,2.5774,53.07,-0.2594,-0.0583,0.2011,658.3069,0.063788,-405.766982,-405.761896,-405.760952,-405.796082,19.148,-985.017192534,-990.712464218,-996.0450357,-915.041153908 -gdb_21397,c1nc2[nH]nnn2n1,5.84856,2.45084,1.7271,3.0172,52.99,-0.2741,-0.0506,0.2235,649.6559,0.064656,-405.781165,-405.776232,-405.775287,-405.810142,18.544,-993.917152681,-999.708433242,-1005.040377215,-923.863930448 -gdb_21398,N=C1N=CN=NC=N1,3.75353,2.47172,1.77793,2.6405,59.84,-0.2493,-0.1302,0.119,696.9145,0.073265,-389.702476,-389.696474,-389.69553,-389.732594,22.052,-1093.143268324,-1099.152922017,-1105.078489504,-1017.428659893 -gdb_21399,N=C1NC(=N)C=NO1,3.95306,2.05981,1.35419,2.016,62.5,-0.2577,-0.0746,0.183,823.6523,0.085494,-410.823556,-410.817126,-410.816182,-410.854434,23.98,-1181.050376625,-1187.68000921,-1194.198572702,-1099.179277395 -gdb_21400,N=C1NC(=N)N=NO1,4.11648,2.06057,1.37319,0.4344,59.88,-0.2686,-0.1032,0.1654,801.4266,0.072382,-426.85905,-426.852461,-426.851517,-426.890329,23.888,-1054.719009727,-1060.359688128,-1066.285255615,-979.476915573 -gdb_21401,N=C1NC(=NO1)C#C,7.20131,1.38559,1.16201,3.6485,63.25,-0.2326,-0.0517,0.1809,931.8065,0.071917,-393.535287,-393.528521,-393.527576,-393.566227,24.97,-1149.105775962,-1154.636640288,-1160.561580266,-1074.267170095 -gdb_21402,N=C1NC(=NO1)C#N,7.21548,1.39178,1.16673,1.8013,57.47,-0.2568,-0.08,0.1768,905.9751,0.06132,-409.631512,-409.62507,-409.624126,-409.662279,23.081,-1060.883658143,-1065.728655132,-1071.061226614,-992.313867186 -gdb_21403,N=C1NC(=O)C=NO1,3.96449,2.06241,1.35665,0.4888,56.64,-0.2741,-0.0856,0.1885,805.0577,0.073172,-430.722352,-430.716084,-430.71514,-430.753099,23.001,-1129.814894284,-1135.657630583,-1141.58319807,-1054.599155508 -gdb_21404,N=C1NC(=O)N=NO1,4.06057,2.06063,1.36694,1.3691,54.21,-0.2863,-0.114,0.1723,787.8436,0.059717,-446.755759,-446.749156,-446.748212,-446.787098,23.285,-1002.173916103,-1006.917256634,-1012.249828116,-933.707036622 -gdb_21405,N=C1NC(=O)NN=C1,3.93016,2.05448,1.34919,2.3076,60.79,-0.2539,-0.0624,0.1915,820.6481,0.087208,-410.883197,-410.876928,-410.875984,-410.91377,23.509,-1218.475640894,-1225.206302428,-1231.72486592,-1136.413151419 -gdb_21406,N=C1NC(=O)NN=N1,4.11162,2.07036,1.37699,1.0489,57.31,-0.273,-0.0862,0.1867,793.8778,0.074512,-426.909328,-426.903066,-426.902122,-426.940189,22.82,-1086.268907229,-1092.114781073,-1098.04034856,-1010.764514313 -gdb_21407,N=C1NC(=O)ON=C1,3.97536,2.06692,1.35988,3.5832,56.77,-0.2862,-0.083,0.2032,804.1846,0.073601,-430.728052,-430.721874,-430.72093,-430.758657,22.735,-1133.391695584,-1139.290907693,-1145.21647518,-1058.08685053 -gdb_21408,N=C1NC(=O)ON=N1,4.14372,2.06569,1.37849,2.4237,54.01,-0.2997,-0.1124,0.1872,782.1313,0.060418,-446.762348,-446.755988,-446.755043,-446.793388,22.687,-1006.308572904,-1011.204398122,-1016.536342095,-937.654068232 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-gdb_21453,c1nc(on1)NC=N,6.13458,1.5458,1.23468,4.246,60.27,-0.2479,-0.0263,0.2215,894.7681,0.085999,-410.838563,-410.83198,-410.831036,-410.869964,23.166,-1190.467404188,-1197.001027896,-1203.519591388,-1108.924492165 -gdb_21454,c1c[nH]nc1NC=N,5.92279,1.45509,1.16811,1.265,67.34,-0.2036,0.0171,0.2207,958.8304,0.110728,-374.92573,-374.918845,-374.917901,-374.957066,25.587,-1381.49871404,-1389.620563027,-1397.325118529,-1286.800075832 -gdb_21455,c1[nH]nc(n1)NC=N,6.17555,1.4731,1.18939,1.7956,63.25,-0.2166,0.0079,0.2244,935.3776,0.098978,-390.983282,-390.976499,-390.975555,-391.014862,24.342,-1269.008940664,-1276.305615316,-1283.417174813,-1180.840788619 -gdb_21456,c1c(n[nH]n1)NC=N,6.00177,1.48313,1.18925,2.772,62.94,-0.2197,-0.0034,0.2163,928.6425,0.099249,-390.966483,-390.959784,-390.958839,-390.997704,24.321,-1258.467416973,-1265.816802381,-1272.927734369,-1170.073989197 -gdb_21457,C(=N)Nc1n[nH]nn1,6.30241,1.48057,1.19892,4.1285,59.75,-0.2352,-0.0248,0.2104,913.683,0.086606,-406.997871,-406.991156,-406.990212,-407.02994,23.399,-1129.559498121,-1136.009663132,-1142.528226624,-1048.075571944 -gdb_21458,c1conc1NC=N,5.99294,1.45434,1.17033,2.2797,63.11,-0.2316,-0.0117,0.2198,941.8885,0.097733,-394.776004,-394.769362,-394.768418,-394.807251,24.297,-1299.815240001,-1307.201020931,-1314.312580428,-1211.798317625 -gdb_21459,c1nc(no1)NC=N,6.24485,1.48116,1.1972,3.4125,59.19,-0.2434,-0.0234,0.22,916.1295,0.085827,-410.835501,-410.828917,-410.827973,-410.866816,23.309,-1188.54597163,-1195.078967829,-1201.597531321,-1106.949093833 -gdb_21460,c1c(non1)NC=N,5.96304,1.48615,1.18965,4.9053,59.2,-0.2488,-0.0416,0.2072,914.1899,0.085554,-410.799378,-410.792859,-410.791915,-410.830552,23.431,-1165.878464023,-1172.452248307,-1178.970811799,-1084.193107457 -gdb_21461,C(=N)Nc1nnon1,6.38673,1.47909,1.20096,4.7118,55.99,-0.2611,-0.0667,0.1944,898.2312,0.072809,-426.837224,-426.830677,-426.829732,-426.868581,22.859,-1041.022998293,-1046.690032072,-1052.61497205,-965.829849841 -gdb_21462,N=COC1=CC=NN1,7.99617,1.21192,1.0695,2.191,62.96,-0.2376,-0.0051,0.2325,1026.7422,0.097423,-394.787899,-394.781054,-394.78011,-394.819661,24.403,-1307.279459556,-1314.537856159,-1321.649415656,-1219.585704315 -gdb_21463,N=COC1=CC=NO1,8.02703,1.27338,1.10176,0.8459,60.97,-0.2487,-0.0254,0.2233,987.3069,0.084125,-414.641065,-414.634297,-414.633353,-414.673303,23.434,-1227.4107415451,-1233.828903597,-1240.347467089,-1146.753244721 -gdb_21464,N=COC1=CN=NO1,9.70052,0.96401,0.87687,0.8565,63.65,-0.2604,-0.0806,0.1797,1177.0628,0.070114,-430.719375,-430.711636,-430.710692,-430.752268,25.699,-1127.946799991,-1132.866470551,-1138.792038038,-1054.0776955291 -gdb_21465,N=COC1=CNN=C1,7.78532,1.19465,1.06107,2.8366,62.66,-0.2373,0.0048,0.2421,1034.5556,0.097482,-394.784066,-394.777225,-394.776281,-394.81593,24.367,-1304.874217559,-1312.135124198,-1319.246683695,-1217.244468236 -gdb_21466,N=COC1=CNN=N1,8.27785,1.24431,1.08171,3.2421,59.72,-0.2427,-0.0179,0.2248,997.4713,0.085371,-410.826177,-410.819368,-410.818423,-410.860838,23.354,-1182.695077714,-1189.086884388,-1195.604820371,-1103.197845031 -gdb_21467,N=COC1=CON=C1,7.93077,1.18923,1.05472,2.6,58.91,-0.258,-0.0277,0.2303,1022.8925,0.084158,-414.631029,-414.624376,-414.623431,-414.662769,23.342,-1221.113061221,-1227.603386808,-1234.121322791,-1140.143064915 -gdb_21468,N=COC1=CON=N1,8.24274,1.23808,1.08359,1.2604,56.19,-0.2631,-0.057,0.2061,983.4157,0.071752,-430.676628,-430.669994,-430.66905,-430.708584,22.729,-1101.122672768,-1106.735740773,-1112.66130826,-1026.665592373 -gdb_21469,N=COC1=NC=NO1,8.38432,1.30562,1.12971,1.9834,55.94,-0.2806,-0.0398,0.2407,952.2012,0.072696,-430.705077,-430.698457,-430.697513,-430.737769,22.171,-1118.974676309,-1124.59652944,-1130.522096927,-1044.979442538 -gdb_21470,N=COC1=NNC=C1,7.90756,1.24753,1.08295,4.5342,63.11,-0.2353,0.0038,0.2391,1015.5345,0.097488,-394.793283,-394.786392,-394.785448,-394.825177,24.512,-1310.657968012,-1317.887499201,-1324.999058698,-1223.047043959 -gdb_21471,N=COC1=NNC=N1,8.21766,1.28138,1.11324,5.4837,58.66,-0.2524,-0.0103,0.242,978.2787,0.086132,-410.854897,-410.848251,-410.847307,-410.886648,23.069,-1200.717136194,-1207.211226835,-1213.729790327,-1119.393852321 -gdb_21472,N=COC1=NNN=C1,8.34667,1.23962,1.08391,2.8862,59.03,-0.2519,-0.0205,0.2314,996.5791,0.085947,-410.831592,-410.824865,-410.82392,-410.863533,23.235,-1186.093038949,-1192.536301361,-1199.054237344,-1104.888981786 -gdb_21473,N=COC1=NNN=N1,8.5733,1.28025,1.11391,2.3391,55.27,-0.2723,-0.0428,0.2296,959.8762,0.0739,-426.870571,-426.864033,-426.863089,-426.902635,22.047,-1061.948540916,-1067.621222276,-1073.546789763,-987.199041327 -gdb_21474,N=COC1=NOC=C1,8.09442,1.24383,1.08022,2.0192,59.39,-0.2663,-0.0257,0.2407,1001.563,0.084348,-414.641774,-414.635074,-414.63413,-414.67379,23.316,-1227.855645426,-1234.31647809,-1240.835041582,-1147.058841604 -gdb_21475,N=COC1=NOC=N1,8.42396,1.27507,1.10999,2.4168,54.95,-0.2813,-0.0419,0.2394,965.2928,0.07293,-430.70484,-430.698338,-430.697394,-430.736682,22.031,-1118.825956676,-1124.521855869,-1130.447423356,-1044.297340255 -gdb_21476,N=COC1=NON=C1,8.45004,1.23097,1.07445,1.2087,55.7,-0.2834,-0.059,0.2244,988.5115,0.072037,-430.662493,-430.65584,-430.654896,-430.695118,22.478,-1092.252833053,-1097.853978387,-1103.779545874,-1018.215556179 -gdb_21477,N=COC1=NON=N1,8.64802,1.26383,1.1046,2.8377,52.04,-0.3004,-0.0862,0.2142,953.5751,0.059687,-446.703838,-446.697327,-446.696383,-446.735896,21.722,-969.593021314,-974.394092673,-979.726664155,-901.577320804 -gdb_21478,c1cnoc1C(=N)N,5.14102,1.6585,1.25495,1.7939,63.47,-0.2435,-0.0439,0.1996,892.1263,0.097157,-394.78303,-394.776183,-394.775239,-394.8143,25.416,-1304.224118235,-1311.48125982,-1318.592819317,-1216.221628566 -gdb_21479,NC(=[NH2+])C1=CN=N[N-]1,5.13113,1.64459,1.24758,10.3832,66.62,-0.2315,-0.0501,0.1814,889.9875,0.097468,-390.960036,-390.952824,-390.95188,-390.991435,26.478,-1254.42186645,-1261.4493397411,-1268.560899238,-1166.140135276 -gdb_21480,c1c(onn1)C(=N)N,5.27356,1.64748,1.25608,4.1162,59.86,-0.2558,-0.0639,0.1919,874.6662,0.084368,-410.823334,-410.816428,-410.815484,-410.854701,25.154,-1180.911069627,-1187.242007928,-1193.76057142,-1099.346822298 -gdb_21481,c1c(nn[nH]1)C(=N)N,5.17101,1.64152,1.24725,1.1871,62.26,-0.2319,-0.0114,0.2205,892.9272,0.098527,-390.972628,-390.965864,-390.964919,-391.003692,25.239,-1262.323459778,-1269.632057101,-1276.742989089,-1173.831513089 -gdb_21482,c1c(con1)C(=N)N,5.11128,1.55617,1.20289,4.7247,62.03,-0.25,-0.0296,0.2203,920.7738,0.097449,-394.778933,-394.772177,-394.771233,-394.810224,25.081,-1301.653213862,-1308.967458766,-1316.079018263,-1213.663901882 -gdb_21483,c1c(nno1)C(=N)N,5.18542,1.61357,1.23272,0.8474,58.25,-0.2433,-0.0588,0.1845,885.8219,0.084646,-410.82277,-410.815935,-410.814991,-410.854254,24.976,-1180.557154551,-1186.932645991,-1193.451209483,-1099.066325775 -gdb_21484,NC(=[NH2+])C1=NC=N[N-]1,5.07996,1.73507,1.29395,8.2732,66.84,-0.2219,-0.045,0.177,865.8633,0.098227,-390.989717,-390.982503,-390.981559,-391.021238,26.036,-1273.046961079,-1280.073179352,-1287.184738849,-1184.841786003 -gdb_21485,c1nc(on1)C(=N)N,5.25134,1.70932,1.29132,4.1142,58.59,-0.2579,-0.0591,0.1988,859.7527,0.085649,-410.843598,-410.836931,-410.835987,-410.874752,24.203,-1193.626912003,-1200.107824955,-1206.626388447,-1111.929005257 -gdb_21486,c1[nH]nc(n1)C(=N)N,5.16381,1.68833,1.27504,3.634,61.83,-0.2288,-0.0154,0.2135,880.8967,0.099029,-390.991615,-390.984918,-390.983974,-391.022712,24.961,-1274.237973161,-1281.588613587,-1288.700173084,-1185.766734269 -gdb_21487,c1c(n[nH]n1)C(=N)N,5.21899,1.61978,1.23842,2.8286,61.39,-0.2335,-0.0297,0.2038,895.8695,0.099147,-390.974725,-390.967926,-390.966982,-391.006195,25.061,-1263.639346151,-1270.925980659,-1278.037540156,-1175.402168116 -gdb_21488,c1(n[nH]nn1)C(=N)N,5.28872,1.68988,1.28268,1.1237,58.09,-0.2443,-0.0397,0.2046,861.3532,0.086707,-407.009417,-407.002806,-407.001862,-407.040507,24.083,-1136.804717035,-1143.320142982,-1149.838706474,-1054.706459547 -gdb_21489,c1conc1C(=N)N,5.14024,1.61554,1.23355,2.1607,61.44,-0.2381,-0.0397,0.1984,901.6794,0.097345,-394.782318,-394.775483,-394.774539,-394.813879,25.368,-1303.777331827,-1311.04200352,-1318.153563017,-1215.957447277 -gdb_21490,c1nc(no1)C(=N)N,5.23063,1.6792,1.27348,4.1585,57.62,-0.2462,-0.0477,0.1985,867.7654,0.085587,-410.840554,-410.833918,-410.832974,-410.87175,24.213,-1191.716774607,-1198.217140338,-1204.73570383,-1110.045223239 -gdb_21491,c1c(non1)C(=N)N,5.22802,1.61145,1.23362,0.9433,57.9,-0.2524,-0.0685,0.1839,885.6332,0.08507,-410.804788,-410.798016,-410.797072,-410.836353,24.586,-1169.273287713,-1175.68831222,-1182.206875712,-1087.833287166 -gdb_21492,c1(nnon1)C(=N)N,5.27601,1.67201,1.27045,2.1111,54.66,-0.2601,-0.0909,0.1692,852.5959,0.072729,-426.847783,-426.841125,-426.840181,-426.878966,23.915,-1047.648865824,-1053.246246104,-1059.171813591,-972.346530806 -gdb_21493,C(=N)(N)n1nnnn1,5.37728,1.80158,1.35087,3.2496,54.16,-0.2773,-0.0818,0.1956,810.2338,0.073172,-423.029459,-423.022884,-423.02194,-423.060564,23.398,-1000.777081069,-1006.425917087,-1012.351484574,-925.065610183 -gdb_21494,c1cn[nH]c1C(=O)N,5.19021,1.58613,1.23606,2.9748,61.89,-0.2544,-0.035,0.2194,902.4177,0.098614,-394.833051,-394.826323,-394.825379,-394.864218,24.917,-1335.612745924,-1342.94456108,-1350.056120577,-1247.545622828 -gdb_21495,c1cnoc1C(=O)N,5.26323,1.64022,1.25052,0.855,58.13,-0.2687,-0.0545,0.2142,876.8342,0.084852,-414.687288,-414.68043,-414.679486,-414.718712,24.519,-1256.4160900521,-1262.777776294,-1269.296339786,-1175.247800902 -gdb_21496,c1c(onn1)C(=O)N,5.40626,1.62746,1.2509,2.8216,54.55,-0.2819,-0.0754,0.2065,860.0396,0.072198,-430.726572,-430.719736,-430.718792,-430.758,24.135,-1132.462982264,-1137.949293451,-1143.874860938,-1057.674577117 -gdb_21497,c1c(cn[nH]1)C(=O)N,5.22536,1.55086,1.19831,1.7138,60.74,-0.2465,-0.0095,0.237,917.6438,0.098477,-394.836608,-394.829719,-394.828774,-394.8681,25.245,-1337.844795437,-1345.075581644,-1352.186513632,-1249.981612766 -gdb_21498,c1c(con1)C(=O)N,5.24777,1.54117,1.1982,4.2061,56.83,-0.2663,-0.0409,0.2254,905.361,0.085041,-414.682896,-414.676145,-414.675201,-414.714405,24.337,-1253.6600705241,-1260.088900229,-1266.607463721,-1172.545119639 -gdb_21499,c1c(nno1)C(=O)N,5.26732,1.61721,1.23732,1.2406,53.76,-0.2699,-0.0578,0.2121,867.2124,0.072345,-430.729561,-430.722767,-430.721823,-430.760861,24.07,-1134.338606665,-1139.85127323,-1145.776840717,-1059.469880366 -gdb_21500,c1nc(on1)C(=O)N,5.38916,1.68924,1.28611,4.1427,53.25,-0.2798,-0.0698,0.21,845.4789,0.07341,-430.746293,-430.739665,-430.73872,-430.777603,23.26,-1144.838087253,-1150.454920312,-1156.37986029,-1069.975636044 -gdb_21501,c1c[nH]nc1C(=O)N,5.16763,1.62683,1.23731,4.3567,60.87,-0.2437,-0.014,0.2297,896.9774,0.098118,-394.840773,-394.833701,-394.832756,-394.872438,25.554,-1340.458370422,-1347.574322482,-1354.68525447,-1252.703746808 -gdb_21502,c1c(n[nH]n1)C(=O)N,5.31921,1.62187,1.2429,3.6699,56.71,-0.258,-0.0338,0.2242,877.5158,0.086652,-410.880319,-410.873457,-410.872513,-410.911783,24.276,-1216.669669992,-1223.028218689,-1229.546782181,-1135.166291036 -gdb_21503,c1conc1C(=O)N,5.23991,1.61822,1.23639,1.2519,56.69,-0.2637,-0.0443,0.2195,883.5053,0.084959,-414.687636,-414.680819,-414.679875,-414.719067,24.486,-1256.634463184,-1263.021877295,-1269.540440787,-1175.470566597 -gdb_21504,c1nc(no1)C(=O)N,5.3675,1.65886,1.26722,2.8504,52.41,-0.2691,-0.0582,0.2109,853.8561,0.073218,-430.744395,-430.737672,-430.736728,-430.776036,23.418,-1143.647075171,-1149.204294875,-1155.129862362,-1068.992329441 -gdb_21505,c1c(non1)C(=O)N,5.32554,1.61254,1.23776,2.3574,53.03,-0.2801,-0.0717,0.2084,867.6568,0.072788,-430.710071,-430.703379,-430.702435,-430.74142,23.615,-1122.108456255,-1127.685128738,-1133.610696225,-1047.270477897 -gdb_21506,c1(nnon1)C(=O)N,5.38989,1.65731,1.26755,3.882,49.65,-0.2867,-0.0934,0.1933,839.7608,0.059976,-446.74653,-446.739811,-446.738866,-446.778053,23.253,-996.382635542,-1001.053185029,-1006.385129002,-928.031217717 -gdb_21507,c1cnn(c1)C(=O)N,5.13792,1.76957,1.31624,1.7786,61.35,-0.2571,-0.0208,0.2363,854.7929,0.09793,-394.845381,-394.838574,-394.83763,-394.876643,24.847,-1343.349931894,-1350.632173839,-1357.743733336,-1255.342422153 -gdb_21508,c1cn(nn1)C(=O)N,5.28769,1.7641,1.32278,1.1534,56.96,-0.2737,-0.043,0.2307,835.586,0.085755,-410.877814,-410.871173,-410.870228,-410.908923,23.941,-1215.097759947,-1221.594988133,-1228.112924116,-1133.371615296 -gdb_21509,c1ncn(n1)C(=O)N,5.29682,1.76635,1.32463,2.8587,56.46,-0.2821,-0.0362,0.2459,833.7777,0.086565,-410.904105,-410.897503,-410.896559,-410.93518,23.597,-1231.595599066,-1238.117300103,-1244.635863595,-1149.848119109 -gdb_21510,c1nncn1C(=O)N,5.3196,1.68629,1.28941,5.528,55.97,-0.2679,-0.0383,0.2296,852.0498,0.085969,-410.884933,-410.878307,-410.877363,-410.916156,23.905,-1219.564996518,-1226.071637339,-1232.590200831,-1137.910387893 -gdb_21511,c1nnnn1C(=O)N,5.39734,1.75935,1.32685,3.8447,52.63,-0.298,-0.0585,0.2395,818.0904,0.073674,-426.91621,-426.90969,-426.908746,-426.947254,23.02,-1090.587424167,-1096.271400689,-1102.196968176,-1015.197865398 -gdb_21512,c1cnn(n1)C(=O)N,5.24034,1.80706,1.3437,3.7806,57.85,-0.2826,-0.0418,0.2408,829.224,0.085981,-410.878246,-410.871528,-410.870584,-410.909643,23.848,-1215.368843835,-1221.817753828,-1228.33631732,-1133.823421776 -gdb_21513,c1nnn(n1)C(=O)N,5.39898,1.79903,1.34939,2.2919,53.36,-0.2944,-0.0644,0.2299,810.8802,0.073841,-426.913885,-426.907332,-426.906388,-426.945111,22.932,-1089.128465742,-1094.791734467,-1100.717301954,-1013.853113611 -gdb_21514,C(=O)(N)n1nnnn1,5.50278,1.78973,1.35049,4.9426,49.57,-0.3148,-0.0844,0.2303,796.0292,0.060895,-442.931781,-442.925301,-442.924357,-442.96296,22.373,-951.754195462,-956.574092091,-961.906663573,-882.826724375 -gdb_21515,C#Cc1cn[nH]c1N,3.72144,1.90875,1.26413,3.3775,69.47,-0.2042,0.0185,0.2227,887.4461,0.096973,-357.633152,-357.625856,-357.624912,-357.66438,27.447,-1346.850177096,-1353.826194649,-1360.937754146,-1259.077355721 -gdb_21516,c1c(c([nH]n1)N)C#N,3.71146,1.9348,1.27376,5.1793,63.36,-0.2311,-0.0011,0.23,861.0743,0.086911,-373.740541,-373.733682,-373.732737,-373.771558,25.157,-1265.633569753,-1271.994628486,-1278.512564469,-1184.105717946 -gdb_21517,C#Cc1cnoc1N,3.79983,1.90141,1.2683,3.3907,66.09,-0.2135,0.0003,0.2138,872.6626,0.083714,-377.489699,-377.48263,-377.481686,-377.520749,26.581,-1269.103067014,-1275.332976366,-1281.851539858,-1187.95611317 -gdb_21518,c1c(c(on1)N)C#N,3.79089,1.92658,1.27803,3.2225,60.14,-0.2428,-0.0186,0.2242,846.2325,0.073519,-393.595609,-393.588906,-393.587962,-393.626505,24.411,-1186.95837386,-1192.528771253,-1198.45433874,-1112.092157597 -gdb_21519,c1c(c([nH]n1)N)C=O,3.49468,1.88141,1.22462,5.9431,64,-0.2283,-0.0285,0.1997,900.4481,0.097315,-394.811876,-394.804731,-394.803786,-394.843206,26.021,-1322.325242849,-1329.395386752,-1336.50631874,-1234.36040372 -gdb_21520,c1c(c(on1)N)C=O,3.61728,1.86282,1.23025,4.6408,60.64,-0.2413,-0.0397,0.2016,884.3048,0.084028,-414.669025,-414.662072,-414.661128,-414.7002,25.191,-1244.955893185,-1251.257966072,-1257.776529564,-1163.631354294 -gdb_21521,NC1=C(C=O)N=NO1,2.99104,1.86287,1.15115,3.2829,60.04,-0.2624,-0.0805,0.1819,925.5421,0.07016,-430.737425,-430.729433,-430.728489,-430.770362,26.976,-1139.273337441,-1144.034248224,-1149.9598157111,-1065.431843375 -gdb_21522,c1c(c([nH]n1)N)CO,3.56302,1.83655,1.2745,2.5225,63.54,-0.2007,0.0355,0.2362,911.5074,0.121612,-395.991304,-395.983793,-395.982849,-396.022967,28.107,-1434.575307787,-1443.192888884,-1451.490440391,-1333.448467383 -gdb_21523,c1c(c(on1)N)CO,3.67894,1.84651,1.26965,2.7444,60.24,-0.212,0.0103,0.2223,895.5735,0.108189,-415.84805,-415.840671,-415.839726,-415.879737,27.305,-1356.953071996,-1364.764931537,-1372.46885953,-1262.578855941 -gdb_21524,C(c1c([nH]nn1)N)O,3.53946,1.9046,1.2978,4.445,60.07,-0.2153,0.0129,0.2282,884.2355,0.109337,-412.029119,-412.021764,-412.02082,-412.060712,27.213,-1309.700389278,-1317.526681526,-1325.231237028,-1214.906997211 -gdb_21525,C(c1c(onn1)N)O,3.55333,1.91272,1.30553,3.7915,57.71,-0.2267,-0.0183,0.2084,868.0054,0.09538,-431.894337,-431.886896,-431.885952,-431.926004,27.165,-1237.394409735,-1244.278183465,-1251.389742962,-1149.385017467 -gdb_21526,c1c(c([nH]n1)CO)N,3.2931,1.83343,1.20418,3.6311,64.28,-0.1919,0.0273,0.2193,950.6802,0.120725,-395.983516,-395.975537,-395.974593,-396.016242,28.554,-1429.688267695,-1438.01217458,-1446.309726087,-1329.228469358 -gdb_21527,C(c1c(nn[nH]1)N)O,3.52602,1.79777,1.21286,5.1609,60.51,-0.2077,0.0079,0.2156,929.8918,0.108809,-412.026623,-412.018893,-412.017949,-412.059228,27.377,-1308.134126814,-1315.725103187,-1323.429658689,-1213.975773855 -gdb_21528,c1c(c(on1)CO)N,3.44417,1.89801,1.28147,2.9722,60.49,-0.2121,-0.0099,0.2023,895.5302,0.108377,-415.838434,-415.831079,-415.830134,-415.87017,27.058,-1350.918945452,-1358.745865209,-1366.449793202,-1256.575477338 -gdb_21529,C(c1c(nno1)N)O,3.52148,1.92077,1.30015,3.5621,57.17,-0.2224,-0.0355,0.1868,870.8778,0.095868,-431.884407,-431.877105,-431.876161,-431.91617,26.489,-1231.163245365,-1238.134242846,-1245.2458023431,-1143.214093961 -gdb_21530,c1(c([nH]nc1O)N)N,3.3755,2.05021,1.28719,1.6454,60.17,-0.1973,0.047,0.2442,881.3912,0.109518,-412.04965,-412.0418,-412.040856,-412.081245,29.243,-1322.583776557,-1330.09945185,-1337.804007352,-1227.791639508 -gdb_21531,c1(c(onc1O)N)N,3.39242,2.07923,1.2994,2.4039,57.1,-0.2087,0.0277,0.2364,862.8741,0.096757,-431.90748,-431.900059,-431.899115,-431.938728,27.876,-1245.641760522,-1252.538084432,-1259.649643929,-1157.369441983 -gdb_21532,C#Cc1c([nH]nn1)N,3.71418,1.97146,1.29017,5.604,66.12,-0.2167,0.0028,0.2195,860.6454,0.084703,-373.666417,-373.659338,-373.658393,-373.697488,26.42,-1219.120092637,-1225.34309939,-1231.861035373,-1137.626126316 -gdb_21533,C(#N)c1c([nH]nn1)N,3.70874,1.99807,1.30024,7.225,60.08,-0.2461,-0.0181,0.228,834.7801,0.074412,-389.771391,-389.764697,-389.763752,-389.802265,24.334,-1136.388051059,-1141.963468524,-1147.888408502,-1061.147839432 -gdb_21534,NC1=C(N=NO1)C#C,2.44947,2.24668,1.1719,3.8542,66.79,-0.2276,-0.0706,0.1571,917.7645,0.069302,-393.555771,-393.547325,-393.546381,-393.588958,28.848,-1161.959670318,-1166.436319524,-1172.361887011,-1088.531077174 -gdb_21535,NC1=C(N=NO1)C#N,2.44191,2.28732,1.18104,1.4005,60.76,-0.2641,-0.0954,0.1687,892.622,0.059192,-409.658159,-409.650174,-409.64923,-409.691054,26.542,-1077.604890466,-1081.481641068,-1086.81421255,-1010.370438661 -gdb_21536,C#Cc1c(cn[nH]1)N,3.57947,1.95625,1.26683,2.1543,71.33,-0.1991,-0.0114,0.1877,886.8365,0.096945,-357.628388,-357.621085,-357.620141,-357.659634,27.472,-1343.86072422,-1350.83234921,-1357.943908707,-1256.099198007 -gdb_21537,c1c(c([nH]n1)C#N)N,3.57171,1.98036,1.27556,2.7811,65.09,-0.2235,-0.0338,0.1897,861.4528,0.086755,-373.732636,-373.725747,-373.724803,-373.763669,25.283,-1260.673111108,-1267.015344571,-1273.533908063,-1179.155299445 -gdb_21538,c1c(c([nH]n1)C=O)N,3.44864,1.94435,1.24477,3.5885,65.76,-0.2201,-0.0539,0.1662,890.6155,0.097583,-394.809795,-394.802748,-394.801804,-394.841013,25.817,-1321.01939662,-1328.151036405,-1335.262595902,-1232.984276483 -gdb_21539,C#Cc1c(nn[nH]1)N,3.72727,1.94674,1.28038,3.5467,67.71,-0.2117,-0.0278,0.1839,865.52,0.084986,-373.670059,-373.663032,-373.662087,-373.701084,26.319,-1221.405480415,-1227.661117636,-1234.179053619,-1139.88264868 -gdb_21540,C(#N)c1c(nn[nH]1)N,3.72253,1.96892,1.28902,1.1074,61.59,-0.2384,-0.0511,0.1873,840.1996,0.074698,-389.772759,-389.766121,-389.765177,-389.803591,24.201,-1137.246483371,-1142.85704134,-1148.782608827,-1061.979916366 -gdb_21541,C(=O)c1c(nn[nH]1)N,3.67907,1.90715,1.25734,2.8172,61.81,-0.2364,-0.0675,0.1688,869.2942,0.085555,-410.850968,-410.844136,-410.843192,-410.882046,24.734,-1198.251653333,-1204.6290273,-1211.147590792,-1116.506055903 -gdb_21542,c1(c([nH]nc1O)N)O,3.46079,2.04277,1.29021,1.0326,56.58,-0.1939,0.0378,0.2318,863.6968,0.096046,-431.923948,-431.915761,-431.914816,-431.956241,29.073,-1255.975578734,-1262.39123075,-1269.502162738,-1168.3590071 -gdb_21543,c1(c([nH]nc1O)O)N,3.39492,2.06885,1.29428,0.9644,55.69,-0.2087,0.0522,0.2609,858.8177,0.097353,-431.929307,-431.921865,-431.92092,-431.960561,27.817,-1259.338399465,-1266.221545686,-1273.332477674,-1171.06984598 -gdb_21544,C#Cc1c(cno1)N,3.58831,1.98716,1.28078,4.0659,68.27,-0.2154,-0.0367,0.1786,868.1289,0.08386,-377.476913,-377.469891,-377.468947,-377.507994,26.201,-1261.07973694,-1267.339139215,-1273.857702707,-1179.952235875 -gdb_21545,c1c(c(on1)C#N)N,3.58703,2.01029,1.28973,5.2248,61.82,-0.2429,-0.0601,0.1828,843.1489,0.073552,-393.57846,-393.571822,-393.570878,-393.609334,24.145,-1176.197222019,-1181.808407497,-1187.733974984,-1101.317200558 -gdb_21546,c1c(c(on1)C=O)N,3.46861,1.9549,1.2515,6.2517,62.33,-0.24,-0.0712,0.1688,876.3501,0.08409,-414.65234,-414.645436,-414.644492,-414.68352,24.946,-1234.48590552,-1240.818726348,-1247.33728984,-1153.164504174 -gdb_21547,C#Cc1c(nno1)N,3.74454,1.97574,1.29479,4.3073,64.97,-0.2262,-0.0579,0.1683,846.7869,0.071603,-393.52231,-393.515427,-393.514483,-393.553279,25.44,-1140.962591669,-1146.420037442,-1152.345604929,-1066.142183563 -gdb_21548,C(#N)c1c(nno1)N,3.7446,1.99707,1.30351,3.7649,58.62,-0.2549,-0.0822,0.1727,822.008,0.061179,-409.622095,-409.615566,-409.614622,-409.652874,23.477,-1054.97440589,-1059.764809596,-1065.097381078,-986.412145041 -gdb_21549,C(=O)c1c(nno1)N,3.69705,1.91704,1.26345,5.2281,58.76,-0.2525,-0.0886,0.1639,855.5094,0.071783,-430.697066,-430.690264,-430.68932,-430.728196,24.215,-1113.94770171,-1119.455348203,-1125.38091569,-1038.972298881 -gdb_21550,c1c(c2n(n1)CC2)N,4.04244,2.06699,1.39486,3.025,69.16,-0.1901,0.0367,0.2268,855.9498,0.121884,-358.81693,-358.809963,-358.809019,-358.848557,25.557,-1461.829906184,-1470.789479686,-1479.087031193,-1360.9364991281 -gdb_21551,C1Cn2c1c(nn2)N,4.30024,2.0528,1.4179,4.7079,65.4,-0.2062,0.0137,0.2198,832.1955,0.110094,-374.858463,-374.851887,-374.850943,-374.889211,24.505,-1339.288066137,-1347.603815405,-1355.308370907,-1244.220452637 -gdb_21552,NC1=CC(=N)C=NN1,3.94691,1.89434,1.28286,4.6319,71.17,-0.1979,-0.0253,0.1726,889.0803,0.110363,-374.908571,-374.90168,-374.900736,-374.939381,26.598,-1370.731287109,-1378.849371042,-1386.553926544,-1275.702579167 -gdb_21553,NC1=CC(=N)C=NO1,4.05476,1.90413,1.29686,2.7933,67.54,-0.2155,-0.0462,0.1693,868.7335,0.096789,-394.760076,-394.753316,-394.752372,-394.790849,25.847,-1289.820276649,-1297.132011517,-1304.243571014,-1201.505915007 -gdb_21554,NC1=CC(=N)N=NN1,4.1241,1.90826,1.30764,6.2463,67.64,-0.2112,-0.049,0.1622,862.1809,0.097603,-390.935539,-390.928645,-390.927701,-390.966601,26.039,-1239.049778477,-1246.27679963,-1253.388359127,-1150.55657677 -gdb_21555,NC1=CC(=N)N=NO1,2.25359,1.37394,0.90455,3.3081,59.62,-0.2449,-0.0175,0.2274,1184.4161,0.078175,-410.897537,-410.887073,-410.886129,-410.937138,31.704,-1227.474119954,-1231.572381233,-1238.090944725,-1151.076781731 -gdb_21556,NC1=CC(=N)NN=C1,3.93272,1.89662,1.28077,3.4017,70.84,-0.1965,-0.0372,0.1593,890.1869,0.110247,-374.915812,-374.909,-374.908056,-374.946484,26.691,-1375.275079778,-1383.442736922,-1391.147292424,-1280.159775594 -gdb_21557,NC1=CC(=N)NN=N1,4.15564,1.91472,1.31162,1.6512,67.37,-0.2121,-0.0579,0.1542,859.852,0.097886,-390.947071,-390.940375,-390.939431,-390.977691,25.881,-1246.286212265,-1253.6374802,-1260.749039697,-1157.51565158 -gdb_21558,NC1=CC(=N)ON=C1,4.00449,1.90143,1.29037,5.2427,67.27,-0.2171,-0.058,0.1592,872.3849,0.096585,-394.764553,-394.757763,-394.756819,-394.795364,26.025,-1292.629634442,-1299.92254404,-1307.034103537,-1204.339118142 -gdb_21559,NC1=CC(=N)ON=N1,4.21403,1.91615,1.31799,4.1494,64.11,-0.2294,-0.0827,0.1467,844.6054,0.083857,-410.801075,-410.794274,-410.79333,-410.831947,25.661,-1166.943346796,-1173.340173542,-1179.858737034,-1085.068482512 -gdb_21560,C#Cc1cc([nH]n1)N,7.25433,1.2934,1.09995,3.9683,70.35,-0.2125,0.0019,0.2144,1005.4811,0.096745,-357.628001,-357.620666,-357.619722,-357.659308,27.447,-1343.617878237,-1350.569422939,-1357.680982436,-1255.894630073 -gdb_21561,c1c(n[nH]c1N)C#N,7.26556,1.30128,1.10564,7.5481,64.18,-0.2338,-0.0218,0.212,976.8262,0.086597,-373.733948,-373.727036,-373.726092,-373.765018,25.214,-1261.496402916,-1267.824203672,-1274.342767164,-1180.001809086 -gdb_21562,C#Cc1cc(on1)N,7.64743,1.30122,1.11305,3.9574,66.61,-0.2245,-0.0223,0.2022,982.5967,0.083698,-377.483524,-377.476499,-377.475555,-377.514499,26.405,-1265.228198939,-1271.485718687,-1278.004282179,-1184.03418192 -gdb_21563,c1c(noc1N)C#N,7.65776,1.30883,1.11868,6.7373,60.71,-0.245,-0.0476,0.1974,954.5444,0.073293,-393.58625,-393.579575,-393.578631,-393.617036,24.414,-1181.085517129,-1186.673484774,-1192.599052261,-1106.150274876 -gdb_21564,c1c(=O)cn[nH]c1N,3.96952,1.89689,1.28578,6.4501,64.76,-0.2187,-0.0318,0.1869,868.6108,0.098105,-394.807898,-394.80117,-394.800226,-394.838588,25.675,-1319.8290120471,-1327.160827203,-1334.2723867,-1231.462567158 -gdb_21565,c1c(=O)cnoc1N,4.06459,1.90994,1.30023,4.7636,61.4,-0.2377,-0.0537,0.1839,848.2871,0.084306,-414.658122,-414.651466,-414.650522,-414.688817,25.1,-1238.114162558,-1244.602605618,-1251.12116911,-1156.488419347 -gdb_21566,c1c([nH]nnc1=O)N,4.11059,1.91631,1.30894,8.2903,61.3,-0.2271,-0.0544,0.1727,843.4355,0.085062,-410.832668,-410.82589,-410.824946,-410.863628,25.303,-1186.768238633,-1193.179498086,-1199.698061578,-1104.948595141 -gdb_21567,NC1=CC(=O)N=NO1,2.24651,1.29654,0.84965,4.4038,53.57,-0.2537,-0.0484,0.2053,1222.6097,0.066356,-430.798123,-430.787697,-430.786753,-430.839147,30.577,-1177.361878723,-1180.5954326,-1186.521000087,-1108.59504994 -gdb_21568,c1c(cn[nH]c1=O)N,3.99467,1.8973,1.28729,4.9204,64.83,-0.2243,-0.0444,0.1799,867.8974,0.098371,-394.824816,-394.818241,-394.817297,-394.855319,25.436,-1330.445209309,-1337.873033342,-1344.984592839,-1241.961420237 -gdb_21569,NC1=CC(=O)NN=N1,4.21253,1.91994,1.31938,3.3958,61.36,-0.2381,-0.0643,0.1738,837.1311,0.085871,-410.855464,-410.848931,-410.847987,-410.886002,24.728,-1201.072933797,-1207.637932955,-1214.156496447,-1118.988481507 -gdb_21570,c1c(cnoc1=O)N,4.02993,1.91051,1.29673,7.2811,61.24,-0.2439,-0.0663,0.1776,851.1007,0.084428,-414.668603,-414.661952,-414.661008,-414.699289,25.125,-1244.6910843871,-1251.182664992,-1257.701228484,-1163.059693595 -gdb_21571,NC1=CC(=O)ON=N1,4.24449,1.92976,1.32688,6.2519,58.03,-0.255,-0.0891,0.1659,822.0447,0.071642,-430.704396,-430.697649,-430.696705,-430.735289,24.745,-1118.54734268,-1124.089502168,-1130.015069655,-1043.423220218 -gdb_21572,c1c(n[nH]c1N)C=O,7.47029,1.25695,1.07808,6.6006,64.07,-0.2252,-0.0415,0.1837,1011.3657,0.09711,-394.804521,-394.797317,-394.796373,-394.836038,25.932,-1317.7099141541,-1324.7430350261,-1331.854594523,-1229.862419208 -gdb_21573,c1c(noc1N)C=O,7.75241,1.26819,1.09083,6.371,59.97,-0.2343,-0.0646,0.1697,988.7487,0.0837,-414.656944,-414.649902,-414.648958,-414.688346,25.263,-1237.3749569561,-1243.621181542,-1250.139745034,-1156.192862608 -gdb_21574,c1c(n[nH]c1N)CO,5.24679,1.30428,1.07902,2.0221,64.51,-0.2042,0.0361,0.2403,1053.7847,0.120439,-395.988293,-395.980264,-395.97932,-396.02103,28.893,-1432.685878188,-1440.978409623,-1449.27596113,-1332.23298245 -gdb_21575,c1c(noc1N)CO,5.48076,1.31172,1.0898,2.6936,61.18,-0.2142,0.0135,0.2277,1030.8763,0.107472,-415.846631,-415.838945,-415.838001,-415.878909,27.837,-1356.0626367251,-1363.6818510031,-1371.386406505,-1262.059278489 -gdb_21576,c1c(cnnc1O)N,4.09468,1.87515,1.28707,4.3668,64.4,-0.2286,-0.0285,0.2001,869.8039,0.09775,-394.813393,-394.806869,-394.805925,-394.843748,25.544,-1323.277174002,-1330.737000994,-1337.848560491,-1234.700513598 -gdb_21577,c1cnn(c1N)C=O,3.47419,2.09872,1.31243,5.7386,63.63,-0.2305,-0.0404,0.1901,856.2188,0.097311,-394.809012,-394.802127,-394.801182,-394.840095,25.216,-1320.528057073,-1327.761353316,-1334.872285304,-1232.408223221 -gdb_21578,NC1=CC=NNC1=N,3.51435,2.3146,1.39599,1.487,70.76,-0.1916,-0.0242,0.1675,826.0691,0.11065,-374.925213,-374.918463,-374.917519,-374.95577,26.433,-1381.174291887,-1389.380854589,-1397.085410091,-1285.986824168 -gdb_21579,c1cn[nH]c(=O)c1N,3.52988,2.33797,1.40695,3.0622,65.22,-0.2104,-0.0342,0.1762,806.0524,0.098785,-394.83135,-394.824821,-394.823877,-394.861766,25.141,-1334.545353115,-1342.002042562,-1349.113602059,-1246.00697076 -gdb_21580,NC1=CC=NOC1=N,3.50104,2.35608,1.40842,3.9706,67.09,-0.2145,-0.0459,0.1687,808.5962,0.096657,-394.7745,-394.76753,-394.766586,-394.805725,25.967,-1298.871466465,-1306.051424443,-1313.16298394,-1210.840738891 -gdb_21581,c1cnoc(=O)c1N,3.54378,2.36919,1.41999,5.6659,61.68,-0.2315,-0.0584,0.1731,789.2989,0.084482,-414.67437,-414.667554,-414.66661,-414.705481,24.967,-1248.30992879,-1254.69797041,-1261.216533902,-1166.945229323 -gdb_21582,c1c(cn(n1)C=O)N,7.37477,1.31329,1.11616,5.5346,65.76,-0.2189,-0.0412,0.1777,983.2255,0.097117,-394.806595,-394.799641,-394.798697,-394.837741,25.446,-1319.01136782,-1326.201365942,-1333.312925439,-1230.931067035 -gdb_21583,c1c(nnn1C=O)N,7.86698,1.33013,1.13916,5.6744,61.22,-0.2304,-0.0651,0.1653,953.9673,0.084708,-410.843533,-410.836679,-410.835734,-410.874611,24.702,-1193.586123918,-1199.949692687,-1206.46762867,-1111.840526488 -gdb_21584,c1c(nnc(n1)O)N,6.05196,1.64379,1.2943,4.3305,60.81,-0.2284,-0.0673,0.1611,857.1968,0.085761,-410.860843,-410.854421,-410.853477,-410.891253,24.529,-1204.448304708,-1211.082957365,-1217.601520857,-1122.283531266 -gdb_21585,c1c(cnnc1O)N,4.09466,1.87515,1.28707,4.3668,64.4,-0.2286,-0.0285,0.2,869.8051,0.09775,-394.813393,-394.806869,-394.805925,-394.843748,25.544,-1323.277174002,-1330.737000994,-1337.848560491,-1234.700513598 -gdb_21586,c1c(nc(nn1)O)N,3.96699,2.0527,1.35315,6.0896,60.26,-0.2288,-0.0469,0.1819,822.6034,0.085931,-410.872163,-410.86567,-410.864726,-410.902598,24.657,-1211.551706588,-1218.141806106,-1224.660369598,-1129.402620871 -gdb_21587,c1c(n(nn1)C=O)N,3.50254,2.10556,1.31891,6.6687,59.48,-0.2457,-0.0625,0.1832,838.3447,0.084768,-410.839977,-410.833116,-410.832172,-410.871129,24.567,-1191.354701914,-1197.71387812,-1204.232441612,-1109.65554015 -gdb_21588,NC1=CN=NNC1=N,3.57686,2.32886,1.4108,2.5298,67.29,-0.21,-0.0425,0.1676,804.0987,0.097975,-390.949452,-390.94268,-390.941736,-390.980149,25.828,-1247.780311194,-1255.083888445,-1262.195447942,-1159.058068702 -gdb_21589,c1c(c(=O)[nH]nn1)N,3.58517,2.35315,1.42101,3.0296,61.84,-0.2283,-0.0527,0.1756,784.6617,0.086015,-410.853965,-410.847396,-410.846451,-410.884528,24.603,-1200.132297806,-1206.67470664,-1213.192642623,-1118.063533241 -gdb_21590,NC1=CN=NOC1=N,3.53417,2.324,1.40204,4.3611,64.91,-0.2381,-0.0685,0.1696,795.3921,0.083642,-410.810034,-410.802969,-410.802025,-410.841209,26.011,-1172.565199927,-1178.796364297,-1185.314927789,-1090.88047087 -gdb_21591,c1c(c(=O)onn1)N,3.55966,2.30445,1.39886,5.9677,60.07,-0.2573,-0.0799,0.1774,781.7687,0.071339,-430.708983,-430.702013,-430.701068,-430.740185,25.125,-1121.425726463,-1126.827951444,-1132.752891422,-1046.495504282 -gdb_21592,C#Cc1c(c[nH]n1)N,3.62959,1.97806,1.28244,3.0007,69.76,-0.2009,-0.0022,0.1987,878.7469,0.09691,-357.625686,-357.618443,-357.617498,-357.656842,27.435,-1342.165194902,-1349.174470432,-1356.28540242,-1254.347192879 -gdb_21593,c1c(c(n[nH]1)C#N)N,3.61346,2.00489,1.29129,6.3072,63.71,-0.2221,-0.0249,0.1971,853.7918,0.086784,-373.731409,-373.724585,-373.723641,-373.762366,25.177,-1259.903157565,-1266.286179113,-1272.804742605,-1178.337655218 -gdb_21594,c1c(c(n[nH]1)C=O)N,3.40701,1.9385,1.23723,6.0143,64.1,-0.2175,-0.0423,0.1752,896.124,0.097225,-394.80017,-394.793025,-394.792081,-394.831579,25.982,-1314.979622495,-1322.049766398,-1329.161325895,-1227.064356577 -gdb_21595,c1c(c(n[nH]1)CO)N,3.43208,1.89422,1.29461,2.9391,63.67,-0.1939,0.0242,0.2181,904.9757,0.121444,-395.988821,-395.981281,-395.980337,-396.020463,28.374,-1433.01720294,-1441.616586276,-1449.914137783,-1331.877184847 -gdb_21596,NC1=CNN=CC1=N,3.52518,2.26699,1.38114,3.4055,72.12,-0.1826,-0.0196,0.163,832.214,0.110792,-374.91132,-374.904632,-374.903687,-374.941774,26.418,-1372.45630935,-1380.70177761,-1388.405705603,-1277.204208204 -gdb_21597,c1c(c(=O)cn[nH]1)N,3.5561,2.27867,1.39022,5.1367,66.25,-0.2014,-0.0318,0.1697,812.6527,0.098675,-394.809674,-394.803179,-394.802235,-394.840024,25.27,-1320.943468031,-1328.421492784,-1335.533052281,-1232.363670082 -gdb_21598,NC1=CNN=NC1=N,3.54159,2.36258,1.41821,5.156,68.34,-0.1981,-0.0371,0.1609,801.925,0.098182,-390.939269,-390.93262,-390.931676,-390.96979,25.792,-1241.390387047,-1248.771147905,-1255.882707402,-1152.557702971 -gdb_21599,c1c(c(=O)nn[nH]1)N,3.5928,2.36968,1.42885,7.0766,62.54,-0.218,-0.0485,0.1696,782.7127,0.085838,-410.834612,-410.828123,-410.827179,-410.865065,24.746,-1187.988116129,-1194.580725683,-1201.099289175,-1105.850325574 -gdb_21600,C#Cc1c(con1)N,3.64929,1.9764,1.28388,3.9773,65.28,-0.222,-0.0339,0.1882,864.4765,0.083815,-377.472992,-377.465965,-377.46502,-377.504075,26.254,-1258.619274151,-1264.875538881,-1271.393474864,-1177.493028104 -gdb_21601,c1c(c(no1)C#N)N,3.63062,2.00265,1.29231,5.2876,59.58,-0.2423,-0.0591,0.1832,840.2177,0.07341,-393.574864,-393.568177,-393.567233,-393.60579,24.254,-1173.940699655,-1179.521137192,-1185.446704679,-1099.093308662 -gdb_21602,c1c(c(no1)C=O)N,3.76369,2.02246,1.3174,2.7945,59.5,-0.2268,-0.0716,0.1552,835.1396,0.084613,-414.655978,-414.64931,-414.648366,-414.686734,24.693,-1236.768783262,-1243.249696214,-1249.768259706,-1155.1813181 -gdb_21603,c1c(c(no1)CO)N,3.45568,1.89474,1.29808,2.854,59.7,-0.2143,-0.0066,0.2077,889.4128,0.108458,-415.839394,-415.83211,-415.831166,-415.87091,27.139,-1351.521354092,-1359.392826988,-1367.09738249,-1257.039833998 -gdb_21604,NC1=CON=CC1=N,3.51782,2.2693,1.38099,1.7909,67.45,-0.2088,-0.0506,0.1582,819.4588,0.097313,-394.753796,-394.747229,-394.746285,-394.784279,25.464,-1285.879520129,-1293.312364234,-1300.423923731,-1197.383180877 -gdb_21605,c1c(=O)c(con1)N,3.54533,2.27984,1.38908,3.1825,61.91,-0.2258,-0.0648,0.161,800.6802,0.084906,-414.649058,-414.642598,-414.641654,-414.679496,24.587,-1232.426420982,-1239.037855806,-1245.556419298,-1150.639407958 -gdb_21606,NC1=CON=NC1=N,3.4994,2.36568,1.41292,3.3535,64.75,-0.2184,-0.0716,0.1469,792.0501,0.084171,-410.78883,-410.782166,-410.781222,-410.819473,25.403,-1159.259499091,-1165.74229457,-1172.260858062,-1077.240935246 -gdb_21607,c1c(c(=O)nno1)N,3.52275,2.3674,1.4174,4.9375,59.48,-0.2346,-0.0859,0.1488,775.8766,0.071286,-430.682444,-430.675757,-430.674813,-430.713165,24.915,-1104.772265112,-1110.35207514,-1116.277642627,-1029.540211102 -gdb_21608,NC1=[NH+]C(=N)C=N[N-]1,3.94683,2.02262,1.33902,3.4743,66.39,-0.2229,-0.0457,0.1772,845.4847,0.098412,-390.972789,-390.966169,-390.965225,-391.003392,25.445,-1262.424488727,-1269.823447346,-1276.935006843,-1173.643260389 -gdb_21609,NC1=NC(=N)C=NO1,4.00006,2.0575,1.35916,3.8341,61.84,-0.2451,-0.052,0.1932,822.9959,0.085252,-410.832644,-410.825953,-410.825009,-410.863524,24.841,-1186.753178417,-1193.219031153,-1199.737594645,-1104.883334205 -gdb_21610,NC1=NC(=N)N=NN1,4.0914,2.05636,1.38786,6.1701,62.41,-0.241,-0.0624,0.1785,812.8657,0.086034,-406.999579,-406.992956,-406.992012,-407.030435,24.855,-1130.631283493,-1137.139179332,-1143.657742824,-1048.386188899 -gdb_21611,NC1=NC(=N)N=NO1,2.41248,1.31927,0.88304,2.3363,54.63,-0.2599,-0.0178,0.2421,1184.2259,0.066608,-426.979751,-426.96908,-426.968136,-427.020372,31.067,-1130.459973536,-1133.539160199,-1139.464727686,-1061.08006846 -gdb_21612,NC1=NC(=N)NN=N1,4.14471,2.06875,1.37997,2.8626,62.1,-0.2339,-0.0702,0.1637,811.7272,0.086373,-407.016376,-407.009576,-407.008631,-407.047486,24.781,-1141.171552166,-1147.568378912,-1154.086314895,-1059.085844858 -gdb_21613,NC1=NC(=N)ON=C1,3.9633,2.05385,1.353,5.7845,62.57,-0.2367,-0.0728,0.1639,826.8919,0.084448,-410.824178,-410.817233,-410.816289,-410.855574,25.325,-1181.440687223,-1187.747152673,-1194.265716165,-1099.894637655 -gdb_21614,NC1=NC(=N)ON=N1,4.17619,2.06716,1.38273,4.138,58.89,-0.253,-0.0963,0.1567,799.5721,0.072067,-426.86187,-426.855019,-426.854075,-426.893239,24.669,-1056.488585107,-1061.96485615,-1067.890423637,-981.302966763 -gdb_21615,C#Cc1nc([nH]n1)N,7.01495,1.37479,1.15119,3.9429,65.62,-0.225,-0.0086,0.2164,956.0074,0.085398,-373.69485,-373.68784,-373.686896,-373.725789,26.164,-1236.962056034,-1243.228360908,-1249.7469244,-1155.385258525 -gdb_21616,C(#N)c1nc([nH]n1)N,7.04275,1.38238,1.15702,7.8542,59.59,-0.2517,-0.0339,0.2179,928.6222,0.075107,-389.798537,-389.79192,-389.790976,-389.829256,24.051,-1153.422410373,-1159.046146031,-1164.971713518,-1078.084934851 -gdb_21617,C#Cc1nc(on1)N,7.43451,1.37736,1.16277,2.9842,61.54,-0.2468,-0.0326,0.2142,935.297,0.07236,-393.552184,-393.545393,-393.544449,-393.582962,25.178,-1159.708795535,-1165.223972136,-1171.149539623,-1084.76853321 -gdb_21618,C(#N)c1nc(on1)N,7.45347,1.38522,1.16861,6.502,55.73,-0.2718,-0.0592,0.2126,908.3227,0.06181,-409.652611,-409.646114,-409.64517,-409.683248,23.307,-1074.123470534,-1078.933954528,-1084.26652601,-1005.472103407 -gdb_21619,c1c(=O)nc(on1)N,4.02546,2.06119,1.36332,4.5358,56,-0.252,-0.0655,0.1865,804.0496,0.07246,-430.726767,-430.719969,-430.719025,-430.758023,24.205,-1132.585346519,-1138.095503048,-1144.021070535,-1057.689009824 -gdb_21620,NC1=NC(=O)N=NO1,2.33213,1.32128,0.87804,3.7752,49.41,-0.2783,-0.0114,0.2669,1178.1274,0.055868,-446.88987,-446.879535,-446.878591,-446.930971,28.99,-1086.329775602,-1088.731252545,-1094.063824027,-1023.988638979 -gdb_21621,c1c(nc(=O)[nH]n1)N,3.95535,2.05415,1.35219,5.4961,60.5,-0.2467,-0.0595,0.1872,821.722,0.086299,-410.885945,-410.87925,-410.878306,-410.916824,24.678,-1220.200035626,-1226.663378326,-1233.181941818,-1138.329563905 -gdb_21622,c1(nc(=O)[nH]nn1)N,4.1689,2.07439,1.38516,3.4461,56.5,-0.2531,-0.08,0.173,792.4216,0.07424,-426.918252,-426.911755,-426.910811,-426.948992,23.636,-1091.868797545,-1097.567206774,-1103.492774261,-1016.28847604 -gdb_21623,c1c(nc(=O)on1)N,3.98147,2.06772,1.36094,7.5337,56.7,-0.2659,-0.0816,0.1842,806.0977,0.072478,-430.729567,-430.722849,-430.721905,-430.760664,24.208,-1134.342371719,-1139.902728968,-1145.828296455,-1059.346261093 -gdb_21624,c1(nc(=O)onn1)N,4.19579,2.08428,1.39253,5.944,53.05,-0.2741,-0.1053,0.1688,778.1407,0.060324,-446.766165,-446.759674,-446.75873,-446.797049,23.355,-1008.703774757,-1013.517396296,-1018.849967778,-939.951378681 -gdb_21625,C(=O)c1nc(on1)N,7.64623,1.33338,1.13596,5.696,54.75,-0.2615,-0.0745,0.187,942.9171,0.072412,-430.727417,-430.720599,-430.719655,-430.758587,24.105,-1132.993227369,-1138.490833718,-1144.416401205,-1058.0429249 -gdb_21626,C(c1nc([nH]n1)N)O,4.90137,1.44211,1.14797,4.9652,59.45,-0.2301,0.0231,0.2531,984.2676,0.109512,-412.061871,-412.054295,-412.053351,-412.094065,27.434,-1330.252564046,-1337.940176805,-1345.644732307,-1235.836304888 -gdb_21627,C(c1nc(on1)N)O,5.17326,1.42809,1.15738,3.9879,56.07,-0.2506,-0.0008,0.2499,966.868,0.096501,-431.921209,-431.913883,-431.912939,-431.953074,26.472,-1254.256831583,-1261.212768848,-1268.324328345,-1166.371686097 -gdb_21628,c1c(nc(nn1)O)N,3.96699,2.0527,1.35315,6.0896,60.26,-0.2288,-0.0469,0.1819,822.6034,0.085931,-410.872163,-410.86567,-410.864726,-410.902598,24.657,-1211.551706588,-1218.141806106,-1224.660369598,-1129.402620871 -gdb_21629,c1nc(n(n1)C=O)N,3.69078,2.06805,1.32788,4.5387,58.77,-0.2509,-0.052,0.199,832.6834,0.08591,-410.876808,-410.870104,-410.86916,-410.907804,24.081,-1214.466485893,-1220.924181012,-1227.442744504,-1132.669432725 -gdb_21630,NC1=NC=NNC1=N,3.51101,2.43903,1.43923,1.3003,65.74,-0.2091,-0.0353,0.1738,792.8941,0.099114,-390.985319,-390.978701,-390.977756,-391.015876,25.342,-1270.287176497,-1277.687390134,-1284.798322122,-1181.477082745 -gdb_21631,c1nc(c(=O)[nH]n1)N,3.51614,2.46535,1.44922,1.5375,60.33,-0.2286,-0.0468,0.1817,773.6075,0.087197,-410.889392,-410.882973,-410.882029,-410.919816,24.12,-1222.363059149,-1228.999594333,-1235.518157825,-1140.207070833 -gdb_21632,NC1=NC=NOC1=N,3.48222,2.4877,1.45106,2.8703,61.78,-0.2393,-0.0602,0.1791,776.2455,0.085602,-410.834295,-410.827774,-410.82683,-410.864926,24.499,-1187.789195776,-1194.361725042,-1200.880288534,-1105.763101823 -gdb_21633,c1nc(c(=O)on1)N,3.51566,2.50254,1.46191,4.1573,56.55,-0.2575,-0.0745,0.183,757.5797,0.073434,-430.732031,-430.725678,-430.724734,-430.7625,23.535,-1135.888553895,-1141.677951929,-1147.603519416,-1060.498367617 -gdb_21634,c1cn(nc1N)C=O,5.2097,1.5202,1.17822,4.6964,66.24,-0.2252,-0.0356,0.1896,940.0083,0.097377,-394.817377,-394.810603,-394.809658,-394.848318,25.265,-1325.777169858,-1333.0801196,-1340.191051588,-1237.568229728 -gdb_21635,c1nc(nn1C=O)N,5.71764,1.50532,1.19257,2.9017,61.22,-0.2361,-0.0514,0.1847,915.9632,0.085935,-410.880435,-410.873811,-410.872867,-410.91131,24.145,-1216.742461036,-1223.250356875,-1229.768920367,-1134.869479279 -gdb_21636,c1c(nn(n1)C=O)N,7.21331,1.38614,1.164,5.0757,62.22,-0.2402,-0.0563,0.1839,937.4029,0.085671,-410.856805,-410.850138,-410.849194,-410.887674,24.209,-1201.914423366,-1208.395336318,-1214.91389981,-1120.037676555 -gdb_21637,C(=O)n1nc(nn1)N,7.75094,1.39662,1.18431,4.5489,57.39,-0.2555,-0.0798,0.1756,911.0504,0.073235,-426.895075,-426.888462,-426.887518,-426.925929,23.546,-1077.325021452,-1082.950639637,-1088.876207124,-1001.816235973 -gdb_21638,c1c2n(nc1N)CC2,6.42444,1.63147,1.33091,2.4251,69.68,-0.193,0.0365,0.2295,893.9267,0.121952,-358.826357,-358.819618,-358.818673,-358.857331,25.548,-1467.745433527,-1476.848079081,-1485.145003079,-1366.442263094 -gdb_21639,C1Cn2c1nc(n2)N,6.5728,1.69602,1.38353,2.495,64.8,-0.2067,0.0204,0.2271,854.7875,0.110547,-374.890717,-374.884235,-374.88329,-374.921326,24.419,-1359.527741423,-1367.902476537,-1375.60640453,-1264.372904172 -gdb_21640,c1cc(nnc1N)N,5.77314,1.5875,1.24866,3.9084,69.73,-0.2001,-0.0342,0.1659,916.1572,0.10982,-374.931066,-374.924183,-374.923239,-374.961676,26.968,-1384.847102064,-1392.970206069,-1400.674761571,-1289.692892322 -gdb_21641,c1c(nnc(n1)O)N,6.05196,1.64379,1.2943,4.3305,60.81,-0.2284,-0.0673,0.1611,857.1968,0.085761,-410.860843,-410.854421,-410.853477,-410.891253,24.529,-1204.448304708,-1211.082957365,-1217.601520857,-1122.283531266 -gdb_21642,C#Cc1cc(n[nH]1)N,7.48798,1.28613,1.09919,1.3555,71.88,-0.2068,-0.0154,0.1914,1004.9354,0.096945,-357.633657,-357.626413,-357.625469,-357.664767,27.419,-1347.167069141,-1354.175717162,-1361.287276659,-1259.320201704 -gdb_21643,c1c([nH]nc1N)C#N,7.46458,1.29424,1.10445,3.4105,65.56,-0.2268,-0.0401,0.1867,976.7417,0.086693,-373.736936,-373.730085,-373.729141,-373.767853,25.261,-1263.371399808,-1269.737478613,-1276.256042105,-1181.780797101 -gdb_21644,NC1=NNC(=N)C=N1,5.81031,1.65348,1.28883,2.3921,66.9,-0.1976,-0.0696,0.128,876.134,0.098494,-390.967383,-390.960691,-390.959747,-390.998126,25.663,-1259.032175073,-1266.385953044,-1273.497512541,-1170.338797995 -gdb_21645,NC1=NNC(=N)N=C1,5.80529,1.64697,1.28529,4.269,66.74,-0.2015,-0.0712,0.1303,878.4936,0.098393,-390.965469,-390.958696,-390.957752,-390.996569,25.582,-1257.831122847,-1265.134072589,-1272.245632086,-1169.361766482 -gdb_21646,C#Cc1[nH]nc(n1)N,7.24327,1.36516,1.14989,1.8177,67.2,-0.2165,-0.03,0.1865,955.7881,0.08562,-373.697737,-373.690808,-373.689864,-373.728591,26.021,-1238.773674517,-1245.09080762,-1251.609371112,-1157.143538743 -gdb_21647,C(#N)c1[nH]nc(n1)N,7.24744,1.37287,1.1553,3.614,61.19,-0.2388,-0.0562,0.1825,928.8292,0.075197,-389.798319,-389.791754,-389.79081,-389.828983,24,-1153.285613411,-1158.941979537,-1164.867547024,-1077.913624894 -gdb_21648,c1cc(=O)[nH]nc1N,5.69866,1.60028,1.25138,4.4802,64.63,-0.2119,-0.056,0.1559,891.2398,0.098447,-394.822553,-394.81602,-394.815076,-394.85305,25.203,-1329.025156442,-1336.479335853,-1343.59089535,-1240.537602316 -gdb_21649,c1c(=O)[nH]nc(n1)N,5.86686,1.65498,1.29218,3.4193,60.86,-0.2197,-0.0772,0.1426,855.0013,0.086517,-410.871598,-410.865174,-410.86423,-410.902049,24.43,-1211.197164003,-1217.830561642,-1224.349125134,-1129.05811843 -gdb_21650,c1c(n[nH]c(=O)n1)N,5.8832,1.64613,1.28812,5.5935,60.74,-0.2265,-0.079,0.1475,858.1016,0.08634,-410.868578,-410.862088,-410.861144,-410.89925,24.382,-1209.302086823,-1215.894068868,-1222.41263236,-1127.301720739 -gdb_21651,c1c([nH]nc1N)C=O,7.55374,1.28097,1.09674,2.8827,65.58,-0.2185,-0.0612,0.1572,996.1112,0.097576,-394.814767,-394.807756,-394.806811,-394.845923,25.739,-1324.139371368,-1331.293601477,-1338.404533465,-1236.065345673 -gdb_21652,C(=O)c1[nH]nc(n1)N,7.45929,1.3476,1.14251,2.0185,61.09,-0.2304,-0.0754,0.155,950.0137,0.086185,-410.879179,-410.872426,-410.871482,-410.91011,24.515,-1215.954309732,-1222.38125691,-1228.899820402,-1134.116468479 -gdb_21653,c1c([nH]nc1N)CO,6.69838,1.21713,1.06317,2.3059,64.31,-0.2008,0.0234,0.2242,1065.0681,0.121111,-395.994208,-395.986485,-395.98554,-396.026388,28.481,-1436.397593923,-1444.882143112,-1453.17906711,-1335.595175672 -gdb_21654,C(c1[nH]nc(n1)N)O,6.95282,1.29588,1.10246,2.7175,59.76,-0.2067,0.0262,0.2329,1013.4282,0.109356,-412.062756,-412.055067,-412.054122,-412.095102,27.492,-1330.807909511,-1338.424613753,-1346.128541746,-1236.487031721 -gdb_21655,c1(c([nH]nc1N)N)N,3.35279,2.03548,1.28084,2.5887,64.3,-0.1885,0.0523,0.2408,903.2074,0.12175,-392.168554,-392.160408,-392.159464,-392.200341,30.523,-1384.926168198,-1393.144653571,-1401.442205078,-1283.516948744 -gdb_21656,c1(c([nH]nc1N)N)O,3.41491,2.03574,1.28581,1.8498,60.72,-0.1935,0.0463,0.2398,884.6033,0.108805,-412.044308,-412.036128,-412.035184,-412.076356,29.853,-1319.231623479,-1326.540220802,-1334.244776304,-1224.723748007 -gdb_21657,c1(c(n[nH]c1O)N)N,3.37233,2.05466,1.288,2.3132,59.79,-0.1965,0.0575,0.254,880.4234,0.109642,-412.048387,-412.040655,-412.039711,-412.079838,29.077,-1321.79123269,-1329.380954045,-1337.085509547,-1226.908734345 -gdb_21658,C#Cc1c[nH]nc1N,3.76473,1.91092,1.26913,1.5352,69.47,-0.203,0.0052,0.2081,884.7456,0.096961,-357.635801,-357.628569,-357.627625,-357.666897,27.589,-1348.512448437,-1355.528626566,-1362.640186063,-1260.656795874 -gdb_21659,c1c(c(n[nH]1)N)C#N,3.74273,1.93516,1.27704,4.1979,63.43,-0.2264,-0.017,0.2094,859.5566,0.086986,-373.742768,-373.736,-373.735056,-373.773642,25.171,-1267.031032296,-1273.449194348,-1279.96775784,-1185.413446702 -gdb_21660,c1c(c(n[nH]1)N)C=O,3.54956,1.87059,1.22674,2.8839,63.5,-0.2243,-0.0378,0.1866,899.5038,0.097697,-394.814647,-394.80765,-394.806706,-394.845823,25.75,-1324.064070288,-1331.227085523,-1338.33864502,-1236.002594773 -gdb_21661,c1c(c(n[nH]1)N)CO,3.43994,1.76526,1.17752,1.7497,63.38,-0.1996,0.0399,0.2394,961.1849,0.120554,-395.989464,-395.981436,-395.980492,-396.022661,28.798,-1433.420691227,-1441.713850171,-1450.011401678,-1333.256449629 -gdb_21662,NC1=NNC=CC1=N,3.45694,2.36341,1.40453,3.006,71.08,-0.1864,-0.0106,0.1758,823.0823,0.110708,-374.922028,-374.915278,-374.914334,-374.952526,26.633,-1379.175675722,-1387.382238424,-1395.086793926,-1283.951184972 -gdb_21663,c1c[nH]nc(c1=O)N,3.48113,2.37813,1.41358,3.9912,65.25,-0.2045,-0.0243,0.1802,803.3092,0.09856,-394.820475,-394.813899,-394.812955,-394.850879,25.547,-1327.72119274,-1335.148389264,-1342.259948761,-1239.175280277 -gdb_21664,NC1=NNC=NC1=N,3.47047,2.47712,1.44592,3.0886,66.02,-0.2062,-0.0184,0.1878,790.5929,0.099059,-390.982635,-390.975939,-390.974995,-391.01329,25.53,-1268.602942341,-1275.954210276,-1283.065769773,-1179.854344471 -gdb_21665,C#Cc1c(n[nH]n1)N,3.767,1.97634,1.2978,1.6428,65.68,-0.2167,-0.0194,0.1973,856.3856,0.085461,-373.674525,-373.667529,-373.666585,-373.705483,26.225,-1224.207935609,-1230.483025609,-1237.001589101,-1142.643060771 -gdb_21666,C(#N)c1c(n[nH]n1)N,3.75341,2.0004,1.30624,4.2711,59.78,-0.2424,-0.0432,0.1992,831.7054,0.075271,-389.7785,-389.771923,-389.770979,-389.809244,23.999,-1140.84901254,-1146.497848558,-1152.423416045,-1065.527224743 -gdb_21667,C(=O)c1c(n[nH]n1)N,3.62844,1.90826,1.25208,4.105,59.94,-0.2396,-0.0569,0.1827,872.9721,0.085881,-410.848984,-410.842138,-410.841194,-410.880105,24.66,-1197.006675477,-1203.375264318,-1209.89382781,-1115.288060934 -gdb_21668,C(c1c(n[nH]n1)N)O,3.51993,1.9182,1.31412,1.4749,59.61,-0.2135,0.0029,0.2165,879.4122,0.109938,-412.038009,-412.030658,-412.029714,-412.069579,27.158,-1315.278944288,-1323.107746572,-1330.812302074,-1220.471119514 -gdb_21669,NC1=NNN=CC1=N,3.53255,2.38996,1.42598,1.2477,67.92,-0.1994,-0.0343,0.1651,798.1841,0.098734,-390.952586,-390.945885,-390.944941,-390.98316,25.685,-1249.7469244,-1257.09505479,-1264.206614287,-1160.947498301 -gdb_21670,NC1=NNN=NC1=N,3.53345,2.49573,1.46264,3.2007,63.56,-0.2201,-0.0475,0.1727,769.1761,0.086197,-406.98143,-406.974686,-406.973742,-407.012381,24.899,-1119.242622652,-1125.674589902,-1132.193153394,-1037.057141413 -gdb_21671,C#Cc1cc(no1)N,7.68219,1.30267,1.11524,3.2172,68.3,-0.234,-0.0385,0.1955,982.305,0.083986,-377.483613,-377.476681,-377.475737,-377.514525,26.087,-1265.28404724,-1271.599925325,-1278.118488817,-1184.050497154 -gdb_21672,c1c(onc1N)C#N,7.63955,1.31077,1.1201,5.2614,61.81,-0.2563,-0.0649,0.1914,955.192,0.073548,-393.58372,-393.577131,-393.576187,-393.614462,24.106,-1179.497919359,-1185.139852778,-1191.065420265,-1104.53506671 -gdb_21673,NC1=NOC(=N)C=C1,5.58581,1.63585,1.26734,4.3843,66.5,-0.2215,-0.0654,0.1561,889.1603,0.096821,-394.765435,-394.758706,-394.757762,-394.79626,25.707,-1293.18309738,-1300.514285027,-1307.625844524,-1204.901366206 -gdb_21674,NC1=NOC(=N)C=N1,5.73259,1.69279,1.30865,2.686,62.29,-0.2316,-0.0857,0.1458,852.9583,0.084956,-410.816204,-410.809546,-410.808602,-410.847083,24.901,-1176.436930457,-1182.92349099,-1189.442054482,-1094.566458736 -gdb_21675,NC1=NOC(=N)N=C1,5.74864,1.6796,1.30376,5.1377,62.41,-0.2364,-0.0891,0.1473,856.7624,0.084654,-410.808936,-410.802226,-410.801282,-410.840368,24.859,-1171.876195045,-1178.33012511,-1184.848688602,-1090.352735801 -gdb_21676,C#Cc1nc(no1)N,7.44166,1.38185,1.16648,1.8092,63.22,-0.2431,-0.0548,0.1884,933.8303,0.072523,-393.548849,-393.542122,-393.541177,-393.579608,24.916,-1157.61605302,-1163.171390197,-1169.096330175,-1082.663868024 -gdb_21677,C(#N)c1nc(no1)N,7.41937,1.38974,1.17134,4.3437,57.15,-0.2663,-0.083,0.1833,908.0588,0.061884,-409.64568,-409.639252,-409.638308,-409.676278,23.119,-1069.774205655,-1074.62798777,-1079.960559252,-1001.098365677 -gdb_21678,c1cc(=O)onc1N,5.66415,1.63415,1.27028,6.1574,60.44,-0.2415,-0.079,0.1625,869.4695,0.084663,-414.665735,-414.659191,-414.658246,-414.696384,24.704,-1242.891388575,-1249.450112643,-1255.968048626,-1161.23677995 -gdb_21679,c1c(=O)onc(n1)N,5.81676,1.69007,1.31139,4.5473,56.46,-0.249,-0.1017,0.1474,833.8634,0.072729,-430.71364,-430.707162,-430.706217,-430.744343,23.949,-1124.348035876,-1130.058995285,-1135.983935263,-1049.104686704 -gdb_21680,c1c(noc(=O)n1)N,5.85037,1.67806,1.30589,6.682,56.42,-0.2575,-0.1022,0.1553,837.7801,0.072494,-430.71064,-430.704101,-430.703157,-430.74176,23.9,-1122.465508876,-1128.138190236,-1134.063757723,-1047.483830957 -gdb_21681,c1c(onc1N)C=O,7.67757,1.28647,1.10319,5.4519,61.42,-0.2487,-0.078,0.1706,981.4036,0.084189,-414.658611,-414.651748,-414.650804,-414.689764,24.829,-1238.421014459,-1244.779563156,-1251.298126648,-1157.08267037 -gdb_21682,C(=O)c1nc(no1)N,7.57204,1.35377,1.14937,4.0406,56.39,-0.2576,-0.0944,0.1632,935.5117,0.072648,-430.72395,-430.71724,-430.716296,-430.755003,23.83,-1130.817653666,-1136.383030987,-1142.308598474,-1055.793932644 -gdb_21683,c1c(onc1N)CO,5.34307,1.31557,1.07522,2.911,60.57,-0.2311,0.0004,0.2315,1036.1177,0.107894,-415.846836,-415.839306,-415.838362,-415.878971,27.484,-1356.19127607,-1363.908381752,-1371.612937254,-1262.098184047 -gdb_21684,C(c1nc(no1)N)O,5.02605,1.45796,1.14174,1.9128,55.98,-0.2461,-0.0148,0.2313,969.2261,0.096229,-431.917898,-431.910453,-431.909509,-431.950032,26.49,-1252.179149284,-1259.060412978,-1266.171972475,-1164.462803719 -gdb_21685,c1(c(noc1N)N)N,3.42591,2.04112,1.29339,2.509,61.19,-0.2055,0.0155,0.221,885.4813,0.108795,-412.025406,-412.017459,-412.016515,-412.057575,29.06,-1307.370448361,-1314.825255281,-1322.529810783,-1212.938501478 -gdb_21686,C#Cc1conc1N,3.7811,1.90991,1.27027,2.825,64.94,-0.2347,-0.022,0.2127,870.4951,0.084009,-377.48585,-377.478892,-377.477948,-377.516809,26.304,-1266.687784873,-1272.987347724,-1279.505911216,-1185.48372771 -gdb_21687,c1c(c(no1)N)C#N,3.75543,1.93394,1.27774,1.5063,59.18,-0.2572,-0.0461,0.2111,845.915,0.073765,-393.589854,-393.583265,-393.582321,-393.620657,24.148,-1183.347059565,-1188.988992984,-1194.914560471,-1108.422484965 -gdb_21688,c1c(c(no1)N)C=O,3.55362,1.86983,1.2268,2.4761,58.79,-0.2541,-0.0621,0.192,886.7711,0.084398,-414.661697,-414.654826,-414.653882,-414.692885,24.806,-1240.357507233,-1246.711035858,-1253.22959935,-1159.041125959 -gdb_21689,c1c(c(no1)N)CO,3.45247,1.76756,1.17967,4.403,59.54,-0.2321,0.0093,0.2414,946.6396,0.107732,-415.841598,-415.833922,-415.832978,-415.874115,27.477,-1352.904383928,-1360.529873296,-1368.234428798,-1259.051000343 -gdb_21690,NC1=NOC=CC1=N,3.46982,2.36427,1.40699,1.6595,65.89,-0.2212,-0.0395,0.1817,808.9178,0.0973,-394.766931,-394.760305,-394.759361,-394.797476,25.61,-1294.121850844,-1301.517671918,-1308.629231415,-1205.66441715 -gdb_21691,c1conc(c1=O)N,3.49395,2.37972,1.41607,0.8246,60.44,-0.2374,-0.0552,0.1823,789.3527,0.084809,-414.66239,-414.655798,-414.654854,-414.692986,24.838,-1240.79237097,-1247.320974606,-1253.839538098,-1159.104504368 -gdb_21692,NC1=NOC=NC1=N,3.48339,2.47614,1.44783,0.5746,61.01,-0.2395,-0.0472,0.1923,777.093,0.085568,-410.829783,-410.823144,-410.8222,-410.860591,24.665,-1184.957875168,-1191.456358372,-1197.974921864,-1103.042850308 -gdb_21693,c1nc(=O)c(no1)N,3.52649,2.48595,1.45836,2.1673,55.62,-0.2555,-0.0651,0.1904,758.0383,0.072983,-430.722349,-430.715747,-430.714803,-430.753313,23.868,-1129.813011757,-1135.44616005,-1141.371727537,-1054.733442434 -gdb_21694,C#Cc1c(non1)N,3.77858,1.97487,1.29828,4.6477,61.41,-0.2503,-0.056,0.1943,843.2663,0.07189,-393.506275,-393.499481,-393.498537,-393.537141,25.293,-1130.900484854,-1136.413778928,-1142.339346415,-1056.015443321 -gdb_21695,C(#N)c1c(non1)N,3.76128,1.99854,1.30618,3.6626,55.84,-0.2738,-0.0826,0.1911,819.4066,0.061348,-409.605905,-409.59942,-409.598476,-409.636631,23.39,-1044.81503518,-1049.633049282,-1054.965620764,-976.219516354 -gdb_21696,C(=O)c1c(non1)N,3.62417,1.90342,1.24963,5.0225,55.27,-0.2699,-0.0916,0.1783,862.6367,0.071899,-430.676386,-430.669567,-430.668623,-430.707667,24.095,-1100.97081559,-1106.46779443,-1112.393361917,-1026.09016662 -gdb_21697,C(c1c(non1)N)O,3.54498,1.91772,1.31543,3.627,55.94,-0.245,-0.0325,0.2125,865.3387,0.096463,-431.873263,-431.866169,-431.865225,-431.904649,26.181,-1224.170285069,-1231.271804422,-1238.383363919,-1135.984562772 -gdb_21698,NC1=NON=CC1=N,3.5024,2.37669,1.41662,2.7822,63.16,-0.2361,-0.0714,0.1648,790.4185,0.084604,-410.776246,-410.769636,-410.768692,-410.806851,25.062,-1151.362925835,-1157.8796068,-1164.398170292,-1069.320516648 -gdb_21699,c1c(=O)c(non1)N,3.52788,2.39049,1.42542,2.173,57.81,-0.2522,-0.0889,0.1633,771.5829,0.072081,-430.667775,-430.66121,-430.660266,-430.698409,24.302,-1095.567335591,-1101.223701717,-1107.149269204,-1020.280688298 -gdb_21700,NC1=NON=NC1=N,3.48734,2.48383,1.45111,3.1986,59.6,-0.2507,-0.0872,0.1636,762.587,0.07177,-426.810511,-426.803774,-426.80283,-426.841482,24.723,-1024.260350376,-1029.808157445,-1035.733724932,-948.82498345 -gdb_21701,c1(c(=O)nnon1)N,3.53044,2.49126,1.46083,3.9104,54.27,-0.2653,-0.1059,0.1594,744.383,0.059052,-446.699043,-446.6923,-446.691356,-446.730294,24.021,-966.584115659,-971.23960493,-976.572176412,-898.062015386 -gdb_21702,c1cnoc1N=CN,8.11627,1.20778,1.05141,4.3815,70.65,-0.2109,-0.0257,0.1852,1043.2445,0.096431,-394.78652,-394.779187,-394.778243,-394.818704,25.672,-1306.414124645,-1313.366296856,-1320.477856353,-1218.985178202 -gdb_21703,NC=[NH+]C1=CN=N[N-]1,8.47921,1.12233,0.99135,13.7391,75.68,-0.2007,-0.0651,0.1356,1087.7551,0.097134,-390.917001,-390.909674,-390.908729,-390.948937,25.85,-1227.417016635,-1234.372326391,-1241.483258379,-1139.472257794 -gdb_21704,c1c(onn1)N=CN,8.59123,1.19366,1.04804,6.6719,66.92,-0.2262,-0.0431,0.1832,1026.8511,0.083944,-410.828472,-410.821199,-410.820254,-410.860469,25.211,-1184.135210869,-1190.235853367,-1196.75378935,-1102.96629421 -gdb_21705,c1c(nn[nH]1)N=CN,8.30857,1.17928,1.03307,2.5902,67.91,-0.2041,0.0037,0.2077,1054.9501,0.097798,-390.96691,-390.959814,-390.95887,-390.998694,25.516,-1258.735363316,-1265.835627651,-1272.947187148,-1170.695223107 -gdb_21706,NC=[NH+]C1=NC=N[N-]1,8.30442,1.19493,1.04462,11.4705,73.24,-0.1917,-0.0586,0.1331,1044.4065,0.098092,-390.950251,-390.942995,-390.942051,-390.982123,25.395,-1248.281690885,-1255.28155378,-1262.393113277,-1160.296771468 -gdb_21707,c1nc(on1)N=CN,8.4136,1.24113,1.08158,5.273,64.72,-0.237,-0.0401,0.1969,1004.4081,0.085232,-410.851224,-410.844145,-410.843201,-410.883627,24.242,-1198.412295637,-1204.634674881,-1211.153238373,-1117.498147632 -gdb_21708,c1[nH]nc(n1)N=CN,8.22699,1.20843,1.06304,2.8975,66.25,-0.2115,0.0001,0.2116,1036.6111,0.098472,-390.991985,-390.984998,-390.984054,-391.023425,25.19,-1274.470151491,-1281.638814307,-1288.750373804,-1186.214148186 -gdb_21709,c1c(n[nH]n1)N=CN,8.42285,1.1711,1.03186,3.3815,67.04,-0.2113,-0.0096,0.2017,1056.6052,0.098377,-390.971446,-390.964345,-390.963401,-391.003281,25.294,-1261.58174414,-1268.67887093,-1275.790430427,-1173.57360689 -gdb_21710,C(=Nc1n[nH]nn1)N,8.58585,1.21462,1.06416,2.4706,63.09,-0.2257,-0.0116,0.2141,1014.7019,0.085974,-407.013706,-407.006506,-407.005562,-407.046051,24.46,-1139.496103136,-1145.641926282,-1152.160489774,-1058.185369443 -gdb_21711,c1nc(no1)N=CN,8.39175,1.20328,1.06563,3.325,61.76,-0.237,-0.0226,0.2144,1020.5852,0.085339,-410.846057,-410.839151,-410.838206,-410.877504,24.235,-1195.169956634,-1201.500894935,-1208.018830918,-1113.655910025 -gdb_21712,c1c(non1)N=CN,8.42776,1.16643,1.03333,5.9169,62.61,-0.2384,-0.0375,0.2009,1042.6656,0.084523,-410.806079,-410.799011,-410.798067,-410.837818,24.665,-1170.083401832,-1176.312683675,-1182.831247167,-1088.752587851 -gdb_21713,C(=Nc1nnon1)N,8.62824,1.19416,1.05796,6.3169,59.02,-0.2513,-0.0575,0.1938,1009.0461,0.072218,-426.850628,-426.843696,-426.842752,-426.882227,23.917,-1049.434128929,-1054.859571743,-1060.78513923,-974.392837655 -gdb_21714,C(c1c(nno1)N)N,3.52249,1.92152,1.2973,5.1911,61.03,-0.2126,-0.0262,0.1864,890.9506,0.108748,-412.007748,-412.000383,-411.999439,-412.039412,27.114,-1296.289894439,-1304.109911597,-1311.814467099,-1201.5410555111 -gdb_21715,C(c1c(onn1)N)N,3.56552,1.91404,1.30316,5.1498,61.62,-0.2168,-0.0097,0.2071,887.5045,0.108369,-412.017315,-412.009882,-412.008938,-412.048846,27.599,-1302.293273042,-1310.070619588,-1317.77517509,-1207.460975417 -gdb_21716,[NH3+]CC1=C([O-])C=NN1,3.64312,1.88458,1.28366,5.1589,63.72,-0.1974,0.0243,0.2217,904.7587,0.122177,-395.988146,-395.980941,-395.979996,-396.019522,27.197,-1432.593634365,-1441.403233216,-1449.7001572141,-1331.2866988781 -gdb_21717,[NH3+]CC1=C([O-])C=NO1,3.6352,1.24175,0.93011,2.0762,65.15,-0.2596,-0.1015,0.1581,1192.3387,0.102729,-415.8251,-415.815546,-415.814602,-415.860779,31.592,-1342.5517404461,-1348.998767912,-1356.703323414,-1250.682540319 -gdb_21718,[NH3+]CC1=C([O-])N=NO1,3.70256,1.23098,0.92835,3.3491,62.13,-0.2707,-0.1174,0.1533,1179.7601,0.089616,-431.87254,-431.862755,-431.861811,-431.9085,31.786,-1223.7165960621,-1229.129488696,-1236.2410481931,-1138.4010999311 -gdb_21719,[NH3+]CC1=C([O-])NN=N1,3.75713,1.9373,1.31652,4.3705,59.62,-0.2172,0.0183,0.2355,871.7362,0.110231,-412.033866,-412.026991,-412.026047,-412.06496,25.766,-1312.679174501,-1320.8066710691,-1328.5112265711,-1217.5726554431 -gdb_21720,[NH3+]CC1=C([O-])ON=C1,3.86289,1.87674,1.30046,6.0829,59.65,-0.2189,0.0138,0.2327,882.1996,0.109388,-415.851116,-415.844324,-415.843379,-415.882178,25.43,-1358.87701459,-1367.057221914,-1374.7611499071,-1264.1106054101 -gdb_21721,[NH3+]CC1=C([O-])ON=N1,3.80069,1.94834,1.32438,5.982,56.8,-0.2337,-0.0182,0.2155,854.9293,0.096524,-431.895012,-431.88814,-431.887196,-431.926132,25.273,-1237.8179783101,-1245.0588046611,-1252.1703641581,-1149.4653386191 -gdb_21722,c1c(onc1O)CN,5.39593,1.32235,1.08165,2.2668,60.15,-0.2432,0.001,0.2441,1034.1342,0.10838,-415.847577,-415.840246,-415.839302,-415.879496,26.82,-1356.656260239,-1364.498240212,-1372.202795714,-1262.427626272 -gdb_21723,C(c1nc(no1)N)N,5.01043,1.42603,1.12527,2.2104,59.21,-0.2393,-0.0072,0.2321,1003.743,0.109084,-412.040981,-412.033336,-412.032392,-412.073872,27.276,-1317.143901036,-1324.788215674,-1332.492771176,-1223.165015651 -gdb_21724,C(c1nc(no1)O)N,5.13371,1.43279,1.14367,3.8873,55.47,-0.2537,-0.0179,0.2358,975.5854,0.096696,-431.912818,-431.905539,-431.904595,-431.945024,25.769,-1248.991403564,-1255.976833752,-1263.088393249,-1161.320238647 -gdb_21725,[NH3+]CC1=N[N-]C(=O)O1,3.84591,1.08834,0.99753,6.6285,74.74,-0.2525,-0.1124,0.1401,1189.2835,0.088345,-431.873123,-431.865586,-431.864642,-431.905188,28.55,-1224.082433809,-1230.9059666751,-1238.0175261721,-1136.3227901231 -gdb_21726,[NH3+]CC1=N[N-]C(O)=N1,5.05119,1.41704,1.14275,3.9703,59.45,-0.2262,0.0286,0.2548,991.7151,0.109773,-412.054483,-412.047208,-412.046264,-412.086193,26.789,-1325.616527554,-1333.4930205221,-1341.1975760241,-1230.8965540401 -gdb_21727,[NH3+]CC1=NNC=C1[O-],3.63524,1.91209,1.30243,1.393,63.54,-0.198,0.0274,0.2255,896.9586,0.122255,-395.991792,-395.984683,-395.983739,-396.022989,27.16,-1434.881532179,-1443.7513718941,-1452.0489234011,-1333.4622725811 -gdb_21728,[NH3+]CC1=NOC(=N)[N-]1,6.6413,1.32664,1.12062,6.0165,62.82,-0.2251,-0.0204,0.2047,1006.9385,0.108625,-412.00957,-412.002264,-412.00132,-412.041413,26.72,-1297.433215837,-1305.2902560261,-1312.9948115281,-1202.79670102 -gdb_21729,[NH3+]CC1=NOC([O-])=C1,6.23391,1.27155,1.11176,6.7648,61.85,-0.2303,-0.0245,0.2058,1020.4643,0.108643,-415.852297,-415.845098,-415.844154,-415.883995,26.527,-1359.618102719,-1367.54291388,-1375.2474693821,-1265.2507892631 -gdb_21730,[NH3+]CC1=NOC=C1[O-],3.66582,1.90929,1.30515,3.7135,59.66,-0.2205,-0.0049,0.2156,881.6396,0.109241,-415.84184,-415.834982,-415.834037,-415.872925,25.904,-1353.056241106,-1361.1950328361,-1368.8989608291,-1258.3042646331 -gdb_21731,C(c1c(non1)N)N,3.53787,1.91357,1.31326,5.1637,59.81,-0.2359,-0.0236,0.2123,885.8372,0.109339,-411.996617,-411.98946,-411.988516,-412.027953,26.778,-1289.30509176,-1297.25563079,-1304.960186292,-1194.35042988 -gdb_21732,[NH3+]CC1=NON=C1[O-],3.76494,1.94105,1.32586,6.3259,55.73,-0.2579,-0.0334,0.2245,856.2396,0.097227,-431.873265,-431.866582,-431.865638,-431.904254,24.818,-1224.171540087,-1231.530965639,-1238.642525136,-1135.736696717 -gdb_21733,c1c2c(no1)ocn2,5.63395,2.32031,1.64346,2.0649,53.32,-0.2603,-0.052,0.2083,675.3669,0.063339,-413.438627,-413.433766,-413.432822,-413.467572,18.712,-1100.721694517,-1106.559410744,-1111.891982226,-1031.3687723281 -gdb_21734,c1c2c(no1)onn2,5.56602,2.297,1.62599,3.347,52.03,-0.2868,-0.0985,0.1883,666.7991,0.049232,-429.43786,-429.432586,-429.431642,-429.467197,19.437,-951.63622377,-956.325598527,-961.065174004,-888.906659076 -gdb_21735,c1c2c(nco2)no1,5.62886,2.31588,1.6408,3.8359,53.26,-0.2645,-0.0552,0.2093,676.0063,0.063358,-413.43566,-413.430801,-413.429857,-413.464607,18.699,-1098.859875314,-1104.698846559,-1110.0314180411,-1029.508208143 -gdb_21736,c1c2c(co1)onn2,5.6316,2.2313,1.59811,2.8101,55.42,-0.2411,-0.0745,0.1665,688.6039,0.061743,-413.415821,-413.410601,-413.409657,-413.445,20.093,-1086.410724263,-1092.023164759,-1097.355736241,-1017.20463918 -gdb_21737,c1c2c(nno2)no1,5.64253,2.30037,1.63415,2.443,51.6,-0.2762,-0.1027,0.1734,664.2325,0.049482,-429.431758,-429.426659,-429.425715,-429.460889,19.145,-947.807163852,-952.606352684,-957.3459281611,-884.948332304 -gdb_21738,c1coc2c1onc2,5.55462,2.242,1.59729,3.0238,57.87,-0.2379,-0.0331,0.2048,705.4598,0.074936,-397.383542,-397.378455,-397.377511,-397.412665,19.86,-1214.7595325961,-1221.3446120421,-1227.270179529,-1139.140933042 -gdb_21739,c1coc2c1onn2,5.52229,2.32063,1.63398,4.1422,55.14,-0.2532,-0.062,0.1911,679.8931,0.061952,-413.424158,-413.418947,-413.418003,-413.453364,19.82,-1091.642266796,-1097.260354873,-1102.592926355,-1022.453124456 -gdb_21740,c1coc2c1cno2,5.57879,2.25676,1.60678,3.4942,56.63,-0.2361,-0.0152,0.2209,703.5414,0.074771,-397.384789,-397.37966,-397.378715,-397.413932,20.026,-1215.5420363191,-1222.1007603871,-1228.025700365,-1139.935986945 -gdb_21741,O1C=CC2=C1ON=N2,3.94896,2.01581,1.33456,4.0905,62.06,-0.2223,-0.0828,0.1395,802.9995,0.060723,-413.47313,-413.466964,-413.46602,-413.503687,22.218,-1122.3726375441,-1127.3914545261,-1132.724026008,-1054.0312598631 -gdb_21742,c1coc2n1cnn2,5.68934,2.36666,1.67139,6.2512,56.08,-0.2453,-0.0183,0.227,681.1321,0.075479,-393.582233,-393.577159,-393.576215,-393.611318,19.678,-1178.564813476,-1185.15742303,-1191.082990517,-1102.562178414 -gdb_21743,c1coc2n1ncn2,5.6289,2.43403,1.69925,3.3974,56.08,-0.2505,-0.0131,0.2374,673.6706,0.076166,-393.595215,-393.590215,-393.589271,-393.624257,19.268,-1186.711135314,-1193.350180534,-1199.275748021,-1110.681517365 -gdb_21744,c1coc2n1nnn2,5.79022,2.4188,1.7061,6.1285,52.6,-0.274,-0.0405,0.2335,657.5523,0.063252,-409.604015,-409.599094,-409.59815,-409.633018,18.655,-1043.62904317,-1049.428481348,-1054.76105283,-973.952326337 -gdb_21745,c1c2c(nco2)on1,5.69545,2.31275,1.64483,3.3872,53.42,-0.2573,-0.0498,0.2076,675.6501,0.06346,-413.438529,-413.433628,-413.432684,-413.467554,18.603,-1100.6601986351,-1106.472814502,-1111.805385984,-1031.357477166 -gdb_21746,c1nc2c(o1)nno2,5.62552,2.38719,1.67599,3.2853,50.79,-0.2705,-0.0785,0.1919,652.5138,0.050156,-429.475671,-429.470512,-429.469568,-429.504921,18.818,-975.362966569,-980.124504861,-984.864080338,-912.578808592 -gdb_21747,c1c2c(ocn2)on1,5.67439,2.31384,1.64362,1.9604,52.79,-0.2557,-0.0314,0.2243,676.5015,0.063095,-413.436491,-413.43153,-413.430586,-413.465544,18.908,-1099.381335293,-1105.1563006201,-1110.488872102,-1030.0961840761 -gdb_21748,O1C=NC2=C1ON=N2,3.95944,2.07503,1.3615,2.142,58.02,-0.2446,-0.0966,0.148,776.7583,0.049352,-429.532719,-429.526776,-429.525832,-429.563141,20.874,-1011.161100001,-1015.430671237,-1020.170246714,-949.112382572 -gdb_21749,c1nc2c(o1)non2,5.62892,2.39947,1.68233,3.6125,49.65,-0.3037,-0.0861,0.2177,650.702,0.050979,-429.457388,-429.452638,-429.451693,-429.486266,17.962,-963.890219522,-968.908408995,-973.647356963,-900.872628197 -gdb_21750,c1cn2c(n1)ocn2,5.62813,2.42793,1.6962,2.1261,56.4,-0.235,-0.0235,0.2115,674.825,0.0759,-393.590403,-393.58536,-393.584416,-393.61948,19.445,-1183.691562006,-1190.303624339,-1196.229191826,-1107.683906872 -gdb_21751,c1nnc2n1nco2,5.80802,2.41807,1.70727,4.5044,52.27,-0.2686,-0.0433,0.2253,656.4259,0.063823,-409.618069,-409.61317,-409.612226,-409.64708,18.447,-1052.448054656,-1058.261298032,-1063.593869514,-982.776357895 -gdb_21752,c1nc2n(n1)nco2,5.75672,2.49467,1.74045,2.5034,52.15,-0.2745,-0.0389,0.2356,648.151,0.064496,-409.629847,-409.625034,-409.62409,-409.658798,18.018,-1059.838855658,-1065.706064808,-1071.03863629,-990.129508357 -gdb_21753,c1nn2c(o1)nnn2,5.9132,2.4772,1.74582,5.235,48.8,-0.3067,-0.0641,0.2426,632.8313,0.051457,-425.636502,-425.631753,-425.630808,-425.665419,17.489,-915.410756709,-920.428946182,-925.16789415,-852.057448069 -gdb_21754,c12c(non1)onn2,5.4915,2.37128,1.65614,1.3054,49.01,-0.3119,-0.1328,0.1791,644.9344,0.036614,-445.451882,-445.446612,-445.445668,-445.481324,18.857,-811.830983624,-815.633688164,-819.780267636,-755.544681342 -gdb_21755,c1c2c(cno2)on1,5.73526,2.22612,1.60366,0,53.92,-0.2732,-0.0655,0.2077,688.3864,0.062811,-413.399299,-413.394348,-413.393404,-413.428368,18.897,-1076.043020565,-1081.824260982,-1087.156832464,-1006.767909492 -gdb_21756,c1c2c(nno2)on1,5.72947,2.30175,1.64207,2.136,51,-0.2864,-0.094,0.1925,662.7223,0.049846,-429.436286,-429.431255,-429.430311,-429.465392,18.8,-950.648524604,-955.490384048,-960.229959525,-887.774005331 -gdb_21757,c1c2cnoc2on1,5.73749,2.24179,1.61195,3.1573,53.21,-0.2715,-0.0431,0.2284,686.7226,0.062659,-413.405534,-413.400525,-413.399581,-413.434634,19.093,-1079.95553918,-1085.700384075,-1091.032955557,-1010.699880886 -gdb_21758,O1N=CC2=C1ON=N2,3.9347,2.01558,1.33283,4.2995,58.46,-0.2596,-0.105,0.1545,789.0451,0.048724,-429.492222,-429.486194,-429.48525,-429.522752,21.191,-985.7488680281,-989.965100999,-994.704676476,-923.767921571 -gdb_21759,c1cn2cnoc2n1,5.65689,2.36577,1.66814,4.3963,56.73,-0.2396,-0.0314,0.2082,682.8532,0.075437,-393.574352,-393.56927,-393.568326,-393.603446,19.683,-1173.619415047,-1180.2070045291,-1186.132572016,-1097.622427566 -gdb_21760,c1nnc2n1cno2,5.85056,2.35348,1.67834,5.2823,52.52,-0.268,-0.0536,0.2144,664.5243,0.063245,-409.600485,-409.595523,-409.594579,-409.629543,18.757,-1041.4139364,-1047.187646709,-1052.520218191,-971.771732562 -gdb_21761,c1nc2n(n1)cno2,5.77051,2.4246,1.70726,2.2108,52.59,-0.2819,-0.0474,0.2344,656.9102,0.064022,-409.615051,-409.610184,-409.60924,-409.644042,18.279,-1050.554232494,-1056.387556158,-1061.72012764,-980.869985553 -gdb_21762,c1noc2n1nnn2,5.94902,2.40366,1.71195,3.9151,49.11,-0.3049,-0.0761,0.2289,641.6143,0.050892,-425.619995,-425.615165,-425.614221,-425.648984,17.82,-905.052465646,-910.01982689,-914.759402367,-841.744337654 -gdb_21763,c12c(nno1)onn2,5.70687,2.37361,1.67637,0.0001,48.18,-0.298,-0.1206,0.1774,638.9117,0.036644,-445.469261,-445.464068,-445.463124,-445.498474,18.898,-822.736462535,-826.587485268,-830.73406474,-766.306460692 -gdb_21764,O1N=NC2=C1ON=N2,2.39403,1.24458,0.81887,0.7387,57.25,-0.2592,-0.0798,0.1794,1199.8234,0.033197,-445.56185,-445.553116,-445.552172,-445.600531,24.741,-880.836893336,-882.4659067,-886.612486172,-830.348146705 -gdb_21765,c1cn2c(n1)onn2,5.70581,2.42522,1.70185,2.7166,53.99,-0.2555,-0.0714,0.1841,659.6182,0.062712,-409.591574,-409.586557,-409.585612,-409.62063,19.1,-1035.822203701,-1041.561401015,-1046.893344988,-966.178744845 -gdb_21766,c1nnc2n1nno2,5.89742,2.40981,1.71076,2.9343,49.7,-0.2878,-0.0939,0.1939,642.0642,0.050423,-425.615378,-425.610462,-425.609518,-425.644413,18.246,-902.155256593,-907.068652063,-911.80822754,-838.875994015 -gdb_21767,c1nc2n(n1)nno2,5.80216,2.49184,1.74319,0.7033,49.89,-0.2983,-0.0882,0.2101,634.0971,0.051091,-425.630153,-425.625308,-425.624364,-425.659123,17.876,-911.426702068,-916.384650677,-921.124226154,-848.106651405 -gdb_21768,c12nnnn1nno2,5.97654,2.46725,1.74633,2.184,46.36,-0.327,-0.1152,0.2119,619.5816,0.037876,-441.632177,-441.627357,-441.626412,-441.661154,17.478,-764.09260894,-768.177065021,-772.323016984,-707.154324807 -gdb_21769,c1cnnccc1=O,4.0546,2.04327,1.38606,1.4224,67.4,-0.2457,-0.1177,0.128,810.0106,0.084699,-377.495885,-377.489592,-377.488648,-377.52665,22.939,-1272.984837688,-1279.701694024,-1286.220257516,-1191.6590437791 -gdb_21770,c1nc(=O)ncnn1,3.75754,2.51433,1.81481,3.4687,54.5,-0.2565,-0.1386,0.1179,674.1687,0.061022,-409.600768,-409.594916,-409.593972,-409.630764,21.083,-1041.591521447,-1046.806748746,-1052.139320228,-972.537921051 -gdb_21771,C#Cc1[nH]c(=O)on1,7.32563,1.38484,1.16467,5.4297,57.74,-0.2621,-0.0592,0.2028,910.9335,0.060208,-413.441652,-413.435189,-413.434244,-413.472371,23.52,-1102.619909242,-1107.452356051,-1112.784300024,-1034.380188019 -gdb_21772,c1[nH]c(=O)c(=O)on1,3.34892,2.53511,1.44287,5.5959,51.72,-0.2817,-0.079,0.2027,750.848,0.060965,-450.610187,-450.604025,-450.603081,-450.640858,22.133,-1071.701285794,-1076.721985303,-1082.054556785,-1003.175420467 -gdb_21773,C#Cc1[nH]c(=O)[nH]n1,7.069,1.38014,1.1547,2.6904,62.64,-0.2286,-0.0375,0.1911,929.2891,0.073192,-393.58885,-393.582149,-393.581204,-393.619682,24.74,-1182.717040529,-1188.28869294,-1194.213632918,-1107.8106636901 -gdb_21774,C1Cn2c1n[nH]c2=O,4.17089,2.19603,1.46545,3.8031,59.84,-0.2183,0.0201,0.2384,789.9429,0.098061,-394.783504,-394.776995,-394.776051,-394.815012,23.35,-1304.521557501,-1311.990797128,-1319.102356625,-1216.6684149741 -gdb_21775,c1c(=O)[nH]c(=O)[nH]n1,3.95612,2.05161,1.351,1.5987,55.13,-0.2755,-0.0736,0.2019,802.2765,0.074976,-430.783131,-430.777064,-430.776119,-430.813533,22.447,-1167.954263795,-1173.923129403,-1179.848069381,-1092.522034414 -gdb_21776,c1(=O)c(=O)[nH]nn[nH]1,3.40533,2.49348,1.43946,2.5137,52.69,-0.2785,-0.0712,0.2073,748.997,0.06201,-446.771472,-446.765389,-446.764445,-446.801977,21.957,-1012.03396502,-1017.103610231,-1022.436181713,-943.043743033 -gdb_21777,c1noc(=O)c(=O)o1,3.3539,2.61517,1.46941,3.5435,47.23,-0.3052,-0.1008,0.2044,728.734,0.047935,-470.473869,-470.467795,-470.466851,-470.504671,21.187,-998.431452427,-1002.618819984,-1007.358395461,-936.725354912 -gdb_21778,C#Cc1noc(=O)o1,7.26911,1.43566,1.19888,4.2545,54.33,-0.2866,-0.0751,0.2115,879.6099,0.047625,-433.310222,-433.304031,-433.303087,-433.340786,22.077,-1032.417339867,-1036.53191638,-1041.271491857,-970.817918882 -gdb_21779,C(#N)c1noc(=O)o1,7.30493,1.43969,1.20267,0.1523,48.71,-0.3214,-0.1061,0.2152,855.5134,0.036958,-449.40235,-449.396469,-449.395525,-449.432743,20.279,-941.624317675,-945.044241725,-949.190821197,-886.294966618 -gdb_21780,C1Cn2c1noc2=O,4.23752,2.20259,1.4766,6.2901,56.41,-0.2523,-0.0054,0.2468,773.9746,0.08523,-414.638898,-414.632727,-414.631783,-414.670335,22.081,-1226.050929542,-1232.843714467,-1239.362277959,-1144.8907980091 -gdb_21781,c1(=O)c(=O)onno1,3.40092,2.58232,1.46781,1.1808,44.91,-0.3259,-0.1176,0.2083,716.3611,0.034056,-486.463105,-486.456886,-486.455942,-486.494201,21.261,-843.072774207,-846.279972706,-850.426552178,-787.928538305 -gdb_21782,c1c(nncn1)C=O,5.73686,1.64653,1.27935,3.738,60.1,-0.2558,-0.1066,0.1492,848.5008,0.07295,-393.584376,-393.578168,-393.577224,-393.615181,21.62,-1179.9095652631,-1185.790579611,-1191.716147098,-1104.9862456811 -gdb_21783,c1c(ncnn1)C=O,5.74878,1.64107,1.27664,1.7512,59.62,-0.2547,-0.1161,0.1386,847.3336,0.073242,-393.590441,-393.58431,-393.583365,-393.621062,21.51,-1183.715407348,-1189.6447398891,-1195.569679867,-1108.67662611 -gdb_21784,c1c(nnnn1)C=O,5.94905,1.63219,1.28079,4.2299,56.01,-0.2741,-0.1343,0.1397,832.7419,0.059026,-409.574782,-409.568359,-409.567415,-409.606006,21.696,-1025.2850725731,-1030.141992233,-1035.474563715,-957.002053229 -gdb_21785,c1cnnc(n1)C=O,5.66787,1.68577,1.29932,4.8572,59.96,-0.2528,-0.0976,0.1552,841.06,0.072911,-393.585755,-393.57957,-393.578626,-393.616534,21.622,-1180.774900174,-1186.670347229,-1192.595914716,-1105.835265358 -gdb_21786,c1nc(nnn1)C=O,5.92324,1.68105,1.30943,3.7217,55.15,-0.2715,-0.1265,0.145,819.9828,0.060138,-409.607381,-409.601117,-409.600173,-409.638386,21.19,-1045.741238464,-1050.697932055,-1056.030503537,-977.320794649 -gdb_21787,C(=O)c1[nH]c(=O)[nH]n1,7.44094,1.32475,1.12454,1.5779,57,-0.2469,-0.0832,0.1637,939.1051,0.073335,-430.762552,-430.755949,-430.755005,-430.79356,23.43,-1155.0407560841,-1160.673276868,-1166.598844355,-1079.988797157 -gdb_21788,C(=O)c1[nH]c(=O)on1,7.61564,1.33305,1.13447,4.4332,51.5,-0.2798,-0.1053,0.1745,920.9651,0.060031,-450.612079,-450.605571,-450.604627,-450.643199,22.534,-1072.888532822,-1077.692114217,-1083.024685699,-1004.644419036 -gdb_21789,C(=O)c1noc(=O)o1,7.57896,1.37601,1.16457,2.19,47.61,-0.311,-0.1185,0.1924,891.0125,0.047506,-470.481913,-470.475677,-470.474733,-470.51285,21.145,-1003.4791348231,-1007.564845922,-1012.304421399,-941.857751023 -gdb_21790,c1cn[nH]c1CC=O,5.803,1.26069,1.11684,2.2695,64.65,-0.2438,-0.0368,0.207,1015.117,0.108434,-378.750333,-378.743117,-378.742173,-378.783579,25.118,-1432.3106278061,-1440.225398823,-1447.929954325,-1339.170721954 -gdb_21791,c1cnoc1CC=O,6.31886,1.17893,1.0958,2.116,61.31,-0.2556,-0.0434,0.2122,1029.1237,0.095005,-398.601991,-398.594931,-398.593987,-398.634876,24.251,-1351.4956262231,-1358.6197359,-1365.731295397,-1264.8667537551 -gdb_21792,c1c([nH]nn1)CC=O,6.0393,1.25132,1.11473,3.1823,60.63,-0.2604,-0.0478,0.2125,997.7768,0.096247,-394.785184,-394.778097,-394.777152,-394.818594,24.112,-1305.5757726211,-1312.682312046,-1319.793244034,-1218.916152212 -gdb_21793,c1c(onn1)CC=O,6.64955,1.16738,1.08576,2.277,57.94,-0.269,-0.0577,0.2112,1015.531,0.082391,-414.642531,-414.635495,-414.634551,-414.675178,23.878,-1228.3306697391,-1234.580659379,-1241.099222871,-1147.929824096 -gdb_21794,c1c(cn[nH]1)CC=O,6.12344,1.17123,1.05928,1.7358,64.11,-0.2403,-0.0222,0.2181,1056.0737,0.10843,-378.748885,-378.741668,-378.740724,-378.782135,25.131,-1431.401994774,-1439.316138282,-1447.020693784,-1338.264598958 -gdb_21795,c1c(nn[nH]1)CC=O,6.26729,1.17804,1.09227,3.8345,60.42,-0.2482,-0.0273,0.221,1026.989,0.096169,-394.787297,-394.780228,-394.779284,-394.820571,24.214,-1306.9016991381,-1314.0195337251,-1321.131093222,-1220.156737505 -gdb_21796,c1c(con1)CC=O,6.24007,1.1543,1.04626,2.6525,60.15,-0.2585,-0.0421,0.2164,1050.7216,0.095125,-398.597433,-398.590387,-398.589443,-398.63038,24.167,-1348.6354402011,-1355.7683350041,-1362.879894501,-1262.045473291 -gdb_21797,c1c(nno1)CC=O,6.37792,1.15808,1.07667,2.193,56.88,-0.2619,-0.052,0.2099,1023.9599,0.082487,-414.640856,-414.633837,-414.632893,-414.673823,23.756,-1227.279592164,-1233.5402494571,-1240.0588129491,-1147.079549401 -gdb_21798,c1nc([nH]n1)CC=O,6.22111,1.20559,1.12009,1.6374,59.96,-0.2581,-0.0406,0.2175,1010.808,0.096943,-394.81383,-394.806792,-394.805848,-394.847105,23.922,-1323.551395435,-1330.688682801,-1337.800242298,-1236.807061311 -gdb_21799,c1nc(on1)CC=O,6.80144,1.1872,1.08998,1.7178,56.56,-0.2726,-0.0497,0.2229,1010.4542,0.083484,-414.66586,-414.658944,-414.658,-414.698845,23.114,-1242.9698272001,-1249.29511792,-1255.813681412,-1162.7810795991 -gdb_21800,c1c[nH]nc1CC=O,6.11471,1.19285,1.08325,4.049,64.25,-0.2412,-0.0215,0.2197,1043.8208,0.108303,-378.752228,-378.745037,-378.744093,-378.785204,25.245,-1433.499757361,-1441.430216103,-1449.134771605,-1340.1904240791 -gdb_21801,c1[nH]nc(n1)CC=O,6.52968,1.1887,1.09389,4.7654,59.68,-0.2462,-0.0221,0.224,1024.0337,0.096785,-394.814462,-394.807459,-394.806515,-394.847102,24.041,-1323.947981123,-1331.107231304,-1338.218790801,-1236.805178784 -gdb_21802,c1c(n[nH]n1)CC=O,6.33054,1.1768,1.08683,2.3909,60.06,-0.2534,-0.0342,0.2191,1028.3911,0.096826,-394.792635,-394.785597,-394.784653,-394.82578,23.969,-1310.25134218,-1317.388629546,-1324.500189043,-1223.4254318861 -gdb_21803,c1conc1CC=O,6.22659,1.1903,1.08071,2.0675,60.32,-0.2612,-0.0419,0.2193,1028.9046,0.09511,-398.601246,-398.594224,-398.59328,-398.634116,24.209,-1351.028132018,-1358.176087037,-1365.287646534,-1264.389846915 -gdb_21804,c1nc(no1)CC=O,6.73338,1.17962,1.08381,2.9073,55.94,-0.2637,-0.0427,0.221,1013.5745,0.083542,-414.66502,-414.658162,-414.657218,-414.697507,23.126,-1242.4427196401,-1248.8044058821,-1255.322969374,-1161.941472557 -gdb_21805,c1c(non1)CC=O,6.32359,1.17958,1.08154,1.5579,56.64,-0.2737,-0.0649,0.2087,1015.456,0.082934,-414.623819,-414.616887,-414.615943,-414.656874,23.327,-1216.5887213311,-1222.903971907,-1229.422535399,-1136.4438993601 -gdb_21806,C(C=O)c1nnon1,6.80831,1.17394,1.08397,1.4196,53.05,-0.2786,-0.0845,0.1941,999.8042,0.070386,-430.666858,-430.659994,-430.65905,-430.699518,22.802,-1094.991909838,-1100.460650773,-1106.38621826,-1020.9765957791 -gdb_21807,c1cnn(c1)CC=O,6.47013,1.20256,1.11517,2.2026,64.33,-0.2478,-0.0391,0.2087,1027.9909,0.107825,-378.743679,-378.736488,-378.735543,-378.776951,24.866,-1428.13518292,-1436.065641662,-1443.769569655,-1335.011592302 -gdb_21808,c1cn(nn1)CC=O,6.81104,1.19992,1.10901,2.6527,60.46,-0.2683,-0.052,0.2163,1009.861,0.095748,-394.778922,-394.771908,-394.770964,-394.811742,23.904,-1301.6463112631,-1308.7986588451,-1315.910218342,-1214.616460544 -gdb_21809,c1ncn(n1)CC=O,7.04821,1.19379,1.09837,1.4955,59.63,-0.266,-0.0479,0.218,1013.3341,0.096464,-394.804469,-394.797408,-394.796464,-394.83817,23.612,-1317.677283686,-1324.800138345,-1331.911697842,-1231.200268396 -gdb_21810,c1nncn1CC=O,6.91835,1.15677,1.0789,3.6448,59.31,-0.2615,-0.0603,0.2012,1029.3682,0.095719,-394.791219,-394.784073,-394.783129,-394.824904,24.002,-1309.362789436,-1316.43230583,-1323.543865327,-1222.875734002 -gdb_21811,c1nnnn1CC=O,6.99977,1.19053,1.11361,3.5108,56.07,-0.2867,-0.0626,0.2241,993.1454,0.083636,-410.818522,-410.811561,-410.810617,-410.851713,23.003,-1177.891496319,-1184.187921625,-1190.706485117,-1097.4718254061 -gdb_21812,c1cnn(n1)CC=O,6.83382,1.22084,1.12737,2.1963,60.57,-0.261,-0.0425,0.2184,1001.6166,0.096212,-394.78658,-394.779486,-394.778541,-394.820695,23.658,-1306.451775185,-1313.553922047,-1320.664854035,-1220.2345486211 -gdb_21813,c1nnn(n1)CC=O,7.26428,1.22065,1.11937,0.8284,56.58,-0.2807,-0.0543,0.2263,983.4805,0.084185,-410.824383,-410.817508,-410.816564,-410.857212,22.706,-1181.569326568,-1187.919717648,-1194.4382811401,-1100.9224973971 -gdb_21814,C(C=O)n1nnnn1,7.35904,1.20576,1.1295,2.527,52.93,-0.2964,-0.0688,0.2276,968.3047,0.071152,-426.843748,-426.836814,-426.83587,-426.877919,22.168,-1045.116867009,-1050.541054805,-1056.466622292,-971.6895288831 -gdb_21815,c1n[nH]c(=O)n1C=O,3.77291,2.04175,1.32481,1.7037,53.74,-0.2555,-0.0556,0.1999,815.861,0.073794,-430.775379,-430.768951,-430.768006,-430.806221,22.732,-1163.089814027,-1168.832148886,-1174.757088864,-1087.933688606 -gdb_21816,c1noc(=O)n1C=O,3.86766,2.03062,1.33153,1.8122,50.13,-0.2916,-0.0718,0.2198,800.7707,0.060742,-450.628008,-450.621825,-450.620881,-450.658727,21.539,-1082.884123683,-1087.891645503,-1093.224216985,-1014.388378788 -gdb_21817,c1[nH]c(=O)n(n1)C=O,3.79752,2.06232,1.3365,5.0597,54.52,-0.2564,-0.0423,0.214,812.5647,0.073764,-430.773927,-430.767575,-430.766631,-430.804692,22.623,-1162.178670959,-1167.968696502,-1173.894263989,-1086.974227345 -gdb_21818,c1nn(c(=O)o1)C=O,3.92848,2.04974,1.34695,2.5208,50.54,-0.2827,-0.0563,0.2264,795.1668,0.061113,-450.643337,-450.637216,-450.636272,-450.674012,21.32,-1092.503209144,-1097.549636522,-1102.882208004,-1023.979853853 -gdb_21819,C(=O)n1c(=O)[nH]nn1,3.8241,2.07244,1.34405,3.0687,50.97,-0.2861,-0.0755,0.2106,795.4999,0.061061,-446.785626,-446.779307,-446.778362,-446.816433,21.959,-1020.915727406,-1025.837280493,-1031.169224466,-952.115013137 -gdb_21820,C(=O)n1c(=O)onn1,3.92152,2.06053,1.35077,0.7355,47.32,-0.3175,-0.096,0.2215,780.7822,0.047857,-466.641065,-466.634905,-466.633961,-466.671816,21.031,-942.473337352,-946.606111626,-951.345687103,-880.375046712 -gdb_21821,c1cn[nH]c1NC=O,6.06971,1.43848,1.16288,4.1651,62.91,-0.2228,-0.0102,0.2126,940.3557,0.097937,-394.819343,-394.812466,-394.811521,-394.850957,24.717,-1327.010852552,-1334.249168867,-1341.360100855,-1239.224225979 -gdb_21822,c1cnoc1NC=O,5.99368,1.51607,1.21001,5.9285,60.77,-0.24,-0.0293,0.2107,904.9003,0.084718,-414.668956,-414.662293,-414.661348,-414.700814,23.473,-1244.912595064,-1251.396645561,-1257.914581544,-1164.01664482 -gdb_21823,c1c(onn1)NC=O,6.28439,1.4899,1.20437,6.0318,57.4,-0.2562,-0.0498,0.2064,890.2732,0.071969,-430.710275,-430.703581,-430.702637,-430.741946,23.236,-1122.236468091,-1127.811885556,-1133.737453043,-1047.600547631 -gdb_21824,c1c(cn[nH]1)NC=O,5.89878,1.44675,1.1618,5.5531,62.56,-0.2193,0.0063,0.2256,940.5971,0.098315,-394.819428,-394.812698,-394.811754,-394.850813,24.469,-1327.064190817,-1334.3947509551,-1341.506310452,-1239.1338646831 -gdb_21825,c1c(nn[nH]1)NC=O,6.11848,1.49006,1.19824,0.7562,58.3,-0.2358,-0.0095,0.2264,902.5544,0.086425,-410.864265,-410.857834,-410.85689,-410.895268,23.147,-1206.595640506,-1213.224645582,-1219.743209074,-1124.802979901 -gdb_21826,c1c(con1)NC=O,5.97405,1.45882,1.1725,4.2847,58.01,-0.2402,-0.022,0.2182,918.9683,0.08516,-414.669791,-414.663297,-414.662353,-414.700942,23.301,-1245.436565079,-1252.0266645971,-1258.545228089,-1164.096965972 -gdb_21827,c1c(nno1)NC=O,6.09721,1.50216,1.20523,2.8518,54.58,-0.2537,-0.0481,0.2057,884.78,0.072779,-430.715723,-430.709354,-430.70841,-430.74674,22.555,-1125.6551371231,-1131.4344950131,-1137.3600625,-1050.608825777 -gdb_21828,c1nc(on1)NC=O,6.20454,1.55562,1.24378,4.0952,55.4,-0.27,-0.0436,0.2264,870.1343,0.073597,-430.737852,-430.731469,-430.730525,-430.76913,22.04,-1139.541283784,-1145.311856548,-1151.237424035,-1064.658752287 -gdb_21829,c1c[nH]nc1NC=O,5.98538,1.46595,1.17754,3.1385,62.47,-0.2246,0.0041,0.2287,932.2419,0.098477,-394.828199,-394.821552,-394.820608,-394.859382,24.302,-1332.568072256,-1339.950715641,-1347.062275138,-1244.510989304 -gdb_21830,c1c(n[nH]n1)NC=O,6.07072,1.49421,1.19907,3.3079,58.18,-0.2417,-0.0152,0.2266,902.5937,0.086941,-410.867802,-410.861332,-410.860388,-410.898897,23.057,-1208.815139839,-1215.419672064,-1221.938235556,-1127.080210062 -gdb_21831,C(=O)Nc1n[nH]nn1,6.36953,1.49052,1.20787,5.1551,54.93,-0.2614,-0.0356,0.2258,887.9354,0.074337,-426.899276,-426.89281,-426.891866,-426.931027,22.169,-1079.961186761,-1085.679048769,-1091.604616256,-1005.015276855 -gdb_21832,c1conc1NC=O,6.05267,1.46675,1.18064,0.619,58.36,-0.2557,-0.0243,0.2314,914.9752,0.085389,-414.677178,-414.670753,-414.669809,-414.708264,23.094,-1250.071974062,-1256.705371701,-1263.223935193,-1168.69158687 -gdb_21833,c1nc(no1)NC=O,6.31335,1.48985,1.2054,4.2393,54.32,-0.2688,-0.0379,0.231,891.0788,0.073503,-430.735863,-430.729491,-430.728546,-430.767106,22.104,-1138.293168383,-1144.070643746,-1149.995583724,-1063.388674071 -gdb_21834,c1c(non1)NC=O,6.02761,1.49905,1.20049,3.5785,54.56,-0.2745,-0.0535,0.221,887.7852,0.073164,-430.699228,-430.692917,-430.691973,-430.730261,22.249,-1115.304376168,-1121.1201295801,-1127.045697067,-1040.268104966 -gdb_21835,C(=O)Nc1nnon1,6.45536,1.48654,1.20829,4.0758,51.27,-0.2885,-0.0799,0.2087,873.9524,0.060429,-446.736321,-446.729977,-446.729033,-446.767622,21.694,-989.976396161,-994.882261523,-1000.214833005,-921.485671338 -gdb_21836,c1cn[nH]c1OC=O,7.93159,1.20478,1.07432,1.2253,57.79,-0.2526,-0.0236,0.229,1002.7769,0.085072,-414.689341,-414.682662,-414.681718,-414.72097,23.416,-1257.7043660291,-1264.178376382,-1270.696939874,-1176.664716224 -gdb_21837,c1cnoc1OC=O,8.00003,1.26514,1.1064,2.6924,55.31,-0.2656,-0.0392,0.2263,963.9456,0.071798,-434.540884,-434.534348,-434.533404,-434.572503,22.457,-1176.8172009111,-1182.492392307,-1188.417959794,-1102.508840149 -gdb_21838,O=COC1=CN=NO1,9.79858,0.956,0.87102,2.8589,58.18,-0.2695,-0.0881,0.1814,1157.401,0.057541,-450.618192,-450.610515,-450.609571,-450.651213,24.895,-1076.7244953391,-1080.7945187131,-1086.1270901951,-1009.6732761621 -gdb_21839,c1c(cn[nH]1)OC=O,7.77677,1.18399,1.06341,3.9091,57.41,-0.2538,-0.0098,0.2441,1012.0988,0.085187,-414.686791,-414.680112,-414.679168,-414.718599,23.338,-1256.1042180791,-1262.578228432,-1269.096791924,-1175.176892385 -gdb_21840,c1c(nn[nH]1)OC=O,8.21382,1.23761,1.08941,5.3774,54.4,-0.2631,-0.0247,0.2384,972.075,0.073102,-430.727172,-430.720695,-430.719751,-430.758605,22.35,-1132.8394876641,-1138.551074582,-1144.476642069,-1058.054220062 -gdb_21841,c1c(con1)OC=O,7.88009,1.17712,1.05814,1.0998,53.86,-0.2766,-0.0356,0.241,1000.8041,0.07181,-434.532949,-434.526443,-434.525499,-434.564606,22.365,-1171.837916996,-1177.531933662,-1183.457501149,-1097.5534015761 -gdb_21842,c1c(nno1)OC=O,8.20007,1.22942,1.08677,2.481,51.04,-0.2828,-0.0651,0.2177,960.4909,0.059377,-450.577136,-450.570709,-450.569765,-450.608628,21.795,-1050.9614858351,-1055.8158954591,-1061.1484669411,-982.950805397 -gdb_21843,c1nc(on1)OC=O,8.39363,1.29797,1.13081,1.6404,50.67,-0.2983,-0.0563,0.2419,930.2341,0.060326,-450.603725,-450.597342,-450.596398,-450.635341,21.253,-1067.6463226361,-1072.528342656,-1077.860914138,-999.713453314 -gdb_21844,c1c[nH]nc1OC=O,7.87077,1.24016,1.08834,5.6743,57.76,-0.2549,-0.0059,0.249,991.0882,0.08524,-414.695038,-414.688402,-414.687458,-414.726468,23.449,-1261.279284802,-1267.780278042,-1274.298841534,-1180.114760706 -gdb_21845,c1c(n[nH]n1)OC=O,8.30526,1.23204,1.08868,3.2847,53.78,-0.2723,-0.0284,0.2439,972.5489,0.073682,-430.732594,-430.726124,-430.72518,-430.764,22.185,-1136.241841462,-1141.957820943,-1147.88338843,-1061.439631117 -gdb_21846,c1conc1OC=O,8.0692,1.23685,1.08429,3.973,54.21,-0.2849,-0.0354,0.2495,977.7012,0.072034,-434.542025,-434.535577,-434.534633,-434.573398,22.339,-1177.5331886801,-1183.263600868,-1189.189168355,-1103.070460704 -gdb_21847,c1nc(no1)OC=O,8.41645,1.26662,1.11244,3.4536,49.88,-0.3036,-0.0519,0.2516,942.7491,0.060571,-450.604448,-450.598174,-450.59723,-450.635741,21.086,-1068.100011643,-1073.050430144,-1078.3830016261,-999.964456914 -gdb_21848,c1c(non1)OC=O,8.40997,1.22404,1.07841,1.5072,50.63,-0.3074,-0.0684,0.239,964.7808,0.059711,-450.561793,-450.555422,-450.554478,-450.593229,21.524,-1041.3336152481,-1046.223165376,-1051.555736858,-973.287794306 -gdb_21849,C(=O)Oc1nnon1,8.61041,1.25526,1.1072,1.2836,47.1,-0.3255,-0.0959,0.2296,931.1983,0.047295,-466.602569,-466.596288,-466.595344,-466.633945,20.818,-918.316750888,-922.3735965731,-927.11317205,-856.610653373 -gdb_21850,C#Cc1cn[nH]c1O,3.81669,1.91206,1.27388,2.2514,64.98,-0.2168,0.0146,0.2314,866.2556,0.084672,-377.511131,-377.504186,-377.503242,-377.542109,26.097,-1282.551839902,-1288.85956037,-1295.378123862,-1201.3597054101 -gdb_21851,C#Cc1c(cn[nH]1)O,3.65688,1.95746,1.27498,2.7241,66.92,-0.2167,-0.0196,0.1971,865.8826,0.084489,-377.504606,-377.49759,-377.496646,-377.535653,26.247,-1278.457343677,-1284.720511006,-1291.239074498,-1197.3085073061 -gdb_21852,C#Cc1c(nn[nH]1)O,3.7828,1.9424,1.2834,2.3667,63.46,-0.229,-0.0345,0.1945,849.356,0.072822,-393.546675,-393.540021,-393.539077,-393.577437,24.777,-1156.251848454,-1161.852993788,-1167.778561275,-1081.301545985 -gdb_21853,c1c(c2n(n1)CC2)O,4.08127,2.0761,1.40065,1.5887,64.93,-0.2056,0.0318,0.2374,834.1095,0.109403,-378.693802,-378.687145,-378.686201,-378.724907,24.568,-1396.8369165271,-1405.102465075,-1412.807020577,-1302.353513906 -gdb_21854,C1Cn2c1c(nn2)O,4.36452,2.0614,1.4256,3.7835,61.17,-0.2229,0.0064,0.2293,809.8677,0.09781,-394.737688,-394.731481,-394.730537,-394.768089,23.243,-1275.7716051571,-1283.430352502,-1290.541911999,-1187.223810167 -gdb_21855,OC1=CC(=N)C=NN1,3.99082,1.90402,1.28902,3.3219,66.03,-0.2047,-0.0306,0.1741,866.0969,0.097863,-394.788323,-394.781689,-394.780745,-394.818969,25.432,-1307.545523372,-1314.936324374,-1322.047883871,-1219.151468087 -gdb_21856,OC1=CC(=N)N=NN1,4.13828,1.91409,1.31088,5.6492,63.08,-0.2223,-0.0582,0.1641,841.8605,0.084476,-410.808117,-410.80125,-410.800306,-410.839277,25.269,-1171.362265174,-1177.717676326,-1184.236239818,-1089.668123482 -gdb_21857,OC1=CC(=N)N=NO1,2.26619,1.36359,0.90189,2.0402,55.46,-0.2558,-0.0289,0.2269,1167.463,0.06638,-430.781724,-430.771736,-430.770792,-430.821326,29.661,-1167.071358632,-1170.579761451,-1176.505328938,-1097.4122120511 -gdb_21858,OC1=CC(=N)NN=C1,3.94702,1.90455,1.28466,3.4887,66,-0.2072,-0.0483,0.1589,869.1387,0.097719,-394.790343,-394.783767,-394.782823,-394.820915,25.37,-1308.813091552,-1316.240288076,-1323.351847573,-1220.3726006011 -gdb_21859,OC1=CC(=O)N=NO1,2.30046,1.26532,0.83833,2.2593,49.63,-0.2662,-0.0582,0.208,1213.9899,0.054717,-450.681937,-450.672081,-450.671137,-450.722618,28.379,-1116.7250565441,-1119.427737807,-1124.7603092891,-1054.4805563071 -gdb_21860,OC1=CC=NNC1=N,3.41782,2.34528,1.39087,2.4955,66.15,-0.2039,-0.0386,0.1653,813.7676,0.098238,-394.788955,-394.782547,-394.781603,-394.819391,24.873,-1307.94210906,-1315.474727096,-1322.586286593,-1219.4162768851 -gdb_21861,OC1=CC=NOC1=N,3.57853,2.36461,1.4238,1.442,61.91,-0.2384,-0.0632,0.1752,785.7113,0.085193,-414.65203,-414.645889,-414.644945,-414.682278,23.491,-1234.2913777301,-1241.102987925,-1247.621551417,-1152.3851379961 -gdb_21862,c1cnoc(=O)c1O,3.59814,2.38411,1.43397,3.4973,56.5,-0.2602,-0.0777,0.1825,767.4281,0.073088,-434.54994,-434.543961,-434.543016,-434.580083,22.48,-1182.499922415,-1188.5246363241,-1194.4495763021,-1107.265358369 -gdb_21863,c1c(nnn1C=O)O,7.96586,1.33485,1.14327,3.9169,56.33,-0.2525,-0.0734,0.1791,928.9564,0.072446,-430.721562,-430.715065,-430.714121,-430.752383,23.265,-1129.319162174,-1135.018198912,-1140.943766399,-1054.149859064 -gdb_21864,c1c(c(cnn1)O)O,3.51964,2.29671,1.38981,5.0222,58.93,-0.23,-0.0269,0.2031,796.8605,0.085132,-414.675937,-414.66954,-414.668596,-414.706257,24.354,-1249.293235393,-1255.944203284,-1262.462766776,-1167.432176307 -gdb_21865,OC1=CN=NOC1=N,3.45932,2.38952,1.41329,3.5313,59.24,-0.2545,-0.0851,0.1694,776.7355,0.071651,-430.669302,-430.662801,-430.661857,-430.700097,24.009,-1096.525541834,-1102.222068536,-1108.147636023,-1021.3399234901 -gdb_21866,OC1=CNN=CC1=N,3.40897,2.30322,1.37453,4.7604,67.34,-0.1952,-0.0243,0.1709,820.2465,0.097971,-394.776419,-394.769804,-394.76886,-394.806996,25.43,-1300.075656236,-1307.478379909,-1314.589939406,-1211.6383028301 -gdb_21867,OC1=NC(=N)C=NN1,3.93476,2.0623,1.35311,3.7526,60.86,-0.2318,-0.0427,0.1891,819.9583,0.086768,-410.860459,-410.854115,-410.853171,-410.891067,23.827,-1204.207341252,-1210.890939611,-1217.409503103,-1122.166814592 -gdb_21868,OC1=NC(=N)C=NO1,4.04965,2.05713,1.36417,2.4215,57.26,-0.2638,-0.0654,0.1984,803.786,0.073158,-430.705592,-430.699369,-430.698425,-430.736191,22.969,-1119.297843444,-1125.168817648,-1131.094385135,-1043.989233336 -gdb_21869,OC1=NC(=N)N=NN1,4.12505,2.072,1.39273,4.2624,57.56,-0.2537,-0.0724,0.1814,791.5324,0.073923,-426.881535,-426.875284,-426.874339,-426.912251,23.135,-1068.828549592,-1074.681326035,-1080.606266013,-993.233167871 -gdb_21870,OC1=NC(=N)N=NO1,2.43378,1.30878,0.87777,0.9469,50.55,-0.2776,-0.0348,0.2428,1169.4585,0.055036,-446.856209,-446.846243,-446.845299,-446.896172,28.842,-1065.207195153,-1067.840222917,-1073.172794399,-1002.151953288 -gdb_21871,OC1=NC(=N)NN=N1,4.20165,2.06881,1.38625,1.7033,57.22,-0.2525,-0.089,0.1635,792.2728,0.074741,-426.888694,-426.882642,-426.881698,-426.919066,22.51,-1073.320886523,-1079.298537257,-1085.224104744,-997.509641706 -gdb_21872,OC1=NC(=N)ON=N1,4.22211,2.06955,1.3888,3.0724,53.93,-0.2771,-0.1159,0.1612,780.3645,0.060159,-446.731116,-446.72487,-446.723926,-446.762104,22.59,-986.710211816,-991.67757306,-997.010144542,-918.023076676 -gdb_21873,C(#N)c1nc([nH]n1)O,7.17222,1.38568,1.16131,6.1473,55.04,-0.2709,-0.0424,0.2285,905.0196,0.062973,-409.676885,-409.670668,-409.669724,-409.707329,22.463,-1089.355624,-1094.341810514,-1099.674381996,-1020.583147636 -gdb_21874,c1c(=O)nc(on1)O,4.07962,2.05789,1.36789,3.9905,51.6,-0.2688,-0.0814,0.1873,785.6154,0.060624,-450.597637,-450.591532,-450.590588,-450.628242,22.099,-1063.8260478441,-1068.882515366,-1074.215086848,-995.258766923 -gdb_21875,OC1=NC(=O)N=NO1,2.33275,1.3311,0.88728,1.6385,45.56,-0.2975,-0.0296,0.2679,1151.5556,0.044471,-466.765846,-466.756313,-466.755368,-466.80586,26.631,-1020.774537881,-1022.790724298,-1027.529672266,-964.488863108 -gdb_21876,c1(=O)[nH]nnc(n1)O,4.23264,2.07251,1.39127,3.4265,51.74,-0.2711,-0.0997,0.1714,773.4256,0.062395,-446.789041,-446.783153,-446.782209,-446.819332,21.482,-1023.058670641,-1028.2506801071,-1033.583251589,-953.934161728 -gdb_21877,c1nc(n(n1)C=O)O,3.75886,2.08117,1.33952,3.9764,54.35,-0.2698,-0.0538,0.216,811.4162,0.073746,-430.756066,-430.749724,-430.74878,-430.786794,22.591,-1150.97073271,-1156.767033343,-1162.69260083,-1075.743071263 -gdb_21878,OC1=NC=NNC1=N,3.4199,2.47872,1.43711,1.2274,61.57,-0.2223,-0.0532,0.1691,779.8732,0.086936,-410.852385,-410.8462,-410.845256,-410.882759,23.507,-1199.140833586,-1205.924205876,-1212.442769368,-1116.95346982 -gdb_21879,OC1=NC=NOC1=N,3.40737,2.52394,1.44993,2.1525,57.53,-0.256,-0.0781,0.1779,762.769,0.073279,-430.700425,-430.694255,-430.693311,-430.731027,22.77,-1116.055504441,-1121.959736622,-1127.885304109,-1040.74877686 -gdb_21880,c1nc(c(=O)on1)O,3.43521,2.53815,1.45966,4.0927,52.13,-0.277,-0.0927,0.1843,744.7442,0.061119,-450.598444,-450.592449,-450.591505,-450.628822,21.834,-1064.332447607,-1069.457941119,-1074.790512601,-995.622722143 -gdb_21881,c1cn(nc1O)C=O,5.25277,1.5271,1.18314,3.2796,61.03,-0.2489,-0.044,0.2049,915.9019,0.085182,-414.696449,-414.690024,-414.68908,-414.727178,23.738,-1262.164700001,-1268.79809764,-1275.316661132,-1180.560292096 -gdb_21882,c1nc(nn1C=O)O,5.84521,1.50375,1.19605,4.1837,56.03,-0.2633,-0.0621,0.2012,894.6799,0.073654,-430.75513,-430.748826,-430.747882,-430.785832,22.595,-1150.383384286,-1156.203530261,-1162.129097748,-1075.139407605 -gdb_21883,c1c(nn(n1)C=O)O,7.27624,1.39066,1.16752,3.7219,57.22,-0.2645,-0.0649,0.1996,913.2607,0.073385,-430.733716,-430.727388,-430.726444,-430.764376,22.736,-1136.94590656,-1142.750992319,-1148.676559806,-1061.675574501 -gdb_21884,C(=O)n1nc(nn1)O,7.89716,1.39851,1.18811,2.4816,52.39,-0.2862,-0.0911,0.1951,888.3005,0.061015,-446.769004,-446.762749,-446.761805,-446.799656,21.905,-1010.485272808,-1015.446986471,-1020.779557953,-941.587294644 -gdb_21885,c1c2n(nc1O)CC2,6.47439,1.64155,1.33865,2.5883,64.92,-0.2117,0.0286,0.2403,868.647,0.109739,-378.706658,-378.700274,-378.69933,-378.737313,24.196,-1404.904172231,-1413.341030736,-1421.045586238,-1310.13839056 -gdb_21886,C1Cn2c1nc(n2)O,6.70165,1.69391,1.38067,3.6975,60.15,-0.2278,0.0171,0.2449,835.2778,0.098259,-394.767915,-394.761678,-394.760734,-394.798636,23.011,-1294.7393197,-1302.3792417751,-1309.490801272,-1206.39232759 -gdb_21887,c1cc(nnc1O)O,5.86334,1.6105,1.26346,1.4255,59.64,-0.2354,-0.0515,0.1839,865.9959,0.085659,-414.695732,-414.689624,-414.688679,-414.725833,23.767,-1261.714776048,-1268.54709404,-1275.065030023,-1179.716292491 -gdb_21888,C#Cc1cc(n[nH]1)O,7.62578,1.28952,1.103,1.7016,67.18,-0.2251,-0.0217,0.2033,980.2014,0.084667,-377.513251,-377.506349,-377.505404,-377.544104,26.077,-1283.882158982,-1290.216862337,-1296.73479832,-1202.611585865 -gdb_21889,c1c([nH]nc1O)C#N,7.60191,1.29735,1.10822,2.8889,60.96,-0.2494,-0.0472,0.2022,952.4084,0.074413,-393.615585,-393.60908,-393.608136,-393.646247,23.874,-1199.493493644,-1205.188137819,-1211.113705306,-1124.4804402751 -gdb_21890,OC1=NNC(=N)C=C1,5.67225,1.60779,1.25271,2.3207,65.61,-0.2022,-0.0526,0.1497,888.9849,0.097983,-394.796642,-394.790152,-394.789208,-394.82716,25.192,-1312.765770743,-1320.246933041,-1327.358492538,-1224.291394306 -gdb_21891,OC1=NNC(=N)C=N1,5.86853,1.66122,1.29472,0.7737,61.74,-0.2136,-0.079,0.1346,853.2639,0.08629,-410.844351,-410.838009,-410.837065,-410.874906,24.075,-1194.09942628,-1200.784279657,-1207.302843149,-1112.0256416431 -gdb_21892,c1cc(n[nH]c1=O)O,5.73297,1.61213,1.25829,3.0255,59.81,-0.2266,-0.0636,0.163,866.5222,0.086164,-414.703352,-414.697149,-414.696204,-414.733638,23.808,-1266.496394628,-1273.2690992651,-1279.787035248,-1184.614000236 -gdb_21893,c1c(=O)[nH]nc(n1)O,5.92381,1.6623,1.29805,2.5132,55.95,-0.2408,-0.0876,0.1532,832.5135,0.074335,-430.747841,-430.741786,-430.740842,-430.778088,22.763,-1145.809471185,-1151.785866901,-1157.711434388,-1070.279977909 -gdb_21894,c1c([nH]nc1O)C=O,7.65737,1.28548,1.1007,1.2553,60.83,-0.2397,-0.0676,0.1722,970.5012,0.085275,-414.694059,-414.687388,-414.686444,-414.724961,24.399,-1260.664953491,-1267.143983916,-1273.662547408,-1179.1691046431 -gdb_21895,C#Cc1c[nH]nc1O,3.79061,1.90568,1.26814,2.4563,65.34,-0.2174,0.0009,0.2183,871.4974,0.084691,-377.512688,-377.50578,-377.504836,-377.543566,26.183,-1283.528871415,-1289.859809716,-1296.378373208,-1202.273986023 -gdb_21896,c1c(c(n[nH]1)O)C#N,3.77989,1.92968,1.2775,5.641,59.33,-0.2504,-0.0225,0.2279,845.4166,0.074762,-393.618946,-393.612519,-393.611575,-393.649586,23.68,-1201.602551393,-1207.34614127,-1213.271708757,-1126.5756928261 -gdb_21897,c1c(c(n[nH]1)O)C=O,3.61271,1.8737,1.2338,3.7757,59.05,-0.2447,-0.0402,0.2045,879.4657,0.085509,-414.69377,-414.687102,-414.686157,-414.72473,24.343,-1260.48360339,-1266.964516342,-1273.482452325,-1179.0241500641 -gdb_21898,OC1=NNC=CC1=N,3.37771,2.39917,1.40278,4.648,66.16,-0.1993,-0.021,0.1783,808.4357,0.098533,-394.794414,-394.787931,-394.786987,-394.82486,25.123,-1311.367680691,-1318.853235552,-1325.964795049,-1222.848123606 -gdb_21899,C#Cc1c(n[nH]n1)O,3.80365,1.9689,1.29735,1.6677,61.62,-0.2328,-0.025,0.2078,842.7956,0.073139,-393.549805,-393.543125,-393.542181,-393.580555,24.822,-1158.215951624,-1163.800781724,-1169.726349211,-1083.2581190471 -gdb_21900,C(#N)c1c(n[nH]n1)O,3.7981,1.99204,1.3067,5.4018,55.71,-0.2671,-0.0502,0.2169,817.6575,0.062994,-409.652808,-409.646568,-409.645624,-409.683332,22.499,-1074.247089807,-1079.218843614,-1084.551415096,-1005.524814163 -gdb_21901,C(=O)c1c(n[nH]n1)O,3.68794,1.91239,1.25935,4.4227,55.42,-0.2554,-0.0607,0.1946,853.1249,0.073641,-430.726315,-430.719795,-430.718851,-430.757232,23.239,-1132.301712451,-1137.986316482,-1143.911883969,-1057.192650205 -gdb_21902,C#Cc1cc(no1)O,7.83967,1.30538,1.11905,1.7108,63.86,-0.2498,-0.0461,0.2036,958.1457,0.071756,-397.361725,-397.355146,-397.354202,-397.392402,24.606,-1201.069168743,-1206.718004761,-1212.643572248,-1126.425718175 -gdb_21903,c1c(onc1O)C#N,7.79827,1.31305,1.12382,3.757,57.45,-0.2824,-0.0734,0.209,931.4913,0.061327,-413.460692,-413.454465,-413.453521,-413.491198,22.57,-1114.567680602,-1119.548219535,-1124.880791017,-1046.194299962 -gdb_21904,OC1=NOC(=N)C=C1,5.61924,1.64832,1.27447,2.6342,61.8,-0.2343,-0.0733,0.161,864.723,0.084574,-414.645534,-414.63915,-414.638206,-414.676137,24.231,-1230.215079266,-1236.874204774,-1243.392768266,-1148.531605227 -gdb_21905,OC1=NOC(=N)C=N1,5.79704,1.70002,1.31453,1.0106,57.57,-0.2517,-0.0969,0.1548,830.774,0.072829,-430.691831,-430.685582,-430.684637,-430.722465,23.139,-1110.662692095,-1116.517351065,-1122.442291043,-1035.376044802 -gdb_21906,C#Cc1nc(no1)O,7.5093,1.38616,1.17016,3.149,58.81,-0.2662,-0.066,0.2002,910.9557,0.060241,-413.423301,-413.416894,-413.41595,-413.453885,23.389,-1091.104491583,-1095.972078896,-1101.304650378,-1022.7800566451 -gdb_21907,C(#N)c1nc(no1)O,7.50111,1.39254,1.1745,2.7756,52.87,-0.2967,-0.0957,0.201,885.963,0.04963,-429.518512,-429.512429,-429.511485,-429.548924,21.505,-1002.246079638,-1006.427799614,-1011.167375091,-940.191087119 -gdb_21908,c1cc(=O)onc1O,5.69558,1.64692,1.27752,4.4059,55.92,-0.2593,-0.0873,0.172,845.0994,0.072431,-434.545669,-434.539476,-434.538532,-434.57609,23.213,-1179.819831476,-1185.710258459,-1191.635825946,-1104.759714932 -gdb_21909,c1c(=O)onc(n1)O,5.87716,1.69768,1.31719,2.4159,51.9,-0.275,-0.1133,0.1616,811.8209,0.060622,-450.588878,-450.582814,-450.58187,-450.619329,22.169,-1058.3296965131,-1063.411891904,-1068.744463386,-989.665779206 -gdb_21910,c1c(onc1O)C=O,7.79499,1.29081,1.10743,3.7112,56.94,-0.2749,-0.0853,0.1896,956.1944,0.071939,-434.536296,-434.529783,-434.528839,-434.567223,23.347,-1173.938189619,-1179.627813722,-1185.553381209,-1099.195592629 -gdb_21911,C(=O)c1nc(no1)O,7.65381,1.35728,1.15284,3.6952,52.01,-0.2875,-0.1054,0.1821,912.3009,0.060331,-450.597429,-450.591037,-450.590093,-450.628309,22.3,-1063.695525972,-1068.571898411,-1073.904469893,-995.300810026 -gdb_21912,C#Cc1conc1O,3.80581,1.90493,1.2695,1.1864,61.05,-0.2453,-0.028,0.2173,857.4655,0.071814,-397.361082,-397.354475,-397.353531,-397.391829,24.734,-1200.665680456,-1206.296946222,-1212.222513709,-1126.066155518 -gdb_21913,c1c(c(no1)O)C#N,3.79151,1.9281,1.27813,2.5662,55.32,-0.2871,-0.0532,0.2339,832.1509,0.061627,-413.464232,-413.458025,-413.45708,-413.49479,22.488,-1116.789062462,-1121.782151575,-1127.114095548,-1048.44831229 -gdb_21914,c1c(c(no1)O)C=O,3.61874,1.87164,1.23361,1.7746,54.61,-0.2648,-0.0656,0.1992,867.0789,0.072257,-434.539298,-434.53278,-434.531835,-434.570275,23.279,-1175.821971637,-1181.508458195,-1187.433398173,-1101.110750097 -gdb_21915,c1conc(c1=O)O,3.38763,2.42325,1.41271,2.8034,56.23,-0.2555,-0.0639,0.1917,776.901,0.07278,-434.530794,-434.524673,-434.523729,-434.56112,22.975,-1170.4856351011,-1176.421242732,-1182.346810219,-1095.365905202 -gdb_21916,OC1CN2N=CC=C12,5.08711,1.79739,1.41683,1.3183,64.26,-0.2459,0.0157,0.2616,835.2701,0.109807,-378.696417,-378.690051,-378.689107,-378.727091,23.948,-1398.477852562,-1406.926006229,-1414.630561731,-1303.723993562 -gdb_21917,OC1CN2N=CN=C12,5.16834,1.84177,1.44706,2.5019,59.52,-0.2645,0.0015,0.266,807.3049,0.098212,-394.753396,-394.747159,-394.746215,-394.784026,22.861,-1285.628516529,-1293.268438604,-1300.379998101,-1197.2244211 -gdb_21918,OC1CN2N=NC=C12,5.22631,1.79,1.42242,3.6486,60.24,-0.2614,-0.0035,0.2579,816.2163,0.097642,-394.729775,-394.723546,-394.722602,-394.760307,23.085,-1270.80612644,-1278.451068587,-1285.562628084,-1182.3405351291 -gdb_21919,c1c(c([nH]n1)CO)O,3.33432,1.84219,1.20935,2.4625,60.1,-0.206,0.0248,0.2308,929.6563,0.108251,-415.861201,-415.853448,-415.852504,-415.89369,27.602,-1365.2054428551,-1372.7826140301,-1380.487169532,-1271.334489018 -gdb_21920,C(c1c(nn[nH]1)O)O,3.58408,1.80385,1.21994,4.2334,56.51,-0.2224,0.0018,0.2242,908.309,0.096578,-431.906612,-431.899239,-431.898295,-431.938841,26.161,-1245.0970827101,-1252.0235270521,-1259.1350865491,-1157.4403505001 -gdb_21921,C(c1c(nno1)O)O,3.61406,1.92915,1.293,2.5445,52.98,-0.2485,-0.0446,0.2039,855.2525,0.082761,-451.758862,-451.751481,-451.750537,-451.791202,25.741,-1164.6535664551,-1170.686437981,-1177.205001473,-1083.8040518771 -gdb_21922,c1c(c([nH]n1)O)CO,3.77556,1.86484,1.29166,1.8665,59.04,-0.2131,0.0364,0.2495,881.6558,0.109654,-415.872085,-415.865092,-415.864148,-415.903301,26.262,-1372.0352508111,-1380.089328826,-1387.793884328,-1277.365478017 -gdb_21923,c1c([nH]nc1O)CO,6.79975,1.22176,1.06621,1.4423,59.9,-0.2197,0.0178,0.2374,1038.645,0.108837,-415.874484,-415.867102,-415.866158,-415.906389,27.169,-1373.5406449021,-1381.3506219161,-1389.055177418,-1279.3032258091 -gdb_21924,c1c(onc1O)CO,5.43447,1.31727,1.07822,1.1684,56.41,-0.2528,-0.0077,0.2451,1012.1864,0.095653,-435.725372,-435.718189,-435.717245,-435.757266,26.019,-1292.2424613891,-1299.2887599501,-1306.400319447,-1204.73570383 -gdb_21925,c1c(nncn1)CO,5.28062,1.602,1.23861,3.084,61.33,-0.2354,-0.0699,0.1656,901.6491,0.096616,-394.778287,-394.771343,-394.770398,-394.810342,24.302,-1301.247843048,-1308.44411626,-1315.555048248,-1213.7379479441 -gdb_21926,c1c(ncnn1)CO,5.35925,1.58018,1.2297,4.3854,61.35,-0.2346,-0.0691,0.1656,905.8256,0.096616,-394.779471,-394.772554,-394.77161,-394.811245,24.275,-1301.990813704,-1309.204029659,-1316.315589156,-1214.3045885711 -gdb_21927,c1c(nnnn1)CO,5.47041,1.59002,1.24148,5.7701,57.67,-0.254,-0.0883,0.1657,884.4502,0.082908,-410.773099,-410.766052,-410.765107,-410.805077,24.237,-1149.388155012,-1155.630614544,-1162.148550527,-1068.207315682 -gdb_21928,c1c(c(n[nH]1)O)CO,3.50473,1.76536,1.18292,0.9966,59.32,-0.2142,0.0338,0.248,941.0905,0.108237,-415.870226,-415.862484,-415.86154,-415.903267,27.646,-1370.86871158,-1378.452785354,-1386.157340856,-1277.3441427111 -gdb_21929,c1c(c(no1)O)CO,3.51703,1.76767,1.18508,3.0578,55.62,-0.2519,0.002,0.254,926.8498,0.095504,-435.720906,-435.713554,-435.71261,-435.75321,26.136,-1289.4400061951,-1296.380255735,-1303.491815232,-1202.190527326 -gdb_21930,C(c1[nH]nc(n1)O)O,7.01545,1.30138,1.10568,4.4744,55.37,-0.2289,0.018,0.2469,988.1744,0.097008,-431.940321,-431.932888,-431.931944,-431.97306,26.087,-1266.249783591,-1273.138577393,-1280.25013689,-1178.913080971 -gdb_21931,C(c1nc(no1)O)O,6.85559,1.30002,1.12643,2.378,51.84,-0.2701,-0.0268,0.2433,970.9265,0.084034,-451.790591,-451.783467,-451.782523,-451.822964,24.947,-1184.5637995161,-1190.757940855,-1197.2765043471,-1103.734992735 -gdb_21932,c1cnnc(n1)CO,5.22996,1.66285,1.2716,3.6849,61.94,-0.2505,-0.0849,0.1656,884.0325,0.096723,-394.782809,-394.776097,-394.775153,-394.814262,23.986,-1304.085438746,-1311.427294046,-1318.538853543,-1216.197783224 -gdb_21933,c1nc(nnn1)CO,5.44835,1.65597,1.28,2.4676,57.63,-0.2671,-0.1056,0.1615,863.3936,0.083828,-410.806923,-410.800033,-410.799088,-410.839557,23.588,-1170.613019428,-1176.953997873,-1183.471933856,-1089.8438260021 -gdb_21934,C(c1[nH]c(=O)[nH]n1)O,5.05883,1.43858,1.14903,4.3077,56.08,-0.2208,0.01,0.2307,962.0047,0.097019,-431.954171,-431.946822,-431.945878,-431.986171,26.2,-1274.940783241,-1281.882287799,-1288.993847296,-1187.1403514701 -gdb_21935,c1c(n[nH]c1O)CO,5.31696,1.31014,1.08066,1.918,59.9,-0.2156,0.0366,0.2521,1028.2029,0.10799,-415.866527,-415.858806,-415.857862,-415.898908,27.828,-1368.547555789,-1376.144807252,-1383.8493627541,-1274.6088309801 -gdb_21936,c1c(c(n[nH]1)CO)O,3.6314,1.91385,1.30388,1.7042,59.46,-0.2095,0.018,0.2275,877.6942,0.1094,-415.867909,-415.860843,-415.859899,-415.899156,26.669,-1369.414773227,-1377.423043085,-1385.127598587,-1274.764453212 -gdb_21937,C(c1c(n[nH]n1)O)O,3.33803,1.86316,1.2963,2.2491,55.77,-0.2396,-0.0077,0.2319,886.5495,0.097124,-431.912378,-431.905024,-431.90408,-431.944757,26.174,-1248.715299604,-1255.653666617,-1262.765226114,-1161.152693744 -gdb_21938,OCC1=NOC(=N)O1,7.01974,1.3206,1.12107,1.4831,53.66,-0.261,-0.015,0.246,971.547,0.083242,-451.773511,-451.766442,-451.765498,-451.805262,24.891,-1173.845945796,-1180.07460013,-1186.593163622,-1092.626828417 -gdb_21939,C(c1[nH]c(=O)on1)O,7.13411,1.27934,1.09324,6.8173,52.5,-0.2564,-0.0018,0.2546,984.8915,0.083398,-451.803412,-451.79601,-451.795065,-451.836445,25.318,-1192.609092405,-1198.628786242,-1205.146722225,-1112.1944415641 -gdb_21940,C(c1noc(=O)o1)O,7.13726,1.31994,1.12173,5.2601,48.93,-0.2863,-0.0172,0.2691,953.2026,0.07094,-471.676354,-471.6693,-471.668356,-471.708539,23.872,-1125.1499923781,-1130.499506603,-1136.42507409,-1050.940778038 -gdb_21941,C(c1c(non1)O)O,3.59385,1.79042,1.20696,2.7879,52.17,-0.2766,-0.043,0.2336,900.9093,0.083338,-451.745365,-451.738204,-451.73726,-451.777298,25.292,-1156.184077482,-1162.355000988,-1168.87356448,-1075.079166741 -gdb_21942,c1cn[nH]c1CCO,6.71017,1.0368,0.96478,2.4235,66.64,-0.2342,0.0241,0.2583,1178.5003,0.132473,-379.937415,-379.929613,-379.928669,-379.970684,27.678,-1549.36364663,-1558.687802861,-1567.578350373,-1442.8672117131 -gdb_21943,c1cnoc1CCO,6.88404,1.07093,0.98112,2.5196,63.49,-0.2547,-0.0098,0.2449,1144.4836,0.119246,-399.790492,-399.782884,-399.78194,-399.823451,26.681,-1469.439080318,-1477.9964205511,-1486.293972058,-1369.4856817441 -gdb_21944,c1c([nH]nn1)CCO,6.98328,1.03425,0.9646,4.5081,62.85,-0.2529,0.0002,0.2531,1158.3738,0.120332,-395.973372,-395.965728,-395.964784,-396.006485,26.655,-1423.322816399,-1431.856938799,-1440.154490306,-1323.1058640451 -gdb_21945,c1c(onn1)CCO,7.22144,1.06118,0.97696,3.5617,60.05,-0.2718,-0.0376,0.2342,1127.9914,0.106676,-415.832124,-415.824528,-415.823584,-415.865066,26.24,-1346.9593636621,-1354.63505375,-1362.339609252,-1253.372671402 -gdb_21946,c1c(cn[nH]1)CCO,6.75459,1.01237,0.9416,2.2791,66.32,-0.2358,0.0238,0.2596,1197.2513,0.132446,-379.93514,-379.92734,-379.926396,-379.968347,27.722,-1547.936063655,-1557.2614749041,-1566.152022416,-1441.4007231801 -gdb_21947,c1c(nn[nH]1)CCO,6.85347,1.04177,0.96809,3.3191,62.9,-0.2492,-0.0023,0.2469,1156.8411,0.120443,-395.97472,-395.967161,-395.966217,-396.007694,26.685,-1424.168698531,-1432.756159196,-1441.053710703,-1323.8645224261 -gdb_21948,c1c(con1)CCO,6.83914,1.00942,0.93703,2.9016,62.54,-0.2574,-0.0114,0.2461,1183.9329,0.119271,-399.785245,-399.777636,-399.776692,-399.818305,26.646,-1466.146540595,-1474.703253319,-1483.000804826,-1366.2565204301 -gdb_21949,c1c(nno1)CCO,6.88827,1.03643,0.96049,2.5095,59.44,-0.2656,-0.0415,0.2241,1146.8196,0.106851,-415.829764,-415.822269,-415.821325,-415.862616,26.156,-1345.4784424221,-1353.217510919,-1360.922066421,-1251.8352743521 -gdb_21950,c1nc([nH]n1)CCO,6.97612,1.05882,0.97868,2.0273,62.39,-0.2565,0.0093,0.2658,1145.3497,0.121274,-396.002313,-395.994776,-395.993831,-396.035405,26.345,-1441.483554368,-1450.084820231,-1458.381744229,-1341.253424325 -gdb_21951,c1nc(on1)CCO,7.64773,1.08241,0.95945,2.4366,58.65,-0.2789,-0.0239,0.255,1129.3685,0.1076,-415.855848,-415.848338,-415.847394,-415.88923,25.586,-1361.846387178,-1369.57604304,-1377.280598542,-1268.5357988781 -gdb_21952,c1c[nH]nc1CCO,6.6749,1.04397,0.9694,2.8859,66.56,-0.2415,0.0244,0.2659,1175.6868,0.132255,-379.937794,-379.929953,-379.929008,-379.971475,27.839,-1549.601472541,-1558.9011559211,-1567.791075924,-1443.363571332 -gdb_21953,c1[nH]nc(n1)CCO,7.00549,1.07662,0.9868,3.1438,62.35,-0.2592,0.0096,0.2688,1136.9776,0.12096,-396.001457,-395.993881,-395.992936,-396.034362,26.514,-1440.946406664,-1449.523199676,-1457.820123674,-1340.5989324381 -gdb_21954,c1c(n[nH]n1)CCO,6.97301,1.04223,0.97156,1.3423,62.39,-0.2618,-0.004,0.2579,1154.265,0.120953,-395.979656,-395.972032,-395.971088,-396.012968,26.473,-1427.266082955,-1435.812755535,-1444.110307042,-1327.1740048921 -gdb_21955,C(CO)c1n[nH]nn1,7.06199,1.06627,0.99462,1.3936,58.8,-0.2706,-0.0288,0.2418,1118.6723,0.108877,-412.020443,-412.013037,-412.012092,-412.053597,25.449,-1304.256121194,-1312.050410483,-1319.754338476,-1210.442270676 -gdb_21956,c1conc1CCO,7.24909,1.06214,0.93712,1.4322,62.65,-0.2612,-0.0064,0.2548,1166.4487,0.119062,-399.788574,-399.780947,-399.780003,-399.821672,26.82,-1468.235518056,-1476.7809356181,-1485.078487125,-1368.369343233 -gdb_21957,c1nc(no1)CCO,7.03483,1.06668,0.98416,2.2378,58.63,-0.2734,-0.0278,0.2456,1124.6161,0.107943,-415.854064,-415.846702,-415.845758,-415.886761,25.501,-1360.726911122,-1368.549438316,-1376.253993818,-1266.986479157 -gdb_21958,c1c(non1)CCO,7.52181,1.05272,0.93414,2.699,58.9,-0.2776,-0.0423,0.2353,1151.3169,0.106977,-415.812817,-415.805309,-415.804365,-415.845908,25.877,-1334.844047399,-1342.5749582791,-1350.2795137811,-1241.3508539801 -gdb_21959,C(CO)c1nnon1,7.06973,1.0637,0.98647,2.3369,55.71,-0.2871,-0.0734,0.2136,1108.8661,0.094864,-431.857319,-431.84997,-431.849026,-431.890141,25.142,-1214.1652815731,-1221.106786131,-1228.218345628,-1126.8806622 -gdb_21960,c1cnn(c1)CCO,6.6014,1.10784,1.02091,1.0263,66.92,-0.2399,0.021,0.261,1129.0027,0.132427,-379.933044,-379.925419,-379.924475,-379.966024,27.175,-1546.620804791,-1556.056030115,-1564.946577627,-1439.943019773 -gdb_21961,c1cn(nn1)CCO,6.81307,1.10198,1.02554,3.0896,62.87,-0.2587,-0.0019,0.2567,1108.807,0.12033,-395.969262,-395.961759,-395.960815,-396.002219,26.239,-1420.743754409,-1429.366355578,-1437.663907085,-1320.428910651 -gdb_21962,c1ncn(n1)CCO,6.96073,1.10359,1.01942,2.3734,62.32,-0.2621,0.006,0.2681,1108.5653,0.121178,-395.994886,-395.987453,-395.986509,-396.027607,25.88,-1436.823045025,-1445.4895718241,-1453.787123331,-1336.360109143 -gdb_21963,c1nncn1CCO,6.94065,1.07704,1.00547,5.699,61.73,-0.2499,0.0162,0.2661,1121.1384,0.120315,-395.982031,-395.974421,-395.973477,-396.01507,26.304,-1428.75641683,-1437.311874536,-1445.609426043,-1328.49302881 -gdb_21964,c1nnnn1CCO,7.06996,1.09995,1.02456,4.7431,58.66,-0.2843,-0.0179,0.2663,1090.2128,0.108308,-412.01028,-412.002881,-412.001937,-412.043188,25.293,-1297.8787472271,-1305.677429079,-1313.381984581,-1203.910529495 -gdb_21965,c1cnn(n1)CCO,6.79005,1.13495,1.05363,1.5093,63.11,-0.2598,-0.0026,0.2572,1090.5874,0.120736,-395.97608,-395.968518,-395.967574,-396.009281,26.013,-1425.022110771,-1433.607688909,-1441.905240416,-1324.860379209 -gdb_21966,c1nnn(n1)CCO,7.189,1.12997,1.0472,3.1025,59.05,-0.2879,-0.0254,0.2625,1073.6832,0.108617,-412.015332,-412.00789,-412.006946,-412.048397,25.081,-1301.048922695,-1308.82062166,-1316.5251771621,-1207.1792238761 -gdb_21967,C(CO)n1nnnn1,7.31646,1.1262,1.05545,4.6819,55.29,-0.3004,-0.0473,0.2531,1054.2623,0.095755,-428.036303,-428.028908,-428.027963,-428.069497,24.476,-1165.60424259,-1172.516254225,-1179.627186213,-1078.192866399 -gdb_21968,c1cc([nH]c1)N(=O)=O,5.333,1.71629,1.29842,4.5438,63.79,-0.2488,-0.0775,0.1713,848.3468,0.085713,-414.619764,-414.613625,-414.61268,-414.650298,22.756,-1214.044172336,-1220.857037549,-1227.374973532,-1132.317400176 -gdb_21969,c1cc(oc1)N(=O)=O,5.44078,1.74353,1.3204,4.8973,59.02,-0.2676,-0.0884,0.1793,826.767,0.072826,-434.476794,-434.470778,-434.469834,-434.507435,21.629,-1136.600149101,-1142.601645177,-1148.527212664,-1061.678084537 -gdb_21970,c1c(ocn1)N(=O)=O,5.6254,1.7395,1.32865,2.8899,53.78,-0.2935,-0.1027,0.1908,805.5885,0.061363,-450.531303,-450.525428,-450.524484,-450.561932,20.427,-1022.200865838,-1027.40166043,-1032.734231912,-953.648645133 -gdb_21971,c1coc(n1)N(=O)=O,5.58266,1.79477,1.35814,4.8413,54.13,-0.289,-0.1037,0.1853,796.3061,0.061029,-450.526336,-450.520429,-450.519485,-450.557134,20.567,-1019.084028635,-1024.264742939,-1029.597314421,-950.637856951 -gdb_21972,c1c[nH]cc1N(=O)=O,5.36001,1.65675,1.26557,6.3043,60.8,-0.2448,-0.0631,0.1817,863.5924,0.085739,-414.617625,-414.611411,-414.610467,-414.648341,22.942,-1212.701930585,-1219.467732623,-1225.986296115,-1131.089365063 -gdb_21973,c1c(nc[nH]1)N(=O)=O,5.50632,1.70912,1.30428,7.232,56.54,-0.2664,-0.0704,0.1961,830.6711,0.07413,-430.671616,-430.665586,-430.664642,-430.70232,21.646,-1097.97759766,-1103.969681101,-1109.895248588,-1022.734875997 -gdb_21974,c1cocc1N(=O)=O,5.45754,1.65359,1.26907,3.8849,55.97,-0.2652,-0.082,0.1832,847.0352,0.072927,-434.478256,-434.47222,-434.471276,-434.508961,21.706,-1137.517567259,-1143.506513155,-1149.432080642,-1062.635663271 -gdb_21975,c1c(nco1)N(=O)=O,5.60519,1.70513,1.30741,4.5429,51.86,-0.2904,-0.0896,0.2008,814.6101,0.061327,-450.533527,-450.527647,-450.526703,-450.564233,20.514,-1023.596445854,-1028.794102901,-1034.126674383,-955.092543342 -gdb_21976,c1cnoc1N(=O)=O,5.60737,1.73209,1.32332,3.8306,53.55,-0.3081,-0.1126,0.1955,809.6986,0.060579,-450.492756,-450.486813,-450.485869,-450.523509,20.768,-998.012276415,-1003.170400395,-1008.502971877,-929.537866826 -gdb_21977,c1c(onn1)N(=O)=O,5.76481,1.72004,1.32477,1.7786,49.65,-0.3229,-0.1303,0.1926,792.716,0.047835,-466.527948,-466.521971,-466.521026,-466.558835,20.424,-871.491401799,-875.73901022,-880.477958188,-809.478452383 -gdb_21978,c1c(cn[nH]1)N(=O)=O,5.51228,1.65607,1.27348,4.5677,56.21,-0.2858,-0.0781,0.2078,842.8877,0.074365,-430.654601,-430.64858,-430.647636,-430.685269,21.531,-1087.3005320251,-1093.298263047,-1099.223830534,-1012.035220038 -gdb_21979,c1c(con1)N(=O)=O,5.5311,1.6508,1.27135,1.4566,52.18,-0.3077,-0.0983,0.2095,830.535,0.060817,-450.497687,-450.491756,-450.490812,-450.528391,20.741,-1001.106523294,-1006.272177382,-1011.604748864,-932.601365764 -gdb_21980,c1c(nno1)N(=O)=O,5.55328,1.70752,1.30596,3.0014,49.41,-0.3176,-0.1063,0.2113,801.411,0.047686,-466.533735,-466.527697,-466.526753,-466.564531,20.718,-875.122796382,-879.332126754,-884.0717022309,-813.052743647 -gdb_21981,c1nc(on1)N(=O)=O,5.76455,1.78025,1.36019,2.594,48.57,-0.3245,-0.1276,0.1969,780.0555,0.048818,-466.545965,-466.540112,-466.539168,-466.577027,19.71,-882.797231452,-887.122650989,-891.862226466,-820.894096111 -gdb_21982,c1c[nH]nc1N(=O)=O,5.49819,1.71123,1.30505,6.275,56.08,-0.2825,-0.0766,0.2059,830.7642,0.074109,-430.6521,-430.64606,-430.645116,-430.682885,21.646,-1085.731132016,-1091.716940367,-1097.642507854,-1010.539238582 -gdb_21983,c1[nH]nc(n1)N(=O)=O,5.6456,1.76332,1.34365,6.6421,51.63,-0.2917,-0.086,0.2057,799.3183,0.062384,-446.705594,-446.699678,-446.698733,-446.73666,20.44,-970.694927118,-975.869366332,-981.201310305,-902.0567376799 -gdb_21984,c1c(n[nH]n1)N(=O)=O,5.66261,1.71065,1.31377,3.906,51.9,-0.3011,-0.0935,0.2076,810.3158,0.062545,-446.688362,-446.682482,-446.681538,-446.719094,20.4,-959.88169203,-965.078721568,-970.41129305,-891.033914586 -gdb_21985,c1conc1N(=O)=O,5.57739,1.70264,1.30443,4.6226,51.71,-0.3041,-0.1019,0.2023,817.5126,0.060603,-450.493176,-450.487223,-450.486279,-450.524101,20.802,-998.275830195,-1003.427679085,-1008.760250567,-929.909352154 -gdb_21986,c1nc(no1)N(=O)=O,5.73016,1.75214,1.34184,4.1545,47.46,-0.3151,-0.1119,0.2032,786.8821,0.048901,-466.548854,-466.543002,-466.542058,-466.580205,19.672,-884.610104953,-888.936151999,-893.675727476,-822.888319713 -gdb_21987,c1c(non1)N(=O)=O,5.65943,1.70111,1.30796,2.0828,48.13,-0.3254,-0.1226,0.2028,800.8618,0.048319,-466.511716,-466.505862,-466.504918,-466.542569,19.982,-861.305675711,-865.6304677389,-870.3700432159,-799.271390989 -gdb_21988,c1(nnon1)N(=O)=O,5.74297,1.75406,1.34367,1.2847,44.83,-0.336,-0.1356,0.2004,772.3848,0.035547,-482.546002,-482.540123,-482.539178,-482.577188,19.569,-734.216277941,-737.636201991,-741.782153954,-678.768327683 -gdb_21989,Cc1cc(=NO)cc[nH]1,3.73954,1.11033,0.86073,4.2947,85.73,-0.1676,0.0039,0.1716,1303.683,0.136762,-418.010155,-418.001557,-418.000613,-418.043077,32.592,-1691.1606003421,-1700.8744396621,-1710.35735567,-1575.3193013971 -gdb_21990,Cc1cc(=NO)cco1,3.88987,1.10957,0.86796,1.6399,81.14,-0.193,-0.015,0.1779,1279.5471,0.124331,-437.879025,-437.870831,-437.869887,-437.911675,30.924,-1621.1462836671,-1630.2250838791,-1639.1150038821,-1511.8718664071 -gdb_21991,c1c[nH]c(cc1=NO)N,3.8188,1.11681,0.8659,4.3549,82.17,-0.1658,0.0036,0.1694,1265.5883,0.126258,-434.058691,-434.050463,-434.049519,-434.091064,32.015,-1573.013205822,-1582.070043219,-1590.959963222,-1463.2047784031 -gdb_21992,c1coc(cc1=NO)N,3.9907,1.11831,0.87429,2.8223,77.67,-0.1814,-0.0097,0.1717,1239.6784,0.113473,-453.929909,-453.921875,-453.920931,-453.962234,30.854,-1504.4722802791,-1512.762301678,-1521.059225676,-1401.3712965611 -gdb_21993,c1c[nH]c(cc1=NO)O,3.86722,1.11724,0.86681,3.4489,76.5,-0.1682,0.0009,0.1691,1239.6811,0.113433,-453.939232,-453.931061,-453.930117,-453.971641,31.284,-1510.322546686,-1518.526599352,-1526.82352335,-1407.274273724 -gdb_21994,c1coc(cc1=NO)O,4.02583,1.11951,0.87593,2.7894,72.57,-0.1907,-0.0179,0.1728,1215.1239,0.100941,-473.807948,-473.800129,-473.799185,-473.840159,29.664,-1440.2115936251,-1447.7479767151,-1455.4519047081,-1343.776638014 -gdb_21995,Cn1ccc(=NO)cc1,4.86656,1.00953,0.84104,4.2675,87.27,-0.1677,0,0.1677,1331.2951,0.137074,-417.997627,-417.989148,-417.988204,-418.030839,31.591,-1683.2991675901,-1693.0876804811,-1702.570596489,-1567.6398462551 -gdb_21996,Cc1c[nH]ccc1=NO,2.46483,1.56225,0.96181,3.8013,84.01,-0.1691,0.0045,0.1736,1178.3214,0.137165,-418.008742,-418.000303,-417.999359,-418.041371,32.38,-1690.273930125,-1700.087543376,-1709.570459384,-1574.2487710431 -gdb_21997,Cc1coccc1=NO,2.49707,1.55741,0.96484,0.8485,78.84,-0.1957,-0.0157,0.18,1159.0191,0.124715,-437.875456,-437.867363,-437.866419,-437.90793,30.75,-1618.9067040461,-1628.0488826671,-1636.93880267,-1509.5218452021 -gdb_21998,c1c[nH]cc(c1=NO)N,2.56678,1.56137,0.97183,3.5764,81.95,-0.1593,0.0086,0.168,1144.0353,0.126292,-434.058244,-434.049969,-434.049025,-434.090544,32.321,-1572.732709299,-1581.760053773,-1590.649973776,-1462.878473723 -gdb_21999,c1cocc(c1=NO)N,2.59891,1.5584,0.97521,1.2408,76.71,-0.185,-0.0144,0.1706,1124.5873,0.113897,-453.923983,-453.916088,-453.915143,-453.956084,30.648,-1500.7536619451,-1509.130907095,-1517.427203584,-1397.512116211 -gdb_22000,c1c[nH]cc(c1=NO)O,2.54692,1.56655,0.96995,4.8745,77.57,-0.1648,0.0059,0.1707,1130.0992,0.113475,-453.926963,-453.91879,-453.917846,-453.95933,31.337,-1502.623638765,-1510.826436413,-1519.123360411,-1399.5490104251 -gdb_22001,c1cccc(=NO)cc1,3.51089,1.23681,0.91461,1.237,90.77,-0.1925,-0.0664,0.1261,1212.7176,0.126654,-400.735151,-400.727601,-400.726657,-400.767432,29.239,-1667.539906564,-1677.0234500811,-1685.913370084,-1558.289962155 -gdb_22002,c1ccncc(=NO)c1,3.40454,1.3157,0.9798,1.3607,85.72,-0.2097,-0.067,0.1427,1143.9978,0.114047,-416.777187,-416.769705,-416.768761,-416.809292,28.62,-1545.3137035441,-1553.9507374201,-1562.247661418,-1442.3306915181 -gdb_22003,c1cncncc1=NO,3.51586,1.33788,1.02273,1.7906,79.42,-0.2276,-0.0756,0.152,1093.8596,0.102068,-432.826591,-432.819215,-432.818271,-432.858531,27.774,-1427.710986836,-1435.525356413,-1443.229284406,-1331.001809792 -gdb_22004,c1cncc(=NO)cn1,3.37978,1.36207,1.0259,1.382,80.6,-0.2282,-0.071,0.1572,1094.0686,0.10197,-432.821519,-432.814147,-432.813203,-432.853568,27.706,-1424.528261188,-1432.345140801,-1440.049068794,-1327.887482625 -gdb_22005,CC(=NO)c1ccc[nH]1,4.25887,1.02882,0.83296,2.0585,84.45,-0.191,-0.0136,0.1775,1328.1189,0.136272,-418.010397,-418.001645,-418.000701,-418.044422,32.376,-1691.3124575201,-1700.929660454,-1710.412576462,-1576.163301002 -gdb_22006,CC(=NO)c1cnc[nH]1,4.3451,1.02729,0.8352,3.7004,79,-0.2072,-0.0243,0.1829,1303.7628,0.124968,-434.068077,-434.059539,-434.058595,-434.102079,30.953,-1578.9030052961,-1587.765314903,-1596.655234906,-1470.116790038 -gdb_22007,CC(=N[O-])C1=[NH+]C=CN1,4.02577,1.11347,0.87703,7.7136,83.68,-0.1598,-0.0201,0.1397,1254.8826,0.124267,-434.04394,-434.035455,-434.034511,-434.077241,31.195,-1563.756820563,-1572.652388147,-1581.54230815,-1454.530721496 -gdb_22008,CC(=NO)c1cc[nH]c1,4.22093,1.01169,0.82025,2.6965,81.74,-0.199,0.0011,0.2001,1342.0723,0.136226,-418.010735,-418.001889,-418.000944,-418.04545,32.484,-1691.5245555621,-1701.08277265,-1710.565061149,-1576.808380254 -gdb_22009,CC(=N[O-])C1=CNC=[NH+]1,4.15021,1.06362,0.85117,11.4072,87.58,-0.1339,-0.0313,0.1026,1281.8745,0.123921,-434.011591,-434.003165,-434.00222,-434.044705,31.354,-1543.4575319221,-1552.390122537,-1561.279415031,-1434.114088672 -gdb_22010,CC(=NO)c1ccn[nH]1,4.36501,1.02871,0.83686,2.2835,78.56,-0.2206,-0.0314,0.1891,1302.0894,0.125136,-434.051636,-434.043141,-434.042196,-434.085502,30.841,-1568.586129827,-1577.475422321,-1586.364714815,-1459.714573345 -gdb_22011,Cc1cc(=NO)cn[nH]1,3.83158,1.12634,0.87521,3.3021,82.53,-0.1825,-0.0253,0.1572,1271.0923,0.124956,-434.037582,-434.02913,-434.028186,-434.07055,31.488,-1559.767118341,-1568.6833937221,-1577.5733137251,-1450.3320587771 -gdb_22012,Cc1cc(=NO)cno1,3.92988,1.12594,0.87997,1.9033,78.53,-0.2113,-0.0495,0.1618,1250.8962,0.111612,-453.886281,-453.878103,-453.877159,-453.919059,30.337,-1477.0953176271,-1485.2949777301,-1493.5919017281,-1374.2785954861 -gdb_22013,Cc1c[nH]ncc1=NO,2.44265,1.60367,0.97384,2.7537,80.78,-0.1835,-0.0247,0.1589,1150.6729,0.125318,-434.036527,-434.028246,-434.027302,-434.069167,31.245,-1559.105096346,-1568.1286757661,-1577.018595769,-1449.46421383 -gdb_22014,Cc1concc1=NO,2.44902,1.59617,0.97211,2.2074,76.08,-0.2137,-0.0503,0.1635,1137.2906,0.112023,-453.882602,-453.87455,-453.873605,-453.915166,30.104,-1474.7867120161,-1483.0654382531,-1491.3617347421,-1371.8357029491 -gdb_22015,Cc1c(=NO)cc[nH]n1,2.54371,1.57888,0.98003,2.4054,80.55,-0.1842,-0.0155,0.1686,1144.441,0.125153,-434.040915,-434.032651,-434.031707,-434.073524,31.356,-1561.858605838,-1570.892852911,-1579.782772914,-1452.198270543 -gdb_22016,Cc1c(=NO)cn[nH]n1,2.52679,1.61708,0.99202,0.4922,77.17,-0.2004,-0.0367,0.1638,1117.6293,0.11316,-450.070358,-450.062165,-450.06122,-450.10312,30.37,-1431.730181981,-1439.91980194,-1448.216098429,-1328.54322953 -gdb_22017,Cc1c(=NO)ccon1,2.56252,1.56845,0.97879,1.7889,75.86,-0.2152,-0.0414,0.1739,1130.1561,0.111915,-453.887952,-453.879923,-453.878979,-453.920479,30.177,-1478.143885166,-1486.43704411,-1494.733968108,-1375.169658266 -gdb_22018,Cc1c(=NO)cnon1,2.51296,1.60798,0.9865,3.7255,72.78,-0.2387,-0.0689,0.1698,1108.4319,0.099309,-469.89848,-469.890507,-469.889563,-469.931063,29.56,-1336.146128574,-1343.5852477691,-1351.289175762,-1239.584416145 -gdb_22019,Cn1ccc(=NO)cn1,4.83425,1.04493,0.86421,3.0788,84.19,-0.1814,-0.0276,0.1539,1287.2782,0.124944,-434.026804,-434.018397,-434.017453,-434.060182,30.713,-1553.0038263391,-1561.948339625,-1570.838259628,-1443.826045465 -gdb_22020,Cn1ncc(=NO)cn1,5.05148,1.05832,0.88013,1.0444,81.07,-0.1974,-0.0394,0.1581,1252.7799,0.112886,-450.058739,-450.050457,-450.049513,-450.092107,29.76,-1424.43915491,-1432.572926568,-1440.869850566,-1321.632472913 -gdb_22021,c1c(=NO)cn[nH]c1N,3.90647,1.13496,0.88097,3.8736,78.91,-0.1782,-0.0241,0.154,1232.5299,0.114236,-450.086116,-450.077935,-450.07699,-450.118574,31.183,-1441.618468803,-1449.81561887,-1458.1119153591,-1338.2407536161 -gdb_22022,c1c(=NO)cnoc1N,4.02335,1.13689,0.88705,2.7022,75.2,-0.1954,-0.0444,0.151,1210.4766,0.100661,-469.938455,-469.930406,-469.929461,-469.970915,30.394,-1361.230800849,-1368.62222936,-1376.3255298441,-1264.591904813 -gdb_22023,c1c(c(=NO)cn[nH]1)N,2.5532,1.60115,0.9849,3.3343,79.18,-0.1706,-0.0168,0.1538,1115.1923,0.114613,-450.08668,-450.078628,-450.077684,-450.118874,31.125,-1441.972383879,-1450.250482607,-1458.547406605,-1338.429006316 -gdb_22024,c1c(=NO)c(con1)N,2.55273,1.59714,0.98336,3.2102,74.54,-0.1978,-0.0462,0.1516,1101.6889,0.10124,-469.930835,-469.922984,-469.92204,-469.962997,30.002,-1356.449182269,-1363.964857562,-1371.668785555,-1259.623288551 -gdb_22025,c1c[nH]nc(c1=NO)N,2.67092,1.57386,0.99097,1.7136,78.01,-0.1745,-0.0072,0.1673,1109.866,0.114653,-450.099015,-450.090987,-450.090043,-450.131159,31.187,-1449.712707394,-1458.005866338,-1466.302790336,-1346.137954381 -gdb_22026,c1c(=NO)c(n[nH]n1)N,2.65999,1.6111,1.0039,1.7492,75.02,-0.1874,-0.0303,0.157,1082.018,0.102764,-466.128985,-466.121065,-466.12012,-466.16115,30.168,-1319.91498078,-1327.386730443,-1335.090030927,-1222.730779423 -gdb_22027,c1conc(c1=NO)N,2.68948,1.56491,0.98995,1.9741,72.92,-0.2075,-0.0345,0.173,1095.5587,0.101391,-469.944952,-469.937141,-469.936197,-469.977052,29.986,-1365.307726822,-1372.848502475,-1380.552430468,-1268.442927546 -gdb_22028,c1c(=NO)c(non1)N,2.63583,1.60529,0.99833,4.4006,70.32,-0.2249,-0.0651,0.1598,1073.0305,0.088797,-485.955012,-485.947265,-485.946321,-485.987145,29.338,-1223.016296018,-1229.708051994,-1236.818983982,-1132.549578506 -gdb_22029,c1cnnccc1=NO,3.70281,1.2573,0.96294,2.86,80.97,-0.2286,-0.0977,0.1309,1134.9177,0.101461,-432.784441,-432.77704,-432.776096,-432.816461,27.971,-1401.261482486,-1409.060164338,-1416.764092331,-1304.6025061621 -gdb_22030,c1c(=NO)cn[nH]c1O,3.9257,1.13494,0.8816,3.1281,74.36,-0.1871,-0.0321,0.155,1209.2507,0.101303,-469.960044,-469.951994,-469.95105,-469.992445,30.285,-1374.77809265,-1382.168893652,-1389.872821645,-1278.102173583 -gdb_22031,c1c(c(=NO)cn[nH]1)O,2.52566,1.60773,0.98239,3.9765,74.68,-0.1784,-0.0212,0.1571,1101.9125,0.101801,-469.954863,-469.946937,-469.945993,-469.987113,30.088,-1371.526968521,-1378.995580639,-1386.699508632,-1274.7562955951 -gdb_22032,c1c[nH]c(cc1=NO)F,3.85123,1.09798,0.85439,3.4871,72.66,-0.1785,-0.0084,0.1701,1221.204,0.100919,-477.959348,-477.95149,-477.950546,-477.991673,29.654,-1426.385687828,-1433.897598067,-1441.60152606,-1330.057408747 -gdb_22033,c1coc(cc1=NO)F,3.99526,1.10217,0.86386,1.2662,68.1,-0.2039,-0.0267,0.1772,1196.081,0.088912,-497.827754,-497.820448,-497.819504,-497.859654,27.662,-1356.0802069771,-1363.04994944,-1370.160881428,-1266.222800704 -gdb_22034,c1c[nH]cc(c1=NO)F,2.49994,1.56224,0.96143,4.5644,73.57,-0.1765,-0.0037,0.1728,1114.3912,0.10135,-477.952456,-477.944717,-477.943772,-477.984588,29.462,-1422.0608958,-1429.6474796101,-1437.3507800941,-1325.611507482 -gdb_22035,c1cocc(c1=NO)F,2.53784,1.55714,0.96503,1.885,68.73,-0.2044,-0.0275,0.1769,1094.8847,0.089022,-497.816951,-497.809641,-497.808697,-497.848832,27.68,-1349.3012272501,-1356.268459677,-1363.379391665,-1259.431898306 -gdb_22036,c1c(=NO)cn[nH]c1F,3.93629,1.11539,0.86912,1.5935,69.44,-0.1943,-0.0386,0.1557,1188.8522,0.089171,-493.984916,-493.977273,-493.976329,-494.017154,28.492,-1293.825666596,-1300.5833110171,-1307.6942430051,-1203.8201681991 -gdb_22037,c1c[nH]nc(c1=NO)F,3.13668,1.4984,1.01401,3.5992,70.7,-0.19,-0.0309,0.1592,1056.0852,0.089356,-493.983211,-493.975644,-493.974699,-494.01548,28.367,-1292.755763751,-1299.561098856,-1306.671403335,-1202.7697181331 -gdb_22038,CC(=NO)CC(C)(C)C,2.7933,0.9308,0.84919,0.5406,88.74,-0.238,0.0127,0.2507,1518.5343,0.213419,-405.527293,-405.515875,-405.514931,-405.563753,42.52,-2163.2456611861,-2177.4104218431,-2191.044309886,-2003.1342298001 -gdb_22039,CC(=NO)CC(C)(C)O,2.94895,0.9374,0.8614,1.5409,81.96,-0.2358,0.0176,0.2533,1464.2833,0.189392,-441.459105,-441.447654,-441.44671,-441.496246,41.612,-1984.1238446451,-1996.4901645081,-2008.938060541,-1837.5546849881 -gdb_22040,CC(C)(C)C(=NO)C#C,1.90799,1.55334,1.05967,0.4932,85.78,-0.2373,-0.0309,0.2063,1224.4887,0.166665,-403.078304,-403.067807,-403.066863,-403.112862,39.811,-1882.186262613,-1893.3747480831,-1904.636652106,-1747.6232326531 -gdb_22041,CC(C)(C(=NO)C#C)O,1.96265,1.57732,1.06974,1.6707,79.34,-0.2371,-0.0333,0.2038,1179.3566,0.142254,-439.002212,-438.991662,-438.990718,-439.037149,38.966,-1698.104614936,-1707.482109432,-1717.558021445,-1576.894348987 -gdb_22042,CC(C)(C)C(=NO)CO,1.96154,1.35446,0.98248,2.0825,80.66,-0.2492,0.0049,0.2541,1317.1134,0.190439,-441.444392,-441.433398,-441.432454,-441.479706,41.132,-1974.8913047281,-1987.5443962041,-1999.9922922371,-1827.1756861281 -gdb_22043,CCC(=NO)C(C)(C)C,1.77919,1.46771,1.04515,0.3613,87.83,-0.2402,0.0119,0.2522,1326.5023,0.214226,-405.518469,-405.507274,-405.50633,-405.553816,42.45,-2157.70852177,-2172.013216934,-2185.647104977,-1996.898672867 -gdb_22044,CCC(=NO)C(C)(C)O,2.12423,1.263,0.99495,1.3393,81.31,-0.2444,0.0106,0.255,1327.9723,0.189992,-441.453544,-441.442344,-441.4414,-441.489232,41.602,-1980.6342670961,-1993.158091718,-2005.605987751,-1833.153336862 -gdb_22045,CC(=NO)C(C)(C)C#C,2.34264,1.16503,1.04196,0.42,84.4,-0.2457,0.0078,0.2535,1285.5132,0.166104,-403.083125,-403.072241,-403.071297,-403.118633,40.199,-1885.211483502,-1896.157122989,-1907.419027012,-1751.244587092 -gdb_22046,CC(=NO)C(C)(C)C#N,2.36729,1.17028,1.04495,3.6714,79.06,-0.2618,-0.0099,0.2519,1259.4761,0.155908,-419.191391,-419.180877,-419.179933,-419.22666,38.071,-1804.5452015521,-1814.833839116,-1825.502747134,-1676.805704458 -gdb_22047,CC(=NO)C(C)(C)C=O,2.44371,1.14539,1.00625,2.0965,79.36,-0.2447,-0.0359,0.2087,1287.0638,0.166121,-440.263564,-440.252688,-440.251743,-440.299749,38.953,-1861.76272719,-1872.71275924,-1883.974035754,-1727.964630701 -gdb_22048,CC(=NO)C(C)(C)CO,2.66295,0.99574,0.92514,0.9196,81.46,-0.241,0.0119,0.2529,1398.0046,0.190325,-441.447755,-441.436541,-441.435597,-441.483691,41.35,-1977.001617495,-1989.516656991,-2001.964553024,-1829.676309493 -gdb_22049,CC(=NO)C(C)(O)CO,2.73365,1.0201,0.95071,2.6905,74.66,-0.249,-0.0029,0.246,1339.5458,0.167066,-477.384238,-477.373462,-477.372518,-477.420012,39.489,-1800.810895493,-1811.823050934,-1823.084954957,-1666.498869133 -gdb_22050,CCC(C)(C)C(=NO)C,2.6042,0.99078,0.92395,0.5863,88.69,-0.2388,0.0193,0.2581,1457.0861,0.213584,-405.523577,-405.512034,-405.51109,-405.559957,42.733,-2160.9138377421,-2175.0001597741,-2188.634047817,-2000.7522056361 -gdb_22051,CCC(C)(O)C(C)=NO,2.6942,1.00525,0.94271,1.7427,81.87,-0.2492,0.0058,0.2549,1404.2337,0.189869,-441.458084,-441.446757,-441.445813,-441.494425,41.455,-1983.4831579561,-1995.927288935,-2008.375184968,-1836.411991099 -gdb_22052,CC(=NO)C(C)(C)OC,2.71063,1.05235,0.95383,1.1363,82.11,-0.2419,0.0139,0.2558,1376.2938,0.189148,-441.442088,-441.43058,-441.429636,-441.479013,41.369,-1973.4455239921,-1985.7760758421,-1998.223971875,-1826.7408223911 -gdb_22053,CC(=NO)C#CC(=O)C,4.41058,0.63121,0.55597,3.2861,87.38,-0.2513,-0.0748,0.1766,1903.8433,0.119895,-437.839278,-437.828785,-437.82784,-437.876946,35.057,-1596.2046834441,-1603.8408404651,-1612.730132959,-1490.0791063461 -gdb_22054,CC(=N[O-])C#CC(N)=[NH2+],4.31113,0.65296,0.57035,8.6127,108.26,-0.1749,-0.0654,0.1095,1853.0281,0.121478,-433.987326,-433.977043,-433.976098,-434.023371,36.027,-1528.231026037,-1535.998332439,-1544.887624933,-1420.726811666 -gdb_22055,CC(=NO)C#CC(=O)N,4.67219,0.62834,0.55575,3.5669,82.24,-0.2471,-0.0594,0.1877,1868.7284,0.109389,-453.909527,-453.899007,-453.898063,-453.947353,34.923,-1491.6823918411,-1498.412425866,-1506.709349864,-1392.033335132 -gdb_22056,CC(=N)OCC(C)=NO,4.15044,0.70477,0.66266,1.6385,78.22,-0.2476,0.0063,0.2539,1725.5015,0.155908,-456.318047,-456.307292,-456.306347,-456.355816,36.891,-1747.347128693,-1757.483909079,-1768.152189588,-1620.920380427 -gdb_22057,CC(=NO)CCC(=O)C,4.12573,0.62195,0.61539,2.5814,80.24,-0.2376,-0.0124,0.2252,1873.2052,0.166321,-440.276039,-440.264921,-440.263977,-440.314193,38.166,-1869.5909019651,-1880.3890768371,-1891.65098086,-1737.028370697 -gdb_22058,CC(=NO)CCC(=O)N,4.28855,0.63371,0.61234,3.3065,76.68,-0.2377,0.0146,0.2522,1820.7043,0.156301,-456.347165,-456.336171,-456.335227,-456.385138,37.757,-1765.6189357551,-1775.60574149,-1786.2746495081,-1639.3201993251 -gdb_22059,CC(=NO)CNC(=O)C,3.9506,0.74343,0.71351,3.0254,77.38,-0.2431,0.0046,0.2477,1630.2493,0.156238,-456.34554,-456.334617,-456.333673,-456.38398,37.315,-1764.5992336301,-1774.630592504,-1785.299500522,-1638.593543903 -gdb_22060,CC(=NO)CNC(=O)N,3.92448,0.76771,0.73256,3.2312,73.29,-0.2427,0.0081,0.2509,1560.4805,0.146242,-472.407195,-472.396892,-472.395948,-472.443381,36.694,-1654.684129681,-1664.215363882,-1674.291275895,-1533.641408635 -gdb_22061,CC(=NO)COC(=O)C,2.92072,0.95953,0.84731,1.6344,71.63,-0.2477,0.011,0.2588,1429.2089,0.143507,-476.220576,-476.209974,-476.20903,-476.257948,35.975,-1698.4541374491,-1707.798373968,-1717.874285981,-1578.515832243 -gdb_22062,CC(=NO)COC(=O)N,4.13696,0.78072,0.74591,2.1482,69.5,-0.2493,0.003,0.2522,1520.622,0.133698,-492.287276,-492.277136,-492.276192,-492.323459,35.471,-1591.7048164051,-1600.449781829,-1609.932697837,-1477.397776965 -gdb_22063,CC(C)C#CC(=NO)C,3.95,0.62504,0.55401,0.8762,93.56,-0.2238,-0.0214,0.2024,2019.8781,0.167165,-403.096577,-403.085392,-403.084448,-403.135011,38.934,-1893.6527345701,-1904.4094938481,-1915.671397871,-1761.5219294941 -gdb_22064,CC(O)C#CC(C)=NO,3.96792,0.61128,0.56317,1.1314,86.05,-0.2339,-0.0331,0.2007,1964.3395,0.143619,-439.01846,-439.007546,-439.006602,-439.056488,37.669,-1708.3003811681,-1717.4494623881,-1727.525374401,-1589.0297455381 -gdb_22065,CC(C)CCC(=NO)C,3.6827,0.61179,0.59336,0.6944,90.23,-0.2373,0.0185,0.2558,2009.6472,0.213957,-405.528023,-405.516359,-405.515415,-405.56617,41.63,-2163.7037427561,-2177.7141361991,-2191.348024242,-2004.6509190531 -gdb_22066,CC(C)OCC(=NO)C,3.83653,0.66024,0.64741,1.0888,83.97,-0.2439,0.0116,0.2555,1851.7741,0.189792,-441.447974,-441.436507,-441.435562,-441.486232,40.156,-1977.1390419661,-1989.495321685,-2001.942590209,-1831.270809862 -gdb_22067,CC(O)CCC(C)=NO,3.91115,0.61213,0.59408,1.6747,83.1,-0.2365,0.0185,0.255,1948.3323,0.190352,-441.455057,-441.443683,-441.442738,-441.492654,40.476,-1981.5836882131,-1993.9983262691,-2006.445594793,-1835.3006726601 -gdb_22068,CC1(C)CC(=NO)C1O,2.55798,1.17692,1.00116,1.367,79.48,-0.2454,0.0005,0.2459,1279.0999,0.167782,-440.237072,-440.226968,-440.226023,-440.271647,37.697,-1845.1387587621,-1856.5732277601,-1867.834504274,-1710.330372783 -gdb_22069,CC1(O)CC(=NO)C1O,2.62057,1.17809,1.00252,2.5909,72.16,-0.2487,-0.0032,0.2455,1232.3706,0.143961,-476.164098,-476.154217,-476.153273,-476.198462,36.641,-1663.0136841471,-1672.810354655,-1682.886266668,-1541.187831869 -gdb_22070,CC1C(CC1(C)C)=NO,2.47884,1.15379,0.97277,0.9728,86.57,-0.2383,0.0129,0.2512,1343.4025,0.191094,-404.311936,-404.301591,-404.300647,-404.346831,39.008,-2028.4498253871,-2041.5107977131,-2053.958693746,-1880.7273041881 -gdb_22071,CC1C(CC1(C)O)=NO,2.54162,1.15678,0.97535,1.6329,79.38,-0.2402,0.011,0.2512,1295.0422,0.167435,-440.240031,-440.229957,-440.229013,-440.274583,37.885,-1846.9955578931,-1858.4488521611,-1869.7107561841,-1712.1727392071 -gdb_22072,CC1(C)CC(O)C1=NO,2.26961,1.34964,1.0705,1.128,78.64,-0.2484,-0.0029,0.2454,1225.4614,0.167985,-440.236257,-440.226237,-440.225293,-440.270726,37.559,-1844.6273389271,-1856.1145186811,-1867.3764227041,-1709.7524369941 -gdb_22073,CC1(O)CC(O)C1=NO,2.30754,1.3612,1.06618,1.9301,71.73,-0.2479,-0.0121,0.2358,1183.8373,0.144308,-476.162019,-476.152266,-476.151322,-476.196294,36.386,-1661.7090929361,-1671.586084596,-1681.6619966091,-1539.827392357 -gdb_22074,CC1CC(C)(C)C1=NO,2.10259,1.36737,1.05413,0.649,85.99,-0.2403,0.0096,0.2499,1282.8441,0.191317,-404.312414,-404.301971,-404.301027,-404.347719,38.97,-2028.7497746891,-2041.7492511331,-2054.197147166,-1881.2845321801 -gdb_22075,CC1CC(C)(O)C1=NO,2.08289,1.43613,1.07203,0.8643,79.01,-0.2478,-0.0006,0.2472,1224.1538,0.167806,-440.238754,-440.228603,-440.227659,-440.273774,37.697,-1846.1942289001,-1857.5992049751,-1868.8611089981,-1711.6650844261 -gdb_22076,CC1NC(C)(C)C1=NO,2.12382,1.38507,1.06525,1.1041,82.83,-0.2271,0.0062,0.2333,1256.5939,0.179872,-420.355344,-420.345047,-420.344103,-420.39009,38.404,-1907.0845647151,-1919.2864772201,-1931.141377248,-1765.645918642 -gdb_22077,CC1OC(C)(C)C1=NO,2.13166,1.41022,1.08157,0.9885,79.13,-0.2437,0.0015,0.2452,1228.6208,0.167035,-440.240524,-440.230258,-440.229313,-440.275329,37.641,-1847.3049198301,-1858.6377323701,-1869.899008884,-1712.6408609211 -gdb_22078,CC(=NO)C1CC1(C)C,2.94823,0.97941,0.92631,0.6037,87.04,-0.2276,0.0119,0.2395,1417.1035,0.190934,-404.312092,-404.301379,-404.300435,-404.348,39.46,-2028.547716791,-2041.377765805,-2053.825661838,-1881.460862209 -gdb_22079,CC(=NO)C1CC1(C)O,2.99447,0.98146,0.9295,1.0469,79.5,-0.2305,0.0098,0.2403,1364.5035,0.167065,-440.236884,-440.226383,-440.225439,-440.272765,38.412,-1845.02078707,-1856.206134995,-1867.468039018,-1711.031927845 -gdb_22080,CC(=NO)C1NC1(C)C,3.13151,0.93033,0.87099,1.3437,84.4,-0.2276,0.0097,0.2372,1449.2109,0.179752,-420.354736,-420.344332,-420.343388,-420.389887,38.618,-1906.703039243,-1918.837808285,-1930.692708313,-1765.518534315 -gdb_22081,CC(=NO)C1OC1(C)C,3.2497,0.93164,0.87049,1.4576,80.5,-0.2379,-0.0008,0.2371,1430.5492,0.166854,-440.239211,-440.228837,-440.227893,-440.274416,37.986,-1846.481000513,-1857.746042081,-1869.007946104,-1712.067945204 -gdb_22082,CC1(CC(=NO)C=C1)C,3.74414,0.96918,0.92739,1.3423,87.72,-0.2183,-0.0258,0.1925,1359.8664,0.169721,-403.135131,-403.125806,-403.124862,-403.170473,35.565,-1917.8457165561,-1929.7696425741,-1941.031546597,-1783.7746536521 -gdb_22083,CC1(O)CC(C=C1)=NO,3.8674,0.97711,0.93045,2.0487,80.42,-0.2246,-0.0314,0.1932,1308.0855,0.145964,-439.061295,-439.052236,-439.051292,-439.095131,34.506,-1735.1797291831,-1745.492839598,-1755.568751611,-1613.278575825 -gdb_22084,CC1(CC(=NO)CO1)C,3.6237,1.0134,0.97132,0.9692,78.63,-0.2455,0.0051,0.2506,1309.3084,0.168823,-440.261999,-440.252573,-440.251629,-440.295873,35.854,-1860.7806756051,-1872.6405957051,-1883.902499728,-1725.5324058171 -gdb_22085,CC1(CCC(=NO)C1)C,3.44261,0.99183,0.94326,0.9186,85.46,-0.2368,0.0145,0.2513,1367.28,0.19319,-404.338791,-404.329248,-404.328304,-404.372622,37.176,-2045.3015795821,-2058.8658141261,-2071.313710159,-1896.9113888071 -gdb_22086,CC1(O)CCC(C1)=NO,3.52392,0.99099,0.94099,1.1093,78.15,-0.2394,0.0108,0.2502,1319.5406,0.169454,-440.266455,-440.25713,-440.256186,-440.300159,36.089,-1863.5768557091,-1875.5001542181,-1886.762058241,-1728.2219093911 -gdb_22087,CC(=O)CC(=NO)C#C,2.52723,1.06204,0.90189,2.5749,76.37,-0.2407,-0.0482,0.1925,1316.9572,0.119609,-437.828414,-437.818378,-437.817434,-437.864502,35.172,-1589.3874256681,-1597.3103543021,-1606.200274305,-1482.2703843501 -gdb_22088,CC(=NO)CC(=O)C#C,4.25393,0.78203,0.73508,2.6034,76.63,-0.2461,-0.0624,0.1837,1522.0991,0.1195,-437.825269,-437.815098,-437.814154,-437.861894,35.184,-1587.4139098631,-1595.252124782,-1604.142044785,-1480.6338408781 -gdb_22089,CC(=NO)CC(=O)C#N,4.25909,0.7775,0.73239,3.2992,71.12,-0.2626,-0.0914,0.1712,1498.9778,0.108848,-453.924711,-453.914842,-453.913898,-453.961131,33.372,-1501.2104884971,-1508.349030881,-1516.6459548791,-1400.6791541341 -gdb_22090,NC(=[NH2+])CC(=N[O-])C#N,2.84528,1.0462,0.7692,9.3769,74.2,-0.2271,-0.0536,0.1735,1378.6905,0.111963,-450.091038,-450.08178,-450.080835,-450.126409,32.418,-1444.707068101,-1452.228390975,-1460.524687464,-1343.1572866311 -gdb_22091,C#CC(=NO)CC(=O)N,2.85881,1.02317,0.76595,3.6485,73.91,-0.2424,-0.05,0.1924,1389.6414,0.109794,-453.900016,-453.890371,-453.889426,-453.93625,34.336,-1485.714153742,-1492.993258142,-1501.289554631,-1385.066102705 -gdb_22092,CC(=NO)CC(=O)C=O,2.56205,1.03483,0.81387,0.9069,70.6,-0.2437,-0.1014,0.1423,1378.0313,0.119854,-474.999547,-474.989494,-474.988549,-475.037279,34.007,-1560.0990706021,-1568.010704074,-1576.899996568,-1453.757630408 -gdb_22093,NC(=[NH2+])CC(C=O)=N[O-],3.19355,0.9772,0.76518,9.2674,73.97,-0.2217,-0.0644,0.1572,1407.8923,0.122547,-471.16035,-471.150911,-471.149967,-471.195679,33.199,-1500.12929049,-1508.4255869791,-1517.315506982,-1391.919756003 -gdb_22094,CC(C)CC(=NO)C#C,2.48791,0.9933,0.79572,0.2802,86.67,-0.2379,-0.0345,0.2034,1502.9934,0.16697,-403.082992,-403.072262,-403.071318,-403.119477,38.862,-1885.128024805,-1896.1703006781,-1907.432204701,-1751.7742046881 -gdb_22095,CC(O)CC(=NO)C#C,2.79763,0.9723,0.7536,1.8094,80.16,-0.2497,-0.0433,0.2064,1490.5843,0.143944,-439.012896,-439.002729,-439.001785,-439.048268,37.11,-1704.8089210921,-1714.4267515351,-1724.502663548,-1583.8716215581 -gdb_22096,CN(C)CC(=NO)C#C,2.5697,1.0135,0.84882,0.4087,84.05,-0.2142,-0.034,0.1801,1434.6614,0.15553,-419.112204,-419.10169,-419.100746,-419.148322,37.598,-1754.854646369,-1765.1432839331,-1775.812191951,-1627.647904416 -gdb_22097,C[NH+](C)CC(C=O)=N[O-],3.00022,0.91454,0.81689,6.4774,80.22,-0.2346,-0.077,0.1576,1469.2284,0.156814,-456.275403,-456.26541,-456.264466,-456.310828,35.044,-1720.5876348971,-1731.202577141,-1741.8714851591,-1592.6900055351 -gdb_22098,CC(CC(O)C#C)=NO,3.61139,0.79548,0.70906,1.5081,78.68,-0.2401,0.0081,0.2482,1575.864,0.143258,-439.006825,-438.996165,-438.995221,-439.043535,37.813,-1700.9993139531,-1710.3077824591,-1720.3836944721,-1580.9016214611 -gdb_22099,CC(CC(O)C#N)=NO,3.60689,0.79691,0.70993,3.1304,73.35,-0.2553,-0.0088,0.2465,1544.8975,0.132948,-455.112387,-455.102116,-455.101172,-455.148932,35.709,-1618.6362476671,-1627.299636921,-1636.7825529291,-1504.812390157 -gdb_22100,CC(CC(C)=NO)C#C,3.71734,0.76393,0.72528,0.6458,85.28,-0.2433,0.0083,0.2516,1613.0073,0.166767,-403.084691,-403.073786,-403.072842,-403.121371,39.066,-1886.1941625961,-1897.126624394,-1908.388528417,-1752.9627067341 -gdb_22101,CC(CC(C)=NO)C#N,3.71316,0.76744,0.72399,4,79.86,-0.2575,-0.0054,0.2521,1581.5009,0.156586,-419.193148,-419.182617,-419.181673,-419.229634,36.935,-1805.647734865,-1815.9257047761,-1826.594612794,-1678.671916224 -gdb_22102,CC(CC(O)C=O)=NO,4.07691,0.75359,0.68314,1.5373,73.67,-0.2434,-0.044,0.1995,1603.37,0.143551,-476.191932,-476.181565,-476.180621,-476.228908,36.068,-1680.4797696531,-1689.971470787,-1700.0473828,-1560.292970883 -gdb_22103,CC(CC(C)=NO)C=O,3.54717,0.75462,0.70058,2.2931,80.09,-0.2458,-0.0244,0.2214,1632.0071,0.166441,-440.262886,-440.251822,-440.250878,-440.300879,37.996,-1861.337276088,-1872.1693364461,-1883.431240469,-1728.6737158711 -gdb_22104,CC(=NO)CN(C)C=O,2.94231,0.87465,0.77011,3.6853,77.12,-0.2434,-0.0027,0.2406,1510.8034,0.156442,-456.326838,-456.316176,-456.315232,-456.36463,36.538,-1752.863560312,-1763.058699035,-1773.727607053,-1626.451244753 -gdb_22105,CC(=NO)CC(=O)CO,2.89745,0.86906,0.76844,2.5027,72.88,-0.2494,-0.0386,0.2108,1504.1595,0.143811,-476.199027,-476.188664,-476.18772,-476.235921,36.126,-1684.9319460081,-1694.426157178,-1704.5020691911,-1564.6936915001 -gdb_22106,CCC(=O)CC(=NO)C,2.72547,0.88736,0.77906,1.9093,79.67,-0.2347,-0.0243,0.2104,1551.4387,0.16695,-440.276202,-440.265295,-440.264351,-440.313695,37.942,-1869.6931859321,-1880.623765203,-1891.885669226,-1736.715871215 -gdb_22107,CCC(=NO)CC(=O)C,2.36122,1.05853,0.82135,2.0529,79.39,-0.2359,-0.0261,0.2097,1454.4218,0.167374,-440.273819,-440.263058,-440.262114,-440.310786,37.773,-1868.1978319851,-1879.2200275701,-1890.481931593,-1734.8904475341 -gdb_22108,CCC(=NO)CC(=O)N,2.47865,1.03028,0.81884,3.156,75.29,-0.2376,-0.005,0.2326,1429.1042,0.157097,-456.346674,-456.336014,-456.33507,-456.384257,37.398,-1765.3108288361,-1775.507222577,-1786.1761305951,-1638.7673638961 -gdb_22109,CC(=NO)CC(=O)NC,2.68904,0.94212,0.81113,3.0418,76.6,-0.2367,-0.0027,0.234,1473.3906,0.156472,-456.343924,-456.332928,-456.331984,-456.382541,37.152,-1763.5851790861,-1773.570729803,-1784.239637821,-1637.690558452 -gdb_22110,CC(=NO)CC(=O)OC,4.34285,0.74505,0.7096,1.7044,72.93,-0.2439,0.0089,0.2528,1620.7691,0.143914,-476.219219,-476.208606,-476.207662,-476.2567,35.961,-1697.6026077361,-1706.939941656,-1717.0158536691,-1577.7327010111 -gdb_22111,NC(=[NH2+])CC(CO)=N[O-],3.08264,1.15054,1.02527,2.6051,72.63,-0.2175,-0.0093,0.2083,1217.1253,0.146745,-472.331082,-472.321373,-472.320429,-472.366012,35.155,-1606.922537164,-1616.826511711,-1626.902423724,-1485.0916648141 -gdb_22112,CC(C)CC(=NO)CO,2.67047,0.92111,0.84607,1.133,81.64,-0.2545,-0.0018,0.2526,1507.2885,0.191822,-441.448933,-441.438178,-441.437234,-441.484837,39.597,-1977.7408230971,-1990.5438892241,-2002.991785257,-1830.3954348071 -gdb_22113,CC(O)CC(CO)=NO,2.90056,0.86934,0.7801,1.9159,74.77,-0.2554,-0.0024,0.253,1538.4221,0.167794,-477.374273,-477.363502,-477.362558,-477.410807,38.666,-1794.5577683081,-1805.5730612941,-1816.834965317,-1660.7226487881 -gdb_22114,CCC(=NO)CC(C)C,2.47996,0.86829,0.77594,0.4958,89.16,-0.2372,0.012,0.2492,1654.6159,0.214653,-405.525454,-405.514075,-405.513131,-405.562366,41.448,-2162.0916721351,-2176.2809056431,-2189.914793686,-2002.2638748171 -gdb_22115,CCC(CC(C)O)=NO,2.50982,0.87001,0.77621,1.4629,81.86,-0.2406,0.0094,0.2499,1594.6475,0.191053,-441.450399,-441.439234,-441.438289,-441.487323,40.266,-1978.6607512911,-1991.2065387281,-2003.653807252,-1831.9554221811 -gdb_22116,C[NH+](C)CC(CO)=N[O-],2.44661,1.15795,1.02901,8.8159,81.7,-0.1458,0.0109,0.1567,1287.1518,0.181263,-457.425547,-457.41534,-457.414396,-457.460442,37.375,-1814.4617262791,-1826.7194870851,-1838.574387113,-1672.8605553751 -gdb_22117,CC(CC(O)CO)=NO,3.75336,0.71624,0.65182,2.6261,75.97,-0.2352,0.0204,0.2556,1718.7129,0.16756,-477.378229,-477.367246,-477.366302,-477.415549,38.789,-1797.0401939121,-1807.92245499,-1819.1843590131,-1663.698296466 -gdb_22118,CC(CO)CC(C)=NO,2.62425,0.81934,0.7397,0.7189,82.21,-0.2401,0.0143,0.2544,1640.8769,0.190581,-441.449742,-441.438315,-441.437371,-441.487307,40.411,-1978.2484778781,-1990.629857957,-2003.07775399,-1831.945382037 -gdb_22119,CCC(C)CC(C)=NO,3.69388,0.69391,0.66214,0.6878,89.62,-0.2383,0.0167,0.2549,1826.7257,0.213845,-405.527743,-405.516027,-405.515083,-405.565663,41.729,-2163.5280402361,-2177.5058032111,-2191.139691254,-2004.3327719901 -gdb_22120,CCC(O)CC(C)=NO,3.86527,0.70998,0.69675,1.1981,82.69,-0.2424,0.0139,0.2563,1740.1238,0.190314,-441.455738,-441.444228,-441.443284,-441.493466,40.573,-1982.0110218421,-1994.3403186741,-2006.788214707,-1835.8102099681 -gdb_22121,COC(C)CC(C)=NO,2.66934,0.86699,0.76219,1.2716,82.93,-0.2342,0.0187,0.2529,1606.5308,0.190088,-441.444833,-441.433329,-441.432385,-441.483019,40.129,-1975.1680361971,-1987.5010980831,-1999.948994116,-1829.2546234451 -gdb_22122,CC1(CC(C1)=NO)C#C,3.58293,0.92727,0.8795,0.5345,83.09,-0.2464,0.0023,0.2487,1370.3526,0.144268,-401.866087,-401.856609,-401.855665,-401.90053,35.709,-1749.360805074,-1759.4116167271,-1769.48752874,-1628.0965733511 -gdb_22123,CC1(CC(C1)=NO)C#N,3.57969,0.93099,0.88273,3.5563,77.57,-0.2599,-0.013,0.247,1342.0257,0.134153,-417.973758,-417.964665,-417.963721,-418.007981,33.511,-1668.321155269,-1677.7243776341,-1687.2072936421,-1553.296245533 -gdb_22124,ON=C1CC(O)(C1)C#C,3.18127,0.9983,0.90791,1.3982,75.5,-0.2466,-0.0009,0.2457,1300.7868,0.12047,-437.789883,-437.78065,-437.779706,-437.824197,34.531,-1565.208876389,-1573.63569475,-1582.525614753,-1456.9786341051 -gdb_22125,ON=C1CC(O)(C1)C#N,3.28764,0.98516,0.90607,2.733,70.35,-0.2611,-0.0178,0.2433,1280.6403,0.110163,-453.895121,-453.886261,-453.885317,-453.929381,32.41,-1482.6424971871,-1490.414196152,-1498.71112015,-1380.755743384 -gdb_22126,CC1(CC(C1)=NO)C=O,4.11674,0.85399,0.83933,1.9055,77.58,-0.2533,-0.0285,0.2248,1405.2087,0.144412,-439.045335,-439.035915,-439.034971,-439.080288,34.382,-1725.1646855431,-1735.251265209,-1745.327177222,-1603.9644597381 -gdb_22127,ON=C1CC(O)(C1)C=O,3.78237,0.92145,0.87568,1.5464,70.56,-0.2541,-0.0436,0.2105,1321.0393,0.121171,-474.975499,-474.966677,-474.965733,-475.009355,32.717,-1545.0087341701,-1553.692831221,-1562.582751224,-1436.2350690921 -gdb_22128,CC1(CO)CC(C1)=NO,3.36573,0.89193,0.84152,1.9656,79.54,-0.2417,0.0074,0.249,1440.5461,0.168186,-440.231325,-440.221387,-440.220443,-440.266758,36.927,-1841.5324645391,-1853.071100031,-1864.333004054,-1707.262481282 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-gdb_22177,CC1(O)COCC1=NO,2.25697,1.49,1.11454,1.6338,70.88,-0.2572,-0.0068,0.2504,1135.3669,0.145616,-476.181369,-476.172115,-476.171171,-476.215221,34.459,-1673.8513920861,-1684.0415107371,-1694.1174227501,-1551.7042552 -gdb_22178,CC1(C)C(O)CC1=NO,2.44939,1.22247,1.00132,1.4635,79.45,-0.2409,0.0092,0.2502,1265.9205,0.167565,-440.236196,-440.22599,-440.225046,-440.270883,37.933,-1844.5890608781,-1855.9595239581,-1867.2214279811,-1709.8509559071 -gdb_22179,CC1(O)C(O)CC1=NO,2.52985,1.22497,1.00587,1.2221,72.36,-0.2493,-0.001,0.2483,1223.7967,0.143616,-476.162703,-476.152573,-476.151628,-476.197524,36.935,-1662.1383090921,-1671.7787298591,-1681.8540143631,-1540.599228427 -gdb_22180,CC1CC(=NO)C1(C)C,2.37209,1.21495,0.9912,0.9025,86.47,-0.2388,0.0132,0.2521,1323.2804,0.191336,-404.311174,-404.300807,-404.299863,-404.346034,38.997,-2027.971663529,-2041.0188306571,-2053.46672669,-1880.227179515 -gdb_22181,CC1CC(=NO)C1(C)O,2.45489,1.21696,0.99458,0.8486,79.44,-0.247,0.0033,0.2504,1281.0028,0.167396,-440.238497,-440.228242,-440.227298,-440.273416,37.985,-1846.032959087,-1857.3726742261,-1868.6345782491,-1711.440436204 -gdb_22182,CC1(C(=NO)CN1C)C,2.47338,1.2344,1.01765,0.8938,83.68,-0.2128,0.0095,0.2223,1282.7216,0.179327,-420.344997,-420.33473,-420.333786,-420.379546,38.211,-1900.591729092,-1912.812466867,-1924.667366895,-1759.029463746 -gdb_22183,C#CCC(=NO)CC#C,1.68797,1.36649,0.86435,0.2283,79.37,-0.2563,-0.0044,0.2519,1338.773,0.119897,-400.636367,-400.626407,-400.625463,-400.672515,35.805,-1605.552057508,-1613.523304335,-1622.413224338,-1498.728690402 -gdb_22184,C#CCC(=NO)CC=O,2.20507,1.18989,0.81714,2.6377,74.41,-0.248,-0.0295,0.2185,1341.8977,0.119391,-437.815145,-437.805125,-437.804181,-437.851785,34.722,-1581.061008747,-1588.993977525,-1597.883897528,-1474.290352397 -gdb_22185,C(C=O)C(=NO)CC=O,2.23187,0.99941,0.75249,2.7654,70.18,-0.253,-0.0476,0.2054,1452.6032,0.119929,-474.99344,-474.983566,-474.982621,-475.030459,33.291,-1556.2668731391,-1564.290830722,-1573.180123216,-1449.478019028 -gdb_22186,CC#CC(=NO)C#CC,1.99097,0.89324,0.62138,1.2783,93.69,-0.2206,-0.0417,0.1789,1777.1474,0.119998,-400.661799,-400.650822,-400.649878,-400.702129,35.882,-1621.510866396,-1628.8439365701,-1637.733856573,-1517.3117419281 -gdb_22187,CC#CC(=NO)CC#C,1.85606,1.16638,0.72261,0.6435,85.53,-0.2295,-0.0277,0.2018,1516.9039,0.119622,-400.649036,-400.638528,-400.637584,-400.687157,35.945,-1613.5019690291,-1621.1293409241,-1630.019260927,-1507.9166771801 -gdb_22188,CC#CC(=NO)CC#N,1.93153,1.16006,0.73129,2.9432,81.25,-0.2433,-0.0426,0.2007,1479.3689,0.109396,-416.757241,-416.747148,-416.746204,-416.794785,33.805,-1532.7974090301,-1539.796016907,-1548.092940905,-1433.2274184551 -gdb_22189,CC#CC(=NO)CC=O,1.98341,0.98387,0.69072,2.3332,82.27,-0.2361,-0.0429,0.1931,1598.5106,0.120057,-437.828935,-437.818585,-437.81764,-437.866722,34.583,-1589.7143578571,-1597.4402486651,-1606.329541159,-1483.6634543301 -gdb_22190,CC#CC(=NO)CCO,2.0071,0.88747,0.64237,1.5261,84.4,-0.2275,-0.0245,0.2031,1730.7406,0.14413,-439.015193,-439.004194,-439.00325,-439.053851,37.091,-1706.2503092651,-1715.3460522201,-1725.421964233,-1587.3750043051 -gdb_22191,CCCC(=NO)C#CC,2.42093,0.78035,0.59883,1.0885,91.25,-0.2271,-0.0193,0.2077,1896.0791,0.167297,-403.096304,-403.085038,-403.084094,-403.134618,38.469,-1893.481424613,-1904.187355662,-1915.449259685,-1761.275318457 -gdb_22192,CC#CC(=NO)COC,2.48951,0.81585,0.62166,2.0043,84.94,-0.2286,-0.0214,0.2073,1792.2536,0.143321,-439.002892,-438.99185,-438.990906,-439.041125,36.676,-1698.531321056,-1707.6000811241,-1717.675993137,-1579.389324771 -gdb_22193,CCCC(=NO)CC#C,1.62472,1.16685,0.69052,0.0832,84.33,-0.2454,0.0135,0.2588,1627.0177,0.166916,-403.082657,-403.071891,-403.070947,-403.119484,38.526,-1884.9178092901,-1895.9374948391,-1907.199398862,-1751.7785972511 -gdb_22194,CCCC(=NO)CC#N,1.64389,1.16617,0.69375,3.4519,79.48,-0.2637,-0.0042,0.2595,1596.0334,0.156683,-419.190551,-419.18018,-419.179236,-419.227085,36.406,-1804.0180939921,-1814.3964653431,-1825.065373361,-1677.0723957831 -gdb_22195,C[NH2+]CC(CC#N)=N[O-],1.98831,1.22992,0.84705,8.2679,83.81,-0.1509,0.0072,0.1581,1372.1477,0.145805,-435.173912,-435.16382,-435.162876,-435.209528,35.122,-1644.972800397,-1654.6370665061,-1664.712978519,-1523.8284228931 -gdb_22196,C#CCC(=NO)CCO,1.6411,1.17117,0.69208,1.3524,77.12,-0.2475,0.01,0.2575,1561.082,0.143498,-439.002793,-438.99224,-438.991295,-439.039403,37.27,-1698.4691976651,-1707.8448096341,-1717.920094138,-1578.3087542731 -gdb_22197,C(CO)C(=NO)CC#N,1.6622,1.16761,0.69457,4.7616,72.26,-0.2651,-0.0078,0.2573,1531.6704,0.133195,-455.110105,-455.099908,-455.098964,-455.146688,35.169,-1617.204272129,-1625.914097049,-1635.397013057,-1503.404259961 -gdb_22198,CCCC(=NO)CC=O,2.09039,0.92226,0.69019,2.352,79.81,-0.2432,-0.0302,0.213,1665.4301,0.167378,-440.261745,-440.251079,-440.250135,-440.298937,37.14,-1860.6212883191,-1871.7030972591,-1882.965001282,-1727.4550933931 -gdb_22199,C(CO)C(=NO)CC=O,2.14522,0.90923,0.68507,3.3687,72.49,-0.245,-0.0315,0.2135,1605.4877,0.143926,-476.181713,-476.17126,-476.170316,-476.218679,35.903,-1674.0672551821,-1683.5049905421,-1693.5809025551,-1553.874181322 -gdb_22200,CCCC(=NO)CCC,2.38023,0.77619,0.62136,0.4633,89.4,-0.2386,0.0198,0.2584,1917.6406,0.21484,-405.527188,-405.515744,-405.5148,-405.564563,40.944,-2163.1797727411,-2177.3282181641,-2190.962106207,-2003.6425120901 -gdb_22201,CCCC(=NO)CCO,2.41716,0.7707,0.61862,1.1346,82.04,-0.2418,0.0129,0.2548,1854.1118,0.191591,-441.447955,-441.436801,-441.435856,-441.485078,39.61,-1977.1271192951,-1989.6798093311,-2002.1270778551,-1830.5466644761 -gdb_22202,CCCC(=NO)COC,1.80653,0.96615,0.64194,1.1135,83.19,-0.2394,0.019,0.2584,1789.258,0.190442,-441.438799,-441.427452,-441.426508,-441.476414,39.391,-1971.3816468911,-1983.8132276901,-1996.2611237231,-1825.1099265 -gdb_22203,C[NH2+]CC(COC)=N[O-],1.99711,1.18181,0.8894,9.2638,84.84,-0.1322,0.0199,0.152,1407.1269,0.180071,-457.416845,-457.405957,-457.405013,-457.453272,38.012,-1809.0011429611,-1820.831570138,-1832.686470166,-1668.3613158451 -gdb_22204,COCC(=NO)CCO,1.69634,1.18694,0.83373,2.152,74.79,-0.2508,-0.0039,0.2469,1453.1257,0.168253,-477.358663,-477.347827,-477.346883,-477.395717,37.63,-1784.7623528181,-1795.736857719,-1806.998761742,-1651.2535379781 -gdb_22205,C(CO)C(=NO)CCO,2.44659,0.76933,0.61754,2.2596,74.71,-0.2441,0.0095,0.2536,1782.0518,0.168185,-477.368263,-477.357314,-477.35637,-477.405211,38.365,-1790.7864392181,-1801.690035602,-1812.9519396251,-1657.2111084241 -gdb_22206,CC#CC(=NO)C(C)C,2.03017,1.02506,0.80393,0.9344,90.94,-0.225,-0.0192,0.2058,1543.9695,0.167118,-403.095682,-403.084381,-403.083437,-403.134309,39.068,-1893.091114015,-1903.7750822491,-1915.036986272,-1761.081418176 -gdb_22207,CC#CC(=NO)C(C)O,2.29397,1.01307,0.77586,1.3319,84.08,-0.231,-0.0291,0.2019,1513.2155,0.143366,-439.019743,-439.008709,-439.007765,-439.057298,37.962,-1709.1054752151,-1718.1792553551,-1728.2551673681,-1589.5380278281 -gdb_22208,CC#CC(C)C(C)=NO,2.61492,0.85503,0.72464,0.7388,87.67,-0.2401,0.0143,0.2544,1644.7726,0.166568,-403.094393,-403.082905,-403.08196,-403.133165,39.316,-1892.2822549141,-1902.8488789651,-1914.110155479,-1760.3635478801 -gdb_22209,NC(=[NH2+])C(CC#C)=N[O-],1.99242,1.46786,0.8902,6.2196,81.65,-0.1812,-0.0435,0.1378,1253.543,0.122217,-433.99277,-433.983351,-433.982407,-434.026898,35.2,-1531.6471850331,-1539.9566592111,-1548.846579214,-1422.9400359091 -gdb_22210,NC(=[NH2+])C(CC#N)=N[O-],1.99886,1.49604,0.8968,5.6163,76.49,-0.1958,-0.056,0.1398,1220.5867,0.111747,-450.101916,-450.092781,-450.091837,-450.136013,33.286,-1451.533111003,-1459.131617484,-1467.428541482,-1349.183883067 -gdb_22211,CC(=NO)C(=N)NC=O,3.64938,0.93864,0.75005,4.4572,73.48,-0.2574,-0.0519,0.2055,1429.3771,0.123192,-471.203838,-471.194441,-471.193497,-471.238663,33.083,-1527.418401882,-1535.741053749,-1544.630973752,-1418.892602859 -gdb_22212,CC(=NO)C(=N)OC=O,2.26847,1.29556,0.85061,2.7604,69.84,-0.2711,-0.0633,0.2079,1282.5439,0.109553,-491.066488,-491.05702,-491.056076,-491.101852,32.573,-1453.500979227,-1460.8905252111,-1469.1874492091,-1352.050971688 -gdb_22213,NC(=[NH2+])C(CC=O)=N[O-],1.93244,1.5641,0.91935,5.0358,77.42,-0.183,-0.0452,0.1378,1213.3465,0.122513,-471.177183,-471.167878,-471.166934,-471.211229,33.927,-1510.6921494871,-1519.072532182,-1527.9624521851,-1401.677520953 -gdb_22214,CC(C)C(=NO)CC#C,2.03198,1.23547,0.9975,0.4858,83.4,-0.2481,0.0056,0.2536,1307.5804,0.167337,-403.080472,-403.069933,-403.068988,-403.115752,38.904,-1883.5467021251,-1894.7088322171,-1905.970108731,-1749.4367336631 -gdb_22215,CC(C)C(=NO)CC#N,2.03899,1.24653,1.00283,3.6026,78.42,-0.2639,-0.0124,0.2515,1278.6556,0.157106,-419.188432,-419.178265,-419.177321,-419.223635,36.742,-1802.688402421,-1813.1947856081,-1823.863693626,-1674.9074897331 -gdb_22216,CC(C)C(=NO)CC=O,2.03663,1.16281,0.88192,2.2716,79.31,-0.2444,-0.0326,0.2118,1383.534,0.167071,-440.259315,-440.24861,-440.247666,-440.29618,37.788,-1859.0964414491,-1870.1537775381,-1881.415681561,-1725.7250510801 -gdb_22217,CC(=NO)C(O)CC#C,3.45814,0.8521,0.72399,1.5327,77.8,-0.2527,-0.0011,0.2515,1536.4601,0.143106,-439.008658,-438.998,-438.997056,-439.045098,37.887,-1702.1495379501,-1711.459261474,-1721.535173487,-1581.882418028 -gdb_22218,CC(=NO)C(O)CC#N,3.45111,0.85563,0.7263,5.0012,72.82,-0.2679,-0.0156,0.2523,1502.3797,0.132947,-455.117337,-455.10709,-455.106146,-455.153591,35.688,-1621.7424172171,-1630.420866687,-1639.903782695,-1507.735954588 -gdb_22219,CC(CC#C)C(C)=NO,3.32213,0.84089,0.72576,0.8545,84.68,-0.2452,0.0118,0.257,1577.3303,0.166681,-403.085232,-403.074375,-403.07343,-403.12151,39.149,-1886.5336449651,-1897.4962271951,-1908.757503709,-1753.0499304851 -gdb_22220,CC(CC#N)C(C)=NO,3.31123,0.84679,0.72684,4.0852,79.51,-0.2581,-0.0011,0.2569,1542.6281,0.156463,-419.194565,-419.184064,-419.18312,-419.230799,37.004,-1806.5369151181,-1816.833710299,-1827.502618317,-1679.402964209 -gdb_22221,CC(=NO)C(O)CC=O,3.27502,0.82512,0.69889,3.0252,72.64,-0.2498,-0.0189,0.2309,1569.8164,0.143127,-476.187384,-476.176821,-476.175877,-476.224103,36.578,-1677.6258587211,-1686.994568091,-1697.070480104,-1557.277790138 -gdb_22222,CC(CC=O)C(C)=NO,3.14867,0.80956,0.69551,2.9235,79.65,-0.2482,-0.02,0.2282,1618.9743,0.16641,-440.261809,-440.250894,-440.24995,-440.29898,37.968,-1860.6614488951,-1871.5870080941,-1882.8489121171,-1727.48207628 -gdb_22223,CC(NC=O)C(C)=NO,3.09926,0.91288,0.77398,3.629,76.67,-0.2466,-0.0009,0.2457,1480.7127,0.156571,-456.33874,-456.32824,-456.327295,-456.374947,36.962,-1760.33217243,-1770.628967611,-1781.29724812,-1632.925255106 -gdb_22224,CC(OC=N)C(C)=NO,2.20724,1.04177,0.85745,2.9835,77.88,-0.2561,-0.0044,0.2517,1425.4291,0.155737,-456.307075,-456.296394,-456.29545,-456.343849,37.096,-1740.4620999451,-1750.6453159971,-1761.3142240151,-1613.410980224 -gdb_22225,CC(OC=O)C(C)=NO,2.28739,0.9948,0.83734,3.7597,73.3,-0.2618,-0.009,0.2528,1428.0138,0.143472,-476.210033,-476.199506,-476.198561,-476.246897,36.098,-1691.8383100621,-1701.229609756,-1711.30489426,-1571.5812302841 -gdb_22226,CCCC(=NO)C(=O)N,2.53214,0.99114,0.72172,3.2837,76.56,-0.2477,-0.0389,0.2088,1557.7766,0.156955,-456.343836,-456.33335,-456.332406,-456.380557,37.41,-1763.5299582941,-1773.835538601,-1784.504446619,-1636.4455805961 -gdb_22227,CCNC(=O)C(=NO)C,3.00059,0.88711,0.72419,3.2485,78.49,-0.2457,-0.0361,0.2096,1590.5677,0.15699,-456.348909,-456.338285,-456.337341,-456.386312,36.894,-1766.7133114511,-1776.932295516,-1787.601203534,-1640.056894891 -gdb_22228,CCOC(=N)C(C)=NO,3.88598,0.8254,0.68951,1.3745,78.58,-0.2451,-0.0337,0.2114,1621.552,0.156388,-456.319365,-456.308723,-456.307779,-456.356828,36.74,-1748.1741855551,-1758.381874458,-1769.050782476,-1621.555419535 -gdb_22229,C[NH2+]CC(=O)C(C)=N[O-],2.96839,0.93104,0.7821,5.8149,81.95,-0.1846,-0.0568,0.1278,1494.9515,0.156866,-456.290092,-456.279849,-456.278905,-456.32612,35.784,-1729.8051145981,-1740.2631795921,-1750.9320876101,-1602.2858731631 -gdb_22230,C[NH2+]CC(=N[O-])C(C)=O,2.70295,1.07273,0.79637,4.4983,80.26,-0.1852,-0.064,0.1213,1438.7778,0.156642,-456.287463,-456.277515,-456.276571,-456.322498,35.321,-1728.155393437,-1738.798573586,-1749.467481604,-1600.013035565 -gdb_22231,C[NH2+]CC(=N[O-])C(N)=O,2.85012,1.08507,0.81252,4.8528,76.64,-0.1816,-0.039,0.1427,1389.3562,0.14611,-472.366304,-472.357117,-472.356172,-472.400221,33.833,-1629.0246591621,-1639.256193407,-1649.3314779111,-1506.5581201951 -gdb_22232,C[NH2+]CC(=NO)C([O-])=O,2.30809,1.1573,0.83532,14.5872,71.4,-0.1776,-0.0153,0.1622,1360.0395,0.134314,-492.198403,-492.188577,-492.187633,-492.234644,34.022,-1535.936209048,-1544.878212298,-1554.3611283061,-1421.66556513 -gdb_22233,COCC(=N[O-])C(N)=[NH2+],2.31333,1.29152,0.95563,5.7409,76.22,-0.181,-0.0372,0.1439,1255.5843,0.145121,-472.355705,-472.34601,-472.345066,-472.390196,35.501,-1622.3736912711,-1632.286450944,-1642.362362957,-1500.26734247 -gdb_22234,CC(C)C(=NO)CCO,2.37745,0.90334,0.79776,1.4572,81.6,-0.2434,0.0104,0.2538,1562.9417,0.191269,-441.443856,-441.43263,-441.431685,-441.48036,40.313,-1974.5549599041,-1987.0624692921,-1999.5097378161,-1827.5860770141 -gdb_22235,CC(O)C(CCO)=NO,2.11428,1.05985,0.83402,0.9433,74.3,-0.2495,-0.0045,0.245,1441.8266,0.167983,-477.370106,-477.359363,-477.358419,-477.406397,38.673,-1791.9429383051,-1802.9758015431,-1814.237705566,-1657.9553340981 -gdb_22236,CCCC(=NO)C(C)C,2.03289,0.9818,0.75779,0.473,88.74,-0.2386,0.0205,0.2591,1656.6481,0.21449,-405.525466,-405.514037,-405.513093,-405.562302,41.581,-2162.099202243,-2176.257060301,-2189.8909483441,-2002.223714241 -gdb_22237,CCCC(=NO)C(C)O,2.13514,0.9919,0.75557,1.4322,81.89,-0.2406,0.0173,0.2579,1605.7355,0.190611,-441.451323,-441.440079,-441.439135,-441.487868,40.546,-1979.240569607,-1991.7367838331,-2004.1846798661,-1832.297414586 -gdb_22238,C[NH2+]CC(=N[O-])C(C)O,1.98566,1.12883,0.85449,9.5747,86.52,-0.1261,0.0262,0.1523,1455.5417,0.179201,-457.431629,-457.420358,-457.419414,-457.468945,39.549,-1818.278236017,-1829.8683272471,-1841.7232272751,-1678.1962644021 -gdb_22239,CC(C)C(=NO)COC,1.96804,1.24634,0.90617,0.8282,81.71,-0.2488,0.0026,0.2513,1400.3264,0.191011,-441.436297,-441.425128,-441.424183,-441.473379,39.663,-1969.8116193731,-1982.354896774,-1994.802165298,-1823.2054366851 -gdb_22240,CC(=NO)C(O)CCO,3.13844,0.71453,0.67797,0.8159,75.48,-0.247,0.0078,0.2548,1717.4597,0.166946,-477.37159,-477.360301,-477.359357,-477.408907,39.333,-1792.8741616611,-1803.564404985,-1814.826309008,-1659.530381688 -gdb_22241,CC(CCO)C(C)=NO,3.0569,0.74455,0.65832,1.476,82.4,-0.2396,0.0187,0.2584,1747.4793,0.190656,-441.446218,-441.434783,-441.433839,-441.483587,40.433,-1976.0371361621,-1988.413496169,-2000.861392202,-1829.611048557 -gdb_22242,CCCC(C)C(C)=NO,2.99103,0.74548,0.66225,0.632,89.71,-0.238,0.0199,0.2579,1815.7309,0.214147,-405.52643,-405.514806,-405.513862,-405.563867,41.688,-2162.7041209191,-2176.7396147221,-2190.373502765,-2003.2057658261 -gdb_22243,CCCC(O)C(C)=NO,3.0709,0.71866,0.67935,1.6643,82.8,-0.2448,0.0099,0.2548,1785.9065,0.190383,-441.451698,-441.440203,-441.439259,-441.489146,40.601,-1979.4758854821,-1991.814594949,-2004.262490982,-1833.0993710881 -gdb_22244,CCOC(C)C(C)=NO,2.85042,0.79497,0.74298,0.9517,83.49,-0.2434,0.0135,0.2569,1675.0077,0.189802,-441.447643,-441.436088,-441.435144,-441.485668,40.302,-1976.9313364871,-1989.2323954141,-2001.680291447,-1830.916894786 -gdb_22245,COCC(C)C(C)=NO,2.88064,0.81908,0.68857,0.4373,82.84,-0.2409,0.0158,0.2567,1700.6149,0.190291,-441.441645,-441.430228,-441.429284,-441.478847,39.966,-1973.1675375051,-1985.555192674,-1998.003088707,-1826.6366558971 -gdb_22246,COCC(O)C(C)=NO,3.38088,0.7546,0.71116,2.3482,76.35,-0.2441,0.0066,0.2508,1663.7851,0.167246,-477.36815,-477.357189,-477.356245,-477.405015,38.297,-1790.7155307011,-1801.611596977,-1812.873501,-1657.08811666 -gdb_22247,CC(=O)C(=N[O-])C(N)=[NH2+],2.21094,1.59435,0.93161,4.8695,75.01,-0.1969,-0.0515,0.1454,1191.6699,0.121493,-471.207413,-471.198145,-471.197201,-471.241499,33.89,-1529.661746557,-1538.0653470851,-1546.9552670881,-1420.672218383 -gdb_22248,NC(=[NH2+])C(=N[O-])C(N)=O,2.20216,1.64636,0.94274,4.7888,71.93,-0.1912,-0.0452,0.1459,1153.1079,0.111848,-487.278337,-487.269467,-487.268523,-487.311632,33.334,-1425.563023529,-1433.327192386,-1441.6241163841,-1322.454509703 -gdb_22249,CC(=N[O-])C(O)C(N)=[NH2+],2.57878,1.2023,0.85669,5.8588,75.13,-0.1991,-0.0094,0.1898,1318.7473,0.146019,-472.355464,-472.345455,-472.344511,-472.391152,36.119,-1622.222461602,-1631.938183449,-1642.014095462,-1500.867241074 -gdb_22250,CC(C(C)=O)C(C)=NO,2.81026,1.0514,0.8777,2.5111,78.84,-0.2383,-0.0163,0.2219,1389.8398,0.166235,-440.272807,-440.261721,-440.260777,-440.309866,38.751,-1867.5627928771,-1878.3810480371,-1889.6429520601,-1734.3131392541 -gdb_22251,CC(C(N)=O)C(C)=NO,2.82339,1.0575,0.90378,3.4947,75.22,-0.2391,0.0138,0.2529,1340.2256,0.156104,-456.344801,-456.333944,-456.333,-456.381457,38.353,-1764.1355044791,-1774.208278947,-1784.8771869651,-1637.010338696 -gdb_22252,CC(C)C(=NO)C(=O)N,1.7156,1.59287,1.00856,3.2577,76.34,-0.2484,-0.0378,0.2106,1251.2244,0.157028,-456.347492,-456.336926,-456.335982,-456.383697,38.015,-1765.824131198,-1776.079510785,-1786.7484188031,-1638.4159588561 -gdb_22253,CC(O)C(=N[O-])C(N)=[NH2+],2.23907,1.37337,1.0123,6.079,76.25,-0.1776,-0.0336,0.144,1212.9017,0.144719,-472.367608,-472.357982,-472.357038,-472.401533,36.527,-1629.8429308981,-1639.798988692,-1649.874900705,-1507.381412003 -gdb_22254,CC(=NO)C(=O)N(C)C,2.67009,1.14608,0.86838,3.1733,78.49,-0.2378,-0.0263,0.2115,1363.0391,0.156176,-456.330756,-456.319924,-456.31898,-456.367317,37.254,-1755.3221405741,-1765.410602767,-1776.079510785,-1628.137361436 -gdb_22255,CC(C)C(=NO)C(C)C,2.06848,1.17727,0.97893,0.4357,88.19,-0.2409,0.0161,0.257,1413.1686,0.214318,-405.523969,-405.512574,-405.51163,-405.559846,42.231,-2161.15982127,-2175.339014634,-2188.9729026771,-2000.682552137 -gdb_22256,CC(C)C(=NO)C(C)O,1.80902,1.3744,1.04135,1.4152,81.68,-0.2407,0.0104,0.2511,1309.3079,0.190915,-441.447311,-441.436213,-441.435269,-441.482921,40.973,-1976.7230034991,-1989.3108340391,-2001.7587300721,-1829.193127563 -gdb_22257,CC(C)C(C)C(C)=NO,2.33618,1.0373,0.86778,0.4709,88.55,-0.239,0.0167,0.2556,1498.0304,0.213751,-405.525246,-405.513634,-405.51269,-405.562417,42.288,-2161.9611502631,-2176.0041741741,-2189.638062217,-2002.2958777761 -gdb_22258,CC(C)C(O)C(C)=NO,2.53564,1.00109,0.86509,1.7213,81.81,-0.2453,0.009,0.2543,1459.6339,0.189849,-441.452281,-441.44077,-441.439826,-441.48916,41.303,-1979.8417232291,-1992.170392552,-2004.618288585,-1833.1081562141 -gdb_22259,CC(O)C(C)C(C)=NO,2.44504,1.03916,0.87081,1.7541,81.88,-0.2344,0.0182,0.2526,1445.6073,0.190207,-441.451893,-441.440496,-441.439551,-441.488999,41.161,-1979.5982497371,-1991.9984550861,-2004.44572361,-1833.007127265 -gdb_22260,CC(O)C(O)C(C)=NO,2.29182,1.12276,0.98249,2.217,74.06,-0.2471,0.0047,0.2518,1312.4448,0.167275,-477.380704,-477.369896,-477.368952,-477.416733,39.249,-1798.5932786871,-1809.58535384,-1820.847257863,-1664.4412671221 -gdb_22261,CC(=NO)C1(CCC1)C,2.73711,1.10825,0.99707,0.5647,85.35,-0.2367,0.0187,0.2554,1327.2353,0.192139,-404.308221,-404.298089,-404.297145,-404.343294,37.958,-2026.118629452,-2039.313261195,-2051.761157228,-1878.507804855 -gdb_22262,CC(=NO)C1(C)CCO1,2.62449,1.17908,1.08024,1.1381,78.2,-0.2433,0.0102,0.2536,1242.4275,0.16801,-440.235226,-440.225181,-440.224237,-440.270666,36.43,-1843.9803771481,-1855.451869177,-1866.7137732,-1709.714786454 -gdb_22263,CC(=NO)C1(COC1)C,2.72631,1.11818,1.01051,1.9253,77.88,-0.2438,0.0079,0.2517,1278.2679,0.168307,-440.226297,-440.216303,-440.215359,-440.261639,36.131,-1838.377349287,-1849.880844275,-1861.142748298,-1704.050262711 -gdb_22264,CC(=NO)C1(CCC1)O,2.43906,1.27608,1.05433,1.5414,78.06,-0.2467,0.0092,0.2558,1231.9186,0.168192,-440.234834,-440.224855,-440.223911,-440.270056,36.937,-1843.73439362,-1855.247301243,-1866.509205266,-1709.332005964 -gdb_22265,CC(=N[O-])C1(O)C[NH2+]C1,2.36503,1.42145,1.0351,4.2104,76.49,-0.1985,-0.0113,0.1873,1188.7371,0.158219,-456.257602,-456.248203,-456.247259,-456.292488,34.473,-1709.4173471881,-1720.405029778,-1731.073937796,-1581.181490475 -gdb_22266,CC(=NO)C1(C)CC1O,2.1901,1.35532,1.03522,2.0966,78.67,-0.237,-0.0011,0.2359,1242.5163,0.167494,-440.234067,-440.223788,-440.222844,-440.269229,37.996,-1843.253094217,-1854.57774914,-1865.839653163,-1708.813056021 -gdb_22267,CC(=NO)C1(O)CC1O,2.21534,1.42535,1.01707,2.6514,72.38,-0.229,-0.0064,0.2226,1195.9533,0.143827,-476.159105,-476.149318,-476.148374,-476.193813,36.642,-1659.8805317101,-1669.736188064,-1679.812100077,-1538.270542528 -gdb_22268,CC1CC1(C)C(C)=NO,2.6477,1.07347,0.91949,0.4895,86.22,-0.2347,0.0161,0.2508,1400.3042,0.190918,-404.308093,-404.297297,-404.296353,-404.343959,39.622,-2026.0383083001,-2038.8162740671,-2051.2641701,-1878.9250983401 -gdb_22269,CC1CC1(O)C(C)=NO,2.9363,1.03768,0.92974,0.7827,79.84,-0.2334,0.008,0.2414,1357.4532,0.167369,-440.235828,-440.225404,-440.22446,-440.271322,38.311,-1844.3581375661,-1855.5918036841,-1866.8537077071,-1710.126432358 -gdb_22270,CC1NC1(C)C(C)=NO,2.70299,1.07861,0.91974,1.0828,82.92,-0.2364,0.0045,0.2409,1378.6609,0.179527,-420.352534,-420.341842,-420.340898,-420.388324,38.847,-1905.321264425,-1917.2753108751,-1929.130210903,-1764.5377377481 -gdb_22271,CC1OC1(C)C(C)=NO,2.78037,1.05322,0.93497,1.3682,78.9,-0.2492,0.006,0.2551,1364.0267,0.166298,-440.237414,-440.226619,-440.225675,-440.273775,38.332,-1845.3533668401,-1856.3542271191,-1867.616131142,-1711.6657119351 -gdb_22272,CN1CC1(C)C(C)=NO,2.98061,1.01126,0.97198,1.2976,83.09,-0.2262,0.0146,0.2408,1360.3767,0.178738,-420.340336,-420.329514,-420.328569,-420.376919,38.837,-1897.666909643,-1909.5393799231,-1921.393652442,-1757.380997603 -gdb_22273,CC(=NO)C1CC(=N)O1,3.6261,0.96077,0.85235,2.7561,74.14,-0.2605,-0.0084,0.252,1357.7753,0.134146,-455.105472,-455.096274,-455.09533,-455.140846,32.861,-1614.2970229321,-1623.633729343,-1633.116645351,-1499.738352383 -gdb_22274,CC(=O)C1CC(C1)=NO,4.64754,0.81237,0.74795,2.6679,77.6,-0.2438,-0.0189,0.2249,1512.1002,0.144716,-439.05397,-439.044412,-439.043468,-439.0896,34.119,-1730.5832257581,-1740.5832091821,-1750.659121195,-1609.8078235461 -gdb_22275,CC(=NO)C1CC(=O)C1,3.84593,0.87828,0.77829,2.9458,76.39,-0.2398,-0.0178,0.222,1448.1766,0.144415,-439.0575,-439.047931,-439.046987,-439.093246,34.29,-1732.798332528,-1742.791413353,-1752.867325366,-1612.09572136 -gdb_22276,CC(=NO)C1CC(=O)N1,3.72921,0.92026,0.81802,3.9374,72.91,-0.2478,-0.0035,0.2443,1387.5372,0.133929,-455.126411,-455.116975,-455.116031,-455.162001,33.49,-1627.4364338831,-1636.623793152,-1646.10670916,-1513.013305278 -gdb_22277,CC(=NO)C1CC(=O)O1,3.6308,0.96209,0.85413,3.9644,68.94,-0.2666,-0.0135,0.2531,1332.0543,0.122181,-475.010427,-475.001451,-475.000506,-475.045315,31.832,-1566.9263685221,-1575.513829187,-1584.403121681,-1458.8002927321 -gdb_22278,CC(=O)N1CC(=NO)C1,4.71753,0.84849,0.73213,3.235,75.38,-0.2434,-0.0133,0.2301,1485.1538,0.133652,-455.113518,-455.104028,-455.103084,-455.148854,33.086,-1619.3459603461,-1628.4994341291,-1637.982350137,-1504.763444455 -gdb_22279,NC(=O)C1CC(C1)=NO,4.8642,0.78289,0.7745,3.8223,74.17,-0.241,0.0093,0.2502,1476.0037,0.13459,-455.125941,-455.116493,-455.115549,-455.161635,33.759,-1627.1415046531,-1636.3213338141,-1645.804249822,-1512.7836369841 -gdb_22280,C1C(=NO)CN1C(=O)N,4.76801,0.86824,0.75418,3.1586,70.95,-0.2446,-0.0074,0.2372,1424.5793,0.123821,-471.176422,-471.167571,-471.166627,-471.210388,32.266,-1510.214615138,-1518.879886919,-1527.769806922,-1401.1497858841 -gdb_22281,CC(C)C1CC(C1)=NO,4.07926,0.78794,0.68559,1.0692,87.35,-0.2392,0.0106,0.2498,1671.6705,0.191951,-404.308049,-404.297935,-404.296991,-404.34329,37.817,-2026.0106979041,-2039.2166248091,-2051.664520842,-1878.5052948191 -gdb_22282,CC(C)N1CC(=NO)C1,4.2611,0.82433,0.71316,0.9181,84.87,-0.2195,0.0062,0.2258,1600.3687,0.180207,-420.341966,-420.332062,-420.331117,-420.376713,36.801,-1898.6897493131,-1911.1382728551,-1922.992545374,-1757.2517307491 -gdb_22283,CC(O)C1CC(C1)=NO,4.17584,0.79038,0.69167,1.7114,80.1,-0.241,0.0078,0.2488,1612.9043,0.168376,-440.233355,-440.223434,-440.22249,-440.268683,36.643,-1842.8063078091,-1854.355610954,-1865.617514977,-1708.4704361071 -gdb_22284,CC(=NO)C1CC(O)C1,2.56243,1.2344,0.97885,2.3204,78.25,-0.2407,-0.0007,0.2399,1269.2765,0.169334,-440.235534,-440.225906,-440.224961,-440.270872,35.719,-1844.17364992,-1855.906813202,-1867.168089716,-1709.844053308 -gdb_22285,CC1CC(C1)C(C)=NO,3.94289,0.83577,0.74682,0.5832,86.34,-0.2357,0.0188,0.2544,1591.8807,0.192196,-404.309309,-404.299035,-404.298091,-404.345264,37.572,-2026.8013592441,-2039.9068847091,-2052.354780742,-1879.7439975851 -gdb_22286,CC1CC(O1)C(C)=NO,3.86016,0.89886,0.79261,1.1202,79.29,-0.2456,0.0096,0.2552,1490.1627,0.168428,-440.236614,-440.226621,-440.225677,-440.272492,35.898,-1844.8513596401,-1856.3554821371,-1867.6173861601,-1710.8606178881 -gdb_22287,CC1(C)C2CC(=NO)C12,3.72543,1.00811,0.98244,1.2639,84.75,-0.2268,0.0154,0.2422,1309.9189,0.169062,-403.085025,-403.075808,-403.074864,-403.118457,35.552,-1886.403750602,-1898.3954475921,-1909.657351615,-1751.1341455081 -gdb_22288,CC1(C)C2N1CC2=NO,3.91469,1.01267,0.98996,1.1214,81.47,-0.2259,0.0019,0.2278,1284.498,0.157302,-419.122904,-419.113808,-419.112863,-419.15627,34.731,-1761.5689926691,-1772.7474379951,-1783.415718504,-1632.6353459481 -gdb_22289,CC1(O)C2CC(=NO)C12,3.81177,1.00903,0.98097,0.8171,77.36,-0.2248,0.0125,0.2374,1259.2376,0.145283,-439.00922,-439.000303,-438.999358,-439.04237,34.438,-1702.5021980081,-1712.9044147011,-1722.979699205,-1580.1705734761 -gdb_22290,C1C(=NO)C=CNC1=O,3.67603,1.13637,0.88749,2.8416,75.83,-0.2158,-0.0461,0.1697,1220.8824,0.113743,-453.958721,-453.950886,-453.949942,-453.991347,29.642,-1522.5520695871,-1530.9669652771,-1539.263889275,-1419.6399660781 -gdb_22291,C1C=CC(=NO)CC1=O,3.24711,1.16986,0.90969,2.6475,77.86,-0.2305,-0.0443,0.1862,1230.3125,0.12414,-437.882028,-437.87398,-437.873036,-437.915005,30.365,-1623.030693194,-1632.2011097201,-1641.091029723,-1513.961471377 -gdb_22292,C1C=CC(=O)CC1=NO,3.23849,1.17467,0.91344,3.4612,75.94,-0.2385,-0.0557,0.1828,1223.368,0.124206,-437.882269,-437.874235,-437.873291,-437.915267,30.293,-1623.1819228631,-1632.361124515,-1641.251044518,-1514.125878735 -gdb_22293,ON=C1CCOC(=N)C1,2.82446,1.26379,0.9215,2.9109,73.6,-0.2508,-0.0024,0.2485,1224.9515,0.136505,-455.123447,-455.115186,-455.114242,-455.156828,31.073,-1625.576497207,-1635.501179551,-1644.984095559,-1509.7672012211 -gdb_22294,C1CC(=NO)CC(=O)C1,2.46357,1.33775,0.93956,2.6514,76.34,-0.2364,-0.0222,0.2142,1232.7389,0.1479,-439.085305,-439.076908,-439.075964,-439.118716,31.911,-1750.246220273,-1760.974741646,-1771.050653659,-1628.07837559 -gdb_22295,C1CNC(=O)CC1=NO,2.65087,1.28594,0.91519,3.453,72.98,-0.2415,0.0003,0.2417,1229.6722,0.137214,-455.153273,-455.14491,-455.143965,-455.186934,31.244,-1644.292580641,-1654.153257067,-1663.635545566,-1528.658987175 -gdb_22296,C1COC(=O)CC1=NO,2.8338,1.26015,0.91421,3.901,68.52,-0.2605,-0.0093,0.2512,1210.0281,0.124165,-475.025038,-475.016863,-475.015918,-475.058586,30.213,-1576.094902521,-1585.1849978951,-1594.074290389,-1467.127964671 -gdb_22297,C1C(=NO)CNCC1=O,3.06323,1.17146,0.92202,2.0377,73.38,-0.2207,-0.0263,0.1945,1234.2094,0.136641,-455.118545,-455.110206,-455.109262,-455.151929,31.343,-1622.500448089,-1632.3761847311,-1641.859100739,-1506.69303463 -gdb_22298,C1C(=NO)COCC1=O,3.03226,1.20337,0.9421,2.0889,68.48,-0.2403,-0.0315,0.2088,1201.1101,0.12335,-474.997152,-474.988964,-474.98802,-475.030365,30.56,-1558.5961865471,-1567.678124304,-1576.568044307,-1449.419033182 -gdb_22299,CC1=CC(=NO)CCC1,2.46244,1.27055,0.87144,1.5602,89.72,-0.2149,-0.0228,0.1921,1344.9943,0.171477,-403.14539,-403.136525,-403.135581,-403.178764,34.104,-1924.2833313871,-1936.4959115451,-1947.757815568,-1788.9773307711 -gdb_22300,CC1=CC(=NO)CCN1,2.62433,1.26286,0.88142,2.9687,87.18,-0.1853,-0.0063,0.179,1310.9166,0.160322,-419.197249,-419.188397,-419.187453,-419.230525,33.871,-1808.2211492741,-1819.5527067961,-1830.221614814,-1679.2310267431 -gdb_22301,CC1=CC(=NO)COC1,2.59333,1.27829,0.8848,1.8472,82.74,-0.2242,-0.0312,0.1931,1293.3296,0.147285,-439.057564,-439.048874,-439.04793,-439.090871,32.606,-1732.8384931041,-1743.3831543401,-1753.4590663531,-1610.605387485 -gdb_22302,C1CC(=CC(=NO)C1)N,2.54005,1.27252,0.87703,3.1138,87.4,-0.187,-0.0032,0.1838,1307.0555,0.160955,-419.2007,-419.192073,-419.191128,-419.233675,33.908,-1810.386682833,-1821.8594298801,-1832.527710389,-1681.2076800931 -gdb_22303,C1C(=CC(=NO)CO1)N,2.67582,1.28161,0.89045,3.1194,80.34,-0.1965,-0.0114,0.1852,1255.4824,0.136821,-455.111818,-455.103402,-455.102458,-455.144652,32.391,-1618.2791950461,-1628.106613495,-1637.589529503,-1502.126651637 -gdb_22304,CC1=CCCC(=NO)C1,2.441,1.27659,0.88804,0.6981,85.36,-0.2345,0.0158,0.2502,1330.8693,0.170967,-403.138825,-403.129867,-403.128923,-403.17247,34.283,-1920.1637348021,-1932.3179566231,-1943.579860646,-1785.0277891251 -gdb_22305,CC1CC(CC=C1)=NO,3.20646,1.09638,0.86378,0.5998,84.92,-0.2392,0.014,0.2533,1360.2656,0.171074,-403.133853,-403.124996,-403.124052,-403.167391,34.119,-1917.0437600541,-1929.2613602841,-1940.523264307,-1781.8406709141 -gdb_22306,ON=C1CC=CC(O)C1,3.26615,1.10183,0.86617,1.6416,77.27,-0.2437,0.0072,0.251,1302.8992,0.147459,-439.056223,-439.047577,-439.046633,-439.089597,32.978,-1731.997003535,-1742.5692751671,-1752.64518718,-1609.8059410191 -gdb_22307,CC1CC(C=CN1)=NO,2.96347,1.21634,1.01811,2.816,84.51,-0.1867,-0.0075,0.1793,1219.0691,0.160554,-419.19154,-419.18287,-419.181926,-419.224532,33.67,-1804.638700393,-1816.084464553,-1826.753372571,-1675.4703653061 -gdb_22308,CC1CC=CC(C1)=NO,3.24084,1.08423,0.84481,1.2014,87.76,-0.2215,-0.027,0.1945,1377.5008,0.171543,-403.139917,-403.131171,-403.130227,-403.173071,33.965,-1920.8489746301,-1933.1362283591,-1944.398132382,-1785.4049220341 -gdb_22309,CN1CC=CC(=NO)C1,3.37102,1.12263,0.87285,1.2985,85.26,-0.2168,-0.0295,0.1874,1325.0161,0.159688,-419.168755,-419.160166,-419.159222,-419.201737,32.931,-1790.340907828,-1801.8375002171,-1812.506408235,-1661.166297651 -gdb_22310,ON=C1CC(O)CC=C1,3.30694,1.09028,0.84841,2.0024,80.54,-0.2254,-0.0318,0.1936,1318.543,0.148036,-439.063776,-439.055281,-439.054336,-439.096726,32.765,-1736.736579012,-1747.403604503,-1757.478889007,-1614.27945268 -gdb_22311,CC1CC(CCO1)=NO,3.23094,1.08539,0.86708,0.37,79.74,-0.2363,0.0099,0.2462,1350.4379,0.171073,-440.263135,-440.254265,-440.253321,-440.296547,34.077,-1861.4935258291,-1873.702340933,-1884.9642449561,-1725.9553468831 -gdb_22312,CC1CCCC(C1)=NO,2.93807,1.08117,0.84893,0.8996,86.36,-0.2364,0.0165,0.2529,1411.2907,0.195219,-404.342344,-404.333253,-404.332308,-404.375889,35.535,-2047.5311190591,-2061.3789876711,-2073.826256195,-1898.9614607101 -gdb_22313,CC1COCC(C1)=NO,3.1467,1.09131,0.85729,1.2786,79.53,-0.2453,0.0059,0.2512,1362.397,0.171083,-440.255403,-440.246485,-440.245541,-440.288873,34.062,-1856.6416262411,-1868.820320913,-1880.082224936,-1721.1398428171 -gdb_22314,ON=C1CCCC(O)C1,3.01182,1.08173,0.85155,0.6096,79.01,-0.2401,0.0106,0.2507,1352.5619,0.171713,-440.266971,-440.258139,-440.257195,-440.300322,34.325,-1863.9006503531,-1876.133310799,-1887.395214822,-1728.324193358 -gdb_22315,ON=C1COCC(O)C1,3.20378,1.09731,0.86066,0.7189,72.19,-0.2465,0.0017,0.2482,1303.7795,0.147608,-476.178478,-476.169832,-476.168888,-476.211712,32.839,-1672.037263567,-1682.60890769,-1692.684819703,-1549.502326119 -gdb_22316,CC(CC1CC1O)=NO,4.04587,0.74658,0.69711,2.0024,79.5,-0.2363,0.019,0.2553,1636.2947,0.168186,-440.227323,-440.217047,-440.216103,-440.263567,37.158,-1839.0211735211,-1850.347710971,-1861.609614994,-1705.2601000631 -gdb_22317,CC1CC1CC(C)=NO,3.43018,0.77249,0.73503,0.7361,86.25,-0.2377,0.019,0.2567,1661.2248,0.191673,-404.304859,-404.294195,-404.293251,-404.341805,38.463,-2024.0089441941,-2036.8697411491,-2049.317637182,-1877.5734439541 -gdb_22318,CC1CN1CC(C)=NO,3.70219,0.78107,0.74877,1.1261,83.75,-0.2282,0.0156,0.2439,1617.9985,0.17979,-420.339951,-420.329467,-420.328523,-420.376598,37.532,-1897.425318678,-1909.5098870001,-1921.364787028,-1757.1795672141 -gdb_22319,CC1OC1CC(C)=NO,3.62601,0.81618,0.71767,1.9464,79.17,-0.2459,0.0071,0.253,1583.1579,0.16746,-440.231931,-440.221481,-440.220537,-440.268965,36.895,-1841.9127349931,-1853.1300858771,-1864.3919899,-1708.6473936451 -gdb_22320,CN1CC1CC(C)=NO,3.70713,0.82765,0.72906,1.0158,83.59,-0.2267,0.013,0.2397,1580.413,0.180026,-420.335222,-420.324869,-420.323925,-420.371312,37.461,-1894.457828617,-1906.624600618,-1918.479500646,-1753.86255464 -gdb_22321,CC1=C(CC(=NO)C1)C,3.10061,1.0637,0.80769,1.0709,86.5,-0.2237,0.0149,0.2386,1427.414,0.168923,-403.141903,-403.132225,-403.131281,-403.176361,35.915,-1922.0952075041,-1933.7976228451,-1945.059526868,-1787.4694266441 -gdb_22322,CC1=CC(=NO)C(=N)N1,3.55627,1.19701,0.9008,3.6273,82.7,-0.1942,-0.0482,0.1461,1244.8859,0.123886,-434.05008,-434.041326,-434.040382,-434.083437,32.356,-1567.609725823,-1576.3364934861,-1585.2264134891,-1458.4187672601 -gdb_22323,CC1=CC(=O)C(=NO)C1,3.48585,1.1632,0.88163,3.9552,79.54,-0.2282,-0.0652,0.163,1268.512,0.123147,-437.882304,-437.873788,-437.872844,-437.915584,31.391,-1623.2038856781,-1632.080627992,-1640.970547995,-1514.3247990881 -gdb_22324,CC1=CC(=NO)C(=O)C1,3.44171,1.16612,0.88044,2.9199,81.62,-0.2285,-0.0655,0.163,1271.568,0.122918,-437.881379,-437.87286,-437.871916,-437.914595,31.531,-1622.623439853,-1631.49829964,-1640.3882196431,-1513.7041926871 -gdb_22325,CC1=CC(=NO)C(=O)N1,3.58922,1.2044,0.90688,3.484,77.39,-0.2091,-0.0626,0.1466,1222.5038,0.112002,-453.952989,-453.944532,-453.943588,-453.985987,31.224,-1518.9551879991,-1526.979773091,-1535.276697089,-1416.2765178381 -gdb_22326,C1C(=CC(=O)C1=NO)N,3.49527,1.18673,0.89101,6.0301,77.95,-0.2147,-0.0422,0.1725,1221.3988,0.112569,-453.941452,-453.933063,-453.932119,-453.974401,31.481,-1511.7156166661,-1519.78287237,-1528.079796368,-1409.006198564 -gdb_22327,C1C(=CC(=NO)C1=O)N,2.41682,1.38697,0.88643,5.3706,79.48,-0.203,-0.048,0.155,1226.0736,0.112461,-453.941524,-453.93319,-453.932245,-453.97442,31.488,-1511.760797314,-1519.862566013,-1528.1588625021,-1409.018121235 -gdb_22328,CC1=CC(=O)CC1=NO,2.36823,1.40114,0.88993,3.5263,80.41,-0.2422,-0.0673,0.1748,1238.4256,0.123174,-437.896433,-437.887882,-437.886938,-437.929808,31.49,-1632.0699603391,-1640.924739838,-1649.814659841,-1523.250487104 -gdb_22329,CC1=CC(=NO)CC1=O,3.36374,1.11429,0.84572,2.4877,81.55,-0.2404,-0.0708,0.1696,1298.1742,0.12298,-437.894061,-437.885353,-437.884409,-437.927816,31.67,-1630.5815089911,-1639.3377695771,-1648.2276895801,-1522.0004891761 -gdb_22330,C1C(=O)C=C(C1=NO)N,3.50466,1.20624,0.90239,5.5614,77.99,-0.223,-0.0541,0.1688,1197.1426,0.112371,-453.952518,-453.943997,-453.943052,-453.985843,31.651,-1518.6596312601,-1526.644055776,-1534.940352265,-1416.186156542 -gdb_22331,C1C(=NO)C=C(C1=O)N,3.57926,1.11451,0.85469,2.4773,80.21,-0.209,-0.059,0.1501,1258.0923,0.112533,-453.952014,-453.943663,-453.942718,-453.984851,31.539,-1518.3433667241,-1526.4344677701,-1534.730764259,-1415.563667614 -gdb_22332,CC1=CC(O)C(C1)=NO,3.15804,1.14614,0.89753,2.2703,78.65,-0.2418,-0.004,0.2378,1297.7382,0.14611,-439.056048,-439.046856,-439.045912,-439.089922,34.274,-1731.8871894601,-1742.116841178,-1752.192753191,-1610.0098814441 -gdb_22333,CC1C=C(C)CC1=NO,2.25106,1.31996,0.87983,0.8335,85.44,-0.2304,0.0131,0.2435,1350.2868,0.16944,-403.137301,-403.127813,-403.126869,-403.1715,35.566,-1919.2074110861,-1931.0290531371,-1942.29095716,-1784.4191053951 -gdb_22334,CC1CC(=NO)C(=N)O1,2.83658,1.31113,1.02535,2.9564,75.02,-0.2498,-0.0422,0.2076,1178.4835,0.135754,-455.122622,-455.114119,-455.113175,-455.156086,31.811,-1625.058802282,-1634.831627448,-1644.3145434561,-1509.3015895431 -gdb_22335,CC1CC(=O)C(C1)=NO,3.28586,1.13336,0.86991,2.7298,78.03,-0.231,-0.0647,0.1663,1314.4605,0.146764,-439.07643,-439.067692,-439.066748,-439.109906,32.884,-1744.6770778981,-1755.1916187021,-1765.2675307151,-1622.5500213001 -gdb_22336,CC1CC(=NO)C(=O)N1,2.88022,1.27422,0.99451,3.8378,74.49,-0.2338,-0.0385,0.1953,1200.3935,0.136158,-455.146791,-455.138162,-455.137218,-455.180447,32.186,-1640.2250673031,-1649.918826335,-1659.4017423431,-1524.5883362921 -gdb_22337,CC1CC(=NO)C(=O)O1,2.9195,1.30387,1.02128,4.1377,70.03,-0.2552,-0.0572,0.1981,1164.1443,0.123634,-475.023737,-475.015355,-475.014411,-475.057234,30.868,-1575.278513312,-1584.238714323,-1593.1286343261,-1466.279572503 -gdb_22338,CN1CC(=NO)C(=O)C1,2.78712,1.32441,1.04376,2.0956,73.71,-0.2125,-0.071,0.1415,1162.5866,0.135181,-455.100973,-455.092369,-455.091424,-455.134451,31.888,-1611.4738599411,-1621.183306698,-1630.665595197,-1495.725432328 -gdb_22339,ON=C1CC(O)CC1=O,3.33473,1.13922,0.87248,1.9791,70.72,-0.2354,-0.0692,0.1662,1254.6747,0.123157,-474.999376,-474.990892,-474.989948,-475.032664,31.695,-1559.991766563,-1568.887961656,-1577.777881659,-1450.861676373 -gdb_22340,CC1=CC(O)CC1=NO,3.11568,1.15095,0.87851,1.4214,80.53,-0.2251,-0.031,0.1941,1294.9086,0.146588,-439.062315,-439.053185,-439.052241,-439.096748,34.103,-1735.8197883631,-1746.088345639,-1756.164257652,-1614.293257878 -gdb_22341,CC1CC(=NO)C(C)=C1,3.06914,1.15021,0.87654,0.9649,88.12,-0.214,-0.0196,0.1944,1352.7303,0.170044,-403.138585,-403.129171,-403.128227,-403.172904,35.39,-1920.013132642,-1931.881210359,-1943.143114382,-1785.3001280311 -gdb_22342,CC1CC(=NO)C(N)=N1,3.28959,1.18886,0.91005,1.7647,80.11,-0.2206,-0.0319,0.1887,1273.053,0.147866,-435.255441,-435.246456,-435.245511,-435.289053,34.215,-1696.1329816581,-1706.4919002301,-1716.5671847341,-1573.7310761181 -gdb_22343,CC1=CN(CC1=NO)C,3.20887,1.16607,0.87495,2.1578,87.46,-0.1762,-0.0091,0.1672,1327.3603,0.158483,-419.179611,-419.170165,-419.169221,-419.213536,34.722,-1797.153145532,-1808.111962708,-1818.780870726,-1668.570276342 -gdb_22344,CC1=CC(CC1O)=NO,3.03242,1.09627,0.85561,1.0005,82.21,-0.222,-0.0302,0.1918,1337.2714,0.146437,-439.066551,-439.057302,-439.056358,-439.101318,34.164,-1738.4779164871,-1748.6718001921,-1758.747712205,-1617.1609740081 -gdb_22345,CC1CC(C=C1C)=NO,3.01123,1.08488,0.83611,1.861,89.57,-0.2109,-0.0196,0.1913,1401.2369,0.169898,-403.141967,-403.132458,-403.131513,-403.176554,35.449,-1922.1353680801,-1933.9438324421,-1945.205108956,-1787.5905358811 -gdb_22346,CC1CC(C=C1N)=NO,3.11146,1.09002,0.84495,3.6331,86.67,-0.1847,0.0044,0.1892,1362.607,0.1594,-419.197478,-419.188179,-419.187235,-419.231828,35.349,-1808.364848835,-1819.4159098341,-1830.084817852,-1680.0486709701 -gdb_22347,CC1=CC(=NO)CN1C,3.37118,1.08155,0.83546,2.9857,88.26,-0.1768,-0.0074,0.1694,1373.2763,0.158234,-419.184758,-419.175279,-419.174335,-419.218781,34.854,-1800.382934355,-1811.3210437341,-1821.989951752,-1671.861561047 -gdb_22348,NC1=CC(CC1O)=NO,3.32647,1.07779,0.84096,2.694,79.58,-0.1929,-0.0049,0.188,1314.2368,0.136265,-455.123896,-455.115081,-455.114137,-455.157435,33.725,-1625.8582487481,-1635.435291106,-1644.9182071141,-1510.1480991841 -gdb_22349,CC1CC(=O)CC1=NO,2.36468,1.31531,0.94661,2.2933,75.43,-0.2449,-0.027,0.2179,1243.7681,0.145987,-439.083596,-439.074653,-439.073709,-439.117668,33.343,-1749.1738073921,-1759.5597088511,-1769.6356208641,-1627.420746158 -gdb_22350,CC1CC(CC1=O)=NO,3.34334,1.06935,0.83703,2.0229,75.99,-0.245,-0.0267,0.2184,1343.2761,0.145984,-439.085359,-439.076377,-439.075433,-439.119385,33.357,-1750.2801057591,-1760.641534367,-1770.71744638,-1628.4981791111 -gdb_22351,CC1NC(=O)CC1=NO,2.38121,1.3602,0.91057,3.4263,72.72,-0.246,-0.0092,0.2368,1239.5063,0.135468,-455.156701,-455.147869,-455.146924,-455.190796,32.615,-1646.4436814931,-1656.010056198,-1665.492344697,-1531.082426933 -gdb_22352,CC1OC(=N)CC1=NO,2.44062,1.36979,0.92136,2.7203,73.85,-0.2588,-0.0139,0.245,1233.813,0.135008,-455.130912,-455.122113,-455.121169,-455.165197,32.295,-1630.2608518921,-1639.847934394,-1649.330850402,-1515.018824042 -gdb_22353,CC1OC(=O)CC1=NO,2.45709,1.36374,0.92256,3.8725,68.66,-0.2659,-0.0213,0.2446,1212.4955,0.122872,-475.033115,-475.0245,-475.023555,-475.067204,31.327,-1581.1632927141,-1589.977284128,-1598.866576622,-1472.535837233 -gdb_22354,CN1CC(=NO)CC1=O,3.55481,1.08578,0.84486,3.0555,73.81,-0.2437,-0.0082,0.2355,1311.0465,0.135446,-455.151627,-455.142711,-455.141767,-455.18575,32.082,-1643.2597008271,-1652.7733647761,-1662.256280784,-1527.916016519 -gdb_22355,ON=C1CC(=O)CC1O,2.48868,1.31025,0.96328,3.3173,68.81,-0.2468,-0.0291,0.2177,1191.1896,0.122696,-475.007898,-474.999334,-474.99839,-475.041583,31.869,-1565.3393982611,-1574.185392634,-1583.075312637,-1456.458429144 -gdb_22356,ON=C1CC(O)C(=O)C1,3.54895,1.07257,0.84967,2.1018,68.7,-0.2594,-0.0405,0.2189,1278.0369,0.122727,-475.009072,-475.000608,-474.999664,-475.042414,31.711,-1566.0760938271,-1574.9848391,-1583.874759103,-1456.979889123 -gdb_22357,CC1CC(CC1C)=NO,3.09661,1.04799,0.87666,1.0093,85.47,-0.236,0.0146,0.2505,1397.5279,0.19352,-404.336631,-404.327022,-404.326078,-404.370939,36.841,-2043.9461601421,-2057.4689790921,-2069.916875125,-1895.8552911601 -gdb_22358,CC1CC(CC1O)=NO,2.74798,1.12352,0.9353,0.9801,77.75,-0.2424,0.0073,0.2497,1304.1369,0.170092,-440.261535,-440.252199,-440.251255,-440.295517,35.61,-1860.4895114291,-1872.4059073391,-1883.6678113621,-1725.3090126131 -gdb_22359,ON=C1CC(O)C(O)C1,2.88774,1.13956,0.96144,1.8003,70.89,-0.2501,-0.0044,0.2458,1239.9093,0.147032,-476.189667,-476.180856,-476.179912,-476.223318,33.756,-1679.058461768,-1689.5265669061,-1699.602478919,-1556.785195573 -gdb_22360,CC1=CC(=NO)C(O)C1,2.30561,1.32783,0.88778,1.4391,82.31,-0.221,-0.0288,0.1922,1301.7406,0.146506,-439.06722,-439.057998,-439.057053,-439.101759,33.989,-1738.8977200081,-1749.108546456,-1759.1838309601,-1617.4377054771 -gdb_22361,CC1CC(C)=CC1=NO,2.21249,1.33201,0.87899,1.681,89.15,-0.2113,-0.0194,0.1919,1353.389,0.169897,-403.143308,-403.133773,-403.132829,-403.178,35.405,-1922.9768576491,-1934.7690067771,-1946.0309108,-1788.4979138951 -gdb_22362,CC1CC(N)=CC1=NO,2.25856,1.34383,0.88681,3.4839,86.39,-0.1854,0.0045,0.1898,1310.3696,0.159419,-419.19868,-419.189381,-419.188437,-419.232917,35.297,-1809.1191146531,-1820.1701756521,-1830.8390836701,-1680.732028271 -gdb_22363,CC1NC(C)=CC1=NO,2.38774,1.31818,0.90868,2.6669,86.08,-0.1828,-0.0075,0.1753,1305.3081,0.158518,-419.194734,-419.18531,-419.184366,-419.228717,35.186,-1806.642964139,-1817.6155865131,-1828.284494531,-1678.0964904711 -gdb_22364,NC1=CC(=NO)C(O)C1,2.35829,1.34146,0.89348,3.1421,79.65,-0.193,-0.0042,0.1888,1259.367,0.136002,-455.123879,-455.114869,-455.113925,-455.158092,33.921,-1625.847581095,-1635.302259198,-1644.785175206,-1510.560372597 -gdb_22365,CC1CC(=NO)C(C)O1,2.26189,1.36661,1.02231,1.061,78.35,-0.2422,0.0024,0.2446,1240.6828,0.169338,-440.261231,-440.251712,-440.250768,-440.295899,35.389,-1860.2987486931,-1872.100310456,-1883.362214479,-1725.5487210511 -gdb_22366,CC1CC(C)C(C1)=NO,2.12915,1.30227,0.8557,0.8256,85.93,-0.237,0.0145,0.2515,1403.425,0.193498,-404.340305,-404.330616,-404.329672,-404.374656,36.878,-2046.2516282081,-2059.7242464381,-2072.172142471,-1898.1877421131 -gdb_22367,CC1CC(O)C(C1)=NO,3.16009,1.11594,0.87648,1.2089,78.38,-0.2496,-0.0016,0.248,1341.9085,0.170391,-440.263978,-440.25481,-440.253866,-440.297621,35.27,-1862.0225159161,-1874.0443333381,-1885.3062373611,-1726.629291549 -gdb_22368,CC1CC(O)CC1=NO,2.16451,1.30301,0.85832,1.1638,78.57,-0.2409,0.0097,0.2506,1346.6724,0.169942,-440.263275,-440.253832,-440.252888,-440.29749,35.686,-1861.5813770891,-1873.430629536,-1884.692533559,-1726.54708787 -gdb_22369,CN1CC(O)C(C1)=NO,2.5086,1.31559,1.0495,1.1486,74.96,-0.2088,-0.0054,0.2034,1198.2266,0.158668,-456.29011,-456.2809,-456.279956,-456.324243,34.418,-1729.8164097601,-1740.922691551,-1751.5915995691,-1601.10803877 -gdb_22370,ON=C1CC(O)CC1O,2.25172,1.30108,0.86967,2.6443,71.34,-0.2511,-0.002,0.2491,1291.0302,0.146344,-476.18648,-476.177263,-476.176319,-476.220629,34.429,-1677.0585905851,-1687.271927069,-1697.347839082,-1555.097823872 -gdb_22371,CC12CC(=NO)C1CO2,3.31001,1.16946,1.01004,1.2206,76.43,-0.2433,-0.0009,0.2424,1210.9407,0.14589,-439.014016,-439.005427,-439.004482,-439.04725,32.59,-1705.5117311721,-1716.119770817,-1726.195055321,-1583.2328173961 -gdb_22372,CC12CCC1C(C2)=NO,3.04253,1.17873,1.00277,1.0581,83.53,-0.2372,0.008,0.2452,1255.6648,0.169909,-403.089061,-403.080202,-403.079258,-403.122677,34.137,-1888.9363769261,-1901.1527221381,-1912.414626161,-1753.7822334881 -gdb_22373,CC12COC1C(C2)=NO,3.14458,1.19397,1.00972,2.242,76.73,-0.2452,-0.0087,0.2365,1212.5949,0.146203,-439.00687,-438.998319,-438.997375,-439.040132,32.319,-1701.0275518581,-1711.659436845,-1721.735348858,-1578.7662083341 -gdb_22374,ON=C1CC2(O)CCC12,3.134,1.18419,1.01056,1.6848,76.18,-0.2401,0.0049,0.245,1204.245,0.14599,-439.014199,-439.005486,-439.004542,-439.047816,33.171,-1705.626565319,-1716.156793848,-1726.232705861,-1583.58798749 -gdb_22375,ON=C1CC2(O)CNC12,3.21986,1.18608,1.00324,1.175,72.98,-0.2244,-0.0007,0.2237,1187.2066,0.13484,-455.049733,-455.041276,-455.040332,-455.082845,32.398,-1579.3202987811,-1589.121989361,-1598.604905369,-1463.3422028741 -gdb_22376,ON=C1CC2(O)COC12,3.22798,1.2021,1.01786,2.7315,69.48,-0.2482,-0.0131,0.2351,1161.16,0.122226,-474.929826,-474.921394,-474.92045,-474.963103,31.37,-1516.348515613,-1525.2773411741,-1534.1672611771,-1407.211522824 -gdb_22377,CC12CC(=NO)C1C2O,2.76593,1.20239,1.01403,1.392,77.57,-0.2255,0.0171,0.2425,1227.0279,0.145519,-439.01305,-439.003947,-439.003003,-439.046554,34.429,-1704.9055574781,-1715.191057497,-1725.26696951,-1582.7960711321 -gdb_22378,CC1C2C(CC12C)=NO,2.64446,1.199,0.99617,1.4407,84.88,-0.2249,0.0179,0.2428,1281.1379,0.169053,-403.088301,-403.078911,-403.077967,-403.122069,35.691,-1888.4594700861,-1900.3426080191,-1911.604512042,-1753.4007080161 -gdb_22379,CC1C2C(CC12O)=NO,2.70559,1.20197,0.99985,2.1389,77.58,-0.2205,0.0153,0.2357,1230.3512,0.145063,-439.009602,-439.000302,-438.999358,-439.043455,34.767,-1702.7419064461,-1712.903787192,-1722.979699205,-1580.8514207411 -gdb_22380,CN1C2C(CC12C)=NO,2.86017,1.19492,1.01527,0.9507,81.56,-0.2318,0.0077,0.2395,1243.5878,0.157076,-419.121272,-419.112007,-419.111063,-419.154983,34.842,-1760.544897981,-1771.6172942861,-1782.286202304,-1631.8277418651 -gdb_22381,ON=C1CC2(O)C(O)C12,2.84,1.20651,1.01897,1.3743,69.91,-0.2303,0.0128,0.2431,1175.1911,0.121594,-474.934179,-474.925238,-474.924294,-474.967627,33.41,-1519.08006229,-1527.68948577,-1536.579405773,-1410.05037354 -gdb_22382,CC12CC(CC1N2)=NO,4.03157,1.07402,0.95454,1.1071,78.86,-0.2427,0.0027,0.2454,1263.8108,0.159501,-419.165418,-419.156922,-419.155978,-419.198324,33.031,-1788.246910295,-1799.8018610211,-1810.470769039,-1659.0246094341 -gdb_22383,CC12CC(CC1O2)=NO,4.15943,1.07529,0.94933,1.8518,75.1,-0.2444,0.0086,0.253,1251.7418,0.146441,-439.050402,-439.04193,-439.040986,-439.083384,32.519,-1728.3442736461,-1739.025731844,-1749.101643857,-1605.9072276021 -gdb_22384,CC12CC1CC(C2)=NO,3.90863,1.06782,0.95355,0.8776,82.48,-0.2394,0.0115,0.2509,1287.1661,0.170872,-403.120489,-403.111877,-403.110933,-403.153418,33.879,-1908.6577297781,-1921.0290697131,-1932.290973736,-1773.0724876571 -gdb_22385,ON=C1CC2CC2(O)C1,3.99773,1.06994,0.9533,1.2196,74.91,-0.2427,0.0062,0.2488,1234.2757,0.147158,-439.042632,-439.034332,-439.033388,-439.075285,32.719,-1723.4685287161,-1734.2579184621,-1744.333830475,-1600.8250322111 -gdb_22386,CC12CC(C1)CC2=NO,2.61673,1.50893,1.13526,0.9797,82.71,-0.2347,0.0243,0.259,1133.0664,0.171515,-403.109305,-403.101041,-403.100097,-403.141689,33.068,-1901.6396691221,-1914.2293821891,-1925.491286212,-1765.7124345961 -gdb_22387,CC12CC(CC1=NO)O2,2.7505,1.50185,1.14601,1.5043,75.31,-0.2441,0.0118,0.2559,1094.1134,0.147045,-439.029429,-439.021287,-439.020343,-439.061832,31.888,-1715.1835273891,-1726.072063557,-1736.1479755701,-1592.3831536341 -gdb_22388,CC12CN(C1)CC2=NO,2.64846,1.52994,1.14079,1.1395,78.87,-0.2272,0.0167,0.2439,1108.9836,0.160026,-419.134227,-419.126081,-419.125137,-419.166576,32.166,-1768.6742770761,-1780.4488559521,-1791.11776397,-1639.1024537021 -gdb_22389,ON=C1CC2CC1(O)C2,2.71354,1.51804,1.15197,1.2738,75.52,-0.2411,0.0133,0.2544,1082.479,0.148248,-439.03727,-439.02939,-439.028446,-439.069297,31.65,-1720.103825458,-1731.156768984,-1741.232680997,-1597.0675083191 -gdb_22390,ON=C1CN2CC1(O)C2,2.75184,1.53509,1.15689,1.3568,71.91,-0.2371,0.0055,0.2426,1059.1525,0.136691,-455.061988,-455.054242,-455.053298,-455.093953,30.735,-1587.010421576,-1597.258271055,-1606.741187063,-1470.312572846 -gdb_22391,CC(=NO)CC1CCC1,4.07696,0.76429,0.69653,0.6786,86.56,-0.2375,0.0162,0.2537,1670.2539,0.192694,-404.305905,-404.295722,-404.294778,-404.34296,36.785,-2024.6653186081,-2037.8279473921,-2050.275843425,-1878.2982168491 -gdb_22392,CC(CC1CCO1)=NO,3.69834,0.82479,0.78083,1.973,79.29,-0.2348,0.0168,0.2516,1537.1834,0.16877,-440.228652,-440.218649,-440.217704,-440.265513,35.084,-1839.8551329821,-1851.3529803891,-1862.6142569031,-1706.4812325771 -gdb_22393,CC(=NO)CC1COC1,4.35677,0.75755,0.68665,1.3574,78.77,-0.2452,0.0084,0.2536,1623.6096,0.169135,-440.22312,-440.213218,-440.212274,-440.259374,34.922,-1836.3837531941,-1847.94497901,-1859.206883033,-1702.628954826 -gdb_22394,ON=C1CC(CC#C)C1,6.15919,0.70468,0.65286,0.6576,82.62,-0.2436,0.0042,0.2478,1652.6977,0.144974,-401.863209,-401.853803,-401.852859,-401.898428,34.585,-1747.554834172,-1757.6508264731,-1767.726738486,-1626.777549433 -gdb_22395,ON=C1CC(CC#N)C1,6.2527,0.70105,0.65113,3.5388,77.46,-0.2539,-0.0076,0.2463,1624.3081,0.134784,-417.971146,-417.962119,-417.961175,-418.006213,32.45,-1666.682101761,-1676.12673972,-1685.609655728,-1552.1868096211 -gdb_22396,C#CCN1CC(=NO)C1,6.60071,0.72899,0.67231,0.8668,79.94,-0.2283,0.0002,0.2285,1594.4179,0.133239,-417.891418,-417.882228,-417.881284,-417.925867,33.507,-1616.652064209,-1625.994418201,-1635.477334209,-1501.768971507 -gdb_22397,C1C(=NO)CN1CC#N,6.78146,0.72211,0.66862,3.9573,74.81,-0.2463,-0.0124,0.2339,1570.9089,0.122965,-433.998016,-433.989182,-433.988238,-434.032362,31.439,-1534.939097247,-1543.61566419,-1552.505584193,-1426.368745085 -gdb_22398,ON=C1CC(C1)OC=N,7.46458,0.65677,0.62435,2.9608,76.98,-0.2515,-0.0045,0.2471,1710.6538,0.133935,-455.083133,-455.073969,-455.073025,-455.118568,32.544,-1600.279099381,-1609.637141098,-1619.120057106,-1485.758706881 -gdb_22399,ON=C1CC(CC=O)C1,6.88542,0.63657,0.60053,1.9554,77.9,-0.2499,-0.0272,0.2228,1757.2969,0.144887,-439.039449,-439.030021,-439.029077,-439.075263,33.397,-1721.471167569,-1731.552727163,-1741.628639176,-1600.811227013 -gdb_22400,C1C(=NO)CN1CC=O,7.04959,0.66073,0.62371,2.3529,74.86,-0.2369,-0.0312,0.2058,1691.7453,0.133035,-455.07086,-455.06163,-455.060686,-455.10604,32.444,-1592.577681424,-1601.894307547,-1611.377223555,-1477.897274129 -gdb_22401,ON=C1CC(C1)NC=O,5.77408,0.68821,0.66539,3.1805,75.89,-0.2507,-0.003,0.2478,1635.0111,0.134797,-455.114203,-455.105126,-455.104182,-455.149341,32.579,-1619.775804011,-1629.188439011,-1638.671355019,-1505.069041338 -gdb_22402,ON=C1CC(C1)OC=O,7.2442,0.6511,0.61712,3.3075,72.21,-0.2567,-0.0098,0.2469,1692.7972,0.121773,-474.986398,-474.977463,-474.976518,-475.021469,31.511,-1551.8479547611,-1560.4611432951,-1569.350435789,-1443.8367131181 -gdb_22403,CC#CC1CC(C1)=NO,5.7922,0.62801,0.60219,1.0243,87.18,-0.243,0.0063,0.2493,1849.433,0.145019,-401.874562,-401.86462,-401.863676,-401.912046,34.766,-1754.6789438491,-1764.4385913261,-1774.514503339,-1635.3229669951 -gdb_22404,CCCC1CC(C1)=NO,6.0998,0.60391,0.57587,1.0973,87.84,-0.2391,0.0104,0.2495,1967.0884,0.192307,-404.306912,-404.296735,-404.295791,-404.343,37.193,-2025.2972201711,-2038.4636140091,-2050.911510042,-1878.3233172091 -gdb_22405,CCCN1CC(=NO)C1,6.7628,0.62377,0.59193,0.8941,85.21,-0.2192,0.0059,0.2251,1899.6229,0.180608,-420.33895,-420.32895,-420.328006,-420.374492,36.155,-1896.7971821691,-1909.1854648471,-1921.040364875,-1755.85803326 -gdb_22406,CCOC1CC(C1)=NO,6.50421,0.64358,0.61111,1.3829,81.58,-0.2415,0.0071,0.2486,1832.4955,0.168203,-440.22762,-440.217723,-440.216779,-440.263339,35.669,-1839.2075436941,-1850.771907055,-1862.033811078,-1705.1170280111 -gdb_22407,COCC1CC(C1)=NO,5.96469,0.64161,0.61325,1.4783,81.16,-0.2409,0.0079,0.2488,1823.0161,0.168503,-440.220083,-440.210117,-440.209172,-440.25656,35.383,-1834.4780083611,-1845.9990736011,-1857.260350115,-1700.8631445 -gdb_22408,OCCC1CC(C1)=NO,6.36305,0.59877,0.5706,1.6383,80.47,-0.2407,0.0088,0.2495,1897.0764,0.168879,-440.226639,-440.216676,-440.215732,-440.262543,35.922,-1838.5919573651,-1850.114905132,-1861.376809155,-1704.617530847 -gdb_22409,C1C(=NO)CN1CCO,5.19005,0.74316,0.6694,1.8261,77.84,-0.2165,0.0106,0.2271,1635.5189,0.157342,-456.259867,-456.250201,-456.249257,-456.294906,34.821,-1710.838655073,-1721.6587927601,-1732.327700778,-1582.698807237 -gdb_22410,C1CC2(C1)CC(=NO)C2,4.56182,0.8791,0.84303,1.0276,83.69,-0.2397,0.0076,0.2474,1426.6293,0.16998,-403.086821,-403.078013,-403.077069,-403.122218,33.556,-1887.530756766,-1899.7791049371,-1911.04100896,-1753.494206857 -gdb_22411,ON=C1CC2(CCO2)C1,4.9573,0.88526,0.86148,1.7283,76.57,-0.2436,0.0028,0.2464,1369.039,0.146213,-439.013327,-439.004793,-439.003849,-439.047202,31.941,-1705.079377471,-1715.7219301111,-1725.797842124,-1583.202696964 -gdb_22412,C1C(=NO)CC12COC2,5.11995,0.84552,0.81994,1.0281,76.1,-0.2484,-0.002,0.2464,1404.8867,0.146142,-439.004534,-438.995875,-438.994931,-439.03952,31.747,-1699.561690834,-1710.1258048491,-1720.201716862,-1578.382172826 -gdb_22413,CC1CC11CC(C1)=NO,4.36178,0.84588,0.79979,0.9826,84.63,-0.2398,0.0071,0.2469,1492.197,0.168902,-403.086187,-403.076885,-403.075941,-403.120577,35.188,-1887.1329160601,-1899.0712747851,-1910.333178808,-1752.4644645881 -gdb_22414,CC1NC11CC(C1)=NO,4.45248,0.84743,0.80429,1.4546,81.08,-0.2415,0.0025,0.244,1467.6344,0.157556,-419.130868,-419.121728,-419.120784,-419.165035,34.392,-1766.5664743451,-1777.7173092751,-1788.386217293,-1638.135462333 -gdb_22415,CC1OC11CC(C1)=NO,4.63116,0.84648,0.8023,1.5424,77.28,-0.2476,-0.0017,0.2459,1450.9742,0.144698,-439.016143,-439.007094,-439.006149,-439.050213,33.733,-1706.8464428151,-1717.1658283201,-1727.241112824,-1585.0921265631 -gdb_22416,ON=C1CC2(CC2O)C1,3.89187,0.9087,0.82084,2.0949,77.45,-0.2393,0.008,0.2472,1401.6957,0.145358,-439.007754,-438.998759,-438.997815,-439.041913,33.931,-1701.582269814,-1711.9355408051,-1722.011452818,-1579.8838018631 -gdb_22417,CC(=NO)C12CC(C1)C2,3.51823,1.09339,0.96896,0.5051,83.89,-0.238,0.0103,0.2482,1279.6363,0.170324,-403.065056,-403.056214,-403.05527,-403.099191,33.554,-1873.8730233811,-1886.100036246,-1897.361940269,-1739.044557114 -gdb_22418,CC(=NO)C12CC(C1)O2,3.5913,1.12407,0.99158,1.5372,76.59,-0.2374,-0.0052,0.2323,1224.7141,0.145597,-438.977557,-438.968798,-438.967854,-439.011763,32.598,-1682.633380541,-1693.134743656,-1703.210655669,-1560.964405513 -gdb_22419,CC(=NO)C12CN(C1)C2,3.62579,1.0783,0.95596,1.8014,79.69,-0.2312,0.0009,0.2322,1269.4326,0.158738,-419.087705,-419.078954,-419.07801,-419.121901,32.697,-1739.4813033781,-1750.876239309,-1761.545147327,-1611.068489127 -gdb_22420,CC12CC(C1)C(C2)=NO,3.42014,1.19007,1.03229,1.2356,83.28,-0.2344,0.0238,0.2582,1218.3968,0.171496,-403.108672,-403.100451,-403.099507,-403.141019,33.067,-1901.2424559251,-1913.8591518791,-1925.121055902,-1765.2920035661 -gdb_22421,CC12CC(O1)C(C2)=NO,3.67406,1.18745,1.04377,1.7659,75.92,-0.2441,0.011,0.2551,1178.0482,0.147038,-439.028796,-439.020705,-439.019761,-439.061134,31.874,-1714.7863141921,-1725.7068533191,-1735.7827653321,-1591.945152352 -gdb_22422,ON=C1CC2(O)CC1C2,3.50314,1.19497,1.03966,1.003,75.7,-0.2393,0.0183,0.2576,1163.9598,0.147952,-439.034033,-439.026111,-439.025167,-439.066118,31.88,-1718.0725788251,-1729.099166973,-1739.175078986,-1595.072657208 -gdb_22423,CC12CC(=NO)C1(C)N2,2.8066,1.23535,0.99853,2.3818,81.54,-0.2212,0.0147,0.2359,1245.7719,0.157204,-419.131123,-419.12175,-419.120806,-419.164828,35.335,-1766.72648914,-1777.7311144731,-1788.4000224911,-1638.0055679701 -gdb_22424,CC12CC(=NO)C1(C)O2,2.88009,1.23563,0.98951,1.9625,77.56,-0.2422,0.0054,0.2476,1233.6236,0.144305,-439.017976,-439.00865,-439.007706,-439.051708,34.755,-1707.996666812,-1718.142232324,-1728.218144337,-1586.0302525181 -gdb_22425,CC12CC1(C)C(C2)=NO,2.71107,1.23762,1.00881,1.385,84.99,-0.2233,0.0213,0.2446,1259.8026,0.168785,-403.09304,-403.083525,-403.082581,-403.126871,36.036,-1891.4332352371,-1903.2379345451,-1914.499838568,-1756.4140062341 -gdb_22426,CC12CC1(O)C(C2)=NO,2.82212,1.23299,1.01609,1.2354,77.89,-0.227,0.0155,0.2425,1216.1296,0.145081,-439.013527,-439.004267,-439.003322,-439.047141,34.865,-1705.2048792711,-1715.3918603771,-1725.4671448811,-1583.1644189151 -gdb_22427,CC12CC1(O)CC2=NO,2.79976,1.23791,1.0101,1.7581,77.58,-0.2273,0.0169,0.2442,1210.9721,0.145036,-439.014211,-439.004911,-439.003966,-439.047898,34.931,-1705.6340954271,-1715.795976173,-1725.871260677,-1583.639443228 -gdb_22428,ON=C1CC2(O)CC12O,2.81504,1.25348,1.01114,2.1492,70.81,-0.2222,0.0124,0.2346,1169.9551,0.121254,-474.932337,-474.923293,-474.922349,-474.96578,33.793,-1517.9241907121,-1526.4689807651,-1535.358900768,-1408.891364417 -gdb_22429,ON=C1CC2CC(C1)O2,3.64063,1.24925,1.10175,1.4225,74.15,-0.2398,0.0075,0.2473,1118.7771,0.149112,-439.04001,-439.032537,-439.031592,-439.072026,29.847,-1721.823200118,-1733.1315398071,-1743.206824311,-1598.77998038 -gdb_22430,ON=C1CC2CC(C2)C1,3.52228,1.227,1.07335,0.8243,81.36,-0.2365,0.0117,0.2481,1173.5884,0.172876,-403.115199,-403.107375,-403.106431,-403.14831,31.394,-1905.338207168,-1918.2040241951,-1929.465928218,-1769.867171685 -gdb_22431,ON=C1CC23CC(C2)C13,4.53073,1.13407,1.08035,0.8268,82.24,-0.2447,0.0034,0.248,1153.258,0.147779,-401.785405,-401.778021,-401.777077,-401.817114,29.989,-1698.732123936,-1710.0969394351,-1720.172851448,-1575.752282607 -gdb_22432,ON=C1CC23CC(O2)C13,4.81041,1.15347,1.09777,1.9741,74.96,-0.2415,-0.0003,0.2413,1107.6328,0.12294,-437.705426,-437.698158,-437.697214,-437.737011,29.044,-1512.211348776,-1521.871222322,-1530.761142325,-1402.268634431 -gdb_22433,ON=C1CC23CN(C2)C13,4.66686,1.13541,1.07619,2.032,78.89,-0.2185,-0.0128,0.2057,1134.9257,0.135807,-417.801008,-417.793664,-417.79272,-417.83272,29.457,-1559.9189755191,-1570.419711125,-1579.902627133,-1443.3183906841 -gdb_22434,CC(C#C)C(=NO)C#C,2.11358,1.32451,0.93098,0.3869,81.55,-0.2457,-0.037,0.2087,1269.3304,0.119722,-400.636275,-400.626287,-400.625342,-400.671375,36.283,-1605.49432668,-1613.4480032551,-1622.337295749,-1498.0133301421 -gdb_22435,CC(C#N)C(=NO)C#C,2.13153,1.33543,0.92865,3.7797,76.54,-0.2598,-0.0525,0.2073,1244.3616,0.109506,-416.743629,-416.734014,-416.73307,-416.778601,34.12,-1524.255756522,-1531.554313701,-1539.851237699,-1423.071812799 -gdb_22436,CC(C=O)C(=NO)C#C,2.16483,1.26036,0.88386,2.3896,77.24,-0.2467,-0.0538,0.193,1294.4714,0.119655,-437.81627,-437.806219,-437.805275,-437.852373,35.116,-1581.766956372,-1589.680472371,-1598.570392374,-1474.659327689 -gdb_22437,CN=C(C(=NO)C#C)N,2.65278,1.17974,0.82174,2.4743,81.94,-0.2318,-0.0512,0.1806,1348.941,0.121346,-433.991723,-433.981804,-433.980859,-434.02644,35.932,-1530.99018311,-1538.985902788,-1547.875195282,-1422.652636787 -gdb_22438,C[NH+]=C(N)C(C=O)=N[O-],2.98855,1.08402,0.80069,9.7874,79.34,-0.1752,-0.0471,0.1281,1364.5868,0.121103,-471.16096,-471.150899,-471.149955,-471.196308,34.732,-1500.51207098,-1508.418056871,-1517.307976874,-1392.314459164 -gdb_22439,CNC(=[NH2+])C(=N[O-])C#N,2.5663,1.22366,0.83359,9.3767,78.89,-0.1954,-0.0539,0.1415,1304.5133,0.111276,-450.098345,-450.08865,-450.087706,-450.133156,33.648,-1449.292276364,-1456.539377805,-1464.8363018031,-1347.391089854 -gdb_22440,CNC(=O)C(=NO)C#C,2.7323,1.14107,0.80903,3.4558,75.48,-0.2472,-0.0623,0.1849,1352.3859,0.109734,-453.896115,-453.886216,-453.885272,-453.931728,34.227,-1483.266241133,-1490.385958247,-1498.682882245,-1382.228507007 -gdb_22441,CNC(=[NH2+])C(C=O)=N[O-],2.98854,1.08402,0.80069,9.7874,79.34,-0.1752,-0.0471,0.1281,1364.5871,0.121103,-471.160959,-471.150899,-471.149955,-471.196308,34.732,-1500.511443471,-1508.418056871,-1517.307976874,-1392.314459164 -gdb_22442,CCC(=NO)C(=O)NC,2.57914,1.11793,0.79299,3.2076,77.72,-0.2454,-0.036,0.2094,1452.0702,0.156863,-456.339621,-456.328934,-456.32799,-456.377337,37.056,-1760.8850078591,-1771.064458857,-1781.733366875,-1634.425001616 -gdb_22443,CNC(=[NH2+])C(CO)=N[O-],2.1517,1.25137,0.82318,6.7233,80.28,-0.1661,-0.0281,0.138,1374.4423,0.146277,-472.353931,-472.343767,-472.342823,-472.389224,36.3,-1621.260490305,-1630.8789482571,-1640.95486027,-1499.6574037221 -gdb_22444,C[NH+]=C(N)C(CO)=N[O-],2.15155,1.25146,0.82321,6.7235,80.28,-0.1661,-0.028,0.138,1374.4106,0.146276,-472.353932,-472.343768,-472.342824,-472.389221,36.302,-1621.261117814,-1630.879575766,-1640.955487779,-1499.655521195 -gdb_22445,CCC(=NO)C(C)C#C,2.12874,1.13302,0.92366,0.4539,84.13,-0.2473,0.0076,0.2549,1386.6245,0.16721,-403.081598,-403.070856,-403.069912,-403.117685,38.974,-1884.253277259,-1895.288023024,-1906.549927047,-1750.64970856 -gdb_22446,CCC(=NO)C(C)C#N,2.12855,1.14514,0.92208,3.7649,78.92,-0.2636,-0.0101,0.2535,1360.2011,0.156989,-419.189537,-419.179162,-419.178218,-419.225506,36.839,-1803.381799866,-1813.757661181,-1824.426569199,-1676.081559072 -gdb_22447,CCC(=NO)C(C)C=O,2.01079,1.15159,0.92483,2.1956,79.62,-0.2431,-0.0367,0.2065,1379.2755,0.16721,-440.261668,-440.250896,-440.249952,-440.298344,37.811,-1860.572970126,-1871.588263112,-1882.850167135,-1727.082980556 -gdb_22448,CC(CO)C(=NO)C#C,2.50217,1.03978,0.80545,1.0677,79.39,-0.2411,-0.033,0.2081,1420.7918,0.143688,-439.004234,-438.993724,-438.99278,-439.039878,37.679,-1699.373438134,-1708.77603299,-1718.851945003,-1578.606821048 -gdb_22449,CCC(C)C(=NO)C#C,2.45605,1.0322,0.80297,0.2659,86.68,-0.2393,-0.0306,0.2088,1486.2515,0.167196,-403.082119,-403.071415,-403.070471,-403.118,38.882,-1884.580209448,-1895.6388005551,-1906.900704578,-1750.8473738951 -gdb_22450,CCC(O)C(=NO)C#C,2.55202,1.04238,0.80524,1.2956,79.92,-0.2462,-0.0387,0.2075,1441.209,0.143642,-439.006743,-438.996291,-438.995347,-439.042711,37.587,-1700.947858215,-1710.386848593,-1720.462760606,-1580.384554045 -gdb_22451,COC(C)C(=NO)C#C,1.98243,1.19767,1.08203,0.8164,79.64,-0.2454,-0.0383,0.2072,1274.4979,0.143124,-438.999261,-438.988714,-438.987769,-439.035207,37.263,-1696.252835877,-1705.6322129,-1715.707497404,-1575.6757265091 -gdb_22452,C[NH2+]C(C)C(C=O)=N[O-],2.77379,0.98074,0.83211,6.4218,80.21,-0.2345,-0.0763,0.1582,1436.6135,0.157412,-456.281099,-456.271121,-456.270177,-456.316289,35.33,-1724.1619261611,-1734.7862810401,-1745.455189058,-1596.1168321841 -gdb_22453,CC(CO)C(CO)=NO,2.4241,1.0257,0.79876,2.5429,74.3,-0.2542,-0.0061,0.2481,1454.4165,0.168301,-477.368366,-477.357669,-477.356725,-477.404407,38.567,-1790.8510726451,-1801.9128012971,-1813.17470532,-1656.7065911881 -gdb_22454,CCC(=NO)C(C)CO,1.6983,1.19582,0.89245,0.903,81.75,-0.2411,0.0077,0.2488,1447.2291,0.191348,-441.444241,-441.432972,-441.432028,-441.481414,40.306,-1974.796550869,-1987.27707737,-1999.724973403,-1828.2474715 -gdb_22455,CCC(=NO)C(C)OC,1.97136,1.16142,0.8543,1.1247,82.11,-0.2401,0.0177,0.2578,1477.1279,0.190401,-441.441247,-441.429985,-441.42904,-441.477878,40.084,-1972.917788923,-1985.402707987,-1997.849976511,-1826.028599676 -gdb_22456,CCC(=NO)C(O)CO,2.07802,1.25965,0.85943,2.3207,74.35,-0.2491,-0.0098,0.2393,1371.6748,0.168584,-477.375729,-477.365203,-477.364259,-477.411468,38.291,-1795.471421412,-1806.640454103,-1817.902358126,-1661.137432237 -gdb_22457,CCC(C)C(CC)=NO,2.31399,0.94465,0.81137,0.5515,88.94,-0.2384,0.0173,0.2557,1596.4692,0.2147,-405.524972,-405.51352,-405.512576,-405.561778,41.556,-2161.7892127971,-2175.9326381481,-2189.566526191,-2001.8948995251 -gdb_22458,CCC(C)C(CO)=NO,2.57022,0.93161,0.78211,1.4844,81.75,-0.2522,0.0012,0.2535,1561.8083,0.191646,-441.445874,-441.434945,-441.434,-441.48205,39.831,-1975.8212730661,-1988.5151526271,-2000.9624211511,-1828.6465672241 -gdb_22459,CCC(O)C(CC)=NO,2.37173,0.94621,0.85671,1.7075,81.99,-0.2459,0.0079,0.2538,1515.9575,0.191077,-441.449855,-441.438652,-441.437708,-441.486271,40.406,-1978.3193863951,-1990.84132849,-2003.289224523,-1831.295282713 -gdb_22460,C[NH2+]C(C)C(CO)=N[O-],2.14694,1.25172,0.96773,8.5961,82.15,-0.1449,0.0102,0.1551,1320.0269,0.180821,-457.431408,-457.420905,-457.419961,-457.466872,37.942,-1818.1395565281,-1830.2115746701,-1842.0664746981,-1676.8954382451 -gdb_22461,C#CC#CC(=NO)C#C,2.56893,0.91564,0.67504,0.536,94.77,-0.2384,-0.0757,0.1627,1531.3966,0.073555,-398.210974,-398.201866,-398.200922,-398.245286,32.646,-1339.299361299,-1344.251034818,-1350.768970801,-1258.065811213 -gdb_22462,C#CCCC(=NO)C#C,3.40288,0.78439,0.64243,0.6728,82.66,-0.2456,-0.0365,0.209,1644.6355,0.120058,-400.639605,-400.62965,-400.628706,-400.675143,35.658,-1607.58393165,-1615.5583160221,-1624.448236025,-1500.377784054 -gdb_22463,C#CC(=NO)CCC#N,3.4114,0.78384,0.64238,4.104,77.51,-0.2574,-0.0484,0.209,1610.5769,0.10988,-416.748022,-416.738458,-416.737514,-416.783369,33.486,-1527.012403559,-1534.342963697,-1542.639887695,-1426.063775711 -gdb_22464,C#CC(=NO)C#CC=O,2.37416,0.90884,0.65724,3.1008,83.29,-0.2565,-0.1006,0.1559,1554.2181,0.073455,-435.374715,-435.365378,-435.364434,-435.410598,31.394,-1305.372459705,-1310.1798061541,-1316.697742137,-1224.868702586 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-gdb_22469,[O-]N=C(CNC=[NH2+])C=O,3.82726,0.77152,0.65788,8.4779,78.21,-0.2252,-0.0653,0.1599,1617.1961,0.122432,-471.152078,-471.142497,-471.141553,-471.187432,33.049,-1494.938536042,-1503.145726253,-1512.035646256,-1386.74468928 -gdb_22470,CC#CCC(=NO)C#C,3.549,0.77351,0.64009,0.2754,85.54,-0.2409,-0.0332,0.2077,1697.1478,0.119786,-400.646682,-400.636189,-400.635245,-400.684169,35.863,-1612.024812843,-1619.6615973731,-1628.551517376,-1506.0416802881 -gdb_22471,NC=[NH+]CC(=N[O-])C#N,3.33939,0.81843,0.67239,8.9533,78.85,-0.2292,-0.0572,0.172,1570.3847,0.112059,-450.082139,-450.072784,-450.07184,-450.117213,32.257,-1439.12286551,-1446.583320011,-1454.880244009,-1337.386713867 -gdb_22472,NC=[NH+]CC(C=O)=N[O-],3.82836,0.77166,0.65794,8.4782,78.21,-0.2252,-0.0653,0.1599,1616.996,0.122453,-471.152062,-471.142488,-471.141544,-471.187384,33.044,-1494.928495898,-1503.1400786721,-1512.029998675,-1386.714568848 -gdb_22473,CCC#CC(=NO)C#C,3.27929,0.73364,0.60399,0.9034,90.41,-0.2288,-0.0504,0.1783,1801.0594,0.120572,-400.647549,-400.63737,-400.636426,-400.684078,35.51,-1612.5688631461,-1620.402685502,-1629.292605505,-1505.9845769691 -gdb_22474,C#CC(=NO)C#CCO,3.37978,0.71697,0.59369,1.4626,83.19,-0.2315,-0.0532,0.1783,1758.2628,0.096795,-436.560839,-436.550807,-436.549863,-436.597453,34.274,-1421.824324907,-1427.9726580891,-1435.6765860821,-1328.4083150951 -gdb_22475,CCC#CC(=NO)CC,3.05392,0.69185,0.59189,0.8533,92.43,-0.2241,-0.0207,0.2034,1938.268,0.168146,-403.094534,-403.083575,-403.08263,-403.132451,38.125,-1892.3707336831,-1903.2693099951,-1914.530586509,-1759.9155064541 -gdb_22476,CCC#CC(=NO)CO,3.66559,0.65396,0.57523,1.65,85.76,-0.2358,-0.0348,0.201,1930.8658,0.145024,-439.014688,-439.004252,-439.003308,-439.051661,36.503,-1705.9334172201,-1715.3824477421,-1725.4583597551,-1586.0007595951 -gdb_22477,CCC(=NO)C#CCO,3.17779,0.68659,0.58953,1.2894,85.17,-0.2272,-0.0241,0.2031,1861.6273,0.144357,-439.008628,-438.997812,-438.996868,-439.046822,36.899,-1702.13071268,-1711.341289782,-1721.417201795,-1582.964243544 -gdb_22478,CCC(=NO)C#CC#C,3.53248,0.71793,0.61936,0.8586,98.1,-0.2314,-0.0554,0.1759,1743.4127,0.120966,-400.659112,-400.649182,-400.648238,-400.694638,35.445,-1619.824749713,-1627.81482181,-1636.704741813,-1512.611072009 -gdb_22479,CCC(=NO)C#CC#N,3.15968,0.76596,0.62121,4.6064,88.06,-0.2631,-0.0819,0.1812,1699.4215,0.110654,-416.758196,-416.748636,-416.747692,-416.793508,33.153,-1533.396680125,-1540.729750299,-1549.026674297,-1432.426089462 -gdb_22480,CCC(=NO)C#CC=O,3.30121,0.70881,0.6056,3.7325,87.35,-0.2565,-0.085,0.1715,1762.844,0.121068,-437.824503,-437.814411,-437.813467,-437.861335,34.027,-1586.933237969,-1594.821026099,-1603.710946102,-1480.283063347 -gdb_22481,CCC(=NO)CC#CC,2.75848,0.75233,0.67639,0.7631,87.49,-0.2427,0.0106,0.2534,1766.7606,0.167553,-403.093186,-403.082017,-403.081073,-403.131528,38.432,-1891.5248515511,-1902.2916509731,-1913.553554996,-1759.3363156471 -gdb_22482,NC=[NH+]CC(CO)=N[O-],2.56293,1.28741,1.02967,9.0007,85.35,-0.1509,-0.0707,0.0801,1180.7531,0.14639,-472.294853,-472.28559,-472.284646,-472.328766,34.457,-1584.188513603,-1594.372357164,-1604.448269177,-1461.7194646 -gdb_22483,CCC(=NO)CCC#C,3.23156,0.73276,0.64044,0.7424,85.4,-0.2441,0.0065,0.2506,1757.0647,0.167736,-403.082515,-403.071844,-403.0709,-403.119002,38.271,-1884.8287030121,-1895.9080019161,-1907.169905939,-1751.4761379131 -gdb_22484,CCC(=NO)CCC#N,3.22348,0.7322,0.63909,4.0912,80.15,-0.2582,-0.0073,0.2509,1724.3046,0.157525,-419.190735,-419.18044,-419.179496,-419.227084,36.13,-1804.1335556481,-1814.559617683,-1825.228525701,-1677.0717682741 -gdb_22485,C#CCCC(=NO)CO,3.80747,0.70536,0.63022,1.3489,78.06,-0.2578,-0.0098,0.248,1725.2274,0.14463,-439.002682,-438.992517,-438.991573,-439.038525,36.56,-1698.3995441661,-1708.0186296271,-1718.09454164,-1577.757801371 -gdb_22486,C(CC(=NO)CO)C#N,3.5183,0.75357,0.66919,4.3837,72.59,-0.2708,-0.0239,0.2469,1614.393,0.134399,-455.111326,-455.101499,-455.100555,-455.147237,34.455,-1617.9704606181,-1626.912463868,-1636.395379876,-1503.7487624021 -gdb_22487,CCC(=NO)CCC=O,3.12217,0.70409,0.61288,2.3316,80.35,-0.2457,-0.0253,0.2204,1802.5302,0.167596,-440.26004,-440.249332,-440.248388,-440.297407,37.072,-1859.5513854741,-1870.606839036,-1881.868743059,-1726.4950046231 -gdb_22488,CCC(=NO)CNC=O,3.03857,0.80292,0.67093,3.8364,76.76,-0.247,-0.0018,0.2452,1658.143,0.157305,-456.334972,-456.324579,-456.323634,-456.371812,36.198,-1757.9677185181,-1768.3316571621,-1778.9999376711,-1630.958014391 -gdb_22489,CCC(COC=N)=NO,2.42854,0.98306,0.88436,2.9574,76.75,-0.2582,-0.008,0.2502,1410.5336,0.157014,-456.299804,-456.289425,-456.288481,-456.33677,35.964,-1735.8994820061,-1746.272205776,-1756.941113794,-1608.968844013 -gdb_22490,CCC(=NO)COC=O,2.53958,0.92486,0.82616,3.6463,72.63,-0.2638,-0.0141,0.2497,1447.0402,0.144781,-476.202822,-476.192635,-476.191691,-476.239721,34.958,-1687.3133426631,-1696.917995417,-1706.99390743,-1567.0782257 -gdb_22491,C(CC(=NO)CO)C=O,3.63808,0.67824,0.60198,3.0832,73.14,-0.2552,-0.0302,0.2251,1772.421,0.144502,-476.180052,-476.169864,-476.16892,-476.216645,35.38,-1673.0249627331,-1682.6289879781,-1692.7048999911,-1552.5978280161 -gdb_22492,OCC(CNC=[NH2+])=N[O-],4.05115,0.97507,0.86241,0.6302,71.25,-0.2271,-0.0036,0.2235,1343.0004,0.14841,-472.347666,-472.338674,-472.337729,-472.381801,33.338,-1617.3291464201,-1627.6830449201,-1637.7583294241,-1494.999404415 -gdb_22493,CCCCC(=NO)C#C,3.30843,0.69572,0.58306,0.3405,87.43,-0.2391,-0.0294,0.2097,1902.6058,0.167428,-403.083107,-403.072391,-403.071447,-403.119549,38.264,-1885.20018834,-1896.251249339,-1907.513153362,-1751.8193853361 -gdb_22494,CCOCC(=NO)C#C,3.3227,0.76997,0.63252,1.1883,81.37,-0.2402,-0.0312,0.209,1741.9292,0.143121,-438.995162,-438.984597,-438.983653,-439.031996,36.621,-1693.680676486,-1703.048758347,-1713.12467036,-1573.66079511 -gdb_22495,C[NH2+]CCC(=N[O-])C#N,2.91093,0.75872,0.64885,19.0204,84.35,-0.1196,-0.0406,0.079,1715.6126,0.14671,-435.139327,-435.129078,-435.128134,-435.176286,34.701,-1623.270401632,-1632.8361488281,-1642.912060841,-1502.9687687151 -gdb_22496,COCCC(=NO)C#C,3.40458,0.72612,0.60524,0.7598,80.76,-0.2415,-0.0335,0.2081,1790.5857,0.143593,-438.995759,-438.985256,-438.984312,-439.032183,36.501,-1694.0552993591,-1703.462286778,-1713.538198791,-1573.778139293 -gdb_22497,C#CC(=NO)CCCO,3.36919,0.69229,0.58044,1.5866,80.08,-0.2402,-0.0308,0.2094,1829.9639,0.143953,-439.00265,-438.992131,-438.991186,-439.039036,36.988,-1698.3794638781,-1707.776411153,-1717.8516956571,-1578.0784584701 -gdb_22498,CC[NH2+]CC(C=O)=N[O-],3.01402,0.8309,0.72954,6.8626,79.82,-0.233,-0.0738,0.1593,1598.0032,0.157615,-456.283386,-456.273383,-456.272439,-456.319398,34.752,-1725.5970392441,-1736.2057063981,-1746.8746144161,-1598.0677576651 -gdb_22499,C[NH2+]CCC(C=O)=N[O-],3.23665,0.86984,0.7141,7.5115,80.58,-0.2225,-0.0681,0.1544,1573.0006,0.158024,-456.283565,-456.273752,-456.272808,-456.318953,34.441,-1725.7093633551,-1736.4372572191,-1747.1061652371,-1597.7885161601 -gdb_22500,CCC(=NO)CCCO,3.05045,0.65145,0.58286,1.4604,82.73,-0.2397,0.0148,0.2545,1950.1151,0.191487,-441.446413,-441.435121,-441.434177,-441.484035,39.644,-1976.1595004171,-1988.6255942111,-2001.073490244,-1829.8921725891 -gdb_22501,CCC(=NO)CCOC,3.09168,0.68356,0.60571,1.15,83.36,-0.2424,0.0108,0.2532,1910.8283,0.191182,-441.439049,-441.427806,-441.426862,-441.476618,39.108,-1971.5385241411,-1984.035365876,-1996.4832619091,-1825.237938336 -gdb_22502,CCCCC(=NO)CC,3.0654,0.66265,0.57943,0.5222,89.3,-0.2391,0.0194,0.2585,2032.4054,0.214836,-405.526856,-405.515409,-405.514465,-405.564305,40.926,-2162.9714397531,-2177.1180026491,-2190.751890692,-2003.4806147681 -gdb_22503,CCCCC(=NO)CO,3.43165,0.6358,0.57935,1.5181,82.85,-0.2536,-0.0005,0.2531,1986.3645,0.191951,-441.447408,-441.436451,-441.435507,-441.484401,39.165,-1976.7838718721,-1989.460181181,-2001.908077214,-1830.1218408831 -gdb_22504,CC[NH2+]CC(CO)=N[O-],2.69781,0.8735,0.82341,9.2336,82.82,-0.1434,0.013,0.1564,1533.942,0.181595,-457.430588,-457.420291,-457.419347,-457.466619,36.944,-1817.6249991481,-1829.8262841441,-1841.6811841721,-1676.7366784681 -gdb_22505,CCC(=NO)COCC,2.53065,0.8456,0.74536,0.6572,82.65,-0.2486,0.0053,0.2539,1664.0833,0.191265,-441.443727,-441.432598,-441.431654,-441.481276,39.093,-1974.4740112431,-1987.042389004,-1999.490285037,-1828.1608752581 -gdb_22506,COCCC(=NO)CO,3.21134,0.71325,0.64193,0.7599,75.81,-0.256,-0.0062,0.2497,1778.8657,0.168161,-477.360038,-477.349309,-477.348365,-477.397024,37.384,-1785.6251776931,-1796.666826057,-1807.92873008,-1652.0736922411 -gdb_22507,C(CC(=NO)CO)CO,2.53145,0.73165,0.57562,2.0642,75.3,-0.2397,0.0187,0.2584,1868.884,0.167468,-477.365882,-477.354759,-477.353815,-477.403179,38.592,-1789.2923402891,-1800.0867501071,-1811.3486541301,-1655.9360101361 -gdb_22508,CC1(CCC1=NO)C#C,2.3537,1.20983,1.1063,0.8475,82.25,-0.2469,-0.001,0.2459,1219.3873,0.144333,-401.863873,-401.85418,-401.853235,-401.899113,35.759,-1747.9715001481,-1757.887397366,-1767.96268187,-1627.2073930981 -gdb_22509,CC1(CCC1=NO)C#N,2.35219,1.23268,1.09984,4.1176,76.95,-0.264,-0.0191,0.2449,1194.0855,0.134199,-417.971655,-417.96235,-417.961406,-418.006805,33.548,-1667.001503842,-1676.2716942991,-1685.7546103071,-1552.558294949 -gdb_22510,CC1(NCC1=NO)C#C,2.42639,1.20198,1.1235,0.84,79.11,-0.2379,-0.0053,0.2326,1194.362,0.133176,-417.902519,-417.893078,-417.892133,-417.936582,34.968,-1623.618041618,-1632.802890851,-1642.28517935,-1508.492730442 -gdb_22511,CC1(NCC1=NO)C#N,2.44285,1.20644,1.1326,3.02,73.87,-0.2579,-0.0241,0.2337,1167.8353,0.122872,-434.008794,-433.999713,-433.998769,-434.042688,32.883,-1541.702389249,-1550.223961469,-1559.113881472,-1432.848403019 -gdb_22512,CC1(OCC1=NO)C#C,2.45522,1.22495,1.10232,1.2778,75.32,-0.257,-0.0098,0.2472,1180.4421,0.120315,-437.781644,-437.772306,-437.771362,-437.815723,34.099,-1560.038829738,-1568.3997596541,-1577.289679657,-1451.661122839 -gdb_22513,CC1(OCC1=NO)C#N,2.47229,1.22732,1.11157,4.1627,70.07,-0.2755,-0.0295,0.246,1154.4597,0.110024,-453.886462,-453.877486,-453.876541,-453.92034,32.027,-1477.208896756,-1484.907804677,-1493.204101166,-1375.0824345151 -gdb_22514,ON=C1CCC1(O)C#C,2.40732,1.22409,1.1071,0.8939,75.33,-0.2518,-0.0135,0.2383,1177.3212,0.120737,-437.787243,-437.777844,-437.7769,-437.821785,34.457,-1563.552252629,-1571.8749044961,-1580.764824499,-1455.465082397 -gdb_22515,ON=C1CCC1(O)C#N,2.41749,1.23564,1.10916,3.6328,70.1,-0.272,-0.0344,0.2376,1151.6937,0.110466,-453.892958,-453.883947,-453.883003,-453.9274,32.321,-1481.2851952201,-1488.962140326,-1497.259064324,-1379.512648055 -gdb_22516,CC1(CCC1=NO)C=O,2.42459,1.15584,1.13631,2.2188,77.26,-0.2438,-0.0337,0.2102,1207.9405,0.144557,-439.045813,-439.036236,-439.035292,-439.080734,34.436,-1725.4646348451,-1735.452695598,-1745.5286076111,-1604.2443287521 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-gdb_22633,CC12CC1C(CC2)=NO,3.67452,1.07814,0.97612,1.2115,83.79,-0.2255,0.0182,0.2437,1280.6777,0.171142,-403.121688,-403.113064,-403.11212,-403.154542,33.926,-1909.4101130691,-1921.7739228961,-1933.035826919,-1773.7778077731 -gdb_22634,CC12CC1C(CO2)=NO,3.8641,1.11406,1.00226,0.8762,76.8,-0.23,0.0061,0.2361,1220.3986,0.146436,-439.037579,-439.029047,-439.028103,-439.070524,32.702,-1720.2977257391,-1730.9415333971,-1741.01744541,-1597.8374618621 -gdb_22635,CC12CCC(=NO)C1N2,3.83353,1.08296,0.97092,1.6889,80.46,-0.2303,0.0056,0.236,1260.1803,0.15981,-419.165568,-419.157056,-419.156112,-419.198432,33.046,-1788.341036645,-1799.8859472271,-1810.5548552451,-1659.0923804061 -gdb_22636,CC12CCC(=NO)C1O2,3.96287,1.08515,0.97055,1.9351,76.52,-0.2428,0.0005,0.2433,1244.6411,0.146798,-439.049497,-439.041023,-439.040078,-439.082393,32.485,-1727.776378001,-1738.4565811811,-1748.531865685,-1605.2853661831 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-gdb_22673,CCC1CCC(C1)=NO,3.94972,0.83111,0.7144,0.995,86.27,-0.2364,0.0145,0.2509,1618.2053,0.193913,-404.337375,-404.327764,-404.326819,-404.372078,36.194,-2044.4130268381,-2057.9345907701,-2070.381859294,-1896.5700239111 -gdb_22674,COC1CC(CO1)=NO,3.68411,0.96607,0.92651,0.4175,71.89,-0.2467,0.0038,0.2505,1326.6538,0.146459,-476.181377,-476.172338,-476.171394,-476.215671,32.727,-1673.8564121581,-1684.181445244,-1694.257357257,-1551.98663425 -gdb_22675,COC1CCC(C1)=NO,4.30811,0.84776,0.73503,0.8032,79.56,-0.24,0.0093,0.2493,1535.0503,0.169977,-440.252208,-440.242805,-440.24186,-440.286869,34.574,-1854.6367349861,-1866.5110877931,-1877.772364307,-1719.8823147811 -gdb_22676,OCC1CC(CO1)=NO,3.6053,0.9385,0.88981,1.9374,71.05,-0.254,-0.005,0.249,1340.5255,0.147066,-476.17901,-476.170134,-476.16919,-476.213111,32.82,-1672.3710983551,-1682.7984154081,-1692.8743274211,-1550.3802112101 -gdb_22677,OCC1CCC(C1)=NO,4.04915,0.83607,0.71758,2.1252,79.13,-0.2356,0.0152,0.2508,1549.2271,0.170478,-440.25826,-440.248881,-440.247936,-440.292767,34.904,-1858.4344194541,-1870.323832477,-1881.585108991,-1723.5833628631 -gdb_22678,C#CC(=NO)CC1CC1,2.95574,0.99486,0.79407,0.3741,83.16,-0.2387,-0.0322,0.2065,1436.7426,0.145142,-401.859104,-401.849557,-401.848613,-401.894376,34.995,-1744.978909727,-1754.986423259,-1765.062335272,-1624.234882965 -gdb_22679,ON=C(CC1CO1)C#C,3.05695,1.00721,0.80402,1.3845,76.5,-0.2414,-0.0362,0.2051,1382.4488,0.121098,-437.78034,-437.771023,-437.770079,-437.815556,33.233,-1559.2205580021,-1567.594665607,-1576.48458561,-1451.5563288361 -gdb_22680,C#CC(=NO)CN1CC1,2.40774,1.24132,0.99887,1.2955,79.69,-0.23,-0.0448,0.1852,1231.203,0.133652,-417.888105,-417.878824,-417.87788,-417.922761,33.887,-1614.573126892,-1623.858377565,-1633.341293573,-1499.819928553 -gdb_22681,[O-]N=C(CC1C[NH2+]1)C=O,3.43437,0.96263,0.79233,6.9167,76.34,-0.2313,-0.0757,0.1555,1401.4821,0.135305,-455.062817,-455.053993,-455.053049,-455.097108,31.413,-1587.530626537,-1597.102021314,-1606.584937322,-1472.292363741 -gdb_22682,CCC(=NO)CC1CC1,2.8249,0.89058,0.75031,0.6209,86.12,-0.2386,0.0153,0.2539,1594.0981,0.192658,-404.302138,-404.291851,-404.290906,-404.338313,37.676,-2022.3014922051,-2035.3988600531,-2047.846128577,-1875.3821825261 -gdb_22683,CCC(CC1CO1)=NO,2.86603,0.88266,0.74602,1.8762,78.52,-0.247,0.0047,0.2517,1550.1754,0.168686,-440.224378,-440.214343,-440.213399,-440.260453,35.901,-1837.1731595161,-1848.6509266351,-1859.912830658,-1703.3060370371 -gdb_22684,CCC(=NO)CN1CC1,2.28913,1.16909,1.00699,1.2823,81.63,-0.2244,-0.0046,0.2198,1316.001,0.181192,-420.328376,-420.318362,-420.317418,-420.364035,36.547,-1890.161902003,-1902.541399555,-1914.396299583,-1749.2961716471 -gdb_22685,C1CC1CC(=NO)CO,3.2092,0.86672,0.74014,1.5215,78.94,-0.2522,-0.0015,0.2508,1555.5958,0.169662,-440.222903,-440.213146,-440.212202,-440.258247,35.955,-1836.2475837411,-1847.8997983621,-1859.161702385,-1701.9217521831 -gdb_22686,OCC(CC1C[NH2+]1)=N[O-],1.94329,1.61318,1.12942,8.0521,78.03,-0.1261,0.0202,0.1463,1145.183,0.157672,-456.202959,-456.193877,-456.192932,-456.237112,34.05,-1675.1283729011,-1686.3149758441,-1696.983256353,-1546.4325520911 -gdb_22687,OCC(CC1CO1)=NO,3.27613,0.86599,0.76325,1.1731,71.71,-0.2574,-0.0058,0.2516,1496.1258,0.145515,-476.143845,-476.134297,-476.133352,-476.179331,34.216,-1650.3047443701,-1660.3103753751,-1670.3856598791,-1529.18295719 -gdb_22688,CC(=NO)C#CC1CC1,4.80141,0.61303,0.56993,1.0681,92.95,-0.2157,-0.0204,0.1952,1945.1994,0.145206,-401.873903,-401.863886,-401.862942,-401.910952,35.15,-1754.265415418,-1763.97799972,-1774.053911733,-1634.636472149 -gdb_22689,CC(=NO)C#CC1CN1,4.87099,0.61518,0.57048,1.2094,89.58,-0.2221,-0.0317,0.1904,1907.8262,0.134089,-417.912268,-417.90242,-417.901476,-417.949081,34.101,-1629.735626859,-1638.665079929,-1648.147995937,-1516.335965433 -gdb_22690,CC(=NO)C#CC1CO1,5.75227,0.59077,0.55738,1.5063,85.33,-0.2316,-0.0362,0.1954,1916.1112,0.121091,-437.790131,-437.780359,-437.779415,-437.827141,33.36,-1565.364498621,-1573.453089631,-1582.343009634,-1458.826020601 -gdb_22691,CC(=NO)CCC1CC1,4.273,0.62918,0.58872,0.7267,86.76,-0.2373,0.0178,0.255,1934.362,0.192003,-404.304128,-404.293589,-404.292645,-404.341238,37.85,-2023.5502351151,-2036.4894706951,-2048.937366728,-1877.2176463511 -gdb_22692,CC(CCC1CO1)=NO,5.07423,0.61658,0.59086,1.5082,79.82,-0.2409,0.0144,0.2553,1873.8939,0.16816,-440.226867,-440.216617,-440.215673,-440.263599,36.055,-1838.7350294171,-1850.0778821011,-1861.339786124,-1705.2801803511 -gdb_22693,CC(=NO)CCN1CC1,4.40724,0.65253,0.60954,0.8449,83.72,-0.2347,0.0147,0.2495,1853.1717,0.180312,-420.337804,-420.327484,-420.32654,-420.374559,36.748,-1896.0780568551,-1908.2655366531,-1920.1204366811,-1755.900076363 -gdb_22694,CC(=NO)COC1CC1,2.91431,0.94202,0.87462,0.6645,78.57,-0.2442,0.0074,0.2516,1425.3814,0.168012,-440.218724,-440.208634,-440.20769,-440.254931,36.258,-1833.6252236301,-1845.0684777541,-1856.330381777,-1699.8409323391 -gdb_22695,ON=C1C2CC1(C2)C#C,2.72259,1.30889,1.0228,1.2196,81.13,-0.2405,0.0305,0.271,1170.1675,0.123033,-400.611756,-400.603607,-400.602662,-400.644378,31.472,-1590.108433509,-1599.216099135,-1608.105391629,-1481.072469669 -gdb_22696,ON=C1C2CC1(C2)C#N,2.72807,1.3135,1.02689,4.1828,75.44,-0.2577,0.0127,0.2704,1143.805,0.112825,-416.716598,-416.708824,-416.70788,-416.749031,29.349,-1507.293560743,-1515.7473619911,-1524.044285989,-1404.516371669 -gdb_22697,ON=C1C2CC1(N2)C#C,2.77936,1.30625,1.02501,0.4328,77.95,-0.238,0.009,0.247,1151.4492,0.111444,-416.643465,-416.635388,-416.634444,-416.676077,30.819,-1461.401945046,-1469.665611067,-1477.962535065,-1358.737080083 -gdb_22698,ON=C1C2CC1(N2)C#N,2.78709,1.3096,1.02839,3.9514,72.32,-0.2564,-0.0121,0.2443,1126.0348,0.101138,-432.74615,-432.738438,-432.737494,-432.778577,28.748,-1377.233535367,-1384.83706192,-1392.540989913,-1280.829955206 -gdb_22699,ON=C1C2CC1(O2)C#C,2.84393,1.29908,1.02464,1.6455,74.13,-0.251,-0.0085,0.2425,1139.0712,0.098057,-436.514957,-436.506901,-436.505957,-436.547589,30.461,-1393.032956969,-1400.4212479351,-1408.125175928,-1297.1182063191 -gdb_22700,ON=C1C2CC1(O2)C#N,2.85482,1.30183,1.02779,4.2677,68.51,-0.2703,-0.0304,0.24,1114.0144,0.087656,-452.615684,-452.607984,-452.60704,-452.648136,28.441,-1307.635884668,-1314.358388585,-1321.469320573,-1217.9855563651 -gdb_22701,ON=C1C2CC1(C2)C=O,2.39053,1.44928,1.04687,3.3649,74.7,-0.2445,-0.0374,0.207,1140.3913,0.122877,-437.784088,-437.775821,-437.774877,-437.817641,30.334,-1561.572461734,-1570.6054537891,-1579.495373792,-1452.864685101 -gdb_22702,ON=C1C2CC1(N2)C=O,2.8309,1.24427,1.0209,2.3631,71.5,-0.2463,-0.0481,0.1983,1155.4887,0.111226,-453.81701,-453.80878,-453.807836,-453.850568,29.805,-1433.627141688,-1441.7941713231,-1450.091095321,-1331.299876567 -gdb_22703,ON=C1C2CC1(O2)C=O,2.75632,1.27778,1.02874,2.0381,67.64,-0.26,-0.0535,0.2064,1136.3395,0.097794,-473.689594,-473.681385,-473.680441,-473.723112,29.485,-1365.9433934391,-1373.235048019,-1380.938976012,-1270.3285920911 -gdb_22704,CCC12CC(C1)C2=NO,2.27173,1.3846,1.03526,1.2616,83.63,-0.2332,0.0385,0.2716,1239.8386,0.170202,-403.05758,-403.048582,-403.047638,-403.091316,34.207,-1869.1817660971,-1881.3108875581,-1892.572791581,-1734.1029237391 -gdb_22705,CCC12CC(N1)C2=NO,2.33916,1.37663,1.04091,1.9542,80.46,-0.2389,0.0252,0.2641,1219.8552,0.15844,-419.087094,-419.078188,-419.077244,-419.120763,33.585,-1739.097895379,-1750.3955674151,-1761.0644754331,-1610.3543838851 -gdb_22706,CCC12CC(O1)C2=NO,2.37057,1.38422,1.04582,1.5302,76.67,-0.2426,0.0129,0.2555,1200.1848,0.145357,-438.966841,-438.957927,-438.956983,-439.000619,33.239,-1675.9089940971,-1686.313093317,-1696.38900533,-1553.971445217 -gdb_22707,COC12CC(C1)C2=NO,2.41684,1.41487,1.06749,1.0332,76.74,-0.2383,0.0323,0.2706,1171.5435,0.146338,-438.973209,-438.964474,-438.96353,-439.006727,32.616,-1679.9049714091,-1690.4213947401,-1700.497306753,-1557.8042701891 -gdb_22708,OCC12CC(C1)C2=NO,2.20211,1.48858,1.06131,1.625,76.47,-0.2426,0.0288,0.2713,1167.2707,0.147171,-438.978593,-438.969982,-438.969038,-439.012046,32.573,-1683.2834798651,-1693.8777143121,-1703.953626325,-1561.14199056 -gdb_22709,OCC12CC(N1)C2=NO,3.37236,1.08468,0.94372,0.9358,73.29,-0.2441,0.0196,0.2638,1249.2283,0.135085,-455.005573,-454.99689,-454.995946,-455.03929,32.251,-1551.6095013411,-1561.269374887,-1570.752290895,-1436.011048379 -gdb_22710,OCC12CC(O1)C2=NO,2.28121,1.45081,1.04804,1.1808,69.39,-0.2516,0.0043,0.2558,1146.3547,0.122165,-474.884463,-474.875865,-474.874921,-474.918198,31.698,-1487.8828248461,-1496.707483913,-1505.597403916,-1379.033231179 -gdb_22711,ON=C1CC2(CC12)C#C,4.1896,0.9817,0.88283,0.5743,83.14,-0.2323,-0.0004,0.2319,1296.1543,0.122387,-400.644118,-400.635732,-400.634788,-400.677018,32.288,-1610.415879767,-1619.3748257601,-1628.264745763,-1501.554363429 -gdb_22712,ON=C1CC2(CC12)C#N,4.25923,0.97978,0.88318,3.5027,76.9,-0.2545,-0.0188,0.2356,1268.8724,0.112317,-416.750013,-416.742039,-416.741095,-416.782705,29.994,-1528.2617739781,-1536.590073426,-1544.8869974239,-1425.647109735 -gdb_22713,ON=C1CC2(NC12)C#C,4.53617,0.96624,0.87729,1.6077,79.87,-0.2307,-0.0074,0.2233,1284.645,0.110811,-416.678502,-416.670251,-416.669307,-416.711318,31.509,-1483.387977879,-1491.542457334,-1499.839381332,-1380.851124752 -gdb_22714,ON=C1CC2(NC12)C#N,4.58678,0.96618,0.87899,2.6654,73.8,-0.2566,-0.0266,0.23,1256.4287,0.100604,-432.782209,-432.774354,-432.77341,-432.814824,29.293,-1399.860882398,-1407.374675164,-1415.078603157,-1303.575273929 -gdb_22715,ON=C1CC2(OC12)C#C,4.80203,0.95801,0.87246,1.7835,75.61,-0.2495,-0.0167,0.2329,1273.4896,0.098008,-436.558483,-436.550358,-436.549414,-436.591239,30.686,-1420.3459137031,-1427.6909065481,-1435.394834541,-1324.508974169 -gdb_22716,ON=C1CC2(OC12)C#N,4.8604,0.95717,0.87353,3.6804,69.66,-0.2732,-0.0372,0.236,1246.1129,0.087716,-452.660465,-452.652717,-452.651773,-452.693024,28.558,-1335.736365197,-1342.428748682,-1349.53968067,-1246.153180357 -gdb_22717,ON=C1CC2(NC12)C=O,3.64021,1.03746,0.88831,2.2091,74.16,-0.248,-0.0447,0.2033,1257.7705,0.111,-453.858444,-453.850314,-453.84937,-453.891475,30.115,-1459.627349594,-1467.857130129,-1476.154054127,-1356.9693872301 -gdb_22718,ON=C1CC2(OC12)C=O,3.85511,1.01847,0.88002,1.8935,69.49,-0.2621,-0.0547,0.2074,1251.016,0.098194,-473.738595,-473.730527,-473.729583,-473.771643,29.449,-1396.691961948,-1404.072095297,-1411.77602329,-1300.78223137 -gdb_22719,ON=C1CC2(CC12)C=O,3.42517,1.05926,0.89456,2.6108,76.91,-0.2437,-0.0358,0.2079,1267.3986,0.122717,-437.824978,-437.816708,-437.815764,-437.858108,30.86,-1587.231304744,-1596.2624142721,-1605.152334275,-1478.2580918041 -gdb_22720,CCC12CC(=NO)C1N2,4.09202,0.9197,0.82536,1.2312,81.47,-0.2356,0.0064,0.2419,1426.5116,0.158435,-419.12846,-419.119414,-419.11847,-419.162483,33.907,-1765.0554326731,-1776.2652534491,-1786.9341614671,-1636.5340593651 -gdb_22721,CCC12CC(=NO)C1O2,4.35085,0.9115,0.82504,1.9887,77.57,-0.2456,0.0011,0.2468,1414.1398,0.145324,-439.0065,-438.997511,-438.996567,-439.040497,33.422,-1700.7953735281,-1711.152409573,-1721.2283215861,-1578.9952491191 -gdb_22722,CCC12CC1C(C2)=NO,3.81633,0.92847,0.82522,1.5121,84.99,-0.2262,0.0186,0.2448,1445.0593,0.169676,-403.08608,-403.076896,-403.075952,-403.120133,34.84,-1887.0657725971,-1899.0781773841,-1910.340081407,-1752.1858505921 -gdb_22723,COC12CC1C(C2)=NO,4.232,0.94783,0.8505,1.7361,78.03,-0.232,0.0141,0.2461,1368.1054,0.145549,-438.997375,-438.988403,-438.987459,-439.031267,33.349,-1695.0693539031,-1705.437057601,-1715.512969614,-1573.2033410491 -gdb_22724,OCC12CC(=NO)C1N2,4.37803,0.90164,0.81846,0.7251,73.96,-0.2411,0.0002,0.2414,1377.5406,0.135406,-455.048936,-455.040254,-455.03931,-455.082687,32.342,-1578.8201741081,-1588.480675163,-1597.963591171,-1463.243056452 -gdb_22725,OCC12CC(=NO)C1O2,4.54893,0.90214,0.82071,1.2278,70.17,-0.2516,-0.0051,0.2466,1361.5462,0.122224,-474.926136,-474.917504,-474.91656,-474.959864,31.864,-1514.033007403,-1522.836331164,-1531.726251167,-1405.179021173 -gdb_22726,OCC12CC1C(C2)=NO,3.93128,0.92024,0.82071,1.447,77.61,-0.2324,0.0121,0.2445,1392.247,0.146458,-439.00645,-438.997561,-438.996616,-439.040261,33.423,-1700.7639980781,-1711.1837850231,-1721.259069527,-1578.8471569951 -gdb_22727,CC1C(CC11CC1)=NO,2.99745,1.1219,0.90584,0.7614,83.91,-0.2402,0.0074,0.2475,1328.9171,0.169074,-403.085966,-403.076666,-403.075722,-403.120269,35.217,-1886.9942365711,-1898.9338503141,-1910.195754337,-1752.2711918161 -gdb_22728,CC1C(CC11CN1)=NO,3.02592,1.12817,0.90741,1.4817,80.3,-0.2427,0.0029,0.2456,1303.1957,0.157866,-419.127647,-419.118521,-419.117577,-419.16171,34.296,-1764.5452678561,-1775.7048879121,-1786.37379593,-1636.0489949081 -gdb_22729,CC1C(CC11CO1)=NO,3.03071,1.13328,0.90672,1.4117,76.45,-0.2482,-0.0014,0.2468,1284.591,0.145054,-439.01091,-439.001875,-439.000931,-439.044874,33.59,-1703.5626882181,-1713.8908588491,-1723.966770862,-1581.7418560121 -gdb_22730,ON=C1CC2(CC2)C1O,3.03432,1.15085,0.93427,1.5225,77.2,-0.249,-0.0046,0.2443,1264.8227,0.145977,-439.009978,-439.001057,-439.000113,-439.043686,33.732,-1702.97784983,-1713.3775564871,-1723.4534685,-1580.99637532 -gdb_22731,ON=C1CC2(CN2)C1O,3.18216,1.12225,0.92083,2.1462,73.71,-0.2473,-0.0107,0.2366,1257.4526,0.134319,-455.04543,-455.036545,-455.035601,-455.079514,32.955,-1576.6201275541,-1586.153244282,-1595.63616029,-1461.2519703951 -gdb_22732,ON=C1CC2(CO2)C1O,3.21864,1.16071,0.94591,2.2425,69.81,-0.255,-0.0117,0.2434,1213.5186,0.121852,-474.932084,-474.923458,-474.922514,-474.965574,32.041,-1517.765430935,-1526.57251975,-1535.462439753,-1408.762097563 -gdb_22733,CC1CC2(CC2)C1=NO,2.33746,1.40139,0.99473,0.7992,84.29,-0.2286,0.0061,0.2347,1250.3687,0.169495,-403.088851,-403.079549,-403.078604,-403.123052,35.116,-1888.8046000361,-1900.7429587611,-1912.004235275,-1754.0175493631 -gdb_22734,CC1CC2(CN2)C1=NO,2.39741,1.38911,0.98702,2.0802,80.96,-0.2337,-0.0028,0.2309,1234.6904,0.158168,-419.126771,-419.117642,-419.116698,-419.160914,34.168,-1763.9955699721,-1775.1533075011,-1785.822215519,-1635.549497744 -gdb_22735,CC1CC2(CO2)C1=NO,2.41401,1.39804,0.98752,1.9047,77.13,-0.2463,-0.0145,0.2319,1214.8538,0.145464,-439.009616,-439.000621,-438.999677,-439.043612,33.378,-1702.7506915721,-1713.1039625631,-1723.1798745761,-1580.949939654 -gdb_22736,CC1NC2(CC2)C1=NO,2.37684,1.41161,0.99996,1.0612,80.98,-0.2162,0.0024,0.2187,1227.5867,0.15794,-419.127586,-419.118439,-419.117495,-419.161412,34.57,-1764.5069898071,-1775.6534321741,-1786.322340192,-1635.861997226 -gdb_22737,CC1OC2(CC2)C1=NO,2.39435,1.4263,1.01317,0.8909,77.44,-0.227,-0.0024,0.2246,1203.1737,0.145108,-439.009781,-439.00075,-438.999806,-439.04349,33.772,-1702.8542305571,-1713.1849112241,-1723.260823237,-1580.8733835561 -gdb_22738,ON=C1C(O)CC11CC1,2.55665,1.37676,0.99755,1.1206,77.02,-0.2414,-0.0067,0.2346,1198.9923,0.146082,-439.012124,-439.003213,-439.002269,-439.045772,33.715,-1704.324484144,-1714.7304658911,-1724.806377904,-1582.305359094 -gdb_22739,ON=C1C(O)CC11CN1,2.51996,1.39916,1.00056,1.7856,73.68,-0.2404,-0.0202,0.2202,1174.7798,0.134844,-455.052516,-455.043726,-455.042782,-455.086224,32.788,-1581.0666563281,-1590.659386411,-1600.142302419,-1465.462555785 -gdb_22740,ON=C1C(O)CC11CO1,2.58195,1.38393,0.99664,1.2903,69.77,-0.2574,-0.029,0.2283,1160.9565,0.121901,-474.931758,-474.923089,-474.922145,-474.965425,32.054,-1517.5608630011,-1526.340968929,-1535.230888932,-1408.668598722 -gdb_22741,C1CC12CC(=NO)C=C2,4.97252,0.96165,0.86531,1.498,86.98,-0.2102,-0.0253,0.1849,1337.2153,0.147767,-401.913818,-401.905614,-401.90467,-401.946957,31.808,-1779.312437153,-1790.162695272,-1800.238607285,-1657.229933694 -gdb_22742,ON=C1CC2(CN2)C=C1,5.05722,0.96669,0.86809,1.0899,82.6,-0.2187,-0.0323,0.1863,1308.8132,0.136604,-417.95381,-417.945808,-417.944864,-417.986581,30.849,-1655.803605737,-1665.8914404211,-1675.374356429,-1539.8675529331 -gdb_22743,ON=C1CC2(CO2)C=C1,5.19525,0.96695,0.86685,1.5473,78.96,-0.2274,-0.0405,0.1869,1289.4018,0.123807,-437.837399,-437.829515,-437.828571,-437.870094,30.102,-1595.025594033,-1604.298922035,-1613.188842038,-1485.779414678 -gdb_22744,C1CC2(CC2)CC1=NO,4.09632,0.98933,0.89733,0.8454,82.76,-0.2372,0.0127,0.2499,1341.7365,0.171108,-403.114716,-403.106171,-403.105227,-403.148004,33.417,-1905.035120321,-1917.448503359,-1928.710407382,-1769.6751539311 -gdb_22745,ON=C1CCC2(CO2)C1,4.3103,0.99564,0.89806,1.8526,75.51,-0.2419,0.0051,0.2469,1297.5272,0.146994,-439.039843,-439.031517,-439.030572,-439.073134,31.827,-1721.7184061151,-1732.491480627,-1742.566765131,-1599.475260352 -gdb_22746,C1CC12CC(=NO)CO2,4.43713,1.01009,0.92154,0.8673,75.91,-0.2406,0.0031,0.2437,1283.5621,0.146866,-439.032447,-439.024135,-439.023191,-439.065501,31.988,-1717.077349551,-1727.859209189,-1737.935121202,-1594.685484155 -gdb_22747,CC1(C)C2CC2C1=NO,2.30488,1.56058,1.24479,1.0552,82.54,-0.2308,0.0146,0.2455,1110.5946,0.169259,-403.084652,-403.075477,-403.074532,-403.117782,35.63,-1886.1696897451,-1898.1877421131,-1909.449018627,-1750.7105769331 -gdb_22748,CC1(C)C2NC2C1=NO,2.26843,1.48193,1.15934,2.0074,80.07,-0.2309,0.0071,0.238,1148.0045,0.157538,-419.119384,-419.110254,-419.10931,-419.152659,34.935,-1759.3601609891,-1770.5172710091,-1781.186179027,-1630.3694109491 -gdb_22749,CC1(C)C2OC2C1=NO,2.29532,1.48256,1.16454,1.7656,75.89,-0.249,-0.0042,0.2448,1129.0041,0.144762,-439.001539,-438.992492,-438.991547,-439.034812,34.182,-1697.6823013791,-1708.0029419021,-1718.0782264061,-1575.427860454 -gdb_22750,CC1(C)N2CC2C1=NO,2.34967,1.46573,1.16493,0.8134,80.24,-0.2321,0.0032,0.2354,1142.9594,0.157304,-419.123438,-419.114286,-419.113342,-419.156769,34.865,-1761.9040824751,-1773.0473872971,-1783.716295315,-1632.9484729391 -gdb_22751,CC1(O)C2CC2C1=NO,2.44699,1.59064,1.25884,0.7626,75.32,-0.236,0.0058,0.2418,1058.5063,0.145828,-439.011703,-439.002948,-439.002004,-439.044448,34.179,-1704.0603028551,-1714.5641760061,-1724.640088019,-1581.4745371781 -gdb_22752,CC1(O)C2NC2C1=NO,2.47356,1.59336,1.26286,0.9348,71.86,-0.2361,-0.0011,0.235,1038.0185,0.134157,-455.046487,-455.037819,-455.036875,-455.079213,33.504,-1577.2834045671,-1586.952690748,-1596.435606756,-1461.0630901861 -gdb_22753,CC1(O)C2OC2C1=NO,2.3543,1.49242,1.16885,1.362,68.8,-0.2541,-0.0117,0.2424,1086.4021,0.120876,-474.926346,-474.917444,-474.9165,-474.959612,33.138,-1514.1647842931,-1522.798680624,-1531.688600627,-1405.0208889051 -gdb_22754,CC1C(CC1=NO)C#C,3.0175,1.0117,0.80236,0.3193,83.67,-0.2464,0.0041,0.2505,1407.3455,0.144716,-401.867289,-401.857726,-401.856782,-401.901844,35.351,-1750.1150708921,-1760.1125442801,-1770.188456293,-1628.921120177 -gdb_22755,CC1C(CC1=NO)C#N,3.0045,1.01673,0.8056,3.6439,78.14,-0.2605,-0.0117,0.2487,1376.4584,0.134566,-417.974775,-417.965608,-417.964664,-418.009146,33.157,-1668.9593319221,-1678.316118621,-1687.7990346291,-1554.0272935181 -gdb_22756,ON=C1CC(C#C)C1O,2.59506,1.17259,1.02699,1.5065,75.01,-0.2518,-0.0079,0.244,1204.9192,0.121554,-437.78967,-437.78057,-437.779626,-437.823736,33.696,-1565.075216972,-1573.58549403,-1582.475414033,-1456.689352456 -gdb_22757,ON=C1CC(C#N)C1O,2.61606,1.17793,1.02423,3.4818,69.92,-0.2673,-0.0251,0.2422,1181.7944,0.111321,-453.896183,-453.887444,-453.8865,-453.930101,31.591,-1483.3089117451,-1491.1565392991,-1499.453463297,-1381.207549864 -gdb_22758,CC1C(CC1=NO)C=O,3.1333,0.94622,0.76356,2.1479,78.37,-0.2504,-0.03,0.2204,1445.7208,0.144641,-439.044651,-439.035074,-439.03413,-439.079946,34.145,-1724.735469387,-1734.7235301401,-1744.7994421531,-1603.7498516601 -gdb_22759,CC1N(CC1=NO)C=O,2.83253,1.06515,0.807,3.625,75.66,-0.2496,-0.017,0.2327,1369.1135,0.134035,-455.109512,-455.100232,-455.099287,-455.144156,32.873,-1616.832159292,-1626.117409965,-1635.599698464,-1501.815407173 -gdb_22760,ON=C1CC(C=O)C1O,2.77416,1.07721,0.91733,3.2402,70.01,-0.249,-0.03,0.2189,1267.9029,0.121313,-474.964781,-474.955535,-474.954591,-474.999543,32.797,-1538.2830927081,-1546.7011259431,-1555.591045946,-1430.0779507841 -gdb_22761,CC1CC(C#C)C1=NO,2.04701,1.44054,0.97882,0.8857,81.99,-0.2463,0,0.2464,1250.39,0.14484,-401.863108,-401.853545,-401.852601,-401.897896,35.239,-1747.4914557631,-1757.4889291511,-1767.564841164,-1626.4437146451 -gdb_22762,CC1CC(C#N)C1=NO,2.0748,1.4513,0.9897,4.0671,76.83,-0.2637,-0.0181,0.2456,1218.3194,0.134642,-417.971095,-417.96192,-417.960976,-418.005662,33.068,-1666.650098802,-1676.0018654291,-1685.4847814371,-1551.841052162 -gdb_22763,CC1NC(C#C)C1=NO,1.99836,1.48731,0.99012,1.2697,78.74,-0.2392,-0.004,0.2353,1225.485,0.133362,-417.900089,-417.890686,-417.889742,-417.934478,34.562,-1622.093194748,-1631.3018893231,-1640.784805331,-1507.1724515061 -gdb_22764,CC1NC(C#N)C1=NO,2.02108,1.49946,1.00117,4.5968,73.56,-0.2582,-0.0222,0.236,1194.0464,0.123099,-434.006831,-433.997806,-433.996862,-434.040981,32.469,-1540.470589082,-1549.0273018061,-1557.917221809,-1431.777245156 -gdb_22765,CC1OC(C#C)C1=NO,1.82713,1.62945,1.04463,1.3606,74.77,-0.2557,-0.0102,0.2454,1178.5418,0.120798,-437.781682,-437.772419,-437.771475,-437.816036,33.558,-1560.0626750801,-1568.4706681711,-1577.360588174,-1451.857533156 -gdb_22766,CC1OC(C#N)C1=NO,1.8541,1.63675,1.05437,3.9894,69.69,-0.2755,-0.03,0.2455,1149.4993,0.110436,-453.886208,-453.877301,-453.876357,-453.920367,31.518,-1477.0495094701,-1484.791715512,-1493.08863951,-1375.099377258 -gdb_22767,ON=C1C(O)CC1C#C,2.5148,1.26562,0.94151,0.8966,74.67,-0.2545,-0.0122,0.2423,1228.0084,0.121514,-437.786699,-437.777583,-437.776638,-437.820683,33.807,-1563.210887733,-1571.711124647,-1580.600417141,-1454.773567479 -gdb_22768,ON=C1C(O)CC1C#N,2.48984,1.28094,0.94942,4.0419,69.55,-0.2747,-0.0304,0.2442,1197.5096,0.111274,-453.893169,-453.884415,-453.883471,-453.927023,31.673,-1481.417599619,-1489.255814538,-1497.552738536,-1379.276077162 -gdb_22769,CC1CC(C=O)C1=NO,1.76734,1.62514,1.02168,2.2231,76.64,-0.245,-0.0271,0.218,1215.4439,0.145005,-439.045279,-439.035791,-439.034847,-439.080681,33.889,-1725.1295450391,-1735.1734540931,-1745.2493661061,-1604.2110707751 -gdb_22770,CC1NC(C=O)C1=NO,2.164,1.38035,0.93599,2.9809,73.8,-0.2385,-0.033,0.2055,1248.3252,0.133408,-455.081614,-455.072215,-455.07127,-455.116461,33.428,-1599.3259132101,-1608.536490312,-1618.0187788111,-1484.436545418 -gdb_22771,CC1OC(C=O)C1=NO,1.9076,1.60495,1.08247,2.9397,69.77,-0.2477,-0.0389,0.2088,1144.5099,0.120777,-474.961619,-474.952417,-474.951472,-474.996231,32.333,-1536.2989092501,-1544.7445528811,-1553.6338453751,-1427.999640976 -gdb_22772,ON=C1C(O)CC1C=O,2.46671,1.25665,0.98072,3.1285,69.63,-0.2502,-0.0327,0.2175,1201.5378,0.121476,-474.966723,-474.957611,-474.956667,-475.001285,32.548,-1539.5017151861,-1548.003834627,-1556.89375463,-1431.171071462 -gdb_22773,CC1C(CO)CC1=NO,2.33582,1.09876,0.85218,1.5485,79.44,-0.239,0.0107,0.2496,1398.2541,0.168786,-440.22793,-440.217929,-440.216985,-440.263084,36.538,-1839.4020714841,-1850.9011739091,-1862.1630779321,-1704.957013216 -gdb_22774,CCC1CC(=NO)C1C,2.35318,1.07128,0.83681,0.9438,86.61,-0.2385,0.0111,0.2496,1472.2148,0.192165,-404.307592,-404.297343,-404.296399,-404.343035,37.841,-2025.723926291,-2038.8451394811,-2051.293035514,-1878.3452800241 -gdb_22775,CCC1CC(=NO)C1O,2.30318,1.11755,0.88247,1.3831,79.32,-0.2465,-0.0016,0.2449,1390.1762,0.168805,-440.232481,-440.222511,-440.221567,-440.267625,36.485,-1842.2578649431,-1853.7764201471,-1865.03832417,-1707.8065315851 -gdb_22776,CCN1CC(=NO)C1C,2.68983,1.01057,0.77665,0.8077,84.97,-0.2191,0.0072,0.2263,1511.2781,0.180065,-420.345772,-420.335612,-420.334668,-420.381003,37.021,-1901.078048567,-1913.3659298051,-1925.220829833,-1759.943744359 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-gdb_22961,CCOC1CCC1=NO,2.45817,1.03333,0.76988,0.6173,80.7,-0.2435,-0.0002,0.2433,1514.4436,0.168506,-440.225466,-440.215518,-440.214574,-440.261349,35.563,-1837.8558893081,-1849.38824971,-1860.650153733,-1703.8682851011 -gdb_22962,COCC1CCC1=NO,3.38573,0.84615,0.72794,0.8311,80.44,-0.2389,0.0045,0.2434,1576.5726,0.168746,-440.217701,-440.20762,-440.206675,-440.254737,35.355,-1832.9832819231,-1844.4321836281,-1855.693460142,-1699.7191955931 -gdb_22963,COCC1NCC1=NO,3.75804,0.84913,0.73271,1.3574,76.93,-0.2268,-0.0015,0.2253,1539.2234,0.157662,-456.254939,-456.2451,-456.244156,-456.290717,34.611,-1707.746290721,-1718.4578693511,-1729.126777369,-1580.070172036 -gdb_22964,COCC1OCC1=NO,3.62334,0.80998,0.69574,1.9564,73.78,-0.249,-0.0061,0.2429,1605.8864,0.144755,-476.135489,-476.125802,-476.124858,-476.171042,33.653,-1645.0612791661,-1654.9796864201,-1665.0555984331,-1523.981535089 -gdb_22965,OCCC1CCC1=NO,2.35397,0.97499,0.72525,1.6533,79.44,-0.2454,0.004,0.2494,1552.3511,0.169272,-440.227683,-440.217731,-440.216787,-440.263414,35.87,-1839.2470767611,-1850.7769271271,-1862.03883115,-1705.1640911861 -gdb_22966,OCCC1NCC1=NO,3.47408,0.76509,0.65733,1.724,76.58,-0.2327,0,0.2327,1669.361,0.158046,-456.264975,-456.255187,-456.254243,-456.300451,35.042,-1714.0439710451,-1724.787552634,-1735.456460652,-1586.178344642 -gdb_22967,OCCC1OCC1=NO,3.65364,0.76298,0.66569,1.8419,72.95,-0.2491,-0.0054,0.2436,1641.9224,0.145329,-476.145435,-476.135744,-476.1348,-476.180918,34.158,-1651.3024836801,-1661.218380898,-1671.294292911,-1530.1788139731 -gdb_22968,C#CC(=NO)C1CCC1,2.03447,1.38753,0.94847,0.6638,83.89,-0.2366,-0.0306,0.2061,1271.2247,0.146195,-401.861458,-401.852338,-401.851394,-401.896046,33.912,-1746.4560659131,-1756.731525788,-1766.807437801,-1625.282822995 -gdb_22969,ON=C(C#C)C1CCO1,2.89729,1.1738,0.95519,1.7106,76.3,-0.2452,-0.0414,0.2038,1235.8008,0.122158,-437.782844,-437.773867,-437.772923,-437.81743,32.166,-1560.7918405381,-1569.379301203,-1578.269221206,-1452.732280702 -gdb_22970,C#CC(=NO)C1COC1,2.12956,1.39362,0.96016,1.4147,76.24,-0.2455,-0.04,0.2055,1213.1769,0.122315,-437.777744,-437.768754,-437.76781,-437.812883,32.078,-1557.591544638,-1566.1708476861,-1575.060767689,-1449.878997279 -gdb_22971,[O-]N=C(C#N)C1CC[NH2+]1,2.99244,0.83363,0.67187,6.6366,80.76,-0.2335,-0.1059,0.1276,1603.7892,0.122088,-434.005677,-433.995946,-433.995001,-434.041491,33.363,-1539.746443696,-1547.860135066,-1556.74942756,-1432.097274746 -gdb_22972,[O-]N=C(C#N)C1C[NH2+]C1,2.76481,1.21573,0.96662,7.2607,76.64,-0.2352,-0.0716,0.1637,1209.7813,0.125855,-433.989832,-433.981707,-433.980763,-434.023133,29.411,-1529.803563591,-1538.925034415,-1547.814954418,-1420.577464524 -gdb_22973,[O-]N=C(C=O)C1CC[NH2+]1,2.86425,0.99008,0.84265,4.8557,81.08,-0.2146,-0.104,0.1105,1385.1993,0.132555,-455.072,-455.062008,-455.061064,-455.107983,34.34,-1593.2930416841,-1602.131505949,-1611.614421957,-1479.116524116 -gdb_22974,[O-]N=C(C=O)C1C[NH2+]C1,2.16269,1.33705,0.94666,14.0608,81.62,-0.1474,-0.0254,0.122,1235.9713,0.134829,-455.009993,-455.001552,-455.000608,-455.043768,30.723,-1554.3830911211,-1564.194821845,-1573.677737853,-1438.821033681 -gdb_22975,CCC(=NO)C1CCC1,1.86756,1.41988,0.89255,0.6583,85.58,-0.2356,0.0141,0.2497,1377.2553,0.193442,-404.303289,-404.293447,-404.292503,-404.338439,36.658,-2023.023755064,-2036.400364417,-2048.84826045,-1875.46124866 -gdb_22976,CCC(=NO)C1CCO1,2.22853,1.28888,0.89387,1.3904,77.85,-0.2402,0.012,0.2522,1346.1906,0.169098,-440.227432,-440.217606,-440.216662,-440.26311,35.14,-1839.0895720021,-1850.698488502,-1861.960392525,-1704.97332845 -gdb_22977,CCC(=NO)C1COC1,2.63192,1.09467,0.86639,1.9695,77.86,-0.243,0.0039,0.2469,1377.2481,0.169648,-440.221714,-440.211948,-440.211004,-440.257428,34.846,-1835.5014755401,-1847.14804258,-1858.409946603,-1701.407822312 -gdb_22978,C1CC(C1)C(=NO)CO,3.13023,0.9725,0.81918,1.4889,78.6,-0.2512,-0.0002,0.251,1441.5332,0.170352,-440.226181,-440.216754,-440.21581,-440.260945,34.981,-1838.304558243,-1850.163850834,-1861.425754857,-1703.614771465 -gdb_22979,OCC(=N[O-])C1CC[NH2+]1,2.10408,1.13446,0.85813,2.4536,81.15,-0.2209,-0.102,0.1188,1387.58,0.157167,-456.260294,-456.250008,-456.249064,-456.296251,36.334,-1711.106601416,-1721.537683523,-1732.206591541,-1583.542806842 -gdb_22980,OCC(=N[O-])C1C[NH2+]C1,2.08995,1.66521,1.16612,9.4578,77.75,-0.1253,0.0131,0.1384,1102.3289,0.159791,-456.202281,-456.193909,-456.192965,-456.235039,32.641,-1674.7029217991,-1686.335056132,-1697.00396415,-1545.131725934 -gdb_22981,CC(=O)C1CCC1=NO,2.41123,1.25925,0.92982,2.2225,76.96,-0.2388,-0.0204,0.2184,1275.1322,0.14488,-439.055381,-439.04585,-439.044906,-439.090758,34.067,-1731.4686409571,-1741.485567124,-1751.561479137,-1610.534478968 -gdb_22982,CC(=NO)C1CCC1=O,2.78845,1.13604,0.91102,2.1874,76.72,-0.2309,-0.0257,0.2052,1298.7332,0.144891,-439.058328,-439.048823,-439.047879,-439.093564,34.144,-1733.3179099801,-1743.351151381,-1753.427063394,-1612.295269222 -gdb_22983,CC(=NO)C1CNC1=O,2.85967,1.15522,0.92151,3.0327,73.1,-0.2364,0.0046,0.241,1260.1367,0.134563,-455.128096,-455.118753,-455.117809,-455.162984,33.255,-1628.4937865481,-1637.739504154,-1647.222420162,-1513.630146625 -gdb_22984,CC(=NO)C1COC1=N,2.91995,1.14523,0.91471,1.9312,73.24,-0.2493,0.0007,0.25,1266.3679,0.134576,-455.103162,-455.094026,-455.093082,-455.137899,32.709,-1612.847477142,-1622.223089111,-1631.706005119,-1497.88908336 -gdb_22985,CC(=NO)C1COC1=O,2.95102,1.14149,0.91603,3.5178,68.38,-0.2524,-0.0101,0.2422,1247.0783,0.122598,-475.007663,-474.998685,-474.997741,-475.042348,31.648,-1565.191933646,-1573.778139293,-1582.668059296,-1456.9384735291 -gdb_22986,CC(=O)C1NCC1=NO,2.50411,1.16865,0.96802,2.9681,73.15,-0.2312,-0.021,0.2103,1257.8364,0.133619,-455.08792,-455.078511,-455.077567,-455.123223,33.344,-1603.2829849641,-1612.4872869761,-1621.970202984,-1488.679761276 -gdb_22987,CC(=NO)C1NCC1=O,2.63655,1.21694,0.93106,2.5014,72.73,-0.2431,-0.0239,0.2192,1259.3687,0.133344,-455.089862,-455.080368,-455.079424,-455.125642,33.427,-1604.501607442,-1613.652571189,-1623.135487197,-1490.197705547 -gdb_22988,CC(=O)C1OCC1=NO,2.50623,1.25362,0.94651,3.3876,69.89,-0.2409,-0.0296,0.2113,1232.7511,0.120807,-474.966215,-474.956935,-474.955991,-475.001146,32.419,-1539.1829406141,-1547.579638543,-1556.469558546,-1431.083847711 -gdb_22989,NC(=O)C1CCC1=NO,2.62088,1.25287,0.90072,2.9255,72.96,-0.2398,-0.0097,0.2301,1253.4505,0.135144,-455.128494,-455.119434,-455.11849,-455.163085,33.22,-1628.7435351301,-1638.166837783,-1647.649753791,-1513.693525034 -gdb_22990,NC(=O)C1NCC1=NO,2.77648,1.22684,0.88749,3.7407,69.65,-0.2286,-0.0137,0.2149,1244.2751,0.123709,-471.160433,-471.15147,-471.150526,-471.194707,32.646,-1500.181373737,-1508.7763645101,-1517.666284513,-1391.309817255 -gdb_22991,NC(=O)C1OCC1=NO,2.73623,1.25276,0.916,4.6588,66.04,-0.242,-0.0213,0.2207,1209.0873,0.11094,-491.037396,-491.028536,-491.027592,-491.071771,31.719,-1435.2454873991,-1443.016558855,-1451.3134828531,-1333.174873459 -gdb_22992,CC(C)C1CCC1=NO,2.56824,1.11436,0.81725,0.7182,86.72,-0.2409,0.0083,0.2492,1452.4765,0.192186,-404.308206,-404.298064,-404.29712,-404.343418,37.747,-2026.1092168171,-2039.2975734701,-2051.745469503,-1878.5856159711 -gdb_22993,CC(C)C1NCC1=NO,2.64386,1.1161,0.82463,1.0319,83.46,-0.2295,0.003,0.2325,1425.8243,0.180979,-420.346838,-420.336854,-420.33591,-420.381748,36.971,-1901.746973161,-1914.1452959831,-1926.0001960111,-1760.4112385641 -gdb_22994,CC(C)C1OCC1=NO,2.71364,1.11675,0.83431,1.1045,79.69,-0.2463,-0.0024,0.2439,1399.8575,0.168349,-440.227677,-440.217797,-440.216852,-440.262545,36.06,-1839.2433117071,-1850.8183427211,-1862.0796192351,-1704.618785865 -gdb_22995,CC(O)C1CCC1=NO,2.18962,1.30296,0.99977,1.2473,78.9,-0.2494,0.0002,0.2496,1273.2218,0.169107,-440.235874,-440.226175,-440.225231,-440.270592,36.165,-1844.3870029801,-1856.0756131231,-1867.337517146,-1709.6683507881 -gdb_22996,CC(O)C1NCC1=NO,2.23765,1.28836,0.99998,2.4265,75.48,-0.231,-0.0054,0.2256,1257.7859,0.157515,-456.270395,-456.260718,-456.259774,-456.305187,35.586,-1717.4450698251,-1728.258304913,-1738.927212931,-1589.150227266 -gdb_22997,CC(O)C1OCC1=NO,3.087,1.04158,0.92102,2.044,71.81,-0.2491,-0.0093,0.2398,1301.4049,0.145134,-476.151925,-476.142438,-476.141494,-476.186564,34.519,-1655.3750170901,-1665.4189261441,-1675.4948381571,-1533.721729787 -gdb_22998,CC(=NO)C1CCC1O,2.4059,1.28444,1.00252,2.1817,78.21,-0.2413,0.0018,0.2431,1256.1384,0.169521,-440.238262,-440.228665,-440.227721,-440.27326,35.614,-1845.8854944721,-1857.638110533,-1868.900014556,-1711.3425448 -gdb_22999,CC(=NO)C1NCC1O,3.17007,1.00602,0.93936,1.6707,76.24,-0.2372,0.0054,0.2426,1320.843,0.15826,-456.273645,-456.264165,-456.263221,-456.308194,35.12,-1719.484474075,-1730.421328436,-1741.090236454,-1591.037146829 -gdb_23000,CC(=NO)C1OCC1O,2.74556,1.26203,0.93923,1.5426,71.52,-0.253,-0.007,0.2461,1240.7607,0.145138,-476.15645,-476.146874,-476.14593,-476.191973,34.145,-1658.2144953151,-1668.202556068,-1678.278468081,-1537.1159259681 -gdb_23001,CC1CCC1C(C)=NO,2.72743,1.06456,0.97299,0.5854,85.36,-0.236,0.0164,0.2524,1356.8878,0.192364,-404.30849,-404.298292,-404.297347,-404.34404,37.533,-2026.2874293731,-2039.4406455221,-2051.887914046,-1878.9759265691 -gdb_23002,CC1COC1C(C)=NO,2.91821,1.05298,0.97143,1.6942,78.76,-0.2407,0.0002,0.2409,1316.3081,0.168763,-440.229562,-440.219645,-440.218701,-440.265141,35.713,-1840.4261661721,-1851.9779793531,-1863.239883376,-1706.2477992291 -gdb_23003,CC1OCC1C(C)=NO,2.69904,1.10797,0.9838,1.9008,77.99,-0.2412,0.0058,0.247,1298.0989,0.168631,-440.231192,-440.22123,-440.220286,-440.266977,35.738,-1841.4490058421,-1852.972581118,-1864.234485141,-1707.3999057531 -gdb_23004,CC1CC1C(=NO)C#C,2.36657,1.17194,1.0029,0.4394,84.12,-0.2327,-0.0337,0.199,1281.2105,0.144813,-401.862423,-401.852773,-401.851829,-401.897245,35.655,-1747.061612098,-1757.0044922031,-1767.080404216,-1626.0352062861 -gdb_23005,CC1NC1C(=NO)C#C,2.56296,1.16893,0.97279,1.1399,80.83,-0.2319,-0.0347,0.1972,1266.3793,0.133488,-417.902385,-417.892902,-417.891958,-417.936883,34.791,-1623.533955412,-1632.692449267,-1642.175365275,-1508.6816106511 -gdb_23006,CN1CC1C(=NO)C#C,2.4436,1.2073,1.01656,1.1231,81.01,-0.2285,-0.0445,0.184,1237.7156,0.133099,-417.891476,-417.882017,-417.881072,-417.926209,34.576,-1616.688459731,-1625.8620138021,-1635.344302301,-1501.983579585 -gdb_23007,ON=C(C#C)C1CC1O,2.63213,1.20533,0.95252,1.6237,78.24,-0.2346,-0.0467,0.1879,1235.5917,0.121409,-437.787035,-437.777973,-437.777029,-437.820989,33.968,-1563.421730757,-1571.955853157,-1580.84577316,-1454.965585233 -gdb_23008,CC1CC1C(CO)=NO,2.52098,1.13933,0.96858,1.1346,79.42,-0.2394,-0.0052,0.2342,1309.0784,0.169587,-440.224455,-440.214663,-440.213718,-440.259181,36.564,-1837.2214777091,-1848.851729515,-1860.113006029,-1702.5078455891 -gdb_23009,CCC(=NO)C1CC1C,2.39329,1.10877,0.96945,0.5857,85.9,-0.2317,0.0159,0.2476,1387.2342,0.192453,-404.302591,-404.292307,-404.291363,-404.337841,38.324,-2022.585753782,-2035.685004157,-2048.13290019,-1875.0859982781 -gdb_23010,CCC(=NO)C1CC1O,2.02676,1.3422,0.93927,0.9268,78.2,-0.2346,0.0103,0.2449,1317.6487,0.167983,-440.223273,-440.212931,-440.211986,-440.259438,37.423,-1836.4797620711,-1847.764883927,-1859.026160441,-1702.669115402 -gdb_23011,CCC(=NO)C1CN1C,2.48941,1.08893,0.94356,1.0835,82.97,-0.2241,-0.0029,0.2212,1377.2121,0.18055,-420.335761,-420.325523,-420.324579,-420.371601,37.266,-1894.796055968,-1907.034991504,-1918.8898915321,-1754.043904741 -gdb_23012,CCC(=NO)C1NC1C,2.21294,1.2178,0.99008,1.3356,81.85,-0.2421,0.0079,0.25,1322.9707,0.180883,-420.345685,-420.335391,-420.334447,-420.381585,37.463,-1901.023455284,-1913.227250316,-1925.082150344,-1760.308954597 -gdb_23013,CCC(=NO)C1OC1C,1.99742,1.26868,0.97856,1.2774,78.46,-0.244,0.0047,0.2487,1328.6666,0.167635,-440.231194,-440.220911,-440.219967,-440.267074,36.925,-1841.4502608601,-1852.772405747,-1864.03430977,-1707.460774126 -gdb_23014,CC(=NO)C1CC1C#C,2.2625,1.20969,1.06681,0.7746,81.57,-0.2321,0.0074,0.2395,1238.7817,0.144394,-401.8653,-401.85545,-401.854505,-401.900787,35.876,-1748.866955491,-1758.684333796,-1768.7596183,-1628.257843164 -gdb_23015,CC(=NO)C1CC1C#N,2.36809,1.31972,0.9118,4.4735,76.54,-0.2515,-0.0011,0.2504,1260.343,0.134066,-417.969081,-417.959532,-417.958587,-418.005067,33.677,-1665.3862956761,-1674.503373937,-1683.985662436,-1551.467684307 -gdb_23016,CC(=NO)C1NC1C#C,2.84542,1.05892,0.90233,1.2308,79.62,-0.2334,0.0024,0.2358,1309.9712,0.133319,-417.904077,-417.894579,-417.893635,-417.938704,34.859,-1624.59570064,-1633.74478186,-1643.227697868,-1509.82430454 -gdb_23017,CC(=NO)C1NC1C#N,2.91357,1.06144,0.90517,4.2095,74.41,-0.2506,-0.0131,0.2375,1281.2901,0.12294,-434.010075,-434.00091,-433.999966,-434.044628,32.789,-1542.506228278,-1550.975089742,-1559.865009745,-1434.065770479 -gdb_23018,CC(=NO)C1CC1C=O,2.47306,1.16271,0.84654,3.6083,77.55,-0.2393,-0.008,0.2313,1348.9548,0.144687,-439.044129,-439.034381,-439.033437,-439.080114,34.526,-1724.407909689,-1734.288666403,-1744.364578416,-1603.855273172 -gdb_23019,CC(=NO)C1CN1C=O,2.57153,1.09224,1.004,3.5891,73.45,-0.251,-0.0185,0.2325,1261.5049,0.133318,-455.093538,-455.083949,-455.083005,-455.12932,33.368,-1606.8083305261,-1615.899680918,-1625.382596926,-1492.505683649 -gdb_23020,CC(=NO)C1NC1C=O,2.4162,1.21829,0.86153,3.4999,73.74,-0.2434,-0.0168,0.2266,1309.977,0.133262,-455.08236,-455.072768,-455.071824,-455.1181,33.725,-1599.794034924,-1608.883502789,-1618.366418797,-1485.465032669 -gdb_23021,CC(=NO)C1CC1CO,2.71941,0.9775,0.7697,1.7721,79.3,-0.2371,0.0104,0.2475,1492.9396,0.168307,-440.224813,-440.214351,-440.213407,-440.261488,37.225,-1837.446125931,-1848.655946707,-1859.91785073,-1703.955508852 -gdb_23022,CC(=NO)C1NC1CO,2.67189,0.98707,0.81132,2.1497,75.22,-0.2451,0.0028,0.248,1439.0304,0.157197,-456.268907,-456.25863,-456.257686,-456.306314,36.129,-1716.511336433,-1726.948066121,-1737.616974139,-1589.857429909 -gdb_23023,CC(=NO)C1OC1CO,3.59083,0.82892,0.77909,1.4273,73.02,-0.2471,-0.0081,0.239,1485.3246,0.144845,-476.151442,-476.141628,-476.140684,-476.186901,35.232,-1655.071930243,-1664.9106438541,-1674.986555867,-1533.93320032 -gdb_23024,CCC1CC1C(C)=NO,2.69529,0.97128,0.76735,0.5033,86.49,-0.2338,0.0149,0.2486,1559.7822,0.191552,-404.3042,-404.293471,-404.292527,-404.341283,38.558,-2023.5954157631,-2036.4154246331,-2048.863320666,-1877.2458842561 -gdb_23025,CCC1NC1C(C)=NO,3.39216,0.82246,0.77344,1.1691,84.3,-0.2301,0.0098,0.2399,1578.448,0.180899,-420.349023,-420.338793,-420.337848,-420.384637,37.453,-1903.118080326,-1915.3620359341,-1927.216308453,-1762.2241120651 -gdb_23026,CCC1OC1C(C)=NO,3.50118,0.83568,0.78272,1.4524,80.49,-0.24,-0.0016,0.2384,1543.0001,0.168055,-440.231574,-440.221421,-440.220477,-440.267262,36.705,-1841.6887142801,-1853.0924353371,-1864.35433936,-1707.5787458181 -gdb_23027,CCN1CC1C(C)=NO,2.65059,0.96349,0.90235,0.9671,83.47,-0.2249,-0.0019,0.223,1447.6238,0.179956,-420.339967,-420.329522,-420.328577,-420.376379,37.466,-1897.4353588221,-1909.5443999951,-1921.398672514,-1757.042142743 -gdb_23028,COC1CC1C(C)=NO,2.61163,1.04099,0.91553,0.8681,80.6,-0.2197,0.0147,0.2344,1368.3175,0.168208,-440.219683,-440.209549,-440.208604,-440.255212,36.725,-1834.2270047611,-1845.642648489,-1856.903925003,-1700.017262368 -gdb_23029,CC(=NO)C1=CCCC1,3.72613,0.97275,0.78915,0.4489,89.12,-0.2161,-0.0215,0.1946,1454.7401,0.170577,-403.137766,-403.128359,-403.127415,-403.172986,34.448,-1919.499202771,-1931.371673051,-1942.633577074,-1785.351583769 -gdb_23030,CC(=NO)C1=CCOC1,3.86449,0.98065,0.7938,1.9125,82.07,-0.2234,-0.0324,0.191,1400.0397,0.146329,-439.054116,-439.044838,-439.043894,-439.089369,32.869,-1730.6748420721,-1740.850528016,-1750.926440029,-1609.662868967 -gdb_23031,CC(=NO)C1=NCCN1,3.90694,1.03241,0.83214,2.1995,80.38,-0.2152,-0.0317,0.1835,1361.0342,0.148247,-435.248597,-435.239639,-435.238695,-435.282605,32.714,-1691.838310062,-1702.214171377,-1712.29008339,-1569.684898086 -gdb_23032,CC(=NO)C1=NCCO1,3.98503,1.0419,0.83888,0.9948,76.97,-0.2379,-0.0357,0.2022,1339.0388,0.135493,-455.124535,-455.115535,-455.11459,-455.159315,31.595,-1626.259226999,-1635.720180192,-1645.202468691,-1511.327816104 -gdb_23033,CC(=NO)C1CC=CC1,3.5021,1.00726,0.85168,0.4855,83.24,-0.2349,0.0179,0.2528,1383.3351,0.17021,-403.125842,-403.116516,-403.115571,-403.160769,34.412,-1912.016785455,-1923.940083964,-1935.201360478,-1777.685306316 -gdb_23034,CC(=NO)C1CN=CO1,4.19337,0.96132,0.94619,1.3971,72.42,-0.2502,-0.0059,0.2443,1272.2884,0.135443,-455.118511,-455.109614,-455.10867,-455.153406,31.515,-1622.4791127831,-1632.004699403,-1641.487615411,-1507.619865423 -gdb_23035,CC(=NO)C1CCC=C1,3.44066,1.00777,0.85807,0.4995,84.02,-0.2392,0.0134,0.2526,1389.3076,0.170263,-403.125272,-403.115963,-403.115019,-403.160058,34.417,-1911.659105325,-1923.593071487,-1934.85497551,-1777.239147417 -gdb_23036,CC(=NO)C1COC=N1,3.39968,1.0969,0.91812,1.0838,71.94,-0.25,0.0026,0.2525,1260.0188,0.13554,-455.117345,-455.10837,-455.107425,-455.152903,31.484,-1621.747437289,-1631.224078207,-1640.706366706,-1507.304228396 -gdb_23037,CC(=NO)C1OCC=C1,4.10279,0.95582,0.93782,1.7044,77.85,-0.239,-0.0034,0.2356,1308.873,0.146089,-439.046903,-439.037794,-439.03685,-439.081639,32.834,-1726.148619655,-1736.43035462,-1746.506266633,-1604.812224397 -gdb_23038,CC(=NO)C1CCCC1,3.44686,0.94397,0.80357,0.5981,85.29,-0.2375,0.0193,0.2568,1486.4854,0.194131,-404.333128,-404.323232,-404.322288,-404.369243,36.002,-2041.747996115,-2055.090719982,-2067.538616015,-1894.791035896 -gdb_23039,CC(=NO)C1CCCO1,2.94985,1.14422,0.96004,1.1205,77.94,-0.2428,0.0118,0.2546,1289.849,0.170358,-440.255401,-440.245921,-440.244977,-440.290901,34.269,-1856.6403712231,-1868.466405837,-1879.72830986,-1722.412431069 -gdb_23040,CC(=NO)C1CCOC1,3.55327,0.95472,0.81478,1.2622,78.17,-0.2414,0.01,0.2514,1424.3605,0.17024,-440.251682,-440.241988,-440.241043,-440.287958,34.309,-1854.3066652521,-1865.99841294,-1877.259689454,-1720.565672082 -gdb_23041,CC(=NO)C1COCO1,3.38368,1.05183,0.88454,1.1578,70.96,-0.2548,0.0018,0.2566,1309.9817,0.146519,-476.176692,-476.167398,-476.166454,-476.21266,32.551,-1670.9165324931,-1681.0815507841,-1691.157462797,-1550.097204651 -gdb_23042,CC(=NO)C1C(O)C1O,2.40795,1.21938,1.14474,2.519,72.7,-0.2268,-0.0154,0.2114,1183.6547,0.144436,-476.158437,-476.1487,-476.147755,-476.193116,35.932,-1659.461355698,-1669.3483875021,-1679.423672006,-1537.833168755 -gdb_23043,CC1C(C)C1C(C)=NO,2.29496,1.10217,1.05702,0.4815,86.79,-0.225,0.0098,0.2348,1344.451,0.191416,-404.305202,-404.294341,-404.293397,-404.341953,39.187,-2024.2241797811,-2036.9613574631,-2049.409253496,-1877.6663152861 -gdb_23044,CC1C(N1C)C(C)=NO,3.09261,0.85924,0.82474,1.269,85.54,-0.221,0.0131,0.2341,1533.6296,0.179445,-420.345298,-420.334679,-420.333735,-420.380964,38.394,-1900.7806093011,-1912.7804639081,-1924.635363936,-1759.9192715081 -gdb_23045,CC1C(O)C1C(C)=NO,2.3581,1.17862,1.08273,2.0293,79.44,-0.2318,-0.0041,0.2277,1261.6531,0.168072,-440.234841,-440.224586,-440.223642,-440.270527,37.284,-1843.7387861831,-1855.078501322,-1866.340405345,-1709.6275627031 -gdb_23046,C1CC2(C1)CCC2=NO,3.00676,1.15781,0.97488,0.712,83.63,-0.2376,0.004,0.2416,1278.6315,0.170362,-403.087814,-403.07891,-403.077965,-403.122524,33.486,-1888.153873203,-1900.3419805101,-1911.603257024,-1753.686224611 -gdb_23047,ON=C1CCC11CCO1,2.85516,1.26161,1.02139,1.6673,76.54,-0.2421,-0.0088,0.2333,1202.6475,0.146542,-439.011288,-439.002649,-439.001705,-439.045435,31.802,-1703.79988662,-1714.376550815,-1724.452462828,-1582.093888561 -gdb_23048,C1CC2(C1=NO)COC2,2.88263,1.20654,0.98242,1.9387,75.96,-0.2471,-0.007,0.2401,1224.8625,0.146546,-439.005189,-438.996469,-438.995525,-439.040047,31.665,-1699.972709229,-1710.4985451951,-1720.574457208,-1578.712870069 -gdb_23049,C1CC2(C1)C(=NO)CN2,2.67295,1.3171,1.03571,1.1675,79.75,-0.2251,0.0039,0.229,1203.7102,0.15926,-419.128517,-419.11991,-419.118966,-419.161918,32.775,-1765.091200686,-1776.576497913,-1787.245405931,-1636.17951678 -gdb_23050,C1C(=NO)C2(N1)COC2,2.95101,1.21593,0.99413,2.0704,72.52,-0.2369,-0.0084,0.2285,1197.7537,0.135298,-455.044384,-455.035927,-455.034983,-455.078043,30.997,-1575.96375314,-1585.76544372,-1595.248359728,-1460.328904656 -gdb_23051,C1CC2(C1)C(=NO)CO2,2.76352,1.29639,1.03261,1.0458,76.14,-0.2425,-0.002,0.2405,1192.1713,0.146558,-439.011116,-439.002609,-439.001664,-439.044573,31.871,-1703.691955072,-1714.351450455,-1724.426734959,-1581.552975803 -gdb_23052,C1C(=NO)C2(O1)COC2,3.05773,1.20306,0.99432,2.2098,68.97,-0.2546,-0.0152,0.2394,1183.5458,0.122645,-474.925577,-474.917254,-474.91631,-474.95914,30.078,-1513.682229872,-1522.679453914,-1531.569373917,-1404.724704657 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-gdb_23129,OCC1NC=CC1=NO,2.75184,1.20632,0.89457,1.4263,76.62,-0.1889,-0.0143,0.1745,1261.6528,0.136469,-455.107361,-455.098697,-455.097753,-455.140805,32.427,-1615.4823874331,-1625.15418365,-1634.637099658,-1499.7126245141 -gdb_23130,CCC1CCCC1=NO,1.798,1.543,0.87885,0.7698,85.56,-0.2383,0.0128,0.2512,1372.2256,0.194241,-404.336605,-404.32707,-404.326126,-404.371129,36.07,-2043.9298449081,-2057.4990995241,-2069.946995557,-1895.9745178701 -gdb_23131,CCC1COCC1=NO,1.85537,1.57275,0.95597,1.026,78.31,-0.2482,0.0021,0.2503,1274.8802,0.170334,-440.252006,-440.242693,-440.241749,-440.286337,34.382,-1854.5099781681,-1866.440806785,-1877.7027108081,-1719.5484799931 -gdb_23132,CCC1OCCC1=NO,2.55977,1.18528,0.87711,1.0966,78.66,-0.2446,0.0035,0.2482,1355.9427,0.170186,-440.256721,-440.247346,-440.246402,-440.291305,34.529,-1857.4686831031,-1869.360606162,-1880.622510185,-1722.6659447051 -gdb_23133,COC1CCCC1=NO,1.8541,1.60892,0.9089,0.9255,79.16,-0.2402,0.0018,0.2421,1299.4443,0.170328,-440.249337,-440.239999,-440.239055,-440.284287,34.422,-1852.8351566471,-1864.7502975391,-1876.012201562,-1718.2620865431 -gdb_23134,COC1COCC1=NO,1.90503,1.61937,0.91925,1.5192,71.93,-0.2475,-0.0079,0.2396,1249.585,0.146357,-476.163421,-476.154281,-476.153336,-476.197989,32.811,-1662.5888605541,-1672.850515231,-1682.925799735,-1540.8910201121 -gdb_23135,COC1OCCC1=NO,2.68956,1.23631,0.93262,0.5926,72.12,-0.2516,-0.0018,0.2498,1268.3025,0.146613,-476.177607,-476.168512,-476.167568,-476.211993,32.671,-1671.4907032281,-1681.78059581,-1691.856507823,-1549.6786561481 -gdb_23136,OCC1CCCC1=NO,1.79459,1.65227,0.90321,2.3302,78.3,-0.2459,-0.0007,0.2452,1289.4271,0.171533,-440.26351,-440.254543,-440.253598,-440.297332,34.107,-1861.7288417041,-1873.8767884351,-1885.138064949,-1726.4479414481 -gdb_23137,OCC1COCC1=NO,1.82472,1.70169,0.96524,1.5292,71.21,-0.2536,-0.0115,0.2422,1206.481,0.147423,-476.176472,-476.16765,-476.166705,-476.210278,32.601,-1670.7784805131,-1681.239683052,-1691.314967556,-1548.6024782131 -gdb_23138,OCC1OCCC1=NO,2.66834,1.18476,0.885,2.5691,71.28,-0.2474,-0.0047,0.2427,1289.4191,0.147252,-476.179274,-476.170351,-476.169407,-476.213438,32.81,-1672.5367607311,-1682.934584861,-1693.010496874,-1550.5854066531 -gdb_23139,C#CCC(=NO)C1CC1,2.12324,1.32854,0.95055,0.6644,81.35,-0.2383,0.0046,0.2429,1267.6471,0.145383,-401.857605,-401.848165,-401.847221,-401.892314,35.068,-1744.038273736,-1754.112930731,-1764.188842744,-1622.940959407 -gdb_23140,[O-]N=C(CC#C)C1C[NH2+]1,1.7857,1.33771,0.8837,4.0661,80.28,-0.2163,-0.0979,0.1183,1330.047,0.132039,-417.888638,-417.878361,-417.877416,-417.9253,35.672,-1614.9075891891,-1623.5678408981,-1633.050129397,-1501.413173904 -gdb_23141,C1CC1C(=NO)CC#N,2.11129,1.3428,0.95303,3.4955,76.58,-0.2522,-0.0128,0.2394,1242.1509,0.135105,-417.965548,-417.956462,-417.955517,-418.000329,32.949,-1663.169306379,-1672.576921307,-1682.059209806,-1548.494546665 -gdb_23142,C1CC1C(=NO)CC=O,1.9606,1.34078,0.90564,1.9361,77.26,-0.2386,-0.0352,0.2034,1296.7147,0.145527,-439.038269,-439.028871,-439.027926,-439.07335,33.846,-1720.730706949,-1730.831091813,-1740.906376317,-1599.610802296 -gdb_23143,ON=C(CC=O)C1CN1,2.02442,1.39551,0.94964,2.9974,74.35,-0.2367,-0.0465,0.1902,1235.7793,0.134525,-455.076817,-455.067674,-455.06673,-455.111383,32.739,-1596.3157525371,-1605.686971943,-1615.169887951,-1481.250054716 -gdb_23144,CC#CC(=NO)C1CC1,2.08746,1.12604,0.77989,1.1775,88.48,-0.2207,-0.018,0.2027,1483.8922,0.145299,-401.874003,-401.863966,-401.863022,-401.911332,35.187,-1754.328166318,-1764.0282004401,-1774.104112453,-1634.8749255691 -gdb_23145,CC#CC(=NO)C1CN1,2.14119,1.13254,0.78567,2.0305,85.44,-0.2281,-0.0295,0.1986,1452.1398,0.134211,-417.913432,-417.903594,-417.90265,-417.950206,34.122,-1630.466047335,-1639.401775495,-1648.884691503,-1517.041913058 -gdb_23146,CCCC(=NO)C1CC1,1.99779,1.06309,0.74483,0.7368,86.81,-0.2296,0.0182,0.2478,1599.1633,0.192633,-404.303091,-404.292788,-404.291844,-404.339054,37.786,-2022.899508282,-2035.986835986,-2048.4347320191,-1875.847166695 -gdb_23147,CCCC(=NO)C1CN1,1.97417,1.13743,0.7942,1.3579,83.62,-0.2311,0.0029,0.2341,1504.1016,0.181583,-420.3412,-420.331103,-420.330159,-420.376931,36.731,-1898.2090774191,-1910.536491724,-1922.391391752,-1757.3885277111 -gdb_23148,CCCC(=NO)C1CO1,2.05891,1.07575,0.75052,1.2217,79.28,-0.245,0.0013,0.2462,1546.2754,0.168344,-440.22441,-440.214318,-440.213374,-440.26026,36.112,-1837.193239804,-1848.63523891,-1859.897142933,-1703.1849278001 -gdb_23149,C[NH2+]CC(=N[O-])C1CN1,3.43312,0.88107,0.7513,5.3123,81.84,-0.2014,-0.0171,0.1843,1554.3947,0.171746,-436.369881,-436.36036,-436.359416,-436.40481,34.339,-1767.6024917041,-1779.4021709401,-1790.6640749631,-1632.656053745 -gdb_23150,C[NH2+]CC(=N[O-])C1CO1,2.05561,1.26056,0.8829,9.5538,82.41,-0.1353,0.0191,0.1544,1348.7705,0.157509,-456.206824,-456.197202,-456.196258,-456.241487,34.812,-1677.553695186,-1688.401443269,-1699.0703512871,-1549.1779039661 -gdb_23151,COCC(=NO)C1CC1,2.12838,1.2151,0.85512,1.0943,80.78,-0.235,0.0064,0.2414,1398.0579,0.169038,-440.215289,-440.205315,-440.204371,-440.250812,35.863,-1831.469730215,-1842.985775383,-1854.247679406,-1697.2562227681 -gdb_23152,COCC(=N[O-])C1C[NH2+]1,1.77875,1.23783,0.79166,4.3502,79.58,-0.2152,-0.0959,0.1193,1459.0676,0.15603,-456.246719,-456.236066,-456.235122,-456.2835,36.278,-1702.588166741,-1712.788953045,-1723.457861063,-1575.5414395831 -gdb_23153,C1CC1C(=NO)CCO,2.01442,1.06837,0.74644,0.5547,79.58,-0.2317,0.0152,0.2469,1530.966,0.169253,-440.223828,-440.213744,-440.2128,-440.259542,36.531,-1836.8280295661,-1848.275048744,-1859.536952767,-1702.7343763381 -gdb_23154,OCCC(=NO)C1CN1,2.04338,1.07655,0.7506,2.1129,76.12,-0.2344,0.0031,0.2375,1498.7011,0.158012,-456.262201,-456.252291,-456.251347,-456.297695,35.527,-1712.3032610791,-1722.97028657,-1733.639194588,-1584.448929838 -gdb_23155,CC1CC(=NO)C1C#C,2.24591,1.30768,0.93815,1.0313,82.12,-0.2461,0.0016,0.2478,1275.8983,0.144815,-401.863376,-401.85391,-401.852966,-401.897951,35.158,-1747.659628175,-1757.717969936,-1767.793881949,-1626.47822764 -gdb_23156,CC1CC(=NO)C1C#N,2.30254,1.30052,0.93483,4.1357,76.92,-0.2639,-0.0172,0.2467,1254.0833,0.134538,-417.97091,-417.961775,-417.960831,-418.005779,33.032,-1666.534009637,-1675.910876624,-1685.393792632,-1551.9144707151 -gdb_23157,CN1CC(=NO)C1C#C,2.11016,1.34681,0.86633,1.0307,80.29,-0.2293,-0.0008,0.2285,1314.8441,0.132851,-417.893007,-417.883647,-417.882703,-417.927219,34.262,-1617.64917601,-1626.884853472,-1636.36776948,-1502.617363675 -gdb_23158,CN1CC(=NO)C1C#N,2.12912,1.34908,0.87215,4.5062,74.95,-0.2478,-0.0193,0.2284,1286.7372,0.122576,-433.998886,-433.989864,-433.98892,-434.032973,32.206,-1535.485030077,-1544.043625328,-1552.933545331,-1426.752153084 -gdb_23159,ON=C1CC(O)C1C#C,2.63757,1.20235,0.91666,0.773,75.34,-0.2542,-0.0085,0.2457,1246.9162,0.121411,-437.789591,-437.780524,-437.77958,-437.823524,33.764,-1565.025643761,-1573.556628616,-1582.446548619,-1456.5563205481 -gdb_23160,ON=C1CC(O)C1C#N,2.65559,1.20817,0.92048,3.4228,70.11,-0.2708,-0.0273,0.2436,1221.7476,0.111097,-453.895395,-453.886665,-453.885721,-453.929215,31.711,-1482.8144346531,-1490.667709788,-1498.964633786,-1380.65157689 -gdb_23161,CC1CC(=NO)C1C=O,2.59384,1.16911,0.89214,2.097,76.84,-0.244,-0.0285,0.2154,1302.7748,0.144582,-439.041353,-439.031855,-439.03091,-439.076645,34.038,-1722.6659447051,-1732.703578669,-1742.7788631731,-1601.678444451 -gdb_23162,CN1CC(=NO)C1C=O,1.97376,1.35764,0.84706,2.9995,75.05,-0.2341,-0.0354,0.1987,1327.0371,0.132833,-455.073302,-455.063887,-455.062943,-455.108252,33.174,-1594.110058402,-1603.31059536,-1612.793511368,-1479.285324037 -gdb_23163,ON=C1CC(O)C1C=O,2.34481,1.22546,0.86422,4.1883,70.49,-0.2426,-0.0259,0.2167,1283.3032,0.121152,-474.964005,-474.954743,-474.953799,-474.998997,32.877,-1537.796145724,-1546.204138815,-1555.094058818,-1429.73533087 -gdb_23164,CC1CC(=NO)C1CO,1.80321,1.48446,0.90991,2.1136,79.11,-0.2465,-0.0024,0.2442,1318.7881,0.169483,-440.231626,-440.221925,-440.220981,-440.266557,35.935,-1841.7213447481,-1853.408699873,-1864.670603896,-1707.136351973 -gdb_23165,CCC1C(C)CC1=NO,1.86512,1.35728,0.84994,0.9001,86.7,-0.2395,0.0091,0.2487,1424.1912,0.192154,-404.307855,-404.297585,-404.29664,-404.343616,37.841,-2025.8889611581,-2038.9969966591,-2051.444265183,-1878.7098627531 -gdb_23166,CCC1C(O)CC1=NO,1.93825,1.34954,0.85824,1.5577,79.68,-0.2416,0.0057,0.2473,1366.3099,0.168557,-440.232533,-440.222516,-440.221572,-440.267784,36.661,-1842.2904954111,-1853.779557692,-1865.041461715,-1707.9063055161 -gdb_23167,CCC1N(C)CC1=NO,2.58014,1.0964,0.822,1.0016,84.01,-0.2114,0.0072,0.2186,1441.2555,0.180383,-420.33718,-420.327075,-420.326131,-420.372224,36.939,-1895.686491239,-1908.008885472,-1919.8637855,-1754.4348428481 -gdb_23168,CN1CC(=NO)C1CO,2.17116,1.28743,0.93496,2.5791,77.08,-0.2354,0.0001,0.2355,1298.6807,0.157522,-456.266792,-456.257234,-456.25629,-456.301323,34.896,-1715.184154898,-1726.072063557,-1736.740971575,-1586.72553249 -gdb_23169,COC1C(C)CC1=NO,2.10688,1.33538,0.88536,0.5416,80.54,-0.2465,-0.0026,0.2439,1346.4503,0.168305,-440.222273,-440.212248,-440.211304,-440.257702,36.127,-1835.8522530711,-1847.33629528,-1858.598199303,-1701.5797597781 -gdb_23170,COC1C(O)CC1=NO,2.21195,1.32052,0.89696,2.0146,73.06,-0.2556,-0.0115,0.2441,1286.6349,0.145188,-476.148596,-476.139059,-476.138115,-476.183269,34.582,-1653.2860396291,-1663.298573233,-1673.374485246,-1531.6540876321 -gdb_23171,OCC1C(O)CC1=NO,1.96585,1.41787,0.89442,3.2216,72.31,-0.247,-0.0064,0.2407,1279.0159,0.145559,-476.155622,-476.146037,-476.145093,-476.190899,34.933,-1657.6949178631,-1667.677331035,-1677.753243048,-1536.441981302 -gdb_23172,C1CC12CC=CC2=NO,2.3951,1.61765,1.05192,1.2392,83.73,-0.2133,-0.0253,0.188,1141.1605,0.148032,-401.914922,-401.906816,-401.905872,-401.947577,31.568,-1780.005207089,-1790.9169610901,-1800.992873103,-1657.6189892741 -gdb_23173,ON=C1C=CCC11CN1,2.41345,1.64318,1.05869,1.2317,80.2,-0.2191,-0.0342,0.1848,1114.6699,0.136983,-417.957204,-417.949273,-417.948329,-417.989745,30.556,-1657.933371283,-1668.0657591061,-1677.548675114,-1541.852991409 -gdb_23174,ON=C1C=CCC11CO1,2.46018,1.62581,1.05456,2.0584,76.68,-0.2269,-0.038,0.189,1103.6029,0.12391,-437.834885,-437.827034,-437.82609,-437.867451,29.919,-1593.448036407,-1602.742072206,-1611.631992209,-1484.120908391 -gdb_23175,C1CC12C(=NO)C=CN2,2.50431,1.61548,1.06669,2.3765,81.21,-0.1833,-0.0132,0.1701,1110.0655,0.136422,-417.96297,-417.954921,-417.953977,-417.995351,31.466,-1661.551588177,-1671.609929938,-1681.092845946,-1545.3708068631 -gdb_23176,C1CC12C=CCC2=NO,2.39488,1.61632,1.05094,0.5799,82.14,-0.2175,0.009,0.2265,1140.8692,0.147519,-401.912027,-401.903877,-401.902933,-401.944639,31.867,-1778.188568534,-1789.0727121391,-1799.148624152,-1655.775367832 -gdb_23177,ON=C1CC=CC11CN1,2.40583,1.6456,1.05833,1.4111,78.31,-0.2235,-0.0049,0.2186,1113.9433,0.136569,-417.953032,-417.945086,-417.944142,-417.985464,30.78,-1655.315403735,-1665.4383789231,-1674.921294931,-1539.16662538 -gdb_23178,ON=C1CC=CC11CO1,2.45788,1.62595,1.05362,1.9918,74.86,-0.2413,-0.0155,0.2258,1102.8728,0.123585,-437.831704,-437.823848,-437.822904,-437.864164,30.08,-1591.451930278,-1600.742828532,-1609.632748535,-1482.058286308 -gdb_23179,C1CC(=NO)C2(C1)CC2,2.25733,1.56868,1.03119,0.8479,82.81,-0.2261,0.0111,0.2372,1194.6915,0.171537,-403.11805,-403.109529,-403.108584,-403.151172,33.3,-1907.127235327,-1919.5556785811,-1930.816955095,-1771.663102443 -gdb_23180,ON=C1CCCC11CN1,2.2631,1.59667,1.03698,1.4375,79.26,-0.2263,-0.0007,0.2256,1168.5205,0.160564,-419.160594,-419.152264,-419.151319,-419.193517,32.246,-1785.219806879,-1796.8789240991,-1807.547204608,-1656.008173671 -gdb_23181,ON=C1CCCC11CO1,2.28705,1.58639,1.02825,2.0685,75.58,-0.2401,-0.0075,0.2325,1159.5468,0.147491,-439.038212,-439.029948,-439.029004,-439.0713,31.59,-1720.694938936,-1731.506919006,-1741.582831019,-1598.324408846 -gdb_23182,C1COC2(C1=NO)CC2,2.41811,1.55569,1.04822,0.9696,76.15,-0.2266,0.003,0.2296,1146.3795,0.147169,-439.035517,-439.027199,-439.026255,-439.06851,31.915,-1719.0038021811,-1729.781896765,-1739.857808778,-1596.573658736 -gdb_23183,C1CC12COCC2=NO,2.30863,1.58796,1.04052,1.2061,75.87,-0.2375,0.0013,0.2387,1150.1796,0.147471,-439.031915,-439.023551,-439.022606,-439.065008,31.698,-1716.7435147631,-1727.492743933,-1737.568028437,-1594.376122218 -gdb_23184,ON=C1COCC11CN1,2.31079,1.61645,1.04458,1.5585,72.37,-0.2374,-0.0111,0.2263,1125.0687,0.136418,-455.073267,-455.065087,-455.064143,-455.106197,30.686,-1594.088095587,-1604.06360616,-1613.546522168,-1477.995793042 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-gdb_23345,COC1C2OC1C2=NO,4.1366,0.9564,0.8885,2.3975,70.7,-0.2477,0.0008,0.2484,1318.0881,0.121503,-474.867576,-474.858998,-474.858054,-474.90125,31.152,-1477.2860803631,-1486.12328961,-1495.013209613,-1368.3982086471 -gdb_23346,OCC1C2CC1C2=NO,4.13087,0.89656,0.86332,2.5194,77.4,-0.2346,0.0361,0.2707,1375.4292,0.14698,-438.96747,-438.958776,-438.957832,-439.001206,32.582,-1676.3036972581,-1686.8458484581,-1696.921760471,-1554.3397930001 -gdb_23347,OCC1C2NC1C2=NO,3.8752,0.92467,0.8535,1.3026,74.03,-0.2366,0.0172,0.2538,1356.9223,0.135634,-455.003351,-454.994776,-454.993831,-455.036962,31.882,-1550.2151763431,-1559.942820861,-1569.42510936,-1434.5502074271 -gdb_23348,OCC1C2OC1C2=NO,3.9186,0.92713,0.85499,0.5174,70.12,-0.2515,0.0042,0.2557,1341.8947,0.122269,-474.876162,-474.867612,-474.866668,-474.909761,31.511,-1482.6738726371,-1491.528652136,-1500.418572139,-1373.7389377461 -gdb_23349,ON=C1CC(C1)C1CC1,5.59344,0.74047,0.67908,1.0623,84.61,-0.2392,0.01,0.2492,1647.5361,0.169913,-403.083302,-403.074238,-403.073294,-403.117964,34.089,-1885.322552595,-1897.410258462,-1908.672162485,-1750.824783571 -gdb_23350,ON=C1CC(C1)C1CO1,5.10491,0.81499,0.7846,2.1284,76.52,-0.2412,0.0093,0.2504,1458.5151,0.146254,-439.005718,-438.997034,-438.996089,-439.03977,32.134,-1700.30466149,-1710.85308778,-1720.928372284,-1578.539050076 -gdb_23351,ON=C1CC(C1)N1CC1,5.73492,0.77772,0.7095,1.7252,81.75,-0.2394,0.0089,0.2483,1566.4154,0.158085,-419.118654,-419.109816,-419.108872,-419.152913,33.064,-1758.902079419,-1770.242422067,-1780.911330085,-1630.5287982351 -gdb_23352,C1CC1N2CC(=NO)C2,5.86181,0.77794,0.71082,0.8192,82.01,-0.222,0.005,0.2271,1569.8951,0.158111,-419.116908,-419.108047,-419.107103,-419.151002,33.097,-1757.806448705,-1769.132358646,-1779.801266664,-1629.329628536 -gdb_23353,CC(=NO)C1CC2CC12,3.18003,1.15179,0.94218,0.6588,81.73,-0.2357,0.0178,0.2536,1286.5934,0.169816,-403.080419,-403.071295,-403.070351,-403.11476,34.24,-1883.513444148,-1895.563499475,-1906.825403498,-1748.814244735 -gdb_23354,CC(=NO)C1CC2NC12,3.98943,0.97867,0.9173,1.9561,79.96,-0.2267,0.0162,0.2429,1317.8284,0.158852,-419.119618,-419.110775,-419.109831,-419.153639,33.326,-1759.506998095,-1770.844203198,-1781.513111216,-1630.984369769 -gdb_23355,CC(=NO)C1CC2OC12,3.26748,1.17005,0.95726,2.0766,74.71,-0.2385,0.0139,0.2525,1237.5036,0.145438,-439.001599,-438.992643,-438.991699,-439.036152,32.732,-1697.719951919,-1708.097695761,-1718.173607774,-1576.268722514 -gdb_23356,CC(=NO)C1OC2CC12,3.27081,1.18443,0.97409,1.1919,74.54,-0.2367,0.0064,0.2432,1225.0051,0.14553,-438.996567,-438.987639,-438.986695,-439.031203,32.783,-1694.5623266311,-1704.957640725,-1715.033552738,-1573.163180473 -gdb_23357,CC12CC3C(C13)C2=NO,2.73819,1.53278,1.17721,1.5144,79.75,-0.225,0.0311,0.256,1084.6395,0.147021,-401.859243,-401.851172,-401.850228,-401.891498,31.755,-1745.0661334781,-1755.9998502941,-1766.075762307,-1622.4289120631 -gdb_23358,CC12CC3C(N13)C2=NO,2.85142,1.5265,1.18926,1.367,76.62,-0.2306,0.0114,0.2421,1061.7344,0.135524,-417.909237,-417.901273,-417.900329,-417.941468,30.777,-1627.8336470801,-1637.9453271061,-1647.428243114,-1511.558739416 -gdb_23359,CC12CN3C(C13)C2=NO,2.76163,1.55388,1.17988,1.543,76.09,-0.2325,0.0131,0.2456,1063.0966,0.135302,-417.89426,-417.886315,-417.885371,-417.926463,30.812,-1618.435444787,-1628.5590474841,-1638.041963492,-1502.1429668711 -gdb_23360,CC12OC3C(C13)C2=NO,2.95565,1.63242,1.26288,1.9316,71.81,-0.2322,0.0157,0.2479,994.5234,0.122493,-437.770152,-437.762346,-437.761402,-437.802128,30.461,-1552.8274963101,-1562.149770014,-1571.039690017,-1443.130137984 -gdb_23361,ON=C1C2C3CC1(O)C23,3.08061,1.61775,1.27813,1.0977,71.67,-0.2392,0.0178,0.2571,981.3185,0.123693,-437.786308,-437.778784,-437.777839,-437.817881,30.249,-1562.9655317141,-1572.464762956,-1581.35405545,-1453.015287261 -gdb_23362,ON=C1C2C3N2CC13O,3.13969,1.62355,1.2784,1.4764,68.16,-0.2412,0.0011,0.2424,961.453,0.112024,-453.821499,-453.814115,-453.813171,-453.853007,29.253,-1436.444029589,-1445.141931838,-1453.438855836,-1332.830371018 -gdb_23363,CC(=NO)C(=O)N1CC1,2.78997,1.22819,0.88323,3.055,75.06,-0.249,-0.0474,0.2016,1284.7976,0.133879,-455.102023,-455.092624,-455.09168,-455.136925,33.256,-1612.132744391,-1621.343321493,-1630.826237501,-1497.277889594 -gdb_23364,NC(=[NH2+])C(=N[O-])C1CN1,2.68984,1.29092,0.93415,6.869,79.81,-0.1808,-0.049,0.1318,1228.9012,0.136242,-451.249106,-451.240078,-451.239134,-451.282846,34.001,-1543.553540799,-1552.996296231,-1562.479212239,-1427.609330378 -gdb_23365,NC(=[NH2+])C(=N[O-])C1CO1,1.93801,1.70301,0.96928,5.8361,75.47,-0.1766,-0.0389,0.1376,1170.3807,0.12335,-471.137692,-471.12881,-471.127866,-471.171407,32.963,-1485.911191568,-1494.55701057,-1503.446930573,-1376.688857555 -gdb_23366,C1CC1C(=NO)C(=O)N,2.57801,1.29417,0.92419,3.2315,73.46,-0.2475,-0.0376,0.2099,1244.1443,0.135323,-455.124597,-455.115343,-455.114399,-455.159029,34.082,-1626.298132557,-1635.599698464,-1645.082614472,-1511.14834853 -gdb_23367,CC(C)C(=NO)C1CC1,1.82593,1.45651,0.94785,0.6709,85.89,-0.2323,0.0133,0.2455,1344.1404,0.192451,-404.299746,-404.289556,-404.288612,-404.334801,38.288,-2020.8004906771,-2033.9587268981,-2046.406622931,-1873.1783709181 -gdb_23368,CC(C)C(=NO)C1CN1,1.94946,1.33372,0.97982,1.7574,82.32,-0.2303,0.0035,0.2339,1321.2329,0.181281,-420.344463,-420.334264,-420.33332,-420.380257,37.271,-1900.2566392861,-1912.5200476731,-1924.3749477011,-1759.475622645 -gdb_23369,CC(C)C(=NO)C1CO1,1.7853,1.49561,0.98527,1.1665,78.8,-0.2447,-0.0005,0.2443,1289.147,0.168137,-440.224428,-440.214342,-440.213398,-440.259705,36.697,-1837.204534966,-1848.650299126,-1859.912203149,-1702.836660305 -gdb_23370,CC(O)C(=NO)C1CC1,2.47252,1.19616,0.92541,2.1788,78.93,-0.2434,0.0007,0.2441,1324.2365,0.168986,-440.229992,-440.220107,-440.219163,-440.264686,36.961,-1840.695995042,-1852.267888511,-1863.529792534,-1705.962282634 -gdb_23371,CC(=NO)C(O)C1CC1,2.62308,1.0202,0.87303,1.7143,78.86,-0.2424,0.0115,0.2539,1407.7658,0.168151,-440.229842,-440.219556,-440.218611,-440.265706,37.317,-1840.601868692,-1851.922131052,-1863.183407566,-1706.602341814 -gdb_23372,CC(=N[O-])C(O)C1C[NH2+]1,3.5982,0.9359,0.881,13.6689,82.68,-0.1073,-0.0078,0.0995,1363.9994,0.156031,-456.184464,-456.174779,-456.173834,-456.219428,35.581,-1663.522593946,-1674.330808962,-1684.999089471,-1535.335682935 -gdb_23373,CC(=NO)C(O)C1CO1,3.45295,0.90935,0.90679,1.4296,71.81,-0.2485,0.0063,0.2547,1360.9495,0.144782,-476.153638,-476.143813,-476.142869,-476.189509,35.03,-1656.4499400071,-1666.281751019,-1676.357663032,-1535.569743792 -gdb_23374,CC(C1CC1)C(C)=NO,2.84013,1.00864,0.8172,0.5898,85.84,-0.2387,0.0176,0.2562,1468.2911,0.191702,-404.303295,-404.292807,-404.291863,-404.339236,38.557,-2023.0275201181,-2035.9987586571,-2048.44665469,-1875.9613733331 -gdb_23375,CC(C1CO1)C(C)=NO,2.5801,1.05275,0.84562,1.6698,78.13,-0.246,0.0105,0.2566,1411.1867,0.167635,-440.226674,-440.21635,-440.215406,-440.262682,36.878,-1838.6139201801,-1849.910337198,-1861.172241221,-1704.704754598 -gdb_23376,CC(N1CC1)C(C)=NO,2.673,1.03429,0.91598,0.7634,83,-0.2364,0.0143,0.2507,1388.8552,0.179913,-420.34094,-420.330634,-420.329689,-420.376523,37.575,-1898.045925079,-1910.242190003,-1922.096462522,-1757.1325040391 -gdb_23377,CC1C2C3C1C2C3=NO,5.07151,0.99974,0.93089,1.6713,81.48,-0.2293,0.0315,0.2608,1285.132,0.147025,-401.82646,-401.81851,-401.817566,-401.858789,31.054,-1724.4945059311,-1735.5041513361,-1745.580063349,-1601.9037201821 -gdb_23378,CC1C2C3N1C2C3=NO,5.20404,1.0194,0.95079,2.0623,78.72,-0.2302,0.0082,0.2384,1250.4438,0.13508,-417.853925,-417.846069,-417.845125,-417.886171,30.393,-1593.1248692721,-1603.3043202701,-1612.787236278,-1476.859374243 -gdb_23379,CN1C2C3C1C2C3=NO,6.42901,0.97157,0.93601,1.171,78.04,-0.2262,0.025,0.2512,1260.6905,0.134955,-417.851891,-417.844105,-417.843161,-417.883982,30.36,-1591.8485159661,-1602.0718925941,-1611.554808602,-1475.4857570421 -gdb_23380,ON=C1C2C3C(O)C2C13,6.38777,0.95356,0.9215,2.2455,74.1,-0.2306,0.0314,0.262,1242.2674,0.12362,-437.752028,-437.744363,-437.743418,-437.784104,29.732,-1541.454523194,-1550.865275667,-1559.754568161,-1431.819915768 -gdb_23381,CC(=NO)C1C2CC1C2,3.62441,1.08456,0.96234,0.4775,82.99,-0.2391,0.0135,0.2526,1285.9674,0.170461,-403.05891,-403.050154,-403.04921,-403.093023,33.144,-1870.016353067,-1882.297331706,-1893.559235729,-1735.174081602 -gdb_23382,CC(=NO)C1C2CC1O2,3.69841,1.07277,0.95099,1.8756,75.22,-0.2344,0.0027,0.2371,1254.1323,0.14575,-438.970048,-438.961378,-438.960434,-439.004173,32.167,-1677.9214154601,-1688.478626876,-1698.554538889,-1556.201612203 -gdb_23383,CC(=NO)C1C2CN1C2,3.72439,1.10273,0.98103,1.1708,79.58,-0.2306,0.0042,0.2347,1249.3346,0.158905,-419.083368,-419.074737,-419.073793,-419.117319,32.327,-1736.759796845,-1748.230033856,-1758.898941874,-1608.193242889 -gdb_23384,CC(=NO)C1C2CCC12,2.93285,1.20484,1.05684,0.6135,81.7,-0.2353,0.0139,0.2492,1225.8697,0.170004,-403.079864,-403.070724,-403.06978,-403.114571,34.09,-1883.165176653,-1895.205191836,-1906.467095859,-1748.695645534 -gdb_23385,CC(=NO)C1C2CCN12,3.01214,1.23112,1.08127,1.2977,77.82,-0.2313,0.0002,0.2315,1185.6071,0.158294,-419.116789,-419.107772,-419.106828,-419.151362,33.247,-1757.731775134,-1768.959793671,-1779.628701689,-1629.555531776 -gdb_23386,CC(=NO)C1C2COC12,3.02158,1.22244,1.08866,1.4959,74.51,-0.2302,0.0115,0.2416,1169.7561,0.145858,-438.994531,-438.985641,-438.984697,-439.029236,32.523,-1693.284718307,-1703.703877743,-1713.779789756,-1571.92887027 -gdb_23387,ON=C1C2CC1C=CC2,2.93514,1.38158,1.31115,1.0413,80.41,-0.2323,0.0123,0.2447,1058.4188,0.149269,-401.898841,-401.891348,-401.890404,-401.930602,30.114,-1769.91423486,-1781.210651878,-1791.286563891,-1646.9670239991 -gdb_23388,ON=C1C2CC1N=CO2,3.18178,1.43005,1.3483,1.833,69.1,-0.2478,-0.0088,0.2391,980.561,0.114154,-453.878574,-453.87156,-453.870616,-453.910031,27.34,-1472.2591057641,-1481.189186343,-1489.486110341,-1368.6134442341 -gdb_23389,ON=C1C2CC=CC1N2,3.05117,1.3711,1.29159,0.286,77.05,-0.2312,0.0045,0.2356,1046.069,0.137873,-417.932895,-417.925496,-417.924552,-417.964629,29.442,-1642.679255002,-1653.1454776131,-1662.628393621,-1526.092475365 -gdb_23390,ON=C1C2CC=CC1O2,3.05553,1.39063,1.31519,1.4093,72.87,-0.2427,-0.008,0.2347,1022.4908,0.124912,-437.814311,-437.807003,-437.806059,-437.846011,28.75,-1580.537666241,-1590.172439427,-1599.06235943,-1470.667115431 -gdb_23391,ON=C1C2CC1CCC2,2.81761,1.33129,1.24629,1.1378,81.96,-0.2354,0.0184,0.2538,1120.2587,0.173463,-403.106723,-403.098838,-403.097894,-403.13895,31.531,-1900.019440884,-1912.846979862,-1924.108883885,-1763.9936874451 -gdb_23392,ON=C1C2CC1COC2,3.02374,1.33121,1.25414,0.7539,75.45,-0.2376,0.0105,0.2481,1072.0662,0.149269,-439.023881,-439.016253,-439.015309,-439.055936,29.928,-1711.7021074571,-1722.913183251,-1732.989095264,-1588.68336057 -gdb_23393,ON=C1C2CC1OCC2,2.77774,1.39496,1.32344,1.3066,75.54,-0.2433,0.0032,0.2465,1055.4088,0.149128,-439.020383,-439.012765,-439.01182,-439.052364,30.103,-1709.507080975,-1720.7244318591,-1730.799716363,-1586.4418984221 -gdb_23394,ON=C1C2CC1OCO2,2.99119,1.39172,1.33464,1.2081,68.58,-0.2574,-0.0128,0.2446,1010.0208,0.125127,-474.939058,-474.931776,-474.930832,-474.970773,28.486,-1522.141678701,-1531.792139612,-1540.682059615,-1412.0245168541 -gdb_23395,ON=C1C2CCCC1N2,2.9474,1.31751,1.22503,0.1326,78.63,-0.232,0.0152,0.2473,1109.0244,0.161983,-419.144116,-419.136277,-419.135333,-419.176418,30.919,-1774.879713577,-1786.8469377161,-1797.515845734,-1645.2783972801 -gdb_23396,ON=C1C2CCCC1O2,2.94013,1.34331,1.25439,1.3683,74.46,-0.2473,0.0063,0.2536,1080.9472,0.148979,-439.026417,-439.01865,-439.017705,-439.058742,30.214,-1713.293470281,-1724.417322324,-1734.492606828,-1590.444150824 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-gdb_23617,ON=C1C2C3C2N2C3C12,4.21264,1.45884,1.26893,1.53,71.7,-0.2377,-0.0047,0.233,963.5813,0.114053,-416.696131,-416.689719,-416.688775,-416.726822,26.248,-1494.45033404,-1503.7588025461,-1512.055726544,-1390.580024288 -gdb_23618,CC(=NO)CC(F)(F)F,3.25807,0.92522,0.85204,1.7803,57.82,-0.2571,-0.0028,0.2542,1314.007,0.106601,-585.422908,-585.413465,-585.412521,-585.458904,32.853,-1399.0639459681,-1406.469179677,-1414.766103675,-1298.324278617 -gdb_23619,FC1=CC(=N)C=CO1,4.02747,1.85475,1.26992,2.9692,60.9,-0.2294,-0.03,0.1994,853.1759,0.084996,-422.648062,-422.641994,-422.641049,-422.678385,23.134,-1283.84576346,-1290.7038093211,-1297.221745304,-1202.381917571 -gdb_23620,FC1=CC(=N)N=CN1,4.10919,1.85218,1.27671,5.3184,61.05,-0.2173,-0.0245,0.1929,846.0039,0.085569,-418.83807,-418.831721,-418.830777,-418.868697,23.774,-1242.202383693,-1248.883472016,-1255.402035508,-1160.569110374 -gdb_23621,FC1=CC(=N)N=CO1,4.25572,1.87135,1.2998,2.6177,56.59,-0.2454,-0.0425,0.2029,822.4255,0.073261,-438.708103,-438.702138,-438.701194,-438.738472,22.124,-1172.917859985,-1178.95135902,-1184.876926507,-1097.860253477 -gdb_23622,c1c[nH]c(cc1=O)F,3.92749,1.83174,1.24915,5.8522,59.52,-0.2242,-0.019,0.2052,857.3984,0.085053,-422.679993,-422.673749,-422.672804,-422.710402,23.815,-1303.8827533391,-1310.630357616,-1317.148293599,-1222.472873224 -gdb_23623,c1coc(cc1=O)F,4.06246,1.85262,1.27237,3.2703,55.15,-0.2454,-0.0422,0.2032,833.1428,0.072606,-442.545613,-442.53967,-442.538726,-442.575884,22.239,-1231.8290324141,-1237.876964156,-1243.802531643,-1157.07012019 -gdb_23624,c1c(=O)ncoc1F,4.26558,1.87499,1.30247,3.8483,50.92,-0.2656,-0.0543,0.2113,803.3503,0.060739,-458.603589,-458.597729,-458.596784,-458.63397,21.268,-1119.6053228541,-1124.8161575901,-1130.148101563,-1051.292810587 -gdb_23625,FC1=NC(=N)C=CN1,3.88414,1.97094,1.30748,5.369,60.58,-0.2215,-0.0224,0.1991,832.6137,0.085898,-418.847108,-418.840846,-418.839902,-418.877634,23.588,-1247.873810035,-1254.609491641,-1261.128055133,-1166.177158307 -gdb_23626,FC1=NC(=N)C=CO1,4.0159,1.99111,1.33113,2.8942,56.13,-0.252,-0.0388,0.2132,809.2827,0.073504,-438.713803,-438.707889,-438.706945,-438.744113,21.959,-1176.494661285,-1182.560163279,-1188.485730766,-1101.400031746 -gdb_23627,FC1=NC(=N)N=CN1,4.11553,1.98162,1.33758,6.4715,56.19,-0.2436,-0.0415,0.2021,803.8958,0.074036,-434.899072,-434.892905,-434.891961,-434.929885,22.476,-1131.877516367,-1137.783631075,-1143.709198562,-1056.738333689 -gdb_23628,FC1=NC(=N)N=CO1,4.25487,2.0025,1.36165,4.0707,51.9,-0.274,-0.0575,0.2165,781.1573,0.061611,-454.767921,-454.762103,-454.761159,-454.798376,20.962,-1061.850022003,-1067.086584608,-1072.41915609,-993.223755236 -gdb_23629,c1coc(nc1=O)F,4.06998,1.98402,1.33382,4.7406,50.51,-0.2677,-0.0559,0.2118,791.2608,0.061007,-458.608473,-458.60266,-458.601716,-458.638804,21.092,-1122.67007681,-1127.910404469,-1133.242975951,-1054.326189093 -gdb_23630,c1nc(=O)nc(o1)F,4.26946,2.00741,1.36542,4.7063,46.29,-0.2883,-0.0704,0.2179,762.5277,0.049066,-474.664497,-474.658737,-474.657793,-474.695145,20.133,-1009.221469682,-1013.605875065,-1018.345450542,-947.453876285 -gdb_23631,FC1=CC(=N)NC=N1,4.08681,1.8661,1.28112,3.986,61,-0.2228,-0.044,0.1788,844.6179,0.086105,-418.849168,-418.843123,-418.842179,-418.87944,23.107,-1249.166478575,-1256.038329634,-1262.556893126,-1167.310439561 -gdb_23632,FC1=CC(=N)OC=C1,3.98517,1.84556,1.2614,3.169,61.77,-0.2207,-0.0486,0.1721,855.3169,0.084318,-422.655017,-422.64884,-422.647895,-422.685456,23.58,-1288.210088555,-1294.999735935,-1301.517671918,-1206.81903371 -gdb_23633,FC1=CC(=N)OC=N1,4.21865,1.87574,1.29842,1.9007,57.1,-0.2433,-0.0629,0.1804,822.4559,0.072968,-438.717814,-438.711837,-438.710893,-438.748151,22.264,-1179.011599884,-1185.037568811,-1190.963136298,-1103.933913088 -gdb_23634,c1c[nH]c(=O)cc1F,3.92282,1.83561,1.25047,4.0736,60.02,-0.2253,-0.0397,0.1857,856.0527,0.08545,-422.696977,-422.690931,-422.689987,-422.727227,23.273,-1314.5403661951,-1321.412217254,-1327.930780746,-1233.0307121491 -gdb_23635,c1c(=O)[nH]cnc1F,4.14901,1.86662,1.28742,2.8495,55.34,-0.2516,-0.0532,0.1983,822.6585,0.074157,-438.757706,-438.751875,-438.750931,-438.787861,21.851,-1204.044188912,-1210.161774153,-1216.08734164,-1128.8522954781 -gdb_23636,c1coc(=O)cc1F,4.00691,1.85257,1.26685,3.829,56.25,-0.247,-0.0603,0.1867,834.715,0.07222,-442.560089,-442.554095,-442.553151,-442.590405,22.518,-1240.9128526981,-1246.9287814811,-1252.854348968,-1166.182178379 -gdb_23637,c1c(ncoc1=O)F,4.23243,1.88487,1.3041,1.7071,51.68,-0.2729,-0.0746,0.1984,802.0569,0.06081,-458.622291,-458.616467,-458.615522,-458.65254,21.28,-1131.3409961721,-1136.574421232,-1141.906365205,-1062.945652717 -gdb_23638,FC1=NC(=N)NC=C1,3.88792,1.97484,1.30962,4.2705,60.91,-0.2187,-0.0486,0.1701,830.8239,0.086211,-418.855207,-418.849123,-418.848179,-418.885595,23.157,-1252.956005426,-1259.803383634,-1266.321947126,-1171.172757456 -gdb_23639,FC1=NC(=N)NC=N1,4.11146,2.00662,1.34848,3.4093,55.71,-0.2468,-0.0614,0.1855,798.2902,0.074973,-434.915822,-434.909969,-434.909025,-434.946077,21.671,-1142.388292117,-1148.491444651,-1154.417012138,-1066.898959417 -gdb_23640,FC1=NC(=N)OC=C1,3.98339,1.98153,1.32327,5.0086,57.01,-0.2466,-0.067,0.1795,812.1297,0.072653,-438.714111,-438.70806,-438.707116,-438.744677,22.446,-1176.687934057,-1182.667467318,-1188.593034805,-1101.753946822 -gdb_23641,FC1=NC(=N)OC=N1,4.2037,2.01525,1.36221,3.8726,52.13,-0.2736,-0.0813,0.1923,780.2996,0.061265,-454.775252,-454.76939,-454.768445,-454.805695,21.172,-1066.450290482,-1071.659242691,-1076.991186664,-997.816493607 -gdb_23642,c1c[nH]c(=O)nc1F,3.93092,1.97423,1.3142,6.016,55.34,-0.2511,-0.0578,0.1933,811.7922,0.073943,-438.757157,-438.751263,-438.750319,-438.787422,22.048,-1203.699686471,-1209.777738645,-1215.703306132,-1128.576819027 -gdb_23643,c1[nH]c(=O)nc(n1)F,4.14905,2.00795,1.35311,4.9839,50.42,-0.2841,-0.0717,0.2124,779.5238,0.062567,-454.816162,-454.810464,-454.80952,-454.846346,20.679,-1092.121683672,-1097.433547357,-1102.766118839,-1023.325361966 -gdb_23644,c1coc(=O)nc1F,4.00584,1.99226,1.33053,5.2414,51.59,-0.2773,-0.0787,0.1986,791.7144,0.060537,-458.619586,-458.613697,-458.612752,-458.650026,21.428,-1129.6435843271,-1134.836221302,-1140.168165275,-1061.368095091 -gdb_23645,c1nc(nc(=O)o1)F,4.21797,2.02779,1.36944,3.3672,46.87,-0.3115,-0.0934,0.2181,760.292,0.049085,-474.680042,-474.674305,-474.67336,-474.710405,20.246,-1018.976097087,-1023.374935177,-1028.113883145,-957.029663625 -gdb_23646,Cc1cccc(c1)F,3.66283,1.76422,1.19956,1.4813,70.78,-0.238,-0.0067,0.2314,949.9891,0.119424,-370.705773,-370.698796,-370.697852,-370.737591,26.206,-1604.9973395521,-1613.9518929821,-1622.249444489,-1504.9793075511 -gdb_23647,Cc1cccc(n1)F,3.63412,1.90774,1.26074,2.7632,66.68,-0.2501,-0.028,0.2222,901.8677,0.107962,-386.763952,-386.757222,-386.756277,-386.795206,25.034,-1492.9010143191,-1501.1213822191,-1508.825310212,-1398.9064412091 -gdb_23648,Cc1ccnc(c1)F,3.88612,1.78508,1.23253,3.482,66.18,-0.2554,-0.0253,0.2301,916.5547,0.107978,-386.762176,-386.755341,-386.754397,-386.794262,24.979,-1491.7865583351,-1499.94103779,-1507.645593292,-1398.314072713 -gdb_23649,Cc1ccnc(n1)F,3.8413,1.93409,1.29667,3.7198,61.85,-0.2639,-0.048,0.2159,868.8642,0.096395,-402.818302,-402.811682,-402.810738,-402.849736,23.859,-1378.4019571251,-1385.8021707621,-1392.913730259,-1290.897709602 -gdb_23650,Cc1cc(cnc1)F,3.77901,1.78569,1.22185,2.3185,66.71,-0.2515,-0.0303,0.2211,921.6132,0.107942,-386.75135,-386.744562,-386.743618,-386.782744,25.073,-1484.993145901,-1493.177118279,-1500.8816737811,-1391.086424051 -gdb_23651,Cc1cncc(n1)F,3.73569,1.93004,1.28265,1.5476,63.02,-0.2623,-0.0546,0.2077,875.0608,0.096094,-402.806329,-402.799721,-402.798777,-402.837486,24.075,-1370.888791868,-1378.296535613,-1385.40809511,-1283.2107243521 -gdb_23652,Cc1cc(ccn1)F,3.89664,1.77305,1.2278,0.577,66.57,-0.2576,-0.0172,0.2403,917.385,0.107841,-386.75682,-386.75001,-386.749065,-386.788436,25.104,-1488.425620131,-1496.595787311,-1504.299715304,-1394.658205279 -gdb_23653,Cc1nccc(n1)F,3.84549,1.92156,1.2915,1.3517,62.06,-0.2627,-0.0395,0.2232,869.8139,0.096202,-402.817019,-402.810357,-402.809413,-402.848533,24.026,-1377.5968630781,-1384.9707213371,-1392.082280834,-1290.142816275 -gdb_23654,Cc1cc(ncn1)F,4.12903,1.8013,1.26394,2.4483,61.76,-0.2668,-0.0367,0.23,883.5096,0.096399,-402.816226,-402.809601,-402.808657,-402.847557,23.936,-1377.099248441,-1384.496324533,-1391.60788403,-1289.530367491 -gdb_23655,Cc1ncnc(n1)F,4.06891,1.95087,1.32943,1.7946,57.07,-0.2838,-0.0597,0.2241,837.1656,0.084638,-418.874186,-418.867593,-418.866649,-418.906518,22.857,-1264.865498737,-1271.393474864,-1277.912038356,-1184.302128263 -gdb_23656,c1cnc(cc1N)F,3.9559,1.82196,1.24838,4.7609,63.5,-0.2336,-0.0086,0.225,878.7994,0.097535,-402.81654,-402.810182,-402.809238,-402.846848,24.888,-1377.296286267,-1384.860907262,-1391.972466759,-1289.08546361 -gdb_23657,c1cc(cc(c1)F)N,3.73583,1.7933,1.21295,2.5205,68.15,-0.2065,0.0048,0.2113,913.5594,0.108812,-386.757035,-386.750478,-386.749534,-386.787461,26.128,-1488.560534566,-1496.889461523,-1504.594017025,-1394.046384004 -gdb_23658,c1cc(nc(c1)F)N,3.70661,1.94967,1.27869,3.1363,64.25,-0.2158,-0.0129,0.203,864.2994,0.097508,-402.821967,-402.815645,-402.814701,-402.852242,24.851,-1380.70177761,-1388.2889889291,-1395.400548426,-1292.470247156 -gdb_23659,c1c(cncc1F)N,3.85207,1.81724,1.23601,3.4371,64.34,-0.2188,-0.0196,0.1992,885.1596,0.097218,-402.802117,-402.795701,-402.794756,-402.832486,25.01,-1368.24572396,-1375.773949433,-1382.884881421,-1280.073179352 -gdb_23660,c1c(nc(cn1)F)N,3.80728,1.97592,1.30171,2.9481,60.84,-0.228,-0.0396,0.1884,837.2537,0.085551,-418.864251,-418.858015,-418.857071,-418.894508,23.964,-1258.631196822,-1265.3831936621,-1271.901757154,-1176.765745173 -gdb_23661,c1cnc(nc1N)F,3.91927,1.982,1.31683,4.9146,59.24,-0.2432,-0.025,0.2182,830.3334,0.086024,-418.880429,-418.874174,-418.87323,-418.910734,23.778,-1268.783037424,-1275.523111593,-1282.041675085,-1186.947706207 -gdb_23662,c1cnc(cc1F)N,3.98079,1.80975,1.2452,1.6172,64.09,-0.2201,-0.0101,0.21,879.1442,0.09746,-402.814884,-402.80854,-402.807596,-402.845188,24.882,-1376.257131363,-1383.830537484,-1390.942096981,-1288.04379867 -gdb_23663,c1cnc(nc1F)N,3.94744,1.96634,1.31298,1.4198,59.6,-0.2338,-0.0258,0.208,830.7513,0.085959,-418.881269,-418.875003,-418.874058,-418.911587,23.849,-1269.310144984,-1276.043316554,-1282.561252537,-1187.482971384 -gdb_23664,c1c(ncnc1F)N,4.22339,1.84228,1.28328,3.9676,59.19,-0.2452,-0.02,0.2253,844.371,0.086018,-418.87764,-418.871377,-418.870433,-418.907952,23.827,-1267.032914823,-1273.76796892,-1280.286532412,-1185.201976169 -gdb_23665,c1nc(nc(n1)F)N,4.17823,2.00134,1.35318,3.5127,54.44,-0.265,-0.037,0.228,797.3157,0.074454,-434.942747,-434.936448,-434.935504,-434.973364,22.708,-1159.283971942,-1165.107255462,-1171.032822949,-1084.0217975 -gdb_23666,c1cc(cc(c1)F)O,3.76667,1.79612,1.21619,0.8274,63.28,-0.2259,-0.0029,0.223,891.4583,0.096489,-406.634605,-406.628349,-406.627405,-406.664857,24.718,-1424.0055461911,-1431.6348006131,-1438.74636011,-1336.1197731961 -gdb_23667,c1cc(cc(c1)F)F,3.75976,1.76268,1.20006,1.2548,59.14,-0.2475,-0.0136,0.2339,874.174,0.084066,-430.657847,-430.651945,-430.651,-430.687955,23.027,-1342.0302804671,-1348.9931203311,-1355.511056314,-1260.8268508131 -gdb_23668,c1c(cncc1F)O,3.88094,1.82031,1.23911,2.8841,59.55,-0.2388,-0.0282,0.2107,863.545,0.084869,-422.678225,-422.672105,-422.671161,-422.708427,23.601,-1302.773317427,-1309.59873282,-1316.117296312,-1221.233542949 -gdb_23669,c1c(cncc1F)F,3.87109,1.78643,1.22234,1.0083,55.31,-0.261,-0.0399,0.2211,846.3857,0.07252,-446.700606,-446.694853,-446.693908,-446.730653,21.873,-1220.257766454,-1226.4249249061,-1232.349864884,-1145.3934327181 -gdb_23670,c1cnc(cc1O)F,3.98638,1.82482,1.25179,3.0751,58.8,-0.2572,-0.0187,0.2385,857.2273,0.085298,-422.692506,-422.686495,-422.685551,-422.722632,23.274,-1311.734773456,-1318.62858733,-1325.147150822,-1230.147308294 -gdb_23671,c1cnc(cc1F)O,4.02734,1.81765,1.2524,0.7288,59.17,-0.2444,-0.021,0.2234,856.3824,0.085481,-422.696556,-422.690613,-422.689669,-422.726638,23.08,-1314.276184906,-1321.212669392,-1327.731232884,-1232.661109348 -gdb_23672,c1cnc(cc1F)F,3.98125,1.78868,1.23419,1.9115,54.8,-0.2704,-0.0322,0.2383,840.3595,0.072729,-446.713423,-446.707709,-446.706765,-446.743449,21.727,-1228.300549307,-1234.4921806101,-1240.417748097,-1153.423037882 -gdb_23673,c1c(ncnc1F)O,4.27133,1.84926,1.29053,2.0283,54.47,-0.2746,-0.034,0.2406,822.4183,0.074169,-438.75686,-438.751104,-438.75016,-438.786867,21.764,-1203.513316298,-1209.677964714,-1215.603532201,-1128.228551532 -gdb_23674,c1c(ncnc1F)F,4.22771,1.81684,1.27074,0.9724,50.29,-0.2919,-0.0473,0.2447,806.7834,0.061327,-462.771586,-462.766039,-462.765095,-462.801548,20.489,-1116.1941839301,-1121.601428983,-1126.934000465,-1047.6538858961 -gdb_23675,c1cc(nc(c1)F)O,3.73391,1.95935,1.28504,1.5287,59.28,-0.2375,-0.0238,0.2137,841.885,0.085529,-422.703019,-422.697096,-422.696152,-422.733075,23.039,-1318.331775573,-1325.280810239,-1331.799373731,-1236.700384781 -gdb_23676,c1cc(nc(c1)F)F,3.76214,1.90712,1.26557,3.3585,54.92,-0.26,-0.0357,0.2243,827.2788,0.072805,-446.720144,-446.714459,-446.713515,-446.75014,21.651,-1232.5180372961,-1238.7278663601,-1244.653433847,-1157.6217006011 -gdb_23677,c1c(nc(cn1)F)O,3.83161,1.9858,1.30794,1.0391,55.9,-0.2513,-0.0519,0.1994,815.4447,0.073578,-438.743488,-438.737677,-438.736733,-438.773508,22.093,-1195.12226595,-1201.2524013711,-1207.177968858,-1119.845658801 -gdb_23678,c1c(nc(cn1)F)F,3.85736,1.93368,1.28801,1.1173,51.49,-0.2747,-0.0651,0.2096,800.8427,0.060907,-462.759686,-462.754119,-462.753175,-462.789643,20.673,-1108.72682683,-1114.1215217031,-1119.454093185,-1040.183391251 -gdb_23679,c1cnc(nc1O)F,3.94616,1.99133,1.32347,2.5468,54.52,-0.2693,-0.0392,0.2301,808.5883,0.074216,-438.759329,-438.753602,-438.752658,-438.78931,21.676,-1205.062636019,-1211.245482196,-1217.171049683,-1129.761556019 -gdb_23680,c1cnc(nc1F)O,4.02136,1.96347,1.31931,2.7408,54.62,-0.2647,-0.0406,0.2241,810.5374,0.074182,-438.75726,-438.751526,-438.750582,-438.78725,21.713,-1203.764319898,-1209.942773512,-1215.868340999,-1128.468887479 -gdb_23681,c1cnc(nc1F)F,3.97905,1.9356,1.30217,3.0388,50.35,-0.2873,-0.0537,0.2336,794.454,0.061369,-462.773897,-462.768376,-462.767432,-462.803836,20.406,-1117.644357229,-1123.067917516,-1128.400488998,-1049.089626488 -gdb_23682,c1nc(nc(n1)F)O,4.1808,2.01692,1.36056,1.0952,49.74,-0.295,-0.0555,0.2396,776.6782,0.06283,-454.815631,-454.810069,-454.809125,-454.845564,20.415,-1091.788476393,-1097.185681302,-1102.518252784,-1022.834649928 -gdb_23683,c1nc(nc(n1)F)F,4.21676,1.96615,1.34092,1.1925,45.68,-0.3091,-0.0704,0.2387,762.0786,0.049929,-478.83006,-478.824692,-478.823748,-478.859952,19.19,-1004.282973852,-1008.9133627631,-1013.65293824,-942.076124155 -gdb_23684,FC1=CC=CC(=N)O1,3.67664,2.02946,1.30765,2.5127,62.33,-0.2183,-0.0475,0.1708,835.1142,0.08438,-422.658546,-422.652396,-422.651451,-422.688968,23.447,-1290.4245678161,-1297.2311579391,-1303.749093922,-1209.0228453181 -gdb_23685,c1cc(=O)[nH]c(c1)F,3.71784,1.9386,1.2742,3.1807,60.33,-0.2222,-0.0391,0.183,845.5908,0.085295,-422.69612,-422.690067,-422.689123,-422.726373,23.291,-1314.0025909821,-1320.8700494781,-1327.38861297,-1232.4948194631 -gdb_23686,c1cc(=O)oc(c1)F,3.73764,2.0143,1.3089,4.0865,57.01,-0.2407,-0.0616,0.1791,818.0648,0.072162,-442.563622,-442.557619,-442.556675,-442.593941,22.502,-1243.1298419951,-1249.1401231971,-1255.065690684,-1168.401050203 -gdb_23687,FC1=CC=NC(=N)N1,3.89785,1.96145,1.30484,3.0707,61.53,-0.2172,-0.0485,0.1687,832.5779,0.085823,-418.845745,-418.839613,-418.838669,-418.876196,23.271,-1247.018515268,-1253.835773044,-1260.354336536,-1165.274800365 -gdb_23688,FC1=CC=NC(=N)O1,3.88138,2.03261,1.33401,3.6891,58.06,-0.2428,-0.0678,0.1751,807.0827,0.072302,-438.709267,-438.703154,-438.702209,-438.739902,22.581,-1173.648280461,-1179.588908164,-1185.513848142,-1098.757591347 -gdb_23689,c1cnc(=O)oc1F,3.9535,2.00884,1.33202,4.5784,52.82,-0.2691,-0.0814,0.1876,792.1027,0.05994,-458.615665,-458.609576,-458.608632,-458.646267,21.896,-1127.183121538,-1132.2502567131,-1137.582828195,-1059.00928876 -gdb_23690,FC1=CN=CC(=N)N1,3.7709,1.976,1.29658,0.9904,62.61,-0.2138,-0.0546,0.1592,837.1207,0.085545,-418.832387,-418.826249,-418.825305,-418.862742,23.463,-1238.636250046,-1245.4497427681,-1251.96830626,-1156.832294279 -gdb_23691,FC1=CN=CC(=N)O1,3.75963,2.06126,1.33134,1.4725,58.61,-0.2373,-0.0726,0.1647,808.338,0.072473,-438.698536,-438.692499,-438.691555,-438.728947,22.465,-1166.914481382,-1172.902799769,-1178.828367256,-1091.883230252 -gdb_23692,c1c(=O)[nH]c(cn1)F,3.80836,1.96701,1.29708,2.7364,56.98,-0.2381,-0.0643,0.1737,818.8727,0.073353,-438.73507,-438.729135,-438.728191,-438.765278,22.342,-1189.839895188,-1195.892219493,-1201.81778698,-1114.681259731 -gdb_23693,c1c(=O)oc(cn1)F,3.81529,2.0519,1.3343,2.2027,53.64,-0.2582,-0.0889,0.1693,790.8106,0.060201,-458.600639,-458.594766,-458.593821,-458.630915,21.528,-1117.754171304,-1122.956848423,-1128.288792396,-1049.375770592 -gdb_23694,FC1=NC=CC(=N)N1,3.89155,1.96171,1.30425,1.6329,60.66,-0.2273,-0.0386,0.1888,833.6358,0.08609,-418.850888,-418.844832,-418.843888,-418.881167,23.127,-1250.245794055,-1257.110742515,-1263.629306007,-1168.394147604 -gdb_23695,FC1=NC=CC(=N)O1,3.86477,2.06305,1.34505,0.4995,56.98,-0.2474,-0.0589,0.1884,803.0993,0.07307,-438.720434,-438.714471,-438.713527,-438.750765,22.157,-1180.655673464,-1186.690427517,-1192.615995004,-1105.574221614 -gdb_23696,c1cnc([nH]c1=O)F,3.91842,1.97036,1.31109,1.0023,55.08,-0.2541,-0.0506,0.2035,812.7551,0.074087,-438.758027,-438.752181,-438.751237,-438.788183,21.909,-1204.2456193011,-1210.3537919071,-1216.279359394,-1129.054353376 -gdb_23697,c1cnc(oc1=O)F,3.93181,2.04814,1.34665,2.3958,51.72,-0.2737,-0.0744,0.1994,786.0268,0.060836,-458.623936,-458.618107,-458.617163,-458.654188,21.23,-1132.3732484771,-1137.6035359921,-1142.936107474,-1063.979787549 -gdb_23698,FC1=NC=NC(=N)N1,4.1106,1.99608,1.34363,1.1888,55.87,-0.2483,-0.0586,0.1897,799.9234,0.074698,-434.912058,-434.906151,-434.905206,-434.942376,21.837,-1140.026348241,-1146.095615289,-1152.020555267,-1064.576548608 -gdb_23699,FC1=NC=NC(=N)O1,4.0849,2.07066,1.37411,1.806,52.55,-0.2755,-0.0795,0.196,774.9776,0.061082,-454.773734,-454.767816,-454.766872,-454.804256,21.254,-1065.49773182,-1070.671543525,-1076.004115007,-996.913508156 -gdb_23700,FC1=NC=NC(=O)O1,4.03153,1.60803,1.19677,2.664,49.14,-0.2974,-0.0925,0.2049,867.0009,0.04765,-474.686144,-474.679187,-474.678243,-474.719004,22.411,-1022.805157005,-1026.438434115,-1031.178009592,-962.425613516 -gdb_23701,Cc1ccc(cc1)F,5.54231,1.42993,1.14475,1.6026,70.83,-0.2327,-0.0069,0.2258,986.4204,0.119338,-370.705172,-370.698123,-370.697179,-370.737726,26.218,-1604.6202066431,-1613.5295794251,-1621.827130932,-1505.0640212661 -gdb_23702,Cc1ccc(nc1)F,5.72655,1.48039,1.18494,3.318,66.47,-0.2491,-0.0297,0.2194,947.5613,0.108085,-386.76071,-386.753954,-386.75301,-386.792042,24.96,-1490.866630141,-1499.0706828071,-1506.7752383091,-1396.921002733 -gdb_23703,Cc1cnc(cn1)F,5.89515,1.52518,1.22084,1.7943,62.96,-0.2623,-0.0557,0.2066,911.5621,0.096076,-402.80538,-402.798752,-402.797808,-402.836621,24.076,-1370.293285827,-1377.688479392,-1384.800038889,-1282.667929067 -gdb_23704,Cc1cnc(nc1)F,5.9321,1.5292,1.22508,3.9833,61.8,-0.2638,-0.0505,0.2132,910.7042,0.096378,-402.813808,-402.807059,-402.806115,-402.846798,23.846,-1375.581931679,-1382.901196655,-1390.012756152,-1289.05408816 -gdb_23705,Cc1ccc(cn1)F,5.69109,1.47698,1.18119,1.8387,66.87,-0.2474,-0.0298,0.2176,948.3802,0.107754,-386.753116,-386.746287,-386.745342,-386.784752,25.149,-1486.101326795,-1494.259571304,-1501.963499297,-1392.3464621231 -gdb_23706,Cc1ncc(cn1)F,5.87684,1.52075,1.21719,0.3389,62.51,-0.252,-0.0484,0.2036,912.2326,0.095849,-402.802895,-402.796121,-402.795177,-402.835041,24.233,-1368.733925962,-1376.0375032131,-1383.14906271,-1281.676464847 -gdb_23707,Cc1cnc(cn1)F,5.89515,1.52518,1.22084,1.7943,62.96,-0.2623,-0.0557,0.2066,911.5635,0.096076,-402.80538,-402.798752,-402.797808,-402.836621,24.076,-1370.293285827,-1377.688479392,-1384.800038889,-1282.667929067 -gdb_23708,c1cc(ccc1N)F,5.62408,1.44887,1.15342,2.7119,68.11,-0.1994,-0.0039,0.1955,950.0397,0.108737,-386.754361,-386.747754,-386.74681,-386.784852,26.102,-1486.8825755,-1495.180127007,-1502.884682509,-1392.409213023 -gdb_23709,c1cc(ncc1N)F,5.81813,1.50079,1.19445,4.1883,63.97,-0.2135,-0.0259,0.1876,911.5025,0.097284,-402.809186,-402.802757,-402.801813,-402.839599,24.889,-1372.681585081,-1380.201652937,-1387.313212434,-1284.536650869 -gdb_23710,c1c(ncc(n1)F)N,5.98716,1.55336,1.23451,3.1182,60.69,-0.2243,-0.0485,0.1758,873.6521,0.085514,-418.860531,-418.8543,-418.853356,-418.890806,23.901,-1256.296863342,-1263.051997727,-1269.570561219,-1174.442706855 -gdb_23711,c1c(cnc(n1)F)N,6.02901,1.55188,1.23561,4.9987,59.61,-0.2294,-0.0472,0.1822,874.7728,0.085622,-418.861774,-418.855478,-418.854534,-418.892159,23.798,-1257.076857029,-1263.791203329,-1270.309766821,-1175.291726532 -gdb_23712,c1cc(ncc1F)N,5.77148,1.50387,1.1942,2.5861,64.34,-0.2114,-0.0232,0.1882,909.9919,0.097355,-402.809032,-402.802666,-402.801722,-402.839351,24.895,-1372.584948695,-1380.144549618,-1387.256109115,-1284.381028637 -gdb_23713,c1c(cnc(n1)N)F,5.94627,1.55732,1.2348,1.3176,60.01,-0.2254,-0.0409,0.1845,871.6502,0.085723,-418.864381,-418.858122,-418.857178,-418.894669,23.955,-1258.712772992,-1265.450337125,-1271.968900617,-1176.866774122 -gdb_23714,c1cc(ccc1O)F,5.6594,1.45512,1.15751,1.8824,63.32,-0.2174,-0.0109,0.2065,925.6002,0.096324,-406.632582,-406.626269,-406.625325,-406.66287,24.819,-1422.7360954841,-1430.329581893,-1437.44114139,-1334.8729128131 -gdb_23715,c1cc(ccc1F)F,5.67875,1.42772,1.14089,0,59.16,-0.2396,-0.0203,0.2192,905.9268,0.084008,-430.656668,-430.650749,-430.649804,-430.686779,23.041,-1341.2904473561,-1348.2426195671,-1354.76055555,-1260.0889002291 -gdb_23716,c1cc(ncc1O)F,5.85493,1.5072,1.19864,4.054,59.3,-0.2327,-0.0336,0.1991,887.6782,0.084836,-422.6859,-422.679748,-422.678804,-422.716127,23.625,-1307.589449002,-1314.394784107,-1320.913347599,-1226.065362249 -gdb_23717,c1cc(ncc1F)O,5.81585,1.51347,1.20095,0.5959,59.45,-0.2326,-0.033,0.1996,885.016,0.085318,-422.691216,-422.685236,-422.684292,-422.721305,23.195,-1310.925286846,-1317.838553499,-1324.357116991,-1229.314603851 -gdb_23718,c1cc(ncc1F)F,5.87275,1.4784,1.18108,2.216,55.08,-0.2567,-0.0437,0.213,868.277,0.072602,-446.709135,-446.703401,-446.702457,-446.739158,21.795,-1225.609790715,-1231.788871838,-1237.714439325,-1150.730396763 -gdb_23719,c1c(ncc(n1)F)O,6.03645,1.56275,1.24138,1.9966,55.86,-0.247,-0.0592,0.1878,849.3959,0.073455,-438.740947,-438.73511,-438.734166,-438.770982,22.183,-1193.527765581,-1199.6415857681,-1205.567153255,-1118.260571067 -gdb_23720,c1c(ncc(n1)F)F,6.08537,1.52794,1.22129,0,51.45,-0.2722,-0.0708,0.2015,832.3715,0.060824,-462.757974,-462.752396,-462.751452,-462.787936,20.724,-1107.652531422,-1113.040323696,-1118.372895178,-1039.112233388 -gdb_23721,c1c(cnc(n1)F)O,6.0671,1.55896,1.24027,3.9423,54.93,-0.2523,-0.0556,0.1967,851.1319,0.073255,-438.737735,-438.731754,-438.73081,-438.767897,22.438,-1191.512206673,-1197.535665564,-1203.461233051,-1116.324705802 -gdb_23722,c1c(cnc(n1)O)F,6.01545,1.56246,1.2403,1.561,55.02,-0.2535,-0.0544,0.1991,849.1874,0.073761,-438.741151,-438.735329,-438.734384,-438.771199,22.026,-1193.655777417,-1199.779010239,-1205.703950217,-1118.3967405201 -gdb_23723,c1c(cnc(n1)F)F,6.08199,1.52858,1.22156,2.2765,50.76,-0.2763,-0.0665,0.2098,832.2418,0.061003,-462.759068,-462.753481,-462.752537,-462.789048,20.654,-1108.339026268,-1113.7211709611,-1119.053742443,-1039.810023396 -gdb_23724,FC1=CNC(=N)C=N1,5.78536,1.56653,1.23273,1.6529,62.86,-0.2063,-0.0667,0.1396,871.5409,0.08554,-418.830987,-418.824836,-418.823892,-418.861364,23.529,-1237.757737446,-1244.563072551,-1251.081636043,-1155.967586877 -gdb_23725,FC1=CNC(=N)N=C1,5.74216,1.56438,1.22944,2.9856,61.88,-0.209,-0.0626,0.1464,872.1918,0.085662,-418.832567,-418.826356,-418.825412,-418.863124,23.5,-1238.749201666,-1245.516886231,-1252.035449723,-1157.072002717 -gdb_23726,c1cc(=O)[nH]cc1F,5.64755,1.51558,1.19491,2.7441,60.5,-0.2174,-0.0501,0.1673,886.4996,0.085296,-422.687683,-422.681603,-422.680659,-422.717948,23.378,-1308.708297549,-1315.558813302,-1322.077376794,-1227.208056138 -gdb_23727,c1c(ncc(=O)[nH]1)F,5.83892,1.56771,1.23588,3.1688,57.11,-0.2316,-0.0755,0.1561,850.4044,0.073428,-438.734676,-438.728756,-438.727812,-438.764861,22.343,-1189.592656642,-1195.654393582,-1201.579961069,-1114.419588478 -gdb_23728,c1c(cnc(=O)[nH]1)F,5.81857,1.56227,1.23159,4.7398,56.22,-0.2387,-0.0716,0.1671,852.1059,0.073433,-438.734862,-438.728878,-438.727934,-438.76522,22.351,-1189.709373316,-1195.73094968,-1201.656517167,-1114.644864209 -gdb_23729,FC1=COC(=N)C=C1,5.60268,1.55379,1.21644,1.7906,62.18,-0.2171,-0.0583,0.1588,880.9976,0.084211,-422.64568,-422.639473,-422.638528,-422.676146,23.661,-1282.3510370221,-1289.121859132,-1295.639795115,-1200.97692492 -gdb_23730,FC1=COC(=N)C=N1,5.78307,1.60811,1.25823,1.9234,58.5,-0.2339,-0.0838,0.1502,844.8743,0.072406,-438.693486,-438.687441,-438.686497,-438.72391,22.577,-1163.7455609321,-1169.728859247,-1175.654426734,-1088.722467419 -gdb_23731,FC1=COC(=N)N=C1,5.78569,1.59929,1.25295,2.9085,57.73,-0.2368,-0.082,0.1548,847.2356,0.07244,-438.692145,-438.686006,-438.685062,-438.722977,22.584,-1162.904071363,-1168.828383832,-1174.753951319,-1088.137001522 -gdb_23732,c1cc(=O)occ1F,5.68505,1.55054,1.21827,3.1891,56.7,-0.24,-0.0717,0.1683,861.3201,0.072064,-442.549352,-442.543333,-442.542389,-442.579677,22.615,-1234.1752885651,-1240.175529623,-1246.10109711,-1159.450261827 -gdb_23733,c1c(=O)occ(n1)F,5.87607,1.60403,1.26006,1.7159,53.31,-0.256,-0.0994,0.1566,825.7037,0.060185,-458.594439,-458.588582,-458.587638,-458.624703,21.573,-1113.8636155041,-1119.076332767,-1124.4089042491,-1045.477684684 -gdb_23734,c1c(coc(=O)n1)F,5.85266,1.59454,1.25313,4.2055,52.47,-0.2643,-0.0938,0.1705,829.0152,0.059985,-458.595735,-458.589749,-458.588804,-458.626329,21.767,-1114.676867168,-1119.80863577,-1125.140579743,-1046.498014318 -gdb_23735,Cc1ccccc1F,3.26333,2.18145,1.31805,1.0278,70.63,-0.2363,-0.0028,0.2335,881.8796,0.119688,-370.706479,-370.699627,-370.698682,-370.737528,26.108,-1605.4403609061,-1614.4733529611,-1622.770276959,-1504.9397744841 -gdb_23736,Cc1cccnc1F,3.3207,2.27528,1.36148,2.9467,66.32,-0.2499,-0.0251,0.2248,847.1832,0.108319,-386.762025,-386.755372,-386.754428,-386.792938,24.858,-1491.691804476,-1499.9604905691,-1507.665046071,-1397.4832507971 -gdb_23737,Cc1ccncc1F,3.32962,2.2086,1.33876,2.3412,66.28,-0.2538,-0.0257,0.2281,855.2033,0.108144,-386.752809,-386.746076,-386.745132,-386.783901,24.968,-1485.9086815321,-1494.1271669051,-1501.831722407,-1391.8124519641 -gdb_23738,Cc1cnccc1F,3.31435,2.21519,1.33872,1.2461,66.25,-0.2578,-0.0172,0.2406,854.7008,0.108266,-386.754998,-386.748303,-386.747358,-386.785961,24.918,-1487.282298733,-1495.5246294481,-1503.228557441,-1393.105120504 -gdb_23739,Cc1cncnc1F,3.36831,2.31247,1.38283,2.3275,61.63,-0.266,-0.0378,0.2282,820.8051,0.096767,-402.813357,-402.80682,-402.805876,-402.844235,23.793,-1375.29892512,-1382.7512220041,-1389.862781501,-1287.4457825931 -gdb_23740,Cc1c(cccn1)F,3.27315,2.28017,1.35517,1.3737,66.83,-0.2485,-0.0253,0.2232,848.7611,0.107901,-386.754771,-386.748023,-386.747079,-386.785906,25.098,-1487.13985419,-1495.348926928,-1503.05348243,-1393.0706075091 -gdb_23741,Cc1c(nccn1)F,3.31861,2.38,1.39795,1.0615,62.89,-0.2625,-0.0511,0.2114,815.7,0.096235,-402.80713,-402.800572,-402.799627,-402.838083,23.997,-1371.391426577,-1378.830545772,-1385.94147776,-1283.585347225 -gdb_23742,Cc1c(cncn1)F,3.3342,2.31046,1.37632,1.439,62.12,-0.2551,-0.0445,0.2106,822.7224,0.096222,-402.803939,-402.797267,-402.796323,-402.835209,24.084,-1369.389045358,-1376.756628527,-1383.868188024,-1281.781886359 -gdb_23743,c1ccc(c(c1)N)F,3.32871,2.21896,1.33312,1.5553,68.05,-0.204,0.0048,0.2088,850.8177,0.10894,-386.755728,-386.749183,-386.748238,-386.786086,26.018,-1487.740380303,-1496.0768373681,-1503.780765361,-1393.1835591291 -gdb_23744,c1cc(c(nc1)F)N,3.39004,2.31678,1.3779,3.452,64.09,-0.2155,-0.017,0.1985,816.0458,0.097551,-402.811618,-402.805268,-402.804324,-402.84188,24.787,-1374.207686969,-1381.777328036,-1388.888887533,-1285.967998898 -gdb_23745,c1cncc(c1N)F,3.40014,2.25063,1.35548,3.5215,63.64,-0.2284,-0.008,0.2204,823.2514,0.097566,-402.805093,-402.798712,-402.797768,-402.83537,24.869,-1370.113190744,-1377.6633790321,-1384.774938529,-1281.882915308 -gdb_23746,c1cncc(c1F)N,3.39208,2.25014,1.35444,2.2288,63.9,-0.2184,-0.0128,0.2056,823.7301,0.097434,-402.803351,-402.796939,-402.795995,-402.833682,24.86,-1369.020070066,-1376.550805575,-1383.662365072,-1280.823680116 -gdb_23747,c1c(c(ncn1)F)N,3.45049,2.35167,1.40014,3.3623,59.63,-0.2318,-0.0322,0.1996,789.6051,0.085891,-418.862046,-418.855791,-418.854847,-418.892311,23.766,-1257.247539477,-1263.987613646,-1270.506177138,-1175.3871079 -gdb_23748,c1cc(c(nc1)N)F,3.34224,2.3272,1.3732,1.0325,64.36,-0.214,-0.0149,0.1991,816.7641,0.09749,-402.811286,-402.804933,-402.803989,-402.841536,24.886,-1373.999353981,-1381.567112521,-1388.678672018,-1285.752135802 -gdb_23749,c1cnc(c(n1)N)F,3.39202,2.43241,1.41768,1.9012,60.65,-0.2267,-0.0384,0.1883,783.4912,0.085729,-418.864429,-418.858219,-418.857275,-418.894622,23.883,-1258.742893424,-1265.511205498,-1272.02976899,-1176.837281199 -gdb_23750,c1c(c(ncn1)N)F,3.407,2.36275,1.39587,2.8303,59.5,-0.2384,-0.0253,0.2131,789.895,0.085897,-418.863985,-418.857673,-418.856729,-418.894278,23.961,-1258.464279428,-1265.168585584,-1271.687149076,-1176.621418103 -gdb_23751,c1ccc(c(c1)O)F,3.36772,2.23129,1.34209,0.6542,63.12,-0.2242,-0.0029,0.2213,829.708,0.096709,-406.633595,-406.627378,-406.626434,-406.663749,24.555,-1423.3717621011,-1431.0254893741,-1438.137048871,-1335.424493224 -gdb_23752,c1ccc(c(c1)F)F,3.28149,2.23034,1.32784,2.1211,59.24,-0.245,-0.0123,0.2326,816.2049,0.08412,-430.651947,-430.64599,-430.645046,-430.682054,23.035,-1338.3279773671,-1345.2563042361,-1351.774867728,-1257.1239202041 -gdb_23753,c1cc(c(nc1)F)O,3.42107,2.33187,1.38668,1.6829,59.07,-0.2374,-0.0261,0.2113,795.4322,0.085355,-422.688923,-422.682912,-422.681967,-422.71898,23.263,-1309.486408709,-1316.380222583,-1322.898158566,-1227.8556454261 -gdb_23754,c1cc(c(nc1)O)F,3.32147,2.36075,1.37995,1.6347,59.63,-0.2356,-0.025,0.2105,798.3671,0.085413,-422.689163,-422.683168,-422.682224,-422.719245,23.152,-1309.6370108691,-1316.540864887,-1323.059428379,-1228.0219353111 -gdb_23755,c1cc(c(nc1)F)F,3.32771,2.33054,1.37063,3.0354,55.2,-0.2587,-0.0367,0.2221,782.4336,0.072751,-446.706029,-446.700271,-446.699327,-446.736051,21.749,-1223.660747761,-1229.824768668,-1235.750336155,-1148.7807263 -gdb_23756,c1cncc(c1O)F,3.43673,2.26258,1.36435,1.7196,58.81,-0.2532,-0.018,0.2351,802.6907,0.085374,-422.681099,-422.675063,-422.674119,-422.711191,23.24,-1304.5767782931,-1311.454904442,-1317.973467934,-1222.967977825 -gdb_23757,c1cncc(c1F)O,3.43195,2.26138,1.36316,2.1644,59.06,-0.241,-0.0217,0.2193,803.1687,0.085149,-422.679561,-422.673468,-422.672524,-422.709693,23.425,-1303.611669451,-1310.4540275871,-1316.972591079,-1222.0279693431 -gdb_23758,c1cncc(c1F)F,3.33867,2.26153,1.34826,1.1562,55.13,-0.2673,-0.0313,0.236,789.8713,0.072672,-446.697571,-446.691773,-446.690829,-446.727628,21.812,-1218.353276639,-1224.4921971861,-1230.417764673,-1143.495217993 -gdb_23759,c1c(c(ncn1)O)F,3.37727,2.39925,1.40273,1.0266,55.03,-0.2626,-0.0386,0.224,772.0163,0.073935,-438.739759,-438.733906,-438.732961,-438.769805,21.983,-1192.782284889,-1198.886064932,-1204.81100491,-1117.521992974 -gdb_23760,c1c(c(ncn1)F)F,3.38172,2.36569,1.39195,1.0658,50.79,-0.278,-0.0527,0.2252,756.6392,0.061156,-462.754284,-462.748643,-462.747699,-462.784286,20.676,-1105.337023212,-1110.685282419,-1116.017853901,-1036.821825538 -gdb_23761,c1cnc(c(n1)O)F,3.36447,2.47075,1.42458,2.387,55.93,-0.2499,-0.0499,0.2001,765.5522,0.073641,-438.740544,-438.734708,-438.733764,-438.770568,22.088,-1193.274879454,-1199.3893271501,-1205.314894637,-1118.0007823411 -gdb_23762,c1cnc(c(n1)F)F,3.36686,2.43679,1.41365,2.0479,51.48,-0.2742,-0.0633,0.2109,750.0746,0.060982,-462.756414,-462.750814,-462.74987,-462.786381,20.682,-1106.673617382,-1112.047604458,-1117.38017594,-1038.136456893 -gdb_23763,FC1=CC=CNC1=N,3.31816,2.31026,1.36198,3.2971,66.03,-0.1954,-0.0313,0.164,820.0953,0.097817,-402.78862,-402.78239,-402.781446,-402.818915,24.341,-1359.776234987,-1367.4211771341,-1374.532736631,-1271.5572547131 -gdb_23764,c1cc(c(=O)[nH]c1)F,3.31075,2.32973,1.36747,4.8183,60.54,-0.219,-0.0395,0.1795,803.179,0.085572,-422.690097,-422.684041,-422.683096,-422.72031,23.222,-1310.223104275,-1317.088680244,-1323.606616227,-1228.690232396 -gdb_23765,FC1=CC=COC1=N,3.32077,2.36446,1.38109,3.8306,62.24,-0.2178,-0.0487,0.169,799.7288,0.084458,-422.64868,-422.642516,-422.641571,-422.679067,23.483,-1284.2335640221,-1291.0313690191,-1297.549305002,-1202.809878709 -gdb_23766,c1cc(c(=O)oc1)F,3.34998,2.37529,1.38983,4.7724,56.72,-0.2401,-0.0625,0.1776,781.3,0.072341,-442.55187,-442.545877,-442.544933,-442.582136,22.435,-1235.7553562271,-1241.7719125191,-1247.697480006,-1160.993306458 -gdb_23767,FC1=CN=CNC1=N,3.37255,2.34875,1.38452,1.5653,61.03,-0.2217,-0.0422,0.1795,793.4418,0.086444,-418.843035,-418.836982,-418.836038,-418.873261,23.017,-1245.317965878,-1252.184796865,-1258.703360357,-1163.43306145 -gdb_23768,c1c(c(=O)[nH]cn1)F,3.36026,2.36879,1.38937,3.2049,55.85,-0.2463,-0.0517,0.1946,777.0408,0.074074,-438.7429,-438.736997,-438.736052,-438.773063,22.002,-1194.753290658,-1200.825695251,-1206.750635229,-1119.566417296 -gdb_23769,FC1=CN=COC1=N,3.37131,2.40377,1.40324,2.1669,57.44,-0.243,-0.0613,0.1816,773.7829,0.072942,-438.704439,-438.698412,-438.697468,-438.734773,22.357,-1170.618667009,-1176.6132604861,-1182.538827973,-1095.539097686 -gdb_23770,c1c(c(=O)ocn1)F,3.39784,2.41396,1.41131,2.6092,52.03,-0.2676,-0.076,0.1916,755.9081,0.060752,-458.606402,-458.600526,-458.599582,-458.636641,21.371,-1121.370505671,-1126.571300263,-1131.903871745,-1052.968887126 -gdb_23771,FC1=NC=CNC1=N,3.35865,2.41815,1.40592,3.2342,61.75,-0.213,-0.05,0.1629,786.9668,0.086111,-418.841661,-418.835587,-418.834642,-418.871908,23.302,-1244.455768512,-1251.30942181,-1257.827357793,-1162.584041773 -gdb_23772,c1cnc(c(=O)[nH]1)F,3.34867,2.44053,1.41168,4.9009,56.45,-0.2367,-0.0592,0.1775,770.3799,0.073838,-438.741301,-438.735398,-438.734454,-438.771458,22.194,-1193.749903767,-1199.82230836,-1205.747875847,-1118.559265351 -gdb_23773,FC1=NC=COC1=N,3.35713,2.47972,1.42624,3.6347,57.71,-0.2394,-0.0685,0.1708,766.8055,0.072786,-438.701415,-438.695408,-438.694464,-438.731784,22.391,-1168.721079793,-1174.72822345,-1180.653790937,-1093.663473285 -gdb_23774,c1coc(=O)c(n1)F,3.38006,2.49415,1.43515,3.7232,52.48,-0.261,-0.0843,0.1767,748.8031,0.060615,-458.601676,-458.595837,-458.594893,-458.631905,21.399,-1118.404898137,-1123.6289105621,-1128.961482044,-1049.997004502 -gdb_23775,FC1=CNC=CC1=N,3.33286,2.25767,1.34594,5.7887,66.01,-0.1961,-0.008,0.1882,826.7209,0.097635,-402.776537,-402.770109,-402.769164,-402.806985,24.823,-1352.19404374,-1359.714739105,-1366.825671093,-1264.071072343 -gdb_23776,c1c[nH]cc(c1=O)F,3.32382,2.277,1.35129,7.0692,60.26,-0.2209,-0.0208,0.2,809.5297,0.085393,-422.672687,-422.666465,-422.665521,-422.703033,23.723,-1299.298172585,-1306.0595820601,-1312.578145552,-1217.848759403 -gdb_23777,FC1=CNC=NC1=N,3.34396,2.36041,1.3837,6.3859,61.72,-0.2145,-0.0203,0.1941,795.5532,0.085899,-418.83137,-418.825096,-418.824152,-418.861855,23.666,-1237.998073393,-1244.726224891,-1251.244788383,-1156.275693796 -gdb_23778,FC1=COC=CC1=N,3.36981,2.2748,1.35805,2.8977,61.14,-0.2281,-0.0327,0.1954,807.0856,0.085184,-422.640315,-422.634236,-422.633292,-422.67058,23.19,-1278.984451237,-1285.835594499,-1292.354157991,-1197.484209826 -gdb_23779,c1cocc(c1=O)F,3.35536,2.2954,1.36298,4.3309,55.68,-0.2498,-0.0481,0.2017,790.378,0.072686,-442.533754,-442.527764,-442.52682,-442.56402,22.352,-1224.387403183,-1230.405842002,-1236.331409489,-1149.625353414 -gdb_23780,FC1=COC=NC1=N,3.37127,2.37874,1.39467,3.5703,56.95,-0.245,-0.0413,0.2037,776.9825,0.073317,-438.697132,-438.691135,-438.690191,-438.727484,22.241,-1166.0334587461,-1172.046877493,-1177.9724449801,-1090.965184585 -gdb_23781,c1c(c(=O)nco1)F,3.40442,2.38652,1.40301,4.8754,51.3,-0.268,-0.059,0.2089,758.7294,0.060844,-458.59138,-458.585487,-458.584543,-458.621726,21.382,-1111.9440654731,-1117.134192412,-1122.466763894,-1043.609590391 -gdb_23782,Cc1cnc(nn1)F,6.01519,1.57793,1.2598,3.8137,58.51,-0.2505,-0.0834,0.1672,877.7207,0.083636,-418.825333,-418.818752,-418.817808,-418.85673,23.33,-1234.20980156,-1240.7453077951,-1247.263871287,-1153.0597101711 -gdb_23783,Cc1ncc(nn1)F,5.99387,1.57392,1.25626,2.4035,58.73,-0.2482,-0.0823,0.1659,878.1,0.083467,-418.821894,-418.815334,-418.81439,-418.853013,23.519,-1232.051798109,-1238.600482033,-1245.119045525,-1150.727259218 -gdb_23784,c1c(cnnc1F)N,4.04112,1.84592,1.2679,6.2667,59.98,-0.2357,-0.0393,0.1964,854.228,0.084892,-418.829038,-418.822704,-418.82176,-418.859363,24.332,-1236.534722405,-1243.225223363,-1249.743786855,-1154.711941368 -gdb_23785,c1c(nnc(n1)F)N,6.10665,1.61015,1.27542,4.8206,56.32,-0.2461,-0.0775,0.1686,839.6824,0.073091,-434.880064,-434.873905,-434.872961,-434.910369,23.134,-1119.949825295,-1125.860960075,-1131.786527562,-1044.491868045 -gdb_23786,c1c(cnnc1F)N,4.04113,1.84592,1.2679,6.2666,59.98,-0.2357,-0.0393,0.1964,854.2276,0.084892,-418.829038,-418.822704,-418.82176,-418.859363,24.332,-1236.534722405,-1243.225223363,-1249.743786855,-1154.711941368 -gdb_23787,c1c(nc(nn1)F)N,3.99207,2.00586,1.33521,5.9256,56.02,-0.2426,-0.058,0.1846,807.3695,0.073035,-434.891029,-434.884628,-434.883684,-434.921642,23.405,-1126.83046148,-1132.589739082,-1138.515306569,-1051.565777002 -gdb_23788,c1c(nc(nn1)F)N,3.99207,2.00586,1.33521,5.9256,56.02,-0.2426,-0.058,0.1846,807.3694,0.073035,-434.891029,-434.884628,-434.883684,-434.921642,23.405,-1126.83046148,-1132.589739082,-1138.515306569,-1051.565777002 -gdb_23789,c1c(nnc(n1)F)N,6.106,1.61009,1.27536,4.8184,56.32,-0.2461,-0.0775,0.1686,839.7227,0.073088,-434.880066,-434.873907,-434.872963,-434.91037,23.135,-1119.951080313,-1125.862215093,-1131.78778258,-1044.492495554 -gdb_23790,FC1=CC(=N)C=NN1,3.98092,1.86759,1.27122,3.0347,62.14,-0.217,-0.041,0.176,849.9461,0.085349,-418.806954,-418.800639,-418.799695,-418.837486,23.829,-1222.676813649,-1229.379237278,-1235.89780077,-1140.9839269751 -gdb_23791,FC1=CC(=N)C=NO1,4.0565,1.88366,1.28634,0.719,58.08,-0.2487,-0.0673,0.1814,830.875,0.072146,-438.65428,-438.648211,-438.647267,-438.68471,22.609,-1139.1434430781,-1145.111681177,-1151.037248664,-1064.124114619 -gdb_23792,FC1=CC(=N)N=NN1,4.15359,1.87912,1.29379,3.8983,58.5,-0.234,-0.0667,0.1673,823.7703,0.07245,-434.831863,-434.825488,-434.824544,-434.862822,23.329,-1089.703263986,-1095.478856822,-1101.404424309,-1014.655697622 -gdb_23793,FC1=CC(=N)N=NO1,2.29138,1.29922,0.87414,3.6775,51.75,-0.2696,-0.0459,0.2237,1168.4528,0.053543,-454.800757,-454.790953,-454.790008,-454.840268,28.504,-1082.454907527,-1085.190219258,-1090.522163231,-1019.511362264 -gdb_23794,FC1=CC(=N)NN=C1,3.93278,1.86815,1.26653,1.8814,61.71,-0.2202,-0.0594,0.1608,851.9599,0.085424,-418.812339,-418.80617,-418.805225,-418.842719,23.576,-1226.055949614,-1232.849989557,-1239.36792554,-1144.267681572 -gdb_23795,FC1=CC(=N)NN=N1,4.1354,1.89425,1.29916,1.9587,57.86,-0.2444,-0.0832,0.1612,822.4005,0.073116,-434.840291,-434.834274,-434.833329,-434.870602,22.587,-1094.991909838,-1100.992150896,-1106.917090874,-1019.5377176421 -gdb_23796,FC1=CC(=N)ON=C1,3.99766,1.87274,1.27531,2.1188,57.95,-0.2484,-0.0821,0.1663,834.4874,0.071671,-438.658635,-438.652465,-438.651521,-438.689185,22.956,-1141.876244773,-1147.781104463,-1153.70667195,-1066.932217394 -gdb_23797,FC1=CC(=N)ON=N1,4.18513,1.89398,1.3039,0.9918,54.51,-0.2693,-0.1097,0.1596,807.8146,0.05902,-454.691967,-454.68582,-454.684875,-454.722557,22.446,-1014.188203417,-1019.218315561,-1024.550259534,-945.646650365 -gdb_23798,c1c(=O)cnoc1F,4.07139,1.8866,1.28921,1.283,52.36,-0.2647,-0.0784,0.1863,811.2053,0.059678,-458.550204,-458.544253,-458.543309,-458.580563,21.782,-1086.1057548891,-1091.259486306,-1096.592057788,-1017.779437424 -gdb_23799,FC1=CC(=O)N=NO1,2.26314,1.26237,0.84761,3.0545,46.06,-0.2818,-0.0726,0.2092,1182.5458,0.041998,-474.700245,-474.690613,-474.689669,-474.740443,27.134,-1031.653661414,-1033.608351949,-1038.347927426,-975.8787789671 -gdb_23800,c1c(cn[nH]c1=O)F,4.00341,1.86485,1.27223,2.2867,56.01,-0.2503,-0.0691,0.1811,830.4303,0.073566,-438.719817,-438.713897,-438.712953,-438.75003,22.239,-1180.268500411,-1186.330237351,-1192.2558048381,-1105.113002499 -gdb_23801,FC1=CC(=O)NN=N1,4.20078,1.89568,1.30622,0.1837,52.25,-0.2747,-0.093,0.1817,800.522,0.061158,-454.746596,-454.740799,-454.739855,-454.776767,21.335,-1048.4683925781,-1053.718132872,-1059.050704354,-979.663913255 -gdb_23802,c1c(cnoc1=O)F,4.03053,1.87757,1.28089,3.9222,52.32,-0.281,-0.0942,0.1868,814.2843,0.059613,-458.560134,-458.554164,-458.55322,-458.590517,21.88,-1092.3369192591,-1097.4787280051,-1102.811299487,-1024.02566201 -gdb_23803,FC1=CC(=O)ON=N1,4.22552,1.90258,1.31189,2.6909,48.85,-0.2956,-0.121,0.1746,786.5505,0.046973,-474.591955,-474.586021,-474.585077,-474.622367,21.32,-963.700711804,-967.975930621,-972.7155060981,-901.785026283 -gdb_23804,FC1=CC=NNC1=N,3.40013,2.31745,1.37814,2.4367,61.96,-0.2186,-0.0539,0.1647,797.8028,0.085679,-418.810377,-418.804231,-418.803287,-418.840717,23.409,-1224.824776956,-1231.633249606,-1238.151813098,-1143.011408554 -gdb_23805,c1cn[nH]c(=O)c1F,3.39411,2.34344,1.38629,3.2687,56.23,-0.2459,-0.0649,0.181,778.9313,0.073794,-438.716554,-438.710633,-438.709689,-438.746738,22.125,-1178.220938544,-1184.282047975,-1190.207615462,-1103.047242871 -gdb_23806,FC1=CC=NOC1=N,3.39988,2.35058,1.38975,2.9323,58.2,-0.2488,-0.0778,0.171,780.5364,0.071941,-438.657238,-438.651096,-438.650152,-438.687747,22.771,-1140.9996147,-1146.922044642,-1152.847612129,-1066.029859452 -gdb_23807,c1cnoc(=O)c1F,3.42891,2.36438,1.39942,4.7386,52.55,-0.2772,-0.0916,0.1857,762.171,0.05984,-458.556856,-458.550897,-458.549953,-458.587195,21.752,-1090.279944757,-1095.4286561021,-1100.761227584,-1021.941077112 -gdb_23808,c1c(c(cnn1)F)O,3.47253,2.27787,1.37555,3.903,55.07,-0.2409,-0.0407,0.2001,782.2923,0.072784,-438.694859,-438.688856,-438.687911,-438.724997,22.603,-1164.607130789,-1170.616784482,-1176.54172446,-1089.404569702 -gdb_23809,c1c(c(cnn1)F)F,3.3702,2.27825,1.35934,2.0794,51.3,-0.2523,-0.0547,0.1976,769.4189,0.060188,-462.710604,-462.704867,-462.703923,-462.740681,21.093,-1077.927430092,-1083.215448435,-1088.548019917,-1009.459295593 -gdb_23810,FC1=CN=NNC1=N,3.44086,2.33642,1.39154,1.4004,58.17,-0.2442,-0.0742,0.17,776.7836,0.073225,-434.832526,-434.826467,-434.825523,-434.862857,22.599,-1090.119302453,-1096.093188133,-1102.01875562,-1014.6776604371 -gdb_23811,c1c(c(=O)[nH]nn1)F,3.42718,2.36434,1.39912,0.8728,52.55,-0.2734,-0.0855,0.188,758.3389,0.061256,-454.737069,-454.731217,-454.730272,-454.767265,21.377,-1042.490114335,-1047.705341634,-1053.037285607,-973.701322737 -gdb_23812,FC1=CN=NOC1=N,3.43706,2.36139,1.39973,1.5011,54.96,-0.2721,-0.1023,0.1698,761.3418,0.059034,-454.686929,-454.680665,-454.679721,-454.71763,22.631,-1011.026813075,-1015.983506666,-1021.316078148,-942.554913522 -gdb_23813,c1c(c(=O)onn1)F,3.4592,2.37809,1.40926,3.4026,49.25,-0.2959,-0.1154,0.1804,743.0844,0.046905,-474.584811,-474.578739,-474.577794,-474.615307,21.602,-959.217787508,-963.406410083,-968.145358051,-897.354812743 -gdb_23814,FC1=CNN=CC1=N,3.37171,2.28338,1.36141,4.2246,63.04,-0.2113,-0.0355,0.1759,804.4704,0.085684,-418.800718,-418.79446,-418.793516,-418.831148,23.695,-1218.763667525,-1225.501859167,-1232.020422659,-1137.006774933 -gdb_23815,FC1=CNN=NC1=N,3.38578,2.36828,1.39353,5.0804,59.2,-0.2302,-0.0592,0.171,776.2412,0.072967,-434.825781,-434.819548,-434.818604,-434.856393,23.074,-1085.886754248,-1091.751453362,-1097.677020849,-1010.6214422611 -gdb_23816,FC1=CON=CC1=N,3.37026,2.28692,1.36243,1.1002,58.62,-0.2455,-0.0661,0.1793,791.0759,0.072267,-438.642949,-438.636876,-438.635931,-438.673333,22.634,-1132.033138599,-1137.998866662,-1143.9238066401,-1056.984944726 -gdb_23817,c1c(=O)c(con1)F,3.37132,2.29917,1.36695,2.3205,52.92,-0.267,-0.081,0.186,773.906,0.059838,-458.537149,-458.531185,-458.530241,-458.567477,21.793,-1077.913624894,-1083.059198694,-1088.391770176,-1009.56785465 -gdb_23818,FC1=CON=NC1=N,3.33162,2.37445,1.38638,1.4673,55.97,-0.2564,-0.0917,0.1647,767.0525,0.058769,-454.677321,-454.671018,-454.670074,-454.708069,22.923,-1004.997706603,-1009.929927343,-1015.262498825,-936.555299973 -gdb_23819,FC1=CON=NC1=O,3.29605,1.01643,0.7895,1.9393,47.97,-0.2605,-0.095,0.1655,1245.8379,0.041167,-474.648119,-474.63824,-474.637296,-474.688973,27.652,-998.94412728,-1000.743823092,-1005.483398569,-943.580890737 -gdb_23820,FC1=NC(=N)C=NN1,3.96371,2.00549,1.3317,3.2725,56.98,-0.2444,-0.0541,0.1902,806.2812,0.073928,-434.87396,-434.867819,-434.866875,-434.904545,22.547,-1116.119510359,-1122.041940301,-1127.967507788,-1040.837255629 -gdb_23821,FC1=NC(=N)C=NO1,4.03312,2.0222,1.34688,0.1064,53.06,-0.2809,-0.0775,0.2033,788.2409,0.060646,-454.72184,-454.715909,-454.714964,-454.752315,21.441,-1032.933779774,-1038.099433862,-1043.431377835,-964.320063187 -gdb_23822,FC1=NC(=N)N=NO1,2.43229,1.27222,0.86148,2.9314,46.92,-0.297,-0.0523,0.2447,1159.9691,0.042091,-470.873097,-470.863294,-470.86235,-470.912945,27.736,-979.244737243,-981.09149623,-985.831071707,-922.89003648 -gdb_23823,FC1=NC(=N)NN=C1,3.9581,2.00467,1.3307,2.0856,57.23,-0.2381,-0.0807,0.1573,806.5183,0.074008,-434.875071,-434.869064,-434.86812,-434.905509,22.309,-1116.816672858,-1122.823189006,-1128.748756493,-1041.442174305 -gdb_23824,FC1=NC(=N)NN=N1,4.16138,2.03375,1.36611,1.2035,52.97,-0.2675,-0.1032,0.1642,777.4902,0.061837,-450.902794,-450.896949,-450.896005,-450.933129,21.238,-985.608933521,-990.827925874,-996.160497356,-916.547175508 -gdb_23825,FC1=NC(=N)ON=C1,3.99238,2.00968,1.33677,3.0208,53.38,-0.272,-0.1043,0.1677,792.3119,0.059882,-454.713443,-454.707377,-454.706433,-454.744297,21.883,-1027.664586701,-1032.745527074,-1038.078098556,-959.288696025 -gdb_23826,FC1=NC(=N)ON=N1,4.18438,2.03316,1.36831,1.1866,49.62,-0.2958,-0.1308,0.1649,765.7073,0.047305,-470.744654,-470.738604,-470.73766,-470.775727,21.294,-898.645598756,-902.84739902,-907.586974497,-836.784506518 -gdb_23827,c1c(=O)nc(on1)F,4.06839,2.02185,1.35063,2.0836,47.53,-0.2857,-0.0952,0.1905,770.1361,0.048095,-474.61317,-474.607336,-474.606392,-474.643671,20.62,-977.0133152391,-981.351284956,-986.090860433,-915.153478019 -gdb_23828,FC1=NC(=O)N=NO1,2.29466,1.33294,0.89912,1.2666,42.05,-0.3196,-0.0499,0.2697,1119.5129,0.031652,-490.78148,-490.772175,-490.771231,-490.820861,25.421,-934.025183685,-935.29588941,-939.442468882,-884.115000352 -gdb_23829,c1c(nc(=O)[nH]n1)F,4.00315,2.00435,1.33561,3.8054,51.67,-0.2745,-0.0908,0.1837,787.5502,0.061819,-454.776823,-454.771024,-454.77008,-454.807087,21.164,-1067.436107121,-1072.684592397,-1078.017163879,-998.689986135 -gdb_23830,c1(=O)[nH]nnc(n1)F,4.19693,2.03626,1.37105,2.3315,47.63,-0.2859,-0.1149,0.171,758.766,0.049502,-470.802514,-470.796833,-470.795888,-470.832762,20.214,-934.953269496,-939.386620581,-944.125568549,-872.574482333 -gdb_23831,c1c(nc(=O)on1)F,4.02515,2.01835,1.34428,4.1882,47.91,-0.3,-0.1167,0.1833,772.233,0.047833,-474.61587,-474.61,-474.609056,-474.646444,20.824,-978.707589539,-983.022968932,-987.762544409,-916.893560476 -gdb_23832,c1(nc(=O)onn1)F,4.22229,2.0445,1.37749,2.0358,44.2,-0.3096,-0.1434,0.1662,745.0863,0.035271,-490.645791,-490.639942,-490.638997,-490.676498,20.219,-848.879114984,-852.318491813,-856.464443776,-793.525918585 -gdb_23833,FC1=NC=NNC1=N,3.4374,2.43731,1.42611,0.7382,57.12,-0.2359,-0.0736,0.1623,762.8801,0.074264,-434.871231,-434.865255,-434.864311,-434.901515,22.275,-1114.407038298,-1120.433007225,-1126.358574712,-1038.935903359 -gdb_23834,c1nc(c(=O)[nH]n1)F,3.42417,2.46076,1.4318,2.4156,51.8,-0.2656,-0.0832,0.1824,746.5158,0.062127,-454.770829,-454.765048,-454.764104,-454.800972,21.117,-1063.674818175,-1068.934598613,-1074.267170095,-994.8527686 -gdb_23835,FC1=NC=NOC1=N,3.43103,2.4712,1.43654,1.0485,53.37,-0.2732,-0.0961,0.1771,747.6879,0.060354,-454.713207,-454.707207,-454.706263,-454.743747,21.672,-1027.516494577,-1032.638850544,-1037.971422026,-958.943566075 -gdb_23836,c1nc(c(=O)on1)F,3.44873,2.48829,1.44541,2.5355,47.96,-0.2916,-0.112,0.1796,730.1333,0.048221,-474.610059,-474.604238,-474.603294,-474.640387,20.712,-975.06113474,-979.407262074,-984.146837551,-913.092738463 -gdb_23837,c1cc(nnc1O)F,5.91664,1.57274,1.24247,3.1384,55.3,-0.2534,-0.0625,0.1909,849.5927,0.072903,-438.712026,-438.706161,-438.705217,-438.742064,22.388,-1175.379577792,-1181.475827727,-1187.401395214,-1100.114265805 -gdb_23838,c1cc(nnc1F)F,5.97474,1.53536,1.22147,4.2827,51.02,-0.2618,-0.0743,0.1875,833.4111,0.060107,-462.727007,-462.721363,-462.720419,-462.75699,21.078,-1088.220460219,-1093.566836899,-1098.899408381,-1019.693339874 -gdb_23839,FC1=NNC(=N)C=C1,5.71355,1.57144,1.23247,0.4342,61.43,-0.2172,-0.0641,0.153,872.1823,0.085335,-418.814493,-418.80829,-418.807346,-418.844908,23.701,-1227.407604,-1234.180308637,-1240.698872129,-1145.641298773 -gdb_23840,FC1=NNC(=N)C=N1,5.92339,1.6261,1.27585,1.2995,57.62,-0.2304,-0.0913,0.1391,836.0531,0.073679,-434.862871,-434.856829,-434.855885,-434.893296,22.534,-1109.161063058,-1115.145616391,-1121.071183878,-1033.7784068881 -gdb_23841,FC1=NNC(=N)N=C1,5.88082,1.62153,1.27106,1.4828,57.51,-0.2303,-0.091,0.1393,837.3761,0.073552,-434.862316,-434.8562,-434.855256,-434.892999,22.638,-1108.812795563,-1114.75091323,-1120.676480717,-1033.592036715 -gdb_23842,c1cc(n[nH]c1=O)F,5.77575,1.57552,1.23786,2.0179,55.77,-0.2447,-0.0755,0.1692,849.8046,0.073496,-438.720766,-438.71484,-438.713896,-438.750963,22.329,-1180.864006452,-1186.921978338,-1192.847545825,-1105.698468396 -gdb_23843,c1c(=O)[nH]nc(n1)F,5.97828,1.62718,1.27905,0.537,51.95,-0.2609,-0.1006,0.1603,815.3785,0.061672,-454.765739,-454.759957,-454.759013,-454.795892,21.287,-1060.480797365,-1065.739950294,-1071.072521776,-991.66502288 -gdb_23844,c1c(n[nH]c(=O)n1)F,5.95655,1.62023,1.27376,2.7194,51.9,-0.2645,-0.1006,0.1639,817.4373,0.061467,-454.764147,-454.758298,-454.757354,-454.794478,21.411,-1059.481803037,-1064.698912863,-1070.031484345,-990.777725154 -gdb_23845,FC1=NNC=CC1=N,3.37764,2.36613,1.39141,4.4329,62.23,-0.2143,-0.034,0.1803,792.989,0.085898,-418.812364,-418.806161,-418.805217,-418.842699,23.651,-1226.071637339,-1232.844341976,-1239.362905468,-1144.255131392 -gdb_23846,FC1=NOC(=N)C=C1,5.65607,1.61098,1.25385,2.5569,57.76,-0.2497,-0.0863,0.1634,848.3836,0.071773,-438.660349,-438.6542,-438.653255,-438.69089,22.919,-1142.951795199,-1148.869832578,-1154.794772556,-1068.0021202391 -gdb_23847,FC1=NOC(=N)C=N1,5.85091,1.66361,1.29531,1.1044,53.59,-0.27,-0.111,0.159,814.0431,0.060068,-454.70735,-454.701343,-454.700398,-454.737918,21.797,-1023.841174364,-1028.959137768,-1034.291081741,-955.285816114 -gdb_23848,FC1=NOC(=N)N=C1,5.82647,1.65125,1.28661,2.1297,53.75,-0.2688,-0.1124,0.1563,817.7977,0.059641,-454.701034,-454.694915,-454.693971,-454.732265,22.022,-1019.87782752,-1024.925509916,-1030.258081398,-951.738507737 -gdb_23849,c1cc(=O)onc1F,5.73175,1.60945,1.2566,4.4018,52.05,-0.279,-0.1008,0.1782,828.8818,0.059651,-458.559961,-458.554006,-458.553062,-458.590317,21.887,-1092.228360202,-1097.379581583,-1102.712153065,-1023.90016021 -gdb_23850,c1c(=O)onc(n1)F,5.9301,1.66109,1.29761,2.2243,48.11,-0.2879,-0.1279,0.16,795.2733,0.047864,-474.603688,-474.597871,-474.596927,-474.634054,20.816,-971.063274901,-975.411912271,-980.151487748,-909.118723966 -gdb_23851,c1c(noc(=O)n1)F,5.91029,1.65164,1.2909,3.8771,48.1,-0.2963,-0.1267,0.1696,798.2134,0.047555,-474.601802,-474.595891,-474.594947,-474.632547,21.005,-969.879792927,-974.169444451,-978.909019928,-908.173067903 -gdb_23852,FC1=NOC=CC1=N,3.40133,2.37037,1.39689,1.8221,57.7,-0.2514,-0.0629,0.1885,777.7929,0.072605,-438.653996,-438.648013,-438.647069,-438.68425,22.478,-1138.965230522,-1144.987434395,-1150.913001882,-1063.835460479 -gdb_23853,c1conc(c1=O)F,3.3853,2.39488,1.40262,3.6649,52.3,-0.2685,-0.0775,0.191,761.2083,0.060067,-458.545467,-458.539565,-458.53862,-458.575726,21.673,-1083.133244756,-1088.317724114,-1093.649668087,-1014.744176391 -gdb_23854,FC1=NOC=NC1=N,3.40028,2.48156,1.43458,2.6336,53.25,-0.2781,-0.0716,0.2064,748.3416,0.060814,-454.712138,-454.706232,-454.705288,-454.742534,21.463,-1026.845687456,-1032.027029269,-1037.359600751,-958.182397658 -gdb_23855,c1nc(=O)c(no1)F,3.42094,2.4953,1.44285,2.9309,47.71,-0.2844,-0.091,0.1934,730.601,0.048327,-474.603125,-474.59732,-474.596376,-474.633506,20.648,-970.709987334,-975.066154812,-979.805730289,-908.774849034 -gdb_23856,FC1=NON=CC1=N,3.42393,2.37679,1.40292,1.4443,54.65,-0.2779,-0.0913,0.1866,760.5596,0.059784,-454.663499,-454.657535,-454.656591,-454.693809,21.984,-996.324277205,-1001.469223496,-1006.801794978,-927.607021633 -gdb_23857,c1c(=O)c(non1)F,3.40871,2.39869,1.40793,1.1637,49.46,-0.2839,-0.111,0.1729,744.623,0.047236,-474.550503,-474.544632,-474.543688,-474.580801,21.166,-937.689208736,-942.00396062,-946.743536097,-875.701987189 -gdb_23858,FC1=NON=NC1=N,3.38276,2.47808,1.4303,1.2014,51.51,-0.2919,-0.1098,0.1821,736.5686,0.046706,-470.693355,-470.687257,-470.686313,-470.724071,21.858,-866.455014565,-870.626694397,-875.366269874,-804.369901614 -gdb_23859,c1(=O)c(nonn1)F,3.39755,2.48443,1.43506,0.8374,46.19,-0.2891,-0.1306,0.1584,720.7683,0.033974,-490.580575,-490.574503,-490.573559,-490.611321,21.297,-807.95548804,-811.254930362,-815.401509834,-752.626764492 -gdb_23860,CC(=O)CC(F)(F)F,3.87022,1.31542,1.205,3.9291,47.59,-0.2634,-0.0283,0.2351,986.1864,0.089305,-530.132772,-530.124436,-530.123491,-530.167412,28.236,-1269.7958369501,-1276.118617634,-1283.229549622,-1184.3259736051 -gdb_23861,C(C(=O)N)C(F)(F)F,3.72234,1.39259,1.25522,2.4865,44,-0.2621,0.0136,0.2757,920.1627,0.079913,-546.206985,-546.199222,-546.198278,-546.240045,27.412,-1167.7609910231,-1173.554154111,-1180.0727176031,-1087.677037425 -gdb_23862,CC(C)CC(F)(F)F,3.38703,1.25475,1.13104,2.0521,57.35,-0.3335,0.0783,0.4117,1094.7261,0.137297,-495.392111,-495.383329,-495.382385,-495.426141,31.617,-1568.5240064361,-1578.1217565911,-1587.6053001081,-1456.185462729 -gdb_23863,CC(O)CC(F)(F)F,3.57301,1.27352,1.16383,2.9133,50.45,-0.2779,0.061,0.3389,1037.7926,0.113536,-531.315969,-531.307397,-531.306453,-531.349591,30.515,-1384.4109833091,-1392.3627773571,-1400.6603288641,-1284.9313540301 -gdb_23864,CN(C)CC(F)(F)F,3.47606,1.31196,1.18105,2.3904,54.73,-0.226,0.0753,0.3012,1044.882,0.125782,-511.417726,-511.409076,-511.408132,-511.451642,30.49,-1435.9934781271,-1444.7848792171,-1453.6754267291,-1329.960772361 -gdb_23865,CC(C)(C)C(F)(F)F,2.51472,1.78829,1.7882,2.0279,56.64,-0.337,0.0811,0.418,875.4424,0.13639,-495.395501,-495.386615,-495.385671,-495.42844,32.893,-1570.6512619461,-1580.1837511651,-1589.6672946821,-1457.6281059201 -gdb_23866,C(C(F)(F)F)(F)(F)F,2.83161,1.84543,1.84532,0,27.49,-0.3848,0.0954,0.4802,705.3348,0.029437,-675.265273,-675.258505,-675.257561,-675.297105,23.119,-790.252831641,-793.115527699,-797.262107171,-736.197951363 -gdb_23867,CC(C)(C(F)(F)F)N,2.5567,1.80645,1.78781,0.899,53.21,-0.2555,0.0766,0.3321,852.5273,0.125618,-511.441709,-511.432971,-511.432027,-511.474486,32.393,-1451.043026474,-1459.7792067721,-1468.6697542841,-1344.295587957 -gdb_23868,CC(C)(C(F)(F)F)O,2.59223,1.82915,1.80455,3.0964,50.01,-0.2853,0.0583,0.3436,833.7344,0.11221,-531.318565,-531.309702,-531.308758,-531.351696,31.994,-1386.0399966731,-1393.8091856021,-1402.1067371091,-1286.252260475 -gdb_23869,CC(C#C)C(F)(F)F,2.94785,1.73659,1.38671,1.8383,52.2,-0.2788,0.0373,0.3162,884.9126,0.089897,-492.945028,-492.936895,-492.935951,-492.977842,29.079,-1288.660640017,-1295.1114325371,-1302.2229920341,-1202.3009689101 -gdb_23870,CC(C#N)C(F)(F)F,2.96046,1.7524,1.39845,3.495,47.56,-0.3407,0.0145,0.3552,860.2876,0.079501,-509.049881,-509.04207,-509.041126,-509.082585,27.092,-1205.8526698501,-1211.6163400151,-1218.1349035071,-1125.80134672 -gdb_23871,NC(C#C)C(F)(F)F,2.9851,1.75186,1.40183,0.6619,48.58,-0.2659,0.0274,0.2934,859.7058,0.079151,-508.985782,-508.977821,-508.976877,-509.018364,28.515,-1165.629970459,-1171.2995142741,-1177.8180777661,-1085.5020912311 -gdb_23872,NC(C#N)C(F)(F)F,2.99681,1.76701,1.41311,3.5219,44,-0.29,0.0041,0.2941,835.892,0.06868,-525.089355,-525.081705,-525.080761,-525.121823,26.601,-1082.018788772,-1086.9943076331,-1092.9198751201,-1008.196747485 -gdb_23873,OC(C#C)C(F)(F)F,3.04852,1.74823,1.41129,1.7209,45.21,-0.2895,0.013,0.3025,841.7778,0.066377,-528.863071,-528.85523,-528.854286,-528.89565,27.695,-1100.8986520551,-1105.754944206,-1111.6805116931,-1027.5064544331 -gdb_23874,OC(C#N)C(F)(F)F,3.06645,1.76273,1.42296,2.0789,40.76,-0.3327,-0.0105,0.3222,817.7646,0.055896,-544.965185,-544.957689,-544.956745,-544.99759,25.742,-1016.3719347371,-1020.55553724,-1025.888108722,-949.247924516 -gdb_23875,C#CC(=O)C(F)(F)F,3.21438,1.75072,1.41681,2.8436,43.95,-0.2995,-0.095,0.2045,816.1787,0.042811,-527.669235,-527.661803,-527.660859,-527.702214,25.11,-979.607437445,-982.943275289,-987.682850766,-919.837205195 -gdb_23876,C(#N)C(=O)C(F)(F)F,3.23748,1.75638,1.4251,1.2972,39.07,-0.3347,-0.1289,0.2058,794.6873,0.032052,-543.763269,-543.75609,-543.755146,-543.79615,23.438,-890.0104474071,-892.615864775,-896.762444247,-836.556093242 -gdb_23877,C(=O)C(=O)C(F)(F)F,3.56581,1.5146,1.30895,2.0609,38.13,-0.2807,-0.1283,0.1524,856.9932,0.042392,-564.836135,-564.828582,-564.827637,-564.869553,24.434,-947.662836782,-950.922118528,-955.661066496,-887.912057311 -gdb_23878,OC(C=O)C(F)(F)F,3.37544,1.60465,1.38614,1.8053,40.7,-0.299,-0.0617,0.2373,844.2647,0.066602,-566.046119,-566.038572,-566.037627,-566.078624,26.135,-1079.0870667241,-1084.127219012,-1090.0521589901,-1005.3924097641 -gdb_23879,CC(C=O)C(F)(F)F,3.01113,1.58235,1.31794,1.9131,47.54,-0.2686,-0.0414,0.2272,910.1644,0.089749,-530.122663,-530.114458,-530.113514,-530.156174,28.08,-1263.4523484691,-1269.8573328321,-1276.9688923291,-1177.2740274631 -gdb_23880,CN=C(C(F)(F)F)N,3.44931,1.49454,1.2871,3.6707,49.62,-0.2527,0.0029,0.2556,940.4824,0.090891,-526.287383,-526.279059,-526.278115,-526.320888,29.186,-1205.94052111,-1212.270204393,-1219.38176389,-1119.398244884 -gdb_23881,C(C(=O)C(F)(F)F)O,3.54769,1.41404,1.24023,3.5023,40.99,-0.2799,-0.0516,0.2283,922.4261,0.065931,-566.03606,-566.02789,-566.026945,-566.071016,26.997,-1072.7749536931,-1077.424167874,-1083.349107852,-1000.6183212921 -gdb_23882,CCC(=O)C(F)(F)F,3.50462,1.39984,1.23343,2.4519,47.54,-0.2773,-0.0492,0.2282,976.6195,0.089678,-530.123843,-530.115485,-530.114541,-530.158279,28.219,-1264.192809089,-1270.5017845751,-1277.6133440721,-1178.5949339081 -gdb_23883,CNC(=N)C(F)(F)F,3.48881,1.47796,1.27959,2.0278,49.04,-0.2438,0.0054,0.2492,942.1021,0.091821,-526.290798,-526.282555,-526.28161,-526.324295,28.416,-1208.083464345,-1214.463975857,-1221.5749078451,-1121.536168047 -gdb_23884,COC(=O)C(F)(F)F,3.60003,1.52185,1.32943,2.6833,41.1,-0.3025,-0.0261,0.2764,891.8767,0.066905,-566.062177,-566.054193,-566.053249,-566.096295,26.053,-1089.1636062461,-1093.929537101,-1099.8551045881,-1016.4811213031 -gdb_23885,NC(CO)C(F)(F)F,3.29525,1.41737,1.23503,3.1473,46.73,-0.2519,0.0585,0.3104,959.7904,0.10312,-547.355022,-547.346524,-547.34558,-547.388302,29.963,-1260.312920942,-1267.421970403,-1275.1265259051,-1166.996057552 -gdb_23886,OCC(O)C(F)(F)F,2.66969,1.78761,1.365,1.186,43.07,-0.274,0.0573,0.3313,880.3893,0.090655,-567.234782,-567.226629,-567.225685,-567.267724,28.989,-1197.1321772771,-1203.569164599,-1210.680724096,-1110.3407799781 -gdb_23887,CC(CO)C(F)(F)F,3.17062,1.41336,1.22134,2.0268,50.1,-0.2792,0.0663,0.3455,985.8488,0.113783,-531.312959,-531.304253,-531.303309,-531.346637,30.547,-1382.5221812191,-1390.3898890611,-1398.6874405681,-1283.0776924441 -gdb_23888,CCC(C)C(F)(F)F,3.08562,1.40191,1.20836,2.1065,57.01,-0.336,0.0818,0.4177,1044.9058,0.137359,-495.392319,-495.383432,-495.382488,-495.426172,31.754,-1568.6545283081,-1578.1863900181,-1587.6699335351,-1456.2049155081 -gdb_23889,CCC(N)C(F)(F)F,3.16448,1.40313,1.22022,0.9193,53.59,-0.2572,0.0788,0.336,1020.4129,0.126621,-511.437536,-511.428809,-511.427865,-511.471093,31.242,-1448.4244314171,-1457.1675143141,-1466.0580618261,-1342.16644992 -gdb_23890,CCC(O)C(F)(F)F,3.26476,1.40623,1.23002,1.7687,50.22,-0.2903,0.0696,0.3599,999.7396,0.113789,-531.315374,-531.306787,-531.305843,-531.348852,30.454,-1384.0376154541,-1391.9799968671,-1400.2775483741,-1284.4676248791 -gdb_23891,CNC(C)C(F)(F)F,3.0675,1.47323,1.25823,2.6062,53.97,-0.2322,0.0767,0.3089,1001.2531,0.125968,-511.426416,-511.417621,-511.416677,-511.460099,31.147,-1441.4465313371,-1450.146943622,-1459.0374911341,-1335.2676159741 -gdb_23892,COC(C)C(F)(F)F,2.69064,1.77942,1.37788,1.9443,50.84,-0.2707,0.0813,0.352,921.658,0.113313,-531.304411,-531.295729,-531.294785,-531.338148,30.178,-1377.158234287,-1385.0410023451,-1393.3385538521,-1277.7507685431 -gdb_23893,CC#CCC(F)(F)F,4.81088,0.96924,0.95102,2.1741,55.07,-0.2606,0.0428,0.3034,1213.0478,0.090145,-492.955478,-492.946898,-492.945954,-492.991414,28.546,-1295.2181090671,-1301.3884050641,-1308.4999645611,-1210.8175210581 -gdb_23894,C#CC#CC(F)(F)F,5.68867,0.89104,0.89103,2.5912,56.01,-0.2826,-0.0517,0.2309,1199.3664,0.043048,-490.503111,-490.495639,-490.494694,-490.535664,25.863,-1012.038985092,-1015.350350085,-1020.089298053,-952.25745768 -gdb_23895,C(#CC(F)(F)F)C#N,5.68654,0.88882,0.88881,1.7366,49.25,-0.3307,-0.0819,0.2488,1172.2076,0.033003,-506.597032,-506.590006,-506.589062,-506.629335,23.497,-922.371086537,-925.0731402911,-929.219719763,-868.810055842 -gdb_23896,C(=O)C#CC(F)(F)F,5.16736,0.8784,0.86516,1.725,46.69,-0.2961,-0.0972,0.199,1215.5933,0.043102,-527.665598,-527.657917,-527.656973,-527.700447,24.512,-977.3251872121,-980.504775315,-985.244350792,-918.7283967921 -gdb_23897,C#CCCC(F)(F)F,4.87526,0.96726,0.95168,1.4388,52.52,-0.2732,0.0455,0.3188,1170.0788,0.090254,-492.946832,-492.938726,-492.937782,-492.980379,28.463,-1289.792666253,-1296.260401516,-1303.3719610131,-1203.892959243 -gdb_23898,C(CC(F)(F)F)C#N,4.90238,0.96808,0.95356,1.953,47.82,-0.3356,0.0229,0.3585,1139.3886,0.079986,-509.053422,-509.045691,-509.044747,-509.086772,26.364,-1208.074679219,-1213.888550104,-1220.407113596,-1128.428726903 -gdb_23899,C(CC(F)(F)F)C=O,4.80298,0.90909,0.9047,1.4635,48.18,-0.2655,-0.0353,0.2302,1208.2135,0.090114,-530.123573,-530.115474,-530.114529,-530.157746,27.265,-1264.023381659,-1270.494881976,-1277.605813964,-1178.260471611 -gdb_23900,C(C(F)(F)F)NC=O,4.08655,1.22598,1.15979,3.1476,44.97,-0.2693,0.0135,0.2828,983.6804,0.080149,-546.193927,-546.186195,-546.185251,-546.227408,26.304,-1159.5669785011,-1165.379594368,-1171.89815786,-1079.747206192 -gdb_23901,FC(F)(F)COC=N,4.44808,1.17676,1.14955,3.0951,46.14,-0.2809,0.0094,0.2903,1003.4471,0.079516,-546.158059,-546.150343,-546.149399,-546.191361,26.208,-1137.059485689,-1142.8821417001,-1149.4007051921,-1057.1273892691 -gdb_23902,C(C(F)(F)F)OC=O,4.53981,1.15795,1.13625,3.3312,41.7,-0.2971,-0.0116,0.2855,988.9533,0.067219,-566.060538,-566.052982,-566.052038,-566.093713,25.231,-1088.135118995,-1093.1696237021,-1099.0951911891,-1014.860893065 -gdb_23903,C(C#CC(F)(F)F)O,4.76814,0.85562,0.83555,3.8806,48.37,-0.2834,-0.0077,0.2757,1295.8205,0.066669,-528.85574,-528.847473,-528.846529,-528.890587,27.172,-1096.298383576,-1100.8873568931,-1106.8129243801,-1024.3293763661 -gdb_23904,CCC#CC(F)(F)F,4.55804,0.87321,0.84996,3.3213,55.53,-0.289,0.0132,0.3022,1340.073,0.09051,-492.943469,-492.935081,-492.934137,-492.978068,28.378,-1287.6823534861,-1293.9731312111,-1301.0846907081,-1202.4427859441 -gdb_23905,C(CC(F)(F)F)CO,4.67338,0.8579,0.8438,3.1045,50.74,-0.2747,0.0699,0.3446,1315.2539,0.114243,-531.311262,-531.302619,-531.301675,-531.345626,29.744,-1381.4572984461,-1389.3645393551,-1397.6620908621,-1282.4432808451 -gdb_23906,CCCCC(F)(F)F,4.55482,0.85904,0.84528,2.2105,57.81,-0.3339,0.0832,0.417,1382.3428,0.137765,-495.391977,-495.383147,-495.382203,-495.426375,31.009,-1568.4399202301,-1578.0075499531,-1587.4910934701,-1456.3322998351 -gdb_23907,CCNCC(F)(F)F,4.2244,1.03846,1.02095,2.7148,54.73,-0.2367,0.0714,0.3081,1184.6442,0.126529,-511.426036,-511.41736,-511.416415,-511.460379,30.328,-1441.2080779171,-1449.983163773,-1458.8730837761,-1335.443318494 -gdb_23908,CCOCC(F)(F)F,4.58853,0.9657,0.94425,2.8113,51.84,-0.2742,0.0743,0.3485,1239.3326,0.113487,-531.303127,-531.294457,-531.293513,-531.337752,29.387,-1376.3525127311,-1384.242810897,-1392.540362404,-1277.5022749791 -gdb_23909,COCCC(F)(F)F,4.75542,0.90129,0.88878,1.9432,51.37,-0.2657,0.083,0.3487,1283.8739,0.11385,-531.30323,-531.294587,-531.293643,-531.337684,29.28,-1376.4171461581,-1384.3243870671,-1392.6219385741,-1277.4596043671 -gdb_23910,CC1(CC1)C(F)(F)F,2.8466,1.91845,1.63503,2.1259,53.66,-0.2988,0.0915,0.3903,836.8148,0.114662,-494.172009,-494.16424,-494.163296,-494.204231,28.848,-1430.7506404321,-1439.2069517161,-1447.5045032231,-1330.6485222251 -gdb_23911,CC1(CN1)C(F)(F)F,2.90187,1.9287,1.64346,3.1179,50.32,-0.2644,0.0685,0.3329,817.3624,0.103344,-510.209955,-510.202341,-510.201397,-510.242061,27.928,-1305.957925602,-1313.622320528,-1321.3268760301,-1212.160390318 -gdb_23912,CC1(CO1)C(F)(F)F,2.9301,1.94909,1.65154,2.3378,46.77,-0.2884,0.0756,0.364,799.441,0.090405,-530.091226,-530.083646,-530.082702,-530.123438,27.271,-1243.7253480361,-1250.5225255241,-1257.6340850211,-1156.7318928391 -gdb_23913,C1CC1(C(F)(F)F)N,2.90567,1.9157,1.65019,1.0427,50.18,-0.26,0.087,0.3469,813.6506,0.103886,-510.217337,-510.209776,-510.208832,-510.249259,28.342,-1310.59019704,-1318.287849943,-1325.9924054451,-1216.6772001 -gdb_23914,C1CC1(C(F)(F)F)O,2.95656,1.91707,1.66082,1.808,46.82,-0.2793,0.0728,0.3521,796.3765,0.090871,-530.092821,-530.085375,-530.08443,-530.12469,27.639,-1244.726224891,-1251.607488585,-1258.7184205731,-1157.5175341071 -gdb_23915,OC1CC1C(F)(F)F,3.37137,1.6607,1.46744,1.7678,46.87,-0.2586,0.0702,0.3287,844.9843,0.09149,-530.088964,-530.081637,-530.080693,-530.120898,27.085,-1242.3059226781,-1249.261859943,-1256.3734194401,-1155.1380199791 -gdb_23916,CC1CC1C(F)(F)F,3.25067,1.64547,1.44423,2.209,54,-0.2964,0.0779,0.3743,894.1451,0.114996,-494.168657,-494.16088,-494.159936,-494.201229,28.436,-1428.6472302641,-1437.0985214761,-1445.3960729831,-1328.7647402071 -gdb_23917,CC1NC1C(F)(F)F,3.35902,1.60869,1.42809,2.956,50.86,-0.2694,0.0601,0.3295,887.4216,0.103556,-510.207599,-510.199893,-510.198949,-510.240359,27.615,-1304.4795143981,-1312.086178496,-1319.7907339981,-1211.09237 -gdb_23918,CC1OC1C(F)(F)F,3.42221,1.62002,1.44664,2.2977,47.28,-0.2883,0.0712,0.3595,866.2175,0.09072,-530.087946,-530.080345,-530.079401,-530.120645,26.876,-1241.6671185161,-1248.451118315,-1255.562677812,-1154.9792602021 -gdb_23919,CN1CC1C(F)(F)F,3.35649,1.69412,1.49481,1.2894,51,-0.2458,0.0851,0.3309,854.6665,0.10319,-510.196408,-510.188808,-510.187864,-510.22864,27.464,-1297.4570611791,-1305.130241231,-1312.8347967331,-1203.738592029 -gdb_23920,C1CC1CC(F)(F)F,4.16555,1.22902,1.1911,2.0686,53.89,-0.2927,0.0895,0.3822,1023.2247,0.115399,-494.167503,-494.159866,-494.158921,-494.200318,27.778,-1427.923084878,-1436.4622273501,-1444.7591513481,-1328.193079508 -gdb_23921,FC(F)(F)CC1CN1,4.25455,1.25651,1.22278,2.6054,50.59,-0.2549,0.0725,0.3273,984.444,0.104165,-510.206322,-510.198854,-510.197909,-510.238973,26.794,-1303.678185405,-1311.434196645,-1319.138124638,-1210.222642526 -gdb_23922,FC(F)(F)CC1CO1,4.37059,1.23051,1.19954,3.0165,47.2,-0.2807,0.083,0.3637,982.9869,0.091163,-530.087367,-530.079898,-530.078953,-530.120376,26.114,-1241.303790805,-1248.170621792,-1255.28155378,-1154.810460281 -gdb_23923,C1CN1CC(F)(F)F,4.24376,1.28978,1.24541,2.6076,51.17,-0.2513,0.0793,0.3306,973.112,0.103555,-510.197311,-510.189853,-510.188909,-510.22989,26.716,-1298.023701806,-1305.7859881361,-1313.4905436381,-1204.522978279 -gdb_23924,C1CC(C1)C(F)(F)F,3.7138,1.49465,1.35927,2.1985,53.65,-0.3185,0.0809,0.3994,921.4627,0.116107,-494.170733,-494.163382,-494.162438,-494.203105,26.845,-1429.949938948,-1438.6685489941,-1446.966100501,-1329.941947091 -gdb_23925,FC(F)(F)C1CCN1,3.61457,1.66054,1.52635,1.3451,49.89,-0.2395,0.0774,0.3169,840.5554,0.104952,-510.208554,-510.201404,-510.20046,-510.240575,25.999,-1305.078785493,-1313.0343445951,-1320.7389000971,-1211.227911944 -gdb_23926,FC(F)(F)C1CCO1,3.71367,1.64669,1.5031,2.6748,46.49,-0.2692,0.0618,0.3309,834.045,0.092242,-530.087513,-530.080383,-530.079439,-530.11977,25.087,-1241.395407119,-1248.474963657,-1255.586523154,-1154.430189827 -gdb_23927,C1C(CO1)C(F)(F)F,3.78971,1.55457,1.42284,1.532,46.48,-0.2621,0.067,0.329,855.7697,0.092261,-530.085764,-530.078593,-530.077649,-530.118327,24.984,-1240.2978938781,-1247.351722547,-1254.463282044,-1153.5246943401 -gdb_23928,C#CC#Cc1ccc[nH]1,8.98088,0.68283,0.63458,2.0033,105.57,-0.2014,-0.0325,0.1688,1654.5021,0.101636,-362.403449,-362.395506,-362.394562,-362.436253,29.868,-1596.4123889231,-1603.8728434241,-1611.576771417,-1501.1176171651 -gdb_23929,C#CC#Cc1ccco1,9.25398,0.69014,0.64224,1.364,101.16,-0.2147,-0.0475,0.1672,1623.388,0.088869,-382.267912,-382.260206,-382.259261,-382.300611,28.518,-1523.6326400851,-1530.3532614751,-1537.463565954,-1435.0095440151 -gdb_23930,C#CC#Cc1cnc[nH]1,9.53685,0.67903,0.6339,2.9193,99.01,-0.2173,-0.0432,0.174,1631.2949,0.090256,-378.460638,-378.452897,-378.451953,-378.49336,28.501,-1483.6948297801,-1490.3928608461,-1497.503792834,-1394.7259762511 -gdb_23931,C#CC#Cc1cnco1,9.8341,0.68631,0.64154,1.0926,94.87,-0.2313,-0.0593,0.172,1600.3396,0.077543,-398.326576,-398.31905,-398.318105,-398.359201,27.221,-1411.8406567171,-1417.7850494741,-1424.302357948,-1329.5484989481 -gdb_23932,C#CC#Cc1[nH]ccn1,9.33527,0.69478,0.64665,3.6693,99.62,-0.2179,-0.0461,0.1718,1611.5405,0.090127,-378.457809,-378.450092,-378.449148,-378.490516,28.496,-1481.919606819,-1488.632698101,-1495.743630089,-1392.9413406551 -gdb_23933,C#CC#Cc1ncco1,9.61341,0.70253,0.65469,1.498,94.98,-0.2343,-0.0634,0.1709,1580.2953,0.077407,-398.323045,-398.315536,-398.314592,-398.355647,27.232,-1409.624922438,-1415.5799828481,-1422.097918831,-1327.318331962 -gdb_23934,c1cc([nH]c1)C#CC#N,8.95966,0.68051,0.63247,6.0337,96.81,-0.2268,-0.0562,0.1706,1622.4596,0.091713,-378.50394,-378.496447,-378.495503,-378.536589,27.337,-1510.867224498,-1517.7208777961,-1524.831809784,-1421.852562812 -gdb_23935,c1cc(oc1)C#CC#N,9.24379,0.68739,0.63981,5.9886,92.11,-0.2419,-0.0716,0.1703,1592.3652,0.078899,-398.366814,-398.359547,-398.358603,-398.399343,26.046,-1437.090363859,-1443.1972814471,-1449.71521743,-1354.737965226 -gdb_23936,c1c([nH]cn1)C#CC#N,9.51153,0.67653,0.6316,4.611,90.34,-0.2447,-0.0677,0.177,1599.8519,0.080266,-394.559721,-394.552418,-394.551474,-394.592282,26.029,-1397.2661326831,-1403.349832438,-1409.867768421,-1314.5736241721 -gdb_23937,c1c(ocn1)C#CC#N,9.82145,0.68344,0.63898,3.7511,85.83,-0.2612,-0.0842,0.177,1569.8052,0.067507,-414.423927,-414.416828,-414.415884,-414.456381,24.804,-1324.325114032,-1329.6482728791,-1335.573212857,-1248.3030261911 -gdb_23938,c1cnc([nH]1)C#CC#N,9.31451,0.69218,0.6443,6.4407,91.15,-0.2438,-0.0709,0.1729,1580.4737,0.080108,-394.55641,-394.549131,-394.548187,-394.588937,26.049,-1395.188450384,-1401.287210355,-1407.805146338,-1312.474606567 -gdb_23939,c1coc(n1)C#CC#N,9.6079,0.69935,0.6519,5.4772,86.16,-0.2623,-0.0886,0.1737,1550.5251,0.06731,-414.419778,-414.412691,-414.411746,-414.452191,24.874,-1321.721579191,-1327.052268146,-1332.976580615,-1245.6737634811 -gdb_23940,C#CC#Cc1cc[nH]c1,9.06553,0.66961,0.62355,3.7118,100.31,-0.2044,-0.0194,0.185,1675.9153,0.101507,-362.401915,-362.393917,-362.392973,-362.434749,30.119,-1595.449790117,-1602.8757316231,-1610.579659616,-1500.1738436291 -gdb_23941,C#CC#Cc1c[nH]cn1,9.43737,0.68113,0.63528,4.6503,95.58,-0.2142,-0.0285,0.1858,1633.101,0.090088,-378.45806,-378.450317,-378.449372,-378.490756,28.649,-1482.0771115781,-1488.7738876261,-1495.884192105,-1393.0919428151 -gdb_23942,C#CC#Cc1ccoc1,9.36875,0.66663,0.62235,0.8938,94.21,-0.2218,-0.0369,0.185,1657.1637,0.088942,-382.266257,-382.258524,-382.257579,-382.298984,28.654,-1522.5941126901,-1529.2977913371,-1536.408095816,-1433.9885868721 -gdb_23943,C#CC#Cc1cocn1,9.75476,0.67769,0.63367,1.7598,89.74,-0.232,-0.0465,0.1855,1615.352,0.077493,-398.324124,-398.316599,-398.315655,-398.356732,27.333,-1410.3020046491,-1416.2470249151,-1422.764960898,-1327.9991792271 -gdb_23944,c1c[nH]cc1C#CC#N,9.04169,0.66766,0.62175,8.1173,91.85,-0.2311,-0.0434,0.1877,1642.8205,0.09174,-378.503696,-378.496199,-378.495255,-378.536339,27.434,-1510.714112302,-1517.565255564,-1524.676187552,-1421.695685562 -gdb_23945,c1c(nc[nH]1)C#CC#N,9.41681,0.67884,0.6332,8.6804,87.07,-0.2431,-0.0532,0.1899,1600.9586,0.080163,-394.558643,-394.551357,-394.550413,-394.591165,26.111,-1396.5896779811,-1402.684045389,-1409.201981372,-1313.872696619 -gdb_23946,c1cocc1C#CC#N,9.34345,0.66444,0.62033,5.3584,85.8,-0.2496,-0.0615,0.1881,1624.868,0.079,-398.366148,-398.358863,-398.357919,-398.398707,26.145,-1436.672442865,-1442.768065291,-1449.286001274,-1354.338869502 -gdb_23947,c1c(nco1)C#CC#N,9.73386,0.67514,0.63135,5.6681,81.23,-0.2631,-0.0716,0.1915,1584.0383,0.067459,-414.422718,-414.415622,-414.414678,-414.455158,24.908,-1323.566455651,-1328.891497025,-1334.816437003,-1247.535582684 -gdb_23948,C#Cc1cc[nH]c1C#C,1.9583,1.90762,0.96631,2.4438,89.42,-0.2036,-0.0207,0.183,1140.2277,0.100472,-362.392463,-362.384384,-362.38344,-362.42491,31.062,-1589.5185750491,-1596.8936883261,-1604.597616319,-1493.9997825781 -gdb_23949,C#Cc1c(cc[nH]1)C#N,1.95548,1.93416,0.97238,6.1477,82.92,-0.2281,-0.041,0.187,1112.5305,0.090587,-378.499062,-378.491448,-378.490504,-378.531302,28.545,-1507.806235596,-1514.5839603051,-1521.694892293,-1418.5349227291 -gdb_23950,C#Cc1ccoc1C#C,2.00327,1.89951,0.975,0.6213,85.2,-0.2177,-0.0407,0.1771,1118.4459,0.087789,-382.256279,-382.24846,-382.247516,-382.288609,29.632,-1516.3328278881,-1522.9825407611,-1530.093472749,-1427.4781809971 -gdb_23951,C#Cc1c(cco1)C#N,2.00073,1.92553,0.9812,3.7714,78.92,-0.2431,-0.0624,0.1807,1090.8732,0.077753,-398.360514,-398.353119,-398.352175,-398.392655,27.262,-1433.1370571591,-1439.1636535951,-1445.681589578,-1350.5411850341 -gdb_23952,C#Cc1c(nc[nH]1)C#C,2.00376,1.91525,0.97925,3.6064,84.66,-0.2157,-0.0319,0.1837,1112.4429,0.0891,-378.448562,-378.440737,-378.439793,-378.480877,29.586,-1476.117031096,-1482.7623514061,-1489.873283394,-1386.8927814041 -gdb_23953,C#Cc1c(nc[nH]1)C#N,2.01487,1.92936,0.98559,7.0966,78.08,-0.2441,-0.0535,0.1907,1085.1142,0.079022,-394.552985,-394.545588,-394.544643,-394.585104,27.229,-1393.039232059,-1399.0639459681,-1405.581254442,-1310.06936457 -gdb_23954,C#Cc1c(ocn1)C#C,2.05332,1.89763,0.9862,1.4796,80.68,-0.2312,-0.0527,0.1785,1092.7934,0.076465,-398.314247,-398.306656,-398.305712,-398.346466,28.226,-1404.1040982561,-1410.007702928,-1416.5256389111,-1321.5571718331 -gdb_23955,C#Cc1c(nco1)C#N,2.05704,1.91788,0.99251,4.5951,74.28,-0.2606,-0.0756,0.185,1065.6637,0.066263,-414.416181,-414.408985,-414.408041,-414.448217,25.995,-1319.464429318,-1324.726719792,-1330.6516597701,-1243.180042715 -gdb_23956,C#Cc1cc[nH]c1C#N,1.98374,1.90481,0.97174,4.4902,82.75,-0.2315,-0.0428,0.1887,1113.5401,0.090511,-378.496395,-378.488762,-378.487818,-378.528651,28.607,-1506.132669093,-1512.8984711311,-1520.009403119,-1416.8713963701 -gdb_23957,C#Cc1c([nH]cn1)C#N,2.0164,1.92423,0.98462,3.4804,78.14,-0.2436,-0.0551,0.1885,1086.0024,0.078992,-394.550915,-394.543503,-394.542559,-394.583058,27.248,-1391.740288429,-1397.755589703,-1404.273525686,-1308.785481156 -gdb_23958,C#Cc1ccoc1C#N,2.02597,1.90041,0.98059,4.5884,78.4,-0.2482,-0.0643,0.1839,1092.142,0.077716,-398.357576,-398.350174,-398.349229,-398.389729,27.284,-1431.2934357171,-1437.31563959,-1443.832948064,-1348.7050937 -gdb_23959,C#Cc1c(ocn1)C#N,2.06663,1.90612,0.99157,2.6065,74,-0.2618,-0.0774,0.1844,1066.834,0.066237,-414.413751,-414.406543,-414.405599,-414.445809,26.01,-1317.9395824481,-1323.194342814,-1329.119282792,-1241.669001043 -gdb_23960,c1c[nH]c(c1C#N)C#N,1.9869,1.91474,0.97508,7.359,76.39,-0.2597,-0.065,0.1947,1089.0739,0.080395,-394.599725,-394.592502,-394.591558,-394.631786,26.322,-1422.369002719,-1428.5029031941,-1435.020839177,-1339.362739708 -gdb_23961,c1coc(c1C#N)C#N,2.03,1.90977,0.98402,5.9682,72.24,-0.277,-0.088,0.189,1067.8721,0.06745,-414.458193,-414.451162,-414.450218,-414.490163,25.152,-1345.827337426,-1351.1931668851,-1357.118106863,-1269.501535229 -gdb_23962,c1[nH]c(c(n1)C#N)C#N,2.03888,1.91687,0.98799,7.0888,71.71,-0.2768,-0.0786,0.1982,1062.1287,0.068714,-410.651788,-410.644757,-410.643812,-410.683741,25.098,-1306.434832442,-1311.8000343921,-1317.724346861,-1229.738172426 -gdb_23963,c1nc(c(o1)C#N)C#N,2.08322,1.90558,0.99522,4.9567,67.73,-0.2963,-0.1023,0.194,1042.9018,0.055825,-430.511787,-430.504929,-430.503985,-430.543663,23.988,-1230.853883428,-1235.439091691,-1240.771035664,-1160.846469352 -gdb_23964,C#Cc1ccn2c1CC2,3.46896,1.35199,0.98501,3.1066,87.7,-0.1988,0.0218,0.2206,1157.4628,0.125342,-363.586918,-363.579216,-363.578272,-363.619433,29.41,-1711.1982177301,-1720.5870073881,-1729.476927391,-1602.3511340991 -gdb_23965,C#Cc1c2n(cn1)CC2,3.59135,1.3615,0.99979,4.7322,83.34,-0.2094,0.0114,0.2208,1129.5807,0.114095,-379.641638,-379.634244,-379.6333,-379.67368,28.012,-1596.9313388661,-1605.6242210431,-1613.921145041,-1494.1648174451 -gdb_23966,c1cn2c(c1C#N)CC2,3.46604,1.36063,0.98937,6.6091,80.89,-0.227,0.0006,0.2276,1128.0097,0.115524,-379.695711,-379.688497,-379.687553,-379.727846,26.94,-1630.8626330231,-1639.66846682,-1647.965390818,-1528.154469939 -gdb_23967,c1nc(c2n1CC2)C#N,3.58924,1.36968,1.00405,7.8927,76.59,-0.2422,-0.0112,0.2309,1100.8863,0.104105,-395.748473,-395.741522,-395.740578,-395.780254,25.671,-1515.367091537,-1523.448779948,-1531.152707941,-1418.8141642341 -gdb_23968,C#Cc1cc([nH]c1)C#C,6.21332,0.89822,0.78477,2.2582,92.29,-0.2062,-0.009,0.1972,1363.0758,0.100481,-362.392513,-362.384412,-362.383468,-362.424962,31.07,-1589.5499504991,-1596.9112585781,-1604.615186571,-1494.0324130461 -gdb_23969,C#Cc1cc(c[nH]1)C#N,6.24879,0.89926,0.78613,5.8021,84.92,-0.2298,-0.0263,0.2035,1332.0759,0.090567,-378.49942,-378.491782,-378.490838,-378.531652,28.581,-1508.030883818,-1514.7935483111,-1521.904480299,-1418.7545508791 -gdb_23970,C#Cc1cc(oc1)C#C,6.54685,0.90195,0.79273,0.2721,87.57,-0.2216,-0.0304,0.1912,1339.0697,0.087812,-382.255848,-382.248006,-382.247062,-382.288176,29.631,-1516.0623715091,-1522.6976516751,-1529.808583663,-1427.2064696001 -gdb_23971,C#Cc1cc(co1)C#N,6.59683,0.90244,0.79384,3.8197,80.61,-0.245,-0.0498,0.1952,1308.7852,0.077727,-398.360359,-398.352933,-398.351988,-398.392494,27.31,-1433.0397932641,-1439.0469369211,-1445.564245395,-1350.4401560851 -gdb_23972,C#Cc1cc([nH]c1)C#N,6.20138,0.90028,0.78615,3.9071,84.91,-0.2314,-0.0321,0.1994,1332.6539,0.090477,-378.496683,-378.489024,-378.48808,-378.528932,28.655,-1506.3133916851,-1513.062878489,-1520.173810477,-1417.047726399 -gdb_23973,C#Cc1c[nH]c(n1)C#N,5.93458,0.94964,0.81865,5.3473,80.63,-0.2421,-0.0484,0.1937,1276.0306,0.078671,-394.547656,-394.54022,-394.539276,-394.579747,27.426,-1389.6952365981,-1395.695477656,-1402.213413639,-1306.707798857 -gdb_23974,C#Cc1cc(oc1)C#N,6.5236,0.90408,0.79403,4.2601,80.21,-0.2492,-0.0546,0.1946,1309.466,0.077687,-398.357365,-398.349934,-398.348989,-398.389503,27.334,-1431.1610313181,-1437.1650374301,-1443.682345904,-1348.563276666 -gdb_23975,C#Cc1coc(n1)C#N,6.22076,0.95306,0.82645,4.6532,75.89,-0.2612,-0.0725,0.1887,1253.8111,0.065879,-414.409029,-414.40178,-414.400836,-414.441034,26.233,-1314.97648495,-1320.205517447,-1326.1304574251,-1238.672645568 -gdb_23976,C#Cc1c[nH]c(n1)C#C,5.92711,0.94804,0.81731,3.9772,87.59,-0.2177,-0.0233,0.1944,1305.0166,0.088882,-378.446192,-378.438356,-378.437412,-378.478469,29.669,-1474.629834766,-1481.2682524771,-1488.379184465,-1385.3817397321 -gdb_23977,C#Cc1[nH]cc(n1)C#N,5.96497,0.94886,0.81864,7.2047,80.24,-0.2462,-0.0412,0.205,1275.352,0.078825,-394.551123,-394.543716,-394.542772,-394.583198,27.304,-1391.8708103011,-1397.8892491201,-1404.407185103,-1308.873332416 -gdb_23978,C#Cc1coc(n1)C#C,6.22808,0.95137,0.8253,1.547,82.76,-0.2357,-0.0459,0.1899,1281.8039,0.076234,-398.310765,-398.303149,-398.302204,-398.342949,28.335,-1401.919111918,-1407.8070288651,-1414.324337339,-1319.35022268 -gdb_23979,C#Cc1nc(co1)C#N,6.27912,0.9516,0.82637,4.8953,75.83,-0.265,-0.0655,0.1995,1252.8157,0.066029,-414.413207,-414.405983,-414.405039,-414.445206,26.108,-1317.598217552,-1322.8429377741,-1328.767877752,-1241.290613116 -gdb_23980,c1c(c[nH]c1C#N)C#N,6.23922,0.90095,0.78727,3.8967,77.81,-0.2608,-0.0502,0.2106,1302.4141,0.080405,-394.601518,-394.594278,-394.593334,-394.633568,26.326,-1423.494126356,-1429.617359178,-1436.135295161,-1340.4809607461 -gdb_23981,c1c(coc1C#N)C#N,6.57759,0.9041,0.79485,1.5123,73.45,-0.2787,-0.0746,0.2042,1280.0164,0.067466,-414.459614,-414.452563,-414.451619,-414.49157,25.152,-1346.719027715,-1352.0723069941,-1357.997246972,-1270.3844403921 -gdb_23982,c1c(nc(o1)C#N)C#N,6.28036,0.95263,0.82716,3.659,69.1,-0.2971,-0.0931,0.204,1225.7175,0.055568,-430.508904,-430.50202,-430.501076,-430.540729,24.125,-1229.044774981,-1233.6136680101,-1238.945611983,-1159.005357946 -gdb_23983,C#Cc1cc2n(c1)CC2,6.45666,1.01998,0.89079,3.3225,89.24,-0.1976,0.0182,0.2158,1262.9822,0.125339,-363.586759,-363.579062,-363.578117,-363.619109,29.41,-1711.098443799,-1720.4903710021,-1729.379663496,-1602.147821183 -gdb_23984,C#Cc1cn2c(n1)CC2,6.62003,1.05107,0.91765,4.4954,84.53,-0.209,0.0064,0.2154,1220.0007,0.113783,-379.642877,-379.63537,-379.634426,-379.675164,28.198,-1597.708822517,-1606.3307961771,-1614.627720175,-1495.096040801 -gdb_23985,c1c(cn2c1CC2)C#N,6.43911,1.02358,0.89321,7.1288,82.04,-0.2264,-0.0034,0.223,1231.4312,0.115488,-379.695487,-379.688277,-379.687333,-379.727454,26.964,-1630.722071007,-1639.5304148401,-1647.827338838,-1527.908486411 -gdb_23986,c1c(nc2n1CC2)C#N,6.61037,1.05428,0.91992,8.1079,77.4,-0.2418,-0.0167,0.2251,1189.6582,0.103807,-395.749413,-395.742375,-395.741431,-395.78129,25.849,-1515.956949997,-1523.984045125,-1531.687973118,-1419.464263558 -gdb_23987,C#Cc1ccc([nH]1)C#C,5.13991,0.95993,0.80886,1.1455,96.32,-0.2014,-0.026,0.1754,1328.3231,0.100442,-362.394305,-362.386215,-362.385271,-362.426774,30.995,-1590.674446627,-1598.0426573051,-1605.746585298,-1495.1694593541 -gdb_23988,C#Cc1ccc([nH]1)C#N,5.18017,0.96055,0.8103,3.925,88.21,-0.2283,-0.0474,0.1809,1298.6251,0.090454,-378.498302,-378.490662,-378.489718,-378.530564,28.565,-1507.3293287561,-1514.0907382311,-1521.201670219,-1418.0718210871 -gdb_23989,C#Cc1ccc(o1)C#C,5.00398,0.99892,0.83269,0.9283,92.62,-0.2141,-0.0443,0.1697,1285.9276,0.087698,-382.257674,-382.249856,-382.248912,-382.289992,29.564,-1517.2082029431,-1523.8585433251,-1530.969475313,-1428.3460259441 -gdb_23990,C#Cc1ccc(o1)C#N,5.04652,0.99923,0.83408,4.6561,84.55,-0.2422,-0.067,0.1751,1257.3406,0.077588,-398.359196,-398.351794,-398.35085,-398.39132,27.253,-1432.3100002971,-1438.3322041701,-1444.850140153,-1349.7034605191 -gdb_23991,C#Cc1cnc([nH]1)C#C,5.60067,0.9599,0.81946,3.1691,90.77,-0.2177,-0.0378,0.1799,1299.5287,0.089071,-378.448891,-378.441054,-378.44011,-378.481221,29.523,-1476.323481557,-1482.9612717591,-1490.072203747,-1387.1086445 -gdb_23992,C#Cc1cnc([nH]1)C#N,5.61702,0.96168,0.8211,5.1968,83.22,-0.2444,-0.061,0.1834,1270.2722,0.078857,-394.5502,-394.54277,-394.541826,-394.58233,27.282,-1391.2916194941,-1397.2956256061,-1403.813561589,-1308.3286546041 -gdb_23993,C#Cc1cnc(o1)C#C,5.41736,0.9995,0.84382,1.2919,87.04,-0.2324,-0.058,0.1744,1257.1461,0.076374,-398.313286,-398.305692,-398.304747,-398.345483,28.167,-1403.501062107,-1409.4027842521,-1415.920092726,-1320.940330486 -gdb_23994,C#Cc1cnc(o1)C#N,5.44664,1.00036,0.84514,4.9309,79.61,-0.2599,-0.0828,0.177,1229.435,0.065995,-414.411594,-414.404366,-414.403421,-414.443611,26.086,-1316.586045535,-1321.828255721,-1327.75256819,-1240.289736261 -gdb_23995,C#Cc1[nH]c(cn1)C#N,5.63458,0.96073,0.82078,3.5919,82.82,-0.2466,-0.0597,0.1869,1270.1504,0.078961,-394.551374,-394.543954,-394.54301,-394.583515,27.198,-1392.02831506,-1398.038596262,-1404.556532245,-1309.072252769 -gdb_23996,C#Cc1ncc(o1)C#N,5.45738,0.99982,0.84501,3.219,79.08,-0.2634,-0.0812,0.1822,1228.9859,0.066127,-414.413102,-414.405891,-414.404946,-414.445127,25.974,-1317.532329107,-1322.7852069461,-1328.709519415,-1241.241039905 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-gdb_24001,C#Cc1cnc2n1CC2,3.51627,1.40266,1.01566,3.5366,83.7,-0.2111,-0.0047,0.2063,1112.8609,0.114064,-379.644952,-379.637466,-379.636522,-379.677303,28.008,-1599.010903692,-1607.6460550411,-1615.942979039,-1496.438282552 -gdb_24002,C#Cc1ncc2n1CC2,3.44944,1.43509,1.02669,4.2914,84.37,-0.2108,-0.0082,0.2026,1104.1014,0.114187,-379.641319,-379.63395,-379.633006,-379.673318,27.874,-1596.731163495,-1605.4397333971,-1613.736657395,-1493.937659187 -gdb_24003,c1cc(n2c1CC2)C#N,3.34638,1.43005,1.01483,5.2975,82.16,-0.2238,-0.0154,0.2084,1104.5674,0.115519,-379.694458,-379.687233,-379.686289,-379.72664,26.855,-1630.076364246,-1638.8752954441,-1647.172219442,-1527.397694085 -gdb_24004,c1c(n2c(n1)CC2)C#N,3.52217,1.40836,1.01915,4.8031,76.96,-0.2431,-0.0279,0.2152,1085.436,0.104031,-395.749673,-395.742615,-395.74167,-395.781798,25.68,-1516.120102337,-1524.134647285,-1531.837947769,-1419.78303813 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-gdb_24013,C#CC1CC2=CN=CN12,4.12017,1.2556,1.04673,3.802,78.51,-0.2202,0.0098,0.2301,1106.1531,0.114143,-379.631517,-379.62422,-379.623276,-379.663681,27.631,-1590.580320277,-1599.3340708271,-1607.630994825,-1487.8903549541 -gdb_24014,C#CC1CC2=NC=CN12,4.27238,1.24761,1.04248,3.4726,78.02,-0.221,0.0111,0.2321,1108.5616,0.113849,-379.632891,-379.625521,-379.624577,-379.665307,27.811,-1591.442517643,-1600.1504600361,-1608.447384034,-1488.910684588 -gdb_24015,N#CC1CC2=CC=CN12,4.19261,1.24591,1.03051,3.0328,77.54,-0.2176,-0.0019,0.2158,1109.8316,0.114936,-379.679595,-379.67242,-379.671476,-379.711849,26.97,-1620.749697979,-1629.5800046271,-1637.876928625,-1518.116208466 -gdb_24016,N#CC1CC2=CN=CN12,4.16431,1.25965,1.0497,3.3962,73.27,-0.237,-0.0124,0.2246,1078.871,0.103746,-395.734482,-395.727539,-395.726595,-395.766464,25.618,-1506.5876131181,-1514.674321601,-1522.378249594,-1410.160815124 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-gdb_24021,N#CC1CN2C=CC=C12,4.18297,1.21902,1.03018,3.9142,77.64,-0.2203,0.014,0.2342,1117.989,0.115138,-379.681461,-379.674231,-379.673286,-379.713911,26.884,-1621.920629773,-1630.716423426,-1639.012719915,-1519.410132024 -gdb_24022,N#CC1CN2C=CN=C12,4.26364,1.24448,1.05045,5.2336,72.93,-0.2397,0.0043,0.244,1085.0731,0.103726,-395.736996,-395.729965,-395.729021,-395.769199,25.668,-1508.165170744,-1516.196658435,-1523.900586428,-1411.877052239 -gdb_24023,N#CC1CN2C=NC=C12,4.27199,1.2193,1.03474,4.14,73.17,-0.2403,0.005,0.2452,1093.6926,0.103994,-395.736288,-395.729338,-395.728394,-395.768269,25.507,-1507.720894372,-1515.803210292,-1523.507138285,-1411.293468869 -gdb_24024,C#CCc1ccccc1,4.31709,1.04174,0.85276,0.4424,87.37,-0.2409,-0.002,0.2389,1313.8933,0.137065,-347.589789,-347.581839,-347.580895,-347.623503,30.415,-1861.603967413,-1871.7263150921,-1881.2092311,-1747.1318931061 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-gdb_24121,C(C1CN1)C1=NC=CO1,4.69246,0.9616,0.91243,1.7148,74.13,-0.241,0.0028,0.2439,1303.2533,0.138026,-418.010443,-418.002642,-418.001698,-418.044558,28.414,-1691.341322934,-1701.555286927,-1711.038202935,-1576.248642226 -gdb_24122,C(C1CO1)C1=CC=CN1,4.83744,0.99452,0.86258,2.0414,79.29,-0.195,0.0456,0.2406,1326.8341,0.149518,-401.964421,-401.956502,-401.955557,-401.997537,30.066,-1811.0662750801,-1822.095373264,-1832.170657768,-1688.9693389141 -gdb_24123,C(C1CO1)C1=CC=CO1,4.84472,0.9074,0.86316,1.4428,75.32,-0.2162,0.0185,0.2347,1358.1556,0.136452,-421.830032,-421.822133,-421.821189,-421.864018,28.973,-1739.0069065741,-1749.160002194,-1758.642918202,-1624.193467371 -gdb_24124,C(C1CO1)C1=CN=CN1,4.99841,0.99457,0.86706,4.0614,74.61,-0.2157,0.0324,0.2482,1298.0526,0.13833,-418.023725,-418.016033,-418.015089,-418.056694,28.611,-1699.6758974721,-1709.958259946,-1719.441175954,-1583.86409145 -gdb_24125,C(C1CO1)C1=CN=CO1,5.0019,0.90473,0.86797,3.1466,70.85,-0.2391,0.0022,0.2413,1332.0337,0.125204,-437.890182,-437.882465,-437.88152,-437.924045,27.647,-1628.1474015801,-1637.5255235851,-1646.414816079,-1519.634152737 -gdb_24126,C(C1CO1)C1=NC=CN1,4.95992,1.01935,0.88225,2.8036,74.57,-0.2143,0.0328,0.247,1284.0276,0.1382,-418.026331,-418.01863,-418.017685,-418.059329,28.727,-1701.3111859261,-1711.587900819,-1721.070189318,-1585.517577665 -gdb_24127,C(C1CO1)C1=NC=CO1,4.96035,0.92988,0.8946,2.4516,70.74,-0.2398,0.004,0.2438,1310.4062,0.125146,-437.891392,-437.883703,-437.882758,-437.925123,27.72,-1628.90668747,-1638.302379727,-1647.191672221,-1520.310607439 -gdb_24128,c1cc([nH]c1)CN2CC2,4.85168,0.9327,0.87826,1.7,83.32,-0.1946,0.0474,0.2419,1368.788,0.161519,-382.073669,-382.065573,-382.064629,-382.107204,30.825,-1867.349439817,-1879.156021652,-1889.82492967,-1738.7778657891 -gdb_24129,c1cc(oc1)CN2CC2,3.73382,1.13426,1.08747,1.5349,78.24,-0.2212,0.0095,0.2307,1177.3593,0.149052,-401.939133,-401.931304,-401.93036,-401.97235,29.58,-1795.1978274881,-1806.2834014821,-1816.359313495,-1673.164269731 -gdb_24130,c1c([nH]cn1)CN2CC2,5.0109,0.92698,0.88026,3.677,78.69,-0.2157,0.0334,0.2492,1344.9589,0.150296,-398.132832,-398.124943,-398.123999,-398.166292,29.408,-1755.87058344,-1766.917879385,-1776.993791398,-1633.629320204 -gdb_24131,c1c(ocn1)CN2CC2,5.12173,0.97584,0.87186,2.5516,75.03,-0.2398,0.0003,0.2401,1310.9157,0.137602,-418.000015,-417.992317,-417.991372,-418.03338,28.234,-1684.7976590821,-1695.0762565021,-1704.558545001,-1569.2343466241 -gdb_24132,c1cnc([nH]1)CN2CC2,5.03776,0.95494,0.88926,2.9903,78.54,-0.2131,0.037,0.2501,1331.1674,0.150283,-398.135412,-398.127554,-398.12661,-398.168714,29.475,-1757.48955666,-1768.556305384,-1778.632217397,-1635.1491470021 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-gdb_24137,c1coc(n1)NC2CC2,5.4447,0.96601,0.85517,1.6987,75.33,-0.2011,0.0311,0.2322,1333.2325,0.137714,-418.019368,-418.011544,-418.0106,-418.052553,29.372,-1696.941840759,-1707.1413720451,-1716.624288053,-1581.265576681 -gdb_24138,c1cc([nH]c1)OC2CC2,5.2596,0.96854,0.85758,1.2207,78.86,-0.1801,0.0615,0.2416,1347.7583,0.148574,-401.955638,-401.94752,-401.946576,-401.989089,31.062,-1805.5548635331,-1816.459087426,-1826.534999439,-1683.668142882 -gdb_24139,c1cc(oc1)OC2CC2,5.0133,0.99257,0.93396,1.0883,75.18,-0.2009,0.0299,0.2308,1283.1265,0.136084,-421.824709,-421.816857,-421.815913,-421.858647,29.426,-1735.6666761671,-1745.8492647101,-1755.332180718,-1620.823116532 -gdb_24140,c1c([nH]cn1)OC2CC2,5.3715,0.97375,0.86468,3.2013,74.51,-0.1994,0.0448,0.2442,1317.638,0.137441,-418.013682,-418.005837,-418.004893,-418.046963,29.506,-1693.3738245851,-1703.560178182,-1713.04309419,-1577.757801371 -gdb_24141,c1c(ocn1)OC2CC2,5.1526,0.9854,0.93911,2.723,70.86,-0.2235,0.0106,0.2341,1259.4564,0.124801,-437.883672,-437.876006,-437.875061,-437.917587,28.066,-1624.0623179901,-1633.472442954,-1642.361735448,-1515.5816996151 -gdb_24142,c1cnc([nH]1)OC2CC2,5.45532,0.98013,0.88162,2.2113,74.71,-0.2004,0.0511,0.2515,1312.5502,0.137385,-418.022162,-418.014277,-418.013332,-418.055567,29.627,-1698.695100905,-1708.856354142,-1718.338642641,-1583.156888807 -gdb_24143,c1coc(n1)OC2CC2,5.56256,0.99186,0.89412,0.3358,70.84,-0.2212,0.0238,0.245,1284.1443,0.125099,-437.892133,-437.884572,-437.883628,-437.925274,28.037,-1629.371671639,-1638.847685048,-1647.737605051,-1520.405361298 -gdb_24144,c1c[nH]cc1CC2CC2,4.58798,0.86502,0.8208,1.8281,85.37,-0.1992,0.0507,0.2499,1464.2473,0.173014,-366.035686,-366.027271,-366.026327,-366.069867,32.232,-1992.1189368141,-2004.6145235311,-2015.876427554,-1857.5753596331 -gdb_24145,c1c(nc[nH]1)CC2CC2,4.7758,0.9206,0.83209,3.4499,81.63,-0.2163,0.0361,0.2524,1405.0063,0.161689,-382.097935,-382.089767,-382.088823,-382.131859,30.839,-1882.5765732111,-1894.3379743981,-1905.006882416,-1754.2491001841 -gdb_24146,c1cocc1CC2CC2,4.66385,0.86142,0.82398,0.7956,80.9,-0.2185,0.0236,0.242,1443.2476,0.160552,-385.903711,-385.895574,-385.89463,-385.937736,30.722,-1921.5743750341,-1933.3558565091,-1944.024764527,-1793.670470582 -gdb_24147,c1c(nco1)CC2CC2,5.15313,0.8974,0.79862,1.3938,76.5,-0.2376,0.0087,0.2463,1415.2704,0.149241,-401.967361,-401.959461,-401.958517,-402.000911,29.449,-1812.91115154,-1823.9521723951,-1834.028084408,-1691.08655428 -gdb_24148,C(C1CN1)C1=CNC=N1,3.66536,1.11437,1.07322,4.246,77,-0.2275,0.0227,0.2502,1186.1294,0.150994,-398.139362,-398.131532,-398.130588,-398.172551,29.566,-1759.96821721,-1771.052536186,-1781.128448199,-1637.556899035 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-gdb_24161,c1cocc1NC2CC2,4.99463,0.94343,0.84166,1.8095,78.32,-0.1851,0.0323,0.2174,1364.8918,0.14854,-401.94449,-401.936276,-401.935332,-401.97817,31.148,-1798.559393201,-1809.4033762301,-1819.479288243,-1676.816372111 -gdb_24162,c1c(nco1)NC2CC2,5.4101,0.93875,0.83019,1.5183,74.54,-0.1993,0.0132,0.2125,1353.2885,0.13783,-418.013894,-418.006139,-418.005195,-418.046971,29.235,-1693.506856493,-1703.7496859001,-1713.232601908,-1577.762821443 -gdb_24163,c1c[nH]cc1OC2CC2,5.19272,0.96524,0.85419,2.4153,78.67,-0.1887,0.0513,0.24,1349.1776,0.1486,-401.95243,-401.944336,-401.943392,-401.985682,31.128,-1803.5418146611,-1814.4610987701,-1824.537010783,-1681.530219719 -gdb_24164,c1c(nc[nH]1)OC2CC2,5.40115,0.97079,0.87891,2.7226,75.23,-0.1954,0.0327,0.2281,1315.0462,0.137355,-418.017391,-418.009517,-418.008573,-418.050948,29.613,-1695.701255466,-1705.869411302,-1715.35232731,-1580.258424736 -gdb_24165,c1cocc1OC2CC2,5.2596,0.96677,0.85774,0.9341,74.3,-0.2083,0.0248,0.2331,1327.0589,0.136319,-421.820105,-421.812375,-421.811431,-421.853136,29.42,-1732.7776247311,-1743.036769372,-1752.5196853801,-1617.364914433 -gdb_24166,c1c(nco1)OC2CC2,5.47919,0.96692,0.8807,0.3287,70.9,-0.2164,0.0035,0.2199,1295.2751,0.124911,-437.884934,-437.877307,-437.876362,-437.918468,28.163,-1624.8542343481,-1634.288832163,-1643.178124657,-1516.134535044 -gdb_24167,c1ccn(c1)CC2CC2,4.61178,0.93288,0.85635,2.1231,85.45,-0.1987,0.0467,0.2455,1403.0066,0.172962,-366.03126,-366.022979,-366.022034,-366.06553,31.577,-1989.34158198,-2001.9212549031,-2013.182531417,-1854.8538531001 -gdb_24168,c1cn(cn1)CC2CC2,4.9874,0.92307,0.83053,4.1526,80.98,-0.2188,0.0335,0.2523,1396.5038,0.161891,-382.091116,-382.083074,-382.082129,-382.125042,30.132,-1878.29758934,-1890.1380566611,-1900.80633717,-1749.971371331 -gdb_24169,C(C1CN1)N1C=CN=C1,4.73988,0.94048,0.89253,4.2748,77.51,-0.2244,0.0283,0.2527,1331.4583,0.150591,-398.129082,-398.121186,-398.120242,-398.162979,29.135,-1753.51742469,-1764.5603280721,-1774.636240085,-1631.5503828871 -gdb_24170,C(C1CO1)N1C=CC=C1,5.01648,0.96089,0.85153,3.0572,78.89,-0.2013,0.0442,0.2455,1346.2439,0.148959,-401.952994,-401.944984,-401.94404,-401.986937,29.817,-1803.895729737,-1814.867724602,-1824.943636615,-1682.317743514 -gdb_24171,C(C1CO1)N1C=CN=C1,5.09897,0.9701,0.86163,5.2053,74.09,-0.2209,0.0299,0.2508,1313.9999,0.137747,-418.011726,-418.003887,-418.002943,-418.045853,28.44,-1692.1464169811,-1702.336535632,-1711.81945164,-1577.0612663811 -gdb_24172,c1ccn2cccc2c1,3.95677,1.68428,1.1814,1.0945,88.27,-0.1823,-0.0183,0.164,987.7576,0.128932,-363.695659,-363.689482,-363.688538,-363.725892,26.016,-1779.434173899,-1789.779914782,-1798.669834785,-1669.15511473 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-gdb_24389,c1c[nH]c2c1CN=CO2,3.77145,1.64686,1.15437,2.5413,71.74,-0.1917,0.0118,0.2035,985.4547,0.116428,-416.847699,-416.841004,-416.840059,-416.878814,26.344,-1589.560618152,-1598.691501611,-1606.9877981,-1485.956372216 -gdb_24390,c1coc2c1CN=CO2,3.81783,1.67389,1.172,1.2882,67.49,-0.2084,-0.0042,0.2042,960.3974,0.104099,-436.715437,-436.709089,-436.708145,-436.746349,24.709,-1518.8359612891,-1527.296037627,-1534.99996562,-1421.841895159 -gdb_24391,c1[nH]c2c(n1)CN=CO2,3.80356,1.69286,1.17991,3.5871,67.35,-0.2074,0.0029,0.2102,951.8765,0.1051,-432.904781,-432.898365,-432.897421,-432.935699,24.913,-1476.7759155461,-1485.192693763,-1492.896621756,-1379.425424304 -gdb_24392,c1nc2c(o1)OC=NC2,3.84544,1.7196,1.19694,1.0231,63.22,-0.2256,-0.0157,0.2099,927.8591,0.092629,-452.772935,-452.766791,-452.765847,-452.803713,23.484,-1406.3123024271,-1414.011210348,-1421.122142336,-1315.611524058 -gdb_24393,c1c[nH]c2c1OC=NC2,3.76063,1.64628,1.1531,2.8372,71.87,-0.1964,0.0175,0.2139,985.7167,0.116587,-416.848078,-416.841422,-416.840478,-416.879183,26.148,-1589.798444063,-1598.953800373,-1607.250724371,-1486.187923037 -gdb_24394,c1[nH]c2c(n1)OC=NC2,3.81775,1.69348,1.1816,3.9425,67.47,-0.2102,0.0076,0.2178,951.1778,0.105445,-432.90889,-432.902537,-432.901592,-432.939776,24.583,-1479.354350027,-1487.810661311,-1495.513961795,-1381.983778497 -gdb_24395,c1coc2c1OC=NC2,3.78614,1.67283,1.16852,1.433,67.62,-0.2133,0.0001,0.2134,961.3184,0.104102,-436.71426,-436.707922,-436.706978,-436.745168,24.641,-1518.0973831961,-1526.563734624,-1534.267662617,-1421.10080703 -gdb_24396,c1nc2c(o1)CN=CO2,3.84019,1.71974,1.19653,1.509,63.34,-0.2288,-0.0148,0.214,927.7339,0.092827,-452.775253,-452.769142,-452.768198,-452.806009,23.275,-1407.7668682891,-1415.486484007,-1422.597415995,-1317.052284722 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-gdb_24405,c1[nH]c2c(n1)C=CCO2,3.7393,1.6749,1.17772,2.8206,74.62,-0.1827,-0.0042,0.1786,977.0436,0.116293,-416.84469,-416.838092,-416.837148,-416.875587,26.16,-1587.6724435711,-1596.864195403,-1605.161119401,-1483.9314006731 -gdb_24406,c1nc2c(o1)OCC=C2,3.77971,1.69929,1.19242,1.6916,69.94,-0.1977,-0.0185,0.1792,953.934,0.103756,-436.713343,-436.70697,-436.706026,-436.74417,24.813,-1517.5219574431,-1525.966346056,-1533.670274049,-1420.474553048 -gdb_24407,c1c[nH]c2c1C=CCO2,3.707,1.63453,1.15591,1.1462,78.93,-0.1716,0.0053,0.1769,1008.735,0.127634,-400.787483,-400.780637,-400.779693,-400.818508,27.576,-1700.3787075521,-1710.304017405,-1719.193937408,-1590.340611839 -gdb_24408,c1coc2c1C=CCO2,3.75173,1.65894,1.17113,1.4719,74.1,-0.1854,-0.0088,0.1766,984.8031,0.115233,-420.655321,-420.648771,-420.647827,-420.686208,26.036,-1629.7168015891,-1638.9393013621,-1647.23622536,-1526.3296737671 -gdb_24409,c1c[nH]c2c1N=COC2,3.79568,1.62043,1.14372,3.8086,73.81,-0.1909,0.0037,0.1946,991.3311,0.116287,-416.84822,-416.841312,-416.840368,-416.881051,26.175,-1589.8875503411,-1598.8847743831,-1607.181698381,-1487.360109849 -gdb_24410,c1[nH]c2c(n1)N=COC2,3.85227,1.66316,1.17013,5.4471,69.29,-0.2034,-0.0071,0.1963,957.608,0.105086,-432.906612,-432.900044,-432.8991,-432.938226,24.698,-1477.924884525,-1486.246281374,-1493.950209367,-1381.011139547 -gdb_24411,c1coc2c1N=COC2,3.8273,1.64582,1.15925,1.4377,68.91,-0.2076,-0.0147,0.193,966.7307,0.103952,-436.714866,-436.708349,-436.707405,-436.746405,24.653,-1518.47765365,-1526.8316809671,-1534.53560896,-1421.877035663 -gdb_24412,c1nc2c(o1)COC=N2,3.88078,1.68837,1.18525,3.2797,64.56,-0.2215,-0.027,0.1945,933.877,0.092615,-452.774039,-452.767761,-452.766817,-452.805259,23.343,-1407.0050723631,-1414.619894078,-1421.730826066,-1316.581652972 -gdb_24413,c1c[nH]c2c1COCC2,3.49633,1.51011,1.09395,2.6127,78.45,-0.1957,0.0451,0.2408,1079.6874,0.151675,-401.99103,-401.983879,-401.982935,-402.022458,28.688,-1827.7636620611,-1839.2746871571,-1849.35059917,-1704.607490703 -gdb_24414,c1coc2c1COCC2,3.52741,1.53045,1.10751,0.8648,74.22,-0.2133,0.0201,0.2335,1054.945,0.139197,-421.859853,-421.852989,-421.852045,-421.891119,27.236,-1757.7198524631,-1768.522419898,-1778.005335906,-1641.1995887801 -gdb_24415,c1[nH]c2c(n1)COCC2,3.52953,1.55038,1.1183,4.0421,74.09,-0.2127,0.0306,0.2434,1044.9371,0.140406,-418.05093,-418.044029,-418.043084,-418.082198,27.289,-1716.7472798171,-1727.5260019101,-1737.0082904091,-1599.8680809861 -gdb_24416,c1nc2c(o1)CCOC2,3.55765,1.56997,1.1311,1.9247,69.94,-0.233,0.0031,0.236,1021.3186,0.127858,-437.920415,-437.913752,-437.912807,-437.95156,25.977,-1647.1188811771,-1657.158397668,-1666.047690162,-1536.900062872 -gdb_24417,c1c[nH]c2c1CCOC2,3.4907,1.51102,1.09379,1.9277,78.36,-0.1959,0.0444,0.2403,1080.0443,0.151585,-401.98944,-401.982263,-401.981319,-402.020902,28.737,-1826.7659227511,-1838.260632613,-1848.336544626,-1703.631086699 -gdb_24418,c1[nH]c2c(n1)CCOC2,3.52985,1.54806,1.11694,3.1374,74.07,-0.2128,0.0302,0.243,1045.6885,0.140306,-418.049696,-418.042771,-418.041827,-418.080996,27.339,-1715.9729337111,-1726.7365955881,-1736.2195115961,-1599.1138151681 -gdb_24419,c1coc2c1CCOC2,3.51837,1.5336,1.10831,1.3283,74.11,-0.2137,0.0195,0.2332,1054.9714,0.139139,-421.858171,-421.851292,-421.850348,-421.88946,27.262,-1756.6643823251,-1767.4575371251,-1776.9404531331,-1640.158551349 -gdb_24420,c1nc2c(o1)COCC2,3.5542,1.57004,1.13076,1.0898,69.88,-0.2332,0.0027,0.2359,1021.7029,0.127794,-437.919066,-437.912388,-437.911443,-437.950236,26.006,-1646.2723715361,-1656.3024753921,-1665.1917678861,-1536.0692409561 -gdb_24421,c1c[nH]c2c1CCCC2,3.30106,1.49149,1.07179,1.6981,85.6,-0.188,0.0512,0.2392,1135.8444,0.175663,-366.077554,-366.070169,-366.069224,-366.109106,30.276,-2018.3914836261,-2031.5334046131,-2042.794681127,-1882.1981852841 -gdb_24422,c1[nH]c2c(n1)CCCC2,3.33211,1.52939,1.09445,3.4465,81.2,-0.2044,0.0375,0.2419,1100.9381,0.164432,-382.138825,-382.131691,-382.130747,-382.17022,28.866,-1908.2354162211,-1920.6456617141,-1931.314569732,-1778.3209729331 -gdb_24423,c1coc2c1CCCC2,3.32737,1.51252,1.0852,0.856,81.28,-0.2051,0.0272,0.2323,1110.6492,0.163233,-385.947536,-385.940442,-385.939498,-385.978928,28.805,-1949.0749569591,-1961.5109303211,-1972.179838339,-1819.5188213101 -gdb_24424,c1nc2c(o1)CCCC2,3.35519,1.55003,1.1072,1.9439,76.93,-0.2241,0.0109,0.2351,1076.8019,0.151944,-402.00968,-402.002787,-402.001843,-402.040955,27.533,-1839.4667049111,-1851.1396273291,-1861.215539342,-1716.2145246761 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-gdb_24601,c1cnc([nH]1)C2COC2,4.45742,1.14796,1.05046,1.7802,74.03,-0.2189,0.026,0.2448,1150.8661,0.13912,-418.021141,-418.013781,-418.012837,-418.053664,27.664,-1698.054414216,-1708.5451096781,-1718.028025686,-1581.9627391801 -gdb_24602,c1coc(n1)C2COC2,5.03983,1.01623,0.96395,2.7453,70.82,-0.2433,-0.0045,0.2388,1217.8746,0.12625,-437.890426,-437.883019,-437.882075,-437.92425,26.608,-1628.300513776,-1637.8731635711,-1646.763083574,-1519.762792082 -gdb_24603,c1c[nH]cc1C2CCC2,4.75678,0.94113,0.89668,1.8292,86.1,-0.1975,0.0457,0.2432,1367.6041,0.173765,-366.038526,-366.030469,-366.029525,-366.072771,31.201,-1993.9010623741,-2006.6212973131,-2017.883201336,-1859.3976457691 -gdb_24604,c1c(nc[nH]1)C2CCC2,4.7996,0.99919,0.89712,3.2599,81.68,-0.2145,0.0361,0.2506,1321.8884,0.162458,-382.100513,-382.092695,-382.091751,-382.134143,29.831,-1884.194291413,-1896.1753207501,-1906.844228768,-1755.6823307401 -gdb_24605,c1cocc1C2CCC2,4.75095,0.98296,0.87054,0.8637,81.15,-0.2176,0.0242,0.2418,1343.2419,0.161383,-385.906575,-385.898831,-385.897887,-385.939832,29.703,-1923.37156081,-1935.3996533221,-1946.06856134,-1794.9857294461 -gdb_24606,c1c(nco1)C2CCC2,4.85267,1.005,0.89402,1.2629,77.1,-0.2366,0.0075,0.2441,1301.6039,0.150028,-401.969765,-401.962199,-401.961255,-402.002928,28.445,-1814.4196831761,-1825.6702920371,-1835.74620405,-1692.3522399331 -gdb_24607,C1CC(O1)C1=CNC=C1,4.67663,1.03835,0.93549,1.9658,78.59,-0.2024,0.0447,0.2472,1267.3557,0.150012,-401.962074,-401.954255,-401.95331,-401.995439,29.423,-1809.593511457,-1820.685360541,-1830.760645045,-1687.652825032 -gdb_24608,C1CC(O1)C1=CNC=N1,4.72212,1.07589,0.96024,2.8902,74.16,-0.2188,0.0324,0.2511,1222.0731,0.138702,-418.023479,-418.01588,-418.014936,-418.056739,28.031,-1699.5215302581,-1709.862251069,-1719.345167077,-1583.892329355 -gdb_24609,C1CC(O1)C1=COC=C1,4.68873,1.05009,0.93719,2.0293,73.87,-0.2214,0.0195,0.2409,1243.1909,0.137542,-421.828892,-421.821338,-421.820394,-421.862074,27.952,-1738.2915463141,-1748.6611325391,-1758.1440485471,-1622.973589875 -gdb_24610,C1CC(O1)C1=COC=N1,4.75202,1.08127,0.96258,1.2635,69.62,-0.2409,0.0031,0.244,1200.4333,0.126215,-437.891536,-437.884162,-437.883218,-437.924644,26.68,-1628.997048766,-1638.590406358,-1647.480326361,-1520.010030628 -gdb_24611,c1c[nH]cc1N2CCC2,4.89497,1.05613,0.89725,1.4075,83.72,-0.1666,0.0556,0.2222,1296.3502,0.161821,-382.077494,-382.069468,-382.068524,-382.110522,30.75,-1869.749661742,-1881.600169207,-1892.269077225,-1740.859940651 -gdb_24612,c1c(nc[nH]1)N2CCC2,4.99689,1.08986,0.92407,2.7559,79.89,-0.1746,0.0407,0.2153,1251.627,0.150739,-398.142529,-398.134775,-398.133831,-398.175339,29.248,-1761.9555382131,-1773.087547873,-1783.163459886,-1639.3063941271 -gdb_24613,c1cocc1N2CCC2,4.98644,1.05042,0.89572,1.8176,79.3,-0.1847,0.0297,0.2145,1279.7267,0.149546,-401.94589,-401.938201,-401.937256,-401.97873,29.091,-1799.4379058011,-1810.6113310551,-1820.686615559,-1677.167777151 -gdb_24614,c1c(nco1)N2CCC2,5.09492,1.08199,0.92077,1.6981,75.49,-0.1929,0.0131,0.206,1236.7543,0.138373,-418.011843,-418.00434,-418.003396,-418.044555,27.792,-1692.219835534,-1702.6207972091,-1712.103713217,-1576.246759699 -gdb_24615,c1c[nH]cc1C2COC2,4.80861,0.96306,0.90852,3.1084,77.98,-0.2065,0.0366,0.2431,1300.4365,0.150091,-401.957085,-401.949223,-401.948279,-401.990929,29.313,-1806.4628690561,-1817.527735253,-1827.603647266,-1684.822759442 -gdb_24616,c1c(nc[nH]1)C2COC2,4.91089,0.98363,0.93066,3.9924,73.88,-0.2236,0.0234,0.2471,1260.7072,0.138686,-418.01866,-418.010988,-418.010044,-418.052787,27.94,-1696.4975643871,-1706.7924770411,-1716.275393049,-1581.4124137871 -gdb_24617,c1cocc1C2COC2,4.88657,0.95998,0.90847,1.7595,73.48,-0.2257,0.0092,0.235,1282.6617,0.137542,-421.823541,-421.815892,-421.814948,-421.858095,27.866,-1734.933745655,-1745.2437185251,-1754.726634533,-1620.476731564 -gdb_24618,c1c(nco1)C2COC2,4.88894,1.01663,0.91306,1.7057,69.28,-0.2468,-0.0018,0.245,1237.8267,0.12617,-437.886559,-437.879089,-437.878145,-437.920565,26.624,-1625.873936473,-1635.4070532011,-1644.296973204,-1517.4504214171 -gdb_24619,c1ccn(c1)C2CCC2,4.78195,1.00117,0.95288,2.0676,86.05,-0.1999,0.0459,0.2458,1308.2609,0.173718,-366.036087,-366.028267,-366.027323,-366.069139,30.608,-1992.370567923,-2005.2395224951,-2016.501426518,-1857.1185330811 -gdb_24620,c1cn(cn1)C2CCC2,4.8909,1.00258,0.95849,4.0655,81.1,-0.2188,0.0314,0.2502,1282.4943,0.162561,-382.095075,-382.087425,-382.086481,-382.128283,29.193,-1880.781897471,-1892.8683483201,-1903.537256338,-1752.005128 -gdb_24621,c1ccn(c1)C2COC2,4.80102,1.03314,0.97153,1.2146,78.13,-0.209,0.0354,0.2444,1237.9451,0.1498,-401.951681,-401.943965,-401.943021,-401.985318,28.789,-1803.07181042,-1814.228292931,-1824.304204944,-1681.3018064431 -gdb_24622,c1cn(cn1)C2COC2,4.91879,1.03238,0.97553,3.1679,73.32,-0.2283,0.0203,0.2486,1214.4855,0.138589,-418.009806,-418.002278,-418.001334,-418.043376,27.405,-1690.9415997011,-1701.326873651,-1710.809789659,-1575.506926588 -gdb_24623,c1cc2n(c1)C3(C2)CC3,4.05556,1.38083,1.13167,2.1321,84.51,-0.1957,0.054,0.2497,1092.3012,0.14946,-364.797368,-364.790043,-364.789098,-364.829407,29.205,-1842.9148668661,-1854.3173329051,-1864.392617409,-1720.3981271791 -gdb_24624,c1c2n(cn1)C3(C2)CC3,4.17173,1.37258,1.13482,4.2224,79.82,-0.2148,0.04,0.2548,1070.4043,0.138425,-380.853888,-380.846842,-380.845897,-380.885489,27.737,-1729.777504202,-1740.4658649991,-1749.948153498,-1613.3632895401 -gdb_24625,c1cn2c(n1)CC23CC3,4.19084,1.38322,1.14367,3.9636,79.52,-0.2136,0.0421,0.2557,1066.2508,0.13812,-380.854999,-380.847858,-380.846913,-380.886966,27.944,-1730.4746667011,-1741.103414143,-1750.585702642,-1614.290120333 -gdb_24626,c1cc2n(c1)CC23CC3,4.20071,1.31858,1.09891,2.0371,85.39,-0.1908,0.0529,0.2438,1118.0521,0.149812,-364.796611,-364.789239,-364.788295,-364.828816,29.049,-1842.439842553,-1853.8128156691,-1863.888727682,-1720.0272693601 -gdb_24627,c1cn2c(n1)C3(C2)CC3,4.21763,1.36008,1.12862,3.6484,80.54,-0.2091,0.0414,0.2505,1080.2977,0.138545,-380.855092,-380.847896,-380.846952,-380.887235,27.759,-1730.533025038,-1741.1272594851,-1750.610175493,-1614.458920254 -gdb_24628,c1c2n(cn1)CC23CC3,4.32409,1.31214,1.10254,4.1351,80.64,-0.2098,0.0401,0.2498,1095.0321,0.138793,-380.853178,-380.846111,-380.845167,-380.884834,27.595,-1729.331972812,-1740.0071559201,-1749.490071928,-1612.9522711451 -gdb_24629,C1NC11CN2C=CC=C12,4.27364,1.32997,1.10345,0.9309,81.86,-0.1984,0.0415,0.2399,1090.957,0.138701,-380.83936,-380.832215,-380.831271,-380.871185,28.055,-1720.66105345,-1731.287290856,-1740.770206864,-1604.387400804 -gdb_24630,C1NC11CN2C=CN=C12,4.2923,1.37169,1.133,2.4473,77.06,-0.2159,0.0294,0.2453,1053.8502,0.127404,-396.897302,-396.890331,-396.889387,-396.929061,26.778,-1608.416008584,-1618.262252303,-1627.152172306,-1498.478314311 -gdb_24631,C1NC11CN2C=NC=C12,4.40312,1.32302,1.10673,2.7845,77.09,-0.2171,0.0302,0.2474,1068.3374,0.127603,-396.895358,-396.888477,-396.887532,-396.926857,26.638,-1607.196131088,-1617.0988506171,-1625.988143111,-1497.095284475 -gdb_24632,C1OC11CN2C=CC=C12,4.37854,1.32648,1.10105,2.2179,78.05,-0.2067,0.0337,0.2404,1074.8701,0.125935,-400.72098,-400.71398,-400.713035,-400.752644,27.237,-1658.647476525,-1668.4761499921,-1677.365442486,-1549.010359063 -gdb_24633,C1OC11CN2C=CN=C12,4.40522,1.36542,1.12968,3.8676,73.28,-0.2249,0.0191,0.2439,1038.7308,0.114572,-416.776987,-416.770178,-416.769234,-416.808496,25.986,-1545.1882017441,-1554.2475491771,-1562.544473175,-1441.831194354 -gdb_24634,C1OC11CN2C=NC=C12,4.51517,1.31948,1.10431,3.6501,73.22,-0.2259,0.0227,0.2485,1052.32,0.114793,-416.776311,-416.769555,-416.76861,-416.807721,25.847,-1544.7640056601,-1553.85661107,-1562.152907559,-1441.3448748791 -gdb_24635,c1ccc(cc1)C2CC2,4.25536,1.10136,0.93991,0.4876,90.87,-0.2251,0.0023,0.2274,1275.6169,0.162416,-348.812162,-348.804709,-348.803765,-348.844408,29.737,-2000.802406356,-2013.0137314961,-2023.682639514,-1872.038187065 -gdb_24636,c1cnccc1C2CC2,4.43923,1.09867,0.94636,2.9161,86.18,-0.2476,-0.018,0.2297,1247.4139,0.150942,-364.861195,-364.853872,-364.852928,-364.893449,28.58,-1882.9668838091,-1894.3706048661,-1904.446516879,-1760.5850585571 -gdb_24637,c1cc(cnc1)C2CC2,4.32504,1.11957,0.95654,2.4081,86.45,-0.2379,-0.0173,0.2206,1241.1231,0.150873,-364.859521,-364.852191,-364.851247,-364.891771,28.633,-1881.916433743,-1893.3157622371,-1903.39167425,-1759.5320984551 -gdb_24638,c1cnc(cn1)C2CC2,4.40389,1.15304,0.98475,0.9788,83.02,-0.2426,-0.0425,0.2001,1199.4316,0.138862,-380.906703,-380.899475,-380.898531,-380.938887,27.77,-1762.919392037,-1773.4935461961,-1782.976462204,-1646.8710151221 -gdb_24639,c1c(cncn1)C2CC2,4.46607,1.12438,0.9668,3.0158,81.63,-0.2462,-0.0371,0.2091,1212.0973,0.139142,-380.910218,-380.90297,-380.902026,-380.942487,27.673,-1765.125086172,-1775.686690151,-1785.169606159,-1649.1300475221 -gdb_24640,c1ccnc(c1)C2CC2,4.33677,1.13563,0.96877,1.7045,86.86,-0.2377,-0.0162,0.2215,1232.2407,0.150736,-364.862531,-364.855206,-364.854262,-364.89471,28.721,-1883.805235833,-1895.2077018721,-1905.283613885,-1761.376347406 -gdb_24641,c1cnc(nc1)C2CC2,4.44366,1.19311,1.0153,1.2843,82.9,-0.244,-0.0346,0.2094,1174.5634,0.13907,-380.918194,-380.91099,-380.910046,-380.950295,27.696,-1770.1300979561,-1780.7193123311,-1790.202228339,-1654.029637794 -gdb_24642,c1cnc(cn1)C2CC2,4.40389,1.15304,0.98475,0.9788,83.02,-0.2426,-0.0425,0.2001,1199.4315,0.138862,-380.906703,-380.899475,-380.898531,-380.938887,27.77,-1762.919392037,-1773.4935461961,-1782.976462204,-1646.8710151221 -gdb_24643,c1cncnc1C2CC2,4.52552,1.13403,0.97648,2.8417,81.84,-0.2465,-0.0318,0.2147,1203.6514,0.139156,-380.914634,-380.907412,-380.906467,-380.946811,27.676,-1767.896165916,-1778.4740851291,-1787.956373628,-1651.8433964381 -gdb_24644,c1ncnc(n1)C2CC2,4.62541,1.19392,1.02485,1.3442,77.78,-0.2642,-0.0457,0.2184,1145.6493,0.127565,-396.973109,-396.966001,-396.965057,-397.005184,26.664,-1655.9855833471,-1665.7458583331,-1674.635778336,-1546.246181918 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-gdb_24733,c1cc2n(c1)CCCO2,3.49871,1.61089,1.14542,3.2849,78.7,-0.1771,0.0514,0.2285,1049.3591,0.151441,-401.987976,-401.980886,-401.979942,-402.01946,28.38,-1825.8472495751,-1837.39655272,-1847.472464733,-1702.726218721 -gdb_24734,c1c2n(cn1)CCCO2,3.57678,1.6089,1.15274,5.2789,74.11,-0.1948,0.037,0.2318,1025.046,0.140395,-418.045893,-418.039051,-418.038107,-418.077234,26.897,-1713.586516984,-1724.402262108,-1733.885178116,-1596.7531263101 -gdb_24735,c1cn2c(n1)OCCC2,3.54247,1.65533,1.17309,5.2043,73.66,-0.1985,0.0427,0.2412,1015.0005,0.140431,-418.052394,-418.045562,-418.044618,-418.083692,26.904,-1717.665952993,-1728.487973207,-1737.970889215,-1600.805579432 -gdb_24736,C#CC(=O)c1ccc[nH]1,3.71586,1.22372,0.92056,2.4451,82.25,-0.2303,-0.0646,0.1657,1179.8048,0.101714,-399.573651,-399.565957,-399.565013,-399.606178,28.687,-1566.5398229781,-1574.1558997111,-1581.859827704,-1470.8152075551 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-gdb_24861,N=C1OC(=O)N=CC=C1,2.53071,1.86372,1.1949,3.733,70.12,-0.2737,-0.1058,0.1679,972.5581,0.090251,-452.779848,-452.772721,-452.771777,-452.812103,26.133,-1410.650272144,-1417.732338718,-1424.843270706,-1320.876324568 -gdb_24862,N=C1OC(=O)N=CC=N1,2.68919,1.853,1.31178,3.3293,63.11,-0.2866,-0.1146,0.172,912.8715,0.078088,-468.821688,-468.814762,-468.813818,-468.853479,25.349,-1288.30107736,-1294.62009299,-1301.138028973,-1204.613339575 -gdb_24863,N=C1OC(=O)N=CN=C1,2.59481,1.87075,1.24261,2.4242,64.1,-0.288,-0.1092,0.1788,936.1069,0.078302,-468.827696,-468.820629,-468.819685,-468.860003,25.384,-1292.071151432,-1298.301688293,-1304.819624276,-1208.707208291 -gdb_24864,c1ccc(=O)[nH]c(=O)c1,2.36291,1.75433,1.00682,4.1898,75.02,-0.2621,-0.0989,0.1632,1083.484,0.103616,-436.76316,-436.755993,-436.755049,-436.795322,26.79,-1548.7825732961,-1556.728719763,-1564.432647756,-1452.572893416 -gdb_24865,c1cncc(=O)[nH]c1=O,2.39752,1.78512,1.02325,1.9814,70.52,-0.2648,-0.1144,0.1504,1052.3647,0.091192,-452.802788,-452.795557,-452.794613,-452.835765,26.164,-1425.0453286041,-1432.062134242,-1439.17306623,-1335.724442526 -gdb_24866,c1cc(=O)[nH]c(=O)nc1,2.49101,1.77786,1.09467,3.9177,68.92,-0.2729,-0.1077,0.1652,1016.8452,0.091206,-452.807747,-452.800675,-452.79973,-452.839785,26.082,-1428.157145735,-1435.273725304,-1442.384029783,-1338.247028706 -gdb_24867,N=C1NC(=N)NC(=O)N1,2.02366,1.99433,1.00445,1.0891,68.65,-0.2485,0.0011,0.2495,1083.9201,0.104704,-466.273887,-466.266355,-466.265411,-466.306228,28.586,-1410.842289898,-1418.557513053,-1426.261441046,-1313.768530125 -gdb_24868,N=C1NC(=N)OC(=O)N1,2.09559,1.99978,1.02328,1.8752,65.04,-0.2606,-0.0112,0.2494,1055.4652,0.09175,-486.143254,-486.135877,-486.134933,-486.175722,27.375,-1341.139845196,-1348.063779502,-1355.17471149,-1250.883343199 -gdb_24869,N=C1NC(=O)NC(=O)N1,2.02367,2.00524,1.0072,1.8273,63.03,-0.2681,-0.0074,0.2607,1062.6095,0.092848,-486.181888,-486.174642,-486.173697,-486.21397,27.198,-1365.383027902,-1372.389165887,-1379.499470366,-1274.884307431 -gdb_24870,c1(=O)[nH]c(=O)[nH]c(=O)[nH]1,2.02009,2.01999,1.01002,0.0008,57.56,-0.2836,-0.0154,0.2681,1041.3649,0.080931,-506.08897,-506.081981,-506.081037,-506.120828,25.883,-1319.3470851351,-1325.625940189,-1332.143876172,-1235.445366781 -gdb_24871,N=C1NC(=CC=N1)C#N,3.60684,1.27483,0.94192,2.3783,77.79,-0.2328,-0.0985,0.1343,1133.607,0.092212,-411.835933,-411.82876,-411.827816,-411.867968,26.589,-1421.644857333,-1428.698058493,-1435.808990481,-1331.628691283 -gdb_24872,N=C1NC(=CN=C1)C#C,3.47551,1.28641,0.93889,2.2229,87.1,-0.2094,-0.0715,0.1378,1162.3858,0.102492,-395.728388,-395.720896,-395.719952,-395.760417,28.711,-1502.763573272,-1510.505779314,-1518.209707307,-1406.366268201 -gdb_24873,N=C1NC(=CN=C1)C#N,3.49003,1.28765,0.94061,2.0531,79.43,-0.2324,-0.0946,0.1378,1135.8547,0.092059,-411.828113,-411.820942,-411.819998,-411.860013,26.732,-1416.737736953,-1423.792193131,-1430.903125119,-1326.636857188 -gdb_24874,N=C1NC(=NC=C1)C#C,3.46911,1.30652,0.94908,0.8594,84.14,-0.2184,-0.0649,0.1535,1154.1101,0.102962,-395.739238,-395.731843,-395.730899,-395.771173,28.326,-1509.572045922,-1517.375120337,-1525.07904833,-1413.115755005 -gdb_24875,N=C1NC(=NC=C1)C#N,3.4819,1.3077,0.95066,3.4517,77.2,-0.2401,-0.0891,0.151,1128.3191,0.092436,-411.838099,-411.831026,-411.830082,-411.869874,26.422,-1423.004041827,-1430.119993887,-1437.230925875,-1332.824723437 -gdb_24876,N=C1NC(=NC=N1)C#C,3.72274,1.29888,0.96291,3.2868,78.14,-0.2376,-0.0837,0.1539,1123.559,0.091301,-411.794851,-411.787551,-411.786607,-411.826895,27.216,-1395.865532595,-1402.839040112,-1409.9499721,-1305.855014126 -gdb_24877,N=C1NC(=NC=N1)C#N,3.72974,1.30028,0.96415,1.0298,71.38,-0.26,-0.1089,0.1511,1098.3578,0.080633,-427.891095,-427.884098,-427.883153,-427.922989,25.413,-1307.655337447,-1313.929799938,-1320.447108412,-1223.928066595 -gdb_24878,N=C1OC(=CC=C1)C#C,3.37845,1.31714,0.94767,3.2369,87.37,-0.2148,-0.068,0.1468,1157.3329,0.101147,-399.5495,-399.541988,-399.541044,-399.581591,28.747,-1551.384853119,-1559.11513649,-1566.819064483,-1455.386643772 -gdb_24879,N=C1OC(=CC=C1)C#N,3.39339,1.31795,0.94927,3.5245,79.59,-0.2395,-0.091,0.1486,1131.2222,0.090767,-415.649799,-415.64263,-415.641686,-415.681741,26.717,-1465.719206966,-1472.775545671,-1479.886477659,-1376.004872745 -gdb_24880,N=C1OC(=CC=N1)C#C,3.61626,1.31246,0.96297,4.4805,81.69,-0.2341,-0.0885,0.1456,1126.9424,0.089432,-415.597762,-415.590329,-415.589385,-415.630201,27.573,-1433.065521133,-1439.956197462,-1447.06712945,-1343.663058885 -gdb_24881,N=C1OC(=CC=N1)C#N,3.63118,1.31231,0.96394,4.4227,73.99,-0.2592,-0.1128,0.1463,1101.8383,0.078875,-431.694922,-431.687802,-431.686858,-431.727255,25.689,-1345.4301242291,-1351.628030622,-1358.145966605,-1262.338519994 -gdb_24882,N=C1OC(=CN=C1)C#C,3.48577,1.32335,0.9592,2.8458,83.34,-0.2318,-0.0851,0.1467,1129.5938,0.089225,-415.591666,-415.58425,-415.583306,-415.623779,27.8,-1429.240226269,-1436.141570251,-1443.252502239,-1339.633196087 -gdb_24883,N=C1OC(=CN=C1)C#N,3.49925,1.32468,0.96092,1.5091,75.29,-0.259,-0.1083,0.1508,1103.6268,0.078788,-431.690516,-431.683428,-431.682484,-431.722498,25.81,-1342.665319575,-1348.883306256,-1355.401242239,-1259.353459681 -gdb_24884,N=C1OC(=NC=C1)C#C,3.48379,1.34332,0.96949,1.7722,80.99,-0.2384,-0.079,0.1595,1121.7555,0.089476,-415.603943,-415.596576,-415.595632,-415.635983,27.642,-1436.944154262,-1443.876246185,-1450.987178173,-1347.291315923 -gdb_24885,N=C1OC(=NC=C1)C#N,3.49717,1.34362,0.97068,2.7611,73.8,-0.263,-0.1035,0.1595,1096.9212,0.078932,-431.701565,-431.69452,-431.693576,-431.733444,25.762,-1349.598666516,-1355.8436360841,-1362.361572067,-1266.222173195 -gdb_24886,N=C1OC(=NC=N1)C#C,3.74045,1.33948,0.98628,2.6273,74.92,-0.2613,-0.099,0.1623,1091.0372,0.077918,-431.656013,-431.648737,-431.647793,-431.688307,26.431,-1321.014376548,-1327.114391537,-1333.63232752,-1237.898299462 -gdb_24887,N=C1OC(=NC=N1)C#N,3.7517,1.33898,0.9868,3.087,67.77,-0.2865,-0.1247,0.1618,1067.2051,0.067215,-447.750504,-447.743528,-447.742584,-447.782646,24.678,-1231.704158123,-1237.103245559,-1243.028185537,-1154.870073636 -gdb_24888,C#Cc1cccc(=O)[nH]1,3.38955,1.27557,0.92679,4.0019,84.7,-0.2187,-0.0627,0.156,1170.658,0.102317,-399.590545,-399.58316,-399.582216,-399.62244,28.475,-1577.140960024,-1584.950937038,-1592.654865031,-1481.019758913 -gdb_24889,C#Cc1ccnc(=O)[nH]1,3.60533,1.27206,0.9403,6.1336,78.94,-0.2406,-0.0826,0.1579,1140.1464,0.090509,-415.639454,-415.63217,-415.631225,-415.671457,27.37,-1459.227626361,-1466.211801531,-1473.32210601,-1369.551570189 -gdb_24890,C#Cc1cncc(=O)[nH]1,3.49983,1.2817,0.93814,4.034,80.98,-0.233,-0.0795,0.1534,1142.812,0.090363,-415.631432,-415.624155,-415.623211,-415.663296,27.548,-1454.193749163,-1461.182316896,-1468.293248884,-1364.43046924 -gdb_24891,C#Cc1[nH]c(=O)ccn1,3.50828,1.29824,0.94758,2.6159,78.48,-0.2452,-0.0728,0.1724,1135.0897,0.090702,-415.642772,-415.635554,-415.63461,-415.674604,27.261,-1461.309701223,-1468.3352919871,-1475.446223975,-1371.526341012 -gdb_24892,C#Cc1[nH]c(=O)ncn1,3.7431,1.2951,0.96219,5.1388,72.49,-0.2721,-0.0926,0.1794,1104.5676,0.07893,-431.695311,-431.688172,-431.687228,-431.727269,26.199,-1345.67422523,-1351.860208952,-1358.378144935,-1262.34730512 -gdb_24893,C#Cc1cccc(=O)o1,3.41629,1.31305,0.94849,4.485,81.64,-0.2354,-0.078,0.1574,1138.4429,0.089017,-419.453033,-419.445703,-419.444759,-419.484992,27.704,-1503.1218809111,-1510.077818176,-1517.188750164,-1413.778404509 -gdb_24894,c1cc(oc(=O)c1)C#N,3.43366,1.31285,0.94972,5.2241,73.85,-0.2634,-0.1018,0.1617,1112.8864,0.078595,-435.552018,-435.545019,-435.544075,-435.583825,25.727,-1416.631687932,-1422.906150423,-1429.424086406,-1333.570204129 -gdb_24895,C#Cc1ccnc(=O)o1,3.63172,1.30688,0.96105,5.9561,76.08,-0.2603,-0.0982,0.1621,1109.6271,0.077024,-435.501621,-435.494327,-435.493383,-435.533868,26.74,-1385.0071168591,-1391.096464195,-1397.614400178,-1302.221737016 -gdb_24896,c1cnc(=O)oc1C#N,3.64729,1.30555,0.96141,4.4786,68.57,-0.2892,-0.1234,0.1658,1085.244,0.066431,-451.597632,-451.590637,-451.589693,-451.629769,24.913,-1296.6507121141,-1302.0385043881,-1307.963444366,-1220.1736802481 -gdb_24897,C#Cc1cncc(=O)o1,3.51553,1.32169,0.96056,3.3653,78.05,-0.2506,-0.0979,0.1526,1110.35,0.077043,-435.492426,-435.485199,-435.484254,-435.524381,26.773,-1379.2371716041,-1385.368562043,-1391.885870517,-1296.268559133 -gdb_24898,c1c(oc(=O)cn1)C#N,3.52929,1.32225,0.96188,2.8763,69.96,-0.2815,-0.1221,0.1594,1085.0242,0.066556,-451.589679,-451.582764,-451.58182,-451.621501,24.855,-1291.660133037,-1297.098126031,-1303.023066009,-1214.9854358361 -gdb_24899,C#Cc1nccc(=O)o1,3.52957,1.33762,0.97001,2.5616,75.44,-0.2624,-0.0888,0.1736,1103.2518,0.077309,-435.50686,-435.499655,-435.498711,-435.538788,26.64,-1388.29463651,-1394.439832147,-1400.95776813,-1305.309081296 -gdb_24900,c1cnc(oc1=O)C#N,3.54586,1.33631,0.97055,4.0773,68.22,-0.2908,-0.1141,0.1767,1079.2286,0.066733,-451.603226,-451.59633,-451.595386,-451.634994,24.813,-1300.1609974601,-1305.6109131251,-1311.5358531031,-1223.4524147731 -gdb_24901,C#Cc1ncnc(=O)o1,3.766,1.33148,0.98369,4.3383,69.62,-0.2928,-0.1091,0.1837,1074.3743,0.065419,-451.558796,-451.55162,-451.550676,-451.590997,25.683,-1272.28077259,-1277.5549857351,-1283.4799257131,-1195.8439013001 -gdb_24902,c1nc(oc(=O)n1)C#N,3.78056,1.32873,0.98318,2.4398,62.65,-0.3201,-0.1357,0.1843,1051.6111,0.054679,-467.652176,-467.645277,-467.644332,-467.684246,24.002,-1182.273391666,-1186.8322445511,-1192.1635610151,-1112.131690664 -gdb_24903,N=C1CC2=C(N1)C=CO2,4.91346,1.29909,1.03588,2.8097,73.7,-0.194,0.0019,0.1959,1079.0325,0.115407,-416.833386,-416.826511,-416.825567,-416.864632,27.117,-1580.579081835,-1589.597013674,-1597.893937672,-1477.057039578 -gdb_24904,N=C1CC2=C(N1)N=CN2,4.95007,1.31376,1.0464,2.9169,73.67,-0.1876,0.0113,0.1989,1068.1256,0.116593,-413.028006,-413.021011,-413.020067,-413.059385,27.26,-1541.829773576,-1550.771776826,-1559.068700824,-1438.0309998501 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-gdb_24957,c1[nH]c2c(n1)[nH]c(=O)o2,5.37721,1.37138,1.09271,3.7903,61.32,-0.2018,0.0135,0.2153,982.169,0.080425,-468.857352,-468.850659,-468.849715,-468.888852,24.908,-1310.680558336,-1317.1457835631,-1323.663719546,-1226.810215432 -gdb_24958,C1C=Cc2c1[nH]c(=O)o2,5.06258,1.30398,1.0436,4.9411,70.32,-0.1931,-0.0222,0.1709,1059.7488,0.10271,-436.740016,-436.733109,-436.732164,-436.771513,26.456,-1534.2595050001,-1542.368803807,-1550.072104291,-1437.6325316351 -gdb_24959,c1c[nH]c2c1oc(=O)[nH]2,5.24864,1.34813,1.07486,5.8102,65.68,-0.193,0.0244,0.2174,1013.2969,0.092191,-452.800808,-452.794131,-452.793187,-452.831787,25.955,-1423.8028607841,-1431.167306408,-1438.278238396,-1333.228211724 -gdb_24960,c1coc2c1oc(=O)[nH]2,5.32782,1.36069,1.08489,3.7922,61.83,-0.2062,0.0017,0.2079,990.8115,0.079458,-472.664746,-472.658247,-472.657303,-472.695832,24.626,-1350.693669721,-1357.2812592031,-1363.799195186,-1266.923728257 -gdb_24961,c1[nH]c2c(n1)oc(=O)[nH]2,5.347,1.38307,1.10236,6.8027,61.57,-0.2086,0.0033,0.2119,976.3131,0.080945,-468.855472,-468.849149,-468.848205,-468.886183,24.335,-1309.5008414161,-1316.198244973,-1322.716180956,-1225.135393911 -gdb_24962,c1nc2c(o1)[nH]c(=O)o2,5.41324,1.39596,1.11303,4.3141,57.87,-0.2244,-0.0242,0.2003,954.0736,0.068117,-488.718304,-488.712164,-488.71122,-488.748994,23.159,-1235.697625399,-1241.621310359,-1247.546250337,-1158.056564338 -gdb_24963,c1coc2c1[nH]c(=O)o2,5.34526,1.3626,1.08581,4.5576,61.34,-0.2053,0.0059,0.2112,990.65,0.079303,-472.666554,-472.65985,-472.658906,-472.698475,24.775,-1351.8282059931,-1358.28715613,-1364.805092113,-1268.582234544 -gdb_24964,c1nc2c(o1)oc(=O)[nH]2,5.44615,1.38757,1.10583,2.7603,57.47,-0.2194,-0.0172,0.2022,958.5757,0.067597,-488.719507,-488.712915,-488.711971,-488.75254,23.614,-1236.4525187261,-1242.092569618,-1248.017509596,-1160.281711252 -gdb_24965,C1C=Cc2c1oc(=O)o2,5.10315,1.33418,1.06465,4.9026,65.33,-0.2158,-0.035,0.1808,1030.7372,0.090375,-456.607042,-456.600569,-456.599625,-456.638114,24.862,-1463.088061729,-1470.5811466981,-1477.692078686,-1372.9319611721 -gdb_24966,c1c[nH]c2c1oc(=O)o2,5.3214,1.37551,1.09299,5.2811,61,-0.2092,0.0194,0.2286,987.4303,0.079524,-472.669932,-472.663365,-472.662421,-472.701566,24.632,-1353.9479313951,-1360.492850265,-1367.010786248,-1270.521864863 -gdb_24967,c1coc2c1oc(=O)o2,5.39006,1.39334,1.10714,4.1656,57.14,-0.227,-0.0076,0.2194,963.0535,0.067141,-492.530952,-492.524815,-492.523871,-492.561896,23.039,-1279.0076690701,-1284.933864066,-1290.858804044,-1201.886185461 -gdb_24968,c1[nH]c2c(n1)oc(=O)o2,5.43202,1.40595,1.11688,5.6647,56.98,-0.2247,-0.0004,0.2243,953.3301,0.068159,-488.72215,-488.715899,-488.714955,-488.753337,23.178,-1238.1110250131,-1243.9650564741,-1249.889996452,-1160.7818359251 -gdb_24969,c1nc2c(o1)oc(=O)o2,5.49516,1.42198,1.12966,3.4094,53.24,-0.244,-0.0319,0.212,930.4168,0.055479,-508.582107,-508.576134,-508.57519,-508.61301,21.889,-1162.5037206211,-1167.64364684,-1172.975590813,-1091.73388311 -gdb_24970,N=C1NC2=C(CCC2)O1,4.50709,1.25163,1.00011,3.6077,77.1,-0.1838,0.0431,0.2269,1157.9091,0.138946,-418.040467,-418.032932,-418.031988,-418.07252,29.014,-1710.18165315,-1720.5625345371,-1730.045450545,-1593.795048884 -gdb_24971,N=C1NC2=C(CCN2)O1,4.60664,1.27718,1.01851,3.64,73.35,-0.1754,0.0499,0.2253,1121.0992,0.127533,-434.071828,-434.064433,-434.063488,-434.103734,28.434,-1581.256791555,-1590.8363439491,-1599.725636443,-1471.155317433 -gdb_24972,N=C1NC2=C(CCO2)O1,4.71149,1.299,1.03579,3.3596,69.23,-0.1811,0.0396,0.2207,1089.6977,0.11496,-453.945909,-453.938742,-453.937798,-453.97754,27.494,-1514.512424279,-1523.346495981,-1531.643419979,-1410.975949315 -gdb_24973,N=C1NC2=C(COC2)O1,4.84117,1.24765,1.00556,1.6759,69.53,-0.1964,0.0307,0.2272,1108.7617,0.114581,-453.945779,-453.938409,-453.937465,-453.977832,27.502,-1514.430848109,-1523.137535484,-1531.434459482,-1411.159181943 -gdb_24974,N=C1NC2=C(OCC2)O1,4.70564,1.30868,1.04275,3.6827,68.85,-0.1829,0.0374,0.2203,1084.7136,0.115293,-453.947137,-453.940137,-453.939193,-453.978551,27.15,-1515.283005331,-1524.221871036,-1532.518795034,-1411.610360914 -gdb_24975,N=C1NC2=C(OCO2)O1,4.95166,1.35949,1.0865,2.3354,61.73,-0.1891,-0.0015,0.1877,1015.2056,0.090914,-489.847997,-489.841273,-489.840329,-489.87908,25.828,-1316.7385302221,-1324.072855414,-1331.183787402,-1225.973118426 -gdb_24976,N=C1OC2=C(CCC2)O1,4.52816,1.27925,1.0173,4.2476,72.59,-0.2083,0.0339,0.2422,1129.3521,0.12667,-437.909832,-437.902635,-437.901691,-437.941869,27.362,-1640.47795343,-1650.182380115,-1659.072300118,-1530.818873153 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-gdb_24985,C1COc2c1oc(=O)[nH]2,4.75833,1.29458,1.03445,4.5539,63.75,-0.1952,0.0342,0.2294,1068.9148,0.103041,-473.854751,-473.847733,-473.846789,-473.886392,26.312,-1469.5808973521,-1477.6199151511,-1485.323843144,-1372.7882616111 -gdb_24986,C1c2c(oc(=O)[nH]2)CN1,4.75216,1.24651,1.00528,4.2647,67.4,-0.2092,0.0288,0.2379,1106.7536,0.116061,-453.979887,-453.972737,-453.971793,-454.01164,26.95,-1535.8339250811,-1544.6786644361,-1552.975588434,-1432.374006215 -gdb_24987,C1c2c([nH]c(=O)[nH]2)CO1,4.86287,1.21669,0.98617,2.0243,68.09,-0.1942,0.0398,0.234,1116.2267,0.115284,-453.986237,-453.978759,-453.977815,-454.01849,27.589,-1539.8186072311,-1548.4575236341,-1556.754447632,-1436.672442865 -gdb_24988,C1c2c(oc(=O)[nH]2)CO1,4.89306,1.24327,1.00391,3.4202,64.13,-0.2149,0.0269,0.2418,1087.9756,0.102642,-473.855179,-473.847857,-473.846913,-473.887874,26.289,-1469.8494712041,-1477.697726267,-1485.40165426,-1373.7182299491 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-gdb_25277,c1cn2c(n1)CNC2=O,3.36535,1.77487,1.17057,2.2409,68.19,-0.2378,-0.0151,0.2227,958.1325,0.104891,-432.949158,-432.942397,-432.941452,-432.98076,25.268,-1504.622882439,-1512.823170051,-1520.526470535,-1407.701607353 -gdb_25278,c1cc2n(c1)C(=O)OC2,3.36508,1.76222,1.16506,3.5809,69.35,-0.2313,-0.0183,0.213,964.7369,0.104313,-436.765608,-436.759203,-436.758259,-436.796544,24.737,-1550.3187153281,-1558.7430236531,-1566.446951646,-1453.339709414 -gdb_25279,c1c2n(cn1)C(=O)OC2,3.44397,1.75237,1.17,3.0721,64.49,-0.2516,-0.0338,0.2178,943.1598,0.092964,-452.817616,-452.811381,-452.810437,-452.848501,23.459,-1434.3500320561,-1441.991836658,-1449.102768646,-1343.71639715 -gdb_25280,c1cn2c(n1)COC2=O,3.46183,1.77368,1.18157,1.4526,64.46,-0.2528,-0.0326,0.2202,937.4341,0.092814,-452.820925,-452.814706,-452.813762,-452.851748,23.57,-1436.426459337,-1444.078304083,-1451.189236071,-1345.753918873 -gdb_25281,c1cc2n(c1)CCC2=O,3.16051,1.68129,1.11263,4.18,80.11,-0.2251,-0.0335,0.1917,1033.8773,0.127763,-400.822538,-400.815614,-400.814669,-400.854292,26.667,-1722.376035547,-1732.252399698,-1741.141692192,-1612.7953938951 -gdb_25282,c1cn2c(n1)C(=O)CC2,3.1805,1.73303,1.13763,5.9817,75.41,-0.2419,-0.0491,0.1928,1001.5949,0.116279,-416.874399,-416.867684,-416.86674,-416.90595,25.465,-1606.315108452,-1615.4334417311,-1623.730365729,-1502.98445644 -gdb_25283,c1c2n(cn1)CCC2=O,3.22993,1.67261,1.11724,4.5289,74.33,-0.2438,-0.0464,0.1974,1011.8014,0.116463,-416.876297,-416.869546,-416.868602,-416.908019,25.38,-1607.5061205341,-1616.601863489,-1624.898787487,-1504.282772561 -gdb_25284,c1cc([nH]c1)C#CC=O,7.74187,0.66806,0.61499,5.5196,96.39,-0.2223,-0.0658,0.1565,1686.3056,0.101903,-399.57108,-399.563111,-399.562167,-399.604594,28.297,-1564.9264973391,-1572.3700090971,-1580.07393709,-1469.8212332991 -gdb_25285,c1cc(oc1)C#CC=O,7.95148,0.67472,0.62195,4.5672,91.04,-0.2371,-0.0782,0.1588,1655.2722,0.08911,-419.434742,-419.426987,-419.426042,-419.468196,27.004,-1491.6441137921,-1498.3333597321,-1505.443664211,-1403.238763345 -gdb_25286,c1c([nH]cn1)C#CC=O,8.08713,0.66514,0.61459,5.0059,89.04,-0.2399,-0.0765,0.1635,1662.3547,0.090466,-415.627057,-415.619263,-415.618319,-415.660543,26.994,-1451.448397288,-1458.1125428681,-1465.223474856,-1362.7029369631 -gdb_25287,c1c(ocn1)C#CC=O,8.3195,0.6715,0.62135,3.0539,83.95,-0.2563,-0.0897,0.1666,1631.9179,0.077728,-435.49219,-435.484592,-435.483648,-435.525607,25.772,-1379.0890794801,-1384.98766408,-1391.505600063,-1297.037885167 -gdb_25288,c1cnc([nH]1)C#CC=O,8.03459,0.6787,0.62584,6.5668,90.31,-0.2387,-0.079,0.1597,1644.9974,0.090275,-415.623342,-415.615562,-415.614618,-415.656817,27.033,-1449.117201353,-1455.7901320591,-1462.901064047,-1360.364838429 -gdb_25289,c1coc(n1)C#CC=O,8.25181,0.68555,0.63296,4.8255,84.54,-0.2568,-0.0935,0.1633,1614.2577,0.077465,-435.487524,-435.479894,-435.47895,-435.521079,25.876,-1376.1611224861,-1382.0396267981,-1388.557562781,-1294.1965244151 -gdb_25290,c1c[nH]cc1C#CC=O,7.69246,0.65807,0.60621,6.4017,90.66,-0.2259,-0.0554,0.1705,1703.6513,0.101915,-399.569696,-399.561695,-399.560751,-399.603317,28.405,-1564.0580248831,-1571.481456353,-1579.185384346,-1469.019904306 -gdb_25291,c1c(nc[nH]1)C#CC=O,7.96232,0.66894,0.6171,6.6096,85.63,-0.2379,-0.0637,0.1742,1660.5725,0.090358,-415.62549,-415.617693,-415.616749,-415.659018,27.089,-1450.4650906851,-1457.1273537381,-1464.238285726,-1361.745985738 -gdb_25292,c1cocc1C#CC=O,7.88622,0.65509,0.60485,4.1907,83.98,-0.2441,-0.071,0.173,1685.5138,0.089164,-419.432622,-419.424809,-419.423865,-419.466255,27.138,-1490.3137947121,-1496.96664513,-1504.077577118,-1402.020768376 -gdb_25293,c1c(nco1)C#CC=O,8.1716,0.66529,0.61521,3.7636,79.23,-0.2578,-0.0794,0.1784,1643.7263,0.077635,-435.490173,-435.482542,-435.481598,-435.523723,25.907,-1377.8233938271,-1383.7012706301,-1390.219206613,-1295.8556582111 -gdb_25294,c1cc([nH]c1)C(=O)C=O,3.27338,1.32524,0.94333,2.8371,75.8,-0.2364,-0.0919,0.1445,1146.7842,0.101891,-436.749909,-436.742304,-436.74136,-436.782591,27.561,-1540.4674515371,-1548.138749062,-1555.842677055,-1444.5840763371 -gdb_25295,c1cc(oc1)C(=O)C=O,4.39236,1.09509,0.87655,5.6,71.42,-0.2476,-0.1001,0.1474,1208.7255,0.088559,-456.602431,-456.5948,-456.593856,-456.635668,26.712,-1460.1946177301,-1466.9610472771,-1474.071979265,-1371.3970741581 -gdb_25296,c1c([nH]cn1)C(=O)C=O,3.31089,1.33496,0.95137,2.593,69.67,-0.2573,-0.1034,0.1539,1119.699,0.090448,-452.805146,-452.797699,-452.796754,-452.83779,26.31,-1426.5249948261,-1433.4062585201,-1440.5165629991,-1336.995148251 -gdb_25297,c1c(ocn1)C(=O)C=O,3.31922,1.36836,0.96892,0.896,65.11,-0.2626,-0.1117,0.1509,1092.3813,0.077214,-472.662481,-472.655021,-472.654077,-472.695821,25.409,-1349.2723618361,-1355.256915169,-1361.774851152,-1266.9168256581 -gdb_25298,c1cnc([nH]1)C(=O)C=O,4.5469,1.09167,0.88031,5.4165,71.52,-0.2476,-0.1017,0.1459,1202.2971,0.09011,-452.799239,-452.791706,-452.790762,-452.832151,26.483,-1422.818299163,-1429.645597083,-1436.756529071,-1333.456625 -gdb_25299,c1coc(n1)C(=O)C=O,4.60902,1.10061,0.88845,5.3272,66.43,-0.2556,-0.1129,0.1426,1180.9254,0.077004,-472.657229,-472.64976,-472.648816,-472.690344,25.575,-1345.976684568,-1351.95559032,-1358.473526303,-1263.479958865 -gdb_25300,c1c[nH]cc1C(=O)C=O,3.22408,1.30833,0.93067,4.3047,72.44,-0.2341,-0.0832,0.1509,1157.6514,0.101782,-436.745457,-436.737791,-436.736847,-436.778251,27.81,-1537.6737814691,-1545.306800945,-1553.010728938,-1441.860687277 -gdb_25301,c1c(nc[nH]1)C(=O)C=O,4.50804,1.06804,0.86347,7.6128,68.07,-0.2335,-0.0867,0.1467,1218.7754,0.089976,-452.795899,-452.788273,-452.787329,-452.829126,26.689,-1420.7224191031,-1427.491358686,-1434.602290674,-1331.558410275 -gdb_25302,c1cocc1C(=O)C=O,3.2492,1.31335,0.9353,1.6865,67.18,-0.2526,-0.0988,0.1538,1136.6693,0.089,-456.608265,-456.600785,-456.599841,-456.640999,26.596,-1463.8555052361,-1470.716688642,-1477.8276206301,-1374.742324637 -gdb_25303,c1c(nco1)C(=O)C=O,4.59358,1.05803,0.85996,4.9417,62.81,-0.2493,-0.1042,0.1452,1205.0918,0.077112,-472.658863,-472.651372,-472.650428,-472.692141,25.597,-1347.0020342741,-1352.967134828,-1359.485070811,-1264.607592538 -gdb_25304,c1ccn(c1)C(=O)C=O,3.26256,1.39094,0.97518,0.8979,72.21,-0.2326,-0.102,0.1306,1116.1701,0.101331,-436.742131,-436.73456,-436.733616,-436.774961,27.406,-1535.586686535,-1543.279319366,-1550.983247359,-1439.796182667 -gdb_25305,c1cn(cn1)C(=O)C=O,3.28994,1.40706,0.98555,1.5382,66.93,-0.254,-0.1149,0.1391,1088.301,0.089857,-452.797474,-452.790057,-452.789113,-452.830238,26.204,-1421.7107457781,-1428.610834742,-1435.72176673,-1332.2562002831 -gdb_25306,c1c[nH]c(c1C=O)C=O,2.7496,1.32776,0.89539,2.9433,77.13,-0.251,-0.0812,0.1698,1190.1383,0.101935,-436.754499,-436.74687,-436.745926,-436.787051,27.553,-1543.3477178471,-1551.0039551561,-1558.707883149,-1447.3827664771 -gdb_25307,c1coc(c1C=O)C=O,2.74368,1.34482,0.90247,1.7307,72.31,-0.268,-0.0973,0.1707,1169.8672,0.088767,-456.610162,-456.6026,-456.601656,-456.642805,26.671,-1465.0458898091,-1471.8556174771,-1478.966549465,-1375.875605891 -gdb_25308,c1[nH]c(c(n1)C=O)C=O,2.83387,1.33229,0.90624,3.6703,71.92,-0.2622,-0.093,0.1692,1163.8588,0.090164,-452.805447,-452.797945,-452.797001,-452.838012,26.45,-1426.7138750351,-1433.560625734,-1440.671557722,-1337.134455249 -gdb_25309,c1nc(c(o1)C=O)C=O,2.8423,1.34367,0.91236,1.2178,67.31,-0.2777,-0.1091,0.1685,1145.1193,0.077093,-472.663561,-472.656129,-472.655185,-472.696214,25.563,-1349.9500715561,-1355.9521951411,-1362.4701311241,-1267.163436695 -gdb_25310,C#Cc1cc[nH]c1C=O,2.32545,1.57264,0.93818,2.5853,83.76,-0.2298,-0.0588,0.171,1156.7236,0.101486,-399.577985,-399.570234,-399.56929,-399.610373,29.046,-1569.2594469841,-1576.8397557041,-1584.543683697,-1473.4476078101 -gdb_25311,c1c[nH]c(c1C#N)C=O,2.3356,1.58038,0.94258,5.0457,76.84,-0.2572,-0.0792,0.178,1129.521,0.091391,-415.682565,-415.675215,-415.674271,-415.714781,26.755,-1486.2801668601,-1493.222926436,-1500.333858424,-1396.7377701051 -gdb_25312,C#Cc1ccoc1C=O,2.31396,1.59724,0.94497,3.9183,79.01,-0.2465,-0.0737,0.1728,1137.268,0.088447,-419.43516,-419.427529,-419.426585,-419.467565,28.004,-1491.9064125541,-1498.6734696101,-1505.784401598,-1402.842805166 -gdb_25313,c1coc(c1C#N)C=O,2.32249,1.60665,0.94968,4.097,72.3,-0.2747,-0.0954,0.1792,1110.239,0.078186,-435.537127,-435.529853,-435.528909,-435.569398,25.867,-1407.2874514131,-1413.389348929,-1419.907284912,-1324.5171317861 -gdb_25314,C#Cc1c([nH]cn1)C=O,2.39617,1.57222,0.94933,1.0949,78.67,-0.2419,-0.0707,0.1712,1130.0139,0.089942,-415.632241,-415.624669,-415.623725,-415.664576,27.761,-1454.7014039441,-1461.504856522,-1468.61578851,-1365.2336807601 -gdb_25315,c1[nH]c(c(n1)C#N)C=O,2.40429,1.58069,0.95369,4.9074,71.64,-0.2745,-0.0924,0.1822,1103.5178,0.079688,-431.734362,-431.727166,-431.726222,-431.766529,25.6,-1370.179079189,-1376.329294898,-1382.847230881,-1286.98330846 -gdb_25316,C#Cc1c(ocn1)C=O,2.39342,1.58906,0.955,1.964,74.16,-0.2604,-0.0862,0.1742,1112.0772,0.07697,-435.491667,-435.484209,-435.483265,-435.524025,26.746,-1378.7608922731,-1384.7473281331,-1391.2652641161,-1296.045165929 -gdb_25317,c1nc(c(o1)C=O)C#N,2.40266,1.59744,0.9595,2.9192,67.31,-0.289,-0.1092,0.1798,1085.8556,0.066569,-451.591045,-451.583923,-451.582979,-451.623271,24.72,-1292.5173103311,-1297.825408962,-1303.75034894,-1216.096126766 -gdb_25318,C#Cc1c(cc[nH]1)C=O,2.2379,1.59378,0.93085,5.1611,83.56,-0.2239,-0.0491,0.1748,1163.389,0.101189,-399.573159,-399.565294,-399.56435,-399.605679,29.325,-1566.23108855,-1573.739861244,-1581.443789237,-1470.5020805641 -gdb_25319,c1c[nH]c(c1C=O)C#N,2.25527,1.596,0.9346,5.313,76.53,-0.2543,-0.0709,0.1833,1137.319,0.091026,-415.675211,-415.66773,-415.666786,-415.707589,27.08,-1481.665465674,-1488.526021571,-1495.636953559,-1392.224725377 -gdb_25320,C#Cc1c(nc[nH]1)C=O,2.30843,1.59385,0.94286,6.626,78.74,-0.2413,-0.0595,0.1818,1136.6943,0.089556,-415.625882,-415.618206,-415.617262,-415.658333,28.065,-1450.711074213,-1457.449265855,-1464.560197843,-1361.316142073 -gdb_25321,c1[nH]c(c(n1)C=O)C#N,2.32565,1.59607,0.9465,5.5103,71.88,-0.2644,-0.0823,0.1821,1111.0215,0.079299,-431.726168,-431.718855,-431.717911,-431.75849,25.902,-1365.037270443,-1371.1140675991,-1377.632003582,-1281.938763609 -gdb_25322,C#Cc1c(cco1)C=O,2.28283,1.59589,0.93926,2.6488,79.21,-0.2388,-0.0684,0.1704,1141.2508,0.088387,-419.435483,-419.427823,-419.426879,-419.467942,28.052,-1492.109097961,-1498.857957256,-1505.968889244,-1403.0793760591 -gdb_25323,c1coc(c1C=O)C#N,2.29911,1.59895,0.94307,3.6825,71.99,-0.2712,-0.0918,0.1794,1115.7473,0.0781,-435.534643,-435.527337,-435.526393,-435.566974,25.929,-1405.7287190571,-1411.810536285,-1418.328472268,-1322.99604997 -gdb_25324,C#Cc1c(nco1)C=O,2.36618,1.58695,0.94988,4.3664,74.57,-0.2577,-0.0791,0.1787,1116.4697,0.076826,-435.490231,-435.482744,-435.4818,-435.522631,26.839,-1377.8597893491,-1383.828027448,-1390.345963431,-1295.170418383 -gdb_25325,c1nc(c(o1)C#N)C=O,2.3833,1.58908,0.9534,3.0425,67.5,-0.281,-0.1036,0.1774,1091.4877,0.066428,-451.587395,-451.580239,-451.579295,-451.619683,24.807,-1290.2269024811,-1295.513665806,-1301.438605784,-1213.8446244741 -gdb_25326,c1cn2c(c1C=O)CC2,3.78986,1.24889,0.9507,5.9802,81.35,-0.2221,-0.0228,0.1993,1179.116,0.126062,-400.768152,-400.760677,-400.759733,-400.800629,27.688,-1688.2483310731,-1697.778937765,-1706.668857768,-1579.1213784281 -gdb_25327,c1nc(c2n1CC2)C=O,3.92985,1.25643,0.96372,7.6093,77.14,-0.236,-0.0316,0.2044,1152.9021,0.114576,-416.819948,-416.812713,-416.811768,-416.852095,26.472,-1572.1466158931,-1580.9386444921,-1589.234940981,-1469.1899592451 -gdb_25328,N=C1C=C(NC=N1)C=O,4.04726,1.18542,0.91687,2.6822,78.48,-0.2286,-0.0904,0.1382,1172.3647,0.103352,-432.918125,-432.910836,-432.909892,-432.950212,27.099,-1485.149395642,-1493.018358502,-1500.722286495,-1388.532462421 -gdb_25329,N=C1C=C(OC=N1)C=O,4.12065,1.18794,0.92211,0.4061,73.27,-0.2597,-0.0953,0.1644,1155.6916,0.090303,-452.777925,-452.770727,-452.769783,-452.810092,26.114,-1409.443572337,-1416.481085772,-1423.59201776,-1319.614403969 -gdb_25330,N=C1C=CNC(C=O)=N1,3.06726,1.36203,0.9432,6.4782,76.04,-0.2222,-0.091,0.1312,1148.943,0.102384,-432.902323,-432.894739,-432.893795,-432.934852,27.83,-1475.2334984241,-1482.9173461291,-1490.621274122,-1378.893924181 -gdb_25331,N=C1C=COC(C=O)=N1,3.84758,1.24756,0.94209,1.2272,71.33,-0.2532,-0.0993,0.1539,1137.6185,0.090111,-452.774604,-452.767342,-452.766398,-452.806864,26.32,-1407.3596149481,-1414.356967807,-1421.467899795,-1317.588804917 -gdb_25332,N=C1N=COC(C=O)=N1,4.0922,1.24833,0.95654,2.2512,66.98,-0.278,-0.1096,0.1684,1108.5269,0.078226,-468.828984,-468.821808,-468.820863,-468.86149,25.3,-1292.879383024,-1299.041521404,-1305.558829878,-1209.640314174 -gdb_25333,c1c[nH]c(cc1=O)C=O,3.87393,1.1729,0.90031,3.5452,75.72,-0.2314,-0.0885,0.1429,1184.9805,0.102825,-436.758594,-436.751371,-436.750426,-436.7905,27.166,-1545.9173672021,-1553.8283731651,-1561.531673649,-1449.547045018 -gdb_25334,c1coc(cc1=O)C=O,3.93707,1.17699,0.90611,1.2688,70.79,-0.2524,-0.0955,0.1569,1167.5622,0.089616,-456.613289,-456.606096,-456.605152,-456.645371,26.288,-1467.0081104521,-1474.049388941,-1481.160320929,-1377.485793985 -gdb_25335,c1c(ocnc1=O)C=O,4.14995,1.18301,0.92058,2.0962,65.93,-0.2693,-0.1083,0.161,1136.2177,0.077731,-472.670311,-472.663182,-472.662238,-472.702569,25.33,-1354.1857573061,-1360.378016118,-1366.895952101,-1271.15125639 -gdb_25336,c1coc(nc1=O)C=O,3.17563,1.35968,0.95205,6.0632,64.75,-0.2636,-0.1069,0.1567,1109.8567,0.077291,-472.664154,-472.656911,-472.655966,-472.696633,25.628,-1350.322184393,-1356.442907179,-1362.960215653,-1267.4263629661 -gdb_25337,c1nc(=O)nc(o1)C=O,3.35169,1.35509,0.96496,5.8264,59.69,-0.2802,-0.1217,0.1585,1081.3925,0.065199,-488.719003,-488.711688,-488.710744,-488.754023,24.704,-1236.13625419,-1241.322616075,-1247.247556053,-1161.212307099 -gdb_25338,N=C1NC=NC(C=O)=C1,3.16937,1.31078,0.92728,5.4439,76,-0.2326,-0.0851,0.1476,1163.4024,0.103044,-432.916303,-432.908986,-432.908042,-432.948398,27.223,-1484.006074244,-1491.857466852,-1499.561394845,-1387.394161095 -gdb_25339,N=C1NC=NC(C=O)=N1,3.22757,1.37055,0.96203,4.7042,69.9,-0.2491,-0.1017,0.1474,1115.2092,0.091274,-448.9692,-448.961903,-448.960958,-449.001668,26.184,-1368.595246473,-1375.570009008,-1382.680313487,-1278.594768148 -gdb_25340,N=C1OC=CC(C=O)=C1,3.89722,1.16023,0.89406,1.5523,78.07,-0.2318,-0.0925,0.1393,1197.5065,0.101645,-436.728833,-436.721479,-436.720535,-436.761003,27.36,-1527.2420718531,-1535.070874137,-1542.77480213,-1431.0374120451 -gdb_25341,N=C1OC=CC(C=O)=N1,3.20515,1.34248,0.94618,6.2635,72.08,-0.2482,-0.1116,0.1365,1132.034,0.088919,-452.765966,-452.758462,-452.757518,-452.79896,26.811,-1401.9391922061,-1408.7846878871,-1415.895619875,-1312.6289737811 -gdb_25342,N=C1OC=NC(C=O)=C1,3.30082,1.30061,0.93299,3.3449,71.96,-0.2547,-0.1023,0.1524,1142.3084,0.089858,-452.784864,-452.777604,-452.77666,-452.817049,26.394,-1413.797857288,-1420.796465165,-1427.907397153,-1323.979984082 -gdb_25343,N=C1OC=NC(C=O)=N1,3.32279,1.36155,0.9658,5.1084,66.47,-0.2771,-0.1192,0.1579,1098.8082,0.077495,-468.828022,-468.820696,-468.819752,-468.86078,25.691,-1292.275719366,-1298.3437313961,-1304.861667379,-1209.194782784 -gdb_25344,c1c[nH]c(=O)cc1C=O,3.83446,1.15336,0.88666,2.5755,75,-0.2325,-0.0864,0.1461,1199.1913,0.102749,-436.768754,-436.761517,-436.760573,-436.80075,27.101,-1552.2928586421,-1560.195079479,-1567.899007472,-1455.9790122681 -gdb_25345,c1c(nc[nH]c1=O)C=O,3.22727,1.30288,0.92817,4.3224,69.29,-0.2596,-0.0954,0.1642,1141.7175,0.091038,-452.822572,-452.815455,-452.814511,-452.85457,26.026,-1437.4599666601,-1444.5483083241,-1451.659240312,-1347.524749271 -gdb_25346,c1coc(=O)cc1C=O,3.93211,1.15669,0.89377,1.6792,70.9,-0.2547,-0.1049,0.1498,1176.7785,0.089426,-456.630495,-456.62329,-456.622346,-456.662593,26.397,-1477.8050303061,-1484.838778687,-1491.949710675,-1388.2927539831 -gdb_25347,c1c(ncoc1=O)C=O,3.3173,1.30105,0.93453,2.7871,65.21,-0.2818,-0.1152,0.1667,1121.0558,0.077623,-472.686216,-472.679092,-472.678148,-472.718343,25.475,-1364.1662879511,-1370.3616843081,-1376.8796202911,-1281.0495833561 -gdb_25348,c1c[nH]c(=O)nc1C=O,3.81306,1.21793,0.92309,4.6715,69.66,-0.252,-0.1005,0.1515,1147.6377,0.090831,-452.818142,-452.810982,-452.810038,-452.850246,26.166,-1434.6801017901,-1441.7414605671,-1448.8523925551,-1344.811400355 -gdb_25349,c1[nH]c(=O)nc(n1)C=O,3.98414,1.2325,0.94131,4.1241,64.32,-0.2691,-0.1071,0.1619,1116.2511,0.07903,-468.87054,-468.863447,-468.862503,-468.902808,25.125,-1318.9561470281,-1325.1703686551,-1331.688304638,-1235.567731036 -gdb_25350,c1coc(=O)nc1C=O,3.89935,1.22086,0.92976,3.4503,65.61,-0.2774,-0.1205,0.1569,1126.7279,0.077289,-472.67909,-472.671896,-472.670952,-472.711487,25.631,-1359.694658817,-1365.8461295441,-1372.364065527,-1276.747381652 -gdb_25351,c1nc(nc(=O)o1)C=O,4.07692,1.23612,0.94853,1.8497,60.43,-0.286,-0.129,0.1571,1095.4401,0.065525,-488.73332,-488.726191,-488.725247,-488.765837,24.649,-1245.120300543,-1250.423379102,-1256.3483190801,-1168.625698425 -gdb_25352,C#Cc1cc([nH]c1)C=O,6.98642,0.87028,0.77388,1.7789,85.77,-0.2262,-0.0534,0.1728,1366.2885,0.101412,-399.577595,-399.569808,-399.568864,-399.610003,29.079,-1569.014718474,-1576.5724368701,-1584.276364863,-1473.2154294801 -gdb_25353,c1c(c[nH]c1C=O)C#N,6.98937,0.87194,0.77523,2.6704,78.29,-0.2567,-0.0703,0.1865,1334.5347,0.091343,-415.683299,-415.675926,-415.674982,-415.71552,26.752,-1486.740758466,-1493.669085335,-1500.780017323,-1397.2014992561 -gdb_25354,C#Cc1cc(oc1)C=O,7.1606,0.87182,0.77719,3.4682,80.55,-0.2445,-0.0669,0.1776,1349.897,0.088382,-419.434539,-419.426872,-419.425928,-419.466988,28.029,-1491.516729465,-1498.261196197,-1505.372128185,-1402.4807324731 -gdb_25355,c1c(coc1C=O)C#N,7.17629,0.87304,0.77835,0.8113,73.45,-0.2753,-0.0846,0.1907,1318.8503,0.078181,-435.537699,-435.530411,-435.529466,-435.569979,25.837,-1407.646386561,-1413.7394989511,-1420.256807425,-1324.8817145151 -gdb_25356,C#Cc1c[nH]c(n1)C=O,4.53006,0.99735,0.81739,5.8777,81.72,-0.237,-0.066,0.171,1293.2489,0.089149,-415.621335,-415.613653,-415.612709,-415.653776,28.194,-1447.85779079,-1454.592217378,-1461.703149366,-1358.45658356 -gdb_25357,c1c(nc([nH]1)C=O)C#N,4.55001,0.99859,0.81887,7.6569,73.98,-0.2708,-0.0837,0.1871,1263.9066,0.078959,-431.724684,-431.717383,-431.716439,-431.756958,25.986,-1364.1060470871,-1370.190374351,-1376.708310334,-1280.977419821 -gdb_25358,C#Cc1coc(n1)C=O,6.93147,0.91335,0.80701,2.9465,75.95,-0.2546,-0.084,0.1706,1294.6579,0.076669,-435.489302,-435.481797,-435.480852,-435.521659,26.949,-1377.2768334881,-1383.233776425,-1389.751084899,-1294.560479635 -gdb_25359,c1c(nc(o1)C=O)C#N,6.9608,0.91379,0.80775,2.0089,68.73,-0.291,-0.1024,0.1886,1265.4556,0.066367,-451.590349,-451.583206,-451.582262,-451.622539,24.835,-1292.0805640671,-1297.375485009,-1303.300424987,-1215.636790178 -gdb_25360,c1c(c[nH]c1C=O)C=O,6.96046,0.85122,0.75846,1.0342,78.29,-0.2493,-0.0622,0.1871,1376.1888,0.101955,-436.757465,-436.749835,-436.74889,-436.790032,27.452,-1545.2089095411,-1552.8645193411,-1560.567819825,-1449.2533708061 -gdb_25361,c1c(coc1C=O)C=O,7.15878,0.85167,0.76112,2.4796,73.04,-0.2666,-0.0768,0.1898,1361.3125,0.088713,-456.611729,-456.604134,-456.60319,-456.64444,26.619,-1466.0291964121,-1472.8182162831,-1479.929148271,-1376.901583106 -gdb_25362,c1c(nc([nH]1)C=O)C=O,3.64204,1.06547,0.82432,8.0482,73.68,-0.2564,-0.0777,0.1787,1272.6399,0.089479,-452.79705,-452.789476,-452.788531,-452.829734,26.767,-1421.4446819621,-1428.246252013,-1435.356556492,-1331.939935747 -gdb_25363,c1c(nc(o1)C=O)C=O,5.43644,0.94672,0.80631,2.9842,68.23,-0.2721,-0.0935,0.1786,1282.8951,0.076962,-472.664437,-472.657014,-472.65607,-472.697075,25.611,-1350.4997694401,-1356.507540606,-1363.025476589,-1267.703721944 -gdb_25364,c1c(cn2c1CC2)C=O,5.72394,1.03086,0.88334,5.4947,82.24,-0.2183,-0.0262,0.1921,1258.5618,0.126086,-400.768327,-400.760915,-400.75997,-400.800497,27.658,-1688.358145148,-1697.9282849071,-1706.817577401,-1579.03854724 -gdb_25365,c1c(nc2n1CC2)C=O,5.88208,1.05635,0.90586,7.3954,77.91,-0.2365,-0.034,0.2025,1220.7204,0.114382,-416.821547,-416.814285,-416.813341,-416.853719,26.571,-1573.1500027841,-1581.9250886401,-1590.222012638,-1470.209033861 -gdb_25366,C#Cc1ccc([nH]1)C=O,6.03789,0.89689,0.78089,3.7737,89.78,-0.2241,-0.0595,0.1646,1354.5886,0.100995,-399.573717,-399.565837,-399.564893,-399.606244,29.286,-1566.5812385721,-1574.080598631,-1581.784526624,-1470.856623149 -gdb_25367,c1cc([nH]c1C=O)C#N,6.05752,0.89792,0.782,0.8325,81.26,-0.2541,-0.08,0.174,1324.4523,0.090801,-415.675917,-415.668418,-415.667474,-415.708284,27.084,-1482.1084870281,-1488.957747763,-1496.0686797511,-1392.660844132 -gdb_25368,C#Cc1ccc(o1)C=O,3.98462,1.07413,0.84606,4.0054,84.75,-0.2384,-0.0742,0.1642,1257.739,0.088291,-419.436021,-419.428402,-419.427458,-419.468469,27.925,-1492.4466978031,-1499.221284967,-1506.332216955,-1403.4100733021 -gdb_25369,c1cc(oc1C=O)C#N,4.01199,1.07487,0.84775,5.3088,76.23,-0.2709,-0.0961,0.1748,1229.7276,0.077986,-435.535399,-435.528133,-435.527189,-435.567692,25.835,-1406.2031158611,-1412.3100334491,-1418.827969432,-1323.446601432 -gdb_25370,C#Cc1[nH]c(cn1)C=O,6.49838,0.90269,0.79259,4.4679,83.57,-0.2414,-0.0701,0.1712,1323.7205,0.089433,-415.626133,-415.618425,-415.617481,-415.65861,28.004,-1450.868578972,-1457.586690326,-1464.697622314,-1361.489962066 -gdb_25371,C#Cc1ncc(o1)C=O,4.25007,1.07162,0.85583,1.9403,78.67,-0.26,-0.0864,0.1736,1230.6759,0.076844,-435.490254,-435.482806,-435.481861,-435.522643,26.667,-1377.874222056,-1383.866933006,-1390.38424148,-1295.1779484911 -gdb_25372,c1c(oc(n1)C#N)C=O,4.2609,1.07418,0.8579,4.0912,70.8,-0.2883,-0.11,0.1784,1202.977,0.066345,-451.586383,-451.579259,-451.578315,-451.618613,24.739,-1289.5918633731,-1294.898706986,-1300.823646964,-1213.173189844 -gdb_25373,C#Cc1cnc([nH]1)C=O,6.49944,0.90019,0.79068,5.512,84.8,-0.2394,-0.0723,0.167,1327.1187,0.089331,-415.62417,-415.616472,-415.615528,-415.656628,28.066,-1449.636778805,-1456.3611652491,-1463.472097237,-1360.246239228 -gdb_25374,C#Cc1cnc(o1)C=O,6.32402,0.93226,0.81249,4.424,80.34,-0.2539,-0.0899,0.164,1286.0184,0.076594,-435.48903,-435.481511,-435.480567,-435.521423,26.888,-1377.1061510401,-1383.0543088511,-1389.572244834,-1294.4123875111 -gdb_25375,c1c(oc(n1)C=O)C#N,6.34999,0.93228,0.81293,0.0961,71.69,-0.2895,-0.1117,0.1778,1258.1343,0.066224,-451.586993,-451.579815,-451.578871,-451.619252,24.838,-1289.9746438631,-1295.2476019901,-1301.172541968,-1213.574168095 -gdb_25376,c1cc([nH]c1C=O)C=O,6.55792,0.85477,0.75621,2.4817,82.08,-0.25,-0.0844,0.1655,1378.6633,0.101331,-436.751288,-436.743548,-436.742604,-436.78394,27.804,-1541.3327864481,-1548.9193702581,-1556.623298251,-1445.430585978 -gdb_25377,c1cc(oc1C=O)C=O,3.28957,1.16997,0.86303,5.8195,75.6,-0.2673,-0.098,0.1693,1226.9264,0.088635,-456.611775,-456.604261,-456.603317,-456.644436,26.554,-1466.0580618261,-1472.8979099261,-1480.0088419141,-1376.89907307 -gdb_25378,c1c(oc(n1)C=O)C=O,4.93194,0.98492,0.82097,2.2348,70.59,-0.281,-0.1114,0.1696,1263.1181,0.076966,-472.66437,-472.656949,-472.656004,-472.697012,25.534,-1350.4577263371,-1356.4667525211,-1362.9840609951,-1267.664188877 -gdb_25379,c1cc(n2c1CC2)C=O,3.6829,1.29253,0.96853,5.295,82.99,-0.2201,-0.0361,0.184,1160.8515,0.126048,-400.768993,-400.761537,-400.760593,-400.801429,27.584,-1688.7760661421,-1698.318595505,-1707.208515508,-1579.6233856281 -gdb_25380,c1c(n2c(n1)CC2)C=O,3.86896,1.28171,0.97473,5.5187,77.11,-0.2383,-0.0486,0.1897,1140.1542,0.114539,-416.823772,-416.816444,-416.8155,-416.85623,26.46,-1574.5462103091,-1583.2798805711,-1591.576804569,-1471.78470896 -gdb_25381,c1c2n(c(n1)C=O)CC2,3.81372,1.30068,0.98201,6.8928,78.71,-0.2365,-0.0507,0.1858,1134.4761,0.114494,-416.818351,-416.811125,-416.810181,-416.850446,26.44,-1571.14448402,-1579.9421602001,-1588.239084198,-1468.155196904 -gdb_25382,N=C1NC(C=O)=CN=C1,3.01692,1.40215,0.95725,2.1997,79.32,-0.2243,-0.0999,0.1244,1132.1175,0.103051,-432.910612,-432.903344,-432.902399,-432.942656,27.15,-1480.434920525,-1488.317061074,-1496.020361558,-1383.791004417 -gdb_25383,N=C1NC(C=O)=NC=C1,3.01218,1.42245,0.96618,2.5864,76.83,-0.2298,-0.0982,0.1316,1125.92,0.103497,-432.922546,-432.915359,-432.914415,-432.95448,26.878,-1487.923612931,-1495.856581709,-1503.560509702,-1391.210670833 -gdb_25384,N=C1NC(C=O)=NC=N1,4.00318,1.21538,0.93232,1.489,70.35,-0.2491,-0.1142,0.1349,1143.5204,0.091096,-448.965549,-448.958249,-448.957305,-448.99795,26.22,-1366.304211114,-1373.277091122,-1380.38802311,-1276.261689686 -gdb_25385,N=C1OC(C=O)=CC=C1,2.99577,1.41041,0.95894,4.2724,79.55,-0.2331,-0.0944,0.1387,1135.748,0.101569,-436.727389,-436.720031,-436.719086,-436.759619,27.325,-1526.335948857,-1534.162241105,-1541.865541589,-1430.168939589 -gdb_25386,N=C1OC(C=O)=CC=N1,3.18008,1.40041,0.97226,5.4437,73.41,-0.2512,-0.1143,0.1369,1107.9496,0.089585,-452.771843,-452.76449,-452.763545,-452.804601,26.378,-1405.627062599,-1412.5673121391,-1419.677616618,-1316.16875205 -gdb_25387,N=C1OC(C=O)=CN=C1,3.07825,1.41485,0.96932,1.9595,74.57,-0.2529,-0.1084,0.1445,1108.8002,0.089657,-452.768721,-452.761438,-452.760494,-452.801001,26.423,-1403.6679795011,-1410.6521546711,-1417.763086659,-1313.90971965 -gdb_25388,N=C1OC(C=O)=NC=C1,3.07039,1.43566,0.97825,2.422,73.05,-0.2537,-0.1062,0.1475,1102.9936,0.08979,-452.781599,-452.774325,-452.773381,-452.813855,26.413,-1411.7490404031,-1418.738863154,-1425.849795142,-1321.975720336 -gdb_25389,N=C1OC(C=O)=NC=N1,3.98644,1.25335,0.95355,0.8365,66.07,-0.2754,-0.1248,0.1506,1111.4625,0.077834,-468.828491,-468.821199,-468.820254,-468.861177,25.497,-1292.570021087,-1298.659368423,-1305.176676897,-1209.443903857 -gdb_25390,c1cc([nH]c(=O)c1)C=O,2.95308,1.39383,0.9469,4.6684,77.49,-0.2355,-0.0946,0.1409,1139.4733,0.102861,-436.772972,-436.765819,-436.764875,-436.804851,26.902,-1554.9396916041,-1562.8946231971,-1570.59855119,-1458.5524266771 -gdb_25391,c1cc(oc(=O)c1)C=O,3.02061,1.40539,0.95913,6.0123,73.33,-0.2576,-0.1035,0.1541,1118.3294,0.089336,-456.62888,-456.621667,-456.620723,-456.66103,26.373,-1476.7916032711,-1483.82033158,-1490.931263568,-1387.3119574161 -gdb_25392,c1cnc(=O)[nH]c1C=O,3.11886,1.38649,0.95981,5.4881,71.33,-0.2558,-0.1143,0.1415,1110.3101,0.090875,-452.81868,-452.811573,-452.810629,-452.850751,25.976,-1435.017701632,-1442.1123183861,-1449.2232503741,-1345.1282924 -gdb_25393,c1cnc(=O)oc1C=O,3.18693,1.39636,0.97094,6.095,67.53,-0.2821,-0.1238,0.1583,1090.6675,0.077164,-472.674512,-472.667284,-472.66634,-472.707101,25.562,-1356.8219226151,-1362.952058036,-1369.469994019,-1273.995127178 -gdb_25394,c1c([nH]c(=O)cn1)C=O,3.02948,1.40049,0.95774,2.9854,72.98,-0.2515,-0.1078,0.1437,1111.993,0.090901,-452.813076,-452.806009,-452.805065,-452.844951,26.036,-1431.5011411961,-1438.62085831,-1445.731790298,-1341.4887402 -gdb_25395,c1c(oc(=O)cn1)C=O,3.74011,1.24492,0.93402,0.6803,68.61,-0.2726,-0.1202,0.1524,1124.3857,0.07725,-472.66938,-472.662217,-472.661273,-472.701506,25.612,-1353.6015464271,-1359.7724699331,-1366.2904059161,-1270.4842143231 -gdb_25396,c1cnc([nH]c1=O)C=O,3.80784,1.20702,0.9165,0.5505,71.07,-0.2592,-0.1041,0.1551,1155.4288,0.09059,-452.814725,-452.807528,-452.806584,-452.846859,26.172,-1432.5359035371,-1439.5740444811,-1446.684976469,-1342.6860273721 -gdb_25397,c1cnc(oc1=O)C=O,3.79042,1.24521,0.93729,1.7986,66.8,-0.2808,-0.1146,0.1663,1123.5641,0.077328,-472.680487,-472.673282,-472.672337,-472.71276,25.611,-1360.5712888901,-1366.715857018,-1373.2331654921,-1277.5462006091 -gdb_25398,c1nc([nH]c(=O)n1)C=O,3.21655,1.40776,0.9792,3.5592,64.45,-0.2795,-0.1248,0.1547,1077.6515,0.079299,-468.875432,-468.86845,-468.867505,-468.907455,24.926,-1322.025921056,-1328.3097961821,-1334.827104656,-1238.4837653591 -gdb_25399,c1nc(oc(=O)n1)C=O,4.02323,1.24418,0.9503,1.2802,60.73,-0.2953,-0.1341,0.1612,1094.7414,0.065295,-488.730393,-488.723181,-488.722237,-488.763032,24.792,-1243.2835817,-1248.5345770121,-1254.45951699,-1166.86553568 -gdb_25400,N=C1NC=CN=C1C=O,2.78292,1.57207,1.00458,7.1181,77.84,-0.2227,-0.0888,0.1339,1088.301,0.102436,-432.897165,-432.889673,-432.888729,-432.929712,27.602,-1471.996807002,-1479.738385535,-1487.442313528,-1375.668527921 -gdb_25401,N=C1NC=NC=C1C=O,2.72937,1.57212,0.99754,5.8609,75.11,-0.2348,-0.0808,0.1541,1090.0467,0.103373,-432.916973,-432.909634,-432.90869,-432.949096,27.116,-1484.426505274,-1492.264092684,-1499.968020677,-1387.832162377 -gdb_25402,N=C1OC=CC=C1C=O,2.79893,1.53632,0.99188,4.5829,76.66,-0.2308,-0.0863,0.1444,1097.7286,0.101788,-436.729535,-436.722154,-436.72121,-436.761769,27.358,-1527.682583171,-1535.494442712,-1543.198370705,-1431.5180839391 -gdb_25403,N=C1OC=CN=C1C=O,2.86659,1.5639,1.01187,4.8814,72.86,-0.247,-0.1057,0.1413,1067.4772,0.089334,-452.762764,-452.755335,-452.754391,-452.795523,26.672,-1399.929908388,-1406.822467244,-1413.933399232,-1310.472225348 -gdb_25404,N=C1OC=NC=C1C=O,2.80992,1.56365,1.00461,3.5929,70.59,-0.2558,-0.0967,0.1591,1069.5539,0.090107,-452.784877,-452.777565,-452.77662,-452.817144,26.378,-1413.806014905,-1420.771992314,-1427.882296793,-1324.039597437 -gdb_25405,c1cc(c(=O)[nH]c1)C=O,3.14345,1.48297,1.00761,6.9515,76.34,-0.2347,-0.0757,0.159,1084.5833,0.102717,-436.766157,-436.758913,-436.757969,-436.798218,27.008,-1550.6632177691,-1558.561046043,-1566.264974036,-1454.3901594801 -gdb_25406,c1cc(c(=O)oc1)C=O,3.20277,1.49198,1.01783,6.6486,72.08,-0.2535,-0.0925,0.161,1062.9329,0.089254,-456.628123,-456.620881,-456.619937,-456.660314,26.473,-1476.3165789581,-1483.3271095061,-1490.438041494,-1386.8626609721 -gdb_25407,c1c(c(=O)[nH]cn1)C=O,3.17665,1.50039,1.01906,5.046,70.25,-0.2477,-0.0858,0.1619,1056.3634,0.091154,-452.819854,-452.812721,-452.811777,-452.851898,25.91,-1435.7543971981,-1442.832698718,-1449.943630706,-1345.8480452231 -gdb_25408,c1c(c(=O)ocn1)C=O,3.23863,1.50808,1.02895,4.4014,66.04,-0.2644,-0.1036,0.1608,1035.4185,0.077663,-472.683564,-472.676404,-472.675459,-472.71575,25.486,-1362.502134083,-1368.6749401161,-1375.19224859,-1279.422452519 -gdb_25409,c1cnc(c(=O)[nH]1)C=O,2.80829,1.5736,1.0085,6.2858,72.45,-0.2423,-0.0995,0.1428,1068.3583,0.090596,-452.804755,-452.797545,-452.796601,-452.836904,26.279,-1426.279638807,-1433.309622134,-1440.420554122,-1336.4391752771 -gdb_25410,c1coc(=O)c(n1)C=O,2.88506,1.56974,1.01661,4.2492,68.01,-0.2601,-0.119,0.1411,1047.9845,0.077178,-472.664475,-472.657272,-472.656328,-472.696813,25.66,-1350.523614782,-1356.669437928,-1363.187373911,-1267.5393145861 -gdb_25411,N=C1NC=C(C=O)N=C1,5.23636,1.05182,0.87588,4.1714,81.31,-0.2302,-0.0696,0.1606,1223.9133,0.103093,-432.908721,-432.901452,-432.900507,-432.940769,27.138,-1479.248301006,-1487.129814046,-1494.83311453,-1382.606894934 -gdb_25412,N=C1OC=C(C=O)C=C1,5.14858,1.04396,0.86797,2.2724,78.89,-0.2364,-0.0701,0.1663,1230.9536,0.101866,-436.732236,-436.724915,-436.723971,-436.764343,27.284,-1529.37748498,-1537.2269950611,-1544.930923054,-1433.133292105 -gdb_25413,N=C1OC=C(C=O)C=N1,5.21386,1.07017,0.88792,4.2016,74.23,-0.2584,-0.0884,0.17,1193.9499,0.089691,-452.778026,-452.770725,-452.769781,-452.81044,26.482,-1409.5069507461,-1416.479830754,-1423.590762742,-1319.8327771011 -gdb_25414,N=C1OC=C(C=O)N=C1,5.13439,1.08161,0.8934,1.5105,74.11,-0.2514,-0.0908,0.1606,1189.4131,0.089712,-452.773121,-452.76587,-452.764926,-452.805276,26.481,-1406.4290191011,-1413.433274559,-1420.544206547,-1316.592320625 -gdb_25415,c1cc(=O)[nH]cc1C=O,5.14155,1.02622,0.85548,3.0762,77.68,-0.2395,-0.0609,0.1786,1237.095,0.103064,-436.774451,-436.767282,-436.766338,-436.80633,26.899,-1555.867777415,-1563.812668864,-1571.516596857,-1459.4805124881 -gdb_25416,c1c(ncc(=O)[nH]1)C=O,5.27254,1.04916,0.87504,4.7605,73.91,-0.254,-0.0782,0.1759,1202.0622,0.090733,-452.809208,-452.802094,-452.80115,-452.841156,26.164,-1429.0739363841,-1436.164160575,-1443.275092563,-1339.107343545 -gdb_25417,c1c(cnc(=O)[nH]1)C=O,5.21516,1.0549,0.87742,5.2674,72.69,-0.2615,-0.0786,0.1829,1197.5958,0.091089,-452.821603,-452.814486,-452.813542,-452.85364,25.974,-1436.851910439,-1443.940252103,-1451.051184091,-1346.941165901 -gdb_25418,c1cc(=O)occ1C=O,5.19649,1.04023,0.86673,1.4917,72.3,-0.2599,-0.0785,0.1814,1210.1329,0.089626,-456.63506,-456.627885,-456.626941,-456.66707,26.351,-1480.6696088911,-1487.722182542,-1494.83311453,-1391.102111776 -gdb_25419,c1c(=O)occ(n1)C=O,5.3315,1.06398,0.88697,2.4104,68.44,-0.2703,-0.1016,0.1687,1174.945,0.077375,-472.668431,-472.661325,-472.660381,-472.700534,25.541,-1353.0060403861,-1359.212731905,-1365.730667888,-1269.874275575 -gdb_25420,c1c(coc(=O)n1)C=O,5.25877,1.06757,0.88741,3.6759,67.55,-0.2799,-0.0985,0.1814,1173.0284,0.077423,-472.681702,-472.67451,-472.673566,-472.714055,25.628,-1361.3337123251,-1367.48643807,-1374.0043740531,-1278.358824764 -gdb_25421,C#Cc1cc(c[nH]1)C=O,6.93677,0.86017,0.76527,3.8683,85.04,-0.2213,-0.0377,0.1836,1378.5467,0.101136,-399.573024,-399.565121,-399.564177,-399.605585,29.305,-1566.146374835,-1573.631302187,-1581.33523018,-1470.4430947181 -gdb_25422,c1c(c[nH]c1C#N)C=O,6.91056,0.86207,0.76646,1.7138,77.71,-0.2525,-0.0545,0.198,1347.5426,0.091026,-415.676262,-415.668764,-415.66782,-415.70865,27.017,-1482.324977633,-1489.174865877,-1496.285797865,-1392.890512426 -gdb_25423,C#Cc1[nH]cc(n1)C=O,4.61383,0.99764,0.82027,6.7628,80.37,-0.2417,-0.0437,0.1979,1288.7652,0.089341,-415.623514,-415.615842,-415.614897,-415.655991,28.085,-1449.225132901,-1455.9658345791,-1463.076139058,-1359.846515995 -gdb_25424,c1c(nc([nH]1)C#N)C=O,4.60721,1.00089,0.82226,6.9483,73.31,-0.2636,-0.0636,0.1999,1259.43,0.079018,-431.723627,-431.716314,-431.71537,-431.755943,25.981,-1363.4427700741,-1369.51956723,-1376.037503213,-1280.3404981861 -gdb_25425,C#Cc1cc(co1)C=O,7.24826,0.86596,0.77355,2.7151,80.18,-0.2358,-0.0575,0.1783,1354.164,0.088224,-419.433734,-419.425989,-419.425045,-419.466284,28.134,-1491.0115847201,-1497.7071057501,-1504.818037738,-1402.038966137 -gdb_25426,c1c(coc1C#N)C=O,7.21991,0.86753,0.77447,1.7941,72.89,-0.2696,-0.0761,0.1935,1324.3147,0.078018,-435.534286,-435.526926,-435.525981,-435.566665,25.935,-1405.5046983441,-1411.552630086,-1418.06993856,-1322.802149689 -gdb_25427,C#Cc1nc(co1)C=O,4.80798,1.00008,0.82788,4.28,75.52,-0.2596,-0.0607,0.1989,1265.9653,0.076594,-435.486722,-435.47922,-435.478275,-435.519156,26.899,-1375.6578602681,-1381.616685732,-1388.133994206,-1292.989824608 -gdb_25428,c1c(nc(o1)C#N)C=O,4.78791,1.00396,0.82993,5.1613,68.56,-0.2794,-0.0829,0.1965,1237.3039,0.066156,-451.583619,-451.576453,-451.575509,-451.615897,24.907,-1287.8574284971,-1293.137916732,-1299.06285671,-1211.4688754001 -gdb_25429,C#Cc1c[nH]cc1C=O,2.16865,1.61527,0.92575,4.676,80.44,-0.2261,-0.0389,0.1872,1167.891,0.101248,-399.571358,-399.563484,-399.56254,-399.603878,29.399,-1565.100944841,-1572.604069954,-1580.307997947,-1469.3719368551 -gdb_25430,c1c(c(c[nH]1)C#N)C=O,2.19242,1.61163,0.92884,6.652,74.01,-0.2554,-0.0568,0.1986,1142.1458,0.091177,-415.676792,-415.669326,-415.668382,-415.709158,27.06,-1482.657557403,-1489.5275259351,-1496.638457923,-1393.209286998 -gdb_25431,C#Cc1cocc1C=O,2.17905,1.60958,0.92576,2.8021,74.74,-0.2439,-0.057,0.1869,1152.9005,0.088435,-419.432359,-419.424642,-419.423698,-419.464909,28.183,-1490.1487598451,-1496.8618511271,-1503.972783115,-1401.176141262 -gdb_25432,c1c(c(co1)C#N)C=O,2.2056,1.60327,0.9284,3.7172,68.67,-0.2734,-0.0744,0.199,1127.8922,0.078236,-435.53532,-435.527981,-435.527036,-435.567723,25.969,-1406.1535426501,-1412.2146520811,-1418.731960555,-1323.466054211 -gdb_25433,c1c(c(c[nH]1)C=O)C=O,2.61982,1.32838,0.88144,4.2783,73.9,-0.2465,-0.0601,0.1864,1204.93,0.1018,-436.7485,-436.740752,-436.739808,-436.781225,27.788,-1539.583291356,-1547.1648550941,-1554.868783087,-1443.726899043 -gdb_25434,c1c(c(co1)C=O)C=O,2.6419,1.32205,0.88112,1.3666,68.18,-0.265,-0.0735,0.1915,1191.2597,0.088758,-456.607245,-456.599571,-456.598627,-456.640112,26.787,-1463.2154460561,-1469.9548927161,-1477.0658247041,-1374.185724154 -gdb_25435,N=C1C=COC=C1C=O,2.66272,1.57199,0.98844,4.6089,73.45,-0.2396,-0.067,0.1726,1100.2551,0.102422,-436.719604,-436.712272,-436.711328,-436.75177,27.118,-1521.450791292,-1529.293398774,-1536.997326767,-1425.243621448 -gdb_25436,N=C1N=CNC=C1C=O,2.76686,1.56304,0.9988,6.0867,74.55,-0.228,-0.0698,0.1582,1088.91,0.103477,-432.915085,-432.907678,-432.906733,-432.947398,27.297,-1483.241768282,-1491.03668508,-1498.739985564,-1386.766652095 -gdb_25437,N=C1N=COC=C1C=O,2.77052,1.57606,1.00458,3.5317,68.78,-0.257,-0.0801,0.1769,1069.3266,0.09056,-452.779181,-452.771923,-452.770978,-452.811474,26.19,-1410.231723641,-1417.231586536,-1424.341891015,-1320.481621407 -gdb_25438,c1c[nH]cc(c1=O)C=O,2.67939,1.55868,0.98543,6.8759,73.72,-0.2273,-0.0638,0.1635,1100.8283,0.103102,-436.757699,-436.750397,-436.749453,-436.789696,27.252,-1545.355746647,-1553.217179399,-1560.921107392,-1449.042527782 -gdb_25439,c1cocc(c1=O)C=O,3.12796,1.47449,1.00211,6.1247,68.76,-0.2379,-0.069,0.1689,1072.3459,0.089653,-456.609846,-456.602595,-456.60165,-456.642112,26.321,-1464.8475969651,-1471.8524799321,-1478.9627844111,-1375.440742154 -gdb_25440,c1c(c(=O)nco1)C=O,3.20584,1.50347,1.02348,6.5124,64.16,-0.2539,-0.0833,0.1706,1038.8558,0.077678,-472.667035,-472.659842,-472.658898,-472.699602,25.433,-1352.1300378221,-1358.282136058,-1364.800072041,-1269.2894371871 -gdb_25441,N=C1C=CN(C=O)C=N1,5.10738,1.10296,0.90707,3.2535,79.28,-0.2391,-0.0648,0.1742,1185.7951,0.103399,-432.920704,-432.913542,-432.912597,-432.952675,26.636,-1486.767741353,-1494.716397856,-1502.41969834,-1390.078017088 -gdb_25442,N=C1N=CN(C=O)C=N1,5.33338,1.11977,0.92547,4.5437,74.1,-0.2604,-0.0744,0.1861,1151.4857,0.09143,-448.970413,-448.963322,-448.962377,-449.002668,25.652,-1369.35641489,-1376.460444279,-1383.570748758,-1279.222277148 -gdb_25443,c1cn(ccc1=O)C=O,5.12815,1.06375,0.881,3.4112,77.28,-0.2408,-0.0676,0.1732,1206.2041,0.102872,-436.762391,-436.755294,-436.754349,-436.794182,26.688,-1548.300018875,-1556.2900909721,-1563.993391456,-1451.857533156 -gdb_25444,c1cn(cnc1=O)C=O,5.17092,1.09674,0.90483,5.3589,71.71,-0.2553,-0.0778,0.1775,1166.2094,0.090809,-452.814323,-452.807248,-452.806303,-452.846345,25.835,-1432.283644919,-1439.3983419611,-1446.50864644,-1342.363487746 -gdb_25445,c1nc(=O)ncn1C=O,5.37772,1.11543,0.92381,5.3599,66.48,-0.2708,-0.0889,0.1819,1131.5988,0.078801,-468.866057,-468.858992,-468.858048,-468.898921,24.887,-1316.143024181,-1322.37481606,-1328.892752043,-1233.128603553 -gdb_25446,C#Cc1ccn(c1)C=O,6.68371,0.89479,0.78914,1.6102,83.63,-0.2283,-0.0501,0.1783,1342.2387,0.100945,-399.575378,-399.567638,-399.566694,-399.607739,28.941,-1567.623531021,-1575.21074234,-1582.914670333,-1471.794749104 -gdb_25447,c1cn(cc1C#N)C=O,6.6415,0.89756,0.7907,2.7132,76.24,-0.2583,-0.0693,0.189,1310.689,0.090836,-415.680565,-415.673226,-415.672281,-415.712747,26.659,-1485.02514886,-1491.974811035,-1499.085115514,-1395.461416799 -gdb_25448,C#Cc1cn(cn1)C=O,7.17427,0.90318,0.80219,2.8618,78.48,-0.2388,-0.0641,0.1747,1310.4692,0.089292,-415.628129,-415.620522,-415.619578,-415.660464,27.76,-1452.121086936,-1458.902576699,-1466.013508687,-1362.653363752 -gdb_25449,c1c(ncn1C=O)C#N,7.12859,0.90561,0.80353,4.5689,71.17,-0.274,-0.0835,0.1904,1279.9768,0.079073,-431.731324,-431.724103,-431.723158,-431.76348,25.562,-1368.272706847,-1374.407234831,-1380.924543305,-1285.070033519 -gdb_25450,c1cn(cc1C=O)C=O,6.84448,0.86817,0.77044,2.6554,76.24,-0.2532,-0.0683,0.185,1355.6917,0.101453,-436.754583,-436.746992,-436.746048,-436.787108,27.375,-1543.4004286031,-1551.080511254,-1558.784439247,-1447.41853449 -gdb_25451,c1c(ncn1C=O)C=O,7.20689,0.87785,0.78254,4.8646,71.17,-0.2592,-0.0794,0.1798,1325.595,0.089642,-452.804293,-452.796797,-452.795853,-452.836849,26.321,-1425.989729649,-1432.8402454021,-1439.95117739,-1336.404662282 -gdb_25452,C#Cc1cccn1C=O,2.24476,1.73442,0.97843,2.0818,82.24,-0.2234,-0.052,0.1714,1117.1871,0.101109,-399.576436,-399.568752,-399.567808,-399.608706,28.779,-1568.287435543,-1575.909787366,-1583.613715359,-1472.401550307 -gdb_25453,c1cc(n(c1)C=O)C#N,2.25132,1.74643,0.9835,3.5412,75.59,-0.2546,-0.0727,0.182,1090.6851,0.090947,-415.67924,-415.671945,-415.671001,-415.711363,26.512,-1484.193699435,-1491.1709720061,-1498.281903994,-1394.5929443431 -gdb_25454,C#Cc1nccn1C=O,2.29191,1.75217,0.99301,0.9808,77.1,-0.2423,-0.0677,0.1747,1088.1538,0.08952,-415.628908,-415.6214,-415.620456,-415.661124,27.541,-1452.6099164471,-1459.453529601,-1466.564461589,-1363.067519692 -gdb_25455,c1cn(c(n1)C#N)C=O,2.29644,1.7667,0.99852,3.0875,70.63,-0.2732,-0.09,0.1831,1062.064,0.079145,-431.728596,-431.721436,-431.720492,-431.760667,25.466,-1366.560862295,-1372.733668328,-1379.251604311,-1283.3048507021 -gdb_25456,C#Cc1cncn1C=O,2.27363,1.72504,0.98085,2.7178,76.46,-0.2409,-0.0663,0.1745,1097.8579,0.089608,-415.630374,-415.622818,-415.621874,-415.662659,27.575,-1453.529844641,-1460.343337363,-1467.454269351,-1364.030746007 -gdb_25457,c1c(n(cn1)C=O)C#N,2.28291,1.73341,0.98528,1.1883,70,-0.2747,-0.0873,0.1874,1072.0954,0.079331,-431.731366,-431.724175,-431.723231,-431.76352,25.4,-1368.299062225,-1374.4524154791,-1380.970351462,-1285.095133879 -gdb_25458,c1cc(n(c1)C=O)C=O,2.69572,1.4081,0.92495,1.6186,76.01,-0.2501,-0.0776,0.1725,1158.6691,0.101497,-436.751331,-436.743721,-436.742777,-436.783874,27.338,-1541.359769335,-1549.0279293151,-1556.731857308,-1445.389170384 -gdb_25459,c1cn(c(n1)C=O)C=O,2.76535,1.41785,0.93729,2.6615,71.29,-0.2678,-0.0938,0.174,1131.6546,0.089581,-452.799169,-452.791655,-452.790711,-452.831766,26.364,-1422.774373533,-1429.613594124,-1436.724526112,-1333.2150340351 -gdb_25460,c1c(n(cn1)C=O)C=O,2.73698,1.40421,0.92806,1.604,69.97,-0.2696,-0.0904,0.1792,1139.2021,0.089792,-452.803717,-452.796185,-452.795241,-452.83633,26.271,-1425.628284465,-1432.456209894,-1439.567141882,-1336.078985111 -gdb_25461,N=C1C=CC=CN1C=O,2.75256,1.64308,1.0289,3.7188,79.1,-0.2155,-0.0686,0.1469,1080.5098,0.115082,-416.870102,-416.862815,-416.861871,-416.902216,27.651,-1603.618702279,-1612.3781004101,-1620.675024408,-1500.6413378341 -gdb_25462,N=C1C=CN=CN1C=O,2.75955,1.67917,1.04394,2.8629,73.34,-0.24,-0.0801,0.1598,1051.3633,0.10339,-432.922962,-432.915759,-432.914814,-432.95503,26.641,-1488.184656675,-1496.107585309,-1503.810885793,-1391.555800783 -gdb_25463,N=C1C=NC=CN1C=O,2.83513,1.6318,1.03569,1.5263,75.24,-0.2321,-0.0884,0.1437,1056.4897,0.103084,-432.912497,-432.905312,-432.904368,-432.944608,26.718,-1481.61777499,-1489.551998786,-1497.255926779,-1385.015901985 -gdb_25464,N=C1N=CC=CN1C=O,3.21428,1.574,1.07873,5.4731,74.96,-0.2336,-0.0762,0.1573,1034.0413,0.102752,-432.909615,-432.902375,-432.901431,-432.94197,26.772,-1479.809294052,-1487.709004853,-1495.412932846,-1383.360533243 -gdb_25465,N=C1N=CN=CN1C=O,2.86558,1.69109,1.06348,0.9584,68.54,-0.2606,-0.0961,0.1645,1019.4776,0.091624,-448.97909,-448.971955,-448.971011,-449.011451,25.62,-1374.801310483,-1381.877729476,-1388.988661464,-1284.733688695 -gdb_25466,c1ccn(c(=O)c1)C=O,2.7798,1.64649,1.03403,3.5901,73.55,-0.2387,-0.0786,0.1601,1059.9428,0.102839,-436.774466,-436.767386,-436.766442,-436.806217,26.628,-1555.8771900501,-1563.8779298,-1571.581857793,-1459.409603971 -gdb_25467,c1cnc(=O)n(c1)C=O,3.31167,1.57847,1.06896,6.858,69.7,-0.2606,-0.088,0.1727,1019.4708,0.09019,-452.810865,-452.803652,-452.802708,-452.843934,25.957,-1430.113718797,-1437.1418195971,-1444.252751585,-1340.850563547 -gdb_25468,c1cn(c(=O)cn1)C=O,2.86379,1.63518,1.04086,1.5076,69.67,-0.2544,-0.0993,0.1551,1036.2879,0.090804,-452.813964,-452.806977,-452.806033,-452.845718,25.747,-1432.058369188,-1439.2282870221,-1446.33921901,-1341.970039603 -gdb_25469,c1cncn(c1=O)C=O,2.78628,1.68088,1.04841,1.7181,67.98,-0.2666,-0.0906,0.1759,1031.519,0.091083,-452.825829,-452.818813,-452.817869,-452.857616,25.663,-1439.503763473,-1446.655483546,-1453.766415534,-1349.436141685 -gdb_25470,c1ncn(c(=O)n1)C=O,2.88974,1.6979,1.0695,1.7807,63.17,-0.2863,-0.1074,0.1789,999.3128,0.079193,-468.878296,-468.871339,-468.870395,-468.910279,24.705,-1323.823106832,-1330.122669683,-1336.640605666,-1240.255850775 -gdb_25471,O=CC1CC2=CC=CN12,3.45837,1.40659,1.11228,3.0027,77.05,-0.204,-0.038,0.166,1072.8511,0.125169,-400.752972,-400.745443,-400.744499,-400.786009,27.799,-1678.7227444531,-1688.2194656591,-1697.109385662,-1569.947196848 -gdb_25472,O=CC1CC2=CN=CN12,3.4669,1.4317,1.13366,4.823,72.46,-0.2236,-0.047,0.1766,1039.9359,0.114058,-416.808826,-416.801556,-416.800611,-416.841439,26.398,-1565.1674607951,-1573.937526579,-1582.233823068,-1462.503223341 -gdb_25473,O=CC1CC2=NC=CN12,3.55685,1.4153,1.12863,3.8414,72.13,-0.2232,-0.0471,0.1762,1043.6768,0.113789,-416.810249,-416.802899,-416.801955,-416.843222,26.574,-1566.060406102,-1574.780271166,-1583.077195164,-1463.622071888 -gdb_25474,O=CC1CN2C=CC=C12,4.12315,1.21072,1.05907,1.9908,77.67,-0.2072,-0.0297,0.1775,1122.0774,0.12546,-400.754678,-400.747159,-400.746215,-400.787541,27.725,-1679.793274807,-1689.296271103,-1698.186191106,-1570.908540636 -gdb_25475,O=CC1CN2C=CN=C12,4.20222,1.23376,1.07661,2.8048,72.7,-0.2248,-0.0379,0.1869,1090.3768,0.114108,-416.811907,-416.80457,-416.803626,-416.844656,26.493,-1567.1008160241,-1575.828838705,-1584.125762703,-1464.521919794 -gdb_25476,O=CC1CN2C=NC=C12,4.15582,1.21649,1.07383,3.0996,72.89,-0.2269,-0.039,0.1879,1093.0636,0.11433,-416.810541,-416.803268,-416.802324,-416.843127,26.337,-1566.24363873,-1575.011821987,-1583.308745985,-1463.562458533 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-gdb_25593,N=COCC1=CNC=N1,6.40014,0.77084,0.69096,2.0767,73.61,-0.2264,0.0208,0.2472,1544.8654,0.12571,-434.095943,-434.087435,-434.086491,-434.131916,29.286,-1596.38917109,-1605.2703059671,-1614.16022597,-1488.839776071 -gdb_25594,N=COCC1=COC=C1,4.25373,0.92116,0.80815,3.5683,72.27,-0.2316,0.0113,0.243,1374.8955,0.124947,-437.900713,-437.892558,-437.891614,-437.935057,29.016,-1634.755698859,-1643.8589719221,-1652.748891925,-1526.544281845 -gdb_25595,N=COCC1=COC=N1,6.51377,0.76885,0.69065,1.8061,69.27,-0.2496,-0.0016,0.2479,1526.1934,0.113196,-453.963252,-453.955015,-453.954071,-453.998433,27.955,-1525.3953128661,-1533.5579499381,-1541.854873936,-1424.086494852 -gdb_25596,c1c[nH]cc1CCC=O,5.91664,0.67586,0.64054,4.1107,80.12,-0.2091,-0.0154,0.1937,1692.7985,0.147923,-401.994952,-401.986123,-401.985179,-402.030194,31.637,-1830.2247523591,-1840.6828173531,-1850.758729366,-1709.461900327 -gdb_25597,c1c(nc[nH]1)CCC=O,6.22138,0.69221,0.65529,5.4032,76.21,-0.2257,-0.0133,0.2124,1641.2005,0.136684,-418.057819,-418.04927,-418.048326,-418.092723,30.193,-1721.0701893181,-1730.814776579,-1740.297692587,-1606.4726132111 -gdb_25598,c1cocc1CCC=O,6.16662,0.67679,0.63449,2.0411,75.39,-0.2286,-0.0239,0.2047,1673.4299,0.135524,-421.861866,-421.853327,-421.852382,-421.896863,30.123,-1758.9830280801,-1768.7345179401,-1778.216806439,-1644.804000476 -gdb_25599,c1c(nco1)CCC=O,6.35721,0.68834,0.65355,2.8839,71.71,-0.2449,-0.0224,0.2224,1623.6151,0.124184,-437.925862,-437.917543,-437.916599,-437.960613,28.845,-1650.5369227001,-1659.5372842871,-1668.42720429,-1542.5809018491 -gdb_25600,c1c[nH]cc1NCC=O,3.83742,0.99201,0.82642,2.4646,76.12,-0.1854,-0.0215,0.1639,1344.057,0.136579,-418.034216,-418.025692,-418.024747,-418.068252,31.446,-1706.2590943911,-1716.0193693771,-1725.501657876,-1591.116840472 -gdb_25601,c1c(nc[nH]1)NCC=O,4.03107,0.9944,0.82976,1.9815,71.79,-0.1934,-0.0265,0.167,1317.9741,0.125278,-434.100055,-434.09174,-434.090796,-434.134097,30.034,-1598.969488098,-1607.9717322121,-1616.861652215,-1490.2083732001 -gdb_25602,c1cocc1NCC=O,3.88375,0.98945,0.82666,3.5055,71.67,-0.2043,-0.0297,0.1745,1327.2811,0.124162,-437.901607,-437.893385,-437.892441,-437.935527,29.885,-1635.3166919051,-1644.3779218651,-1653.2678418681,-1526.839211075 -gdb_25603,c1c(nco1)NCC=O,4.08004,0.98852,0.8287,1.865,67.43,-0.213,-0.0352,0.1778,1303.6008,0.112736,-453.968233,-453.960128,-453.959183,-454.002286,28.692,-1528.520935195,-1536.7664034551,-1545.062699944,-1426.5042870291 -gdb_25604,c1c[nH]cc1OCC=O,6.93661,0.73071,0.66383,3.8828,72.88,-0.2023,-0.0287,0.1735,1584.2643,0.123503,-437.908628,-437.900064,-437.89912,-437.943057,30.504,-1639.7224325941,-1648.569054476,-1657.458974479,-1531.564353845 -gdb_25605,c1c(nc[nH]1)OCC=O,7.24399,0.74933,0.68195,5.4658,68.78,-0.2087,-0.0248,0.184,1532.9169,0.112186,-453.974722,-453.966307,-453.965363,-454.009832,29.02,-1532.5928410961,-1540.643781566,-1548.940705564,-1431.239469943 -gdb_25606,c1cocc1OCC=O,7.07755,0.72911,0.66378,1.862,68.42,-0.2222,-0.0372,0.1851,1564.4093,0.111181,-457.775294,-457.767081,-457.766136,-457.809511,28.845,-1568.3250860831,-1576.5034108801,-1584.7997073691,-1466.771539559 -gdb_25607,c1c(nco1)OCC=O,7.43971,0.74428,0.67945,2.702,64.5,-0.2302,-0.0353,0.1949,1516.7307,0.099668,-473.840965,-473.832768,-473.831823,-473.876058,27.642,-1460.9300582781,-1468.229242966,-1475.93254345,-1366.303583605 -gdb_25608,c1c[nH]cc1CNC=O,3.82776,1.02258,0.87117,3.0658,75.09,-0.2052,0.0309,0.2361,1304.0611,0.138185,-418.067318,-418.058933,-418.057989,-418.101626,30.576,-1727.030897309,-1736.878396046,-1746.361312054,-1612.0593258381 -gdb_25609,c1c(nc[nH]1)CNC=O,5.65853,0.8087,0.73795,6.0516,72.48,-0.234,0.0174,0.2514,1466.0563,0.126759,-434.130485,-434.122257,-434.121313,-434.165695,29.113,-1618.0645869681,-1627.121424365,-1636.011344368,-1510.0364025821 -gdb_25610,c1cocc1CNC=O,3.81386,1.04112,0.88504,3.8102,70.58,-0.224,0.0118,0.2358,1271.3177,0.125586,-437.933327,-437.925174,-437.92423,-437.967535,29.204,-1655.2212773851,-1664.3258054661,-1673.215725469,-1546.924519147 -gdb_25611,c1c(nco1)CNC=O,4.95725,0.84671,0.78083,3.125,67.82,-0.2512,-0.0089,0.2423,1397.3697,0.11427,-453.997514,-453.989531,-453.988587,-454.032297,27.809,-1546.8950262241,-1555.2170505821,-1563.51397458,-1445.336459628 -gdb_25612,c1c[nH]cc1COC=O,4.26918,0.89574,0.80256,4.2912,71.95,-0.2175,0.0109,0.2284,1383.1286,0.125265,-437.938411,-437.930157,-437.929212,-437.973024,29.45,-1658.411533141,-1667.452682813,-1676.341975307,-1550.3689160481 -gdb_25613,c1c(nc[nH]1)COC=O,4.65594,0.88581,0.79058,4.1367,67.82,-0.2356,0.0069,0.2426,1372.2697,0.113846,-453.999801,-453.991754,-453.99081,-454.034378,28.087,-1548.3301393071,-1556.6120030891,-1564.908927087,-1446.6423058571 -gdb_25614,c1cocc1COC=O,4.60322,0.87331,0.77514,4.0744,67.82,-0.2367,0.0021,0.2388,1392.6031,0.11262,-457.804053,-457.79602,-457.795076,-457.838675,28.05,-1586.3716174141,-1594.662893831,-1602.959817829,-1485.0722120351 -gdb_25615,c1c(nco1)COC=O,4.9469,0.86214,0.77063,2.7046,63.74,-0.2585,-0.0097,0.2488,1378.7779,0.101243,-473.866499,-473.858678,-473.857733,-473.900823,26.791,-1476.9528730841,-1484.4880011561,-1492.19130164,-1381.84384399 -gdb_25616,c1ccn(c1)CCC=O,5.84896,0.71987,0.67889,1.5459,80.05,-0.21,-0.0345,0.1755,1615.8347,0.14783,-401.98739,-401.978687,-401.977743,-402.022624,31.016,-1825.479529301,-1836.016660429,-1846.092572442,-1704.711657197 -gdb_25617,c1cn(cn1)CCC=O,6.2584,0.71349,0.67173,1.659,75.25,-0.2302,-0.0415,0.1887,1599.8184,0.136624,-418.046312,-418.037797,-418.036853,-418.081508,29.623,-1713.849443255,-1723.6153658221,-1733.09828183,-1599.435099776 -gdb_25618,CC#Cc1c(cc[nH]1)C,3.31939,0.98042,0.76407,1.5925,95.77,-0.1866,0.0125,0.1991,1496.3769,0.147334,-364.843175,-364.833528,-364.832584,-364.87957,33.925,-1871.659171629,-1881.6045617701,-1891.680473783,-1751.8758611461 -gdb_25619,CC#Cc1c(cco1)C,3.33364,0.99343,0.77272,0.8807,91.8,-0.2003,-0.0065,0.1938,1469.8549,0.134769,-384.710185,-384.700846,-384.699901,-384.747066,32.474,-1800.4776882141,-1809.7277983831,-1819.210086882,-1687.7369112381 -gdb_25620,CC#Cc1c(nc[nH]1)C,3.45304,0.97213,0.7658,3.4066,90.8,-0.201,0.002,0.203,1474.7057,0.136046,-380.904542,-380.895168,-380.894224,-380.94063,32.541,-1761.5633450881,-1770.7908649331,-1780.273780941,-1647.9647633091 -gdb_25621,CC#Cc1c(nco1)C,3.46585,0.98371,0.77361,2.1321,87,-0.216,-0.0185,0.1974,1449.9899,0.123507,-400.773089,-400.763993,-400.763049,-400.809348,31.18,-1691.3463430061,-1699.8597576091,-1708.749677612,-1584.5926293991 -gdb_25622,CC#Cc1c(cc[nH]1)N,3.4606,0.9811,0.76885,1.4949,93.03,-0.1693,0.0183,0.1876,1465.6921,0.13669,-380.888936,-380.879592,-380.878648,-380.924045,33.769,-1751.770439634,-1761.0167847491,-1770.499700757,-1637.557526544 -gdb_25623,CC#Cc1c(cco1)N,3.47479,0.99303,0.77681,1.8068,89.22,-0.1824,0.0003,0.1826,1440.2662,0.124233,-400.756504,-400.747513,-400.746568,-400.791655,32.167,-1680.939106241,-1689.5184092891,-1698.407701783,-1573.4901126621 -gdb_25624,CC#Cc1c(nc[nH]1)N,3.60663,0.97091,0.76926,2.7718,88.41,-0.1773,0.0089,0.1862,1446.707,0.125478,-396.954085,-396.945027,-396.944082,-396.989221,32.326,-1644.0478521311,-1652.584484567,-1661.473777061,-1536.2292557511 -gdb_25625,CC#Cc1c(nco1)N,3.62097,0.98099,0.77618,2.0231,84.76,-0.1914,-0.0111,0.1803,1423.2695,0.112929,-416.822759,-416.813964,-416.81302,-416.857973,30.936,-1573.9105436921,-1581.723658251,-1590.020582249,-1472.8784571471 -gdb_25626,CC#Cc1c(cc[nH]1)O,3.53929,0.98189,0.77236,2.6075,88.56,-0.1812,0.0116,0.1928,1441.9815,0.124213,-400.767113,-400.758032,-400.757088,-400.802236,32.608,-1687.5963492221,-1696.1191764601,-1705.009096463,-1580.1297853911 -gdb_25627,CC#Cc1c(nc[nH]1)O,3.65423,0.96589,0.76763,2.5828,84.13,-0.1893,0.0041,0.1934,1434.3642,0.113215,-416.832391,-416.823661,-416.822716,-416.867334,30.96,-1579.95471038,-1587.8086130241,-1596.1049095131,-1478.7525688961 -gdb_25628,CC#Cc1c(nco1)O,3.67297,0.97607,0.77488,0.4295,80.68,-0.204,-0.018,0.186,1410.2501,0.100578,-436.699239,-436.690747,-436.689803,-436.734165,29.602,-1508.6715705071,-1515.786267549,-1523.490195542,-1414.1963255031 -gdb_25629,CC#Cc1cc[nH]c1C,3.41989,0.96164,0.75768,2.0732,93.5,-0.188,0.0263,0.2144,1504.1472,0.147399,-364.843212,-364.833622,-364.832678,-364.879257,33.913,-1871.6823894621,-1881.6635476161,-1891.739459629,-1751.6794508291 -gdb_25630,CC#Cc1c([nH]cn1)C,3.43298,0.98107,0.77035,3.6752,89.16,-0.1988,0.0165,0.2154,1469.2828,0.136072,-380.901387,-380.892078,-380.891134,-380.937037,32.5,-1759.5835541931,-1768.8518621231,-1778.334778131,-1645.7101234721 -gdb_25631,CC#Cc1ccoc1C,3.50333,0.95489,0.75745,0.6949,88.75,-0.204,0.0053,0.2093,1488.0977,0.13479,-384.712148,-384.702812,-384.701868,-384.748691,32.536,-1801.7094883811,-1810.9614810771,-1820.444397085,-1688.7566133631 -gdb_25632,CC#Cc1c(ocn1)C,3.51649,0.97267,0.76923,2.0326,84.55,-0.216,-0.0061,0.21,1455.0023,0.12348,-400.772048,-400.762974,-400.76203,-400.807627,31.213,-1690.6931061371,-1699.2203259381,-1708.110245941,-1583.5126864101 -gdb_25633,CC#Cc1cc[nH]c1N,3.56804,0.96382,0.764,2.1102,89.97,-0.1751,0.0339,0.209,1471.6228,0.13672,-380.889202,-380.879851,-380.878907,-380.924613,33.596,-1751.937357028,-1761.17930958,-1770.662225588,-1637.9139516561 -gdb_25634,CC#Cc1c([nH]cn1)N,3.57593,0.98276,0.77615,3.8441,85.9,-0.1861,0.0251,0.2112,1437.5817,0.125332,-396.946818,-396.937737,-396.936793,-396.982009,32.181,-1639.487744228,-1648.0099439571,-1656.89986396,-1531.7036608431 -gdb_25635,CC#Cc1ccoc1N,3.68229,0.95687,0.76381,1.5442,85.78,-0.1802,0.0229,0.2031,1455.5661,0.124088,-400.760463,-400.7514,-400.750456,-400.795725,32.377,-1683.4234143721,-1691.957536772,-1700.847456775,-1576.0440742921 -gdb_25636,CC#Cc1c(ocn1)N,3.6867,0.97384,0.7748,3.0441,81.93,-0.1928,0.0112,0.2041,1423.6373,0.112644,-416.819505,-416.810659,-416.809715,-416.85441,31.094,-1571.868629406,-1579.649741006,-1587.946665004,-1470.64264258 -gdb_25637,CC#Cc1cc[nH]c1O,3.67672,0.96575,0.76852,1.0244,85.44,-0.1795,0.0362,0.2157,1446.9783,0.124221,-400.768745,-400.759683,-400.758739,-400.803796,32.625,-1688.6204439101,-1697.1551938191,-1706.045113822,-1581.108699431 -gdb_25638,CC#Cc1c([nH]cn1)O,3.67159,0.98354,0.77951,2.8483,81.47,-0.1917,0.0267,0.2183,1414.6911,0.112843,-416.825279,-416.816484,-416.81554,-416.860128,31.173,-1575.4918663721,-1583.3049809311,-1591.6019049291,-1474.230739042 -gdb_25639,CC#Cc1cc(c[nH]1)C,6.22966,0.72059,0.65111,1.5892,97.73,-0.1876,0.0106,0.1982,1741.2375,0.147336,-364.842396,-364.83276,-364.831816,-364.878707,33.948,-1871.1703421181,-1881.1226348581,-1891.198546871,-1751.3343208791 -gdb_25640,CC#Cc1cc(co1)C,6.50895,0.72688,0.65922,0.7426,93.68,-0.2018,-0.0084,0.1934,1711.4996,0.134793,-384.709357,-384.700026,-384.699082,-384.746126,32.49,-1799.9581107621,-1809.2132410031,-1818.696157011,-1687.1470527781 -gdb_25641,CC#Cc1cc(c[nH]1)N,6.33223,0.72425,0.65313,1.6931,94.44,-0.1727,0.0119,0.1846,1697.8562,0.136379,-380.88587,-380.876361,-380.875417,-380.921989,33.978,-1749.8464970401,-1758.9893031701,-1768.472219178,-1636.2673680401 -gdb_25642,CC#Cc1cc(co1)N,6.59311,0.73147,0.66171,1.5277,90.33,-0.1885,-0.0067,0.1817,1667.3635,0.12395,-400.753085,-400.743964,-400.743019,-400.788812,32.386,-1678.7936529701,-1687.2913798481,-1696.180672342,-1571.7061045751 -gdb_25643,CC#Cc1cc(c[nH]1)O,6.42583,0.72237,0.65201,1.6304,89.55,-0.1817,0.0068,0.1885,1669.9615,0.123871,-400.763669,-400.754419,-400.753474,-400.799259,32.945,-1685.4352082261,-1693.8519864431,-1702.741278937,-1578.2616910981 -gdb_25644,CC#Cc1[nH]cc(n1)C,5.9757,0.75447,0.67552,3.2971,92.76,-0.2028,-0.0035,0.1993,1673.1123,0.135819,-380.902158,-380.892784,-380.89184,-380.938317,32.649,-1760.067363632,-1769.2948834771,-1778.777799485,-1646.513334992 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-gdb_25657,CC#Cc1cnc([nH]1)C,5.96095,0.74492,0.66769,3.5533,92.99,-0.2002,0.0004,0.2007,1683.0892,0.135977,-380.905984,-380.896563,-380.895619,-380.942202,32.534,-1762.468213066,-1771.6662399881,-1781.149155996,-1648.9512074571 -gdb_25658,CC#Cc1cnc(o1)C,5.78067,0.77021,0.68547,1.9584,89.16,-0.2149,-0.019,0.1959,1632.9119,0.12335,-400.776172,-400.767024,-400.76608,-400.812406,31.231,-1693.280953253,-1701.7617373881,-1710.651657391,-1586.5115519211 -gdb_25659,CC#Cc1cnc(o1)N,5.9796,0.77401,0.68865,2.0034,86.33,-0.1947,-0.0055,0.1892,1591.35,0.112827,-416.828238,-416.819437,-416.818492,-416.863598,31.012,-1577.3486655031,-1585.1580150081,-1593.454311497,-1476.4081952721 -gdb_25660,CC#Cc1cnc([nH]1)O,6.27713,0.74731,0.67061,2.2054,84.16,-0.1936,0.0056,0.1992,1614.2459,0.113117,-416.836303,-416.827536,-416.826592,-416.872134,30.98,-1582.409525588,-1590.2402103991,-1598.537134397,-1481.7646120961 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-gdb_25689,CC#Cc1cc([nH]c1)N,6.29979,0.71664,0.64762,1.882,90.82,-0.1825,0.0276,0.2101,1709.444,0.136435,-380.886775,-380.877256,-380.876312,-380.923537,33.683,-1750.414392685,-1759.5509237251,-1769.033839733,-1637.2387519721 -gdb_25690,CC#Cc1c[nH]c(n1)N,6.04325,0.75271,0.67306,3.2172,86.72,-0.1879,0.0188,0.2067,1639.2286,0.125175,-396.951781,-396.942657,-396.941712,-396.987369,32.425,-1642.602071395,-1651.0972882371,-1659.986580731,-1535.0671090831 -gdb_25691,CC#Cc1cc([nH]c1)O,6.41682,0.71697,0.64752,1.2474,86,-0.1816,0.0256,0.2073,1678.3499,0.123807,-400.765196,-400.75593,-400.754986,-400.80086,33.02,-1686.393414469,-1694.800152542,-1703.690072545,-1579.2663330071 -gdb_25692,CC#Cc1c[nH]c(n1)O,6.15447,0.75235,0.67321,2.0343,81.71,-0.1951,0.0143,0.2094,1610.6813,0.112926,-416.833199,-416.824426,-416.823482,-416.868508,31.181,-1580.461737652,-1588.2886574091,-1596.5855814071,-1479.4892644621 -gdb_25693,CC#Cc1cc(oc1)C,6.52938,0.71433,0.64909,0.597,90.12,-0.2057,0.0041,0.2098,1726.5828,0.134761,-384.711404,-384.702052,-384.701107,-384.748004,32.572,-1801.2426216851,-1810.484574237,-1819.966862736,-1688.32551468 -gdb_25694,CC#Cc1coc(n1)C,6.27879,0.74543,0.6719,1.0299,85.61,-0.2175,-0.0064,0.211,1661.8546,0.123234,-400.773276,-400.764107,-400.763163,-400.809411,31.396,-1691.4636871891,-1699.9312936351,-1708.821213638,-1584.6321624661 -gdb_25695,CC#Cc1cc(oc1)N,6.73245,0.71791,0.65188,1.5478,86.41,-0.1859,0.0101,0.196,1682.0129,0.12381,-400.757628,-400.748415,-400.747471,-400.793721,32.569,-1681.6444263571,-1690.0844224071,-1698.97434241,-1574.7865462561 -gdb_25696,CC#Cc1coc(n1)N,6.47162,0.75093,0.67611,1.4677,81.84,-0.2016,0.0011,0.2027,1616.1631,0.112692,-416.824541,-416.815716,-416.814772,-416.85989,31.177,-1575.0287647301,-1582.8230540191,-1591.119978017,-1474.0813919001 -gdb_25697,CC#Cc1c[nH]cc1C,3.37591,0.96637,0.75837,1.7969,92.63,-0.1928,0.025,0.2177,1501.279,0.147338,-364.840993,-364.831342,-364.830398,-364.877635,34.055,-1870.2899469911,-1880.2328270961,-1890.308739109,-1750.6616312311 -gdb_25698,CC#Cc1c[nH]cc1N,3.53581,0.97019,0.76572,1.7313,89.76,-0.1789,0.026,0.2049,1466.8273,0.136585,-380.885755,-380.876355,-380.875411,-380.920845,33.99,-1749.7743335051,-1758.9855381161,-1768.468454124,-1635.5494977441 -gdb_25699,CC#Cc1c[nH]cc1O,3.63445,0.97281,0.7711,1.7934,85.71,-0.1938,0.0185,0.2122,1440.6227,0.124255,-400.764815,-400.755753,-400.754809,-400.799782,32.727,-1686.15433354,-1694.6890834491,-1703.579003452,-1578.5898783051 -gdb_25700,CC#Cc1cocc1C,3.39564,0.96316,0.75739,1.1073,87.37,-0.2108,0.0029,0.2137,1484.9819,0.134926,-384.707983,-384.698647,-384.697703,-384.744452,32.556,-1799.0959133961,-1808.3479060921,-1817.8308221,-1686.0966027121 -gdb_25701,CC#Cc1cocc1N,3.56521,0.96742,0.76524,1.9721,84.48,-0.197,0.0037,0.2007,1449.6115,0.124236,-400.752834,-400.743791,-400.742847,-400.787754,32.409,-1678.6361482111,-1687.1828207911,-1696.072740794,-1571.0422000531 -gdb_25702,CC#CCc1ccc[nH]1,4.53338,0.8173,0.70954,2.1932,86.99,-0.1946,0.0486,0.2432,1592.5653,0.148024,-364.829375,-364.820142,-364.819198,-364.865496,32.787,-1862.9995474291,-1873.2047262961,-1883.280638309,-1743.0442994801 -gdb_25703,CC#CCc1ccco1,4.22773,0.79425,0.74196,0.4097,83.15,-0.2167,0.019,0.2357,1575.9956,0.135387,-384.696542,-384.687503,-384.686559,-384.733162,31.472,-1791.9165829271,-1801.3549457961,-1810.837861804,-1679.0120261021 -gdb_25704,CC#CCc1cnc[nH]1,4.62987,0.80963,0.71161,4.1325,82.4,-0.2157,0.0345,0.2502,1569.9179,0.136843,-380.888253,-380.879248,-380.878304,-380.92419,31.344,-1751.3418509871,-1760.8009216531,-1770.283837661,-1637.6485153491 -gdb_25705,CC#CCc1cnco1,4.38353,0.79249,0.73967,2.083,78.65,-0.2396,0.003,0.2426,1552.5017,0.124213,-400.756842,-400.748014,-400.74707,-400.793032,30.125,-1681.1512042831,-1689.8327912981,-1698.722711301,-1574.3541925551 -gdb_25706,CC#CCc1[nH]ccn1,4.84893,0.82674,0.71252,3.8861,82.22,-0.2142,0.0391,0.2533,1558.6469,0.13664,-380.891869,-380.882828,-380.881884,-380.928346,31.473,-1753.610923531,-1763.0474038731,-1772.530319881,-1640.256442753 -gdb_25707,CC#CCc1ncco1,4.43779,0.81055,0.74834,1.5782,78.58,-0.2391,0.0043,0.2433,1537.2184,0.12403,-400.758522,-400.749654,-400.74871,-400.795461,30.241,-1682.2054194031,-1690.8619060581,-1699.751826061,-1575.8784119161 -gdb_25708,CC#CCc1cc[nH]c1,4.79734,0.77627,0.67369,1.7877,86.25,-0.2004,0.05,0.2504,1650.9235,0.147858,-364.826841,-364.817515,-364.816571,-364.86326,33.04,-1861.4094396231,-1871.5562601531,-1881.632172166,-1741.6411893561 -gdb_25709,CC#CCc1c[nH]cn1,5.01397,0.78129,0.68163,3.4299,81.95,-0.2177,0.0348,0.2526,1616.3131,0.136549,-380.889327,-380.880264,-380.879319,-380.92557,31.622,-1752.015795653,-1761.4384707971,-1770.920759296,-1638.5144777691 -gdb_25710,CC#CCc1ccoc1,4.41323,0.76042,0.69943,0.8494,82.08,-0.2219,0.0206,0.2425,1622.8787,0.135487,-384.693714,-384.684691,-384.683746,-384.73008,31.488,-1790.1419874751,-1799.5903904881,-1809.072678987,-1677.0780433641 -gdb_25711,CC#CCc1cocn1,5.06041,0.78135,0.68253,1.6355,77.59,-0.2398,0.0057,0.2455,1596.3072,0.124097,-400.757917,-400.749112,-400.748167,-400.793705,30.25,-1681.8257764581,-1690.5217961801,-1699.411088674,-1574.7765061121 -gdb_25712,CC#CCn1cccc1,4.03139,0.78488,0.77361,2.1561,86.73,-0.2009,0.0348,0.2358,1572.904,0.147747,-364.818207,-364.808993,-364.808049,-364.855183,32.371,-1855.991526917,-1866.208628455,-1876.284540468,-1736.5727991631 -gdb_25713,CC#CCn1ccnc1,4.52404,0.78866,0.73464,4.2745,82.23,-0.2213,0.0267,0.2479,1567.9989,0.136614,-380.877795,-380.868803,-380.867859,-380.914482,30.939,-1744.779361865,-1754.2465901481,-1763.729506156,-1631.5566579771 -gdb_25714,Cc1cc[nH]c1C(=O)C,2.54971,1.54427,0.97332,3.9787,83.8,-0.217,-0.0312,0.1858,1195.0199,0.147308,-402.02228,-402.013149,-402.012205,-402.056536,33.148,-1847.3733183111,-1857.641875587,-1867.7177876,-1725.991742405 -gdb_25715,Cc1ccoc1C(=O)C,2.55273,1.56724,0.98284,3.0119,79.54,-0.2352,-0.0456,0.1896,1174.0032,0.134762,-421.891199,-421.882303,-421.881359,-421.925404,31.771,-1777.389749577,-1786.917218724,-1796.400134732,-1662.713734845 -gdb_25716,Cc1c([nH]cn1)C(=O)C,2.64092,1.5158,0.97472,4.4153,78.98,-0.2339,-0.0428,0.1911,1176.8818,0.135941,-418.082111,-418.073173,-418.072228,-418.116557,31.832,-1736.3136379461,-1745.814124206,-1755.296412705,-1621.428662717 -gdb_25717,Cc1c(ocn1)C(=O)C,2.65053,1.54838,0.98933,2.3461,74.6,-0.2534,-0.0571,0.1963,1150.9152,0.123326,-437.952638,-437.943945,-437.943001,-437.986605,30.574,-1667.3391036841,-1676.104776905,-1684.994696908,-1558.891115777 -gdb_25718,CC(=O)c1c(cc[nH]1)N,2.65435,1.55876,0.98906,3.5497,81.69,-0.1887,-0.0216,0.1671,1156.0025,0.136672,-418.07671,-418.06795,-418.067005,-418.110047,32.949,-1732.924461837,-1742.536644699,-1752.018933198,-1617.3435791271 -gdb_25719,CC(=O)c1c(cco1)N,2.66047,1.5956,1.00435,3.0935,77.32,-0.206,-0.0338,0.1722,1129.2368,0.124245,-437.946434,-437.937935,-437.936991,-437.979975,31.362,-1663.4460378481,-1672.3334478151,-1681.223367818,-1554.730731107 -gdb_25720,CC(=O)c1c(nc[nH]1)N,2.76191,1.54497,0.99752,3.546,76.86,-0.1982,-0.0291,0.1691,1131.1412,0.125325,-434.141095,-434.132534,-434.131589,-434.174334,31.667,-1624.7224574581,-1633.5703343581,-1642.459626852,-1515.457452833 -gdb_25721,CC(=O)c1c(nco1)N,2.76634,1.57672,1.01102,1.7702,72.62,-0.2159,-0.043,0.1729,1106.5693,0.112739,-454.011409,-454.002983,-454.002039,-454.044991,30.303,-1555.6142637791,-1563.65830165,-1571.9552256481,-1453.3020588741 -gdb_25722,CC(=O)c1c(cc[nH]1)O,2.72264,1.57129,1.00255,4.8072,76.93,-0.2094,-0.0356,0.1737,1126.7553,0.124669,-437.958187,-437.949858,-437.948914,-437.99146,30.8,-1670.8211511251,-1679.8152376221,-1688.705157625,-1561.937671972 -gdb_25723,CC(=O)c1c(cco1)O,2.72523,1.60793,1.01762,2.953,72.63,-0.2277,-0.0492,0.1785,1100.5664,0.112218,-457.826149,-457.818094,-457.81715,-457.859824,29.163,-1600.2370562781,-1608.514527497,-1616.8114514951,-1498.3433998761 -gdb_25724,CC(=O)c1c(nc[nH]1)O,2.82642,1.56334,1.01295,5.784,71.88,-0.2224,-0.0459,0.1765,1100.9853,0.11349,-454.019367,-454.011339,-454.010395,-454.052335,29.301,-1560.6079804011,-1568.901766854,-1577.198690852,-1457.91048497 -gdb_25725,CC(=O)c1c(nco1)O,2.82631,1.59558,1.0263,3.4183,67.7,-0.2418,-0.0609,0.1808,1076.8402,0.100916,-473.887631,-473.879782,-473.878838,-473.920889,27.901,-1490.2133932721,-1497.730951092,-1505.434879085,-1394.4354395841 -gdb_25726,Cc1cc[nH]c1C(=O)N,2.59706,1.53539,0.98605,4.076,79.49,-0.2161,-0.0149,0.2012,1163.1377,0.137595,-418.088916,-418.080297,-418.079353,-418.122424,32.201,-1740.583836691,-1750.284498322,-1759.76741433,-1625.1102580201 -gdb_25727,Cc1c([nH]cn1)C(=O)N,2.69455,1.52113,0.99282,4.8101,74.64,-0.2313,-0.0247,0.2066,1138.9707,0.126111,-434.149171,-434.140748,-434.139804,-434.182515,30.967,-1629.7902201421,-1638.724693284,-1647.614613287,-1520.591103962 -gdb_25728,Cc1ccoc1C(=O)N,2.61059,1.58751,0.99326,3.2042,74.77,-0.2309,-0.0241,0.2068,1136.9387,0.124113,-437.961753,-437.952757,-437.951812,-437.996933,31.689,-1673.0588482191,-1681.6343862131,-1690.523678707,-1565.3720287291 -gdb_25729,Cc1c(ocn1)C(=N)N,2.67405,1.57335,0.99748,3.4255,75.47,-0.2279,-0.0271,0.2009,1134.7008,0.125361,-434.116626,-434.108144,-434.1072,-434.150164,31.152,-1609.367939737,-1618.265389848,-1627.155309851,-1500.290560303 -gdb_25730,Cc1c(ocn1)C(=O)N,2.70784,1.56976,0.99985,3.3725,70.22,-0.2492,-0.0361,0.213,1113.7101,0.112816,-454.023205,-454.014529,-454.013585,-454.057145,30.456,-1563.0163599431,-1570.903520564,-1579.200444562,-1460.9288032601 -gdb_25731,c1nc(c(o1)C(=N)N)N,2.77783,1.60257,1.01768,2.3669,73.29,-0.197,-0.0175,0.1795,1091.1634,0.114977,-450.173242,-450.165242,-450.164298,-450.205613,30.706,-1496.290817937,-1504.601547133,-1512.898471131,-1392.858509467 -gdb_25732,NC(=[NH2+])C1=C([O-])C=CN1,2.76831,1.56676,1.00377,5.4655,80.49,-0.1804,-0.0225,0.158,1116.2943,0.126655,-434.117808,-434.109773,-434.108829,-434.150007,31.522,-1610.1096553751,-1619.2876020091,-1628.177522012,-1500.19204139 -gdb_25733,NC(=[NH2+])C1=C([O-])N=CN1,2.87878,1.55452,1.01222,7.6262,75.42,-0.1926,-0.0302,0.1624,1091.617,0.11515,-450.182708,-450.174731,-450.173787,-450.214949,30.589,-1502.230818131,-1510.555980034,-1518.852904032,-1398.716933491 -gdb_25734,c1nc(c(o1)C(=N)N)O,2.83882,1.63077,1.03627,5.1042,68.37,-0.2162,-0.0292,0.187,1057.2628,0.102722,-470.053396,-470.045831,-470.044887,-470.085482,28.654,-1433.357312818,-1441.052455685,-1448.756383678,-1336.483728416 -gdb_25735,c1c[nH]c(c1N)C(=O)N,2.71116,1.56475,0.99953,3.3314,77.18,-0.1869,-0.0083,0.1786,1122.2692,0.127029,-434.141591,-434.13341,-434.132466,-434.174001,31.936,-1625.033701922,-1634.1200322421,-1643.009952245,-1515.248492336 -gdb_25736,c1coc(c1N)C(=O)N,2.71746,1.61124,1.01282,2.9229,72.57,-0.2015,-0.016,0.1855,1094.7357,0.11407,-454.01444,-454.006257,-454.005313,-454.046998,31.053,-1557.516243558,-1565.7127661161,-1574.009690114,-1454.561469437 -gdb_25737,c1[nH]c(c(n1)N)C(=O)N,2.82065,1.5509,1.00684,3.8785,72.54,-0.1959,-0.0156,0.1803,1097.9985,0.115558,-450.205802,-450.197764,-450.19682,-450.238217,30.774,-1516.722510977,-1525.009394831,-1533.306318829,-1413.3178129031 -gdb_25738,c1nc(c(o1)C(=O)N)N,2.82412,1.59299,1.0194,2.3593,68.15,-0.211,-0.0265,0.1845,1071.9398,0.102556,-470.079226,-470.071125,-470.070181,-470.11184,29.993,-1449.565870288,-1456.924668331,-1464.628596324,-1353.023610638 -gdb_25739,c1c[nH]c(c1O)C(=O)N,2.78901,1.58071,1.01225,5.1094,72.59,-0.2054,-0.0183,0.1872,1092.2346,0.114812,-454.023447,-454.015654,-454.01471,-454.055627,30.104,-1563.168217121,-1571.609468189,-1579.906392187,-1459.976244598 -gdb_25740,c1[nH]c(c(n1)O)C(=O)N,2.89933,1.57253,1.02171,6.5213,67.73,-0.2173,-0.0274,0.1899,1066.7915,0.103368,-470.084944,-470.077309,-470.076364,-470.117125,28.847,-1453.1539667501,-1460.8051839871,-1468.5084844711,-1356.339995703 -gdb_25741,c1nc(c(o1)C(=O)N)O,2.88998,1.61489,1.03599,4.6892,63.34,-0.2341,-0.0396,0.1945,1040.7934,0.090382,-489.957017,-489.949219,-489.948275,-489.989833,27.899,-1385.1495614021,-1391.809941928,-1398.920873916,-1295.471622703 -gdb_25742,Cc1c(cc[nH]1)C(=O)C,2.60665,1.48609,0.95776,3.9302,82.21,-0.2124,-0.0186,0.1938,1209.3365,0.147558,-402.024114,-402.015043,-402.014098,-402.058528,33.008,-1848.5241698171,-1858.830377633,-1868.905662137,-1727.2417403331 -gdb_25743,Cc1c(nc[nH]1)C(=O)C,2.61962,1.53592,0.97995,4.6549,77.96,-0.2306,-0.026,0.2046,1173.5779,0.136122,-418.085632,-418.076773,-418.075829,-418.119675,31.72,-1738.523097135,-1748.073156606,-1757.556072614,-1623.385235779 -gdb_25744,Cc1c(cco1)C(=O)C,2.67183,1.47571,0.962,2.4897,77.51,-0.229,-0.0354,0.1936,1189.9231,0.134782,-421.891281,-421.882453,-421.881509,-421.925319,31.795,-1777.4412053151,-1787.0113450741,-1796.494261082,-1662.66039658 -gdb_25745,Cc1c(nco1)C(=O)C,2.6849,1.52169,0.98301,2.2781,73.37,-0.2479,-0.0434,0.2046,1155.8082,0.123349,-437.954352,-437.945699,-437.944755,-437.988205,30.583,-1668.41465411,-1677.205427691,-1686.095347694,-1559.8951301771 -gdb_25746,CC(=O)c1cc[nH]c1N,2.72351,1.51471,0.98061,3.7927,79.57,-0.1867,-0.0093,0.1774,1163.2999,0.136858,-418.078451,-418.069833,-418.068889,-418.111555,32.656,-1734.016955006,-1743.718244146,-1753.201160154,-1618.289862699 -gdb_25747,CC(=O)c1c([nH]cn1)N,2.72718,1.56766,1.00286,4.7586,75.66,-0.2028,-0.0162,0.1866,1128.0556,0.125378,-434.138806,-434.130322,-434.129378,-434.172178,31.33,-1623.286089357,-1632.18228445,-1641.072204453,-1514.104543429 -gdb_25748,CC(=O)c1ccoc1N,2.80683,1.50673,0.98703,2.0442,75.36,-0.197,-0.0177,0.1793,1142.2092,0.124027,-437.949997,-437.941556,-437.940611,-437.983062,31.543,-1665.681852415,-1674.605657904,-1683.494950398,-1556.6678513901 -gdb_25749,CC(=O)c1c(ocn1)N,2.80708,1.55574,1.00778,2.6637,71.52,-0.214,-0.025,0.189,1108.8754,0.112508,-454.011294,-454.002948,-454.002004,-454.044607,30.359,-1555.5421002441,-1563.6363388351,-1571.9332628331,-1453.061095418 -gdb_25750,CC(=O)c1cc[nH]c1O,2.81832,1.53306,0.99909,3.1573,74.78,-0.2006,-0.0219,0.1787,1129.6534,0.124559,-437.964229,-437.956073,-437.955129,-437.997226,30.467,-1674.6125605031,-1683.7152060571,-1692.60512606,-1565.555888866 -gdb_25751,CC(=O)c1c([nH]cn1)O,2.81202,1.58738,1.02098,3.1515,70.87,-0.2186,-0.0296,0.189,1095.1382,0.113164,-454.022408,-454.014379,-454.013435,-454.055866,29.168,-1562.5162352701,-1570.8093942141,-1579.1063182121,-1460.126219249 -gdb_25752,Cc1c(cc[nH]1)C(=O)N,2.6709,1.49796,0.97055,3.7621,77.99,-0.2094,0.0051,0.2145,1170.9384,0.13743,-418.092873,-418.084157,-418.083213,-418.126549,32.539,-1743.0668898041,-1752.7066830621,-1762.18959907,-1627.6987326451 -gdb_25753,Cc1c(cco1)C(=O)N,2.73574,1.48923,0.97476,3.0891,73.53,-0.2261,-0.0125,0.2136,1151.4326,0.124652,-437.960548,-437.952043,-437.951099,-437.994068,31.316,-1672.3026998741,-1681.186344787,-1690.07626479,-1563.5742154441 -gdb_25754,Cc1c(nc[nH]1)C(=O)N,2.673,1.56439,0.99296,4.0879,73.67,-0.2271,0.0016,0.2287,1132.9241,0.126008,-434.159079,-434.150469,-434.149525,-434.192539,31.339,-1636.007579314,-1644.824708273,-1653.714628276,-1526.881254178 -gdb_25755,Cc1c(nco1)C(=N)N,2.70402,1.55181,0.99331,1.302,74.35,-0.2235,-0.012,0.2115,1136.7913,0.125569,-434.12173,-434.113349,-434.112405,-434.154922,31.012,-1612.5707456731,-1621.5315741931,-1630.421494196,-1503.276248125 -gdb_25756,Cc1c(nco1)C(=O)N,2.73857,1.54973,0.99582,2.2774,69.38,-0.2464,-0.0193,0.2271,1115.4614,0.113307,-454.027835,-454.019458,-454.018514,-454.061082,30.147,-1565.921726613,-1573.996512425,-1582.293436423,-1463.399306193 -gdb_25757,c1nc(c(o1)N)C(=N)N,2.81314,1.58593,1.01605,1.4642,72.14,-0.1969,0.009,0.2059,1091.1829,0.114873,-450.17696,-450.169009,-450.168065,-450.209203,30.66,-1498.623896399,-1506.965373536,-1515.262297534,-1395.111266777 -gdb_25758,NC(=[NH2+])C1=C([O-])OC=C1,2.91375,1.51626,0.99971,5.9188,74.84,-0.1837,-0.0181,0.1656,1104.0774,0.114166,-454.012997,-454.005123,-454.004178,-454.045115,30.672,-1556.610748071,-1565.0011709101,-1573.2974673991,-1453.37986999 -gdb_25759,NC(=[NH2+])C1=C([O-])OC=N1,2.89165,1.57631,1.0226,4.9294,70.91,-0.1992,-0.025,0.1743,1068.5011,0.103158,-470.081061,-470.073398,-470.072453,-470.113072,29.283,-1450.717349303,-1458.350996288,-1466.054296772,-1353.796701726 -gdb_25760,c1c[nH]c(c1C(=O)N)N,2.79397,1.52482,0.9887,3.0489,75.13,-0.1833,0.0142,0.1975,1128.2519,0.126681,-434.146111,-434.137802,-434.136858,-434.178697,32.237,-1627.870042602,-1636.87605177,-1645.765971773,-1518.1952746 -gdb_25761,c1[nH]c(c(n1)C(=O)N)N,2.77909,1.59149,1.01369,3.6988,71,-0.1993,0.0117,0.211,1090.2596,0.115224,-450.21057,-450.202246,-450.201301,-450.243478,30.962,-1519.714473889,-1527.821890169,-1536.118186658,-1416.619137752 -gdb_25762,c1coc(c1C(=O)N)N,2.87748,1.51807,0.99546,2.0515,71.1,-0.1932,0.0058,0.199,1106.876,0.113982,-454.01748,-454.009411,-454.008467,-454.049902,31.031,-1559.423870918,-1567.691929502,-1575.9888535,-1456.383755573 -gdb_25763,c1nc(c(o1)N)C(=O)N,2.85973,1.57889,1.01828,1.8308,67.13,-0.2099,0.0019,0.2118,1071.4079,0.102366,-470.0824,-470.074241,-470.073297,-470.115209,29.969,-1451.557583854,-1458.879986375,-1466.5839143681,-1355.137688459 -gdb_25764,c1c[nH]c(c1C(=O)N)O,2.89699,1.54537,1.00801,3.2425,70.45,-0.1936,0.0073,0.2009,1093.5349,0.11424,-454.032721,-454.024812,-454.023868,-454.064986,30.331,-1568.987735587,-1577.356195611,-1585.653119609,-1465.849101329 -gdb_25765,NC1=C([NH+]=CN1)C([O-])=O,2.78496,1.60812,1.02143,11.6742,68.02,-0.2024,-0.0443,0.1582,1063.7084,0.103226,-470.050657,-470.043048,-470.042104,-470.082902,28.453,-1431.638565667,-1439.306098138,-1447.010026131,-1334.864755196 -gdb_25766,Cc1cc([nH]c1)C(=O)C,4.11791,1.01719,0.82407,4.2253,85.25,-0.2176,-0.033,0.1847,1389.8137,0.147194,-402.021248,-402.012032,-402.011088,-402.055748,33.232,-1846.7257290231,-1856.940948034,-1867.016860047,-1725.497265313 -gdb_25767,Cc1cc(oc1)C(=O)C,4.23269,1.03117,0.83775,3.3004,80.56,-0.2343,-0.0471,0.1873,1359.3532,0.134651,-421.889858,-421.880919,-421.879974,-421.924075,31.844,-1776.5482600081,-1786.0487462681,-1795.531034767,-1661.8797753841 -gdb_25768,CC(=O)c1cc(c[nH]1)N,4.16653,1.02603,0.8284,4.4148,82.51,-0.193,-0.031,0.162,1347.8648,0.136281,-418.065449,-418.056419,-418.055474,-418.099301,33.255,-1725.8580829881,-1735.30083842,-1744.783126919,-1610.6003674131 -gdb_25769,CC(=O)c1cc(co1)N,4.27196,1.04187,0.84277,3.8483,77.74,-0.2107,-0.0453,0.1654,1316.8685,0.123813,-437.934184,-437.925465,-437.924521,-437.967906,31.756,-1655.7590525981,-1664.5084105851,-1673.398330588,-1547.1573249861 -gdb_25770,CC(=O)c1cc(c[nH]1)O,4.20076,1.02464,0.82799,2.9442,77.7,-0.207,-0.0362,0.1708,1321.0188,0.123874,-437.943172,-437.934442,-437.933498,-437.97673,32.096,-1661.3991034901,-1670.141558878,-1679.031478881,-1552.6944644021 -gdb_25771,Cc1c[nH]c(n1)C(=O)C,3.90686,1.09792,0.86621,2.3123,80.54,-0.2301,-0.0472,0.1829,1316.2275,0.135812,-418.088442,-418.079445,-418.078501,-418.123082,31.778,-1740.286397425,-1749.7498606541,-1759.232776662,-1625.523158942 -gdb_25772,Cc1coc(n1)C(=O)C,4.1783,1.08317,0.86942,4.22,75.94,-0.2512,-0.0627,0.1885,1305.0592,0.122906,-437.945225,-437.936477,-437.935532,-437.979305,30.806,-1662.687379467,-1671.4185396931,-1680.307832187,-1554.310300077 -gdb_25773,CC(=O)c1[nH]cc(n1)N,3.95457,1.11039,0.87252,2.9269,78.5,-0.2006,-0.0446,0.1561,1274.3213,0.125165,-434.136519,-434.127833,-434.126888,-434.170338,31.589,-1621.8509762741,-1630.620414549,-1639.509707043,-1512.9499268691 -gdb_25774,CC(=O)c1nc(co1)N,4.21778,1.09823,0.87685,4.3476,73.69,-0.2186,-0.0606,0.158,1261.3407,0.112155,-453.993491,-453.984989,-453.984045,-454.027058,30.678,-1544.3705575171,-1552.366904704,-1560.663828702,-1442.0489399771 -gdb_25775,CC(=O)c1[nH]cc(n1)O,3.99024,1.10993,0.87303,1.0961,73.6,-0.2166,-0.0514,0.1653,1248.3083,0.112935,-454.016784,-454.008465,-454.007521,-454.050285,30.211,-1558.987124654,-1567.098305988,-1575.395229986,-1456.62409152 -gdb_25776,CC(=O)c1nc(co1)O,4.25128,1.09822,0.87748,2.7918,69.01,-0.2374,-0.0687,0.1688,1235.133,0.099935,-473.87232,-473.864178,-473.863233,-473.905614,29.225,-1480.6056029731,-1487.939300656,-1495.64260114,-1384.8502396091 -gdb_25777,Cc1cc([nH]c1)C(=O)N,4.24066,1.01813,0.83389,4.3015,80.48,-0.2152,-0.0153,0.1999,1352.4641,0.137415,-418.088046,-418.07936,-418.078416,-418.121625,32.325,-1740.0379038611,-1749.6965223891,-1759.179438397,-1624.6088783291 -gdb_25778,Cc1c[nH]c(n1)C(=O)N,4.10466,1.10363,0.87449,1.5837,75.29,-0.2261,-0.0206,0.2055,1278.047,0.125759,-434.161086,-434.152415,-434.15147,-434.194699,31.413,-1637.266989877,-1646.0458407871,-1654.935133281,-1528.236673618 -gdb_25779,Cc1cc(oc1)C(=N)N,4.31103,1.04558,0.8465,2.435,81.07,-0.2136,-0.0168,0.1968,1339.8458,0.136735,-418.053982,-418.045313,-418.044369,-418.087492,32.4,-1718.6624372851,-1728.3317234661,-1737.814639474,-1603.190113632 -gdb_25780,Cc1cc(oc1)C(=O)N,4.36849,1.03912,0.84383,3.4694,75.53,-0.2304,-0.0253,0.2051,1321.767,0.124004,-437.960412,-437.95138,-437.950435,-437.995242,31.771,-1672.2173586501,-1680.77030632,-1689.659598814,-1564.3109110101 -gdb_25781,Cc1coc(n1)C(=N)N,4.0736,1.12586,0.88818,2.2732,76.36,-0.2324,-0.0309,0.2015,1272.3485,0.125308,-434.116074,-434.107645,-434.106701,-434.149333,31.133,-1609.0215547691,-1617.952262857,-1626.84218286,-1499.769100324 -gdb_25782,Cc1coc(n1)C(=O)N,4.30171,1.09286,0.87619,4.857,70.98,-0.2486,-0.0413,0.2073,1267.8181,0.112434,-454.016034,-454.007337,-454.006393,-454.050017,30.67,-1558.5164929041,-1566.3904758361,-1574.6873998341,-1456.4559191081 -gdb_25783,c1c(coc1C(=N)N)N,4.37626,1.04783,0.84696,3.9895,77.01,-0.2044,-0.0204,0.184,1300.2762,0.125974,-434.098459,-434.089962,-434.089018,-434.131882,32.293,-1597.967983734,-1606.85602121,-1615.745941213,-1488.818440765 -gdb_25784,c1c(nc(o1)C(=N)N)N,4.25461,1.1188,0.88719,4.267,72.74,-0.2129,-0.0345,0.1784,1237.1109,0.11469,-450.165275,-450.157051,-450.156107,-450.198137,31.039,-1491.291453734,-1499.461620914,-1507.758544912,-1388.167252183 -gdb_25785,c1c(nc(o1)C(=N)N)O,4.29227,1.11828,0.88765,2.4129,68.41,-0.2283,-0.0429,0.1854,1211.3053,0.102396,-470.043947,-470.036062,-470.035117,-470.076562,29.659,-1427.427980277,-1434.922320264,-1442.625620748,-1330.886348136 -gdb_25786,c1c(c[nH]c1C(=O)N)N,4.289,1.02734,0.83845,4.0023,77.46,-0.1907,-0.0142,0.1764,1310.5399,0.126534,-434.132195,-434.123708,-434.122764,-434.165208,32.292,-1619.1376273581,-1628.031939924,-1636.921859927,-1509.730805699 -gdb_25787,c1c(coc1C(=O)N)N,4.40645,1.05017,0.84894,3.7277,72.37,-0.2069,-0.0237,0.1832,1279.479,0.113378,-454.004405,-453.995777,-453.994833,-454.037846,31.621,-1551.2191907431,-1559.136471796,-1567.433395794,-1448.8185070691 -gdb_25788,c1c(c[nH]c1C(=O)N)O,4.32786,1.02564,0.83744,3.1272,72.81,-0.2042,-0.0194,0.1848,1284.2321,0.114025,-454.009803,-454.00156,-454.000615,-454.042611,31.231,-1554.606484325,-1562.765356343,-1571.061652832,-1451.8085874541 -gdb_25789,c1c(nc([nH]1)C(=O)N)N,4.15477,1.11575,0.88051,2.3863,72.73,-0.1967,-0.0188,0.1778,1236.7667,0.114977,-450.208628,-450.200168,-450.199223,-450.241709,31.314,-1518.495851411,-1526.517926467,-1534.814222956,-1415.509074331 -gdb_25790,c1c(nc(o1)C(=O)N)N,4.33936,1.10834,0.88368,4.706,68.18,-0.2155,-0.0394,0.176,1224.3804,0.101666,-470.064031,-470.055569,-470.054625,-470.097521,30.56,-1440.030871033,-1447.163138327,-1454.86706632,-1344.038309267 -gdb_25791,c1c(nc([nH]1)C(=O)N)O,4.1957,1.1147,0.88072,1.2457,68.12,-0.2122,-0.0258,0.1864,1211.0768,0.102721,-470.088748,-470.080646,-470.079702,-470.121523,29.981,-1455.541010986,-1462.89918152,-1470.603109513,-1359.099780285 -gdb_25792,c1c(nc(o1)C(=O)N)O,4.37604,1.10829,0.88433,3.5596,63.79,-0.2342,-0.0478,0.1864,1198.2536,0.089447,-489.942953,-489.93486,-489.933916,-489.976134,29.119,-1376.324274826,-1382.799540197,-1389.910472185,-1286.875376912 -gdb_25793,Cc1ccc([nH]1)C(=O)C,3.92198,1.0657,0.84681,2.3398,85.87,-0.2138,-0.0325,0.1813,1358.8765,0.147447,-402.030808,-402.02164,-402.020696,-402.065509,32.853,-1852.724715063,-1862.970054506,-1873.045966519,-1731.622380662 -gdb_25794,Cc1ccc(o1)C(=O)C,3.70414,1.12587,0.87276,3.837,81.43,-0.2288,-0.0452,0.1836,1304.4666,0.134531,-421.894651,-421.885714,-421.88477,-421.928897,31.818,-1779.5559106451,-1789.057651923,-1798.540567931,-1664.9056237821 -gdb_25795,CC(=O)c1ccc([nH]1)N,3.99193,1.07401,0.85174,3.5235,83.87,-0.191,-0.0234,0.1676,1318.7477,0.136497,-418.077447,-418.068405,-418.067461,-418.112892,32.827,-1733.3869359701,-1742.822161294,-1752.305077302,-1619.1288422321 -gdb_25796,CC(=O)c1ccc(o1)N,3.77263,1.13582,0.87841,5.2861,79.96,-0.2019,-0.0334,0.1685,1265.0219,0.123768,-437.943863,-437.935176,-437.934232,-437.977498,31.756,-1661.8327122091,-1670.6021504841,-1679.492070487,-1553.1763913141 -gdb_25797,CC(=O)c1ccc([nH]1)O,4.02389,1.07405,0.85226,3.6841,78.1,-0.2034,-0.0277,0.1758,1293.4988,0.124125,-437.955184,-437.946494,-437.94555,-437.989287,31.664,-1668.9367415981,-1677.7042973461,-1686.594217349,-1560.5740949151 -gdb_25798,Cc1[nH]c(cn1)C(=O)C,4.12319,1.0626,0.85384,0.7591,80.1,-0.2341,-0.0436,0.1905,1332.8041,0.135986,-418.090105,-418.081068,-418.080124,-418.124982,31.634,-1741.329944892,-1750.7683077611,-1760.251223769,-1626.715426042 -gdb_25799,Cc1ncc(o1)C(=O)C,3.89791,1.11851,0.87857,3.5661,75.84,-0.2507,-0.0568,0.1939,1281.353,0.123068,-437.954692,-437.945889,-437.944945,-437.988984,30.664,-1668.6280071701,-1677.3246544011,-1686.214574404,-1560.383959688 -gdb_25800,CC(=O)c1cnc(o1)N,3.9891,1.12895,0.88524,4.8777,73.83,-0.2234,-0.0439,0.1794,1240.7841,0.112576,-454.0086,-454.000166,-453.999222,-454.042018,30.486,-1553.8515909981,-1561.8906087971,-1570.187532795,-1451.4364746171 -gdb_25801,CC(=O)c1cnc([nH]1)O,4.26274,1.07113,0.86061,1.4924,72.24,-0.2254,-0.0405,0.1848,1266.5078,0.113215,-454.021213,-454.012883,-454.011939,-454.055102,29.968,-1561.7663620151,-1569.87064075,-1578.167564748,-1459.646802373 -gdb_25802,Cc1cnc([nH]1)C(=O)C,4.09425,1.07991,0.86364,2.799,81.26,-0.2293,-0.0459,0.1834,1324.1343,0.136034,-418.088621,-418.079674,-418.07873,-418.12314,31.605,-1740.398721536,-1749.8935602151,-1759.376476223,-1625.559554464 -gdb_25803,Cc1cnc(o1)C(=O)C,4.08027,1.11027,0.8823,3.0483,76.76,-0.2483,-0.0606,0.1877,1289.7427,0.123069,-437.950904,-437.942127,-437.941183,-437.985147,30.653,-1666.251003078,-1674.963965543,-1683.853885546,-1557.976207655 -gdb_25804,CC(=O)c1[nH]c(cn1)N,4.15764,1.08931,0.86891,3.9556,79.44,-0.2061,-0.0385,0.1676,1283.8689,0.125026,-434.134071,-434.125237,-434.124293,-434.169363,31.541,-1620.314834242,-1628.9914011851,-1637.881321188,-1512.338105594 -gdb_25805,CC(=O)c1ncc(o1)N,4.13787,1.12366,0.88919,4.2307,75.85,-0.2168,-0.0502,0.1667,1247.9431,0.112118,-453.99954,-453.990937,-453.989993,-454.033521,30.673,-1548.1663594581,-1556.099328236,-1564.396252234,-1446.104530644 -gdb_25806,Cc1ccc([nH]1)C(=O)N,3.94975,1.06592,0.8527,4.7583,81.14,-0.2109,-0.0149,0.196,1322.5255,0.137434,-418.090558,-418.081889,-418.080945,-418.124172,32.209,-1741.614206469,-1751.2834926501,-1760.766408658,-1626.207143752 -gdb_25807,Cc1ccc(o1)C(=O)N,3.90931,1.1236,0.87754,4.1016,76.32,-0.2251,-0.0244,0.2006,1273.1803,0.123995,-437.964788,-437.955837,-437.954893,-437.999155,31.705,-1674.9633380341,-1683.567113933,-1692.4570339361,-1566.766353727 -gdb_25808,Cc1cnc([nH]1)C(=O)N,4.19206,1.09368,0.8721,1.7616,75.91,-0.2249,-0.0199,0.205,1282.5846,0.125951,-434.161071,-434.152431,-434.151486,-434.194596,31.259,-1637.257577242,-1646.055880931,-1654.945173425,-1528.172040191 -gdb_25809,Cc1cnc(o1)C(=N)N,4.1221,1.13114,0.89377,1.6262,77.09,-0.23,-0.0297,0.2003,1266.2549,0.12536,-434.118235,-434.109817,-434.108873,-434.151473,31.031,-1610.3776017181,-1619.3152124051,-1628.205132408,-1501.111969584 -gdb_25810,Cc1cnc(o1)C(=O)N,4.17654,1.12433,0.89077,2.9759,71.66,-0.245,-0.0386,0.2064,1249.3003,0.11285,-454.022724,-454.014164,-454.01322,-454.056434,30.345,-1562.714528114,-1570.674479779,-1578.971403777,-1460.482644361 -gdb_25811,Cc1[nH]c(cn1)C(=O)N,4.17318,1.06054,0.85925,5.5036,75.76,-0.2297,-0.0246,0.2051,1297.9136,0.125902,-434.150003,-434.141448,-434.140504,-434.183873,31.023,-1630.3123076301,-1639.1639495841,-1648.053869587,-1521.443261184 -gdb_25812,CC1=[NH+]C=C(N1)C([O-])=O,4.07305,1.10694,0.87518,12.916,70.79,-0.1933,-0.04,0.1534,1252.5846,0.113187,-453.998882,-453.990605,-453.989661,-454.032996,29.197,-1547.753458536,-1555.8909952481,-1564.1879192461,-1445.7750884191 -gdb_25813,Cc1ncc(o1)C(=N)N,4.02562,1.13225,0.88917,4.11,76.83,-0.2255,-0.027,0.1985,1264.7325,0.125132,-434.119199,-434.110646,-434.109702,-434.152817,31.245,-1610.982520394,-1619.835417366,-1628.725337369,-1501.95534168 -gdb_25814,Cc1ncc(o1)C(=O)N,4.11886,1.11713,0.88362,4.4508,71.21,-0.2471,-0.0361,0.211,1249.5197,0.112552,-454.025151,-454.016352,-454.015408,-454.059446,30.547,-1564.2374924571,-1572.047469471,-1580.344393469,-1462.372701469 -gdb_25815,NC(=[NH2+])C1=CC=C([O-])N1,4.00873,1.07734,0.85198,6.5927,86.96,-0.181,-0.0341,0.1468,1280.2421,0.126266,-434.12012,-434.111653,-434.110709,-434.153152,32.358,-1611.560456183,-1620.4673189291,-1629.357238932,-1502.165557195 -gdb_25816,NC(=[NH2+])C1=CC=C([O-])O1,3.96939,1.13114,0.88418,6.7329,83.83,-0.19,-0.043,0.1471,1230.4606,0.114064,-454.004009,-453.996006,-453.995062,-454.036459,30.802,-1550.970697179,-1559.2801713571,-1567.577095355,-1447.948152086 -gdb_25817,c1c(oc(n1)N)C(=N)N,4.12204,1.13492,0.8916,3.9805,73.44,-0.2118,-0.0206,0.1912,1227.0958,0.114857,-450.172052,-450.163882,-450.162937,-450.205183,30.802,-1495.544082227,-1503.748134893,-1512.044431382,-1392.588680597 -gdb_25818,NC(=[NH2+])C1=CN=C(O)[N-]1,4.21714,1.10213,0.87643,5.9572,78.98,-0.1895,-0.0355,0.154,1237.0079,0.115392,-450.178621,-450.170607,-450.169663,-450.211026,30.84,-1499.666188848,-1507.9681329181,-1516.265056916,-1396.255215684 -gdb_25819,c1c(oc(n1)O)C(=N)N,4.17852,1.14067,0.89667,2.8609,68.69,-0.2199,-0.0215,0.1984,1201.765,0.102466,-470.048129,-470.040283,-470.039339,-470.080782,29.44,-1430.052222915,-1437.571035753,-1445.274963746,-1333.534436116 -gdb_25820,c1c(oc(n1)C(=N)N)N,4.17275,1.14052,0.89739,4.0837,74.14,-0.2104,-0.0257,0.1847,1224.8547,0.114648,-450.167714,-450.159456,-450.158512,-450.2006,30.985,-1492.821948185,-1500.970780059,-1509.267704057,-1389.71280685 -gdb_25821,NC(=[NH2+])C1=NC=C([O-])N1,4.19545,1.09447,0.87256,6.4097,85.19,-0.1857,-0.0482,0.1375,1242.1597,0.114682,-450.1801,-450.171862,-450.170918,-450.212849,31.279,-1500.594274659,-1508.755656713,-1517.052580711,-1397.399164591 -gdb_25822,c1cc([nH]c1C(=O)N)N,4.02166,1.07372,0.85656,5.588,78.45,-0.193,-0.0091,0.1839,1283.8268,0.126663,-434.136447,-434.128032,-434.127087,-434.169394,32.007,-1621.805795626,-1630.74528884,-1639.634581334,-1512.357558373 -gdb_25823,c1cc(oc1C(=O)N)N,3.97995,1.13223,0.88247,5.1739,74.41,-0.1993,-0.0146,0.1846,1234.9108,0.113578,-454.012265,-454.003863,-454.002918,-454.045267,31.393,-1556.1514114831,-1564.2105095701,-1572.506806059,-1453.4752513581 -gdb_25824,c1cc([nH]c1C(=O)N)O,4.0542,1.07496,0.85726,4.4821,73.25,-0.2004,-0.0097,0.1907,1257.7144,0.114125,-454.014868,-454.006693,-454.005749,-454.047595,31.04,-1557.78481741,-1565.98636004,-1574.283284038,-1454.93609231 -gdb_25825,c1c(oc(n1)N)C(=O)N,4.21445,1.1265,0.88965,5.2964,68.77,-0.221,-0.0238,0.1972,1209.9513,0.10233,-470.077586,-470.069392,-470.068447,-470.110466,30.172,-1448.536755528,-1455.837195234,-1463.540495718,-1352.161413272 -gdb_25826,c1c([nH]c(n1)O)C(=O)N,4.31881,1.07007,0.86531,4.4553,67.74,-0.2214,-0.0206,0.2008,1231.9055,0.103152,-470.081202,-470.073378,-470.072434,-470.113736,29.392,-1450.8058280721,-1458.338446108,-1466.042374101,-1354.213367702 -gdb_25827,c1c([nH]c(n1)C(=O)N)N,4.25939,1.10139,0.87664,2.7995,73.23,-0.2034,-0.0141,0.1893,1244.0123,0.114885,-450.205512,-450.196958,-450.196013,-450.23885,31.216,-1516.540533367,-1524.503622577,-1532.799919066,-1413.7150261 -gdb_25828,c1c(oc(n1)C(=O)N)N,4.23726,1.137,0.89723,3.6052,69.86,-0.2132,-0.0289,0.1843,1208.5336,0.101739,-470.070131,-470.06162,-470.060676,-470.103887,30.437,-1443.858675933,-1450.960195286,-1458.664123279,-1348.033031561 -gdb_25829,NC1=C[NH+]=C(N1)C([O-])=O,3.52937,0.81124,0.66063,4.4405,65.41,-0.2024,0.0503,0.2527,1557.4249,0.100822,-470.052745,-470.043318,-470.042373,-470.089688,31.235,-1432.948804459,-1439.475525568,-1447.178826052,-1339.12303127 -gdb_25830,NC1=[NH+]C=C(N1)C([O-])=O,4.14029,1.1222,0.88366,13.5434,66.88,-0.19,-0.0151,0.1749,1209.3296,0.101766,-470.046281,-470.038209,-470.037265,-470.079171,29.607,-1428.892586283,-1436.269582087,-1443.97351008,-1332.523519117 -gdb_25831,CC(=O)c1ccccc1,3.69637,1.21581,0.92011,2.903,84.2,-0.2461,-0.0531,0.1931,1232.2667,0.137633,-384.78501,-384.777229,-384.776284,-384.817607,29.622,-1847.431049139,-1857.65881833,-1867.141106829,-1732.002023607 -gdb_25832,CC(=O)c1ccncc1,3.83867,1.2082,0.92423,2.286,78.84,-0.2573,-0.073,0.1843,1207.0645,0.125901,-400.830006,-400.822327,-400.821383,-400.86265,28.583,-1727.0622727591,-1736.464867615,-1745.354787618,-1618.040114117 -gdb_25833,CC(=O)c1cccnc1,3.75996,1.23259,0.93365,0.8141,79.4,-0.2518,-0.0647,0.1871,1199.6282,0.125974,-400.831617,-400.82393,-400.822986,-400.864221,28.596,-1728.073189758,-1737.470764542,-1746.360684545,-1619.025930756 -gdb_25834,CC(=O)c1cnccn1,3.82646,1.2802,0.96491,2.817,75.48,-0.2458,-0.0793,0.1665,1154.892,0.113689,-416.876822,-416.869134,-416.86819,-416.909631,27.841,-1607.835562759,-1616.343329781,-1624.640253779,-1505.2943170691 -gdb_25835,CC(=O)c1cncnc1,3.84568,1.24451,0.94575,2.3303,74.28,-0.2612,-0.0767,0.1845,1169.7922,0.114099,-416.879719,-416.872075,-416.871131,-416.912422,27.736,-1609.6534563321,-1618.18883375,-1626.485757748,-1507.0456946881 -gdb_25836,CC(=O)c1ccccn1,3.75153,1.26824,0.95333,2.954,79.69,-0.2432,-0.0629,0.1803,1183.8054,0.125696,-400.834994,-400.82724,-400.826296,-400.867744,28.704,-1730.192287651,-1739.547819332,-1748.437739335,-1621.236644963 -gdb_25837,CC(=O)c1ncccn1,3.83469,1.30103,0.97723,4.3418,74.75,-0.2455,-0.0719,0.1736,1148.0001,0.113517,-416.877249,-416.869514,-416.868569,-416.910382,27.917,-1608.103509102,-1616.581783201,-1624.87807969,-1505.7655763281 -gdb_25838,CC(=O)c1cnccn1,3.82649,1.28013,0.96488,2.8167,75.48,-0.2458,-0.0793,0.1665,1154.9326,0.113689,-416.876823,-416.869135,-416.868191,-416.90963,27.841,-1607.836190268,-1616.34395729,-1624.640881288,-1505.29368956 -gdb_25839,CC(=O)c1ccncn1,3.89156,1.26217,0.95863,0.5569,74.12,-0.2538,-0.0832,0.1707,1158.3075,0.113895,-416.882984,-416.875304,-416.87436,-416.915794,27.762,-1611.7022732171,-1620.215060311,-1628.511984309,-1509.1616550361 -gdb_25840,CC(=O)c1ncncn1,3.97522,1.29637,0.98344,2.5169,69.07,-0.2601,-0.0936,0.1665,1122.3637,0.101816,-432.928271,-432.920594,-432.91965,-432.961516,26.98,-1491.516101956,-1499.1415913241,-1506.845519317,-1395.625824157 -gdb_25841,c1cnc(nc1)C(=N)N,3.90803,1.33068,0.9938,4.5821,76.38,-0.2258,-0.0552,0.1706,1121.5062,0.11629,-413.05421,-413.046857,-413.045913,-413.086192,28.099,-1558.273019412,-1566.99037444,-1575.287298438,-1454.852633613 -gdb_25842,c1ncnc(n1)C(=N)N,4.0591,1.32668,1.00156,3.0747,71.69,-0.2451,-0.0719,0.1732,1098.4396,0.104101,-429.099329,-429.091992,-429.091048,-429.131522,27.271,-1437.981426639,-1445.819641558,-1453.523569551,-1341.070819206 -gdb_25843,c1ccc(cc1)C(=O)N,3.82641,1.2176,0.93445,3.3886,79.9,-0.247,-0.0357,0.2113,1194.7745,0.127468,-400.854736,-400.847246,-400.846302,-400.886953,29.08,-1742.580570329,-1752.101764386,-1760.991684389,-1633.290465344 -gdb_25844,c1cnccc1C(=O)N,3.97866,1.21009,0.9394,3.3242,74.85,-0.2569,-0.0562,0.2006,1169.145,0.115713,-416.900411,-416.893,-416.892056,-416.9327,28.084,-1622.6378725601,-1631.319459575,-1639.616383573,-1519.77032219 -gdb_25845,c1cc(cnc1)C(=O)N,3.90175,1.23469,0.94701,1.7717,75.26,-0.2527,-0.0478,0.2049,1162.8187,0.115753,-416.901648,-416.894223,-416.893279,-416.933921,28.121,-1623.414101193,-1632.086903082,-1640.38382708,-1520.536510679 -gdb_25846,c1cnc(cn1)C(=O)N,3.9611,1.29801,0.97764,3.6815,71.56,-0.2475,-0.0693,0.1782,1114.7585,0.103718,-432.951692,-432.944348,-432.943404,-432.983823,27.28,-1506.212990245,-1514.04744011,-1521.751368103,-1409.62366742 -gdb_25847,c1c(cncn1)C(=O)N,3.98936,1.24637,0.96068,3.4121,70.36,-0.2611,-0.0606,0.2006,1132.6559,0.103906,-432.949853,-432.942485,-432.941541,-432.982172,27.238,-1505.059001194,-1512.878390843,-1520.582318836,-1408.587650061 -gdb_25848,c1ccnc(c1)C(=O)N,3.88546,1.28511,0.9657,3.0438,75.58,-0.2438,-0.0478,0.196,1143.6277,0.115693,-416.91019,-416.902765,-416.901821,-416.942316,28.152,-1628.774283071,-1637.44708496,-1645.744008958,-1525.804448734 -gdb_25849,c1cnc(nc1)C(=O)N,3.9806,1.31655,0.98934,4.8421,70.94,-0.2442,-0.0582,0.186,1109.214,0.103489,-432.951697,-432.944266,-432.943322,-432.984148,27.405,-1506.21612779,-1513.995984372,-1521.699912365,-1409.827607845 -gdb_25850,c1cnc(cn1)C(=O)N,3.96109,1.29801,0.97764,3.6815,71.56,-0.2475,-0.0693,0.1782,1114.7582,0.103718,-432.951692,-432.944348,-432.943404,-432.983823,27.281,-1506.212990245,-1514.04744011,-1521.751368103,-1409.62366742 -gdb_25851,c1cncnc1C(=O)N,4.03496,1.2799,0.97168,1.5655,70.35,-0.2546,-0.0688,0.1859,1117.6492,0.104014,-432.958657,-432.951363,-432.950419,-432.990731,27.123,-1510.58359043,-1518.4494157451,-1526.153343738,-1413.958499592 -gdb_25852,c1ncnc(n1)C(=O)N,4.13034,1.3131,0.99635,3.5157,65.54,-0.2586,-0.0812,0.1774,1082.984,0.091866,-449.003079,-448.995764,-448.99482,-449.035467,26.404,-1389.854623884,-1396.818091257,-1403.929023245,-1299.803944839 -gdb_25853,CC(=O)C1=CNC(=N)O1,4.16951,1.10699,0.87955,5.072,74.89,-0.2139,-0.0524,0.1615,1252.3474,0.112006,-453.991813,-453.983294,-453.982349,-454.025961,30.425,-1543.317597415,-1551.303276949,-1559.599573438,-1441.360562604 -gdb_25854,CC(=O)c1c[nH]c(=O)[nH]1,4.199,1.07877,0.86288,4.9137,72.59,-0.2147,-0.0509,0.1638,1260.9751,0.112963,-454.034991,-454.026536,-454.025592,-454.06932,30.286,-1570.4121810171,-1578.4380211271,-1586.7349451251,-1468.568725335 -gdb_25855,CC(=O)c1c[nH]c(=O)o1,4.2116,1.1053,0.88034,6.724,68.37,-0.239,-0.0593,0.1798,1229.8517,0.100223,-473.898454,-473.890237,-473.889292,-473.932183,29.07,-1497.0049231791,-1504.2915576871,-1511.9948581711,-1401.5225262301 -gdb_25856,CC(=O)C1=COC(=N)O1,4.26109,1.11158,0.88648,5.4975,68.6,-0.241,-0.0679,0.1731,1230.8788,0.099433,-473.857222,-473.849027,-473.848083,-473.891085,28.952,-1471.1314720911,-1478.431911797,-1486.13583979,-1375.733161348 -gdb_25857,CC(=O)c1coc(=O)[nH]1,4.2865,1.08208,0.86865,4.2429,67.14,-0.238,-0.0665,0.1714,1239.7661,0.100265,-473.902889,-473.894662,-473.893718,-473.936924,29.047,-1499.7879255941,-1507.068285012,-1514.772213005,-1404.497546399 -gdb_25858,CC(=O)c1coc(=O)o1,4.2989,1.10898,0.88644,5.4401,62.96,-0.267,-0.0753,0.1917,1208.8488,0.087632,-493.765438,-493.757469,-493.756524,-493.799112,27.688,-1425.8071245301,-1432.360828526,-1439.471133005,-1337.027778719 -gdb_25859,NC(=[NH2+])C1=C[N-]C(=N)O1,4.13036,1.13372,0.89339,6.8771,85.77,-0.1903,-0.0489,0.1413,1226.5931,0.11482,-450.156709,-450.148689,-450.147745,-450.189237,30.606,-1485.91621164,-1494.214390656,-1502.511314654,-1382.582422083 -gdb_25860,NC(=[NH2+])C1=CNC(=O)[N-]1,4.12907,1.12197,0.88413,10.0232,82.11,-0.1581,-0.0481,0.11,1224.2986,0.114122,-450.172331,-450.164093,-450.163149,-450.205009,31.578,-1495.719157238,-1503.880539292,-1512.17746329,-1392.479494031 -gdb_25861,NC(=[NH2+])C1=COC(=N)[N-]1,2.88253,1.14918,0.82644,5.833,83.93,-0.1971,-0.0267,0.1704,1307.3151,0.111478,-450.155649,-450.146358,-450.145414,-450.189649,34.165,-1485.2510521,-1492.7516671771,-1501.048591175,-1382.840955791 -gdb_25862,NC(=[NH2+])C1=COC(=O)[N-]1,2.98149,1.1371,0.82669,7.2821,76.38,-0.2031,-0.0337,0.1695,1282.6184,0.100657,-470.066525,-470.057576,-470.056632,-470.100369,32.306,-1441.5958784791,-1448.42254889,-1456.126476883,-1345.825454899 -gdb_25863,NC(=O)C1=CNC(=N)O1,4.19056,1.1325,0.89155,0.7494,69.53,-0.2092,-0.0275,0.1817,1204.1936,0.101568,-470.065923,-470.057525,-470.056581,-470.099346,30.336,-1441.218118061,-1448.390545931,-1456.094473924,-1345.1835131921 -gdb_25864,c1c([nH]c(=O)[nH]1)C(=O)N,4.302,1.08804,0.86991,5.8291,67.59,-0.2095,-0.0303,0.1792,1223.1122,0.102796,-470.101514,-470.093479,-470.092535,-470.134383,29.944,-1463.55179088,-1470.9520045171,-1478.65593251,-1367.169546025 -gdb_25865,c1c(oc(=O)[nH]1)C(=O)N,4.23056,1.13259,0.89341,0.9374,63.52,-0.233,-0.034,0.199,1180.7718,0.090039,-489.974289,-489.966325,-489.96538,-490.007166,28.802,-1395.98789685,-1402.544110882,-1409.654415361,-1306.3482362 -gdb_25866,NC(=O)C1=COC(=N)O1,4.28717,1.13871,0.89973,0.4044,63.91,-0.237,-0.042,0.195,1181.914,0.089352,-489.932771,-489.924899,-489.923955,-489.9656,28.596,-1369.9349781881,-1376.548923048,-1383.659855036,-1280.265197106 -gdb_25867,c1c([nH]c(=O)o1)C(=O)N,4.39654,1.09221,0.876,5.4991,62.45,-0.2327,-0.0442,0.1884,1201.393,0.090047,-489.970397,-489.962525,-489.961581,-490.003332,28.739,-1393.5456318221,-1400.1595766821,-1407.2705086701,-1303.942366694 -gdb_25868,c1c(oc(=O)o1)C(=O)N,4.33267,1.13398,0.89875,2.1884,58.61,-0.2611,-0.0497,0.2114,1161.269,0.077515,-509.840608,-509.83296,-509.832016,-509.87329,27.346,-1324.372804716,-1330.238758848,-1336.756694831,-1241.348343944 -gdb_25869,[O-]C(=O)C1=CNC(=[NH2+])N1,4.14029,1.1222,0.88366,13.5434,66.88,-0.19,-0.0151,0.1749,1209.3307,0.101766,-470.046281,-470.038209,-470.037265,-470.079171,29.606,-1428.8925862831,-1436.2695820871,-1443.97351008,-1332.5235191171 -gdb_25870,Cc1cc(c[nH]1)C(=O)C,4.15532,1.0046,0.81724,5.2458,83.08,-0.2144,-0.0183,0.1961,1397.6206,0.147357,-402.022895,-402.013738,-402.012794,-402.057198,33.167,-1847.7592363461,-1858.011478388,-1868.087390401,-1726.4071533631 -gdb_25871,Cc1[nH]cc(n1)C(=O)C,3.91084,1.08225,0.85664,5.0257,78.47,-0.2296,-0.0248,0.2049,1324.3053,0.135825,-418.086265,-418.077291,-418.076347,-418.12061,31.904,-1738.9203103321,-1748.3982062681,-1757.881122276,-1623.971956694 -gdb_25872,CC(=O)c1cc([nH]c1)N,4.22019,1.00921,0.8209,4.7536,79.13,-0.2011,-0.0174,0.1836,1358.3481,0.136496,-418.067756,-418.058744,-418.0578,-418.101799,32.885,-1727.305746251,-1736.7597968451,-1746.242712853,-1612.1678848951 -gdb_25873,CC(=O)c1c[nH]c(n1)N,3.97477,1.09198,0.86254,5.3754,74.96,-0.2103,-0.0229,0.1874,1283.6395,0.125198,-434.135168,-434.126507,-434.125563,-434.168742,31.641,-1621.0032116151,-1629.7883376151,-1638.678257618,-1511.948422505 -gdb_25874,CC(=O)c1cc([nH]c1)O,4.26774,1.01122,0.82169,4.0736,74.51,-0.2019,-0.0203,0.1816,1328.8297,0.123881,-437.946376,-437.937607,-437.936662,-437.980085,32.119,-1663.409642326,-1672.1276248631,-1681.016917357,-1554.799757097 -gdb_25875,CC(=O)c1c[nH]c(n1)O,4.02269,1.09208,0.86344,4.0594,70.1,-0.2212,-0.0282,0.1929,1257.3022,0.112955,-454.016094,-454.007791,-454.006847,-454.049364,30.351,-1558.5541434441,-1566.675364922,-1574.97228892,-1456.046155731 -gdb_25876,Cc1cc(co1)C(=O)C,4.29203,1.00533,0.82287,2.7471,78.19,-0.2307,-0.0366,0.1941,1374.998,0.13465,-421.890409,-421.881467,-421.880523,-421.924637,31.885,-1776.894017467,-1786.3926212001,-1795.875537208,-1662.232435442 -gdb_25877,Cc1nc(co1)C(=O)C,4.05475,1.07733,0.86021,3.1642,73.62,-0.2469,-0.0433,0.2036,1305.7763,0.123064,-437.954015,-437.945236,-437.944291,-437.988202,30.757,-1668.2031835771,-1676.914891024,-1685.804183518,-1559.8932476501 -gdb_25878,CC(=O)c1cc(oc1)N,4.36754,1.01421,0.82814,3.2996,74.8,-0.2012,-0.0333,0.1679,1332.2488,0.123726,-437.936961,-437.928171,-437.927226,-437.970865,31.846,-1657.5016450911,-1666.206449939,-1675.095742433,-1549.0141241171 -gdb_25879,CC(=O)c1coc(n1)N,4.132,1.0898,0.86757,4.2183,70.12,-0.2228,-0.0389,0.1839,1262.7838,0.112497,-454.005469,-453.997034,-453.99609,-454.038887,30.576,-1551.8868603191,-1559.925250609,-1568.222174607,-1449.471743938 -gdb_25880,Cc1cc(c[nH]1)C(=O)N,4.26746,1.00869,0.82467,5.2621,78.7,-0.2109,0.0016,0.2124,1359.8986,0.137259,-418.090525,-418.081741,-418.080797,-418.124295,32.601,-1741.5934986721,-1751.1906213181,-1760.6735373261,-1626.2843273591 -gdb_25881,Cc1cc(co1)C(=O)N,4.41804,1.00878,0.83066,3.0721,73.97,-0.2272,-0.0173,0.2099,1337.3551,0.124578,-437.958503,-437.949942,-437.948998,-437.992158,31.329,-1671.0194439691,-1679.8679483781,-1688.7578683811,-1562.3756732541 -gdb_25882,Cc1[nH]cc(n1)C(=O)N,4.11297,1.08766,0.86483,4.7305,74.04,-0.2267,0.0023,0.229,1286.4336,0.125589,-434.159382,-434.150567,-434.149623,-434.193417,31.591,-1636.197714541,-1644.8862041551,-1653.776124158,-1527.43220708 -gdb_25883,Cc1nc(co1)C(=N)N,4.1712,1.09634,0.87367,2.3864,74.77,-0.222,-0.012,0.21,1283.6241,0.125271,-434.121902,-434.113389,-434.112445,-434.155403,31.214,-1612.678677221,-1621.556674553,-1630.446594556,-1503.578079954 -gdb_25884,Cc1nc(co1)C(=O)N,4.2675,1.08334,0.86868,3.4963,69.54,-0.247,-0.0197,0.2273,1267.5735,0.112968,-454.027337,-454.018798,-454.017854,-454.061,30.355,-1565.6092271311,-1573.582356485,-1581.879280483,-1463.347850455 -gdb_25885,c1c(nc(o1)N)C(=N)N,4.24679,1.10103,0.87807,4.4054,70.33,-0.212,-0.011,0.201,1242.8984,0.114787,-450.17208,-450.163894,-450.16295,-450.205107,31.021,-1495.561652479,-1503.755665001,-1512.052588999,-1392.540989913 -gdb_25886,NC(=[NH2+])C1=COC([O-])=C1,3.25213,1.0538,0.80449,7.1552,81.98,-0.1787,-0.0297,0.149,1327.1205,0.110993,-453.976034,-453.966763,-453.965819,-454.009938,34.132,-1533.4161329041,-1540.9299256701,-1549.226849668,-1431.305985897 -gdb_25887,c1c(c[nH]c1N)C(=O)N,4.33742,1.01281,0.82829,4.8467,74.67,-0.199,0.0028,0.2018,1321.1213,0.126375,-434.135335,-434.126685,-434.125741,-434.168855,32.324,-1621.108005618,-1629.900034217,-1638.78995422,-1512.019331022 -gdb_25888,c1c(nc([nH]1)N)C(=O)N,4.18223,1.09738,0.87069,5.2033,70.39,-0.2077,0.0044,0.2121,1245.9978,0.114914,-450.208057,-450.199513,-450.198569,-450.241379,31.38,-1518.137543772,-1526.1069080721,-1534.40383207,-1415.301996361 -gdb_25889,c1c(c[nH]c1O)C(=O)N,4.38885,1.01503,0.82902,4.0643,70.08,-0.1984,0.0002,0.1986,1291.6057,0.113799,-454.013864,-454.005481,-454.004537,-454.046944,31.578,-1557.154798374,-1565.225819132,-1573.52274313,-1454.527583951 -gdb_25890,c1c(nc([nH]1)O)C(=O)N,4.23578,1.09686,0.87125,4.0085,65.62,-0.2184,-0.001,0.2174,1220.137,0.102657,-470.088782,-470.080591,-470.079647,-470.121789,30.111,-1455.562346292,-1462.8646685251,-1470.5685965181,-1359.266697679 -gdb_25891,c1c(coc1N)C(=O)N,4.49974,1.01663,0.83678,2.8841,70.53,-0.1981,-0.0125,0.1856,1294.693,0.113665,-454.005079,-453.996684,-453.99574,-454.038332,31.283,-1551.6421318091,-1559.705622459,-1568.002546457,-1449.1234764431 -gdb_25892,c1c(nc(o1)N)C(=O)N,4.35071,1.09595,0.87608,4.5288,65.91,-0.2209,-0.013,0.2079,1224.7421,0.102368,-470.07877,-470.070553,-470.069609,-470.111711,30.202,-1449.2797261841,-1456.5657331831,-1464.269661176,-1352.942661977 -gdb_25893,NC1=[NH+]C(=CN1)C([O-])=O,4.1403,1.1222,0.88366,13.5434,66.88,-0.19,-0.0151,0.1749,1209.3316,0.101767,-470.04628,-470.038209,-470.037264,-470.07917,29.606,-1428.891958774,-1436.269582087,-1443.972882571,-1332.522891608 -gdb_25894,Cc1c[nH]cc1C(=O)C,2.56101,1.50261,0.95815,4.8906,81.41,-0.2179,-0.0193,0.1986,1208.35,0.147595,-402.020853,-402.011842,-402.010898,-402.054736,33.145,-1846.477862968,-1856.821721324,-1866.897633337,-1724.862226205 -gdb_25895,CC(=O)c1c[nH]cc1N,2.65772,1.51624,0.97258,4.4487,79.24,-0.183,-0.0194,0.1636,1170.5705,0.136894,-418.070821,-418.062131,-418.061187,-418.10412,32.896,-1729.2290613361,-1738.885169828,-1748.368085836,-1613.624333284 -gdb_25896,CC(=O)c1c[nH]cc1O,2.72853,1.52929,0.98602,5.0706,74.9,-0.2006,-0.0327,0.168,1140.5772,0.124905,-437.953775,-437.945538,-437.944594,-437.986863,30.866,-1668.0525814171,-1677.1043987421,-1685.994318745,-1559.053013099 -gdb_25897,Cc1cocc1C(=O)C,2.57267,1.49878,0.95823,2.1328,76.26,-0.2355,-0.0387,0.1968,1192.523,0.134992,-421.886244,-421.877432,-421.876488,-421.920152,31.805,-1774.280442482,-1783.860622385,-1793.343538393,-1659.418057577 -gdb_25898,CC(=O)c1cocc1N,2.67204,1.5131,0.97336,1.6983,73.93,-0.2002,-0.0402,0.16,1154.1712,0.124317,-437.935661,-437.927198,-437.926254,-437.968917,31.536,-1656.6858833911,-1665.595883682,-1674.485803685,-1547.791736585 -gdb_25899,CC(=O)c1cocc1O,2.742,1.52481,0.9859,3.0768,69.84,-0.2192,-0.0541,0.1651,1125.0506,0.112267,-457.81671,-457.808693,-457.807749,-457.849722,29.55,-1594.3139988271,-1602.6153153881,-1610.9122393861,-1492.004303958 -gdb_25900,Cc1c[nH]cc1C(=O)N,2.62463,1.50687,0.9731,4.9479,77.18,-0.2144,0.0004,0.2149,1170.3309,0.13752,-418.088525,-418.079869,-418.078925,-418.121929,32.553,-1740.3384806721,-1750.01592447,-1759.498840478,-1624.7996410651 -gdb_25901,Cc1cocc1C(=O)N,2.63847,1.50059,0.97526,2.6974,72.18,-0.232,-0.0187,0.2132,1153.6804,0.124899,-437.954562,-437.946099,-437.945154,-437.987995,31.237,-1668.5464310001,-1677.456431291,-1686.345723785,-1559.7633532871 -gdb_25902,NC(=[NH2+])C1=CNC=C1[O-],2.75568,1.55059,0.99432,4.8309,75.82,-0.1849,-0.0002,0.1848,1122.7075,0.126723,-434.118195,-434.110244,-434.1093,-434.150484,31.378,-1610.352501358,-1619.5831587481,-1628.473078751,-1500.491363183 -gdb_25903,NC(=[NH2+])C1=COC=C1[O-],2.77364,1.54911,0.99574,4.5124,70.86,-0.2033,-0.0206,0.1827,1105.4151,0.114237,-453.983586,-453.975902,-453.974957,-454.015804,29.906,-1538.155080872,-1546.6647304211,-1554.96102691,-1434.986953691 -gdb_25904,c1c(c(c[nH]1)N)C(=O)N,2.73028,1.52251,0.98483,4.299,74.69,-0.18,-0.0001,0.1798,1133.9382,0.126897,-434.13824,-434.129958,-434.129014,-434.170847,32.286,-1622.930919263,-1631.953871174,-1640.843791177,-1513.26932895 -gdb_25905,c1c(c(c[nH]1)O)C(=O)N,2.81323,1.54019,0.9961,5.5558,70.56,-0.1952,-0.01,0.1851,1103.7382,0.11457,-454.022035,-454.014108,-454.013164,-454.054419,30.591,-1562.282174413,-1570.639339275,-1578.936263273,-1459.218213726 -gdb_25906,c1c(c(co1)N)C(=O)N,2.74872,1.51813,0.98766,1.8887,69.56,-0.1973,-0.02,0.1773,1116.4003,0.114325,-454.004055,-453.996001,-453.995057,-454.036636,30.905,-1550.999562593,-1559.277033812,-1567.57395781,-1448.059221179 -gdb_25907,Cc1ccn(c1)C(=O)C,4.06836,1.07374,0.85859,2.4767,82.77,-0.218,-0.027,0.191,1342.8669,0.147353,-402.024702,-402.015837,-402.014892,-402.058474,32.577,-1848.893145109,-1859.328619779,-1869.403904283,-1727.207854847 -gdb_25908,CC(=O)n1ccc(c1)N,4.15664,1.07923,0.86232,2.7805,80.4,-0.1925,-0.022,0.1706,1302.9825,0.136595,-418.069955,-418.061314,-418.06037,-418.103239,32.445,-1728.685638542,-1738.3724949751,-1747.855410983,-1613.071497855 -gdb_25909,CC(=O)n1ccc(c1)O,4.18826,1.07854,0.86229,3.9741,75.23,-0.2058,-0.0279,0.1779,1277.5326,0.123909,-437.946083,-437.937598,-437.936654,-437.9793,31.484,-1663.225782189,-1672.121977282,-1681.011897285,-1554.307162532 -gdb_25910,Cc1cn(cn1)C(=O)C,4.27569,1.07433,0.86785,1.5602,77.73,-0.2336,-0.0418,0.1918,1314.6708,0.135857,-418.084019,-418.075293,-418.074349,-418.117794,31.377,-1737.510925118,-1747.144443286,-1756.627359294,-1622.20489135 -gdb_25911,CC(=O)n1cc(nc1)N,4.3845,1.08116,0.87282,1.543,75.5,-0.1999,-0.0372,0.1628,1273.6001,0.125169,-434.132716,-434.124248,-434.123303,-434.165957,31.221,-1619.464559547,-1628.3707947841,-1637.260087278,-1510.20080994 -gdb_25912,CC(=O)n1cc(nc1)O,4.42983,1.08102,0.87371,2.8395,70.3,-0.2174,-0.0445,0.1729,1247.482,0.112872,-454.012023,-454.00389,-454.002945,-454.045017,29.854,-1555.999554305,-1564.2274523131,-1572.523748802,-1453.318374108 -gdb_25913,Cc1ccn(c1)C(=O)N,4.16851,1.0804,0.86746,3.0187,78.45,-0.2151,-0.0072,0.2078,1305.5005,0.137083,-418.088835,-418.080275,-418.079331,-418.122242,32.033,-1740.5330084621,-1750.270693124,-1759.753609132,-1624.9960513821 -gdb_25914,Cc1cn(cn1)C(=O)N,4.40296,1.07917,0.87642,2.6651,73.49,-0.2299,-0.0209,0.209,1278.2538,0.12559,-434.148486,-434.140067,-434.139123,-434.181885,30.87,-1629.360376477,-1638.297359655,-1647.187279658,-1520.195773292 -gdb_25915,NC(=[NH2+])N1C=CC([O-])=C1,4.1244,1.09626,0.8794,10.0492,90.56,-0.1482,-0.0391,0.1091,1250.1727,0.124506,-434.060449,-434.051995,-434.051051,-434.093058,33.124,-1574.116366644,-1583.031387007,-1591.92130701,-1464.456031349 -gdb_25916,c1cn(cc1N)C(=O)N,4.265,1.08482,0.87063,2.5025,75.61,-0.1895,-0.0043,0.1852,1266.6797,0.126356,-434.133381,-434.125064,-434.12412,-434.166248,31.86,-1619.881853032,-1628.882842128,-1637.772762131,-1510.383415059 -gdb_25917,c1cn(cc1O)C(=O)N,4.29914,1.0841,0.87106,4.311,70.75,-0.2024,-0.0096,0.1928,1240.9865,0.113626,-454.009747,-454.001576,-454.000631,-454.04255,30.947,-1554.571343821,-1562.775396487,-1571.071692976,-1451.770309405 -gdb_25918,c1c(ncn1C(=O)N)N,4.52262,1.08477,0.88133,1.7162,70.71,-0.1969,-0.0185,0.1784,1237.9921,0.114944,-450.196547,-450.188413,-450.187469,-450.229345,30.653,-1510.914915182,-1519.141558172,-1527.43848217,-1407.750553055 -gdb_25919,c1c(ncn1C(=O)N)O,4.57158,1.08465,0.88265,3.6551,65.88,-0.2138,-0.0252,0.1885,1211.6412,0.102631,-470.076059,-470.068254,-470.06731,-470.108608,29.336,-1447.578549285,-1455.123089992,-1462.827017985,-1350.99550155 -gdb_25920,Cc1cccn1C(=O)C,2.59979,1.62956,1.01424,2.0236,81.43,-0.2124,-0.0264,0.186,1155.7632,0.147697,-402.023368,-402.014768,-402.013823,-402.056643,32.326,-1848.056048103,-1858.657812658,-1868.733097162,-1726.058885868 -gdb_25921,CC(=O)n1cccc1N,2.69857,1.63961,1.02839,1.3904,78.46,-0.179,-0.023,0.156,1120.6968,0.136633,-418.073287,-418.064871,-418.063927,-418.106151,32.331,-1730.77649853,-1740.6045444881,-1750.087460496,-1614.898804063 -gdb_25922,CC(=O)n1cccc1O,2.75743,1.65682,1.04168,3.2539,73.95,-0.1964,-0.0373,0.1591,1092.1811,0.124491,-437.956007,-437.94805,-437.947106,-437.988552,30.294,-1669.453181505,-1678.6807013501,-1687.570621353,-1560.1128758001 -gdb_25923,Cc1nccn1C(=O)C,2.69292,1.62179,1.02501,3.1339,76.43,-0.233,-0.0395,0.1935,1128.9407,0.136138,-418.083545,-418.075087,-418.074142,-418.116783,31.186,-1737.2134858521,-1747.0151764321,-1756.497464931,-1621.570479751 -gdb_25924,CC(=O)n1ccnc1N,2.81185,1.63376,1.04111,2.3968,73.51,-0.1999,-0.0317,0.1682,1092.4279,0.125329,-434.140432,-434.13222,-434.131276,-434.173134,31.074,-1624.306418991,-1633.3732965321,-1642.263216535,-1514.7044420331 -gdb_25925,CC(=O)n1ccnc1O,2.86713,1.65328,1.05551,4.9502,68.93,-0.2226,-0.0492,0.1734,1064.387,0.113229,-454.019073,-454.011349,-454.010404,-454.051484,28.84,-1560.423492755,-1568.908041944,-1577.204338433,-1457.376474811 -gdb_25926,Cc1cncn1C(=O)C,2.61962,1.63271,1.01849,1.6527,76.23,-0.2313,-0.0416,0.1897,1134.2067,0.136322,-418.081072,-418.072594,-418.07165,-418.114376,31.081,-1735.661656095,-1745.450796495,-1754.933712503,-1620.060065588 -gdb_25927,CC(=O)n1cncc1N,2.71945,1.64406,1.03346,1.8607,73.47,-0.195,-0.0386,0.1563,1098.5974,0.125261,-434.129663,-434.121386,-434.120442,-434.162554,31.046,-1617.54877457,-1626.574864026,-1635.464784029,-1508.065396813 -gdb_25928,Cc1cccn1C(=O)N,2.6654,1.63679,1.03574,2.7113,77.38,-0.2096,-0.007,0.2026,1116.4363,0.137458,-418.088157,-418.07985,-418.078906,-418.121019,31.737,-1740.1075573601,-1750.0040017991,-1759.4869178071,-1624.228607875 -gdb_25929,Cc1cncn1C(=O)N,2.68931,1.63581,1.04073,2.8414,72.31,-0.2278,-0.0207,0.2072,1095.1749,0.126036,-434.146252,-434.138041,-434.137097,-434.179205,30.551,-1627.958521371,-1637.026026421,-1645.915946424,-1518.514049172 -gdb_25930,Cc1nccn1C(=O)N,2.75818,1.63146,1.04546,3.9888,72.51,-0.2304,-0.0187,0.2118,1090.1767,0.1259,-434.148754,-434.140564,-434.13962,-434.181647,30.619,-1629.528548889,-1638.609231628,-1647.499151631,-1520.04642615 -gdb_25931,NC(=[NH2+])N1C=NC=C1[O-],2.81749,1.68137,1.05991,5.9873,70.12,-0.1986,-0.0186,0.18,1051.8388,0.114832,-450.170708,-450.163136,-450.162192,-450.202824,29.424,-1494.700710131,-1503.280013179,-1511.576937177,-1391.108386866 -gdb_25932,c1cc(n(c1)C(=O)N)N,2.77309,1.6471,1.04836,1.6262,74.34,-0.1776,-0.0015,0.1761,1082.711,0.126611,-434.13813,-434.130091,-434.129146,-434.170485,31.573,-1622.861893273,-1632.037329871,-1640.926622365,-1513.042170692 -gdb_25933,c1cc(n(c1)C(=O)N)O,2.83946,1.67084,1.05598,4.0733,69.93,-0.1931,-0.0129,0.1802,1055.7504,0.114159,-454.021063,-454.0134,-454.012456,-454.053219,29.829,-1561.672235665,-1570.195062903,-1578.491986901,-1458.465202926 -gdb_25934,c1cn(c(n1)N)C(=O)N,2.88503,1.64407,1.05734,3.1571,69.41,-0.1983,-0.0095,0.1888,1056.1846,0.115257,-450.205172,-450.19732,-450.196376,-450.237442,30.361,-1516.327180307,-1524.730780835,-1533.027704833,-1412.831493428 -gdb_25935,c1cn(c(n1)O)C(=O)N,2.95355,1.66852,1.06839,5.9697,64.91,-0.2185,-0.0225,0.196,1028.5763,0.102801,-470.084584,-470.077085,-470.076141,-470.11671,28.504,-1452.92806351,-1460.664621971,-1468.368549964,-1356.079579468 -gdb_25936,c1c(n(cn1)C(=O)N)N,2.79912,1.64747,1.05447,2.4237,69.42,-0.1933,-0.0156,0.1778,1060.7085,0.115166,-450.195052,-450.187131,-450.186187,-450.227448,30.366,-1509.976789227,-1518.337091634,-1526.634015632,-1406.560168482 -gdb_25937,CC(=O)N1C=CNC1=N,2.82711,1.5875,1.02314,5.9265,74.87,-0.1917,-0.0096,0.1821,1109.8932,0.124087,-434.113287,-434.104614,-434.103669,-434.147185,31.578,-1607.2726871861,-1616.0502830781,-1624.9395755721,-1498.421210992 -gdb_25938,CC(=O)n1cc[nH]c1=O,2.86151,1.58961,1.02849,6.1652,69.17,-0.214,-0.0202,0.1938,1089.4003,0.112677,-454.025707,-454.017518,-454.016574,-454.058885,30.031,-1564.5863874611,-1572.779144965,-1581.076068963,-1462.02066892 -gdb_25939,CC(=O)N1C=COC1=N,2.90349,1.57424,1.02734,5.3702,70.49,-0.2167,-0.0206,0.1961,1091.3339,0.112165,-453.98799,-453.979948,-453.979004,-454.021054,29.626,-1540.9186305081,-1549.203631835,-1557.500555833,-1438.281375941 -gdb_25940,CC(=O)n1ccoc1=O,2.91752,1.61658,1.04683,1.7574,64.58,-0.2423,-0.0341,0.2082,1053.2867,0.100622,-473.906989,-473.899241,-473.898296,-473.939637,28.191,-1502.3607124941,-1509.9416487231,-1517.644949207,-1406.199978316 -gdb_25941,c1cn(c(=O)[nH]1)C(=N)N,2.90156,1.61588,1.04687,5.3939,68.91,-0.211,0.0033,0.2143,1064.9967,0.11546,-450.191472,-450.18371,-450.182765,-450.223823,29.73,-1507.730307007,-1516.190383345,-1524.486679834,-1404.285448357 -gdb_25942,c1coc(=O)n1C(=N)N,2.97919,1.65201,1.06449,1.5915,65.09,-0.2299,0.0008,0.2307,1034.3482,0.102605,-470.069588,-470.062106,-470.061162,-470.101705,28.549,-1443.517938546,-1451.26516466,-1458.969092653,-1346.663806923 -gdb_25943,NC(=O)N1C=CNC1=N,2.90303,1.64738,1.05098,4.2574,69.49,-0.1948,0.0154,0.2102,1055.5494,0.114407,-450.200263,-450.19225,-450.191306,-450.232819,30.437,-1513.246738626,-1521.549310205,-1529.846234203,-1409.930519321 -gdb_25944,c1cn(c(=O)[nH]1)C(=O)N,2.92909,1.58819,1.05452,6.2755,65.07,-0.2108,-0.0026,0.2082,1051.1275,0.102535,-470.089902,-470.082053,-470.081109,-470.122614,29.309,-1456.265156372,-1463.782086683,-1471.486014676,-1359.784392604 -gdb_25945,NC(=O)N1C=COC1=N,2.97629,1.63418,1.05494,1.8596,65.35,-0.2181,0.0047,0.2228,1037.5121,0.10236,-470.073249,-470.065709,-470.064765,-470.105446,28.632,-1445.815248995,-1453.526079587,-1461.23000758,-1349.011318092 -gdb_25946,c1coc(=O)n1C(=O)N,3.01442,1.64095,1.06254,0.9151,60.12,-0.2405,-0.0066,0.2338,1016.5932,0.09049,-489.979038,-489.971664,-489.97072,-490.011164,27.465,-1398.967937091,-1405.894381433,-1413.005313421,-1308.857017182 -gdb_25947,CC(=N)Nc1ccco1,4.78226,1.00045,0.85964,3.2162,78.89,-0.2019,0.0078,0.2097,1333.279,0.136558,-418.041773,-418.033169,-418.032225,-418.076196,31.493,-1711.001179904,-1720.71125417,-1730.194170178,-1596.101771968 -gdb_25948,CC(=N)Nc1cnco1,4.93876,0.99363,0.86137,2.58,74.38,-0.2204,-0.0065,0.2139,1310.0425,0.125212,-434.100749,-434.092329,-434.091385,-434.135074,30.186,-1599.404979344,-1608.341335013,-1617.231255016,-1490.821449493 -gdb_25949,CC(=N)Nc1ncco1,4.91302,1.01956,0.84882,3.8945,74.33,-0.2183,0.0004,0.2188,1312.6833,0.125511,-434.110858,-434.102599,-434.101655,-434.144349,30.073,-1605.748467825,-1614.785852443,-1623.675772446,-1496.641595468 -gdb_25950,CC(=N)OC1=CC=CN1,4.65596,0.99302,0.91957,2.463,76.4,-0.2083,0.0221,0.2304,1300.4579,0.136431,-418.048972,-418.040456,-418.039512,-418.083069,31.387,-1715.518617195,-1725.283912253,-1734.766828261,-1600.414641325 -gdb_25951,CC(=N)OC1=CC=CO1,4.68775,1.00132,0.95986,1.4998,72.46,-0.2277,0.0091,0.2369,1261.9887,0.123782,-437.917613,-437.909321,-437.908377,-437.952076,29.93,-1645.3606009591,-1654.377905289,-1663.267825292,-1537.223857516 -gdb_25952,CC(=N)OC1=CN=CN1,4.97497,1.04586,0.86884,5.0663,74.47,-0.2051,-0.0014,0.2037,1284.2546,0.125596,-434.109989,-434.101876,-434.100932,-434.143469,29.608,-1605.203162504,-1614.332163436,-1623.222083439,-1496.089387548 -gdb_25953,CC(=N)OC1=CN=CO1,4.90522,1.01284,0.9731,3.6421,68.16,-0.2349,0.0051,0.24,1229.8615,0.112663,-453.97462,-453.966554,-453.96561,-454.008363,28.621,-1532.5288351781,-1540.798776289,-1549.095700287,-1430.317659222 -gdb_25954,CC(=N)OC1=NC=CN1,4.88381,1.05453,0.87195,4.5187,73,-0.2189,0.0149,0.2338,1284.9867,0.125246,-434.114342,-434.106074,-434.10513,-434.148219,30.082,-1607.934709181,-1616.966446218,-1625.856366221,-1499.070055298 -gdb_25955,CC(=N)OC1=NC=CO1,4.84865,1.04317,1.00428,2.1736,67.87,-0.2372,0.0077,0.245,1209.0688,0.112593,-453.977903,-453.969838,-453.968894,-454.011681,28.647,-1534.588947225,-1542.859515845,-1551.156439843,-1432.399734084 -gdb_25956,CC(=O)Cc1ccc[nH]1,4.52845,0.97465,0.82984,2.4371,79.58,-0.1938,-0.0226,0.1711,1380.5203,0.147793,-402.012894,-402.004219,-402.003275,-402.047138,31.979,-1841.4835188371,-1852.038220217,-1862.11413223,-1720.094412823 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-gdb_26105,CC(C)(c1cocn1)O,3.21304,1.2236,1.09619,0.9074,72.93,-0.238,0.0071,0.2452,1162.7279,0.14656,-439.122124,-439.113212,-439.112268,-439.155647,33.37,-1773.3504741441,-1783.755828382,-1793.831740395,-1651.252910469 -gdb_26106,CC(C)(C)n1cccc1,3.0515,1.25009,1.10456,2.2673,88.05,-0.1966,0.0512,0.2477,1225.3593,0.194166,-367.256818,-367.247527,-367.246583,-367.290772,36.461,-2130.538637088,-2144.261631409,-2156.709527442,-1982.4816535921 -gdb_26107,CC(C)(C)n1ccnc1,3.10283,1.25173,1.11249,4.2254,83.34,-0.2172,0.0376,0.2548,1199.8158,0.183041,-383.317464,-383.308379,-383.307435,-383.351191,35.044,-2019.990376558,-2032.9534574801,-2044.808357508,-1878.168322486 -gdb_26108,CC(=Nc1cnco1)N,4.75641,1.04048,0.85866,4.9406,82.17,-0.1942,-0.0137,0.1805,1285.7804,0.125035,-434.113142,-434.104726,-434.103781,-434.146931,30.836,-1607.181698381,-1616.1205640861,-1625.00985658,-1498.261823706 -gdb_26109,CC(=Nc1ncco1)N,4.67762,1.07626,0.88391,4.4619,81.32,-0.1983,-0.015,0.1833,1262.8368,0.12485,-434.113907,-434.10543,-434.104486,-434.148329,30.933,-1607.661742766,-1616.562330422,-1625.452250425,-1499.139081288 -gdb_26110,Cc1cc[nH]c1C(C)C,2.37943,1.28562,1.02668,1.5907,90.03,-0.1897,0.0533,0.2429,1305.8916,0.19394,-367.266442,-367.256353,-367.255409,-367.302198,37.249,-2136.577783704,-2149.8000258431,-2162.247921876,-1989.651571426 -gdb_26111,Cc1ccoc1C(C)C,2.40265,1.31395,1.04896,0.6606,86,-0.2067,0.0283,0.2349,1274.4258,0.181644,-387.138252,-387.128535,-387.127591,-387.173183,35.743,-2068.4083434891,-2080.9754662321,-2092.83036626,-1927.7020004191 -gdb_26112,Cc1c([nH]cn1)C(C)C,2.47125,1.27124,1.03401,3.4092,85.66,-0.2059,0.0396,0.2455,1282.0934,0.18275,-383.32918,-383.319384,-383.31844,-383.364432,35.819,-2027.3422720021,-2039.8591940251,-2051.714094053,-1886.4771691551 -gdb_26113,Cc1c(ocn1)C(C)C,2.49825,1.29564,1.05491,1.8177,81.74,-0.2255,0.0126,0.2381,1252.6494,0.1704,-403.202234,-403.192738,-403.191793,-403.236952,34.439,-1959.953452983,-1971.7700749621,-1983.031351476,-1825.4908244631 -gdb_26114,CC(C)c1c(cc[nH]1)N,2.43586,1.29301,1.02715,1.7576,86.58,-0.1686,0.0551,0.2237,1276.7185,0.182894,-383.309824,-383.299788,-383.298844,-383.345977,37.23,-2015.196207798,-2027.562527661,-2039.417427689,-1874.8964905601 -gdb_26115,CC(C)c1c(cco1)N,2.461,1.31168,1.05093,1.5205,82.75,-0.1858,0.0308,0.2167,1247.1521,0.170837,-403.181632,-403.172109,-403.171165,-403.216201,35.509,-1947.025512565,-1958.825191801,-1970.087095824,-1812.4693852041 -gdb_26116,CC(C)c1c(nc[nH]1)N,2.53325,1.27416,1.03594,2.8849,82.24,-0.1821,0.0384,0.2205,1254.4755,0.172029,-399.37634,-399.366699,-399.365754,-399.411238,35.541,-1908.3314250981,-1920.056430763,-1931.317707277,-1773.6215580321 -gdb_26117,CC(C)c1c(nco1)N,2.56996,1.28822,1.05673,1.795,78.62,-0.196,0.0134,0.2094,1227.0547,0.159615,-419.248749,-419.239408,-419.238464,-419.283293,34.205,-1840.537862774,-1851.5625683951,-1862.2314764131,-1712.3434216551 -gdb_26118,CC(C)c1c(cc[nH]1)O,2.46233,1.28742,1.03614,1.2964,82.6,-0.1784,0.0505,0.2289,1256.0394,0.170427,-403.189037,-403.179237,-403.178293,-403.223973,36.323,-1951.6722167101,-1963.2980759531,-1974.559979976,-1817.3463851521 -gdb_26119,CC(C)c1c(cco1)O,2.48409,1.31168,1.0558,1.6032,78.88,-0.1959,0.0248,0.2207,1226.8957,0.158053,-423.05914,-423.049643,-423.048698,-423.093847,34.719,-1882.4316186321,-1893.3590603581,-1904.027340867,-1754.699651646 -gdb_26120,CC(C)c1c(nc[nH]1)O,2.57286,1.26792,1.04215,2.6373,78.43,-0.1911,0.0337,0.2248,1234.0959,0.159805,-419.258117,-419.248885,-419.247941,-419.29241,34.375,-1846.4163670861,-1857.509471188,-1868.1783792061,-1718.0644212081 -gdb_26121,CC(C)c1c(nco1)O,2.60161,1.28797,1.06066,0.5016,74.78,-0.2105,0.006,0.2165,1206.5739,0.147313,-439.128757,-439.119759,-439.118815,-439.162859,32.99,-1777.5127413411,-1787.864129805,-1797.940041818,-1655.7785053771 -gdb_26122,CC([NH3+])C1=C([O-])C=CO1,2.02065,1.08896,0.87496,3.8131,80.44,-0.2369,-0.0653,0.1716,1432.4793,0.142998,-439.10817,-439.096678,-439.095734,-439.146777,37.893,-1764.594213558,-1773.3805945761,-1783.4565065891,-1645.6869056391 -gdb_26123,CC(O)C1=C(C)C=CN1,2.40579,1.47376,0.94755,0.9454,82.48,-0.1931,0.0407,0.2337,1251.867,0.171275,-403.191341,-403.182003,-403.181059,-403.225589,35.359,-1953.1179974461,-1965.033765847,-1976.29566987,-1818.360439696 -gdb_26124,CC(O)C1=C(C)C=CO1,2.42825,1.50238,0.97394,1.165,78.88,-0.2137,0.0158,0.2295,1221.2052,0.158338,-423.061194,-423.051893,-423.050949,-423.09572,34.394,-1883.7205221181,-1894.7709556081,-1905.439863626,-1755.874976003 -gdb_26125,CC(O)C1=C(C)N=CN1,2.48663,1.46491,0.95564,2.3827,77.98,-0.2105,0.0281,0.2387,1225.3025,0.15972,-419.253843,-419.244578,-419.243633,-419.28845,34.122,-1843.7343936201,-1854.8067899251,-1865.475070434,-1715.5794855681 -gdb_26126,CC(O)C1=C(C)N=CO1,2.50954,1.50129,0.97536,1.6429,74.58,-0.2315,0.0037,0.2352,1197.0805,0.147162,-439.124402,-439.115379,-439.114434,-439.158718,33.015,-1774.779939646,-1785.1156403851,-1795.190924889,-1653.1799906081 -gdb_26127,CC(O)C1=C(N)C=CN1,2.46463,1.4723,0.96726,0.8216,79.49,-0.1772,0.0407,0.2179,1215.5538,0.160168,-419.235889,-419.226566,-419.225622,-419.270038,35.484,-1832.468097034,-1843.5040978171,-1854.173005835,-1704.0257898601 -gdb_26128,CC(O)C1=C(N)C=CO1,2.49822,1.52292,0.98472,1.7642,75.75,-0.1885,0.0209,0.2093,1184.333,0.147962,-439.108569,-439.099702,-439.098758,-439.142084,33.81,-1764.844589649,-1775.278181792,-1785.354093805,-1642.742005902 -gdb_26129,CC(O)C1=C(N)N=CN1,2.5504,1.46262,0.98059,1.3896,75.13,-0.1883,0.0278,0.2162,1187.0984,0.149045,-435.302717,-435.293687,-435.292743,-435.336653,33.963,-1725.799097142,-1736.129777809,-1746.205689822,-1603.600504518 -gdb_26130,CC(O)C1=C(N)N=CO1,2.58999,1.51018,0.9913,1.926,71.6,-0.198,0.0064,0.2044,1160.4454,0.136671,-455.174592,-455.165918,-455.164974,-455.208041,32.538,-1657.6704450121,-1667.335966139,-1676.818882147,-1541.9038196381 -gdb_26131,CC(O)C1=C(O)C=CN1,2.49547,1.48904,0.96146,1.4865,75.34,-0.1852,0.0424,0.2277,1196.6399,0.147504,-439.116092,-439.106913,-439.105969,-439.150143,34.539,-1769.5653398561,-1779.8031491911,-1789.879061204,-1647.799100933 -gdb_26132,CC(O)C1=C(O)C=CO1,2.54696,1.31939,1.05149,2.8362,71.55,-0.2059,0.0142,0.2201,1182.2815,0.134604,-458.982852,-458.973659,-458.972715,-459.017218,33.442,-1698.2269791911,-1707.567450656,-1717.050366664,-1583.395969736 -gdb_26133,CC(O)C1=C(O)N=CN1,2.59221,1.47645,0.97173,1.4609,71.06,-0.1987,0.0262,0.2249,1169.8314,0.136704,-455.185257,-455.176525,-455.175581,-455.218975,32.723,-1664.3628284971,-1673.9919541021,-1683.4748701101,-1548.7650030441 -gdb_26134,CC(O)C1=C(O)N=CO1,2.671,1.29489,1.0543,1.7379,67.5,-0.2202,-0.0037,0.2165,1162.7495,0.12378,-475.0518,-475.043074,-475.04213,-475.085677,31.733,-1592.8882983791,-1601.6326362941,-1610.522556297,-1484.12781099 -gdb_26135,Cc1cc[nH]c1N(C)C,2.44971,1.36099,1.06892,2.117,87.06,-0.1932,0.0511,0.2443,1245.3541,0.182219,-383.297037,-383.287145,-383.286201,-383.332098,36.323,-2007.172250215,-2019.6289313741,-2031.483831402,-1866.187293149 -gdb_26136,Cc1ccoc1N(C)C,2.46323,1.39028,1.09003,0.1892,83.09,-0.2094,0.0264,0.2358,1216.509,0.169993,-403.170626,-403.161053,-403.160108,-403.205452,34.781,-1940.1191485111,-1951.887452297,-1963.148728811,-1805.724290963 -gdb_26137,Cc1c(ocn1)N(C)C,2.55418,1.36947,1.09501,2.1166,78.85,-0.2289,0.011,0.2399,1196.4029,0.15867,-419.233868,-419.224469,-419.223525,-419.268566,33.548,-1831.199901345,-1842.188211444,-1852.857119462,-1703.1020966121 -gdb_26138,CN(C)c1c(cco1)N,2.52844,1.38958,1.09336,1.1718,79.97,-0.187,0.03,0.217,1188.6847,0.159408,-419.215737,-419.206449,-419.205505,-419.249842,34.406,-1819.822535666,-1830.8804992641,-1841.549407282,-1691.352618096 -gdb_26139,CN(C)c1c(nco1)N,2.6315,1.36439,1.09557,2.098,75.93,-0.1961,0.0143,0.2104,1170.9181,0.148046,-435.28178,-435.27264,-435.271696,-435.315853,33.246,-1712.660941209,-1722.9225958861,-1732.998507899,-1590.548317318 -gdb_26140,CN(C)c1c(cc[nH]1)O,2.55328,1.36074,1.08071,3.3571,79.49,-0.1824,0.0483,0.2307,1193.4836,0.159237,-419.220986,-419.211643,-419.210699,-419.255024,34.86,-1823.116330407,-1834.13978101,-1844.808689028,-1694.604369734 -gdb_26141,CN(C)c1c(cco1)O,2.56284,1.38566,1.09878,1.4333,75.79,-0.1998,0.024,0.2238,1167.2482,0.147156,-439.093817,-439.084873,-439.083929,-439.127581,33.114,-1755.587576881,-1765.9728508311,-1776.048762844,-1633.641242875 -gdb_26142,CN(C)c1c(nc[nH]1)O,2.64813,1.32989,1.07855,3.1228,75.63,-0.1949,0.0319,0.2268,1182.4414,0.147881,-435.28518,-435.276021,-435.275076,-435.319527,33.453,-1714.7944718091,-1725.044203815,-1735.119488319,-1592.853785384 -gdb_26143,CN(C)c1c(nco1)O,2.66811,1.34998,1.096,0.9987,72.1,-0.2138,0.0056,0.2195,1156.9899,0.135527,-455.158619,-455.149696,-455.148751,-455.192732,32.096,-1647.647243755,-1657.156515141,-1666.63880364,-1532.297284357 -gdb_26144,Cc1c(cc[nH]1)C(C)C,2.42556,1.25105,1.01167,1.9379,90.02,-0.1904,0.0498,0.2402,1317.0268,0.19397,-367.266714,-367.256681,-367.255737,-367.30215,37.214,-2136.748466152,-2150.0058487951,-2162.453744828,-1989.6214509941 -gdb_26145,Cc1c(nc[nH]1)C(C)C,2.4591,1.28656,1.04085,3.5624,85.99,-0.2071,0.0363,0.2434,1277.6055,0.182841,-383.330311,-383.320581,-383.319637,-383.365175,35.77,-2028.0519846811,-2040.6103222981,-2052.465222326,-1886.9434083421 -gdb_26146,Cc1c(cco1)C(C)C,2.48544,1.24224,1.01627,0.6589,85.7,-0.207,0.0264,0.2334,1297.6328,0.181529,-387.137793,-387.128073,-387.127129,-387.172835,35.748,-2068.1203168581,-2080.6855570741,-2092.540457102,-1927.4836272871 -gdb_26147,Cc1c(nco1)C(C)C,2.52278,1.27406,1.04403,1.6974,81.73,-0.2263,0.0107,0.237,1260.1926,0.170398,-403.202563,-403.193103,-403.192159,-403.237146,34.413,-1960.1599034441,-1971.9991157471,-1983.26101977,-1825.6125612091 -gdb_26148,CC(C)c1cc[nH]c1N,2.46665,1.2528,1.01891,1.1508,85.49,-0.1922,0.0544,0.2466,1287.5065,0.183045,-383.312182,-383.302183,-383.301239,-383.348172,36.804,-2016.67587402,-2029.0654117161,-2040.920311744,-1876.273872815 -gdb_26149,CC(C)c1ccoc1N,2.55592,1.24296,1.01965,1.5072,82.26,-0.1801,0.0399,0.22,1269.2615,0.170567,-403.183424,-403.173816,-403.172872,-403.218406,35.641,-1948.150008693,-1959.896349664,-1971.158253687,-1813.8530425491 -gdb_26150,CC(C)c1c(ocn1)N,2.5913,1.27263,1.04768,2.5122,78.54,-0.1981,0.0211,0.2193,1232.164,0.159347,-419.247213,-419.237848,-419.236904,-419.281714,34.3,-1839.57400895,-1850.583654355,-1861.252562373,-1711.3525849441 -gdb_26151,CC(C)c1cc[nH]c1O,2.52023,1.2473,1.0189,0.8245,81.78,-0.1776,0.0557,0.2333,1267.955,0.170325,-403.190139,-403.180411,-403.179467,-403.224903,36.269,-1952.3637316281,-1964.0347715191,-1975.296675542,-1817.929968522 -gdb_26152,CC(C)c1c([nH]cn1)O,2.55353,1.27986,1.04625,2.5282,78.05,-0.1946,0.0451,0.2397,1229.866,0.159223,-419.251906,-419.242507,-419.241563,-419.286259,34.728,-1842.5189086871,-1853.507218786,-1864.176126804,-1714.204613349 -gdb_26153,CC([NH3+])C1=C([O-])OC=C1,1.90954,1.19659,0.74183,2.6183,81.62,-0.2237,-0.0594,0.1643,1517.35,0.143746,-439.127337,-439.116337,-439.115393,-439.164476,37.444,-1776.6216785611,-1785.7167940071,-1795.7927060201,-1656.7931874301 -gdb_26154,CC([NH3+])C1=C([O-])OC=N1,1.9082,1.24551,0.76013,1.0046,77.47,-0.2483,-0.0688,0.1795,1469.2028,0.132473,-455.191844,-455.181095,-455.180151,-455.228662,36.125,-1668.4962302801,-1676.8596702321,-1686.3425862401,-1554.8436827271 -gdb_26155,CC(O)C1=C(C)NC=C1,2.48243,1.4085,0.95741,2.5574,82.65,-0.1949,0.0401,0.2349,1256.1833,0.17093,-403.193003,-403.18349,-403.182546,-403.22729,35.776,-1954.160917404,-1965.96687173,-1977.228775753,-1819.427832505 -gdb_26156,CC(O)C1=C(C)NC=N1,2.5146,1.32871,1.02837,4.9068,78.42,-0.2175,0.0254,0.2429,1225.461,0.159593,-419.257196,-419.247838,-419.246894,-419.292118,34.238,-1845.8384312971,-1856.852469265,-1867.521377283,-1717.8811885801 -gdb_26157,CC(O)C1=C(C)OC=C1,2.53802,1.4141,0.9537,1.0674,78.38,-0.2115,0.0168,0.2283,1237.6013,0.15842,-423.062407,-423.053191,-423.052247,-423.096619,34.327,-1884.4816905351,-1895.5854622901,-1906.2543703081,-1756.439106594 -gdb_26158,CC(O)C1=C(C)OC=N1,2.58606,1.29481,1.03873,2.3736,74.33,-0.2367,0.0006,0.2373,1210.981,0.147076,-439.12794,-439.118829,-439.117884,-439.162312,32.989,-1777.0000664881,-1787.280546435,-1797.355830939,-1655.435257954 -gdb_26159,CC(O)C1=C(N)NC=C1,2.55597,1.43825,0.96284,1.5754,78.96,-0.1786,0.05,0.2286,1219.9598,0.160437,-419.240936,-419.231824,-419.230879,-419.274525,35.126,-1835.635134957,-1846.8035401391,-1857.471820648,-1706.841422743 -gdb_26160,CC(O)C1=C(N)NC=N1,2.56196,1.50102,0.97934,3.5423,75.18,-0.1878,0.0411,0.2289,1183.6632,0.149096,-435.302107,-435.293197,-435.292252,-435.33567,33.831,-1725.416316652,-1735.8222983991,-1745.897582903,-1602.983663171 -gdb_26161,CC(O)C1=C(N)OC=C1,2.6293,1.43526,0.96798,1.5307,75.14,-0.1812,0.0352,0.2165,1198.3943,0.14787,-439.11278,-439.103956,-439.103011,-439.146129,33.88,-1767.487030048,-1777.9476050781,-1788.022889582,-1645.2802798071 -gdb_26162,CC(O)C1=C(N)OC=N1,2.62857,1.49198,0.98577,2.1753,71.33,-0.1978,0.0186,0.2164,1163.3227,0.136469,-455.175529,-455.166857,-455.165912,-455.208931,32.609,-1658.258420945,-1667.9251970901,-1677.4074855891,-1542.4623026481 -gdb_26163,CC(O)C1=C(O)NC=C1,2.62194,1.46447,0.97097,1.2597,74.53,-0.1778,0.0587,0.2365,1189.5773,0.148337,-439.123444,-439.114788,-439.113844,-439.156584,33.583,-1774.1787860241,-1784.744782566,-1794.820694579,-1651.840886402 -gdb_26164,CC(O)C1=C(O)NC=N1,2.61668,1.52073,0.99418,1.8356,70.65,-0.1939,0.0433,0.2373,1152.1535,0.13702,-455.184414,-455.175964,-455.17502,-455.21753,32.184,-1663.8338384101,-1673.639921553,-1683.122837561,-1547.8582525391 -gdb_26165,Cc1c(cc[nH]1)N(C)C,2.50178,1.32941,1.05619,1.6217,87.01,-0.1926,0.0489,0.2414,1252.3717,0.182436,-383.296674,-383.286895,-383.285951,-383.331736,36.146,-2006.944464448,-2019.4720541241,-2031.326954152,-1865.960134891 -gdb_26166,Cc1c(nc[nH]1)N(C)C,2.52618,1.36885,1.08604,3.084,82.83,-0.208,0.0351,0.2432,1214.7638,0.171374,-399.361772,-399.352251,-399.351307,-399.396579,34.681,-1899.189873986,-1910.9901807311,-1922.252084754,-1764.422903601 -gdb_26167,Cc1c(cco1)N(C)C,2.55748,1.31956,1.06016,0.8036,82.78,-0.2097,0.0248,0.2345,1234.3691,0.169939,-403.166592,-403.157079,-403.156135,-403.201566,34.705,-1937.587777205,-1949.3937315311,-1960.655635554,-1803.2857909891 -gdb_26168,Cc1c(nco1)N(C)C,2.586,1.35424,1.08828,1.0805,78.66,-0.221,0.0092,0.2303,1198.8414,0.15878,-419.233074,-419.223753,-419.222809,-419.267804,33.412,-1830.701659199,-1841.738915,-1852.407823018,-1702.623934754 -gdb_26169,CN(C)c1c([nH]cn1)N,2.59012,1.36902,1.09349,2.9282,79.21,-0.1908,0.0423,0.233,1185.3762,0.160714,-415.406655,-415.397383,-415.396439,-415.44077,34.281,-1778.750189089,-1789.817565322,-1800.48647334,-1649.926356443 -gdb_26170,CN(C)c1ccoc1N,2.63849,1.32376,1.066,1.3641,79.44,-0.1816,0.0382,0.2198,1204.215,0.159237,-419.213871,-419.204614,-419.20367,-419.24802,34.433,-1818.651603872,-1829.729020249,-1840.397928267,-1690.209296698 -gdb_26171,CN(C)c1c(ocn1)N,2.66207,1.35559,1.09391,1.9736,75.56,-0.1989,0.0202,0.2191,1169.7088,0.148027,-435.279326,-435.27025,-435.269306,-435.313356,33.132,-1711.121034123,-1721.422849376,-1731.498761389,-1588.981427345 -gdb_26172,CN(C)c1cc[nH]c1O,2.62066,1.33133,1.07107,0.218,78.78,-0.1777,0.0618,0.2395,1198.8983,0.159473,-419.222558,-419.213361,-419.212417,-419.256393,34.643,-1824.102774555,-1835.2178414721,-1845.88674949,-1695.463429555 -gdb_26173,CN(C)c1c([nH]cn1)O,2.60025,1.54295,0.98917,3.1189,76.19,-0.1683,0.0402,0.2085,1176.064,0.147706,-435.280721,-435.271427,-435.270483,-435.315122,33.854,-1711.9964091781,-1722.1614274691,-1732.237339482,-1590.089608239 -gdb_26174,CN(C)c1ccoc1O,2.67964,1.32356,1.07614,2.2725,74.71,-0.1948,0.0353,0.2301,1180.6367,0.147117,-439.091826,-439.082957,-439.082013,-439.125504,33.032,-1754.3382064621,-1764.7705435871,-1774.8464556001,-1632.337906682 -gdb_26175,Cc1cc([nH]c1)C(C)C,3.86286,0.89866,0.87132,1.5995,90.99,-0.1898,0.0538,0.2436,1497.9589,0.194003,-367.267715,-367.25767,-367.256726,-367.302946,37.269,-2137.3766026611,-2150.6264551961,-2163.074351229,-1990.1209481581 -gdb_26176,Cc1cc(oc1)C(C)C,3.97532,0.91648,0.89387,0.5998,86.86,-0.2071,0.0291,0.2362,1458.4322,0.181636,-387.13942,-387.129704,-387.12876,-387.174242,35.773,-2069.141274001,-2081.7090242531,-2093.563924281,-1928.3665324501 -gdb_26177,CC(C)c1cc(c[nH]1)N,3.89546,0.90476,0.87506,1.6646,87.29,-0.1691,0.0563,0.2254,1456.1583,0.183051,-383.31098,-383.30105,-383.300106,-383.345864,37.303,-2015.921608202,-2028.3544440191,-2040.209344047,-1874.8255820431 -gdb_26178,CC(C)c1cc(co1)N,4.00446,0.92395,0.89855,1.4804,83.26,-0.1873,0.0331,0.2205,1415.9444,0.170822,-403.183061,-403.173544,-403.172599,-403.217492,35.651,-1947.9222229261,-1959.7256672161,-1970.98694373,-1813.2794993231 -gdb_26179,CC(C)c1cc(c[nH]1)O,3.9227,0.90321,0.87392,1.8836,82.76,-0.1796,0.051,0.2306,1428.9433,0.170532,-403.188911,-403.179202,-403.178257,-403.223603,36.309,-1951.5931505761,-1963.2761131381,-1974.537389652,-1817.1142068221 -gdb_26180,CC(C)c1cc(co1)O,4.03139,0.92239,0.89738,1.9673,78.88,-0.1984,0.0264,0.2248,1389.2553,0.158152,-423.059514,-423.050129,-423.049184,-423.093911,34.718,-1882.666306998,-1893.6640297321,-1904.3323102411,-1754.7398122221 -gdb_26181,Cc1c[nH]c(n1)C(C)C,3.79515,0.94394,0.91033,3.0288,86.48,-0.2057,0.0414,0.2471,1436.0031,0.182669,-383.33257,-383.322779,-383.321835,-383.36791,35.957,-2029.469527512,-2041.9895870801,-2053.844487108,-1888.659645457 -gdb_26182,Cc1coc(n1)C(C)C,3.91221,0.9603,0.93236,1.0425,82.3,-0.2264,0.0153,0.2417,1399.4128,0.170254,-403.20503,-403.195495,-403.194551,-403.239935,34.599,-1961.7079681471,-1973.5001172751,-1984.762021298,-1827.36268381 -gdb_26183,CC(C)c1[nH]cc(n1)N,3.82292,0.95297,0.91612,2.7191,83.02,-0.1779,0.0428,0.2207,1393.5846,0.171875,-399.379662,-399.370036,-399.369092,-399.415021,35.85,-1910.416009996,-1922.1504282961,-1933.412332319,-1775.9954245791 -gdb_26184,CC(C)c1nc(co1)N,3.93702,0.97101,0.93934,1.3012,78.9,-0.1965,0.0186,0.2151,1356.077,0.159491,-419.252117,-419.242787,-419.241842,-419.286676,34.468,-1842.651313086,-1853.6829213061,-1864.3512018151,-1714.466284602 -gdb_26185,CC(C)c1[nH]cc(n1)O,3.84934,0.95306,0.91675,2.8443,78.58,-0.1918,0.0361,0.2278,1366.0005,0.159715,-419.260632,-419.251402,-419.250458,-419.295526,34.494,-1847.994552221,-1859.088911341,-1869.757819359,-1720.019739252 -gdb_26186,CC(C)c1nc(co1)O,3.9633,0.97082,0.93977,1.198,74.62,-0.2126,0.0101,0.2227,1329.2418,0.147223,-439.131419,-439.122428,-439.121484,-439.165714,33.129,-1779.183170299,-1789.5389513261,-1799.6148633391,-1657.570043572 -gdb_26187,CC([NH3+])C1=CC([O-])=CO1,3.60443,0.56716,0.55438,7.8499,95.7,-0.1827,-0.1038,0.0789,2084.9076,0.141326,-439.058129,-439.046411,-439.045467,-439.098896,38.397,-1733.1930356891,-1741.8375996731,-1751.913511686,-1615.6411472101 -gdb_26188,CC(N)C1=NC(O)=CO1,4.05328,0.97421,0.93177,0.2978,71.25,-0.2146,0.004,0.2186,1303.9963,0.136559,-455.174612,-455.165787,-455.164843,-455.208722,32.571,-1657.682995192,-1667.2537624601,-1676.736678468,-1542.331153267 -gdb_26189,CC(O)C1=CC(C)=CN1,3.73113,0.99816,0.81609,0.6962,83.61,-0.196,0.0403,0.2363,1438.3554,0.170809,-403.195185,-403.18559,-403.184646,-403.229867,35.69,-1955.530142042,-1967.28464063,-1978.546544653,-1821.044923198 -gdb_26190,CC(O)C1=CC(C)=CO1,4.13817,0.91811,0.89009,1.6935,79.36,-0.2169,0.0177,0.2346,1410.1441,0.158133,-423.063057,-423.053603,-423.052659,-423.097722,34.524,-1884.8895713851,-1895.8439959981,-1906.512904016,-1757.1312490211 -gdb_26191,CC(O)C1=CC(N)=CN1,3.77339,1.00579,0.81923,0.7062,80.07,-0.1738,0.0423,0.2161,1397.2819,0.159903,-419.238513,-419.229068,-419.228123,-419.272736,35.677,-1834.1146806501,-1845.074125335,-1855.742405844,-1705.7188091421 -gdb_26192,CC(O)C1=CC(N)=CO1,4.16934,0.92593,0.89486,1.9386,75.85,-0.1955,0.0213,0.2168,1367.4116,0.14735,-439.106905,-439.097674,-439.09673,-439.141109,34.389,-1763.8004146731,-1774.00559354,-1784.081505553,-1642.130184627 -gdb_26193,CC(O)C1=CC(O)=CN1,3.81153,1.00302,0.81755,1.3888,75.62,-0.1847,0.0374,0.2222,1371.0632,0.14737,-439.116309,-439.107089,-439.106144,-439.150324,34.678,-1769.7015093091,-1779.913590775,-1789.988875279,-1647.912680062 -gdb_26194,CC(O)C1=NC(C)=CN1,3.51221,1.08068,0.87953,3.9302,79.12,-0.2181,0.0287,0.2468,1353.554,0.159324,-419.260044,-419.250691,-419.249747,-419.294738,34.374,-1847.625576929,-1858.6427524421,-1869.31166046,-1719.52526216 -gdb_26195,CC(O)C1=NC(C)=CO1,4.06753,0.9669,0.92443,2.3374,74.84,-0.2349,0.0048,0.2397,1351.5829,0.146667,-439.127151,-439.117888,-439.116944,-439.161763,33.382,-1776.5049618871,-1786.690060466,-1796.765972479,-1655.090755513 -gdb_26196,CC(O)C1=NC(N)=CN1,3.73083,1.07029,0.8565,2.4874,75.77,-0.1817,0.0338,0.2155,1331.4191,0.148661,-435.307098,-435.297954,-435.297009,-435.340991,34.315,-1728.548214071,-1738.807358712,-1748.882643216,-1606.32263856 -gdb_26197,CC(O)C1=NC(N)=CO1,4.09316,0.97827,0.93146,2.0176,71.51,-0.2039,0.0079,0.2118,1307.9318,0.135936,-455.174477,-455.165436,-455.164492,-455.208687,33.244,-1657.5982814771,-1667.033506801,-1676.516422809,-1542.309190452 -gdb_26198,CC(O)C1=NC(O)=CN1,3.59771,1.09109,0.88227,2.7538,71.32,-0.2039,0.0234,0.2272,1288.3475,0.136173,-455.187028,-455.178137,-455.177193,-455.221385,33.093,-1665.474146936,-1675.00349861,-1684.486414618,-1550.277299734 -gdb_26199,CC(O)C1=NC(O)=CO1,4.12486,0.97583,0.93253,1.2776,67.29,-0.2207,-0.0009,0.2198,1281.9536,0.12362,-475.053414,-475.044694,-475.04375,-475.087428,31.91,-1593.901097905,-1602.6492008741,-1611.539120877,-1485.226579249 -gdb_26200,Cc1cc([nH]c1)N(C)C,3.70861,1.01745,0.86103,1.6175,88.42,-0.172,0.0575,0.2295,1426.6431,0.182424,-383.298946,-383.289071,-383.288127,-383.333819,36.396,-2008.370164896,-2020.837513708,-2032.692413736,-1867.267236138 -gdb_26201,Cc1cc(oc1)N(C)C,3.90153,1.04755,0.85104,1.1972,85.3,-0.1739,0.0435,0.2174,1403.4879,0.17011,-403.173506,-403.163877,-403.162933,-403.208023,35.098,-1941.926374431,-1953.6595377131,-1964.921441736,-1807.3376166021 -gdb_26202,CN(C)c1cc(c[nH]1)N,3.74661,1.02751,0.86402,1.428,84.85,-0.1586,0.0589,0.2175,1385.8418,0.171475,-399.34228,-399.332505,-399.33156,-399.376864,36.414,-1886.9584685581,-1898.5993880171,-1909.860664531,-1752.0515636661 -gdb_26203,CN(C)c1cc(co1)N,3.93475,1.05833,0.85467,1.8411,81.58,-0.1647,0.0498,0.2145,1362.159,0.159243,-419.217435,-419.207956,-419.207012,-419.25163,35.04,-1820.8880459481,-1831.8261553271,-1842.495063345,-1692.474604188 -gdb_26204,CN(C)c1cc(c[nH]1)O,3.77299,1.02285,0.86464,2.201,80.23,-0.1667,0.0544,0.2211,1359.7583,0.158829,-419.220193,-419.210567,-419.209623,-419.254753,35.508,-1822.61871577,-1833.4645813261,-1844.133489344,-1694.434314795 -gdb_26205,CN(C)c1cc(co1)O,3.96527,1.05636,0.85305,2.7082,77.19,-0.1712,0.0442,0.2155,1336.534,0.146521,-439.094125,-439.08473,-439.083786,-439.128371,34.169,-1755.7808496531,-1765.883117044,-1775.959029057,-1634.1369749851 -gdb_26206,Cc1c[nH]c(n1)N(C)C,3.74418,1.10319,0.86984,3.3173,84.74,-0.1744,0.0608,0.2352,1370.8916,0.170934,-399.36871,-399.358846,-399.357901,-399.403523,35.518,-1903.543531428,-1915.1286025861,-1926.3898791,-1768.780326097 -gdb_26207,Cc1coc(n1)N(C)C,3.85157,1.11225,0.88017,1.4583,81,-0.1885,0.039,0.2274,1346.585,0.158788,-419.245045,-419.235453,-419.234509,-419.279682,33.98,-1838.213569438,-1849.0807703,-1859.749678318,-1710.077486656 -gdb_26208,CN(C)c1nc(co1)N,3.87714,1.12765,0.88682,1.636,77.39,-0.1732,0.0454,0.2187,1303.8436,0.147999,-435.292342,-435.282919,-435.281975,-435.326614,33.902,-1719.288691267,-1729.372760897,-1739.44867291,-1597.300941667 -gdb_26209,CN(C)c1[nH]cc(n1)O,3.80447,1.11665,0.87643,3.5783,76.64,-0.1678,0.0585,0.2263,1302.1824,0.147852,-435.296717,-435.287315,-435.286371,-435.330894,34.214,-1722.034043142,-1732.131290461,-1742.207202474,-1599.986680187 -gdb_26210,CN(C)c1nc(co1)O,3.90505,1.12756,0.88704,2.5043,73.06,-0.1834,0.0388,0.2222,1277.8061,0.135701,-455.17198,-455.162861,-455.161917,-455.20604,32.622,-1656.031391504,-1665.4176711261,-1674.900587134,-1540.648174129 -gdb_26211,CC(C)c1ccn(c1)C,3.83142,0.90652,0.87665,2.0295,90.9,-0.1973,0.0472,0.2445,1486.1199,0.194113,-367.257984,-367.248059,-367.247114,-367.293255,36.547,-2131.2703125821,-2144.5954661971,-2157.042734721,-1984.0397584391 -gdb_26212,CC(C)c1cn(cn1)C,3.61329,1.02673,0.85957,3.5344,86.23,-0.2131,0.0357,0.2489,1426.3496,0.182971,-383.321255,-383.311608,-383.310664,-383.356275,35.152,-2022.369263177,-2034.979684041,-2046.834584069,-1881.358578242 -gdb_26213,CC(O)C1=CN(C)C=C1,3.9559,0.92145,0.86161,3.3427,83.53,-0.2069,0.0361,0.243,1437.3303,0.170344,-403.183091,-403.173198,-403.172253,-403.218768,35.541,-1947.941048196,-1959.508549102,-1970.769825616,-1814.080200807 -gdb_26214,CC(O)C1=CN(C)C=N1,4.17297,0.95637,0.88642,5.1141,78.97,-0.2236,0.0239,0.2475,1383.1566,0.15967,-419.248165,-419.238819,-419.237875,-419.283219,33.714,-1840.171397518,-1851.192965594,-1861.861873612,-1712.296985989 -gdb_26215,Cn1ccc(c1)N(C)C,3.77186,1.05137,0.84801,1.4769,88.98,-0.1657,0.0523,0.218,1414.0267,0.182453,-383.28884,-383.278951,-383.278007,-383.324391,35.809,-2002.028558942,-2014.487122628,-2026.342022656,-1861.351081286 -gdb_26216,Cn1cc(nc1)N(C)C,3.97131,1.06696,0.86262,2.9992,85.14,-0.1716,0.0398,0.2114,1379.7815,0.171406,-399.356461,-399.346849,-399.345905,-399.391076,34.503,-1895.857173687,-1907.6003771131,-1918.862281136,-1760.969721574 -gdb_26217,Cc1ccc([nH]1)C(C)C,3.61647,0.98936,0.83721,1.8254,91.35,-0.1853,0.0485,0.2338,1476.5253,0.194113,-367.269441,-367.259504,-367.25856,-367.304491,37.066,-2138.459683195,-2151.7773067021,-2164.225202735,-1991.0904495631 -gdb_26218,Cc1ccc(o1)C(C)C,3.09261,1.05886,0.95805,0.1637,87.23,-0.2016,0.0275,0.2292,1375.9089,0.181557,-387.143354,-387.133658,-387.132714,-387.178205,35.711,-2071.6098944071,-2084.1901948391,-2096.045094867,-1930.8533506171 -gdb_26219,CC(C)c1ccc([nH]1)N,3.65842,0.9946,0.84049,1.4186,87.2,-0.1763,0.0539,0.2301,1438.6394,0.183228,-383.313721,-383.303899,-383.302955,-383.348642,36.77,-2017.641610371,-2030.1422171601,-2041.997117188,-1876.5688020451 -gdb_26220,CC(C)c1ccc(o1)N,3.14509,1.06488,0.9633,1.4063,83.95,-0.177,0.0421,0.2191,1339.2719,0.17064,-403.189087,-403.179529,-403.178585,-403.223612,35.619,-1951.7035921601,-1963.4813085811,-1974.743212604,-1817.1198544031 -gdb_26221,CC(C)c1ccc([nH]1)O,3.68146,0.99924,0.8398,0.819,82.78,-0.1743,0.0608,0.2351,1409.7613,0.170604,-403.192389,-403.182801,-403.181856,-403.226848,36.094,-1953.7756268781,-1965.5345180291,-1976.795794543,-1819.1504735271 -gdb_26222,Cc1ncc(o1)C(C)C,3.2552,1.04782,0.96405,1.7865,82.59,-0.2236,0.0137,0.2373,1353.3312,0.170289,-403.206509,-403.196983,-403.196039,-403.241314,34.463,-1962.636053958,-1974.433850667,-1985.69575469,-1828.2280187211 -gdb_26223,CC(C)c1cnc(o1)N,3.32697,1.05388,0.97042,1.9745,79.14,-0.1991,0.0328,0.2319,1315.5295,0.159756,-419.257174,-419.247988,-419.247044,-419.29125,34.184,-1845.8246260991,-1856.9465956151,-1867.6155036331,-1717.336510768 -gdb_26224,CC(C)c1cnc([nH]1)O,3.85989,1.00713,0.8483,2.2896,78.06,-0.1961,0.0504,0.2465,1378.4809,0.159961,-419.262035,-419.252931,-419.251987,-419.296011,34.223,-1848.8749473481,-1860.0483726021,-1870.71728062,-1720.3240811171 -gdb_26225,CC(C)c1cnc(o1)O,3.37634,1.05224,0.97237,0.7571,74.56,-0.2155,0.0273,0.2428,1292.1395,0.14763,-439.134909,-439.126092,-439.125148,-439.168727,32.663,-1781.3731767091,-1791.8381443021,-1801.9140563151,-1659.460728189 -gdb_26226,Cc1cnc(o1)C(C)C,3.6948,1.05728,0.88192,1.7088,82.78,-0.2235,0.0133,0.2367,1387.734,0.170288,-403.206618,-403.197113,-403.196168,-403.24154,34.462,-1962.704452439,-1974.5154268371,-1985.776703351,-1828.369835755 -gdb_26227,CC(C)c1ncc(o1)N,3.73734,1.06741,0.88641,2.5608,79.63,-0.1956,0.0256,0.2212,1347.8353,0.159334,-419.25155,-419.242188,-419.241244,-419.286109,34.37,-1842.2955154831,-1853.3070434151,-1863.975951433,-1714.1104869991 -gdb_26228,CC(C)c1[nH]c(cn1)O,3.36986,1.0123,0.93777,2.4865,78.49,-0.193,0.0487,0.2417,1341.2797,0.159309,-419.253353,-419.243945,-419.243001,-419.288065,34.721,-1843.4269142101,-1854.4095767281,-1865.078484746,-1715.3378946031 -gdb_26229,CC([NH3+])C1=CC=C([O-])O1,1.71791,1.3442,0.76065,3.1696,85.56,-0.2386,-0.0705,0.168,1479.9144,0.143394,-439.13415,-439.122885,-439.121941,-439.17221,37.617,-1780.8968973781,-1789.8257229391,-1799.9016349521,-1661.6463420361 -gdb_26230,CC([NH3+])C1=CN=C([O-])O1,3.01247,0.61447,0.57956,7.3796,81.71,-0.2495,-0.0809,0.1686,1989.331,0.131418,-455.186026,-455.17459,-455.173646,-455.226661,36.565,-1664.8453829181,-1672.7777241871,-1682.2606401951,-1553.588037218 -gdb_26231,CC(O)C1=CC=C(C)N1,3.6119,1.03563,0.8333,0.8493,84.22,-0.1921,0.0379,0.23,1414.7053,0.170822,-403.197368,-403.187796,-403.186852,-403.23203,35.598,-1956.899994189,-1968.668925484,-1979.930829507,-1822.402225165 -gdb_26232,CC(O)C1=CC=C(C)O1,3.18138,1.06472,0.95597,1.8517,79.77,-0.2115,0.0165,0.228,1327.4722,0.158025,-423.067098,-423.057648,-423.056704,-423.101782,34.488,-1887.4253352541,-1898.382269903,-1909.051177921,-1759.678935561 -gdb_26233,CC(O)C1=CC=C(N)N1,3.67848,1.03636,0.83708,1.2751,80.56,-0.1781,0.0436,0.2217,1378.238,0.160014,-419.241859,-419.232485,-419.231541,-419.276028,35.351,-1836.214325764,-1847.218323588,-1857.887231606,-1707.7845687701 -gdb_26234,CC(O)C1=CC=C(N)O1,3.24297,1.06878,0.95864,2.3786,76.64,-0.1858,0.0306,0.2164,1292.5305,0.147069,-439.113164,-439.103827,-439.102883,-439.14757,34.443,-1767.7279935041,-1777.8666564171,-1787.94256843,-1646.1845202761 -gdb_26235,CC(O)C1=CC=C(O)N1,3.71122,1.03715,0.83749,1.4072,75.86,-0.1817,0.0458,0.2275,1350.9403,0.147388,-439.120317,-439.111142,-439.110198,-439.154286,34.575,-1772.2165653811,-1782.456884752,-1792.532796765,-1650.3988707201 -gdb_26236,CC(O)C1=CN=C(C)N1,3.78797,1.03208,0.8411,2.1593,79.36,-0.2121,0.027,0.2391,1387.7895,0.15953,-419.258963,-419.249564,-419.24862,-419.293684,34.286,-1846.9472397,-1857.9355497991,-1868.604457817,-1718.8638676741 -gdb_26237,CC(O)C1=CN=C(C)O1,3.35719,1.05136,0.96012,1.9671,75.18,-0.2335,0.0032,0.2367,1306.5458,0.146693,-439.129422,-439.120135,-439.11919,-439.164083,33.259,-1777.930034826,-1788.100073189,-1798.175357693,-1656.5465763931 -gdb_26238,CC(O)C1=CN=C(N)O1,3.4399,1.05586,0.96433,2.3345,71.83,-0.208,0.0216,0.2296,1270.0482,0.136143,-455.180456,-455.171495,-455.170551,-455.214404,33.02,-1661.3501577881,-1670.8355838321,-1680.31849984,-1545.896659405 -gdb_26239,CC(O)C1=CN=C(O)N1,3.91404,1.03566,0.84727,0.9132,71.01,-0.2039,0.0354,0.2394,1322.0559,0.136706,-455.189162,-455.180434,-455.17949,-455.22276,32.734,-1666.8132511421,-1676.444886783,-1685.927802791,-1551.1401246091 -gdb_26240,CC(O)C1=NC=C(C)N1,3.89754,1.0249,0.8545,4.4767,79.44,-0.2172,0.0261,0.2432,1378.9829,0.159506,-419.259584,-419.250266,-419.249322,-419.294141,34.19,-1847.3369227891,-1858.376061117,-1869.044969135,-1719.150639287 -gdb_26241,CC(O)C1=NC=C(C)O1,3.82491,1.06853,0.88059,3.2399,75.49,-0.2354,0.0019,0.2373,1332.5363,0.146689,-439.131486,-439.122239,-439.121295,-439.166067,33.181,-1779.225213402,-1789.420352125,-1799.496264138,-1657.791554249 -gdb_26242,CC(O)C1=NC=C(N)N1,4.04718,0.95909,0.89343,3.0557,76,-0.2004,0.0322,0.2326,1354.2011,0.14864,-435.301469,-435.292164,-435.29122,-435.33688,34.061,-1725.01596591,-1735.1740816021,-1745.249993615,-1603.742949061 -gdb_26243,CC(O)C1=NC=C(N)O1,3.95991,1.01342,0.9098,2.5093,72.97,-0.2029,0.013,0.2159,1309.3273,0.135903,-455.174752,-455.165691,-455.164747,-455.20926,33.065,-1657.7708464521,-1667.1935215961,-1676.676437604,-1542.668753109 -gdb_26244,CC(O)C1=NC=C(O)N1,3.79318,1.06671,0.85651,1.9868,71.42,-0.1978,0.0358,0.2336,1309.9543,0.136105,-455.180564,-455.171622,-455.170678,-455.214382,33.186,-1661.4179287601,-1670.9152774751,-1680.3981934831,-1545.8828542071 -gdb_26245,Cc1ccc([nH]1)N(C)C,3.78967,1.02294,0.86657,1.6589,89.15,-0.1693,0.0535,0.2228,1418.5079,0.182474,-383.300797,-383.290964,-383.29002,-383.335654,36.227,-2009.531684055,-2022.025388245,-2033.880288273,-1868.418715153 -gdb_26246,Cc1ccc(o1)N(C)C,3.65899,1.11161,0.8792,0.9384,86.2,-0.1705,0.0403,0.2108,1364.6201,0.170142,-403.176838,-403.167277,-403.166333,-403.211259,34.906,-1944.017234419,-1955.7930683131,-1967.054972336,-1809.368235726 -gdb_26247,CN(C)c1ccc(o1)N,3.38277,1.07707,0.97908,1.6209,81.22,-0.1785,0.0401,0.2186,1299.8426,0.158808,-419.220299,-419.210801,-419.209857,-419.25494,34.76,-1822.6852317241,-1833.6114184321,-1844.28032645,-1694.551658978 -gdb_26248,CN(C)c1ccc([nH]1)O,3.87315,1.02171,0.87536,0.4502,80.25,-0.1627,0.0658,0.2285,1353.7237,0.158939,-419.223086,-419.213585,-419.212641,-419.25747,35.244,-1824.4340993071,-1835.3584034881,-1846.027311506,-1696.1392567481 -gdb_26249,Cc1ncc(o1)N(C)C,3.82654,1.10965,0.88705,2.5999,81.62,-0.1869,0.0256,0.2125,1338.2025,0.158756,-419.239625,-419.230192,-419.229248,-419.274077,33.731,-1834.812470658,-1845.779445451,-1856.448353469,-1706.560298711 -gdb_26250,CN(C)c1cnc(o1)N,3.59236,1.0642,0.9854,2.4173,76.51,-0.2011,0.0308,0.2319,1277.8166,0.147915,-435.288336,-435.279193,-435.278249,-435.322523,33.36,-1716.774890213,-1727.0346623631,-1737.110574376,-1594.733802348 -gdb_26251,CN(C)c1cnc([nH]1)O,4.07074,1.03618,0.88007,2.3495,75.67,-0.1792,0.0573,0.2364,1322.4071,0.148325,-435.292401,-435.283386,-435.282442,-435.326245,33.408,-1719.325714298,-1729.6658076001,-1739.741719613,-1597.069390846 -gdb_26252,CN(C)c1cnc(o1)O,3.65046,1.06092,0.98654,0.9843,72.01,-0.2182,0.0247,0.2429,1255.2713,0.135796,-455.166397,-455.157616,-455.156672,-455.200339,31.827,-1652.5280087571,-1662.1263864211,-1671.609302429,-1537.07074532 -gdb_26253,Cc1cnc(o1)N(C)C,3.77241,1.13541,0.89033,1.8504,81.78,-0.1856,0.0357,0.2213,1332.7442,0.158921,-419.245762,-419.236201,-419.235256,-419.280387,33.754,-1838.663493391,-1849.550147032,-1860.218427541,-1710.519880501 -gdb_26254,CN(C)c1ncc(o1)N,3.8344,1.13364,0.89174,2.8909,77.67,-0.1872,0.0344,0.2216,1300.2935,0.14793,-435.290099,-435.28069,-435.279745,-435.324504,33.484,-1717.88118858,-1727.974043336,-1738.04932784,-1595.976897677 -gdb_26255,CN(C)c1[nH]c(cn1)O,3.95062,1.08558,0.87224,2.3245,76.28,-0.1685,0.0625,0.231,1313.0207,0.147599,-435.287811,-435.278267,-435.277323,-435.32403,34.162,-1716.445447988,-1726.4535890291,-1736.529501042,-1595.679458411 -gdb_26256,CC(C)c1cccn1C,2.49157,1.3554,1.0216,2.0115,89.59,-0.1911,0.0487,0.2398,1275.725,0.19434,-367.257426,-367.247634,-367.24669,-367.292277,36.387,-2130.9201625601,-2144.3287748721,-2156.776670905,-1983.4260546371 -gdb_26257,CC(C)c1cncn1C,2.51508,1.36576,1.01982,3.9818,84.83,-0.2106,0.0362,0.2467,1254.1435,0.183317,-383.318111,-383.308588,-383.307644,-383.352611,34.948,-2020.396374881,-2033.0846068611,-2044.939506889,-1879.0593852661 -gdb_26258,CC(C)c1nccn1C,2.50547,1.38047,1.05981,3.5992,85.04,-0.2097,0.0364,0.246,1238.399,0.182914,-383.320765,-383.310999,-383.310055,-383.356407,35.173,-2022.061783767,-2034.59753106,-2046.452431088,-1881.44140943 -gdb_26259,CC(O)C1=CC=CN1C,2.55926,1.43002,1.00597,0.7157,82.76,-0.201,0.0328,0.2339,1221.3958,0.171333,-403.186038,-403.17676,-403.175816,-403.219888,34.929,-1949.7903172191,-1961.74373616,-1973.005640183,-1814.7830108871 -gdb_26260,CC(O)C1=CN=CN1C,2.58251,1.43778,1.00818,2.4068,77.89,-0.2207,0.022,0.2427,1198.7821,0.160151,-419.246258,-419.237152,-419.236207,-419.280094,33.551,-1838.9747378551,-1850.1469080911,-1860.8151886,-1710.336020364 -gdb_26261,CC(O)C1=NC=CN1C,2.56803,1.4841,1.02704,2.4136,78.18,-0.2175,0.021,0.2386,1186.1395,0.159915,-419.248007,-419.238829,-419.237884,-419.282071,33.722,-1840.072251096,-1851.199240684,-1861.867521193,-1711.576605657 -gdb_26262,Cn1cccc1N(C)C,2.58788,1.42161,1.06967,1.6691,87.18,-0.1823,0.0507,0.233,1216.1705,0.182752,-383.29061,-383.280987,-383.280043,-383.325161,35.442,-2003.1392498721,-2015.764730952,-2027.61963098,-1861.834263216 -gdb_26263,Cn1ccnc1N(C)C,2.60214,1.5029,1.08308,3.1005,82.62,-0.1942,0.0413,0.2355,1178.1191,0.171777,-399.355636,-399.34627,-399.345325,-399.389769,34.116,-1895.339478762,-1907.237049402,-1918.498325916,-1760.149567311 -gdb_26264,CC(C)c1ccccc1,3.35292,1.07648,0.99038,0.2793,92.54,-0.2366,0.0036,0.2402,1323.5036,0.18424,-350.034714,-350.026016,-350.025072,-350.068341,33.58,-2140.1131694101,-2153.3203513331,-2165.175251361,-1998.844578276 -gdb_26265,CC(C)c1ccncc1,3.46621,1.0728,0.99715,2.6286,87.75,-0.248,-0.0173,0.2308,1296.1392,0.172758,-366.083297,-366.074722,-366.073778,-366.116966,32.44,-2021.9952678131,-2034.3904530901,-2045.652357113,-1887.1304060241 -gdb_26266,CC(C)c1cccnc1,3.39908,1.09216,1.00807,2.2992,88.07,-0.2465,-0.018,0.2285,1289.5132,0.172734,-366.082196,-366.073624,-366.07268,-366.115807,32.471,-2021.3043804041,-2033.7014482081,-2044.963352231,-1886.4031230931 -gdb_26267,CC(C)c1cnccn1,3.44861,1.12432,1.04033,0.6852,84.42,-0.2422,-0.044,0.1982,1247.2923,0.160663,-382.129096,-382.120564,-382.11962,-382.163145,31.638,-1902.13038116,-1913.6633690711,-1924.332277089,-1773.8813467581 -gdb_26268,CC(C)c1cncnc1,3.47825,1.09861,1.02062,2.7824,83.17,-0.2465,-0.0372,0.2093,1259.7736,0.161035,-382.132985,-382.124499,-382.123555,-382.166611,31.507,-1904.5707636611,-1916.1326169861,-1926.801525004,-1776.0562929521 -gdb_26269,CC(C)c1ccccn1,3.40404,1.10923,1.0231,1.7009,88.43,-0.2462,-0.0174,0.2288,1279.8136,0.172497,-366.084926,-366.076293,-366.075349,-366.118987,32.594,-2023.017479974,-2035.3762697291,-2046.638173752,-1888.3986017131 -gdb_26270,CC(C)c1ncccn1,3.47249,1.15665,1.06934,1.637,84,-0.2447,-0.0362,0.2084,1226.4433,0.160864,-382.138304,-382.129816,-382.128872,-382.172091,31.595,-1907.908484032,-1919.4690823391,-1930.137990357,-1779.4950422721 -gdb_26271,CC(C)c1cnccn1,3.44861,1.12432,1.04033,0.6852,84.42,-0.2422,-0.044,0.1982,1247.2922,0.160663,-382.129096,-382.120564,-382.11962,-382.163145,31.638,-1902.13038116,-1913.6633690711,-1924.332277089,-1773.881346758 -gdb_26272,CC(C)c1ccncn1,3.51881,1.10708,1.03164,2.488,83.3,-0.2467,-0.033,0.2137,1251.7048,0.160904,-382.136465,-382.127919,-382.126975,-382.17072,31.565,-1906.754494981,-1918.2786977661,-1928.947605784,-1778.6347274331 -gdb_26273,CC(C)c1ncncn1,3.5841,1.15594,1.0794,0.8432,78.72,-0.2659,-0.0479,0.218,1198.3851,0.149307,-398.19249,-398.184073,-398.183128,-398.226398,30.593,-1793.3065153621,-1804.0224865551,-1814.097771059,-1671.3463761581 -gdb_26274,CC(O)C1=CC=CC=C1,3.45105,1.16271,0.91859,1.3711,84.95,-0.2401,-0.0002,0.2399,1281.8881,0.160836,-385.959275,-385.950902,-385.949958,-385.992855,32.268,-1956.44128511,-1968.074674461,-1978.743582479,-1828.258139153 -gdb_26275,CC(O)C1=CC=NC=C1,3.58173,1.14362,0.95883,3.6685,80.66,-0.2472,-0.0179,0.2293,1242.5095,0.149148,-402.007909,-401.999617,-401.998673,-402.041258,31.212,-1838.3553864721,-1849.150423799,-1859.226335812,-1716.4046599031 -gdb_26276,CC(O)C1=CN=CC=C1,3.50533,1.1789,0.9336,2.8514,80.48,-0.2464,-0.0236,0.2228,1248.5724,0.149286,-402.006205,-401.997963,-401.997019,-402.03972,31.177,-1837.2861111361,-1848.112523913,-1858.188435926,-1715.439551061 -gdb_26277,CC(O)C1=CN=CC=N1,3.58175,1.21962,0.99083,1.5224,77.38,-0.2567,-0.0575,0.1992,1188.9747,0.137389,-418.057376,-418.049354,-418.048409,-418.090653,29.994,-1720.792202831,-1730.867487335,-1740.349775834,-1605.1736695811 -gdb_26278,CC(O)C1=CN=CN=C1,3.58082,1.19432,0.94106,2.6617,75.64,-0.249,-0.0399,0.2091,1218.738,0.137585,-418.056486,-418.048333,-418.047389,-418.09011,30.211,-1720.233719821,-1730.2268006461,-1739.709716654,-1604.8329321941 -gdb_26279,CC(O)C1=NC=CC=C1,3.51368,1.21343,0.9776,3.5137,81.33,-0.2465,-0.031,0.2155,1218.1686,0.149385,-402.014757,-402.006705,-402.00576,-402.047828,30.808,-1842.652568104,-1853.598207591,-1863.673492095,-1720.527394033 -gdb_26280,CC(O)C1=NC=CC=N1,3.56826,1.2608,1.00356,3.7615,76.88,-0.2521,-0.0499,0.2022,1176.0288,0.137463,-418.066076,-418.05803,-418.057086,-418.099289,30.068,-1726.2515311311,-1736.311755419,-1745.794671427,-1610.592837305 -gdb_26281,CC(O)C1=NC=CN=C1,3.58175,1.21962,0.99083,1.5224,77.38,-0.2567,-0.0575,0.1992,1188.9751,0.137389,-418.057376,-418.049354,-418.048409,-418.090653,29.994,-1720.792202831,-1730.867487335,-1740.349775834,-1605.173669581 -gdb_26282,CC(O)C1=NC=NC=C1,3.6321,1.2113,0.98385,2.2722,76.39,-0.2601,-0.0456,0.2145,1191.187,0.137654,-418.065089,-418.057094,-418.05615,-418.098256,29.877,-1725.632179748,-1735.724406995,-1745.207323003,-1609.944620508 -gdb_26283,CC(O)C1=NC=NC=N1,3.68799,1.25891,1.01113,1.3513,71.76,-0.2658,-0.0617,0.2042,1148.9869,0.125737,-434.119068,-434.111048,-434.110104,-434.152459,29.171,-1610.9003167151,-1620.087675984,-1628.977595987,-1501.7306934581 -gdb_26284,CN(C)c1ccccc1,3.49725,1.22608,0.9194,1.8967,92.75,-0.1842,0.0128,0.197,1287.6573,0.172944,-366.069575,-366.060859,-366.059915,-366.103239,32.806,-2013.384589315,-2025.691295823,-2036.953199846,-1878.516589981 -gdb_26285,CN(C)c1cccnc1,3.55625,1.24346,0.93328,3.5315,88.52,-0.1956,-0.0087,0.1869,1254.3969,0.161382,-382.117255,-382.108674,-382.10773,-382.15085,31.698,-1894.700047091,-1906.202287061,-1916.871195079,-1766.166123603 -gdb_26286,CN(C)c1cnccn1,3.64081,1.2849,0.96238,2.3715,85.59,-0.2054,-0.0315,0.1739,1211.5334,0.149331,-398.173595,-398.164974,-398.16403,-398.207534,30.892,-1781.449732807,-1792.037692164,-1802.113604177,-1659.509046382 -gdb_26287,CN(C)c1cncnc1,3.62496,1.25857,0.94653,4.3836,83.85,-0.2083,-0.0278,0.1805,1222.4916,0.149671,-398.167952,-398.159464,-398.15852,-398.201494,30.739,-1777.90869952,-1788.5801175741,-1798.656029587,-1655.7188920221 -gdb_26288,CN(C)c1ccccn1,3.58247,1.26969,0.94999,1.7615,89.36,-0.194,-0.007,0.187,1242.2861,0.161195,-382.128968,-382.120266,-382.119321,-382.16283,31.844,-1902.050060008,-1913.476371389,-1924.144651898,-1773.683681423 -gdb_26289,CN(C)c1ncccn1,3.68191,1.30749,0.97669,0.1896,85.91,-0.2057,-0.0238,0.1819,1202.5121,0.149385,-398.189283,-398.180548,-398.179604,-398.223789,30.916,-1791.294093999,-1801.81051733,-1811.886429343,-1669.709205177 -gdb_26290,CN(C)c1cnccn1,3.64081,1.2849,0.96238,2.3714,85.59,-0.2054,-0.0315,0.1739,1211.5337,0.149331,-398.173595,-398.164974,-398.164029,-398.207535,30.892,-1781.449732807,-1792.037692164,-1802.112976668,-1659.509673891 -gdb_26291,CN(C)c1ccncn1,3.7071,1.26477,0.95463,3.9678,84.04,-0.2165,-0.0148,0.2017,1216.3921,0.149744,-398.185207,-398.176539,-398.175595,-398.219466,30.777,-1788.736367315,-1799.294833749,-1809.370745762,-1666.99648377 -gdb_26292,CN(C)c1ncncn1,3.8032,1.30807,0.98537,2.8326,80.07,-0.2318,-0.032,0.1998,1173.4748,0.138329,-414.248458,-414.239993,-414.239049,-414.282143,29.709,-1679.82276773,-1689.6194382381,-1699.102354246,-1564.100067986 -gdb_26293,CC(C)C1=CNC(=N)O1,3.3163,1.06046,0.97411,3.4342,80.19,-0.1871,0.0358,0.2229,1308.2062,0.158787,-419.244937,-419.235498,-419.234554,-419.279562,34.633,-1838.145798466,-1849.1090082051,-1859.777916223,-1710.0021855761 -gdb_26294,CC(C)c1c[nH]c(=O)[nH]1,3.40324,1.00626,0.93497,4.0799,78.37,-0.1882,0.0458,0.2339,1338.9673,0.159685,-419.279755,-419.270429,-419.269484,-419.313999,34.631,-1859.9944068281,-1871.0285250841,-1881.696805593,-1731.6117130091 -gdb_26295,CC(C)c1c[nH]c(=O)o1,3.35027,1.05956,0.97636,4.6207,74.84,-0.211,0.0291,0.2401,1285.5462,0.147307,-439.154191,-439.14521,-439.144266,-439.188158,33.083,-1793.4728052471,-1803.8348613641,-1813.9107733771,-1671.653855568 -gdb_26296,CC(C)C1=COC(=N)N1,3.46009,1.01042,0.94313,3.8532,79.49,-0.1881,0.036,0.2241,1338.7591,0.158861,-419.242463,-419.233078,-419.232134,-419.276897,34.637,-1836.5933412001,-1847.590436425,-1858.259344443,-1708.3298740911 -gdb_26297,CC(C)C1=COC(=N)O1,3.40305,1.06321,0.98424,3.8223,75.65,-0.2161,0.0224,0.2385,1285.3172,0.146889,-439.115711,-439.106898,-439.105954,-439.149529,32.67,-1769.3262589271,-1779.793736556,-1789.869648569,-1647.413810407 -gdb_26298,CC(C)c1coc(=O)[nH]1,3.48901,1.00677,0.94216,5.2946,74.07,-0.2124,0.0289,0.2413,1317.1035,0.147328,-439.15141,-439.142425,-439.141481,-439.185427,33.069,-1791.7277027181,-1802.0872487991,-1812.163160812,-1669.940128489 -gdb_26299,CC(C)c1coc(=O)o1,3.43489,1.05891,0.98334,4.8933,70.53,-0.2394,0.0145,0.2539,1264.8937,0.135061,-459.02466,-459.016069,-459.015125,-459.058346,31.408,-1724.4618754631,-1734.1801073461,-1743.6630233541,-1609.204159888 -gdb_26300,CC(O)C1=CNC(=N)O1,3.42523,1.06407,0.97002,2.3884,72.85,-0.1961,0.0231,0.2193,1261.4624,0.135313,-455.168303,-455.15919,-455.158246,-455.20256,33.337,-1653.724040911,-1663.1140855871,-1672.5970015951,-1538.464442809 -gdb_26301,CC(O)C1=CNC(=O)N1,3.86124,1.04415,0.85172,4.3265,71.22,-0.1955,0.0264,0.2219,1314.4373,0.136486,-455.205572,-455.19671,-455.195765,-455.239317,33.062,-1677.1106738321,-1686.6582232671,-1696.140511766,-1561.5297911221 -gdb_26302,CC(O)C1=CNC(=O)O1,3.45904,1.06388,0.97286,3.7765,67.52,-0.2204,0.0168,0.2372,1238.4477,0.123794,-475.077494,-475.068804,-475.067859,-475.111276,31.778,-1609.0115146251,-1617.778442864,-1626.667735358,-1500.191413881 -gdb_26303,CC(O)C1=COC(=N)N1,3.90152,1.05295,0.86055,3.7958,72.31,-0.1951,0.0177,0.2128,1313.1389,0.135763,-455.167546,-455.158737,-455.157793,-455.201246,32.969,-1653.2490165981,-1662.82982401,-1672.3127400181,-1537.639895983 -gdb_26304,CC(O)C1=COC(=N)O1,3.51366,1.06777,0.98083,2.8143,68.3,-0.225,0.0102,0.2352,1238.2715,0.123314,-475.038324,-475.029782,-475.028837,-475.071969,31.403,-1584.4319870951,-1593.2917866661,-1602.1810791601,-1475.525917618 -gdb_26305,CC(O)C1=COC(=O)N1,3.93532,1.04997,0.85866,4.8494,66.86,-0.2194,0.0119,0.2314,1291.0877,0.124066,-475.076583,-475.068051,-475.067107,-475.110122,31.541,-1608.4398539261,-1617.3059285871,-1626.1958485901,-1499.467268495 -gdb_26306,CC(O)C1=COC(=O)O1,3.55205,1.06175,0.97855,3.7197,63.27,-0.2486,0.0023,0.251,1219.0788,0.111481,-494.946825,-494.938505,-494.937561,-494.980335,30.141,-1539.2864795991,-1547.3970334241,-1555.6939574221,-1437.03326054 -gdb_26307,CN(C)C1=CNC(=N)O1,3.56926,1.07312,0.99036,3.1637,77.33,-0.1886,0.0326,0.2212,1269.179,0.147048,-435.275941,-435.266563,-435.265619,-435.310678,33.743,-1708.996916158,-1719.1092236931,-1729.185135706,-1587.300958243 -gdb_26308,CN(C)c1c[nH]c(=O)[nH]1,3.98337,1.06021,0.88078,4.5399,75.96,-0.1766,0.0544,0.231,1311.1401,0.148148,-435.310411,-435.301222,-435.300277,-435.344301,33.807,-1730.627151388,-1740.858058124,-1750.933342628,-1608.39969335 -gdb_26309,CN(C)c1c[nH]c(=O)o1,3.90661,1.12449,0.89824,5.0514,72.85,-0.1852,0.046,0.2312,1267.7267,0.135603,-455.187134,-455.178108,-455.177164,-455.221022,32.545,-1665.54066289,-1674.9853008491,-1684.468216857,-1550.049513967 -gdb_26310,CN(C)C1=COC(=N)O1,3.6637,1.07613,1.00087,3.5983,72.86,-0.2177,0.0188,0.2365,1246.547,0.135056,-455.146386,-455.137582,-455.136637,-455.180508,31.844,-1639.9709261581,-1649.554871115,-1659.037159614,-1524.626614341 -gdb_26311,CN(C)c1coc(=O)[nH]1,4.05667,1.07068,0.88472,5.8444,71.71,-0.1973,0.0407,0.238,1288.4039,0.135892,-455.182487,-455.173677,-455.172732,-455.216089,32.215,-1662.624628567,-1672.20480847,-1681.687096969,-1546.95401207 -gdb_26312,CN(C)c1coc(=O)o1,3.98475,1.12987,0.90443,5.6958,68.54,-0.2079,0.0343,0.2423,1246.1673,0.123507,-475.058065,-475.049509,-475.048564,-475.091553,30.774,-1596.8196422641,-1605.670656709,-1614.5599492031,-1487.815053874 -gdb_26313,Cc1cc(c[nH]1)C(C)C,3.78148,0.95325,0.81608,1.8294,90.81,-0.1905,0.051,0.2415,1504.4244,0.194066,-367.267454,-367.257488,-367.256544,-367.30255,37.176,-2137.212822812,-2150.5122485581,-2162.960144591,-1989.8724545941 -gdb_26314,Cc1[nH]cc(n1)C(C)C,3.69802,1.01742,0.84954,3.195,86.42,-0.2071,0.0386,0.2457,1436.9607,0.182622,-383.333188,-383.323425,-383.322481,-383.368246,35.913,-2029.857328074,-2042.3949578941,-2054.249857922,-1888.8704884811 -gdb_26315,CC(C)c1cc([nH]c1)N,3.82911,0.9581,0.8185,1.6594,86.63,-0.1799,0.0575,0.2374,1465.0208,0.183179,-383.311873,-383.302045,-383.301101,-383.346729,36.91,-2016.481973739,-2028.9788154741,-2040.833715502,-1875.368377328 -gdb_26316,CC(C)c1cc([nH]c1)O,3.86406,0.95974,0.81917,0.982,81.96,-0.1792,0.0647,0.2439,1434.8206,0.17053,-403.190677,-403.181065,-403.180121,-403.225123,36.248,-1952.70133147,-1964.4451624051,-1975.707066428,-1818.0680205021 -gdb_26317,CC(C)c1c[nH]c(n1)O,3.77935,1.02769,0.85632,1.8781,77.78,-0.199,0.0543,0.2533,1367.2355,0.159783,-419.263522,-419.254419,-419.253475,-419.297378,34.422,-1849.8080532311,-1860.9821059941,-1871.651014012,-1721.18188592 -gdb_26318,Cc1cc(co1)C(C)C,3.87872,0.96038,0.82107,0.6765,86.43,-0.2075,0.0278,0.2353,1479.2895,0.181675,-387.13848,-387.12885,-387.127906,-387.173203,35.681,-2068.5514155411,-2081.1731315671,-2093.028031595,-1927.7145505991 -gdb_26319,Cc1nc(co1)C(C)C,3.8068,1.01824,0.85468,0.9065,82.03,-0.2275,0.0137,0.2412,1415.0652,0.170223,-403.205034,-403.195554,-403.19461,-403.239702,34.539,-1961.7104781831,-1973.5371403061,-1984.799044329,-1827.2164742131 -gdb_26320,CC(C)c1cc(oc1)N,3.9332,0.9688,0.8264,1.582,82.84,-0.1815,0.0434,0.2249,1435.6122,0.170717,-403.184892,-403.175396,-403.174452,-403.219249,35.687,-1949.0711919051,-1960.887813884,-1972.149717907,-1814.382032636 -gdb_26321,CC(C)c1coc(n1)N,3.86007,1.03061,0.86237,1.5856,78.36,-0.203,0.0342,0.2372,1370.3356,0.159666,-419.25635,-419.247218,-419.246274,-419.290221,34.339,-1845.3075586831,-1856.463413685,-1867.1323217031,-1716.690804007 -gdb_26322,CC(C)c1coc(n1)O,3.91043,1.02814,0.86199,2.3928,73.72,-0.2205,0.0263,0.2468,1346.7358,0.147182,-439.130752,-439.121874,-439.12093,-439.164473,33.052,-1778.7646217961,-1789.19131134,-1799.267223353,-1656.791304903 -gdb_26323,CC([NH3+])C1=COC([O-])=C1,3.90179,0.98668,0.82949,4.9625,74.1,-0.2375,-0.0092,0.2283,1370.5207,0.147545,-439.126457,-439.117669,-439.116724,-439.160205,32.861,-1776.0694706411,-1786.5526359951,-1796.627920499,-1654.1130964911 -gdb_26324,CC([NH3+])C1=COC([O-])=N1,3.55173,1.03743,0.94389,6.0914,70.79,-0.2116,0.0244,0.236,1277.7181,0.136919,-455.196624,-455.187997,-455.187053,-455.230156,32.174,-1671.4957233001,-1681.1907373501,-1690.6736533581,-1555.7811811731 -gdb_26325,CC(O)C1=CNC(C)=C1,3.80181,0.98039,0.80583,2.8472,83.46,-0.1958,0.044,0.2398,1448.6491,0.170697,-403.193606,-403.183973,-403.183029,-403.228335,35.834,-1954.539305331,-1966.269958577,-1977.5318626,-1820.08357941 -gdb_26326,CC(O)C1=CNC(C)=N1,3.36616,1.03986,0.92852,4.7969,79,-0.2177,0.027,0.2446,1343.0185,0.15938,-419.260088,-419.25063,-419.249686,-419.295267,34.42,-1847.653187325,-1858.604474393,-1869.273382411,-1719.857214421 -gdb_26327,CC(O)C1=CNC(N)=C1,3.86029,0.9836,0.809,2.723,79.36,-0.1848,0.0503,0.2351,1409.6378,0.15985,-419.238044,-419.228565,-419.227621,-419.272431,35.557,-1833.820378929,-1844.758488308,-1855.427396326,-1705.5274188971 -gdb_26328,CC(O)C1=CNC(O)=C1,3.90544,0.984,0.8095,2.3963,74.78,-0.1847,0.0563,0.241,1380.252,0.147177,-439.116703,-439.107432,-439.106487,-439.150731,34.891,-1769.948747855,-1780.128826362,-1790.204110866,-1648.168076225 -gdb_26329,CC(O)C1=CNC(O)=N1,3.46029,1.03946,0.94138,3.3922,70.54,-0.2097,0.0429,0.2526,1278.0455,0.1365,-455.189798,-455.181001,-455.180057,-455.22351,33.004,-1667.2123468661,-1676.8006843861,-1686.283600394,-1551.610756359 -gdb_26330,CC(O)C1=COC(C)=C1,3.94527,0.97773,0.81287,1.8084,79.09,-0.2125,0.0214,0.2339,1426.3021,0.158187,-423.06355,-423.05421,-423.053266,-423.098001,34.413,-1885.1989333221,-1896.224893961,-1906.893801979,-1757.306324032 -gdb_26331,CC(O)C1=COC(C)=N1,3.4847,1.02626,0.93723,2.3404,74.72,-0.2379,0.0027,0.2406,1324.7996,0.146866,-439.130421,-439.121231,-439.120286,-439.164995,33.152,-1778.5569163171,-1788.7878230531,-1798.863107557,-1657.118864601 -gdb_26332,CC(O)C1=COC(N)=C1,4.00754,0.98588,0.81852,2.2821,75.56,-0.1864,0.0365,0.2229,1382.6971,0.147244,-439.110111,-439.100925,-439.099981,-439.144144,34.409,-1765.8122085271,-1776.0456252991,-1786.121537312,-1644.0346744421 -gdb_26333,CC(O)C1=COC(N)=N1,3.55329,1.03674,0.94723,2.8354,71.11,-0.2128,0.0234,0.2362,1281.6558,0.136351,-455.181977,-455.17316,-455.172216,-455.215651,32.958,-1662.3045989771,-1671.8803863171,-1681.363302325,-1546.679163128 -gdb_26334,Cc1cc(c[nH]1)N(C)C,3.90783,1.01311,0.82833,1.4495,88.81,-0.1643,0.0546,0.2189,1443.9255,0.182304,-383.298623,-383.288644,-383.2877,-383.33374,36.59,-2008.167479489,-2020.569567365,-2032.424467393,-1867.217662927 -gdb_26335,Cc1[nH]cc(n1)N(C)C,3.80551,1.0836,0.86456,2.6973,84.92,-0.169,0.0421,0.2111,1377.8162,0.170817,-399.368095,-399.358204,-399.35726,-399.403832,35.376,-1903.157613393,-1914.725741808,-1925.987645831,-1768.9742263781 -gdb_26336,CN(C)c1cc([nH]c1)N,3.9689,1.01586,0.83241,1.4507,84.62,-0.1605,0.0605,0.221,1404.8952,0.17152,-399.343088,-399.333297,-399.332353,-399.377739,36.283,-1887.46549583,-1899.0963751451,-1910.358279168,-1752.600634041 -gdb_26337,CN(C)c1cc([nH]c1)O,4.00903,1.01731,0.83278,0.6275,79.84,-0.1612,0.0708,0.232,1375.7437,0.158775,-419.221974,-419.212318,-419.211374,-419.25633,35.708,-1823.736309299,-1834.563349585,-1845.232257603,-1695.423896488 -gdb_26338,CN(C)c1c[nH]c(n1)O,3.89804,1.09421,0.87233,1.414,76.08,-0.1678,0.0632,0.231,1309.0374,0.148036,-435.298221,-435.289042,-435.288098,-435.331958,33.942,-1722.977816678,-1733.214998504,-1743.290910517,-1600.654349763 -gdb_26339,Cc1cc(co1)N(C)C,4.01841,1.01642,0.8341,1.1752,84.52,-0.1807,0.0329,0.2136,1420.5478,0.170104,-403.170237,-403.160661,-403.159717,-403.204804,34.968,-1939.87504751,-1951.6414687691,-1962.903372792,-1805.317665131 -gdb_26340,Cc1nc(co1)N(C)C,3.92404,1.0822,0.86938,0.8186,80.55,-0.1862,0.0188,0.205,1357.1782,0.158583,-419.24022,-419.230703,-419.229759,-419.274867,33.916,-1835.1858385131,-1846.10010255,-1856.769010568,-1707.056030821 -gdb_26341,CN(C)c1cc(oc1)N,4.08368,1.0251,0.83899,1.8566,80.82,-0.1678,0.0505,0.2184,1378.0439,0.159157,-419.216948,-419.207505,-419.206561,-419.251097,35.017,-1820.582449065,-1831.5431487681,-1842.212056786,-1692.140141891 -gdb_26342,CN(C)c1coc(n1)N,3.98777,1.09491,0.87684,1.4771,76.75,-0.1755,0.0424,0.218,1313.738,0.148062,-435.29178,-435.282632,-435.281688,-435.325484,33.748,-1718.9360312091,-1729.192665814,-1739.268577827,-1596.591856497 -gdb_26343,CN(C)c1coc(n1)O,4.03895,1.09251,0.87645,2.0589,72.18,-0.1855,0.0366,0.2221,1290.7446,0.135621,-455.166652,-455.157756,-455.156812,-455.200214,32.462,-1652.6880235521,-1662.214237681,-1671.697153689,-1536.992306695 -gdb_26344,Cc1c[nH]cc1C(C)C,2.38142,1.33465,0.97905,1.6227,89.04,-0.1954,0.0541,0.2494,1310.4101,0.194163,-367.264658,-367.254769,-367.253825,-367.29941,37.215,-2135.458307648,-2148.8060515871,-2161.25394762,-1987.9020763341 -gdb_26345,CC(C)c1c[nH]cc1N,2.44216,1.33819,0.98672,1.7976,85.67,-0.1754,0.0569,0.2322,1279.8479,0.183126,-383.308365,-383.298506,-383.297562,-383.342891,37.261,-2014.280672167,-2026.758061123,-2038.612961151,-1872.9599977861 -gdb_26346,CC(C)c1c[nH]cc1O,2.46928,1.36876,0.98035,1.7459,81.53,-0.1862,0.0517,0.2379,1254.4335,0.170543,-403.186725,-403.177069,-403.176124,-403.221009,36.294,-1950.2214159021,-1961.9376364411,-1973.198912955,-1815.486448476 -gdb_26347,Cc1cocc1C(C)C,2.39255,1.34301,0.9753,1.0531,84.4,-0.2132,0.0285,0.2417,1293.3165,0.181863,-387.133561,-387.123988,-387.123043,-387.168093,35.653,-2065.46469877,-2078.1221828091,-2089.976455328,-1924.5079796091 -gdb_26348,CC(C)c1cocc1N,2.45363,1.3789,0.97717,1.7852,81.13,-0.1937,0.033,0.2267,1256.6625,0.171247,-403.178013,-403.168719,-403.167775,-403.211797,35.379,-1944.7545574941,-1956.6979362911,-1967.959840314,-1809.705835568 -gdb_26349,CC([NH3+])C1=COC=C1[O-],2.55509,1.47116,0.96944,3.794,74.32,-0.1958,0.0248,0.2206,1193.7936,0.148949,-439.107972,-439.099585,-439.098641,-439.140853,32.549,-1764.4699667761,-1775.2047632391,-1785.2806752521,-1641.9695423231 -gdb_26350,CC(O)C1=CNC=C1C,2.4225,1.39958,0.94885,2.4055,81.8,-0.2001,0.0501,0.2502,1263.124,0.170897,-403.189215,-403.179714,-403.17877,-403.22352,35.848,-1951.783913312,-1963.597397746,-1974.859301769,-1817.062123575 -gdb_26351,CC(O)C1=CNC=C1N,2.47891,1.41079,0.96275,2.4714,78.38,-0.1819,0.053,0.2349,1227.4354,0.159939,-419.233721,-419.224304,-419.22336,-419.267574,35.798,-1831.107657522,-1842.0846724591,-1852.753580477,-1702.479607684 -gdb_26352,CC(O)C1=CNC=C1O,2.50553,1.44449,0.94435,1.8943,74.7,-0.193,0.0416,0.2347,1209.5623,0.147412,-439.11021,-439.101009,-439.100064,-439.144295,34.724,-1765.874331918,-1776.098336055,-1786.173620559,-1644.129428301 -gdb_26353,CC(O)C1=COC=C1C,2.43413,1.39772,0.94911,1.7129,77.23,-0.2179,0.0243,0.2422,1246.931,0.158492,-423.057488,-423.048268,-423.047324,-423.091671,34.336,-1881.394973764,-1892.496235483,-1903.165143501,-1753.3341920621 -gdb_26354,CC(O)C1=COC=C1N,2.49415,1.40839,0.96461,1.7885,73.92,-0.2,0.0284,0.2285,1210.1601,0.147686,-439.102238,-439.093198,-439.092253,-439.135866,34.129,-1760.8718301701,-1771.196863256,-1781.27214776,-1638.84015494 -gdb_26355,CC(O)C1=COC=C1O,2.51876,1.41081,0.96392,1.2447,69.93,-0.2137,0.021,0.2347,1190.2513,0.134942,-458.977819,-458.968893,-458.967949,-459.011479,33.222,-1695.0687263941,-1704.576742762,-1714.05965877,-1579.7946955851 -gdb_26356,Cc1c[nH]cc1N(C)C,2.46537,1.44139,0.99879,1.6482,86.9,-0.1765,0.0549,0.2314,1252.1583,0.182665,-383.294797,-383.285116,-383.284172,-383.32896,36.319,-2005.766630055,-2018.3557156131,-2030.210615641,-1864.218169907 -gdb_26357,CN(C)c1c[nH]cc1N,2.53872,1.44866,1.01788,1.6079,83.34,-0.1717,0.0587,0.2304,1214.6276,0.171924,-399.340243,-399.330715,-399.32977,-399.374092,36.144,-1885.680232725,-1897.476146907,-1908.737423421,-1750.312108718 -gdb_26358,CN(C)c1c[nH]cc1O,2.58142,1.34446,1.07377,2.5812,78.83,-0.1852,0.0468,0.232,1195.7954,0.159546,-419.21877,-419.209518,-419.208573,-419.253302,34.633,-1821.725770463,-1832.806324385,-1843.474604894,-1693.523799236 -gdb_26359,Cc1cocc1N(C)C,2.47416,1.45462,0.98909,1.2897,82.38,-0.1918,0.0313,0.2231,1237.6061,0.170605,-403.16378,-403.154488,-403.153544,-403.197687,34.629,-1935.823221897,-1947.7678557121,-1959.029759735,-1800.851683578 -gdb_26360,CN(C)c1cocc1N,2.5497,1.46007,1.0112,1.5598,78.91,-0.1915,0.0364,0.2278,1198.7038,0.160022,-419.209581,-419.200568,-419.199624,-419.243005,34.248,-1815.9595902621,-1827.190118835,-1837.859026853,-1687.062339063 -gdb_26361,Cc1ccn(c1)C(C)C,3.81503,0.9308,0.89937,1.9796,90.4,-0.1938,0.0539,0.2477,1460.8405,0.193878,-367.262662,-367.252804,-367.25186,-367.297883,36.688,-2134.205799684,-2147.5729964021,-2160.020892435,-1986.943870091 -gdb_26362,CC(C)n1ccc(c1)N,3.87922,0.93361,0.90163,1.9574,86.79,-0.1695,0.0558,0.2253,1421.8359,0.182966,-383.305716,-383.295987,-383.295043,-383.340876,36.628,-2012.6184008261,-2025.1773659521,-2037.03226598,-1871.695567151 -gdb_26363,CC(C)n1ccc(c1)O,3.90481,0.93369,0.90201,1.8757,82.21,-0.181,0.0507,0.2318,1394.2995,0.170434,-403.18375,-403.174251,-403.173307,-403.21863,35.676,-1948.354576627,-1960.1693160791,-1971.431220102,-1813.9936045651 -gdb_26364,Cc1cn(cn1)C(C)C,3.98322,0.93577,0.91174,3.7973,85.72,-0.2084,0.0402,0.2487,1429.7101,0.182569,-383.325065,-383.315336,-383.314392,-383.361411,35.367,-2024.760072467,-2037.319037593,-2049.173937621,-1884.581464466 -gdb_26365,CC(C)n1cc(nc1)N,4.02053,0.98264,0.88805,3.3696,82.33,-0.1797,0.0404,0.2201,1384.1403,0.172073,-399.372069,-399.36269,-399.361746,-399.406563,35.111,-1905.651334159,-1917.540747182,-1928.802651205,-1770.687953457 -gdb_26366,CC(C)n1cc(nc1)O,4.05201,0.98713,0.88662,3.3705,77.8,-0.1942,0.0338,0.228,1355.9876,0.159786,-419.253283,-419.244249,-419.243304,-419.287799,33.817,-1843.38298858,-1854.6003394641,-1865.268619973,-1715.170977209 -gdb_26367,Cc1cccn1C(C)C,2.41744,1.35226,1.07708,2.1367,89.4,-0.1895,0.0499,0.2394,1258.6974,0.19415,-367.262796,-367.253131,-367.252187,-367.297535,36.482,-2134.28988589,-2147.778191845,-2160.226087878,-1986.725496959 -gdb_26368,CC(C)n1cccc1N,2.46691,1.35942,1.08579,1.5505,85.6,-0.1854,0.0552,0.2407,1229.9209,0.183084,-383.308779,-383.29906,-383.298116,-383.343783,36.269,-2014.5404608931,-2027.1057011091,-2038.960601137,-1873.519735814 -gdb_26369,CC(C)n1cccc1O,2.51804,1.35934,1.09385,1.2507,81.44,-0.1772,0.0635,0.2408,1206.4396,0.170461,-403.187567,-403.178045,-403.1771,-403.222261,35.639,-1950.74977848,-1962.5500852251,-1973.811361739,-1816.272089744 -gdb_26370,Cc1nccn1C(C)C,2.50142,1.34303,1.08751,3.8994,84.66,-0.2089,0.0382,0.247,1232.9874,0.182888,-383.325956,-383.31647,-383.315526,-383.360507,35.197,-2025.3191829861,-2038.030632799,-2049.885532827,-1884.01419633 -gdb_26371,CC(C)n1ccnc1O,2.61777,1.34659,1.10377,2.6333,76.79,-0.1989,0.0526,0.2516,1182.1336,0.159893,-419.257797,-419.248782,-419.247838,-419.291956,33.737,-1846.215564206,-1857.4448377611,-1868.113745779,-1717.7795321221 -gdb_26372,Cc1cncn1C(C)C,2.43692,1.35451,1.08269,4.1878,84.58,-0.2082,0.0368,0.245,1236.9234,0.183055,-383.323213,-383.313732,-383.312788,-383.358003,35.06,-2023.597925799,-2036.3125131571,-2048.167413185,-1882.442913794 -gdb_26373,CC(C)n1cncc1O,2.53831,1.36204,1.09975,3.3596,76.93,-0.1961,0.0471,0.2432,1184.2989,0.159406,-419.246268,-419.236982,-419.236038,-419.281053,34.105,-1838.981012945,-1850.040231561,-1860.709139579,-1710.937801495 -gdb_26374,CC(C)n1cc[nH]c1=O,2.64527,1.33769,1.10267,3.391,77.11,-0.1887,0.0421,0.2308,1183.1676,0.159725,-419.275402,-419.26631,-419.265366,-419.309578,33.917,-1857.262860151,-1868.443815513,-1879.112723531,-1728.83749572 -gdb_26375,CC(C)N1C=COC1=N,2.68041,1.32626,1.10113,3.082,78.31,-0.1865,0.0313,0.2179,1186.122,0.159047,-419.236867,-419.227821,-419.226876,-419.27157,33.723,-1833.0818008361,-1844.2916216121,-1854.959902121,-1704.987133648 -gdb_26376,CC(C)n1ccoc1=O,2.82673,1.37975,1.16286,4.4474,72.74,-0.2119,0.0251,0.237,1123.1938,0.147547,-439.145888,-439.13726,-439.136316,-439.179348,32.257,-1788.2625980201,-1798.8461648141,-1808.922076827,-1666.125501278 -gdb_26377,CC(C)N=c1[nH]cco1,4.1786,0.93934,0.87107,3.1792,81.06,-0.1877,0.0304,0.2181,1404.9276,0.158383,-419.23146,-419.222056,-419.221111,-419.266663,34.303,-1829.688859673,-1840.674032227,-1851.342312736,-1701.907946985 -gdb_26378,CC(C)N=c1occo1,4.1734,0.91492,0.89566,3.0255,76.84,-0.2152,0.0164,0.2316,1390.8902,0.146363,-439.101903,-439.092989,-439.092045,-439.137203,32.449,-1760.661614655,-1771.065713875,-1781.141625888,-1639.679134473 -gdb_26379,CC(C)Cc1ccc[nH]1,3.92573,0.90181,0.82201,1.7172,89.58,-0.1935,0.048,0.2414,1498.9844,0.194984,-367.263212,-367.253718,-367.252774,-367.2982,35.915,-2134.5509296341,-2148.1465396281,-2160.594435661,-1987.1427904441 -gdb_26380,CC(C)Cc1ccco1,3.98993,0.93017,0.82385,0.4952,85.79,-0.2121,0.0223,0.2344,1467.9129,0.182457,-387.133269,-387.124033,-387.123089,-387.168149,34.51,-2065.281466142,-2078.1504207141,-2090.005320742,-1924.5431201131 -gdb_26381,CC(C)Cc1cnc[nH]1,4.04218,0.90265,0.8134,3.7011,85.05,-0.2135,0.034,0.2476,1478.9646,0.183802,-383.322454,-383.313198,-383.312254,-383.357197,34.456,-2023.1216464681,-2035.9774233511,-2047.832323379,-1881.9371415401 -gdb_26382,CC(C)Cc1cnco1,4.04544,0.89677,0.85958,2.1026,81.18,-0.2351,0.0059,0.241,1438.4167,0.171205,-403.194848,-403.185793,-403.184849,-403.22947,33.179,-1955.318671509,-1967.4120249571,-1978.67392898,-1820.7958021251 -gdb_26383,CC(C)Cc1[nH]ccn1,4.00248,0.89782,0.86933,3.1943,85.05,-0.2136,0.0374,0.251,1452.7035,0.183555,-383.325626,-383.31627,-383.315326,-383.36119,34.604,-2025.112105016,-2037.905130999,-2049.760031027,-1884.4427849771 -gdb_26384,CC(C)Cc1ncco1,3.99786,0.92566,0.8819,1.4186,81.07,-0.2357,0.0077,0.2434,1415.7594,0.171044,-403.196567,-403.18746,-403.186516,-403.231515,33.305,-1956.3973594801,-1968.45808246,-1979.719986483,-1822.0790580301 -gdb_26385,CC(C)Nc1ccc[nH]1,4.14698,0.91175,0.81864,2.2071,86.87,-0.1663,0.0612,0.2274,1478.3684,0.183319,-383.304401,-383.294954,-383.29401,-383.338757,36.018,-2011.793226491,-2024.5291491551,-2036.384049183,-1870.36587558 -gdb_26386,CC(C)Nc1ccco1,4.1173,0.92382,0.89868,1.4709,83.44,-0.1784,0.0398,0.2181,1408.057,0.170814,-403.178034,-403.168805,-403.167861,-403.213001,34.479,-1944.7677351831,-1956.7519020651,-1968.013806088,-1810.4613564041 -gdb_26387,CC(C)Nc1cnco1,4.2298,0.91271,0.89983,3.1271,79.17,-0.1971,0.0211,0.2182,1388.2682,0.159595,-419.238277,-419.229255,-419.228311,-419.273181,33.087,-1833.966588526,-1845.1914695181,-1855.860377536,-1705.9980506471 -gdb_26388,CC(C)Nc1ncco1,4.26833,0.9446,0.86622,1.728,78.86,-0.1977,0.0336,0.2313,1398.1778,0.159628,-419.247652,-419.238652,-419.237708,-419.281853,33.341,-1839.849485401,-1851.088171591,-1861.757079609,-1711.439808695 -gdb_26389,CC(C)Oc1ccc[nH]1,4.01408,0.98159,0.86205,2.1419,82.63,-0.1923,0.0522,0.2445,1402.3764,0.170553,-403.18377,-403.17451,-403.173566,-403.218588,34.705,-1948.367126807,-1960.33184091,-1971.593744933,-1813.967249187 -gdb_26390,CC(C)Oc1ccco1,4.12652,0.96044,0.93574,1.2643,78.96,-0.2002,0.0299,0.2302,1354.1213,0.158129,-423.056403,-423.047371,-423.046426,-423.091453,33.282,-1880.7141264991,-1891.93335991,-1902.601640419,-1753.1973951 -gdb_26391,CC(C)Oc1cnc[nH]1,4.12424,0.97919,0.86237,3.9301,78.26,-0.2124,0.037,0.2494,1378.6239,0.159351,-419.241831,-419.232801,-419.231857,-419.276592,33.219,-1836.1967555121,-1847.416616432,-1858.08552445,-1708.138483846 -gdb_26392,CC(C)Oc1cnco1,4.2249,0.96294,0.92411,2.9197,74.72,-0.2229,0.0112,0.2341,1334.9107,0.146907,-439.115616,-439.106801,-439.105857,-439.150352,31.913,-1769.2666455721,-1779.732868183,-1789.808780196,-1647.930250314 -gdb_26393,CC(C)Oc1[nH]ccn1,4.2533,0.98624,0.88543,2.1263,78.21,-0.1978,0.0539,0.2516,1366.9891,0.159672,-419.254649,-419.245661,-419.244717,-419.288748,33.408,-1844.240165874,-1855.486382172,-1866.15529019,-1715.76648325 -gdb_26394,CC(C)Oc1ncco1,4.30506,0.99882,0.89726,0.5099,74.34,-0.2182,0.027,0.2452,1338.8902,0.147337,-439.124923,-439.116241,-439.115297,-439.158817,31.854,-1775.1068718351,-1785.656553143,-1795.732465156,-1653.242113999 -gdb_26395,CC(O)CC1=CC=CN1,4.25817,0.94529,0.80402,2.5239,82.69,-0.1893,0.0493,0.2386,1443.6337,0.171986,-403.193453,-403.184544,-403.1836,-403.227171,34.198,-1954.443296454,-1966.6282662161,-1977.890170239,-1819.353158934 -gdb_26396,CC(O)CC1=CC=CO1,4.31808,0.91977,0.78716,1.7473,78.69,-0.2071,0.0288,0.2359,1453.6016,0.158843,-423.058386,-423.04938,-423.048436,-423.09321,33.324,-1881.9584768461,-1893.1940254911,-1903.862933509,-1754.2999284131 -gdb_26397,CC(O)CC1=CN=CN1,4.41485,0.94274,0.80851,4.9335,78.21,-0.208,0.0422,0.2502,1415.5695,0.160691,-419.253456,-419.244675,-419.243731,-419.287204,32.919,-1843.4915476371,-1854.8676582981,-1865.536566316,-1714.7976093541 -gdb_26398,CC(O)CC1=CN=CO1,4.46778,0.91904,0.78911,3.3068,73.8,-0.2321,0.0094,0.2416,1426.2616,0.147737,-439.11924,-439.110512,-439.109568,-439.153379,31.924,-1771.5407381881,-1782.0615540821,-1792.137466095,-1649.8297200571 -gdb_26399,CC(O)CC1=NC=CN1,4.34746,0.96647,0.82068,3.4311,78.04,-0.2088,0.039,0.2478,1401.4953,0.160673,-419.255947,-419.247253,-419.246309,-419.28953,32.875,-1845.054672556,-1856.4853765,-1867.154284518,-1716.2571952881 -gdb_26400,CC(O)CC1=NC=CO1,4.23557,0.93404,0.91224,1.3018,74.01,-0.236,0.0074,0.2434,1351.66,0.147408,-439.121689,-439.112798,-439.111854,-439.156434,32.149,-1773.077507729,-1783.496039656,-1793.571951669,-1651.7467600521 -gdb_26401,CN(C)Cc1[nH]ccn1,4.22584,0.94073,0.90741,3.286,82.29,-0.2131,0.0343,0.2475,1382.0905,0.172555,-399.35646,-399.347535,-399.346591,-399.390484,33.147,-1895.856546178,-1908.030848287,-1919.29275231,-1760.598236246 -gdb_26402,CN(C)Cc1ncco1,4.20156,0.96025,0.9049,0.9625,78.52,-0.2176,0.0019,0.2195,1362.9732,0.159591,-419.222662,-419.213765,-419.212821,-419.2576,32.045,-1824.168035491,-1835.4713551081,-1846.140263126,-1696.2208329181 -gdb_26403,CC(C)Cc1cc[nH]c1,3.92383,0.88122,0.8048,1.9552,89.05,-0.1988,0.0476,0.2463,1519.9132,0.194949,-367.260931,-367.251434,-367.25049,-367.295761,36.012,-2133.1195816051,-2146.7133090721,-2159.161205105,-1985.6122959931 -gdb_26404,CC(C)Cc1c[nH]cn1,4.00465,0.91511,0.80943,3.4982,85.22,-0.2164,0.0342,0.2506,1480.6695,0.183707,-383.323085,-383.313837,-383.312893,-383.357795,34.593,-2023.5176046471,-2036.3784016021,-2048.23330163,-1882.3123919221 -gdb_26405,CC(C)Cc1ccoc1,3.98794,0.88211,0.79716,0.7089,84.58,-0.2179,0.021,0.2389,1503.6279,0.182477,-387.128681,-387.119429,-387.118485,-387.163578,34.531,-2062.40245485,-2075.2613692781,-2087.116269306,-1921.674776474 -gdb_26406,CC(C)Cc1cocn1,4.05449,0.8813,0.84815,1.1121,80.49,-0.239,0.0061,0.245,1452.0679,0.171169,-403.193257,-403.18421,-403.183266,-403.227845,33.254,-1954.3203046901,-1966.4186782101,-1977.680582233,-1819.7761000001 -gdb_26407,CC(C)Nc1cc[nH]c1,4.15005,0.89618,0.82237,1.3251,86.46,-0.1671,0.0558,0.223,1480.9205,0.183161,-383.302819,-383.293308,-383.292364,-383.337277,36.251,-2010.800507253,-2023.4962693411,-2035.351169369,-1869.43716226 -gdb_26408,CC(C)Nc1c[nH]cn1,4.22573,0.90904,0.84449,2.7292,82.49,-0.1761,0.0407,0.2168,1440.2842,0.172027,-399.369318,-399.360092,-399.359148,-399.403661,34.679,-1903.9250569001,-1915.9104788001,-1927.172382823,-1768.866922339 -gdb_26409,CC(C)Nc1ccoc1,4.20556,0.89618,0.81901,1.7166,82.07,-0.1858,0.0306,0.2164,1463.5622,0.170917,-403.171808,-403.162681,-403.161737,-403.205903,34.58,-1940.860864149,-1952.9090369491,-1964.170940972,-1806.007297522 -gdb_26410,CC(C)Nc1cocn1,4.2874,0.90761,0.83781,1.6354,78.1,-0.1949,0.0136,0.2085,1425.8186,0.159632,-419.239114,-419.230159,-419.229215,-419.27324,33.266,-1834.491813559,-1845.7587376541,-1856.427645672,-1706.035073678 -gdb_26411,CC(C)Oc1cc[nH]c1,4.17724,0.94014,0.84485,2.3107,82.32,-0.1855,0.0511,0.2366,1428.078,0.170733,-403.181408,-403.172149,-403.171205,-403.215577,34.987,-1946.884950549,-1958.850292161,-1970.112196184,-1812.077819588 -gdb_26412,CC(C)Oc1c[nH]cn1,4.27418,0.97131,0.87757,2.5028,78.83,-0.1925,0.0337,0.2262,1374.3468,0.15958,-419.248824,-419.239825,-419.238881,-419.283156,33.428,-1840.5849259491,-1851.824239648,-1862.493147666,-1712.2574529221 -gdb_26413,CC(C)Oc1ccoc1,4.22775,0.94061,0.84542,1.1432,77.97,-0.2052,0.0254,0.2306,1407.8516,0.158488,-423.049536,-423.040662,-423.039717,-423.083435,33.258,-1876.4050221961,-1887.723402029,-1898.391682538,-1748.166027938 -gdb_26414,CC(C)Oc1cocn1,4.33999,0.96454,0.87802,0.3457,74.53,-0.2133,0.0049,0.2181,1356.3805,0.1471,-439.116587,-439.107819,-439.106874,-439.150959,32.004,-1769.8759568111,-1780.371672345,-1790.446956849,-1648.311148277 -gdb_26415,CC(O)CC1=CNC=C1,4.2016,0.89736,0.77322,2.0634,82.06,-0.1972,0.0527,0.2498,1489.6945,0.171425,-403.186967,-403.177746,-403.176802,-403.221495,34.819,-1950.37327308,-1962.362460034,-1973.624364057,-1815.79141785 -gdb_26416,CC(O)CC1=CNC=N1,4.34146,0.92323,0.79138,2.9591,77.9,-0.2097,0.04,0.2497,1443.2905,0.160141,-419.249584,-419.240594,-419.239649,-419.284093,33.383,-1841.0618327891,-1852.306794069,-1862.975074578,-1712.8454288551 -gdb_26417,CC(O)CC1=COC=C1,4.28579,0.90077,0.78137,1.974,77.73,-0.2138,0.0283,0.2421,1460.1247,0.158985,-423.055465,-423.046494,-423.04555,-423.089766,33.35,-1880.1255230571,-1891.3830345171,-1902.051942535,-1752.138787417 -gdb_26418,CC(O)CC1=COC=N1,4.45776,0.91971,0.78898,1.2781,73.05,-0.2348,0.0094,0.2443,1424.7648,0.147725,-439.119093,-439.110402,-439.109457,-439.153131,31.969,-1771.4484943651,-1781.9925280921,-1792.067812596,-1649.674097825 -gdb_26419,CN(C)Cc1cocn1,4.35715,0.90413,0.85558,1.1433,77.54,-0.2178,0.0057,0.2235,1410.0742,0.159848,-419.220592,-419.211828,-419.210884,-419.2547,31.977,-1822.8690918611,-1834.2558701751,-1844.924778193,-1694.401056818 -gdb_26420,CC(C)Cn1cccc1,3.90155,0.9333,0.87181,2.0382,88.65,-0.1998,0.0465,0.2462,1446.7381,0.194939,-367.257073,-367.247707,-367.246763,-367.291813,35.366,-2130.698651883,-2144.374583029,-2156.822479062,-1983.134890461 -gdb_26421,CC(C)Cn1ccnc1,4.00414,0.93519,0.86121,4.018,84.01,-0.2192,0.0323,0.2514,1428.539,0.183764,-383.316432,-383.307252,-383.306308,-383.351224,33.98,-2019.3427872701,-2032.2462548371,-2044.101154865,-1878.189030283 -gdb_26422,CC(O)CN1C=CC=C1,4.15121,0.95147,0.81991,3.2676,82.12,-0.1963,0.0471,0.2433,1430.3661,0.171361,-403.180957,-403.171843,-403.170899,-403.215899,34.176,-1946.60194399,-1958.658274407,-1969.92017843,-1812.279877486 -gdb_26423,CC(O)CN1C=CN=C1,4.20296,0.9587,0.84881,5.2192,77.34,-0.2163,0.0343,0.2507,1384.8896,0.160028,-419.240623,-419.231651,-419.230706,-419.275807,32.846,-1835.4387246401,-1846.6949810821,-1857.363261591,-1707.645889281 -gdb_26424,CC(C=O)C1=CC=CN1,2.89251,1.34157,0.94685,1.8446,79.57,-0.1976,-0.0353,0.1623,1219.9892,0.148021,-401.999925,-401.99138,-401.990436,-402.034208,31.672,-1833.3453546161,-1843.981632166,-1854.057544179,-1711.980721453 -gdb_26425,CC(C=O)C1=CC=CO1,3.27142,1.07583,0.97571,2.6097,76.7,-0.222,-0.0278,0.1941,1251.9094,0.13506,-421.866752,-421.858101,-421.857156,-421.901311,30.908,-1762.0490370541,-1771.730245906,-1781.212534405,-1647.5951605081 -gdb_26426,CC(C=O)C1=CN=CN1,2.93508,1.346,0.95199,3.4403,74.77,-0.2181,-0.0433,0.1748,1193.3513,0.13675,-418.059321,-418.050984,-418.05004,-418.093216,30.313,-1722.0127078361,-1731.8903270051,-1741.373243013,-1606.781975148 -gdb_26427,CC(C=O)C1=CN=CO1,3.38514,1.06263,0.97159,2.3132,72.05,-0.2412,-0.0374,0.2038,1233.7245,0.123777,-437.926166,-437.917693,-437.916749,-437.960638,29.604,-1650.7276854361,-1659.631410637,-1668.52133064,-1542.5965895741 -gdb_26428,CC(C=O)C1=NC=CN1,3.52051,1.07277,1.03465,2.0659,75.79,-0.2264,-0.0306,0.1958,1213.7791,0.136331,-418.060511,-418.051861,-418.050917,-418.095383,30.793,-1722.7594435461,-1732.440652398,-1741.923568406,-1608.141787151 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-gdb_26433,CN(C=O)c1ccc[nH]1,4.11908,0.99902,0.9384,3.6768,77.22,-0.2167,0.0202,0.2368,1275.7597,0.137024,-418.06465,-418.055993,-418.055049,-418.099234,31.015,-1725.356703297,-1735.033519586,-1744.516435594,-1610.55832431 -gdb_26434,CN(C=O)c1ccco1,4.21319,1.06831,0.91632,3.2934,74.71,-0.2191,-0.0026,0.2165,1242.3775,0.12464,-437.934483,-437.92617,-437.925226,-437.968373,29.615,-1655.946677789,-1664.95080443,-1673.840724433,-1547.450371689 -gdb_26435,CN(C=O)c1cnc[nH]1,4.21686,1.01074,0.9291,3.7176,72.99,-0.2337,0.0075,0.2412,1251.7426,0.125766,-434.121902,-434.113485,-434.112541,-434.156221,29.601,-1612.678677221,-1621.616915417,-1630.50683542,-1504.091382316 -gdb_26436,CN(C=O)c1cnco1,4.2993,1.06517,0.91937,2.2426,70.22,-0.239,-0.0166,0.2223,1219.1069,0.113292,-453.992961,-453.984826,-453.983881,-454.026786,28.324,-1544.037977747,-1552.264620737,-1560.560917226,-1441.878257529 -gdb_26437,CN(C=O)c1[nH]ccn1,4.29823,1.11987,0.89346,5.0704,74.64,-0.2091,0.0001,0.2092,1232.6238,0.125916,-434.127287,-434.11903,-434.118086,-434.161004,29.863,-1616.057813186,-1625.096452822,-1633.986372825,-1507.092757863 -gdb_26438,CN(C=O)c1ncco1,4.24728,1.15896,0.91574,2.6984,71.16,-0.2285,-0.0199,0.2086,1195.5711,0.113498,-453.99918,-453.991112,-453.990168,-454.032572,28.494,-1547.940456218,-1556.209142311,-1564.506066309,-1445.509024603 -gdb_26439,OC(C=O)C1=CC=CN1,3.72626,1.07804,0.9956,0.6045,73.6,-0.2083,-0.0402,0.1681,1202.7674,0.124906,-437.927459,-437.919387,-437.918442,-437.961003,29.934,-1651.5390545731,-1660.694410883,-1669.583703377,-1542.825630359 -gdb_26440,OC(C=O)C1=CC=CO1,3.80465,1.07996,0.97239,1.9717,69.17,-0.2257,-0.0443,0.1814,1197.5161,0.112009,-457.792492,-457.784551,-457.783607,-457.825951,28.882,-1579.1169858651,-1587.4659931101,-1595.762917108,-1477.087787519 -gdb_26441,OC(C=O)C1=CN=CN1,3.85612,1.0675,0.98962,1.4988,68.5,-0.2289,-0.0492,0.1797,1184.6481,0.113592,-453.985059,-453.977171,-453.976227,-454.01859,28.563,-1539.0794016291,-1547.461039342,-1555.75796334,-1436.7351937651 -gdb_26442,OC(C=O)C1=CN=CO1,3.91186,1.08009,0.96651,2.3077,64.58,-0.2474,-0.0536,0.1938,1176.9153,0.100681,-473.851262,-473.843497,-473.842552,-473.884617,27.605,-1467.3915184511,-1474.961787027,-1482.665087511,-1371.674433136 -gdb_26443,OC(C=O)C1=NC=CN1,3.83372,1.1247,0.9834,1.7864,68.28,-0.2262,-0.0443,0.1819,1173.1459,0.113664,-453.989357,-453.981542,-453.980598,-454.022543,28.588,-1541.776435311,-1550.203881181,-1558.500805179,-1439.215736842 -gdb_26444,OC(C=O)C1=NC=CO1,3.90027,1.06756,1.06529,2.0034,64.6,-0.2513,-0.0527,0.1985,1146.1267,0.100607,-473.852113,-473.844306,-473.843362,-473.885756,27.664,-1467.92552861,-1475.469441808,-1483.173369801,-1372.389165887 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-gdb_26449,CN(C=N)c1c[nH]cn1,4.23049,1.10643,0.88194,4.705,80.35,-0.1888,0.0265,0.2152,1266.6564,0.138451,-414.2272,-414.218797,-414.217853,-414.260602,30.875,-1666.483181408,-1676.318757474,-1685.801673482,-1550.582896617 -gdb_26450,CN(C=N)c1ccoc1,4.27558,1.05829,0.85289,1.4645,79.83,-0.1989,0.0151,0.2139,1297.3664,0.137177,-418.027856,-418.01944,-418.018495,-418.061902,30.827,-1702.268137151,-1712.096183109,-1721.578471608,-1587.132158322 -gdb_26451,CN(C=N)c1cocn1,4.29115,1.10262,0.88211,1.8539,75.9,-0.2067,-0.0016,0.2051,1248.0421,0.125934,-434.095086,-434.086915,-434.08597,-434.128397,29.48,-1595.851395877,-1604.944001287,-1613.833293781,-1486.6315719 -gdb_26452,CN(C=O)c1cc[nH]c1,4.22273,1.05022,0.85734,5.3576,78.16,-0.1999,0.0212,0.2211,1293.1604,0.137471,-418.063319,-418.05487,-418.053926,-418.097003,31.155,-1724.521488818,-1734.328826979,-1743.811742987,-1609.158351731 -gdb_26453,CN(C=O)c1c[nH]cn1,4.28384,1.09848,0.87915,6.4929,74.43,-0.2071,0.0177,0.2247,1245.7079,0.126174,-434.128314,-434.120127,-434.119182,-434.161621,29.762,-1616.702264929,-1625.784830195,-1634.674122689,-1507.479930916 -gdb_26454,CN(C=O)c1ccoc1,4.31671,1.05263,0.85082,2.5516,74.01,-0.2172,0.0037,0.2209,1275.2102,0.124971,-437.929705,-437.921512,-437.920568,-437.963963,29.673,-1652.9484397871,-1662.027867508,-1670.917787511,-1544.683056999 -gdb_26455,CN(C=O)c1cocn1,4.34167,1.09491,0.87927,3.7172,70.11,-0.2265,-0.0097,0.2168,1227.2667,0.113624,-453.995444,-453.987486,-453.986542,-454.028595,28.399,-1545.5960825941,-1553.933794677,-1562.230718675,-1443.01342131 -gdb_26456,OC(C=O)C1=CNC=C1,3.75313,1.04082,0.95413,3.1792,72.28,-0.2118,-0.0283,0.1835,1233.3705,0.124728,-437.924715,-437.916547,-437.915603,-437.958316,30.26,-1649.8171698771,-1658.912285323,-1667.802205326,-1541.139513676 -gdb_26457,OC(C=O)C1=CNC=N1,3.84228,1.08456,0.95596,3.9183,67.75,-0.2276,-0.0303,0.1973,1197.4836,0.113503,-453.987021,-453.979128,-453.978184,-454.020237,28.842,-1540.3105742871,-1548.689074455,-1556.985998453,-1437.768701088 -gdb_26458,OC(C=O)C1=COC=C1,3.83572,1.04189,0.93915,2.2973,67.6,-0.2306,-0.0407,0.19,1220.6682,0.112125,-457.790214,-457.7823,-457.781356,-457.823612,28.864,-1577.6875203631,-1586.0534703511,-1594.3503943491,-1475.6200439681 -gdb_26459,OC(C=O)C1=COC=N1,3.91924,1.07906,0.94815,1.5767,63.32,-0.2489,-0.0429,0.206,1183.9735,0.100855,-473.853715,-473.846023,-473.845079,-473.886832,27.571,-1468.9307980281,-1476.546874761,-1484.250802754,-1373.0643655711 -gdb_26460,CC(C=O)N1C=CC=C1,3.68785,1.03279,0.99377,1.5714,79.32,-0.2128,-0.0367,0.1761,1255.9722,0.147224,-401.990556,-401.981828,-401.980883,-402.025064,31.776,-1827.4662227951,-1837.987666198,-1848.062950702,-1706.242779157 -gdb_26461,CC(C=O)N1C=CN=C1,3.7823,1.03716,0.98873,3.1166,74.56,-0.2323,-0.0461,0.1862,1233.9957,0.135977,-418.048636,-418.040079,-418.039135,-418.083167,30.401,-1715.307774171,-1725.04734136,-1734.530257368,-1600.4761372071 -gdb_26462,CC1(Cc2n1ccc2)C,3.27537,1.36653,1.22834,2.3696,86.31,-0.1927,0.0591,0.2518,1117.9802,0.171562,-366.029842,-366.02142,-366.020476,-366.062888,32.931,-1988.451774218,-2000.9429683721,-2012.204872395,-1853.1959743221 -gdb_26463,CC1(Cc2n1cnc2)C,3.35354,1.358,1.23267,4.4183,81.78,-0.2116,0.0458,0.2574,1096.0841,0.160533,-382.08683,-382.078687,-382.077743,-382.119368,31.48,-1875.6080857661,-1887.3851746781,-1898.054082696,-1746.4108852651 -gdb_26464,CC1(Cc2n1ccn2)C,3.35174,1.37227,1.24413,4.1727,81.4,-0.2116,0.047,0.2586,1091.3912,0.160244,-382.088122,-382.079896,-382.078952,-382.121029,31.676,-1876.418827394,-1888.1438330591,-1898.812741077,-1747.4531777141 -gdb_26465,CC1(Cn2c1ccc2)C,3.33657,1.31789,1.19649,2.0198,86.83,-0.1947,0.0551,0.2498,1140.4783,0.171832,-366.024757,-366.016279,-366.015335,-366.057873,32.812,-1985.260890953,-1997.716944603,-2008.978848626,-1850.049016687 -gdb_26466,CC1(Cn2c1ncc2)C,3.35299,1.35579,1.23067,3.5775,81.93,-0.2133,0.044,0.2572,1103.5529,0.160494,-382.083119,-382.074797,-382.073853,-382.116197,31.589,-1873.279399867,-1884.9441646681,-1895.613072686,-1744.421054226 -gdb_26467,CC1(Cn2c1cnc2)C,3.41653,1.31141,1.20153,4.1001,82.23,-0.2138,0.0415,0.2553,1117.442,0.160796,-382.081527,-382.073339,-382.072395,-382.114138,31.379,-1872.280405539,-1884.029256546,-1894.698164564,-1743.1290131951 -gdb_26468,CC1(O)CN2C=CC=C12,3.47118,1.32426,1.19064,1.3097,79.8,-0.2058,0.0385,0.2443,1096.2783,0.148332,-401.952844,-401.944733,-401.943788,-401.98544,31.517,-1803.8016033871,-1814.710219843,-1824.785504347,-1681.378362541 -gdb_26469,CC1(O)CN2C=CN=C12,3.48788,1.36256,1.22593,2.5855,74.79,-0.2192,0.0347,0.2538,1060.9629,0.136635,-418.008476,-418.000339,-417.999395,-418.041372,30.51,-1690.107012731,-1700.1101337001,-1709.593049708,-1574.2493985521 -gdb_26470,CC1(O)CN2C=NC=C12,3.5619,1.31622,1.19432,2.8703,75.15,-0.2249,0.0273,0.2522,1074.2092,0.137188,-418.008779,-418.00091,-417.999965,-418.041107,30.134,-1690.297147958,-1700.468441339,-1709.950729838,-1574.0831086671 -gdb_26471,CC1(CC1)c2ccc[nH]2,3.49426,1.15476,1.08682,1.7606,85.82,-0.1948,0.0473,0.2421,1218.534,0.172416,-366.042189,-366.033701,-366.032756,-366.075605,33.125,-1996.1996278411,-2008.6494064011,-2019.910682915,-1861.1760062751 -gdb_26472,CC1(CC1)c2ccco2,3.51249,1.30452,1.03531,0.4815,83.04,-0.2037,0.0225,0.2262,1181.2581,0.159904,-385.913967,-385.905828,-385.904884,-385.946756,31.769,-1928.0101073381,-1939.7903337951,-1950.459241813,-1799.3306017621 -gdb_26473,CC1(CC1)c2cnc[nH]2,3.56637,1.16264,1.08229,3.6959,81.28,-0.2146,0.0333,0.2479,1194.7825,0.161156,-382.10157,-382.093292,-382.092348,-382.134909,31.704,-1884.857568426,-1896.5499436231,-1907.218851641,-1756.1630026341 -gdb_26474,CC1(CC1)c2cnco2,3.58991,1.29941,1.03867,2.2537,78.58,-0.224,0.0065,0.2305,1158.2616,0.148665,-401.974547,-401.966582,-401.965638,-402.007278,30.445,-1817.420431214,-1828.4206639841,-1838.496575997,-1695.0819040831 -gdb_26475,CC1(CC1)c2[nH]ccn2,3.54033,1.30772,1.03947,3.2795,82.5,-0.2051,0.0384,0.2435,1175.2914,0.161203,-382.106118,-382.097958,-382.097014,-382.139086,31.762,-1887.711479358,-1899.4779006171,-1910.146808635,-1758.7841077271 -gdb_26476,CC1(CC1)c2ncco2,3.576,1.33462,1.05931,1.2123,78.72,-0.2244,0.0109,0.2354,1145.995,0.14856,-401.976764,-401.968745,-401.967801,-402.009992,30.507,-1818.811618667,-1829.7779659511,-1839.853877964,-1696.7849635091 -gdb_26477,CC1(CN1)C1=CC=CN1,3.56022,1.2577,1.0346,1.944,83,-0.1905,0.0475,0.238,1189.1407,0.161432,-382.088182,-382.080035,-382.07909,-382.120957,31.926,-1876.4564779341,-1888.2310568101,-1898.899337319,-1747.407997066 -gdb_26478,CC1(CN1)C1=CC=CO1,3.61606,1.25177,1.05539,1.237,79.14,-0.2087,0.0211,0.2297,1166.5557,0.148569,-401.953545,-401.945493,-401.944549,-401.98652,30.825,-1804.2414871961,-1815.1871266831,-1825.263038696,-1682.056072261 -gdb_26479,CC1(CN1)C1=CN=CN1,3.6413,1.25652,1.03662,3.9271,78.31,-0.2103,0.0341,0.2444,1165.2658,0.150211,-398.147146,-398.139199,-398.138255,-398.179848,30.512,-1764.8527472661,-1775.8636476891,-1785.939559702,-1642.135832208 -gdb_26480,CC1(CN1)C1=CN=CO1,3.68881,1.24657,1.06183,3.3215,74.61,-0.2296,0.0052,0.2347,1143.235,0.137327,-418.013688,-418.005815,-418.004871,-418.046562,29.504,-1693.377589639,-1703.546372984,-1713.029288992,-1577.506170262 -gdb_26481,CC1(CN1)C1=NC=CN1,3.59901,1.30222,1.06723,2.5815,78.5,-0.2101,0.0343,0.2444,1146.7358,0.150086,-398.150763,-398.142794,-398.14185,-398.183389,30.658,-1767.122447319,-1778.119542544,-1788.195454557,-1644.357841577 -gdb_26482,CC1(CN1)C1=NC=CO1,3.65982,1.30574,1.0794,2.2394,74.62,-0.2361,0.0027,0.2387,1126.9639,0.137168,-418.013631,-418.005736,-418.004792,-418.046787,29.59,-1693.341821626,-1703.496799773,-1712.979715781,-1577.647359787 -gdb_26483,CC1(CO1)C1=CC=CN1,3.60769,1.2727,1.0343,0.9557,79.2,-0.1995,0.0352,0.2347,1167.6376,0.148422,-401.971065,-401.962922,-401.961977,-402.003923,31.366,-1815.2354448761,-1826.123981044,-1836.199265548,-1692.976611388 -gdb_26484,CC1(CO1)C1=CC=CO1,3.65251,1.30746,1.03733,2.0098,75.63,-0.2198,0.0054,0.2251,1143.4748,0.135801,-421.83656,-421.828627,-421.827683,-421.869374,30.087,-1743.1032853261,-1753.23504564,-1762.717961648,-1627.554405575 -gdb_26485,CC1(CO1)C1=CN=CN1,3.6918,1.26899,1.0369,2.6727,74.52,-0.2198,0.0221,0.2419,1144.2293,0.137189,-418.029388,-418.021445,-418.0205,-418.062182,29.953,-1703.2294809391,-1713.3543386541,-1722.836627153,-1587.307860842 -gdb_26486,CC1(CO1)C1=CN=CO1,3.73554,1.30346,1.0407,2.0463,71.1,-0.242,-0.0096,0.2324,1120.2206,0.124534,-437.896348,-437.888584,-437.88764,-437.929092,28.777,-1632.0166220741,-1641.365251156,-1650.255171159,-1522.8011906601 -gdb_26487,CC1(CO1)C1=NC=CN1,3.64642,1.3131,1.06876,2.0392,74.72,-0.219,0.0228,0.2417,1126.12,0.137051,-418.032519,-418.024561,-418.023617,-418.065241,30.081,-1705.194211618,-1715.309656698,-1724.792572706,-1589.227410873 -gdb_26488,CC1(CO1)C1=NC=CO1,3.71202,1.32109,1.07395,2.2248,71.11,-0.2432,-0.0097,0.2335,1107.6716,0.124294,-437.896647,-437.88883,-437.887886,-437.929746,28.91,-1632.204247265,-1641.51961837,-1650.409538373,-1523.211581546 -gdb_26489,c1cc([nH]c1)C2(CC2)O,3.67522,1.22583,1.03095,0.9953,79.35,-0.1947,0.0402,0.2349,1176.4409,0.148839,-401.968597,-401.960527,-401.959583,-402.001609,31.764,-1813.6867526641,-1824.6210969891,-1834.697009002,-1691.524555562 -gdb_26490,c1cc(oc1)C2(CC2)O,3.66433,1.29353,1.04053,1.1541,76.03,-0.2084,0.0173,0.2257,1139.6731,0.136128,-421.836872,-421.829019,-421.828075,-421.869451,30.575,-1743.2990681341,-1753.4810291681,-1762.963945176,-1627.6027237681 -gdb_26491,c1c([nH]cn1)C2(CC2)O,3.75059,1.21761,1.03959,2.6432,74.62,-0.2155,0.0263,0.2418,1152.3721,0.137609,-418.02737,-418.019493,-418.018549,-418.060396,30.326,-1701.9631677771,-1712.129441086,-1721.612357094,-1586.1871297681 -gdb_26492,c1c(ocn1)C2(CC2)O,3.75221,1.28807,1.0432,2.148,71.64,-0.2285,0.0014,0.2298,1117.2036,0.124853,-437.896775,-437.889099,-437.888155,-437.929283,29.259,-1632.2845684171,-1641.688418291,-1650.578338294,-1522.921044879 -gdb_26493,c1cnc([nH]1)C2(CC2)O,3.70105,1.2975,1.05254,2.6527,75.21,-0.2096,0.0341,0.2437,1131.4387,0.137588,-418.031837,-418.02401,-418.023066,-418.064384,30.429,-1704.76625048,-1714.963899239,-1724.446815247,-1588.6896356601 -gdb_26494,c1coc(n1)C2(CC2)O,3.74988,1.32289,1.06985,1.7664,71.51,-0.2301,0.0039,0.234,1103.6736,0.124643,-437.897877,-437.8901,-437.889155,-437.930788,29.426,-1632.976083335,-1642.3165548001,-1651.205847294,-1523.8654459241 -gdb_26495,CC1(CC1)c2cc[nH]c2,3.50754,1.13466,1.05586,1.9079,85.2,-0.2004,0.0488,0.2492,1234.8203,0.172388,-366.039692,-366.031225,-366.030281,-366.073018,33.225,-1994.6327378681,-2007.0956941171,-2018.35759814,-1859.5526404921 -gdb_26496,CC1(CC1)c2c[nH]cn2,3.54909,1.27948,1.02238,3.2791,82.18,-0.2069,0.0357,0.2427,1187.3613,0.161115,-382.104976,-382.096812,-382.095867,-382.137706,31.867,-1886.9948640801,-1898.7587753031,-1909.427055812,-1757.9181453071 -gdb_26497,CC1(CC1)c2ccoc2,3.54344,1.14535,1.04744,0.7498,80.77,-0.2189,0.022,0.2409,1215.902,0.159813,-385.907631,-385.899393,-385.898449,-385.940945,31.785,-1924.034210314,-1935.7523133801,-1946.421221398,-1795.6841469631 -gdb_26498,CC1(CC1)c2cocn2,3.58929,1.27536,1.02299,1.1331,77.73,-0.2273,0.007,0.2344,1169.4803,0.148655,-401.97411,-401.966177,-401.965233,-402.006724,30.482,-1817.1462097811,-1828.1665228391,-1838.242434852,-1694.7342640971 -gdb_26499,CC1(CN1)C1=CNC=C1,3.59339,1.22327,0.99403,2.4127,82.34,-0.1974,0.0492,0.2466,1212.8703,0.161204,-382.082336,-382.074088,-382.073143,-382.115308,32.29,-1872.78806032,-1884.4992607871,-1895.167541296,-1743.8631987251 -gdb_26500,CC1(CN1)C1=CNC=N1,3.63327,1.24378,1.0436,1.9573,78.11,-0.211,0.035,0.246,1168.7421,0.149843,-398.145766,-398.137706,-398.136762,-398.178648,30.891,-1763.986784846,-1774.926776752,-1785.002688765,-1641.3828214081 -gdb_26501,CC1(CN1)C1=COC=C1,3.63463,1.22327,0.9947,1.7397,77.83,-0.2159,0.0225,0.2383,1193.455,0.148766,-401.950267,-401.942297,-401.941352,-401.983087,30.772,-1802.184512694,-1813.1816079191,-1823.256892423,-1679.901833864 -gdb_26502,CC1(CN1)C1=COC=N1,3.67186,1.23718,1.04699,0.8431,73.6,-0.2316,0.0057,0.2372,1151.0542,0.137319,-418.014091,-418.006243,-418.005299,-418.046873,29.557,-1693.630475766,-1703.814946836,-1713.297862844,-1577.701325561 -gdb_26503,CC1(CO1)C1=CNC=C1,3.64058,1.23296,0.99579,3.2851,78.49,-0.206,0.041,0.2469,1191.2417,0.148307,-401.967253,-401.959057,-401.958113,-402.000224,31.62,-1812.8433805681,-1823.698658759,-1833.774570772,-1690.655455597 -gdb_26504,CC1(CO1)C1=CNC=N1,3.67858,1.25624,1.04313,3.083,74.29,-0.2202,0.0275,0.2477,1147.7559,0.136944,-418.029325,-418.021317,-418.020373,-418.062226,30.213,-1703.189947872,-1713.274017502,-1722.75693351,-1587.335471238 -gdb_26505,CC1(CO1)C1=COC=C1,3.68315,1.23152,0.99688,1.4255,74.03,-0.225,0.0139,0.2389,1172.1406,0.135811,-421.834258,-421.826321,-421.825377,-421.867118,30.139,-1741.658759608,-1751.788009886,-1761.270925894,-1626.138745271 -gdb_26506,CC1(CO1)C1=COC=N1,3.71982,1.24782,1.04731,0.8643,69.83,-0.2424,-0.002,0.2404,1130.3022,0.124395,-437.896818,-437.889019,-437.888075,-437.929627,28.89,-1632.3115513041,-1641.6382175711,-1650.528137574,-1523.136907975 -gdb_26507,c1c[nH]cc1C2(CC2)O,3.6767,1.17974,1.01726,3.2156,78.42,-0.2036,0.0422,0.2458,1193.3474,0.148635,-401.964914,-401.956713,-401.955768,-401.998425,32.067,-1811.3756370171,-1822.2277776631,-1832.303062167,-1689.5265669061 -gdb_26508,c1c(nc[nH]1)C2(CC2)O,3.70612,1.26979,1.02822,3.5768,75,-0.2104,0.0319,0.2424,1145.3657,0.137406,-418.029222,-418.021334,-418.02039,-418.061748,30.672,-1703.1253144451,-1713.2846851551,-1722.767601163,-1587.0355219361 -gdb_26509,c1cocc1C2(CC2)O,3.71719,1.17526,1.02081,0.765,73.92,-0.2223,0.0161,0.2384,1174.5412,0.136204,-421.832136,-421.824233,-421.823289,-421.865213,30.54,-1740.3271855101,-1750.4777710941,-1759.960687102,-1624.943340626 -gdb_26510,c1c(nco1)C2(CC2)O,3.75167,1.26584,1.02817,1.3221,70.62,-0.2308,0.003,0.2337,1127.8321,0.124878,-437.897507,-437.889845,-437.888901,-437.929914,29.316,-1632.7439050051,-1642.1565400051,-1651.046460008,-1523.317003058 -gdb_26511,CC1(CC1)n2cccc2,3.50403,1.18702,1.16271,2.0221,84.9,-0.1998,0.0458,0.2456,1176.9838,0.172053,-366.036381,-366.028073,-366.027129,-366.069342,32.658,-1992.555055569,-2005.1177857491,-2016.379689772,-1857.2459174081 -gdb_26512,CC1(CC1)n2ccnc2,3.57088,1.18936,1.166,4.0113,80.18,-0.2197,0.0321,0.2518,1153.4701,0.160842,-382.095883,-382.087757,-382.086812,-382.128848,31.275,-1881.288924743,-1893.0766813081,-1903.744961817,-1752.359670585 -gdb_26513,CC12CC1C1=CC=CN21,3.67872,1.53995,1.26047,2.0686,83.25,-0.1958,0.0246,0.2204,1027.4764,0.149314,-364.789584,-364.7823,-364.781356,-364.820952,29.416,-1838.0303368101,-1849.4585307181,-1859.534442731,-1715.0925385841 -gdb_26514,CC12CC1C1=CN=CN21,3.77814,1.51822,1.24673,4.285,78.84,-0.2129,0.0182,0.2311,1014.5812,0.138017,-380.845458,-380.838294,-380.83735,-380.876912,28.192,-1724.4876033321,-1735.1019180671,-1744.584834075,-1607.9811448471 -gdb_26515,CC12CC1C1=NC=CN21,3.78022,1.5578,1.28509,3.8426,78.06,-0.215,0.0097,0.2247,997.2635,0.137908,-380.846923,-380.839824,-380.83888,-380.878186,28.192,-1725.406904017,-1736.0620068371,-1745.544922845,-1608.7805913131 -gdb_26516,CC12CC1N1C=CC=C21,3.79882,1.48138,1.23952,1.8356,83.34,-0.1971,0.0235,0.2206,1043.7071,0.149373,-364.787425,-364.780127,-364.779183,-364.818831,29.382,-1836.675544879,-1848.094953661,-1858.170865674,-1713.761591995 -gdb_26517,CC12CC1N1C=CN=C21,3.82469,1.5281,1.27477,3.3663,78.21,-0.2162,0.0083,0.2246,1007.557,0.13797,-380.844939,-380.837808,-380.836864,-380.876265,28.166,-1724.161926161,-1734.7969486931,-1744.279864701,-1607.575146524 -gdb_26518,CC12CC1N1C=NC=C21,3.89913,1.46649,1.2259,4.0737,78.88,-0.2145,0.0167,0.2312,1029.539,0.138046,-380.843198,-380.83603,-380.835085,-380.874659,28.169,-1723.069432992,-1733.681237691,-1743.16352619,-1606.5673670701 -gdb_26519,OC12CC1N1C=CC=C21,3.8938,1.49777,1.24835,1.1993,76.04,-0.204,0.0126,0.2166,990.3909,0.125977,-400.709563,-400.702724,-400.70178,-400.740491,27.936,-1651.483206272,-1661.412908688,-1670.302828691,-1541.3842421861 -gdb_26520,OC12CC1N1C=CN=C21,3.93038,1.54183,1.28084,3.1585,71.01,-0.2217,-0.0028,0.2189,956.4467,0.114487,-416.765751,-416.759075,-416.758131,-416.796598,26.758,-1538.1375106201,-1547.2803167501,-1555.577240748,-1434.3650922721 -gdb_26521,OC12CC1N1C=NC=C21,4.01536,1.48021,1.23446,3.1375,71.47,-0.2208,0.0057,0.2264,976.5249,0.114632,-416.764546,-416.757845,-416.756901,-416.795503,26.727,-1537.381362275,-1546.50848068,-1554.8054046781,-1433.677969917 -gdb_26522,CC1=C(C)C(=N)N=CN1,2.32401,1.81789,1.03296,5.9245,84.68,-0.2017,-0.007,0.1946,1139.228,0.149121,-398.183221,-398.174408,-398.173464,-398.216815,32.588,-1787.490134441,-1797.9576120701,-1808.033524083,-1665.3329574111 -gdb_26523,CC1=C(C)C(=N)N=CO1,2.36239,1.82924,1.04416,3.4976,79.92,-0.2284,-0.0239,0.2045,1115.9408,0.136474,-418.053994,-418.045438,-418.044494,-418.087415,31.266,-1718.669967393,-1728.410162091,-1737.893078099,-1603.1417954391 -gdb_26524,Cc1c([nH]ccc1=O)C,2.26429,1.80471,1.01701,6.4407,83.11,-0.2076,-0.0069,0.2007,1150.1196,0.148187,-402.023612,-402.014599,-402.013655,-402.058763,32.759,-1848.2091602991,-1858.551763637,-1868.62767565,-1727.3892049481 -gdb_26525,Cc1c(occc1=O)C,2.30452,1.81406,1.02802,3.9845,78.51,-0.2322,-0.0304,0.2018,1126.6588,0.13548,-421.889935,-421.881203,-421.880258,-421.924023,31.492,-1776.5965782011,-1786.2269588241,-1795.7092473231,-1661.847144916 -gdb_26526,Cc1c([nH]cnc1=O)C,2.33556,1.82158,1.03645,7.4338,78.51,-0.2269,-0.0148,0.2121,1118.5871,0.136676,-418.081112,-418.072362,-418.071418,-418.115075,31.606,-1735.6867564551,-1745.3052144071,-1754.788130415,-1620.4986943791 -gdb_26527,Cc1c(ocnc1=O)C,2.37329,1.83311,1.04757,5.232,73.97,-0.2472,-0.0388,0.2085,1095.6268,0.12385,-437.949828,-437.941276,-437.940332,-437.98362,30.467,-1665.5758033941,-1674.4299553841,-1683.3198753871,-1557.018001412 -gdb_26528,CC1=C(N)C(=N)N=CN1,2.38173,1.84746,1.04866,5.4446,82.79,-0.1828,-0.0007,0.1821,1103.5471,0.138678,-414.237217,-414.228855,-414.22791,-414.269843,32.058,-1672.768939061,-1682.630242996,-1692.112531495,-1556.381707286 -gdb_26529,CC1=C(N)C(=N)N=CO1,2.42278,1.85521,1.05897,3.1283,78.04,-0.2033,-0.0239,0.1794,1081.437,0.125907,-434.106308,-434.098125,-434.097181,-434.13897,30.829,-1602.893301875,-1611.978377177,-1620.86829718,-1493.266224557 -gdb_26530,Cc1c(c(=O)cc[nH]1)N,2.32876,1.83039,1.03303,5.9987,81.27,-0.1871,-0.0057,0.1814,1114.0227,0.138094,-418.077719,-418.069399,-418.068455,-418.110268,32.064,-1733.557618418,-1743.44590524,-1752.928821248,-1617.482258616 -gdb_26531,Cc1c(c(=O)cco1)N,2.37403,1.83489,1.04317,3.5773,76.75,-0.2077,-0.0301,0.1777,1091.7101,0.125224,-437.942549,-437.934401,-437.933456,-437.975096,30.881,-1661.008165383,-1670.115831009,-1679.005123503,-1551.669114696 -gdb_26532,Cc1c(c(=O)nc[nH]1)N,2.3978,1.84965,1.05249,7.1098,76.68,-0.2003,-0.0136,0.1867,1082.7966,0.126403,-434.135098,-434.126913,-434.125969,-434.167678,30.964,-1620.9592859851,-1630.043106269,-1638.933026272,-1511.280752929 -gdb_26533,Cc1c(c(=O)nco1)N,2.43783,1.85784,1.0627,4.9839,72.19,-0.2189,-0.039,0.1799,1061.0402,0.113432,-454.00201,-453.993938,-453.992994,-454.03467,29.937,-1549.716306688,-1557.982482745,-1566.279406743,-1446.825538485 -gdb_26534,Cc1c(=O)cc[nH]c1N,2.28106,1.844,1.0281,6.7339,79.79,-0.2025,-0.0028,0.1997,1114.67,0.137711,-418.074966,-418.066455,-418.065511,-418.107767,32.423,-1731.830086141,-1741.5985187441,-1751.081434752,-1615.9128586071 -gdb_26535,Cc1c([nH]cnc1=O)N,2.34279,1.86787,1.04778,8.0594,75.3,-0.2155,-0.0125,0.203,1082.7958,0.125959,-434.132727,-434.124306,-434.123362,-434.165815,31.319,-1619.471462146,-1628.407190306,-1637.297110309,-1510.111703662 -gdb_26536,Cc1c(=O)ccoc1N,2.32425,1.86057,1.0409,5.0966,75.51,-0.217,-0.0193,0.1977,1089.5905,0.124966,-437.944917,-437.936641,-437.935697,-437.977579,31.256,-1662.494106695,-1671.521451169,-1680.411371172,-1553.227219543 -gdb_26537,CC1=C(N)OC=NC1=N,2.37392,1.87708,1.05617,4.6689,76.95,-0.2062,-0.0202,0.186,1079.9184,0.125617,-434.10689,-434.098493,-434.097548,-434.140404,31.071,-1603.2585121131,-1612.209300489,-1621.098592983,-1494.166072463 -gdb_26538,Cc1c(ocnc1=O)N,2.38087,1.88653,1.06025,6.5127,71.07,-0.2274,-0.0295,0.1979,1058.6771,0.113122,-454.00513,-453.996897,-453.995953,-454.038057,30.32,-1551.6741347681,-1559.839281876,-1568.136205874,-1448.950911468 -gdb_26539,CC1=C([O-])C(=[NH2+])C=CO1,2.42747,1.83102,1.05057,4.3751,83.2,-0.175,-0.0432,0.1318,1088.0668,0.124179,-437.928447,-437.920071,-437.919127,-437.961375,31.341,-1652.1590334651,-1661.123627039,-1670.013547042,-1543.059063707 -gdb_26540,CC1=C(O)C(=N)N=CN1,2.41013,1.86793,1.0593,4.9812,78.43,-0.1971,-0.0118,0.1854,1078.6425,0.126443,-434.122455,-434.114463,-434.113519,-434.154877,30.337,-1613.025689698,-1622.230619219,-1631.120539222,-1503.24801022 -gdb_26541,Cc1c(c(=O)cc[nH]1)O,2.36437,1.84527,1.04317,5.8766,76.98,-0.2024,-0.0175,0.1849,1089.5774,0.125898,-437.962572,-437.954596,-437.953652,-437.99509,30.31,-1673.5727780901,-1682.788375264,-1691.678295267,-1564.215529642 -gdb_26542,Cc1c(c(=O)cco1)O,2.409,1.84913,1.05299,3.3332,72.74,-0.2256,-0.0414,0.1842,1067.7797,0.113032,-457.825402,-457.817624,-457.81668,-457.857736,29.197,-1599.7683070551,-1608.2195982671,-1616.5165222651,-1497.033161084 -gdb_26543,Cc1c(c(=O)nc[nH]1)O,2.43084,1.86599,1.06266,6.5853,72.28,-0.218,-0.0259,0.1921,1058.7109,0.11431,-454.018966,-454.01116,-454.010216,-454.051371,29.167,-1560.3563492921,-1568.7894427431,-1577.0863667411,-1457.3055662941 -gdb_26544,Cc1c(=O)cc[nH]c1O,2.29257,1.85609,1.03235,5.401,74.94,-0.2097,-0.0068,0.2029,1091.7435,0.12515,-437.956714,-437.948396,-437.947452,-437.989554,31.287,-1669.896830368,-1678.897819464,-1687.787739467,-1560.741639818 -gdb_26545,CC1=C(O)NC=NC1=N,2.34342,1.86279,1.04704,6.1135,77.06,-0.2049,-0.012,0.1929,1083.6454,0.125231,-434.108634,-434.100068,-434.099124,-434.141829,31.513,-1604.352887809,-1613.197627164,-1622.087547167,-1495.060272788 -gdb_26546,Cc1c([nH]cnc1=O)O,2.35296,1.86969,1.05052,7.6504,71.21,-0.2292,-0.0208,0.2084,1062.9925,0.112873,-454.006477,-453.998058,-453.997114,-454.039579,30.576,-1552.5193893911,-1560.5678198251,-1568.8647438231,-1449.9059801661 -gdb_26547,CC1=C(O)OC=CC1=N,2.33152,1.86121,1.04157,4.1289,76.67,-0.2079,-0.0175,0.1904,1089.6838,0.124868,-437.923157,-437.914921,-437.913977,-437.955862,30.96,-1648.8395108551,-1657.891955689,-1666.781875692,-1539.5996065901 -gdb_26548,Cc1c(=O)ccoc1O,2.33852,1.86491,1.04415,4.919,71.01,-0.2311,-0.0284,0.2027,1069.4066,0.112398,-457.82226,-457.814041,-457.813097,-457.855538,30.057,-1597.7966737771,-1605.97123352,-1614.268157518,-1495.6538963021 -gdb_26549,CC1=C(O)OC=NC1=N,2.38606,1.88504,1.05991,4.3899,72.33,-0.2196,-0.029,0.1906,1058.9201,0.113194,-453.984751,-453.976625,-453.975681,-454.017488,29.937,-1538.8861288571,-1547.1184194281,-1555.4153434261,-1436.043678847 -gdb_26550,Cc1c(=O)ncoc1O,2.39272,1.89211,1.06347,5.7339,66.68,-0.2439,-0.0397,0.2042,1038.6614,0.100655,-473.881708,-473.873652,-473.872708,-473.914706,29.036,-1486.4966574651,-1493.884320922,-1501.588248915,-1390.5555514371 -gdb_26551,NC1=C(N)C(=N)N=CO1,2.42342,1.90326,1.07119,3.6187,74.53,-0.1936,-0.0226,0.171,1046.3845,0.115376,-450.157079,-450.149127,-450.148183,-450.18932,30.245,-1486.14838997,-1494.489239598,-1502.786163596,-1382.63450533 -gdb_26552,c1c[nH]c(c(c1=O)N)N,2.32782,1.87419,1.04382,6.0894,77.23,-0.1889,-0.004,0.1849,1079.7194,0.127576,-434.126738,-434.118674,-434.11773,-434.158794,31.485,-1615.713310745,-1624.873059618,-1633.762979621,-1505.705962973 -gdb_26553,c1coc(c(c1=O)N)N,2.37535,1.88491,1.05558,4.1952,73.27,-0.199,-0.0226,0.1764,1056.0531,0.114784,-453.994948,-453.9871,-453.986156,-454.026949,30.272,-1545.28483813,-1553.691576203,-1561.988500201,-1441.980541496 -gdb_26554,c1[nH]c(c(c(=O)n1)N)N,2.3924,1.89718,1.06421,7.2542,72.79,-0.1996,-0.0134,0.1863,1048.0619,0.11585,-450.184118,-450.176177,-450.175233,-450.216228,30.384,-1503.115605821,-1511.463358048,-1519.760282046,-1399.519517502 -gdb_26555,c1nc(=O)c(c(o1)N)N,2.43282,1.9107,1.07551,5.5127,68.77,-0.2098,-0.0327,0.1771,1025.4644,0.102971,-470.054512,-470.04673,-470.045786,-470.08663,29.332,-1434.057612862,-1441.616586276,-1449.320514269,-1337.204108748 -gdb_26556,NC1=C(O)C(=N)C=CN1,2.35883,1.88354,1.05051,4.4022,79.61,-0.1771,-0.0025,0.1746,1076.0942,0.127211,-434.111341,-434.103434,-434.10249,-434.143273,31.183,-1606.051554672,-1615.309822458,-1624.199742461,-1495.966395784 -gdb_26557,NC1=C(O)C(=N)C=CO1,2.40798,1.89417,1.06166,2.9831,75.78,-0.1874,-0.0195,0.1678,1052.5693,0.114451,-453.978023,-453.970312,-453.969368,-454.009872,30.161,-1534.664248305,-1543.156955111,-1551.453879109,-1431.264570303 -gdb_26558,NC1=C(O)C(=N)N=CN1,2.42359,1.90187,1.06876,4.9478,75.02,-0.1887,-0.0106,0.1781,1045.4889,0.115727,-450.169777,-450.162018,-450.161074,-450.201696,30.032,-1494.116499252,-1502.578458117,-1510.875382115,-1390.400556714 -gdb_26559,NC1=C(O)C(=N)N=CO1,2.4667,1.91543,1.07969,3.3386,71.32,-0.1974,-0.0293,0.168,1022.8277,0.102853,-470.038456,-470.030841,-470.029897,-470.070343,29.169,-1423.982328358,-1431.646095775,-1439.350023768,-1326.983869665 -gdb_26560,c1c[nH]c(c(c1=O)O)N,2.37773,1.8801,1.05282,5.7398,73.54,-0.1955,-0.0133,0.1822,1055.9721,0.115173,-454.010701,-454.002974,-454.002029,-454.042563,30.049,-1555.169987407,-1563.652654069,-1571.948950558,-1451.778467022 -gdb_26561,c1coc(c(c1=O)O)N,2.42255,1.89406,1.06415,4.1564,69.97,-0.2032,-0.0306,0.1727,1032.4559,0.102191,-473.876082,-473.868507,-473.867562,-473.907869,29.223,-1482.966291831,-1490.655787117,-1498.359087601,-1386.265272404 -gdb_26562,c1[nH]c(c(c(=O)n1)O)N,2.44231,1.90425,1.07263,6.801,69.09,-0.2066,-0.0216,0.1849,1024.8999,0.103516,-470.067082,-470.059494,-470.058549,-470.098939,28.981,-1441.9454009921,-1449.626111152,-1457.3294116361,-1344.928117029 -gdb_26563,c1nc(=O)c(c(o1)N)O,2.48164,1.91978,1.08354,5.266,65.55,-0.2136,-0.0406,0.173,1002.4009,0.090435,-489.934795,-489.927305,-489.926361,-489.966639,28.306,-1371.2050564041,-1378.058709702,-1385.16964169,-1280.917178957 -gdb_26564,c1c[nH]c(c(c1=O)N)O,2.32477,1.89097,1.0484,4.2721,70.93,-0.213,-0.0087,0.2043,1057.5659,0.11503,-454.009337,-454.001319,-454.000375,-454.042535,29.937,-1554.314065131,-1562.614126674,-1570.911050672,-1451.76089677 -gdb_26565,NC1=C(O)NC=NC1=N,2.38432,1.90582,1.06498,3.9143,72.47,-0.2013,-0.013,0.1882,1046.6416,0.115809,-450.16754,-450.159616,-450.158672,-450.200033,29.809,-1492.712761619,-1501.071181499,-1509.368105497,-1389.357009247 -gdb_26566,c1[nH]c(c(c(=O)n1)N)O,2.39201,1.91144,1.06831,5.38,66.55,-0.2282,-0.0206,0.2076,1026.3445,0.103397,-470.065687,-470.057849,-470.056905,-470.098708,28.784,-1441.070025937,-1448.593858847,-1456.29778684,-1344.78316245 -gdb_26567,NC1=C(O)OC=CC1=N,2.39339,1.87851,1.05389,3.7019,75.17,-0.1815,-0.0164,0.1651,1057.2691,0.113891,-453.971474,-453.963392,-453.962448,-454.003799,30.892,-1530.554691864,-1538.814592831,-1547.111516829,-1427.453708146 -gdb_26568,c1coc(c(c1=O)N)O,2.40522,1.87986,1.05664,4.6165,69.57,-0.1967,-0.0283,0.1684,1036.9589,0.101688,-473.870283,-473.862435,-473.861491,-473.90234,29.843,-1479.32736714,-1486.845552469,-1494.549480462,-1382.795775143 -gdb_26569,NC1=C(O)OC=NC1=N,2.45185,1.90196,1.07261,4.0095,70.84,-0.1914,-0.027,0.1644,1026.635,0.102137,-470.032549,-470.024506,-470.023562,-470.065108,29.91,-1420.2756326951,-1427.67082626,-1435.3747542531,-1323.69886005 -gdb_26570,c1nc(=O)c(c(o1)O)N,2.46411,1.90717,1.07665,5.5125,65.31,-0.2071,-0.0392,0.1679,1006.1896,0.089867,-489.929221,-489.921456,-489.920512,-489.961373,28.874,-1367.707321238,-1374.388409561,-1381.499341549,-1277.612716563 -gdb_26571,OC1=C(O)C(=N)C=CN1,2.37142,1.90088,1.05512,3.8069,74.46,-0.1801,-0.0041,0.176,1052.3469,0.114486,-453.991477,-453.983741,-453.982797,-454.023254,30.446,-1543.106754391,-1551.583773472,-1559.88069747,-1439.661895741 -gdb_26572,c1c[nH]c(c(c1=O)O)O,2.38952,1.89531,1.05696,4.8433,68.59,-0.2008,-0.0149,0.186,1032.7873,0.102571,-473.890771,-473.883284,-473.882339,-473.922416,29.139,-1492.1837715321,-1499.92848761,-1507.631788094,-1395.393645827 -gdb_26573,c1coc(c(c1=O)O)O,2.40837,1.88244,1.05658,6.1419,64.62,-0.2159,-0.031,0.1848,1021.4296,0.088752,-493.738273,-493.730385,-493.729441,-493.770675,29.058,-1408.7608425451,-1415.36537477,-1422.476306758,-1319.1833052861 -gdb_26574,CC1=C(C)C(=N)OC=C1,2.295,1.81097,1.02495,3.1221,85.13,-0.2032,-0.0376,0.1657,1148.1347,0.147384,-401.996841,-401.987927,-401.986983,-402.031554,32.561,-1831.4101168601,-1841.8148435891,-1851.890755602,-1710.3153125671 -gdb_26575,CC1=C(C)C(=N)OC=N1,2.35507,1.82981,1.04287,1.2482,80.68,-0.2267,-0.0436,0.1831,1117.5635,0.136056,-418.058035,-418.049427,-418.048483,-418.091601,31.408,-1721.2057312621,-1730.913295492,-1740.3962115,-1605.7685481131 -gdb_26576,Cc1cc[nH]c(=O)c1C,2.27442,1.8097,1.0205,3.8103,83.39,-0.2051,-0.0301,0.175,1147.4458,0.148297,-402.03796,-402.029143,-402.028199,-402.072586,32.34,-1857.2126594311,-1867.678254533,-1877.754166546,-1736.0632618551 -gdb_26577,Cc1c(nc[nH]c1=O)C,2.33231,1.83447,1.04002,1.9622,78.62,-0.229,-0.0396,0.1895,1114.5937,0.136778,-418.095916,-418.087283,-418.086339,-418.129892,31.16,-1744.9763996911,-1754.6682761961,-1764.1511922041,-1629.796495232 -gdb_26578,Cc1ccoc(=O)c1C,2.30532,1.81985,1.02995,4.5898,79.27,-0.2242,-0.0498,0.1744,1126.0257,0.135142,-421.90168,-421.892956,-421.892012,-421.935783,31.553,-1783.9666714061,-1793.6020721011,-1803.0849881091,-1669.2266507561 -gdb_26579,Cc1c(ncoc1=O)C,2.36351,1.83799,1.0472,2.83,74.9,-0.2501,-0.0553,0.1948,1096.7171,0.123694,-437.961849,-437.953266,-437.952322,-437.995854,30.489,-1673.119089083,-1681.953788294,-1690.843708297,-1564.6949465181 -gdb_26580,CC1=C(N)C(=N)OC=C1,2.36225,1.83611,1.04072,2.4752,83.33,-0.1826,-0.0242,0.1584,1112.3478,0.137086,-418.052405,-418.04407,-418.043126,-418.085091,32.139,-1717.672855592,-1727.551729779,-1737.034645787,-1601.683464523 -gdb_26581,CC1=C(N)C(=N)OC=N1,2.42287,1.85973,1.06001,1.1056,78.96,-0.1986,-0.0347,0.1639,1080.6732,0.125359,-434.112073,-434.103833,-434.102889,-434.144865,31.123,-1606.51089126,-1615.560198549,-1624.450118552,-1496.965390112 -gdb_26582,Cc1cc[nH]c(=O)c1N,2.3376,1.83346,1.03514,3.0288,81.5,-0.1833,-0.0151,0.1682,1112.9073,0.138216,-418.092948,-418.084755,-418.083811,-418.125339,31.857,-1743.113952979,-1753.081933444,-1762.5648494521,-1626.939446755 -gdb_26583,Cc1c(c(=O)[nH]cn1)N,2.40286,1.85415,1.05445,1.3439,77.22,-0.1996,-0.0251,0.1744,1080.79,0.12651,-434.149561,-434.141487,-434.140543,-434.182002,30.752,-1630.034948652,-1639.188422435,-1648.078342438,-1520.269191845 -gdb_26584,Cc1ccoc(=O)c1N,2.37439,1.84266,1.04521,4.1758,77.54,-0.1984,-0.0365,0.162,1091.3031,0.124977,-437.955961,-437.947804,-437.94686,-437.988495,31.069,-1669.424316091,-1678.5263341361,-1687.416254139,-1560.077107787 -gdb_26585,Cc1c(c(=O)ocn1)N,2.43461,1.86644,1.06446,2.8314,73.23,-0.2145,-0.0475,0.167,1059.8718,0.113189,-454.014673,-454.006594,-454.00565,-454.047325,30.101,-1557.6624531551,-1565.924236649,-1574.221160647,-1454.76666488 -gdb_26586,Cc1c(cc[nH]c1=O)N,2.29379,1.84855,1.0309,4.7604,80.45,-0.1957,-0.0134,0.1823,1111.9022,0.138016,-418.093739,-418.085449,-418.084505,-418.126193,32.183,-1743.6103125981,-1753.51742469,-1763.000340698,-1627.475339441 -gdb_26587,CC1=C(N)C=COC1=N,2.31556,1.84961,1.03563,4.4294,82.36,-0.1881,-0.0219,0.1663,1112.153,0.136858,-418.052091,-418.043597,-418.042652,-418.085166,32.432,-1717.4758177661,-1727.254918022,-1736.737206521,-1601.7305276981 -gdb_26588,Cc1c(ccoc1=O)N,2.32147,1.86255,1.04065,6.0093,76.49,-0.21,-0.0301,0.18,1090.2328,0.124782,-437.959584,-437.951303,-437.950358,-437.992212,31.461,-1671.6977811981,-1680.7219881271,-1689.611280621,-1562.40955874 -gdb_26589,Cc1c(nc[nH]c1=O)N,2.35637,1.87624,1.05191,3.0883,76.06,-0.2088,-0.0227,0.1861,1078.4393,0.126646,-434.157167,-434.149038,-434.148094,-434.189606,30.904,-1634.807782106,-1643.926742894,-1652.816662897,-1525.040770281 -gdb_26590,CC1=C(N)N=COC1=N,2.37252,1.88089,1.05663,2.8206,77.99,-0.2005,-0.0323,0.1681,1079.1647,0.125404,-434.117716,-434.109342,-434.108398,-434.150916,31.292,-1610.051924547,-1619.0171456301,-1627.9070656331,-1500.762447071 -gdb_26591,Cc1c(ncoc1=O)N,2.37504,1.89467,1.06119,4.5953,72.14,-0.2222,-0.0394,0.1828,1057.8213,0.113231,-454.02504,-454.016812,-454.015868,-454.057763,30.429,-1564.167838958,-1572.336123611,-1580.633047609,-1461.316603822 -gdb_26592,CC1=C(O)C(=N)NC=N1,2.40902,1.8665,1.05854,3.5204,78.5,-0.2006,-0.0213,0.1793,1079.897,0.12625,-434.124199,-434.116224,-434.11528,-434.156748,30.366,-1614.120065394,-1623.335662568,-1632.225582571,-1504.422079559 -gdb_26593,CC1=C(O)C(=N)OC=C1,2.38075,1.85064,1.048,2.4322,78.73,-0.1992,-0.0311,0.1681,1090.6086,0.124918,-437.934794,-437.926761,-437.925816,-437.967488,30.468,-1656.1418330881,-1665.321662249,-1674.210954743,-1546.895026224 -gdb_26594,CC1=C(O)C(=N)OC=N1,2.44513,1.87204,1.06727,1.301,74.45,-0.217,-0.0424,0.1746,1059.2908,0.113292,-453.992774,-453.984909,-453.983964,-454.025246,29.46,-1543.920633564,-1552.3167039841,-1560.6130004731,-1440.911893669 -gdb_26595,Cc1ccoc(=O)c1O,2.39766,1.85241,1.05184,3.5509,72.86,-0.2172,-0.0447,0.1725,1070.4297,0.112775,-457.836706,-457.828787,-457.827843,-457.869582,29.432,-1606.8616687911,-1615.224481234,-1623.521405232,-1504.466632698 -gdb_26596,Cc1c(c(=O)ocn1)O,2.46019,1.87486,1.07104,1.6601,68.69,-0.2356,-0.0564,0.1792,1039.3174,0.101063,-473.89379,-473.886032,-473.885088,-473.926334,28.483,-1494.0782212031,-1501.6528823421,-1509.3568103351,-1397.8522260891 -gdb_26597,CC1=C([O-])C=CNC1=[NH2+],2.28106,1.844,1.0281,6.7339,79.79,-0.2025,-0.0028,0.1997,1114.6699,0.137711,-418.074966,-418.066455,-418.065511,-418.107767,32.423,-1731.8300861411,-1741.598518744,-1751.081434752,-1615.9128586071 -gdb_26598,Cc1c(cc[nH]c1=O)O,2.29972,1.85488,1.03323,5.1848,76.2,-0.2055,-0.0214,0.1841,1091.8891,0.125324,-437.969536,-437.961228,-437.960283,-438.003073,31,-1677.9427507661,-1686.950014952,-1695.839307446,-1569.224933989 -gdb_26599,CC1=C(O)C=COC1=N,2.31892,1.85853,1.03822,4.5318,77.97,-0.2001,-0.0306,0.1695,1091.6556,0.124412,-437.927904,-437.919632,-437.918688,-437.960653,31.222,-1651.8182960781,-1660.848150588,-1669.738070591,-1542.606002209 -gdb_26600,CC1=C(O)N=CNC1=N,2.35647,1.87703,1.05151,3.9227,77.45,-0.2009,-0.0261,0.1748,1079.3166,0.126514,-434.126891,-434.118883,-434.117939,-434.15936,30.477,-1615.809319622,-1625.004208999,-1633.894129002,-1506.061133067 -gdb_26601,Cc1c(=O)[nH]cnc1O,2.36784,1.8825,1.05552,3.5065,71.71,-0.2239,-0.0335,0.1904,1058.0838,0.114436,-454.036553,-454.028596,-454.027652,-454.069895,29.224,-1571.3923500751,-1579.7306896671,-1588.027613665,-1468.92954301 -gdb_26602,CC1=C(O)N=COC1=N,2.38112,1.88997,1.0605,2.7283,73.49,-0.2168,-0.0435,0.1733,1058.3224,0.113438,-453.996923,-453.98899,-453.988046,-454.029466,29.592,-1546.524168405,-1554.877568213,-1563.174492211,-1443.559981649 -gdb_26603,Cc1c(ncoc1=O)O,2.38356,1.90191,1.06476,3.5126,67.87,-0.2406,-0.0526,0.1879,1037.83,0.101208,-473.902702,-473.894832,-473.893888,-473.935624,28.566,-1499.670581411,-1507.174961542,-1514.878889535,-1403.681784699 -gdb_26604,NC1=C(N)C(=N)OC=C1,2.36682,1.87741,1.051,3.3647,80.2,-0.1765,-0.0184,0.158,1077.6585,0.126805,-434.103898,-434.095901,-434.094957,-434.135965,31.442,-1601.381005185,-1610.582797161,-1619.472717164,-1491.380560012 -gdb_26605,NC1=C(N)C(=N)OC=N1,2.42962,1.90465,1.07158,1.698,76.21,-0.1862,-0.0297,0.1565,1045.629,0.115276,-450.16761,-450.159756,-450.158812,-450.19965,30.337,-1492.756687249,-1501.159032759,-1509.455956757,-1389.1166733 -gdb_26606,c1c[nH]c(=O)c(c1N)N,2.34433,1.87468,1.0456,3.8793,78.08,-0.1806,-0.009,0.1716,1077.9323,0.127937,-434.145263,-434.137405,-434.136461,-434.177121,31.146,-1627.33791497,-1636.626930697,-1645.5168507,-1517.206320416 -gdb_26607,c1[nH]c(=O)c(c(n1)N)N,2.41165,1.89876,1.0662,2.1748,74.07,-0.1906,-0.0194,0.1712,1045.4214,0.11648,-450.206812,-450.199126,-450.198182,-450.238631,29.899,-1517.356295067,-1525.864062089,-1534.160986087,-1413.577601629 -gdb_26608,c1coc(=O)c(c1N)N,2.37394,1.88708,1.05569,4.9799,74.12,-0.1953,-0.0286,0.1667,1056.4725,0.114716,-454.00975,-454.001923,-454.000979,-454.041732,30.345,-1554.573226348,-1562.99314211,-1571.290066108,-1451.257007043 -gdb_26609,c1nc(c(c(=O)o1)N)N,2.43054,1.9158,1.07575,3.5387,69.97,-0.206,-0.0394,0.1666,1025.0768,0.103123,-470.073185,-470.065448,-470.064504,-470.105233,29.305,-1445.775088419,-1453.362299738,-1461.066227731,-1348.877658675 -gdb_26610,NC1=C(O)C(=N)NC=N1,2.42851,1.91128,1.07043,3.0334,76.06,-0.1785,-0.0134,0.1652,1043.5485,0.115715,-450.179028,-450.17138,-450.170436,-450.210715,30.329,-1499.921585011,-1508.453197375,-1516.750121373,-1396.060060385 -gdb_26611,NC1=C(O)C(=N)OC=C1,2.39398,1.89543,1.05895,3.2815,76.24,-0.1816,-0.0206,0.161,1054.4534,0.114235,-453.985828,-453.978106,-453.977162,-454.017635,30.478,-1539.56195605,-1548.047760257,-1556.344684255,-1436.13592267 -gdb_26612,NC1=C(O)C(=N)OC=N1,2.46102,1.91905,1.07905,1.8163,72.37,-0.191,-0.0322,0.1588,1023.0539,0.102664,-470.047873,-470.040281,-470.039337,-470.07964,29.492,-1429.891580611,-1437.569780735,-1445.273708728,-1332.817820838 -gdb_26613,c1coc(=O)c(c1N)O,2.40846,1.90142,1.06335,4.8227,70.27,-0.1986,-0.0307,0.1679,1033.55,0.102132,-473.890119,-473.882538,-473.881594,-473.921852,29.507,-1491.7746356641,-1499.4603658961,-1507.1642938891,-1395.039730751 -gdb_26614,c1nc(c(c(=O)o1)O)N,2.47034,1.92699,1.08304,3.3296,66.38,-0.2082,-0.0413,0.1669,1002.5467,0.090451,-489.952097,-489.944581,-489.943637,-489.983862,28.616,-1382.062217122,-1388.8995551861,-1396.0104871741,-1291.724766464 -gdb_26615,NC1=C([O-])C=CNC1=[NH2+],2.32782,1.87419,1.04382,6.0894,77.23,-0.1889,-0.004,0.1849,1079.7223,0.127576,-434.126738,-434.118674,-434.11773,-434.158794,31.485,-1615.713310745,-1624.873059618,-1633.762979621,-1505.705962973 -gdb_26616,c1c[nH]c(=O)c(c1O)N,2.36461,1.87358,1.04651,4.4725,74.64,-0.1778,-0.0097,0.1681,1058.4512,0.114769,-454.020336,-454.012493,-454.011549,-454.052194,30.817,-1561.216036622,-1569.62591224,-1577.922836238,-1457.822006201 -gdb_26617,NC1=C(O)C=COC1=N,2.38607,1.87809,1.05211,3.8018,76.64,-0.1755,-0.0195,0.1561,1057.8431,0.113606,-453.978712,-453.970713,-453.969769,-454.010798,31.144,-1535.096602006,-1543.40858622,-1551.705510218,-1431.845643637 -gdb_26618,c1coc(=O)c(c1O)N,2.39683,1.88666,1.0569,5.1213,70.9,-0.1917,-0.0306,0.1611,1036.7897,0.101639,-473.883478,-473.875721,-473.874776,-473.915382,29.929,-1487.6073483951,-1495.182637043,-1502.885937527,-1390.979747521 -gdb_26619,c1[nH]c(=O)c(c(n1)O)N,2.43782,1.89985,1.069,2.8113,70.64,-0.1907,-0.0227,0.168,1024.9366,0.103817,-470.08581,-470.078339,-470.077395,-470.117447,29.08,-1453.697389544,-1461.451518257,-1469.15544625,-1356.542053601 -gdb_26620,NC1=C(O)N=COC1=N,2.45371,1.90781,1.07458,2.0591,72.62,-0.1883,-0.0333,0.155,1024.8171,0.102596,-470.046145,-470.038528,-470.037583,-470.077947,29.541,-1428.807245059,-1436.469757458,-1444.173057942,-1331.755448101 -gdb_26621,c1nc(c(c(=O)o1)N)O,2.46167,1.91744,1.07918,3.2555,66.89,-0.2048,-0.044,0.1608,1004.1811,0.090516,-489.950456,-489.943008,-489.942064,-489.98219,28.403,-1381.032474853,-1387.9124835291,-1395.0234155171,-1290.675571416 -gdb_26622,OC1=C(O)C(=N)OC=C1,2.4049,1.89107,1.05863,4.1381,71.78,-0.1915,-0.0287,0.1627,1036.839,0.101462,-473.856018,-473.848416,-473.847472,-473.887838,29.428,-1470.3759512551,-1478.048503798,-1485.752431791,-1373.695639625 -gdb_26623,OC1=C(O)C(=N)OC=N1,2.47898,1.91565,1.0806,2.9327,67.78,-0.2052,-0.0429,0.1623,1004.4692,0.090383,-489.922149,-489.91489,-489.913946,-489.953741,27.913,-1363.26957759,-1370.268185467,-1377.379117455,-1272.823567875 -gdb_26624,c1nc(c(c(=O)o1)O)O,2.48947,1.92314,1.08498,2.9557,62.09,-0.2244,-0.0542,0.1702,984.2331,0.078332,-509.825143,-509.818054,-509.817109,-509.85667,26.784,-1314.6683780311,-1320.885109694,-1327.402418168,-1230.9191443641 -gdb_26625,Cc1c([nH]cc1C#C)C,3.2273,1.24858,0.91044,2.8164,90.13,-0.1956,0.0192,0.2148,1269.5695,0.146294,-364.836788,-364.827118,-364.826174,-364.871793,35.133,-1867.6512716461,-1877.5822290801,-1887.658141093,-1746.9957236531 -gdb_26626,Cc1c([nH]cc1C#N)C,3.2215,1.25498,0.91338,6.4589,83.61,-0.2203,-0.0024,0.2178,1241.2329,0.13646,-380.945594,-380.936386,-380.935442,-380.980582,32.618,-1787.3238445561,-1796.6555308951,-1806.138446903,-1673.0350028771 -gdb_26627,Cc1c(occ1C#C)C,3.27602,1.25175,0.91597,1.0018,85.24,-0.2118,-0.0021,0.2098,1249.47,0.133961,-384.705827,-384.696553,-384.695609,-384.740045,33.612,-1797.7430039921,-1807.0339022461,-1816.516818254,-1683.3311705491 -gdb_26628,Cc1c(occ1C#N)C,3.26838,1.25776,0.9186,4.4549,79.05,-0.2367,-0.0252,0.2115,1221.8377,0.12391,-400.812213,-400.803351,-400.802407,-400.846249,31.296,-1715.8970051221,-1724.5572568311,-1733.447176834,-1607.7483390081 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-gdb_26689,Cc1c(c(c([nH]1)O)N)O,2.27241,1.5817,0.94284,2.924,73.03,-0.1612,0.0453,0.2065,1202.0552,0.135181,-455.168579,-455.15872,-455.157776,-455.202658,35.993,-1653.8972333951,-1662.8191563571,-1672.3020723651,-1538.525938691 -gdb_26690,Cc1c(c(c([nH]1)C)O)O,2.28303,1.55171,0.93721,2.3607,77.69,-0.1739,0.0467,0.2205,1238.0367,0.145556,-439.122593,-439.112315,-439.111371,-439.157454,36.589,-1773.6447758651,-1783.192952809,-1793.268864822,-1652.386819232 -gdb_26691,Cc1c(c(c([nH]1)N)O)O,2.30376,1.56291,0.94229,1.6941,73.7,-0.1647,0.0505,0.2152,1205.521,0.134945,-455.16606,-455.156039,-455.155095,-455.200415,36.127,-1652.3165382241,-1661.136804728,-1670.619720736,-1537.1184360041 -gdb_26692,Cc1c(c(c(o1)N)O)O,2.30704,1.61138,0.95929,1.9525,69.8,-0.1873,0.0329,0.2203,1175.4841,0.1231,-475.044136,-475.034776,-475.033832,-475.077778,34.23,-1588.0790694031,-1596.425566612,-1605.315486615,-1479.171117399 -gdb_26693,Cc1c(c(c([nH]1)O)O)O,2.32062,1.56621,0.94358,1.4942,69.03,-0.1659,0.047,0.213,1182.2613,0.122415,-475.043658,-475.033876,-475.032931,-475.077664,35.301,-1587.7791201011,-1595.860808512,-1604.750101006,-1479.0995813731 -gdb_26694,Cc1c(c([nH]c1O)N)O,2.28575,1.56584,0.93939,1.7464,72.19,-0.1632,0.0477,0.2109,1202.2752,0.134273,-455.167423,-455.156936,-455.155992,-455.202848,36.638,-1653.171832991,-1661.699680301,-1671.182596309,-1538.6451654011 -gdb_26695,Cc1c(c([nH]c1O)O)C,2.246,1.55745,0.93274,1.2116,75.67,-0.1669,0.0553,0.2223,1229.9201,0.144839,-439.122802,-439.112198,-439.111253,-439.158447,36.994,-1773.775925246,-1783.119534256,-1793.19481876,-1653.0099356691 -gdb_26696,Cc1c(c([nH]c1O)O)N,2.28677,1.56567,0.93945,0.3979,72.39,-0.1583,0.0553,0.2135,1198.9083,0.134655,-455.165414,-455.155364,-455.15442,-455.199694,36.364,-1651.91116741,-1660.713236153,-1670.196152161,-1536.6660020151 -gdb_26697,Cc1c(c([nH]c1O)O)O,2.30226,1.56855,0.94073,1.6502,67.9,-0.1573,0.051,0.2083,1178.6741,0.121754,-475.042912,-475.032753,-475.031809,-475.077623,35.825,-1587.3109983871,-1595.156115905,-1604.046035908,-1479.0738535041 -gdb_26698,Cc1c(c(oc1O)N)N,2.26665,1.61543,0.9551,1.6922,73.16,-0.1707,0.0521,0.2228,1192.6843,0.135468,-455.169563,-455.159942,-455.158998,-455.203459,35.365,-1654.5147022511,-1663.585972355,-1673.0688883631,-1539.0285734 -gdb_26699,Cc1c(c(oc1O)N)O,2.25295,1.63099,0.95666,1.4191,69.27,-0.1789,0.0472,0.2261,1173.1287,0.122323,-475.042862,-475.033157,-475.032213,-475.077038,34.858,-1587.2796229371,-1595.409629541,-1604.299549544,-1478.7067607391 -gdb_26700,Cc1c(c(oc1O)O)C,2.23386,1.61296,0.95059,0.8968,72.23,-0.182,0.044,0.226,1200.473,0.133011,-458.999574,-458.989636,-458.988691,-459.034156,35.091,-1708.7201846891,-1717.5931619491,-1727.0754504481,-1594.024717178 -gdb_26701,Cc1c(c(oc1O)O)N,2.26247,1.62782,0.9564,0.7302,68.64,-0.1703,0.0512,0.2214,1170.1116,0.12243,-475.042826,-475.033094,-475.03215,-475.077197,34.703,-1587.2570326131,-1595.370096474,-1604.2600164771,-1478.80653467 -gdb_26702,c1(c(c(oc1N)N)N)N,2.29914,1.61281,0.96089,1.1152,73.81,-0.1748,0.0423,0.2172,1185.1544,0.13769,-451.336102,-451.326692,-451.325748,-451.369499,35.492,-1598.144313763,-1607.347360757,-1616.830276765,-1481.984867755 -gdb_26703,c1(c(c(oc1N)O)N)N,2.27199,1.63812,0.96141,1.4861,69.46,-0.1666,0.0528,0.2194,1162.845,0.124608,-471.211891,-471.202341,-471.201396,-471.245723,35.078,-1532.471731859,-1540.698374849,-1549.587667343,-1423.322816399 -gdb_26704,c1(c(c(oc1N)N)O)N,2.30235,1.62124,0.96161,0.9803,70.32,-0.1649,0.0494,0.2143,1164.874,0.124685,-471.210351,-471.200919,-471.199975,-471.243915,34.979,-1531.505367999,-1539.806057051,-1548.695977054,-1422.188280127 -gdb_26705,c1(c(c([nH]c1O)N)O)N,2.28016,1.59474,0.94796,2.4263,68.31,-0.1629,0.0449,0.2078,1170.7568,0.124647,-471.212353,-471.202808,-471.201863,-471.245893,35.456,-1532.761641017,-1540.991421552,-1549.880714046,-1423.429492929 -gdb_26706,c1(c(c([nH]c1N)N)O)O,2.31306,1.5752,0.94722,1.09,68.99,-0.1652,0.0517,0.2169,1174.3922,0.124233,-471.209865,-471.200043,-471.199099,-471.243909,35.697,-1531.200398625,-1539.256359167,-1548.14627917,-1422.184515073 -gdb_26707,c1(c(c(oc1N)N)O)O,2.33579,1.62322,0.9651,1.5237,66.23,-0.1696,0.0427,0.2123,1142.8012,0.112102,-491.087923,-491.078578,-491.077634,-491.121521,34.094,-1466.9516346421,-1474.418364233,-1482.715288231,-1364.393446209 -gdb_26708,c1(c(c([nH]c1N)O)O)O,2.3286,1.57911,0.94868,1.4237,64.39,-0.1673,0.045,0.2123,1151.1478,0.111751,-491.087388,-491.07787,-491.076926,-491.120967,34.831,-1466.615917327,-1473.9740878611,-1482.271011859,-1364.045806223 -gdb_26709,c1(c(c([nH]c1O)O)N)N,2.39879,1.5375,0.94634,2.2671,67.77,-0.1553,0.0572,0.2126,1169.0877,0.125021,-471.213606,-471.204235,-471.203291,-471.246948,35.03,-1533.547909794,-1541.886876895,-1550.776796898,-1424.091514924 -gdb_26710,c1(c(c([nH]c1O)O)O)N,2.34463,1.57325,0.94831,1.0856,64.82,-0.1607,0.0504,0.2111,1147.904,0.111538,-491.085867,-491.076345,-491.0754,-491.11949,34.899,-1465.661476138,-1473.017136636,-1481.313433125,-1363.11897543 -gdb_26711,c1(c(c(oc1O)O)N)N,2.28991,1.64088,0.96413,0.1922,65.29,-0.1716,0.0462,0.2178,1139.3517,0.111971,-491.085681,-491.07635,-491.075406,-491.119321,34.063,-1465.5447594641,-1473.020274181,-1481.317198179,-1363.012926409 -gdb_26712,c1(c(c([nH]c1O)O)O)O,2.36414,1.57209,0.94832,0.9365,60.13,-0.1576,0.0461,0.2037,1128.7059,0.098452,-510.962266,-510.952516,-510.951572,-510.996277,34.612,-1400.3716747241,-1406.695710426,-1414.399638419,-1304.810211641 -gdb_26713,Cc1c([nH]cc1C=O)C,3.1603,1.2009,0.87973,4.9764,83.78,-0.2123,-0.0262,0.1861,1295.5828,0.147264,-402.016204,-402.006909,-402.005964,-402.050575,33.239,-1843.5605736271,-1853.7262194271,-1863.801503931,-1722.2511612561 -gdb_26714,Cc1c(occ1C=O)C,3.17827,1.20936,0.88566,3.7161,78.74,-0.2281,-0.0456,0.1825,1275.2513,0.13458,-421.882728,-421.873674,-421.87273,-421.916771,32.027,-1772.0741208381,-1781.5024435631,-1790.985359571,-1657.2964496481 -gdb_26715,Cc1c(c(c[nH]1)C=O)N,3.27509,1.20248,0.88544,4.9362,81.03,-0.1901,-0.024,0.1661,1267.2678,0.136094,-418.060545,-418.051228,-418.050284,-418.094926,33.255,-1722.780778852,-1732.043439201,-1741.526355209,-1607.855015538 -gdb_26716,Cc1c(c(co1)C=O)N,3.29088,1.21109,0.8915,4.2129,75.89,-0.2076,-0.0444,0.1632,1247.2729,0.123668,-437.92671,-437.917796,-437.916852,-437.960483,31.826,-1651.0690503321,-1659.6960440641,-1668.585964067,-1542.499325679 -gdb_26717,Cc1c(c[nH]c1N)C=O,3.18798,1.20683,0.88436,4.8004,79.29,-0.2145,-0.0262,0.1883,1262.3522,0.136317,-418.061711,-418.052518,-418.051574,-418.09596,32.885,-1723.512454346,-1732.8529258111,-1742.335841819,-1608.503859844 -gdb_26718,Cc1c(coc1N)C=O,3.2121,1.21638,0.89138,3.6522,74.72,-0.2305,-0.0454,0.1852,1241.6725,0.123457,-437.929201,-437.920195,-437.919251,-437.963461,31.781,-1652.632175251,-1661.201438155,-1670.091358158,-1544.368047481 -gdb_26719,Cc1c(c(c[nH]1)C=O)O,3.32502,1.20398,0.88883,6.1972,76.65,-0.2044,-0.0236,0.1808,1247.8575,0.123629,-437.937837,-437.928769,-437.927825,-437.972163,32.216,-1658.0513429751,-1666.581700321,-1675.471620324,-1549.8286307991 -gdb_26720,Cc1c(c[nH]c1O)C=O,3.18843,1.21652,0.88539,4.5249,75.43,-0.1999,-0.0286,0.1713,1236.3344,0.123554,-437.939116,-437.930072,-437.929128,-437.97315,32.265,-1658.8539269861,-1667.399344548,-1676.289264551,-1550.447982182 -gdb_26721,c1c(c(c(o1)N)N)C=O,3.33272,1.21827,0.89768,4.1092,71.97,-0.2071,-0.0437,0.1633,1212.9045,0.113211,-453.974823,-453.966352,-453.965408,-454.007766,31.231,-1532.656219505,-1540.672019471,-1548.968943469,-1429.943036349 -gdb_26722,c1c(c(c([nH]1)N)O)C=O,3.34723,1.209,0.8924,3.4833,72.56,-0.2056,-0.0312,0.1744,1214.8847,0.112817,-453.983438,-453.97458,-453.973635,-454.017154,31.73,-1538.06220954,-1545.835163523,-1554.131460012,-1435.834090841 -gdb_26723,c1c(c(c(o1)N)O)C=O,3.39608,1.21895,0.90138,4.8209,67.71,-0.221,-0.0452,0.1758,1192.7901,0.101001,-473.852486,-473.84435,-473.843406,-473.885202,29.88,-1468.1595894671,-1475.4970522041,-1483.200980197,-1372.041525901 -gdb_26724,c1c(c(c([nH]1)O)N)C=O,3.31226,1.21311,0.89136,4.6117,72.51,-0.1926,-0.0268,0.1658,1209.4257,0.11291,-453.981573,-453.972901,-453.971956,-454.014671,31.855,-1536.891905255,-1544.781575912,-1553.077872401,-1434.275985994 -gdb_26725,c1c(c(c(o1)O)N)C=O,3.3327,1.22436,0.89888,3.5705,67.63,-0.2065,-0.0478,0.1587,1188.4571,0.100296,-473.848523,-473.840058,-473.839114,-473.881594,30.507,-1465.6727713001,-1472.803783576,-1480.507711569,-1369.777473429 -gdb_26726,c1c(c(c([nH]1)O)O)C=O,3.3655,1.21412,0.89469,5.8409,68.17,-0.2056,-0.0272,0.1783,1189.942,0.10053,-473.857738,-473.849378,-473.848434,-473.890528,30.747,-1471.4552667351,-1478.652167456,-1486.356095449,-1375.3836388351 -gdb_26727,Cc1ccn(c1C)C=O,3.22692,1.26213,0.91761,3.0127,83.69,-0.2152,-0.0321,0.183,1252.8471,0.147371,-402.019665,-402.010699,-402.009755,-402.053476,32.607,-1845.732382276,-1856.104478537,-1866.18039055,-1724.071564865 -gdb_26728,Cc1c(n(cn1)C=O)C,3.25866,1.27778,0.92845,3.4551,78.75,-0.2306,-0.0478,0.1828,1226.2442,0.135917,-418.078438,-418.069656,-418.068712,-418.111996,31.441,-1734.008797389,-1743.6071750531,-1753.0900910611,-1618.566594168 -gdb_26729,Cc1c(ccn1C=O)N,3.24783,1.27549,0.92213,3.7846,81.23,-0.1922,-0.0273,0.1649,1217.9586,0.136478,-418.065039,-418.056199,-418.055255,-418.098493,32.486,-1725.6008042981,-1735.16278644,-1744.645702448,-1610.0933401411 -gdb_26730,Cc1ccn(c1N)C=O,3.31939,1.2673,0.92635,3.9771,79.71,-0.208,-0.0261,0.1819,1224.0275,0.136284,-418.065809,-418.056845,-418.055901,-418.09962,32.429,-1726.083986228,-1735.568157254,-1745.051073262,-1610.8005427841 -gdb_26731,Cc1c(n(cn1)C=O)N,3.35155,1.28147,0.93658,4.1175,74.69,-0.2251,-0.0421,0.183,1198.2192,0.124738,-434.123945,-434.115086,-434.114142,-434.157856,31.284,-1613.960678108,-1622.6215573261,-1631.511477329,-1505.117359531 -gdb_26732,Cc1c(ncn1C=O)N,3.2798,1.29254,0.93376,3.5996,76.39,-0.2007,-0.0442,0.1565,1191.3013,0.125098,-434.127088,-434.118441,-434.117497,-434.160352,31.248,-1615.932938895,-1624.726850021,-1633.616770024,-1506.683621995 -gdb_26733,Cc1c(ccn1C=O)O,3.26825,1.27859,0.92435,2.706,76.31,-0.2034,-0.0328,0.1706,1193.4457,0.123931,-437.942992,-437.934356,-437.933411,-437.976158,31.521,-1661.2861518701,-1670.087593104,-1678.976885598,-1552.335529254 -gdb_26734,Cc1ccn(c1O)C=O,3.41022,1.26906,0.93022,4.0088,75.68,-0.2016,-0.0263,0.1754,1203.3933,0.123462,-437.943444,-437.934528,-437.933584,-437.97758,31.723,-1661.569785938,-1670.195524652,-1679.085444655,-1553.227847052 -gdb_26735,Cc1c(n(cn1)C=O)O,3.44724,1.28254,0.94022,3.868,71,-0.2175,-0.0433,0.1741,1177.7054,0.112023,-454.00039,-453.991698,-453.990753,-454.034064,30.511,-1548.699742108,-1556.576862585,-1564.873159074,-1446.445268031 -gdb_26736,Cc1c(ncn1C=O)O,3.29891,1.29715,0.93651,2.0107,71.52,-0.2148,-0.0506,0.1642,1166.635,0.112881,-454.007717,-453.999453,-453.998508,-454.040553,29.95,-1553.2975005511,-1561.4431948801,-1569.7394913691,-1450.517173932 -gdb_26737,c1cn(c(c1N)N)C=O,3.33375,1.27975,0.93046,4.781,76.88,-0.1935,-0.0215,0.172,1189.8653,0.12568,-434.110906,-434.102304,-434.10136,-434.143816,32.201,-1605.778588257,-1614.600737288,-1623.490657291,-1496.307133171 -gdb_26738,c1nc(c(n1C=O)N)N,3.36618,1.29574,0.94134,4.5196,71.96,-0.2017,-0.0383,0.1634,1163.8751,0.114278,-450.172317,-450.163878,-450.162934,-450.205183,30.966,-1495.710372112,-1503.745624857,-1512.042548855,-1392.588680597 -gdb_26739,c1cn(c(c1O)N)C=O,3.35005,1.2822,0.9319,3.7975,71.9,-0.2051,-0.0271,0.178,1166.4504,0.112921,-453.988036,-453.979376,-453.978432,-454.021586,31.243,-1540.9474959221,-1548.844696687,-1557.141620685,-1438.615210729 -gdb_26740,c1cn(c(c1N)O)C=O,3.39653,1.28059,0.93373,3.4877,73.28,-0.1939,-0.0275,0.1664,1169.9942,0.113071,-453.986851,-453.978451,-453.977506,-454.019618,31.175,-1540.203897757,-1548.264250862,-1556.560547351,-1437.380273017 -gdb_26741,c1nc(c(n1C=O)O)N,3.49929,1.29219,0.94844,3.0944,66.84,-0.2172,-0.0446,0.1726,1142.049,0.102045,-470.048927,-470.040835,-470.03989,-470.0816,29.435,-1430.552975097,-1437.917420721,-1445.620721205,-1334.047738478 -gdb_26742,c1nc(c(n1C=O)N)O,3.38284,1.29981,0.94376,2.8314,67.04,-0.217,-0.0452,0.1718,1139.8253,0.102005,-470.052456,-470.044261,-470.043317,-470.085305,29.614,-1432.767454358,-1440.067266555,-1447.771194548,-1336.372659323 -gdb_26743,c1cn(c(c1O)O)C=O,3.4521,1.2829,0.93674,3.7005,67.86,-0.1971,-0.0295,0.1676,1144.864,0.10029,-473.86343,-473.8551,-473.854156,-473.89622,30.456,-1475.027047963,-1482.242773954,-1489.946701947,-1378.955420063 -gdb_26744,c1nc(c(n1C=O)O)O,3.48506,1.3008,0.94724,2.6416,63.5,-0.2028,-0.0475,0.1553,1118.7362,0.088748,-489.926105,-489.917788,-489.916844,-489.959109,29.362,-1365.7520031941,-1372.086706549,-1379.197638537,-1276.1920361871 -gdb_26745,Cc1cc2n(c1C)CC2,3.0034,1.45077,1.00401,1.8157,89.79,-0.1831,0.0557,0.2387,1217.5996,0.171294,-366.028878,-366.019731,-366.018786,-366.063441,33.11,-1987.846855542,-1999.883105671,-2011.144382185,-1853.5429867991 -gdb_26746,Cc1c(n2c(n1)CC2)C,2.99667,1.49405,1.02294,3.4972,85.1,-0.198,0.0473,0.2453,1186.18,0.159933,-382.090785,-382.081816,-382.080871,-382.125579,31.947,-1878.089883861,-1889.3486503391,-1900.016930848,-1750.3083436641 -gdb_26747,Cc1c(cc2n1CC2)N,3.04832,1.46683,1.01574,1.1927,86.19,-0.1676,0.0508,0.2183,1179.6178,0.160497,-382.072558,-382.06359,-382.062646,-382.106602,32.873,-1866.652277318,-1877.911671305,-1888.580579323,-1738.400105371 -gdb_26748,Cc1cc2n(c1N)CC2,3.08776,1.45161,1.01186,1.0256,85.83,-0.179,0.0607,0.2397,1188.9238,0.160369,-382.072723,-382.063587,-382.062643,-382.107934,32.83,-1866.755816303,-1877.909788778,-1888.578696796,-1739.235947359 -gdb_26749,Cc1c(cc2n1CC2)O,3.05973,1.47401,1.01904,1.8013,81.84,-0.174,0.0466,0.2206,1155.1966,0.147997,-401.951642,-401.942921,-401.941977,-401.985107,31.994,-1803.0473375691,-1813.5731735351,-1823.649085548,-1681.1694020441 -gdb_26750,Cc1cc2n(c1O)CC2,3.14356,1.46228,1.02259,0.6647,81.84,-0.172,0.0547,0.2267,1161.4063,0.148037,-401.950278,-401.941593,-401.940649,-401.983745,31.904,-1802.191415293,-1812.739841583,-1822.815753596,-1680.314734786 -gdb_26751,Cc1c(n2c(n1)CC2)O,3.12319,1.51012,1.04295,2.3079,77.31,-0.1875,0.0434,0.2309,1128.7905,0.136537,-418.010632,-418.002124,-418.00118,-418.04405,30.772,-1691.459922135,-1701.230237265,-1710.713153273,-1575.9298676541 -gdb_26752,Cc1c(nc2n1CC2)O,3.04224,1.52667,1.04074,2.9083,77.27,-0.1849,0.0342,0.2191,1123.0825,0.137138,-418.019685,-418.011416,-418.010472,-418.052699,30.384,-1697.140761112,-1707.061050893,-1716.543966901,-1581.3571929951 -gdb_26753,c1c2n(c(c1O)N)CC2,3.12791,1.47928,1.02755,0.969,77.71,-0.1706,0.0498,0.2205,1126.1238,0.137109,-417.994702,-417.985985,-417.985041,-418.028835,31.647,-1681.4637037651,-1691.102869514,-1700.585785522,-1566.382318219 -gdb_26754,c1c2n(c(c1N)O)CC2,3.17236,1.47536,1.03442,1.4672,78.35,-0.1681,0.0434,0.2116,1124.279,0.137443,-417.993185,-417.984911,-417.983967,-418.025719,31.431,-1680.511772612,-1690.428924848,-1699.911840856,-1564.427000175 -gdb_26755,C1Cn2c1nc(c2O)N,3.24844,1.50671,1.05349,1.4627,73.18,-0.1867,0.043,0.2297,1094.0559,0.126692,-434.059775,-434.051894,-434.05095,-434.092181,29.616,-1573.693425578,-1582.968008598,-1591.857928601,-1463.905705956 -gdb_26756,C1Cn2c1nc(c2N)O,3.10901,1.52876,1.04742,1.9492,73.01,-0.1859,0.0382,0.2241,1095.5036,0.126263,-434.062252,-434.054055,-434.053111,-434.095342,30.061,-1575.247765371,-1584.324055547,-1593.21397555,-1465.889261905 -gdb_26757,OC1=C(O)N2CCC2=C1,3.20155,1.47981,1.03864,3.2363,73.66,-0.1795,0.0361,0.2156,1099.3124,0.125203,-437.870813,-437.862948,-437.862004,-437.902935,30.154,-1615.993179759,-1625.2784304321,-1634.168350435,-1506.387437747 -gdb_26758,C1Cn2c1nc(c2O)O,3.16361,1.54463,1.06165,1.5659,69.38,-0.1767,0.0282,0.2049,1065.4307,0.113481,-453.937193,-453.929205,-453.92826,-453.969587,29.463,-1509.043055835,-1517.361942648,-1525.658239137,-1405.985370238 -gdb_26759,Cc1cc([nH]c1C)C#C,3.51789,1.08126,0.83564,1.8856,94.62,-0.1897,0.004,0.1938,1372.4289,0.146284,-364.837602,-364.827929,-364.826984,-364.872811,35.032,-1868.1620639721,-1878.0911388791,-1888.166423383,-1747.6345278151 -gdb_26760,Cc1cc([nH]c1C)C#N,3.53214,1.0831,0.83755,5.1305,87.29,-0.2172,-0.0178,0.1994,1341.6623,0.136336,-380.943925,-380.934714,-380.93377,-380.978746,32.604,-1786.276532035,-1795.6063358471,-1805.089251855,-1671.8828963531 -gdb_26761,Cc1cc(oc1C)C#C,3.52625,1.11112,0.85385,1.4635,90.48,-0.2035,-0.0138,0.1897,1337.0209,0.133832,-384.706509,-384.697258,-384.696313,-384.740699,33.553,-1798.17096513,-1807.4762960911,-1816.95858459,-1683.7415614351 -gdb_26762,Cc1cc(oc1C)C#N,3.5216,1.11461,0.85564,5.4748,83.22,-0.2333,-0.0377,0.1957,1307.3959,0.123721,-400.8104,-400.801539,-400.800595,-400.844516,31.267,-1714.7593313051,-1723.4202105231,-1732.310130526,-1606.6608659111 -gdb_26763,Cc1c(nc([nH]1)C#C)C,3.50423,1.12534,0.86091,3.6099,89.91,-0.2047,-0.0105,0.1941,1326.3177,0.134938,-380.896683,-380.887364,-380.88642,-380.931114,33.63,-1756.631751857,-1765.893784697,-1775.376700705,-1641.993387665 -gdb_26764,Cc1c(nc([nH]1)C#N)C,3.50008,1.12911,0.86286,6.0417,82.98,-0.2323,-0.0346,0.1976,1296.7003,0.124735,-397.000414,-396.991469,-396.990524,-397.034853,31.399,-1673.119716592,-1681.727257545,-1690.616550039,-1564.863746439 -gdb_26765,Cc1c(oc(n1)C#C)C,3.49582,1.15812,0.87942,1.9654,85.69,-0.2213,-0.0305,0.1908,1291.9176,0.12244,-400.766523,-400.757548,-400.756604,-400.800336,32.257,-1687.226118912,-1695.815462104,-1704.705382107,-1578.9375182911 -gdb_26766,Cc1c(oc(n1)C#N)C,3.49119,1.1616,0.88114,5.645,78.91,-0.2503,-0.0565,0.1938,1263.6007,0.112076,-416.867288,-416.858659,-416.857715,-416.901,30.185,-1601.852891953,-1609.770173006,-1618.067097004,-1499.87828689 -gdb_26767,Cc1c(cc([nH]1)C#C)N,3.6456,1.08176,0.84021,1.6895,91.59,-0.1767,0.0052,0.1819,1338.4452,0.135455,-380.881398,-380.871929,-380.870985,-380.915465,34.897,-1747.040276792,-1756.2081832821,-1765.69109929,-1632.173499324 -gdb_26768,Cc1c(cc([nH]1)C#N)N,3.64705,1.08563,0.8424,5.1962,84.46,-0.1988,-0.0164,0.1824,1307.2548,0.125532,-396.987976,-396.978988,-396.978044,-397.021774,32.479,-1665.31475965,-1673.8953177161,-1682.785237719,-1556.656556228 -gdb_26769,Cc1c(cc(o1)C#C)N,3.59094,1.11871,0.85855,2.2158,87.63,-0.1888,-0.0127,0.1761,1302.8364,0.12293,-400.750089,-400.740999,-400.740055,-400.783881,33.39,-1676.913636006,-1685.430815663,-1694.320735666,-1568.611857696 -gdb_26770,Cc1c(cc(o1)C#N)N,3.59095,1.12226,0.86058,6.0381,80.56,-0.2122,-0.0363,0.1759,1273.0318,0.112828,-416.85414,-416.845466,-416.844521,-416.887772,31.115,-1593.602403621,-1601.491446769,-1609.787743258,-1491.577597838 -gdb_26771,Cc1c(nc([nH]1)C#C)N,3.6075,1.13024,0.86675,3.1888,87.51,-0.1851,-0.0097,0.1754,1292.0737,0.124309,-396.944465,-396.935412,-396.934468,-396.978025,33.329,-1638.011215551,-1646.550985532,-1655.440905535,-1529.2036649871 -gdb_26772,Cc1c(nc([nH]1)C#N)N,3.60918,1.1342,0.86904,5.9612,80.7,-0.2074,-0.033,0.1744,1262.0492,0.114179,-413.048482,-413.039865,-413.038921,-413.081815,31.072,-1554.67864786,-1562.6028315121,-1570.89975551,-1452.1060267201 -gdb_26773,Cc1c(nc(o1)C#C)N,3.55684,1.16817,0.88533,2.0392,83.4,-0.1985,-0.0301,0.1685,1257.6729,0.11162,-416.813561,-416.804719,-416.803774,-416.84712,32.048,-1568.13871591,-1575.922337546,-1584.218634035,-1466.0681019701 -gdb_26774,Cc1c(nc(o1)C#N)N,3.55771,1.17172,0.88734,5.8936,76.78,-0.2216,-0.0555,0.1661,1229.0935,0.101255,-432.914613,-432.906139,-432.905195,-432.948004,29.995,-1482.945584034,-1490.070948729,-1497.774876722,-1387.146922549 -gdb_26775,Cc1cc([nH]c1N)C#C,3.64048,1.08206,0.8406,2.4101,91.41,-0.1774,0.0095,0.1869,1340.1983,0.135481,-380.88291,-380.873483,-380.872539,-380.916949,34.826,-1747.9890704,-1757.183332268,-1766.666248276,-1633.10472268 -gdb_26776,Cc1cc([nH]c1N)C#N,3.65741,1.08518,0.84275,6.0579,84.6,-0.1985,-0.0103,0.1882,1308.6277,0.125541,-396.989977,-396.981023,-396.980079,-397.023751,32.46,-1666.570405159,-1675.172298531,-1684.062218534,-1557.8971415211 -gdb_26777,Cc1c([nH]c(n1)C#C)N,3.60139,1.12802,0.866,3.6911,86.7,-0.193,-0.0061,0.1869,1294.1648,0.124058,-396.941094,-396.931961,-396.931016,-396.974942,33.394,-1635.895882712,-1644.385451973,-1653.274744467,-1527.2690547401 -gdb_26778,Cc1c([nH]c(n1)C#N)N,3.61175,1.13184,0.86823,6.7886,80.45,-0.2139,-0.0285,0.1854,1263.8134,0.113872,-413.04544,-413.036724,-413.03578,-413.079092,31.209,-1552.769765482,-1560.631825743,-1568.928749741,-1450.3973197131 -gdb_26779,Cc1cc(oc1N)C#C,3.66532,1.11275,0.85906,2.3738,88.47,-0.1805,-0.0028,0.1777,1304.6095,0.122844,-400.753931,-400.744731,-400.743787,-400.787937,33.564,-1679.324525584,-1687.772679251,-1696.662599254,-1571.1570342 -gdb_26780,Cc1cc(oc1N)C#N,3.67559,1.11582,0.86129,6.3835,81.37,-0.2052,-0.0248,0.1804,1274.2522,0.112826,-416.859114,-416.850364,-416.84942,-416.893136,31.21,-1596.723633387,-1604.564985851,-1612.861909849,-1494.9435561141 -gdb_26781,Cc1c(oc(n1)C#C)N,3.59822,1.1635,0.88493,3.1251,84.3,-0.1957,-0.0217,0.174,1259.3618,0.111349,-416.812599,-416.803682,-416.802738,-416.846388,32.25,-1567.535052252,-1575.271610713,-1583.568534711,-1465.608765382 -gdb_26782,Cc1c(oc(n1)C#N)N,3.60391,1.16687,0.88708,6.7833,77.73,-0.22,-0.0459,0.174,1230.3947,0.101066,-432.91458,-432.906068,-432.905124,-432.948166,30.148,-1482.924876237,-1490.02639559,-1497.730323583,-1387.248579007 -gdb_26783,Cc1c(cc([nH]1)C#C)O,3.68359,1.08364,0.84172,0.6338,87.35,-0.1823,0.0006,0.1829,1314.3938,0.122793,-400.760112,-400.750792,-400.749848,-400.794125,34.068,-1683.2031587131,-1691.5760113,-1700.465931303,-1575.040059892 -gdb_26784,Cc1c(cc([nH]1)C#N)O,3.6876,1.0869,0.84389,4.0051,80.26,-0.2076,-0.0218,0.1858,1283.5639,0.112877,-416.866084,-416.857244,-416.8563,-416.899909,31.592,-1601.0973711171,-1608.882247771,-1617.179171769,-1499.193674571 -gdb_26785,Cc1c(cc(o1)C#C)O,3.66106,1.1158,0.85975,1.5448,83.44,-0.1969,-0.0184,0.1786,1279.6588,0.11026,-420.627445,-420.618474,-420.61753,-420.661141,32.507,-1612.2243607051,-1619.927661189,-1628.224585187,-1510.599905664 -gdb_26786,Cc1c(nc([nH]1)C#C)O,3.64621,1.13326,0.86924,2.6553,83.26,-0.1937,-0.0157,0.1781,1268.09,0.112054,-416.825935,-416.81723,-416.816286,-416.859208,32.116,-1575.9035122761,-1583.773102645,-1592.070026643,-1473.6534307621 -gdb_26787,Cc1c(nc([nH]1)C#N)O,3.65131,1.1366,0.8715,4.712,76.46,-0.2191,-0.0398,0.1793,1238.3668,0.10187,-432.929231,-432.920929,-432.919985,-432.962383,29.846,-1492.1185105961,-1499.351806839,-1507.055734832,-1396.16987446 -gdb_26788,Cc1c(nc(o1)C#C)O,3.60606,1.16915,0.88779,0.5289,79.25,-0.2105,-0.037,0.1735,1234.0864,0.09941,-436.693457,-436.685019,-436.684075,-436.7265,30.759,-1505.0433134691,-1512.191895997,-1519.89582399,-1409.386469018 -gdb_26789,Cc1c(nc(o1)C#N)O,3.61072,1.17201,0.88972,4.3495,72.65,-0.2368,-0.0632,0.1736,1205.8245,0.08902,-452.793621,-452.785542,-452.784598,-452.826516,28.683,-1419.292953601,-1425.777631607,-1432.888563595,-1329.920611785 -gdb_26790,Cc1cc([nH]c1O)C#C,3.68647,1.08457,0.84242,1.913,86.63,-0.1796,0.0101,0.1897,1317.0297,0.122794,-400.761278,-400.751992,-400.751048,-400.79541,34.001,-1683.934834207,-1692.3290221,-1701.2189421031,-1575.846408957 -gdb_26791,Cc1cc([nH]c1O)C#N,3.69167,1.08789,0.8447,5.7947,79.52,-0.2067,-0.0119,0.1947,1285.9662,0.112984,-416.867826,-416.85907,-416.858126,-416.901603,31.447,-1602.190491795,-1610.028079205,-1618.3250032031,-1500.2566748171 -gdb_26792,Cc1c([nH]c(n1)C#C)O,3.62962,1.13253,0.86785,2.967,82.29,-0.1948,-0.0067,0.1881,1270.7406,0.111347,-416.818543,-416.809546,-416.808602,-416.852626,32.568,-1571.264965748,-1578.951323489,-1587.248247487,-1469.523166524 -gdb_26793,Cc1c([nH]c(n1)C#N)O,3.62745,1.13673,0.87019,6.2183,75.6,-0.2217,-0.0309,0.1907,1240.9312,0.101203,-432.922428,-432.913838,-432.912894,-432.956874,30.239,-1487.8495668691,-1494.90214052,-1502.606068513,-1392.7129273791 -gdb_26794,c1c([nH]c(c1N)N)C#N,3.82234,1.08147,0.84795,5.2977,80.93,-0.1958,-0.0099,0.1859,1275.1782,0.115164,-413.034779,-413.026239,-413.025295,-413.067721,31.775,-1546.079892033,-1554.052393878,-1562.349317876,-1443.261914874 -gdb_26795,C#Cc1cc(c(o1)N)N,3.75074,1.11507,0.86451,1.4558,83.48,-0.1887,-0.0134,0.1753,1270.7097,0.112504,-416.797814,-416.789157,-416.788213,-416.830716,32.763,-1558.257331687,-1566.157042488,-1574.453966486,-1455.774444334 -gdb_26796,c1c(oc(c1N)N)C#N,3.81805,1.11311,0.8664,6.0747,77.84,-0.204,-0.0256,0.1784,1241.4884,0.102424,-432.902935,-432.89467,-432.893726,-432.935682,30.533,-1475.617533932,-1482.8740480081,-1490.577976001,-1379.414756651 -gdb_26797,C#Cc1[nH]c(c(n1)N)N,3.7752,1.12494,0.87214,2.843,83.63,-0.1866,-0.0057,0.1809,1260.3061,0.113711,-412.988692,-412.979927,-412.978983,-413.021825,32.72,-1517.15988475,-1524.99119707,-1533.288121068,-1414.46176181 -gdb_26798,C(#N)c1[nH]c(c(n1)N)N,3.78456,1.12881,0.87462,5.8311,77.17,-0.2087,-0.0282,0.1805,1229.9209,0.103499,-429.093283,-429.084926,-429.083982,-429.126218,30.518,-1434.187507225,-1441.385662964,-1449.089590957,-1337.74251147 -gdb_26799,C#Cc1nc(c(o1)N)N,3.75258,1.15994,0.89102,2.0388,80.67,-0.1947,-0.0228,0.1719,1226.4585,0.100992,-432.85946,-432.850957,-432.850013,-432.892353,31.54,-1448.336580157,-1455.443747091,-1463.147675084,-1352.22541919 -gdb_26800,C(#N)c1nc(c(o1)N)N,3.75833,1.16372,0.89334,5.992,74.22,-0.2181,-0.0468,0.1712,1197.3243,0.090626,-448.96154,-448.953407,-448.952463,-448.994263,29.484,-1363.788527533,-1370.238692544,-1377.349624532,-1273.948064003 -gdb_26801,C#Cc1cc(c([nH]1)N)O,3.76498,1.08713,0.84658,0.9275,83.31,-0.177,0.0045,0.1815,1282.9299,0.112,-416.804316,-416.79516,-416.794216,-416.837966,33.707,-1562.337395205,-1569.923979015,-1578.220903013,-1460.323884584 -gdb_26802,c1c([nH]c(c1O)N)C#N,3.79438,1.0897,0.84899,4.9125,77.05,-0.1964,-0.0163,0.1801,1251.3568,0.102022,-432.910838,-432.902153,-432.901209,-432.944161,31.344,-1480.5767375591,-1487.569697855,-1495.273625848,-1384.735405462 -gdb_26803,C#Cc1cc(c(o1)N)O,3.80596,1.11516,0.86508,1.6474,81.07,-0.1803,-0.0082,0.1721,1248.1335,0.099366,-436.672833,-436.664076,-436.663132,-436.705979,32.351,-1492.1015678531,-1499.04997501,-1506.753903003,-1396.509356829 -gdb_26804,C#Cc1[nH]c(c(n1)O)N,3.68006,1.13985,0.87433,1.8782,78.15,-0.1959,-0.0133,0.1826,1237.0406,0.101138,-432.869595,-432.860927,-432.859983,-432.903478,31.685,-1454.696383872,-1461.700011821,-1469.403939814,-1359.206456815 -gdb_26805,C(#N)c1[nH]c(c(n1)O)N,3.71476,1.14239,0.87678,5.1936,72.8,-0.2123,-0.0361,0.1762,1206.4813,0.090953,-448.973077,-448.964905,-448.963961,-449.005952,29.569,-1371.028098866,-1377.453791026,-1384.564723014,-1281.283016704 -gdb_26806,C#Cc1nc(c(o1)N)O,3.71762,1.17266,0.89302,1.7174,77.78,-0.1894,-0.0297,0.1597,1201.9737,0.088221,-452.737147,-452.728717,-452.727773,-452.770025,30.855,-1383.855010335,-1390.119432682,-1397.23036467,-1294.472000866 -gdb_26807,C(#N)c1nc(c(o1)N)O,3.72847,1.17644,0.89529,5.6276,71.7,-0.2104,-0.0529,0.1575,1172.8559,0.077852,-468.838657,-468.830611,-468.829666,-468.871295,28.832,-1298.949277581,-1304.565483131,-1311.082791605,-1215.793039919 -gdb_26808,C#Cc1cc(c([nH]1)O)N,3.93808,1.07579,0.84877,1.3215,82.64,-0.1787,0.0095,0.1882,1282.2471,0.112954,-416.807599,-416.799009,-416.798065,-416.840359,32.811,-1564.397507252,-1572.339261156,-1580.636185154,-1461.825513621 -gdb_26809,c1c([nH]c(c1N)O)C#N,3.9418,1.0794,0.8512,5.1943,75.62,-0.206,-0.0127,0.1933,1251.1114,0.103062,-432.914273,-432.906175,-432.905231,-432.946802,30.274,-1482.732230974,-1490.093539053,-1497.797467046,-1386.392656731 -gdb_26810,C#Cc1[nH]c(c(n1)N)O,3.86248,1.12453,0.87498,1.7198,78.37,-0.1946,-0.008,0.1866,1236.4113,0.101496,-432.867475,-432.859125,-432.858181,-432.90014,31.423,-1453.366064792,-1460.569240603,-1468.273168596,-1357.111831773 -gdb_26811,C(#N)c1[nH]c(c(n1)N)O,3.86726,1.12819,0.87745,5.1929,71.72,-0.2218,-0.0322,0.1897,1206.5314,0.091317,-448.97141,-448.963478,-448.962534,-449.003894,29.116,-1369.982041363,-1376.558335683,-1383.669267671,-1279.991603182 -gdb_26812,C#Cc1cc(c(o1)O)N,3.76643,1.12069,0.86526,1.4049,80.05,-0.1801,-0.0094,0.1707,1249.0194,0.09923,-436.673395,-436.664365,-436.663421,-436.707571,32.382,-1492.4542279111,-1499.231325111,-1506.935253104,-1397.508351157 -gdb_26813,C#Cc1cc(c([nH]1)O)O,3.88133,1.08423,0.84877,1.4785,78.82,-0.1776,0.0061,0.1837,1259.4225,0.099547,-436.681535,-436.672771,-436.671827,-436.714534,32.755,-1497.5621511711,-1504.506165765,-1512.210093758,-1401.877696324 -gdb_26814,c1c([nH]c(c1O)O)C#N,3.88468,1.08843,0.85133,5.0543,72.01,-0.2033,-0.0163,0.187,1228.2081,0.089671,-452.787835,-452.779571,-452.778626,-452.820593,30.213,-1415.662186527,-1422.030775368,-1429.141079847,-1326.203875978 -gdb_26815,C#Cc1[nH]c(c(n1)O)O,3.76286,1.14092,0.87547,1.7521,75.48,-0.1843,-0.0111,0.1732,1213.013,0.088313,-452.745069,-452.736608,-452.735664,-452.777813,31.321,-1388.826136633,-1395.071106201,-1402.182038189,-1299.359040958 -gdb_26816,C(#N)c1[nH]c(c(n1)O)O,3.77573,1.14449,0.87827,5.035,68.9,-0.2099,-0.0352,0.1747,1182.968,0.078264,-468.848678,-468.840716,-468.839772,-468.881125,28.899,-1305.2375452701,-1310.906461576,-1317.424397559,-1221.9614533891 -gdb_26817,Cc1cc([nH]c1C)C=O,3.35717,1.10822,0.84189,3.4453,88.04,-0.2131,-0.0378,0.1753,1352.1741,0.147219,-402.024217,-402.014886,-402.013941,-402.05924,32.995,-1848.5888032441,-1858.7318587201,-1868.807143224,-1727.6885267411 -gdb_26818,Cc1cc(oc1C)C=O,3.36044,1.12588,0.85225,4.6198,83.66,-0.2299,-0.0516,0.1783,1328.1577,0.134418,-421.886848,-421.877769,-421.876825,-421.921291,31.92,-1774.6594579181,-1784.0720929181,-1793.555008926,-1660.1327903281 -gdb_26819,Cc1c(nc([nH]1)C=O)C,3.34633,1.11628,0.84585,6.2382,84.32,-0.2276,-0.0525,0.1751,1334.2069,0.135151,-418.073531,-418.0643,-418.063356,-418.108683,32.14,-1730.929610726,-1740.2462368491,-1749.729152857,-1616.487656851 -gdb_26820,Cc1c(oc(n1)C=O)C,3.32702,1.17078,0.87544,4.0724,79.17,-0.2444,-0.0693,0.1751,1285.8809,0.122876,-437.946539,-437.937664,-437.936719,-437.980665,30.855,-1663.511926293,-1672.163392876,-1681.05268537,-1555.163712317 -gdb_26821,Cc1c(cc([nH]1)C=O)N,3.47668,1.07571,0.82701,4.9254,86.24,-0.1947,-0.0348,0.16,1343.7307,0.136112,-418.063555,-418.054404,-418.05346,-418.09751,33.122,-1724.669580942,-1734.036407785,-1743.519323793,-1609.476498794 -gdb_26822,Cc1c(cc(o1)C=O)N,3.41414,1.13404,0.85678,5.2673,81.33,-0.2077,-0.05,0.1576,1292.9925,0.123508,-437.930724,-437.921838,-437.920894,-437.964644,31.764,-1653.587871458,-1662.232435442,-1671.122355445,-1545.1103906281 -gdb_26823,Cc1c(nc([nH]1)C=O)N,3.46486,1.12031,0.85233,6.1231,82.82,-0.2029,-0.0493,0.1536,1298.971,0.124699,-434.122675,-434.113851,-434.112906,-434.156304,31.761,-1613.163741678,-1621.846583711,-1630.735876205,-1504.143465563 -gdb_26824,Cc1c(nc(o1)C=O)N,3.41475,1.1552,0.86887,5.2346,78.21,-0.216,-0.0679,0.148,1266.4521,0.11198,-453.991691,-453.983015,-453.982071,-454.02533,30.672,-1543.241041317,-1551.1282019381,-1559.425125936,-1440.964604425 -gdb_26825,Cc1cc([nH]c1N)C=O,3.49491,1.11153,0.84863,4.6277,86.37,-0.1907,-0.0271,0.1636,1317.3664,0.136497,-418.071773,-418.062764,-418.06182,-418.105574,32.903,-1729.826449904,-1739.2823830251,-1748.765299033,-1614.53673137 -gdb_26826,Cc1c([nH]c(n1)C=O)N,3.44189,1.11953,0.8507,7.0205,82.52,-0.2076,-0.0451,0.1626,1300.0715,0.124338,-434.119214,-434.110277,-434.109333,-434.153131,31.962,-1610.991933029,-1619.603866545,-1628.493786548,-1502.152379506 -gdb_26827,Cc1cc(oc1N)C=O,3.52332,1.12643,0.85871,5.5872,82.67,-0.2013,-0.0376,0.1638,1294.4062,0.123614,-437.937446,-437.928588,-437.927644,-437.971558,31.786,-1657.8059869561,-1666.468121192,-1675.358041195,-1549.448987854 -gdb_26828,Cc1c(oc(n1)C=O)N,3.45326,1.17538,0.88237,5.3732,78.97,-0.2142,-0.0574,0.1568,1251.702,0.11192,-453.995377,-453.986679,-453.985735,-454.029292,30.788,-1545.5540394911,-1553.427394914,-1561.724318912,-1443.450795083 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-gdb_26833,Cc1c([nH]c(n1)C=O)O,3.44552,1.12487,0.85251,6.0695,77.14,-0.217,-0.0486,0.1684,1276.3273,0.111774,-453.996511,-453.987753,-453.986809,-454.030729,30.927,-1546.2656346971,-1554.1013395801,-1562.398263578,-1444.352525516 -gdb_26834,c1c([nH]c(c1N)N)C=O,3.61675,1.10978,0.85383,4.2063,82.64,-0.1895,-0.0278,0.1616,1283.1788,0.126126,-434.116792,-434.108197,-434.107253,-434.149825,32.166,-1609.472106231,-1618.298647825,-1627.188567828,-1500.077834752 -gdb_26835,c1c(oc(c1N)N)C=O,3.63255,1.12546,0.86361,5.515,79.07,-0.1998,-0.0381,0.1616,1260.7638,0.113173,-453.981257,-453.972811,-453.971867,-454.014261,31.168,-1536.693612411,-1544.725100102,-1553.0220241,-1434.018707304 -gdb_26836,C(=O)c1[nH]c(c(n1)N)N,3.59463,1.11774,0.85689,6.1896,79.9,-0.1991,-0.0437,0.1554,1265.9648,0.113933,-450.167783,-450.159177,-450.158233,-450.201015,31.311,-1492.865246306,-1500.795705048,-1509.092629046,-1389.973223085 -gdb_26837,C(=O)c1nc(c(o1)N)N,3.57272,1.17477,0.88851,4.8327,75.61,-0.2108,-0.0579,0.153,1217.589,0.101453,-470.042383,-470.034028,-470.033084,-470.075458,30.145,-1426.446556201,-1433.645966958,-1441.349894951,-1330.1935782 -gdb_26838,c1c([nH]c(c1O)N)C=O,3.61439,1.08056,0.8337,4.5901,79.39,-0.1899,-0.0327,0.1573,1285.7018,0.112664,-453.987763,-453.978943,-453.977998,-454.021146,32.008,-1540.776185965,-1548.57298529,-1556.869281779,-1438.339106769 -gdb_26839,c1c(oc(c1O)N)C=O,3.62034,1.13214,0.86468,5.0246,75.49,-0.1999,-0.0421,0.1578,1236.0337,0.100018,-473.856238,-473.847729,-473.846785,-473.889464,30.71,-1470.5140032351,-1477.6174051151,-1485.321333108,-1374.715969259 -gdb_26840,C(=O)c1[nH]c(c(n1)O)N,3.57211,1.1289,0.86014,5.4993,75.59,-0.2036,-0.0503,0.1533,1241.22,0.101559,-470.048406,-470.040078,-470.039134,-470.081361,30.274,-1430.226042908,-1437.442396408,-1445.146324401,-1333.897763827 -gdb_26841,C(=O)c1nc(c(o1)N)O,3.55833,1.16067,0.87603,5.4022,73.61,-0.2052,-0.0633,0.142,1209.3612,0.088698,-489.917415,-489.909253,-489.908309,-489.950156,29.444,-1360.298949984,-1366.730917234,-1373.841849222,-1270.57394811 -gdb_26842,c1c([nH]c(c1N)O)C=O,3.72905,1.10549,0.85658,4.6182,76.87,-0.2029,-0.0328,0.1701,1260.7497,0.114065,-453.996124,-453.987971,-453.987027,-454.028775,30.554,-1546.022788714,-1554.238136542,-1562.53506054,-1443.12637293 -gdb_26843,C(=O)c1[nH]c(c(n1)N)O,3.66381,1.11633,0.85951,4.8618,73.22,-0.2174,-0.0496,0.1677,1242.1075,0.101777,-470.04608,-470.037884,-470.03694,-470.078951,29.843,-1428.7664569741,-1436.0656416621,-1443.769569655,-1332.385467137 -gdb_26844,c1c([nH]c(c1O)O)C=O,3.67388,1.11584,0.85694,4.3161,73.38,-0.1995,-0.0354,0.164,1236.4676,0.100668,-473.870117,-473.861789,-473.860845,-473.903033,30.5,-1479.2232006461,-1486.440181655,-1494.144109648,-1383.23063888 -gdb_26845,C(=O)c1[nH]c(c(n1)O)O,3.60209,1.13223,0.86145,4.9599,70.8,-0.2064,-0.0506,0.1558,1217.3019,0.088954,-489.924668,-489.916579,-489.915635,-489.957273,29.465,-1364.8502727611,-1371.328048168,-1378.438980156,-1275.0399296631 -gdb_26846,CC1=C(C)C=CC(=N)O1,2.85604,1.43482,0.96645,3.8274,86.96,-0.203,-0.0387,0.1643,1211.8876,0.147314,-401.998771,-401.9899,-401.988955,-402.032661,32.662,-1832.6212092301,-1843.0529188461,-1853.12820335,-1711.0099650301 -gdb_26847,Cc1ccc(=O)[nH]c1C,2.9224,1.37735,0.94717,4.7518,84.68,-0.2038,-0.0333,0.1704,1223.0035,0.148302,-402.036872,-402.028003,-402.027059,-402.071387,32.351,-1856.5299296391,-1866.9628942731,-1877.038806286,-1735.3108785641 -gdb_26848,Cc1ccc(=O)oc1C,2.88206,1.42901,0.96675,4.8749,81.07,-0.224,-0.0506,0.1734,1191.7099,0.134973,-421.903391,-421.894514,-421.89357,-421.939323,31.678,-1785.0403393051,-1794.5797311231,-1804.0626471311,-1671.4480326161 -gdb_26849,CC1=C(C)C=NC(=N)O1,2.95938,1.45708,0.98832,4.8934,81.82,-0.2201,-0.0607,0.1594,1176.3842,0.135478,-418.050802,-418.041914,-418.04097,-418.085547,31.57,-1716.666958665,-1726.1988203751,-1735.6817363831,-1601.9696086271 -gdb_26850,Cc1cnc(=O)[nH]c1C,3.00844,1.40331,0.96841,6.7688,79.61,-0.2229,-0.0489,0.174,1186.6146,0.136571,-418.089292,-418.080618,-418.079674,-418.123507,31.235,-1740.8197800751,-1750.4859287111,-1759.9688447191,-1625.7898502671 -gdb_26851,Cc1cnc(=O)oc1C,2.97411,1.45008,0.98673,6.3635,76.07,-0.246,-0.0709,0.1751,1157.5685,0.123171,-437.955124,-437.946451,-437.945507,-437.989294,30.711,-1668.8990910581,-1677.6773144591,-1686.5672344621,-1560.578487478 -gdb_26852,CC1=C(C)N=CC(=N)O1,2.88315,1.47797,0.98903,2.3152,83.52,-0.2183,-0.0637,0.1546,1176.172,0.135384,-418.041014,-418.032268,-418.031324,-418.074924,31.737,-1710.5249005731,-1720.1458685611,-1729.628784569,-1595.3035805201 -gdb_26853,Cc1c(ncc(=O)[nH]1)C,2.94469,1.4171,0.96823,4.6736,81.47,-0.2169,-0.0541,0.1627,1187.2592,0.136217,-418.081247,-418.072503,-418.071559,-418.115481,31.53,-1735.7714701701,-1745.3936931761,-1754.876609184,-1620.753463033 -gdb_26854,Cc1c(oc(=O)cn1)C,2.89746,1.47274,0.98836,3.8543,77.74,-0.2383,-0.0746,0.1636,1156.2523,0.123042,-437.946147,-437.93751,-437.936566,-437.980153,30.818,-1663.2659427651,-1672.06675649,-1680.9566764931,-1554.842427709 -gdb_26855,CC1=C(N)C=CC(=N)O1,2.9056,1.4459,0.97297,4.4331,83.91,-0.1872,-0.0377,0.1495,1178.3931,0.136453,-418.043284,-418.034668,-418.033724,-418.076488,32.434,-1711.9493460031,-1721.6518901611,-1731.134806169,-1596.285004596 -gdb_26856,Cc1c(ccc(=O)[nH]1)N,2.98148,1.38562,0.95409,4.9679,81.79,-0.1896,-0.0319,0.1577,1189.2148,0.137581,-418.082125,-418.073609,-418.072665,-418.11516,32.089,-1736.3224230721,-1746.08771813,-1755.570634138,-1620.5520326441 -gdb_26857,Cc1c(ccc(=O)o1)N,2.94851,1.43766,0.97381,5.515,78.24,-0.2024,-0.0494,0.153,1157.4941,0.124198,-437.948026,-437.939534,-437.93859,-437.981322,31.452,-1664.4450321761,-1673.336834706,-1682.226754709,-1555.57598573 -gdb_26858,CC1=C(N)C=NC(=N)O1,2.966,1.47748,0.99419,5.4643,79.24,-0.2033,-0.0584,0.1449,1144.3886,0.124668,-434.093879,-434.085291,-434.084347,-434.127557,31.378,-1595.093992514,-1603.924926671,-1612.814846674,-1486.10446434 -gdb_26859,Cc1c(cnc(=O)[nH]1)N,3.02989,1.4172,0.97467,6.4609,76.85,-0.2105,-0.0508,0.1597,1154.7484,0.125787,-434.133834,-434.125426,-434.124481,-434.16699,30.981,-1620.166114609,-1629.1100003861,-1637.99929288,-1510.849026737 -gdb_26860,Cc1c(cnc(=O)o1)N,3.0021,1.46787,0.99334,6.9716,73.65,-0.219,-0.0683,0.1507,1124.6544,0.112039,-453.998607,-453.990043,-453.989099,-454.032711,30.608,-1547.580893561,-1555.5383351901,-1563.835259188,-1445.596248354 -gdb_26861,CC1=C(N)N=CC(=N)O1,2.96487,1.48535,0.99855,2.9677,81.11,-0.1974,-0.0653,0.1321,1141.1223,0.124616,-434.089769,-434.08131,-434.080365,-434.122859,31.426,-1592.514930524,-1601.426813342,-1610.316105836,-1483.156427058 -gdb_26862,Cc1c(ncc(=O)[nH]1)N,3.00092,1.43081,0.97709,4.685,79.18,-0.1966,-0.0538,0.1428,1152.2989,0.125828,-434.131536,-434.123282,-434.122338,-434.16423,31.063,-1618.724098927,-1627.7646210901,-1636.654541093,-1509.117101897 -gdb_26863,Cc1c(ncc(=O)o1)N,2.98602,1.48012,0.99803,4.3135,75.57,-0.2121,-0.0753,0.1368,1120.7298,0.11241,-453.995733,-453.987481,-453.986537,-454.028594,30.451,-1545.777432695,-1553.930657132,-1562.22758113,-1443.012793801 -gdb_26864,Cc1ccc(=O)[nH]c1N,3.04738,1.38181,0.95722,5.6009,82.22,-0.1894,-0.018,0.1714,1188.0433,0.137633,-418.089514,-418.081112,-418.080168,-418.122195,32.235,-1740.959087073,-1750.7959181571,-1760.278834165,-1624.966558459 -gdb_26865,Cc1c([nH]c(=O)cn1)N,3.06925,1.42236,0.97874,5.7943,79.57,-0.2007,-0.0407,0.16,1152.3245,0.125483,-434.133569,-434.125281,-434.124337,-434.166198,31.424,-1619.999824724,-1629.019011581,-1637.9089315841,-1510.352039609 -gdb_26866,Cc1cnc(=O)[nH]c1N,3.10199,1.4154,0.9784,7.8177,77.21,-0.2108,-0.0311,0.1797,1152.0234,0.125954,-434.145337,-434.137082,-434.136138,-434.177947,31.238,-1627.384350636,-1636.4242452901,-1645.314165293,-1517.72464285 -gdb_26867,CC1=C(N)OC(=N)C=C1,3.03231,1.4293,0.97804,4.7742,84.9,-0.1832,-0.0243,0.1589,1176.0418,0.136454,-418.054181,-418.045613,-418.044669,-418.087301,32.547,-1718.7873115761,-1728.519976166,-1738.002892174,-1603.0702594131 -gdb_26868,CC1=C(N)OC(=N)C=N1,3.04427,1.47343,0.99978,4.7954,82.14,-0.1961,-0.0474,0.1486,1140.6554,0.12434,-434.098771,-434.090307,-434.089363,-434.131892,31.705,-1598.163766542,-1607.072511815,-1615.962431818,-1488.824715855 -gdb_26869,CC1=C(N)OC(=N)N=C1,3.09712,1.46483,1.00103,5.7536,79.89,-0.2023,-0.0376,0.1647,1139.8356,0.124964,-434.111859,-434.103403,-434.102459,-434.144959,31.49,-1606.376604334,-1615.290369679,-1624.180289682,-1497.024375958 -gdb_26870,Cc1ccc(=O)oc1N,3.06729,1.4209,0.9775,5.49,79.25,-0.1991,-0.0343,0.1649,1156.3095,0.124328,-437.961551,-437.953196,-437.952251,-437.994312,31.624,-1672.932091401,-1681.909862664,-1690.799155158,-1563.72732764 -gdb_26871,Cc1c(oc(=O)cn1)N,3.08247,1.46529,0.99985,5.1589,76.84,-0.2104,-0.0591,0.1514,1120.6613,0.112112,-454.003797,-453.995536,-453.994592,-454.036547,30.853,-1550.8376652711,-1558.985242127,-1567.282166125,-1448.003372878 -gdb_26872,Cc1cnc(=O)oc1N,3.11377,1.45076,0.99595,7.4673,74.14,-0.2227,-0.0464,0.1762,1123.6777,0.112231,-454.018492,-454.010003,-454.009058,-454.051547,31.044,-1560.058910026,-1568.06341483,-1576.359711319,-1457.416007878 -gdb_26873,CC1=C(O)C=CC(=N)O1,2.95402,1.44485,0.97653,3.3914,79.97,-0.1951,-0.0453,0.1497,1154.4067,0.123552,-437.921739,-437.913138,-437.912193,-437.955056,31.687,-1647.9497030931,-1656.773107142,-1665.662399636,-1539.0938343361 -gdb_26874,Cc1c(ccc(=O)[nH]1)O,2.98663,1.39449,0.9563,4.1741,77.98,-0.1938,-0.038,0.1559,1165.7765,0.124509,-437.961399,-437.952743,-437.951799,-437.996148,31.421,-1672.8367100331,-1681.625601087,-1690.51552109,-1564.879434164 -gdb_26875,Cc1c(ccc(=O)o1)O,2.98552,1.43931,0.97706,4.9022,74.51,-0.2119,-0.0573,0.1546,1133.8458,0.111188,-457.82642,-457.817843,-457.816899,-457.860495,30.713,-1600.4071112171,-1608.357022738,-1616.653946736,-1498.7644584151 -gdb_26876,Cc1c(cnc(=O)[nH]1)O,3.04024,1.42631,0.97676,5.7279,73.3,-0.2123,-0.0571,0.1552,1131.3781,0.112779,-454.011902,-454.00345,-454.002506,-454.045871,30.32,-1555.9236257161,-1563.951348353,-1572.248272351,-1453.854266794 -gdb_26877,CC1=C(O)N=CC(=N)N1,2.98842,1.44593,0.98041,1.7571,81.4,-0.1834,-0.0544,0.129,1150.2724,0.125335,-434.109593,-434.101287,-434.100343,-434.142561,31.255,-1604.9546689401,-1613.962560635,-1622.852480638,-1495.519609376 -gdb_26878,CC1=C(O)N=CC(=N)O1,2.97491,1.49667,1.00192,2.3195,77.37,-0.2054,-0.0731,0.1323,1117.5547,0.112135,-453.971437,-453.963244,-453.9623,-454.004371,30.335,-1530.531474031,-1538.721721499,-1547.0186454971,-1427.8126432941 -gdb_26879,Cc1c(ncc(=O)[nH]1)O,3.00359,1.44269,0.98054,3.4457,75.16,-0.2045,-0.0619,0.1427,1128.6436,0.11332,-454.014286,-454.006227,-454.005283,-454.047127,29.977,-1557.4196071721,-1565.693940846,-1573.990864844,-1454.642418098 -gdb_26880,Cc1c(ncc(=O)o1)O,2.99545,1.49104,1.0017,3.1961,71.77,-0.223,-0.0835,0.1395,1097.2601,0.099942,-473.877379,-473.869391,-473.868447,-473.910122,29.308,-1483.7801710041,-1491.210505073,-1498.914433066,-1387.6790501811 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-gdb_26885,CC1=C(O)OC(=N)N=C1,3.12267,1.46589,1.00379,3.4897,74.98,-0.217,-0.051,0.166,1120.5253,0.112761,-453.988942,-453.980747,-453.979803,-454.022842,29.709,-1541.5160190761,-1549.705011526,-1558.001935524,-1439.403362033 -gdb_26886,Cc1ccc(=O)oc1O,3.07032,1.42563,0.9795,3.441,74.28,-0.2148,-0.0459,0.1689,1137.4085,0.112053,-457.840014,-457.831798,-457.830854,-457.87395,30.079,-1608.9374685631,-1617.113910833,-1625.410834831,-1507.20759201 -gdb_26887,Cc1c(oc(=O)cn1)O,3.08132,1.47098,1.00185,2.8725,71.61,-0.2274,-0.0718,0.1556,1102.0534,0.099873,-473.880674,-473.872625,-473.871681,-473.913904,29.272,-1485.8478131591,-1493.239869179,-1500.943797172,-1390.052289219 -gdb_26888,Cc1cnc(=O)oc1O,3.1391,1.44882,0.99742,5.0528,69.58,-0.2394,-0.0623,0.1771,1105.5929,0.100134,-473.895053,-473.886948,-473.886004,-473.928248,29.219,-1494.8707650701,-1502.227680586,-1509.931608579,-1399.053278315 -gdb_26889,NC1=C(N)C=CC(=N)O1,3.0836,1.43652,0.98569,4.4205,81.5,-0.1823,-0.0243,0.158,1143.4764,0.126037,-434.100255,-434.092099,-434.091155,-434.132611,31.807,-1599.094989898,-1608.1970079431,-1617.086927946,-1489.275894826 -gdb_26890,c1cc(=O)[nH]c(c1N)N,3.10823,1.38707,0.96479,5.1764,78.64,-0.1888,-0.0188,0.17,1155.0988,0.127212,-434.136711,-434.12869,-434.127746,-434.168879,31.399,-1621.971458002,-1631.1581897621,-1640.048109765,-1512.034391238 -gdb_26891,c1cc(=O)oc(c1N)N,3.12267,1.42698,0.98484,5.5015,75.79,-0.197,-0.0341,0.1629,1124.0158,0.113724,-454.007553,-453.999489,-453.998545,-454.039876,30.999,-1553.194589075,-1561.465785204,-1569.762709202,-1450.092350339 -gdb_26892,NC1=C(N)C=NC(=N)O1,3.16295,1.46956,1.00893,5.5772,76.17,-0.2013,-0.0361,0.1652,1107.4526,0.114335,-450.157542,-450.149343,-450.148398,-450.190272,30.904,-1486.438926637,-1494.624781542,-1502.921078031,-1383.231893898 -gdb_26893,c1c(c([nH]c(=O)n1)N)N,3.17801,1.41864,0.98641,7.1939,73.41,-0.2097,-0.0307,0.179,1119.0969,0.115465,-450.19201,-450.184065,-450.183121,-450.224261,30.459,-1508.067906849,-1516.41314904,-1524.710073038,-1404.560297299 -gdb_26894,NC1=C(N)C=NC(=O)O1,3.00319,1.22603,0.87852,5.4853,72.19,-0.2166,-0.0401,0.1765,1219.5022,0.101318,-470.071282,-470.062458,-470.061514,-470.105202,31.817,-1444.580938792,-1451.486047828,-1459.189975821,-1348.858205896 -gdb_26895,NC1=C(N)N=CC(=N)O1,3.1059,1.48322,1.00961,3.8719,78.84,-0.1941,-0.0486,0.1455,1106.7805,0.114061,-450.148791,-450.140727,-450.139783,-450.181217,30.848,-1480.947595378,-1489.218163998,-1497.515087996,-1377.549799903 -gdb_26896,c1c(=O)[nH]c(c(n1)N)N,3.14148,1.43052,0.9885,4.9298,76.3,-0.1966,-0.0423,0.1543,1117.8565,0.1152,-450.184834,-450.176911,-450.175967,-450.217025,30.481,-1503.564902265,-1511.923949654,-1520.220873652,-1400.019642175 -gdb_26897,c1c(=O)oc(c(n1)N)N,3.1492,1.47401,1.00938,4.6734,73.73,-0.2058,-0.0601,0.1456,1086.9681,0.101697,-470.053905,-470.045951,-470.045006,-470.08629,30.032,-1433.676714899,-1441.127756765,-1448.831057249,-1336.990755688 -gdb_26898,NC1=C(O)C=CC(=N)O1,3.08758,1.44382,0.98734,4.0676,77.53,-0.1841,-0.0293,0.1548,1120.5076,0.112982,-453.975497,-453.96739,-453.966446,-454.007827,31.294,-1533.0791605711,-1541.323373813,-1549.620297811,-1429.981314398 -gdb_26899,c1cc(=O)[nH]c(c1O)N,3.11805,1.39346,0.96664,4.898,74.77,-0.1897,-0.0237,0.166,1131.8794,0.114087,-454.012349,-454.004332,-454.003388,-454.04454,30.969,-1556.204122239,-1564.504811291,-1572.801735289,-1453.019052315 -gdb_26900,c1cc(=O)oc(c1O)N,3.12822,1.43401,0.98661,4.9408,72.03,-0.1994,-0.0395,0.1599,1101.0104,0.100728,-473.882808,-473.874836,-473.873892,-473.915034,30.431,-1487.1869173651,-1494.6272915781,-1502.331219571,-1390.761374389 -gdb_26901,NC1=C(O)C=NC(=N)O1,3.16551,1.47763,1.01109,5.1638,72.48,-0.203,-0.0428,0.1602,1084.5468,0.101445,-470.031289,-470.023282,-470.022338,-470.0638,30.209,-1419.4849713551,-1426.902755244,-1434.606683237,-1322.878078278 -gdb_26902,c1c(c([nH]c(=O)n1)N)O,3.18885,1.42512,0.98826,7.1792,69.76,-0.21,-0.0365,0.1735,1096.2818,0.102354,-470.066316,-470.058409,-470.057465,-470.09854,29.999,-1441.464729098,-1448.945263887,-1456.64919188,-1344.677740938 -gdb_26903,c1c(c(oc(=O)n1)N)O,3.1901,1.46025,1.00476,6.8807,66.98,-0.2215,-0.052,0.1696,1069.3618,0.088567,-489.938225,-489.930119,-489.929175,-489.970798,29.907,-1373.357412274,-1379.824520028,-1386.935452016,-1283.526988888 -gdb_26904,NC1=C(O)N=CC(=N)N1,3.11751,1.44972,0.9908,2.9877,79.47,-0.1716,-0.0418,0.1297,1115.7824,0.114435,-450.15982,-450.151756,-450.150812,-450.19203,31.229,-1487.868392139,-1496.138960759,-1504.435884757,-1384.33505472 -gdb_26905,NC1=C(O)N=CC(=N)O1,3.09888,1.49867,1.01099,3.568,76.44,-0.1841,-0.0556,0.1285,1083.8093,0.101064,-470.027317,-470.019319,-470.018375,-470.059588,30.493,-1416.992505607,-1424.415937077,-1432.11986507,-1320.2350103701 -gdb_26906,c1c(=O)[nH]c(c(n1)O)N,3.1412,1.44428,0.99048,4.7594,73.31,-0.189,-0.0486,0.1403,1094.3972,0.102377,-470.064944,-470.057152,-470.056207,-470.096914,30.016,-1440.6037867501,-1448.156485074,-1455.859785558,-1343.6574113041 -gdb_26907,c1c(=O)oc(c(n1)O)N,3.15182,1.48714,1.01084,4.5205,71.23,-0.1969,-0.065,0.132,1063.9246,0.088767,-489.933377,-489.925559,-489.924614,-489.965428,29.711,-1370.315248642,-1376.963078988,-1384.073383467,-1280.157265558 -gdb_26908,c1cc(=O)[nH]c(c1N)O,3.19326,1.38695,0.97198,5.4198,73.36,-0.2003,-0.0243,0.1759,1130.5659,0.115282,-454.019225,-454.011688,-454.010744,-454.051028,29.483,-1560.518874123,-1569.120767495,-1577.417691493,-1457.090330707 -gdb_26909,c1c(=O)[nH]c(c(n1)N)O,3.21902,1.43052,0.99561,4.2777,70.39,-0.2132,-0.0494,0.1638,1094.012,0.10321,-470.066431,-470.058958,-470.058014,-470.09829,28.626,-1441.536892633,-1449.2897663281,-1456.9936943211,-1344.520863688 -gdb_26910,c1c(c([nH]c(=O)n1)O)N,3.1595,1.42719,0.98529,6.5524,69.97,-0.2016,-0.0424,0.1592,1101.3218,0.101863,-470.06037,-470.052038,-470.051094,-470.093594,30.17,-1437.733560584,-1444.947404048,-1452.651332041,-1341.574081424 -gdb_26911,NC1=C(O)OC(=N)C=C1,3.06817,1.44724,0.98586,3.2475,76.66,-0.1837,-0.0338,0.1499,1124.4067,0.113188,-453.97507,-453.966866,-453.965922,-454.007619,31.099,-1532.8112142281,-1540.994559097,-1549.291483095,-1429.850792526 -gdb_26912,NC1=C(O)OC(=N)C=N1,3.08243,1.49593,1.00848,3.316,74.9,-0.1857,-0.0583,0.1274,1088.758,0.10099,-470.021675,-470.013556,-470.012612,-470.054207,30.375,-1413.4520998291,-1420.79960271,-1428.503530703,-1316.858384441 -gdb_26913,NC1=C(O)OC(=N)N=C1,3.13208,1.48154,1.00999,3.8643,71.39,-0.2086,-0.0514,0.1572,1089.0646,0.10185,-470.029764,-470.021775,-470.020831,-470.06257,29.547,-1418.52802013,-1425.957099181,-1433.661027174,-1322.106242208 -gdb_26914,c1cc(=O)oc(c1N)O,3.10973,1.43781,0.98557,3.9008,71.31,-0.198,-0.0463,0.1517,1104.641,0.101131,-473.882231,-473.874262,-473.873317,-473.914619,29.98,-1486.824844672,-1494.267101412,-1501.970401896,-1390.500958154 -gdb_26915,c1c(=O)oc(c(n1)N)O,3.12955,1.48619,1.00893,3.572,70.04,-0.1996,-0.0714,0.1283,1068.678,0.088971,-489.927007,-489.919235,-489.91829,-489.959152,29.223,-1366.3180163121,-1372.994712072,-1380.1050165511,-1276.219019074 -gdb_26916,c1c(c(oc(=O)n1)O)N,3.15474,1.46465,1.00387,5.5348,66.27,-0.2239,-0.0632,0.1607,1073.7912,0.089122,-489.935828,-489.927843,-489.926898,-489.968665,29.057,-1371.8532732011,-1378.396309544,-1385.506614023,-1282.188512191 -gdb_26917,OC1=C(O)C=CC(=N)O1,3.08583,1.4535,0.98809,3.0876,72.25,-0.1884,-0.0386,0.1499,1100.9612,0.10032,-473.852313,-473.844227,-473.843283,-473.884761,30.416,-1468.0510304101,-1475.419868597,-1483.12379659,-1371.7647944321 -gdb_26918,c1cc(=O)[nH]c(c1O)O,3.10943,1.40103,0.96585,2.9692,70.82,-0.1882,-0.0312,0.157,1114.1375,0.100366,-473.881499,-473.872879,-473.871934,-473.915848,30.642,-1486.3655080841,-1493.399256465,-1501.102556949,-1391.272166715 -gdb_26919,c1cc(=O)oc(c1O)O,3.12884,1.44362,0.98784,3.2855,67.06,-0.2046,-0.0514,0.1532,1081.2487,0.088367,-493.759471,-493.751711,-493.750767,-493.791561,29.231,-1422.0627783271,-1428.747631704,-1435.858563692,-1332.2894582601 -gdb_26920,OC1=C(O)C=NC(=N)N1,3.1582,1.43896,0.98896,4.8239,71.46,-0.1884,-0.0413,0.1472,1098.2167,0.101429,-470.033593,-470.025334,-470.024389,-470.066399,30.466,-1420.930752091,-1428.190403712,-1435.893704196,-1324.508974169 -gdb_26921,OC1=C(O)N=CC(=N)N1,3.15878,1.45331,0.99536,2.6482,73.66,-0.1808,-0.0476,0.1332,1093.8836,0.101989,-470.038526,-470.030675,-470.029731,-470.070715,29.947,-1424.026253988,-1431.541929281,-1439.2458572741,-1327.217303013 -gdb_26922,OC1=C(O)N=CC(=N)O1,3.07711,1.50711,1.01163,1.6689,70.77,-0.197,-0.0655,0.1315,1066.3061,0.088549,-489.899749,-489.891986,-489.891042,-489.931907,29.221,-1349.2133759901,-1355.895719331,-1363.006651319,-1259.1225363691 -gdb_26923,Cc1c[nH]c(c1C=O)C,2.25818,1.62689,0.95678,5.4062,83.66,-0.2139,-0.0218,0.1921,1211.1437,0.147138,-402.018459,-402.009134,-402.008189,-402.053192,33.337,-1844.9756064221,-1855.1224269521,-1865.197711456,-1723.8933523091 -gdb_26924,Cc1coc(c1C=O)C,2.17104,1.68699,0.96064,2.7733,78.56,-0.229,-0.0447,0.1842,1193.6742,0.134648,-421.886194,-421.877208,-421.876264,-421.920047,32.023,-1774.2490670321,-1783.720060369,-1793.202976377,-1659.352169132 -gdb_26925,Cc1c(c(c[nH]1)N)C=O,2.34021,1.63895,0.97108,4.9519,81.25,-0.1829,-0.0221,0.1608,1172.0621,0.13671,-418.067946,-418.059093,-418.058148,-418.101459,32.975,-1727.4249729611,-1736.978797486,-1746.4610859851,-1611.954531835 -gdb_26926,Cc1c(c(co1)N)C=O,2.38611,1.63387,0.97691,2.3777,76.28,-0.1987,-0.0416,0.157,1151.8947,0.12408,-437.935413,-437.92681,-437.925865,-437.968684,31.723,-1656.5302611591,-1665.35241019,-1674.241702684,-1547.645526988 -gdb_26927,Cc1c(c(c[nH]1)O)C=O,2.45185,1.624,0.98296,5.5174,76.74,-0.1998,-0.0357,0.1641,1142.8283,0.124735,-437.949904,-437.941483,-437.940539,-437.983421,30.991,-1665.6234940781,-1674.559849747,-1683.4497697501,-1556.893127121 -gdb_26928,Cc1c[nH]c(c1C=O)N,2.33708,1.65601,0.97627,4.3772,80.33,-0.1879,-0.015,0.1729,1167.6197,0.136853,-418.073426,-418.064754,-418.06381,-418.106255,32.813,-1730.863722281,-1740.531125935,-1750.014041943,-1614.964064999 -gdb_26929,Cc1c[nH]c(c1C=O)O,2.49009,1.63185,0.99186,3.6341,75.28,-0.203,-0.0286,0.1743,1136.0659,0.124766,-437.957865,-437.949732,-437.948788,-437.990355,30.543,-1670.6190932271,-1679.736171488,-1688.626091491,-1561.244274527 -gdb_26930,Cc1coc(c1C=O)N,2.36392,1.66963,0.98494,2.4952,75.8,-0.1983,-0.024,0.1743,1145.412,0.124084,-437.9454,-437.936894,-437.93595,-437.978195,31.698,-1662.7971935421,-1671.680210946,-1680.570130949,-1553.613765087 -gdb_26931,c1c(c(c([nH]1)N)C=O)N,2.36567,1.65768,0.97744,5.0409,77.61,-0.1735,-0.015,0.1585,1138.807,0.125662,-434.114688,-434.105974,-434.10503,-434.1475,33.07,-1608.151827295,-1616.903695318,-1625.793615321,-1498.618876327 -gdb_26932,c1c(c(c(o1)N)C=O)N,2.38962,1.69441,0.99348,2.6464,72.29,-0.1885,-0.0224,0.1661,1110.3433,0.113284,-453.989911,-453.981598,-453.980654,-454.022342,31.556,-1542.1240752971,-1550.239021685,-1558.535945683,-1439.089607533 -gdb_26933,c1c(c(c([nH]1)N)C=O)O,2.48794,1.63962,0.98999,6.1391,73.38,-0.1868,-0.0276,0.1592,1109.026,0.11369,-453.99669,-453.988444,-453.9875,-454.029188,31.146,-1546.377958808,-1554.534948299,-1562.831872297,-1443.385534147 -gdb_26934,c1c(c(c([nH]1)O)C=O)N,2.52417,1.65099,0.99964,4.1321,71.91,-0.1881,-0.0253,0.1628,1101.5663,0.113812,-454.002034,-453.994007,-453.993063,-454.034241,30.55,-1549.731366904,-1558.025780866,-1566.322704864,-1446.556337124 -gdb_26935,c1c(c(c([nH]1)O)C=O)O,2.50382,1.63799,0.9902,4.6541,68.46,-0.1961,-0.0335,0.1627,1088.5027,0.101297,-473.874218,-473.866273,-473.865328,-473.90645,29.945,-1481.7966150551,-1489.253932011,-1496.957232495,-1385.374837133 -gdb_26936,Cc1c(cc[nH]1)C2CC2,2.89668,1.2656,0.95255,1.888,87.92,-0.1859,0.0497,0.2357,1279.0181,0.17198,-366.043576,-366.034681,-366.033736,-366.078047,33.465,-1997.069982824,-2009.264365221,-2020.525641735,-1862.7083832531 -gdb_26937,CC1=C(C=CN1)C1CN1,2.84375,1.36977,0.97819,3.6895,82.73,-0.1997,0.0392,0.2389,1212.8429,0.16109,-382.083127,-382.074459,-382.073515,-382.11721,32.275,-1873.284419939,-1884.7320666261,-1895.400974644,-1745.0567208431 -gdb_26938,CC1=C(C=CN1)C1CO1,2.96782,1.2795,0.95601,3.4748,80.65,-0.1979,0.0402,0.2381,1230.9041,0.148163,-401.966767,-401.958208,-401.957263,-402.000659,31.591,-1812.538411194,-1823.1659036181,-1833.241188122,-1690.9284220121 -gdb_26939,Cc1c(cc[nH]1)N2CC2,2.91266,1.35594,1.00358,1.5508,84.57,-0.1898,0.0484,0.2381,1211.4506,0.160299,-382.075936,-382.067372,-382.066428,-382.109511,32.452,-1868.77200272,-1880.284910343,-1890.953818361,-1740.2255290521 -gdb_26940,Cc1c(cco1)C2CC2,2.98792,1.25549,0.95629,0.7444,83.65,-0.2022,0.0261,0.2283,1259.6387,0.159619,-385.914475,-385.905945,-385.905,-385.948287,31.951,-1928.32888191,-1939.863752348,-1950.532032857,-1800.2913180411 -gdb_26941,CC1=C(C=CO1)C1CN1,2.91648,1.36555,0.98478,1.3645,78.51,-0.2174,0.0157,0.2331,1191.1576,0.14868,-401.952839,-401.944513,-401.943569,-401.986398,30.823,-1803.798465842,-1814.572167863,-1824.648079876,-1681.9795161631 -gdb_26942,CC1=C(C=CO1)C1CO1,3.06636,1.26814,0.95961,1.7068,76.37,-0.2148,0.0159,0.2307,1211.8651,0.135673,-421.836545,-421.828297,-421.827353,-421.870111,30.152,-1743.0938726911,-1753.0279676701,-1762.5108836781,-1628.0168797081 -gdb_26943,Cc1c(cco1)N2CC2,3.00019,1.34375,1.00689,1.2802,80.39,-0.2065,0.024,0.2305,1193.2905,0.147797,-401.945684,-401.937401,-401.936457,-401.979086,30.985,-1799.3086389471,-1810.1093238551,-1820.185235868,-1677.3911703551 -gdb_26944,Cc1c(nc[nH]1)C2CC2,2.96358,1.30328,0.9808,3.4927,84.15,-0.1982,0.0364,0.2345,1237.704,0.160994,-382.108106,-382.099564,-382.09862,-382.141841,31.923,-1888.95896725,-1900.485680071,-1911.154588089,-1760.512895022 -gdb_26945,CC1=C(N=CN1)C1CN1,3.00872,1.3187,0.98725,4.7829,80.5,-0.2033,0.0269,0.2302,1205.8766,0.150131,-398.150141,-398.141817,-398.140873,-398.183638,30.766,-1766.732136721,-1777.506466251,-1787.582378264,-1644.514091318 -gdb_26946,CC1=C(N=CN1)C1CO1,3.07406,1.39179,1.0275,3.4392,75.58,-0.212,0.0265,0.2384,1141.9229,0.137231,-418.02868,-418.020555,-418.019611,-418.061855,30.045,-1702.785204567,-1712.795855644,-1722.278771652,-1587.102665399 -gdb_26947,Cc1c(nc[nH]1)N2CC2,2.97541,1.39856,1.03391,2.8573,80.65,-0.204,0.0337,0.2377,1171.1229,0.149306,-398.143315,-398.135033,-398.134089,-398.176723,30.88,-1762.448760287,-1773.2494451951,-1783.325357208,-1640.174866583 -gdb_26948,Cc1c(nco1)C2CC2,3.06236,1.28933,0.98325,1.6369,79.94,-0.2164,0.0106,0.227,1220.3072,0.148581,-401.980148,-401.971911,-401.970966,-402.013503,30.536,-1820.935109123,-1831.764659445,-1841.839943949,-1698.988147608 -gdb_26949,CC1=C(N=CO1)C1CN1,3.11138,1.30328,0.98931,2.4136,76.45,-0.2204,0.0008,0.2211,1189.0363,0.137586,-418.0211,-418.013041,-418.012096,-418.054313,29.446,-1698.028686347,-1708.080753018,-1717.563041517,-1582.369992521 -gdb_26950,CC1=C(N=CO1)C1CO1,3.10692,1.39507,1.03111,1.2846,71.36,-0.2313,0.0013,0.2326,1123.4603,0.124667,-437.899496,-437.891597,-437.890653,-437.93254,28.737,-1633.992020406,-1643.255935773,-1652.145855776,-1524.964841692 -gdb_26951,Cc1c(nco1)N2CC2,3.0731,1.38129,1.03576,0.4488,76.54,-0.2228,0.0075,0.2303,1154.8888,0.136776,-418.014112,-418.006078,-418.005134,-418.047305,29.555,-1693.6436534551,-1703.711407851,-1713.194323859,-1577.972409449 -gdb_26952,c1c[nH]c(c1C2CC2)N,2.95099,1.26648,0.95799,1.136,83.38,-0.1878,0.0541,0.2418,1249.8479,0.161295,-382.088901,-382.080249,-382.079305,-382.122656,33.003,-1876.907656905,-1888.365343736,-1899.034251754,-1748.474134857 -gdb_26953,NC1=C(C=CN1)C1CN1,2.93389,1.38006,0.99329,3.3182,78.96,-0.186,0.0471,0.2331,1176.7792,0.150468,-398.128405,-398.120016,-398.119072,-398.161601,31.947,-1753.092601097,-1763.8261425421,-1773.902054555,-1630.685675485 -gdb_26954,NC1=C(C=CN1)C1CO1,3.03019,1.27598,0.95954,2.6243,76.27,-0.1992,0.0413,0.2405,1203.9694,0.137233,-418.011771,-418.00329,-418.002346,-418.045744,31.229,-1692.174654886,-1701.961912759,-1711.444828767,-1576.9928679 -gdb_26955,c1coc(c1C2CC2)N,2.99279,1.36088,0.98841,1.5173,78.77,-0.1807,0.039,0.2197,1189.0686,0.148889,-401.960465,-401.95219,-401.951246,-401.993694,31.698,-1808.583849476,-1819.389554456,-1829.465466469,-1686.557821827 -gdb_26956,NC1=C(C=CO1)C1CN1,3.02049,1.37119,0.99632,2.1093,75.23,-0.1903,0.0308,0.221,1158.5416,0.137933,-418.000057,-417.991996,-417.991052,-418.03295,30.638,-1684.8240144601,-1694.874826113,-1704.357742121,-1568.964517754 -gdb_26957,NC1=C(C=CO1)C1CO1,3.1317,1.27414,0.96708,2.6014,72.55,-0.209,0.018,0.227,1181.9269,0.1247,-437.88291,-437.874739,-437.873795,-437.916364,29.89,-1623.584156132,-1632.677389051,-1641.567309054,-1514.814256108 -gdb_26958,c1coc(c1N2CC2)N,3.09835,1.34429,1.0129,1.4311,77.06,-0.1799,0.0358,0.2157,1163.5721,0.137017,-417.992513,-417.984444,-417.9835,-418.025511,30.753,-1680.090086564,-1690.135878145,-1699.618794153,-1564.296478303 -gdb_26959,NC1=C(N=CN1)C1CO1,3.20833,1.41135,1.04822,3.3204,71.92,-0.1935,0.0353,0.2288,1102.8048,0.126602,-434.07546,-434.067644,-434.0667,-434.108091,29.558,-1583.535904243,-1592.851275348,-1601.741195351,-1473.889374146 -gdb_26960,c1[nH]c(c(n1)N2CC2)N,3.0538,1.39892,1.03996,2.5135,76.88,-0.1885,0.0394,0.2279,1141.5273,0.138598,-414.187885,-414.179818,-414.178873,-414.220811,30.504,-1641.812665073,-1651.859084163,-1661.341372662,-1525.613685998 -gdb_26961,c1nc(c(o1)N)C2CC2,3.1559,1.28655,0.98665,2.4698,76.62,-0.1928,0.0199,0.2127,1192.1152,0.137411,-418.02425,-418.016034,-418.015089,-418.057777,30.48,-1700.005339697,-1709.958887455,-1719.441175954,-1584.543683697 -gdb_26962,NC1=C(N=CO1)C1CN1,3.2134,1.29819,0.99191,3.2595,73.17,-0.1985,0.0111,0.2097,1161.658,0.126496,-434.065542,-434.05753,-434.056586,-434.098757,29.414,-1577.312269981,-1586.504649322,-1595.394569325,-1468.03220514 -gdb_26963,NC1=C(N=CO1)C1CO1,3.28959,1.41627,1.05622,1.3107,68.25,-0.1998,0.0151,0.215,1080.5642,0.11395,-453.948692,-453.941101,-453.940157,-453.981132,28.4,-1516.258781826,-1524.826789712,-1533.12371371,-1413.229961643 -gdb_26964,c1nc(c(o1)N)N2CC2,3.16595,1.38205,1.04162,1.4016,73.37,-0.1959,0.0166,0.2125,1125.2116,0.125967,-434.059672,-434.051854,-434.05091,-434.092416,29.298,-1573.628792151,-1582.942908238,-1591.832828241,-1464.053170571 -gdb_26965,c1c[nH]c(c1C2CC2)O,3.02123,1.2616,0.95699,0.9321,79.43,-0.1752,0.0578,0.233,1230.4175,0.148328,-401.966212,-401.957567,-401.956622,-402.000324,32.566,-1812.190143699,-1822.7636703491,-1832.838954853,-1690.7182064971 -gdb_26966,OC1=C(C=CN1)C1CN1,3.01512,1.3818,0.99972,2.3802,74.85,-0.1879,0.054,0.2419,1153.3288,0.137941,-418.007982,-417.999863,-417.998919,-418.040857,31.045,-1689.7970232851,-1699.811439416,-1709.294355424,-1573.926231417 -gdb_26967,OC1=C(C=CN1)C1CO1,3.10792,1.26688,0.95738,2.257,72.51,-0.189,0.0497,0.2387,1186.4476,0.124447,-437.88926,-437.880937,-437.879993,-437.923124,30.678,-1627.568838282,-1636.566689833,-1645.456609836,-1519.056216948 -gdb_26968,c1c[nH]c(c1N2CC2)O,3.05496,1.35594,1.01362,0.57,76.27,-0.1754,0.0586,0.234,1159.6287,0.137113,-418.001369,-417.993293,-417.992349,-418.03422,31.103,-1685.6473062681,-1695.688705286,-1705.171621294,-1569.7614541841 -gdb_26969,c1coc(c1N2CC2)O,3.1625,1.32847,1.00939,1.4676,72.5,-0.1925,0.0311,0.2236,1151.1996,0.124045,-437.865895,-437.85783,-437.856886,-437.899159,30.018,-1612.9070904971,-1622.06683937,-1630.956759373,-1504.017963763 -gdb_26970,c1[nH]c(c(n1)C2CC2)O,2.98783,1.41484,1.01426,2.4542,74.38,-0.1948,0.0457,0.2405,1148.2016,0.137724,-418.027585,-418.019547,-418.018603,-418.060533,30.616,-1702.098082212,-1712.163326572,-1721.64624258,-1586.273098501 -gdb_26971,c1[nH]c(c(n1)N2CC2)O,3.1088,1.3964,1.04173,1.5586,72.56,-0.1908,0.0401,0.2309,1120.7982,0.126147,-434.066353,-434.058589,-434.057645,-434.098947,29.507,-1577.82117978,-1587.169181353,-1596.059101356,-1468.15143185 -gdb_26972,Cc1c(cc[nH]1)CC#C,2.94506,1.21754,0.9551,2.1178,84.52,-0.1943,0.0421,0.2364,1249.0056,0.147127,-364.821598,-364.812429,-364.811485,-364.856091,33.929,-1858.1194099361,-1868.3647493791,-1878.440661392,-1737.1425773351 -gdb_26973,Cc1c(cco1)CC#C,3.0609,1.2217,0.94958,0.5193,80.14,-0.2115,0.0184,0.2299,1229.284,0.134552,-384.691147,-384.682234,-384.68129,-384.72566,32.516,-1788.5311718721,-1798.0486008751,-1807.531516883,-1674.3044535841 -gdb_26974,Cc1c(nc[nH]1)CC#C,3.05616,1.2494,0.95348,3.5725,80.19,-0.2123,0.0301,0.2424,1219.246,0.135907,-380.884031,-380.875161,-380.874217,-380.918165,32.498,-1748.6925079891,-1758.2362923701,-1767.719208378,-1633.8677736241 -gdb_26975,Cc1c(nco1)CC#C,3.2175,1.2502,0.93585,1.475,75.89,-0.2318,0.0051,0.2369,1205.3447,0.123349,-400.755169,-400.746529,-400.745585,-400.789381,31.177,-1680.1013817261,-1688.9009404331,-1697.790860436,-1572.0631571961 -gdb_26976,Cc1c(cc[nH]1)CC#N,2.97915,1.23017,0.95888,4.5874,79.43,-0.2081,0.0292,0.2373,1217.1277,0.136956,-380.931618,-380.922825,-380.921881,-380.966101,31.715,-1778.553778772,-1788.1458813461,-1797.628797354,-1663.948045048 -gdb_26977,Cc1c(cco1)CC#N,3.10479,1.2334,0.95127,3.5513,75.2,-0.2258,0.0052,0.2311,1198.5719,0.124318,-400.799756,-400.791205,-400.790261,-400.834201,30.376,-1708.080125509,-1716.9355325171,-1725.82545252,-1600.1881105761 -gdb_26978,Cc1c(nc[nH]1)CC#N,3.08605,1.26403,0.95788,4.9912,75.13,-0.2274,0.0174,0.2448,1187.1271,0.125706,-396.993682,-396.985177,-396.984233,-397.027782,30.311,-1668.895326004,-1677.7789709171,-1686.66889092,-1560.4266303001 -gdb_26979,Cc1c(nco1)CC#N,3.262,1.26613,0.93865,2.7737,70.92,-0.2472,-0.0077,0.2396,1173.0629,0.113084,-416.863415,-416.855137,-416.854192,-416.897658,29.058,-1599.422549596,-1607.5600863081,-1615.8563827971,-1497.781151812 -gdb_26980,C#CCc1cc[nH]c1N,3.18374,1.24309,0.95878,1.319,80.54,-0.187,0.0492,0.2363,1208.3757,0.136412,-380.868416,-380.859541,-380.858597,-380.90214,33.459,-1738.8939549541,-1748.43460179,-1757.917517798,-1623.811941899 -gdb_26981,C#CCc1ccoc1N,3.3039,1.25735,0.95978,0.9955,76.82,-0.1822,0.0366,0.2188,1184.1691,0.123879,-400.740386,-400.731845,-400.7309,-400.773752,32.228,-1670.824916179,-1679.6865982771,-1688.575890771,-1562.255819035 -gdb_26982,C#CCc1c(ocn1)N,3.37442,1.28838,0.96027,2.2167,72.72,-0.1997,0.0181,0.2178,1156.7838,0.11258,-416.80353,-416.795211,-416.794266,-416.83686,30.872,-1561.8441731311,-1569.955981974,-1578.252278463,-1459.62985963 -gdb_26983,c1c[nH]c(c1CC#N)N,3.30799,1.26096,0.95,3.202,75.64,-0.1897,0.0353,0.2251,1178.8373,0.126015,-396.977771,-396.969121,-396.968177,-397.011716,31.547,-1658.911030305,-1667.703686413,-1676.593606416,-1550.345070706 -gdb_26984,c1coc(c1CC#N)N,3.33382,1.28436,0.97051,2.4438,71.84,-0.1951,0.0245,0.2196,1146.592,0.113578,-416.849487,-416.841294,-416.84035,-416.882718,30.16,-1590.682604244,-1598.873479221,-1607.170403219,-1488.406167352 -gdb_26985,c1[nH]c(c(n1)CC#N)N,3.37732,1.29669,0.95436,3.5754,71.41,-0.2065,0.025,0.2315,1148.2178,0.114805,-413.039884,-413.031568,-413.030624,-413.073869,30.045,-1549.283325478,-1557.396389339,-1565.693313337,-1447.119840206 -gdb_26986,c1nc(c(o1)N)CC#N,3.38018,1.32143,0.9761,1.8953,67.77,-0.2123,0.0062,0.2185,1116.5457,0.102249,-432.912258,-432.904293,-432.903349,-432.94538,28.838,-1481.467800339,-1488.912567115,-1496.616495108,-1385.500338933 -gdb_26987,C#CCc1cc[nH]c1O,3.45767,1.27763,0.95426,0.3447,76.5,-0.1792,0.0409,0.2201,1175.2852,0.123918,-400.749887,-400.741388,-400.740444,-400.783289,32.416,-1676.7868791881,-1685.6749166641,-1694.564836667,-1568.2403723681 -gdb_26988,c1c[nH]c(c1CC#N)O,3.43656,1.30793,0.96854,3.0623,71.38,-0.1941,0.0231,0.2172,1137.7474,0.113611,-416.858335,-416.85017,-416.849226,-416.891639,30.353,-1596.2348038761,-1604.4432491051,-1612.740173103,-1494.004175141 -gdb_26989,Cc1cc[nH]c1CC#C,3.06337,1.1928,0.87843,1.1785,85.01,-0.1941,0.0452,0.2393,1304.2893,0.147021,-364.822597,-364.813406,-364.812462,-364.857412,33.819,-1858.746291427,-1868.9778256721,-1879.053737685,-1737.9715167241 -gdb_26990,Cc1c([nH]cn1)CC#C,3.19164,1.17843,0.88864,2.978,80.71,-0.2116,0.0338,0.2454,1278.8494,0.135788,-380.884391,-380.875435,-380.874491,-380.919081,32.425,-1748.9184112291,-1758.4082298361,-1767.891145844,-1634.4425718681 -gdb_26991,Cc1ccoc1CC#C,2.95248,1.24698,0.95611,0.6625,80.39,-0.2136,0.0202,0.2338,1227.7201,0.134571,-384.689881,-384.680949,-384.680004,-384.724526,32.509,-1787.7367454781,-1797.2422518101,-1806.724540309,-1673.5928583781 -gdb_26992,Cc1c(ocn1)CC#C,2.91187,1.20634,0.94964,1.318,76.62,-0.2353,0.0037,0.239,1236.6592,0.123367,-400.753561,-400.744895,-400.743951,-400.787777,31.163,-1679.0923472541,-1687.8755907271,-1696.76551073,-1571.0566327601 -gdb_26993,Cc1cc[nH]c1CC#N,3.02243,1.20084,0.88833,2.536,80,-0.2104,0.0261,0.2365,1271.6322,0.136753,-380.930456,-380.921614,-380.92067,-380.965239,31.742,-1777.824613314,-1787.385967947,-1796.868883955,-1663.4071322901 -gdb_26994,Cc1c([nH]cn1)CC#N,3.14388,1.18541,0.89826,1.918,75.78,-0.2285,0.0152,0.2437,1246.9072,0.125488,-396.991459,-396.982869,-396.981925,-397.025972,30.376,-1667.5003734971,-1676.330680145,-1685.220600148,-1559.2908390101 -gdb_26995,Cc1ccoc1CC#N,2.76382,1.23069,0.95383,4.3456,75.96,-0.2317,0.0016,0.2334,1226.9288,0.124385,-400.79833,-400.789802,-400.788858,-400.832788,30.347,-1707.1852976751,-1716.0551373901,-1724.945057393,-1599.3014403591 -gdb_26996,Cc1c(ocn1)CC#N,2.92289,1.20993,0.95107,3.3615,71.75,-0.2521,-0.0128,0.2393,1208.9505,0.113098,-416.86046,-416.852175,-416.851231,-416.894479,29.064,-1597.568260501,-1605.70140465,-1613.998328648,-1495.7863007011 -gdb_26997,C#CCc1c(cc[nH]1)N,3.07542,1.2018,0.889,1.1255,81.27,-0.1845,0.0464,0.2309,1271.1108,0.136173,-380.86624,-380.857152,-380.856207,-380.900741,33.587,-1737.52849537,-1746.935482789,-1756.417771288,-1622.934056808 -gdb_26998,C#CCc1c(nc[nH]1)N,3.29951,1.18142,0.89066,2.4898,77.14,-0.1891,0.0351,0.2243,1248.6582,0.125143,-396.931893,-396.923157,-396.922212,-396.965953,32.095,-1630.122172403,-1638.8608627371,-1647.750155231,-1521.6283763391 -gdb_26999,C#CCc1c(cco1)N,3.223,1.27137,0.95366,1.1932,77.05,-0.1894,0.0245,0.2139,1188.83,0.124035,-400.736279,-400.727751,-400.726807,-400.769731,32.102,-1668.2477367161,-1677.1175764311,-1686.007496434,-1559.732605346 -gdb_27000,C#CCc1c(nco1)N,3.30721,1.2891,0.96033,1.623,72.79,-0.199,0.0086,0.2076,1159.8671,0.112796,-416.802612,-416.79431,-416.793366,-416.835955,30.766,-1561.2681198691,-1569.3905963651,-1577.687520363,-1459.061963985 -gdb_27001,c1c[nH]c(c1N)CC#N,2.99999,1.21275,0.90334,3.8557,76.3,-0.2063,0.0271,0.2334,1237.2969,0.125997,-396.974722,-396.966041,-396.965097,-397.009011,31.393,-1656.997755364,-1665.7709586931,-1674.660878696,-1548.647658861 -gdb_27002,c1[nH]c(c(n1)N)CC#N,3.00102,1.18722,0.93544,2.2064,72.6,-0.207,0.0109,0.2178,1208.7699,0.114853,-413.039218,-413.030826,-413.029882,-413.073366,30.101,-1548.865404484,-1556.930777661,-1565.227701659,-1446.8042031791 -gdb_27003,c1coc(c1N)CC#N,3.23437,1.29498,0.96499,2.6166,72.1,-0.2031,0.0094,0.2125,1152.4392,0.113723,-416.844523,-416.83634,-416.835396,-416.877829,30.048,-1587.567649568,-1595.764799635,-1604.061723633,-1485.338275851 -gdb_27004,c1nc(c(o1)CC#N)N,3.32183,1.31548,0.97287,2.4284,67.92,-0.2128,-0.0058,0.2069,1122.5123,0.102461,-432.91001,-432.902068,-432.901124,-432.94316,28.719,-1480.057160107,-1487.51635959,-1495.220287583,-1384.107268953 -gdb_27005,C#CCc1c(cc[nH]1)O,3.39909,1.27309,0.94861,3.1,77.13,-0.1841,0.0355,0.2195,1181.8164,0.123801,-400.744373,-400.735744,-400.734799,-400.777932,32.589,-1673.3267945621,-1682.1332558681,-1691.022548362,-1564.8788066551 -gdb_27006,C#CCc1c(nc[nH]1)O,3.35996,1.1784,0.89286,2.258,73.11,-0.1971,0.0302,0.2273,1227.2342,0.112886,-416.813278,-416.804899,-416.803955,-416.847179,30.936,-1567.9611308631,-1576.035289166,-1584.332213164,-1466.1051250011 -gdb_27007,C#CCc1c(nco1)O,3.07697,1.19802,0.9504,0.4993,69.52,-0.2205,-0.0019,0.2186,1191.7778,0.10028,-436.680278,-436.672111,-436.671167,-436.713821,29.71,-1496.7733723581,-1504.092009825,-1511.7959378181,-1401.430282407 -gdb_27008,c1c[nH]c(c1O)CC#N,3.07512,1.20683,0.90203,3.5067,72.49,-0.2012,0.0266,0.2278,1217.191,0.11333,-416.853359,-416.844853,-416.843909,-416.88742,30.745,-1593.1123190921,-1601.1067837521,-1609.40370775,-1491.3567146701 -gdb_27009,c1[nH]c(c(n1)O)CC#N,3.26673,1.18601,0.90746,2.2004,68.35,-0.2144,0.0121,0.2265,1194.624,0.102571,-432.920815,-432.9128,-432.911855,-432.954466,28.882,-1486.837394852,-1494.2507861781,-1501.954086662,-1391.2018857071 -gdb_27010,c1nc(c(o1)CC#N)O,3.08337,1.20303,0.95397,3.8321,64.72,-0.2372,-0.0175,0.2198,1162.7787,0.090052,-452.787634,-452.77987,-452.778926,-452.820943,27.558,-1415.5360572181,-1422.2184005591,-1429.3293325471,-1326.423504128 -gdb_27011,CC1=C(NC(=N)O1)C#C,2.93328,1.32705,0.91892,3.1188,81.06,-0.193,-0.0175,0.1755,1208.0104,0.111123,-416.812176,-416.803293,-416.802349,-416.845886,32.368,-1567.269615945,-1575.027509712,-1583.32443371,-1465.293755864 -gdb_27012,Cc1c([nH]c(=O)[nH]1)C#C,2.90098,1.31029,0.90772,3.5459,80.1,-0.1933,-0.0088,0.1844,1211.7392,0.112284,-416.849365,-416.840683,-416.839739,-416.882477,32.195,-1590.606048146,-1598.490071222,-1606.78699522,-1488.254937683 -gdb_27013,Cc1c([nH]c(=O)o1)C#C,2.94131,1.32733,0.91983,4.3154,75.22,-0.2138,-0.023,0.1908,1185.82,0.099671,-436.721149,-436.712743,-436.711799,-436.754127,30.79,-1522.4202926971,-1529.588955513,-1537.292883506,-1426.722660161 -gdb_27014,CC1=C(OC(=N)N1)C#C,2.8435,1.35939,0.92502,3.4957,82.59,-0.1927,-0.0148,0.1779,1203.072,0.111496,-416.811915,-416.803257,-416.802313,-416.845038,32.13,-1567.105836096,-1575.004919388,-1583.3018433861,-1464.761628232 -gdb_27015,CC1=C(OC(=N)N1)C#N,2.87584,1.3608,0.92907,4.5458,75.77,-0.2184,-0.0378,0.1806,1174.927,0.101422,-432.914585,-432.906395,-432.90545,-432.947458,29.775,-1482.928013782,-1490.231591033,-1497.934891517,-1386.804302635 -gdb_27016,CC1=C(OC(=N)O1)C#C,2.88089,1.37715,0.93719,3.6741,77.01,-0.2175,-0.0289,0.1886,1177.0251,0.099182,-436.682335,-436.674104,-436.67316,-436.715165,30.371,-1498.0641583711,-1505.342635262,-1513.046563255,-1402.273654503 -gdb_27017,CC1=C(OC(=N)O1)C#N,2.90954,1.37909,0.9411,2.2705,70.62,-0.2447,-0.0533,0.1914,1149.3237,0.088872,-452.782721,-452.774867,-452.773923,-452.815393,28.228,-1412.453105501,-1419.078973032,-1426.18990502,-1322.940829178 -gdb_27018,Cc1c(oc(=O)[nH]1)C#C,2.85807,1.3595,0.92661,5.1116,76.26,-0.2122,-0.0213,0.1909,1180.6566,0.09985,-436.719711,-436.711389,-436.710444,-436.752572,30.63,-1521.5179347551,-1528.739308327,-1536.442608811,-1425.746883666 -gdb_27019,Cc1c(oc(=O)o1)C#C,2.89155,1.37823,0.93881,4.8744,71.36,-0.2354,-0.0356,0.1997,1155.4365,0.087341,-456.590556,-456.582543,-456.581599,-456.623263,29.115,-1452.7429483551,-1459.2696694641,-1466.3806014521,-1363.612825013 -gdb_27020,Cc1c(oc(=O)o1)C#N,2.9211,1.37979,0.94264,3.9431,65.14,-0.2669,-0.0611,0.2058,1128.0918,0.07701,-472.689827,-472.682189,-472.681245,-472.722357,27.008,-1366.4322229501,-1372.3050796811,-1378.8230156641,-1283.5684044821 -gdb_27021,NC1=C(NC(=N)O1)C#C,3.06468,1.32432,0.92668,3.7392,78.08,-0.1795,-0.0008,0.1787,1176.6241,0.100452,-432.85905,-432.850496,-432.849552,-432.89193,32.157,-1448.079301467,-1455.154465442,-1462.858393435,-1351.959982883 -gdb_27022,C#Cc1c([nH]c(=O)[nH]1)N,3.0272,1.30627,0.91428,4.0871,76.9,-0.1814,0.0025,0.1839,1181.0299,0.101252,-432.895259,-432.886633,-432.885689,-432.928216,32.163,-1470.800774848,-1477.830758175,-1485.534686168,-1374.729774457 -gdb_27023,C#Cc1c(oc(=O)[nH]1)N,3.0718,1.32392,0.92611,4.3961,72.38,-0.1925,-0.0043,0.1882,1155.7815,0.088569,-452.769255,-452.760854,-452.75991,-452.802125,30.979,-1404.003069307,-1410.285689415,-1417.396621403,-1314.615039766 -gdb_27024,NC1=C(OC(=N)N1)C#C,2.95744,1.3569,0.93204,4.0641,79.28,-0.1844,-0.0021,0.1823,1171.9991,0.10078,-432.858373,-432.849951,-432.849007,-432.891105,31.816,-1447.654477874,-1454.812473037,-1462.51640103,-1351.442287958 -gdb_27025,NC1=C(OC(=N)N1)C#N,2.99309,1.35984,0.93651,5.1342,72.44,-0.2089,-0.0216,0.1872,1143.2662,0.09073,-448.962404,-448.954444,-448.9535,-448.994923,29.484,-1364.330695309,-1370.889419377,-1378.000351365,-1274.362219943 -gdb_27026,NC1=C(OC(=N)O1)C#C,3.00096,1.37468,0.94375,3.992,74.14,-0.1993,-0.0094,0.1898,1146.8487,0.088236,-452.730575,-452.722443,-452.721499,-452.763171,30.415,-1379.731021187,-1386.182441216,-1393.293373204,-1290.17105418 -gdb_27027,NC1=C(OC(=N)O1)C#N,3.03024,1.37842,0.94807,3.5464,67.61,-0.2252,-0.0297,0.1955,1118.4327,0.078077,-468.833177,-468.825478,-468.824534,-468.86555,28.205,-1295.510528261,-1301.344479434,-1307.8624154171,-1212.188000714 -gdb_27028,C#Cc1c([nH]c(=O)o1)N,2.97284,1.35679,0.93335,5.7239,73.15,-0.1993,-0.0087,0.1906,1149.9378,0.089006,-452.765887,-452.757734,-452.75679,-452.798449,30.433,-1401.8896189951,-1408.327861335,-1415.438793323,-1312.308316682 -gdb_27029,C#Cc1c(oc(=O)o1)N,3.00993,1.37605,0.94524,5.4257,68.58,-0.2124,-0.016,0.1964,1125.4041,0.076386,-472.638757,-472.630857,-472.629913,-472.671193,29.17,-1334.38533832,-1340.093787693,-1346.611723676,-1251.462534006 -gdb_27030,C(#N)c1c(oc(=O)o1)N,3.04002,1.37968,0.94957,5.1518,62.23,-0.2405,-0.0369,0.2036,1097.2245,0.066155,-488.740365,-488.732867,-488.731923,-488.772595,27.047,-1249.5411014481,-1254.612629186,-1260.537569164,-1172.866404247 -gdb_27031,C#Cc1c([nH]c(=O)[nH]1)O,3.10492,1.30193,0.9173,3.7265,72.21,-0.1885,0.0008,0.1894,1159.794,0.088644,-452.772239,-452.763796,-452.762851,-452.805142,31.164,-1405.8755561631,-1412.1318208931,-1419.2421253721,-1316.508234419 -gdb_27032,C#Cc1c(oc(=O)[nH]1)O,3.02978,1.33576,0.92705,2.5331,67.72,-0.2044,-0.0078,0.1966,1138.2098,0.076046,-472.643068,-472.634879,-472.633935,-472.675821,29.806,-1337.0905296191,-1342.6176288911,-1349.1355648741,-1254.366645658 -gdb_27033,C#Cc1c(oc(=O)o1)O,2.97991,1.38692,0.94643,3.6991,64.12,-0.225,-0.0205,0.2045,1107.6396,0.063728,-492.511222,-492.503455,-492.502511,-492.543681,28.056,-1266.6269165001,-1271.530271826,-1277.455211804,-1190.4561090261 -gdb_27034,C(#N)c1c(oc(=O)o1)O,3.00671,1.3911,0.95107,4.5284,57.95,-0.258,-0.0458,0.2122,1079.7361,0.053646,-508.611044,-508.603779,-508.602834,-508.64317,25.71,-1180.6619485541,-1184.991133145,-1190.322449609,-1110.65955455 -gdb_27035,Cc1c([nH]c(=O)[nH]1)C=O,2.36409,1.4629,0.90881,5.0695,74.9,-0.2149,-0.0525,0.1623,1201.3714,0.11319,-454.033201,-454.024893,-454.023949,-454.066244,30.247,-1569.2889399071,-1577.4070238401,-1585.703947838,-1466.638507651 -gdb_27036,Cc1c([nH]c(=O)o1)C=O,2.42228,1.47018,0.92013,3.8652,69.98,-0.2357,-0.0677,0.168,1176.1346,0.100384,-473.90349,-473.895376,-473.894432,-473.936456,29.085,-1500.165058503,-1507.516326438,-1515.2202544311,-1404.203872187 -gdb_27037,CC1=C(OC(=N)N1)C=O,2.3709,1.4907,0.9205,5.5378,76.95,-0.2149,-0.0534,0.1615,1198.4295,0.112227,-453.991619,-453.983255,-453.98231,-454.024757,30.348,-1543.1958606691,-1551.278804098,-1559.575100587,-1440.6050417681 -gdb_27038,CC1=C(OC(=N)O1)C=O,2.43125,1.4967,0.93177,3.8295,71.26,-0.2399,-0.0694,0.1705,1173.0931,0.099656,-473.860228,-473.852167,-473.851222,-473.893188,28.875,-1473.0177641451,-1480.4022900571,-1488.1055905411,-1377.0528127751 -gdb_27039,Cc1c(oc(=O)[nH]1)C=O,2.37832,1.4913,0.92184,7.1364,70.52,-0.2383,-0.0608,0.1775,1177.1479,0.100412,-473.897794,-473.889686,-473.888741,-473.930756,29.021,-1496.5907672391,-1503.945800228,-1511.649100712,-1400.6270708871 -gdb_27040,Cc1c(oc(=O)o1)C=O,2.43508,1.4995,0.93342,5.5821,65.56,-0.2632,-0.0764,0.1868,1152.2785,0.087717,-493.767191,-493.759318,-493.758374,-493.800048,27.714,-1426.9071478071,-1433.5210926671,-1440.6320246551,-1337.615127143 -gdb_27041,C(=O)c1c([nH]c(=O)[nH]1)N,2.43546,1.46053,0.91418,6.015,71.98,-0.202,-0.0386,0.1634,1170.0713,0.102168,-470.080804,-470.072629,-470.071685,-470.113533,30.256,-1450.55607949,-1457.868441867,-1465.57236986,-1354.085983375 -gdb_27042,C(=O)c1c(oc(=O)[nH]1)N,2.49732,1.46953,0.92565,4.9347,67.49,-0.2147,-0.0469,0.1678,1144.92,0.0894,-489.95475,-489.946764,-489.94582,-489.987387,29.219,-1383.726998499,-1390.269407333,-1397.3803393211,-1293.936735689 -gdb_27043,NC1=C(OC(=N)N1)C=O,2.45747,1.481,0.92533,6.4498,73.86,-0.2065,-0.0386,0.1679,1167.873,0.101417,-470.039981,-470.031851,-470.030907,-470.072691,30.136,-1424.939279583,-1432.2798798651,-1439.983807858,-1328.4572607971 -gdb_27044,NC1=C(OC(=N)O1)C=O,2.52444,1.48624,0.93608,7.3669,68.75,-0.223,-0.0486,0.1744,1143.9694,0.088576,-489.909692,-489.901771,-489.900827,-489.942319,28.979,-1355.452697977,-1362.035894896,-1369.146826884,-1265.656160077 -gdb_27045,C(=O)c1c([nH]c(=O)o1)N,2.46217,1.48319,0.92678,8.0661,67.72,-0.2242,-0.0462,0.178,1146.5189,0.089511,-489.945878,-489.937979,-489.937034,-489.978438,28.871,-1378.159738651,-1384.756740768,-1391.867045247,-1288.321157648 -gdb_27046,C(=O)c1c(oc(=O)o1)N,2.52658,1.49086,0.93809,6.8221,63.13,-0.2389,-0.055,0.184,1122.1396,0.076765,-509.818485,-509.810768,-509.809823,-509.850977,27.777,-1310.4904231091,-1316.31307912,-1322.8303875941,-1227.346735627 -gdb_27047,C(=O)c1c(oc(=O)[nH]1)O,2.51137,1.47327,0.92855,3.4451,62.48,-0.2289,-0.0539,0.175,1124.4232,0.077106,-509.829171,-509.821476,-509.820532,-509.861647,27.771,-1317.195984283,-1323.0324454921,-1329.5503814751,-1234.042256657 -gdb_27048,C(=O)c1c(oc(=O)o1)O,2.54128,1.49445,0.94105,5.5587,58.26,-0.2552,-0.0627,0.1925,1101.9048,0.064399,-529.691225,-529.683758,-529.682814,-529.72362,26.373,-1242.9045662641,-1247.995546781,-1253.920486759,-1166.4375745421 -gdb_27049,Cc1c(cc[nH]1)CC=O,2.94823,1.22001,0.94156,3.2375,80.84,-0.2011,-0.0121,0.189,1241.528,0.147377,-402.003363,-401.994311,-401.993367,-402.038011,32.555,-1835.502730558,-1845.820861045,-1855.896773058,-1714.36713818 -gdb_27050,Cc1c(cco1)CC=O,3.01965,1.21025,0.93687,2.2517,76.35,-0.218,-0.0221,0.1959,1228.0687,0.134756,-421.872116,-421.86331,-421.862365,-421.9067,31.2,-1765.4149953301,-1774.9989402871,-1784.4812287861,-1650.9768065091 -gdb_27051,Cc1c(nc[nH]1)CC=O,2.95849,1.24797,0.9534,3.9497,76.39,-0.217,-0.0164,0.2006,1211.4817,0.136133,-418.065275,-418.056471,-418.055527,-418.099774,31.151,-1725.7488964221,-1735.333468888,-1744.816384896,-1610.8971791701 -gdb_27052,Cc1c(nco1)CC=O,2.94551,1.12782,0.88908,2.7961,72.15,-0.2334,-0.0229,0.2105,1275.4019,0.123263,-437.935553,-437.926871,-437.925927,-437.970667,30.014,-1656.6181124191,-1665.3906882391,-1674.280608242,-1548.8898773351 -gdb_27053,Cc1c(nc[nH]1)NC=N,3.01473,1.36275,0.97284,1.3115,79.53,-0.1891,0.027,0.2161,1181.8131,0.138524,-414.235727,-414.227268,-414.226324,-414.269301,31.289,-1671.833950651,-1681.634386213,-1691.117302221,-1556.041597408 -gdb_27054,Cc1c(nco1)NC=N,3.09067,1.35998,0.9582,1.4173,75.48,-0.2041,0.0037,0.2078,1171.4349,0.125951,-434.106448,-434.098182,-434.097238,-434.140453,29.999,-1602.981153135,-1612.01414519,-1620.904065193,-1494.196820404 -gdb_27055,Cc1c(cc[nH]1)NC=O,3.04739,1.24694,0.89012,5.1314,80.12,-0.1893,0.021,0.2102,1257,0.136961,-418.07365,-418.064846,-418.063902,-418.107834,31.932,-1731.004284297,-1740.588856763,-1750.071772771,-1615.95490171 -gdb_27056,Cc1c(cco1)NC=O,3.1633,1.23586,0.89361,3.4801,75.83,-0.2058,0.0043,0.2101,1237.2819,0.12437,-437.943396,-437.934803,-437.933859,-437.978335,30.427,-1661.5396655061,-1670.368089627,-1679.25800963,-1553.701616347 -gdb_27057,Cc1c(nc[nH]1)NC=O,3.08309,1.36537,0.96611,3.0586,74.9,-0.2041,0.0113,0.2154,1160.2322,0.126287,-434.139358,-434.13108,-434.130135,-434.173107,30.061,-1623.6324743251,-1632.657936272,-1641.547228766,-1514.68749929 -gdb_27058,Cc1c(nco1)NC=O,3.14609,1.36727,0.95917,1.844,70.73,-0.2208,-0.01,0.2108,1145.38,0.113635,-454.009196,-454.001093,-454.000148,-454.044464,28.781,-1554.225586362,-1562.4723096401,-1570.7686061291,-1452.971361631 -gdb_27059,CC1=C(OC=N)C=CN1,3.19303,1.1359,0.86367,4.4593,79.38,-0.2021,0.023,0.2251,1309.6944,0.136209,-418.041161,-418.032292,-418.031347,-418.075565,31.905,-1710.617144396,-1720.160928777,-1729.643217276,-1595.705813789 -gdb_27060,CC1=C(OC=N)C=CO1,3.29549,1.12429,0.86256,2.7565,75.37,-0.2183,0.0049,0.2232,1294.4124,0.123663,-437.908898,-437.900334,-437.89939,-437.943067,30.446,-1639.8918600241,-1648.738481906,-1657.628401909,-1531.570628935 -gdb_27061,CC1=C(OC=N)N=CN1,3.32633,1.15151,0.85999,4.8743,76.47,-0.2058,0.0179,0.2237,1291.0325,0.125124,-434.107178,-434.098484,-434.09754,-434.14262,30.441,-1603.439234705,-1612.203652908,-1621.093572911,-1495.556632407 -gdb_27062,CC1=C(OC=N)N=CO1,3.44447,1.13738,0.85963,2.5386,72.49,-0.2237,-0.0075,0.2162,1275.8782,0.112507,-453.975833,-453.967392,-453.966447,-454.010806,29.123,-1533.2900035951,-1541.3246288311,-1549.6209253201,-1431.8506637091 -gdb_27063,Cc1c(cc[nH]1)OC=O,3.18075,1.13631,0.86884,5.4712,73.9,-0.2117,0.0061,0.2178,1279.1185,0.123954,-437.94466,-437.935968,-437.935024,-437.979005,30.862,-1662.3328368821,-1671.099137612,-1679.989057615,-1554.122047377 -gdb_27064,Cc1c(cco1)OC=O,3.2746,1.12511,0.86819,3.2233,69.94,-0.2289,-0.0093,0.2196,1263.6414,0.111306,-457.811708,-457.80328,-457.802336,-457.846009,29.464,-1591.1751988091,-1599.218609171,-1607.515533169,-1489.6743630411 -gdb_27065,Cc1c(nc[nH]1)OC=O,3.3038,1.149,0.8659,6.5287,70.65,-0.2211,0.0063,0.2275,1261.154,0.112865,-454.009189,-454.000781,-453.999836,-454.043107,29.42,-1554.2211937991,-1562.276526832,-1570.572823321,-1452.119831918 -gdb_27066,Cc1c(nco1)OC=O,3.42741,1.13317,0.86306,3.9955,66.88,-0.2395,-0.0147,0.2247,1248.0499,0.100176,-473.87719,-473.868991,-473.868047,-473.911097,28.157,-1483.6615718031,-1490.959501473,-1498.663429466,-1388.290871456 -gdb_27067,c1c[nH]c(c1CC=O)N,3.03651,1.29838,0.99124,2.3929,77.53,-0.1883,-0.0199,0.1684,1171.9636,0.136738,-418.05041,-418.041705,-418.04076,-418.084004,32.14,-1716.420975137,-1726.067670994,-1735.549959493,-1601.00136224 -gdb_27068,c1coc(c1CC=O)N,3.19075,1.30481,0.98755,1.9602,73.92,-0.1875,-0.0266,0.161,1150.743,0.124021,-437.920759,-437.912344,-437.9114,-437.954002,31.106,-1647.334744273,-1656.2748649961,-1665.164784999,-1538.43243985 -gdb_27069,c1nc(c(o1)N)CC=O,3.17315,1.35004,1.00619,1.3636,69.54,-0.2038,-0.0338,0.17,1116.0083,0.112683,-453.983335,-453.975105,-453.97416,-454.016578,29.752,-1537.9975761131,-1546.164605748,-1554.460902237,-1435.472645657 -gdb_27070,c1[nH]c(c(n1)NC=N)N,3.18588,1.39232,0.98403,1.145,75.99,-0.1764,0.0234,0.1998,1141.1717,0.128116,-430.286826,-430.27883,-430.277885,-430.31968,30.455,-1555.294861698,-1564.496653674,-1573.385946168,-1445.428075942 -gdb_27071,c1nc(c(o1)N)NC=N,3.2427,1.41178,1.00063,1.5042,72.43,-0.1777,0.0158,0.1934,1111.5489,0.115241,-450.159038,-450.151246,-450.150302,-450.191627,29.421,-1487.377680101,-1495.818931169,-1504.115855167,-1384.082168593 -gdb_27072,c1c[nH]c(c1NC=O)N,3.08027,1.26229,0.89973,6.0147,76.12,-0.1898,0.0244,0.2141,1222.4644,0.126444,-434.120149,-434.111765,-434.110821,-434.153283,31.34,-1611.578653944,-1620.537599937,-1629.42751994,-1502.247760874 -gdb_27073,c1coc(c1NC=O)N,3.18975,1.25458,0.9048,3.8679,71.73,-0.2066,0.0054,0.212,1201.0773,0.11409,-453.992284,-453.984222,-453.983278,-454.025282,29.698,-1543.613154154,-1551.885605301,-1560.182529299,-1440.934483993 -gdb_27074,c1[nH]c(c(n1)NC=O)N,3.24762,1.3956,0.98394,2.4824,71.49,-0.1878,0.0096,0.1975,1117.6052,0.11585,-450.189223,-450.181395,-450.180451,-450.222103,29.314,-1506.319039266,-1514.73770001,-1523.034624008,-1403.206132877 -gdb_27075,c1nc(c(o1)N)NC=O,3.28697,1.42196,1.00701,1.0506,67.77,-0.1914,0.0024,0.1937,1084.5746,0.102986,-470.06074,-470.053128,-470.052184,-470.093267,28.282,-1437.965738914,-1445.631388858,-1453.335316851,-1341.368885981 -gdb_27076,NC1=C(OC=N)C=CN1,3.29079,1.13265,0.86589,3.3472,75.31,-0.1929,0.0228,0.2157,1283.2255,0.125408,-434.085466,-434.076746,-434.075801,-434.119584,31.561,-1589.814759297,-1598.562862266,-1607.45215476,-1481.101335083 -gdb_27077,NC1=C(OC=N)C=CO1,3.38691,1.13212,0.88227,2.0061,71.25,-0.1953,0.0135,0.2087,1253.1957,0.112704,-453.954597,-453.946158,-453.945214,-453.988718,30.336,-1519.964222471,-1528.000102725,-1536.297026723,-1417.990244917 -gdb_27078,NC1=C(OC=N)N=CN1,3.41307,1.14677,0.86229,3.6935,71.75,-0.2085,0.0189,0.2274,1264.6252,0.114147,-450.151069,-450.142359,-450.141415,-450.187507,30.042,-1482.37706088,-1490.242258686,-1498.539182684,-1381.496831513 -gdb_27079,NC1=C(OC=N)N=CO1,3.53121,1.14149,0.87177,2.1557,68.76,-0.2057,-0.0001,0.2056,1239.8552,0.101565,-470.019408,-470.011169,-470.010225,-470.053287,28.963,-1412.029536926,-1419.301738727,-1427.00566672,-1316.2810761611 -gdb_27080,c1c[nH]c(c1OC=O)N,3.2866,1.13099,0.86848,4.6025,70.05,-0.2001,0.0049,0.205,1255.1123,0.113092,-453.988829,-453.980272,-453.979328,-454.022822,30.579,-1541.4451105591,-1549.406944751,-1557.703868749,-1439.390811853 -gdb_27081,c1coc(c1OC=O)N,3.38905,1.13381,0.88628,3.2631,66.15,-0.2024,-0.0025,0.1999,1223.1768,0.100406,-473.857668,-473.849405,-473.848461,-473.891583,29.383,-1471.411341105,-1478.669110199,-1486.373038192,-1376.0456608301 -gdb_27082,c1[nH]c(c(n1)OC=O)N,3.39847,1.14491,0.86807,5.5661,66.51,-0.2157,0.0044,0.2201,1234.4112,0.101927,-470.052815,-470.044471,-470.043527,-470.086802,29.093,-1432.9927300891,-1440.199043445,-1447.902971438,-1337.312040296 -gdb_27083,c1nc(c(o1)N)OC=O,3.51781,1.13695,0.87547,4.1278,63.38,-0.2153,-0.0063,0.2089,1212.2224,0.089165,-489.921383,-489.913324,-489.91238,-489.954998,28.052,-1362.788905696,-1369.285506373,-1376.396438361,-1273.612346688 -gdb_27084,c1c[nH]c(c1CC=O)O,3.13864,1.37891,1.03117,1.7255,73.94,-0.1839,-0.0364,0.1475,1115.7587,0.124582,-437.932844,-437.924683,-437.923738,-437.965716,30.579,-1654.9181905381,-1664.0176985471,-1672.906991041,-1545.783080276 -gdb_27085,c1[nH]c(c(n1)NC=N)O,3.45004,1.08895,0.83005,4.9137,74.42,-0.1867,0.0257,0.2124,1301.1722,0.114268,-450.155885,-450.147438,-450.146494,-450.189476,30.622,-1485.399144224,-1493.4293768971,-1501.7263008951,-1382.7323967341 -gdb_27086,c1c[nH]c(c1NC=O)O,3.13666,1.25352,0.89861,4.9466,71.77,-0.1908,0.0215,0.2123,1203.2727,0.113507,-453.995085,-453.986759,-453.985815,-454.028313,30.691,-1545.3708068631,-1553.477595634,-1561.774519632,-1442.8364637721 -gdb_27087,c1[nH]c(c(n1)NC=O)O,3.37576,1.4474,1.01304,1.7322,67.42,-0.1882,0.0007,0.1889,1072.2861,0.103499,-470.075119,-470.0678,-470.066856,-470.107421,27.562,-1446.988690825,-1454.838200906,-1462.542128899,-1350.250648367 -gdb_27088,OC1=C(OC=N)C=CN1,3.29408,1.44453,1.01129,1.1493,71.14,-0.1735,0.0029,0.1764,1098.4089,0.113834,-453.976711,-453.969072,-453.968128,-454.009481,29.156,-1533.8409564971,-1542.378843951,-1550.675767949,-1431.019214284 -gdb_27089,OC1=C(OC=N)N=CN1,3.47484,1.14757,0.86983,3.8116,67.83,-0.1985,0.0198,0.2183,1238.2544,0.101645,-470.026302,-470.018071,-470.017127,-470.060027,29.371,-1416.355583972,-1423.632805845,-1431.3367338381,-1320.510486821 -gdb_27090,c1c[nH]c(c1OC=O)O,3.34812,1.1328,0.87693,4.1414,65.54,-0.1995,0.0011,0.2006,1229.4187,0.100457,-473.865946,-473.85766,-473.856716,-473.899591,29.817,-1476.6058606071,-1483.849196994,-1491.553124987,-1381.070752902 -gdb_27091,c1[nH]c(c(n1)OC=O)O,3.46123,1.14333,0.8729,5.2705,62.43,-0.211,0.0023,0.2133,1210.9601,0.08935,-489.928435,-489.920424,-489.91948,-489.961792,28.328,-1367.2140991641,-1373.740820273,-1380.851752261,-1277.875642834 -gdb_27092,Cc1cc[nH]c1CC=O,2.8437,1.21235,0.90479,1.1769,81.96,-0.2032,-0.0266,0.1766,1279.9222,0.147207,-402.002428,-401.993238,-401.992293,-402.037992,32.559,-1834.9160096431,-1845.1475438881,-1855.222828392,-1714.355215509 -gdb_27093,Cc1c([nH]cn1)CC=O,3.09903,1.2432,0.90118,3.2358,76.06,-0.2103,-0.0406,0.1697,1248.0869,0.135838,-418.066913,-418.058154,-418.05721,-418.101636,30.948,-1726.7767561641,-1736.3895665351,-1745.872482543,-1612.065600928 -gdb_27094,Cc1ccoc1CC=O,2.92409,1.2116,0.92871,2.2484,77.07,-0.2189,-0.0272,0.1917,1241.0168,0.134681,-421.871242,-421.862379,-421.861435,-421.906219,31.24,-1764.8665524641,-1774.414729408,-1783.897645416,-1650.6749746801 -gdb_27095,Cc1c(ocn1)CC=O,2.92866,1.13842,0.89248,1.7215,72.6,-0.2352,-0.0344,0.2008,1271.6591,0.123088,-437.933895,-437.925148,-437.924204,-437.969213,30.104,-1655.5777024971,-1664.309490232,-1673.199410235,-1547.9774792491 -gdb_27096,CC1=C(NC=C1)OC=N,3.13942,1.18853,0.90469,2.6831,78.3,-0.2051,0.0146,0.2197,1267.0076,0.13601,-418.039864,-418.03095,-418.030006,-418.07445,31.983,-1709.8032652231,-1719.3188116991,-1728.801727707,-1595.006141254 -gdb_27097,Cc1cc[nH]c1OC=O,3.14035,1.18502,0.9022,3.2283,73.32,-0.2134,-0.0054,0.208,1244.1164,0.123768,-437.94277,-437.934061,-437.933116,-437.976975,30.986,-1661.146844872,-1669.902477949,-1678.791770443,-1552.848204107 -gdb_27098,Cc1ccoc1NC=N,2.88318,1.38406,1.02284,2.1323,78.93,-0.1947,0.0118,0.2065,1162.2708,0.136528,-418.039116,-418.030358,-418.029414,-418.073485,31.7,-1709.333888491,-1718.947326371,-1728.430242379,-1594.400595069 -gdb_27099,Cc1c(ocn1)NC=N,2.72726,1.35515,1.07122,3.5048,72.94,-0.2354,0.006,0.2413,1146.6861,0.125002,-434.100609,-434.091979,-434.091035,-434.135167,30.437,-1599.317128084,-1608.121706863,-1617.011626866,-1490.8798078301 -gdb_27100,CC1=C(NC=N1)OC=N,3.25463,1.18403,0.90807,2.4734,74.28,-0.221,0.006,0.227,1242.9864,0.124737,-434.099709,-434.091075,-434.090131,-434.134057,30.546,-1598.752369984,-1607.554438727,-1616.44435873,-1490.18327284 -gdb_27101,Cc1c([nH]cn1)OC=O,3.25172,1.1789,0.90545,2.6105,69.35,-0.2303,-0.0142,0.2161,1220.9142,0.112463,-454.00214,-453.993707,-453.992763,-454.036104,29.564,-1549.797882858,-1557.837528166,-1566.1344521641,-1447.725386391 -gdb_27102,Cc1cc[nH]c1NC=O,3.01383,1.31634,0.92147,2.3861,81,-0.1862,0.0014,0.1875,1225.2573,0.137223,-418.078862,-418.070264,-418.06932,-418.112717,31.473,-1734.2748612051,-1743.988700525,-1753.471616533,-1619.019028157 -gdb_27103,Cc1c([nH]cn1)NC=O,3.19196,1.29691,0.92751,2.8419,76.37,-0.2027,-0.0071,0.1956,1201.1277,0.125812,-434.139933,-434.131478,-434.130533,-434.174661,30.111,-1623.993292,-1632.9076848541,-1641.796977348,-1515.662648276 -gdb_27104,Cc1ccoc1NC=O,2.94706,1.38332,1.01058,2.8505,74.65,-0.2082,-0.0024,0.2057,1144.6088,0.124419,-437.941479,-437.932995,-437.932051,-437.975576,30.402,-1660.3367307531,-1669.233553355,-1678.123473358,-1551.970319016 -gdb_27105,Cc1c(ocn1)NC=O,3.01101,1.39252,1.01093,3.7964,70.49,-0.2247,-0.0138,0.2108,1121.9706,0.11302,-454.003045,-453.994763,-453.993818,-454.036886,29.184,-1550.365778503,-1558.50017767,-1566.796474159,-1448.216098429 -gdb_27106,CC1=C(OC=N)OC=C1,3.1503,1.18853,0.88994,2.9982,75.24,-0.2157,0.007,0.2227,1269.9537,0.123629,-437.909687,-437.901074,-437.90013,-437.944056,30.486,-1640.3869646251,-1649.202838566,-1658.092758569,-1532.191235336 -gdb_27107,CC1=C(OC=N)OC=N1,3.28726,1.17201,0.89625,2.3267,70.83,-0.2362,-0.0032,0.233,1247.0243,0.112169,-453.970354,-453.96192,-453.960976,-454.004876,29.217,-1529.851881784,-1537.890899583,-1546.187823581,-1428.129535339 -gdb_27108,Cc1ccoc1OC=O,3.11372,1.19008,0.89955,3.763,69.56,-0.2291,-0.011,0.2182,1237.5039,0.111299,-457.811723,-457.803271,-457.802327,-457.84627,29.463,-1591.184611444,-1599.2129615901,-1607.5098855881,-1489.8381428901 -gdb_27109,Cc1c(ocn1)OC=O,3.23274,1.18119,0.9093,1.9555,65.34,-0.2503,-0.0209,0.2293,1209.7473,0.099922,-473.871922,-473.863699,-473.862755,-473.906303,28.18,-1480.3558543911,-1487.6387238451,-1495.3426518381,-1385.28259331 -gdb_27110,c1c[nH]c(c1N)CC=O,2.91078,1.21793,0.91178,2.3277,79.07,-0.1827,-0.0217,0.161,1246.6318,0.136196,-418.046374,-418.03724,-418.036296,-418.081594,32.568,-1713.8883488131,-1723.265843309,-1732.748759317,-1599.48906555 -gdb_27111,c1[nH]c(c(n1)N)CC=O,3.16819,1.25077,0.90892,2.8985,72.75,-0.1881,-0.0368,0.1513,1213.9662,0.125267,-434.114888,-434.106424,-434.10548,-434.148637,30.592,-1608.2773290951,-1617.186074368,-1626.075994371,-1499.33235406 -gdb_27112,c1coc(c1N)CC=O,3.09614,1.30994,0.98146,1.9655,74.72,-0.1948,-0.0286,0.1662,1158.0735,0.124109,-437.916529,-437.908077,-437.907133,-437.950074,30.984,-1644.6803812031,-1653.597284093,-1662.487204096,-1535.967584498 -gdb_27113,c1nc(c(o1)CC=O)N,3.18532,1.32594,0.98771,2.0002,70.19,-0.2025,-0.0354,0.1671,1130.0028,0.112724,-453.981906,-453.973606,-453.972661,-454.01546,29.828,-1537.100865752,-1545.2239697571,-1553.520266246,-1434.771090595 -gdb_27114,NC1=C(NC=C1)OC=N,3.21395,1.18688,0.90966,2.1245,74.6,-0.1845,0.0173,0.2018,1242.0124,0.12512,-434.083207,-434.074413,-434.073469,-434.1174,31.919,-1588.397216466,-1597.098883769,-1605.988803772,-1479.730855427 -gdb_27115,c1c[nH]c(c1N)OC=O,3.22047,1.18323,0.90667,3.2791,69.71,-0.1914,-0.0024,0.1891,1219.0384,0.112794,-453.986085,-453.977456,-453.976512,-454.019979,30.989,-1539.723225863,-1547.639879407,-1555.936803405,-1437.606803766 -gdb_27116,c1coc(c1N)NC=N,3.06567,1.30898,0.92178,3.1984,78.93,-0.183,0.0134,0.1963,1214.1314,0.125957,-434.079657,-434.071156,-434.070212,-434.114078,31.092,-1586.169559516,-1595.055086956,-1603.945006959,-1477.646270529 -gdb_27117,c1nc(c(o1)NC=N)N,3.16159,1.30338,0.94787,2.6907,73.43,-0.2017,0.0016,0.2033,1178.6961,0.11454,-450.145228,-450.136843,-450.135898,-450.180162,29.827,-1478.711780811,-1486.780919042,-1495.077215531,-1376.887777908 -gdb_27118,NC1=C(NC=N1)OC=N,3.34459,1.18184,0.91379,1.6756,70.65,-0.1948,0.0108,0.2056,1217.8996,0.114001,-450.146798,-450.138338,-450.137394,-450.180791,30.329,-1479.696969941,-1487.719044997,-1496.015968995,-1377.282481069 -gdb_27119,c1[nH]c(c(n1)N)OC=O,3.34476,1.17574,0.91027,2.5965,65.81,-0.2023,-0.0091,0.1932,1196.2712,0.101716,-470.049245,-470.040996,-470.040051,-470.082792,29.375,-1430.752522959,-1438.01844967,-1445.721750154,-1334.795729206 -gdb_27120,c1c[nH]c(c1N)NC=O,3.02725,1.3387,0.93279,2.6149,76.98,-0.186,0.006,0.192,1189.1225,0.126896,-434.124818,-434.116633,-434.115689,-434.157658,30.747,-1614.508493465,-1623.592313749,-1632.482233752,-1504.993112749 -gdb_27121,c1[nH]c(c(n1)N)NC=O,3.20652,1.32034,0.93985,1.8925,72.28,-0.2028,-0.0044,0.1983,1164.0853,0.115554,-450.188526,-450.180503,-450.179559,-450.221424,29.359,-1505.881665493,-1514.177961982,-1522.47488598,-1402.780054266 -gdb_27122,c1coc(c1N)NC=O,3.14824,1.4103,1.01203,2.027,72.51,-0.184,-0.0006,0.1834,1108.5209,0.114263,-453.990868,-453.983004,-453.98206,-454.023421,29.685,-1542.72460141,-1551.121299339,-1559.418223337,-1439.766689744 -gdb_27123,c1nc(c(o1)NC=O)N,3.26651,1.29332,0.93105,3.315,69.17,-0.2171,-0.0136,0.2036,1163.6762,0.102338,-470.046953,-470.038841,-470.037897,-470.08106,28.584,-1429.314272331,-1436.666167775,-1444.370095768,-1333.708883618 -gdb_27124,NC1=C(OC=N)OC=C1,3.2079,1.19192,0.90722,2.7003,71.12,-0.1999,0.013,0.2128,1231.923,0.112905,-453.952998,-453.944628,-453.943684,-453.986957,30.181,-1518.96083558,-1527.040013955,-1535.336937953,-1416.885201568 -gdb_27125,NC1=C(OC=N)OC=N1,3.35639,1.17548,0.91109,1.4529,67.07,-0.2109,-0.0009,0.21,1210.9044,0.101583,-470.016837,-470.008699,-470.007755,-470.050608,28.9,-1410.416211287,-1417.751791497,-1425.45571949,-1314.59997955 -gdb_27126,c1coc(c1N)OC=O,3.21147,1.19035,0.90811,3.9092,66.07,-0.2077,-0.0078,0.1999,1205.4819,0.100619,-473.855312,-473.847134,-473.84619,-473.888966,29.227,-1469.9329299011,-1477.24403726,-1484.947965253,-1374.403469777 -gdb_27127,c1nc(c(o1)OC=O)N,3.35842,1.17447,0.91051,2.272,62.18,-0.2186,-0.0162,0.2024,1185.1692,0.089263,-489.918843,-489.910883,-489.909939,-489.952329,27.965,-1361.195032836,-1367.753756904,-1374.864688892,-1271.9375251671 -gdb_27128,c1c[nH]c(c1O)CC=O,2.93402,1.21121,0.91,2.3705,74.67,-0.1933,-0.0211,0.1721,1230.1837,0.123717,-437.92529,-437.916433,-437.915489,-437.96015,31.594,-1650.1779875521,-1658.840749297,-1667.7306693,-1542.2903651821 -gdb_27129,c1[nH]c(c(n1)O)CC=O,3.24763,1.24606,0.90673,1.7744,68.76,-0.1964,-0.0376,0.1588,1194.0026,0.113002,-453.996651,-453.988522,-453.987577,-454.030673,29.39,-1546.3534859571,-1554.583894001,-1562.88019049,-1444.3173850121 -gdb_27130,c1nc(c(o1)CC=O)O,3.27667,1.09185,0.86575,2.4478,65.67,-0.2258,-0.0283,0.1975,1251.5752,0.100147,-473.861225,-473.853083,-473.852138,-473.895307,28.524,-1473.6433906181,-1480.9770883011,-1488.6803887851,-1378.3825043461 -gdb_27131,OC1=C(NC=C1)OC=N,3.22067,1.45219,1.00889,4.1036,72.45,-0.1771,-0.0039,0.1732,1101.7938,0.113661,-453.969622,-453.961747,-453.960802,-454.002646,29.651,-1529.3925451961,-1537.7823405261,-1546.078637015,-1426.7301902691 -gdb_27132,c1c[nH]c(c1O)OC=O,3.24803,1.17589,0.90487,2.7457,65.72,-0.2064,-0.0118,0.1946,1204.2165,0.100278,-473.861883,-473.85356,-473.852615,-473.895479,29.909,-1474.05629154,-1481.276410094,-1488.979710578,-1378.4904358941 -gdb_27133,c1coc(c1O)NC=N,2.7323,1.3586,1.06523,2.1085,70.28,-0.2048,0.0193,0.2242,1128.329,0.112757,-453.957241,-453.948663,-453.947719,-453.991445,30.701,-1521.623356267,-1529.57201277,-1537.868936768,-1419.70146196 -gdb_27134,c1nc(c(o1)NC=N)O,2.86075,1.34393,1.07352,2.292,66.13,-0.2195,0.0018,0.2213,1104.4735,0.101982,-470.026302,-470.018188,-470.017244,-470.059959,28.963,-1416.355583972,-1423.706224398,-1431.410152391,-1320.467816209 -gdb_27135,OC1=C(NC=N1)OC=N,3.49332,1.192,0.91133,2.5914,67.43,-0.2028,0.0097,0.2125,1195.297,0.101544,-470.025613,-470.017383,-470.016439,-470.059784,29.28,-1415.923230271,-1423.201079653,-1430.905007646,-1320.358002134 -gdb_27136,c1[nH]c(c(n1)O)OC=O,3.45927,1.18154,0.91121,3.7078,62.34,-0.2142,-0.0096,0.2047,1174.4283,0.089359,-489.927948,-489.920005,-489.919061,-489.961266,28.209,-1366.908502281,-1373.477894002,-1380.58882599,-1277.5455731001 -gdb_27137,c1c[nH]c(c1O)NC=O,3.10937,1.3276,0.93037,2.5047,73.56,-0.1779,0.0068,0.1847,1169.7643,0.113457,-454.000956,-453.992416,-453.991472,-454.035541,30.63,-1549.054912202,-1557.027414047,-1565.324338045,-1447.372098824 -gdb_27138,c1[nH]c(c(n1)O)NC=O,3.32494,1.30444,0.93689,1.5507,69.14,-0.1908,-0.0034,0.1874,1145.4481,0.102954,-470.067915,-470.060129,-470.059185,-470.1005,28.723,-1442.4681159891,-1450.0245793671,-1457.7285073601,-1345.907658578 -gdb_27139,c1nc(c(o1)NC=O)O,2.87265,1.34553,1.07592,3.1801,61.81,-0.2308,-0.0079,0.2229,1082.2126,0.089856,-489.927843,-489.920028,-489.919084,-489.961474,27.613,-1366.842613836,-1373.492326709,-1380.603258697,-1277.676094972 -gdb_27140,OC1=C(OC=N)OC=C1,3.2681,1.184,0.90264,2.3899,67.13,-0.212,0.0051,0.2172,1216.747,0.100394,-473.828753,-473.820667,-473.819723,-473.862388,29.099,-1453.2669183701,-1460.635756557,-1468.3396845501,-1357.725535575 -gdb_27141,OC1=C(OC=N)OC=N1,3.40743,1.18386,0.91948,3.094,63.33,-0.2275,-0.01,0.2175,1185.2349,0.089094,-489.893271,-489.885393,-489.884448,-489.927099,27.718,-1345.1483726881,-1351.758552494,-1358.868856973,-1256.1054730971 -gdb_27142,c1coc(c1O)OC=O,3.26697,1.1808,0.90303,2.5702,62.13,-0.2217,-0.0164,0.2053,1191.439,0.088086,-493.73056,-493.72265,-493.721706,-493.763996,28.123,-1403.9208656281,-1410.511592655,-1417.622524643,-1314.9921726751 -gdb_27143,c1nc(c(o1)OC=O)O,3.41942,1.18315,0.91822,3.4728,58.52,-0.2354,-0.0209,0.2144,1159.7584,0.076848,-509.795406,-509.78774,-509.786796,-509.828709,26.728,-1296.0081428981,-1301.862801868,-1308.380737851,-1213.3733652151 -gdb_27144,Cc1cc[nH]c1C2CC2,2.83811,1.3028,0.96693,1.6604,88.3,-0.1838,0.0481,0.2318,1267.0573,0.171879,-366.042571,-366.033584,-366.03264,-366.077845,33.536,-1996.439336279,-2008.5759878481,-2019.837891871,-1862.581626435 -gdb_27145,CC1=C(NC=C1)C1CN1,2.78741,1.40552,0.98969,0.836,83.04,-0.2012,0.038,0.2392,1203.9633,0.161248,-382.082643,-382.074019,-382.073075,-382.116519,32.23,-1872.9807055831,-1884.4559626661,-1895.124870684,-1744.623112124 -gdb_27146,CC1=C(NC=C1)C1CO1,2.90352,1.33761,0.97913,1.0396,80.86,-0.1965,0.0329,0.2293,1210.077,0.148322,-401.967742,-401.959257,-401.958313,-402.001441,31.401,-1813.150232469,-1823.824160559,-1833.900072572,-1691.41913405 -gdb_27147,Cc1cc[nH]c1N2CC2,2.85412,1.39151,1.01596,2.6912,84.91,-0.189,0.045,0.234,1203.2751,0.160024,-382.073568,-382.064889,-382.063945,-382.107386,32.66,-1867.2860614081,-1878.726805496,-1889.395713514,-1738.8920724271 -gdb_27148,Cc1c([nH]cn1)C2CC2,2.97596,1.28587,0.97275,3.5141,83.94,-0.1993,0.0351,0.2344,1243.6311,0.160719,-382.105059,-382.096414,-382.09547,-382.139244,32.098,-1887.046947327,-1898.509026721,-1909.177934739,-1758.883254149 -gdb_27149,CC1=C(NC=N1)C1CN1,2.89056,1.39555,0.99781,1.6553,78.77,-0.2176,0.0248,0.2424,1178.8743,0.149997,-398.144712,-398.136357,-398.135413,-398.178288,30.831,-1763.32539036,-1774.080267111,-1784.156179124,-1641.156918168 -gdb_27150,CC1=C(NC=N1)C1CO1,3.05582,1.31581,0.98388,2.4001,76.41,-0.2131,0.0211,0.2342,1188.0016,0.137014,-418.029156,-418.020899,-418.019955,-418.062676,30.059,-1703.083898851,-1713.01171874,-1722.494634748,-1587.617850288 -gdb_27151,Cc1ccoc1C2CC2,2.88512,1.33464,0.98951,0.6314,84.58,-0.1982,0.0256,0.2238,1233.2265,0.159739,-385.915388,-385.906864,-385.90592,-385.949204,31.915,-1928.9017976271,-1940.440433119,-1951.109341137,-1800.866743794 -gdb_27152,CC1=C(OC=C1)C1CN1,2.92389,1.34729,0.99402,1.8026,80.99,-0.2058,0.0128,0.2186,1203.9533,0.148828,-401.955291,-401.946984,-401.94604,-401.9888,30.807,-1805.3371179101,-1816.122742602,-1826.198654615,-1683.4867927811 -gdb_27153,CC1=C(OC=C1)C1CO1,2.94398,1.3467,0.98937,2.1727,77.27,-0.2166,0.0062,0.2228,1190.371,0.135758,-421.834704,-421.826442,-421.825498,-421.868359,30.113,-1741.9386286221,-1751.863938475,-1761.346854483,-1626.91748394 -gdb_27154,Cc1ccoc1N2CC2,2.8959,1.42718,1.03975,0.6398,81.09,-0.2039,0.0229,0.2268,1170.382,0.147903,-401.949264,-401.940972,-401.940028,-401.982708,30.971,-1801.5551211671,-1812.350158494,-1822.426070507,-1679.664007953 -gdb_27155,Cc1c(ocn1)C2CC2,3.03123,1.31346,0.99405,1.9742,80.35,-0.2154,0.0104,0.2258,1211.8211,0.148492,-401.979073,-401.970791,-401.969847,-402.012591,30.605,-1820.2605369481,-1831.061849365,-1841.137761378,-1698.4158594 -gdb_27156,CC1=C(OC=N1)C1CN1,3.07389,1.32509,0.99826,1.0309,76.81,-0.2222,-0.0021,0.2201,1182.8495,0.13747,-418.018225,-418.01013,-418.009185,-418.051549,29.541,-1696.224597972,-1706.254074319,-1715.736362818,-1580.635557645 -gdb_27157,CC1=C(OC=N1)C1CO1,3.09889,1.32457,0.99404,1.8262,72.96,-0.2351,-0.0077,0.2274,1168.7581,0.124493,-437.897613,-437.889593,-437.888649,-437.93096,28.812,-1632.810420959,-1641.998407737,-1650.88832774,-1523.973377472 -gdb_27158,Cc1c(ocn1)N2CC2,3.04106,1.40221,1.04411,2.3777,76.91,-0.222,0.0073,0.2293,1149.9093,0.136584,-418.011839,-418.003747,-418.002802,-418.045147,29.697,-1692.2173254981,-1702.248684372,-1711.730972871,-1576.618245027 -gdb_27159,c1c[nH]c(c1N)C2CC2,2.838,1.40049,0.9905,1.8675,83.41,-0.1695,0.0515,0.2211,1203.2656,0.161349,-382.087853,-382.079224,-382.078279,-382.121406,33.192,-1876.250027473,-1887.722147011,-1898.39042752,-1747.689748607 -gdb_27160,NC1=C(NC=C1)C1CN1,2.8703,1.40962,0.99867,1.3128,79.84,-0.1799,0.0415,0.2214,1172.8495,0.150443,-398.12729,-398.118903,-398.117959,-398.160351,32.12,-1752.392928562,-1763.127725025,-1773.203637038,-1629.901289235 -gdb_27161,NC1=C(NC=C1)C1CO1,2.99524,1.3301,0.9809,0.3358,77.86,-0.1773,0.0358,0.2131,1183.3915,0.137401,-418.011281,-418.002945,-418.002,-418.044498,31.348,-1691.867175476,-1701.745422154,-1711.227710653,-1576.210991686 -gdb_27162,c1c[nH]c(c1N)N2CC2,2.93341,1.39208,1.02111,2.6697,81.64,-0.1682,0.0478,0.216,1173.7181,0.149216,-398.118238,-398.10974,-398.108795,-398.151466,32.494,-1746.712717094,-1757.377860058,-1767.453144562,-1624.32587177 -gdb_27163,c1[nH]c(c(n1)N)C2CC2,2.95288,1.38839,0.99704,3.224,79.19,-0.1781,0.0379,0.216,1179.8629,0.150292,-398.153558,-398.145257,-398.144313,-398.186825,31.654,-1768.876334974,-1779.665097211,-1789.741009224,-1646.513962501 -gdb_27164,NC1=C(NC=N1)C1CN1,2.98775,1.39655,1.00462,1.6026,75.72,-0.1879,0.0277,0.2156,1149.9301,0.139252,-414.192796,-414.184691,-414.183746,-414.225704,30.669,-1644.894361772,-1654.91693552,-1664.399224019,-1528.684087535 -gdb_27165,NC1=C(NC=N1)C1CO1,3.16926,1.3056,0.98573,1.5078,73.53,-0.1872,0.0226,0.2099,1162.0115,0.12627,-434.076608,-434.068561,-434.067617,-434.109669,29.856,-1584.256284575,-1593.426701101,-1602.316621104,-1474.879583348 -gdb_27166,c1coc(c1N)C2CC2,2.96692,1.32858,0.99099,1.5341,81.3,-0.1793,0.028,0.2073,1206.5153,0.14881,-401.958319,-401.94991,-401.948966,-401.99209,31.768,-1807.237215162,-1817.958833936,-1828.034745949,-1685.551297391 -gdb_27167,NC1=C(OC=C1)C1CN1,2.91708,1.45087,1.0263,1.8351,75.52,-0.1946,0.0192,0.2137,1137.0575,0.137985,-417.996807,-417.988655,-417.987711,-418.030418,30.554,-1682.78461021,-1692.778318544,-1702.261234552,-1567.375664966 -gdb_27168,NC1=C(OC=C1)C1CO1,3.01904,1.34536,0.98995,2.0055,74.15,-0.1962,0.0089,0.2051,1163.163,0.124974,-437.879391,-437.871321,-437.870377,-437.912578,29.966,-1621.375951961,-1630.532563289,-1639.422483292,-1512.438507034 -gdb_27169,c1coc(c1N)N2CC2,2.97569,1.42454,1.04335,1.0308,77.99,-0.183,0.026,0.2091,1142.2279,0.137291,-417.993747,-417.985734,-417.98479,-418.026571,30.613,-1680.86443267,-1690.945364755,-1700.428280763,-1564.961637843 -gdb_27170,c1nc(c(o1)C2CC2)N,3.12591,1.30647,0.99474,1.7999,77.19,-0.1905,0.0107,0.2012,1186.2574,0.137646,-418.025234,-418.017056,-418.016112,-418.058733,30.398,-1700.622808553,-1710.600201653,-1720.083117661,-1585.143582301 -gdb_27171,NC1=C(OC=N1)C1CN1,3.02684,1.44488,1.04084,0.5504,71.52,-0.2074,0.0018,0.2092,1109.22,0.126903,-434.063536,-434.055677,-434.054733,-434.09658,29.09,-1576.053486927,-1585.341875145,-1594.231795148,-1466.666118047 -gdb_27172,NC1=C(OC=N1)C1CO1,3.19313,1.32043,0.99386,0.8774,70.02,-0.2076,-0.0056,0.202,1142.5273,0.113789,-453.945809,-453.938,-453.937055,-453.97878,28.593,-1514.449673379,-1522.880884303,-1531.177180792,-1411.754060475 -gdb_27173,c1nc(c(o1)N2CC2)N,3.14388,1.39418,1.04574,2.1281,74.02,-0.1918,0.0101,0.2019,1123.7499,0.125931,-434.058924,-434.051083,-434.050139,-434.091691,29.416,-1573.159415419,-1582.459098799,-1591.349018802,-1463.598226546 -gdb_27174,c1c[nH]c(c1O)C2CC2,2.94739,1.30393,0.9741,1.2916,80.84,-0.1732,0.0461,0.2194,1217.3046,0.148297,-401.964882,-401.956176,-401.955232,-401.998893,32.67,-1811.355556729,-1821.89080533,-1831.966717343,-1689.820241118 -gdb_27175,OC1=C(NC=C1)C1CN1,2.93985,1.4117,1.00807,1.239,75.87,-0.1929,0.0338,0.2267,1147.3724,0.137969,-418.005906,-417.997769,-417.996825,-418.038822,31.031,-1688.494314601,-1698.4974355701,-1707.980351578,-1572.649250602 -gdb_27176,OC1=C(NC=C1)C1CO1,3.02805,1.33267,0.98432,1.5416,73.58,-0.1872,0.032,0.2193,1162.2093,0.124877,-437.889887,-437.881743,-437.880799,-437.922926,30.411,-1627.962286425,-1637.072462087,-1645.96238209,-1518.931970166 -gdb_27177,c1c[nH]c(c1O)N2CC2,2.9781,1.39027,1.02413,3.8127,77.35,-0.1787,0.0423,0.221,1152.1486,0.136795,-417.997351,-417.989129,-417.988184,-418.030363,31.35,-1683.125975106,-1693.0757578101,-1702.558046309,-1567.341151971 -gdb_27178,c1[nH]c(c(n1)O)C2CC2,3.11782,1.28118,0.97879,2.7052,76.66,-0.1856,0.0301,0.2157,1195.608,0.137693,-418.033657,-418.025563,-418.024619,-418.066896,30.714,-1705.90831686,-1715.938420716,-1725.421336724,-1590.265938268 -gdb_27179,OC1=C(NC=N1)C1CN1,3.09678,1.39849,1.02401,1.8429,72.19,-0.2001,0.0196,0.2196,1120.6191,0.127083,-434.07508,-434.067291,-434.066347,-434.108108,29.311,-1583.297450823,-1592.6297646711,-1601.519684674,-1473.9000417991 -gdb_27180,OC1=C(NC=N1)C1CO1,3.21721,1.3072,0.98904,1.7142,69.29,-0.1999,0.0177,0.2176,1140.4514,0.11409,-453.957964,-453.950282,-453.949338,-453.990664,28.573,-1522.077045274,-1530.587949841,-1538.884873839,-1419.211377431 -gdb_27181,c1[nH]c(c(n1)O)N2CC2,3.15392,1.35511,1.02422,3.7947,73.39,-0.1908,0.0267,0.2175,1137.8704,0.125577,-434.060365,-434.052442,-434.051497,-434.093441,29.829,-1574.063655888,-1583.31188353,-1592.201176024,-1464.696367296 -gdb_27182,c1coc(c1O)C2CC2,2.99443,1.33132,0.99415,1.4764,77.4,-0.1879,0.0226,0.2105,1185.6894,0.136058,-421.83585,-421.827507,-421.826562,-421.869535,30.946,-1742.657753936,-1752.5322355601,-1762.0145240591,-1627.655434524 -gdb_27183,c1coc(c1O)N2CC2,3.01617,1.42199,1.0454,1.6971,73.68,-0.1945,0.0202,0.2146,1121.2742,0.124961,-437.871679,-437.863981,-437.863036,-437.904226,29.395,-1616.536602553,-1625.9266472291,-1634.8159397231,-1507.197551866 -gdb_27184,c1nc(c(o1)C2CC2)O,3.17841,1.3049,0.99825,0.631,73.3,-0.2018,0.0042,0.206,1165.138,0.125352,-437.905075,-437.897276,-437.896332,-437.938002,29.207,-1637.4928931171,-1646.819559384,-1655.709479387,-1528.39229585 -gdb_27185,OC1=C(OC=N1)C1CN1,3.22718,1.31609,1.00251,1.7529,69.79,-0.21,-0.0076,0.2024,1136.053,0.114366,-453.944287,-453.936695,-453.935751,-453.976975,28.098,-1513.494604681,-1522.061985058,-1530.358909056,-1410.62140673 -gdb_27186,OC1=C(OC=N1)C1CO1,3.25782,1.31602,0.99863,1.8581,65.98,-0.2216,-0.012,0.2096,1121.7166,0.101448,-473.824653,-473.81716,-473.816216,-473.857326,27.313,-1450.6941314701,-1458.435082494,-1466.139010487,-1354.549085017 -gdb_27187,c1nc(c(o1)N2CC2)O,3.21389,1.38192,1.04545,1.7604,69.98,-0.2077,0.0015,0.2092,1107.3842,0.113416,-453.935074,-453.927484,-453.92654,-453.967747,28.26,-1507.713364264,-1516.281999659,-1524.578923657,-1404.830753678 -gdb_27188,CC1=C2C3CC3N2C=C1,3.14833,1.63302,1.21163,1.5871,84.01,-0.1946,0.0241,0.2187,1050.3478,0.149231,-364.785965,-364.778492,-364.777548,-364.817983,29.332,-1835.759381739,-1847.0689764461,-1857.144888459,-1713.2294643631 -gdb_27189,CC1=C2C3CC3N2C=N1,3.39253,1.5766,1.19619,3.6062,79.85,-0.2084,0.0175,0.2259,1041.0259,0.137794,-380.844526,-380.837197,-380.836253,-380.876519,28.213,-1723.902764944,-1734.4135406941,-1743.896456702,-1607.7345338101 -gdb_27190,NC1=C2C3CC3N2C=C1,3.20298,1.65945,1.23662,0.8238,80.93,-0.1735,0.0248,0.1983,1009.7832,0.138619,-380.830374,-380.823192,-380.822248,-380.861697,29.052,-1715.022257576,-1725.6252771491,-1735.108193157,-1598.433595412 -gdb_27191,NC1=C2C3CC3N2C=N1,3.46107,1.60546,1.22676,2.6882,76.72,-0.1815,0.016,0.1976,997.5217,0.127363,-396.892251,-396.885286,-396.884342,-396.923484,27.793,-1605.246460625,-1615.0964693981,-1623.986389401,-1494.978696618 -gdb_27192,OC1=C2C3CC3N2C=C1,3.25294,1.6474,1.23114,1.3773,76.47,-0.185,0.0212,0.2062,992.5601,0.126037,-400.707159,-400.700187,-400.699243,-400.738319,28.062,-1649.9746746361,-1659.8209183551,-1668.710838358,-1540.021292638 -gdb_27193,OC1=C2C3CC3N2C=N1,3.53703,1.59208,1.2205,2.8133,72.3,-0.1956,0.0117,0.2073,980.285,0.115065,-416.772226,-416.765593,-416.764649,-416.803208,26.507,-1542.2006313951,-1551.3704204121,-1559.66734441,-1438.512926762 -gdb_27194,Cc1c2c(c[nH]1)CC=C2,3.22063,1.55482,1.06237,1.8096,88.26,-0.1805,0.0153,0.1958,1119.6711,0.149972,-364.865306,-364.857541,-364.856596,-364.897452,30.378,-1885.546573308,-1896.6729353871,-1906.748219891,-1763.0969770841 -gdb_27195,Cc1c2c(co1)CC=C2,3.33588,1.54548,1.07014,0.7601,83.93,-0.1966,-0.0022,0.1944,1099.1067,0.137697,-384.7348,-384.727416,-384.726472,-384.766578,28.791,-1815.9238222491,-1826.4007125131,-1835.883628521,-1699.9808668461 -gdb_27196,Cc1c2c(c[nH]1)[nH]cn2,3.33619,1.64771,1.11061,3.1975,79.55,-0.1733,0.0181,0.1914,1043.5836,0.127407,-396.979507,-396.971862,-396.970918,-397.011555,29.195,-1660.000385929,-1669.423688582,-1678.313608585,-1550.244041757 -gdb_27197,Cc1c2c(co1)[nH]cn2,3.45785,1.63757,1.11903,2.9149,75.53,-0.1883,-0.005,0.1833,1023.4266,0.114964,-416.846014,-416.838741,-416.837796,-416.877689,27.649,-1588.503265487,-1597.2714487441,-1605.567745233,-1485.250424591 -gdb_27198,Cc1c2c(c[nH]1)ocn2,3.41089,1.64363,1.11689,2.7851,74.79,-0.1941,0.0011,0.1952,1024.3559,0.115343,-416.849508,-416.842317,-416.841372,-416.881277,27.365,-1590.6957819331,-1599.515420928,-1607.811717417,-1487.501926883 -gdb_27199,Cc1c2c(co1)ocn2,3.53586,1.63449,1.12562,0.5008,70.88,-0.2102,-0.0215,0.1887,1004.2455,0.102854,-436.714636,-436.707812,-436.706868,-436.746031,25.847,-1518.33332658,-1526.494708634,-1534.198636627,-1421.642347297 -gdb_27200,c1c2c(c([nH]1)N)C=CC2,3.28161,1.55534,1.06771,1.0415,83.55,-0.18,0.0136,0.1936,1089.2136,0.139171,-380.909504,-380.901843,-380.900899,-380.941773,29.932,-1764.6770447461,-1774.979487508,-1784.462403516,-1648.682006096 -gdb_27201,c1c2c(c(o1)N)C=CC2,3.42163,1.55403,1.07708,1.4003,80.96,-0.1723,0.0089,0.1812,1065.7933,0.126793,-400.780552,-400.773298,-400.772353,-400.811989,28.769,-1696.029442673,-1705.6987288541,-1714.588021348,-1586.249880668 -gdb_27202,c1c2c(c([nH]1)N)nc[nH]2,3.41014,1.64393,1.11574,2.4722,74.73,-0.1754,0.0186,0.1939,1014.324,0.116689,-413.024153,-413.016619,-413.015675,-413.056622,28.616,-1539.411981399,-1548.015757298,-1556.312681296,-1436.297192483 -gdb_27203,c1c2c(c(o1)N)nc[nH]2,3.53234,1.65374,1.12806,2.2032,72.31,-0.1659,0.0065,0.1724,989.3401,0.103992,-432.891759,-432.884594,-432.88365,-432.923041,27.74,-1468.604493348,-1476.551267324,-1484.255195317,-1371.482415382 -gdb_27204,c1c2c(c([nH]1)N)nco2,3.48724,1.64128,1.12244,1.7358,70.14,-0.1949,0.0009,0.1958,994.6766,0.104502,-432.894071,-432.886935,-432.885991,-432.926535,26.87,-1470.055294156,-1478.020265893,-1485.724193886,-1373.674931828 -gdb_27205,c1c2c(c(o1)N)nco2,3.6175,1.65038,1.1348,1.3918,67.96,-0.1844,-0.0096,0.1748,969.9458,0.0919,-452.760914,-452.754241,-452.753296,-452.791842,25.932,-1398.769016738,-1406.135972398,-1413.246276877,-1308.162364719 -gdb_27206,c1c2c(c([nH]1)O)C=CC2,3.33558,1.55896,1.06939,0.8568,79.37,-0.1712,0.0177,0.1888,1064.7334,0.126507,-400.787274,-400.779826,-400.778882,-400.818798,29.423,-1700.2475581711,-1709.7951076061,-1718.685027609,-1590.5225894491 -gdb_27207,Cc1ccn2c1C=CC2,3.18849,1.62295,1.09009,1.548,88.89,-0.1806,-0.0067,0.1739,1098.6501,0.149909,-364.865809,-364.858135,-364.857191,-364.89816,29.637,-1885.8622103351,-1897.0456757331,-1907.121587746,-1763.5412534561 -gdb_27208,Cc1c2n(cn1)CC=C2,3.3653,1.60595,1.10206,3.4524,84.06,-0.1959,-0.0172,0.1787,1073.5112,0.138815,-380.925773,-380.91838,-380.917436,-380.957788,28.222,-1774.8859886671,-1785.3566038411,-1794.839519849,-1658.7315627311 -gdb_27209,c1cn2c(c1N)C=CC2,3.2691,1.62655,1.09511,1.4076,86.47,-0.1633,-0.0014,0.1619,1066.9825,0.139159,-380.909137,-380.901695,-380.900751,-380.94077,29.491,-1764.446748943,-1774.8866161761,-1784.369532184,-1648.052614569 -gdb_27210,c1nc(c2n1CC=C2)N,3.47038,1.60845,1.10832,2.7804,81.94,-0.1731,-0.0109,0.1623,1041.3506,0.128211,-396.973335,-396.966233,-396.965289,-397.00465,27.959,-1656.1274003811,-1665.891440421,-1674.781360424,-1545.9110921121 -gdb_27211,c1cn2c(c1O)C=CC2,3.2945,1.63078,1.09831,1.4376,81.36,-0.1721,-0.0035,0.1685,1044.3786,0.126607,-400.786877,-400.779642,-400.778698,-400.818315,28.54,-1699.9984370981,-1709.6796459501,-1718.569565953,-1590.2195026021 -gdb_27212,c1nc(c2n1CC=C2)O,3.51303,1.61139,1.11237,2.6882,76.71,-0.1843,-0.0143,0.17,1018.2195,0.116005,-416.853911,-416.847175,-416.846231,-416.8849,26.654,-1593.4587040601,-1602.56385965,-1610.860783648,-1489.7753919901 -gdb_27213,Cc1c2c(c[nH]1)C=CC2,3.20687,1.56403,1.06516,1.8782,87.49,-0.1814,0.0147,0.1961,1114.2674,0.149961,-364.865384,-364.857598,-364.856654,-364.897638,30.395,-1885.5955190101,-1896.7087034001,-1906.784615413,-1763.213693758 -gdb_27214,Cc1c2c(co1)C=CC2,3.32021,1.55484,1.07299,1.0335,82.99,-0.1984,-0.0035,0.1949,1093.771,0.137675,-384.734829,-384.72743,-384.726486,-384.766652,28.815,-1815.9420200101,-1826.4094976391,-1835.892413647,-1700.0273025121 -gdb_27215,Cc1c2c(c[nH]1)nc[nH]2,3.40241,1.61581,1.10307,3.8475,79.3,-0.174,0.0172,0.1913,1048.8996,0.127317,-396.978137,-396.970392,-396.969447,-397.01092,29.134,-1659.140698599,-1668.501250352,-1677.390542846,-1549.845573542 -gdb_27216,Cc1c2c(co1)nc[nH]2,3.5289,1.60688,1.11176,3.7501,75.18,-0.189,-0.0062,0.1829,1028.5035,0.114933,-416.844668,-416.837341,-416.836397,-416.876567,27.593,-1587.658638373,-1596.392936144,-1604.689860142,-1484.5463594931 -gdb_27217,Cc1c2c(c[nH]1)nco2,3.39138,1.65601,1.12047,3.1179,74.61,-0.1943,0.0005,0.1949,1022.4126,0.115374,-416.848833,-416.841638,-416.840694,-416.880645,27.314,-1590.2722133581,-1599.089342317,-1607.386266315,-1487.105341195 -gdb_27218,Cc1c2c(co1)nco2,3.51821,1.64543,1.12899,1.5713,70.56,-0.2107,-0.0225,0.1882,1002.4513,0.10291,-436.713936,-436.707109,-436.706164,-436.745361,25.793,-1517.89407028,-1526.053569807,-1533.756870291,-1421.221916267 -gdb_27219,c1c2c(c([nH]1)N)CC=C2,3.26657,1.56672,1.07105,1.4511,83.2,-0.1793,0.0142,0.1936,1083.5507,0.139148,-380.909745,-380.902082,-380.901138,-380.941976,29.962,-1764.828274415,-1775.1294621591,-1784.612378167,-1648.809390423 -gdb_27220,c1c2c(c(o1)N)CC=C2,3.40147,1.56609,1.08087,1.6989,79.78,-0.1778,-0.0003,0.1775,1060.1403,0.126887,-400.78066,-400.773431,-400.772487,-400.812068,28.678,-1696.097213645,-1705.7821875511,-1714.672107554,-1586.299453879 -gdb_27221,c1c2c(c([nH]1)N)[nH]cn2,3.46817,1.6159,1.10887,4.0425,74.71,-0.1759,0.0187,0.1946,1018.8752,0.116885,-413.021929,-413.014646,-413.013702,-413.05325,28.577,-1538.016401383,-1546.777682041,-1555.074606039,-1434.181232135 -gdb_27222,c1c2c(c(o1)N)[nH]cn2,3.56887,1.62187,1.12183,3.1491,71.05,-0.1905,-0.0065,0.184,996.4943,0.104227,-432.890482,-432.883466,-432.882522,-432.921705,27.161,-1467.803164355,-1475.843437172,-1483.547365165,-1370.644063358 -gdb_27223,c1c2c(c([nH]1)N)ocn2,3.46309,1.65377,1.126,2.5832,70.07,-0.1965,0.0011,0.1976,993.074,0.104758,-432.892715,-432.885821,-432.884877,-432.923892,26.78,-1469.204391952,-1477.321220867,-1485.02514886,-1372.016425541 -gdb_27224,c1c2c(c(o1)N)ocn2,3.59826,1.6578,1.13668,2.6213,67.23,-0.187,-0.0162,0.1708,969.6111,0.091822,-452.757165,-452.750338,-452.749394,-452.788633,25.841,-1396.416485497,-1403.686804771,-1410.797736759,-1306.148688338 -gdb_27225,c1c2c(c([nH]1)O)CC=C2,3.31788,1.57066,1.07306,1.0759,79.21,-0.1745,0.0117,0.1862,1059.316,0.126601,-400.787818,-400.780395,-400.77945,-400.819317,29.346,-1700.5889230671,-1710.152160227,-1719.041452721,-1590.84826662 -gdb_27226,c1c2c(c([nH]1)O)[nH]cn2,3.50222,1.62018,1.11143,3.5828,70.83,-0.1753,0.016,0.1914,995.7664,0.103899,-432.896974,-432.889779,-432.888835,-432.928218,27.95,-1471.876952783,-1479.804901489,-1487.508829482,-1374.7310294751 -gdb_27227,Cc1ccn2c1CC=C2,3.16923,1.63138,1.0915,1.3033,86.74,-0.1946,0.0024,0.1969,1095.0124,0.149527,-364.863499,-364.855766,-364.854822,-364.896136,29.861,-1884.4126645451,-1895.5591069121,-1905.635018925,-1762.2711752401 -gdb_27228,Cc1c2n(cn1)C=CC2,3.34726,1.61342,1.1035,3.3948,81.92,-0.2068,-0.0108,0.1961,1069.9761,0.138463,-380.922997,-380.915569,-380.914625,-380.955119,28.408,-1773.1440236831,-1783.5926760421,-1793.07559205,-1657.0567412101 -gdb_27229,c1cn2c(c1N)CC=C2,3.24001,1.64068,1.09808,1.3933,84.23,-0.1703,0.0058,0.1761,1062.4243,0.138937,-380.907054,-380.899635,-380.89869,-380.93863,29.602,-1763.1396476961,-1773.593947636,-1783.076236135,-1646.709745309 -gdb_27230,c1nc(c2n1C=CC2)N,3.44191,1.62068,1.11114,2.9532,79.38,-0.1801,-0.008,0.1721,1037.1358,0.127989,-396.97032,-396.963229,-396.962285,-397.001626,28.019,-1654.2354607461,-1664.0064033851,-1672.896323388,-1544.013504896 -gdb_27231,c1cn2c(c1O)CC=C2,3.27191,1.64182,1.10064,1.0854,79.7,-0.1813,0.0026,0.1838,1040.5433,0.126338,-400.784776,-400.777544,-400.7766,-400.816187,28.697,-1698.6800406891,-1708.3631320681,-1717.253052071,-1588.8841634501 -gdb_27232,c1nc(c2n1C=CC2)O,3.49079,1.62152,1.1148,2.6746,74.91,-0.1927,-0.0124,0.1803,1014.4487,0.115754,-416.851092,-416.844358,-416.843414,-416.882073,26.769,-1591.6897561891,-1600.7961667971,-1609.093090795,-1488.0014240471 -gdb_27233,CC1=C2CCN2C(=N)O1,2.19806,1.96159,1.0708,3.947,78.77,-0.1859,0.0272,0.2131,1107.5776,0.136964,-418.001818,-417.993853,-417.992909,-418.034367,29.961,-1685.9290578091,-1696.0401103261,-1705.523026334,-1569.853698007 -gdb_27234,CC1=C2CCN2C(=O)N1,2.17998,1.90397,1.03936,4.4312,77.44,-0.1814,0.0418,0.2233,1125.1347,0.137408,-418.037487,-418.029227,-418.028283,-418.070676,30.329,-1708.3116763301,-1718.2376136921,-1727.7205297,-1592.637922288 -gdb_27235,CC1=C2CCN2C(=O)O1,2.18051,1.96175,1.05708,5.4732,73.52,-0.2023,0.0247,0.2269,1098.3579,0.125068,-437.910184,-437.902317,-437.901373,-437.94305,28.811,-1640.6988365981,-1649.9828322531,-1658.872752256,-1531.5599612821 -gdb_27236,NC1=C2CCN2C(=N)O1,2.2149,1.97808,1.07788,3.1574,74.7,-0.1866,0.0278,0.2144,1076.5544,0.126054,-434.046983,-434.039172,-434.038228,-434.079304,29.673,-1565.66633045,-1574.9848391,-1583.874759103,-1455.825272563 -gdb_27237,NC1=C2CCN2C(=O)N1,2.19895,1.9365,1.05423,5.0729,73.37,-0.1748,0.044,0.2189,1086.734,0.126607,-434.079531,-434.071466,-434.070522,-434.112349,29.942,-1586.090493382,-1595.249614746,-1604.139534749,-1476.561307468 -gdb_27238,NC1=C2CCN2C(=O)O1,2.21002,2.00802,1.0798,5.2371,69.65,-0.1836,0.0331,0.2167,1054.4703,0.114042,-453.953758,-453.945914,-453.94497,-453.98662,28.676,-1519.43774242,-1527.8469905291,-1536.143914527,-1416.673731035 -gdb_27239,OC1=C2CCN2C(=N)O1,2.23051,2.00995,1.09132,2.866,70.24,-0.1837,0.0358,0.2195,1044.9765,0.113484,-453.92213,-453.914508,-453.913564,-453.954266,28.75,-1499.590887768,-1508.1394428751,-1516.4363668731,-1396.371304849 -gdb_27240,OC1=C2CCN2C(=O)N1,2.20593,1.93588,1.05443,4.074,68.92,-0.1853,0.0377,0.223,1066.0142,0.113595,-453.955232,-453.947209,-453.946265,-453.988117,29.239,-1520.3626906861,-1528.6596146841,-1536.956538682,-1417.6131120081 -gdb_27241,OC1=C2CCN2C(=O)O1,2.21401,2.01084,1.07743,3.8276,65.15,-0.1955,0.032,0.2275,1035.3256,0.101515,-473.831114,-473.823539,-473.822595,-473.863524,27.687,-1454.7484671191,-1462.437962405,-1470.141890398,-1358.438385799 -gdb_27242,Cc1c2c(c[nH]1)CCC2,3.01277,1.48495,1.02656,1.5733,87.55,-0.187,0.0451,0.2321,1186.96,0.173813,-366.069436,-366.061195,-366.060251,-366.102207,31.901,-2013.2973655641,-2025.9021388471,-2037.16404287,-1877.8690006931 -gdb_27243,Cc1c2c(co1)CCC2,3.1135,1.47541,1.03397,1.0091,83.08,-0.2028,0.0232,0.2261,1166.2393,0.161478,-385.939484,-385.931596,-385.930651,-385.971913,30.415,-1944.0222544911,-1955.9599857071,-1966.628266216,-1815.116845675 -gdb_27244,Cc1c2c(c[nH]1)NCC2,3.10707,1.50257,1.03966,1.5401,84.21,-0.1661,0.0502,0.2163,1154.1878,0.162282,-382.106828,-382.098549,-382.097605,-382.139664,31.717,-1888.157010748,-1899.8487584361,-1910.517666454,-1759.146807929 -gdb_27245,Cc1c2c(co1)NCC2,3.21072,1.49509,1.04743,1.7724,79.92,-0.1839,0.0308,0.2147,1133.2922,0.15016,-401.977843,-401.970046,-401.969102,-402.010131,30.05,-1819.488700878,-1830.5943551601,-1840.670267173,-1696.8721872601 -gdb_27246,Cc1c2c(c[nH]1)OCC2,3.16823,1.5077,1.04474,2.2118,79.9,-0.1796,0.0444,0.224,1132.9529,0.149591,-401.983592,-401.975379,-401.974434,-402.016666,30.739,-1823.0962501191,-1833.940860657,-1844.016145161,-1700.972958575 -gdb_27247,Cc1c2c(co1)OCC2,3.27411,1.50018,1.05203,2.2212,75.73,-0.1979,0.0236,0.2215,1112.6558,0.137462,-421.853279,-421.84554,-421.844595,-421.885813,29.031,-1753.5946082971,-1763.8481053571,-1773.3303938561,-1637.870026026 -gdb_27248,Cc1c2c(c[nH]1)COC2,3.14211,1.48612,1.0287,3.4562,80.05,-0.1984,0.036,0.2344,1141.7024,0.149501,-401.982686,-401.974375,-401.973431,-402.016635,30.342,-1822.5277269651,-1833.310841621,-1843.386753634,-1700.953505796 -gdb_27249,Cc1c2c(co1)COC2,3.25559,1.47548,1.0364,1.073,75.75,-0.2149,0.0132,0.2281,1120.95,0.137245,-421.851104,-421.843252,-421.842308,-421.883979,28.857,-1752.2297762221,-1762.412364765,-1771.895280773,-1636.71917452 -gdb_27250,Cc1c2c(c[nH]1)CCN2,3.03907,1.5321,1.04672,1.5418,84.21,-0.1755,0.046,0.2215,1150.9261,0.1625,-382.105547,-382.097388,-382.096444,-382.138089,31.461,-1887.353171719,-1899.1202204871,-1909.789128505,-1758.158481254 -gdb_27251,Cc1c2c(co1)CCN2,3.17411,1.51359,1.05242,1.7391,80.27,-0.182,0.0293,0.2112,1131.8208,0.150215,-401.976905,-401.969106,-401.968162,-402.009235,29.925,-1818.900097436,-1830.0044967001,-1840.080408713,-1696.309939196 -gdb_27252,Cc1c2c(c[nH]1)CCO2,3.06729,1.56392,1.05981,1.7432,80.47,-0.1783,0.0447,0.223,1124.8674,0.149769,-401.983473,-401.975346,-401.974402,-402.016163,30.63,-1823.0215765481,-1833.92015286,-1843.996064873,-1700.657321548 -gdb_27253,Cc1c2c(co1)CCO2,3.17803,1.54911,1.0656,1.6346,76.32,-0.1953,0.0228,0.2182,1105.8941,0.137585,-421.852871,-421.845175,-421.844231,-421.885243,28.934,-1753.3385846251,-1763.619064572,-1773.10198058,-1637.512345896 -gdb_27254,Cc1c2c(c[nH]1)OCO2,3.23443,1.58427,1.08177,1.8087,72.81,-0.1905,0.0419,0.2325,1070.3921,0.125688,-437.895702,-437.887847,-437.886903,-437.928121,29.245,-1631.6112512601,-1640.902777023,-1649.792697026,-1522.191879421 -gdb_27255,Cc1c2c(co1)OCO2,3.3515,1.57164,1.08733,0.9525,68.8,-0.208,0.0256,0.2336,1051.8403,0.113463,-457.765047,-457.757582,-457.756637,-457.79725,27.567,-1561.8950013601,-1570.542702889,-1578.838999378,-1459.07765171 -gdb_27256,c1c2c(c([nH]1)N)CCC2,3.06599,1.48481,1.03096,0.9546,82.96,-0.1862,0.0498,0.236,1156.7053,0.16298,-382.113747,-382.105584,-382.104639,-382.146804,31.449,-1892.498745519,-1904.2632842511,-1914.93156476,-1763.627222189 -gdb_27257,c1c2c(c(o1)N)CCC2,3.18178,1.48563,1.04102,1.6053,79.68,-0.1767,0.0378,0.2145,1132.0549,0.150621,-401.985177,-401.977445,-401.976501,-402.017213,30.312,-1824.0908518841,-1835.237294251,-1845.313206264,-1701.3162059981 -gdb_27258,c1c2c(c([nH]1)N)CCN2,3.15986,1.50798,1.04598,1.8606,80.09,-0.1619,0.0566,0.2185,1121.8864,0.15146,-398.150987,-398.14281,-398.141866,-398.183691,31.403,-1767.263009335,-1778.129582688,-1788.205494701,-1644.547349295 -gdb_27259,c1c2c(c(o1)N)CCN2,3.28433,1.50569,1.05455,2.4934,76.46,-0.1689,0.0489,0.2178,1099.2038,0.139327,-418.02403,-418.016396,-418.015452,-418.055861,29.98,-1699.867287717,-1710.186045713,-1719.668961721,-1583.341376453 -gdb_27260,c1c2c(c([nH]1)N)CCO2,3.22727,1.51397,1.05124,2.4238,76.03,-0.1728,0.05,0.2228,1100.2011,0.138962,-418.02786,-418.019917,-418.018973,-418.060272,30.306,-1702.270647187,-1712.3955049021,-1721.87842091,-1586.109318652 -gdb_27261,c1c2c(c(o1)N)CCO2,3.34884,1.51199,1.05958,2.8834,72.3,-0.1782,0.0426,0.2208,1078.2116,0.12664,-437.899783,-437.892214,-437.891269,-437.93183,28.951,-1634.1721154891,-1643.6431088261,-1652.53240132,-1524.519310302 -gdb_27262,c1c2c(c([nH]1)N)COC2,3.20079,1.48472,1.03305,2.5055,75.51,-0.2005,0.0403,0.2408,1111.6778,0.138666,-418.026981,-418.018774,-418.01783,-418.061283,29.87,-1701.719066776,-1711.678262115,-1721.161178123,-1586.743730251 -gdb_27263,c1c2c(c(o1)N)COC2,3.33482,1.48471,1.04364,1.9184,72.38,-0.1877,0.0289,0.2166,1086.7109,0.126392,-437.896808,-437.889131,-437.888187,-437.929157,28.787,-1632.3052762141,-1641.708498579,-1650.598418582,-1522.841978745 -gdb_27264,c1c2c(c(o1)N)NCC2,3.21015,1.52631,1.06186,0.9436,76.28,-0.182,0.03,0.2119,1099.2925,0.139459,-418.022595,-418.015077,-418.014132,-418.054339,29.549,-1698.966812302,-1709.3583613421,-1718.840649841,-1582.386307755 -gdb_27265,c1c2c(c([nH]1)N)OCC2,3.12536,1.56071,1.0639,0.7137,75.69,-0.1801,0.0489,0.229,1095.7219,0.139121,-418.02723,-418.019334,-418.01839,-418.059578,30.118,-1701.875316517,-1712.029667155,-1721.512583163,-1585.673827406 -gdb_27266,c1c2c(c(o1)N)OCC2,3.2304,1.55314,1.07209,1.6179,72.27,-0.1979,0.0221,0.22,1076.4026,0.126585,-437.896472,-437.888934,-437.88799,-437.928548,28.677,-1632.0944331901,-1641.584879306,-1650.474799309,-1522.459825764 -gdb_27267,c1c2c(c([nH]1)N)OCO2,3.29906,1.58437,1.08743,1.172,68.46,-0.1901,0.0462,0.2362,1039.7646,0.114983,-453.939399,-453.931752,-453.930807,-453.971537,28.775,-1510.427340689,-1518.960208071,-1527.25650456,-1407.209012788 -gdb_27268,c1c2c(c(o1)N)OCO2,3.41619,1.58514,1.09636,1.5056,65.14,-0.1853,0.0377,0.223,1017.3961,0.102533,-473.808058,-473.800711,-473.799767,-473.839963,27.484,-1440.2806196151,-1448.113186953,-1455.817114946,-1343.65364625 -gdb_27269,c1c2c(c([nH]1)O)CCC2,3.10865,1.49033,1.03351,0.7142,78.92,-0.1749,0.0576,0.2325,1131.125,0.150411,-401.991756,-401.983858,-401.982914,-402.023841,30.902,-1828.2192335951,-1839.2615094681,-1849.337421481,-1705.47533565 -gdb_27270,c1c2c(c([nH]1)O)CCN2,3.20693,1.50912,1.04705,1.2799,75.58,-0.1625,0.0655,0.228,1098.1349,0.138863,-418.029322,-418.021362,-418.020418,-418.061464,30.724,-1703.188065345,-1713.3022554071,-1722.785171415,-1586.8573093801 -gdb_27271,c1c2c(c([nH]1)O)CCO2,3.27036,1.51537,1.0527,2.1273,71.44,-0.1736,0.0605,0.2341,1076.4368,0.126238,-437.905934,-437.898094,-437.89715,-437.938134,29.692,-1638.0319233481,-1647.332861746,-1656.222781749,-1528.4751270381 -gdb_27272,[O-]C1=C2C[NH2+]CC2=CO1,3.19515,1.52306,1.06987,11.9635,77.57,-0.1319,-0.0052,0.1267,1068.049,0.126962,-437.853279,-437.846083,-437.845138,-437.884981,28.114,-1604.990436953,-1614.6954911471,-1623.584783641,-1495.121141161 -gdb_27273,c1c2c(c([nH]1)O)COC2,3.25361,1.48875,1.03545,2.2912,71.57,-0.1864,0.0492,0.2357,1086.2003,0.12609,-437.904227,-437.896293,-437.895349,-437.937007,29.367,-1636.9607654851,-1646.202718037,-1655.09263804,-1527.767924395 -gdb_27274,c1c2c(c([nH]1)O)NCC2,3.13016,1.54052,1.05702,0.3846,75.31,-0.1706,0.055,0.2256,1093.6452,0.139223,-418.02657,-418.018842,-418.017898,-418.058435,30.274,-1701.461160577,-1711.7209327271,-1721.203848735,-1584.956584619 -gdb_27275,c1c2c(c(o1)O)NCC2,3.25297,1.52714,1.06348,1.142,71.94,-0.1801,0.0301,0.2101,1075.9048,0.12661,-437.897576,-437.890111,-437.889166,-437.929391,28.815,-1632.7872031261,-1642.3234573991,-1651.212749893,-1522.9888158511 -gdb_27276,c1c2c(c([nH]1)O)OCC2,3.16881,1.56642,1.06656,0.8725,71.57,-0.1687,0.0526,0.2213,1070.3819,0.126105,-437.902357,-437.894447,-437.893503,-437.934667,29.802,-1635.7873236551,-1645.044336423,-1653.934256426,-1526.299553335 -gdb_27277,c1c2c(c([nH]1)O)OCO2,3.34466,1.58878,1.08944,1.34,64.28,-0.1827,0.0521,0.2348,1015.3688,0.102291,-473.81456,-473.807094,-473.806149,-473.846339,28.145,-1444.3606831331,-1452.1185769,-1459.821877384,-1347.654643634 -gdb_27278,Cc1ccn2c1CCC2,2.9896,1.54874,1.05305,2.0095,87.3,-0.1875,0.055,0.2425,1164.6599,0.173884,-366.070396,-366.062242,-366.061298,-366.103363,31.143,-2013.8997742041,-2026.5591407701,-2037.821044793,-1878.5944010971 -gdb_27279,Cc1c2n(cn1)CCC2,3.14358,1.53171,1.06389,3.9758,82.56,-0.2026,0.0419,0.2446,1139.7894,0.162811,-382.130848,-382.122959,-382.122015,-382.163522,29.77,-1903.2297769281,-1915.1662531261,-1925.835161144,-1774.1179176511 -gdb_27280,Cc1ccn2c1NCC2,3.01617,1.59908,1.07483,2.6049,83.77,-0.1743,0.0557,0.23,1128.85,0.162532,-382.106216,-382.098196,-382.097252,-382.13882,30.662,-1887.7729752401,-1899.627247759,-1910.296155777,-1758.6171903331 -gdb_27281,Cc1ccn2c1OCC2,3.04071,1.63294,1.0887,2.7224,79.87,-0.1767,0.0528,0.2295,1103.3571,0.149774,-401.982199,-401.974228,-401.973284,-402.01497,29.84,-1822.222130082,-1833.218597798,-1843.294509811,-1699.908703311 -gdb_27282,Cc1c2n(cn1)CCO2,3.20524,1.60971,1.09839,4.4594,75.53,-0.1926,0.0375,0.23,1079.8802,0.138641,-418.04074,-418.033037,-418.032093,-418.073281,28.429,-1710.3529631071,-1720.628422982,-1730.11133899,-1594.272583233 -gdb_27283,c1cn2c(c1N)CCC2,3.05264,1.55514,1.05829,2.0099,83.98,-0.1662,0.0562,0.2225,1132.1098,0.163113,-382.113171,-382.105215,-382.104271,-382.145519,30.953,-1892.1373003351,-1904.03173343,-1914.700641448,-1762.820873124 -gdb_27284,c1nc(c2n1CCC2)N,3.22886,1.53551,1.06963,3.5612,79.35,-0.1759,0.042,0.218,1107.3737,0.152227,-398.177493,-398.169886,-398.168942,-398.209492,29.428,-1783.8957628891,-1795.1200163721,-1805.195928385,-1660.7377090041 -gdb_27285,c1cn2c(c1N)NCC2,3.07218,1.6091,1.08247,2.0673,80.29,-0.1598,0.0559,0.2157,1095.1447,0.151858,-398.148364,-398.140563,-398.139619,-398.18053,30.33,-1765.617053228,-1776.719569965,-1786.795481978,-1642.563793346 -gdb_27286,c1cn2c(c1N)OCC2,3.09588,1.63888,1.09431,2.8615,76.18,-0.1637,0.0529,0.2165,1071.514,0.138966,-418.022536,-418.014733,-418.013789,-418.05489,29.609,-1698.929789271,-1709.142498246,-1718.625414254,-1582.732065214 -gdb_27287,c1nc(c2n1CCO2)N,3.29522,1.61002,1.1042,4.0756,72.09,-0.1701,0.0371,0.2073,1048.5504,0.127815,-434.084355,-434.076813,-434.075869,-434.116522,28.22,-1589.1175967981,-1598.604905369,-1607.494825372,-1479.179902525 -gdb_27288,c1cn2c(c1O)CCC2,3.07992,1.5563,1.06058,1.5081,79.66,-0.1765,0.0519,0.2284,1109.89,0.150555,-401.991375,-401.983633,-401.982689,-402.023472,30.072,-1827.9801526661,-1839.1203199431,-1849.196231956,-1705.2437848291 -gdb_27289,c1nc(c2n1CCC2)O,3.26927,1.53677,1.07332,3.265,75.07,-0.1883,0.0361,0.2244,1084.0602,0.139999,-418.058732,-418.051499,-418.050555,-418.090357,28.207,-1721.6431050351,-1732.2134941401,-1741.696410148,-1604.987926917 -gdb_27290,c1cn2c(c1O)NCC2,3.09743,1.60744,1.08449,3.5201,75.71,-0.1722,0.0511,0.2233,1072.2975,0.139396,-418.025144,-418.017639,-418.016695,-418.056997,29.307,-1700.5663327431,-1710.9660394,-1720.448955408,-1584.0542266771 -gdb_27291,c1nc(c2n1CCN2)O,3.31338,1.57867,1.09446,3.8497,71.61,-0.1787,0.0349,0.2136,1050.1511,0.128415,-434.091024,-434.083853,-434.082909,-434.122577,27.807,-1593.302454319,-1603.022568729,-1611.912488732,-1482.97946952 -gdb_27292,c1cn2c(c1O)OCC2,3.13523,1.63501,1.0948,3.6138,71.78,-0.17,0.0487,0.2187,1049.3121,0.126345,-437.899129,-437.891541,-437.890597,-437.931199,28.805,-1633.7617246031,-1643.2207952691,-1652.110715272,-1524.123352123 -gdb_27293,c1nc(c2n1CCO2)O,3.34661,1.6084,1.10712,4.1312,67.86,-0.1801,0.031,0.211,1026.0052,0.115494,-453.963543,-453.956397,-453.955453,-453.995151,27.134,-1525.5779179851,-1534.425167376,-1542.722091374,-1422.027010314 -gdb_27294,CC1=CC(=[NH2+])C([O-])=CO1,3.35166,1.3447,0.96543,5.4096,82.31,-0.1772,-0.0427,0.1346,1171.9491,0.124245,-437.927482,-437.919166,-437.918222,-437.960405,31.309,-1651.5534872801,-1660.5557313941,-1669.445651397,-1542.450379977 -gdb_27295,Cc1cc(=O)c(c[nH]1)C,3.16528,1.31129,0.93791,6.3826,83.99,-0.2087,-0.0065,0.2022,1245.1589,0.148369,-402.026941,-402.018153,-402.017209,-402.06026,32.787,-1850.2981377601,-1860.781930623,-1870.857842636,-1728.3285859211 -gdb_27296,Cc1cc(=O)c(co1)C,3.19717,1.32975,0.95014,3.8942,79.29,-0.2301,-0.0293,0.2008,1218.4812,0.13567,-421.893195,-421.884663,-421.883719,-421.926329,31.477,-1778.6422575411,-1788.398139964,-1797.881055972,-1663.29418067 -gdb_27297,Cc1cc(=O)c(c[nH]1)N,3.25812,1.32618,0.94906,5.9383,82.22,-0.1856,-0.0059,0.1797,1204.7378,0.137786,-418.078636,-418.0702,-418.069256,-418.111475,32.393,-1734.1330441711,-1743.948539949,-1753.431455957,-1618.239661979 -gdb_27298,Cc1cc(=O)c(co1)N,3.30244,1.34338,0.96154,3.4726,77.44,-0.2077,-0.0287,0.179,1178.4127,0.125061,-437.943907,-437.935736,-437.934791,-437.976441,31.136,-1661.8603226051,-1670.953555524,-1679.8428480181,-1552.5131143011 -gdb_27299,Cc1cc(=O)c(c[nH]1)O,3.17993,1.33226,0.94443,7.4873,77.15,-0.1995,-0.0087,0.1909,1190.062,0.124891,-437.944496,-437.936119,-437.935174,-437.977321,31.621,-1662.2299254061,-1671.1938914711,-1680.0831839651,-1553.065322221 -gdb_27300,Cc1cc(=O)c(co1)O,3.22009,1.35088,0.9573,5.0021,72.56,-0.2279,-0.0319,0.196,1163.3375,0.112284,-457.810323,-457.802273,-457.801329,-457.842871,30.147,-1590.3060988441,-1598.586707608,-1606.8836316061,-1487.705239799 -gdb_27301,Cc1c[nH]c(cc1=O)N,3.19345,1.3287,0.94536,6.595,80.59,-0.206,-0.0003,0.2056,1205.6652,0.137708,-418.076795,-418.068293,-418.067349,-418.109553,32.472,-1732.977800102,-1742.751880286,-1752.234796294,-1617.033589681 -gdb_27302,Cc1c[nH]c(nc1=O)N,3.23871,1.39429,0.98172,7.3631,75.73,-0.2223,-0.0091,0.2132,1156.0254,0.126144,-434.143413,-434.135109,-434.134165,-434.176092,31.4,-1626.17702332,-1635.186170033,-1644.076090036,-1516.560613655 -gdb_27303,Cc1c[nH]c(cc1=O)O,3.21178,1.33323,0.94758,5.3492,75.52,-0.2118,-0.0033,0.2085,1179.4343,0.125214,-437.957721,-437.949481,-437.948536,-437.990292,31.339,-1670.528731931,-1679.578666729,-1688.467959223,-1561.20474146 -gdb_27304,CC1=CNC(O)=NC1=N,3.21605,1.39935,0.9809,4.5617,76.38,-0.2067,-0.0055,0.2012,1150.4652,0.126528,-434.129273,-434.121252,-434.120307,-434.161655,30.713,-1617.3040460601,-1626.4907778201,-1635.3800703141,-1507.501266222 -gdb_27305,Cc1c[nH]c(nc1=O)O,3.25535,1.40104,0.98538,5.8227,70.75,-0.2327,-0.0171,0.2156,1130.0427,0.114154,-454.027953,-454.020059,-454.019114,-454.060364,29.697,-1565.9957726751,-1574.373645334,-1582.669941823,-1462.948754731 -gdb_27306,Cc1coc(cc1=O)N,3.22896,1.35294,0.95974,4.9425,76.24,-0.2218,-0.0161,0.2057,1176.4047,0.124895,-437.946812,-437.938507,-437.937563,-437.97948,31.404,-1663.6832362501,-1672.692382963,-1681.582302966,-1554.420114152 -gdb_27307,CC1=COC(N)=NC1=N,3.23133,1.41681,0.9914,4.3303,76.68,-0.222,-0.0105,0.2114,1148.837,0.125927,-434.118552,-434.110361,-434.109417,-434.151104,31.14,-1610.5765220711,-1619.656577301,-1628.546497304,-1500.880418763 -gdb_27308,Cc1coc(nc1=O)N,3.26868,1.41921,0.99594,5.4994,71.11,-0.237,-0.0235,0.2135,1128.1681,0.11332,-454.015623,-454.00745,-454.006506,-454.048287,30.406,-1558.2585867051,-1566.461384353,-1574.758308351,-1455.370328538 -gdb_27309,CC1=COC(O)=CC1=N,3.22034,1.35269,0.95813,3.5459,76.78,-0.2128,-0.0124,0.2005,1172.8996,0.124994,-437.925829,-437.917748,-437.916803,-437.958245,30.855,-1650.5162149031,-1659.665923632,-1668.555216126,-1541.094960537 -gdb_27310,Cc1coc(cc1=O)O,3.24659,1.35534,0.96179,4.9094,71.29,-0.2314,-0.0256,0.2058,1152.304,0.112493,-457.824007,-457.815988,-457.815044,-457.856507,30.008,-1598.8929320001,-1607.192993543,-1615.489917541,-1496.261952523 -gdb_27311,CC1=COC(O)=NC1=N,3.25503,1.41547,0.99247,4.3847,71.86,-0.2345,-0.0219,0.2126,1127.1303,0.113688,-453.992218,-453.984389,-453.983445,-454.024563,29.49,-1543.5717385601,-1551.990399304,-1560.287323302,-1440.483305022 -gdb_27312,Cc1coc(nc1=O)O,3.28413,1.42281,0.99879,3.3742,66.2,-0.2515,-0.036,0.2155,1104.8876,0.101559,-473.892998,-473.885337,-473.884392,-473.925356,28.297,-1493.5812340751,-1501.216763587,-1508.920064071,-1397.238522287 -gdb_27313,CC1=NC(=N)C(C)=CO1,3.20239,1.38603,0.979,3.2935,80.1,-0.2294,-0.0221,0.2073,1192.4011,0.1363,-418.058796,-418.050282,-418.049338,-418.091991,31.401,-1721.683265611,-1731.449815687,-1740.932731695,-1606.013276623 -gdb_27314,CC1=NC(=N)C(N)=CO1,3.30072,1.4018,0.99098,2.846,78.16,-0.2034,-0.0208,0.1826,1152.6256,0.125565,-434.1095,-434.101256,-434.100312,-434.14229,31.189,-1604.896310603,-1613.943107856,-1622.833027859,-1495.349554437 -gdb_27315,CC1=NC(=N)C(O)=CN1,3.33576,1.3878,0.98609,5.1544,78.03,-0.1982,-0.0104,0.1878,1150.4338,0.126149,-434.123935,-434.115843,-434.114899,-434.156984,30.545,-1613.954403018,-1623.096581639,-1631.986501642,-1504.570171683 -gdb_27316,Cc1c[nH]c(nc1=O)C,3.21585,1.36717,0.97082,7.1059,79.07,-0.2254,-0.0138,0.2116,1198.0566,0.136487,-418.086031,-418.077322,-418.076378,-418.119687,31.778,-1738.773473226,-1748.417659047,-1757.900575055,-1623.392765887 -gdb_27317,Cc1coc(nc1=O)C,3.24472,1.38524,0.98254,4.7118,74.41,-0.2454,-0.0376,0.2078,1172.9503,0.123693,-437.954286,-437.945795,-437.944851,-437.987683,30.607,-1668.3732385161,-1677.265668555,-1686.155588558,-1559.567570479 -gdb_27318,Cc1[nH]cc(c(=O)n1)N,3.30039,1.38752,0.98384,6.7243,77.45,-0.1985,-0.0118,0.1867,1156.7642,0.125902,-434.138142,-434.129768,-434.128824,-434.171513,31.416,-1622.8694233811,-1631.834644464,-1640.724564467,-1513.687249944 -gdb_27319,Cc1nc(=O)c(co1)N,3.34353,1.40345,0.99563,4.4596,72.63,-0.2186,-0.0363,0.1823,1132.2611,0.113045,-454.005091,-453.996927,-453.995983,-454.038007,30.313,-1551.649661917,-1559.858107146,-1568.155031144,-1448.919536018 -gdb_27320,Cc1[nH]cc(c(=O)n1)O,3.36461,1.39313,0.99132,6.4429,72.23,-0.2194,-0.0246,0.1948,1129.5184,0.113968,-454.020451,-454.012506,-454.011562,-454.054053,29.363,-1561.288200157,-1569.634069857,-1577.9309938551,-1458.988545432 -gdb_27321,Cc1nc(=O)c(co1)O,3.27109,1.40938,0.99104,5.897,67.87,-0.2424,-0.0403,0.202,1117.4617,0.100298,-473.871354,-473.863337,-473.862393,-473.904243,29.256,-1479.999429279,-1487.411565587,-1495.11549358,-1383.98992477 -gdb_27322,NC1=CC(=N)C(O)=CN1,3.20758,1.3464,0.9506,6.1207,79.33,-0.1804,0.0047,0.1852,1169.5317,0.126823,-434.097268,-434.089135,-434.088191,-434.129427,32.04,-1597.220620515,-1606.337071267,-1615.22699127,-1487.27790617 -gdb_27323,NC1=CC(=[NH2+])C([O-])=CO1,3.39273,1.36676,0.97502,6.6651,78.17,-0.1655,-0.0269,0.1386,1130.293,0.113509,-453.980211,-453.972244,-453.971299,-454.012188,31.254,-1536.037237997,-1544.369302499,-1552.665598988,-1432.717881147 -gdb_27324,c1c(=O)c(c[nH]c1N)N,3.28585,1.34342,0.95632,6.1743,78.42,-0.1844,0.0009,0.1852,1165.9274,0.127142,-434.128029,-434.119901,-434.118956,-434.160125,32.103,-1616.5234248641,-1625.643013161,-1634.5323056551,-1506.541177452 -gdb_27325,c1c(=O)c(coc1N)N,3.3352,1.36678,0.97125,4.5898,73.94,-0.203,-0.0137,0.1893,1136.7785,0.114313,-453.997549,-453.989633,-453.988688,-454.029532,31.05,-1546.916989039,-1555.2810565,-1563.5773529891,-1443.601397243 -gdb_27326,c1c(=O)c(c[nH]c1N)O,3.20887,1.34974,0.95194,7.5087,73.54,-0.1992,-0.003,0.1962,1151.0525,0.114294,-453.994015,-453.985963,-453.985019,-454.026175,31.254,-1544.699372233,-1552.97809847,-1561.2750224681,-1441.49484953 -gdb_27327,c1c(=O)c(coc1N)O,3.25219,1.37433,0.96681,5.9237,69.25,-0.2226,-0.0176,0.205,1121.9889,0.101508,-473.863624,-473.855801,-473.854857,-473.895678,30.098,-1475.1487847091,-1482.682657763,-1490.386585756,-1378.615310185 -gdb_27328,c1c(=O)c(c[nH]c1O)N,3.30509,1.3481,0.95854,4.8319,73.29,-0.1887,-0.0004,0.1883,1139.8558,0.114621,-454.008991,-454.001114,-454.000169,-454.040901,31.02,-1554.096947017,-1562.485487329,-1570.781783818,-1450.735547064 -gdb_27329,NC1=CNC(O)=NC1=N,3.30199,1.41659,0.99237,3.9798,74.06,-0.1859,0.0024,0.1884,1111.3121,0.115753,-450.180409,-450.172664,-450.17172,-450.212283,30.553,-1500.78817494,-1509.258918931,-1517.555842929,-1397.043994497 -gdb_27330,c1c(c(=O)nc([nH]1)O)N,3.3394,1.42077,0.99773,5.4181,68.53,-0.2012,-0.0106,0.1905,1090.2331,0.103506,-470.079093,-470.071549,-470.070605,-470.110855,29.445,-1449.482411591,-1457.190732147,-1464.89466014,-1352.405514273 -gdb_27331,NC1=COC(O)=CC1=N,3.32485,1.36526,0.96881,3.0485,74.35,-0.1975,-0.009,0.1885,1134.1372,0.11425,-453.976855,-453.969081,-453.968137,-454.008752,30.624,-1533.931317793,-1542.384491532,-1550.68141553,-1430.561760223 -gdb_27332,c1c(=O)c(coc1O)N,3.35396,1.37003,0.97362,4.5408,68.96,-0.212,-0.0227,0.1894,1112.4833,0.101922,-473.87517,-473.86755,-473.866606,-473.906977,29.655,-1482.3940036231,-1490.055261004,-1497.759188997,-1385.705534376 -gdb_27333,NC1=COC(O)=NC1=N,3.35642,1.43164,1.00465,4.0541,69.38,-0.2089,-0.0164,0.1925,1087.8782,0.102963,-470.04289,-470.035361,-470.034417,-470.074692,29.298,-1426.764703264,-1434.4824364551,-1442.1863644481,-1329.712906306 -gdb_27334,c1c(c(=O)nc(o1)O)N,3.38133,1.44176,1.01181,3.1325,63.9,-0.222,-0.0314,0.1906,1065.0622,0.090895,-489.943508,-489.936198,-489.935254,-489.975207,28.07,-1376.6725423211,-1383.639147239,-1390.750079227,-1286.2936760691 -gdb_27335,NC1=NC(=N)C(N)=CO1,3.32782,1.43232,1.00313,3.858,74.2,-0.1987,-0.0058,0.193,1110.0144,0.115238,-450.16872,-450.160847,-450.159903,-450.200718,30.881,-1493.453222239,-1501.843645078,-1510.140569076,-1389.786852912 -gdb_27336,NC1=[NH+]C(=N)C([O-])=CN1,3.22479,1.39851,0.98065,8.4459,79.98,-0.1742,-0.0304,0.1438,1126.308,0.115171,-450.144451,-450.136465,-450.13552,-450.176945,30.381,-1478.224206318,-1486.54372064,-1494.840017129,-1374.869081455 -gdb_27337,c1c(c(=O)nc([nH]1)N)N,3.32234,1.41352,0.99385,6.9357,73.55,-0.1938,-0.0042,0.1896,1116.2213,0.11552,-450.194511,-450.186557,-450.185613,-450.226553,31.099,-1509.637306858,-1517.976901468,-1526.273825466,-1405.998547927 -gdb_27338,c1c(c(=O)nc(o1)N)N,3.36675,1.43708,1.00882,5.0855,68.76,-0.2105,-0.0192,0.1913,1088.476,0.102701,-470.065983,-470.058178,-470.057234,-470.097994,30.093,-1441.255768601,-1448.800309308,-1456.504237301,-1344.335121024 -gdb_27339,c1c(c(=O)nc([nH]1)N)O,3.38855,1.42076,1.00217,6.8928,68.64,-0.2133,-0.0143,0.199,1088.2593,0.103577,-470.077396,-470.069905,-470.068961,-470.109097,29.155,-1448.417528818,-1456.159107351,-1463.863035344,-1351.302353451 -gdb_27340,OC1=CC(=N)C(O)=CN1,3.20325,1.34783,0.95039,6.3314,75.28,-0.1888,-0.0024,0.1864,1147.2715,0.113805,-453.967619,-453.959665,-453.958721,-453.999718,31.068,-1528.1356446691,-1536.475866788,-1544.7727907861,-1424.892843917 -gdb_27341,c1c(=O)c(c[nH]c1O)O,3.22896,1.35424,0.95409,6.3756,68.54,-0.2034,-0.0041,0.1993,1125.0789,0.101701,-473.874851,-473.867009,-473.866065,-473.906877,30.229,-1482.1938282521,-1489.715778635,-1497.4197066281,-1385.642783476 -gdb_27342,c1c(=O)c(coc1O)O,3.27227,1.37707,0.9692,6.0742,64.42,-0.2329,-0.0268,0.2061,1097.8135,0.0891,-493.740775,-493.733226,-493.732282,-493.77268,28.72,-1410.3308700631,-1417.148127839,-1424.2590598271,-1320.441460831 -gdb_27343,OC1=NC(=N)C(O)=CN1,3.3784,1.42088,1.00021,4.0015,69.34,-0.2027,-0.0066,0.1961,1083.8779,0.103708,-470.063883,-470.056607,-470.055663,-470.095414,28.605,-1439.937999701,-1447.814492669,-1455.518420662,-1342.716147804 -gdb_27344,CC1=CC(=N)N=C(C)O1,1.99826,1.84238,0.97011,4.1974,81.31,-0.2274,-0.021,0.2064,1199.0198,0.136024,-418.062127,-418.053575,-418.052631,-418.095392,31.483,-1723.77349809,-1733.5162028241,-1742.9991188321,-1608.1474347321 -gdb_27345,CC1=CC(=N)N=C(N)O1,2.06244,1.85012,0.98168,5.128,77.97,-0.219,-0.01,0.209,1159.7001,0.125667,-434.122077,-434.113856,-434.112912,-434.154704,31.186,-1612.788491296,-1621.849721256,-1630.739641259,-1503.1394511631 -gdb_27346,CC1=CC(=N)N=C(O)N1,2.01387,1.83091,0.96478,5.2416,77.37,-0.2054,-0.006,0.1994,1169.607,0.126271,-434.130903,-434.122807,-434.121863,-434.163458,30.797,-1618.32688573,-1627.4665543151,-1636.3564743181,-1508.6326649491 -gdb_27347,CC1=CC(=N)N=C(O)O1,2.07545,1.85527,0.98558,2.9294,73.19,-0.2316,-0.0202,0.2115,1137.3289,0.113801,-454.000137,-453.992376,-453.991432,-454.03248,29.219,-1548.540982331,-1557.002313687,-1565.299237685,-1445.4512937751 -gdb_27348,Cc1cc(=O)cc([nH]1)C,1.85751,1.79837,0.92427,6.9581,83.98,-0.2069,-0.0068,0.2001,1254.2512,0.148186,-402.027418,-402.018616,-402.017672,-402.060819,32.853,-1850.5974595531,-1861.07246729,-1871.148379303,-1728.679363452 -gdb_27349,Cc1cc(=O)cc(o1)C,1.96294,1.77608,0.94334,4.7503,79.79,-0.2257,-0.0279,0.1978,1220.2635,0.135441,-421.895976,-421.887458,-421.886514,-421.929113,31.535,-1780.3873600701,-1790.152027619,-1799.634943627,-1665.041165726 -gdb_27350,Cc1cc(=O)cc([nH]1)N,1.89002,1.81194,0.93208,7.1271,80.68,-0.2037,-0.002,0.2017,1217.4898,0.137546,-418.077371,-418.068875,-418.067931,-418.110176,32.503,-1733.3392452861,-1743.117090524,-1752.600006532,-1617.4245277881 -gdb_27351,Cc1cc(=O)cc(o1)N,2.00622,1.79058,0.95244,5.6914,76.78,-0.2174,-0.0159,0.2015,1182.3952,0.124708,-437.94939,-437.94112,-437.940176,-437.982024,31.412,-1665.3009544521,-1674.3320639801,-1683.2219839831,-1556.0164970481 -gdb_27352,Cc1cc(=O)cc([nH]1)O,1.90602,1.81435,0.93495,5.9446,75.83,-0.2094,-0.0046,0.2048,1193.1495,0.125055,-437.958412,-437.950167,-437.949223,-437.991047,31.383,-1670.9623406501,-1680.0091379031,-1688.8990579061,-1561.678510755 -gdb_27353,Cc1cc(=O)cc(o1)O,2.01339,1.79536,0.9547,5.8291,72.04,-0.2268,-0.0253,0.2016,1160.1665,0.112241,-457.826648,-457.818631,-457.817687,-457.859161,30.065,-1600.5501832691,-1608.85149983,-1617.148423828,-1497.927361409 -gdb_27354,Cc1cc(=O)nc([nH]1)C,1.94277,1.82079,0.95106,7.8442,79.08,-0.2223,-0.015,0.2073,1212.4204,0.136321,-418.087067,-418.07835,-418.077406,-418.120683,31.836,-1739.42357255,-1749.062738299,-1758.545654307,-1624.017764851 -gdb_27355,Cc1cc(=O)nc(o1)C,2.00018,1.84217,0.97051,5.7051,74.96,-0.2417,-0.036,0.2057,1179.3382,0.12345,-437.957748,-437.94925,-437.948306,-437.991172,30.66,-1670.545674674,-1679.43371215,-1688.3236321531,-1561.7569493801 -gdb_27356,Cc1cc(=O)nc([nH]1)N,1.99665,1.82963,0.96162,8.0577,75.82,-0.2189,-0.0106,0.2082,1173.5097,0.125957,-434.144722,-434.136393,-434.135449,-434.177496,31.436,-1626.998432601,-1635.991891589,-1644.881811592,-1517.4416362911 -gdb_27357,Cc1cc(=O)nc(o1)N,2.06888,1.84845,0.98254,6.4229,71.71,-0.233,-0.0234,0.2096,1139.3436,0.113107,-454.019012,-454.010846,-454.009902,-454.051698,30.415,-1560.385214706,-1568.592404917,-1576.8893289151,-1457.5107617371 -gdb_27358,Cc1cc(=O)nc([nH]1)O,2.01299,1.83547,0.96585,6.614,71.08,-0.2289,-0.0181,0.2109,1149.1924,0.113958,-454.029463,-454.021544,-454.0206,-454.061973,29.73,-1566.9433112651,-1575.305496199,-1583.6024201971,-1463.9584167121 -gdb_27359,Cc1cc(=O)nc(o1)O,2.08066,1.85479,0.98663,4.4355,67.07,-0.2471,-0.0351,0.212,1117.0857,0.101337,-473.896758,-473.889103,-473.888159,-473.929125,28.323,-1495.940667915,-1503.579962481,-1511.283890474,-1399.6036037081 -gdb_27360,CC1=NC(=N)C=C(N)O1,2.02542,1.87126,0.97939,5.2352,78.38,-0.2077,-0.0153,0.1924,1161.3654,0.125272,-434.114538,-434.106209,-434.105265,-434.14738,31.352,-1608.057700945,-1617.051159933,-1625.941079936,-1498.543575247 -gdb_27361,CC1=NC(=N)C=C(O)N1,1.965,1.86125,0.9616,5.5908,77.31,-0.1993,-0.007,0.1922,1171.0885,0.125487,-434.119618,-434.111273,-434.110329,-434.152533,31.415,-1611.245446665,-1620.228865509,-1629.118785512,-1501.777129124 -gdb_27362,CC1=NC(=N)C=C(O)O1,2.02776,1.87911,0.98124,5.3247,73.48,-0.2208,-0.0246,0.1962,1139.2926,0.112708,-453.991552,-453.98343,-453.982486,-454.024302,30.142,-1543.153817566,-1551.388618173,-1559.685542171,-1440.319525173 -gdb_27363,CC1=NC(=N)N=C(C)N1,2.00272,1.86377,0.97715,7.4053,80.53,-0.2215,-0.022,0.1994,1191.5901,0.136724,-414.246089,-414.237283,-414.236339,-414.280164,31.856,-1678.336198909,-1687.918888848,-1697.401804856,-1562.858227675 -gdb_27364,CC1=NC(=N)N=C(C)O1,1.97539,1.96517,0.99731,5.1658,76.35,-0.2495,-0.0299,0.2196,1158.9661,0.124058,-434.120608,-434.112117,-434.111173,-434.154163,30.557,-1611.866680575,-1620.758483105,-1629.648403108,-1502.799968794 -gdb_27365,CC1=NC(=N)[NH+]=C(N)[N-]1,2.00348,1.94867,0.99437,4.5514,77.54,-0.2169,-0.0227,0.1943,1146.1074,0.126647,-430.320023,-430.311712,-430.310768,-430.352884,31.253,-1576.126277971,-1585.130404612,-1594.020324615,-1466.263884778 -gdb_27366,CC1=NC(=N)N=C(N)O1,2.03922,1.97355,1.00961,6.3513,73.24,-0.2337,-0.0217,0.212,1119.3885,0.113671,-450.181434,-450.173241,-450.172296,-450.214345,30.319,-1501.431371665,-1509.620991624,-1517.917288113,-1398.337918055 -gdb_27367,CC1=NC(=N)N=C(O)N1,2.03842,1.9106,0.99233,6.2623,72.56,-0.2247,-0.0195,0.2052,1128.6352,0.114263,-450.187399,-450.179353,-450.178409,-450.220368,29.793,-1505.17446285,-1513.456326632,-1521.75325063,-1402.117404762 -gdb_27368,CC1=NC(=N)N=C(O)O1,2.05126,1.97822,1.01336,3.9983,68.54,-0.2506,-0.033,0.2177,1097.4116,0.101816,-470.058723,-470.051024,-470.05008,-470.091297,28.294,-1436.700053261,-1444.311109922,-1452.015037915,-1340.132693251 -gdb_27369,Cc1[nH]c(cc(=O)n1)N,1.95183,1.85911,0.95936,8.3106,76,-0.2181,-0.0094,0.2087,1175.3008,0.125597,-434.137809,-434.129359,-434.128415,-434.170884,31.588,-1622.660462884,-1631.577993283,-1640.467913286,-1513.292546783 -gdb_27370,Cc1nc(=O)cc(o1)N,2.0279,1.87173,0.97991,6.8652,72.18,-0.2314,-0.0243,0.2071,1141.4183,0.11274,-454.01218,-454.003942,-454.002998,-454.045035,30.579,-1556.0980732181,-1564.260082781,-1572.557006779,-1453.32966927 -gdb_27371,Cc1[nH]c(cc(=O)n1)O,1.95787,1.87058,0.96237,6.9795,71.24,-0.2251,-0.0145,0.2107,1151.1382,0.113191,-454.018112,-454.009959,-454.009015,-454.050995,30.31,-1559.820456606,-1568.035804434,-1576.332728432,-1457.06962291 -gdb_27372,Cc1nc(=O)cc(o1)O,2.03017,1.879,0.98178,6.4258,67.49,-0.2447,-0.0348,0.2098,1119.7625,0.100287,-473.888486,-473.880514,-473.87957,-473.921232,29.178,-1490.7499134671,-1498.19028768,-1505.894215673,-1394.650675171 -gdb_27373,Cc1nc(=O)nc(o1)C,1.98131,1.96427,0.9986,6.3588,70.06,-0.2574,-0.0452,0.2122,1139.3128,0.111435,-454.01786,-454.009358,-454.008414,-454.051972,29.753,-1559.662324338,-1567.658671525,-1575.955595523,-1457.682699203 -gdb_27374,Cc1[nH]c(nc(=O)n1)N,2.02744,1.90718,0.98987,9.0959,71.06,-0.2336,-0.0207,0.213,1132.4123,0.113939,-450.204119,-450.195805,-450.19486,-450.237367,30.532,-1515.66641333,-1523.7801047,-1532.076401189,-1412.784430253 -gdb_27375,Cc1nc(=O)nc(o1)N,2.04752,1.97218,1.01111,7.4433,67.03,-0.2493,-0.0331,0.2162,1099.2763,0.101007,-470.080515,-470.072294,-470.07135,-470.113697,29.615,-1450.374729389,-1457.658226352,-1465.362154345,-1354.188894851 -gdb_27376,Cc1nc(=O)nc(o1)O,2.05742,1.97924,1.01513,5.0893,62.51,-0.2646,-0.0462,0.2184,1077.4168,0.089301,-489.957189,-489.949546,-489.948602,-489.989968,27.419,-1385.2574929501,-1392.015137371,-1399.126069359,-1295.556336418 -gdb_27377,NC1=CC(=N)C=C(O)O1,2.04413,1.81627,0.96279,5.1798,75,-0.2017,0.003,0.2046,1144.1669,0.113825,-453.979277,-453.971292,-453.970348,-454.011514,30.843,-1535.4511445911,-1543.7719139311,-1552.068837929,-1432.294940081 -gdb_27378,NC1=CC(=N)N=C(N)O1,2.08877,1.88006,0.99111,5.7461,74.92,-0.2034,0.0071,0.2105,1122.439,0.115055,-450.17337,-450.165416,-450.164472,-450.20558,30.863,-1496.371139089,-1504.710733699,-1513.007657697,-1392.83780167 -gdb_27379,NC1=CC(=N)N=C(O)N1,2.02799,1.86569,0.97378,5.4788,74.21,-0.1982,0.0089,0.2071,1132.3809,0.115713,-450.180314,-450.172547,-450.171602,-450.212356,30.329,-1500.728561585,-1509.185500378,-1517.481796867,-1397.089802654 -gdb_27380,NC1=CC(=N)N=C(O)O1,2.10295,1.88715,0.99548,4.0138,70.23,-0.2121,-0.001,0.2111,1099.502,0.103013,-470.051933,-470.044367,-470.043423,-470.083909,29.129,-1432.439267151,-1440.133782509,-1447.837710502,-1335.496656759 -gdb_27381,c1c(=O)cc([nH]c1N)N,1.92237,1.82804,0.9407,7.1588,77.52,-0.2021,0.004,0.206,1180.1325,0.127134,-434.127506,-434.119415,-434.118471,-434.159682,31.893,-1616.195237657,-1625.338043787,-1634.22796379,-1506.263190965 -gdb_27382,c1c(=O)cc(oc1N)N,2.04673,1.80793,0.96175,6.1621,73.65,-0.2113,-0.0015,0.2098,1144.8219,0.114031,-454.001471,-453.993441,-453.992497,-454.0337,31.134,-1549.378079337,-1557.670610772,-1565.96753477,-1446.216854755 -gdb_27383,c1c(=O)cc([nH]c1N)O,1.93598,1.83253,0.94315,6.0679,72.57,-0.2062,0.0065,0.2127,1156.2788,0.114393,-454.008022,-454.000066,-453.999122,-454.04014,31.031,-1553.488890796,-1561.827857897,-1570.124781895,-1450.258012715 -gdb_27384,c1c(=O)cc(oc1N)O,2.05372,1.81337,0.96391,6.76,68.99,-0.2196,-0.009,0.2106,1122.585,0.101425,-473.878416,-473.870572,-473.869628,-473.910567,29.988,-1484.4308978371,-1491.951593202,-1499.655521195,-1387.958291686 -gdb_27385,c1c([nH]c(nc1=O)N)N,2.00786,1.86744,0.97081,8.3063,72.79,-0.2161,0.0006,0.2166,1135.9123,0.115514,-450.195473,-450.187538,-450.186594,-450.227642,30.854,-1510.240970516,-1518.592487797,-1526.889411795,-1406.681905228 -gdb_27386,c1c(oc(nc1=O)N)N,2.09401,1.88082,0.99221,7.2121,68.84,-0.2261,-0.0054,0.2206,1101.7359,0.10248,-470.072031,-470.064152,-470.063207,-470.104248,30.132,-1445.050943033,-1452.549048074,-1460.252348558,-1348.25956231 -gdb_27387,c1c([nH]c(nc1=O)O)N,2.0244,1.87391,0.97469,7.1172,68.01,-0.223,-0.0019,0.2211,1111.8986,0.103277,-470.079943,-470.072285,-470.071341,-470.111972,29.463,-1450.015794241,-1457.652578771,-1465.356506764,-1353.106441826 -gdb_27388,c1c(oc(nc1=O)O)N,2.10669,1.8892,0.99669,5.6526,64.27,-0.2355,-0.0146,0.2209,1078.8981,0.090548,-489.950545,-489.943097,-489.942153,-489.982487,28.286,-1381.088323154,-1387.96833183,-1395.0792638181,-1290.861941589 -gdb_27389,NC1=[NH+]C(=N)C=C([O-])N1,1.9881,1.88901,0.96908,8.072,75.39,-0.1728,-0.0145,0.1583,1133.507,0.11474,-450.177314,-450.169266,-450.168322,-450.209646,31.211,-1498.846034585,-1507.126643349,-1515.423567347,-1395.389253264 -gdb_27390,NC1=NC(=N)N=C(N)O1,2.07232,2.01197,1.02202,6.8739,70.05,-0.2233,0.003,0.2263,1080.2169,0.103425,-466.240889,-466.233077,-466.232133,-466.273138,29.87,-1390.135747916,-1397.675268551,-1405.379196544,-1293.004257315 -gdb_27391,NC1=[NH+]C(=N)N=C(O)[N-]1,2.05106,1.99201,1.01098,3.7205,69.2,-0.219,-0.0134,0.2056,1082.5387,0.104597,-466.263412,-466.255913,-466.254969,-466.295308,28.93,-1404.269133123,-1412.005064075,-1419.708992068,-1306.916131845 -gdb_27392,NC1=NC(=N)N=C(O)O1,2.0801,2.02424,1.0263,4.8591,65.36,-0.2352,-0.0056,0.2296,1057.5546,0.091379,-486.118979,-486.111549,-486.110605,-486.150988,28.113,-1325.907064221,-1332.79774055,-1339.908672538,-1235.362535593 -gdb_27393,c1c([nH]c(nc1=O)N)O,2.0153,1.87826,0.97339,7.1395,67.95,-0.2213,0.0039,0.2252,1112.084,0.102825,-470.075554,-470.067765,-470.066821,-470.107671,29.926,-1447.26165724,-1454.816238091,-1462.520166084,-1350.407525617 -gdb_27394,c1([nH]c(nc(=O)n1)N)N,2.04521,1.95433,1.0022,9.3406,68,-0.2307,-0.0017,0.229,1092.733,0.103856,-466.262628,-466.254819,-466.253875,-466.294918,29.827,-1403.777166067,-1411.318569229,-1419.022497222,-1306.671403335 -gdb_27395,c1(nc(=O)nc(o1)N)N,2.08398,2.01067,1.02418,8.1428,63.94,-0.2419,-0.009,0.233,1059.401,0.090793,-486.141444,-486.133633,-486.132688,-486.173829,29.188,-1340.004053906,-1346.655649306,-1353.765953785,-1249.695468662 -gdb_27396,c1(nc(=O)nc(o1)O)N,2.09114,2.02381,1.02867,6.2198,59.41,-0.2546,-0.0189,0.2356,1036.8313,0.07879,-506.019349,-506.011912,-506.010968,-506.051536,27.336,-1275.659281046,-1281.657012068,-1288.174948051,-1191.964013153 -gdb_27397,OC1=CC(=N)C=C(O)N1,1.92901,1.84209,0.94395,5.0002,74.54,-0.1935,0.0056,0.1991,1155.3498,0.113888,-453.981087,-453.973173,-453.972229,-454.013168,30.949,-1536.5869358811,-1544.95225836,-1553.2491823581,-1433.332839967 -gdb_27398,OC1=CC(=N)C=C(O)O1,2.04988,1.82218,0.96467,5.5095,70.14,-0.2111,-0.0034,0.2078,1121.927,0.100986,-473.856104,-473.848161,-473.847217,-473.888459,29.912,-1470.4299170291,-1477.888489003,-1485.592416996,-1374.0853227141 -gdb_27399,OC1=CC(=N)N=C(O)N1,2.03377,1.87817,0.97644,4.3624,69.01,-0.2037,0.0087,0.2124,1108.4711,0.103043,-470.060082,-470.052466,-470.051522,-470.092103,29.371,-1437.5528379921,-1445.2159779,-1452.919905893,-1340.638465505 -gdb_27400,c1c(=O)cc([nH]c1O)O,1.95074,1.83663,0.94598,4.9049,67.67,-0.2117,0.0077,0.2194,1132.2174,0.101846,-473.888432,-473.880708,-473.879764,-473.920404,29.949,-1490.7160279811,-1498.312024426,-1506.015952419,-1394.131097719 -gdb_27401,c1c(=O)cc(oc1O)O,2.0583,1.81996,0.9659,6.6128,64.33,-0.2283,-0.0168,0.2116,1100.5907,0.0887,-493.754751,-493.747032,-493.746088,-493.786909,28.899,-1419.1009358471,-1425.811517093,-1432.922449081,-1329.370286392 -gdb_27402,OC1=NC(=N)N=C(O)N1,2.06077,1.97518,1.00853,5.126,64.4,-0.2272,-0.0043,0.2229,1065.4131,0.091899,-486.128154,-486.120871,-486.119927,-486.160146,27.67,-1331.664459296,-1338.6473794481,-1345.7583114361,-1241.109263015 -gdb_27403,OC1=NC(=N)N=C(O)O1,2.09037,2.02587,1.02881,4.7422,60.76,-0.2515,-0.0178,0.2337,1036.7128,0.079132,-505.991552,-505.984516,-505.983571,-506.023339,26.391,-1258.216413373,-1264.465775504,-1270.983083978,-1174.27014188 -gdb_27404,c1(=O)nc(oc(n1)O)O,2.09462,2.03961,1.03337,3.8371,54.83,-0.2694,-0.0328,0.2366,1014.8034,0.067164,-525.894664,-525.887859,-525.886915,-525.926381,25.063,-1209.6892598761,-1215.195023842,-1221.11996382,-1132.436626886 -gdb_27405,CC1=CC(=N)C=NC=N1,2.53611,1.64087,1.06307,1.0833,85.13,-0.2401,-0.0785,0.1616,1110.2828,0.125308,-396.941868,-396.933973,-396.933029,-396.974395,29.492,-1636.381574678,-1645.648000081,-1654.537920084,-1526.9258073171 -gdb_27406,CC1=CC(=N)N=CC=N1,2.6125,1.62285,1.08688,2.5934,83.79,-0.2373,-0.0891,0.1482,1099.5188,0.125159,-396.940602,-396.932742,-396.931797,-396.973093,29.505,-1635.587148284,-1644.8755365021,-1653.764828996,-1526.1087905991 -gdb_27407,CC1=CC(=N)N=CN=C1,2.53508,1.64922,1.08543,3.1775,82.14,-0.2451,-0.0818,0.1633,1099.8913,0.125628,-396.946671,-396.938796,-396.937851,-396.979167,29.361,-1639.395500405,-1648.6744759881,-1657.563768482,-1529.9202802651 -gdb_27408,Cc1ccccc(=O)c1,2.31711,1.61581,0.9576,4.5083,88.98,-0.2311,-0.0748,0.1563,1195.6127,0.137576,-384.744243,-384.736305,-384.735361,-384.777062,29.954,-1821.849389736,-1831.9786400141,-1841.461556022,-1706.559671202 -gdb_27409,Cc1cc(=O)cccn1,2.43559,1.61874,0.97828,2.8397,84.3,-0.2458,-0.0935,0.1522,1158.9481,0.125169,-400.788666,-400.780707,-400.779763,-400.822104,29.274,-1701.121050699,-1710.347943035,-1719.237863038,-1592.5971342031 -gdb_27410,Cc1cc(=O)ccnc1,2.35472,1.64385,0.97387,3.1604,83.83,-0.2457,-0.0919,0.1538,1162.3018,0.125231,-400.786721,-400.778728,-400.777784,-400.820105,29.279,-1699.9005456941,-1709.106102724,-1717.996022727,-1591.342743712 -gdb_27411,Cc1ccncc(=O)c1,2.37867,1.63557,0.98405,4.2929,84.93,-0.2363,-0.0838,0.1525,1156.8816,0.125063,-400.785518,-400.777564,-400.77662,-400.81857,29.375,-1699.1456523671,-1708.375682248,-1717.265602251,-1590.3795173971 -gdb_27412,Cc1cc(=O)cncn1,2.53256,1.64068,1.04888,2.3478,79.55,-0.2466,-0.0888,0.1577,1097.757,0.112809,-416.835612,-416.827777,-416.826833,-416.868193,28.722,-1581.9759168691,-1590.3914400681,-1598.6883640661,-1479.2915991271 -gdb_27413,Cc1cccnc(=O)c1,2.48469,1.63186,1.06237,5.2422,81.9,-0.2455,-0.078,0.1675,1114.2366,0.125106,-400.792669,-400.784849,-400.783905,-400.825113,29.316,-1703.632969226,-1712.9470853131,-1721.837005316,-1594.485308784 -gdb_27414,Cc1cc(=O)nccn1,2.61874,1.6371,1.1049,3.801,77.73,-0.2527,-0.0936,0.159,1071.2495,0.112706,-416.836008,-416.828266,-416.827322,-416.868397,28.662,-1582.224410433,-1590.698291969,-1598.995215967,-1479.4196109631 -gdb_27415,Cc1cc(=O)ncnc1,2.53903,1.66498,1.10237,4.8662,76.13,-0.2525,-0.0884,0.1641,1072.064,0.113213,-416.8415,-416.833752,-416.832808,-416.873882,28.496,-1585.670689861,-1594.140806343,-1602.4377303411,-1482.861497828 -gdb_27416,CC1=NC(=N)C=CC=N1,2.48455,1.72294,1.11871,2.7283,82.28,-0.2403,-0.0804,0.1599,1079.9525,0.125385,-396.951453,-396.943575,-396.942631,-396.983957,29.485,-1642.396248443,-1651.673341499,-1660.563261502,-1532.926048375 -gdb_27417,CC1=NC(=N)C=CN=C1,2.39296,1.75085,1.10471,3.0042,83.22,-0.2361,-0.084,0.152,1087.2148,0.125169,-396.9428,-396.934895,-396.933951,-396.975355,29.585,-1636.966413066,-1646.226563379,-1655.116483382,-1527.528215957 -gdb_27418,CC1=NC(=N)C=NC=C1,2.48124,1.72125,1.15398,2.6988,82.4,-0.2405,-0.0702,0.1703,1065.9604,0.125248,-396.945098,-396.93724,-396.936296,-396.977502,29.487,-1638.408428748,-1647.698071984,-1656.587991987,-1528.87547778 -gdb_27419,CC1=NC(=N)C=NC=N1,2.60842,1.74209,1.2063,2.295,76.9,-0.2425,-0.0819,0.1606,1020.9684,0.113525,-412.999992,-412.992253,-412.991309,-413.032296,28.563,-1524.25073645,-1532.725873004,-1541.022797002,-1421.032408549 -gdb_27420,CC1=NC(=N)N=CC=C1,2.56542,1.70582,1.17847,5.0507,80.65,-0.2494,-0.0833,0.1661,1055.1525,0.125445,-396.949476,-396.941707,-396.940762,-396.981713,29.344,-1641.15566315,-1650.501154687,-1659.390447181,-1531.517918179 -gdb_27421,CC1=NC(=N)N=CC=N1,2.6827,1.72219,1.21927,4.1611,76.11,-0.2479,-0.0988,0.1491,1016.6133,0.113385,-412.996552,-412.988878,-412.987934,-413.028733,28.553,-1522.09210549,-1530.608030129,-1538.904954127,-1418.796593982 -gdb_27422,CC1=NC(=N)N=CN=C1,2.60362,1.74484,1.21429,3.8604,75.59,-0.251,-0.0954,0.1557,1018.8674,0.113528,-412.996301,-412.988598,-412.987654,-413.028534,28.541,-1521.934600731,-1530.432327609,-1538.729251607,-1418.671719691 -gdb_27423,Cc1ccccc(=O)n1,2.39572,1.70787,1.08972,4.8851,81.85,-0.2437,-0.0745,0.1692,1099.1808,0.12494,-400.796506,-400.788645,-400.787701,-400.828999,29.464,-1706.040721259,-1715.329109477,-1724.21902948,-1596.923808758 -gdb_27424,Cc1ncccc(=O)n1,2.52694,1.71477,1.14058,4.2362,76.37,-0.2481,-0.0867,0.1614,1052.8809,0.112961,-416.846673,-416.838919,-416.837975,-416.879059,28.623,-1588.9167939181,-1597.383145346,-1605.680069344,-1486.110111921 -gdb_27425,Cc1cnccc(=O)n1,2.43736,1.74004,1.12678,3.7361,77.34,-0.2507,-0.0885,0.1622,1060.0571,0.112722,-416.838449,-416.830654,-416.82971,-416.870913,28.738,-1583.7561599021,-1592.196783461,-1600.493707459,-1480.998423607 -gdb_27426,Cc1ccncc(=O)n1,2.48799,1.72172,1.14384,3.9787,77.23,-0.2432,-0.0778,0.1654,1052.2187,0.112854,-416.842774,-416.834992,-416.834047,-416.875211,28.667,-1586.4701363271,-1594.918917503,-1603.215213992,-1483.695457289 -gdb_27427,Cc1ncncc(=O)n1,2.62023,1.74014,1.19901,2.8982,71.57,-0.2478,-0.0888,0.159,1005.6973,0.101135,-432.897589,-432.889927,-432.888982,-432.929917,27.741,-1472.262870818,-1479.897772821,-1487.601073305,-1375.797167266 -gdb_27428,Cc1cccnc(=O)n1,2.58576,1.71652,1.18889,5.9042,75.19,-0.2499,-0.089,0.1609,1032.0877,0.11327,-416.850159,-416.84253,-416.841586,-416.882319,28.35,-1591.104290292,-1599.649080345,-1607.946004343,-1488.155791261 -gdb_27429,Cc1nccnc(=O)n1,2.70142,1.73393,1.23345,4.7958,70.5,-0.2525,-0.1045,0.148,992.5726,0.101191,-432.896561,-432.889026,-432.888082,-432.928667,27.57,-1471.617791566,-1479.332387212,-1487.036315205,-1375.012781016 -gdb_27430,Cc1cncnc(=O)n1,2.61983,1.75615,1.22375,5.1563,70.26,-0.2539,-0.1026,0.1514,996.7227,0.101309,-432.895848,-432.888286,-432.887342,-432.928001,27.562,-1471.170377649,-1478.868030552,-1486.571958545,-1374.594860022 -gdb_27431,NC1=CC(=N)C=NC=N1,2.57834,1.66757,1.06745,1.8203,83.69,-0.213,-0.077,0.1361,1074.9897,0.114859,-413.000398,-412.992811,-412.991867,-413.032417,29.221,-1524.505505104,-1533.076023026,-1541.372947024,-1421.108337138 -gdb_27432,NC1=CC(=N)N=CN=C1,2.56283,1.67312,1.08472,4.4654,80.32,-0.2256,-0.0806,0.145,1067.9705,0.114926,-412.997866,-412.990253,-412.989309,-413.029902,29.183,-1522.916652316,-1531.470855004,-1539.767779002,-1419.530152003 -gdb_27433,c1ccc(=O)cc(c1)N,2.35216,1.63922,0.96669,5.45,86.38,-0.2155,-0.0696,0.146,1156.8431,0.126861,-400.798771,-400.791088,-400.790143,-400.831014,29.879,-1707.462029144,-1716.862113964,-1725.751406458,-1598.188239393 -gdb_27434,c1cncc(cc1=O)N,2.39494,1.66715,0.98352,4.5452,81.78,-0.2326,-0.0858,0.1468,1123.5984,0.114438,-416.841331,-416.833607,-416.832663,-416.873957,29.26,-1585.5646408401,-1594.049817538,-1602.346741536,-1482.908561003 -gdb_27435,c1cncc(=O)cc1N,2.40742,1.66399,0.98986,5.8262,82.27,-0.2248,-0.079,0.1458,1119.814,0.114365,-416.841709,-416.833965,-416.833021,-416.874427,29.361,-1585.801839242,-1594.27446576,-1602.571389758,-1483.203490233 -gdb_27436,NC1=CC(=O)C=NC=N1,2.57221,1.67165,1.05458,4.0619,77.71,-0.2314,-0.0853,0.1462,1060.8414,0.102425,-432.897411,-432.889866,-432.888922,-432.929467,28.497,-1472.151174216,-1479.859494772,-1487.563422765,-1375.514788216 -gdb_27437,c1cc(cc(=O)nc1)N,2.50576,1.65396,1.05607,6.3125,80.18,-0.2263,-0.0761,0.1502,1084.9759,0.114305,-416.845113,-416.837499,-416.836555,-416.877162,29.291,-1587.9378798781,-1596.492082566,-1604.789006564,-1484.919727348 -gdb_27438,c1cnc(=O)cc(n1)N,2.6504,1.66025,1.09736,4.9096,76.7,-0.2314,-0.0927,0.1386,1041.8851,0.102187,-432.893625,-432.886176,-432.885232,-432.92557,28.407,-1469.775425142,-1477.543986562,-1485.247914555,-1373.069385643 -gdb_27439,c1c(cncnc1=O)N,2.56715,1.68695,1.09941,6.0772,74.77,-0.2404,-0.0858,0.1546,1041.3411,0.102332,-432.893871,-432.88634,-432.885396,-432.925814,28.511,-1469.929792356,-1477.646898038,-1485.350826031,-1373.222497839 -gdb_27440,NC1=NC(=N)C=CN=C1,2.40821,1.78749,1.08531,4.4302,80.98,-0.23,-0.08,0.1499,1063.0652,0.115024,-413.005255,-412.997646,-412.996702,-413.03744,29.194,-1527.553316317,-1536.110029041,-1544.406953039,-1424.260314845 -gdb_27441,NC1=NC(=N)C=NC=C1,2.46263,1.76985,1.12194,4.6322,80.1,-0.2345,-0.066,0.1686,1045.7867,0.115134,-413.011226,-413.003664,-413.00272,-413.043233,29.111,-1531.300172556,-1539.886378203,-1548.183302201,-1427.895474482 -gdb_27442,NC1=NC(=N)C=NC=N1,2.60962,1.78326,1.17543,3.2025,74.78,-0.2415,-0.0778,0.1637,999.6569,0.10346,-429.069384,-429.061923,-429.060979,-429.101314,28.183,-1419.190669634,-1426.951073437,-1434.65500143,-1322.115027334 -gdb_27443,NC1=NC(=N)N=CC=C1,2.5785,1.74428,1.17606,5.8366,78.1,-0.2371,-0.0783,0.1587,1023.4169,0.115209,-413.010647,-413.003206,-413.002262,-413.042419,28.906,-1530.936844845,-1539.598979081,-1547.895903079,-1427.384682156 -gdb_27444,NC1=NC(=N)N=CC=N1,2.70708,1.75674,1.21366,4.47,73.89,-0.2395,-0.0951,0.1444,986.5337,0.103187,-429.06005,-429.052688,-429.051744,-429.091819,28.132,-1413.333500628,-1421.156027822,-1428.859955815,-1316.156829379 -gdb_27445,NC1=NC(=N)N=CN=C1,2.61828,1.78479,1.21158,5.109,73.21,-0.2467,-0.0902,0.1565,987.3719,0.103207,-429.05773,-429.050311,-429.049367,-429.089507,28.239,-1411.877679748,-1419.664438929,-1427.368366922,-1314.706028571 -gdb_27446,c1ccc(=O)nc(c1)N,2.39882,1.74911,1.07265,5.9096,79.52,-0.236,-0.0704,0.1656,1073.5223,0.114794,-416.859533,-416.851996,-416.851052,-416.891565,29.049,-1596.986559658,-1605.589080539,-1613.886004537,-1493.957739475 -gdb_27447,c1cc(=O)nc(nc1)N,2.54336,1.75177,1.11947,4.6416,74.31,-0.2417,-0.0846,0.157,1028.3008,0.102849,-432.912652,-432.905196,-432.904251,-432.944665,28.19,-1481.715038885,-1489.479207742,-1497.182508226,-1385.051669998 -gdb_27448,c1cncc(nc1=O)N,2.44452,1.77989,1.10832,5.1475,75,-0.2459,-0.084,0.1619,1034.6779,0.102423,-432.90171,-432.894155,-432.89321,-432.933774,28.502,-1474.848835407,-1482.550880873,-1490.254181357,-1378.217469479 -gdb_27449,c1cncc(=O)nc1N,2.48496,1.76799,1.12826,5.425,74.74,-0.2352,-0.0725,0.1627,1025.1105,0.102611,-432.906652,-432.899133,-432.898189,-432.938623,28.415,-1477.949984885,-1485.674620675,-1493.378548668,-1381.26026062 -gdb_27450,NC1=NC(=O)C=NC=N1,2.6323,1.78303,1.18402,4.035,69.34,-0.2396,-0.0858,0.1538,978.0443,0.091057,-448.964421,-448.957084,-448.95614,-448.996237,27.32,-1365.596380962,-1372.546043137,-1379.656975125,-1275.186766769 -gdb_27451,c1cc(nc(=O)nc1)N,2.59424,1.75685,1.18713,6.9379,72.5,-0.2448,-0.0827,0.1621,1000.0183,0.10299,-432.911927,-432.904613,-432.903669,-432.943601,27.989,-1481.26009486,-1489.113369995,-1496.817297988,-1384.384000422 -gdb_27452,c1cnc(=O)nc(n1)N,2.71976,1.77149,1.22824,5.5958,68.17,-0.246,-0.0996,0.1464,961.9785,0.090971,-448.961052,-448.953821,-448.952877,-448.992717,27.192,-1363.482303141,-1370.49848127,-1377.609413258,-1272.977935089 -gdb_27453,c1c(nc(=O)ncn1)N,2.62926,1.79824,1.22156,6.5774,67.74,-0.2499,-0.0958,0.1541,964.9103,0.090906,-448.958071,-448.950758,-448.949814,-448.989778,27.362,-1361.611698812,-1368.576421203,-1375.687353191,-1271.133686138 -gdb_27454,OC1=CC(=N)C=NC=C1,2.42574,1.66509,1.01535,3.431,83.21,-0.2201,-0.0756,0.1444,1105.0927,0.114119,-416.820089,-416.812542,-416.811598,-416.852266,28.892,-1572.235094662,-1580.831340453,-1589.128264451,-1469.297263284 -gdb_27455,OC1=CC(=N)C=NC=N1,2.58767,1.67633,1.06888,2.1197,78.5,-0.2307,-0.0891,0.1416,1053.0992,0.102639,-432.879765,-432.872519,-432.871574,-432.911608,27.571,-1461.0781504021,-1468.974096149,-1476.677396633,-1364.3081049851 -gdb_27456,OC1=CC(=N)N=CC=C1,2.51226,1.64584,1.05142,5.2317,81.14,-0.2224,-0.0802,0.1422,1086.2674,0.114027,-416.823905,-416.816338,-416.815394,-416.85604,28.959,-1574.6296690061,-1583.213364617,-1591.5102886151,-1471.6654822501 -gdb_27457,c1ccc(=O)cc(c1)O,2.36323,1.64192,0.96881,3.5816,81.08,-0.2307,-0.0771,0.1536,1133.8047,0.114682,-420.677445,-420.670143,-420.669199,-420.709424,28.234,-1643.599810705,-1652.3504237101,-1660.647347708,-1540.8979227111 -gdb_27458,c1cc(=O)cc(nc1)O,2.49481,1.65062,0.99338,4.4844,77.3,-0.2408,-0.1005,0.1403,1095.6295,0.102576,-436.728814,-436.721562,-436.720618,-436.761136,27.29,-1527.2301491821,-1535.1229573841,-1542.826885377,-1431.120870742 -gdb_27459,c1cncc(cc1=O)O,2.39821,1.67325,0.9856,4.0716,76.88,-0.2442,-0.0972,0.147,1101.9067,0.101909,-436.716107,-436.708644,-436.7077,-436.748667,27.843,-1519.2563923191,-1527.016796122,-1534.720724115,-1423.296461021 -gdb_27460,c1cncc(=O)cc1O,2.4171,1.66809,0.9976,5.2259,77.45,-0.2352,-0.0879,0.1473,1094.9272,0.101831,-436.716074,-436.708627,-436.707683,-436.748454,27.944,-1519.2356845221,-1527.006128469,-1534.710056462,-1423.162801604 -gdb_27461,c1cc(cc(=O)nc1)O,2.51239,1.66195,1.05895,4.5315,74.9,-0.2449,-0.0834,0.1615,1061.4827,0.102093,-436.723497,-436.716257,-436.715313,-436.755309,27.677,-1523.8936838291,-1531.794022139,-1539.497950132,-1427.4643757991 -gdb_27462,OC1=NC(=N)C=CC=C1,2.35906,1.76822,1.02927,2.9557,81.24,-0.2291,-0.0792,0.1499,1091.4991,0.115378,-416.844987,-416.8377,-416.836756,-416.877376,27.977,-1587.858813744,-1596.618211875,-1604.915135873,-1485.0540142741 -gdb_27463,OC1=NC(=N)C=CC=N1,2.53069,1.7574,1.09465,4.0497,75.54,-0.2441,-0.0939,0.1502,1037.7965,0.103257,-432.891647,-432.884463,-432.883519,-432.923646,27.204,-1468.53421234,-1476.469063645,-1484.172991638,-1371.862058327 -gdb_27464,OC1=NC(=N)C=NC=C1,2.4642,1.78098,1.11705,2.4315,75.39,-0.2469,-0.0773,0.1695,1026.9496,0.103089,-432.891698,-432.88453,-432.883586,-432.92352,27.291,-1468.566215299,-1476.511106748,-1484.215034741,-1371.782992193 -gdb_27465,OC1=NC(=N)C=NC=N1,2.63543,1.78614,1.18391,2.5218,69.79,-0.2548,-0.0921,0.1626,976.6517,0.091352,-448.943695,-448.936645,-448.935701,-448.975368,26.357,-1352.590629428,-1359.720386686,-1366.831318674,-1262.091281448 -gdb_27466,OC1=NC(=N)N=CC=C1,2.57659,1.7566,1.17254,4.0574,73.34,-0.2502,-0.0875,0.1628,1003.9037,0.10317,-432.892108,-432.885038,-432.884094,-432.923701,27.157,-1468.823493989,-1476.82988132,-1484.533809313,-1371.896571322 -gdb_27467,OC1=NC(=N)N=CC=N1,2.72984,1.762,1.21899,5.6039,69.12,-0.2555,-0.1098,0.1457,964.6437,0.090979,-448.933559,-448.926565,-448.925621,-448.965096,26.437,-1346.230198204,-1353.395095966,-1360.506027954,-1255.645509 -gdb_27468,c1ccc(=O)nc(c1)O,2.39939,1.75988,1.06465,4.1509,74.73,-0.2508,-0.0824,0.1684,1056.0799,0.102834,-436.741101,-436.733973,-436.733029,-436.772969,27.16,-1534.940352265,-1542.910971583,-1550.614899576,-1438.546184739 -gdb_27469,c1cc(=O)nc(nc1)O,2.5413,1.76568,1.12643,3.6141,69.12,-0.2568,-0.0962,0.1606,1005.5125,0.090915,-452.788145,-452.781145,-452.780201,-452.819873,26.206,-1415.856714317,-1423.018474534,-1430.129406522,-1325.752069498 -gdb_27470,c1cncc(nc1=O)O,2.44544,1.78975,1.10427,2.8,70.12,-0.2618,-0.0958,0.166,1016.1422,0.090571,-452.781161,-452.774101,-452.773156,-452.812952,26.475,-1411.474191461,-1418.598301138,-1425.708605617,-1321.409079709 -gdb_27471,c1cncc(=O)nc1O,2.48836,1.77859,1.12545,3.0629,70.01,-0.2483,-0.0851,0.1632,1005.565,0.090682,-452.786251,-452.779208,-452.778264,-452.817959,26.418,-1414.668212271,-1421.802989601,-1428.913921589,-1324.551017272 -gdb_27472,OC1=NC(=O)C=NC=N1,2.66689,1.7837,1.19688,3.9964,64.44,-0.2536,-0.1002,0.1534,953.9216,0.078939,-468.837174,-468.830259,-468.829315,-468.868723,25.479,-1298.0186817341,-1304.344599963,-1310.862535946,-1214.179086771 -gdb_27473,c1cc(nc(=O)nc1)O,2.59459,1.76956,1.18691,4.8915,67.82,-0.2583,-0.0928,0.1655,979.2035,0.090977,-452.792554,-452.78564,-452.784696,-452.824013,26.172,-1418.623401498,-1425.839127489,-1432.950059477,-1328.349956758 -gdb_27474,c1cnc(=O)nc(n1)O,2.71821,1.78634,1.2362,3.8287,63.23,-0.2602,-0.1109,0.1493,939.3371,0.078985,-468.836048,-468.829256,-468.828312,-468.867455,25.249,-1297.3121066,-1303.715208436,-1310.233144419,-1213.383405359 -gdb_27475,CC1=CC(=N)NC(=N)O1,2.07227,1.83755,0.97985,2.2386,78.57,-0.2411,-0.0264,0.2147,1158.6998,0.125716,-434.11775,-434.109667,-434.108723,-434.150552,30.503,-1610.073259853,-1619.221086055,-1628.111006058,-1500.5340337951 -gdb_27476,CC1=CC(=N)NC(=O)N1,2.00612,1.83278,0.96352,2.9413,77.22,-0.2237,-0.0216,0.2021,1168.5455,0.126636,-434.155731,-434.147696,-434.146752,-434.188326,30.499,-1633.906679182,-1643.084625816,-1651.974545819,-1524.2375587611 -gdb_27477,CC1=CC(=N)NC(=O)O1,2.07421,1.84505,0.98241,1.6643,73.14,-0.2485,-0.0336,0.2149,1138.0926,0.113776,-454.023999,-454.016162,-454.015218,-454.056538,29.262,-1563.514602089,-1571.9282427611,-1580.2251667591,-1460.5479052971 -gdb_27478,CC1=CC(=N)OC(=O)N1,2.09276,1.82551,0.98097,4.8077,73.72,-0.2364,-0.0368,0.1997,1139.5176,0.113533,-454.025939,-454.017998,-454.017054,-454.058623,29.531,-1564.7319695491,-1573.080349285,-1581.377273283,-1461.8562615621 -gdb_27479,CC1=CC(=N)OC(=O)O1,2.14823,1.85112,1.00048,3.5811,69.53,-0.2623,-0.0484,0.2138,1109.4484,0.100522,-473.892915,-473.885136,-473.884192,-473.925609,28.374,-1493.5291508281,-1501.090634278,-1508.794562271,-1397.397282064 -gdb_27480,CC1=CC(=O)NC(=N)N1,2.0118,1.82904,0.96379,3.3677,76.73,-0.2236,-0.0277,0.196,1167.5877,0.126479,-434.152214,-434.144125,-434.143181,-434.184924,30.645,-1631.6997300291,-1640.843791177,-1649.7337111801,-1522.1027731431 -gdb_27481,CC1=CC(=O)NC(=N)O1,2.08563,1.83431,0.9819,4.0774,72.43,-0.2492,-0.0406,0.2086,1137.1559,0.113555,-454.021437,-454.013538,-454.012593,-454.054107,29.423,-1561.9069240311,-1570.281659145,-1578.577955634,-1459.0224309181 -gdb_27482,Cc1cc(=O)[nH]c(=O)[nH]1,2.01817,1.83116,0.96584,4.7724,71.07,-0.2453,-0.035,0.2102,1146.7051,0.11464,-454.060709,-454.05289,-454.051946,-454.093173,29.296,-1586.550457479,-1594.975393313,-1603.272317311,-1483.536697512 -gdb_27483,Cc1cc(=O)[nH]c(=O)o1,2.08714,1.8429,0.98468,3.2629,67.16,-0.2725,-0.0486,0.2239,1116.4805,0.101605,-473.927642,-473.919972,-473.919028,-473.9601,28.203,-1515.3206558711,-1522.950537802,-1530.6544657951,-1419.0406949831 -gdb_27484,CC1=CC(=O)OC(=N)N1,2.08693,1.82816,0.98045,5.1562,73.31,-0.2363,-0.0438,0.1925,1139.3754,0.113303,-454.0234,-454.015361,-454.014417,-454.056306,29.74,-1563.1387241981,-1571.425608052,-1579.72253205,-1460.402323209 -gdb_27485,CC1=CC(=O)OC(=N)O1,2.14645,1.84983,0.99972,3.689,68.75,-0.2657,-0.0573,0.2084,1108.936,0.100305,-473.887765,-473.87989,-473.878946,-473.920798,28.526,-1490.2974794781,-1497.798722064,-1505.502650057,-1394.3783362651 -gdb_27486,CC1=NC(=N)NC(=O)N1,2.02527,1.92986,0.99433,4.2681,72.13,-0.2451,-0.0359,0.2092,1124.1513,0.115114,-450.220974,-450.213056,-450.212112,-450.253791,29.259,-1526.243077525,-1534.605262459,-1542.902186457,-1423.090638069 -gdb_27487,CC1=NC(=N)NC(=O)O1,2.05496,1.97534,1.01349,2.8046,68.25,-0.2671,-0.0482,0.2189,1094.7969,0.102146,-470.090784,-470.083034,-470.08209,-470.123522,28.171,-1456.81861931,-1464.397673012,-1472.101601005,-1360.354170776 -gdb_27488,CC1=NC(=N)OC(=O)N1,2.10294,1.91861,1.00959,4.6188,68.84,-0.2656,-0.0509,0.2147,1098.6374,0.101644,-470.084607,-470.076748,-470.075803,-470.117627,28.432,-1452.942496217,-1460.453151438,-1468.156451922,-1356.6550052211 -gdb_27489,CC1=NC(=N)OC(=O)O1,2.12851,1.97025,1.02968,2.6523,64.83,-0.2918,-0.0632,0.2286,1069.2744,0.0886,-489.952907,-489.945194,-489.944249,-489.9859,27.38,-1382.570499412,-1389.284218203,-1396.394522682,-1293.003629806 -gdb_27490,CC1=NC(=O)NC(=N)N1,2.00847,1.94182,0.99341,3.8628,71.75,-0.2528,-0.0383,0.2145,1125.3753,0.114729,-450.213681,-450.205678,-450.204734,-450.246733,29.435,-1521.666654388,-1529.975501057,-1538.272425055,-1418.661679547 -gdb_27491,CC1=NC(=O)NC(=N)O1,2.06326,1.96115,1.01176,4.0975,67.67,-0.2698,-0.0525,0.2174,1095.973,0.101727,-470.083626,-470.075794,-470.07485,-470.116523,28.39,-1452.326909888,-1459.854507852,-1467.5584358451,-1355.962235285 -gdb_27492,CC1=NC(=O)OC(=N)O1,2.12794,1.97398,1.03056,3.1597,63.93,-0.2956,-0.0701,0.2255,1068.2007,0.08844,-489.949174,-489.941361,-489.940416,-489.982486,27.467,-1380.2280083151,-1386.878976206,-1393.9892806851,-1290.86131408 -gdb_27493,NC1=CC(=N)NC(=N)O1,2.10284,1.86843,0.99013,3.6258,75.71,-0.217,-0.0042,0.2128,1120.3458,0.114885,-450.171187,-450.163289,-450.162345,-450.203641,30.478,-1495.001286942,-1503.376022056,-1511.672946054,-1391.621061719 -gdb_27494,NC1=CC(=N)NC(=O)N1,2.0237,1.8674,0.97276,3.8817,74.12,-0.2109,-0.0047,0.2063,1130.9442,0.115899,-450.206544,-450.198747,-450.197803,-450.238713,30.291,-1517.188122655,-1525.6262361781,-1533.923160176,-1413.6290573671 -gdb_27495,NC1=CC(=N)NC(=O)O1,2.10523,1.87692,0.99291,2.7862,70.4,-0.2222,-0.0101,0.2122,1099.5065,0.102957,-470.078358,-470.070712,-470.069768,-470.110503,29.275,-1449.021192476,-1456.665507114,-1464.369435107,-1352.184631105 -gdb_27496,NC1=CC(=N)OC(=O)N1,2.10746,1.86408,0.99061,5.8456,70.7,-0.2214,-0.0185,0.2029,1101.7191,0.102788,-470.07744,-470.069732,-470.068788,-470.109703,29.362,-1448.4451392141,-1456.050548294,-1463.754476287,-1351.682623905 -gdb_27497,NC1=CC(=N)OC(=O)O1,2.1715,1.89096,1.01133,4.8483,66.9,-0.2331,-0.0231,0.21,1070.7712,0.089657,-489.948197,-489.940583,-489.939639,-489.980526,28.466,-1379.614932022,-1386.390774204,-1393.501706192,-1289.63139644 -gdb_27498,NC1=CC(=O)NC(=N)N1,2.02842,1.8672,0.97339,4.3964,73.61,-0.2154,-0.0085,0.2069,1129.328,0.115716,-450.204759,-450.196896,-450.195952,-450.237016,30.538,-1516.06801909,-1524.464717019,-1532.761641017,-1412.564174594 -gdb_27499,NC1=CC(=O)NC(=N)O1,2.1129,1.87066,0.99276,5.5412,69.72,-0.2319,-0.0162,0.2158,1098.0097,0.102695,-470.077198,-470.069471,-470.068527,-470.109509,29.483,-1448.293282036,-1455.886768445,-1463.590696438,-1351.560887159 -gdb_27500,c1c([nH]c(=O)[nH]c1=O)N,2.03292,1.87079,0.97535,5.8424,68.08,-0.2302,-0.0155,0.2147,1108.54,0.10383,-470.113211,-470.105607,-470.104662,-470.145246,29.214,-1470.891763653,-1478.562433669,-1486.2657341531,-1373.986176292 -gdb_27501,c1c(oc(=O)[nH]c1=O)N,2.11379,1.88094,0.99571,4.703,64.51,-0.2415,-0.0224,0.2191,1077.111,0.090738,-489.984603,-489.97709,-489.976146,-490.016673,28.322,-1402.460024676,-1409.299245267,-1416.4101772551,-1312.3139642631 -gdb_27502,NC1=CC(=O)OC(=N)N1,2.09774,1.87167,0.99015,6.3764,70.2,-0.2273,-0.0226,0.2047,1101.1383,0.10256,-470.077218,-470.069402,-470.068458,-470.109639,29.695,-1448.3058322161,-1455.843470324,-1463.5473983171,-1351.642463329 -gdb_27503,NC1=CC(=O)OC(=N)O1,2.16634,1.89403,1.01085,5.3105,66.06,-0.2442,-0.0293,0.215,1069.6587,0.089428,-489.946323,-489.938555,-489.937611,-489.979076,28.705,-1378.4389801561,-1385.118185952,-1392.22911794,-1288.72150839 -gdb_27504,NC1=NC(=[NH2+])[N-]C(=N)O1,2.09918,1.99471,1.02296,5.6679,70.98,-0.2172,-0.01,0.2073,1077.8989,0.102216,-466.256618,-466.248062,-466.247118,-466.290296,30.845,-1400.005836977,-1407.078490916,-1414.782418909,-1303.771056737 -gdb_27505,NC1=NC(=N)NC(=O)N1,2.04248,1.98017,1.00628,5.4404,68.9,-0.2335,-0.0107,0.2228,1084.7772,0.104654,-466.280168,-466.272561,-466.271617,-466.312347,29.017,-1414.783673927,-1422.451833907,-1430.1557619,-1317.608257696 -gdb_27506,NC1=NC(=N)NC(=O)O1,2.08907,2.01984,1.02706,4.323,65.08,-0.2474,-0.0142,0.2332,1054.2808,0.09153,-486.154156,-486.146513,-486.145569,-486.186549,28.173,-1347.980948314,-1354.737965226,-1361.848897214,-1257.677383142 -gdb_27507,NC1=NC(=N)OC(=O)N1,2.11392,1.9752,1.02187,5.8973,65.65,-0.249,-0.0248,0.2242,1059.0982,0.091136,-486.144727,-486.137137,-486.136193,-486.17716,28.287,-1342.064165953,-1348.854440842,-1355.96537283,-1251.785701141 -gdb_27508,NC1=NC(=N)OC(=O)O1,2.1407,2.03436,1.04309,4.4949,61.76,-0.2622,-0.0278,0.2345,1029.0223,0.07769,-506.017524,-506.00967,-506.008725,-506.050952,27.559,-1274.514077121,-1280.25013689,-1286.767445364,-1191.597547897 -gdb_27509,NC1=NC(=O)NC(=N)N1,2.02346,1.9974,1.00582,4.7518,68.55,-0.2466,-0.0119,0.2348,1085.3063,0.104287,-466.274339,-466.266659,-466.265715,-466.306588,29.274,-1411.125923966,-1418.748275789,-1426.452203782,-1313.994433365 -gdb_27510,NC1=NC(=O)NC(=N)O1,2.09824,2.0063,1.02568,5.6494,64.63,-0.2608,-0.0187,0.2421,1054.851,0.090966,-486.148127,-486.140291,-486.139347,-486.180945,28.462,-1344.197696553,-1350.833604228,-1357.944536216,-1254.160822706 -gdb_27511,NC1=NC(=O)OC(=N)N1,2.10369,1.98937,1.02286,6.5131,65.06,-0.2616,-0.0264,0.2351,1058.1546,0.090979,-486.146311,-486.138604,-486.13766,-486.178835,28.536,-1343.058140209,-1349.774996545,-1356.885928533,-1252.836778716 -gdb_27512,NC1=NC(=O)OC(=N)O1,2.13893,2.04095,1.0444,4.9597,60.91,-0.2838,-0.0346,0.2492,1027.5341,0.077976,-506.016184,-506.008525,-506.007581,-506.049036,27.39,-1273.6732150611,-1279.531639085,-1286.049575068,-1190.395240653 -gdb_27513,OC1=CC(=N)NC(=O)O1,2.10607,1.88612,0.99502,1.0622,65.37,-0.2387,-0.0189,0.2198,1077.6763,0.090599,-489.954906,-489.947559,-489.946615,-489.986891,27.79,-1383.824889903,-1390.7682769881,-1397.8792089761,-1293.6254912251 -gdb_27514,OC1=CC(=N)OC(=O)O1,2.17076,1.90065,1.01337,2.8283,61.85,-0.2515,-0.0335,0.218,1049.2032,0.077339,-509.823717,-509.816433,-509.815489,-509.855867,26.895,-1313.7735501971,-1319.867917605,-1326.3858535881,-1230.415254637 -gdb_27515,OC1=CC(=O)NC(=N)N1,2.03617,1.87514,0.97617,2.9063,68.69,-0.2252,-0.0132,0.2121,1106.1688,0.103352,-470.083449,-470.075905,-470.074961,-470.1155,29.122,-1452.215840795,-1459.924161351,-1467.628089344,-1355.3202935781 -gdb_27516,OC1=CC(=O)NC(=N)O1,2.1144,1.87902,0.99489,4.3178,64.91,-0.2483,-0.0261,0.2221,1076.3936,0.090382,-489.953095,-489.945696,-489.944752,-489.985209,27.92,-1382.6884711041,-1389.599227721,-1396.710159709,-1292.570021087 -gdb_27517,c1c(=O)[nH]c(=O)oc1O,2.11443,1.88943,0.9978,2.8177,59.71,-0.2621,-0.0343,0.2278,1055.7916,0.078546,-509.860101,-509.852985,-509.85204,-509.891937,26.588,-1336.6048376531,-1342.804626573,-1349.321935047,-1253.0495042671 -gdb_27518,OC1=NC(=N)NC(=O)O1,2.09837,2.01977,1.02916,2.1594,60.42,-0.2661,-0.0303,0.2358,1034.1309,0.079609,-506.025518,-506.01848,-506.017536,-506.057412,26.149,-1279.530384067,-1285.77849118,-1292.296427163,-1195.651256037 -gdb_27519,OC1=NC(=N)OC(=O)O1,2.1496,2.03442,1.04521,2.7967,57.06,-0.2867,-0.0462,0.2404,1009.1763,0.066003,-525.886733,-525.879714,-525.87877,-525.918893,25.434,-1204.7124859971,-1210.083963037,-1216.008903015,-1127.737839494 -gdb_27520,OC1=NC(=O)NC(=N)N1,2.02893,2.01178,1.01016,2.6862,63.8,-0.2571,-0.0209,0.2363,1062.0972,0.092434,-486.155824,-486.148637,-486.147693,-486.187736,27.277,-1349.027633326,-1356.070794342,-1363.18172633,-1258.422236325 -gdb_27521,OC1=NC(=O)NC(=N)O1,2.09877,2.02092,1.02955,3.0468,59.98,-0.2738,-0.0354,0.2385,1033.5498,0.079543,-506.022715,-506.015689,-506.014745,-506.054672,26.063,-1277.77147634,-1284.027113561,-1290.545049544,-1193.931881377 -gdb_27522,OC1=NC(=O)OC(=N)O1,2.14085,2.05546,1.04864,2.3888,56.27,-0.3008,-0.0533,0.2474,1006.3679,0.066368,-525.888126,-525.881169,-525.880225,-525.920349,25.081,-1205.5866060341,-1210.996988632,-1216.92192861,-1128.651492598 -gdb_27523,Cc1cc(c[nH]1)C2CC2,5.2651,0.89365,0.81739,1.7624,88.46,-0.1853,0.0458,0.2312,1466.8237,0.171916,-366.043605,-366.034663,-366.033719,-366.078744,33.501,-1997.0881805851,-2009.2530700591,-2020.514974082,-1863.145757026 -gdb_27524,CC1=CC(=CN1)C1CN1,4.15479,0.98459,0.84904,3.4971,84.9,-0.1946,0.0406,0.2352,1388.1673,0.161114,-382.085817,-382.07719,-382.076245,-382.119588,32.364,-1874.9724191491,-1886.445793705,-1897.114074214,-1746.5489372451 -gdb_27525,CC1=CC(=CN1)C1CO1,5.44763,0.90688,0.82249,2.6718,81.06,-0.1962,0.0398,0.2361,1408.4083,0.148183,-401.967652,-401.959094,-401.95815,-402.001436,31.558,-1813.093756659,-1823.7218765921,-1833.797788605,-1691.4159965051 -gdb_27526,Cc1cc(c[nH]1)N2CC2,4.79254,0.9888,0.85736,2.2186,85.11,-0.1775,0.0497,0.2272,1375.2734,0.160096,-382.07701,-382.068267,-382.067323,-382.110935,32.674,-1869.445947386,-1880.846530898,-1891.515438916,-1741.1191018681 -gdb_27527,Cc1cc(co1)C2CC2,5.06094,0.92512,0.8276,0.6539,83.5,-0.2072,0.0267,0.2339,1429.1253,0.159659,-385.914523,-385.905979,-385.905035,-385.948504,31.909,-1928.359002342,-1939.8850876541,-1950.553995672,-1800.4274874941 -gdb_27528,CC1=CC(=CO1)C1CN1,4.35111,0.98128,0.85435,1.8554,80.65,-0.2115,0.0166,0.2282,1366.2099,0.148626,-401.955554,-401.947236,-401.946292,-401.98903,30.906,-1805.5021527771,-1816.28087487,-1826.356786883,-1683.6311198511 -gdb_27529,CC1=CC(=CO1)C1CO1,5.60131,0.91399,0.83128,2.1691,76.6,-0.2137,0.0168,0.2305,1381.5863,0.135662,-421.836774,-421.828511,-421.827566,-421.870303,30.134,-1743.2375722521,-1753.1622545961,-1762.644543095,-1628.137361436 -gdb_27530,Cc1cc(co1)N2CC2,5.01634,0.98757,0.86359,1.2606,80.89,-0.1953,0.0273,0.2227,1353.3454,0.147827,-401.947608,-401.939259,-401.938315,-401.981064,31.062,-1800.5159662631,-1811.2752355771,-1821.35114759,-1678.6323831571 -gdb_27531,Cc1[nH]cc(n1)C2CC2,5.17853,0.93412,0.8488,3.118,84.06,-0.1987,0.0347,0.2334,1409.0423,0.160464,-382.108212,-382.099479,-382.098534,-382.143293,32.226,-1889.025483204,-1900.432341806,-1911.100622315,-1761.4240380901 -gdb_27532,CC1=NC(=CN1)C1CN1,3.92095,1.08428,0.90951,4.718,80.68,-0.2037,0.0283,0.2319,1298.6888,0.149916,-398.153229,-398.14484,-398.143896,-398.186909,30.944,-1768.669884513,-1779.403425958,-1789.479337971,-1646.566673257 -gdb_27533,CC1=NC(=CN1)C1CO1,5.36024,0.94897,0.85435,3.4588,76.58,-0.2118,0.0282,0.24,1350.9822,0.136703,-418.031366,-418.022996,-418.022052,-418.065217,30.301,-1704.470693741,-1714.327605113,-1723.810521121,-1589.212350657 -gdb_27534,Cc1[nH]cc(n1)N2CC2,4.0157,1.11358,0.94058,3.0389,80.68,-0.2047,0.0345,0.2392,1272.6324,0.148947,-398.144602,-398.136173,-398.135228,-398.178574,31.096,-1763.25636437,-1773.964805455,-1784.040089959,-1641.3363857421 -gdb_27535,Cc1nc(co1)C2CC2,5.08263,0.96117,0.85966,0.9506,79.19,-0.2234,0.0127,0.2361,1373.8678,0.148165,-401.979773,-401.971368,-401.970424,-402.013914,30.774,-1820.699793248,-1831.423922058,-1841.499834071,-1699.246053807 -gdb_27536,CC1=NC(=CO1)C1CN1,4.10576,1.07605,0.91319,2.3782,76.45,-0.2218,0.0029,0.2247,1279.74,0.137424,-418.023683,-418.015573,-418.014629,-418.057034,29.591,-1699.649542094,-1709.6696058061,-1719.152521814,-1584.07744451 -gdb_27537,CC1=NC(=CO1)C1CO1,5.52918,0.95359,0.86174,1.5432,72.15,-0.2325,0.0029,0.2354,1326.8237,0.124217,-437.90136,-437.893263,-437.892319,-437.934863,28.965,-1635.1616971821,-1644.301365767,-1653.19128577,-1526.422545099 -gdb_27538,Cc1nc(co1)N2CC2,4.20387,1.10619,0.94512,1.0028,76.42,-0.2247,0.0095,0.2342,1253.332,0.136526,-418.015273,-418.007144,-418.0062,-418.048787,29.718,-1694.372191404,-1704.380332445,-1713.863248453,-1578.902377787 -gdb_27539,c1c(c[nH]c1N)C2CC2,4.93964,0.92749,0.82358,1.6197,83.64,-0.1804,0.0564,0.2368,1413.7292,0.161198,-382.088191,-382.079452,-382.078507,-382.122291,33.121,-1876.462125515,-1887.865219063,-1898.533499572,-1748.245094072 -gdb_27540,NC1=CC(=CN1)C1CN1,4.24436,0.98724,0.85265,3.5794,80.87,-0.1849,0.0468,0.2317,1350.5726,0.1502,-398.130275,-398.121777,-398.120833,-398.163755,32.138,-1754.266042927,-1764.931185891,-1775.007097904,-1632.037329871 -gdb_27541,NC1=CC(=CN1)C1CO1,5.53923,0.91043,0.82554,2.6074,76.88,-0.1865,0.0453,0.2318,1368.9365,0.137292,-418.011971,-418.003538,-418.002594,-418.045523,31.291,-1692.300156686,-1702.117534991,-1711.600450999,-1576.854188411 -gdb_27542,c1c(c[nH]c1N)N2CC2,4.89133,0.99207,0.86065,1.5332,80.99,-0.1709,0.0562,0.2271,1337.1435,0.149242,-398.12157,-398.112971,-398.112027,-398.155168,32.411,-1748.803577082,-1759.405341637,-1769.48125365,-1626.648910088 -gdb_27543,c1c(coc1N)C2CC2,5.15176,0.93316,0.83337,1.5541,79.93,-0.1818,0.0416,0.2234,1385.2755,0.148732,-401.960897,-401.952502,-401.951558,-401.994449,31.899,-1808.854933364,-1819.585337264,-1829.661249277,-1687.031591122 -gdb_27544,NC1=CC(=CO1)C1CN1,5.28086,0.93524,0.83626,2.643,76.28,-0.1898,0.033,0.2228,1354.0962,0.137619,-418.000163,-417.991915,-417.990971,-418.033721,30.896,-1684.890530414,-1694.823997884,-1704.306913892,-1569.448327193 -gdb_27545,NC1=CC(=CO1)C1CO1,5.69321,0.92197,0.83654,2.5952,73.02,-0.1878,0.03,0.2179,1337.8891,0.124717,-437.883237,-437.875119,-437.874175,-437.916369,30.14,-1623.7893515751,-1632.915842471,-1641.805762474,-1514.817393653 -gdb_27546,c1c(coc1N)N2CC2,5.11888,0.99653,0.87003,0.8381,77.29,-0.1772,0.0447,0.2219,1310.2605,0.136907,-417.994441,-417.986245,-417.985301,-418.027466,31.068,-1681.299923916,-1691.266021854,-1700.748937862,-1565.523258398 -gdb_27547,c1c(nc(o1)N)C2CC2,5.14624,0.97461,0.86806,1.4746,75.5,-0.2014,0.0321,0.2335,1327.7976,0.137716,-418.030981,-418.022973,-418.022029,-418.063981,30.528,-1704.229102776,-1714.313172406,-1723.796088414,-1588.436749533 -gdb_27548,NC1=NC(=CO1)C1CN1,4.21823,1.08685,0.92194,2.8866,72.84,-0.206,0.0227,0.2287,1237.7592,0.12685,-434.075346,-434.067584,-434.06664,-434.107891,29.431,-1583.464368217,-1592.813624808,-1601.703544811,-1473.763872346 -gdb_27549,NC1=NC(=CO1)C1CO1,5.62154,0.96487,0.86893,2.8437,68.43,-0.2086,0.0204,0.2289,1281.9586,0.113644,-453.952666,-453.944914,-453.943969,-453.985379,28.785,-1518.752502592,-1527.219481529,-1535.515778018,-1415.894992366 -gdb_27550,c1c(nc(o1)N)N2CC2,4.31259,1.11816,0.95448,2.147,72.86,-0.2027,0.0315,0.2342,1211.5306,0.125968,-434.066804,-434.059033,-434.058088,-434.099458,29.543,-1578.104186339,-1587.447795349,-1596.337087843,-1468.472088949 -gdb_27551,c1c(c[nH]c1O)C2CC2,4.99433,0.92966,0.82403,1.0249,79.02,-0.1795,0.0626,0.2421,1383.6402,0.148558,-401.967021,-401.958509,-401.957565,-402.000643,32.457,-1812.69779848,-1823.3547838271,-1833.43069584,-1690.918381868 -gdb_27552,OC1=CC(=CN1)C1CN1,4.31412,0.98747,0.85313,2.7819,76.25,-0.1859,0.0514,0.2373,1322.5766,0.13753,-418.008903,-418.000622,-417.999678,-418.042006,31.453,-1690.374959074,-1700.287718747,-1709.770634755,-1574.6472392581 -gdb_27553,OC1=CC(=CN1)C1CO1,5.59247,0.91292,0.82629,2.4497,72.26,-0.1853,0.0484,0.2338,1338.0513,0.124641,-437.890532,-437.882327,-437.881383,-437.92365,30.623,-1628.3670297301,-1637.438927343,-1646.328847346,-1519.386286682 -gdb_27554,c1c(c[nH]c1O)N2CC2,4.97913,0.99158,0.86103,1.3891,76.27,-0.1718,0.0662,0.238,1308.6856,0.136553,-418.000352,-417.99194,-417.990996,-418.033564,31.779,-1685.0091296151,-1694.839685609,-1704.322601617,-1569.34980828 -gdb_27555,c1c(nc([nH]1)O)C2CC2,5.00325,0.97212,0.86037,1.8693,74.89,-0.1968,0.0515,0.2483,1325.2922,0.137734,-418.038465,-418.030435,-418.02949,-418.071792,30.663,-1708.925380132,-1718.995644564,-1728.477933063,-1593.338222332 -gdb_27556,OC1=NC(=CN1)C1CN1,4.07596,1.09051,0.91691,3.4246,72.27,-0.2,0.0415,0.2415,1234.6301,0.126985,-434.083173,-434.075427,-434.074483,-434.115723,29.489,-1588.37588116,-1597.735177895,-1606.625097898,-1478.678522834 -gdb_27557,OC1=NC(=CN1)C1CO1,5.49423,0.95941,0.86123,2.3019,67.96,-0.2044,0.0374,0.2417,1279.9319,0.11384,-453.961317,-453.95361,-453.952666,-453.993996,28.803,-1524.181082951,-1532.676299793,-1540.973223791,-1421.302237419 -gdb_27558,c1c(nc([nH]1)O)N2CC2,4.16442,1.12214,0.94913,1.8183,72.25,-0.198,0.0521,0.2501,1208.0769,0.126062,-434.074577,-434.066811,-434.065867,-434.107253,29.647,-1582.981813796,-1592.328560351,-1601.218480354,-1473.3635216041 -gdb_27559,c1c(nc(o1)O)C2CC2,5.23635,0.97219,0.8677,2.4628,70.84,-0.218,0.0238,0.2418,1303.8736,0.125142,-437.905377,-437.897584,-437.89664,-437.938473,29.28,-1637.682400835,-1647.012832156,-1655.902752159,-1528.687852589 -gdb_27560,c1c(nc(o1)O)N2CC2,4.3965,1.11458,0.95505,1.5637,68.45,-0.2191,0.0236,0.2427,1189.4895,0.113519,-453.941398,-453.933898,-453.932954,-453.973877,28.214,-1511.68173118,-1520.306842385,-1528.603766383,-1408.6773838481 -gdb_27561,Cc1cccc(c1)C#C,3.30588,1.1938,0.88187,0.9385,94.3,-0.2282,-0.0273,0.2009,1289.7632,0.136307,-347.601373,-347.593014,-347.59207,-347.634979,31.55,-1868.8730316691,-1878.7387281671,-1888.221644175,-1754.33318639 -gdb_27562,Cc1cccc(c1)C#N,3.30913,1.19844,0.88462,4.8673,87.05,-0.2602,-0.0496,0.2106,1260.2907,0.126229,-363.707599,-363.699635,-363.698691,-363.741077,29.296,-1786.9266313591,-1796.1510136591,-1805.040933662,-1678.6838388951 -gdb_27563,Cc1cc(ccn1)C#C,3.54371,1.18701,0.89408,1.4865,89.47,-0.2536,-0.0483,0.2053,1258.0679,0.124678,-363.650651,-363.642487,-363.641543,-363.68383,30.444,-1751.191248827,-1760.2901293271,-1769.18004933,-1642.7608311721 -gdb_27564,Cc1cc(ccn1)C#N,3.54289,1.1917,0.89668,2.6089,82.44,-0.2732,-0.0714,0.2018,1229.0881,0.114421,-379.754415,-379.746618,-379.745674,-379.787442,28.316,-1667.6999213591,-1676.1399174091,-1684.436841407,-1565.5514963031 -gdb_27565,Cc1cc(cnc1)C#C,3.42948,1.19919,0.89342,2.2338,89.72,-0.2406,-0.04,0.2005,1260.3583,0.124761,-363.64864,-363.640422,-363.639477,-363.68215,30.435,-1749.929328228,-1758.9943232421,-1767.883615736,-1641.706616052 -gdb_27566,Cc1cc(cnc1)C#N,3.42461,1.20483,0.89622,4.3494,82.55,-0.2734,-0.0628,0.2105,1231.1518,0.11454,-379.753193,-379.745331,-379.744387,-379.786767,28.271,-1666.933105361,-1675.3323133261,-1683.629237324,-1565.1279277281 -gdb_27567,Cc1ccnc(c1)C#C,3.42726,1.2133,0.90108,2.7553,89.81,-0.241,-0.0403,0.2007,1253.4584,0.124609,-363.647625,-363.639422,-363.638477,-363.681148,30.42,-1749.292406593,-1758.3668142421,-1767.256106736,-1641.0778520341 -gdb_27568,Cc1ccnc(c1)C#N,3.42172,1.21946,0.90409,6.11,82.39,-0.2766,-0.0611,0.2155,1224.4746,0.114388,-379.752203,-379.744374,-379.743429,-379.785566,28.281,-1666.311871451,-1674.7317872131,-1683.028083702,-1564.3742894191 -gdb_27569,Cc1cc(ncn1)C#C,3.68819,1.20705,0.91455,2.4707,84.74,-0.2553,-0.0607,0.1946,1221.4387,0.112901,-379.700354,-379.692304,-379.69136,-379.733535,29.408,-1633.77615731,-1642.057393583,-1650.354317581,-1531.7243686401 -gdb_27570,Cc1cc(ncn1)C#N,3.68835,1.21115,0.91691,4.2257,77.59,-0.2766,-0.0847,0.1918,1193.5656,0.102486,-395.802298,-395.79458,-395.793636,-395.835453,27.393,-1549.142763462,-1556.7431524701,-1564.447080463,-1453.452033525 -gdb_27571,Cc1cccc(n1)C#C,3.27186,1.26842,0.91924,1.9149,89.94,-0.2387,-0.0398,0.1988,1233.9421,0.124485,-363.649321,-363.641129,-363.640185,-363.682718,30.512,-1750.356661857,-1759.437972105,-1768.327892108,-1642.063041164 -gdb_27572,Cc1cccc(n1)C#N,3.26933,1.27437,0.92216,5.6038,82.67,-0.2711,-0.0626,0.2085,1205.4898,0.114241,-379.75398,-379.746149,-379.745205,-379.78735,28.378,-1667.426954944,-1675.8456156881,-1684.142539686,-1565.493765475 -gdb_27573,Cc1nccc(n1)C#C,3.51108,1.25856,0.93179,1.6204,84.75,-0.2511,-0.0605,0.1906,1203.4526,0.112672,-379.700933,-379.692823,-379.691879,-379.734632,29.502,-1634.1394850211,-1642.383070754,-1650.679994752,-1532.412746013 -gdb_27574,Cc1nccc(n1)C#N,3.51089,1.26308,0.93425,3.5276,77.67,-0.2725,-0.0846,0.1879,1175.8279,0.102286,-395.80292,-395.795166,-395.794222,-395.836373,27.477,-1549.53307406,-1557.110872744,-1564.814800737,-1454.029341805 -gdb_27575,Cc1cncc(n1)C#C,3.38979,1.2714,0.92992,0.5948,86.2,-0.2501,-0.0602,0.1898,1206.5601,0.112627,-379.693626,-379.685563,-379.684619,-379.726779,29.552,-1629.554276758,-1637.827355414,-1646.124279412,-1527.484917836 -gdb_27576,Cc1cncc(n1)C#N,3.38424,1.27717,0.93259,4.3541,78.9,-0.2723,-0.0835,0.1888,1178.7262,0.102277,-395.796249,-395.788527,-395.787582,-395.829357,27.489,-1545.346961521,-1552.944840493,-1560.648140977,-1449.626738661 -gdb_27577,Cc1ccnc(n1)C#C,3.38967,1.29086,0.94027,2.3026,84.93,-0.2506,-0.049,0.2016,1197.6896,0.112652,-379.698497,-379.690414,-379.68947,-379.731897,29.505,-1632.610873097,-1640.871401573,-1649.168325571,-1530.696508898 -gdb_27578,Cc1ccnc(n1)C#N,3.38961,1.29615,0.94307,6.3982,77.71,-0.2757,-0.0731,0.2027,1170.1904,0.102356,-395.801368,-395.793662,-395.792717,-395.834506,27.431,-1548.559180092,-1556.167099208,-1563.870399692,-1452.857782502 -gdb_27579,Cc1ncnc(n1)C#C,3.64952,1.28096,0.95373,0.6768,79.58,-0.2693,-0.0721,0.1973,1167.2818,0.100936,-395.753215,-395.745194,-395.74425,-395.787065,28.484,-1518.342739215,-1525.7529929961,-1533.456920989,-1423.088128033 -gdb_27580,Cc1ncnc(n1)C#N,3.65045,1.28495,0.956,4.1861,72.51,-0.2935,-0.0973,0.1962,1140.6929,0.090442,-411.853148,-411.845463,-411.844519,-411.887012,26.529,-1432.447424768,-1439.17934132,-1446.290273308,-1343.578972679 -gdb_27581,C#Cc1cccc(c1)N,3.3803,1.20477,0.88892,2.0613,91.67,-0.2057,-0.022,0.1837,1250.6023,0.125737,-363.652226,-363.644316,-363.643372,-363.684277,31.419,-1752.179575502,-1761.4378432881,-1770.327763291,-1643.041327695 -gdb_27582,c1cc(cc(c1)N)C#N,3.38108,1.21066,0.8921,5.605,84.66,-0.2236,-0.0434,0.1802,1220.656,0.115629,-379.758979,-379.751463,-379.750519,-379.790834,29.213,-1670.563872435,-1679.1801985141,-1687.477122512,-1567.6800068311 -gdb_27583,C#Cc1ccnc(c1)N,3.64513,1.19914,0.90288,1.7344,86.97,-0.2174,-0.04,0.1774,1217.2956,0.114275,-379.70839,-379.700682,-379.699737,-379.74034,30.215,-1638.818819634,-1647.314663985,-1655.610960474,-1535.994567385 -gdb_27584,c1cnc(cc1C#N)N,3.64157,1.20518,0.90597,3.7781,80.2,-0.2346,-0.0622,0.1724,1187.7116,0.103968,-395.81302,-395.805659,-395.804715,-395.844805,28.163,-1555.87091496,-1563.695324681,-1571.399252674,-1459.320497693 -gdb_27585,C#Cc1cc(cnc1)N,3.51393,1.20954,0.90051,3.1723,87.52,-0.217,-0.0363,0.1807,1221.4211,0.114077,-379.699011,-379.691223,-379.690279,-379.73103,30.348,-1632.933412723,-1641.379056354,-1649.675980352,-1530.152458595 -gdb_27586,c1c(cncc1N)C#N,3.51203,1.21561,0.90365,5.4961,80.57,-0.2361,-0.0583,0.1778,1191.8372,0.103852,-395.804149,-395.796733,-395.795789,-395.835984,28.23,-1550.304282621,-1558.0941793471,-1565.79810734,-1453.785240804 -gdb_27587,c1cnc(cc1N)C#N,3.51043,1.23167,0.9122,7.3199,79.91,-0.2476,-0.0519,0.1956,1184.1799,0.103854,-395.80706,-395.799669,-395.798725,-395.838847,28.259,-1552.13096132,-1559.936545771,-1567.640473764,-1455.581799071 -gdb_27588,C#Cc1cc(ncn1)N,3.79916,1.22094,0.92432,3.6548,82.01,-0.2408,-0.0473,0.1935,1179.6979,0.102557,-395.761632,-395.753993,-395.753049,-395.7936,29.265,-1523.624482468,-1531.274444687,-1538.97837268,-1427.188899348 -gdb_27589,c1c(ncnc1N)C#N,3.79505,1.22697,0.92736,5.9367,75.09,-0.2592,-0.0699,0.1894,1150.8922,0.092044,-411.86502,-411.857622,-411.856678,-411.896943,27.382,-1439.897211616,-1446.809223251,-1453.920155239,-1349.810764558 -gdb_27590,C#Cc1cccc(n1)N,3.36661,1.28029,0.92817,2.2083,87.74,-0.2131,-0.0347,0.1784,1194.3781,0.114136,-379.707242,-379.69954,-379.698596,-379.739172,30.259,-1638.098439302,-1646.598048707,-1654.894972705,-1535.261636873 -gdb_27591,c1cc(nc(c1)N)C#N,3.36824,1.28639,0.93138,6.1832,80.58,-0.2341,-0.0564,0.1776,1165.585,0.103875,-395.812654,-395.805308,-395.804364,-395.844406,28.184,-1555.641246666,-1563.4750690221,-1571.178997015,-1459.070121602 -gdb_27592,C#Cc1ccnc(n1)N,3.62527,1.27397,0.94299,0.5907,82.34,-0.2286,-0.0519,0.1767,1161.4859,0.102515,-395.764583,-395.75695,-395.756006,-395.79655,29.271,-1525.476261527,-1533.1299888001,-1540.833916793,-1429.040050898 -gdb_27593,c1cnc(nc1C#N)N,3.62493,1.27947,0.94582,4.1605,75.46,-0.248,-0.0746,0.1734,1133.3661,0.091983,-411.8678,-411.860402,-411.859458,-411.899743,27.385,-1441.641686636,-1448.5536982711,-1455.664630259,-1351.567789758 -gdb_27594,C#Cc1cncc(n1)N,3.4836,1.28524,0.9394,2.0878,84.26,-0.2243,-0.053,0.1713,1166.5159,0.102186,-395.75134,-395.743723,-395.742779,-395.783269,29.36,-1517.16615984,-1524.829927257,-1532.53385525,-1420.706103869 -gdb_27595,c1c(nc(cn1)N)C#N,3.4831,1.29117,0.94239,5.5379,77.06,-0.2463,-0.0751,0.1712,1138.2816,0.091784,-411.854942,-411.847642,-411.846698,-411.886727,27.395,-1433.573175914,-1440.546683431,-1447.657615419,-1343.400132614 -gdb_27596,C#Cc1nccc(n1)N,3.49109,1.30511,0.95033,3.6207,82.41,-0.2365,-0.0415,0.195,1157.0978,0.102374,-395.759849,-395.752217,-395.751273,-395.791787,29.328,-1522.505633921,-1530.159988703,-1537.863916696,-1426.051225531 -gdb_27597,c1cnc(nc1N)C#N,3.49241,1.31127,0.95351,7.538,75.32,-0.258,-0.0638,0.1942,1129.0908,0.091935,-411.863912,-411.85654,-411.855595,-411.895775,27.412,-1439.201931644,-1446.130258513,-1453.240562992,-1349.077834046 -gdb_27598,C#Cc1ncnc(n1)N,3.77172,1.29872,0.96607,2.4318,76.8,-0.2564,-0.0588,0.1975,1124.4129,0.090541,-411.821118,-411.813233,-411.812289,-411.853968,28.417,-1412.348311498,-1418.95472625,-1426.065658238,-1322.843565283 -gdb_27599,c1nc(nc(n1)N)C#N,3.76854,1.30394,0.96874,5.66,69.95,-0.2778,-0.0833,0.1946,1097.4178,0.080412,-427.922255,-427.914965,-427.914021,-427.954205,26.277,-1327.208517887,-1333.299120241,-1339.817056224,-1243.516387539 -gdb_27600,C#Cc1cccc(c1)O,3.4167,1.20206,0.88922,0.8274,86.52,-0.2228,-0.0292,0.1936,1227.4571,0.113364,-383.530312,-383.522691,-383.521747,-383.562198,30.05,-1687.948381771,-1696.499446914,-1704.796370912,-1585.444159112 -gdb_27601,c1cc(cc(c1)O)C#N,3.41854,1.20742,0.89227,3.6732,79.53,-0.2455,-0.0515,0.1941,1197.87,0.103272,-399.636129,-399.628911,-399.627966,-399.667819,27.788,-1605.74533028,-1613.6601012971,-1621.363401781,-1509.4954898241 -gdb_27602,C#Cc1ccnc(c1)O,3.69779,1.19897,0.9054,0.9106,81.82,-0.2406,-0.0489,0.1917,1193.6543,0.102294,-399.590205,-399.582899,-399.581954,-399.621929,28.417,-1576.9276069641,-1584.787157189,-1592.490457673,-1480.6991018141 -gdb_27603,c1cnc(cc1C#N)O,3.69344,1.20451,0.9083,3.4085,74.99,-0.2603,-0.0723,0.188,1164.6574,0.092016,-415.693583,-415.686648,-415.685703,-415.725125,26.29,-1493.1940610221,-1500.397236833,-1507.507541312,-1403.228723201 -gdb_27604,C#Cc1cc(cnc1)O,3.54775,1.20722,0.90073,3.0858,82.41,-0.2341,-0.0442,0.19,1198.6261,0.101698,-399.57562,-399.568123,-399.567179,-399.607474,28.966,-1567.7753881991,-1575.515084205,-1583.219012198,-1471.6284592191 -gdb_27605,c1c(cncc1O)C#N,3.54662,1.21274,0.90372,3.7629,75.46,-0.2591,-0.0671,0.192,1169.4689,0.091496,-415.679743,-415.672628,-415.671683,-415.711412,26.784,-1484.509336462,-1491.599560653,-1498.709865132,-1394.6236922841 -gdb_27606,C#Cc1cc(ccn1)O,3.54337,1.22317,0.90929,2.7106,81.9,-0.2442,-0.0392,0.2049,1190.6938,0.101859,-399.578036,-399.570626,-399.569682,-399.609825,28.743,-1569.291449943,-1577.0857392321,-1584.789667225,-1473.1037328781 -gdb_27607,c1cnc(cc1O)C#N,3.54768,1.228,0.91223,5.2174,74.9,-0.275,-0.0625,0.2125,1162.085,0.091621,-415.682246,-415.675214,-415.67427,-415.713845,26.6,-1486.0799914891,-1493.222298927,-1500.333230915,-1396.150421681 -gdb_27608,C#Cc1cc(ncn1)O,3.85186,1.22036,0.92674,1.3533,77.04,-0.2642,-0.0586,0.2056,1156.784,0.090686,-415.64136,-415.634208,-415.633263,-415.673042,27.233,-1460.4236585151,-1467.4906648731,-1474.600969352,-1370.5461719541 -gdb_27609,c1c(ncnc1O)C#N,3.84904,1.22544,0.92951,4.4924,70.09,-0.2896,-0.0829,0.2067,1128.7794,0.080296,-431.743024,-431.736228,-431.735283,-431.774523,25.195,-1375.614562147,-1382.015781456,-1388.53308993,-1291.999615406 -gdb_27610,C#Cc1cccc(n1)O,3.39839,1.28108,0.93036,1.0834,82.62,-0.2315,-0.0445,0.187,1170.5474,0.102175,-399.589396,-399.582098,-399.581154,-399.621101,28.446,-1576.419952183,-1584.28452248,-1591.988450473,-1480.179524362 -gdb_27611,c1cc(nc(c1)O)C#N,3.40012,1.28635,0.93327,4.3403,75.46,-0.2583,-0.0673,0.1909,1142.4131,0.091928,-415.693467,-415.686543,-415.685599,-415.724985,26.313,-1493.121269978,-1500.331348388,-1507.442280376,-1403.140871941 -gdb_27612,C#Cc1ccnc(n1)O,3.62528,1.2798,0.94588,2.6036,77.03,-0.2555,-0.0649,0.1906,1138.1526,0.090693,-415.641266,-415.634131,-415.633187,-415.672948,27.183,-1460.364672669,-1467.44234668,-1474.553278668,-1370.4871861081 -gdb_27613,c1cnc(nc1C#N)O,3.62551,1.2842,0.9483,2.0504,70.19,-0.281,-0.0891,0.1919,1110.947,0.080282,-431.742584,-431.7358,-431.734856,-431.774084,25.165,-1375.3384581871,-1381.747207604,-1388.265143587,-1291.7241389551 -gdb_27614,C#Cc1cncc(n1)O,3.51061,1.28652,0.9415,1.3669,79.14,-0.2435,-0.0638,0.1797,1143.1546,0.090211,-415.631769,-415.624571,-415.623627,-415.663463,27.51,-1454.405219696,-1461.4433606401,-1468.554292628,-1364.535263243 -gdb_27615,c1c(nc(cn1)O)C#N,3.511,1.29156,0.94422,3.2333,71.92,-0.2719,-0.0872,0.1847,1115.58,0.079867,-431.733851,-431.72701,-431.726066,-431.765366,25.444,-1369.85842209,-1376.2314034941,-1382.749339477,-1286.253515493 -gdb_27616,C#Cc1nccc(n1)O,3.52152,1.3056,0.95247,1.2313,77.46,-0.2556,-0.0538,0.2018,1133.9259,0.090521,-415.639896,-415.632746,-415.631802,-415.671558,27.291,-1459.504985339,-1466.573246715,-1473.684178703,-1369.614948598 -gdb_27617,c1cnc(nc1O)C#N,3.52508,1.31038,0.95528,5.1175,70.4,-0.2867,-0.0778,0.2088,1106.7588,0.08019,-431.74211,-431.735326,-431.734382,-431.773572,25.228,-1375.041018921,-1381.449768338,-1387.967704321,-1291.402854347 -gdb_27618,C#Cc1ncnc(n1)O,3.76916,1.30396,0.9688,1.9261,71.76,-0.2819,-0.0748,0.2072,1101.9328,0.079102,-431.695035,-431.688033,-431.687089,-431.726689,26.039,-1345.501032746,-1351.772985201,-1358.290921184,-1261.9833499 -gdb_27619,c1nc(nc(n1)O)C#N,3.77025,1.30812,0.97116,2.8155,64.96,-0.3041,-0.1002,0.2038,1075.6112,0.068617,-447.794328,-447.787673,-447.786729,-447.825786,24.085,-1259.204112539,-1264.804630364,-1270.729570342,-1181.940811896 -gdb_27620,Cc1c(cc([nH]1)N)C#C,3.01429,1.21914,0.87554,2.6927,87.44,-0.1822,0.0225,0.2047,1291.0088,0.135583,-380.884348,-380.874992,-380.874047,-380.918193,34.735,-1748.891428342,-1758.1302433491,-1767.612531848,-1633.885343876 -gdb_27621,Cc1c(cc([nH]1)N)C#N,3.0282,1.22546,0.87975,6.4194,80.96,-0.2035,0.0021,0.2055,1260.7083,0.12576,-396.993602,-396.984741,-396.983797,-397.027153,32.249,-1668.845125284,-1677.505376993,-1686.395296996,-1560.0319271391 -gdb_27622,Cc1c(cc(o1)N)C#C,3.08348,1.23918,0.88981,1.9013,83.51,-0.1846,0.0061,0.1907,1258.8044,0.122998,-400.756912,-400.747883,-400.746938,-400.790363,33.523,-1681.195129913,-1689.7505876191,-1698.639880113,-1572.6793710341 -gdb_27623,Cc1c(cc(o1)N)C#N,3.09936,1.24498,0.89407,5.3775,77.3,-0.2053,-0.0156,0.1896,1228.8652,0.112954,-416.864278,-416.855675,-416.85473,-416.897521,31.217,-1599.9640898631,-1607.8976861501,-1616.1939826391,-1497.695183079 -gdb_27624,Cc1c(cc([nH]1)O)C#C,3.03087,1.22478,0.87706,2.04,82.67,-0.1818,0.0205,0.2024,1262.7769,0.123006,-400.762715,-400.753608,-400.752664,-400.796132,33.996,-1684.8365646401,-1693.343076644,-1702.232996647,-1576.2994704551 -gdb_27625,Cc1c(cc([nH]1)O)C#N,3.04805,1.23037,0.88137,5.7252,76.28,-0.205,-0.0006,0.2044,1232.7335,0.113184,-416.871611,-416.863002,-416.862058,-416.904792,31.448,-1604.56561336,-1612.4954445931,-1620.792368591,-1502.257801018 -gdb_27626,Cc1c(nc([nH]1)N)C#N,2.9472,1.29998,0.90871,7.6763,76.78,-0.2145,-0.0075,0.207,1213.9866,0.114432,-413.056769,-413.048276,-413.047332,-413.089783,31.022,-1559.878814943,-1567.880809711,-1576.177733709,-1457.106018432 -gdb_27627,Cc1c(nc(o1)N)C#C,2.98824,1.31183,0.91763,2.5142,78.84,-0.2015,-0.0024,0.199,1214.2696,0.111956,-416.823702,-416.81507,-416.814125,-416.856703,32.094,-1574.502284679,-1582.417683205,-1590.713979694,-1472.081520717 -gdb_27628,Cc1c(nc(o1)N)C#N,3.00841,1.31713,0.92204,6.0965,72.65,-0.2262,-0.0251,0.2011,1185.1754,0.10176,-432.929305,-432.921068,-432.920123,-432.962111,29.914,-1492.164946262,-1499.43903059,-1507.142331074,-1395.999192012 -gdb_27629,Cc1c(nc([nH]1)O)C#C,2.94199,1.29989,0.90665,2.9925,78.22,-0.1972,0.0095,0.2067,1216.5408,0.112244,-416.830548,-416.821977,-416.821032,-416.863464,32.094,-1578.7982112931,-1586.751887868,-1595.048184357,-1476.324109066 -gdb_27630,Cc1c(nc([nH]1)O)C#N,2.96382,1.30451,0.91098,6.3711,71.87,-0.225,-0.0128,0.2122,1187.6197,0.102215,-432.93748,-432.929354,-432.928409,-432.970194,29.706,-1497.294832337,-1504.638570164,-1512.341870648,-1401.071347259 -gdb_27631,Cc1c(nc(o1)O)C#C,2.99106,1.31711,0.91968,0.7947,73.86,-0.2153,-0.0099,0.2054,1189.7855,0.099821,-436.700931,-436.692665,-436.691721,-436.733702,30.533,-1509.7333157351,-1516.989829811,-1524.693757804,-1413.905788836 -gdb_27632,Cc1cc(c([nH]1)C)C#C,2.98552,1.21094,0.87087,2.9961,91.56,-0.1903,0.0207,0.2111,1328.0318,0.146461,-364.839971,-364.830469,-364.829525,-364.874097,35.021,-1869.6486327931,-1879.6850117391,-1889.760923752,-1748.4415043891 -gdb_27633,Cc1cc(c(o1)C)C#C,3.05558,1.22424,0.88365,0.8192,86.95,-0.2054,0.0009,0.2062,1298.4747,0.133857,-384.710992,-384.701789,-384.700845,-384.744866,33.63,-1800.984087977,-1810.3195393701,-1819.802455378,-1686.3563914381 -gdb_27634,Cc1cc(c([nH]1)N)C#C,3.13452,1.20679,0.87804,2.8365,88.27,-0.1758,0.0291,0.2049,1296.1773,0.135679,-380.886225,-380.876929,-380.875984,-380.919845,34.767,-1750.0692627351,-1759.3457282821,-1768.828016781,-1634.9219887441 -gdb_27635,Cc1cc(c(o1)N)C#C,3.22732,1.21973,0.89102,1.5803,84.3,-0.181,0.0188,0.1998,1266.8761,0.123085,-400.759626,-400.750642,-400.749697,-400.792977,33.527,-1682.8981893391,-1691.4818849501,-1700.371177444,-1574.3196795601 -gdb_27636,Cc1cc(c([nH]1)O)C#C,3.24573,1.20242,0.8822,1.869,83.67,-0.1812,0.0311,0.2122,1273.1402,0.123222,-400.76561,-400.756603,-400.755659,-400.798966,33.743,-1686.6532031951,-1695.2224660991,-1704.112386102,-1578.0778309611 -gdb_27637,Cc1cc(c([nH]1)C)C#N,2.99793,1.21623,0.87466,6.5879,84.83,-0.2156,0.0003,0.2159,1298.266,0.136605,-380.94911,-380.940076,-380.939132,-380.983035,32.524,-1789.5301662001,-1798.971039105,-1808.453955113,-1674.574282454 -gdb_27638,Cc1cc(c(o1)C)C#N,3.06954,1.22945,0.88754,4.5675,80.55,-0.2313,-0.0209,0.2105,1268.8403,0.123859,-400.817969,-400.809201,-400.808257,-400.851628,31.278,-1719.508946926,-1728.228184481,-1737.118104484,-1611.1237099191 -gdb_27639,Cc1cc(c([nH]1)N)C#N,3.14366,1.21366,0.88212,6.2921,81.62,-0.1973,0.0108,0.2081,1266.0436,0.125806,-396.995712,-396.986904,-396.98596,-397.029082,32.318,-1670.1691692741,-1678.86267896,-1687.752598963,-1561.2423920001 -gdb_27640,Cc1cc(c(o1)N)C#N,3.23073,1.22693,0.8949,4.8051,77.81,-0.2042,-0.0001,0.2041,1237.0875,0.113126,-416.867904,-416.859389,-416.858444,-416.900993,31.183,-1602.2394374971,-1610.2282545761,-1618.5245510651,-1499.8738943271 -gdb_27641,Cc1cc(c([nH]1)O)C#N,3.22148,1.21201,0.88554,5.4437,76.95,-0.2061,0.0104,0.2166,1244.2146,0.113442,-416.87399,-416.8655,-416.864556,-416.907088,31.15,-1606.058457271,-1614.0629620751,-1622.359886073,-1503.698561682 -gdb_27642,Cc1c(nc([nH]1)C)C#C,2.90511,1.2779,0.89745,4.3001,86.93,-0.2022,0.0117,0.2139,1282.6677,0.13503,-380.900236,-380.890987,-380.890043,-380.934204,33.7,-1758.861291334,-1768.1672498041,-1777.650165812,-1643.9323904751 -gdb_27643,Cc1c(nc(o1)C)C#C,2.96129,1.29115,0.90931,2.1235,82.4,-0.2192,-0.0092,0.2101,1255.2102,0.122423,-400.772641,-400.763638,-400.762693,-400.806439,32.398,-1691.0652189741,-1699.6369919141,-1708.526284408,-1582.767205718 -gdb_27644,Cc1[nH]c(c(n1)C#C)N,3.03791,1.27399,0.9046,4.3465,83.9,-0.1878,0.021,0.2088,1250.9831,0.124216,-396.946,-396.936958,-396.936013,-396.9795,33.452,-1638.9744418661,-1647.5211144461,-1656.41040694,-1530.129240762 -gdb_27645,Cc1nc(c(o1)N)C#C,3.11254,1.2868,0.91659,3.0933,80.08,-0.1944,0.0089,0.2032,1223.8018,0.111536,-416.820548,-416.811743,-416.810798,-416.853858,32.354,-1572.523121293,-1580.329960762,-1588.626257251,-1470.2962576121 -gdb_27646,Cc1[nH]c(c(n1)C#C)O,3.12319,1.27031,0.90814,3.2874,79.41,-0.1943,0.0222,0.2165,1228.7203,0.111777,-416.824379,-416.815634,-416.81469,-416.857604,32.386,-1574.9271082721,-1582.7715982811,-1591.068522279,-1472.646906326 -gdb_27647,Cc1c(nc([nH]1)C)C#N,2.92176,1.28272,0.90142,7.6143,80.29,-0.2324,-0.01,0.2224,1253.7885,0.125023,-397.007556,-396.99874,-396.997796,-397.041352,31.319,-1677.60138587,-1686.289875484,-1695.179795487,-1568.94192743 -gdb_27648,Cc1c(nc(o1)C)C#N,2.97657,1.29608,0.9132,5.4269,76.08,-0.2507,-0.0319,0.2188,1226.6232,0.112266,-416.877712,-416.869113,-416.868169,-416.911325,30.15,-1608.394045769,-1616.3301520921,-1624.62707609,-1506.357317315 -gdb_27649,Cc1[nH]c(c(n1)C#N)N,3.05175,1.2806,0.90883,7.5317,77.37,-0.2127,0.0018,0.2145,1221.7303,0.114219,-413.053853,-413.045276,-413.044332,-413.087105,31.1,-1558.048998699,-1565.998282711,-1574.295206709,-1455.42554933 -gdb_27650,Cc1nc(c(o1)N)C#N,3.11943,1.294,0.92057,6.0077,73.69,-0.2207,-0.0102,0.2104,1194.8868,0.101432,-432.927168,-432.9188,-432.917855,-432.96024,30.12,-1490.823959529,-1498.015840178,-1505.719140662,-1394.825122673 -gdb_27651,C#Cc1cc([nH]c1N)O,3.17183,1.22069,0.88375,1.7229,79.01,-0.1699,0.0265,0.1964,1231.7971,0.112136,-416.808079,-416.799094,-416.798149,-416.841225,33.777,-1564.6987115721,-1572.3925994211,-1580.68889591,-1462.368936415 -gdb_27652,c1c(c([nH]c1O)N)C#N,3.18641,1.22765,0.88825,5.327,72.74,-0.1905,0.0076,0.1981,1201.547,0.102298,-432.917334,-432.90887,-432.907926,-432.950192,31.261,-1484.653036023,-1491.784675808,-1499.488603801,-1388.519912241 -gdb_27653,C#Cc1c([nH]c(n1)O)N,3.06796,1.29602,0.91342,3.0083,74.82,-0.1845,0.0167,0.2012,1185.6588,0.101358,-432.875703,-432.867273,-432.866329,-432.908345,31.872,-1458.529208844,-1465.682183935,-1473.386111928,-1362.260543118 -gdb_27654,C(#N)c1c([nH]c(n1)O)N,3.09095,1.30215,0.91813,6.228,68.62,-0.2084,-0.0029,0.2054,1156.2404,0.091343,-448.983202,-448.975242,-448.974297,-449.015601,29.5,-1377.381627491,-1383.940351559,-1391.050656038,-1287.337851045 -gdb_27655,C#Cc1c(oc(n1)O)N,3.14046,1.31189,0.92664,1.8916,70.94,-0.1926,0.0056,0.1982,1159.0411,0.08886,-452.74723,-452.739085,-452.738141,-452.779712,30.518,-1390.182183582,-1396.625445994,-1403.736377982,-1300.550680549 -gdb_27656,C(#N)c1c(oc(n1)O)N,3.15477,1.31887,0.93099,4.6426,64.89,-0.2172,-0.0142,0.203,1130.1222,0.078724,-468.853316,-468.845604,-468.84466,-468.88557,28.291,-1308.147932012,-1313.973725568,-1320.491661551,-1224.750730894 -gdb_27657,C#Cc1cc([nH]c1N)N,3.16614,1.21348,0.88244,2.074,83.83,-0.1716,0.0308,0.2024,1259.9808,0.124774,-396.930292,-396.921094,-396.92015,-396.963819,34.477,-1629.117530494,-1637.56631167,-1646.456231673,-1520.289272133 -gdb_27658,C#Cc1cc(oc1N)N,3.25439,1.22564,0.89554,2.5268,80.01,-0.1821,0.0184,0.2006,1232.1975,0.112071,-416.804258,-416.795409,-416.794465,-416.837446,33.257,-1562.3009996831,-1570.0802287561,-1578.377152754,-1459.9975799041 -gdb_27659,C#Cc1cc([nH]c1O)N,3.28148,1.20821,0.88657,1.5118,79.19,-0.1775,0.0314,0.2089,1237.3152,0.11227,-416.809429,-416.800484,-416.79954,-416.842849,33.445,-1565.5458487221,-1573.2648369311,-1581.561760929,-1463.388011031 -gdb_27660,C#Cc1cc(oc1O)N,3.1778,1.23774,0.89509,3.0933,75.28,-0.1941,0.0152,0.2093,1216.3129,0.099496,-436.678416,-436.669772,-436.668828,-436.711468,32.177,-1495.6049506001,-1502.6242662741,-1510.328194267,-1399.9537537301 -gdb_27661,c1c(c([nH]c1N)N)C#N,3.17459,1.22133,0.88679,5.8528,77.42,-0.1912,0.0122,0.2034,1229.5526,0.114884,-413.039929,-413.031227,-413.030283,-413.07316,32.042,-1549.311563383,-1557.18240877,-1565.479332768,-1446.674936325 -gdb_27662,c1c(c(oc1N)N)C#N,3.25742,1.23299,0.89948,5.5554,73.67,-0.2056,-0.0001,0.2055,1202.603,0.102042,-432.91262,-432.904222,-432.903278,-432.945576,30.962,-1481.694958597,-1488.868013976,-1496.571941969,-1385.623330697 -gdb_27663,c1c(c([nH]c1N)O)C#N,3.25468,1.21955,0.89026,5.2471,72.79,-0.1987,0.0111,0.2098,1207.8219,0.102518,-432.917914,-432.909533,-432.908589,-432.95087,30.879,-1485.016991243,-1492.2007142751,-1499.904642268,-1388.945363343 -gdb_27664,C#Cc1c(oc(n1)N)N,3.1388,1.30602,0.9245,3.4353,75.95,-0.1818,0.0119,0.1938,1183.7471,0.100997,-432.869456,-432.860924,-432.859979,-432.902235,32.005,-1454.609160121,-1461.6981292941,-1469.401429778,-1358.426463128 -gdb_27665,C#Cc1c([nH]c(n1)N)O,3.14738,1.28574,0.91475,3.0873,75.44,-0.1829,0.0234,0.2063,1190.0867,0.101125,-432.87256,-432.864053,-432.863109,-432.905264,32.091,-1456.5569480571,-1463.6616049551,-1471.365532948,-1360.327187889 -gdb_27666,C(#N)c1c([nH]c(n1)N)N,3.07449,1.29693,0.91583,7.2778,73.53,-0.2011,0.0023,0.2034,1182.7695,0.103597,-429.102573,-429.094262,-429.093318,-429.135264,30.742,-1440.017065835,-1447.244086988,-1454.948014981,-1343.418957884 -gdb_27667,C(#N)c1c(oc(n1)N)N,3.15082,1.3136,0.92922,6.1435,69.75,-0.2057,-0.0082,0.1976,1154.3494,0.091012,-448.976736,-448.968712,-448.967767,-449.009193,29.645,-1373.324154297,-1379.842717789,-1386.953022268,-1283.316773373 -gdb_27668,C(#N)c1c([nH]c(n1)N)O,3.13789,1.29585,0.91887,6.5084,69.01,-0.2082,0.0021,0.2103,1161.3946,0.09122,-448.979688,-448.971688,-448.970744,-449.012125,29.592,-1375.176560865,-1381.710184573,-1388.821116561,-1285.156629761 -gdb_27669,C#Cc1cc([nH]c1O)O,3.29278,1.21548,0.88777,1.1392,74.37,-0.1729,0.0295,0.2024,1208.8954,0.099552,-436.686786,-436.678019,-436.677075,-436.719745,32.909,-1500.8572009301,-1507.7993329971,-1515.50326099,-1405.1476457231 -gdb_27670,c1c(c([nH]c1O)O)C#N,3.27282,1.22557,0.89167,4.7552,68.07,-0.1967,0.0085,0.2052,1179.7589,0.089841,-452.795056,-452.786863,-452.785919,-452.827692,30.221,-1420.193429016,-1426.6065709961,-1433.717502984,-1330.658562369 -gdb_27671,C#Cc1c([nH]c(n1)O)O,3.16141,1.29149,0.91691,2.0724,70.31,-0.189,0.0191,0.208,1163.4918,0.088829,-452.753533,-452.745354,-452.74441,-452.785959,30.923,-1394.1373728091,-1400.559299915,-1407.670231903,-1304.470729272 -gdb_27672,Cc1cc([nH]c1C#C)N,2.80549,1.27649,0.88386,2.5012,90.44,-0.1744,0.0134,0.1878,1281.7445,0.135455,-380.884673,-380.875267,-380.874323,-380.918506,34.982,-1749.095368767,-1758.302808324,-1767.785724332,-1634.081754193 -gdb_27673,Cc1cc([nH]c1C#N)N,2.82156,1.28263,0.88806,5.859,83.56,-0.1986,-0.0064,0.1922,1252.0272,0.125559,-396.992129,-396.983201,-396.982256,-397.025735,32.556,-1667.920804527,-1676.539013133,-1685.428305627,-1559.142119377 -gdb_27674,Cc1c([nH]c(n1)N)C#N,2.92032,1.30228,0.90676,5.0021,78.61,-0.2138,-0.015,0.1989,1214.5472,0.114284,-413.059165,-413.05058,-413.049636,-413.092346,31.271,-1561.382326507,-1569.3265904471,-1577.623514445,-1458.7143239991 -gdb_27675,Cc1cc([nH]c1C#C)O,2.81654,1.28118,0.88544,1.8301,85.04,-0.1802,0.013,0.1932,1255.1513,0.122955,-400.763242,-400.754096,-400.753152,-400.796784,34.023,-1685.167261883,-1693.649301036,-1702.539221039,-1576.708606323 -gdb_27676,Cc1cc([nH]c1C#N)O,2.83564,1.28621,0.88973,5.5668,78.19,-0.2081,-0.0084,0.1997,1225.9108,0.113108,-416.870126,-416.861485,-416.860541,-416.903446,31.466,-1603.6337624951,-1611.5435134401,-1619.840437438,-1501.413173904 -gdb_27677,Cc1c([nH]c(n1)O)C#C,2.92682,1.29965,0.90505,1.3811,79.86,-0.1973,0.0021,0.1994,1217.7512,0.11213,-416.833893,-416.825239,-416.824295,-416.866987,32.211,-1580.897228898,-1588.798822226,-1597.095746224,-1478.534823273 -gdb_27678,Cc1c([nH]c(n1)O)C#N,2.93951,1.30585,0.90927,3.9588,73.29,-0.2269,-0.0203,0.2066,1188.8116,0.102154,-432.939118,-432.930933,-432.929989,-432.971994,29.759,-1498.3226920791,-1505.629406875,-1513.333334868,-1402.200863459 -gdb_27679,Cc1cc(oc1C#C)N,2.75313,1.33584,0.9053,2.4005,87.11,-0.1809,0.001,0.1819,1244.4802,0.122982,-400.756703,-400.747685,-400.74674,-400.790109,33.6,-1681.0639805321,-1689.626340837,-1698.515633331,-1572.519983748 -gdb_27680,Cc1cc(oc1C#N)N,2.77287,1.34117,0.90976,6.205,80.18,-0.2069,-0.0203,0.1866,1215.5357,0.112999,-416.862318,-416.853766,-416.852822,-416.895499,31.229,-1598.7341722231,-1606.699771469,-1614.996695467,-1496.426359881 -gdb_27681,Cc1c(oc(n1)N)C#C,2.84186,1.35511,0.92347,1.6553,81.59,-0.1985,-0.0077,0.1908,1208.7678,0.111885,-416.826249,-416.817579,-416.816635,-416.859301,32.24,-1576.1005501021,-1583.992103286,-1592.289027284,-1473.711789099 -gdb_27682,Cc1c(oc(n1)N)C#N,2.85711,1.36146,0.92787,4.9539,74.88,-0.2266,-0.0297,0.1969,1180.0104,0.101757,-432.930364,-432.92211,-432.921166,-432.963226,29.989,-1492.829478293,-1500.092894968,-1507.7968229611,-1396.698864547 -gdb_27683,Cc1c(oc(n1)O)C#C,2.83782,1.35998,0.92464,1.9344,76.07,-0.2139,-0.0174,0.1965,1185.4497,0.099529,-436.699784,-436.691421,-436.690477,-436.732664,30.773,-1509.0135629121,-1516.209208615,-1523.913136608,-1413.254434494 -gdb_27684,Cc1cc([nH]c1C#C)C,2.77848,1.26474,0.8786,1.7879,93.67,-0.1892,0.0063,0.1955,1319.7846,0.146298,-364.839556,-364.829947,-364.829003,-364.874034,35.091,-1869.3882165581,-1879.3574520411,-1889.433364054,-1748.4019713221 -gdb_27685,Cc1cc([nH]c1C#N)C,2.79149,1.2699,0.88241,4.8411,86.51,-0.2182,-0.015,0.2032,1290.828,0.13634,-380.946236,-380.937053,-380.936108,-380.980676,32.661,-1787.7267053341,-1797.0740793981,-1806.556367897,-1673.0939887231 -gdb_27686,Cc1cc(oc1C#C)C,2.73689,1.31615,0.89866,1.3477,89.53,-0.2026,-0.0112,0.1914,1283.9983,0.133852,-384.708499,-384.699298,-384.698354,-384.742392,33.585,-1799.4197080401,-1808.7564144511,-1818.239330459,-1684.8039341721 -gdb_27687,Cc1cc(oc1C#N)C,2.75489,1.32027,0.90253,5.2278,82.44,-0.2334,-0.034,0.1994,1255.8552,0.123792,-400.812882,-400.804097,-400.803153,-400.846618,31.261,-1716.3168086431,-1725.0253785451,-1733.915298548,-1607.979889829 -gdb_27688,Cc1cc(c([nH]1)C#C)N,2.89964,1.2612,0.88476,1.6842,90.79,-0.1719,0.0129,0.1849,1287.5345,0.135407,-380.885996,-380.876536,-380.875592,-380.920003,35.135,-1749.925563174,-1759.099117245,-1768.582033253,-1635.0211351661 -gdb_27689,Cc1cc(c([nH]1)C#N)N,2.90097,1.26903,0.88855,4.8946,83.53,-0.1973,-0.0064,0.1908,1258.4281,0.125516,-396.993563,-396.984584,-396.98364,-397.027511,32.675,-1668.820652433,-1677.40685808,-1686.296778083,-1560.256575361 -gdb_27690,Cc1cc(c(o1)C#C)N,2.84669,1.31329,0.90469,2.1543,86.79,-0.1848,-0.0032,0.1816,1252.112,0.123115,-400.755645,-400.746672,-400.745728,-400.789038,33.473,-1680.4000760101,-1688.99067422,-1697.880594223,-1571.847921609 -gdb_27691,Cc1cc(c(o1)C#N)N,2.8554,1.32041,0.90873,5.6752,79.57,-0.2126,-0.0235,0.1891,1223.5321,0.113153,-416.861294,-416.852795,-416.851851,-416.89447,31.104,-1598.091603007,-1606.0904602301,-1614.3873842281,-1495.78065312 -gdb_27692,Cc1cc(c([nH]1)C#C)O,2.98049,1.25505,0.88805,2.2433,86.32,-0.1843,0.0059,0.1902,1265.0875,0.122981,-400.763881,-400.754694,-400.75375,-400.797745,33.919,-1685.5682401341,-1694.024551418,-1702.9144714211,-1577.3116424721 -gdb_27693,Cc1cc(c([nH]1)C#N)O,2.96316,1.26495,0.89144,4.3848,79.09,-0.2135,-0.0148,0.1987,1236.8414,0.113166,-416.869903,-416.861223,-416.860279,-416.903699,31.32,-1603.4938279881,-1611.379106082,-1619.67603008,-1501.5719336811 -gdb_27694,Cc1c([nH]c(n1)C)C#C,2.87106,1.28119,0.89573,2.7003,88.56,-0.2037,-0.0033,0.2005,1283.4287,0.134877,-380.903208,-380.893818,-380.892874,-380.937744,33.798,-1760.726248082,-1769.9437277831,-1779.426643791,-1646.1537723351 -gdb_27695,Cc1c([nH]c(n1)C)C#N,2.87736,1.28735,0.89937,3.9883,81.65,-0.2344,-0.0256,0.2088,1254.8237,0.124808,-397.008465,-396.999472,-396.998528,-397.043176,31.432,-1678.171791551,-1686.7492120721,-1695.639132075,-1570.0865038461 -gdb_27696,Cc1c(oc(n1)C)C#C,2.81005,1.3347,0.91517,0.5637,84.5,-0.2189,-0.022,0.1969,1249.3598,0.122462,-400.773287,-400.764281,-400.763337,-400.807116,32.371,-1691.470589788,-1700.040480201,-1708.930400204,-1583.192029311 -gdb_27697,Cc1c(oc(n1)C)C#N,2.8222,1.33984,0.91888,3.6695,77.63,-0.2522,-0.0458,0.2064,1221.5323,0.11227,-416.876058,-416.867441,-416.866497,-416.909775,30.127,-1607.356145883,-1615.280957044,-1623.577881042,-1505.3846783651 -gdb_27698,Cc1[nH]c(c(n1)N)C#C,2.98221,1.28161,0.90223,2.0793,86.06,-0.1795,0.0047,0.1843,1251.7632,0.124039,-396.95348,-396.944217,-396.943273,-396.988587,33.781,-1643.668209186,-1652.076202277,-1660.96612228,-1535.831415045 -gdb_27699,Cc1[nH]c(c(n1)N)C#N,2.98368,1.28934,0.90603,3.946,78.98,-0.2058,-0.015,0.1908,1222.6901,0.114177,-413.060045,-413.051323,-413.050379,-413.09428,31.337,-1561.934534427,-1569.7928296341,-1578.089753632,-1459.927926405 -gdb_27700,Cc1nc(c(o1)C#C)N,2.9114,1.33544,0.92148,1.0637,82.1,-0.1936,-0.0128,0.1808,1218.0249,0.111688,-416.823862,-416.815045,-416.814101,-416.857344,32.324,-1574.602686119,-1582.40199548,-1590.698919478,-1472.483753986 -gdb_27701,Cc1nc(c(o1)C#N)N,2.91913,1.34266,0.92549,4.2544,75.04,-0.222,-0.0336,0.1885,1189.5107,0.101645,-432.928447,-432.920084,-432.91914,-432.961739,30.005,-1491.62654354,-1498.821561734,-1506.5254897271,-1395.765758664 -gdb_27702,Cc1[nH]c(c(n1)O)C#C,2.94151,1.29416,0.90381,2.8694,81.64,-0.1922,-0.0002,0.1919,1232.6588,0.111897,-416.8313,-416.822425,-416.82148,-416.865716,32.293,-1579.270098061,-1587.0330119,-1595.329308389,-1477.737259334 -gdb_27703,Cc1[nH]c(c(n1)O)C#N,2.94812,1.30186,0.9082,5.4761,74.62,-0.2227,-0.0214,0.2012,1203.2805,0.102053,-432.936826,-432.928475,-432.927531,-432.97079,29.735,-1496.884441451,-1504.086989753,-1511.790917746,-1401.445342623 -gdb_27704,Cc1nc(c(o1)C#C)O,2.87355,1.34878,0.9232,1.5943,77.87,-0.207,-0.0198,0.1872,1198.8761,0.099439,-436.699948,-436.691467,-436.690523,-436.733183,30.865,-1509.1164743881,-1516.238074029,-1523.942002022,-1413.580111665 -gdb_27705,Cc1nc(c(o1)C#N)O,2.88366,1.35587,0.92756,5.4381,70.81,-0.2404,-0.043,0.1974,1170.437,0.089441,-452.803084,-452.795072,-452.794128,-452.836129,28.417,-1425.2310712681,-1431.757792377,-1438.868724365,-1335.952855802 -gdb_27706,C#Cc1c(cc([nH]1)O)N,2.9427,1.27691,0.89156,2.0929,81.91,-0.1665,0.0224,0.1889,1223.2614,0.111991,-416.809975,-416.800909,-416.799965,-416.843142,34.111,-1565.888468636,-1573.531528256,-1581.828452254,-1463.571871168 -gdb_27707,C#Cc1c(nc([nH]1)O)N,3.04743,1.29882,0.9115,1.1536,77,-0.1758,0.015,0.1908,1186.5697,0.101282,-432.884068,-432.875544,-432.8746,-432.916762,32.279,-1463.778321629,-1470.872310874,-1478.576238867,-1367.542286371 -gdb_27708,C(#N)c1c(nc([nH]1)O)N,3.0565,1.30653,0.91593,4.2611,70.3,-0.2025,-0.005,0.1975,1157.1789,0.091436,-448.990828,-448.982847,-448.981903,-449.023225,29.751,-1382.167011125,-1388.712557504,-1395.823489492,-1292.121979661 -gdb_27709,C#Cc1c(nc(o1)O)N,2.94222,1.36064,0.93108,1.3393,73.29,-0.1913,-0.0029,0.1884,1154.3893,0.088806,-452.75122,-452.743049,-452.742104,-452.783686,30.743,-1392.685944492,-1399.11289167,-1406.223196149,-1303.044401315 -gdb_27710,C#Cc1c(cc([nH]1)N)N,2.93446,1.27233,0.8903,2.7935,87.44,-0.1615,0.0213,0.1828,1249.2468,0.124517,-396.931435,-396.922155,-396.921211,-396.964784,35.07,-1629.834773281,-1638.232098719,-1647.122018722,-1520.894818318 -gdb_27711,c1c(c([nH]c1N)C#N)N,2.94102,1.28106,0.89471,6.0509,80.42,-0.1854,0.0036,0.189,1219.2016,0.114766,-413.039824,-413.031125,-413.030181,-413.072816,32.549,-1549.245674938,-1557.118402852,-1565.41532685,-1446.459073229 -gdb_27712,C#Cc1c(cc(o1)N)N,2.86596,1.33252,0.91138,3.1718,83.98,-0.1693,0.0118,0.1811,1212.7344,0.112209,-416.80437,-416.795546,-416.794601,-416.837322,33.539,-1562.371280691,-1570.166197489,-1578.462493978,-1459.919768788 -gdb_27713,c1c(c(oc1N)C#N)N,2.87722,1.34079,0.91608,6.3788,76.88,-0.1955,-0.007,0.1885,1183.3351,0.102419,-432.911322,-432.903069,-432.902125,-432.943927,31.044,-1480.880451915,-1488.1444960991,-1495.848424092,-1384.588568356 -gdb_27714,C#Cc1c(cc([nH]1)N)O,3.01664,1.26649,0.89373,2.5731,83.09,-0.1713,0.0147,0.186,1226.7182,0.112166,-416.809565,-416.800587,-416.799643,-416.84272,33.792,-1565.6311899461,-1573.329470358,-1581.626394356,-1463.30706237 -gdb_27715,c1c(c([nH]c1N)C#N)O,3.005,1.2772,0.89771,5.4349,76.12,-0.1971,-0.0043,0.1927,1197.5931,0.102446,-432.916485,-432.908097,-432.907152,-432.949291,31.171,-1484.1202808821,-1491.299611351,-1499.002911835,-1387.954526632 -gdb_27716,C(#N)c1c(nc([nH]1)N)N,3.03658,1.30332,0.91366,5.1506,75.61,-0.193,-0.001,0.192,1182.4334,0.103575,-429.111057,-429.102686,-429.101742,-429.14374,31.255,-1445.340852191,-1452.530222804,-1460.234150797,-1348.737724168 -gdb_27717,C#Cc1c(nc(o1)N)N,2.94849,1.35508,0.9298,1.2826,78.7,-0.1794,0.0061,0.1855,1177.6911,0.101152,-432.877393,-432.868904,-432.86796,-432.91004,32.202,-1459.589699054,-1466.705651114,-1474.409579107,-1363.324170873 -gdb_27718,C(#N)c1c(nc(o1)N)N,2.9617,1.36316,0.93456,5.2464,71.79,-0.2063,-0.0128,0.1936,1148.2595,0.091207,-448.983315,-448.975332,-448.974387,-449.015684,29.833,-1377.452536008,-1383.996827369,-1391.107131848,-1287.389934292 -gdb_27719,C#Cc1c(nc([nH]1)N)O,2.98043,1.3088,0.91064,3.6075,78.08,-0.1785,0.0133,0.1918,1193.6865,0.101268,-432.880925,-432.872386,-432.871442,-432.913635,32.238,-1461.806060842,-1468.890637452,-1476.594565445,-1365.580065728 -gdb_27720,C(#N)c1c(nc([nH]1)N)O,2.9936,1.3167,0.91547,6.5791,71.25,-0.2061,-0.0068,0.1993,1163.6912,0.091418,-448.987586,-448.979578,-448.978634,-449.020012,29.706,-1380.132626947,-1386.661230583,-1393.772162571,-1290.105793244 -gdb_27721,C#Cc1c(nc(o1)N)O,2.9072,1.36924,0.93143,3.0466,74.45,-0.1901,0.0005,0.1906,1158.8927,0.088868,-452.753426,-452.745263,-452.744319,-452.785846,30.797,-1394.070229346,-1400.502196596,-1407.613128584,-1304.399820755 -gdb_27722,C(#N)c1c(nc(o1)N)O,2.9229,1.3772,0.93656,6.7744,67.63,-0.2201,-0.0208,0.1993,1129.5077,0.078929,-468.858075,-468.85041,-468.849466,-468.89024,28.332,-1311.134247343,-1316.989533822,-1323.507469805,-1227.681197924 -gdb_27723,C#Cc1c(cc([nH]1)O)O,3.02641,1.27075,0.89497,1.5274,77.53,-0.1771,0.0157,0.1928,1200.8192,0.09956,-436.688041,-436.679251,-436.678307,-436.721041,32.885,-1501.6447247251,-1508.572424085,-1516.276352078,-1405.9608973871 -gdb_27724,c1c(c([nH]c1O)C#N)O,3.01403,1.28108,0.89898,4.8651,70.68,-0.2061,-0.0052,0.2009,1172.2688,0.089916,-452.794294,-452.786132,-452.785188,-452.82693,30.118,-1419.7152671581,-1426.147861917,-1433.2587939051,-1330.180400511 -gdb_27725,C#Cc1c(nc([nH]1)O)O,3.00172,1.31207,0.91299,2.2133,72.62,-0.1872,0.0109,0.1982,1168.0698,0.089065,-452.761046,-452.752878,-452.751934,-452.793472,30.848,-1398.8518479261,-1405.280677631,-1412.391609619,-1309.185204389 -gdb_27726,C(#N)c1c(nc([nH]1)O)O,3.01606,1.31938,0.91786,5.6616,66.01,-0.2176,-0.0114,0.2061,1138.5779,0.079253,-468.866724,-468.859103,-468.858159,-468.89887,28.202,-1316.561572684,-1322.444469559,-1328.962405542,-1233.096600594 -gdb_27727,C#Cc1c(nc(o1)O)O,2.93918,1.36754,0.93329,2.3767,69.16,-0.2033,-0.0079,0.1954,1135.8036,0.076777,-472.628692,-472.620917,-472.619973,-472.660885,29.098,-1328.0694602351,-1333.856348233,-1340.3742842161,-1244.994171234 -gdb_27728,Cc1cc([nH]c1C=O)N,2.23778,1.4613,0.88982,4.3951,85.04,-0.1928,-0.0256,0.1672,1263.7407,0.136572,-418.07236,-418.063369,-418.062424,-418.10623,32.972,-1730.194797687,-1739.6620259701,-1749.144314469,-1614.948377274 -gdb_27729,Cc1cc([nH]c1C=O)O,2.24991,1.4617,0.89094,4.4907,79.33,-0.2056,-0.0306,0.175,1239.7723,0.12418,-437.949913,-437.941217,-437.940272,-437.983521,31.75,-1665.629141659,-1674.392932353,-1683.282224847,-1556.955878021 -gdb_27730,Cc1c([nH]c(n1)O)C=O,2.37161,1.45846,0.90816,2.4913,74.01,-0.2245,-0.0427,0.1818,1204.8502,0.113138,-454.01908,-454.010787,-454.009843,-454.052179,30.153,-1560.427885318,-1568.555381886,-1576.852305884,-1457.8125935661 -gdb_27731,Cc1cc(oc1C=O)N,2.25139,1.49677,0.90473,5.3814,81.27,-0.2037,-0.0347,0.169,1235.3282,0.123786,-437.938678,-437.929956,-437.929012,-437.972137,31.878,-1658.579078044,-1667.326553504,-1676.216473507,-1549.812315565 -gdb_27732,Cc1c(oc(n1)N)C=O,2.35963,1.49526,0.92091,3.7593,75.54,-0.2238,-0.0446,0.1793,1201.3786,0.112483,-454.007323,-453.998845,-453.997901,-454.040504,30.679,-1553.050262005,-1561.061669408,-1569.358593406,-1450.486425991 -gdb_27733,Cc1cc([nH]c1C=O)C,2.21483,1.44119,0.88264,3.2059,87.18,-0.2156,-0.0365,0.1792,1303.8937,0.147335,-402.024927,-402.015653,-402.014709,-402.059648,33.023,-1849.0343346341,-1859.2131581231,-1869.289070136,-1727.9445504131 -gdb_27734,Cc1cc(oc1C=O)C,2.2291,1.47225,0.8965,4.56,82.91,-0.2308,-0.0483,0.1825,1276.2384,0.134467,-421.887563,-421.878545,-421.877601,-421.921676,31.961,-1775.1081268531,-1784.5590399021,-1794.0419559101,-1660.3743812931 -gdb_27735,Cc1cc(c([nH]1)C=O)N,2.27036,1.44234,0.88762,3.9095,84.51,-0.196,-0.0269,0.1691,1271.0365,0.13653,-418.072776,-418.063783,-418.062839,-418.106581,33.042,-1730.455841431,-1739.9218146961,-1749.404730704,-1615.168632933 -gdb_27736,Cc1cc(c(o1)C=O)N,2.29514,1.46739,0.90076,5.5633,80.39,-0.2118,-0.0374,0.1744,1244.4648,0.123701,-437.93666,-437.927937,-437.926993,-437.970098,31.861,-1657.3127648821,-1666.059612833,-1674.949532836,-1548.532824714 -gdb_27737,Cc1cc(c([nH]1)C=O)O,3.72511,1.18743,0.90549,5.2464,79.9,-0.2088,-0.0389,0.1698,1235.1315,0.124532,-437.955449,-437.946995,-437.946051,-437.988909,30.913,-1669.1030314831,-1678.018679355,-1686.9085993581,-1560.336896513 -gdb_27738,Cc1c([nH]c(n1)C)C=O,2.31567,1.43994,0.89774,1.6874,81.84,-0.2322,-0.0469,0.1853,1269.8168,0.135793,-418.087356,-418.078263,-418.077319,-418.121984,31.875,-1739.604922651,-1749.008145016,-1758.491061024,-1624.83415406 -gdb_27739,Cc1c(oc(n1)C)C=O,2.31983,1.47388,0.91145,2.7033,77.63,-0.2505,-0.0594,0.191,1243.0093,0.122987,-437.95156,-437.942715,-437.941771,-437.985599,30.818,-1666.662648982,-1675.3329408351,-1684.222860838,-1558.259841723 -gdb_27740,Cc1[nH]c(c(n1)N)C=O,2.37897,1.44236,0.90363,2.4435,79.59,-0.205,-0.0347,0.1704,1236.8057,0.125104,-434.139995,-434.131164,-434.13022,-434.174544,31.759,-1624.032197558,-1632.710647028,-1641.600567031,-1515.589229723 -gdb_27741,Cc1nc(c(o1)C=O)N,2.39537,1.4689,0.91621,4.0338,75.5,-0.2216,-0.0458,0.1758,1211.4339,0.112291,-454.004878,-453.996305,-453.995361,-454.038408,30.699,-1551.5160025,-1559.467796548,-1567.764720546,-1449.171167127 -gdb_27742,Cc1[nH]c(c(n1)O)C=O,3.84897,1.21705,0.93,5.7269,74.69,-0.2207,-0.047,0.1737,1193.9005,0.113182,-454.018997,-454.010747,-454.009803,-454.053192,29.494,-1560.3758020711,-1568.530281526,-1576.827205524,-1458.448260183 -gdb_27743,Cc1nc(c(o1)C=O)O,2.41454,1.471,0.91932,4.3237,70.71,-0.2391,-0.0535,0.1856,1190.1813,0.100196,-473.881576,-473.873333,-473.872389,-473.915023,29.059,-1486.413826277,-1493.684145551,-1501.388073544,-1390.75447179 -gdb_27744,c1c(c([nH]c1O)C=O)N,2.30955,1.46164,0.89589,5.2741,76.36,-0.1917,-0.0193,0.1724,1207.4068,0.11329,-453.998115,-453.989661,-453.988717,-454.030906,31.824,-1547.272159133,-1555.298626752,-1563.59555075,-1444.463594609 -gdb_27745,C(=O)c1c(nc([nH]1)O)N,2.44183,1.45904,0.91392,3.6452,71.4,-0.2019,-0.0275,0.1744,1172.5537,0.10247,-470.071728,-470.063713,-470.062769,-470.104185,30.083,-1444.860807806,-1452.273571623,-1459.977499616,-1348.220029243 -gdb_27746,c1c(c([nH]c1N)C=O)N,2.29545,1.46226,0.89489,5.1177,81.96,-0.182,-0.0143,0.1676,1231.0105,0.125733,-434.120606,-434.111876,-434.110932,-434.153602,33.041,-1611.865425557,-1620.607253436,-1629.497173439,-1502.447936245 -gdb_27747,c1c(c(oc1N)C=O)N,2.32139,1.49035,0.90894,6.3231,78.18,-0.1942,-0.0218,0.1725,1203.8735,0.113047,-453.988313,-453.979898,-453.978954,-454.02105,31.786,-1541.121315915,-1549.172256385,-1557.469180383,-1438.278865905 -gdb_27748,c1c(c([nH]c1N)C=O)O,2.31167,1.46366,0.89711,5.9342,77.18,-0.1896,-0.0176,0.172,1209.7258,0.113364,-453.996499,-453.987998,-453.987054,-454.029379,31.796,-1546.258104589,-1554.255079285,-1562.552003283,-1443.505388366 -gdb_27749,C(=O)c1c(nc(o1)N)N,2.4424,1.48773,0.92548,4.682,72.74,-0.2058,-0.0278,0.178,1170.3257,0.101878,-470.061252,-470.053076,-470.052132,-470.093831,30.514,-1438.287023522,-1445.59875839,-1453.302686383,-1341.722801057 -gdb_27750,C(=O)c1c(nc([nH]1)N)O,3.94614,1.23319,0.94051,6.5989,71.76,-0.2042,-0.0343,0.1699,1149.3978,0.102607,-470.072229,-470.064402,-470.063458,-470.104336,29.337,-1445.175189815,-1452.705925324,-1460.409853317,-1348.314783102 -gdb_27751,C(=O)c1c(nc(o1)N)O,2.45945,1.49115,0.92869,5.5883,68.07,-0.2182,-0.0343,0.1838,1149.1448,0.089731,-489.937906,-489.930045,-489.929101,-489.970324,28.959,-1373.157236903,-1379.778084362,-1386.88901635,-1283.229549622 -gdb_27752,c1c(c([nH]c1O)C=O)O,2.32767,1.46222,0.89806,6.0575,71.66,-0.2009,-0.0226,0.1784,1186.2672,0.100904,-473.873688,-473.865454,-473.86451,-473.906366,30.597,-1481.4640352851,-1488.74000214,-1496.443930133,-1385.322126377 -gdb_27753,C(=O)c1c(nc([nH]1)O)O,3.96461,1.23615,0.94233,4.7297,66,-0.2162,-0.0416,0.1746,1123.9766,0.090527,-489.951933,-489.944507,-489.943563,-489.983776,27.72,-1381.9593056461,-1388.85311952,-1395.964051508,-1291.67080069 -gdb_27754,Cc1cc(n2c1CC2)N,2.2321,1.77065,1.01482,1.4071,86,-0.167,0.0547,0.2217,1185.4487,0.160738,-382.07284,-382.064018,-382.063073,-382.106401,32.758,-1866.829234856,-1878.180245157,-1888.848525666,-1738.2739760621 -gdb_27755,Cc1cc(n2c1CC2)O,2.23349,1.78386,1.016,0.7815,81.43,-0.173,0.0588,0.2318,1162.5097,0.148183,-401.950916,-401.942321,-401.941377,-401.984213,31.894,-1802.591766035,-1813.1966681351,-1823.272580148,-1680.6084089981 -gdb_27756,Cc1c2n(c(n1)O)CC2,2.13774,1.92233,1.03188,2.3799,77.15,-0.1891,0.063,0.2521,1133.079,0.137412,-418.020362,-418.012155,-418.011211,-418.053568,30.248,-1697.565584705,-1707.5247800441,-1717.007696052,-1581.902498316 -gdb_27757,Cc1cc(n2c1CC2)C,2.18605,1.74901,0.9959,1.8532,89.8,-0.1832,0.059,0.2422,1228.9989,0.171201,-366.029626,-366.020357,-366.019413,-366.065192,33.161,-1988.3162322741,-2000.2759263051,-2011.537830328,-1854.6417550581 -gdb_27758,Cc1cc(c2n1CC2)N,2.20778,1.77778,1.00851,1.367,86.27,-0.1643,0.0522,0.2165,1188.8869,0.160626,-382.07194,-382.06301,-382.062066,-382.105806,32.871,-1866.264476756,-1877.5477160851,-1888.216624103,-1737.900608207 -gdb_27759,Cc1cc(c2n1CC2)O,2.20495,1.78535,1.00717,1.6424,81.83,-0.1743,0.0516,0.2259,1167.8333,0.147993,-401.949816,-401.941051,-401.940106,-401.983683,32.002,-1801.9015061351,-1812.3997317051,-1822.475016209,-1680.275829228 -gdb_27760,Cc1nc(c2n1CC2)O,2.12398,1.92567,1.02966,3.0463,77.58,-0.1843,0.0415,0.2258,1133.0573,0.137179,-418.01906,-418.010744,-418.009799,-418.052638,30.354,-1696.7485679871,-1706.639364845,-1716.121653344,-1581.318914946 -gdb_27761,NC1=C2CCN2C(O)=C1,2.26241,1.81532,1.03296,0.4276,77.87,-0.1594,0.0521,0.2115,1120.1801,0.137556,-417.994027,-417.985694,-417.98475,-418.026725,31.571,-1681.04013519,-1690.9202643951,-1700.403180403,-1565.058274229 -gdb_27762,C1Cn2c1c(nc2O)N,2.15457,1.96519,1.04678,1.6699,73.55,-0.1681,0.0563,0.2243,1093.135,0.126733,-434.066037,-434.058055,-434.057111,-434.098704,29.947,-1577.622886936,-1586.8340915471,-1595.72401155,-1467.998947163 -gdb_27763,NC1=CC(N)=C2CCN12,2.2688,1.80228,1.03433,1.3958,82.48,-0.153,0.0483,0.2013,1140.6168,0.150114,-398.11603,-398.107495,-398.106551,-398.1489,32.481,-1745.327177222,-1755.969102353,-1766.045014366,-1622.715683676 -gdb_27764,c1c(c2n(c1N)CC2)O,2.26253,1.80938,1.03168,2.0342,78.04,-0.1611,0.0474,0.2085,1120.8914,0.137506,-417.993622,-417.985252,-417.984307,-418.026383,31.582,-1680.7859940451,-1690.642905417,-1700.125193916,-1564.843666151 -gdb_27765,C1Cn2c1c(nc2N)O,2.15757,1.96224,1.04758,2.9342,73.67,-0.1702,0.0481,0.2183,1091.7152,0.12669,-434.06627,-434.058301,-434.057357,-434.098873,29.992,-1577.769096533,-1586.988458761,-1595.878378764,-1468.104996184 -gdb_27766,c1c(c2n(c1O)CC2)O,2.25807,1.82218,1.03069,1.8515,73.53,-0.1679,0.0518,0.2197,1100.1978,0.124906,-437.871374,-437.863189,-437.862245,-437.903974,30.712,-1616.3452123081,-1625.429660101,-1634.319580104,-1507.039419598 -gdb_27767,C1Cn2c1c(nc2O)O,2.14863,1.97557,1.04286,1.7583,69.24,-0.1782,0.0631,0.2413,1074.4401,0.11431,-453.94631,-453.938542,-453.937597,-453.979705,28.847,-1514.764055388,-1523.220994181,-1531.51729067,-1412.3345063 -gdb_27768,CC1=CC(=N)NC(O)=N1,1.9969,1.8467,0.96514,3.0405,77.9,-0.2083,-0.0172,0.1911,1169.6995,0.126264,-434.135121,-434.127188,-434.126244,-434.167483,30.498,-1620.9737186921,-1630.215671244,-1639.105591247,-1511.1583886741 -gdb_27769,CC1=CC(=N)OC(N)=C1,2.05871,1.73891,0.94887,4.7048,84.92,-0.1865,-0.0195,0.167,1208.2436,0.136455,-418.058215,-418.049714,-418.04877,-418.09108,32.652,-1721.3186828821,-1731.093390575,-1740.576306583,-1605.441615924 -gdb_27770,CC1=CC(=N)OC(N)=N1,2.08228,1.82988,0.9802,3.6092,79.39,-0.2091,-0.0246,0.1845,1161.778,0.125105,-434.128451,-434.120142,-434.119198,-434.161157,31.497,-1616.788233662,-1625.79424283,-1634.684162833,-1507.1887667401 -gdb_27771,CC1=CC(=N)OC(O)=C1,2.06332,1.7446,0.95086,2.5288,79.68,-0.1993,-0.0285,0.1708,1185.9748,0.124142,-437.93669,-437.928499,-437.927555,-437.969353,31.198,-1657.331590152,-1666.412272891,-1675.302192894,-1548.0653305091 -gdb_27772,CC1=CC(=N)OC(O)=N1,2.09261,1.82945,0.982,1.316,74.35,-0.2256,-0.0375,0.1881,1141.354,0.112969,-454.002031,-453.994147,-453.993203,-454.034464,29.723,-1549.729484377,-1558.113632126,-1566.410556124,-1446.6962716311 -gdb_27773,Cc1cc([nH]c(=O)c1)N,1.95441,1.76353,0.93336,5.4529,82,-0.1939,-0.0145,0.1794,1217.6757,0.137443,-418.093086,-418.084613,-418.083669,-418.126011,32.403,-1743.2005492211,-1752.992827166,-1762.475743174,-1627.3611328031 -gdb_27774,Cc1cc(=O)[nH]c(n1)N,1.9939,1.84344,0.96427,4.1856,76.83,-0.2187,-0.0202,0.1985,1170.3917,0.126222,-434.160842,-434.152674,-434.15173,-434.193423,31.091,-1637.113877681,-1646.208365618,-1655.098285621,-1527.435972134 -gdb_27775,Cc1cc([nH]c(=O)c1)O,1.95297,1.77185,0.93437,3.5387,77.17,-0.2034,-0.0207,0.1828,1195.6819,0.124469,-437.967953,-437.959471,-437.958526,-438.001103,31.511,-1676.9494040191,-1685.847481639,-1694.7367741331,-1567.9887412591 -gdb_27776,Cc1cc(=O)[nH]c(n1)O,2.00955,1.84644,0.96801,3.4885,71.83,-0.2324,-0.0284,0.204,1147.0805,0.114259,-454.043029,-454.035292,-454.034348,-454.075313,29.289,-1575.4560983591,-1583.9324899311,-1592.2294139291,-1472.3293867721 -gdb_27777,Cc1cc(oc(=O)c1)N,2.04779,1.7534,0.95065,5.4443,79.07,-0.2029,-0.03,0.1729,1187.1981,0.12419,-437.965515,-437.957119,-437.956175,-437.998401,31.781,-1675.4195370771,-1684.371580471,-1693.261500474,-1566.293211941 -gdb_27778,Cc1cc(=O)oc(n1)N,2.07544,1.84273,0.98215,4.0075,73.53,-0.2277,-0.0359,0.1918,1140.5933,0.112712,-454.034866,-454.026551,-454.025607,-454.06772,30.711,-1570.3337423921,-1578.447433762,-1586.74435776,-1467.564710935 -gdb_27779,Cc1cc(oc(=O)c1)O,2.05077,1.75937,0.95254,3.4426,73.89,-0.2186,-0.0411,0.1775,1165.3016,0.112063,-457.843855,-457.835835,-457.834891,-457.876502,30.107,-1611.3477306321,-1619.647164666,-1627.9440886641,-1508.8089949781 -gdb_27780,Cc1cc(=O)oc(n1)O,2.08355,1.84333,0.98397,1.6319,68.6,-0.2483,-0.0512,0.1972,1120.4981,0.1008,-473.907921,-473.900173,-473.899229,-473.940342,28.706,-1502.9455508821,-1510.5264871111,-1518.230415104,-1406.642372161 -gdb_27781,CC1=CC(C)=CC(=N)O1,2.02248,1.71557,0.939,3.8131,87.13,-0.2037,-0.0345,0.1692,1247.6954,0.147399,-402.004253,-401.995566,-401.994622,-402.037481,32.623,-1836.0612135681,-1846.6083848401,-1856.684296853,-1714.0345584101 -gdb_27782,Cc1cc([nH]c(=O)c1)C,1.92928,1.73848,0.92495,4.5817,84.77,-0.2076,-0.0272,0.1804,1255.9571,0.148436,-402.042138,-402.033504,-402.032559,-402.075361,32.407,-1859.8343920331,-1870.4148212821,-1880.490105786,-1737.8045993301 -gdb_27783,Cc1cc(oc(=O)c1)C,2.01694,1.72687,0.94116,4.9189,81.15,-0.2261,-0.0459,0.1802,1226.5089,0.135209,-421.909278,-421.900736,-421.899791,-421.942457,31.634,-1788.7344847881,-1798.4840921211,-1807.96638062,-1673.4146458221 -gdb_27784,CC1=CC(C)=NC(=N)O1,2.08969,1.7585,0.96634,5.3624,82.32,-0.2248,-0.0523,0.1724,1205.1957,0.13525,-418.057819,-418.049156,-418.048212,-418.091412,31.765,-1721.070189318,-1730.743240553,-1740.226156561,-1605.649948912 -gdb_27785,Cc1cc(nc(=O)[nH]1)C,2.01442,1.76929,0.9531,6.221,80.03,-0.2291,-0.0444,0.1847,1212.4109,0.1364,-418.097102,-418.088468,-418.087524,-418.130754,31.476,-1745.7206253651,-1755.411874361,-1764.894790369,-1630.3374079901 -gdb_27786,Cc1cc(oc(=O)n1)C,2.08824,1.76923,0.96925,6.0559,76.46,-0.2513,-0.0632,0.1882,1184.2295,0.123021,-437.964018,-437.955446,-437.954502,-437.997671,30.818,-1674.4801561041,-1683.3217579141,-1692.211677917,-1565.8351303711 -gdb_27787,CC1=CC(N)=CC(=N)O1,2.03089,1.75591,0.94787,4.8261,84.06,-0.1893,-0.0204,0.1689,1207.6145,0.136699,-418.058281,-418.049849,-418.048905,-418.090995,32.602,-1721.3600984761,-1731.1781042901,-1740.661020298,-1605.3882776591 -gdb_27788,Cc1cc(cc(=O)[nH]1)N,1.93896,1.77898,0.93375,5.2769,81.66,-0.1981,-0.0132,0.1849,1215.7722,0.137758,-418.096691,-418.088328,-418.087384,-418.12934,32.384,-1745.4627191661,-1755.3240231011,-1764.806939109,-1629.4501102641 -gdb_27789,Cc1cc(cc(=O)o1)N,2.02291,1.77109,0.9503,6.1878,78.13,-0.2123,-0.028,0.1842,1185.9553,0.124489,-437.965865,-437.957548,-437.956604,-437.998522,31.713,-1675.6391652271,-1684.640781832,-1693.5307018351,-1566.36914053 -gdb_27790,CC1=CC(N)=NC(=[NH2+])[N-]1,2.03317,1.81584,0.96583,2.186,81.21,-0.207,0.0014,0.2084,1191.3909,0.138129,-414.281222,-414.272628,-414.271684,-414.314216,32.981,-1700.382472606,-1710.098194453,-1719.581110461,-1584.226164143 -gdb_27791,CC1=CC(N)=NC(=N)O1,2.11606,1.8077,0.98107,5.9689,78.64,-0.2111,-0.0316,0.1795,1160.5278,0.125147,-434.123858,-434.115463,-434.114519,-434.156825,31.525,-1613.906084825,-1622.858128219,-1631.748048222,-1504.4703977521 -gdb_27792,Cc1cc(nc(=O)[nH]1)N,2.04287,1.80753,0.96506,6.4926,76.88,-0.2216,-0.0247,0.197,1169.9256,0.126043,-434.161377,-434.153066,-434.152121,-434.194164,31.388,-1637.449594996,-1646.4543491461,-1655.3436416401,-1527.9009563031 -gdb_27793,Cc1cc(nc(=O)o1)N,2.10738,1.81599,0.98136,7.0539,73.26,-0.2412,-0.0378,0.2033,1141.6088,0.112283,-454.031375,-454.022711,-454.021767,-454.065458,30.937,-1568.1431084731,-1576.0377992021,-1584.3347232001,-1466.145285577 -gdb_27794,CC1=CC([O-])=CC(=[NH2+])N1,1.89001,1.81194,0.93208,7.1271,80.68,-0.2037,-0.002,0.2017,1217.4911,0.137545,-418.077371,-418.068875,-418.067931,-418.110176,32.503,-1733.3392452861,-1743.117090524,-1752.600006532,-1617.424527788 -gdb_27795,CC1=CC(O)=CC(=N)O1,2.03528,1.76067,0.94958,2.901,78.88,-0.202,-0.0291,0.1729,1184.6175,0.124435,-437.93552,-437.927427,-437.926483,-437.968061,31.015,-1656.5974046221,-1665.7395832431,-1674.6295032461,-1547.254588881 -gdb_27796,Cc1cc(cc(=O)[nH]1)O,1.94344,1.78351,0.93544,3.5223,76.73,-0.2092,-0.022,0.1872,1192.8577,0.125505,-437.974366,-437.96635,-437.965406,-438.006834,30.775,-1680.9736192361,-1690.16411605,-1699.054036053,-1571.5849953381 -gdb_27797,CC1=CC(O)=NC(=N)O1,2.12566,1.8124,0.98424,3.6356,73.7,-0.2259,-0.045,0.1809,1137.5596,0.113356,-454.003704,-453.995845,-453.994901,-454.036355,29.386,-1550.7793069341,-1559.179142408,-1567.4760664061,-1447.8828911501 -gdb_27798,Cc1cc(nc(=O)[nH]1)O,2.05246,1.81248,0.96832,5.1104,71.96,-0.2339,-0.0375,0.1964,1146.8485,0.114328,-454.042498,-454.034722,-454.033778,-454.074969,29.218,-1575.1228910801,-1583.574809801,-1591.871733799,-1472.1135236761 -gdb_27799,Cc1cc(nc(=O)o1)O,2.11857,1.82066,0.98514,4.8668,68.49,-0.2562,-0.0544,0.2018,1118.6174,0.101009,-473.909825,-473.902122,-473.901177,-473.942317,28.471,-1504.1403280181,-1511.749502152,-1519.4528026361,-1407.8817024361 -gdb_27800,CC1=NC(=N)NC(O)=N1,2.01375,1.95442,0.99791,3.3156,72.65,-0.2292,-0.0331,0.1961,1123.4024,0.11479,-450.200989,-450.193172,-450.192228,-450.233536,29.234,-1513.70231016,-1522.127873503,-1530.424797501,-1410.380443274 -gdb_27801,CC1=NC(=N)OC(N)=C1,2.1134,1.79461,0.97677,6.6237,80.19,-0.2076,-0.0324,0.1752,1165.2939,0.124259,-434.116257,-434.107715,-434.10677,-434.149572,31.952,-1609.136388916,-1617.996188487,-1626.885480981,-1499.919074975 -gdb_27802,CC1=NC(=N)OC(N)=N1,2.09369,1.92756,1.00983,5.6893,74.34,-0.2339,-0.0365,0.1974,1119.2599,0.112516,-450.189041,-450.180245,-450.179301,-450.224162,30.885,-1506.204832628,-1514.01606466,-1522.312988658,-1404.498173908 -gdb_27803,CC1=NC(=N)OC(O)=C1,2.11455,1.8001,0.97823,4.2415,75.16,-0.2228,-0.0445,0.1783,1144.021,0.112114,-453.993345,-453.985213,-453.984269,-454.026377,30.216,-1544.278941203,-1552.50746672,-1560.804390718,-1441.621606348 -gdb_27804,CC1=NC(=N)OC(O)=N1,2.10366,1.92398,1.01115,3.152,69.6,-0.253,-0.0535,0.1995,1099.773,0.100965,-470.060508,-470.052671,-470.051727,-470.093242,28.753,-1437.8201568261,-1445.344617245,-1453.0485452381,-1341.353198256 -gdb_27805,Cc1cc([nH]c(=O)n1)N,2.02986,1.80827,0.96268,7.3584,77.27,-0.2155,-0.0263,0.1892,1172.9628,0.125503,-434.151277,-434.142847,-434.141902,-434.184511,31.548,-1631.111754096,-1640.041834675,-1648.931127169,-1521.843611926 -gdb_27806,Cc1nc([nH]c(=O)n1)N,1.99704,1.95775,0.99504,6.3231,71.82,-0.2464,-0.0312,0.2152,1126.5738,0.114169,-450.221433,-450.213219,-450.212275,-450.254353,30.322,-1526.531104156,-1534.707546426,-1543.004470424,-1423.443298127 -gdb_27807,Cc1cc(oc(=O)n1)N,2.10354,1.80824,0.97846,7.0677,74.29,-0.2271,-0.0416,0.1856,1145.2051,0.111815,-454.025041,-454.016397,-454.015453,-454.059246,31.222,-1564.168466467,-1572.075707376,-1580.372631374,-1462.247199669 -gdb_27808,Cc1nc(oc(=O)n1)N,2.08357,1.94397,1.01194,5.7168,68.51,-0.2597,-0.0485,0.2113,1099.0859,0.100678,-470.095939,-470.087547,-470.086603,-470.129367,29.825,-1460.053428205,-1467.229621129,-1474.9335491221,-1364.021960881 -gdb_27809,Cc1cc(oc(=O)n1)O,2.10208,1.81345,0.97946,4.6163,69.44,-0.2455,-0.0563,0.1892,1124.6551,0.099838,-473.901765,-473.893641,-473.892697,-473.935533,29.295,-1499.0826054781,-1506.427598323,-1514.131526316,-1403.62468138 -gdb_27810,Cc1nc(oc(=O)n1)O,2.09173,1.94116,1.01308,2.9463,63.93,-0.2828,-0.0666,0.2162,1079.8973,0.08876,-489.967253,-489.959489,-489.958545,-490.000084,27.82,-1391.5727435261,-1398.2544593581,-1405.3653913461,-1301.904217462 -gdb_27811,CC1=CC(=N)OC(C)=N1,2.0248,1.81284,0.96791,2.2655,81.98,-0.2262,-0.0436,0.1826,1202.5692,0.135638,-418.067114,-418.058542,-418.057598,-418.10036,31.636,-1726.902885473,-1736.633040027,-1746.115956035,-1611.2648994441 -gdb_27812,Cc1cc(=O)[nH]c(n1)C,1.94145,1.83111,0.95347,3.0634,79.68,-0.2338,-0.0358,0.1979,1210.1038,0.136727,-418.102758,-418.09425,-418.093306,-418.13604,31.323,-1749.269816269,-1759.040131399,-1768.523047407,-1633.654420564 -gdb_27813,Cc1cc(=O)oc(n1)C,2.01989,1.82465,0.97013,3.2104,76.07,-0.2523,-0.0554,0.1969,1181.4308,0.123424,-437.971373,-437.962927,-437.961983,-438.004616,30.666,-1679.0954847991,-1688.016152743,-1696.906072746,-1570.193180376 -gdb_27814,CC1=NC(C)=NC(=N)N1,1.98728,1.89646,0.9822,3.1814,80.32,-0.226,-0.044,0.182,1186.7946,0.137098,-414.259177,-414.250507,-414.249563,-414.29301,31.4,-1686.549036701,-1696.2170678641,-1705.699983872,-1570.919208289 -gdb_27815,CC1=NC(C)=NC(=N)O1,2.05836,1.88714,0.99662,4.0077,76.82,-0.2508,-0.0613,0.1895,1160.6826,0.123602,-434.12297,-434.114422,-434.113478,-434.156587,30.724,-1613.348856833,-1622.20489135,-1631.094811353,-1504.32105061 -gdb_27816,Cc1[nH]c(=O)nc(n1)C,1.98178,1.90411,0.9829,4.9287,74.58,-0.2559,-0.0529,0.2029,1167.3405,0.124756,-434.160072,-434.151567,-434.150623,-434.193766,30.379,-1636.630695751,-1645.513713155,-1654.403633158,-1527.651207721 -gdb_27817,Cc1nc(oc(=O)n1)C,2.0555,1.90033,0.9996,4.3888,71.04,-0.2773,-0.0728,0.2045,1139.815,0.111318,-454.028234,-454.019767,-454.018823,-454.061916,29.809,-1566.172102704,-1574.190412706,-1582.487336704,-1463.922648699 -gdb_27818,CC1=NC(N)=CC(=N)O1,2.03719,1.86139,0.979,3.4087,79.34,-0.2018,-0.0288,0.1729,1161.4889,0.125034,-434.125776,-434.117438,-434.116494,-434.158572,31.6,-1615.109647087,-1624.097458494,-1632.987378497,-1505.566655975 -gdb_27819,Cc1[nH]c(=O)cc(n1)N,1.96129,1.8733,0.96431,3.838,76.9,-0.2122,-0.0208,0.1914,1169.0136,0.126133,-434.162594,-434.154328,-434.153384,-434.195431,31.267,-1638.213273449,-1647.2462655041,-1656.136185507,-1528.696010206 -gdb_27820,Cc1nc(cc(=O)o1)N,2.02597,1.87953,0.98112,4.8007,73.43,-0.2253,-0.0354,0.1899,1140.206,0.112738,-454.03338,-454.025064,-454.02412,-454.066264,30.78,-1569.4012640181,-1577.514327879,-1585.811251877,-1466.651057831 -gdb_27821,CC1=NC(N)=NC(=N)O1,2.07875,1.95383,1.01349,4.4524,73.37,-0.2278,-0.0387,0.189,1115.5084,0.113417,-450.193392,-450.184887,-450.183943,-450.226919,30.504,-1508.935124287,-1516.928961438,-1525.225885436,-1406.228216221 -gdb_27822,Cc1[nH]c(=O)nc(n1)N,2.02503,1.93823,0.99649,5.0916,71.57,-0.2436,-0.0312,0.2124,1124.4589,0.114236,-450.229141,-450.220645,-450.219701,-450.262811,30.365,-1531.367943528,-1539.36742826,-1547.664352258,-1428.750769249 -gdb_27823,Cc1nc(nc(=O)o1)N,2.06781,1.96086,1.01276,5.4167,68.17,-0.262,-0.0469,0.2152,1097.6891,0.101227,-470.099691,-470.091491,-470.090547,-470.132722,29.562,-1462.407841973,-1469.704516625,-1477.408444618,-1366.127253576 -gdb_27824,CC1=NC(O)=CC(=N)N1,1.97344,1.87249,0.96661,2.9904,77.7,-0.2026,-0.0257,0.1768,1166.3418,0.126414,-434.137506,-434.129468,-434.128523,-434.170326,30.443,-1622.470327657,-1631.646391764,-1640.535684258,-1512.942396761 -gdb_27825,CC1=NC(O)=CC(=N)O1,2.03917,1.87001,0.98139,3.9197,74.33,-0.2181,-0.0415,0.1766,1138.8792,0.112927,-454.004138,-453.996188,-453.995244,-454.036736,29.823,-1551.0516458401,-1559.394377995,-1567.691301993,-1448.121972079 -gdb_27826,Cc1[nH]c(=O)cc(n1)O,1.966,1.88102,0.96708,4.6327,72.08,-0.2285,-0.0334,0.1951,1146.1839,0.114166,-454.041732,-454.033884,-454.032939,-454.074384,29.37,-1574.6422191861,-1583.048957259,-1591.345253748,-1471.746430911 -gdb_27827,Cc1nc(cc(=O)o1)O,2.0285,1.8872,0.98359,4.2801,68.67,-0.2451,-0.0507,0.1944,1118.123,0.10084,-473.910668,-473.902886,-473.901942,-473.943209,28.735,-1504.6693181051,-1512.228919028,-1519.932847021,-1408.441440464 -gdb_27828,CC1=NC(O)=NC(=N)N1,2.04145,1.9307,0.99844,2.2474,72.14,-0.2278,-0.0399,0.1879,1123.044,0.115115,-450.202147,-450.194315,-450.193371,-450.235028,28.987,-1514.428965582,-1522.84511629,-1531.142040288,-1411.316686702 -gdb_27829,CC1=NC(O)=NC(=N)O1,2.09843,1.94722,1.01635,1.773,68.39,-0.2488,-0.0563,0.1925,1094.4342,0.101839,-470.067526,-470.059796,-470.058852,-470.100284,28.163,-1442.224014988,-1449.81561887,-1457.519546863,-1345.772116634 -gdb_27830,Cc1[nH]c(=O)nc(n1)O,2.04248,1.93411,0.9996,3.9216,66.67,-0.264,-0.0484,0.2156,1103.2804,0.102769,-470.104397,-470.096721,-470.095777,-470.137222,27.956,-1465.360899327,-1472.986388695,-1480.690316688,-1368.951044076 -gdb_27831,Cc1nc(nc(=O)o1)O,2.08998,1.95529,1.01655,3.1112,63.31,-0.2859,-0.0659,0.22,1076.1475,0.089426,-489.972849,-489.96524,-489.964296,-490.005515,27.329,-1395.08428389,-1401.863263617,-1408.974195605,-1305.312218841 -gdb_27832,NC1=CC(=N)NC(O)=N1,2.02311,1.88196,0.97558,3.7009,74.98,-0.1899,0,0.1899,1129.8586,0.115655,-450.192282,-450.184605,-450.183661,-450.224145,30.436,-1508.238589297,-1516.7520039,-1525.048927898,-1404.4875062551 -gdb_27833,NC1=CC(=N)OC(O)=C1,2.07175,1.78623,0.95981,3.4142,76.49,-0.1871,-0.0106,0.1765,1146.3512,0.113458,-453.991392,-453.983455,-453.982511,-454.023523,31.214,-1543.053416126,-1551.404305898,-1559.701229896,-1439.830695662 -gdb_27834,NC1=CC(=N)OC(O)=N1,2.10677,1.87766,0.99321,1.9312,71.65,-0.2024,-0.0168,0.1856,1100.7105,0.102343,-470.061603,-470.053934,-470.05299,-470.093587,29.744,-1438.507279181,-1446.137161112,-1453.8410891051,-1341.569688861 -gdb_27835,c1c(cc(=O)[nH]c1O)N,1.96254,1.81416,0.94329,4.0295,73.93,-0.1951,-0.0028,0.1923,1155.842,0.11381,-454.022927,-454.014737,-454.013792,-454.055369,31.543,-1562.841912441,-1571.034042436,-1579.3303389251,-1459.814347276 -gdb_27836,c1c(cc(=O)oc1O)N,2.0541,1.80568,0.96131,4.7599,70.67,-0.2085,-0.0192,0.1892,1125.5812,0.101354,-473.901203,-473.89341,-473.892466,-473.933232,30.256,-1498.7299454201,-1506.282643744,-1513.9865717371,-1402.180783171 -gdb_27837,c1c(nc(oc1=O)O)N,2.08869,1.89744,0.99436,3.3793,65.81,-0.2255,-0.0249,0.2006,1080.2616,0.090054,-489.971141,-489.963444,-489.9625,-490.00329,28.913,-1394.0124985181,-1400.736257453,-1407.847189441,-1303.916011316 -gdb_27838,NC1=CC(N)=CC(=N)O1,2.06809,1.77875,0.95763,5.5006,81.49,-0.1766,-0.0029,0.1736,1168.7782,0.125769,-434.112283,-434.104041,-434.103097,-434.144599,32.648,-1606.64266815,-1615.690720421,-1624.580640424,-1496.798472718 -gdb_27839,c1c(cc(=O)[nH]c1N)N,1.9646,1.80388,0.94208,5.7812,78.64,-0.1871,0.0016,0.1886,1178.0531,0.126829,-434.147516,-434.139358,-434.138414,-434.179698,32.357,-1628.751692747,-1637.8524557741,-1646.742375777,-1518.823411109 -gdb_27840,c1c(cc(=O)oc1N)N,2.05374,1.79673,0.95939,6.2416,75.62,-0.1957,-0.0104,0.1853,1147.6546,0.113628,-454.021917,-454.013822,-454.012877,-454.054106,31.754,-1562.208128351,-1570.4598717011,-1578.75616819,-1459.021803409 -gdb_27841,NC1=CC(N)=NC(=N)O1,2.13088,1.84017,0.98834,6.6711,76.58,-0.2005,-0.0108,0.1897,1124.1711,0.114064,-450.179811,-450.171647,-450.170703,-450.212254,31.7,-1500.412924558,-1508.620742278,-1516.917666276,-1397.025796736 -gdb_27842,c1c([nH]c(=O)nc1N)N,2.05851,1.84589,0.97435,7.3712,73.94,-0.2105,-0.0057,0.2048,1131.489,0.115209,-450.214545,-450.206483,-450.205539,-450.246758,31.386,-1522.208822164,-1530.480645802,-1538.7775698,-1418.677367272 -gdb_27843,c1c(nc(=O)oc1N)N,2.12534,1.85286,0.99044,7.3586,70.8,-0.2221,-0.0164,0.2057,1103.6526,0.101772,-470.090246,-470.082086,-470.081142,-470.122698,30.953,-1456.481019468,-1463.80279448,-1471.506722473,-1359.83710336 -gdb_27844,NC1=CC([O-])=CC(=[NH2+])N1,1.92237,1.82804,0.9407,7.1588,77.52,-0.2021,0.004,0.206,1180.1325,0.127134,-434.127506,-434.119415,-434.118471,-434.159682,31.893,-1616.195237657,-1625.338043787,-1634.22796379,-1506.263190965 -gdb_27845,NC1=CC(O)=CC(=N)O1,2.07251,1.78485,0.95961,3.7936,76.42,-0.1867,-0.0109,0.1758,1145.4622,0.113512,-453.990054,-453.982155,-453.981211,-454.022172,31.097,-1542.213809084,-1550.588544198,-1558.885468196,-1438.982931003 -gdb_27846,c1c(cc(=O)[nH]c1N)O,1.96873,1.8102,0.94403,4.4201,73.81,-0.1962,-0.0063,0.19,1154.8431,0.11457,-454.025575,-454.017756,-454.016812,-454.05756,30.819,-1564.5035562731,-1572.928492107,-1581.225416105,-1461.189219495 -gdb_27847,NC1=CC([O-])=NC(=[NH2+])N1,2.00786,1.86744,0.97081,8.3063,72.79,-0.2161,0.0006,0.2166,1135.9123,0.115514,-450.195473,-450.187538,-450.186594,-450.227642,30.854,-1510.240970516,-1518.592487797,-1526.889411795,-1406.681905228 -gdb_27848,NC1=CC(O)=NC(=N)O1,2.15249,1.85243,0.99594,4.341,71.22,-0.2106,-0.0209,0.1897,1097.0866,0.102519,-470.062766,-470.055087,-470.054142,-470.094931,29.525,-1439.237072148,-1446.860678989,-1454.563979473,-1342.413060957 -gdb_27849,c1c([nH]c(=O)nc1O)N,2.06711,1.85383,0.97801,6.2805,69.07,-0.2209,-0.0167,0.2042,1107.8993,0.10345,-470.096564,-470.08902,-470.088075,-470.128443,29.306,-1460.44562133,-1468.153941886,-1475.85724237,-1363.442142565 -gdb_27850,c1c(oc(=O)nc1O)N,2.1357,1.86192,0.99493,5.8384,66.03,-0.2329,-0.0295,0.2034,1079.6645,0.090001,-489.970369,-489.962743,-489.961799,-490.002475,28.817,-1393.52806157,-1400.296373644,-1407.407305632,-1303.404591481 -gdb_27851,NC1=NC(=[NH2+])[N-]C(O)=C1,2.06294,1.86342,0.98003,1.0735,73.28,-0.2092,0.0156,0.2247,1127.0203,0.115887,-450.222696,-450.214943,-450.213999,-450.254462,30.866,-1527.323648023,-1535.789371942,-1544.08629594,-1423.511696608 -gdb_27852,NC1=NC(=N)OC(O)=C1,2.13039,1.84863,0.98998,4.5477,71.71,-0.2126,-0.0195,0.1931,1102.4738,0.101678,-470.05814,-470.050228,-470.049284,-470.090481,30.251,-1436.334215514,-1443.811612758,-1451.515540751,-1339.620645907 -gdb_27853,NC1=NC(=N)OC(O)=N1,2.10636,1.99369,1.02424,3.0355,66.5,-0.2321,-0.025,0.207,1058.2257,0.090519,-486.129744,-486.121982,-486.121037,-486.162179,28.774,-1332.662198606,-1339.344541947,-1346.454846426,-1242.384988812 -gdb_27854,c1c(nc(=O)oc1O)N,2.12156,1.86053,0.99125,5.4274,66.04,-0.2378,-0.0268,0.211,1082.8619,0.089288,-489.968898,-489.960819,-489.959874,-490.002017,29.412,-1392.604995831,-1399.089046328,-1406.199350807,-1303.117192359 -gdb_27855,c1(nc(oc(=O)n1)O)N,2.09055,2.01082,1.02496,3.7372,60.93,-0.2663,-0.0349,0.2314,1039.3366,0.078712,-506.039208,-506.031732,-506.030788,-506.071294,27.59,-1288.120982277,-1294.094240448,-1300.612176431,-1204.362335975 -gdb_27856,c1c(nc([nH]c1=O)N)N,2.0172,1.88286,0.97508,4.7884,73.81,-0.2019,-0.0008,0.201,1129.9093,0.115662,-450.220453,-450.21256,-450.211616,-450.252455,31.034,-1525.916145336,-1534.294017995,-1542.590941993,-1422.252286045 -gdb_27857,c1c(nc(oc1=O)N)N,2.0839,1.89354,0.99261,5.0096,70.47,-0.2114,-0.0123,0.1991,1100.5742,0.102243,-470.096614,-470.088575,-470.087631,-470.128877,30.657,-1460.47699678,-1467.874700381,-1475.578628374,-1363.714481471 -gdb_27858,NC1=NC(N)=NC(=N)O1,2.09917,1.99472,1.02296,5.6678,70.98,-0.2172,-0.01,0.2073,1077.8975,0.102216,-466.256617,-466.248062,-466.247118,-466.290298,30.844,-1400.005209468,-1407.078490916,-1414.782418909,-1303.772311755 -gdb_27859,c1([nH]c(=O)nc(n1)N)N,2.03793,1.99362,1.00839,6.1023,68.58,-0.2342,-0.0065,0.2277,1084.7354,0.103864,-466.2893,-466.281293,-466.280349,-466.321667,30.176,-1420.514086115,-1427.931242495,-1435.635170488,-1323.456641576 -gdb_27860,c1(nc(oc(=O)n1)N)N,2.08692,2.01256,1.02453,6.1166,65.25,-0.248,-0.0175,0.2305,1058.0592,0.090157,-486.166465,-486.158038,-486.157094,-486.199976,29.836,-1355.704956595,-1361.970006451,-1369.080938439,-1266.102946485 -gdb_27861,NC1=[NH+]C([O-])=CC(=N)N1,1.98866,1.88902,0.96921,8.0683,75.38,-0.1728,-0.0145,0.1583,1133.3651,0.114783,-450.177281,-450.169239,-450.168294,-450.209608,31.192,-1498.825326788,-1507.109700606,-1515.405997095,-1395.365407922 -gdb_27862,NC1=NC(O)=CC(=N)O1,2.10143,1.88426,0.99372,5.3596,71.38,-0.2036,-0.0155,0.188,1098.6036,0.102333,-470.06621,-470.05848,-470.057535,-470.098272,29.793,-1441.398213144,-1448.989817026,-1456.69311751,-1344.509568526 -gdb_27863,NC1=NC(O)=NC(=N)N1,2.05106,1.99202,1.01098,3.7204,69.2,-0.219,-0.0134,0.2056,1082.5366,0.104598,-466.263412,-466.255913,-466.254968,-466.295307,28.929,-1404.269133123,-1412.005064075,-1419.708364559,-1306.915504336 -gdb_27864,NC1=NC(O)=NC(=N)O1,2.12681,1.99954,1.03061,2.9572,65.59,-0.2345,-0.0256,0.2089,1052.7456,0.091293,-486.13437,-486.12676,-486.125816,-486.166731,28.105,-1335.56505524,-1342.342779949,-1349.453711937,-1245.24140978 -gdb_27865,c1([nH]c(=O)nc(n1)O)N,2.0537,1.99411,1.01206,5.416,63.75,-0.2505,-0.0209,0.2296,1062.7333,0.092203,-486.166153,-486.158782,-486.157838,-486.197998,27.954,-1355.509173787,-1362.436873147,-1369.547805135,-1264.861733683 -gdb_27866,c1(nc(nc(=O)o1)O)N,2.10526,2.0127,1.02897,4.4869,60.53,-0.2651,-0.036,0.2291,1035.8717,0.078904,-506.040938,-506.033498,-506.032554,-506.073059,27.306,-1289.206572847,-1295.202421342,-1301.720357325,-1205.46988936 -gdb_27867,OC1=CC(O)=NC(=N)N1,2.07924,1.85161,0.97942,4.0572,69.78,-0.2048,-0.0162,0.1886,1105.0668,0.103479,-470.070576,-470.063205,-470.062261,-470.102371,28.8,-1444.1379174381,-1451.954797051,-1459.658725044,-1347.081727917 -gdb_27868,OC1=CC(=N)NC(O)=N1,2.02785,1.88967,0.97816,4.7585,70.03,-0.203,-0.0103,0.1926,1107.0452,0.103521,-470.071201,-470.063887,-470.062942,-470.102866,28.747,-1444.530110563,-1452.382758189,-1460.086058673,-1347.392344872 -gdb_27869,OC1=NC(O)=NC(=N)N1,2.05531,2.00484,1.01488,2.1159,64.5,-0.231,-0.0239,0.2071,1059.8776,0.092776,-486.143708,-486.136732,-486.135788,-486.175265,26.842,-1341.424734282,-1348.600299697,-1355.711231685,-1250.596571586 -gdb_27870,OC1=NC(O)=NC(=N)O1,2.09156,1.67202,0.93297,1.7396,64.2,-0.2687,-0.0484,0.2203,1126.1798,0.076031,-506.001352,-505.992922,-505.991978,-506.035466,29.632,-1264.366001573,-1269.740616158,-1276.258552141,-1181.879943523 -gdb_27871,OC1=NC(O)=NC(=O)O1,2.09379,1.69177,0.93572,1.2608,58.35,-0.2813,-0.0566,0.2247,1104.2231,0.065624,-525.910186,-525.902322,-525.901377,-525.943768,27.186,-1219.429454574,-1224.270686509,-1230.194998978,-1143.347125869 -gdb_27872,Cc1cc(cc(c1)C)C,1.74623,1.7462,0.88748,0.0001,95.45,-0.2278,0.0099,0.2378,1368.0127,0.18179,-350.046213,-350.036162,-350.035218,-350.084296,35.515,-2147.3288954011,-2159.6870576471,-2171.541957675,-2008.8564843711 -gdb_27873,Cc1cc(nc(c1)C)C,1.89045,1.71509,0.9145,1.801,91.18,-0.2382,-0.0132,0.225,1321.0868,0.170208,-366.100676,-366.090884,-366.08994,-366.137374,34.518,-2032.9007467241,-2044.5322535481,-2055.794157571,-1899.9366096961 -gdb_27874,Cc1cc(nc(n1)C)C,1.94708,1.76825,0.94283,1.835,86.44,-0.2366,-0.0269,0.2097,1274.813,0.15833,-382.157565,-382.147879,-382.146935,-382.194232,33.625,-1919.994934881,-1930.8037774061,-1941.472685424,-1793.3887190411 -gdb_27875,Cc1cc(nc(n1)N)C,2.01156,1.77585,0.95468,0.7634,84.05,-0.2186,-0.0195,0.1991,1232.9515,0.14827,-398.220695,-398.211547,-398.210603,-398.25547,33.286,-1811.005406707,-1821.2626688211,-1831.338580834,-1689.5893178061 -gdb_27876,Cc1cc(nc(n1)O)C,2.02125,1.77986,0.95762,2.6594,78.93,-0.2462,-0.0318,0.2144,1210.6645,0.136384,-418.098553,-418.089873,-418.088929,-418.132851,31.329,-1746.631140924,-1756.2935245061,-1765.7764405141,-1631.6532943631 -gdb_27877,Cc1cc(cc(c1)N)C,1.7829,1.75536,0.89512,1.3199,92.82,-0.1941,0.0129,0.207,1328.4403,0.171329,-366.096911,-366.08738,-366.086436,-366.13237,35.356,-2030.538175339,-2042.333462012,-2053.595366035,-1896.79655466 -gdb_27878,Cc1cc(cc(c1)N)N,1.80517,1.77954,0.90274,2.1725,89.91,-0.1836,0.0229,0.2065,1289.1841,0.160812,-382.147683,-382.138612,-382.137667,-382.181426,35.205,-1913.793890943,-1924.9886515031,-1935.656932012,-1785.352838787 -gdb_27879,Cc1cc(cc(n1)O)N,1.95441,1.77559,0.93633,2.5823,80.76,-0.2192,0.0041,0.2233,1215.6003,0.137534,-418.095185,-418.086828,-418.085883,-418.127961,32.351,-1744.5176906121,-1754.3827596011,-1763.8650481001,-1628.5847753531 -gdb_27880,Cc1cc(nc(n1)C)N,1.96993,1.80681,0.95394,2.8885,83.91,-0.2287,-0.0093,0.2194,1232.779,0.148198,-398.218419,-398.209313,-398.208369,-398.252825,33.354,-1809.577196223,-1819.860813715,-1829.936725728,-1687.929556501 -gdb_27881,Cc1cc(nc(n1)O)N,2.04224,1.82235,0.96915,3.0462,76.18,-0.2254,-0.0093,0.2161,1168.5738,0.126181,-434.160188,-434.152002,-434.151058,-434.192893,31.125,-1636.703486795,-1645.78667957,-1654.676599573,-1527.1033923641 -gdb_27882,Cc1cc(cc(c1)O)C,1.78937,1.75755,0.89651,1.2579,87.79,-0.2124,0.0058,0.2182,1305.072,0.158984,-385.975493,-385.966248,-385.965304,-386.010992,34.018,-1966.618226072,-1977.7044275751,-1988.373335593,-1839.639269886 -gdb_27883,Cc1cc(cc(n1)C)O,1.90417,1.75831,0.92459,2.007,83.5,-0.2413,-0.0017,0.2396,1257.2854,0.147442,-402.031693,-402.022677,-402.021732,-402.066608,32.884,-1853.2800605281,-1863.620781339,-1873.696065843,-1732.312013053 -gdb_27884,Cc1cc(cc(c1)O)N,1.81304,1.78149,0.90437,1.2418,84.96,-0.1943,0.0168,0.211,1265.5627,0.148421,-402.026769,-402.017971,-402.017027,-402.060504,33.906,-1850.1902062121,-1860.667723985,-1870.743635998,-1728.481698117 -gdb_27885,Cc1cc(cc(n1)N)O,1.94698,1.77496,0.9345,1.2733,80.85,-0.2074,0.0049,0.2123,1216.8107,0.137198,-418.089407,-418.080949,-418.080005,-418.122367,32.608,-1740.8919436101,-1750.69363419,-1760.1765501981,-1625.074490007 -gdb_27886,Cc1cc(cc(c1)O)O,1.81221,1.78984,0.90555,1.939,80.09,-0.2076,0.0104,0.2179,1242.6743,0.136005,-421.904211,-421.895664,-421.89472,-421.937794,32.632,-1785.554896685,-1795.301366473,-1804.7842824811,-1670.488571355 -gdb_27887,Cc1cc(cc(n1)O)O,1.95773,1.78034,0.93781,0.8258,75.94,-0.2284,-0.0044,0.2241,1192.7883,0.125257,-437.972151,-437.964117,-437.963173,-438.00477,30.805,-1679.5836868011,-1688.762888453,-1697.652808456,-1570.2898167621 -gdb_27888,Cc1cc(nc(c1)O)C,1.94265,1.73621,0.92732,1.401,83.66,-0.2246,-0.0121,0.2125,1256.2171,0.147925,-402.041132,-402.032263,-402.031318,-402.076045,32.482,-1859.2031179791,-1869.636082613,-1879.711367117,-1738.2338154861 -gdb_27889,Cc1cc(nc(n1)C)O,1.97779,1.81233,0.95688,0.6037,78.96,-0.2486,-0.0208,0.2278,1209.3932,0.136269,-418.099435,-418.090748,-418.089804,-418.133705,31.43,-1747.1846038621,-1756.8425948811,-1766.3255108891,-1632.1891870491 -gdb_27890,Cc1cc(nc(c1)O)N,1.98222,1.75538,0.93702,2.144,81.04,-0.2001,0.0006,0.2007,1216.0338,0.13753,-418.098047,-418.08962,-418.088676,-418.131488,32.272,-1746.31362137,-1756.1347647291,-1765.6176807371,-1630.797999596 -gdb_27891,Cc1cc(nc(n1)N)O,2.04245,1.82102,0.96884,1.1711,76.31,-0.2197,-0.0092,0.2105,1167.9896,0.126134,-434.162373,-434.154175,-434.153231,-434.195194,31.142,-1638.07459396,-1647.1502566271,-1656.0401766301,-1528.5472905731 -gdb_27892,Cc1cc(nc(c1)O)O,1.99233,1.76003,0.93995,0.0866,76.04,-0.2165,-0.0085,0.208,1192.4037,0.12542,-437.979655,-437.971579,-437.970635,-438.012978,30.615,-1684.292514337,-1693.4453606111,-1702.3352806141,-1575.440410634 -gdb_27893,Cc1cc(nc(n1)O)O,2.05295,1.82421,0.9717,1.8986,71.33,-0.2438,-0.0216,0.2222,1146.1582,0.114171,-454.039148,-454.031393,-454.030449,-454.071664,29.233,-1573.0207359301,-1581.48583234,-1589.782756338,-1470.0396064311 -gdb_27894,Cc1nc(nc(n1)C)C,1.9099,1.9099,0.97209,0.0001,81.34,-0.2555,-0.0327,0.2228,1229.7061,0.14653,-398.216442,-398.206858,-398.205914,-398.252913,32.694,-1808.33661093,-1818.3202791201,-1828.396191133,-1687.984777293 -gdb_27895,Cc1nc(nc(n1)N)C,1.97004,1.92458,0.98542,1.7327,78.78,-0.2447,-0.0192,0.2255,1186.5089,0.136253,-414.283546,-414.274228,-414.273284,-414.319162,32.547,-1701.840803522,-1711.102208853,-1720.585124861,-1587.329823657 -gdb_27896,Cc1nc(nc(n1)N)N,2.01196,1.95654,0.99849,1.5925,75.92,-0.2333,-0.0038,0.2295,1144.5374,0.12634,-430.349372,-430.34061,-430.339666,-430.383687,32.136,-1594.543039612,-1603.264159694,-1612.154079697,-1485.593044505 -gdb_27897,Cc1nc(cc(n1)O)N,1.9973,1.85549,0.96806,1.6825,76.2,-0.2288,-0.0026,0.2262,1167.8015,0.125905,-434.160089,-434.151784,-434.15084,-434.193533,31.258,-1636.6413634041,-1645.649882608,-1654.539802611,-1527.504998124 -gdb_27898,Cc1nc(cc(n1)O)O,2.00328,1.86357,0.97123,0.8598,71.32,-0.2502,-0.0145,0.2357,1144.5087,0.113934,-454.040529,-454.032634,-454.03169,-454.074315,29.317,-1573.8873258591,-1582.264571009,-1590.5614950071,-1471.70313279 -gdb_27899,Cc1nc(nc(n1)O)C,1.98538,1.92032,0.98803,1.4672,73.83,-0.2634,-0.0376,0.2258,1165.2185,0.124588,-434.158992,-434.150339,-434.149395,-434.194385,30.286,-1635.952986031,-1644.743132103,-1653.6330521061,-1528.039635792 -gdb_27900,Cc1nc(nc(n1)O)N,2.01338,1.96943,1.00175,1.4324,71.07,-0.2482,-0.0163,0.2319,1122.1737,0.114261,-450.226784,-450.218327,-450.217383,-450.260706,30.22,-1529.888904815,-1537.912862398,-1546.209786396,-1427.429862804 -gdb_27901,Cc1nc(nc(n1)O)O,2.04556,1.94888,1.00419,1.9068,66.33,-0.2716,-0.0332,0.2384,1101.6558,0.102631,-470.100388,-470.092699,-470.091755,-470.134034,27.95,-1462.845215746,-1470.462547497,-1478.16647549,-1366.950545384 -gdb_27902,c1c(cc(cc1N)N)N,1.81566,1.8156,0.91032,1.0027,86.7,-0.1817,0.0393,0.221,1250.3542,0.150276,-398.1987,-398.190046,-398.189102,-398.231059,35.04,-1797.203346252,-1807.770597812,-1817.846509825,-1674.271195607 -gdb_27903,c1c(nc(nc1N)N)N,2.05452,1.85478,0.97651,1.6811,78.09,-0.1989,0.0233,0.2223,1151.0861,0.127956,-430.340723,-430.332615,-430.331671,-430.372679,32.545,-1589.115714271,-1598.247225239,-1607.137145242,-1478.685425433 -gdb_27904,c1c(nc(nc1N)O)N,2.06609,1.86035,0.97993,3.9368,73.15,-0.2142,0.0138,0.2281,1128.2623,0.115863,-450.219619,-450.211853,-450.210909,-450.251401,30.863,-1525.39280283,-1533.850369132,-1542.14729313,-1421.590891559 -gdb_27905,c1c(cc(cc1N)O)N,1.82319,1.81828,0.91199,1.6573,81.85,-0.1876,0.0338,0.2214,1226.7761,0.137876,-418.077591,-418.069211,-418.068266,-418.109773,33.798,-1733.477297266,-1743.327933548,-1752.810222047,-1617.171641661 -gdb_27906,c1c(cc(nc1N)N)O,1.98635,1.79474,0.94427,1.2308,77.96,-0.1913,0.0228,0.2141,1177.0018,0.126809,-434.146649,-434.138619,-434.137675,-434.178573,32.352,-1628.2076424441,-1637.388726623,-1646.278646626,-1518.117463484 -gdb_27907,c1c(cc(cc1O)O)N,1.82849,1.82271,0.91355,1.3302,77.09,-0.1972,0.0287,0.2259,1203.4053,0.125425,-437.955904,-437.947778,-437.946834,-437.987929,32.582,-1669.388548078,-1678.510018902,-1687.3999389051,-1559.721937693 -gdb_27908,c1c(cc(nc1N)O)O,1.99825,1.8002,0.94767,1.1263,73.1,-0.2039,0.0144,0.2182,1152.8623,0.114775,-454.029462,-454.021812,-454.020868,-454.061164,30.661,-1566.9426837561,-1575.473668611,-1583.770592609,-1463.450761931 -gdb_27909,c1c(cc(nc1N)O)N,1.99428,1.79447,0.94595,2.3908,77.81,-0.1971,0.0209,0.218,1176.0289,0.127141,-434.151939,-434.143992,-434.143048,-434.183804,32.078,-1631.527165054,-1640.76033248,-1649.650252483,-1521.399963063 -gdb_27910,c1c(nc(nc1O)N)N,2.06293,1.86341,0.98002,1.0733,73.28,-0.2092,0.0156,0.2247,1127.0229,0.115887,-450.222696,-450.214943,-450.213999,-450.254462,30.865,-1527.323648023,-1535.789371942,-1544.08629594,-1423.511696608 -gdb_27911,c1c(cc(nc1O)O)N,2.00483,1.80046,0.94917,1.5794,72.95,-0.2125,0.0133,0.2258,1152.0452,0.115012,-454.034137,-454.026535,-454.025591,-454.065804,30.502,-1569.876288331,-1578.437393618,-1586.7343176161,-1466.362403691 -gdb_27912,c1c(nc(nc1O)O)N,2.07276,1.86894,0.98316,1.726,68.41,-0.226,0.0051,0.2311,1104.7507,0.1038,-470.100565,-470.09317,-470.092225,-470.132155,29.121,-1462.9562848391,-1470.758104236,-1478.46140472,-1365.771455973 -gdb_27913,c1c(nc(nc1O)N)O,2.07118,1.87055,0.98326,2.4104,68.5,-0.2213,0.0057,0.2271,1103.6628,0.103828,-470.103398,-470.096027,-470.095083,-470.134963,29.084,-1464.7340178361,-1472.550897449,-1480.254825442,-1367.533501245 -gdb_27914,c1(nc(nc(n1)O)N)N,2.04001,2.01819,1.01496,2.4634,68.05,-0.2395,0.0134,0.2528,1080.8096,0.104449,-466.292091,-466.284315,-466.283371,-466.324027,29.803,-1422.265463734,-1429.827574693,-1437.531502686,-1324.937562816 -gdb_27915,c1(nc(nc(n1)O)O)N,2.05458,2.01863,1.01822,0.0062,63.38,-0.2525,0.001,0.2536,1058.8594,0.092156,-486.168793,-486.161164,-486.16022,-486.201791,27.933,-1357.165797547,-1363.931599585,-1371.042531573,-1267.24187532 -gdb_27916,c1c(cc(cc1O)O)O,1.83118,1.831,0.91554,0.0006,72.2,-0.2134,0.0233,0.2368,1179.7949,0.113197,-457.834875,-457.827097,-457.826152,-457.866682,31.08,-1605.7126998121,-1614.163991024,-1622.460287513,-1502.646856598 -gdb_27917,c1c(cc(nc1O)O)O,2.00901,1.8053,0.95086,1.2863,68.21,-0.221,0.0049,0.2259,1129.288,0.102718,-473.91062,-473.903344,-473.9024,-473.942117,28.95,-1504.639197673,-1512.5163181501,-1520.2202461431,-1407.756200636 -gdb_27918,c1c(nc(nc1O)O)O,2.07992,1.87697,0.98662,1.4057,63.65,-0.2432,-0.0069,0.2363,1081.5795,0.091933,-489.980467,-489.973556,-489.972612,-490.011775,27.083,-1399.864647452,-1407.081628461,-1414.192560449,-1309.240425181 -gdb_27919,c1(nc(nc(n1)O)O)O,2.06485,2.02195,1.02159,2.7396,58.66,-0.2825,-0.0167,0.2658,1037.6031,0.080861,-506.042677,-506.036022,-506.035078,-506.073878,25.508,-1290.2978109981,-1296.786254058,-1303.304190041,-1205.983819231 -gdb_27920,Cc1c(cc([nH]1)N)C=O,2.4339,1.3279,0.86614,5.4453,81.7,-0.1969,-0.0199,0.177,1290.7876,0.136302,-418.06497,-418.055846,-418.054901,-418.099037,32.984,-1725.5575061771,-1734.941275763,-1744.423564262,-1610.434705037 -gdb_27921,Cc1c(cc(o1)N)C=O,2.53284,1.33343,0.87926,4.0739,77.75,-0.1986,-0.0353,0.1633,1259.6447,0.123664,-437.936546,-437.927745,-437.926801,-437.970078,31.868,-1657.2412288561,-1665.9391311051,-1674.8290511081,-1548.5202745341 -gdb_27922,Cc1c(cc([nH]1)O)C=O,2.45175,1.33276,0.86808,4.7004,77.06,-0.1993,-0.0229,0.1764,1262.8638,0.123798,-437.943559,-437.934717,-437.933773,-437.977198,32.123,-1661.6419494731,-1670.314123853,-1679.204043856,-1552.988138614 -gdb_27923,Cc1c(nc(o1)N)C=O,2.47841,1.41385,0.90607,5.3926,73.21,-0.221,-0.0415,0.1796,1216.3997,0.112348,-454.000802,-453.992318,-453.991374,-454.033969,30.657,-1548.9582758161,-1556.965918165,-1565.2628421631,-1446.3856546761 -gdb_27924,Cc1c(nc([nH]1)O)C=O,2.40205,1.41756,0.89645,5.9843,72.71,-0.2211,-0.0317,0.1894,1218.3228,0.112761,-454.008429,-454.000038,-453.999094,-454.041576,30.45,-1553.744286959,-1561.810287645,-1570.1072116431,-1451.1591156391 -gdb_27925,Cc1c(nc(o1)O)C=O,2.47851,1.42208,0.90873,3.6532,68.26,-0.2394,-0.0495,0.1898,1191.7485,0.10027,-473.877686,-473.869579,-473.868635,-473.910627,29.032,-1483.972816267,-1491.328476765,-1499.032404758,-1387.995942226 -gdb_27926,Cc1cc(c([nH]1)C)C=O,2.40881,1.31793,0.861,5.805,85.37,-0.2107,-0.021,0.1897,1328.3574,0.14711,-402.02012,-402.010804,-402.00986,-402.054664,33.273,-1846.0178988711,-1856.1703669821,-1866.246278995,-1724.8170455571 -gdb_27927,Cc1cc(c(o1)C)C=O,2.4994,1.31929,0.87287,3.5303,80.77,-0.2256,-0.0383,0.1874,1299.3372,0.134454,-421.890159,-421.881158,-421.880214,-421.924131,32.025,-1776.7371402171,-1786.1987209191,-1795.6816369271,-1661.914915888 -gdb_27928,Cc1cc(c([nH]1)N)C=O,2.49115,1.31303,0.86597,6.0199,82.57,-0.1933,-0.0138,0.1794,1297.2529,0.136271,-418.06692,-418.057899,-418.056955,-418.100483,33.116,-1726.7811487271,-1736.2295517401,-1745.7124677481,-1611.3420830511 -gdb_27929,Cc1cc(c(o1)N)C=O,2.59603,1.31398,0.87778,4.5802,78.63,-0.2009,-0.023,0.178,1268.6089,0.123669,-437.940731,-437.932002,-437.931058,-437.974047,31.94,-1659.8673540211,-1668.6104369181,-1677.5003569211,-1551.010857755 -gdb_27930,Cc1cc(c([nH]1)O)C=O,3.94568,1.17088,0.90804,4.0188,77.43,-0.1987,-0.0265,0.1721,1233.4302,0.124733,-437.960014,-437.951894,-437.950949,-437.992526,30.438,-1671.9676100681,-1681.092845946,-1689.98213844,-1562.606596566 -gdb_27931,Cc1c(nc([nH]1)C)C=O,2.36244,1.39364,0.88624,7.2201,80.9,-0.2293,-0.0283,0.201,1284.7803,0.135469,-418.077363,-418.068265,-418.067321,-418.111588,32.134,-1733.334225214,-1742.734310034,-1752.217226042,-1618.310570496 -gdb_27932,Cc1c(nc(o1)C)C=O,2.44374,1.39395,0.89755,5.0294,76.35,-0.2472,-0.0454,0.2018,1257.4231,0.122826,-437.949009,-437.94016,-437.939216,-437.982937,30.944,-1665.061873523,-1673.72965534,-1682.619575343,-1556.589412765 -gdb_27933,Cc1[nH]c(c(n1)C=O)N,2.44343,1.38715,0.89119,7.5981,78.42,-0.2096,-0.02,0.1896,1253.7238,0.124569,-434.124031,-434.11521,-434.114266,-434.157527,31.968,-1614.014643882,-1622.699368442,-1631.589288445,-1504.91090907 -gdb_27934,Cc1nc(c(o1)N)C=O,2.53945,1.38599,0.90227,6.1859,74.53,-0.2184,-0.0288,0.1896,1226.8882,0.111927,-453.999131,-453.990545,-453.989601,-454.032416,30.91,-1547.909708277,-1555.853344708,-1564.150268706,-1445.411133199 -gdb_27935,c1c(c([nH]c1O)N)C=O,2.53555,1.3268,0.87283,4.8194,73.97,-0.1855,-0.0163,0.1692,1232.339,0.112899,-453.989548,-453.980923,-453.979979,-454.022564,31.968,-1541.8962895301,-1549.81545311,-1558.112377108,-1439.228914531 -gdb_27936,C(=O)c1c([nH]c(n1)O)N,2.48436,1.41011,0.90125,6.3396,69.93,-0.2048,-0.0235,0.1813,1187.7647,0.101859,-470.054555,-470.046393,-470.045449,-470.087177,30.26,-1434.084595749,-1441.405115743,-1449.1090437361,-1337.547356171 -gdb_27937,C(=O)c1c(oc(n1)O)N,2.57872,1.41225,0.91325,4.877,65.99,-0.214,-0.0331,0.1809,1161.6741,0.089274,-489.92635,-489.918424,-489.91748,-489.958852,29.046,-1365.9057428991,-1372.485802273,-1379.596734261,-1276.030766374 -gdb_27938,c1c(c([nH]c1N)N)C=O,2.51541,1.32195,0.87081,5.3636,78.56,-0.1854,-0.0128,0.1726,1260.4961,0.125429,-434.111431,-434.102545,-434.101601,-434.144793,32.803,-1606.108030482,-1614.7519669571,-1623.64188696,-1496.920209464 -gdb_27939,c1c(c(oc1N)N)C=O,2.60873,1.32169,0.88201,5.5955,74.48,-0.2027,-0.0224,0.1803,1234.8552,0.112487,-453.985324,-453.976646,-453.975702,-454.018681,31.773,-1539.2456915141,-1547.131597117,-1555.428521115,-1436.792297084 -gdb_27940,c1c(c([nH]c1N)O)C=O,2.56731,1.31436,0.87197,4.4516,74,-0.1929,-0.0174,0.1754,1240.1244,0.112984,-453.989843,-453.981285,-453.980341,-454.022897,31.628,-1542.0814046851,-1550.042611368,-1558.339535366,-1439.437875028 -gdb_27941,C(=O)c1c(oc(n1)N)N,2.57629,1.40416,0.91068,6.1144,70.97,-0.2021,-0.0267,0.1754,1186.5668,0.101499,-470.049131,-470.040883,-470.039939,-470.081844,30.433,-1430.680986933,-1437.947541153,-1445.651469146,-1334.200850674 -gdb_27942,C(=O)c1c([nH]c(n1)N)O,2.51672,1.39597,0.89953,6.2415,70.4,-0.2055,-0.0228,0.1827,1194.1576,0.10162,-470.05095,-470.042757,-470.041812,-470.083588,30.336,-1431.822425804,-1439.123493019,-1446.826793503,-1335.29522637 -gdb_27943,c1c(c([nH]c1O)O)C=O,2.5879,1.31925,0.87381,3.841,69.29,-0.1932,-0.0196,0.1735,1212.1934,0.100392,-473.867654,-473.859314,-473.85837,-473.900429,30.862,-1477.6776459791,-1484.88709688,-1492.591024873,-1381.596605444 -gdb_27944,Cc1cccc(c1)C=O,3.589,1.12495,0.86105,3.624,86.59,-0.2516,-0.0598,0.1918,1303.8478,0.136841,-384.781389,-384.773197,-384.772253,-384.815299,29.978,-1845.15883905,-1855.1287020421,-1864.61161805,-1730.553732835 -gdb_27945,Cc1cc(ccn1)C=O,3.82543,1.12319,0.87294,2.0932,81.5,-0.2612,-0.0794,0.1818,1272.0297,0.12498,-400.828332,-400.820276,-400.819331,-400.861789,29.052,-1726.0118226931,-1735.177846656,-1744.06713915,-1617.499828868 -gdb_27946,Cc1cc(cnc1)C=O,3.69781,1.13678,0.87419,4.2514,81.75,-0.2525,-0.0704,0.182,1272.5923,0.125134,-400.826734,-400.818651,-400.817707,-400.860298,29.008,-1725.0090633111,-1734.1581445311,-1743.048064534,-1616.5642129491 -gdb_27947,Cc1ccnc(c1)C=O,3.73421,1.13846,0.87721,5.4303,81.88,-0.2498,-0.068,0.1819,1271.1227,0.124868,-400.823269,-400.81516,-400.814216,-400.857011,29.065,-1722.834744626,-1731.9675106121,-1740.857430615,-1614.5015908661 -gdb_27948,Cc1cc(ncn1)C=O,3.16159,1.28539,0.91903,1.797,76.15,-0.2606,-0.0893,0.1713,1203.6532,0.113276,-416.880391,-416.872452,-416.871507,-416.913817,28.103,-1610.07514238,-1618.4254046431,-1626.7217011321,-1507.9210697431 -gdb_27949,Cc1cccc(n1)C=O,3.50655,1.19866,0.89825,3.716,81.77,-0.2521,-0.0688,0.1832,1245.8226,0.125002,-400.831511,-400.823462,-400.822518,-400.865118,29.083,-1728.006673804,-1737.1770903301,-1746.067010333,-1619.588806329 -gdb_27950,Cc1nccc(n1)C=O,3.03608,1.34145,0.93574,3.1967,76.65,-0.2555,-0.089,0.1664,1187.4405,0.112809,-416.874593,-416.86658,-416.865636,-416.908157,28.275,-1606.436845198,-1614.740671795,-1623.037595793,-1504.369368803 -gdb_27951,Cc1cncc(n1)C=O,3.61401,1.20736,0.91011,3.3627,77.65,-0.2515,-0.0841,0.1674,1217.3479,0.113036,-416.87366,-416.865699,-416.864755,-416.907039,28.23,-1605.851379301,-1614.1878363661,-1622.484760364,-1503.667813741 -gdb_27952,Cc1ccnc(n1)C=O,2.94375,1.37507,0.9427,4.6413,76.5,-0.2563,-0.0777,0.1786,1183.062,0.112955,-416.876132,-416.868114,-416.86717,-416.909921,28.224,-1607.402581549,-1615.703270601,-1624.000194599,-1505.476294679 -gdb_27953,Cc1ncnc(n1)C=O,3.89934,1.20963,0.92851,3.2054,70.97,-0.2685,-0.0977,0.1708,1183.0623,0.101075,-432.928594,-432.920598,-432.919654,-432.96289,27.337,-1491.718787363,-1499.14410136,-1506.848029353,-1396.488021523 -gdb_27954,c1cc(cc(c1)N)C=O,3.65159,1.13662,0.86747,4.6162,84.18,-0.2154,-0.0547,0.1606,1263.23,0.126199,-400.832271,-400.824524,-400.82358,-400.864423,29.888,-1728.483580644,-1737.843504888,-1746.733424891,-1619.152687574 -gdb_27955,c1cnc(cc1C=O)N,3.90398,1.13781,0.88155,3.4546,79.32,-0.2258,-0.0717,0.1541,1229.07,0.114572,-416.886375,-416.878787,-416.877843,-416.918484,28.835,-1613.830156236,-1622.400674158,-1630.697598156,-1510.849654246 -gdb_27956,c1c(cncc1N)C=O,3.77358,1.14724,0.88042,5.3448,79.72,-0.2279,-0.0663,0.1616,1232.5576,0.114429,-416.877124,-416.869461,-416.868517,-416.909294,28.92,-1608.025070477,-1616.548525224,-1624.845449222,-1505.082846536 -gdb_27957,c1cnc(cc1N)C=O,3.81473,1.15035,0.88429,6.7266,79.48,-0.2395,-0.0607,0.1788,1229.652,0.114329,-416.877607,-416.869949,-416.869004,-416.909823,28.997,-1608.3281573241,-1616.8547496161,-1625.151046105,-1505.414798797 -gdb_27958,c1c(ncnc1N)C=O,4.08916,1.15372,0.90007,5.881,74.39,-0.2511,-0.0766,0.1745,1194.5361,0.102602,-432.936109,-432.928476,-432.927532,-432.968439,28.103,-1496.434517498,-1504.087617262,-1511.791545255,-1399.970068964 -gdb_27959,c1cc(nc(c1)N)C=O,2.93832,1.36667,0.93336,4.7621,80.14,-0.227,-0.0638,0.1632,1177.4788,0.114399,-416.883994,-416.876396,-416.875451,-416.916155,28.912,-1612.336057307,-1620.900300139,-1629.196596628,-1509.388185785 -gdb_27960,c1cnc(nc1C=O)N,3.14405,1.35442,0.94684,2.7765,74.57,-0.2391,-0.0807,0.1584,1146.1108,0.102549,-432.939234,-432.9316,-432.930656,-432.971597,28.112,-1498.395483123,-1506.047955378,-1513.751883371,-1401.951742386 -gdb_27961,c1c(nc(cn1)N)C=O,3.02064,1.37045,0.9432,3.5435,76.19,-0.2394,-0.0789,0.1605,1150.5864,0.102417,-432.92693,-432.919378,-432.918434,-432.959136,28.1,-1490.674612387,-1498.37854038,-1506.082468373,-1394.132352737 -gdb_27962,c1cnc(nc1N)C=O,3.74683,1.22594,0.92398,6.4282,74.29,-0.2495,-0.0694,0.1801,1172.3998,0.102599,-432.937431,-432.929827,-432.928882,-432.969706,28.118,-1497.264084396,-1504.935381921,-1512.638682405,-1400.765122867 -gdb_27963,c1nc(nc(n1)N)C=O,4.01921,1.22683,0.93992,5.0605,68.6,-0.2613,-0.0862,0.1751,1138.8047,0.090879,-448.996833,-448.98912,-448.988175,-449.029554,27.176,-1385.93520267,-1392.648921461,-1399.75922594,-1296.093484122 -gdb_27964,c1cc(cc(c1)O)C=O,3.67956,1.13715,0.86869,4.0824,79.04,-0.2359,-0.0606,0.1753,1239.1637,0.113808,-420.709916,-420.702462,-420.701518,-420.741892,28.529,-1663.9756554441,-1672.6308870811,-1680.9278110791,-1561.2718849231 -gdb_27965,c1cnc(cc1C=O)O,3.95395,1.1384,0.88391,1.8272,74,-0.2497,-0.0799,0.1698,1204.504,0.102602,-436.767901,-436.760718,-436.759774,-436.799781,27.028,-1551.7575934651,-1559.693699788,-1567.397627781,-1455.370956047 -gdb_27966,c1c(cncc1O)C=O,3.81024,1.14462,0.8802,4.3462,74.68,-0.2501,-0.0741,0.1759,1209.271,0.102037,-436.753244,-436.745872,-436.744928,-436.785245,27.541,-1542.5601940521,-1550.3777011741,-1558.081629167,-1446.249485223 -gdb_27967,c1cnc(cc1O)C=O,3.055,1.30834,0.91604,4.7875,74.04,-0.2547,-0.0695,0.1852,1172.7255,0.102338,-436.75996,-436.752708,-436.751764,-436.791846,27.325,-1546.7745444961,-1554.667352698,-1562.371280691,-1450.391672132 -gdb_27968,c1c(ncnc1O)C=O,3.29747,1.29746,0.9311,2.4177,68.67,-0.2678,-0.0889,0.1789,1140.2614,0.091071,-452.82119,-452.814156,-452.813212,-452.853027,25.92,-1436.5927492221,-1443.733174133,-1450.844106121,-1346.5565028841 -gdb_27969,c1cc(nc(c1)O)C=O,3.628,1.21027,0.90752,2.5192,74.59,-0.2495,-0.0737,0.1759,1181.3222,0.102622,-436.770724,-436.763561,-436.762617,-436.80253,27.067,-1553.529051372,-1561.477707875,-1569.181635868,-1457.095978288 -gdb_27970,c1cnc(nc1C=O)O,3.85108,1.21307,0.92249,0.5293,68.82,-0.2671,-0.0935,0.1737,1149.0239,0.090989,-452.820321,-452.813284,-452.81234,-452.85216,25.931,-1436.047443901,-1443.1859862851,-1450.296918273,-1346.0124525811 -gdb_27971,c1c(nc(cn1)O)C=O,3.73061,1.22088,0.91985,2.8299,70.7,-0.2586,-0.0887,0.1699,1152.9151,0.090529,-452.811017,-452.80391,-452.802966,-452.842863,26.248,-1430.209100165,-1437.303716919,-1444.414648907,-1340.178501408 -gdb_27972,c1cnc(nc1O)C=O,3.06452,1.38983,0.95618,3.3178,69.27,-0.2614,-0.0825,0.1789,1119.161,0.090853,-452.81797,-452.810902,-452.809957,-452.849905,25.995,-1434.572170242,-1441.691259847,-1448.801564326,-1344.597419786 -gdb_27973,c1nc(nc(n1)O)C=O,4.09493,1.22142,0.9408,3.4421,63.61,-0.2722,-0.1001,0.1721,1118.72,0.079226,-468.870199,-468.863224,-468.86228,-468.90221,24.909,-1318.7421664591,-1325.030434148,-1331.548370131,-1235.192480654 -gdb_27974,CC1=CN(C=O)C(=N)N1,3.61768,1.21482,0.91461,6.7039,77.11,-0.1934,-0.0101,0.1833,1226.7413,0.123927,-434.115329,-434.106471,-434.105527,-434.149167,31.73,-1608.554060564,-1617.215567291,-1626.105487294,-1499.66493383 -gdb_27975,CC1=CN(C=O)C(=N)O1,3.71241,1.22965,0.92904,5.8335,73.07,-0.2164,-0.0212,0.1952,1197.9538,0.112029,-453.991683,-453.98348,-453.982535,-454.024651,29.792,-1543.2360212451,-1551.419993623,-1559.716290112,-1440.538525814 -gdb_27976,Cc1cn(c(=O)[nH]1)C=O,3.66545,1.22036,0.9208,6.7214,71.58,-0.2145,-0.0221,0.1924,1204.6747,0.112478,-454.026676,-454.018299,-454.017355,-454.059756,30.212,-1565.1944436821,-1573.269229494,-1581.566153492,-1462.567229259 -gdb_27977,Cc1cn(c(=O)o1)C=O,3.79563,1.23344,0.93634,6.4269,67.63,-0.2371,-0.0353,0.2018,1175.8914,0.100067,-473.89882,-473.890784,-473.88984,-473.93168,28.668,-1497.2345914731,-1504.63480511,-1512.3387331031,-1401.206889203 -gdb_27978,NC1=CN(C=O)C(=N)N1,2.70063,1.40489,0.9268,5.9461,73.8,-0.1896,-0.0107,0.1789,1179.9872,0.114218,-450.170788,-450.162619,-450.161674,-450.203386,30.802,-1494.750910851,-1502.955591026,-1511.251887515,-1391.461046924 -gdb_27979,NC1=CN(C=O)C(=N)O1,3.77321,1.24269,0.93596,6.724,69.6,-0.2002,-0.014,0.1862,1158.0114,0.101026,-470.037305,-470.0292,-470.028256,-470.07007,29.781,-1423.260065499,-1430.616353506,-1438.320281499,-1326.812559708 -gdb_27980,c1c([nH]c(=O)n1C=O)N,3.72272,1.23024,0.92669,7.4281,68.15,-0.2027,-0.0167,0.1859,1165.9292,0.101651,-470.070833,-470.062658,-470.061713,-470.103561,29.979,-1444.299187251,-1451.611549628,-1459.314850112,-1347.828463627 -gdb_27981,c1c(oc(=O)n1C=O)N,3.86345,1.2467,0.94355,7.1308,64.33,-0.2142,-0.0292,0.1851,1135.7204,0.089036,-489.944946,-489.936998,-489.936054,-489.977587,28.719,-1377.5749002631,-1384.141154439,-1391.252086427,-1287.787147489 -gdb_27982,OC1=CN(C=O)C(=N)N1,2.70617,1.40441,0.92711,5.6157,68.96,-0.201,-0.0174,0.1836,1157.2986,0.101208,-470.043957,-470.035876,-470.034931,-470.076576,29.955,-1427.434255367,-1434.80560359,-1442.508904074,-1330.895133262 -gdb_27983,OC1=CN(C=O)C(=N)O1,3.7921,1.24373,0.93656,5.0545,64.49,-0.2107,-0.0203,0.1905,1133.3203,0.088156,-489.913604,-489.905499,-489.904555,-489.946686,28.887,-1357.9075131851,-1364.375248448,-1371.4861804361,-1268.39649188 -gdb_27984,c1c([nH]c(=O)n1C=O)O,3.73051,1.22907,0.92645,6.0792,63.38,-0.2158,-0.0234,0.1925,1142.3924,0.088592,-489.944406,-489.936293,-489.935349,-489.977196,29.169,-1377.2360454031,-1383.698760594,-1390.809692582,-1287.54179147 -gdb_27985,c1c(oc(=O)n1C=O)O,3.87973,1.24763,0.94405,5.1521,59.28,-0.2278,-0.0365,0.1913,1111.3781,0.07634,-509.821133,-509.813298,-509.812354,-509.853823,27.687,-1312.152066941,-1317.90067689,-1324.418612873,-1229.132626241 -gdb_27986,Cc1cc(cn1C=O)N,2.4691,1.39705,0.89818,3.388,81.88,-0.1927,-0.0249,0.1678,1252.6991,0.136709,-418.066743,-418.058099,-418.057155,-418.099757,32.459,-1726.670079634,-1736.3550535401,-1745.8379695481,-1610.8865115171 -gdb_27987,Cc1cc(cn1C=O)O,2.47925,1.39746,0.89872,4.3817,76.7,-0.2053,-0.0314,0.1739,1228.2959,0.124033,-437.94258,-437.93408,-437.933136,-437.975547,31.48,-1661.0276181621,-1669.91440062,-1678.804320623,-1551.952121255 -gdb_27988,Cc1cc(n(c1)C=O)C,2.4316,1.38606,0.89261,2.8695,84.25,-0.2154,-0.0314,0.184,1292.1669,0.147439,-402.020936,-402.012043,-402.011099,-402.05445,32.607,-1846.529946215,-1856.9478506331,-1867.023762646,-1724.682758631 -gdb_27989,Cc1cn(c(n1)C)C=O,2.5445,1.39141,0.90969,1.3486,79.33,-0.2313,-0.0454,0.186,1256.2601,0.135712,-418.082848,-418.074045,-418.073101,-418.116436,31.601,-1736.7761120791,-1746.3613120541,-1755.844228062,-1621.352734128 -gdb_27990,Cc1cc(n(c1)C=O)N,2.5026,1.38663,0.90013,3.8339,80.47,-0.2011,-0.0253,0.1758,1259.4577,0.136465,-418.066338,-418.057533,-418.056589,-418.099712,32.412,-1726.415938489,-1735.999883446,-1745.482799454,-1610.858273612 -gdb_27991,Cc1cn(c(n1)N)C=O,2.62612,1.39488,0.9182,2.3166,75.92,-0.2136,-0.0378,0.1759,1222.7125,0.125104,-434.133381,-434.124843,-434.123899,-434.166515,31.238,-1619.881853032,-1628.744162639,-1637.634082642,-1510.550959962 -gdb_27992,Cc1cc(n(c1)C=O)O,3.82206,1.20122,0.91917,2.7631,76.38,-0.2011,-0.039,0.162,1221.6852,0.124363,-437.951645,-437.943487,-437.942543,-437.984269,30.639,-1666.715987247,-1675.817377783,-1684.707297786,-1557.425254753 -gdb_27993,Cc1cn(c(n1)O)C=O,3.97658,1.2317,0.94591,3.8229,71.46,-0.2234,-0.0521,0.1712,1179.1041,0.113058,-454.016332,-454.008444,-454.0075,-454.048724,29.226,-1558.703490586,-1567.085128299,-1575.382052297,-1455.644549971 -gdb_27994,Cc1nc(cn1C=O)N,2.59601,1.40333,0.91697,1.9056,77.25,-0.1997,-0.0393,0.1604,1215.6571,0.125083,-434.132008,-434.123489,-434.122545,-434.165047,31.413,-1619.020283175,-1627.894515453,-1636.784435456,-1509.62977675 -gdb_27995,Cc1nc(cn1C=O)O,2.61041,1.40512,0.91868,2.9476,72.02,-0.2165,-0.0472,0.1693,1190.7353,0.11281,-454.010993,-454.002804,-454.001859,-454.043799,30.019,-1555.353220035,-1563.545977539,-1571.8422740281,-1452.554068146 -gdb_27996,c1c(cn(c1N)C=O)O,2.55212,1.39876,0.9064,5.3257,72.92,-0.1941,-0.0248,0.1693,1195.6746,0.113015,-453.987939,-453.979493,-453.978548,-454.020813,31.358,-1540.886627549,-1548.91811524,-1557.214411729,-1438.130146272 -gdb_27997,c1c(cn(c1N)C=O)N,2.54049,1.39849,0.90581,4.473,78.06,-0.1843,-0.0186,0.1657,1220.0961,0.125722,-434.112072,-434.103511,-434.102567,-434.144954,32.294,-1606.510263751,-1615.358140651,-1624.248060654,-1497.021238413 -gdb_27998,c1c(nc(n1C=O)N)N,2.68128,1.40678,0.92545,3.1278,73.8,-0.1892,-0.0303,0.1589,1182.4368,0.114425,-450.182582,-450.174297,-450.173353,-450.215221,31.128,-1502.151751997,-1510.283641128,-1518.580565126,-1398.887615939 -gdb_27999,c1c(cn(c1O)C=O)N,2.59692,1.39673,0.90929,4.4706,73.66,-0.1864,-0.0175,0.1689,1196.7364,0.113069,-453.990407,-453.981994,-453.98105,-454.023184,31.502,-1542.435319761,-1550.487515249,-1558.784439247,-1439.617970111 -gdb_28000,c1c(nc(n1C=O)O)N,4.07225,1.24692,0.95544,4.002,69.51,-0.1985,-0.0442,0.1544,1135.5118,0.102298,-470.06667,-470.059018,-470.058074,-470.098588,29.102,-1441.686867284,-1449.327416868,-1457.031344861,-1344.70786137 -gdb_28001,c1c(nc(n1C=O)N)O,2.69656,1.40871,0.92723,3.9191,68.54,-0.2029,-0.038,0.1649,1157.561,0.102098,-470.06149,-470.053499,-470.052554,-470.093943,29.791,-1438.436370664,-1445.864194697,-1453.567495181,-1341.793082065 -gdb_28002,c1c(cn(c1O)C=O)O,2.60848,1.39707,0.9098,5.4388,68.55,-0.1964,-0.0237,0.1727,1172.482,0.100309,-473.865983,-473.85766,-473.856716,-473.898787,30.599,-1476.6290784401,-1483.849196994,-1491.553124987,-1380.566235666 -gdb_28003,c1c(nc(n1C=O)O)O,4.08974,1.249,0.9568,2.2224,63.93,-0.2135,-0.0528,0.1607,1109.988,0.090085,-489.94566,-489.938344,-489.9374,-489.97737,27.625,-1378.022941689,-1384.985781553,-1392.096713541,-1287.650978036 -gdb_28004,Cc1cn(cc1C)C=O,3.42792,1.10815,0.84619,2.9112,84.65,-0.221,-0.0288,0.1922,1345.7969,0.147173,-402.021316,-402.012326,-402.011382,-402.055008,32.771,-1846.768399635,-1857.12543568,-1867.2013476931,-1725.032908653 -gdb_28005,Cc1cn(cc1N)C=O,3.56009,1.11087,0.85205,3.5327,82.68,-0.1976,-0.0217,0.1759,1310.6638,0.136435,-418.067566,-418.058796,-418.057851,-418.100831,32.608,-1727.186519541,-1736.792427313,-1746.2747158121,-1611.560456183 -gdb_28006,Cc1cn(cc1O)C=O,3.58818,1.11199,0.85342,4.392,77.71,-0.2112,-0.028,0.1832,1288.9485,0.12366,-437.943525,-437.934826,-437.933882,-437.976911,31.673,-1661.6206141671,-1670.382522334,-1679.272442337,-1552.808043531 -gdb_28007,c1c(c(cn1C=O)N)N,3.70134,1.11332,0.85833,3.8614,79.8,-0.1999,-0.016,0.184,1273.889,0.12596,-434.113529,-434.105047,-434.104102,-434.146383,32.09,-1607.424544364,-1616.321994475,-1625.211286969,-1497.917948774 -gdb_28008,c1c(c(cn1C=O)O)N,3.72306,1.11709,0.86009,3.0477,75.16,-0.1984,-0.0197,0.1787,1250.7915,0.113089,-453.989756,-453.981364,-453.98042,-454.022492,31.506,-1542.026811402,-1550.092184579,-1558.389108577,-1439.183733883 -gdb_28009,c1c(c(cn1C=O)O)O,3.76587,1.11823,0.86221,2.3174,69.98,-0.2145,-0.0261,0.1884,1226.7988,0.100621,-473.866783,-473.858613,-473.857669,-473.899402,30.325,-1477.13108564,-1484.447213071,-1492.151141064,-1380.952153701 -gdb_28010,Cc1ccn(c1)C2CC2,5.20249,0.93677,0.85226,1.8261,88.19,-0.196,0.0471,0.2431,1419.8167,0.171663,-366.033518,-366.02478,-366.023836,-366.06814,32.983,-1990.758497302,-2003.0513986121,-2014.313302635,-1856.4916515901 -gdb_28011,Cc1cn(cn1)C2CC2,4.81619,0.99921,0.87277,3.6358,82.61,-0.2115,0.0331,0.2446,1362.6969,0.160701,-382.098844,-382.090403,-382.089459,-382.132545,31.44,-1883.146978892,-1894.737070122,-1905.40597814,-1754.679571358 -gdb_28012,c1cn(cc1N)C2CC2,4.6365,1.00215,0.86275,1.8357,83.86,-0.1722,0.0483,0.2206,1354.4179,0.161028,-382.079854,-382.071368,-382.070423,-382.113224,32.72,-1871.230582982,-1882.792436307,-1893.460716816,-1742.555469969 -gdb_28013,c1c(ncn1C2CC2)N,4.98389,1.00175,0.87607,3.1831,79.33,-0.1816,0.0346,0.2162,1323.8106,0.150019,-398.146268,-398.13808,-398.137136,-398.179382,31.249,-1764.301794364,-1775.161465118,-1785.237377131,-1641.843413014 -gdb_28014,c1cn(cc1O)C2CC2,4.66983,1.00332,0.86421,1.7441,79.26,-0.184,0.0434,0.2274,1326.8761,0.148464,-401.957811,-401.949532,-401.948587,-401.991004,31.763,-1806.91844059,-1817.721635534,-1827.796920038,-1684.869822617 -gdb_28015,c1c(ncn1C2CC2)O,5.04299,1.00239,0.87758,3.1811,74.75,-0.1964,0.0281,0.2245,1296.0859,0.137788,-418.027289,-418.019466,-418.018522,-418.060086,29.941,-1701.912339548,-1712.1124983431,-1721.595414351,-1585.992601978 -gdb_28016,Cc1cc(c[nH]1)CC#C,3.77197,0.93428,0.8008,2.5492,85.55,-0.1973,0.0434,0.2407,1445.7749,0.146981,-364.822563,-364.813324,-364.81238,-364.857471,34.025,-1858.7249561211,-1868.9263699341,-1879.002281947,-1738.008539755 -gdb_28017,Cc1cc(co1)CC#C,3.927,0.93505,0.80539,0.5971,81.18,-0.2144,0.0203,0.2346,1421.8265,0.134573,-384.69266,-384.683765,-384.682821,-384.727078,32.515,-1789.4805929891,-1799.0093171541,-1808.492233162,-1675.1942613461 -gdb_28018,Cc1cc(c[nH]1)CC#N,3.88634,0.92066,0.80512,5.5902,80.62,-0.211,0.0282,0.2392,1418.8872,0.136882,-380.932503,-380.923684,-380.922739,-380.967148,31.796,-1779.1091242371,-1788.6849115771,-1798.167200076,-1664.6050469711 -gdb_28019,Cc1cc(co1)CC#N,4.02491,0.92624,0.80691,3.7409,76.32,-0.2284,0.0054,0.2338,1395.1373,0.124384,-400.801155,-400.792653,-400.791709,-400.835375,30.366,-1708.9580106001,-1717.844165549,-1726.734085552,-1600.9248061421 -gdb_28020,Cc1[nH]cc(n1)CC#C,5.87405,0.8784,0.7714,3.2868,80.92,-0.2123,0.0337,0.246,1446.3337,0.135447,-380.888442,-380.879392,-380.878448,-380.923148,32.761,-1751.460450188,-1760.8912829491,-1770.374198957,-1636.9946509711 -gdb_28021,Cc1nc(co1)CC#C,6.02386,0.88428,0.77847,0.9807,76.61,-0.2331,0.0085,0.2417,1421.1213,0.123035,-400.759179,-400.750439,-400.749495,-400.793365,31.364,-1682.6176928161,-1691.354500623,-1700.244420626,-1574.563153052 -gdb_28022,Cc1[nH]cc(n1)CC#N,5.91104,0.88215,0.77495,4.7641,75.86,-0.2272,0.0204,0.2476,1411.3363,0.125285,-396.997751,-396.989095,-396.988151,-397.032344,30.553,-1671.448660125,-1680.2375511791,-1689.127471182,-1563.2893263581 -gdb_28023,Cc1nc(co1)CC#N,6.07789,0.88621,0.78089,3.5557,71.67,-0.2486,-0.0053,0.2433,1388.2758,0.112767,-416.866919,-416.858545,-416.8576,-416.901018,29.24,-1601.621341132,-1609.69863698,-1617.994933469,-1499.8895820521 -gdb_28024,C#CCc1cc([nH]c1)N,3.84856,0.9359,0.80433,2.0646,81.42,-0.1859,0.0494,0.2352,1408.4475,0.136127,-380.867092,-380.858008,-380.857064,-380.901641,33.753,-1738.063133038,-1747.472630493,-1756.955546501,-1623.498814908 -gdb_28025,C#CCc1cc(oc1)N,4.04067,0.9376,0.81022,1.3827,77.66,-0.1872,0.0339,0.2211,1382.1136,0.123621,-400.739244,-400.730494,-400.72955,-400.773253,32.526,-1670.108300901,-1678.8388336181,-1687.728753621,-1561.942692044 -gdb_28026,c1c(c[nH]c1N)CC#N,3.94659,0.92666,0.80894,4.7782,76.62,-0.1972,0.0336,0.2309,1379.3038,0.126006,-396.977243,-396.968586,-396.967641,-397.011471,31.562,-1658.579705553,-1667.3679690981,-1676.257261592,-1550.191331001 -gdb_28027,c1c(coc1N)CC#N,4.12861,0.93172,0.81268,3.4388,72.9,-0.1996,0.0178,0.2173,1353.373,0.113432,-416.848208,-416.839862,-416.838918,-416.881983,30.39,-1589.880020233,-1597.974886333,-1606.271810331,-1487.944948237 -gdb_28028,C#CCc1coc(n1)N,6.12538,0.89306,0.7837,1.8799,72.92,-0.2078,0.0299,0.2377,1376.9026,0.11246,-416.810587,-416.802197,-416.801253,-416.843936,31.194,-1566.272504144,-1574.339759848,-1582.636683846,-1464.070113314 -gdb_28029,c1c(nc(o1)N)CC#N,6.17957,0.89555,0.78648,4.6275,68.09,-0.2211,0.016,0.2371,1343.5846,0.102185,-432.918753,-432.910734,-432.909789,-432.951981,29.098,-1485.543471294,-1492.954352584,-1500.657653068,-1389.642525842 -gdb_28030,C#CCc1cc([nH]c1)O,3.90065,0.93908,0.80386,1.5596,76.87,-0.1855,0.0519,0.2373,1380.0604,0.123499,-400.745771,-400.736919,-400.735975,-400.779879,33.054,-1674.2040521441,-1682.8705789431,-1691.760498946,-1566.100566678 -gdb_28031,c1c(c[nH]c1O)CC#N,3.996,0.9302,0.80758,4.6288,72.06,-0.199,0.0337,0.2327,1351.5176,0.113403,-416.855615,-416.847198,-416.846254,-416.889465,30.803,-1594.5279793961,-1602.5782923571,-1610.875216355,-1492.6399705751 -gdb_28032,C#CCc1c[nH]c(n1)O,6.0294,0.88658,0.77658,1.9801,72.21,-0.204,0.0505,0.2545,1375.0871,0.11262,-416.818484,-416.810121,-416.809177,-416.851844,31.254,-1571.2279427171,-1579.312141164,-1587.609065162,-1469.0324544861 -gdb_28033,c1c(nc([nH]1)O)CC#N,6.06966,0.89046,0.78025,4.0532,67.33,-0.2185,0.0354,0.254,1340.3322,0.102445,-432.927481,-432.919517,-432.918572,-432.960719,29.036,-1491.020369846,-1498.465764131,-1506.169064615,-1395.125699484 -gdb_28034,Cc1ccn(c1)CC#C,3.89544,0.9351,0.86056,1.4082,85.55,-0.2007,0.0295,0.2303,1402.7407,0.146858,-364.811083,-364.801955,-364.801011,-364.846131,33.393,-1851.521152801,-1861.7922201131,-1871.868132126,-1730.892587695 -gdb_28035,Cc1cn(cn1)CC#C,3.96618,0.96895,0.84547,3.2495,81.05,-0.2165,0.0212,0.2377,1375.3707,0.135694,-380.87333,-380.86446,-380.863515,-380.908051,31.988,-1741.97753418,-1751.5213185611,-1761.00360706,-1627.521147598 -gdb_28036,Cc1ccn(c1)CC#N,3.94971,0.93563,0.86071,3.2522,80.76,-0.2154,0.0095,0.2249,1374.1565,0.13654,-380.916617,-380.907871,-380.906927,-380.951292,31.361,-1769.140516263,-1778.7621117601,-1788.245027768,-1654.6552642671 -gdb_28037,Cc1cn(cn1)CC#N,4.07084,0.95721,0.85061,3.1615,76.35,-0.2314,-0.0001,0.2312,1348.7785,0.125243,-396.977527,-396.969006,-396.968062,-397.01204,30.032,-1658.757918109,-1667.631522878,-1676.521442881,-1550.5483836221 -gdb_28038,C#CCn1ccc(c1)N,3.88313,0.95213,0.86374,1.3568,82.12,-0.1765,0.0318,0.2083,1359.6941,0.136007,-380.854668,-380.845731,-380.844786,-380.88918,33.322,-1730.266961222,-1739.7687025,-1749.250990999,-1615.679425259 -gdb_28039,C#CCn1cc(nc1)N,4.10135,0.96855,0.85057,2.8233,77.74,-0.1859,0.0229,0.2088,1337.2242,0.125019,-396.92092,-396.912315,-396.911371,-396.954947,31.81,-1623.236516146,-1632.057410159,-1640.947330162,-1514.722012285 -gdb_28040,c1cn(cc1N)CC#N,3.92926,0.95368,0.86898,2.2604,77.48,-0.1895,0.0123,0.2018,1327.8077,0.125697,-396.960719,-396.952182,-396.951238,-396.994777,31.297,-1648.210746837,-1657.074311462,-1665.964231465,-1539.715695755 -gdb_28041,c1c(ncn1CC#N)N,4.18012,0.96264,0.85605,1.9088,73.19,-0.1989,0.0024,0.2012,1308.0511,0.114576,-413.025627,-413.017383,-413.016439,-413.059406,29.868,-1540.336929665,-1548.495174174,-1556.792098172,-1438.044177539 -gdb_28042,C#CCn1ccc(c1)O,3.92509,0.95151,0.86292,1.5104,77.61,-0.1887,0.0284,0.2171,1335.2364,0.1234,-400.732351,-400.72361,-400.722666,-400.766756,32.37,-1665.782881364,-1674.519061662,-1683.408981665,-1557.865766071 -gdb_28043,C#CCn1cc(nc1)O,4.15862,0.96871,0.8523,2.7808,73.27,-0.2012,0.0183,0.2195,1310.8978,0.112764,-416.80167,-416.793419,-416.792474,-416.835425,30.497,-1560.677006391,-1568.831485846,-1577.1277823351,-1458.729384215 -gdb_28044,c1cn(cc1O)CC#N,4.01503,0.9461,0.86715,3.6027,72.94,-0.203,0.0083,0.2114,1306.3078,0.1131,-416.837759,-416.829418,-416.828474,-416.871683,30.313,-1583.323178692,-1591.421182337,-1599.718106335,-1481.481605537 -gdb_28045,c1c(ncn1CC#N)O,4.26353,0.95802,0.8572,3.3385,68.66,-0.2158,-0.0028,0.213,1283.9938,0.102315,-432.905609,-432.897709,-432.896765,-432.939153,28.53,-1477.2954929981,-1484.7810478591,-1492.484975852,-1381.59284039 -gdb_28046,Cc1cc(c[nH]1)CC=O,4.81948,0.80642,0.75268,4.1244,82.07,-0.2025,-0.0088,0.1937,1523.2495,0.146998,-402.003384,-401.994152,-401.993208,-402.039166,32.713,-1835.515908247,-1845.7210871141,-1855.796999127,-1715.0919110751 -gdb_28047,Cc1cc(co1)CC=O,4.79734,0.80614,0.7525,2.964,77.33,-0.219,-0.0204,0.1985,1507.9226,0.134393,-421.872394,-421.863435,-421.862491,-421.907792,31.367,-1765.5894428321,-1775.0773789121,-1784.56029492,-1651.662046337 -gdb_28048,Cc1cc(co1)NC=N,5.51853,0.92426,0.79558,3.1918,80.2,-0.1916,0.0193,0.2109,1409.0017,0.136716,-418.043914,-418.035271,-418.034326,-418.07745,31.797,-1712.344676673,-1722.0302780881,-1731.5125665871,-1596.888668254 -gdb_28049,Cc1cc(c[nH]1)NC=O,5.47895,0.91273,0.78622,3.3965,80,-0.1889,0.021,0.2098,1412.3255,0.137042,-418.077166,-418.068442,-418.067497,-418.110979,31.913,-1733.210605941,-1742.8453791271,-1752.3276676261,-1617.928417515 -gdb_28050,Cc1cc(co1)NC=O,5.58319,0.92684,0.79883,4.0686,75.31,-0.2061,0.0039,0.21,1379.4347,0.124477,-437.946038,-437.937633,-437.936689,-437.979497,30.494,-1663.197544284,-1672.1439400971,-1681.0338601,-1554.430781805 -gdb_28051,CC1=CC(OC=N)=CN1,6.25846,0.81229,0.73888,5.1381,80.28,-0.2045,0.0251,0.2296,1513.5299,0.136061,-418.040503,-418.031593,-418.030649,-418.074991,31.996,-1710.2042434741,-1719.722299986,-1729.205215994,-1595.345623623 -gdb_28052,CC1=CC(OC=N)=CO1,6.6852,0.8145,0.74107,2.9664,76.19,-0.2201,0.0061,0.2262,1490.5675,0.12362,-437.90896,-437.900422,-437.899478,-437.942952,30.482,-1639.9307655821,-1648.793702698,-1657.683622701,-1531.4984654 -gdb_28053,Cc1cc(c[nH]1)OC=O,5.04161,0.84943,0.75191,5.8769,74.39,-0.213,0.0069,0.2199,1460.7949,0.123753,-437.944043,-437.935256,-437.934312,-437.979037,30.94,-1661.9456638291,-1670.652351204,-1679.542271207,-1554.142127665 -gdb_28054,Cc1cc(co1)OC=O,6.42169,0.81144,0.74393,3.8626,70.83,-0.2313,-0.0047,0.2267,1461.5824,0.111327,-457.811766,-457.803403,-457.802459,-457.845606,29.472,-1591.2115943311,-1599.295792778,-1607.5927167761,-1489.421476914 -gdb_28055,Cc1[nH]cc(n1)CC=O,4.32981,0.86324,0.78307,5.138,77.09,-0.2161,-0.0109,0.2052,1455.9574,0.135542,-418.067972,-418.058947,-418.058003,-418.103494,31.497,-1727.441288195,-1736.887181172,-1746.37009718,-1613.23151265 -gdb_28056,Cc1nc(co1)CC=O,4.49789,0.86008,0.78007,3.1435,72.69,-0.2342,-0.0222,0.212,1440.8099,0.123007,-437.938041,-437.929286,-437.928342,-437.973109,30.199,-1658.179354811,-1666.906122474,-1675.796042477,-1550.4222543131 -gdb_28057,Cc1[nH]cc(n1)NC=N,5.4627,0.94966,0.81312,1.1777,80.52,-0.1846,0.029,0.2137,1383.0252,0.137938,-414.243262,-414.234533,-414.233589,-414.277371,31.763,-1676.562230966,-1686.193239098,-1695.676155106,-1561.105595038 -gdb_28058,Cc1nc(co1)NC=N,5.5893,0.96184,0.82483,1.5673,75.75,-0.2027,0.0087,0.2114,1352.0297,0.125434,-434.113828,-434.105413,-434.104469,-434.147317,30.426,-1607.612169555,-1616.551662769,-1625.441582772,-1498.50404218 -gdb_28059,Cc1[nH]cc(n1)NC=O,5.52405,0.95173,0.81599,3.049,75.49,-0.2005,0.0138,0.2142,1353.9553,0.125706,-434.145608,-434.137114,-434.13617,-434.179585,30.462,-1627.554405575,-1636.444325578,-1645.334245581,-1518.752502592 -gdb_28060,Cc1nc(co1)NC=O,5.65663,0.96362,0.8276,2.616,70.85,-0.2196,-0.0057,0.2139,1323.802,0.113128,-454.014983,-454.00678,-454.005836,-454.04841,29.171,-1557.856980945,-1566.040953323,-1574.337877321,-1455.447512145 -gdb_28061,CC1=NC(OC=N)=CN1,4.5871,0.93892,0.7832,5.3342,76.63,-0.2068,0.0196,0.2264,1408.1423,0.124716,-434.109205,-434.100356,-434.099412,-434.145296,30.677,-1604.711195448,-1613.378349756,-1622.268269759,-1497.235846491 -gdb_28062,CC1=NC(OC=N)=CO1,4.84487,0.93274,0.78598,3.4856,72.44,-0.2259,-0.0046,0.2213,1388.3637,0.112228,-453.977791,-453.969292,-453.968348,-454.012624,29.325,-1534.5186662171,-1542.516895931,-1550.813819929,-1432.991475071 -gdb_28063,Cc1[nH]cc(n1)OC=O,4.61513,0.93046,0.78417,6.7414,70.87,-0.2218,0.0067,0.2285,1382.2491,0.112487,-454.011212,-454.00266,-454.001715,-454.045863,29.643,-1555.490644506,-1563.455616243,-1571.751912732,-1453.849246722 -gdb_28064,Cc1nc(co1)OC=O,4.87427,0.92456,0.78491,4.438,66.93,-0.241,-0.0123,0.2287,1364.0402,0.09988,-473.879105,-473.870818,-473.869874,-473.913331,28.353,-1484.863251538,-1492.105960416,-1499.809888409,-1389.692726562 -gdb_28065,c1c(c[nH]c1N)CC=O,4.91419,0.80768,0.75401,4.4912,78.19,-0.1916,-0.0079,0.1838,1485.1676,0.136097,-418.047763,-418.038665,-418.037721,-418.083306,32.473,-1714.759958814,-1724.160043634,-1733.642959642,-1600.563360958 -gdb_28066,c1c(coc1N)CC=O,4.89619,0.81077,0.75571,4.2637,73.97,-0.193,-0.0171,0.1759,1465.7108,0.123439,-437.919072,-437.910268,-437.909324,-437.954041,31.398,-1646.2761365901,-1654.972156312,-1663.862076315,-1538.4569127011 -gdb_28067,c1c(coc1N)NC=N,5.60562,0.93143,0.79945,3.3851,76.38,-0.1746,0.0251,0.1997,1366.2127,0.125768,-434.090414,-434.081902,-434.080957,-434.123577,31.83,-1592.919673829,-1601.79829867,-1610.687591164,-1483.60697852 -gdb_28068,c1c(c[nH]c1N)NC=O,5.563,0.91585,0.78859,4.118,75.84,-0.1809,0.0221,0.203,1373.2269,0.126143,-434.121328,-434.112747,-434.111803,-434.15479,31.686,-1612.318487055,-1621.153813775,-1630.043733778,-1503.193416937 -gdb_28069,c1c(coc1N)NC=O,5.67162,0.93421,0.80281,4.5733,71.57,-0.1853,0.0091,0.1944,1336.5728,0.113519,-453.992739,-453.984474,-453.983529,-454.025794,30.542,-1543.898670749,-1552.043737569,-1560.340034058,-1441.255768601 -gdb_28070,NC1=CC(OC=N)=CN1,6.4171,0.81467,0.74065,4.5927,76.24,-0.1936,0.0256,0.2192,1473.68,0.125193,-434.085305,-434.076559,-434.075615,-434.119362,31.764,-1589.713730348,-1598.445518083,-1607.3354380861,-1480.962028085 -gdb_28071,NC1=CC(OC=N)=CO1,6.84739,0.82112,0.7452,3.2865,72.7,-0.1955,0.0125,0.208,1445.4354,0.112693,-453.956222,-453.947846,-453.946902,-453.989738,30.528,-1520.9839245961,-1529.059337917,-1537.356261915,-1418.630304097 -gdb_28072,c1c(c[nH]c1N)OC=O,6.16193,0.81358,0.74346,5.6942,70.82,-0.2016,0.0097,0.2114,1443.6882,0.112937,-453.98905,-453.980497,-453.979552,-454.022941,30.725,-1541.5837900481,-1549.548134276,-1557.844430765,-1439.465485424 -gdb_28073,c1c(coc1N)OC=O,6.57809,0.8179,0.7483,4.7443,67.46,-0.2037,-0.0011,0.2026,1416.6338,0.100358,-473.859152,-473.85094,-473.849996,-473.892559,29.542,-1472.342564461,-1479.632336514,-1487.336264507,-1376.658109614 -gdb_28074,c1c(nc(o1)N)CC=O,4.59867,0.86767,0.78529,4.35,69.11,-0.2131,-0.0184,0.1948,1397.5782,0.112425,-453.989705,-453.981294,-453.98035,-454.023949,30.047,-1541.994808443,-1550.048258949,-1558.345182947,-1440.098014496 -gdb_28075,c1c(nc(o1)N)NC=N,5.67373,0.97205,0.83049,2.0619,71.84,-0.1884,0.0182,0.2067,1308.2366,0.114874,-450.165133,-450.157064,-450.15612,-450.197797,30.267,-1491.202347456,-1499.469778531,-1507.766702529,-1387.953899123 -gdb_28076,c1c(nc([nH]1)N)NC=O,5.60358,0.95932,0.82035,3.693,71.57,-0.1873,0.0163,0.2036,1312.2113,0.115066,-450.194011,-450.185837,-450.184893,-450.226872,30.29,-1509.323552358,-1517.525094988,-1525.822018986,-1406.198723298 -gdb_28077,c1c(nc(o1)N)NC=O,5.7417,0.97427,0.83352,3.5406,67.01,-0.2015,0.0022,0.2037,1279.7076,0.102551,-470.066554,-470.058697,-470.057753,-470.099145,29.039,-1441.61407624,-1449.125986479,-1456.829914472,-1345.057383883 -gdb_28078,NC1=NC(OC=N)=CN1,4.69698,0.94615,0.78877,5.6602,72.99,-0.193,0.0265,0.2195,1366.6523,0.114097,-450.157793,-450.149291,-450.148347,-450.19222,30.547,-1486.596431396,-1494.592151074,-1502.889075072,-1384.45428143 -gdb_28079,NC1=NC(OC=N)=CO1,4.99433,0.94141,0.79303,4.5421,68.88,-0.2074,0.0154,0.2228,1344.4444,0.10172,-470.029802,-470.021703,-470.020759,-470.063337,29.206,-1418.551865472,-1425.911918533,-1433.615846526,-1322.587541611 -gdb_28080,c1c(nc([nH]1)N)OC=O,4.72454,0.93816,0.78882,6.8774,67.29,-0.2041,0.0084,0.2126,1341.2224,0.101807,-470.059983,-470.05173,-470.050786,-470.093515,29.542,-1437.490714601,-1444.754131276,-1452.458059269,-1341.524508213 -gdb_28081,c1c(nc(o1)N)OC=O,5.02716,0.93357,0.79008,5.345,63.57,-0.218,-0.0039,0.2141,1321.2292,0.089318,-489.931434,-489.923487,-489.922543,-489.964916,28.26,-1369.095998655,-1375.66288034,-1382.773812328,-1279.83598095 -gdb_28082,c1c(c[nH]c1O)CC=O,4.89446,0.80957,0.75575,3.8038,73.42,-0.1915,-0.0098,0.1817,1454.169,0.123455,-437.926256,-437.917394,-437.91645,-437.961303,31.779,-1650.7841612461,-1659.4437854461,-1668.333705449,-1543.013883059 -gdb_28083,[O-]C1=CC(NC=[NH2+])=CO1,6.55703,0.7957,0.72686,14.1116,98.54,-0.133,-0.0621,0.0709,1468.7378,0.111449,-453.928727,-453.920177,-453.919233,-453.961917,32.178,-1503.730564641,-1511.6967913961,-1519.9937153941,-1401.172376208 -gdb_28084,c1c(c[nH]c1O)NC=O,5.61434,0.91776,0.78882,3.9975,71.02,-0.1811,0.0203,0.2014,1342.9227,0.113461,-453.999615,-453.991228,-453.990284,-454.032723,31.042,-1548.2134226331,-1556.281933355,-1564.578857353,-1445.603778462 -gdb_28085,OC1=CC(OC=N)=CN1,6.51886,0.81551,0.74046,4.1629,71.55,-0.1941,0.0236,0.2177,1443.3263,0.112539,-453.963667,-453.955131,-453.954187,-453.997372,31.064,-1525.6557291011,-1533.630740982,-1541.9276649801,-1423.420707803 -gdb_28086,c1c(c[nH]c1O)OC=O,6.24483,0.81451,0.74389,5.0458,66.22,-0.2033,0.0077,0.211,1413.1237,0.100303,-473.867279,-473.858949,-473.858005,-473.90082,29.987,-1477.4423301041,-1484.658056095,-1492.3619840881,-1381.841961463 -gdb_28087,c1c(nc([nH]1)O)CC=O,4.48461,0.8671,0.78552,4.0353,68.62,-0.2096,-0.0134,0.1962,1390.0848,0.112656,-453.997882,-453.989522,-453.988578,-454.032179,30.005,-1547.1259495361,-1555.2114030011,-1563.508326999,-1445.262413566 -gdb_28088,c1c(nc([nH]1)O)NC=N,5.59526,0.95896,0.81865,0.9442,71.5,-0.181,0.028,0.2091,1312.2574,0.115032,-450.172602,-450.164538,-450.163594,-450.205257,30.371,-1495.889212177,-1504.159780797,-1512.456704795,-1392.635116263 -gdb_28089,c1c(nc([nH]1)O)NC=O,5.65986,0.96119,0.82166,2.7319,66.66,-0.1954,0.012,0.2074,1283.2903,0.102799,-470.074764,-470.066941,-470.065997,-470.10732,29.051,-1446.76592513,-1454.299170675,-1462.003098668,-1350.187269958 -gdb_28090,OC1=NC(OC=N)=CN1,4.79145,0.94404,0.78865,4.299,68.24,-0.2017,0.0214,0.2231,1341.448,0.10183,-470.038332,-470.030183,-470.029238,-470.072612,29.265,-1423.9045172421,-1431.233194853,-1438.9364953371,-1328.407687586 -gdb_28091,c1c(nc([nH]1)O)OC=O,4.82372,0.93528,0.7895,5.4813,62.53,-0.215,0.0029,0.2179,1315.6548,0.089571,-489.940341,-489.932466,-489.931521,-489.973547,28.205,-1374.685221318,-1381.297283651,-1388.40758813,-1285.252011129 -gdb_28092,Cc1ccn(c1)CC=O,4.26878,0.85598,0.76713,1.349,81.35,-0.2102,-0.0375,0.1726,1489.9073,0.146464,-401.992348,-401.983168,-401.982224,-402.028076,32.416,-1828.590718923,-1838.828528258,-1848.904440271,-1708.132836265 -gdb_28093,Cc1cn(cn1)CC=O,4.50466,0.8605,0.76909,1.1421,76.73,-0.2253,-0.0466,0.1788,1462.3655,0.135286,-418.053802,-418.044891,-418.043947,-418.088976,31.045,-1718.5494856651,-1728.0669146681,-1737.549830676,-1604.121336988 -gdb_28094,c1cn(cc1N)CC=O,4.27165,0.86939,0.77439,1.3586,78.18,-0.1845,-0.0349,0.1496,1441.8195,0.135655,-418.036119,-418.027169,-418.026225,-418.071094,32.331,-1707.453244018,-1716.9462001701,-1726.429116178,-1592.90022105 -gdb_28095,c1c(ncn1CC=O)N,4.62768,0.86587,0.77429,0.506,73.7,-0.1939,-0.0438,0.1502,1418.874,0.124605,-434.101625,-434.092992,-434.092048,-434.136107,30.883,-1599.954677228,-1608.75737348,-1617.647293483,-1491.46966629 -gdb_28096,c1cn(cc1O)CC=O,4.42265,0.85753,0.76969,2.475,73.54,-0.1976,-0.0374,0.1602,1423.849,0.123008,-437.913685,-437.904895,-437.903951,-437.948847,31.38,-1642.895745607,-1651.600550455,-1660.490470458,-1535.197630955 -gdb_28097,c1c(ncn1CC=O)O,4.74699,0.86048,0.77267,1.474,69.08,-0.2101,-0.047,0.1631,1396.0479,0.112361,-453.98215,-453.973861,-453.972917,-454.016426,29.541,-1537.253977948,-1545.3839845521,-1553.68090855,-1435.3772642891 -gdb_28098,CC1=Cc2c(cc[nH]2)C1,4.88908,1.1971,0.97316,1.3456,89.38,-0.1699,0.0065,0.1763,1205.6753,0.149914,-364.864081,-364.856414,-364.855469,-364.895856,30.398,-1884.7778747831,-1895.9657327441,-1906.041017248,-1762.0954727201 -gdb_28099,CC1=Cc2c(cco2)C1,4.94865,1.20989,0.98398,1.2992,84.74,-0.185,-0.0094,0.1756,1180.1454,0.137383,-384.730787,-384.723387,-384.722443,-384.762451,28.951,-1813.4056286321,-1823.8724787521,-1833.35539476,-1697.3911372031 -gdb_28100,CC1=Cc2c(nc[nH]2)C1,4.99156,1.21856,0.99141,3.1077,84.17,-0.1838,-0.0034,0.1804,1170.1229,0.138527,-380.920776,-380.91334,-380.912396,-380.952422,29.051,-1771.7503261941,-1782.1939584811,-1791.676874489,-1655.3643494371 -gdb_28101,CC1=Cc2c(nco2)C1,5.05125,1.22996,1.00133,2.0068,79.72,-0.2002,-0.0208,0.1794,1145.8475,0.125916,-400.787759,-400.780539,-400.779595,-400.819333,27.748,-1700.5519000361,-1710.2425215231,-1719.132441526,-1590.8583067641 -gdb_28102,Cc1cc2c([nH]1)C=CC2,4.8964,1.21005,0.98205,1.5589,89.85,-0.1693,0.0053,0.1746,1202.15,0.149747,-364.864234,-364.856479,-364.855535,-364.896255,30.421,-1884.8738836601,-1896.006520829,-1906.082432842,-1762.3458488111 -gdb_28103,Cc1cc2c([nH]1)cc[nH]2,5.10206,1.24137,1.00468,0.3435,84.67,-0.1646,0.0381,0.2027,1157.9714,0.138716,-380.927121,-380.919255,-380.91831,-380.95913,30.571,-1775.731870799,-1785.9056742161,-1795.387962715,-1659.5736798091 -gdb_28104,Cc1cc2c([nH]1)cco2,5.17083,1.25395,1.0156,2.5492,80.32,-0.1791,0.0195,0.1985,1132.8968,0.12651,-400.794236,-400.78679,-400.785846,-400.826035,28.758,-1704.6162758291,-1714.1650802821,-1723.055000285,-1595.0638720821 -gdb_28105,Cc1cc2c([nH]1)nc[nH]2,5.20665,1.2686,1.02658,2.0004,79.98,-0.1783,0.025,0.2034,1120.8786,0.127687,-396.986866,-396.979371,-396.978427,-397.018607,28.896,-1664.6182246601,-1674.1356536631,-1683.025573666,-1554.669235225 -gdb_28106,Cc1cc2c([nH]1)nco2,5.27815,1.27922,1.03632,2.1593,75.73,-0.1937,0.0032,0.1969,1097.3357,0.115241,-416.853519,-416.846317,-416.845373,-416.885164,27.358,-1593.212720532,-1602.0254569281,-1610.322380926,-1489.941054366 -gdb_28107,Cc1cc2c(o1)C=CC2,4.94387,1.2403,1.00385,0.7771,85.34,-0.1837,-0.0095,0.1741,1168.7944,0.137266,-384.733474,-384.726036,-384.725092,-384.76524,28.963,-1815.0917453151,-1825.5347500931,-1835.017666101,-1699.1412598041 -gdb_28108,Cc1cc2c(o1)cc[nH]2,5.15776,1.27208,1.02692,2.158,80.49,-0.1782,0.0213,0.1995,1125.121,0.126598,-400.796823,-400.789441,-400.788497,-400.828442,28.729,-1706.2396416121,-1715.8286066411,-1724.718526644,-1596.5742862451 -gdb_28109,Cc1cc2c(o1)cco2,5.22865,1.28364,1.03727,0.6168,76.24,-0.1937,0.0024,0.1961,1101.0509,0.114198,-420.661819,-420.654792,-420.653847,-420.693258,27.074,-1633.7943550711,-1642.7175330511,-1651.01382954,-1530.7536122171 -gdb_28110,Cc1cc2c(o1)nc[nH]2,5.26751,1.30239,1.05103,3.9603,75.81,-0.193,0.0082,0.2012,1087.6982,0.115428,-416.85508,-416.847998,-416.847053,-416.886512,27.164,-1594.1922620811,-1603.0802995571,-1611.3765960461,-1490.786936498 -gdb_28111,Cc1cc2c(o1)nco2,5.33996,1.31215,1.06027,2.2506,71.68,-0.2096,-0.0138,0.1958,1065.0252,0.102837,-436.719522,-436.712699,-436.711754,-436.750849,25.752,-1521.3993355541,-1529.561345117,-1537.264645601,-1424.6656856591 -gdb_28112,Cc1[nH]c2c(n1)CC=C2,4.99452,1.2501,1.01239,2.9545,84.48,-0.1832,-0.0038,0.1795,1158.4997,0.138237,-380.923416,-380.915842,-380.914898,-380.955491,29.206,-1773.406949954,-1783.763985999,-1793.246902007,-1657.290174558 -gdb_28113,Cc1[nH]c2cc[nH]c2n1,5.20576,1.28701,1.03858,1.5834,79.96,-0.1783,0.0261,0.2044,1113.3529,0.127513,-396.989353,-396.981785,-396.980841,-397.021385,29.027,-1666.178839543,-1675.650460389,-1684.540380392,-1556.412455227 -gdb_28114,Cc1[nH]c2ccoc2n1,5.28113,1.30185,1.05124,4.0337,75.55,-0.194,0.0076,0.2016,1088.1774,0.115187,-416.85498,-416.847768,-416.846824,-416.886879,27.322,-1594.129511181,-1602.935972487,-1611.232896485,-1491.017232301 -gdb_28115,Cc1[nH]c2c(n1)[nH]cn2,5.32282,1.31185,1.05942,0.5919,75.13,-0.1931,0.0131,0.2062,1078.3641,0.116343,-413.046136,-413.038898,-413.037954,-413.077903,27.438,-1553.206511746,-1561.996030309,-1570.292954307,-1449.651211512 -gdb_28116,Cc1[nH]c2c(n1)ocn2,5.4003,1.32481,1.07094,2.7905,70.85,-0.2102,-0.0086,0.2017,1054.6258,0.103797,-432.911158,-432.904173,-432.903229,-432.942897,25.988,-1480.777540439,-1488.837266035,-1496.541194028,-1383.942234086 -gdb_28117,Cc1nc2c(o1)C=CC2,5.05154,1.27759,1.03273,1.027,80.11,-0.199,-0.0197,0.1793,1127.714,0.125681,-400.792714,-400.785415,-400.784471,-400.824499,27.883,-1703.661207131,-1713.302255407,-1722.19217541,-1594.100018258 -gdb_28118,Cc1nc2c(o1)cc[nH]2,5.2738,1.3146,1.05922,1.0001,75.84,-0.193,0.0068,0.1998,1083.1674,0.115157,-416.858403,-416.851195,-416.850251,-416.89006,27.47,-1596.2774744881,-1605.0864458301,-1613.383369828,-1493.01333843 -gdb_28119,Cc1nc2c(o1)cco2,5.35081,1.32882,1.07157,1.8719,71.57,-0.2099,-0.0118,0.1981,1058.7201,0.102698,-436.721826,-436.714937,-436.713993,-436.75336,25.874,-1522.8451162901,-1530.9657102591,-1538.669638252,-1426.241360758 -gdb_28120,Cc1nc2c(o1)nc[nH]2,5.39325,1.34318,1.08261,2.3224,71.02,-0.2094,-0.0061,0.2032,1047.4933,0.103893,-432.913562,-432.906649,-432.905705,-432.945006,25.955,-1482.2860720751,-1490.3909783191,-1498.094906312,-1385.265650567 -gdb_28121,Cc1nc2c(o1)nco2,5.4714,1.35543,1.09371,0.9138,66.89,-0.2278,-0.0278,0.2001,1024.5083,0.091213,-452.776193,-452.769502,-452.768558,-452.807611,24.61,-1408.356726749,-1415.712387247,-1422.823319235,-1318.05755414 -gdb_28122,c1c2c([nH]c1N)C=CC2,4.95714,1.21774,0.98759,1.4045,85.32,-0.1642,0.0083,0.1725,1165.4324,0.138845,-380.908807,-380.901146,-380.900202,-380.940766,30.114,-1764.239670973,-1774.542113735,-1784.025029743,-1648.050104533 -gdb_28123,c1c[nH]c2c1[nH]c(c2)N,5.1657,1.25158,1.01095,1.3773,80.39,-0.1557,0.0445,0.2001,1120.4242,0.127943,-396.97167,-396.963994,-396.96305,-397.003341,30.243,-1655.082597896,-1664.4864477701,-1673.376367773,-1545.089682831 -gdb_28124,c1coc2c1[nH]c(c2)N,5.23763,1.26433,1.02213,2.3962,76.22,-0.1699,0.0251,0.1951,1095.5213,0.115687,-416.839039,-416.831763,-416.830819,-416.8705,28.471,-1584.126390212,-1592.8926909421,-1601.18961494,-1480.73926239 -gdb_28125,c1c2c([nH]c1N)nc[nH]2,5.27385,1.27972,1.03318,2.9758,75.96,-0.167,0.0319,0.199,1083.5023,0.116794,-413.031396,-413.02404,-413.023096,-413.062845,28.68,-1543.957029086,-1552.672501587,-1560.969425585,-1440.20218099 -gdb_28126,c1c2c([nH]c1N)nco2,5.34749,1.29076,1.04329,2.7957,71.94,-0.182,0.0091,0.191,1059.9729,0.104298,-432.89833,-432.891251,-432.890306,-432.929696,27.173,-1472.727854987,-1480.728594737,-1488.431895221,-1375.658487777 -gdb_28127,c1c2c(oc1N)C=CC2,5.00661,1.25494,1.01096,1.7541,82.16,-0.1641,-0.0002,0.1638,1129.2452,0.126272,-400.77917,-400.771822,-400.770877,-400.810703,28.956,-1695.162225235,-1704.77252557,-1713.661818064,-1585.442904094 -gdb_28128,c1c[nH]c2c1oc(c2)N,5.2236,1.28802,1.03457,2.3598,76.56,-0.1593,0.0379,0.1972,1085.7431,0.115618,-416.842757,-416.835451,-416.834507,-416.874158,28.751,-1586.459468674,-1595.206944134,-1603.503868132,-1483.034690312 -gdb_28129,c1coc2c1oc(c2)N,5.2965,1.30073,1.04557,2.028,72.74,-0.173,0.0176,0.1906,1061.3639,0.10319,-436.708123,-436.70117,-436.700226,-436.739332,27.131,-1514.246360463,-1522.326793856,-1530.030721849,-1417.438664506 -gdb_28130,c1c2c(nc[nH]2)oc1N,5.33454,1.32004,1.05949,4.1048,72.26,-0.1716,0.024,0.1955,1048.2162,0.104419,-432.901322,-432.894319,-432.893375,-432.932518,27.215,-1474.605361915,-1482.653792349,-1490.357720342,-1377.429318175 -gdb_28131,c1c2c(nco2)oc1N,5.4084,1.33103,1.06941,3.1558,68.6,-0.186,0.0002,0.1862,1025.1975,0.091788,-452.766163,-452.759413,-452.758469,-452.797251,25.847,-1402.0628114791,-1409.381448946,-1416.492380934,-1311.5565609 -gdb_28132,c1coc2c1CC(=N2)N,5.04962,1.28968,1.03446,3.8497,75.99,-0.1764,-0.002,0.1744,1085.6902,0.115354,-416.844753,-416.837775,-416.836831,-416.875825,27.807,-1587.711976638,-1596.6652750501,-1604.962199048,-1484.080747815 -gdb_28133,c1nc2c(o1)N=C(C2)N,5.15653,1.3107,1.05235,3.8718,71.28,-0.1907,-0.012,0.1787,1052.5433,0.103816,-432.9005,-432.893671,-432.892727,-432.931511,26.662,-1474.089549517,-1482.247166517,-1489.95109451,-1376.797416612 -gdb_28134,c1coc2c1[nH]c(n2)N,5.34965,1.31939,1.0607,3.9285,71.58,-0.1795,0.0197,0.1991,1048.4624,0.104551,-432.904015,-432.897082,-432.896138,-432.935072,27.105,-1476.295243652,-1484.387599716,-1492.091527709,-1379.031976161 -gdb_28135,c1[nH]c2c(n1)[nH]c(n2)N,5.39345,1.32937,1.06875,1.6822,71.17,-0.1777,0.0261,0.2037,1038.914,0.105692,-429.09517,-429.088196,-429.087252,-429.126202,27.225,-1435.371616708,-1443.437617394,-1451.141545387,-1337.732471326 -gdb_28136,c1nc2c(o1)nc([nH]2)N,5.4714,1.34402,1.08121,3.2112,67.22,-0.1929,0.0027,0.1956,1014.7049,0.093107,-448.960468,-448.953744,-448.9528,-448.991406,25.823,-1363.115837885,-1370.450163077,-1377.561095065,-1272.15527079 -gdb_28137,C1C=Cc2c1nc(o2)N,5.11718,1.29675,1.04228,1.4875,76.34,-0.1801,-0.0085,0.1716,1086.8473,0.115092,-416.843276,-416.836273,-416.835329,-416.874413,27.687,-1586.785145845,-1595.722756532,-1604.01968053,-1483.194705107 -gdb_28138,c1c[nH]c2c1oc(n2)N,5.3418,1.33557,1.06952,1.1217,71.48,-0.1745,0.0294,0.2039,1042.4718,0.104596,-432.909306,-432.902396,-432.901452,-432.940289,27.296,-1479.615393771,-1487.722182542,-1495.426110535,-1382.305690614 -gdb_28139,c1coc2c1oc(n2)N,5.41988,1.35141,1.08272,2.5338,67.57,-0.1894,0.0092,0.1985,1017.6322,0.092097,-452.773248,-452.766653,-452.765709,-452.80407,25.76,-1406.508712744,-1413.924614106,-1421.035546094,-1315.835544771 -gdb_28140,c1[nH]c2c(n1)oc(n2)N,5.46303,1.36603,1.09382,2.5864,67.05,-0.1883,0.0155,0.2039,1006.6522,0.093303,-448.965013,-448.958394,-448.957449,-448.9958,25.808,-1365.96786629,-1373.368079927,-1380.478384406,-1274.912545336 -gdb_28141,c1nc2c(o1)nc(o2)N,5.54146,1.3801,1.10587,2.4125,63.3,-0.2042,-0.0086,0.1956,983.1775,0.080577,-468.82822,-468.82182,-468.820875,-468.858925,24.538,-1292.399966148,-1299.049051512,-1305.566359986,-1208.030753589 -gdb_28142,c1c2c([nH]c1O)C=CC2,4.9942,1.22408,0.98909,1.1272,80.3,-0.1602,0.01,0.1702,1136.681,0.126182,-400.787173,-400.779708,-400.778764,-400.818688,29.517,-1700.184179762,-1709.721061544,-1718.610981547,-1590.453563459 -gdb_28143,c1c[nH]c2c1[nH]c(c2)O,5.20714,1.25668,1.01236,1.4021,74.84,-0.1559,0.0513,0.2073,1092.9118,0.115111,-416.850293,-416.842655,-416.841711,-416.881933,29.689,-1591.1883764981,-1599.7275189701,-1608.024442968,-1487.9135727871 -gdb_28144,c1coc2c1[nH]c(c2)O,5.28053,1.27002,1.02379,1.8287,70.87,-0.1699,0.0298,0.1998,1067.878,0.102901,-436.717415,-436.710218,-436.709273,-436.748772,27.875,-1520.0771740911,-1528.0044952881,-1535.707795772,-1423.362349466 -gdb_28145,c1c2c([nH]c1O)nc[nH]2,5.31698,1.28502,1.0349,3.22,70.57,-0.1688,0.0358,0.2046,1056.2629,0.10405,-432.909744,-432.902495,-432.901551,-432.941066,28.024,-1479.890242713,-1487.7843059331,-1495.488233926,-1382.7932651071 -gdb_28146,c1c2c([nH]c1O)nco2,5.3915,1.29669,1.04529,2.4694,66.71,-0.1837,0.0111,0.1948,1032.6152,0.091588,-452.776371,-452.769428,-452.768484,-452.807564,26.475,-1408.468423351,-1415.6659515811,-1422.7768835691,-1318.028061217 -gdb_28147,C1C=Cc2c1nc([nH]2)O,5.1045,1.26916,1.02284,1.6964,74.76,-0.1765,0,0.1765,1092.0875,0.115334,-416.853375,-416.84641,-416.845466,-416.88444,27.749,-1593.1223592361,-1602.083815265,-1610.380739263,-1489.48673785 -gdb_28148,c1c[nH]c2c1[nH]c(n2)O,5.32441,1.30762,1.0498,0.3599,69.96,-0.1717,0.0423,0.214,1047.4656,0.104622,-432.919425,-432.912439,-432.911494,-432.950438,27.595,-1485.965157342,-1494.0242554291,-1501.727555913,-1388.674279455 -gdb_28149,c1[nH]c2c(n1)[nH]c(n2)O,5.44687,1.33428,1.07174,1.4866,65.6,-0.1857,0.0262,0.2119,1012.5789,0.093431,-448.976077,-448.969433,-448.968489,-449.006857,25.974,-1372.910625866,-1380.295151778,-1387.406083766,-1281.850912349 -gdb_28150,C1C=Cc2c1nc(o2)O,5.15266,1.29801,1.0435,2.4753,70.67,-0.1935,-0.0162,0.1773,1062.8644,0.102574,-436.717502,-436.710736,-436.709792,-436.748512,26.459,-1520.1317673741,-1528.32954495,-1536.033472943,-1423.199197126 -gdb_28151,CC1=Cc2cc[nH]c2C1,4.89941,1.19471,0.97202,2.0913,87.33,-0.1742,0.0141,0.1884,1206.91,0.149979,-364.861843,-364.854176,-364.853231,-364.89364,30.336,-1883.3735096411,-1894.5613676021,-1904.636652106,-1760.7049127761 -gdb_28152,CC1=Cc2c([nH]cn2)C1,4.98451,1.21773,0.99062,3.8593,82.61,-0.1855,0.005,0.1905,1171.2039,0.138651,-380.918918,-380.911472,-380.910528,-380.950619,28.952,-1770.5844144721,-1781.0217716691,-1790.504687677,-1654.2329507101 -gdb_28153,CC1=Cc2ccoc2C1,4.96867,1.20625,0.98239,0.7522,82.24,-0.1903,-0.0014,0.1889,1181.5273,0.13741,-384.727828,-384.720427,-384.719482,-384.759498,28.933,-1811.5488295011,-1822.0150521121,-1831.497340611,-1695.5381031261 -gdb_28154,CC1=Cc2c(ocn2)C1,5.05551,1.22687,0.99948,2.3183,77.72,-0.2028,-0.0118,0.191,1147.676,0.125983,-400.785241,-400.778012,-400.777068,-400.816844,27.71,-1698.9718323741,-1708.6568062801,-1717.546726283,-1589.2964368631 -gdb_28155,Cc1cc2c([nH]1)CC=C2,4.89821,1.20883,0.98136,2.1964,87.49,-0.1741,0.014,0.1881,1202.7127,0.149842,-364.862185,-364.854428,-364.853484,-364.894234,30.371,-1883.5881177191,-1894.7194998701,-1904.795411883,-1761.0776531221 -gdb_28156,Cc1cc2c(o1)CC=C2,4.94983,1.23881,1.00316,0.1704,82.65,-0.1893,-0.0011,0.1882,1168.9439,0.137263,-384.730739,-384.723284,-384.72234,-384.762538,28.983,-1813.3755082001,-1823.8078453251,-1833.290761333,-1697.4457304861 -gdb_28157,Cc1cc2ccoc2[nH]1,5.15939,1.25767,1.01759,1.6019,78.61,-0.184,0.0338,0.2178,1132.1441,0.126299,-400.791118,-400.783613,-400.782669,-400.822888,28.936,-1702.659702767,-1712.1714841891,-1721.061404192,-1593.089101259 -gdb_28158,Cc1cc2c([nH]1)ocn2,5.26583,1.2773,1.03459,3.4665,74.37,-0.196,0.0145,0.2105,1099.3441,0.114821,-416.846812,-416.839476,-416.838532,-416.878551,27.689,-1589.004017669,-1597.732667859,-1606.029591857,-1485.7913373491 -gdb_28159,Cc1cc2cc[nH]c2[nH]1,5.09517,1.24113,1.00427,3.2467,83.35,-0.1693,0.0505,0.2198,1159.0928,0.138028,-380.921301,-380.913048,-380.912104,-380.953874,31.037,-1772.0797684191,-1782.0107258531,-1791.493641861,-1656.275492505 -gdb_28160,Cc1cc2cc[nH]c2o1,5.14534,1.27558,1.02872,1.2307,78.89,-0.1832,0.0347,0.2179,1124.5413,0.126336,-400.79359,-400.786118,-400.785174,-400.825276,28.924,-1704.210905015,-1713.743394234,-1722.633314237,-1594.587592751 -gdb_28161,Cc1cc2c([nH]1)[nH]cn2,5.20099,1.26319,1.02283,5.0885,79.01,-0.18,0.0364,0.2164,1124.4214,0.126866,-396.977191,-396.969302,-396.968357,-397.009489,29.479,-1658.547075085,-1667.8172655421,-1676.706558036,-1548.947608163 -gdb_28162,Cc1cc2c(o1)[nH]cn2,5.25528,1.2961,1.04646,2.9775,74.6,-0.195,0.0216,0.2166,1091.4124,0.115029,-416.84725,-416.840071,-416.839127,-416.878757,27.442,-1589.278866611,-1598.1060357141,-1606.4029597121,-1485.9206042031 -gdb_28163,Cc1cc2ccoc2o1,5.21492,1.29393,1.04344,1.2829,74.19,-0.1993,0.0206,0.2199,1097.6239,0.114147,-420.660546,-420.653498,-420.652554,-420.691975,27.145,-1632.9955361141,-1641.9055364051,-1650.2024604031,-1529.9485181701 -gdb_28164,Cc1cc2c(o1)ocn2,5.32542,1.3124,1.05987,1.5604,70.01,-0.2124,0.0016,0.214,1066.0705,0.102624,-436.713988,-436.707122,-436.706177,-436.745334,25.928,-1517.9267007481,-1526.0617274241,-1533.7650279081,-1421.2049735241 -gdb_28165,Cc1[nH]c2c(n1)C=CC2,4.99227,1.24856,1.01132,3.6849,82.77,-0.1853,0.0056,0.1908,1159.8552,0.138332,-380.921897,-380.914305,-380.913361,-380.954064,29.144,-1772.453763783,-1782.7995046661,-1792.282420674,-1656.3947192151 -gdb_28166,Cc1nc2c(o1)CC=C2,5.05297,1.2758,1.03166,1.6848,78.06,-0.2021,-0.0103,0.1917,1128.6424,0.125727,-400.79054,-400.783207,-400.782263,-400.822441,27.876,-1702.2970025651,-1711.9167155351,-1720.806635538,-1592.8086047361 -gdb_28167,Cc1[nH]c2c(n1)cco2,5.26909,1.29657,1.04733,2.8285,74.25,-0.1962,0.0217,0.218,1091.2744,0.114828,-416.847456,-416.840188,-416.839243,-416.8792,27.618,-1589.408133465,-1598.179454267,-1606.475750756,-1486.1985906901 -gdb_28168,Cc1[nH]c2c(n1)cc[nH]2,5.20009,1.28151,1.03477,4.906,78.93,-0.1803,0.0374,0.2177,1116.8493,0.126733,-396.979801,-396.971884,-396.970939,-397.012151,29.643,-1660.184873575,-1669.43749378,-1678.326786274,-1550.618037121 -gdb_28169,Cc1nc2cc[nH]c2o1,5.2568,1.31319,1.05763,2.9772,74.53,-0.1956,0.018,0.2136,1084.941,0.114736,-416.851734,-416.844385,-416.843441,-416.883496,27.822,-1592.092616967,-1600.81310954,-1609.110033538,-1488.894369354 -gdb_28170,Cc1[nH]c2c(n1)nc[nH]2,5.31105,1.30798,1.05644,6.7607,74.61,-0.1934,0.0239,0.2173,1081.3531,0.115516,-413.035567,-413.028001,-413.027057,-413.067672,28.09,-1546.574369125,-1555.1580647361,-1563.454988734,-1443.231166933 -gdb_28171,Cc1nc2ccoc2o1,5.33096,1.33018,1.07166,0.518,69.89,-0.2131,0.0044,0.2175,1059.2659,0.1025,-436.716508,-436.709598,-436.708654,-436.747953,26.068,-1519.508023428,-1527.6154397081,-1535.319367701,-1422.848419595 -gdb_28172,Cc1nc2c(o1)ocn2,5.44266,1.35316,1.09109,2.5093,65.76,-0.2289,-0.0115,0.2173,1026.8059,0.090852,-452.769527,-452.762769,-452.761824,-452.800956,24.928,-1404.173751755,-1411.48736915,-1418.597673629,-1313.881481745 -gdb_28173,c1c2c([nH]c1N)CC=C2,4.95815,1.21527,0.98692,1.4505,82.94,-0.1739,0.0145,0.1884,1166.7156,0.138852,-380.90697,-380.899216,-380.898272,-380.939736,29.996,-1763.08693694,-1773.3310213651,-1782.813937373,-1647.403770263 -gdb_28174,c1c2c(oc1N)CC=C2,5.01041,1.25354,1.01031,1.5115,78.83,-0.1711,0.0028,0.1739,1129.4491,0.126325,-400.77616,-400.768795,-400.767851,-400.807775,28.9,-1693.273423145,-1702.8730558271,-1711.76297583,-1583.605557742 -gdb_28175,c1coc2c1cc([nH]2)N,5.22625,1.26709,1.02411,1.7137,74.38,-0.1771,0.0362,0.2133,1095.3086,0.115455,-416.835596,-416.828236,-416.827292,-416.867239,28.568,-1581.965876725,-1590.679466699,-1598.976390697,-1478.692955541 -gdb_28176,c1c2c([nH]c1N)ocn2,5.33377,1.2884,1.04229,3.1443,70.29,-0.188,0.0166,0.2046,1061.8958,0.104018,-432.891531,-432.884369,-432.883425,-432.923108,27.278,-1468.461421296,-1476.410077799,-1484.114005792,-1371.524458485 -gdb_28177,c1c[nH]c2c1cc(o2)N,5.20198,1.28124,1.03375,2.2889,74.63,-0.184,0.0333,0.2173,1090.2444,0.115297,-416.839001,-416.831643,-416.830699,-416.870581,28.669,-1584.10254487,-1592.817389862,-1601.11431386,-1480.790090619 -gdb_28178,c1c2c([nH]cn2)[nH]c1N,5.25704,1.27572,1.03134,4.2315,74.9,-0.1724,0.0398,0.2122,1085.6966,0.116585,-413.021913,-413.014563,-413.013619,-413.05337,28.657,-1538.006361239,-1546.725598794,-1555.022522792,-1434.256533215 -gdb_28179,c1c2c([nH]cn2)oc1N,5.31181,1.30229,1.05181,4.0029,70.46,-0.1961,0.0203,0.2164,1057.2851,0.103933,-432.892816,-432.885728,-432.884784,-432.924271,27.237,-1469.267770361,-1477.26286253,-1484.966790523,-1372.254251452 -gdb_28180,c1coc2c1cc(o2)N,5.27422,1.29956,1.04855,0.435,70.04,-0.2002,0.0196,0.2198,1063.6022,0.103053,-436.706223,-436.699271,-436.698327,-436.73757,26.929,-1513.0540933631,-1521.1351542651,-1528.839082258,-1416.332993648 -gdb_28181,c1c2c(ocn2)oc1N,5.38431,1.31838,1.06517,2.1089,66,-0.2136,0.0016,0.2152,1032.2947,0.091472,-452.759878,-452.753091,-452.752147,-452.791181,25.767,-1398.1189174141,-1405.414337048,-1412.525269036,-1307.74758127 -gdb_28182,C1C=Cc2c1oc(n2)N,5.11479,1.29546,1.04139,2.0032,74,-0.1854,-0.0052,0.1802,1087.6249,0.115188,-416.841146,-416.834132,-416.833188,-416.87236,27.612,-1585.448551675,-1594.379259763,-1602.676183761,-1481.90642913 -gdb_28183,c1coc2c1nc([nH]2)N,5.33764,1.3137,1.05716,2.6757,70.21,-0.1845,0.0301,0.2146,1051.4327,0.104287,-432.896281,-432.889309,-432.888365,-432.927397,27.212,-1471.442089046,-1479.509972259,-1487.213900252,-1374.215844586 -gdb_28184,c1c[nH]c2c1nc(o2)N,5.32637,1.33358,1.06801,3.0258,70.24,-0.1799,0.0412,0.2211,1044.4153,0.104132,-432.901327,-432.894213,-432.893268,-432.932639,27.573,-1474.60849946,-1482.587276395,-1490.290576879,-1377.505246764 -gdb_28185,c1[nH]c2c(n1)nc([nH]2)N,5.35908,1.32991,1.06993,6.0685,70.51,-0.1834,0.0325,0.2159,1039.0524,0.105427,-429.084646,-429.077672,-429.076728,-429.115705,27.225,-1428.767711992,-1436.833712678,-1444.537640671,-1331.145509353 -gdb_28186,c1[nH]c2c(n1)nc(o2)N,5.44367,1.36045,1.08988,4.8666,66.12,-0.1913,0.0265,0.2178,1010.073,0.092742,-448.955185,-448.948352,-448.947408,-448.986321,26.156,-1359.800707838,-1367.066634549,-1374.177566537,-1268.964387525 -gdb_28187,c1coc2c1nc(o2)N,5.40269,1.3518,1.08249,1.573,65.79,-0.1952,0.022,0.2172,1018.6421,0.091896,-452.766531,-452.759874,-452.758929,-452.797458,25.856,-1402.293734791,-1409.670730595,-1416.781035074,-1311.686455263 -gdb_28188,c1nc2c(o1)oc(n2)N,5.51805,1.37643,1.10287,3.2546,61.82,-0.2076,-0.0006,0.2071,985.9521,0.080244,-468.819881,-468.813376,-468.812432,-468.850762,24.731,-1287.167168597,-1293.750365516,-1300.268301499,-1202.908397622 -gdb_28189,c1c2c([nH]c1O)CC=C2,4.99481,1.22313,0.98853,1.2998,78.16,-0.1659,0.0136,0.1795,1137.0937,0.126231,-400.785119,-400.777628,-400.776684,-400.816732,29.467,-1698.8952762761,-1708.4158428241,-1717.305762827,-1589.2261558551 -gdb_28190,c1coc2c1cc([nH]2)O,5.26791,1.27374,1.02573,1.4013,69.3,-0.1748,0.0382,0.213,1067.3241,0.102515,-436.71346,-436.706062,-436.705118,-436.745222,28.102,-1517.595375996,-1525.396567884,-1533.1004958771,-1421.1346925161 -gdb_28191,c1c2c([nH]c1O)ocn2,5.38147,1.29436,1.0434,2.7179,65.29,-0.1857,0.0173,0.203,1034.637,0.090923,-452.76925,-452.761917,-452.760973,-452.801848,26.835,-1403.999931762,-1410.9527314821,-1418.06366347,-1314.441219773 -gdb_28192,c1c[nH]c2c1cc([nH]2)O,5.19291,1.25722,1.01285,2.0646,73.81,-0.162,0.0591,0.2211,1093.3619,0.11488,-416.843583,-416.835904,-416.83496,-416.875282,29.736,-1586.9777911081,-1595.491205711,-1603.788129709,-1483.740010428 -gdb_28193,c1c2c([nH]cn2)[nH]c1O,5.30023,1.28158,1.03314,3.827,69.72,-0.1726,0.0415,0.2142,1058.1073,0.103773,-432.899583,-432.892302,-432.891358,-432.930976,28.072,-1473.5141237641,-1481.388106696,-1489.092034689,-1376.4616992971 -gdb_28194,C1C=Cc2c1[nH]c(n2)O,5.10059,1.26807,1.022,2.422,73.44,-0.1798,0.0038,0.1836,1093.1846,0.115425,-416.85208,-416.845093,-416.844149,-416.883237,27.671,-1592.309735081,-1601.257385912,-1609.55430991,-1488.7318445231 -gdb_28195,c1coc2c1nc([nH]2)O,5.39515,1.3182,1.05936,1.6358,64.94,-0.1903,0.028,0.2183,1025.257,0.091842,-452.777447,-452.770678,-452.769734,-452.808504,26.163,-1409.143623035,-1416.450337831,-1423.561269819,-1318.617919677 -gdb_28196,c1c[nH]c2c1nc([nH]2)O,5.31508,1.30319,1.04704,3.6712,69.3,-0.1756,0.0506,0.2262,1050.0562,0.103966,-432.910028,-432.902734,-432.90179,-432.941582,27.987,-1480.068455269,-1487.934280584,-1495.638208577,-1383.117059751 -gdb_28197,c1[nH]c2c(n1)nc([nH]2)O,5.42532,1.33284,1.07096,5.4483,65.19,-0.1885,0.0318,0.2203,1013.8836,0.092816,-448.965694,-448.95881,-448.957866,-448.996869,26.337,-1366.395199919,-1373.6291236711,-1380.740055659,-1275.583352457 -gdb_28198,Cc1cc2c([nH]1)CCC2,4.43599,1.15835,0.94309,1.7588,88.7,-0.1798,0.05,0.2297,1282.1255,0.173875,-366.069187,-366.060938,-366.059994,-366.101925,31.776,-2013.1411158231,-2025.7408690341,-2037.002773057,-1877.6920431551 -gdb_28199,Cc1cc2c(o1)CCC2,4.4696,1.18659,0.96243,0.4132,84.35,-0.1955,0.0283,0.2238,1248.5297,0.161439,-385.939454,-385.93149,-385.930546,-385.972019,30.356,-1944.0034292211,-1955.8934697531,-1966.562377771,-1815.1833616291 -gdb_28200,Cc1cc2c([nH]1)CCN2,4.59265,1.17875,0.95981,1.8641,85.37,-0.1593,0.0486,0.2079,1243.2808,0.16243,-382.103441,-382.095257,-382.094313,-382.136136,31.349,-1886.031637765,-1897.7829988081,-1908.451906826,-1756.9329561771 -gdb_28201,Cc1cc2c(o1)CCN2,4.62772,1.20692,0.97925,1.094,81.1,-0.1741,0.0273,0.2015,1210.3077,0.150104,-401.972937,-401.965129,-401.964185,-402.005246,29.811,-1816.4101417241,-1827.5088934071,-1837.58480542,-1693.8068057951 -gdb_28202,Cc1cc2c([nH]1)CCO2,4.64899,1.19268,0.96873,2.87,81.12,-0.1697,0.0427,0.2124,1217.3746,0.149612,-401.979628,-401.971467,-401.970523,-402.01253,30.543,-1820.6088044431,-1831.4860454491,-1841.561957462,-1698.3775813511 -gdb_28203,Cc1cc2c(o1)CCO2,4.67966,1.2197,0.98682,0.7445,76.93,-0.1843,0.0217,0.206,1186.0286,0.137216,-421.847936,-421.840108,-421.839163,-421.880583,29.035,-1750.2418277101,-1760.4394764691,-1769.921764968,-1634.5881539561 -gdb_28204,Cc1cc2c([nH]1)COC2,4.75635,1.15486,0.94574,2.9922,80.94,-0.1908,0.0413,0.2321,1233.1559,0.14961,-401.980557,-401.972382,-401.971438,-402.013547,30.267,-1821.191760304,-1832.0602161841,-1842.136128197,-1699.0157580041 -gdb_28205,Cc1cc2c(o1)COC2,4.79655,1.18338,0.96643,1.9194,76.81,-0.2069,0.018,0.225,1199.1931,0.137166,-421.848838,-421.84101,-421.840066,-421.881456,28.831,-1750.8078408281,-1761.0054895871,-1770.488405595,-1635.1359693131 -gdb_28206,Cc1cc2c([nH]1)OCC2,4.63807,1.19498,0.96876,0.5737,80.75,-0.164,0.0603,0.2243,1218.5435,0.149652,-401.981405,-401.973246,-401.972302,-402.014178,30.609,-1821.723887936,-1832.6023839601,-1842.678295973,-1699.4117161831 -gdb_28207,Cc1cc2c([nH]1)OCO2,4.90395,1.22969,0.99993,2.0527,73.42,-0.1658,0.041,0.2067,1151.1136,0.125536,-437.887005,-437.87922,-437.878276,-437.919197,29.198,-1626.153805487,-1635.48925688,-1644.3791768831,-1516.5919891051 -gdb_28208,Cc1cc2c([nH]1)NCC2,4.54656,1.18065,0.96015,1.4893,85.13,-0.1636,0.0546,0.2182,1244.3735,0.162461,-382.104256,-382.096098,-382.095154,-382.136824,31.319,-1886.5430576001,-1898.310733877,-1908.979641895,-1757.3646823691 -gdb_28209,Cc1cc2c(o1)NCC2,4.61976,1.21109,0.98088,1.1974,81.43,-0.1686,0.0394,0.208,1210.0173,0.150142,-401.975794,-401.967964,-401.967019,-402.008105,29.841,-1818.202934937,-1829.2878814221,-1839.363165926,-1695.6008540261 -gdb_28210,Cc1cc2c(o1)OCC2,4.67399,1.22844,0.99156,1.7131,76.68,-0.1785,0.0377,0.2162,1183.8814,0.137346,-421.851791,-421.843945,-421.843001,-421.884526,29.018,-1752.6608749051,-1762.8472285021,-1772.3301445101,-1637.0624219431 -gdb_28211,Cc1cc2c(o1)OCO2,4.94431,1.25917,1.02006,0.7872,69.36,-0.178,0.0213,0.1993,1120.1596,0.113013,-457.753848,-457.746318,-457.745374,-457.785949,27.793,-1554.8675280691,-1563.474441513,-1571.7713655111,-1451.9861725011 -gdb_28212,Cc1nc2c(o1)CCC2,4.54397,1.22203,0.98833,1.4316,79.77,-0.2133,0.0134,0.2267,1207.3562,0.149929,-402.000702,-401.992834,-401.99189,-402.033457,29.265,-1833.832929109,-1844.8940302521,-1854.969942265,-1711.509462194 -gdb_28213,Cc1[nH]c2c(n1)NCC2,4.67261,1.22139,0.99122,3.2925,80.91,-0.1688,0.0353,0.2041,1197.4212,0.151136,-398.166122,-398.158169,-398.157225,-398.198795,30.001,-1776.76035805,-1787.767493419,-1797.843405432,-1654.0252452311 -gdb_28214,Cc1nc2c(o1)CCN2,4.71317,1.24713,1.0092,1.6762,76.64,-0.185,0.0116,0.1966,1167.0668,0.138633,-418.035414,-418.027729,-418.026785,-418.067832,28.664,-1707.0108501731,-1717.2976052101,-1726.780521218,-1590.8532866921 -gdb_28215,Cc1[nH]c2c(n1)OCC2,4.72899,1.23801,1.00169,4.5131,76.64,-0.1811,0.0284,0.2095,1171.3505,0.138359,-418.041822,-418.033898,-418.032954,-418.074735,29.131,-1711.0319278451,-1721.1687082311,-1730.651624239,-1595.184981319 -gdb_28216,Cc1nc2c(o1)CCO2,4.76499,1.26245,1.01819,2.5493,72.47,-0.1972,0.0047,0.202,1142.6335,0.125767,-437.909788,-437.902073,-437.901129,-437.942635,27.848,-1640.4503430341,-1649.829720057,-1658.71964006,-1531.299545047 -gdb_28217,Cc1nc2c(o1)CNC2,4.73317,1.22336,0.99215,1.6367,76.01,-0.2123,0.0088,0.2211,1179.084,0.138362,-418.031589,-418.023668,-418.022724,-418.064736,28.768,-1704.610628248,-1714.749291161,-1724.232207169,-1588.910518828 -gdb_28218,Cc1[nH]c2c(n1)COC2,4.84232,1.19239,0.97432,3.9522,76.54,-0.2063,0.0272,0.2334,1189.3078,0.138144,-418.03952,-418.031544,-418.0306,-418.072505,29.043,-1709.587402127,-1719.6915520451,-1729.174468053,-1593.785636249 -gdb_28219,Cc1nc2c(o1)COC2,4.89163,1.21833,0.99363,1.8316,72.46,-0.2244,0.0019,0.2262,1157.9166,0.125637,-437.907775,-437.900091,-437.899147,-437.94041,27.746,-1639.1871674171,-1648.585997219,-1657.475917222,-1529.903337522 -gdb_28220,Cc1[nH]c2c(n1)CCO2,4.70871,1.2318,0.99523,2.188,76.44,-0.178,0.0441,0.2221,1176.8026,0.138112,-418.039209,-418.031204,-418.03026,-418.07223,29.402,-1709.392246828,-1719.478198985,-1728.961114993,-1593.613071274 -gdb_28221,Cc1[nH]c2c(n1)OCO2,4.99192,1.27268,1.03144,3.4589,69.18,-0.1764,0.0249,0.2012,1108.0517,0.114027,-453.94481,-453.937207,-453.936263,-453.977002,27.964,-1513.822791888,-1522.383269666,-1530.680193664,-1410.6383494731 -gdb_28222,Cc1nc2c(o1)NCC2,4.69601,1.2467,1.00706,2.0416,77.13,-0.1836,0.0221,0.2057,1169.3826,0.138541,-418.035215,-418.027503,-418.026559,-418.067594,28.794,-1706.885975882,-1717.1557881761,-1726.638704184,-1590.70393955 -gdb_28223,Cc1nc2c(o1)OCC2,4.74727,1.26326,1.01678,1.0178,72.48,-0.1939,0.0194,0.2132,1144.4942,0.125621,-437.909706,-437.901893,-437.900949,-437.94332,28.011,-1640.3988872961,-1649.716768437,-1658.60668844,-1531.729388712 -gdb_28224,Cc1nc2c(o1)OCO2,5.03386,1.30013,1.0503,1.2982,65.33,-0.1904,0.0014,0.1918,1079.2655,0.101304,-473.810839,-473.803409,-473.802465,-473.843029,26.774,-1442.0257221441,-1449.806206235,-1457.510134228,-1345.577588844 -gdb_28225,c1c2c([nH]c1N)CCC2,4.48732,1.16544,0.94806,1.3437,84.39,-0.1728,0.0551,0.2278,1244.44,0.163019,-382.113792,-382.105656,-382.104712,-382.14641,31.445,-1892.526983424,-1904.3084648991,-1914.977372917,-1763.379983643 -gdb_28226,c1c2c(oc1N)CCC2,4.51527,1.20053,0.96871,1.3715,80.81,-0.1727,0.0443,0.217,1208.1059,0.150501,-401.985192,-401.977321,-401.976376,-402.017554,30.267,-1824.100264519,-1835.1594831351,-1845.234767639,-1701.5301865671 -gdb_28227,c1c2c([nH]c1N)CCN2,4.65113,1.18819,0.96626,1.0994,81.28,-0.1542,0.0529,0.207,1203.979,0.151685,-398.148229,-398.14025,-398.139306,-398.180559,30.962,-1765.5323395131,-1776.523159648,-1786.599071661,-1642.5819911071 -gdb_28228,c1c2c(oc1N)CCN2,4.68426,1.22368,0.98847,0.8718,77.58,-0.1606,0.0438,0.2044,1167.577,0.139276,-418.019259,-418.011641,-418.010697,-418.051152,29.65,-1696.873442278,-1707.2022404181,-1716.685156426,-1580.3864365721 -gdb_28229,c1c2c([nH]c1N)CCO2,4.70669,1.20352,0.97633,2.2606,77.09,-0.1635,0.046,0.2094,1177.2935,0.138938,-418.024556,-418.016654,-418.01571,-418.05696,30.109,-1700.1973574511,-1710.3479430351,-1719.830859043,-1584.0310088441 -gdb_28230,c1c2c(oc1N)CCO2,4.73595,1.23749,0.99696,1.617,73.44,-0.1682,0.0384,0.2065,1142.853,0.12642,-437.894214,-437.886607,-437.885663,-437.926307,28.883,-1630.677517868,-1640.1246658631,-1649.014585866,-1521.0535780951 -gdb_28231,c1c2c([nH]c1N)COC2,4.81297,1.16161,0.9508,2.9443,76.67,-0.1854,0.046,0.2313,1195.7588,0.138705,-418.025291,-418.017206,-418.016262,-418.058272,29.932,-1700.658576566,-1710.694328003,-1720.177244011,-1584.854300652 -gdb_28232,c1c2c(oc1N)COC2,4.85083,1.19708,0.97307,2.9658,73.29,-0.1841,0.0342,0.2183,1158.6795,0.126221,-437.894615,-437.886889,-437.885944,-437.927003,28.756,-1630.929148977,-1640.3016234011,-1649.190915895,-1521.490324359 -gdb_28233,c1c2c([nH]c1N)OCC2,4.69436,1.19973,0.97351,0.7591,76.01,-0.1648,0.0607,0.2255,1182.8445,0.138754,-418.025619,-418.017556,-418.016612,-418.058429,30.254,-1700.864399518,-1710.9139561531,-1720.396872161,-1584.952819565 -gdb_28234,c1c2c([nH]c1N)OCO2,4.9653,1.24343,1.01003,1.9605,69.46,-0.1613,0.0384,0.1997,1110.0587,0.114829,-453.931645,-453.924082,-453.923138,-453.963621,28.71,-1505.561635903,-1514.147214041,-1522.444138039,-1402.241651544 -gdb_28235,c1c2c(oc1N)NCC2,4.66961,1.21597,0.98542,1.5815,77.22,-0.1694,0.0382,0.2076,1174.6308,0.139179,-418.021222,-418.013564,-418.01262,-418.053253,29.573,-1698.105242445,-1708.408940225,-1717.891856233,-1581.704832981 -gdb_28236,c1c2c(oc1N)OCC2,4.72335,1.23267,0.99554,0.8599,72.56,-0.1796,0.036,0.2157,1149.3198,0.12634,-437.897463,-437.889768,-437.888824,-437.930038,28.764,-1632.7162946091,-1642.108221812,-1650.998141815,-1523.394814174 -gdb_28237,c1c2c(oc1N)OCO2,5.00062,1.26613,1.02612,0.9248,65.49,-0.1783,0.0193,0.1976,1084.3752,0.101972,-473.79985,-473.792496,-473.791552,-473.83167,27.577,-1435.1300257431,-1442.958200518,-1450.6621285111,-1338.449714113 -gdb_28238,C1Cc2c(oc(n2)N)C1,4.59128,1.24069,0.99751,1.6508,76.07,-0.1918,0.0351,0.2269,1165.0967,0.139454,-418.051588,-418.044071,-418.043127,-418.083585,28.947,-1717.160180739,-1727.552357288,-1737.035273296,-1600.738435969 -gdb_28239,C1CNc2c1oc(n2)N,4.7712,1.26955,1.02184,1.0176,72.85,-0.1725,0.034,0.2066,1122.2953,0.128218,-434.086875,-434.079597,-434.078653,-434.118424,28.305,-1590.698919478,-1600.351890425,-1609.241810428,-1480.373424643 -gdb_28240,C1COc2c1[nH]c(n2)N,4.78055,1.25218,1.00886,4.2016,72.53,-0.1689,0.0424,0.2113,1131.9127,0.12758,-434.090245,-434.082465,-434.08152,-434.12264,28.969,-1592.813624808,-1602.1515862371,-1611.040878731,-1483.019002587 -gdb_28241,C1COc2c1oc(n2)N,4.82202,1.28689,1.03264,2.613,68.7,-0.182,0.0275,0.2095,1096.82,0.115438,-453.961206,-453.953965,-453.953021,-453.992908,27.489,-1524.111429452,-1532.899065488,-1541.195989486,-1420.619507627 -gdb_28242,C1c2c(oc(n2)N)CN1,4.78754,1.23884,1.00071,2.6426,72.08,-0.196,0.0306,0.2266,1137.5397,0.127973,-434.08226,-434.074671,-434.073727,-434.114761,28.447,-1587.802965443,-1597.2607810911,-1606.150701094,-1478.074859176 -gdb_28243,C1c2c(oc(n2)N)CO1,4.94669,1.23662,1.00272,2.838,68.72,-0.2031,0.0244,0.2275,1115.8469,0.115117,-453.958716,-453.951357,-453.950413,-453.990644,27.484,-1522.548932042,-1531.262522016,-1539.559446014,-1419.198827251 -gdb_28244,C1Oc2c(nc([nH]2)N)O1,5.04915,1.29948,1.04986,3.0873,65.27,-0.1695,0.0246,0.1941,1060.4773,0.103766,-469.993473,-469.986353,-469.985409,-470.024802,27.274,-1395.755091011,-1403.729475383,-1411.433403376,-1298.406482296 -gdb_28245,C1CNc2c1nc(o2)N,4.74231,1.26467,1.01559,2.4014,72.56,-0.1692,0.0425,0.2117,1128.3803,0.127974,-434.083555,-434.07608,-434.075135,-434.11548,28.489,-1588.615589598,-1598.144941272,-1607.034233766,-1478.526038147 -gdb_28246,C1COc2c1nc(o2)N,4.80325,1.28203,1.02697,0.9832,68.11,-0.1772,0.0407,0.2179,1102.6181,0.115151,-453.957801,-453.950378,-453.949433,-453.989919,27.71,-1521.974761307,-1530.648190705,-1538.944487194,-1418.743883226 -gdb_28247,C1Oc2c(oc(n2)N)O1,5.09708,1.33266,1.07189,1.7431,61.42,-0.1785,0.0143,0.1928,1029.7151,0.090958,-489.860334,-489.853356,-489.852412,-489.891622,26.338,-1324.4801087551,-1331.655046661,-1338.7659786491,-1233.843336304 -gdb_28248,c1c2c([nH]c1O)CCC2,4.51422,1.17117,0.94916,0.8305,79.68,-0.1696,0.0651,0.2347,1215.2088,0.150392,-401.992381,-401.984454,-401.98351,-402.024567,30.789,-1828.6114267201,-1839.6355048321,-1849.711416845,-1705.930907184 -gdb_28249,c1c2c([nH]c1O)CCN2,4.68266,1.19413,0.9684,1.1927,76.32,-0.1553,0.0611,0.2164,1174.5814,0.139082,-418.026701,-418.018947,-418.018003,-418.058613,30.227,-1701.5433642561,-1711.7868211721,-1721.26973718,-1585.068281221 -gdb_28250,c1c2c([nH]c1O)CCO2,4.7383,1.20988,0.97899,1.6072,72.18,-0.1648,0.0536,0.2185,1147.746,0.126375,-437.902772,-437.895118,-437.894174,-437.93472,29.331,-1636.0477398901,-1645.4653949621,-1654.355314965,-1526.3328113121 -gdb_28251,[O-]C1=CC2=C(C[NH2+]C2)O1,4.56545,1.21928,0.98521,13.4634,84.54,-0.1263,-0.0149,0.1114,1141.5754,0.126449,-437.84818,-437.840845,-437.839901,-437.880144,28.215,-1601.7907685621,-1611.4085990051,-1620.298519008,-1492.0858801281 -gdb_28252,c1c2c([nH]c1O)COC2,4.84418,1.16748,0.95199,2.644,72.13,-0.1806,0.0566,0.2372,1166.3315,0.126054,-437.903569,-437.895677,-437.894733,-437.936116,29.308,-1636.5478645631,-1645.816172493,-1654.706092496,-1527.2088138761 -gdb_28253,c1c2c([nH]c1O)OCC2,4.7246,1.20832,0.9757,0.8246,71.28,-0.1556,0.0712,0.2268,1151.991,0.125961,-437.902265,-437.894289,-437.893345,-437.934731,29.793,-1635.729592827,-1644.9451900011,-1653.835110004,-1526.339713911 -gdb_28254,c1c2c([nH]c1O)OCO2,4.99516,1.25446,1.01632,1.7281,64.7,-0.1645,0.04,0.2045,1078.2811,0.102348,-473.80871,-473.801452,-473.800508,-473.840167,27.802,-1440.6897554831,-1448.578171122,-1456.282099115,-1343.781658086 -gdb_28255,c1c2c([nH]c1O)NCC2,4.62473,1.19377,0.96692,0.9719,75.75,-0.1559,0.0689,0.2248,1177.6547,0.138889,-418.026153,-418.018249,-418.017305,-418.058318,30.388,-1701.1994893241,-1711.3488198901,-1720.831735898,-1584.8831660661 -gdb_28256,C1Cc2c(nc([nH]2)O)C1,4.59027,1.21386,0.97971,2.04,75.06,-0.1877,0.0554,0.2432,1170.4523,0.139634,-418.060613,-418.053157,-418.052213,-418.092438,29.004,-1722.823449464,-1733.2539040621,-1742.73682007,-1606.2937731461 -gdb_28257,C1Cc2c(oc(n2)O)C1,4.63107,1.24229,0.99923,0.8917,71,-0.2068,0.0304,0.2372,1140.1114,0.127339,-437.929191,-437.922035,-437.92109,-437.960962,27.426,-1652.625900161,-1662.3560547151,-1671.245347209,-1542.79990249 -gdb_28258,C1CNc2c1[nH]c(n2)O,4.76884,1.2425,1.00355,1.9862,71.71,-0.1666,0.0515,0.2181,1127.6142,0.128389,-434.096389,-434.089132,-434.088188,-434.12787,28.384,-1596.669040104,-1606.3351887401,-1615.225108743,-1486.300874657 -gdb_28259,C1CNc2c1oc(n2)O,4.81087,1.27075,1.02319,1.3916,67.72,-0.1839,0.029,0.2129,1098.0555,0.116081,-453.964097,-453.957159,-453.956215,-453.99544,26.8,-1525.925557971,-1534.9033292341,-1543.200253232,-1422.208360415 -gdb_28260,C1COc2c1[nH]c(n2)O,4.82269,1.26126,1.01588,3.0501,67.5,-0.1779,0.0434,0.2212,1100.7187,0.115688,-453.971819,-453.964646,-453.963702,-454.00337,27.472,-1530.771182469,-1539.601489117,-1547.898413115,-1427.1845067851 -gdb_28261,C1COc2c1oc(n2)O,4.86045,1.28718,1.03293,1.2788,63.59,-0.1945,0.0226,0.2171,1073.627,0.103269,-473.838127,-473.831198,-473.830254,-473.869724,25.974,-1459.1491877361,-1467.244053836,-1474.9479818291,-1362.3289415991 -gdb_28262,C1c2c(nc([nH]2)O)CN1,4.78807,1.21103,0.98257,2.4356,71,-0.1927,0.0507,0.2434,1142.874,0.128353,-434.092168,-434.084718,-434.083774,-434.124168,28.387,-1594.0203246151,-1603.5653640141,-1612.455284017,-1483.977836339 -gdb_28263,C1c2c(nc([nH]2)O)CO1,4.94035,1.20987,0.98389,2.7951,67.72,-0.1992,0.0455,0.2448,1121.4437,0.115286,-453.969593,-453.962233,-453.961289,-454.001575,27.521,-1529.374347435,-1538.0873099001,-1546.384233898,-1426.0581281301 -gdb_28264,C1COc2c1nc([nH]2)O,4.80461,1.25,1.00543,1.0241,66.95,-0.1719,0.066,0.2379,1109.3251,0.115182,-453.967603,-453.960167,-453.959223,-453.999632,27.989,-1528.125604525,-1536.7908763061,-1545.087800304,-1424.8388781431 -gdb_28265,C1Oc2c(nc([nH]2)O)O1,5.09291,1.30439,1.05295,2.0436,60.09,-0.1765,0.0267,0.2031,1033.7018,0.091437,-489.873222,-489.866403,-489.865459,-489.904313,26.078,-1332.567444747,-1339.842156584,-1346.953088572,-1241.807053023 -gdb_28266,C1CNc2c1nc([nH]2)O,4.70347,1.23627,0.99751,1.8604,71.26,-0.1714,0.0601,0.2315,1133.8881,0.128119,-434.092802,-434.085412,-434.084468,-434.124497,28.611,-1594.418165321,-1604.00085526,-1612.890775263,-1484.1842868001 -gdb_28267,C1CNc2c1nc(o2)O,4.77324,1.2668,1.01739,3.2378,67.57,-0.1817,0.037,0.2186,1103.1064,0.115448,-453.958511,-453.951277,-453.950333,-453.990253,27.34,-1522.420292697,-1531.212321296,-1539.509245294,-1418.953471232 -gdb_28268,C1COc2c1nc(o2)O,4.82751,1.28304,1.02696,2.1046,63.06,-0.189,0.0372,0.2263,1078.8313,0.102402,-473.832294,-473.824935,-473.823991,-473.86485,26.722,-1455.488927739,-1463.313964969,-1471.017892962,-1359.270462733 -gdb_28269,C1Oc2c(oc(n2)O)O1,5.14754,1.33258,1.07223,0.3949,56.19,-0.1898,0.0101,0.1999,1006.7665,0.078728,-509.736156,-509.729482,-509.728538,-509.76728,24.918,-1258.8282346481,-1265.305382546,-1271.8233185291,-1174.826114854 -gdb_28270,CC1=Cc2cccn2C1,4.94936,1.23433,1.00022,2.2131,90.03,-0.1789,-0.0057,0.1732,1181.5068,0.150109,-364.868613,-364.861115,-364.860171,-364.900361,29.511,-1887.621745571,-1898.9156525531,-1908.991564566,-1764.922400765 -gdb_28271,CC1=Cc2cncn2C1,5.13181,1.22965,1.00435,4.3727,84.6,-0.1969,-0.0166,0.1803,1156.8677,0.139082,-380.925698,-380.918442,-380.917498,-380.957309,28.042,-1774.838925492,-1785.3955093991,-1794.878425407,-1658.4309859201 -gdb_28272,CC1=Cc2nccn2C1,5.03456,1.25865,1.01968,4.2232,84.11,-0.1972,-0.0184,0.1788,1146.6536,0.13887,-380.927713,-380.920423,-380.919479,-380.959349,28.194,-1776.103356127,-1786.6386047281,-1796.121520736,-1659.71110428 -gdb_28273,CC1=Cc2c[nH]cc2C1,4.92355,1.18557,0.96686,1.3879,88.73,-0.1816,0.0162,0.1978,1209.6648,0.150123,-364.865841,-364.858225,-364.857281,-364.897528,30.366,-1885.882290623,-1897.1021515431,-1907.178063556,-1763.1446677681 -gdb_28274,CC1=Cc2cocc2C1,5.0132,1.18312,0.96863,1.597,83.88,-0.2007,-0.0019,0.1988,1189.4342,0.137828,-384.733048,-384.725772,-384.724828,-384.764565,28.753,-1814.824426481,-1825.3690877171,-1834.852003725,-1698.7176912291 -gdb_28275,Cc1[nH]c2c[nH]cc2n1,5.25149,1.2702,1.02937,3.2156,79.91,-0.1781,0.0205,0.1986,1119.0573,0.127267,-396.982955,-396.97536,-396.974415,-397.014774,29.385,-1662.164036961,-1671.6187150641,-1680.508007558,-1552.263993228 -gdb_28276,Cc1nc2c[nH]cc2o1,5.31515,1.29934,1.05091,2.1523,75.43,-0.1982,0.0054,0.2036,1087.8934,0.115231,-416.855137,-416.84802,-416.847076,-416.88658,27.531,-1594.228030094,-1603.0941047551,-1611.391028753,-1490.82960711 -gdb_28277,Cc1[nH]c2cocc2n1,5.35682,1.26755,1.0316,3.6641,75.3,-0.1942,-0.0037,0.1906,1099.3144,0.114842,-416.847457,-416.840212,-416.839268,-416.879082,27.773,-1589.4087609741,-1598.1945144831,-1606.491438481,-1486.124544628 -gdb_28278,Cc1nc2cocc2o1,5.41987,1.29682,1.05328,1.4732,70.96,-0.2158,-0.0184,0.1974,1068.4017,0.102762,-436.718233,-436.711455,-436.710511,-436.749492,25.948,-1520.590476453,-1528.780723921,-1536.484651914,-1423.814155946 -gdb_28279,c1c2c(c[nH]1)oc(n2)N,5.37893,1.32203,1.06219,1.7378,71.4,-0.1866,0.0285,0.2151,1046.1565,0.104675,-432.908173,-432.901326,-432.900381,-432.939025,27.37,-1478.904426074,-1487.050747912,-1494.754048396,-1381.512519238 -gdb_28280,c1c2c(co1)nc([nH]2)N,5.40964,1.2881,1.04244,4.0189,71.64,-0.19,0.013,0.203,1057.5589,0.104627,-432.900319,-432.893551,-432.892607,-432.931103,27.175,-1473.975970388,-1482.171865437,-1489.87579343,-1376.54139294 -gdb_28281,c1c2c(co1)oc(n2)N,5.4823,1.32135,1.0655,2.8148,67.31,-0.2042,0.0058,0.21,1025.7982,0.092315,-452.773141,-452.766699,-452.765755,-452.803725,25.731,-1406.441569281,-1413.95347952,-1421.064411508,-1315.619054166 -gdb_28282,CC1=CN2C3CC3C2=C1,4.91594,1.23197,1.11384,1.5467,84.6,-0.1951,0.0227,0.2178,1133.9826,0.149271,-364.786129,-364.778724,-364.777779,-364.8179,29.33,-1835.862293215,-1847.2145585341,-1857.289843038,-1713.177381116 -gdb_28283,CC1=CN2C3CC3C2=N1,4.9815,1.27885,1.15782,3.046,79.54,-0.2109,0.008,0.2189,1088.1764,0.137791,-380.846452,-380.839248,-380.838304,-380.878052,28.163,-1725.111347278,-1735.7005616531,-1745.183477661,-1608.6965051071 -gdb_28284,NC1=CN2C3CC3C2=C1,4.87754,1.26081,1.13964,2.0038,81.03,-0.1767,0.0214,0.1981,1084.4244,0.138532,-380.831139,-380.824005,-380.823061,-380.862335,29.105,-1715.502301961,-1726.135441966,-1735.618357974,-1598.833946154 -gdb_28285,NC1=CN2C3CC3C2=N1,4.94768,1.31385,1.18807,2.8492,76.17,-0.1851,0.0062,0.1913,1037.591,0.127203,-396.895376,-396.888497,-396.887553,-396.92635,27.853,-1607.20742625,-1617.111400797,-1626.0013208,-1496.777137412 -gdb_28286,OC1=CN2C3CC3C2=C1,4.9135,1.26164,1.14011,1.8887,76.29,-0.1879,0.0159,0.2038,1059.7981,0.125947,-400.708914,-400.70195,-400.701006,-400.740025,28.12,-1651.075952931,-1660.927216722,-1669.817136725,-1541.091822992 -gdb_28287,OC1=CN2C3CC3C2=N1,4.99623,1.31523,1.18917,2.7355,71.45,-0.2,-0.0011,0.1989,1013.4319,0.114944,-416.77599,-416.769422,-416.768477,-416.80676,26.51,-1544.562575271,-1553.7731523731,-1562.069448862,-1440.74183873 -gdb_28288,CC1=Cn2cccc2C1,4.93431,1.23378,0.99915,1.9378,88.09,-0.1947,0.0033,0.198,1183.017,0.149866,-364.865753,-364.858271,-364.857327,-364.897416,29.695,-1885.827069831,-1897.1310169571,-1907.20692897,-1763.07438676 -gdb_28289,CC1=Cn2ccnc2C1,5.03937,1.25576,1.01788,3.6407,82.49,-0.2075,-0.0089,0.1986,1148.6247,0.138496,-380.924533,-380.917245,-380.916301,-380.956084,28.453,-1774.107877507,-1784.644381126,-1794.127297134,-1657.662287395 -gdb_28290,Cc1cn2ccnc2o1,5.32241,1.33738,1.07597,4.4358,74.13,-0.2152,0.0088,0.224,1070.7825,0.115021,-416.853192,-416.846257,-416.845312,-416.884447,26.754,-1593.007525089,-1601.987806388,-1610.284102877,-1489.4911304131 -gdb_28291,CC1=Cn2cncc2C1,5.1167,1.22941,1.0035,4.2433,82.82,-0.2124,-0.0095,0.2029,1158.109,0.138824,-380.922686,-380.915441,-380.914497,-380.954233,28.213,-1772.948868384,-1783.51235489,-1792.995270898,-1656.500768236 -gdb_28292,c1cn2cc(oc2n1)N,5.39579,1.35572,1.08499,5.0915,70.27,-0.2002,0.0276,0.2277,1031.8322,0.103977,-432.898142,-432.891263,-432.890319,-432.929248,26.791,-1472.609883295,-1480.736124845,-1488.440052838,-1375.377363745 -gdb_28293,Cc1cc2n(c1)C=CC2,4.94975,1.22706,0.99538,1.2828,87.9,-0.1928,0.0022,0.195,1190.399,0.149611,-364.863747,-364.85612,-364.855175,-364.895762,29.87,-1884.568286777,-1895.781245098,-1905.856529602,-1762.036486874 -gdb_28294,Cc1cn2c(n1)CC=C2,5.03857,1.27108,1.02791,2.9316,82.53,-0.2043,-0.0101,0.1942,1145.7537,0.138192,-380.925274,-380.917867,-380.916923,-380.957095,28.67,-1774.572861676,-1785.0346917241,-1794.517607732,-1658.296698994 -gdb_28295,Cc1cn2cc[nH]c2n1,5.25607,1.30598,1.05288,3.1433,78.24,-0.1917,0.0289,0.2205,1102.55,0.127008,-396.984695,-396.977247,-396.976302,-397.016394,28.771,-1663.255902621,-1672.802824547,-1681.692117041,-1553.280557808 -gdb_28296,Cc1cn2ccoc2n1,5.32216,1.32122,1.06544,3.8064,73.82,-0.213,0.0059,0.219,1078.2259,0.114818,-416.850145,-416.843142,-416.842198,-416.881553,26.935,-1591.095505166,-1600.0331158531,-1608.330039851,-1487.675119367 -gdb_28297,c1c(cn2c1CC=C2)N,5.01452,1.23862,1.00076,1.338,84.68,-0.1681,0.0058,0.1738,1151.3367,0.13873,-380.907546,-380.900077,-380.899133,-380.939119,29.837,-1763.448382124,-1773.871306614,-1783.354222622,-1647.01659721 -gdb_28298,c1c(nc2n1C=CC2)N,5.1067,1.28672,1.03568,2.5108,79.35,-0.1768,-0.007,0.1698,1105.6805,0.127425,-396.97279,-396.965593,-396.964648,-397.004106,28.556,-1655.785407976,-1665.4898346611,-1674.379127155,-1545.569727216 -gdb_28299,c1cn2cc(nc2[nH]1)N,5.32638,1.32305,1.0612,2.6276,75.02,-0.1709,0.0361,0.207,1062.7491,0.116273,-413.032649,-413.025407,-413.024463,-413.063841,28.681,-1544.743297863,-1553.53030639,-1561.827230388,-1440.827179954 -gdb_28300,c1coc2n1cc(n2)N,5.39263,1.33971,1.07447,3.3849,70.84,-0.1845,0.0124,0.1969,1038.2026,0.104012,-432.898227,-432.891405,-432.890461,-432.929172,26.905,-1472.66322156,-1480.8252311231,-1488.529159116,-1375.329673061 -gdb_28301,c1c(cn2c1CC=C2)O,5.04836,1.23966,1.0014,1.6886,79.42,-0.1794,0.0009,0.1803,1125.2109,0.126132,-400.785415,-400.778128,-400.777184,-400.816861,28.884,-1699.08101894,-1708.729597324,-1717.619517327,-1589.3071045161 -gdb_28302,c1c(nc2n1C=CC2)O,5.14653,1.28987,1.03798,2.6939,74.21,-0.1906,-0.0129,0.1777,1079.126,0.115215,-416.85369,-416.846869,-416.845925,-416.884678,27.218,-1593.320024571,-1602.3718418961,-1610.668765894,-1489.6360849921 -gdb_28303,c1cn2cc(nc2[nH]1)O,5.36898,1.32645,1.06366,3.5045,69.87,-0.1833,0.0312,0.2144,1036.4899,0.104085,-432.91364,-432.906773,-432.905829,-432.94452,27.319,-1482.335017777,-1490.468789435,-1498.172717428,-1384.9606811931 -gdb_28304,c1coc2n1cc(n2)O,5.4368,1.34312,1.07704,3.0657,65.69,-0.1993,0.0066,0.2059,1012.1633,0.091817,-452.778679,-452.772226,-452.771282,-452.809327,25.514,-1409.9167141231,-1417.4217217631,-1424.532653751,-1319.134359584 -gdb_28305,Cc1cc2n(c1)CC=C2,4.9503,1.22851,0.99645,1.6211,89.46,-0.1813,-0.0083,0.1729,1188.6818,0.149938,-364.866113,-364.858497,-364.857553,-364.898178,29.656,-1886.052973071,-1897.2728339911,-1907.348746004,-1763.552548618 -gdb_28306,Cc1cn2c(n1)C=CC2,5.035,1.27258,1.02884,3.513,84.06,-0.1969,-0.0212,0.1757,1144.697,0.138646,-380.92791,-380.920549,-380.919605,-380.959721,28.369,-1776.2269754,-1786.7176708621,-1796.20058687,-1659.944537628 -gdb_28307,c1c(cn2c1C=CC2)N,5.01617,1.23976,1.00167,1.6869,86.01,-0.1652,-0.0065,0.1588,1149.8176,0.139011,-380.909631,-380.902151,-380.901207,-380.941303,29.623,-1764.756738389,-1775.17276028,-1784.655676288,-1648.387076866 -gdb_28308,c1c(nc2n1CC=C2)N,5.10433,1.28789,1.03649,3.1059,81.04,-0.1739,-0.019,0.1548,1104.8099,0.127864,-396.975461,-396.968301,-396.967357,-397.006799,28.246,-1657.461484515,-1667.189129033,-1676.079049036,-1547.259608953 -gdb_28309,c1c(cn2c1C=CC2)O,5.05039,1.24098,1.00243,1.6087,81.08,-0.174,-0.0108,0.1632,1123.573,0.126435,-400.787819,-400.780542,-400.779597,-400.819307,28.682,-1700.589550576,-1710.2444040501,-1719.133696544,-1590.84199153 -gdb_28310,c1c(nc2n1CC=C2)O,5.14367,1.29145,1.03898,3.1035,76.09,-0.1858,-0.0248,0.161,1078.0418,0.115661,-416.856663,-416.849883,-416.848938,-416.88766,26.922,-1595.1856088281,-1604.263154022,-1612.559450511,-1491.50731683 -gdb_28311,Cc1c(cn2c1CC2)N,3.04553,1.45595,1.0125,1.7931,86.08,-0.1708,0.0494,0.2202,1183.8142,0.160753,-382.071385,-382.062649,-382.061705,-382.104626,32.858,-1865.9162092611,-1877.3211853361,-1887.990093354,-1737.1601475871 -gdb_28312,Cc1c(cn2c1CC2)O,3.05847,1.45786,1.01266,2.0668,81.49,-0.1811,0.0461,0.2271,1162.1669,0.148038,-401.949411,-401.94073,-401.939786,-401.982837,31.993,-1801.64736499,-1812.198301316,-1822.274213329,-1679.7449566141 -gdb_28313,Cc1cn2c(c1C)CC2,3.03067,1.42225,0.99275,1.6905,89.53,-0.1886,0.0597,0.2483,1229.1355,0.171304,-366.027519,-366.018387,-366.017443,-366.0621,33.195,-1986.994070811,-1999.0397335751,-2010.301637598,-1852.70149723 -gdb_28314,Cc1cn2c(c1N)CC2,3.11211,1.4363,1.00806,1.3505,86.23,-0.1694,0.0521,0.2215,1191.7555,0.160767,-382.070115,-382.061312,-382.060368,-382.103533,32.824,-1865.119272831,-1876.482205803,-1887.151113821,-1736.4742802501 -gdb_28315,Cc1cn2c(c1O)CC2,3.15603,1.43298,1.00776,1.394,82.05,-0.1797,0.0506,0.2303,1173.7135,0.148021,-401.947884,-401.939154,-401.93821,-401.981422,32.016,-1800.689158747,-1811.209347132,-1821.285259145,-1678.857031379 -gdb_28316,c1c(c(c2n1CC2)N)O,3.20586,1.45011,1.02413,3.4015,77.49,-0.1802,0.0395,0.2197,1129.7099,0.138182,-417.994832,-417.986807,-417.985863,-418.027253,30.735,-1681.545279935,-1691.618681912,-1701.10159792,-1565.389598981 -gdb_28317,c1c(c(c2n1CC2)N)N,3.15119,1.46191,1.02695,1.3328,82.53,-0.1709,0.0471,0.218,1148.1957,0.150254,-398.114992,-398.106519,-398.105575,-398.147966,32.234,-1744.67582288,-1755.356653569,-1765.432565582,-1622.12959027 -gdb_28318,NC1=CN2CCC2=C1O,3.17973,1.46903,1.03271,1.7266,78.56,-0.1739,0.0364,0.2103,1124.9744,0.137494,-417.991273,-417.982919,-417.981975,-418.023894,31.669,-1679.311975404,-1689.17892692,-1698.661842928,-1563.28179625 -gdb_28319,c1c(c(c2n1CC2)O)O,3.21648,1.46879,1.03315,2.48,73.83,-0.1837,0.0395,0.2232,1103.7631,0.124958,-437.870027,-437.861877,-437.860933,-437.902546,30.655,-1615.499957685,-1624.6063682931,-1633.496288296,-1506.143336746 -gdb_28320,Cc1cc2n(c1)CCC2,4.51381,1.17557,0.96008,1.9813,88.15,-0.1875,0.0554,0.2429,1265.068,0.173945,-366.070941,-366.062852,-366.061908,-366.103593,31.153,-2014.241766609,-2026.9419212601,-2038.203825283,-1878.738728167 -gdb_28321,Cc1cn2c(n1)CCC2,4.58036,1.21624,0.9891,3.5031,83.34,-0.2024,0.0441,0.2466,1220.9111,0.162665,-382.134297,-382.126417,-382.125473,-382.166796,29.922,-1905.394055469,-1917.3361792481,-1928.005087266,-1776.172382117 -gdb_28322,Cc1cc2n(c1)CCN2,4.67629,1.19622,0.97595,2.5029,84.66,-0.1659,0.0622,0.2281,1227.847,0.162456,-382.107708,-382.099724,-382.09878,-382.140108,30.831,-1888.709218668,-1900.586081511,-1911.254989529,-1759.425421925 -gdb_28323,Cc1cc2n(c1)CCO2,4.73269,1.21128,0.98585,2.7127,80.3,-0.1779,0.0548,0.2328,1201.7288,0.149756,-401.983269,-401.975379,-401.974435,-402.015735,29.868,-1822.893564712,-1833.940860657,-1844.0167726701,-1700.388747696 -gdb_28324,Cc1cn2c(n1)OCC2,4.80443,1.25802,1.01885,4.5448,75.44,-0.1959,0.045,0.2409,1156.9975,0.138611,-418.048641,-418.040981,-418.040036,-418.080967,28.484,-1715.310911716,-1725.613354478,-1735.095642977,-1599.095617407 -gdb_28325,c1c(cn2c1CCC2)N,4.57099,1.18568,0.96434,1.8405,84.7,-0.1663,0.0574,0.2236,1225.5203,0.163072,-382.114592,-382.106652,-382.105708,-382.146839,31.079,-1893.028990624,-1904.933463863,-1915.602371881,-1763.649185004 -gdb_28326,c1c(nc2n1CCC2)N,4.63717,1.23025,0.99571,3.0639,80.06,-0.1751,0.0454,0.2204,1180.2831,0.151942,-398.181825,-398.174162,-398.173218,-398.213821,29.744,-1786.614131877,-1797.8032448561,-1807.879156869,-1663.454195465 -gdb_28327,c1c(cn2c1NCC2)N,4.73782,1.20781,0.98173,2.6268,81.06,-0.1538,0.0659,0.2198,1187.4036,0.151565,-398.15133,-398.14349,-398.142546,-398.18337,30.765,-1767.478244922,-1778.556288808,-1788.632200821,-1644.345918906 -gdb_28328,c1c(cn2c1OCC2)N,4.7895,1.22506,0.99372,2.5017,76.71,-0.1636,0.0586,0.2222,1159.9274,0.138935,-418.027072,-418.019369,-418.018425,-418.059103,29.762,-1701.776170095,-1712.05162997,-1721.534545978,-1585.375760631 -gdb_28329,c1c(nc2n1CCO2)N,4.86057,1.27621,1.02902,3.978,71.89,-0.1729,0.0493,0.2221,1114.391,0.127841,-434.095964,-434.088504,-434.08756,-434.127837,28.372,-1596.402348779,-1605.941113088,-1614.831033091,-1486.28016686 -gdb_28330,c1c(cn2c1CCC2)O,4.5985,1.1864,0.96473,2.1929,79.92,-0.177,0.0524,0.2294,1198.8777,0.150522,-401.992886,-401.985158,-401.984213,-402.024941,30.117,-1828.928318765,-1840.0772711681,-1850.152555672,-1706.16559555 -gdb_28331,c1c(nc2n1CCC2)O,4.6693,1.233,0.99756,3.3025,75.33,-0.1886,0.039,0.2276,1153.206,0.139754,-418.063136,-418.055848,-418.054904,-418.094804,28.418,-1724.406654671,-1734.9425307811,-1744.425446789,-1607.77845944 -gdb_28332,c1c(cn2c1NCC2)O,4.76704,1.20829,0.98186,2.7653,76.26,-0.1613,0.0618,0.2231,1161.1386,0.138981,-418.029573,-418.021903,-418.020959,-418.0615,29.836,-1703.3455701041,-1713.6417377761,-1723.124653784,-1586.8798997041 -gdb_28333,c1c(nc2n1CCN2)O,4.84605,1.25957,1.0182,3.7683,71.56,-0.1731,0.0527,0.2258,1114.2306,0.128302,-434.102718,-434.09552,-434.094576,-434.134201,28.081,-1600.640544565,-1610.3437162321,-1619.233636235,-1490.273634136 -gdb_28334,c1c(cn2c1OCC2)O,4.82094,1.22511,0.99336,2.171,71.96,-0.1719,0.0548,0.2266,1134.2374,0.126296,-437.905065,-437.897502,-437.896558,-437.937037,28.855,-1637.486618027,-1646.961376418,-1655.851296421,-1527.786749665 -gdb_28335,c1c(nc2n1CCO2)O,4.89531,1.27861,1.03058,3.9011,67.23,-0.1853,0.0447,0.23,1088.1244,0.11564,-453.976832,-453.969737,-453.968793,-454.008391,27.035,-1533.916885086,-1542.796137436,-1551.093061434,-1430.335229474 -gdb_28336,CC1=CC=C(C)C(=N)O1,3.13564,1.37184,0.96565,3.1198,87.16,-0.2028,-0.0355,0.1673,1221.9597,0.14766,-402.00436,-401.995767,-401.994823,-402.037395,32.445,-1836.1283570311,-1846.7345141491,-1856.810426162,-1713.9805926361 -gdb_28337,Cc1ccc([nH]c1=O)C,3.1348,1.33961,0.94952,3.9721,85.43,-0.205,-0.0275,0.1775,1234.4436,0.148634,-402.042954,-402.034355,-402.033411,-402.076069,32.251,-1860.3464393771,-1870.9488314411,-1881.024743454,-1738.2488757021 -gdb_28338,Cc1ccc(oc1=O)C,3.17187,1.37285,0.96958,4.1273,81.7,-0.2226,-0.0466,0.176,1202.5813,0.135392,-421.908836,-421.900334,-421.89939,-421.941904,31.499,-1788.4571258101,-1798.2318335031,-1807.714749511,-1673.0676333451 -gdb_28339,CC1=CC=C(N)C(=N)O1,3.19456,1.39372,0.97706,2.2473,85.61,-0.1809,-0.0226,0.1583,1182.1393,0.137013,-418.057239,-418.048944,-418.048,-418.089738,32.244,-1720.706234098,-1730.6102086451,-1740.093124653,-1604.5994988461 -gdb_28340,Cc1ccc(c(=O)[nH]1)N,3.19982,1.35903,0.96039,3.0471,83.89,-0.1815,-0.015,0.1665,1194.6149,0.13811,-418.095503,-418.087278,-418.086334,-418.127929,31.954,-1744.7172384741,-1754.6651386511,-1764.1480546591,-1628.564695065 -gdb_28341,Cc1ccc(c(=O)o1)N,3.2291,1.39688,0.98182,3.6924,80.17,-0.1955,-0.035,0.1605,1162.0434,0.124843,-437.960474,-437.952318,-437.951374,-437.992913,31.212,-1672.256264208,-1681.3589097621,-1690.248829765,-1562.849442549 -gdb_28342,Cc1ccc([nH]c1=O)N,3.16107,1.3566,0.95589,4.9872,82.68,-0.1908,-0.0153,0.1755,1196.62,0.137716,-418.093019,-418.084614,-418.083669,-418.125712,32.194,-1743.1585061181,-1752.993454675,-1762.475743174,-1627.1735076121 -gdb_28343,CC1=CC=C(N)OC1=N,3.15426,1.39517,0.97383,4.2285,85.05,-0.1845,-0.0209,0.1637,1182.6877,0.136762,-418.057413,-418.049011,-418.048067,-418.090055,32.423,-1720.815420664,-1730.6522517481,-1740.1351677561,-1604.7984191991 -gdb_28344,Cc1ccc(oc1=O)N,3.18935,1.39482,0.97683,4.8398,79.75,-0.1991,-0.0313,0.1678,1164.0409,0.124487,-437.9639,-437.95558,-437.954636,-437.996566,31.561,-1674.4061100421,-1683.4058441201,-1692.295764123,-1565.141732926 -gdb_28345,CC1=CC=C(O)C(=N)O1,3.24905,1.39688,0.98284,2.8732,79.92,-0.1979,-0.0328,0.1651,1156.2481,0.125005,-437.938445,-437.930571,-437.929627,-437.970656,30.391,-1658.4328684471,-1667.712471539,-1676.602391542,-1548.8829747361 -gdb_28346,Cc1ccc(c(=O)o1)O,3.27014,1.40221,0.9874,3.4444,74.47,-0.2148,-0.0464,0.1684,1136.4347,0.112852,-457.840191,-457.83245,-457.831505,-457.872358,29.384,-1609.0485376561,-1617.523046701,-1625.8193431901,-1506.2085976821 -gdb_28347,Cc1ccc([nH]c1=O)O,3.17383,1.35548,0.95538,3.0975,77.48,-0.2,-0.0212,0.1788,1173.7912,0.124643,-437.96788,-437.959374,-437.958429,-438.001087,31.372,-1676.9035958621,-1685.7866132661,-1694.6759057601,-1567.978701115 -gdb_28348,CC1=CC=C(O)OC1=N,3.16351,1.39739,0.97502,2.0175,79.38,-0.1973,-0.0298,0.1675,1159.1065,0.124447,-437.935809,-437.927704,-437.92676,-437.968271,31.011,-1656.7787547231,-1665.9134032361,-1674.8033232391,-1547.3863657711 -gdb_28349,Cc1ccc(oc1=O)O,3.19928,1.39602,0.97775,2.711,74.13,-0.2144,-0.0421,0.1723,1141.0282,0.112296,-457.842171,-457.834207,-457.833262,-457.874626,29.953,-1610.2910054761,-1618.6255800141,-1626.9218765031,-1507.631788094 -gdb_28350,CC1=CN=C(C)C(=N)O1,3.1625,1.40858,0.98635,2.6865,83.32,-0.22,-0.0553,0.1647,1186.5928,0.13558,-418.050554,-418.04204,-418.041096,-418.083657,31.638,-1716.511336433,-1726.2778865091,-1735.760802517,-1600.7836166171 -gdb_28351,Cc1cnc(c(=O)[nH]1)C,3.15902,1.37675,0.97034,3.8493,82.03,-0.2187,-0.0472,0.1715,1198.3605,0.136574,-418.088016,-418.079526,-418.078582,-418.121099,31.444,-1740.019078591,-1749.8006888831,-1759.283604891,-1624.2788085951 -gdb_28352,Cc1cnc(c(=O)o1)C,3.19401,1.41101,0.99061,2.908,78.21,-0.2387,-0.0684,0.1703,1167.116,0.12333,-437.952657,-437.944272,-437.943328,-437.985694,30.686,-1667.351026355,-1676.3099723481,-1685.199892351,-1558.3194550781 -gdb_28353,CC1=CN=C(N)C(=N)O1,3.21075,1.44068,1.00089,0.9013,80.72,-0.1966,-0.0352,0.1614,1144.1199,0.125144,-434.113968,-434.10564,-434.104696,-434.14663,31.523,-1607.700020815,-1616.694107312,-1625.584027315,-1498.072943497 -gdb_28354,Cc1cnc(c(=O)[nH]1)N,3.21506,1.40501,0.98403,2.0823,79.57,-0.194,-0.0273,0.1667,1156.1049,0.126257,-434.150281,-434.142091,-434.141147,-434.182699,31.268,-1630.486755132,-1639.567437871,-1648.457357874,-1520.706565618 -gdb_28355,Cc1cnc(c(=O)o1)N,3.23976,1.44485,1.00571,1.7919,75.64,-0.2101,-0.0491,0.1609,1124.1721,0.112953,-454.014813,-454.006648,-454.005703,-454.047337,30.548,-1557.750304415,-1565.958122135,-1574.254418624,-1454.774194988 -gdb_28356,Cc1cnc([nH]c1=O)N,3.21365,1.39217,0.97801,3.6719,77.09,-0.2149,-0.0218,0.1931,1158.5804,0.12647,-434.158195,-434.150016,-434.149072,-434.190752,30.93,-1635.452861358,-1644.540446696,-1653.430366699,-1525.759895595 -gdb_28357,CC1=CN=C(N)OC1=N,3.20256,1.43295,0.99646,3.1312,78.99,-0.2075,-0.0268,0.1807,1145.0133,0.125519,-434.125158,-434.116923,-434.115979,-434.157713,31.26,-1614.721846525,-1623.774291359,-1632.664211362,-1505.027625744 -gdb_28358,Cc1cnc(oc1=O)N,3.2379,1.43243,0.99943,3.2552,73.7,-0.2233,-0.0382,0.1851,1126.4793,0.113093,-454.030583,-454.022333,-454.021389,-454.063285,30.496,-1567.646121345,-1575.8006008,-1584.097524798,-1464.78170852 -gdb_28359,CC1=CN=C(O)C(=N)N1,3.16635,1.40816,0.98065,2.5978,79.45,-0.1931,-0.0314,0.1617,1157.0735,0.12641,-434.122502,-434.11455,-434.113605,-434.154836,30.595,-1613.055182621,-1622.2852125021,-1631.174504996,-1503.222282351 -gdb_28360,CC1=CN=C(O)C(=N)O1,3.17504,1.44507,0.99924,3.0234,75.67,-0.2143,-0.0479,0.1663,1127.332,0.113067,-453.984941,-453.977082,-453.976138,-454.017386,29.625,-1539.0053555671,-1547.405191041,-1555.702115039,-1435.979672929 -gdb_28361,Cc1cnc(c(=O)o1)O,3.20067,1.4486,1.00346,3.8403,70.49,-0.2309,-0.0622,0.1687,1108.1186,0.100873,-473.886452,-473.87875,-473.877805,-473.918758,28.676,-1489.4735601611,-1497.083361804,-1504.7866622881,-1393.098217905 -gdb_28362,CC1=CN=C(O)NC1=N,3.21067,1.39515,0.97836,2.5887,77.23,-0.2078,-0.0186,0.1893,1152.8068,0.12658,-434.132955,-434.125068,-434.124124,-434.165189,30.327,-1619.614534198,-1628.885352164,-1637.775272167,-1509.718883028 -gdb_28363,Cc1cnc([nH]c1=O)O,3.23363,1.39899,0.98239,2.7146,71.71,-0.2285,-0.0294,0.1991,1132.6715,0.114472,-454.040519,-454.032751,-454.031807,-454.072816,29.189,-1573.8810507691,-1582.3379895621,-1590.63491356,-1470.762496799 -gdb_28364,CC1=CN=C(O)OC1=N,3.23314,1.43309,0.99904,2.0095,73.57,-0.2235,-0.0378,0.1857,1122.3309,0.113626,-454.002301,-453.994524,-453.993579,-454.034599,29.291,-1549.898911807,-1558.3502030191,-1566.646499508,-1446.780985346 -gdb_28365,Cc1cnc(oc1=O)O,3.24864,1.43281,1.0004,0.667,68.29,-0.2438,-0.0532,0.1906,1104.9645,0.101103,-473.903594,-473.895848,-473.894904,-473.935961,28.575,-1500.230319439,-1507.812510686,-1515.5164386791,-1403.893255232 -gdb_28366,CC1=NC=C(C)C(=N)O1,3.1829,1.40235,0.98526,1.525,81.58,-0.2264,-0.045,0.1814,1186.8029,0.135971,-418.064961,-418.05643,-418.055485,-418.09812,31.468,-1725.551858596,-1735.307741019,-1744.790029518,-1609.8592792841 -gdb_28367,Cc1cnc([nH]c1=O)C,3.18419,1.36901,0.96885,2.4051,79.96,-0.2307,-0.0366,0.1941,1198.8372,0.13698,-418.101025,-418.092502,-418.091558,-418.134317,31.181,-1748.182343172,-1757.9432456671,-1767.426161675,-1632.5732225571 -gdb_28368,Cc1cnc(oc1=O)C,3.2198,1.40261,0.98891,2.2418,76.2,-0.2488,-0.0568,0.192,1167.8749,0.12369,-437.968408,-437.959961,-437.959017,-438.001624,30.534,-1677.2349206141,-1686.1549610491,-1695.044881052,-1568.315673448 -gdb_28369,CC1=NC=C(N)C(=N)O1,3.25499,1.42294,0.99707,0.8421,80.42,-0.1984,-0.0322,0.1662,1147.2843,0.125279,-434.116542,-434.108323,-434.107379,-434.149113,31.302,-1609.315228981,-1618.377713959,-1627.267633962,-1499.631048344 -gdb_28370,Cc1[nH]c(=O)c(cn1)N,3.26384,1.38667,0.97997,1.5059,78.8,-0.199,-0.0243,0.1747,1159.4961,0.126402,-434.152073,-434.143937,-434.142993,-434.18459,30.935,-1631.61125126,-1640.725819485,-1649.615739488,-1521.893185137 -gdb_28371,Cc1ncc(c(=O)o1)N,3.29026,1.42548,1.00161,2.1184,75.06,-0.2132,-0.0453,0.1679,1127.615,0.113048,-454.018785,-454.010688,-454.009744,-454.051327,30.313,-1560.242770163,-1568.4932584951,-1576.790182493,-1457.277955898 -gdb_28372,Cc1c(=O)[nH]c(cn1)N,3.18427,1.39513,0.97717,4.9928,79.73,-0.2034,-0.0372,0.1662,1160.7734,0.125594,-434.137436,-434.129136,-434.128192,-434.170133,31.359,-1622.426402027,-1631.438058776,-1640.327978779,-1512.8212875241 -gdb_28373,CC1=NC=C(N)OC1=N,3.18091,1.4336,0.99508,4.1825,81.92,-0.1986,-0.0428,0.1558,1147.501,0.124638,-434.102561,-434.094242,-434.093298,-434.135274,31.595,-1600.542025652,-1609.54175973,-1618.431679733,-1490.946951293 -gdb_28374,Cc1c(=O)oc(cn1)N,3.21234,1.43496,0.99858,4.2729,77.07,-0.2115,-0.055,0.1565,1128.5859,0.112301,-454.006724,-453.998514,-453.99757,-454.039369,30.768,-1552.674384114,-1560.853963929,-1569.150887927,-1449.774203276 -gdb_28375,CC1=NC=C(O)C(=N)N1,3.20368,1.39166,0.97611,1.6015,78.19,-0.2,-0.0232,0.1768,1159.9696,0.126108,-434.120982,-434.112852,-434.111908,-434.153592,30.815,-1612.1013689411,-1621.21970222,-1630.109622223,-1502.441661155 -gdb_28376,CC1=NC=C(O)C(=N)O1,3.20682,1.42845,0.99433,2.1405,74.99,-0.2164,-0.0402,0.1762,1130.4715,0.112647,-453.984434,-453.976401,-453.975457,-454.017033,30.048,-1538.6872085041,-1546.977857412,-1555.27478141,-1435.758162252 -gdb_28377,Cc1ncc(c(=O)o1)O,3.3311,1.43003,1.00675,1.6948,69.48,-0.2359,-0.0573,0.1786,1102.9618,0.100982,-473.896749,-473.889044,-473.8881,-473.929046,28.557,-1495.9350203341,-1503.54293945,-1511.2468674431,-1399.554030497 -gdb_28378,CC1=NC=C(O)NC1=N,3.17966,1.39548,0.97561,4.22,79.5,-0.1961,-0.0307,0.1653,1155.9232,0.125214,-434.10877,-434.100621,-434.099677,-434.141225,31.304,-1604.438229033,-1613.544639641,-1622.434559644,-1494.681257352 -gdb_28379,CC1=NC=C(O)OC1=N,3.18935,1.43595,0.99618,2.6972,76.1,-0.2126,-0.0521,0.1605,1124.3528,0.112188,-453.979793,-453.971728,-453.970783,-454.012354,30.284,-1535.774939235,-1544.045507855,-1552.341804344,-1432.822047641 -gdb_28380,Cc1c(=O)oc(cn1)O,3.22108,1.43659,0.99959,1.9539,71.28,-0.2284,-0.0663,0.1621,1105.9015,0.100015,-473.88369,-473.875799,-473.874855,-473.916175,29.225,-1487.7403803031,-1495.231582745,-1502.9355107381,-1391.477362158 -gdb_28381,NC1=CC=C(N)C(=N)O1,3.21611,1.41269,0.98359,2.9782,82.73,-0.1659,-0.0145,0.1513,1145.26,0.126107,-434.106243,-434.098076,-434.097132,-434.138492,32.112,-1602.85251379,-1611.947629236,-1620.837549239,-1492.966275255 -gdb_28382,c1cc([nH]c(=O)c1N)N,3.22669,1.37265,0.96577,4.293,80.46,-0.1712,-0.0093,0.1619,1158.8317,0.127239,-434.142427,-434.134385,-434.133441,-434.174489,31.73,-1625.558299446,-1634.7318535171,-1643.62177352,-1515.554716728 -gdb_28383,c1cc(oc(=O)c1N)N,3.24934,1.415,0.98771,3.9688,77.53,-0.178,-0.027,0.151,1125.7049,0.113904,-454.01111,-454.003078,-454.002134,-454.04327,31.147,-1555.426638588,-1563.7179150051,-1572.014839003,-1452.222115885 -gdb_28384,NC1=CC=C([O-])C(=[NH2+])N1,3.21645,1.37174,0.96715,5.9511,82.1,-0.1652,-0.0184,0.1468,1157.1931,0.126429,-434.111874,-434.103666,-434.102722,-434.14437,31.707,-1606.386016969,-1615.455404546,-1624.3453245491,-1496.654773157 -gdb_28385,NC1=CC=C(O)C(=N)O1,3.26801,1.41749,0.98969,4.1387,77.42,-0.1792,-0.0225,0.1568,1118.8994,0.113976,-453.987986,-453.980222,-453.979278,-454.019918,30.502,-1540.916120472,-1549.375569301,-1557.672493299,-1437.568525717 -gdb_28386,c1cc(oc(=O)c1O)N,3.28741,1.42254,0.99372,4.4438,72.21,-0.1922,-0.0353,0.1568,1099.4016,0.101771,-473.891499,-473.88387,-473.882926,-473.923336,29.593,-1492.6405980841,-1500.296207884,-1508.0001358771,-1395.970954107 -gdb_28387,c1cc([nH]c(=O)c1N)O,3.23924,1.37151,0.96621,2.0577,75.24,-0.1817,-0.0169,0.1648,1135.4804,0.114108,-454.017707,-454.00966,-454.008715,-454.049984,31.002,-1559.566315461,-1567.848179243,-1576.144475732,-1456.435211311 -gdb_28388,NC1=CC=C(O)OC1=N,3.2253,1.41609,0.9851,1.3504,77.1,-0.1757,-0.0216,0.154,1121.123,0.113588,-453.985096,-453.977154,-453.97621,-454.017191,30.985,-1539.102619462,-1547.450371689,-1555.747295687,-1435.857308674 -gdb_28389,c1cc(oc(=O)c1N)O,3.2594,1.41798,0.98919,2.4292,71.91,-0.1895,-0.0355,0.154,1101.8768,0.101533,-473.889907,-473.882172,-473.881228,-473.921859,29.827,-1491.641603756,-1499.2306976021,-1506.9346255951,-1395.044123314 -gdb_28390,NC1=CN=C(N)C(=N)O1,3.23368,1.46001,1.00854,2.6834,78.42,-0.1799,-0.0304,0.1495,1107.65,0.114381,-450.160936,-450.152918,-450.151973,-450.193129,31.171,-1488.568692183,-1496.868126217,-1505.164422706,-1385.024687111 -gdb_28391,c1c([nH]c(=O)c(n1)N)N,3.24157,1.41914,0.99,3.2985,76.36,-0.1839,-0.0242,0.1598,1120.8247,0.115384,-450.196057,-450.188108,-450.187164,-450.228097,30.942,-1510.607435772,-1518.950167927,-1527.247091925,-1406.967421823 -gdb_28392,c1c(oc(=O)c(n1)N)N,3.26327,1.46415,1.01292,2.9953,73.82,-0.19,-0.0445,0.1456,1087.9449,0.102102,-470.063015,-470.05514,-470.054196,-470.095092,30.278,-1439.393321889,-1446.893936966,-1454.597864959,-1342.514089906 -gdb_28393,NC1=CN=C(O)C(=N)N1,3.19511,1.4251,0.98739,3.499,76.5,-0.1835,-0.0247,0.1588,1120.3137,0.115463,-450.169806,-450.162041,-450.161097,-450.20177,30.466,-1494.134697013,-1502.592890824,-1510.889814822,-1390.44699238 -gdb_28394,NC1=CN=C(O)C(=N)O1,3.19773,1.46739,1.00701,4.1852,73.58,-0.1937,-0.0391,0.1545,1089.8076,0.102005,-470.034083,-470.026365,-470.02542,-470.066229,29.656,-1421.238231501,-1428.837365491,-1436.540665975,-1324.402297639 -gdb_28395,c1c(oc(=O)c(n1)O)N,3.22513,1.47048,1.01091,4.7349,68.81,-0.2052,-0.0532,0.152,1070.6922,0.089733,-489.937097,-489.92953,-489.928586,-489.969064,28.82,-1372.649582122,-1379.454917227,-1386.565849215,-1282.438888282 -gdb_28396,NC1=CN=C(O)OC1=N,3.30915,1.45127,1.00992,1.6614,71.47,-0.1955,-0.0293,0.1662,1084.4137,0.102872,-470.050653,-470.04314,-470.042196,-470.08245,29.189,-1431.636055631,-1439.363828966,-1447.067756959,-1334.581121128 -gdb_28397,c1c(c(=O)oc(n1)O)N,3.32121,1.45403,1.01238,1.1914,66.28,-0.2102,-0.0466,0.1637,1066.1198,0.09028,-489.950435,-489.94294,-489.941996,-489.982273,28.483,-1381.0192971641,-1387.869812917,-1394.9807449051,-1290.727654663 -gdb_28398,NC1=NC=C(N)C(=N)O1,3.27745,1.44871,1.00644,1.8645,76.9,-0.1834,-0.0215,0.1619,1108.2071,0.114875,-450.17248,-450.164556,-450.163612,-450.20454,30.921,-1495.812656079,-1504.171075959,-1512.467999957,-1392.18519231 -gdb_28399,c1c(c(=O)[nH]c(n1)N)N,3.29433,1.40623,0.98787,3.0507,75.16,-0.1875,-0.0169,0.1706,1121.4948,0.115887,-450.205918,-450.198082,-450.197137,-450.237855,30.554,-1516.795302021,-1525.208942693,-1533.505239182,-1413.090654645 -gdb_28400,c1c(c(=O)oc(n1)N)N,3.31171,1.45082,1.01054,2.3296,71.69,-0.1957,-0.035,0.1607,1088.8434,0.102565,-470.076295,-470.068447,-470.067502,-470.108352,30.031,-1447.726641409,-1455.244199229,-1462.947499713,-1350.834859246 -gdb_28401,NC1=NC=C(O)C(=N)O1,3.22943,1.4565,1.00442,3.3121,71.94,-0.1981,-0.0258,0.1722,1090.3642,0.102051,-470.042082,-470.034298,-470.033354,-470.074155,29.936,-1426.257675992,-1433.815394388,-1441.519322381,-1329.375933973 -gdb_28402,NC1=[NH+]C=C([O-])C(=O)O1,3.18643,1.42925,0.9878,10.3493,71.7,-0.1755,-0.0293,0.1461,1089.3368,0.088424,-489.90663,-489.898524,-489.89758,-489.939316,30.079,-1353.5312654191,-1359.998373173,-1367.1093051611,-1263.77175055 -gdb_28403,NC1=NC=C(O)NC1=N,3.23987,1.42025,0.98797,2.7168,76.35,-0.1757,-0.0145,0.1612,1115.5875,0.114759,-450.169012,-450.161091,-450.160147,-450.200971,31.238,-1493.636454867,-1501.996757274,-1510.293681272,-1389.945612689 -gdb_28404,NC1=NC=C(O)OC1=N,3.24144,1.46423,1.00931,1.8222,72.88,-0.1895,-0.0376,0.1519,1083.9683,0.101582,-470.038918,-470.030955,-470.03001,-470.071225,30.291,-1424.272237516,-1431.717631801,-1439.420932285,-1327.537332603 -gdb_28405,c1c(oc(=O)c(n1)N)O,3.2716,1.46754,1.01377,0.7854,68.18,-0.202,-0.053,0.149,1064.6381,0.089508,-489.940986,-489.933293,-489.932349,-489.972973,29.19,-1375.089964623,-1381.816233594,-1388.927165582,-1284.891820963 -gdb_28406,OC1=CC=C(O)C(=N)O1,3.27712,1.42056,0.99099,2.537,72.03,-0.1904,-0.0304,0.16,1095.1535,0.101454,-473.866269,-473.858725,-473.857781,-473.898069,29.331,-1476.8085460141,-1484.517494079,-1492.221422072,-1380.115684204 -gdb_28407,c1cc(oc(=O)c1O)O,3.29656,1.42487,0.99486,2.2589,66.8,-0.2058,-0.0449,0.1609,1076.1776,0.089413,-493.769629,-493.762296,-493.761352,-493.80128,28.203,-1428.4370147491,-1435.389814469,-1442.500746457,-1338.3882182311 -gdb_28408,OC1=CN=C(O)C(=N)N1,3.20877,1.43209,0.99017,3.3143,71.19,-0.1904,-0.0275,0.1629,1094.7945,0.102934,-470.048723,-470.041202,-470.040258,-470.080509,29.395,-1430.424963261,-1438.147716524,-1445.851644517,-1333.363126159 -gdb_28409,OC1=CN=C(O)C(=N)O1,3.20708,1.47092,1.00841,2.3655,68.17,-0.2059,-0.0473,0.1586,1066.2661,0.089413,-489.911729,-489.904191,-489.903247,-489.943792,28.537,-1356.73093381,-1363.5544666761,-1370.6653986641,-1266.580480834 -gdb_28410,c1c(oc(=O)c(n1)O)O,3.23486,1.47333,1.01228,2.5293,63.36,-0.2202,-0.0631,0.1571,1047.5537,0.077323,-509.814604,-509.807313,-509.806368,-509.8464,27.472,-1308.05506068,-1314.145035525,-1320.662343999,-1224.474626934 -gdb_28411,OC1=NC=C(O)C(=N)O1,3.26131,1.45811,1.00761,3.0038,66.7,-0.2125,-0.0352,0.1774,1067.1298,0.090121,-489.919514,-489.912162,-489.911218,-489.951326,28.068,-1361.6160913751,-1368.5563409151,-1375.6672729031,-1271.30813364 -gdb_28412,Cc1cc(ccc1N)N,3.01779,1.31026,0.92082,2.1043,89.71,-0.1699,0.0145,0.1844,1264.287,0.161139,-382.143422,-382.134554,-382.13361,-382.176201,34.837,-1911.120075094,-1922.442219981,-1933.111127999,-1782.074104262 -gdb_28413,Cc1cc(ccc1O)N,3.02485,1.31562,0.92308,2.0645,84.71,-0.1803,0.0086,0.189,1241.0037,0.148446,-402.022468,-402.013709,-402.012765,-402.055261,33.923,-1847.491290003,-1857.9932806271,-1868.06919264,-1725.19166843 -gdb_28414,Cc1cc(cnc1C)N,3.01052,1.33522,0.93651,2.7601,88.75,-0.2019,-0.0055,0.1964,1259.982,0.160273,-382.145587,-382.136703,-382.135759,-382.178638,34.016,-1912.478632079,-1923.7907368221,-1934.45964484,-1783.603343695 -gdb_28415,Cc1cc(cnc1O)N,3.07591,1.35826,0.94869,2.2173,81.02,-0.1926,-0.0108,0.1819,1200.5186,0.137508,-418.084606,-418.0762,-418.075255,-418.117274,32.248,-1737.879272901,-1747.713593949,-1757.1958824481,-1621.8785866701 -gdb_28416,Cc1cc(ccc1N)O,3.03006,1.31341,0.92251,1.8846,84.6,-0.1816,0.0089,0.1906,1238.5692,0.148693,-402.02252,-402.013951,-402.013007,-402.055048,33.68,-1847.5239204711,-1858.1451378051,-1868.221049818,-1725.058009013 -gdb_28417,Cc1cc(ccc1O)O,3.03667,1.31748,0.92414,2.7891,79.71,-0.1944,0.0026,0.1969,1215.5585,0.136046,-421.901157,-421.8927,-421.891756,-421.933715,32.698,-1783.6384841991,-1793.441429797,-1802.924345805,-1667.928962144 -gdb_28418,Cc1cc(cnc1C)O,3.02148,1.33654,0.93736,3.3002,83.52,-0.2194,-0.0127,0.2067,1235.1617,0.147836,-402.022814,-402.014192,-402.013248,-402.055712,32.76,-1847.708408117,-1858.296367474,-1868.372279487,-1725.4746749891 -gdb_28419,Cc1cc(cnc1N)O,3.06069,1.35406,0.94526,3.1478,80.91,-0.1924,-0.01,0.1824,1199.7714,0.137264,-418.078441,-418.070064,-418.06912,-418.11088,32.489,-1734.0106799161,-1743.863198725,-1753.346114733,-1617.866294124 -gdb_28420,Cc1cc(cnc1O)O,3.08954,1.35993,0.94979,2.1824,76.16,-0.2068,-0.0174,0.1894,1175.4603,0.125016,-437.962171,-437.954022,-437.953078,-437.994657,31.087,-1673.3211469811,-1682.428185098,-1691.3181051011,-1563.9438182451 -gdb_28421,Cc1cc(ncc1N)O,3.10504,1.34733,0.9463,2.5997,80.34,-0.1951,-0.0112,0.184,1198.5119,0.137726,-418.084555,-418.076324,-418.07538,-418.1169,32.034,-1737.8472699421,-1747.791405065,-1757.274321073,-1621.643898304 -gdb_28422,Cc1cc(ncc1O)O,3.11144,1.35295,0.94852,2.5793,75.65,-0.2079,-0.0179,0.19,1175.9675,0.124976,-437.961939,-437.95379,-437.952846,-437.994343,31.139,-1673.175564893,-1682.2826030101,-1691.1725230131,-1563.7467804191 -gdb_28423,Cc1ccc(c(c1)C)C,2.9475,1.28324,0.90907,0.3279,95.15,-0.222,0.0105,0.2325,1337.9447,0.182515,-350.044901,-350.035433,-350.034489,-350.079764,35.205,-2146.505603593,-2159.2296035861,-2171.084503614,-2006.0126135831 -gdb_28424,Cc1ccc(nc1C)C,2.96395,1.34746,0.94248,1.5936,91.06,-0.2323,-0.0103,0.222,1285.9354,0.170683,-366.098595,-366.08928,-366.088336,-366.132837,34.308,-2031.594900495,-2043.5257291121,-2054.787633135,-1897.0896013631 -gdb_28425,Cc1ccc(c(c1)N)C,3.02903,1.29329,0.91751,1.4985,92.58,-0.1939,0.0146,0.2085,1302.9116,0.171792,-366.096298,-366.087092,-366.086148,-366.130523,35.041,-2030.1535123221,-2042.1527394201,-2053.414643443,-1895.6375455371 -gdb_28426,Cc1ccc(c(c1)O)C,3.05756,1.29548,0.92037,1.2836,87.77,-0.2106,0.0079,0.2185,1281.4679,0.159171,-385.97495,-385.965868,-385.964924,-386.009336,33.966,-1966.277488685,-1977.4659741551,-1988.134882173,-1838.6001149821 -gdb_28427,Cc1ccc(nc1O)C,3.10206,1.36139,0.95731,0.8222,84.04,-0.2206,-0.0121,0.2086,1228.0161,0.148236,-402.04054,-402.031864,-402.030919,-402.07402,32.351,-1858.8316326511,-1869.3857065221,-1879.460991026,-1736.9631097611 -gdb_28428,Cc1ccc(c(c1)C)N,2.98634,1.29762,0.91573,1.443,92.74,-0.1908,0.0133,0.2041,1302.6665,0.171826,-366.095588,-366.086386,-366.085442,-366.129709,35.006,-2029.7079809321,-2041.7097180661,-2052.971622089,-1895.1267532111 -gdb_28429,Cc1ccc(c(n1)C)N,2.99839,1.36407,0.94946,2.5761,89,-0.201,-0.0067,0.1943,1251.0439,0.160025,-382.148737,-382.139724,-382.138779,-382.182405,34.096,-1914.455285429,-1925.6864415111,-1936.35472202,-1785.9671700981 -gdb_28430,Cc1ccc(c(c1)N)N,3.09893,1.30254,0.92518,1.1326,89.59,-0.1826,0.0188,0.2015,1267.0134,0.161561,-382.146301,-382.137468,-382.136523,-382.179825,34.214,-1912.926673505,-1924.2707812071,-1934.939061716,-1784.3481968781 -gdb_28431,Cc1ccc(c(c1)O)N,3.1154,1.30644,0.92661,1.3727,85.47,-0.1843,0.0143,0.1987,1246.2208,0.148514,-402.024624,-402.01581,-402.014866,-402.058242,33.806,-1848.8441994071,-1859.311677036,-1869.387589049,-1727.0622727591 -gdb_28432,Cc1ccc(c(n1)O)N,3.14152,1.37692,0.96393,1.5093,81.9,-0.1935,-0.0048,0.1887,1193.3642,0.137481,-418.089192,-418.080807,-418.079863,-418.121986,32.282,-1740.7570291751,-1750.6045279121,-1760.08744392,-1624.835409078 -gdb_28433,Cc1ccc(cc1C)N,2.97542,1.29881,0.91516,1.3335,92.63,-0.1904,0.0138,0.2043,1297.9813,0.171994,-366.095006,-366.085993,-366.085049,-366.128079,35.023,-2029.3427706941,-2041.463107029,-2052.725011052,-1894.1039135411 -gdb_28434,Cc1ccc(cc1N)N,3.05822,1.3089,0.92357,1.1192,89.8,-0.1811,0.0233,0.2045,1263.2441,0.161288,-382.146577,-382.137815,-382.136871,-382.179169,34.853,-1913.099865989,-1924.4885268301,-1935.157434848,-1783.9365509741 -gdb_28435,Cc1ccc(cc1O)N,3.08784,1.31167,0.92676,1.1855,85.16,-0.1906,0.0177,0.2083,1241.4618,0.148678,-402.02561,-402.016993,-402.016049,-402.058202,33.782,-1849.462923281,-1860.0540201831,-1870.129932196,-1727.0371723991 -gdb_28436,Cc1ccc(nc1O)N,3.1255,1.38458,0.96595,1.8345,81.53,-0.1959,0.0007,0.1966,1187.1523,0.137791,-418.096716,-418.088429,-418.087485,-418.12928,32.116,-1745.4784068911,-1755.3874015101,-1764.8703175181,-1629.4124597241 -gdb_28437,Cc1ccc(c(c1)C)O,2.99675,1.30194,0.91801,1.543,87.62,-0.2066,0.0066,0.2132,1279.485,0.159184,-385.974244,-385.965152,-385.964208,-386.00875,33.952,-1965.834467331,-1977.0166777111,-1987.685585729,-1838.2323947081 -gdb_28438,Cc1ccc(c(n1)C)O,3.00591,1.36926,0.95187,0.8008,83.79,-0.2185,-0.014,0.2045,1228.0109,0.147438,-402.026958,-402.018082,-402.017137,-402.060732,32.985,-1850.308805413,-1860.7373774841,-1870.812661988,-1728.624770169 -gdb_28439,Cc1ccc(c(c1)N)O,3.10404,1.30919,0.92694,1.2427,85.12,-0.186,0.0148,0.2007,1244.093,0.148453,-402.024743,-402.015898,-402.014954,-402.058658,33.863,-1848.9188729781,-1859.3668978281,-1869.442809841,-1727.323316503 -gdb_28440,Cc1ccc(c(c1)O)O,3.15346,1.31064,0.93117,2.1632,80.07,-0.202,0.0085,0.2105,1221.2511,0.135981,-421.904389,-421.895728,-421.894784,-421.938341,32.614,-1785.6665932871,-1795.3415270491,-1804.8244430571,-1670.831818778 -gdb_28441,Cc1ccc(c(n1)O)O,3.16545,1.38094,0.96723,0.6705,76.42,-0.2109,-0.0122,0.1987,1169.5533,0.125111,-437.967923,-437.959813,-437.958869,-438.000519,30.993,-1676.9305787491,-1686.062089717,-1694.95200972,-1567.622276003 -gdb_28442,Cc1ccc(cc1C)O,2.98708,1.30138,0.9167,1.0049,87.38,-0.2077,0.0074,0.2151,1272.6053,0.159608,-385.973638,-385.964923,-385.963979,-386.006501,33.74,-1965.454196877,-1976.8729781501,-1987.541886168,-1836.8211269671 -gdb_28443,Cc1ccc(cc1N)O,3.0718,1.3118,0.92533,1.1663,84.66,-0.1924,0.0176,0.21,1237.6501,0.148869,-402.025589,-402.017114,-402.01617,-402.057978,33.622,-1849.4497455921,-1860.1299487721,-1870.205860785,-1726.896610383 -gdb_28444,Cc1ccc(cc1O)O,3.09931,1.31324,0.92775,1.4675,79.9,-0.2049,0.011,0.2159,1216.2216,0.136306,-421.904004,-421.895669,-421.894725,-421.936427,32.469,-1785.4250023221,-1795.3045040181,-1804.787420026,-1669.630766552 -gdb_28445,Cc1ccc(nc1C)O,2.99854,1.37529,0.95394,1.4964,83.35,-0.2188,-0.0124,0.2064,1218.5956,0.148226,-402.038,-402.029464,-402.02852,-402.071006,32.344,-1857.2377597911,-1867.8796849221,-1877.955596935,-1735.0717976351 -gdb_28446,Cc1ccc(nc1N)O,3.0935,1.3878,0.96449,2.3133,80.89,-0.198,0.0001,0.1981,1183.202,0.137983,-418.096147,-418.088032,-418.087088,-418.128331,31.963,-1745.12135427,-1755.1382804371,-1764.621196445,-1628.8169536831 -gdb_28447,Cc1ccc(nc1O)O,3.13668,1.38933,0.96859,0.4996,76.21,-0.2118,-0.0085,0.2033,1161.5979,0.125713,-437.978271,-437.970347,-437.969403,-438.010626,30.478,-1683.4240418811,-1692.6722695231,-1701.562189526,-1573.9645094661 -gdb_28448,Cc1cc(c(nc1)C)C,2.98339,1.31836,0.93008,2.1275,91.02,-0.2336,-0.0112,0.2223,1299.6824,0.170951,-366.096157,-366.086889,-366.085944,-366.130345,34.165,-2030.065033553,-2042.025355093,-2053.286631607,-1895.525848935 -gdb_28449,Cc1cnc(c(n1)C)C,2.9931,1.38276,0.96267,0.5809,87.39,-0.2355,-0.0347,0.2008,1250.1837,0.158725,-382.146857,-382.137652,-382.136708,-382.18103,33.451,-1913.275568509,-1924.3862428631,-1935.055150881,-1785.1043452231 -gdb_28450,Cc1cc(c(nc1)C)N,3.06491,1.32923,0.93877,2.9641,88.84,-0.2046,-0.007,0.1975,1264.7685,0.1602,-382.147153,-382.138161,-382.137216,-382.180739,34.014,-1913.461311173,-1924.7056449441,-1935.373925453,-1784.9217401041 -gdb_28451,Cc1cnc(c(n1)N)C,3.08672,1.39573,0.97344,1.8956,85.43,-0.2137,-0.0265,0.1873,1214.4844,0.1484,-398.205188,-398.196398,-398.195454,-398.238487,33.091,-1801.2746246441,-1811.75653498,-1821.832446993,-1678.9323324591 -gdb_28452,Cc1cc(c(nc1)C)O,3.09167,1.33166,0.94168,1.092,83.95,-0.2225,-0.0143,0.2082,1243.4154,0.147641,-402.025356,-402.016513,-402.015569,-402.058954,32.874,-1849.303535995,-1859.752815863,-1869.828727876,-1727.5090591671 -gdb_28453,Cc1cnc(c(n1)O)C,3.1269,1.39796,0.9777,1.412,80.76,-0.2321,-0.0357,0.1964,1192.7907,0.136218,-418.087069,-418.078541,-418.077596,-418.120352,31.499,-1739.424827568,-1749.182592518,-1758.664881017,-1623.8100593721 -gdb_28454,Cc1cc(ncc1C)C,3.00567,1.31038,0.92821,2.3341,90.73,-0.2368,-0.0129,0.224,1300.6278,0.170876,-366.097293,-366.087962,-366.087018,-366.131758,34.189,-2030.777883777,-2042.6986722501,-2053.960576273,-1896.412519152 -gdb_28455,Cc1cc(c(cn1)C)O,3.11749,1.32433,0.94033,2.4545,83.28,-0.2377,-0.0017,0.236,1243.5834,0.147908,-402.028643,-402.019857,-402.018913,-402.062284,32.669,-1851.366158078,-1861.8512059591,-1871.927117972,-1729.598664137 -gdb_28456,Cc1cnc(nc1C)C,3.01823,1.37555,0.96173,2.2685,86.12,-0.2361,-0.0254,0.2107,1250.2409,0.158839,-382.15312,-382.143806,-382.142862,-382.188352,33.375,-1917.205657376,-1928.247933249,-1938.916841267,-1789.6989661211 -gdb_28457,Cc1cnc(nc1N)C,3.11473,1.38945,0.97292,3.3107,83.59,-0.2268,-0.011,0.2158,1213.858,0.148682,-398.214609,-398.205723,-398.204779,-398.248421,33.019,-1807.186386933,-1817.608056405,-1827.683968418,-1685.166006865 -gdb_28458,Cc1cnc(nc1O)C,3.15563,1.39134,0.97723,1.3077,79.09,-0.2465,-0.0217,0.2248,1192.2054,0.136547,-418.096299,-418.087683,-418.086739,-418.130283,31.283,-1745.216735638,-1754.9192797961,-1764.402195804,-1630.0418512511 -gdb_28459,Cc1cnc(c(n1)C)N,3.02284,1.40578,0.97188,1.655,85.51,-0.2116,-0.0277,0.1839,1213.768,0.148432,-398.204147,-398.195369,-398.194425,-398.237414,33.054,-1800.621387775,-1811.1108282191,-1821.186740232,-1678.259015302 -gdb_28460,Cc1cnc(c(n1)N)N,3.14091,1.41337,0.98369,1.6708,82.86,-0.1999,-0.0204,0.1795,1177.711,0.138513,-414.261292,-414.25299,-414.252046,-414.293884,32.038,-1687.876218236,-1697.775172711,-1707.258088719,-1571.467651155 -gdb_28461,Cc1cnc(c(n1)O)N,3.16312,1.42011,0.98675,1.3148,78.61,-0.2034,-0.0241,0.1792,1156.2773,0.12575,-434.143285,-434.135114,-434.134169,-434.175788,31.337,-1626.096702168,-1635.189307578,-1644.078600072,-1516.369850919 -gdb_28462,Cc1cnc(cc1O)N,3.14974,1.34632,0.94949,1.6472,80.86,-0.2051,0.0043,0.2094,1201.2478,0.137559,-418.085825,-418.077498,-418.076554,-418.118221,32.381,-1738.644206372,-1748.528100631,-1758.011016639,-1622.472837693 -gdb_28463,Cc1cnc(nc1C)N,3.04566,1.40418,0.97309,1.1098,83.87,-0.2142,-0.0187,0.1955,1206.5809,0.148863,-398.215228,-398.206491,-398.205546,-398.248281,32.978,-1807.574815004,-1818.0899833171,-1828.1652678211,-1685.0781556051 -gdb_28464,Cc1cnc(nc1N)N,3.1435,1.41825,0.98435,2.1105,81.06,-0.2039,-0.0005,0.2034,1170.5994,0.138657,-414.27668,-414.268325,-414.26738,-414.309028,32.582,-1697.532326728,-1707.398023226,-1716.880311725,-1580.970647451 -gdb_28465,Cc1cnc(nc1O)N,3.18148,1.4209,0.98867,1.3233,76.59,-0.2146,-0.0106,0.204,1149.0511,0.126439,-434.158282,-434.150159,-434.149215,-434.190738,30.962,-1635.507454641,-1644.630180483,-1653.520100486,-1525.751110469 -gdb_28466,Cc1cc(c(nc1)O)C,3.04637,1.34363,0.94324,1.2349,83.76,-0.2196,-0.0132,0.2064,1238.6674,0.148361,-402.037415,-402.02873,-402.027786,-402.070927,32.287,-1856.870667026,-1867.419093316,-1877.495005329,-1735.022224424 -gdb_28467,Cc1cnc(c(n1)C)O,3.04616,1.41168,0.97625,0.7097,80.52,-0.2302,-0.0365,0.1938,1190.153,0.136186,-418.086179,-418.077634,-418.076689,-418.119506,31.539,-1738.8663445581,-1748.613441855,-1758.095730354,-1623.279186758 -gdb_28468,Cc1cc(c(nc1)O)N,3.1398,1.35264,0.95177,1.8725,81.42,-0.1959,-0.0052,0.1907,1203.8551,0.137636,-418.086905,-418.078535,-418.077591,-418.119662,32.221,-1739.321916092,-1749.178827464,-1758.661743472,-1623.377078162 -gdb_28469,Cc1cnc(c(n1)N)O,3.15534,1.42226,0.98694,1.1709,78.2,-0.2044,-0.0234,0.181,1154.3079,0.125702,-434.143541,-434.135355,-434.134411,-434.176055,31.412,-1626.2573444721,-1635.340537247,-1644.23045725,-1516.537395822 -gdb_28470,Cc1cc(c(nc1)O)O,3.18097,1.35461,0.95566,0.2217,76.26,-0.213,-0.0128,0.2002,1181.5503,0.12527,-437.965595,-437.957488,-437.956544,-437.998182,30.912,-1675.4697377971,-1684.6031312921,-1693.493051295,-1566.15578747 -gdb_28471,Cc1cnc(c(n1)O)O,3.14233,1.4306,0.98906,1.2399,73.57,-0.2214,-0.0338,0.1875,1135.1556,0.113585,-454.020169,-454.012344,-454.011399,-454.052526,29.653,-1561.1112426191,-1569.532413399,-1577.828709888,-1458.030339189 -gdb_28472,Cc1cc(ncc1C)O,3.04999,1.33655,0.94009,1.7732,83.01,-0.2223,-0.013,0.2093,1232.1726,0.148677,-402.036825,-402.028429,-402.027485,-402.069504,32.127,-1856.500436716,-1867.2302131071,-1877.30612512,-1734.129279117 -gdb_28473,Cc1cnc(cc1N)O,3.14074,1.34842,0.94959,2.9167,80.16,-0.2153,0.0035,0.2188,1196.4508,0.13811,-418.091499,-418.083386,-418.082442,-418.123634,31.972,-1742.204692438,-1752.2228736231,-1761.705789631,-1625.86954391 -gdb_28474,Cc1cnc(cc1O)O,3.17051,1.3505,0.95273,2.6012,75.56,-0.2263,-0.0052,0.221,1175.3011,0.125559,-437.968278,-437.960345,-437.959401,-438.000441,30.655,-1677.153344444,-1686.3959245051,-1695.285844508,-1567.573330301 -gdb_28475,Cc1cnc(nc1C)O,3.07512,1.40296,0.97502,2.6691,78.41,-0.2402,-0.0309,0.2092,1183.6637,0.13698,-418.093104,-418.08482,-418.083876,-418.125866,31.047,-1743.211844383,-1753.122721529,-1762.605637537,-1627.270143998 -gdb_28476,Cc1cnc(nc1N)O,3.17342,1.41828,0.98664,3.2417,75.74,-0.2221,-0.011,0.2112,1147.2378,0.126659,-434.155691,-434.147713,-434.146769,-434.187834,30.801,-1633.881578822,-1643.095293469,-1651.985213472,-1523.928824333 -gdb_28477,Cc1cnc(nc1O)O,3.19276,1.42467,0.99112,2.6758,71.17,-0.2374,-0.0232,0.2142,1125.2191,0.114442,-454.034979,-454.027272,-454.026328,-454.067208,29.109,-1570.4046509091,-1578.899867751,-1587.196791749,-1467.243426327 -gdb_28478,Cc1c(ncc(n1)N)N,3.05072,1.42633,0.97983,1.97,82.98,-0.1881,-0.0243,0.1638,1174.4834,0.137855,-414.25683,-414.248396,-414.247452,-414.289326,32.732,-1685.076273078,-1694.892396365,-1704.375312373,-1568.607465133 -gdb_28479,Cc1c(ncc(n1)N)O,3.07268,1.43352,0.9843,1.5908,78.12,-0.2006,-0.0316,0.169,1150.5942,0.125512,-434.139503,-434.131277,-434.130333,-434.172091,31.404,-1623.72346313,-1632.781555545,-1641.671475548,-1514.049950146 -gdb_28480,Cc1c(cnc(n1)N)N,3.09243,1.41666,0.97941,2.451,81.41,-0.1911,-0.019,0.1722,1173.7149,0.138054,-414.261386,-414.252902,-414.251958,-414.293973,32.701,-1687.935204082,-1697.719951919,-1707.202867927,-1571.523499456 -gdb_28481,Cc1c(cnc(n1)N)O,3.09527,1.42337,0.98161,2.0639,76.48,-0.203,-0.0254,0.1776,1151.1733,0.125269,-434.138801,-434.130366,-434.129422,-434.171543,31.847,-1623.282951812,-1632.209894846,-1641.099814849,-1513.706075214 -gdb_28482,Cc1c(ccc(n1)O)N,3.03585,1.38969,0.96004,2.4901,80.9,-0.1923,-0.0111,0.1813,1185.0233,0.137523,-418.085974,-418.077723,-418.076778,-418.118333,32.184,-1738.7377052131,-1748.669290156,-1758.151578655,-1622.543118701 -gdb_28483,Cc1c(ccc(n1)O)O,3.03937,1.39613,0.96244,1.7256,76.05,-0.2067,-0.0175,0.1893,1162.2224,0.124794,-437.964416,-437.956251,-437.955307,-437.996906,31.21,-1674.7299046861,-1683.826902659,-1692.716822662,-1565.355085986 -gdb_28484,Cc1c(ncc(n1)O)N,3.05952,1.43274,0.98276,2.3481,77.76,-0.2023,-0.0328,0.1695,1148.7228,0.125717,-434.138737,-434.130671,-434.129726,-434.170988,31.207,-1623.242791236,-1632.401285091,-1641.290577585,-1513.357807719 -gdb_28485,Cc1c(ncc(n1)O)O,3.08309,1.4397,0.98737,0.6383,73.1,-0.2174,-0.0407,0.1767,1124.991,0.113396,-454.021066,-454.01321,-454.012266,-454.053434,29.81,-1561.6741181921,-1570.075836193,-1578.372760191,-1458.600117361 -gdb_28486,Cc1c(cnc(n1)O)N,3.12158,1.41689,0.98164,3.6105,76.11,-0.2085,-0.0295,0.1789,1150.2116,0.12598,-434.140242,-434.132139,-434.131195,-434.172611,30.996,-1624.187192281,-1633.322468303,-1642.212388306,-1514.376254826 -gdb_28487,Cc1c(cnc(n1)O)O,3.12399,1.42386,0.98409,2.3603,71.36,-0.2243,-0.0367,0.1876,1127.7428,0.113267,-454.017233,-454.009224,-454.008279,-454.049686,30.039,-1559.268876195,-1567.574585319,-1575.870881808,-1456.248213629 -gdb_28488,Cc1cc(ncc1N)C,3.05193,1.32416,0.9351,2.9223,88.44,-0.203,-0.0073,0.1957,1265.7877,0.160168,-382.147033,-382.137972,-382.137028,-382.180988,33.973,-1913.386010093,-1924.587045743,-1935.255953761,-1785.077989845 -gdb_28489,Cc1c(cnc(n1)C)N,3.0603,1.39173,0.96908,3.2668,84.25,-0.2156,-0.0228,0.1928,1215.5624,0.148152,-398.202353,-398.193361,-398.192417,-398.236716,33.164,-1799.495636629,-1809.850790147,-1819.92670216,-1677.82101402 -gdb_28490,Cc1ncc(c(n1)N)N,3.18652,1.39941,0.98132,3.2775,81.03,-0.2081,-0.0091,0.1989,1178.8712,0.138377,-414.262402,-414.253919,-414.252974,-414.295543,32.139,-1688.572753226,-1698.358128572,-1707.840417071,-1572.508688586 -gdb_28491,Cc1cc(c(cn1)N)O,3.18202,1.33435,0.94653,2.8805,81.17,-0.1983,0.0018,0.2001,1209.0991,0.137036,-418.07703,-418.06841,-418.067466,-418.11055,32.614,-1733.125264717,-1742.825298839,-1752.308214847,-1617.659216154 -gdb_28492,Cc1ncc(c(n1)O)N,3.20462,1.40642,0.98432,2.3211,77.14,-0.2099,-0.0162,0.1937,1157.6421,0.125764,-434.143777,-434.135475,-434.13453,-434.176824,31.227,-1626.405436596,-1635.415838327,-1644.305130821,-1517.019950243 -gdb_28493,Cc1c(cc(cn1)N)N,3.09403,1.34623,0.94528,3.5712,86.33,-0.19,0.0019,0.1919,1225.2682,0.149523,-398.196699,-398.188084,-398.18714,-398.229211,33.88,-1795.947700743,-1806.539425154,-1816.615337167,-1673.111558975 -gdb_28494,Cc1c(cc(cn1)N)O,3.12108,1.34917,0.9484,1.6463,81.56,-0.2008,-0.0049,0.1959,1203.714,0.136965,-418.075411,-418.066951,-418.066007,-418.107946,32.732,-1732.109327646,-1741.9097632081,-1751.392679216,-1616.0251827181 -gdb_28495,Cc1c(nc(cn1)N)C,3.01826,1.40695,0.97185,1.4965,85.36,-0.2104,-0.0259,0.1844,1208.8937,0.148278,-398.202927,-398.194145,-398.1932,-398.236063,33.186,-1799.855826795,-1810.342757203,-1820.418041707,-1677.411250643 -gdb_28496,Cc1c(nc(cn1)N)N,3.11161,1.42064,0.98275,2.4109,83.2,-0.194,-0.0147,0.1793,1173.4428,0.137924,-414.261233,-414.252841,-414.251897,-414.293617,32.853,-1687.839195205,-1697.68167387,-1707.164589878,-1571.300106252 -gdb_28497,Cc1c(nc(cn1)N)O,3.14925,1.4232,0.98688,2.7341,78.55,-0.206,-0.0238,0.1822,1152.0221,0.125619,-434.142828,-434.134623,-434.133679,-434.17542,31.35,-1625.809930555,-1634.881200659,-1643.771120662,-1516.138927607 -gdb_28498,Cc1cc(ncc1O)C,3.06128,1.32869,0.93732,3.4745,83.39,-0.2198,-0.0145,0.2054,1243.1472,0.147526,-402.024164,-402.015231,-402.014287,-402.058033,32.956,-1848.555545267,-1858.9483493251,-1869.024261338,-1726.931123378 -gdb_28499,Cc1c(cnc(n1)C)O,3.06644,1.397,0.97134,2.7056,79.1,-0.2353,-0.0307,0.2046,1193.1347,0.13553,-418.07899,-418.070129,-418.069184,-418.113353,32.088,-1734.355182357,-1743.9039868101,-1753.386275309,-1619.418123881 -gdb_28500,Cc1ncc(c(n1)N)O,3.19946,1.40652,0.98335,2.9242,76.67,-0.2137,-0.0108,0.2029,1155.9022,0.125225,-434.140269,-434.131762,-434.130818,-434.173448,31.891,-1624.204135024,-1633.08589741,-1641.975817413,-1514.901479859 -gdb_28501,Cc1cc(c(cn1)O)O,3.22829,1.33755,0.95127,2.0303,75.72,-0.2221,-0.0049,0.2172,1184.2956,0.124535,-437.956375,-437.94791,-437.946966,-437.990468,31.351,-1669.684104817,-1678.59285009,-1687.482770093,-1561.315183044 -gdb_28502,Cc1ncc(c(n1)O)O,3.22791,1.41028,0.98746,2.3304,71.8,-0.2305,-0.0244,0.2061,1134.4586,0.113328,-454.020906,-454.012849,-454.011905,-454.053858,29.985,-1561.5737167521,-1569.849305444,-1578.146229442,-1458.866181177 -gdb_28503,Cc1c(cc(cn1)O)N,3.10459,1.34772,0.9461,4.1639,81.18,-0.2009,-0.0049,0.196,1200.547,0.137086,-418.073949,-418.065594,-418.06465,-418.106304,32.641,-1731.1919094881,-1741.058233495,-1750.541149503,-1614.99481294 -gdb_28504,Cc1c(cc(cn1)O)O,3.1317,1.35072,0.94931,2.3516,76.4,-0.2154,-0.0122,0.2032,1179.0662,0.124559,-437.952472,-437.944285,-437.943341,-437.984848,31.425,-1667.23493719,-1676.318129965,-1685.208049968,-1557.788582464 -gdb_28505,Cc1c(nc(cn1)O)C,3.02652,1.41228,0.97452,1.8597,79.99,-0.2304,-0.0359,0.1945,1183.6056,0.136212,-418.084122,-418.075709,-418.074765,-418.117064,31.5,-1737.575558545,-1747.4054870301,-1756.888403038,-1621.7468097801 -gdb_28506,Cc1c(nc(cn1)O)N,3.12113,1.42594,0.98544,3.1648,77.88,-0.2079,-0.0241,0.1838,1148.2376,0.125828,-434.142323,-434.134294,-434.13335,-434.174497,31.219,-1625.49303851,-1634.674750198,-1643.564670201,-1515.5597368 -gdb_28507,Cc1c(nc(cn1)O)O,3.15962,1.42772,0.98936,2.3979,73.24,-0.2228,-0.0338,0.189,1127.1918,0.113502,-454.022857,-454.015019,-454.014074,-454.055241,29.695,-1562.797986811,-1571.210999974,-1579.507296463,-1459.734026124 -gdb_28508,c1cc(c(cc1O)N)O,3.15146,1.32398,0.93317,1.6805,77.1,-0.1806,0.0137,0.1943,1180.3544,0.125324,-437.952049,-437.943809,-437.942865,-437.98416,32.635,-1666.969500883,-1676.019435681,-1684.909355684,-1557.356856272 -gdb_28509,c1c(cnc(c1N)N)O,3.17752,1.35937,0.95516,3.5292,78.09,-0.1855,-0.0026,0.1829,1164.4783,0.126947,-434.128899,-434.120877,-434.119933,-434.16087,31.76,-1617.069357694,-1626.255461945,-1635.145381948,-1507.008671657 -gdb_28510,c1c(cnc(c1N)O)O,3.18534,1.36901,0.95833,3.0013,73.67,-0.1905,-0.0073,0.1832,1140.9545,0.114261,-454.011981,-454.004108,-454.003164,-454.043832,31.072,-1555.973198927,-1564.364249275,-1572.6611732731,-1452.574775943 -gdb_28511,c1c(c(cnc1O)O)N,3.24116,1.36106,0.95915,2.4201,72.77,-0.2007,0.0002,0.201,1139.0403,0.114478,-454.017032,-454.009191,-454.008247,-454.048862,30.97,-1559.142746886,-1567.553877522,-1575.85080152,-1455.731146213 -gdb_28512,c1cc(c(cc1N)N)N,3.13368,1.31537,0.93052,1.1286,86.42,-0.1673,0.0236,0.1909,1228.6023,0.150829,-398.194817,-398.186296,-398.185352,-398.227171,34.12,-1794.766728805,-1805.4174390621,-1815.493351075,-1671.831440615 -gdb_28513,c1cc(c(cc1N)O)N,3.14407,1.31942,0.93143,2.5656,82.27,-0.1666,0.0185,0.1852,1208.4918,0.137833,-418.072267,-418.06376,-418.062816,-418.104605,33.679,-1730.13643935,-1739.907381989,-1749.390297997,-1613.928675149 -gdb_28514,c1cc(nc(c1N)O)N,3.16334,1.39739,0.9713,2.2335,78.89,-0.1742,0.0017,0.1759,1154.3423,0.126963,-434.142459,-434.134394,-434.13345,-434.17446,32.008,-1625.578379734,-1634.737501098,-1643.627421101,-1515.536518967 -gdb_28515,c1cc(c(cc1N)N)O,3.13698,1.32241,0.93212,0.3561,82,-0.171,0.0195,0.1904,1205.7626,0.137778,-418.073328,-418.064822,-418.063878,-418.105636,33.798,-1730.802226399,-1740.573796547,-1750.056712555,-1614.575636928 -gdb_28516,c1cc(c(cc1N)O)O,3.18882,1.32427,0.93663,2.1694,77.05,-0.1809,0.0141,0.195,1182.6629,0.12525,-437.953284,-437.944912,-437.943967,-437.985743,32.572,-1667.744474498,-1676.711578108,-1685.600870602,-1558.350203019 -gdb_28517,c1cc(nc(c1O)O)N,3.18729,1.40231,0.97473,1.9557,73.64,-0.1867,-0.0041,0.1826,1130.2347,0.114515,-454.021809,-454.014017,-454.013072,-454.053583,30.89,-1562.1403573791,-1570.582235956,-1578.878532445,-1458.693616202 -gdb_28518,c1cc(c(cc1O)N)N,3.14721,1.31694,0.9315,2.0373,81.33,-0.177,0.0179,0.1949,1203.1505,0.138388,-418.073582,-418.065332,-418.064387,-418.105734,32.951,-1730.961613685,-1740.8938261371,-1750.376114636,-1614.63713281 -gdb_28519,c1cc(c(cc1O)O)N,3.15733,1.3207,0.9322,2.399,77.17,-0.1767,0.0128,0.1896,1183.2075,0.125338,-437.95069,-437.942429,-437.941485,-437.982841,32.574,-1666.1167161521,-1675.153473261,-1684.043393264,-1556.529171901 -gdb_28520,c1cc(nc(c1N)N)O,3.16082,1.39657,0.97184,2.3028,77.9,-0.1838,0.0004,0.1842,1149.0003,0.127515,-434.143503,-434.135668,-434.134724,-434.17535,31.271,-1626.2334991301,-1635.536947564,-1644.426867567,-1516.095001977 -gdb_28521,c1cc(nc(c1N)O)O,3.17431,1.40293,0.97403,1.5545,73.63,-0.1863,-0.0063,0.1799,1128.5115,0.114808,-454.024527,-454.016818,-454.015874,-454.056288,30.517,-1563.845926841,-1572.339888665,-1580.636812663,-1460.391028047 -gdb_28522,c1c(nc(c(n1)N)N)N,3.17285,1.43443,0.99207,1.3785,80.24,-0.1805,-0.0137,0.1668,1138.27,0.127851,-430.314542,-430.306547,-430.305603,-430.346456,31.838,-1572.686901142,-1581.889320627,-1590.77924063,-1462.230256926 -gdb_28523,c1c(nc(c(n1)N)O)N,3.18533,1.44174,0.99444,2.4244,76,-0.1825,-0.0193,0.1632,1117.7781,0.115144,-450.195068,-450.187218,-450.186274,-450.226903,31.042,-1509.986829371,-1518.391684917,-1526.688608915,-1406.218176077 -gdb_28524,c1c(c(cnc1N)N)O,3.21545,1.35327,0.95446,3.204,78.13,-0.1795,0.0042,0.1837,1168.8178,0.126679,-434.131225,-434.123049,-434.122105,-434.163317,32.244,-1618.528943628,-1627.618411493,-1636.508331496,-1508.54418618 -gdb_28525,c1c(c(nc(n1)N)O)N,3.23159,1.43269,0.99443,1.0537,74.01,-0.1883,-0.0108,0.1775,1116.4808,0.115605,-450.202577,-450.194703,-450.193759,-450.234509,30.8,-1514.698794452,-1523.088589782,-1531.38551378,-1410.991009531 -gdb_28526,c1c(cnc(c1N)O)N,3.17092,1.36746,0.95735,1.8892,78.44,-0.181,-0.0011,0.1798,1165.838,0.126809,-434.134504,-434.126401,-434.125457,-434.166514,32.167,-1620.586545639,-1629.721821661,-1638.611741664,-1510.550332453 -gdb_28527,c1c(nc(c(n1)O)N)N,3.18315,1.44451,0.99516,0.6529,75.6,-0.1846,-0.0167,0.1678,1114.8973,0.115059,-450.196876,-450.189003,-450.188059,-450.228688,31.273,-1511.121365643,-1519.511788482,-1527.80871248,-1407.338279642 -gdb_28528,c1c(cnc(c1O)O)N,3.21428,1.36994,0.96154,1.4583,73.4,-0.1921,-0.0081,0.1839,1143.2711,0.114416,-454.013468,-454.005624,-454.00468,-454.045324,30.892,-1556.90630481,-1565.315552919,-1573.612476917,-1453.511019371 -gdb_28529,c1c(nc(c(n1)O)O)N,3.16647,1.45354,0.99712,2.5871,71.04,-0.1964,-0.027,0.1695,1096.0323,0.10286,-470.073027,-470.065495,-470.064551,-470.104695,29.598,-1445.6759419971,-1453.391792661,-1461.095720654,-1348.540058833 -gdb_28530,c1c(c(cnc1O)N)N,3.2279,1.3539,0.95716,2.6654,76.93,-0.197,0.0032,0.2002,1162.1261,0.127622,-434.13897,-434.131139,-434.130194,-434.170821,31.196,-1623.389000833,-1632.694959303,-1641.584251797,-1513.253013716 -gdb_28531,c1c(c(cnc1O)N)O,3.23761,1.3589,0.95819,2.1759,72.94,-0.192,-0.0035,0.1885,1141.9714,0.114627,-454.014926,-454.00714,-454.006196,-454.046752,30.678,-1557.821212932,-1566.266856563,-1574.563780561,-1454.407102223 -gdb_28532,c1c(c(nc(n1)O)N)N,3.25176,1.42567,0.99459,3.4601,72.75,-0.2049,-0.0118,0.1931,1113.3625,0.1162,-450.201889,-450.194243,-450.193299,-450.23368,29.986,-1514.26706826,-1522.799935642,-1531.09685964,-1410.47080457 -gdb_28533,c1c(c(nc(n1)O)O)N,3.24174,1.43789,0.99719,3.3365,68.73,-0.2041,-0.0215,0.1826,1092.0948,0.103471,-470.080118,-470.072619,-470.071675,-470.111815,29.154,-1450.125608316,-1457.862166777,-1465.56609477,-1353.007922913 -gdb_28534,c1cc(nc(c1O)N)O,3.16916,1.40387,0.97356,2.2088,73.79,-0.1864,-0.0022,0.1843,1126.3637,0.114332,-454.021275,-454.013424,-454.01248,-454.053117,31.051,-1561.805267573,-1570.210123119,-1578.507047117,-1458.401197008 -gdb_28535,c1c(nc(c(n1)O)N)O,3.1958,1.45043,0.99822,2.2249,70.64,-0.1971,-0.0251,0.1719,1089.3882,0.102878,-470.078318,-470.070793,-470.069849,-470.109907,29.765,-1448.996092116,-1456.716335343,-1464.420263336,-1351.810635741 -gdb_28536,c1c(c(nc(n1)O)N)O,3.26784,1.43339,0.99667,3.3153,68.67,-0.2079,-0.0132,0.1947,1090.279,0.102924,-470.079511,-470.07177,-470.070826,-470.111359,29.904,-1449.744710353,-1457.329411636,-1465.033339629,-1352.721778809 -gdb_28537,c1c(c(nc(n1)N)N)O,3.23416,1.43285,0.99401,2.213,73.74,-0.1915,-0.0037,0.1878,1113.9532,0.114988,-450.200141,-450.192045,-450.191101,-450.23218,31.611,-1513.170182528,-1521.42067086,-1529.717594858,-1409.52954107 -gdb_28538,c1c(c(cnc1N)O)O,3.26841,1.35756,0.96002,1.3826,72.86,-0.1962,-0.0003,0.1959,1142.9481,0.114122,-454.011911,-454.003871,-454.002927,-454.044084,31.12,-1555.929273297,-1564.215529642,-1572.51245364,-1452.732908211 -gdb_28539,c1c(c(nc(n1)N)O)O,3.2548,1.4378,0.99788,2.4867,68.97,-0.2024,-0.0172,0.1852,1092.8485,0.103075,-470.080497,-470.072867,-470.071923,-470.112213,29.764,-1450.363434227,-1458.017789009,-1465.721717002,-1353.257671495 -gdb_28540,c1c(cnc(c1O)N)O,3.18742,1.36344,0.9558,3.9539,73.98,-0.1855,-0.0063,0.1791,1144.6832,0.113794,-454.005099,-453.997053,-453.996109,-454.037119,31.434,-1551.654681989,-1559.93717328,-1568.234097278,-1448.362308026 -gdb_28541,c1c(nc(c(n1)N)N)O,3.18306,1.44046,0.99494,2.7478,75.04,-0.193,-0.0223,0.1706,1112.762,0.115685,-450.196007,-450.188364,-450.18742,-450.227695,30.326,-1510.576060322,-1519.110810231,-1527.407734229,-1406.715163205 -gdb_28542,c1c(nc(c(n1)N)O)O,3.19634,1.44735,0.99714,2.4671,70.77,-0.195,-0.0276,0.1674,1092.4225,0.102907,-470.075871,-470.068356,-470.067412,-470.107481,29.62,-1447.460577593,-1455.18709591,-1462.891023903,-1350.288298907 -gdb_28543,c1cc(c(cc1O)O)O,3.20257,1.32594,0.9377,1.4035,72.14,-0.1933,0.0077,0.2011,1157.3534,0.112851,-457.831946,-457.823869,-457.822925,-457.864162,31.326,-1603.8747259511,-1612.1383919721,-1620.4353159701,-1501.065533918 -gdb_28544,c1cc(nc(c1O)O)O,3.19817,1.4077,0.97746,1.7041,68.61,-0.2009,-0.0127,0.1883,1104.6895,0.102357,-473.903409,-473.895968,-473.895024,-473.934966,29.351,-1500.1142302741,-1507.887811766,-1515.591739759,-1403.268883777 -gdb_28545,c1c(cnc(c1O)O)O,3.22728,1.37161,0.96253,1.0952,68.63,-0.2046,-0.0149,0.1896,1118.548,0.101928,-473.890877,-473.883289,-473.882345,-473.922561,29.693,-1492.250287486,-1499.931625155,-1507.635553148,-1395.484634632 -gdb_28546,c1c(nc(c(n1)O)O)O,3.17845,1.45908,1.00002,1.3993,66.04,-0.2112,-0.0361,0.1752,1070.8619,0.090679,-489.953469,-489.946293,-489.945348,-489.984911,28.058,-1382.9231594701,-1389.9738505941,-1397.0841550731,-1292.383023405 -gdb_28547,c1c(c(cnc1O)O)O,3.27152,1.36268,0.96199,2.7337,68.1,-0.208,-0.0103,0.1977,1117.9993,0.102107,-473.893345,-473.885795,-473.884851,-473.925008,29.54,-1493.7989796981,-1501.504162709,-1509.208090702,-1397.020149155 -gdb_28548,c1c(c(nc(n1)O)O)O,3.2645,1.44274,1.00055,3.7693,63.85,-0.2218,-0.0288,0.193,1068.8495,0.090973,-489.957371,-489.95012,-489.949176,-489.98888,28.027,-1385.3716995881,-1392.3753275371,-1399.4862595251,-1294.873606626 -gdb_28549,Cc1ccc(n1C=O)C,2.32331,1.73332,1.00503,2.2896,83.08,-0.2098,-0.0309,0.1789,1165.3174,0.1477,-402.020179,-402.011491,-402.010547,-402.053224,32.395,-1846.0549219021,-1856.6014656651,-1866.677377678,-1723.9134325971 -gdb_28550,Cc1ccc(n1C=O)N,2.37137,1.75799,1.01777,1.6432,80.19,-0.1789,-0.0277,0.1512,1130.0923,0.136805,-418.069321,-418.06086,-418.059916,-418.101984,32.23,-1728.287797836,-1738.087605889,-1747.570521897,-1612.2839740601 -gdb_28551,Cc1ccc(n1C=O)O,2.45489,1.75159,1.02878,3.0283,75.38,-0.1959,-0.042,0.1539,1102.7427,0.124655,-437.950775,-437.942766,-437.941821,-437.983152,30.309,-1666.1700544171,-1675.3649437941,-1684.2542362881,-1556.7243272001 -gdb_28552,Cc1cnc(n1C=O)C,2.33143,1.7638,1.01676,2.7702,78.04,-0.2296,-0.0452,0.1844,1138.827,0.136091,-418.080163,-418.071573,-418.070629,-418.11323,31.322,-1735.0912504141,-1744.8101098061,-1754.293025814,-1619.340940274 -gdb_28553,Cc1cnc(n1C=O)N,2.39634,1.78824,1.03167,1.8744,75.02,-0.199,-0.0373,0.1617,1101.9559,0.125457,-434.136325,-434.128045,-434.127101,-434.168858,31.065,-1621.729239528,-1630.753446457,-1639.64336646,-1512.021213549 -gdb_28554,Cc1cnc(n1C=O)O,2.48712,1.7778,1.04349,4.4201,70.18,-0.221,-0.0548,0.1661,1075.4234,0.113386,-454.013699,-454.005897,-454.004953,-454.045963,28.925,-1557.051259389,-1565.486862876,-1573.783786874,-1453.911997622 -gdb_28555,Cc1ncc(n1C=O)N,2.43465,1.75306,1.02764,1.0853,75.37,-0.1946,-0.0426,0.152,1104.8859,0.125224,-434.128044,-434.11968,-434.118736,-434.160744,31.178,-1616.532837499,-1625.504333672,-1634.394253675,-1506.9296055231 -gdb_28556,c1cc(n(c1N)C=O)N,2.38836,1.77965,1.02793,2.6306,75.75,-0.1762,-0.021,0.1552,1098.0671,0.125787,-434.114473,-434.106014,-434.105069,-434.147269,31.995,-1608.01691286,-1616.928795678,-1625.818088172,-1498.473921748 -gdb_28557,c1cc(n(c1N)C=O)O,2.47459,1.77212,1.03839,3.8469,71.01,-0.1959,-0.0359,0.16,1071.1867,0.113517,-453.9962,-453.98808,-453.987136,-454.02929,30.105,-1546.070479398,-1554.3065350231,-1562.603459021,-1443.449540065 -gdb_28558,c1c(n(c(n1)N)C=O)N,2.40928,1.81153,1.04132,2.4092,70.58,-0.1967,-0.0313,0.1653,1070.4505,0.11449,-450.180802,-450.172536,-450.171591,-450.213478,30.785,-1501.034785977,-1509.178597779,-1517.474894268,-1397.793867752 -gdb_28559,c1c(n(c(n1)O)C=O)N,2.50271,1.80042,1.05307,4.738,65.74,-0.2215,-0.0492,0.1724,1044.0188,0.102226,-470.058581,-470.050613,-470.049669,-470.092119,28.729,-1436.610946983,-1444.053203723,-1451.757131716,-1340.648505649 -gdb_28560,c1c(n(c(n1)N)C=O)O,2.55419,1.76837,1.04954,3.1562,66.82,-0.2024,-0.051,0.1513,1044.6313,0.102375,-470.05659,-470.048848,-470.047903,-470.088758,28.96,-1435.361576564,-1442.945650338,-1450.648950822,-1338.5394479 -gdb_28561,c1cc(n(c1O)C=O)O,2.48494,1.79673,1.04276,3.7666,66.89,-0.1857,-0.0375,0.1482,1046.037,0.100856,-473.871972,-473.86404,-473.863096,-473.904389,29.568,-1480.3872298411,-1487.8527044141,-1495.556632407,-1384.081541084 -gdb_28562,c1c(n(c(n1)O)C=O)O,2.51015,1.8283,1.05782,4.5374,62.09,-0.2096,-0.0515,0.1581,1018.6035,0.089648,-489.933553,-489.92589,-489.924946,-489.965749,28.093,-1370.4256902261,-1377.170784467,-1384.281716455,-1280.358695947 -gdb_28563,Cc1ccc([nH]1)C2CC2,4.46289,0.97214,0.8424,1.8297,88.62,-0.1857,0.0446,0.2303,1420.3197,0.172176,-366.046388,-366.03757,-366.036626,-366.080639,33.214,-1998.834538132,-2011.0772387221,-2022.339142745,-1864.3348865811 -gdb_28564,CC1=CC=C(N1)C1CN1,4.5182,0.97775,0.84704,2.7779,84.68,-0.1954,0.0372,0.2326,1387.1884,0.161022,-382.085225,-382.076499,-382.075555,-382.120371,32.194,-1874.600933821,-1886.0121849861,-1896.681093004,-1747.040276792 -gdb_28565,CC1=CC=C(N1)C1CO1,5.19753,0.92614,0.83303,3.1023,82.71,-0.1918,0.0313,0.2231,1395.1715,0.148021,-401.966976,-401.958377,-401.957433,-402.001043,31.549,-1812.669560575,-1823.271952639,-1833.347864652,-1691.169385468 -gdb_28566,Cc1ccc([nH]1)N2CC2,4.68478,1.01132,0.87578,1.6613,85.93,-0.1743,0.0512,0.2255,1356.9226,0.160297,-382.07999,-382.07135,-382.070406,-382.113752,32.441,-1871.315924206,-1882.7811411451,-1893.450049163,-1742.886794721 -gdb_28567,Cc1ccc(o1)C2CC2,3.61917,1.12346,0.92494,0.0223,85.57,-0.1943,0.0249,0.2192,1310.442,0.159681,-385.920469,-385.912005,-385.91106,-385.954032,31.872,-1932.0901708561,-1943.6664568881,-1954.334737397,-1803.896357246 -gdb_28568,CC1=CC=C(O1)C1CN1,3.66951,1.13462,0.9297,1.9752,81.96,-0.2023,0.0121,0.2144,1278.6515,0.148658,-401.960434,-401.952138,-401.951194,-401.993883,30.8,-1808.5643966971,-1819.3569239881,-1829.432836001,-1686.676421028 -gdb_28569,CC1=CC=C(O1)C1CO1,3.77212,1.11635,0.91848,2.0655,78.39,-0.2114,0.0055,0.217,1273.6249,0.13568,-421.839852,-421.831638,-421.830694,-421.873282,30.078,-1745.1690449541,-1755.1244752391,-1764.607391247,-1630.0067107471 -gdb_28570,Cc1ccc(o1)N2CC2,3.74598,1.16791,0.96246,1.2564,81.88,-0.1999,0.0219,0.2218,1251.8032,0.147744,-401.952765,-401.944466,-401.943522,-401.986291,30.942,-1803.7520301761,-1814.54267494,-1824.618586953,-1681.9123727001 -gdb_28571,CC1=CN=C(N1)C1CN1,5.45246,0.95329,0.86566,3.8482,81.87,-0.2041,0.025,0.2291,1360.3308,0.150131,-398.151598,-398.143274,-398.14233,-398.185074,30.71,-1767.646417334,-1778.4207468641,-1788.496658877,-1645.415194242 -gdb_28572,CC1=CN=C(N1)C1CO1,4.0087,1.08612,0.91004,2.6828,77.19,-0.2108,0.019,0.2298,1281.6736,0.137113,-418.031406,-418.023233,-418.022288,-418.064625,29.992,-1704.495794101,-1714.476324746,-1723.958613245,-1588.840865329 -gdb_28573,Cc1cnc(o1)C2CC2,5.22473,0.97335,0.88188,1.4822,81.59,-0.2148,0.0143,0.2291,1356.0345,0.148467,-401.983986,-401.975695,-401.97475,-402.017692,30.569,-1823.343488665,-1834.139153501,-1844.214438005,-1701.616782809 -gdb_28574,CC1=CN=C(O1)C1CN1,5.35885,0.98332,0.88769,2.5616,78.05,-0.2206,0.0014,0.222,1320.6633,0.137508,-418.023572,-418.01549,-418.014546,-418.056875,29.453,-1699.579888595,-1709.617522559,-1719.100438567,-1583.977670579 -gdb_28575,CC1=CN=C(O1)C1CO1,5.32101,0.98252,0.88059,2.6562,74.13,-0.2324,-0.009,0.2235,1310.2136,0.12434,-437.899664,-437.891608,-437.890664,-437.933189,28.841,-1634.097441918,-1643.2628383721,-1652.152758375,-1525.372095033 -gdb_28576,Cc1cnc(o1)N2CC2,4.81821,1.07848,0.92716,1.6609,77.74,-0.2079,0.0189,0.2268,1270.1256,0.136825,-418.018129,-418.010048,-418.009104,-418.051394,29.565,-1696.164357108,-1706.202618581,-1715.685534589,-1580.53829375 -gdb_28577,CC1=NC=C(N1)C1CN1,4.8971,0.96832,0.85366,3.6652,80.14,-0.2138,0.0257,0.2395,1363.4428,0.149764,-398.146643,-398.138159,-398.137215,-398.180902,30.868,-1764.537110239,-1775.211038329,-1785.286950342,-1642.797226694 -gdb_28578,CC1=NC=C(N1)C1CO1,5.45696,0.93423,0.8451,4.4391,77.67,-0.2107,0.0214,0.2321,1361.6905,0.136713,-418.027739,-418.019346,-418.018402,-418.061711,30.216,-1702.194718598,-1712.037197263,-1721.520113271,-1587.012304103 -gdb_28579,Cc1ncc(o1)C2CC2,3.86121,1.10838,0.92942,1.9595,80.93,-0.2141,0.0114,0.2255,1288.6608,0.148393,-401.983356,-401.975056,-401.974112,-402.016895,30.631,-1822.948157995,-1833.73817525,-1843.814087263,-1701.116658136 -gdb_28580,CC1=NC=C(O1)C1CN1,3.92145,1.11769,0.93332,1.6354,77.35,-0.2212,-0.0013,0.2199,1257.8642,0.137281,-418.022496,-418.01435,-418.013406,-418.055963,29.595,-1698.904688911,-1708.902162299,-1718.385078307,-1583.405382371 -gdb_28581,CC1=NC=C(O1)C1CO1,4.02974,1.10303,0.92374,1.8171,73.6,-0.2331,-0.0072,0.2259,1250.7566,0.124366,-437.901812,-437.89376,-437.892815,-437.935228,28.838,-1635.4453312501,-1644.61323774,-1653.502530234,-1526.651585884 -gdb_28582,Cc1ncc(o1)N2CC2,4.00373,1.15178,0.96732,2.7007,77.32,-0.2209,0.0081,0.229,1230.4413,0.13644,-418.014906,-418.006767,-418.005823,-418.048394,29.719,-1694.141895601,-1704.1437615521,-1713.62667756,-1578.65576675 -gdb_28583,c1cc([nH]c1C2CC2)N,4.53421,0.97589,0.84568,1.5463,84.65,-0.1749,0.0505,0.2254,1383.4079,0.161337,-382.090642,-382.081972,-382.081027,-382.124551,32.932,-1878.000150074,-1889.446541743,-1900.114822252,-1749.663264412 -gdb_28584,NC1=CC=C(N1)C1CN1,4.6412,0.97711,0.84891,2.8536,80.91,-0.1829,0.0434,0.2263,1352.5206,0.150209,-398.12963,-398.121073,-398.120129,-398.163817,31.923,-1753.861299622,-1764.4894195551,-1774.565331568,-1632.076235429 -gdb_28585,NC1=CC=C(N1)C1CO1,5.27985,0.92979,0.83603,2.754,78.74,-0.1818,0.0373,0.2191,1357.2664,0.137161,-418.011492,-418.003034,-418.00209,-418.045302,31.262,-1691.999579875,-1701.8012704551,-1711.284186463,-1576.715508922 -gdb_28586,c1cc([nH]c1N)N2CC2,4.75218,1.01581,0.87929,0.7545,81.72,-0.1673,0.0578,0.2251,1320.4149,0.14946,-398.123912,-398.115413,-398.114469,-398.15737,32.144,-1750.27320316,-1760.937718615,-1771.013630628,-1628.030684906 -gdb_28587,c1cc(oc1C2CC2)N,3.70256,1.12877,0.92982,1.3697,82.25,-0.1725,0.0386,0.211,1274.9538,0.148789,-401.965825,-401.957494,-401.95655,-401.999092,31.771,-1811.947297716,-1822.717862192,-1832.793774205,-1689.945115409 -gdb_28588,NC1=CC=C(O1)C1CN1,3.76441,1.13735,0.93338,3.242,78.84,-0.1813,0.0252,0.2065,1244.587,0.137765,-418.006321,-417.998176,-417.997232,-418.039428,30.711,-1688.7547308361,-1698.752831733,-1708.235747741,-1573.029521056 -gdb_28589,NC1=CC=C(O1)C1CO1,3.86302,1.1223,0.92358,2.0065,75.56,-0.1865,0.0185,0.205,1237.0975,0.124834,-437.88675,-437.87872,-437.877776,-437.919743,29.993,-1625.9937906921,-1635.17550238,-1644.065422383,-1516.934609019 -gdb_28590,c1cc(oc1N)N2CC2,3.8352,1.17276,0.96717,2.1935,78.7,-0.1769,0.0356,0.2125,1217.1594,0.13685,-417.998234,-417.990082,-417.989138,-418.031335,30.849,-1683.6800655531,-1693.673773887,-1703.156689895,-1567.951090719 -gdb_28591,NC1=CN=C(N1)C1CO1,4.08329,1.09029,0.91437,3.1798,73.71,-0.196,0.0231,0.219,1246.3079,0.126189,-434.075106,-434.06708,-434.066135,-434.108054,29.773,-1583.313766057,-1592.497360272,-1601.386652766,-1473.866156313 -gdb_28592,c1c(oc(n1)C2CC2)N,5.28853,0.97982,0.88525,2.3208,78.22,-0.1906,0.0247,0.2153,1317.5395,0.137417,-418.028389,-418.020167,-418.019222,-418.062631,30.483,-1702.602599448,-1712.552382152,-1722.034670651,-1587.589612383 -gdb_28593,NC1=CN=C(O1)C1CN1,5.43158,0.98976,0.891,3.2043,74.84,-0.1976,0.012,0.2097,1282.2458,0.126505,-434.068372,-434.0604,-434.059456,-434.101532,29.382,-1579.088120451,-1588.305600152,-1597.195520155,-1469.773542615 -gdb_28594,NC1=CN=C(O1)C1CO1,5.31908,0.99658,0.88703,2.8712,71.21,-0.2051,0.001,0.206,1267.3269,0.113376,-453.945403,-453.937504,-453.93656,-453.978631,28.772,-1514.194904725,-1522.569639839,-1530.866563837,-1411.660561634 -gdb_28595,c1c(oc(n1)N2CC2)N,4.94431,1.08158,0.93193,1.4593,74.37,-0.1878,0.0298,0.2176,1233.4874,0.125886,-434.062558,-434.054631,-434.053687,-434.095485,29.422,-1575.439783125,-1584.685500731,-1593.575420734,-1465.978995692 -gdb_28596,c1c(oc(n1)N)C2CC2,3.97553,1.11396,0.93543,2.0689,77.39,-0.1929,0.0295,0.2224,1251.788,0.137862,-418.033653,-418.02568,-418.024736,-418.066516,30.357,-1705.905806824,-1716.011839269,-1725.494755277,-1590.027484848 -gdb_28597,NC1=NC=C(O1)C1CN1,4.0467,1.12197,0.93873,2.8174,73.95,-0.2014,0.0161,0.2175,1221.6707,0.126782,-434.073337,-434.065535,-434.064591,-434.106078,29.32,-1582.203702636,-1591.527858867,-1600.41777887,-1472.626198529 -gdb_28598,NC1=NC=C(O1)C1CO1,4.15798,1.10858,0.92967,1.5021,70.47,-0.2086,0.0092,0.2177,1213.299,0.113853,-453.953602,-453.945901,-453.944957,-453.986267,28.586,-1519.339851016,-1527.838832912,-1536.13575691,-1416.452220358 -gdb_28599,c1c(oc(n1)N)N2CC2,4.12658,1.15658,0.973,3.0438,73.99,-0.198,0.0263,0.2244,1194.6503,0.125906,-434.06557,-434.057772,-434.056827,-434.098255,29.457,-1577.329840233,-1586.6565065,-1595.545798994,-1467.717195622 -gdb_28600,c1cc([nH]c1C2CC2)O,4.58869,0.97703,0.84608,0.8434,80.1,-0.1749,0.056,0.2308,1355.1791,0.148703,-401.969399,-401.960949,-401.960005,-402.002968,32.229,-1814.1900148821,-1824.885905787,-1834.9618178,-1692.3773402931 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-gdb_28609,OC1=NC=C(N1)C1CN1,5.04363,0.9773,0.86002,2.5263,71.7,-0.2058,0.0377,0.2435,1295.3597,0.126916,-434.076882,-434.069051,-434.068107,-434.110029,29.324,-1584.428222041,-1593.7341805111,-1602.624100514,-1475.105486588 -gdb_28610,OC1=NC=C(N1)C1CO1,5.61402,0.94314,0.85088,3.2534,69,-0.2026,0.0309,0.2335,1292.3774,0.113838,-453.957873,-453.950114,-453.949169,-453.990828,28.701,-1522.019941955,-1530.482528329,-1538.778824818,-1419.314288907 -gdb_28611,c1c([nH]c(n1)O)N2CC2,5.15341,1.01905,0.89228,2.2104,72.49,-0.1854,0.053,0.2384,1261.5978,0.126159,-434.07119,-434.063393,-434.062449,-434.103864,29.581,-1580.856440813,-1590.183734589,-1599.073654592,-1471.236893603 -gdb_28612,c1c(oc(n1)O)C2CC2,4.0483,1.1126,0.93748,0.8686,72.81,-0.2072,0.0244,0.2315,1228.5509,0.125734,-437.911398,-437.903796,-437.902852,-437.943997,28.846,-1641.4606325241,-1650.9109180641,-1659.800838067,-1532.154212305 -gdb_28613,c1c(oc(n1)O)N2CC2,4.20388,1.15483,0.97498,1.3285,69.48,-0.2132,0.0211,0.2343,1171.7347,0.113775,-453.943628,-453.936202,-453.935257,-453.976043,27.94,-1513.08107625,-1521.752623121,-1530.04891961,-1410.036568342 -gdb_28614,Cc1ccc(cc1)C=O,5.01041,0.9853,0.82759,3.7063,87.79,-0.2503,-0.0576,0.1927,1351.9326,0.136782,-384.782146,-384.773932,-384.772988,-384.816398,29.974,-1845.6338633631,-1855.5899211571,-1865.072837165,-1731.2433652261 -gdb_28615,Cc1ccc(nc1)C=O,5.14518,1.00809,0.84736,5.3622,83.3,-0.2488,-0.0688,0.18,1314.0108,0.124793,-400.823085,-400.814939,-400.813994,-400.857313,29.078,-1722.71928297,-1731.828831123,-1740.718123617,-1614.691098584 -gdb_28616,Cc1cnc(cn1)C=O,5.23906,1.03872,0.87151,3.4167,78.98,-0.2511,-0.0823,0.1688,1267.727,0.113073,-416.874385,-416.86646,-416.865516,-416.907596,28.189,-1606.3063233261,-1614.6653707151,-1622.962294713,-1504.017336254 -gdb_28617,Cc1cnc(nc1)C=O,5.34629,1.03134,0.86921,5.2647,77.84,-0.2557,-0.0771,0.1786,1273.6132,0.113029,-416.872905,-416.864835,-416.863891,-416.907345,28.181,-1605.377610006,-1613.6456685901,-1621.942592588,-1503.8598314951 -gdb_28618,Cc1ccc(cn1)C=O,5.05034,1.01599,0.85026,3.9548,83.16,-0.2513,-0.0683,0.1831,1307.3791,0.125034,-400.830001,-400.821965,-400.821021,-400.863251,29.044,-1727.059135214,-1736.237709357,-1745.12762936,-1618.417247026 -gdb_28619,Cc1ncc(cn1)C=O,5.2877,1.03194,0.86804,1.9144,78.05,-0.2603,-0.0797,0.1806,1269.4332,0.113094,-416.880646,-416.872636,-416.871691,-416.91433,28.178,-1610.2351571751,-1618.5408662991,-1626.837162788,-1508.24298186 -gdb_28620,Cc1cnc(cn1)C=O,5.23906,1.03872,0.87151,3.4167,78.98,-0.2511,-0.0823,0.1688,1267.7269,0.113074,-416.874385,-416.86646,-416.865516,-416.907596,28.189,-1606.3063233261,-1614.6653707151,-1622.962294713,-1504.017336254 -gdb_28621,c1cc(ccc1C=O)N,5.07566,0.9966,0.83348,5.4128,87.59,-0.2168,-0.0425,0.1744,1307.9557,0.126298,-400.836268,-400.828555,-400.827611,-400.868325,29.895,-1730.9917341171,-1740.3729936671,-1749.26291367,-1621.6012276921 -gdb_28622,c1cc(ncc1N)C=O,5.21211,1.01983,0.85337,6.7904,83.37,-0.2281,-0.0534,0.1747,1270.6549,0.114243,-416.876404,-416.868755,-416.867811,-416.908541,29.03,-1607.573263997,-1616.1055038701,-1624.402427868,-1504.610332259 -gdb_28623,c1c(ncc(n1)N)C=O,5.43145,1.04148,0.87411,5.6497,79.3,-0.2398,-0.0644,0.1754,1229.1834,0.102408,-432.929929,-432.922328,-432.921384,-432.96213,28.166,-1492.556511878,-1500.22969193,-1507.933619923,-1396.011114683 -gdb_28624,c1c(cnc(n1)C=O)N,5.42232,1.04346,0.87551,6.9364,78.4,-0.2406,-0.0625,0.1782,1230.6526,0.102373,-432.925462,-432.91789,-432.916946,-432.957625,28.161,-1489.753429175,-1497.444806988,-1505.148734981,-1393.184186638 -gdb_28625,c1cc(ncc1C=O)N,5.10777,1.03168,0.85859,5.3989,82.96,-0.2274,-0.0495,0.1779,1261.1521,0.11466,-416.891301,-416.883672,-416.882728,-416.923387,28.906,-1616.92126557,-1625.466055623,-1633.762979621,-1513.926330873 -gdb_28626,c1c(cnc(n1)N)C=O,5.34039,1.05258,0.87927,3.9506,77.81,-0.2428,-0.0565,0.1862,1220.0897,0.102805,-432.948615,-432.940801,-432.939857,-432.981345,28.043,-1504.282145052,-1511.8216656871,-1519.52559368,-1408.068700118 -gdb_28627,c1c(ncc(n1)N)C=O,5.43145,1.04148,0.87411,5.6497,79.3,-0.2398,-0.0644,0.1754,1229.1834,0.102408,-432.929929,-432.922328,-432.921384,-432.96213,28.166,-1492.556511878,-1500.22969193,-1507.933619923,-1396.011114683 -gdb_28628,c1c(ncc(n1)O)C=O,5.3365,1.05645,0.88187,3.0126,72.17,-0.2563,-0.0747,0.1816,1196.4048,0.09077,-452.813806,-452.80677,-452.805826,-452.845573,26.053,-1431.959222766,-1439.098392659,-1446.209324647,-1341.879050798 -gdb_28629,c1cc(ncc1C=O)O,5.14561,1.03295,0.86026,2.9093,76.03,-0.2519,-0.0615,0.1904,1235.0542,0.102825,-436.771383,-436.764237,-436.763292,-436.803195,26.879,-1553.9425798031,-1561.901903959,-1569.605204443,-1457.513271773 -gdb_28630,c1c(cnc(n1)O)C=O,5.38615,1.05179,0.87996,0.9582,70.83,-0.2661,-0.0731,0.193,1196.9822,0.091287,-452.822369,-452.815361,-452.814417,-452.85418,25.732,-1437.332582333,-1444.4893224781,-1451.600254466,-1347.280020761 -gdb_28631,c1c(ncc(n1)O)C=O,5.33637,1.05646,0.88188,3.0125,72.17,-0.2563,-0.0747,0.1816,1196.3944,0.09077,-452.813806,-452.80677,-452.805826,-452.845572,26.053,-1431.959222766,-1439.098392659,-1446.209324647,-1341.878423289 -gdb_28632,Cc1ccc(cc1)C#C,5.55017,0.9759,0.83427,1.1192,95.63,-0.2244,-0.0253,0.1991,1355.7905,0.136231,-347.601688,-347.593285,-347.59234,-347.635547,31.565,-1869.0706970041,-1878.9087831061,-1888.391071605,-1754.689611502 -gdb_28633,Cc1ccc(cc1)C#N,5.52571,0.98026,0.83689,5.1296,88.1,-0.2567,-0.0471,0.2095,1323.9224,0.126154,-363.708107,-363.700078,-363.699133,-363.742596,29.292,-1787.245405931,-1796.4290001461,-1805.31829264,-1679.6370250661 -gdb_28634,Cc1ccc(nc1)C#C,5.71256,1.00291,0.85766,2.58,91.36,-0.2365,-0.04,0.1965,1312.5232,0.124617,-363.647086,-363.638898,-363.637954,-363.68032,30.426,-1748.954179242,-1758.037999526,-1766.927919529,-1640.558274582 -gdb_28635,Cc1ccc(nc1)C#N,5.69365,1.00668,0.85999,6.2229,83.73,-0.2701,-0.0625,0.2076,1282.056,0.114386,-379.751813,-379.743989,-379.743045,-379.784983,28.287,-1666.0671429411,-1674.4901962481,-1682.787120246,-1564.008451672 -gdb_28636,Cc1cnc(cn1)C#C,5.8702,1.02605,0.87813,0.7305,87.75,-0.2476,-0.0594,0.1882,1271.9648,0.112624,-379.69383,-379.685771,-379.684827,-379.726924,29.536,-1629.682288594,-1637.957877286,-1646.254801284,-1527.575906641 -gdb_28637,Cc1cnc(cn1)C#N,5.85252,1.02954,0.88028,4.8761,80.14,-0.2723,-0.0823,0.1899,1242.3127,0.102293,-395.796663,-395.788954,-395.78801,-395.829674,27.456,-1545.6067502471,-1553.212786836,-1560.916714829,-1449.8256590141 -gdb_28638,Cc1cnc(nc1)C#C,5.90858,1.0292,0.88135,2.6197,86.46,-0.2503,-0.0491,0.2012,1270.8083,0.112664,-379.695122,-379.686962,-379.686018,-379.729207,29.484,-1630.493030222,-1638.705240505,-1647.002164503,-1529.008509688 -gdb_28639,Cc1cnc(nc1)C#N,5.89458,1.0326,0.88353,6.8352,78.88,-0.2752,-0.073,0.2022,1241.5059,0.102379,-395.798003,-395.790224,-395.78928,-395.831737,27.41,-1546.447612307,-1554.0097232661,-1561.713651259,-1451.120210081 -gdb_28640,Cc1ccc(cn1)C#C,5.69358,1.00031,0.85531,1.6294,91.27,-0.2362,-0.0384,0.1978,1313.0825,0.124625,-363.651417,-363.643218,-363.642274,-363.684642,30.502,-1751.671920721,-1760.748838406,-1769.638758409,-1643.27036848 -gdb_28641,Cc1ccc(cn1)C#N,5.67003,1.00446,0.85781,4.4402,83.84,-0.27,-0.0608,0.2092,1281.9893,0.114456,-379.75624,-379.748428,-379.747484,-379.789287,28.3,-1668.845125284,-1677.2757086991,-1685.572632697,-1566.709250408 -gdb_28642,Cc1ncc(cn1)C#C,5.894,1.02127,0.87514,1.1208,86.43,-0.2478,-0.0488,0.1991,1273.3696,0.112691,-379.703094,-379.694932,-379.693988,-379.73699,29.585,-1635.4955319701,-1643.7064872351,-1652.003411233,-1533.892412235 -gdb_28643,Cc1ncc(cn1)C#N,5.86816,1.0253,0.87751,2.9438,79.14,-0.2698,-0.0723,0.1975,1242.9892,0.10243,-395.806218,-395.798425,-395.797481,-395.840015,27.439,-1551.602598742,-1559.1559245751,-1566.859852568,-1456.314729583 -gdb_28644,Cc1cnc(cn1)C#C,5.87019,1.02606,0.87813,0.7305,87.75,-0.2476,-0.0594,0.1882,1271.9583,0.112625,-379.69383,-379.685771,-379.684827,-379.726924,29.536,-1629.682288594,-1637.957877286,-1646.254801284,-1527.575906641 -gdb_28645,Cc1cnc(cn1)C#N,5.8525,1.02953,0.88028,4.8761,80.14,-0.2723,-0.0823,0.1899,1242.3167,0.102293,-395.796663,-395.788954,-395.78801,-395.829675,27.456,-1545.606750247,-1553.212786836,-1560.916714829,-1449.826286523 -gdb_28646,C#Cc1ccc(cc1)N,5.6287,0.98545,0.83921,2.7133,94.24,-0.1972,-0.0098,0.1874,1314.2761,0.125676,-363.653576,-363.645621,-363.644677,-363.685645,31.512,-1753.026712652,-1762.2567425331,-1771.146662536,-1643.899760007 -gdb_28647,c1cc(ccc1C#N)N,5.60063,0.99086,0.84238,6.7456,86.95,-0.2213,-0.0299,0.1914,1281.4866,0.115687,-379.761534,-379.754013,-379.753069,-379.793371,29.211,-1672.16715793,-1680.780346464,-1689.077270462,-1569.271997164 -gdb_28648,C#Cc1ccc(cn1)N,5.79628,1.013,0.86289,3.799,90.24,-0.2081,-0.0261,0.182,1271.4994,0.113906,-379.698302,-379.690507,-379.689563,-379.730305,30.405,-1632.488508842,-1640.9297599101,-1649.226683908,-1529.69751457 -gdb_28649,c1cc(ncc1N)C#N,5.77252,1.01811,0.86593,7.7586,82.94,-0.2328,-0.0462,0.1866,1239.9167,0.103749,-395.80471,-395.79731,-395.796366,-395.836491,28.257,-1550.65631517,-1558.45625204,-1566.160180033,-1454.103387867 -gdb_28650,C#Cc1cnc(cn1)N,5.95051,1.0402,0.88583,2.6653,86.66,-0.2173,-0.0444,0.1729,1228.6563,0.102132,-395.752267,-395.744619,-395.743675,-395.78422,29.44,-1517.747860683,-1525.392175321,-1533.096103314,-1421.302864928 -gdb_28651,c1c(ncc(n1)N)C#N,5.92369,1.04557,0.88893,6.9355,79.27,-0.2436,-0.0638,0.1798,1197.5213,0.091799,-411.857444,-411.850092,-411.849148,-411.889289,27.431,-1435.143203432,-1442.084080481,-1449.195012469,-1345.007810672 -gdb_28652,C#Cc1ncc(cn1)N,6.00001,1.03996,0.88694,4.1421,85.77,-0.221,-0.0377,0.1832,1230.0973,0.101963,-395.745726,-395.738038,-395.737094,-395.777716,29.462,-1513.643324314,-1521.262538592,-1528.966466585,-1417.221546392 -gdb_28653,c1c(cnc(n1)C#N)N,5.98027,1.04478,0.88984,8.4438,78.57,-0.2463,-0.0577,0.1886,1199.6626,0.091699,-411.850386,-411.843076,-411.842132,-411.882145,27.414,-1430.71424491,-1437.681477337,-1444.792409325,-1340.524886376 -gdb_28654,C#Cc1ccc(nc1)N,5.76688,1.01394,0.86277,2.4767,89.93,-0.2073,-0.0202,0.1871,1269.1726,0.114224,-379.71023,-379.702469,-379.701525,-379.742196,30.351,-1639.973436194,-1648.436022568,-1656.732946566,-1537.159224089 -gdb_28655,c1cc(ncc1C#N)N,5.73768,1.01957,0.86602,6.2424,82.7,-0.2324,-0.0392,0.1932,1236.8911,0.104077,-395.817055,-395.809647,-395.808703,-395.848874,28.191,-1558.402913775,-1566.197830573,-1573.901758566,-1461.873831814 -gdb_28656,C#Cc1cnc(nc1)N,5.95295,1.03992,0.88545,1.1199,85,-0.2189,-0.035,0.1839,1226.6087,0.102514,-395.76786,-395.760118,-395.759173,-395.799933,29.457,-1527.53260852,-1535.117937312,-1542.821237796,-1431.162913845 -gdb_28657,c1c(cnc(n1)N)C#N,5.91709,1.04575,0.88869,5.2599,77.88,-0.2463,-0.0534,0.1929,1194.9277,0.092071,-411.873714,-411.86609,-411.865146,-411.906262,27.382,-1445.352774862,-1452.122969463,-1459.233901451,-1355.658520929 -gdb_28658,C#Cc1cnc(cn1)N,5.95051,1.0402,0.88583,2.6654,86.66,-0.2173,-0.0444,0.1729,1228.6552,0.102132,-395.752267,-395.744619,-395.743675,-395.78422,29.44,-1517.747860683,-1525.392175321,-1533.096103314,-1421.302864928 -gdb_28659,c1c(ncc(n1)N)C#N,5.92369,1.04557,0.88893,6.9355,79.27,-0.2436,-0.0638,0.1798,1197.5213,0.091799,-411.857444,-411.850092,-411.849148,-411.889289,27.431,-1435.143203432,-1442.084080481,-1449.195012469,-1345.007810672 -gdb_28660,C#Cc1ccc(cc1)O,5.66489,0.98619,0.83996,1.6706,87.77,-0.2133,-0.0171,0.1962,1288.0188,0.113351,-383.53102,-383.523377,-383.522433,-383.562909,30.066,-1688.3926581431,-1696.929918088,-1705.226842086,-1585.8903180111 -gdb_28661,c1cc(ccc1C#N)O,5.63746,0.99129,0.84305,5.2455,80.63,-0.2423,-0.039,0.2033,1255.8543,0.103381,-399.637855,-399.630656,-399.629711,-399.669517,27.685,-1606.8284108141,-1614.7551045021,-1622.458404986,-1510.561000106 -gdb_28662,C#Cc1ccc(cn1)O,5.83361,1.01363,0.86358,3.603,83.84,-0.2248,-0.0337,0.1911,1245.9362,0.101556,-399.574377,-399.566884,-399.56594,-399.606207,28.974,-1566.9953945121,-1574.7376005541,-1582.441528547,-1470.833405316 -gdb_28663,C#Cc1cnc(cn1)O,6.00187,1.04195,0.88782,1.5187,80.05,-0.2368,-0.0555,0.1814,1202.7358,0.090195,-415.6319,-415.624692,-415.623748,-415.663596,27.528,-1454.487423375,-1461.519289229,-1468.630221217,-1364.61872194 -gdb_28664,c1c(ncc(n1)O)C#N,5.97665,1.04674,0.89074,4.9262,72.84,-0.2692,-0.077,0.1922,1172.511,0.079957,-431.735325,-431.728502,-431.727557,-431.766824,25.357,-1370.783370356,-1377.1676469221,-1383.684955396,-1287.168423615 -gdb_28665,C#Cc1ncc(cn1)O,6.03922,1.04072,0.88774,2.8373,79.33,-0.24,-0.0466,0.1933,1204.705,0.089669,-415.621155,-415.613794,-415.61285,-415.652949,27.963,-1447.74483917,-1454.680696147,-1461.791628135,-1357.937633617 -gdb_28666,C#Cc1ccc(nc1)O,5.81511,1.01594,0.86484,0.4696,83.31,-0.226,-0.0301,0.1958,1242.452,0.102309,-399.591513,-399.58418,-399.583236,-399.623239,28.46,-1577.748388736,-1585.5909962181,-1593.294924211,-1481.521138604 -gdb_28667,c1cc(ncc1C#N)O,5.78625,1.02109,0.86792,3.8646,76.28,-0.2567,-0.0511,0.2056,1211.0242,0.09221,-415.69681,-415.689886,-415.688942,-415.728338,26.171,-1495.2190325651,-1502.429110975,-1509.540042963,-1405.2449096181 -gdb_28668,C#Cc1cnc(nc1)O,6.0286,1.03923,0.88642,1.9381,78.34,-0.2419,-0.049,0.1929,1202.964,0.090751,-415.643454,-415.636275,-415.635331,-415.675164,27.282,-1461.7376623611,-1468.7877259761,-1475.898657964,-1371.8777460521 -gdb_28669,c1c(cnc(n1)O)C#N,5.99687,1.04412,0.88928,3.0269,71.47,-0.2764,-0.0693,0.207,1172.41,0.080571,-431.746997,-431.740212,-431.739268,-431.778518,25.053,-1378.1076554041,-1384.515777312,-1391.033713295,-1294.506513861 -gdb_28670,C#Cc1cnc(cn1)O,6.00187,1.04195,0.88782,1.5187,80.05,-0.2368,-0.0555,0.1814,1202.735,0.090195,-415.6319,-415.624692,-415.623748,-415.663596,27.528,-1454.487423375,-1461.519289229,-1468.630221217,-1364.61872194 -gdb_28671,c1c(ncc(n1)O)C#N,5.97665,1.04674,0.89074,4.9262,72.84,-0.2692,-0.077,0.1922,1172.5111,0.079957,-431.735325,-431.728502,-431.727557,-431.766824,25.357,-1370.783370356,-1377.167646922,-1383.684955396,-1287.168423615 -gdb_28672,Cc1ccc([nH]1)CC#C,3.27406,1.07568,0.83446,1.3862,85.71,-0.1908,0.042,0.2329,1373.5873,0.147133,-364.82521,-364.816082,-364.815138,-364.859766,33.727,-1860.3859724441,-1870.6570397561,-1880.732951769,-1739.4486729101 -gdb_28673,Cc1ccc(o1)CC#C,3.45546,1.02913,0.86835,0.8571,82,-0.2102,0.0178,0.228,1354.1764,0.134512,-384.695223,-384.686344,-384.6854,-384.729564,32.467,-1791.0888985561,-1800.6276628651,-1810.110578873,-1676.7542487201 -gdb_28674,Cc1ccc([nH]1)CC#N,3.37368,1.05274,0.83605,2.6755,80.94,-0.2064,0.0235,0.2299,1352.3404,0.136842,-380.933287,-380.924508,-380.923564,-380.967769,31.681,-1779.6010912931,-1789.2019789931,-1798.684895001,-1664.99473006 -gdb_28675,Cc1ccc(o1)CC#N,3.51573,1.02538,0.8691,4.1924,77.18,-0.2253,0.0012,0.2265,1326.8706,0.124291,-400.803252,-400.794757,-400.793813,-400.837417,30.337,-1710.2738969731,-1719.1644444851,-1728.054364488,-1602.2061795201 -gdb_28676,Cc1cnc([nH]1)CC#C,3.37591,1.10347,0.84025,3.1955,80.77,-0.2087,0.0349,0.2436,1340.0829,0.135774,-380.88787,-380.878933,-380.877989,-380.923163,32.4,-1751.1015150401,-1760.6032563181,-1770.086172326,-1637.004063606 -gdb_28677,Cc1cnc(o1)CC#C,3.54627,1.05604,0.87827,1.8411,77.27,-0.2317,0.004,0.2357,1319.4365,0.123257,-400.757463,-400.748792,-400.747848,-400.79169,31.193,-1681.540887372,-1690.3209933,-1699.210913303,-1573.5120754771 -gdb_28678,Cc1cnc([nH]1)CC#N,3.43728,1.10001,0.84509,1.9125,75.94,-0.2235,0.0164,0.2399,1310.4708,0.125503,-396.994907,-396.986338,-396.985393,-397.029715,30.319,-1669.664024529,-1678.5075088661,-1687.39680136,-1561.639605197 -gdb_28679,Cc1cnc(o1)CC#N,3.60299,1.05432,0.87858,3.8802,72.57,-0.2467,-0.0133,0.2334,1292.147,0.11297,-416.864262,-416.855969,-416.855025,-416.898292,29.1,-1599.9540497191,-1608.0821737961,-1616.379097794,-1498.1789925181 -gdb_28680,Cc1[nH]c(cn1)CC#C,3.5147,1.05313,0.83939,3.1074,81.07,-0.211,0.0306,0.2416,1352.5573,0.135857,-380.886667,-380.877741,-380.876797,-380.921183,32.389,-1750.346621713,-1759.8552655901,-1769.338181598,-1635.761595786 -gdb_28681,Cc1ncc(o1)CC#C,3.65672,1.0248,0.87238,1.2827,77.29,-0.2331,0.0045,0.2376,1328.963,0.12322,-400.75774,-400.749031,-400.748087,-400.791998,31.207,-1681.7147073651,-1690.4709679511,-1699.360887954,-1573.705348249 -gdb_28682,Cc1[nH]c(cn1)CC#N,3.62628,1.03143,0.83995,2.1762,76.36,-0.2276,0.0125,0.24,1331.8735,0.125506,-396.993936,-396.985351,-396.984406,-397.028404,30.366,-1669.0547132901,-1677.888157483,-1686.777449977,-1560.8169408981 -gdb_28683,Cc1ncc(o1)CC#N,3.72289,1.02081,0.8723,3.1428,72.53,-0.2494,-0.012,0.2375,1302.3691,0.11292,-416.864693,-416.856355,-416.85541,-416.898803,29.122,-1600.224506098,-1608.3243922701,-1616.620688759,-1498.499649617 -gdb_28684,C#CCc1ccc([nH]1)N,3.3637,1.06686,0.83764,1.2086,81.81,-0.1806,0.0464,0.227,1344.0088,0.13619,-380.869174,-380.860132,-380.859188,-380.903644,33.51,-1739.369606776,-1748.8054596091,-1758.288375617,-1624.755715435 -gdb_28685,C#CCc1ccc(o1)N,3.52107,1.03673,0.87409,1.4752,78.81,-0.184,0.0311,0.2151,1316.0374,0.123615,-400.741518,-400.732787,-400.731843,-400.775477,32.386,-1671.535256367,-1680.277711755,-1689.167631758,-1563.3382720601 -gdb_28686,c1cc([nH]c1CC#N)N,3.50262,1.03142,0.84011,2.9911,77.39,-0.192,0.027,0.219,1325.5929,0.125933,-396.977682,-396.969031,-396.968087,-397.011902,31.506,-1658.8551820041,-1667.647210603,-1676.537130606,-1550.4617873801 -gdb_28687,c1cc(oc1CC#N)N,3.57429,1.03613,0.87647,3.7575,74.19,-0.1972,0.014,0.2112,1286.6008,0.113401,-416.850237,-416.841909,-416.840965,-416.883966,30.265,-1591.153235994,-1599.2593972561,-1607.556321254,-1489.189298584 -gdb_28688,C#CCc1ncc(o1)N,3.6238,1.06086,0.88613,2.6285,74.29,-0.2024,0.0155,0.2178,1281.2668,0.112306,-416.802863,-416.794341,-416.793397,-416.836707,31.118,-1561.425624628,-1569.410049144,-1577.706973142,-1459.533850753 -gdb_28689,c1c([nH]c(n1)CC#N)N,3.56251,1.07894,0.8495,2.7653,72.57,-0.2081,0.0184,0.2265,1283.4779,0.114627,-413.038418,-413.030028,-413.029084,-413.072553,30.098,-1548.363397284,-1556.4300254791,-1564.726949477,-1446.294038362 -gdb_28690,c1c(oc(n1)CC#N)N,3.67772,1.06128,0.88796,3.8074,69.78,-0.2152,-0.0022,0.2129,1252.2852,0.102022,-432.9103,-432.902172,-432.901228,-432.943902,29.037,-1480.239137717,-1487.581620526,-1495.285548519,-1384.572880631 -gdb_28691,C#CCc1cnc(o1)N,3.75872,1.03017,0.87878,1.5012,73.92,-0.2069,0.022,0.2289,1290.6768,0.11271,-416.808975,-416.800616,-416.799671,-416.842463,30.939,-1565.260959636,-1573.347668119,-1581.643964608,-1463.145792557 -gdb_28692,c1c(oc(n1)N)CC#N,3.82054,1.02874,0.88015,2.6164,69.31,-0.2209,0.0048,0.2257,1262.1951,0.102402,-432.916694,-432.908709,-432.907765,-432.950007,28.875,-1484.251430263,-1491.683646859,-1499.387574852,-1388.403823076 -gdb_28693,C#CCc1ccc([nH]1)O,3.41518,1.06508,0.84117,0.752,77.58,-0.1802,0.0473,0.2276,1317.3125,0.12368,-400.747792,-400.739046,-400.738102,-400.781668,32.722,-1675.4722478331,-1684.2052905861,-1693.095210589,-1567.2231802791 -gdb_28694,c1cc([nH]c1CC#N)O,3.55085,1.03154,0.84042,3.7177,72.97,-0.1956,0.0277,0.2233,1300.5759,0.11339,-416.855978,-416.847589,-416.846645,-416.889802,30.648,-1594.7557651631,-1602.8236483761,-1611.120572374,-1492.851441108 -gdb_28695,C#CCc1[nH]c(cn1)O,3.50711,1.09725,0.84885,2.3607,72.89,-0.1978,0.0375,0.2353,1281.5124,0.112327,-416.808524,-416.799993,-416.799049,-416.842501,31.335,-1564.977953077,-1572.956730012,-1581.25365401,-1463.169637899 -gdb_28696,c1c([nH]c(n1)CC#N)O,3.61896,1.07467,0.85072,3.1182,68.35,-0.2129,0.0172,0.2301,1259.573,0.102046,-432.915564,-432.907419,-432.906475,-432.949325,29.242,-1483.5423450931,-1490.874160249,-1498.578088242,-1387.975861938 -gdb_28697,C#CCc1cnc([nH]1)O,3.70438,1.04304,0.84736,1.7988,72.92,-0.2029,0.0371,0.24,1294.7867,0.112997,-416.816613,-416.808332,-416.807387,-416.850109,30.863,-1570.0538733781,-1578.1895275631,-1586.485824052,-1467.943726371 -gdb_28698,c1c([nH]c(n1)O)CC#N,3.84429,1.01612,0.84589,2.5336,68.31,-0.2189,0.0174,0.2363,1276.7459,0.102628,-432.923858,-432.915916,-432.914972,-432.957279,28.832,-1488.746904739,-1496.2061042221,-1503.910032215,-1392.967068524 -gdb_28699,Cc1ccc([nH]1)CC=O,3.21977,1.06798,0.84765,0.9837,83.17,-0.1982,-0.0269,0.1712,1359.2208,0.14722,-402.00544,-401.996307,-401.995362,-402.040739,32.502,-1836.8060667511,-1847.0733690091,-1857.148653513,-1716.0789827321 -gdb_28700,Cc1ccc(o1)CC=O,4.1624,0.88077,0.79006,2.9088,78.58,-0.2136,-0.0254,0.1882,1446.8165,0.134341,-421.875916,-421.866996,-421.866051,-421.911161,31.34,-1767.7995295301,-1777.3119384611,-1786.7942269601,-1653.7761241581 -gdb_28701,CC1=CC=C(N1)OC=N,5.81706,0.83899,0.75169,2.6201,81.06,-0.1958,0.0122,0.208,1491.4432,0.136108,-418.042778,-418.033945,-418.033001,-418.076999,31.887,-1711.631826449,-1721.1982011541,-1730.6811171621,-1596.6056616951 -gdb_28702,Cc1ccc([nH]1)OC=O,5.59243,0.84025,0.75539,3.6934,75.48,-0.2069,-0.0057,0.2012,1459.5727,0.123791,-437.945444,-437.936779,-437.935835,-437.979523,30.891,-1662.8248039381,-1671.6080474111,-1680.497967414,-1554.447097039 -gdb_28703,Cc1ccc(o1)NC=N,3.54901,1.06838,0.94223,2.1672,78.64,-0.2091,0.0188,0.2279,1291.499,0.136087,-418.041467,-418.032576,-418.031632,-418.076316,31.789,-1710.8091621501,-1720.3391413331,-1729.822057341,-1596.1770730481 -gdb_28704,Cc1ccc([nH]1)NC=O,5.39134,0.91909,0.78909,5.1947,82.35,-0.1823,0.0091,0.1914,1408.5703,0.136395,-418.072288,-418.063288,-418.062344,-418.106834,32.324,-1730.1496170391,-1739.6111977411,-1749.094113749,-1615.32739271 -gdb_28705,Cc1ccc(o1)NC=O,5.37693,0.95076,0.81199,3.3,78.1,-0.1969,-0.0041,0.1928,1362.1452,0.124332,-437.948529,-437.940108,-437.939164,-437.982056,30.459,-1664.7606692031,-1673.6970248721,-1682.5869448751,-1556.036577336 -gdb_28706,CC1=CC=C(OC=N)O1,5.71399,0.86961,0.77501,3.3889,77.2,-0.2118,0.0024,0.2142,1442.0141,0.123634,-437.913456,-437.904952,-437.904008,-437.947492,30.355,-1642.7520460461,-1651.636318468,-1660.526238471,-1534.3473562601 -gdb_28707,Cc1ccc(o1)OC=O,5.33067,0.87691,0.78326,4.0068,71.47,-0.2242,-0.0129,0.2113,1406.2164,0.111282,-457.815842,-457.807493,-457.806549,-457.849863,29.376,-1593.7693210151,-1601.8623045881,-1610.1592285861,-1492.0927827271 -gdb_28708,Cc1cnc([nH]1)CC=O,3.25347,1.16846,0.86881,1.6607,76.71,-0.2077,-0.0392,0.1685,1297.8019,0.135971,-418.070269,-418.061578,-418.060634,-418.105079,30.879,-1728.8826763681,-1738.5381573511,-1748.021073359,-1614.226114415 -gdb_28709,Cc1cnc(o1)CC=O,3.78683,0.95683,0.81407,2.6265,73.71,-0.2356,-0.0333,0.2023,1385.56,0.123092,-437.937861,-437.929155,-437.928211,-437.973098,30.054,-1658.0664031911,-1666.823918795,-1675.713838798,-1550.415351714 -gdb_28710,CC1=CN=C(N1)OC=N,6.65822,0.84924,0.75673,2.6677,76.57,-0.2093,0.0071,0.2164,1459.9641,0.12503,-434.109852,-434.101218,-434.100274,-434.144073,30.509,-1605.117193771,-1613.9192625141,-1622.809182517,-1496.468402984 -gdb_28711,Cc1cnc([nH]1)OC=O,6.64518,0.84294,0.7544,4.6624,71.34,-0.2203,-0.0124,0.2078,1435.6516,0.112619,-454.010356,-454.00189,-454.000946,-454.044415,29.572,-1554.953496802,-1562.972434313,-1571.269358311,-1452.94061369 -gdb_28712,Cc1cnc(o1)NC=N,5.65347,0.94656,0.81492,3.7752,78.57,-0.2039,0.0014,0.2054,1373.0435,0.125119,-434.103867,-434.095331,-434.094386,-434.137801,30.462,-1601.361552406,-1610.225117031,-1619.114409525,-1492.532666536 -gdb_28713,Cc1cnc([nH]1)NC=O,3.46188,1.19208,0.89166,0.447,76.49,-0.2024,-0.0094,0.193,1251.7556,0.126269,-434.147856,-434.139691,-434.138747,-434.180867,29.891,-1628.965045807,-1638.0614162711,-1646.951336274,-1519.55696913 -gdb_28714,Cc1cnc(o1)NC=O,5.71419,0.94655,0.81617,4.9284,73.53,-0.2194,-0.0144,0.2051,1345.6007,0.112824,-454.005329,-453.997019,-453.996075,-454.039194,29.253,-1551.7990090591,-1559.9158379741,-1568.212761972,-1449.664389201 -gdb_28715,CC1=CN=C(OC=N)O1,6.52221,0.8784,0.7779,2.6878,72.68,-0.2274,-0.0071,0.2203,1413.7249,0.112519,-453.97998,-453.97163,-453.970686,-454.014059,29.068,-1535.8922834181,-1543.984011973,-1552.280935971,-1433.891950486 -gdb_28716,Cc1cnc(o1)OC=O,6.51662,0.87164,0.77565,4.1063,67.51,-0.2391,-0.0265,0.2126,1389.7455,0.100065,-473.879886,-473.871696,-473.870752,-473.913718,28.173,-1485.3533360671,-1492.656913318,-1500.360841311,-1389.935572545 -gdb_28717,Cc1[nH]c(cn1)CC=O,3.33601,1.14172,0.86671,2.9958,76.78,-0.2088,-0.0397,0.1691,1301.5943,0.135853,-418.069106,-418.060359,-418.059415,-418.103591,30.971,-1728.152883401,-1737.7732238801,-1747.256139888,-1613.292381023 -gdb_28718,Cc1ncc(o1)CC=O,4.37545,0.87852,0.79066,2.3878,73.7,-0.2337,-0.0338,0.2,1424.4921,0.122964,-437.937841,-437.929079,-437.928134,-437.972932,30.148,-1658.0538530111,-1666.7762281111,-1675.665520605,-1550.3111852201 -gdb_28719,CC1=NC=C(N1)OC=N,6.28225,0.83937,0.75828,2.3896,76.47,-0.2147,0.004,0.2187,1462.3107,0.124763,-434.102462,-434.093847,-434.092903,-434.136642,30.532,-1600.479902261,-1609.293893675,-1618.183813678,-1491.805383605 -gdb_28720,Cc1[nH]c(cn1)OC=O,6.0339,0.83928,0.76179,3.3159,71.05,-0.2273,-0.0145,0.2128,1431.4158,0.11241,-454.004637,-453.996184,-453.99524,-454.038681,29.553,-1551.364772831,-1559.3918679591,-1567.688791957,-1449.342477084 -gdb_28721,Cc1ncc(o1)NC=N,3.70674,1.08016,0.9474,3.2758,74.06,-0.2284,0.0056,0.2341,1261.295,0.124733,-434.10374,-434.094982,-434.094037,-434.138422,30.618,-1601.281858763,-1610.0061163901,-1618.895408884,-1492.922349625 -gdb_28722,Cc1[nH]c(cn1)NC=O,5.58519,0.93514,0.80505,6.5856,77.02,-0.1994,0.0004,0.1998,1368.7567,0.125035,-434.13251,-434.123751,-434.122807,-434.166912,30.995,-1619.3352926931,-1628.0589228111,-1636.948842814,-1510.800081035 -gdb_28723,Cc1ncc(o1)NC=O,3.80222,1.06206,0.94432,3.4413,69.76,-0.2417,-0.0042,0.2375,1246.0748,0.112578,-454.005156,-453.996679,-453.995735,-454.040098,29.299,-1551.690450002,-1559.702484914,-1567.9994089121,-1450.231657337 -gdb_28724,CC1=NC=C(OC=N)O1,4.58338,0.95944,0.81613,3.0356,71.75,-0.2332,-0.004,0.2293,1357.9417,0.112038,-453.973807,-453.965359,-453.964415,-454.008321,29.251,-1532.0186703611,-1540.048903034,-1548.345827032,-1430.291303844 -gdb_28725,Cc1ncc(o1)OC=O,5.7335,0.87388,0.78918,2.4986,67.06,-0.2469,-0.0231,0.2238,1379.8833,0.09985,-473.875749,-473.867558,-473.866614,-473.909716,28.189,-1482.7573313341,-1490.060281076,-1497.7642090691,-1387.424281527 -gdb_28726,c1cc([nH]c1CC=O)N,3.36572,1.03133,0.83633,1.9029,79.92,-0.1845,-0.0215,0.163,1346.802,0.136299,-418.049846,-418.040866,-418.039922,-418.084811,32.334,-1716.0670600611,-1725.5411909431,-1735.024106951,-1601.5077620031 -gdb_28727,c1cc(oc1CC=O)N,4.28578,0.883,0.79536,3.3986,75.91,-0.189,-0.0209,0.1681,1406.6064,0.123415,-437.922148,-437.913361,-437.912417,-437.957111,31.277,-1648.2063542741,-1656.9130416491,-1665.802961652,-1540.383365331 -gdb_28728,NC1=CC=C(N1)OC=N,5.89174,0.8419,0.75528,3.0329,76.96,-0.1868,0.0152,0.2021,1452.5937,0.125161,-434.086659,-434.077907,-434.076963,-434.120827,31.636,-1590.563377534,-1599.291400215,-1608.181320218,-1481.88132877 -gdb_28729,c1cc([nH]c1N)OC=O,5.66493,0.84338,0.75879,4.3296,71.57,-0.1958,-0.0027,0.1931,1421.0129,0.11287,-453.989498,-453.980948,-453.980004,-454.023369,30.65,-1541.86491408,-1549.831140835,-1558.128064833,-1439.734059276 -gdb_28730,c1cc(oc1N)NC=N,3.62805,1.07,0.9496,1.0424,75.52,-0.1829,0.0315,0.2144,1254.723,0.125407,-434.088177,-434.079558,-434.078613,-434.122198,31.546,-1591.515936196,-1600.3274175741,-1609.216710068,-1482.741643609 -gdb_28731,c1cc([nH]c1N)NC=O,3.37725,1.18972,0.88202,2.2648,78.72,-0.1693,0.0063,0.1755,1248.386,0.126347,-434.125331,-434.116961,-434.116017,-434.158456,31.28,-1614.830405582,-1623.7981367011,-1632.688056704,-1505.493864931 -gdb_28732,c1cc(oc1N)NC=O,5.45771,0.95693,0.81552,3.9605,74.98,-0.1781,0.0034,0.1814,1322.3869,0.113412,-453.993092,-453.984772,-453.983828,-454.026446,30.358,-1544.120181426,-1552.2307352511,-1560.527659249,-1441.664904469 -gdb_28733,NC1=CC=C(OC=N)O1,4.46641,0.95649,0.81558,3.6517,72.5,-0.1915,0.0136,0.2051,1351.0945,0.112596,-453.959036,-453.950603,-453.949659,-453.993281,30.286,-1522.7497349221,-1530.78938023,-1539.086304228,-1420.853568484 -gdb_28734,c1cc(oc1N)OC=O,5.14926,0.89462,0.79492,4.6312,67.83,-0.1983,-0.0063,0.192,1357.6431,0.100284,-473.861721,-473.853459,-473.852515,-473.89573,29.346,-1473.9546350821,-1481.213031685,-1488.916959678,-1378.647940653 -gdb_28735,c1c(oc(n1)CC=O)N,3.81401,0.97396,0.82401,3.2071,71,-0.2074,-0.0301,0.1772,1339.0401,0.11215,-453.983478,-453.974946,-453.974001,-454.018135,29.988,-1538.0873099,-1546.064831817,-1554.361128306,-1436.44967717 -gdb_28736,NC1=CN=C(N1)OC=N,6.78512,0.85189,0.75909,3.2852,72.36,-0.2006,0.0092,0.2097,1421.6279,0.114091,-450.153097,-450.144565,-450.143621,-450.187179,30.251,-1483.649649132,-1491.62654354,-1499.923467538,-1381.291008561 -gdb_28737,c1c([nH]c(n1)OC=O)N,6.72547,0.84686,0.75902,5.2173,67.23,-0.2101,-0.01,0.2002,1394.8397,0.101696,-470.053786,-470.045463,-470.044519,-470.087503,29.31,-1433.602041328,-1440.821532373,-1448.525460366,-1337.751924105 -gdb_28738,c1c(oc(n1)NC=N)N,3.48753,1.21026,0.90162,0.9957,74.69,-0.1821,0.0062,0.1883,1223.6522,0.114407,-450.151329,-450.142906,-450.141962,-450.18553,30.203,-1482.54021322,-1490.585506109,-1498.882430107,-1380.25624622 -gdb_28739,c1c([nH]c(n1)NC=O)N,3.53124,1.1967,0.89611,1.0345,73.27,-0.1879,-0.0053,0.1826,1217.4114,0.115292,-450.190922,-450.182874,-450.18193,-450.223725,29.719,-1507.385177057,-1515.6657858211,-1523.962709819,-1404.223952475 -gdb_28740,c1c(oc(n1)NC=O)N,3.532,1.1975,0.89863,0.6776,68.83,-0.2219,-0.0178,0.2041,1206.0337,0.102034,-470.053642,-470.045476,-470.044531,-470.08737,28.807,-1433.511680032,-1440.82968999,-1448.532990474,-1337.668465408 -gdb_28741,NC1=CN=C(OC=N)O1,6.70188,0.87759,0.77926,1.9194,68.51,-0.2305,-0.0076,0.2229,1378.4057,0.101441,-470.024644,-470.016406,-470.015462,-470.058594,28.836,-1415.3151740501,-1422.58800336,-1430.291931353,-1319.611266424 -gdb_28742,c1c(oc(n1)OC=O)N,6.69794,0.87085,0.77711,3.722,63.36,-0.2422,-0.0267,0.2156,1354.3474,0.088942,-489.924518,-489.916417,-489.915473,-489.958239,27.973,-1364.756146411,-1371.22639171,-1378.3373236981,-1275.646103357 -gdb_28743,c1c(oc(n1)N)CC=O,4.53399,0.87991,0.79543,2.9188,70.53,-0.2105,-0.0287,0.1818,1385.0824,0.112372,-453.989074,-453.980619,-453.979675,-454.023579,29.929,-1541.598850264,-1549.624690374,-1557.921614372,-1439.865836166 -gdb_28744,c1c(oc(n1)N)NC=N,5.61792,0.97255,0.82994,4.2098,74.18,-0.1825,0.0111,0.1936,1310.7066,0.114508,-450.15777,-450.149491,-450.148547,-450.190881,30.385,-1486.581998689,-1494.717652874,-1503.014576872,-1383.614046879 -gdb_28745,c1c(oc(n1)N)NC=O,5.68428,0.9727,0.83145,5.0002,69.44,-0.1961,-0.0045,0.1915,1283.8476,0.102235,-470.058897,-470.05087,-470.049926,-470.091965,29.114,-1436.809239827,-1444.214473536,-1451.918401529,-1340.551869263 -gdb_28746,NC1=NC=C(OC=N)O1,5.10312,0.92208,0.81554,2.6627,67.73,-0.2146,0.0062,0.2208,1339.0273,0.101491,-470.024739,-470.016615,-470.01567,-470.059024,28.929,-1415.374787405,-1422.719152741,-1430.422453225,-1319.881095294 -gdb_28747,c1c(oc(n1)N)OC=O,5.61138,0.88934,0.80084,3.3865,63.29,-0.221,-0.0154,0.2056,1331.337,0.089245,-489.926972,-489.919072,-489.918128,-489.960467,27.982,-1366.296053497,-1372.892428105,-1380.0033600931,-1277.044193409 -gdb_28748,c1cc([nH]c1CC=O)O,3.36341,1.05129,0.84538,2.3249,75.35,-0.1878,-0.0235,0.1643,1309.6621,0.123756,-437.928283,-437.919544,-437.9186,-437.963079,31.463,-1652.0561219891,-1660.792929796,-1669.682849799,-1544.1283390431 -gdb_28749,OC1=CC=C(N1)OC=N,5.87448,0.84502,0.75769,3.3095,72.15,-0.1866,0.0149,0.2015,1421.0275,0.112522,-453.964569,-453.956054,-453.955109,-453.998336,30.939,-1526.221742219,-1534.209931789,-1542.506228278,-1424.0256264791 -gdb_28750,c1cc([nH]c1O)OC=O,5.67968,0.84626,0.76043,4.2043,66.89,-0.1964,-0.004,0.1924,1390.2301,0.100261,-473.86743,-473.859129,-473.858184,-473.900895,29.905,-1477.5370839631,-1484.7710077151,-1492.4743081991,-1381.8890246381 -gdb_28751,c1cc([nH]c1NC=O)O,3.41479,1.1938,0.88456,2.8058,74.08,-0.1731,0.0055,0.1786,1221.944,0.113696,-454.00333,-453.995166,-453.994222,-454.036216,30.49,-1550.5446185681,-1558.7530637971,-1567.049987795,-1447.795667399 -gdb_28752,c1c([nH]c(n1)CC=O)O,3.35391,1.17631,0.87848,0.4663,68.81,-0.1961,-0.0377,0.1584,1234.9072,0.112427,-453.990982,-453.982687,-453.981743,-454.024871,29.84,-1542.796137436,-1550.9223789861,-1559.219302984,-1440.676577794 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-gdb_28757,c1c([nH]c(n1)O)OC=O,6.18655,0.84606,0.76875,2.8622,62.51,-0.2192,-0.0137,0.2055,1360.337,0.089502,-489.934199,-489.926383,-489.925439,-489.96726,28.03,-1370.83106104,-1377.480146404,-1384.591078392,-1281.306862046 -gdb_28758,c1c(oc(n1)O)NC=N,3.95229,1.05792,0.96212,2.6157,66.07,-0.2241,0.0164,0.2405,1205.2618,0.102224,-470.032538,-470.02461,-470.023665,-470.06597,28.64,-1420.268730096,-1427.736087196,-1435.43938768,-1324.239772808 -gdb_28759,c1c([nH]c(n1)O)NC=O,5.73513,0.94405,0.81062,5.3636,68.01,-0.1925,0.0032,0.1957,1298.2569,0.102052,-470.062127,-470.053906,-470.052962,-470.09609,29.573,-1438.836093897,-1446.11959086,-1453.823518853,-1343.140343888 -gdb_28760,c1c(oc(n1)O)NC=O,4.22187,1.0098,0.94995,3.2427,61.95,-0.2338,0.0043,0.2382,1202.8981,0.089979,-489.93388,-489.926159,-489.925215,-489.967752,27.388,-1370.630885669,-1377.339584388,-1384.450516376,-1281.615596474 -gdb_28761,OC1=NC=C(OC=N)O1,5.14699,0.9265,0.81757,2.8387,63.19,-0.2316,0.0008,0.2324,1311.7537,0.089303,-489.901493,-489.893727,-489.892783,-489.935462,27.415,-1350.3077516861,-1356.9882125,-1364.099144488,-1261.353330864 -gdb_28762,CC1=CC=C2C3CC3N12,3.11705,1.67859,1.22863,1.8067,83.96,-0.1899,0.0231,0.213,1037.0358,0.149267,-364.788071,-364.780644,-364.7797,-364.819904,29.279,-1837.0809156931,-1848.4193758141,-1858.495287827,-1714.4349091521 -gdb_28763,CC1=CN=C2C3CC3N12,3.22106,1.684,1.24944,3.6135,78.81,-0.2089,0.0085,0.2175,1010.7207,0.137924,-380.845725,-380.838512,-380.837568,-380.877356,28.045,-1724.655148235,-1735.238715029,-1744.721631037,-1608.2597588431 -gdb_28764,NC1=CC=C2C3CC3N12,3.16156,1.71354,1.2589,1.5812,80.6,-0.1697,0.0286,0.1983,995.6922,0.138524,-380.832624,-380.82542,-380.824476,-380.863973,29.017,-1716.434152826,-1727.0233672011,-1736.506283209,-1599.861805896 -gdb_28765,OC1=CC=C2C3CC3N12,3.20883,1.70853,1.2575,1.0734,76.05,-0.1796,0.0283,0.2079,976.5529,0.126072,-400.710413,-400.703484,-400.70254,-400.741495,27.985,-1652.0165889221,-1661.889815528,-1670.779735531,-1542.0142612221 -gdb_28766,OC1=CN=C2C3CC3N12,3.30544,1.71964,1.27927,2.6029,71.13,-0.1983,0.0115,0.2098,949.561,0.114626,-416.766486,-416.759745,-416.758801,-416.797469,26.762,-1538.598729735,-1547.7007477801,-1555.997671778,-1434.911652611 -gdb_28767,OC1=NC=C2C3CC3N12,3.4506,1.6598,1.24795,2.5077,71.6,-0.1987,0.0232,0.2219,963.1814,0.115181,-416.77553,-416.768927,-416.767983,-416.806471,26.398,-1544.273921131,-1553.4625354181,-1561.759459416,-1440.560488629 -gdb_28768,Cc1ccc2n1CC=C2,3.10806,1.70486,1.11625,1.7854,88.56,-0.178,-0.0064,0.1716,1073.0556,0.149999,-364.869097,-364.861576,-364.860632,-364.900913,29.492,-1887.9254599271,-1899.2049342021,-1909.280846215,-1765.2687857331 -gdb_28769,Cc1cnc2n1CC=C2,3.19958,1.71015,1.13018,3.9316,83.04,-0.196,-0.0199,0.1761,1048.5771,0.138887,-380.927958,-380.920677,-380.919733,-380.959598,28.123,-1776.257095832,-1786.7979920141,-1796.280908022,-1659.8673540211 -gdb_28770,Cc1ncc2n1CC=C2,3.26857,1.68714,1.12842,3.6088,83.25,-0.1956,-0.0171,0.1785,1048.0979,0.138845,-380.928562,-380.921249,-380.920305,-380.960315,28.146,-1776.636111268,-1787.1569271621,-1796.63984317,-1660.317277974 -gdb_28771,c1cc(n2c1C=CC2)N,3.16439,1.72335,1.12636,2.0005,85.91,-0.163,-0.0006,0.1624,1040.3132,0.139207,-380.913579,-380.906208,-380.905264,-380.945114,29.273,-1767.2341439211,-1777.7185642931,-1787.201480301,-1650.778513665 -gdb_28772,c1cc(n2c1C=CC2)O,3.19803,1.7284,1.12991,0.9805,81.24,-0.1683,-0.002,0.1663,1018.2755,0.126717,-400.791813,-400.784648,-400.783703,-400.823155,28.396,-1703.0958215221,-1712.8209560041,-1721.710248498,-1593.256646162 -gdb_28773,c1c(n2c(n1)C=CC2)O,3.27972,1.73973,1.14488,3.0227,75.92,-0.1862,-0.0169,0.1693,992.666,0.115513,-416.848938,-416.842018,-416.841074,-416.880121,27.005,-1590.338101803,-1599.3277957371,-1607.624719735,-1486.776526479 -gdb_28774,c1c2n(c(n1)O)CC=C2,3.39667,1.70579,1.14364,2.2844,75.86,-0.188,-0.0143,0.1738,992.9326,0.116178,-416.858418,-416.851728,-416.850784,-416.889374,26.483,-1596.286887123,-1605.420908127,-1613.717832125,-1492.582867256 -gdb_28775,Cc1ccc2n1C=CC2,3.12376,1.6864,1.11021,1.4753,87.04,-0.1904,0.0006,0.191,1081.4864,0.149759,-364.865436,-364.857891,-364.856946,-364.897252,29.696,-1885.628149478,-1896.8925635371,-1906.967848041,-1762.9714752841 -gdb_28776,Cc1cnc2n1C=CC2,3.21084,1.69619,1.12536,3.3885,81.61,-0.2063,-0.0115,0.1948,1055.5865,0.138463,-380.924537,-380.917199,-380.916255,-380.956215,28.434,-1774.110387543,-1784.615515712,-1794.09843172,-1657.744491074 -gdb_28777,Cc1cnc2n1cco2,3.40495,1.73144,1.15606,4.335,72.71,-0.2106,0.0043,0.2149,998.7732,0.115147,-416.849115,-416.842195,-416.84125,-416.880391,26.631,-1590.449170896,-1599.43886483,-1607.735161319,-1486.945953909 -gdb_28778,Cc1ncc2n1C=CC2,3.2836,1.6708,1.12276,3.4751,82.07,-0.2067,-0.0115,0.1952,1055.9849,0.138561,-380.924861,-380.917505,-380.916561,-380.956682,28.347,-1774.3137004591,-1784.8075334661,-1794.290449474,-1658.037537777 -gdb_28779,c1cc(n2c1CC=C2)N,3.16908,1.7003,1.1197,1.0003,83.02,-0.1845,0.005,0.1894,1050.4125,0.138829,-380.909296,-380.901769,-380.900824,-380.941295,29.404,-1764.546522874,-1774.9330518421,-1784.415340341,-1648.3820567941 -gdb_28780,c1c(n2c(n1)CC=C2)N,3.25779,1.71173,1.13493,2.9966,77.76,-0.1978,-0.0075,0.1903,1023.965,0.127554,-396.967657,-396.960381,-396.959437,-396.999323,28.154,-1652.564404279,-1662.219257753,-1671.109177756,-1542.568351669 -gdb_28781,c1coc2n1c(cn2)N,3.45165,1.74238,1.16513,3.7689,68.48,-0.212,0.007,0.219,968.6838,0.104115,-432.892154,-432.8852,-432.884256,-432.923793,26.391,-1468.852359403,-1476.931537778,-1484.635465771,-1371.95430215 -gdb_28782,c1cc(n2c1CC=C2)O,3.21005,1.71104,1.12383,0.5329,78.76,-0.1785,0.0057,0.1843,1025.9042,0.126252,-400.787111,-400.779823,-400.778879,-400.818613,28.692,-1700.145274204,-1709.7932250791,-1718.683145082,-1590.4065002841 -gdb_28783,c1c(n2c(n1)CC=C2)O,3.28946,1.72542,1.13972,2.4728,73.61,-0.1962,-0.0076,0.1886,999.2347,0.114968,-416.844523,-416.837487,-416.836543,-416.875823,27.373,-1587.567649568,-1596.484552458,-1604.781476456,-1484.079492797 -gdb_28784,c1cn2c(cnc2[nH]1)O,3.40293,1.74797,1.15865,3.5014,69.18,-0.1873,0.0257,0.213,965.3922,0.103531,-432.901252,-432.894077,-432.893133,-432.932685,27.424,-1474.561436285,-1482.501935171,-1490.205863164,-1377.534112178 -gdb_28785,c1coc2n1c(cn2)O,3.48162,1.76398,1.17079,3.5722,64.74,-0.1977,0.0064,0.2041,942.372,0.091437,-452.767197,-452.760453,-452.759509,-452.798332,25.731,-1402.7116557851,-1410.034058306,-1417.144990294,-1312.234898129 -gdb_28786,c1c2n(c(n1)O)C=CC2,3.40882,1.69003,1.13778,2.2369,73.89,-0.1975,-0.006,0.1915,1000.1699,0.115787,-416.853774,-416.847029,-416.846085,-416.884765,26.744,-1593.372735327,-1602.472243336,-1610.769167334,-1489.6906782751 -gdb_28787,Cc1ccc2n1CCC2,2.9341,1.6107,1.07392,2.1218,87.27,-0.1829,0.0541,0.2369,1144.7191,0.174022,-366.072549,-366.064526,-366.063582,-366.105033,31,-2015.250801081,-2027.9923713261,-2039.254275349,-1879.6423411271 -gdb_28788,Cc1ccc2n1CCN2,3.01721,1.62405,1.08573,2.7266,83.53,-0.1702,0.0563,0.2265,1114.9753,0.162499,-382.108321,-382.100346,-382.099402,-382.140784,30.594,-1889.093881685,-1900.9763921091,-1911.645300127,-1759.8496180091 -gdb_28789,Cc1ccc2n1CCO2,3.08233,1.63205,1.09348,2.9668,79.44,-0.1737,0.0545,0.2282,1092.7187,0.149864,-401.984581,-401.976741,-401.975797,-402.016979,29.667,-1823.7168565201,-1834.7955279151,-1844.871439928,-1701.1693688921 -gdb_28790,Cc1cnc2n1CCO2,3.17239,1.64363,1.10863,5.0348,74.35,-0.1945,0.0441,0.2386,1067.0711,0.138847,-418.047512,-418.039895,-418.038951,-418.079793,28.236,-1714.602454055,-1724.931879704,-1734.414795712,-1598.358921841 -gdb_28791,Cc1ncc2n1CCO2,3.22992,1.61803,1.10497,4.6663,74.92,-0.1922,0.0406,0.2329,1067.8321,0.138652,-418.043212,-418.035583,-418.034639,-418.075525,28.363,-1711.904165355,-1722.226060896,-1731.708976904,-1595.680713429 -gdb_28792,c1cc(n2c1CCC2)N,2.97751,1.62405,1.08356,1.6431,83.49,-0.1724,0.061,0.2334,1112.5687,0.163209,-382.116463,-382.108553,-382.107609,-382.148768,30.724,-1894.203059963,-1906.126358472,-1916.79526649,-1764.8596498651 -gdb_28793,c1cc2n(c1N)CCN2,3.06061,1.63647,1.0949,2.5207,79.66,-0.1651,0.0622,0.2274,1083.3589,0.151708,-398.152032,-398.144187,-398.143242,-398.184306,30.272,-1767.91875624,-1778.993662581,-1789.068947085,-1644.93326733 -gdb_28794,c1cc2n(c1N)CCO2,3.12199,1.64314,1.10177,2.3993,75.39,-0.1713,0.0569,0.2282,1062.1356,0.138957,-418.028173,-418.020358,-418.019414,-418.06068,29.418,-1702.467057504,-1712.672236371,-1722.155152379,-1586.365342324 -gdb_28795,c1c(n2c(n1)OCC2)N,3.2144,1.65771,1.11741,4.6187,70.41,-0.1876,0.0472,0.2348,1035.5037,0.127899,-434.090476,-434.082868,-434.081924,-434.122884,28.003,-1592.958579387,-1602.404472364,-1611.294392367,-1483.172114783 -gdb_28796,c1cc(n2c1CCC2)O,3.01039,1.63279,1.08681,1.006,79.26,-0.1712,0.0658,0.237,1088.5963,0.150623,-401.994758,-401.987073,-401.986129,-402.026755,29.963,-1830.1030156131,-1841.278950903,-1851.354862916,-1707.3038968761 -gdb_28797,c1cc(n2c1NCC2)O,3.09331,1.64836,1.09979,1.7722,75.43,-0.162,0.0671,0.2291,1057.9727,0.139119,-418.02984,-418.022196,-418.021252,-418.061846,29.545,-1703.513115007,-1713.825597913,-1723.308513921,-1587.097017818 -gdb_28798,c1cc2n(c1O)CCO2,3.15794,1.65853,1.10756,2.1498,71.32,-0.1638,0.0672,0.231,1035.5022,0.126357,-437.905465,-437.897878,-437.896934,-437.937533,28.742,-1637.7376216271,-1647.197319802,-1656.087239805,-1528.097994129 -gdb_28799,c1c(n2c(n1)CCC2)O,3.07611,1.64597,1.09991,2.9386,74.56,-0.1896,0.0519,0.2414,1062.8423,0.139452,-418.053987,-418.046507,-418.045562,-418.085895,28.629,-1718.66557483,-1729.080969212,-1738.563257711,-1602.187981759 -gdb_28800,c1c(n2c(n1)NCC2)O,3.18017,1.6654,1.11556,3.1863,70.76,-0.1713,0.0641,0.2354,1030.7674,0.128043,-434.092932,-434.08551,-434.084566,-434.124744,28.257,-1594.499741491,-1604.062351142,-1612.952271145,-1484.339281523 -gdb_28801,c1c(n2c(n1)OCC2)O,3.24064,1.67471,1.12354,4.2174,66.5,-0.1845,0.0561,0.2407,1009.0876,0.115348,-453.967191,-453.959862,-453.958918,-453.999106,27.237,-1527.8670708171,-1536.599486061,-1544.896410059,-1424.508808409 -gdb_28802,c1c2n(c(n1)O)CCC2,3.18295,1.61232,1.09963,2.8359,74.33,-0.1921,0.0557,0.2478,1063.0186,0.140089,-418.062389,-418.055172,-418.054228,-418.094007,28.119,-1723.937905448,-1734.5183346971,-1744.001250705,-1607.278334767 -gdb_28803,c1c2n(c(n1)O)CCN2,3.27246,1.62887,1.11267,3.3319,70.72,-0.1821,0.0576,0.2397,1032.7038,0.128593,-434.097062,-434.08992,-434.088976,-434.128621,27.675,-1597.091353661,-1606.829665832,-1615.719585835,-1486.772133916 -gdb_28804,c1c2n(c(n1)O)CCO2,3.3402,1.63977,1.12037,3.4652,66.87,-0.1848,0.0574,0.2422,1010.5159,0.115856,-453.971805,-453.964763,-453.963819,-454.003357,26.816,-1530.7623973431,-1539.6749076701,-1547.971831668,-1427.176349168 -gdb_28805,Cc1cccc(=O)cc1,3.42564,1.2372,0.91406,4.7318,90.29,-0.2294,-0.0732,0.1562,1243.6623,0.137633,-384.744797,-384.73688,-384.735935,-384.777538,29.927,-1822.1970297221,-1832.3394576891,-1841.821746188,-1706.8583654861 -gdb_28806,Cc1cccc(=O)cn1,3.34985,1.30836,0.96311,4.0061,86.62,-0.2351,-0.0805,0.1547,1185.4693,0.12489,-400.787861,-400.779926,-400.778982,-400.820839,29.46,-1700.6159059541,-1709.8578585061,-1718.747778509,-1591.803335318 -gdb_28807,Cc1cccc(=O)nc1,3.12316,1.37858,1.0476,5.1251,82.81,-0.246,-0.0748,0.1712,1136.4961,0.125035,-400.793148,-400.7853,-400.784355,-400.82568,29.354,-1703.933546037,-1713.2300918721,-1722.119384366,-1594.841106387 -gdb_28808,CC1=CC=NC(=N)C=N1,3.09624,1.43909,1.11659,3.0452,83.73,-0.2416,-0.0714,0.1702,1097.1696,0.125299,-396.948421,-396.940553,-396.939609,-396.980958,29.415,-1640.493641155,-1649.7770093011,-1658.666929304,-1531.044148884 -gdb_28809,CC1=CC=NC(=N)N=C1,3.058,1.46336,1.15124,5.358,81.2,-0.2507,-0.0819,0.1687,1080.4144,0.125589,-396.946864,-396.939114,-396.93817,-396.979158,29.196,-1639.516609642,-1648.8740238501,-1657.763943853,-1529.914632684 -gdb_28810,Cc1ccc(=O)ncc1,3.23162,1.34701,1.03462,5.4311,82.5,-0.2453,-0.0759,0.1694,1143.4433,0.125117,-400.793597,-400.785794,-400.78485,-400.826051,29.28,-1704.215297578,-1713.5400813181,-1722.430001321,-1595.073912226 -gdb_28811,Cc1ccnc(=O)cn1,3.09051,1.44986,1.12819,4.127,78.07,-0.2445,-0.0785,0.166,1072.3691,0.112824,-416.842168,-416.834408,-416.833463,-416.874629,28.605,-1586.0898658731,-1594.5524522471,-1602.848748736,-1483.3302470511 -gdb_28812,Cc1ccnc(=O)nc1,3.07094,1.47837,1.16382,6.1485,75.67,-0.2517,-0.0881,0.1637,1054.8384,0.11341,-416.847338,-416.839742,-416.838797,-416.8795,28.212,-1589.334087403,-1597.8995852531,-1606.1958817421,-1486.38684339 -gdb_28813,CC1=CN=CC(=N)C=N1,3.25102,1.38194,1.03535,1.1048,87.51,-0.235,-0.0714,0.1636,1139.736,0.125078,-396.936059,-396.928158,-396.927214,-396.968692,29.534,-1632.736374897,-1641.9990352461,-1650.888955249,-1523.34712349 -gdb_28814,CC1=CN=CC(=N)N=C1,3.12927,1.42646,1.09686,3.3223,83.81,-0.2399,-0.0722,0.1677,1106.7664,0.125406,-396.944445,-396.936565,-396.935621,-396.976976,29.404,-1637.998665371,-1647.274503409,-1656.164423412,-1528.545408046 -gdb_28815,Cc1ccc(=O)cnc1,3.46163,1.277,0.9433,4.4384,86.5,-0.2358,-0.0835,0.1523,1199.2305,0.12504,-400.785253,-400.777279,-400.776335,-400.818512,29.385,-1698.979362482,-1708.1968421831,-1717.086762186,-1590.343121875 -gdb_28816,Cc1cncc(=O)cn1,3.368,1.35221,1.00117,2.7181,82.72,-0.247,-0.0879,0.1591,1138.9984,0.11252,-416.827023,-416.819148,-416.818204,-416.859842,28.805,-1576.586242068,-1584.976664907,-1593.273588905,-1474.051271468 -gdb_28817,Cc1cncc(=O)nc1,3.1679,1.42465,1.1058,4.0876,78.24,-0.2445,-0.0789,0.1656,1083.9647,0.112958,-416.83843,-416.830664,-416.82972,-416.870869,28.585,-1583.7442372311,-1592.2030585511,-1600.499982549,-1480.9708132111 -gdb_28818,CC1=NC=CC(=N)C=N1,3.2087,1.39501,1.0613,1.4432,85.77,-0.2375,-0.0737,0.1638,1125.645,0.125139,-396.945135,-396.937211,-396.936266,-396.977764,29.57,-1638.431646581,-1647.679874223,-1656.569166717,-1529.039885138 -gdb_28819,CC1=NC=CC(=N)N=C1,3.12652,1.41836,1.08451,3.0203,84.24,-0.235,-0.0825,0.1526,1114.0009,0.125152,-396.94308,-396.935194,-396.93425,-396.975659,29.56,-1637.142115586,-1646.4141885701,-1655.304108573,-1527.718978693 -gdb_28820,Cc1ccc(=O)ccn1,3.55665,1.26027,0.93592,3.4064,85.07,-0.2464,-0.0892,0.1572,1203.6796,0.125168,-400.790474,-400.78252,-400.781576,-400.823814,29.315,-1702.2555869711,-1711.485616852,-1720.375536855,-1593.6701745931 -gdb_28821,CC1=NC=CC(=O)C=N1,3.28382,1.37735,1.04435,2.1399,80.36,-0.2455,-0.0837,0.1618,1114.7369,0.112654,-416.838801,-416.830949,-416.830005,-416.871435,28.798,-1583.97704307,-1592.381898616,-1600.678822614,-1481.3259833051 -gdb_28822,Cc1cnc(=O)ccn1,3.10929,1.43379,1.11038,3.8568,78.2,-0.2507,-0.0865,0.1642,1082.5131,0.112721,-416.838684,-416.830928,-416.829984,-416.871112,28.709,-1583.903624517,-1592.368720927,-1600.665644925,-1481.123297898 -gdb_28823,CC1=NC=NC(=N)C=C1,3.25831,1.38514,1.07822,3.2836,82.72,-0.2449,-0.0778,0.1671,1117.6605,0.12554,-396.951377,-396.943513,-396.942568,-396.983945,29.391,-1642.348557759,-1651.634435941,-1660.523728435,-1532.918518267 -gdb_28824,CC1=NC=NC(=N)C=N1,3.07298,1.50961,1.19806,1.6377,77.28,-0.249,-0.0775,0.1715,1038.0099,0.113646,-413.00544,-412.997687,-412.996743,-413.037873,28.499,-1527.669405482,-1536.13575691,-1544.432680908,-1424.532026242 -gdb_28825,CC1=NC=NC(=N)N=C1,3.04005,1.52546,1.22173,4.159,75.94,-0.2511,-0.0921,0.1591,1028.8868,0.113543,-412.997442,-412.989749,-412.988805,-413.029769,28.476,-1522.6505885,-1531.154590468,-1539.451514466,-1419.446693306 -gdb_28826,Cc1ccc(=O)ncn1,3.20077,1.40935,1.10626,4.898,76.51,-0.2505,-0.084,0.1666,1083.9494,0.113083,-416.846038,-416.838301,-416.837357,-416.878454,28.55,-1588.518325703,-1596.995344784,-1605.292268782,-1485.730468976 -gdb_28827,CC1=NC=NC(=O)C=N1,3.07769,1.51732,1.20801,3.2223,71.86,-0.2485,-0.0859,0.1627,1015.2553,0.101149,-432.898579,-432.890925,-432.889981,-432.930958,27.695,-1472.884104728,-1480.524026803,-1488.227954796,-1376.450404135 -gdb_28828,Cc1cnc(=O)ncn1,3.0577,1.53858,1.23255,5.2982,70.64,-0.2539,-0.0995,0.1544,1005.3204,0.101288,-432.896925,-432.88937,-432.888426,-432.92915,27.525,-1471.846204842,-1479.548250308,-1487.252178301,-1375.315867863 -gdb_28829,c1cc(ccc(=O)c1)N,3.46722,1.25465,0.92183,6.3052,89.25,-0.2051,-0.0617,0.1434,1202.2495,0.126863,-400.799298,-400.791634,-400.79069,-400.831484,29.902,-1707.7927263871,-1717.204733878,-1726.094653881,-1598.483168623 -gdb_28830,c1cc(=O)cnc(c1)N,3.44734,1.32079,0.95758,5.7204,86.53,-0.2094,-0.0745,0.1349,1151.9901,0.114348,-416.848463,-416.840725,-416.839781,-416.881462,29.343,-1590.040035028,-1598.5164266001,-1606.813350598,-1487.618016048 -gdb_28831,c1cc(cnc(=O)c1)N,3.20031,1.38409,1.03837,6.6432,82.65,-0.2169,-0.0663,0.1506,1107.7899,0.114146,-416.845755,-416.838146,-416.837202,-416.877761,29.403,-1588.340740656,-1596.8980808891,-1605.195004887,-1485.2956052391 -gdb_28832,NC1=CC=NC(=N)N=C1,3.10031,1.48712,1.15489,6.3174,79.84,-0.2298,-0.0688,0.161,1044.6011,0.114923,-413.002618,-412.995107,-412.994163,-413.03446,29.125,-1525.898575084,-1534.51678369,-1542.813707688,-1422.390338025 -gdb_28833,c1cc(=O)nccc1N,3.31793,1.35453,1.02425,6.9879,81.26,-0.2266,-0.064,0.1627,1113.6467,0.114479,-416.850129,-416.842541,-416.841597,-416.882199,29.224,-1591.085465022,-1599.655982944,-1607.952906942,-1488.080490181 -gdb_28834,c1cnc(=O)cnc1N,3.19094,1.45663,1.10425,6.2057,77.46,-0.2311,-0.0696,0.1614,1048.4165,0.102326,-432.903058,-432.895514,-432.89457,-432.935106,28.501,-1475.694717539,-1483.403665604,-1491.107593597,-1379.053311467 -gdb_28835,c1cnc(=O)ncc1N,3.11283,1.50151,1.16676,7.2094,74.34,-0.2408,-0.0748,0.166,1019.5749,0.10267,-432.903113,-432.895736,-432.894792,-432.93483,28.201,-1475.729230534,-1483.542972602,-1491.246900595,-1378.880118983 -gdb_28836,NC1=CN=CC(=N)C=N1,3.428,1.37423,0.99532,3.0815,89.46,-0.2051,-0.0731,0.132,1126.1229,0.114509,-412.993729,-412.986006,-412.985062,-413.026511,29.347,-1520.320647583,-1528.805824281,-1537.102748279,-1417.402268984 -gdb_28837,NC1=CN=CC(=N)N=C1,3.20085,1.43495,1.0867,4.3449,83.06,-0.2164,-0.0683,0.1481,1078.5555,0.114639,-412.994291,-412.986692,-412.985748,-413.026353,29.182,-1520.673307641,-1529.236295455,-1537.533219453,-1417.303122562 -gdb_28838,c1cc(=O)cncc1N,3.52499,1.29087,0.94559,6.2863,86.21,-0.2155,-0.0734,0.142,1162.1784,0.114258,-416.839178,-416.831473,-416.830529,-416.87169,29.323,-1584.213613963,-1592.7107133321,-1601.00763733,-1481.4859981 -gdb_28839,c1c(=O)cnc(cn1)N,3.50737,1.35637,0.98037,5.3159,83.9,-0.2194,-0.0871,0.1324,1114.2001,0.101836,-432.887014,-432.879249,-432.878304,-432.920167,28.738,-1465.626963143,-1473.1972317191,-1480.900532203,-1369.678954516 -gdb_28840,c1c(cnc(=O)cn1)N,3.24075,1.42974,1.08929,5.8045,78.32,-0.2242,-0.0748,0.1494,1059.016,0.10188,-432.888335,-432.880744,-432.8798,-432.92038,28.694,-1466.455902532,-1474.135357674,-1481.839285667,-1369.812613933 -gdb_28841,NC1=NC=CC(=N)N=C1,3.23179,1.42707,1.07098,4.3946,82.93,-0.2179,-0.0723,0.1455,1085.5607,0.114863,-413.005963,-412.99836,-412.997415,-413.038106,29.276,-1527.997592689,-1536.558070467,-1544.854366956,-1424.678235839 -gdb_28842,NC1=NC=CC(=O)C=N1,3.45477,1.37938,1.01492,4.2084,79.28,-0.2293,-0.0808,0.1486,1093.0254,0.102672,-432.906782,-432.899203,-432.898259,-432.939238,28.327,-1478.031561055,-1485.718546305,-1493.422474298,-1381.646178655 -gdb_28843,c1cnc(cnc1=O)N,3.19903,1.44544,1.1002,5.0082,76.75,-0.2337,-0.0739,0.1598,1052.2386,0.102333,-432.90251,-432.894995,-432.894051,-432.934498,28.525,-1475.350842607,-1483.077988433,-1490.781916426,-1378.671785995 -gdb_28844,NC1=NC=NC(=N)C=N1,3.21097,1.51191,1.15714,3.5491,76.04,-0.2413,-0.0688,0.1725,1019.8555,0.103471,-429.073517,-429.06599,-429.065046,-429.105676,28.159,-1421.784164331,-1429.50315254,-1437.207080533,-1324.852221592 -gdb_28845,NC1=NC=NC(=N)N=C1,3.09686,1.55421,1.22114,5.5166,74.08,-0.2446,-0.0753,0.1693,994.3283,0.10331,-429.064216,-429.056766,-429.055822,-429.096104,28.205,-1415.947703122,-1423.715009524,-1431.418937517,-1318.845705444 -gdb_28846,c1cc(=O)ncnc1N,3.29295,1.42501,1.09509,6.4198,74.67,-0.2415,-0.0682,0.1733,1052.9599,0.102821,-432.912868,-432.905349,-432.904405,-432.944916,28.285,-1481.850580829,-1489.575216619,-1497.279144612,-1385.209174757 -gdb_28847,NC1=NC=NC(=O)C=N1,3.1763,1.53209,1.18268,5.0481,70.15,-0.2405,-0.0759,0.1647,990.2056,0.091045,-448.966937,-448.959554,-448.95861,-448.99889,27.309,-1367.175193606,-1374.095990367,-1381.206922355,-1276.851548146 -gdb_28848,c1c(ncnc(=O)n1)N,3.1066,1.57003,1.2346,6.6834,68.75,-0.2476,-0.082,0.1656,969.7979,0.091011,-448.963936,-448.956611,-448.955666,-448.995702,27.294,-1365.292039097,-1372.24923138,-1379.359535859,-1274.851049454 -gdb_28849,OC1=CC=CC(=N)N=C1,3.22077,1.37548,1.02083,3.4166,82.81,-0.2184,-0.0743,0.1441,1114.2086,0.114138,-416.825142,-416.817641,-416.816697,-416.857256,28.848,-1575.4058976391,-1584.031008844,-1592.327932842,-1472.4285331941 -gdb_28850,c1cc(ccc(=O)c1)O,3.47007,1.25936,0.92401,5.2584,82.79,-0.2218,-0.0704,0.1514,1177.3752,0.114614,-420.676633,-420.669323,-420.668378,-420.708631,28.291,-1643.0902733971,-1651.8358663301,-1660.132162819,-1540.4003080741 -gdb_28851,c1cc(=O)cnc(c1)O,3.47493,1.3214,0.95735,3.1092,80.27,-0.229,-0.0898,0.1392,1129.3397,0.102479,-436.728192,-436.72094,-436.719996,-436.760836,27.347,-1526.8398385841,-1534.7326467861,-1542.436574779,-1430.932618042 -gdb_28852,c1cc(cnc(=O)c1)O,3.21553,1.38714,1.04124,4.3438,76.59,-0.2366,-0.0785,0.1581,1083.4249,0.10177,-436.721523,-436.714193,-436.713248,-436.753393,27.932,-1522.6549810631,-1530.4988435631,-1538.202144047,-1426.262068555 -gdb_28853,OC1=CC=NC(=N)C=C1,3.40716,1.33162,0.99629,4.5914,82.2,-0.2248,-0.0701,0.1547,1127.7928,0.114775,-416.830989,-416.823649,-416.822705,-416.863118,28.334,-1579.074942762,-1587.8010829161,-1596.098006914,-1476.106990952 -gdb_28854,OC1=CC=NC(=N)C=N1,3.24061,1.44607,1.09106,2.2672,77.65,-0.2369,-0.0783,0.1586,1052.1223,0.102833,-432.886968,-432.879789,-432.878845,-432.91885,27.358,-1465.5980977291,-1473.5360865791,-1481.240014572,-1368.8525251631 -gdb_28855,c1cc(=O)nccc1O,3.30983,1.3649,1.03336,5.6553,75.44,-0.2446,-0.0739,0.1707,1086.3808,0.102246,-436.726093,-436.718899,-436.717955,-436.757902,27.531,-1525.522697193,-1533.4519009171,-1541.1558289101,-1429.091506636 -gdb_28856,c1cnc(=O)cnc1O,3.21991,1.46108,1.1085,3.8929,71.83,-0.2506,-0.0855,0.1652,1024.4294,0.090393,-452.780528,-452.773481,-452.772537,-452.812236,26.517,-1411.0769782641,-1418.2092455581,-1425.3201775461,-1320.959783265 -gdb_28857,c1cc(=O)cncc1O,3.52276,1.29678,0.94786,4.5448,79.45,-0.2342,-0.0828,0.1514,1137.5896,0.102022,-436.716218,-436.708869,-436.707925,-436.748642,27.683,-1519.3260458181,-1527.1579856471,-1534.86191364,-1423.2807732961 -gdb_28858,OC1=NC=CC(=N)C=N1,3.35717,1.40742,1.05031,0.9215,78.34,-0.234,-0.0816,0.1524,1074.7145,0.103184,-432.886765,-432.879633,-432.878689,-432.918676,27.126,-1465.4707134021,-1473.438195175,-1481.142123168,-1368.7433385971 -gdb_28859,c1cc(nccc1=O)O,3.59925,1.29482,0.95225,3.3678,77.13,-0.2446,-0.0847,0.1598,1132.6672,0.103062,-436.736713,-436.729569,-436.728625,-436.768843,27.023,-1532.1868427731,-1540.1474219471,-1547.85134994,-1435.957082605 -gdb_28860,OC1=NC=CC(=O)C=N1,3.43315,1.39139,1.03516,2.7794,72.85,-0.2509,-0.0916,0.1593,1062.4209,0.090744,-452.78097,-452.773928,-452.772984,-452.812869,26.301,-1411.3543372421,-1418.4897420811,-1425.600674069,-1321.356996462 -gdb_28861,OC1=NC=NC(=N)C=C1,3.4298,1.39344,1.05496,2.9473,75.8,-0.2475,-0.0778,0.1697,1070.7997,0.103492,-432.897535,-432.890408,-432.889464,-432.929495,27.014,-1472.228985332,-1480.19960465,-1487.903532643,-1375.532358468 -gdb_28862,OC1=NC=NC(=N)C=N1,3.19852,1.52682,1.1849,1.9554,70.16,-0.2564,-0.0805,0.1758,989.1897,0.091581,-448.947555,-448.940579,-448.939634,-448.979252,26.079,-1355.012814168,-1362.1890070921,-1369.299311571,-1264.528526404 -gdb_28863,c1cc(=O)ncnc1O,3.31836,1.43095,1.09867,4.4241,69.3,-0.2555,-0.0824,0.1731,1029.6918,0.090981,-452.79159,-452.784606,-452.783661,-452.82327,26.211,-1418.018482822,-1425.190283183,-1432.300587662,-1327.883717571 -gdb_28864,OC1=NC=NC(=O)C=N1,3.18159,1.5423,1.20491,2.9839,64.6,-0.255,-0.0884,0.1665,962.5631,0.079118,-468.840314,-468.833461,-468.832517,-468.871872,25.258,-1299.989059994,-1306.353883781,-1312.871819764,-1216.155112612 -gdb_28865,Cc1cccc(c1C)N,2.23791,1.75964,0.99831,1.5425,91.41,-0.1947,0.0126,0.2073,1203.1472,0.172278,-366.093244,-366.084344,-366.0834,-366.126175,34.839,-2028.2370998361,-2040.4283446881,-2051.690248711,-1892.9091364051 -gdb_28866,Cc1cncc(c1C)N,2.26104,1.78487,1.01106,3.3242,87.02,-0.2073,-0.0079,0.1994,1174.5559,0.160717,-382.14302,-382.134214,-382.13327,-382.176011,33.726,-1910.867816476,-1922.228866921,-1932.897774939,-1781.9548775521 -gdb_28867,Cc1c(ncnc1N)C,2.37723,1.80122,1.03861,3.5679,82.28,-0.2277,-0.0112,0.2165,1135.0629,0.149187,-398.210928,-398.202251,-398.201306,-398.243903,32.789,-1804.8765263041,-1815.429345157,-1825.504629661,-1682.3309212031 -gdb_28868,Cc1cccc(c1C)O,2.24568,1.76489,1.00053,1.805,86.58,-0.2112,0.0057,0.2169,1181.4804,0.1596,-385.972073,-385.96326,-385.962316,-386.005191,33.796,-1964.4721452921,-1975.8294306831,-1986.498338701,-1835.9990901771 -gdb_28869,Cc1c(nccc1O)C,2.31673,1.7818,1.01998,2.8139,82.12,-0.2405,-0.0028,0.2377,1147.5913,0.148146,-402.025763,-402.017136,-402.016192,-402.058876,32.561,-1849.5589321581,-1860.1437539701,-1870.219665983,-1727.4601134651 -gdb_28870,Cc1cncc(c1C)O,2.26747,1.79036,1.01305,3.9793,82.24,-0.2244,-0.0154,0.209,1153.3855,0.148019,-402.020226,-402.011501,-402.010557,-402.05346,32.7,-1846.084414825,-1856.6077407551,-1866.683652768,-1724.061524721 -gdb_28871,Cc1ccnc(c1C)O,2.32659,1.78842,1.02393,1.4766,82.37,-0.2236,-0.0137,0.2099,1145.4907,0.148559,-402.036507,-402.027951,-402.027007,-402.069677,32.172,-1856.300888854,-1866.930263805,-1877.0061758181,-1734.2378381741 -gdb_28872,Cc1c(ncnc1O)C,2.38828,1.81333,1.04402,1.6248,77.67,-0.2483,-0.0229,0.2254,1112.2994,0.136928,-418.09303,-418.084574,-418.083629,-418.126295,31.112,-1743.1654087171,-1752.968354315,-1762.450642814,-1627.5393453591 -gdb_28873,Cc1cccc(c1N)N,2.28366,1.78592,1.01191,1.27,88.29,-0.184,0.0219,0.2059,1169.3015,0.162008,-382.145807,-382.137276,-382.136332,-382.178226,33.998,-1912.616684059,-1924.150299479,-1934.819207497,-1783.344809987 -gdb_28874,Cc1c(c(ncn1)N)N,2.43044,1.82324,1.05205,3.6301,79.79,-0.2081,-0.0075,0.2006,1102.5732,0.138847,-414.261011,-414.25273,-414.251786,-414.293442,31.917,-1687.699888207,-1697.612020371,-1707.094936379,-1571.1902921771 -gdb_28875,Cc1cccc(c1N)O,2.2959,1.79403,1.01452,1.2669,84.07,-0.1872,0.018,0.2052,1147.6347,0.148904,-402.024891,-402.016394,-402.01545,-402.057257,33.604,-1849.01174431,-1859.678142292,-1869.754054305,-1726.444176394 -gdb_28876,Cc1c(c(ccn1)O)N,2.37169,1.80862,1.0338,2.9187,80.09,-0.2006,0.0053,0.2059,1114.4141,0.137413,-418.077467,-418.069164,-418.06822,-418.109758,32.406,-1733.3994861501,-1743.298440625,-1752.781356633,-1617.162229026 -gdb_28877,Cc1ccnc(c1N)O,2.38161,1.81022,1.0362,1.9843,80.02,-0.197,-0.0026,0.1945,1113.2393,0.13793,-418.087679,-418.079502,-418.078558,-418.119911,31.988,-1739.807608058,-1749.785628667,-1759.268544675,-1623.533327903 -gdb_28878,Cc1c(c(ncn1)O)N,2.45023,1.83174,1.05614,2.6525,75.67,-0.2121,-0.0136,0.1985,1080.626,0.126259,-434.143203,-434.135139,-434.134195,-434.175465,30.947,-1626.0452464301,-1635.204995303,-1644.094915306,-1516.167165512 -gdb_28879,Cc1c(cccc1N)N,2.25634,1.79165,1.00791,2.1902,88.41,-0.1863,0.0216,0.2079,1168.2921,0.161606,-382.144366,-382.135685,-382.134741,-382.176932,34.591,-1911.71244359,-1923.1519326601,-1933.820840678,-1782.5328133411 -gdb_28880,Cc1c(cccc1O)N,2.26457,1.79675,1.00997,2.6738,83.7,-0.1956,0.0153,0.2108,1146.7584,0.148939,-402.023048,-402.014509,-402.013565,-402.055637,33.519,-1847.8552452231,-1858.495287827,-1868.57119984,-1725.427611814 -gdb_28881,Cc1c(ccnc1O)N,2.34642,1.82649,1.03439,2.7389,79.49,-0.2196,0.0046,0.2242,1109.8146,0.138084,-418.091269,-418.083072,-418.082127,-418.123587,32.01,-1742.0603653681,-1752.0258357971,-1761.508124296,-1625.840050987 -gdb_28882,Cc1c(cncc1N)N,2.27852,1.81884,1.0208,3.6657,84.26,-0.1967,-0.0006,0.1961,1139.8774,0.15004,-398.193354,-398.184799,-398.183855,-398.225905,33.449,-1793.848683138,-1804.478058089,-1814.553970102,-1671.037014221 -gdb_28883,Cc1c(cncc1O)N,2.28567,1.8242,1.0227,4.4832,79.6,-0.2064,-0.0073,0.1991,1118.782,0.137337,-418.070517,-418.06209,-418.061146,-418.103108,32.415,-1729.0382986,-1738.859441959,-1748.342357967,-1612.989294176 -gdb_28884,Cc1c(ncnc1N)N,2.39842,1.84036,1.05062,3.7472,79.46,-0.2177,0.0041,0.2218,1099.0639,0.139009,-414.27103,-414.262709,-414.261765,-414.303483,32.259,-1693.986900878,-1703.873932682,-1713.35684869,-1577.4911100461 -gdb_28885,Cc1c(ncnc1O)N,2.41154,1.85508,1.05598,2.2746,74.98,-0.2272,-0.0035,0.2237,1076.0381,0.126696,-434.154611,-434.146543,-434.145598,-434.186968,30.823,-1633.203869102,-1642.361107939,-1651.250400433,-1523.385401539 -gdb_28886,Cc1cccc(c1O)N,2.30174,1.79678,1.01652,1.4968,84.23,-0.1864,0.0172,0.2036,1148.6133,0.148701,-402.024752,-402.0161,-402.015156,-402.057363,33.801,-1848.924520559,-1859.493654646,-1869.569566659,-1726.510692348 -gdb_28887,Cc1cncc(c1O)N,2.33082,1.81859,1.02914,3.2938,79.86,-0.2016,0.002,0.2036,1120.5565,0.137456,-418.075001,-418.066579,-418.065634,-418.107457,32.465,-1731.852048956,-1741.67632986,-1751.158618359,-1615.718330817 -gdb_28888,Cc1c(c(ncn1)N)O,2.45269,1.83378,1.05672,3.3155,75.65,-0.2141,-0.0095,0.2047,1082.0705,0.125559,-434.139479,-434.131055,-434.130111,-434.172162,31.761,-1623.708402914,-1632.642248547,-1641.53216855,-1514.094503285 -gdb_28889,Cc1cccc(c1O)O,2.31132,1.80517,1.02003,2.6431,79.14,-0.2036,0.0107,0.2143,1126.0329,0.136186,-421.904552,-421.896037,-421.895093,-421.937283,32.561,-1785.7688772541,-1795.53542733,-1805.018343338,-1670.167914256 -gdb_28890,Cc1c(c(ccn1)O)O,2.38868,1.81955,1.03954,2.4696,74.98,-0.2243,-0.0019,0.2224,1092.8817,0.124752,-437.956982,-437.948682,-437.947737,-437.989602,31.3,-1670.0650027801,-1679.077287038,-1687.966579532,-1560.77176025 -gdb_28891,Cc1cncc(c1O)O,2.33978,1.82632,1.03233,4.3085,74.87,-0.2219,-0.0057,0.2162,1098.5621,0.124959,-437.953087,-437.944858,-437.943913,-437.985494,31.245,-1667.6208552251,-1676.677692622,-1685.566985116,-1558.193953278 -gdb_28892,Cc1ccnc(c1O)O,2.40115,1.82234,1.04268,0.2207,75.34,-0.2139,-0.0093,0.2046,1092.0225,0.125335,-437.967129,-437.95904,-437.958096,-437.999609,30.875,-1676.4323366031,-1685.57702526,-1694.466945263,-1567.051242813 -gdb_28893,Cc1c(c(ncn1)O)O,2.47093,1.84198,1.06219,2.1486,71.1,-0.2319,-0.021,0.2109,1060.0981,0.113615,-454.021053,-454.013067,-454.012123,-454.053649,29.839,-1561.6659605751,-1569.986102406,-1578.283026404,-1458.735031796 -gdb_28894,Cc1c(cccc1O)O,2.27245,1.80061,1.01153,2.5973,79.08,-0.2072,0.0087,0.2159,1125.7562,0.136208,-421.900921,-421.892472,-421.891528,-421.933607,32.536,-1783.4903920751,-1793.298357745,-1802.781273753,-1667.861191172 -gdb_28895,Cc1c(ccnc1N)O,2.33727,1.81901,1.0312,3.0151,79.44,-0.2107,0.004,0.2147,1111.9843,0.137856,-418.083663,-418.075428,-418.074483,-418.116058,32.052,-1737.2875319141,-1747.229157001,-1756.7114455,-1621.115535726 -gdb_28896,Cc1c(ccnc1O)O,2.35275,1.83302,1.037,1.5159,74.81,-0.2284,-0.0047,0.2237,1088.4525,0.125559,-437.96854,-437.960501,-437.959557,-438.001137,30.631,-1677.3177518021,-1686.493815909,-1695.383735912,-1568.0100765651 -gdb_28897,Cc1c(cncc1O)O,2.29237,1.8286,1.02417,4.9357,75.03,-0.2184,-0.0143,0.2041,1098.1567,0.124532,-437.9469,-437.93853,-437.937586,-437.979665,31.48,-1663.7384570421,-1672.70681567,-1681.596735673,-1554.536203317 -gdb_28898,Cc1c(ncnc1O)O,2.42365,1.86442,1.06069,0.2185,70.61,-0.2446,-0.0148,0.2298,1054.6918,0.114522,-454.035626,-454.027767,-454.026823,-454.069016,29.039,-1570.810649232,-1579.210484706,-1587.507408704,-1468.377962599 -gdb_28899,Cc1cccc(c1C)C,2.21748,1.72743,0.98876,0.6138,93.99,-0.2271,0.0077,0.2348,1238.5354,0.18285,-350.041696,-350.032469,-350.031525,-350.075436,35.063,-2144.494437248,-2157.3696669101,-2169.224566938,-2003.2967546311 -gdb_28900,Cc1cccc(c1N)C,2.26834,1.75124,1.0015,1.6932,91.46,-0.1935,0.0168,0.2103,1204.7182,0.172342,-366.095368,-366.086541,-366.085597,-366.128101,34.765,-2029.5699289521,-2041.8069819611,-2053.068885984,-1894.1177187391 -gdb_28901,Cc1cccc(c1O)C,2.2844,1.76354,1.00765,1.411,86.98,-0.21,0.0106,0.2206,1183.2877,0.159537,-385.975007,-385.966155,-385.965211,-386.008103,33.818,-1966.3132566981,-1977.6460692381,-1988.314977256,-1837.8263963851 -gdb_28902,Cc1cncc(c1C)C,2.24206,1.75059,1.00126,2.8773,89.39,-0.2403,-0.014,0.2263,1209.8355,0.171385,-366.092294,-366.083182,-366.082238,-366.126032,33.94,-2027.640966286,-2039.6991792301,-2050.961083253,-1892.819402618 -gdb_28903,Cc1cncc(c1O)C,2.31517,1.78271,1.01991,3.0169,82.36,-0.2388,-0.0014,0.2374,1155.2947,0.148379,-402.026368,-402.017744,-402.0168,-402.059305,32.451,-1849.938575103,-1860.5252794421,-1870.601191455,-1727.729314826 -gdb_28904,Cc1ccnc(c1C)C,2.29065,1.73997,1.00729,2.4394,89.6,-0.2381,-0.01,0.228,1205.0252,0.171092,-366.094066,-366.084893,-366.083949,-366.128117,34.075,-2028.752912234,-2040.7728471291,-2052.034751152,-1894.127758883 -gdb_28905,Cc1ccnc(c1N)C,2.34456,1.76335,1.02015,3.1657,87.38,-0.2046,-0.0033,0.2013,1171.6494,0.160609,-382.147012,-382.138288,-382.137344,-382.179775,33.769,-1913.3728324041,-1924.7853385871,-1935.454246605,-1784.316821428 -gdb_28906,Cc1ccnc(c1O)C,2.36306,1.7739,1.02615,1.5565,82.88,-0.223,-0.0099,0.2131,1150.6068,0.147875,-402.026254,-402.017535,-402.016591,-402.059376,32.736,-1849.867039077,-1860.3941300611,-1870.470042074,-1727.773867965 -gdb_28907,Cc1c(ncnc1C)C,2.3542,1.76085,1.02653,2.896,84.81,-0.2392,-0.023,0.2162,1171.945,0.15932,-382.149561,-382.140452,-382.139508,-382.183672,33.154,-1914.972352845,-1926.143268063,-1936.812176081,-1786.762224001 -gdb_28908,Cc1c(c(ncn1)C)N,2.41453,1.78173,1.03943,3.8163,82.93,-0.2179,-0.0197,0.1982,1139.0538,0.148764,-398.201788,-398.193128,-398.192183,-398.234633,32.891,-1799.141094044,-1809.70458055,-1819.779865054,-1676.513912773 -gdb_28909,Cc1c(c(ncn1)C)O,2.43382,1.79068,1.04502,3.0025,78.48,-0.2381,-0.0269,0.2112,1118.7492,0.136003,-418.079481,-418.070817,-418.069873,-418.112749,31.844,-1734.663289276,-1744.335713002,-1753.81862901,-1619.039108445 -gdb_28910,c1cc(c(c(c1)O)N)N,2.31,1.83084,1.02489,0.2157,80.77,-0.1837,0.0279,0.2116,1112.4827,0.138491,-418.075838,-418.067599,-418.066655,-418.107896,32.96,-1732.377273989,-1742.31638904,-1751.799305048,-1615.993807268 -gdb_28911,c1cnc(c(c1N)N)O,2.39313,1.85013,1.04728,2.0141,76.54,-0.1972,0.0102,0.2074,1077.6743,0.127705,-434.140682,-434.132813,-434.131869,-434.172525,31.237,-1624.463296241,-1633.745409369,-1642.635329372,-1514.322289052 -gdb_28912,c1nc(c(c(n1)O)N)N,2.46318,1.87542,1.06852,2.2042,72.32,-0.2055,0.0026,0.2082,1044.6897,0.116298,-450.202521,-450.194819,-450.193875,-450.234317,30.06,-1514.663653948,-1523.161380826,-1531.458304824,-1410.870527803 -gdb_28913,c1cc(c(c(c1)O)O)N,2.32955,1.83801,1.03154,2.9653,75.64,-0.203,0.0163,0.2193,1091.2364,0.126039,-437.95452,-437.946465,-437.945521,-437.986853,31.451,-1668.520075622,-1677.686099585,-1686.576019588,-1559.046738009 -gdb_28914,c1c(c(c(cn1)O)O)N,2.35947,1.85488,1.04384,3.8821,71.04,-0.2215,-0.0027,0.2188,1064.7948,0.114566,-454.002562,-453.994592,-453.993648,-454.03527,30.102,-1550.0626916561,-1558.392873631,-1566.689797629,-1447.202043885 -gdb_28915,c1cnc(c(c1N)O)O,2.41814,1.86137,1.0526,1.6105,72.39,-0.2032,0.0096,0.2128,1056.7708,0.114715,-454.019621,-454.011822,-454.010878,-454.051344,30.866,-1560.767367687,-1569.204853701,-1577.501777699,-1457.288623551 -gdb_28916,c1nc(c(c(n1)O)O)N,2.49065,1.88502,1.0735,1.9435,68.25,-0.2112,0.0032,0.2144,1024.1434,0.103221,-470.080473,-470.072794,-470.07185,-470.112192,29.793,-1450.348374011,-1457.971980852,-1465.675908845,-1353.244493806 -gdb_28917,c1cc(c(c(c1)O)N)O,2.30026,1.84537,1.02945,2.8389,75.17,-0.2078,0.0103,0.2182,1090.3183,0.126067,-437.955019,-437.94692,-437.945976,-437.987827,31.185,-1668.833202613,-1677.97161618,-1686.861536183,-1559.657931775 -gdb_28918,c1cnc(c(c1O)N)O,2.38631,1.86273,1.05191,1.6074,70.76,-0.2326,-0.0036,0.229,1055.7929,0.115347,-454.019337,-454.011642,-454.010698,-454.051566,29.414,-1560.5891551311,-1569.091902081,-1577.388826079,-1457.427930549 -gdb_28919,c1nc(c(c(n1)O)N)O,2.48793,1.8798,1.07196,1.4736,68.56,-0.2059,-0.0011,0.2048,1023.706,0.103738,-470.083019,-470.075574,-470.07463,-470.114587,29.081,-1451.946011925,-1459.7164558721,-1467.420383865,-1354.747377861 -gdb_28920,c1cc(c(c(c1)N)N)N,2.30169,1.81748,1.0221,1.2139,84.94,-0.1807,0.0317,0.2124,1134.7313,0.151594,-398.195671,-398.187425,-398.18648,-398.227695,33.402,-1795.302621491,-1806.1258967231,-1816.201181227,-1672.160255331 -gdb_28921,c1cc(c(c(c1)N)O)N,2.30254,1.83659,1.027,1.1791,80.94,-0.1873,0.0249,0.2123,1113.866,0.137714,-418.074662,-418.066048,-418.065104,-418.108075,33.466,-1731.639323405,-1741.3431225811,-1750.826038589,-1616.106131379 -gdb_28922,c1c(c(c(cn1)N)O)N,2.34934,1.84924,1.0408,2.4853,76.16,-0.2012,0.0054,0.2065,1086.381,0.127096,-434.124728,-434.1166,-434.115655,-434.157078,31.378,-1614.452017655,-1623.571605952,-1632.460898446,-1504.629157529 -gdb_28923,c1cnc(c(c1O)N)N,2.38886,1.84824,1.04559,2.0849,76.92,-0.1913,0.0135,0.2048,1078.7543,0.127341,-434.134844,-434.126884,-434.125939,-434.16672,31.558,-1620.799898699,-1630.0249085081,-1638.914201002,-1510.679599307 -gdb_28924,c1cnc(c(c1O)O)N,2.40349,1.86008,1.05205,2.3223,71.85,-0.2143,0.0054,0.2197,1057.1956,0.114776,-454.013143,-454.005339,-454.004394,-454.045118,30.299,-1556.702364385,-1565.136712854,-1573.433009343,-1453.381752517 -gdb_28925,c1cc(c(c(c1)O)O)O,2.31994,1.85298,1.03382,2.1211,71.23,-0.2132,0.0087,0.2219,1069.3451,0.11369,-457.83112,-457.823489,-457.822545,-457.862767,30.331,-1603.3564035171,-1611.899938552,-1620.19686255,-1500.190158863 -gdb_28926,c1c(c(c(cn1)O)O)O,2.34334,1.8773,1.046,4.2765,67.4,-0.2248,-0.0144,0.2103,1042.6395,0.101829,-473.875705,-473.868071,-473.867127,-473.907516,29.413,-1482.729720938,-1490.382193193,-1498.086121186,-1386.043761727 -gdb_28927,c1cnc(c(c1O)O)O,2.42748,1.86862,1.05585,1.3441,67.48,-0.218,0.0004,0.2184,1035.0339,0.102384,-473.897259,-473.889725,-473.88878,-473.928886,29.382,-1496.2550499241,-1503.970273079,-1511.673573563,-1399.453629057 -gdb_28928,c1nc(c(c(n1)O)O)O,2.51258,1.88213,1.07607,1.286,63.97,-0.226,-0.009,0.217,1005.1342,0.09121,-489.95634,-489.949111,-489.948167,-489.987808,27.878,-1384.724737809,-1391.742170956,-1398.853102944,-1294.200916978 -gdb_28929,Cc1cccn1C2CC2,2.87674,1.37135,1.00966,2.0055,87.3,-0.1919,0.0428,0.2348,1222.7781,0.172067,-366.033929,-366.025412,-366.024468,-366.068209,32.711,-1991.016403501,-2003.4479843001,-2014.709888323,-1856.5349497111 -gdb_28930,Cc1cncn1C2CC2,2.86701,1.46645,1.03141,4.1173,81.28,-0.2104,0.0334,0.2437,1168.8044,0.16102,-382.097371,-382.089076,-382.088132,-382.130584,31.214,-1882.222658135,-1893.904365679,-1904.573273697,-1753.449026209 -gdb_28931,Cc1nccn1C2CC2,3.00273,1.35992,1.01833,3.7894,82.51,-0.2106,0.0314,0.2419,1197.1818,0.1608,-382.096804,-382.088484,-382.08754,-382.130506,31.421,-1881.866860532,-1893.532880351,-1904.201788369,-1753.4000805071 -gdb_28932,c1cc(n(c1)C2CC2)N,2.94529,1.4652,1.03602,2.3257,82.48,-0.1698,0.0569,0.2267,1161.3689,0.161105,-382.08196,-382.073541,-382.072596,-382.115137,32.558,-1872.552116936,-1884.156013364,-1894.824293873,-1743.755894686 -gdb_28933,c1cc(n(c1)C2CC2)O,3.01126,1.38006,1.0241,1.1258,79.18,-0.1797,0.0555,0.2352,1169.6914,0.148246,-401.958353,-401.949964,-401.94902,-401.992279,31.927,-1807.258550468,-1817.992719422,-1828.068631435,-1685.669896592 -gdb_28934,c1c(n(cn1)C2CC2)O,3.02047,1.47986,1.0502,3.2756,73.73,-0.1977,0.0419,0.2396,1115.2039,0.137461,-418.019013,-418.011014,-418.01007,-418.052019,30.163,-1696.719075064,-1706.808792275,-1716.291708283,-1580.930486875 -gdb_28935,c1cn(c(n1)O)C2CC2,3.16434,1.36446,1.03228,2.4946,74.46,-0.2009,0.0447,0.2455,1145.4649,0.13767,-418.028249,-418.020373,-418.019429,-418.061513,30.023,-1702.514748188,-1712.6816490061,-1722.164565014,-1586.888057321 -gdb_28936,Cc1cccn1CC#C,2.83017,1.28864,1.02641,1.7129,84.4,-0.1954,0.0293,0.2247,1201.5895,0.147147,-364.812409,-364.803511,-364.802567,-364.846451,33.177,-1852.353229735,-1862.7686241171,-1872.84453613,-1731.0933905751 -gdb_28937,Cc1cccn1CC#N,2.8491,1.29519,1.0261,3.1358,79.57,-0.2099,0.0093,0.2191,1175.8305,0.136817,-380.917861,-380.909327,-380.908383,-380.951805,31.132,-1769.9211374591,-1779.6757648641,-1789.158680872,-1654.977176384 -gdb_28938,Cc1cncn1CC#C,2.91548,1.28506,1.02373,3.7875,79.7,-0.2149,0.0195,0.2344,1180.229,0.136056,-380.872384,-380.863703,-380.862759,-380.906238,31.743,-1741.383910666,-1751.046294248,-1760.529210256,-1626.383473781 -gdb_28939,Cc1cncn1CC#N,2.95519,1.29032,1.02221,3.473,74.98,-0.2297,-0.0011,0.2286,1154.2535,0.125641,-396.976573,-396.968245,-396.967301,-397.010287,29.752,-1658.159274523,-1667.1539885291,-1676.043908532,-1549.448360345 -gdb_28940,Cc1nccn1CC#C,2.90018,1.28605,1.03211,3.4644,79.68,-0.2148,0.0198,0.2347,1179.0104,0.135761,-380.874282,-380.865512,-380.864568,-380.908608,31.925,-1742.574922748,-1752.1814580291,-1761.664374037,-1627.870670111 -gdb_28941,Cc1nccn1CC#N,2.90775,1.28668,1.02618,3.622,75,-0.2301,-0.0007,0.2294,1158.2151,0.125353,-396.97853,-396.970114,-396.96917,-397.012864,29.926,-1659.387309636,-1668.3268028501,-1677.216722853,-1551.065451038 -gdb_28942,C#CCn1cccc1N,3.01523,1.29176,1.0355,1.6564,80.8,-0.179,0.0324,0.2113,1168.3868,0.136336,-380.859046,-380.850317,-380.849373,-380.892805,32.931,-1733.014195624,-1742.6464587741,-1752.129374782,-1617.954145384 -gdb_28943,c1cc(n(c1)CC#N)N,2.95362,1.28685,1.02284,2.8015,76.01,-0.1999,0.0148,0.2147,1155.9807,0.125952,-396.965214,-396.956785,-396.95584,-396.999492,30.836,-1651.031399792,-1659.9627353891,-1668.852027883,-1542.67440069 -gdb_28944,C#CCn1cccc1O,2.89609,1.27639,1.00655,1.0348,76.6,-0.1835,0.036,0.2196,1178.3832,0.123463,-400.736029,-400.727268,-400.726324,-400.770511,32.307,-1668.090859466,-1676.814489584,-1685.704409587,-1560.222062366 -gdb_28945,c1cc(n(c1)CC#N)O,2.91471,1.2887,1.01984,3.6654,71.8,-0.1979,0.0154,0.2133,1144.2069,0.11311,-416.842012,-416.833612,-416.832668,-416.876267,30.255,-1585.9919744691,-1594.052955083,-1602.349879081,-1484.3581067931 -gdb_28946,C#CCn1cncc1O,2.96013,1.28305,1.03014,2.9977,72.09,-0.2027,0.0248,0.2275,1144.4535,0.112361,-416.793984,-416.785477,-416.784532,-416.828204,30.791,-1555.853972217,-1563.847809368,-1572.144105857,-1454.1981417261 -gdb_28947,c1c(n(cn1)CC#N)O,3.01718,1.29068,1.03558,3.5806,67.43,-0.2174,0.004,0.2214,1113.7098,0.10197,-432.898597,-432.890468,-432.889524,-432.932466,28.773,-1472.89539989,-1480.23725519,-1487.941183183,-1377.396687707 -gdb_28948,C#CCn1ccnc1O,3.1287,1.24478,0.97297,2.127,72.11,-0.2057,0.0274,0.2331,1174.399,0.112861,-416.805349,-416.797081,-416.796136,-416.839469,30.412,-1562.985612002,-1571.129423804,-1579.425720293,-1461.267030611 -gdb_28949,c1cn(c(n1)O)CC#N,3.08737,1.26038,0.99636,3.0852,67.36,-0.2208,0.0057,0.2266,1136.5947,0.102463,-432.90993,-432.902039,-432.901095,-432.943586,28.404,-1480.006959387,-1487.4981618291,-1495.202089822,-1384.374587787 -gdb_28950,Cc1cccn1CC=O,3.08503,1.16978,0.92368,1.1101,79.92,-0.2045,-0.0389,0.1655,1261.009,0.146793,-401.993007,-401.984036,-401.983092,-402.027947,32.173,-1829.004247354,-1839.3732060701,-1849.449118083,-1708.051887604 -gdb_28951,Cc1cncn1CC=O,3.16344,1.1631,0.92013,1.6702,75.14,-0.224,-0.0483,0.1756,1241.9755,0.135643,-418.052347,-418.043587,-418.042642,-418.087088,30.78,-1717.63646007,-1727.248642932,-1736.730931431,-1602.936599996 -gdb_28952,Cc1nccn1CC=O,3.15892,1.15481,0.91894,1.969,75.22,-0.2237,-0.0476,0.1761,1247.6528,0.135308,-418.054345,-418.045472,-418.044528,-418.089904,30.982,-1718.890223052,-1728.4314973971,-1737.914413405,-1604.70366534 -gdb_28953,c1cc(n(c1)CC=O)N,3.5161,1.17233,0.93051,1.7926,76.52,-0.1977,-0.0196,0.1781,1220.7139,0.136209,-418.039141,-418.030474,-418.02953,-418.072995,31.795,-1709.349576216,-1719.0201174151,-1728.503033423,-1594.093115659 -gdb_28954,c1cc(n(c1)CC=O)O,3.15438,1.13871,0.8962,2.5752,72.32,-0.1927,-0.0333,0.1594,1251.095,0.123139,-437.917507,-437.90874,-437.907796,-437.952342,31.284,-1645.294085005,-1654.0133225601,-1662.903242563,-1537.39077491 -gdb_28955,c1c(n(cn1)CC=O)O,3.44598,1.15211,0.92436,1.396,67.46,-0.2117,-0.0418,0.17,1200.0686,0.111986,-453.974889,-453.966366,-453.965421,-454.009571,29.809,-1532.697635099,-1540.680804597,-1548.977101086,-1431.075690094 -gdb_28956,c1cn(c(n1)O)CC=O,3.31779,1.12317,0.89491,0.9214,67.58,-0.2146,-0.0426,0.172,1232.2674,0.112504,-453.985965,-453.977687,-453.976743,-454.020266,29.429,-1539.647924783,-1547.784833986,-1556.081757984,-1437.786898849 -gdb_28957,Cc1ccccc1C#C,2.88959,1.48891,0.98857,0.4858,92.93,-0.2279,-0.0278,0.2001,1164.6778,0.136439,-347.601615,-347.593402,-347.592457,-347.634326,31.479,-1869.024888847,-1878.9822016591,-1888.464490158,-1753.923423013 -gdb_28958,Cc1ccccc1C#N,2.88554,1.50335,0.99444,4.2589,85.94,-0.2595,-0.0495,0.21,1136.6121,0.126354,-363.708036,-363.700186,-363.699242,-363.740712,29.228,-1787.2008527921,-1796.4967711181,-1805.386691121,-1678.45479811 -gdb_28959,Cc1cccnc1C#C,2.92967,1.53815,1.01489,2.3527,88.62,-0.2386,-0.0413,0.1973,1126.7854,0.124792,-363.647017,-363.638971,-363.638027,-363.679651,30.333,-1748.9108811211,-1758.0838076831,-1766.973727686,-1640.138471061 -gdb_28960,Cc1cccnc1C#N,2.92881,1.55179,1.02072,5.4715,81.54,-0.2707,-0.0639,0.2068,1099.6449,0.114519,-379.751824,-379.744095,-379.74315,-379.784506,28.225,-1666.07404554,-1674.5567122021,-1682.853008691,-1563.7091298791 -gdb_28961,Cc1ccncc1C#C,2.89679,1.51316,1.00006,2.4113,88.18,-0.241,-0.0406,0.2004,1136.3048,0.124868,-363.649988,-363.641881,-363.640937,-363.682799,30.352,-1750.77521036,-1759.9098588731,-1768.799778876,-1642.113869393 -gdb_28962,Cc1ccncc1C#N,2.89625,1.5266,1.00586,3.9099,81.27,-0.2746,-0.063,0.2116,1108.6914,0.114651,-379.754796,-379.747035,-379.746091,-379.787585,28.186,-1667.939002288,-1676.401588662,-1684.69851266,-1565.64123009 -gdb_28963,Cc1cnccc1C#C,2.96257,1.48857,0.99683,2.1853,87.87,-0.252,-0.0493,0.2027,1138.0253,0.124928,-363.648626,-363.640563,-363.639619,-363.681289,30.293,-1749.920543102,-1759.082802011,-1767.972722014,-1641.166330803 -gdb_28964,Cc1cnccc1C#N,2.95682,1.50234,1.00234,1.832,81.15,-0.2734,-0.0722,0.2012,1110.646,0.114636,-379.752544,-379.744805,-379.743861,-379.785212,28.188,-1666.52585202,-1675.002243592,-1683.29916759,-1564.152151233 -gdb_28965,Cc1cncnc1C#C,2.99368,1.54052,1.02353,2.8049,83.21,-0.2543,-0.0625,0.1918,1100.6524,0.113116,-379.697288,-379.68933,-379.688386,-379.729976,29.3,-1631.852214716,-1640.191181817,-1648.488105815,-1529.491064109 -gdb_28966,Cc1cncnc1C#N,2.9931,1.5531,1.02901,3.5242,76.4,-0.2755,-0.0864,0.1891,1074.178,0.102673,-395.799346,-395.791678,-395.790733,-395.83213,27.308,-1547.290356894,-1554.922121352,-1562.625421836,-1451.366821118 -gdb_28967,Cc1c(cccn1)C#C,2.94871,1.51882,1.00869,1.5203,88.64,-0.2384,-0.0402,0.1982,1130.2028,0.124705,-363.65131,-363.643221,-363.642277,-363.684046,30.446,-1751.604777258,-1760.750720933,-1769.640640936,-1642.896373116 -gdb_28968,Cc1c(cccn1)C#N,2.94247,1.53363,1.01447,3.3452,81.71,-0.2708,-0.0628,0.208,1102.6454,0.114479,-379.756278,-379.748521,-379.747577,-379.789062,28.275,-1668.868970626,-1677.334067036,-1685.630991034,-1566.568060883 -gdb_28969,Cc1c(nccn1)C#C,2.98206,1.56822,1.03428,0.6171,84.97,-0.2496,-0.0595,0.1901,1093.9879,0.112712,-379.693667,-379.685712,-379.684768,-379.72636,29.462,-1629.580004627,-1637.9208542551,-1646.217778253,-1527.221991565 -gdb_28970,Cc1c(nccn1)C#N,2.97806,1.58218,1.03986,3.8079,77.92,-0.272,-0.0828,0.1892,1067.4815,0.102313,-395.79665,-395.788986,-395.788042,-395.829476,27.42,-1545.59859263,-1553.2328671241,-1560.936795117,-1449.701412232 -gdb_28971,Cc1c(cncn1)C#C,2.96276,1.54033,1.0198,2.2352,83.5,-0.2504,-0.0518,0.1986,1102.8906,0.113001,-379.702572,-379.694552,-379.693608,-379.735453,29.445,-1635.167972272,-1643.468033815,-1651.764957813,-1532.927930902 -gdb_28972,Cc1c(cncn1)C#N,2.95865,1.55421,1.02538,1.9265,76.69,-0.2727,-0.0754,0.1973,1075.8713,0.102644,-395.805832,-395.798106,-395.797162,-395.838993,27.342,-1551.360380268,-1558.9557492041,-1566.659677197,-1455.673415385 -gdb_28973,C#Cc1ccccc1N,3.00083,1.49628,0.9992,1.5514,90.87,-0.2003,-0.0207,0.1796,1132.522,0.125796,-363.655309,-363.647451,-363.646507,-363.687217,31.365,-1754.114185749,-1763.405084003,-1772.295004006,-1644.886204155 -gdb_28974,c1ccc(c(c1)C#N)N,2.99988,1.51208,1.00593,4.1713,83.94,-0.2205,-0.0409,0.1796,1103.7303,0.115662,-379.762421,-379.754917,-379.753973,-379.79419,29.205,-1672.7237584131,-1681.3476146,-1689.644538598,-1569.7859270351 -gdb_28975,C#Cc1c(cccn1)N,3.04128,1.5463,1.02588,3.2978,87.11,-0.2099,-0.0364,0.1735,1094.8881,0.114087,-379.700478,-379.692791,-379.691847,-379.73231,30.224,-1633.853968426,-1642.362990466,-1650.659914464,-1530.955670115 -gdb_28976,c1cc(c(nc1)C#N)N,3.04594,1.56156,1.03291,5.6998,80.04,-0.2322,-0.0574,0.1748,1066.7053,0.103772,-395.806096,-395.798723,-395.797779,-395.837809,28.215,-1551.526042644,-1559.342922257,-1567.04685025,-1454.930444729 -gdb_28977,c1cncc(c1N)C#N,3.02609,1.53391,1.01816,4.5604,78.89,-0.2445,-0.0496,0.1949,1074.9234,0.103991,-395.812764,-395.805261,-395.804317,-395.84465,28.28,-1555.710272656,-1563.445576099,-1571.149504092,-1459.223233798 -gdb_28978,C#Cc1ccncc1N,3.0841,1.49503,1.00765,2.9363,86.13,-0.2132,-0.0417,0.1716,1106.0065,0.114198,-379.701425,-379.693707,-379.692763,-379.73331,30.218,-1634.448219449,-1642.93778871,-1651.234712708,-1531.583179115 -gdb_28979,c1cncc(c1C#N)N,3.0815,1.51016,1.01401,2.2892,79.52,-0.2327,-0.0627,0.17,1077.8795,0.103852,-395.806282,-395.798875,-395.797931,-395.838054,28.219,-1551.642759318,-1559.438303625,-1567.142231618,-1455.084184434 -gdb_28980,C#Cc1c(cncn1)N,3.11709,1.54745,1.03484,3.9224,82.02,-0.2247,-0.0565,0.1682,1068.7272,0.102347,-395.749868,-395.742269,-395.741325,-395.781735,29.226,-1516.242466592,-1523.917529171,-1531.621457164,-1419.743505063 -gdb_28981,c1c(c(ncn1)C#N)N,3.12108,1.56175,1.04142,4.279,75.28,-0.2465,-0.0785,0.168,1041.2773,0.091855,-411.853017,-411.845698,-411.844753,-411.884785,27.35,-1432.365221089,-1439.326805935,-1446.437110414,-1342.181510136 -gdb_28982,C#Cc1cccnc1N,3.07936,1.52524,1.02048,1.2789,86.83,-0.2092,-0.0339,0.1754,1097.6746,0.114281,-379.712178,-379.704453,-379.703509,-379.744055,30.298,-1641.195823726,-1649.681000424,-1657.977924422,-1538.32576332 -gdb_28983,c1cc(c(nc1)N)C#N,3.07479,1.54144,1.02696,2.7167,79.93,-0.2313,-0.0546,0.1767,1069.4504,0.103954,-395.818234,-395.810764,-395.80982,-395.850107,28.254,-1559.142746886,-1566.898758126,-1574.602686119,-1462.647550411 -gdb_28984,C#Cc1c(nccn1)N,3.11418,1.5755,1.04663,2.1,83.65,-0.2193,-0.0537,0.1656,1061.5264,0.102209,-395.754496,-395.746884,-395.74594,-395.786361,29.362,-1519.146578244,-1526.813483206,-1534.517411199,-1422.646361697 -gdb_28985,c1cnc(c(n1)C#N)N,3.11452,1.59133,1.05336,3.8719,76.62,-0.2425,-0.0754,0.1671,1033.9538,0.091667,-411.85872,-411.851282,-411.850338,-411.890695,27.468,-1435.943904916,-1442.830816191,-1449.941748179,-1345.890088326 -gdb_28986,C#Cc1cncnc1N,3.10938,1.54512,1.0323,3.394,81.2,-0.2295,-0.0416,0.1878,1069.599,0.102507,-395.767216,-395.759375,-395.758431,-395.799425,29.45,-1527.128492724,-1534.651698125,-1542.355626118,-1430.844139273 -gdb_28987,c1c(c(ncn1)N)C#N,3.10361,1.56068,1.03847,2.6621,74.45,-0.2567,-0.0636,0.1931,1042.0484,0.09231,-411.871681,-411.864207,-411.863263,-411.903769,27.238,-1444.077049065,-1450.941370016,-1458.052302004,-1354.094140992 -gdb_28988,C#Cc1ccccc1O,3.08149,1.49695,1.00751,0.7816,86.01,-0.2204,-0.0302,0.1901,1108.2315,0.113658,-383.534806,-383.527309,-383.526365,-383.566526,29.666,-1690.7684072171,-1699.3972834761,-1707.694207474,-1588.160018064 -gdb_28989,c1ccc(c(c1)C#N)O,3.0595,1.51403,1.01282,3.4122,79.08,-0.2447,-0.0516,0.193,1081.3569,0.103525,-399.639536,-399.632408,-399.631464,-399.671112,27.459,-1607.8832534431,-1615.8545002701,-1623.558428263,-1511.5618769611 -gdb_28990,C#Cc1c(cccn1)O,3.11814,1.54785,1.03438,1.2429,82.12,-0.2306,-0.0463,0.1844,1070.8386,0.101976,-399.579532,-399.572216,-399.571271,-399.611169,28.489,-1570.230203407,-1578.083478542,-1585.786779026,-1473.9471049741 -gdb_28991,c1cc(c(nc1)C#N)O,3.10335,1.56424,1.04002,4.2958,75.05,-0.2579,-0.0684,0.1895,1044.515,0.091679,-415.682652,-415.675675,-415.674731,-415.71416,26.414,-1486.3347601431,-1493.5115805761,-1500.622512564,-1396.3480870161 -gdb_28992,C#Cc1cnccc1O,3.10127,1.5184,1.01933,2.2511,81.02,-0.2429,-0.0405,0.2024,1079.8362,0.102286,-399.584333,-399.577004,-399.57606,-399.616013,28.386,-1573.242874116,-1581.087991634,-1588.791919627,-1476.98675857 -gdb_28993,c1cncc(c1O)C#N,3.07908,1.535,1.02434,2.4988,74.25,-0.2745,-0.0628,0.2116,1053.6067,0.092029,-415.68748,-415.680504,-415.67956,-415.719026,26.261,-1489.364373595,-1496.5418215371,-1503.652753525,-1399.40154581 -gdb_28994,C#Cc1ccncc1O,3.16537,1.49563,1.01571,3.1204,81.18,-0.2356,-0.0517,0.1839,1082.3521,0.102023,-399.579205,-399.571842,-399.570898,-399.610903,28.546,-1570.025007964,-1577.8487901761,-1585.552718169,-1473.78018758 -gdb_28995,C#Cc1c(cncn1)O,3.19403,1.54859,1.04294,2.8473,76.94,-0.2485,-0.0669,0.1816,1045.4086,0.090222,-415.627095,-415.619866,-415.618922,-415.658762,27.505,-1451.47224263,-1458.490930795,-1465.601862783,-1361.5853434341 -gdb_28996,C#Cc1cccnc1O,3.06951,1.53144,1.0217,1.0825,82.26,-0.2276,-0.042,0.1857,1082.1917,0.102327,-399.589997,-399.582677,-399.581733,-399.621692,28.414,-1576.797085092,-1584.647850191,-1592.351778184,-1480.550382181 -gdb_28997,c1cc(c(nc1)O)C#N,3.06218,1.54657,1.02759,4.5808,75.19,-0.2574,-0.0646,0.1928,1054.6604,0.092173,-415.694851,-415.687924,-415.68698,-415.726357,26.182,-1493.9897424341,-1501.1979383171,-1508.308870305,-1404.0018142891 -gdb_28998,C#Cc1c(nccn1)O,3.10521,1.58148,1.04782,1.4647,79.23,-0.2384,-0.0627,0.1756,1046.3452,0.090229,-415.630878,-415.623686,-415.622741,-415.662553,27.461,-1453.846109177,-1460.888015175,-1467.998319654,-1363.964230053 -gdb_28999,c1cnc(c(n1)C#N)O,3.09843,1.59549,1.05318,5.2494,71.97,-0.2695,-0.0866,0.1829,1020.1956,0.079929,-431.733511,-431.726687,-431.725743,-431.765,25.351,-1369.64506903,-1376.0287180871,-1382.54665407,-1286.023847199 -gdb_29000,C#Cc1cncnc1O,3.08545,1.55326,1.03315,1.2709,77.02,-0.2463,-0.0521,0.1942,1054.8165,0.090824,-415.642528,-415.635346,-415.634402,-415.674199,27.255,-1461.156589027,-1468.204770115,-1475.315702103,-1371.272199867 -gdb_29001,c1c(c(ncn1)O)C#N,3.08027,1.56793,1.03904,3.3943,70.11,-0.2831,-0.0758,0.2073,1027.685,0.08058,-431.745658,-431.738851,-431.737907,-431.777151,25.091,-1377.267420853,-1383.6617375631,-1390.179673546,-1293.648709058 -gdb_29002,Cc1ccccc1C=O,2.48768,1.56297,0.96563,3.2543,85.62,-0.2497,-0.0619,0.1878,1177.3012,0.137293,-384.777716,-384.769785,-384.768841,-384.810229,29.878,-1842.8539984931,-1852.9876413341,-1862.470557342,-1727.3722622051 -gdb_29003,Cc1cccnc1C=O,3.01596,1.51378,1.01408,3.4688,81.13,-0.2505,-0.0694,0.1812,1115.8404,0.125512,-400.827487,-400.81976,-400.818816,-400.859788,28.818,-1725.4815775881,-1734.854052012,-1743.743972015,-1616.244183359 -gdb_29004,Cc1ccncc1C=O,2.48949,1.59592,0.97838,4.2635,80.59,-0.2501,-0.0731,0.1771,1148.0823,0.125526,-400.824314,-400.81643,-400.815486,-400.856956,28.907,-1723.4904915311,-1732.7644470421,-1741.654367045,-1614.4670778711 -gdb_29005,Cc1cnccc1C=O,2.55403,1.55742,0.97331,2.1672,80.42,-0.2596,-0.082,0.1776,1151.1571,0.125509,-400.822805,-400.814947,-400.814003,-400.855404,28.881,-1722.5435804501,-1731.8338511951,-1740.723771198,-1613.4931839031 -gdb_29006,Cc1cncnc1C=O,3.0854,1.51758,1.02356,1.2562,75.6,-0.2583,-0.0903,0.168,1088.9101,0.11375,-416.875665,-416.868015,-416.86707,-416.907993,27.883,-1607.109534846,-1615.6411472101,-1623.937443699,-1504.266457327 -gdb_29007,Cc1c(cccn1)C=O,2.57159,1.57792,0.98385,1.4456,80.99,-0.2544,-0.0728,0.1816,1143.1828,0.125376,-400.827328,-400.81945,-400.818505,-400.859979,28.968,-1725.3818036571,-1734.6595242221,-1743.548816716,-1616.364037578 -gdb_29008,Cc1c(nccn1)C=O,3.05307,1.55102,1.03496,2.3554,77.19,-0.2531,-0.0837,0.1694,1082.0483,0.113361,-416.87287,-416.865212,-416.864267,-416.905235,28.015,-1605.355647191,-1613.882239483,-1622.178535972,-1502.535787505 -gdb_29009,Cc1c(cncn1)C=O,2.58041,1.60687,0.99635,2.4462,75.64,-0.2621,-0.0842,0.1779,1115.0254,0.113487,-416.876753,-416.868866,-416.867921,-416.909666,28.104,-1607.792264638,-1616.1751573691,-1624.471453858,-1505.316279884 -gdb_29010,c1ccc(c(c1)C=O)N,2.56375,1.56552,0.97285,4.0815,83.9,-0.2178,-0.0551,0.1627,1146.4962,0.126287,-400.830358,-400.822575,-400.82163,-400.862558,29.941,-1727.283155927,-1736.620489847,-1745.509782341,-1617.982383289 -gdb_29011,c1cc(c(nc1)C=O)N,3.16647,1.53429,1.03356,3.7243,80.62,-0.219,-0.0631,0.1559,1076.6214,0.114557,-416.88921,-416.88159,-416.880645,-416.921572,28.695,-1615.609144251,-1624.1595818851,-1632.455878374,-1512.7874020381 -gdb_29012,c1cncc(c1C=O)N,2.6353,1.55969,0.98064,3.4646,79.19,-0.2293,-0.0747,0.1546,1120.4952,0.114465,-416.874831,-416.867139,-416.866195,-416.907064,28.946,-1606.58619234,-1615.091449326,-1623.388373324,-1503.683501466 -gdb_29013,c1c(c(ncn1)C=O)N,3.24966,1.53768,1.04378,2.5048,75.59,-0.2326,-0.0828,0.1498,1049.5006,0.102632,-432.936438,-432.928817,-432.927872,-432.969361,27.832,-1496.640967959,-1504.301597831,-1512.004898315,-1400.548632262 -gdb_29014,c1cc(c(nc1)N)C=O,2.67132,1.57494,0.99152,2.2927,79.65,-0.2296,-0.0657,0.1639,1112.4268,0.114731,-416.887501,-416.879871,-416.878927,-416.919679,28.82,-1614.53673137,-1623.080893914,-1631.377817912,-1511.599527501 -gdb_29015,c1cnc(c(n1)C=O)N,3.21416,1.57544,1.05723,1.8905,76.79,-0.2331,-0.0786,0.1546,1041.5371,0.10316,-432.942263,-432.935039,-432.934095,-432.973887,27.434,-1500.296207884,-1508.205958829,-1515.909886822,-1403.388737996 -gdb_29016,c1c(c(ncn1)N)C=O,2.68758,1.60243,1.00406,4.0696,73.96,-0.2535,-0.0736,0.1799,1083.9901,0.102761,-432.940591,-432.932812,-432.931868,-432.973145,28.126,-1499.247012836,-1506.808496286,-1514.512424279,-1402.923126318 -gdb_29017,c1ccc(c(c1)C=O)O,2.61247,1.5661,0.97914,4.5999,78.61,-0.2383,-0.0573,0.181,1123.8135,0.114062,-420.709251,-420.701805,-420.700861,-420.741177,28.46,-1663.5583619591,-1672.2186136681,-1680.515537666,-1560.8232159881 -gdb_29018,c1cc(c(nc1)C=O)O,3.11058,1.52749,1.02443,4.9922,75.09,-0.2432,-0.0664,0.1768,1071.0689,0.102143,-436.751875,-436.744595,-436.74365,-436.783769,27.373,-1541.701134231,-1549.576372181,-1557.279672665,-1445.3232819391 -gdb_29019,c1cncc(c1O)C=O,2.61795,1.5978,0.99222,5.244,73.54,-0.2486,-0.0676,0.181,1094.5773,0.102557,-436.757006,-436.749696,-436.748752,-436.788939,27.288,-1544.92088291,-1552.77729559,-1560.481223583,-1448.5675034691 -gdb_29020,c1cncc(c1C=O)O,2.68486,1.56022,0.98678,2.9446,73.77,-0.2517,-0.0782,0.1734,1098.1353,0.102298,-436.75292,-436.745592,-436.744648,-436.784864,27.389,-1542.3568811361,-1550.201998654,-1557.905926647,-1446.010404294 -gdb_29021,c1cc(c(nc1)O)C=O,3.30883,1.53661,1.04931,4.0617,74.79,-0.2511,-0.0809,0.1703,1047.4664,0.103358,-436.775147,-436.768409,-436.767465,-436.806317,25.939,-1556.304523679,-1564.519871507,-1572.2237995,-1459.472354871 -gdb_29022,c1cnc(c(n1)C=O)O,3.16031,1.56882,1.04839,3.6619,71.21,-0.2529,-0.0838,0.1691,1035.7957,0.090708,-452.808897,-452.80186,-452.800916,-452.840704,25.991,-1428.878781085,-1436.017323469,-1443.128255457,-1338.823709477 -gdb_29023,c1c(c(ncn1)O)C=O,2.73427,1.6047,1.01123,3.0983,68.8,-0.2624,-0.0814,0.1809,1061.8265,0.091272,-452.820433,-452.813346,-452.812402,-452.852297,25.892,-1436.117724909,-1443.224891843,-1450.335823831,-1346.098421314 -gdb_29024,Cc1cccccc1=O,2.6534,1.61729,1.01096,3.7467,89.88,-0.229,-0.0734,0.1557,1141.975,0.137852,-384.747163,-384.739387,-384.738443,-384.779611,29.724,-1823.6817160161,-1833.9126227521,-1843.39553876,-1708.1591916431 -gdb_29025,Cc1ccccnc1=O,2.59462,1.70331,1.15239,4.4051,82.6,-0.2461,-0.0752,0.1709,1059.2033,0.125231,-400.795896,-400.788083,-400.787139,-400.82827,29.221,-1705.6579407691,-1714.976449419,-1723.866369422,-1596.4663546971 -gdb_29026,Cc1cccncc1=O,2.697,1.64405,1.02776,3.7068,85.85,-0.2397,-0.0857,0.1541,1110.3322,0.125292,-400.78824,-400.780336,-400.779392,-400.822093,29.123,-1700.853731865,-1710.115137196,-1719.005057199,-1592.5902316041 -gdb_29027,Cc1ccnccc1=O,2.74673,1.61291,1.02246,2.3782,84.43,-0.2497,-0.0908,0.1589,1112.7267,0.125595,-400.790857,-400.783056,-400.782112,-400.823653,28.979,-1702.4959229181,-1711.821961676,-1720.711881679,-1593.569145644 -gdb_29028,CC1=CC=NC=NC1=N,2.65161,1.71243,1.16541,2.4762,82.07,-0.2437,-0.0798,0.1639,1046.2029,0.12583,-396.950562,-396.942763,-396.941819,-396.982928,29.154,-1641.837137924,-1651.1638041911,-1660.053724194,-1532.2803416141 -gdb_29029,Cc1ccncnc1=O,2.6814,1.70908,1.18298,4.1699,76.7,-0.2524,-0.087,0.1654,1023.748,0.11339,-416.84578,-416.838067,-416.837123,-416.878067,28.334,-1588.356428381,-1596.8485076781,-1605.1454316761,-1485.487622993 -gdb_29030,Cc1cncccc1=O,2.6738,1.65875,1.03007,1.9753,85,-0.2493,-0.0919,0.1574,1107.1472,0.125497,-400.789261,-400.781451,-400.780507,-400.822047,29.049,-1701.494418554,-1710.8148097311,-1719.704729734,-1592.56136619 -gdb_29031,CC1=CN=CC=NC1=N,2.58234,1.75373,1.16212,1.7642,83.97,-0.2357,-0.0871,0.1485,1047.12,0.125461,-396.94101,-396.933188,-396.932244,-396.973416,29.302,-1635.843171956,-1645.155405516,-1654.045325519,-1526.311476006 -gdb_29032,Cc1cnccnc1=O,2.61514,1.75104,1.17942,2.8892,78.52,-0.2511,-0.0925,0.1586,1024.2842,0.113012,-416.836577,-416.828837,-416.827893,-416.868903,28.488,-1582.581463054,-1591.0565996081,-1599.353523606,-1479.737130517 -gdb_29033,CC1=CN=CN=CC1=N,2.66387,1.7058,1.10415,1.0451,85.19,-0.2379,-0.0795,0.1584,1068.2085,0.125663,-396.941192,-396.933353,-396.932409,-396.973651,29.241,-1635.957378594,-1645.2589445011,-1654.148864504,-1526.458940621 -gdb_29034,Cc1cncncc1=O,2.70376,1.70211,1.0876,1.5743,80.18,-0.2501,-0.0912,0.1589,1056.9507,0.113126,-416.835115,-416.827307,-416.826363,-416.867648,28.51,-1581.664044896,-1590.0965108381,-1598.393434836,-1478.949606722 -gdb_29035,Cc1c(=O)ccccn1,2.63781,1.68992,1.05975,3.0126,85.82,-0.231,-0.0788,0.1522,1094.3113,0.125019,-400.790751,-400.782865,-400.781921,-400.823737,29.358,-1702.429406964,-1711.7021074571,-1720.59202746,-1593.6218564 -gdb_29036,CC1=NC=CC=NC1=N,2.50598,1.78609,1.24766,2.0952,82.75,-0.2389,-0.0699,0.169,1020.8957,0.125482,-396.952044,-396.94421,-396.943266,-396.984372,29.348,-1642.767106262,-1652.0718097141,-1660.961729717,-1533.18646461 -gdb_29037,Cc1c(=O)ncccn1,2.53417,1.78095,1.25318,3.2312,77.78,-0.2425,-0.0772,0.1653,1003.1366,0.112999,-416.846352,-416.838576,-416.837631,-416.878727,28.556,-1588.7153635291,-1597.167909759,-1605.464206248,-1485.9017789331 -gdb_29038,CC1=NC=CN=CC1=N,2.59127,1.72943,1.15219,0.6717,85.23,-0.2339,-0.0689,0.1649,1053.61,0.125158,-396.939205,-396.931298,-396.930354,-396.971853,29.463,-1634.710518211,-1643.9694135061,-1652.859333509,-1525.330679439 -gdb_29039,Cc1c(=O)cnccn1,2.66509,1.72103,1.09487,1.7353,81.5,-0.2459,-0.0878,0.158,1056.6582,0.112653,-416.83065,-416.822781,-416.821836,-416.863583,28.681,-1578.862217211,-1587.2564051041,-1595.552701593,-1476.398782637 -gdb_29040,CC1=NC=NC=CC1=N,2.63178,1.7019,1.15821,1.598,83.64,-0.2413,-0.0687,0.1726,1051.1038,0.12555,-396.946871,-396.939017,-396.938073,-396.979327,29.362,-1639.521002205,-1648.813155477,-1657.70307548,-1530.020681705 -gdb_29041,CC1=NC=NC=CC1=O,2.68271,1.69887,1.12843,1.4203,79.28,-0.2451,-0.0837,0.1613,1043.1451,0.112994,-416.840237,-416.83242,-416.831476,-416.872814,28.608,-1584.878145994,-1593.304964355,-1601.601888353,-1482.191318216 -gdb_29042,CC1=NC=NC=NC1=N,2.58348,1.79938,1.28504,1.2172,76.54,-0.2488,-0.0786,0.1702,984.8087,0.113935,-413.007219,-412.999505,-412.998561,-413.039476,28.348,-1528.785743993,-1537.276568272,-1545.57349227,-1425.537923169 -gdb_29043,Cc1c(=O)ncncn1,2.6045,1.79466,1.29322,2.8741,71.64,-0.2493,-0.0871,0.1622,966.899,0.101445,-432.900804,-432.893151,-432.892207,-432.933102,27.554,-1474.280312253,-1481.920861837,-1489.62478983,-1377.795783431 -gdb_29044,c1ccc(c(=O)cc1)N,2.72466,1.65117,1.02812,3.2391,90.23,-0.2002,-0.0514,0.1487,1099.928,0.127102,-400.813578,-400.806058,-400.805114,-400.845446,29.41,-1716.753554907,-1726.2559236941,-1735.145843697,-1607.244449281 -gdb_29045,c1ccnc(=O)c(c1)N,2.73987,1.72588,1.05888,5.1374,85.5,-0.2164,-0.0697,0.1467,1059.7391,0.114871,-416.859524,-416.852092,-416.851148,-416.892109,28.472,-1596.9809120771,-1605.6493214031,-1613.946245401,-1494.299104371 -gdb_29046,c1cc(c(=O)cnc1)N,2.76783,1.68386,1.04694,4.5552,86.64,-0.2107,-0.067,0.1437,1066.8812,0.114761,-416.853977,-416.846483,-416.845538,-416.88595,28.722,-1593.500119654,-1602.129623422,-1610.425919911,-1490.43427644 -gdb_29047,c1cnccc(=O)c1N,2.82643,1.64818,1.04109,3.4493,83.96,-0.2253,-0.0649,0.1603,1069.6611,0.115395,-416.861144,-416.853821,-416.852876,-416.892928,28.27,-1597.997476657,-1606.734284464,-1615.030580953,-1494.813034242 -gdb_29048,NC1=CC=NC=NC1=N,2.80808,1.72485,1.07991,3.8545,84.17,-0.2251,-0.0709,0.1542,1044.6346,0.11578,-413.01795,-413.010515,-413.009571,-413.050666,28.282,-1535.519543072,-1544.185442362,-1552.48236636,-1432.559748879 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-gdb_29093,Cc1coc(=O)c(=O)[nH]1,3.07852,1.44786,0.99082,6.6633,68.35,-0.2325,-0.056,0.1764,1116.5634,0.101012,-473.893008,-473.885164,-473.88422,-473.925595,28.903,-1493.5875091651,-1501.10820453,-1508.8121325231,-1397.388496938 -gdb_29094,Cc1coc(=O)c(=O)o1,3.10668,1.49016,1.01344,5.563,63.69,-0.255,-0.077,0.178,1084.2615,0.087975,-493.758497,-493.750757,-493.749813,-493.79122,27.903,-1421.4515845611,-1428.1489881181,-1435.2599201061,-1332.075477691 -gdb_29095,NC1=CNC(=N)C(=N)O1,3.11986,1.46151,1.00059,3.7639,74.61,-0.2039,-0.0314,0.1724,1113.6455,0.114617,-450.146174,-450.138102,-450.137158,-450.178965,30.472,-1479.305404325,-1487.570952873,-1495.867876871,-1376.136649635 -gdb_29096,NC1=CNC(=N)C(=O)N1,3.1259,1.43177,0.98514,6.0924,74.68,-0.1872,-0.0243,0.1628,1122.8816,0.115541,-450.178368,-450.170401,-450.169457,-450.210727,30.559,-1499.507429071,-1507.8388660641,-1516.135790062,-1396.067590493 -gdb_29097,NC1=CNC(=N)C(=O)O1,3.14702,1.46615,1.00555,3.9589,69.91,-0.2147,-0.0467,0.168,1093.5455,0.10241,-470.046818,-470.038914,-470.03797,-470.079442,29.481,-1429.229558616,-1436.711975932,-1444.415903925,-1332.693574056 -gdb_29098,NC1=CNC(=O)C(=N)N1,3.15055,1.42742,0.98491,6.0652,74.5,-0.1895,-0.0227,0.1668,1120.9573,0.115607,-450.179955,-450.172025,-450.17108,-450.212216,30.581,-1500.503285854,-1508.85794068,-1517.154237169,-1397.001951394 -gdb_29099,NC1=CNC(=O)C(=N)O1,3.10994,1.47355,1.00183,6.5641,70.74,-0.1984,-0.0363,0.1621,1093.0154,0.101986,-470.040158,-470.032188,-470.031243,-470.072867,29.876,-1425.0503486761,-1432.491350398,-1440.194650882,-1328.567702381 -gdb_29100,c1c([nH]c(=O)c(=O)[nH]1)N,3.0985,1.43311,0.98257,7.5568,69.82,-0.2011,-0.0327,0.1685,1107.3825,0.103076,-470.073452,-470.065648,-470.064704,-470.105712,29.647,-1445.942633322,-1453.487801538,-1461.191729531,-1349.178235486 -gdb_29101,c1c(oc(=O)c(=O)[nH]1)N,3.13206,1.47765,1.00559,7.0343,66.19,-0.2071,-0.0522,0.1548,1074.0773,0.08976,-489.940922,-489.933106,-489.932162,-489.973427,29,-1375.049804047,-1381.698889411,-1388.809821399,-1285.176710049 -gdb_29102,NC1=COC(=N)C(=N)N1,3.11281,1.46108,0.99716,4.8222,74.32,-0.1978,-0.03,0.1678,1114.952,0.114787,-450.143513,-450.13553,-450.134586,-450.176039,30.547,-1477.635602876,-1485.956999725,-1494.253923723,-1374.300558301 -gdb_29103,NC1=COC(=N)C(=N)O1,3.07864,1.4967,1.01255,4.167,69.68,-0.2309,-0.0456,0.1853,1090.5686,0.10119,-470.005144,-469.997083,-469.996138,-470.03888,29.394,-1403.07874855,-1410.462646953,-1418.165947437,-1307.240553998 -gdb_29104,NC1=COC(=N)C(=O)N1,3.0752,1.46678,0.9961,6.3982,69.85,-0.2088,-0.0396,0.1692,1100.0693,0.102215,-470.036959,-470.029101,-470.028156,-470.069504,29.616,-1423.0429473851,-1430.5542301151,-1438.2575305991,-1326.457389614 -gdb_29105,NC1=COC(=N)C(=O)O1,3.10356,1.50082,1.01712,4.3723,64.83,-0.2425,-0.0613,0.1812,1071.0026,0.089041,-489.905687,-489.897797,-489.896853,-489.938947,28.473,-1352.939524432,-1359.5421741301,-1366.6531061181,-1263.540199729 -gdb_29106,NC1=COC(=O)C(=N)N1,3.15426,1.45866,1.00013,5.5816,69.5,-0.2088,-0.0448,0.164,1094.5369,0.102601,-470.044204,-470.036406,-470.035462,-470.076513,29.555,-1427.58925009,-1435.1381833601,-1442.842111353,-1330.855600195 -gdb_29107,NC1=COC(=O)C(=N)O1,3.11995,1.49207,1.01485,5.3747,64.58,-0.2434,-0.0615,0.1819,1071.1211,0.088948,-489.905277,-489.89733,-489.896385,-489.939009,28.508,-1352.6822457421,-1359.249127427,-1366.359431906,-1263.579105287 -gdb_29108,c1c([nH]c(=O)c(=O)o1)N,3.10496,1.46463,0.998,7.2195,64.82,-0.222,-0.0544,0.1675,1080.7766,0.090065,-489.937352,-489.929675,-489.928731,-489.969667,28.656,-1372.809596917,-1379.545906032,-1386.6568380201,-1282.817276209 -gdb_29109,c1c(oc(=O)c(=O)o1)N,3.1323,1.49716,1.01851,5.031,59.73,-0.258,-0.0777,0.1803,1052.6111,0.0767,-509.80398,-509.796156,-509.795212,-509.837592,27.648,-1301.3884050641,-1307.143917612,-1313.661853595,-1218.947527662 -gdb_29110,OC1=CNC(=N)C(=N)O1,3.13111,1.477,1.00482,3.5061,70.49,-0.1952,-0.0359,0.1594,1085.593,0.101726,-470.022869,-470.014881,-470.013937,-470.055575,29.886,-1414.201345575,-1421.6310521351,-1429.334980128,-1317.716816753 -gdb_29111,OC1=CNC(=N)C(=O)N1,3.13732,1.44178,0.98782,5.859,69.8,-0.1886,-0.028,0.1605,1096.4273,0.1026,-470.055497,-470.04757,-470.046626,-470.087892,29.984,-1434.675709227,-1442.1436938361,-1449.847621829,-1337.996025106 -gdb_29112,OC1=CNC(=O)C(=N)N1,3.16316,1.43533,0.98732,5.9445,69.61,-0.194,-0.0253,0.1686,1095.2685,0.102794,-470.057643,-470.049805,-470.048861,-470.089885,29.847,-1436.022343541,-1443.546176451,-1451.250104444,-1339.246650543 -gdb_29113,OC1=CNC(=O)C(=N)O1,3.11887,1.47809,1.00295,4.6787,65.8,-0.2077,-0.0441,0.1636,1069.0523,0.089018,-489.918718,-489.910651,-489.909707,-489.952254,29.057,-1361.1165942111,-1367.608174816,-1374.719106804,-1271.890461992 -gdb_29114,c1c(oc(=O)c(=O)[nH]1)O,3.14131,1.48117,1.00656,4.9426,61.29,-0.2185,-0.0611,0.1574,1050.5626,0.077011,-509.819449,-509.811707,-509.810763,-509.852106,28.03,-1311.0953417851,-1316.902310071,-1323.4202460541,-1228.055193288 -gdb_29115,OC1=COC(=N)C(=N)N1,3.12422,1.46981,0.99956,4.6271,69.63,-0.202,-0.033,0.169,1089.4212,0.101922,-470.020881,-470.012968,-470.012024,-470.053446,29.844,-1412.953857683,-1420.430627418,-1428.134555411,-1316.380850092 -gdb_29116,OC1=COC(=N)C(=N)O1,3.08803,1.5154,1.01866,3.6805,65.58,-0.2207,-0.0503,0.1704,1061.447,0.088534,-489.882473,-489.874612,-489.873667,-489.915653,28.652,-1338.3725305061,-1344.993377965,-1352.103682444,-1248.9230050831 -gdb_29117,OC1=COC(=N)C(=O)O1,3.11605,1.52024,1.02213,3.6403,61.01,-0.2282,-0.0678,0.1603,1042.2881,0.076225,-509.783306,-509.775489,-509.774545,-509.816504,27.828,-1288.4152839981,-1294.175189109,-1300.693125092,-1205.7146178701 -gdb_29118,OC1=COC(=O)C(=N)O1,3.12992,1.51092,1.02017,5.0383,60.73,-0.2329,-0.0658,0.1671,1042.2863,0.076367,-509.782632,-509.774929,-509.773985,-509.815476,27.734,-1287.9923429321,-1293.823784069,-1300.341720052,-1205.0695386181 -gdb_29119,c1c(oc(=O)c(=O)o1)O,3.14499,1.51688,1.02339,4.4408,56.22,-0.2423,-0.0838,0.1585,1023.8579,0.063928,-529.681658,-529.673911,-529.672967,-529.715265,26.956,-1236.9011876611,-1241.816465658,-1247.741405636,-1161.1947368471 -gdb_29120,Cc1cc(c[nH]c1=O)N,3.02219,1.35925,0.94428,4.5846,81.78,-0.1863,-0.0275,0.1588,1203.896,0.1377,-418.08287,-418.074412,-418.073468,-418.115642,32.221,-1736.7899172771,-1746.591607857,-1756.074523865,-1620.854491982 -gdb_29121,CC1=CC(N)=COC1=N,2.99726,1.38698,0.9552,3.8068,83.02,-0.1892,-0.0357,0.1534,1198.4759,0.136855,-418.042463,-418.034034,-418.033089,-418.075184,32.306,-1711.434161114,-1721.2540494551,-1730.7363379541,-1595.46673286 -gdb_29122,Cc1cc(coc1=O)N,3.03491,1.38482,0.95793,5.0863,77.43,-0.2051,-0.0474,0.1578,1178.0301,0.124591,-437.94661,-437.938286,-437.937341,-437.979331,31.348,-1663.5564794321,-1672.5537034741,-1681.4429959681,-1554.326615311 -gdb_29123,Cc1cc(c[nH]c1=O)O,3.03222,1.36327,0.94587,4.0578,77.02,-0.1968,-0.0324,0.1644,1178.5043,0.125093,-437.960432,-437.952229,-437.951285,-437.99297,31.227,-1672.2299088301,-1681.303061461,-1690.192981464,-1562.885210562 -gdb_29124,CC1=CC(O)=COC1=N,3.00679,1.39139,0.95676,3.0549,78.33,-0.1982,-0.0405,0.1577,1173.2123,0.124278,-437.919721,-437.911546,-437.910601,-437.952231,31.29,-1646.6833899311,-1655.774112814,-1664.663405308,-1537.321121411 -gdb_29125,Cc1cc(coc1=O)O,3.04305,1.38948,0.95951,3.9928,72.88,-0.2167,-0.0526,0.1641,1152.8434,0.111997,-457.823802,-457.815735,-457.814791,-457.856307,30.314,-1598.7642926551,-1607.034233766,-1615.3311577641,-1496.136450723 -gdb_29126,CC1=CNC(=N)C(O)=N1,3.07783,1.43122,0.98287,2.4755,79.56,-0.1916,-0.0324,0.1592,1156.8689,0.126327,-434.121027,-434.113068,-434.112124,-434.153366,30.677,-1612.1296068461,-1621.355244164,-1630.245164167,-1502.299844121 -gdb_29127,Cc1cc(c(=O)[nH]c1)C,2.99496,1.34461,0.93869,3.8176,84.92,-0.2048,-0.0284,0.1764,1241.7316,0.14867,-402.038918,-402.030301,-402.029357,-402.072054,32.286,-1857.813813053,-1868.4049099551,-1878.480821968,-1735.729427067 -gdb_29128,Cc1c[nH]c(=O)c(n1)C,2.99068,1.41457,0.97179,3.3757,81.49,-0.2172,-0.0485,0.1686,1192.8906,0.13652,-418.086009,-418.077537,-418.076593,-418.119019,31.546,-1738.759668028,-1748.5525734821,-1758.03548949,-1622.973589875 -gdb_29129,Cc1cc(c(=O)[nH]c1)N,3.13254,1.35166,0.9505,2.9742,82.94,-0.1835,-0.0147,0.1688,1202.94,0.138127,-418.092571,-418.084328,-418.083384,-418.125016,32.046,-1742.8773820861,-1752.8139871011,-1762.296903109,-1626.736761348 -gdb_29130,Cc1c[nH]c(=O)c(n1)N,3.14618,1.42271,0.98584,1.6968,78.69,-0.1947,-0.0267,0.1681,1152.9201,0.12603,-434.149884,-434.141604,-434.14066,-434.182412,31.513,-1630.237634059,-1639.261840988,-1648.151760991,-1520.526470535 -gdb_29131,CC1=COC(=N)C(C)=C1,2.97549,1.36988,0.94896,3.1026,86.39,-0.2042,-0.0372,0.167,1236.4372,0.147756,-401.998648,-401.990044,-401.9891,-402.031694,32.466,-1832.5440256231,-1843.143280142,-1853.219192155,-1710.403163827 -gdb_29132,CC1=COC(=N)C(C)=N1,2.96536,1.44275,0.98225,2.1302,82.5,-0.2199,-0.0573,0.1626,1187.8696,0.13562,-418.04693,-418.038443,-418.037498,-418.079973,31.702,-1714.237243817,-1724.020736636,-1733.5030251351,-1598.471873461 -gdb_29133,CC1=COC(=N)C(N)=C1,3.10963,1.37828,0.96139,2.3998,84.47,-0.1838,-0.0231,0.1606,1197.2407,0.137075,-418.052658,-418.044349,-418.043405,-418.085158,32.332,-1717.831615369,-1727.72680479,-1737.209720798,-1601.725507626 -gdb_29134,CC1=COC(=N)C(N)=N1,3.11832,1.45247,0.99711,0.5047,79.65,-0.1985,-0.0354,0.1631,1147.407,0.124957,-434.112037,-434.103577,-434.102633,-434.144996,31.73,-1606.488300936,-1615.399556245,-1624.289476248,-1497.047593791 -gdb_29135,CC1=COC(=N)C(O)=C1,3.18087,1.37934,0.9679,2.54,79.17,-0.201,-0.0339,0.1671,1172.4934,0.125113,-437.93372,-437.925849,-437.924905,-437.965923,30.4,-1655.467888422,-1664.749374041,-1673.6392940441,-1545.912974639 -gdb_29136,CC1=COC(=N)C(O)=N1,3.06169,1.46318,0.99614,2.8393,75.1,-0.2152,-0.0495,0.1658,1131.6601,0.113085,-453.982118,-453.974275,-453.973331,-454.014543,29.673,-1537.2338976601,-1545.643773278,-1553.940697276,-1434.1956648421 -gdb_29137,Cc1cc(c(=O)oc1)C,3.01036,1.36791,0.95155,4.4475,80.58,-0.2247,-0.0489,0.1758,1216.1297,0.135499,-421.90266,-421.894149,-421.893205,-421.93574,31.511,-1784.5816302261,-1794.350690338,-1803.8336063461,-1669.199667869 -gdb_29138,Cc1coc(=O)c(n1)C,2.99895,1.44056,0.98491,2.9514,77.03,-0.2393,-0.0708,0.1685,1167.8762,0.12335,-437.948657,-437.940283,-437.939339,-437.981666,30.759,-1664.8409903551,-1673.806838947,-1682.69675895,-1555.791848826 -gdb_29139,Cc1cc(c(=O)oc1)N,3.14586,1.37751,0.96442,4.1007,78.73,-0.199,-0.0358,0.1632,1176.604,0.124917,-437.955562,-437.947396,-437.946451,-437.987999,31.292,-1669.1739400001,-1678.270310464,-1687.1596029581,-1559.765863323 -gdb_29140,Cc1coc(=O)c(n1)N,3.15449,1.45101,1.00003,2.2749,74.24,-0.2125,-0.0491,0.1634,1127.1399,0.112492,-454.012946,-454.004406,-454.003462,-454.047418,30.841,-1556.5787451121,-1564.5512469571,-1572.8481709551,-1454.8250232171 -gdb_29141,Cc1cc(c(=O)oc1)O,3.20255,1.38052,0.97048,3.5556,73.43,-0.2188,-0.048,0.1707,1152.5131,0.112988,-457.835069,-457.827336,-457.826392,-457.867226,29.369,-1605.8344365581,-1614.313965675,-1622.610889673,-1502.988221494 -gdb_29142,Cc1coc(=O)c(n1)O,3.21093,1.4522,1.00618,2.4392,69.06,-0.2374,-0.0679,0.1695,1105.1676,0.101265,-473.887114,-473.879569,-473.878625,-473.919151,28.355,-1489.8889711191,-1497.597291675,-1505.301219668,-1393.344828942 -gdb_29143,Cc1c(=O)[nH]cc(n1)N,3.0178,1.43564,0.97974,3.9619,78.97,-0.1919,-0.0481,0.1439,1153.755,0.125587,-434.134614,-434.126292,-434.125348,-434.167326,31.469,-1620.655571629,-1629.65342318,-1638.543343183,-1511.059869761 -gdb_29144,CC1=NC(N)=COC1=N,2.98802,1.46677,0.99089,2.7846,79.68,-0.1952,-0.0564,0.1388,1148.5748,0.124678,-434.09474,-434.086383,-434.085439,-434.127539,31.635,-1595.634277763,-1604.610166499,-1613.500086502,-1486.093169178 -gdb_29145,Cc1c(=O)occ(n1)N,3.02414,1.46429,0.99363,3.8716,74.5,-0.21,-0.0694,0.1406,1128.4834,0.112406,-453.996881,-453.988657,-453.987712,-454.029611,30.68,-1546.497813027,-1554.668607716,-1562.964904205,-1443.650970454 -gdb_29146,CC1=NC(O)=CNC1=N,3.01714,1.43747,0.9794,2.1544,79.97,-0.1861,-0.0464,0.1397,1149.5694,0.125284,-434.108637,-434.100511,-434.099567,-434.141043,31.386,-1604.354770336,-1613.475613651,-1622.365533654,-1494.567050714 -gdb_29147,Cc1c(=O)[nH]cc(n1)O,3.03004,1.4418,0.98279,2.15,74.39,-0.2048,-0.0567,0.1481,1127.844,0.113395,-454.01649,-454.008568,-454.007624,-454.048853,30.03,-1558.802637008,-1567.162939415,-1575.459863413,-1455.725498632 -gdb_29148,CC1=NC(O)=COC1=N,3.01047,1.46585,0.99179,2.7853,74.8,-0.2106,-0.0625,0.1481,1125.941,0.112252,-453.96969,-453.961649,-453.960705,-454.002231,30.366,-1529.4352158081,-1537.720844644,-1546.0177686421,-1426.469774034 -gdb_29149,Cc1c(=O)occ(n1)O,3.04518,1.46388,0.99463,2.9105,69.68,-0.2281,-0.076,0.1521,1105.854,0.099991,-473.871549,-473.863643,-473.862699,-473.904024,29.385,-1480.1217935341,-1487.603583341,-1495.3075113341,-1383.852500299 -gdb_29150,NC1=CC([O-])=CNC1=[NH2+],3.08566,1.36607,0.9523,7.8115,81.36,-0.1774,-0.0392,0.1382,1167.2683,0.126601,-434.095372,-434.087211,-434.086267,-434.127688,31.894,-1596.030863451,-1605.129743951,-1614.019663954,-1486.186668019 -gdb_29151,c1c(c[nH]c(=O)c1N)O,3.17724,1.37052,0.95813,2.9274,74.81,-0.1801,-0.017,0.1631,1139.5314,0.114598,-454.015211,-454.007381,-454.006437,-454.047058,31.009,-1558.0000529971,-1566.418086232,-1574.71501023,-1454.599119977 -gdb_29152,NC1=CC(O)=COC1=N,3.14695,1.39965,0.96941,1.9632,76.21,-0.1814,-0.0254,0.156,1134.1415,0.113574,-453.974753,-453.966847,-453.965903,-454.006743,31.218,-1532.6122938751,-1540.982636426,-1549.2795604241,-1429.301094642 -gdb_29153,c1c(coc(=O)c1N)O,3.18523,1.39905,0.97269,3.3654,70.82,-0.1965,-0.0382,0.1584,1113.37,0.101444,-473.877726,-473.869993,-473.869049,-473.9096,30.139,-1483.997916627,-1491.588265491,-1499.292193484,-1387.351490483 -gdb_29154,NC1=CNC(=N)C([O-])=[NH+]1,3.1259,1.43177,0.98514,6.0923,74.68,-0.1872,-0.0243,0.1628,1122.8816,0.115541,-450.178368,-450.170401,-450.169457,-450.210727,30.559,-1499.507429071,-1507.8388660641,-1516.135790062,-1396.067590493 -gdb_29155,c1c(c[nH]c(=O)c1N)N,3.16337,1.36647,0.95635,3.4992,79.53,-0.1728,-0.0131,0.1598,1165.1069,0.127235,-434.137263,-434.129202,-434.128258,-434.169315,31.944,-1622.31784297,-1631.47947437,-1640.369394373,-1512.307985162 -gdb_29156,c1c(nc(c(=O)[nH]1)N)N,3.17873,1.44359,0.99402,2.3788,75.75,-0.1766,-0.0245,0.1521,1113.9128,0.115205,-450.199121,-450.191023,-450.190079,-450.231297,31.398,-1512.530123348,-1520.779356662,-1529.07628066,-1408.975450623 -gdb_29157,NC1=COC(=N)C(N)=C1,3.13386,1.39517,0.96765,2.7876,80.87,-0.1749,-0.0215,0.1534,1159.5858,0.126211,-434.097084,-434.088961,-434.088016,-434.12925,32.154,-1597.105158859,-1606.227884701,-1615.117177195,-1487.166837077 -gdb_29158,NC1=COC(=N)C(N)=N1,3.14517,1.47555,1.0057,1.4607,76.46,-0.1809,-0.0338,0.1471,1108.6725,0.114201,-450.160388,-450.152164,-450.15122,-450.192857,31.561,-1488.224817251,-1496.394984431,-1504.691908429,-1384.854004663 -gdb_29159,NC1=COC(=N)C(O)=C1,3.20874,1.39707,0.9747,3.2333,75.75,-0.1888,-0.032,0.1569,1134.3868,0.114186,-453.978386,-453.970688,-453.969743,-454.010263,30.273,-1534.892034072,-1543.392898495,-1551.689194984,-1431.509926322 -gdb_29160,NC1=COC(=N)C(O)=N1,3.08604,1.48727,1.00482,3.6285,72.06,-0.1933,-0.0481,0.1452,1093.0582,0.102188,-470.029462,-470.021757,-470.020813,-470.061625,29.589,-1418.3385124121,-1425.945804019,-1433.649732012,-1321.513246203 -gdb_29161,c1c(coc(=O)c1N)N,3.17251,1.39439,0.97084,4.4821,75.34,-0.1892,-0.034,0.1552,1138.7817,0.114069,-454.000199,-453.992237,-453.991293,-454.032262,31.103,-1548.5798878891,-1556.915089936,-1565.212013934,-1445.314496813 -gdb_29162,c1c(nc(c(=O)o1)N)N,3.18281,1.47428,1.0088,3.1473,71.31,-0.1937,-0.047,0.1467,1088.225,0.101978,-470.061511,-470.053432,-470.052488,-470.093869,30.606,-1438.449548353,-1445.822151594,-1453.526079587,-1341.746646399 -gdb_29163,c1c(coc(=O)c1O)N,3.23319,1.39825,0.97746,4.3106,70.2,-0.2043,-0.0459,0.1584,1114.2439,0.102088,-473.879899,-473.872359,-473.871414,-473.911689,29.226,-1485.3614936841,-1493.0729517851,-1500.7762522691,-1388.662356784 -gdb_29164,c1c(nc(c(=O)o1)O)N,3.11812,1.48535,1.00722,4.9999,66.79,-0.2078,-0.0619,0.1459,1073.393,0.090005,-489.931164,-489.923636,-489.922692,-489.963142,28.63,-1368.9265712251,-1375.756379181,-1382.867311169,-1278.722779984 -gdb_29165,c1c(nc(c(=O)[nH]1)N)O,3.19511,1.4495,0.99718,1.0755,71.05,-0.1866,-0.0318,0.1548,1087.8885,0.102753,-470.081423,-470.073501,-470.072557,-470.113757,30.13,-1450.944507561,-1458.415629715,-1466.119557708,-1354.226545391 -gdb_29166,NC1=NC(O)=COC1=N,3.16064,1.48149,1.00869,1.6785,71.9,-0.1911,-0.0416,0.1495,1083.0533,0.101799,-470.041736,-470.033746,-470.032802,-470.074192,30.295,-1426.040557878,-1433.46900942,-1441.172937413,-1329.399151806 -gdb_29167,c1c(nc(c(=O)o1)N)O,3.19804,1.48015,1.01184,3.2139,66.86,-0.2052,-0.0553,0.15,1062.8049,0.089585,-489.942352,-489.934512,-489.933567,-489.974716,29.288,-1375.9471419171,-1382.581167065,-1389.691471544,-1285.98556915 -gdb_29168,OC1=CNC(=[NH2+])C([O-])=C1,3.26463,1.36295,0.96221,7.1993,77.32,-0.1724,-0.0242,0.1482,1136.6009,0.113862,-453.988843,-453.980923,-453.979979,-454.020759,31.202,-1541.453895685,-1549.8154531101,-1558.112377108,-1438.096260786 -gdb_29169,OC1=CNC(=N)C(O)=N1,3.11528,1.45788,0.99312,2.2,71.87,-0.1815,-0.0403,0.1412,1093.1052,0.102974,-470.048735,-470.041201,-470.040256,-470.080552,29.452,-1430.4324933691,-1438.147089015,-1445.850389499,-1333.390109046 -gdb_29170,OC1=COC(=N)C(O)=C1,3.2211,1.40121,0.97645,3.0529,71.07,-0.1979,-0.037,0.1609,1109.3354,0.101606,-473.8554,-473.847958,-473.847014,-473.887079,29.201,-1469.988150693,-1477.761104676,-1485.465032669,-1373.219360294 -gdb_29171,OC1=COC(=N)C(O)=N1,3.09837,1.4927,1.00738,2.1783,67.59,-0.2049,-0.057,0.148,1068.0156,0.089788,-489.909476,-489.902065,-489.901121,-489.941393,28.354,-1355.3171560331,-1362.220382542,-1369.33131453,-1265.075086743 -gdb_29172,CC1=CNC(=N)N1C=O,2.27169,1.8285,1.01964,6.3405,76.08,-0.1931,-0.0134,0.1797,1111.8838,0.12432,-434.112265,-434.103583,-434.102639,-434.145836,31.48,-1606.631372988,-1615.403321299,-1624.293241302,-1497.574701351 -gdb_29173,Cc1c[nH]c(=O)n1C=O,2.29044,1.83251,1.02452,6.5065,70.38,-0.2138,-0.0251,0.1887,1091.2065,0.112804,-454.023851,-454.015613,-454.014669,-454.056693,30.034,-1563.421730757,-1571.58374032,-1579.8806643181,-1460.645169192 -gdb_29174,CC1=COC(=N)N1C=O,2.27322,1.85035,1.02658,5.6491,71.46,-0.2176,-0.0245,0.1931,1091.7768,0.112382,-453.987358,-453.979305,-453.978361,-454.020081,29.601,-1540.52204482,-1548.800143548,-1557.097067546,-1437.6708096841 -gdb_29175,Cc1coc(=O)n1C=O,2.30672,1.84957,1.03312,6.5088,65.93,-0.2387,-0.0384,0.2003,1070.6906,0.100448,-473.894451,-473.886567,-473.885623,-473.927063,28.467,-1494.4930046521,-1501.9885996571,-1509.6925276501,-1398.3096801501 -gdb_29176,NC1=CNC(=N)N1C=O,2.2894,1.85736,1.02934,6.9503,72.17,-0.1869,-0.0105,0.1764,1079.3491,0.113486,-450.155085,-450.146672,-450.145728,-450.188001,31.172,-1484.897137024,-1492.948705003,-1501.245629001,-1381.806820959 -gdb_29177,c1c(n(c(=O)[nH]1)C=O)N,2.30773,1.86109,1.03423,7.3657,66.57,-0.2032,-0.0205,0.1827,1058.852,0.101602,-470.067247,-470.058969,-470.058025,-470.100157,30.019,-1442.048939977,-1449.296668927,-1457.00059692,-1345.692422991 -gdb_29178,NC1=COC(=N)N1C=O,2.29363,1.88056,1.03728,6.435,67.8,-0.2085,-0.0209,0.1875,1058.5985,0.101371,-470.030844,-470.022874,-470.02193,-470.063456,29.443,-1419.20572985,-1426.646731572,-1434.350659565,-1322.662215182 -gdb_29179,c1c(n(c(=O)o1)C=O)N,2.32606,1.87995,1.04343,7.2772,62.33,-0.2267,-0.0346,0.1921,1037.8717,0.089404,-489.938109,-489.930294,-489.92935,-489.970628,28.313,-1373.2846212301,-1379.934334103,-1387.045266091,-1283.420312358 -gdb_29180,OC1=CNC(=N)N1C=O,2.4295,1.81742,1.04077,5.8698,67.76,-0.1908,-0.0158,0.175,1051.1665,0.101101,-470.036627,-470.028452,-470.027508,-470.069325,30.234,-1422.834614397,-1430.146976774,-1437.850904767,-1326.345065503 -gdb_29181,c1c(n(c(=O)[nH]1)C=O)O,2.31701,1.88305,1.03881,7.4197,62.35,-0.2058,-0.0218,0.184,1035.225,0.088616,-489.943427,-489.935099,-489.934155,-489.976588,29.454,-1376.621714092,-1382.949514848,-1390.060446836,-1287.160265998 -gdb_29182,CC1=CC(=N)OC=C1N,3.04306,1.37968,0.95662,4.5285,82.87,-0.1898,-0.0356,0.1542,1193.6631,0.136919,-418.041191,-418.032825,-418.031881,-418.073833,32.218,-1710.6359696661,-1720.495391074,-1729.978307082,-1594.618968201 -gdb_29183,CC1=CC(=N)OC=C1O,3.08105,1.38288,0.9601,3.889,78.56,-0.1978,-0.0397,0.1581,1169.7216,0.124207,-437.919333,-437.911113,-437.910169,-437.951925,31.341,-1646.439916439,-1655.502401417,-1664.39232142,-1537.1291036571 -gdb_29184,Cc1cc(=O)[nH]cc1N,3.05685,1.35313,0.945,5.241,81.06,-0.1885,-0.0281,0.1604,1197.4375,0.137884,-418.081087,-418.072806,-418.071862,-418.113558,32.043,-1735.6710687301,-1745.5838284031,-1755.0667444111,-1619.5467632261 -gdb_29185,Cc1cc(=O)[nH]cc1O,3.09067,1.35667,0.94829,4.7868,76.64,-0.1976,-0.0323,0.1654,1173.5275,0.125101,-437.959437,-437.951257,-437.950313,-437.991918,31.24,-1671.605537375,-1680.693122713,-1689.583042716,-1562.225071094 -gdb_29186,Cc1cc(=O)occ1N,3.06951,1.376,0.95743,5.8283,76.79,-0.2078,-0.0478,0.16,1171.5985,0.12475,-437.946058,-437.937867,-437.936923,-437.978577,31.185,-1663.2100944641,-1672.290777203,-1681.180697206,-1553.853473525 -gdb_29187,Cc1cc(=O)occ1O,3.10757,1.37919,0.96087,4.9549,72.6,-0.2179,-0.0521,0.1658,1147.7516,0.112037,-457.824098,-457.816051,-457.815106,-457.856578,30.301,-1598.9500353191,-1607.2325266101,-1615.5288230991,-1496.3065056621 -gdb_29188,CC1=CNC(=[NH2+])C=C1[O-],3.19343,1.3287,0.94536,6.5951,80.59,-0.206,-0.0003,0.2056,1205.6637,0.137709,-418.076794,-418.068293,-418.067348,-418.10955,32.472,-1732.977172593,-1742.751880286,-1752.234168785,-1617.031707154 -gdb_29189,Cc1cc(=O)[nH]cc1C,2.99733,1.34347,0.93841,4.5043,84,-0.2063,-0.0289,0.1774,1231.2788,0.148916,-402.036506,-402.02811,-402.027166,-402.069209,32.137,-1856.300261345,-1867.0300377361,-1877.105949749,-1733.944163962 -gdb_29190,Cc1c[nH]c(=O)cc1N,3.09691,1.35333,0.94795,5.2816,81.13,-0.1978,-0.0141,0.1837,1195.6563,0.138197,-418.091852,-418.083674,-418.08273,-418.124127,32.082,-1742.4262031151,-1752.403596215,-1761.886512223,-1626.178905847 -gdb_29191,Cc1c[nH]c(=O)cc1O,3.14318,1.35334,0.95156,3.493,76.53,-0.2079,-0.0226,0.1853,1173.8138,0.125814,-437.970298,-437.962343,-437.961399,-438.002591,30.62,-1678.4209126241,-1687.649687487,-1696.53960749,-1568.922474651 -gdb_29192,Cc1c[nH]c(=O)nc1C,3.02881,1.40554,0.97155,5.9545,79.54,-0.2261,-0.0469,0.1792,1184.4928,0.136936,-418.090355,-418.08203,-418.081086,-418.123213,31.22,-1741.486822142,-1751.371971419,-1760.8548874271,-1625.605362621 -gdb_29193,Cc1c[nH]c(=O)nc1N,3.13834,1.41897,0.98344,6.3964,76.54,-0.2189,-0.026,0.1929,1147.7927,0.126435,-434.155805,-434.147652,-434.146708,-434.188237,31.146,-1633.953114848,-1643.05701542,-1651.946935423,-1524.18171046 -gdb_29194,Cc1c[nH]c(=O)nc1O,3.18369,1.4212,0.98856,4.7996,71.96,-0.2298,-0.0386,0.1912,1125.8851,0.114563,-454.03763,-454.029896,-454.028951,-454.069942,29.122,-1572.068177268,-1580.546451367,-1588.842747856,-1468.9590359331 -gdb_29195,CC1=COC(=N)C=C1C,2.97899,1.3696,0.94924,3.8831,86.01,-0.2039,-0.0371,0.1668,1227.897,0.147886,-401.996761,-401.988265,-401.987321,-402.029636,32.391,-1831.35991614,-1842.026941631,-1852.102853644,-1709.111750305 -gdb_29196,CC1=COC(=N)C=C1N,3.08463,1.37731,0.9585,5.0143,83.25,-0.19,-0.0223,0.1677,1192.798,0.137146,-418.051491,-418.043206,-418.042262,-418.083953,32.337,-1717.099312366,-1727.009562003,-1736.492478011,-1600.969359281 -gdb_29197,CC1=COC(=N)C=C1O,3.13,1.37811,0.9625,3.1073,78.39,-0.2024,-0.0306,0.1718,1170.5315,0.124826,-437.929481,-437.921445,-437.920501,-437.961904,30.849,-1652.8078777711,-1661.985824405,-1670.875744408,-1543.391015968 -gdb_29198,CC1=COC(=N)N=C1C,3.00631,1.42993,0.98077,5.1918,81.46,-0.2237,-0.0557,0.168,1182.8736,0.135775,-418.049124,-418.040678,-418.039733,-418.082326,31.539,-1715.613998563,-1725.423219251,-1734.90550775,-1599.9484021381 -gdb_29199,CC1=COC(=N)N=C1N,3.11983,1.44146,0.99228,6.1009,78.39,-0.2114,-0.0337,0.1777,1146.7154,0.125252,-434.114883,-434.106575,-434.105631,-434.147631,31.504,-1608.2741915501,-1617.280828227,-1626.17074823,-1498.701080006 -gdb_29200,CC1=COC(=N)N=C1O,3.16442,1.44445,0.99786,4.1458,73.65,-0.2258,-0.0469,0.1789,1124.4451,0.113437,-453.995757,-453.98792,-453.986975,-454.0283,29.415,-1545.7924929111,-1554.206133583,-1562.502430072,-1442.828306155 -gdb_29201,Cc1cc(=O)occ1C,3.00411,1.36608,0.95008,5.2728,79.73,-0.2267,-0.049,0.1777,1205.7494,0.13573,-421.9015,-421.89317,-421.892226,-421.934265,31.373,-1783.8537197861,-1793.736359027,-1803.219275035,-1668.274092094 -gdb_29202,Cc1coc(=O)cc1N,3.10791,1.37563,0.9597,6.5855,76.99,-0.2136,-0.0305,0.1831,1170.0946,0.124966,-437.958845,-437.950693,-437.949748,-437.991207,31.42,-1671.2340520471,-1680.339207637,-1689.228500131,-1561.778912195 -gdb_29203,Cc1coc(=O)nc1C,3.0321,1.42812,0.98264,6.1877,75.26,-0.2499,-0.0672,0.1827,1160.666,0.123574,-437.954939,-437.946627,-437.945683,-437.988033,30.58,-1668.7830018931,-1677.787756043,-1686.677676046,-1559.787198629 -gdb_29204,Cc1coc(=O)nc1N,3.14235,1.44138,0.99427,7.3682,72.23,-0.2402,-0.0407,0.1994,1124.2417,0.112778,-454.023433,-454.014966,-454.014022,-454.056893,30.696,-1563.1594319951,-1571.177741997,-1579.474665995,-1460.770670992 -gdb_29205,Cc1coc(=O)nc1O,3.18816,1.44372,0.99986,5.0912,67.77,-0.2537,-0.0572,0.1965,1102.3901,0.101324,-473.902493,-473.894821,-473.893877,-473.934903,28.366,-1499.5394320301,-1507.168058943,-1514.871986936,-1403.22935071 -gdb_29206,CC1=NC(=N)OC=C1N,3.06628,1.44203,0.98867,5.8639,78.57,-0.2062,-0.0543,0.1519,1148.8266,0.124689,-434.092839,-434.084499,-434.083554,-434.125847,31.414,-1594.441383154,-1603.427939543,-1612.317232037,-1485.03142395 -gdb_29207,Cc1c(c[nH]c(=O)n1)N,3.08449,1.41728,0.97859,6.6831,76.92,-0.2038,-0.0461,0.1577,1150.8467,0.125804,-434.13428,-434.126052,-434.125108,-434.166923,31.184,-1620.445983623,-1629.50282102,-1638.392741023,-1510.806983634 -gdb_29208,Cc1c(c[nH]c(=O)n1)O,3.11384,1.42164,0.98191,6.4943,72.62,-0.2146,-0.0507,0.1639,1127.3811,0.112946,-454.011518,-454.003364,-454.00242,-454.044228,30.395,-1555.68266226,-1563.897382579,-1572.194306577,-1452.823269507 -gdb_29209,Cc1c(coc(=O)n1)N,3.09397,1.44018,0.99055,6.8366,72.58,-0.2247,-0.0659,0.1588,1126.6415,0.112516,-453.998797,-453.99062,-453.989676,-454.031647,30.423,-1547.7001202711,-1555.900407883,-1564.197331881,-1444.928578778 -gdb_29210,NC1=CC(=N)OC=C1O,3.19927,1.39054,0.96975,5.0305,75.59,-0.1862,-0.0222,0.164,1134.1876,0.113367,-453.97411,-453.966022,-453.965078,-454.006357,31.486,-1532.208805588,-1540.464941501,-1548.761865499,-1429.058876168 -gdb_29211,c1c(c(c[nH]c1=O)O)N,3.20184,1.36589,0.95795,5.5043,73.54,-0.1915,-0.0154,0.1762,1137.7194,0.114223,-454.014578,-454.006512,-454.005568,-454.046748,31.395,-1557.6028398,-1565.872780911,-1574.169704909,-1454.404592187 -gdb_29212,c1c(c(coc1=O)O)N,3.22581,1.38818,0.97081,6.3352,69.59,-0.2087,-0.0309,0.1778,1111.658,0.101126,-473.881615,-473.873624,-473.87268,-473.913813,30.564,-1486.4382991281,-1493.86675067,-1501.570678663,-1389.9951859 -gdb_29213,NC1=C[N-]C(=N)[NH+]=C1N,3.1574,1.42476,0.98749,5.474,79.64,-0.1867,-0.0231,0.1636,1139.2957,0.127815,-430.288993,-430.280893,-430.279949,-430.32134,31.468,-1556.654673701,-1565.791204741,-1574.681124744,-1446.469740882 -gdb_29214,c1c(c(c[nH]c1=O)N)N,3.18213,1.35883,0.95578,5.6089,77.69,-0.1903,-0.0135,0.1767,1161.217,0.127586,-434.137776,-434.12984,-434.128896,-434.169823,31.401,-1622.639755087,-1631.879825112,-1640.769745115,-1512.626759734 -gdb_29215,c1c(c(c[nH]c1=O)N)O,3.20205,1.36399,0.95763,4.3006,73.47,-0.1865,-0.0215,0.165,1140.2726,0.11469,-454.013579,-454.005683,-454.004739,-454.045679,30.727,-1556.975958309,-1565.35257595,-1573.649499948,-1453.733785066 -gdb_29216,c1c(c(nc(=O)[nH]1)N)N,3.21486,1.42569,0.9916,6.8978,73.23,-0.2077,-0.0261,0.1815,1114.0088,0.115869,-450.200591,-450.192741,-450.191797,-450.232735,30.392,-1513.452561578,-1521.857417124,-1530.154341122,-1409.877808565 -gdb_29217,c1c(c(nc(=O)[nH]1)O)N,3.24145,1.43357,0.99515,5.4294,69.21,-0.2022,-0.0374,0.1648,1092.3825,0.10342,-470.080461,-470.072803,-470.071859,-470.112556,29.228,-1450.340843903,-1457.977628433,-1465.681556426,-1353.472907082 -gdb_29218,NC1=COC(=N)C=C1N,3.17549,1.38335,0.96722,5.1921,79.73,-0.1852,-0.021,0.1643,1157.781,0.126641,-434.097432,-434.089428,-434.088484,-434.129611,31.579,-1597.323531991,-1606.520931404,-1615.410851407,-1487.393367826 -gdb_29219,NC1=COC(=N)C=C1O,3.19685,1.38968,0.96975,3.9435,75.1,-0.1866,-0.0281,0.1585,1136.2274,0.113737,-453.972706,-453.964753,-453.963809,-454.004918,30.896,-1531.327782952,-1539.66863258,-1547.965556578,-1428.155890717 -gdb_29220,NC1=COC(=N)N=C1N,3.20035,1.44884,1.00229,6.4337,74.96,-0.2057,-0.0333,0.1724,1111.9096,0.114811,-450.159677,-450.151742,-450.150798,-450.192033,30.631,-1487.778658352,-1496.130175633,-1504.427099631,-1384.336937247 -gdb_29221,NC1=COC(=N)N=C1O,3.23093,1.4579,1.00593,4.8734,70.65,-0.2044,-0.0444,0.1599,1090.0247,0.102373,-470.038308,-470.030588,-470.029644,-470.07059,29.419,-1423.889457026,-1431.4873359981,-1439.1912639911,-1327.138864388 -gdb_29222,c1c(c(coc1=O)N)N,3.19775,1.38088,0.96815,6.5434,73.58,-0.2081,-0.0301,0.1781,1135.6084,0.114466,-454.00476,-453.996903,-453.995959,-454.036859,30.579,-1551.441956438,-1559.84304693,-1568.139970928,-1448.199155686 -gdb_29223,c1c(c(coc1=O)N)O,3.22122,1.38726,0.97078,5.3826,69.33,-0.2047,-0.0394,0.1653,1114.1139,0.101676,-473.878746,-473.871007,-473.870062,-473.9108,29.753,-1484.637975807,-1492.2245596171,-1499.927860101,-1388.104501283 -gdb_29224,c1c(c(nc(=O)o1)N)N,3.22332,1.44753,1.0035,7.4553,68.89,-0.2304,-0.0417,0.1887,1090.2564,0.102621,-470.067812,-470.059993,-470.059049,-470.100091,29.676,-1442.4034825621,-1449.9392381431,-1457.6431661361,-1345.651007397 -gdb_29225,c1c(c(nc(=O)o1)O)N,3.25661,1.45725,1.008,5.9028,64.96,-0.2221,-0.0551,0.1671,1067.8912,0.090283,-489.945079,-489.937548,-489.936604,-489.977186,28.339,-1377.6583589601,-1384.486284389,-1391.597216377,-1287.5355163801 -gdb_29226,NC1=NC(=[NH2+])[N-]C=C1O,3.23371,1.43277,0.99399,1.5807,73.71,-0.1917,-0.004,0.1877,1114.0035,0.115034,-450.200177,-450.192101,-450.191157,-450.2322,31.561,-1513.192772852,-1521.455811364,-1529.752735362,-1409.54209125 -gdb_29227,NC1=NC(=N)OC=C1O,3.23045,1.45637,1.00382,6.3151,70.92,-0.205,-0.0328,0.1722,1088.661,0.101016,-470.036584,-470.028126,-470.027182,-470.070162,30.81,-1422.80763151,-1429.94240884,-1437.646336833,-1326.870290536 -gdb_29228,c1c(c(nc(=O)[nH]1)N)O,3.23928,1.43354,0.99384,6.8157,69.19,-0.2073,-0.0261,0.1812,1090.3204,0.102184,-470.077403,-470.069171,-470.068227,-470.110057,30.617,-1448.421921381,-1455.698515745,-1463.402443738,-1351.904762091 -gdb_29229,c1c(c(nc(=O)o1)N)O,3.2541,1.45618,1.006,7.2603,65.1,-0.2299,-0.0425,0.1874,1066.2496,0.089272,-489.944398,-489.936386,-489.935441,-489.97693,29.57,-1377.231025331,-1383.757118931,-1390.86742341,-1287.374874076 -gdb_29230,OC1=CNC(=N)N=C1O,3.22926,1.44308,0.99738,2.6522,70.24,-0.1915,-0.0369,0.1546,1090.4395,0.103028,-470.054091,-470.04646,-470.045515,-470.086095,29.39,-1433.793431573,-1441.447158846,-1449.15045933,-1336.868391433 -gdb_29231,c1c(c(c[nH]c1=O)O)O,3.18628,1.37234,0.95921,3.6504,69.05,-0.1997,-0.0258,0.1739,1119.0598,0.101965,-473.886481,-473.878796,-473.877852,-473.918414,29.733,-1489.4917579221,-1497.1122272181,-1504.816155211,-1392.882354809 -gdb_29232,c1c(c(nc(=O)[nH]1)O)O,3.26038,1.43945,0.99858,3.848,64.57,-0.2165,-0.0445,0.172,1068.907,0.090941,-489.958627,-489.951273,-489.950329,-489.99039,28.115,-1386.159850892,-1393.098845414,-1400.209777402,-1295.821145216 -gdb_29233,OC1=COC(=N)C=C1O,3.17991,1.39823,0.97119,2.912,70.79,-0.1978,-0.033,0.1649,1115.3065,0.101088,-473.845638,-473.837923,-473.836978,-473.877684,29.805,-1463.8624078351,-1471.464051861,-1479.167352345,-1367.323913239 -gdb_29234,OC1=COC(=N)N=C1O,3.2106,1.46698,1.00691,4.4172,66.4,-0.2182,-0.0496,0.1685,1069.653,0.089681,-489.910561,-489.90306,-489.902116,-489.942704,28.36,-1355.998003298,-1362.844753997,-1369.955685985,-1265.897751042 -gdb_29235,CC1=CNC(=N)NC1=O,3.19189,1.39803,0.97804,2.5652,77,-0.2188,-0.0282,0.1906,1155.4078,0.126681,-434.148989,-434.140871,-434.139927,-434.181708,30.573,-1629.676013504,-1638.801876891,-1647.691796894,-1520.084704199 -gdb_29236,CC1=CNC(=N)OC1=O,3.21672,1.43448,0.99816,4.3447,73.52,-0.2312,-0.0449,0.1863,1124.9638,0.113542,-454.019088,-454.011054,-454.01011,-454.051924,29.66,-1560.43290539,-1568.722926789,-1577.019850787,-1457.652578771 -gdb_29237,CC1=CNC(=O)NC1=N,3.18458,1.39652,0.9766,2.2625,76.5,-0.2232,-0.0224,0.2008,1152.0527,0.126926,-434.152933,-434.14494,-434.143996,-434.185425,30.363,-1632.1509090001,-1641.3552110121,-1650.245131015,-1522.417155152 -gdb_29238,Cc1c[nH]c(=O)[nH]c1=O,3.20844,1.4001,0.9806,4.027,70.99,-0.2402,-0.0354,0.2048,1132.0629,0.114793,-454.057874,-454.050014,-454.04907,-454.090379,29.25,-1584.7714694641,-1593.170677429,-1601.467601427,-1481.783437366 -gdb_29239,CC1=CNC(=O)OC1=N,3.20913,1.4316,0.99601,4.1204,72.95,-0.235,-0.0378,0.1972,1122.4961,0.113779,-454.022648,-454.014728,-454.013784,-454.055268,29.449,-1562.6668374301,-1571.028394855,-1579.325318853,-1459.750968867 -gdb_29240,CC1=COC(=N)NC1=N,3.18613,1.42072,0.98854,1.4239,77.46,-0.2384,-0.028,0.2105,1148.1488,0.126043,-434.112942,-434.104888,-434.103944,-434.145674,30.39,-1607.056196581,-1616.222220544,-1625.112140547,-1497.473044893 -gdb_29241,CC1=COC(=N)NC1=O,3.20636,1.42504,0.99258,3.1857,71.97,-0.246,-0.0418,0.2042,1128.1326,0.113794,-454.016545,-454.008602,-454.007658,-454.04928,29.38,-1558.8371500031,-1567.1842747211,-1575.481198719,-1455.993444975 -gdb_29242,CC1=COC(=N)OC1=O,3.23345,1.45804,1.01116,3.0675,68.13,-0.2614,-0.0595,0.2019,1099.799,0.100587,-473.881436,-473.873547,-473.872602,-473.914462,28.473,-1486.3259750171,-1493.818432477,-1501.521732961,-1390.402439241 -gdb_29243,CC1=COC(=O)NC1=N,3.20517,1.4186,0.98933,1.8286,71.71,-0.2503,-0.0356,0.2147,1126.9332,0.114114,-454.019094,-454.011288,-454.010344,-454.051559,29.145,-1560.4366704441,-1568.869763895,-1577.166687893,-1457.4235379861 -gdb_29244,Cc1coc(=O)[nH]c1=O,3.22663,1.42219,0.99313,2.8072,66.35,-0.2684,-0.0503,0.2181,1107.3251,0.101846,-473.922508,-473.914798,-473.913854,-473.955015,28.158,-1512.0990246651,-1519.7038062361,-1527.4077342291,-1415.8498117181 -gdb_29245,CC1=COC(=O)OC1=N,3.22714,1.45483,1.00899,3.2922,68.03,-0.263,-0.0507,0.2123,1097.9634,0.100838,-473.887448,-473.879686,-473.878742,-473.920097,28.293,-1490.0985591251,-1497.6707102281,-1505.3746382211,-1393.938452456 -gdb_29246,NC1=CNC(=N)NC1=O,3.26802,1.41165,0.9873,2.4352,74.47,-0.1922,-0.027,0.1652,1118.8504,0.115824,-450.194308,-450.186395,-450.185451,-450.22659,30.44,-1509.509922531,-1517.87524501,-1526.172169008,-1406.02176576 -gdb_29247,NC1=CNC(=N)OC1=O,3.2863,1.45115,1.00818,4.2468,71.06,-0.2034,-0.0434,0.1599,1088.2665,0.102525,-470.063311,-470.055398,-470.054454,-470.095893,29.615,-1439.579064553,-1447.055834288,-1454.759762281,-1343.016724615 -gdb_29248,NC1=CNC(=O)NC1=N,3.26393,1.41008,0.98595,2.4747,73.97,-0.1946,-0.0182,0.1763,1115.2549,0.116089,-450.200187,-450.192412,-450.191468,-450.232251,30.248,-1513.199047942,-1521.650966663,-1529.947890661,-1409.574094209 -gdb_29249,c1c(c(=O)[nH]c(=O)[nH]1)N,3.2882,1.4152,0.99063,4.0603,68.59,-0.2063,-0.0321,0.1741,1094.7048,0.104031,-470.104416,-470.096826,-470.095882,-470.136367,29.078,-1465.372821998,-1473.05227714,-1480.756205133,-1368.414523881 -gdb_29250,NC1=CNC(=O)OC1=N,3.28523,1.44744,1.00608,4.2918,70.48,-0.205,-0.0329,0.1721,1085.4794,0.102923,-470.069108,-470.061397,-470.060453,-470.101296,29.364,-1443.216734226,-1450.820260779,-1458.524188772,-1346.407155742 -gdb_29251,NC1=COC(=N)NC1=N,3.27319,1.43455,0.99873,1.8039,74.63,-0.2048,-0.0237,0.1811,1111.034,0.11523,-450.159802,-450.151987,-450.151043,-450.19208,30.232,-1487.857096977,-1496.283915338,-1504.580839336,-1384.36643017 -gdb_29252,NC1=COC(=N)NC1=O,3.29514,1.44041,1.00352,3.2276,69.29,-0.2142,-0.0379,0.1764,1090.3944,0.103066,-470.062888,-470.055237,-470.054293,-470.095046,29.165,-1439.313628246,-1446.954805339,-1454.658733332,-1342.485224492 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-gdb_29361,Cc1c[nH]c(c1C)C=O,3.20553,1.21746,0.89207,3.0561,85.9,-0.22,-0.0384,0.1816,1282.8876,0.147414,-402.021737,-402.012536,-402.011592,-402.055949,33.033,-1847.032580924,-1857.2572125701,-1867.333124583,-1725.623394622 -gdb_29362,Cc1c[nH]c(c1N)C=O,3.33447,1.21738,0.89755,3.7905,83.45,-0.1997,-0.0291,0.1706,1254.6841,0.136705,-418.06943,-418.060513,-418.059569,-418.102813,32.963,-1728.3561963171,-1737.8698602661,-1747.352776274,-1612.8041790211 -gdb_29363,Cc1c[nH]c(c1O)C=O,3.37356,1.21963,0.90081,4.6392,78.77,-0.2134,-0.0323,0.1811,1235.4188,0.124172,-437.945708,-437.936906,-437.935961,-437.979274,31.825,-1662.9904663141,-1671.6877410541,-1680.577033548,-1554.290847298 -gdb_29364,Cc1coc(c1C)C=O,3.23624,1.22337,0.89763,4.8339,81.32,-0.2364,-0.0509,0.1855,1264.7039,0.134628,-421.882161,-421.873167,-421.872222,-421.916133,31.917,-1771.7183232351,-1781.1842965001,-1790.6665849991,-1656.896098906 -gdb_29365,Cc1coc(c1N)C=O,3.37331,1.22216,0.90284,5.8502,79.06,-0.2168,-0.04,0.1768,1236.8803,0.124016,-437.931132,-437.922474,-437.92153,-437.964343,31.705,-1653.8438951301,-1662.6315311661,-1671.521451169,-1544.921510419 -gdb_29366,c1c(c(c([nH]1)C=O)N)O,3.38047,1.22686,0.90334,3.1253,75.4,-0.2044,-0.0332,0.1712,1196.7318,0.113,-453.989297,-453.980613,-453.979669,-454.022573,31.796,-1541.738784771,-1549.62092532,-1557.917849318,-1439.234562112 -gdb_29367,c1c(c(c([nH]1)C=O)N)N,3.38134,1.2245,0.90282,4.1474,79.87,-0.1961,-0.0283,0.1678,1220.1554,0.125991,-434.113388,-434.104666,-434.103722,-434.146538,32.488,-1607.336065595,-1616.082913546,-1624.972833549,-1498.015212669 -gdb_29368,c1c(c(c([nH]1)C=O)O)N,3.45206,1.22318,0.90754,5.3223,74.68,-0.2126,-0.032,0.1806,1200.1669,0.114083,-453.991271,-453.983005,-453.982061,-454.024049,30.705,-1542.977487537,-1551.121926848,-1559.418850846,-1440.160765396 -gdb_29369,c1c(c(c(o1)C=O)N)N,3.41551,1.2331,0.90904,5.9603,75.74,-0.2162,-0.0393,0.1769,1200.6717,0.1134,-453.975323,-453.96692,-453.965976,-454.008216,31.138,-1532.9699740051,-1541.028444583,-1549.325368581,-1430.225415399 -gdb_29370,c1c(c(c([nH]1)C=O)O)O,3.43527,1.23113,0.90769,4.7276,70.9,-0.2167,-0.0362,0.1805,1175.8802,0.100638,-473.86584,-473.857366,-473.856422,-473.899065,30.64,-1476.539344653,-1483.6647093481,-1491.368637341,-1380.740683168 -gdb_29371,Cc1cc([nH]c1)CC#C,5.45409,0.87507,0.77664,1.1832,85.76,-0.195,0.044,0.239,1467.0356,0.147106,-364.823208,-364.814041,-364.813097,-364.85783,33.837,-1859.129699426,-1869.376293887,-1879.4522059,-1738.233815486 -gdb_29372,Cc1c[nH]c(n1)CC#C,5.78586,0.90822,0.79264,2.7454,81.04,-0.2103,0.0364,0.2468,1415.7845,0.135615,-380.888513,-380.879547,-380.878603,-380.92353,32.576,-1751.505003327,-1760.9885468441,-1770.471462852,-1637.2343594091 -gdb_29373,Cc1cc([nH]c1)CC#N,5.37655,0.87228,0.78299,2.6404,80.81,-0.2105,0.0246,0.2351,1436.5532,0.136826,-380.931043,-380.922225,-380.921281,-380.965583,31.776,-1778.192961097,-1787.7693759461,-1797.252291954,-1663.622995386 -gdb_29374,Cc1c[nH]c(n1)CC#N,5.81822,0.91234,0.79644,1.5046,76.02,-0.2247,0.0179,0.2426,1382.0825,0.125292,-396.995426,-396.986796,-396.985851,-397.031167,30.493,-1669.9897017,-1678.7949079881,-1687.684200482,-1562.550748265 -gdb_29375,Cc1cc(oc1)CC#C,4.74453,0.87316,0.82839,1.1267,81.63,-0.2157,0.0186,0.2343,1431.4425,0.134605,-384.691088,-384.682192,-384.681248,-384.725445,32.502,-1788.494148841,-1798.022245497,-1807.505161505,-1674.169539149 -gdb_29376,Cc1coc(n1)CC#C,4.9052,0.91027,0.84931,1.1319,77.08,-0.2346,0.0046,0.2392,1378.4164,0.123183,-400.755857,-400.747168,-400.746224,-400.790127,31.307,-1680.5331079181,-1689.301918684,-1698.191838687,-1572.53127891 -gdb_29377,Cc1cc(oc1)CC#N,4.76927,0.87328,0.8295,4.4132,76.72,-0.231,0.0012,0.2322,1402.1424,0.124416,-400.798864,-400.790362,-400.789417,-400.833018,30.357,-1707.520387481,-1716.4065424301,-1725.295834924,-1599.445767429 -gdb_29378,Cc1coc(n1)CC#N,4.9488,0.91018,0.84964,3.8827,72.28,-0.2497,-0.0134,0.2362,1349.967,0.112913,-416.862407,-416.854099,-416.853155,-416.896474,29.206,-1598.7900205241,-1606.9087319661,-1615.205655964,-1497.038181156 -gdb_29379,C#CCc1cc(c[nH]1)N,5.56348,0.8803,0.77779,1.3218,82.09,-0.1734,0.0455,0.2189,1426.1192,0.136137,-380.866638,-380.857597,-380.856653,-380.900878,33.861,-1737.778243952,-1747.214724294,-1756.697640302,-1623.020025541 -gdb_29380,C#CCc1[nH]cc(n1)N,5.86504,0.91541,0.79664,2.468,77.62,-0.1821,0.0376,0.2197,1373.5618,0.124905,-396.935699,-396.926972,-396.926028,-396.969818,32.44,-1632.510471657,-1641.254809572,-1650.144729575,-1524.053698624 -gdb_29381,c1c(c[nH]c1CC#N)N,5.48503,0.8781,0.78447,2.5121,77.27,-0.1862,0.0261,0.2123,1395.1712,0.125878,-396.974609,-396.965934,-396.96499,-397.008717,31.79,-1656.926846847,-1665.70381523,-1674.593735233,-1548.463171215 -gdb_29382,c1c(nc([nH]1)CC#N)N,5.88889,0.91932,0.8008,2.0929,72.77,-0.1944,0.0193,0.2137,1340.0163,0.114591,-413.042731,-413.034366,-413.033422,-413.076774,30.371,-1551.069843601,-1559.152159521,-1567.449083519,-1448.942753851 -gdb_29383,C#CCc1cc(co1)N,3.7993,0.99358,0.79225,1.5202,77.19,-0.1918,0.0258,0.2176,1378.9225,0.123629,-400.735873,-400.727152,-400.726208,-400.769843,32.454,-1667.9929680621,-1676.74169854,-1685.631618543,-1559.802886354 -gdb_29384,C#CCc1nc(co1)N,4.93824,0.91912,0.85549,1.3563,73.7,-0.2032,0.0073,0.2105,1335.7665,0.112411,-416.802999,-416.794518,-416.793574,-416.836929,31.185,-1561.510965852,-1569.521118237,-1577.818042235,-1459.673157751 -gdb_29385,c1c(coc1CC#N)N,4.77612,0.88033,0.83527,4.1355,73.28,-0.2067,0.0037,0.2104,1359.7689,0.11355,-416.842838,-416.834525,-416.833581,-416.876649,30.264,-1586.510296903,-1594.6258708,-1602.922794798,-1484.597815231 -gdb_29386,c1c(nc(o1)CC#N)N,4.9561,0.91997,0.85746,3.6514,69.02,-0.2158,-0.011,0.2049,1306.3436,0.102132,-432.909773,-432.901683,-432.900739,-432.943469,29.096,-1479.908440474,-1487.274768625,-1494.978696618,-1384.301169234 -gdb_29387,C#CCc1cc(c[nH]1)O,5.67748,0.8816,0.77465,1.5973,77.52,-0.1841,0.0419,0.226,1398.2074,0.123537,-400.744446,-400.73559,-400.734645,-400.778744,32.882,-1673.372602719,-1682.036619482,-1690.925911976,-1565.388343963 -gdb_29388,C#CCc1[nH]cc(n1)O,5.91284,0.91677,0.79757,2.4946,73.13,-0.1964,0.0309,0.2272,1344.6925,0.112679,-416.816536,-416.808177,-416.807233,-416.850313,31.104,-1570.005555185,-1578.092263668,-1586.389187666,-1468.0717382071 -gdb_29389,c1c(c[nH]c1CC#N)O,5.60365,0.87927,0.78126,2.959,72.74,-0.1983,0.022,0.2203,1367.5148,0.113276,-416.851825,-416.843334,-416.84239,-416.885899,30.798,-1592.1497202861,-1600.153597581,-1608.450521579,-1490.402273481 -gdb_29390,c1c(nc([nH]1)CC#N)O,5.94948,0.9208,0.80131,1.0181,68.31,-0.2101,0.0126,0.2227,1311.4848,0.102342,-432.922957,-432.914946,-432.914002,-432.956809,29.022,-1488.18151913,-1495.597420492,-1503.301348485,-1392.6721392941 -gdb_29391,C#CCc1nc(co1)O,4.96959,0.91994,0.85699,0.6759,69.45,-0.2201,-0.0013,0.2189,1308.3988,0.100108,-436.681864,-436.673708,-436.672764,-436.715579,29.851,-1497.7686016321,-1505.094141698,-1512.798069691,-1402.533443229 -gdb_29392,c1c(nc(o1)CC#N)O,5.00272,0.91954,0.85763,3.4685,64.8,-0.2344,-0.02,0.2144,1280.4481,0.089794,-452.787928,-452.780149,-452.779205,-452.82144,27.767,-1415.7205448641,-1422.39347557,-1429.504407558,-1326.735376101 -gdb_29393,Cc1cc([nH]c1)CC=O,4.88886,0.87409,0.79161,1.1565,82.97,-0.2028,-0.0271,0.1757,1452.1944,0.147158,-402.003189,-401.993993,-401.993049,-402.038779,32.615,-1835.3935439921,-1845.621313183,-1855.697225196,-1714.849065092 -gdb_29394,Cc1c[nH]c(n1)CC=O,5.21547,0.95242,0.81332,1.4837,76.63,-0.2093,-0.0397,0.1696,1378.374,0.135802,-418.070777,-418.062056,-418.061111,-418.105488,31.051,-1729.2014509401,-1738.8381066531,-1748.320395152,-1614.482765596 -gdb_29395,Cc1cc([nH]c1)NC=O,3.61651,1.05576,0.82135,4.8928,80.96,-0.1864,0.0086,0.1949,1357.6091,0.13634,-418.070506,-418.061461,-418.060517,-418.105166,32.509,-1729.031396001,-1738.464738798,-1747.947654806,-1614.280707698 -gdb_29396,Cc1c[nH]c(n1)NC=O,5.51334,0.98373,0.83912,0.6822,76.57,-0.2043,-0.0099,0.1943,1325.214,0.126071,-434.148287,-434.140072,-434.139128,-434.181352,30.08,-1629.235502186,-1638.3004972,-1647.190417203,-1519.861310995 -gdb_29397,CC1=CNC(OC=N)=C1,4.88157,0.87168,0.75537,2.4257,80.14,-0.1999,0.0113,0.2112,1479.7391,0.136081,-418.040801,-418.03195,-418.031006,-418.075001,32.028,-1710.391241156,-1719.946320699,-1729.429236707,-1595.351898713 -gdb_29398,CC1=CNC(OC=N)=N1,4.59624,0.94363,0.78671,2.2515,75.85,-0.2108,0.0064,0.2172,1405.8824,0.124836,-434.110446,-434.101793,-434.100849,-434.14467,30.72,-1605.4899341171,-1614.280080189,-1623.170000192,-1496.843025857 -gdb_29399,Cc1cc([nH]c1)OC=O,4.98387,0.85992,0.75471,3.3838,74.7,-0.211,-0.0068,0.2043,1456.1535,0.123778,-437.943351,-437.934676,-437.933732,-437.97738,31.018,-1661.5114276011,-1670.2883959841,-1679.178315987,-1553.102345252 -gdb_29400,Cc1c[nH]c(n1)OC=O,4.61509,0.93554,0.78338,4.1365,70.71,-0.2214,-0.0135,0.2079,1383.6082,0.112407,-454.010946,-454.002437,-454.001493,-454.045209,29.781,-1555.3237271121,-1563.315681736,-1571.612605734,-1453.438855836 -gdb_29401,Cc1cc(oc1)CC=O,4.56406,0.82976,0.76444,2.6985,77.85,-0.2188,-0.0265,0.1924,1493.7823,0.134462,-421.871808,-421.862887,-421.861942,-421.907017,31.373,-1765.2217225581,-1774.73350398,-1784.215792479,-1651.175726862 -gdb_29402,Cc1coc(n1)CC=O,5.09104,0.8481,0.78783,2.5642,73.32,-0.2383,-0.0343,0.2039,1440.0464,0.123037,-437.936179,-437.927456,-437.926511,-437.971454,30.16,-1657.0109330531,-1665.7577810041,-1674.647073498,-1549.383726918 -gdb_29403,Cc1cc(oc1)NC=N,3.74924,1.05501,0.82755,1.9988,81.37,-0.1869,0.0103,0.1973,1360.0797,0.136672,-418.043537,-418.034877,-418.033932,-418.077163,31.838,-1712.1081057801,-1721.783039542,-1731.265328041,-1596.708573171 -gdb_29404,Cc1coc(n1)NC=N,5.6718,0.96723,0.83057,1.5385,77.72,-0.207,-0.001,0.206,1352.1289,0.125347,-434.106221,-434.097734,-434.09679,-434.140187,30.399,-1602.838708592,-1611.733021158,-1620.622941161,-1494.02990301 -gdb_29405,Cc1cc(oc1)NC=O,3.77057,1.0589,0.83098,2.6765,76.55,-0.2019,-0.005,0.197,1332.162,0.124421,-437.944992,-437.936569,-437.935625,-437.978529,30.55,-1662.5411698701,-1671.476270521,-1680.366190524,-1553.823353093 -gdb_29406,Cc1coc(n1)NC=O,5.73475,0.96898,0.8332,2.2342,72.75,-0.2229,-0.0173,0.2056,1324.0888,0.113051,-454.007335,-453.99908,-453.998136,-454.04105,29.195,-1553.0577921131,-1561.209134023,-1569.506058021,-1450.829045905 -gdb_29407,CC1=COC(OC=N)=C1,6.68427,0.83703,0.76083,3.1448,76.38,-0.2148,0.0043,0.2192,1465.9022,0.12356,-437.909948,-437.901345,-437.900401,-437.944204,30.559,-1640.5507444741,-1649.372893505,-1658.262813508,-1532.284106668 -gdb_29408,CC1=COC(OC=N)=N1,6.82434,0.87384,0.78245,4.0984,72.34,-0.2329,-0.0115,0.2214,1410.4474,0.112203,-453.974223,-453.96585,-453.964906,-454.008251,29.323,-1532.2797141051,-1540.357009953,-1548.653933951,-1430.247378214 -gdb_29409,Cc1cc(oc1)OC=O,6.31984,0.83376,0.76575,3.9929,70.48,-0.2286,-0.0124,0.2162,1437.2127,0.111253,-457.811716,-457.803272,-457.802328,-457.846129,29.51,-1591.1802188811,-1599.2135890991,-1607.510513097,-1489.7496641211 -gdb_29410,Cc1coc(n1)OC=O,6.67694,0.86907,0.78437,4.2205,66.79,-0.2458,-0.0282,0.2176,1383.6827,0.099818,-473.874776,-473.866583,-473.865639,-473.908531,28.357,-1482.1467650771,-1489.448459801,-1497.152387794,-1386.680683362 -gdb_29411,c1c(c[nH]c1CC=O)N,4.98261,0.87024,0.78902,1.7152,79.99,-0.1811,-0.0243,0.1568,1418.7428,0.136237,-418.046644,-418.037614,-418.03667,-418.081608,32.639,-1714.057776243,-1723.5005316751,-1732.983447683,-1599.497850676 -gdb_29412,c1c(nc([nH]1)CC=O)N,5.025,0.89869,0.81256,2.2321,75.65,-0.1899,-0.0311,0.1588,1370.4836,0.124999,-434.114069,-434.105346,-434.104402,-434.149009,31.238,-1607.763399224,-1616.509619666,-1625.399539669,-1499.565787408 -gdb_29413,c1c(c[nH]c1NC=O)N,3.6658,1.06447,0.82723,4.5138,77.74,-0.1714,0.0092,0.1806,1317.0895,0.125443,-434.11429,-434.105412,-434.104468,-434.148254,32.48,-1607.902078713,-1616.55103526,-1625.440955263,-1499.092018113 -gdb_29414,c1c(nc([nH]1)NC=O)N,5.58144,0.99238,0.84346,1.431,73.51,-0.1803,-0.0081,0.1723,1283.2659,0.115275,-450.195078,-450.187051,-450.186107,-450.227686,30.013,-1509.993104461,-1518.286890914,-1526.583814912,-1406.709515624 -gdb_29415,NC1=CNC(OC=N)=C1,4.94622,0.87786,0.75938,2.3547,76.54,-0.181,0.0126,0.1936,1438,0.125065,-434.084332,-434.075566,-434.074621,-434.118211,32.102,-1589.103164091,-1597.822401646,-1606.71169414,-1480.239765226 -gdb_29416,NC1=CNC(OC=N)=N1,4.65821,0.95374,0.79261,2.5699,72.68,-0.1858,0.0075,0.1933,1363.3516,0.114,-450.157181,-450.148688,-450.147744,-450.190922,30.711,-1486.212395888,-1494.213763147,-1502.510687145,-1383.639774748 -gdb_29417,c1c(c[nH]c1OC=O)N,5.05244,0.86578,0.75849,3.8113,71.14,-0.1888,-0.0053,0.1835,1414.5551,0.112729,-453.986936,-453.978339,-453.977394,-454.020686,31.112,-1540.257236022,-1548.193969854,-1556.490266343,-1438.050452629 -gdb_29418,c1c(nc([nH]1)OC=O)N,4.67646,0.94579,0.79004,4.2403,67.65,-0.194,-0.0119,0.1821,1340.3831,0.101597,-470.057893,-470.049576,-470.048631,-470.091525,29.755,-1436.179220791,-1443.40247689,-1451.105777374,-1340.275765303 -gdb_29419,c1c(coc1CC=O)N,4.55172,0.83973,0.76899,3.7181,74.45,-0.1992,-0.0246,0.1746,1449.3881,0.123597,-437.915652,-437.906918,-437.905973,-437.950549,31.286,-1644.1300558101,-1652.870001162,-1661.759293656,-1536.265651273 -gdb_29420,c1c(nc(o1)CC=O)N,5.11843,0.85727,0.7937,3.5386,70.31,-0.2088,-0.0323,0.1764,1395.4282,0.112276,-453.98346,-453.974961,-453.974017,-454.018297,30.042,-1538.076014738,-1546.074244452,-1554.37116845,-1436.551333628 -gdb_29421,c1c(coc1NC=N)N,3.78443,1.06726,0.83337,1.806,77.98,-0.1754,0.0119,0.1872,1318.551,0.125849,-434.087813,-434.079349,-434.078405,-434.120995,31.758,-1591.28752292,-1600.196268193,-1609.086188196,-1481.986750282 -gdb_29422,c1c(nc(o1)NC=N)N,5.74045,0.97615,0.83513,1.9899,74.34,-0.1879,0.0007,0.1886,1309.6331,0.114575,-450.153274,-450.14499,-450.144046,-450.186758,30.307,-1483.760718225,-1491.893234865,-1500.190158863,-1381.026827272 -gdb_29423,c1c(coc1NC=O)N,3.80837,1.07132,0.83699,2.6678,73.28,-0.1876,-0.0035,0.1841,1290.5985,0.113586,-453.98937,-453.98115,-453.980206,-454.02244,30.484,-1541.784592928,-1549.957897653,-1558.254821651,-1439.151103415 -gdb_29424,c1c(nc(o1)NC=O)N,5.80667,0.9777,0.83761,3.0371,69.49,-0.1996,-0.0155,0.1841,1281.8496,0.102268,-470.054475,-470.046425,-470.045481,-470.087735,29.11,-1434.0343950291,-1441.425196031,-1449.129124024,-1337.897506193 -gdb_29425,NC1=COC(OC=N)=C1,6.79848,0.8434,0.76335,3.1583,72.94,-0.1975,0.0059,0.2034,1423.0333,0.112759,-453.954261,-453.945866,-453.944922,-453.988004,30.484,-1519.753379447,-1527.816870097,-1536.113794095,-1417.542203491 -gdb_29426,NC1=COC(OC=N)=N1,6.899,0.88301,0.78749,3.7828,68.87,-0.2064,-0.0092,0.1972,1365.8194,0.101424,-470.022024,-470.013855,-470.012911,-470.055565,29.266,-1413.67110047,-1420.987227901,-1428.691155894,-1317.710541663 -gdb_29427,c1c(coc1OC=O)N,6.49482,0.83984,0.76754,4.4944,67.22,-0.2071,-0.011,0.1961,1394.8404,0.100402,-473.856041,-473.847798,-473.846854,-473.889876,29.463,-1470.3903839621,-1477.660703236,-1485.364631229,-1374.974502967 -gdb_29428,c1c(nc(o1)OC=O)N,6.75951,0.87805,0.78909,4.4075,63.5,-0.2155,-0.0262,0.1893,1339.5321,0.089037,-489.922588,-489.914609,-489.913665,-489.955853,28.304,-1363.5450540411,-1370.091855438,-1377.202787426,-1274.148866883 -gdb_29429,c1c(c[nH]c1CC=O)O,5.0234,0.87227,0.78925,1.9591,75.25,-0.1925,-0.0284,0.1641,1388.8528,0.123679,-437.9241,-437.915268,-437.914324,-437.959069,31.629,-1649.4312518421,-1658.1097013121,-1666.999621315,-1541.612027953 -gdb_29430,c1c(nc([nH]1)CC=O)O,5.31902,0.9614,0.81821,2.4922,68.85,-0.1953,-0.0425,0.1528,1307.2135,0.112876,-453.998625,-453.990521,-453.989576,-454.032196,29.576,-1547.5921887231,-1555.8382844921,-1564.134580981,-1445.2730812191 -gdb_29431,c1c(nc([nH]1)NC=N)O,5.55272,0.99419,0.84321,3.5886,73.52,-0.1802,0.0019,0.1822,1279.7089,0.11532,-450.17576,-450.167898,-450.166953,-450.208117,29.893,-1497.870885599,-1506.268211037,-1514.564507526,-1394.4297920031 -gdb_29432,c1c(c[nH]c1NC=O)O,3.70213,1.06516,0.82717,4.172,73.21,-0.1802,0.0046,0.1849,1290.2907,0.112799,-453.992387,-453.983639,-453.982695,-454.026438,31.56,-1543.677787581,-1551.519767554,-1559.816691552,-1441.659884397 -gdb_29433,c1c(nc([nH]1)NC=O)O,5.62501,0.99349,0.84436,2.2176,68.82,-0.193,-0.0139,0.1791,1254.9407,0.102984,-470.075283,-470.067602,-470.066658,-470.107586,28.734,-1447.091602301,-1454.7139541241,-1462.417882117,-1350.354187352 -gdb_29434,OC1=CNC(OC=N)=C1,5.02915,0.87377,0.75784,1.8411,72.09,-0.1912,0.0079,0.1992,1412.5935,0.112388,-453.96152,-453.952895,-453.951951,-453.995397,31.168,-1524.3084672781,-1532.227630858,-1540.524554856,-1422.1813775281 -gdb_29435,OC1=CNC(OC=N)=N1,4.73277,0.95098,0.79187,0.6766,68.3,-0.1991,0.0013,0.2003,1338.5551,0.101668,-470.037141,-470.028958,-470.028014,-470.070844,29.421,-1423.1571540231,-1430.464496328,-1438.168424321,-1327.298251674 -gdb_29436,c1c(c[nH]c1OC=O)O,5.14328,0.86145,0.75689,2.0952,66.75,-0.2005,-0.0101,0.1904,1389.1839,0.100084,-473.86396,-473.85552,-473.854576,-473.897684,30.143,-1475.3596277331,-1482.5063277341,-1490.210255727,-1379.8740932391 -gdb_29437,c1c(nc([nH]1)OC=O)O,4.75369,0.94271,0.78908,2.5809,63.29,-0.2086,-0.0185,0.1901,1315.8484,0.08928,-489.937542,-489.929546,-489.928602,-489.971029,28.447,-1372.9288236271,-1379.464957371,-1386.575889359,-1283.671943467 -gdb_29438,c1c(nc(o1)CC=O)O,5.14375,0.85619,0.79323,1.9293,65.96,-0.2256,-0.0384,0.1872,1369.2495,0.099948,-473.86211,-473.853926,-473.852982,-473.896789,28.709,-1474.1987360831,-1481.506078388,-1489.210006381,-1379.3124726841 -gdb_29439,c1c(coc1NC=N)O,3.82392,1.06625,0.83377,2.5504,73.57,-0.184,0.006,0.1899,1292.1118,0.113255,-453.964685,-453.956412,-453.955467,-453.997727,30.734,-1526.294533263,-1534.434580011,-1542.7308765,-1423.643473498 -gdb_29440,c1c(nc(o1)NC=N)O,5.78423,0.97724,0.836,3.1995,69.84,-0.2,-0.0061,0.1939,1281.3749,0.102225,-470.032233,-470.024259,-470.023315,-470.065481,29.027,-1420.0773398511,-1427.515831537,-1435.21975953,-1323.932920907 -gdb_29441,c1c(nc(o1)NC=O)O,5.85219,0.97884,0.83858,3.24,65.06,-0.2134,-0.0227,0.1908,1253.683,0.089909,-489.932981,-489.92524,-489.924296,-489.966006,27.82,-1370.0667550781,-1376.762903617,-1383.873835605,-1280.5199657601 -gdb_29442,OC1=COC(OC=N)=N1,6.99571,0.88166,0.78608,2.6487,64.58,-0.2216,-0.0165,0.2051,1339.8885,0.089117,-489.900646,-489.892791,-489.891847,-489.934017,27.903,-1349.7762515631,-1356.400864076,-1363.511796064,-1260.446580359 -gdb_29443,c1c(nc(o1)OC=O)O,6.86541,0.87643,0.78777,2.6504,59.26,-0.2326,-0.0336,0.199,1313.6121,0.076722,-509.800793,-509.793135,-509.792191,-509.833817,26.937,-1299.3885338811,-1305.248212923,-1311.766148906,-1216.578681187 -gdb_29444,CC1=CCc2c1cc[nH]2,3.1004,1.59269,1.06603,1.8602,85.56,-0.1781,0.0181,0.1961,1113.4333,0.150049,-364.862927,-364.855307,-364.854363,-364.894653,30.329,-1884.0537293971,-1895.2710802811,-1905.346992294,-1761.3405793931 -gdb_29445,CC1=CCc2c1cco2,3.16607,1.59041,1.07266,0.6117,80.77,-0.1943,0.002,0.1963,1093.464,0.137462,-384.728706,-384.721351,-384.720407,-384.760301,28.928,-1812.0997824031,-1822.5948704281,-1832.077786436,-1696.0419928531 -gdb_29446,CC1=CCc2c1nc[nH]2,3.09707,1.65446,1.09292,3.4279,81.13,-0.1892,0.0096,0.1987,1076.6522,0.1387,-380.920427,-380.912995,-380.912051,-380.952116,28.973,-1771.5313255531,-1781.9774678761,-1791.460383884,-1655.1723316831 -gdb_29447,CC1=CCc2c1nco2,3.15956,1.64821,1.09785,1.6454,76.48,-0.2064,-0.0083,0.1981,1058.3984,0.126043,-400.786499,-400.77929,-400.778346,-400.818082,27.714,-1699.7612386961,-1709.4587627821,-1718.348682785,-1590.0732930051 -gdb_29448,Cc1c[nH]c2c1C=CC2,3.15069,1.5705,1.06183,1.9707,86.02,-0.1787,0.0125,0.1912,1121.0456,0.149881,-364.860223,-364.852472,-364.851528,-364.892205,30.486,-1882.356945061,-1893.492092266,-1903.568004279,-1759.804437361 -gdb_29449,Cc1c[nH]c2c1cc[nH]2,3.27238,1.60102,1.08224,3.1268,81.46,-0.1744,0.051,0.2254,1082.3535,0.137925,-380.919684,-380.911277,-380.910333,-380.952982,31.189,-1771.0650863661,-1780.899407414,-1790.382323422,-1655.7157544771 -gdb_29450,Cc1c[nH]c2c1cco2,3.35387,1.60042,1.09074,1.229,76.89,-0.1894,0.0325,0.2219,1061.3942,0.126306,-400.789284,-400.781758,-400.780814,-400.821051,29.064,-1701.508851261,-1711.0074549941,-1719.897374997,-1591.936367226 -gdb_29451,Cc1c[nH]c2c1nc[nH]2,3.26813,1.6615,1.10904,4.8282,77.29,-0.1848,0.0364,0.2212,1046.0348,0.126821,-396.975805,-396.967786,-396.966842,-397.008527,29.636,-1657.677347611,-1666.865961898,-1675.755881901,-1548.3439445051 -gdb_29452,Cc1c[nH]c2c1nco2,3.34582,1.6573,1.11595,3.0097,72.79,-0.2011,0.0135,0.2146,1026.6955,0.114874,-416.845272,-416.837902,-416.836958,-416.87704,27.82,-1588.0376538091,-1596.744968693,-1605.041892691,-1484.8431712501 -gdb_29453,Cc1coc2c1C=CC2,3.20885,1.57536,1.07062,0.5216,80.95,-0.1947,-0.0028,0.192,1100.8539,0.137449,-384.726722,-384.719295,-384.718351,-384.758461,29.011,-1810.854804547,-1821.304711924,-1830.787627932,-1694.887376293 -gdb_29454,Cc1coc2c1cc[nH]2,3.34169,1.60826,1.09308,1.1042,76.72,-0.1888,0.0353,0.2242,1061.2118,0.126521,-400.790012,-400.782586,-400.781642,-400.82162,28.954,-1701.9656778131,-1711.527032446,-1720.416952449,-1592.293419847 -gdb_29455,Cc1coc2c1cco2,3.427,1.61003,1.10289,1.6354,72.15,-0.2054,0.0194,0.2248,1039.9727,0.114303,-420.656772,-420.649755,-420.648811,-420.688138,27.192,-1630.6273171481,-1639.5567702181,-1647.853694216,-1527.540766137 -gdb_29456,Cc1coc2c1nc[nH]2,3.3344,1.66659,1.11887,2.4673,72.58,-0.2006,0.0218,0.2224,1025.9906,0.115225,-416.84391,-416.836743,-416.835799,-416.875407,27.488,-1587.1829865511,-1596.017685762,-1604.31460976,-1483.818449053 -gdb_29457,Cc1coc2c1nco2,3.41589,1.66484,1.12711,0.8893,68.11,-0.2185,-0.0001,0.2184,1006.3689,0.102819,-436.710466,-436.703615,-436.702671,-436.741792,25.973,-1515.7166140501,-1523.861053361,-1531.564981354,-1418.982336646 -gdb_29458,c1c(c2c([nH]1)CC=C2)N,3.19662,1.58832,1.06976,2.046,82.67,-0.1734,0.0145,0.1879,1086.5166,0.138923,-380.903383,-380.895719,-380.894775,-380.935068,30.502,-1760.836062157,-1771.136622392,-1780.6195384,-1644.474558251 -gdb_29459,c1c[nH]c2c1c(c[nH]2)N,3.30531,1.62373,1.09135,2.4114,77.92,-0.1629,0.0547,0.2177,1047.4195,0.127685,-396.962124,-396.95438,-396.953436,-396.993747,30.623,-1649.092396982,-1658.4535762441,-1667.343496247,-1539.069361485 -gdb_29460,c1coc2c1c(c[nH]2)N,3.39647,1.62165,1.09947,1.6575,73.3,-0.1759,0.0364,0.2122,1026.564,0.115038,-416.832543,-416.824828,-416.823884,-416.86496,29.182,-1580.050091748,-1588.5409160271,-1596.837840025,-1477.26286253 -gdb_29461,c1c(c2c([nH]1)[nH]cn2)N,3.29104,1.69371,1.12066,3.9219,73.82,-0.1701,0.0387,0.2087,1009.5758,0.116493,-413.018895,-413.011462,-413.010518,-413.050299,29.154,-1536.112539077,-1544.779693385,-1553.076617383,-1432.329453076 -gdb_29462,c1c(c2c([nH]1)ocn2)N,3.38035,1.68583,1.12641,2.8052,69.3,-0.1823,0.0161,0.1984,990.8548,0.103585,-432.888974,-432.881416,-432.880472,-432.921458,28.001,-1466.856880783,-1474.557043722,-1482.260971715,-1370.489068635 -gdb_29463,c1c(c2c(o1)CC=C2)N,3.24786,1.59802,1.07979,1.4296,77.55,-0.1881,-0.0014,0.1867,1065.2829,0.126613,-400.770384,-400.763131,-400.762187,-400.80176,28.896,-1689.648931161,-1699.318844851,-1708.208764854,-1579.831091107 -gdb_29464,c1c[nH]c2c1c(co2)N,3.37513,1.63453,1.10289,1.239,73.09,-0.1793,0.0435,0.2228,1025.4377,0.115704,-416.833871,-416.826617,-416.825673,-416.865133,28.848,-1580.8834237,-1589.663529628,-1597.960453626,-1477.371421587 -gdb_29465,c1coc2c1c(co2)N,3.46157,1.63685,1.11304,2.435,68.65,-0.1948,0.024,0.2188,1004.0163,0.103466,-436.700736,-436.693887,-436.692943,-436.731757,27.1,-1509.6109514801,-1517.756645809,-1525.460573802,-1412.685283831 -gdb_29466,c1c(c2c(o1)[nH]cn2)N,3.3596,1.70119,1.13075,2.0875,69.03,-0.1869,0.0275,0.2144,989.0926,0.104421,-432.888327,-432.881349,-432.880405,-432.91941,27.438,-1466.45088246,-1474.515000619,-1482.218928612,-1369.203930203 -gdb_29467,c1c(c2c(o1)ocn2)N,3.44365,1.69876,1.139,1.6119,64.69,-0.2023,0.0027,0.2049,969.5453,0.091941,-452.754935,-452.74825,-452.747306,-452.785877,25.976,-1395.017140427,-1402.376565979,-1409.487497967,-1304.419273534 -gdb_29468,c1coc2c1C(=NC2)N,3.40515,1.60292,1.09828,2.4457,73.14,-0.2135,0.0018,0.2153,1028.5382,0.115996,-416.842222,-416.835397,-416.834452,-416.873216,27.219,-1586.123751359,-1595.173058648,-1603.469355137,-1482.443576834 -gdb_29469,c1[nH]c2c(n1)C(=NC2)N,3.33063,1.66881,1.12021,3.0935,73.39,-0.2074,0.0127,0.2201,1011.2532,0.117287,-413.035093,-413.028216,-413.027272,-413.066095,27.297,-1546.276929859,-1555.292979171,-1563.589903169,-1442.24158524 -gdb_29470,c1nc2c(o1)CN=C2N,3.39667,1.66407,1.1254,1.1247,69.09,-0.2227,-0.0099,0.2128,993.072,0.104479,-432.899369,-432.892682,-432.891738,-432.930291,26.15,-1473.379836838,-1481.626560116,-1489.330488109,-1376.031855632 -gdb_29471,c1c(c2c([nH]1)CC=C2)O,3.23128,1.58401,1.06997,1.8739,78.04,-0.1807,0.0083,0.189,1064.3719,0.126344,-400.780833,-400.773335,-400.77239,-400.812442,29.539,-1696.205772702,-1705.721946687,-1714.611239181,-1586.534142245 -gdb_29472,c1c[nH]c2c1c(c[nH]2)O,3.34359,1.61892,1.09132,3.154,73.32,-0.171,0.0503,0.2213,1025.4755,0.114857,-416.839712,-416.831938,-416.830994,-416.871567,29.905,-1584.5487037691,-1593.0025050171,-1601.299429015,-1481.4088144931 -gdb_29473,c1coc2c1c(c[nH]2)O,3.43517,1.61692,1.09942,0.8777,68.8,-0.1854,0.0303,0.2157,1004.5277,0.102427,-436.709475,-436.701932,-436.700988,-436.741472,28.312,-1515.094752631,-1522.8049557141,-1530.508883707,-1418.781533766 -gdb_29474,c1c(c2c([nH]1)[nH]cn2)O,3.3313,1.68848,1.12108,4.5773,69.24,-0.181,0.0328,0.2138,988.0335,0.103961,-432.896772,-432.889494,-432.88855,-432.928097,28.169,-1471.750195965,-1479.626061424,-1487.329989417,-1374.655100886 -gdb_29475,c1c(c2c([nH]1)ocn2)O,3.41995,1.68057,1.12684,2.3385,64.83,-0.1951,0.0091,0.2042,969.2465,0.091318,-452.765963,-452.758815,-452.75787,-452.797468,26.839,-1401.937309679,-1409.006198564,-1416.116503043,-1311.692730353 -gdb_29476,CC1=CCc2c1[nH]cc2,3.03865,1.63139,1.07558,1.7112,87.09,-0.1741,0.0089,0.183,1106.5435,0.149974,-364.864434,-364.856792,-364.855848,-364.89617,30.391,-1884.9993854601,-1896.2029311461,-1906.278843159,-1762.2925105461 -gdb_29477,CC1=CCc2c1[nH]cn2,3.14033,1.63157,1.08814,3.4293,82.2,-0.1883,-0.0011,0.1871,1079.6311,0.138594,-380.921011,-380.913604,-380.91266,-380.952619,29.035,-1771.8977908091,-1782.3596208571,-1791.842536865,-1655.4879687101 -gdb_29478,CC1=CCc2c1occ2,3.0381,1.67191,1.09295,0.6683,82.73,-0.189,-0.0068,0.1821,1079.6907,0.137465,-384.731428,-384.724041,-384.723097,-384.763087,28.937,-1813.8078619011,-1824.2828696381,-1833.765785646,-1697.7902329271 -gdb_29479,CC1=CCc2c1ocn2,3.13798,1.66778,1.10383,1.8801,77.99,-0.2044,-0.0187,0.1857,1054.4952,0.125984,-400.788274,-400.781073,-400.780128,-400.819831,27.739,-1700.8750671711,-1710.5776113291,-1719.466903823,-1591.1708062461 -gdb_29480,Cc1c[nH]c2c1CC=C2,3.14554,1.5783,1.06476,1.3147,87.37,-0.174,0.0046,0.1786,1115.586,0.149806,-364.862318,-364.854574,-364.85363,-364.894264,30.523,-1883.671576416,-1894.8111161841,-1904.887028197,-1761.096478392 -gdb_29481,Cc1c[nH]c2c1[nH]cc2,3.204,1.63759,1.09103,0.1477,82.59,-0.1687,0.0393,0.208,1075.8164,0.138803,-380.924769,-380.916886,-380.915941,-380.956733,30.638,-1774.2559696311,-1784.419105395,-1793.901393894,-1658.069540736 -gdb_29482,Cc1c[nH]c2c1[nH]cn2,3.32608,1.64012,1.10599,2.0206,78.02,-0.1833,0.0254,0.2087,1047.781,0.127793,-396.984431,-396.97694,-396.975996,-397.016102,28.947,-1663.090240245,-1672.6101792841,-1681.500099287,-1553.09732518 -gdb_29483,Cc1c[nH]c2c1occ2,3.20131,1.67716,1.10812,2.1814,78.38,-0.1831,0.0201,0.2032,1049.3575,0.126638,-400.79211,-400.78465,-400.783706,-400.823874,28.825,-1703.282191695,-1712.8222110221,-1721.712131025,-1593.707825133 -gdb_29484,Cc1c[nH]c2c1ocn2,3.32218,1.67574,1.12162,1.7245,73.93,-0.1983,0.003,0.2013,1022.8865,0.115375,-416.851356,-416.844155,-416.843211,-416.882949,27.417,-1591.8554185651,-1600.6687824701,-1608.965706468,-1488.551121931 -gdb_29485,Cc1coc2c1CC=C2,3.21096,1.57992,1.07291,1.2264,82.63,-0.1892,-0.011,0.1782,1096.2705,0.137427,-384.729484,-384.722074,-384.72113,-384.761193,29,-1812.5879844051,-1823.048559435,-1832.531475443,-1696.601730881 -gdb_29486,Cc1coc2c1[nH]cc2,3.2642,1.64221,1.10001,2.6288,78.11,-0.1835,0.0215,0.205,1055.9222,0.126813,-400.792491,-400.785139,-400.784194,-400.824046,28.717,-1703.5212726241,-1713.129062923,-1722.018355417,-1593.815756681 -gdb_29487,Cc1coc2c1[nH]cn2,3.39172,1.64816,1.11686,4.4162,73.53,-0.199,0.0077,0.2067,1027.2522,0.115645,-416.850633,-416.843586,-416.842641,-416.881999,27.148,-1591.4017295581,-1600.311729849,-1608.608026338,-1487.954988381 -gdb_29488,Cc1coc2c1occ2,3.26081,1.68012,1.11647,0.4066,74.02,-0.1989,0.0023,0.2011,1030.1776,0.114445,-420.657698,-420.650686,-420.649742,-420.68912,27.061,-1631.2083904821,-1640.140981097,-1648.437905095,-1528.156979975 -gdb_29489,Cc1coc2c1ocn2,3.38845,1.68174,1.13181,2.4922,69.57,-0.2154,-0.0148,0.2007,1003.1027,0.103088,-436.715309,-436.708512,-436.707567,-436.746604,25.736,-1518.7556401371,-1526.933964934,-1534.637265418,-1422.001909954 -gdb_29490,c1c(c2c([nH]1)C=CC2)N,3.18998,1.59759,1.07314,1.5821,84.38,-0.1643,0.0055,0.1698,1080.9745,0.138901,-380.905757,-380.898105,-380.897161,-380.937401,30.505,-1762.325768523,-1772.633858866,-1782.116774874,-1645.938536748 -gdb_29491,c1c[nH]c2c1[nH]cc2N,3.24726,1.65321,1.09873,1.0461,78.88,-0.1617,0.0409,0.2026,1043.3324,0.12774,-396.966273,-396.958361,-396.957416,-396.998279,30.547,-1651.695931823,-1660.9516895731,-1669.840982067,-1541.913232273 -gdb_29492,c1c(c2c([nH]1)nc[nH]2)N,3.37049,1.65645,1.11386,2.4948,74.4,-0.1751,0.027,0.2021,1015.0372,0.116744,-413.026014,-413.018541,-413.017597,-413.05757,28.891,-1540.579775648,-1549.2218295961,-1557.518753594,-1436.892071015 -gdb_29493,c1coc2c1[nH]cc2N,3.24363,1.69907,1.11675,2.2097,74.89,-0.1705,0.0217,0.1922,1015.51,0.115433,-416.83377,-416.826219,-416.825275,-416.865573,28.973,-1580.820045291,-1589.413781046,-1597.710705044,-1477.647525547 -gdb_29494,c1c(c2c([nH]1)nco2)N,3.36593,1.69771,1.13039,2.285,70.56,-0.1834,0.0044,0.1878,988.9647,0.104246,-432.893053,-432.885841,-432.884897,-432.924504,27.534,-1469.416489994,-1477.3337710471,-1485.03769904,-1372.400461049 -gdb_29495,c1c(c2c(o1)C=CC2)N,3.24895,1.60371,1.08245,1.9526,79.58,-0.18,-0.0099,0.1701,1060.6692,0.126659,-400.773418,-400.766196,-400.765252,-400.804746,28.842,-1691.552793467,-1701.242159936,-1710.132079939,-1581.704832981 -gdb_29496,c1c[nH]c2c1occ2N,3.30332,1.66324,1.10878,2.9332,74.54,-0.177,0.0252,0.2021,1022.1395,0.115998,-416.834581,-416.827397,-416.826453,-416.865822,28.5,-1581.3289550901,-1590.152986648,-1598.449910646,-1477.803775288 -gdb_29497,c1c(c2c(o1)nc[nH]2)N,3.43119,1.67059,1.12611,4.7778,70.08,-0.1908,0.0108,0.2016,993.0839,0.104792,-432.892914,-432.886029,-432.885085,-432.92397,26.965,-1469.3292662431,-1477.451742739,-1485.155670732,-1372.065371243 -gdb_29498,c1coc2c1occ2N,3.297,1.70727,1.12646,1.4668,70.62,-0.1883,0.0053,0.1935,995.3039,0.103553,-436.700176,-436.693317,-436.692372,-436.731257,26.994,-1509.25954644,-1517.398965679,-1525.102266163,-1412.371529331 -gdb_29499,c1c(c2c(o1)nco2)N,3.42462,1.70998,1.14224,3.238,66.31,-0.2021,-0.0124,0.1897,967.9475,0.09218,-452.75796,-452.751316,-452.750372,-452.788914,25.677,-1396.9153551521,-1404.300508573,-1411.411440561,-1306.325018367 -gdb_29500,c1coc2c1CN=C2N,3.27943,1.67378,1.11676,1.9669,74.49,-0.2103,-0.0137,0.1966,1017.4629,0.11602,-416.842809,-416.835975,-416.835031,-416.873798,27.235,-1586.492099142,-1595.5357588501,-1603.832682848,-1482.808787072 -gdb_29501,c1nc2c(o1)C(=NC2)N,3.38349,1.67374,1.12856,2.6713,70.02,-0.2246,-0.0271,0.1975,991.9007,0.104464,-432.898065,-432.891402,-432.890458,-432.928967,26.086,-1472.561565102,-1480.8233485961,-1488.527276589,-1375.201033716 -gdb_29502,c1c(c2c([nH]1)C=CC2)O,3.22495,1.59263,1.07317,1.3808,79.94,-0.1715,-0.0004,0.1711,1059.2777,0.126387,-400.78321,-400.775742,-400.774798,-400.814753,29.51,-1697.697361595,-1707.23236085,-1716.122280853,-1587.984315544 -gdb_29503,c1c[nH]c2c1[nH]cc2O,3.2766,1.65985,1.10174,1.0086,74.66,-0.1651,0.0389,0.2039,1019.7861,0.114751,-416.844242,-416.836228,-416.835284,-416.877296,29.943,-1587.391319539,-1595.694518627,-1603.991442625,-1485.0038135541 -gdb_29504,c1c(c2c([nH]1)nc[nH]2)O,3.39862,1.66445,1.11727,1.9959,70.23,-0.1796,0.0242,0.2038,991.08,0.103959,-432.903734,-432.896354,-432.89541,-432.935241,28.214,-1476.118913623,-1483.930773164,-1491.6347011571,-1379.1380251821 -gdb_29505,Cc1c[nH]c2c1CCC2,2.95118,1.49932,1.02291,1.5896,87.02,-0.1847,0.054,0.2387,1190.3585,0.173926,-366.067114,-366.05887,-366.057926,-366.099773,31.885,-2011.840289666,-2024.4431804221,-2035.705084445,-1876.3416437871 -gdb_29506,Cc1c[nH]c2c1CCN2,3.04072,1.51316,1.03667,1.3966,83.23,-0.1676,0.0587,0.2264,1158.0693,0.162452,-382.102538,-382.09436,-382.093415,-382.135082,31.5,-1885.464997138,-1897.2201232351,-1907.888403744,-1756.271561691 -gdb_29507,Cc1c[nH]c2c1CCO2,3.11265,1.51945,1.04238,0.4414,78.79,-0.1684,0.0654,0.2337,1136.1468,0.149592,-401.979899,-401.971698,-401.970754,-402.012691,30.837,-1820.778859382,-1831.6310000281,-1841.706912041,-1698.4786103001 -gdb_29508,Cc1c[nH]c2c1COC2,3.07595,1.50166,1.02849,2.6321,79.54,-0.1957,0.0451,0.2408,1143.0987,0.149628,-401.978423,-401.970248,-401.969304,-402.011364,30.373,-1819.8526560981,-1830.7211119781,-1840.797023991,-1697.6459058571 -gdb_29509,Cc1c[nH]c2c1NCC2,2.97206,1.54912,1.04459,2.1593,83.56,-0.1692,0.0514,0.2206,1153.0953,0.162445,-382.100929,-382.092708,-382.091764,-382.133613,31.474,-1884.455335157,-1896.1834783671,-1906.852386385,-1755.3497509701 -gdb_29510,Cc1c[nH]c2c1OCC2,2.99263,1.58501,1.05939,2.6625,79.82,-0.1737,0.0468,0.2205,1125.6519,0.14971,-401.977592,-401.969422,-401.968478,-402.010373,30.664,-1819.3311961191,-1830.2027895441,-1840.278701557,-1697.0240444381 -gdb_29511,Cc1c[nH]c2c1OCO2,3.16901,1.60114,1.08282,1.7271,71.8,-0.169,0.0472,0.2162,1070.7899,0.125486,-437.885534,-437.877662,-437.876718,-437.917835,29.466,-1625.2307397481,-1634.511597858,-1643.401517861,-1515.7373218471 -gdb_29512,Cc1coc2c1CCC2,3.00144,1.50234,1.02936,0.946,82.47,-0.2013,0.0301,0.2314,1171.3807,0.161567,-385.935407,-385.92746,-385.926516,-385.967924,30.393,-1941.463900298,-1953.364608483,-1964.033516501,-1812.613712274 -gdb_29513,Cc1coc2c1CCN2,3.1103,1.51943,1.04491,1.5446,79.2,-0.173,0.0423,0.2153,1137.5345,0.150188,-401.972376,-401.964541,-401.963597,-402.004662,30.01,-1816.0581091751,-1827.139918115,-1837.215830128,-1693.440340539 -gdb_29514,Cc1coc2c1CCO2,3.17112,1.52764,1.05192,2.2184,74.45,-0.1838,0.0403,0.2242,1115.6279,0.137392,-421.848432,-421.840573,-421.839629,-421.88123,29.167,-1750.5530721741,-1760.731268154,-1770.214184162,-1634.994152279 -gdb_29515,Cc1coc2c1COC2,3.13393,1.50412,1.03608,1.6709,75.17,-0.2126,0.0195,0.2321,1123.7158,0.137315,-421.844633,-421.836827,-421.835883,-421.877209,28.857,-1748.1691654831,-1758.3806194401,-1767.863535448,-1632.47093859 -gdb_29516,Cc1coc2c1NCC2,3.0344,1.55356,1.0527,1.4506,79.32,-0.1786,0.0291,0.2078,1132.4485,0.150261,-401.96882,-401.961017,-401.960073,-402.001102,29.841,-1813.8266871711,-1824.9285763991,-1835.004488412,-1691.206408499 -gdb_29517,Cc1coc2c1OCC2,3.03757,1.58733,1.06482,0.5826,75.41,-0.1892,0.0238,0.213,1107.6382,0.137405,-421.843953,-421.836133,-421.835188,-421.876572,29.062,-1747.7424593631,-1757.9451281941,-1767.427416693,-1632.071215357 -gdb_29518,Cc1coc2c1OCO2,3.22625,1.60564,1.09058,1.0792,67.48,-0.1825,0.0246,0.2071,1052.0123,0.113111,-457.750593,-457.743045,-457.742101,-457.782707,27.945,-1552.8249862741,-1561.420604556,-1569.717528554,-1449.951788323 -gdb_29519,c1c(c2c([nH]1)CCC2)N,2.9888,1.51742,1.03082,1.6818,83.51,-0.1688,0.0575,0.2263,1154.8475,0.162983,-382.110388,-382.102222,-382.101278,-382.142762,31.892,-1890.390942788,-1902.153598993,-1912.822507011,-1761.090830811 -gdb_29520,c1c(c2c([nH]1)NCC2)N,3.07859,1.53226,1.04468,0.7524,79.7,-0.1586,0.0624,0.221,1122.52,0.151479,-398.146068,-398.137939,-398.136995,-398.178385,31.53,-1764.176292564,-1775.0729863491,-1785.148898362,-1641.217786541 -gdb_29521,c1c(c2c([nH]1)OCC2)N,3.15084,1.5396,1.05118,1.2676,75.24,-0.1596,0.073,0.2326,1100.1745,0.138641,-418.023426,-418.015274,-418.01433,-418.055955,30.855,-1699.488272281,-1709.481980615,-1718.964896623,-1583.400362299 -gdb_29522,c1c(c2c([nH]1)COC2)N,3.11938,1.51821,1.03613,2.882,76.05,-0.1799,0.0489,0.2288,1108.1692,0.138687,-418.021465,-418.013372,-418.012428,-418.054132,30.367,-1698.257727132,-1708.288458497,-1717.771374505,-1582.256413392 -gdb_29523,c1c(c2c([nH]1)CCN2)N,3.00108,1.57397,1.05502,1.6708,79.96,-0.1679,0.0546,0.2225,1116.0723,0.151655,-398.144253,-398.136191,-398.135247,-398.176495,31.353,-1763.037363729,-1773.976100617,-1784.05201263,-1640.031794531 -gdb_29524,c1c(c2c([nH]1)CCO2)N,3.0264,1.60749,1.0686,2.311,76.23,-0.1715,0.0483,0.2198,1089.9177,0.138707,-418.019369,-418.01126,-418.010316,-418.051858,30.702,-1696.942468268,-1706.963159489,-1716.446075497,-1580.829457926 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-gdb_29533,c1c(c2c([nH]1)CCC2)O,3.01866,1.51313,1.03104,1.8767,79.13,-0.1782,0.0526,0.2308,1132.501,0.150452,-401.988039,-401.980066,-401.979121,-402.02028,30.91,-1825.886782642,-1836.8819953401,-1846.957279844,-1703.240776101 -gdb_29534,c1c(c2c([nH]1)NCC2)O,3.10906,1.52832,1.04512,1.9852,75.34,-0.1657,0.0576,0.2233,1099.9804,0.138957,-418.023498,-418.015559,-418.014615,-418.055691,30.547,-1699.5334529291,-1709.6608206801,-1719.143736688,-1583.2346999231 -gdb_29535,c1c(c2c([nH]1)OCC2)O,3.18273,1.53536,1.05134,1.6032,70.91,-0.1665,0.0678,0.2343,1077.6984,0.126038,-437.90056,-437.892546,-437.891602,-437.933063,29.919,-1634.659689982,-1643.8514418141,-1652.741361817,-1525.293028899 -gdb_29536,c1c(c2c([nH]1)COC2)O,3.15585,1.51137,1.03523,1.4882,71.73,-0.1894,0.0436,0.233,1086.5973,0.12601,-437.898462,-437.890446,-437.889502,-437.931325,29.456,-1633.3431761,-1642.533672914,-1651.423592917,-1524.2024182571 -gdb_29537,c1c(c2c([nH]1)CCN2)O,3.03206,1.56854,1.0559,2.4162,75.48,-0.1756,0.0499,0.2255,1093.9144,0.139279,-418.021303,-418.013549,-418.012605,-418.053242,30.242,-1698.156070674,-1708.39952759,-1717.882443598,-1581.697930382 -gdb_29538,c1c(c2c([nH]1)CCO2)O,3.05952,1.60115,1.06816,2.7604,71.71,-0.1781,0.0453,0.2234,1068.7394,0.126209,-437.896734,-437.888861,-437.887917,-437.928982,29.711,-1632.258840548,-1641.539071149,-1650.428991152,-1522.7321646701 -gdb_29539,c1c(c2c([nH]1)OCO2)O,3.24345,1.62072,1.09382,1.5301,64.04,-0.1738,0.0442,0.2181,1012.4764,0.102014,-473.80458,-473.797025,-473.796081,-473.836411,28.402,-1438.098143313,-1445.8001887791,-1453.504116772,-1341.424734282 -gdb_29540,[O-]C1=COC2=C1C[NH2+]C2,3.10805,1.53102,1.05278,13.1824,79.59,-0.1153,-0.0198,0.0955,1081.0301,0.126623,-437.810259,-437.802855,-437.801911,-437.842322,28.254,-1577.994999773,-1587.569532095,-1596.459452098,-1468.35223473 -gdb_29541,CC1=CCc2n1ccc2,3.02039,1.73929,1.11899,1.8394,86,-0.196,0.0051,0.2011,1072.0464,0.149878,-364.868479,-364.861038,-364.860094,-364.900069,29.683,-1887.537659365,-1898.8673343601,-1908.943246373,-1764.739168137 -gdb_29542,CC1=CCc2n1cnc2,3.07495,1.73599,1.12501,3.9833,81.02,-0.2131,-0.0079,0.2052,1049.3005,0.138836,-380.925159,-380.917947,-380.917003,-380.956645,28.188,-1774.5006981411,-1785.0848924441,-1794.567808452,-1658.0143199441 -gdb_29543,CC1=CCc2n1ccn2,3.11626,1.74395,1.13388,3.7399,80.77,-0.2099,-0.0068,0.203,1044.7219,0.138525,-380.927301,-380.920055,-380.91911,-380.958785,28.42,-1775.844822419,-1786.4076814161,-1795.889969915,-1659.357189204 -gdb_29544,Cc1coc2n1ccn2,3.34691,1.76151,1.16246,4.6969,72.3,-0.2167,0.0089,0.2255,994.6697,0.1152,-416.851277,-416.844383,-416.843438,-416.882478,26.692,-1591.805845354,-1600.811854522,-1609.108151011,-1488.255565192 -gdb_29545,c1cn2c(coc2n1)N,3.39328,1.78848,1.17406,5.3546,68.85,-0.2085,0.0176,0.2261,961.0357,0.104235,-432.8939,-432.887135,-432.886191,-432.924864,26.565,-1469.947990117,-1478.145767693,-1485.849695686,-1372.626364289 -gdb_29546,c1cn2c(coc2n1)O,3.42174,1.79795,1.17864,4.88,64.82,-0.2144,0.0158,0.2302,938.4045,0.091576,-452.768706,-452.762101,-452.761157,-452.799559,25.674,-1403.6585668661,-1411.068193138,-1418.179125126,-1313.004851672 -gdb_29547,CC1=CCc2c1c[nH]c2,3.07194,1.59277,1.06265,1.6955,86.55,-0.1852,0.018,0.2033,1115.0701,0.150223,-364.866004,-364.858415,-364.857471,-364.897661,30.322,-1885.98457459,-1897.2213782531,-1907.297290266,-1763.2281264651 -gdb_29548,CC1=CCc2c1coc2,3.10237,1.58902,1.06459,1.1174,81.89,-0.2039,-0.001,0.2028,1097.0051,0.137913,-384.732793,-384.725527,-384.724583,-384.76429,28.727,-1814.6644116861,-1825.2153480121,-1834.69826402,-1698.5451262541 -gdb_29549,c1c2c(co1)C(=NC2)N,3.35329,1.59347,1.08844,1.7627,73.68,-0.218,-0.0108,0.2072,1033.1258,0.116284,-416.843486,-416.836699,-416.835755,-416.874437,27.153,-1586.916922735,-1595.990075366,-1604.286999364,-1483.209765323 -gdb_29550,CC1=CCn2c1ccc2,3.13379,1.65058,1.09586,1.6783,87.42,-0.1825,-0.0029,0.1797,1091.4016,0.150169,-364.869202,-364.861715,-364.860771,-364.900932,29.539,-1887.991348372,-1899.2921579531,-1909.368069966,-1765.2807084041 -gdb_29551,CC1=CCn2c1ncc2,3.13372,1.71683,1.12464,3.452,82.15,-0.2006,-0.0149,0.1857,1054.7933,0.138929,-380.928802,-380.921497,-380.920553,-380.960484,28.212,-1776.7867134281,-1787.3125493941,-1796.795465402,-1660.423326995 -gdb_29552,CC1=CCn2c1cnc2,3.19625,1.64576,1.10126,3.8263,82.29,-0.2005,-0.014,0.1865,1068.5197,0.139142,-380.926068,-380.918823,-380.917879,-380.957654,28.063,-1775.071103822,-1785.634590328,-1795.117506336,-1658.647476525 -gdb_29553,Cc1c[nH]cc(c1=O)C,2.34016,1.75381,1.01489,5.7944,83.32,-0.2071,-0.0061,0.201,1161.2982,0.148622,-402.026151,-402.017412,-402.016468,-402.059343,32.692,-1849.8024056501,-1860.316946454,-1870.392858467,-1727.753160168 -gdb_29554,Cc1c[nH]cc(c1=O)N,2.34774,1.80719,1.02869,5.4683,81.44,-0.1852,-0.0058,0.1795,1121.7977,0.138052,-418.077511,-418.069149,-418.068205,-418.110037,32.322,-1733.4270965461,-1743.28902799,-1752.771943998,-1617.337304037 -gdb_29555,Cc1c[nH]cc(c1=O)O,2.3723,1.77985,1.02325,6.9538,76.63,-0.1981,-0.0087,0.1895,1109.0666,0.12514,-437.943594,-437.935297,-437.934353,-437.976155,31.541,-1661.6639122881,-1670.678079073,-1679.567999076,-1552.333646727 -gdb_29556,Cc1cocc(c1=O)C,2.35891,1.75947,1.02036,3.0041,78.09,-0.2344,-0.031,0.2034,1142.0384,0.135974,-421.890042,-421.881533,-421.880589,-421.923125,31.389,-1776.6637216641,-1786.434036794,-1795.916952802,-1661.2836418341 -gdb_29557,Cc1cocc(c1=O)N,2.36624,1.81413,1.03445,2.7307,76.18,-0.2087,-0.0305,0.1782,1102.511,0.125333,-437.940443,-437.932293,-437.931349,-437.972885,31.069,-1659.6866314291,-1668.793042037,-1677.68296204,-1550.2816922971 -gdb_29558,CC1=COC=C([O-])C1=[NH2+],2.34916,1.84185,1.03909,5.2172,80.19,-0.1805,-0.0446,0.1359,1093.8235,0.124683,-437.922461,-437.914305,-437.91336,-437.954785,31.188,-1648.4027645911,-1657.505410145,-1666.394702639,-1538.923779397 -gdb_29559,Cc1cocc(c1=O)O,2.38846,1.78959,1.0295,4.154,71.51,-0.2277,-0.0338,0.1939,1089.2758,0.112584,-457.807106,-457.799096,-457.798152,-457.839543,30.063,-1588.2874023911,-1596.5931115151,-1604.890035513,-1485.616889847 -gdb_29560,c1c(c(=O)c(c[nH]1)N)N,2.35782,1.85548,1.04114,5.4428,79.27,-0.1743,-0.0067,0.1676,1084.3335,0.127431,-434.126888,-434.11884,-434.117896,-434.158828,31.974,-1615.807437095,-1624.977226112,-1633.867146115,-1505.727298279 -gdb_29561,NC1=CNC=C(O)C1=N,2.36623,1.82545,1.0317,5.5385,79.93,-0.1635,0.0042,0.1676,1088.7518,0.126509,-434.097942,-434.089624,-434.088679,-434.130198,32.551,-1597.643561581,-1606.643923168,-1615.533215662,-1487.761715609 -gdb_29562,c1c(c(=O)c(c[nH]1)O)N,2.38149,1.83166,1.03662,6.6412,74.67,-0.1806,-0.0093,0.1713,1070.4304,0.114407,-453.994148,-453.986144,-453.9852,-454.026149,31.293,-1544.78283093,-1553.0916775991,-1561.388601597,-1441.478534296 -gdb_29563,c1c(c(=O)c(co1)N)N,2.37548,1.86454,1.04721,2.9047,73.99,-0.199,-0.0312,0.1678,1065.0231,0.114659,-453.989099,-453.981259,-453.980315,-454.020981,30.743,-1541.6145379891,-1550.026296134,-1558.323220132,-1438.235567784 -gdb_29564,NC1=COC=C([O-])C1=[NH2+],2.35939,1.87773,1.04893,5.6916,77.47,-0.1799,-0.0476,0.1323,1060.4565,0.114142,-453.966985,-453.959149,-453.958205,-453.998927,30.554,-1527.7378039631,-1536.152072144,-1544.448996142,-1424.396484298 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-gdb_29613,c1c(c(co1)NC=N)N,2.99048,1.30171,0.9104,3.6053,75.01,-0.1947,0.0198,0.2146,1217.0527,0.126354,-434.083748,-434.07541,-434.074465,-434.116891,31.084,-1588.7366988351,-1597.724510242,-1606.613802736,-1479.411453346 -gdb_29614,c1c(c(co1)NC=O)N,3.00905,1.30353,0.91316,4.7002,70.16,-0.2102,0.0046,0.2148,1191.4298,0.114031,-453.985703,-453.977548,-453.976603,-454.018823,29.874,-1539.483517425,-1547.697610235,-1555.993906724,-1436.881403362 -gdb_29615,NC1=COC=C1OC=N,3.26357,1.1468,0.86934,1.5093,70.93,-0.2056,0.01,0.2156,1260.8075,0.113036,-453.949151,-453.940818,-453.939873,-453.982873,30.323,-1516.546808457,-1524.649204665,-1532.945501154,-1414.322454812 -gdb_29616,c1c(c(co1)OC=O)N,3.25425,1.14648,0.87634,2.9578,65.78,-0.2126,-0.0059,0.2067,1229.6857,0.100698,-473.851959,-473.843788,-473.842844,-473.885571,29.34,-1467.8288922241,-1475.144392146,-1482.848320139,-1372.273076722 -gdb_29617,c1c(c(c[nH]1)O)CC=O,2.94072,1.12206,0.87834,4.9728,72.76,-0.2012,-0.0064,0.1949,1275.1601,0.1236,-437.922732,-437.913859,-437.912915,-437.957877,31.824,-1648.57281953,-1657.225541131,-1666.115461134,-1540.864037225 -gdb_29618,c1c(c(c[nH]1)O)NC=N,3.02568,1.29179,0.90529,2.2659,75.89,-0.1778,0.0364,0.2142,1217.935,0.125577,-434.093517,-434.084689,-434.083744,-434.127117,32.508,-1594.8668342561,-1603.547166253,-1612.436458747,-1485.8283603801 -gdb_29619,c1c(c(c[nH]1)O)NC=O,3.04349,1.29565,0.90877,4.1906,71.02,-0.1948,0.0211,0.216,1190.8587,0.113439,-453.996593,-453.988065,-453.987121,-454.029979,31.122,-1546.3170904351,-1554.297122388,-1562.594046386,-1443.8818937661 -gdb_29620,OC1=CNC=C1OC=N,3.25054,1.42306,1.00983,2.6784,71.28,-0.1835,0.003,0.1865,1103.9219,0.113883,-453.969269,-453.961529,-453.960585,-454.001887,29.539,-1529.171034519,-1537.6455435641,-1545.942467562,-1426.2539109381 -gdb_29621,c1c(c(c[nH]1)OC=O)O,3.27557,1.14476,0.8764,4.3772,65.87,-0.2086,-0.0024,0.2062,1227.8299,0.100615,-473.862907,-473.854667,-473.853723,-473.896351,29.832,-1474.6988607561,-1481.9710625571,-1489.67499055,-1379.037623742 -gdb_29622,OC1=COC=C1OC=N,3.30581,1.41937,1.00003,3.5924,67.09,-0.2014,-0.0135,0.1879,1090.4393,0.101588,-473.835795,-473.828428,-473.827484,-473.868578,27.743,-1457.6858367481,-1465.505853906,-1473.209781899,-1361.609816285 -gdb_29623,c1c(c(co1)OC=O)O,3.30922,1.14066,0.87184,1.6887,61.93,-0.2287,-0.0172,0.2115,1214.5986,0.088295,-493.727391,-493.719542,-493.718597,-493.760526,28.125,-1401.9322896071,-1408.561294683,-1415.671599162,-1312.8147164451 -gdb_29624,CN1C(=N)C=CN=C1O,2.40959,1.97116,1.09153,1.4413,75.85,-0.2087,-0.0213,0.1874,1046.5954,0.127163,-434.125264,-434.117494,-434.11655,-434.157651,29.503,-1614.788362479,-1624.132598998,-1633.022519001,-1504.988720186 -gdb_29625,CN1C(=N)C=NC=C1O,2.34287,1.98042,1.08038,3.0152,77.91,-0.1953,-0.0366,0.1587,1053.9338,0.126009,-434.098583,-434.090588,-434.089644,-434.131116,30.299,-1598.04579485,-1607.248841844,-1616.138761847,-1488.337768871 -gdb_29626,CN1C(=N)N=CN=C1C,2.44792,1.92515,1.09223,3.4238,78.68,-0.2272,-0.0482,0.179,1073.0942,0.138236,-414.241028,-414.232828,-414.231883,-414.274047,30.332,-1675.16037586,-1685.123336253,-1694.605624752,-1559.019755122 -gdb_29627,CN1C(=N)N=CN=C1O,2.4793,1.99609,1.11343,3.1623,71.09,-0.2298,-0.0364,0.1934,1014.584,0.115635,-450.185619,-450.177964,-450.177019,-450.218087,28.345,-1504.05749683,-1512.584716631,-1520.88101312,-1400.686056733 -gdb_29628,Cc1cccc(=O)n1C,2.31828,1.88153,1.05226,4.2031,83.54,-0.2057,-0.0313,0.1744,1118.5482,0.148784,-402.029068,-402.02067,-402.019726,-402.062228,31.608,-1851.632849403,-1862.361370776,-1872.437282789,-1729.563523633 -gdb_29629,Cn1c(cccc1=O)N,2.34146,1.92454,1.06471,5.2497,80.82,-0.1915,-0.0169,0.1746,1083.0415,0.138151,-418.082113,-418.074077,-418.073133,-418.114302,31.399,-1736.314892964,-1746.381392342,-1755.86430835,-1620.013629922 -gdb_29630,Cn1c(cccc1=O)O,2.34822,1.94095,1.06977,4.9378,76.04,-0.2024,-0.023,0.1794,1061.214,0.125567,-437.961477,-437.953529,-437.952585,-437.993897,30.266,-1672.885655735,-1682.118823161,-1691.008743164,-1563.466911405 -gdb_29631,Cc1nccc(=O)n1C,2.38533,1.90529,1.07346,2.8619,78.16,-0.2336,-0.04,0.1935,1085.2675,0.137185,-418.088039,-418.07976,-418.078816,-418.121174,30.554,-1740.033511298,-1749.947525989,-1759.430441997,-1624.32587177 -gdb_29632,Cn1c(=O)ccnc1N,2.41428,1.95159,1.08763,4.0879,75.27,-0.2183,-0.0233,0.195,1049.0147,0.126961,-434.148292,-434.14046,-434.139516,-434.180378,30.111,-1629.2386397311,-1638.543970692,-1647.433890695,-1519.250117229 -gdb_29633,Cc1cncc(=O)n1C,2.33021,1.91433,1.06497,4.6086,79.77,-0.2195,-0.0531,0.1664,1091.6297,0.136977,-418.072425,-418.06415,-418.063206,-418.105426,30.659,-1730.235585772,-1740.152110499,-1749.635026507,-1614.443860038 -gdb_29634,Cn1c(cncc1=O)N,2.35378,1.95987,1.07806,5.7656,77.42,-0.2039,-0.0403,0.1636,1055.9996,0.126236,-434.124773,-434.116834,-434.115889,-434.156952,30.451,-1614.48025556,-1623.718443058,-1632.607735552,-1504.550091395 -gdb_29635,Cc1ncnc(=O)n1C,2.45931,1.92767,1.09547,5.145,73.07,-0.2591,-0.0584,0.2007,1053.2244,0.12538,-434.143509,-434.135262,-434.134318,-434.177058,29.566,-1626.237264184,-1635.28217891,-1644.172098913,-1517.166787349 -gdb_29636,Cn1c(ncnc1=O)N,2.48618,1.97923,1.11022,6.5683,70.12,-0.2457,-0.0352,0.2105,1016.7071,0.115067,-450.207273,-450.199392,-450.198448,-450.239624,29.314,-1517.645576716,-1526.030979483,-1534.327903481,-1414.200718066 -gdb_29637,Cc1ccnc(=O)n1C,2.39791,1.8972,1.07342,6.2065,78.78,-0.2271,-0.0494,0.1776,1086.0579,0.13691,-418.081226,-418.072853,-418.071909,-418.114991,30.603,-1735.7582924811,-1745.6133213261,-1755.096237334,-1620.445983623 -gdb_29638,Cn1c(ccnc1=O)N,2.42028,1.94426,1.08639,7.4856,75.86,-0.214,-0.0295,0.1845,1050.2335,0.126337,-434.137939,-434.129958,-434.129013,-434.170253,30.504,-1622.742039054,-1631.953871174,-1640.843163668,-1512.896588604 -gdb_29639,CN1C(=N)OC(C)=C1C,2.31662,1.66198,0.98561,3.6617,81.66,-0.1772,0.0408,0.218,1211.8047,0.158035,-419.250866,-419.240988,-419.240044,-419.286102,35.013,-1841.866299327,-1852.554032615,-1863.222940633,-1714.106094436 -gdb_29640,CN1C(=N)OC(C)=C1O,2.3878,1.6676,0.99687,3.3378,74.42,-0.1804,0.0401,0.2205,1161.9786,0.134395,-455.170505,-455.160915,-455.15997,-455.20505,33.87,-1655.105815729,-1664.196538612,-1673.678827111,-1540.026940219 -gdb_29641,CN1C(=N)OC(N)=C1C,2.35415,1.66593,0.99291,2.8573,77.58,-0.1785,0.0403,0.2188,1179.6738,0.147279,-435.2972,-435.287565,-435.28662,-435.331976,34.605,-1722.337129989,-1732.288167711,-1742.363452215,-1600.665644925 -gdb_29642,CN1C(=N)OC(N)=C1N,2.41132,1.67307,1.00164,3.5912,74.26,-0.1708,0.0534,0.2242,1148.815,0.136971,-451.342388,-451.33315,-451.332206,-451.376162,33.969,-1602.088835337,-1611.399813879,-1620.882729887,-1486.165960222 -gdb_29643,CN1C(=N)OC(N)=C1O,2.45077,1.67259,1.00579,3.5505,70.06,-0.1756,0.0567,0.2324,1127.4601,0.124371,-471.220012,-471.210815,-471.20987,-471.255333,32.953,-1537.567732448,-1546.015886115,-1554.905178609,-1429.353177889 -gdb_29644,CN1C(=N)OC(O)=C1C,2.35194,1.68278,0.99484,2.7777,73.42,-0.1754,0.0491,0.2244,1156.363,0.134473,-455.171754,-455.162189,-455.161245,-455.206356,33.887,-1655.88957447,-1664.995985078,-1674.478901086,-1540.846466973 -gdb_29645,CN1C(=N)OC(O)=C1N,2.3972,1.68861,1.00243,3.5483,69.85,-0.1713,0.0487,0.22,1127.1771,0.123835,-471.214416,-471.205089,-471.204145,-471.248555,33.405,-1534.056192084,-1542.422769581,-1551.312689584,-1425.099921887 -gdb_29646,CN1C(=N)OC(O)=C1O,2.42578,1.69378,1.00641,3.5753,65.66,-0.175,0.0411,0.2161,1105.4664,0.111241,-491.089744,-491.080556,-491.079612,-491.124131,32.537,-1468.094328531,-1475.659577035,-1483.956501033,-1366.031244699 -gdb_29647,Cc1c(n(c(=O)[nH]1)C)C,2.35599,1.61058,0.97409,4.0028,80.2,-0.179,0.0484,0.2274,1216.6392,0.158835,-419.285935,-419.276127,-419.275183,-419.320282,35.161,-1863.872412448,-1874.604071366,-1885.272979384,-1735.554352056 -gdb_29648,Cc1c(n(c(=O)[nH]1)C)N,2.39736,1.62008,0.98172,4.7632,76.71,-0.171,0.0551,0.2261,1187.2001,0.1477,-435.329486,-435.319624,-435.31868,-435.363952,35.069,-1742.596885563,-1752.405478742,-1762.481390755,-1620.730872709 -gdb_29649,Cc1c(n(c(=O)[nH]1)C)O,2.42045,1.61963,0.98497,3.6174,72.74,-0.1806,0.0467,0.2273,1166.8476,0.134957,-455.20619,-455.196507,-455.195563,-455.240482,34.191,-1677.498474394,-1686.53083894,-1696.013754948,-1562.260839107 -gdb_29650,Cc1c([nH]c(=O)n1C)N,2.37421,1.62469,0.97999,4.7397,76.23,-0.1721,0.0537,0.2258,1184.5236,0.147881,-435.3287,-435.319002,-435.318057,-435.362907,34.889,-1742.103663489,-1752.015168144,-1762.090452648,-1620.075125804 -gdb_29651,Cn1c(c([nH]c1=O)N)N,2.44564,1.62168,0.98871,4.1243,72.63,-0.1688,0.0609,0.2297,1154.4397,0.137029,-451.374166,-451.364574,-451.363629,-451.408329,34.535,-1622.029816339,-1631.118656695,-1640.600945194,-1506.351042225 -gdb_29652,Cn1c(c([nH]c1=O)N)O,2.479,1.62492,0.99307,4.2635,68.49,-0.1738,0.0573,0.2311,1132.8127,0.124645,-471.252126,-471.24276,-471.241816,-471.286275,33.434,-1557.719556474,-1566.06166112,-1574.951581123,-1448.769561367 -gdb_29653,Cc1c([nH]c(=O)n1C)O,2.39308,1.62386,0.98214,3.5827,72.01,-0.181,0.0457,0.2267,1161.8257,0.135024,-455.204917,-455.195365,-455.194421,-455.238977,34.11,-1676.699655437,-1685.814223662,-1695.29713967,-1561.316438062 -gdb_29654,Cn1c(c([nH]c1=O)O)N,2.43016,1.6361,0.98968,4.0129,68.42,-0.1722,0.0454,0.2176,1132.1165,0.124302,-471.247475,-471.238091,-471.237147,-471.281345,33.686,-1554.801012115,-1563.131821599,-1572.021741602,-1445.675941997 -gdb_29655,Cn1c(c([nH]c1=O)O)O,2.45071,1.64366,0.99342,4.0428,64.34,-0.1761,0.0383,0.2144,1110.807,0.111771,-491.123384,-491.114228,-491.113284,-491.157049,32.785,-1489.203731291,-1496.789060083,-1505.085984081,-1386.687585961 -gdb_29656,Cc1c(oc(=O)n1C)C,2.33246,1.66408,0.98921,5.0282,76.09,-0.1992,0.0345,0.2337,1190.2614,0.146462,-439.160548,-439.151056,-439.150112,-439.194791,33.631,-1797.46187996,-1807.503278978,-1817.579190991,-1675.816122765 -gdb_29657,Cc1c(n(c(=O)o1)C)N,2.37192,1.67584,0.99715,5.619,72.73,-0.1899,0.0433,0.2332,1160.606,0.135554,-455.204165,-455.194766,-455.193822,-455.238275,33.369,-1676.227768669,-1685.438345771,-1694.921261779,-1560.875926744 -gdb_29658,Cc1c(oc(=O)n1C)N,2.37044,1.66811,0.99657,4.0398,72.05,-0.2011,0.0338,0.2348,1158.1625,0.135604,-455.206967,-455.197669,-455.196725,-455.240906,33.269,-1677.9860488871,-1687.260004398,-1696.742920406,-1562.526902923 -gdb_29659,Cn1c(c(oc1=O)N)N,2.41936,1.67902,1.00512,4.7034,68.71,-0.1889,0.0465,0.2354,1127.5183,0.125115,-471.251915,-471.242909,-471.241965,-471.285443,32.717,-1557.587152075,-1566.155159961,-1575.045079964,-1448.247473879 -gdb_29660,Cn1c(c(oc1=O)N)O,2.44614,1.6837,1.00906,4.3624,64.72,-0.1948,0.0474,0.2422,1106.434,0.112725,-491.129279,-491.120508,-491.119564,-491.162746,31.628,-1492.9028968461,-1500.729816603,-1509.0267406011,-1390.262504734 -gdb_29661,Cc1c(oc(=O)n1C)O,2.35939,1.68968,0.99766,3.6954,67.99,-0.1923,0.0479,0.2401,1135.3488,0.122731,-475.08225,-475.072903,-475.071959,-475.116471,32.622,-1611.995947429,-1620.350602255,-1629.240522258,-1503.451323136 -gdb_29662,Cn1c(c(oc1=O)O)N,2.39459,1.69888,1.00555,4.4517,64.4,-0.189,0.045,0.234,1106.3991,0.111813,-491.124584,-491.115323,-491.114379,-491.15891,32.272,-1489.9567420911,-1497.476182438,-1505.773106436,-1387.85538021 -gdb_29663,CN1C(=N)OC=C1C#C,3.41942,1.35334,0.97552,2.8185,79.01,-0.1946,-0.022,0.1726,1140.1704,0.111619,-416.798635,-416.789922,-416.788978,-416.832841,31.348,-1558.772516576,-1566.637086873,-1574.934010871,-1457.107900959 -gdb_29664,CN1C(=N)OC=C1C#N,3.41576,1.35929,0.97843,1.5896,72.92,-0.2169,-0.0471,0.1699,1113.7721,0.101296,-432.900348,-432.891966,-432.891022,-432.934866,29.193,-1473.994168149,-1481.177263672,-1488.881191665,-1378.902709307 -gdb_29665,Cn1c(c[nH]c1=O)C#C,3.41328,1.34781,0.97219,2.9724,78.53,-0.1951,-0.013,0.1821,1137.325,0.112518,-416.838784,-416.830186,-416.829242,-416.872025,31.435,-1583.966375417,-1591.903109249,-1600.200033247,-1481.696213615 -gdb_29666,Cn1c(coc1=O)C#C,3.45052,1.35422,0.97854,4.2649,73.25,-0.2168,-0.0287,0.1881,1118.0486,0.10004,-436.70798,-436.699662,-436.698718,-436.741167,29.935,-1514.1566266761,-1521.380510284,-1529.084438277,-1418.590143521 -gdb_29667,Cn1c(coc1=O)C#N,3.43861,1.36066,0.98095,0.4317,67.4,-0.243,-0.054,0.189,1092.3961,0.089774,-452.808956,-452.801004,-452.80006,-452.841999,27.785,-1428.9158041161,-1435.480175765,-1442.591107753,-1339.636333632 -gdb_29668,CN1C(=N)OC=C1C=O,3.20362,1.40331,0.98184,2.6004,73.94,-0.2116,-0.0655,0.1462,1122.5623,0.112478,-453.979688,-453.971351,-453.970407,-454.013174,29.694,-1535.70905079,-1543.808936962,-1552.10586096,-1433.336605021 -gdb_29669,Cn1c(c[nH]c1=O)C=O,3.18843,1.41219,0.98473,3.8138,73.15,-0.2155,-0.0538,0.1616,1113.8801,0.113412,-454.021573,-454.013313,-454.012368,-454.054721,29.609,-1561.992265255,-1570.14046962,-1578.436766109,-1459.407721444 -gdb_29670,Cn1c(coc1=O)C=O,3.22809,1.41744,0.99107,2.5685,67.74,-0.2368,-0.071,0.1658,1094.5678,0.100734,-473.8886,-473.880531,-473.879587,-473.921739,28.372,-1490.821449493,-1498.200955333,-1505.904883326,-1394.968822234 -gdb_29671,CN1C(=O)NC=CC1=N,2.36541,1.98734,1.08726,3.9575,75.01,-0.2267,-0.026,0.2007,1048.9562,0.127323,-434.144299,-434.136433,-434.135489,-434.176742,29.673,-1626.732996294,-1636.016991949,-1644.906911952,-1516.968494505 -gdb_29672,CN1C(=O)OC=CC1=N,2.40288,2.00191,1.09954,3.3673,70.52,-0.2527,-0.0392,0.2135,1026.5904,0.114397,-454.010002,-454.002283,-454.001339,-454.042515,28.51,-1554.731358616,-1563.21904535,-1571.515969348,-1451.74834659 -gdb_29673,CN1C(=N)NC=CC1=O,2.35739,1.98589,1.08515,4.9907,75.05,-0.227,-0.0299,0.1971,1050.4318,0.126819,-434.136462,-434.128502,-434.127557,-434.16894,30.063,-1621.815208261,-1631.04021807,-1639.929510564,-1512.072669287 -gdb_29674,CN1C(=N)NC=NC1=O,2.42906,2.00989,1.10743,5.4817,70.38,-0.2513,-0.0423,0.2091,1018.5625,0.115233,-450.195049,-450.187234,-450.18629,-450.227681,28.757,-1509.9749067,-1518.401725061,-1526.698649059,-1406.706378079 -gdb_29675,CN1C(=N)OC=CC1=N,2.38559,1.99321,1.0933,3.2579,76.05,-0.2353,-0.0328,0.2025,1048.024,0.126286,-434.102492,-434.094502,-434.093558,-434.135498,29.705,-1600.498727531,-1609.70491207,-1618.594832073,-1491.087513309 -gdb_29676,CN1C(=N)OC=CC1=O,2.39577,1.99751,1.09675,2.8322,70.55,-0.2486,-0.044,0.2046,1027.9139,0.11406,-454.005867,-453.99811,-453.997166,-454.038375,28.716,-1552.136608901,-1560.600450293,-1568.897374291,-1449.15045933 -gdb_29677,CN1C(=N)OC=NC1=N,2.45287,2.01786,1.11481,2.3121,71.66,-0.245,-0.0455,0.1995,1016.6483,0.114682,-450.165915,-450.158004,-450.15706,-450.199341,28.564,-1491.693059494,-1500.059636991,-1508.356560989,-1388.922773019 -gdb_29678,CN1C(=N)OC=NC1=O,2.4618,2.02618,1.11919,3.11,66.02,-0.2667,-0.0574,0.2093,996.6315,0.1024,-470.065871,-470.058209,-470.057265,-470.098558,27.592,-1441.185487593,-1448.819762087,-1456.52369008,-1344.6890361 -gdb_29679,Cn1c(=O)cc[nH]c1=O,2.37379,1.98914,1.08962,3.6816,69.62,-0.2477,-0.0374,0.2103,1029.6836,0.114872,-454.047912,-454.040094,-454.03915,-454.080581,28.755,-1578.520224806,-1586.945788149,-1595.242712147,-1475.635104184 -gdb_29680,CN1C(=O)NC=NC1=N,2.43175,2.01197,1.1086,3.1173,70.52,-0.2456,-0.0387,0.2069,1017.2445,0.115743,-450.205196,-450.19747,-450.196526,-450.237713,28.449,-1516.342240523,-1524.824907185,-1533.121831183,-1413.001548367 -gdb_29681,Cn1c(=O)[nH]cnc1=O,2.44244,2.01463,1.11168,3.7383,65.05,-0.2753,-0.0506,0.2247,998.2711,0.103156,-470.105219,-470.097491,-470.096547,-470.138269,27.544,-1465.876711725,-1473.469570625,-1481.173498618,-1369.608045999 -gdb_29682,Cn1c(=O)ccoc1=O,2.40702,2.00708,1.10202,2.0089,65.25,-0.2778,-0.0522,0.2256,1007.4569,0.101917,-473.91228,-473.904631,-473.903686,-473.944845,27.659,-1505.6808626131,-1513.323922233,-1521.027222717,-1409.468045188 -gdb_29683,CN1C(=O)OC=NC1=N,2.46409,2.03026,1.12089,1.4629,66.18,-0.2671,-0.0525,0.2146,995.5637,0.1028,-470.07273,-470.065126,-470.064182,-470.105322,27.404,-1445.489571824,-1453.16024184,-1460.8641698331,-1348.933506976 -gdb_29684,Cn1c(=O)ncoc1=O,2.47195,2.03563,1.12421,1.1651,60.8,-0.2946,-0.0661,0.2286,976.6341,0.090215,-489.971417,-489.963843,-489.962899,-490.004262,26.568,-1394.185691002,-1400.986633544,-1408.097565532,-1304.525950064 -gdb_29685,Cc1cc(n(c1C)C)C,2.33629,1.51208,0.93944,1.8564,92.66,-0.1793,0.0524,0.2317,1316.4567,0.19273,-367.268936,-367.258224,-367.257279,-367.305616,37.934,-2138.14279115,-2150.974095182,-2163.421363706,-1991.796397188 -gdb_29686,Cc1cc(n(c1N)C)C,2.40791,1.50634,0.94774,1.077,88.63,-0.1806,0.0565,0.2371,1286.3598,0.181865,-383.315939,-383.305403,-383.304459,-383.351622,37.667,-2019.033425333,-2031.0859906961,-2042.940890724,-1878.4387788651 -gdb_29687,Cc1cc(n(c1O)C)C,2.43059,1.51655,0.95058,0.8837,84.69,-0.1676,0.06,0.2277,1264.4253,0.169065,-403.193668,-403.183111,-403.182166,-403.229453,37.032,-1954.578210889,-1965.7290458191,-1976.990322333,-1820.785134472 -gdb_29688,Cc1cc(c(n1C)C)N,2.38055,1.51576,0.94517,1.5733,88.98,-0.1666,0.0513,0.2179,1282.7465,0.181803,-383.312442,-383.301832,-383.300888,-383.348318,37.749,-2016.83902636,-2028.845156057,-2040.700056085,-1876.365489129 -gdb_29689,Cc1cc(c(n1C)O)N,2.44595,1.52842,0.9559,1.2584,81.08,-0.1618,0.055,0.2168,1230.8084,0.158527,-419.235745,-419.22563,-419.224685,-419.270417,36.538,-1832.377735738,-1842.9167493931,-1853.585029902,-1704.2636157711 -gdb_29690,Cc1cc(c(n1C)C)O,2.38474,1.52575,0.94706,1.7669,84.87,-0.1693,0.05,0.2192,1258.2289,0.169203,-403.191645,-403.181212,-403.180268,-403.227218,37.002,-1953.308760182,-1964.5374062281,-1975.799310251,-1819.382651857 -gdb_29691,Cc1cc(c(n1C)N)O,2.43492,1.52776,0.9547,0.6351,80.61,-0.1708,0.055,0.2258,1228.8104,0.158477,-419.237694,-419.227452,-419.226508,-419.272835,36.612,-1833.600750779,-1844.0600707911,-1854.728978809,-1705.780932533 -gdb_29692,Cc1cc(c(n1C)O)O,2.48671,1.52446,0.9584,1.315,76.5,-0.1652,0.0587,0.2239,1206.8716,0.145959,-439.113783,-439.10382,-439.102876,-439.148528,35.704,-1768.1164215751,-1777.862263854,-1787.938175867,-1646.785673898 -gdb_29693,Cc1c(n(c(n1)C)C)O,2.36867,1.59787,0.97161,2.6342,80.33,-0.1829,0.0498,0.2327,1227.7319,0.157636,-419.258475,-419.248071,-419.247127,-419.294461,35.843,-1846.641015308,-1856.998678862,-1867.66758688,-1719.351442167 -gdb_29694,Cc1nc(c(n1C)O)N,2.44297,1.5922,0.98077,1.6588,76.19,-0.1822,0.0485,0.2307,1192.9397,0.147808,-435.307004,-435.297273,-435.296328,-435.341734,34.733,-1728.489228225,-1738.380025083,-1748.455309587,-1606.788877747 -gdb_29695,Cc1c(nc(n1C)C)O,2.32699,1.61412,0.97039,3.0463,80.43,-0.1805,0.0369,0.2174,1220.8244,0.15855,-419.264605,-419.2547,-419.253756,-419.299352,35.299,-1850.487645478,-1861.1584360231,-1871.827344041,-1722.420588686 -gdb_29696,Cc1nc(c(n1C)N)O,2.36801,1.61852,0.97819,1.9766,76.16,-0.1824,0.0407,0.2232,1191.382,0.147727,-435.310098,-435.300339,-435.299395,-435.344647,34.932,-1730.430741071,-1740.303967677,-1750.37987969,-1608.616811464 -gdb_29697,Cc1nc(c(n1C)O)O,2.38576,1.62913,0.98007,1.9418,72.53,-0.17,0.0431,0.2131,1170.0463,0.134483,-455.184203,-455.174214,-455.17327,-455.219294,34.683,-1663.701434011,-1672.541780803,-1682.024696811,-1548.965178415 -gdb_29698,Cc1cc(n(c1C)C)N,2.37147,1.52006,0.94625,1.4371,88.71,-0.172,0.059,0.231,1282.9684,0.181932,-383.314782,-383.304282,-383.303338,-383.35029,37.646,-2018.30739742,-2030.382553107,-2042.237453135,-1877.602936877 -gdb_29699,Cc1cc(n(c1O)C)N,2.44056,1.53219,0.95684,0.4456,80.66,-0.1647,0.0616,0.2263,1232.2972,0.158139,-419.238552,-419.228063,-419.227119,-419.274502,36.768,-1834.139153501,-1844.4434787901,-1855.112386808,-1706.826990036 -gdb_29700,Cc1c(cc(n1C)N)N,2.40933,1.52632,0.95195,1.2672,84.99,-0.1617,0.0577,0.2193,1249.4479,0.171026,-399.358253,-399.347835,-399.34689,-399.393429,37.467,-1896.981669815,-1908.219100987,-1919.480377501,-1762.446250251 -gdb_29701,Cn1c(cc(c1O)N)N,2.46252,1.54319,0.96226,1.1951,77.29,-0.1574,0.0597,0.2171,1198.2987,0.147687,-435.280523,-435.270513,-435.269569,-435.315024,36.267,-1711.872162396,-1721.587884243,-1731.663796256,-1590.028112357 -gdb_29702,Cc1c(cc(n1C)N)O,2.41569,1.53462,0.95367,2.0667,80.88,-0.1655,0.0558,0.2213,1225.4035,0.158392,-419.237323,-419.22704,-419.226096,-419.272348,36.706,-1833.36794494,-1843.801537083,-1854.470445101,-1705.47533565 -gdb_29703,Cn1c(cc(c1N)O)N,2.45722,1.54261,0.96088,1.6309,76.78,-0.16,0.0643,0.2244,1195.8509,0.14754,-435.282212,-435.27204,-435.271096,-435.316996,36.483,-1712.932025097,-1722.546090486,-1732.622002499,-1591.265560105 -gdb_29704,Cn1c(cc(c1O)O)N,2.4949,1.53928,0.96451,1.7416,72.54,-0.1652,0.0587,0.2238,1175.4351,0.135081,-455.158551,-455.14869,-455.147746,-455.193203,35.429,-1647.604573143,-1656.525241087,-1666.008157095,-1532.592841096 -gdb_29705,Cc1c(nc(n1C)N)O,2.36246,1.62846,0.97838,2.9158,76.56,-0.1703,0.0494,0.2196,1186.801,0.148013,-435.313709,-435.3041,-435.303155,-435.347675,34.887,-1732.69667607,-1742.664029026,-1752.73931353,-1610.516908716 -gdb_29706,Cn1c(c(nc1N)O)N,2.38639,1.64211,0.98578,2.0494,72.36,-0.1691,0.0565,0.2256,1157.5339,0.137153,-451.358957,-451.34947,-451.348526,-451.392789,34.62,-1612.486031958,-1621.640760759,-1631.123676767,-1496.599552365 -gdb_29707,Cn1c(c(nc1N)O)O,2.41013,1.64765,0.98778,1.7554,68.53,-0.1612,0.0544,0.2156,1136.6561,0.123941,-471.232213,-471.222463,-471.221519,-471.266548,34.308,-1545.223969757,-1553.325110947,-1562.21503095,-1436.390691324 -gdb_29708,Cc1cc(n(c1C)C)O,2.38707,1.53111,0.94935,0.9269,84.23,-0.1684,0.0666,0.235,1257.2309,0.169141,-403.193701,-403.183221,-403.182276,-403.229428,37.045,-1954.598918686,-1965.798071809,-1977.059348323,-1820.769446747 -gdb_29709,Cc1cc(n(c1N)C)O,2.45093,1.52757,0.9571,0.2858,80.4,-0.1692,0.067,0.2363,1228.1903,0.158378,-419.239691,-419.229432,-419.228488,-419.274831,36.74,-1834.853886252,-1845.302538611,-1855.971446629,-1707.033440497 -gdb_29710,Cc1cc(n(c1O)C)O,2.4717,1.53367,0.96044,1.4428,76.41,-0.1687,0.0605,0.2292,1206.6121,0.145628,-439.116222,-439.106086,-439.105142,-439.151191,35.959,-1769.646916026,-1779.284199248,-1789.360111261,-1648.456730365 -gdb_29711,Cc1c(cc(n1C)O)N,2.40578,1.54691,0.95427,1.1023,80.7,-0.1554,0.0697,0.225,1223.782,0.158246,-419.236855,-419.226499,-419.225554,-419.272055,36.89,-1833.074270728,-1843.462054714,-1854.130335223,-1705.291475513 -gdb_29712,Cn1c(cc(c1O)N)O,2.48467,1.55021,0.96469,0.5961,72.71,-0.1557,0.061,0.2167,1173.589,0.135037,-455.1587,-455.148806,-455.147861,-455.193365,35.54,-1647.6980719841,-1656.598032131,-1666.08032063,-1532.694497554 -gdb_29713,Cc1c(cc(n1C)O)O,2.42976,1.54632,0.95627,1.8557,76.34,-0.161,0.0665,0.2275,1200.1201,0.145324,-439.115991,-439.105476,-439.104532,-439.152701,36.223,-1769.5019614471,-1778.901418758,-1788.977330771,-1649.404268955 -gdb_29714,Cn1c(cc(c1N)O)O,2.47354,1.5496,0.96339,1.4759,72.32,-0.1622,0.0697,0.2319,1171.8165,0.134856,-455.160878,-455.150802,-455.149858,-455.195735,35.788,-1649.0647865861,-1657.850540095,-1667.333456103,-1534.181693884 -gdb_29715,Cn1c(cc(c1O)O)O,2.52011,1.54841,0.96715,1.6204,68.03,-0.1564,0.0627,0.2191,1149.7273,0.122234,-475.035535,-475.025657,-475.024713,-475.070321,34.941,-1582.681864494,-1590.703312041,-1599.593232044,-1474.491782786 -gdb_29716,Cc1c(n(c(n1)O)C)C,2.34159,1.61349,0.97264,2.2542,79.66,-0.1863,0.0573,0.2436,1220.1831,0.158636,-419.267425,-419.257541,-419.256597,-419.302143,35.229,-1852.257220858,-1862.941189092,-1873.61009711,-1724.171966305 -gdb_29717,Cc1c(n(c(n1)O)C)N,2.38822,1.61476,0.98024,1.829,75.77,-0.1874,0.0575,0.2449,1191.4757,0.147707,-435.312847,-435.303043,-435.302099,-435.347635,34.964,-1732.155763312,-1742.000752013,-1752.076664026,-1610.491808356 -gdb_29718,Cc1c(n(c(n1)O)C)O,2.40533,1.62179,0.98336,2.3664,72.06,-0.1872,0.0527,0.24,1170.2373,0.134992,-455.188482,-455.178845,-455.177901,-455.223029,34.118,-1666.386545022,-1675.447774982,-1684.93069099,-1551.30892453 -gdb_29719,Cc1c(nc(n1C)O)N,2.36069,1.63175,0.97854,1.8738,76.05,-0.1667,0.059,0.2257,1187.0499,0.147745,-435.313928,-435.304076,-435.303132,-435.348572,35.049,-1732.834100541,-1742.64896881,-1752.724880823,-1611.079784289 -gdb_29720,Cn1c(c(nc1O)N)N,2.43096,1.62328,0.98767,1.2935,71.98,-0.1759,0.0641,0.24,1157.6874,0.137347,-451.358331,-451.348852,-451.347908,-451.392318,34.287,-1612.093211324,-1621.252960197,-1630.735876205,-1496.303995626 -gdb_29721,Cn1c(c(nc1O)N)O,2.40643,1.64817,0.98848,1.5103,68.44,-0.1656,0.0579,0.2235,1137.1956,0.124347,-471.234018,-471.224563,-471.223618,-471.268383,33.778,-1546.356623502,-1554.642879847,-1563.532172341,-1437.542170339 -gdb_29722,Cc1c(nc(n1C)O)O,2.36999,1.6414,0.9817,1.8859,71.9,-0.1746,0.058,0.2326,1162.9122,0.135503,-455.195263,-455.185786,-455.184842,-455.229484,33.924,-1670.641683551,-1679.803314951,-1689.286230959,-1555.359495125 -gdb_29723,Cn1c(c(nc1O)O)N,2.39872,1.65026,0.98892,0.6936,67.87,-0.1762,0.0597,0.2359,1134.5421,0.12481,-471.240039,-471.230786,-471.229841,-471.273958,33.507,-1550.134855191,-1558.5478683541,-1567.4371608481,-1441.040533014 -gdb_29724,Cn1c(c(nc1O)O)O,2.40498,1.66065,0.99108,1.9823,64.1,-0.1744,0.0565,0.2309,1114.0214,0.111719,-491.112689,-491.103379,-491.102435,-491.147571,32.901,-1482.492522536,-1489.981214942,-1498.27813894,-1380.740055659 -gdb_29725,Cc1ccc(n1C)C#C,3.30835,1.30939,0.94925,2.0985,92.69,-0.1908,0.0045,0.1953,1225.2476,0.146671,-364.830174,-364.820858,-364.819914,-364.864291,34.195,-1863.50092712,-1873.65402274,-1883.729934753,-1742.288151135 -gdb_29726,Cc1ccc(n1C)C#N,3.29796,1.32085,0.9544,4.953,85.52,-0.2195,-0.0169,0.2026,1195.5166,0.136736,-380.936758,-380.927866,-380.926922,-380.970785,31.784,-1781.779175032,-1791.3091542151,-1800.792070223,-1666.887297204 -gdb_29727,Cc1cnc(n1C)C#C,3.37742,1.32743,0.96442,4.1107,87.72,-0.2079,-0.0101,0.1978,1196.0208,0.135443,-380.887208,-380.87816,-380.877216,-380.920975,32.786,-1750.686104082,-1760.118191861,-1769.601107869,-1635.631073914 -gdb_29728,Cc1cnc(n1C)C#N,3.3655,1.33954,0.96982,6.2638,80.9,-0.2364,-0.0333,0.2032,1166.8362,0.125283,-396.991235,-396.982573,-396.981629,-397.024843,30.579,-1667.359811481,-1676.144937481,-1685.034857484,-1558.582381349 -gdb_29729,Cc1ncc(n1C)C#C,3.40335,1.31222,0.95844,3.4032,87.13,-0.208,-0.0058,0.2022,1200.0081,0.135258,-380.89175,-380.882507,-380.881563,-380.926768,32.935,-1753.53624996,-1762.845973484,-1772.328889492,-1639.266233551 -gdb_29730,Cc1ncc(n1C)C#N,3.39254,1.32258,0.9631,4.4249,80.23,-0.2387,-0.0282,0.2105,1171.0703,0.125253,-396.996535,-396.987737,-396.986793,-397.030904,30.608,-1670.685609181,-1679.385393957,-1688.27531396,-1562.385713398 -gdb_29731,Cn1c(ccc1N)C#C,3.34191,1.3242,0.95633,2.6842,89.49,-0.1763,0.0113,0.1875,1191.1018,0.135841,-380.876122,-380.866963,-380.866019,-380.909754,34.025,-1743.729539308,-1753.091973588,-1762.574889596,-1628.589795425 -gdb_29732,Cn1c(ccc1N)C#N,3.33315,1.336,0.96137,5.9522,82.6,-0.2002,-0.0087,0.1915,1161.39,0.12595,-396.983449,-396.97476,-396.973816,-397.016841,31.598,-1662.474026407,-1671.242209664,-1680.132129667,-1553.561054331 -gdb_29733,Cn1c(cnc1C#C)N,3.40651,1.34353,0.97188,4.322,84.68,-0.193,-0.0044,0.1886,1161.7658,0.124571,-396.932312,-396.923414,-396.92247,-396.965749,32.586,-1630.385098674,-1639.02213255,-1647.912052553,-1521.500364503 -gdb_29734,Cn1c(cnc1C#N)N,3.39594,1.35637,0.97731,7.0213,78.2,-0.2166,-0.0265,0.1901,1132.4768,0.114435,-413.037007,-413.028531,-413.027586,-413.070196,30.376,-1547.477982085,-1555.490644506,-1563.786940995,-1444.814999649 -gdb_29735,Cn1c(cnc1N)C#N,3.43651,1.33803,0.97043,5.2475,77.24,-0.2176,-0.0191,0.1985,1136.7409,0.114808,-413.047798,-413.039364,-413.03842,-413.081034,30.243,-1554.249431704,-1562.288449503,-1570.585373501,-1451.615942191 -gdb_29736,Cn1c(ccc1O)C#C,3.3548,1.33094,0.95865,1.9505,84.58,-0.1809,0.0112,0.1921,1167.6799,0.123129,-400.754764,-400.745654,-400.74471,-400.789019,33.214,-1679.847240581,-1688.351870058,-1697.241790061,-1571.835998938 -gdb_29737,Cn1c(ccc1O)C#N,3.34606,1.34238,0.96385,5.5655,77.7,-0.2085,-0.0103,0.1982,1138.3079,0.11333,-416.861552,-416.852954,-416.85201,-416.895448,30.666,-1598.2535003291,-1606.190234161,-1614.487158159,-1496.394356922 -gdb_29738,Cn1c(cnc1C#C)O,3.4183,1.35131,0.9744,3.4697,79.96,-0.198,-0.0053,0.1926,1138.0082,0.111904,-416.809928,-416.801126,-416.800182,-416.843691,31.739,-1565.858975713,-1573.667697709,-1581.964621707,-1463.916373609 -gdb_29739,Cn1c(cnc1C#N)O,3.4079,1.36361,0.97993,6.3573,73.42,-0.2255,-0.0287,0.1968,1109.1607,0.101813,-432.914111,-432.905737,-432.904793,-432.947692,29.431,-1482.630574516,-1489.818690111,-1497.522618104,-1386.951139741 -gdb_29740,Cn1c(cnc1O)C#C,3.47346,1.33327,0.96934,2.1678,78.7,-0.2001,-0.0017,0.1984,1141.7893,0.112429,-416.823166,-416.814456,-416.813512,-416.857371,31.392,-1574.165939855,-1582.032392679,-1590.329316677,-1472.500696729 -gdb_29741,Cn1c(cnc1O)C#N,3.46607,1.34192,0.97332,4.21,72.26,-0.2297,-0.0248,0.2049,1113.968,0.10242,-432.928124,-432.919843,-432.918899,-432.962347,28.996,-1491.423858133,-1498.670332065,-1506.374260058,-1396.147284136 -gdb_29742,Cc1ccc(n1C)C=O,3.32858,1.23602,0.91163,5.1859,86.7,-0.2151,-0.039,0.1761,1256.075,0.147476,-402.007871,-401.998833,-401.997889,-402.041808,32.482,-1838.3315411301,-1848.658456743,-1858.734368756,-1716.749789853 -gdb_29743,Cc1cnc(n1C)C=O,3.39344,1.25174,0.92505,6.8194,82.23,-0.2308,-0.0537,0.1771,1228.4109,0.135854,-418.060106,-418.051193,-418.050248,-418.094098,31.361,-1722.505302401,-1732.021476386,-1741.503764885,-1607.335438086 -gdb_29744,Cc1ncc(n1C)C=O,3.38416,1.24607,0.92127,5.3947,80.87,-0.2339,-0.0503,0.1836,1230.1385,0.136015,-418.067891,-418.058987,-418.058042,-418.101762,31.334,-1727.390459966,-1736.912281532,-1746.394570031,-1612.144667062 -gdb_29745,Cn1c(ccc1N)C=O,3.36303,1.2477,0.91766,5.9978,83.99,-0.1981,-0.0308,0.1673,1221.1969,0.136774,-418.055679,-418.046898,-418.045954,-418.089014,32.183,-1719.727320058,-1729.326325231,-1738.809241239,-1604.14518233 -gdb_29746,Cn1c(cnc1C=O)N,3.43081,1.26332,0.93132,7.3121,79.68,-0.2144,-0.0469,0.1675,1193.6287,0.125127,-434.106984,-434.098348,-434.097404,-434.140304,31.036,-1603.317497959,-1612.118311684,-1621.008231687,-1494.103321563 -gdb_29747,Cn1c(ccc1O)C=O,3.3735,1.25507,0.92006,5.3353,78.79,-0.2044,-0.0326,0.1718,1196.2918,0.124109,-437.934704,-437.926016,-437.925072,-437.968165,31.323,-1656.0853572781,-1664.854168044,-1673.744088047,-1547.319849817 -gdb_29748,Cn1c(cnc1C=O)O,3.43928,1.27139,0.93373,6.5809,74.7,-0.2204,-0.049,0.1713,1168.6308,0.112447,-453.984778,-453.97624,-453.975296,-454.01823,30.181,-1538.9030716,-1546.876828463,-1555.173752461,-1436.509290525 -gdb_29749,Cn1c(cnc1O)C=O,3.43304,1.26702,0.93091,4.653,72.92,-0.2248,-0.0459,0.1789,1170.2699,0.113184,-454.001147,-453.992805,-453.991861,-454.034354,29.678,-1549.174766421,-1557.271515048,-1565.568439046,-1446.627245641 -gdb_29750,CC1C(C)C2=CC=CN12,2.96241,1.48615,1.07984,2.1907,87.07,-0.1939,0.0541,0.2479,1162.6876,0.172162,-366.026218,-366.017776,-366.016832,-366.059268,32.496,-1986.177681602,-1998.6563255761,-2009.918229599,-1850.924391742 -gdb_29751,CC1C(C)C2=CN=CN12,3.00906,1.48512,1.09358,4.3107,82.22,-0.2122,0.0433,0.2555,1134.4767,0.161076,-382.082937,-382.074721,-382.073777,-382.115808,31.081,-1873.1651932291,-1884.8964739841,-1895.565382002,-1744.1769532251 -gdb_29752,CC1C(C)C2=NC=CN12,2.994,1.51505,1.09854,3.8732,82.12,-0.2127,0.0423,0.2549,1131.2741,0.160854,-382.084599,-382.076343,-382.075399,-382.117543,31.248,-1874.2081131871,-1885.9142935821,-1896.5832016,-1745.2656813401 -gdb_29753,CC1C(O)C2=CC=CN12,3.07213,1.48737,1.08908,1.5781,80.1,-0.2067,0.0344,0.2411,1111.9496,0.148898,-401.952753,-401.944662,-401.943718,-401.985438,31.048,-1803.744500068,-1814.665666704,-1824.741578717,-1681.377107523 -gdb_29754,CC1C(O)C2=CN=CN12,3.12621,1.48477,1.1021,3.0857,75.19,-0.2251,0.0251,0.2502,1084.5523,0.137718,-418.008498,-418.000599,-417.999655,-418.041093,29.682,-1690.120817929,-1700.2732860401,-1709.756202048,-1574.074323541 -gdb_29755,CC1C(O)C2=NC=CN12,3.10447,1.51649,1.10956,3.6279,75.2,-0.2244,0.0211,0.2456,1080.6486,0.137407,-418.009279,-418.001317,-418.000373,-418.041942,29.9,-1690.610902458,-1700.723837502,-1710.20675351,-1574.607078682 -gdb_29756,CC1C2C1C1=CC=CN21,4.62768,1.23627,1.13167,2.0765,83.78,-0.1964,0.0243,0.2207,1126.5031,0.14959,-364.78517,-364.777941,-364.776996,-364.816638,29.038,-1835.2605120841,-1846.7232189871,-1856.798503491,-1712.3854647581 -gdb_29757,CC1C2C1C1=CN=CN21,5.04015,1.20408,1.10185,4.2613,79.38,-0.2137,0.0168,0.2305,1121.4517,0.138243,-380.840945,-380.833841,-380.832897,-380.872465,27.84,-1721.655655215,-1732.3076204901,-1741.790536498,-1605.1906123241 -gdb_29758,CC1C2C1C1=NC=CN21,4.69237,1.26284,1.16104,3.7006,78.56,-0.216,0.0092,0.2252,1089.9754,0.138197,-380.842617,-380.835575,-380.834631,-380.873979,27.805,-1722.7048502631,-1733.3957210961,-1742.878637104,-1606.1406609501 -gdb_29759,OC1C2C1C1=CC=CN21,4.74693,1.24412,1.13595,2.1936,76.07,-0.2009,0.0232,0.2242,1067.5312,0.125921,-400.705809,-400.69889,-400.697945,-400.736967,27.827,-1649.1275374861,-1659.007039182,-1667.896331676,-1539.17290047 -gdb_29760,OC1C2C1C1=CN=CN21,5.14848,1.21446,1.11002,3.8562,71.72,-0.2181,0.0152,0.2332,1059.6407,0.114599,-416.761236,-416.754468,-416.753524,-416.792397,26.589,-1535.3043074851,-1544.389382787,-1552.6863067851,-1431.728926963 -gdb_29761,OC1C2C1C1=NC=CN21,4.7993,1.27455,1.16891,2.5444,71.05,-0.219,0.0075,0.2266,1029.7115,0.114509,-416.763381,-416.756638,-416.755694,-416.79445,26.605,-1536.65031429,-1545.7510773171,-1554.048001315,-1433.0172029401 -gdb_29762,Cc1cn(cc1C#C)C,2.9607,1.23499,0.8812,2.8858,91.01,-0.1995,0.0177,0.2172,1313.4416,0.146472,-364.827663,-364.818151,-364.817207,-364.862197,34.516,-1861.925252021,-1871.9553558771,-1882.03126789,-1740.974147289 -gdb_29763,Cc1cn(cc1C#N)C,2.94109,1.24461,0.88425,6.514,84.3,-0.227,-0.0025,0.2245,1285.0735,0.136561,-380.936533,-380.927423,-380.926479,-380.971229,32.07,-1781.637985507,-1791.031167728,-1800.514083736,-1667.1659112 -gdb_29764,Cn1cc(c(c1)N)C#C,3.11627,1.23251,0.88916,2.6716,88.36,-0.1817,0.0203,0.2019,1279.4993,0.135616,-380.872936,-380.863579,-380.862635,-380.907676,34.417,-1741.730295634,-1750.968483132,-1760.45139914,-1627.285831723 -gdb_29765,Cn1cc(c(c1)N)C#N,3.08926,1.24352,0.89251,6.2511,81.61,-0.1991,0.0003,0.1994,1250.8528,0.125766,-396.981752,-396.972898,-396.971954,-397.015782,32.006,-1661.409143634,-1670.073787906,-1678.963707909,-1552.8965223 -gdb_29766,Cn1cc(c(c1)O)C#C,3.22508,1.22677,0.89374,2.4518,84.08,-0.1971,0.0125,0.2097,1255.9393,0.12333,-400.751627,-400.74262,-400.741675,-400.785908,33.125,-1677.878744848,-1686.448007752,-1695.337300246,-1569.883818439 -gdb_29767,Cn1cc(c(c1)O)C#N,3.16485,1.24016,0.89606,5.6659,77.27,-0.2163,-0.0079,0.2084,1228.7749,0.113414,-416.859005,-416.850452,-416.849508,-416.892777,30.729,-1596.6552349061,-1604.620206643,-1612.917130641,-1494.718280383 -gdb_29768,Cc1cn(c(c1C)C)C,2.36246,1.48332,0.93231,1.7567,92.19,-0.1839,0.0563,0.2402,1324.6875,0.192685,-367.268314,-367.257627,-367.256683,-367.303991,38.086,-2137.752480552,-2150.5994723091,-2163.047368342,-1990.776695063 -gdb_29769,Cc1cn(c(c1C)N)C,2.36834,1.50231,0.93954,1.2274,88.53,-0.182,0.0567,0.2387,1294.766,0.181734,-383.314669,-383.304032,-383.303087,-383.350395,37.829,-2018.236488903,-2030.2256758571,-2042.079948376,-1877.668825322 -gdb_29770,Cc1cn(c(c1C)O)C,2.41314,1.50373,0.94292,0.8564,84.24,-0.172,0.0586,0.2305,1271.912,0.168883,-403.192806,-403.182164,-403.181219,-403.228709,37.236,-1954.0372981311,-1965.1347947961,-1976.39607131,-1820.318267776 -gdb_29771,Cc1cn(c(c1N)C)C,2.36533,1.50291,0.93957,1.3242,88.37,-0.1841,0.0562,0.2403,1294.8053,0.181657,-383.312096,-383.301373,-383.300429,-383.348407,37.776,-2016.621908246,-2028.5571294261,-2040.412029454,-1876.4213374301 -gdb_29772,Cc1cn(c(c1N)O)C,2.38784,1.5392,0.95186,0.4223,80.32,-0.1705,0.0644,0.2348,1240.5237,0.15898,-419.239212,-419.22919,-419.228245,-419.274063,36.152,-1834.553309441,-1845.1506814331,-1855.818961942,-1706.5515135851 -gdb_29773,Cc1cn(c(c1O)C)C,2.40122,1.5065,0.94205,1.5815,84.9,-0.174,0.0546,0.2286,1272.3498,0.168918,-403.191391,-403.180722,-403.179777,-403.22738,37.192,-1953.149372896,-1964.2299268181,-1975.491203332,-1819.484308315 -gdb_29774,Cc1cn(c(c1O)N)C,2.42423,1.51671,0.94862,0.5071,80.93,-0.174,0.0548,0.2288,1243.4172,0.158252,-419.236438,-419.22597,-419.225025,-419.272014,36.795,-1832.8125994751,-1843.1301024531,-1853.798382962,-1705.265747644 -gdb_29775,Cc1cn(c(c1O)O)C,2.43283,1.52941,0.95249,1.1991,76.52,-0.1708,0.0605,0.2313,1220.805,0.145837,-439.113267,-439.103182,-439.102238,-439.148129,35.889,-1767.7926269311,-1777.4619131121,-1787.537825125,-1646.535297807 -gdb_29776,Cc1c(n(cc1N)C)C,2.39461,1.49656,0.93854,1.8183,88.72,-0.166,0.0586,0.2245,1289.4746,0.181587,-383.311769,-383.301031,-383.300087,-383.348338,38.018,-2016.416712803,-2028.3425213481,-2040.197421376,-1876.378039309 -gdb_29777,Cc1c(cn(c1N)C)N,2.39705,1.51709,0.94591,0.9837,85.28,-0.1661,0.0588,0.2249,1259.6681,0.170947,-399.358163,-399.347685,-399.346741,-399.39353,37.655,-1896.925194005,-1908.1249746371,-1919.38687866,-1762.50962866 -gdb_29778,Cc1c(cn(c1O)C)N,2.44193,1.5191,0.94939,1.0319,80.83,-0.1607,0.0582,0.2189,1236.8821,0.158035,-419.236292,-419.22576,-419.224816,-419.27191,37.108,-1832.720983161,-1842.998325563,-1853.667233581,-1705.200486708 -gdb_29779,Cc1c(c(cn1C)N)N,2.42662,1.50941,0.94695,1.8948,85.38,-0.1629,0.054,0.217,1257.5293,0.171174,-399.355807,-399.345457,-399.344513,-399.390914,37.473,-1895.446782801,-1906.726884585,-1917.988788608,-1760.868065116 -gdb_29780,Cn1cc(c(c1O)N)N,2.4748,1.52613,0.95627,1.6565,77.71,-0.1674,0.0542,0.2217,1207.2825,0.147538,-435.278398,-435.268171,-435.267227,-435.31481,36.349,-1710.538705771,-1720.118258165,-1730.194170178,-1589.893825431 -gdb_29781,Cc1c(c(cn1C)N)O,2.48129,1.49805,0.94991,2.9369,80.8,-0.1727,0.0486,0.2213,1237.982,0.158942,-419.235939,-419.2259,-419.224956,-419.270898,36.086,-1832.499472484,-1843.0861768231,-1853.755084841,-1704.5654476 -gdb_29782,Cn1cc(c(c1N)O)N,2.50729,1.50651,0.95626,1.8314,76.81,-0.1737,0.0483,0.2219,1209.4666,0.148225,-435.281091,-435.271179,-435.270235,-435.315978,35.69,-1712.228587508,-1722.0058052371,-1732.08171725,-1590.626755943 -gdb_29783,Cn1cc(c(c1O)O)N,2.47556,1.54062,0.95934,0.4154,72.97,-0.1627,0.0598,0.2226,1185.2543,0.13513,-455.157047,-455.147142,-455.146198,-455.191656,35.62,-1646.660799607,-1655.553857155,-1665.0367731631,-1531.622084673 -gdb_29784,Cc1c(n(cc1O)C)C,2.39863,1.50225,0.93998,2.0063,84.27,-0.1749,0.0536,0.2285,1266.0782,0.168873,-403.189764,-403.179089,-403.178145,-403.226424,37.183,-1952.128415753,-1963.205204621,-1974.467108644,-1818.884409711 -gdb_29785,Cc1c(cn(c1N)C)O,2.39791,1.52337,0.94724,2.2226,80.81,-0.1762,0.053,0.2292,1236.6225,0.158273,-419.235991,-419.22561,-419.224666,-419.271536,36.795,-1832.5321029521,-1842.904199213,-1853.573107231,-1704.965798342 -gdb_29786,Cc1c(cn(c1O)C)O,2.44211,1.52538,0.9505,2.0637,76.52,-0.1681,0.0481,0.2162,1214.0139,0.145304,-439.113717,-439.103243,-439.102299,-439.149358,36.306,-1768.0750059811,-1777.500191161,-1787.576103174,-1647.306506368 -gdb_29787,Cc1c(c(cn1C)O)N,2.45295,1.50855,0.95018,3.3278,80.54,-0.1743,0.0458,0.2201,1233.0646,0.159066,-419.235812,-419.225912,-419.224968,-419.27039,36.034,-1832.4197788411,-1843.093706931,-1853.762614949,-1704.246673028 -gdb_29788,Cn1cc(c(c1N)N)O,2.42522,1.54218,0.95566,1.8066,76.85,-0.1665,0.0617,0.2281,1204.8531,0.148163,-435.280079,-435.270229,-435.269285,-435.314184,36.109,-1711.5935484,-1721.409671687,-1731.4855837001,-1589.501004797 -gdb_29789,Cn1cc(c(c1O)N)O,2.51533,1.52439,0.96003,3.2071,72.54,-0.167,0.0437,0.2106,1181.632,0.135571,-455.158712,-455.14907,-455.148126,-455.193016,35.146,-1647.705602092,-1656.763694507,-1666.246610515,-1532.475496913 -gdb_29790,Cc1c(c(cn1C)O)O,2.44419,1.52043,0.95152,2.6657,76.63,-0.1798,0.0456,0.2254,1213.2451,0.146089,-439.111299,-439.10142,-439.100475,-439.145809,35.597,-1766.557689219,-1776.356242254,-1786.4315267581,-1645.079476927 -gdb_29791,Cn1cc(c(c1N)O)O,2.47834,1.53043,0.95772,2.0519,72.88,-0.1717,0.0507,0.2224,1183.9083,0.135479,-455.155935,-455.146294,-455.14535,-455.189882,35.206,-1645.963009599,-1655.021729523,-1664.504645531,-1530.508883707 -gdb_29792,Cn1cc(c(c1O)O)O,2.49446,1.53918,0.96083,1.9247,68.51,-0.1718,0.0455,0.2172,1162.3343,0.122819,-475.03374,-475.024219,-475.023275,-475.067775,34.45,-1581.5554858391,-1589.800954099,-1598.690874102,-1472.894144872 -gdb_29793,Cc1cn(c(=O)n1C)C,2.55877,1.56757,0.99021,3.5854,80.14,-0.181,0.044,0.225,1207.3979,0.158993,-419.277653,-419.267942,-419.266998,-419.312124,34.465,-1858.67538291,-1869.467910201,-1880.136818219,-1730.435133634 -gdb_29794,Cn1cc(n(c1=O)C)N,2.59539,1.58312,0.9983,4.3828,76.48,-0.1707,0.056,0.2267,1173.0768,0.147985,-435.32115,-435.311503,-435.310559,-435.35551,34.35,-1737.365970539,-1747.309478153,-1757.385390166,-1615.433441731 -gdb_29795,Cn1cc(n(c1=O)C)O,2.61897,1.58789,1.00105,4.303,72.08,-0.1754,0.0532,0.2286,1149.5343,0.135352,-455.198044,-455.188531,-455.187587,-455.232346,33.57,-1672.38678608,-1681.525827156,-1691.008743164,-1557.155425883 -gdb_29796,Cc1cn(cc1C=O)C,2.35144,1.36146,0.87163,4.9266,84.42,-0.2191,-0.0254,0.1936,1313.7629,0.14721,-402.007732,-401.998414,-401.99747,-402.043109,32.746,-1838.244317379,-1848.3955304721,-1858.471442485,-1717.5661790621 -gdb_29797,Cn1cc(c(c1)N)C=O,2.40993,1.36729,0.87814,5.1611,81.77,-0.1952,-0.0223,0.1729,1279.9353,0.136376,-418.052438,-418.043367,-418.042422,-418.086558,32.688,-1717.693563389,-1727.110590952,-1736.592879451,-1602.604020226 -gdb_29798,Cn1cc(c(c1)O)C=O,3.76129,1.18768,0.90782,5.5087,78.06,-0.2046,-0.0358,0.1688,1229.5607,0.124905,-437.940737,-437.932479,-437.931535,-437.973853,30.377,-1659.8711190751,-1668.909758711,-1677.799678714,-1550.889121009 -gdb_29799,Cc1cc(n(c1)C)C#C,3.20983,1.2067,0.88682,1.7308,92.89,-0.1948,0.0025,0.1973,1308.4744,0.146465,-364.82835,-364.818825,-364.817881,-364.863066,34.389,-1862.356350704,-1872.3782969431,-1882.454208956,-1741.51945261 -gdb_29800,Cc1cc(n(c1)C)C#N,3.21646,1.21244,0.89044,4.5888,85.9,-0.2235,-0.0194,0.2041,1279.9307,0.136542,-380.93464,-380.925555,-380.92461,-380.969157,31.977,-1780.45011097,-1789.858980916,-1799.341269415,-1665.865712552 -gdb_29801,Cc1cn(c(n1)C#C)C,3.11492,1.27619,0.91566,3.5357,88.14,-0.2096,-0.0115,0.1981,1261.535,0.135119,-380.887861,-380.878642,-380.877698,-380.922166,33.05,-1751.095867459,-1760.4206511991,-1769.903567207,-1636.378437133 -gdb_29802,Cc1cn(c(n1)C#N)C,3.13801,1.27986,0.91955,5.6382,81.44,-0.2376,-0.0349,0.2027,1233.8586,0.124934,-396.99167,-396.98282,-396.981876,-397.025905,30.843,-1667.632777896,-1676.299932204,-1685.189852207,-1559.2487959071 -gdb_29803,Cn1cc(cc1C#C)N,3.21014,1.22237,0.89131,1.9621,89.97,-0.1777,0.0038,0.1815,1269.5649,0.135583,-380.872026,-380.862676,-380.861731,-380.906482,34.317,-1741.159262444,-1750.401842505,-1759.884131004,-1626.536585977 -gdb_29804,Cn1cc(cc1C#N)N,3.22678,1.2277,0.89539,5.0776,83.09,-0.1988,-0.0176,0.1812,1240.5785,0.125674,-396.97853,-396.969648,-396.968704,-397.012595,31.91,-1659.387309636,-1668.034383656,-1676.924303659,-1550.896651117 -gdb_29805,Cn1cc(nc1C#C)N,3.13305,1.29533,0.92287,3.2467,85.54,-0.186,-0.0101,0.1759,1220.9895,0.12451,-396.935863,-396.92697,-396.926026,-396.969301,32.838,-1632.613383133,-1641.253554554,-1650.143474557,-1523.729276471 -gdb_29806,Cn1cc(nc1C#N)N,3.16104,1.29916,0.92715,5.7646,78.95,-0.208,-0.0329,0.1751,1192.9552,0.114366,-413.040036,-413.031553,-413.030609,-413.073284,30.616,-1549.378706846,-1557.386976704,-1565.683900702,-1446.752747441 -gdb_29807,Cn1cc(cc1C#C)O,3.22741,1.22273,0.89179,0.8847,85.04,-0.1879,-0.0012,0.1868,1243.5995,0.123048,-400.749716,-400.740585,-400.739641,-400.78422,33.298,-1676.679575149,-1685.171026937,-1694.06094694,-1568.824583247 -gdb_29808,Cn1cc(cc1C#N)O,3.24555,1.22773,0.89587,3.3545,78.29,-0.2127,-0.0231,0.1896,1214.8354,0.113147,-416.855623,-416.84698,-416.846036,-416.88954,30.851,-1594.532999468,-1602.441495395,-1610.738419393,-1492.68703375 -gdb_29809,Cn1cc(nc1C#C)O,3.14695,1.29891,0.9248,2.8511,80.64,-0.199,-0.0168,0.1822,1194.5849,0.112341,-416.816669,-416.808153,-416.807209,-416.849809,31.455,-1570.089013882,-1578.077203452,-1586.37412745,-1467.755473671 -gdb_29810,Cn1cc(nc1C#N)O,3.17516,1.30232,0.92896,4.2695,74.12,-0.2244,-0.0403,0.1841,1166.9495,0.102144,-432.920038,-432.911912,-432.910967,-432.953029,29.229,-1486.349820359,-1493.693558186,-1501.3968586701,-1390.300155274 -gdb_29811,Cc1cc(n(c1)C)C=O,2.52548,1.31347,0.87351,4.667,86.61,-0.2194,-0.0402,0.1791,1313.137,0.147246,-402.006743,-401.997504,-401.996559,-402.041343,32.646,-1837.623710978,-1847.8244972821,-1857.899781786,-1716.457998168 -gdb_29812,Cc1cn(c(n1)C=O)C,2.47989,1.3905,0.90098,6.1563,82.19,-0.2315,-0.0544,0.1771,1267.693,0.135483,-418.061346,-418.052257,-418.051313,-418.095843,31.621,-1723.283413561,-1732.689145962,-1742.17206197,-1608.430441291 -gdb_29813,Cn1cc(cc1C=O)N,2.54496,1.32947,0.87905,4.9363,84.05,-0.1937,-0.0379,0.1558,1273.2579,0.136393,-418.050906,-418.041872,-418.040928,-418.084947,32.573,-1716.732219601,-1726.172464997,-1735.655381005,-1601.593103227 -gdb_29814,Cn1cc(nc1C=O)N,2.49991,1.41278,0.90885,6.129,80.2,-0.2025,-0.0512,0.1513,1226.6097,0.124801,-434.11036,-434.101506,-434.100562,-434.14516,31.378,-1605.435968343,-1614.099985106,-1622.989905109,-1497.150505267 -gdb_29815,Cn1cc(cc1C=O)O,2.55708,1.3307,0.88009,3.4027,79.13,-0.2078,-0.0432,0.1647,1247.1296,0.124009,-437.928531,-437.919818,-437.918874,-437.962183,31.433,-1652.2117442211,-1660.964867262,-1669.854787265,-1543.566090979 -gdb_29816,Cn1cc(nc1C=O)O,2.50953,1.41782,0.91119,5.0662,75.16,-0.2185,-0.0581,0.1604,1200.2813,0.112669,-453.990982,-453.982535,-453.98159,-454.025039,29.957,-1542.796137436,-1550.826997618,-1559.123294107,-1440.781999306 -gdb_29817,Cc1ccc(=O)n(c1)C,3.15986,1.35336,0.95878,4.0375,84.39,-0.2053,-0.0315,0.1738,1218.8862,0.148635,-402.028608,-402.020004,-402.01906,-402.061949,31.819,-1851.3441952631,-1861.943449782,-1872.019361795,-1729.3884486221 -gdb_29818,Cc1cnc(=O)n(c1)C,3.2173,1.38729,0.9811,5.8518,79.94,-0.2248,-0.0505,0.1743,1183.2768,0.136816,-418.079462,-418.070936,-418.069992,-418.112959,30.816,-1734.651366605,-1744.4103865731,-1753.893302581,-1619.170885335 -gdb_29819,Cc1cn(c(=O)cn1)C,3.22826,1.37845,0.97767,4.1002,80.73,-0.2177,-0.0536,0.1642,1185.1802,0.136597,-418.073487,-418.064979,-418.064035,-418.106883,30.971,-1730.90200033,-1740.67231546,-1750.155231468,-1615.358140651 -gdb_29820,Cn1cc(ccc1=O)N,3.14092,1.37059,0.96141,4.8152,81.6,-0.1868,-0.0342,0.1526,1184.4304,0.137528,-418.072141,-418.063596,-418.062652,-418.105881,31.72,-1730.057373216,-1739.8044705131,-1749.287386521,-1614.729376633 -gdb_29821,Cn1cc(cnc1=O)N,3.2639,1.39825,0.98617,6.5146,77.26,-0.2009,-0.0504,0.1505,1146.8868,0.125667,-434.122385,-434.113951,-434.113007,-434.155655,30.791,-1612.981764068,-1621.909334611,-1630.799254614,-1503.736212222 -gdb_29822,Cn1cc(ncc1=O)N,3.22034,1.39936,0.98266,4.5398,78.49,-0.1934,-0.0563,0.1371,1148.9083,0.125545,-434.121823,-434.113372,-434.112428,-434.156083,30.875,-1612.62910401,-1621.5460069,-1630.435926903,-1504.004786074 -gdb_29823,Cn1cc(ccc1=O)O,3.21285,1.36769,0.96504,3.5086,76.83,-0.1945,-0.0379,0.1566,1157.2268,0.124817,-437.950031,-437.941648,-437.940704,-437.983197,30.872,-1665.7031877211,-1674.663388732,-1683.553308735,-1556.752565105 -gdb_29824,Cn1cc(cnc1=O)O,3.27151,1.40347,0.98814,4.9118,72.76,-0.2126,-0.0576,0.155,1121.6202,0.113066,-453.999722,-453.991555,-453.990611,-454.032633,29.784,-1548.2805660961,-1556.487128798,-1564.784052796,-1445.547302652 -gdb_29825,CN1C=C(O)N=CC1=N,3.27094,1.39635,0.98454,1.1204,79.45,-0.1846,-0.0544,0.1303,1142.6648,0.12569,-434.098448,-434.090405,-434.089461,-434.130928,30.542,-1597.961081135,-1607.134007697,-1616.0239277,-1488.219797179 -gdb_29826,Cn1cc(ncc1=O)O,3.30013,1.39847,0.98825,2.8309,73.6,-0.2053,-0.062,0.1433,1120.7213,0.113458,-454.003746,-453.995794,-453.99485,-454.036525,29.463,-1550.805662312,-1559.147139449,-1567.444063447,-1447.98956768 -gdb_29827,Cc1cc(cn1C)C=O,3.64107,1.06205,0.83077,6.0756,85.23,-0.217,-0.0209,0.1961,1362.7951,0.147387,-402.009988,-402.000903,-401.999959,-402.044036,32.586,-1839.659977683,-1849.957400373,-1860.033312386,-1718.147879905 -gdb_29828,Cn1cc(cc1N)C=O,3.7407,1.0663,0.83641,5.7436,81.85,-0.2031,-0.0203,0.1828,1328.7203,0.136599,-418.055959,-418.047051,-418.046107,-418.089653,32.289,-1719.903022578,-1729.4223341081,-1738.905250116,-1604.546160581 -gdb_29829,Cn1cc(cc1O)C=O,3.84754,1.06607,0.83917,5.1063,77.37,-0.2043,-0.0222,0.1821,1303.3624,0.123795,-437.93477,-437.925875,-437.924931,-437.969223,31.563,-1656.1267728721,-1664.7656892751,-1673.655609278,-1547.983754339 -gdb_29830,Cc1nc(cn1C)C=O,3.65764,1.10058,0.85508,7.4511,80.61,-0.2342,-0.0288,0.2054,1318.7877,0.135574,-418.067273,-418.05822,-418.057275,-418.101948,31.534,-1727.002659404,-1736.430982129,-1745.913270628,-1612.261383736 -gdb_29831,Cn1cc(nc1N)C=O,3.77349,1.10754,0.8625,7.2775,77.55,-0.2161,-0.0277,0.1884,1283.3501,0.125275,-434.11781,-434.109195,-434.108251,-434.151213,31.02,-1610.1109103931,-1618.924901807,-1627.81482181,-1500.948817244 -gdb_29832,Cn1cc(nc1O)C=O,3.83116,1.11048,0.86566,6.1995,73.01,-0.2258,-0.0337,0.192,1259.4772,0.112796,-453.999389,-453.9909,-453.989956,-454.033562,29.884,-1548.0716055991,-1556.076110403,-1564.373034401,-1446.130258513 -gdb_29833,Cc1cc(cn1C)C#C,3.87843,1.05793,0.83994,3.3337,91.7,-0.1948,0.0212,0.216,1363.5685,0.146614,-364.82819,-364.81882,-364.817876,-364.862473,34.352,-1862.255949264,-1872.3751593981,-1882.451071411,-1741.147339773 -gdb_29834,Cc1cc(cn1C)C#N,3.87257,1.06188,0.84215,7.0646,84.76,-0.222,-0.0001,0.2218,1331.6856,0.136796,-380.937148,-380.928275,-380.927331,-380.970993,31.896,-1782.023903542,-1791.565805396,-1801.048721404,-1667.0178190761 -gdb_29835,Cn1cc(cc1N)C#C,3.96281,1.06323,0.84538,3.0832,88.05,-0.1875,0.021,0.2085,1329.9886,0.135823,-380.873648,-380.864467,-380.863523,-380.90736,34.08,-1742.177082042,-1751.525711124,-1761.008627132,-1627.087538879 -gdb_29836,Cn1cc(cc1N)C#N,3.96721,1.06709,0.84782,6.9358,81.23,-0.2096,0.0002,0.2097,1297.8335,0.125925,-396.982797,-396.974077,-396.973133,-397.016267,31.654,-1662.064890539,-1670.8136210171,-1679.70354102,-1553.2008641651 -gdb_29837,Cn1cc(cc1O)C#C,4.06927,1.06381,0.84787,2.5031,83.35,-0.1862,0.02,0.2062,1304.6191,0.123023,-400.752027,-400.742873,-400.741928,-400.786209,33.427,-1678.129748448,-1686.606767529,-1695.496060023,-1570.072698648 -gdb_29838,Cn1cc(cc1O)C#N,4.07827,1.06708,0.8503,6.3157,76.66,-0.2102,-0.0009,0.2092,1272.7616,0.113118,-416.86089,-416.852161,-416.851217,-416.89571,30.931,-1597.838089371,-1605.6926195241,-1613.989543522,-1496.55876428 -gdb_29839,Cc1nc(cn1C)C#C,3.88219,1.09826,0.86537,4.5722,86.94,-0.2057,0.0116,0.2174,1317.8356,0.135019,-380.888511,-380.879239,-380.878295,-380.923435,33.149,-1751.503748309,-1760.795274072,-1770.27819008,-1637.174746054 -gdb_29840,Cc1nc(cn1C)C#N,3.88031,1.10182,0.86748,8.0761,80.12,-0.2373,-0.0108,0.2265,1287.1868,0.125066,-396.995539,-396.986747,-396.985802,-397.029799,30.792,-1670.060610217,-1678.764160047,-1687.653452541,-1561.692315953 -gdb_29841,Cn1cc(nc1N)C#C,3.98436,1.10656,0.87265,4.2831,83.54,-0.1951,0.0117,0.2067,1282.7291,0.124681,-396.938338,-396.9295,-396.928556,-396.971664,32.664,-1634.166467908,-1642.8411523241,-1651.731072327,-1525.212080238 -gdb_29842,Cn1cc(nc1N)C#N,3.98482,1.11046,0.87493,8.0098,76.79,-0.2208,-0.0103,0.2105,1251.9493,0.114617,-413.045665,-413.037249,-413.036305,-413.07881,30.357,-1552.910955007,-1560.961267968,-1569.258191966,-1450.220362175 -gdb_29843,Cn1cc(nc1O)C#C,4.03697,1.10997,0.87542,3.2307,78.98,-0.2012,0.0061,0.2073,1258.9755,0.11219,-416.819954,-416.811223,-416.810278,-416.854349,31.577,-1572.150380947,-1580.003656082,-1588.299952571,-1470.604364531 -gdb_29844,Cn1cc(nc1O)C#N,4.03448,1.11373,0.87764,6.8575,72.34,-0.23,-0.017,0.213,1228.572,0.10215,-432.926548,-432.918244,-432.9173,-432.961105,29.212,-1490.434903949,-1497.6669451741,-1505.370873167,-1395.367917958 -gdb_29845,Cn1cc([nH]c1=O)C#C,4.0924,1.10491,0.87484,2.9471,81.39,-0.1951,-0.0134,0.1817,1257.3456,0.112436,-416.839035,-416.830419,-416.829475,-416.872301,31.503,-1584.123880176,-1592.049318846,-1600.346242844,-1481.869406099 -gdb_29846,CN1C=C(OC1=N)C#C,4.0724,1.12871,0.88875,2.8651,84.11,-0.1927,-0.02,0.1727,1248.4333,0.111603,-416.80037,-416.791686,-416.790742,-416.834487,31.315,-1559.861244691,-1567.744012749,-1576.040936747,-1458.140780773 -gdb_29847,CN1C=C(OC1=N)C#N,4.11624,1.12821,0.89043,4.5822,76.95,-0.2182,-0.0414,0.1769,1219.3313,0.10148,-432.902492,-432.894178,-432.893234,-432.936999,29.019,-1475.339547445,-1482.56531358,-1490.269241573,-1380.241186004 -gdb_29848,Cn1cc(oc1=O)C#C,4.13706,1.12988,0.89252,4.5339,77.73,-0.2134,-0.0267,0.1867,1226.6242,0.100015,-436.708646,-436.70037,-436.699426,-436.741711,29.91,-1514.57454767,-1521.824786656,-1529.5287146491,-1418.931508417 -gdb_29849,Cn1cc(oc1=O)C#N,4.12535,1.13279,0.8938,5.7611,70.92,-0.2423,-0.0518,0.1906,1198.3552,0.089804,-452.809585,-452.801688,-452.800744,-452.842529,27.707,-1429.3105072771,-1435.909391921,-1443.020323909,-1339.968913402 -gdb_29850,Cn1cc([nH]c1=O)C=O,3.87121,1.12603,0.87716,4.4554,76.1,-0.2167,-0.0556,0.1611,1243.9473,0.113262,-454.024052,-454.015744,-454.0148,-454.057388,29.615,-1563.547860066,-1571.665943999,-1579.962867997,-1461.081287947 -gdb_29851,CN1C=C(OC1=N)C=O,3.91738,1.13425,0.88444,5.1819,78.25,-0.2149,-0.0551,0.1598,1242.9031,0.112322,-453.981471,-453.973015,-453.972071,-454.015799,29.57,-1536.827899337,-1544.853111938,-1553.1500359361,-1434.983816146 -gdb_29852,Cn1cc(oc1=O)C=O,3.93145,1.13774,0.88735,6.6169,71.81,-0.2387,-0.0649,0.1739,1222.7395,0.100524,-473.888055,-473.879946,-473.879002,-473.921359,28.321,-1490.4794570881,-1497.833862568,-1505.537790561,-1394.730368814 -gdb_29853,Cn1cc2c(c1)C=CC2,4.93069,1.22377,0.99282,1.881,88.83,-0.1847,0.0131,0.1977,1188.7875,0.150175,-364.855505,-364.847903,-364.846958,-364.887553,29.653,-1879.396357599,-1890.625003645,-1900.700288149,-1756.885265493 -gdb_29854,Cn1cc2c(c1)nc[nH]2,5.25739,1.27907,1.03583,3.6294,79.96,-0.1802,0.0154,0.1956,1109.6361,0.12762,-396.969304,-396.961868,-396.960923,-397.001103,28.477,-1653.597911602,-1663.152363636,-1672.04165613,-1543.685317689 -gdb_29855,Cn1cc2c(c1)ocn2,5.32951,1.29095,1.04638,3.1116,75.13,-0.2015,-0.0013,0.2002,1085.6674,0.115524,-416.83915,-416.832139,-416.831195,-416.870726,26.666,-1584.1960437111,-1593.128634326,-1601.425558324,-1480.881079424 -gdb_29856,CN1C=C2CCN2C1=O,3.42288,1.49018,1.06125,4.0035,77.13,-0.1835,0.0373,0.2208,1109.7779,0.13759,-418.028363,-418.020222,-418.019278,-418.061595,29.572,-1702.5862842141,-1712.586895147,-1722.069811155,-1586.9395130591 -gdb_29857,Cn1cc2c(c1)CCC2,4.47348,1.1707,0.95673,1.6296,88.33,-0.1942,0.0421,0.2363,1266.0285,0.174065,-366.059729,-366.051663,-366.050719,-366.092348,31.166,-2007.206135701,-2019.9207230591,-2031.182627082,-1871.682389462 -gdb_29858,Cn1cc2c(c1)NCC2,4.62809,1.19174,0.97279,1.5015,85.39,-0.1682,0.0471,0.2153,1228.5949,0.162698,-382.09698,-382.08901,-382.088066,-382.129413,30.774,-1881.977302116,-1893.862950085,-1904.531858103,-1752.71421317 -gdb_29859,Cn1cc2c(c1)OCC2,4.69652,1.20564,0.98074,1.9943,80.95,-0.1826,0.0418,0.2244,1203.5731,0.150017,-401.973702,-401.965798,-401.964854,-402.006298,29.818,-1816.890186109,-1827.9286969281,-1838.004608941,-1694.4669452631 -gdb_29860,Cn1cc2c(c1)COC2,4.80659,1.16626,0.9563,3.5517,80.63,-0.2058,0.0332,0.239,1219.2943,0.149787,-401.97297,-401.964901,-401.963957,-402.00619,29.639,-1816.430849521,-1827.365821355,-1837.441733368,-1694.399174291 -gdb_29861,Cn1cc2c(c1)OCO2,4.94139,1.24193,1.01081,1.8304,73.31,-0.1873,0.0403,0.2276,1138.6449,0.125982,-437.885538,-437.877943,-437.876999,-437.917688,28.402,-1625.233249784,-1634.687927887,-1643.57784789,-1515.645078024 -gdb_29862,Cc1cn(ccc1=O)C,3.03504,1.36404,0.95249,6.4744,84.84,-0.207,-0.0084,0.1986,1223.3146,0.148602,-402.014459,-402.005742,-402.004798,-402.048077,31.974,-1842.465570422,-1852.993916424,-1863.069828437,-1720.683643774 -gdb_29863,Cn1ccc(=O)c(c1)N,3.19687,1.36631,0.9639,6.0408,83.2,-0.1855,-0.007,0.1785,1185.6454,0.138021,-418.067074,-418.058727,-418.057782,-418.100363,31.574,-1726.877785113,-1736.749129192,-1746.231417691,-1611.266781971 -gdb_29864,Cn1ccc(=O)c(c1)O,3.29161,1.36809,0.97235,6.1242,78.08,-0.2035,-0.0185,0.1851,1159.1687,0.126079,-437.950461,-437.942564,-437.94162,-437.983501,29.547,-1665.9730165911,-1675.238186976,-1684.128106979,-1556.943327841 -gdb_29865,CN1C=NC(=N)C(C)=C1,3.03823,1.40599,0.97278,5.9301,86.4,-0.201,-0.0113,0.1897,1207.4661,0.149384,-398.174258,-398.165619,-398.164675,-398.20776,31.771,-1781.865771274,-1792.442435469,-1802.518347482,-1659.650863416 -gdb_29866,CN1C=NC(=N)C(N)=C1,3.1994,1.40948,0.98536,5.4131,84.67,-0.1823,-0.0001,0.1822,1169.0896,0.138768,-414.22729,-414.219033,-414.218089,-414.260005,31.514,-1666.539657218,-1676.466849598,-1685.949765606,-1550.208273744 -gdb_29867,CN1C=NC(=N)C(O)=C1,3.29176,1.41028,0.99349,5.1184,79.49,-0.1991,-0.0119,0.1873,1143.1041,0.126779,-434.110519,-434.102712,-434.101767,-434.142907,29.527,-1605.535742274,-1614.85676096,-1623.746053454,-1495.73672749 -gdb_29868,Cc1cn(cnc1=O)C,3.08002,1.40268,0.97544,7.4259,79.94,-0.2273,-0.0197,0.2077,1186.6326,0.136919,-418.071842,-418.063286,-418.062342,-418.105386,30.918,-1729.869748025,-1739.609942723,-1749.092858731,-1614.418759678 -gdb_29869,Cn1cc(c(=O)nc1)N,3.24643,1.4073,0.98867,7.0951,78.28,-0.1998,-0.014,0.1858,1147.7763,0.126427,-434.124986,-434.116875,-434.115931,-434.15761,30.561,-1614.613914977,-1623.744170927,-1632.63409093,-1504.962992317 -gdb_29870,Cn1cc(c(=O)nc1)O,3.32862,1.41004,0.99671,6.6819,73.09,-0.2207,-0.0266,0.1942,1122.2226,0.114572,-454.006984,-453.999341,-453.998397,-454.039289,28.487,-1552.837536454,-1561.372913872,-1569.66983787,-1449.724002556 -gdb_29871,CN1C=CC(=N)N=C1O,3.25395,1.44428,1.00662,5.4196,77.68,-0.2035,-0.0084,0.1951,1127.3738,0.12654,-434.116795,-434.108679,-434.107735,-434.150266,29.908,-1609.473988758,-1618.601107163,-1627.491027166,-1500.354566221 -gdb_29872,Cc1cc(=O)ccn1C,3.08371,1.35753,0.95382,7.1551,84.06,-0.2073,-0.0058,0.2015,1212.2889,0.148865,-402.011286,-402.002799,-402.001855,-402.044491,31.772,-1840.474484365,-1851.147157437,-1861.22306945,-1718.4333965 -gdb_29873,Cn1ccc(=O)cc1N,3.18164,1.36704,0.96369,7.4632,80.81,-0.2021,-0.0005,0.2016,1177.8783,0.138132,-418.062781,-418.05456,-418.053615,-418.095372,31.46,-1724.183888976,-1734.134299189,-1743.616587688,-1608.134884552 -gdb_29874,Cn1ccc(=O)cc1O,3.25479,1.36657,0.96831,6.2144,76.27,-0.2097,-0.0048,0.2049,1154.8551,0.125507,-437.944632,-437.936512,-437.935568,-437.977438,30.445,-1662.3152666301,-1671.440502508,-1680.330422511,-1553.138740774 -gdb_29875,Cc1nc(=O)ccn1C,3.10664,1.42332,0.98818,7.9132,79.1,-0.2226,-0.0179,0.2047,1165.4927,0.136901,-418.070546,-418.06211,-418.061165,-418.103969,30.893,-1729.056496361,-1738.8719921391,-1748.354280638,-1613.529579425 -gdb_29876,Cn1ccc(=O)nc1N,3.21089,1.43796,1.0011,8.1942,75.85,-0.2188,-0.0119,0.2069,1129.4463,0.126552,-434.130045,-434.121979,-434.121035,-434.162653,30.392,-1617.788483008,-1626.946976863,-1635.836896866,-1508.127520204 -gdb_29877,Cn1ccc(=O)nc1O,3.28625,1.43801,1.00661,6.7082,71.33,-0.2294,-0.0196,0.2098,1106.7898,0.114278,-454.015579,-454.007696,-454.006752,-454.048474,28.927,-1558.230976309,-1566.615751567,-1574.912675565,-1455.487672721 -gdb_29878,CN1C=NC(=N)C=C1C,3.10766,1.39696,0.9755,6.6617,86.1,-0.1995,-0.0113,0.1882,1197.8236,0.149502,-398.171906,-398.163413,-398.162468,-398.205106,31.644,-1780.389870106,-1791.058150615,-1801.133435119,-1657.98545453 -gdb_29879,CN1C=NC(=N)C=C1O,3.28414,1.40519,0.99024,5.8924,78.27,-0.1981,-0.0103,0.1878,1140.6275,0.126241,-434.103911,-434.095805,-434.09486,-434.136682,30.272,-1601.389162802,-1610.522556297,-1619.411848791,-1491.830483965 -gdb_29880,CN1C=NC(=N)N=C1C,3.12939,1.46117,1.00866,7.4584,80.96,-0.2199,-0.0281,0.1918,1152.9277,0.137508,-414.227894,-414.219449,-414.218505,-414.261447,30.751,-1666.918672654,-1676.727893342,-1686.21080935,-1551.113141722 -gdb_29881,CN1C=NC(=N)N=C1O,3.31292,1.47521,1.0273,6.3699,73.2,-0.2225,-0.0255,0.197,1094.6391,0.114972,-450.171993,-450.164115,-450.16317,-450.204897,28.75,-1495.507059196,-1503.89434449,-1512.190640979,-1392.409213023 -gdb_29882,Cc1cc(=O)ncn1C,3.12833,1.39226,0.97524,8.2194,79.19,-0.2239,-0.0192,0.2047,1176.4268,0.137156,-418.06964,-418.061316,-418.060372,-418.102695,30.718,-1728.487973207,-1738.373749993,-1747.856666001,-1612.730132959 -gdb_29883,Cn1cnc(=O)cc1N,3.23154,1.40192,0.98536,8.8009,76.15,-0.217,-0.0112,0.2058,1142.0046,0.126448,-434.121705,-434.113629,-434.112685,-434.154276,30.42,-1612.555057948,-1621.707276713,-1630.597196716,-1502.870877311 -gdb_29884,Cn1cnc(=O)cc1O,3.3036,1.40124,0.99003,7.463,71.73,-0.2267,-0.0171,0.2096,1119.2785,0.113932,-454.002697,-453.994787,-453.993843,-454.035298,29.275,-1550.147405371,-1558.515237886,-1566.812161884,-1447.219614137 -gdb_29885,Cc1nc(=O)ncn1C,3.15043,1.45736,1.00902,8.8094,74.24,-0.239,-0.0359,0.2032,1131.9282,0.125109,-434.127329,-434.119012,-434.118067,-434.161026,29.856,-1616.084168564,-1625.08515766,-1633.974450154,-1507.106563061 -gdb_29886,Cn1cnc(=O)nc1N,3.25754,1.47269,1.02232,9.4219,71.15,-0.2349,-0.0243,0.2106,1095.9306,0.114718,-450.187849,-450.179864,-450.178919,-450.220673,29.428,-1505.4568419,-1513.776983731,-1522.07328022,-1402.308795007 -gdb_29887,Cn1cnc(=O)nc1O,3.33331,1.47208,1.02773,7.6884,66.79,-0.2466,-0.0335,0.2131,1073.7223,0.10259,-470.072079,-470.064354,-470.06341,-470.104909,27.823,-1445.081063465,-1452.675804892,-1460.379732885,-1348.674345759 -gdb_29888,CN1C=CC(=N)NC1=O,3.24494,1.42888,0.99832,2.6236,77.49,-0.223,-0.0265,0.1965,1134.0676,0.12688,-434.142766,-434.134714,-434.13377,-434.175867,29.737,-1625.771024997,-1634.938303978,-1643.828223981,-1516.41942413 -gdb_29889,CN1C=CC(=N)OC1=O,3.26008,1.4734,1.02135,4.3462,73.8,-0.2356,-0.0417,0.1939,1101.4859,0.113598,-454.012308,-454.004265,-454.003321,-454.045929,28.889,-1556.17839437,-1564.462768188,-1572.7596921861,-1453.890662316 -gdb_29890,CN1C=CC(=O)NC1=N,3.28007,1.41929,0.99677,3.251,76.55,-0.2236,-0.0294,0.1942,1130.5254,0.126903,-434.138542,-434.130593,-434.129649,-434.171178,29.819,-1623.120426981,-1632.352339389,-1641.242259392,-1513.477034429 -gdb_29891,Cn1ccc(=O)[nH]c1=O,3.26063,1.43003,1.00037,4.4076,71.28,-0.2434,-0.0398,0.2036,1111.3964,0.114761,-454.047693,-454.039805,-454.038861,-454.080921,28.631,-1578.382800335,-1586.764438048,-1595.061362046,-1475.848457244 -gdb_29892,CN1C=CC(=O)OC1=N,3.2979,1.45763,1.01724,4.7959,73.28,-0.2351,-0.0461,0.189,1100.6155,0.113725,-454.009627,-454.00173,-454.000786,-454.042434,28.945,-1554.4960427411,-1562.872032873,-1571.168956871,-1451.697518361 -gdb_29893,CN1C=NC(=N)NC1=O,3.34505,1.4653,1.02548,3.9127,72.37,-0.2432,-0.0391,0.2041,1094.7784,0.115515,-450.206079,-450.198195,-450.197251,-450.239073,28.508,-1516.89633097,-1525.27985121,-1533.576775208,-1413.854960607 -gdb_29894,CN1C=NC(=N)OC1=O,3.35884,1.50172,1.04453,4.4612,68.76,-0.263,-0.055,0.208,1066.4601,0.102046,-470.069085,-470.06127,-470.060326,-470.102176,27.734,-1443.202301519,-1450.740567136,-1458.444495129,-1346.959363662 -gdb_29895,CN1C=NC(=O)NC1=N,3.34122,1.45424,1.01967,4.2408,71.54,-0.2544,-0.0411,0.2133,1095.2841,0.115456,-450.198337,-450.190583,-450.189638,-450.230899,28.553,-1512.038156292,-1520.503252702,-1528.799549191,-1408.725702041 -gdb_29896,CN1C=NC(=O)OC1=N,3.35423,1.49403,1.04034,5.1981,68.1,-0.2682,-0.0589,0.2093,1066.2587,0.102236,-470.068671,-470.060965,-470.060021,-470.101418,27.707,-1442.942512793,-1450.549176891,-1458.253104884,-1346.48371184 -gdb_29897,CC(=O)c1ccn(c1)C,4.08927,1.03331,0.83353,4.3449,82.98,-0.218,-0.0174,0.2007,1372.6215,0.147379,-402.013431,-402.004297,-402.003353,-402.048191,32.58,-1841.8204911701,-1852.0871659191,-1862.163077932,-1720.7551798 -gdb_29898,Cn1ccc(c1)C(=O)N,4.19316,1.04133,0.84007,4.1075,78.59,-0.2152,0.006,0.2211,1334.3007,0.137263,-418.08206,-418.073266,-418.072322,-418.116189,32.124,-1736.2816349871,-1745.8724825431,-1755.355398551,-1621.1977394051 -gdb_29899,CC(=O)c1cn(cn1)C,4.2702,1.05033,0.85191,5.0668,78.47,-0.2331,-0.0272,0.2059,1335.1541,0.135975,-418.074384,-418.065394,-418.064449,-418.109209,31.315,-1731.464875903,-1740.9327316951,-1750.415020194,-1616.817726585 -gdb_29900,Cn1cc(nc1)C(=O)N,4.40821,1.06145,0.86011,4.5893,74.02,-0.2326,-0.0009,0.2317,1294.1168,0.125816,-434.147485,-434.138712,-434.137768,-434.181725,30.96,-1628.732239968,-1637.44708496,-1646.337004963,-1520.095371852 -gdb_29901,Cn1ccc(c1)C2CC2,5.22018,0.91428,0.83368,1.957,88.79,-0.1917,0.0471,0.2388,1440.9589,0.172135,-366.034753,-366.025995,-366.025051,-366.068883,32.807,-1991.533470917,-2003.8138220471,-2015.07572607,-1856.9578907771 -gdb_29902,CN1C=CC(=C1)C1CN1,4.25804,0.99759,0.85708,3.8549,84.07,-0.2045,0.0368,0.2413,1372.8192,0.161214,-382.074619,-382.066003,-382.065059,-382.109091,31.66,-1867.945573367,-1879.4258505221,-1890.09475854,-1739.961975272 -gdb_29903,CN1C=CC(=C1)C1CO1,5.47812,0.91816,0.83423,3.5345,81.45,-0.2047,0.0367,0.2415,1390.9304,0.148221,-401.957719,-401.949222,-401.948278,-401.991687,30.979,-1806.860709762,-1817.5271077441,-1827.603019757,-1685.298411264 -gdb_29904,Cn1ccc(c1)N2CC2,4.54052,1.03005,0.87889,2.2566,85.17,-0.1807,0.047,0.2276,1344.4592,0.160201,-382.067133,-382.05846,-382.057515,-382.101512,31.927,-1863.248040993,-1874.6925501351,-1885.360830644,-1735.2060845611 -gdb_29905,Cn1cc(nc1)C2CC2,4.28253,1.00497,0.87488,3.4888,83.71,-0.2039,0.0315,0.2354,1368.7353,0.160784,-382.096531,-382.087898,-382.086953,-382.131757,31.473,-1881.695550575,-1893.165160077,-1903.833440586,-1754.185094266 -gdb_29906,CN1C=NC(=C1)C1CN1,5.68309,0.94962,0.86868,4.9541,81.09,-0.2071,0.0255,0.2326,1353.5356,0.150241,-398.141312,-398.133027,-398.132083,-398.1749,30.205,-1761.19185976,-1771.9906621411,-1782.066574154,-1639.030917676 -gdb_29907,CN1C=NC(=C1)C1CO1,4.40426,1.02329,0.88221,3.6617,76.27,-0.2174,0.0249,0.2423,1312.1666,0.13703,-418.019474,-418.011211,-418.010267,-418.05328,29.592,-1697.008356713,-1706.932411548,-1716.415327556,-1581.721775724 -gdb_29908,Cn1cc(nc1)N2CC2,5.63831,0.98669,0.90337,3.1913,81.04,-0.2101,0.0321,0.2422,1320.8592,0.149295,-398.132941,-398.124643,-398.123699,-398.166768,30.35,-1755.938981921,-1766.729626685,-1776.805538698,-1633.928014488 -gdb_29909,Cc1c(ccn1C)C#C,3.26339,1.28456,0.9325,3.1338,90.44,-0.1945,0.0204,0.215,1242.7974,0.146591,-364.829355,-364.81998,-364.819035,-364.863548,34.351,-1862.986997249,-1873.103069838,-1883.178354342,-1741.821911948 -gdb_29910,Cn1ccc(c1N)C#C,3.35626,1.29778,0.94383,2.936,87.18,-0.181,0.0283,0.2093,1211.4405,0.135942,-380.876604,-380.867479,-380.866535,-380.910115,34.031,-1744.031998646,-1753.4157682321,-1762.89868424,-1628.8163261741 -gdb_29911,Cn1ccc(c1O)C#C,3.41232,1.30843,0.95152,2.0453,82.83,-0.1852,0.0298,0.215,1188.2813,0.123316,-400.755957,-400.746934,-400.74599,-400.789893,33.128,-1680.5958588181,-1689.1550815781,-1698.045001581,-1572.384441804 -gdb_29912,Cc1c(ccn1C)C#N,3.25499,1.29493,0.93726,6.6728,83.62,-0.2214,0.0001,0.2215,1212.5437,0.136729,-380.938397,-380.929474,-380.928529,-380.972407,31.895,-1782.807662283,-1792.3181886871,-1801.800477186,-1667.905116802 -gdb_29913,Cn1ccc(c1N)C#N,3.3529,1.30762,0.94849,6.2827,80.43,-0.2036,0.0096,0.2133,1181.5231,0.126042,-396.985983,-396.977314,-396.97637,-397.019328,31.591,-1664.064134213,-1672.84486765,-1681.734787653,-1555.121669214 -gdb_29914,Cn1ccc(c1O)C#N,3.40957,1.31487,0.95469,5.4959,76.12,-0.211,0.0096,0.2206,1160.3477,0.113554,-416.864228,-416.855713,-416.854769,-416.897867,30.561,-1599.9327144131,-1607.921531492,-1616.21845549,-1497.9123011931 -gdb_29915,Cc1c(ncn1C)C#C,3.32444,1.3005,0.94589,4.7048,85.91,-0.2061,0.0106,0.2167,1215.2337,0.135393,-380.887831,-380.878742,-380.877798,-380.921591,32.933,-1751.077042189,-1760.483402099,-1769.966318107,-1636.017619458 -gdb_29916,Cn1cnc(c1N)C#C,3.42379,1.31278,0.95692,4.765,82.81,-0.1922,0.0196,0.2118,1184.2195,0.12458,-396.93442,-396.92549,-396.924546,-396.9679,32.665,-1631.707887646,-1640.3248412341,-1649.214761237,-1522.850136362 -gdb_29917,Cn1cnc(c1O)C#C,3.48178,1.32068,0.9633,3.803,78.57,-0.1982,0.0194,0.2176,1162.4764,0.112068,-416.812754,-416.803992,-416.803048,-416.846482,31.658,-1567.632316147,-1575.466138503,-1583.763062501,-1465.667751228 -gdb_29918,Cc1c(ncn1C)C#N,3.31669,1.31058,0.95059,7.9138,79.17,-0.2376,-0.0111,0.2265,1185.7026,0.125378,-396.994939,-396.986272,-396.985328,-397.02852,30.601,-1669.684104817,-1678.466093272,-1687.356013275,-1560.889731942 -gdb_29919,Cn1cnc(c1N)C#N,3.4227,1.32238,0.96157,7.8061,76.18,-0.218,0.0001,0.2181,1154.8902,0.114608,-413.042018,-413.033562,-413.032618,-413.075205,30.317,-1550.622429684,-1558.647642285,-1566.944566283,-1447.95819223 -gdb_29920,Cn1cnc(c1O)C#N,3.47968,1.32763,0.96683,6.7688,71.93,-0.2281,-0.0023,0.2258,1134.6866,0.102119,-432.91933,-432.911031,-432.910087,-432.952847,29.214,-1485.905543987,-1493.140722757,-1500.84465075,-1390.185948636 -gdb_29921,Cc1ccn(c1C#C)C,2.01518,1.89931,0.98993,1.6599,91.26,-0.194,0.0046,0.1986,1188.3017,0.146386,-364.829402,-364.819808,-364.818864,-364.864571,34.409,-1863.016490172,-1872.9951382901,-1883.071050303,-1742.463853655 -gdb_29922,Cc1ccn(c1C#N)C,2.02035,1.91526,0.99553,4.2955,84.58,-0.2238,-0.0166,0.2072,1162.3851,0.13654,-380.935968,-380.926855,-380.925911,-380.970709,31.945,-1781.283442922,-1790.6747426161,-1800.157658624,-1666.83960652 -gdb_29923,Cn1ccc(c1C#C)N,2.03754,1.92222,0.99654,1.4828,88.52,-0.1751,0.0112,0.1863,1156.3823,0.135751,-380.875834,-380.866553,-380.865609,-380.909917,34.262,-1743.548816716,-1752.8346948981,-1762.317610906,-1628.692079392 -gdb_29924,Cn1ccc(c1C#N)N,2.04086,1.93967,1.00179,4.3231,81.85,-0.1995,-0.0081,0.1914,1130.6978,0.125838,-396.983314,-396.974491,-396.973547,-397.017456,31.816,-1662.389312692,-1671.073409743,-1679.963329746,-1553.946972366 -gdb_29925,Cn1ccc(c1C#C)O,2.0408,1.93376,0.99917,2.3611,83.84,-0.1885,0.004,0.1926,1134.6096,0.12327,-400.75373,-400.74466,-400.743715,-400.788412,33.038,-1679.198396275,-1687.7281261121,-1696.617418606,-1571.455100975 -gdb_29926,Cn1ccc(c1C#N)O,2.03874,1.95275,1.00371,3.9122,77.17,-0.2175,-0.0167,0.2008,1109.8938,0.113544,-416.859536,-416.851019,-416.850075,-416.893605,30.423,-1596.988442185,-1604.9760042461,-1613.272928244,-1495.237857835 -gdb_29927,Cc1c(n(cn1)C)C#C,2.07155,1.87844,0.99739,3.0858,86.17,-0.2086,-0.0056,0.203,1165.382,0.135271,-380.891317,-380.882053,-380.881109,-380.925662,33.032,-1753.264538563,-1762.561084398,-1772.044000406,-1638.572208597 -gdb_29928,Cc1c(n(cn1)C)C#N,2.07414,1.8946,1.00255,3.5282,79.76,-0.2396,-0.0278,0.2118,1139.9659,0.125275,-396.996369,-396.98754,-396.986596,-397.030496,30.674,-1670.581442687,-1679.2617746841,-1688.151694687,-1562.129689726 -gdb_29929,Cn1cnc(c1C#C)N,2.10054,1.89565,1.00367,2.3576,83.72,-0.1831,0.0026,0.1857,1134.1563,0.124656,-396.941774,-396.932807,-396.931863,-396.975346,32.904,-1636.322588832,-1644.916324587,-1653.80624459,-1527.522568376 -gdb_29930,Cn1cnc(c1C#N)N,2.10547,1.91058,1.0088,3.3057,77.24,-0.2089,-0.0175,0.1914,1108.5129,0.114789,-413.048122,-413.039675,-413.03873,-413.081336,30.462,-1554.45274462,-1562.483604802,-1570.779901291,-1451.805449909 -gdb_29931,Cn1cnc(c1C#C)O,2.15033,1.86742,1.00577,2.8155,79.13,-0.1964,-0.0024,0.1941,1114.3729,0.112481,-416.81976,-416.811159,-416.810215,-416.853048,31.444,-1572.028644201,-1579.963495506,-1588.260419504,-1469.787975322 -gdb_29932,Cn1cnc(c1C#N)O,2.15797,1.88209,1.01171,4.7931,72.63,-0.2269,-0.0243,0.2026,1088.2791,0.102649,-432.925076,-432.916991,-432.916047,-432.958031,28.911,-1489.511210701,-1496.880676397,-1504.58460439,-1393.438955292 -gdb_29933,Cc1ccn(c1C=O)C,2.32038,1.6785,0.98586,2.7941,84.99,-0.221,-0.0383,0.1827,1182.2438,0.147553,-402.011754,-402.002588,-402.001644,-402.046592,32.471,-1840.768158577,-1851.0147530381,-1861.090665051,-1719.751792909 -gdb_29934,Cn1ccc(c1C=O)N,2.36474,1.71402,1.00088,3.9212,82.85,-0.1905,-0.027,0.1636,1142.2481,0.137062,-418.063177,-418.054601,-418.053657,-418.096165,32.087,-1724.43238254,-1734.160027058,-1743.642943066,-1608.632499189 -gdb_29935,Cn1ccc(c1C=O)O,2.47604,1.69844,1.01386,5.0094,77.82,-0.2123,-0.0421,0.1702,1113.2333,0.125085,-437.943741,-437.935602,-437.934658,-437.976604,29.937,-1661.756156111,-1670.8694693181,-1679.759389321,-1552.615398268 -gdb_29936,Cc1c(n(cn1)C)C=O,2.20467,1.75254,0.98844,4.5192,80.09,-0.2358,-0.0498,0.1859,1163.3248,0.136064,-418.068872,-418.059941,-418.058997,-418.102994,31.339,-1728.006046295,-1737.510925118,-1746.993841126,-1612.91775815 -gdb_29937,Cn1cnc(c1C=O)N,2.37865,1.74056,1.01201,3.6552,77.68,-0.2002,-0.0342,0.166,1116.616,0.125705,-434.128486,-434.120049,-434.119105,-434.161343,30.956,-1616.810196477,-1625.735884493,-1634.625804496,-1507.305483414 -gdb_29938,Cn1cnc(c1C=O)O,2.5034,1.72015,1.02619,5.7802,72.49,-0.2253,-0.0523,0.173,1087.7411,0.113946,-454.005675,-453.997801,-453.996857,-454.038188,28.585,-1552.016127173,-1560.406550012,-1568.70347401,-1449.033115147 -gdb_29939,Cc1ccn(c(=O)c1)C,3.28014,1.32906,0.95702,3.9444,84.01,-0.2081,-0.0268,0.1813,1224.7734,0.148498,-402.031084,-402.022453,-402.021509,-402.064501,31.902,-1852.8979075471,-1863.480219323,-1873.556131336,-1730.98985159 -gdb_29940,Cc1ccn(c(=O)n1)C,3.31828,1.39282,0.9931,5.4555,79.77,-0.2288,-0.0445,0.1843,1175.7345,0.136577,-418.085281,-418.076748,-418.075804,-418.118836,30.944,-1738.302841476,-1748.0574688811,-1757.540384889,-1622.858755728 -gdb_29941,Cn1ccc(cc1=O)N,3.31273,1.34977,0.96539,4.6681,81.25,-0.1996,-0.0129,0.1866,1183.0054,0.137863,-418.085317,-418.076974,-418.076029,-418.118131,31.835,-1738.3254318,-1748.199285915,-1757.681574414,-1622.416361883 -gdb_29942,Cn1ccc(nc1=O)N,3.34421,1.42468,1.00561,5.7499,76.96,-0.2215,-0.0249,0.1966,1131.1573,0.126236,-434.149162,-434.140925,-434.139981,-434.181926,30.818,-1629.784572561,-1638.835762377,-1647.72568238,-1520.221501161 -gdb_29943,CN1C=CC([O-])=CC1=[NH2+],3.18172,1.36704,0.9637,7.462,80.81,-0.2021,-0.0005,0.2016,1177.8666,0.138132,-418.062781,-418.054559,-418.053615,-418.095374,31.461,-1724.183888976,-1734.13367168,-1743.616587688,-1608.13613957 -gdb_29944,Cn1ccc(cc1=O)O,3.32523,1.35112,0.96649,2.843,76.02,-0.2103,-0.0218,0.1885,1158.589,0.125672,-437.962854,-437.954876,-437.953932,-437.995433,30.218,-1673.749735628,-1682.9640777841,-1691.853997787,-1564.430765229 -gdb_29945,Cn1ccc(nc1=O)O,3.35622,1.42851,1.00828,4.3403,71.73,-0.2335,-0.0379,0.1956,1106.9527,0.114516,-454.030129,-454.02244,-454.021496,-454.06252,28.671,-1567.361232259,-1575.867744263,-1584.164668261,-1464.301664135 -gdb_29946,Cc1cc(=O)n(cn1)C,3.3434,1.36103,0.97898,2.2874,79.11,-0.2349,-0.0361,0.1989,1186.9375,0.137117,-418.089954,-418.081542,-418.080598,-418.123119,30.715,-1741.235191033,-1751.065747027,-1760.548663035,-1625.546376775 -gdb_29947,CN1C=NC(C)=NC1=N,3.34278,1.42257,1.01034,2.3941,79.9,-0.2279,-0.0447,0.1832,1159.9921,0.137776,-414.245416,-414.237056,-414.236112,-414.278494,30.628,-1677.913885352,-1687.776444305,-1697.259360313,-1561.810287645 -gdb_29948,Cc1ncn(c(=O)n1)C,3.38398,1.42456,1.01511,4.0932,74.46,-0.2578,-0.0537,0.204,1139.7374,0.125141,-434.14672,-434.138366,-434.137422,-434.180058,29.81,-1628.252195583,-1637.229966846,-1646.119886849,-1519.049314349 -gdb_29949,Cn1cnc(cc1=O)N,3.3778,1.38738,0.98993,3.011,76.65,-0.2146,-0.0213,0.1933,1143.2901,0.126568,-434.149548,-434.14141,-434.140466,-434.182144,30.615,-1630.026791035,-1639.140104242,-1648.030024245,-1520.358298123 -gdb_29950,Cn1cnc(nc1=O)N,3.40753,1.46286,1.03003,4.1343,71.74,-0.2464,-0.0323,0.2142,1093.4887,0.114637,-450.215433,-450.207076,-450.206131,-450.248775,29.756,-1522.766050156,-1530.852758639,-1539.149055128,-1419.943052925 -gdb_29951,CN1C=NC(O)=CC1=N,3.37661,1.38493,0.98812,2.2308,76.85,-0.205,-0.0265,0.1785,1139.9941,0.127096,-434.12343,-434.115699,-434.114755,-434.155551,29.645,-1613.637510973,-1623.006220343,-1631.896140346,-1503.670951286 -gdb_29952,Cn1cnc(cc1=O)O,3.39982,1.38985,0.99263,3.8334,71.54,-0.2307,-0.0341,0.1966,1118.9957,0.11458,-454.028651,-454.020941,-454.019997,-454.060998,28.76,-1566.433773957,-1574.927108272,-1583.22403227,-1463.346595437 -gdb_29953,CN1C=NC(O)=NC1=N,3.40611,1.45491,1.02593,3.9798,71.85,-0.2297,-0.0412,0.1885,1093.1305,0.115719,-450.186693,-450.179129,-450.178185,-450.218836,28.348,-1504.731441496,-1513.315764616,-1521.612688614,-1401.156060974 -gdb_29954,Cn1cnc(nc1=O)O,3.42146,1.46482,1.03227,3.1754,66.48,-0.2651,-0.0496,0.2155,1071.2729,0.103245,-470.090394,-470.0829,-470.081956,-470.122685,27.354,-1456.5738908,-1464.313586806,-1472.017514799,-1359.828945743 -gdb_29955,Cc1c(ccn1C)C=O,3.26726,1.22367,0.90028,6.0399,84.27,-0.2169,-0.0218,0.1951,1268.0833,0.147283,-402.009012,-401.99987,-401.998926,-402.043207,32.643,-1839.047528899,-1849.309183576,-1859.385095589,-1717.627674944 -gdb_29956,Cn1ccc(c1N)C=O,3.37856,1.22736,0.90731,6.124,81.46,-0.1998,-0.0156,0.1842,1239.3384,0.136503,-418.056838,-418.047953,-418.047009,-418.090376,32.373,-1720.4546029891,-1729.9883472261,-1739.471263234,-1604.999849588 -gdb_29957,Cn1ccc(c1O)C=O,3.44252,1.22771,0.91021,5.1106,77.23,-0.2084,-0.0195,0.1889,1220.1082,0.123834,-437.935603,-437.92682,-437.925875,-437.969583,31.38,-1656.6494878691,-1665.3586852801,-1674.247977774,-1548.209657579 -gdb_29958,Cc1c(ncn1C)C=O,3.32751,1.23825,0.91275,7.6553,79.89,-0.2338,-0.03,0.2038,1241.4191,0.135876,-418.064409,-418.055492,-418.054547,-418.098298,31.393,-1725.205473628,-1734.7191375771,-1744.201426076,-1609.970975886 -gdb_29959,Cn1cnc(c1N)C=O,3.45179,1.24107,0.9198,7.9809,77.34,-0.215,-0.0223,0.1927,1212.568,0.124978,-434.111889,-434.103186,-434.102242,-434.145362,31.147,-1606.395429604,-1615.154200226,-1624.044120229,-1497.277262085 -gdb_29960,Cn1cnc(c1O)C=O,3.51851,1.24099,0.92274,6.7933,73.09,-0.2266,-0.0282,0.1984,1193.2809,0.112401,-453.989711,-453.981155,-453.980211,-454.023536,30.041,-1541.998573497,-1549.961035198,-1558.257959196,-1439.838853279 -gdb_29961,CN1C=CN(C=O)C1=N,3.63214,1.28363,0.95415,3.0303,76,-0.1968,-0.027,0.1697,1174.9723,0.12469,-434.113745,-434.105116,-434.104171,-434.148214,30.605,-1607.560086308,-1616.365292596,-1625.25458509,-1499.066917753 -gdb_29962,Cn1ccn(c1=O)C=O,3.66852,1.29409,0.96247,4.4486,70.68,-0.2184,-0.0307,0.1877,1152.9002,0.113244,-454.025904,-454.017724,-454.01678,-454.058981,29.175,-1564.710006734,-1572.908411819,-1581.205335817,-1462.080909784 -gdb_29963,Cn1ccc(c1)CC#C,3.54289,1.02435,0.80264,2.048,84.8,-0.2018,0.0435,0.2453,1405.0267,0.147011,-364.813321,-364.804167,-364.803223,-364.848164,33.387,-1852.925517943,-1863.1802700211,-1873.256182034,-1732.168313492 -gdb_29964,Cn1ccc(c1)CC#N,4.66197,0.8654,0.81284,5.6896,80.59,-0.2182,0.0253,0.2436,1425.1533,0.136951,-380.922359,-380.913584,-380.912639,-380.957358,31.166,-1772.743672941,-1782.3470706771,-1791.829359176,-1658.461733861 -gdb_29965,Cn1cc(nc1)CC#C,3.75805,1.02123,0.81109,3.5935,80.26,-0.2185,0.0311,0.2496,1379.0973,0.135841,-380.876444,-380.867545,-380.866601,-380.910964,32.008,-1743.931597206,-1753.457183826,-1762.940099834,-1629.349081315 -gdb_29966,Cn1cc(nc1)CC#N,3.79458,1.02593,0.81578,4.6286,75.28,-0.2336,0.018,0.2516,1345.3118,0.125655,-396.98568,-396.977151,-396.976207,-397.020154,29.837,-1663.873998986,-1672.742583683,-1681.632503686,-1555.639991648 -gdb_29967,Cn1ccc(c1)CC=O,3.90199,0.8893,0.7766,3.9564,81.7,-0.2087,-0.0097,0.1991,1468.6473,0.147065,-401.993438,-401.98427,-401.983325,-402.029487,32.106,-1829.2747037331,-1839.520043176,-1849.59532768,-1709.0182514641 -gdb_29968,Cn1ccc(c1)NC=O,5.50641,0.91942,0.79195,4.9965,80.86,-0.194,0.0196,0.2136,1400.8075,0.137078,-418.064821,-418.056138,-418.055194,-418.098944,31.301,-1725.464007336,-1735.124508391,-1744.607424399,-1610.3763467 -gdb_29969,CN1C=CC(OC=N)=C1,6.1671,0.82748,0.75019,4.8067,80.22,-0.2081,0.0219,0.23,1491.6488,0.13623,-418.030523,-418.021709,-418.020765,-418.065162,31.298,-1703.9417036541,-1713.52000103,-1723.002917038,-1589.177837662 -gdb_29970,Cn1ccc(c1)OC=O,5.93604,0.82702,0.75287,5.8614,74.51,-0.219,0.0057,0.2247,1461.2978,0.123938,-437.934009,-437.925352,-437.924408,-437.968658,30.283,-1655.649238523,-1664.437502068,-1673.3274220711,-1547.629211754 -gdb_29971,Cn1cc(nc1)CC=O,4.64195,0.84361,0.7793,5.2769,76.97,-0.2209,-0.0119,0.209,1464.7251,0.135904,-418.055987,-418.047079,-418.046135,-418.091405,30.775,-1719.92059283,-1729.43990436,-1738.922820368,-1605.645556349 -gdb_29972,Cn1cc(nc1)NC=N,3.78289,1.09635,0.85458,1.1872,80,-0.1883,0.0262,0.2145,1318.0091,0.138383,-414.231635,-414.223103,-414.222159,-414.265294,30.978,-1669.266183823,-1679.020811228,-1688.503727236,-1553.527168845 -gdb_29973,Cn1cc(nc1)NC=O,3.80867,1.10175,0.85919,2.7704,75.08,-0.2049,0.0111,0.216,1289.4273,0.12612,-434.133931,-434.125614,-434.12467,-434.16752,29.714,-1620.226982982,-1629.227972078,-1638.117892081,-1511.181606507 -gdb_29974,CN1C=NC(OC=N)=C1,7.11428,0.83977,0.75469,5.3113,76.82,-0.2114,0.0177,0.2291,1459.5627,0.125159,-434.09759,-434.088954,-434.08801,-434.132776,29.928,-1597.422678413,-1606.223492138,-1615.113412141,-1489.379433811 -gdb_29975,Cn1cc(nc1)OC=O,7.00516,0.83571,0.75677,6.911,70.97,-0.227,0.0051,0.2321,1430.4289,0.112889,-453.99944,-453.991068,-453.990124,-454.03347,28.92,-1548.103608558,-1556.181531915,-1564.478455913,-1446.072527685 -gdb_29976,CC1C=CC2=C1C=CN2,3.18913,1.59046,1.12395,1.5015,86.41,-0.1759,0.0018,0.1777,1080.7084,0.150541,-364.857601,-364.85018,-364.849235,-364.889154,29.936,-1880.711616463,-1892.0538416381,-1902.129126142,-1757.8899074021 -gdb_29977,CC1C=CC2=C1C=CO2,3.24187,1.59627,1.13267,1.0161,81.76,-0.1915,-0.0143,0.1773,1059.7867,0.138027,-384.723981,-384.716836,-384.715892,-384.75541,28.471,-1809.134802378,-1819.7616672931,-1829.244583301,-1692.9728463341 -gdb_29978,CC1C=CC2=C1N=CN2,3.19037,1.65031,1.153,3.0438,81.43,-0.1901,-0.0078,0.1823,1044.0655,0.139186,-380.914281,-380.907071,-380.906127,-380.945738,28.582,-1767.6746552391,-1778.2601045601,-1787.743020568,-1651.1700792811 -gdb_29979,CC1C=CC2=C1N=CO2,3.24123,1.65252,1.16008,1.5081,76.96,-0.2071,-0.0254,0.1817,1024.7888,0.126591,-400.780929,-400.773949,-400.773005,-400.812294,27.263,-1696.2660135661,-1706.1072372131,-1714.997157216,-1586.4412709131 -gdb_29980,Cn1ccc2c1C=CC2,3.19192,1.63473,1.09593,1.6478,87.72,-0.1743,0.0034,0.1777,1090.8465,0.149862,-364.854163,-364.846448,-364.845504,-364.886594,29.78,-1878.554240521,-1889.7119780501,-1899.787890063,-1756.283484362 -gdb_29981,Cn1ccc2c1cc[nH]2,3.3211,1.66332,1.11605,0.1036,82.77,-0.1694,0.0366,0.206,1053.3863,0.138954,-380.917031,-380.909264,-380.90832,-380.949738,29.705,-1769.400304989,-1779.6362317971,-1789.119147805,-1653.6801152811 -gdb_29982,Cn1ccc2c1cco2,3.39111,1.66255,1.12351,2.6197,78.33,-0.1843,0.0177,0.2021,1033.37,0.12672,-400.784033,-400.77666,-400.775716,-400.816594,27.947,-1698.2138015021,-1707.8084141121,-1716.698334115,-1589.139559613 -gdb_29983,Cn1ccc2c1nc[nH]2,3.32005,1.73604,1.14844,1.5905,78.28,-0.1837,0.0234,0.2071,1014.7652,0.127901,-396.97698,-396.969535,-396.968591,-397.009172,28.144,-1658.4146706861,-1667.9634751391,-1676.853395142,-1548.74868781 -gdb_29984,Cn1ccc2c1nco2,3.38736,1.7313,1.15427,1.871,73.96,-0.1993,0.0017,0.201,996.3644,0.115481,-416.843539,-416.836392,-416.835448,-416.875607,26.626,-1586.9501807121,-1595.797430103,-1604.094354101,-1483.943950853 -gdb_29985,Cn1cnc2c1C=CC2,3.2881,1.64194,1.11025,3.3714,82.5,-0.1885,-0.0062,0.1823,1065.2566,0.138641,-380.911466,-380.904029,-380.903085,-380.943437,28.459,-1765.908217404,-1776.351222182,-1785.83413819,-1649.726181072 -gdb_29986,Cn1cnc2c1cc[nH]2,3.43805,1.67216,1.13304,2.0184,78.02,-0.184,0.024,0.2079,1026.7698,0.128074,-396.977379,-396.970039,-396.969095,-397.009127,28.109,-1658.665046777,-1668.279739675,-1677.169659678,-1548.720449905 -gdb_29987,Cn1cnc2c1cco2,3.51703,1.67378,1.14225,4.4309,73.56,-0.1999,0.0052,0.2051,1006.2415,0.115723,-416.842838,-416.835843,-416.834899,-416.87442,26.457,-1586.510296903,-1595.452927662,-1603.74985166,-1483.19909767 -gdb_29988,Cn1cnc2c1nc[nH]2,3.43267,1.74133,1.16373,0.3665,73.34,-0.1988,0.0115,0.2102,989.8143,0.116839,-413.034302,-413.027182,-413.026238,-413.066123,26.608,-1545.78057024,-1554.644134865,-1562.941058863,-1442.259155492 -gdb_29989,Cn1cnc2c1nco2,3.51,1.73881,1.17137,3.039,69.02,-0.2162,-0.0105,0.2058,970.887,0.104319,-432.899193,-432.892353,-432.891409,-432.930832,25.18,-1473.269395254,-1481.420109655,-1489.124037648,-1376.371338001 -gdb_29990,OC1C=CC2=C1C=CN2,3.26322,1.58212,1.1141,3.273,78.81,-0.1829,-0.0151,0.1677,1040.5257,0.127073,-400.777203,-400.77002,-400.769076,-400.808612,28.7,-1693.9279150321,-1703.6417543521,-1712.531674355,-1584.130782775 -gdb_29991,OC1C=CC2=C1C=CO2,3.32362,1.58386,1.12013,0.8179,74.16,-0.1988,-0.0311,0.1677,1020.9762,0.114491,-420.642513,-420.635596,-420.634651,-420.673795,27.281,-1621.6796663171,-1630.6718702871,-1638.968166776,-1518.54040455 -gdb_29992,OC1C=CC2=C1N=CN2,3.27709,1.63317,1.13921,4.6943,73.68,-0.1976,-0.0248,0.1728,1006.8983,0.115559,-416.831631,-416.824616,-416.823672,-416.862982,27.442,-1579.4778035401,-1588.407884119,-1596.704808117,-1476.0216497281 -gdb_29993,OC1C=CC2=C1N=CO2,3.33655,1.6311,1.14369,2.4501,69.26,-0.215,-0.0421,0.1729,988.8028,0.102928,-436.697399,-436.690628,-436.689684,-436.728625,26.136,-1507.5169539471,-1515.7115939781,-1523.415521971,-1410.7199256431 -gdb_29994,CC1C=CC2=C1NC=C2,3.14209,1.61721,1.13228,2.0886,84.99,-0.1799,0.0101,0.19,1075.6861,0.150571,-364.855862,-364.848427,-364.847483,-364.88747,29.913,-1879.6203783121,-1890.9538183611,-1901.029730374,-1756.8331822461 -gdb_29995,CC1C=CC2=C1NC=N2,3.22476,1.62863,1.14777,3.8226,80.33,-0.1919,0.0007,0.1926,1047.6617,0.139242,-380.91275,-380.905548,-380.904604,-380.944238,28.525,-1766.7139389601,-1777.3044083531,-1786.787324361,-1650.2288157811 -gdb_29996,CC1C=CC2=C1OC=C2,3.14387,1.65472,1.15025,0.3709,80.22,-0.1961,-0.005,0.1911,1049.3777,0.138023,-384.721661,-384.714472,-384.713528,-384.753174,28.502,-1807.678981498,-1818.2782360171,-1827.761152025,-1691.5697362101 -gdb_29997,CC1C=CC2=C1OC=N2,3.22497,1.66251,1.16399,2.1194,75.74,-0.2094,-0.0155,0.1939,1023.038,0.126627,-400.778911,-400.771917,-400.770972,-400.810329,27.25,-1694.9997004041,-1704.8321389251,-1713.721431419,-1585.2082157281 -gdb_29998,Cn1ccc2c1CC=C2,3.18574,1.64081,1.09786,2.3264,85.96,-0.1785,0.0129,0.1914,1086.4105,0.149853,-364.852723,-364.844974,-364.84403,-364.885444,29.747,-1877.650627561,-1888.787029784,-1898.862941797,-1755.561849012 -gdb_29999,Cn1ccc2c1[nH]cc2,3.25035,1.70301,1.12545,3.3732,81.86,-0.1747,0.0495,0.2242,1047.6464,0.138306,-380.911343,-380.903223,-380.902279,-380.945638,30.08,-1765.831033797,-1775.8454499281,-1785.328365936,-1651.107328381 -gdb_30000,Cn1ccc2c1[nH]cn2,3.3579,1.7045,1.13876,5.2482,77.55,-0.186,0.0348,0.2208,1021.2175,0.127235,-396.967029,-396.959316,-396.958372,-397.000611,28.505,-1652.1703286271,-1661.5509606681,-1670.440880671,-1543.376583261 -gdb_30001,Cn1ccc2c1occ2,3.24732,1.75274,1.1468,1.6165,77.37,-0.1887,0.0321,0.2208,1019.1849,0.126601,-400.781259,-400.773844,-400.7729,-400.813482,28.099,-1696.473091536,-1706.0413487681,-1714.931268771,-1587.1867516051 -gdb_30002,Cn1ccc2c1ocn2,3.35246,1.74996,1.15842,3.5976,73.16,-0.2016,0.0129,0.2146,994.4006,0.115159,-416.836867,-416.829634,-416.82869,-416.869062,26.844,-1582.763440664,-1591.5567242811,-1599.853648279,-1479.836904448 -gdb_30003,Cn1cnc2c1CC=C2,3.28605,1.64461,1.11126,4.0942,81.25,-0.1899,0.0036,0.1936,1061.9362,0.138731,-380.910306,-380.902876,-380.901932,-380.942268,28.385,-1765.180306964,-1775.627704305,-1785.110620313,-1648.992623051 -gdb_30004,Cn1cnc2c1[nH]cc2,3.34982,1.7081,1.13942,5.279,77.5,-0.1853,0.0353,0.2207,1022.9669,0.127369,-396.967726,-396.960058,-396.959114,-396.999958,28.585,-1652.6077024,-1662.016572346,-1670.906492349,-1542.966819884 -gdb_30005,Cn1cnc2c1[nH]cn2,3.47041,1.71344,1.15548,7.1654,73.15,-0.1993,0.0214,0.2208,995.4337,0.116201,-413.023306,-413.01602,-413.015076,-413.05517,27.048,-1538.880481276,-1547.6398794071,-1555.936803405,-1435.386049415 -gdb_30006,Cn1cnc2c1occ2,3.34228,1.75558,1.15942,3.2503,72.99,-0.2008,0.0196,0.2205,995.6972,0.115389,-416.835513,-416.828376,-416.827432,-416.867409,26.685,-1581.913793478,-1590.767317959,-1599.064241957,-1478.799632071 -gdb_30007,Cn1cnc2c1ocn2,3.46227,1.75592,1.17369,5.256,68.77,-0.2163,0.0007,0.217,969.8771,0.103875,-432.890867,-432.883925,-432.882981,-432.922619,25.478,-1468.04475532,-1476.131463803,-1483.835391796,-1371.217606584 -gdb_30008,OC1C=CC2=C1NC=C2,3.21745,1.60918,1.1235,1.382,77.37,-0.1868,-0.0112,0.1756,1035.6595,0.127213,-400.776342,-400.769191,-400.768246,-400.807772,28.568,-1693.3876297831,-1703.121549391,-1712.010841885,-1583.6036752151 -gdb_30009,OC1C=CC2=C1NC=N2,3.31254,1.61489,1.13582,2.2965,72.61,-0.1993,-0.0209,0.1784,1009.0207,0.115825,-416.832459,-416.825529,-416.824585,-416.863779,27.214,-1579.997380992,-1588.9807998361,-1597.277723834,-1476.5217744011 -gdb_30010,OC1C=CC2=C1OC=C2,3.23696,1.63506,1.13645,1.8441,72.54,-0.2038,-0.0269,0.1769,1012.9643,0.114523,-420.639281,-420.632345,-420.631401,-420.67062,27.26,-1619.6515572291,-1628.631838528,-1636.928762526,-1516.5480634751 -gdb_30011,OC1C=CC2=C1OC=N2,3.32986,1.63864,1.14751,0.6331,68.01,-0.2176,-0.0376,0.18,987.4467,0.103081,-436.696055,-436.68931,-436.688365,-436.727305,26.023,-1506.6735818511,-1514.884537116,-1522.5878376,-1409.8916137631 -gdb_30012,Cn1ccc2c1CCC2,2.98913,1.55695,1.05443,1.9107,87.13,-0.1855,0.0497,0.2352,1159.8974,0.17395,-366.059045,-366.050826,-366.049882,-366.092235,31.14,-2006.776919545,-2019.395498026,-2030.657402049,-1871.611480945 -gdb_30013,Cn1ccc2c1CCN2,3.09477,1.56904,1.06844,1.9895,83.92,-0.1623,0.0478,0.2102,1127.7115,0.162635,-382.093506,-382.085443,-382.084499,-382.126347,30.631,-1879.79733585,-1891.6246254821,-1902.2935335,-1750.790270576 -gdb_30014,Cn1ccc2c1CCO2,3.15117,1.57475,1.07421,3.0641,79.6,-0.1736,0.0423,0.216,1106.4656,0.149814,-401.969705,-401.96167,-401.960726,-402.002796,29.809,-1814.382032636,-1825.3383397761,-1835.414251789,-1692.269408745 -gdb_30015,Cn1ccc2c1COC2,3.11179,1.56167,1.06071,2.9387,79.61,-0.1964,0.0406,0.237,1112.7361,0.149649,-401.970435,-401.962276,-401.961332,-402.003961,29.628,-1814.840114206,-1825.71861023,-1835.794522243,-1693.00045673 -gdb_30016,Cn1ccc2c1NCC2,3.01043,1.61698,1.08129,1.6585,83.66,-0.1686,0.0531,0.2216,1120.2385,0.162682,-382.094915,-382.086862,-382.085918,-382.127553,30.655,-1880.681496031,-1892.5150607531,-1903.183968771,-1751.54704643 -gdb_30017,Cn1ccc2c1OCC2,3.0333,1.65477,1.09465,0.8356,79.42,-0.1683,0.0573,0.2256,1094.6691,0.149713,-401.97201,-401.963815,-401.962871,-402.005534,30.025,-1815.8284408811,-1826.6843465811,-1836.760258594,-1693.987528387 -gdb_30018,Cn1ccc2c1OCO2,3.21632,1.66581,1.11821,2.2099,71.93,-0.1685,0.0419,0.2104,1040.895,0.125671,-437.877606,-437.869833,-437.868889,-437.91012,28.648,-1620.2558483961,-1629.5988298971,-1638.4887499,-1510.896089912 -gdb_30019,Cn1cnc2c1CCC2,3.06788,1.56377,1.06624,3.7397,82.51,-0.2008,0.0363,0.2371,1135.1456,0.162821,-382.118075,-382.110113,-382.109169,-382.150846,29.806,-1895.214604471,-1907.105272512,-1917.77418053,-1766.163613567 -gdb_30020,Cn1cnc2c1CCN2,3.19025,1.5779,1.08297,3.7244,79.34,-0.1719,0.0346,0.2065,1101.5446,0.151556,-398.154412,-398.146632,-398.145687,-398.186827,29.247,-1769.41222766,-1780.5279220861,-1790.60320659,-1646.515217519 -gdb_30021,Cn1cnc2c1CCO2,3.2516,1.58578,1.08986,4.9997,74.96,-0.1852,0.0275,0.2127,1079.9968,0.138794,-418.030084,-418.022338,-418.021394,-418.062709,28.367,-1703.666227203,-1713.914704191,-1723.397620199,-1587.638558085 -gdb_30022,Cn1cnc2c1COC2,3.20415,1.56639,1.07339,4.1951,75.21,-0.2116,0.026,0.2376,1087.9381,0.138523,-418.027399,-418.019559,-418.018615,-418.060266,28.291,-1701.981365538,-1712.1708566801,-1721.653772688,-1586.105553598 -gdb_30023,Cn1cnc2c1OCC2,3.10735,1.65819,1.10427,2.718,74.99,-0.1825,0.0438,0.2264,1071.9455,0.1384,-418.027657,-418.019633,-418.018689,-418.061351,28.694,-1702.14326286,-1712.217292346,-1721.700208354,-1586.786400863 -gdb_30024,Cn1cnc2c1OCO2,3.31249,1.67325,1.13185,3.9986,67.45,-0.1792,0.027,0.2062,1016.445,0.114311,-453.933505,-453.925923,-453.924979,-453.965934,27.372,-1506.728802643,-1515.30245811,-1523.599382108,-1403.693079861 -gdb_30025,CC1C=CC2=CC=CN12,3.16322,1.69746,1.17782,1.8878,86.96,-0.1839,-0.0091,0.1747,1044.6639,0.150426,-364.865291,-364.858017,-364.857073,-364.896807,29.242,-1885.5371606731,-1896.9716296711,-1907.047541684,-1762.6922337791 -gdb_30026,CC1C=CC2=CN=CN12,3.2273,1.6948,1.1841,3.9696,81.75,-0.2021,-0.0204,0.1817,1021.7137,0.139409,-380.922079,-380.915043,-380.914098,-380.953457,27.755,-1772.5679704211,-1783.2626063081,-1792.744894807,-1656.0138212521 -gdb_30027,CC1C=CC2=NC=CN12,3.23909,1.71594,1.1959,3.9858,81.35,-0.2023,-0.0224,0.1799,1016.1624,0.13923,-380.92392,-380.916873,-380.915929,-380.955291,27.873,-1773.72321449,-1784.4109477781,-1793.893863786,-1657.1646727581 -gdb_30028,CC1C=CC2=CNC=C12,3.17715,1.5823,1.11969,1.7637,86.09,-0.1878,0.0113,0.1991,1083.0512,0.150717,-364.859316,-364.851919,-364.850974,-364.890818,29.921,-1881.787794398,-1893.1450797891,-1903.220364293,-1758.9340823781 -gdb_30029,CC1C=CC2=COC=C12,3.2113,1.57929,1.12225,1.1309,81.37,-0.2067,-0.0074,0.1993,1064.6795,0.138401,-384.726042,-384.718961,-384.718017,-384.757391,28.33,-1810.4280984271,-1821.0951239181,-1830.578039926,-1694.2159416631 -gdb_30030,Cn1cnc2c1c[nH]c2,3.39984,1.66682,1.12642,3.6856,78.69,-0.1792,0.0173,0.1966,1030.3792,0.127978,-396.969897,-396.962578,-396.961634,-397.001615,28.187,-1653.970024439,-1663.597895026,-1672.487815029,-1544.006602297 -gdb_30031,Cn1cnc2c1coc2,3.43817,1.6627,1.12871,3.7573,74.29,-0.1952,-0.0076,0.1877,1012.739,0.115529,-416.833604,-416.826599,-416.825654,-416.86518,26.614,-1580.715878797,-1589.652234466,-1597.948530955,-1477.40091451 -gdb_30032,OC1C=CC2=CNC=C12,3.25035,1.57891,1.11569,2.9849,78.6,-0.1974,-0.0041,0.1933,1039.8391,0.127303,-400.780791,-400.773646,-400.772702,-400.812131,28.648,-1696.1794173241,-1705.917101986,-1714.807021989,-1586.3389869461 -gdb_30033,OC1C=CC2=COC=C12,3.28954,1.5753,1.11886,1.3124,74,-0.2181,-0.0209,0.1972,1021.2683,0.114961,-420.646872,-420.64005,-420.639106,-420.678043,27.058,-1624.414978048,-1633.466795373,-1641.7637193711,-1521.2060627821 -gdb_30034,CC1C=CN2C=CC=C12,3.22679,1.63938,1.15471,1.4912,85.78,-0.1985,-0.0013,0.1972,1061.5303,0.150295,-364.859722,-364.852421,-364.851477,-364.891258,29.35,-1882.042563052,-1893.460089307,-1903.53600132,-1759.210186338 -gdb_30035,CC1C=CN2C=CN=C12,3.22576,1.70548,1.18548,3.1813,80.39,-0.2123,-0.0133,0.1991,1024.9575,0.139004,-380.918411,-380.911294,-380.91035,-380.949854,28.068,-1770.266267409,-1780.9100750671,-1790.392991075,-1653.7529063251 -gdb_30036,CC1C=CN2C=NC=C12,3.2984,1.63476,1.16064,3.7316,80.74,-0.2161,-0.0146,0.2014,1038.4759,0.139269,-380.916196,-380.909126,-380.908182,-380.947618,27.858,-1768.876334974,-1779.5496355551,-1789.032551563,-1652.349796201 -gdb_30037,Cn1ccn2c1ncc2,3.34662,1.79742,1.17829,3.3839,77.4,-0.1901,0.0259,0.216,997.3046,0.127475,-396.974583,-396.967235,-396.966291,-397.006826,27.705,-1656.910531613,-1666.5202044391,-1675.410124442,-1547.276551696 -gdb_30038,OC1C=CN2C=CC=C12,3.29926,1.63972,1.15342,2.0972,78.49,-0.2066,-0.0201,0.1865,1017.1051,0.126817,-400.78064,-400.773575,-400.772631,-400.812045,28.103,-1696.084663465,-1705.8725488471,-1714.76246885,-1586.2850211721 -gdb_30039,OC1C=CN2C=CN=C12,3.31311,1.69517,1.17834,3.9881,72.98,-0.2198,-0.0328,0.187,984.6669,0.115275,-416.835793,-416.828844,-416.8279,-416.86719,26.957,-1582.0894959981,-1591.060992171,-1599.357916169,-1478.6622076 -gdb_30040,OC1C=CN2C=NC=C12,3.37665,1.63396,1.15919,3.3345,73.49,-0.2302,-0.0331,0.1971,994.2046,0.115753,-416.83648,-416.829652,-416.828708,-416.867746,26.622,-1582.520594681,-1591.568019443,-1599.864943441,-1479.0111026041 -gdb_30041,Cc1cccn(c1=O)C,2.40719,1.81187,1.04706,3.3481,83.72,-0.2057,-0.027,0.1787,1132.6148,0.148635,-402.031637,-402.02304,-402.022096,-402.064993,31.806,-1853.244920024,-1863.848567106,-1873.924479119,-1731.2985860181 -gdb_30042,Cn1cccc(c1=O)N,2.42072,1.86673,1.06183,2.527,81.56,-0.1826,-0.014,0.1687,1093.1,0.138105,-418.084781,-418.076549,-418.075605,-418.117492,31.533,-1737.9890869761,-1747.9325945901,-1757.415510598,-1622.0153836321 -gdb_30043,Cc1c(=O)n(ccn1)C,2.48866,1.81842,1.06445,3.4024,80.07,-0.2192,-0.0471,0.1721,1102.6526,0.136635,-418.077218,-418.068746,-418.067801,-418.110526,30.941,-1733.243236409,-1743.036141863,-1752.518430362,-1617.644155938 -gdb_30044,Cn1ccnc(c1=O)N,2.51095,1.86717,1.07842,1.672,77.49,-0.1956,-0.0284,0.1673,1064.2929,0.126021,-434.140293,-434.131878,-434.130934,-434.174717,30.897,-1624.21919524,-1633.158688454,-1642.048608457,-1515.69778878 -gdb_30045,CN1C=CN=C(O)C1=N,2.52333,1.84534,1.07293,2.0799,77.4,-0.1934,-0.0309,0.1625,1065.7241,0.126695,-434.111361,-434.103554,-434.10261,-434.143598,29.899,-1606.064104852,-1615.385123538,-1624.2750435411,-1496.170336209 -gdb_30046,Cc1cncn(c1=O)C,2.44223,1.82947,1.05961,1.7673,78.46,-0.2321,-0.0369,0.1952,1105.5818,0.137341,-418.087983,-418.079576,-418.078632,-418.121086,30.611,-1739.998370794,-1749.832064333,-1759.314980341,-1624.270650978 -gdb_30047,Cn1cncc(c1=O)N,2.4535,1.8872,1.07478,1.0709,76.74,-0.2008,-0.0241,0.1766,1066.0663,0.126675,-434.139652,-434.131585,-434.130641,-434.172146,30.387,-1623.816961971,-1632.974828317,-1641.86474832,-1514.084463141 -gdb_30048,CN1C=NC=C(O)C1=N,2.46189,1.85727,1.06561,0.9107,76.44,-0.2014,-0.0232,0.1782,1069.8729,0.126675,-434.107729,-434.099839,-434.098895,-434.13993,30.054,-1603.784992164,-1613.053927603,-1621.943847606,-1493.868633197 -gdb_30049,CC(=O)c1cccn1C,2.68558,1.54717,0.99373,2.0022,83.43,-0.2209,-0.0323,0.1887,1174.0937,0.147977,-402.016532,-402.007711,-402.006766,-402.050272,32.238,-1843.766396579,-1854.229481645,-1864.304766149,-1722.061026029 -gdb_30050,Cn1cccc1C(=O)N,2.76014,1.55851,1.00653,1.9352,78.85,-0.2162,-0.0118,0.2044,1136.4475,0.137691,-418.08398,-418.075441,-418.074497,-418.117353,31.856,-1737.4864522671,-1747.2373146181,-1756.720230626,-1621.928159881 -gdb_30051,CC(=O)c1nccn1C,2.69572,1.60271,1.01772,2.6463,78.79,-0.2356,-0.0451,0.1905,1138.313,0.136317,-418.075636,-418.066866,-418.065922,-418.109701,31.122,-1732.250517171,-1741.856424943,-1751.339340951,-1617.126461013 -gdb_30052,Cn1ccnc1C(=O)N,2.75694,1.63204,1.03171,1.5636,73.86,-0.2311,-0.02,0.2112,1097.9746,0.1261,-434.148726,-434.140151,-434.139207,-434.182429,30.78,-1629.510978637,-1638.350070411,-1647.239990414,-1520.537138188 -gdb_30053,CC(=O)c1cncn1C,2.7143,1.54633,0.99731,0.891,77.79,-0.2411,-0.0441,0.1971,1152.6327,0.13664,-418.075018,-418.066315,-418.065371,-418.108851,30.975,-1731.862716609,-1741.510667484,-1750.993583492,-1616.593078363 -gdb_30054,Cn1cncc1C(=O)N,2.79304,1.55819,1.00967,1.2391,73.42,-0.2361,-0.0222,0.2139,1114.8571,0.126359,-434.143,-434.134573,-434.133629,-434.17645,30.629,-1625.917862103,-1634.849825209,-1643.739745212,-1516.785261877 -gdb_30055,Cn1cccc1C2CC2,2.92758,1.37984,1.00174,2.0045,86.82,-0.1909,0.0449,0.2358,1217.5627,0.172276,-366.035721,-366.026985,-366.026041,-366.070007,32.595,-1992.140899629,-2004.4350559571,-2015.69695998,-1857.663210893 -gdb_30056,CN1C=CC=C1C1CN1,2.96271,1.38632,1.00902,1.1714,83.51,-0.2006,0.0322,0.2329,1190.0868,0.161504,-382.076133,-382.067672,-382.066728,-382.109783,31.482,-1868.8956219931,-1880.4731630431,-1891.142071061,-1740.3962115 -gdb_30057,CN1C=CC=C1C1CO1,3.01842,1.40227,1.01367,1.3042,79.74,-0.2054,0.0298,0.2352,1166.4789,0.148407,-401.956692,-401.948232,-401.947288,-401.990749,30.788,-1806.216258019,-1816.9058738341,-1826.981785847,-1684.709807822 -gdb_30058,Cn1cccc1N2CC2,2.97961,1.46309,1.04713,1.7976,84.07,-0.1799,0.0508,0.2307,1159.8972,0.160536,-382.07005,-382.061558,-382.060614,-382.103663,31.752,-1865.078484746,-1876.636573017,-1887.305481035,-1736.55585642 -gdb_30059,Cn1ccnc1C2CC2,3.01057,1.35667,1.01596,3.5927,83.46,-0.2016,0.0342,0.2357,1202.6612,0.160992,-382.099115,-382.090486,-382.089542,-382.134361,31.337,-1883.317033831,-1894.789153369,-1905.458061387,-1755.819127702 -gdb_30060,CN1C=CN=C1C1CN1,3.04573,1.37915,1.02408,3.9664,79.84,-0.2083,0.0223,0.2306,1169.7218,0.15022,-398.140275,-398.131946,-398.131002,-398.174309,30.156,-1760.541132927,-1771.3123249121,-1781.388236925,-1638.660059857 -gdb_30061,CN1C=CN=C1C1CO1,3.26327,1.41927,1.06608,3.121,75.82,-0.2181,0.013,0.2311,1110.3604,0.137624,-418.017972,-418.010042,-418.009098,-418.050692,29.394,-1696.065838195,-1706.198853527,-1715.681769535,-1580.097782432 -gdb_30062,Cn1ccnc1N2CC2,3.04306,1.45297,1.07172,2.2041,80.09,-0.2085,0.0357,0.2443,1138.0519,0.149519,-398.1369,-398.128635,-398.127691,-398.171667,30.228,-1758.423290052,-1769.234642613,-1779.310554626,-1637.002181079 -gdb_30063,Cn1cncc1C2CC2,2.95914,1.38012,1.00517,4.0036,81.98,-0.21,0.0331,0.2431,1196.0296,0.161309,-382.096098,-382.087661,-382.086717,-382.129862,31.141,-1881.423839178,-1893.0164404441,-1903.685348462,-1752.995964711 -gdb_30064,CN1C=NC=C1C1CN1,2.99502,1.3841,1.0116,2.4155,78.7,-0.2194,0.0206,0.24,1169.782,0.150292,-398.136009,-398.12772,-398.126776,-398.169675,30.11,-1757.864179533,-1768.6604718781,-1778.736383891,-1635.752183151 -gdb_30065,CN1C=NC=C1C1CO1,3.0542,1.40591,1.0191,2.7316,74.88,-0.2257,0.0188,0.2445,1142.8812,0.137337,-418.016316,-418.00809,-418.007146,-418.050212,29.366,-1695.026683291,-1704.973955959,-1714.456871967,-1579.796578112 -gdb_30066,Cn1cccc1CC#C,3.03368,1.24712,1.00292,1.7236,84.68,-0.1994,0.0371,0.2365,1211.9457,0.147374,-364.81341,-364.804445,-364.8035,-364.847449,33.157,-1852.981366244,-1863.354717523,-1873.430002027,-1731.719644557 -gdb_30067,Cn1cccc1CC#N,3.0823,1.25879,1.00477,3.331,79.61,-0.2144,0.0202,0.2346,1181.5081,0.13715,-380.921942,-380.913337,-380.912393,-380.955979,31.004,-1772.482001688,-1782.1920759541,-1791.674991962,-1657.59639895 -gdb_30068,Cn1ccnc1CC#C,3.07602,1.28007,1.01551,3.4888,80.06,-0.218,0.0246,0.2427,1180.0449,0.136128,-380.875183,-380.866415,-380.865471,-380.909131,31.858,-1743.140308357,-1752.748098656,-1762.231014664,-1628.198857318 -gdb_30069,Cn1ccnc1CC#N,3.13813,1.29847,1.02158,3.9359,74.83,-0.2323,0.0088,0.241,1145.5016,0.125765,-396.982944,-396.974475,-396.973531,-397.017248,29.759,-1662.157134362,-1671.063369599,-1679.953289602,-1553.816450494 -gdb_30070,Cn1cncc1CC#C,3.09656,1.24971,1.00458,3.6237,79.83,-0.2194,0.0266,0.246,1188.0736,0.136341,-380.873422,-380.864718,-380.863774,-380.907186,31.701,-1742.035265008,-1751.683215883,-1761.166131891,-1626.978352313 -gdb_30071,Cn1cncc1CC#N,3.14876,1.26061,1.00549,3.3333,74.89,-0.2352,0.0095,0.2447,1158.3703,0.126084,-396.980957,-396.972624,-396.971679,-397.014597,29.588,-1660.910273979,-1669.90185044,-1678.791142934,-1552.152924135 -gdb_30072,Cn1cccc1CC=O,3.01603,1.2622,0.99074,1.3175,81.32,-0.2045,-0.0263,0.1783,1201.701,0.147681,-401.994505,-401.985682,-401.984738,-402.028679,31.813,-1829.944255836,-1840.4060858841,-1850.481997897,-1708.511224192 -gdb_30073,Cn1cccc1NC=O,3.05998,1.37788,1.07652,2.8824,77.46,-0.201,0.0123,0.2133,1123.0394,0.137213,-418.064466,-418.055933,-418.054989,-418.097996,31.083,-1725.241241641,-1734.995869046,-1744.478785054,-1609.7814681681 -gdb_30074,CN1C=CC=C1OC=N,3.32856,1.17222,0.89015,2.3043,79.47,-0.2013,0.0107,0.212,1275.3043,0.13624,-418.033068,-418.024247,-418.023303,-418.067911,31.238,-1705.5387140591,-1715.1126188721,-1724.59553488,-1590.902859903 -gdb_30075,Cn1cccc1OC=O,3.32496,1.1725,0.897,3.3084,74.06,-0.2126,-0.0066,0.206,1243.9866,0.123997,-437.935629,-437.927022,-437.926077,-437.96999,30.222,-1656.6658031031,-1665.4854420981,-1674.374734592,-1548.465053742 -gdb_30076,Cn1ccnc1CC=O,3.0342,1.29443,1.00479,2.2162,76.34,-0.2215,-0.0345,0.187,1170.6027,0.136442,-418.055961,-418.047319,-418.046375,-418.0901,30.53,-1719.904277596,-1729.5905065201,-1739.073422528,-1604.826657104 -gdb_30077,Cn1ccnc1NC=O,3.14041,1.42832,1.0775,2.5053,73.25,-0.2144,-0.0016,0.2128,1092.5117,0.12612,-434.128186,-434.119877,-434.118933,-434.161762,29.646,-1616.621943777,-1625.627952945,-1634.517872948,-1507.568409685 -gdb_30078,CN1C=CN=C1OC=N,3.41918,1.19921,0.89284,2.3,75.13,-0.2139,0.0064,0.2203,1250.3018,0.125204,-434.100341,-434.091691,-434.090747,-434.135146,29.907,-1599.148955672,-1607.9409842711,-1616.830904274,-1490.866630141 -gdb_30079,Cn1ccnc1OC=O,3.41786,1.19069,0.892,4.3486,70.02,-0.2257,-0.0132,0.2125,1226.9464,0.112796,-454.000817,-453.992344,-453.9914,-454.035361,28.966,-1548.967688451,-1556.982233399,-1565.279157397,-1447.259147204 -gdb_30080,Cn1cncc1CC=O,3.0551,1.26629,0.99584,2.0053,76.11,-0.2238,-0.0353,0.1885,1176.8805,0.136501,-418.053969,-418.045328,-418.044384,-418.088099,30.45,-1718.654279668,-1728.341136101,-1737.824052109,-1603.571011595 -gdb_30081,Cn1cncc1NC=O,3.12117,1.31164,0.92899,6.9068,75.15,-0.2045,-0.0022,0.2024,1195.0201,0.125635,-434.120439,-434.111966,-434.111022,-434.154478,30.021,-1611.760631554,-1620.663729246,-1629.553649249,-1502.997634129 -gdb_30082,CN1C=NC=C1OC=N,2.95697,1.44924,1.14737,4.5628,71.82,-0.2162,0.0032,0.2194,1072.5989,0.125595,-434.091784,-434.083513,-434.082569,-434.125176,29.506,-1593.779361159,-1602.809215669,-1611.699135672,-1484.610365411 -gdb_30083,Cn1cncc1OC=O,3.36716,1.16907,0.89621,3.2011,69.51,-0.2328,-0.0158,0.217,1225.2754,0.112783,-453.992957,-453.984546,-453.983602,-454.027315,28.825,-1544.035467711,-1552.0889182171,-1560.385842215,-1442.21020979 -gdb_30084,CN1C=CNC(=N)C1=O,2.4742,1.84759,1.06487,6.0411,77.93,-0.1963,-0.022,0.1743,1075.7047,0.125854,-434.112351,-434.104096,-434.103152,-434.145541,30.586,-1606.685338762,-1615.7252334161,-1624.615153419,-1497.389586196 -gdb_30085,CN1C=CNC(=O)C1=N,2.48735,1.85111,1.06831,4.9424,76.57,-0.1956,-0.0243,0.1714,1068.3208,0.126762,-434.123888,-434.115874,-434.11493,-434.156535,30.075,-1613.924910095,-1623.1160344181,-1632.005954421,-1504.288420142 -gdb_30086,Cn1cc[nH]c(=O)c1=O,2.49952,1.83785,1.06627,6.3729,72.22,-0.2114,-0.0345,0.1769,1056.6849,0.114026,-454.01837,-454.010355,-454.009411,-454.051403,29.337,-1559.982353928,-1568.284297998,-1576.581221996,-1457.325646582 -gdb_30087,CN1C=COC(=N)C1=N,2.52162,1.85137,1.07468,3.7664,76.97,-0.2029,-0.0308,0.1721,1067.2565,0.125891,-434.087417,-434.07931,-434.078366,-434.120412,30.049,-1591.0390293561,-1600.171795342,-1609.061715345,-1481.620912535 -gdb_30088,CN1C=COC(=N)C1=O,2.53134,1.84415,1.07416,5.2973,72.87,-0.2184,-0.0407,0.1778,1054.3169,0.113159,-453.981913,-453.97384,-453.972895,-454.015145,29.282,-1537.1052583151,-1545.370806863,-1553.667103352,-1434.57342526 -gdb_30089,CN1C=COC(=O)C1=N,2.53765,1.85344,1.07829,4.6618,71.96,-0.214,-0.0461,0.1679,1047.4767,0.113712,-453.988126,-453.980202,-453.979258,-454.020915,29.061,-1541.0039717321,-1549.363019121,-1557.659943119,-1438.19415219 -gdb_30090,Cn1ccoc(=O)c1=O,2.54671,1.84241,1.07632,6.2412,67.53,-0.2322,-0.0558,0.1765,1035.782,0.101002,-473.882315,-473.874398,-473.873454,-473.915427,28.351,-1486.8775554281,-1494.352442636,-1502.056370629,-1391.007985426 -gdb_30091,CC1CC1C1=CC=CN1,3.48051,1.11306,1.03371,1.848,86.24,-0.1927,0.0446,0.2373,1254.1547,0.172768,-366.042229,-366.033755,-366.032811,-366.075908,32.703,-1996.2247282011,-2008.6832918871,-2019.94519591,-1861.3661415021 -gdb_30092,CC1CC1C1=CC=CO1,3.62005,1.14437,1.05247,0.4377,83.79,-0.2031,0.021,0.2241,1219.9638,0.160283,-385.912489,-385.904324,-385.903379,-385.945635,31.361,-1927.0826490361,-1938.8465602591,-1949.514840768,-1798.6271641731 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-gdb_30157,CC1CC2=C(N)N=CN12,3.65727,1.28167,1.01694,3.5145,80.62,-0.1774,0.0461,0.2235,1184.1743,0.149909,-398.13512,-398.126879,-398.125935,-398.16809,31.157,-1757.306324032,-1768.132736809,-1778.208648822,-1634.7575813861 -gdb_30158,CC1CC2=C(O)C=CN12,3.63877,1.26644,0.98357,3.0321,80.55,-0.1819,0.045,0.2269,1198.9933,0.148472,-401.948619,-401.940361,-401.939417,-401.981469,31.581,-1801.1503778621,-1811.9667504951,-1822.042662508,-1678.8865243021 -gdb_30159,CC1CC2=C(O)N=CN12,3.72977,1.2775,1.01458,3.3326,76.23,-0.1902,0.0395,0.2297,1162.5968,0.137662,-418.015918,-418.008051,-418.007107,-418.048466,29.938,-1694.7769347091,-1704.9494831081,-1714.4323991161,-1578.7009473981 -gdb_30160,CC1CC2=C(C1)C=CN2,4.35315,1.18281,0.96427,1.732,86.24,-0.1872,0.0508,0.238,1245.4308,0.174321,-366.063972,-366.056131,-366.055187,-366.096107,31.387,-2009.868656388,-2022.7244332711,-2033.986337294,-1874.0411957931 -gdb_30161,CC1CC2=C(C1)C=CO2,4.37441,1.19745,0.97661,0.8393,81.86,-0.2048,0.0253,0.2301,1218.6408,0.161883,-385.931438,-385.923877,-385.922933,-385.963464,29.925,-1938.9733170771,-1951.1162437361,-1961.785151754,-1809.8150221341 -gdb_30162,CC1CC2=C(C1)N=CN2,4.39816,1.2073,0.98416,3.4765,81.79,-0.2034,0.0355,0.2389,1208.4494,0.163064,-382.122113,-382.114512,-382.113567,-382.154134,29.989,-1897.7484858131,-1909.8656846031,-1920.533965112,-1768.2268631591 -gdb_30163,CC1CC2=C(C1)N=CO2,4.41142,1.22138,0.9963,1.945,77.5,-0.2234,0.0077,0.2311,1182.609,0.15052,-401.990105,-401.982723,-401.981779,-402.02209,28.69,-1827.1832162361,-1838.5492867531,-1848.625198766,-1704.3765673911 -gdb_30164,CC1CC2=C(N1)C=CN2,3.75393,1.33256,1.11419,1.9655,82.54,-0.1632,0.0502,0.2133,1129.4401,0.16279,-382.100599,-382.092821,-382.091877,-382.13269,31.022,-1884.248257187,-1896.2543868841,-1906.923294902,-1754.7705601631 -gdb_30165,CC1CC2=C(N1)C=CO2,3.83113,1.33879,1.1165,1.4411,78.3,-0.1795,0.025,0.2045,1110.3187,0.150415,-401.96743,-401.959983,-401.959038,-401.999386,29.433,-1812.954449661,-1824.2797320931,-1834.355016597,-1690.1296030551 -gdb_30166,CC1CC2=C(N1)N=CN2,3.82569,1.35972,1.13528,3.5994,78.21,-0.1732,0.0344,0.2076,1095.937,0.151558,-398.160763,-398.153235,-398.152291,-398.192735,29.571,-1773.397537319,-1784.671364013,-1794.747276026,-1650.2225406911 -gdb_30167,CC1CC2=C(N1)N=CO2,3.90676,1.36343,1.13528,2.3243,74.03,-0.191,0.0067,0.1977,1078.388,0.13907,-418.027521,-418.020251,-418.019307,-418.059403,28.171,-1702.057921636,-1712.605092908,-1722.0880089161,-1585.564013331 -gdb_30168,CC1CC2=C(N1)OC=C2,3.84875,1.34074,1.11547,1.6512,78.45,-0.1748,0.0377,0.2125,1111.1697,0.150324,-401.970978,-401.963496,-401.962552,-402.002963,29.579,-1815.180851593,-1826.4841712101,-1836.560083223,-1692.3742027481 -gdb_30169,CC1CC2=C(N1)OC=N2,3.95304,1.35531,1.12406,2.6279,74.41,-0.1906,0.0175,0.2081,1084.2237,0.138887,-418.027914,-418.020619,-418.019675,-418.059857,28.345,-1702.3045326731,-1712.8360162201,-1722.3189322281,-1585.8489024171 -gdb_30170,CC1CC2=C(NC=C2)N1,4.41632,1.22768,0.99689,1.4909,82.65,-0.1689,0.057,0.2259,1198.3293,0.162675,-382.101949,-382.094137,-382.093193,-382.134124,31.067,-1885.095394337,-1897.0801887281,-1907.749096746,-1755.6704080691 -gdb_30171,CC1CC2=C(NC=C2)O1,4.35127,1.27289,1.03205,0.7341,78.47,-0.169,0.0625,0.2316,1157.8401,0.149869,-401.981697,-401.97391,-401.972966,-402.014128,30.401,-1821.907120564,-1833.019049936,-1843.094961949,-1699.3803407331 -gdb_30172,CC1CC2=C(NC=N2)O1,4.35215,1.30326,1.05856,2.5741,74.32,-0.1839,0.0434,0.2273,1119.3245,0.138505,-418.036861,-418.029325,-418.028381,-418.06932,28.998,-1707.918855696,-1718.299109574,-1727.7820255821,-1591.7870200841 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-gdb_30177,CC1CC2=C(OC=C2)O1,4.32397,1.30049,1.05583,2.0383,74.3,-0.1851,0.036,0.2211,1125.815,0.137542,-421.849612,-421.842144,-421.8412,-421.882081,28.781,-1751.293532794,-1761.7170847931,-1771.2000008011,-1635.5281624381 -gdb_30178,CC1CC2=C(OC=N2)O1,4.30602,1.33283,1.08495,2.0261,70.26,-0.2015,0.0146,0.2161,1087.0329,0.126014,-437.905056,-437.897761,-437.896817,-437.937668,27.596,-1637.4809704461,-1647.123901249,-1656.013821252,-1528.182707844 -gdb_30179,CC1OC2=C(O1)C=CN2,4.68807,1.32009,1.06761,1.7599,71.5,-0.1668,0.0473,0.2141,1094.9107,0.125309,-437.891903,-437.884278,-437.883334,-437.923892,29.357,-1629.2273445691,-1638.663197402,-1647.553117405,-1519.5381438601 -gdb_30180,CC1OC2=C(O1)C=CO2,4.71493,1.33849,1.08219,0.8798,67.42,-0.181,0.0221,0.203,1069.1573,0.112849,-457.756389,-457.749064,-457.748119,-457.788301,27.836,-1556.4620284381,-1565.197581227,-1573.493877716,-1453.462073669 -gdb_30181,CC1OC2=C(O1)N=CN2,4.74463,1.35061,1.09183,3.5594,67.31,-0.1781,0.0287,0.2068,1058.9366,0.11393,-453.947244,-453.939852,-453.938908,-453.979164,27.964,-1515.3501487941,-1524.043030971,-1532.3399549691,-1411.995023931 -gdb_30182,CC1OC2=C(O1)N=CO2,4.75896,1.36881,1.10661,1.9282,63.46,-0.1941,-0.0004,0.1937,1033.8994,0.101269,-473.811091,-473.803926,-473.802981,-473.842985,26.676,-1442.1838544121,-1450.1306283881,-1457.833928872,-1345.5499784481 -gdb_30183,CN1Cc2ccoc2C1,4.63091,1.23447,1.00112,0.8026,79.17,-0.2031,0.0209,0.224,1174.2349,0.149751,-401.958471,-401.950927,-401.949983,-401.990428,29.115,-1807.33259653,-1818.597010589,-1828.672922602,-1684.508377433 -gdb_30184,CN1Cc2c(nc[nH]2)C1,4.65727,1.24485,1.00907,3.5053,79.13,-0.2008,0.0312,0.232,1164.1322,0.150908,-398.149166,-398.141576,-398.140632,-398.181131,29.19,-1766.120315446,-1777.355236582,-1787.431148595,-1642.940926255 -gdb_30185,CN1Cc2c(ocn2)C1,4.69632,1.25673,1.01947,1.6979,74.87,-0.2122,0.0024,0.2146,1139.9854,0.138368,-418.015614,-418.008248,-418.007303,-418.047494,27.905,-1694.5861719731,-1705.073102381,-1714.55539088,-1578.09100865 -gdb_30186,OC1CC2=C(C1)C=CN2,3.64294,1.33235,1.12537,2.5388,78.62,-0.1968,0.0416,0.2384,1098.3394,0.151028,-401.989309,-401.981911,-401.980967,-402.021008,29.871,-1826.6837190721,-1838.0397494451,-1848.115661458,-1703.697602653 -gdb_30187,OC1CC2=C(C1)C=CO2,3.7234,1.33347,1.1234,1.2395,74.32,-0.2143,0.0164,0.2307,1081.9546,0.138425,-421.856031,-421.848862,-421.847918,-421.887689,28.512,-1755.321513065,-1765.9326902551,-1775.415606263,-1639.0472329101 -gdb_30188,OC1CC2=C(C1)N=CN2,3.73527,1.34737,1.13497,3.6381,74.24,-0.2132,0.0267,0.2399,1071.2102,0.139604,-418.046908,-418.039696,-418.038751,-418.078572,28.58,-1714.223438619,-1724.8070054131,-1734.289293912,-1597.5927333521 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-gdb_30217,CC1=NC=C2C(O)CN12,3.61703,1.28172,1.00368,2.8009,76.73,-0.2166,0.0263,0.2429,1168.2102,0.137254,-418.01141,-418.003219,-418.002275,-418.044638,30.059,-1691.9481241371,-1701.9173596201,-1711.400275628,-1576.2988429461 -gdb_30218,CC1CN2C1=CC=C2C,3.34683,1.29609,1.00147,1.9824,88.69,-0.1864,0.0546,0.241,1242.3482,0.171823,-366.028329,-366.019543,-366.018598,-366.062153,32.709,-1987.502353101,-1999.7651339791,-2011.026410493,-1852.734755207 -gdb_30219,CC1CN2C1=CC=C2N,3.36997,1.3186,1.02159,1.5205,84.75,-0.171,0.0571,0.228,1198.4547,0.161034,-382.071308,-382.06268,-382.061736,-382.104882,32.402,-1865.867891068,-1877.3406381151,-1888.009546133,-1737.320789891 -gdb_30220,CC1CN2C1=CC=C2O,3.41233,1.31953,1.02164,0.8251,80.36,-0.1746,0.0611,0.2357,1175.2864,0.148441,-401.949334,-401.940911,-401.939967,-401.98285,31.591,-1801.5990467971,-1812.3118804451,-1822.387792458,-1679.753114231 -gdb_30221,CC1CN2C1=CN=C2O,3.64703,1.29705,1.02123,2.6942,75.92,-0.1948,0.0557,0.2505,1158.0136,0.137867,-418.0159,-418.007977,-418.007033,-418.04865,29.799,-1694.765639547,-1704.903047442,-1714.38596345,-1578.8164090541 -gdb_30222,CC1CN2C1=NC=C2O,3.5985,1.30813,1.02031,2.6158,75.95,-0.1931,0.0466,0.2397,1158.9229,0.137145,-418.006765,-417.99859,-417.997646,-418.039755,30.33,-1689.033344832,-1699.012620459,-1708.495536467,-1573.234716499 -gdb_30223,NC1=CC=C2C(O)CN12,3.52728,1.29498,0.99894,2.3752,78.24,-0.1793,0.0412,0.2204,1160.2121,0.137679,-417.996278,-417.988048,-417.987104,-418.029295,31.081,-1682.4526579491,-1692.397420581,-1701.880336589,-1566.670972359 -gdb_30224,NC1=CN=C2C(O)CN12,3.65847,1.29913,1.01077,3.9721,73.46,-0.1967,0.027,0.2237,1135.2515,0.12628,-434.052656,-434.044618,-434.043674,-434.085496,29.878,-1569.226189007,-1578.402253114,-1587.292173117,-1459.710808291 -gdb_30225,NC1CN2C1=NC=C2O,3.66556,1.29956,1.01069,1.6998,72.51,-0.1958,0.0384,0.2342,1136.336,0.126495,-434.050629,-434.042595,-434.041651,-434.083474,29.842,-1567.954228264,-1577.132802407,-1586.02272241,-1458.441985093 -gdb_30226,OC1CN2C1=CC=C2O,3.57446,1.29735,1.00107,1.7785,73.78,-0.1873,0.0376,0.2249,1135.7042,0.125251,-437.874532,-437.866603,-437.865659,-437.907039,30.135,-1618.32688573,-1627.5719758271,-1636.46189583,-1508.962734683 -gdb_30227,OC1CN2C1=CN=C2O,3.76833,1.28935,1.01238,1.5484,68.86,-0.2067,0.0314,0.2381,1110.107,0.114479,-453.939715,-453.932174,-453.93123,-453.972042,28.415,-1510.625633533,-1519.225016869,-1527.521940867,-1407.525904833 -gdb_30228,OC1CN2C1=NC=C2O,3.6984,1.30329,1.01274,3.1265,69.1,-0.2042,0.0234,0.2277,1110.3813,0.11379,-453.929674,-453.921906,-453.920962,-453.962149,28.945,-1504.324815664,-1512.781754457,-1521.078678455,-1401.317958296 -gdb_30229,CC1CN2C1=CNC2=O,3.55714,1.32375,1.03571,4.403,75.77,-0.1858,0.0411,0.2269,1144.9462,0.137585,-418.032838,-418.02473,-418.023786,-418.06611,30.109,-1705.3943869891,-1715.415705719,-1724.898621727,-1589.772716194 -gdb_30230,CC1CN2C1=COC2=N,3.69277,1.32272,1.03923,4.0182,77.06,-0.1897,0.0225,0.2122,1145.254,0.137155,-417.994212,-417.986389,-417.985444,-418.026681,29.778,-1681.156224355,-1691.35638315,-1700.838671649,-1565.030663833 -gdb_30231,CC1CN2C1=COC2=O,3.62554,1.32907,1.04639,5.7219,71.57,-0.2093,0.0223,0.2316,1122.3873,0.125266,-437.902856,-437.89516,-437.894216,-437.935607,28.552,-1636.100450646,-1645.49175034,-1654.381670343,-1526.889411795 -gdb_30232,NC1CN2C1=COC2=N,3.76777,1.31137,1.02829,3.8188,73.4,-0.1918,0.0136,0.2055,1123.5731,0.12641,-434.037071,-434.02937,-434.028426,-434.06948,29.303,-1559.446461242,-1568.833995882,-1577.723915885,-1449.660624147 -gdb_30233,OC1CN2C1=CNC2=O,3.71735,1.30984,1.01981,4.8623,68.76,-0.1919,0.0219,0.2138,1103.1314,0.113979,-453.953143,-453.945299,-453.944355,-453.98608,28.856,-1519.0518243851,-1527.461072494,-1535.757996492,-1416.3348761751 -gdb_30234,OC1CN2C1=COC2=N,3.80207,1.312,1.02847,2.3003,69.72,-0.1984,0.0011,0.1995,1099.4581,0.113618,-453.915873,-453.908351,-453.907407,-453.948145,28.473,-1495.664563955,-1504.275869962,-1512.57279396,-1392.53032226 -gdb_30235,OC1CN2C1=COC2=O,3.71977,1.32927,1.04524,3.8859,64.39,-0.2209,0.0043,0.2252,1070.404,0.101887,-473.824644,-473.817361,-473.816417,-473.856841,27.135,-1450.688483889,-1458.561211803,-1466.265139796,-1354.244743152 -gdb_30236,CC1=CN2CC(O)C2=C1,4.60065,1.07248,0.91299,1.3872,82.2,-0.2034,0.0346,0.2379,1286.1301,0.148468,-401.950706,-401.942301,-401.941357,-401.984007,31.415,-1802.4599891451,-1813.184117955,-1823.260029968,-1680.4791421441 -gdb_30237,CC1=CN2CC(O)C2=N1,4.52829,1.12137,0.94327,3.1901,77.48,-0.2169,0.0219,0.2389,1238.1855,0.136978,-418.010199,-418.001987,-418.001042,-418.043289,30.302,-1691.188210738,-1701.144268532,-1710.626557031,-1575.4523333051 -gdb_30238,CC1CN2C=C(C)C=C12,4.4276,1.07943,0.91991,1.8221,89.37,-0.1912,0.0555,0.2468,1334.9637,0.171721,-366.026261,-366.017441,-366.016496,-366.060158,32.842,-1986.204664489,-1998.4461100611,-2009.707386575,-1851.482874752 -gdb_30239,CC1CN2C=C(C)N=C12,4.35872,1.13014,0.95157,3.2773,84.54,-0.2058,0.0445,0.2503,1284.5828,0.160344,-382.087644,-382.079026,-382.078082,-382.121348,31.671,-1876.118878092,-1887.5979002291,-1898.266808247,-1747.653353085 -gdb_30240,CC1CN2C=C(N)C=C12,4.14645,1.13309,0.95372,1.9063,85.32,-0.1701,0.0481,0.2182,1266.0613,0.161022,-382.069589,-382.06108,-382.060136,-382.102619,32.609,-1864.789203097,-1876.3366237151,-1887.005531733,-1735.900737024 -gdb_30241,CC1CN2C=C(N)N=C12,4.50189,1.13492,0.95574,2.5133,81.24,-0.1791,0.0366,0.2157,1245.3248,0.149719,-398.135042,-398.126744,-398.1258,-398.167838,31.434,-1757.25737833,-1768.048023094,-1778.123935107,-1634.5994491181 -gdb_30242,CC1CN2C=C(O)C=C12,4.21248,1.12594,0.94931,2.1569,80.59,-0.1806,0.046,0.2267,1244.2613,0.148369,-401.947685,-401.939293,-401.938349,-401.980804,31.717,-1800.564284456,-1811.2965708831,-1821.372482896,-1678.469230817 -gdb_30243,CC1CN2C=C(O)N=C12,4.19978,1.17826,0.98073,3.1034,76.03,-0.1914,0.0356,0.227,1197.6047,0.137466,-418.015795,-418.007774,-418.00683,-418.04896,30.111,-1694.6997511021,-1704.775663115,-1714.258579123,-1579.0109368441 -gdb_30244,NC1=CN2CC(O)C2=C1,4.71694,1.07794,0.91734,1.9344,78.92,-0.1802,0.0305,0.2107,1245.2549,0.137685,-417.99463,-417.986461,-417.985517,-418.027276,31.275,-1681.418523117,-1691.4015637981,-1700.884479806,-1565.404031688 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-gdb_30377,CN=c1ccnccn1,3.39472,1.34941,1.05106,1.7943,85.27,-0.2337,-0.0902,0.1435,1133.6556,0.125051,-396.927917,-396.919979,-396.919035,-396.960757,29.161,-1627.627196619,-1636.8666391351,-1645.756559138,-1518.367839575 -gdb_30378,CN=c1ccncnc1,3.40522,1.32837,1.03559,1.5352,86.03,-0.2386,-0.0728,0.1657,1142.6449,0.125178,-396.928625,-396.920713,-396.919769,-396.961303,29.146,-1628.071472991,-1637.327230741,-1646.217150744,-1518.710459489 -gdb_30379,CN=c1cncccn1,3.19535,1.40786,1.10297,2.3552,84.28,-0.2357,-0.0755,0.1602,1106.7686,0.12527,-396.934812,-396.926877,-396.925933,-396.967634,29.071,-1631.953871174,-1641.195196217,-1650.08511622,-1522.683218968 -gdb_30380,CN=c1cnccnc1,3.24268,1.36131,1.04996,1.3641,86.62,-0.2338,-0.0666,0.1672,1136.5804,0.124972,-396.923806,-396.915875,-396.914931,-396.956575,29.189,-1625.04750712,-1634.2913421991,-1643.181262202,-1515.743596937 -gdb_30381,CN=c1cncncn1,3.28806,1.42704,1.13818,0.3654,78.23,-0.245,-0.0846,0.1604,1067.1787,0.113683,-412.988959,-412.981132,-412.980187,-413.021695,28.122,-1517.327429653,-1525.747345415,-1534.043641904,-1414.38018564 -gdb_30382,CN=c1nccccn1,3.03846,1.4956,1.1795,4.6147,81.77,-0.2372,-0.0875,0.1498,1067.5529,0.125303,-396.933383,-396.925499,-396.924555,-396.966085,28.987,-1631.057160813,-1640.330488815,-1649.220408818,-1521.711207527 -gdb_30383,CN=c1nccncn1,3.12752,1.50605,1.20215,2.9118,76.92,-0.2457,-0.1014,0.1443,1036.73,0.113408,-412.979689,-412.971913,-412.970969,-413.012261,28.172,-1511.510421223,-1519.962339944,-1528.259263942,-1408.460265734 -gdb_30384,CN=C1C=C(C)NC=N1,3.8421,1.123,0.87845,5.7456,89.22,-0.1951,-0.01,0.1851,1326.8231,0.148457,-398.172534,-398.163594,-398.16265,-398.206496,32.485,-1780.783945758,-1791.171729744,-1801.247641757,-1658.8576920401 -gdb_30385,CN=C1C=C(C)OC=N1,4.00271,1.12188,0.88587,3.1221,84.41,-0.2212,-0.0235,0.1977,1303.0515,0.135952,-418.043533,-418.034954,-418.03401,-418.077036,31.068,-1712.1055957441,-1721.8313577351,-1731.314273743,-1596.6288795281 -gdb_30386,CN=C1C=C(N)OC=N1,4.10514,1.1316,0.89268,4.327,81.55,-0.2032,-0.0202,0.183,1262.6874,0.125157,-434.095325,-434.086954,-434.086009,-434.128425,30.938,-1596.001370528,-1604.968474138,-1613.857766632,-1486.649142152 -gdb_30387,CN=c1cc([nH]cn1)O,3.97461,1.13076,0.88511,4.939,80.31,-0.1939,-0.0113,0.1825,1262.3489,0.125246,-434.101922,-434.093485,-434.092541,-434.135208,31.062,-1600.141047401,-1609.066735417,-1617.95665542,-1490.905535699 -gdb_30388,CN=C1C=C(O)OC=N1,4.13774,1.13172,0.89354,4.0282,76.27,-0.2153,-0.0295,0.1858,1239.1606,0.112559,-453.97233,-453.964153,-453.963208,-454.005339,29.779,-1531.091839568,-1539.29212718,-1547.588423669,-1428.420072006 -gdb_30389,CN=C1C=CNC(O)=C1,3.78503,1.1168,0.86704,4.275,84.03,-0.1819,-0.0038,0.1781,1297.0886,0.13688,-418.04268,-418.034163,-418.033219,-418.075666,32.178,-1711.570330567,-1721.334998116,-1730.817914124,-1595.769192198 -gdb_30390,CN=C1C=CNC(O)=N1,2.89323,1.39739,0.94781,4.6225,78.54,-0.201,-0.0081,0.1929,1187.7527,0.125778,-434.115691,-434.107383,-434.106439,-434.149317,30.54,-1608.7812188221,-1617.7878554991,-1626.677775502,-1499.75906018 -gdb_30391,CN=C1C=COC(C)=C1,3.80949,1.10702,0.86704,2.6206,88.09,-0.208,-0.0209,0.1871,1338.4561,0.147546,-401.981387,-401.97266,-401.971716,-402.014956,32.09,-1821.712592774,-1832.2346636861,-1842.310575699,-1699.899918185 -gdb_30392,CN=C1C=COC(C)=N1,2.91302,1.35056,0.93337,2.9978,83.14,-0.222,-0.0209,0.2011,1238.9453,0.135762,-418.044952,-418.036306,-418.035362,-418.078664,31.208,-1712.9960310151,-1722.6797499031,-1732.162665911,-1597.65046418 -gdb_30393,CN=C1C=COC(N)=C1,3.90337,1.11652,0.87369,3.5243,85.05,-0.1944,-0.015,0.1793,1298.0189,0.136702,-418.032685,-418.024132,-418.023188,-418.065999,31.96,-1705.2983781121,-1715.0404553371,-1724.523371345,-1589.703062695 -gdb_30394,CN=c1ccoc(n1)N,3.01829,1.3597,0.94327,4.1692,79.73,-0.2132,-0.0111,0.2021,1199.8429,0.125338,-434.105092,-434.096733,-434.095789,-434.13832,30.93,-1602.1302509311,-1611.104884649,-1619.994804652,-1492.858343707 -gdb_30395,CN=C1C=COC(O)=C1,3.9387,1.11676,0.87484,4.0362,79.78,-0.2049,-0.0231,0.1818,1274.1044,0.124125,-437.910484,-437.902107,-437.901162,-437.943852,30.802,-1640.887089298,-1649.851055363,-1658.740347857,-1532.0632235 -gdb_30396,CN=c1ccoc(n1)O,3.05517,1.35568,0.94446,4.0344,75.11,-0.2256,-0.0221,0.2035,1180.1949,0.11312,-453.978836,-453.970855,-453.969911,-454.011762,29.293,-1535.1744131221,-1543.497692498,-1551.7946164961,-1432.450562313 -gdb_30397,CN=C1N=CNC(C)=N1,3.8038,1.18443,0.91341,6.3896,83.81,-0.2142,-0.0265,0.1877,1271.9845,0.136413,-414.227753,-414.218876,-414.217932,-414.262158,31.584,-1666.830193885,-1676.368330685,-1685.851246693,-1551.559300621 -gdb_30398,CN=C1N=C[N-]C(N)=[NH+]1,3.97213,1.18712,0.9195,4.6106,79.55,-0.21,-0.0276,0.1824,1230.6809,0.126712,-430.301781,-430.293382,-430.292438,-430.334987,30.781,-1564.679258793,-1573.628164642,-1582.518084645,-1455.033356205 -gdb_30399,CN=C1N=CNC(O)=N1,3.93267,1.19978,0.92454,5.2158,75.21,-0.2169,-0.0262,0.1906,1205.3538,0.114034,-450.169041,-450.160929,-450.159985,-450.202266,29.492,-1493.654652628,-1501.895100816,-1510.192024814,-1390.758236844 -gdb_30400,Cc1nc(=NC)nco1,3.96241,1.18183,0.92066,3.7154,79.17,-0.2414,-0.0353,0.2061,1249.2987,0.123897,-434.100983,-434.092463,-434.091519,-434.134726,30.239,-1599.55181645,-1608.425421219,-1617.315341222,-1490.603076361 -gdb_30401,CN=C1N=COC(N)=N1,4.06576,1.19789,0.93099,4.8014,76.08,-0.2257,-0.0294,0.1963,1206.1924,0.113496,-450.161089,-450.152873,-450.151929,-450.194181,29.988,-1488.66470106,-1496.839888312,-1505.13681231,-1385.684826579 -gdb_30402,CN=c1ncoc(n1)O,4.12237,1.19341,0.93077,5.0348,71.1,-0.2416,-0.0415,0.2001,1185.9261,0.101159,-470.033421,-470.025551,-470.024606,-470.066319,28.413,-1420.822820543,-1428.326573165,-1436.029873649,-1324.458773449 -gdb_30403,CN=c1cc[nH]cc1O,2.54344,1.5462,0.96743,5.7724,84.98,-0.1759,-0.0002,0.1757,1182.938,0.136985,-418.029948,-418.02148,-418.020536,-418.06272,32.237,-1703.580885979,-1713.376301469,-1722.859217477,-1587.645460684 -gdb_30404,Cc1coccc1=NC,2.49565,1.53537,0.96187,1.9367,85.76,-0.2102,-0.0219,0.1883,1211.8885,0.14794,-401.978276,-401.969669,-401.968725,-402.011527,31.95,-1819.760412275,-1830.3577842671,-1840.43369628,-1697.748189824 -gdb_30405,CN=c1ccocc1N,2.61215,1.53656,0.97436,1.4973,84.04,-0.1917,-0.0207,0.171,1175.0574,0.137308,-418.029671,-418.02138,-418.020436,-418.062392,31.63,-1703.407065986,-1713.3135505691,-1722.796466577,-1587.439637732 -gdb_30406,CN=c1ccocc1O,2.57882,1.53967,0.96993,2.7919,79.46,-0.2039,-0.0231,0.1808,1164.3103,0.124505,-437.895764,-437.887579,-437.886635,-437.928586,30.636,-1631.650156818,-1640.7346046111,-1649.624524614,-1522.483671106 -gdb_30407,CN=C1N=CNC=C1C,2.48998,1.59205,0.9828,5.0958,87.26,-0.1965,-0.0098,0.1867,1194.8757,0.148727,-398.171408,-398.162552,-398.161608,-398.205337,32.369,-1780.077370624,-1790.517865366,-1800.593777379,-1658.130409109 -gdb_30408,CN=C1N=CNC=C1N,2.59099,1.61645,1.00255,4.9255,84.91,-0.1804,-0.0026,0.1778,1150.7103,0.138061,-414.224476,-414.215905,-414.214961,-414.258188,32.023,-1664.773846892,-1674.504001446,-1683.986917454,-1549.068089891 -gdb_30409,CN=C1N=CNC=C1O,2.55574,1.61742,0.99664,6.4059,80.34,-0.1912,-0.006,0.1852,1141.2163,0.125072,-434.089429,-434.08085,-434.079906,-434.124519,31.139,-1592.301577464,-1601.138159202,-1610.028079205,-1484.198091998 -gdb_30410,Cc1cocnc1=NC,2.51489,1.58814,0.98518,2.1975,81.89,-0.2239,-0.0244,0.1995,1176.6565,0.136246,-418.040186,-418.031656,-418.030712,-418.073619,30.984,-1710.005323121,-1719.761833053,-1729.244749061,-1594.484681275 -gdb_30411,CN=c1c(cocn1)N,2.63273,1.59279,0.99954,2.1443,80,-0.202,-0.0224,0.1796,1138.5566,0.125622,-434.091759,-434.083533,-434.082588,-434.12467,30.699,-1593.763673434,-1602.821765849,-1611.711058343,-1484.292845857 -gdb_30412,CN=C1NC(=N)OC=C1,3.8126,1.17279,0.90188,3.3686,80.5,-0.2316,-0.0337,0.198,1248.2125,0.125577,-434.100899,-434.092622,-434.091678,-434.134552,30.183,-1599.499105694,-1608.52519515,-1617.415115153,-1490.493889795 -gdb_30413,CN=C1NC(=O)NC=C1,2.91923,1.38297,0.94398,2.1261,78,-0.2208,-0.0239,0.1969,1188.4146,0.126572,-434.141067,-434.133033,-434.132089,-434.17378,30.067,-1624.704887206,-1633.883461349,-1642.773381352,-1515.109812847 -gdb_30414,CN=C1NC(=O)NC=N1,3.93584,1.19487,0.9218,3.0603,74.65,-0.2365,-0.0402,0.1963,1204.8644,0.115033,-450.202283,-450.194307,-450.193363,-450.235302,28.893,-1514.514306806,-1522.840096218,-1531.137020216,-1411.488624168 -gdb_30415,CN=c1ccoc(=O)[nH]1,3.01398,1.37638,0.95055,1.7613,73.34,-0.246,-0.0372,0.2087,1167.6717,0.113702,-454.006911,-453.999027,-453.998083,-454.039706,28.865,-1552.791728297,-1561.175876046,-1569.472800044,-1449.985673809 -gdb_30416,CN=C1NC(=O)OC=N1,4.05061,1.19693,0.92921,2.097,70.19,-0.2582,-0.0536,0.2046,1183.0301,0.102207,-470.070322,-470.06255,-470.061606,-470.103197,27.777,-1443.978530152,-1451.543778656,-1459.247706649,-1347.600050351 -gdb_30417,CN=c1cc[nH]c(=O)o1,2.90121,1.45071,0.97295,3.7144,74.54,-0.2327,-0.0382,0.1946,1148.8419,0.1132,-454.01038,-454.002146,-454.001202,-454.044792,29.29,-1554.968557018,-1563.133076617,-1571.430000615,-1453.177184583 -gdb_30418,CN=C1OC(=O)NC=N1,2.99924,1.45275,0.98462,3.0772,70.69,-0.2573,-0.0522,0.2051,1124.5932,0.101504,-470.066031,-470.057966,-470.057022,-470.100202,28.139,-1441.2858890331,-1448.6672774001,-1456.3712053931,-1345.7206608961 -gdb_30419,CN=C1OC(=O)OC=C1,3.02323,1.41678,0.97046,2.9169,70.52,-0.2587,-0.0493,0.2094,1139.083,0.100396,-473.875116,-473.867112,-473.866168,-473.908768,28.106,-1482.360118137,-1489.780412062,-1497.484340055,-1386.829402995 -gdb_30420,CN=C1OC(=O)OC=N1,3.09952,1.44556,0.99182,1.0866,66.13,-0.281,-0.0656,0.2154,1104.4254,0.088624,-489.932555,-489.924696,-489.923752,-489.966265,27.047,-1369.799436244,-1376.421538721,-1383.532470709,-1280.682490591 -gdb_30421,Cc1c(oc(=NC)[nH]1)C,3.17604,1.16617,0.86709,3.6539,83.46,-0.1777,0.0403,0.218,1363.6919,0.157449,-419.245326,-419.23516,-419.234216,-419.28079,35.578,-1838.389899467,-1848.896910163,-1859.565818181,-1710.772766628 -gdb_30422,Cc1c(oc(=NC)[nH]1)N,3.28422,1.16077,0.87108,2.8571,79.52,-0.1785,0.0399,0.2184,1334.5542,0.14662,-435.29186,-435.281874,-435.28093,-435.327209,35.182,-1718.986231929,-1728.7170139921,-1738.792926005,-1597.674309522 -gdb_30423,Cc1c([nH]c(=NC)o1)N,3.19778,1.17669,0.87274,4.1035,79.71,-0.1742,0.0503,0.2245,1328.9274,0.146944,-435.288518,-435.278736,-435.277792,-435.323565,34.906,-1716.889096851,-1726.74789075,-1736.823802763,-1595.387666726 -gdb_30424,CN=c1[nH]c(c(o1)N)N,3.32117,1.17009,0.87695,3.3966,75.85,-0.1739,0.0529,0.2268,1299.2463,0.136492,-451.336435,-451.32702,-451.326075,-451.371005,34.264,-1598.35327426,-1607.553183709,-1617.035472208,-1482.929896309 -gdb_30425,CN=c1[nH]c(c(o1)O)N,3.3333,1.17555,0.87929,3.2413,71.64,-0.1746,0.0494,0.224,1276.6409,0.123599,-471.208473,-471.199115,-471.19817,-471.242787,33.553,-1530.326906097,-1538.674030815,-1547.563323309,-1421.480449975 -gdb_30426,Cc1c([nH]c(=NC)o1)O,3.24148,1.17209,0.8733,2.7647,75.55,-0.1839,0.0406,0.2246,1306.7128,0.134257,-455.163723,-455.15419,-455.153246,-455.198184,33.977,-1650.850049691,-1659.976540587,-1669.459456595,-1535.718463425 -gdb_30427,Cc1c(oc(=NC)o1)C,3.16496,1.18864,0.87825,3.7975,79.06,-0.2014,0.0302,0.2316,1338.7154,0.145367,-439.119324,-439.109604,-439.108659,-439.155084,33.824,-1771.5934489441,-1781.49177591,-1791.567060414,-1650.899622902 -gdb_30428,Cc1c(oc(=NC)o1)N,3.26711,1.1836,0.88247,3.5708,75.23,-0.203,0.0292,0.2321,1309.3904,0.134494,-455.165083,-455.155553,-455.154609,-455.200493,33.461,-1651.703461931,-1660.831835354,-1670.314751362,-1537.167381706 -gdb_30429,Cc1c(oc(=NC)o1)O,3.29176,1.19118,0.88541,3.1861,71.43,-0.2,0.0399,0.24,1285.0795,0.121764,-475.039554,-475.030139,-475.029195,-475.074584,32.672,-1585.2038231651,-1593.5158073791,-1602.405727382,-1477.1668536531 -gdb_30430,CN=c1oc(c(o1)N)N,3.33422,1.19523,0.89027,3.7172,71.76,-0.1888,0.0474,0.2362,1271.921,0.123986,-471.210012,-471.200802,-471.199858,-471.244868,32.96,-1531.292642448,-1539.7326384981,-1548.622558501,-1422.786296204 -gdb_30431,CN=c1oc(c(o1)O)N,3.31265,1.20097,0.89092,2.0922,67.53,-0.1992,0.0449,0.2441,1251.4797,0.11068,-491.083488,-491.074097,-491.073153,-491.119153,32.485,-1464.168632227,-1471.606496404,-1479.903420402,-1362.907504897 -gdb_30432,Cc1cn(c(=NC)o1)C,2.28663,1.49096,0.91806,3.1783,83.52,-0.1762,0.0355,0.2117,1297.999,0.157572,-419.235716,-419.22553,-419.224586,-419.272898,34.687,-1832.3595379771,-1842.853998493,-1853.522906511,-1705.8204656 -gdb_30433,CN=c1n(cc(o1)N)C,2.29764,1.51606,0.92555,3.8736,79.76,-0.1641,0.0526,0.2167,1259.3621,0.146543,-435.279092,-435.269012,-435.268068,-435.315407,34.636,-1710.974197017,-1720.645993234,-1730.721905247,-1590.268448304 -gdb_30434,CN=c1n(cc(o1)O)C,2.30836,1.51399,0.92563,1.869,74.92,-0.1731,0.0506,0.2237,1236.1163,0.133798,-455.156368,-455.146372,-455.145428,-455.192658,33.765,-1646.234720996,-1655.070675225,-1664.553591233,-1532.250848691 -gdb_30435,CN=C1NC(C)=NC=N1,3.84875,1.17507,0.91038,3.111,82.16,-0.2188,-0.0503,0.1685,1272.7216,0.137178,-414.2404,-414.231638,-414.230693,-414.274683,30.91,-1674.766300208,-1684.376600543,-1693.858889042,-1559.418850846 -gdb_30436,CN=C1NC(O)=CN=C1,3.65162,1.184,0.89914,2.8825,81.45,-0.1933,-0.0418,0.1515,1246.7175,0.125361,-434.094624,-434.086416,-434.085472,-434.127437,30.691,-1595.561486719,-1604.630874296,-1613.520794299,-1486.02916326 -gdb_30437,CN=c1ccnc([nH]1)O,3.80582,1.17329,0.90189,1.4155,78.8,-0.2053,-0.027,0.1783,1242.6713,0.126498,-434.122886,-434.114898,-434.113953,-434.155604,29.846,-1613.296146077,-1622.503585634,-1631.392878128,-1503.704209263 -gdb_30438,CN=C1NC(O)=NC=N1,4.00927,1.18843,0.92191,2.783,74.49,-0.2221,-0.039,0.1831,1207.204,0.114895,-450.182429,-450.174543,-450.173599,-450.215279,28.75,-1502.05574312,-1510.438008342,-1518.73493234,-1398.924011461 -gdb_30439,CN=C1OC(C)=CC=C1,2.62195,1.46714,0.95184,3.1238,87.91,-0.2008,-0.038,0.1628,1232.9692,0.147214,-401.991072,-401.982298,-401.981354,-402.024688,32.224,-1827.790017439,-1838.282595428,-1848.358507441,-1706.006835773 -gdb_30440,CN=C1OC(C)=CC=N1,3.60228,1.2152,0.91898,3.8404,84.4,-0.2169,-0.0587,0.1581,1267.8735,0.135438,-418.041809,-418.033068,-418.032124,-418.075803,31.256,-1711.023770228,-1720.647875761,-1730.130791769,-1595.855160931 -gdb_30441,CN=C1OC(C)=CN=C1,3.51892,1.21371,0.91272,1.3997,85.03,-0.2173,-0.0662,0.1511,1272.2895,0.135243,-418.028251,-418.019442,-418.018498,-418.062466,31.389,-1702.5160032061,-1712.097438127,-1721.580354135,-1587.486073398 -gdb_30442,CN=C1OC(C)=NC=C1,2.76605,1.45201,0.96355,1.6357,82.31,-0.2235,-0.0473,0.1762,1204.432,0.135441,-418.05131,-418.042518,-418.041574,-418.08551,31.273,-1716.985733237,-1726.577835811,-1736.060751819,-1601.946390794 -gdb_30443,CN=C1OC(C)=NC=N1,3.81551,1.2157,0.93256,1.8743,78.18,-0.2422,-0.0681,0.1741,1236.3382,0.123959,-434.105559,-434.09693,-434.095986,-434.139557,30.178,-1602.4232976341,-1611.228503922,-1620.118423925,-1493.63457234 -gdb_30444,CN=c1cccc(o1)N,2.69435,1.47817,0.96089,4.2068,85.93,-0.1839,-0.0221,0.1618,1196.4412,0.136306,-418.045024,-418.036438,-418.035494,-418.078259,32.23,-1713.041211663,-1722.762581091,-1732.245497099,-1597.396323035 -gdb_30445,CN=C1OC(N)=CC=N1,3.68397,1.22952,0.92738,5.0684,82.29,-0.2009,-0.0358,0.1651,1227.0561,0.124572,-434.101889,-434.093281,-434.092337,-434.135478,31.39,-1600.120339604,-1608.938723581,-1617.828643584,-1491.074963129 -gdb_30446,CN=C1OC(N)=CN=C1,2.76409,1.47563,0.96854,4.4765,82.29,-0.1987,-0.0453,0.1534,1172.5362,0.124409,-434.087652,-434.079148,-434.078204,-434.121017,31.252,-1591.186493971,-1600.070138884,-1608.960058887,-1482.00055548 -gdb_30447,CN=c1ccnc(o1)N,2.86993,1.46023,0.97402,3.1976,79.88,-0.2067,-0.0276,0.1791,1166.7317,0.124975,-434.112524,-434.104034,-434.10309,-434.145952,31.1,-1606.793897819,-1615.686327858,-1624.576247861,-1497.647492395 -gdb_30448,CN=C1OC(N)=NC=N1,3.93221,1.23145,0.94322,3.6107,75.79,-0.2269,-0.0413,0.1856,1193.3554,0.113382,-450.172678,-450.164135,-450.163191,-450.206364,30.095,-1495.936902861,-1503.90689467,-1512.203818668,-1393.329768726 -gdb_30449,CN=C1OC(O)=CC=C1,2.7207,1.47213,0.96097,1.986,80.65,-0.1967,-0.0315,0.1652,1176.3842,0.124037,-437.923466,-437.915189,-437.914245,-437.956521,30.758,-1649.033411136,-1658.060128101,-1666.950048104,-1540.013135021 -gdb_30450,CN=C1OC(O)=CC=N1,3.70896,1.22617,0.92679,2.4641,76.9,-0.2161,-0.0495,0.1666,1206.095,0.112628,-453.978756,-453.970653,-453.969708,-454.01195,29.445,-1535.124212402,-1543.37093568,-1551.667232169,-1432.568534005 -gdb_30451,CN=C1OC(O)=CN=C1,2.78958,1.46978,0.96841,3.1711,76.86,-0.2128,-0.0552,0.1576,1152.8331,0.112031,-453.964778,-453.956537,-453.955593,-453.99806,29.866,-1526.3528916001,-1534.513018636,-1542.809942634,-1423.852433995 -gdb_30452,CN=C1OC(O)=NC=C1,2.90952,1.45427,0.9755,1.8327,74.93,-0.2217,-0.0389,0.1828,1147.9023,0.113161,-453.989417,-453.981375,-453.980431,-454.022867,29.072,-1541.8140858511,-1550.099087178,-1558.396011176,-1439.419049758 -gdb_30453,CN=C1OC(O)=NC=N1,3.99763,1.22499,0.94312,2.5536,70.78,-0.244,-0.058,0.186,1174.4361,0.101819,-470.046089,-470.0383,-470.037356,-470.078996,27.833,-1428.772104555,-1436.326685406,-1444.030613399,-1332.4137050421 -gdb_30454,Cc1coc(=NC)n1C,3.29907,1.26602,0.93091,3.439,82,-0.1775,0.0383,0.2158,1279.8131,0.157615,-419.233496,-419.223314,-419.22237,-419.270805,34.695,-1830.966467997,-1841.463438549,-1852.132346567,-1704.507089263 -gdb_30455,CN=c1n(c(co1)N)C,3.32757,1.2828,0.93902,4.165,78.4,-0.1717,0.0511,0.2228,1242.3421,0.146908,-435.277574,-435.267667,-435.266723,-435.313272,34.458,-1710.0216383551,-1719.801993629,-1729.877905642,-1588.928716589 -gdb_30456,CN=c1n(c(co1)O)C,3.33808,1.28985,0.9413,3.7777,74,-0.1765,0.0437,0.2202,1217.3902,0.134179,-455.154067,-455.144182,-455.143238,-455.190394,33.691,-1644.790822787,-1653.696430515,-1663.179346523,-1530.830168315 -gdb_30457,CN=C1NC=C(O)C=N1,5.01375,1.02737,0.85716,3.2577,81.4,-0.1839,-0.0524,0.1315,1299.7121,0.124583,-434.090892,-434.082085,-434.08114,-434.125158,31.293,-1593.219623131,-1601.913132817,-1610.802425311,-1484.599070249 -gdb_30458,CN=c1cnc(c[nH]1)O,4.91654,1.03533,0.85985,1.0792,82.56,-0.1825,-0.0595,0.123,1294.0873,0.125243,-434.091767,-434.083489,-434.082545,-434.124705,30.845,-1593.768693506,-1602.794155453,-1611.684075456,-1484.314808672 -gdb_30459,CN=C1OC=C(C)C=C1,4.66393,1.04357,0.86188,3.083,88.42,-0.2017,-0.04,0.1617,1352.5924,0.1473,-401.985182,-401.976373,-401.975429,-402.018861,32.25,-1824.093989429,-1834.564604603,-1844.640516616,-1702.35034083 -gdb_30460,CN=C1OC=C(C)C=N1,4.8058,1.06945,0.88438,4.6269,83.69,-0.2205,-0.0603,0.1601,1311.2487,0.135234,-418.03332,-418.024549,-418.023605,-418.067343,31.384,-1705.696846327,-1715.30212659,-1724.785042598,-1590.546434791 -gdb_30461,CN=C1OC=C(C)N=C1,4.89,1.05613,0.87799,2.3944,84.24,-0.2184,-0.0615,0.1569,1317.2027,0.135341,-418.030912,-418.022194,-418.02125,-418.064739,31.347,-1704.185804655,-1713.824342895,-1723.307258903,-1588.912401355 -gdb_30462,CN=C1OC=C(N)C=C1,4.75618,1.04912,0.86536,3.8405,85.11,-0.1877,-0.0389,0.1488,1313.7463,0.136413,-418.028974,-418.020362,-418.019418,-418.062264,32.055,-1702.969692213,-1712.674746407,-1722.157662415,-1587.35931658 -gdb_30463,CN=C1OC=C(N)C=N1,4.9016,1.07593,0.88842,5.3411,80.67,-0.2038,-0.0592,0.1446,1272.3723,0.124286,-434.076346,-434.067772,-434.066827,-434.109944,31.211,-1584.091877217,-1592.9315965,-1601.820888994,-1475.052148323 -gdb_30464,CN=C1OC=C(N)N=C1,5.00437,1.06375,0.88295,2.9357,81.55,-0.1952,-0.0612,0.134,1277.0142,0.124457,-434.078621,-434.070078,-434.069134,-434.112048,31.227,-1585.519460192,-1594.378632254,-1603.268552257,-1476.372427259 -gdb_30465,CN=C1OC=C(O)C=C1,4.78599,1.04975,0.86554,3.128,80.14,-0.1964,-0.0439,0.1525,1287.0365,0.123808,-437.906195,-437.897822,-437.896878,-437.939297,31.055,-1638.1957031971,-1647.162179298,-1656.052099301,-1529.204920005 -gdb_30466,CN=C1OC=C(O)N=C1,5.03791,1.06638,0.88492,0.9284,76.96,-0.2077,-0.0707,0.137,1249.6112,0.112143,-453.959215,-453.951015,-453.950071,-453.992346,29.901,-1522.862059033,-1531.047913938,-1539.344837936,-1420.266847569 -gdb_30467,CN=c1[nH]c(co1)C#C,6.61888,0.89779,0.7947,2.5037,82.09,-0.1934,-0.022,0.1714,1384.1769,0.110949,-416.792073,-416.783037,-416.782093,-416.82659,31.962,-1554.654802518,-1562.316687408,-1570.613611406,-1453.1853422 -gdb_30468,CN=c1[nH]cc([nH]1)C#N,6.39638,0.89362,0.78797,4.1528,80.99,-0.1959,-0.0326,0.1633,1377.0226,0.113127,-413.024426,-413.015527,-413.014582,-413.058395,31.222,-1539.583291356,-1547.3305174701,-1555.626813959,-1437.40976594 -gdb_30469,CN=c1[nH]cc(o1)C#C,3.80816,1.08526,0.84904,2.791,83.45,-0.1918,-0.0188,0.173,1301.5914,0.111056,-416.793835,-416.784864,-416.78392,-416.82868,31.809,-1555.760473376,-1563.4631463511,-1571.760070349,-1454.49683601 -gdb_30470,CN=c1[nH]cc(o1)C#N,3.90274,1.06955,0.84391,4.2691,77.03,-0.2158,-0.0424,0.1734,1282.8146,0.10106,-432.895697,-432.887216,-432.886272,-432.929972,29.479,-1471.07562379,-1478.1965959221,-1485.900523915,-1375.831680261 -gdb_30471,CN=c1occ(o1)C#C,6.51901,0.92324,0.81277,2.9824,78.19,-0.217,-0.0329,0.1841,1347.9312,0.098922,-436.661626,-436.653137,-436.652193,-436.695454,30.088,-1485.0690744901,-1492.185654059,-1499.889582052,-1389.904824604 -gdb_30472,CN=c1occ(o1)C#N,6.56972,0.92085,0.8117,4.1031,71.68,-0.2429,-0.0587,0.1841,1321.4691,0.088643,-452.760892,-452.752783,-452.751838,-452.794428,27.982,-1398.7552115401,-1405.221064276,-1412.331368755,-1309.785102993 -gdb_30473,CN=c1[nH]cc(o1)C=O,3.2522,1.15118,0.85472,4.7734,78.41,-0.2113,-0.0559,0.1553,1284.3399,0.111867,-453.974738,-453.966052,-453.965108,-454.010682,30,-1532.60288124,-1540.483766771,-1548.780690769,-1431.772852593 -gdb_30474,CN=c1occ(o1)C=O,5.26775,0.95759,0.81437,4.7374,72.37,-0.2373,-0.073,0.1643,1334.9512,0.099363,-473.839334,-473.831012,-473.830068,-473.8732,28.637,-1459.9065910991,-1467.127337162,-1474.831265155,-1364.510162883 -gdb_30475,CN=C1OC=C2CCN12,3.86572,1.30977,1.00991,3.4849,78.91,-0.1866,0.0243,0.2109,1169.5763,0.136721,-417.983914,-417.975803,-417.974859,-418.017084,29.645,-1674.6941366731,-1684.713572876,-1694.196488884,-1559.00845996 -gdb_30476,CN=C1NC(=N)C=CO1,3.80867,1.20633,0.92136,3.2441,79.89,-0.2302,-0.0331,0.1971,1229.0846,0.125716,-434.100659,-434.092293,-434.091349,-434.134772,30.136,-1599.348503534,-1608.318744689,-1617.208664692,-1490.631941775 -gdb_30477,CN=C1NC(=N)N=CO1,4.04303,1.20701,0.93487,2.7203,75.35,-0.2422,-0.0457,0.1964,1198.1508,0.114174,-450.163376,-450.155184,-450.15424,-450.197198,28.997,-1490.099814143,-1498.290061611,-1506.586985609,-1387.578021232 -gdb_30478,CN=c1[nH]c(=O)cco1,3.83421,1.20075,0.91958,3.223,73.67,-0.2418,-0.0436,0.1982,1209.1196,0.113445,-454.002177,-453.993991,-453.993047,-454.036113,29.115,-1549.821100691,-1558.015740722,-1566.31266472,-1447.731033972 -gdb_30479,CN=c1[nH]c(=O)nco1,4.04837,1.20408,0.9334,3.873,69.07,-0.2608,-0.0569,0.2038,1178.7341,0.101891,-470.062162,-470.054156,-470.053212,-470.095771,27.961,-1438.858056712,-1446.27646811,-1453.980396103,-1342.940168517 -gdb_30480,CN=c1[nH]ccc(=O)[nH]1,3.74194,1.19628,0.91171,5.1788,77.8,-0.2236,-0.032,0.1916,1228.9586,0.126282,-434.134332,-434.12613,-434.125186,-434.167319,30.286,-1620.478614091,-1629.551766722,-1638.441686725,-1511.055477198 -gdb_30481,CN=c1[nH]ccc(=O)o1,2.91947,1.42349,0.9626,4.422,74.78,-0.2305,-0.0458,0.1847,1161.7223,0.113198,-454.006452,-453.998182,-453.997238,-454.040537,29.41,-1552.5037016661,-1560.645630941,-1568.942554939,-1450.507133788 -gdb_30482,CN=c1[nH]cnc(=O)[nH]1,3.94932,1.1989,0.92509,5.8911,72.87,-0.2465,-0.0446,0.2019,1198.5084,0.114717,-450.192388,-450.184306,-450.183362,-450.225653,28.997,-1508.305105251,-1516.564378709,-1524.861302707,-1405.433789827 -gdb_30483,CN=c1[nH]cnc(=O)o1,3.09042,1.41312,0.97555,4.886,69.7,-0.2598,-0.0586,0.2011,1133.2099,0.101705,-470.064604,-470.05655,-470.055606,-470.098402,28.088,-1440.39043369,-1447.778724656,-1455.482652649,-1344.591144696 -gdb_30484,CN=c1occc(=O)o1,3.84436,1.23743,0.94155,4.9103,69.71,-0.2611,-0.0606,0.2006,1175.0918,0.100106,-473.866504,-473.858344,-473.857399,-473.900748,28.328,-1476.9560106291,-1484.27841315,-1491.981713634,-1381.796780815 -gdb_30485,CN=c1ocnc(=O)o1,4.05794,1.24072,0.9558,5.017,65.02,-0.285,-0.0749,0.2101,1145.2205,0.088552,-489.925331,-489.917371,-489.916427,-489.9592,27.152,-1365.2663112281,-1371.825035296,-1378.935967284,-1276.249139506 -gdb_30486,C[NH+]=C1[N-]C=CC(N)=N1,3.75615,1.19649,0.91354,2.0534,82.06,-0.2021,-0.0003,0.2018,1253.8398,0.138683,-414.265938,-414.257347,-414.256403,-414.2994,31.789,-1690.79162505,-1700.509229424,-1709.992145432,-1574.928990799 -gdb_30487,CN=C1NC=NC(C)=C1,3.88519,1.12957,0.88479,2.2774,87.36,-0.2056,-0.0285,0.1772,1316.1985,0.148757,-398.177923,-398.169285,-398.168341,-398.211165,31.987,-1784.165591759,-1794.742883463,-1804.818795476,-1661.787531561 -gdb_30488,CN=C1NC=NC(C)=N1,2.9459,1.36516,0.9437,2.0918,82.13,-0.2192,-0.0468,0.1724,1228.1089,0.137184,-414.239702,-414.231063,-414.230119,-414.273448,30.958,-1674.328298926,-1684.015782868,-1693.498698876,-1558.643877231 -gdb_30489,CN=C1NC=NC(O)=C1,4.03786,1.14053,0.89435,3.8386,79.5,-0.2003,-0.0296,0.1707,1249.238,0.126141,-434.114658,-434.106681,-434.105736,-434.14715,30.11,-1608.133002025,-1617.347344181,-1626.236636675,-1498.399248177 -gdb_30490,CN=C1NC=NC(O)=N1,3.10799,1.36821,0.9556,3.6946,74.09,-0.2201,-0.0432,0.1769,1168.0376,0.11512,-450.181533,-450.173666,-450.172722,-450.214461,28.66,-1501.493495056,-1509.8876829491,-1518.184606947,-1398.410709099 -gdb_30491,Cc1ccoc(=NC)c1,3.76866,1.13994,0.8848,3.0897,88.3,-0.2022,-0.0359,0.1663,1320.6738,0.14721,-401.987286,-401.978468,-401.977524,-402.020985,32.275,-1825.414268365,-1835.879235958,-1845.955147971,-1703.683169946 -gdb_30492,CN=C1OC=CC(C)=N1,3.72853,1.2061,0.92172,4.336,83.48,-0.222,-0.0543,0.1676,1263.8064,0.135022,-418.039218,-418.030435,-418.02949,-418.073222,31.505,-1709.397894409,-1718.995644564,-1728.477933063,-1594.235560202 -gdb_30493,CN=C1OC=CC(N)=C1,3.86133,1.1494,0.89124,4.3159,85.57,-0.1874,-0.0228,0.1646,1279.4095,0.136494,-418.040585,-418.031987,-418.031043,-418.073888,32.224,-1710.2556992121,-1719.969538532,-1729.45245454,-1594.653481196 -gdb_30494,CN=C1OC=CC(N)=N1,3.81757,1.22276,0.93177,5.2586,80.42,-0.208,-0.0346,0.1734,1219.7977,0.124616,-434.103187,-434.094636,-434.093692,-434.136588,31.418,-1600.934846286,-1609.788998276,-1618.678918279,-1491.771498119 -gdb_30495,CN=C1OC=CC(O)=C1,3.87524,1.14911,0.8912,4.4743,80.28,-0.1983,-0.033,0.1653,1256.4972,0.123884,-437.915278,-437.906858,-437.905914,-437.948577,31.031,-1643.895367444,-1652.832350622,-1661.722270625,-1535.028203525 -gdb_30496,CN=C1OC=CC(O)=N1,3.83657,1.22347,0.93303,3.2628,74.85,-0.2233,-0.0476,0.1757,1196.2677,0.112866,-453.983424,-453.975382,-453.974438,-454.016665,29.275,-1538.0534244141,-1546.338425741,-1554.635349739,-1435.52723894 -gdb_30497,CN=C1OC=NC(C)=C1,4.00035,1.1416,0.89801,1.1273,83.39,-0.2234,-0.046,0.1774,1288.6063,0.135591,-418.047949,-418.039218,-418.038274,-418.081928,31.214,-1714.876675488,-1724.507056111,-1733.989972119,-1599.698653556 -gdb_30498,CN=C1OC=NC(C)=N1,3.95715,1.20663,0.93537,2.6469,78.24,-0.2457,-0.0641,0.1816,1232.7491,0.123457,-434.102258,-434.093557,-434.092613,-434.136586,30.435,-1600.351890425,-1609.111916065,-1618.001836068,-1491.770243101 -gdb_30499,CN=C1OC=NC(N)=C1,4.11724,1.15292,0.90618,2.66,81.13,-0.1997,-0.0326,0.1672,1245.751,0.124984,-434.105801,-434.097298,-434.096353,-434.139317,31.153,-1602.575154812,-1611.459427234,-1620.348719728,-1493.48397018 -gdb_30500,CN=C1OC=NC(N)=N1,4.0645,1.22499,0.94684,3.4512,75.44,-0.223,-0.0426,0.1805,1187.4527,0.112793,-450.170504,-450.161679,-450.160735,-450.205476,30.5,-1494.572698295,-1502.365732566,-1510.662656564,-1392.772540734 -gdb_30501,CN=C1OC=NC(O)=C1,4.14649,1.15318,0.90735,2.6708,75.67,-0.2156,-0.0452,0.1704,1222.2441,0.11279,-453.9841,-453.975906,-453.974962,-454.018144,29.446,-1538.477620498,-1546.667240457,-1554.964164455,-1436.455324751 -gdb_30502,CN=C1OC=NC(O)=N1,4.11606,1.21991,0.94656,4.2889,70.13,-0.2434,-0.0604,0.183,1167.8384,0.101186,-470.042596,-470.034572,-470.033628,-470.076467,28.334,-1426.580215618,-1433.987331854,-1441.691259847,-1330.826734781 -gdb_30503,CN=c1[nH]ccn1C=O,2.74434,1.40075,0.93285,4.8911,77.27,-0.1963,-0.0223,0.174,1202.7957,0.124185,-434.110688,-434.101781,-434.100837,-434.144924,31.086,-1605.641791295,-1614.272550081,-1623.162470084,-1497.002413143 -gdb_30504,CN=c1n(cco1)C=O,2.79194,1.39489,0.93555,2.9158,73.35,-0.2171,-0.0297,0.1874,1187.6434,0.112187,-453.982958,-453.974517,-453.973573,-454.017682,29.312,-1537.76100522,-1545.795630456,-1554.092554454,-1436.165415593 -gdb_30505,CN=C1NC=CN=C1O,3.08814,1.50572,1.01859,1.7207,80.7,-0.1877,-0.0333,0.1543,1120.0898,0.125964,-434.101349,-434.093236,-434.092292,-434.134236,30.363,-1599.781484744,-1608.910485676,-1617.800405679,-1490.295596951 -gdb_30506,Cc1cnc[nH]c1=NC,2.48195,1.60409,0.98628,2.247,85.81,-0.2068,-0.0293,0.1775,1187.9282,0.149211,-398.1765,-398.167988,-398.167043,-398.20946,31.748,-1783.272646452,-1793.92900429,-1804.004288794,-1660.717628716 -gdb_30507,CN=c1c(cnc[nH]1)O,2.57095,1.60657,0.99493,1.7966,79.33,-0.1991,-0.0229,0.1762,1139.8739,0.125871,-434.097052,-434.089014,-434.08807,-434.129504,30.355,-1597.085078571,-1606.261142678,-1615.151062681,-1487.326224363 -gdb_30508,CN=C1OC=CC=C1C,2.41967,1.65351,0.99427,2.3529,87,-0.2024,-0.0368,0.1656,1186.9158,0.147429,-401.987624,-401.978884,-401.977939,-402.021168,32.141,-1825.626366407,-1836.140279702,-1846.215564206,-1703.798004093 -gdb_30509,CN=C1OC=CC=C1N,2.5312,1.65438,1.00757,1.8156,85.15,-0.1822,-0.0228,0.1594,1149.9796,0.136853,-418.041711,-418.033279,-418.032335,-418.074712,31.91,-1710.9622743461,-1720.78028016,-1730.263196168,-1595.170548612 -gdb_30510,CN=C1OC=CC=C1O,2.50929,1.65414,1.00315,3.292,80.23,-0.1952,-0.0306,0.1646,1138.5626,0.124135,-437.908814,-437.900535,-437.89959,-437.94193,30.73,-1639.8391492681,-1648.864611215,-1657.753903709,-1530.857151202 -gdb_30511,CN=C1OC=CN=C1C,2.50393,1.65867,1.01014,1.7531,82.61,-0.2203,-0.0562,0.1641,1156.0501,0.135417,-418.034095,-418.025424,-418.02448,-418.067823,31.29,-1706.183165802,-1715.851196965,-1725.334112973,-1590.847639111 -gdb_30512,CN=C1OC=CN=C1N,2.64365,1.65531,1.02457,0.4701,79.77,-0.1987,-0.0346,0.1641,1118.4779,0.124869,-434.098948,-434.090368,-434.089424,-434.132452,31.242,-1598.2748356351,-1607.110789864,-1616.000709867,-1489.176120895 -gdb_30513,CN=C1OC=CN=C1O,2.62681,1.6548,1.02167,2.045,75.31,-0.2153,-0.048,0.1674,1106.4301,0.112886,-453.969375,-453.961328,-453.960384,-454.002645,29.268,-1529.2375504731,-1537.519414255,-1545.816338253,-1426.72956276 -gdb_30514,Cc1cncoc1=NC,2.47192,1.64951,1.00154,0.3727,81.65,-0.2249,-0.0474,0.1775,1162.1,0.135948,-418.046012,-418.037339,-418.036395,-418.079889,31.045,-1713.661190555,-1723.3279667,-1732.810882708,-1598.419162705 -gdb_30515,CN=c1c(cnco1)N,2.58865,1.65168,1.01552,1.1057,80.14,-0.1996,-0.0334,0.1663,1124.6215,0.125229,-434.098855,-434.090482,-434.089538,-434.132158,30.869,-1598.216477298,-1607.18232589,-1616.072245893,-1488.991633249 -gdb_30516,CN=C1OC=NC=C1O,2.56793,1.64998,1.01084,1.1432,75.19,-0.2162,-0.0418,0.1744,1113.4904,0.11256,-453.966334,-453.958109,-453.957164,-453.999984,29.619,-1527.329295604,-1535.499462784,-1543.795759273,-1425.059761311 -gdb_30517,CN=c1c(=O)[nH]cc[nH]1,2.63782,1.58443,0.99607,5.7777,78.91,-0.1974,-0.0214,0.176,1141.2602,0.125732,-434.111663,-434.103455,-434.102511,-434.144436,30.778,-1606.25361257,-1615.323000147,-1624.21292015,-1496.696188751 -gdb_30518,CN=C1NC=COC1=N,3.10416,1.49706,1.01627,3.0101,79.44,-0.1972,-0.0324,0.1648,1123.4505,0.124942,-434.078105,-434.069729,-434.068785,-434.111952,30.812,-1585.195665548,-1594.159631613,-1603.049551616,-1476.312186395 -gdb_30519,CN=c1c(=O)occ[nH]1,3.15446,1.51141,1.02829,3.8715,74.81,-0.2082,-0.0478,0.1604,1098.3068,0.112731,-453.979684,-453.971457,-453.970512,-454.013161,29.865,-1535.706540754,-1543.875452916,-1552.171749405,-1433.328447404 -gdb_30520,CN=C1OC=CNC1=N,2.63008,1.62485,1.01066,4.8293,79.05,-0.2062,-0.0259,0.1803,1132.4119,0.124503,-434.074133,-434.065548,-434.064604,-434.108421,30.969,-1582.7031998001,-1591.536016484,-1600.425936487,-1474.096452116 -gdb_30521,CN=c1c(=O)[nH]cco1,2.6445,1.62488,1.01279,4.8747,73.77,-0.2193,-0.0388,0.1805,1113.7772,0.112705,-453.980408,-453.972103,-453.971159,-454.01446,29.678,-1536.1608572701,-1544.28082373,-1552.577747728,-1434.143581595 -gdb_30522,CN=C1OC=COC1=N,2.71724,1.6136,1.01883,3.8027,73.93,-0.2319,-0.0433,0.1886,1110.8178,0.111943,-453.944996,-453.936652,-453.935708,-453.979533,29.467,-1513.9395085621,-1522.035002171,-1530.331926169,-1412.226574752 -gdb_30523,CN=c1c(=O)occo1,2.73385,1.60866,1.01942,4.569,69.13,-0.2419,-0.0577,0.1841,1095.2718,0.099831,-473.845814,-473.837622,-473.836677,-473.880519,28.507,-1463.9728494191,-1471.275171652,-1478.978472136,-1369.102901254 -gdb_30524,Cc1c(ocn1)N=CN,3.39047,1.10336,0.83706,4.4417,83.82,-0.1926,-0.0142,0.1784,1325.6529,0.124851,-434.116831,-434.108186,-434.107242,-434.150384,31.262,-1609.496579082,-1618.291745226,-1627.181665229,-1500.428612283 -gdb_30525,c1nc(c(o1)N=CN)N,3.52389,1.09559,0.837,3.8832,82.26,-0.171,-0.0094,0.1616,1300.8574,0.114268,-450.164022,-450.155709,-450.154765,-450.19698,30.895,-1490.505184957,-1498.619503836,-1506.916427834,-1387.44122427 -gdb_30526,NC=[NH+]C1=C([O-])C=CN1,3.49719,1.07642,0.82545,6.5706,96.49,-0.1461,-0.0301,0.1159,1328.2792,0.125265,-434.059526,-434.051007,-434.050063,-434.092979,31.713,-1573.537175837,-1582.4114081151,-1591.301328118,-1464.406458138 -gdb_30527,NC=[NH+]C1=C([O-])C=CO1,3.48655,1.09004,0.8314,6.2348,92.35,-0.1532,-0.0363,0.1168,1306.7743,0.112977,-453.934267,-453.925916,-453.924972,-453.967677,30.595,-1507.206964501,-1515.298065547,-1523.594989545,-1404.786828048 -gdb_30528,c1nc(c(o1)N=CN)O,3.60227,1.08768,0.83582,3.0299,77.61,-0.1815,-0.0136,0.1679,1285.1975,0.101746,-470.04016,-470.032078,-470.031134,-470.072985,29.775,-1425.051603694,-1432.422324408,-1440.126252401,-1328.641748443 -gdb_30529,NC=[NH+]C1=C([O-])OC=C1,3.69462,1.04033,0.81261,7.7687,90.89,-0.1508,-0.0351,0.1157,1326.4251,0.113161,-453.957598,-453.949355,-453.948411,-453.990653,30.637,-1521.84737698,-1530.0062489981,-1538.303172996,-1419.204474832 -gdb_30530,NC=[NH+]C1=C([O-])OC=N1,3.7058,1.06075,0.82521,7.6939,85.89,-0.1599,-0.0401,0.1198,1293.6955,0.102126,-470.025774,-470.017743,-470.016799,-470.058705,29.36,-1416.02425922,-1423.426982893,-1431.130910886,-1319.680919923 -gdb_30531,Cc1cc(oc1)N=CN,6.95295,0.80023,0.72108,2.3189,89.32,-0.1799,-0.0049,0.1751,1546.6192,0.13608,-418.05341,-418.044537,-418.043593,-418.087122,32.572,-1718.3035021371,-1727.844776482,-1737.32769249,-1602.9579353021 -gdb_30532,Cc1coc(n1)N=CN,6.82857,0.83782,0.74982,4.0949,83.34,-0.1977,-0.0165,0.1812,1480.5554,0.124432,-434.117841,-434.108976,-434.108032,-434.151797,31.561,-1610.130363172,-1618.787477336,-1627.677397339,-1501.3152825 -gdb_30533,c1c(coc1N=CN)N,7.04086,0.8055,0.72376,2.4593,85.64,-0.1695,-0.0031,0.1664,1502.9024,0.125251,-434.097217,-434.088526,-434.087582,-434.130545,32.478,-1597.188617556,-1605.954918286,-1614.844838289,-1487.979461232 -gdb_30534,c1c(nc(o1)N=CN)N,6.9004,0.84541,0.75398,3.4315,80.07,-0.179,-0.0152,0.1638,1436.1696,0.113735,-450.16516,-450.156536,-450.155591,-450.198681,31.381,-1491.219290199,-1499.138453779,-1507.434750268,-1388.508617079 -gdb_30535,c1c(nc(o1)N=CN)O,6.97915,0.84515,0.75393,4.4816,75.51,-0.1899,-0.0213,0.1686,1407.7823,0.101326,-470.045309,-470.036901,-470.035956,-470.078824,30.151,-1428.282647535,-1435.448800315,-1443.152100799,-1332.305773494 -gdb_30536,Cc1cnc(o1)N=CN,6.47302,0.8425,0.74903,2.3813,83.89,-0.192,-0.0114,0.1805,1480.4663,0.124668,-434.121863,-434.11294,-434.111996,-434.156119,31.33,-1612.6542043701,-1621.274923012,-1630.164843015,-1504.027376398 -gdb_30537,Cc1ncc(o1)N=CN,4.61829,0.92432,0.77412,4.5655,84.49,-0.192,-0.014,0.178,1428.2979,0.124718,-434.119975,-434.111298,-434.110354,-434.153629,31.289,-1611.4694673781,-1620.244553234,-1629.134473237,-1502.4648789881 -gdb_30538,NC=[NH+]C1=CC=C([O-])O1,4.82389,0.89337,0.75681,6.9444,99.18,-0.1665,-0.0602,0.1063,1422.4272,0.112311,-453.951698,-453.943177,-453.942233,-453.986962,30.644,-1518.1450738801,-1526.1294983961,-1534.426422394,-1416.888339113 -gdb_30539,c1c(oc(n1)N)N=CN,4.80112,0.92506,0.7766,4.0669,81.86,-0.1761,-0.0054,0.1707,1392.6545,0.114276,-450.170586,-450.162312,-450.161368,-450.203474,30.898,-1494.624154033,-1502.762945763,-1511.059869761,-1391.516267716 -gdb_30540,NC=[NH+]C1=CN=C(O)[N-]1,6.59675,0.79866,0.71386,9.4125,92.68,-0.1563,-0.0502,0.1061,1487.6996,0.114413,-450.130112,-450.121797,-450.120852,-450.163475,30.656,-1469.226354767,-1477.3394186281,-1485.635715117,-1366.416535225 -gdb_30541,c1c(oc(n1)N=CN)N,6.56837,0.84592,0.75068,1.3661,81.46,-0.1729,-0.0069,0.166,1442.3918,0.113872,-450.165919,-450.157274,-450.15633,-450.199645,31.092,-1491.69556953,-1499.601555421,-1507.898479419,-1389.113535755 -gdb_30542,c1cnc(cn1)N=CN,5.53029,0.97316,0.82757,4.2401,85.49,-0.217,-0.0413,0.1757,1314.9706,0.114825,-413.049239,-413.041102,-413.040158,-413.083413,28.614,-1555.153672173,-1563.379060145,-1571.675984143,-1453.108786102 -gdb_30543,c1cnc(nc1)N=CN,5.46687,0.99953,0.84627,2.886,84.31,-0.2214,-0.0285,0.1928,1296.7664,0.115034,-413.054655,-413.046664,-413.04572,-413.088125,28.519,-1558.552260917,-1566.869265203,-1575.166189201,-1456.06560851 -gdb_30544,c1cnc(cn1)N=CN,5.53029,0.97316,0.82757,4.2401,85.49,-0.217,-0.0413,0.1757,1314.9705,0.114825,-413.049239,-413.041102,-413.040158,-413.083413,28.614,-1555.153672173,-1563.379060145,-1571.675984143,-1453.108786102 -gdb_30545,c1ncnc(n1)N=CN,5.7511,1.0002,0.85202,4.9715,78.78,-0.2449,-0.0468,0.1981,1266.5602,0.103862,-429.111485,-429.103712,-429.102768,-429.145323,27.232,-1445.609426043,-1453.174047038,-1460.877975031,-1349.731070915 -gdb_30546,NC=[NH+]C1=C[N-]C(=N)O1,5.06991,0.89923,0.76693,7.5528,102.08,-0.1663,-0.0642,0.1021,1411.3222,0.113313,-450.104325,-450.095963,-450.095019,-450.137869,30.349,-1453.044780184,-1461.128351122,-1469.42527512,-1350.348539771 -gdb_30547,NC=[NH+]C1=COC(=N)[N-]1,4.85655,0.91918,0.77292,12.3179,96.76,-0.1326,-0.0514,0.0812,1388.5941,0.112569,-450.101956,-450.093352,-450.092408,-450.135292,31.855,-1451.558211363,-1459.489925123,-1467.786849121,-1348.731449078 -gdb_30548,NC=NC1=COC(=N)O1,6.52764,0.84369,0.75903,6.8945,73.76,-0.1966,-0.0172,0.1794,1413.8939,0.101336,-470.025037,-470.017058,-470.016113,-470.057871,29.417,-1415.561785087,-1422.997139228,-1430.700439712,-1319.157577417 -gdb_30549,NC=[NH+]C1=COC(=O)[N-]1,4.88169,0.91456,0.77026,13.7973,86.09,-0.1544,-0.056,0.0984,1368.7978,0.100762,-470.015495,-470.006928,-470.005984,-470.04969,30.563,-1409.574094209,-1416.640473058,-1424.344401051,-1314.023926288 -gdb_30550,c1c(oc(=O)o1)N=CN,6.6292,0.84076,0.75785,8.1052,68.11,-0.2132,-0.0225,0.1906,1391.0347,0.089482,-489.934535,-489.926754,-489.925809,-489.96726,28.195,-1371.041904064,-1377.712952243,-1384.8232567221,-1281.306862046 -gdb_30551,NC=[NH+]C1=COC([O-])=C1,6.5568,0.7957,0.72688,14.1129,98.54,-0.133,-0.0621,0.0709,1468.7271,0.111447,-453.928728,-453.920178,-453.919233,-453.96192,32.179,-1503.73119215,-1511.6974189051,-1519.993715394,-1401.174258735 -gdb_30552,NC=[NH+]C1=COC([O-])=N1,6.53972,0.82005,0.74032,14.7151,88.23,-0.1542,-0.0718,0.0825,1428.3767,0.100842,-470.004996,-469.996758,-469.995814,-470.038083,30.327,-1402.985877218,-1410.258706528,-1417.962634521,-1306.740429325 -gdb_30553,NC=[NH+]C1=COC=C1[O-],3.38607,1.0806,0.82584,4.6826,75.32,-0.1962,-0.0056,0.1905,1309.7686,0.113348,-453.966627,-453.958398,-453.957454,-453.999701,30.854,-1527.513155741,-1535.680812885,-1543.977736883,-1424.882176264 -gdb_30554,CN=CNc1ccco1,3.99484,0.93141,0.88185,1.9028,79.36,-0.2181,0.0162,0.2343,1383.987,0.136066,-418.027835,-418.019132,-418.018188,-418.06258,31.158,-1702.254959462,-1711.9029103371,-1721.385826345,-1587.557609424 -gdb_30555,CN=CNc1cnco1,4.14999,0.93899,0.87428,3.2309,75.1,-0.2313,0.0007,0.2321,1358.985,0.124734,-434.087723,-434.079136,-434.078192,-434.12242,29.948,-1591.23104711,-1600.062608776,-1608.952528779,-1482.880950607 -gdb_30556,CN=CNc1ncco1,7.04574,0.75331,0.68342,1.1147,80.75,-0.2104,0.0001,0.2104,1600.6215,0.125117,-434.100874,-434.092478,-434.091534,-434.134642,29.948,-1599.483417969,-1608.434833854,-1617.324753857,-1490.550365605 -gdb_30557,CN=COc1ccc[nH]1,6.29404,0.76458,0.70241,1.834,81.37,-0.2006,0.0148,0.2154,1594.7669,0.13614,-418.031849,-418.023215,-418.022271,-418.065957,31.389,-1704.7737805881,-1714.465029584,-1723.947945592,-1589.676707317 -gdb_30558,CN=COc1ccco1,6.21893,0.79828,0.7302,2.4496,77.47,-0.2167,0.0072,0.2239,1531.9457,0.123544,-437.900142,-437.891739,-437.890794,-437.934367,29.943,-1634.3973912201,-1643.345042051,-1652.234334545,-1526.111300635 -gdb_30559,CN=COc1cnc[nH]1,4.80622,0.98616,0.82244,4.7013,76.87,-0.2075,-0.0049,0.2026,1352.7772,0.125576,-434.09514,-434.08707,-434.086126,-434.128364,29.333,-1595.8852813631,-1605.041265182,-1613.931185185,-1486.610864103 -gdb_30560,CN=COc1cnco1,6.50094,0.78922,0.72906,2.5716,72.88,-0.2386,-0.0057,0.2329,1512.6032,0.112193,-453.957821,-453.949582,-453.948638,-453.992116,28.638,-1521.9873114871,-1530.148693541,-1538.445617539,-1420.122520499 -gdb_30561,CN=COc1[nH]ccn1,6.82944,0.78664,0.70848,1.8213,77.17,-0.214,0.0103,0.2243,1553.5923,0.124917,-434.098404,-434.089937,-434.088993,-434.132667,30.059,-1597.933470739,-1606.840333485,-1615.730253488,-1489.31103533 -gdb_30562,CN=COc1ncco1,7.04933,0.79358,0.71644,1.7729,73.19,-0.234,-0.0052,0.2288,1524.2801,0.112415,-453.965949,-453.957738,-453.956793,-454.000124,28.61,-1527.087704639,-1535.266656945,-1543.562953434,-1425.147612571 -gdb_30563,CN=CNc1c[nH]cn1,4.87256,0.91893,0.77683,1.2849,81.58,-0.1877,0.0278,0.2155,1436.8273,0.138045,-414.229668,-414.221238,-414.220294,-414.263038,31.07,-1668.03187362,-1677.8505069431,-1687.333422951,-1552.111508541 -gdb_30564,CN=CNc1ccoc1,4.69972,0.91343,0.76842,2.8901,80.97,-0.1952,0.0176,0.2128,1449.8575,0.136626,-418.030223,-418.021732,-418.020788,-418.063707,31.23,-1703.753450954,-1713.534433737,-1723.017349745,-1588.264812067 -gdb_30565,CN=CNc1cocn1,4.86758,0.9287,0.78368,1.3941,76.64,-0.2061,0.0045,0.2106,1408.0821,0.125475,-434.097773,-434.089564,-434.08862,-434.131038,29.756,-1597.53751256,-1606.606272628,-1615.496192631,-1488.288823169 -gdb_30566,CN=COc1cc[nH]c1,6.13276,0.76113,0.6984,4.3875,80.75,-0.2088,0.0257,0.2345,1598.9611,0.136186,-418.029262,-418.020638,-418.019694,-418.06337,31.41,-1703.1504148051,-1712.847938891,-1722.330854899,-1588.053341534 -gdb_30567,CN=COc1c[nH]cn1,6.74507,0.77975,0.70198,4.4493,77.85,-0.2101,0.0182,0.2283,1560.8597,0.124954,-434.095227,-434.086753,-434.085808,-434.130463,29.996,-1595.9398746461,-1604.842344829,-1613.731637323,-1487.928005494 -gdb_30568,CN=COc1ccoc1,6.33672,0.76078,0.69439,1.9946,76.43,-0.2257,0.0048,0.2305,1581.4352,0.12371,-437.894947,-437.886621,-437.885677,-437.928839,29.885,-1631.137481965,-1640.133450989,-1649.023370992,-1522.642430883 -gdb_30569,CN=COc1cocn1,6.93271,0.77458,0.69975,2.0708,73.47,-0.2297,-0.0099,0.2198,1544.0868,0.112353,-453.961194,-453.95292,-453.951976,-453.996718,28.664,-1524.103899344,-1532.243318583,-1540.540242581,-1423.010316917 -gdb_30570,CCC#Cc1ccc[nH]1,6.4059,0.66312,0.60542,1.7207,96.27,-0.1903,0.0096,0.1999,1839.9516,0.148797,-364.836374,-364.827415,-364.82647,-364.87162,32.523,-1867.39148292,-1877.7685992531,-1887.843883757,-1746.8871645961 -gdb_30571,CCC#Cc1ccco1,6.56331,0.66928,0.61195,0.7373,92.45,-0.2049,-0.0107,0.1942,1808.626,0.1361,-384.702487,-384.693779,-384.692835,-384.737599,31.146,-1795.6471239321,-1805.2931922801,-1814.776108288,-1681.7962835351 -gdb_30572,CCC#Cc1cnc[nH]1,6.6291,0.66074,0.60535,3.726,90.91,-0.2075,-0.0021,0.2054,1814.6499,0.13749,-380.894799,-380.88605,-380.885106,-380.93,31.124,-1755.449524901,-1765.0692378711,-1774.552153879,-1641.2943426391 -gdb_30573,CCC#Cc1cnco1,6.8085,0.66635,0.61154,2.4608,87.26,-0.2232,-0.024,0.1992,1784.423,0.124834,-400.762398,-400.753877,-400.752933,-400.79746,29.835,-1684.6376442871,-1693.5118765651,-1702.401796568,-1577.1328024071 -gdb_30574,CCC#Cc1[nH]ccn1,6.57457,0.67607,0.61771,3.5152,91.33,-0.2082,-0.005,0.2033,1793.1812,0.137353,-380.893101,-380.884379,-380.883435,-380.928118,31.171,-1754.384014619,-1764.0206703321,-1773.50358634,-1640.113370701 -gdb_30575,CCC#Cc1ncco1,6.73286,0.6825,0.62447,1.4217,87.37,-0.2262,-0.0272,0.199,1762.0146,0.124674,-400.760173,-400.751667,-400.750723,-400.795072,29.897,-1683.241436762,-1692.1250816751,-1701.015001678,-1575.6343109151 -gdb_30576,c1cc([nH]c1)C#CCO,6.69717,0.63916,0.60749,2.0677,90.29,-0.198,-0.0039,0.1941,1789.4825,0.125107,-400.751525,-400.742798,-400.741854,-400.786272,31.225,-1677.8147389301,-1686.559704354,-1695.449624357,-1570.112231715 -gdb_30577,c1cc(oc1)C#CCO,6.87153,0.64479,0.6145,1.3715,86.08,-0.2132,-0.0223,0.1909,1758.1931,0.112354,-420.616942,-420.608438,-420.607494,-420.651666,29.88,-1605.6336336781,-1613.629980865,-1621.926904863,-1504.6542578891 -gdb_30578,c1c([nH]cn1)C#CCO,6.99859,0.63592,0.60668,3.9188,84.5,-0.2157,-0.0151,0.2006,1765.1104,0.113768,-416.809503,-416.800968,-416.800024,-416.844286,29.842,-1565.5922843881,-1573.568551287,-1581.865475285,-1464.2897414641 -gdb_30579,c1c(ocn1)C#CCO,7.17517,0.64146,0.61392,2.8774,80.5,-0.2324,-0.0352,0.1972,1733.9903,0.101069,-436.676376,-436.668047,-436.667103,-436.711073,28.578,-1494.3248322401,-1501.541813249,-1509.245741242,-1399.705887675 -gdb_30580,c1cnc([nH]1)C#CCO,6.86743,0.65473,0.61778,3.3906,84.68,-0.215,-0.0169,0.1982,1741.1155,0.113607,-416.807332,-416.798792,-416.797848,-416.84228,29.892,-1564.229962349,-1572.2030917031,-1580.500015701,-1463.03095841 -gdb_30581,c1coc(n1)C#CCO,7.04521,0.65833,0.62695,1.8611,80.48,-0.2344,-0.0386,0.1958,1710.5639,0.100867,-436.673385,-436.665028,-436.664084,-436.708399,28.656,-1492.447952821,-1499.647363578,-1507.351291571,-1398.0279286091 -gdb_30582,CCC#Cc1cc[nH]c1,6.35759,0.65302,0.59656,2.0812,93.31,-0.1945,0.0245,0.219,1858.8725,0.148754,-364.834106,-364.82513,-364.824186,-364.869345,32.662,-1865.9682925081,-1876.3347411881,-1886.410653201,-1745.4595816211 -gdb_30583,CCC#Cc1c[nH]cn1,6.55656,0.66343,0.60699,3.4902,89.06,-0.2054,0.0138,0.2191,1814.7629,0.137285,-380.891836,-380.883084,-380.882139,-380.927043,31.279,-1753.5902157341,-1763.2080461771,-1772.690334676,-1639.4387985261 -gdb_30584,CCC#Cc1ccoc1,6.49477,0.6502,0.59538,0.7789,88.2,-0.213,0.0009,0.2139,1840.1247,0.136198,-384.700307,-384.691594,-384.69065,-384.735336,31.231,-1794.2791543121,-1803.9220851151,-1813.405001123,-1680.3762306681 -gdb_30585,CCC#Cc1cocn1,6.70248,0.66001,0.60534,1.5911,84.07,-0.2248,-0.0114,0.2134,1797.3003,0.124733,-400.759608,-400.751081,-400.750137,-400.794622,29.96,-1682.8868941771,-1691.7573614011,-1700.647281404,-1575.3519318651 -gdb_30586,c1c[nH]cc1C#CCO,6.7487,0.62596,0.59665,2.2408,86.94,-0.2025,0.011,0.2135,1813.2734,0.12506,-400.749243,-400.740468,-400.739524,-400.784276,31.365,-1676.382763392,-1685.0976083841,-1693.987528387,-1568.8597237511 -gdb_30587,c1c(nc[nH]1)C#CCO,6.95669,0.63842,0.60636,3.217,82.41,-0.2134,0.0017,0.2151,1767.7699,0.11358,-416.806524,-416.797966,-416.797022,-416.841471,29.994,-1563.7229350771,-1571.684769269,-1579.981693267,-1462.523303629 -gdb_30588,c1cocc1C#CCO,6.90652,0.62341,0.59574,1.557,81.47,-0.2212,-0.0099,0.2113,1793.399,0.112446,-420.614777,-420.606228,-420.605284,-420.649951,29.969,-1604.2750766931,-1612.243185975,-1620.540109973,-1503.5780799541 -gdb_30589,c1c(nco1)C#CCO,7.16989,0.64654,0.59527,0.9023,76.77,-0.2278,-0.0144,0.2134,1748.5314,0.100963,-436.673461,-436.665067,-436.664122,-436.709164,28.714,-1492.495643505,-1499.6718364291,-1507.375136913,-1398.5079729941 -gdb_30590,CCC(=O)c1ccc[nH]1,4.51494,0.98995,0.82008,1.8135,83.5,-0.2225,-0.0347,0.1878,1389.9911,0.148605,-402.022885,-402.014227,-402.013283,-402.057195,31.648,-1847.752961256,-1858.318330289,-1868.394242302,-1726.405270836 -gdb_30591,CCC(=O)c1ccco1,4.37513,1.02586,0.83952,2.9896,79.13,-0.2397,-0.0485,0.1912,1349.3331,0.135545,-421.884208,-421.875665,-421.874721,-421.918387,30.668,-1773.0028341581,-1782.7518139821,-1792.23472999,-1658.310504192 -gdb_30592,CCC(=O)c1cnc[nH]1,4.61735,0.98669,0.82114,0.4301,77.87,-0.2439,-0.0467,0.1972,1367.0222,0.137234,-418.079423,-418.070929,-418.069984,-418.113696,30.346,-1734.6268937541,-1744.40599401,-1753.888282509,-1619.633359468 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-gdb_30641,CC(CO)C1=CC=CN1,3.66581,0.9575,0.84363,1.9225,82.01,-0.1963,0.0466,0.2429,1406.3198,0.17157,-403.183641,-403.174253,-403.173309,-403.218608,34.771,-1948.2861781461,-1960.1705710971,-1971.43247512,-1813.979799367 -gdb_30642,CC(CO)C1=CC=CO1,3.80798,0.93027,0.91383,1.1735,78.26,-0.2148,0.0214,0.2362,1360.5982,0.159069,-423.054173,-423.04504,-423.044096,-423.088636,33.38,-1879.3147814291,-1890.470636431,-1901.139544449,-1751.429702247 -gdb_30643,CC(CO)C1=CN=CN1,2.68428,1.32188,0.92491,4.7424,77.49,-0.2088,0.0412,0.2501,1255.0825,0.16102,-419.247563,-419.23877,-419.237826,-419.28122,32.849,-1839.7936371001,-1851.162217653,-1861.831125671,-1711.0425954981 -gdb_30644,CC(CO)C1=CN=CO1,3.90778,0.92994,0.90859,2.221,73.84,-0.2377,0.005,0.2427,1338.5108,0.147786,-439.114747,-439.105778,-439.104833,-439.149186,32.067,-1768.7213402511,-1779.090926476,-1789.16621098,-1647.19857482 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-gdb_30697,COC(C)C1=COC=N1,3.80435,1.04368,0.86962,0.9639,73.76,-0.2385,0.0069,0.2454,1333.4338,0.147196,-439.106562,-439.097639,-439.096695,-439.14105,31.747,-1763.5851790861,-1773.983630725,-1784.059542738,-1642.093161596 -gdb_30698,OCC(O)C1=CNC=C1,4.05146,0.92222,0.84287,4.1705,74.46,-0.21,0.0381,0.2481,1373.7294,0.148697,-439.111765,-439.102928,-439.101984,-439.145889,33.072,-1766.8501084131,-1777.302525826,-1787.378437839,-1645.1296776471 -gdb_30699,OCC(O)C1=CNC=N1,4.16971,0.95628,0.87968,5.7289,70.38,-0.2297,0.0162,0.2459,1314.4595,0.137871,-455.175452,-455.167094,-455.16615,-455.209262,31.101,-1658.2101027521,-1668.073916723,-1677.556832731,-1542.670008127 -gdb_30700,OCC(O)C1=COC=C1,4.16043,0.95869,0.80373,1.8252,69.81,-0.2324,0.0086,0.2411,1359.0515,0.136406,-458.976906,-458.968522,-458.967578,-459.010595,31.294,-1694.4958106771,-1704.343936923,-1713.826852931,-1579.239977629 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-gdb_30705,CCC(C)N1C=CN=C1,3.69231,0.94672,0.91249,4.2024,83.89,-0.217,0.0375,0.2545,1404.4735,0.183714,-383.315968,-383.306697,-383.305752,-383.351104,34.114,-2019.051623094,-2031.8979873421,-2043.752259861,-1878.1137292031 -gdb_30706,CC1=C(C[NH3+])OC=C1[O-],2.57511,0.88057,0.66113,6.4586,92.18,-0.181,-0.1039,0.0772,1674.1444,0.140854,-439.061058,-439.04905,-439.048106,-439.10279,38.886,-1735.0310095501,-1743.4935959241,-1753.569507937,-1618.084667256 -gdb_30707,Cc1c(c[nH]c1CO)N,3.08052,1.17178,0.87256,2.169,81.06,-0.1704,0.0463,0.2168,1320.949,0.159407,-419.235364,-419.225466,-419.224522,-419.270118,36.095,-1832.138654809,-1842.813837917,-1853.482745935,-1704.0759905801 -gdb_30708,Cc1c(c[nH]c1CO)O,3.08714,1.17355,0.87207,2.8451,76.75,-0.1789,0.0413,0.2203,1297.0261,0.146696,-439.113231,-439.103413,-439.102469,-439.148121,35.224,-1767.770036607,-1777.606867691,-1787.682779704,-1646.5302777351 -gdb_30709,Cc1c(coc1CO)N,2.87425,1.26075,0.91934,2.396,76.28,-0.1929,0.0201,0.2131,1256.6443,0.147341,-439.106714,-439.097241,-439.096296,-439.141095,34.585,-1763.6805604541,-1773.733882143,-1783.809166647,-1642.1213995011 -gdb_30710,Cc1c[nH]c(c1C)CO,3.05157,1.16092,0.86801,1.9292,84.53,-0.188,0.0448,0.2328,1357.5837,0.170358,-403.191839,-403.181847,-403.180903,-403.226855,36.144,-1953.4304969281,-1964.9358744431,-1976.197778466,-1819.15486609 -gdb_30711,Cc1c[nH]c(c1N)CO,3.0382,1.16372,0.88997,1.1373,81.14,-0.1782,0.0394,0.2176,1320.2732,0.159531,-419.238093,-419.228145,-419.227201,-419.273364,36.048,-1833.85112687,-1844.494934528,-1855.163842546,-1706.1128847941 -gdb_30712,Cc1c[nH]c(c1O)CO,3.10467,1.16148,0.8871,2.1514,77.02,-0.1875,0.0378,0.2253,1304.6986,0.146938,-439.116724,-439.106912,-439.105968,-439.151744,35.155,-1769.961925544,-1779.8025216821,-1789.878433695,-1648.803742842 -gdb_30713,CC1=COC(C[NH3+])=C1[O-],2.40118,1.06831,0.74565,1.7933,81.09,-0.2352,-0.0699,0.1653,1523.1987,0.14366,-439.113581,-439.102627,-439.101683,-439.150316,37.701,-1767.9896647571,-1777.113645617,-1787.18955763,-1647.90765999 -gdb_30714,Cc1coc(c1C)CO,2.85411,1.24348,0.91259,1.5291,79.54,-0.2111,0.0174,0.2285,1294.6505,0.158215,-423.062583,-423.05295,-423.052005,-423.097278,34.694,-1884.5921321191,-1895.434232621,-1906.10251313,-1756.852635025 -gdb_30715,Cc1coc(c1N)CO,2.92382,1.27224,0.92699,2.0253,76.48,-0.1888,0.0229,0.2117,1256.0047,0.147773,-439.109345,-439.100084,-439.09914,-439.143339,34.144,-1765.3315366331,-1775.51789023,-1785.593802243,-1643.5295296971 -gdb_30716,Cc1coc(c1O)CO,2.95893,1.29124,0.92679,3.1675,71.76,-0.2073,0.0211,0.2284,1235.3375,0.13464,-458.98238,-458.973,-458.972056,-459.01698,33.507,-1697.9307949431,-1707.153922225,-1716.636838233,-1583.2466225941 -gdb_30717,CCc1c(c(c[nH]1)C)C,2.8299,1.17525,0.89949,1.5535,91.29,-0.1862,0.0535,0.2398,1392.5811,0.193586,-367.271429,-367.261043,-367.260099,-367.307201,37.705,-2139.7071710871,-2152.7430430531,-2165.190939086,-1992.7909989531 -gdb_30718,CCc1c(c(co1)C)C,2.90527,1.18091,0.90155,0.8242,87.02,-0.2023,0.0316,0.2339,1374.5219,0.181326,-387.143503,-387.133493,-387.132548,-387.178761,36.173,-2071.7033932481,-2084.0866558541,-2095.940928373,-1931.2022456211 -gdb_30719,CCc1c(c(c[nH]1)N)C,2.84447,1.19013,0.90663,1.6655,87.81,-0.1685,0.0558,0.2242,1354.2148,0.182564,-383.315,-383.304645,-383.3037,-383.350684,37.733,-2018.4441943821,-2030.6103388741,-2042.464611393,-1877.8501754231 -gdb_30720,CCc1c(c(co1)N)C,2.93081,1.19486,0.90749,1.5329,83.61,-0.1855,0.0358,0.2213,1336.7912,0.170523,-403.187449,-403.177606,-403.176662,-403.222428,36.006,-1950.6757324181,-1962.2746087741,-1973.536512797,-1816.3768837471 -gdb_30721,CCc1c(c(c[nH]1)O)C,2.84722,1.19254,0.90754,1.9186,83.43,-0.1781,0.0506,0.2287,1329.4617,0.169952,-403.192963,-403.182753,-403.181809,-403.228549,36.809,-1954.1358170441,-1965.5043975971,-1976.76630162,-1820.2178663361 -gdb_30722,CCc1c(c(c[nH]1)C)N,2.88909,1.18526,0.90949,1.7607,88.11,-0.1683,0.0567,0.225,1360.7597,0.182568,-383.315244,-383.304922,-383.303978,-383.350677,37.638,-2018.597306578,-2030.784158867,-2042.639058895,-1877.8457828601 -gdb_30723,CCc1c(c(co1)C)N,2.96757,1.186,0.91185,1.5709,83.95,-0.1845,0.0352,0.2198,1343.7396,0.170517,-403.187309,-403.177467,-403.176523,-403.222276,35.9,-1950.5878811581,-1962.187385023,-1973.449289046,-1816.2815023791 -gdb_30724,CCc1c(c(c[nH]1)N)N,2.96745,1.18071,0.89963,1.8172,84.35,-0.1653,0.0541,0.2194,1336.6074,0.171871,-399.358957,-399.348779,-399.347834,-399.394478,37.305,-1897.423436151,-1908.811469483,-1920.072745997,-1763.104507192 -gdb_30725,CCc1c(c(co1)N)N,3.05818,1.1909,0.90571,1.2336,80.36,-0.1825,0.0398,0.2223,1313.6086,0.159903,-419.231818,-419.222188,-419.221244,-419.266461,35.504,-1829.913507895,-1840.7568634151,-1851.4257714331,-1701.781190167 -gdb_30726,CCc1c(c(c[nH]1)O)N,2.94378,1.18988,0.90745,3.2776,79.67,-0.1769,0.0444,0.2213,1306.8807,0.159946,-419.238888,-419.229273,-419.228328,-419.273497,35.714,-1834.349996525,-1845.20276468,-1855.871045189,-1706.1963434911 -gdb_30727,CCc1c(c(c[nH]1)C)O,2.96409,1.17653,0.9049,1.4731,84.21,-0.177,0.0523,0.2293,1348.8912,0.169968,-403.193969,-403.183725,-403.182781,-403.229524,36.798,-1954.767091098,-1966.114336345,-1977.376240368,-1820.8296876111 -gdb_30728,CCc1c(c(co1)C)O,3.03409,1.18283,0.9089,1.8383,80.17,-0.1933,0.0294,0.2227,1328.9704,0.157665,-423.064694,-423.054806,-423.053862,-423.099974,35.165,-1885.916803618,-1896.598889325,-1907.267797343,-1758.544399289 -gdb_30729,CCc1c(c(c[nH]1)N)O,3.00884,1.18035,0.9095,2.8311,80.22,-0.1753,0.0465,0.2218,1315.5426,0.159861,-419.238792,-419.229081,-419.228136,-419.273668,35.732,-1834.2897556611,-1845.082282952,-1855.7505634611,-1706.30364753 -gdb_30730,CCc1c(c(c[nH]1)O)O,2.99428,1.18751,0.90715,2.5187,75.9,-0.1824,0.0456,0.228,1290.5873,0.146832,-439.114419,-439.104749,-439.103805,-439.149135,35.358,-1768.5155172991,-1778.4452197151,-1788.5211317281,-1647.166571861 -gdb_30731,Cc1c[nH]c(c1C)NC,2.87133,1.22058,0.92092,1.0984,87.56,-0.1805,0.0575,0.238,1341.3754,0.182341,-383.30896,-383.298676,-383.297732,-383.344402,37.116,-2014.654040022,-2026.8647376531,-2038.719637681,-1873.908163885 -gdb_30732,Cc1coc(c1C)NC,3.05963,1.20799,0.89715,1.4247,84.76,-0.1728,0.0455,0.2182,1342.976,0.16991,-403.182088,-403.172017,-403.171073,-403.217462,35.908,-1947.3116566691,-1958.767460973,-1970.029364996,-1813.260674053 -gdb_30733,Cc1c(c[nH]c1NC)N,2.89232,1.23465,0.92637,1.3956,84.08,-0.1665,0.0594,0.2259,1304.6499,0.171436,-399.352458,-399.342286,-399.341342,-399.387555,37.067,-1893.34525516,-1904.7370535461,-1915.998957569,-1758.7602623851 -gdb_30734,Cc1c(coc1NC)N,3.09854,1.22166,0.90135,1.0631,81.24,-0.1641,0.0529,0.2171,1306.1088,0.159167,-419.226451,-419.216586,-419.215642,-419.261274,35.762,-1826.545667092,-1837.2415579971,-1847.910466015,-1698.5263009841 -gdb_30735,Cc1c(c[nH]c1NC)O,2.89772,1.23652,0.92718,2.0671,79.76,-0.1747,0.0537,0.2284,1280.5594,0.158738,-419.230301,-419.220217,-419.219273,-419.265446,36.212,-1828.961576742,-1839.520043176,-1850.188951194,-1701.144268532 -gdb_30736,Cc1c(coc1NC)O,3.15273,1.22217,0.89187,2.7652,76.92,-0.1693,0.0483,0.2176,1287.3951,0.146334,-439.102842,-439.093003,-439.092059,-439.13797,35.016,-1761.2508456061,-1771.0744990011,-1781.150411014,-1640.160433876 -gdb_30737,Cc1coc(c1N)NC,3.0759,1.21534,0.9212,0.9798,80.67,-0.1849,0.034,0.2189,1304.7112,0.159446,-419.22752,-419.217889,-419.216945,-419.261953,35.169,-1827.216474213,-1838.0592022241,-1848.728110242,-1698.952379595 -gdb_30738,CNc1c(c(co1)N)N,3.15938,1.22817,0.9077,1.6598,77.63,-0.1627,0.054,0.2168,1278.1054,0.148622,-435.270932,-435.26135,-435.260406,-435.305121,35.218,-1705.853723577,-1715.838019276,-1725.913931289,-1583.81389073 -gdb_30739,Cc1c[nH]c(c1O)NC,2.94957,1.24989,0.93815,0.7866,80.13,-0.178,0.0555,0.2334,1284.5837,0.158694,-419.230686,-419.2205,-419.219555,-419.26641,36.139,-1829.203167707,-1839.697628223,-1850.365908732,-1701.749187208 -gdb_30740,Cc1coc(c1O)NC,3.15606,1.21475,0.91005,0.8955,77.44,-0.1732,0.041,0.2142,1293.0682,0.146427,-439.101746,-439.091957,-439.091013,-439.136754,34.725,-1760.563095742,-1770.418124587,-1780.4940366,-1639.397382932 -gdb_30741,CNc1c(c(c[nH]1)N)O,2.96609,1.26397,0.94432,2.1235,76.18,-0.1775,0.0492,0.2268,1249.4261,0.148742,-435.275504,-435.265956,-435.265011,-435.310124,34.996,-1708.7226947251,-1718.72832573,-1728.803610234,-1586.953318257 -gdb_30742,CNc1c(c(c[nH]1)O)O,3.05491,1.22747,0.92496,2.0482,72.6,-0.171,0.05,0.221,1244.4708,0.135727,-455.150437,-455.140873,-455.139929,-455.185029,34.762,-1642.5129651171,-1651.620003234,-1661.102919242,-1527.46358253 -gdb_30743,Cc1c[nH]c(c1C)OC,2.89784,1.25623,0.93775,1.81,83.54,-0.1865,0.0573,0.2438,1302.1837,0.169569,-403.183317,-403.17316,-403.172216,-403.218536,36.245,-1948.0828652301,-1959.48470376,-1970.746607783,-1813.9346187191 -gdb_30744,Cc1coc(c1C)OC,3.07042,1.24245,0.91921,0.9372,80.08,-0.1923,0.0376,0.2299,1301.2131,0.157401,-423.057268,-423.04742,-423.046475,-423.092583,34.7,-1881.2569217841,-1891.9641078511,-1902.63238836,-1753.9064802701 -gdb_30745,Cc1c(c[nH]c1OC)N,2.9199,1.27071,0.94394,1.1715,80.11,-0.1697,0.0596,0.2293,1265.8452,0.158559,-419.226982,-419.216865,-419.215921,-419.262014,36.265,-1826.8788743711,-1837.4166330081,-1848.085541026,-1698.9906576441 -gdb_30746,Cc1c(coc1OC)N,3.13135,1.25558,0.91872,0.5737,76.71,-0.1778,0.0473,0.2251,1267.3324,0.146565,-439.101752,-439.092028,-439.091084,-439.137038,34.632,-1760.566860796,-1770.4626777261,-1780.538589739,-1639.5755954881 -gdb_30747,Cc1c(c[nH]c1OC)O,2.93084,1.27078,0.94324,1.9672,75.8,-0.1791,0.0546,0.2337,1242.9369,0.145917,-439.104714,-439.094727,-439.093783,-439.139734,35.363,-1762.4255424541,-1772.156324517,-1782.23223653,-1641.2673597521 -gdb_30748,Cc1c[nH]c(c1N)OC,2.96639,1.26601,0.94781,1.1312,80.17,-0.1685,0.0584,0.2269,1271.297,0.158692,-419.226546,-419.216451,-419.215507,-419.261676,36.107,-1826.605280447,-1837.1568442821,-1847.8257523,-1698.778559602 -gdb_30749,Cc1coc(c1N)OC,3.09911,1.25239,0.93922,0.573,76.54,-0.1813,0.0373,0.2186,1264.3937,0.146763,-439.099903,-439.090307,-439.089363,-439.134491,34.315,-1759.406596655,-1769.382734737,-1779.45864675,-1637.9773300651 -gdb_30750,COc1c(c(c[nH]1)N)N,3.00872,1.27125,0.94941,1.4071,76.77,-0.1691,0.0581,0.2272,1239.617,0.147956,-435.270405,-435.260473,-435.259528,-435.305432,35.754,-1705.523026334,-1715.287693883,-1725.362978387,-1584.0090460291 -gdb_30751,COc1c(c(co1)N)N,3.15242,1.2653,0.94088,1.3221,73,-0.1779,0.0447,0.2226,1229.3748,0.136111,-455.144887,-455.13548,-455.134536,-455.179337,33.987,-1639.030290167,-1648.235847197,-1657.7187632051,-1523.891801302 -gdb_30752,COc1c(c(c[nH]1)O)N,2.94497,1.30943,0.95385,3.2217,72.01,-0.1764,0.0534,0.2298,1205.5295,0.135894,-455.149381,-455.139938,-455.138993,-455.184013,34.284,-1641.8503156131,-1651.033282319,-1660.5155708181,-1526.826033386 -gdb_30753,Cc1c[nH]c(c1O)OC,3.02732,1.25631,0.94604,2.635,76.34,-0.1794,0.0524,0.2318,1257.9294,0.146109,-439.103817,-439.093912,-439.092968,-439.138862,35.193,-1761.8626668811,-1771.644904682,-1781.720816695,-1640.7201719041 -gdb_30754,Cc1coc(c1O)OC,3.15803,1.24885,0.93879,1.3843,72.68,-0.1901,0.0326,0.2227,1247.8106,0.134261,-458.976712,-458.967352,-458.966408,-459.011082,33.355,-1694.3740739311,-1703.6097513931,-1713.0926674011,-1579.545574512 -gdb_30755,COc1c(c(c[nH]1)N)O,3.04952,1.27156,0.9514,1.9141,72.9,-0.1712,0.0501,0.2213,1221.6426,0.135206,-455.14646,-455.13669,-455.135746,-455.181175,35.121,-1640.0173618241,-1648.995133087,-1658.478049095,-1525.045162844 -gdb_30756,COc1c(c(c[nH]1)O)O,2.97007,1.33287,0.95809,2.0868,68.17,-0.178,0.0499,0.2279,1180.653,0.122969,-475.024824,-475.015412,-475.014468,-475.059009,33.912,-1575.9606155951,-1584.274482336,-1593.164402339,-1467.393400978 -gdb_30757,c1c(c(c([nH]1)CO)N)O,3.09898,1.17622,0.88776,2.0593,72.74,-0.1867,0.0378,0.2245,1264.1492,0.136182,-455.159084,-455.149449,-455.148504,-455.193587,34.911,-1647.93903544,-1657.001520418,-1666.483808917,-1532.833804552 -gdb_30758,c1c(c(c([nH]1)CO)N)N,3.08305,1.16987,0.89248,1.4766,77.53,-0.1761,0.0396,0.2157,1286.3223,0.14885,-435.282002,-435.272223,-435.271279,-435.317157,35.634,-1712.800248207,-1722.660924633,-1732.736836646,-1591.366589054 -gdb_30759,c1c(c(c([nH]1)CO)O)N,3.16082,1.16465,0.89301,3.2111,73.05,-0.1863,0.0333,0.2197,1269.7773,0.136902,-455.161745,-455.152498,-455.151553,-455.196004,34.029,-1649.608836889,-1658.914795359,-1668.397083858,-1534.350493805 -gdb_30760,c1c(c(c(o1)CO)N)N,2.93178,1.2959,0.93384,1.8356,72.95,-0.1883,0.0266,0.2149,1217.6185,0.13722,-455.153706,-455.144707,-455.143763,-455.187299,33.683,-1644.564292038,-1654.02587274,-1663.508788748,-1528.88802796 -gdb_30761,NC1=C(C[NH3+])OC=C1[O-],2.78607,1.43739,1.00112,12.2366,81.04,-0.1177,-0.0045,0.1132,1149.9399,0.135665,-455.08104,-455.07277,-455.071825,-455.113925,31.509,-1598.965723044,-1608.884757807,-1618.367046306,-1482.845182594 -gdb_30762,NC1=COC(C[NH3+])=C1[O-],2.17766,1.0337,0.70415,2.4297,77.32,-0.2132,-0.0767,0.1365,1571.8642,0.131821,-455.153188,-455.141821,-455.140877,-455.192255,38.314,-1644.2392423761,-1652.214881766,-1661.697797774,-1531.997962564 -gdb_30763,[NH3+]CC1=C([O-])C(O)=CO1,3.0863,0.91597,0.70897,3.071,73.39,-0.2227,-0.0758,0.1469,1541.8581,0.119958,-475.032634,-475.021839,-475.020895,-475.069974,36.56,-1580.861460885,-1588.307482679,-1597.1974026821,-1474.274037163 -gdb_30764,c1c(c(c([nH]1)CO)O)O,3.14947,1.17546,0.89372,2.8769,69.1,-0.1897,0.0356,0.2253,1243.0801,0.123349,-475.037615,-475.028017,-475.027073,-475.07255,34.216,-1583.9870832141,-1592.184233281,-1601.074153284,-1475.890500347 -gdb_30765,CCc1ccn(c1C)C,2.87852,1.19739,0.91732,1.9923,91.21,-0.1874,0.0512,0.2386,1368.2313,0.193808,-367.262668,-367.25248,-367.251535,-367.298323,36.859,-2134.2095647381,-2147.3696834861,-2159.81695201,-1987.219974051 -gdb_30766,CCc1c(n(cn1)C)C,2.98546,1.20123,0.92085,3.7505,86.96,-0.2033,0.0396,0.2429,1347.6095,0.182676,-383.326823,-383.316868,-383.315923,-383.362218,35.515,-2025.863233289,-2038.2803813811,-2050.1346539,-1885.087864229 -gdb_30767,CCc1ccn(c1N)C,2.95829,1.1977,0.92087,1.4616,87.7,-0.1835,0.0531,0.2366,1343.7981,0.18291,-383.308845,-383.298727,-383.297783,-383.344433,36.593,-2014.581876487,-2026.896740612,-2038.75164064,-1873.927616664 -gdb_30768,CCc1ccn(c1O)C,3.02791,1.19708,0.92297,0.9782,83.54,-0.1749,0.0554,0.2302,1324.9586,0.170028,-403.187006,-403.176899,-403.175955,-403.222974,35.988,-1950.397745931,-1961.830959911,-1973.092863934,-1816.7195036611 -gdb_30769,CCc1c(n(cn1)C)O,3.14311,1.20079,0.92722,2.8427,79.44,-0.191,0.0477,0.2387,1302.5887,0.159007,-419.249313,-419.239526,-419.238582,-419.284734,34.521,-1840.89177785,-1851.6366144571,-1862.3055224751,-1713.2476621241 -gdb_30770,Cc1c(ccn1C)CO,2.88117,1.26996,0.92935,1.4526,84.26,-0.1881,0.0439,0.232,1287.8068,0.170436,-403.182397,-403.172502,-403.171558,-403.217553,35.5,-1947.50555695,-1959.0718028381,-1970.333706861,-1813.317777372 -gdb_30771,Cn1ccc(c1N)CO,2.93192,1.30089,0.94689,1.8746,80.32,-0.1794,0.0468,0.2262,1245.9686,0.160466,-419.233723,-419.224385,-419.223441,-419.267726,34.672,-1831.10891254,-1842.135500688,-1852.804408706,-1702.574989052 -gdb_30772,Cn1ccc(c1O)CO,2.97713,1.34708,0.96058,1.4098,75.93,-0.1772,0.0529,0.2301,1210.7691,0.148236,-439.115203,-439.106179,-439.105235,-439.149228,33.248,-1769.0074843551,-1779.3425575851,-1789.418469598,-1647.224930198 -gdb_30773,Cc1c(ncn1C)CO,2.9201,1.28481,0.93824,4.1408,79.13,-0.2092,0.0297,0.239,1259.5962,0.159671,-419.248008,-419.238481,-419.237537,-419.282643,34.007,-1840.072878605,-1850.980867552,-1861.64977557,-1711.935540805 -gdb_30774,Cn1cnc(c1N)CO,2.99638,1.32307,0.95141,4.0347,75.78,-0.1869,0.0406,0.2275,1220.253,0.149169,-435.294569,-435.2854,-435.284456,-435.328516,33.434,-1720.68615381,-1730.929610726,-1741.005522739,-1598.494463785 -gdb_30775,Cn1cnc(c1O)CO,3.02661,1.36627,0.96993,2.4586,71.45,-0.1926,0.0438,0.2364,1184.3021,0.136952,-455.176029,-455.167168,-455.166224,-455.210126,31.955,-1658.572175445,-1668.120352389,-1677.603268397,-1543.212175903 -gdb_30776,Cc1c(ccn1C)NC,3.16518,1.1961,0.88385,1.5545,88.94,-0.1623,0.0524,0.2148,1359.9527,0.182473,-383.299051,-383.288921,-383.287976,-383.334333,36.524,-2008.436053341,-2020.7433873581,-2032.597659877,-1867.589775764 -gdb_30777,Cc1c(ncn1C)NC,3.22386,1.2189,0.90092,3.2008,84.78,-0.1686,0.0409,0.2095,1326.7577,0.171347,-399.366001,-399.356026,-399.355081,-399.401273,35.214,-1901.843609547,-1913.359027206,-1924.62030372,-1767.368430847 -gdb_30778,CNc1c(n(cn1)C)N,2.99587,1.3129,0.96377,2.6462,79.96,-0.177,0.0416,0.2187,1246.8033,0.160822,-415.410994,-415.40126,-415.400316,-415.446159,34.537,-1781.47295064,-1792.250417715,-1802.919325733,-1653.308002444 -gdb_30779,CNc1ccn(c1O)C,3.1209,1.23454,0.9403,0.2767,80.09,-0.174,0.06,0.234,1279.644,0.15957,-419.225607,-419.216009,-419.215064,-419.260443,34.695,-1826.0160494961,-1836.879485304,-1847.547765813,-1698.004841005 -gdb_30780,CNc1c(n(cn1)C)O,3.19542,1.25041,0.95481,1.9601,75.9,-0.191,0.0465,0.2374,1249.7664,0.148524,-435.289969,-435.280602,-435.279658,-435.324664,33.289,-1717.79961241,-1727.918822544,-1737.994734557,-1596.077299117 -gdb_30781,Cc1c(ccn1C)OC,3.18755,1.22968,0.90247,1.4192,84.9,-0.1731,0.0503,0.2235,1319.7205,0.169981,-403.175677,-403.165713,-403.164769,-403.211008,35.388,-1943.2886964701,-1954.8116442371,-1966.07354826,-1809.2107309671 -gdb_30782,Cc1c(ncn1C)OC,3.25229,1.2532,0.92029,2.8556,80.65,-0.1831,0.0365,0.2196,1286.5385,0.158955,-419.244295,-419.234554,-419.23361,-419.279316,33.975,-1837.7429376881,-1848.5166397091,-1859.185547727,-1709.8478183621 -gdb_30783,Cn1ccc(c1N)OC,3.26298,1.2319,0.90867,0.359,80.91,-0.1727,0.0509,0.2237,1292.6799,0.15918,-419.220827,-419.210964,-419.21002,-419.256022,35.047,-1823.016556476,-1833.713702399,-1844.382610417,-1695.230623716 -gdb_30784,Cn1cnc(c1N)OC,3.3359,1.25397,0.92631,2.0007,76.49,-0.1837,0.0382,0.2219,1259.5802,0.14811,-435.288727,-435.279017,-435.278073,-435.32397,33.654,-1717.020246232,-1726.924220779,-1737.000132792,-1595.641807871 -gdb_30785,Cn1ccc(c1O)OC,3.18295,1.25628,0.94564,1.1002,76.28,-0.1727,0.0575,0.2302,1250.4323,0.146403,-439.097424,-439.087676,-439.086732,-439.132915,34.294,-1757.851001844,-1767.731758558,-1777.807670571,-1636.9883758811 -gdb_30786,Cn1cnc(c1O)OC,3.42949,1.25215,0.92795,1.8311,72.63,-0.1729,0.0434,0.2163,1239.8248,0.135201,-455.163848,-455.154171,-455.153227,-455.199538,33.139,-1650.928488316,-1659.9646179161,-1669.4475339241,-1536.568110611 -gdb_30787,CC1=C(C[NH3+])OC([O-])=C1,1.91467,1.19949,0.74375,3.2915,82.09,-0.245,-0.068,0.1771,1521.7564,0.143381,-439.135942,-439.124796,-439.123852,-439.173375,37.938,-1782.0213935061,-1791.0248926381,-1801.100804651,-1662.377390021 -gdb_30788,CC1=C(C[NH3+])OC([O-])=N1,3.52208,0.78119,0.65287,8.2243,77.95,-0.2569,-0.0773,0.1795,1689.3459,0.131119,-455.192725,-455.181287,-455.180343,-455.232402,37.163,-1669.0490657091,-1676.9801519601,-1686.463067968,-1557.190566387 -gdb_30789,Cc1cc([nH]c1CO)N,2.17706,1.3476,0.86934,1.7038,81.9,-0.1762,0.0426,0.2188,1337.5628,0.159776,-419.24103,-419.231284,-419.23034,-419.27574,35.754,-1835.6941208031,-1846.4646852791,-1857.1335932971,-1707.603846178 -gdb_30790,Cc1cc([nH]c1CO)O,2.19616,1.3462,0.87074,1.7853,77.09,-0.1812,0.0449,0.2261,1311.4684,0.14711,-439.119613,-439.110042,-439.109098,-439.154216,34.978,-1771.7747990451,-1781.7666248521,-1791.8425368651,-1650.3549450901 -gdb_30791,Cc1c([nH]c(n1)O)CO,2.27726,1.37618,0.88731,2.3834,72.93,-0.194,0.0391,0.2332,1274.8001,0.136116,-455.189318,-455.180171,-455.179226,-455.223444,33.289,-1666.9111425461,-1676.279851916,-1685.7621404151,-1551.569340765 -gdb_30792,Cc1cc(oc1CO)N,2.27771,1.34242,0.89484,2.5665,77.84,-0.1841,0.0308,0.2149,1301.2178,0.146957,-439.113657,-439.104024,-439.10308,-439.14853,34.772,-1768.0373554411,-1777.99027569,-1788.066187703,-1646.786928916 -gdb_30793,Cc1c(oc(n1)N)CO,2.34062,1.36073,0.90972,2.1364,73.06,-0.2041,0.0231,0.2272,1267.355,0.135945,-455.184059,-455.174814,-455.173869,-455.218353,33.411,-1663.6110727151,-1672.9182862031,-1682.4005747021,-1548.374692446 -gdb_30794,Cc1cc([nH]c1CO)C,2.1093,1.38181,0.86111,1.8972,85.83,-0.1835,0.0424,0.226,1373.6656,0.170229,-403.194078,-403.184011,-403.183066,-403.229459,36.127,-1954.8354895791,-1966.2938039191,-1977.555080433,-1820.7888995261 -gdb_30795,Cc1cc(oc1CO)C,2.84641,1.18197,0.87793,1.7334,81.17,-0.2056,0.0168,0.2224,1345.9621,0.15803,-423.066604,-423.056911,-423.055967,-423.10147,34.743,-1887.1153458081,-1897.9197957701,-1908.5887037881,-1759.4831527531 -gdb_30796,Cc1cc(c([nH]1)CO)N,2.1762,1.36383,0.86579,1.4717,82.84,-0.1673,0.043,0.2103,1343.8917,0.159272,-419.237806,-419.227847,-419.226903,-419.272987,36.02,-1833.671031787,-1844.3079368461,-1854.976844864,-1705.8763139011 -gdb_30797,Cc1cc(c(o1)CO)N,3.0294,1.18014,0.88736,2.112,77.97,-0.184,0.0218,0.2058,1309.0875,0.147625,-439.113188,-439.103907,-439.102963,-439.147282,34.184,-1767.74305372,-1777.9168571371,-1787.99276915,-1646.0037976841 -gdb_30798,CC1=CC([O-])=C(C[NH3+])O1,3.77194,0.84486,0.69575,2.7796,82.5,-0.2384,-0.0656,0.1728,1628.5305,0.143362,-439.11991,-439.109006,-439.108062,-439.156541,37.776,-1771.9611692181,-1781.1165255281,-1791.1924375411,-1651.8139035151 -gdb_30799,Cc1cc(c([nH]1)CO)O,2.26515,1.31583,0.87031,2.3424,77.87,-0.1827,0.0353,0.218,1324.1153,0.1469,-439.118923,-439.109122,-439.108177,-439.154131,35.127,-1771.3418178351,-1781.1893165721,-1791.2646010761,-1650.3016068251 -gdb_30800,Cc1cc(c(o1)CO)O,3.28134,1.17172,0.88888,1.6712,73.45,-0.1947,0.0185,0.2132,1282.7073,0.13553,-458.991828,-458.982989,-458.982045,-459.025485,32.555,-1703.8594999751,-1713.422109626,-1722.9050256341,-1588.583586639 -gdb_30801,Cc1c([nH]c(n1)C)CO,2.21216,1.37366,0.87671,3.5317,81.19,-0.2003,0.0326,0.2329,1339.4135,0.158849,-419.258944,-419.249062,-419.248118,-419.294387,34.883,-1846.935317029,-1857.6205402811,-1868.289448299,-1719.305006501 -gdb_30802,Cc1c(oc(n1)C)CO,2.97461,1.19567,0.8898,1.5724,76.49,-0.223,0.0065,0.2295,1311.4371,0.146677,-439.131816,-439.122338,-439.121393,-439.166593,33.523,-1779.4322913721,-1789.4824755161,-1799.55776002,-1658.121623983 -gdb_30803,Cc1[nH]c(c(n1)N)CO,2.29841,1.34892,0.88134,2.806,78.37,-0.1769,0.0319,0.2088,1311.4826,0.148025,-435.306387,-435.296626,-435.295681,-435.342036,34.637,-1728.102055172,-1737.9740267601,-1748.049311264,-1606.978385465 -gdb_30804,Cc1nc(c(o1)CO)N,3.08661,1.20473,0.90616,1.8039,73.55,-0.1933,0.0096,0.2029,1272.145,0.136163,-455.181358,-455.172204,-455.17126,-455.215602,33.042,-1661.916170906,-1671.2804877131,-1680.763403721,-1546.648415187 -gdb_30805,Cc1[nH]c(c(n1)O)CO,2.37505,1.31379,0.88668,1.9425,73.52,-0.1949,0.0226,0.2175,1290.4277,0.135986,-455.190252,-455.180845,-455.1799,-455.226164,33.364,-1667.497235952,-1676.702792982,-1686.185081481,-1553.276165245 -gdb_30806,Cc1nc(c(o1)CO)O,2.43001,1.32687,0.90981,1.865,69.68,-0.2152,-0.0008,0.2144,1257.7912,0.123467,-475.06006,-475.051,-475.050056,-475.094429,32.102,-1598.0715227191,-1606.606272628,-1615.496192631,-1489.619769758 -gdb_30807,CCc1c(cc([nH]1)C)C,2.31455,1.24903,0.86985,1.6847,92.59,-0.1816,0.0504,0.232,1430.7238,0.193518,-367.273431,-367.263003,-367.262059,-367.309363,37.666,-2140.9634441051,-2153.9729606931,-2166.420856726,-1994.1476734111 -gdb_30808,CCc1c(cc(o1)C)C,2.1711,1.35923,0.8902,0.3547,88.41,-0.197,0.0303,0.2273,1388.0827,0.181249,-387.14746,-387.137447,-387.136503,-387.182672,36.161,-2074.1864463611,-2086.5678264401,-2098.422726468,-1933.6564333201 -gdb_30809,CCc1c(cc([nH]1)N)C,2.32141,1.2621,0.8742,1.421,88.52,-0.1713,0.056,0.2273,1393.5484,0.182677,-383.317732,-383.30745,-383.306506,-383.353367,37.372,-2020.15854897,-2032.3705016191,-2044.225401647,-1879.5337820701 -gdb_30810,CCc1c(cc(o1)N)C,2.18356,1.37721,0.89571,1.3751,85.11,-0.1737,0.0451,0.2189,1349.9505,0.170385,-403.193565,-403.183722,-403.182778,-403.228353,36.054,-1954.5135774621,-1966.1124538181,-1977.374357841,-1820.0948745721 -gdb_30811,CCc1c(cc([nH]1)O)C,2.30909,1.27475,0.87433,0.7086,83.99,-0.1713,0.0627,0.234,1366.7181,0.170053,-403.196567,-403.186501,-403.185556,-403.23181,36.683,-1956.3973594801,-1967.8563013291,-1979.117577843,-1822.2641731851 -gdb_30812,CCc1c(nc(o1)C)C,2.23824,1.36946,0.90484,1.4619,83.87,-0.2154,0.0173,0.2327,1355.1744,0.169898,-403.213773,-403.203951,-403.203007,-403.248871,34.973,-1967.194279334,-1978.8063333791,-1990.068237402,-1832.9701042341 -gdb_30813,CCc1c(nc(o1)N)C,2.26589,1.38523,0.91204,1.6744,80.41,-0.1935,0.0368,0.2304,1315.9599,0.15933,-419.264849,-419.255368,-419.254424,-419.299248,34.706,-1850.6407576741,-1861.577612035,-1872.246520053,-1722.35532775 -gdb_30814,CCc1c(nc([nH]1)O)C,2.3766,1.29576,0.89088,2.0019,79.49,-0.1899,0.0536,0.2435,1331.1888,0.159368,-419.269199,-419.259685,-419.258741,-419.303779,34.851,-1853.3704218241,-1864.2865683881,-1874.955476406,-1725.1985710291 -gdb_30815,CCc1c(nc(o1)O)C,2.28463,1.38493,0.91397,0.8019,75.64,-0.2088,0.0316,0.2404,1292.06,0.147213,-439.142638,-439.133515,-439.132571,-439.176836,33.177,-1786.22319377,-1796.4961436091,-1806.572055622,-1664.54919867 -gdb_30816,CCc1c(cc([nH]1)C)N,2.3991,1.23698,0.87018,1.4584,89.02,-0.1677,0.0492,0.217,1404.9252,0.182439,-383.316818,-383.306337,-383.305393,-383.352944,37.573,-2019.585005744,-2031.672084102,-2043.52698413,-1879.268345763 -gdb_30817,CCc1c(cc(o1)C)N,2.19037,1.36948,0.89108,1.3291,85.09,-0.1788,0.0329,0.2117,1359.532,0.170322,-403.19092,-403.181021,-403.180077,-403.226002,35.996,-1952.853816157,-1964.417552009,-1975.679456032,-1818.619600913 -gdb_30818,CCc1c(cc([nH]1)N)N,2.40728,1.24676,0.8732,1.1337,84.91,-0.1619,0.0549,0.2168,1369.7847,0.171597,-399.361086,-399.35075,-399.349806,-399.396958,37.272,-1898.759402812,-1910.0482897221,-1921.310193745,-1764.660729512 -gdb_30819,CCc1c(cc(o1)N)N,2.2062,1.3854,0.89632,0.7391,81.66,-0.163,0.05,0.213,1321.9763,0.159466,-419.237447,-419.227725,-419.226781,-419.272089,35.887,-1833.445756056,-1844.2313807481,-1854.9002887661,-1705.3128108191 -gdb_30820,CCc1c(cc([nH]1)O)N,2.35202,1.27483,0.87506,1.0937,80.44,-0.157,0.0634,0.2204,1339.7694,0.158837,-419.239872,-419.229706,-419.228762,-419.275372,36.776,-1834.967465381,-1845.4744760771,-1856.1433840951,-1707.3729228661 -gdb_30821,CCc1c(nc(o1)C)N,2.30615,1.35693,0.90669,1.4468,80.76,-0.1886,0.0182,0.2068,1328.6675,0.158994,-419.260325,-419.250586,-419.249641,-419.295479,34.783,-1847.801906958,-1858.576863997,-1869.245144506,-1719.9902463291 -gdb_30822,CCc1c(nc(o1)N)N,2.32725,1.37554,0.91299,0.7342,77.11,-0.1743,0.0407,0.215,1289.9368,0.148474,-435.311615,-435.302237,-435.301293,-435.345948,34.522,-1731.382672224,-1741.494979759,-1751.570891772,-1609.4332006731 -gdb_30823,CCc1c(nc([nH]1)O)N,2.48494,1.27436,0.89212,1.6498,76,-0.1695,0.0541,0.2236,1305.9804,0.148408,-435.315698,-435.30618,-435.305236,-435.350284,34.758,-1733.944791471,-1743.969247746,-1754.045159759,-1612.1540796971 -gdb_30824,CCc1c(nc(o1)O)N,2.3431,1.3775,0.91505,1.5902,72.37,-0.1857,0.0365,0.2222,1265.8304,0.136333,-455.189109,-455.180086,-455.179142,-455.22322,33.018,-1666.779993165,-1676.2265136511,-1685.7094296591,-1551.4287787491 -gdb_30825,CCc1c(cc([nH]1)C)O,2.37646,1.25545,0.87355,1.6773,85.07,-0.1719,0.0486,0.2205,1380.6146,0.169909,-403.1959,-403.18567,-403.184726,-403.231499,36.759,-1955.9788109771,-1967.3348413501,-1978.596745373,-1822.069017886 -gdb_30826,CCc1c(cc(o1)C)O,2.24449,1.35456,0.8946,1.7314,81.1,-0.1877,0.0278,0.2155,1338.0548,0.157593,-423.068555,-423.058715,-423.057771,-423.103673,35.17,-1888.3396158671,-1899.051822006,-1909.720730024,-1760.86555508 -gdb_30827,CCc1c(cc([nH]1)N)O,2.38151,1.26667,0.87642,2.1067,80.98,-0.1662,0.0546,0.2208,1345.7794,0.159007,-419.24013,-419.229997,-419.229053,-419.275608,36.471,-1835.1293627031,-1845.6570811961,-1856.3259892141,-1707.52101499 -gdb_30828,CCc1c(cc(o1)N)O,2.26655,1.36672,0.89989,2.4617,77.6,-0.1693,0.0457,0.2151,1300.6028,0.146661,-439.115053,-439.105337,-439.104393,-439.149867,35.128,-1768.9133580051,-1778.8141950071,-1788.8901070201,-1647.625908449 -gdb_30829,CCc1c(cc([nH]1)O)O,2.39891,1.27063,0.87869,1.8421,76.41,-0.1649,0.0651,0.23,1317.1189,0.146267,-439.118701,-439.108722,-439.107778,-439.153797,35.885,-1771.2025108371,-1780.938312972,-1791.014224985,-1650.092018819 -gdb_30830,CCc1c(nc([nH]1)C)O,2.43763,1.27446,0.88912,2.769,80.75,-0.1835,0.0348,0.2183,1346.3535,0.159113,-419.267522,-419.257786,-419.256841,-419.302885,34.972,-1852.318089231,-1863.0949287971,-1873.7632093061,-1724.6375779831 -gdb_30831,CCc1c(nc(o1)C)O,2.32203,1.36362,0.91048,0.9182,76.81,-0.2016,0.0118,0.2134,1305.5599,0.146702,-439.140569,-439.131166,-439.130221,-439.175312,33.571,-1784.9248776491,-1795.022124968,-1805.0974094721,-1663.5928749541 -gdb_30832,CCc1c(nc([nH]1)N)O,2.46422,1.28736,0.89592,2.8698,76.85,-0.1712,0.0487,0.22,1306.8813,0.148438,-435.315852,-435.306384,-435.30544,-435.35025,34.78,-1734.0414278571,-1744.097259582,-1754.173171595,-1612.1327443911 -gdb_30833,CCc1c(nc(o1)N)O,2.34953,1.37933,0.91707,2.0697,73.12,-0.1844,0.0362,0.2206,1267.0811,0.136159,-455.191896,-455.182835,-455.18189,-455.225833,33.36,-1668.528860748,-1677.951535892,-1687.4338243911,-1553.0684597661 -gdb_30834,CCc1c(nc([nH]1)O)O,2.46759,1.29376,0.89597,1.5553,72.02,-0.1783,0.0553,0.2337,1282.1446,0.136122,-455.196953,-455.187803,-455.186859,-455.231092,33.619,-1671.7021737611,-1681.069000604,-1690.5519166121,-1556.3685295971 -gdb_30835,CCc1c(nc(o1)O)O,2.37034,1.37878,0.91916,1.1206,68.39,-0.1978,0.0313,0.229,1243.3292,0.123998,-475.068854,-475.060132,-475.059188,-475.102594,31.845,-1603.5898368651,-1612.336684816,-1621.2266048191,-1494.7433807431 -gdb_30836,Cc1cc([nH]c1NC)C,2.49748,1.24546,0.88668,1.1227,88.97,-0.1765,0.0543,0.2308,1387.2547,0.182258,-383.310875,-383.300553,-383.299609,-383.346453,37.099,-2015.855719757,-2028.042572046,-2039.897472074,-1875.195184844 -gdb_30837,Cc1cc(oc1NC)C,2.16743,1.43551,0.89578,1.1198,86.22,-0.1702,0.0418,0.212,1349.1889,0.16988,-403.185531,-403.175501,-403.174557,-403.220822,35.78,-1949.4721701561,-1960.9537023291,-1972.215606352,-1815.369104293 -gdb_30838,Cc1cc(oc1NC)N,2.31802,1.37812,0.91308,1.607,81.72,-0.1751,0.0436,0.2187,1307.7977,0.159032,-419.232455,-419.222733,-419.221788,-419.267033,35.505,-1830.3132311281,-1841.0988558201,-1851.767136329,-1702.1401253151 -gdb_30839,Cc1cc([nH]c1NC)O,2.56162,1.24878,0.89153,0.23,80.21,-0.1685,0.0645,0.233,1323.6747,0.158728,-419.233652,-419.223676,-419.222732,-419.268752,36.144,-1831.0643594011,-1841.6905968071,-1852.359504825,-1703.2188132861 -gdb_30840,Cc1cc(oc1NC)O,2.32037,1.38132,0.913,1.6912,76.83,-0.1878,0.0389,0.2267,1283.8401,0.146473,-439.110735,-439.101234,-439.10029,-439.145111,34.487,-1766.203774143,-1776.23952558,-1786.315437593,-1644.641475645 -gdb_30841,Cc1c(oc(n1)C)NC,2.24824,1.43566,0.91152,2.1961,81.81,-0.1865,0.0269,0.2135,1316.7793,0.158511,-419.25107,-419.241224,-419.24028,-419.286278,34.603,-1841.994311163,-1852.702124739,-1863.371032757,-1714.21653602 -gdb_30842,Cc1c(oc(n1)N)NC,2.39444,1.39,0.92953,2.359,77.11,-0.1953,0.0353,0.2306,1274.5817,0.147937,-435.303285,-435.293894,-435.29295,-435.3375,34.215,-1726.155522254,-1736.2596721721,-1746.335584185,-1604.132004641 -gdb_30843,Cc1c([nH]c(n1)O)NC,2.61632,1.27459,0.91071,1.7269,75.8,-0.1856,0.0553,0.2409,1287.1864,0.148052,-435.305753,-435.296294,-435.29535,-435.340315,34.321,-1727.704214466,-1737.765693772,-1747.841605785,-1605.898442476 -gdb_30844,Cc1c(oc(n1)O)NC,2.40776,1.39223,0.93112,0.8895,72.45,-0.2111,0.0297,0.2408,1250.9872,0.135779,-455.181527,-455.172481,-455.171537,-455.215558,32.7,-1662.0222199271,-1671.4543077061,-1680.937223714,-1546.620804791 -gdb_30845,Cc1cc(c(o1)NC)N,2.31845,1.37799,0.90847,0.9253,81.81,-0.1798,0.0325,0.2123,1316.6025,0.159304,-419.231236,-419.221605,-419.220661,-419.265724,35.204,-1829.548297657,-1840.391025668,-1851.059933686,-1701.318716034 -gdb_30846,CNc1c(cc(o1)N)N,2.34366,1.38839,0.91333,0.7787,78.53,-0.1638,0.05,0.2138,1280.0663,0.148449,-435.278172,-435.268718,-435.267774,-435.312225,35.113,-1710.396888737,-1720.461505588,-1730.537417601,-1588.271714666 -gdb_30847,Cc1nc(c(o1)NC)N,2.29212,1.44257,0.91549,1.1989,78.16,-0.1835,0.0272,0.2107,1286.4591,0.148008,-435.297764,-435.288184,-435.28724,-435.332412,33.984,-1722.691045065,-1732.676595782,-1742.752507795,-1600.939238849 -gdb_30848,CNc1c(nc(o1)N)N,2.37205,1.43061,0.92803,0.6793,73.91,-0.1739,0.0448,0.2187,1246.7897,0.137481,-451.347182,-451.33793,-451.336985,-451.381233,33.615,-1605.097113483,-1614.399306899,-1623.8815953981,-1489.348058361 -gdb_30849,CNc1c(nc([nH]1)O)N,2.8055,1.24406,0.91008,1.5667,72.21,-0.1697,0.0553,0.225,1263.3005,0.137111,-451.352172,-451.342787,-451.341843,-451.38639,34.224,-1608.228383393,-1617.447118112,-1626.93003412,-1492.584122274 -gdb_30850,CNc1c(nc(o1)O)N,2.4555,1.39443,0.93211,1.3181,69.39,-0.1866,0.0381,0.2247,1223.9567,0.125271,-471.229558,-471.220811,-471.219867,-471.262994,32.322,-1543.557933362,-1552.288466079,-1561.1783860821,-1434.160524338 -gdb_30851,Cc1cc(c([nH]1)NC)O,2.76286,1.21078,0.89398,0.9789,81.18,-0.1731,0.0516,0.2247,1336.3338,0.158785,-419.232453,-419.222375,-419.221431,-419.267941,36.046,-1830.3119761101,-1840.874207598,-1851.543115616,-1702.709903487 -gdb_30852,Cc1cc(c(o1)NC)O,2.27844,1.40869,0.90501,0.8161,78.57,-0.1697,0.0363,0.206,1296.9677,0.14637,-439.104898,-439.095157,-439.094213,-439.139899,34.621,-1762.54100411,-1772.426153387,-1782.5020654,-1641.370898737 -gdb_30853,CNc1c(cc([nH]1)N)O,2.7583,1.22233,0.89824,1.7759,77.09,-0.1655,0.0588,0.2243,1300.2171,0.147842,-435.27642,-435.266427,-435.265483,-435.311712,35.845,-1709.297492969,-1719.023882469,-1729.099794482,-1587.949802549 -gdb_30854,CNc1c(cc(o1)N)O,2.60071,1.29884,0.91467,2.2449,74.12,-0.1669,0.0482,0.2151,1266.1663,0.135142,-455.150636,-455.140881,-455.139937,-455.185945,34.801,-1642.6378394081,-1651.625023306,-1661.107939314,-1528.038380774 -gdb_30855,CNc1c(cc([nH]1)O)O,2.81101,1.2191,0.89741,1.7206,72.46,-0.1656,0.0673,0.2329,1273.5635,0.135126,-455.154925,-455.145108,-455.144164,-455.189756,35.235,-1645.3292255091,-1654.277503849,-1663.760419857,-1530.429817573 -gdb_30856,Cc1[nH]c(c(n1)O)NC,2.8688,1.22615,0.91168,1.9188,76.84,-0.186,0.0372,0.2232,1300.7667,0.147965,-435.30362,-435.293996,-435.293052,-435.339072,34.256,-1726.365737769,-1736.32367809,-1746.399590103,-1605.118448789 -gdb_30857,Cc1nc(c(o1)NC)O,2.46579,1.36361,0.92495,0.5796,73.97,-0.1863,0.0166,0.2029,1267.8749,0.135251,-455.175969,-455.166529,-455.165585,-455.210811,33.256,-1658.534524905,-1667.719374138,-1677.202290146,-1543.642019568 -gdb_30858,CNc1c(nc([nH]1)N)O,2.88089,1.23843,0.91632,2.1611,73.01,-0.1725,0.0525,0.225,1263.6092,0.137274,-451.351897,-451.342553,-451.341609,-451.386244,34.119,-1608.055818418,-1617.300281006,-1626.783197014,-1492.49250596 -gdb_30859,CNc1c(nc(o1)N)O,2.45216,1.39073,0.93293,2.5533,70.01,-0.1868,0.0363,0.2231,1228.9222,0.12473,-471.22873,-471.219773,-471.218829,-471.262429,32.91,-1543.03835591,-1551.637111737,-1560.5270317401,-1433.805981753 -gdb_30860,CNc1c(nc([nH]1)O)O,2.92011,1.23913,0.91817,0.674,68.15,-0.1806,0.0577,0.2382,1236.4979,0.124958,-471.233022,-471.224013,-471.223069,-471.267067,32.939,-1545.731624538,-1554.297749897,-1563.1876699,-1436.716368495 -gdb_30861,CNc1c(nc(o1)O)O,2.48087,1.38685,0.9348,0.7842,65.4,-0.2007,0.031,0.2317,1205.6194,0.112577,-491.106135,-491.097533,-491.096589,-491.139596,31.379,-1478.37982855,-1486.312797328,-1494.609721326,-1375.735671384 -gdb_30862,Cc1cc([nH]c1OC)C,2.58116,1.26342,0.90081,1.9724,84.95,-0.1818,0.0534,0.2352,1350.6141,0.169496,-403.185183,-403.17498,-403.174036,-403.220661,36.187,-1949.2537970241,-1960.6267701401,-1971.888674163,-1815.268075344 -gdb_30863,Cc1cc(oc1OC)C,2.26252,1.43768,0.91557,1.1561,81.4,-0.1894,0.0345,0.2239,1311.1493,0.157341,-423.06078,-423.050945,-423.050001,-423.096058,34.619,-1883.4607333921,-1894.176077076,-1904.844985094,-1756.0870740451 -gdb_30864,Cc1cc([nH]c1OC)N,2.58412,1.27751,0.90587,2.2083,80.84,-0.1725,0.0578,0.2303,1313.1994,0.158672,-419.229203,-419.219159,-419.218215,-419.264385,35.866,-1828.2725718601,-1838.8561386541,-1849.525046672,-1700.478481483 -gdb_30865,Cc1cc(oc1OC)N,2.27575,1.44551,0.91797,1.8708,77.26,-0.1896,0.034,0.2236,1278.5367,0.146247,-439.105398,-439.095598,-439.094654,-439.140793,34.377,-1762.8547586101,-1772.7028848561,-1782.778796869,-1641.931891783 -gdb_30866,Cc1cc([nH]c1OC)O,2.57509,1.28784,0.90679,1.3222,76.28,-0.1717,0.0667,0.2383,1285.8747,0.146006,-439.107586,-439.097743,-439.096799,-439.142383,35.221,-1764.2277483021,-1774.048891661,-1784.124803674,-1642.9296310931 -gdb_30867,Cc1c([nH]c(n1)C)OC,2.62942,1.28567,0.91809,3.3787,80.57,-0.1979,0.041,0.2389,1315.3505,0.158135,-419.24877,-419.238787,-419.237843,-419.284254,34.889,-1840.551040463,-1851.1728853061,-1861.841793324,-1712.946457804 -gdb_30868,Cc1c(oc(n1)C)OC,2.33762,1.44226,0.93239,2.2009,77.04,-0.2082,0.0191,0.2273,1278.6269,0.145894,-439.125198,-439.115536,-439.114592,-439.160358,33.467,-1775.2794368101,-1785.2141592981,-1795.290071311,-1654.2091053681 -gdb_30869,Cc1c(oc(n1)N)OC,2.41117,1.43662,0.94338,1.8087,73.26,-0.191,0.0388,0.2298,1239.0199,0.135481,-455.175605,-455.16636,-455.165416,-455.209777,33.101,-1658.3061116291,-1667.613325117,-1677.096241125,-1542.993175262 -gdb_30870,Cc1c([nH]c(n1)O)OC,2.63679,1.31248,0.92658,2.2518,72.04,-0.1905,0.0573,0.2478,1249.6665,0.135299,-455.178983,-455.169665,-455.168721,-455.213291,33.373,-1660.4258370311,-1669.6872423621,-1679.1701583701,-1545.1982418881 -gdb_30871,Cc1c(oc(n1)O)OC,2.42533,1.43944,0.94521,1.3528,68.61,-0.2046,0.0349,0.2395,1215.1124,0.123279,-475.053464,-475.044557,-475.043613,-475.08743,31.662,-1593.9324733551,-1602.563232141,-1611.453152144,-1485.227834267 -gdb_30872,Cc1cc(c([nH]1)OC)N,2.6838,1.25831,0.90815,1.1713,81.38,-0.1638,0.0546,0.2184,1318.0245,0.158578,-419.228278,-419.218118,-419.217174,-419.263902,36.074,-1827.692126035,-1838.2029017851,-1848.871809803,-1700.175394636 -gdb_30873,Cc1cc(c(o1)OC)N,2.39245,1.39682,0.92515,0.1989,77.77,-0.1767,0.0349,0.2116,1280.1652,0.146651,-439.103307,-439.093722,-439.092778,-439.137917,34.296,-1761.542637291,-1771.525677972,-1781.601589985,-1640.1271758991 -gdb_30874,COc1c(cc([nH]1)N)N,2.57889,1.29206,0.90896,1.8954,77.18,-0.1622,0.061,0.2232,1285.4478,0.147583,-435.2712,-435.261122,-435.260177,-435.306646,35.806,-1706.0218959891,-1715.6949472241,-1725.770231728,-1584.770841955 -gdb_30875,COc1c(cc(o1)N)N,2.44449,1.3975,0.93235,1.4433,74.03,-0.1617,0.0526,0.2143,1242.4018,0.135691,-455.148667,-455.139181,-455.138237,-455.183046,34.242,-1641.4022741871,-1650.5582580061,-1660.0411740141,-1526.2192321831 -gdb_30876,COc1c(cc([nH]1)O)N,2.64332,1.28986,0.91393,0.5938,72.67,-0.1586,0.0676,0.2262,1253.5503,0.135229,-455.150466,-455.140773,-455.139829,-455.184905,35.009,-1642.5311628781,-1651.557252334,-1661.040168342,-1527.385771414 -gdb_30877,Cc1[nH]c(c(n1)N)OC,3.02526,1.23525,0.91706,1.8419,77.22,-0.1779,0.0438,0.2217,1286.5492,0.147687,-435.295413,-435.285632,-435.284687,-435.330635,34.444,-1721.215771406,-1731.075192814,-1741.150477318,-1599.824155356 -gdb_30878,Cc1nc(c(o1)OC)N,2.41675,1.42601,0.93863,2.6335,73.79,-0.1844,0.0199,0.2042,1249.3039,0.135131,-455.169715,-455.16026,-455.159316,-455.204357,33.237,-1654.610083619,-1663.785520217,-1673.268436225,-1539.592076482 -gdb_30879,COc1c(nc(o1)N)N,2.47234,1.42941,0.9468,1.7485,69.9,-0.1722,0.043,0.2151,1211.3512,0.124711,-471.220473,-471.211404,-471.21046,-471.254285,32.896,-1537.8570140971,-1546.3854889161,-1555.2754089191,-1428.6955484571 -gdb_30880,COc1c(nc([nH]1)O)N,2.64956,1.32667,0.9314,2.6366,68.66,-0.1685,0.0609,0.2294,1220.4471,0.124338,-471.223509,-471.214256,-471.213312,-471.257608,33.323,-1539.762131421,-1548.175144584,-1557.065064587,-1430.7807608641 -gdb_30881,COc1c(nc(o1)O)N,2.49136,1.43057,0.94873,2.4219,65.3,-0.1832,0.0396,0.2228,1187.5482,0.112484,-491.098072,-491.089339,-491.088395,-491.131681,31.46,-1473.320223483,-1481.1709885821,-1489.4679125801,-1370.768937649 -gdb_30882,Cc1cc(c([nH]1)OC)O,2.61658,1.27917,0.90818,2.8579,77.18,-0.1746,0.0488,0.2234,1298.0775,0.146107,-439.105287,-439.09545,-439.094506,-439.140298,35.065,-1762.785105111,-1772.6100135241,-1782.6859255371,-1641.621274828 -gdb_30883,Cc1cc(c(o1)OC)O,2.39577,1.40242,0.9245,1.5645,73.58,-0.1858,0.0298,0.2156,1260.1642,0.134129,-458.979969,-458.97065,-458.969706,-459.014321,33.297,-1696.4178707441,-1705.679276075,-1715.162192083,-1581.578076163 -gdb_30884,COc1c(cc([nH]1)N)O,2.61515,1.29091,0.91077,1.9715,72.93,-0.1709,0.0553,0.2262,1264.2119,0.135095,-455.149482,-455.139631,-455.138687,-455.184989,34.783,-1641.9136940221,-1650.8406370561,-1660.3235530641,-1527.43848217 -gdb_30885,COc1c(cc(o1)N)O,2.44808,1.40268,0.93167,2.5559,69.9,-0.1686,0.0476,0.2162,1222.823,0.123184,-475.025271,-475.016059,-475.015115,-475.059357,33.239,-1576.2411121181,-1584.680480659,-1593.570400662,-1467.61177411 -gdb_30886,COc1c(cc([nH]1)O)O,2.62756,1.29959,0.91445,1.5778,68.55,-0.1668,0.0604,0.2272,1233.6666,0.122681,-475.027702,-475.018258,-475.017314,-475.061944,34.021,-1577.7665864971,-1586.06037295,-1594.950292953,-1469.235139893 -gdb_30887,Cc1[nH]c(c(n1)O)OC,3.12653,1.23297,0.9145,2.1832,73.58,-0.1765,0.0394,0.216,1267.4361,0.135186,-455.175138,-455.165625,-455.164681,-455.210003,33.57,-1658.0130649261,-1667.152106002,-1676.63502201,-1543.134992296 -gdb_30888,Cc1nc(c(o1)OC)O,2.4909,1.40133,0.94392,1.8491,69.74,-0.1996,0.0118,0.2114,1229.4557,0.122645,-475.047852,-475.038632,-475.037688,-475.082529,32.092,-1590.410892847,-1598.8452413161,-1607.7351613191,-1482.1524126581 -gdb_30889,COc1c(nc([nH]1)N)O,3.10614,1.24887,0.92255,1.9939,69.38,-0.1661,0.0526,0.2187,1228.4814,0.124417,-471.222543,-471.213207,-471.212263,-471.256884,33.396,-1539.155957727,-1547.5168876431,-1556.4068076461,-1430.3264443481 -gdb_30890,COc1c(nc(o1)N)O,2.54346,1.40835,0.95168,2.1309,65.88,-0.1835,0.0362,0.2197,1191.2674,0.112105,-491.098825,-491.089922,-491.088978,-491.132755,31.873,-1473.79273776,-1481.536826329,-1489.8337503271,-1371.4428823151 -gdb_30891,COc1c(nc([nH]1)O)O,3.06933,1.25905,0.92811,1.4322,64.47,-0.174,0.0602,0.2342,1200.1993,0.11203,-491.103509,-491.094482,-491.093538,-491.137691,32.264,-1476.731989916,-1484.398267369,-1492.695191367,-1374.5402667391 -gdb_30892,COc1c(nc(o1)O)O,2.56295,1.40945,0.95369,1.7558,61.29,-0.1963,0.0319,0.2282,1167.4835,0.09987,-510.975804,-510.967233,-510.966289,-511.009505,30.43,-1408.8668915661,-1415.930760379,-1423.634688372,-1313.1109006931 -gdb_30893,c1c(c([nH]c1O)CO)N,2.32352,1.30576,0.87777,2.2913,73.78,-0.1695,0.0499,0.2195,1281.923,0.136078,-455.163792,-455.154266,-455.153321,-455.198238,34.996,-1650.893347812,-1660.024231271,-1669.50651977,-1535.752348911 -gdb_30894,C(c1c(nc([nH]1)O)N)O,2.39375,1.33697,0.89117,1.5912,70.05,-0.1743,0.0422,0.2166,1248.9962,0.125191,-471.236631,-471.227562,-471.226618,-471.270846,33.16,-1547.996304519,-1556.524779338,-1565.414699341,-1439.087725006 -gdb_30895,c1c(c([nH]c1N)CO)N,2.2874,1.31448,0.87649,2.5893,78.75,-0.1646,0.0447,0.2094,1307.2288,0.148773,-435.285194,-435.275539,-435.274595,-435.319683,35.745,-1714.803256935,-1724.741744477,-1734.81765649,-1592.951676788 -gdb_30896,c1c(c(oc1N)CO)N,3.03479,1.19396,0.89251,3.4489,74.7,-0.1692,0.0364,0.2056,1269.5889,0.136729,-455.159914,-455.150785,-455.149841,-455.193662,34.126,-1648.45986791,-1657.839872442,-1667.32278845,-1532.880867727 -gdb_30897,c1c(c([nH]c1N)CO)O,2.35341,1.29402,0.8766,3.3743,74.15,-0.1719,0.0437,0.2157,1289.1348,0.135873,-455.163219,-455.153469,-455.152525,-455.198145,35.11,-1650.5337851551,-1659.524106598,-1669.0070226061,-1535.693990574 -gdb_30898,c1c(c(oc1N)CO)O,3.29949,1.18512,0.89459,2.899,70.22,-0.1762,0.0335,0.2097,1242.2721,0.124675,-475.038587,-475.02991,-475.028965,-475.07186,32.458,-1584.5970219621,-1593.372107818,-1602.2614003121,-1475.457519137 -gdb_30899,C(c1c(nc(o1)N)N)O,3.10109,1.22063,0.9131,3.0652,69.98,-0.18,0.0299,0.2099,1231.5017,0.125618,-471.232925,-471.224104,-471.22316,-471.266458,32.818,-1545.670756165,-1554.354853216,-1563.244773219,-1436.334215514 -gdb_30900,C(c1c(nc([nH]1)N)O)O,2.4104,1.32376,0.89298,2.6283,69.97,-0.1814,0.0366,0.2181,1251.866,0.12553,-471.239358,-471.230403,-471.229458,-471.273106,33.106,-1549.707521562,-1558.307532407,-1567.196824901,-1440.505895346 -gdb_30901,C(c1c(nc(o1)N)O)O,2.46378,1.34118,0.91657,2.8759,66.23,-0.197,0.0228,0.2198,1218.3078,0.112964,-491.112643,-491.103956,-491.103012,-491.146115,31.904,-1482.463657122,-1490.343287635,-1498.640211633,-1379.826402555 -gdb_30902,NC1=C(C[NH3+])OC([O-])=C1,3.628,0.82805,0.68895,9.1141,80.47,-0.2186,-0.0395,0.1791,1600.6566,0.132933,-455.196384,-455.18566,-455.184715,-455.233768,37.37,-1671.3451211401,-1679.724248817,-1689.206537316,-1558.047743681 -gdb_30903,NC1=CC([O-])=C(C[NH3+])O1,3.80829,0.85637,0.7019,4.843,80.32,-0.2243,-0.0441,0.1802,1577.818,0.132783,-455.178157,-455.16751,-455.166566,-455.214232,37.748,-1659.9075145971,-1668.334960467,-1677.817876475,-1545.788727857 -gdb_30904,[NH3+]CC1=C(O)N=C([O-])O1,2.02183,1.21566,0.76223,3.4097,69.76,-0.2651,-0.075,0.1901,1425.9945,0.109318,-491.13231,-491.122044,-491.1211,-491.168925,34.718,-1494.8048766251,-1501.6936704271,-1509.9905944251,-1394.1398828451 -gdb_30905,c1c(c([nH]c1O)CO)O,2.31525,1.31958,0.8768,3.3507,69.5,-0.1758,0.0485,0.2243,1261.5996,0.123377,-475.042058,-475.032602,-475.031658,-475.076545,34.167,-1586.7751057011,-1595.061362046,-1603.951282049,-1478.3973988021 -gdb_30906,C(c1c(nc([nH]1)O)O)O,2.43972,1.32035,0.89517,1.7748,65.06,-0.1903,0.0392,0.2296,1226.7387,0.1132,-491.119824,-491.111163,-491.110219,-491.153391,31.894,-1486.9697992511,-1494.865744998,-1503.162668996,-1384.392158039 -gdb_30907,CCc1c(ccn1C)C,1.87207,1.75242,0.98475,1.8294,90.99,-0.1871,0.049,0.2361,1285.3937,0.193779,-367.261739,-367.251502,-367.250558,-367.297347,36.919,-2133.626608877,-2146.7559796841,-2159.203875717,-1986.6075252671 -gdb_30908,CCc1c(ncn1C)C,1.93822,1.72323,0.99066,3.6623,86.45,-0.2026,0.038,0.2406,1262.9637,0.182632,-383.325546,-383.315552,-383.314608,-383.360889,35.57,-2025.061904296,-2037.4545795371,-2049.309479565,-1884.2539047681 -gdb_30909,CCc1c(ccn1C)N,1.89101,1.7646,0.98489,1.5052,87.61,-0.1691,0.0479,0.2169,1258.2893,0.182746,-383.30568,-383.295454,-383.294509,-383.341314,36.823,-2012.595810502,-2024.8429036551,-2036.697176174,-1871.970416093 -gdb_30910,CCc1c(ncn1C)N,1.95552,1.73631,0.99044,3.1189,83.23,-0.1791,0.0367,0.2158,1236.4357,0.171918,-399.373263,-399.363465,-399.36252,-399.408124,35.271,-1906.400579905,-1918.0270666571,-1929.288343171,-1771.667495006 -gdb_30911,CCc1c(ccn1C)O,1.90847,1.76711,0.99177,1.5457,83.59,-0.1763,0.0483,0.2245,1233.9863,0.170271,-403.18473,-403.174769,-403.173824,-403.219902,35.94,-1948.9695354471,-1960.4943657411,-1971.755642255,-1814.791796013 -gdb_30912,CCc1c(ncn1C)O,1.98266,1.7328,0.99767,2.9756,79.17,-0.1881,0.0338,0.2218,1212.1004,0.159693,-419.254995,-419.245561,-419.244617,-419.289558,34.094,-1844.457283988,-1855.4236312721,-1866.0925392901,-1716.27476554 -gdb_30913,Cc1ccn(c1CO)C,2.06348,1.659,0.98608,0.7937,84.23,-0.1993,0.0318,0.2311,1233.6545,0.17098,-403.185748,-403.176021,-403.175076,-403.220508,35.308,-1949.608339609,-1961.2800070091,-1972.541283523,-1815.172066467 -gdb_30914,Cn1ccc(c1CO)N,2.08826,1.6667,0.98924,1.3067,81.12,-0.1775,0.0334,0.2109,1203.5429,0.159907,-419.229853,-419.220241,-419.219296,-419.264156,35.277,-1828.68045271,-1839.535103392,-1850.203383901,-1700.334781922 -gdb_30915,Cn1ccc(c1CO)O,2.08421,1.68649,0.99365,1.9929,76.68,-0.188,0.0326,0.2206,1180.5032,0.147526,-439.109116,-439.099727,-439.098782,-439.143157,34.292,-1765.187837072,-1775.293869517,-1785.369154021,-1643.415323059 -gdb_30916,Cc1c(n(cn1)C)CO,2.12827,1.64512,0.99423,1.9787,79.55,-0.2147,0.0221,0.2368,1209.0873,0.159758,-419.249006,-419.2395,-419.238556,-419.283523,33.984,-1840.699132587,-1851.6202992231,-1862.289207241,-1712.487748725 -gdb_30917,Cn1cnc(c1CO)N,2.15896,1.64931,0.99601,1.6957,76.55,-0.1872,0.0225,0.2097,1180.2392,0.148984,-435.296856,-435.28757,-435.286626,-435.330824,33.78,-1722.121266893,-1732.291305256,-1742.367217269,-1599.942754557 -gdb_30918,Cn1cnc(c1CO)O,2.16737,1.66142,1.00199,1.7741,72.17,-0.2001,0.02,0.2201,1156.4323,0.136879,-455.178988,-455.170076,-455.169132,-455.212604,32.453,-1660.428974576,-1669.945148561,-1679.428064569,-1544.767143205 -gdb_30919,Cc1ccn(c1NC)C,1.90491,1.82364,1.00638,2.6137,87.76,-0.1847,0.0477,0.2325,1244.09,0.182356,-383.298553,-383.288389,-383.287445,-383.333812,36.483,-2008.1235538591,-2020.4095525701,-2032.264452598,-1867.2628435751 -gdb_30920,CNc1c(ccn1C)O,1.91855,1.87123,1.01183,0.5687,80.1,-0.1759,0.0491,0.2249,1192.703,0.159026,-419.223044,-419.213118,-419.212174,-419.258481,35.352,-1824.4077439291,-1835.065356785,-1845.734264803,-1696.773668347 -gdb_30921,CNc1c(ncn1C)O,1.94076,1.87677,1.01764,2.2384,75.57,-0.1885,0.0345,0.2231,1171.5412,0.148408,-435.292508,-435.283052,-435.282107,-435.327431,33.528,-1719.392857761,-1729.456219594,-1739.531504098,-1597.81361652 -gdb_30922,Cc1ccn(c1OC)C,1.95679,1.86886,1.02317,2.0203,83.73,-0.1869,0.0512,0.238,1209.1842,0.169797,-403.175395,-403.165325,-403.164381,-403.210817,35.451,-1943.111738932,-1954.568170745,-1965.830074768,-1809.0908767481 -gdb_30923,Cc1c(n(cn1)C)OC,1.99637,1.85795,1.02923,3.7391,79.3,-0.2029,0.0385,0.2414,1187.7552,0.158543,-419.237089,-419.22717,-419.226226,-419.27265,34.109,-1833.2211078341,-1843.8831132531,-1854.552021271,-1705.6648433681 -gdb_30924,Cn1ccc(c1OC)N,1.96574,1.90031,1.02991,1.1933,80.22,-0.1664,0.0529,0.2194,1177.7239,0.158915,-419.218606,-419.2086,-419.207656,-419.254105,35.293,-1821.6228589871,-1832.230271123,-1842.899179141,-1694.027688963 -gdb_30925,Cn1cnc(c1OC)N,2.0667,1.85257,1.02592,2.3134,75.89,-0.1804,0.0425,0.223,1160.8177,0.148094,-435.284296,-435.274627,-435.273682,-435.319457,33.694,-1714.239753853,-1724.1694562691,-1734.244740773,-1592.809859754 -gdb_30926,Cn1ccc(c1OC)O,1.98574,1.88604,1.03097,3.0249,75.93,-0.1791,0.0476,0.2266,1157.5273,0.146482,-439.095453,-439.085807,-439.084863,-439.130274,34.238,-1756.6141816051,-1766.558944237,-1776.63485625,-1635.331124612 -gdb_30927,Cn1cnc(c1OC)O,2.11432,1.84634,1.02043,2.4444,72.12,-0.1807,0.0389,0.2196,1142.178,0.135624,-455.164235,-455.154844,-455.1539,-455.199031,32.801,-1651.1713342991,-1660.3869314731,-1669.8698474811,-1536.2499635481 -gdb_30928,CC1=C(CN)NC(=N)O1,2.43007,1.31339,0.90539,2.5826,77.74,-0.189,0.0277,0.2167,1290.6624,0.148281,-435.292559,-435.283205,-435.282261,-435.326789,34.181,-1719.42486072,-1729.5522284711,-1739.6281404841,-1597.4107557421 -gdb_30929,CC1=C(CO)NC(=N)O1,2.31379,1.39201,0.90383,4.6845,74.84,-0.1875,0.0215,0.209,1263.3807,0.135516,-455.170706,-455.161601,-455.160657,-455.204685,33.208,-1655.2319450381,-1664.627009786,-1674.1099257941,-1539.7978994341 -gdb_30930,Cc1c([nH]c(=O)[nH]1)CO,2.2881,1.35867,0.8913,4.34,73.06,-0.1925,0.0265,0.219,1269.7045,0.13646,-455.20797,-455.198846,-455.197902,-455.242018,33.251,-1678.6154404141,-1687.998582491,-1697.4814984991,-1563.224692931 -gdb_30931,Cc1c([nH]c(=O)o1)CO,2.33658,1.36994,0.90279,4.5423,68.87,-0.2138,0.0137,0.2275,1243.5008,0.123957,-475.081678,-475.07286,-475.071916,-475.115535,31.801,-1611.6370122811,-1620.323619368,-1629.213539371,-1502.8639747121 -gdb_30932,CC1=C(CO)OC(=N)N1,3.03355,1.2153,0.89529,2.586,74.11,-0.1892,0.0229,0.2121,1263.8838,0.135637,-455.170651,-455.161498,-455.160554,-455.204711,33.315,-1655.1974320431,-1664.562376359,-1674.045292367,-1539.814214668 -gdb_30933,CC1=C(CO)OC(=N)O1,3.10451,1.23383,0.90455,3.2905,69.53,-0.2148,0.0151,0.2299,1236.8554,0.123443,-475.043203,-475.034519,-475.033575,-475.07685,31.539,-1587.4936035061,-1596.264296799,-1605.154216802,-1478.588789047 -gdb_30934,Cc1c(oc(=O)[nH]1)CO,3.0622,1.21299,0.89523,4.0519,68.44,-0.2111,0.0178,0.2289,1241.112,0.124042,-475.079633,-475.070833,-475.069889,-475.113363,31.83,-1610.3537563761,-1619.0516586251,-1627.941578628,-1501.501025164 -gdb_30935,Cc1c(oc(=O)o1)CO,3.12747,1.23086,0.90452,4.0647,64.31,-0.236,0.0084,0.2444,1214.9887,0.111587,-494.952172,-494.9437,-494.942756,-494.985705,30.306,-1542.6417702221,-1550.656942679,-1558.9538666771,-1440.40298387 -gdb_30936,CCC1=C(C)NC(=N)O1,2.25427,1.39785,0.91449,3.7872,81.69,-0.1827,0.0377,0.2204,1308.7399,0.158611,-419.252607,-419.242935,-419.241991,-419.287478,34.929,-1842.9587924961,-1853.7757926381,-1864.444700656,-1714.9695468201 -gdb_30937,CCc1c([nH]c(=O)[nH]1)C,2.33725,1.3169,0.89392,4.2353,80,-0.183,0.0448,0.2278,1323.8798,0.159457,-419.286755,-419.277156,-419.276212,-419.321342,34.933,-1864.3869698281,-1875.2497781271,-1885.918686145,-1736.2195115961 -gdb_30938,CCc1c([nH]c(=O)o1)C,2.26355,1.39862,0.916,5.0598,76.1,-0.2048,0.0316,0.2365,1286.3309,0.14711,-439.161689,-439.152444,-439.1515,-439.19599,33.397,-1798.1778677291,-1808.3742614701,-1818.450173483,-1676.568506056 -gdb_30939,CCC1=C(C)OC(=N)N1,2.37366,1.33107,0.90499,3.8921,81.5,-0.1825,0.0371,0.2196,1319.7207,0.158607,-419.252074,-419.242409,-419.241465,-419.286896,34.921,-1842.6243301991,-1853.4457229041,-1864.114630922,-1714.6043365821 -gdb_30940,CCC1=C(C)OC(=N)O1,2.29833,1.41174,0.92723,4.283,77.25,-0.2092,0.026,0.2351,1282.1896,0.146615,-439.125927,-439.116841,-439.115896,-439.160076,33.029,-1775.7368908711,-1786.0330585431,-1796.1083430471,-1654.0321478301 -gdb_30941,CCc1c(oc(=O)[nH]1)C,2.37956,1.33054,0.90522,5.2169,75.88,-0.2045,0.031,0.2356,1297.8516,0.147027,-439.161198,-439.151914,-439.15097,-439.195597,33.439,-1797.8697608101,-1808.0416817,-1818.117593713,-1676.3218950191 -gdb_30942,CCc1c(oc(=O)o1)C,2.31167,1.4086,0.92788,5.1691,71.99,-0.2301,0.019,0.2491,1261.0823,0.134782,-459.035113,-459.026244,-459.025299,-459.069139,31.783,-1731.0212270401,-1740.5650114211,-1750.0472999201,-1615.9768645251 -gdb_30943,CCc1c([nH]c(=O)[nH]1)N,2.35628,1.3288,0.89733,4.9297,76.18,-0.1761,0.0497,0.2258,1294.7417,0.148464,-435.329602,-435.320098,-435.319154,-435.36403,34.683,-1742.6696766071,-1752.702918008,-1762.7788300211,-1620.7798184111 -gdb_30944,CCc1c([nH]c(=O)o1)N,2.28563,1.40963,0.91872,5.5625,72.5,-0.1958,0.0396,0.2354,1257.717,0.13623,-455.204664,-455.195593,-455.194648,-455.23869,33.064,-1676.54089566,-1685.957295714,-1695.439584213,-1561.1363429791 -gdb_30945,CCC1=C(N)OC(=N)N1,2.42247,1.33274,0.91039,3.1341,77.52,-0.1837,0.0369,0.2206,1290.632,0.147821,-435.298473,-435.289012,-435.288068,-435.333009,34.512,-1723.135948946,-1733.1961732341,-1743.2720852471,-1601.3138617221 -gdb_30946,CCC1=C(N)OC(=N)O1,2.34772,1.41141,0.93341,4.0292,73.36,-0.2109,0.0249,0.2358,1252.7184,0.135746,-455.171542,-455.162631,-455.161687,-455.205428,32.671,-1655.756542562,-1665.273344056,-1674.756260064,-1540.2641386211 -gdb_30947,CCc1c(oc(=O)[nH]1)N,2.43455,1.33071,0.91088,4.2606,71.92,-0.2067,0.0304,0.2371,1268.5053,0.136232,-455.207592,-455.198517,-455.197573,-455.241657,33.021,-1678.378242012,-1687.79213203,-1697.275048038,-1562.998162182 -gdb_30948,CCc1c(oc(=O)o1)N,2.3627,1.40783,0.93406,4.591,68.13,-0.2327,0.0177,0.2504,1231.6077,0.123874,-475.080912,-475.072207,-475.071263,-475.114688,31.452,-1611.1563403871,-1619.913855991,-1628.803775994,-1502.332474589 -gdb_30949,CCC1=C(O)NC(=N)O1,2.32402,1.39584,0.92137,3.0461,73.9,-0.1887,0.0374,0.2261,1258.6053,0.135283,-455.170776,-455.161693,-455.160749,-455.20473,33.399,-1655.2758706681,-1664.684740614,-1674.1676566221,-1539.8261373391 -gdb_30950,CCc1c([nH]c(=O)[nH]1)O,2.40712,1.31772,0.89964,3.7758,72.13,-0.1852,0.044,0.2291,1274.7091,0.135573,-455.205937,-455.196555,-455.195611,-455.240278,33.908,-1677.3397146171,-1686.560959372,-1696.04387538,-1562.1328272711 -gdb_30951,CCC1=C(O)OC(=N)O1,2.40247,1.39941,0.93499,3.6371,69.66,-0.2072,0.0354,0.2426,1232.5883,0.122956,-475.046007,-475.037192,-475.036248,-475.0799,31.884,-1589.2531387421,-1597.9416283561,-1606.8315483591,-1480.5026914971 -gdb_30952,CCc1c(oc(=O)[nH]1)O,2.49941,1.31768,0.91206,3.8425,68.17,-0.1975,0.044,0.2416,1249.1789,0.123208,-475.083124,-475.073955,-475.073011,-475.117531,32.474,-1612.5443902951,-1621.0107417231,-1629.9006617261,-1504.116482676 -gdb_30953,CNC1=C(C)NC(=N)O1,2.37908,1.40477,0.93302,3.2936,78.26,-0.1839,0.0361,0.22,1266.6497,0.147347,-435.291508,-435.281966,-435.281022,-435.32613,34.343,-1718.7653487611,-1728.7747448201,-1738.850656833,-1596.997227311 -gdb_30954,Cc1c(oc(=O)[nH]1)NC,2.3878,1.40643,0.93477,4.4072,72.65,-0.2068,0.0299,0.2367,1243.9,0.135769,-455.200536,-455.191382,-455.190437,-455.234739,32.842,-1673.950538508,-1683.314855315,-1692.797143814,-1558.65705492 -gdb_30955,CNC1=C(C)OC(=N)N1,2.44321,1.3662,0.91851,4.4089,78.44,-0.1781,0.0437,0.2218,1278.4791,0.147769,-435.287759,-435.278419,-435.277475,-435.321957,34.06,-1716.41281752,-1726.548970397,-1736.62488241,-1594.378632254 -gdb_30956,CNC1=C(C)OC(=N)O1,2.41031,1.42449,0.94568,3.7823,73.93,-0.2106,0.0239,0.2345,1240.6133,0.135264,-455.164283,-455.155277,-455.154333,-455.198381,32.493,-1651.2014547311,-1660.65864287,-1670.141558878,-1535.842082698 -gdb_30957,Cc1c([nH]c(=O)o1)NC,2.46897,1.35657,0.9194,5.7087,72.82,-0.1952,0.0364,0.2316,1257.0749,0.135841,-455.196859,-455.187686,-455.186742,-455.231092,32.851,-1671.6431879151,-1680.995582051,-1690.478498059,-1556.368529597 -gdb_30958,Cc1c(oc(=O)o1)NC,2.42358,1.42113,0.94582,4.8813,68.64,-0.2324,0.0168,0.2492,1219.9112,0.123403,-475.073467,-475.064677,-475.063732,-475.107424,31.284,-1606.4845358821,-1615.188713221,-1624.0780057151,-1497.774249213 -gdb_30959,CNC1=C(N)NC(=N)O1,2.44681,1.39957,0.93816,3.848,74.74,-0.1777,0.0488,0.2264,1237.0877,0.137092,-451.335986,-451.326937,-451.325993,-451.369724,33.555,-1598.071522719,-1607.501100462,-1616.98401647,-1482.1260572801 -gdb_30960,CNc1c([nH]c(=O)o1)N,2.46146,1.3998,0.94065,4.9771,69.21,-0.1945,0.0423,0.2369,1213.9147,0.125193,-471.244872,-471.236004,-471.23506,-471.278543,32.336,-1553.167606188,-1561.822210316,-1570.712130319,-1443.917661779 -gdb_30961,CNC1=C(N)OC(=N)N1,2.46307,1.38434,0.92101,3.739,74.65,-0.1761,0.0494,0.2254,1249.6297,0.137196,-451.335558,-451.326471,-451.325527,-451.369398,33.53,-1597.802948867,-1607.208681268,-1616.691597276,-1481.921489346 -gdb_30962,CNC1=C(N)OC(=N)O1,2.34684,1.48865,0.93888,4.4634,70.95,-0.1904,0.0437,0.2341,1214.9638,0.124868,-471.209884,-471.201149,-471.200205,-471.24346,32.016,-1531.212321296,-1539.950384121,-1548.840304124,-1421.9027635321 -gdb_30963,CNc1c(oc(=O)[nH]1)N,2.47857,1.37933,0.92111,4.8931,69.13,-0.192,0.0422,0.2342,1228.4953,0.125315,-471.244568,-471.235679,-471.234735,-471.27833,32.293,-1552.9768434521,-1561.618269891,-1570.508189894,-1443.784002362 -gdb_30964,CNc1c(oc(=O)o1)N,2.36195,1.48368,0.93876,5.2516,65.8,-0.2046,0.0364,0.241,1194.7207,0.112973,-491.119334,-491.110808,-491.109864,-491.152778,30.824,-1486.662319841,-1494.642979303,-1502.9399033011,-1384.007495022 -gdb_30965,CNc1c([nH]c(=O)[nH]1)O,2.5081,1.34077,0.91628,4.2511,68.82,-0.1762,0.0462,0.2224,1232.1918,0.124399,-471.240476,-471.231185,-471.230241,-471.274727,33.35,-1550.409076624,-1558.798244445,-1567.688164448,-1441.523087435 -gdb_30966,CNc1c([nH]c(=O)o1)O,2.37669,1.44141,0.93045,5.2784,65.67,-0.1885,0.0378,0.2263,1200.2594,0.112073,-491.115175,-491.106298,-491.105353,-491.148972,31.84,-1484.0525099101,-1491.812913713,-1500.109210202,-1381.619195768 -gdb_30967,CNC1=C(O)OC(=N)N1,2.5529,1.36076,0.92946,3.6188,70.32,-0.178,0.0498,0.2278,1226.1172,0.124296,-471.207701,-471.198738,-471.197794,-471.241518,32.775,-1529.842469149,-1538.437459922,-1547.327379925,-1420.684141054 -gdb_30968,CNC1=C(O)OC(=N)O1,2.47738,1.42082,0.94909,2.9041,66.44,-0.2054,0.0398,0.2452,1196.0192,0.111311,-491.082848,-491.073911,-491.072966,-491.117081,31.61,-1463.7670264671,-1471.48977973,-1479.786076219,-1361.607306249 -gdb_30969,CNc1c(oc(=O)[nH]1)O,2.63221,1.33271,0.93107,4.4981,64.79,-0.1936,0.0435,0.2372,1206.0503,0.112113,-491.11739,-491.108439,-491.107495,-491.15162,31.761,-1485.4424423451,-1493.156410482,-1501.45333448,-1383.2808396 -gdb_30970,CNc1c(oc(=O)o1)O,2.43692,1.45583,0.94625,5.0466,61.69,-0.2074,0.0342,0.2416,1172.4381,0.099971,-510.990301,-510.981824,-510.98088,-511.023957,30.098,-1417.9638895391,-1425.086744198,-1432.790672191,-1322.179660761 -gdb_30971,Cc1c([nH]c(=O)[nH]1)OC,2.53163,1.35285,0.92799,3.8932,72.61,-0.1846,0.0496,0.2341,1243.2984,0.135288,-455.196215,-455.186753,-455.185809,-455.230761,33.5,-1671.2390721191,-1680.410116154,-1689.893032162,-1556.160824118 -gdb_30972,Cc1c(oc(=O)[nH]1)OC,2.35828,1.47712,0.94325,4.3665,69.13,-0.1998,0.0403,0.2401,1210.9587,0.123128,-475.073158,-475.06406,-475.063116,-475.107398,31.953,-1606.290635601,-1614.801540168,-1623.691460171,-1497.7579339791 -gdb_30973,COC1=C(C)OC(=N)N1,2.52433,1.38435,0.93893,3.4279,74.29,-0.1874,0.0417,0.2291,1239.3506,0.134928,-455.160703,-455.151496,-455.150551,-455.19489,33.087,-1648.9549725111,-1658.286031341,-1667.76831984,-1533.6514487791 -gdb_30974,COC1=C(C)OC(=N)O1,2.39921,1.48443,0.95534,4.1571,70.29,-0.2068,0.0342,0.241,1207.1059,0.122731,-475.03611,-475.027235,-475.026291,-475.070124,31.494,-1583.0426821691,-1591.6935212431,-1600.5834412461,-1474.368163513 -gdb_30975,Cc1c([nH]c(=O)o1)OC,2.55534,1.3729,0.93955,4.953,68.76,-0.2063,0.0352,0.2415,1218.3285,0.12297,-475.069592,-475.060521,-475.059577,-475.103858,31.915,-1604.0529385071,-1612.5807858171,-1621.47070582,-1495.536552119 -gdb_30976,Cc1c(oc(=O)o1)OC,2.39677,1.49182,0.95556,4.7097,65.25,-0.2247,0.0276,0.2522,1186.3487,0.110921,-494.94548,-494.936836,-494.935892,-494.979323,30.243,-1538.4424799941,-1546.349720903,-1554.6466449011,-1436.3982214321 -gdb_30977,COC1=C(N)NC(=N)O1,2.42649,1.46077,0.95142,3.7155,70.61,-0.1771,0.0528,0.2299,1201.4714,0.124361,-471.205694,-471.196708,-471.195764,-471.23952,32.654,-1528.583058586,-1537.163616652,-1546.053536655,-1419.4303780721 -gdb_30978,COc1c([nH]c(=O)[nH]1)N,2.58922,1.35172,0.93466,4.6623,68.78,-0.1782,0.0552,0.2334,1213.5115,0.124526,-471.238235,-471.229022,-471.228077,-471.272427,33.031,-1549.002828955,-1557.440942478,-1566.330234972,-1440.0798167351 -gdb_30979,COc1c([nH]c(=O)o1)N,2.41937,1.46963,0.95135,4.7886,65.25,-0.1928,0.046,0.2388,1180.1545,0.112345,-491.115026,-491.106141,-491.105197,-491.148928,31.542,-1483.959011069,-1491.7143948,-1500.011318798,-1381.591585372 -gdb_30980,COC1=C(N)OC(=N)O1,2.39062,1.51351,0.96067,3.253,66.61,-0.2074,0.0337,0.2411,1178.2826,0.111763,-491.079988,-491.071265,-491.070321,-491.113849,31.209,-1461.9723507271,-1469.829390916,-1478.126314914,-1359.579197161 -gdb_30981,COc1c(oc(=O)[nH]1)N,3.26696,1.2657,0.92209,4.9366,64.49,-0.1992,0.0462,0.2455,1194.6757,0.112649,-491.117174,-491.108442,-491.107497,-491.150969,31.371,-1485.306900401,-1493.158293009,-1501.454589498,-1382.872331241 -gdb_30982,COc1c(oc(=O)o1)N,2.41028,1.50617,0.96094,4.0155,61.5,-0.2265,0.0261,0.2525,1158.0475,0.099848,-510.989181,-510.980655,-510.979711,-511.022946,30.022,-1417.261079459,-1424.353186177,-1432.05711417,-1321.545249162 -gdb_30983,COc1c([nH]c(=O)[nH]1)O,2.63046,1.35222,0.93885,4.3212,64.42,-0.1801,0.0466,0.2268,1190.4494,0.11184,-491.113787,-491.104732,-491.103788,-491.147754,32.294,-1483.1815274181,-1490.830234619,-1499.1271586171,-1380.854889806 -gdb_30984,COC1=C(O)OC(=N)O1,2.48258,1.48129,0.96732,2.9181,62.64,-0.2084,0.0353,0.2437,1156.14,0.099,-510.953175,-510.944592,-510.943648,-510.986949,30.316,-1394.6669904051,-1401.72332911,-1409.427257103,-1298.9568076891 -gdb_30985,COc1c(oc(=O)[nH]1)O,2.81912,1.32868,0.95206,3.8592,60.88,-0.2033,0.0387,0.2419,1167.37,0.099142,-510.988053,-510.97913,-510.978186,-511.023044,30.829,-1416.5532493071,-1423.396234952,-1431.100162945,-1321.6067450441 -gdb_30986,NC1=C(CO)NC(=N)O1,3.30001,1.20272,0.90723,3.5004,70.33,-0.1749,0.0336,0.2085,1227.2418,0.125115,-471.215864,-471.207112,-471.206167,-471.249183,32.671,-1534.964825116,-1543.692220288,-1552.581512782,-1425.493997539 -gdb_30987,C(c1c([nH]c(=O)[nH]1)N)O,3.28154,1.17766,0.89037,3.567,68.84,-0.1757,0.0361,0.2118,1235.4297,0.125596,-471.250934,-471.241924,-471.24098,-471.284657,32.975,-1556.971565746,-1565.537063596,-1574.426983599,-1447.754251805 -gdb_30988,C(c1c(oc(=O)[nH]1)N)O,3.31763,1.19916,0.90675,4.4033,64.96,-0.1885,0.0294,0.218,1205.6691,0.113045,-491.125924,-491.117181,-491.116237,-491.15956,31.608,-1490.797604151,-1498.64209416,-1506.939018158,-1388.26326106 -gdb_30989,NC1=C(CO)OC(=N)N1,3.21767,1.21942,0.90684,3.2099,70.38,-0.1802,0.0328,0.213,1226.3311,0.125269,-471.216171,-471.20744,-471.206496,-471.249541,32.566,-1535.157470379,-1543.89804324,-1552.787963243,-1425.718645761 -gdb_30990,NC1=C(CO)OC(=N)O1,3.2553,1.24127,0.92174,4.0571,66.11,-0.1971,0.027,0.2241,1197.7284,0.112858,-491.089333,-491.080937,-491.079993,-491.122511,31.034,-1467.8364223321,-1475.898657964,-1484.195581962,-1365.014680119 -gdb_30991,C(c1c([nH]c(=O)o1)N)O,3.24768,1.21627,0.9065,4.6783,64.88,-0.1962,0.0281,0.2243,1204.1425,0.113441,-491.125039,-491.116524,-491.11558,-491.158294,31.291,-1490.2422586861,-1498.2298207471,-1506.5267447451,-1387.468834666 -gdb_30992,C(c1c(oc(=O)o1)N)O,3.2772,1.23899,0.92242,4.6828,60.97,-0.2115,0.0214,0.2329,1175.5485,0.100994,-510.998714,-510.990526,-510.989582,-511.031774,29.824,-1423.2431227561,-1430.547327516,-1438.251255509,-1327.084898614 -gdb_30993,NCC1=C(N)OC(=N)N1,3.29875,1.20485,0.90666,5.1055,74.33,-0.1667,0.045,0.2116,1250.9577,0.138017,-451.33864,-451.329844,-451.3289,-451.371865,33.259,-1599.736931605,-1609.325269125,-1618.808185133,-1483.469554049 -gdb_30994,[NH3+]CC1=C(O)[N-]C(=N)O1,2.02642,1.21721,0.76348,2.2971,76.43,-0.2405,-0.063,0.1775,1442.4014,0.12151,-471.229624,-471.219187,-471.218243,-471.266351,35.742,-1543.5993489561,-1551.269391463,-1560.159311466,-1436.2670720511 -gdb_30995,[NH3+]CC1=C([O-])NC(=O)O1,2.00417,1.2097,0.75737,1.2176,67.68,-0.2687,-0.0637,0.205,1432.7796,0.109334,-491.155079,-491.144696,-491.143752,-491.192031,34.743,-1509.0926290461,-1515.908004295,-1524.2049282931,-1408.6391057991 -gdb_30996,[NH3+]CC1=C([O-])OC(=O)O1,3.8521,0.89626,0.72988,3.8334,64.34,-0.2718,-0.0825,0.1893,1472.8974,0.097051,-511.027576,-511.017736,-511.016792,-511.063309,33.224,-1441.3542875141,-1447.621847406,-1455.3257753991,-1346.8733949291 -gdb_30997,C(c1c([nH]c(=O)[nH]1)O)O,2.38602,1.3438,0.89911,3.8404,65.22,-0.1954,0.027,0.2224,1219.8982,0.112556,-491.127119,-491.118217,-491.117273,-491.160975,32.216,-1491.5474774061,-1499.292193484,-1507.5891174821,-1389.1511862951 -gdb_30998,OCC1=C(O)OC(=N)O1,2.42008,1.40192,0.93268,2.8125,62.24,-0.2164,0.0218,0.2382,1182.9336,0.099588,-510.964444,-510.955902,-510.954957,-510.998126,30.513,-1401.7383893261,-1408.8204559,-1416.523756384,-1305.970475782 -gdb_30999,C(c1c(oc(=O)[nH]1)O)O,2.44176,1.3549,0.90884,3.1396,61.15,-0.2057,0.0294,0.2351,1195.3449,0.100151,-511.004307,-510.995568,-510.994624,-511.038345,30.861,-1426.7527805931,-1433.7112278941,-1441.4151558871,-1331.208260253 -gdb_31000,CC1=C(C[NH3+])C=C([O-])O1,1.71878,1.08682,0.67092,2.2072,83.87,-0.2153,-0.0637,0.1516,1651.0187,0.140769,-439.109297,-439.097172,-439.096228,-439.148071,40.782,-1765.3014162011,-1773.6905840221,-1783.766496035,-1646.4989022851 -gdb_31001,Cc1c(cc([nH]1)N)CO,2.41413,1.23164,0.85883,0.9538,81.89,-0.1752,0.0506,0.2258,1356.6405,0.159227,-419.23692,-419.226896,-419.225952,-419.272587,35.983,-1833.1150588131,-1843.711175787,-1854.380083805,-1705.625310301 -gdb_31002,Cc1c(cc(o1)N)CO,2.45185,1.25686,0.86739,0.3857,78.15,-0.1763,0.0376,0.2139,1326.6595,0.14685,-439.111673,-439.102054,-439.10111,-439.146455,34.698,-1766.7923775851,-1776.7540829601,-1786.8299949731,-1645.4848477411 -gdb_31003,Cc1c(cc([nH]1)O)CO,2.4018,1.24506,0.8573,1.0794,77.27,-0.1748,0.0531,0.2279,1329.7991,0.146641,-439.115584,-439.105805,-439.104861,-439.15068,35.271,-1769.2465652841,-1779.107869219,-1789.1837812321,-1648.1360732661 -gdb_31004,Cc1c(nc(o1)N)CO,3.15865,1.19042,0.88955,2.7767,72.61,-0.1988,0.0273,0.226,1272.473,0.136259,-455.184539,-455.175486,-455.174542,-455.218321,33.195,-1663.912277035,-1673.339972251,-1682.822888259,-1548.3546121581 -gdb_31005,Cc1c(nc([nH]1)O)CO,3.06386,1.17838,0.88329,2.6466,71.86,-0.1961,0.0395,0.2356,1273.7132,0.136452,-455.190169,-455.181137,-455.180193,-455.223962,33.235,-1667.4451527051,-1676.88602561,-1686.368941618,-1551.894390427 -gdb_31006,Cc1c(nc(o1)O)CO,3.1738,1.19238,0.8906,0.8655,67.81,-0.2144,0.0214,0.2358,1247.4437,0.124118,-475.062007,-475.053309,-475.052365,-475.095574,31.669,-1599.2932827421,-1608.055190909,-1616.9451109121,-1490.3382675631 -gdb_31007,CC1=CC(C[NH3+])=C([O-])O1,3.61932,1.13351,0.8869,3.3989,77.17,-0.1755,0.0448,0.2203,1309.7464,0.148569,-439.120747,-439.112013,-439.111068,-439.154052,32.719,-1772.4863942511,-1783.0034450911,-1793.078729595,-1650.252033614 -gdb_31008,Cc1cc(c([nH]1)C)CO,2.52282,1.18764,0.86132,1.8589,85.93,-0.1863,0.0445,0.2308,1391.3402,0.170048,-403.192516,-403.182291,-403.181347,-403.229386,36.255,-1953.8553205211,-1965.2144884391,-1976.476392462,-1820.743091369 -gdb_31009,Cc1cc(c(o1)C)CO,2.4273,1.24427,0.86264,1.3798,81.55,-0.2008,0.0265,0.2273,1365.8414,0.157669,-423.065661,-423.05586,-423.054916,-423.100913,34.843,-1886.523604821,-1897.2602838111,-1907.929191829,-1759.1336302401 -gdb_31010,Cc1cc(c([nH]1)N)CO,3.24328,1.1127,0.86543,1.9372,81.46,-0.1733,0.0475,0.2208,1349.5851,0.160205,-419.243051,-419.233538,-419.232594,-419.277184,35.378,-1836.962316492,-1847.8790905651,-1858.547998583,-1708.509969174 -gdb_31011,Cc1cc(c(o1)N)CO,3.34837,1.12932,0.88063,1.7246,77.75,-0.1754,0.0354,0.2107,1316.5389,0.147674,-439.11702,-439.107822,-439.106878,-439.150832,34.107,-1770.1476682081,-1780.373554872,-1790.449466885,-1648.231454634 -gdb_31012,Cc1cc(c([nH]1)O)CO,3.49738,1.11372,0.87166,1.5459,76.93,-0.1724,0.055,0.2273,1319.4241,0.148123,-439.124616,-439.115573,-439.114628,-439.158217,33.876,-1774.9142265721,-1785.237377131,-1795.312661635,-1652.865608599 -gdb_31013,CC1=NC(C[NH3+])=C([O-])O1,3.7915,0.86363,0.70912,1.0644,77.4,-0.2517,-0.0701,0.1816,1589.4134,0.131983,-455.197796,-455.187024,-455.18608,-455.234408,36.688,-1672.231163848,-1680.5801710931,-1690.063087101,-1558.449349441 -gdb_31014,Cc1c(nc([nH]1)C)CO,2.9933,1.16512,0.87852,3.8792,80.48,-0.2037,0.0298,0.2336,1340.7254,0.159283,-419.260218,-419.250514,-419.24957,-419.295125,34.772,-1847.734763495,-1858.5316833491,-1869.200591367,-1719.768108143 -gdb_31015,Cc1c(nc(o1)C)CO,3.11699,1.17419,0.8844,1.7384,76.19,-0.2212,0.009,0.2301,1314.2827,0.146755,-439.133624,-439.124205,-439.123261,-439.168203,33.481,-1780.566827644,-1790.6540348191,-1800.729946832,-1659.131913473 -gdb_31016,Cc1nc(c(o1)N)CO,3.29088,1.18087,0.90182,2.3396,73.43,-0.1915,0.0221,0.2136,1273.71,0.136197,-455.181439,-455.172387,-455.171443,-455.215278,32.98,-1661.9669991351,-1671.39532186,-1680.878237868,-1546.445102271 -gdb_31017,Cc1[nH]c(c(n1)CO)O,3.43994,1.16548,0.89514,2.1423,72.56,-0.1879,0.044,0.2319,1273.7908,0.136653,-455.187344,-455.178479,-455.177535,-455.220984,32.669,-1665.6724397801,-1675.218106688,-1684.701022696,-1550.025668625 -gdb_31018,CCc1cc([nH]c1C)C,2.44498,1.19455,0.86082,1.8489,92.55,-0.1818,0.0497,0.2315,1443.1306,0.193576,-367.273496,-367.263108,-367.262164,-367.309269,37.613,-2141.0042321901,-2154.0388491381,-2166.486745171,-1994.088687565 -gdb_31019,CCc1cc([nH]c1C)N,2.44532,1.20692,0.86319,1.5619,88.46,-0.1719,0.056,0.228,1407.0898,0.182631,-383.317788,-383.307499,-383.306555,-383.353548,37.36,-2020.193689474,-2032.4012495601,-2044.256149588,-1879.6473611991 -gdb_31020,CCc1cc([nH]c1C)O,2.45693,1.21217,0.86516,0.834,83.8,-0.1713,0.0624,0.2337,1377.9381,0.170075,-403.196553,-403.186526,-403.185581,-403.231686,36.648,-1956.388574354,-1967.8719890541,-1979.133265568,-1822.1863620691 -gdb_31021,CCc1c([nH]c(n1)O)C,2.30225,1.33308,0.8946,2.0793,79.54,-0.1905,0.0537,0.2441,1325.7395,0.159438,-419.269632,-419.260153,-419.259209,-419.304114,34.8,-1853.6421332211,-1864.5802426001,-1875.249150618,-1725.4087865441 -gdb_31022,CCc1cc(oc1C)C,2.46945,1.21386,0.87007,0.3131,88.28,-0.197,0.0297,0.2267,1415.6547,0.181163,-387.147165,-387.137135,-387.13619,-387.182589,36.161,-2074.001331206,-2086.3720436321,-2098.226316151,-1933.6043500731 -gdb_31023,CCc1c(oc(n1)C)C,2.33317,1.31797,0.89685,1.4115,83.87,-0.2158,0.0168,0.2326,1365.1663,0.169823,-403.213944,-403.204099,-403.203155,-403.249157,34.978,-1967.3015833731,-1978.8992047111,-1990.161108734,-1833.1495718081 -gdb_31024,CCc1cc(oc1C)N,2.48387,1.22955,0.87486,1.3256,84.83,-0.1735,0.0442,0.2178,1375.9211,0.170294,-403.19315,-403.183275,-403.182331,-403.228153,36.056,-1954.2531612271,-1965.831957295,-1977.093861318,-1819.9693727721 -gdb_31025,CCc1c(oc(n1)N)C,2.35464,1.33772,0.90445,1.7055,80.32,-0.1938,0.0362,0.23,1324.1897,0.159343,-419.264869,-419.255387,-419.254443,-419.29929,34.682,-1850.653307854,-1861.589534706,-1872.258442724,-1722.381683128 -gdb_31026,CCc1c(oc(n1)O)C,2.37054,1.33728,0.90586,2.8909,75.55,-0.2096,0.0291,0.2386,1300.6625,0.14684,-439.139524,-439.130275,-439.129331,-439.173827,33.452,-1784.2691307441,-1794.463014449,-1804.538926462,-1662.6610240891 -gdb_31027,CCc1cc([nH]c1N)C,2.47112,1.20033,0.8627,0.9805,88.09,-0.1829,0.054,0.2369,1416.1521,0.182606,-383.318716,-383.30836,-383.307416,-383.354861,37.26,-2020.776017826,-2032.941534809,-2044.796434837,-1880.4712805161 -gdb_31028,CCc1cc([nH]c1N)O,2.48352,1.21809,0.86702,0.3221,79.3,-0.1725,0.064,0.2364,1350.9866,0.159153,-419.241361,-419.231419,-419.230475,-419.276526,36.317,-1835.901826282,-1846.5493989941,-1857.2183070121,-1708.097068252 -gdb_31029,CCc1c([nH]c(n1)O)N,2.33665,1.33526,0.89835,1.5466,74.99,-0.1919,0.0544,0.2463,1297.2494,0.148405,-435.31387,-435.304385,-435.303441,-435.348663,34.525,-1732.797705019,-1742.8428690911,-1752.9187811041,-1611.1368876081 -gdb_31030,CCc1cc(oc1N)C,2.61788,1.19367,0.87686,1.2936,85.14,-0.1731,0.0423,0.2153,1386.2204,0.170241,-403.192641,-403.18274,-403.181796,-403.227835,35.955,-1953.933759146,-1965.4962399801,-1976.758144003,-1819.7698249101 -gdb_31031,CCc1c(oc(n1)C)N,2.36212,1.32896,0.89815,2.1672,80.88,-0.1904,0.0267,0.2171,1336.8434,0.158815,-419.258251,-419.248504,-419.247559,-419.293315,34.826,-1846.500453292,-1857.2703902591,-1867.9386707681,-1718.6323168531 -gdb_31032,CCc1cc(oc1N)N,2.52307,1.23583,0.87965,1.898,80.88,-0.1752,0.0435,0.2188,1347.0897,0.159481,-419.239275,-419.229618,-419.228674,-419.273853,35.694,-1834.5928425081,-1845.4192552851,-1856.0881633031,-1706.419736695 -gdb_31033,CCc1c(oc(n1)N)N,2.39641,1.34187,0.91089,2.6556,76.42,-0.1957,0.0352,0.231,1294.1488,0.148473,-435.310384,-435.30111,-435.300165,-435.344428,34.366,-1730.610208645,-1740.787777116,-1750.86306162,-1608.479386993 -gdb_31034,CCc1cc(oc1N)O,2.53991,1.23557,0.88056,1.9141,75.97,-0.1879,0.0389,0.2268,1321.8176,0.146926,-439.117456,-439.108022,-439.107078,-439.15183,34.685,-1770.421262132,-1780.499056672,-1790.5749686851,-1648.8577086161 -gdb_31035,CCc1c(oc(n1)O)N,2.41794,1.33888,0.91159,3.6493,71.68,-0.2119,0.0278,0.2397,1271.2241,0.135967,-455.18509,-455.176064,-455.17512,-455.218988,33.153,-1664.2580344941,-1673.702672453,-1683.185588461,-1548.7731606611 -gdb_31036,CCc1cc([nH]c1O)C,2.52995,1.19476,0.86478,0.6745,84.42,-0.1702,0.0576,0.2278,1394.8055,0.169997,-403.19667,-403.186609,-403.185665,-403.231824,36.617,-1956.461992907,-1967.924072301,-1979.185976324,-1822.2729583111 -gdb_31037,CCc1c([nH]c(n1)C)O,2.34675,1.31121,0.89068,2.326,80.24,-0.1863,0.0478,0.2341,1342.0376,0.158699,-419.260746,-419.250943,-419.249999,-419.295761,35.272,-1848.066088247,-1858.8008847101,-1869.4697927281,-1720.1672038671 -gdb_31038,CCc1cc([nH]c1O)N,2.54544,1.2009,0.86772,0.6119,79.85,-0.1677,0.0586,0.2264,1359.5531,0.15896,-419.240373,-419.230299,-419.229355,-419.276038,36.325,-1835.28184739,-1845.846588914,-1856.515496932,-1707.7908438601 -gdb_31039,CCc1cc([nH]c1O)O,2.5412,1.21134,0.86805,0.5403,75.33,-0.1608,0.0578,0.2187,1330.7576,0.146216,-439.118055,-439.108126,-439.107182,-439.153057,35.86,-1770.7971400231,-1780.5643176081,-1790.6402296211,-1649.627662159 -gdb_31040,CCc1c([nH]c(n1)O)O,2.37699,1.33036,0.89849,1.2467,71.36,-0.1797,0.0525,0.2322,1277.0949,0.135684,-455.189846,-455.180554,-455.17961,-455.224089,33.887,-1667.2424672981,-1676.520187863,-1686.0031038711,-1551.9740840701 -gdb_31041,CCc1cc(oc1O)N,2.60349,1.21326,0.8795,1.8802,76.32,-0.1858,0.0372,0.223,1333.1555,0.146646,-439.115839,-439.106185,-439.10524,-439.150768,34.803,-1769.4065800791,-1779.346322639,-1789.421607143,-1648.1912940581 -gdb_31042,Cc1cc(c([nH]1)C)NC,2.28194,1.31503,0.84872,1.4309,89.99,-0.1584,0.0517,0.2101,1410.7195,0.182088,-383.309625,-383.299227,-383.298282,-383.345282,37.365,-2015.071333507,-2027.210495112,-2039.064767631,-1874.460371805 -gdb_31043,Cc1c(nc([nH]1)C)NC,2.1766,1.43669,0.88122,2.8421,85.81,-0.1649,0.0406,0.2055,1355.4754,0.17075,-399.377948,-399.367654,-399.36671,-399.413999,36.105,-1909.34045957,-1920.6557018581,-1931.917605881,-1775.354110381 -gdb_31044,Cc1c(cc([nH]1)N)NC,2.30533,1.32004,0.85262,0.6357,85.64,-0.1559,0.0566,0.2125,1374.9622,0.171248,-399.353873,-399.343599,-399.342654,-399.389375,37.014,-1894.233180395,-1905.560972863,-1916.822249377,-1759.902328765 -gdb_31045,Cc1c(cc([nH]1)O)NC,2.31236,1.32803,0.8538,0.8381,81.11,-0.1521,0.0654,0.2175,1346.8435,0.158567,-419.232373,-419.222271,-419.221327,-419.267483,36.462,-1830.26177539,-1840.808946662,-1851.47785468,-1702.4225043651 -gdb_31046,Cc1c(nc([nH]1)O)NC,2.24081,1.43384,0.89388,1.8368,77.21,-0.1626,0.0612,0.2238,1290.4417,0.147872,-435.307917,-435.298257,-435.297313,-435.342773,34.62,-1729.062143942,-1738.997493939,-1749.073405952,-1607.440859598 -gdb_31047,Cc1cc(c(o1)C)NC,2.39829,1.29284,0.86566,1.1226,85.93,-0.1742,0.0337,0.2079,1382.2043,0.169722,-403.183244,-403.173151,-403.172207,-403.218983,35.808,-1948.037057073,-1959.4790561791,-1970.740960202,-1814.215115242 -gdb_31048,Cc1c(nc(o1)C)NC,2.27212,1.41364,0.89463,1.4252,81.84,-0.181,0.0202,0.2013,1330.238,0.158382,-419.252456,-419.242487,-419.241543,-419.288038,34.671,-1842.864038637,-1853.494668606,-1864.163576624,-1715.32095186 -gdb_31049,Cc1c(cc(o1)N)NC,2.42184,1.30687,0.87136,1.9506,82.36,-0.16,0.0504,0.2104,1342.7242,0.158921,-419.229388,-419.219487,-419.218543,-419.264513,35.695,-1828.388661025,-1839.0619616061,-1849.730869624,-1700.558802635 -gdb_31050,Cc1c(nc(o1)N)NC,2.30189,1.43106,0.90354,0.8633,78.11,-0.1694,0.0431,0.2125,1289.5262,0.147986,-435.303592,-435.294034,-435.29309,-435.338179,34.334,-1726.348167517,-1736.3475234321,-1746.423435445,-1604.558083252 -gdb_31051,Cc1c(nc(o1)O)NC,2.31707,1.43035,0.90357,2.6537,73.44,-0.1797,0.0373,0.217,1267.3891,0.135524,-455.178465,-455.16915,-455.168206,-455.212924,33.094,-1660.1007873691,-1669.364075227,-1678.846991235,-1544.967946085 -gdb_31052,CNc1c([nH]c(n1)O)N,2.30848,1.42286,0.90001,2.6567,73.36,-0.1624,0.0614,0.2238,1260.2204,0.137303,-451.35283,-451.343572,-451.342628,-451.386697,34.12,-1608.641284315,-1617.939712677,-1627.422628685,-1492.7767675371 -gdb_31053,Cc1cc(c(o1)N)NC,2.47232,1.28894,0.87197,0.7254,81.97,-0.1734,0.0331,0.2064,1351.5762,0.159281,-419.231203,-419.221512,-419.220568,-419.265825,35.214,-1829.52758986,-1840.332667331,-1851.001575349,-1701.382094443 -gdb_31054,Cc1nc(c(o1)N)NC,2.33811,1.406,0.90143,1.8777,77.86,-0.1809,0.02,0.2009,1299.6429,0.147922,-435.299437,-435.28989,-435.288946,-435.334038,34.103,-1723.740867622,-1733.747126136,-1743.823038149,-1601.959568483 -gdb_31055,CNc1cc(oc1N)N,2.49496,1.30285,0.87736,1.9733,78.46,-0.1597,0.0503,0.21,1312.3623,0.148497,-435.277586,-435.268106,-435.267162,-435.311736,35.083,-1710.029168463,-1720.07747008,-1730.153382093,-1587.964862765 -gdb_31056,CNc1c(oc(n1)N)N,2.36041,1.42732,0.90978,1.8066,74.25,-0.1693,0.0434,0.2127,1258.9962,0.137553,-451.351165,-451.342032,-451.341087,-451.384906,33.749,-1607.59648183,-1616.973348817,-1626.455637316,-1491.652898918 -gdb_31057,CNc1c(oc(n1)O)N,2.3759,1.42601,0.90963,3.2412,69.63,-0.1796,0.0377,0.2173,1237.1122,0.125065,-471.226214,-471.217326,-471.216382,-471.259817,32.538,-1541.4595432661,-1550.101597214,-1558.991517217,-1432.166928245 -gdb_31058,Cc1cc(c([nH]1)O)NC,2.36416,1.30623,0.85629,1.0018,81.49,-0.1579,0.0549,0.2127,1359.4691,0.158561,-419.231032,-419.220946,-419.220002,-419.266382,36.215,-1829.4202858211,-1839.977497237,-1850.646405255,-1701.731616956 -gdb_31059,Cc1[nH]c(c(n1)NC)O,2.52191,1.31831,0.91277,1.5176,76.73,-0.1862,0.0465,0.2327,1294.1582,0.148174,-435.301214,-435.291813,-435.290868,-435.335607,34.039,-1724.855951115,-1734.953825943,-1745.029110447,-1602.944130104 -gdb_31060,CNc1cc([nH]c1O)N,2.39439,1.30895,0.86093,1.1336,77.28,-0.1549,0.0571,0.2121,1323.5605,0.147754,-435.274959,-435.265026,-435.264082,-435.310193,35.825,-1708.38070232,-1718.14474236,-1728.220654373,-1586.996616378 -gdb_31061,CNc1c([nH]c(n1)N)O,2.54083,1.33201,0.91931,1.5406,72.69,-0.1739,0.0588,0.2327,1255.8826,0.137524,-451.348763,-451.339596,-451.338651,-451.382585,33.76,-1606.089205212,-1615.444736893,-1624.9270253921,-1490.196450529 -gdb_31062,CNc1cc([nH]c1O)O,2.42851,1.30438,0.86464,0.5126,72.75,-0.1542,0.062,0.2162,1295.0454,0.135245,-455.152863,-455.143215,-455.142271,-455.187345,35.101,-1644.035301951,-1653.089629312,-1662.57254532,-1528.916893374 -gdb_31063,CNc1c([nH]c(n1)O)O,2.29724,1.43616,0.89943,1.4359,68.81,-0.1638,0.0564,0.2202,1239.3251,0.124628,-471.226893,-471.217773,-471.216828,-471.260782,33.243,-1541.8856218771,-1550.382093737,-1559.2713862311,-1432.77247443 -gdb_31064,Cc1cc(c(o1)O)NC,2.51405,1.28438,0.87555,0.5963,77.69,-0.1736,0.0338,0.2074,1329.5892,0.146466,-439.105451,-439.095832,-439.094888,-439.140298,34.447,-1762.888016587,-1772.849721962,-1782.9256339751,-1641.621274828 -gdb_31065,CNc1cc(oc1O)N,2.52479,1.3021,0.88029,1.0378,73.88,-0.1602,0.0494,0.2096,1290.5867,0.135755,-455.150727,-455.141344,-455.1404,-455.185026,34.225,-1642.6949427271,-1651.915559973,-1661.398475981,-1527.461700003 -gdb_31066,CNc1c(oc(n1)N)O,2.38155,1.42833,0.91201,1.0004,69.78,-0.17,0.0414,0.2114,1237.1401,0.124788,-471.222977,-471.213954,-471.21301,-471.256782,32.864,-1539.4282966331,-1547.985636866,-1556.875556869,-1430.26243843 -gdb_31067,CNc1c(oc(n1)O)O,2.3951,1.42892,0.91237,2.4043,65.21,-0.1805,0.0364,0.2169,1214.7657,0.112288,-491.097668,-491.088885,-491.087941,-491.131326,31.663,-1473.0667098471,-1480.886099496,-1489.183023494,-1370.546171954 -gdb_31068,Cc1cc(c([nH]1)C)OC,2.34448,1.33399,0.86404,1.4827,86.04,-0.1689,0.0486,0.2175,1373.0308,0.169585,-403.186055,-403.17581,-403.174866,-403.221839,36.201,-1949.8009848721,-1961.14760261,-1972.409506633,-1816.007280946 -gdb_31069,Cc1c(nc([nH]1)C)OC,2.23724,1.45812,0.89764,2.6039,81.82,-0.1788,0.036,0.2147,1318.147,0.15842,-419.256008,-419.245977,-419.245033,-419.291881,34.799,-1845.092950605,-1855.684675016,-1866.353583034,-1717.7324689471 -gdb_31070,Cc1c(cc([nH]1)N)OC,2.3682,1.33889,0.86801,1.6124,81.69,-0.1659,0.0532,0.219,1337.674,0.15873,-419.230259,-419.220124,-419.21918,-419.265993,35.84,-1828.935221364,-1839.461684839,-1850.130592857,-1701.4875159551 -gdb_31071,Cc1c(nc([nH]1)N)OC,2.2516,1.4788,0.90437,2.6495,77.95,-0.1671,0.0495,0.2166,1279.5925,0.147794,-435.3041,-435.294365,-435.293421,-435.339025,34.558,-1726.666942089,-1736.555228911,-1746.631140924,-1605.0889558661 -gdb_31072,Cc1c(cc([nH]1)O)OC,2.37582,1.34772,0.86933,1.4805,77.24,-0.1612,0.0652,0.2264,1309.2962,0.14611,-439.108566,-439.098671,-439.097727,-439.143613,35.271,-1764.842707122,-1774.631220013,-1784.707132026,-1643.701467163 -gdb_31073,Cc1c(nc([nH]1)O)OC,2.26511,1.48254,0.90624,1.3243,73.08,-0.1736,0.0559,0.2296,1253.9094,0.135526,-455.185322,-455.175931,-455.174987,-455.220002,33.374,-1664.403616582,-1673.6192137561,-1683.102129764,-1549.4094547871 -gdb_31074,Cc1cc(c(o1)C)OC,2.40801,1.3397,0.87496,1.507,82.01,-0.1842,0.0277,0.2119,1345.8869,0.157267,-423.058243,-423.0484,-423.047456,-423.093535,34.655,-1881.8687430591,-1892.5790666711,-1903.247974689,-1754.503868838 -gdb_31075,Cc1c(nc(o1)C)OC,2.29589,1.46101,0.90805,0.5158,77.8,-0.1958,0.0133,0.2091,1292.7211,0.14597,-439.128789,-439.119062,-439.118118,-439.16425,33.434,-1777.5328216291,-1787.4267560321,-1797.502668045,-1656.651370396 -gdb_31076,Cc1c(cc(o1)N)OC,2.42837,1.35572,0.8806,2.2354,78.45,-0.1659,0.0452,0.2112,1306.9128,0.146383,-439.1044,-439.094694,-439.09375,-439.139349,34.588,-1762.2285046281,-1772.1356167201,-1782.211528733,-1641.025768787 -gdb_31077,Cc1c(nc(o1)N)OC,2.31651,1.48452,0.91593,1.7304,74.07,-0.1793,0.0367,0.216,1252.8946,0.135453,-455.179767,-455.170381,-455.169436,-455.21454,33.188,-1660.9178040871,-1670.1365388061,-1679.6188273051,-1545.982000629 -gdb_31078,Cc1c(nc(o1)O)OC,2.32097,1.49017,0.91796,1.2412,69.28,-0.192,0.0319,0.2239,1228.8301,0.123294,-475.056949,-475.047916,-475.046972,-475.09152,31.683,-1596.1193422201,-1604.671034872,-1613.560954875,-1487.794346077 -gdb_31079,Cc1cc(c([nH]1)N)OC,2.37269,1.33723,0.86849,0.5239,81.29,-0.1709,0.053,0.2239,1343.8453,0.158879,-419.230312,-419.22024,-419.219296,-419.265759,35.735,-1828.9684793411,-1839.534475883,-1850.203383901,-1701.3406788491 -gdb_31080,Cc1[nH]c(c(n1)OC)N,2.25607,1.46395,0.9021,1.5488,77.02,-0.1811,0.0399,0.2211,1288.8593,0.147715,-435.299722,-435.289871,-435.288926,-435.335228,34.353,-1723.919707687,-1733.735203465,-1743.810487969,-1602.706304193 -gdb_31081,COc1cc([nH]c1N)N,2.39688,1.34299,0.87255,1.3771,77.04,-0.1657,0.0588,0.2246,1308.2408,0.148008,-435.274162,-435.264215,-435.263271,-435.309401,35.445,-1707.880577647,-1717.635832561,-1727.711744574,-1586.49962925 -gdb_31082,COc1c([nH]c(n1)N)N,2.2704,1.48493,0.90883,1.6525,73.12,-0.1684,0.0544,0.2227,1250.3756,0.137071,-451.347726,-451.338188,-451.337244,-451.382219,34.157,-1605.438478379,-1614.561204221,-1624.044120229,-1489.966782235 -gdb_31083,COc1cc([nH]c1N)O,2.40376,1.35104,0.87372,1.4745,72.53,-0.1628,0.0696,0.2324,1280.409,0.135408,-455.152422,-455.142746,-455.141801,-455.186969,34.84,-1643.758570482,-1652.795327591,-1662.27761609,-1528.68094999 -gdb_31084,COc1c([nH]c(n1)O)N,2.28472,1.48863,0.91089,0.2027,68.39,-0.1757,0.06,0.2357,1224.7053,0.124742,-471.228988,-471.219779,-471.218835,-471.263237,32.996,-1543.2002532321,-1551.6408767911,-1560.5307967941,-1434.3130090251 -gdb_31085,Cc1cc(c(o1)N)OC,2.6664,1.27175,0.8991,0.5583,78.11,-0.1739,0.0371,0.211,1308.3368,0.146432,-439.101933,-439.092293,-439.091348,-439.13681,34.326,-1760.680439925,-1770.628967611,-1780.704252115,-1639.432523436 -gdb_31086,Cc1nc(c(o1)N)OC,2.31015,1.47328,0.91434,1.5583,73.74,-0.1981,0.0128,0.2109,1262.6527,0.134991,-455.171502,-455.161995,-455.161051,-455.206369,33.217,-1655.731442202,-1664.874248332,-1674.35716434,-1540.8546245901 -gdb_31087,COc1cc(oc1N)N,2.44166,1.36675,0.88633,2.4182,74.46,-0.1676,0.0449,0.2125,1277.5736,0.135539,-455.147566,-455.138161,-455.137217,-455.181769,34.297,-1640.711386778,-1649.918198826,-1659.401114834,-1525.41790319 -gdb_31088,COc1c(oc(n1)N)N,2.33078,1.49699,0.9222,2.4441,70.16,-0.1812,0.0367,0.2179,1222.9329,0.124591,-471.223152,-471.214071,-471.213127,-471.257127,32.929,-1539.5381107081,-1548.059055419,-1556.948975422,-1430.478929035 -gdb_31089,COc1c(oc(n1)O)N,2.34999,1.49407,0.92331,2.469,65.56,-0.1944,0.0303,0.2247,1200.522,0.112148,-491.098179,-491.089378,-491.088434,-491.131921,31.667,-1473.3873669461,-1481.195461433,-1489.4923854311,-1370.919539809 -gdb_31090,Cc1cc(c([nH]1)O)OC,2.64066,1.25862,0.88947,1.0936,77.1,-0.1686,0.0582,0.2269,1314.7795,0.146299,-439.106807,-439.097064,-439.09612,-439.141608,34.958,-1763.7389187911,-1773.62281305,-1783.698725063,-1642.4433116181 -gdb_31091,Cc1[nH]c(c(n1)OC)O,2.31132,1.45178,0.90177,1.4294,73.45,-0.1689,0.0432,0.2121,1267.8802,0.134796,-455.174539,-455.164738,-455.163794,-455.21156,33.847,-1657.637187035,-1666.595505519,-1676.078421527,-1544.112023809 -gdb_31092,COc1cc([nH]c1O)N,2.67364,1.26041,0.89344,1.3805,72.46,-0.1697,0.0596,0.2293,1279.979,0.135324,-455.150637,-455.140931,-455.139987,-455.185836,34.602,-1642.6384669171,-1651.6563987561,-1661.1393147641,-1527.9699822931 -gdb_31093,COc1c([nH]c(n1)N)O,2.43673,1.41361,0.91998,2.1692,69.13,-0.1671,0.0542,0.2213,1226.8474,0.124388,-471.221559,-471.21223,-471.211286,-471.255817,33.381,-1538.5384888711,-1546.90381135,-1555.793731353,-1429.656892245 -gdb_31094,COc1cc([nH]c1O)O,2.6809,1.26856,0.89547,1.3051,68.04,-0.1604,0.0693,0.2297,1250.4084,0.122479,-475.027858,-475.018242,-475.017298,-475.062382,34.267,-1577.864477901,-1586.050332806,-1594.940252809,-1469.509988835 -gdb_31095,COc1c([nH]c(n1)O)O,2.46284,1.4128,0.92349,0.9709,64.27,-0.1729,0.0652,0.2381,1200.1722,0.112039,-491.102395,-491.09339,-491.092446,-491.136263,32.317,-1476.0329448901,-1483.713027541,-1492.0099515391,-1373.6441838871 -gdb_31096,Cc1cc(c(o1)O)OC,3.39816,1.1884,0.89236,1.4519,73.23,-0.1854,0.032,0.2174,1285.5102,0.133784,-458.978043,-458.968613,-458.967668,-459.012761,33.476,-1695.2092884101,-1704.4010402421,-1713.8833287411,-1580.599162123 -gdb_31097,COc1cc(oc1O)N,2.48257,1.36133,0.88761,2.3514,70.03,-0.1671,0.0451,0.2122,1256.8403,0.122784,-475.022106,-475.012756,-475.011812,-475.056618,33.397,-1574.2550461331,-1582.607818432,-1591.497738435,-1465.893026959 -gdb_31098,COc1c(oc(n1)N)O,2.36519,1.49071,0.92321,1.7713,65.81,-0.1807,0.0359,0.2165,1202.1551,0.111892,-491.096316,-491.087324,-491.08638,-491.130686,31.949,-1472.2183176791,-1479.906557947,-1488.203481945,-1370.144566194 -gdb_31099,c1c(c([nH]c1O)N)CO,3.27239,1.12335,0.87051,1.5973,72.44,-0.1661,0.053,0.2191,1282.9545,0.136665,-455.164819,-455.155615,-455.154671,-455.198485,34.42,-1651.5377995551,-1660.870740912,-1670.35365692,-1535.907343634 -gdb_31100,C(c1c([nH]c(n1)O)N)O,3.29092,1.17673,0.88936,2.6007,68.09,-0.1779,0.0493,0.2272,1239.2503,0.125849,-471.235051,-471.226312,-471.225368,-471.268264,32.754,-1547.004840299,-1555.740393088,-1564.630313091,-1437.467496768 -gdb_31101,C(c1c(oc(n1)O)N)O,3.35464,1.19734,0.90614,1.8268,64.39,-0.1886,0.0342,0.2228,1208.7629,0.113503,-491.107867,-491.099465,-491.098521,-491.140882,31.205,-1479.466674138,-1487.525144716,-1495.822068714,-1376.542647958 -gdb_31102,c1c(c([nH]c1N)N)CO,3.30705,1.11477,0.86712,2.254,77.04,-0.1643,0.0548,0.219,1313.4561,0.14921,-435.286038,-435.276547,-435.275603,-435.320312,35.199,-1715.3328745311,-1725.374273549,-1735.450185562,-1593.346379949 -gdb_31103,c1c(c(oc1N)N)CO,2.48351,1.259,0.8734,3.1066,73.63,-0.1822,0.0334,0.2156,1294.9824,0.136258,-455.160259,-455.150901,-455.149957,-455.194528,34.291,-1648.6763585151,-1657.912663486,-1667.395579494,-1533.424290521 -gdb_31104,c1c(c([nH]c1N)O)CO,3.5305,1.11723,0.87502,1.8796,72.33,-0.1711,0.0579,0.229,1283.2738,0.13712,-455.16823,-455.159192,-455.158248,-455.202241,33.567,-1653.6782327541,-1663.115340605,-1672.598256613,-1538.264267438 -gdb_31105,c1c(c(oc1N)O)CO,2.56837,1.23199,0.87426,3.6836,69.1,-0.1964,0.0301,0.2265,1280.484,0.123479,-475.037,-475.027724,-475.02678,-475.071446,33.357,-1583.601165179,-1592.000373144,-1600.890293147,-1475.197730411 -gdb_31106,C(c1c(oc(n1)N)N)O,3.33609,1.19486,0.90462,3.3495,69.17,-0.1769,0.0386,0.2155,1234.3808,0.12565,-471.229851,-471.221069,-471.220124,-471.263163,32.657,-1543.741793499,-1552.450363401,-1561.339655895,-1434.266573359 -gdb_31107,NC1=C(C[NH3+])C=C([O-])O1,3.60952,0.75554,0.62744,7.6132,81.01,-0.1929,-0.0247,0.1682,1721.4313,0.130704,-455.183607,-455.171828,-455.170884,-455.223069,39.789,-1663.327438647,-1671.0445443291,-1680.527460337,-1551.33402489 -gdb_31108,C(c1c(oc(n1)O)N)N,3.22538,1.18979,0.8934,4.774,67.16,-0.2152,0.0211,0.2363,1246.4433,0.125542,-471.22439,-471.215567,-471.214623,-471.258093,32.445,-1540.3149668501,-1548.997808883,-1557.887728886,-1431.085102729 -gdb_31109,NC1=CC(C[NH3+])=C([O-])O1,3.78166,0.83842,0.6891,3.6947,80.59,-0.1993,-0.049,0.1504,1609.7769,0.13254,-455.185056,-455.174211,-455.173266,-455.221717,37.933,-1664.236699188,-1672.5398982761,-1682.022186775,-1550.485632722 -gdb_31110,NC1=NC(C[NH3+])=C([O-])O1,3.837,0.86568,0.70917,2.8671,74.88,-0.2258,-0.0549,0.1708,1553.3212,0.121365,-471.256713,-471.246129,-471.245185,-471.293028,36.636,-1560.597940257,-1568.1757389411,-1577.065658944,-1453.007129644 -gdb_31111,[NH3+]CC1=C([O-])OC(O)=C1,3.80736,0.83856,0.6897,1.3769,74.41,-0.2139,-0.0584,0.1555,1581.5574,0.120079,-475.061133,-475.050524,-475.04958,-475.097644,36.604,-1598.7448398761,-1606.3075783441,-1615.1974983471,-1491.6372111931 -gdb_31112,[NH3+]CC1=C([O-])OC(O)=N1,1.97939,1.20958,0.75376,2.6739,69.03,-0.2473,-0.0672,0.1801,1439.1284,0.109105,-491.128171,-491.117961,-491.117017,-491.164393,34.976,-1492.2076168741,-1499.1315511801,-1507.4284751781,-1391.2960120571 -gdb_31113,c1c(c([nH]c1O)O)CO,3.54782,1.12315,0.87493,1.9593,67.81,-0.1631,0.0577,0.2208,1253.6561,0.12443,-475.045498,-475.036668,-475.035724,-475.078768,33.08,-1588.9337366611,-1597.6128136401,-1606.5027336431,-1479.792351309 -gdb_31114,C(c1c([nH]c(n1)O)O)O,3.49059,1.18045,0.90117,1.2513,63.58,-0.1812,0.0522,0.2334,1207.0701,0.113693,-491.115928,-491.107624,-491.10668,-491.148728,31.268,-1484.5250241871,-1492.644990647,-1500.941914645,-1381.4660835721 -gdb_31115,CC1=C(C[NH3+])C([O-])=CO1,2.342,1.54211,0.96604,3.8633,76.03,-0.1888,0.0284,0.2172,1205.5501,0.148553,-439.113465,-439.104657,-439.103712,-439.146919,33.012,-1767.9168737131,-1778.3874888871,-1788.462773391,-1645.7760119171 -gdb_31116,Cc1c(c(c[nH]1)N)CO,2.14315,1.58942,0.96428,3.2115,80.52,-0.1711,0.0459,0.217,1226.3211,0.160109,-419.239978,-419.23038,-419.229436,-419.274141,35.835,-1835.0339813351,-1845.8974171431,-1856.5663251611,-1706.600459287 -gdb_31117,Cc1c(c(co1)N)CO,2.19424,1.58013,0.96973,1.3925,76.12,-0.1881,0.0257,0.2138,1205.903,0.147893,-439.111349,-439.102187,-439.101243,-439.145087,34.168,-1766.5890646691,-1776.837541657,-1786.9134536701,-1644.626415429 -gdb_31118,Cc1c(c(c[nH]1)O)CO,2.27101,1.55748,0.96222,3.5528,76.19,-0.1821,0.0402,0.2223,1204.1706,0.14806,-439.119976,-439.110836,-439.109892,-439.153748,34.15,-1772.0025848121,-1782.264866998,-1792.3407790111,-1650.061270878 -gdb_31119,Cc1c(c(co1)O)CO,2.33087,1.54683,0.96733,2.6094,71.94,-0.1996,0.0189,0.2185,1184.2351,0.135745,-458.989975,-458.981219,-458.980275,-459.023431,32.531,-1702.6967257981,-1712.311418696,-1721.7943347041,-1587.294683153 -gdb_31120,Cc1c[nH]c(c1CO)C,2.00392,1.62303,0.94832,2.6633,83.71,-0.1931,0.0401,0.2331,1266.4358,0.170756,-403.193088,-403.183209,-403.182264,-403.227757,36.116,-1954.2142556691,-1965.790541701,-1977.051818215,-1819.720879208 -gdb_31121,Cc1c[nH]c(c1CO)N,2.1327,1.59894,0.95305,2.5703,80.05,-0.1699,0.0531,0.2229,1232.4108,0.160164,-419.23999,-419.230456,-419.229512,-419.273929,35.701,-1835.041511443,-1845.945107827,-1856.614015845,-1706.467427379 -gdb_31122,Cc1c[nH]c(c1CO)O,2.25446,1.57521,0.95793,1.373,75.26,-0.1768,0.0554,0.2321,1206.1488,0.148107,-439.122595,-439.113549,-439.112605,-439.156108,34.015,-1773.646030883,-1783.967298915,-1794.043210928,-1651.542192118 -gdb_31123,Cc1coc(c1CO)C,2.04126,1.61931,0.94543,1.2441,79.25,-0.2086,0.0197,0.2284,1250.7078,0.158211,-423.063397,-423.053783,-423.052839,-423.098081,34.695,-1885.1029244451,-1895.956947618,-1906.625855636,-1757.356524752 -gdb_31124,Cc1coc(c1CO)N,2.13794,1.61676,0.96125,1.5724,75.9,-0.1801,0.0377,0.2178,1210.9794,0.147815,-439.113357,-439.104199,-439.103255,-439.147011,34.201,-1767.8491027411,-1778.100089765,-1788.176001778,-1645.833742745 -gdb_31125,CC1=COC([O-])=C1C[NH3+],2.29316,1.58129,0.96263,3.8312,75.03,-0.1809,0.0473,0.2282,1206.9799,0.148642,-439.117062,-439.108342,-439.107398,-439.150301,32.801,-1770.174023586,-1780.699859552,-1790.775771565,-1647.898247355 -gdb_31126,CCc1c(c[nH]c1C)C,1.83707,1.69848,0.95615,1.7101,90.8,-0.1863,0.0527,0.2391,1314.5442,0.193569,-367.271002,-367.260628,-367.259684,-367.306559,37.711,-2139.4392247441,-2152.4826268181,-2164.930522851,-1992.3881381751 -gdb_31127,CCc1c([nH]cc1N)C,1.94837,1.65642,0.96404,1.8457,87.39,-0.1692,0.0556,0.2247,1280.194,0.182657,-383.314914,-383.30462,-383.303676,-383.350426,37.655,-2018.390228608,-2030.5946511491,-2042.449551177,-1877.6882781011 -gdb_31128,CCc1c([nH]cc1O)C,1.93403,1.67269,0.96602,2.0227,83.13,-0.1789,0.05,0.2289,1259.3109,0.169859,-403.192917,-403.182698,-403.181753,-403.228636,36.81,-1954.1069516301,-1965.4698846021,-1976.731161116,-1820.2724596191 -gdb_31129,CCc1c(coc1C)C,1.88365,1.67569,0.95986,0.8028,86.36,-0.2024,0.0305,0.2329,1296.0327,0.181331,-387.142633,-387.132654,-387.131709,-387.177662,36.163,-2071.157460418,-2083.5601758031,-2095.414448322,-1930.5126132301 -gdb_31130,CCc1c(occ1N)C,1.9201,1.68367,0.96668,1.4569,83.01,-0.1862,0.0346,0.2208,1263.6549,0.170387,-403.186787,-403.176898,-403.175954,-403.221676,36.066,-1950.26032146,-1961.8303324021,-1973.092236425,-1815.9049969791 -gdb_31131,CCc1c(c[nH]c1N)C,1.86226,1.69845,0.95868,1.0864,86.52,-0.1848,0.0575,0.2422,1286.4369,0.182718,-383.316234,-383.305968,-383.305024,-383.35169,37.329,-2019.218540488,-2031.4405332811,-2043.295433309,-1878.4814494771 -gdb_31132,CCc1c(c[nH]c1N)N,1.97321,1.65922,0.96684,1.3747,83.04,-0.1705,0.0592,0.2298,1251.5981,0.171871,-399.360185,-399.350074,-399.34913,-399.395179,37.214,-1898.194017203,-1909.624093638,-1920.885997661,-1763.544391001 -gdb_31133,CCc1c(c[nH]c1N)O,1.95779,1.67537,0.96873,2.1036,78.86,-0.1797,0.0528,0.2325,1231.0796,0.159218,-419.23793,-419.227973,-419.227029,-419.272826,36.331,-1833.748842903,-1844.3870029801,-1855.0559109981,-1705.7752849521 -gdb_31134,CCc1c(coc1N)C,1.89648,1.69472,0.96422,0.4969,82.49,-0.1993,0.0319,0.2312,1266.8835,0.170339,-403.188838,-403.178885,-403.177941,-403.224069,35.879,-1951.547342419,-1963.077192785,-1974.339096808,-1817.406626016 -gdb_31135,CCc1c(coc1N)N,1.92649,1.70627,0.9681,2.0046,79.38,-0.1709,0.0478,0.2187,1236.0938,0.159257,-419.233287,-419.223334,-419.222389,-419.268624,36.072,-1830.8353186161,-1841.4759887291,-1852.1442692381,-1703.138492134 -gdb_31136,CCc1c(coc1N)O,1.95426,1.70354,0.97676,2.8367,75.38,-0.1752,0.0466,0.2218,1209.4408,0.146683,-439.110148,-439.100451,-439.099507,-439.145192,35.094,-1765.83542636,-1775.7481860331,-1785.8240980461,-1644.6923038741 -gdb_31137,CCc1c(c[nH]c1O)C,1.86886,1.70892,0.9613,0.6697,82.45,-0.1745,0.0554,0.2299,1263.7768,0.169954,-403.194574,-403.184501,-403.183556,-403.229545,36.778,-1955.146734043,-1966.6012833291,-1977.862559843,-1820.8428653 -gdb_31138,CCc1c(c[nH]c1O)N,1.98571,1.66716,0.96978,1.0507,78.92,-0.1635,0.056,0.2196,1228.2523,0.159008,-419.23857,-419.228551,-419.227607,-419.273153,36.771,-1834.150448663,-1844.749703182,-1855.4186112,-1705.980480395 -gdb_31139,CCc1c(c[nH]c1O)O,1.97947,1.67692,0.97173,1.9251,74.76,-0.171,0.0448,0.2158,1207.7498,0.146139,-439.11601,-439.106007,-439.105063,-439.150985,35.973,-1769.5138841181,-1779.234626037,-1789.31053805,-1648.327463511 -gdb_31140,Cc1c[nH]c(c1NC)C,1.84148,1.79653,0.97862,1.2548,87.42,-0.1805,0.0541,0.2347,1270.4341,0.182308,-383.307001,-383.296684,-383.295739,-383.342554,37.131,-2013.424749891,-2025.6147397251,-2037.469012244,-1872.748527253 -gdb_31141,Cc1c(c(c[nH]1)N)NC,1.86154,1.81356,0.98279,1.958,83.93,-0.1741,0.0566,0.2306,1240.5337,0.171423,-399.350774,-399.340577,-399.339633,-399.385758,37.018,-1892.288530004,-1903.664640665,-1914.926544688,-1757.632628712 -gdb_31142,Cc1c(c(c[nH]1)O)NC,1.92249,1.78209,0.99071,2.4065,79.79,-0.1817,0.0527,0.2344,1215.2984,0.158847,-419.228733,-419.218707,-419.217763,-419.264098,36.17,-1827.97764263,-1838.572504586,-1849.241412604,-1700.2983864 -gdb_31143,Cc1coc(c1NC)C,1.85271,1.80323,0.98118,1.4326,83.14,-0.1926,0.0314,0.224,1253.0207,0.169943,-403.177786,-403.167768,-403.166824,-403.213311,35.628,-1944.6121129511,-1956.1011752321,-1967.363079255,-1810.655884194 -gdb_31144,Cc1c(c(co1)N)NC,2.01953,1.71202,0.98884,2.1399,79.69,-0.1872,0.0351,0.2223,1219.0696,0.159332,-419.221383,-419.211746,-419.210802,-419.255582,35.424,-1823.36545148,-1834.204414437,-1844.873322455,-1694.954519756 -gdb_31145,Cc1coc(c1NC)N,1.92126,1.77615,0.98589,1.5341,79.69,-0.1763,0.0451,0.2214,1222.4922,0.159314,-419.225186,-419.215513,-419.214569,-419.25972,35.282,-1825.751868207,-1836.56824084,-1847.237148858,-1697.551151998 -gdb_31146,CNc1c(coc1N)N,2.01766,1.74888,0.99436,2.6778,76.18,-0.1687,0.0525,0.2212,1187.6658,0.148568,-435.269384,-435.259932,-435.258988,-435.303299,35.189,-1704.882339645,-1714.948211514,-1725.024123527,-1582.670569332 -gdb_31147,Cc1c[nH]c(c1NC)O,1.92594,1.76978,0.98009,0.3871,79.08,-0.1736,0.0668,0.2404,1220.5991,0.159417,-419.233092,-419.22344,-419.222496,-419.267415,35.523,-1830.712954361,-1841.542504683,-1852.211412701,-1702.379833753 -gdb_31148,CNc1c(c[nH]c1O)N,1.99293,1.76414,0.99071,1.5059,75.45,-0.1628,0.0657,0.2286,1184.8908,0.148463,-435.276795,-435.26718,-435.266236,-435.310802,35.585,-1709.532808844,-1719.496396746,-1729.572308759,-1587.378769359 -gdb_31149,CNc1c(c[nH]c1O)O,2.00352,1.77188,0.99337,1.3311,71.46,-0.1713,0.0674,0.2387,1164.029,0.135887,-455.155167,-455.145725,-455.144781,-455.189115,34.654,-1645.481082687,-1654.664676902,-1664.14759291,-1530.027584304 -gdb_31150,Cc1coc(c1NC)O,2.13861,1.67819,0.95719,1.0968,75.76,-0.1758,0.038,0.2137,1214.8027,0.146474,-439.101161,-439.091524,-439.090579,-439.135934,34.646,-1760.196002977,-1770.14641319,-1780.221697694,-1638.882825552 -gdb_31151,CNc1c(coc1O)N,2.03075,1.77851,0.98858,0.9571,71.7,-0.1766,0.0477,0.2243,1168.649,0.135922,-455.14745,-455.138125,-455.137181,-455.181547,34.278,-1640.638595734,-1649.895608502,-1659.37852451,-1525.278596192 -gdb_31152,Cc1c[nH]c(c1OC)C,1.96008,1.76746,0.99024,2.0228,83.84,-0.1879,0.0503,0.2382,1239.7005,0.169683,-403.182544,-403.172388,-403.171444,-403.217701,36.192,-1947.5978007731,-1959.000266812,-1970.262170835,-1813.410648704 -gdb_31153,Cc1c(c(c[nH]1)N)OC,2.01546,1.77219,1.00296,1.5235,80.21,-0.1729,0.0542,0.2272,1202.9404,0.158937,-419.226868,-419.216882,-419.215938,-419.261458,36.113,-1826.8073383451,-1837.427300661,-1848.096208679,-1698.64176264 -gdb_31154,Cc1c(c(c[nH]1)O)OC,1.95339,1.82773,1.0066,2.2318,75.81,-0.1836,0.0478,0.2314,1181.3821,0.146351,-439.104394,-439.094598,-439.093654,-439.139359,35.006,-1762.2247395741,-1772.0753758561,-1782.151287869,-1641.0320438771 -gdb_31155,Cc1coc(c1OC)C,1.99316,1.75375,0.9928,1.2987,79.62,-0.2039,0.0278,0.2317,1222.8163,0.157349,-423.052812,-423.04299,-423.042046,-423.087837,34.625,-1878.4607416801,-1889.184242981,-1899.8531509991,-1750.928322556 -gdb_31156,Cc1c(c(co1)N)OC,2.05735,1.75781,1.00731,1.1943,76.1,-0.1902,0.0335,0.2236,1184.5084,0.146848,-439.097748,-439.088264,-439.087319,-439.131927,34.323,-1758.0543147601,-1768.1007338501,-1778.176018354,-1636.3683969891 -gdb_31157,Cc1c[nH]c(c1OC)N,1.99383,1.76749,0.9921,1.1056,79.94,-0.174,0.0568,0.2308,1211.3243,0.158928,-419.226558,-419.21658,-419.215636,-419.261275,35.888,-1826.612810555,-1837.2377929431,-1847.906700961,-1698.526928493 -gdb_31158,COc1c(c[nH]c1N)N,2.05298,1.77076,1.00468,1.139,76.35,-0.1648,0.0595,0.2243,1174.8662,0.148192,-435.270925,-435.261121,-435.260177,-435.305152,35.77,-1705.849331014,-1715.6943197151,-1725.770231728,-1583.8333435091 -gdb_31159,COc1c(c[nH]c1N)O,2.01726,1.80271,1.00943,1.9093,71.94,-0.1732,0.0526,0.2257,1153.2366,0.135548,-455.148104,-455.138449,-455.137505,-455.182529,34.755,-1641.04898662,-1650.098921418,-1659.581837426,-1525.89481003 -gdb_31160,Cc1coc(c1OC)N,1.98229,1.79671,0.99944,0.7229,76.07,-0.1788,0.0407,0.2195,1191.3611,0.146484,-439.098316,-439.088645,-439.0877,-439.133014,34.474,-1758.410739872,-1768.339814779,-1778.415099283,-1637.0504992721 -gdb_31161,COc1c(coc1N)N,2.05481,1.79378,1.01365,1.4336,72.46,-0.1712,0.0489,0.2201,1153.3124,0.135885,-455.143452,-455.134054,-455.13311,-455.17752,34.257,-1638.1298147521,-1647.341019363,-1656.823935371,-1522.751617449 -gdb_31162,Cc1c[nH]c(c1OC)O,1.9745,1.79594,0.99521,0.9705,75.38,-0.1749,0.0625,0.2374,1189.272,0.146278,-439.104878,-439.0951,-439.094156,-439.139505,35.105,-1762.52845393,-1772.3903853741,-1782.466297387,-1641.1236601911 -gdb_31163,COc1c(c[nH]c1O)N,2.0389,1.7949,1.00911,0.5571,71.69,-0.166,0.0664,0.2324,1151.9208,0.135523,-455.149165,-455.139524,-455.13858,-455.18327,35.024,-1641.714773669,-1650.773493593,-1660.256409601,-1526.3597941991 -gdb_31164,COc1c(c[nH]c1O)O,2.00594,1.82468,1.01375,1.569,67.4,-0.1749,0.0522,0.2272,1130.581,0.122944,-475.025912,-475.016492,-475.015547,-475.059988,33.998,-1576.6433453871,-1584.952192056,-1593.84148455,-1468.007732289 -gdb_31165,c1c(c(c([nH]1)N)CO)O,2.15222,1.62263,0.96457,2.0217,72.32,-0.1672,0.0474,0.2146,1175.0937,0.136304,-455.161181,-455.151715,-455.150771,-455.19514,34.896,-1649.254921813,-1658.423455812,-1667.9063718201,-1533.808326029 -gdb_31166,c1c(c(c(o1)N)CO)O,2.19896,1.62648,0.96222,1.5005,68.31,-0.1797,0.0346,0.2143,1157.8251,0.123856,-475.033073,-475.023992,-475.023047,-475.066827,33.362,-1581.1369373361,-1589.658509556,-1598.54780205,-1472.29926634 -gdb_31167,c1c(c(c([nH]1)N)CO)N,2.1574,1.61383,0.9596,3.2256,76.41,-0.1604,0.053,0.2135,1199.1148,0.149024,-435.283173,-435.273608,-435.272664,-435.317086,35.789,-1713.535061246,-1723.530024598,-1733.605936611,-1591.322035915 -gdb_31168,c1c(c(c([nH]1)O)CO)N,2.28392,1.58894,0.96358,2.4338,71.67,-0.1662,0.0555,0.2217,1173.1223,0.137018,-455.165627,-455.156574,-455.15563,-455.199062,34.068,-1652.044826827,-1661.472522043,-1670.955438051,-1536.269416327 -gdb_31169,c1c(c(c(o1)N)CO)N,2.19176,1.63441,0.9639,2.2167,72.76,-0.1669,0.0447,0.2116,1179.1566,0.136649,-455.15551,-455.146358,-455.145413,-455.189217,34.205,-1645.696318274,-1655.061890099,-1664.544178598,-1530.091590222 -gdb_31170,NC1=C(C[NH3+])C([O-])=CO1,2.36656,1.55789,0.974,3.4157,72.26,-0.1799,0.0373,0.2171,1172.5473,0.137618,-455.160436,-455.151674,-455.15073,-455.193848,32.823,-1648.787427608,-1658.3977279431,-1667.880643951,-1532.997584401 -gdb_31171,NC1=COC([O-])=C1C[NH3+],2.53542,0.99147,0.77475,6.5877,76.36,-0.1913,-0.0567,0.1345,1478.8324,0.132596,-455.172118,-455.161188,-455.160244,-455.209854,37.536,-1656.1179877461,-1664.367848569,-1673.850764577,-1543.041493455 -gdb_31172,c1c(c(c([nH]1)O)CO)O,2.28074,1.59375,0.96819,0.4944,67.61,-0.175,0.0462,0.2213,1149.4187,0.124351,-475.042861,-475.033905,-475.03296,-475.076385,33.163,-1587.2789954281,-1595.879006273,-1604.768298767,-1478.296997362 -gdb_31173,CCc1c(cc[nH]1)C=O,2.17383,1.41872,0.91635,5.6686,83.09,-0.2197,-0.0242,0.1955,1275.9654,0.148385,-402.011362,-402.002608,-402.001664,-402.045569,32.035,-1840.5221750491,-1851.0273032181,-1861.103215231,-1719.1098512021 -gdb_31174,CCc1c(cco1)C=O,2.38492,1.34538,0.90956,3.3238,78.71,-0.2364,-0.0417,0.1947,1266.9178,0.135681,-421.878945,-421.870403,-421.869459,-421.912916,30.797,-1769.7002542911,-1779.4498616241,-1788.932777632,-1654.8774024531 -gdb_31175,CCc1c(nc[nH]1)C=O,2.30712,1.38259,0.91866,7.2553,78.87,-0.2362,-0.0324,0.2038,1257.6691,0.136775,-418.06562,-418.057026,-418.056082,-418.100022,30.789,-1725.9653870271,-1735.6817363831,-1745.1646523911,-1611.0528014021 -gdb_31176,CCc1c(nco1)C=O,2.47574,1.33865,0.91803,5.075,74.57,-0.2519,-0.0502,0.2017,1243.2177,0.124132,-437.935128,-437.926749,-437.925805,-437.969031,29.608,-1656.3514210941,-1665.314132141,-1674.2040521441,-1547.863272611 -gdb_31177,CNc1c(cc[nH]1)C=O,2.61167,1.30621,0.87933,6.6992,81.95,-0.189,-0.0107,0.1783,1277.1534,0.136662,-418.051794,-418.042952,-418.042008,-418.085586,32.192,-1717.289447593,-1726.8501747171,-1736.333090725,-1601.994081478 -gdb_31178,CNc1c(cco1)C=O,2.75777,1.2899,0.8859,4.8684,78.4,-0.2003,-0.0223,0.1781,1255.6011,0.124124,-437.923919,-437.915266,-437.914322,-437.957695,30.852,-1649.3176727131,-1658.108446294,-1666.998366297,-1540.749830587 -gdb_31179,CNc1c(nc[nH]1)C=O,2.69228,1.30805,0.88942,8.4379,78.16,-0.2048,-0.0183,0.1865,1251.0936,0.125101,-434.106105,-434.097474,-434.09653,-434.139839,30.86,-1602.7659175481,-1611.569868818,-1620.459788821,-1493.811529878 -gdb_31180,CNc1c(nco1)C=O,2.84956,1.28914,0.89477,6.7433,74.65,-0.2167,-0.0293,0.1875,1231.3401,0.112534,-453.979802,-453.97132,-453.970376,-454.01354,29.651,-1535.7805868161,-1543.789484183,-1552.086408181,-1433.566273315 -gdb_31181,COc1c(cc[nH]1)C=O,2.65501,1.34046,0.89587,7.2228,76.89,-0.2044,-0.0132,0.1912,1240.3959,0.124331,-437.92251,-437.913942,-437.912998,-437.956345,30.78,-1648.4335125321,-1657.2776243781,-1666.167544381,-1539.902693437 -gdb_31182,COc1c(cco1)C=O,2.80756,1.32437,0.90506,5.0515,72.86,-0.2188,-0.0274,0.1914,1216.8627,0.111914,-457.795292,-457.786972,-457.786028,-457.828956,29.317,-1580.8740110651,-1588.9851923991,-1597.282116397,-1478.973452064 -gdb_31183,COc1c(nc[nH]1)C=O,2.74402,1.34086,0.90598,8.8247,73.07,-0.2214,-0.0214,0.2001,1214.7001,0.112756,-453.975466,-453.967109,-453.966165,-454.0093,29.445,-1533.0597077921,-1541.147043784,-1549.443967782,-1430.905635155 -gdb_31184,COc1c(nco1)C=O,2.90546,1.32274,0.91423,6.7175,69.08,-0.2372,-0.0353,0.2019,1192.8128,0.100268,-473.849553,-473.841382,-473.840438,-473.883259,28.145,-1466.3191055701,-1473.634605492,-1481.338533485,-1370.822275914 -gdb_31185,c1c[nH]c(c1C=O)CO,2.68829,1.25737,0.86695,5.6458,76,-0.2195,-0.0264,0.1931,1260.1557,0.124969,-437.931565,-437.923095,-437.922151,-437.965246,30.588,-1654.1156065271,-1663.021214255,-1671.911134258,-1545.488151046 -gdb_31186,c1coc(c1C=O)CO,1.94702,1.7251,0.93863,3.5457,70.71,-0.242,-0.0471,0.1949,1171.0867,0.112513,-457.796143,-457.787964,-457.78702,-457.829548,29.337,-1581.408021224,-1589.607681327,-1597.904605325,-1479.344937392 -gdb_31187,c1[nH]c(c(n1)C=O)CO,2.78103,1.25916,0.87731,7.3615,71.74,-0.2373,-0.0355,0.2017,1233.3177,0.113326,-453.98546,-453.977155,-453.976211,-454.01913,29.364,-1539.3310327381,-1547.450999198,-1555.747923196,-1437.0740486251 -gdb_31188,c1nc(c(o1)CO)C=O,1.99483,1.73475,0.94753,4.9504,66.56,-0.2505,-0.0547,0.1959,1145.3587,0.100914,-473.851572,-473.843559,-473.842614,-473.884933,28.163,-1467.5860462411,-1475.000692585,-1482.703993069,-1371.87272598 -gdb_31189,CCc1c(cc[nH]1)C#C,1.92393,1.66817,0.94913,2.7917,88.85,-0.1973,0.0186,0.2159,1247.2905,0.147622,-364.831695,-364.822676,-364.821732,-364.865914,33.823,-1864.4553683091,-1874.7948341021,-1884.870746115,-1743.3065982421 -gdb_31190,CCc1c(cc[nH]1)C#N,1.94579,1.6661,0.95198,6.2464,82.44,-0.2245,-0.002,0.2224,1221.2673,0.137789,-380.940456,-380.931912,-380.930968,-380.974457,31.304,-1784.099703314,-1793.8480556291,-1803.330971637,-1669.1915102521 -gdb_31191,CCc1c(cco1)C#C,2.07086,1.58437,0.94667,0.4112,84.52,-0.2137,-0.0026,0.2111,1233.9827,0.135125,-384.700113,-384.691398,-384.690454,-384.733938,32.372,-1794.1574175661,-1803.7990933511,-1813.282009359,-1679.4989730861 -gdb_31192,CCc1c(cco1)C#N,2.06597,1.60425,0.95369,4.0404,78.33,-0.2418,-0.0246,0.2172,1204.4814,0.125078,-400.806644,-400.798335,-400.797391,-400.840328,30.038,-1712.4024075011,-1721.4096716871,-1730.29959169,-1604.0328582191 -gdb_31193,CCc1c(nc[nH]1)C#C,2.01418,1.6334,0.95437,4.3399,84.5,-0.2095,0.0084,0.2179,1225.2074,0.136246,-380.889113,-380.880332,-380.879388,-380.923318,32.376,-1751.881508727,-1761.4811414091,-1770.964057417,-1637.101327501 -gdb_31194,CCc1c(nc[nH]1)C#N,2.02665,1.64145,0.95937,7.4364,78.11,-0.2414,-0.0135,0.2279,1197.7993,0.126316,-396.995854,-396.987545,-396.9866,-397.02954,29.977,-1670.258275552,-1679.2649122291,-1688.154204723,-1561.529791122 -gdb_31195,CCc1c(nco1)C#C,2.13936,1.57353,0.9562,2.3083,80.28,-0.2274,-0.0142,0.2133,1209.2811,0.123791,-400.759204,-400.75071,-400.749766,-400.792845,31.022,-1682.633380541,-1691.5245555621,-1700.414475565,-1574.236848372 -gdb_31196,CCc1c(nco1)C#N,2.13773,1.59043,0.96288,5.1114,74.12,-0.261,-0.0373,0.2238,1180.5758,0.11358,-416.863613,-416.855493,-416.854549,-416.897163,28.809,-1599.546796378,-1607.7834795121,-1616.0804035101,-1497.470534857 -gdb_31197,CNc1c(cc[nH]1)C#C,2.11203,1.62699,0.93774,3.262,86.97,-0.172,0.0329,0.2049,1225.2591,0.136111,-380.870994,-380.861884,-380.86094,-380.90537,33.727,-1740.511673156,-1749.904855377,-1759.387771385,-1625.838795969 -gdb_31198,CNc1c(cc[nH]1)C#N,2.17502,1.60196,0.93396,6.559,80.62,-0.1918,0.0165,0.2084,1203.3188,0.12623,-396.980729,-396.972114,-396.97117,-397.014408,31.362,-1660.767201927,-1669.58182085,-1678.471740853,-1552.034324934 -gdb_31199,CNc1c(cco1)C#C,2.27409,1.56169,0.9374,1.7195,83.4,-0.1802,0.0194,0.1996,1209.9029,0.12362,-400.742916,-400.734086,-400.733142,-400.776684,32.394,-1672.412513949,-1681.0928459461,-1689.982765949,-1564.095675423 -gdb_31200,CNc1c(cco1)C#N,2.30836,1.55536,0.93757,4.6398,77.15,-0.2026,0.0017,0.2043,1185.3123,0.11362,-416.851274,-416.842841,-416.841897,-416.884919,30.075,-1591.803962827,-1599.8442356441,-1608.141159642,-1489.7873146611 -gdb_31201,CNc1c(nc[nH]1)C#C,2.17033,1.62337,0.94949,4.986,82.88,-0.1852,0.0226,0.2078,1198.5092,0.1248,-396.928027,-396.919203,-396.918258,-396.962173,32.203,-1627.696222609,-1636.379692151,-1645.268984645,-1519.256392319 -gdb_31202,CNc1c(nc[nH]1)C#N,2.2474,1.59242,0.94391,8.0471,76.68,-0.2072,0.0056,0.2128,1178.1744,0.114734,-413.036046,-413.02766,-413.026716,-413.069646,29.984,-1546.874945936,-1554.9440841671,-1563.241008165,-1444.469869699 -gdb_31203,CNc1c(nco1)C#C,2.35333,1.54832,0.946,3.6761,79.55,-0.1934,0.0083,0.2017,1186.2915,0.112224,-416.801354,-416.792747,-416.791803,-416.835013,31.044,-1560.478713547,-1568.4097997981,-1576.706723796,-1458.470850507 -gdb_31204,CNc1c(nco1)C#N,2.39361,1.54035,0.94564,6.2034,73.37,-0.2185,-0.0095,0.2089,1162.4368,0.102082,-432.907915,-432.899669,-432.898724,-432.941491,28.838,-1478.742528752,-1486.0109654991,-1493.714265983,-1383.059956432 -gdb_31205,COc1c(cc[nH]1)C#C,2.25079,1.73606,0.98621,2.0275,80.92,-0.1849,0.0306,0.2155,1146.6543,0.123716,-400.7437,-400.734884,-400.73394,-400.777754,32.53,-1672.9044810051,-1681.5935981281,-1690.483518131,-1564.7671100531 -gdb_31206,COc1c(cc[nH]1)C#N,2.30695,1.57075,0.94013,7.7809,76.27,-0.2084,0.0127,0.2211,1180.4081,0.113704,-416.848574,-416.840244,-416.8393,-416.882169,30.043,-1590.1096885271,-1598.2145947711,-1606.511518769,-1488.0616649111 -gdb_31207,COc1c(cco1)C#C,2.43931,1.52615,0.94442,2.1039,78.65,-0.1953,0.0148,0.21,1186.316,0.111148,-420.612632,-420.604076,-420.603132,-420.646429,31.036,-1602.9290698881,-1610.8927866071,-1619.189710605,-1501.3679932561 -gdb_31208,COc1c(cco1)C#N,2.44053,1.53791,0.94911,5.7419,72.38,-0.2228,-0.0066,0.2162,1158.0988,0.101282,-436.719971,-436.711893,-436.710949,-436.753384,28.573,-1521.6810870951,-1529.055572863,-1536.7595008561,-1426.2564209741 -gdb_31209,COc1c(nc[nH]1)C#C,2.3785,1.55507,0.94602,5.8066,78.84,-0.1943,0.0234,0.2177,1182.4192,0.112039,-416.795411,-416.786801,-416.785857,-416.82968,31.146,-1556.74942756,-1564.678631284,-1572.975555282,-1455.12434501 -gdb_31210,COc1c(nc[nH]1)C#N,2.38529,1.56453,0.9506,9.0711,72.37,-0.2243,0.0013,0.2256,1154.8651,0.102204,-432.902695,-432.894596,-432.893651,-432.93627,28.657,-1475.466931772,-1482.827612342,-1490.530912826,-1379.783731943 -gdb_31211,COc1c(nco1)C#C,2.52064,1.51987,0.95391,3.6748,74.84,-0.2083,0.0025,0.2109,1161.7758,0.099656,-436.669901,-436.661524,-436.66058,-436.70385,29.734,-1490.261711465,-1497.4485720421,-1505.152500035,-1395.173390168 -gdb_31212,COc1c(nco1)C#N,2.52462,1.52985,0.95842,6.9245,68.59,-0.2399,-0.0194,0.2205,1134.2705,0.089686,-452.775168,-452.76726,-452.766316,-452.8086,27.361,-1407.7135300241,-1414.305512069,-1421.416444057,-1318.678160541 -gdb_31213,c1coc(c1C#N)CN,2.11852,1.5896,0.94997,4.6553,74.55,-0.2445,-0.0273,0.2172,1180.7194,0.11427,-416.84441,-416.836184,-416.83524,-416.878023,29.511,-1587.496741051,-1595.6669082311,-1603.963832229,-1485.460012597 -gdb_31214,c1nc(c(o1)CN)C#N,2.19045,1.768,0.99027,5.9227,70.16,-0.2545,-0.0342,0.2203,1108.5237,0.102561,-432.900509,-432.89244,-432.891496,-432.934316,28.421,-1474.095197098,-1481.4747029381,-1489.178630931,-1378.557579357 -gdb_31215,C#Cc1cc[nH]c1CO,2.25981,1.49174,0.91201,2.7764,81.83,-0.1981,0.015,0.2131,1221.1071,0.124301,-400.751976,-400.743285,-400.742341,-400.785615,32.328,-1678.0977454891,-1686.865301237,-1695.75522124,-1569.6999583021 -gdb_31216,c1c[nH]c(c1C#N)CO,2.29116,1.49154,0.91446,5.7461,75.3,-0.2244,-0.0047,0.2197,1193.492,0.114388,-416.860633,-416.852383,-416.851439,-416.894129,29.859,-1597.6768195581,-1605.8319265221,-1614.12885052,-1495.5666725511 -gdb_31217,C#Cc1ccoc1CO,2.21361,1.68658,0.99147,1.6996,76.34,-0.2239,-0.0143,0.2096,1132.4068,0.111797,-420.617277,-420.608888,-420.607944,-420.651024,30.856,-1605.8438491931,-1613.912359915,-1622.209283913,-1504.2513971111 -gdb_31218,c1coc(c1C#N)CO,2.29456,1.68278,0.99335,4.0623,70.3,-0.2492,-0.0331,0.2161,1105.2477,0.101631,-436.722753,-436.714756,-436.713812,-436.756202,28.617,-1523.4268171331,-1530.8521311301,-1538.556059123,-1428.024741336 -gdb_31219,C#Cc1c([nH]cn1)CO,2.33241,1.4883,0.92334,4.5689,77.42,-0.2107,0.0042,0.215,1193.8651,0.112906,-416.808845,-416.800384,-416.79944,-416.842395,30.913,-1565.1793834661,-1573.202086031,-1581.499010029,-1463.1031219451 -gdb_31220,c1[nH]c(c(n1)C#N)CO,2.36952,1.48646,0.92538,7.1688,70.95,-0.2416,-0.0168,0.2248,1167.0471,0.102832,-432.915429,-432.907374,-432.90643,-432.948871,28.575,-1483.4576313781,-1490.845922344,-1498.549850337,-1387.690972852 -gdb_31221,C#Cc1c(ocn1)CO,2.24055,1.73087,0.99668,1.3718,72.24,-0.2375,-0.0237,0.2138,1105.5474,0.10031,-436.675499,-436.66731,-436.666365,-436.709065,29.575,-1493.774506847,-1501.0793391161,-1508.7826396,-1398.4458496031 -gdb_31222,c1nc(c(o1)CO)C#N,2.2878,1.73635,1.00048,4.8221,66.24,-0.2679,-0.0437,0.2242,1079.5551,0.089993,-452.779058,-452.77121,-452.770265,-452.812471,27.47,-1410.1545400341,-1416.784172619,-1423.894477098,-1321.10724788 -gdb_31223,CCc1cc[nH]c1CC,2.02252,1.36808,0.90334,1.7709,90.49,-0.1901,0.0485,0.2386,1391.12,0.194799,-367.265429,-367.255568,-367.254624,-367.301122,36.419,-2135.942117087,-2149.3074312781,-2161.755327311,-1988.9763717421 -gdb_31224,CCc1ccoc1CC,2.18941,1.31248,0.8986,0.636,86.34,-0.2069,0.0258,0.2327,1380.012,0.18234,-387.136783,-387.127199,-387.126255,-387.172317,34.952,-2067.486532768,-2080.1371142081,-2091.992014236,-1927.1585776251 -gdb_31225,CCc1c(nc[nH]1)CC,2.22111,1.30699,0.90038,3.4785,86.33,-0.2066,0.0366,0.2432,1375.937,0.183592,-383.328476,-383.318873,-383.317929,-383.363878,34.999,-2026.9005056661,-2039.5385369261,-2051.393436954,-1886.1295291691 -gdb_31226,CCc1c(ocn1)CC,2.35991,1.27613,0.90199,1.7519,82.24,-0.2259,0.0108,0.2368,1359.8614,0.171181,-403.201118,-403.191785,-403.190841,-403.236089,33.635,-1959.2531529391,-1971.1720588851,-1982.433962908,-1824.9492841961 -gdb_31227,CCc1c(cc[nH]1)CO,2.08356,1.35329,0.89672,2.0007,83.85,-0.1946,0.0448,0.2394,1344.26,0.171304,-403.1844,-403.174744,-403.1738,-403.220651,35.048,-1948.762457477,-1960.478678016,-1971.740582039,-1815.261800254 -gdb_31228,CCc1c(cco1)CO,2.27605,1.2917,0.88962,1.7241,79.57,-0.211,0.0229,0.2339,1334.072,0.158844,-423.055206,-423.045866,-423.044922,-423.090479,33.627,-1879.9629982261,-1890.9889588651,-1901.657866883,-1752.5862013341 -gdb_31229,CCc1c(nc[nH]1)CO,1.79003,1.67818,0.96037,3.7723,78.49,-0.2127,0.0263,0.2391,1258.1637,0.160559,-419.249541,-419.240318,-419.239374,-419.284284,33.471,-1841.0348499021,-1852.1336015851,-1862.802509603,-1712.9652830741 -gdb_31230,CCc1c(nco1)CO,1.86793,1.65931,0.95804,1.517,74.4,-0.2314,0.0025,0.2339,1239.3308,0.148027,-439.120701,-439.11172,-439.110775,-439.155242,32.166,-1772.4575288371,-1782.819584954,-1792.894869458,-1650.9987693241 -gdb_31231,CCc1cc[nH]c1CO,2.20378,1.32246,0.88878,2.0692,83.56,-0.192,0.0412,0.2332,1345.6168,0.17151,-403.186156,-403.176667,-403.175723,-403.221161,34.869,-1949.864363281,-1961.6853778231,-1972.947281846,-1815.5818298441 -gdb_31232,CCc1c([nH]cn1)CO,2.41771,1.26402,0.88779,3.8039,79.34,-0.2094,0.0303,0.2397,1330.4564,0.160243,-419.248631,-419.239348,-419.238404,-419.28359,33.504,-1840.4638167121,-1851.5249178551,-1862.1938258731,-1712.5297918281 -gdb_31233,CCc1ccoc1CO,1.78215,1.64482,0.95007,1.3062,78.79,-0.216,0.0121,0.2281,1272.617,0.159173,-423.055773,-423.046505,-423.045561,-423.0908,33.513,-1880.3187958291,-1891.3899371161,-1902.0588451341,-1752.7876317231 -gdb_31234,CCc1c(ocn1)CO,1.77829,1.76809,0.99937,1.279,74.31,-0.2359,-0.0039,0.232,1209.8015,0.14779,-439.119091,-439.109999,-439.109055,-439.154286,32.235,-1771.4472393471,-1781.7396419651,-1791.8155539781,-1650.3988707201 -gdb_31235,CCc1c(cc[nH]1)NC,2.1438,1.37289,0.8961,1.4029,88.05,-0.1638,0.049,0.2128,1365.9436,0.183385,-383.301783,-383.291955,-383.291011,-383.337165,36.179,-2010.150407929,-2022.647249664,-2034.502149692,-1869.3668812521 -gdb_31236,CCc1c(cco1)NC,2.32045,1.30374,0.89711,1.4953,84.11,-0.178,0.0288,0.2067,1355.2756,0.17092,-403.172848,-403.163234,-403.16229,-403.208737,34.665,-1941.513473509,-1953.256049426,-1964.517953449,-1807.785658028 -gdb_31237,CCc1c(nc[nH]1)NC,2.31239,1.32941,0.90422,2.9713,84.11,-0.1709,0.0374,0.2083,1343.41,0.17215,-399.367592,-399.357937,-399.356993,-399.402967,34.792,-1902.841976366,-1914.558196905,-1925.820100928,-1768.431431093 -gdb_31238,CCc1c(nco1)NC,2.48272,1.27695,0.90667,1.8398,80.29,-0.187,0.0138,0.2008,1330.9464,0.15973,-419.239819,-419.230391,-419.229446,-419.275226,33.366,-1834.9342074041,-1845.904319742,-1856.572600251,-1707.281306552 -gdb_31239,CCc1cc[nH]c1NC,1.8559,1.58769,0.95753,1.2486,86.58,-0.1851,0.0533,0.2384,1308.1239,0.1835,-383.302977,-383.293202,-383.292258,-383.33836,35.833,-2010.899653675,-2023.4297533871,-2035.284653415,-1870.1167545071 -gdb_31240,CCc1ccoc1NC,2.23534,1.36426,0.91168,1.4034,84.12,-0.1754,0.0398,0.2152,1337.8211,0.170931,-403.175412,-403.165819,-403.164875,-403.210905,34.692,-1943.122406585,-1954.8781601911,-1966.140064214,-1809.1460975401 -gdb_31241,CCc1c(ocn1)NC,2.38854,1.31257,0.92267,2.5748,80.03,-0.1932,0.0216,0.2148,1316.7151,0.159721,-419.23875,-419.229389,-419.228445,-419.273878,33.345,-1834.263400283,-1845.2755557241,-1855.9444637421,-1706.4354244201 -gdb_31242,CCc1cc[nH]c1OC,2.03897,1.48646,0.94397,2.0512,82.92,-0.1903,0.0527,0.2431,1304.3518,0.17072,-403.177155,-403.167468,-403.166524,-403.212403,34.975,-1944.2161547721,-1955.912922532,-1967.174826555,-1810.086106022 -gdb_31243,CCc1c([nH]cn1)OC,2.1584,1.4561,0.95199,3.5415,78.91,-0.207,0.0382,0.2451,1279.7396,0.159502,-419.23839,-419.228962,-419.228018,-419.273556,33.52,-1834.037497043,-1845.0076093811,-1855.6765173991,-1706.233366522 -gdb_31244,CCc1c(cc[nH]1)OC,2.21855,1.38418,0.91001,1.2157,84.19,-0.1758,0.0481,0.2238,1333.9225,0.170923,-403.178153,-403.168517,-403.167573,-403.213616,34.97,-1944.8424087541,-1956.571179473,-1967.833083496,-1810.847274439 -gdb_31245,CCc1c(cco1)OC,2.38694,1.33058,0.90729,1.4873,80.3,-0.1923,0.0236,0.2159,1322.6634,0.158526,-423.047739,-423.03842,-423.037476,-423.082853,33.419,-1875.277388523,-1886.316526851,-1896.9854348691,-1747.8008177 -gdb_31246,CCc1c(nc[nH]1)OC,2.42087,1.33442,0.91538,2.5143,80.17,-0.1863,0.0335,0.2198,1313.0785,0.159817,-419.245577,-419.236175,-419.23523,-419.280798,33.468,-1838.5474042261,-1849.533831798,-1860.2021123071,-1710.7777867 -gdb_31247,CCc1c(nco1)OC,2.56616,1.30195,0.91723,0.3193,76.33,-0.2044,0.0069,0.2113,1297.9454,0.147339,-439.116006,-439.10684,-439.105896,-439.151089,32.09,-1769.5113740821,-1779.757341034,-1789.833253047,-1648.392724447 -gdb_31248,CCc1ccoc1OC,2.3079,1.37492,0.92592,1.0229,79.54,-0.1968,0.031,0.2278,1306.2908,0.158395,-423.050298,-423.040872,-423.039928,-423.085845,33.474,-1876.8831840541,-1887.855178919,-1898.524086937,-1749.678324628 -gdb_31249,CCc1c(ocn1)OC,2.32226,1.38832,0.95428,2.3164,75.33,-0.217,0.0127,0.2297,1268.338,0.147137,-439.112457,-439.103276,-439.102332,-439.147561,32.16,-1767.2843446411,-1777.520898958,-1787.596810971,-1646.178872695 -gdb_31250,CNc1c(cc[nH]1)CO,1.83032,1.74555,0.97105,1.8071,79.99,-0.1757,0.0454,0.221,1235.3809,0.160759,-419.227713,-419.218431,-419.217487,-419.262095,34.176,-1827.33758345,-1838.3993121021,-1849.06822012,-1699.041485873 -gdb_31251,CNc1c(cco1)CO,1.95483,1.71822,0.95651,1.1981,76.84,-0.1751,0.0358,0.2109,1220.4136,0.148164,-439.10041,-439.091368,-439.090424,-439.134513,33.012,-1759.7247437181,-1770.048521786,-1780.124433799,-1637.991135263 -gdb_31252,CNc1c(nc[nH]1)CO,1.91167,1.75429,0.95828,4.0629,76.35,-0.179,0.045,0.224,1216.0309,0.149328,-435.28873,-435.279678,-435.278734,-435.322923,33.007,-1717.022128759,-1727.339004228,-1737.414916241,-1594.984805948 -gdb_31253,CNc1c(nco1)CO,1.98784,1.72857,0.96416,2.4118,72.75,-0.1907,0.0197,0.2104,1195.4787,0.136804,-455.162468,-455.153596,-455.152652,-455.19662,31.724,-1650.062525896,-1659.603800241,-1669.086716249,-1534.737039349 -gdb_31254,CNc1cc[nH]c1CO,2.4977,1.24401,0.86638,0.7646,81,-0.173,0.0361,0.2092,1341.4848,0.160416,-419.224858,-419.215449,-419.214505,-419.259662,34.53,-1825.546045255,-1836.528080264,-1847.196988282,-1697.514756476 -gdb_31255,CNc1c([nH]cn1)CO,2.68573,1.22689,0.8782,3.2759,77.82,-0.1739,0.0319,0.2058,1314.3218,0.148796,-435.288266,-435.278933,-435.277989,-435.323258,33.271,-1716.7309645831,-1726.871510023,-1736.947422036,-1595.195021463 -gdb_31256,CNc1ccoc1CO,1.90379,1.69454,0.94033,1.6193,76.85,-0.1828,0.0178,0.2006,1238.2884,0.148156,-439.095661,-439.08663,-439.085686,-439.12984,32.933,-1756.7447034771,-1767.0753841441,-1777.151296157,-1635.058785706 -gdb_31257,CNc1c(ocn1)CO,1.99378,1.67623,0.95185,1.3252,72.88,-0.1912,0.0046,0.1958,1209.9882,0.136863,-455.161378,-455.152466,-455.151521,-455.195643,31.672,-1649.3785410861,-1658.894715071,-1668.37700357,-1534.123963056 -gdb_31258,CNc1ccoc1NC,2.30776,1.38302,0.91874,0.9248,80.86,-0.1793,0.0289,0.2082,1305.5155,0.1599,-419.213512,-419.204119,-419.203175,-419.24834,33.871,-1818.426328141,-1829.418403294,-1840.087311312,-1690.410099578 -gdb_31259,CNc1c(nc[nH]1)NC,2.00758,1.7068,1.02385,2.3583,79,-0.1791,0.0406,0.2197,1198.3989,0.161272,-415.403822,-415.394455,-415.393511,-415.438459,33.865,-1776.972456092,-1787.98021897,-1798.649126988,-1648.476183144 -gdb_31260,CNc1c(ocn1)NC,2.38427,1.38449,0.94565,1.7892,76.81,-0.1911,0.022,0.2131,1267.7726,0.148715,-435.277759,-435.26857,-435.267626,-435.312474,32.54,-1710.13772752,-1720.368634256,-1730.444546269,-1588.427964407 -gdb_31261,CNc1cc[nH]c1OC,2.10639,1.55319,0.94622,0.8635,80.14,-0.1634,0.0557,0.2191,1263.619,0.159511,-419.213242,-419.203664,-419.20272,-419.248225,34.639,-1818.256900711,-1829.132886699,-1839.801794717,-1690.337936043 -gdb_31262,CNc1c([nH]cn1)OC,2.22141,1.53419,0.95948,2.4386,76.25,-0.1719,0.0411,0.213,1234.4528,0.148317,-435.277244,-435.267866,-435.266922,-435.312391,33.176,-1709.814560385,-1719.9268679201,-1730.002779933,-1588.37588116 -gdb_31263,CNc1c(cc[nH]1)OC,2.07259,1.5752,0.95169,0.3987,80.03,-0.1772,0.051,0.2282,1261.2821,0.159776,-419.214845,-419.205346,-419.204402,-419.249973,34.278,-1819.2627976381,-1830.188356837,-1840.857264855,-1691.434821775 -gdb_31264,CNc1c(cco1)OC,2.38678,1.40348,0.9324,0.7949,77.26,-0.1757,0.0346,0.2103,1271.0738,0.147097,-439.084674,-439.075308,-439.074364,-439.119857,33.063,-1749.8502620941,-1759.970727246,-1770.046639259,-1628.794363359 -gdb_31265,CNc1c(nc[nH]1)OC,2.18278,1.56116,0.96556,1.7342,75.9,-0.1889,0.036,0.225,1231.0964,0.148647,-435.281719,-435.272429,-435.271485,-435.316751,32.792,-1712.6226631601,-1722.790191487,-1732.8661035,-1591.1118204 -gdb_31266,CNc1c(nco1)OC,2.6112,1.34678,0.93099,1.1722,73.61,-0.185,0.0131,0.1982,1256.8074,0.135927,-455.151702,-455.142509,-455.141565,-455.187141,31.742,-1643.306764002,-1652.646607958,-1662.129523966,-1528.788881538 -gdb_31267,CNc1ccoc1OC,2.40085,1.3924,0.92906,0.7225,76.79,-0.1774,0.0312,0.2086,1274.4895,0.147195,-439.085352,-439.07601,-439.075065,-439.120548,32.986,-1750.275713196,-1760.411238564,-1770.486523068,-1629.227972078 -gdb_31268,CNc1c(ocn1)OC,2.56053,1.36464,0.93721,1.6641,73.09,-0.186,0.0138,0.1998,1250.9478,0.135918,-455.150037,-455.140878,-455.139933,-455.184984,31.744,-1642.261961517,-1651.623140779,-1661.105429278,-1527.435344625 -gdb_31269,COc1c(ocn1)CN,2.07493,1.64177,0.95495,1.1744,71.82,-0.2081,0.0029,0.211,1210.8789,0.136779,-455.155769,-455.146702,-455.145758,-455.191208,31.493,-1645.8588431051,-1655.2777531951,-1664.7606692031,-1531.340960641 -gdb_31270,COc1c(cc[nH]1)CO,2.05185,1.6743,1.0132,0.7928,76.1,-0.1912,0.0459,0.2371,1180.659,0.147732,-439.098463,-439.089279,-439.088335,-439.13263,33.426,-1758.5029836951,-1768.737655485,-1778.813567498,-1636.809535816 -gdb_31271,COc1c(cco1)CO,2.37205,1.35755,0.92691,0.8487,72.74,-0.1991,0.0303,0.2294,1255.3534,0.134911,-458.96902,-458.959814,-458.95887,-459.004554,32.175,-1689.5472747031,-1698.879588551,-1708.362504559,-1575.4491957601 -gdb_31272,COc1c(nc[nH]1)CO,2.02419,1.72693,1.02248,3.3673,71.3,-0.2111,0.0305,0.2416,1153.16,0.136726,-455.161209,-455.152297,-455.151353,-455.195341,31.91,-1649.2724920651,-1658.78866605,-1668.271582058,-1533.9344553381 -gdb_31273,COc1c(nco1)CO,2.45564,1.35006,0.94403,2.9181,67.99,-0.2265,0.0033,0.2298,1224.4838,0.123983,-475.032676,-475.02381,-475.022866,-475.067653,30.655,-1580.8878162631,-1589.5443029181,-1598.4342229211,-1472.817588774 -gdb_31274,COc1cc[nH]c1CO,2.58728,1.27024,0.87816,0.9732,77.38,-0.179,0.0414,0.2204,1307.2179,0.147674,-439.098545,-439.08928,-439.088335,-439.133336,33.423,-1758.5544394331,-1768.738282994,-1778.813567498,-1637.2525571701 -gdb_31275,COc1c([nH]cn1)CO,2.76694,1.25296,0.89057,2.5585,73.31,-0.19,0.0285,0.2185,1278.7934,0.136514,-455.165781,-455.156702,-455.155758,-455.200547,31.973,-1652.1414632131,-1661.5528431951,-1671.0357592031,-1537.201267192 -gdb_31276,COc1ccoc1CO,1.93573,1.74904,0.95443,3.154,71.91,-0.2031,0.0153,0.2184,1204.3762,0.135328,-458.965749,-458.95674,-458.955795,-459.000857,31.924,-1687.4946927641,-1696.950625885,-1706.432914384,-1573.1292949871 -gdb_31277,COc1c(ocn1)CO,2.50569,1.33123,0.92228,1.7332,69.08,-0.2177,-0.0062,0.2116,1240.3045,0.124086,-475.035093,-475.026251,-475.025307,-475.069703,30.671,-1582.4045055161,-1591.0760523871,-1599.9659723901,-1474.1039822241 -gdb_31278,COc1cc[nH]c1OC,2.04093,1.7003,0.96451,1.1552,76.36,-0.1705,0.0546,0.2252,1218.4915,0.146941,-439.087076,-439.077641,-439.076697,-439.122065,33.612,-1751.3575387121,-1761.434705743,-1771.510617756,-1630.1799032311 -gdb_31279,COc1ccoc1OC,1.95572,1.8963,1.00867,1.5736,71.88,-0.1925,0.0286,0.2211,1159.8807,0.134642,-458.957798,-458.948764,-458.947819,-458.99242,31.894,-1682.5053687051,-1691.945614101,-1701.4279026,-1567.835001554 -gdb_31280,COc1c(nc[nH]1)OC,2.14634,1.69067,0.97825,2.0044,72.48,-0.1798,0.0387,0.2185,1187.1725,0.135841,-455.153353,-455.144145,-455.143201,-455.188366,32.082,-1644.3427813611,-1653.673212682,-1663.15612869,-1529.557580063 -gdb_31281,COc1c(ocn1)OC,2.60487,1.39402,0.95589,1.3471,69.18,-0.2024,0.0069,0.2093,1215.6557,0.123252,-475.023147,-475.01416,-475.013216,-475.058287,30.608,-1574.9082830021,-1583.488841068,-1592.378761071,-1466.94033948 -gdb_31282,c1nc(c(o1)CN)CO,1.98403,1.58469,0.93541,3.6724,70.91,-0.2324,0.0008,0.2332,1226.1736,0.137385,-455.160363,-455.15152,-455.150575,-455.194977,31.49,-1648.7416194511,-1658.301091557,-1667.783380056,-1533.706042062 -gdb_31283,c1c[nH]c(c1CO)CO,2.43449,1.23284,0.86649,2.9651,76.88,-0.1946,0.0396,0.2342,1318.2296,0.147955,-439.10466,-439.095373,-439.094429,-439.139648,33.571,-1762.3916569681,-1772.561695331,-1782.637607344,-1641.213393978 -gdb_31284,c1coc(c1CO)CO,2.41604,1.54301,0.9999,2.3149,71.42,-0.2154,0.0121,0.2274,1152.3965,0.136738,-458.978487,-458.970146,-458.969202,-459.011761,31.115,-1695.487902406,-1705.363011539,-1714.845927547,-1579.9716531231 -gdb_31285,c1[nH]c(c(n1)CO)CO,1.92496,1.62934,0.93881,2.5284,71.12,-0.2204,0.0168,0.2372,1213.952,0.137494,-455.171093,-455.162269,-455.161325,-455.205384,31.88,-1655.4747910211,-1665.046185798,-1674.529101806,-1540.2365282251 -gdb_31286,c1nc(c(o1)CO)CO,1.883,1.67498,0.95788,2.3191,67.01,-0.2419,-0.0088,0.2331,1189.7833,0.124596,-475.038557,-475.029825,-475.028881,-475.072954,30.84,-1584.5781966921,-1593.3187695531,-1602.2086895561,-1476.1440139831 -gdb_31287,CCc1cc[nH]c1C#C,1.92855,1.65379,0.94583,1.495,90.49,-0.197,0.0034,0.2004,1251.3992,0.14756,-364.830966,-364.821909,-364.820965,-364.865664,33.804,-1863.997914248,-1874.3135346991,-1884.389446712,-1743.149720992 -gdb_31288,CCc1cc[nH]c1C#N,1.94194,1.6593,0.95109,4.2621,83.75,-0.2275,-0.0186,0.2089,1224.0105,0.137713,-380.936985,-380.928425,-380.927481,-380.97093,31.335,-1781.921619575,-1791.6599317461,-1801.142847754,-1666.978286009 -gdb_31289,CCc1c([nH]cn1)C#C,2.09513,1.57119,0.94751,2.7322,85.94,-0.2121,-0.0073,0.2049,1232.0341,0.136367,-380.892123,-380.883381,-380.882437,-380.925947,32.372,-1753.7703108171,-1763.39441635,-1772.877332358,-1638.7510486621 -gdb_31290,CCc1c([nH]cn1)C#N,2.10848,1.57585,0.95173,3.3209,79.42,-0.2441,-0.0303,0.2138,1205.222,0.126287,-396.996688,-396.988348,-396.987404,-397.030501,30.022,-1670.781618058,-1679.768801956,-1688.658721959,-1562.1328272711 -gdb_31291,CCc1ccoc1C#C,2.0007,1.62049,0.94738,1.2265,86.38,-0.2115,-0.016,0.1956,1234.9057,0.135095,-384.69687,-384.688156,-384.687212,-384.730798,32.292,-1792.122405879,-1801.764709173,-1811.247625181,-1677.528594826 -gdb_31292,CCc1ccoc1C#N,2.01362,1.6269,0.95235,4.8312,79.61,-0.2443,-0.0394,0.2049,1207.9552,0.125023,-400.80053,-400.792219,-400.791275,-400.834334,29.974,-1708.565817475,-1717.571826643,-1726.461746646,-1600.271569273 -gdb_31293,CCc1c(ocn1)C#C,2.14711,1.5608,0.95346,0.8878,81.94,-0.2282,-0.0282,0.2,1212.6928,0.123833,-400.75961,-400.751126,-400.750182,-400.793231,30.98,-1682.8881491951,-1691.785599306,-1700.675519309,-1574.479066846 -gdb_31294,CCc1c(ocn1)C#N,2.16845,1.75651,0.98213,2.9029,74.39,-0.2626,-0.0507,0.2118,1137.1714,0.113522,-416.859716,-416.851631,-416.850687,-416.893488,28.773,-1597.1013938051,-1605.360039754,-1613.656963752,-1495.164439282 -gdb_31295,CNc1cc[nH]c1C#C,2.18004,1.56039,0.91978,0.9832,89.47,-0.1704,0.0114,0.1818,1241.6647,0.136053,-380.870939,-380.86184,-380.860895,-380.904721,33.863,-1740.477160161,-1749.877244981,-1759.35953348,-1625.431542628 -gdb_31296,CNc1cc[nH]c1C#N,2.21147,1.55218,0.92064,4.297,82.6,-0.1941,-0.0083,0.1857,1217.2018,0.126277,-396.978196,-396.969593,-396.968649,-397.011678,31.364,-1659.17772163,-1667.999870661,-1676.889790664,-1550.321225364 -gdb_31297,CNc1c([nH]cn1)C#C,2.34225,1.51593,0.92957,1.7309,85.37,-0.1779,0.0023,0.1802,1216.1538,0.124797,-396.93587,-396.926959,-396.926015,-396.96964,32.476,-1632.617775696,-1641.246651955,-1650.136571958,-1523.942002022 -gdb_31298,CNc1c([nH]cn1)C#N,2.37118,1.51038,0.93034,3.1205,78.65,-0.2023,-0.0177,0.1846,1191.6686,0.114929,-413.042144,-413.033692,-413.032748,-413.075731,30.026,-1550.701495818,-1558.729218455,-1567.026142453,-1448.288261964 -gdb_31299,CNc1ccoc1C#C,2.22355,1.55615,0.9261,2.3351,85.59,-0.1843,-0.0069,0.1773,1221.601,0.123647,-400.737598,-400.728837,-400.727893,-400.771217,32.231,-1669.075421087,-1677.799051205,-1686.688971208,-1560.66508372 -gdb_31300,CNc1ccoc1C#N,2.25721,1.54745,0.92634,5.5462,78.68,-0.2102,-0.0274,0.1828,1197.9668,0.113747,-416.842899,-416.83458,-416.833636,-416.876301,29.849,-1586.548574952,-1594.660383795,-1602.957307793,-1484.379442099 -gdb_31301,CNc1c(ocn1)C#C,2.39958,1.50481,0.93424,1.405,81.64,-0.1925,-0.0177,0.1748,1198.3479,0.112345,-416.803659,-416.795018,-416.794074,-416.837344,31.001,-1561.925121792,-1569.834872737,-1578.131796735,-1459.933573986 -gdb_31302,CNc1c(ocn1)C#N,2.42876,1.49985,0.93461,3.991,74.86,-0.219,-0.0385,0.1805,1174.4759,0.102354,-432.907799,-432.899564,-432.89862,-432.941401,28.652,-1478.6697377081,-1485.945077054,-1493.649005047,-1383.003480622 -gdb_31303,COc1cc[nH]c1C#C,2.29319,1.54791,0.9296,1.957,85.01,-0.1843,0.0077,0.192,1214.762,0.123848,-400.742173,-400.733479,-400.732535,-400.775589,32.317,-1671.946274762,-1680.711947983,-1689.601867986,-1563.408553068 -gdb_31304,COc1cc[nH]c1C#N,2.30579,1.55389,0.93383,5.554,78.07,-0.2134,-0.014,0.1994,1187.2725,0.114029,-416.848734,-416.840529,-416.839585,-416.8819,29.793,-1590.210089967,-1598.393434836,-1606.690358834,-1487.89286499 -gdb_31305,COc1c([nH]cn1)C#C,2.46712,1.51097,0.94263,2.0798,80.72,-0.1946,-0.0032,0.1915,1186.5215,0.112606,-416.808836,-416.800336,-416.799392,-416.842214,30.893,-1565.173735885,-1573.1719655991,-1581.468889597,-1462.9895428161 -gdb_31306,COc1c([nH]cn1)C#N,2.47832,1.51596,0.94622,4.4902,73.92,-0.2245,-0.0255,0.1989,1159.6699,0.102772,-432.91403,-432.906021,-432.905077,-432.94713,28.384,-1482.5797462871,-1489.9969026671,-1497.70083066,-1386.5984796831 -gdb_31307,COc1ccoc1C#C,2.34164,1.54553,0.93659,2.6702,81.28,-0.1981,-0.0125,0.1856,1194.0551,0.111288,-420.607256,-420.598841,-420.597896,-420.640604,30.798,-1599.5555815041,-1607.6077769921,-1615.904073481,-1497.712753331 -gdb_31308,COc1ccoc1C#N,2.35405,1.5509,0.94056,6.46,74.23,-0.2299,-0.0354,0.1945,1167.3868,0.101397,-436.711429,-436.703484,-436.70254,-436.744504,28.348,-1516.3209052171,-1523.7788496821,-1531.482777675,-1420.684141054 -gdb_31309,COc1c(ocn1)C#C,2.52698,1.50377,0.9484,0.8872,77.08,-0.2098,-0.0252,0.1846,1167.6234,0.100033,-436.674827,-436.666563,-436.665619,-436.708162,29.495,-1493.3528207991,-1500.610589893,-1508.314517886,-1397.8792089761 -gdb_31310,COc1c(ocn1)C#N,2.53846,1.50858,0.95194,4.8199,70.17,-0.2426,-0.0488,0.1937,1141.3136,0.090082,-452.777453,-452.769647,-452.768702,-452.810515,27.098,-1409.1473880891,-1415.803376052,-1422.913680531,-1319.8798402761 -gdb_31311,c1nc(c(o1)C#N)CN,2.17149,1.79218,0.99433,3.6357,71.34,-0.2532,-0.0476,0.2056,1105.5359,0.102726,-432.90015,-432.892149,-432.891205,-432.933479,28.326,-1473.869921367,-1481.292097819,-1488.996025812,-1378.032354324 -gdb_31312,C#Cc1c(cc[nH]1)CO,2.14002,1.52349,0.91467,1.3324,83.72,-0.1993,-0.0001,0.1992,1224.1815,0.124121,-400.749113,-400.740334,-400.73939,-400.783119,32.452,-1676.301187222,-1685.0135221781,-1693.903442181,-1568.133695838 -gdb_31313,c1c[nH]c(c1CO)C#N,2.19005,1.51016,0.91349,3.4086,76.89,-0.2288,-0.0221,0.2067,1199.6357,0.114153,-416.85487,-416.846533,-416.845589,-416.888656,30.032,-1594.060485191,-1602.160998872,-1610.45792287,-1492.132315794 -gdb_31314,C#Cc1c(nc[nH]1)CO,2.34576,1.46242,0.92094,4.4205,78.28,-0.2215,-0.0169,0.2045,1198.0341,0.11318,-416.812542,-416.804162,-416.803217,-416.846225,30.74,-1567.499284239,-1575.572815033,-1583.869111522,-1465.5064814151 -gdb_31315,c1[nH]c(c(n1)CO)C#N,2.24277,1.74508,0.99016,4.1322,71.5,-0.2485,-0.033,0.2155,1100.7082,0.102787,-432.914482,-432.906421,-432.905477,-432.948112,28.684,-1482.8633803551,-1490.247906267,-1497.95183426,-1387.214693521 -gdb_31316,C#Cc1c(cco1)CO,2.19589,1.5181,0.92144,1.7284,79.5,-0.214,-0.0197,0.1943,1202.5269,0.111525,-420.614705,-420.606212,-420.605268,-420.64845,30.995,-1604.2298960451,-1612.233145831,-1620.530069829,-1502.6361889451 -gdb_31317,c1coc(c1CO)C#N,2.23787,1.51029,0.92164,4.2935,72.68,-0.2457,-0.0433,0.2024,1177.6093,0.101427,-436.71794,-436.709853,-436.708909,-436.751516,28.694,-1520.4066163161,-1527.7754545031,-1535.479382496,-1425.084234162 -gdb_31318,C#Cc1c(nco1)CO,2.21164,1.76166,0.98935,1.6909,74.04,-0.2351,-0.0342,0.2009,1108.0297,0.100259,-436.676931,-436.668686,-436.667742,-436.710513,29.667,-1494.6730997351,-1501.9427915,-1509.646719493,-1399.354482635 -gdb_31319,c1nc(c(o1)C#N)CO,2.23568,1.77286,0.99753,3.5381,67.54,-0.2677,-0.0559,0.2118,1081.1184,0.09007,-452.778611,-452.770789,-452.769845,-452.811793,27.45,-1409.8740435111,-1416.51999133,-1423.630923318,-1320.681796778 -gdb_31320,CCc1cc[nH]c1C=O,2.24097,1.40615,0.92315,2.7648,84.51,-0.2249,-0.0413,0.1836,1270.6498,0.148661,-402.015553,-402.006897,-402.005953,-402.049698,31.724,-1843.152065268,-1853.718689319,-1863.794601332,-1721.700835863 -gdb_31321,CCc1c([nH]cn1)C=O,2.50353,1.32407,0.91581,1.0273,79.73,-0.2422,-0.052,0.1902,1260.0717,0.13724,-418.07553,-418.06706,-418.066115,-418.109518,30.483,-1732.1840012171,-1741.9781616891,-1751.4604501881,-1617.011626866 -gdb_31322,CCc1ccoc1C=O,2.31739,1.3789,0.91863,4.4651,80.18,-0.2418,-0.0539,0.188,1260.9349,0.135738,-421.874989,-421.866468,-421.865523,-421.909168,30.66,-1767.2178286871,-1776.980613709,-1786.462902208,-1652.5254987211 -gdb_31323,CCc1c(ocn1)C=O,2.51546,1.33238,0.92022,2.6303,75.52,-0.2596,-0.0659,0.1937,1242.079,0.124348,-437.936975,-437.928636,-437.927692,-437.970855,29.458,-1657.5104302171,-1666.498241624,-1675.388161627,-1549.007849027 -gdb_31324,CNc1cc[nH]c1C=O,2.73558,1.27662,0.87724,3.684,84.08,-0.1933,-0.0291,0.1642,1280.7061,0.137149,-418.057273,-418.048584,-418.04764,-418.090801,31.799,-1720.727569404,-1730.384305405,-1739.867221413,-1605.266540913 -gdb_31325,CNc1c([nH]cn1)C=O,2.92628,1.26113,0.88784,2.1308,79.88,-0.2018,-0.0367,0.1651,1253.3548,0.125815,-434.121891,-434.113316,-434.112372,-434.155551,30.504,-1612.671774622,-1621.510866396,-1630.400786399,-1503.670951286 -gdb_31326,CNc1ccoc1C=O,2.71214,1.29245,0.88215,5.8437,79.98,-0.2095,-0.0406,0.1689,1261.8992,0.124281,-437.917962,-437.90941,-437.908466,-437.951541,30.634,-1645.5796016,-1654.43375359,-1663.323673593,-1536.888140201 -gdb_31327,CNc1c(ocn1)C=O,2.90514,1.27391,0.89198,4.3918,75.88,-0.2187,-0.0496,0.1691,1235.8106,0.112952,-453.984046,-453.97558,-453.974635,-454.017858,29.389,-1538.443735012,-1546.462672523,-1554.758969012,-1436.275857177 -gdb_31328,COc1cc[nH]c1C=O,2.74993,1.3209,0.8974,4.2693,78.82,-0.2116,-0.0337,0.1779,1239.9734,0.12505,-437.930163,-437.92186,-437.920916,-437.963429,30.167,-1653.235838909,-1662.24624064,-1671.136160643,-1544.3479671931 -gdb_31329,COc1c([nH]cn1)C=O,2.95937,1.30175,0.90925,2.6724,74.35,-0.2228,-0.0436,0.1792,1211.9588,0.11373,-453.995848,-453.987687,-453.986743,-454.029135,28.839,-1545.8495962301,-1554.059923986,-1562.356847984,-1443.3522761701 -gdb_31330,COc1ccoc1C=O,2.73036,1.33812,0.90319,6.0456,74.68,-0.2283,-0.0472,0.1811,1220.6453,0.112141,-457.788892,-457.780728,-457.779783,-457.822195,29.033,-1576.8579534651,-1585.067026203,-1593.363322692,-1474.730863715 -gdb_31331,COc1c(ocn1)C=O,2.94411,1.31496,0.91423,4.2719,70.35,-0.2412,-0.0585,0.1827,1194.0089,0.100799,-473.855794,-473.847741,-473.846797,-473.889155,27.797,-1470.2353892391,-1477.624935223,-1485.328863216,-1374.522068978 -gdb_31332,c1c[nH]c(c1CO)C=O,2.67502,1.25597,0.87145,2.408,77.69,-0.2257,-0.0437,0.182,1259.6397,0.125105,-437.933351,-437.924922,-437.923978,-437.967242,30.424,-1655.2363376011,-1664.1676731981,-1673.057593201,-1546.74065901 -gdb_31333,c1[nH]c(c(n1)CO)C=O,2.0404,1.71908,0.95302,2.1078,71.45,-0.2452,-0.0551,0.1901,1153.0712,0.114168,-453.995109,-453.98706,-453.986116,-454.028251,28.981,-1545.3858670791,-1553.666475843,-1561.963399841,-1442.797558214 -gdb_31334,c1coc(c1CO)C=O,2.67751,1.2703,0.87772,4.4031,73.29,-0.2424,-0.0574,0.185,1238.7443,0.112089,-457.79259,-457.784282,-457.783338,-457.826429,29.402,-1579.1784817471,-1587.2971931891,-1595.5941171871,-1477.387736821 -gdb_31335,c1nc(c(o1)C=O)CO,2.03449,1.74146,0.95416,2.821,67.31,-0.2575,-0.0682,0.1893,1137.6268,0.101116,-473.855532,-473.847564,-473.84662,-473.888743,28.053,-1470.0709818811,-1477.51386613,-1485.217794123,-1374.26353527 -gdb_31336,CCc1ccn2c1CC2,3.16378,1.2423,0.96505,1.9604,88.42,-0.1923,0.0561,0.2485,1281.4718,0.172461,-366.022046,-366.01343,-366.012485,-366.056514,31.947,-1983.559714054,-1995.9291714621,-2007.190447976,-1849.1962319561 -gdb_31337,CCc1c2n(cn1)CC2,2.82193,1.47294,0.9918,3.6585,83.13,-0.2065,0.0444,0.2509,1204.88,0.16129,-382.081585,-382.073256,-382.072311,-382.115789,30.606,-1872.3168010611,-1883.9771732991,-1894.645453808,-1744.1650305541 -gdb_31338,CNc1ccn2c1CC2,3.75335,1.21161,0.9356,1.4502,86.13,-0.1636,0.0523,0.2159,1267.8845,0.161348,-382.057252,-382.048826,-382.047881,-382.090841,31.524,-1857.047624564,-1868.6471284291,-1879.315408938,-1728.5099360221 -gdb_31339,CNc1c2n(cn1)CC2,3.98866,1.21548,0.95185,3.3276,82.1,-0.1701,0.0453,0.2154,1237.5012,0.150178,-398.120657,-398.112399,-398.111455,-398.154148,30.237,-1748.230661365,-1759.046406489,-1769.122318502,-1626.0088509081 -gdb_31340,COc1ccn2c1CC2,3.79527,1.24015,0.95166,1.3051,81.92,-0.1781,0.0541,0.2321,1232.2945,0.148776,-401.932441,-401.924129,-401.923185,-401.967677,30.343,-1790.99853726,-1801.7810244071,-1811.85693642,-1670.2319201741 -gdb_31341,COc1c2n(cn1)CC2,4.05263,1.24707,0.9712,2.8593,77.79,-0.1873,0.0396,0.2268,1199.0254,0.137844,-417.997392,-417.989436,-417.988491,-418.030487,28.936,-1683.1517029751,-1693.268403073,-1702.750691572,-1567.4189630871 -gdb_31342,c1cn2c(c1CO)CC2,3.29452,1.22994,0.95805,2.19,81.75,-0.1971,0.0518,0.2489,1233.453,0.149013,-401.940802,-401.932406,-401.931462,-401.975409,30.604,-1796.2451400091,-1806.9749164,-1817.050828413,-1675.0838197621 -gdb_31343,c1nc(c2n1CC2)CO,3.83582,1.19575,0.9494,5.2159,76.36,-0.218,0.0316,0.2496,1213.3113,0.138379,-418.003763,-417.995875,-417.994931,-418.037162,28.938,-1687.1495628141,-1697.3089335241,-1706.791849532,-1571.6075856621 -gdb_31344,CCC1=CC(=N)N=CN1,3.42744,1.13717,0.90988,6.3721,84.82,-0.2043,-0.0132,0.1911,1297.8348,0.150023,-398.177549,-398.169101,-398.168157,-398.211061,31.537,-1783.930903393,-1794.6274218071,-1804.70333382,-1661.722270625 -gdb_31345,CCC1=CC(=N)N=CO1,3.58987,1.14712,0.92411,3.9385,80.46,-0.2328,-0.0265,0.2062,1268.0962,0.137407,-418.048438,-418.040267,-418.039323,-418.08174,30.164,-1715.183527389,-1725.165313052,-1734.6482290601,-1599.5806818641 -gdb_31346,CCc1cc(=O)cc[nH]1,3.2443,1.13621,0.89808,6.7979,82.91,-0.2099,-0.0076,0.2022,1306.5569,0.149469,-402.01794,-402.009558,-402.008614,-402.051389,31.6,-1844.6499292511,-1855.3884907681,-1865.464402781,-1722.761953582 -gdb_31347,CCc1cc(=O)cco1,3.42157,1.14161,0.90978,4.4125,78.64,-0.2304,-0.0319,0.1985,1278.3166,0.136701,-421.884362,-421.876206,-421.875262,-421.917612,30.312,-1773.0994705441,-1783.0912963511,-1792.5742123591,-1657.8241847171 -gdb_31348,CCc1cc(=O)nc[nH]1,3.42843,1.13625,0.91013,7.9187,78.25,-0.2266,-0.0211,0.2055,1276.1375,0.13772,-418.074912,-418.066644,-418.0657,-418.10842,30.479,-1731.7962006551,-1741.7171179451,-1751.200033953,-1616.3226219841 -gdb_31349,CCc1cc(=O)nco1,3.59738,1.14533,0.92365,5.6736,74.08,-0.248,-0.0413,0.2068,1247.0743,0.124891,-437.943718,-437.935641,-437.934697,-437.977089,29.318,-1661.7417234041,-1670.893942169,-1679.7838621721,-1552.919740133 -gdb_31350,CCC1=NC(=N)C=CO1,3.34246,1.2146,0.95044,3.8,79.63,-0.2337,-0.0244,0.2094,1242.435,0.137289,-418.049656,-418.041442,-418.040498,-418.083194,30.278,-1715.947833351,-1725.9026361271,-1735.385552135,-1600.49307995 -gdb_31351,CCC1=NC(=N)N=CN1,2.95958,1.33875,0.93233,6.8887,79.12,-0.226,-0.0283,0.1977,1231.6476,0.137855,-414.233875,-414.225435,-414.224491,-414.268,30.634,-1670.671803983,-1680.484162216,-1689.967078224,-1555.225208199 -gdb_31352,CCC1=NC(=N)N=CO1,3.53951,1.21232,0.96403,4.6294,75.29,-0.2559,-0.0389,0.217,1214.2003,0.125435,-434.105462,-434.09733,-434.096386,-434.139218,29.26,-1602.362429261,-1611.479507522,-1620.369427525,-1493.4218467891 -gdb_31353,CCc1[nH]ccc(=O)n1,2.81657,1.34719,0.92162,7.2928,77.7,-0.2263,-0.0195,0.2068,1239.7482,0.137398,-418.07751,-418.069164,-418.06822,-418.111269,30.687,-1733.4264690371,-1743.298440625,-1752.781356633,-1618.110395125 -gdb_31354,CCc1nc(=O)cco1,3.36203,1.21071,0.95143,5.1386,73.66,-0.2462,-0.0405,0.2057,1222.779,0.124763,-437.9448,-437.936671,-437.935727,-437.978472,29.431,-1662.420688142,-1671.540276439,-1680.430196442,-1553.78758508 -gdb_31355,CCc1nc(=O)nco1,3.02955,1.34548,0.94245,5.8094,68.69,-0.264,-0.0511,0.2129,1189.4061,0.11267,-454.003271,-453.995181,-453.994237,-454.037218,28.523,-1550.507595537,-1558.762476432,-1567.05940043,-1448.424431417 -gdb_31356,CNC1=CC(=N)N=CO1,4.06156,1.15472,0.91087,5.3676,79.51,-0.2052,-0.0202,0.185,1239.9973,0.126117,-434.093663,-434.085429,-434.084484,-434.127008,29.952,-1594.95845057,-1604.011522913,-1612.900815407,-1485.759961899 -gdb_31357,CNc1cc(=O)cc[nH]1,3.70485,1.13215,0.87982,7.7245,81.04,-0.2007,0.001,0.2017,1282.8362,0.137979,-418.06047,-418.052019,-418.051074,-418.093839,31.528,-1722.733715677,-1732.53979882,-1742.022087319,-1607.172913255 -gdb_31358,CNc1cc(=O)cco1,3.90667,1.14606,0.89424,5.8485,77.5,-0.215,-0.0167,0.1983,1250.7401,0.125271,-437.931141,-437.922859,-437.921915,-437.964417,30.27,-1653.8495427111,-1662.8731221311,-1671.763042134,-1544.967946085 -gdb_31359,CNc1cc(=O)nc[nH]1,3.91498,1.13534,0.89115,9.177,76.64,-0.2129,-0.0106,0.2023,1252.3259,0.126254,-434.118464,-434.110124,-434.10918,-434.151895,30.431,-1610.5213012791,-1619.507857668,-1628.397777671,-1501.3767783821 -gdb_31360,CNc1cc(=O)nco1,4.10703,1.15089,0.90667,7.3605,73.23,-0.2253,-0.0271,0.1983,1220.5278,0.11346,-453.991734,-453.98351,-453.982565,-454.025212,29.296,-1543.2680242041,-1551.4388188931,-1559.735115382,-1440.890558363 -gdb_31361,CNC1=NC(=N)C=CO1,3.8532,1.21413,0.92958,5.2494,78.22,-0.2179,-0.0123,0.2056,1218.6818,0.126148,-434.103858,-434.095528,-434.094584,-434.137437,30.042,-1601.355904825,-1610.348736304,-1619.238656307,-1492.30425326 -gdb_31362,CNC1=[NH+]C(=N)N=C[N-]1,4.00074,1.18736,0.92112,5.2907,78.14,-0.217,-0.025,0.192,1225.0124,0.127346,-430.302901,-430.294484,-430.29354,-430.33701,30.023,-1565.382068873,-1574.31967956,-1583.209599563,-1456.302806912 -gdb_31363,CNC1=NC(=N)N=CO1,4.08281,1.21405,0.94226,6.0614,74.17,-0.2291,-0.0291,0.1999,1190.6643,0.11435,-450.160512,-450.15227,-450.151326,-450.19436,28.979,-1488.302628367,-1496.461500385,-1504.758424383,-1385.79715069 -gdb_31364,CNc1[nH]ccc(=O)n1,2.89658,1.38877,0.94511,7.9442,75.55,-0.2193,-0.0111,0.2082,1191.3762,0.126261,-434.129237,-434.120843,-434.119899,-434.162438,30.679,-1617.281455736,-1626.234126639,-1635.124046642,-1507.992605769 -gdb_31365,CNc1nc(=O)cco1,2.97826,1.38589,0.95167,6.043,71.51,-0.2348,-0.0259,0.2089,1172.4368,0.113545,-454.00266,-453.994364,-453.99342,-454.036441,29.344,-1550.124187538,-1558.249801579,-1566.546725577,-1447.936856924 -gdb_31366,CNc1[nH]cnc(=O)n1,3.05467,1.37972,0.95697,9.2624,71,-0.2346,-0.0226,0.212,1163.3948,0.114362,-450.186262,-450.177872,-450.176928,-450.219979,29.665,-1504.460985117,-1512.526985803,-1520.823909801,-1401.873303761 -gdb_31367,CNc1nc(=O)nco1,3.1482,1.37408,0.96258,7.3637,67.18,-0.2525,-0.0376,0.215,1145.9291,0.101793,-470.061707,-470.053494,-470.05255,-470.096122,28.228,-1438.572540117,-1445.861057152,-1453.564985145,-1343.160424176 -gdb_31368,COC1=CC(=N)N=CN1,3.14719,1.30443,0.92765,5.8507,76.88,-0.2014,-0.0097,0.1917,1207.3018,0.126504,-434.098261,-434.090225,-434.089281,-434.131029,29.888,-1597.843736952,-1607.021056077,-1615.9109760801,-1488.2831755881 -gdb_31369,COC1=CC(=N)N=CO1,4.1484,1.18437,0.92675,5.3271,74.42,-0.2187,-0.0285,0.1902,1201.0861,0.113387,-453.965492,-453.957438,-453.956493,-453.999475,28.711,-1526.800933026,-1535.0784042451,-1543.3747007341,-1424.74035923 -gdb_31370,COc1cc(=O)cc[nH]1,3.79247,1.15574,0.89088,8.1063,76.65,-0.2084,-0.0056,0.2028,1247.7654,0.125199,-437.930942,-437.922674,-437.92173,-437.965055,30.33,-1653.7246684201,-1662.757032966,-1671.6469529691,-1545.3682968271 -gdb_31371,COc1cc(=O)cco1,3.95894,1.17667,0.91232,5.8202,72.55,-0.2274,-0.0259,0.2015,1210.6302,0.112818,-457.803129,-457.795185,-457.794241,-457.836258,28.797,-1585.7917990981,-1594.138923816,-1602.435847814,-1483.555522782 -gdb_31372,COc1cc(=O)nc[nH]1,3.98618,1.16133,0.90461,9.0953,72.16,-0.2257,-0.0188,0.2069,1215.898,0.113514,-453.987937,-453.979822,-453.978877,-454.021715,29.176,-1540.8853725311,-1549.1245657011,-1557.4208621901,-1438.69615939 -gdb_31373,COc1cc(=O)nco1,4.15234,1.18272,0.92594,6.7959,68.23,-0.2459,-0.0373,0.2086,1180.0764,0.100971,-473.862679,-473.854804,-473.85386,-473.895927,27.841,-1474.5557887041,-1482.05703129,-1489.760959283,-1378.771559926 -gdb_31374,COC1=NC(=N)C=CN1,2.9291,1.42479,0.96435,5.2056,76.36,-0.2063,-0.0073,0.199,1171.4551,0.12656,-434.110221,-434.102122,-434.101178,-434.143077,29.921,-1605.348744592,-1614.4865306501,-1623.376450653,-1495.84340402 -gdb_31375,COC1=NC(=N)C=CO1,2.97819,1.44361,0.97831,2.8428,71.91,-0.2346,-0.0228,0.2119,1145.5898,0.114113,-453.977558,-453.969798,-453.968853,-454.010163,28.363,-1534.37245662,-1542.834415485,-1551.130711974,-1431.447175422 -gdb_31376,COC1=NC(=N)N=CN1,3.1057,1.41373,0.97747,6.011,72,-0.2257,-0.024,0.2017,1144.065,0.114808,-450.164679,-450.156685,-450.15574,-450.197831,28.774,-1490.91745837,-1499.23195262,-1507.528249109,-1387.975234429 -gdb_31377,COC1=NC(=N)N=CO1,3.15921,1.43205,0.99155,3.4709,67.74,-0.2525,-0.0392,0.2133,1118.6592,0.10234,-470.034147,-470.026485,-470.02554,-470.066926,27.327,-1421.278392077,-1428.912666571,-1436.615967055,-1324.839671412 -gdb_31378,COc1[nH]ccc(=O)n1,2.95141,1.42124,0.96512,6.2749,70.66,-0.23,-0.0193,0.2107,1152.6717,0.11429,-454.008671,-454.000762,-453.999818,-454.041431,28.861,-1553.896144137,-1562.2646041611,-1570.561528159,-1451.068126834 -gdb_31379,COc1nc(=O)cco1,3.00159,1.43938,0.97886,3.8308,66.35,-0.249,-0.0377,0.2113,1127.152,0.101637,-473.873978,-473.866312,-473.865368,-473.906614,27.507,-1481.6460128951,-1489.278404862,-1496.982332855,-1385.477748609 -gdb_31380,COc1nc(=O)nco1,3.16245,1.4335,0.99256,5.0778,61.91,-0.2675,-0.0503,0.2173,1098.6116,0.089813,-489.931999,-489.924404,-489.92346,-489.964922,26.494,-1369.4505412401,-1376.238306093,-1383.349238081,-1279.839746004 -gdb_31381,c1c([nH]cnc1=O)CN,3.87004,1.11703,0.88782,8.629,74.72,-0.2224,-0.0208,0.2016,1253.3173,0.127542,-434.120596,-434.112719,-434.111775,-434.153415,29.418,-1611.859150467,-1621.1362435231,-1630.0261635261,-1502.330592062 -gdb_31382,c1coc(nc1=O)CN,2.90775,1.34366,0.92859,4.26,69.41,-0.2507,-0.0446,0.2061,1190.3073,0.113927,-453.987791,-453.979732,-453.978788,-454.021178,28.992,-1540.793756217,-1549.068089891,-1557.365013889,-1438.359187057 -gdb_31383,[NH3+]CC1=NC(=O)N=C[N-]1,2.97351,1.37256,0.95251,6.7438,69.35,-0.2565,-0.0527,0.2037,1164.0116,0.115909,-450.192382,-450.184655,-450.183711,-450.225151,28.203,-1508.301340197,-1516.7833793501,-1525.0803033481,-1405.118780309 -gdb_31384,OCC1=CC(=N)N=CN1,3.80267,1.1195,0.89092,5.0546,77.26,-0.2091,-0.0211,0.188,1248.7237,0.127051,-434.099615,-434.09167,-434.090726,-434.132502,29.768,-1598.693384138,-1607.927806582,-1616.817726585,-1489.207496345 -gdb_31385,OCC1=CC(=N)N=CO1,3.09136,1.2578,0.90259,3.6608,72.33,-0.2379,-0.0312,0.2067,1211.5318,0.113956,-453.966328,-453.958495,-453.957551,-453.99916,28.81,-1527.32553055,-1535.7416812581,-1544.0386052561,-1424.542693895 -gdb_31386,c1c[nH]c(cc1=O)CO,2.87885,1.262,0.88405,7.8828,75.65,-0.2089,-0.0079,0.201,1243.217,0.125496,-437.933917,-437.925579,-437.924635,-437.967479,30.572,-1655.5915076951,-1664.5799466111,-1673.4698666141,-1546.8893786431 -gdb_31387,c1coc(cc1=O)CO,2.93388,1.26205,0.89104,4.2592,70.72,-0.2347,-0.0365,0.1983,1220.859,0.113285,-457.802482,-457.794669,-457.793725,-457.835217,28.949,-1585.3858007751,-1593.815129172,-1602.11205317,-1482.902285913 -gdb_31388,c1c(ocnc1=O)CO,3.09612,1.25703,0.90249,5.1595,66.17,-0.2523,-0.0458,0.2065,1191.3305,0.101396,-473.861377,-473.85363,-473.852686,-473.894261,27.997,-1473.7387719861,-1481.3203357241,-1489.0242637171,-1377.726129932 -gdb_31389,OCC1=NC(=N)C=CN1,2.81624,1.39135,0.93671,5.6701,76.53,-0.2188,-0.0242,0.1947,1186.8304,0.12654,-434.103055,-434.095083,-434.094139,-434.135932,29.914,-1600.852015098,-1610.069494799,-1618.959414802,-1491.3598522151 -gdb_31390,OCC1=NC(=N)C=CO1,2.87618,1.39192,0.94347,3.2117,72.05,-0.2478,-0.0363,0.2114,1167.3089,0.113764,-453.97132,-453.963509,-453.962565,-454.004102,28.774,-1530.458055478,-1538.888011384,-1547.184935382,-1427.643843373 -gdb_31391,OCC1=NC(=N)N=CN1,2.9817,1.37814,0.94809,6.6601,72.13,-0.2403,-0.0424,0.1979,1160.3861,0.114656,-450.15616,-450.148277,-450.147332,-450.189331,28.824,-1485.571709199,-1493.955856948,-1502.252153437,-1382.641407929 -gdb_31392,OCC1=NC(=N)N=CO1,3.04825,1.37875,0.95497,4.2486,67.8,-0.2701,-0.052,0.2181,1141.062,0.101876,-470.026639,-470.018917,-470.017973,-470.059618,27.758,-1416.567054505,-1424.163678459,-1431.867606452,-1320.25383564 -gdb_31393,c1coc(nc1=O)CO,2.90224,1.38567,0.94337,4.9899,66.35,-0.2624,-0.0533,0.2091,1149.7828,0.101252,-473.866638,-473.858937,-473.857993,-473.899462,27.888,-1477.0400968351,-1484.6505259871,-1492.3544539801,-1380.989804241 -gdb_31394,c1nc(=O)nc(o1)CO,3.05928,1.37731,0.95536,4.9192,61.85,-0.2797,-0.0646,0.2151,1121.7258,0.089241,-489.922768,-489.915072,-489.914128,-489.956061,26.982,-1363.6580056611,-1370.382392105,-1377.493324093,-1274.279388755 -gdb_31395,CCC1=CC(=N)OC=C1,3.34394,1.12546,0.89735,3.5778,85.39,-0.2091,-0.0402,0.1689,1313.7329,0.148574,-401.991826,-401.98348,-401.982535,-402.025229,31.443,-1828.263159225,-1839.024311066,-1849.09959557,-1706.3463181421 -gdb_31396,CCC1=CC(=N)OC=N1,3.56445,1.14057,0.91828,1.7443,80.93,-0.2327,-0.0507,0.182,1274.315,0.137043,-418.053074,-418.044895,-418.043951,-418.086315,30.329,-1718.092659113,-1728.0694247041,-1737.552340712,-1602.4515355391 -gdb_31397,CCc1cc[nH]c(=O)c1,3.24879,1.12886,0.89476,4.2213,83.21,-0.2122,-0.0319,0.1804,1310.8951,0.149686,-402.032086,-402.023865,-402.02292,-402.065346,31.165,-1853.5266715651,-1864.3662620311,-1874.441546535,-1731.520096695 -gdb_31398,CCc1cc(=O)[nH]cn1,3.49027,1.13894,0.91301,2.486,78.75,-0.2396,-0.0415,0.1981,1273.1397,0.138161,-418.090618,-418.082567,-418.081623,-418.123742,29.976,-1741.6518570091,-1751.708943752,-1761.19185976,-1625.9373148821 -gdb_31399,CCc1ccoc(=O)c1,3.34812,1.12739,0.89979,4.9657,79.22,-0.2331,-0.052,0.1811,1289.9016,0.136446,-421.896476,-421.888298,-421.887354,-421.929823,30.41,-1780.7011145701,-1790.6791351791,-1800.1620511871,-1665.4866971161 -gdb_31400,CCc1cc(=O)ocn1,3.57881,1.14127,0.91979,3.1836,74.82,-0.2602,-0.0629,0.1973,1251.214,0.12486,-437.956907,-437.948878,-437.947933,-437.990104,29.349,-1670.0179396051,-1679.200278802,-1688.089571296,-1561.086769768 -gdb_31401,CCC1=NC(=N)NC=N1,2.93248,1.35552,0.9376,2.2953,78.93,-0.2315,-0.0481,0.1834,1225.8097,0.138378,-414.24615,-414.237999,-414.237054,-414.279349,30.164,-1678.374476958,-1688.368185292,-1697.850473791,-1562.3468078401 -gdb_31402,CCC1=NC(=N)OC=C1,2.9296,1.32614,0.92319,4.6927,80.29,-0.2306,-0.0564,0.1742,1243.0024,0.136265,-418.044884,-418.036571,-418.035627,-418.078479,30.671,-1712.953360403,-1722.846039788,-1732.328955796,-1597.534375015 -gdb_31403,CCC1=NC(=N)OC=N1,3.02027,1.34505,0.94127,2.9756,75.34,-0.2578,-0.0669,0.1909,1209.3975,0.124736,-434.108075,-434.099932,-434.098987,-434.141476,29.577,-1604.002110278,-1613.1122859401,-1622.0015784341,-1494.838762111 -gdb_31404,CCc1cc[nH]c(=O)n1,2.86233,1.33578,0.92099,5.504,78.46,-0.234,-0.0473,0.1866,1240.4302,0.137517,-418.086333,-418.078155,-418.077211,-418.119709,30.325,-1738.9629809441,-1748.940374044,-1758.423290052,-1623.406571085 -gdb_31405,CCc1nc[nH]c(=O)n1,2.95039,1.355,0.93916,3.968,73.46,-0.2605,-0.0574,0.2031,1206.3407,0.125959,-434.146877,-434.138874,-434.13793,-434.18005,29.177,-1628.3507144961,-1637.548741418,-1646.438661421,-1519.044294277 -gdb_31406,CCc1ccoc(=O)n1,2.94086,1.32964,0.92601,5.6224,74.44,-0.2589,-0.0678,0.191,1220.8933,0.124109,-437.950447,-437.942282,-437.941338,-437.983972,29.691,-1665.964231465,-1675.061229438,-1683.951149441,-1557.23888458 -gdb_31407,CCc1ncoc(=O)n1,3.03145,1.34899,0.94429,3.6959,69.55,-0.283,-0.0791,0.2039,1187.2373,0.112523,-454.0127,-454.004683,-454.003739,-454.04605,28.651,-1556.424377898,-1564.72506695,-1573.021990948,-1453.966590905 -gdb_31408,CNC1=CC(=N)OC=C1,3.85677,1.11437,0.87077,5.154,84.79,-0.186,-0.0245,0.1614,1298.0755,0.13714,-418.038715,-418.030251,-418.029307,-418.072063,31.553,-1709.082257382,-1718.8801829081,-1728.363098916,-1593.508277271 -gdb_31409,CNC1=CC(=N)OC=N1,4.08774,1.13751,0.89636,3.4962,81.1,-0.1984,-0.0344,0.164,1254.2066,0.125646,-434.104631,-434.096242,-434.095298,-434.138364,30.306,-1601.840969282,-1610.7967777301,-1619.686697733,-1492.8859541031 -gdb_31410,CNc1cc[nH]c(=O)c1,2.98017,1.26578,0.89395,5.343,81.28,-0.1987,-0.0106,0.1881,1258.8879,0.138193,-418.081987,-418.073652,-418.072708,-418.114884,31.438,-1736.2358268301,-1746.114701017,-1755.597617025,-1620.37884016 -gdb_31411,CNc1cc(=O)[nH]cn1,4.02355,1.13528,0.89112,3.6916,78.23,-0.2072,-0.0246,0.1825,1251.7734,0.126724,-434.143821,-434.135541,-434.134597,-434.177329,30.033,-1626.433046992,-1635.457253921,-1644.347173924,-1517.336842288 -gdb_31412,CNc1ccoc(=O)c1,3.06649,1.26078,0.89849,6.8022,77.37,-0.213,-0.0267,0.1862,1238.8047,0.124759,-437.94934,-437.940777,-437.939833,-437.984044,30.776,-1665.2695790021,-1674.1168283931,-1683.0067483961,-1557.284065228 -gdb_31413,CNc1cc(=O)ocn1,4.09587,1.13465,0.89353,5.2886,75.07,-0.2212,-0.04,0.1812,1234.7705,0.113553,-454.012507,-454.004241,-454.003297,-454.046852,29.283,-1556.3032686611,-1564.447707972,-1572.74463197,-1454.469853123 -gdb_31414,CNC1=NC(=N)OC=C1,3.02304,1.36388,0.94542,5.8393,78.77,-0.2132,-0.0317,0.1816,1195.1688,0.125221,-434.105497,-434.096907,-434.095963,-434.139936,30.712,-1602.384392076,-1611.214071215,-1620.103991218,-1493.872398251 -gdb_31415,CNC1=NC(=N)OC=N1,4.03915,1.20014,0.93066,4.3285,75.96,-0.226,-0.0453,0.1807,1202.7229,0.114293,-450.170292,-450.162153,-450.161209,-450.203774,29.026,-1494.439666387,-1502.663171832,-1510.96009583,-1391.704520416 -gdb_31416,CNc1cc[nH]c(=O)n1,2.94767,1.37671,0.94394,6.1188,76.97,-0.2231,-0.0231,0.2,1191.5792,0.126332,-434.146444,-434.137937,-434.136993,-434.181026,30.432,-1628.079003099,-1636.960765485,-1645.850685488,-1519.656743061 -gdb_31417,CNc1nc[nH]c(=O)n1,3.05491,1.39481,0.96333,4.3912,72.22,-0.2434,-0.0334,0.21,1157.4503,0.115302,-450.211702,-450.203566,-450.202621,-450.245529,28.836,-1520.424814077,-1528.650202049,-1536.946498538,-1417.906158711 -gdb_31418,CNc1ccoc(=O)n1,3.02354,1.37198,0.94932,7.0656,72.97,-0.2455,-0.0398,0.2057,1171.8191,0.113294,-454.013411,-454.005073,-454.004128,-454.047423,29.581,-1556.870536797,-1564.96979546,-1573.266091949,-1454.828160762 -gdb_31419,CNc1ncoc(=O)n1,3.12758,1.39028,0.96826,5.3315,68.45,-0.2618,-0.0501,0.2117,1138.7386,0.102061,-470.080578,-470.072478,-470.071534,-470.114604,28.214,-1450.414262456,-1457.773688008,-1465.477616001,-1354.758045514 -gdb_31420,COC1=CC(=N)NC=N1,3.99655,1.1729,0.91199,4.1414,79.19,-0.2007,-0.031,0.1697,1232.3343,0.126409,-434.106257,-434.098274,-434.097329,-434.13905,29.638,-1602.8612989161,-1612.071876018,-1620.961168512,-1493.3164252771 -gdb_31421,COC1=CC(=N)OC=C1,3.10348,1.29053,0.91682,3.0329,77.87,-0.2054,-0.0302,0.1752,1219.633,0.125182,-437.913799,-437.905942,-437.904997,-437.946289,29.737,-1642.967281633,-1652.2575523781,-1661.146844872,-1533.5924629331 -gdb_31422,COC1=CC(=N)OC=N1,4.12163,1.17438,0.91927,3.4412,75.33,-0.2171,-0.0481,0.169,1209.1044,0.113281,-453.976417,-453.968481,-453.967537,-454.009331,28.813,-1533.6564688511,-1542.0079861321,-1550.3049101301,-1430.9250879341 -gdb_31423,COc1cc[nH]c(=O)c1,3.02418,1.29606,0.91251,3.3704,76.11,-0.2118,-0.0215,0.1902,1218.6479,0.126244,-437.9545,-437.946753,-437.945809,-437.98682,29.494,-1668.5075254421,-1677.866822177,-1686.75674218,-1559.026030212 -gdb_31424,COc1cc(=O)[nH]cn1,4.05282,1.17004,0.91315,4.0942,72.95,-0.2266,-0.0383,0.1883,1208.1906,0.114544,-454.016333,-454.008594,-454.00765,-454.048916,28.346,-1558.7041180951,-1567.1792546491,-1575.4761786471,-1455.765031699 -gdb_31425,COc1ccoc(=O)c1,3.11097,1.29291,0.91868,4.6432,72.12,-0.2311,-0.0403,0.1907,1197.4576,0.113107,-457.819723,-457.812047,-457.811103,-457.852088,28.676,-1596.2046834441,-1604.7199805741,-1613.0169045721,-1493.4889902521 -gdb_31426,COc1cc(=O)ocn1,4.12644,1.17553,0.92021,4.4661,69.27,-0.2437,-0.057,0.1867,1186.2264,0.101197,-473.883085,-473.875327,-473.874382,-473.915802,27.83,-1487.3607373581,-1494.935398497,-1502.638698981,-1391.2433013011 -gdb_31427,COC1=NC(=N)NC=N1,3.06487,1.44274,0.98706,1.0271,72.12,-0.2303,-0.0404,0.1899,1134.4284,0.115589,-450.177624,-450.169981,-450.169037,-450.210052,28.074,-1499.040562375,-1507.575312284,-1515.872236282,-1395.6440219181 -gdb_31428,COC1=NC(=N)OC=C1,3.05811,1.40464,0.96839,3.6886,73.36,-0.2294,-0.0453,0.1841,1153.6284,0.113416,-453.978752,-453.970919,-453.969974,-454.011509,28.736,-1535.121702366,-1543.537853074,-1551.834149563,-1432.291802536 -gdb_31429,COC1=NC(=N)OC=N1,3.15194,1.4343,0.99189,1.7661,68.53,-0.2526,-0.058,0.1947,1117.2899,0.102026,-470.040179,-470.032543,-470.031598,-470.072797,27.495,-1425.063526365,-1432.714116093,-1440.417416577,-1328.523776751 -gdb_31430,COc1cc[nH]c(=O)n1,2.9871,1.41447,0.96574,4.3114,71.81,-0.2349,-0.0367,0.1982,1151.1924,0.114617,-454.020417,-454.012719,-454.011775,-454.052888,28.412,-1561.2668648511,-1569.767729274,-1578.064653272,-1458.257497447 -gdb_31431,COc1nc[nH]c(=O)n1,3.07827,1.44474,0.98938,2.6358,66.86,-0.2656,-0.0488,0.2168,1114.3018,0.10322,-470.079606,-470.072109,-470.071164,-470.111978,27.093,-1449.8043237081,-1457.542137187,-1465.245437671,-1353.1102068801 -gdb_31432,COc1ccoc(=O)n1,3.06629,1.40998,0.97175,4.7842,67.81,-0.2595,-0.055,0.2045,1131.3852,0.101328,-473.885313,-473.877645,-473.876701,-473.917942,27.706,-1488.75882741,-1496.389964359,-1504.0938923521,-1392.586170561 -gdb_31433,COc1ncoc(=O)n1,3.15705,1.44001,0.99514,2.8558,63.05,-0.2896,-0.0677,0.2218,1095.4147,0.089873,-489.946236,-489.938731,-489.937787,-489.978775,26.543,-1378.3843868731,-1385.228627536,-1392.339559524,-1288.532628181 -gdb_31434,NCC1=NC(=N)NC=N1,2.96816,1.34783,0.93662,2.6605,74.85,-0.2362,-0.0527,0.1835,1197.1581,0.127744,-430.28869,-430.280572,-430.279628,-430.321996,29.64,-1556.464538474,-1565.589774352,-1574.479694355,-1446.881386786 -gdb_31435,OCC1=CC(=N)OC=C1,3.00476,1.2461,0.88567,4.7878,78.03,-0.2079,-0.0371,0.1708,1245.1977,0.124751,-437.910809,-437.902617,-437.901673,-437.944007,30.318,-1641.091029723,-1650.1710849531,-1659.0610049561,-1532.160487395 -gdb_31436,OCC1=CC(=N)OC=N1,3.8853,1.12953,0.90155,2.1432,73.18,-0.2427,-0.0614,0.1813,1223.7494,0.113798,-453.97305,-453.965262,-453.964318,-454.005902,28.766,-1531.543646048,-1539.9880346611,-1548.2849586591,-1428.7733595731 -gdb_31437,c1c[nH]c(=O)cc1CO,2.92787,1.25257,0.88209,5.3591,75.95,-0.2109,-0.0284,0.1825,1244.054,0.125839,-437.95099,-437.942903,-437.941959,-437.984102,30.07,-1666.3049688521,-1675.450912527,-1684.34083253,-1557.3204607501 -gdb_31438,c1c(nc[nH]c1=O)CO,3.90019,1.12055,0.88853,2.9634,71.12,-0.2485,-0.0537,0.1948,1226.2378,0.114876,-454.011413,-454.003759,-454.002815,-454.044189,28.371,-1555.6167738151,-1564.1452486341,-1572.4421726321,-1452.798796656 -gdb_31439,c1coc(=O)cc1CO,3.01392,1.24867,0.88777,6.2002,72.01,-0.2321,-0.049,0.183,1222.6013,0.112607,-457.81551,-457.807497,-457.806553,-457.848582,29.297,-1593.5609880271,-1601.864814624,-1610.161738622,-1491.288943698 -gdb_31440,c1c(ncoc1=O)CO,3.10358,1.2549,0.9017,3.0126,66.82,-0.2644,-0.0657,0.1987,1191.7148,0.101348,-473.876783,-473.869091,-473.868147,-473.909425,28.068,-1483.4061756401,-1491.022252373,-1498.726180366,-1387.241676408 -gdb_31441,OCC1=NC(=N)NC=N1,2.96811,1.3881,0.95133,3.7282,72.22,-0.2449,-0.0619,0.183,1156.7092,0.115214,-450.169425,-450.161748,-450.160804,-450.201978,28.467,-1493.895616084,-1502.409030687,-1510.705954685,-1390.577514252 -gdb_31442,OCC1=NC(=N)OC=C1,2.95899,1.36176,0.93799,5.2693,73.66,-0.2437,-0.0698,0.1739,1171.9031,0.113111,-453.968675,-453.9609,-453.959956,-454.001496,28.861,-1528.798294173,-1537.250840403,-1545.547764401,-1426.008554919 -gdb_31443,OCC1=NC(=N)OC=N1,3.05569,1.37654,0.9546,4.0539,68.79,-0.2711,-0.0805,0.1906,1140.6872,0.101488,-470.030437,-470.022749,-470.021805,-470.063199,27.933,-1418.950333687,-1426.568292947,-1434.27222094,-1322.500945369 -gdb_31444,c1c[nH]c(=O)nc1CO,2.95654,1.32014,0.91785,6.5895,71.9,-0.2337,-0.0475,0.1861,1193.4354,0.113695,-453.998805,-453.990787,-453.989843,-454.032137,29.12,-1547.7051403431,-1556.0052018861,-1564.302125884,-1445.236058188 -gdb_31445,c1[nH]c(=O)nc(n1)CO,2.98584,1.38811,0.95314,5.235,66.85,-0.2666,-0.0714,0.1953,1137.226,0.102805,-470.07019,-470.06268,-470.061736,-470.102673,27.442,-1443.8956989641,-1451.625354826,-1459.329282819,-1347.271235635 -gdb_31446,c1coc(=O)nc1CO,2.97351,1.36421,0.94061,5.4672,67.93,-0.2699,-0.0815,0.1884,1150.4434,0.100914,-473.873616,-473.865977,-473.865033,-473.906366,27.902,-1481.4188546371,-1489.068189347,-1496.77211734,-1385.322126377 -gdb_31447,c1nc(nc(=O)o1)CO,3.07083,1.37896,0.95724,3.6038,63.17,-0.2813,-0.0928,0.1885,1119.3287,0.089204,-489.934436,-489.926852,-489.925908,-489.967172,27.042,-1370.9797806731,-1377.774448125,-1384.885380113,-1281.251641254 -gdb_31448,CCc1cc(c[nH]1)C#C,5.15306,0.84794,0.77163,3.0037,90.8,-0.1983,0.0186,0.2169,1498.3161,0.147607,-364.830705,-364.821693,-364.820749,-364.864789,33.831,-1863.8341343991,-1874.1779927551,-1884.253904768,-1742.6006506171 -gdb_31449,CCc1cc(c[nH]1)C#N,5.18311,0.84843,0.77253,6.7179,84.03,-0.2254,-0.0035,0.2219,1466.5288,0.137746,-380.93929,-380.930743,-380.929798,-380.973174,31.329,-1783.3680278201,-1793.1144976081,-1802.596786107,-1668.3864162051 -gdb_31450,CCc1cc(co1)C#C,5.6019,0.85062,0.78011,1.0033,86.05,-0.2155,-0.004,0.2116,1470.3828,0.135076,-384.699254,-384.690516,-384.689572,-384.733067,32.389,-1793.6183873351,-1803.2456304131,-1812.728546421,-1678.9524127471 -gdb_31451,CCc1cc(co1)C#N,5.62199,0.85121,0.78095,4.7298,79.62,-0.243,-0.0275,0.2155,1439.1015,0.125022,-400.805354,-400.797029,-400.796084,-400.838982,30.069,-1711.5929208911,-1720.5901449331,-1729.479437427,-1603.1882311051 -gdb_31452,CCc1[nH]cc(n1)C#C,4.62445,0.91304,0.81312,4.0794,86.11,-0.2099,0.0091,0.219,1424.2452,0.136138,-380.890489,-380.881692,-380.880748,-380.924734,32.491,-1752.744961111,-1762.334553649,-1771.817469657,-1637.989880245 -gdb_31453,CCc1[nH]cc(n1)C#N,4.68769,0.91112,0.81358,7.5558,79.47,-0.2421,-0.0145,0.2276,1395.0453,0.126085,-396.997111,-396.988728,-396.987784,-397.031454,30.121,-1671.0470543651,-1680.007255376,-1688.897175379,-1562.730843348 -gdb_31454,CCc1nc(co1)C#C,5.39988,0.89429,0.81187,1.7348,81.43,-0.2291,-0.0146,0.2146,1410.1274,0.123596,-400.760199,-400.751648,-400.750704,-400.794089,31.16,-1683.257751996,-1692.113159004,-1701.003079007,-1575.017469568 -gdb_31455,CCc1nc(co1)C#N,5.41955,0.89471,0.81292,5.3653,75.1,-0.2629,-0.0392,0.2237,1380.0604,0.113411,-416.864202,-416.856046,-416.855102,-416.897894,28.935,-1599.916399179,-1608.1304919891,-1616.427415987,-1497.929243936 -gdb_31456,CNc1cc(c[nH]1)C#C,5.22349,0.87151,0.78613,2.7271,87.31,-0.1903,0.0199,0.2101,1447.5445,0.13633,-380.867721,-380.858768,-380.857824,-380.901758,33.289,-1738.4578361991,-1747.9495373331,-1757.432453341,-1623.572233461 -gdb_31457,CNc1cc(c[nH]1)C#N,5.35728,0.86845,0.78499,6.5855,80.78,-0.2112,-0.002,0.2091,1418.3872,0.126428,-396.976444,-396.96793,-396.966986,-397.010364,30.844,-1658.0783258621,-1666.9563231941,-1675.846243197,-1549.496678538 -gdb_31458,CNc1cc(co1)C#C,6.61163,0.86195,0.77516,2.1749,83.75,-0.1869,0.0033,0.1902,1433.0925,0.123648,-400.738471,-400.729685,-400.728741,-400.772306,32.269,-1669.623236444,-1678.3311788371,-1687.22109884,-1561.3484410211 -gdb_31459,CNc1cc(co1)C#N,6.69553,0.86232,0.77451,5.8425,77.5,-0.2059,-0.0195,0.1863,1402.4459,0.113551,-416.845201,-416.83681,-416.835866,-416.878848,30.016,-1587.99310067,-1596.0597288651,-1604.356652863,-1485.977707522 -gdb_31460,CNc1[nH]cc(n1)C#C,6.14374,0.89424,0.79178,4.5309,83.58,-0.1886,0.0142,0.2029,1407.0283,0.124718,-396.932875,-396.924076,-396.923132,-396.966515,32.382,-1630.738386241,-1639.437543508,-1648.327463511,-1521.981036397 -gdb_31461,CNc1[nH]cc(n1)C#N,6.24158,0.89356,0.79104,8.3073,77.03,-0.2117,-0.0085,0.2032,1377.5097,0.114642,-413.040151,-413.031773,-413.030829,-413.073563,30.078,-1549.450870381,-1557.525028684,-1565.821952682,-1446.927822452 -gdb_31462,CNc1nc(co1)C#C,6.65142,0.90003,0.80034,2.5866,79.05,-0.2029,-0.0047,0.1982,1379.2355,0.112333,-416.805599,-416.797022,-416.796078,-416.839093,31.009,-1563.142489252,-1571.0924007731,-1579.389324771,-1461.031087227 -gdb_31463,CNc1nc(co1)C#N,6.71679,0.89979,0.80005,6.514,72.8,-0.2257,-0.0286,0.1971,1349.8835,0.102111,-432.910515,-432.902301,-432.901356,-432.943861,28.845,-1480.374052152,-1487.6625691871,-1495.365869671,-1384.547152762 -gdb_31464,COc1cc(c[nH]1)C#C,4.36263,0.96417,0.79364,2.4576,82.56,-0.1878,0.019,0.2067,1384.7411,0.123743,-400.744889,-400.736165,-400.735221,-400.778297,32.476,-1673.6505892061,-1682.3974371571,-1691.28735716,-1565.10784744 -gdb_31465,COc1cc(c[nH]1)C#N,4.40038,0.96385,0.79467,6.2087,76.14,-0.2115,-0.0035,0.208,1354.4718,0.113911,-416.853394,-416.845159,-416.844215,-416.886541,29.941,-1593.134281907,-1601.2988015061,-1609.595725504,-1490.8051342591 -gdb_31466,COc1cc(co1)C#C,6.97865,0.87854,0.78419,1.7544,78.89,-0.2014,-0.0019,0.1996,1392.8456,0.111053,-420.611865,-420.603274,-420.602329,-420.646011,31.034,-1602.4477704851,-1610.389524389,-1618.685820878,-1501.105694494 -gdb_31467,COc1cc(co1)C#N,6.99279,0.87923,0.78492,5.5357,72.67,-0.2239,-0.0258,0.1981,1361.8137,0.100989,-436.717739,-436.709568,-436.708624,-436.751572,28.723,-1520.2804870071,-1527.5966144381,-1535.300542431,-1425.1193746661 -gdb_31468,COc1[nH]cc(n1)C#C,4.07632,1.0469,0.83737,2.9033,78.09,-0.2012,0.0083,0.2095,1311.1745,0.112539,-416.811019,-416.802551,-416.801607,-416.844241,31.004,-1566.543588032,-1574.5618980341,-1582.858822032,-1464.2615035591 -gdb_31469,COc1[nH]cc(n1)C#N,4.11657,1.04566,0.83826,6.548,71.77,-0.2296,-0.0155,0.2141,1282.6866,0.102522,-432.917531,-432.909509,-432.908565,-432.950529,28.615,-1484.776655296,-1492.185654059,-1499.889582052,-1388.731382774 -gdb_31470,COc1nc(co1)C#C,6.8944,0.91929,0.81534,3.2254,74.24,-0.2212,-0.0127,0.2084,1336.166,0.099858,-436.674591,-436.666329,-436.665385,-436.707862,29.594,-1493.2047286751,-1500.4637527871,-1508.1676807801,-1397.690956276 -gdb_31471,COc1nc(co1)C#N,6.92461,0.91961,0.81602,6.6239,68.03,-0.2496,-0.0379,0.2117,1306.4185,0.089683,-452.778262,-452.770398,-452.769453,-452.811323,27.37,-1409.65504287,-1416.2746353111,-1423.38493979,-1320.3868675481 -gdb_31472,C#Cc1coc(n1)CN,3.97529,1.00224,0.80772,1.4776,76.76,-0.233,-0.0184,0.2147,1353.8103,0.112858,-416.801553,-416.79309,-416.792146,-416.835286,30.65,-1560.603587838,-1568.625035385,-1576.921959383,-1458.642160464 -gdb_31473,c1c(nc(o1)CN)C#N,5.92243,0.88814,0.80239,6.0215,71.19,-0.2609,-0.0405,0.2204,1356.1727,0.102567,-432.901566,-432.893495,-432.892551,-432.93506,28.44,-1474.758474111,-1482.136724933,-1489.840652926,-1379.024446053 -gdb_31474,C#Cc1cc([nH]c1)CO,6.34056,0.8377,0.75335,3.4179,83.67,-0.1991,0.019,0.218,1447.3194,0.124313,-400.750929,-400.742264,-400.74132,-400.784463,32.297,-1677.4407435661,-1686.224614548,-1695.114534551,-1568.9770679341 -gdb_31475,c1c(c[nH]c1CO)C#N,4.20867,0.92754,0.77088,7.6503,76.78,-0.2266,-0.004,0.2226,1387.5808,0.114032,-416.855052,-416.846666,-416.845721,-416.889175,30.069,-1594.1746918291,-1602.2444575691,-1610.540754058,-1492.4579929651 -gdb_31476,C#Cc1cc(oc1)CO,4.33222,0.92619,0.77287,1.0307,78.03,-0.222,-0.0101,0.2119,1396.7053,0.11174,-420.616873,-420.60846,-420.607516,-420.650373,30.944,-1605.5903355571,-1613.6437860631,-1621.940710061,-1503.842888752 -gdb_31477,c1c(coc1CO)C#N,4.36083,0.92638,0.77288,4.0777,71.68,-0.2492,-0.0331,0.2161,1367.2242,0.101613,-436.722382,-436.714373,-436.713429,-436.755692,28.667,-1523.1940112941,-1530.6117951831,-1538.315723176,-1427.704711746 -gdb_31478,C#Cc1c[nH]c(n1)CO,6.43828,0.87678,0.77768,4.0125,78.52,-0.2092,0.0111,0.2203,1389.7743,0.112643,-416.811012,-416.802457,-416.801513,-416.844706,31.132,-1566.539195469,-1574.502912188,-1582.799836186,-1464.553295244 -gdb_31479,c1c(nc([nH]1)CO)C#N,6.48559,0.87832,0.77857,7.747,71.88,-0.2412,-0.0124,0.2288,1358.0113,0.10256,-432.917717,-432.909562,-432.908618,-432.951358,28.786,-1484.89337197,-1492.2189120361,-1499.922840029,-1389.2515877351 -gdb_31480,C#Cc1coc(n1)CO,3.95794,1.02576,0.81878,2.5294,73.45,-0.2401,-0.0261,0.214,1312.0026,0.099752,-436.67894,-436.670435,-436.669491,-436.714117,29.902,-1495.9337653161,-1503.040304741,-1510.744232734,-1401.616025071 -gdb_31481,c1c(nc(o1)CO)C#N,4.03198,1.01544,0.81634,4.2436,67.26,-0.2725,-0.0499,0.2226,1289.2921,0.089707,-452.781321,-452.773358,-452.772414,-452.814707,27.68,-1411.574592901,-1418.132061951,-1425.242993939,-1322.510358004 -gdb_31482,Cc1cc([nH]c1C)CO,3.11482,1.04725,0.82084,1.0243,85.58,-0.1905,0.0356,0.2261,1436.3584,0.170369,-403.196236,-403.186111,-403.185167,-403.232371,36.044,-1956.1896540011,-1967.6115728191,-1978.873476842,-1822.6162057341 -gdb_31483,Cc1cc(oc1C)CO,3.10248,1.07111,0.84527,2.0191,80.98,-0.2081,0.017,0.2251,1398.5462,0.157855,-423.066654,-423.056837,-423.055893,-423.101963,34.805,-1887.1467212581,-1897.8733601041,-1908.5422681221,-1759.7925146901 -gdb_31484,Cc1c(oc(n1)CN)C,3.14164,1.11173,0.83741,2.172,79.65,-0.2196,0.0148,0.2344,1396.8671,0.159165,-419.255264,-419.245455,-419.244511,-419.290634,34.463,-1844.6260839091,-1855.3571153181,-1866.026023336,-1716.9499652241 -gdb_31485,Cc1c(nc([nH]1)CO)C,3.1492,1.11317,0.83984,2.9336,80.77,-0.1966,0.038,0.2346,1384.2172,0.158836,-419.259061,-419.249147,-419.248203,-419.29448,34.949,-1847.008735582,-1857.6738785461,-1868.342786564,-1719.3633648381 -gdb_31486,Cc1c(oc(n1)CO)C,3.15662,1.13277,0.84677,3.2379,76.31,-0.2271,0.0069,0.2339,1356.6339,0.146246,-439.13356,-439.123901,-439.122957,-439.168643,33.667,-1780.526667068,-1790.4632720831,-1800.539184096,-1659.408017433 -gdb_31487,Cc1c(cc([nH]1)CO)N,3.20479,1.04641,0.82321,1.5464,82.06,-0.175,0.0359,0.2109,1402.9371,0.159465,-419.239563,-419.229548,-419.228604,-419.275188,35.883,-1834.7735651,-1845.3753296551,-1856.044237673,-1707.2574612101 -gdb_31488,Cc1c(cc(o1)CO)N,3.13869,1.07865,0.84973,2.251,77.72,-0.1887,0.0192,0.2079,1363.1434,0.147019,-439.110234,-439.10059,-439.099646,-439.145185,34.584,-1765.8893921341,-1775.8354097841,-1785.911321797,-1644.6879113111 -gdb_31489,Cc1c(nc(o1)CN)N,3.06208,1.12332,0.8794,2.6083,77.21,-0.1926,0.0104,0.2031,1341.7303,0.148503,-435.300897,-435.291269,-435.290324,-435.336262,34.147,-1724.657030762,-1734.612461047,-1744.687745551,-1603.355148499 -gdb_31490,Cc1c(nc([nH]1)CO)N,3.20939,1.11786,0.84369,2.3836,77.49,-0.1745,0.0376,0.2121,1349.9858,0.148087,-435.306124,-435.296371,-435.295426,-435.341048,34.67,-1727.937020305,-1737.8140119651,-1747.889296469,-1606.358406573 -gdb_31491,Cc1c(nc(o1)CO)N,3.21918,1.14104,0.85237,3.2227,73.11,-0.1993,0.0086,0.2079,1322.6186,0.135319,-455.179833,-455.17022,-455.169275,-455.214974,33.519,-1660.959219681,-1670.035509857,-1679.5177983561,-1546.254339535 -gdb_31492,Cc1cc([nH]c1N)CO,3.20994,1.04455,0.82504,1.6596,81.94,-0.1811,0.0401,0.2212,1406.0579,0.159696,-419.241277,-419.231435,-419.230491,-419.276353,35.685,-1835.849115526,-1846.559439138,-1857.228347156,-1707.988509195 -gdb_31493,Cc1c([nH]c(n1)CO)N,3.23028,1.10984,0.84454,2.4149,76.88,-0.1909,0.0396,0.2306,1354.7068,0.14787,-435.302991,-435.293171,-435.292227,-435.338287,34.66,-1725.971034608,-1735.805983165,-1745.881895178,-1604.625854224 -gdb_31494,Cc1cc(oc1N)CO,3.19854,1.06734,0.84949,2.5576,78.11,-0.1828,0.0276,0.2104,1368.9401,0.146904,-439.112377,-439.102667,-439.101723,-439.147422,34.663,-1767.234143921,-1777.138745977,-1787.21465799,-1646.091648944 -gdb_31495,Cc1c(oc(n1)CO)N,3.11849,1.11103,0.88045,2.7075,74.26,-0.1977,0.0101,0.2077,1322.0683,0.135584,-455.17637,-455.166899,-455.165955,-455.211499,33.391,-1658.7861560141,-1667.951552468,-1677.434468476,-1544.07374576 -gdb_31496,Cc1c(cc([nH]1)CO)O,3.22506,1.0512,0.8242,0.6958,78.05,-0.1792,0.033,0.2122,1376.8045,0.146881,-439.118478,-439.108656,-439.107712,-439.153715,35.075,-1771.0625763301,-1780.896897378,-1790.972809391,-1650.040563081 -gdb_31497,Cc1c(cc(o1)CO)O,3.27721,1.0599,0.81981,1.0547,73.84,-0.1949,0.0173,0.2122,1364.6579,0.134246,-458.987136,-458.977593,-458.976649,-459.022051,33.718,-1700.9152277471,-1710.0360710621,-1719.51898707,-1586.428720733 -gdb_31498,Cc1c(nc(o1)CN)O,3.25251,1.11895,0.84484,0.6081,72.53,-0.2053,0.0096,0.2149,1339.3762,0.135982,-455.18167,-455.172298,-455.171354,-455.216955,33.067,-1662.1119537141,-1671.339473559,-1680.822389567,-1547.4974348641 -gdb_31499,Cc1c(nc([nH]1)CO)O,3.23062,1.12288,0.84568,3.0346,73.45,-0.1827,0.0334,0.2161,1324.2218,0.135818,-455.187798,-455.17841,-455.177466,-455.222294,33.53,-1665.957328866,-1675.1748085671,-1684.657724575,-1550.847705415 -gdb_31500,Cc1c(nc(o1)CO)O,3.27571,1.13741,0.85345,1.5888,69.16,-0.2129,0.0016,0.2145,1301.0109,0.122932,-475.059309,-475.049978,-475.049034,-475.094335,32.383,-1597.60026346,-1605.9649584301,-1614.8548784331,-1489.5607839121 -gdb_31501,Cc1cc([nH]c1O)CO,3.24684,1.04495,0.82775,1.7753,77.74,-0.1798,0.0428,0.2226,1382.5721,0.146902,-439.119532,-439.109772,-439.108828,-439.154835,34.983,-1771.723970816,-1781.597197422,-1791.673109435,-1650.743373161 -gdb_31502,Cc1c([nH]c(n1)CO)O,3.2269,1.09369,0.84818,2.1422,73.11,-0.1928,0.031,0.2238,1335.8725,0.135513,-455.181676,-455.172169,-455.171225,-455.216726,33.712,-1662.115718768,-1671.258524898,-1680.741440906,-1547.3537353031 -gdb_31503,CC1=C([O-])OC(C[NH3+])=C1,1.85668,1.19007,0.73104,6.0164,83.32,-0.2295,-0.078,0.1515,1555.6453,0.142688,-439.135309,-439.123651,-439.122707,-439.175135,38.325,-1781.6241803091,-1790.306394833,-1800.382306846,-1663.481805861 -gdb_31504,CCc1cc(c([nH]1)C)C,3.02674,1.0362,0.82668,1.6797,92.84,-0.1817,0.0504,0.2321,1498.4868,0.193411,-367.273576,-367.26305,-367.262106,-367.310066,37.685,-2141.0544329101,-2154.0024536161,-2166.450349649,-1994.5888122381 -gdb_31505,CCc1cc(c(o1)C)C,3.04457,1.07748,0.84961,0.3621,88.57,-0.197,0.0304,0.2273,1451.1966,0.181134,-387.147632,-387.137548,-387.136604,-387.18311,36.187,-2074.2943779091,-2086.6312048491,-2098.486104877,-1933.9312822621 -gdb_31506,CCc1cc(c([nH]1)N)C,3.10511,1.03563,0.8312,0.8749,88.39,-0.1832,0.0548,0.238,1467.4127,0.182682,-383.318659,-383.30835,-383.307406,-383.354499,37.253,-2020.7402498131,-2032.9352597191,-2044.790159747,-1880.244122258 -gdb_31507,CCc1cc(c(o1)N)C,3.142,1.07465,0.85396,0.799,84.55,-0.1992,0.0291,0.2283,1420.6504,0.170244,-403.193585,-403.183639,-403.182695,-403.228945,35.837,-1954.5261276421,-1966.0603705711,-1977.322274594,-1820.4663599001 -gdb_31508,CCc1cc(c([nH]1)O)C,3.15178,1.0387,0.83156,0.6109,84.7,-0.1701,0.0596,0.2297,1443.5219,0.169813,-403.196668,-403.186412,-403.185468,-403.232593,36.713,-1956.4607378891,-1967.8004530281,-1979.062357051,-1822.7555127321 -gdb_31509,CCc1cc(c([nH]1)C)N,3.1077,1.03588,0.83137,1.4407,89.19,-0.1686,0.0505,0.2192,1463.9542,0.182507,-383.316869,-383.306446,-383.305502,-383.352972,37.499,-2019.617008703,-2031.7404825831,-2043.595382611,-1879.2859160151 -gdb_31510,CCc1cc(c(o1)C)N,3.07919,1.0856,0.85361,1.3242,85.22,-0.1793,0.0334,0.2128,1416.0764,0.170339,-403.19099,-403.181084,-403.18014,-403.22612,35.946,-1952.897741787,-1964.4570850761,-1975.718989099,-1818.693646975 -gdb_31511,CCc1cc(c(o1)N)N,3.19951,1.08073,0.85815,1.0301,81.28,-0.1795,0.0329,0.2124,1385.113,0.159948,-419.238609,-419.229153,-419.228209,-419.272886,35.303,-1834.1749215141,-1845.1274636001,-1855.796371618,-1705.8129354921 -gdb_31512,CCc1cc(c([nH]1)O)N,3.21312,1.03847,0.83435,1.0703,80.99,-0.1646,0.0531,0.2177,1410.5152,0.159128,-419.238252,-419.228326,-419.227382,-419.273191,36.353,-1833.950900801,-1844.6085136571,-1855.277421675,-1706.004325737 -gdb_31513,CCc1cc(c(o1)O)N,3.23169,1.08175,0.85913,0.3179,77.17,-0.1787,0.0334,0.212,1363.7055,0.147044,-439.113213,-439.103772,-439.102828,-439.147578,34.6,-1767.758741445,-1777.8321434221,-1787.908055435,-1646.1895403481 -gdb_31514,CCc1cc(c([nH]1)C)O,3.13053,1.03744,0.83192,1.6252,85.16,-0.1717,0.0481,0.2197,1439.5804,0.16983,-403.196012,-403.185714,-403.18477,-403.231958,36.776,-1956.0490919851,-1967.3624517461,-1978.624355769,-1822.3570445171 -gdb_31515,CCc1cc(c(o1)C)O,3.12464,1.08273,0.85395,1.6085,81.11,-0.1876,0.0276,0.2152,1392.5542,0.157566,-423.068667,-423.05879,-423.057846,-423.103964,35.164,-1888.4098968751,-1899.0988851811,-1909.767793199,-1761.0481601991 -gdb_31516,CCc1cc(c([nH]1)N)O,3.17159,1.04135,0.83627,0.7584,80.55,-0.1736,0.0525,0.2262,1408.3439,0.159218,-419.240225,-419.230187,-419.229243,-419.2757,36.254,-1835.1889760581,-1845.7763079061,-1856.445215924,-1707.578745818 -gdb_31517,CCc1cc(c(o1)N)O,3.22439,1.08084,0.86057,0.8017,77.72,-0.174,0.0357,0.2097,1360.7081,0.146816,-439.112051,-439.102453,-439.101509,-439.146746,34.765,-1767.0295759871,-1777.0044590511,-1787.0803710641,-1645.6674528601 -gdb_31518,CCc1cc(c([nH]1)O)O,3.28119,1.03623,0.83682,1.2555,76.68,-0.1681,0.0551,0.2232,1385.0563,0.146717,-439.116601,-439.106975,-439.106031,-439.151132,35.386,-1769.8847419371,-1779.842054749,-1789.917966762,-1648.4197073341 -gdb_31519,CCc1nc(c(o1)C)C,3.02112,1.1203,0.87385,1.4837,83.97,-0.2152,0.0172,0.2325,1405.7671,0.169878,-403.21372,-403.203863,-403.202919,-403.249086,34.974,-1967.1610213571,-1978.7511125871,-1990.01301661,-1833.105018669 -gdb_31520,CCc1nc(c(o1)N)C,3.10752,1.11776,0.87865,2.2599,79.97,-0.2181,0.0159,0.234,1375.0783,0.158913,-419.258807,-419.249095,-419.248151,-419.293943,34.681,-1846.849348296,-1857.6412480781,-1868.310156096,-1719.0263925051 -gdb_31521,CCc1[nH]c(c(n1)C)O,3.11188,1.08276,0.85796,2.2814,80.34,-0.1858,0.0471,0.233,1394.0185,0.158578,-419.260166,-419.250218,-419.249274,-419.295904,35.341,-1847.7021330271,-1858.3459406851,-1869.014848703,-1720.2569376541 -gdb_31522,CCc1nc(c(o1)C)N,3.04758,1.13125,0.8793,1.4092,80.8,-0.1885,0.0184,0.2068,1370.4928,0.15903,-419.260234,-419.250456,-419.249511,-419.295597,34.759,-1847.744803639,-1858.495287827,-1869.163568336,-1720.064292391 -gdb_31523,CCc1nc(c(o1)N)N,3.14915,1.12851,0.8842,2.0659,76.85,-0.188,0.0194,0.2074,1338.7532,0.14857,-435.306536,-435.297246,-435.296302,-435.340925,34.202,-1728.195554013,-1738.36308234,-1748.438994353,-1606.281222966 -gdb_31524,CCc1[nH]c(c(n1)N)O,3.26812,1.07496,0.86461,1.2895,76.36,-0.1855,0.0453,0.2308,1359.4527,0.148722,-435.308602,-435.299297,-435.298353,-435.343276,34.208,-1729.491987607,-1739.6501032991,-1749.726015312,-1607.756496625 -gdb_31525,CCc1[nH]c(c(n1)O)C,3.18852,1.08622,0.84721,2.7156,81.07,-0.1834,0.0365,0.2199,1397.0606,0.159346,-419.267591,-419.257955,-419.257011,-419.302824,34.837,-1852.361387352,-1863.200977818,-1873.869885836,-1724.599299934 -gdb_31526,CCc1nc(c(o1)C)O,3.08269,1.13161,0.88051,0.9311,76.79,-0.2013,0.0118,0.2131,1346.6974,0.14679,-439.140457,-439.13107,-439.130125,-439.175307,33.535,-1784.8545966411,-1794.9618841041,-1805.037168608,-1663.589737409 -gdb_31527,CCc1[nH]c(c(n1)O)N,3.20226,1.09293,0.85267,1.6426,76.3,-0.1858,0.0405,0.2263,1363.5145,0.148616,-435.311318,-435.301861,-435.300917,-435.346464,34.374,-1731.1963020511,-1741.259036375,-1751.334948388,-1609.756995317 -gdb_31528,CCc1nc(c(o1)N)O,3.11841,1.13605,0.88531,1.9756,72.74,-0.2041,0.0113,0.2154,1315.9692,0.135902,-455.1834,-455.17426,-455.173316,-455.217798,33.234,-1663.1975442841,-1672.570646217,-1682.053562225,-1548.026424951 -gdb_31529,CCc1[nH]c(c(n1)O)O,3.17617,1.08899,0.86697,1.5702,72.79,-0.1728,0.0405,0.2132,1334.499,0.135344,-455.185774,-455.176189,-455.175245,-455.220789,34.229,-1664.68725065,-1673.781111078,-1683.264027086,-1549.90330437 -gdb_31530,Cc1cc([nH]c1C)NC,3.10142,1.05918,0.8409,1.2497,89.4,-0.1724,0.0553,0.2277,1452.4794,0.182201,-383.310373,-383.299946,-383.299002,-383.346594,37.115,-2015.5407102391,-2027.661674083,-2039.516574111,-1875.283663613 -gdb_31531,Cc1cc(oc1C)NC,3.1704,1.12116,0.85247,1.1705,86.23,-0.1687,0.0467,0.2154,1403.8164,0.169845,-403.186399,-403.176342,-403.175398,-403.221713,35.907,-1950.016847968,-1961.481437398,-1972.743341421,-1815.9282148121 -gdb_31532,Cc1cc(oc1N)NC,3.27475,1.11675,0.85653,1.7919,82.29,-0.1701,0.0458,0.216,1374.4679,0.159138,-419.232482,-419.222707,-419.221763,-419.267212,35.491,-1830.3301738711,-1841.0825405861,-1851.751448604,-1702.252449426 -gdb_31533,Cc1cc([nH]c1O)NC,3.2197,1.0579,0.84623,0.3666,80.97,-0.1655,0.0604,0.2259,1399.2201,0.158506,-419.232963,-419.222757,-419.221813,-419.269037,36.153,-1830.6320057,-1841.1139160361,-1851.782824054,-1703.3976533511 -gdb_31534,Cc1cc(oc1O)NC,3.31588,1.11579,0.86131,2.4296,78.03,-0.1686,0.0473,0.2159,1351.3354,0.146315,-439.108083,-439.098337,-439.097393,-439.143081,34.696,-1764.5396202751,-1774.4216320071,-1784.49754402,-1643.367632375 -gdb_31535,Cc1c(cc([nH]1)NC)N,3.19482,1.05447,0.84434,1.5523,85.58,-0.1637,0.0541,0.2179,1420.9726,0.171278,-399.35349,-399.343142,-399.342198,-399.389627,36.896,-1893.992844448,-1905.27420125,-1916.536105273,-1760.060461033 -gdb_31536,Cc1c(cc(o1)NC)N,3.20136,1.13209,0.85587,0.8154,82.69,-0.1591,0.0528,0.2119,1368.2936,0.159074,-419.23012,-419.220232,-419.219287,-419.265069,35.674,-1828.847997613,-1839.529455811,-1850.19773632,-1700.907697639 -gdb_31537,CNc1cc(c(o1)N)N,3.32856,1.12519,0.86036,1.1139,78.84,-0.1597,0.0526,0.2122,1338.5467,0.148712,-435.278023,-435.268611,-435.267667,-435.312135,35.003,-1710.303389896,-1720.3943621251,-1730.470274138,-1588.215238856 -gdb_31538,CNc1cc(c([nH]1)O)N,3.36903,1.07261,0.82285,1.483,77.67,-0.1518,0.0569,0.2087,1373.8884,0.148122,-435.275296,-435.265671,-435.264727,-435.30937,35.715,-1708.5921728531,-1718.549485665,-1728.625397678,-1586.480176471 -gdb_31539,CNc1cc(c(o1)O)N,3.35427,1.1222,0.86374,1.1573,74.4,-0.161,0.0498,0.2108,1317.9524,0.135876,-455.151371,-455.142002,-455.141058,-455.185603,34.207,-1643.099058523,-1652.328460895,-1661.811376903,-1527.823772696 -gdb_31540,Cc1c(cc([nH]1)NC)O,3.21413,1.05861,0.84629,1.7924,81.65,-0.1668,0.0519,0.2187,1395.0788,0.158542,-419.23279,-419.222527,-419.221583,-419.268848,36.211,-1830.5234466431,-1840.9695889661,-1851.638496984,-1703.27905415 -gdb_31541,Cc1c(cc(o1)NC)O,3.24446,1.13054,0.85571,2.4884,78.5,-0.1643,0.0482,0.2125,1344.6986,0.146227,-439.107826,-439.097921,-439.096977,-439.143021,34.976,-1764.378350462,-1774.160588263,-1784.236500276,-1643.329981835 -gdb_31542,CNc1cc(c([nH]1)N)O,3.2574,1.06309,0.85063,1.4181,77.02,-0.1675,0.0575,0.2251,1363.5469,0.147938,-435.276628,-435.266656,-435.265711,-435.311948,35.744,-1709.4280148411,-1719.1675820301,-1729.242866534,-1588.097894673 -gdb_31543,CNc1cc(c(o1)N)O,3.3314,1.12966,0.86017,2.353,74.17,-0.1645,0.0511,0.2156,1315.7857,0.135372,-455.150917,-455.141204,-455.14026,-455.18568,34.757,-1642.8141694371,-1651.827708713,-1661.310624721,-1527.872090889 -gdb_31544,CNc1cc(c([nH]1)O)O,3.3671,1.05263,0.85031,1.5691,72.92,-0.1668,0.0558,0.2226,1343.41,0.135458,-455.15293,-455.143399,-455.142455,-455.187459,34.778,-1644.0773450541,-1653.205090968,-1662.688006976,-1528.9884294 -gdb_31545,CNc1cc(c(o1)O)O,3.33251,1.13073,0.86333,2.7867,70.28,-0.1663,0.0466,0.2129,1293.8965,0.122665,-475.025641,-475.016096,-475.015152,-475.060408,33.745,-1576.4732904481,-1584.703698492,-1593.5936184951,-1468.271286069 -gdb_31546,Cc1c(oc(n1)NC)C,3.1874,1.14752,0.85896,1.5753,81.56,-0.1867,0.0406,0.2273,1377.5863,0.158719,-419.25945,-419.249662,-419.248718,-419.294101,34.753,-1847.252836583,-1857.997045681,-1868.665953699,-1719.125538927 -gdb_31547,Cc1c(oc(n1)NC)N,3.26633,1.16244,0.87536,2.7066,77.66,-0.1877,0.0399,0.2276,1332.6916,0.147886,-435.30403,-435.294464,-435.293519,-435.338421,34.341,-1726.623016459,-1736.617352302,-1746.692636806,-1604.70994043 -gdb_31548,Cc1c([nH]c(n1)NC)O,3.25127,1.11958,0.85882,2.0752,77.16,-0.1673,0.0571,0.2243,1351.7644,0.147295,-435.300741,-435.290757,-435.289813,-435.336303,35.014,-1724.559139358,-1734.291176439,-1744.367088452,-1603.380876368 -gdb_31549,Cc1c(nc(o1)NC)N,3.24167,1.15719,0.86454,1.9242,78.21,-0.1692,0.0454,0.2146,1343.3769,0.147846,-435.306046,-435.296317,-435.295373,-435.340668,34.572,-1727.888074603,-1737.780126479,-1747.856038492,-1606.119953153 -gdb_31550,CNc1nc(c(o1)N)N,3.34134,1.15557,0.87001,2.4806,74.28,-0.1696,0.0475,0.2171,1309.6016,0.137452,-451.352927,-451.343709,-451.342764,-451.386635,33.968,-1608.702152688,-1618.02568141,-1627.507969909,-1492.737861979 -gdb_31551,CNc1[nH]c(c(n1)N)O,3.40935,1.11136,0.86555,1.5364,73.12,-0.1675,0.0614,0.2288,1317.2972,0.137508,-451.348783,-451.339485,-451.33854,-451.383212,33.853,-1606.101755392,-1615.3750833941,-1624.857371893,-1490.589898672 -gdb_31552,CNc1nc(c(o1)O)N,3.32207,1.17744,0.88286,1.2623,69.99,-0.17,0.0449,0.215,1274.5171,0.124678,-471.224406,-471.215237,-471.214293,-471.258329,33.021,-1540.325006994,-1548.790730913,-1557.680650916,-1431.233194853 -gdb_31553,Cc1c(nc([nH]1)NC)O,3.24613,1.13053,0.85414,3.4177,77.74,-0.1641,0.0582,0.2222,1347.0254,0.147832,-435.309168,-435.299466,-435.298522,-435.343713,34.833,-1729.847157701,-1739.75615232,-1749.832064333,-1608.030718058 -gdb_31554,Cc1c(nc(o1)NC)O,3.29163,1.15586,0.86645,2.1972,74.21,-0.1787,0.0405,0.2193,1320.6017,0.135606,-455.186499,-455.177139,-455.176195,-455.220613,33.384,-1665.142194675,-1674.377244628,-1683.860160636,-1549.792862786 -gdb_31555,CNc1[nH]c(c(n1)O)N,3.28268,1.1351,0.8584,2.3276,73.06,-0.1653,0.0632,0.2285,1316.5069,0.137213,-451.352808,-451.343368,-451.342423,-451.386962,34.345,-1608.627479117,-1617.811700841,-1627.29398934,-1492.943057422 -gdb_31556,CNc1nc(c(o1)N)O,3.31622,1.16313,0.87156,2.9726,70.21,-0.1808,0.0407,0.2215,1287.3134,0.124808,-471.230088,-471.221033,-471.220089,-471.263705,33.05,-1543.8905131321,-1552.427773077,-1561.31769308,-1434.606683237 -gdb_31557,CNc1[nH]c(c(n1)O)O,3.32214,1.13034,0.86187,2.3113,69.26,-0.157,0.0593,0.2163,1294.0273,0.123819,-471.225788,-471.215992,-471.215047,-471.261115,34.08,-1541.1922244321,-1549.264500208,-1558.153792702,-1432.981434927 -gdb_31558,Cc1cc([nH]c1C)OC,3.22356,1.0904,0.82744,0.9619,85.2,-0.17,0.0643,0.2343,1424.7289,0.169756,-403.187793,-403.177654,-403.17671,-403.223054,36.231,-1950.8915955141,-1962.3047292061,-1973.566633229,-1816.769704381 -gdb_31559,Cc1cc(oc1C)OC,3.21486,1.15701,0.86464,1.04,81.35,-0.1814,0.044,0.2254,1360.7268,0.157218,-423.060584,-423.050654,-423.04971,-423.097247,34.733,-1883.3377416281,-1893.9934719571,-1904.662379975,-1756.833182246 -gdb_31560,Cc1cc([nH]c1N)OC,3.30028,1.09029,0.83173,0.214,80.53,-0.1711,0.0667,0.2378,1392.4369,0.15886,-419.232526,-419.222514,-419.22157,-419.267615,35.889,-1830.3577842671,-1840.961431349,-1851.630339367,-1702.5053355531 -gdb_31561,Cc1cc(oc1N)OC,3.32185,1.15231,0.86885,1.9695,77.44,-0.183,0.043,0.2259,1331.6318,0.146402,-439.106733,-439.097055,-439.096111,-439.143502,34.373,-1763.6924831251,-1773.6171654691,-1783.693077482,-1643.6318136641 -gdb_31562,Cc1cc([nH]c1O)OC,3.31851,1.09566,0.83231,0.4426,76.41,-0.1599,0.0604,0.2203,1367.7075,0.145914,-439.109381,-439.099337,-439.098392,-439.144661,35.394,-1765.3541269571,-1775.0491410071,-1785.124425511,-1644.359096595 -gdb_31563,Cc1c(cc([nH]1)OC)N,3.30051,1.09461,0.83179,1.261,81.65,-0.1569,0.0698,0.2267,1391.0135,0.158769,-419.23094,-419.220879,-419.219935,-419.26578,36.163,-1829.362554993,-1839.935454134,-1850.604362152,-1701.353856538 -gdb_31564,Cc1c(cc(o1)OC)N,3.24227,1.16673,0.86877,1.3115,77.82,-0.1702,0.05,0.2202,1325.899,0.146424,-439.104512,-439.094768,-439.093823,-439.139888,34.517,-1762.298785636,-1772.182052386,-1782.25733689,-1641.363996138 -gdb_31565,COc1cc(c(o1)N)N,3.37277,1.15947,0.87341,1.8419,74.01,-0.1709,0.0498,0.2207,1296.339,0.136064,-455.152387,-455.143144,-455.1422,-455.186755,33.861,-1643.736607667,-1653.0450761731,-1662.5279921811,-1528.546663064 -gdb_31566,COc1cc(c([nH]1)O)N,3.41286,1.09507,0.83686,0.7223,73.01,-0.158,0.0612,0.2192,1334.2889,0.135513,-455.151422,-455.141895,-455.140951,-455.185457,34.791,-1643.1310614821,-1652.2613174321,-1661.74423344,-1527.732156382 -gdb_31567,COc1cc(c(o1)O)N,3.39208,1.14841,0.87947,0.8558,69.75,-0.1739,0.0428,0.2166,1277.5845,0.123172,-475.02563,-475.016397,-475.015453,-475.060384,33.064,-1576.466387849,-1584.8925787011,-1593.782498704,-1468.2562258531 -gdb_31568,Cc1c(cc([nH]1)OC)O,3.36586,1.09093,0.83254,1.9293,77.48,-0.1625,0.0659,0.2284,1368.0541,0.145907,-439.109943,-439.099793,-439.098849,-439.145877,35.437,-1765.7067870151,-1775.3352851111,-1785.411197124,-1645.122147539 -gdb_31569,Cc1c(cc(o1)OC)O,3.2862,1.16456,0.86924,0.9639,73.66,-0.1767,0.0451,0.2218,1302.2558,0.133723,-458.982216,-458.972548,-458.971604,-459.0175,33.71,-1697.8278834671,-1706.870288157,-1716.353204165,-1583.572927274 -gdb_31570,COc1cc(c([nH]1)N)O,3.39732,1.09611,0.83682,1.6605,72.7,-0.1641,0.0706,0.2346,1335.5819,0.1354,-455.153544,-455.143786,-455.142842,-455.188091,34.94,-1644.4626355801,-1653.4479369511,-1662.930852959,-1529.3850150881 -gdb_31571,COc1cc(c(o1)N)O,3.33011,1.1671,0.8731,1.7834,69.78,-0.1788,0.0447,0.2235,1273.7914,0.122942,-475.025643,-475.016334,-475.01539,-475.060173,33.384,-1576.4745454661,-1584.853045634,-1593.7429656371,-1468.123821454 -gdb_31572,COc1cc(c([nH]1)O)O,3.48543,1.09105,0.83702,1.5809,68.53,-0.159,0.0649,0.2239,1312.5383,0.122783,-475.028875,-475.01944,-475.018496,-475.062877,34.108,-1578.5026545541,-1586.802088588,-1595.6920085911,-1469.82060579 -gdb_31573,Cc1c(nc([nH]1)OC)C,3.22504,1.14907,0.86086,1.9956,80.63,-0.1866,0.0562,0.2428,1366.1296,0.158697,-419.259256,-419.249414,-419.24847,-419.294059,34.837,-1847.131099837,-1857.8414234491,-1868.510331467,-1719.099183549 -gdb_31574,Cc1c(oc(n1)OC)C,3.21095,1.1831,0.87877,0.4131,76.63,-0.2048,0.034,0.2388,1332.3273,0.146525,-439.132977,-439.123531,-439.122587,-439.167363,33.222,-1780.160829321,-1790.231093753,-1800.307005766,-1658.6048059131 -gdb_31575,Cc1c([nH]c(n1)OC)N,3.28241,1.15125,0.86547,1.3595,75.97,-0.188,0.0577,0.2457,1333.5734,0.147756,-435.303262,-435.293492,-435.292547,-435.338114,34.517,-1726.1410895471,-1736.0074135541,-1746.082698058,-1604.5172951671 -gdb_31576,Cc1c(oc(n1)OC)N,3.29437,1.20063,0.89406,3.7194,72.79,-0.2065,0.032,0.2385,1287.7561,0.135366,-455.17423,-455.164951,-455.164007,-455.208441,33.03,-1657.4432867541,-1666.729164936,-1676.212080944,-1542.1548232381 -gdb_31577,Cc1c([nH]c(n1)OC)O,3.30365,1.15351,0.86623,1.9275,72.19,-0.1866,0.0548,0.2414,1309.5661,0.134698,-455.179205,-455.169395,-455.168451,-455.21465,33.883,-1660.5651440291,-1669.5178149321,-1679.00073094,-1546.0510266191 -gdb_31578,Cc1c(nc([nH]1)OC)N,3.31186,1.15345,0.86635,1.6936,77.1,-0.1676,0.0575,0.2251,1332.7117,0.147777,-435.305618,-435.295785,-435.294841,-435.340415,34.667,-1727.619500751,-1737.4462916911,-1747.522203704,-1605.961193376 -gdb_31579,Cc1c(nc(o1)OC)N,3.26632,1.1938,0.88493,1.4201,73.31,-0.1824,0.0389,0.2213,1298.0233,0.135641,-455.179317,-455.169936,-455.168992,-455.213667,33.043,-1660.635425037,-1669.8572973011,-1679.340213309,-1545.434185272 -gdb_31580,COc1[nH]c(c(n1)N)N,3.35114,1.15984,0.87139,1.5595,72.58,-0.1665,0.0644,0.2309,1299.137,0.13708,-451.349492,-451.33999,-451.339046,-451.38362,34.317,-1606.546659273,-1615.691975439,-1625.174891447,-1490.845922344 -gdb_31581,COc1nc(c(o1)N)N,3.36942,1.192,0.89063,1.049,69.47,-0.1831,0.0406,0.2237,1264.4078,0.125228,-471.226627,-471.217757,-471.216813,-471.260045,32.439,-1541.718704483,-1550.3720535931,-1559.261973596,-1432.310000297 -gdb_31582,COc1[nH]c(c(n1)N)O,3.37173,1.16112,0.87174,1.1478,68.73,-0.1664,0.0582,0.2246,1275.511,0.124302,-471.224519,-471.215145,-471.214201,-471.258565,33.479,-1540.395915511,-1548.7330000851,-1557.622920088,-1431.381286977 -gdb_31583,COc1nc(c(o1)O)N,3.35201,1.21756,0.90164,2.2324,65.29,-0.1833,0.0384,0.2218,1229.8768,0.112146,-491.09477,-491.085886,-491.084941,-491.128511,31.722,-1471.248188765,-1479.004200005,-1487.300496494,-1368.779734119 -gdb_31584,Cc1c(nc([nH]1)OC)O,3.35596,1.1551,0.86869,1.8699,73.16,-0.175,0.0564,0.2314,1309.2395,0.135549,-455.18694,-455.177519,-455.176575,-455.221117,33.542,-1665.418926144,-1674.615698048,-1684.098614056,-1550.109127322 -gdb_31585,Cc1c(nc(o1)OC)O,3.31859,1.19182,0.88666,1.4587,69.36,-0.194,0.0333,0.2273,1275.7278,0.123373,-475.059247,-475.050232,-475.049288,-475.093078,31.857,-1597.5613579021,-1606.124345716,-1615.014265719,-1488.772005099 -gdb_31586,COc1[nH]c(c(n1)O)N,3.37586,1.16251,0.87352,0.7536,68.42,-0.177,0.0605,0.2375,1276.2106,0.124855,-471.230388,-471.221195,-471.220251,-471.264257,33.083,-1544.0787658321,-1552.529429535,-1561.419349538,-1434.953068205 -gdb_31587,COc1nc(c(o1)N)O,3.34504,1.19992,0.89241,1.5152,65.47,-0.1967,0.0331,0.2297,1242.2696,0.112552,-491.103176,-491.094467,-491.093523,-491.1365,31.522,-1476.5230294191,-1484.388854734,-1492.685778732,-1373.79290352 -gdb_31588,COc1[nH]c(c(n1)O)O,3.40027,1.16493,0.87244,0.8843,64.44,-0.1646,0.065,0.2296,1252.9365,0.111322,-491.103816,-491.094196,-491.093251,-491.138689,33.014,-1476.9246351791,-1484.218799795,-1492.515096284,-1375.166520721 -gdb_31589,c1c(oc(c1N)N)CO,3.33622,1.0617,0.82366,2.3196,73.82,-0.1857,0.0233,0.209,1353.562,0.136581,-455.157067,-455.147919,-455.146975,-455.191005,33.913,-1646.673349787,-1656.041431648,-1665.524347656,-1531.213576314 -gdb_31590,C(c1[nH]c(c(n1)N)N)O,3.31869,1.08988,0.85108,1.4802,73.64,-0.1868,0.0305,0.2173,1324.328,0.137931,-451.351428,-451.342177,-451.341233,-451.385658,33.758,-1607.761516697,-1617.064337622,-1626.54725363,-1492.124785686 -gdb_31591,C(c1nc(c(o1)N)N)O,3.23116,1.10721,0.88607,1.9628,70.52,-0.197,0.0088,0.2057,1288.8496,0.125199,-471.222873,-471.213796,-471.212852,-471.257225,32.708,-1539.363035697,-1547.886490444,-1556.776410447,-1430.540424917 -gdb_31592,c1c([nH]c(c1O)N)CO,3.28715,1.05102,0.82822,1.36,73.84,-0.1776,0.0365,0.2141,1347.2718,0.136155,-455.162587,-455.152962,-455.152018,-455.197429,34.646,-1650.137199467,-1659.205959535,-1668.688875543,-1535.24469413 -gdb_31593,c1c(oc(c1O)N)CO,3.30637,1.06793,0.85319,1.9714,70.59,-0.1837,0.0212,0.2049,1311.8947,0.123468,-475.031863,-475.022538,-475.021594,-475.066329,33.416,-1580.3776514461,-1588.7461114701,-1597.636031473,-1471.986766858 -gdb_31594,C(c1[nH]c(c(n1)O)N)O,3.27314,1.12507,0.84982,1.9662,68.84,-0.1853,0.0361,0.2214,1294.7343,0.125074,-471.231101,-471.221886,-471.220942,-471.265401,33.086,-1544.5261797491,-1552.963038254,-1561.852958257,-1435.670938501 -gdb_31595,C(c1nc(c(o1)N)O)O,3.22049,1.11261,0.88248,2.0855,66.84,-0.196,-0.0006,0.1953,1268.9233,0.112303,-491.10036,-491.091249,-491.090304,-491.135277,32.045,-1474.7559640751,-1482.3695307721,-1490.665827261,-1373.025460013 -gdb_31596,c1c([nH]c(c1N)O)CO,3.42781,1.03657,0.8327,1.9493,73.79,-0.1786,0.0422,0.2208,1347.535,0.13709,-455.165524,-455.156487,-455.155542,-455.199376,33.798,-1651.9801934,-1661.41792876,-1670.900217259,-1536.466454153 -gdb_31597,C(c1[nH]c(c(n1)N)O)O,3.39352,1.08732,0.85408,1.0535,69.17,-0.1924,0.0295,0.2219,1300.6292,0.125671,-471.2302,-471.221351,-471.220407,-471.264,32.571,-1543.9607941401,-1552.627320939,-1561.517240942,-1434.791798392 -gdb_31598,c1c(oc(c1N)O)CO,3.29274,1.07288,0.85527,1.8997,69.85,-0.1881,0.0187,0.2069,1311.5723,0.123697,-475.03256,-475.023383,-475.022439,-475.066728,33.243,-1580.815025219,-1589.276356575,-1598.1662765781,-1472.237142949 -gdb_31599,[NH3+]CC1=CC(O)=C([O-])O1,2.73065,0.99267,0.73081,0.9693,76.63,-0.2333,-0.0645,0.1688,1500.6274,0.120566,-475.065018,-475.054449,-475.053505,-475.10196,36.079,-1601.1827123411,-1608.770551169,-1617.6604711721,-1494.3455400371 -gdb_31600,C(c1nc(c(o1)N)O)N,3.27418,1.1269,0.85026,0.9038,68.48,-0.2081,0.0092,0.2172,1305.3801,0.125133,-471.224716,-471.21563,-471.214686,-471.259186,32.75,-1540.519534784,-1549.03734195,-1557.927261953,-1431.770970066 -gdb_31601,c1c([nH]c(c1O)O)CO,3.38555,1.04384,0.83161,1.9734,69.89,-0.1772,0.0381,0.2154,1324.0511,0.123753,-475.039452,-475.030283,-475.029339,-475.073495,33.67,-1585.1398172471,-1593.6061686751,-1602.4960886781,-1476.483496352 -gdb_31602,C(c1[nH]c(c(n1)O)O)O,3.30959,1.10289,0.85235,0.9044,65.7,-0.1794,0.0255,0.205,1276.9838,0.112326,-491.107238,-491.098148,-491.097204,-491.14136,32.551,-1479.0719709771,-1486.698715363,-1494.995639361,-1376.84259726 -gdb_31603,CCc1cc(cn1C)C,2.86339,1.14271,0.88091,1.8174,91.96,-0.1877,0.0492,0.2369,1418.4793,0.19387,-367.262617,-367.252425,-367.251481,-367.298055,36.906,-2134.177561779,-2147.3351704911,-2159.783066524,-1987.051801639 -gdb_31604,CCc1cc(cn1C)N,2.80386,1.16368,0.88613,1.8099,88.56,-0.1669,0.0494,0.2163,1379.2374,0.18294,-383.305753,-383.295679,-383.294735,-383.340809,36.873,-2012.641618659,-2024.9840931801,-2036.838993208,-1871.653524048 -gdb_31605,CCc1cc(cn1C)O,2.81707,1.16332,0.88576,1.9281,83.85,-0.1773,0.0447,0.222,1352.9224,0.170325,-403.18378,-403.173868,-403.172923,-403.218836,35.96,-1948.3734018971,-1959.9289801321,-1971.190256646,-1814.1228714191 -gdb_31606,CCc1nc(cn1C)C,2.7562,1.21641,0.9128,3.3517,87.23,-0.2027,0.0376,0.2403,1365.6715,0.182478,-383.328156,-383.31811,-383.317166,-383.363695,35.729,-2026.699702786,-2039.0597475591,-2050.914647587,-1886.014695022 -gdb_31607,CCc1nc(cn1C)N,2.72974,1.24052,0.91974,2.9381,84.06,-0.1758,0.0389,0.2146,1324.735,0.171813,-399.37547,-399.365663,-399.364719,-399.410551,35.524,-1907.785492268,-1919.406331439,-1930.668235462,-1773.190459349 -gdb_31608,CCc1nc(cn1C)O,2.74278,1.24257,0.92112,3.089,79.45,-0.1893,0.0325,0.2218,1297.9448,0.159611,-419.256591,-419.247145,-419.2462,-419.291393,34.214,-1845.4587883521,-1856.417605528,-1867.085886037,-1717.426244555 -gdb_31609,Cc1cc(n(c1)C)CO,3.09318,1.12793,0.88172,0.8879,85.02,-0.1983,0.0316,0.2299,1361.1392,0.170953,-403.186776,-403.177051,-403.176107,-403.221414,35.337,-1950.253418861,-1961.9263412791,-1973.188245302,-1815.740589621 -gdb_31610,Cc1cn(c(n1)CO)C,3.04976,1.18437,0.90807,2.4448,80.22,-0.2108,0.0201,0.231,1313.9883,0.159648,-419.250684,-419.241164,-419.24022,-419.28522,34.129,-1841.752092689,-1852.6644741991,-1863.333382217,-1713.552631498 -gdb_31611,Cn1cc(cc1CO)N,2.34914,1.30288,0.85626,2.4757,81.09,-0.1736,0.0427,0.2163,1338.5287,0.159624,-419.225837,-419.216032,-419.215087,-419.261039,35.381,-1826.160376566,-1836.893918011,-1847.56219852,-1698.378836369 -gdb_31612,Cn1cc(nc1CO)N,3.07665,1.1967,0.91208,2.4536,77.02,-0.1825,0.0209,0.2034,1274.3287,0.148943,-435.297831,-435.28856,-435.287616,-435.331792,33.945,-1722.733088168,-1732.912539166,-1742.988451179,-1600.550183269 -gdb_31613,Cn1cc(cc1CO)O,2.36877,1.31237,0.85435,3.1709,76.41,-0.1766,0.0483,0.2249,1313.5613,0.146393,-439.101043,-439.091157,-439.090213,-439.136833,34.787,-1760.121956915,-1769.916117387,-1779.9920294,-1639.446956143 -gdb_31614,Cn1cc(nc1CO)O,3.09482,1.19844,0.91344,1.6373,72.48,-0.1968,0.0145,0.2112,1247.3386,0.136706,-455.178781,-455.169868,-455.168924,-455.212433,32.651,-1660.299080213,-1669.814626689,-1679.297542697,-1544.659839166 -gdb_31615,Cc1cc(n(c1)C)NC,2.88999,1.18237,0.89744,1.366,88.67,-0.1819,0.0531,0.235,1373.8571,0.182598,-383.301523,-383.291397,-383.290453,-383.336903,36.354,-2009.987255589,-2022.2970996421,-2034.15199967,-1869.202473894 -gdb_31616,CNc1cc(cn1C)N,2.87472,1.19903,0.90172,1.5775,85.17,-0.1651,0.0546,0.2197,1334.4357,0.171745,-399.344841,-399.334891,-399.333947,-399.379838,36.249,-1888.565519107,-1900.0966244911,-1911.358528514,-1753.917775432 -gdb_31617,CNc1cc(cn1C)O,2.87981,1.20008,0.90184,2.1223,80.53,-0.1746,0.0496,0.2242,1308.3405,0.159127,-419.222781,-419.212992,-419.212048,-419.257713,35.359,-1824.242709062,-1834.986290651,-1845.655198669,-1696.291741435 -gdb_31618,CNc1nc(cn1C)O,2.93864,1.25903,0.93724,2.7369,76.05,-0.182,0.0402,0.2222,1253.9672,0.148683,-435.297805,-435.288579,-435.287635,-435.331853,33.54,-1722.716772934,-1732.924461837,-1743.00037385,-1600.588461318 -gdb_31619,Cc1cc(n(c1)C)OC,2.50029,1.32798,0.88181,1.2523,84.65,-0.1746,0.0633,0.2379,1350.2726,0.169941,-403.178843,-403.168796,-403.167852,-403.214237,35.553,-1945.275389964,-1956.746254484,-1968.008158507,-1811.2369575281 -gdb_31620,Cn1cc(cc1OC)N,2.49947,1.34723,0.88651,1.3076,81.15,-0.1598,0.0671,0.2269,1311.5065,0.15905,-419.222042,-419.212122,-419.211178,-419.257147,35.492,-1823.778979911,-1834.4403578211,-1845.109265839,-1695.936571341 -gdb_31621,Cn1cc(cc1OC)O,2.5125,1.34616,0.88646,2.2535,76.56,-0.1677,0.063,0.2308,1286.0815,0.146384,-439.09974,-439.089942,-439.088998,-439.134859,34.64,-1759.3043126881,-1769.153693952,-1779.229605965,-1638.2082533771 -gdb_31622,Cc1cn(c(n1)OC)C,2.38395,1.4494,0.91691,2.1188,80.19,-0.1909,0.0529,0.2439,1295.1126,0.15887,-419.250438,-419.240584,-419.23964,-419.285959,34.182,-1841.597725475,-1852.3005189791,-1862.969426997,-1714.016360649 -gdb_31623,Cn1cc(nc1OC)N,2.39016,1.47625,0.92429,1.8443,76.74,-0.1681,0.0587,0.2268,1254.9273,0.148102,-435.297134,-435.287482,-435.286537,-435.331955,34.081,-1722.295714395,-1732.236084464,-1742.311368968,-1600.652467236 -gdb_31624,Cn1cc(nc1OC)O,2.40147,1.47893,0.92596,2.2823,72.23,-0.1799,0.0539,0.2338,1229.2659,0.135832,-455.17783,-455.168515,-455.167571,-455.212382,32.831,-1659.702319154,-1668.965607012,-1678.44852302,-1544.627836207 -gdb_31625,CCC1=CN(C)C(=N)O1,3.45563,1.093,0.88313,3.27,81.9,-0.182,0.033,0.215,1362.3633,0.158864,-419.242837,-419.233268,-419.232324,-419.278308,34.009,-1836.8280295661,-1847.7096631351,-1858.378571153,-1709.21528929 -gdb_31626,CCc1cn(c(=O)[nH]1)C,3.47045,1.0586,0.86281,3.8161,80.25,-0.1846,0.0409,0.2255,1381.7967,0.15962,-419.278492,-419.268977,-419.268033,-419.313179,34.201,-1859.2018629611,-1870.1173820161,-1880.786290034,-1731.097155629 -gdb_31627,CCc1cn(c(=O)o1)C,3.50717,1.09408,0.88689,4.559,76.45,-0.2054,0.0267,0.2322,1340.3314,0.147303,-439.152623,-439.143459,-439.142515,-439.187069,32.613,-1792.4888711351,-1802.7360931051,-1812.8120051181,-1670.9704982671 -gdb_31628,Cn1cc([nH]c1=O)CO,3.56937,1.06155,0.85847,3.7754,73.29,-0.1941,0.0225,0.2166,1323.4509,0.13654,-455.199595,-455.190507,-455.189563,-455.233881,32.558,-1673.360052539,-1682.7657849401,-1692.248700948,-1558.118652198 -gdb_31629,CN1C=C(CO)OC1=N,3.53111,1.08475,0.87759,2.2048,74.41,-0.192,0.0178,0.2099,1311.0646,0.135588,-455.161519,-455.152252,-455.151308,-455.196704,32.593,-1649.467019855,-1658.760428145,-1668.243344153,-1534.789750105 -gdb_31630,Cn1cc(oc1=O)CO,3.58409,1.08739,0.88172,3.75,68.95,-0.216,0.0119,0.2279,1288.3056,0.124021,-475.071119,-475.062254,-475.06131,-475.105344,31.183,-1605.0111447501,-1613.668258914,-1622.558178917,-1496.469030493 -gdb_31631,CNC1=CN(C)C(=N)O1,3.59744,1.12567,0.89033,4.0572,79.01,-0.1678,0.0472,0.215,1318.7384,0.147491,-435.279187,-435.269641,-435.268697,-435.314356,33.76,-1711.033810372,-1721.040696395,-1731.116608408,-1589.608936345 -gdb_31632,CNc1cn(c(=O)o1)C,3.66632,1.13006,0.8918,5.0949,73.81,-0.1835,0.0445,0.228,1296.8153,0.135894,-455.189739,-455.180541,-455.179596,-455.224206,32.415,-1667.175323835,-1676.5120302461,-1685.994318745,-1552.047502623 -gdb_31633,COC1=CN(C)C(=N)O1,3.62321,1.14842,0.90864,2.7996,74.32,-0.1798,0.041,0.2208,1279.1097,0.134855,-455.153064,-455.143678,-455.142733,-455.188367,32.579,-1644.16143126,-1653.3801659791,-1662.8624544781,-1529.558207572 -gdb_31634,Cn1cc([nH]c1=O)OC,3.60888,1.10494,0.89334,3.5336,72.54,-0.1864,0.0443,0.2308,1296.9542,0.135403,-455.186578,-455.177199,-455.176255,-455.221424,32.778,-1665.1917678861,-1674.4148951681,-1683.897811176,-1550.301772585 -gdb_31635,Cn1cc(oc1=O)OC,3.69498,1.15258,0.90967,3.7621,69.13,-0.1998,0.0364,0.2362,1257.6486,0.123339,-475.06326,-475.054286,-475.053342,-475.097674,31.182,-1600.0795515191,-1608.668267202,-1617.558187205,-1491.656036463 -gdb_31636,CCc1cc(n(c1)C)C,3.29019,1.01071,0.82815,2.0179,92.09,-0.1877,0.0521,0.2399,1494.7805,0.193616,-367.263773,-367.25347,-367.252526,-367.299911,36.956,-2134.902962183,-2147.990917396,-2160.438813429,-1988.2164583431 -gdb_31637,CCc1cn(c(n1)C)C,3.28076,1.06442,0.85734,3.4979,87.61,-0.2033,0.0377,0.241,1436.9546,0.182393,-383.329287,-383.319199,-383.318255,-383.365199,35.717,-2027.4094154651,-2039.7431048601,-2051.598004888,-1886.9584685581 -gdb_31638,CCc1cc(n(c1)C)N,3.35872,1.01445,0.83167,1.7089,88.4,-0.1785,0.0558,0.2343,1461.6701,0.182927,-383.309074,-383.298997,-383.298053,-383.344486,36.644,-2014.725576048,-2027.0661680421,-2038.92106807,-1873.9608746411 -gdb_31639,CCc1cc(n(c1)C)O,3.42053,1.01628,0.8344,1.142,83.9,-0.1763,0.0616,0.2379,1435.3739,0.170153,-403.187819,-403.177786,-403.176842,-403.223379,36.025,-1950.907910748,-1962.3875603941,-1973.649464417,-1816.9736448061 -gdb_31640,CCc1cn(c(n1)O)C,3.4241,1.07127,0.86705,2.1954,79.53,-0.1951,0.0506,0.2457,1377.6191,0.159528,-419.260949,-419.251401,-419.250456,-419.296074,34.215,-1848.193472574,-1859.0882838321,-1869.756564341,-1720.363614184 -gdb_31641,Cc1cc(cn1C)CO,3.43221,1.02106,0.81139,3.2029,84.37,-0.1939,0.0436,0.2375,1437.2422,0.170505,-403.184977,-403.175032,-403.174088,-403.220602,35.464,-1949.12453017,-1960.659400608,-1971.921304631,-1815.231052313 -gdb_31642,Cn1cc(cc1N)CO,3.48957,1.02715,0.81511,3.3457,80.71,-0.1844,0.0473,0.2317,1402.2222,0.159765,-419.230303,-419.220577,-419.219633,-419.2652,35.172,-1828.96283176,-1839.745946416,-1850.414854434,-1700.989901318 -gdb_31643,Cn1cc(cc1O)CO,3.54809,1.03046,0.8164,2.6945,76.2,-0.1827,0.0525,0.2352,1375.3979,0.147047,-439.108913,-439.099284,-439.09834,-439.143838,34.504,-1765.060452745,-1775.0158830301,-1785.091795043,-1643.842656688 -gdb_31644,Cc1nc(cn1C)CO,3.46393,1.06894,0.82964,2.1626,79.87,-0.2018,0.04,0.2418,1392.1679,0.158695,-419.248048,-419.238067,-419.237122,-419.28404,34.553,-1840.097978965,-1850.721078826,-1861.389359335,-1712.812170878 -gdb_31645,Cn1cc(nc1O)CO,3.57499,1.07859,0.8373,0.8657,71.76,-0.1938,0.0539,0.2476,1331.2682,0.135831,-455.179403,-455.169952,-455.169008,-455.214674,33.043,-1660.689390811,-1669.8673374451,-1679.350253453,-1546.066086835 -gdb_31646,Cc1cc(cn1C)NC,3.46327,1.05594,0.82379,1.4685,89.24,-0.1635,0.055,0.2185,1447.203,0.182386,-383.301056,-383.290913,-383.289969,-383.33633,36.676,-2009.694208886,-2021.993385286,-2033.848285314,-1868.842911237 -gdb_31647,Cc1nc(cn1C)NC,3.45825,1.09277,0.84704,2.7253,85.12,-0.1707,0.0414,0.2121,1403.4001,0.171117,-399.370681,-399.360669,-399.359725,-399.406286,35.454,-1904.780351667,-1916.272551493,-1927.534455516,-1770.514133464 -gdb_31648,CNc1cc(n(c1)C)N,3.50618,1.05536,0.82749,0.7605,85.8,-0.157,0.0577,0.2147,1418.2541,0.171482,-399.34525,-399.335151,-399.334207,-399.380593,36.463,-1888.822170288,-1900.259776831,-1911.521680854,-1754.391544727 -gdb_31649,CNc1cc(n(c1)C)O,3.57945,1.05421,0.83095,0.7473,81.25,-0.1557,0.0669,0.2226,1393.0653,0.158679,-419.223916,-419.213827,-419.212883,-419.259496,35.906,-1824.954931777,-1835.510260666,-1846.179168684,-1697.410589982 -gdb_31650,CNc1cn(c(n1)O)C,3.593,1.10253,0.8556,1.5274,76.6,-0.1676,0.0622,0.2298,1341.7242,0.148253,-435.30214,-435.292704,-435.29176,-435.336492,34.013,-1725.437024449,-1735.5129364621,-1745.588848475,-1603.499475569 -gdb_31651,Cc1cc(cn1C)OC,3.50863,1.07877,0.8383,2.5101,84.75,-0.1798,0.0503,0.2301,1405.6366,0.169957,-403.175956,-403.166071,-403.165127,-403.210965,35.424,-1943.463771481,-1955.036292459,-1966.298196482,-1809.1837480801 -gdb_31652,Cc1nc(cn1C)OC,3.45544,1.13936,0.87089,2.8847,80.86,-0.1844,0.0337,0.218,1349.4839,0.158644,-419.245643,-419.235756,-419.234812,-419.282114,34.199,-1838.58881982,-1849.270905527,-1859.939813545,-1711.603588544 -gdb_31653,Cn1cc(cc1N)OC,3.55951,1.07906,0.83984,2.0204,81.34,-0.1705,0.0524,0.223,1377.8971,0.159114,-419.220382,-419.21059,-419.209646,-419.255371,35.153,-1822.737314971,-1833.4790140331,-1844.147922051,-1694.822115357 -gdb_31654,Cn1cc(nc1N)OC,3.58849,1.1422,0.87804,2.7939,76.98,-0.1741,0.0466,0.2206,1315.0411,0.148111,-435.294805,-435.285284,-435.284339,-435.329427,33.835,-1720.834245934,-1730.856819682,-1740.932104186,-1599.0661244841 -gdb_31655,Cn1cc(cc1O)OC,3.64203,1.08047,0.84224,1.7629,76.88,-0.1664,0.0623,0.2287,1352.2953,0.146214,-439.098783,-439.088954,-439.08801,-439.134114,34.663,-1758.7037865751,-1768.53371506,-1778.609627073,-1637.740759172 -gdb_31656,Cn1cc(nc1O)OC,3.64714,1.14418,0.88062,1.7199,72.6,-0.1785,0.0534,0.2319,1291.8217,0.135658,-455.176298,-455.166952,-455.166008,-455.211146,32.825,-1658.740975366,-1667.984810445,-1677.467726453,-1543.852235083 -gdb_31657,CCc1cn(cc1C)C,2.65463,1.16886,0.87562,1.7836,91.74,-0.1933,0.05,0.2433,1423.7039,0.193676,-367.261886,-367.251593,-367.250649,-367.297609,37.044,-2133.7188527,-2146.8130830031,-2159.260979036,-1986.7719326251 -gdb_31658,CCc1cn(cc1N)C,2.75052,1.16853,0.87918,1.7965,88.62,-0.1725,0.0528,0.2253,1394.1505,0.182776,-383.305491,-383.295314,-383.29437,-383.340875,36.942,-2012.4772113011,-2024.7550523951,-2036.609952423,-1871.694939642 -gdb_31659,CCc1cn(cc1O)C,2.85718,1.16318,0.88628,1.8488,84.24,-0.1835,0.0482,0.2317,1367.2607,0.17024,-403.183741,-403.173773,-403.172829,-403.218933,35.982,-1948.348929046,-1959.869366777,-1971.1312708,-1814.183739792 -gdb_31660,Cc1cn(cc1CO)C,2.19599,1.34274,0.84679,0.4862,84.37,-0.192,0.0535,0.2455,1380.7455,0.17001,-403.18138,-403.1712,-403.170256,-403.217481,35.813,-1946.867380297,-1958.2547861201,-1969.516690143,-1813.2725967241 -gdb_31661,Cn1cc(c(c1)N)CO,2.25053,1.34301,0.85197,1.0045,81.12,-0.173,0.056,0.229,1348.336,0.159237,-419.224453,-419.214456,-419.213512,-419.260054,35.607,-1825.29190411,-1835.904963827,-1846.573871845,-1697.760740004 -gdb_31662,Cn1cc(c(c1)O)CO,2.27021,1.3444,0.85389,1.5995,76.75,-0.1844,0.0524,0.2368,1326.3656,0.146609,-439.102768,-439.092902,-439.091958,-439.138662,34.777,-1761.2044099401,-1771.011120592,-1781.087032605,-1640.594670104 -gdb_31663,Cc1cn(cc1NC)C,2.2752,1.34905,0.86242,1.2785,89.34,-0.1672,0.0567,0.2239,1390.7291,0.182429,-383.30029,-383.290144,-383.2892,-383.335437,36.697,-2009.213536992,-2021.510830865,-2033.365730893,-1868.2825457 -gdb_31664,CNc1cn(cc1N)C,2.94146,1.18974,0.90206,1.7109,85.55,-0.1687,0.0528,0.2215,1341.6214,0.172025,-399.342146,-399.332306,-399.331362,-399.376872,36.069,-1886.874382352,-1898.4745137261,-1909.736417749,-1752.056583738 -gdb_31665,CNc1cn(cc1O)C,2.69285,1.23782,0.89761,2.9213,80.77,-0.1818,0.0434,0.2252,1326.129,0.159624,-419.22142,-419.211844,-419.2109,-419.256512,34.662,-1823.388669313,-1834.265910319,-1844.934818337,-1695.538103126 -gdb_31666,Cc1cn(cc1OC)C,2.32706,1.37343,0.87824,2.3,85.01,-0.1842,0.052,0.2362,1353.0595,0.169976,-403.175398,-403.165408,-403.164463,-403.210625,35.495,-1943.113621459,-1954.620253992,-1965.881530506,-1808.97039502 -gdb_31667,Cn1cc(c(c1)OC)N,2.93469,1.22404,0.91497,1.6686,81.15,-0.1756,0.05,0.2256,1306.715,0.15915,-419.216146,-419.206349,-419.205405,-419.250949,35.229,-1820.079186847,-1830.817748364,-1841.486656382,-1692.047270559 -gdb_31668,Cn1cc(c(c1)OC)O,2.43866,1.36538,0.88576,2.7541,77.11,-0.1816,0.0505,0.2321,1298.7262,0.146743,-439.096095,-439.086551,-439.085607,-439.130617,34.317,-1757.017042383,-1767.0258109331,-1777.101722946,-1635.546360199 -gdb_31669,CCc1cc(c[nH]1)C=O,5.46533,0.81633,0.75177,5.075,84.09,-0.2168,-0.0267,0.1901,1518.4908,0.148327,-402.011679,-402.002879,-402.001935,-402.045867,32.005,-1840.7210954021,-1851.1973581571,-1861.27327017,-1719.2968488841 -gdb_31670,CCc1cc(co1)C=O,5.73305,0.82621,0.76198,3.6496,79.15,-0.2335,-0.0468,0.1867,1487.4336,0.135525,-421.877557,-421.868928,-421.867984,-421.911602,30.849,-1768.8292717991,-1778.5242858491,-1788.007201857,-1654.0528556271 -gdb_31671,CCc1[nH]cc(n1)C=O,3.90648,0.94894,0.81263,6.8966,79.77,-0.2374,-0.0324,0.2051,1411.8616,0.136611,-418.069,-418.060359,-418.059414,-418.103877,30.871,-1728.0863674471,-1737.7732238801,-1747.255512379,-1613.471848597 -gdb_31672,CCc1nc(co1)C=O,4.43377,0.92841,0.81114,4.5668,75.01,-0.2534,-0.0515,0.2019,1397.9783,0.123999,-437.937081,-437.928661,-437.927717,-437.971166,29.694,-1657.576946171,-1666.513929349,-1675.403849352,-1549.203004326 -gdb_31673,CNc1cc(c[nH]1)C=O,5.59468,0.8356,0.76569,5.119,80.78,-0.2048,-0.026,0.1788,1467.6974,0.137056,-418.048771,-418.04004,-418.039096,-418.082916,31.464,-1715.392487886,-1725.022868509,-1734.505784517,-1600.318632448 -gdb_31674,CNc1cc(co1)C=O,6.50393,0.84328,0.75806,4.7545,76.96,-0.1976,-0.042,0.1556,1446.8991,0.124029,-437.916908,-437.908203,-437.907259,-437.951063,30.752,-1644.918207114,-1653.6763502271,-1662.56627023,-1536.588190899 -gdb_31675,CNc1[nH]cc(n1)C=O,5.03138,0.92201,0.7891,7.4085,77.78,-0.2066,-0.0272,0.1794,1398.1116,0.125311,-434.112355,-434.103773,-434.102829,-434.146072,30.715,-1606.687848798,-1615.522548009,-1624.412468012,-1497.722793475 -gdb_31676,CNc1nc(co1)C=O,6.71199,0.87405,0.78001,4.9691,72.2,-0.2172,-0.0491,0.1681,1396.0626,0.112809,-453.986028,-453.977563,-453.976619,-454.01967,29.562,-1539.68745785,-1547.70702287,-1556.003946868,-1437.412903485 -gdb_31677,COc1cc(c[nH]1)C=O,6.5786,0.84497,0.75241,5.7735,76.92,-0.2005,-0.0276,0.1729,1441.1938,0.124055,-437.920025,-437.911359,-437.910415,-437.956692,30.782,-1646.8741526671,-1655.656768631,-1664.546688634,-1540.1204390601 -gdb_31678,COc1cc(co1)C=O,6.74918,0.86156,0.76775,3.8372,72.08,-0.2138,-0.0473,0.1666,1404.3555,0.111437,-457.79011,-457.781581,-457.780637,-457.825512,29.502,-1577.6222594271,-1585.60229138,-1593.899215378,-1476.8123110681 -gdb_31679,COc1[nH]cc(n1)C=O,3.38638,1.11828,0.84515,5.7455,72.27,-0.2251,-0.0331,0.192,1288.4486,0.113148,-453.990559,-453.982309,-453.981365,-454.023893,29.3,-1542.5307011291,-1550.6851805841,-1558.982104582,-1440.062873992 -gdb_31680,COc1nc(co1)C=O,5.59824,0.94413,0.81206,6.0951,68.12,-0.2437,-0.0522,0.1915,1328.869,0.100258,-473.851425,-473.843297,-473.842353,-473.884938,28.116,-1467.4938024181,-1474.8362852271,-1482.54021322,-1371.875863525 -gdb_31681,c1c(c[nH]c1CO)C=O,4.8222,0.86394,0.74389,5.9566,76.86,-0.218,-0.0271,0.1908,1447.3308,0.12463,-437.92766,-437.919025,-437.918081,-437.962196,30.731,-1651.6651838821,-1660.4672526251,-1669.357172628,-1543.574248596 -gdb_31682,c1c(coc1CO)C=O,4.98985,0.86577,0.74665,2.5357,71.22,-0.2399,-0.0518,0.1881,1425.3607,0.112154,-457.794942,-457.786624,-457.78568,-457.828683,29.433,-1580.6543829151,-1588.7668192671,-1597.0637432651,-1478.802142107 -gdb_31683,c1c(nc([nH]1)CO)C=O,5.26402,0.90147,0.77482,6.7299,72.19,-0.2367,-0.0315,0.2052,1380.3718,0.113126,-453.989661,-453.981264,-453.98032,-454.023656,29.528,-1541.9671980471,-1550.029433679,-1558.326357677,-1439.914154359 -gdb_31684,c1c(nc(o1)CO)C=O,3.27592,1.09891,0.82742,4.4921,67.11,-0.2637,-0.0626,0.2011,1289,0.100253,-473.855315,-473.847037,-473.846093,-473.88938,28.435,-1469.9348124281,-1477.183168887,-1484.88709688,-1374.663258503 -gdb_31685,CCc1ccn(c1)C=O,5.41693,0.84342,0.77226,2.6954,83.75,-0.2254,-0.0337,0.1916,1484.6107,0.148188,-402.01422,-402.005605,-402.004661,-402.048104,31.562,-1842.3155957711,-1852.9079476911,-1862.983859704,-1720.7005865171 -gdb_31686,CCc1cn(cn1)C=O,4.817,0.91658,0.77743,3.0103,78.04,-0.2403,-0.0488,0.1915,1431.2509,0.13655,-418.071706,-418.063238,-418.062294,-418.105451,30.458,-1729.784406801,-1739.5798222911,-1749.0627382991,-1614.4595477631 -gdb_31687,CNc1ccn(c1)C=O,6.39428,0.85117,0.75945,3.7921,82.63,-0.1903,-0.0275,0.1628,1454.89,0.136857,-418.052379,-418.043787,-418.042843,-418.08597,31.429,-1717.656540358,-1727.374144732,-1736.85706074,-1602.235044934 -gdb_31688,CNc1cn(cn1)C=O,5.22204,0.92551,0.79187,3.5737,77.31,-0.1998,-0.0423,0.1575,1384.3945,0.125297,-434.115944,-434.107515,-434.106571,-434.149275,30.316,-1608.939978599,-1617.870686687,-1626.76060669,-1499.732704802 -gdb_31689,COc1ccn(c1)C=O,6.57192,0.8687,0.77105,2.7882,77.38,-0.2082,-0.0343,0.1739,1412.0821,0.124362,-437.925985,-437.91768,-437.916735,-437.959327,30.096,-1650.6141063071,-1659.6232530201,-1668.5125455141,-1541.773925275 -gdb_31690,COc1cn(cn1)C=O,6.89512,0.88919,0.79155,1.8107,72.48,-0.2173,-0.0514,0.1659,1367.6529,0.112878,-453.988565,-453.980338,-453.979394,-454.021983,28.928,-1541.279448183,-1549.448360345,-1557.745284343,-1438.864331802 -gdb_31691,c1cn(cc1CO)C=O,4.59404,0.91293,0.77039,1.7297,75.65,-0.2304,-0.0386,0.1918,1398.9373,0.124896,-437.934339,-437.926071,-437.925127,-437.967753,30.131,-1655.8563164931,-1664.888681039,-1673.778601042,-1547.0613161091 -gdb_31692,c1c(ncn1C=O)CO,4.96484,0.9226,0.78181,2.9795,70.97,-0.2393,-0.0488,0.1905,1366.8604,0.112966,-453.990907,-453.982581,-453.981637,-454.024606,29.232,-1542.749074261,-1550.855863032,-1559.15278703,-1440.510287909 -gdb_31693,CCc1cc([nH]c1)CC,3.67297,0.8523,0.77375,1.7843,91.48,-0.1905,0.0497,0.2401,1611.6038,0.194739,-367.266606,-367.256708,-367.255764,-367.302227,36.462,-2136.6806951801,-2150.0227915381,-2162.470687571,-1989.6697691871 -gdb_31694,CCc1cc(oc1)CC,4.55151,0.82531,0.75489,0.5789,87.27,-0.2074,0.0267,0.234,1613.8923,0.182303,-387.137867,-387.128249,-387.127305,-387.173224,34.993,-2068.1667525241,-2080.7959986581,-2092.650898686,-1927.7277282881 -gdb_31695,CCc1cc(c[nH]1)CO,4.77811,0.78918,0.74006,2.9839,83.93,-0.1966,0.0416,0.2382,1597.8629,0.171577,-403.187658,-403.1781,-403.177156,-403.222948,34.942,-1950.8068817991,-1962.5845982201,-1973.846502243,-1816.703188427 -gdb_31696,CCc1cc(co1)CO,5.5088,0.79178,0.73111,1.7491,79.61,-0.2133,0.0201,0.2334,1580.5868,0.159096,-423.057737,-423.04848,-423.047536,-423.092569,33.524,-1881.551223505,-1892.6292673911,-1903.298175409,-1753.8976951441 -gdb_31697,CCc1cc(c[nH]1)NC,5.20719,0.80542,0.74081,1.3387,88.77,-0.1662,0.0547,0.2209,1618.741,0.183255,-383.304315,-383.294445,-383.293501,-383.339609,36.369,-2011.739260717,-2024.2097470741,-2036.064647102,-1870.9005132481 -gdb_31698,CCc1cc(co1)NC,5.46504,0.81645,0.7506,1.4274,84.46,-0.1835,0.0337,0.2172,1585.5909,0.171037,-403.176275,-403.166802,-403.165858,-403.211007,34.74,-1943.663946852,-1955.4950015381,-1966.756905561,-1809.2101034581 -gdb_31699,CCc1cc(c[nH]1)OC,5.18025,0.82219,0.75701,2.335,84.41,-0.1826,0.0497,0.2323,1571.5668,0.17082,-403.179275,-403.169654,-403.16871,-403.214409,35.105,-1945.5464738521,-1957.284657206,-1968.546561229,-1811.344889076 -gdb_31700,CCc1cc(co1)OC,5.46763,0.83316,0.7663,0.5351,80.17,-0.2004,0.0279,0.2283,1539.0405,0.158642,-423.050216,-423.041013,-423.040069,-423.084758,33.417,-1876.831728316,-1887.9436576881,-1898.6125657061,-1748.9962223451 -gdb_31701,CCc1cc([nH]c1)CO,4.86087,0.81144,0.73511,2.1083,84.67,-0.1923,0.0409,0.2332,1587.7444,0.171432,-403.186919,-403.177358,-403.176413,-403.222115,34.926,-1950.343152648,-1962.1189865421,-1973.380263056,-1816.18047343 -gdb_31702,CCc1c[nH]c(n1)CO,4.47416,0.87485,0.77867,3.0001,79.53,-0.2058,0.0378,0.2437,1502.136,0.159962,-419.252154,-419.242745,-419.241801,-419.287269,33.776,-1842.6745309191,-1853.6565659281,-1864.3254739461,-1714.838397439 -gdb_31703,CCc1cc([nH]c1)NC,3.70983,0.87862,0.78714,1.3996,87.9,-0.1809,0.0545,0.2355,1557.9712,0.183403,-383.303609,-383.293741,-383.292797,-383.339444,35.929,-2011.296239363,-2023.7679807381,-2035.622880766,-1870.7969742631 -gdb_31704,CCc1cc([nH]c1)OC,3.38754,0.95966,0.78875,1.1852,83.49,-0.1776,0.0635,0.2412,1498.4172,0.170933,-403.180949,-403.171357,-403.170413,-403.215809,35.091,-1946.596923918,-1958.3533050331,-1969.615209056,-1812.223401676 -gdb_31705,CCc1c[nH]c(n1)OC,3.13215,1.07141,0.84217,1.9525,79.09,-0.1949,0.0548,0.2497,1404.1049,0.159769,-419.25221,-419.242847,-419.241903,-419.28688,33.705,-1842.709671423,-1853.720571846,-1864.389479864,-1714.594296438 -gdb_31706,CCc1coc(n1)CN,4.43386,0.88595,0.75148,1.7556,77.89,-0.2308,0.0122,0.243,1532.7463,0.16018,-419.244735,-419.235384,-419.23444,-419.279999,33.305,-1838.0190416481,-1849.037472179,-1859.706380197,-1710.276407009 -gdb_31707,CCc1cc(oc1)CO,3.43809,0.9107,0.76579,1.4856,79.49,-0.2147,0.0175,0.2322,1518.4554,0.158979,-423.056043,-423.046742,-423.045798,-423.091199,33.555,-1880.4882232591,-1891.538656749,-1902.207564767,-1753.038007814 -gdb_31708,CCc1coc(n1)CO,4.42027,0.9031,0.76046,2.7765,74.6,-0.2381,0.0039,0.242,1489.219,0.147234,-439.122831,-439.113611,-439.112667,-439.157872,32.524,-1773.7941230071,-1784.006204473,-1794.082116486,-1652.649117994 -gdb_31709,CCc1cc(oc1)NC,4.61838,0.84789,0.77279,1.4314,84.78,-0.1754,0.0439,0.2193,1557.219,0.170874,-403.177017,-403.167366,-403.166422,-403.212367,34.864,-1944.12955853,-1955.848916614,-1967.110820637,-1810.063515698 -gdb_31710,CCc1coc(n1)NC,6.02558,0.84387,0.75397,1.5522,79.88,-0.1938,0.0398,0.2337,1544.5728,0.159593,-419.248514,-419.239083,-419.238139,-419.283471,33.66,-1840.3903981591,-1851.35862797,-1862.027535988,-1712.4551182571 -gdb_31711,CCc1cc(oc1)OC,5.01462,0.85823,0.774,0.8075,80.17,-0.19,0.0403,0.2303,1523.2589,0.158332,-423.051164,-423.041727,-423.040783,-423.086695,33.635,-1877.4266068481,-1888.391699114,-1899.060607132,-1750.2117072781 -gdb_31712,CCc1coc(n1)OC,6.16333,0.86277,0.76767,2.4588,75.16,-0.2141,0.0314,0.2455,1498.418,0.147087,-439.118524,-439.109378,-439.108433,-439.15332,32.293,-1771.0914417441,-1781.349958876,-1791.42524338,-1649.792697026 -gdb_31713,CCc1c[nH]c(n1)CC,3.59051,0.91664,0.80584,3.1598,87.02,-0.2064,0.0389,0.2453,1536.3654,0.18339,-383.331787,-383.322079,-383.321135,-383.367993,35.15,-2028.9781879651,-2041.55033078,-2053.405230808,-1888.711728704 -gdb_31714,CCc1coc(n1)CC,5.23003,0.82942,0.76295,0.9853,82.38,-0.2263,0.0147,0.241,1580.6021,0.17085,-403.203341,-403.193905,-403.192961,-403.238755,33.836,-1960.6481054461,-1972.502377965,-1983.764281988,-1826.6222231901 -gdb_31715,CCc1[nH]cc(n1)CO,4.81726,0.83709,0.76416,1.8289,79.46,-0.2051,0.0403,0.2453,1531.2762,0.159712,-419.250498,-419.240917,-419.239973,-419.286446,33.965,-1841.635376015,-1852.5094794761,-1863.178387494,-1714.321957532 -gdb_31716,CCc1nc(co1)CO,5.40712,0.83106,0.76393,0.4419,75.3,-0.2258,0.0142,0.24,1514.7526,0.147219,-439.121948,-439.11263,-439.111686,-439.157348,32.633,-1773.24003256,-1783.3906181441,-1793.466530157,-1652.320303278 -gdb_31717,CCc1[nH]cc(n1)NC,4.42954,0.89527,0.77487,2.4789,84.56,-0.1733,0.0447,0.218,1531.181,0.172074,-399.373298,-399.363688,-399.362744,-399.408626,34.957,-1906.42254272,-1918.1670011641,-1929.428905187,-1771.9825045241 -gdb_31718,CCc1nc(co1)NC,5.47445,0.84962,0.7782,1.0039,80.17,-0.1909,0.0193,0.2102,1527.0486,0.159618,-419.2455,-419.236136,-419.235192,-419.280502,33.604,-1838.499086033,-1849.509358947,-1860.178266965,-1710.592044036 -gdb_31719,CCc1[nH]cc(n1)OC,3.03832,1.09554,0.84158,2.5419,80,-0.1871,0.0369,0.224,1397.9414,0.159635,-419.248177,-419.23875,-419.237806,-419.283683,33.639,-1840.178927626,-1851.149667473,-1861.818575491,-1712.588150165 -gdb_31720,CCc1nc(co1)OC,4.01816,0.96804,0.82771,0.8386,75.92,-0.2062,0.0096,0.2158,1421.4664,0.147153,-439.118239,-439.109044,-439.108099,-439.153541,32.292,-1770.9126016791,-1781.14037087,-1791.215655374,-1649.931376515 -gdb_31721,CNc1cc(c[nH]1)CO,5.439,0.79786,0.73354,2.843,80.54,-0.1858,0.0469,0.2327,1561.5204,0.160288,-419.224691,-419.215193,-419.214249,-419.259904,34.412,-1825.441251252,-1836.3674379601,-1847.036345978,-1697.666613654 -gdb_31722,CNc1cc(co1)CO,5.8448,0.81458,0.73525,3.0279,77.24,-0.1808,0.0373,0.2181,1530.9341,0.147646,-439.097144,-439.087851,-439.086907,-439.131893,33.433,-1757.6752993241,-1767.8415726331,-1777.917484646,-1636.347061683 -gdb_31723,CNc1cc([nH]c1)NC,5.39462,0.82294,0.75252,0.8048,85.28,-0.1614,0.0595,0.2209,1568.0988,0.172059,-399.341236,-399.331452,-399.330508,-399.376418,35.791,-1886.303349162,-1897.9386210401,-1909.200525063,-1751.771694652 -gdb_31724,CNc1cc(oc1)NC,6.00334,0.83637,0.74976,1.9657,81.84,-0.1646,0.0549,0.2194,1540.4866,0.159576,-419.215824,-419.206289,-419.205345,-419.250485,34.696,-1819.877128949,-1830.7800978241,-1841.449005842,-1691.7561063831 -gdb_31725,CNc1cc(c[nH]1)OC,5.3722,0.8405,0.76895,1.6716,80.93,-0.1756,0.0542,0.2298,1521.4091,0.159654,-419.216369,-419.206853,-419.205909,-419.251288,34.503,-1820.219121354,-1831.1340129001,-1841.802920918,-1692.25999611 -gdb_31726,CNc1cc(co1)OC,6.15644,0.85235,0.76208,1.0215,77.64,-0.1736,0.0495,0.2231,1496.5221,0.147169,-439.090058,-439.080781,-439.079837,-439.124551,33.385,-1753.22877055,-1763.405084003,-1773.480996016,-1631.739890605 -gdb_31727,CNc1cc([nH]c1)CO,5.73737,0.8005,0.72716,0.9579,81.48,-0.1724,0.0389,0.2114,1563.5549,0.160338,-419.226738,-419.217348,-419.216404,-419.261291,34.641,-1826.725762175,-1837.7197198551,-1848.388627873,-1698.536968637 -gdb_31728,CNc1c[nH]c(n1)CO,5.95005,0.8321,0.74885,1.7306,77,-0.1777,0.0309,0.2086,1507.3122,0.14896,-435.294542,-435.285369,-435.284425,-435.32887,33.373,-1720.669211067,-1730.9101579471,-1740.98606996,-1598.716601971 -gdb_31729,CNc1cc([nH]c1)OC,4.83899,0.88589,0.75733,0.991,80.56,-0.1603,0.074,0.2344,1508.621,0.159441,-419.218733,-419.209125,-419.208181,-419.253161,35.029,-1821.70255263,-1832.559713348,-1843.228621366,-1693.435320467 -gdb_31730,CNc1c[nH]c(n1)OC,4.52275,0.95569,0.79956,1.3553,76.36,-0.1676,0.0654,0.233,1429.66,0.148302,-435.293242,-435.283854,-435.28291,-435.327576,33.634,-1719.853449367,-1729.9594818121,-1740.035393825,-1597.904605325 -gdb_31731,CNc1coc(n1)CN,5.1223,0.85482,0.79002,2.4278,76.47,-0.1948,0.0111,0.2059,1484.6661,0.149069,-435.286137,-435.276912,-435.275968,-435.321101,33.012,-1715.394997922,-1725.603314334,-1735.679226347,-1593.84148455 -gdb_31732,CNc1cc(oc1)CO,4.77592,0.85325,0.7407,2.4341,76.82,-0.1897,0.0236,0.2132,1518.8261,0.147659,-439.094676,-439.085494,-439.08455,-439.129133,33.361,-1756.126607112,-1766.36253392,-1776.438445933,-1634.615136843 -gdb_31733,CNc1coc(n1)CO,4.42467,0.93525,0.78173,3.0719,72.28,-0.202,0.0091,0.2112,1431.5225,0.135918,-455.16496,-455.155762,-455.154817,-455.199753,32.372,-1651.6262783241,-1660.962984735,-1670.445273234,-1536.703025046 -gdb_31734,CNc1cc(oc1)OC,6.23842,0.85287,0.75878,0.8485,77.13,-0.1763,0.0519,0.2282,1498.2797,0.147001,-439.090383,-439.081036,-439.080092,-439.125322,33.477,-1753.432710975,-1763.565098798,-1773.641010811,-1632.223700044 -gdb_31735,CNc1coc(n1)OC,6.38363,0.88501,0.78715,2.0003,72.72,-0.1869,0.0404,0.2273,1442.6146,0.13587,-455.161377,-455.152301,-455.151357,-455.195549,32.128,-1649.3779135771,-1658.791176086,-1668.2740920941,-1534.06497721 -gdb_31736,CNc1[nH]cc(n1)CO,5.9937,0.82739,0.74289,4.3509,76.55,-0.1855,0.0517,0.2372,1513.5201,0.148816,-435.293956,-435.284638,-435.283694,-435.32857,33.551,-1720.301490793,-1730.451448868,-1740.527360881,-1598.528349271 -gdb_31737,CNc1nc(co1)CO,6.24205,0.84512,0.75483,1.0518,72.72,-0.1936,0.0396,0.2332,1479.2841,0.136005,-455.166962,-455.157665,-455.156721,-455.201799,32.449,-1652.882551342,-1662.157134362,-1671.64005037,-1537.98690846 -gdb_31738,CNc1c[nH]c(n1)NC,5.88158,0.8545,0.76475,2.8808,81.42,-0.159,0.0654,0.2244,1518.078,0.160575,-415.415136,-415.405457,-415.404513,-415.449823,34.944,-1784.072092918,-1794.884072988,-1805.552981006,-1655.60719542 -gdb_31739,CNc1coc(n1)NC,6.17944,0.86608,0.77386,1.5022,77.39,-0.1741,0.0482,0.2223,1487.284,0.148372,-435.290975,-435.281609,-435.280665,-435.32535,33.484,-1718.430886464,-1728.550724107,-1738.62663612,-1596.507770291 -gdb_31740,CNc1[nH]cc(n1)OC,4.47119,0.96411,0.80701,3.3167,77.11,-0.1672,0.0589,0.2261,1419.7582,0.148082,-435.289633,-435.280127,-435.279183,-435.324549,33.696,-1717.588769386,-1727.620755769,-1737.696667782,-1596.005135582 -gdb_31741,CNc1nc(co1)OC,4.79354,0.96501,0.81461,2.2172,73.26,-0.1825,0.0386,0.2212,1395.1087,0.135824,-455.16373,-455.154481,-455.153537,-455.198536,32.243,-1650.854442254,-1660.159145706,-1669.642061714,-1535.939346593 -gdb_31742,COc1cc(c[nH]1)CO,4.76945,0.85889,0.74266,2.7618,76.06,-0.1838,0.0542,0.238,1498.2059,0.147788,-439.101967,-439.092737,-439.091793,-439.136389,33.553,-1760.7017752311,-1770.907581607,-1780.98349362,-1639.1683421471 -gdb_31743,COc1cc(co1)CO,6.13917,0.82931,0.74207,1.8855,72.51,-0.1959,0.0334,0.2294,1490.2413,0.135075,-458.971141,-458.962042,-458.961098,-459.006227,32.188,-1690.8782212921,-1700.2776786031,-1709.760594611,-1576.4990183171 -gdb_31744,COc1cc([nH]c1)OC,6.22102,0.85059,0.7555,3.5778,76.9,-0.1735,0.0682,0.2416,1494.2711,0.146441,-439.088793,-439.079137,-439.078192,-439.124616,34.02,-1752.4349716651,-1762.373459207,-1772.448743711,-1631.78067869 -gdb_31745,COc1cc(oc1)OC,6.34665,0.8701,0.7727,1.6837,72.92,-0.1883,0.0457,0.2339,1453.5539,0.134638,-458.964128,-458.955068,-458.954124,-458.998861,32.107,-1686.4775006751,-1695.9014308371,-1705.384346845,-1571.876787023 -gdb_31746,COc1cc([nH]c1)CO,5.95656,0.82229,0.73858,2.2587,77.45,-0.1834,0.0407,0.224,1516.5051,0.14763,-439.099471,-439.090277,-439.089333,-439.133772,33.498,-1759.135512767,-1769.3639094671,-1779.43982148,-1637.5261510941 -gdb_31747,COc1c[nH]c(n1)CO,4.67855,0.93616,0.79043,2.9376,72.68,-0.1864,0.0347,0.2211,1406.3567,0.136178,-455.168357,-455.159198,-455.158254,-455.203078,32.282,-1653.7579263971,-1663.119105659,-1672.602021667,-1538.7894924711 -gdb_31748,COc1coc(n1)CN,4.28324,0.95837,0.81894,1.4527,72.17,-0.2088,0.0061,0.2148,1397.2768,0.136373,-455.156095,-455.147013,-455.146068,-455.19107,31.756,-1646.0634110391,-1655.4729084941,-1664.9551969931,-1531.254364399 -gdb_31749,COc1cc(oc1)CO,4.86951,0.87015,0.75234,2.1541,72.58,-0.2075,0.0182,0.2257,1476.4021,0.13531,-458.968397,-458.959516,-458.958572,-459.002594,31.982,-1689.1563365961,-1698.6925908691,-1708.1755068771,-1574.21927812 -gdb_31750,COc1coc(n1)CO,3.01215,1.16606,0.84982,1.3873,68.11,-0.218,-0.0009,0.2171,1301.2785,0.123374,-475.037019,-475.027928,-475.026984,-475.072439,31.073,-1583.6130878501,-1592.12838498,-1601.018304983,-1475.820846848 -gdb_31751,COc1[nH]cc(n1)CO,4.65751,0.92267,0.77761,0.6638,71.61,-0.1936,0.058,0.2516,1423.7587,0.136028,-455.170732,-455.161444,-455.1605,-455.205649,32.529,-1655.248260272,-1664.528490873,-1674.011406881,-1540.40281811 -gdb_31752,COc1nc(co1)CO,6.39079,0.86469,0.769,1.2891,68.06,-0.2138,0.0311,0.2449,1432.8421,0.123501,-475.037056,-475.028045,-475.027101,-475.071709,31.081,-1583.6363056831,-1592.2018035331,-1601.091723536,-1475.362765278 -gdb_31753,COc1c[nH]c(n1)OC,3.08737,1.19054,0.86861,1.7411,71.99,-0.1784,0.0563,0.2346,1299.8877,0.135819,-455.167301,-455.158073,-455.157128,-455.20201,32.34,-1653.0952768931,-1662.413158034,-1671.895446533,-1538.119312859 -gdb_31754,COc1coc(n1)OC,4.95292,0.9852,0.83037,1.6577,68.73,-0.1986,0.03,0.2285,1352.635,0.123447,-475.03387,-475.024968,-475.024024,-475.068329,30.789,-1581.6370620091,-1590.27095834,-1599.160878343,-1473.241784858 -gdb_31755,c1c(nc(o1)CN)CO,4.56619,0.88728,0.7527,1.9079,70.81,-0.2303,0.0117,0.242,1467.0186,0.136538,-455.163254,-455.154017,-455.153073,-455.19859,32.101,-1650.55574797,-1659.86798153,-1669.350897538,-1535.973232079 -gdb_31756,c1c(c[nH]c1CO)CO,5.30724,0.78353,0.72276,1.684,76.68,-0.2049,0.0281,0.2329,1546.3384,0.148544,-439.109895,-439.100759,-439.099815,-439.144655,33.284,-1765.6766665831,-1775.9414588051,-1786.017370818,-1644.355331541 -gdb_31757,c1c(coc1CO)CO,4.85968,0.82417,0.71939,0.134,71.9,-0.2203,0.0119,0.2322,1514.9877,0.135712,-458.975834,-458.966875,-458.965931,-459.010427,32.118,-1693.8231210291,-1703.3104296001,-1712.7933456081,-1579.134556117 -gdb_31758,c1c(nc([nH]1)CO)CO,6.06455,0.82089,0.7325,1.871,72.02,-0.2045,0.0387,0.2432,1493.0278,0.136251,-455.170806,-455.161492,-455.160548,-455.206148,32.586,-1655.2946959381,-1664.5586113051,-1674.0415273131,-1540.715945101 -gdb_31759,c1c(nc(o1)CO)CO,4.47593,0.89914,0.76033,1.9439,67.25,-0.2437,-0.0033,0.2404,1427.451,0.12391,-475.04181,-475.032851,-475.031907,-475.076713,31.142,-1586.6194834691,-1595.2176117871,-1604.10753179,-1478.502820314 -gdb_31760,CCc1cc2n(c1)CC2,4.99338,0.97507,0.87838,1.9505,89.42,-0.1923,0.0554,0.2477,1391.9914,0.172432,-366.022389,-366.013783,-366.012839,-366.05662,31.972,-1983.774949641,-1996.150682139,-2007.412586162,-1849.2627479101 -gdb_31761,CCc1cn2c(n1)CC2,5.0224,1.01928,0.90793,3.4376,84.74,-0.2073,0.046,0.2533,1338.9987,0.161083,-382.084059,-382.075639,-382.074695,-382.118366,30.769,-1873.8692583271,-1885.4725272461,-1896.141435264,-1745.782121247 -gdb_31762,CNc1cc2n(c1)CC2,5.20094,1.02805,0.88077,1.4587,86.53,-0.1675,0.0506,0.2181,1337.4032,0.161318,-382.060122,-382.051796,-382.050851,-382.093119,31.602,-1858.848575394,-1870.5108301591,-1881.179110668,-1729.939401524 -gdb_31763,CNc1cn2c(n1)CC2,5.51148,1.04902,0.90228,2.2411,82.13,-0.1745,0.0381,0.2127,1298.5081,0.149883,-398.125545,-398.117344,-398.1164,-398.158527,30.497,-1751.297925357,-1762.149438494,-1772.225350507,-1628.756712819 -gdb_31764,COc1cc2n(c1)CC2,5.32892,1.04929,0.89633,2.1917,81.87,-0.1849,0.0462,0.2312,1296.7943,0.148932,-401.935095,-401.927028,-401.926084,-401.967936,30.289,-1792.663946146,-1803.600172998,-1813.676085011,-1670.3944450051 -gdb_31765,COc1cn2c(n1)CC2,5.34327,1.09615,0.92928,2.6858,77.67,-0.1885,0.034,0.2226,1246.3624,0.137451,-418.000312,-417.992281,-417.991337,-418.033477,29.183,-1684.984029255,-1695.053666178,-1704.536582186,-1569.295214997 -gdb_31766,c1c(cn2c1CC2)CO,5.14559,0.99038,0.85965,3.2892,81.67,-0.1985,0.046,0.2445,1334.7768,0.149342,-401.943564,-401.935353,-401.934409,-401.977056,30.483,-1797.978319867,-1808.8241854231,-1818.900097436,-1676.117327085 -gdb_31767,c1c(nc2n1CC2)CO,5.37988,1.01476,0.87894,4.1794,76.78,-0.2132,0.0377,0.2509,1294.7093,0.137898,-418.004037,-417.996022,-417.995078,-418.037363,29.321,-1687.32150028,-1697.4011773471,-1706.884093355,-1571.7337149711 -gdb_31768,CCc1ccc(n1C)C,2.86092,1.2544,0.94638,1.9521,91.52,-0.1832,0.0479,0.2312,1331.5281,0.193967,-367.263417,-367.253361,-367.252417,-367.298527,36.726,-2134.6795689791,-2147.9225189151,-2160.370414948,-1987.3479858871 -gdb_31769,CCc1ccc(n1C)N,2.90498,1.24845,0.94924,1.4504,87.79,-0.1772,0.0521,0.2293,1304.5305,0.183205,-383.30902,-383.299097,-383.298152,-383.343825,36.42,-2014.691690562,-2027.1289189421,-2038.983191461,-1873.5460911921 -gdb_31770,CCc1ccc(n1C)O,2.89815,1.27239,0.95483,1.0339,83.32,-0.1719,0.0586,0.2305,1272.7386,0.170494,-403.18775,-403.177956,-403.177012,-403.222464,35.765,-1950.8646126271,-1962.4942369241,-1973.756140947,-1816.3994740711 -gdb_31771,CCc1cnc(n1C)O,2.98714,1.27287,0.96439,2.4922,78.45,-0.1927,0.0488,0.2415,1247.849,0.159836,-419.258538,-419.249137,-419.248193,-419.293207,33.953,-1846.680548375,-1857.6676034561,-1868.3365114741,-1718.564545881 -gdb_31772,CCc1ncc(n1C)O,2.94622,1.29045,0.97193,2.8719,78.74,-0.1899,0.0457,0.2356,1241.9068,0.159204,-419.249591,-419.23992,-419.238976,-419.284655,34.445,-1841.0662253521,-1851.883853003,-1862.552761021,-1713.198088913 -gdb_31773,Cc1ccc(n1C)CO,2.90194,1.27972,0.95105,1.2372,84.61,-0.1945,0.0311,0.2255,1269.6993,0.171271,-403.187871,-403.178385,-403.177441,-403.221945,35.076,-1950.940541216,-1962.7634382851,-1974.025342308,-1816.0737969 -gdb_31774,Cc1cnc(n1C)CO,2.9551,1.2985,0.96459,2.9494,79.66,-0.2102,0.0202,0.2305,1240.9284,0.159957,-419.249827,-419.240455,-419.239511,-419.284,33.859,-1841.214317476,-1852.219570318,-1862.888478336,-1712.787070518 -gdb_31775,Cc1ncc(n1C)CO,2.98325,1.28279,0.96157,2.2477,79.64,-0.2135,0.021,0.2345,1242.8035,0.159943,-419.250649,-419.241287,-419.240343,-419.284792,33.841,-1841.7301298741,-1852.741657806,-1863.410565824,-1713.284057646 -gdb_31776,Cn1c(cnc1O)CO,3.33493,1.20492,0.89506,3.8024,71.1,-0.1922,0.0529,0.2451,1244.7596,0.13583,-455.174842,-455.165369,-455.164425,-455.210515,32.863,-1657.8273222621,-1666.991463698,-1676.474379706,-1543.456276904 -gdb_31777,Cn1c(ccc1N)CO,2.93526,1.29117,0.95705,2.0531,81.2,-0.1808,0.0384,0.2192,1235.6926,0.160413,-419.234045,-419.224714,-419.22377,-419.267837,34.815,-1831.310970438,-1842.341951149,-1853.010859167,-1702.644642551 -gdb_31778,Cn1c(cnc1CO)N,2.98035,1.31161,0.9701,3.2909,76.16,-0.1938,0.0268,0.2206,1207.3083,0.148692,-435.293993,-435.284468,-435.283524,-435.329179,33.755,-1720.324708626,-1730.344772338,-1740.420684351,-1598.910502252 -gdb_31779,Cn1c(ccc1O)CO,2.94192,1.29943,0.96109,1.7667,76.67,-0.1832,0.0404,0.2236,1210.1357,0.147681,-439.112656,-439.103399,-439.102454,-439.146495,34.11,-1767.4092189321,-1777.598082565,-1787.673367069,-1645.509948101 -gdb_31780,Cn1c(cnc1CO)O,2.98914,1.32072,0.97561,2.6031,71.98,-0.199,0.027,0.226,1180.7805,0.13648,-455.172638,-455.163578,-455.162633,-455.206429,32.782,-1656.444292426,-1665.867595079,-1675.349883578,-1540.89227513 -gdb_31781,Cc1ccc(n1C)NC,2.96222,1.2703,0.96024,1.3278,88.14,-0.1798,0.0524,0.2323,1296.3766,0.182798,-383.302717,-383.292789,-383.291845,-383.337646,36.113,-2010.736501335,-2023.1705921701,-2035.025492198,-1869.668713081 -gdb_31782,CNc1ccc(n1C)N,3.01013,1.27022,0.96036,1.0208,84.46,-0.1689,0.0594,0.2283,1268.8934,0.171805,-399.347228,-399.33732,-399.336376,-399.382302,35.941,-1890.06338309,-1901.620843852,-1912.882747875,-1755.463957608 -gdb_31783,CNc1ccc(n1C)O,3.01331,1.28251,0.96484,0.1203,80.03,-0.1696,0.0621,0.2317,1241.229,0.159216,-419.226342,-419.216617,-419.215672,-419.261152,35.204,-1826.477268611,-1837.261010776,-1847.929291285,-1698.449744886 -gdb_31784,CNc1cnc(n1C)O,3.08982,1.29218,0.97709,2.1585,75.17,-0.1887,0.0523,0.241,1213.1196,0.148581,-435.296487,-435.287162,-435.286218,-435.331,33.4,-1721.889716072,-1732.0352815841,-1742.111193597,-1600.053196141 -gdb_31785,CNc1ncc(n1C)O,3.02762,1.3337,0.99223,2.0784,75.44,-0.1813,0.0532,0.2345,1196.9686,0.148369,-435.290773,-435.28134,-435.280396,-435.325068,33.716,-1718.304129646,-1728.381924186,-1738.457836199,-1596.330812753 -gdb_31786,Cc1ccc(n1C)OC,3.26888,1.24695,0.91827,1.2558,84.52,-0.1706,0.0622,0.2329,1301.8946,0.170203,-403.179787,-403.169902,-403.168958,-403.2148,35.283,-1945.86775846,-1957.4402794381,-1968.702183461,-1811.5902450951 -gdb_31787,Cn1c(ccc1OC)N,3.29588,1.25603,0.92407,0.4057,80.44,-0.1679,0.0648,0.2327,1268.2076,0.159357,-419.224688,-419.214926,-419.213982,-419.259511,34.993,-1825.4393687251,-1836.1998930571,-1846.868801075,-1697.4200026171 -gdb_31788,Cn1c(ccc1OC)O,3.30992,1.2656,0.9263,0.2091,75.92,-0.1606,0.0722,0.2328,1241.3281,0.146531,-439.102289,-439.092537,-439.091593,-439.137368,34.446,-1760.9038331291,-1770.7820798071,-1780.85799182,-1639.782673458 -gdb_31789,Cc1ncc(n1C)OC,3.31054,1.26177,0.92962,3.1615,79.88,-0.1887,0.0483,0.237,1273.503,0.158826,-419.241808,-419.232015,-419.231071,-419.277392,34.03,-1836.182322805,-1846.923394358,-1857.592302376,-1708.640491046 -gdb_31790,Cn1c(cnc1O)OC,3.14864,1.31573,0.98712,2.5525,71.27,-0.1923,0.0543,0.2467,1182.9914,0.13567,-455.169463,-455.160123,-455.159178,-455.204674,32.503,-1654.4519513511,-1663.6995514841,-1673.1818399831,-1539.790996835 -gdb_31791,Cc1cnc(n1C)OC,3.34084,1.27009,0.93645,2.485,79.75,-0.1893,0.0535,0.2427,1268.718,0.159146,-419.249347,-419.239617,-419.238672,-419.28432,33.92,-1840.913113156,-1851.693717776,-1862.361998285,-1712.987873398 -gdb_31792,Cn1c(cnc1OC)N,3.36843,1.27973,0.94233,1.9997,75.76,-0.1848,0.0569,0.2417,1235.0645,0.148325,-435.293691,-435.284101,-435.283157,-435.328406,33.615,-1720.1352009081,-1730.114476535,-1740.190388548,-1598.425437795 -gdb_31793,Cn1c(cnc1OC)O,3.38656,1.28884,0.94467,1.6396,71.53,-0.1793,0.0632,0.2425,1208.4609,0.13552,-455.170543,-455.160973,-455.160029,-455.206007,32.959,-1655.1296610711,-1664.2329341341,-1673.715850142,-1540.627466332 -gdb_31794,Cc1ccc(cc1)CO,4.65165,0.94735,0.80036,1.3166,87.45,-0.2255,0.0064,0.2319,1436.2672,0.15986,-385.958985,-385.949932,-385.948987,-385.994282,32.893,-1956.2593075,-1967.4659907311,-1978.13427124,-1829.1535944961 -gdb_31795,Cc1ccc(nc1)CO,4.83372,0.97469,0.81938,0.7144,83.01,-0.2378,-0.0172,0.2207,1391.2541,0.148296,-402.010931,-402.00204,-402.001095,-402.045561,31.912,-1840.2517186701,-1850.6708781061,-1860.74616261,-1719.1048311301 -gdb_31796,Cc1cnc(cn1)CO,4.85231,1.00594,0.84191,1.3425,79.25,-0.2376,-0.0418,0.1958,1345.5989,0.136294,-418.057359,-418.048584,-418.047639,-418.091955,31.056,-1720.7815351781,-1730.3843054051,-1739.866593904,-1605.990686299 -gdb_31797,Cc1cnc(nc1)CO,4.73462,0.99431,0.87643,1.7472,78.56,-0.2425,-0.0346,0.2079,1334.6922,0.136311,-418.057925,-418.048957,-418.048013,-418.093892,31,-1721.1367052721,-1730.618366262,-1740.10128227,-1607.206171232 -gdb_31798,Cc1ccc(cn1)CO,4.78046,0.95624,0.82254,0.9818,82.87,-0.2461,-0.0236,0.2225,1393.7703,0.148656,-402.011206,-402.002472,-402.001528,-402.045792,31.639,-1840.4242836451,-1850.9419619941,-1861.017874007,-1719.249785709 -gdb_31799,Cc1ncc(cn1)CO,4.8762,0.99367,0.84322,3.0625,78.43,-0.2389,-0.0321,0.2068,1347.6046,0.136448,-418.061406,-418.052588,-418.051644,-418.096826,30.914,-1723.321064101,-1732.8968514411,-1742.379767449,-1609.0472826381 -gdb_31800,Cc1cnc(cn1)CO,4.85231,1.00594,0.84191,1.3425,79.25,-0.2376,-0.0418,0.1958,1345.6,0.136294,-418.057359,-418.048584,-418.047639,-418.091955,31.056,-1720.7815351781,-1730.3843054051,-1739.866593904,-1605.990686299 -gdb_31801,CCc1ccc(cc1)C,4.34999,0.93565,0.83164,0.078,94.87,-0.2266,0.0058,0.2324,1481.1099,0.183415,-350.040171,-350.030899,-350.029955,-350.07597,34.108,-2143.537486023,-2156.3844777801,-2168.239377808,-2003.631844437 -gdb_31802,CCc1ccc(cc1)N,4.41884,0.94169,0.83393,1.4832,92.56,-0.1935,0.0089,0.2024,1440.9336,0.172924,-366.090331,-366.081542,-366.080598,-366.12409,33.928,-2026.4091661191,-2038.6700644701,-2049.931968493,-1891.6007801401 -gdb_31803,CCc1ccc(cc1)O,4.44279,0.9425,0.83456,1.2421,87.11,-0.2114,0.002,0.2134,1413.1558,0.160536,-385.968786,-385.960281,-385.959337,-386.002371,32.637,-1962.4095232091,-1973.9600813721,-1984.62898939,-1834.2295147971 -gdb_31804,CCc1ccc(nc1)C,4.47035,0.95699,0.85082,1.896,90.56,-0.24,-0.0174,0.2226,1438.3195,0.171894,-366.09084,-366.081777,-366.080832,-366.125846,33.057,-2026.7285682,-2038.817529085,-2050.078805599,-1892.7026859441 -gdb_31805,CCc1cnc(cn1)C,4.6067,0.98921,0.87158,0.0868,86.9,-0.2385,-0.0432,0.1953,1392.126,0.160085,-382.138621,-382.12973,-382.128786,-382.173232,32.148,-1908.107404385,-1919.4151165651,-1930.084024583,-1780.211030041 -gdb_31806,CCc1cnc(nc1)C,4.57789,0.9776,0.87172,2.0698,85.76,-0.2394,-0.0327,0.2067,1396.4755,0.160005,-382.143492,-382.134459,-382.133515,-382.179172,32.156,-1911.164000724,-1922.3826066261,-1933.051514644,-1783.938433501 -gdb_31807,CCc1ccc(nc1)N,4.53526,0.96684,0.85499,1.8088,88.44,-0.2049,-0.0096,0.1953,1395.7347,0.161557,-382.147769,-382.1392,-382.138256,-382.181333,32.745,-1913.847856717,-1925.3576267951,-1936.026534813,-1785.29448045 -gdb_31808,CCc1cnc(cn1)N,4.6624,1.00057,0.87755,1.6137,84.99,-0.2162,-0.0339,0.1823,1348.8734,0.149586,-398.195159,-398.186701,-398.185757,-398.22865,31.913,-1794.981336883,-1805.6715802071,-1815.74749222,-1672.7595264261 -gdb_31809,CCc1cnc(nc1)N,4.61862,0.99147,0.87985,0.7631,83.7,-0.2184,-0.0257,0.1927,1350.7145,0.149981,-398.205919,-398.197448,-398.196504,-398.239511,31.791,-1801.733333723,-1812.4154194301,-1822.491331443,-1679.574901675 -gdb_31810,CCc1ccc(nc1)O,4.57041,0.96898,0.85669,1.4037,82.87,-0.2256,-0.0191,0.2065,1367.5279,0.14955,-402.030349,-402.02216,-402.021216,-402.063672,31.048,-1852.436688432,-1863.296359186,-1873.372271199,-1730.469646629 -gdb_31811,CCc1cnc(cn1)O,4.7053,1.00231,0.87892,1.1606,79.49,-0.238,-0.0442,0.1938,1321.8019,0.137551,-418.076157,-418.068088,-418.067144,-418.10941,30.19,-1732.5774493601,-1742.623240941,-1752.106156949,-1616.9438558941 -gdb_31812,CCc1cnc(nc1)O,4.67531,0.99131,0.8804,2.7971,77.99,-0.2456,-0.0387,0.2069,1325.6364,0.138058,-418.083287,-418.075248,-418.074303,-418.116648,29.869,-1737.05158853,-1747.116205381,-1756.59849388,-1621.485766036 -gdb_31813,CCc1ccc(cn1)C,4.45446,0.97218,0.85387,1.9089,90.73,-0.2403,-0.0186,0.2218,1431.0285,0.171997,-366.091163,-366.082129,-366.081185,-366.125993,33.031,-2026.931253607,-2039.0384122531,-2050.300316276,-1892.794929767 -gdb_31814,CCc1ncc(cn1)C,4.57774,0.99468,0.88526,2.0304,85.93,-0.2399,-0.0329,0.207,1383.3165,0.160084,-382.14363,-382.134561,-382.133616,-382.1801,32.122,-1911.250596966,-1922.4466125441,-1933.114893053,-1784.520761853 -gdb_31815,CCc1cnc(cn1)C,4.60687,0.9892,0.87157,0.0867,86.9,-0.2385,-0.0432,0.1953,1392.1403,0.160085,-382.138621,-382.12973,-382.128786,-382.173229,32.147,-1908.107404385,-1919.4151165651,-1930.084024583,-1780.209147514 -gdb_31816,CCc1ccc(cn1)N,4.50939,0.97961,0.85753,2.7667,88.6,-0.2056,-0.0125,0.1931,1390.4828,0.161269,-382.140722,-382.132069,-382.131125,-382.174423,32.91,-1909.425800794,-1920.8828601161,-1931.551768134,-1780.95839326 -gdb_31817,CCc1ncc(cn1)N,4.61412,1.00276,0.89036,3.204,84.14,-0.2196,-0.0296,0.19,1342.8691,0.149422,-398.192617,-398.184027,-398.183083,-398.226738,31.994,-1793.386209005,-1803.9936211411,-1814.069533154,-1671.5597292181 -gdb_31818,CCc1cnc(cn1)N,4.6624,1.00057,0.87755,1.6137,84.99,-0.2162,-0.0339,0.1823,1348.8716,0.149586,-398.195159,-398.186701,-398.185757,-398.22865,31.913,-1794.981336883,-1805.6715802071,-1815.74749222,-1672.7595264261 -gdb_31819,CCc1ccc(cn1)O,4.53845,0.98058,0.8577,2.9877,83.3,-0.2244,-0.0198,0.2046,1363.6997,0.148875,-402.017821,-402.00946,-402.008515,-402.05131,31.61,-1844.5752556801,-1855.326994886,-1865.40227939,-1722.712380371 -gdb_31820,CCc1ncc(cn1)O,4.65069,1.00463,0.88903,2.1903,78.81,-0.2417,-0.0378,0.204,1316.7495,0.137078,-418.069077,-418.060805,-418.05986,-418.102845,30.633,-1728.13468564,-1738.0530928941,-1747.535381393,-1612.824259309 -gdb_31821,CCc1cnc(cn1)O,4.70535,1.00228,0.87892,1.1608,79.49,-0.238,-0.0442,0.1938,1321.813,0.137551,-418.076157,-418.068088,-418.067144,-418.109411,30.19,-1732.5774493601,-1742.623240941,-1752.106156949,-1616.9444834031 -gdb_31822,Cc1ccc(cc1)NC,4.73976,0.96129,0.80904,1.5077,93.97,-0.1853,0.0116,0.1969,1454.6287,0.172206,-366.083376,-366.074244,-366.0733,-366.117862,34.017,-2022.044841024,-2034.0905037881,-2045.352407811,-1887.692654088 -gdb_31823,CNc1ccc(cc1)N,4.79161,0.96881,0.81299,0.5162,90.78,-0.1666,0.0119,0.1785,1412.6813,0.161637,-382.130913,-382.1222,-382.121256,-382.163944,33.736,-1903.2705650131,-1914.6899737951,-1925.358881813,-1774.3827264491 -gdb_31824,CNc1ccc(cc1)O,4.82426,0.96915,0.81322,1.87,85.47,-0.1774,0.0063,0.1838,1385.024,0.149178,-402.009984,-402.00156,-402.000616,-402.042761,32.594,-1839.657467647,-1850.369673786,-1860.445585799,-1717.34780593 -gdb_31825,Cc1ccc(cn1)NC,4.75119,0.99357,0.832,2.9657,89.88,-0.1966,-0.0104,0.1863,1406.5463,0.160552,-382.133241,-382.124244,-382.1233,-382.167759,32.991,-1904.731405965,-1915.972602191,-1926.641510209,-1776.776673284 -gdb_31826,Cc1cnc(cn1)NC,4.95359,1.01599,0.85316,1.891,86.74,-0.2053,-0.0312,0.1741,1364.8445,0.148746,-398.188689,-398.179784,-398.17884,-398.222769,32.101,-1790.921353653,-1801.331100454,-1811.407012467,-1669.069145997 -gdb_31827,Cc1ncc(cn1)NC,4.99559,1.00728,0.84883,3.5459,85.4,-0.2093,-0.0266,0.1828,1368.4265,0.148664,-398.18582,-398.176898,-398.175953,-398.220453,32.092,-1789.121030332,-1799.52010948,-1809.595393984,-1667.615835153 -gdb_31828,CNc1ccc(nc1)N,4.80953,1.00476,0.83825,1.9867,86.83,-0.1773,-0.0068,0.1705,1362.2748,0.150346,-398.187201,-398.178776,-398.177831,-398.219988,32.481,-1789.987620261,-1800.6985713821,-1810.773855886,-1667.324043468 -gdb_31829,CNc1cnc(cn1)N,5.01411,1.02717,0.86023,1.622,83.98,-0.1846,-0.0284,0.1563,1320.9595,0.138312,-414.241129,-414.23273,-414.231786,-414.274038,31.672,-1675.223754269,-1685.061840371,-1694.544756379,-1559.014107541 -gdb_31830,CNc1cnc(nc1)N,5.0424,1.02323,0.85791,2.4352,82.36,-0.1873,-0.0237,0.1636,1321.0186,0.138703,-414.244382,-414.236087,-414.235143,-414.277179,31.499,-1677.265041046,-1687.168388084,-1696.651304092,-1560.98511331 -gdb_31831,CNc1ccc(nc1)O,4.84408,1.00691,0.83987,2.6913,81.38,-0.1899,-0.0147,0.1752,1333.9998,0.138226,-418.070517,-418.062449,-418.061505,-418.103058,30.976,-1729.0382986,-1739.0847176901,-1748.567633698,-1612.957918726 -gdb_31832,CNc1cnc(cn1)O,5.04895,1.02924,0.86166,2.2138,78.53,-0.1975,-0.0366,0.1609,1293.4464,0.126137,-434.123151,-434.115098,-434.114154,-434.155831,30.203,-1613.462435962,-1622.629087434,-1631.519007437,-1503.846653806 -gdb_31833,CNc1cnc(nc1)O,5.0759,1.02389,0.85871,3.9513,76.78,-0.2036,-0.0344,0.1692,1295.5391,0.126613,-434.12309,-434.115153,-434.114209,-434.155665,29.828,-1613.424157913,-1622.6636004291,-1631.553520432,-1503.742487312 -gdb_31834,Cc1ccc(nc1)NC,4.92239,0.98626,0.83164,1.7002,90.27,-0.1947,-0.0075,0.1872,1409.4742,0.160737,-382.141737,-382.132736,-382.131792,-382.175833,32.929,-1910.062722429,-1921.301408619,-1931.970316637,-1781.84318095 -gdb_31835,Cc1cnc(nc1)NC,4.97567,1.02837,0.86171,0.2245,85.68,-0.207,-0.0227,0.1843,1355.0953,0.148974,-398.200748,-398.191633,-398.190689,-398.23579,32.004,-1798.488484684,-1808.7664545951,-1818.842366608,-1677.239940686 -gdb_31836,Cc1cnc(cn1)NC,4.95357,1.01599,0.85316,1.8905,86.74,-0.2053,-0.0312,0.1741,1364.8454,0.148748,-398.188688,-398.179784,-398.17884,-398.222762,32.1,-1790.920726144,-1801.331100454,-1811.407012467,-1669.064753434 -gdb_31837,CNc1ccc(cn1)N,4.97645,0.99384,0.83653,1.4803,87.25,-0.1756,-0.0068,0.1688,1367.7564,0.150027,-398.188075,-398.179445,-398.178501,-398.221184,32.66,-1790.536063127,-1801.118374903,-1811.194286916,-1668.074544232 -gdb_31838,CNc1ncc(cn1)N,5.04346,1.03591,0.86614,1.3268,82.98,-0.1859,-0.0233,0.1626,1314.8718,0.138201,-414.246086,-414.23738,-414.236436,-414.279566,31.824,-1678.334316382,-1687.979757221,-1697.462673229,-1562.482977293 -gdb_31839,CNc1cnc(cn1)N,5.01411,1.02717,0.86023,1.622,83.98,-0.1846,-0.0284,0.1563,1320.9595,0.138312,-414.241129,-414.23273,-414.231786,-414.274038,31.672,-1675.223754269,-1685.061840371,-1694.544756379,-1559.014107541 -gdb_31840,CNc1ccc(cn1)O,5.01278,0.9941,0.83633,2.809,82.06,-0.1863,-0.0127,0.1737,1340.942,0.137484,-418.065944,-418.057571,-418.056627,-418.098832,31.595,-1726.168699943,-1736.023728788,-1745.506644796,-1610.306065692 -gdb_31841,CNc1ncc(cn1)O,5.08083,1.03619,0.86612,1.226,77.79,-0.1979,-0.0292,0.1688,1288.352,0.125724,-434.123588,-434.115169,-434.114225,-434.15683,30.702,-1613.736657395,-1622.673640573,-1631.563560576,-1504.473535297 -gdb_31842,CNc1cnc(cn1)O,5.04895,1.02924,0.86166,2.2138,78.53,-0.1975,-0.0366,0.1609,1293.4462,0.126137,-434.123151,-434.115098,-434.114154,-434.155831,30.203,-1613.462435962,-1622.629087434,-1631.519007437,-1503.846653806 -gdb_31843,Cc1ccc(cc1)OC,4.82012,0.98158,0.82394,1.0781,88.47,-0.208,0.0049,0.2129,1412.0799,0.159898,-385.95807,-385.949277,-385.948333,-385.992465,32.473,-1955.6851367651,-1967.054972336,-1977.723880354,-1828.013410643 -gdb_31844,COc1ccc(cc1)N,4.88292,0.98879,0.82735,1.6376,85.64,-0.182,0.0064,0.1884,1371.0822,0.149235,-402.006396,-401.997993,-401.997048,-402.039287,32.325,-1837.4059653551,-1848.131349183,-1858.206633687,-1715.167839664 -gdb_31845,COc1ccc(cc1)O,4.91374,0.98937,0.82789,2.3138,80.45,-0.1963,0.0003,0.1966,1343.4961,0.136811,-421.885129,-421.877024,-421.876079,-421.917768,31.112,-1773.5807699471,-1783.6045987131,-1793.086887212,-1657.9220761211 -gdb_31846,Cc1ccc(cn1)OC,4.84489,1.01378,0.84728,1.3418,84.31,-0.2216,-0.0156,0.206,1364.8735,0.148201,-402.0073,-401.998622,-401.997678,-402.042877,31.439,-1837.973233491,-1848.526052344,-1858.601964357,-1717.420596974 -gdb_31847,Cc1cnc(cn1)OC,5.06105,1.04589,0.87623,1.2858,80.77,-0.2318,-0.0393,0.1925,1314.5203,0.136601,-418.064662,-418.056213,-418.055269,-418.098093,30.462,-1725.364233405,-1735.171571566,-1744.654487574,-1609.842336541 -gdb_31848,Cc1ncc(cn1)OC,5.07478,1.02985,0.86541,2.6088,79.78,-0.2366,-0.0344,0.2022,1326.3157,0.13642,-418.058586,-418.050045,-418.049101,-418.092787,30.528,-1721.551488721,-1731.301096054,-1740.784012062,-1606.512773787 -gdb_31849,COc1ccc(nc1)N,4.90428,1.02538,0.85338,1.0836,81.64,-0.1938,-0.0122,0.1816,1321.2425,0.137925,-418.062275,-418.054138,-418.053194,-418.094948,31.1,-1723.866369422,-1733.869490391,-1743.352406399,-1607.868820736 -gdb_31850,COc1cnc(cn1)N,5.13924,1.05683,0.88214,1.7322,78.38,-0.2022,-0.0352,0.167,1272.2831,0.125958,-434.118007,-434.109909,-434.108965,-434.15069,30.239,-1610.234529666,-1619.3729432331,-1628.262863236,-1500.620630037 -gdb_31851,COc1cnc(nc1)N,5.13038,1.04543,0.87376,1.5956,77.17,-0.2049,-0.0295,0.1754,1280.3258,0.12627,-434.118478,-434.110455,-434.109511,-434.151158,30.158,-1610.530086405,-1619.7155631471,-1628.60548315,-1500.9143042491 -gdb_31852,COc1ccc(nc1)O,4.93745,1.02793,0.85544,1.6619,76.33,-0.2105,-0.0208,0.1897,1292.9706,0.125853,-437.945148,-437.937386,-437.936441,-437.97757,29.498,-1662.6390612741,-1671.988945374,-1680.878237868,-1553.2215719621 -gdb_31853,COc1cnc(cn1)O,5.17916,1.0591,0.88418,0.5599,73.21,-0.2192,-0.0445,0.1747,1244.9853,0.11384,-453.999454,-453.991729,-453.990785,-454.03188,28.665,-1548.1123936841,-1556.596315364,-1564.893239362,-1445.074788375 -gdb_31854,COc1cnc(nc1)O,5.16638,1.04643,0.87503,3.6591,71.72,-0.2265,-0.0412,0.1853,1254.7361,0.114268,-453.99639,-453.988768,-453.987824,-454.028821,28.346,-1546.1897061081,-1554.738261215,-1563.035185213,-1443.155238344 -gdb_31855,Cc1ccc(nc1)OC,4.83192,1.03138,0.85906,0.9309,84.41,-0.2203,-0.015,0.2052,1351.254,0.148549,-402.018687,-402.010093,-402.009149,-402.052268,31.349,-1845.118678474,-1855.724208083,-1865.800120096,-1723.3135339931 -gdb_31856,Cc1cnc(nc1)OC,5.02298,1.05824,0.88373,2.2739,79.61,-0.2394,-0.0346,0.2048,1307.7502,0.136827,-418.071549,-418.062984,-418.06204,-418.106242,30.283,-1729.685887888,-1739.420435005,-1748.903351013,-1614.955907382 -gdb_31857,Cc1cnc(cn1)OC,5.06106,1.04589,0.87623,1.2858,80.77,-0.2318,-0.0393,0.1925,1314.5197,0.136601,-418.064662,-418.056213,-418.055269,-418.098093,30.462,-1725.364233405,-1735.171571566,-1744.654487574,-1609.842336541 -gdb_31858,COc1ccc(cn1)N,4.90601,1.03844,0.8625,2.0848,81.67,-0.1935,-0.0133,0.1802,1311.5769,0.137747,-418.065917,-418.057628,-418.056683,-418.098698,31.214,-1726.1517572001,-1736.0594968011,-1745.5417853001,-1610.2219794861 -gdb_31859,COc1ncc(cn1)N,5.09914,1.06665,0.88787,3.2509,77.25,-0.2083,-0.0333,0.175,1267.8434,0.126043,-434.118197,-434.110037,-434.109093,-434.150929,30.183,-1610.3537563761,-1619.453264385,-1628.343184388,-1500.7706046881 -gdb_31860,COc1cnc(cn1)N,5.13924,1.05683,0.88214,1.7319,78.38,-0.2022,-0.0352,0.167,1272.2837,0.125958,-434.118007,-434.109909,-434.108965,-434.15069,30.239,-1610.234529666,-1619.3729432331,-1628.262863236,-1500.620630037 -gdb_31861,COc1ccc(cn1)O,4.93166,1.03976,0.86336,1.8733,76.71,-0.2076,-0.02,0.1875,1284.6824,0.125231,-437.943348,-437.935312,-437.934368,-437.975941,30.075,-1661.5095450741,-1670.687491708,-1679.577411711,-1552.199359801 -gdb_31862,COc1ncc(cn1)O,5.13342,1.06681,0.88818,3.081,72.2,-0.2257,-0.0401,0.1855,1241.7307,0.113641,-453.994954,-453.987111,-453.986167,-454.027417,28.923,-1545.2886031841,-1553.6984788021,-1561.9954028001,-1442.2742157081 -gdb_31863,COc1cnc(cn1)O,5.17916,1.0591,0.88418,0.5599,73.21,-0.2192,-0.0445,0.1747,1244.9855,0.113839,-453.999454,-453.991729,-453.990785,-454.03188,28.665,-1548.1123936841,-1556.596315364,-1564.893239362,-1445.074788375 -gdb_31864,c1cc(ccc1CO)N,4.69287,0.95248,0.80857,0.6388,85.34,-0.1941,0.0097,0.2039,1392.4748,0.149397,-402.009394,-402.000832,-401.999888,-402.042931,32.661,-1839.287237337,-1849.9128472341,-1859.988759247,-1717.45448246 -gdb_31865,c1cc(ncc1N)CO,4.89774,0.98265,0.82333,1.5198,80.75,-0.2039,-0.0107,0.1932,1349.5025,0.137584,-418.060472,-418.051947,-418.051003,-418.094153,31.778,-1722.734970695,-1732.494618172,-1741.97753418,-1607.369951081 -gdb_31866,c1c(ncc(n1)N)CO,4.91342,1.01771,0.84807,1.2709,77.22,-0.2146,-0.0322,0.1824,1301.6413,0.125863,-434.113902,-434.105562,-434.104618,-434.147419,30.801,-1607.658605221,-1616.6451616101,-1625.535081613,-1498.568048098 -gdb_31867,c1c(cnc(n1)CO)N,4.78815,0.99996,0.88621,2.598,77.06,-0.2247,-0.031,0.1937,1291.7954,0.125722,-434.107777,-434.099312,-434.098368,-434.141909,30.835,-1603.815112596,-1612.72323036,-1621.613150363,-1495.110473508 -gdb_31868,c1cc(ncc1CO)N,4.71335,0.98678,0.83444,2.0795,81.25,-0.2051,-0.0088,0.1964,1342.4539,0.138027,-418.065891,-418.057523,-418.056579,-418.099441,31.485,-1726.135441966,-1735.993608356,-1745.476524364,-1610.688218673 -gdb_31869,c1c(cnc(n1)N)CO,4.80474,0.9928,0.87806,0.961,76.93,-0.2243,-0.0264,0.1979,1294.1724,0.126359,-434.124307,-434.115955,-434.11501,-434.159111,30.532,-1614.187836366,-1623.166862647,-1632.056155141,-1505.904883326 -gdb_31870,c1c(ncc(n1)N)CO,4.91343,1.01771,0.84807,1.2696,77.22,-0.2146,-0.0322,0.1824,1301.6419,0.125863,-434.113902,-434.105562,-434.104618,-434.14742,30.801,-1607.658605221,-1616.6451616101,-1625.535081613,-1498.568675607 -gdb_31871,c1cc(ccc1CO)O,4.6837,0.94811,0.80843,1.3378,79.57,-0.2174,-0.0034,0.214,1365.3047,0.137344,-421.889956,-421.881805,-421.88086,-421.923048,31.177,-1776.6097558901,-1786.604719242,-1796.087007741,-1661.2353236411 -gdb_31872,c1cc(ncc1CO)O,4.71885,0.98393,0.83242,1.4441,75.31,-0.2307,-0.0244,0.2063,1316.672,0.12632,-437.950296,-437.942443,-437.941499,-437.983227,29.609,-1665.869477606,-1675.162258387,-1684.05217839,-1556.771390375 -gdb_31873,c1c(ncc(n1)O)CO,4.94386,1.02007,0.85008,1.3112,71.87,-0.2362,-0.0426,0.1936,1273.9517,0.113857,-453.995116,-453.987193,-453.986248,-454.028224,29.063,-1545.390259642,-1553.7499345401,-1562.0462310291,-1442.7806154711 -gdb_31874,c1c(cnc(n1)O)CO,4.97688,1.00541,0.85743,3.7828,70.85,-0.2463,-0.0384,0.2079,1274.2293,0.114511,-454.001371,-453.993547,-453.992603,-454.034676,28.575,-1549.3153284371,-1557.737126726,-1566.034050724,-1446.829303539 -gdb_31875,c1cc(ncc1O)CO,4.92479,0.98334,0.82388,1.9463,75.59,-0.2225,-0.018,0.2045,1322.3135,0.125199,-437.93777,-437.929558,-437.928614,-437.971059,30.474,-1658.009299872,-1667.0768049221,-1675.966724925,-1549.135860863 -gdb_31876,c1c(cnc(n1)CO)O,4.93823,1.03069,0.85724,4.4479,71.48,-0.2453,-0.0521,0.1932,1263.4611,0.11361,-453.99209,-453.984205,-453.983261,-454.024996,29.162,-1543.4914174081,-1551.874937648,-1560.1718616461,-1440.755016419 -gdb_31877,c1c(ncc(n1)O)CO,4.94386,1.02007,0.85008,1.3113,71.87,-0.2362,-0.0426,0.1936,1273.9521,0.113857,-453.995116,-453.987193,-453.986249,-454.028224,29.063,-1545.390259642,-1553.7499345401,-1562.046858538,-1442.7806154711 -gdb_31878,CCc1ccc([nH]1)C#C,3.86577,0.9547,0.80513,1.989,93.39,-0.1934,0.0026,0.196,1437.9682,0.147622,-364.832482,-364.823475,-364.822531,-364.866668,33.709,-1864.9492178921,-1875.2962137931,-1885.372125806,-1743.7797400281 -gdb_31879,CCc1ccc([nH]1)C#N,3.90926,0.95275,0.80652,5.0396,86.18,-0.2229,-0.0198,0.2031,1408.5366,0.137668,-380.938586,-380.930016,-380.929072,-380.972713,31.281,-1782.926261484,-1792.6582985651,-1802.141214573,-1668.0971345561 -gdb_31880,CCc1ccc(o1)C#C,3.65808,1.02112,0.8369,1.1617,89.3,-0.2076,-0.0164,0.1911,1378.7978,0.135007,-384.700891,-384.692177,-384.691233,-384.734755,32.283,-1794.6456195681,-1804.2879228621,-1813.77083887,-1680.0116479391 -gdb_31881,CCc1ccc(o1)C#N,3.68751,1.02096,0.83837,5.1526,82.2,-0.2389,-0.0404,0.1984,1350.0166,0.124934,-400.80447,-400.796173,-400.795229,-400.838142,29.979,-1711.038202935,-1720.0529972291,-1728.942917232,-1602.6611235451 -gdb_31882,CCc1cnc([nH]1)C#C,4.09252,0.95703,0.8144,3.9273,88.47,-0.2111,-0.0125,0.1986,1409.35,0.136261,-380.888374,-380.87962,-380.878675,-380.922346,32.263,-1751.417779576,-1761.034355001,-1770.5166435,-1636.491388753 -gdb_31883,CCc1cnc([nH]1)C#N,4.11047,0.95817,0.81617,6.2161,81.65,-0.2406,-0.0369,0.2037,1379.5907,0.126099,-396.99175,-396.983395,-396.98245,-397.025594,30.016,-1667.6829786161,-1676.660749879,-1685.550042373,-1559.0536406081 -gdb_31884,CCc1cnc(o1)C#C,3.8734,1.02061,0.84646,2.2132,84.37,-0.2283,-0.0335,0.1947,1351.4775,0.123669,-400.757648,-400.749151,-400.748206,-400.791361,30.933,-1681.6569765371,-1690.546269031,-1699.435561525,-1573.305625016 -gdb_31885,CCc1cnc(o1)C#N,3.89564,1.02132,0.84803,5.5507,77.72,-0.2594,-0.0599,0.1995,1323.3298,0.113332,-416.858,-416.849867,-416.848923,-416.891552,28.848,-1596.024588361,-1604.2531138781,-1612.5500378761,-1493.949581858 -gdb_31886,CCc1[nH]c(cn1)C#C,4.41061,0.92745,0.8147,3.0569,88.14,-0.2106,-0.0075,0.2031,1417.124,0.136269,-380.893139,-380.884301,-380.883357,-380.927806,32.36,-1754.4078599611,-1763.97172463,-1773.454640638,-1639.917587893 -gdb_31887,CCc1[nH]c(cn1)C#N,5.69943,0.8715,0.78206,4.3175,81.48,-0.2421,-0.03,0.2121,1424.7178,0.12621,-396.997724,-396.989303,-396.988359,-397.032933,29.989,-1671.431717382,-1680.3680730511,-1689.257993054,-1563.6589291591 -gdb_31888,CCc1ncc(o1)C#C,3.92723,1.01452,0.84567,1.161,83.95,-0.2266,-0.0282,0.1985,1352.7952,0.123698,-400.762476,-400.753926,-400.752982,-400.796472,31.017,-1684.686589989,-1693.542624506,-1702.432544509,-1576.512823515 -gdb_31889,CCc1ncc(o1)C#N,3.95801,1.01411,0.84707,3.7208,77.09,-0.2612,-0.0534,0.2079,1324.3455,0.113488,-416.864185,-416.856024,-416.85508,-416.898022,28.808,-1599.9057315261,-1608.116686791,-1616.413610789,-1498.0095650881 -gdb_31890,CNc1ccc([nH]1)C#C,3.71729,1.02625,0.81392,3.2426,91.62,-0.1682,0.0152,0.1834,1378.867,0.135976,-380.870377,-380.861257,-380.860313,-380.904616,33.781,-1740.1245001031,-1749.5114072341,-1758.994323242,-1625.365654183 -gdb_31891,CNc1ccc([nH]1)C#N,5.93075,0.87788,0.76921,6.2445,85.03,-0.1962,-0.0095,0.1867,1420.5745,0.126235,-396.978385,-396.969846,-396.968902,-397.011732,31.231,-1659.296320831,-1668.1586304381,-1677.048550441,-1550.35511085 -gdb_31892,CNc1ccc(o1)C#C,3.53919,1.10058,0.84766,2.6293,88.45,-0.1776,-0.0011,0.1764,1320.3101,0.123482,-400.742154,-400.733336,-400.732392,-400.775958,32.328,-1671.9343520911,-1680.6222141961,-1689.512134199,-1563.640103889 -gdb_31893,CNc1ccc(o1)C#N,3.55944,1.10269,0.84846,6.5843,81.61,-0.2017,-0.0225,0.1792,1291.8201,0.113514,-416.847521,-416.839146,-416.838202,-416.880998,29.996,-1589.44892155,-1597.5255898891,-1605.822513887,-1487.326851872 -gdb_31894,CNc1cnc([nH]1)C#C,6.27903,0.88687,0.78194,4.5645,87.35,-0.1886,-0.005,0.1836,1416.3642,0.124807,-396.926371,-396.917683,-396.916739,-396.959767,32.109,-1626.657067705,-1635.425878471,-1644.315798474,-1517.746605665 -gdb_31895,CNc1cnc([nH]1)C#N,6.29527,0.88762,0.78259,7.3278,80.79,-0.2115,-0.0277,0.1839,1386.4146,0.114637,-413.030816,-413.022509,-413.021565,-413.064017,29.936,-1543.593073866,-1551.711785308,-1560.008709306,-1440.937621538 -gdb_31896,CNc1cnc(o1)C#C,3.76183,1.09413,0.85686,3.6866,84.12,-0.1939,-0.0203,0.1736,1294.945,0.112138,-416.79783,-416.789257,-416.788313,-416.831537,30.925,-1558.267371831,-1566.2197933881,-1574.516717386,-1456.289629223 -gdb_31897,CNc1cnc(o1)C#N,3.7642,1.09958,0.85789,7.2268,77.81,-0.2171,-0.0437,0.1735,1266.3033,0.101835,-432.900075,-432.891855,-432.890911,-432.933518,28.885,-1473.822858192,-1481.1076101731,-1488.811538166,-1378.056827175 -gdb_31898,CNc1[nH]c(cn1)C#N,4.04729,1.01998,0.82124,5.942,79.25,-0.21,-0.0155,0.1945,1324.6439,0.114839,-413.042682,-413.034285,-413.033341,-413.07605,30.045,-1551.03909566,-1559.101331292,-1567.39825529,-1448.488437335 -gdb_31899,CNc1ncc(o1)C#C,6.28485,0.91358,0.80286,2.1452,83.43,-0.1976,-0.0111,0.1864,1375.4839,0.112336,-416.810339,-416.801694,-416.80075,-416.843862,31.046,-1566.116881912,-1574.024122821,-1582.321046819,-1464.023677648 -gdb_31900,CNc1ncc(o1)C#N,6.32843,0.91297,0.80263,5.5327,76.66,-0.2241,-0.0339,0.1902,1347.025,0.102203,-432.913887,-432.905617,-432.904673,-432.947309,28.799,-1482.4900125,-1489.743389031,-1497.447317024,-1386.710803794 -gdb_31901,COc1ccc([nH]1)C#C,5.94983,0.89648,0.78297,2.1737,86.76,-0.1825,0.0092,0.1917,1409.3054,0.123865,-400.74708,-400.738384,-400.73744,-400.780426,32.299,-1675.025461425,-1683.7898796281,-1692.679799631,-1566.443814101 -gdb_31902,COc1ccc([nH]1)C#N,3.81645,1.04989,0.82776,5.1434,79.21,-0.208,-0.012,0.196,1307.8169,0.113702,-416.849071,-416.840776,-416.839832,-416.882505,29.932,-1590.4215605001,-1598.5484295591,-1606.845353557,-1488.272507935 -gdb_31903,COc1ccc(o1)C#C,3.61928,1.12418,0.86244,1.1703,82.48,-0.1928,-0.0083,0.1845,1278.9367,0.111142,-420.615294,-420.606785,-420.605841,-420.648953,30.868,-1604.5994988461,-1612.592708488,-1620.889632486,-1502.9518259721 -gdb_31904,COc1ccc(o1)C#N,3.65193,1.1235,0.86389,4.636,75.73,-0.2212,-0.0318,0.1894,1251.0235,0.101184,-436.719525,-436.711485,-436.710541,-436.752828,28.464,-1521.401218081,-1528.799549191,-1536.503477184,-1425.9075259701 -gdb_31905,COc1cnc([nH]1)C#C,4.02232,1.04849,0.83616,5.0225,81.69,-0.1969,-0.0071,0.1897,1309.7158,0.112165,-416.796328,-416.787791,-416.786847,-416.830283,30.946,-1557.3248533131,-1565.299865194,-1573.596789192,-1455.5027329371 -gdb_31906,COc1cnc(o1)C#C,3.83195,1.12128,0.87225,3.1645,78.14,-0.2106,-0.0277,0.1829,1252.6733,0.0997,-436.669695,-436.661387,-436.660443,-436.703428,29.536,-1490.132444611,-1497.3626033091,-1505.066531302,-1394.90858137 -gdb_31907,COc1cnc(o1)C#N,3.8596,1.12138,0.87376,5.5595,71.79,-0.2387,-0.0534,0.1853,1225.4715,0.089469,-452.770668,-452.762775,-452.76183,-452.803984,27.371,-1404.889739524,-1411.491134204,-1418.601438683,-1315.7815789971 -gdb_31908,COc1[nH]c(cn1)C#C,6.57496,0.90328,0.79817,1.963,81.12,-0.2004,-0.0016,0.1988,1372.5658,0.112629,-416.813701,-416.805174,-416.80423,-416.847018,30.908,-1568.22656717,-1576.207854141,-1584.504778139,-1466.004096052 -gdb_31909,COc1ncc(o1)C#C,6.46786,0.93459,0.82084,0.8398,77.56,-0.2163,-0.0202,0.1961,1330.4193,0.100261,-436.681927,-436.673735,-436.67279,-436.714984,29.329,-1497.808134699,-1505.111084441,-1512.814384925,-1402.160075374 -gdb_31910,COc1ncc(o1)C#N,6.50629,0.93467,0.82152,4.961,70.8,-0.248,-0.0451,0.2029,1301.3014,0.090105,-452.783862,-452.776065,-452.775121,-452.816751,27.075,-1413.16909327,-1419.8307288141,-1426.941660802,-1323.7929864 -gdb_31911,C#Cc1cnc(o1)CN,6.20114,0.88611,0.78215,1.2334,80,-0.2306,-0.0312,0.1994,1394.8948,0.113003,-416.803646,-416.795188,-416.794243,-416.837332,30.495,-1561.916964175,-1569.941549267,-1578.237845756,-1459.926043878 -gdb_31912,c1c(oc(n1)CN)C#N,4.18552,0.99191,0.84377,4.6005,73.53,-0.2612,-0.055,0.2061,1305.63,0.102724,-432.901701,-432.893624,-432.89268,-432.93575,28.262,-1474.843187826,-1482.217673594,-1489.921601587,-1379.457427263 -gdb_31913,C#Cc1ccc([nH]1)CO,3.60441,1.02881,0.81276,2.7821,86.05,-0.194,0.0022,0.1962,1355.3444,0.12427,-400.752293,-400.743637,-400.742693,-400.785897,32.217,-1678.2966658421,-1687.0861844051,-1695.976104408,-1569.8769158401 -gdb_31914,c1cc([nH]c1CO)C#N,5.73015,0.85962,0.75874,5.6004,79.22,-0.2239,-0.0214,0.2025,1406.1962,0.11396,-416.854574,-416.846181,-416.845237,-416.888525,30.043,-1593.8747425271,-1601.940115704,-1610.237039702,-1492.050112115 -gdb_31915,C#Cc1ccc(o1)CO,5.60684,0.88424,0.77513,0.9935,81.91,-0.2138,-0.0228,0.191,1396.1596,0.111631,-420.618611,-420.610202,-420.609257,-420.652115,30.861,-1606.6809461991,-1614.7369067411,-1623.03320323,-1504.9360094301 -gdb_31916,c1cc(oc1CO)C#N,5.67631,0.88318,0.77438,4.041,74.73,-0.2449,-0.0463,0.1986,1367.9258,0.101492,-436.721557,-436.713552,-436.712608,-436.754845,28.606,-1522.6763163691,-1530.0966102941,-1537.800538287,-1427.173211623 -gdb_31917,C#Cc1[nH]c(cn1)CO,6.20682,0.86543,0.76712,5.0334,81.38,-0.2115,-0.0135,0.198,1405.5779,0.112476,-416.80384,-416.795201,-416.794257,-416.837904,31.084,-1562.038700921,-1569.949706884,-1578.246630882,-1460.284979026 -gdb_31918,c1c([nH]c(n1)C#N)CO,6.25552,0.86726,0.76787,7.0351,74.52,-0.2409,-0.0379,0.203,1374.329,0.102279,-432.907132,-432.898887,-432.897942,-432.941026,28.859,-1478.251189205,-1485.5202534611,-1493.223553945,-1382.768164747 -gdb_31919,C#Cc1ncc(o1)CO,6.02347,0.89043,0.78561,1.8121,76.93,-0.2343,-0.0395,0.1948,1365.0789,0.100264,-436.674494,-436.666301,-436.665356,-436.707815,29.53,-1493.143860302,-1500.446182535,-1508.149483019,-1397.661463353 -gdb_31920,c1c(oc(n1)C#N)CO,6.07152,0.88995,0.78525,4.4395,70.26,-0.2653,-0.0655,0.1998,1337.4519,0.08986,-452.774185,-452.766344,-452.7654,-452.807313,27.498,-1407.096688677,-1413.730713825,-1420.841645813,-1317.8705564581 -gdb_31921,C#Cc1cnc([nH]1)CO,3.81855,1.03556,0.82057,3.1901,80.18,-0.2092,-0.0044,0.2048,1325.1088,0.11279,-416.813242,-416.804684,-416.80374,-416.847032,31.011,-1567.938540539,-1575.9003747311,-1584.197298729,-1466.0128811781 -gdb_31922,c1c([nH]c(n1)CO)C#N,3.83255,1.04028,0.82292,5.4791,73.34,-0.241,-0.0272,0.2138,1293.6869,0.102633,-432.917975,-432.909784,-432.90884,-432.951873,28.704,-1485.0552692921,-1492.3582190341,-1500.062147027,-1389.57475487 -gdb_31923,C#Cc1cnc(o1)CO,6.40734,0.89314,0.7877,2.3971,76.41,-0.2377,-0.0386,0.1991,1357.4393,0.099857,-436.681141,-436.672654,-436.671709,-436.716069,29.766,-1497.3149126251,-1504.4327472121,-1512.1360476961,-1402.840922639 -gdb_31924,c1c(oc(n1)CO)C#N,6.37306,0.8917,0.78746,2.0335,69.62,-0.2712,-0.0632,0.208,1330.743,0.089782,-452.781251,-452.773291,-452.772347,-452.814605,27.559,-1411.530667271,-1418.090018848,-1425.2009508361,-1322.446352086 -gdb_31925,CCc1ccc([nH]1)C=O,4.47488,0.87786,0.77532,4.966,87.4,-0.2189,-0.0392,0.1797,1475.5835,0.148189,-402.013222,-402.004431,-402.003487,-402.047538,31.974,-1841.6893417891,-1852.1712521251,-1862.247164138,-1720.3454164231 -gdb_31926,CCc1ccc(o1)C=O,3.08239,1.10516,0.85423,4.1892,82.44,-0.2357,-0.0537,0.182,1345.2802,0.135624,-421.881195,-421.872677,-421.871732,-421.915229,30.64,-1771.1121495411,-1780.8768170901,-1790.3591055891,-1656.3288307701 -gdb_31927,CCc1cnc([nH]1)C=O,4.65742,0.88714,0.78352,6.5087,82.94,-0.2358,-0.0546,0.1812,1446.4214,0.136588,-418.064741,-418.056141,-418.055197,-418.098874,30.752,-1725.4138066161,-1735.1263909181,-1744.6093069261,-1610.3324210701 -gdb_31928,CCc1cnc(o1)C=O,4.42386,0.93925,0.81206,5.2363,78.28,-0.2533,-0.0727,0.1806,1389.5072,0.123912,-437.934363,-437.925943,-437.924999,-437.968289,29.629,-1655.8713767091,-1664.8083598871,-1673.6982798901,-1547.3976609331 -gdb_31929,CCc1[nH]c(cn1)C=O,5.82236,0.83789,0.7629,4.9303,81.97,-0.237,-0.0497,0.1874,1476.8423,0.136708,-418.071662,-418.062987,-418.062043,-418.106508,30.755,-1729.756796405,-1739.4223175321,-1748.90523354,-1615.1228247761 -gdb_31930,CCc1ncc(o1)C=O,3.27201,1.09432,0.86133,2.2365,76.76,-0.2588,-0.066,0.1927,1321.3346,0.124239,-437.941023,-437.932637,-437.931693,-437.975217,29.464,-1660.050586649,-1669.0089051331,-1677.898825136,-1551.745043285 -gdb_31931,CNc1ccc([nH]1)C=O,6.28726,0.83744,0.74322,6.33,87.02,-0.1918,-0.0285,0.1634,1479.4261,0.136737,-418.053808,-418.045048,-418.044103,-418.087384,31.948,-1718.553250719,-1728.1654335811,-1737.64772208,-1603.12234266 -gdb_31932,CNc1ccc(o1)C=O,2.98428,1.20779,0.86615,5.5193,82.7,-0.1981,-0.0353,0.1628,1284.1903,0.124244,-437.926236,-437.91766,-437.916716,-437.959959,30.638,-1650.7716110661,-1659.6107028401,-1668.500622843,-1542.1705109631 -gdb_31933,CNc1cnc([nH]1)C=O,6.5787,0.84837,0.75579,7.654,82.89,-0.2066,-0.0452,0.1614,1445.3188,0.125181,-434.104304,-434.095781,-434.094837,-434.137727,30.655,-1601.635773839,-1610.507496081,-1619.397416084,-1492.48623087 -gdb_31934,CNc1cnc(o1)C=O,4.35678,0.99716,0.8176,7.2335,79.44,-0.2124,-0.0571,0.1553,1334.5766,0.112438,-453.977178,-453.968704,-453.96776,-454.010898,29.633,-1534.1340032,-1542.147920639,-1550.444844637,-1431.908394537 -gdb_31935,CNc1[nH]c(cn1)C=O,4.70267,0.93608,0.78664,6.5312,80.56,-0.2053,-0.036,0.1692,1390.8278,0.125336,-434.117352,-434.108706,-434.107761,-434.150979,30.783,-1609.823511271,-1618.618049906,-1627.5073424,-1500.801980138 -gdb_31936,CNc1ncc(o1)C=O,5.04797,0.95505,0.8078,4.0731,77.52,-0.2206,-0.0475,0.1731,1356.8685,0.112988,-453.992185,-453.983711,-453.982767,-454.025971,29.402,-1543.551030763,-1551.5649482021,-1559.8618722,-1441.366837694 -gdb_31937,COc1ccc([nH]1)C=O,4.4429,0.95645,0.79102,5.6832,80.73,-0.2046,-0.0322,0.1724,1374.7669,0.124217,-437.924818,-437.916322,-437.915378,-437.95841,30.599,-1649.8818033041,-1658.771095798,-1667.661015801,-1541.198499522 -gdb_31938,COc1ccc(o1)C=O,3.05733,1.23226,0.88319,3.4003,76.37,-0.2181,-0.0454,0.1727,1242.4568,0.111954,-457.798299,-457.790083,-457.789139,-457.831775,29.067,-1582.7609306281,-1590.9373728981,-1599.234296896,-1480.7423999351 -gdb_31939,COc1cnc([nH]1)C=O,4.68996,0.95892,0.80024,7.414,76.87,-0.2198,-0.0492,0.1705,1348.1813,0.112572,-453.974084,-453.965792,-453.964847,-454.007663,29.349,-1532.1924903541,-1540.320614431,-1548.61691092,-1429.878402922 -gdb_31940,COc1cnc(o1)C=O,4.45835,1.0172,0.83262,5.9056,72.91,-0.2335,-0.0668,0.1667,1292.038,0.100066,-473.847811,-473.839666,-473.838722,-473.881378,28.122,-1465.225984892,-1472.557800048,-1480.261728041,-1369.641931485 -gdb_31941,COc1ncc(o1)C=O,5.19013,0.97715,0.82663,4.0681,71.15,-0.2454,-0.059,0.1864,1311.6773,0.100879,-473.861644,-473.853655,-473.852711,-473.894818,27.699,-1473.9063168891,-1481.3360234491,-1489.039951442,-1378.075652445 -gdb_31942,c1cc([nH]c1CO)C=O,6.007,0.82017,0.73548,5.7599,80.53,-0.2205,-0.0405,0.1801,1463.8861,0.124497,-437.92925,-437.920644,-437.9197,-437.963585,30.705,-1652.6629231921,-1661.4831896961,-1670.373109699,-1544.4458585971 -gdb_31943,c1cc(oc1CO)C=O,4.55617,0.92857,0.78149,3.4363,74.97,-0.2417,-0.0591,0.1826,1374.1521,0.112187,-457.798474,-457.790254,-457.78931,-457.832078,29.279,-1582.8707447031,-1591.044676937,-1599.341600935,-1480.9325351621 -gdb_31944,c1c([nH]c(n1)C=O)CO,6.48443,0.82948,0.74251,7.4806,75.86,-0.2362,-0.0553,0.1809,1433.155,0.112775,-453.980156,-453.971683,-453.970739,-454.014322,29.58,-1536.0027250021,-1544.01726995,-1552.314193948,-1434.056985353 -gdb_31945,c1c(oc(n1)C=O)CO,6.43082,0.84717,0.75729,4.2351,70.7,-0.2594,-0.078,0.1814,1396.5374,0.100471,-473.850798,-473.842686,-473.841741,-473.884311,28.255,-1467.100354275,-1474.4528772281,-1482.1561777121,-1371.4824153821 -gdb_31946,c1c([nH]c(n1)CO)C=O,4.43236,0.95149,0.78733,5.7476,73.72,-0.2359,-0.0471,0.1888,1358.4815,0.113074,-453.992282,-453.98377,-453.982826,-454.027024,29.489,-1543.611899136,-1551.6019712331,-1559.898895231,-1442.027604671 -gdb_31947,c1c(oc(n1)CO)C=O,5.11214,0.93182,0.79271,2.0134,69.3,-0.2684,-0.0758,0.1926,1339.0306,0.100432,-473.85875,-473.850515,-473.849571,-473.892643,28.259,-1472.090305843,-1479.365645189,-1487.0695731821,-1376.7108203701 -gdb_31948,CCc1ccc([nH]1)CC,2.97373,0.97844,0.80511,1.7645,91.87,-0.1858,0.0465,0.2323,1537.2052,0.194663,-367.26864,-367.258719,-367.257775,-367.30445,36.402,-2137.9570484861,-2151.2847121371,-2163.73260817,-1991.064721694 -gdb_31949,CCc1ccc(o1)CC,3.01147,1.01652,0.83692,0.0933,87.8,-0.2018,0.0258,0.2276,1483.4878,0.182276,-387.142168,-387.132583,-387.131639,-387.177592,34.931,-2070.8656687331,-2083.5156226641,-2095.370522692,-1930.4686876001 -gdb_31950,CCc1ccc([nH]1)CO,2.93133,1.01138,0.80882,1.0515,84.64,-0.1951,0.033,0.228,1466.8961,0.171708,-403.191253,-403.181766,-403.180822,-403.226665,34.719,-1953.0627766541,-1964.8850462141,-1976.146950237,-1819.0356393801 -gdb_31951,CCc1ccc(o1)CO,3.114,1.00298,0.83087,1.9039,80.26,-0.2134,0.0126,0.2261,1434.9372,0.158965,-423.061081,-423.051765,-423.05082,-423.096319,33.552,-1883.6496136011,-1894.6906344561,-1905.358914965,-1756.2508538941 -gdb_31952,CCc1ccc([nH]1)OC,4.39146,0.88213,0.77578,1.0333,84.82,-0.1734,0.0593,0.2327,1532.8548,0.17094,-403.182736,-403.173146,-403.172202,-403.217685,34.956,-1947.718282501,-1959.475918634,-1970.737822657,-1813.4006085601 -gdb_31953,CCc1ccc([nH]1)NC,3.19008,0.97014,0.81571,1.2738,88.4,-0.1777,0.0508,0.2285,1502.0019,0.183472,-383.305438,-383.295615,-383.29467,-383.341092,35.805,-2012.443953324,-2024.9439326041,-2036.798205123,-1871.8311090951 -gdb_31954,CCc1ccc(o1)NC,2.92436,1.09036,0.85209,1.2458,85.53,-0.1723,0.0409,0.2132,1421.7392,0.17099,-403.180686,-403.171128,-403.170184,-403.215831,34.649,-1946.431889051,-1958.2096054721,-1969.471509495,-1812.2372068741 -gdb_31955,CCc1ccc(o1)OC,2.91689,1.13551,0.86751,1.2238,80.6,-0.1858,0.0372,0.223,1372.8188,0.158325,-423.054764,-423.045336,-423.044391,-423.090822,33.485,-1879.685639248,-1890.6563790951,-1901.3246596041,-1752.8014369211 -gdb_31956,CCc1cnc(o1)CC,3.22442,1.00279,0.8429,1.8149,83.07,-0.2235,0.0123,0.2358,1461.9965,0.171043,-403.205148,-403.195733,-403.194789,-403.240705,33.672,-1961.782014209,-1973.6494644171,-1984.91136844,-1827.84586574 -gdb_31957,CCc1cnc(o1)CN,4.4273,0.8879,0.781,2.2324,79,-0.2279,0.0098,0.2377,1504.5866,0.160329,-419.24667,-419.23731,-419.236366,-419.281829,33.19,-1839.233271563,-1850.246054513,-1860.914962531,-1711.4247484791 -gdb_31958,CCc1cnc([nH]1)CO,3.21462,0.98048,0.80911,2.7466,79.69,-0.2109,0.0249,0.2359,1455.003,0.160446,-419.252254,-419.243006,-419.242062,-419.287337,33.395,-1842.737281819,-1853.8203457771,-1864.489253795,-1714.881068051 -gdb_31959,CCc1cnc(o1)CO,4.55538,0.89286,0.78607,3.3315,75.58,-0.2354,0.0016,0.2371,1467.5067,0.147378,-439.12478,-439.115545,-439.114601,-439.15986,32.398,-1775.017138048,-1785.2198068791,-1795.295718892,-1653.896605886 -gdb_31960,CCc1cnc([nH]1)OC,4.73888,0.88824,0.78952,2.2294,80.04,-0.1928,0.0505,0.2433,1496.8104,0.159927,-419.251081,-419.241723,-419.240779,-419.285767,33.508,-1842.001213762,-1853.01525173,-1863.684159748,-1713.8958789211 -gdb_31961,CCc1cnc(o1)NC,4.52294,0.91411,0.79944,1.8937,81.08,-0.1918,0.0344,0.2261,1486.2953,0.159749,-419.250734,-419.241312,-419.240368,-419.285532,33.533,-1841.7834681391,-1852.757345531,-1863.426253549,-1713.748414306 -gdb_31962,CCc1cnc(o1)OC,4.56378,0.93699,0.81974,0.3447,76.23,-0.2114,0.0276,0.2389,1438.6612,0.147631,-439.124175,-439.115138,-439.114194,-439.158606,31.965,-1774.637495103,-1784.9644107161,-1795.040322729,-1653.1097096001 -gdb_31963,CCc1[nH]c(cn1)CO,3.19246,0.98282,0.81655,1.9958,79.84,-0.2151,0.0223,0.2374,1447.88,0.160446,-419.252638,-419.243337,-419.242393,-419.288131,33.401,-1842.978245275,-1854.0280512561,-1864.696959274,-1715.3793101971 -gdb_31964,CCc1ncc(o1)CO,4.48132,0.88561,0.77819,1.907,75.68,-0.2304,0.0047,0.2351,1479.0187,0.147635,-439.122449,-439.113327,-439.112383,-439.157503,32.289,-1773.5544145691,-1783.8279919171,-1793.90390393,-1652.4175671731 -gdb_31965,CCc1[nH]c(cn1)OC,4.66152,0.88721,0.78897,2.8217,80.22,-0.1917,0.0454,0.2372,1498.6906,0.159731,-419.243491,-419.234131,-419.233187,-419.278532,33.541,-1837.238420452,-1848.251203402,-1858.92011142,-1709.355851306 -gdb_31966,CCc1ncc(o1)NC,3.11487,1.07475,0.85854,2.614,80.96,-0.1903,0.0253,0.2156,1400.3041,0.159718,-419.243036,-419.23366,-419.232716,-419.278179,33.392,-1836.9529038571,-1847.955646663,-1858.624554681,-1709.1343406291 -gdb_31967,CCc1ncc(o1)OC,3.25609,1.0737,0.87088,2.6203,76.11,-0.2134,0.0158,0.2292,1367.5083,0.14706,-439.115937,-439.106731,-439.105787,-439.151291,32.191,-1769.468075961,-1779.6889425531,-1789.764854566,-1648.5194812651 -gdb_31968,CNc1ccc([nH]1)CO,3.26139,0.97783,0.80946,1.6066,81.94,-0.1798,0.0389,0.2188,1446.4074,0.160521,-419.228425,-419.219048,-419.218104,-419.263396,34.212,-1827.7843698581,-1838.7864851551,-1849.455393173,-1699.8578750821 -gdb_31969,CNc1ccc(o1)CO,2.91094,1.11167,0.8495,2.8228,78.16,-0.1807,0.0277,0.2084,1361.2866,0.14755,-439.100318,-439.090955,-439.090011,-439.135499,33.397,-1759.6670128901,-1769.7893605691,-1779.865272582,-1638.609859137 -gdb_31970,CNc1ccc([nH]1)OC,4.82652,0.87665,0.78493,0.3066,81.11,-0.1689,0.0622,0.2311,1496.8524,0.159693,-419.219023,-419.209527,-419.208583,-419.253922,34.366,-1821.88453024,-1832.811971966,-1843.480879984,-1693.912854816 -gdb_31971,CNc1ccc(o1)NC,3.0001,1.11798,0.86468,1.7258,81.86,-0.1733,0.0394,0.2127,1374.7118,0.15952,-419.217972,-419.208456,-419.207512,-419.253171,34.153,-1821.225018281,-1832.1399098271,-1842.808817845,-1693.4415955571 -gdb_31972,CNc1ccc(o1)OC,3.03619,1.14995,0.87817,1.9212,77.08,-0.1866,0.0359,0.2225,1332.5359,0.146873,-439.092108,-439.082751,-439.081807,-439.12775,33.005,-1754.515164,-1764.641276733,-1774.717188746,-1633.747291896 -gdb_31973,CNc1cnc([nH]1)CO,3.19462,1.02906,0.82586,3.0461,76.62,-0.1944,0.0284,0.2228,1397.4675,0.1491,-435.288233,-435.278992,-435.278048,-435.323534,32.947,-1716.710256786,-1726.9085330541,-1736.984445067,-1595.368213947 -gdb_31974,CNc1cnc(o1)CO,3.29751,1.04346,0.84837,3.0794,74.59,-0.1958,0.0104,0.2063,1360.9346,0.136298,-455.161539,-455.152392,-455.151448,-455.196694,32.085,-1649.479570035,-1658.8482794051,-1668.331195413,-1534.783475015 -gdb_31975,CNc1cnc([nH]1)OC,5.13683,0.88941,0.80082,1.8771,76.49,-0.185,0.0542,0.2392,1457.0483,0.148572,-435.287022,-435.277694,-435.27675,-435.321862,32.998,-1715.950343387,-1726.094026372,-1736.169938385,-1594.319018899 -gdb_31976,CNc1cnc(o1)NC,4.69771,0.92208,0.81526,2.6436,77.56,-0.1934,0.0324,0.2258,1442.0615,0.148321,-435.287729,-435.278382,-435.277438,-435.322461,33.053,-1716.39399225,-1726.525752564,-1736.601664577,-1594.69489679 -gdb_31977,CNc1cnc(o1)OC,4.86025,0.94271,0.83032,0.9416,72.83,-0.214,0.0251,0.2391,1398.7562,0.136162,-455.161431,-455.152455,-455.151511,-455.195844,31.494,-1649.411799063,-1658.887812472,-1668.3707284801,-1534.250092365 -gdb_31978,CNc1ncc(o1)CO,4.60644,0.90288,0.79693,2.7143,73.68,-0.2017,0.0204,0.2221,1434.9762,0.136384,-455.169442,-455.160266,-455.159321,-455.204044,32.235,-1654.438773662,-1663.789285271,-1673.27157377,-1539.395666165 -gdb_31979,CNc1[nH]c(cn1)OC,4.74109,0.92487,0.79445,2.5275,76.98,-0.1716,0.0619,0.2335,1447.0678,0.148502,-435.284051,-435.27471,-435.273766,-435.31894,33.175,-1714.086014148,-1724.2215395161,-1734.297451529,-1592.485437601 -gdb_31980,CNc1ncc(o1)OC,4.89467,0.94345,0.82233,2.3769,73.54,-0.1899,0.0369,0.2268,1401.5914,0.13582,-455.160727,-455.151545,-455.150601,-455.195417,31.962,-1648.970032727,-1658.316779282,-1667.79969529,-1533.982146022 -gdb_31981,COc1ccc([nH]1)CO,2.9358,1.11705,0.83495,3.1049,78.01,-0.1746,0.0449,0.2195,1362.0454,0.147379,-439.09829,-439.088986,-439.088042,-439.133601,33.462,-1758.3944246381,-1768.5537953481,-1778.629707361,-1637.4188470551 -gdb_31982,COc1ccc(o1)CO,3.03656,1.10947,0.85873,2.0608,73.37,-0.1967,0.0224,0.2192,1329.9078,0.134981,-458.973984,-458.964809,-458.963865,-459.009556,32.142,-1692.6622293791,-1702.013996006,-1711.496912014,-1578.5879957781 -gdb_31983,COc1ccc([nH]1)OC,6.11105,0.8572,0.759,0.0515,76.81,-0.1629,0.0772,0.2401,1492.1118,0.147033,-439.095543,-439.086185,-439.085241,-439.129928,33.628,-1756.6706574151,-1766.7961426391,-1776.872054652,-1635.114006498 -gdb_31984,COc1ccc(o1)OC,3.27282,1.11825,0.88756,1.1763,73.32,-0.1905,0.0345,0.225,1312.5921,0.134366,-458.96656,-458.957363,-458.956418,-459.001857,31.913,-1688.0036025631,-1697.3415639921,-1706.823852491,-1573.7568039871 -gdb_31985,COc1cnc(o1)CN,4.66539,0.93124,0.80092,2.4884,72.02,-0.2174,0.0135,0.2308,1413.9382,0.136341,-455.157477,-455.148304,-455.14736,-455.192843,31.678,-1646.930628477,-1656.283022613,-1665.765938621,-1532.366937856 -gdb_31986,COc1cnc([nH]1)CO,4.56595,0.91414,0.78688,2.5802,72.94,-0.1987,0.03,0.2287,1429.0828,0.136671,-455.164975,-455.156048,-455.155104,-455.199375,31.929,-1651.6356909591,-1661.142452309,-1670.625368317,-1536.465826644 -gdb_31987,COc1cnc(o1)CO,3.26348,1.09008,0.86799,1.9907,69.52,-0.213,0.0046,0.2175,1308.5959,0.123771,-475.03408,-475.025135,-475.024191,-475.069741,30.797,-1581.7688388991,-1590.3757523431,-1599.265672346,-1474.1278275661 -gdb_31988,COc1cnc([nH]1)OC,5.44402,0.89351,0.80975,2.3622,72.39,-0.1937,0.0538,0.2475,1422.456,0.135727,-455.15995,-455.150721,-455.149777,-455.194946,32.059,-1648.482458234,-1657.799711866,-1667.282627874,-1533.686589283 -gdb_31989,COc1cnc(o1)OC,4.91555,0.9709,0.84275,1.442,68.92,-0.2067,0.0314,0.2381,1354.0346,0.123676,-475.034323,-475.025512,-475.024568,-475.068655,30.445,-1581.921323586,-1590.612323236,-1599.502243239,-1473.446352792 -gdb_31990,COc1[nH]c(cn1)CO,6.27738,0.83644,0.74821,3.3798,72.8,-0.1929,0.0454,0.2383,1481.9035,0.136092,-455.166588,-455.157291,-455.156347,-455.201531,32.367,-1652.6478629761,-1661.9224459961,-1671.405362004,-1537.818736048 -gdb_31991,COc1ncc(o1)CO,4.7646,0.92336,0.81246,1.6092,68.79,-0.2226,0.0133,0.2359,1390.3979,0.124286,-475.042617,-475.033853,-475.032909,-475.07682,30.596,-1587.1258832321,-1595.8463758051,-1604.736295808,-1478.5699637771 -gdb_31992,c1c(oc(n1)CN)CO,3.2603,1.01657,0.83814,2.366,71.72,-0.2377,-0.003,0.2348,1374.6039,0.136859,-455.160851,-455.151795,-455.150851,-455.195808,31.823,-1649.047843843,-1658.473656532,-1667.95657254,-1534.227502041 -gdb_31993,c1cc([nH]c1CO)CO,2.85815,1.07331,0.81587,1.4287,78.2,-0.1903,0.0358,0.2261,1391.8623,0.148034,-439.108778,-439.099523,-439.098579,-439.143708,33.442,-1764.9757390301,-1775.165857681,-1785.241769694,-1643.761080518 -gdb_31994,c1cc(oc1CO)CO,5.75531,0.80157,0.72053,0.1453,73.02,-0.216,0.0091,0.2251,1516.2699,0.135625,-458.978312,-458.969342,-458.968398,-459.012954,32.074,-1695.3780883311,-1704.858494303,-1714.341410311,-1580.72027136 -gdb_31995,c1c([nH]c(n1)CO)CO,4.39488,0.89771,0.75864,4.0816,72.72,-0.2043,0.0326,0.2369,1448.6089,0.136371,-455.166704,-455.157435,-455.156491,-455.202102,32.4,-1652.72065402,-1662.0128072921,-1671.4957233001,-1538.177043687 -gdb_31996,c1c(oc(n1)CO)CO,6.13732,0.82163,0.73651,2.3213,68.15,-0.2419,-0.0057,0.2362,1470.1564,0.123927,-475.041692,-475.032717,-475.031773,-475.076652,31.017,-1586.5454374071,-1595.1335255811,-1604.023445584,-1478.464542265 -gdb_31997,CCc1ccc2n1CC2,2.8287,1.40643,1.01416,1.9609,88.29,-0.1875,0.0541,0.2416,1224.5964,0.172535,-366.024372,-366.015797,-366.014853,-366.058615,31.849,-1985.0192999881,-1997.4144852651,-2008.676389288,-1850.514628365 -gdb_31998,CNc1ccc2n1CC2,3.66215,1.26078,0.96137,1.938,85.69,-0.1642,0.0532,0.2174,1240.4036,0.161484,-382.060837,-382.052509,-382.051565,-382.094033,31.341,-1859.297244329,-1870.958244076,-1881.627152094,-1730.5129447501 -gdb_31999,COc1ccc2n1CC2,3.68715,1.2954,0.97932,1.0592,81.46,-0.1748,0.0598,0.2346,1204.4424,0.149013,-401.936405,-401.928246,-401.927302,-401.969613,30.234,-1793.485982936,-1804.36447896,-1814.440390973,-1671.4467775981 -gdb_32000,COc1cnc2n1CC2,3.85318,1.28929,0.98634,2.9622,76.66,-0.1928,0.0473,0.2401,1182.323,0.137649,-417.993898,-417.985904,-417.98496,-418.027102,29.025,-1680.959186529,-1691.0520412851,-1700.534957293,-1565.2948451221 -gdb_32001,COc1ncc2n1CC2,3.91843,1.29657,0.99258,2.5514,76.97,-0.1922,0.059,0.2512,1177.3723,0.13793,-418.001781,-417.993771,-417.992827,-418.035004,28.92,-1685.905839976,-1695.988654588,-1705.471570596,-1570.25342124 -gdb_32002,c1cc(n2c1CC2)CO,3.09398,1.30379,0.99036,3.1424,81.34,-0.2001,0.035,0.2351,1199.9231,0.14915,-401.943782,-401.935385,-401.934441,-401.977831,30.595,-1798.1151168291,-1808.844265711,-1818.920177724,-1676.60364656 -gdb_32003,c1c(n2c(n1)CC2)CO,2.95396,1.42178,1.02538,2.3458,76.23,-0.2181,0.0255,0.2435,1145.4277,0.138177,-418.004342,-417.996373,-417.995429,-418.037685,29.098,-1687.512890525,-1697.6214330061,-1707.104349014,-1571.9357728691 -gdb_32004,c1c2n(c(n1)CO)CC2,2.91982,1.44771,1.03395,3.1213,76.51,-0.2143,0.0259,0.2402,1139.3504,0.138275,-418.004414,-417.996452,-417.995508,-418.038036,29.072,-1687.558071173,-1697.671006217,-1707.153922225,-1572.156028528 -gdb_32005,CCC1=CC=CC(=N)O1,2.78866,1.33016,0.9551,3.5549,85.75,-0.2073,-0.0416,0.1658,1246.2545,0.148541,-401.996121,-401.987776,-401.986832,-402.029502,31.44,-1830.9583103801,-1841.7200897301,-1851.796001743,-1709.0276640991 -gdb_32006,CCc1cccc(=O)[nH]1,2.83884,1.25689,0.92776,4.5313,83.79,-0.2099,-0.0334,0.1765,1271.2392,0.1497,-402.034257,-402.026049,-402.025105,-402.067455,31.123,-1854.8889936041,-1865.7367416871,-1875.8126537,-1732.8435131761 -gdb_32007,CCc1cccc(=O)o1,2.80971,1.32934,0.95628,4.4496,80.29,-0.2296,-0.0533,0.1763,1227.0086,0.136389,-421.900895,-421.89271,-421.891766,-421.934216,30.423,-1783.4740768411,-1793.4477048871,-1802.9306208951,-1668.2433441531 -gdb_32008,CCC1=CC=NC(=N)O1,2.94305,1.33139,0.9714,4.4218,80.93,-0.2272,-0.0618,0.1655,1214.2561,0.136869,-418.047683,-418.039404,-418.03846,-418.08145,30.301,-1714.7097580941,-1724.6237727851,-1734.106688793,-1599.3987042541 -gdb_32009,CCc1ccnc(=O)[nH]1,2.9967,1.25214,0.94211,6.529,78.82,-0.2322,-0.0522,0.18,1240.095,0.137937,-418.08563,-418.077506,-418.076562,-418.11902,30.045,-1738.521842117,-1748.5331207031,-1758.0160367111,-1622.974217384 -gdb_32010,CCc1ccnc(=O)o1,2.95839,1.32296,0.96882,5.9222,75.49,-0.2553,-0.0725,0.1829,1198.0387,0.124408,-437.951822,-437.943658,-437.942714,-437.985498,29.505,-1666.8270563401,-1675.9246818221,-1684.8146018251,-1558.1964633141 -gdb_32011,CCC1=CN=CC(=N)O1,2.8588,1.34063,0.96747,1.9002,82.1,-0.225,-0.0664,0.1586,1218.4548,0.1367,-418.035877,-418.027633,-418.026689,-418.069311,30.44,-1707.3013868401,-1717.237364346,-1726.720280354,-1591.7813725031 -gdb_32012,CCc1cncc(=O)[nH]1,2.90965,1.26337,0.93703,4.6848,80.23,-0.2248,-0.0554,0.1693,1244.1396,0.137803,-418.07592,-418.067823,-418.066879,-418.109069,30.19,-1732.4287297271,-1742.456951056,-1751.939867064,-1616.729875325 -gdb_32013,CCc1cncc(=O)o1,2.88037,1.33263,0.96584,3.5722,76.71,-0.2464,-0.0777,0.1687,1200.9124,0.124448,-437.940858,-437.932778,-437.931834,-437.974152,29.502,-1659.9470476641,-1669.0973839021,-1677.987303905,-1551.0767462001 -gdb_32014,CCC1=NC=CC(=N)O1,2.87369,1.34945,0.97684,2.1052,80.21,-0.2322,-0.0512,0.181,1210.9169,0.136939,-418.056106,-418.047861,-418.046917,-418.089698,30.388,-1719.9952664011,-1729.9306163981,-1739.413532406,-1604.5743984861 -gdb_32015,CCc1[nH]c(=O)ccn1,3.72502,1.1431,0.88418,3.0129,78.39,-0.2387,-0.0424,0.1963,1284.2861,0.137907,-418.092697,-418.084549,-418.083604,-418.12614,30.091,-1742.95644822,-1752.9526665901,-1762.434955089,-1627.4420814641 -gdb_32016,CCc1nccc(=O)o1,3.70909,1.17793,0.90389,2.7862,74.84,-0.2587,-0.0631,0.1956,1250.6741,0.124487,-437.960437,-437.952316,-437.951372,-437.993748,29.534,-1672.2330463751,-1681.3576547441,-1690.247574747,-1563.373412564 -gdb_32017,CCC1=NC=NC(=N)N1,3.90538,1.15266,0.89981,3.4306,78.96,-0.2303,-0.052,0.1783,1271.7115,0.138469,-414.246597,-414.238335,-414.237391,-414.280568,30.08,-1678.654973481,-1688.579028316,-1698.061944324,-1563.111741311 -gdb_32018,CCC1=NC=NC(=N)O1,3.88725,1.18793,0.92012,2.7616,75.16,-0.2554,-0.071,0.1844,1237.6315,0.125079,-434.111403,-434.103208,-434.102263,-434.145099,29.353,-1606.09046023,-1615.168005424,-1624.057297918,-1497.112227218 -gdb_32019,CCc1[nH]c(=O)ncn1,3.9306,1.14794,0.89826,5.2577,73.22,-0.263,-0.0614,0.2016,1252.0213,0.126131,-434.14728,-434.1392,-434.138255,-434.181021,29.052,-1628.6036006231,-1637.7533093521,-1646.642601846,-1519.653605516 -gdb_32020,CCc1ncnc(=O)o1,3.91685,1.1807,0.91741,4.4046,69.76,-0.2859,-0.0826,0.2033,1219.893,0.112592,-454.014243,-454.006154,-454.005209,-454.047863,28.587,-1557.3926242851,-1565.648132689,-1573.944429178,-1455.104264722 -gdb_32021,CNC1=CC=CC(=N)O1,2.78848,1.43681,0.95595,5.069,85.59,-0.1812,-0.0206,0.1606,1200.2546,0.136882,-418.043925,-418.035401,-418.034457,-418.077409,31.586,-1712.3515792721,-1722.111854258,-1731.594770266,-1596.862940385 -gdb_32022,CNc1cccc(=O)o1,2.81097,1.43008,0.95428,5.5425,80.37,-0.1963,-0.0302,0.1661,1184.1418,0.124661,-437.951957,-437.943527,-437.942583,-437.985462,30.7,-1666.9117700551,-1675.8424781431,-1684.732398146,-1558.17387299 -gdb_32023,CNC1=CC=NC(=N)O1,2.95519,1.43065,0.97025,5.8649,80.64,-0.2018,-0.0333,0.1685,1170.4426,0.125453,-434.102329,-434.093864,-434.09292,-434.136281,30.354,-1600.396443564,-1609.304561328,-1618.194481331,-1491.578852856 -gdb_32024,CNc1ccnc(=O)[nH]1,2.98109,1.351,0.93519,8.4733,77.54,-0.2093,-0.0242,0.1851,1197.8804,0.126037,-434.135724,-434.127221,-434.126277,-434.170419,30.439,-1621.352106619,-1630.2363790411,-1639.126299044,-1513.000755098 -gdb_32025,CNc1ccnc(=O)o1,2.9756,1.40664,0.96105,7.5087,75.16,-0.2232,-0.0435,0.1796,1160.7198,0.112811,-454.009089,-454.000647,-453.999703,-454.04313,29.821,-1554.1584428991,-1562.1924406261,-1570.489364624,-1452.134264625 -gdb_32026,CNC1=CN=CC(=N)O1,2.86262,1.44602,0.96806,3.6293,83,-0.1936,-0.0452,0.1484,1173.0894,0.125087,-434.084551,-434.076139,-434.075195,-434.118117,30.51,-1589.240588562,-1598.1819643031,-1607.071884306,-1480.18077938 -gdb_32027,CNc1cncc(=O)[nH]1,2.89617,1.36076,0.93301,6.6092,79.74,-0.1982,-0.0356,0.1626,1200.9968,0.126092,-434.120653,-434.112457,-434.111513,-434.153664,30.346,-1611.89491848,-1620.9718361651,-1629.861756168,-1502.486841803 -gdb_32028,CNc1cncc(=O)o1,2.88395,1.43331,0.96386,5.5828,77.66,-0.2082,-0.0554,0.1527,1157.8958,0.112675,-453.991531,-453.983213,-453.982269,-454.02508,29.732,-1543.140639877,-1551.25244872,-1559.549372718,-1440.807727175 -gdb_32029,CNC1=NC=CC(=N)O1,3.72291,1.22658,0.92821,4.0085,79.81,-0.2088,-0.0277,0.1811,1220.7437,0.125611,-434.113775,-434.105324,-434.10438,-434.14762,30.35,-1607.578911578,-1616.495814468,-1625.385734471,-1498.694177407 -gdb_32030,CNc1[nH]c(=O)ccn1,3.81328,1.18031,0.90699,4.6238,77.21,-0.217,-0.0222,0.1948,1235.0611,0.126624,-434.145569,-434.137289,-434.136345,-434.17871,30.192,-1627.5299327241,-1636.5541396531,-1645.444059656,-1518.203432217 -gdb_32031,CNc1nccc(=O)o1,3.78015,1.21853,0.92697,4.1181,74.33,-0.2268,-0.0401,0.1866,1202.3941,0.113502,-454.019619,-454.01134,-454.010396,-454.053586,29.284,-1560.766112669,-1568.9023943631,-1577.199318361,-1458.695498729 -gdb_32032,CNC1=NC=NC(=N)O1,3.95523,1.22906,0.94328,4.5264,74.85,-0.2341,-0.0416,0.1925,1190.197,0.114559,-450.173857,-450.165687,-450.164743,-450.20771,28.746,-1496.676735972,-1504.880788638,-1513.177712636,-1394.17439584 -gdb_32033,CNc1[nH]c(=O)ncn1,4.02555,1.17965,0.91761,7.1285,72.47,-0.2446,-0.0334,0.2112,1207.5453,0.114992,-450.204167,-450.195913,-450.194968,-450.238658,28.967,-1515.696533762,-1523.847875672,-1532.144172161,-1413.594544372 -gdb_32034,CNc1ncnc(=O)o1,3.99445,1.21694,0.9383,6.2617,69.38,-0.2583,-0.0536,0.2047,1174.5814,0.102078,-470.078217,-470.070172,-470.069227,-470.111783,28.032,-1448.932713707,-1456.326652254,-1464.029952738,-1352.987842625 -gdb_32035,COC1=CC=CC(=N)O1,2.81967,1.47669,0.97513,3.0907,79.85,-0.1959,-0.031,0.1649,1161.777,0.124628,-437.916695,-437.908597,-437.907652,-437.949726,29.981,-1644.7845476971,-1653.9235887731,-1662.812881267,-1535.749211366 -gdb_32036,COc1cccc(=O)[nH]1,2.85945,1.38881,0.94044,4.2365,77.58,-0.2004,-0.0227,0.1778,1190.261,0.12576,-437.950021,-437.942142,-437.941198,-437.982685,29.656,-1665.6969126311,-1674.9733781781,-1683.863298181,-1556.431280497 -gdb_32037,COc1cccc(=O)o1,2.84334,1.46972,0.97487,3.3883,74.64,-0.2144,-0.0428,0.1716,1144.7869,0.112518,-457.824272,-457.816351,-457.815407,-457.857067,29.009,-1599.0592218851,-1607.42077931,-1615.717703308,-1496.613357563 -gdb_32038,COC1=CC=NC(=N)O1,2.98491,1.47393,0.99291,3.5796,75.06,-0.2178,-0.0476,0.1703,1130.0581,0.113198,-453.973177,-453.965233,-453.964289,-454.006218,28.731,-1531.6233396911,-1539.9698369001,-1548.2667608981,-1428.9716524171 -gdb_32039,COc1ccnc(=O)[nH]1,3.02359,1.38168,0.95415,6.5074,72.61,-0.2248,-0.0387,0.1861,1159.8147,0.114091,-454.004159,-453.996412,-453.995468,-454.036765,28.551,-1551.0648235291,-1559.534940011,-1567.831864009,-1448.14016984 -gdb_32040,COc1ccnc(=O)o1,3.01084,1.4408,0.98053,5.1627,69.96,-0.2417,-0.059,0.1827,1123.1333,0.100399,-473.879689,-473.871687,-473.870743,-473.912706,28.426,-1485.2297167941,-1492.651265737,-1500.35519373,-1389.300533437 -gdb_32041,COC1=CN=CC(=N)N1,2.9087,1.40235,0.95197,3.557,80.29,-0.1928,-0.0379,0.1549,1181.9782,0.125944,-434.086651,-434.078667,-434.077723,-434.119504,29.845,-1590.5583574621,-1599.7683070551,-1608.658227058,-1481.0511343631 -gdb_32042,COC1=CN=CC(=N)O1,2.89389,1.47795,0.98443,4.048,76.57,-0.2112,-0.0551,0.156,1136.45,0.112662,-453.957465,-453.949453,-453.948509,-453.990593,29.023,-1521.7639182831,-1530.06774488,-1538.364668878,-1419.1668242921 -gdb_32043,COc1cncc(=O)[nH]1,2.93364,1.39269,0.95014,5.1509,74.49,-0.2137,-0.0468,0.1669,1163.9774,0.113767,-453.990133,-453.982357,-453.981412,-454.022804,28.722,-1542.2633822951,-1550.7153010161,-1559.011597505,-1439.379516691 -gdb_32044,COc1cncc(=O)o1,2.9144,1.47435,0.98517,3.4978,71.71,-0.2282,-0.0689,0.1593,1118.7021,0.100502,-473.862391,-473.85458,-473.853636,-473.895196,28.065,-1474.3750661121,-1481.916469274,-1489.620397267,-1378.312850847 -gdb_32045,COC1=NC=CC(=N)N1,3.79102,1.2268,0.93231,2.272,77.6,-0.2096,-0.0236,0.186,1211.6543,0.126991,-434.118491,-434.110608,-434.109664,-434.151097,29.324,-1610.538244022,-1619.811572024,-1628.701492027,-1500.8760262 -gdb_32046,COC1=NC=CC(=N)O1,3.77988,1.26494,0.95347,3.0687,74.13,-0.2269,-0.0403,0.1866,1176.7739,0.113689,-453.984261,-453.976451,-453.975506,-454.016892,28.536,-1538.5786494471,-1547.0092328621,-1555.305529351,-1435.6696834831 -gdb_32047,COc1[nH]c(=O)ccn1,3.83314,1.21812,0.92979,3.8132,71.83,-0.2343,-0.0325,0.2018,1192.27,0.114712,-454.022071,-454.014357,-454.013413,-454.054579,28.291,-1562.304764737,-1570.7955890161,-1579.092513014,-1459.3186151661 -gdb_32048,COc1nccc(=O)o1,3.84173,1.2564,0.95247,4.127,68.65,-0.2499,-0.0542,0.1957,1158.3878,0.101458,-473.888318,-473.880645,-473.879701,-473.920868,27.595,-1490.6444919551,-1498.272491359,-1505.976419352,-1394.422261895 -gdb_32049,COC1=NC=NC(=N)N1,4.03047,1.2285,0.94715,4.0242,72.57,-0.2299,-0.0389,0.1911,1179.3505,0.115385,-450.177628,-450.169836,-450.168891,-450.210356,28.215,-1499.043072411,-1507.484323479,-1515.780619968,-1395.834784654 -gdb_32050,COC1=NC=NC(=N)O1,4.02973,1.26967,0.97141,4.021,69.02,-0.2522,-0.0582,0.194,1144.2903,0.102205,-470.041017,-470.033309,-470.032365,-470.073848,27.32,-1425.589378907,-1433.194787987,-1440.8987159801,-1329.18328871 -gdb_32051,COc1[nH]c(=O)ncn1,4.05783,1.22285,0.94529,5.8341,66.84,-0.2636,-0.0485,0.2151,1160.1392,0.103031,-470.078368,-470.070742,-470.069798,-470.110994,27.211,-1449.027467566,-1456.6843323841,-1464.388260377,-1352.492738024 -gdb_32052,COc1ncnc(=O)o1,4.06734,1.25741,0.96635,5.4999,63.69,-0.2836,-0.071,0.2126,1128.711,0.089638,-489.944718,-489.937077,-489.936133,-489.977496,26.661,-1377.4318282111,-1384.19072765,-1391.301659638,-1287.73004417 -gdb_32053,OCC1=CC=CC(=N)O1,3.52288,1.16317,0.88339,2.7184,78.1,-0.2122,-0.0459,0.1663,1251.3761,0.125156,-437.914708,-437.906709,-437.905764,-437.947542,30.068,-1643.5376873141,-1652.738851781,-1661.628144275,-1534.3787317101 -gdb_32054,c1cc([nH]c(=O)c1)CO,3.607,1.13006,0.86514,4.8228,76.45,-0.2099,-0.0333,0.1766,1263.8641,0.12575,-437.951428,-437.94325,-437.942306,-437.985092,30.039,-1666.5798177941,-1675.6686581501,-1684.558578153,-1557.9416946601 -gdb_32055,c1cc(oc(=O)c1)CO,3.56793,1.15806,0.8832,3.8584,72.51,-0.2342,-0.0576,0.1766,1232.0299,0.112962,-457.819382,-457.811537,-457.810592,-457.852126,29.093,-1595.9907028751,-1604.3999509841,-1612.696247473,-1493.5128355941 -gdb_32056,OCC1=CC=NC(=N)O1,3.74839,1.16474,0.89737,3.77,73.21,-0.2319,-0.0658,0.1661,1220.0503,0.113374,-453.965797,-453.957852,-453.956908,-453.998967,29.002,-1526.9923232711,-1535.338192971,-1543.635116969,-1424.4215846581 -gdb_32057,c1cnc(=O)[nH]c1CO,3.81209,1.13287,0.87814,7.0312,71.58,-0.2323,-0.0524,0.1799,1231.7918,0.113953,-454.002541,-453.994478,-453.993534,-454.036145,28.975,-1550.0495139671,-1558.3213376051,-1566.6182616031,-1447.75111426 -gdb_32058,c1cnc(=O)oc1CO,3.77351,1.15688,0.89415,5.1656,67.76,-0.2598,-0.0766,0.1832,1202.9519,0.100907,-473.869796,-473.861975,-473.861031,-473.902809,28.221,-1479.0217702571,-1486.5568983291,-1494.260826322,-1383.090076864 -gdb_32059,OCC1=CN=CC(=N)N1,3.63231,1.14182,0.87872,1.9799,78.59,-0.2062,-0.0524,0.1538,1254.9958,0.126482,-434.090666,-434.08269,-434.081746,-434.123512,29.953,-1593.077806097,-1602.2927757621,-1611.182695765,-1483.5661904351 -gdb_32060,OCC1=CN=CC(=N)O1,2.88289,1.36521,0.9649,1.3983,74.11,-0.2354,-0.0757,0.1597,1163.0375,0.113433,-453.95363,-453.945731,-453.944787,-453.986693,28.981,-1519.357421268,-1527.732156382,-1536.02908038,-1416.719539192 -gdb_32061,c1c([nH]c(=O)cn1)CO,3.69914,1.14378,0.87845,5.4651,72.91,-0.2249,-0.0555,0.1694,1232.4168,0.113785,-453.992023,-453.98393,-453.982986,-454.025904,29.133,-1543.4493743051,-1551.702372673,-1559.999296671,-1441.324794591 -gdb_32062,c1c(oc(=O)cn1)CO,3.64949,1.17239,0.89628,2.7821,68.88,-0.2514,-0.0822,0.1692,1201.2262,0.101006,-473.858177,-473.850432,-473.849488,-473.890929,28.172,-1471.7307431861,-1479.3135619421,-1487.0174899351,-1375.6352699441 -gdb_32063,OCC1=NC=CC(=N)N1,3.78588,1.1646,0.8956,1.2571,76.81,-0.2243,-0.0459,0.1784,1233.812,0.126837,-434.11149,-434.103637,-434.102692,-434.144341,29.454,-1606.145053513,-1615.4372067851,-1624.326499279,-1496.636575396 -gdb_32064,OCC1=NC=CC(=N)O1,3.75028,1.19578,0.9118,0.5078,73.07,-0.2452,-0.0624,0.1828,1202.4833,0.113329,-453.977537,-453.96965,-453.968705,-454.010402,28.971,-1534.359278931,-1542.741544153,-1551.037840642,-1431.5971500731 -gdb_32065,c1cnc([nH]c1=O)CO,3.82747,1.15626,0.89294,0.6467,71.12,-0.2523,-0.0546,0.1977,1214.5441,0.114533,-454.014497,-454.0068,-454.005855,-454.047271,28.443,-1557.5520115711,-1566.053503503,-1574.349799992,-1454.7327793941 -gdb_32066,c1cnc(oc1=O)CO,3.80135,1.18978,0.91128,2.2767,67.62,-0.2711,-0.0756,0.1956,1183.4064,0.101066,-473.880668,-473.872897,-473.871952,-473.913534,28.052,-1485.8440481051,-1493.4105516271,-1501.1138521111,-1389.8201108891 -gdb_32067,OCC1=NC=NC(=N)N1,4.01191,1.1667,0.90897,1.0248,71.76,-0.244,-0.0641,0.1799,1202.1137,0.115048,-450.167799,-450.159993,-450.159049,-450.200923,28.451,-1492.87528645,-1501.307752392,-1509.60467639,-1389.915492257 -gdb_32068,OCC1=NC=NC(=N)O1,3.98332,1.20082,0.92797,1.523,68.04,-0.269,-0.0832,0.1858,1170.3989,0.101572,-470.030915,-470.023056,-470.022112,-470.064186,27.904,-1419.250282989,-1426.76093821,-1434.464866203,-1323.120296752 -gdb_32069,c1nc([nH]c(=O)n1)CO,4.03954,1.1608,0.90678,2.8366,66.13,-0.2777,-0.0739,0.2038,1183.1731,0.102635,-470.067771,-470.060107,-470.059163,-470.100822,27.491,-1442.377754693,-1450.010774169,-1457.714702162,-1346.109716476 -gdb_32070,c1nc(oc(=O)n1)CO,4.01552,1.19155,0.92414,2.386,62.77,-0.2932,-0.0954,0.1977,1153.8211,0.088995,-489.933284,-489.925482,-489.924538,-489.966618,27.215,-1370.2568903051,-1376.914760795,-1384.025692783,-1280.904001268 -gdb_32071,Cc1cccc(c1)CO,2.68638,1.22922,0.86655,1.3457,86.58,-0.2358,-0.0018,0.234,1338.8963,0.160286,-385.961033,-385.952158,-385.951214,-385.995819,32.69,-1957.544445932,-1968.8628257651,-1979.531733783,-1830.118075829 -gdb_32072,Cc1cc(ccn1)CO,2.84213,1.22457,0.87399,1.4878,82.04,-0.248,-0.0216,0.2264,1308.811,0.148643,-402.011831,-402.003142,-402.002198,-402.046131,31.651,-1840.81647677,-1851.3623930241,-1861.438305037,-1719.4625112601 -gdb_32073,Cc1cc(cnc1)CO,2.7679,1.2293,0.87683,1.4542,82.08,-0.2482,-0.024,0.2242,1310.8427,0.148803,-402.008809,-402.000091,-401.999147,-402.043331,31.576,-1838.9201445721,-1849.4478630651,-1859.523775078,-1717.7054860601 -gdb_32074,Cc1ccnc(c1)CO,2.75805,1.2754,0.88166,1.0971,82.34,-0.2438,-0.014,0.2298,1299.7297,0.148287,-402.011847,-402.002956,-402.002012,-402.046648,31.904,-1840.8265169141,-1851.24567635,-1861.321588363,-1719.7869334131 -gdb_32075,Cc1cc(ncn1)CO,2.9446,1.26282,0.89358,2.4789,77.69,-0.2446,-0.03,0.2146,1268.5863,0.136522,-418.066455,-418.057695,-418.056751,-418.101022,30.959,-1726.4893570421,-1736.1015399041,-1745.5844559121,-1611.6803104021 -gdb_32076,Cc1cccc(n1)CO,3.47724,1.13367,0.8641,0.3357,82.57,-0.2393,-0.0162,0.2231,1324.5745,0.148132,-402.013428,-402.004533,-402.003589,-402.04815,32.011,-1841.818608643,-1852.235258043,-1862.311170056,-1720.729451931 -gdb_32077,Cc1nccc(n1)CO,3.71226,1.13062,0.87607,2.2897,77.78,-0.2408,-0.03,0.2107,1292.8585,0.136374,-418.066878,-418.058105,-418.057161,-418.101569,31.028,-1726.754793349,-1736.3588185941,-1745.841734602,-1612.023557825 -gdb_32078,Cc1cncc(n1)CO,3.58055,1.14473,0.87685,2.0971,78.69,-0.2377,-0.0418,0.1959,1293.7379,0.136278,-418.057469,-418.04869,-418.047746,-418.092037,31.078,-1720.8505611681,-1730.4508213591,-1739.933737367,-1606.042142037 -gdb_32079,Cc1ccnc(n1)CO,3.69942,1.15612,0.89052,4.1691,78.05,-0.2516,-0.0455,0.2062,1276.5257,0.136634,-418.070868,-418.06231,-418.061366,-418.105398,30.619,-1729.2585542591,-1738.9974939391,-1748.480409947,-1614.426289786 -gdb_32080,Cc1ncnc(n1)CO,3.94549,1.15429,0.90297,2.1705,73.2,-0.2657,-0.0534,0.2123,1245.7645,0.124824,-434.126277,-434.117791,-434.116847,-434.160666,29.736,-1615.4240290961,-1624.318969171,-1633.208889174,-1506.880659821 -gdb_32081,CCc1cccc(c1)C,2.88055,1.13958,0.87904,0.2932,94.22,-0.2305,0.0064,0.2369,1403.8861,0.183522,-350.040171,-350.030964,-350.03002,-350.075407,34.103,-2143.537486023,-2156.4252658651,-2168.280165893,-2003.27855687 -gdb_32082,CCc1cccc(n1)C,2.71079,1.26922,0.92527,1.3444,90.03,-0.2414,-0.0175,0.2239,1328.2618,0.17182,-366.093711,-366.084651,-366.083706,-366.128796,33.14,-2028.530146539,-2040.6209899511,-2051.882266465,-1894.5538374941 -gdb_32083,CCc1cccc(c1)N,2.93757,1.14919,0.88616,1.497,91.62,-0.1968,0.0101,0.2069,1363.7091,0.17291,-366.090998,-366.082214,-366.08127,-366.124844,33.97,-2026.8277146221,-2039.0917505181,-2050.353654541,-1892.0739219261 -gdb_32084,CCc1cccc(c1)O,2.9514,1.1494,0.88645,1.4797,86.55,-0.2154,0.0029,0.2184,1339.4851,0.1606,-385.96941,-385.960933,-385.959988,-386.002945,32.622,-1962.801088825,-1974.3692172401,-1985.037497749,-1834.5897049631 -gdb_32085,CCc1cccc(n1)O,2.80065,1.28264,0.93564,1.0421,82.65,-0.228,-0.018,0.21,1264.8048,0.149533,-402.033884,-402.025732,-402.024787,-402.067137,31.087,-1854.6549327471,-1865.5378213341,-1875.613105838,-1732.6439653141 -gdb_32086,CCc1ccnc(c1)C,3.06349,1.13325,0.89155,2.1998,89.74,-0.2443,-0.0157,0.2286,1371.8789,0.17194,-366.091655,-366.082607,-366.081662,-366.126694,33.033,-2027.239988035,-2039.3383615551,-2050.599638069,-1893.2348135761 -gdb_32087,CCc1ccnc(n1)C,2.87165,1.26174,0.93776,1.734,85.18,-0.24,-0.031,0.209,1297.2736,0.160026,-382.147338,-382.138342,-382.137398,-382.182795,32.172,-1913.577400338,-1924.8192240731,-1935.488132091,-1786.2118986081 -gdb_32088,CCc1ccnc(n1)N,2.96202,1.27264,0.94882,0.8048,82.77,-0.2223,-0.0233,0.1989,1255.9411,0.149961,-398.210557,-398.202092,-398.201148,-398.2442,31.845,-1804.643720465,-1815.3295712261,-1825.405483239,-1682.517291376 -gdb_32089,CCc1ccnc(c1)O,3.23017,1.13341,0.90006,1.5187,82.24,-0.2303,-0.0162,0.2141,1308.9089,0.149536,-402.031833,-402.023617,-402.022673,-402.065599,31.041,-1853.367911788,-1864.2106397991,-1874.286551812,-1731.6788564721 -gdb_32090,CCc1ccnc(n1)O,3.00041,1.27091,0.95029,2.1773,77.75,-0.251,-0.0362,0.2147,1235.017,0.138068,-418.088125,-418.080113,-418.079169,-418.121501,29.87,-1740.087477072,-1750.1690366661,-1759.651952674,-1624.5310672131 -gdb_32091,CCc1cc(cnc1)C,2.94533,1.15094,0.89087,2.4696,89.75,-0.2429,-0.0182,0.2247,1372.9404,0.172061,-366.088499,-366.079443,-366.078499,-366.123498,32.988,-2025.259569631,-2037.3529230791,-2048.614827102,-1891.229294812 -gdb_32092,CCc1cncc(n1)C,2.77819,1.27446,0.93352,0.8386,86.07,-0.2384,-0.0431,0.1954,1301.935,0.16,-382.138854,-382.129921,-382.128977,-382.173737,32.19,-1908.253613982,-1919.5349707841,-1930.203878802,-1780.5279220861 -gdb_32093,CCc1cc(cnc1)N,2.99462,1.16315,0.89826,3.1066,87.47,-0.2089,-0.0111,0.1977,1332.4562,0.161431,-382.138693,-382.130072,-382.129128,-382.172257,32.844,-1908.152585033,-1919.629724643,-1930.298632661,-1779.599208766 -gdb_32094,CCc1cncc(n1)N,2.84582,1.28834,0.94274,1.9991,84.04,-0.2189,-0.0323,0.1866,1261.6823,0.149584,-398.196251,-398.187789,-398.186845,-398.22976,31.954,-1795.6665767111,-1806.3543099991,-1816.430222012,-1673.456061416 -gdb_32095,CCc1cc(cnc1)O,3.01334,1.16189,0.89806,3.5495,82.49,-0.2283,-0.0188,0.2094,1309.1889,0.149032,-402.015745,-402.007402,-402.006458,-402.049166,31.524,-1843.272546996,-1854.0355813641,-1864.111493377,-1721.3670010751 -gdb_32096,CCc1cncc(n1)O,2.87121,1.28708,0.94445,1.9322,78.99,-0.2408,-0.0429,0.1979,1238.7993,0.137602,-418.077091,-418.069035,-418.068091,-418.110328,30.166,-1733.1635427661,-1743.2174919641,-1752.700407972,-1617.519909156 -gdb_32097,CCc1cc(ccn1)C,3.21378,1.12038,0.88961,2.1545,90.01,-0.2448,-0.0154,0.2294,1375.6967,0.171988,-366.092037,-366.082983,-366.082039,-366.127195,33.02,-2027.479696473,-2039.5743049391,-2050.836208962,-1893.549195585 -gdb_32098,CCc1nccc(n1)C,3.0063,1.22661,0.94249,1.802,85.25,-0.2404,-0.0311,0.2092,1302.7024,0.160052,-382.147254,-382.138258,-382.137314,-382.183047,32.155,-1913.524689582,-1924.7665133171,-1935.435421335,-1786.370030876 -gdb_32099,CCc1nccc(n1)N,3.01385,1.25727,0.9567,3.1032,82.76,-0.2314,-0.014,0.2173,1256.4265,0.149856,-398.208247,-398.199748,-398.198804,-398.242075,31.914,-1803.194174675,-1813.8586901301,-1823.934602143,-1681.183834751 -gdb_32100,CCc1cc(ccn1)O,3.31949,1.12739,0.89583,2.3991,82.37,-0.2452,-0.0042,0.241,1311.1166,0.149235,-402.022894,-402.014632,-402.013688,-402.056295,31.363,-1847.758608837,-1858.5724714341,-1868.648383447,-1725.840512736 -gdb_32101,CCc1nccc(n1)O,3.02083,1.26121,0.95843,0.9119,77.79,-0.2524,-0.0264,0.226,1232.6825,0.137975,-418.088866,-418.080825,-418.079881,-418.122381,29.95,-1740.5524612411,-1750.6158230741,-1760.098739082,-1625.0832751331 -gdb_32102,CCc1cc(ncn1)C,3.43228,1.11758,0.9027,2.3473,85.27,-0.244,-0.0311,0.2129,1343.2623,0.160275,-382.146786,-382.13786,-382.136916,-382.181665,32.07,-1913.23101537,-1924.516764735,-1935.185672753,-1785.502813438 -gdb_32103,CCc1ncnc(n1)C,3.12606,1.23716,0.96046,0.7386,80.17,-0.2591,-0.0403,0.2188,1267.036,0.148362,-398.203805,-398.194864,-398.19392,-398.239927,31.179,-1800.406779697,-1810.793936174,-1820.869848187,-1679.8359454191 -gdb_32104,CCc1cc(ncn1)N,3.53011,1.12993,0.91116,3.2808,82.81,-0.2331,-0.013,0.2201,1299.7491,0.150016,-398.207818,-398.19936,-398.198416,-398.241253,31.848,-1802.924973314,-1813.6152166381,-1823.691128651,-1680.668022353 -gdb_32105,CCc1ncnc(n1)N,3.39663,1.21654,0.96106,2.1506,77.75,-0.2493,-0.0277,0.2216,1234.112,0.138105,-414.271229,-414.262582,-414.261638,-414.305592,31.053,-1694.111775169,-1703.794239039,-1713.277155047,-1578.814526527 -gdb_32106,CCc1cc(ncn1)O,3.56507,1.12988,0.9134,1.0898,77.82,-0.256,-0.0251,0.231,1275.8656,0.138115,-418.088354,-418.080345,-418.079401,-418.12156,29.892,-1740.231176633,-1750.3146187541,-1759.797534762,-1624.568090244 -gdb_32107,CCc1ncnc(n1)O,3.38199,1.22269,0.9645,2.0563,72.68,-0.2711,-0.044,0.2272,1210.2543,0.126548,-434.146011,-434.138104,-434.13716,-434.179633,28.757,-1627.807291702,-1637.065559488,-1645.955479491,-1518.782623024 -gdb_32108,Cc1cccc(c1)NC,3.51891,1.09168,0.84387,1.6007,93.23,-0.1879,0.0153,0.2032,1400.8302,0.172213,-366.084163,-366.075042,-366.074098,-366.118573,34.071,-2022.538690607,-2034.59125597,-2045.853159993,-1888.138812987 -gdb_32109,CNc1cccc(c1)N,3.58492,1.10151,0.84991,1.4893,90.23,-0.1815,0.0214,0.203,1359.6052,0.161645,-382.134863,-382.126174,-382.12523,-382.167776,33.915,-1905.749225563,-1917.1836945611,-1927.852602579,-1776.787340937 -gdb_32110,CNc1cccc(c1)O,3.61379,1.10124,0.85044,0.9347,85.39,-0.1893,0.0157,0.205,1335.4778,0.149181,-402.013899,-402.005449,-402.004504,-402.046685,32.714,-1842.114165382,-1852.8100562871,-1862.885340791,-1719.8101512461 -gdb_32111,CNc1cccc(n1)O,3.55527,1.17594,0.88979,2.453,81.72,-0.1953,-0.0007,0.1946,1272.8996,0.13816,-418.085102,-418.076902,-418.075958,-418.117905,31.14,-1738.1905173651,-1748.1541052671,-1757.637021275,-1622.2745448491 -gdb_32112,Cc1nccc(n1)NC,3.69083,1.15802,0.89124,3.4923,84.4,-0.2195,-0.0095,0.21,1309.0426,0.148789,-398.202986,-398.193881,-398.192937,-398.238332,32.128,-1799.892849826,-1810.177094827,-1820.25300684,-1678.835068564 -gdb_32113,CNc1ccnc(c1)O,3.88901,1.10181,0.86404,3.2022,80.96,-0.2126,0.0032,0.2158,1300.8509,0.138204,-418.079842,-418.071586,-418.070641,-418.112704,31.184,-1734.889820025,-1744.8182674231,-1754.300555922,-1619.01087054 -gdb_32114,CNc1ccnc(n1)O,3.85057,1.16988,0.90238,3.2885,76.6,-0.2207,-0.0117,0.209,1242.8285,0.126905,-434.144617,-434.13653,-434.135586,-434.177705,29.8,-1626.932544156,-1636.077860322,-1644.967780325,-1517.572785672 -gdb_32115,Cc1cc(cnc1)NC,3.62737,1.10363,0.85706,3.4093,89.1,-0.2001,-0.0105,0.1897,1367.9417,0.160659,-382.131765,-382.122751,-382.121806,-382.166289,32.972,-1903.805202681,-1915.035731254,-1925.704011763,-1775.854235054 -gdb_32116,Cc1cncc(n1)NC,3.55605,1.17244,0.89248,2.3235,85.97,-0.208,-0.0295,0.1785,1309.3956,0.148685,-398.190011,-398.181071,-398.180126,-398.224207,32.168,-1791.750920551,-1802.138704537,-1812.213989041,-1669.971503939 -gdb_32117,CNc1cc(cnc1)N,3.70246,1.11315,0.86309,3.4921,86.43,-0.1911,-0.0008,0.1903,1326.9831,0.150085,-398.181988,-398.173434,-398.172489,-398.214858,32.806,-1786.716415844,-1797.346418304,-1807.421702808,-1664.104922298 -gdb_32118,CNc1cncc(n1)N,3.63342,1.1862,0.90089,2.6256,83.55,-0.1936,-0.0161,0.1776,1267.1727,0.138249,-414.247118,-414.238622,-414.237677,-414.280183,31.94,-1678.98190567,-1688.7591233991,-1698.241411898,-1562.870150346 -gdb_32119,CNc1cc(cnc1)O,3.73006,1.11312,0.86362,2.2129,81.53,-0.2,-0.0074,0.1926,1302.933,0.137648,-418.060396,-418.052096,-418.051151,-418.093132,31.547,-1722.687280011,-1732.588117013,-1742.070405512,-1606.729264392 -gdb_32120,CNc1cncc(n1)O,3.65843,1.18668,0.90186,3.6757,78.45,-0.2058,-0.0258,0.18,1243.1039,0.12617,-434.128136,-434.119985,-434.119041,-434.161073,30.267,-1616.590568327,-1625.695723917,-1634.58564392,-1507.136055984 -gdb_32121,Cc1ccnc(n1)NC,3.67227,1.18223,0.90467,0.5579,84.84,-0.2105,-0.0204,0.1901,1296.544,0.148797,-398.205407,-398.196245,-398.195301,-398.241091,32.091,-1801.412049115,-1811.660526103,-1821.736438116,-1680.566365895 -gdb_32122,CNc1nccc(n1)N,3.75634,1.19649,0.91354,2.0512,82.06,-0.2021,-0.0003,0.2018,1253.8333,0.138681,-414.26594,-414.257346,-414.256402,-414.299412,31.79,-1690.792880068,-1700.508601915,-1709.991517923,-1574.936520907 -gdb_32123,CNc1cc(ccn1)O,2.92449,1.28565,0.8993,3.0045,81.07,-0.2009,0.0055,0.2065,1255.3669,0.137816,-418.074481,-418.066177,-418.065233,-418.10743,31.384,-1731.525744276,-1741.424071242,-1750.90698725,-1615.701388074 -gdb_32124,CNc1nccc(n1)O,3.78344,1.19719,0.91493,1.6498,77.01,-0.2132,-0.0112,0.2021,1229.4082,0.126707,-434.147038,-434.138843,-434.137898,-434.180349,29.949,-1628.451743445,-1637.5292886391,-1646.418581133,-1519.231919468 -gdb_32125,Cc1cc(ncn1)NC,3.01601,1.26817,0.90282,3.7184,84.03,-0.2211,-0.0098,0.2113,1286.7775,0.149059,-398.202363,-398.193352,-398.192408,-398.236954,32.026,-1799.501911719,-1809.845142566,-1819.921054579,-1677.970361162 -gdb_32126,Cc1ncnc(n1)NC,3.92101,1.18087,0.91796,2.4312,79.55,-0.2371,-0.0245,0.2127,1264.7499,0.137538,-414.266136,-414.257203,-414.256258,-414.301114,30.887,-1690.915871832,-1700.418868128,-1709.901156627,-1576.004541225 -gdb_32127,CNc1cc(ncn1)N,3.11292,1.27722,0.91135,3.7043,81.09,-0.2138,0.0084,0.2222,1246.58,0.138681,-414.262469,-414.253844,-414.2529,-414.296403,31.789,-1688.614796329,-1698.311065397,-1707.793981405,-1573.048346326 -gdb_32128,CNc1ncnc(n1)N,4.0029,1.19481,0.92571,2.2964,77.18,-0.2274,-0.0068,0.2207,1223.6641,0.127406,-430.332122,-430.323579,-430.322634,-430.366249,30.534,-1583.718509362,-1592.577053915,-1601.466346409,-1474.650542563 -gdb_32129,CNc1cc(ncn1)O,3.14852,1.27785,0.91418,2.5057,76.33,-0.2229,-0.0022,0.2208,1223.1666,0.126832,-434.144111,-434.135967,-434.135023,-434.177334,29.896,-1626.615024602,-1635.724572755,-1644.614492758,-1517.339979833 -gdb_32130,CNc1ncnc(n1)O,4.07088,1.19067,0.92661,1.6344,72.3,-0.24,-0.0212,0.2188,1202.3958,0.115736,-450.208938,-450.200999,-450.200055,-450.242507,28.332,-1518.690379201,-1527.0393864461,-1535.336310444,-1416.009826513 -gdb_32131,Cc1cccc(c1)OC,3.54417,1.12051,0.86054,0.9075,88.05,-0.2122,0.0083,0.2205,1359.7534,0.160002,-385.958648,-385.949912,-385.948968,-385.992743,32.464,-1956.047836967,-1967.453440551,-1978.122348569,-1828.1878581451 -gdb_32132,Cc1cccc(n1)OC,2.70711,1.42077,0.94268,0.593,83.68,-0.2223,-0.0137,0.2086,1239.8556,0.148487,-402.021819,-402.013279,-402.012335,-402.055256,31.404,-1847.0840366621,-1857.7234517571,-1867.79936377,-1725.1885308851 -gdb_32133,COc1cccc(c1)N,3.61164,1.13114,0.86682,1.0092,85.26,-0.196,0.015,0.2109,1318.5729,0.149375,-402.009692,-402.001369,-402.000425,-402.042371,32.363,-1839.474235019,-1850.249819567,-1860.32573158,-1717.1030774201 -gdb_32134,COc1cccc(n1)N,2.78612,1.43123,0.95185,1.8176,81.22,-0.1983,0.0013,0.1996,1201.691,0.138025,-418.078881,-418.070743,-418.069798,-418.111426,31.169,-1734.2867838761,-1744.2892773361,-1753.771565835,-1618.208914038 -gdb_32135,COc1cccc(c1)O,3.64133,1.13109,0.86778,1.7706,80.31,-0.2119,0.0078,0.2198,1294.3003,0.13694,-421.887876,-421.879828,-421.878883,-421.920391,31.068,-1775.3045371701,-1785.3641339491,-1794.846422448,-1659.5680322281 -gdb_32136,COc1cccc(n1)O,2.81365,1.43052,0.95405,0.8261,76.26,-0.2144,-0.0082,0.2062,1178.6522,0.126004,-437.960614,-437.952852,-437.951908,-437.992945,29.455,-1672.3441154681,-1681.6939995681,-1690.583919571,-1562.8695228371 -gdb_32137,Cc1cc(ccn1)OC,3.77314,1.12083,0.8736,2.6518,83.52,-0.2412,-0.0033,0.2379,1325.961,0.148535,-402.011929,-402.003407,-402.002463,-402.045475,31.348,-1840.8779726521,-1851.528682909,-1861.604594922,-1719.0508653561 -gdb_32138,Cc1nccc(n1)OC,2.86417,1.41072,0.95644,1.5786,78.67,-0.2475,-0.0225,0.225,1208.676,0.136799,-418.07723,-418.068747,-418.067803,-418.110958,30.395,-1733.250766517,-1743.036769372,-1752.51968538,-1617.9152398261 -gdb_32139,COc1ccnc(n1)N,2.97399,1.41875,0.96675,1.7261,76.16,-0.2182,-0.0089,0.2093,1169.6825,0.126633,-434.140286,-434.132267,-434.131323,-434.172803,30.09,-1624.214802677,-1633.402789455,-1642.292709458,-1514.496736554 -gdb_32140,COc1ccnc(c1)O,3.90786,1.13401,0.8839,2.5444,75.87,-0.2314,-0.0081,0.2233,1257.9334,0.126049,-437.951742,-437.94401,-437.943066,-437.984066,29.402,-1666.7768556201,-1676.14556499,-1685.035484993,-1557.2978704261 -gdb_32141,COc1ccnc(n1)O,2.97875,1.42525,0.96989,3.0605,71.09,-0.2417,-0.0219,0.2198,1146.6887,0.114698,-454.016957,-454.009373,-454.008429,-454.049231,28.172,-1559.0956837111,-1567.6680841601,-1575.965008158,-1455.962697034 -gdb_32142,Cc1cc(cnc1)OC,3.64892,1.13326,0.8742,1.759,83.82,-0.2263,-0.0181,0.2082,1326.9896,0.148442,-402.005584,-401.996968,-401.996024,-402.039691,31.369,-1836.896428047,-1847.488152458,-1857.564064471,-1715.4213533 -gdb_32143,Cc1cncc(n1)OC,2.78183,1.42002,0.95127,2.0263,79.92,-0.2345,-0.0382,0.1964,1214.8257,0.136624,-418.065642,-418.057214,-418.05627,-418.099011,30.463,-1725.9791922251,-1735.799708075,-1745.282624083,-1610.4183898031 -gdb_32144,COc1cc(cnc1)N,3.72602,1.14352,0.88057,2.1902,81.33,-0.2065,-0.008,0.1985,1286.0414,0.137796,-418.056153,-418.047966,-418.047022,-418.088783,31.26,-1720.024759324,-1729.996504843,-1739.479420851,-1604.000227751 -gdb_32145,COc1cncc(n1)N,2.86028,1.43298,0.96106,3.1617,77.76,-0.2091,-0.0241,0.185,1176.0068,0.126073,-434.122446,-434.114396,-434.113452,-434.154994,30.276,-1613.0200421171,-1622.188576116,-1631.078496119,-1503.321428773 -gdb_32146,COc1cc(cnc1)O,3.75331,1.1437,0.88151,0.5234,76.35,-0.223,-0.016,0.207,1261.9458,0.125396,-437.933721,-437.925827,-437.924883,-437.966179,29.897,-1655.468515931,-1664.7355688431,-1673.625488846,-1546.0736169431 -gdb_32147,COc1cncc(n1)O,2.88558,1.43248,0.96308,3.0266,72.82,-0.2264,-0.0347,0.1917,1153.491,0.114019,-454.002529,-453.994857,-453.993913,-454.034865,28.55,-1550.041983859,-1558.5591635161,-1566.8560875141,-1446.94790274 -gdb_32148,Cc1ccnc(c1)OC,3.78665,1.14218,0.8872,1.0696,83.87,-0.2248,-0.0105,0.2143,1313.0566,0.148573,-402.02014,-402.01155,-402.010605,-402.053831,31.339,-1846.0304490511,-1856.638488696,-1866.7137732,-1724.29433056 -gdb_32149,Cc1ccnc(n1)OC,3.73031,1.21675,0.92808,1.7666,79.26,-0.2447,-0.0324,0.2122,1252.5499,0.136773,-418.076021,-418.06751,-418.066566,-418.110213,30.327,-1732.4921081361,-1742.260540739,-1751.743456747,-1617.447745621 -gdb_32150,COc1cc(ccn1)N,3.86099,1.15505,0.89463,2.43,81.02,-0.2202,0.0037,0.224,1270.5517,0.13803,-418.073922,-418.065733,-418.064789,-418.106516,31.221,-1731.174966745,-1741.1454572461,-1750.628373254,-1615.127844848 -gdb_32151,COc1nccc(n1)N,3.81621,1.23302,0.93778,2.4838,76.6,-0.227,-0.0115,0.2155,1209.3837,0.126556,-434.137611,-434.129584,-434.12864,-434.170085,30.117,-1622.536216102,-1631.7191828081,-1640.609102811,-1512.791167092 -gdb_32152,COc1cc(ccn1)O,3.88906,1.15454,0.89525,1.7474,76.17,-0.2283,-0.0053,0.223,1247.0852,0.125676,-437.950537,-437.942645,-437.941701,-437.982977,29.769,-1666.020707275,-1675.289015205,-1684.178935208,-1556.6145131251 -gdb_32153,COc1nccc(n1)O,3.84094,1.23337,0.9391,0.6213,71.6,-0.2442,-0.0236,0.2205,1185.6152,0.114686,-454.018094,-454.010533,-454.009589,-454.050299,28.134,-1559.8091614441,-1568.3959946001,-1576.692918598,-1456.6328766461 -gdb_32154,Cc1cc(ncn1)OC,4.03095,1.14556,0.90206,1.5753,79.13,-0.2515,-0.0193,0.2323,1278.688,0.137002,-418.07655,-418.068115,-418.067171,-418.109995,30.311,-1732.824060397,-1742.640183684,-1752.123099692,-1617.3109486591 -gdb_32155,Cc1ncnc(n1)OC,3.98473,1.21562,0.94239,1.0625,74.17,-0.2628,-0.0383,0.2245,1220.7588,0.125289,-434.134561,-434.126205,-434.12526,-434.168332,29.278,-1620.622313652,-1629.5988298971,-1638.4881223911,-1511.691143815 -gdb_32156,COc1cc(ncn1)N,4.12679,1.1605,0.91136,2.0117,76.47,-0.2291,-0.006,0.2231,1234.4524,0.126616,-434.13676,-434.128698,-434.127754,-434.169334,30.116,-1622.002205943,-1631.163209834,-1640.053129837,-1512.319907833 -gdb_32157,COc1ncnc(n1)N,4.07806,1.2368,0.95473,0.8267,71.44,-0.2498,-0.0208,0.229,1174.787,0.114901,-450.202064,-450.193878,-450.192934,-450.235038,29.193,-1514.376882335,-1522.570894857,-1530.867818855,-1411.322961792 -gdb_32158,COc1cc(ncn1)O,4.17407,1.16057,0.9133,0.6328,71.54,-0.2495,-0.0182,0.2313,1210.3491,0.114679,-454.017155,-454.009529,-454.008585,-454.049484,28.205,-1559.219930493,-1567.765975564,-1576.062899562,-1456.121456811 -gdb_32159,COc1ncnc(n1)O,4.15192,1.23154,0.95553,2.0244,66.56,-0.2718,-0.037,0.2348,1154.2109,0.103369,-470.076613,-470.069195,-470.068251,-470.108809,26.895,-1447.926189271,-1455.713575961,-1463.417503954,-1351.121630859 -gdb_32160,c1cc(cc(c1)N)CO,2.74604,1.23899,0.87321,2.278,83.99,-0.2008,0.0032,0.204,1299.8497,0.149702,-402.012151,-402.003726,-402.002782,-402.045329,32.568,-1841.01727965,-1851.72885828,-1861.804770293,-1718.959249042 -gdb_32161,c1cnc(cc1CO)N,2.91936,1.23629,0.88162,0.735,79.55,-0.2118,-0.0115,0.2003,1268.3445,0.13834,-418.06993,-418.061749,-418.060805,-418.102803,31.353,-1728.669950817,-1738.6454613901,-1748.128377398,-1612.797903931 -gdb_32162,c1c(cncc1N)CO,2.83778,1.23619,0.88423,2.6711,79.85,-0.2132,-0.0176,0.1956,1271.9552,0.138164,-418.059334,-418.051044,-418.050099,-418.092499,31.457,-1722.020865453,-1731.927977545,-1741.410266044,-1606.332051195 -gdb_32163,c1c(ncnc1N)CO,3.03291,1.27314,0.90211,2.7723,75.16,-0.2305,-0.0103,0.2202,1227.7734,0.126272,-434.12786,-434.119561,-434.118616,-434.160987,30.744,-1616.417375843,-1625.429660101,-1634.318952595,-1507.08209021 -gdb_32164,c1cc(nc(c1)N)CO,3.55439,1.14422,0.8709,1.169,80.17,-0.2063,-0.0073,0.199,1283.6015,0.137812,-418.070712,-418.062313,-418.061368,-418.10399,31.706,-1729.160662855,-1738.999376466,-1748.481664965,-1613.542757114 -gdb_32165,c1cnc(nc1CO)N,3.79478,1.14595,0.88537,1.892,75.32,-0.2213,-0.0227,0.1986,1248.8531,0.126194,-434.129794,-434.12149,-434.120546,-434.163052,30.733,-1617.630978249,-1626.640124962,-1635.530044965,-1508.377896295 -gdb_32166,c1c(nc(cn1)N)CO,3.65568,1.15667,0.88407,2.8333,76.57,-0.2179,-0.0314,0.1865,1252.3927,0.125849,-434.114526,-434.106203,-434.105259,-434.14784,30.84,-1608.050170837,-1617.047394879,-1625.937314882,-1498.832229387 -gdb_32167,c1cnc(nc1N)CO,3.78429,1.17174,0.89995,5.4582,75.52,-0.2439,-0.0272,0.2167,1232.2707,0.126399,-434.132867,-434.124784,-434.12384,-434.165686,30.422,-1619.559313406,-1628.707139608,-1637.597059611,-1510.030755001 -gdb_32168,c1nc(nc(n1)N)CO,4.03398,1.17515,0.91519,3.9671,70.48,-0.2553,-0.0418,0.2136,1198.3852,0.114577,-450.194554,-450.186299,-450.185355,-450.228002,29.537,-1509.664289745,-1517.815004146,-1526.111928144,-1406.907808468 -gdb_32169,c1cnc(nc1O)CN,2.81071,1.36783,0.93081,2.102,73.47,-0.2381,-0.0284,0.2097,1201.746,0.126995,-434.130774,-434.122705,-434.121761,-434.165593,29.592,-1618.245937069,-1627.402548397,-1636.2924684,-1509.972396664 -gdb_32170,c1nc(nc(n1)O)CN,3.01973,1.35051,0.94301,1.925,68.5,-0.2448,-0.0457,0.1991,1174.1336,0.11559,-450.188477,-450.180608,-450.179664,-450.22197,28.378,-1505.850917552,-1514.243850427,-1522.540774425,-1403.12267418 -gdb_32171,c1cc(cc(c1)O)CO,2.77004,1.23768,0.87345,0.7114,78.95,-0.2202,-0.0036,0.2166,1276.6018,0.137398,-421.890703,-421.882595,-421.881651,-421.92365,31.16,-1777.078505113,-1787.1004513521,-1796.58336736,-1661.613084059 -gdb_32172,c1cc(nc(c1)O)CO,3.58323,1.14507,0.87248,1.4963,75.14,-0.2267,-0.017,0.2097,1258.3103,0.125807,-437.9532,-437.945189,-437.944245,-437.98622,29.981,-1667.6917637421,-1676.8853981011,-1685.775318104,-1558.6495248121 -gdb_32173,c1cnc(cc1CO)O,3.89245,1.07809,0.84987,2.3723,74.85,-0.2288,-0.0176,0.2112,1284.2807,0.125826,-437.95039,-437.94232,-437.941376,-437.984106,29.898,-1665.9284634521,-1675.08507478,-1683.974994783,-1557.3229707861 -gdb_32174,c1cnc(nc1CO)O,3.86455,1.14274,0.88682,1.893,70.28,-0.25,-0.0355,0.2145,1226.4145,0.114329,-454.00762,-453.999796,-453.998852,-454.04046,28.76,-1553.236632178,-1561.6584304671,-1569.9553544651,-1450.458815595 -gdb_32175,c1c(cncc1O)CO,2.85788,1.23639,0.88421,2.2869,74.87,-0.2335,-0.0249,0.2086,1248.8713,0.12583,-437.936443,-437.928463,-437.927518,-437.969388,30.056,-1657.176595429,-1666.3896825671,-1675.278975061,-1548.087293324 -gdb_32176,c1c(nc(cn1)O)CO,3.6807,1.15773,0.88557,3.2141,71.56,-0.2396,-0.042,0.1976,1227.6417,0.113824,-453.995316,-453.987395,-453.98645,-454.028358,29.083,-1545.5157614421,-1553.876691358,-1562.172987847,-1442.8647016771 -gdb_32177,c1cnc(cc1O)CO,2.85185,1.28345,0.89002,2.0363,74.74,-0.2415,-0.0024,0.239,1236.8128,0.125558,-437.943364,-437.935264,-437.93432,-437.976488,30.221,-1661.519585218,-1670.6573712761,-1679.547291279,-1552.5426072241 -gdb_32178,c1cnc(nc1O)CO,3.81095,1.17093,0.9007,3.0362,70.57,-0.2551,-0.0401,0.215,1208.9323,0.114503,-454.012548,-454.004941,-454.003997,-454.04511,28.414,-1556.32899653,-1564.8869642721,-1573.18388827,-1453.3767324451 -gdb_32179,c1c(ncnc1O)CO,3.07254,1.27207,0.90468,1.3284,70.3,-0.2576,-0.0227,0.2349,1205.0828,0.114346,-454.00796,-454.000122,-453.999178,-454.04082,28.781,-1553.449985238,-1561.862998401,-1570.159922399,-1450.684718835 -gdb_32180,c1nc(nc(n1)O)CO,2.98585,1.39817,0.95789,0.7658,65.52,-0.2711,-0.0552,0.2158,1132.4705,0.102823,-470.067354,-470.059762,-470.058817,-470.100122,27.471,-1442.1160834401,-1449.794283564,-1457.497584048,-1345.670460176 -gdb_32181,CCc1cccn1C=O,2.04915,1.64553,0.97729,2.7792,82.08,-0.2197,-0.0357,0.184,1211.6198,0.148576,-402.01306,-402.004628,-402.003684,-402.046281,31.377,-1841.5876853311,-1852.2948713981,-1862.370783411,-1719.5566376101 -gdb_32182,CCc1cncn1C=O,2.07101,1.64119,0.97951,3.6023,76.88,-0.2392,-0.0517,0.1875,1191.8447,0.137079,-418.068774,-418.060444,-418.0595,-418.102055,30.204,-1727.9445504131,-1737.8265621451,-1747.3094781531,-1612.328527199 -gdb_32183,CCc1nccn1C=O,2.12036,1.63568,0.99057,1.6062,77.07,-0.2397,-0.0496,0.1901,1183.628,0.137013,-418.072193,-418.06386,-418.062916,-418.105545,30.269,-1730.0900036841,-1739.970132889,-1749.453048897,-1614.518533609 -gdb_32184,CNc1cccn1C=O,2.12339,1.66842,0.99356,3.6223,78.6,-0.2109,-0.0305,0.1804,1175.2587,0.137129,-418.051629,-418.043158,-418.042214,-418.085194,30.89,-1717.185908608,-1726.9794415711,-1736.462357579,-1601.74809795 -gdb_32185,CNc1cncn1C=O,2.13678,1.67105,0.99596,4.0915,73.46,-0.2278,-0.0467,0.1811,1155.2358,0.125638,-434.106709,-434.098342,-434.097398,-434.140353,29.71,-1603.144932984,-1612.11454663,-1621.004466633,-1494.134069504 -gdb_32186,CNc1nccn1C=O,2.13577,1.73322,1.01321,2.2427,73.9,-0.2232,-0.0435,0.1797,1138.1717,0.125973,-434.113994,-434.10574,-434.104796,-434.147254,29.601,-1607.716336049,-1616.7568582121,-1625.646778215,-1498.464509113 -gdb_32187,COc1cccn1C=O,2.60945,1.45157,0.9383,3.9296,75.11,-0.2047,-0.0277,0.177,1194.8596,0.124709,-437.928931,-437.920697,-437.919753,-437.962078,29.948,-1652.4627478211,-1661.5164476731,-1670.406367676,-1543.5002025341 -gdb_32188,COc1cncn1C=O,2.6489,1.44737,0.94158,4.2022,70.16,-0.2235,-0.0449,0.1786,1174.7702,0.113204,-453.983128,-453.975008,-453.974064,-454.016319,28.742,-1537.8676817501,-1546.1037373751,-1554.4006613731,-1435.310120826 -gdb_32189,COc1nccn1C=O,2.76427,1.43991,0.95244,2.3185,70.42,-0.2257,-0.0394,0.1863,1165.5216,0.113381,-453.995092,-453.986983,-453.986038,-454.028244,28.705,-1545.375199426,-1553.6181576501,-1561.914454139,-1442.793165651 -gdb_32190,c1cn(c(n1)CN)C=O,2.03922,1.78707,0.99949,2.4872,73.55,-0.2387,-0.0446,0.1941,1141.5702,0.126534,-434.115195,-434.107061,-434.106117,-434.148233,29.599,-1608.469974358,-1617.585797601,-1626.475717604,-1499.078840424 -gdb_32191,c1cc(n(c1)C=O)CO,2.66001,1.33307,0.89299,2.8898,74.91,-0.2198,-0.0374,0.1824,1226.2504,0.124637,-437.929785,-437.921357,-437.920412,-437.963386,30.278,-1652.9986405071,-1661.9306036131,-1670.819896107,-1544.3209843061 -gdb_32192,c1c(n(cn1)C=O)CO,2.70733,1.32909,0.89645,4.3673,69.88,-0.2395,-0.0536,0.1859,1205.9778,0.113085,-453.984853,-453.976521,-453.975577,-454.018544,29.121,-1538.950134775,-1547.0531584921,-1555.35008249,-1436.7063283511 -gdb_32193,c1cn(c(n1)CO)C=O,2.03559,1.8037,1.00009,1.1902,69.73,-0.2465,-0.0529,0.1935,1118.8366,0.113812,-453.993423,-453.985434,-453.98449,-454.026404,28.808,-1544.3278869051,-1552.6461462091,-1560.943070207,-1441.638549091 -gdb_32194,Cc1ccccc1CO,2.42002,1.48756,0.9319,1.8669,85.97,-0.2284,0.0081,0.2365,1244.5724,0.160154,-385.957972,-385.949225,-385.948281,-385.991528,32.809,-1955.623640883,-1967.0223418681,-1977.691249886,-1827.4254347101 -gdb_32195,Cc1cccnc1CO,2.70964,1.45673,1.0171,1.8855,81.7,-0.2465,-0.0211,0.2254,1170.0873,0.149268,-402.009809,-402.001431,-402.000487,-402.042896,31.435,-1839.5476535721,-1850.2887251251,-1860.364637138,-1717.4325196451 -gdb_32196,Cc1ccncc1CO,2.41953,1.52173,0.94512,4.0465,81.34,-0.2408,-0.0136,0.2272,1213.6031,0.148676,-402.006155,-401.997528,-401.996584,-402.039728,31.691,-1837.254735686,-1847.839557498,-1857.915469511,-1715.4445711331 -gdb_32197,Cc1cnccc1CO,2.4794,1.4854,0.93972,3.9291,81.36,-0.2436,-0.0137,0.23,1217.2898,0.14875,-402.007245,-401.998684,-401.99774,-402.040601,31.636,-1837.938720496,-1848.5649579021,-1858.640869915,-1715.99238649 -gdb_32198,Cc1cncnc1CO,2.78363,1.45786,1.02578,1.3204,76.7,-0.2475,-0.0412,0.2063,1142.7224,0.137548,-418.060972,-418.052654,-418.05171,-418.094164,30.467,-1723.048725195,-1732.9382670351,-1742.421183043,-1607.37685368 -gdb_32199,Cc1c(cccn1)CO,2.50352,1.49994,0.94901,2.5616,81.81,-0.2396,-0.0097,0.2298,1209.7753,0.148524,-402.009058,-402.000453,-401.999509,-402.042563,31.76,-1839.076394313,-1849.6750213231,-1859.750933336,-1717.223559148 -gdb_32200,Cc1c(nccn1)CO,2.75361,1.48604,1.03601,0.7941,77.98,-0.2432,-0.045,0.1982,1137.0649,0.137203,-418.056659,-418.04837,-418.047426,-418.089777,30.584,-1720.342278878,-1730.250018479,-1739.732934487,-1604.6239716971 -gdb_32201,Cc1c(cncn1)CO,2.50873,1.53097,0.96211,4.0924,76.81,-0.2419,-0.0279,0.2139,1179.8346,0.136911,-418.060245,-418.051728,-418.050784,-418.093793,30.761,-1722.592526152,-1732.3571937011,-1741.840109709,-1607.144047841 -gdb_32202,CCc1ccccc1C,2.50492,1.42147,0.985,0.5061,93.2,-0.2302,0.0055,0.2357,1267.8874,0.183933,-350.037649,-350.028771,-350.027827,-350.071223,33.953,-2141.954908325,-2155.0491386281,-2166.904038656,-2000.653059214 -gdb_32203,CCc1ccccc1N,2.6327,1.41441,0.99271,1.6043,90.63,-0.1968,0.0105,0.2073,1236.8734,0.173258,-366.089015,-366.080404,-366.07946,-366.121934,33.806,-2025.5833642751,-2037.9559592281,-2049.217863251,-1890.2478707361 -gdb_32204,CCc1ccccc1O,2.68565,1.41688,1.00153,1.5819,85.89,-0.2144,0.004,0.2185,1212.1358,0.160742,-385.968132,-385.95975,-385.958806,-386.000988,32.582,-1961.9991323231,-1973.6268740931,-1984.295782111,-1833.3616698501 -gdb_32205,CCc1cccnc1C,2.55934,1.44632,1.00446,2.0391,89.01,-0.2412,-0.0136,0.2275,1233.0446,0.172226,-366.088517,-366.079744,-366.0788,-366.122135,32.943,-2025.2708647931,-2037.5418032881,-2048.803707311,-1890.3740000451 -gdb_32206,CCc1cccnc1N,2.70106,1.4398,1.01355,2.0708,86.65,-0.2076,-0.0073,0.2004,1201.4058,0.16195,-382.146965,-382.138579,-382.137634,-382.179767,32.561,-1913.3433394811,-1924.9679437061,-1935.636224215,-1784.3118013561 -gdb_32207,CCc1cccnc1O,2.78668,1.44528,1.02633,0.9344,82.08,-0.2274,-0.0159,0.2115,1174.3684,0.149819,-402.031361,-402.023289,-402.022345,-402.064142,30.933,-1853.0717275401,-1864.0048168471,-1874.08072886,-1730.7645758591 -gdb_32208,CCc1ccncc1C,2.56511,1.42264,0.99453,2.7722,88.47,-0.2448,-0.0165,0.2283,1239.5958,0.1725,-366.087104,-366.07836,-366.077416,-366.120676,32.798,-2024.3841945761,-2036.673330832,-2047.935234855,-1889.4584644141 -gdb_32209,CCc1ccncc1N,2.69598,1.41575,1.00223,3.3354,86.09,-0.2098,-0.0105,0.1993,1208.9656,0.161766,-382.137666,-382.129184,-382.12824,-382.170591,32.639,-1907.5081332901,-1919.0724966511,-1929.741404669,-1778.5537787721 -gdb_32210,CCc1ccncc1O,2.74987,1.41815,1.0109,3.8436,81.39,-0.2286,-0.0174,0.2112,1184.7426,0.149172,-402.01522,-402.006943,-402.005999,-402.048125,31.477,-1842.943104771,-1853.747554733,-1863.823466746,-1720.7137642061 -gdb_32211,CCc1cnccc1C,2.53032,1.4392,0.99641,2.7205,88.5,-0.2447,-0.0151,0.2296,1238.4179,0.172439,-366.087048,-366.078275,-366.077331,-366.12066,32.833,-2024.349054072,-2036.6199925671,-2047.88189659,-1889.44842427 -gdb_32212,CCc1cnccc1O,2.7097,1.43495,1.01247,2.9645,81.19,-0.244,-0.0054,0.2386,1183.2688,0.149466,-402.018953,-402.010763,-402.009819,-402.05174,31.27,-1845.285595868,-1856.1446391131,-1866.220551126,-1722.982209241 -gdb_32213,CCc1cncnc1C,2.58701,1.46254,1.01585,2.8927,83.92,-0.2431,-0.03,0.2132,1204.5688,0.160575,-382.140889,-382.132175,-382.131231,-382.174617,31.957,-1909.530594797,-1920.9493760701,-1931.618284088,-1781.0801300061 -gdb_32214,CCc1cncnc1N,2.7356,1.45617,1.0254,3.8179,81.42,-0.2306,-0.0149,0.2157,1172.2996,0.150348,-398.202635,-398.194292,-398.193348,-398.235482,31.682,-1799.672594167,-1810.4350010261,-1820.510913039,-1677.046667914 -gdb_32215,CCc1cncnc1O,2.8161,1.46075,1.0365,1.8105,77.07,-0.2543,-0.0264,0.2279,1146.9349,0.138354,-418.084851,-418.076904,-418.07596,-418.117615,29.792,-1738.0330126061,-1748.1553602851,-1757.6382762931,-1622.092567239 -gdb_32216,CCc1c(cccn1)C,2.47934,1.49127,1.01221,1.9125,89.11,-0.2409,-0.0143,0.2266,1227.8127,0.172389,-366.088664,-366.079908,-366.078964,-366.122346,32.875,-2025.363108616,-2037.644714764,-2048.906618787,-1890.506404444 -gdb_32217,CCc1c(cccn1)N,2.6287,1.47371,1.02133,2.8597,86.87,-0.2075,-0.0096,0.1979,1196.3251,0.161523,-382.139574,-382.131055,-382.130111,-382.172626,32.801,-1908.705420462,-1920.2465659901,-1930.915474008,-1779.830759587 -gdb_32218,CCc1c(cccn1)O,2.67638,1.47488,1.02905,1.1295,82.07,-0.2267,-0.0169,0.2097,1172.9437,0.14909,-402.018097,-402.009834,-402.00889,-402.051041,31.515,-1844.748448164,-1855.5616832521,-1865.637595265,-1722.54358045 -gdb_32219,CCc1c(nccn1)C,2.53469,1.51245,1.03056,0.7956,85.35,-0.2389,-0.0391,0.1997,1195.1509,0.160304,-382.136367,-382.127676,-382.126732,-382.170178,32.039,-1906.692999099,-1918.1262130791,-1928.795121097,-1778.2946175551 -gdb_32220,CCc1c(nccn1)N,2.69777,1.49702,1.0417,1.9972,83.27,-0.2183,-0.0306,0.1876,1162.4769,0.1499,-398.194565,-398.186248,-398.185304,-398.227473,31.745,-1794.608596537,-1805.38731863,-1815.463230643,-1672.020948333 -gdb_32221,CCc1c(nccn1)O,2.76999,1.50222,1.05362,0.9767,78.76,-0.2392,-0.0402,0.1991,1137.1128,0.137763,-418.077114,-418.069116,-418.068172,-418.110072,30.075,-1733.177975473,-1743.2683201931,-1752.751236201,-1617.359266852 -gdb_32222,CCc1c(cncn1)C,2.52046,1.49772,1.02103,2.7829,84.05,-0.2428,-0.0322,0.2107,1201.085,0.160769,-382.141155,-382.132466,-382.131522,-382.175046,31.869,-1909.697512191,-1921.1319811891,-1931.800889207,-1781.349331367 -gdb_32223,CCc1c(cncn1)N,2.68481,1.47738,1.03143,3.7449,81.98,-0.2225,-0.0277,0.1947,1168.8133,0.149892,-398.191215,-398.182787,-398.181842,-398.224322,31.775,-1792.506441387,-1803.2155099811,-1813.290794485,-1670.043667474 -gdb_32224,CCc1c(cncn1)O,2.73063,1.47831,1.03847,3.1668,77.22,-0.2443,-0.0356,0.2087,1146.3505,0.13739,-418.06811,-418.059914,-418.05897,-418.101167,30.537,-1727.527884437,-1737.493982375,-1746.976898383,-1611.771299207 -gdb_32225,Cc1ccccc1NC,2.45714,1.51153,0.94843,1.8289,92.27,-0.1887,0.0147,0.2034,1258.6465,0.172799,-366.083225,-366.07451,-366.073566,-366.116176,33.751,-2021.950087165,-2034.257421182,-2045.519325205,-1886.634673914 -gdb_32226,CNc1ccccc1N,2.54257,1.51829,0.95988,1.6534,88.96,-0.1815,0.0223,0.2038,1223.4295,0.162595,-382.133846,-382.125548,-382.124604,-382.166333,32.821,-1905.11104891,-1916.790873927,-1927.459781945,-1775.88184545 -gdb_32227,CNc1ccccc1O,2.57223,1.51385,0.96137,1.3264,85.12,-0.1807,0.0196,0.2003,1206.0307,0.149315,-402.012857,-402.004434,-402.00349,-402.045559,32.61,-1841.460301004,-1852.1731346521,-1862.249046665,-1719.1035761121 -gdb_32228,Cc1c(cccn1)NC,2.53627,1.52527,0.9655,3.1653,88.36,-0.1989,-0.0046,0.1943,1224.8025,0.161039,-382.13407,-382.125461,-382.124516,-382.167033,32.762,-1905.251610926,-1916.736280644,-1927.404561153,-1776.32110175 -gdb_32229,CNc1cccnc1N,2.63592,1.5311,0.97807,2.6329,85.13,-0.1902,0.0025,0.1927,1189.2951,0.151238,-398.191447,-398.183366,-398.182422,-398.223806,31.587,-1792.652023475,-1803.578837692,-1813.654749705,-1669.7198728301 -gdb_32230,CNc1cccnc1O,2.67575,1.52552,0.97988,1.9563,81.25,-0.1909,-0.001,0.1899,1171.9869,0.13832,-418.075154,-418.067061,-418.066116,-418.107682,31,-1731.948057833,-1741.9787891981,-1751.461077697,-1615.8595203421 -gdb_32231,Cc1ccncc1NC,2.45576,1.54524,0.96124,3.6381,87.82,-0.2008,-0.0069,0.194,1227.9963,0.161256,-382.131619,-382.123012,-382.122068,-382.164598,32.643,-1903.713586367,-1915.199511103,-1925.868419121,-1774.793117335 -gdb_32232,CNc1cnccc1O,2.57397,1.54639,0.97442,3.3819,80.75,-0.1949,0.0031,0.198,1175.3071,0.138021,-418.062271,-418.054054,-418.05311,-418.094888,31.287,-1723.863859386,-1733.816779635,-1743.299695643,-1607.831170196 -gdb_32233,Cc1c(cncn1)NC,2.54136,1.55551,0.97814,4.1954,83.5,-0.2127,-0.0233,0.1894,1195.1321,0.149366,-398.185511,-398.176968,-398.176024,-398.218547,31.782,-1788.927130051,-1799.56403511,-1809.639947123,-1666.419802999 -gdb_32234,CNc1cncnc1N,2.87155,1.50388,1.05345,3.6076,78.99,-0.2149,-0.0142,0.2007,1123.4558,0.13965,-414.242835,-414.234831,-414.233886,-414.275313,30.464,-1676.294284623,-1686.38023678,-1695.862525279,-1559.814181516 -gdb_32235,CNc1cncnc1O,2.68397,1.55443,0.99262,3.1609,76.45,-0.2063,-0.0144,0.192,1142.3994,0.126822,-434.127483,-434.119519,-434.118575,-434.16,29.859,-1616.18080495,-1625.4033047231,-1634.293224726,-1506.462738827 -gdb_32236,Cc1cccnc1NC,2.4682,1.58615,0.97838,2.1071,88.51,-0.1976,-0.0022,0.1954,1214.7823,0.161093,-382.14208,-382.133326,-382.132382,-382.175279,32.825,-1910.277958016,-1921.671638929,-1932.340546947,-1781.495540964 -gdb_32237,CNc1c(cccn1)N,2.55132,1.59446,0.99089,2.5313,85.48,-0.1891,0.0028,0.1919,1179.2536,0.150957,-398.191586,-398.18332,-398.182376,-398.224164,31.848,-1792.739247226,-1803.549972278,-1813.625884291,-1669.944521052 -gdb_32238,CNc1c(cccn1)O,2.58355,1.58572,0.98994,2.5433,81.74,-0.1886,0.0011,0.1897,1163.7043,0.137597,-418.070267,-418.061803,-418.060858,-418.103308,31.662,-1728.88142135,-1738.679346876,-1748.161635375,-1613.114795976 -gdb_32239,Cc1c(nccn1)NC,2.55367,1.59229,0.99373,2.3556,84.96,-0.2081,-0.0249,0.1831,1183.7425,0.149039,-398.190063,-398.181371,-398.180426,-398.223337,32.016,-1791.783551019,-1802.326957237,-1812.402241741,-1669.425571109 -gdb_32240,CNc1c(nccn1)N,2.65067,1.59956,1.00744,2.2739,81.92,-0.1993,-0.0184,0.1809,1147.9226,0.139253,-414.246599,-414.238504,-414.23756,-414.279098,30.834,-1678.656228499,-1688.685077337,-1698.167993345,-1562.189303081 -gdb_32241,CNc1c(nccn1)O,2.69279,1.59036,1.00693,1.6145,78.02,-0.2002,-0.0205,0.1797,1132.2538,0.12627,-434.129932,-434.121738,-434.120793,-434.162881,30.281,-1617.717574491,-1626.795747194,-1635.685039688,-1508.270592256 -gdb_32242,Cc1cncnc1NC,2.52296,1.58366,0.98523,4.0937,83.27,-0.2198,-0.0094,0.2104,1189.5874,0.149517,-398.198364,-398.189549,-398.188605,-398.231978,31.889,-1796.992503228,-1807.458725839,-1817.534637852,-1674.847876378 -gdb_32243,CNc1c(cncn1)N,2.60502,1.59215,0.99823,4.012,80.45,-0.2074,-0.0073,0.2001,1154.3447,0.139269,-414.246364,-414.238079,-414.237135,-414.279162,30.921,-1678.508763884,-1688.418386012,-1697.90130202,-1562.229463657 -gdb_32244,CNc1c(cncn1)O,2.64484,1.58394,0.99717,3.6133,76.66,-0.2096,-0.0083,0.2013,1138.0683,0.126061,-434.125167,-434.116699,-434.115754,-434.158661,30.61,-1614.727494106,-1623.633729343,-1632.523021837,-1505.622504276 -gdb_32245,Cc1ccccc1OC,2.49642,1.55764,0.9708,1.2087,87.38,-0.2109,0.0085,0.2194,1219.2458,0.160302,-385.958696,-385.950172,-385.949228,-385.991762,32.336,-1956.077957399,-1967.616592891,-1978.285500909,-1827.5722718161 -gdb_32246,COc1ccccc1N,2.57594,1.55953,0.97841,1.6156,84.66,-0.1863,0.0183,0.2046,1188.2205,0.149598,-402.0087,-402.000443,-401.999499,-402.041296,32.188,-1838.851746091,-1849.6687462331,-1859.744658246,-1716.4285052451 -gdb_32247,COc1ccccc1O,2.62113,1.5574,0.98305,2.5577,79.62,-0.2031,0.0118,0.2149,1166.0707,0.137358,-421.888615,-421.880643,-421.879698,-421.921144,30.746,-1775.7682663211,-1785.8755537841,-1795.357842283,-1660.0405465051 -gdb_32248,Cc1c(cccn1)OC,2.56971,1.57541,0.98873,3.1781,83.46,-0.2218,-0.0115,0.2103,1185.6037,0.148511,-402.008269,-401.999851,-401.998907,-402.041384,31.34,-1838.5812897121,-1849.297260905,-1859.373172918,-1716.4837260371 -gdb_32249,COc1cccnc1N,2.6714,1.57397,0.99741,2.9245,80.81,-0.1952,0.0002,0.1954,1154.1136,0.138201,-418.065608,-418.057564,-418.05662,-418.098049,31.028,-1725.9578569191,-1736.019336225,-1745.502252233,-1609.814726145 -gdb_32250,COc1cccnc1O,2.68112,1.57755,0.9995,2.2005,76.38,-0.2118,-0.0091,0.2026,1137.0233,0.126047,-437.943445,-437.935744,-437.9348,-437.975697,29.362,-1661.5704134471,-1670.9585755961,-1679.848495599,-1552.0462476051 -gdb_32251,Cc1cnccc1OC,2.55313,1.55737,0.97917,3.2803,82.61,-0.2369,-0.003,0.234,1192.1549,0.148944,-402.00967,-402.001285,-402.000341,-402.042689,31.143,-1839.4604298211,-1850.197108811,-1860.273020824,-1717.3026252821 -gdb_32252,COc1ccncc1N,2.63945,1.55912,0.98724,3.672,80.16,-0.201,0.003,0.2041,1160.8691,0.138208,-418.058531,-418.050426,-418.049481,-418.091031,30.989,-1721.5169757261,-1731.5401769831,-1741.022465482,-1605.410867983 -gdb_32253,COc1ccncc1O,2.68376,1.55688,0.99153,4.5408,75.2,-0.2209,-0.005,0.216,1139.3513,0.125911,-437.936793,-437.928963,-437.928019,-437.969196,29.601,-1657.3962235791,-1666.703437067,-1675.59335707,-1547.9668115961 -gdb_32254,Cc1ccncc1OC,2.49538,1.59251,0.98407,2.2105,82.89,-0.2261,-0.0136,0.2124,1188.8342,0.148791,-402.006514,-401.998103,-401.997159,-402.039635,31.203,-1837.480011417,-1848.2003751731,-1858.276287186,-1715.386212796 -gdb_32255,COc1cnccc1O,2.62773,1.59054,0.99711,2.9405,75.06,-0.2258,-0.0041,0.2217,1135.162,0.12609,-437.937703,-437.92992,-437.928976,-437.970152,29.415,-1657.967256769,-1667.30396318,-1676.193883183,-1548.5667102 -gdb_32256,Cc1c(cncn1)OC,2.574,1.60711,1.00178,3.2538,78.55,-0.2398,-0.0305,0.2092,1156.2096,0.136887,-418.059122,-418.050781,-418.049837,-418.092339,30.326,-1721.887833545,-1731.762942678,-1741.2458586861,-1606.231649755 -gdb_32257,COc1cncnc1N,2.68609,1.60418,1.01123,3.8811,75.67,-0.216,-0.01,0.206,1123.7851,0.126641,-434.119897,-434.111895,-434.110951,-434.152384,30.107,-1611.420521676,-1620.6191761071,-1629.50909611,-1501.683630283 -gdb_32258,COc1cncnc1O,2.68969,1.60839,1.01301,1.8726,71.53,-0.2326,-0.0224,0.2102,1107.4055,0.114596,-453.995686,-453.988118,-453.987174,-454.027919,28.207,-1545.747939772,-1554.330380365,-1562.627304363,-1442.5892252261 -gdb_32259,Cc1cccnc1OC,2.5004,1.64232,1.00359,0.6559,83.4,-0.2218,-0.0104,0.2114,1174.4793,0.148805,-402.019828,-402.011372,-402.010428,-402.052949,31.237,-1845.834666243,-1856.526792094,-1866.602704107,-1723.740867622 -gdb_32260,COc1c(cccn1)N,2.58425,1.644,1.01211,1.7818,81.03,-0.1954,-0.0015,0.1939,1142.8503,0.138153,-418.069694,-418.061541,-418.060597,-418.102239,31.071,-1728.5218586931,-1738.514939518,-1747.997855526,-1612.443988855 -gdb_32261,COc1c(cccn1)O,2.62421,1.64145,1.01626,0.8278,75.88,-0.2132,-0.0094,0.2038,1121.3492,0.125942,-437.948787,-437.940923,-437.939979,-437.98124,29.6,-1664.922566525,-1674.2084447071,-1683.09836471,-1555.524529992 -gdb_32262,Cc1c(nccn1)OC,2.58018,1.6522,1.01999,1.4274,79.82,-0.2335,-0.0341,0.1994,1143.5384,0.13674,-418.066352,-418.05799,-418.057046,-418.099501,30.391,-1726.424723615,-1736.2866550591,-1745.769571067,-1610.725869213 -gdb_32263,COc1c(nccn1)N,2.68718,1.65037,1.02969,1.875,77.35,-0.2058,-0.0209,0.1849,1111.3362,0.126377,-434.124049,-434.116044,-434.1151,-434.156518,30.158,-1614.0259390441,-1623.2227109481,-1632.112630951,-1504.2777524891 -gdb_32264,COc1c(nccn1)O,2.69771,1.65124,1.03093,0.4965,72.96,-0.2233,-0.0311,0.1923,1095.1801,0.114176,-454.00044,-453.992783,-453.991839,-454.03274,28.465,-1548.7311175581,-1557.25770985,-1565.5546338481,-1445.614446115 -gdb_32265,Cc1cncnc1OC,2.55048,1.64401,1.01223,2.2894,78.33,-0.2472,-0.0202,0.227,1148.3095,0.137344,-418.073622,-418.065284,-418.064339,-418.1067,30.159,-1730.986714045,-1740.8637057051,-1750.345994204,-1615.243306504 -gdb_32266,COc1c(cncn1)N,2.6406,1.64583,1.02134,3.1714,76.21,-0.2117,-0.0138,0.1979,1116.2524,0.126571,-434.122412,-434.114353,-434.113409,-434.154969,30.028,-1612.998706811,-1622.161593229,-1631.051513232,-1503.305741048 -gdb_32267,COc1c(cncn1)O,2.67927,1.64307,1.02505,3.1697,71.16,-0.2328,-0.0225,0.2103,1095.4004,0.114312,-453.999789,-453.992007,-453.991063,-454.032246,28.609,-1548.322609199,-1556.770762866,-1565.067686864,-1445.304456669 -gdb_32268,c1ccc(c(c1)CO)N,2.47943,1.47783,0.93879,1.8297,82.97,-0.2033,0.0073,0.2105,1214.8198,0.15002,-402.010063,-402.001781,-402.000837,-402.042763,32.31,-1839.707040858,-1850.5083532751,-1860.584265288,-1717.349060948 -gdb_32269,c1cc(c(nc1)CO)N,2.93418,1.44959,1.01998,2.4632,79.73,-0.2088,-0.0163,0.1925,1137.6425,0.138934,-418.065346,-418.057497,-418.056553,-418.097513,30.791,-1725.793449561,-1735.977293122,-1745.46020913,-1609.478381321 -gdb_32270,c1cncc(c1CO)N,2.54534,1.47334,0.94564,2.6351,78.56,-0.2161,-0.014,0.2022,1188.5554,0.138401,-418.05834,-418.050177,-418.049233,-418.091026,31.202,-1721.397121507,-1731.3839272421,-1740.86684325,-1605.407730438 -gdb_32271,c1c(c(ncn1)CO)N,3.01574,1.45166,1.028,2.6985,74.93,-0.2223,-0.0351,0.1872,1110.7198,0.127186,-434.115821,-434.10805,-434.107105,-434.148031,29.837,-1608.862794992,-1618.206404002,-1627.095696496,-1498.952083606 -gdb_32272,c1cc(c(nc1)N)CO,2.58173,1.48382,0.9556,0.8317,78.98,-0.2143,-0.0109,0.2034,1181.1169,0.138655,-418.067858,-418.059787,-418.058843,-418.100457,31.083,-1727.369752169,-1737.414288732,-1746.89720474,-1611.325767817 -gdb_32273,c1cnc(c(n1)CO)N,2.99407,1.48303,1.04029,1.3012,76.1,-0.2201,-0.0364,0.1837,1103.2035,0.127164,-434.119812,-434.112103,-434.111159,-434.151949,29.788,-1611.367183411,-1620.749697979,-1629.639617982,-1501.410663868 -gdb_32274,c1c(c(ncn1)N)CO,2.60857,1.52692,0.96964,4.9435,74.28,-0.2331,-0.0129,0.2202,1148.6036,0.126623,-434.120964,-434.112781,-434.111836,-434.153905,30.384,-1612.090073779,-1621.175149081,-1630.064441575,-1502.638071472 -gdb_32275,[NH3+]CC1=NC=NC=C1[O-],3.14782,1.45468,1.02745,4.4091,74.08,-0.2312,-0.0323,0.1989,1109.8177,0.127903,-434.120371,-434.112954,-434.11201,-434.152352,28.442,-1611.717960942,-1621.2837081381,-1630.173628141,-1501.6635499951 -gdb_32276,c1ccc(c(c1)CO)O,2.53013,1.49181,0.94395,1.782,78.77,-0.2136,0.0081,0.2217,1191.4125,0.137024,-421.888923,-421.880646,-421.879702,-421.921948,31.443,-1775.961539093,-1785.8774363111,-1795.360352319,-1660.545063741 -gdb_32277,c1cc(c(nc1)O)CO,2.63787,1.50041,0.96211,1.2527,74.69,-0.2264,-0.0127,0.2138,1156.851,0.126066,-437.951206,-437.943243,-437.942299,-437.98406,29.815,-1666.4405107961,-1675.6642655871,-1684.55418559,-1557.2941053721 -gdb_32278,c1cncc(c1CO)O,2.59475,1.48936,0.95181,3.0879,74.4,-0.2293,-0.0141,0.2152,1164.4515,0.125495,-437.936807,-437.92869,-437.927745,-437.969742,30.25,-1657.405008705,-1666.5321271101,-1675.421419604,-1548.3094315101 -gdb_32279,c1cncc(c1O)CO,2.53218,1.52491,0.9574,3.9097,74.25,-0.2406,-0.0022,0.2384,1160.472,0.12572,-437.938432,-437.930326,-437.929382,-437.971469,30.148,-1658.42471083,-1667.558731834,-1676.448651837,-1549.393139553 -gdb_32280,c1c(c(ncn1)O)CO,2.64667,1.52967,0.97526,3.1144,69.81,-0.2525,-0.0236,0.229,1127.1245,0.114581,-454.003592,-453.995747,-453.994803,-454.036476,28.68,-1550.7090259261,-1559.1176465261,-1567.414570524,-1447.958819739 -gdb_32281,c1cc(c(nc1)CO)O,3.06174,1.45293,1.01959,1.0171,74.72,-0.2271,-0.0229,0.2042,1115.2812,0.126863,-437.946128,-437.938679,-437.937735,-437.97807,28.962,-1663.254020094,-1672.800314511,-1681.690234514,-1553.5353264621 -gdb_32282,c1cnc(c(n1)CO)O,2.65291,1.56825,0.99164,2.9485,71.72,-0.2461,-0.0515,0.1945,1112.6843,0.11424,-454.000289,-453.992666,-453.991722,-454.032744,28.556,-1548.6363636991,-1557.184291297,-1565.481215295,-1445.616956151 -gdb_32283,c1c(c(ncn1)CO)O,3.15098,1.45466,1.02596,2.562,69.91,-0.2424,-0.0417,0.2008,1089.3836,0.115084,-453.995285,-453.987909,-453.986965,-454.027297,28.019,-1545.496308663,-1554.199230984,-1562.496154982,-1442.198914628 -gdb_32284,CCc1ccc[nH]c1=O,2.83414,1.41951,1.01772,3.5596,83.25,-0.2107,-0.0324,0.1783,1181.4845,0.149934,-402.033385,-402.025264,-402.02432,-402.066188,31.033,-1854.3418057561,-1865.2441471221,-1875.320059135,-1732.0484592731 -gdb_32285,CCC1=CC=COC1=N,2.83184,1.42194,1.02006,2.7553,84.54,-0.209,-0.0416,0.1673,1181.8189,0.148887,-401.991947,-401.983733,-401.982789,-402.024878,31.293,-1828.339087814,-1839.1830708431,-1849.258982856,-1706.1260624831 -gdb_32286,CCc1cccoc1=O,2.88104,1.42738,1.02762,3.9843,79.15,-0.2307,-0.053,0.1776,1159.9425,0.136667,-421.896509,-421.888435,-421.887491,-421.929398,30.293,-1780.7218223671,-1790.7651039121,-1800.2480199201,-1665.2200057911 -gdb_32287,CCc1cnc[nH]c1=O,2.86033,1.43564,1.02785,1.6796,78.05,-0.237,-0.0428,0.1943,1153.7482,0.138468,-418.088704,-418.080716,-418.079772,-418.121503,29.837,-1740.450804783,-1750.547424593,-1760.030340601,-1624.5323222311 -gdb_32288,CCC1=CN=COC1=N,2.85882,1.43838,1.03052,0.7102,79.26,-0.2331,-0.0525,0.1805,1153.9328,0.137391,-418.05032,-418.042226,-418.041282,-418.08323,30.19,-1716.364499327,-1726.3946031831,-1735.8775191911,-1600.5156702741 -gdb_32289,CCc1cncoc1=O,2.90915,1.44232,1.03732,2.0593,73.95,-0.2572,-0.0647,0.1925,1132.9285,0.125132,-437.953771,-437.9458,-437.944856,-437.986676,29.232,-1668.0500713811,-1677.2688061001,-1686.1587261031,-1558.935668916 -gdb_32290,CCc1c(=O)[nH]ccn1,2.66467,1.50119,0.97154,3.231,79.51,-0.2246,-0.0497,0.1749,1185.9868,0.137509,-418.078329,-418.070199,-418.069255,-418.11156,30.339,-1733.940398908,-1743.9479124401,-1753.430828448,-1618.293000244 -gdb_32291,CCC1=NC=COC1=N,2.72372,1.49029,0.97463,1.9668,80.37,-0.2271,-0.059,0.1681,1185.3582,0.136498,-418.03853,-418.030316,-418.029372,-418.071798,30.572,-1708.966168217,-1718.9209709931,-1728.403887001,-1593.341987386 -gdb_32292,CCc1c(=O)occn1,2.74062,1.49542,0.97901,2.4951,75.24,-0.2475,-0.0726,0.1749,1165.3165,0.124277,-437.940421,-437.932355,-437.931411,-437.973656,29.577,-1659.6728262311,-1668.831947595,-1677.721867598,-1550.765501736 -gdb_32293,CNc1ccc[nH]c1=O,2.73308,1.49614,0.97353,2.2167,83.15,-0.1785,-0.0105,0.168,1177.6023,0.138403,-418.08288,-418.07464,-418.073696,-418.115883,31.031,-1736.796192367,-1746.734679909,-1756.217595917,-1621.005721651 -gdb_32294,CNC1=CC=COC1=N,3.06315,1.4393,1.00604,2.4975,84.92,-0.1848,-0.0302,0.1546,1156.547,0.137638,-418.031008,-418.022824,-418.02188,-418.063931,30.924,-1704.246045519,-1714.2196735651,-1723.702589573,-1588.4053740831 -gdb_32295,CNc1cccoc1=O,3.13071,1.44889,1.01476,4.0317,79.61,-0.1979,-0.0411,0.1568,1132.8049,0.125453,-437.936283,-437.928239,-437.927295,-437.969146,29.933,-1657.076193989,-1666.2491205511,-1675.139040554,-1547.9354361461 -gdb_32296,CNc1cnc[nH]c1=O,2.73753,1.52482,0.9863,0.395,78.39,-0.1951,-0.0215,0.1736,1147.7333,0.126918,-434.13653,-434.128451,-434.127507,-434.169423,29.829,-1621.857878873,-1631.008215111,-1639.898135114,-1512.375756134 -gdb_32297,CNC1=CN=COC1=N,2.78596,1.52111,0.99034,1.1932,79.58,-0.196,-0.031,0.1649,1145.8025,0.125701,-434.099664,-434.091381,-434.090437,-434.133032,30.268,-1598.724132079,-1607.746456481,-1616.636376484,-1489.540076115 -gdb_32298,CNc1cncoc1=O,2.80768,1.52538,0.99513,2.6581,74.24,-0.2098,-0.0443,0.1655,1126.0029,0.113593,-454.001446,-453.993362,-453.992418,-454.034508,29.205,-1549.362391612,-1557.621037561,-1565.917961559,-1446.723882027 -gdb_32299,CNc1c(=O)[nH]ccn1,2.74069,1.56467,1.00225,1.1999,78.73,-0.1936,-0.0249,0.1687,1136.045,0.126694,-434.138178,-434.129909,-434.128965,-434.17184,30.087,-1622.892013705,-1631.923123233,-1640.813043236,-1513.892445387 -gdb_32300,CNC1=NC=COC1=N,2.79545,1.5583,1.00682,0.1096,79.49,-0.1985,-0.0347,0.1638,1133.9215,0.125757,-434.099702,-434.091386,-434.090442,-434.133344,30.222,-1598.747977421,-1607.749594026,-1616.639514029,-1489.735858923 -gdb_32301,CNc1c(=O)occn1,2.81351,1.56372,1.01143,2.0077,74.41,-0.2116,-0.0487,0.1629,1114.229,0.113596,-454.000508,-453.992353,-453.991408,-454.034011,29.217,-1548.77378817,-1556.98788098,-1565.284177469,-1446.412010054 -gdb_32302,COc1ccc[nH]c1=O,2.70504,1.54739,0.99053,4.0408,77.3,-0.1987,-0.0215,0.1772,1145.0793,0.126214,-437.945227,-437.937481,-437.936536,-437.977533,29.447,-1662.6886344851,-1672.048558729,-1680.937851223,-1553.1983541291 -gdb_32303,COC1=CC=COC1=N,2.75938,1.54247,0.99568,3.4827,78.61,-0.199,-0.0308,0.1682,1142.4745,0.125101,-437.904215,-437.896358,-437.895414,-437.936718,29.686,-1636.9532353771,-1646.2435061221,-1655.133426125,-1527.586574294 -gdb_32304,COc1cccoc1=O,2.77955,1.54756,1.00042,5.0459,73.15,-0.217,-0.0431,0.1739,1122.5288,0.112982,-457.80838,-457.800692,-457.799748,-457.84076,28.651,-1589.0868488571,-1597.5946158791,-1605.8915398771,-1486.3805683 -gdb_32305,COC1=CN=CNC1=N,2.68849,1.57882,1.00103,1.7029,78.03,-0.2021,-0.0223,0.1798,1134.2065,0.12671,-434.091526,-434.083743,-434.082799,-434.123891,29.432,-1593.617463837,-1602.9535427391,-1611.8434627421,-1483.804016346 -gdb_32306,COc1cnc[nH]c1=O,2.70961,1.57877,1.00392,1.9848,72.44,-0.2211,-0.0324,0.1887,1115.2255,0.114754,-453.99947,-453.991877,-453.990932,-454.031739,28.221,-1548.122433828,-1556.689186696,-1564.985483185,-1444.9863096061 -gdb_32307,COC1=CN=COC1=N,2.76376,1.57392,1.00928,1.5429,73.68,-0.2206,-0.0423,0.1784,1112.6592,0.113624,-453.961527,-453.953811,-453.952866,-453.99398,28.556,-1524.312859841,-1532.802429102,-1541.098725591,-1421.292197275 -gdb_32308,COc1cncoc1=O,2.78416,1.57826,1.01378,3.3479,68.28,-0.2391,-0.0553,0.1837,1093.1325,0.101453,-473.864532,-473.856968,-473.856023,-473.896891,27.564,-1475.718562881,-1483.414960766,-1491.11826125,-1379.376478602 -gdb_32309,COC1=NC=CNC1=N,2.70412,1.62036,1.01971,3.1794,78.88,-0.1953,-0.0266,0.1686,1121.2837,0.126252,-434.095224,-434.087291,-434.086347,-434.127751,29.852,-1595.937992119,-1605.179944671,-1614.069864674,-1486.226201086 -gdb_32310,COc1c(=O)[nH]ccn1,2.7204,1.62055,1.02209,3.2572,73.33,-0.214,-0.0377,0.1763,1102.6796,0.114427,-454.002597,-453.994891,-453.993947,-454.034971,28.562,-1550.084654471,-1558.580498822,-1566.87742282,-1447.014418694 -gdb_32311,COC1=NC=COC1=N,2.78603,1.61162,1.0276,2.1371,74.22,-0.2178,-0.047,0.1708,1100.1517,0.113362,-453.963265,-453.955447,-453.954503,-453.995897,28.738,-1525.403470483,-1533.829033826,-1542.125957824,-1422.4951320281 -gdb_32312,COc1c(=O)occn1,2.8008,1.61753,1.03202,3.4688,69.03,-0.2351,-0.0611,0.174,1080.7829,0.101239,-473.864863,-473.857221,-473.856277,-473.897329,27.734,-1475.9262683601,-1483.573720543,-1491.277648536,-1379.6513275441 -gdb_32313,c1cc(c(=O)[nH]c1)CO,2.66573,1.47296,0.95431,2.2831,75.8,-0.2103,-0.0298,0.1805,1164.3308,0.126221,-437.95405,-437.946061,-437.945117,-437.986855,29.87,-1668.2251463921,-1677.432585949,-1686.322505952,-1559.0479930271 -gdb_32314,OCC1=CC=COC1=N,2.71972,1.46551,0.95796,1.5373,77.19,-0.209,-0.0393,0.1697,1162.8248,0.125143,-437.913233,-437.90515,-437.904206,-437.946109,30.159,-1642.6121115391,-1651.7605652501,-1660.650485253,-1533.4795113131 -gdb_32315,c1cc(c(=O)oc1)CO,2.73728,1.47171,0.9628,3.0799,71.78,-0.2302,-0.051,0.1792,1142.2001,0.112963,-457.817172,-457.809237,-457.808293,-457.850017,29.116,-1594.6039079851,-1602.9566802841,-1611.253604282,-1492.1894191131 -gdb_32316,c1c(c(=O)[nH]cn1)CO,2.66996,1.50235,0.96713,0.7121,70.75,-0.2365,-0.0405,0.1961,1134.5878,0.114733,-454.00818,-454.000322,-453.999378,-454.040992,28.684,-1553.588037218,-1561.988500201,-1570.285424199,-1450.792650383 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-gdb_32321,OCC1=NC=COC1=N,2.74493,1.52514,0.98632,4.0463,73.6,-0.2388,-0.0723,0.1665,1119.7831,0.11324,-453.961293,-453.953503,-453.952558,-453.993926,28.98,-1524.1660227351,-1532.6091563301,-1540.905452819,-1421.258311789 -gdb_32322,c1coc(=O)c(n1)CO,2.7969,1.5027,0.98342,1.2401,68.63,-0.2483,-0.0741,0.1742,1110.1941,0.100698,-473.85454,-473.846714,-473.84577,-473.887388,28.294,-1469.448492953,-1476.98048348,-1484.684411473,-1373.413260575 -gdb_32323,CCc1c[nH]c(=O)n1C,2.9412,1.28819,0.97008,3.7821,78.62,-0.1846,0.0415,0.2261,1241.1884,0.159771,-419.276941,-419.267524,-419.266579,-419.311294,34.142,-1858.2285965021,-1869.205611439,-1879.873891948,-1729.914301164 -gdb_32324,CCC1=COC(=N)N1C,2.94926,1.30539,0.97666,3.5914,79.58,-0.1835,0.0342,0.2177,1238.344,0.159154,-419.239151,-419.229776,-419.228832,-419.273645,33.94,-1834.5150313921,-1845.518401707,-1856.1873097251,-1706.289214823 -gdb_32325,CCc1coc(=O)n1C,2.97144,1.29605,0.97706,5.0773,74.22,-0.2072,0.0264,0.2336,1220.5119,0.147446,-439.148743,-439.139649,-439.138705,-439.183014,32.554,-1790.0541362151,-1800.3452838151,-1810.4211958281,-1668.425949272 -gdb_32326,CN1C(=N)OC=C1CN,2.99964,1.32218,0.98017,4.5387,76.7,-0.1834,0.0262,0.2096,1204.5308,0.148783,-435.281529,-435.272465,-435.271521,-435.315355,33.219,-1712.50343645,-1722.812781811,-1732.888693824,-1590.235817836 -gdb_32327,CN1C(=N)OC=C1CO,3.24809,1.22651,0.90571,2.4359,72.26,-0.1894,0.0279,0.2174,1239.0624,0.135661,-455.157644,-455.148519,-455.147575,-455.19202,32.57,-1647.03542248,-1656.417937048,-1665.900853056,-1531.850497949 -gdb_32328,Cn1c(c[nH]c1=O)CO,3.25885,1.21335,0.90019,2.5239,71.21,-0.1908,0.0356,0.2264,1238.1168,0.136427,-455.196137,-455.187039,-455.186095,-455.230146,32.69,-1671.190126417,-1680.589583728,-1690.072499736,-1555.774906083 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-gdb_32333,Cn1c(coc1=O)OC,3.09725,1.36075,1.00893,4.9919,67.19,-0.2095,0.0292,0.2387,1147.0426,0.123197,-475.057735,-475.048675,-475.047731,-475.092434,31.143,-1596.6125642941,-1605.147314203,-1614.0372342061,-1488.3678893031 -gdb_32334,CCc1ccc(=O)[nH]c1,4.48684,0.97063,0.8502,4.3189,84.06,-0.2099,-0.0357,0.1743,1369.6582,0.149687,-402.030212,-402.021988,-402.021044,-402.063441,31.13,-1852.350719699,-1863.1884276381,-1873.264339651,-1730.32469205 -gdb_32335,CCc1c[nH]c(=O)cn1,4.57284,1.00779,0.87571,3.9792,80.65,-0.2237,-0.0583,0.1654,1320.8874,0.137695,-418.074363,-418.066273,-418.065328,-418.107456,30.275,-1731.451698214,-1741.4843121061,-1750.9666006051,-1615.717703308 -gdb_32336,CCc1c[nH]c(=O)nc1,4.56024,0.99374,0.87348,6.0827,79.32,-0.2304,-0.0555,0.1749,1328.2353,0.137873,-418.080256,-418.072117,-418.071173,-418.113644,30.105,-1735.1496087511,-1745.151474702,-1754.63439071,-1619.6007290001 -gdb_32337,CCC1=COC(=N)C=C1,4.47896,0.99008,0.86308,3.6009,85.81,-0.2084,-0.0439,0.1645,1361.7283,0.148629,-401.98982,-401.981487,-401.980543,-402.023137,31.429,-1827.0043761711,-1837.773685629,-1847.849597642,-1705.0335693141 -gdb_32338,CCC1=COC(=N)C=N1,4.55633,1.02803,0.8901,2.7184,82.06,-0.2256,-0.0664,0.1592,1312.3058,0.13667,-418.03522,-418.027014,-418.026069,-418.068471,30.531,-1706.8891134271,-1716.848936275,-1726.3312247741,-1591.254264943 -gdb_32339,CCC1=COC(=N)N=C1,4.5424,1.01312,0.88644,4.7449,80.91,-0.2273,-0.0657,0.1616,1321.1335,0.136889,-418.039488,-418.03122,-418.030275,-418.073201,30.344,-1709.5673218391,-1719.488239129,-1728.9705276281,-1594.222382513 -gdb_32340,CCc1ccc(=O)oc1,4.53105,0.98558,0.86195,4.8929,79.7,-0.2311,-0.0563,0.1747,1340.4964,0.136456,-421.893993,-421.885826,-421.884882,-421.927239,30.412,-1779.1430097231,-1789.127932931,-1798.6108489391,-1663.86521386 -gdb_32341,CCc1coc(=O)cn1,4.61685,1.02257,0.88844,3.4967,76.23,-0.2469,-0.0812,0.1656,1292.0846,0.124458,-437.936587,-437.928551,-437.927607,-437.969735,29.537,-1657.266956725,-1666.4449033591,-1675.3348233621,-1548.305038947 -gdb_32342,CCc1cnc(=O)oc1,4.58738,1.00798,0.88483,6.0601,75.01,-0.2546,-0.0766,0.178,1301.0895,0.124431,-437.943385,-437.935245,-437.934301,-437.976988,29.533,-1661.5327629071,-1670.645448605,-1679.5353686081,-1552.856361724 -gdb_32343,CNc1ccc(=O)[nH]c1,4.78859,1.00618,0.83712,5.2852,81.83,-0.186,-0.0322,0.1538,1333.7075,0.138392,-418.068279,-418.060211,-418.059266,-418.100883,30.909,-1727.633933458,-1737.680352548,-1747.162641047,-1611.593086651 -gdb_32344,CNc1c[nH]c(=O)cn1,4.89344,1.03944,0.86681,4.8857,79.67,-0.1893,-0.0563,0.133,1285.2022,0.126079,-434.114427,-434.106208,-434.105263,-434.147801,30.216,-1607.988047446,-1617.050532424,-1625.939824918,-1498.807756536 -gdb_32345,CNc1c[nH]c(=O)nc1,4.80949,1.01731,0.87607,6.7416,77.11,-0.2088,-0.0544,0.1544,1289.1528,0.126455,-434.114978,-434.10689,-434.105946,-434.148265,29.719,-1608.333804905,-1617.4784935621,-1626.368413565,-1499.098920712 -gdb_32346,CNC1=COC(=N)C=C1,4.73408,1.0314,0.85262,4.5438,83.3,-0.1885,-0.0397,0.1488,1323.2501,0.137369,-418.028137,-418.019967,-418.019023,-418.060902,31.14,-1702.4444671801,-1712.426880352,-1721.90979636,-1586.504649322 -gdb_32347,CNC1=COC(=N)C=N1,4.8915,1.05233,0.88464,3.4707,80.62,-0.1965,-0.0644,0.1321,1277.8932,0.125286,-434.074298,-434.066071,-434.065127,-434.107584,30.228,-1582.806738785,-1591.864203691,-1600.754123694,-1473.571227083 -gdb_32348,CNC1=COC(=N)N=C1,4.95197,1.04664,0.87013,5.7505,78.73,-0.2031,-0.0619,0.1411,1287.4291,0.125586,-434.076814,-434.068702,-434.067758,-434.109997,30.055,-1584.3855514291,-1593.51517987,-1602.4050998731,-1475.0854063 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-gdb_32365,c1c(cnc(=O)[nH]1)CO,4.90173,1.01275,0.84375,6.6452,71.86,-0.2287,-0.053,0.1757,1277.0723,0.114228,-454.000231,-453.992212,-453.991268,-454.03386,28.887,-1548.599968177,-1556.899402211,-1565.196326209,-1446.3172561951 -gdb_32366,OCC1=COC(=N)C=C1,4.6526,1.01892,0.84024,4.6078,78.39,-0.207,-0.0419,0.1651,1306.7177,0.124927,-437.909021,-437.900811,-437.899867,-437.942346,30.254,-1639.9690436311,-1649.037803699,-1657.927723702,-1531.118194946 -gdb_32367,OCC1=COC(=N)C=N1,4.76162,1.03387,0.85823,2.0524,73.92,-0.2293,-0.0701,0.1592,1270.1541,0.113333,-453.954669,-453.946779,-453.945835,-453.987531,29.162,-1520.0094031191,-1528.389785814,-1536.686709812,-1417.245391734 -gdb_32368,OCC1=COC(=N)N=C1,4.86578,1.03542,0.85832,5.8473,73.62,-0.2258,-0.0639,0.162,1269.2144,0.113216,-453.95841,-453.950267,-453.949323,-453.992221,29.137,-1522.3569142881,-1530.578537206,-1538.8754612041,-1420.188408944 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-gdb_32373,CCc1cc([nH]c1)C#N,4.49343,0.88594,0.77947,4.5947,85.56,-0.2276,-0.0211,0.2065,1451.4223,0.1376,-380.935881,-380.927278,-380.926333,-380.970099,31.362,-1781.228849639,-1790.9401789231,-1800.422467422,-1666.45682603 -gdb_32374,CCc1c[nH]c(n1)C#C,4.13694,0.96223,0.81801,3.2686,87.9,-0.2134,-0.0134,0.2,1405.0953,0.136168,-380.889091,-380.880361,-380.879416,-380.922931,32.381,-1751.867703529,-1761.49933917,-1770.981627669,-1636.858481518 -gdb_32375,CCc1c[nH]c(n1)C#N,4.15181,0.96262,0.81897,5.3823,81.2,-0.2424,-0.0383,0.2041,1376.4504,0.125996,-396.992156,-396.983823,-396.982879,-397.025838,30.136,-1667.9377472701,-1676.929323731,-1685.819243734,-1559.2067528041 -gdb_32376,CCc1cc(oc1)C#C,4.60382,0.89374,0.78522,1.3275,88.38,-0.2129,-0.0178,0.1952,1456.4292,0.135063,-384.695935,-384.687207,-384.686263,-384.729814,32.292,-1791.5356849641,-1801.1692031321,-1810.65211914,-1676.91112597 -gdb_32377,CCc1cc(oc1)C#N,4.59624,0.8955,0.78635,5.1817,81.28,-0.2449,-0.0425,0.2024,1426.3812,0.124984,-400.79908,-400.790762,-400.789817,-400.832798,29.992,-1707.6559294251,-1716.65754603,-1725.546838524,-1599.3077154491 -gdb_32378,CCc1coc(n1)C#C,6.45667,0.87005,0.77404,1.3521,83.44,-0.2316,-0.0341,0.1975,1442.4167,0.123521,-400.755344,-400.746848,-400.745903,-400.788924,31.054,-1680.211195801,-1689.101115804,-1697.990408298,-1571.776385583 -gdb_32379,CCc1coc(n1)C#N,6.4469,0.87077,0.77449,5.1965,76.77,-0.2626,-0.0611,0.2016,1413.5084,0.113187,-416.855336,-416.847207,-416.846263,-416.888737,28.966,-1594.3529043851,-1602.5839399381,-1610.8808639361,-1492.183144023 -gdb_32380,CNc1cc([nH]c1)C#C,6.50146,0.8475,0.75511,1.6698,90.54,-0.1772,0.0046,0.1818,1472.9157,0.13613,-380.867915,-380.858955,-380.858011,-380.901378,33.712,-1738.579572945,-1748.066881516,-1757.549797524,-1623.333780041 -gdb_32381,CNc1cc([nH]c1)C#N,6.48896,0.84862,0.75575,5.185,83.56,-0.1973,-0.018,0.1792,1441.812,0.126174,-396.974013,-396.9655,-396.964556,-397.007263,31.312,-1656.552851483,-1665.4314763241,-1674.321396327,-1547.550773129 -gdb_32382,CNc1c[nH]c(n1)C#C,6.2927,0.8894,0.78645,2.8892,86.52,-0.1835,-0.0101,0.1733,1412.6257,0.124731,-396.93106,-396.922351,-396.921407,-396.964404,32.288,-1629.599457406,-1638.355090483,-1647.245010486,-1520.656364898 -gdb_32383,CNc1c[nH]c(n1)C#N,6.31421,0.88967,0.78658,5.7847,79.87,-0.2044,-0.0343,0.1701,1383.4576,0.114568,-413.034668,-413.02636,-413.025415,-413.067811,30.061,-1546.010238534,-1554.128322467,-1562.424618956,-1443.318390684 -gdb_32384,CNc1cc(oc1)C#C,6.74471,0.85534,0.76417,2.2688,86.21,-0.1935,-0.0143,0.1791,1445.92,0.123738,-400.734437,-400.725832,-400.724888,-400.767658,32.089,-1667.091865138,-1675.9133866601,-1684.803306663,-1558.431779189 -gdb_32385,CNc1cc(oc1)C#N,6.72914,0.85627,0.76461,6.0159,79.24,-0.2151,-0.0387,0.1764,1415.9218,0.113616,-416.837956,-416.82975,-416.828806,-416.87099,29.841,-1583.4467979651,-1591.629515325,-1599.926439323,-1481.0467418 -gdb_32386,CNc1coc(n1)C#C,6.55824,0.89579,0.79453,1.7669,81.94,-0.2006,-0.0313,0.1692,1387.7797,0.112223,-416.79794,-416.789489,-416.788545,-416.83113,30.877,-1558.336397821,-1566.365375476,-1574.662299474,-1456.03423306 -gdb_32387,CNc1coc(n1)C#N,6.56735,0.89584,0.79433,5.842,75.42,-0.222,-0.0575,0.1645,1359.9733,0.101851,-432.89845,-432.890342,-432.889398,-432.931475,28.853,-1472.8031560671,-1480.158189056,-1487.8621170491,-1376.774826288 -gdb_32388,COc1cc([nH]c1)C#C,6.61985,0.8641,0.76806,2.5618,85.81,-0.1926,0.0001,0.1927,1430.6339,0.123676,-400.742162,-400.733471,-400.732527,-400.77542,32.398,-1671.939372163,-1680.7069279111,-1689.596847914,-1563.302504047 -gdb_32389,COc1cc([nH]c1)C#N,6.60311,0.86551,0.76896,5.436,78.87,-0.2175,-0.0231,0.1944,1399.492,0.113718,-416.847566,-416.839324,-416.83838,-416.880619,29.981,-1589.477159455,-1597.637286491,-1605.934210489,-1487.0890259611 -gdb_32390,COc1c[nH]c(n1)C#C,4.11026,1.04898,0.84012,2.2689,81.51,-0.1972,-0.0162,0.1811,1307.0111,0.112508,-416.80593,-416.797511,-416.796566,-416.839199,30.838,-1563.350194731,-1571.3992526741,-1579.695549163,-1461.0976031811 -gdb_32391,COc1c[nH]c(n1)C#N,4.13236,1.04915,0.84115,4.2222,74.97,-0.2225,-0.0408,0.1817,1278.9982,0.102368,-432.908924,-432.900926,-432.899982,-432.941963,28.556,-1479.3756853331,-1486.7997443121,-1494.5036723051,-1383.35614068 -gdb_32392,COc1cc(oc1)C#C,6.86437,0.87259,0.77802,1.5421,81.6,-0.2087,-0.0194,0.1893,1403.0537,0.111329,-420.607752,-420.599423,-420.598479,-420.64077,30.73,-1599.8668259681,-1607.9729872301,-1616.269911228,-1497.816919825 -gdb_32393,COc1cc(oc1)C#N,6.84524,0.87363,0.77861,5.6085,74.65,-0.2361,-0.0443,0.1917,1373.2333,0.101215,-436.710506,-436.702585,-436.701641,-436.743337,28.45,-1515.7417144101,-1523.214719091,-1530.918647084,-1419.951838051 -gdb_32394,COc1coc(n1)C#C,4.25746,1.05142,0.8477,0.2095,77.32,-0.2154,-0.0389,0.1764,1284.8309,0.09988,-436.670744,-436.662536,-436.661592,-436.704017,29.469,-1490.7907015521,-1498.08361115,-1505.787539143,-1395.2781841711 -gdb_32395,COc1coc(n1)C#N,4.2689,1.052,0.84854,4.1564,70.87,-0.2417,-0.0657,0.176,1257.8196,0.089539,-452.770461,-452.762626,-452.761681,-452.803514,27.379,-1404.7598451611,-1411.397635363,-1418.507939842,-1315.486649767 -gdb_32396,C#Cc1cc(c[nH]1)CO,6.27805,0.82476,0.74353,1.9041,84.99,-0.203,-0.0037,0.1994,1461.1994,0.124409,-400.750726,-400.742054,-400.74111,-400.784421,32.264,-1677.313359239,-1686.0928376581,-1694.982757661,-1568.950712556 -gdb_32397,c1c(c[nH]c1C#N)CO,6.29274,0.82546,0.74334,3.2829,77.96,-0.2324,-0.0263,0.2061,1430.7818,0.114438,-416.855934,-416.847711,-416.846767,-416.889398,29.857,-1594.728154767,-1602.900204474,-1611.197128472,-1492.5979274721 -gdb_32398,C#Cc1[nH]cc(n1)CO,6.4757,0.86662,0.76799,2.099,80.4,-0.2122,-0.0125,0.1997,1402.4757,0.112489,-416.807941,-416.799332,-416.798388,-416.841818,31.187,-1564.6121153301,-1572.5419465631,-1580.838870561,-1462.741049252 -gdb_32399,c1c(nc([nH]1)C#N)CO,6.47294,0.86848,0.76941,5.0937,73.79,-0.2413,-0.0375,0.2038,1371.295,0.102312,-432.911058,-432.902863,-432.901919,-432.944683,28.938,-1480.7147895391,-1488.015229245,-1495.719157238,-1385.06296516 -gdb_32400,C#Cc1cc(co1)CO,6.67015,0.83059,0.74828,1.283,80.66,-0.218,-0.023,0.195,1437.5422,0.111794,-420.615418,-420.607029,-420.606085,-420.648798,30.844,-1604.677309962,-1612.745820684,-1621.042744682,-1502.854562077 -gdb_32401,c1c(coc1C#N)CO,6.66988,0.83124,0.74824,4.1012,73.66,-0.2496,-0.0473,0.2023,1407.9191,0.101672,-436.718023,-436.710039,-436.709095,-436.751219,28.574,-1520.4586995631,-1527.892171177,-1535.59609917,-1424.897863989 -gdb_32402,C#Cc1nc(co1)CO,6.723,0.87344,0.77676,1.2041,76.18,-0.2313,-0.0347,0.1966,1377.0771,0.099896,-436.673965,-436.665604,-436.66466,-436.707529,29.836,-1492.8119080411,-1500.008808762,-1507.712736755,-1397.4819957791 -gdb_32403,c1c(nc(o1)C#N)CO,6.71596,0.87508,0.77796,5.3093,69.64,-0.2621,-0.0618,0.2003,1347.0991,0.08955,-452.773863,-452.765875,-452.764931,-452.80721,27.746,-1406.8946307791,-1413.436412104,-1420.5473440921,-1317.805923031 -gdb_32404,Cc1c([nH]cc1CO)C,3.06697,1.14692,0.84794,0.5863,83.82,-0.1852,0.0564,0.2415,1372.7464,0.169861,-403.190478,-403.180157,-403.179213,-403.226656,36.474,-1952.5764571791,-1963.8753842331,-1975.137288256,-1819.0299917991 -gdb_32405,Cc1c(occ1CO)C,3.07841,1.15792,0.85482,2.12,79.48,-0.2015,0.0335,0.2351,1350.4618,0.157584,-423.061617,-423.05171,-423.050766,-423.096947,34.955,-1883.9859584251,-1894.6561214611,-1905.3250294791,-1756.6449295461 -gdb_32406,Cc1c(c(c[nH]1)CO)N,3.15534,1.14957,0.85408,1.5321,80.52,-0.172,0.0585,0.2305,1344.1546,0.159019,-419.233631,-419.223471,-419.222526,-419.269237,36.294,-1831.051181712,-1841.5619574621,-1852.230237971,-1703.523155151 -gdb_32407,Cc1c(c(co1)CO)N,2.9672,1.26207,0.93418,3.1421,75.87,-0.205,0.0227,0.2277,1249.5134,0.147871,-439.108083,-439.09888,-439.097936,-439.142033,33.799,-1764.5396202751,-1774.7623693941,-1784.838281407,-1642.7100029431 -gdb_32408,Cc1c(c[nH]c1N)CO,3.09389,1.15125,0.85171,1.13,79.3,-0.1869,0.0605,0.2475,1339.2884,0.159039,-419.235648,-419.225487,-419.224543,-419.271633,36.059,-1832.316867365,-1842.827015606,-1853.495923624,-1705.0266667151 -gdb_32409,Cc1c(coc1N)CO,3.11396,1.16296,0.85966,0.9996,75.42,-0.2038,0.0323,0.2361,1316.6503,0.146564,-439.107937,-439.098088,-439.097144,-439.143544,34.642,-1764.448003961,-1774.265382266,-1784.341294279,-1643.658169042 -gdb_32410,CC1=C([O-])C(C[NH3+])=CO1,3.0249,1.29033,0.94107,3.3206,76.72,-0.1863,0.0276,0.2139,1243.4001,0.148571,-439.11385,-439.105012,-439.104068,-439.147306,33.008,-1768.1584646781,-1778.610254582,-1788.686166595,-1646.0188579001 -gdb_32411,Cc1c(c(c[nH]1)CO)O,3.21072,1.14976,0.85585,1.7607,76.53,-0.1789,0.0542,0.2331,1325.0446,0.146158,-439.112112,-439.101909,-439.100965,-439.148476,35.607,-1767.0678540361,-1776.663094155,-1786.739006168,-1646.75304343 -gdb_32412,Cc1c(c(co1)CO)O,3.22697,1.16029,0.8626,1.7905,72.37,-0.1956,0.0323,0.2278,1302.8566,0.134122,-458.982628,-458.973004,-458.97206,-459.017724,33.81,-1698.0864171751,-1707.156432261,-1716.639348269,-1583.71348929 -gdb_32413,Cc1c(c[nH]c1O)CO,3.09403,1.15957,0.85239,1.1861,75.22,-0.1734,0.0566,0.23,1312.5876,0.146127,-439.113586,-439.103461,-439.102517,-439.149511,35.589,-1767.992802302,-1777.636988123,-1787.712900136,-1647.4025152451 -gdb_32414,CC1=C([O-])OC=C1C[NH3+],2.7326,1.30472,0.97052,13.7415,88.61,-0.1192,-0.022,0.0972,1218.9144,0.146196,-439.048303,-439.038942,-439.037997,-439.082517,34.311,-1727.027132255,-1737.1507349521,-1747.226019456,-1605.363177299 -gdb_32415,CCc1c[nH]c(c1C)C,2.79862,1.19357,0.90754,1.7341,91.13,-0.1864,0.0527,0.2391,1379.4013,0.193616,-367.270871,-367.260488,-367.259544,-367.306506,37.682,-2139.357021065,-2152.3947755581,-2164.842671591,-1992.3548801981 -gdb_32416,CCc1c[nH]c(c1N)C,2.83702,1.21152,0.918,1.2613,87.47,-0.1851,0.0534,0.2385,1345.9241,0.182665,-383.314789,-383.304495,-383.30355,-383.350563,37.366,-2018.3117899831,-2030.516212524,-2042.370485043,-1877.7742468341 -gdb_32417,CCc1c[nH]c(c1O)C,2.882,1.22536,0.92616,1.6254,83.9,-0.1796,0.0515,0.2311,1319.8172,0.170059,-403.193933,-403.183805,-403.18286,-403.228925,36.726,-1954.7445007741,-1966.1645370651,-1977.425813579,-1820.45380972 -gdb_32418,CCc1c[nH]c(c1C)N,2.81672,1.20048,0.91203,1.1019,86.65,-0.1868,0.0574,0.2442,1346.0098,0.182792,-383.316202,-383.305969,-383.305024,-383.351564,37.277,-2019.1984602,-2031.4411607901,-2043.295433309,-1878.402383343 -gdb_32419,CCc1c[nH]c(c1O)N,2.91325,1.22482,0.92867,0.6,79.25,-0.1795,0.0555,0.235,1289.7508,0.159219,-419.238299,-419.228245,-419.227301,-419.273593,36.282,-1833.980393724,-1844.5576854281,-1855.2265934461,-1706.256584355 -gdb_32420,CCc1c[nH]c(c1C)O,2.82434,1.21269,0.91426,0.7813,82.52,-0.1746,0.058,0.2325,1317.4731,0.169891,-403.194383,-403.184234,-403.18329,-403.22955,36.804,-1955.0268798241,-1966.4337384261,-1977.695642449,-1820.8460028451 -gdb_32421,CCc1c[nH]c(c1N)O,2.85708,1.22801,0.92419,0.5109,78.79,-0.1734,0.0611,0.2345,1286.6524,0.160006,-419.240926,-419.231411,-419.230467,-419.275219,35.655,-1835.628859867,-1846.544378922,-1857.21328694,-1707.276913989 -gdb_32422,CCc1c[nH]c(c1O)O,2.89531,1.24706,0.93162,1.2027,75.05,-0.1742,0.0578,0.232,1259.6503,0.146919,-439.11539,-439.105841,-439.104897,-439.149436,35.403,-1769.124828538,-1779.1304595431,-1789.206371556,-1647.35545207 -gdb_32423,CCc1coc(c1C)C,2.83794,1.19765,0.9132,0.8117,86.64,-0.2024,0.0306,0.233,1358.362,0.181334,-387.142575,-387.13255,-387.131606,-387.177786,36.151,-2071.1210648961,-2083.494914867,-2095.349814895,-1930.5904243461 -gdb_32424,CCc1coc(c1N)C,2.92198,1.20141,0.91997,1.5416,83.59,-0.1854,0.0339,0.2193,1330.8625,0.170442,-403.186414,-403.176528,-403.175584,-403.221239,35.938,-1950.0262606031,-1961.5981540721,-1972.860058095,-1815.6307755461 -gdb_32425,CCc1coc(c1O)C,2.93548,1.22584,0.93142,1.673,79.69,-0.1956,0.0286,0.2242,1299.7818,0.157826,-423.064252,-423.054516,-423.053572,-423.098928,35.06,-1885.6394446401,-1896.416911715,-1907.085819733,-1757.888024875 -gdb_32426,CCc1coc(c1C)N,2.85111,1.20919,0.91978,0.4905,82.69,-0.2002,0.0313,0.2315,1323.5593,0.170297,-403.188902,-403.178951,-403.178007,-403.224184,35.874,-1951.5875029951,-1963.118608379,-1974.380512402,-1817.478789551 -gdb_32427,CCc1coc(c1N)N,2.9251,1.23241,0.93255,1.0122,79.54,-0.1857,0.034,0.2197,1286.3281,0.160176,-419.23459,-419.225208,-419.224264,-419.268455,35.215,-1831.6529628431,-1842.651940595,-1853.3208486131,-1703.0324431131 -gdb_32428,CCc1coc(c1O)N,2.94578,1.23593,0.93229,0.6683,75.98,-0.1793,0.0394,0.2187,1268.5274,0.146943,-439.108467,-439.098931,-439.097987,-439.142905,34.811,-1764.7805837311,-1774.794372353,-1784.870284366,-1643.257190791 -gdb_32429,CCc1coc(c1N)O,2.94825,1.21744,0.92771,0.3904,75.28,-0.1835,0.0347,0.2182,1271.4795,0.146914,-439.109232,-439.099635,-439.098691,-439.143779,34.751,-1765.2606281161,-1775.236138689,-1785.312050702,-1643.805633657 -gdb_32430,Cc1c([nH]cc1NC)C,3.06619,1.18229,0.86874,1.3122,88.61,-0.1651,0.0592,0.2243,1380.5571,0.18207,-383.309551,-383.299139,-383.298195,-383.344995,37.571,-2015.024897841,-2027.1552743201,-2039.010174348,-1874.280276722 -gdb_32431,Cc1c(c(c[nH]1)NC)N,3.13794,1.18434,0.87465,1.4744,84.89,-0.1672,0.0599,0.2271,1352.5886,0.171451,-399.35295,-399.342839,-399.341894,-399.387627,37.116,-1893.653989588,-1905.0840660231,-1916.345342537,-1758.805443033 -gdb_32432,Cc1c(c(c[nH]1)NC)O,3.04112,1.21478,0.92695,2.6084,80.64,-0.1761,0.0463,0.2224,1297.7105,0.159392,-419.23145,-419.221663,-419.220719,-419.266576,35.475,-1829.682584583,-1840.42742119,-1851.096329208,-1701.853353702 -gdb_32433,Cc1c(c[nH]c1N)NC,3.09101,1.1871,0.87259,0.8564,84.16,-0.166,0.0626,0.2287,1347.4066,0.171293,-399.354722,-399.344495,-399.343551,-399.389855,37.11,-1894.765935536,-1906.123220927,-1917.38512495,-1760.203533085 -gdb_32434,CNc1c[nH]c(c1O)N,3.07081,1.21693,0.92896,1.6684,75.96,-0.1784,0.0503,0.2287,1266.9172,0.148776,-435.275801,-435.266261,-435.265317,-435.310488,34.924,-1708.909064898,-1718.919715975,-1728.995627988,-1587.181731533 -gdb_32435,Cc1c(c[nH]c1O)NC,3.09325,1.19697,0.8738,0.8625,79.8,-0.1608,0.0585,0.2193,1320.0815,0.158335,-419.233096,-419.222854,-419.22191,-419.268145,36.717,-1830.715464397,-1841.174784409,-1851.843692427,-1702.837915323 -gdb_32436,CNc1c[nH]c(c1N)O,3.18782,1.19724,0.88163,1.2028,76.8,-0.1677,0.0548,0.2225,1291.6296,0.148068,-435.274797,-435.26508,-435.264136,-435.30895,35.827,-1708.279045862,-1718.178627846,-1728.254539859,-1586.216622691 -gdb_32437,CNc1c[nH]c(c1O)O,3.21694,1.19877,0.88224,0.4978,72.11,-0.164,0.0598,0.2238,1272.8355,0.135403,-455.153632,-455.143978,-455.143034,-455.187775,35.209,-1644.517856372,-1653.568418679,-1663.051334687,-1529.186722244 -gdb_32438,Cc1c(occ1NC)C,3.08149,1.19308,0.87563,1.5762,84.16,-0.1819,0.0388,0.2207,1358.1502,0.169973,-403.182007,-403.172072,-403.171128,-403.216834,35.885,-1947.26082844,-1958.801973968,-1970.063877991,-1812.866598401 -gdb_32439,Cc1c(c(co1)NC)N,3.1566,1.19385,0.88108,2.477,80.63,-0.184,0.0386,0.2227,1330.9582,0.159235,-419.224543,-419.214822,-419.213878,-419.258953,35.472,-1825.34837992,-1836.134632121,-1846.803540139,-1697.069852595 -gdb_32440,Cc1c(coc1N)NC,3.09623,1.20817,0.88103,1.3263,80.49,-0.1668,0.0556,0.2224,1321.1165,0.158984,-419.228312,-419.218448,-419.217504,-419.262927,35.842,-1827.7134613411,-1838.409979755,-1849.078887773,-1699.563573361 -gdb_32441,CNc1coc(c1N)N,3.21311,1.20382,0.88827,0.4273,76.81,-0.1814,0.0426,0.2239,1294.15,0.148938,-435.273832,-435.264504,-435.26356,-435.307601,34.762,-1707.6734996771,-1717.817182662,-1727.893094675,-1585.37011305 -gdb_32442,CNc1coc(c1O)N,3.22124,1.20866,0.88962,1.3837,73.13,-0.1701,0.0515,0.2216,1274.2286,0.135811,-455.148127,-455.138737,-455.137793,-455.182014,34.451,-1641.063419327,-1650.27964401,-1659.762560018,-1525.571642895 -gdb_32443,CNc1coc(c1N)O,3.18207,1.21374,0.89057,0.4524,72.26,-0.1736,0.0531,0.2267,1268.3911,0.135753,-455.150371,-455.140845,-455.1399,-455.184511,34.48,-1642.4715495231,-1651.602432982,-1661.084721481,-1527.138532868 -gdb_32444,Cc1c([nH]cc1OC)C,3.08909,1.21446,0.88622,2.1876,84.48,-0.1803,0.0548,0.2351,1340.9202,0.169519,-403.18489,-403.174568,-403.173624,-403.220932,36.409,-1949.069936887,-1960.3682364321,-1971.630140455,-1815.438130283 -gdb_32445,Cc1c(c(c[nH]1)OC)N,3.16972,1.2168,0.89242,2.0965,80.73,-0.1799,0.0553,0.2352,1312.5662,0.15888,-419.228124,-419.218045,-419.217101,-419.263029,36.059,-1827.595489649,-1838.157093628,-1848.826001646,-1699.627579279 -gdb_32446,Cc1c(c(c[nH]1)OC)O,3.23974,1.2177,0.89503,2.48,76.94,-0.1783,0.055,0.2333,1292.2588,0.146018,-439.10687,-439.096786,-439.095842,-439.142051,35.485,-1763.7784518581,-1773.448365548,-1783.524277561,-1642.721298105 -gdb_32447,Cc1c(c[nH]c1N)OC,3.11367,1.21968,0.89029,1.1326,80.08,-0.1817,0.0583,0.24,1307.9088,0.158795,-419.230194,-419.220096,-419.219152,-419.265587,35.937,-1828.894433279,-1839.4441145871,-1850.113022605,-1701.232747301 -gdb_32448,COc1c[nH]c(c1O)N,3.25803,1.2232,0.89862,1.5538,72.36,-0.1805,0.0595,0.2401,1259.6753,0.135349,-455.151214,-455.141332,-455.140388,-455.186595,34.925,-1643.00053961,-1651.908029865,-1661.390945873,-1528.4462616241 -gdb_32449,Cc1c(c[nH]c1O)OC,3.11569,1.23039,0.89193,0.9025,75.79,-0.1717,0.0593,0.231,1280.5053,0.14582,-439.108594,-439.098448,-439.097504,-439.144541,35.525,-1764.860277374,-1774.491285506,-1784.567197519,-1644.2837955151 -gdb_32450,COc1c[nH]c(c1N)O,3.20632,1.22983,0.89816,1.2114,71.8,-0.1714,0.074,0.2453,1252.8362,0.136153,-455.15434,-455.144983,-455.144039,-455.188112,34.342,-1644.962132744,-1654.1990652241,-1663.6819812321,-1529.398192777 -gdb_32451,COc1c[nH]c(c1O)O,3.26075,1.23184,0.89923,1.6137,68.06,-0.1672,0.0611,0.2284,1233.2506,0.122105,-475.027809,-475.017707,-475.016763,-475.063213,34.788,-1577.83372996,-1585.714615491,-1594.604535494,-1470.0314488141 -gdb_32452,Cc1c(occ1OC)C,3.10326,1.22671,0.89391,0.5441,80.11,-0.1972,0.0338,0.231,1317.9595,0.157548,-423.056426,-423.046675,-423.04573,-423.091267,34.644,-1880.728559206,-1891.496613646,-1902.164894155,-1753.0806784261 -gdb_32453,Cc1c(c(co1)OC)N,3.20206,1.22934,0.89986,1.6063,76.75,-0.1854,0.0359,0.2213,1289.3473,0.146621,-439.099472,-439.089764,-439.08882,-439.134192,34.493,-1759.1361402761,-1769.04199735,-1779.117909363,-1637.789704874 -gdb_32454,Cc1c(c(co1)OC)O,3.26031,1.22832,0.90234,2.1812,72.91,-0.1945,0.0337,0.2282,1270.043,0.134262,-458.977314,-458.967943,-458.966999,-459.011571,33.447,-1694.7518343491,-1703.980609212,-1713.46352522,-1579.852426413 -gdb_32455,Cc1c(coc1N)OC,3.12041,1.24154,0.89947,1.1055,76.41,-0.1766,0.0496,0.2262,1281.5656,0.146395,-439.102932,-439.093111,-439.092166,-439.137992,34.695,-1761.3073214161,-1771.1422699731,-1781.2175544771,-1640.174239074 -gdb_32456,COc1coc(c1N)N,3.19981,1.24186,0.90513,1.3996,72.76,-0.1759,0.0505,0.2264,1254.2155,0.13628,-455.146453,-455.137227,-455.136282,-455.180137,33.88,-1640.0129692611,-1649.33210542,-1658.814393919,-1524.393808502 -gdb_32457,COc1coc(c1O)N,3.2735,1.24177,0.90741,1.9641,69.19,-0.1746,0.0441,0.2187,1234.2551,0.12315,-475.021259,-475.011865,-475.010921,-475.05542,33.474,-1573.7235460101,-1582.048707913,-1590.938627916,-1465.1412711771 -gdb_32458,COc1coc(c1N)O,3.24325,1.2423,0.90659,1.002,68.59,-0.1816,0.0406,0.2222,1230.5681,0.123175,-475.021621,-475.012358,-475.011414,-475.055518,33.326,-1573.9507042681,-1582.35806985,-1591.247989853,-1465.202767059 -gdb_32459,c1c(c(c(o1)N)N)CO,2.97997,1.27383,0.94292,3.0963,71.89,-0.2036,0.0225,0.226,1214.7274,0.13731,-455.15566,-455.146776,-455.145832,-455.189041,33.287,-1645.790444624,-1655.324188861,-1664.807104869,-1529.981148638 -gdb_32460,c1c(c(c([nH]1)N)O)CO,2.9991,1.28955,0.93878,2.0128,72.15,-0.182,0.0432,0.2252,1210.5703,0.137345,-455.165271,-455.156253,-455.155309,-455.198922,33.655,-1651.8214336231,-1661.271091654,-1670.754007662,-1536.181565067 -gdb_32461,c1c(c(c(o1)N)O)CO,3.28155,1.16485,0.86834,0.8851,68.3,-0.1963,0.0313,0.2276,1267.6961,0.124092,-475.031602,-475.022581,-475.021637,-475.065779,32.818,-1580.2138715971,-1588.7730943571,-1597.66301436,-1471.641636908 -gdb_32462,c1c(c(c([nH]1)O)N)CO,3.20102,1.15656,0.8579,0.6125,71.99,-0.1708,0.0558,0.2266,1285.7819,0.135588,-455.154951,-455.145206,-455.144261,-455.189872,35.086,-1645.345540743,-1654.338999731,-1663.82128823,-1530.502608617 -gdb_32463,c1c(c(c(o1)O)N)CO,3.17556,1.1661,0.86921,1.8592,67.87,-0.1891,0.0286,0.2177,1261.5413,0.123754,-475.029258,-475.020033,-475.019088,-475.063382,33.256,-1578.7429905011,-1587.174201425,-1596.063493919,-1470.137497835 -gdb_32464,NC1=C([O-])C(C[NH3+])=CO1,3.04503,1.30449,0.94776,3.4541,73.01,-0.1687,0.033,0.2017,1207.5394,0.137602,-455.157274,-455.148521,-455.147577,-455.190531,32.903,-1646.80324415,-1656.419192066,-1665.902108074,-1530.916137048 -gdb_32465,[NH3+]CC1=COC([O-])=C1O,2.88281,1.40175,1.00347,12.4307,75.22,-0.1187,-0.0087,0.11,1134.7395,0.124574,-474.978895,-474.970628,-474.969684,-475.011546,31.567,-1547.1397547341,-1556.17211928,-1565.062039283,-1437.6099413111 -gdb_32466,c1c(c(c([nH]1)O)O)CO,2.99844,1.30198,0.94394,2.1657,68.09,-0.1706,0.0426,0.2133,1182.0403,0.124393,-475.041667,-475.032769,-475.031825,-475.074907,33.368,-1586.5297496821,-1595.166156049,-1604.056076052,-1477.36953906 -gdb_32467,CCc1c[nH]c(=NC)o1,2.98693,1.11299,0.85692,3.2306,82.08,-0.1816,0.0352,0.2168,1389.9301,0.158279,-419.23662,-419.226752,-419.225808,-419.272666,34.54,-1832.9268061131,-1843.620814491,-1854.289722509,-1705.6748835121 -gdb_32468,CCc1coc(=NC)[nH]1,4.78994,0.88723,0.78901,3.6098,82.09,-0.1826,0.035,0.2175,1503.2528,0.158287,-419.234471,-419.224585,-419.223641,-419.270441,34.59,-1831.5782892721,-1842.261002488,-1852.929910506,-1704.278675987 -gdb_32469,CCc1coc(=NC)o1,4.57152,0.92924,0.81396,3.2908,78.06,-0.2076,0.0238,0.2313,1453.2576,0.146309,-439.108004,-439.098631,-439.097686,-439.143606,32.756,-1764.4900470641,-1774.606119653,-1784.6814041571,-1643.6970746 -gdb_32470,CN=c1[nH]c(co1)CO,6.15171,0.83709,0.74889,2.4311,74.52,-0.189,0.0272,0.2161,1487.0519,0.134951,-455.152152,-455.142613,-455.141669,-455.187586,33.139,-1643.589143052,-1652.711868894,-1662.194784902,-1529.068123043 -gdb_32471,CN=c1[nH]cc(o1)CO,3.07276,1.10034,0.85067,2.1948,74.73,-0.1911,0.0199,0.2111,1342.6605,0.135007,-455.155343,-455.145781,-455.144836,-455.191013,33.124,-1645.591524271,-1654.699817406,-1664.182105905,-1531.218596386 -gdb_32472,CN=c1occ(o1)CO,4.72307,0.92304,0.80861,2.2054,70.52,-0.2174,0.0088,0.2261,1400.9257,0.123005,-475.025723,-475.016668,-475.015724,-475.060815,31.341,-1576.5247461861,-1585.06263364,-1593.952553643,-1468.5266822321 -gdb_32473,CNc1c[nH]c(=NC)o1,3.01149,1.16361,0.87019,3.8253,79.16,-0.171,0.049,0.22,1339.596,0.147282,-435.272698,-435.2631,-435.262156,-435.307731,33.999,-1706.961904471,-1716.936160026,-1727.012072039,-1585.45168922 -gdb_32474,CNc1coc(=NC)[nH]1,5.01562,0.90828,0.79792,4.115,79.03,-0.1784,0.0452,0.2235,1456.0237,0.147377,-435.270481,-435.260892,-435.259948,-435.305624,33.851,-1705.5707170181,-1715.550620154,-1725.626532167,-1584.129527757 -gdb_32475,CNc1coc(=NC)o1,4.67892,0.96573,0.82323,4.0674,75.18,-0.1917,0.0417,0.2334,1401.3449,0.134994,-455.145365,-455.136015,-455.13507,-455.180689,32.48,-1639.3302394691,-1648.571564512,-1658.053853011,-1524.74019347 -gdb_32476,CN=c1[nH]cc(o1)OC,3.14483,1.16062,0.8814,2.5389,74.72,-0.182,0.0426,0.2245,1308.5526,0.134588,-455.146788,-455.137321,-455.136377,-455.181915,32.893,-1640.2231847761,-1649.391091266,-1658.874007274,-1525.5095195041 -gdb_32477,CN=c1[nH]c(co1)OC,5.22653,0.91386,0.81167,3.0686,74.72,-0.1883,0.0387,0.227,1418.2306,0.134549,-455.14215,-455.132706,-455.131762,-455.177325,32.792,-1637.3127980341,-1646.495137231,-1655.978053239,-1522.629253194 -gdb_32478,CN=c1occ(o1)OC,4.83766,0.97442,0.83635,2.6856,70.75,-0.2054,0.0337,0.2391,1364.1048,0.122411,-475.018096,-475.008953,-475.008009,-475.053332,31.258,-1571.7387350431,-1580.2214017051,-1589.1113217081,-1463.831032385 -gdb_32479,CCc1cc([nH]c1)C=O,5.02089,0.84579,0.76503,2.9171,86.25,-0.2238,-0.0426,0.1812,1495.6332,0.148574,-402.015762,-402.007059,-402.006115,-402.049959,31.748,-1843.283214649,-1853.8203457771,-1863.89625779,-1721.864615712 -gdb_32480,CCc1c[nH]c(n1)C=O,3.3812,1.01925,0.82127,5.6106,82.1,-0.2376,-0.0564,0.1812,1389.0816,0.136532,-418.065354,-418.056803,-418.055859,-418.09932,30.853,-1725.7984696331,-1735.5418018761,-1745.024717884,-1610.612290084 -gdb_32481,CCc1cc(oc1)C=O,5.04925,0.85279,0.76729,4.5265,81.62,-0.2415,-0.0564,0.1851,1476.915,0.135669,-421.875359,-421.866815,-421.865871,-421.909413,30.655,-1767.4500070171,-1777.198359332,-1786.6812753401,-1652.679238426 -gdb_32482,CCc1coc(n1)C=O,6.45622,0.85108,0.759,3.7747,76.8,-0.2564,-0.0738,0.1826,1455.9981,0.12394,-437.934535,-437.926136,-437.925192,-437.968539,29.655,-1655.9793082571,-1664.929469124,-1673.819389127,-1547.5545381831 -gdb_32483,CNc1cc([nH]c1)C=O,6.45209,0.83801,0.74685,3.7956,84.61,-0.1917,-0.0396,0.1521,1474.0461,0.137169,-418.053841,-418.045252,-418.044308,-418.087241,31.632,-1718.573958516,-1728.293445417,-1737.776361425,-1603.032608873 -gdb_32484,CNc1c[nH]c(n1)C=O,5.04009,0.91548,0.78159,5.7421,81.92,-0.1996,-0.0515,0.1481,1408.574,0.125128,-434.108739,-434.100229,-434.099285,-434.142174,30.731,-1604.418776254,-1613.2986561131,-1622.188576116,-1495.276763393 -gdb_32485,CNc1cc(oc1)C=O,6.62499,0.84043,0.75064,5.4323,79.84,-0.21,-0.0533,0.1568,1456.3485,0.124303,-437.914125,-437.905703,-437.904759,-437.947467,30.487,-1643.1718495671,-1652.107577727,-1660.99749773,-1534.331668535 -gdb_32486,CNc1coc(n1)C=O,6.67527,0.8724,0.77744,4.6868,75.95,-0.2158,-0.0704,0.1454,1402.092,0.112666,-453.977494,-453.969167,-453.968223,-454.010828,29.491,-1534.332296044,-1542.4384573061,-1550.735381304,-1431.864468907 -gdb_32487,COc1cc([nH]c1)C=O,6.57658,0.85445,0.75987,3.4272,79.68,-0.2116,-0.0445,0.1671,1430.3994,0.124795,-437.927782,-437.919485,-437.918541,-437.960939,30.275,-1651.74173998,-1660.7559067651,-1669.645826768,-1542.785469783 -gdb_32488,COc1c[nH]c(n1)C=O,3.35684,1.12232,0.84558,4.4677,76.36,-0.2182,-0.0569,0.1612,1287.7953,0.112958,-453.983728,-453.975534,-453.97459,-454.017001,29.223,-1538.24418715,-1546.433807109,-1554.730731107,-1435.738081964 -gdb_32489,COc1cc(oc1)C=O,6.73897,0.85743,0.76436,4.5187,75.04,-0.231,-0.0583,0.1726,1412.1854,0.111959,-457.787075,-457.778952,-457.778008,-457.820181,29.086,-1575.7177696121,-1583.952570219,-1592.2494942171,-1473.467060589 -gdb_32490,COc1coc(n1)C=O,4.86346,0.98323,0.82213,3.4054,71.24,-0.2355,-0.0772,0.1583,1308.3487,0.100299,-473.850038,-473.841954,-473.84101,-473.883419,28.059,-1466.6234474351,-1473.99354064,-1481.697468633,-1370.9226773541 -gdb_32491,c1c(c[nH]c1C=O)CO,6.2194,0.81555,0.73625,1.6235,78.64,-0.2288,-0.0476,0.1812,1462.0814,0.125374,-437.936092,-437.927742,-437.926798,-437.969801,30.249,-1656.95633977,-1665.9372485781,-1674.827168581,-1548.346454541 -gdb_32492,c1c(nc([nH]1)C=O)CO,5.18366,0.89031,0.76343,4.8802,74.76,-0.2364,-0.0556,0.1809,1397.1864,0.112848,-453.984443,-453.976028,-453.975084,-454.01833,29.663,-1538.6928560851,-1546.7437965551,-1555.040720553,-1436.5720414251 -gdb_32493,c1c(coc1C=O)CO,6.5017,0.81747,0.7353,3.7369,73.94,-0.2464,-0.0611,0.1853,1447.765,0.112349,-457.794507,-457.786289,-457.785345,-457.828053,29.249,-1580.3814165001,-1588.556603752,-1596.85352775,-1478.406811437 -gdb_32494,c1c(nc(o1)C=O)CO,6.70533,0.85487,0.76181,4.3536,69.73,-0.2559,-0.0742,0.1817,1388.9401,0.100318,-473.853116,-473.844864,-473.84392,-473.886923,28.44,-1468.5549201371,-1475.81959183,-1483.523519823,-1373.1214688901 -gdb_32495,CCc1c[nH]cc1C#C,1.97312,1.69103,0.97346,2.6356,87.83,-0.2037,0.017,0.2207,1219.8825,0.147689,-364.829455,-364.820479,-364.819535,-364.863293,33.874,-1863.049748149,-1873.416196829,-1883.492108842,-1741.6618971531 -gdb_32496,CCc1c[nH]cc1C#N,1.98619,1.70089,0.97847,6.0849,81.6,-0.2306,-0.0049,0.2257,1193.2325,0.137886,-380.937815,-380.929328,-380.928384,-380.971369,31.339,-1782.442452045,-1792.2265723731,-1801.709488381,-1667.25376246 -gdb_32497,CCc1cocc1C#C,1.98156,1.69043,0.97362,0.5949,82.74,-0.2218,-0.0058,0.216,1202.7367,0.13529,-384.695475,-384.686802,-384.685858,-384.729074,32.328,-1791.247030824,-1800.9150619871,-1810.397977995,-1676.4467693101 -gdb_32498,CCc1cocc1C#N,1.99195,1.70139,0.97824,3.7819,76.81,-0.2491,-0.0292,0.2199,1176.7159,0.125259,-400.801336,-400.793076,-400.792132,-400.83477,30.003,-1709.0715897291,-1718.109601856,-1726.999521859,-1600.545163197 -gdb_32499,CNc1c[nH]cc1C#C,2.09567,1.61229,0.91987,2.2092,86.25,-0.1776,0.0195,0.1971,1238.4107,0.136188,-380.868973,-380.86,-380.859056,-380.902463,33.852,-1739.243477467,-1748.722628421,-1758.205544429,-1624.014627306 -gdb_32500,CNc1c[nH]cc1C#N,2.12973,1.59889,0.921,5.7724,79.96,-0.1949,-0.0014,0.1935,1214.1728,0.126358,-396.977574,-396.969079,-396.968135,-397.010828,31.361,-1658.787411032,-1667.6773310351,-1676.567251038,-1549.787842714 -gdb_32501,CNc1cocc1C#C,2.11387,1.60292,0.91945,1.5717,80.99,-0.196,-0.0033,0.1927,1223.0993,0.12386,-400.735463,-400.726827,-400.725882,-400.768783,32.211,-1667.735689372,-1676.537758115,-1685.427050609,-1559.137726814 -gdb_32502,CNc1cocc1C#N,2.14957,1.58782,0.92036,3.7699,75.03,-0.2132,-0.0261,0.1872,1199.4898,0.113757,-416.841473,-416.833224,-416.83228,-416.874627,29.972,-1585.653747118,-1593.809481591,-1602.106405589,-1483.328992033 -gdb_32503,COc1c[nH]cc1C#C,2.20339,1.59283,0.92998,3.4779,81.9,-0.2005,0.0183,0.2188,1212.4075,0.123828,-400.740178,-400.731509,-400.730565,-400.773413,32.475,-1670.694394307,-1679.475755253,-1688.365675256,-1562.0430934841 -gdb_32504,COc1c[nH]cc1C#N,2.21887,1.59433,0.93325,7.1344,75.63,-0.2195,-0.0037,0.2158,1186.0142,0.114052,-416.848526,-416.840357,-416.839412,-416.881528,29.9,-1590.079568095,-1598.285503288,-1606.581799777,-1487.6594316421 -gdb_32505,COc1cocc1C#C,2.21913,1.5887,0.93136,1.5308,76.8,-0.2183,-0.0053,0.213,1195.5475,0.111551,-420.605961,-420.597645,-420.596701,-420.639016,30.765,-1598.742957349,-1606.857276228,-1615.154200226,-1496.716269039 -gdb_32506,COc1cocc1C#N,2.23467,1.58913,0.93425,4.9883,70.84,-0.2388,-0.0291,0.2097,1169.8798,0.101532,-436.711613,-436.703717,-436.702773,-436.744479,28.432,-1516.4363668731,-1523.925059279,-1531.628987272,-1420.668453329 -gdb_32507,C#Cc1c[nH]cc1CO,2.17115,1.50548,0.89396,1.3422,80.76,-0.203,0.0167,0.2197,1234.4289,0.124018,-400.748641,-400.739772,-400.738828,-400.782857,32.654,-1676.005002974,-1684.66086212,-1693.550782123,-1567.96928848 -gdb_32508,c1c(c(c[nH]1)C#N)CO,2.20178,1.49835,0.89657,4.958,74.57,-0.2297,-0.0055,0.2242,1208.3078,0.114153,-416.856936,-416.848536,-416.847592,-416.890847,30.15,-1595.3569187851,-1603.4178993991,-1611.714823397,-1493.5071880131 -gdb_32509,C#Cc1cocc1CO,2.1891,1.49849,0.89451,1.637,75.78,-0.2213,-0.0059,0.2154,1218.6667,0.111552,-420.614041,-420.605478,-420.604534,-420.647834,31.148,-1603.813230069,-1611.7725542251,-1620.069478223,-1502.249643401 -gdb_32510,c1c(c(co1)C#N)CO,2.22217,1.49,0.89692,3.0102,69.9,-0.2485,-0.0297,0.2187,1193.0585,0.101469,-436.719776,-436.711618,-436.710674,-436.75336,28.846,-1521.5587228401,-1528.883007888,-1536.586935881,-1426.241360758 -gdb_32511,CCc1c[nH]cc1C=O,1.97433,1.55124,0.92648,4.5988,81.92,-0.222,-0.029,0.1929,1261.1644,0.148504,-402.008471,-401.999768,-401.998824,-402.04217,32.038,-1838.70804653,-1849.2451776581,-1859.321089671,-1716.976948111 -gdb_32512,CCc1cocc1C=O,1.97632,1.55462,0.92678,3.2389,76.68,-0.2398,-0.0494,0.1904,1244.9281,0.135736,-421.871932,-421.863374,-421.86243,-421.905711,30.823,-1765.2995336741,-1775.0391008631,-1784.5220168711,-1650.356200108 -gdb_32513,CNc1c[nH]cc1C=O,2.56666,1.301,0.8695,4.7392,80.28,-0.1925,-0.025,0.1675,1287.0736,0.137066,-418.047886,-418.039217,-418.038272,-418.0813,31.941,-1714.837142421,-1724.506428602,-1733.988717101,-1599.304577904 -gdb_32514,CNc1cocc1C=O,2.58873,1.29783,0.87041,3.8074,74.78,-0.2099,-0.0467,0.1633,1271.3822,0.124386,-437.911532,-437.903049,-437.902105,-437.944937,30.64,-1641.5447187301,-1650.442168841,-1659.332088844,-1532.744070765 -gdb_32515,COc1c[nH]cc1C=O,2.57009,1.34797,0.88923,5.6856,75.64,-0.2124,-0.0252,0.1872,1247.0738,0.124774,-437.921956,-437.913557,-437.912613,-437.955223,30.561,-1648.0858725461,-1657.036033413,-1665.925953416,-1539.198628339 -gdb_32516,COc1cocc1C=O,2.58806,1.34544,0.89027,4.2616,70.35,-0.2303,-0.0471,0.1832,1231.3202,0.112114,-457.784891,-457.77669,-457.775746,-457.818135,29.23,-1574.3472899561,-1582.533144861,-1590.8300688591,-1472.183177175 -gdb_32517,c1c(c(c[nH]1)C=O)CO,2.61013,1.25049,0.84992,3.7419,74.82,-0.2213,-0.0301,0.1913,1276.4987,0.12479,-437.927743,-437.919133,-437.918189,-437.961739,30.824,-1651.7172671291,-1660.535023597,-1669.4249436,-1543.287476983 -gdb_32518,c1c(c(co1)C=O)CO,2.63729,1.24611,0.85074,3.2212,69.7,-0.2395,-0.0505,0.189,1261.2815,0.111996,-457.790602,-457.782162,-457.781218,-457.824467,29.632,-1577.9309938551,-1585.9668741091,-1594.2637981071,-1476.1565641631 -gdb_32519,CCc1c[nH]cc1CC,1.69673,1.62985,0.952,1.7247,89.56,-0.1954,0.0518,0.2472,1342.7309,0.194765,-367.263236,-367.253388,-367.252444,-367.298402,36.552,-2134.56598985,-2147.939461658,-2160.387357691,-1987.2695472621 -gdb_32520,CCc1c[nH]cc1CO,1.98295,1.43853,0.89055,0.6205,82.39,-0.1946,0.0544,0.249,1333.7568,0.171127,-403.183041,-403.173345,-403.172401,-403.218391,35.274,-1947.909672746,-1959.600792925,-1970.862696948,-1813.843629914 -gdb_32521,CCc1c[nH]cc1NC,1.95591,1.50559,0.91325,1.3487,86.99,-0.1702,0.0576,0.2278,1340.9627,0.183399,-383.301901,-383.292116,-383.291172,-383.336586,36.374,-2010.224453991,-2022.7482786131,-2034.603178641,-1869.003553541 -gdb_32522,CCc1c[nH]cc1OC,1.93579,1.61466,0.94111,2.3592,82.91,-0.1878,0.0541,0.242,1291.4121,0.171071,-403.177695,-403.168164,-403.16722,-403.212173,35.102,-1944.5550096321,-1956.3496687961,-1967.611572819,-1809.941778952 -gdb_32523,CCc1cocc1CC,1.67573,1.66275,0.95671,0.9724,84.81,-0.2133,0.0265,0.2398,1321.1184,0.182532,-387.131869,-387.12234,-387.121396,-387.166804,34.969,-2064.402953542,-2077.0880479771,-2088.942948005,-1923.6991205081 -gdb_32524,CCc1cocc1CO,1.99383,1.43842,0.89102,2.2742,77.75,-0.2126,0.029,0.2416,1316.9658,0.158847,-423.05112,-423.041753,-423.040809,-423.086021,33.732,-1877.3989964521,-1888.4080143481,-1899.0769223661,-1749.788766212 -gdb_32525,CCc1cocc1NC,1.95823,1.51154,0.91524,1.7959,82.31,-0.1882,0.0341,0.2223,1322.6006,0.171294,-403.171355,-403.161971,-403.161027,-403.205709,34.66,-1940.5766025721,-1952.463505559,-1963.725409582,-1805.885560776 -gdb_32526,CCc1cocc1OC,1.94586,1.61446,0.9426,1.0484,78.3,-0.2067,0.0295,0.2362,1273.7216,0.158974,-423.046277,-423.037156,-423.036212,-423.080484,33.32,-1874.359970365,-1885.523355475,-1896.192263493,-1746.314248879 -gdb_32527,CNc1c[nH]cc1CO,2.56051,1.22603,0.83911,0.7755,79.6,-0.1713,0.0622,0.2335,1360.5056,0.159777,-419.220818,-419.211151,-419.210206,-419.256162,35.042,-1823.010908895,-1833.831046582,-1844.499327091,-1695.318474976 -gdb_32528,CNc1c[nH]cc1NC,2.10984,1.45419,0.91364,1.7011,83.47,-0.1742,0.0582,0.2325,1318.6243,0.1721,-399.336106,-399.326321,-399.325377,-399.371411,35.707,-1883.084227992,-1894.718872361,-1905.980776384,-1748.629757089 -gdb_32529,CNc1c[nH]cc1OC,2.48493,1.33295,0.88124,1.7846,80.31,-0.1653,0.0624,0.2277,1326.8969,0.159327,-419.214251,-419.204492,-419.203547,-419.249103,35.106,-1818.890057292,-1829.6524641511,-1840.32074466,-1690.888888945 -gdb_32530,CNc1cocc1CO,1.8797,1.6923,0.93953,2.5657,74.71,-0.2064,0.0231,0.2295,1237.5217,0.148541,-439.092198,-439.083375,-439.082431,-439.125957,32.654,-1754.57163981,-1765.032842349,-1775.108754362,-1632.622168259 -gdb_32531,CNc1cocc1NC,2.56709,1.26543,0.85956,2.636,79.59,-0.1867,0.0442,0.2309,1354.8428,0.159752,-419.207119,-419.197688,-419.196744,-419.241872,34.435,-1814.414663104,-1825.382892915,-1836.051800933,-1686.351371366 -gdb_32532,CNc1cocc1OC,2.51101,1.33002,0.88221,1.6315,75.79,-0.1863,0.0399,0.2262,1310.3923,0.147554,-439.083802,-439.074704,-439.07376,-439.117882,33.127,-1749.303074246,-1759.59171181,-1769.667623823,-1627.555033084 -gdb_32533,COc1c[nH]cc1CO,2.57665,1.26184,0.85614,1.3091,75.54,-0.1869,0.0576,0.2445,1321.8681,0.147342,-439.096484,-439.087009,-439.086065,-439.131702,33.895,-1757.261143384,-1767.313210055,-1777.389122068,-1636.2272074641 -gdb_32534,COc1c[nH]cc1OC,2.58641,1.33841,0.892,2.6864,76.3,-0.1835,0.0572,0.2407,1297.2867,0.146927,-439.085613,-439.076183,-439.075239,-439.120044,33.809,-1750.4394930451,-1760.5197976211,-1770.595709634,-1628.9117075421 -gdb_32535,COc1cocc1CO,2.60344,1.25964,0.85807,2.0886,71.1,-0.2059,0.0321,0.238,1304.8305,0.135199,-458.96447,-458.955431,-458.954487,-458.998989,32.155,-1686.6921087531,-1696.129216604,-1705.612132612,-1571.957108175 -gdb_32536,COc1cocc1OC,2.6116,1.33785,0.89475,0.0562,71.81,-0.2062,0.0336,0.2399,1279.2218,0.135165,-458.954347,-458.945565,-458.94462,-458.988103,31.762,-1680.3398351461,-1689.93821281,-1699.420501309,-1565.1260452011 -gdb_32537,c1c(c(c[nH]1)CO)CO,2.61268,1.17391,0.81823,0.9712,74.99,-0.193,0.0594,0.2525,1353.0336,0.147384,-439.102288,-439.092632,-439.091688,-439.138594,34.066,-1760.90320562,-1770.841693162,-1780.917605175,-1640.5519994921 -gdb_32538,c1c(c(co1)CO)CO,2.6456,1.17053,0.81978,3.5934,70.57,-0.2115,0.0321,0.2436,1336.7221,0.135024,-458.969907,-458.960606,-458.959662,-459.005196,32.56,-1690.1038751861,-1699.376575679,-1708.859491687,-1575.852056538 -gdb_32539,CCc1c[nH]ccc1=O,2.81626,1.40878,1.0099,6.1054,82.37,-0.2126,-0.0098,0.2028,1186.5701,0.149786,-402.017869,-402.009605,-402.008661,-402.050769,31.495,-1844.6053761121,-1855.4179836911,-1865.493895704,-1722.372898002 -gdb_32540,CCC1=CNC=NC1=N,2.83948,1.42799,1.02299,5.5649,83.42,-0.206,-0.0144,0.1916,1175.0604,0.150399,-398.176434,-398.168149,-398.167205,-398.209405,31.408,-1783.231230858,-1794.0300332391,-1804.105945252,-1660.683115721 -gdb_32541,CCc1c[nH]cnc1=O,2.88836,1.43459,1.03179,6.9485,77.73,-0.2308,-0.022,0.2088,1151.9174,0.138023,-418.074246,-418.066109,-418.065165,-418.107217,30.387,-1731.3782796611,-1741.38140063,-1750.864316638,-1615.567728657 -gdb_32542,CCc1coccc1=O,2.82547,1.41568,1.01433,3.314,77.29,-0.2358,-0.035,0.2007,1166.9079,0.13704,-421.881357,-421.873288,-421.872344,-421.914231,30.207,-1771.2138059991,-1781.260225089,-1790.743141097,-1655.702576788 -gdb_32543,CCC1=COC=NC1=N,2.8476,1.43482,1.02715,2.7767,78.19,-0.2351,-0.0291,0.2059,1155.7367,0.13777,-418.044542,-418.036489,-418.035545,-418.077445,30.065,-1712.738752325,-1722.79458405,-1732.2775000581,-1596.885530709 -gdb_32544,CCc1cocnc1=O,2.89672,1.43997,1.03526,4.4129,72.69,-0.2526,-0.0446,0.208,1133.4536,0.125207,-437.940064,-437.932085,-437.931141,-437.973047,29.238,-1659.4488055181,-1668.662520165,-1677.5524401681,-1550.383348755 -gdb_32545,CNc1c[nH]ccc1=O,2.68053,1.50643,0.97194,5.3953,82.45,-0.1807,-0.0053,0.1754,1177.7976,0.138281,-418.066019,-418.057747,-418.056803,-418.098899,31.295,-1726.215763118,-1736.134170372,-1745.61708638,-1610.348108795 -gdb_32546,CNC1=CNC=NC1=N,3.06036,1.44388,1.00989,5.6153,83.22,-0.1842,-0.0027,0.1815,1149.8999,0.13914,-414.213387,-414.205169,-414.204224,-414.246266,31.015,-1657.815399591,-1667.767064822,-1677.249353321,-1541.586927593 -gdb_32547,CNc1c[nH]cnc1=O,3.13179,1.45084,1.01718,7.05,77.73,-0.1982,-0.0142,0.1839,1126.9367,0.126747,-434.112477,-434.104379,-434.103435,-434.145401,30.049,-1606.764404896,-1615.902818463,-1624.792738466,-1497.301734936 -gdb_32548,CNc1coccc1=O,2.68298,1.51878,0.97721,2.8054,77.14,-0.2017,-0.0307,0.171,1157.5611,0.125524,-437.928421,-437.920333,-437.919388,-437.961261,30.047,-1652.1427182311,-1661.288034397,-1670.177326891,-1542.987527681 -gdb_32549,CNC1=COC=NC1=N,2.76008,1.5273,0.99034,2.5144,77.85,-0.2003,-0.0239,0.1764,1145.1873,0.126177,-434.092449,-434.084315,-434.083371,-434.12541,30.025,-1594.196654644,-1603.312477887,-1612.20239789,-1484.757202517 -gdb_32550,CNc1cocnc1=O,2.78474,1.53041,0.99476,4.4271,72.42,-0.2137,-0.0395,0.1743,1125.4096,0.113702,-453.987763,-453.979729,-453.978784,-454.020759,29.118,-1540.776185965,-1549.066207364,-1557.362503853,-1438.096260786 -gdb_32551,COc1c[nH]ccc1=O,2.63793,1.56068,0.98672,6.9521,76.69,-0.2011,-0.0084,0.1927,1147.1117,0.125899,-437.926738,-437.918811,-437.917867,-437.959193,30,-1651.086620584,-1660.3329656991,-1669.222885702,-1541.6898390691 -gdb_32552,COC1=CNC=NC1=N,2.72572,1.56836,1.0019,6.4872,77.83,-0.1971,-0.0044,0.1927,1133.5143,0.126463,-434.085901,-434.077936,-434.076992,-434.118486,29.905,-1590.087725712,-1599.3095979761,-1608.199517979,-1480.412330201 -gdb_32553,COc1c[nH]cnc1=O,2.74377,1.57443,1.00682,8.0221,72.02,-0.2196,-0.0167,0.2029,1113.0451,0.114198,-453.983747,-453.975974,-453.97503,-454.016235,28.837,-1538.256109821,-1546.709911069,-1555.006835067,-1435.25741007 -gdb_32554,COC1=COC=CC1=N,2.62207,1.57679,0.99088,2.9084,77.21,-0.209,-0.0194,0.1896,1144.7418,0.125612,-437.891867,-437.884077,-437.883133,-437.92428,29.475,-1629.2047542451,-1638.537068093,-1647.426988096,-1519.781617352 -gdb_32555,COc1coccc1=O,2.64117,1.57614,0.99334,4.2983,71.6,-0.2295,-0.0339,0.1956,1125.9454,0.113249,-457.789845,-457.782162,-457.781217,-457.822213,28.606,-1577.4559695421,-1585.966874109,-1594.263170598,-1474.742158877 -gdb_32556,COC1=COC=NC1=N,2.72401,1.58475,1.00833,3.8787,72.59,-0.2244,-0.0273,0.1971,1112.7026,0.113931,-453.953456,-453.945768,-453.944824,-453.985921,28.469,-1519.2482347021,-1527.755374215,-1536.052298213,-1416.235102244 -gdb_32557,COc1cocnc1=O,2.74422,1.58863,1.01267,5.6386,66.99,-0.2452,-0.0435,0.2017,1093.0237,0.101455,-473.848949,-473.841361,-473.840416,-473.881411,27.619,-1465.9400901341,-1473.621427803,-1481.3247282871,-1369.662639282 -gdb_32558,c1c[nH]cc(c1=O)CO,2.59605,1.49192,0.953,4.9663,74.95,-0.2124,-0.008,0.2044,1164.6986,0.126184,-437.939685,-437.93158,-437.930636,-437.972547,30.258,-1659.210979607,-1668.3456281201,-1677.235548123,-1550.069594255 -gdb_32559,OCC1=CNC=NC1=N,2.68732,1.49352,0.9657,4.4823,76.1,-0.2058,-0.012,0.1938,1152.4394,0.126762,-434.098825,-434.090702,-434.089758,-434.131709,30.197,-1598.197652028,-1607.3203778701,-1616.210297873,-1488.7098817081 -gdb_32560,c1cocc(c1=O)CO,2.59838,1.50635,0.95919,2.2837,70.06,-0.2366,-0.0336,0.203,1143.9309,0.113359,-457.801997,-457.794075,-457.793131,-457.834827,29.021,-1585.08145891,-1593.442388826,-1601.739312824,-1482.6575574031 -gdb_32561,OCC1=COC=NC1=N,2.68639,1.50845,0.97181,1.9236,71.03,-0.2352,-0.0282,0.207,1131.9509,0.114052,-453.965701,-453.957783,-453.956838,-453.998547,28.917,-1526.9320824071,-1535.29489485,-1543.5911913391,-1424.158030878 -gdb_32562,c1c(c(=O)nco1)CO,2.70321,1.514,0.97632,3.7899,65.49,-0.2535,-0.0435,0.2101,1111.512,0.101523,-473.860728,-473.852902,-473.851958,-473.893618,28.049,-1473.3315186451,-1480.863509172,-1488.5674371651,-1377.322641645 -gdb_32563,CCN1C(=N)OC=C1C,1.98082,1.85788,1.04076,3.4571,79.15,-0.1835,0.0378,0.2213,1176.9423,0.159182,-419.243317,-419.23413,-419.233186,-419.277513,33.923,-1837.129233886,-1848.250575893,-1858.919483911,-1708.716419635 -gdb_32564,CCN1C(=N)OC=C1N,1.99422,1.89913,1.06544,4.1469,75.42,-0.1766,0.0504,0.227,1136.6202,0.148199,-435.287138,-435.278012,-435.277068,-435.321483,33.759,-1716.023134431,-1726.293574234,-1736.369486247,-1594.081192988 -gdb_32565,CCN1C(=N)OC=C1O,2.03346,1.88101,1.05452,3.8539,71.53,-0.181,0.0433,0.2243,1123.078,0.135574,-455.164243,-455.155267,-455.154323,-455.198391,32.945,-1651.176354371,-1660.65236778,-1670.135283788,-1535.848357788 -gdb_32566,CCn1c(c[nH]c1=O)C,1.94552,1.8776,1.03883,3.706,78.07,-0.1838,0.0468,0.2306,1175.8162,0.159639,-419.280511,-419.271142,-419.270198,-419.314995,34.203,-1860.468803632,-1871.475939001,-1882.144847019,-1732.236711973 -gdb_32567,CCn1c(c[nH]c1=O)N,2.0451,1.83694,1.04993,4.5173,74.49,-0.1743,0.0583,0.2326,1142.5939,0.148545,-435.324129,-435.314781,-435.313837,-435.358389,34.157,-1739.23531985,-1749.366452655,-1759.442364668,-1617.240040142 -gdb_32568,CCn1c(c[nH]c1=O)O,2.0822,1.82926,1.04835,4.4686,70.44,-0.1784,0.0508,0.2292,1124.0086,0.135681,-455.20178,-455.192419,-455.191474,-455.236357,33.505,-1674.731159704,-1683.965582148,-1693.4478706471,-1559.672364482 -gdb_32569,CCn1c(coc1=O)C,1.96883,1.87785,1.04535,4.9953,73.79,-0.2063,0.0311,0.2374,1157.0423,0.14731,-439.15255,-439.143529,-439.142585,-439.187113,32.59,-1792.443062978,-1802.780018735,-1812.855930748,-1670.998108663 -gdb_32570,CCn1c(coc1=O)N,2.07523,1.83694,1.05842,5.6215,70.35,-0.196,0.0436,0.2396,1122.3239,0.136479,-455.196418,-455.187581,-455.186637,-455.230268,32.379,-1671.366456446,-1680.929693606,-1690.4126096141,-1555.851462181 -gdb_32571,CCn1c(ccc1C)C,1.88192,1.82646,1.0155,2.0335,90.81,-0.1825,0.0481,0.2306,1256.0892,0.193974,-367.266808,-367.256904,-367.25596,-367.30135,36.76,-2136.807451998,-2150.1457833021,-2162.593679335,-1989.119443794 -gdb_32572,CCn1c(ccc1N)C,1.87729,1.86864,1.01603,1.5799,87.03,-0.1746,0.0534,0.2281,1229.6262,0.182936,-383.31266,-383.30276,-383.301816,-383.347348,36.552,-2016.975823322,-2029.427484409,-2041.282384437,-1875.756805399 -gdb_32573,CCn1c(ccc1O)C,1.95362,1.8317,1.02798,1.0618,82.75,-0.171,0.0611,0.2322,1202.0315,0.170441,-403.191588,-403.181919,-403.180975,-403.226022,35.78,-1953.2729921691,-1964.9810550911,-1976.242959114,-1818.632151093 -gdb_32574,CCn1c(cnc1O)C,1.93844,1.87942,1.03697,2.5986,77.96,-0.1918,0.0517,0.2434,1178.3837,0.159814,-419.262345,-419.253098,-419.252154,-419.296563,33.95,-1849.069475138,-1860.1531666051,-1870.822074623,-1720.670466085 -gdb_32575,CCn1c(ccc1N)N,1.93587,1.85195,1.02929,0.4213,83.11,-0.1688,0.06,0.2287,1196.7621,0.171984,-399.3577,-399.347795,-399.346851,-399.392766,36.311,-1896.634657338,-1908.1940006271,-1919.45590465,-1762.030211784 -gdb_32576,CCn1c(ccc1O)N,1.99354,1.82923,1.02954,0.3764,78.89,-0.1689,0.0648,0.2338,1175.9524,0.159348,-419.236879,-419.227158,-419.226214,-419.271625,35.612,-1833.089330944,-1843.875583145,-1854.544491163,-1705.021646643 -gdb_32577,CCn1c(cnc1O)N,1.99124,1.86556,1.03896,2.1042,74.14,-0.1896,0.055,0.2446,1151.9914,0.148718,-435.307307,-435.298006,-435.297062,-435.341904,33.766,-1728.679363452,-1738.83998918,-1748.915901193,-1606.895554277 -gdb_32578,CCn1c(ccc1O)O,1.94352,1.90482,1.03975,0.2521,74.5,-0.1606,0.0683,0.2289,1149.0526,0.146619,-439.11445,-439.104795,-439.10385,-439.149316,35.038,-1768.534970078,-1778.474085129,-1788.549369633,-1647.28015099 -gdb_32579,CCn1c(ncc1O)C,2.01431,1.81393,1.03598,3.0025,78.26,-0.1895,0.0478,0.2372,1177.8312,0.15925,-419.253484,-419.244016,-419.243071,-419.287864,34.428,-1843.5091178891,-1854.454129867,-1865.122410376,-1715.211765294 -gdb_32580,CCn1c(cnc1O)O,2.03555,1.85831,1.04835,1.8798,70.09,-0.1814,0.0597,0.241,1125.3858,0.136046,-455.184024,-455.174877,-455.173933,-455.218712,33.095,-1663.5891099001,-1672.95781927,-1682.440735278,-1548.599968177 -gdb_32581,CCn1cc(c(c1)C)C,3.07162,1.04945,0.84965,1.728,91.76,-0.1919,0.0532,0.2451,1471.6865,0.19345,-367.265837,-367.255582,-367.254638,-367.301522,37.153,-2136.198140759,-2149.3162164041,-2161.764112437,-1989.227375342 -gdb_32582,CCn1cc(c(c1)N)C,3.14471,1.05517,0.85665,1.6609,88.51,-0.1704,0.0561,0.2264,1434.5153,0.182565,-383.309313,-383.299187,-383.298243,-383.344784,37.034,-2014.875550699,-2027.1853947521,-2039.04029478,-1874.147872323 -gdb_32583,CCn1cc(c(c1)O)C,3.17446,1.05557,0.85658,1.798,84.09,-0.1813,0.0511,0.2324,1412.3847,0.169883,-403.187312,-403.177282,-403.176337,-403.222845,36.167,-1950.5897636851,-1962.0712958581,-1973.332572372,-1816.638555 -gdb_32584,CCn1cc(c(c1)N)N,3.24952,1.0564,0.86439,1.2535,84.98,-0.1666,0.0593,0.2259,1397.0816,0.171882,-399.35308,-399.343093,-399.342149,-399.388608,36.626,-1893.735565758,-1905.2434533091,-1916.505357332,-1759.421029362 -gdb_32585,CCn1cc(c(c1)O)N,3.33884,1.0494,0.86397,3.1653,80.01,-0.1798,0.0451,0.2249,1376.5936,0.159921,-419.232165,-419.222725,-419.221781,-419.266854,35.009,-1830.131253518,-1841.0938357481,-1851.762743766,-1702.0278012041 -gdb_32586,CCn1cc(c(c1)O)O,3.29837,1.06021,0.86804,2.9474,76.13,-0.1823,0.0493,0.2316,1349.1765,0.146419,-439.10802,-439.098248,-439.097304,-439.143496,35.096,-1764.5000872081,-1774.3657837061,-1784.441695719,-1643.62804861 -gdb_32587,CCn1cc(cc1C)C,2.63014,1.20894,0.89789,1.9029,91.65,-0.1869,0.0509,0.2379,1398.5223,0.193672,-367.266469,-367.256353,-367.255409,-367.301684,36.993,-2136.594726447,-2149.800025843,-2162.247921876,-1989.3290318 -gdb_32588,CCn1cc(cc1N)C,2.77113,1.20175,0.91296,1.5972,87.74,-0.1764,0.0586,0.235,1361.3345,0.182749,-383.3117,-383.30161,-383.300665,-383.347078,36.77,-2016.373414682,-2028.705849059,-2040.560121578,-1875.587377969 -gdb_32589,CCn1cc(cc1O)C,2.86988,1.19327,0.90994,1.0744,83.49,-0.1753,0.0646,0.2399,1343.8628,0.170177,-403.191236,-403.181377,-403.180433,-403.226221,36.046,-1953.052109001,-1964.6409452131,-1975.902849236,-1818.757025384 -gdb_32590,CCn1cc(nc1C)C,2.65903,1.23814,0.91454,3.5043,86.96,-0.2019,0.0393,0.2412,1362.6236,0.182298,-383.332052,-383.322091,-383.321146,-383.367446,35.795,-2029.14447785,-2041.5578608881,-2053.412133407,-1888.368481281 -gdb_32591,CCn1cc(nc1O)C,2.88638,1.22463,0.92886,2.2336,78.92,-0.1932,0.0552,0.2485,1308.1858,0.159496,-419.263835,-419.254444,-419.2535,-419.298553,34.234,-1850.004463548,-1860.997793719,-1871.666701737,-1721.9192089951 -gdb_32592,CCn1cc(cc1C)N,2.62515,1.22561,0.90312,1.7583,88.12,-0.1663,0.0531,0.2194,1358.68,0.182705,-383.309798,-383.299793,-383.298849,-383.344798,36.958,-2015.179892564,-2027.5656652061,-2039.420565234,-1874.1566574491 -gdb_32593,CCn1cc(cc1N)N,2.70237,1.22966,0.91875,1.8433,84.12,-0.1621,0.059,0.2211,1321.6461,0.171754,-399.354974,-399.344927,-399.343983,-399.390829,36.707,-1894.924067804,-1906.394304815,-1917.656208838,-1760.814726851 -gdb_32594,CCn1cc(cc1O)N,2.83671,1.2123,0.91488,1.1823,79.82,-0.1603,0.0678,0.2282,1304.7812,0.159269,-419.234354,-419.224608,-419.223664,-419.269103,36.003,-1831.504870719,-1842.275435195,-1852.944343213,-1703.439068945 -gdb_32595,CCn1cc(nc1C)N,2.66818,1.25496,0.91951,3.0517,83.6,-0.1747,0.0407,0.2154,1323.3375,0.171636,-399.379169,-399.369447,-399.368503,-399.413983,35.592,-1910.106648059,-1921.780825495,-1933.042729518,-1775.344070237 -gdb_32596,CCn1cc(nc1O)N,2.81163,1.25562,0.93064,1.888,75.44,-0.17,0.0604,0.2304,1271.1128,0.148571,-435.310571,-435.301281,-435.300337,-435.345204,34.213,-1730.727552828,-1740.895081155,-1750.970993168,-1608.9663339771 -gdb_32597,CCn1cc(cc1C)O,2.6405,1.22547,0.90322,2.0066,83.44,-0.1766,0.0483,0.2249,1332.696,0.170109,-403.187829,-403.178004,-403.17706,-403.222706,36.038,-1950.914185838,-1962.524357356,-1973.786261379,-1816.551331249 -gdb_32598,CCn1cc(cc1N)O,2.69233,1.22697,0.89996,2.3402,79.74,-0.1713,0.0541,0.2254,1310.6149,0.159147,-419.233482,-419.22368,-419.222736,-419.268481,35.828,-1830.957682871,-1841.693106843,-1852.362014861,-1703.048758347 -gdb_32599,CCn1cc(cc1O)O,2.85207,1.2124,0.91464,2.0777,75.23,-0.1683,0.0628,0.2311,1279.0477,0.146518,-439.112079,-439.102407,-439.101463,-439.146864,35.199,-1767.047146239,-1776.9755936371,-1787.05150565,-1645.741498922 -gdb_32600,CCn1cc(nc1C)O,2.68668,1.25658,0.92151,3.2225,79.01,-0.1882,0.0345,0.2227,1296.3729,0.15942,-419.260341,-419.250987,-419.250043,-419.29485,34.291,-1847.811947102,-1858.828495106,-1869.497403124,-1719.595543168 -gdb_32601,CCn1cc(nc1N)O,2.84494,1.23829,0.92036,3.1986,75.27,-0.1771,0.0443,0.2214,1272.7372,0.148741,-435.309623,-435.300472,-435.299528,-435.343631,33.995,-1730.132674296,-1740.387426374,-1750.463338387,-1607.97926232 -gdb_32602,CCn1cc(nc1O)O,2.84429,1.25432,0.93271,2.1045,70.88,-0.1821,0.0552,0.2373,1244.4926,0.13627,-455.19114,-455.182177,-455.181232,-455.225671,32.972,-1668.0544639441,-1677.5386349701,-1687.020923469,-1552.966803308 -gdb_32603,CCn1cc([nH]c1=O)C,2.77435,1.24102,0.91902,3.7354,79.76,-0.1838,0.0443,0.2281,1314.0587,0.159516,-419.281615,-419.272187,-419.271243,-419.316371,34.224,-1861.161573568,-1872.131685906,-1882.800593924,-1733.100164357 -gdb_32604,CCN1C=C(C)OC1=N,3.03031,1.21266,0.93771,3.257,81.13,-0.1815,0.0363,0.2178,1301.9446,0.158854,-419.245885,-419.236528,-419.235584,-419.280812,34.013,-1838.740676998,-1849.7553424751,-1860.424250493,-1710.7865718261 -gdb_32605,CCn1cc(oc1=O)C,2.85805,1.24758,0.93194,4.6484,75.85,-0.2044,0.029,0.2334,1287.8769,0.147148,-439.155401,-439.146316,-439.145372,-439.189957,32.661,-1794.232091137,-1804.5288863181,-1814.604798331,-1672.782744259 -gdb_32606,CCn1cc([nH]c1=O)N,2.78101,1.25666,0.9267,4.4691,75.83,-0.1746,0.054,0.2286,1274.1265,0.148571,-435.324389,-435.315099,-435.314154,-435.358878,34.022,-1739.39847219,-1749.566000517,-1759.641285021,-1617.546892043 -gdb_32607,CCN1C=C(N)OC1=N,2.97156,1.23948,0.94778,3.9581,77.2,-0.1681,0.0523,0.2203,1260.6261,0.147827,-435.289084,-435.279801,-435.278857,-435.323786,33.977,-1717.244266945,-1727.4161878351,-1737.492099848,-1595.526346215 -gdb_32608,CCn1cc(oc1=O)N,2.85638,1.26606,0.93578,5.0244,72.15,-0.1852,0.0478,0.2329,1250.4819,0.136071,-455.199668,-455.190637,-455.189693,-455.234055,32.69,-1673.405860696,-1682.84736111,-1692.330277118,-1558.227838764 -gdb_32609,CCn1cc([nH]c1=O)O,2.80269,1.25275,0.92694,3.1896,71.3,-0.1861,0.0431,0.2292,1250.2778,0.13556,-455.199351,-455.190132,-455.189188,-455.233938,33.237,-1673.206940343,-1682.530469065,-1692.013385073,-1558.1544202111 -gdb_32610,CCN1C=C(O)OC1=N,2.99821,1.2375,0.94731,2.0514,72.36,-0.1777,0.0489,0.2266,1236.5706,0.13497,-455.166379,-455.157142,-455.156198,-455.201389,33.119,-1652.5167135951,-1661.8289471551,-1671.311863163,-1537.72962977 -gdb_32611,CCn1cc(oc1=O)O,2.87655,1.26595,0.93664,3.0477,67.3,-0.196,0.048,0.244,1225.5782,0.123302,-475.077111,-475.068134,-475.06719,-475.111658,31.801,-1608.7711786781,-1617.358011834,-1626.247931837,-1500.431122319 -gdb_32612,CCN1C=CC(=N)N=C1,4.4968,1.03088,0.90638,6.5239,85.9,-0.2031,-0.0171,0.186,1312.0463,0.150124,-398.168569,-398.160304,-398.15936,-398.202103,30.772,-1778.295872573,-1789.107225134,-1799.183137147,-1656.1010450031 -gdb_32613,CCn1ccc(=O)cc1,4.43285,1.00167,0.88454,7.0512,84.04,-0.2105,-0.0087,0.2018,1330.2263,0.14951,-402.009499,-402.001282,-402.000337,-402.042879,30.876,-1839.353125782,-1850.1952262841,-1860.270510788,-1717.4218519921 -gdb_32614,CCn1ccc(=O)nc1,4.54631,1.02598,0.90432,8.0261,79.08,-0.227,-0.0252,0.2018,1291.1199,0.137719,-418.066045,-418.05792,-418.056975,-418.099551,29.858,-1726.232078352,-1736.2427294291,-1745.725017928,-1610.7572446631 -gdb_32615,CCN1C=NC(=N)N=C1,4.5586,1.0531,0.92991,7.5304,80.78,-0.2239,-0.0357,0.1882,1273.6423,0.138202,-414.221334,-414.213113,-414.212168,-414.255312,29.773,-1662.802213614,-1672.7519963181,-1682.234284817,-1547.263374007 -gdb_32616,CCn1cnc(=O)nc1,4.53316,1.05222,0.93442,8.7651,74.09,-0.2435,-0.0433,0.2002,1249.7162,0.125772,-434.120617,-434.112521,-434.111576,-434.154682,28.89,-1611.872328156,-1621.011996741,-1629.901289235,-1503.125645965 -gdb_32617,CCn1ccc(c1)C#C,4.58206,0.90292,0.80558,3.2317,90.59,-0.2009,0.0178,0.2187,1445.628,0.147501,-364.824322,-364.815427,-364.814482,-364.858448,33.302,-1859.828744452,-1870.2460213611,-1880.321305865,-1738.621616048 -gdb_32618,CCn1ccc(c1)C#N,4.61451,0.90275,0.80626,6.8992,83.73,-0.2305,-0.0036,0.2269,1415.202,0.137665,-380.932929,-380.924505,-380.923561,-380.966722,30.832,-1779.376443071,-1789.2000964661,-1798.683012474,-1664.337728137 -gdb_32619,CCn1cc(nc1)C#C,4.64623,0.92295,0.81638,4.6918,85.96,-0.2127,0.0067,0.2194,1411.3563,0.136204,-380.881902,-380.873236,-380.872292,-380.915865,31.882,-1747.356541328,-1757.028337545,-1766.511253553,-1632.424502924 -gdb_32620,CCn1cc(nc1)C#N,4.66102,0.92353,0.81811,8.0532,79.18,-0.2464,-0.0163,0.2301,1380.9451,0.126182,-396.988413,-396.980174,-396.97923,-397.022141,29.549,-1665.588981083,-1674.63954339,-1683.529463393,-1556.886852031 -gdb_32621,CCn1ccc(c1C)C,2.83087,1.24293,0.94794,1.8969,91.08,-0.1867,0.0504,0.2371,1337.7964,0.19354,-367.265438,-367.255211,-367.254267,-367.301333,36.996,-2135.947764668,-2149.083410565,-2161.531306598,-1989.108776141 -gdb_32622,CCn1ccc(c1N)C,2.91794,1.24128,0.94918,1.3735,87.31,-0.1847,0.055,0.2397,1316.2526,0.182668,-383.312068,-383.301915,-383.300971,-383.34782,36.718,-2016.604337994,-2028.8972393041,-2040.752139332,-1876.052989647 -gdb_32623,CCn1ccc(c1O)C,2.94526,1.26944,0.96616,1.017,83.22,-0.1743,0.0579,0.2322,1282.2911,0.169964,-403.190332,-403.180293,-403.179349,-403.225879,36.052,-1952.4848408651,-1963.9607254571,-1975.22262948,-1818.5424173061 -gdb_32624,CCn1ccc(c1C)N,2.85972,1.25329,0.9517,1.4155,87.38,-0.1751,0.0498,0.2249,1304.1202,0.182736,-383.309001,-383.298945,-383.298,-383.344185,36.726,-2014.6797678911,-2027.0335375741,-2038.887810093,-1873.771994432 -gdb_32625,CCn1ccc(c1O)N,2.95166,1.27476,0.96728,1.3056,79.83,-0.1669,0.0503,0.2173,1251.7572,0.15933,-419.232044,-419.22236,-419.221416,-419.266679,35.625,-1830.055324929,-1840.864794963,-1851.533702981,-1701.9179871291 -gdb_32626,CCn1ccc(c1C)O,2.85377,1.26383,0.95689,1.558,83.32,-0.1751,0.0487,0.2237,1276.0031,0.169976,-403.188371,-403.178413,-403.177469,-403.223473,36.061,-1951.2542957161,-1962.781008537,-1974.04291256,-1817.032630652 -gdb_32627,CCn1ccc(c1N)O,2.93831,1.26094,0.95973,0.4633,79.3,-0.176,0.053,0.229,1254.0188,0.159208,-419.233955,-419.224087,-419.223143,-419.269407,35.69,-1831.254494628,-1841.9485030061,-1852.617411024,-1703.629831681 -gdb_32628,CCn1ccc(c1O)O,2.97034,1.28649,0.97325,1.3582,75.15,-0.1716,0.0569,0.2285,1223.1907,0.146838,-439.110625,-439.101198,-439.100254,-439.144924,34.752,-1766.1347481531,-1776.2169352561,-1786.292847269,-1644.524131462 -gdb_32629,CCn1cnc(c1C)C,2.89571,1.25066,0.95604,3.7811,86.45,-0.2018,0.0389,0.2407,1311.8523,0.182468,-383.329046,-383.319087,-383.318143,-383.364409,35.619,-2027.258185796,-2039.6728238521,-2051.52772388,-1886.462736448 -gdb_32630,CCn1cnc(c1O)C,3.02967,1.27483,0.97406,2.956,78.93,-0.1903,0.0475,0.2377,1256.479,0.158814,-419.252293,-419.24251,-419.241566,-419.287636,34.624,-1842.76175467,-1853.509101313,-1864.178009331,-1715.068693242 -gdb_32631,CCn1cnc(c1C)N,2.90741,1.26812,0.96426,3.2878,82.94,-0.1788,0.0393,0.2181,1274.2558,0.171887,-399.376453,-399.366753,-399.365809,-399.411051,35.25,-1908.402333615,-1920.090316249,-1931.352220272,-1773.504213849 -gdb_32632,CCn1cnc(c1O)N,3.03899,1.29447,0.98318,1.8625,74.86,-0.1898,0.0467,0.2366,1219.4928,0.148948,-435.301028,-435.291897,-435.290953,-435.335127,33.527,-1724.739234441,-1735.006536699,-1745.082448712,-1602.642925784 -gdb_32633,CCn1cnc(c1C)O,2.93543,1.27031,0.96494,3.1293,78.86,-0.187,0.0342,0.2212,1250.6561,0.159553,-419.258318,-419.248948,-419.248004,-419.29257,34.164,-1846.542496395,-1857.549004255,-1868.217912273,-1718.164822648 -gdb_32634,CCn1cnc(c1N)O,3.00874,1.27862,0.97492,2.1588,74.77,-0.1895,0.0379,0.2274,1221.7342,0.148766,-435.303498,-435.294215,-435.293271,-435.337888,33.784,-1726.289181671,-1736.461102561,-1746.537014574,-1604.375478133 -gdb_32635,CCn1cnc(c1O)O,3.07703,1.29323,0.98215,2.043,71.1,-0.1766,0.0418,0.2184,1196.1519,0.135649,-455.178483,-455.169141,-455.168197,-455.2128,33.492,-1660.112082531,-1669.3584276461,-1678.841343654,-1544.890134969 -gdb_32636,CCn1ccn(c1=O)C,3.17507,1.26874,0.9844,3.2448,78.88,-0.186,0.0387,0.2246,1247.0621,0.159665,-419.272228,-419.262872,-419.261928,-419.307164,33.516,-1855.271146585,-1866.2864395711,-1876.955347589,-1727.322688994 -gdb_32637,CCn1ccc(c1)C=O,5.03041,0.85503,0.78197,6.0329,84.21,-0.2259,-0.0238,0.2021,1470.8942,0.148081,-402.005821,-401.997088,-401.996144,-402.040337,31.596,-1837.0451476801,-1847.5634535381,-1857.639365551,-1715.8267241141 -gdb_32638,CCn1cc(nc1)C=O,5.07756,0.87343,0.79264,7.5689,79.64,-0.2378,-0.0336,0.2042,1437.528,0.136656,-418.060095,-418.051573,-418.050629,-418.094217,30.326,-1722.498399802,-1732.2599298061,-1741.742845814,-1607.410111657 -gdb_32639,CCc1ccn(c1)CC,3.6952,0.86816,0.80326,1.9844,91.03,-0.1959,0.0487,0.2447,1574.3355,0.19461,-367.260112,-367.250333,-367.249389,-367.295928,35.883,-2132.605651734,-2146.0224216631,-2158.470317696,-1985.717089996 -gdb_32640,CCn1ccc(c1)CO,3.28466,0.95353,0.7989,3.0642,83.27,-0.2019,0.0399,0.2419,1483.8516,0.171454,-403.181272,-403.171843,-403.170898,-403.216533,34.411,-1946.799609325,-1958.6582744071,-1969.919550921,-1812.6777181921 -gdb_32641,CCn1ccc(c1)NC,4.81024,0.84677,0.76809,1.5571,88.72,-0.1643,0.0519,0.2162,1569.6498,0.183152,-383.296372,-383.286602,-383.285658,-383.331954,35.738,-2006.7549567301,-2019.2881939871,-2031.143094015,-1866.096931853 -gdb_32642,CCn1ccc(c1)OC,4.74063,0.86779,0.7864,1.6001,84.27,-0.1803,0.047,0.2273,1521.7725,0.170755,-403.171705,-403.16223,-403.161285,-403.20691,34.448,-1940.796230722,-1952.6260303901,-1963.887306904,-1806.639199085 -gdb_32643,CCc1cn(cn1)CC,4.64062,0.84792,0.77968,3.7156,86.74,-0.2115,0.0366,0.2481,1571.6454,0.183503,-383.323219,-383.313688,-383.312744,-383.358592,34.499,-2023.601690853,-2036.284902761,-2048.139802789,-1882.812516595 -gdb_32644,CCn1cc(nc1)CO,3.40224,0.97319,0.80383,2.3993,78.85,-0.21,0.0388,0.2488,1455.0181,0.159738,-419.242091,-419.232632,-419.231688,-419.277936,33.35,-1836.359907852,-1847.3105674111,-1857.979475429,-1708.981855942 -gdb_32645,CCn1cc(nc1)NC,3.57367,0.9691,0.81252,2.9788,83.86,-0.1754,0.0417,0.2171,1473.8625,0.172152,-399.364807,-399.355356,-399.354412,-399.39972,34.285,-1901.094363801,-1912.938596176,-1924.200500199,-1766.39390937 -gdb_32646,CCn1cc(nc1)OC,5.0704,0.88107,0.79918,2.9473,79.96,-0.1905,0.0339,0.2244,1484.2312,0.159768,-419.239889,-419.230631,-419.229687,-419.274809,33.001,-1834.978133034,-1846.0549219021,-1856.72382992,-1707.019635299 -gdb_32647,CCn1cccc1C#C,2.04961,1.7664,1.02361,1.919,89.77,-0.198,0.0017,0.1996,1176.2742,0.147646,-364.826042,-364.817231,-364.816287,-364.859821,33.126,-1860.908059932,-1871.378047597,-1881.45395961,-1739.483185905 -gdb_32648,CCn1cccc1C#N,2.06313,1.77785,1.03086,4.4046,83.14,-0.2278,-0.0201,0.2077,1149.1146,0.13771,-380.932255,-380.923869,-380.922925,-380.96591,30.702,-1778.953502005,-1788.8010007421,-1798.28391675,-1663.828190829 -gdb_32649,CCn1ccnc1C#C,1.98259,1.8538,1.03217,3.9957,84.84,-0.2152,-0.013,0.2023,1153.3406,0.136313,-380.882194,-380.873591,-380.872647,-380.916036,31.729,-1747.539773956,-1757.25110324,-1766.734019248,-1632.531806963 -gdb_32650,CCn1ccnc1C#N,1.96947,1.87993,1.03642,5.7833,78.52,-0.2452,-0.0366,0.2086,1129.371,0.126197,-396.985752,-396.977557,-396.976612,-397.019344,29.488,-1663.919179634,-1672.997352337,-1681.886644831,-1555.131709358 -gdb_32651,CCn1cncc1C#C,2.08237,1.76063,1.02664,3.6089,84.38,-0.2158,-0.0097,0.2061,1154.0141,0.136532,-380.884769,-380.876187,-380.875242,-380.91833,31.698,-1749.155609631,-1758.880116604,-1768.362405103,-1633.971312609 -gdb_32652,CCn1cncc1C#N,2.10284,1.76849,1.03359,3.9521,78.01,-0.248,-0.0327,0.2153,1127.0478,0.126451,-396.989224,-396.981035,-396.980091,-397.022689,29.381,-1666.097890882,-1675.1798286391,-1684.069748642,-1557.230726963 -gdb_32653,CCn1cccc1C=O,2.03961,1.6276,0.97303,4.7317,84.12,-0.2235,-0.0411,0.1824,1214.8809,0.148454,-402.003641,-401.995125,-401.994181,-402.037126,31.38,-1835.6771780601,-1846.331653371,-1856.407565384,-1713.811792715 -gdb_32654,CCn1ccnc1C=O,2.10046,1.62591,0.98506,6.4507,79.63,-0.2398,-0.0555,0.1842,1188.8902,0.136756,-418.055243,-418.046845,-418.045901,-418.088792,30.279,-1719.453726134,-1729.2930672541,-1738.775983262,-1604.005875332 -gdb_32655,CCn1cncc1C=O,2.04532,1.63689,0.97525,5.2029,78.48,-0.2427,-0.0534,0.1892,1194.3077,0.137027,-418.060621,-418.052214,-418.05127,-418.094191,30.161,-1722.828469536,-1732.662163075,-1742.145079083,-1607.393796423 -gdb_32656,CCc1cccn1CC,1.81353,1.71839,0.99348,2.0205,90.06,-0.1908,0.0469,0.2377,1286.1535,0.194917,-367.259252,-367.249673,-367.248729,-367.293945,35.747,-2132.065993994,-2145.608265723,-2158.056161756,-1984.472739649 -gdb_32657,CCn1cccc1CO,2.09483,1.46951,0.93111,3.3049,82.73,-0.1906,0.0475,0.2381,1290.9151,0.170993,-403.176615,-403.167028,-403.166084,-403.212646,34.566,-1943.8772999121,-1955.6368185721,-1966.898722595,-1810.238590709 -gdb_32658,CCn1cccc1NC,1.99112,1.62681,0.97331,2.2093,86.88,-0.1693,0.0599,0.2292,1279.1456,0.183634,-383.298827,-383.289361,-383.288416,-383.333354,35.302,-2008.2954913251,-2021.019491318,-2032.873763837,-1866.975444453 -gdb_32659,CCn1cccc1OC,2.01987,1.66604,0.98731,1.4296,82.78,-0.1775,0.061,0.2384,1249.0796,0.171057,-403.176436,-403.167035,-403.166091,-403.211336,34.32,-1943.7649758011,-1955.6412111351,-1966.903115158,-1809.4165539191 -gdb_32660,CCc1nccn1CC,1.79653,1.77455,1.00918,3.7312,85.24,-0.2099,0.0357,0.2455,1257.2972,0.183754,-383.32214,-383.312761,-383.311817,-383.356844,34.401,-2022.924608642,-2035.7032019181,-2047.558101946,-1881.7156308631 -gdb_32661,CCn1ccnc1CO,2.02411,1.71188,1.04686,2.6999,78.08,-0.22,0.0196,0.2396,1176.1536,0.160802,-419.245637,-419.2367,-419.235756,-419.27992,32.755,-1838.585054766,-1849.863274023,-1860.532182041,-1710.226833798 -gdb_32662,CCn1ccnc1OC,2.16355,1.60839,0.99825,2.508,78.15,-0.1963,0.0512,0.2475,1225.3417,0.160023,-419.244889,-419.235668,-419.234724,-419.279738,32.897,-1838.115678034,-1849.215684735,-1859.884592753,-1710.11262716 -gdb_32663,CCc1cncn1CC,1.83017,1.71684,0.99728,4.0698,85.13,-0.2094,0.0342,0.2436,1264.0569,0.183816,-383.319596,-383.310208,-383.309264,-383.354222,34.34,-2021.328225746,-2034.101171441,-2045.956071469,-1880.070302265 -gdb_32664,CCn1cncc1CO,1.88398,1.70211,1.02254,2.4867,78.07,-0.2221,0.0183,0.2405,1204.7767,0.160831,-419.243926,-419.234955,-419.234011,-419.278047,32.744,-1837.511386867,-1848.768270818,-1859.437178836,-1709.051509441 -gdb_32665,CCn1cncc1OC,2.01643,1.69193,0.99175,3.5116,78.19,-0.1965,0.0461,0.2426,1224.9917,0.160076,-419.235453,-419.226321,-419.225377,-419.269909,32.815,-1832.19450311,-1843.350358112,-1854.01926613,-1703.944841199 -gdb_32666,CCn1ccccc1=O,2.85744,1.48662,1.05987,3.6791,82.4,-0.2108,-0.034,0.1768,1145.3274,0.14983,-402.026826,-402.018826,-402.017882,-402.059543,30.6,-1850.2259742251,-1861.20424418,-1871.280156193,-1727.8786619681 -gdb_32667,CCn1cccnc1=O,2.93261,1.5166,1.08374,5.5017,78.09,-0.2323,-0.0533,0.179,1110.3725,0.138023,-418.07762,-418.069733,-418.068789,-418.110363,29.569,-1733.4954950271,-1743.655493246,-1753.138409254,-1617.541871971 -gdb_32668,CCn1ccncc1=O,2.93355,1.48083,1.06682,4.0305,78.45,-0.2251,-0.0561,0.169,1121.438,0.137915,-418.069033,-418.061126,-418.060182,-418.101804,29.65,-1728.107075244,-1738.254523283,-1747.737439291,-1612.17102244 -gdb_32669,CCn1cnccc1=O,2.88814,1.50663,1.07324,2.1826,77.11,-0.2392,-0.0438,0.1954,1116.3389,0.138392,-418.082923,-418.075058,-418.074114,-418.115596,29.439,-1736.823175254,-1746.996978671,-1756.479894679,-1620.825626568 -gdb_32670,CCN1C=NC=NC1=N,2.9258,1.52649,1.08655,2.6742,77.79,-0.2316,-0.0541,0.1775,1105.0373,0.139115,-414.235492,-414.22762,-414.226676,-414.268198,29.339,-1671.686486036,-1681.855269381,-1691.338185389,-1555.349454981 -gdb_32671,CCn1cncnc1=O,2.96789,1.53415,1.09672,4.3601,72.48,-0.2646,-0.0633,0.2013,1082.6523,0.126604,-434.137031,-434.12926,-434.128316,-434.169754,28.451,-1622.172260882,-1631.515869892,-1640.405789895,-1512.583461613 -gdb_32672,CCn1ccoc1=NC,2.14956,1.58963,0.98737,2.9333,80.66,-0.1818,0.0325,0.2143,1238.7344,0.158567,-419.227478,-419.217906,-419.216962,-419.263308,33.652,-1827.1901188351,-1838.0698698771,-1848.738777895,-1699.80265429 -gdb_32673,CCC1CC2=CC=CN12,3.33938,1.28939,0.98502,2.2573,86.72,-0.1942,0.0542,0.2484,1237.7978,0.172624,-366.024642,-366.016337,-366.015393,-366.058044,31.688,-1985.188727418,-1997.7533401251,-2009.015244148,-1850.1563207261 -gdb_32674,CCC1CC2=CN=CN12,3.35513,1.29935,0.99596,4.3259,82.02,-0.2131,0.0425,0.2556,1208.8722,0.161554,-382.081563,-382.073509,-382.072565,-382.114646,30.272,-1872.3029958631,-1884.1359330761,-1894.804841094,-1743.4477877671 -gdb_32675,CCC1CC2=NC=CN12,3.46976,1.28186,0.99066,4.0574,81.79,-0.2134,0.0421,0.2555,1214.0035,0.161252,-382.083011,-382.074881,-382.073936,-382.116336,30.464,-1873.211628895,-1884.9968754241,-1895.665155933,-1744.5082779771 -gdb_32676,OCC1CC2=CC=CN12,3.24236,1.36147,1.02994,1.0656,79.23,-0.2023,0.048,0.2503,1150.7502,0.149476,-401.945018,-401.937014,-401.93607,-401.978557,30.204,-1798.8907179531,-1809.866477872,-1819.942389885,-1677.0592180941 -gdb_32677,OCC1CC2=CN=CN12,3.36208,1.33243,1.01781,3.0624,74.74,-0.2209,0.0351,0.256,1139.6838,0.13828,-418.001445,-417.993677,-417.992733,-418.034407,28.877,-1685.6949969521,-1695.9296687421,-1705.41258475,-1569.8787983671 -gdb_32678,OCC1CC2=NC=CN12,3.51048,1.30028,1.00396,2.3387,74.47,-0.2206,0.0348,0.2554,1150.5207,0.137926,-418.002834,-417.994959,-417.994015,-418.036193,29.101,-1686.566606953,-1696.73413528,-1706.217051288,-1570.9995294411 -gdb_32679,CCC1CN2C=CC=C12,3.42145,1.23451,0.9654,2.0188,87.12,-0.1955,0.0528,0.2482,1262.0584,0.17276,-366.021772,-366.013422,-366.012477,-366.055299,31.607,-1983.387776588,-1995.92415139,-2007.185427904,-1848.433808521 -gdb_32680,CCC1CN2C=CN=C12,3.3908,1.2923,0.99762,3.5428,82.21,-0.2142,0.0416,0.2559,1214.7072,0.161462,-382.08026,-382.072081,-382.071137,-382.11375,30.355,-1871.485351636,-1883.2398502241,-1893.908758242,-1742.885539703 -gdb_32681,CCC1CN2C=NC=C12,3.46789,1.23802,0.97064,4.0915,82.4,-0.2145,0.0402,0.2547,1235.9729,0.161707,-382.078524,-382.070445,-382.069501,-382.111675,30.189,-1870.3959960121,-1882.2132455001,-1892.882153518,-1741.583458528 -gdb_32682,CNC1CN2C=CN=C12,3.48692,1.30694,1.13776,2.6957,78.32,-0.216,0.0371,0.253,1120.0828,0.150475,-398.11537,-398.107394,-398.10645,-398.14836,29.676,-1744.913021282,-1755.905723944,-1765.981635957,-1622.376828816 -gdb_32683,COC1CN2C=CC=C12,3.72659,1.25474,0.9927,1.2129,80.65,-0.2042,0.0414,0.2455,1195.3393,0.148945,-401.935322,-401.927284,-401.92634,-401.968481,29.838,-1792.806390689,-1803.760815302,-1813.836727315,-1670.7364374101 -gdb_32684,COC1CN2C=CN=C12,3.72706,1.29712,1.01748,2.6181,75.77,-0.2216,0.0304,0.252,1156.7674,0.137564,-417.992602,-417.984706,-417.983762,-418.02577,28.651,-1680.145934865,-1690.300285503,-1699.783201511,-1564.459003134 -gdb_32685,COC1CN2C=NC=C12,3.77401,1.25906,0.99891,3.2479,75.85,-0.2229,0.0316,0.2545,1169.0138,0.137817,-417.991486,-417.983675,-417.982731,-418.024462,28.463,-1679.445634821,-1689.653323724,-1699.136239732,-1563.638221362 -gdb_32686,OCC1CN2C=CC=C12,3.41014,1.27376,0.9907,1.9755,79.77,-0.2038,0.0421,0.2459,1185.8443,0.149682,-401.942789,-401.934803,-401.933858,-401.976061,30.065,-1797.492000392,-1808.479055473,-1818.554339977,-1675.49295563 -gdb_32687,OCC1CN2C=CN=C12,3.2565,1.41621,1.06385,3.924,74.49,-0.2244,0.0254,0.2498,1106.6658,0.138642,-418.001747,-417.994114,-417.99317,-418.034572,28.526,-1685.8845046701,-1696.2038901751,-1705.686806183,-1569.9823373521 -gdb_32688,OCC1CN2C=NC=C12,3.46936,1.27121,0.99234,3.3551,75.13,-0.223,0.0306,0.2536,1163.4072,0.138536,-417.99908,-417.991338,-417.990394,-418.032023,28.705,-1684.210938167,-1694.461925191,-1703.944841199,-1568.382816911 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-gdb_32745,CCNc1c(cco1)O,3.14014,1.05839,0.81926,0.859,77.28,-0.1758,0.0339,0.2097,1405.2934,0.147137,-439.098236,-439.088924,-439.08798,-439.133276,33.592,-1758.360539152,-1768.5148897901,-1778.590801803,-1637.21490663 -gdb_32746,CCNc1c(nc[nH]1)O,2.79262,1.29093,0.97685,1.9689,74.78,-0.19,0.035,0.225,1227.2554,0.149102,-435.296625,-435.28771,-435.286766,-435.330825,33.067,-1721.976312314,-1732.379156516,-1742.455068529,-1599.943382066 -gdb_32747,CCNc1c(nco1)O,3.30018,1.03891,0.82525,1.0333,72.93,-0.1919,0.0114,0.2033,1384.1091,0.136182,-455.166874,-455.157921,-455.156976,-455.201676,32.049,-1652.8273305501,-1662.317776666,-1671.800065165,-1537.909724853 -gdb_32748,CCOc1c(cc[nH]1)C,3.00776,1.10518,0.85384,1.99,83.31,-0.1882,0.0557,0.2439,1401.8602,0.170236,-403.183793,-403.17402,-403.173076,-403.219438,35.188,-1948.381559514,-1960.0243615,-1971.286265523,-1814.5006318371 -gdb_32749,CCOc1c(cco1)C,3.02892,1.11525,0.84641,1.0819,79.99,-0.1968,0.0327,0.2295,1394.796,0.158005,-423.056762,-423.04732,-423.046376,-423.092207,33.645,-1880.9394022301,-1891.901356951,-1902.570264969,-1753.670536886 -gdb_32750,CCOc1c(nc[nH]1)C,2.62288,1.32486,1.00973,3.709,78.4,-0.2041,0.0389,0.243,1233.5285,0.159236,-419.243449,-419.234129,-419.233185,-419.278227,33.653,-1837.2120650741,-1848.2499483841,-1858.918856402,-1709.1644610611 -gdb_32751,CCOc1c(nco1)C,3.16227,1.09899,0.84898,2.5371,75.88,-0.216,0.0148,0.2308,1374.6486,0.146704,-439.118793,-439.109562,-439.108618,-439.15411,32.34,-1771.2602416651,-1781.465420532,-1791.541332545,-1650.288429136 -gdb_32752,CCOc1c(cc[nH]1)N,2.69152,1.32862,0.99587,1.2891,79.11,-0.1691,0.0549,0.224,1232.1327,0.159614,-419.226008,-419.216544,-419.2156,-419.260704,34.969,-1826.267680605,-1837.215202619,-1847.884110637,-1698.168620854 -gdb_32753,CCOc1c(cco1)N,3.10397,1.1154,0.85727,0.6236,76.37,-0.1822,0.0329,0.2151,1360.1333,0.147361,-439.099217,-439.090042,-439.089098,-439.133914,33.307,-1758.9761254811,-1769.2164448521,-1779.292356865,-1637.6152573721 -gdb_32754,CCOc1c(nc[nH]1)N,2.69762,1.33032,1.01332,3.8213,75.17,-0.1768,0.0395,0.2163,1205.4349,0.148363,-435.28891,-435.27974,-435.278795,-435.323342,33.546,-1717.135080379,-1727.3779097861,-1737.45319429,-1595.2477322191 -gdb_32755,CCOc1c(nco1)N,3.26119,1.09318,0.85293,2.961,72.61,-0.1903,0.0153,0.2056,1347.2806,0.135963,-455.163302,-455.154302,-455.153358,-455.197915,32.125,-1650.585868402,-1660.046821595,-1669.529737603,-1535.5496635041 -gdb_32756,CCOc1c(cc[nH]1)O,3.13915,1.10128,0.85778,3.0408,75.72,-0.1799,0.0509,0.2307,1356.5381,0.14694,-439.103833,-439.094505,-439.093561,-439.138643,34.045,-1761.8727070251,-1772.017017519,-1782.092929532,-1640.5827474331 -gdb_32757,CCOc1c(cco1)O,3.15776,1.10922,0.85476,1.7775,72.32,-0.1922,0.0276,0.2198,1343.551,0.134856,-458.975795,-458.966894,-458.96595,-459.010228,32.292,-1693.7986481781,-1703.322352271,-1712.805268279,-1579.0096818261 -gdb_32758,CCOc1c(nc[nH]1)O,2.9544,1.3128,0.96771,2.5617,71.56,-0.1906,0.0339,0.2245,1205.6134,0.136231,-455.169753,-455.160938,-455.159993,-455.204323,32.208,-1654.6339289611,-1664.210971319,-1673.693259818,-1539.570741176 -gdb_32759,CCOc1c(nco1)O,3.29925,1.09287,0.8591,1.5512,68.75,-0.2068,0.0067,0.2135,1325.4508,0.123451,-475.041372,-475.032603,-475.031659,-475.076221,30.96,-1586.3446345271,-1595.061989555,-1603.951909558,-1478.194085886 -gdb_32760,C[NH2+]CC1=C([O-])C=CO1,3.32714,0.70261,0.59762,4.2123,79.13,-0.2402,-0.0694,0.1708,1857.5378,0.144376,-439.090673,-439.079957,-439.079012,-439.129608,35.598,-1753.614688585,-1762.888016587,-1772.963301091,-1634.9132036181 -gdb_32761,Cc1cc[nH]c1COC,3.05628,1.05186,0.80493,1.8039,84.53,-0.1924,0.0452,0.2377,1454.6159,0.170798,-403.179344,-403.169696,-403.168752,-403.214594,34.566,-1945.5897719731,-1957.311012584,-1968.572916607,-1811.460978241 -gdb_32762,Cc1ccoc1COC,2.96254,1.07882,0.84139,1.1884,80.69,-0.2168,0.0159,0.2327,1406.8482,0.158213,-423.047137,-423.037732,-423.036788,-423.082439,33.205,-1874.8996281051,-1885.8848006591,-1896.553708677,-1747.5410289741 -gdb_32763,Cc1c([nH]cn1)COC,3.21035,1.03796,0.80831,3.6584,80.13,-0.2097,0.033,0.2427,1431.8308,0.15954,-419.241488,-419.232067,-419.231122,-419.276632,33.195,-1835.9815199251,-1846.956024826,-1857.624305335,-1708.163584206 -gdb_32764,Cc1c(ocn1)COC,3.17792,1.09198,0.85476,2.4371,75.81,-0.2314,0.0049,0.2363,1358.1377,0.146917,-439.109711,-439.100461,-439.099517,-439.145383,31.965,-1765.5612049271,-1775.7544611231,-1785.830373136,-1644.812158093 -gdb_32765,COCc1c(cc[nH]1)N,3.12651,1.04859,0.80935,1.5704,81.51,-0.1735,0.0453,0.2188,1425.0669,0.15978,-419.223019,-419.213467,-419.212523,-419.258129,34.512,-1824.3920562041,-1835.284357426,-1845.953265444,-1696.552785179 -gdb_32766,COCc1c(cco1)N,3.31099,1.10913,0.85982,1.0563,76.89,-0.1862,0.0256,0.2117,1339.3849,0.147791,-439.093281,-439.084232,-439.083288,-439.127698,32.818,-1755.251232057,-1765.570617562,-1775.646529575,-1633.7146614281 -gdb_32767,COCc1c(nc[nH]1)N,3.26851,1.03307,0.8148,2.8915,77.26,-0.1854,0.0296,0.215,1403.0135,0.148635,-435.289113,-435.279803,-435.278859,-435.324566,33.023,-1717.262464706,-1727.4174428531,-1737.493354866,-1596.0158032351 -gdb_32768,COCc1c(nco1)N,3.40211,1.11188,0.86562,2.3088,72.64,-0.1963,0.0104,0.2067,1312.9299,0.136454,-455.159507,-455.15062,-455.149676,-455.194087,31.539,-1648.2044717471,-1657.7363334571,-1667.2192494651,-1533.1475590521 -gdb_32769,COCc1c(cc[nH]1)O,3.16013,1.05133,0.81234,0.7987,77.21,-0.1838,0.0425,0.2263,1402.6475,0.147258,-439.10166,-439.092276,-439.091332,-439.13662,33.614,-1760.5091299681,-1770.618299958,-1780.694211971,-1639.3132967261 -gdb_32770,COCc1c(nc[nH]1)O,3.34932,1.03405,0.81489,2.5438,72.97,-0.1969,0.0272,0.224,1381.5429,0.136555,-455.170399,-455.161512,-455.160568,-455.204978,31.73,-1655.0392997751,-1664.5711614851,-1674.0540774931,-1539.9817595711 -gdb_32771,COCc1c(nco1)O,3.27628,1.05436,0.84136,0.967,69.42,-0.2217,-0.003,0.2187,1346.4856,0.123904,-475.03768,-475.029025,-475.028081,-475.071986,30.419,-1584.0278712991,-1592.816762353,-1601.706682356,-1475.536585271 -gdb_32772,c1c[nH]c(c1N)CCO,3.03431,1.00616,0.80354,0.9222,79.52,-0.1711,0.0524,0.2235,1420.8037,0.160118,-419.231159,-419.221527,-419.220582,-419.266277,35.204,-1829.499979464,-1840.342079966,-1851.010360475,-1701.665728511 -gdb_32773,c1[nH]c(c(n1)N)CCO,3.14886,0.99648,0.8054,2.3042,75.31,-0.1811,0.0376,0.2187,1400.0069,0.149021,-435.297026,-435.28768,-435.286736,-435.33218,33.652,-1722.2279434231,-1732.3603312461,-1742.436243259,-1600.793656761 -gdb_32774,c1coc(c1N)CCO,2.99936,1.25266,0.92236,1.4463,75.76,-0.1796,0.0348,0.2144,1243.4023,0.148494,-439.10443,-439.095596,-439.094651,-439.138671,33.067,-1762.247329898,-1772.701629838,-1782.776914342,-1640.600317685 -gdb_32775,c1nc(c(o1)CCO)N,3.2039,0.99253,0.79886,0.8832,71.74,-0.1985,0.011,0.2095,1393.7517,0.136578,-455.168789,-455.159719,-455.158774,-455.20362,32.288,-1654.0290102851,-1663.446037848,-1672.928326347,-1539.129602349 -gdb_32776,c1c[nH]c(c1O)CCO,3.05884,0.99645,0.79604,1.6115,75.61,-0.1832,0.0448,0.228,1412.8653,0.147642,-439.110389,-439.100924,-439.09998,-439.145625,34.274,-1765.9866560291,-1776.0449977901,-1786.120909803,-1644.9640152711 -gdb_32777,c1coc(c1O)CCO,3.06852,1.29557,0.94693,2.9802,71.67,-0.189,0.0306,0.2195,1199.3732,0.136627,-458.987032,-458.978789,-458.977845,-459.020323,31.24,-1700.8499668111,-1710.786571826,-1720.269487834,-1585.344385181 -gdb_32778,c1[nH]c(c(n1)O)CCO,3.2037,0.98105,0.79367,1.376,71.51,-0.1958,0.0283,0.2241,1396.3274,0.136948,-455.179047,-455.170115,-455.169171,-455.213702,32.366,-1660.4659976071,-1669.969621412,-1679.45253742,-1545.4561480871 -gdb_32779,c1nc(c(o1)CCO)O,3.27074,0.98921,0.79814,1.5185,67.9,-0.2139,0.0028,0.2167,1375.9972,0.124263,-475.048309,-475.039562,-475.038617,-475.082721,31.066,-1590.6976644601,-1599.4288246861,-1608.31811718,-1482.2728943861 -gdb_32780,Cc1c(cc[nH]1)CCO,2.99628,0.98089,0.78642,2.602,82.91,-0.1923,0.0474,0.2398,1466.4474,0.170935,-403.187689,-403.177858,-403.176914,-403.223702,35.285,-1950.826334578,-1962.4327410421,-1973.694645065,-1817.1763302131 -gdb_32781,Cc1c(cco1)CCO,3.08314,0.96899,0.78139,1.233,78.75,-0.2095,0.0238,0.2333,1455.962,0.158607,-423.05814,-423.048697,-423.047753,-423.093419,33.782,-1881.8041096321,-1892.7654368441,-1903.434344862,-1754.431077794 -gdb_32782,Cc1c(nc[nH]1)CCO,3.02284,0.99012,0.79019,3.8134,78.88,-0.2102,0.0325,0.2427,1444.8587,0.160063,-419.251029,-419.241623,-419.240678,-419.286191,33.757,-1841.9685832941,-1852.9525008301,-1863.6207813391,-1714.161942737 -gdb_32783,Cc1c(nco1)CCO,3.12195,0.97875,0.78793,1.6034,74.76,-0.2292,0.0064,0.2356,1431.1837,0.147546,-439.122755,-439.113594,-439.11265,-439.157664,32.438,-1773.7464323231,-1783.99553682,-1794.071448833,-1652.5185961221 -gdb_32784,CCCc1cc[nH]c1C,2.95395,0.97916,0.78432,1.8544,90.49,-0.1894,0.0501,0.2395,1537.7728,0.194262,-367.266801,-367.256724,-367.25578,-367.303152,36.592,-2136.803059435,-2150.0328316821,-2162.480727715,-1990.2502150121 -gdb_32785,CCCc1c([nH]cn1)C,3.00092,0.99206,0.78937,3.5061,86.54,-0.2063,0.0371,0.2434,1513.7804,0.183279,-383.329587,-383.319897,-383.318952,-383.364985,35.107,-2027.5976681651,-2040.1811061421,-2052.035378661,-1886.8241816321 -gdb_32786,CCCc1ccoc1C,3.04114,0.96686,0.77844,0.6892,86.27,-0.2065,0.0268,0.2333,1528.7342,0.182045,-387.137531,-387.127886,-387.126942,-387.172923,35.052,-2067.9559095001,-2080.5682128911,-2092.423112919,-1927.5388480791 -gdb_32787,CCCc1c(ocn1)C,3.09734,0.98191,0.78827,1.6943,82.3,-0.2258,0.0113,0.2371,1498.8036,0.170798,-403.201909,-403.192467,-403.191522,-403.237106,33.762,-1959.7495125581,-1971.6000200231,-1982.861296537,-1825.5874608491 -gdb_32788,CCCc1cc[nH]c1N,3.02855,0.9752,0.78325,1.0626,86.1,-0.1909,0.0549,0.2458,1515.1976,0.183486,-383.311944,-383.302004,-383.30106,-383.347967,36.165,-2016.526526878,-2028.9530876051,-2040.807987633,-1876.1452334701 -gdb_32789,CCCc1ccoc1N,3.15334,0.97021,0.78784,1.4555,82.8,-0.1799,0.0402,0.2201,1492.5583,0.170963,-403.183483,-403.173911,-403.172967,-403.218871,34.989,-1948.1870317241,-1959.955963019,-1971.2178670421,-1814.144834234 -gdb_32790,CCCc1c(ocn1)N,3.22283,0.97504,0.78583,2.5417,79.09,-0.1976,0.022,0.2195,1476.031,0.159694,-419.246526,-419.237155,-419.236211,-419.281674,33.688,-1839.1429102671,-1850.148790618,-1860.8176986361,-1711.3274845841 -gdb_32791,CCCc1cc[nH]c1O,3.10607,0.97087,0.7833,0.761,82.32,-0.1771,0.0554,0.2325,1496.605,0.170724,-403.189973,-403.180251,-403.179306,-403.225346,35.641,-1952.2595651341,-1963.9343700791,-1975.195646593,-1818.2079550091 -gdb_32792,CCCc1c([nH]cn1)O,3.15689,0.98376,0.78902,2.5033,78.6,-0.1941,0.0456,0.2396,1469.441,0.159654,-419.251135,-419.24176,-419.240816,-419.286074,34.079,-1842.035099248,-1853.0384695631,-1863.707377581,-1714.088524184 -gdb_32793,CCNc1cc[nH]c1C,3.10693,1.01222,0.77565,1.373,88.34,-0.1639,0.0528,0.2168,1510.7299,0.18297,-383.305445,-383.295538,-383.294594,-383.340705,36.311,-2012.4483458871,-2024.8956144111,-2036.750514439,-1871.5882631121 -gdb_32794,CCNc1c([nH]cn1)C,3.15863,1.02953,0.79468,3.1524,84.81,-0.1703,0.0406,0.2109,1473.5947,0.171661,-399.371085,-399.361307,-399.360363,-399.406876,34.909,-1905.033865303,-1916.6729022351,-1927.934806258,-1770.8843637741 -gdb_32795,CCNc1ccoc1C,3.16885,1.00266,0.7846,1.4671,84.27,-0.1813,0.0312,0.2125,1487.7379,0.170598,-403.176246,-403.166609,-403.165665,-403.211925,34.663,-1943.645749091,-1955.3738923011,-1966.635796324,-1809.78615672 -gdb_32796,CCNc1c(ocn1)C,3.26392,1.01713,0.79532,1.8468,80.7,-0.188,0.0151,0.2031,1457.8371,0.159395,-419.243142,-419.23371,-419.232765,-419.278437,33.416,-1837.019419811,-1847.987022113,-1858.655302622,-1709.296237951 -gdb_32797,CCNc1c([nH]cn1)N,3.22246,1.06983,0.83623,2.3767,79.32,-0.1797,0.0425,0.2222,1391.9208,0.161368,-415.415512,-415.406148,-415.405204,-415.450503,34.119,-1784.308036302,-1795.317681707,-1805.986589725,-1656.0339015401 -gdb_32798,CCNc1ccoc1N,3.24507,1.00854,0.7902,0.7804,80.4,-0.1795,0.0303,0.2098,1456.1182,0.160119,-419.224222,-419.214954,-419.21401,-419.258935,34.091,-1825.146949531,-1836.217463309,-1846.886371327,-1697.058557433 -gdb_32799,CCNc1c(ocn1)N,3.32225,1.02328,0.80204,2.0144,76.78,-0.1874,0.0148,0.2022,1425.0989,0.148877,-435.290115,-435.281059,-435.280115,-435.324579,32.887,-1717.891228724,-1728.2055941571,-1738.2815061701,-1596.0239608521 -gdb_32800,CCNc1cc[nH]c1O,3.22576,1.00984,0.78069,0.8771,79.94,-0.1626,0.0564,0.219,1461.1023,0.159366,-419.226915,-419.217268,-419.216324,-419.262464,35.19,-1826.8368312681,-1837.669519135,-1848.338427153,-1699.2730366941 -gdb_32801,CCNc1c([nH]cn1)O,3.22721,1.05019,0.83074,1.5896,75.28,-0.1937,0.0446,0.2383,1389.4597,0.149004,-435.294538,-435.285582,-435.284637,-435.328899,32.909,-1720.666701031,-1731.043817364,-1741.119101868,-1598.734799732 -gdb_32802,CCNc1ccoc1O,3.30471,1.00534,0.79349,0.7362,76.14,-0.1803,0.0309,0.2112,1434.3583,0.147235,-439.098609,-439.089392,-439.088447,-439.133517,33.387,-1758.5946000091,-1768.808564002,-1778.883848506,-1637.366136299 -gdb_32803,CCOc1cc[nH]c1C,3.11898,1.06239,0.80443,1.1394,84.41,-0.1743,0.0497,0.2241,1452.1208,0.17038,-403.184354,-403.174577,-403.173633,-403.219777,35.239,-1948.7335920631,-1960.373884013,-1971.635788036,-1814.7133573881 -gdb_32804,CCOc1c([nH]cn1)C,3.17529,1.08658,0.822,2.4924,80.51,-0.185,0.0348,0.2198,1414.6594,0.159311,-419.2516,-419.242113,-419.241169,-419.286812,33.701,-1842.3268909331,-1853.25998024,-1863.928888258,-1714.551625826 -gdb_32805,CCOc1ccoc1C,3.21432,1.05137,0.8042,1.5384,80.39,-0.1908,0.0254,0.2162,1436.3971,0.157961,-423.053879,-423.044419,-423.043475,-423.089206,33.675,-1879.1302937831,-1890.0809533421,-1900.74986136,-1751.7873823771 -gdb_32806,CCOc1c(ocn1)C,3.28251,1.07272,0.82093,0.3995,76.51,-0.2032,0.0084,0.2115,1400.5861,0.146789,-439.121943,-439.112687,-439.111743,-439.157183,32.328,-1773.2368950151,-1783.4263861571,-1793.50229817,-1652.216764293 -gdb_32807,CCOc1cc[nH]c1N,3.1925,1.05879,0.80652,0.134,79.73,-0.1766,0.0544,0.231,1425.7277,0.159596,-419.228757,-419.219101,-419.218157,-419.264149,34.779,-1827.992702846,-1838.819743132,-1849.48865115,-1700.3303893591 -gdb_32808,CCOc1c([nH]cn1)N,3.25321,1.08136,0.82346,1.5739,75.77,-0.1876,0.039,0.2266,1388.883,0.148532,-435.295377,-435.286027,-435.285083,-435.330422,33.266,-1721.193181082,-1731.323058869,-1741.398970882,-1599.6904959391 -gdb_32809,CCOc1ccoc1N,3.27134,1.0617,0.83492,0.9413,76.19,-0.18,0.0354,0.2155,1382.7399,0.147064,-439.097917,-439.088662,-439.087718,-439.132898,33.42,-1758.160363781,-1768.350482432,-1778.426394445,-1636.977708228 -gdb_32810,CCOc1c(ocn1)N,3.36444,1.07093,0.82435,1.0252,72.59,-0.2053,0.0079,0.2133,1374.3654,0.135766,-455.164632,-455.155562,-455.154618,-455.199354,32.133,-1651.420455372,-1660.837482935,-1670.320398943,-1536.452648955 -gdb_32811,CCOc1cc[nH]c1O,3.23614,1.06884,0.83601,0.9401,75.39,-0.1747,0.0596,0.2343,1379.0248,0.146951,-439.105403,-439.096071,-439.095127,-439.140311,34.045,-1762.8578961551,-1772.9996966131,-1783.075608626,-1641.6294324451 -gdb_32812,CCOc1c([nH]cn1)O,3.33585,1.07802,0.82317,1.4014,72.1,-0.175,0.0422,0.2172,1367.9996,0.135625,-455.170267,-455.160991,-455.160047,-455.205969,32.809,-1654.9564685871,-1664.2442292961,-1673.7271453041,-1540.6036209901 -gdb_32813,C[NH2+]CC1=C([O-])OC=C1,3.6852,1.07885,0.857,3.4151,75.39,-0.1852,0.0408,0.226,1335.147,0.148934,-439.104808,-439.096401,-439.095457,-439.138036,31.542,-1762.4845283001,-1773.2067745831,-1783.2826865961,-1640.2018494701 -gdb_32814,C[NH2+]CC1=C([O-])OC=N1,3.5291,0.74516,0.63574,0.4557,74.94,-0.2343,-0.0791,0.1552,1744.2469,0.13357,-455.17053,-455.160309,-455.159365,-455.208081,34.024,-1655.121503454,-1663.816268158,-1673.299184166,-1541.9289199981 -gdb_32815,Cc1c(cc[nH]1)COC,3.18832,1.06641,0.83902,1.3987,84.16,-0.1918,0.0427,0.2345,1407.241,0.170821,-403.178744,-403.169133,-403.168189,-403.213766,34.618,-1945.2132665731,-1956.9577250171,-1968.21962904,-1810.9414007891 -gdb_32816,Cc1c(nc[nH]1)COC,3.24162,1.09485,0.84768,2.735,79.74,-0.2084,0.0333,0.2417,1372.0868,0.159607,-419.240685,-419.231317,-419.230373,-419.275653,33.224,-1835.4776301981,-1846.4853930761,-1857.154301094,-1707.549252895 -gdb_32817,Cc1c(cco1)COC,3.14714,1.01774,0.80424,1.357,80.19,-0.2122,0.0233,0.2356,1444.5892,0.158123,-423.04859,-423.039163,-423.038219,-423.084053,33.246,-1875.8113986821,-1886.782766038,-1897.4516740561,-1748.5538285 -gdb_32818,Cc1c(nco1)COC,3.35702,1.09492,0.83931,1.321,75.41,-0.2262,0.0117,0.238,1356.7659,0.146957,-439.112372,-439.103133,-439.102189,-439.147789,31.99,-1767.2310063761,-1777.431165171,-1787.507077184,-1646.3219447471 -gdb_32819,COCc1cc[nH]c1N,3.40145,1.07999,0.8488,1.4606,80.28,-0.1776,0.0523,0.2299,1366.2441,0.160266,-419.225835,-419.216553,-419.215609,-419.260183,34.13,-1826.1591215481,-1837.2208502,-1847.889758218,-1697.8416886651 -gdb_32820,COCc1ccoc1N,3.52242,1.08551,0.85328,1.6526,76.34,-0.178,0.039,0.2169,1340.9742,0.147712,-439.098248,-439.089233,-439.088288,-439.132387,32.907,-1758.3680692601,-1768.708790071,-1778.784074575,-1636.6570511291 -gdb_32821,COCc1c(ocn1)N,3.53088,1.11307,0.86215,2.2063,72.19,-0.1945,0.0227,0.2172,1308.4075,0.136357,-455.160789,-455.151916,-455.150972,-455.195129,31.612,-1649.0089382851,-1658.5495851211,-1668.0325011291,-1533.80142343 -gdb_32822,COCc1cc[nH]c1O,2.97875,1.27355,1.0285,1.0882,74.42,-0.1781,0.0586,0.2366,1188.8506,0.148408,-439.107804,-439.099054,-439.09811,-439.141405,32.7,-1764.3645452641,-1774.8715559601,-1784.9474679731,-1642.315927291 -gdb_32823,c1c[nH]c(c1CCO)N,2.84278,1.25906,0.95297,0.8507,79.03,-0.1747,0.0598,0.2345,1246.4438,0.160944,-419.236766,-419.227637,-419.226693,-419.270658,34.452,-1833.018422427,-1844.1761599561,-1854.845067974,-1704.41484544 -gdb_32824,c1coc(c1CCO)N,3.04694,1.23982,0.92741,1.9871,75.43,-0.1744,0.0421,0.2165,1240.2993,0.148288,-439.107976,-439.099118,-439.098174,-439.142076,33.202,-1764.4724768121,-1774.911716536,-1784.987628549,-1642.73698583 -gdb_32825,c1nc(c(o1)N)CCO,3.22318,0.97922,0.79372,2.5023,71.55,-0.2014,0.0175,0.2189,1399.1426,0.136446,-455.167888,-455.158823,-455.157879,-455.202709,32.371,-1653.4636246761,-1662.883789784,-1672.366705792,-1538.5579416501 -gdb_32826,[NH3+]CCC1=C([O-])OC=C1,3.17055,1.27232,0.94265,4.4805,74.69,-0.1737,0.0497,0.2234,1222.8628,0.149557,-439.115702,-439.107593,-439.106649,-439.148717,31.217,-1769.3206113461,-1780.2298553111,-1790.3057673241,-1646.9042730991 -gdb_32827,[NH3+]CCC1=C([O-])OC=N1,3.17511,1.31394,0.96324,4.299,70.66,-0.1911,0.0328,0.224,1183.4578,0.138286,-455.179407,-455.171558,-455.170614,-455.212224,29.782,-1660.6919008471,-1670.8751168991,-1680.3580329071,-1544.5286897851 -gdb_32828,c1c[nH]c(c1CCO)O,3.05884,1.27686,0.94822,2.1985,74.96,-0.1669,0.0569,0.2238,1218.3436,0.148875,-439.120886,-439.112316,-439.111372,-439.154239,32.887,-1772.5736180021,-1783.1935803181,-1793.2694923311,-1650.369377797 -gdb_32829,c1[nH]c(c(n1)CCO)O,3.142,1.30312,0.95318,1.6526,70.82,-0.1853,0.0503,0.2355,1187.1109,0.137949,-455.183126,-455.175013,-455.174069,-455.216103,30.988,-1663.0256068181,-1673.043160494,-1682.526076502,-1546.9627971961 -gdb_32830,Cc1cc([nH]c1)CCO,5.0503,0.7326,0.67993,1.9905,83.98,-0.1928,0.049,0.2419,1688.8502,0.171005,-403.188069,-403.178268,-403.177324,-403.2236,35.321,-1951.064787998,-1962.6900197321,-1973.951923755,-1817.112324295 -gdb_32831,Cc1c[nH]c(n1)CCO,4.43695,0.78938,0.71091,2.212,79.63,-0.2095,0.0355,0.245,1606.7562,0.159822,-419.253406,-419.24389,-419.242946,-419.289265,33.946,-1843.460172187,-1854.3750637331,-1865.043971751,-1716.0909054031 -gdb_32832,Cc1cc(oc1)CCO,5.54651,0.73671,0.68721,1.3801,79.88,-0.2102,0.0252,0.2354,1659.4868,0.158657,-423.058958,-423.0495,-423.048556,-423.094066,33.817,-1882.3174119941,-1893.2693265711,-1903.938234589,-1754.837076117 -gdb_32833,Cc1coc(n1)CCO,4.29824,0.83206,0.70624,0.9115,74.96,-0.2289,0.013,0.2419,1571.6826,0.147089,-439.124459,-439.115144,-439.114199,-439.159748,32.711,-1774.8157076591,-1784.96817577,-1795.043460274,-1653.826324878 -gdb_32834,CCCc1cc(c[nH]1)C,5.04714,0.73148,0.67876,1.701,91.74,-0.1894,0.0518,0.2412,1767.1843,0.194362,-367.26763,-367.257596,-367.256652,-367.303431,36.622,-2137.3232643961,-2150.5800195301,-2163.027915563,-1990.4252900231 -gdb_32835,CCCc1cc(co1)C,5.40846,0.73928,0.6893,0.5769,87.6,-0.2066,0.0284,0.235,1732.0586,0.182114,-387.138835,-387.129183,-387.128239,-387.174072,35.073,-2068.774181236,-2081.3820920641,-2093.236992092,-1928.2598559201 -gdb_32836,CCCc1cc(c[nH]1)N,5.06165,0.7364,0.6819,1.693,88.07,-0.1688,0.054,0.2229,1722.0153,0.183365,-383.310932,-383.300989,-383.300045,-383.346484,36.677,-2015.89148777,-2028.3161659701,-2040.171065998,-1875.2146376231 -gdb_32837,CCCc1cc(co1)N,5.4778,0.74338,0.69104,1.527,83.96,-0.187,0.0323,0.2192,1687.9158,0.171272,-403.182476,-403.173008,-403.172063,-403.217353,34.963,-1947.5551301611,-1959.3893223921,-1970.650598906,-1813.1922755721 -gdb_32838,CCCc1cc(c[nH]1)O,5.10604,0.73462,0.68061,1.9209,83.53,-0.1794,0.0488,0.2281,1693.5636,0.170826,-403.188897,-403.179163,-403.178219,-403.224351,35.688,-1951.5843654501,-1963.2516402871,-1974.51354431,-1817.5835835541 -gdb_32839,CCCc1cc(co1)O,5.5212,0.74188,0.69022,1.982,79.62,-0.198,0.0255,0.2235,1659.5691,0.158586,-423.058948,-423.049608,-423.048664,-423.093821,34.036,-1882.3111369041,-1893.3370975431,-1904.006005561,-1754.6833364121 -gdb_32840,CCCc1[nH]cc(n1)C,4.50021,0.78543,0.71347,3.0876,87.24,-0.2053,0.0406,0.2458,1680.9783,0.18304,-383.33245,-383.322643,-383.321699,-383.368415,35.312,-2029.394226432,-2041.9042458561,-2053.759145884,-1888.9765375021 -gdb_32841,CCCc1nc(co1)C,5.21183,0.77359,0.71577,1.071,83.06,-0.2261,0.0144,0.2404,1664.3159,0.170722,-403.204396,-403.194922,-403.193977,-403.239718,33.89,-1961.310127441,-1973.1405546181,-1984.401831132,-1827.226514357 -gdb_32842,CCCc1nc(co1)N,5.23312,0.78114,0.72034,1.1447,79.67,-0.1963,0.0175,0.2138,1617.9596,0.159976,-419.251466,-419.242207,-419.241262,-419.286401,33.751,-1842.242804727,-1853.3189660861,-1863.987246595,-1714.2937196271 -gdb_32843,CCCc1[nH]cc(n1)O,4.33866,0.81162,0.7151,2.8074,79.48,-0.1919,0.0363,0.2282,1601.4143,0.160125,-419.260724,-419.251517,-419.250573,-419.295975,33.815,-1848.052283049,-1859.161074876,-1869.829982894,-1720.301490793 -gdb_32844,CCCc1nc(co1)O,5.29696,0.77984,0.71964,1.2664,75.4,-0.2124,0.009,0.2214,1590.208,0.147675,-439.130793,-439.121857,-439.120913,-439.165523,32.431,-1778.790349665,-1789.180643687,-1799.2565557,-1657.450189353 -gdb_32845,CCNc1cc(c[nH]1)C,5.21742,0.76175,0.70124,1.3936,88.53,-0.1801,0.0571,0.2373,1697.1961,0.183073,-383.307432,-383.29752,-383.296576,-383.343212,36.062,-2013.69520627,-2026.1393372491,-2037.994237277,-1873.161428175 -gdb_32846,CCNc1cc(co1)C,6.23228,0.76544,0.69806,1.4302,85.62,-0.1752,0.0457,0.2209,1674.3742,0.170577,-403.18079,-403.171139,-403.170195,-403.216122,34.947,-1946.497149987,-1958.216508071,-1969.478412094,-1812.419811993 -gdb_32847,CCNc1cc(c[nH]1)N,4.55231,0.81235,0.6974,1.5609,84.91,-0.1552,0.0638,0.219,1636.1322,0.171998,-399.351197,-399.341402,-399.340458,-399.386024,36.362,-1892.5539663111,-1904.1823355901,-1915.444239613,-1757.7995461061 -gdb_32848,CCNc1cc(co1)N,6.33478,0.77018,0.69958,2.114,81.86,-0.1652,0.0527,0.2179,1630.1908,0.159768,-419.224664,-419.215201,-419.214257,-419.259507,34.88,-1825.4243085091,-1836.372458032,-1847.04136605,-1697.417492581 -gdb_32849,CCNc1cc(c[nH]1)O,4.61234,0.80922,0.69587,2.6664,80.38,-0.1626,0.0598,0.2224,1609.9194,0.159254,-419.229169,-419.219453,-419.218509,-419.264098,35.537,-1828.2512365541,-1839.0406263,-1849.709534318,-1700.2983864 -gdb_32850,CCNc1cc(co1)O,6.41925,0.76872,0.69785,2.8514,77.4,-0.1717,0.0475,0.2193,1602.1037,0.147045,-439.101364,-439.091992,-439.091048,-439.136201,34.022,-1760.323387304,-1770.4400874021,-1780.515999415,-1639.0503704551 -gdb_32851,CCNc1nc(co1)C,6.16499,0.79813,0.72025,1.7313,80.93,-0.1932,0.0392,0.2324,1613.057,0.159453,-419.25219,-419.242812,-419.241868,-419.287054,33.674,-1842.697121243,-1853.6986090311,-1864.367517049,-1714.703483004 -gdb_32852,CCNc1nc(co1)N,6.22333,0.80543,0.72401,1.1491,77.25,-0.1761,0.0459,0.222,1567.1255,0.148666,-435.299572,-435.290365,-435.289421,-435.334076,33.609,-1723.825581337,-1734.045192911,-1744.121104924,-1601.983413825 -gdb_32853,CCNc1[nH]cc(n1)O,5.87559,0.79452,0.71095,3.7771,76.54,-0.1705,0.0594,0.2299,1573.9475,0.148613,-435.304938,-435.295713,-435.294769,-435.339379,33.839,-1727.192794631,-1737.401111043,-1747.477023056,-1605.311094052 -gdb_32854,CCNc1nc(co1)O,6.28758,0.80467,0.72345,2.6959,72.91,-0.1867,0.0394,0.2261,1538.9544,0.136357,-455.179156,-455.170261,-455.169317,-455.213423,32.342,-1660.534396088,-1670.061237726,-1679.544153734,-1545.281073076 -gdb_32855,CCOc1cc(c[nH]1)C,3.45887,0.98572,0.82036,1.175,83.3,-0.1749,0.0678,0.2427,1462.1441,0.170581,-403.185325,-403.17571,-403.174766,-403.220191,35.289,-1949.342903302,-1961.08485171,-1972.346755733,-1814.973146114 -gdb_32856,CCOc1cc(co1)C,6.42877,0.79546,0.71737,0.8401,80.87,-0.1882,0.0438,0.232,1614.3404,0.157847,-423.057601,-423.048084,-423.04714,-423.093551,33.863,-1881.465882281,-1892.3807738271,-1903.049681845,-1754.513908982 -gdb_32857,CCOc1cc(c[nH]1)N,3.50221,0.99265,0.82399,1.4469,79.57,-0.1607,0.0734,0.2341,1422.629,0.159536,-419.228552,-419.218975,-419.21803,-419.263176,35.38,-1827.864063501,-1838.740676998,-1849.408957507,-1699.719823102 -gdb_32858,CCOc1cc(co1)N,6.49551,0.8008,0.72014,1.1107,77.13,-0.1765,0.051,0.2275,1569.7912,0.147042,-439.10182,-439.092502,-439.091558,-439.136985,33.791,-1760.609531408,-1770.7601169921,-1780.836029005,-1639.5423375111 -gdb_32859,CCOc1cc(c[nH]1)O,4.80083,0.8329,0.71614,2.3878,75.95,-0.1686,0.0687,0.2373,1554.6854,0.14661,-439.108257,-439.098645,-439.097701,-439.143152,34.603,-1764.6488068411,-1774.6149047791,-1784.690816792,-1643.4121855141 -gdb_32860,CCOc1[nH]cc(n1)C,4.42076,0.89103,0.75197,1.968,79.76,-0.1926,0.0582,0.2509,1541.5252,0.159202,-419.257965,-419.248506,-419.247562,-419.292847,33.971,-1846.3209857181,-1857.271645277,-1867.940553295,-1718.338642641 -gdb_32861,CCOc1nc(co1)C,6.29698,0.83106,0.74439,2.5014,76.19,-0.2124,0.0322,0.2446,1550.6498,0.146775,-439.125102,-439.11595,-439.115006,-439.159785,32.455,-1775.2191959461,-1785.473948024,-1795.549860037,-1653.849542711 -gdb_32862,CCOc1[nH]cc(n1)N,4.47255,0.89999,0.75703,1.7804,76.12,-0.1695,0.0635,0.2331,1498.052,0.148304,-435.30454,-435.29517,-435.294226,-435.339155,33.983,-1726.943046049,-1737.060373656,-1747.136285669,-1605.1705320361 -gdb_32863,CCOc1nc(co1)N,6.35219,0.83901,0.74868,2.1982,72.59,-0.1894,0.0393,0.2288,1505.0439,0.135997,-455.172718,-455.163752,-455.162808,-455.206988,32.385,-1656.494493146,-1665.976781645,-1675.459697653,-1541.2430526611 -gdb_32864,CCOc1[nH]cc(n1)O,4.53148,0.89822,0.75672,2.3016,71.83,-0.1816,0.0582,0.2398,1471.8992,0.136079,-455.185177,-455.176183,-455.175239,-455.219447,32.682,-1664.3126277771,-1673.777346024,-1683.260262032,-1549.061187292 -gdb_32865,CCOc1nc(co1)O,6.41913,0.83814,0.7483,2.2849,68.3,-0.2031,0.0318,0.2348,1477.2314,0.123746,-475.052141,-475.043515,-475.042571,-475.086135,31.025,-1593.1022789481,-1601.9093677631,-1610.7992877661,-1484.4152101121 -gdb_32866,C[NH2+]CC1=CC([O-])=CO1,3.29728,0.53646,0.47344,5.9278,91.72,-0.1902,-0.1097,0.0805,2292.1387,0.142627,-439.040219,-439.029248,-439.028304,-439.081472,36.232,-1721.954349499,-1731.0676627061,-1741.143574719,-1604.7074303941 -gdb_32867,Cc1coc(n1)CNC,5.72476,0.79121,0.7262,1.6923,79.86,-0.225,0.0096,0.2346,1613.2229,0.159504,-419.236178,-419.226843,-419.225899,-419.27121,33.045,-1832.649447135,-1843.67791781,-1854.346825828,-1704.761230408 -gdb_32868,CNCc1nc(co1)N,3.74683,0.97008,0.89906,2.2226,74.99,-0.2001,0.01,0.21,1356.8572,0.148982,-435.284227,-435.275136,-435.274191,-435.319231,32.917,-1714.196455732,-1724.48885835,-1734.564142854,-1592.66804272 -gdb_32869,CNCc1nc(co1)O,5.84379,0.7971,0.72957,1.4029,72.18,-0.2166,0.004,0.2206,1539.5975,0.136468,-455.162504,-455.153716,-455.152772,-455.196903,31.577,-1650.08511622,-1659.679101321,-1669.1620173291,-1534.914624396 -gdb_32870,Cc1cc([nH]c1)COC,6.01829,0.76428,0.69793,1.7544,85.45,-0.1929,0.0447,0.2376,1665.2999,0.170716,-403.180112,-403.17042,-403.169476,-403.215426,34.633,-1946.0716988851,-1957.7653291,-1969.027233123,-1811.9830657291 -gdb_32871,Cc1cc(oc1)COC,5.46348,0.77387,0.71909,1.1661,81.58,-0.2163,0.0157,0.232,1633.2385,0.158185,-423.047596,-423.038179,-423.037234,-423.082769,33.237,-1875.1876547361,-1886.1652971821,-1896.833577691,-1747.7481069441 -gdb_32872,COCc1cc(c[nH]1)N,6.11349,0.76777,0.6993,1.4093,81.81,-0.1711,0.0463,0.2174,1621.831,0.159828,-419.223371,-419.213838,-419.212894,-419.258236,34.599,-1824.6129393721,-1835.5171632651,-1846.186071283,-1696.6199286421 -gdb_32873,COCc1cc(co1)N,4.55698,0.83502,0.71274,1.0995,76.74,-0.1876,0.0318,0.2194,1570.8402,0.147174,-439.09085,-439.081523,-439.080579,-439.126085,33.262,-1753.7257576781,-1763.870695681,-1773.946607694,-1632.7024894111 -gdb_32874,COCc1cc(c[nH]1)O,6.21136,0.7666,0.69775,2.4765,77.24,-0.1817,0.0419,0.2236,1592.6489,0.147217,-439.101205,-439.091846,-439.090902,-439.135973,33.663,-1760.2236133731,-1770.348471088,-1780.4243831011,-1638.907298403 -gdb_32875,Cc1c[nH]c(n1)COC,6.19381,0.79756,0.71761,2.8922,80.25,-0.2056,0.0416,0.2472,1602.5377,0.159261,-419.244779,-419.235232,-419.234288,-419.280422,33.421,-1838.046652044,-1848.9420908111,-1859.610998829,-1710.541843316 -gdb_32876,Cc1coc(n1)COC,5.50915,0.80817,0.74414,1.0052,76.83,-0.2335,0.0023,0.2358,1568.9666,0.146749,-439.111341,-439.102098,-439.101154,-439.146475,32.091,-1766.584044597,-1776.781693356,-1786.857605369,-1645.4973979211 -gdb_32877,COCc1[nH]cc(n1)N,6.26471,0.80288,0.7205,2.4743,76.82,-0.1779,0.0425,0.2204,1558.2259,0.148509,-435.291893,-435.282556,-435.281612,-435.326997,33.292,-1719.0069397261,-1729.1449751301,-1739.220887143,-1597.5412776141 -gdb_32878,COCc1nc(co1)N,5.51627,0.81597,0.74895,0.4665,73.56,-0.2019,0.0043,0.2062,1523.2734,0.136022,-455.158438,-455.149426,-455.148482,-455.193149,31.933,-1647.533664626,-1656.987087711,-1666.470003719,-1532.55895561 -gdb_32879,COCc1[nH]cc(n1)O,6.35772,0.80286,0.71996,3.1847,72.32,-0.1916,0.0369,0.2285,1528.6383,0.13628,-455.17287,-455.163881,-455.162937,-455.207994,31.964,-1656.589874514,-1666.057730306,-1675.540646314,-1541.874326715 -gdb_32880,COCc1nc(co1)O,5.56458,0.81553,0.74923,1.6402,69.3,-0.2191,-0.0044,0.2147,1495.0182,0.123698,-475.037452,-475.028758,-475.027814,-475.071972,30.623,-1583.884799247,-1592.64921745,-1601.539137453,-1475.527800145 -gdb_32881,c1c(c[nH]c1CCO)N,5.09357,0.73666,0.68194,2.7279,80.29,-0.1716,0.051,0.2227,1645.0229,0.160008,-419.231375,-419.221669,-419.220725,-419.266613,35.378,-1829.635521408,-1840.4311862441,-1851.100094262,-1701.876571535 -gdb_32882,c1c(nc([nH]1)CCO)N,4.44449,0.79924,0.7147,2.5773,76.3,-0.182,0.0371,0.219,1561.5068,0.149108,-435.300612,-435.291333,-435.290389,-435.335623,33.826,-1724.478190697,-1734.6526216231,-1744.728533636,-1602.954170248 -gdb_32883,c1c(coc1CCO)N,5.58838,0.74158,0.69005,1.2408,76.3,-0.1898,0.0291,0.2189,1614.566,0.147823,-439.102669,-439.093399,-439.092455,-439.137405,33.707,-1761.142286549,-1771.322992565,-1781.398904578,-1639.805891291 -gdb_32884,c1c(nc(o1)CCO)N,4.34927,0.84076,0.71134,1.8096,71.56,-0.1987,0.0163,0.2151,1526.6034,0.136333,-455.171376,-455.162268,-455.161324,-455.206426,32.569,-1655.6523760681,-1665.045558289,-1674.528474297,-1540.890392603 -gdb_32885,[NH3+]CCC1=CC([O-])=CO1,4.27027,0.99422,0.85836,11.4378,79,-0.1505,0.0037,0.1542,1335.4045,0.14635,-439.011991,-439.003532,-439.002588,-439.045607,32.352,-1704.2410254471,-1714.9306412621,-1725.0065532751,-1582.2018201091 -gdb_32886,c1c(c[nH]c1CCO)O,5.11718,0.73569,0.68122,1.7451,75.86,-0.1826,0.0458,0.2284,1616.3295,0.147477,-439.109336,-439.099853,-439.098909,-439.144425,34.372,-1765.3258890521,-1775.3729356511,-1785.448847664,-1644.211004471 -gdb_32887,c1c(nc([nH]1)CCO)O,4.49594,0.79801,0.71389,1.7578,71.96,-0.1961,0.0299,0.2261,1534.412,0.1369,-455.181455,-455.172549,-455.171605,-455.216154,32.48,-1661.9770392791,-1671.496978318,-1680.979894326,-1546.994800155 -gdb_32888,c1c(nc(o1)CCO)O,5.43724,0.77704,0.71748,1.4954,67.83,-0.2157,0.005,0.2207,1519.3986,0.124119,-475.050379,-475.041614,-475.04067,-475.085114,31.201,-1591.9966080901,-1600.716473154,-1609.606393157,-1483.774523423 -gdb_32889,CCCc1ccn(c1)C,4.9636,0.73819,0.68273,1.9543,91.51,-0.1966,0.0478,0.2444,1752.7528,0.19443,-367.25774,-367.247787,-367.246843,-367.293723,35.945,-2131.1172003861,-2144.4247837491,-2156.872679782,-1984.3334326511 -gdb_32890,CCCc1cn(cn1)C,5.46192,0.74654,0.69585,3.6026,87.22,-0.2124,0.0357,0.2481,1711.4186,0.183391,-383.320884,-383.311212,-383.310268,-383.356423,34.531,-2022.136457338,-2034.7311904771,-2046.586090505,-1881.4514495741 -gdb_32891,CCNc1ccn(c1)C,5.94304,0.75584,0.68215,1.4983,89.49,-0.1647,0.052,0.2167,1707.83,0.182976,-383.296576,-383.286652,-383.285708,-383.332517,35.767,-2006.882968566,-2019.319569437,-2031.174469465,-1866.45021942 -gdb_32892,CCNc1cn(cn1)C,4.85041,0.82086,0.71364,2.9152,84.72,-0.1757,0.0414,0.2171,1624.7122,0.172014,-399.365029,-399.355492,-399.354548,-399.400043,34.297,-1901.233670799,-1913.0239374001,-1924.285841423,-1766.596594777 -gdb_32893,CCOc1ccn(c1)C,6.04022,0.78396,0.70315,1.4235,85.05,-0.1801,0.0474,0.2275,1647.2154,0.170476,-403.174475,-403.164807,-403.163863,-403.21004,34.581,-1942.534430652,-1954.243121083,-1965.505025106,-1808.603302255 -gdb_32894,CCOc1cn(cn1)C,6.51931,0.80016,0.72235,2.7292,80.86,-0.1905,0.0338,0.2243,1598.8221,0.159414,-419.242639,-419.233254,-419.23231,-419.277751,33.164,-1836.703782784,-1847.700878009,-1858.369786027,-1708.865766777 -gdb_32895,Cn1ccc(c1)CCO,5.03465,0.73756,0.68258,2.7082,83.78,-0.1995,0.0449,0.2443,1675.9396,0.171087,-403.178493,-403.168772,-403.167827,-403.214207,34.651,-1945.055761814,-1956.7311942681,-1967.992470782,-1811.218132258 -gdb_32896,Cn1cc(nc1)CCO,5.485,0.7432,0.69425,4.0205,79.48,-0.2162,0.0309,0.2471,1638.6413,0.160078,-419.242248,-419.232816,-419.231871,-419.277684,33.236,-1836.458426765,-1847.426029067,-1858.094309576,-1708.823723674 -gdb_32897,Cn1ccc(c1)COC,4.21271,0.85281,0.71904,0.9889,84.44,-0.1965,0.0495,0.246,1603.1973,0.170521,-403.169177,-403.159412,-403.158468,-403.205447,34.146,-1939.20988797,-1950.857710028,-1962.119614051,-1805.721153418 -gdb_32898,Cn1cc(nc1)COC,4.50687,0.85321,0.72724,2.6546,79.9,-0.2127,0.0366,0.2493,1574.3091,0.159398,-419.231911,-419.222411,-419.221467,-419.267558,32.79,-1829.9718662321,-1840.896797922,-1851.56570594,-1702.4695675401 -gdb_32899,Cc1ccc([nH]1)CCO,4.27385,0.7794,0.69684,2.2038,84.45,-0.1883,0.0459,0.2342,1645.7066,0.170998,-403.190122,-403.180343,-403.179398,-403.225728,35.201,-1952.3530639751,-1963.9921009071,-1975.253377421,-1818.4476634471 -gdb_32900,Cc1ccc(o1)CCO,4.01491,0.83179,0.7231,1.4796,80.41,-0.2047,0.0238,0.2286,1576.1025,0.158514,-423.062992,-423.053537,-423.052593,-423.09815,33.799,-1884.8487833001,-1895.8025804041,-1906.471488422,-1757.3998228731 -gdb_32901,Cc1cnc(o1)CCO,6.03409,0.76203,0.6852,1.0199,75.82,-0.2258,0.0119,0.2377,1619.4577,0.14711,-439.126001,-439.116659,-439.115714,-439.161845,32.597,-1775.783326537,-1785.9188519051,-1795.994136409,-1655.1422112511 -gdb_32902,Cc1ncc(o1)CCO,4.32173,0.82274,0.72486,2.1194,75.8,-0.227,0.0099,0.2369,1553.9209,0.147221,-439.125947,-439.116658,-439.115714,-439.161051,32.559,-1775.7494410511,-1785.918224396,-1795.994136409,-1654.643969105 -gdb_32903,CCCc1ccc([nH]1)C,4.12422,0.7876,0.69789,1.8402,92.17,-0.1849,0.0486,0.2335,1715.5494,0.194411,-367.269634,-367.25964,-367.258696,-367.305411,36.481,-2138.5807924321,-2151.8626479261,-2164.310543959,-1991.6677578431 -gdb_32904,CCCc1ccc(o1)C,3.9054,0.83739,0.72529,0.1371,88.09,-0.2012,0.0269,0.2281,1644.8683,0.181949,-387.14286,-387.133202,-387.132258,-387.178158,35.059,-2071.299904961,-2083.9040507351,-2095.758950763,-1930.8238576941 -gdb_32905,CCCc1ccc([nH]1)N,4.19533,0.78921,0.69908,1.3664,88.11,-0.1767,0.0549,0.2316,1679.2823,0.183546,-383.313847,-383.303976,-383.303032,-383.349412,36.175,-2017.7206765051,-2030.1905353531,-2042.045435381,-1877.051983975 -gdb_32906,CCCc1ccc(o1)N,4.00378,0.83908,0.72756,1.4558,84.77,-0.1764,0.0413,0.2178,1607.0273,0.171045,-403.188601,-403.179081,-403.178137,-403.223574,34.963,-1951.3986227861,-1963.2001845491,-1974.462088572,-1817.0960090611 -gdb_32907,CCCc1ccc([nH]1)O,4.24249,0.79063,0.6995,0.8187,83.67,-0.1739,0.061,0.2349,1649.0217,0.170933,-403.192499,-403.182871,-403.181927,-403.227574,35.5,-1953.8446528681,-1965.5784436591,-1976.840347682,-1819.6060450611 -gdb_32908,CCCc1cnc(o1)C,4.19589,0.82835,0.72733,1.8531,83.41,-0.2232,0.0131,0.2363,1622.6834,0.170711,-403.206002,-403.196528,-403.195584,-403.24118,33.803,-1962.3179068951,-1974.1483340721,-1985.410238095,-1828.1439325151 -gdb_32909,CCCc1cnc(o1)N,4.33082,0.8304,0.73026,2.0858,79.92,-0.1987,0.0319,0.2306,1583.4861,0.160146,-419.256709,-419.247556,-419.246612,-419.291223,33.542,-1845.5328344141,-1856.675511727,-1867.3444197451,-1717.3195680251 -gdb_32910,CCCc1cnc([nH]1)O,4.60736,0.78567,0.70352,2.333,78.96,-0.1956,0.0506,0.2462,1622.3481,0.160305,-419.262058,-419.252928,-419.251984,-419.296609,33.619,-1848.8893800551,-1860.0464900751,-1870.715398093,-1720.699331499 -gdb_32911,CCCc1cnc(o1)O,4.416,0.82865,0.73066,0.8098,75.3,-0.2152,0.0264,0.2415,1559.4301,0.148021,-439.134429,-439.125643,-439.124698,-439.168704,32.016,-1781.0719723891,-1791.5563927611,-1801.6316772651,-1659.446295482 -gdb_32912,CCCc1ncc(o1)C,4.12325,0.8412,0.73605,1.8115,83.46,-0.2231,0.0132,0.2363,1612.5896,0.170742,-403.205862,-403.196393,-403.195449,-403.241206,33.791,-1962.2300556351,-1974.0636203571,-1985.32552438,-1828.160247749 -gdb_32913,CCCc1ncc(o1)N,4.21179,0.8449,0.73912,2.6622,80.32,-0.1953,0.0255,0.2208,1572.9824,0.15977,-419.250775,-419.24144,-419.240496,-419.285781,33.703,-1841.809196008,-1852.8376666831,-1863.5065747011,-1713.904664047 -gdb_32914,CCCc1[nH]c(cn1)O,4.50954,0.79487,0.71188,2.5852,79.33,-0.1927,0.0465,0.2392,1613.175,0.159744,-419.25302,-419.243642,-419.242697,-419.288173,34.051,-1843.217953713,-1854.2194415011,-1864.8877220101,-1715.405665575 -gdb_32915,CCNc1ccc([nH]1)C,4.39504,0.80876,0.7191,1.3927,89,-0.1771,0.0534,0.2305,1655.9525,0.183132,-383.309307,-383.299447,-383.298503,-383.344976,35.908,-2014.871785645,-2027.3485470921,-2039.20344712,-1874.268354051 -gdb_32916,CCNc1ccc(o1)C,3.96179,0.8908,0.74678,1.1996,86.12,-0.1721,0.0418,0.2139,1572.5826,0.170566,-403.184093,-403.174479,-403.173534,-403.219561,34.75,-1948.5698122141,-1960.3123881311,-1971.573664645,-1814.577815444 -gdb_32917,CCNc1ccc([nH]1)N,4.49466,0.80842,0.72035,0.5708,84.84,-0.1708,0.0604,0.2313,1620.7024,0.172252,-399.353276,-399.343542,-399.342597,-399.388737,35.63,-1893.858557522,-1905.5252048501,-1916.786481364,-1759.501978023 -gdb_32918,CCNc1ccc(o1)N,4.06772,0.88625,0.74658,2.0274,81.95,-0.1736,0.0407,0.2143,1541.6697,0.159598,-419.228749,-419.219274,-419.218329,-419.263976,34.446,-1827.987682774,-1838.928302189,-1849.596582698,-1700.2218303021 -gdb_32919,CCNc1ccc([nH]1)O,4.62381,0.8031,0.71847,0.2474,80.31,-0.1701,0.0641,0.2342,1595.9804,0.159612,-419.231733,-419.22224,-419.221296,-419.266748,34.94,-1829.8601696301,-1840.7894938831,-1851.458401901,-1701.9612852501 -gdb_32920,CCNc1cnc(o1)C,4.27711,0.87709,0.74884,2.6965,81.59,-0.1906,0.0259,0.2165,1552.3395,0.159253,-419.24675,-419.237306,-419.236362,-419.282208,33.503,-1839.283472283,-1850.243544477,-1860.912452495,-1711.6625743901 -gdb_32921,CCNc1cnc(o1)N,4.71823,0.84386,0.74908,2.6929,76.84,-0.2003,0.0306,0.2308,1532.9165,0.148666,-435.296711,-435.287679,-435.286735,-435.331194,33.064,-1722.030278088,-1732.3597037371,-1742.43561575,-1600.174932887 -gdb_32922,CCNc1cnc([nH]1)O,4.97262,0.80295,0.72471,2.1289,75.76,-0.1885,0.0541,0.2426,1565.6974,0.148918,-435.300979,-435.291943,-435.290999,-435.335663,33.106,-1724.7084865,-1735.0354021131,-1745.111314126,-1602.979270608 -gdb_32923,CCNc1cnc(o1)O,4.57033,0.86672,0.75255,1.8024,72.87,-0.1913,0.0373,0.2286,1495.5681,0.136604,-455.173837,-455.165116,-455.164172,-455.208163,31.698,-1657.196675717,-1666.8327039211,-1676.315619929,-1541.980375736 -gdb_32924,CCNc1ncc(o1)C,5.84908,0.80255,0.71741,1.8522,81.63,-0.1907,0.0361,0.2268,1615.7051,0.159498,-419.253929,-419.24457,-419.243626,-419.288714,33.566,-1843.788359394,-1854.801769853,-1865.470677871,-1715.745147944 -gdb_32925,CCNc1ncc(o1)N,5.99225,0.80168,0.71848,2.8885,77.43,-0.1926,0.0347,0.2272,1578.8803,0.148482,-435.298199,-435.288974,-435.28803,-435.332858,33.306,-1722.96401148,-1733.172327892,-1743.248239905,-1601.219107863 -gdb_32926,CCNc1[nH]c(cn1)O,4.63771,0.83834,0.73049,2.2747,76.37,-0.1742,0.0601,0.2343,1545.5635,0.148477,-435.296097,-435.286785,-435.285841,-435.331031,33.656,-1721.644987562,-1731.7987106911,-1741.874622704,-1600.07264892 -gdb_32927,CCOc1ccc([nH]1)C,4.71127,0.88151,0.80022,1.1288,84.44,-0.1709,0.0628,0.2337,1507.3296,0.17062,-403.187061,-403.177477,-403.176533,-403.221919,35.12,-1950.4322589261,-1962.193660113,-1973.455564136,-1816.057481666 -gdb_32928,CCOc1ccc(o1)C,4.1483,0.91029,0.768,1.2231,81.23,-0.1906,0.0338,0.2245,1522.8624,0.157864,-423.060798,-423.051347,-423.050403,-423.096549,33.62,-1883.472028554,-1894.4283356941,-1905.097243712,-1756.3951809641 -gdb_32929,CCOc1ccc([nH]1)N,4.08391,0.92722,0.83894,1.367,80.1,-0.1785,0.0575,0.2359,1431.6556,0.159435,-419.228916,-419.219363,-419.218418,-419.264297,34.714,-1828.0924767771,-1838.9841504901,-1849.652430999,-1700.423260691 -gdb_32930,CCOc1ccc(o1)N,4.1363,0.92881,0.76893,2.2332,77.14,-0.1848,0.0393,0.2242,1480.6523,0.146808,-439.105432,-439.096059,-439.095114,-439.14171,33.434,-1762.8760939161,-1772.9921665051,-1783.067451009,-1642.5073175361 -gdb_32931,CCOc1ccc([nH]1)O,4.1186,0.93003,0.83935,1.4102,75.71,-0.1744,0.0643,0.2387,1401.7778,0.146842,-439.107206,-439.097929,-439.096984,-439.141926,34.051,-1763.9892948821,-1774.1656083351,-1784.240892839,-1642.6428594801 -gdb_32932,CCOc1cnc([nH]1)C,4.28631,0.92418,0.83955,3.566,79.82,-0.2045,0.0384,0.2429,1442.76,0.159087,-419.245869,-419.236459,-419.235515,-419.281347,33.626,-1838.7306368541,-1849.7120443541,-1860.380952372,-1711.1222891411 -gdb_32933,CCOc1cnc(o1)C,4.5091,0.89336,0.77068,2.7083,76.75,-0.2133,0.0172,0.2306,1504.0224,0.146552,-439.122413,-439.113155,-439.112211,-439.157853,32.378,-1773.531824245,-1783.720060369,-1793.795972382,-1652.637195323 -gdb_32934,CCOc1cnc(o1)N,4.74025,0.88486,0.77404,2.2236,73.02,-0.1954,0.0352,0.2306,1471.1522,0.136028,-455.172531,-455.16361,-455.162666,-455.207274,32.049,-1656.3771489631,-1665.8876753671,-1675.3705913751,-1541.4225202351 -gdb_32935,CCOc1cnc([nH]1)O,5.2798,0.82134,0.74413,2.5331,71.82,-0.1954,0.055,0.2504,1514.9187,0.135993,-455.17651,-455.167571,-455.166627,-455.21131,32.243,-1658.8740072741,-1668.3732385161,-1677.8561545241,-1543.9551465591 -gdb_32936,CCOc1cnc(o1)O,4.82919,0.88413,0.77462,1.6148,68.51,-0.2099,0.0309,0.2408,1446.1728,0.123852,-475.050319,-475.041765,-475.040821,-475.084668,30.605,-1591.9589575501,-1600.8112270131,-1609.7011470161,-1483.494654409 -gdb_32937,CCOc1[nH]c(cn1)C,6.08572,0.8091,0.72383,2.3113,80.57,-0.1911,0.0534,0.2445,1599.7625,0.159436,-419.257237,-419.24783,-419.246886,-419.291996,33.719,-1845.864159166,-1856.847449193,-1867.516357211,-1717.804632482 -gdb_32938,CCOc1ncc(o1)C,5.93758,0.83661,0.7435,0.2619,76.75,-0.2096,0.03,0.2396,1551.5199,0.147157,-439.130197,-439.121135,-439.120191,-439.164648,32.16,-1778.4163543011,-1788.727582189,-1798.803494202,-1656.901118978 -gdb_32939,CCOc1[nH]c(cn1)N,6.19409,0.81116,0.72589,1.8168,76.21,-0.1847,0.058,0.2428,1560.5298,0.14849,-435.300406,-435.29107,-435.290126,-435.335167,33.433,-1724.3489238431,-1734.487586756,-1744.563498769,-1602.668026144 -gdb_32940,CCOc1ncc(o1)N,6.08798,0.83583,0.74472,1.2917,72.63,-0.2124,0.028,0.2404,1515.0328,0.136143,-455.174742,-455.16582,-455.164876,-455.209002,31.888,-1657.764571362,-1667.2744702571,-1676.757386265,-1542.506855787 -gdb_32941,CCOc1[nH]c(cn1)O,6.23123,0.81326,0.72589,1.3438,71.81,-0.1814,0.0645,0.2458,1529.3411,0.13583,-455.177358,-455.168234,-455.16729,-455.211755,32.762,-1659.4061349061,-1668.789276983,-1678.272192991,-1544.234388064 -gdb_32942,C[NH2+]CC1=CC=C([O-])O1,2.09714,0.96258,0.83399,3.157,81.38,-0.2268,-0.0721,0.1548,1525.1148,0.144168,-439.113026,-439.102159,-439.101215,-439.153294,35.707,-1767.6413972621,-1776.8199714051,-1786.8958834181,-1649.7763817921 -gdb_32943,C[NH2+]CC1=CN=C([O-])O1,2.56977,0.8147,0.63737,4.2906,77.36,-0.243,-0.0938,0.1492,1735.5191,0.133112,-455.168349,-455.157915,-455.15697,-455.206995,34.208,-1653.752906325,-1662.3140116121,-1671.7963001111,-1541.2474452241 -gdb_32944,Cc1cnc(o1)CNC,3.42426,0.99845,0.9179,2.4113,78.91,-0.2217,0.0062,0.2278,1374.7256,0.159808,-419.238596,-419.229305,-419.22836,-419.273899,32.929,-1834.166763897,-1845.222844968,-1855.891125477,-1706.448602109 -gdb_32945,CNCc1ncc(o1)N,3.50922,0.99956,0.9218,3.4111,75.89,-0.1991,0.0181,0.2172,1338.3877,0.148763,-435.283782,-435.274598,-435.273654,-435.318871,32.889,-1713.917214227,-1724.1512585081,-1734.227170521,-1592.44213948 -gdb_32946,Cc1ccc([nH]1)COC,3.91437,0.87905,0.73887,1.7759,85.85,-0.1892,0.0415,0.2307,1579.166,0.170744,-403.182266,-403.172609,-403.171665,-403.217606,34.526,-1947.4233532711,-1959.1389463011,-1970.400850324,-1813.351035349 -gdb_32947,Cc1ccc(o1)COC,4.14053,0.86427,0.75344,0.8626,82.2,-0.2107,0.0153,0.226,1558.7716,0.158037,-423.051905,-423.042489,-423.041544,-423.087118,33.229,-1877.891591017,-1888.869860972,-1899.538141481,-1750.477143585 -gdb_32948,COCc1ccc([nH]1)N,4.06111,0.86977,0.73847,1.0462,82.1,-0.1773,0.0468,0.2241,1550.5075,0.159796,-419.226234,-419.216677,-419.215733,-419.261429,34.328,-1826.409497639,-1837.2986613161,-1847.967569334,-1698.6235648791 -gdb_32949,COCc1ccc(o1)N,4.24422,0.86657,0.75574,0.7197,79.33,-0.1841,0.0285,0.2127,1520.5996,0.147185,-439.098727,-439.089496,-439.088552,-439.133473,33.125,-1758.6686460711,-1768.873824938,-1778.949736951,-1637.3385259031 -gdb_32950,COCc1ccc([nH]1)O,4.11432,0.87041,0.73967,0.5356,77.76,-0.1795,0.0492,0.2287,1521.9009,0.14731,-439.105211,-439.095967,-439.095023,-439.139845,33.482,-1762.7374144271,-1772.9344356771,-1783.01034769,-1641.337013251 -gdb_32951,Cc1[nH]c(cn1)COC,4.24317,0.86544,0.74086,3.6257,81.03,-0.2094,0.0301,0.2395,1558.3466,0.159437,-419.243943,-419.234464,-419.233519,-419.279347,33.213,-1837.52205452,-1848.4601638991,-1859.128444408,-1709.867271141 -gdb_32952,Cc1ncc(o1)COC,4.42185,0.85987,0.75703,2.0421,77.3,-0.2338,0.0026,0.2364,1533.0744,0.14678,-439.114509,-439.105269,-439.104325,-439.149623,31.98,-1768.571993109,-1778.7715243951,-1788.847436408,-1647.4727962531 -gdb_32953,COCc1cnc(o1)N,4.57932,0.86103,0.75962,1.6469,74.16,-0.2071,0.0195,0.2266,1494.7755,0.136236,-455.166218,-455.157325,-455.156381,-455.200589,31.722,-1652.4156846461,-1661.9437813021,-1671.4266973101,-1537.22762257 -gdb_32954,COCc1cnc([nH]1)O,3.72186,0.9621,0.88193,0.9596,71.45,-0.2064,0.035,0.2414,1339.8241,0.136826,-455.174714,-455.165969,-455.165025,-455.208921,31.607,-1657.7470011101,-1667.3679690981,-1676.8508851061,-1542.456027558 -gdb_32955,Cc1cnc([nH]1)COC,4.02558,0.90338,0.75096,3.2218,80.49,-0.2047,0.0372,0.242,1536.0945,0.159551,-419.2441,-419.234655,-419.233711,-419.279357,33.193,-1837.620573433,-1848.580018118,-1859.248926136,-1709.8735462311 -gdb_32956,Cc1cnc(o1)COC,3.77042,0.97086,0.89729,1.5641,76.07,-0.2337,-0.0016,0.2321,1373.9859,0.147057,-439.113846,-439.104668,-439.103724,-439.149153,31.947,-1768.1559546421,-1778.394391486,-1788.470303499,-1647.177867023 -gdb_32957,COCc1[nH]c(cn1)N,4.12415,0.90251,0.75314,2.6825,76.65,-0.1919,0.042,0.2339,1501.5302,0.148616,-435.287252,-435.277912,-435.276968,-435.322418,32.94,-1716.0946704571,-1726.2308233341,-1736.306735347,-1594.667913903 -gdb_32958,COCc1ncc(o1)N,3.8256,0.97839,0.90228,2.5937,73.24,-0.2036,0.0099,0.2135,1333.9117,0.136131,-455.159698,-455.150708,-455.149764,-455.194425,31.867,-1648.3243259661,-1657.7915542491,-1667.2744702571,-1533.3596570941 -gdb_32959,COCc1[nH]c(cn1)O,4.19626,0.8995,0.75419,2.0916,72.63,-0.1946,0.0409,0.2355,1475.0031,0.136026,-455.164987,-455.155935,-455.154991,-455.199623,32.137,-1651.6432210671,-1661.0715437921,-1670.5544598,-1536.621448876 -gdb_32960,c1cc([nH]c1CCO)N,4.33529,0.78204,0.69807,1.7588,80.42,-0.1794,0.0526,0.232,1608.5523,0.160176,-419.234333,-419.224708,-419.223764,-419.26957,34.89,-1831.49169303,-1842.3381860951,-1853.007094113,-1703.732115648 -gdb_32961,c1cc(oc1CCO)N,4.11374,0.83343,0.72514,1.6779,77.13,-0.1797,0.0384,0.218,1538.9734,0.147645,-439.108944,-439.099651,-439.098707,-439.143721,33.687,-1765.0799055241,-1775.2461788331,-1785.322090846,-1643.7692381351 -gdb_32962,c1c(oc(n1)CCO)N,6.13522,0.76579,0.68724,2.068,72.58,-0.1974,0.0248,0.2221,1577.1744,0.136149,-455.17093,-455.161712,-455.160768,-455.20636,32.512,-1655.372507054,-1664.6966632851,-1674.179579293,-1540.848977009 -gdb_32963,c1c(oc(n1)N)CCO,4.45924,0.82453,0.72769,2.0321,72.34,-0.202,0.0288,0.2308,1515.2986,0.136694,-455.17687,-455.16792,-455.166976,-455.211274,32.276,-1659.099910514,-1668.592239157,-1678.075155165,-1543.932556235 -gdb_32964,[NH3+]CCC1=CC=C([O-])O1,3.48889,0.85654,0.71546,5.0265,82.18,-0.1664,-0.0032,0.1632,1544.5849,0.146669,-439.098074,-439.088521,-439.087576,-439.133096,34.707,-1758.2588826941,-1768.2620036631,-1778.3372881671,-1637.1019550101 -gdb_32965,[NH3+]CCC1=NC=C([O-])O1,3.57498,0.90353,0.74571,5.5929,77.65,-0.1838,-0.0091,0.1746,1472.9381,0.135378,-455.157264,-455.148084,-455.14714,-455.191835,33.15,-1646.7969690601,-1656.1449706331,-1665.627886641,-1531.7344087841 -gdb_32966,c1cc([nH]c1CCO)O,4.37914,0.78362,0.69836,1.788,75.98,-0.1772,0.058,0.2352,1578.3497,0.147544,-439.112971,-439.103578,-439.102634,-439.147784,34.209,-1767.6068842671,-1777.7104066761,-1787.786318689,-1646.3188072021 -gdb_32967,c1c([nH]c(n1)O)CCO,4.75658,0.77926,0.70232,2.4794,71.38,-0.1991,0.0474,0.2465,1551.4323,0.136861,-455.1823,-455.173388,-455.172444,-455.216656,32.343,-1662.5072843841,-1672.0234583691,-1681.506374377,-1547.309809673 -gdb_32968,c1c(oc(n1)O)CCO,4.55432,0.82279,0.7278,1.2632,67.72,-0.2188,0.0229,0.2418,1490.9107,0.124531,-475.054401,-475.045801,-475.044857,-475.08859,30.767,-1594.520449288,-1603.343853337,-1612.23377334,-1485.955744707 -gdb_32969,c1c([nH]c(n1)CCO)O,4.70869,0.78092,0.70837,1.9885,71.79,-0.1969,0.0408,0.2378,1548.6972,0.136487,-455.173925,-455.164826,-455.163882,-455.208816,32.716,-1657.2518965091,-1666.6507263111,-1676.1336423191,-1542.390139113 -gdb_32970,CCCc1cccn1C,3.13455,1.01413,0.82113,2.001,90.39,-0.1908,0.0481,0.2388,1481.1821,0.194577,-367.258067,-367.24819,-367.247246,-367.294201,35.789,-2131.322395829,-2144.6776698761,-2157.125565909,-1984.6333819531 -gdb_32971,CCCc1cncn1C,3.1871,1.01069,0.82099,4.0104,85.64,-0.2103,0.0354,0.2457,1460.158,0.183626,-383.318599,-383.309047,-383.308103,-383.353782,34.344,-2020.702599273,-2033.3726334921,-2045.22753352,-1879.7941983051 -gdb_32972,CCCc1nccn1C,3.14259,1.04083,0.83784,3.6435,85.75,-0.2101,0.0351,0.2452,1442.3436,0.183483,-383.320336,-383.310743,-383.309798,-383.35565,34.463,-2021.792582406,-2034.4368887561,-2046.291161275,-1880.9663851171 -gdb_32973,CCNc1cccn1C,3.22535,1.06661,0.85147,1.5987,87.36,-0.1852,0.0513,0.2365,1418.1303,0.183468,-383.299583,-383.28996,-383.289015,-383.334781,35.183,-2008.769888129,-2021.3953692091,-2033.249641728,-1867.8708997961 -gdb_32974,CCOc1cccn1C,2.75756,1.29923,0.95962,2.1023,82.97,-0.1906,0.0491,0.2396,1279.3512,0.170706,-403.17521,-403.165738,-403.164794,-403.210433,34.279,-1942.9956497671,-1954.827331962,-1966.089235985,-1808.8499132921 -gdb_32975,CCOc1cncn1C,2.79602,1.29782,0.95958,3.9412,78.3,-0.2098,0.036,0.2458,1259.7432,0.159486,-419.234177,-419.2248,-419.223856,-419.270013,32.874,-1831.393801626,-1842.3959169231,-1853.064824941,-1704.010102135 -gdb_32976,CCOc1nccn1C,3.26576,1.12939,0.85263,2.4848,79.14,-0.1958,0.0493,0.2452,1371.7289,0.159536,-419.247622,-419.238157,-419.237213,-419.28324,33.103,-1839.830660131,-1850.777554636,-1861.446462654,-1712.310163678 -gdb_32977,Cn1cccc1CCO,3.15053,1.0125,0.82015,0.9079,82.82,-0.1955,0.0428,0.2383,1416.8297,0.171354,-403.179203,-403.16962,-403.168676,-403.214659,34.469,-1945.501293204,-1957.2633219001,-1968.525225923,-1811.501766326 -gdb_32978,Cn1ccnc1CCO,3.16218,1.03765,0.83529,2.507,78.27,-0.2143,0.03,0.2443,1380.3299,0.160131,-419.241419,-419.232025,-419.231081,-419.276945,33.158,-1835.938221804,-1846.9296694481,-1857.598577466,-1708.359994523 -gdb_32979,Cn1cncc1CCO,3.20547,1.0087,0.81963,2.6301,78.13,-0.2149,0.0305,0.2454,1396.0657,0.160241,-419.239539,-419.230196,-419.229251,-419.274683,33.067,-1834.758504884,-1845.781955487,-1856.450235996,-1706.940569165 -gdb_32980,Cn1cccc1COC,3.23814,1.04995,0.80491,2.9586,83.67,-0.1919,0.0498,0.2417,1441.8973,0.170493,-403.167309,-403.157576,-403.156631,-403.203341,34.041,-1938.0377011581,-1949.705603504,-1960.966880018,-1804.3996194641 -gdb_32981,Cn1cncc1COC,3.39009,1.0932,0.87453,4.1159,79.61,-0.219,0.0245,0.2435,1343.8281,0.159918,-419.23166,-419.2224,-419.221456,-419.266392,32.501,-1829.814361473,-1840.8898953231,-1851.558803341,-1701.7378920461 -gdb_32982,Cn1ccnc1COC,2.71973,1.32419,1.05273,2.7059,78.25,-0.219,0.0206,0.2395,1199.9738,0.160205,-419.233325,-419.224189,-419.223245,-419.267774,32.521,-1830.859163958,-1842.0125089241,-1852.681416942,-1702.605109484 -gdb_32983,CCCc1ccccc1,4.37956,0.8504,0.76122,0.3199,93.33,-0.2358,0.0047,0.2405,1570.1475,0.184655,-350.035189,-350.026481,-350.025537,-350.069462,32.906,-2140.411236185,-2153.6121430181,-2165.467043046,-1999.548015865 -gdb_32984,CCCc1ccncc1,4.58236,0.84708,0.76442,2.655,88.61,-0.248,-0.0175,0.2306,1541.9727,0.17321,-366.083708,-366.07514,-366.074195,-366.117927,31.751,-2022.2531740121,-2034.6527518521,-2045.914028366,-1887.7334421731 -gdb_32985,CCCc1cccnc1,4.49714,0.85683,0.76886,2.3483,88.87,-0.2471,-0.0191,0.228,1537.4378,0.173141,-366.08301,-366.074442,-366.073498,-366.117265,31.79,-2021.81517273,-2034.21475057,-2045.476654593,-1887.318031215 -gdb_32986,CCCc1cnccn1,4.65615,0.88223,0.78859,0.6746,85.3,-0.2427,-0.0461,0.1966,1489.1418,0.161154,-382.130167,-382.121701,-382.120757,-382.164411,30.91,-1902.802443299,-1914.376846804,-1925.045754822,-1774.675773152 -gdb_32987,CCCc1cncnc1,4.6212,0.86255,0.77693,2.8092,84.03,-0.2468,-0.0369,0.21,1505.4187,0.161448,-382.133539,-382.125048,-382.124103,-382.16775,30.846,-1904.918403647,-1916.4771194271,-1927.145399936,-1776.7710257031 -gdb_32988,CCCc1ccccn1,4.52377,0.8784,0.78262,1.6714,89.31,-0.2468,-0.0194,0.2274,1518.7897,0.173018,-366.085726,-366.077154,-366.076209,-366.120007,31.862,-2023.519487174,-2035.9165549781,-2047.177831492,-1889.038660893 -gdb_32989,CCCc1ncccn1,4.58291,0.90326,0.81039,1.5322,84.73,-0.2439,-0.0353,0.2086,1467.3689,0.161304,-382.13763,-382.129146,-382.128201,-382.171999,30.905,-1907.485542966,-1919.0486513091,-1929.716931818,-1779.4373114441 -gdb_32990,CCCc1cnccn1,4.65382,0.8824,0.78885,0.675,85.3,-0.2427,-0.0461,0.1966,1488.8703,0.161155,-382.130166,-382.1217,-382.120756,-382.164408,30.91,-1902.80181579,-1914.376219295,-1925.045127313,-1774.673890625 -gdb_32991,CCCc1ccncn1,4.72866,0.8765,0.78663,2.37,84.3,-0.2474,-0.0354,0.212,1489.9609,0.161401,-382.137226,-382.128749,-382.127805,-382.171525,30.846,-1907.23202933,-1918.7995302361,-1929.468438254,-1779.139872178 -gdb_32992,CCCc1ncncn1,4.78949,0.90182,0.81533,0.9747,79.55,-0.2654,-0.0467,0.2187,1438.3128,0.149751,-398.191842,-398.183441,-398.182496,-398.226221,29.903,-1792.89988953,-1803.6259008671,-1813.701185371,-1671.2353070651 -gdb_32993,CCNc1ccccc1,4.82832,0.88457,0.75619,1.8688,92.55,-0.1898,0.0114,0.2013,1529.0231,0.173234,-366.081558,-366.072963,-366.072019,-366.11508,32.89,-2020.904029662,-2033.2866647591,-2044.548568782,-1885.94692405 -gdb_32994,CCNc1cccnc1,4.92338,0.89611,0.76674,3.4841,88.43,-0.2018,-0.0107,0.1911,1493.0016,0.161699,-382.128807,-382.120347,-382.119402,-382.162289,31.776,-1901.949031059,-1913.527199618,-1924.195480127,-1773.344199054 -gdb_32995,CCNc1cnccn1,5.04258,0.91969,0.78608,2.6043,85.16,-0.2108,-0.0317,0.1791,1448.2798,0.149769,-398.183833,-398.175374,-398.17443,-398.217771,30.884,-1787.874169949,-1798.563785764,-1808.639697777,-1665.9328560151 -gdb_32996,CCNc1cncnc1,5.10188,0.89904,0.77299,4.3496,83.8,-0.215,-0.029,0.186,1462.9025,0.149936,-398.179471,-398.171087,-398.170143,-398.213,30.819,-1785.136975691,-1795.873654681,-1805.949566694,-1662.9390105761 -gdb_32997,CCNc1ccccn1,4.94582,0.90946,0.77669,1.9702,88.82,-0.1994,-0.0071,0.1923,1481.7447,0.1617,-382.139517,-382.131003,-382.130059,-382.173297,31.781,-1908.669652449,-1920.213935522,-1930.88284354,-1780.251818126 -gdb_32998,CCNc1ncccn1,5.04273,0.94441,0.80694,0.452,84.54,-0.213,-0.0236,0.1894,1424.9106,0.150113,-398.198253,-398.189804,-398.188859,-398.232725,30.717,-1796.922849729,-1807.618740634,-1817.694025138,-1675.316625601 -gdb_32999,CCNc1cnccn1,5.04257,0.9197,0.78609,2.6039,85.16,-0.2108,-0.0317,0.1791,1448.2776,0.14977,-398.183832,-398.175374,-398.17443,-398.217769,30.884,-1787.87354244,-1798.563785764,-1808.639697777,-1665.931600997 -gdb_33000,CCNc1ccncn1,5.20195,0.9056,0.77883,4.2489,83.48,-0.2229,-0.0148,0.2081,1455.1171,0.150162,-398.195413,-398.186873,-398.185928,-398.230001,30.758,-1795.140724169,-1805.779511755,-1815.854796259,-1673.607291085 -gdb_33001,CCNc1ncncn1,4.27731,1.06561,0.91928,2.8416,78.31,-0.2406,-0.0331,0.2075,1279.5187,0.139117,-414.257069,-414.248915,-414.247971,-414.290856,29.424,-1685.226247729,-1695.218073536,-1704.700989544,-1569.567553903 -gdb_33002,CCOc1ccccc1,4.88886,0.92017,0.78201,1.2966,87.35,-0.2141,0.0046,0.2187,1471.5134,0.160843,-385.958759,-385.950484,-385.949539,-385.992049,31.428,-1956.117490466,-1967.812375699,-1978.480656208,-1827.752366899 -gdb_33003,CCOc1ccncc1,5.1339,0.91641,0.78528,3.3838,82.54,-0.2427,-0.0056,0.2372,1443.7337,0.149491,-402.009222,-402.001111,-402.000167,-402.042414,30.214,-1839.1793057891,-1850.087922245,-1860.163834258,-1717.130060307 -gdb_33004,CCOc1cccnc1,4.98389,0.93229,0.7932,2.0473,83.12,-0.2284,-0.0182,0.2101,1435.9252,0.149315,-402.005327,-401.997194,-401.99625,-402.038565,30.305,-1836.7351582341,-1847.629969492,-1857.705881505,-1714.714778166 -gdb_33005,CCOc1cnccn1,5.18435,0.9624,0.82002,1.7792,79.5,-0.2394,-0.0405,0.1989,1383.1361,0.137485,-418.061982,-418.053953,-418.053009,-418.095236,29.329,-1723.682509285,-1733.753401226,-1743.236317234,-1608.0495433281 -gdb_33006,CCOc1cncnc1,5.15807,0.9363,0.80043,3.4755,78.44,-0.2441,-0.0372,0.2069,1405.5586,0.137595,-418.054682,-418.046642,-418.045698,-418.087921,29.333,-1719.1016935851,-1729.165682927,-1738.648598935,-1603.459314993 -gdb_33007,CCOc1ccccn1,5.02392,0.95924,0.81361,0.4893,83.37,-0.2265,-0.0153,0.2111,1411.8444,0.1494,-402.018698,-402.010568,-402.009623,-402.05195,30.275,-1845.125581073,-1856.022274858,-1866.097559362,-1723.113986131 -gdb_33008,CCOc1ncccn1,5.15001,0.98806,0.83766,1.7805,78.74,-0.2477,-0.0356,0.2121,1364.5667,0.137764,-418.071348,-418.063359,-418.062414,-418.104521,29.197,-1729.559758579,-1739.65575088,-1749.138039379,-1613.875964393 -gdb_33009,CCOc1cnccn1,5.18435,0.9624,0.82002,1.7792,79.5,-0.2394,-0.0405,0.1989,1383.1362,0.137485,-418.061982,-418.053953,-418.053009,-418.095236,29.329,-1723.682509285,-1733.753401226,-1743.236317234,-1608.049543328 -gdb_33010,CCOc1ccncn1,5.26357,0.95675,0.81785,2.2053,78.29,-0.2534,-0.025,0.2284,1383.8242,0.137911,-418.072077,-418.064067,-418.063123,-418.105321,29.187,-1730.01721264,-1740.100027252,-1749.58294326,-1614.3779715931 -gdb_33011,CCOc1ncncn1,5.39874,0.98562,0.84222,2.0349,73.42,-0.2685,-0.0459,0.2226,1336.9489,0.126344,-434.127733,-434.119852,-434.118908,-434.160909,28.121,-1616.3376822,-1625.61226522,-1634.502185223,-1507.033144508 -gdb_33012,CNCc1ncccn1,3.79068,1.0966,0.96411,2.7516,79.74,-0.2164,-0.0409,0.1755,1263.8098,0.150259,-398.171788,-398.163532,-398.162587,-398.205649,30.104,-1780.315824044,-1791.132824186,-1801.20810869,-1658.326191917 -gdb_33013,CNCc1ncncn1,3.95824,1.09353,0.96182,0.4465,74.56,-0.2268,-0.0524,0.1744,1241.2204,0.138558,-414.225659,-414.217464,-414.21652,-414.259529,29.176,-1665.516190039,-1675.482287977,-1684.965203985,-1549.90957946 -gdb_33014,COCc1ccccc1,4.79268,0.9038,0.76946,1.2319,86.55,-0.235,0.0035,0.2385,1484.3398,0.160681,-385.946419,-385.937893,-385.936948,-385.981305,31.164,-1948.374029406,-1959.91140988,-1970.579690389,-1821.0104102031 -gdb_33015,COCc1ccncc1,5.03491,0.90019,0.77106,3.4465,81.79,-0.2476,-0.0176,0.23,1457.6374,0.149146,-401.994812,-401.986436,-401.985492,-402.029185,30.059,-1830.1369010991,-1840.8792276701,-1850.955139683,-1708.8287437461 -gdb_33016,COCc1cccnc1,4.93577,0.90853,0.77926,2.5022,82.05,-0.2479,-0.0181,0.2297,1450.3149,0.149226,-401.993999,-401.985642,-401.984698,-402.028297,30.04,-1829.626736282,-1840.3809855241,-1850.456897537,-1708.271515754 -gdb_33017,COCc1cnccn1,4.98244,0.9428,0.80076,1.5784,78.35,-0.2431,-0.0459,0.1973,1402.6902,0.137184,-418.040948,-418.03269,-418.031746,-418.075001,29.231,-1710.4834849791,-1720.4106773591,-1729.893593367,-1595.351898713 -gdb_33018,COCc1cncnc1,5.05452,0.92154,0.78868,3.5786,77.25,-0.2466,-0.0364,0.2102,1415.8532,0.137482,-418.043686,-418.035383,-418.034439,-418.078382,29.116,-1712.201604621,-1722.1005590961,-1731.583475104,-1597.473506642 -gdb_33019,COCc1ccccn1,4.91011,0.92889,0.78886,0.9393,82.3,-0.2476,-0.0191,0.2285,1438.399,0.149089,-401.997626,-401.989272,-401.988328,-402.031656,30.16,-1831.902711425,-1842.6588431941,-1852.734755207,-1710.3793184851 -gdb_33020,COCc1ncccn1,4.71569,0.95347,0.85009,1.4461,77.88,-0.2477,-0.0388,0.2089,1374.1674,0.13734,-418.044038,-418.035761,-418.034816,-418.078806,29.122,-1712.422487789,-1722.3377574981,-1731.820045997,-1597.739570458 -gdb_33021,COCc1cnccn1,4.98244,0.9428,0.80076,1.5784,78.35,-0.2431,-0.0459,0.1973,1402.6903,0.137184,-418.040948,-418.03269,-418.031746,-418.075,29.231,-1710.4834849791,-1720.4106773591,-1729.893593367,-1595.351271204 -gdb_33022,COCc1ccncn1,5.15311,0.92588,0.79268,2.6974,77.24,-0.2492,-0.0355,0.2137,1410.2499,0.137417,-418.048872,-418.040631,-418.039687,-418.082761,29.165,-1715.4558662951,-1725.393726328,-1734.876642336,-1600.2213685531 -gdb_33023,COCc1ncncn1,5.35642,0.94543,0.81178,1.5977,72.82,-0.2642,-0.0497,0.2145,1371.8232,0.125397,-434.098074,-434.089885,-434.088941,-434.132151,28.272,-1597.726392769,-1606.807703017,-1615.69762302,-1488.9872406861 -gdb_33024,c1ccc(cc1)CCO,4.47839,0.84916,0.7607,1.3416,85.58,-0.2398,0.0022,0.242,1498.8156,0.161264,-385.95551,-385.947041,-385.946097,-385.989506,31.618,-1954.0787137251,-1965.651862212,-1976.32077023,-1826.1566115121 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-gdb_33081,CCNc1cc([nH]c1)C,6.0442,0.74431,0.67231,1.3758,88.98,-0.1655,0.0568,0.2223,1729.5062,0.182794,-383.307884,-383.297882,-383.296938,-383.343169,36.552,-2013.978840338,-2026.3664955071,-2038.221395535,-1873.134445288 -gdb_33082,CCNc1c[nH]c(n1)C,5.82104,0.77747,0.6973,2.5896,84.79,-0.1724,0.0437,0.2161,1663.6803,0.171462,-399.376646,-399.36685,-399.365906,-399.412323,35.181,-1908.523442852,-1920.151184622,-1931.413088645,-1774.302405297 -gdb_33083,CCNc1cc([nH]c1)N,6.1705,0.74629,0.67403,1.6019,84.78,-0.1605,0.063,0.2235,1687.1807,0.171976,-399.352352,-399.342523,-399.341579,-399.387231,36.262,-1893.278739206,-1904.8857731791,-1916.147677202,-1758.556949469 -gdb_33084,CCNc1cc([nH]c1)O,6.25123,0.74645,0.67351,0.7956,79.92,-0.1612,0.0716,0.2328,1655.9699,0.159206,-419.231292,-419.22158,-419.220635,-419.265928,35.696,-1829.583438161,-1840.3753379431,-1851.043618452,-1701.44672787 -gdb_33085,CCNc1c[nH]c(n1)O,6.02384,0.78236,0.70047,1.4118,75.86,-0.1699,0.066,0.236,1589.6659,0.148626,-435.306821,-435.297696,-435.296752,-435.340909,33.767,-1728.374394078,-1738.64546139,-1748.721373403,-1606.271182822 -gdb_33086,CCNc1cc(oc1)C,6.30404,0.74688,0.6773,1.4644,84.68,-0.1828,0.0352,0.218,1703.2068,0.170521,-403.179683,-403.170094,-403.16915,-403.214548,34.928,-1945.802497524,-1957.5607611661,-1968.822665189,-1811.432112827 -gdb_33087,CCNc1coc(n1)C,6.11316,0.77719,0.7004,1.1216,80.44,-0.1905,0.0204,0.2109,1641.5158,0.159197,-419.248897,-419.239476,-419.238532,-419.28382,33.721,-1840.630734106,-1851.6052390071,-1862.274147025,-1712.674118898 -gdb_33088,CCNc1cc(oc1)N,6.43572,0.75161,0.68036,1.132,80.89,-0.1682,0.0539,0.2222,1656.8988,0.159621,-419.226505,-419.217067,-419.216123,-419.260921,34.948,-1826.579552578,-1837.543389826,-1848.212297844,-1698.304790307 -gdb_33089,CCNc1coc(n1)N,6.2401,0.78429,0.70513,0.3955,76.52,-0.1781,0.045,0.2231,1593.7202,0.148673,-435.300522,-435.291458,-435.290514,-435.334564,33.545,-1724.421714887,-1734.731060248,-1744.806972261,-1602.289638217 -gdb_33090,CCNc1coc(n1)O,6.36526,0.78187,0.70407,2.1945,71.91,-0.1893,0.039,0.2283,1569.0847,0.13619,-455.175357,-455.166544,-455.1656,-455.209257,32.289,-1658.1504893971,-1667.728786773,-1677.211702781,-1542.666870582 -gdb_33091,CCOc1cc([nH]c1)C,6.10425,0.77173,0.69404,2.2402,84.73,-0.181,0.0523,0.2333,1667.6847,0.17032,-403.185463,-403.175698,-403.174754,-403.220526,35.365,-1949.4294995441,-1961.077321602,-1972.339225625,-1815.183361629 -gdb_33092,CCOc1c[nH]c(n1)C,4.40922,0.88772,0.7493,2.5533,80.61,-0.1858,0.0362,0.2219,1542.6298,0.158902,-419.25397,-419.244331,-419.243387,-419.290005,33.975,-1843.814087263,-1854.651795202,-1865.32070322,-1716.555262063 -gdb_33093,CCOc1cc([nH]c1)N,6.22595,0.77394,0.69603,1.6612,80.6,-0.1726,0.0586,0.2312,1625.7912,0.159498,-419.230104,-419.220508,-419.219564,-419.264774,35.08,-1828.837957469,-1839.702648295,-1850.371556313,-1700.7225824841 -gdb_33094,CCOc1c[nH]c(n1)N,4.50955,0.89317,0.75367,2.6756,76.66,-0.1734,0.0504,0.2239,1501.184,0.148278,-435.302167,-435.292837,-435.291893,-435.336927,33.8,-1725.453967192,-1735.5963951591,-1745.672307172,-1603.772441984 -gdb_33095,CCOc1cc([nH]c1)O,6.30963,0.77436,0.69573,0.965,75.8,-0.1734,0.0702,0.2435,1594.6136,0.146747,-439.108984,-439.099522,-439.098578,-439.143382,34.49,-1765.1050058841,-1775.165230172,-1785.241142185,-1643.5565125841 -gdb_33096,CCOc1c[nH]c(n1)O,4.58926,0.89171,0.75366,1.3028,71.95,-0.1806,0.0572,0.2378,1474.9279,0.13599,-455.183348,-455.174356,-455.173412,-455.21786,32.609,-1663.1649138161,-1672.630887081,-1682.113803089,-1548.065330509 -gdb_33097,CCOc1cc(oc1)C,6.36879,0.7748,0.69984,0.5851,80.48,-0.1989,0.03,0.2288,1640.7025,0.158069,-423.056334,-423.047003,-423.046058,-423.090945,33.681,-1880.670828378,-1891.702436598,-1902.370717107,-1752.878620528 -gdb_33098,CCOc1coc(n1)C,4.64688,0.88104,0.75102,0.6666,76.42,-0.2051,0.0112,0.2163,1524.1104,0.146533,-439.124288,-439.114976,-439.114032,-439.159668,32.552,-1774.7084036201,-1784.8627542581,-1794.938666271,-1653.7761241581 -gdb_33099,CCOc1cc(oc1)N,6.50729,0.78007,0.70328,1.141,76.79,-0.1781,0.0489,0.2271,1594.6101,0.147176,-439.103226,-439.094045,-439.093101,-439.137407,33.699,-1761.4918090621,-1771.7283633791,-1781.804275392,-1639.807146309 -gdb_33100,CCOc1coc(n1)N,4.78443,0.88774,0.7564,1.859,72.61,-0.1875,0.0357,0.2231,1480.4775,0.135955,-455.175652,-455.166676,-455.165732,-455.210253,32.426,-1658.3356045521,-1667.8116179611,-1677.294533969,-1543.291869546 -gdb_33101,C[NH2+]CC1=COC([O-])=C1,4.81095,0.78391,0.70599,4.4091,75.53,-0.2348,-0.0114,0.2233,1586.8563,0.147606,-439.117313,-439.108502,-439.107558,-439.15159,31.867,-1770.3315283451,-1780.8002609921,-1790.876173005,-1648.7071064561 -gdb_33102,C[NH2+]CC1=COC([O-])=N1,4.49629,0.85174,0.74038,5.7349,72.03,-0.214,0.0212,0.2352,1504.851,0.136973,-455.187047,-455.178421,-455.177477,-455.221046,31.255,-1665.4860696071,-1675.1817111661,-1684.6646271741,-1550.064574183 -gdb_33103,Cc1cc(c[nH]1)COC,6.27439,0.74881,0.6776,1.0059,84.76,-0.1899,0.0527,0.2425,1693.2204,0.170359,-403.179168,-403.169277,-403.168333,-403.215544,34.828,-1945.4793303891,-1957.048086313,-1968.309990336,-1812.0571117911 -gdb_33104,Cc1[nH]cc(n1)COC,6.17348,0.77849,0.70042,2.288,80.24,-0.2066,0.0394,0.2459,1630.9629,0.159036,-419.243818,-419.234185,-419.233241,-419.279639,33.535,-1837.443615895,-1848.2850888881,-1858.953996906,-1710.0505037691 -gdb_33105,COCc1cc([nH]c1)N,6.39746,0.75037,0.67907,1.301,80.51,-0.1801,0.0591,0.2392,1651.7483,0.159545,-419.223387,-419.213664,-419.21272,-419.259173,34.521,-1824.622979516,-1835.4079766991,-1846.076884717,-1697.207904575 -gdb_33106,COCc1cc([nH]c1)O,6.47653,0.75083,0.67857,0.9739,75.87,-0.1786,0.0675,0.2461,1619.9622,0.146794,-439.102144,-439.092577,-439.091633,-439.138142,33.916,-1760.8128443241,-1770.8071801671,-1780.88309218,-1640.2683654241 -gdb_33107,COCc1c[nH]c(n1)O,6.36427,0.78321,0.70355,0.9683,71.55,-0.1985,0.0559,0.2545,1556.9581,0.136157,-455.173877,-455.164894,-455.16395,-455.208508,32.051,-1657.2217760771,-1666.6933969231,-1676.1763129311,-1542.196866341 -gdb_33108,Cc1cc(co1)COC,6.51082,0.7528,0.68344,1.5545,80.5,-0.2073,0.0288,0.2361,1665.892,0.158017,-423.04946,-423.039968,-423.039024,-423.084738,33.337,-1876.3573315121,-1887.287910783,-1897.956818801,-1748.9836721651 -gdb_33109,Cc1nc(co1)COC,6.43609,0.77981,0.70475,0.3174,75.97,-0.2275,0.0136,0.2411,1607.4329,0.146556,-439.114995,-439.105637,-439.104692,-439.150363,32.194,-1768.8769624831,-1779.0024477071,-1789.077732211,-1647.937152913 -gdb_33110,COCc1cc(oc1)N,6.64005,0.75677,0.68577,1.9644,76.81,-0.1815,0.0449,0.2263,1621.0239,0.147,-439.09578,-439.08639,-439.085445,-439.130862,33.363,-1756.8193770481,-1766.924781984,-1777.000066488,-1635.7000999041 -gdb_33111,COCc1coc(n1)N,6.55862,0.78622,0.70878,1.1512,72.2,-0.203,0.0347,0.2377,1560.8347,0.136019,-455.166146,-455.157155,-455.15621,-455.200639,31.98,-1652.3705039981,-1661.8371047721,-1671.319393271,-1537.2589980201 -gdb_33112,c1c(c[nH]c1N)CCO,4.74103,0.74585,0.67752,2.2314,79.71,-0.1824,0.0544,0.2368,1645.4048,0.160134,-419.232819,-419.223155,-419.222211,-419.26806,35.033,-1830.541644404,-1841.3636646181,-1852.032572636,-1702.784577058 -gdb_33113,c1c(coc1N)CCO,4.96338,0.74911,0.68208,1.75,76.02,-0.1837,0.04,0.2237,1616.9442,0.14762,-439.105415,-439.096074,-439.09513,-439.140269,33.832,-1762.865426263,-1773.00157914,-1783.077491153,-1641.603077067 -gdb_33114,c1c(nc(o1)N)CCO,4.64496,0.79748,0.71349,2.939,71.57,-0.2066,0.0288,0.2354,1540.0233,0.136764,-455.176715,-455.16782,-455.166876,-455.211012,32.411,-1659.002646619,-1668.529488257,-1678.012404265,-1543.768148877 -gdb_33115,[NH3+]CCC1=COC([O-])=C1,3.47861,0.96582,0.80617,5.5912,74.75,-0.2267,-0.002,0.2247,1407.1825,0.14813,-439.124222,-439.115491,-439.114547,-439.158354,32.112,-1774.666988026,-1785.1859213931,-1795.2618334061,-1652.9515773321 -gdb_33116,[NH3+]CCC1=COC([O-])=N1,3.29282,1.09888,0.85677,6.9972,71.18,-0.2019,0.0319,0.2338,1311.2369,0.137948,-455.197332,-455.189048,-455.188104,-455.230587,31.009,-1671.9399996721,-1681.8502493091,-1691.3331653171,-1556.0516375521 -gdb_33117,c1c(c[nH]c1O)CCO,4.80713,0.74633,0.67765,2.0544,75.13,-0.1814,0.0614,0.2428,1614.0896,0.147488,-439.111538,-439.102097,-439.101153,-439.146365,34.373,-1766.70766387,-1776.7810658471,-1786.85697786,-1645.428371931 -gdb_33118,c1c(nc([nH]1)O)CCO,4.4853,0.79822,0.71023,2.6427,71,-0.2027,0.0487,0.2515,1535.6214,0.136901,-455.18429,-455.175421,-455.174477,-455.218573,32.477,-1663.756027294,-1673.2991841661,-1682.782100174,-1548.5127444261 -gdb_33119,c1c(nc(o1)O)CCO,4.74686,0.79422,0.71248,2.5521,67.06,-0.2238,0.0203,0.2442,1517.0969,0.124283,-475.050968,-475.042327,-475.041383,-475.085119,31.118,-1592.3662108911,-1601.163887071,-1610.053807074,-1483.777660968 -gdb_33120,Cc1c[nH]cc1CCO,2.99017,0.99321,0.79469,2.4887,82.23,-0.1978,0.0511,0.249,1451.5997,0.171073,-403.185853,-403.176122,-403.175178,-403.221102,35.354,-1949.674228054,-1961.3433854181,-1972.605289441,-1815.544806813 -gdb_33121,Cc1cocc1CCO,3.01835,0.99096,0.79432,1.4659,77.68,-0.216,0.0252,0.2411,1433.5132,0.158703,-423.054376,-423.044939,-423.043995,-423.089473,33.81,-1879.4421657561,-1890.407258022,-1901.07616604,-1751.95492728 -gdb_33122,CCCc1c[nH]cc1C,2.96003,0.99269,0.7939,1.6737,89.75,-0.195,0.054,0.249,1519.1306,0.1945,-367.264982,-367.255061,-367.254117,-367.300303,36.623,-2135.661620564,-2148.9892842151,-2161.437180248,-1988.4624418711 -gdb_33123,CCCc1c[nH]cc1N,3.0992,1.00218,0.80567,1.8602,86.34,-0.1746,0.0573,0.2319,1478.5178,0.18359,-383.308908,-383.299101,-383.298157,-383.343717,36.607,-2014.621409554,-2027.1314289781,-2038.986329006,-1873.4783202201 -gdb_33124,CCCc1c[nH]cc1O,3.13297,0.99907,0.80587,1.7639,82.24,-0.1855,0.0517,0.2371,1461.321,0.170881,-403.186793,-403.177096,-403.176152,-403.221752,35.716,-1950.2640865141,-1961.9545791841,-1973.216483207,-1815.952687663 -gdb_33125,CCCc1cocc1C,2.9863,0.99071,0.79359,1.0295,85.11,-0.213,0.0283,0.2413,1500.8571,0.182181,-387.133831,-387.12421,-387.123266,-387.168983,35.066,-2065.6341262,-2078.2614898071,-2090.116389835,-1925.0664626191 -gdb_33126,CCCc1cocc1N,3.09928,0.99085,0.79828,1.7751,81.87,-0.1931,0.0327,0.2258,1471.9651,0.171408,-403.177725,-403.168304,-403.167359,-403.212379,34.896,-1944.5738349021,-1956.437520056,-1967.69879657,-1810.0710458061 -gdb_33127,CCNc1c[nH]cc1C,3.03023,1.02542,0.77852,1.2771,87.45,-0.169,0.0612,0.2302,1505.0749,0.182961,-383.305992,-383.296084,-383.295139,-383.340985,36.522,-2012.79159331,-2025.2382343251,-2037.092506844,-1871.763965632 -gdb_33128,CCNc1c[nH]cc1N,3.11923,1.03078,0.78516,1.1071,83.84,-0.1658,0.0652,0.2311,1470.6164,0.172099,-399.349942,-399.340062,-399.339118,-399.385019,36.284,-1891.766442516,-1903.34147353,-1914.603377553,-1757.168899561 -gdb_33129,CCNc1c[nH]cc1O,3.17858,1.04079,0.82512,2.8467,79.09,-0.1836,0.0466,0.2302,1412.0803,0.160256,-419.22741,-419.218166,-419.217221,-419.262152,34.403,-1827.147448223,-1838.233022217,-1848.901302726,-1699.077253886 -gdb_33130,CCNc1cocc1C,3.05174,1.02307,0.77848,1.8854,82.84,-0.1873,0.0369,0.2243,1488.3468,0.170855,-403.175647,-403.166167,-403.165223,-403.210329,34.779,-1943.2698712001,-1955.096533323,-1966.358437346,-1808.784652356 -gdb_33131,CCNc1cocc1N,3.1274,1.02188,0.78261,2.2329,79.44,-0.1809,0.0386,0.2194,1460.3931,0.159665,-419.216833,-419.207277,-419.206333,-419.251849,34.787,-1820.51028553,-1831.400076716,-1842.068984734,-1692.612028659 -gdb_33132,CCOc1c[nH]cc1C,3.04605,1.07556,0.80688,2.0968,83.34,-0.1854,0.057,0.2424,1447.6091,0.170381,-403.183773,-403.173989,-403.173045,-403.218815,35.44,-1948.369009334,-1960.004908721,-1971.266812744,-1814.10969373 -gdb_33133,CCOc1c[nH]cc1N,3.19748,1.09657,0.86048,1.4748,79.26,-0.177,0.0551,0.2321,1366.482,0.159489,-419.224696,-419.215074,-419.21413,-419.259688,35.188,-1825.444388797,-1836.2927643891,-1846.961672407,-1697.5310717101 -gdb_33134,CCOc1c[nH]cc1O,3.19709,1.07505,0.81273,2.7269,75.52,-0.1841,0.0566,0.2406,1394.8695,0.14698,-439.104697,-439.095215,-439.09427,-439.139383,34.394,-1762.414874801,-1772.4625489091,-1782.537833413,-1641.047104093 -gdb_33135,CCOc1cocc1C,3.0659,1.07401,0.80741,1.1827,78.8,-0.2044,0.0322,0.2366,1430.1665,0.158348,-423.052572,-423.043259,-423.042315,-423.087192,33.616,-1878.3101395201,-1889.3530429021,-1900.02195092,-1750.523579251 -gdb_33136,CCOc1cocc1N,3.16923,1.07807,0.81347,1.9232,75.37,-0.1909,0.0377,0.2286,1396.2847,0.147525,-439.095617,-439.086476,-439.085531,-439.129877,33.514,-1756.7170930811,-1766.9787477581,-1777.054032262,-1635.082003539 -gdb_33137,C[NH2+]CC1=COC=C1[O-],3.57192,1.06617,0.85012,3.4604,75.45,-0.1978,0.0257,0.2236,1343.5486,0.149071,-439.097899,-439.089467,-439.088523,-439.131153,31.706,-1758.149068619,-1768.8556271771,-1778.9315391901,-1635.882705023 -gdb_33138,Cc1c[nH]cc1COC,3.07033,1.02707,0.78088,0.7257,83.17,-0.195,0.0565,0.2516,1479.1951,0.170558,-403.176945,-403.167199,-403.166255,-403.212418,34.819,-1944.084377882,-1955.7441226111,-1967.006026634,-1810.095518657 -gdb_33139,COCc1c[nH]cc1N,3.35318,1.07786,0.85237,1.2867,80.36,-0.1728,0.0523,0.2251,1365.0407,0.160252,-419.22375,-419.214434,-419.21349,-419.257873,34.528,-1824.850765283,-1835.8911586291,-1846.560066647,-1696.3921428751 -gdb_33140,COCc1c[nH]cc1O,3.2059,1.02788,0.786,1.855,75.65,-0.1876,0.0551,0.2427,1427.5259,0.14698,-439.098211,-439.08868,-439.087736,-439.133908,33.949,-1758.344851427,-1768.361777594,-1778.437689607,-1637.6114923181 -gdb_33141,Cc1cocc1COC,3.09507,1.02452,0.781,1.9827,78.61,-0.2132,0.0298,0.2431,1462.825,0.158234,-423.045147,-423.035733,-423.034788,-423.080241,33.282,-1873.650885195,-1884.630410168,-1895.298690677,-1746.1617641921 -gdb_33142,COCc1cocc1N,3.18385,1.02771,0.78571,2.4929,75.26,-0.1954,0.0341,0.2295,1430.2374,0.147483,-439.088494,-439.079268,-439.078324,-439.123282,33.051,-1752.2473464741,-1762.455662886,-1772.531574899,-1630.9435816841 -gdb_33143,c1c(c(c[nH]1)N)CCO,2.90263,1.22753,0.92643,1.7187,78.97,-0.1711,0.0551,0.2261,1264.7627,0.160477,-419.231447,-419.221993,-419.221049,-419.266039,35.038,-1829.680702056,-1840.63449916,-1851.303407178,-1701.516381369 -gdb_33144,c1c(c(co1)N)CCO,3.04433,1.20817,0.90894,2.1188,74.58,-0.1826,0.0334,0.216,1255.4689,0.14833,-439.100731,-439.091747,-439.090802,-439.134919,33.444,-1759.926174107,-1770.286347697,-1780.361632201,-1638.245903917 -gdb_33145,[NH3+]CCC1=COC=C1[O-],3.06708,1.24871,0.93499,4.5845,74.65,-0.187,0.0352,0.2222,1233.3198,0.149736,-439.107791,-439.099611,-439.098667,-439.140699,31.533,-1764.3563876471,-1775.2210784731,-1785.296990486,-1641.8729059371 -gdb_33146,c1c(c(c[nH]1)O)CCO,3.00532,1.2636,0.94747,3.1319,75.12,-0.1755,0.0526,0.228,1222.5755,0.148827,-439.115883,-439.107197,-439.106253,-439.14925,33.215,-1769.434190475,-1779.9813617471,-1790.05727376,-1647.238735396 -gdb_33147,Cc1ccn(c1)CCO,4.61779,0.77973,0.71271,1.8399,83.35,-0.1976,0.0474,0.245,1623.2211,0.170887,-403.180369,-403.17067,-403.169725,-403.215883,34.782,-1946.232968698,-1957.92220635,-1969.1834828641,-1812.2698373421 -gdb_33148,Cc1cn(cn1)CCO,4.89965,0.78097,0.71535,3.471,78.92,-0.2132,0.0347,0.2479,1596.0562,0.159654,-419.242919,-419.233435,-419.232491,-419.278301,33.434,-1836.879485304,-1847.814457138,-1858.483365156,-1709.210896727 -gdb_33149,CCCn1ccc(c1)C,4.51564,0.7805,0.71245,1.9603,91.05,-0.1947,0.0506,0.2453,1697.5706,0.194329,-367.260968,-367.251057,-367.250112,-367.296753,36.031,-2133.142799438,-2146.4767381791,-2158.924006703,-1986.234784921 -gdb_33150,CCCn1ccc(c1)N,4.54615,0.78694,0.71528,1.7649,87.58,-0.1708,0.053,0.2238,1653.6188,0.183466,-383.30426,-383.294519,-383.293575,-383.339611,35.958,-2011.704747722,-2024.25618274,-2036.111082768,-1870.901768266 -gdb_33151,CCCn1ccc(c1)O,4.60047,0.78584,0.71456,1.834,83.01,-0.1825,0.0481,0.2306,1626.4149,0.170877,-403.182319,-403.172779,-403.171835,-403.217496,35.027,-1947.456611248,-1959.2456228311,-1970.507526854,-1813.282009359 -gdb_33152,CCCn1cc(nc1)C,4.76676,0.78304,0.71481,3.7815,86.51,-0.2102,0.0381,0.2483,1670.0761,0.18318,-383.323722,-383.314051,-383.313106,-383.359294,34.651,-2023.91732788,-2036.512688528,-2048.366961047,-1883.253027913 -gdb_33153,CCCn1cc(nc1)N,4.90437,0.78604,0.7168,3.2836,83.19,-0.1806,0.0398,0.2204,1628.4068,0.172508,-399.371079,-399.361668,-399.360724,-399.406003,34.46,-1905.030100249,-1916.899432984,-1928.161337007,-1770.336548417 -gdb_33154,CCCn1cc(nc1)O,4.97265,0.78582,0.71707,3.2934,78.64,-0.1953,0.0332,0.2285,1599.8302,0.160296,-419.252195,-419.243159,-419.242215,-419.286775,33.152,-1842.700258788,-1853.916354654,-1864.585262672,-1714.528407993 -gdb_33155,c1cn(cc1N)CCO,4.68882,0.78337,0.71437,2.6724,79.83,-0.1733,0.0497,0.223,1581.3264,0.159972,-419.223677,-419.214126,-419.213182,-419.258861,34.731,-1824.804957126,-1835.6978858571,-1846.366793875,-1697.012121767 -gdb_33156,c1c(ncn1CCO)N,5.03472,0.78429,0.71756,2.6601,75.57,-0.1833,0.0365,0.2198,1554.1006,0.148999,-435.290359,-435.281143,-435.280199,-435.325077,33.24,-1718.04434092,-1728.258304913,-1738.334216926,-1596.336460334 -gdb_33157,c1cn(cc1O)CCO,4.7195,0.78393,0.71413,1.8557,75.36,-0.1854,0.0448,0.2302,1553.5218,0.147373,-439.101727,-439.092367,-439.091423,-439.136795,33.794,-1760.551173071,-1770.6754032771,-1780.75131529,-1639.4231108011 -gdb_33158,c1c(ncn1CCO)O,5.10878,0.78392,0.71762,2.8982,71.1,-0.1982,0.0298,0.228,1525.837,0.136755,-455.171336,-455.162481,-455.161537,-455.205753,31.936,-1655.627275708,-1665.1792177061,-1674.662133714,-1540.468079046 -gdb_33159,Cc1cccn1CCO,3.02438,1.06107,0.84367,1.9776,82.45,-0.193,0.0462,0.2392,1387.9141,0.171159,-403.181106,-403.171612,-403.170668,-403.215967,34.573,-1946.695442831,-1958.513319828,-1969.775223851,-1812.322548098 -gdb_33160,Cc1cncn1CCO,3.07358,1.05774,0.84363,3.8273,77.77,-0.2123,0.0331,0.2455,1367.2135,0.160011,-419.241406,-419.232097,-419.231153,-419.276227,33.177,-1835.930064187,-1846.974850096,-1857.643758114,-1707.909443061 -gdb_33161,Cc1nccn1CCO,3.1354,1.05313,0.84486,3.5114,77.78,-0.2122,0.0339,0.2461,1366.5569,0.159808,-419.243534,-419.234183,-419.233239,-419.278511,33.319,-1837.265403339,-1848.28383387,-1858.952741888,-1709.342673617 -gdb_33162,CCCn1cccc1C,2.9861,1.05731,0.84077,2.1484,89.92,-0.1902,0.0486,0.2388,1455.7261,0.194626,-367.26161,-367.251916,-367.250972,-367.296644,35.82,-2133.545660216,-2147.01576841,-2159.463664443,-1986.16638644 -gdb_33163,CCCn1cccc1N,3.06593,1.06804,0.85628,1.6058,86.04,-0.1823,0.0545,0.2369,1418.0863,0.183555,-383.306865,-383.29708,-383.296136,-383.342596,35.637,-2013.3394086671,-2025.8632332891,-2037.718133317,-1872.7748826311 -gdb_33164,CCCn1cccc1O,3.20479,1.06269,0.85531,1.273,81.96,-0.178,0.062,0.24,1399.631,0.171011,-403.186143,-403.176654,-403.175709,-403.221187,34.918,-1949.8562056641,-1961.677220206,-1972.93849672,-1815.598145078 -gdb_33165,CCCn1ccnc1C,3.09229,1.04967,0.842,3.9162,85.17,-0.2093,0.0365,0.2458,1434.7555,0.1833,-383.324262,-383.314712,-383.313768,-383.35943,34.559,-2024.25618274,-2036.927471977,-2048.782372005,-1883.338369137 -gdb_33166,CCCn1ccnc1O,3.29927,1.05385,0.85532,2.6216,77.29,-0.1994,0.051,0.2504,1381.5427,0.160398,-419.2558,-419.246756,-419.245812,-419.290565,33.056,-1844.9624287331,-1856.1735045271,-1866.842412545,-1716.9066671031 -gdb_33167,CCCn1cncc1C,3.03757,1.05398,0.84081,4.2061,85.15,-0.2094,0.036,0.2454,1434.8293,0.183488,-383.322161,-383.312644,-383.3117,-383.357207,34.421,-2022.937786331,-2035.629783365,-2047.484683393,-1881.94341663 -gdb_33168,CCCn1cncc1O,3.27909,1.06067,0.8564,3.3881,77.53,-0.1974,0.0468,0.2443,1376.4952,0.160001,-419.244967,-419.235758,-419.234813,-419.279632,33.383,-1838.164623736,-1849.272160545,-1859.940441054,-1710.046111206 -gdb_33169,c1cc(n(c1)CCO)N,2.80402,1.32305,1.01978,3.591,78.8,-0.1808,0.0508,0.2316,1198.6938,0.160444,-419.227728,-419.21856,-419.217616,-419.261879,34.115,-1827.346996085,-1838.4802607631,-1849.149168781,-1698.9059439291 -gdb_33170,c1cc(n(c1)CCO)O,3.23959,1.06093,0.85408,2.0224,74.38,-0.183,0.057,0.24,1335.9848,0.147714,-439.106001,-439.096784,-439.09584,-439.140769,33.606,-1763.233146537,-1773.4471105301,-1783.523022543,-1641.916831567 -gdb_33171,c1cn(c(n1)O)CCO,3.3382,1.05234,0.85425,1.8886,69.8,-0.2043,0.0462,0.2506,1317.0186,0.137107,-455.175253,-455.166504,-455.16556,-455.209638,31.739,-1658.085228461,-1667.703686413,-1677.186602421,-1542.905951511 -gdb_33172,c1c(n(cn1)CCO)O,3.31464,1.05801,0.85469,3.5972,70.06,-0.2025,0.0416,0.2441,1313.6318,0.13662,-455.164423,-455.155464,-455.15452,-455.198885,32.111,-1651.289305991,-1660.775987053,-1670.258903061,-1536.1583472341 -gdb_33173,CCCn1cc[nH]c1=O,3.33361,1.0388,0.84502,3.4088,77.65,-0.189,0.0411,0.2301,1394.1977,0.160162,-419.273227,-419.26406,-419.263116,-419.308487,33.271,-1855.8980280761,-1867.031920263,-1877.700828281,-1728.1528834011 -gdb_33174,CCCN1C=COC1=N,3.41638,1.04177,0.85457,3.0103,78.66,-0.1876,0.0312,0.2188,1382.5298,0.159627,-419.234948,-419.225915,-419.224971,-419.269836,33.024,-1831.877611065,-1843.095589458,-1853.764497476,-1703.899033042 -gdb_33175,CCCn1ccoc1=O,3.421,1.03122,0.84468,4.6208,73.64,-0.2122,0.0233,0.2355,1378.7142,0.147842,-439.144241,-439.135431,-439.134487,-439.179185,31.654,-1787.2290906971,-1797.698450853,-1807.774362866,-1666.0232173111 -gdb_33176,c1cn(c(=O)[nH]1)CCO,2.77575,1.32203,1.00221,2.9799,70.2,-0.1956,0.0307,0.2264,1173.9609,0.137147,-455.195209,-455.186549,-455.185605,-455.229308,31.715,-1670.607798065,-1680.282104318,-1689.765020326,-1555.249053541 -gdb_33177,OCCN1C=COC1=N,2.96662,1.26494,0.95196,2.9887,71.65,-0.1851,0.0355,0.2206,1209.3493,0.136332,-455.15679,-455.148116,-455.147171,-455.191206,31.608,-1646.499529794,-1656.1650509211,-1665.64733942,-1531.339705623 -gdb_33178,c1coc(=O)n1CCO,3.0288,1.25809,0.94635,4.6681,66.49,-0.2095,0.0284,0.2378,1193.8239,0.124661,-475.066217,-475.057843,-475.056899,-475.100151,30.186,-1601.935095632,-1610.9003167151,-1619.790236718,-1493.210376256 -gdb_33179,CCCN=c1[nH]cco1,5.0546,0.78323,0.71759,3.0733,81.18,-0.1866,0.031,0.2176,1615.3337,0.158974,-419.22801,-419.218566,-419.217622,-419.264161,33.59,-1827.523953623,-1838.484025817,-1849.152933835,-1700.337919467 -gdb_33180,CCCN=c1occo1,5.90789,0.73622,0.67571,3.0109,77.02,-0.2155,0.0162,0.2316,1672.6353,0.146841,-439.098573,-439.08963,-439.088686,-439.134597,31.768,-1758.572009685,-1768.957911144,-1779.033823157,-1638.043846019 -gdb_33181,c1coc(=NCCO)[nH]1,5.56075,0.80351,0.72061,5.2312,74.15,-0.1987,0.0217,0.2204,1521.0142,0.13616,-455.153535,-455.14471,-455.143766,-455.18861,31.659,-1644.456987999,-1654.027755267,-1663.510671275,-1529.710692259 -gdb_33182,c1coc(=NCCO)o1,5.65111,0.81061,0.72459,5.0675,69.69,-0.226,0.0072,0.2332,1497.0697,0.124114,-475.023191,-475.01488,-475.013936,-475.057744,29.837,-1574.935893398,-1583.9406475481,-1592.830567551,-1466.599602093 -gdb_33183,CCCCc1ccc[nH]1,5.09968,0.65786,0.62934,1.8786,90.3,-0.193,0.0492,0.2422,1868.5873,0.195354,-367.262402,-367.252812,-367.251867,-367.298061,35.374,-2134.0426473441,-2147.5780164741,-2160.025284998,-1987.0555666931 -gdb_33184,CCCCc1ccco1,5.20717,0.67459,0.63942,0.4795,86.42,-0.2113,0.024,0.2354,1822.9271,0.182886,-387.13289,-387.123599,-387.122654,-387.168191,33.915,-2065.043640231,-2077.8780818081,-2089.732354327,-1924.5694754911 -gdb_33185,CCCCc1cnc[nH]1,5.33256,0.6547,0.62633,3.8589,85.74,-0.2134,0.0351,0.2485,1845.9617,0.184156,-383.321916,-383.31255,-383.311606,-383.357457,33.914,-2022.7840466261,-2035.5707975191,-2047.425697547,-1882.1002938801 -gdb_33186,CCCCc1cnco1,5.41908,0.67025,0.63765,2.23,81.95,-0.2344,0.0075,0.2419,1800.4914,0.171738,-403.193586,-403.184507,-403.183563,-403.228701,32.555,-1954.526755151,-1966.6050483831,-1977.866952406,-1820.3132477041 -gdb_33187,CCCCc1[nH]ccn1,5.16894,0.66651,0.6475,3.3842,85.89,-0.213,0.0369,0.2499,1819.5661,0.184144,-383.324199,-383.314838,-383.313894,-383.359895,33.982,-2024.2166496731,-2037.0065381111,-2048.861438139,-1883.6301608221 -gdb_33188,CCCCc1ncco1,5.33786,0.68474,0.65171,1.4179,81.9,-0.2351,0.0092,0.2443,1778.4793,0.171615,-403.195347,-403.186231,-403.185287,-403.230722,32.66,-1955.6317985001,-1967.6868738991,-1978.948777922,-1821.5814433931 -gdb_33189,CCCNc1ccc[nH]1,5.44614,0.68011,0.65255,1.5574,86.96,-0.1847,0.0542,0.2389,1799.134,0.184059,-383.301999,-383.292516,-383.291572,-383.337621,34.821,-2010.2859498731,-2022.999282213,-2034.854182241,-1869.653025356 -gdb_33190,CCCNc1ccco1,5.89226,0.70878,0.64996,1.5659,84.33,-0.178,0.0406,0.2186,1756.1497,0.171427,-403.174424,-403.165144,-403.1642,-403.20978,33.771,-1942.502427693,-1954.4545916161,-1965.716495639,-1808.4401499151 -gdb_33191,CCCNc1cnco1,6.15232,0.70211,0.64849,3.2711,80.02,-0.1967,0.022,0.2188,1735.1519,0.160217,-419.234646,-419.225573,-419.224628,-419.269907,32.387,-1831.688103347,-1842.88098138,-1853.549261889,-1703.943586181 -gdb_33192,CCCNc1ncco1,6.38549,0.70515,0.64516,1.8865,79.51,-0.1981,0.0335,0.2316,1741.8701,0.160119,-419.243903,-419.234783,-419.233839,-419.279206,32.64,-1837.49695416,-1848.66033927,-1859.329247288,-1709.778792372 -gdb_33193,CCCOc1ccc[nH]1,4.36977,0.84554,0.75547,1.3165,82.1,-0.1775,0.064,0.2415,1556.4202,0.171631,-403.179714,-403.170525,-403.169581,-403.214514,34.043,-1945.8219503031,-1957.831217545,-1969.093121568,-1811.410777521 -gdb_33194,CCCOc1ccco1,6.13826,0.74227,0.67047,1.1869,79.65,-0.1911,0.0386,0.2297,1688.2941,0.158727,-423.051025,-423.041883,-423.040939,-423.086834,32.682,-1877.3393830971,-1888.489590518,-1899.158498536,-1750.298931029 -gdb_33195,CCCOc1cnc[nH]1,6.36983,0.71151,0.64777,3.5123,78.57,-0.1977,0.0467,0.2445,1726.3039,0.160227,-419.239826,-419.230766,-419.229822,-419.27468,32.584,-1834.9385999671,-1846.139635617,-1856.808543635,-1706.938686638 -gdb_33196,CCCOc1cnco1,6.24925,0.72575,0.67404,3.0353,75.34,-0.2212,0.0124,0.2336,1672.1113,0.147516,-439.109952,-439.101026,-439.100082,-439.145605,31.209,-1765.7124345961,-1776.109003708,-1786.184915721,-1644.951465091 -gdb_33197,CCCOc1[nH]ccn1,6.37519,0.73141,0.66424,2.2785,78.62,-0.1988,0.0533,0.252,1699.6911,0.160234,-419.249343,-419.240259,-419.239315,-419.284247,32.692,-1840.9106031201,-1852.096578554,-1862.765486572,-1712.942065241 -gdb_33198,CCCOc1ncco1,6.54108,0.73833,0.67175,0.5807,74.75,-0.2198,0.026,0.2458,1668.5487,0.147949,-439.119527,-439.110764,-439.10982,-439.154183,31.119,-1771.720833271,-1782.21968635,-1792.295598363,-1650.334237293 -gdb_33199,CCNCc1ncco1,5.40968,0.73415,0.68136,1.9766,78.81,-0.227,0.0046,0.2316,1682.6061,0.160278,-419.229996,-419.221029,-419.220085,-419.265092,31.875,-1828.770186497,-1840.029580484,-1850.698488502,-1700.922130346 -gdb_33200,CCOCc1ccc[nH]1,5.19974,0.75752,0.68404,2.0226,84.01,-0.1962,0.0439,0.2401,1679.0309,0.171528,-403.18036,-403.171105,-403.170161,-403.215584,33.507,-1946.2273211171,-1958.1951727651,-1969.457076788,-1812.082212151 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-gdb_33477,C#CC1(CC2NC12)C#C,2.20717,1.72583,1.17632,1.9817,80.86,-0.2389,0.0298,0.2688,1067.2455,0.122162,-363.485167,-363.47679,-363.475846,-363.517828,32.546,-1647.348549471,-1656.3137705541,-1665.203690557,-1538.5930821541 -gdb_33478,C#CC1(CC2NC12)C#N,2.216,1.73836,1.18416,3.6689,75.54,-0.2557,0.0098,0.2655,1041.6111,0.111885,-379.591916,-379.583899,-379.582955,-379.624423,30.409,-1565.7303363681,-1574.032280438,-1582.329204436,-1463.255606632 -gdb_33479,C#CC1(CC2OC12)C#C,2.21189,1.74239,1.18337,1.6772,76.96,-0.2523,0.0229,0.2752,1046.5783,0.109381,-383.369066,-383.360782,-383.359838,-383.401727,31.763,-1586.765065557,-1594.900092233,-1603.197016231,-1484.7471623731 -gdb_33480,C#CC1(CC2OC12)C#N,2.22174,1.75393,1.19063,2.594,71.73,-0.2743,0.0024,0.2767,1021.3773,0.099044,-399.474768,-399.466831,-399.465887,-399.507285,29.666,-1504.489850531,-1511.9534425771,-1519.65737057,-1408.7589600181 -gdb_33481,C#CC1(CN2CC12)C#C,2.22983,1.72572,1.16672,1.073,80.35,-0.2423,0.0209,0.2631,1068.1801,0.122166,-363.483863,-363.475537,-363.474593,-363.516492,32.23,-1646.530277735,-1655.527501777,-1664.41742178,-1537.7547301301 -gdb_33482,C#CC1(CN2CC12)C#N,2.24207,1.73465,1.17351,4.1101,75.04,-0.2611,0.0001,0.2612,1043.1773,0.111899,-379.589386,-379.581428,-379.580484,-379.621832,30.1,-1564.142738598,-1572.4817056991,-1580.778629697,-1461.629730813 -gdb_33483,C#CC1(NC2CC12)C#N,2.22138,1.77106,1.19014,3.1695,75.62,-0.2443,-0.0093,0.235,1037.5894,0.111736,-379.585715,-379.577707,-379.576763,-379.618177,30.555,-1561.839153059,-1570.14674471,-1578.443668708,-1459.336185418 -gdb_33484,C#CC1(OC2CC12)C#C,2.26553,1.77826,1.19874,1.8046,77.38,-0.2468,-0.005,0.2419,1038.9639,0.109234,-383.360755,-383.352531,-383.351587,-383.393277,31.77,-1581.549838258,-1589.722515474,-1598.019439472,-1479.444711323 -gdb_33485,C#CC1(OC2CC12)C#N,2.26769,1.79353,1.20475,4.2528,71.95,-0.2692,-0.0257,0.2435,1014.9013,0.098872,-399.464914,-399.457032,-399.456088,-399.497295,29.696,-1498.3063768451,-1505.8044818861,-1513.508409879,-1402.490145108 -gdb_33486,N#CC1(CC2CC12)C#N,2.23542,1.72451,1.1885,4.9708,73.45,-0.3054,-0.0118,0.2937,1036.9314,0.113218,-379.6595,-379.651741,-379.650796,-379.691863,29.017,-1608.139904624,-1616.6037460161,-1624.900042505,-1505.574813592 -gdb_33487,N#CC1(CC2CN12)C#N,2.27862,1.78095,1.22702,5.2198,70.37,-0.2841,-0.0366,0.2475,1000.0096,0.101211,-395.690728,-395.683092,-395.682147,-395.722922,28.298,-1479.131584332,-1486.783429078,-1494.486729562,-1382.837818246 -gdb_33488,N#CC1(CC2NC12)C#N,2.25283,1.73966,1.19505,5.6108,70.32,-0.2744,-0.0123,0.2621,1015.6222,0.101572,-395.695726,-395.688073,-395.687129,-395.72803,28.348,-1482.267874314,-1489.909051407,-1497.6129794,-1386.043134218 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-gdb_33493,C#CC1(CC1)OC2CC2,2.64197,1.2136,0.98315,0.9514,82.38,-0.2376,0.036,0.2736,1275.2317,0.156464,-385.811131,-385.802003,-385.801059,-385.845511,34.755,-1863.479591814,-1874.6392118701,-1885.308119888,-1735.798453057 -gdb_33494,C#CC1(CC1)CC2CC2,2.56975,1.1076,0.91481,0.5898,88.77,-0.2399,0.0558,0.2957,1376.7352,0.181114,-349.896213,-349.886804,-349.885859,-349.930764,36.066,-2053.202545401,-2065.9635684251,-2077.817840944,-1912.5137725831 -gdb_33495,C#CC1(CC2CC2)CN1,2.60423,1.18478,0.91189,1.0542,85.29,-0.2372,0.038,0.2752,1333.5547,0.169987,-365.937399,-365.928162,-365.927217,-365.971781,35.065,-1930.4429597311,-1942.4227340501,-1953.684010564,-1796.0255118591 -gdb_33496,C#CC1(CC2CC2)CO1,2.60631,1.20152,0.91819,1.573,81.32,-0.2578,0.0264,0.2842,1309.7646,0.15703,-385.817053,-385.80791,-385.806965,-385.851449,34.318,-1867.1957001121,-1878.3459075331,-1889.014188042,-1739.5246014991 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-gdb_33501,C#CC1(CN2CC2)CN1,2.66215,1.24393,0.94037,1.8772,82.51,-0.2312,0.0367,0.268,1280.324,0.15814,-381.968617,-381.959567,-381.958623,-382.002766,33.988,-1801.428364349,-1812.6363025981,-1823.305210616,-1673.242080847 -gdb_33502,C#CC1(CN2CC2)CO1,2.66296,1.26009,0.94539,2.7166,78.52,-0.2361,0.0249,0.261,1258.1648,0.145153,-401.847805,-401.83884,-401.837895,-401.881995,33.252,-1737.888685536,-1748.2614093061,-1758.33669381,-1616.4656940361 -gdb_33503,C1CC1NC2(CC2)C#N,2.7151,1.13786,0.94608,4.6281,80.38,-0.2268,0.0299,0.2567,1304.8967,0.158778,-382.037422,-382.028364,-382.02742,-382.07213,33.901,-1844.604121094,-1855.8070392711,-1866.475947289,-1716.768615123 -gdb_33504,C1CC1OC2(CC2)C#N,2.68624,1.21232,0.98813,3.5937,77.03,-0.2622,0.0167,0.2789,1249.5524,0.146214,-401.917789,-401.909006,-401.908061,-401.952067,32.638,-1781.8042753921,-1792.2912058,-1802.366490304,-1660.436504684 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-gdb_37797,C1C2C3CC1CCOC23,2.35011,2.09038,1.62738,1.3851,80.14,-0.2294,0.0751,0.3045,944.4674,0.187426,-387.094169,-387.087402,-387.086458,-387.124864,29.062,-2040.7458642421,-2055.1641385351,-2067.019038563,-1897.3813930481 -gdb_37798,C1C2C3CC1COCC23,2.40418,2.03243,1.61327,1.2265,80.27,-0.2448,0.0722,0.317,948.0152,0.18754,-387.096328,-387.089551,-387.088607,-387.127061,28.938,-2042.1006561731,-2056.5126553761,-2068.367555404,-1898.7600303211 -gdb_37799,C1C2C3CC1OCCC23,2.37457,2.05535,1.60992,1.326,80.28,-0.2397,0.0756,0.3153,949.1377,0.187392,-387.09774,-387.090958,-387.090013,-387.128441,29.163,-2042.986698881,-2057.3955605391,-2069.249833058,-1899.6259927411 -gdb_37800,C1C2C3CC1OCCN23,2.42713,2.10827,1.66319,0.8207,77.24,-0.2201,0.0859,0.3059,915.4221,0.175249,-403.133479,-403.126805,-403.12586,-403.164087,28.425,-1916.8090716881,-1930.3965240651,-1941.657800579,-1779.7673811781 -gdb_37801,C1C2C3CC1OCOC23,2.44387,2.17023,1.69977,2.028,72.92,-0.2431,0.0764,0.3195,887.2554,0.163667,-423.021804,-423.015385,-423.014441,-423.052233,27.404,-1859.002942608,-1871.861857036,-1882.530765054,-1728.5864921201 -gdb_37802,C1C2C3CCCC1OC23,2.38321,2.05469,1.59486,1.2451,79.76,-0.2218,0.0731,0.2949,954.834,0.187363,-387.097938,-387.091092,-387.090148,-387.128759,29.167,-2043.1109456631,-2057.4796467451,-2069.334546773,-1899.8255406031 -gdb_37803,C1C2C3CCOC1CN23,2.46073,2.06811,1.62581,0.6567,76.73,-0.2222,0.0767,0.2989,923.7226,0.175584,-403.133369,-403.126672,-403.125728,-403.164073,28.352,-1916.7400456981,-1930.3130653681,-1941.574969391,-1779.758596052 -gdb_37804,C1C2C3CCOC1OC23,2.48371,2.13884,1.66568,1.9318,72.86,-0.2408,0.0762,0.3171,896.3169,0.163423,-423.026019,-423.019486,-423.018541,-423.056594,27.592,-1861.6478930431,-1874.435271445,-1885.1035519541,-1731.3230588691 -gdb_37805,C1C2C3COCC1CN23,2.48603,2.05226,1.62951,1.8858,76.67,-0.2228,0.0691,0.292,922.3231,0.17564,-403.131539,-403.124816,-403.123872,-403.162324,28.185,-1915.591704228,-1929.148408664,-1940.410312687,-1778.661082811 -gdb_37806,C1C2C3COCC1OC23,2.51207,2.08674,1.65293,2.1474,73.07,-0.2291,0.0678,0.2969,901.112,0.163214,-423.012176,-423.005599,-423.004655,-423.042823,27.537,-1852.9612859561,-1865.7210539621,-1876.3899619801,-1722.68163243 -gdb_37807,C1C2C3OC1CCOC23,2.45691,2.15603,1.68071,0.732,72.91,-0.2269,0.0742,0.301,893.8466,0.163181,-423.013769,-423.007193,-423.006249,-423.044397,27.68,-1853.9609077931,-1866.721303308,-1877.390211326,-1723.669331596 -gdb_37808,C1CC2C3OC(C1)OC23,2.46383,2.1378,1.6447,1.147,72.88,-0.2255,0.0791,0.3047,904.6805,0.162951,-423.021915,-423.015277,-423.014333,-423.052642,27.764,-1859.072596107,-1871.7940860641,-1882.4629940821,-1728.843143301 -gdb_37809,C1CC2OC3C(O2)C3O1,2.53686,2.22694,1.71498,0.7231,66.01,-0.23,0.0712,0.3012,849.5759,0.138823,-458.933468,-458.927115,-458.926171,-458.963972,26.248,-1667.2380747351,-1678.36067176,-1687.843587768,-1549.9836255221 -gdb_37810,C1OCC2OC3C1C3O2,2.59974,2.16928,1.70453,1.4084,66.16,-0.2334,0.0741,0.3074,852.0556,0.138814,-458.935063,-458.928681,-458.927736,-458.965656,26.13,-1668.2389515901,-1679.343350854,-1688.825639353,-1551.040350678 -gdb_37811,C1C2C3CC22C=CCC132,2.9932,1.95386,1.73365,0.3702,84.45,-0.238,0.012,0.25,886.324,0.161758,-348.667671,-348.661338,-348.660393,-348.697803,27.688,-1910.133003437,-1923.0471386571,-1933.715419166,-1780.0422301201 -gdb_37812,C1C2C3CC22N=COC132,3.12895,2.11919,1.8226,1.4631,71.55,-0.248,-0.0008,0.2472,805.8861,0.126555,-400.646716,-400.640859,-400.639914,-400.676515,25.015,-1612.0461481491,-1622.592064403,-1631.481356897,-1501.2387264021 -gdb_37813,C1C2C3OC22C=CCC132,3.04821,2.00488,1.74658,1.9748,76.44,-0.2243,-0.0061,0.2182,848.7534,0.137427,-384.582831,-384.576642,-384.575698,-384.612932,26.509,-1720.561907028,-1731.788670547,-1741.271586555,-1603.566619032 -gdb_37814,C1C2C3OC22CC=CC132,3.06581,2.01053,1.74005,1.7586,76.77,-0.2255,0.0054,0.2309,848.8989,0.137353,-384.58392,-384.577738,-384.576793,-384.614008,26.519,-1721.245264329,-1732.476420411,-1741.95870891,-1604.241818716 -gdb_37815,C1C2N3CC22C=CCC132,3.09505,1.95031,1.74931,1.9335,80.47,-0.2193,0.0024,0.2217,865.1328,0.14984,-364.694231,-364.687947,-364.687002,-364.724346,27.138,-1778.195471133,-1790.2511740411,-1800.326458545,-1654.47140413 -gdb_37816,C1C2N3CC22CC=CC132,3.09921,1.94808,1.74662,2.2264,80.71,-0.2175,-0.0016,0.2159,866.0089,0.149866,-364.695217,-364.688936,-364.687992,-364.725328,27.12,-1778.814195007,-1790.8717804421,-1800.947692455,-1655.087617968 -gdb_37817,C1C=CC23NC4C2NC134,3.06007,2.01438,1.74979,1.3933,76.83,-0.2205,-0.0038,0.2167,843.8443,0.138957,-380.737675,-380.731557,-380.730612,-380.767722,26.258,-1656.8528007851,-1668.1234899341,-1677.605778433,-1539.463437137 -gdb_37818,C1C=CC23NC4C2OC134,3.08749,2.03957,1.74879,0.8828,73.12,-0.23,-0.0033,0.2267,828.667,0.12579,-400.615672,-400.609586,-400.608642,-400.645723,25.857,-1592.5657587531,-1602.967975446,-1611.857895449,-1481.916469274 -gdb_37819,C1C=CC23OC4C2NC134,3.07867,2.03485,1.74419,1.9652,72.71,-0.2265,-0.0154,0.2111,828.7342,0.12591,-400.615157,-400.609078,-400.608134,-400.645219,25.792,-1592.2425916181,-1602.649200874,-1611.539120877,-1481.600204738 -gdb_37820,C1C=CC23OC4C2OC134,3.10339,2.06056,1.74133,1.1165,69.15,-0.2338,-0.0159,0.2179,813.8102,0.112667,-420.492217,-420.486164,-420.48522,-420.522291,25.402,-1527.3675736531,-1536.901945399,-1545.1988693971,-1423.470281014 -gdb_37821,C1C2C3CC22CCCC132,2.83312,1.831,1.66538,0.3759,85.9,-0.2471,0.0869,0.334,947.2005,0.185297,-349.878359,-349.871442,-349.870498,-349.909384,29.484,-2041.998999715,-2056.3237751671,-2068.178675195,-1899.097630163 -gdb_37822,C1C2C3CC22COCC132,2.94844,1.87201,1.69344,1.574,78.81,-0.242,0.0845,0.3265,897.4914,0.161498,-385.794083,-385.787333,-385.786389,-385.825421,27.761,-1852.7818183821,-1865.4336548401,-1876.102562858,-1723.1917972471 -gdb_37823,C1C2C3CC22OCCC132,2.92307,1.92226,1.72409,1.4648,78.68,-0.2451,0.0813,0.3263,892.4714,0.161353,-385.798381,-385.791752,-385.790808,-385.829081,27.944,-1855.4788520641,-1868.206617111,-1878.875525129,-1725.488480187 -gdb_37824,C1C2C3CC22OCOC132,3.01727,2.00959,1.77703,0.7345,71.22,-0.2566,0.0675,0.3241,841.7595,0.137251,-421.716807,-421.710344,-421.7094,-421.747654,26.436,-1667.9572000491,-1679.0113985931,-1688.4943146011,-1551.1740100951 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-gdb_37857,O1C2C3OC4C1C2OC34,2.75469,2.64904,2.03895,1.5642,60.94,-0.2364,0.0274,0.2638,729.8,0.11636,-457.708038,-457.703085,-457.70214,-457.737168,22.111,-1526.1213407791,-1536.345344916,-1544.641641405,-1421.375655972 -gdb_37858,C1C2C3CC4C1C4CC23,2.36436,2.02425,2.02362,0.0007,83.6,-0.2375,0.0798,0.3173,898.6983,0.188796,-349.970721,-349.964428,-349.963484,-350.000836,27.912,-2099.9569859731,-2114.6733270411,-2126.528227069,-1956.4845832311 -gdb_37859,C1C2C3CC4C1C4OC23,2.42053,2.10896,2.09198,1.2521,75.97,-0.203,0.0756,0.2786,850.1503,0.164436,-385.880744,-385.874662,-385.873718,-385.910748,26.591,-1907.1623758311,-1920.2333883011,-1930.902296319,-1776.7352576901 -gdb_37860,C1C2C3OC4C1C4OC23,2.47628,2.17831,2.17482,1.1791,68.45,-0.1978,0.0604,0.2583,803.3376,0.139927,-421.785824,-421.779936,-421.778992,-421.815727,25.329,-1711.2659887021,-1722.6810049211,-1732.163920929,-1593.890430252 -gdb_37861,N1C2C3NC4C1C4NC23,2.46917,2.18066,2.13336,1.6186,72.43,-0.1631,0.0616,0.2248,817.0753,0.154269,-398.066027,-398.060034,-398.05909,-398.095936,26.29,-1713.949844695,-1726.186897704,-1736.262809717,-1589.480297 -gdb_37862,N1C2C3NC4C1C4OC23,2.4876,2.20443,2.17208,1.219,68.43,-0.1773,0.0561,0.2334,797.4454,0.141387,-417.940603,-417.934703,-417.933758,-417.970501,25.509,-1647.516094374,-1658.922952976,-1668.405241475,-1529.777208213 -gdb_37863,N1C2C3OC4C1C4OC23,2.51207,2.24595,2.19613,1.1085,64.83,-0.1846,0.0459,0.2305,777.4384,0.128248,-437.813525,-437.80771,-437.806766,-437.843388,24.837,-1580.0444441671,-1590.61608829,-1599.506008293,-1469.021159324 -gdb_37864,O1C2C3OC4C1C4OC23,2.53267,2.25157,2.25135,0.0005,61.13,-0.2038,0.0308,0.2346,758.4804,0.115147,-457.685082,-457.679336,-457.678392,-457.71494,24.167,-1511.7162441751,-1521.442633675,-1529.739557673,-1407.42738592 -gdb_37865,C1C2C3C4CN2C13C=C4,3.24242,2.20742,1.7891,1.4064,79.52,-0.2308,0.0029,0.2337,822.4141,0.151545,-364.736184,-364.730498,-364.729554,-364.765677,25.736,-1804.52135621,-1816.9523095001,-1827.028221513,-1680.406978609 -gdb_37866,C1C2C3CC4C=CC13C24,3.15158,2.16126,1.73779,0.2569,83.07,-0.2286,0.015,0.2436,851.525,0.16361,-348.701467,-348.695714,-348.69477,-348.731016,26.272,-1931.340297601,-1944.6183880411,-1955.287296059,-1800.8836865371 -gdb_37867,C1C2C3CC4C=CC13N24,3.18848,2.23463,1.78618,1.598,79.31,-0.2236,0.0083,0.2318,823.9806,0.151475,-364.74007,-364.73438,-364.733436,-364.769569,25.77,-1806.9598561841,-1819.3882994381,-1829.464211451,-1682.8492436371 -gdb_37868,C1C2C3OC22C=CC1C32,3.18199,2.21163,1.76251,2.2774,74.94,-0.2234,0.0012,0.2246,810.9234,0.138831,-384.602849,-384.597204,-384.59626,-384.632355,25.375,-1733.12338219,-1744.691510605,-1754.174426613,-1615.754726339 -gdb_37869,C1C2C3OC4C=CC13C24,3.29112,2.21892,1.78472,1.3023,75.56,-0.2344,0.0022,0.2366,805.9731,0.139346,-384.62277,-384.617227,-384.616283,-384.652196,24.954,-1745.6239889791,-1757.256123312,-1766.73903932,-1628.205132408 -gdb_37870,C1N2C3CC4C=CC13C24,3.2222,2.18998,1.75459,1.7147,79.08,-0.2198,0.0055,0.2252,828.8461,0.151778,-364.725839,-364.720157,-364.719213,-364.755358,25.631,-1798.029775605,-1810.463238931,-1820.539150944,-1673.931713238 -gdb_37871,N1C2C3OC4C=CC13C24,3.3062,2.24712,1.79954,0.5447,71.77,-0.232,-0.0056,0.2264,783.9827,0.127701,-400.649364,-400.643916,-400.642972,-400.678743,24.343,-1613.707791981,-1624.510359416,-1633.400279419,-1502.636816454 -gdb_37872,O1C2C3OC4C=CC13C24,3.31973,2.26999,1.81242,1.3679,67.72,-0.2354,-0.0128,0.2226,765.6777,0.114453,-420.520855,-420.515432,-420.514488,-420.550227,24.036,-1545.338176395,-1555.267878811,-1563.564802809,-1441.000372438 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-gdb_38389,C1CN2C1C21CC2NC12,4.29258,1.2733,1.23067,2.6501,79.3,-0.226,0.0775,0.3034,1079.4915,0.161156,-381.967396,-381.960234,-381.95929,-381.998802,29.218,-1800.66217586,-1813.0548511011,-1823.723759119,-1670.754635171 -gdb_38390,C1CN2C1C21CC2OC12,4.33913,1.27432,1.23175,3.1719,75.13,-0.232,0.081,0.313,1059.7788,0.148351,-401.850707,-401.843628,-401.842684,-401.88211,28.488,-1739.709716654,-1751.2659223981,-1761.341834411,-1616.537857571 -gdb_38391,C1OC2C1C21CC2NC12,4.38945,1.2409,1.20132,3.1955,76.02,-0.2192,0.0725,0.2917,1075.5377,0.148673,-401.84109,-401.833986,-401.833042,-401.872609,28.529,-1733.6749626011,-1745.2154806201,-1755.291392633,-1610.5758945621 -gdb_38392,C1OC2C1C21CC2OC12,4.44334,1.24101,1.20124,2.8661,71.9,-0.2319,0.0654,0.2973,1056.0247,0.13589,-421.724709,-421.717697,-421.716753,-421.756207,27.785,-1672.9157761671,-1683.62547227,-1693.108388278,-1556.5410945721 -gdb_38393,C1C2CC3(CC4CC34)C12,3.81871,1.276,1.25802,0.3012,85.84,-0.2435,0.0937,0.3372,1110.0026,0.184148,-349.893713,-349.886308,-349.885364,-349.925317,30.894,-2051.633772901,-2065.6523239611,-2077.507223989,-1909.0957310601 -gdb_38394,C1C2CC3(CC4NC34)C12,3.88706,1.28267,1.26443,1.5449,82.53,-0.2225,0.0855,0.308,1086.4944,0.172744,-365.931488,-365.924204,-365.923259,-365.963029,30.147,-1926.7337540321,-1939.9390534281,-1951.200329942,-1790.5335530911 -gdb_38395,C1C2CC3(CC4NC34)N12,3.8991,1.33983,1.32025,1.2338,78.87,-0.2281,0.076,0.3041,1039.6994,0.161018,-381.971967,-381.964825,-381.963881,-382.003323,29.348,-1803.5305194991,-1815.9357449201,-1826.604652938,-1673.5916033601 -gdb_38396,C1C2CC3(CC4OC34)C12,3.93652,1.28517,1.2672,1.9808,78.43,-0.2419,0.0829,0.3248,1066.4531,0.159935,-385.815141,-385.807936,-385.806992,-385.84668,29.425,-1865.995902904,-1878.3622227671,-1889.031130785,-1736.5320110781 -gdb_38397,C1C2CC3(CC4OC34)N12,3.94797,1.3426,1.32305,0.9661,74.76,-0.2366,0.0769,0.3135,1020.0504,0.148254,-401.854887,-401.847836,-401.846892,-401.886226,28.596,-1742.3327042741,-1753.9064802701,-1763.982392283,-1619.1206846151 -gdb_38398,C1C2CC3(CN4CC34)C12,3.97637,1.26907,1.25406,1.6883,82.03,-0.2276,0.0798,0.3075,1091.2581,0.172587,-365.930793,-365.923532,-365.922588,-365.962311,29.934,-1926.297635277,-1939.5173673801,-1950.779271403,-1790.0830016291 -gdb_38399,C1C2CC3(OC4CC34)C12,4.0659,1.31056,1.28949,1.4038,78.74,-0.2308,0.0794,0.3103,1058.4216,0.159786,-385.815015,-385.807832,-385.806888,-385.846441,29.592,-1865.9168367701,-1878.2969618311,-1888.965869849,-1736.3820364271 -gdb_38400,C1C2N1CC21CC2NC12,4.02727,1.28127,1.26415,2.2385,78.88,-0.2285,0.0771,0.3055,1066.2552,0.161154,-381.968959,-381.961809,-381.960865,-382.000437,29.202,-1801.642972427,-1814.0431777761,-1824.712085794,-1671.780612386 -gdb_38401,C1C2N1CC21CC2OC12,4.0776,1.2827,1.26738,2.0854,74.81,-0.2354,0.0771,0.3125,1046.5075,0.148317,-401.852288,-401.845217,-401.844273,-401.883762,28.483,-1740.701808383,-1752.2630341991,-1762.338946212,-1617.574502439 -gdb_38402,C1C2N1CC21CN2CC12,4.16008,1.25858,1.24451,1.2351,78.19,-0.2286,0.0687,0.2972,1074.5302,0.161027,-381.967109,-381.959979,-381.959035,-381.998576,28.985,-1800.482080777,-1812.894836306,-1823.563744324,-1670.6128181371 -gdb_38403,C1C2NC2C11CC2NC12,4.17347,1.31006,1.2026,2.7817,79.22,-0.2225,0.0828,0.3052,1071.7554,0.161285,-381.968971,-381.961794,-381.96085,-382.000455,29.422,-1801.650502535,-1814.0337651411,-1824.702673159,-1671.791907548 -gdb_38404,C1C2NC2C11CC2OC12,4.22305,1.31151,1.2046,2.6384,75.08,-0.2312,0.0792,0.3103,1051.7212,0.148456,-401.852463,-401.845365,-401.84442,-401.883954,28.697,-1740.811622458,-1752.3559055311,-1762.431190035,-1617.6949841671 -gdb_38405,C1C2OC2C11CC2OC12,4.27253,1.31214,1.20573,1.6202,71.01,-0.2524,0.0807,0.3331,1032.2189,0.135622,-421.735655,-421.728635,-421.72769,-421.767151,27.977,-1679.7844896811,-1690.4891657121,-1699.971454211,-1563.4085530681 -gdb_38406,C1C2OC3(CC4NC34)C12,4.11848,1.32496,1.2974,2.9948,75.66,-0.2263,0.0736,0.2999,1034.7594,0.148325,-401.850984,-401.843931,-401.842987,-401.882336,28.821,-1739.883536647,-1751.456057625,-1761.531969638,-1616.679674605 -gdb_38407,C1C2OC3(CC4OC34)C12,4.17333,1.32877,1.30128,3.3337,71.57,-0.2371,0.0689,0.306,1014.4661,0.135568,-421.733955,-421.726998,-421.726054,-421.765288,28.05,-1678.7177243811,-1689.461933479,-1698.944849487,-1562.239503801 -gdb_38408,C1C2OC3(CN4CC34)C12,4.21032,1.31308,1.29767,1.5603,75.21,-0.2352,0.0694,0.3047,1035.4586,0.148331,-401.852557,-401.845533,-401.844589,-401.883903,28.562,-1740.870608304,-1752.461327043,-1762.537239056,-1617.662981208 -gdb_38409,C1C2CC3(CC=CC3)C12,3.59439,1.32551,1.22016,0.2238,86.42,-0.2346,0.0299,0.2644,1112.5796,0.184486,-349.936789,-349.929294,-349.92835,-349.968548,30.997,-2078.664350585,-2092.6264258351,-2104.481325863,-1936.2235726391 -gdb_38410,C1C2CC3(CN=CO3)C12,4.0486,1.34393,1.239,2.0873,75.35,-0.2434,0.027,0.2704,1045.0695,0.149575,-401.935423,-401.928248,-401.927304,-401.967433,28.259,-1792.8697690981,-1804.3657339781,-1814.441645991,-1670.0788079781 -gdb_38411,C1C2N1CC21CC=CC1,3.76191,1.31403,1.20873,1.619,82.6,-0.2294,0.0234,0.2528,1096.5179,0.172923,-365.974068,-365.96669,-365.965746,-366.005859,30.039,-1953.453087252,-1966.5994008021,-1977.861304825,-1817.409763561 -gdb_38412,C1C2N1CC21CN=CO1,4.22814,1.33276,1.22485,0.9426,71.34,-0.2406,0.0187,0.2593,1029.38,0.137844,-417.968786,-417.961777,-417.960833,-418.000503,27.383,-1665.2011805211,-1675.912131642,-1685.39504765,-1548.603733231 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-gdb_38809,C1C2C3N=COC3CN12,3.13541,1.84556,1.51814,1.0684,69.82,-0.2376,0.0159,0.2535,891.5132,0.139983,-417.999398,-417.992977,-417.992033,-418.030319,25.867,-1684.410486029,-1695.490412442,-1704.97332845,-1567.313541575 -gdb_38810,C1C2CC3CC=CC3C12,2.8831,1.71696,1.40925,0.2667,85.01,-0.2347,0.0306,0.2653,1007.1129,0.186763,-349.968462,-349.961462,-349.960518,-349.999648,29.536,-2098.539443142,-2112.8121353471,-2124.667035375,-1955.739102539 -gdb_38811,C1C2CC3OC=NC3C12,3.01762,1.84617,1.50261,1.8172,73.26,-0.2481,0.0243,0.2723,916.4193,0.151681,-401.964884,-401.958319,-401.957375,-401.995879,26.815,-1811.3568117471,-1823.235557117,-1833.31146913,-1687.928928992 -gdb_38812,C1C2NC2C2N=COC12,3.06798,1.89167,1.53358,2.7275,70.24,-0.2365,0.0311,0.2676,888.7395,0.140272,-418.006721,-418.000335,-417.999391,-418.037481,25.966,-1689.005734436,-1700.107623664,-1709.590539672,-1571.807761033 -gdb_38813,C1C2OC2C2N=COC12,3.10885,1.92425,1.55419,2.9322,66.5,-0.2458,0.0223,0.2681,865.4616,0.1275,-437.89107,-437.884775,-437.88383,-437.92181,25.158,-1628.7046295721,-1638.975069375,-1647.864361869,-1518.231670122 -gdb_38814,C1C2OC3CC=CC3C12,3.09749,1.74232,1.4142,1.3366,78.78,-0.231,0.0247,0.2557,966.5131,0.162073,-385.890116,-385.883258,-385.882314,-385.921527,28.216,-1913.043390179,-1925.627455665,-1936.296363683,-1783.499177201 -gdb_38815,C1C2OC3OC=NC3C12,3.15532,1.90389,1.54008,1.2189,66.21,-0.2567,0.016,0.2727,868.5227,0.127354,-437.889155,-437.882827,-437.881883,-437.920117,25.346,-1627.5029498371,-1637.752681843,-1646.642601846,-1517.1692973851 -gdb_38816,C1C=CC2C3NC3CN12,3.10775,1.7851,1.45965,1.6424,79.36,-0.1961,0.0299,0.2261,948.4135,0.163145,-382.047328,-382.040521,-382.039577,-382.078468,28.008,-1850.820225248,-1863.4356661841,-1874.104574202,-1720.7457671651 -gdb_38817,C1C=CC2C3OC3CC12,2.99238,1.77818,1.47361,1.7057,78.15,-0.2334,0.0272,0.2606,950.1863,0.162569,-385.897393,-385.890644,-385.8897,-385.928383,27.929,-1917.6097731721,-1930.2622371391,-1940.931145157,-1787.8013789051 -gdb_38818,C1C=CC2C3OC3CN12,3.14607,1.81172,1.4773,0.8794,75.52,-0.2038,0.0219,0.2258,925.1991,0.150426,-401.931975,-401.925274,-401.92433,-401.963089,27.164,-1790.7061180661,-1802.4995222121,-1812.575434225,-1667.3529088821 -gdb_38819,C1C2CC3CC=CCC123,2.9119,1.68193,1.19849,0.1721,87.23,-0.2342,0.0333,0.2674,1079.48,0.185443,-349.942277,-349.934818,-349.933874,-349.974343,30.566,-2082.108119977,-2096.0927855511,-2107.947685579,-1939.859987294 -gdb_38820,C1C2CC3CN=COC123,3.11405,1.78905,1.27689,1.9256,76.08,-0.2376,0.0235,0.2611,982.8922,0.150429,-401.927462,-401.920546,-401.919602,-401.958825,27.884,-1787.874169949,-1799.5326596601,-1809.608571673,-1664.6772105061 -gdb_38821,C1C2CC3OC=NCC123,3.03585,1.81237,1.3078,2.0972,76.01,-0.2452,0.0323,0.2775,973.2009,0.150419,-401.931329,-401.924393,-401.923449,-401.962647,27.881,-1790.3007472521,-1801.946686783,-1812.022598796,-1667.075549904 -gdb_38822,C1C2NC22CN=COC12,3.08008,1.82554,1.3104,2.2553,72.31,-0.246,0.0266,0.2726,951.1381,0.139006,-417.973041,-417.966252,-417.965308,-418.004261,27.058,-1667.871231316,-1678.720234417,-1688.203150425,-1550.961912053 -gdb_38823,C1C2NC3CN=COC123,3.15266,1.82115,1.28978,1.119,72.32,-0.2174,0.017,0.2344,955.8173,0.138873,-417.959501,-417.95268,-417.951736,-417.990804,27.313,-1659.374759456,-1670.203682269,-1679.686598277,-1542.5175234401 -gdb_38824,C1C2OC22CC=CCC12,2.98022,1.71518,1.21382,1.8109,79.66,-0.2408,0.0241,0.2648,1033.8495,0.161156,-385.868553,-385.86135,-385.860406,-385.900214,29.234,-1899.5124136121,-1911.879988493,-1922.548896511,-1770.125077884 -gdb_38825,C1C2OC22CN=COC12,3.11464,1.83779,1.31263,1.3983,68.54,-0.2499,0.0208,0.2707,933.4537,0.126043,-437.852223,-437.845497,-437.844552,-437.883386,26.564,-1604.327787449,-1614.327770873,-1623.217063367,-1494.1202643061 -gdb_38826,C1C2OC3CC=CCC123,2.9582,1.74625,1.23316,1.6708,79.83,-0.2288,0.028,0.2568,1025.699,0.161147,-385.86146,-385.85419,-385.853246,-385.893747,29.199,-1895.0614922751,-1907.387024053,-1918.055932071,-1766.066977181 -gdb_38827,C1C2OC3CN=COC123,3.15276,1.85447,1.30999,1.4137,68.77,-0.2347,0.0163,0.2511,933.1971,0.125941,-437.841189,-437.834433,-437.833489,-437.872639,26.596,-1597.403853143,-1607.385011297,-1616.2749313,-1487.376425083 -gdb_38828,C1N2CC3OC=NCC123,3.14004,1.83313,1.3317,2.6358,72.21,-0.2369,0.0265,0.2634,944.82,0.138729,-417.967807,-417.961014,-417.960069,-417.999031,27.025,-1664.58684921,-1675.433342275,-1684.915630774,-1547.680039983 -gdb_38829,C1C2C3CC(CO3)CN12,2.63558,1.93463,1.68379,1.333,76.63,-0.2191,0.08,0.299,916.1343,0.175297,-403.129959,-403.123262,-403.122317,-403.160688,28.321,-1914.6002400081,-1928.1732596781,-1939.434536192,-1777.6344780871 -gdb_38830,C1C2C3CCC(CN12)O3,2.61714,1.92039,1.66504,2.0134,76.05,-0.2186,0.073,0.2917,924.0478,0.175519,-403.128374,-403.121689,-403.120744,-403.159061,28.397,-1913.6056382431,-1927.1861880211,-1938.447464535,-1776.6135209441 -gdb_38831,C1C2C3COC(C3)CN12,2.61862,1.94608,1.69905,1.4635,76.6,-0.2192,0.0846,0.3038,912.7999,0.175576,-403.129866,-403.123253,-403.122309,-403.160456,28.2,-1914.5418816711,-1928.167612097,-1939.42951612,-1777.488895999 -gdb_38832,C1C2C3COC(CN12)O3,2.73226,1.99659,1.73997,1.3893,69.38,-0.2267,0.0796,0.3064,867.6585,0.151469,-439.05607,-439.049667,-439.048723,-439.086558,26.729,-1731.9009946581,-1743.880768977,-1753.95668099,-1607.8989411681 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-gdb_39977,C1CC11OC2C3OC1C23,3.73116,1.63264,1.47638,1.9852,70.99,-0.2112,0.0693,0.2805,923.8169,0.136687,-421.753354,-421.746801,-421.745857,-421.7841,27.3,-1690.8907714721,-1701.888494206,-1711.371410214,-1574.0442031091 -gdb_39978,C1NC11CC2C3CC1N23,3.5817,1.56205,1.39717,2.2322,77.64,-0.2327,0.0734,0.3061,979.0925,0.162784,-382.010185,-382.003411,-382.002467,-382.041174,28.202,-1827.512658461,-1840.1488071941,-1850.817715212,-1697.343446519 -gdb_39979,C1NC11CC2C3OC1C23,3.6251,1.57717,1.4265,1.196,74.16,-0.2284,0.0662,0.2945,953.8347,0.150021,-401.881001,-401.874355,-401.873411,-401.911878,27.699,-1758.7194743001,-1770.547391441,-1780.623303454,-1635.217545483 -gdb_39980,C1NC11CN2C3CC1C23,3.61314,1.5579,1.40783,2.6121,77.86,-0.2371,0.0721,0.3092,975.0942,0.162549,-382.002938,-381.996216,-381.995272,-382.033817,28.199,-1822.965100738,-1835.633879939,-1846.302787957,-1692.726862806 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-gdb_40201,C1NC11COC2COC12,3.07775,1.5917,1.27338,1.2114,71.18,-0.2442,0.0612,0.3054,1012.1944,0.149581,-439.034358,-439.027071,-439.026127,-439.066279,28.422,-1718.27651925,-1729.701575613,-1739.777487626,-1595.173686157 -gdb_40202,C1OC11CCC2CCC12,2.92468,1.51989,1.22201,1.7445,81.06,-0.2526,0.0738,0.3264,1092.2712,0.184421,-387.076535,-387.0688,-387.067856,-387.108917,31.073,-2029.680370536,-2043.4912161171,-2055.346116145,-1887.3745070251 -gdb_40203,C1OC11CCC2COC12,3.01986,1.5617,1.26103,1.5123,74.23,-0.246,0.0596,0.3056,1038.312,0.160751,-422.999335,-422.99188,-422.990936,-423.031363,29.322,-1844.903442887,-1857.112257991,-1867.781166009,-1715.49037929 -gdb_40204,C1OC11CCC2OCC12,3.0649,1.53156,1.24448,0.9753,74.06,-0.2498,0.0709,0.3207,1041.323,0.1607,-423.001143,-422.993737,-422.992793,-423.033058,29.316,-1846.0379791591,-1858.2775422041,-1868.946450222,-1716.5540070451 -gdb_40205,C1OC11COC2CCC12,3.02525,1.54965,1.23726,2.4568,73.94,-0.242,0.0702,0.3122,1047.9511,0.160361,-422.99537,-422.987859,-422.986915,-423.02764,29.54,-1842.415369702,-1854.589044302,-1865.25795232,-1713.1541632831 -gdb_40206,C1OC11COC2COC12,3.12656,1.59348,1.27513,0.9895,67.26,-0.2488,0.0515,0.3003,994.7257,0.136658,-458.916142,-458.908914,-458.90797,-458.948072,27.785,-1656.3658538011,-1666.939380451,-1676.422296459,-1540.0062324221 -gdb_40207,C1CC2(CC2)C=CC=C1,2.95979,1.40283,1.07043,0.7401,93.7,-0.203,-0.018,0.185,1184.8086,0.185146,-349.960935,-349.952976,-349.952032,-349.993377,32.233,-2093.8161828991,-2107.4870939731,-2119.341994001,-1951.8039936001 -gdb_40208,C1CC12C=CC=CCO2,3.14542,1.47365,1.12532,1.0033,87.14,-0.2081,-0.0265,0.1817,1113.2801,0.160439,-385.878227,-385.870487,-385.869543,-385.910533,30.987,-1905.582935678,-1917.6135382261,-1928.282446244,-1776.600343255 -gdb_40209,C1NC11CCC=CC=C1,3.00698,1.42589,1.08474,0.9415,91,-0.2089,-0.0265,0.1824,1152.9987,0.174075,-366.004471,-365.996698,-365.995754,-366.03677,31.212,-1972.531243379,-1985.429690874,-1996.691594897,-1836.80669426 -gdb_40210,C1OC11CCC=CC=C1,3.08397,1.41965,1.08199,1.6236,86.21,-0.2192,-0.0314,0.1878,1136.7163,0.161071,-385.885683,-385.877967,-385.877023,-385.917994,30.599,-1910.261642782,-1922.3073055461,-1932.976213564,-1781.2821879041 -gdb_40211,C1CC2(CCC=C1)CC2,2.73779,1.40068,1.08048,0.1303,90.35,-0.2316,0.0244,0.256,1212.4561,0.208426,-351.159668,-351.151324,-351.15038,-351.192284,33.944,-2218.1803090821,-2233.3867346791,-2246.427626717,-2062.906344577 -gdb_40212,C1CC2(CC2)OCC=C1,2.73433,1.51116,1.14718,1.1905,83.76,-0.2392,0.0185,0.2576,1138.5061,0.1838,-387.077634,-387.069411,-387.068467,-387.110692,32.673,-2030.3700029271,-2043.8746241161,-2055.729524144,-1888.4883355 -gdb_40213,C1CC12CCN=COC2,2.82086,1.48543,1.14244,2.2918,80,-0.2373,0.0218,0.2591,1118.0819,0.172989,-403.141483,-403.133398,-403.132454,-403.174325,31.409,-1921.831653724,-1934.5336909021,-1945.795594925,-1786.1918183201 -gdb_40214,C1NC11CCN=COC1,2.86123,1.51939,1.16337,2.6833,76.56,-0.2408,0.017,0.2578,1084.9056,0.16187,-419.182613,-419.174706,-419.173762,-419.215337,30.416,-1799.03692755,-1810.9614810771,-1821.630389095,-1669.700420051 -gdb_40215,C1OC11CCC=CCC1,2.79364,1.4559,1.11351,1.5785,83.25,-0.2366,0.0207,0.2573,1152.4874,0.18445,-387.08639,-387.078265,-387.077321,-387.118978,32.308,-2035.864471731,-2049.4305888021,-2061.28548883,-1893.687875074 -gdb_40216,C1OC11CCN=COC1,2.94631,1.51162,1.15691,2.9299,72.87,-0.2459,0.0121,0.258,1070.8149,0.148874,-439.064124,-439.056244,-439.0553,-439.096999,29.79,-1736.954952144,-1748.0078956701,-1758.083807683,-1614.4507626371 -gdb_40217,C1CC2(CC2)C3(C1)CC3,2.02717,1.93666,1.25489,0.2428,88.56,-0.2448,0.0895,0.3343,1120.3412,0.207464,-351.145929,-351.137487,-351.136543,-351.179245,34.088,-2209.5589629311,-2224.7038926461,-2237.744784684,-2054.724254726 -gdb_40218,C1CC11CCCC11CO1,2.05567,1.99798,1.24231,1.7655,81.46,-0.2523,0.0736,0.3259,1084.1758,0.183555,-387.07335,-387.065279,-387.064334,-387.106055,32.405,-2027.6817543711,-2041.2817569281,-2053.136029447,-1885.5785762671 -gdb_40219,C1CC12CCOC23CC3,2.14948,1.93952,1.28505,1.345,81.71,-0.2288,0.0881,0.3169,1070.985,0.183199,-387.065949,-387.057622,-387.056678,-387.100474,32.665,-2023.037560262,-2036.4769205151,-2048.331820543,-1882.0764485381 -gdb_40220,C1CC12COCC23CC3,2.05959,1.97354,1.27412,1.616,81.77,-0.2384,0.0788,0.3172,1073.7259,0.183398,-387.063262,-387.05494,-387.053996,-387.096393,32.507,-2021.3514435791,-2034.793941377,-2046.648841405,-1879.515584309 -gdb_40221,C1CC11COCC11CN1,2.07518,2.01107,1.26828,2.3921,78.11,-0.2434,0.0685,0.3119,1052.8835,0.172412,-403.105255,-403.097204,-403.09626,-403.138091,31.476,-1899.0982576721,-1911.821630156,-1923.083534179,-1763.454657214 -gdb_40222,C1CC11COCC11CO1,2.08195,2.04135,1.2539,1.4926,74.49,-0.2541,0.0708,0.3249,1040.7128,0.159543,-422.988572,-422.980644,-422.9797,-423.021387,30.793,-1838.14956352,-1850.061566867,-1860.730474885,-1709.230349506 -gdb_40223,C1CC11OCCC11CN1,2.15172,1.99829,1.28762,1.1611,78.53,-0.2245,0.0755,0.3,1045.5107,0.171989,-403.109079,-403.101054,-403.10011,-403.141737,31.799,-1901.4978520881,-1914.237539806,-1925.499443829,-1765.742555028 -gdb_40224,C1CC11OCCC11CO1,2.18041,2.01233,1.27318,1.3223,74.84,-0.2348,0.0745,0.3093,1032.7288,0.159389,-422.99237,-422.984531,-422.983587,-423.025156,30.949,-1840.5328427021,-1852.50069435,-1863.169602368,-1711.595430927 -gdb_40225,C1CC12C3(CC3)OCO2,2.2632,1.96,1.30271,1.104,74.95,-0.2322,0.0831,0.3153,1025.0871,0.158886,-422.989571,-422.981591,-422.980647,-423.022353,31.28,-1838.7764450111,-1850.65581789,-1861.324725908,-1709.8365232 -gdb_40226,C1NC11CCCC11CN1,2.05549,2.00346,1.26365,1.5891,81.42,-0.2366,0.0577,0.2943,1072.9055,0.185182,-383.230083,-383.22204,-383.221096,-383.262739,32.184,-1965.158012629,-1978.7749579291,-1990.629857957,-1822.663896418 -gdb_40227,C1NC11CCCC11CO1,2.08321,2.03278,1.2568,2.4071,77.78,-0.2393,0.0654,0.3047,1056.5496,0.172577,-403.116232,-403.108279,-403.107335,-403.149105,31.383,-1905.9864239651,-1918.771292331,-1930.033196354,-1770.3660413401 -gdb_40228,C1NC11COCC11CN1,2.10872,2.03319,1.2695,2.9053,74.66,-0.2439,0.0464,0.2903,1030.6518,0.160963,-419.144641,-419.136713,-419.135769,-419.17772,30.617,-1775.209155802,-1787.12053164,-1797.789439658,-1646.095413998 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-gdb_40905,C1CC2(O1)C1OCOC21,3.77679,1.288,1.26394,1.4551,67.22,-0.2223,0.0526,0.2749,1044.8562,0.136198,-458.900519,-458.892918,-458.891974,-458.9332,28.059,-1646.5622806941,-1656.9017464871,-1666.3846624951,-1530.673918574 -gdb_40906,C1OCC11C2CCCC12,3.35125,1.24109,1.21288,2.1141,81.43,-0.2384,0.0687,0.3071,1142.9449,0.185068,-387.067756,-387.060017,-387.059072,-387.100032,30.594,-2024.171469025,-2037.9798045701,-2049.834077089,-1881.79908956 -gdb_40907,C1OCC11C2CCCN12,3.42408,1.29028,1.25378,2.3053,77.92,-0.2319,0.0674,0.2992,1099.7297,0.173231,-403.107623,-403.100007,-403.099062,-403.139767,29.853,-1900.5841989841,-1913.5805378831,-1924.841814397,-1764.5063622981 -gdb_40908,C1OCC11C2CCOC12,3.52394,1.25594,1.22568,2.2039,74.29,-0.2304,0.0665,0.2969,1096.5375,0.160812,-422.981917,-422.974289,-422.973344,-423.014339,29.155,-1833.9734911251,-1846.0737471721,-1856.742027681,-1704.807666074 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-gdb_40913,C1CC2(C1)OC1CC2C1,3.54059,1.41049,1.35449,1.4122,81.72,-0.2323,0.0903,0.3225,1057.0584,0.184852,-387.064289,-387.057067,-387.056122,-387.095714,30.273,-2021.995895322,-2036.1286530201,-2047.982925539,-1879.089505698 -gdb_40914,C1CC2(CC3CC2C3)O1,3.55682,1.39146,1.34071,1.5088,81.56,-0.2342,0.0899,0.3241,1061.657,0.18531,-387.067191,-387.05989,-387.058946,-387.099029,29.909,-2023.81692644,-2037.9001109271,-2049.755010955,-1881.169698033 -gdb_40915,C1CC2(CC3CC2O3)O1,3.66136,1.40734,1.35364,0.7494,73.98,-0.2304,0.0771,0.3074,1021.0024,0.161131,-422.985933,-422.978791,-422.977847,-423.017698,28.627,-1836.4935672691,-1848.8987926901,-1859.567700708,-1706.9154688051 -gdb_40916,C1C2CC1C1(COC1)C2,3.5682,1.32959,1.28903,2.0731,81.05,-0.2411,0.0682,0.3093,1079.4851,0.185324,-387.058465,-387.051142,-387.050198,-387.090415,29.71,-2018.3412829061,-2032.4106621951,-2044.265562223,-1875.7643355071 -gdb_40917,C1C2CC3(COC3)C1O2,3.67725,1.34566,1.30386,2.2368,73.62,-0.2426,0.0667,0.3093,1037.9363,0.16116,-422.977773,-422.970629,-422.969684,-423.009606,28.409,-1831.3730938291,-1843.777064232,-1854.445344741,-1701.8376659771 -gdb_40918,C1OCC11OC2CC1C2,3.72397,1.39004,1.33347,2.6494,74.24,-0.2457,0.0733,0.319,1023.0535,0.161014,-422.980935,-422.973885,-422.972941,-423.012486,28.473,-1833.357277287,-1845.8202335361,-1856.489141554,-1703.644891897 -gdb_40919,C1CC2(C1)CC1CCC21,3.66044,1.21745,1.12473,0.1027,88.84,-0.2513,0.0822,0.3335,1210.2049,0.207552,-351.119744,-351.111612,-351.110668,-351.152851,32.645,-2193.1276397661,-2208.4670972711,-2221.507989309,-2038.1617821801 -gdb_40920,C1CC2(C1)CC1COC21,3.47081,1.34327,1.19203,1.6072,81.94,-0.2374,0.0708,0.3082,1125.0649,0.184031,-387.043991,-387.036236,-387.035291,-387.076436,30.83,-2009.2587176401,-2023.0570130411,-2034.91128556,-1866.9923871961 -gdb_40921,C1CC2(C1)CC1OCC21,3.70654,1.24465,1.15726,1.7936,81.6,-0.2371,0.0757,0.3128,1150.1988,0.183749,-387.042306,-387.034489,-387.033545,-387.074915,30.951,-2008.2013649751,-2021.9607548181,-2033.815654846,-1866.037946007 -gdb_40922,C1CC2(C1)OC1CCC21,3.63778,1.3084,1.18802,1.5117,81.9,-0.2336,0.0746,0.3083,1135.7921,0.183672,-387.052369,-387.044575,-387.043631,-387.084869,31.17,-2014.515988042,-2028.2898105921,-2040.14471062,-1872.2841705931 -gdb_40923,C1CC2(C1)OC1COC21,3.64688,1.37969,1.23448,1.0458,74.93,-0.2426,0.0584,0.3011,1069.966,0.160003,-422.973185,-422.965739,-422.964795,-423.00521,29.374,-1828.4940825371,-1840.708545222,-1851.37745324,-1699.079136413 -gdb_40924,C1CC2(CC3CCC23)O1,3.69171,1.27038,1.15387,1.5149,81.62,-0.2334,0.0703,0.3037,1151.7892,0.183572,-387.046974,-387.039004,-387.03806,-387.0801,31.154,-2011.130576987,-2024.7939579531,-2036.648857981,-1869.2915801721 -gdb_40925,C1CC2(CC3COC23)O1,3.67411,1.34967,1.2056,1.256,74.53,-0.2294,0.056,0.2854,1080.8478,0.159936,-422.969639,-422.962003,-422.961058,-423.002272,29.374,-1826.268935623,-1838.3641715981,-1849.032452107,-1697.2355149711 -gdb_40926,C1CC2(CC3OCC23)O1,3.78402,1.29158,1.1791,1.5485,74.46,-0.2424,0.0585,0.3008,1096.0572,0.159736,-422.968999,-422.961324,-422.96038,-423.001817,29.452,-1825.8673298631,-1837.9380929871,-1848.607001005,-1696.9499983761 -gdb_40927,C1CC2(CN3CCC23)O1,3.72428,1.29705,1.18128,2.853,77.91,-0.2102,0.0686,0.2788,1117.744,0.171988,-403.080749,-403.07293,-403.071986,-403.113867,30.136,-1883.7205221181,-1896.58947669,-1907.851380713,-1748.2538791981 -gdb_40928,C1CC2C1CC21COC1,3.71995,1.22252,1.11273,2.0131,81.22,-0.2415,0.068,0.3095,1169.872,0.183767,-387.038389,-387.030418,-387.029474,-387.071718,30.844,-2005.7434122221,-2019.4061656791,-2031.261065707,-1864.031799734 -gdb_40929,C1CC2C1OC21COC1,3.84747,1.27879,1.17006,2.5331,74.37,-0.2452,0.0643,0.3096,1104.0723,0.159829,-422.968489,-422.96086,-422.959916,-423.001077,29.396,-1825.547300273,-1837.6469288111,-1848.3158368291,-1696.485641716 -gdb_40930,C1CN2C1CC21COC1,3.8232,1.27057,1.15599,2.5371,77.75,-0.2168,0.0592,0.2761,1123.1254,0.172193,-403.075876,-403.0681,-403.067156,-403.108779,30.013,-1880.662670761,-1893.5586082201,-1904.820512243,-1745.0611134061 -gdb_40931,C1OC2C1CC21COC1,3.67973,1.30579,1.16857,2.9739,74.33,-0.2418,0.0592,0.301,1095.9793,0.160222,-422.961313,-422.953716,-422.952772,-422.993949,29.03,-1821.0442956891,-1833.1640045151,-1843.832912533,-1692.012757564 -gdb_40932,C1OC2C1NC21COC1,3.85263,1.30824,1.18025,3.1835,71.16,-0.2341,0.0604,0.2944,1072.8618,0.148542,-439.003197,-438.995731,-438.994787,-439.035494,28.689,-1698.722711301,-1710.035443553,-1720.111355566,-1575.855821592 -gdb_40933,C1OC2C1OC21COC1,3.87392,1.34294,1.21206,2.4769,67.46,-0.2492,0.0484,0.2975,1040.5995,0.136069,-458.88781,-458.880512,-458.879568,-458.919982,27.636,-1638.5872688131,-1649.116869833,-1658.599785841,-1522.379504612 -gdb_40934,C1OC2CC3(COC3)C12,3.77538,1.24855,1.14005,1.241,74.11,-0.2455,0.0623,0.3078,1111.9928,0.159988,-422.96019,-422.952527,-422.951583,-422.993157,29.122,-1820.3396030821,-1832.417896314,-1843.0868043321,-1691.5157704361 -gdb_40935,C1CC2(C1)CC=CCO2,3.2061,1.3721,1.22406,1.0517,83.14,-0.2389,0.0246,0.2634,1118.7533,0.184115,-387.09,-387.082091,-387.081147,-387.122196,31.829,-2038.129779221,-2051.8314382361,-2063.686338264,-1895.707199036 -gdb_40936,C1CC2(C1)CCC=CC2,3.09864,1.30757,1.15423,0.1566,89.95,-0.2349,0.033,0.2679,1189.3403,0.208452,-351.167703,-351.159574,-351.158629,-351.200112,33.161,-2223.2223438971,-2238.5636839291,-2251.603948458,-2067.818485029 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-gdb_40961,C1CC2(C1)COCOC2,3.27709,1.29658,1.16565,1.7406,77.75,-0.2559,0.0799,0.3357,1144.7291,0.184927,-424.21696,-424.209089,-424.208145,-424.249337,31.152,-1981.122469098,-1994.8473459461,-2006.7022459741,-1838.5574443701 -gdb_40962,C1CCC2(CC1)CCO2,3.07929,1.29932,1.16048,1.4201,84.89,-0.237,0.075,0.312,1192.1056,0.208457,-388.305176,-388.296897,-388.295953,-388.338093,33.03,-2172.8120358911,-2188.0586220641,-2201.099514102,-2017.4709279231 -gdb_40963,C1CC2(CCCOC2)O1,3.22746,1.31711,1.17664,2.4508,78.14,-0.231,0.0756,0.3066,1143.593,0.184429,-424.219476,-424.211422,-424.210478,-424.252283,31.433,-1982.7012817421,-1996.3113244431,-2008.1662244711,-1840.406085884 -gdb_40964,C1COCCC12CCO2,3.27964,1.29566,1.17173,2.1011,77.9,-0.2424,0.0729,0.3154,1141.7837,0.184612,-424.221756,-424.213745,-424.2128,-424.254494,31.419,-1984.1320022621,-1997.7690278501,-2009.6233003691,-1841.7935082831 -gdb_40965,C1COC12COCOC2,3.39357,1.33217,1.19202,3.2876,70.85,-0.2367,0.0757,0.3124,1096.2518,0.160789,-460.13936,-460.131619,-460.130675,-460.171908,29.625,-1796.0945378491,-1808.12325787,-1818.792165888,-1666.75175526 -gdb_40966,C1CCC2(CC1)COC2,3.12465,1.22281,1.0924,2.0724,84.3,-0.2412,0.0709,0.3121,1223.9433,0.208612,-388.295788,-388.287502,-388.286558,-388.329041,32.736,-2166.9209813991,-2182.1631750091,-2195.204067047,-2011.790716455 -gdb_40967,C1CCOC2(C1)COC2,3.26131,1.281,1.14263,2.4703,77.66,-0.2435,0.0696,0.3131,1156.6651,0.184442,-424.217126,-424.209123,-424.208179,-424.249783,31.407,-1981.2266355921,-1994.8686812521,-2006.72358128,-1838.8373133841 -gdb_40968,C1CC2(COC1)COC2,3.24501,1.26095,1.12671,2.3717,77.62,-0.244,0.0731,0.3171,1162.2948,0.184863,-424.212521,-424.204542,-424.203598,-424.245272,31.072,-1978.3369566471,-1991.994062523,-2003.848962551,-1836.0066202851 -gdb_40969,C1COCCC12COC2,3.32812,1.21907,1.1027,0.6917,77.49,-0.247,0.0692,0.3162,1172.8773,0.184768,-424.212202,-424.204196,-424.203252,-424.245233,31.096,-1978.1367812761,-1991.7769444091,-2003.631844437,-1835.9821474341 -gdb_40970,C1COCOC12COC2,3.48344,1.27884,1.15542,1.3904,70.39,-0.252,0.0653,0.3174,1105.8006,0.160828,-460.139231,-460.131548,-460.130604,-460.171695,29.593,-1796.0135891881,-1808.078704731,-1818.747612749,-1666.6180958431 -gdb_40971,C1COCC2(N1)COC2,3.31722,1.29147,1.15366,2.6008,74.52,-0.2196,0.0653,0.2849,1126.8479,0.173372,-440.250002,-440.242137,-440.241193,-440.282597,30.56,-1853.2524501321,-1866.091911781,-1877.353815804,-1717.2015963331 -gdb_40972,C1COC2(CO1)COC2,3.3878,1.3146,1.17414,1.9278,71.04,-0.2402,0.0712,0.3114,1099.1455,0.160581,-460.1316,-460.123856,-460.122912,-460.16406,29.769,-1791.2250680091,-1803.251905503,-1813.920813521,-1661.827064628 -gdb_40973,C1C2(CO1)COCOC2,3.40028,1.28205,1.15306,2.0192,70.46,-0.2508,0.0742,0.325,1108.094,0.161247,-460.13438,-460.126655,-460.125711,-460.167277,29.253,-1792.9695430291,-1805.0083031941,-1815.6772112121,-1663.8457610811 -gdb_40974,C1CC2(CC=CC2)C=C1,3.6634,1.21801,1.20945,0.207,88.52,-0.2332,0.0241,0.2573,1148.9537,0.184944,-349.980768,-349.973016,-349.972072,-350.013123,31.213,-2106.2615688961,-2120.062374333,-2131.917274361,-1964.1947863141 -gdb_40975,C1CC2(CN=CO2)C=C1,3.98566,1.24599,1.23278,2.1942,77.42,-0.2425,0.0071,0.2496,1078.4131,0.150079,-401.978966,-401.971577,-401.970633,-402.011525,28.446,-1820.1933934851,-1831.5550714391,-1841.630983452,-1697.746934806 -gdb_40976,C1OC2(CC=CC2)C=C1,3.84629,1.25796,1.25657,1.4285,82.32,-0.2279,0.0172,0.2452,1090.9283,0.160378,-385.905978,-385.898365,-385.897421,-385.938518,29.905,-1922.9969379371,-1935.1072341281,-1945.776142146,-1794.16118262 -gdb_40977,C1OC2(CN=CO2)C=C1,4.18445,1.31608,1.30381,3.108,70.72,-0.2526,-0.0059,0.2467,1008.5932,0.125892,-437.907746,-437.900736,-437.899792,-437.939473,26.956,-1639.168969656,-1648.990740524,-1657.880660527,-1529.3153615891 -gdb_40978,C1OC=NC11CC=CC1,3.90882,1.25591,1.25186,1.3107,76.57,-0.2432,0.0211,0.2643,1063.6881,0.150242,-401.974715,-401.967406,-401.966462,-402.007299,28.256,-1817.525852726,-1828.9377314,-1839.013643413,-1695.095081772 -gdb_40979,C1CC2(CCC=C2)C=C1,3.6949,1.20354,1.18549,0.2456,89.92,-0.2299,0.019,0.2489,1164.472,0.185306,-349.98221,-349.974477,-349.973533,-350.014442,31.183,-2107.1664368741,-2120.9791649821,-2132.83406501,-1965.022470685 -gdb_40980,C1CC2(COC=N2)C=C1,3.95456,1.23576,1.22594,1.5736,77.65,-0.2426,0.0108,0.2533,1082.3794,0.150241,-401.975141,-401.967769,-401.966825,-402.00754,28.424,-1817.7931715601,-1829.165517167,-1839.24142918,-1695.246311441 -gdb_40981,C1CC2(OCC=C2)C=C1,3.89607,1.23223,1.22714,1.3747,83.56,-0.2285,0.0065,0.235,1112.3409,0.160789,-385.906498,-385.898878,-385.897934,-385.938921,29.854,-1923.323242617,-1935.4291462451,-1946.098054263,-1794.414068747 -gdb_40982,C1OC2(OCC=C2)C=C1,4.06745,1.30422,1.29196,1.3861,76.5,-0.249,0.0013,0.2503,1041.8919,0.136801,-421.836029,-421.82879,-421.827846,-421.867888,28.229,-1742.7700780471,-1753.3373296071,-1762.8202456151,-1626.621927201 -gdb_40983,C1CC23C1C1C2C=CC31,3.94054,1.57542,1.49931,0.3583,84.85,-0.2184,0.0047,0.2231,951.3037,0.16118,-348.633409,-348.627067,-348.626122,-348.663551,28.038,-1888.633290079,-1901.5417777181,-1912.210058227,-1758.548791852 -gdb_40984,C1CC23C1N1C2C=CC31,4.06889,1.59064,1.51075,1.8619,81.17,-0.2023,-0.0087,0.1935,930.4048,0.149195,-364.655544,-364.649209,-364.648264,-364.685697,27.635,-1753.91903045,-1765.942730399,-1776.018014903,-1630.2188087891 -gdb_40985,C1CC23C4C=CC2C4N13,4.0594,1.6001,1.5302,1.2182,81.33,-0.2116,-0.0027,0.2089,923.9596,0.149024,-364.673188,-364.666921,-364.665977,-364.703261,27.511,-1764.990799246,-1777.0571698071,-1787.13308182,-1641.2403768651 -gdb_40986,C1OC23C1C1C2C=CC31,4.05693,1.61464,1.53165,1.5663,77.1,-0.2256,-0.0026,0.223,903.3025,0.137112,-384.545881,-384.539733,-384.538789,-384.575921,26.667,-1697.3754494781,-1708.627940866,-1718.110856874,-1580.3418834331 -gdb_40987,C1OC23C1N1C2C=CC31,4.21275,1.62324,1.52853,0.201,74,-0.2245,-0.0181,0.2065,885.9117,0.124802,-400.569311,-400.563073,-400.562128,-400.599506,26.397,-1563.4738140041,-1573.780649329,-1582.669941823,-1452.9148858211 -gdb_40988,C1OC2C3C4C=CC3C124,4.17962,1.58574,1.507,1.7229,77.03,-0.2287,-0.0059,0.2228,907.2371,0.137146,-384.544424,-384.538307,-384.537363,-384.57446,26.459,-1696.461168865,-1707.733113032,-1717.21602904,-1579.425092784 -gdb_40989,C1CC23C1C1C2CCC31,3.6762,1.51263,1.44279,0.2538,87.33,-0.2252,0.0901,0.3153,1013.1981,0.185565,-349.858487,-349.851812,-349.850868,-349.889034,29.132,-2029.5291408671,-2044.0057734971,-2055.860673525,-1886.327822013 -gdb_40990,C1CC23C1C1C2CCN31,3.71956,1.55888,1.49399,1.538,83.91,-0.2265,0.0744,0.3009,977.7628,0.173474,-365.885656,-365.879035,-365.878091,-365.916158,28.63,-1897.973761544,-1911.5950994071,-1922.85700343,-1761.1215787521 -gdb_40991,C1CC23C1C1C2COC31,3.8633,1.5337,1.45694,1.5005,79.76,-0.2279,0.0815,0.3095,965.1401,0.16151,-385.780398,-385.773995,-385.773051,-385.810749,27.615,-1844.1943577171,-1857.0639397981,-1867.732847816,-1713.9849851991 -gdb_40992,C1CC23C1N1C2CCC31,3.7977,1.52338,1.45403,1.7865,83.71,-0.2003,0.0694,0.2697,992.2378,0.173542,-365.88173,-365.875054,-365.87411,-365.912289,28.784,-1895.51016121,-1909.096986078,-1920.358890101,-1758.693746431 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-gdb_41013,C1NC23C1OC1C2OC31,3.19324,1.99197,1.49346,1.3229,67.56,-0.2336,0.0444,0.278,865.1029,0.125861,-437.746853,-437.740798,-437.739854,-437.776981,25.708,-1538.207164119,-1548.628206082,-1557.518126085,-1427.350169161 -gdb_41014,C1OC23C1CC1C2CC31,2.99773,1.99959,1.47079,1.7861,78.85,-0.2383,0.0798,0.3181,925.1819,0.162022,-385.80066,-385.794308,-385.793363,-385.830986,27.392,-1856.908945075,-1869.8105301151,-1880.478810624,-1726.683884832 -gdb_41015,C1OC23C1CC1C2OC31,3.07984,1.97663,1.45414,3.348,71.02,-0.229,0.0572,0.2862,896.1764,0.137367,-421.70712,-421.700891,-421.699947,-421.737431,26.336,-1661.878520366,-1673.079556016,-1682.562472024,-1544.7589855881 -gdb_41016,C1OC23C1CN1C2CC31,3.12628,1.99006,1.48302,1.1915,75.46,-0.2358,0.0696,0.3054,902.9428,0.15014,-401.830699,-401.824415,-401.823471,-401.860993,26.762,-1727.154516582,-1739.209591981,-1749.285503994,-1603.2867500181 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-gdb_41953,C1CC2COCC(C2)O1,2.21915,1.97423,1.64102,1.6669,76.76,-0.2267,0.0732,0.2999,962.2352,0.187315,-424.239508,-424.232465,-424.23152,-424.270495,29.559,-1995.2715420301,-2009.51599633,-2021.370268849,-1851.834279792 -gdb_41954,C1CC2COCC(O1)O2,2.33676,2.01575,1.67952,1.3443,69.55,-0.2328,0.078,0.3108,915.2791,0.16331,-460.166607,-460.159777,-460.158833,-460.197495,28.127,-1813.1922755721,-1825.7926562921,-1836.4615643101,-1682.807828043 -gdb_41955,C1CN2CCOC(C2)O1,2.27724,2.04084,1.63035,1.7054,73.23,-0.201,0.074,0.2751,937.7332,0.175507,-440.2729,-440.265864,-440.26492,-440.304089,28.92,-1867.621151214,-1880.9808178241,-1892.242721847,-1730.688019761 -gdb_41956,C1OC2COCC(C2)O1,2.2949,2.04402,1.6922,1.9673,69.65,-0.2289,0.0744,0.3033,910.1356,0.163349,-460.162301,-460.155479,-460.154535,-460.193171,28.08,-1810.4902218181,-1823.0956226101,-1833.7645306281,-1680.0944791271 -gdb_41957,C1OCC2COCC1C2,2.24864,1.94814,1.64463,2.2977,77.16,-0.2264,0.0708,0.2973,963.6805,0.186915,-424.236852,-424.229752,-424.228808,-424.267936,29.481,-1993.6048781261,-2007.813564413,-2019.668464441,-1850.228484261 -gdb_41958,C1OCC2COCC1N2,2.31394,1.965,1.66111,2.0136,73.83,-0.2124,0.0656,0.278,938.9934,0.175601,-440.27574,-440.268754,-440.26781,-440.306746,28.876,-1869.4032767741,-1882.794318834,-1894.056222857,-1732.355311174 -gdb_41959,C1OCC2COCC1O2,2.36718,1.97691,1.67192,0.9637,70.26,-0.2219,0.0759,0.2978,919.7038,0.16269,-460.156946,-460.150008,-460.149064,-460.187973,28.236,-1807.1299111231,-1819.662520871,-1830.331428889,-1676.832687345 -gdb_41960,C1CC2CCCC1C=C2,2.07032,1.94759,1.65,0.0761,88.07,-0.2339,0.0251,0.2591,1015.4597,0.211375,-351.182428,-351.175007,-351.174063,-351.213934,31.403,-2232.4624139221,-2248.2480303261,-2261.288922364,-2076.4919144271 -gdb_41961,C1CC2COCC1C=C2,2.1712,1.98289,1.72227,1.2303,81.22,-0.2331,0.0223,0.2553,958.7472,0.187109,-387.100482,-387.093297,-387.092353,-387.131775,29.878,-2044.707328559,-2058.8633040901,-2070.718204118,-1901.718107747 -gdb_41962,C1CC2OCCC1C=C2,2.13466,2.0212,1.73223,1.4263,81.33,-0.2369,0.0078,0.2447,957.3568,0.18709,-387.102456,-387.095265,-387.09432,-387.133747,30.045,-2045.9460313251,-2060.098241802,-2071.952514321,-1902.955555495 -gdb_41963,C1CC2OCOC1C=C2,2.1932,2.11004,1.82376,1.9718,74.14,-0.2502,-0.0081,0.2421,900.0914,0.163242,-423.028834,-423.021929,-423.020985,-423.059978,28.422,-1863.4143308781,-1875.968275932,-1886.63718395,-1733.446549325 -gdb_41964,C1OC2CCCC1C=C2,2.1476,2.00933,1.72232,1.4442,81.6,-0.2364,0.0133,0.2497,959.44,0.186829,-387.104537,-387.097348,-387.096404,-387.135726,30.1,-2047.251877554,-2061.4053430491,-2073.260243077,-1904.1973958061 -gdb_41965,C1OC2CCOC1C=C2,2.21894,2.07069,1.79695,1.5504,74.72,-0.2453,-0.004,0.2413,905.268,0.162725,-423.021842,-423.014905,-423.01396,-423.052847,28.648,-1859.02678795,-1871.5606527161,-1882.228933225,-1728.971782646 -gdb_41966,C1OC2COCC1C=C2,2.25231,2.04053,1.79195,1.0303,74.66,-0.2384,0.0096,0.248,905.3639,0.162669,-423.021155,-423.014205,-423.013261,-423.052208,28.52,-1858.5956892671,-1871.121396416,-1881.790304434,-1728.570804395 -gdb_41967,C1OC2OCCC1C=C2,2.22619,2.08675,1.7966,2.5583,74.36,-0.2458,0.0008,0.2466,903.6267,0.163082,-423.029695,-423.022826,-423.021882,-423.060662,28.432,-1863.9546161271,-1876.531151505,-1887.200059523,-1733.875765481 -gdb_41968,C1CC2CCCC3C1C23,2.30332,1.94697,1.53271,0.104,86.64,-0.2513,0.0751,0.3264,1013.2785,0.211475,-351.174422,-351.167284,-351.16634,-351.205532,30.648,-2227.438576868,-2243.4017783191,-2256.442670357,-2071.2195838091 -gdb_41969,C1CC2CCOC3C1C23,2.3858,2.00929,1.59187,1.4587,79.48,-0.2205,0.0731,0.2936,957.4823,0.187051,-387.08984,-387.08278,-387.081836,-387.121183,29.305,-2038.029377781,-2052.2637919371,-2064.118691965,-1895.071532419 -gdb_41970,C1CC2COCC3C1C23,2.41043,2.02753,1.60927,1.314,80.13,-0.2361,0.0772,0.3133,951.1413,0.187391,-387.095351,-387.088474,-387.08753,-387.126304,29.002,-2041.48757988,-2055.8368281831,-2067.691728211,-1898.285006008 -gdb_41971,C1CC2COCC3C1N23,2.49228,2.05371,1.64317,0.4379,76.66,-0.2203,0.0817,0.302,922.7674,0.175496,-403.13426,-403.127463,-403.126519,-403.165212,28.228,-1917.2991562171,-1930.809424987,-1942.07132901,-1780.473328803 -gdb_41972,C1CC2OCCC3C1C23,2.38209,2.02321,1.57943,1.3203,79.58,-0.2386,0.0715,0.31,959.1567,0.187529,-387.093679,-387.086831,-387.085887,-387.12456,29.122,-2040.4383848321,-2054.805830896,-2066.660730924,-1897.190630312 -gdb_41973,C1CC2OCCN3C1C23,2.42114,2.08549,1.62747,1.5173,76.49,-0.2118,0.0789,0.2907,926.1286,0.175395,-403.127208,-403.120442,-403.119498,-403.158017,28.434,-1912.8739627491,-1926.4036842981,-1937.665588321,-1775.958401548 -gdb_41974,C1CC2OCOC3C1C23,2.47748,2.08808,1.64505,1.8015,72.22,-0.2301,0.0692,0.2992,903.4207,0.163348,-423.014328,-423.00765,-423.006705,-423.045257,27.639,-1854.311685324,-1867.008074921,-1877.67635543,-1724.208989336 -gdb_41975,C1CN2C3CCOC1C23,2.42572,2.08011,1.62305,0.8101,76.1,-0.2229,0.0746,0.2975,926.1626,0.175745,-403.130492,-403.123801,-403.122857,-403.161214,28.247,-1914.934702305,-1928.5114870291,-1939.773391052,-1777.964547821 -gdb_41976,C1CN2C3COCC1C23,2.45297,2.08684,1.64948,1.3319,76.68,-0.2231,0.0814,0.3044,919.1792,0.175494,-403.133193,-403.126432,-403.125488,-403.164064,28.177,-1916.629604114,-1930.1624632081,-1941.424367231,-1779.752948471 -gdb_41977,C1OC2C3CCCC1C23,2.39714,2.02664,1.59149,1.4451,79.94,-0.2275,0.0801,0.3075,956.5267,0.187375,-387.095083,-387.088238,-387.087294,-387.125946,29.029,-2041.319407468,-2055.688736059,-2067.543636087,-1898.0603577861 -gdb_41978,C1OC2C3CCOC1C23,2.4742,2.10842,1.64124,1.0863,72.89,-0.2293,0.0783,0.3077,903.5235,0.163386,-423.013025,-423.006447,-423.005503,-423.043699,27.534,-1853.4940410971,-1866.2531815941,-1876.922089612,-1723.231330314 -gdb_41979,C1OC2C3COCC1C23,2.51961,2.06872,1.64834,2.3755,73.37,-0.2223,0.0782,0.3005,903.7171,0.163008,-423.011798,-423.005087,-423.004143,-423.042713,27.552,-1852.7240875541,-1865.3997693541,-1876.068677372,-1722.61260644 -gdb_41980,C1OC2C3OCCC1C23,2.49665,2.07906,1.64013,2.2343,72.82,-0.2132,0.0753,0.2885,904.3236,0.163144,-423.00731,-423.000675,-422.999731,-423.038083,27.605,-1849.9078271621,-1862.6311996461,-1873.300107664,-1719.70723977 -gdb_41981,C1OC2C3OCOC1C23,2.58406,2.16644,1.6954,1.8234,65.59,-0.2218,0.0717,0.2935,851.5386,0.139226,-458.930238,-458.923895,-458.922951,-458.960802,26.015,-1665.2112206651,-1676.3400927801,-1685.8230087881,-1547.994421992 -gdb_41982,C1OC2CCCC3C1C23,2.39776,2.01372,1.57416,1.5309,80.02,-0.2366,0.0741,0.3107,961.457,0.187302,-387.099062,-387.092061,-387.091117,-387.13027,29.132,-2043.8162657791,-2058.087702966,-2069.942602994,-1900.7737067021 -gdb_41983,C1OC2CCCN3C1C23,2.445,2.07569,1.62537,0.2304,76.96,-0.2207,0.0841,0.3048,927.4512,0.175044,-403.132805,-403.12588,-403.124935,-403.163939,28.502,-1916.3861306221,-1929.81607824,-1941.077354754,-1779.6745098461 -gdb_41984,C1OC2CCOC3C1C23,2.49267,2.07331,1.63085,1.2487,73.02,-0.229,0.0724,0.3014,907.6421,0.162861,-423.01356,-423.006644,-423.0057,-423.044997,27.807,-1853.829758412,-1866.376800867,-1877.045708885,-1724.045836996 -gdb_41985,C1OC2COCC3C1C23,2.50094,2.09525,1.63724,2.3577,73.31,-0.2296,0.0735,0.3031,903.5728,0.163328,-423.016191,-423.009557,-423.008613,-423.046975,27.432,-1855.480734591,-1868.204734584,-1878.873642602,-1725.287049798 -gdb_41986,C1OC2OCCC3C1C23,2.48705,2.09703,1.62397,2.4429,72.62,-0.2492,0.071,0.3202,907.529,0.163668,-423.024271,-423.017633,-423.016689,-423.055127,27.443,-1860.5510073111,-1873.272497268,-1883.941405286,-1730.402503166 -gdb_41987,C1OC2OCCN3C1C23,2.52772,2.16362,1.67486,1.4846,69.51,-0.2236,0.0825,0.3061,874.8837,0.151505,-439.056073,-439.04954,-439.048595,-439.086825,26.74,-1731.9028771851,-1743.801075334,-1753.876359838,-1608.066486071 -gdb_41988,C1CC2=CCCCC2O1,3.22557,1.41841,1.048,1.296,84.66,-0.2331,0.0224,0.2555,1179.1985,0.185998,-387.119613,-387.11194,-387.110996,-387.151821,30.607,-2056.7122032381,-2070.5619543771,-2082.416854405,-1914.2971531611 -gdb_41989,C1CC2=CCCOC2O1,3.07985,1.58092,1.17788,2.6913,77.47,-0.2473,0.0064,0.2537,1069.7322,0.16203,-423.037453,-423.029959,-423.029015,-423.069837,29.069,-1868.8228309491,-1881.0071732021,-1891.6760812201,-1739.6331605561 -gdb_41990,C1CC2=CCOCC2O1,3.21218,1.49819,1.12093,2.2668,77.6,-0.2445,0.0088,0.2533,1098.762,0.161818,-423.027292,-423.019684,-423.01874,-423.060255,29.048,-1862.4467120001,-1874.559518227,-1885.228426245,-1733.620369318 -gdb_41991,C1CC2CCCC=C2C1,3.13407,1.36137,1.01497,0.1967,91.77,-0.222,0.029,0.251,1243.4766,0.209938,-351.199694,-351.191816,-351.190872,-351.231957,32.198,-2243.2969843161,-2258.7958291071,-2271.836721145,-2087.8015091341 -gdb_41992,C1CC2CCCN=C2O1,3.25106,1.47235,1.07808,3.5893,80.39,-0.2333,0.0323,0.2657,1137.7273,0.175239,-403.1879,-403.180555,-403.179611,-403.219589,29.428,-1950.9587389771,-1964.1251328151,-1975.387036838,-1814.5953856961 -gdb_41993,C1CC2COCC=C2C1,3.31126,1.37701,1.03438,1.5119,84.75,-0.2306,0.0216,0.2522,1185.7191,0.18593,-387.114896,-387.107252,-387.106308,-387.147007,30.634,-2053.752243285,-2067.6201921851,-2079.475092213,-1911.276324835 -gdb_41994,C1CC2NCCN=C2O1,3.31362,1.52002,1.10654,3.9253,77.26,-0.2273,0.0299,0.2571,1098.3219,0.163934,-419.22378,-419.216601,-419.215656,-419.255298,28.666,-1824.869590553,-1837.2509706321,-1847.919251141,-1694.7763072 -gdb_41995,C1CC2OCCC=C2C1,3.22487,1.43496,1.06329,1.1165,84.84,-0.2316,0.0215,0.2531,1171.0302,0.1859,-387.116938,-387.109291,-387.108346,-387.149094,30.675,-2055.0336166631,-2068.899683036,-2080.753955555,-1912.585936118 -gdb_41996,C1CC2OCCN=C2N1,3.31086,1.52843,1.11188,1.9059,78.08,-0.2128,0.0371,0.2499,1095.3366,0.163437,-419.227479,-419.220063,-419.219118,-419.259241,29.32,-1827.1907463441,-1839.42340679,-1850.091687299,-1697.250575187 -gdb_41997,C1CC2OCCN=C2O1,3.33877,1.55253,1.12578,2.6344,73.5,-0.2309,0.0231,0.254,1069.5749,0.151121,-439.101908,-439.09482,-439.093876,-439.133409,27.905,-1760.6647522001,-1772.2146828541,-1782.290594867,-1637.298365327 -gdb_41998,C1CN2CCCN=C2O1,3.33636,1.54813,1.11849,4.3076,77.42,-0.211,0.0653,0.2763,1092.1237,0.163631,-419.237187,-419.229725,-419.228781,-419.269261,28.589,-1833.282603716,-1845.486398748,-1856.155306766,-1703.538215367 -gdb_41999,C1OC2CCCN=C2O1,3.2645,1.56017,1.13603,2.4714,72.42,-0.245,0.0202,0.2652,1064.7581,0.150981,-439.105619,-439.098329,-439.097385,-439.137827,27.939,-1762.9934380991,-1774.416611935,-1784.492523948,-1640.0707000891 -gdb_42000,C1OCC2=CCCCC12,3.26652,1.37191,1.02802,1.7235,84.37,-0.2317,0.0195,0.2512,1188.6423,0.186143,-387.116512,-387.108875,-387.107931,-387.148583,30.505,-2054.7662978291,-2068.6386392921,-2080.49353932,-1912.265279019 -gdb_42001,C1OCC2=CCCOC12,3.36647,1.44683,1.07691,2.0582,77.51,-0.2416,0.0112,0.2527,1117.506,0.162037,-423.031346,-423.023943,-423.022999,-423.063281,29.006,-1864.9906334861,-1877.232079058,-1887.900987076,-1735.519211552 -gdb_42002,C1OCC2=CCOCC12,3.46086,1.38649,1.0475,1.0171,77.42,-0.2405,0.0114,0.2519,1131.5435,0.162086,-423.030497,-423.023089,-423.022145,-423.062432,28.947,-1864.4578783451,-1876.6961863721,-1887.3650943901,-1734.986456411 -gdb_42003,C1CC2CCCCC2=C1,3.09382,1.37635,1.02952,0.4046,91.24,-0.2194,0.0326,0.252,1232.4713,0.209772,-351.192841,-351.184817,-351.183873,-351.225394,32.333,-2238.996665139,-2254.4038936161,-2267.444785654,-2083.6831675671 -gdb_42004,C1CC2CCCOC2=N1,3.13987,1.51028,1.10359,3.851,79.67,-0.2334,0.0351,0.2685,1124.111,0.17505,-403.181334,-403.173726,-403.172782,-403.214132,29.513,-1946.8385148831,-1959.8398738541,-1971.101777877,-1811.1710690831 -gdb_42005,C1CC2CCOCC2=C1,3.25779,1.39677,1.05197,1.1224,84.23,-0.2265,0.0254,0.2519,1174.9404,0.185893,-387.108254,-387.10047,-387.099526,-387.140786,30.649,-2049.584328507,-2063.364426147,-2075.219326175,-1907.3725913461 -gdb_42006,C1CC2COCCC2=C1,3.1182,1.44056,1.07559,1.254,84.28,-0.2248,0.0259,0.2506,1161.9476,0.185932,-387.108463,-387.100666,-387.099722,-387.141426,30.551,-2049.715477888,-2063.487417911,-2075.342317939,-1907.7741971061 -gdb_42007,C1CC2COCOC2=N1,3.28731,1.54852,1.13522,3.5522,72.42,-0.2442,0.0265,0.2707,1063.3724,0.15133,-439.102396,-439.095178,-439.094234,-439.134538,27.734,-1760.9709765921,-1772.439331076,-1782.515243089,-1638.006822988 -gdb_42008,C1CC2NCCOC2=N1,3.17362,1.57131,1.13801,3.0732,76.09,-0.2236,0.031,0.2547,1080.0866,0.1635,-419.217163,-419.209713,-419.208769,-419.249484,29.016,-1820.7173635001,-1832.9286886401,-1843.597596658,-1691.127969874 -gdb_42009,C1CC2OCCCC2=C1,2.96965,1.52522,1.14272,1.3255,84.25,-0.2257,0.0227,0.2484,1127.2252,0.185854,-387.112662,-387.104869,-387.103924,-387.145392,30.729,-2052.3503881791,-2066.124838238,-2077.979110757,-1910.2628978 -gdb_42010,C1CC2OCCNC2=N1,3.15027,1.58304,1.14924,2.1046,77.25,-0.2153,0.0335,0.2487,1074.4347,0.163305,-419.225022,-419.217549,-419.216605,-419.257058,29.366,-1825.6489567311,-1837.845849164,-1848.514757182,-1695.88072304 -gdb_42011,C1CC2OCCOC2=N1,3.19557,1.60644,1.15605,2.5445,73,-0.2444,0.0213,0.2656,1052.9801,0.150706,-439.097137,-439.089858,-439.088914,-439.129212,28.097,-1757.670906761,-1769.100983196,-1779.176895209,-1634.664710054 -gdb_42012,C1CC2OCOCC2=C1,3.19419,1.52434,1.13319,2.1169,77,-0.2372,0.0072,0.2444,1085.2776,0.162078,-423.034769,-423.027315,-423.026371,-423.067088,28.962,-1867.138596793,-1879.348039406,-1890.016947424,-1737.908138315 -gdb_42013,C1CN2CCCOC2=N1,3.3428,1.55705,1.11989,4.2995,77.56,-0.2048,0.0475,0.2523,1089.4692,0.163574,-419.233253,-419.225906,-419.224961,-419.265104,28.539,-1830.81398331,-1843.0899418771,-1853.758222386,-1700.929660454 -gdb_42014,C1CN2CCOCC2=N1,3.38586,1.50201,1.09881,2.872,77.3,-0.2121,0.0249,0.237,1099.5987,0.163374,-419.22315,-419.215814,-419.21487,-419.254934,28.596,-1824.474259883,-1836.7571210491,-1847.426029067,-1694.547893924 -gdb_42015,C1OC2CCCCC2=C1,3.03462,1.47144,1.11148,1.7558,84.29,-0.2207,0.0221,0.2429,1145.1935,0.185551,-387.113312,-387.105415,-387.104471,-387.146433,30.761,-2052.7582690291,-2066.4674581521,-2078.32235818,-1910.9161346691 -gdb_42016,C1OC2CCOCC2=C1,3.20524,1.4924,1.12988,1.3671,77.28,-0.2273,0.0108,0.2381,1089.5346,0.161649,-423.028374,-423.020787,-423.019842,-423.06104,29.112,-1863.125676738,-1875.251660654,-1885.919941163,-1734.112963883 -gdb_42017,C1OC2COCCC2=C1,3.16138,1.51662,1.14988,2.0307,77.48,-0.2251,0.0174,0.2424,1083.4455,0.161692,-423.02809,-423.020507,-423.019563,-423.060907,29.04,-1862.9474641821,-1875.075958134,-1885.744866152,-1734.029505186 -gdb_42018,C1OC2OCCCC2=C1,3.02195,1.60356,1.22285,2.8943,77.1,-0.2423,0.0114,0.2537,1050.8932,0.161918,-423.038151,-423.030594,-423.02965,-423.070791,29.059,-1869.2608322311,-1881.405641417,-1892.074549435,-1740.231804142 -gdb_42019,C1CC2CCCCC2C1,2.93621,1.32942,0.98641,0.0719,91.93,-0.2807,0.0881,0.3687,1293.3584,0.234023,-352.402407,-352.394267,-352.393323,-352.435011,33.443,-2370.158596319,-2387.2701392401,-2401.497023288,-2201.506139934 -gdb_42020,C1CC2CCCCC2O1,3.02028,1.38382,1.01933,1.5367,85.06,-0.2387,0.0873,0.3259,1226.6885,0.210101,-388.323488,-388.31562,-388.314676,-388.355849,31.851,-2184.3029806991,-2199.8074730711,-2212.848365109,-2028.6129777271 -gdb_42021,C1CC2CCCOC2C1,3.01489,1.40053,1.02829,1.2178,85.04,-0.2387,0.0891,0.3278,1222.0307,0.210117,-388.320778,-388.312928,-388.311984,-388.353108,31.895,-2182.6024313091,-2198.1182188431,-2211.159110881,-2026.8929755581 -gdb_42022,C1CC2CCCOC2O1,3.11398,1.4607,1.06575,2.8173,78.1,-0.2355,0.0877,0.3231,1156.0255,0.186195,-424.242148,-424.234583,-424.233639,-424.274242,30.23,-1996.9281657901,-2010.8450603921,-2022.69996042,-1854.1855560151 -gdb_42023,C1CC2CCOCC2C1,3.08486,1.34583,1.00624,1.3458,85,-0.2436,0.0874,0.331,1234.2978,0.210246,-388.317979,-388.310125,-388.309181,-388.350346,31.794,-2180.846033618,-2196.3593111161,-2209.400203154,-2025.1597957001 -gdb_42024,C1CC2CCOCC2O1,3.17588,1.40236,1.04102,2.1798,78.15,-0.2462,0.0893,0.3356,1168.3679,0.186293,-424.236618,-424.229036,-424.228092,-424.268714,30.223,-1993.4580410201,-2007.3642679691,-2019.219167997,-1850.716686263 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-gdb_42033,C1OCC2CCCCC12,3.05157,1.34199,0.99971,1.9365,84.72,-0.2372,0.0845,0.3217,1236.4158,0.210257,-388.319739,-388.311897,-388.310953,-388.351936,31.755,-2181.9504494581,-2197.471257064,-2210.512149102,-2026.1575350101 -gdb_42034,C1OCC2COCCC12,3.21588,1.35671,1.0193,1.1028,77.9,-0.243,0.0879,0.3309,1178.3665,0.186425,-424.234057,-424.226487,-424.225543,-424.266067,30.129,-1991.8509904711,-2005.7647475281,-2017.619647556,-1849.0556699401 -gdb_42035,C1OCC2OCCCC12,3.13745,1.41315,1.04187,2.3503,77.91,-0.2439,0.0836,0.3275,1166.8851,0.186283,-424.235284,-424.227703,-424.226759,-424.267306,30.235,-1992.620944014,-2006.5277984721,-2018.3826985,-1849.833153591 -gdb_42036,C1OCC2OCCOC12,3.21721,1.48535,1.08329,1.7808,71.09,-0.2411,0.0741,0.3152,1100.6354,0.162325,-460.147889,-460.140594,-460.13965,-460.179689,28.687,-1801.4465621101,-1813.755151145,-1824.424059163,-1671.634402789 -gdb_42037,C1OCC2OCOCC12,3.31884,1.42872,1.06364,1.4073,70.64,-0.2516,0.0848,0.3364,1109.3949,0.162743,-460.154828,-460.147588,-460.146644,-460.186591,28.423,-1805.8008470611,-1818.143949091,-1828.812857109,-1675.9654699071 -gdb_42038,C1CC2CCCCCC12,2.63409,1.38753,1.01153,0.1495,91.8,-0.2753,0.0798,0.355,1281.985,0.232866,-352.370243,-352.361826,-352.360882,-352.403296,34.2,-2349.9753968431,-2366.9131197711,-2381.140003819,-2181.6046919991 -gdb_42039,C1CC2CCOCCC12,2.77781,1.40672,1.03903,1.2304,85.05,-0.2417,0.0787,0.3204,1218.4747,0.208907,-388.287764,-388.279619,-388.278675,-388.320526,32.643,-2161.885849183,-2177.2165215621,-2190.2574136,-2006.44747732 -gdb_42040,C1CC2COCCCC12,2.74226,1.43135,1.04082,1.209,84.99,-0.2406,0.0798,0.3203,1217.587,0.209044,-388.288408,-388.280236,-388.279292,-388.321679,32.559,-2162.2899649791,-2177.6036946151,-2190.644586653,-2007.1709951971 -gdb_42041,C1CC2COCOCC12,2.86846,1.47914,1.07788,1.9313,77.62,-0.2503,0.0778,0.3281,1150.5258,0.185618,-424.213552,-424.205738,-424.204794,-424.24697,30.648,-1978.9839184261,-1992.744563287,-2004.599463315,-1837.072130567 -gdb_42042,C1CC2OCCCCC12,2.74558,1.472,1.07117,1.1095,85.38,-0.2364,0.0799,0.3163,1201.0489,0.208878,-388.294178,-388.286107,-388.285163,-388.326631,32.665,-2165.910691909,-2181.287799954,-2194.328691992,-2010.278419765 -gdb_42043,C1CC2OCCCOC12,2.78161,1.57851,1.12612,1.569,79.06,-0.2336,0.0733,0.307,1128.7951,0.184679,-424.212556,-424.204731,-424.203787,-424.244963,31.144,-1978.3589194621,-1992.112661724,-2003.967561752,-1835.812720004 -gdb_42044,C1CC2OCCOCC12,2.84851,1.52167,1.10529,0.5776,78.52,-0.2372,0.08,0.3172,1136.8394,0.184974,-424.211088,-424.20326,-424.202316,-424.243499,31.074,-1977.4377362501,-1991.189595985,-2003.044496013,-1834.894046828 -gdb_42045,C1CC2OCOCCC12,2.9031,1.48964,1.09618,1.992,78.04,-0.2468,0.0762,0.323,1141.9185,0.18524,-424.218136,-424.210343,-424.209399,-424.250574,30.909,-1981.8604196821,-1995.634242232,-2007.48914226,-1839.333673003 -gdb_42046,C1OC2CCCCCC12,2.71223,1.41518,1.02705,1.9032,84.48,-0.2378,0.0734,0.3112,1226.5621,0.209281,-388.294945,-388.28683,-388.285885,-388.327667,32.415,-2166.391991312,-2181.7414889611,-2194.78175349,-2010.9285190891 -gdb_42047,C1OC2CCCCOC12,2.82244,1.49867,1.08194,2.1419,78.03,-0.2441,0.0695,0.3136,1150.8587,0.185113,-424.216164,-424.208336,-424.207392,-424.24854,30.934,-1980.6229719341,-1994.374831669,-2006.229731697,-1838.057319697 -gdb_42048,C1OC2CCCOCC12,2.82924,1.46196,1.06344,0.765,77.76,-0.2408,0.0771,0.3179,1159.091,0.185352,-424.212212,-424.204367,-424.203423,-424.244715,30.827,-1978.1430563661,-1991.884248448,-2003.739148476,-1835.657097772 -gdb_42049,C1OC2CCOCCC12,2.86473,1.43152,1.05136,1.6572,77.76,-0.2413,0.0727,0.314,1166.0973,0.185126,-424.21152,-424.203596,-424.202652,-424.244329,30.925,-1977.7088201381,-1991.400439009,-2003.255339037,-1835.4148792981 -gdb_42050,C1OC2CCOCOC12,2.98838,1.51803,1.10888,1.8761,70.83,-0.2503,0.0654,0.3157,1091.4134,0.161423,-460.139242,-460.131715,-460.130771,-460.171485,29.178,-1796.0204917871,-1808.1834987341,-1818.852406752,-1666.486318953 -gdb_42051,C1OC2COCCCC12,2.82353,1.46394,1.06356,2.3139,77.55,-0.2359,0.071,0.3069,1159.816,0.185325,-424.211028,-424.203154,-424.202209,-424.243661,30.848,-1977.4000857101,-1991.123080031,-2002.97735255,-1834.995703286 -gdb_42052,C1OC2COCCOC12,2.93995,1.54934,1.12052,1.7789,71.09,-0.2412,0.0638,0.305,1086.0374,0.161291,-460.130874,-460.12334,-460.122396,-460.163002,29.301,-1790.7694964751,-1802.928110859,-1813.597018877,-1661.1631601061 -gdb_42053,C1OC2COCOCC12,2.95152,1.51396,1.10224,1.4401,70.34,-0.2449,0.0695,0.3143,1093.4158,0.161947,-460.134949,-460.127471,-460.126527,-460.167228,28.932,-1793.3265956501,-1805.5203505381,-1816.1892585561,-1663.8150131401 -gdb_42054,C1CC=CC#CC=CC1,2.38367,1.72443,1.13715,1.5225,91.14,-0.2093,-0.0394,0.1699,1097.8565,0.16175,-348.728084,-348.720215,-348.71927,-348.759953,31.45,-1948.0427046541,-1959.9929860501,-1970.661266559,-1819.0419144701 -gdb_42055,C1C=CC#CC=CCO1,2.43315,1.83582,1.17989,0.1383,83.34,-0.2211,-0.0568,0.1643,1031.4202,0.137675,-384.634897,-384.627244,-384.6263,-384.666619,29.995,-1753.2337906221,-1763.5418809651,-1773.024796973,-1637.255694715 -gdb_42056,C1CC=CC#CCC=C1,2.64499,1.55792,1.04299,0.875,89.69,-0.2167,-0.0161,0.2006,1151.6075,0.161247,-348.724871,-348.716763,-348.715819,-348.757306,31.769,-1946.0265182371,-1957.8268249821,-1968.495733,-1817.3808981471 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-gdb_51977,C#CCC(=O)COC=O,5.3223,0.71312,0.64589,5.4395,69.56,-0.2689,-0.0425,0.2264,1627.5156,0.108106,-457.755233,-457.745625,-457.744681,-457.791191,32.683,-1555.736628034,-1563.039577776,-1571.336501774,-1455.2755746791 -gdb_51978,C(C#N)C(=O)COC=O,5.40224,0.70798,0.64371,5.8987,64.69,-0.2904,-0.0619,0.2285,1601.8537,0.097741,-473.859659,-473.8504,-473.849456,-473.895504,30.664,-1472.6607115241,-1479.2934816541,-1486.997409647,-1378.506123619 -gdb_51979,C(CC(=N)NC=O)C=O,4.57244,0.65471,0.59895,2.3491,72.98,-0.2576,-0.0373,0.2203,1763.6957,0.134568,-455.184045,-455.17436,-455.173416,-455.220677,32.715,-1663.6022875891,-1672.633397117,-1682.116313125,-1549.8330233621 -gdb_51980,C(C(=N)NC=O)NC=O,2.90348,1.09231,0.84276,4.2227,68.52,-0.25,-0.0232,0.2267,1308.5259,0.125398,-471.263973,-471.255094,-471.25415,-471.298259,31.171,-1565.153655597,-1573.801357126,-1582.691277129,-1456.289629223 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-gdb_51985,C(C(=O)NC=N)NC=O,2.25943,1.21028,0.83262,3.6067,70.47,-0.2523,-0.0218,0.2306,1328.8978,0.124934,-471.265476,-471.256333,-471.255389,-471.300277,31.695,-1566.096801624,-1574.578840777,-1583.46876078,-1457.555942385 -gdb_51986,N=CNC(=O)COC=N,6.75903,0.66345,0.61566,3.6354,73.48,-0.2598,-0.0336,0.2262,1723.9907,0.123624,-471.22659,-471.21718,-471.216235,-471.26242,32.076,-1541.69548665,-1550.0099809,-1558.899273394,-1433.800334172 -gdb_51987,C(C(=O)NC=N)OC=O,5.1735,0.75008,0.66803,7.8268,67.41,-0.26,-0.0354,0.2246,1576.241,0.110999,-491.116923,-491.107595,-491.106651,-491.152726,31.271,-1485.149395642,-1492.626792886,-1500.923716884,-1383.974864554 -gdb_51988,C(C=O)NC(=O)NC=N,6.9485,0.62249,0.58873,5.546,71.98,-0.2514,-0.0317,0.2197,1789.2611,0.122562,-471.237407,-471.227516,-471.226571,-471.274106,33.138,-1548.483251503,-1556.495913924,-1565.385206418,-1441.133404346 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-gdb_51993,N=COC(=O)NCC=O,6.39744,0.61687,0.58865,0.9748,67.58,-0.2637,-0.0423,0.2214,1786.8047,0.11037,-491.126226,-491.116689,-491.115745,-491.162655,31.573,-1490.987111869,-1498.333359732,-1506.63028373,-1390.205401415 -gdb_51994,N=COCC(=N)NC=O,3.08491,0.90706,0.77186,2.2656,69.59,-0.2596,-0.0328,0.2268,1444.3536,0.124025,-471.226271,-471.217046,-471.216102,-471.262072,31.535,-1541.495311279,-1549.925894694,-1558.815814697,-1433.58196104 -gdb_51995,N=COCC(=O)CC=O,4.32796,0.6869,0.66901,2.4114,70.03,-0.2583,-0.0535,0.2048,1656.0105,0.120445,-475.031975,-475.022229,-475.021285,-475.068897,32.437,-1580.447932454,-1588.552211189,-1597.442131192,-1473.59820997 -gdb_51996,N=COCC(=O)NC=O,5.2249,0.74301,0.6643,6.0986,67.32,-0.2582,-0.0469,0.2113,1586.3864,0.110635,-491.112639,-491.103266,-491.102322,-491.14861,31.305,-1482.4611470861,-1489.910306425,-1498.207230423,-1381.3920375101 -gdb_51997,N=COCC(=O)OC=N,6.7342,0.6795,0.63426,2.9741,67.94,-0.272,-0.0388,0.2333,1670.2205,0.110384,-491.097653,-491.088278,-491.087334,-491.133573,31.145,-1473.057297212,-1480.505201533,-1488.802125531,-1371.956184677 -gdb_51998,C(C=O)C(=O)CNC=O,4.44317,0.64557,0.59282,2.3041,69.22,-0.2599,-0.0549,0.2049,1776.2005,0.120978,-475.070651,-475.060876,-475.059932,-475.108174,32.406,-1604.7174705381,-1612.803551512,-1621.693471515,-1498.244880963 -gdb_51999,C(C=O)C(=O)COC=O,4.48583,0.68313,0.66225,3.8242,65.23,-0.2698,-0.0587,0.2112,1633.8448,0.108214,-494.934918,-494.925371,-494.924426,-494.971573,31.435,-1531.8147299361,-1539.155330218,-1547.451626707,-1431.535026682 -gdb_52000,C(CC(=O)CC=O)C=O,4.82129,0.5713,0.5391,1.2903,72.72,-0.2578,-0.0475,0.2103,1946.4477,0.13098,-458.997034,-458.986849,-458.985905,-459.035281,33.467,-1707.1263118291,-1715.844294366,-1725.327210374,-1594.730664803 -gdb_52001,C(CC(=O)NC=O)C=O,7.10463,0.58161,0.54868,4.713,70.03,-0.2596,-0.0413,0.2183,1877.401,0.12126,-475.078801,-475.069023,-475.068079,-475.115767,32.242,-1609.8316688881,-1617.915867335,-1626.805787338,-1503.0095568001 -gdb_52002,C(C=O)C(=O)NCC=O,3.73263,0.65763,0.61492,2.8116,69.25,-0.2581,-0.0422,0.2159,1752.0949,0.120731,-475.065321,-475.055418,-475.054474,-475.102779,32.77,-1601.372847568,-1609.37860739,-1618.268527393,-1494.859469908 -gdb_52003,C(C=O)NC(=O)NC=O,6.93038,0.62211,0.58963,5.3869,67.17,-0.2611,-0.0391,0.222,1758.1772,0.110156,-491.138041,-491.12833,-491.127386,-491.174761,32.077,-1498.401130704,-1505.638192001,-1513.935115999,-1397.802025369 -gdb_52004,C(C=O)C(=O)OCC=O,4.08976,0.65891,0.62574,2.205,64.84,-0.2682,-0.0455,0.2227,1716.7798,0.107787,-494.9404,-494.930614,-494.92967,-494.979333,31.542,-1535.2547342741,-1542.445359905,-1550.742283903,-1436.4044965221 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-gdb_52009,N=COCC(C#C)C#C,3.11248,0.96052,0.76647,3.0668,78.74,-0.2601,0.0169,0.277,1430.3896,0.120739,-400.664862,-400.65506,-400.654115,-400.700398,34.594,-1623.4329264631,-1631.503319712,-1640.392612206,-1516.225523849 -gdb_52010,N=COCC(C#C)C#N,3.21352,0.95835,0.7703,4.0909,73.98,-0.2759,-0.0028,0.2731,1406.4961,0.110323,-416.770048,-416.760574,-416.75963,-416.8055,32.566,-1540.833916793,-1548.220952741,-1556.517876739,-1439.95117739 -gdb_52011,C#CC(CCC=O)C#C,2.68977,0.8088,0.64825,2.2763,81.66,-0.2533,-0.0261,0.2272,1651.4452,0.131315,-384.625335,-384.615172,-384.614228,-384.661596,35.663,-1747.2335495641,-1755.9665923171,-1765.449508325,-1634.103717008 -gdb_52012,O=CCCC(C#C)C#N,2.74547,0.80884,0.65105,2.9928,76.43,-0.2637,-0.0374,0.2263,1623.9297,0.121022,-400.730987,-400.721166,-400.720222,-400.767139,33.589,-1664.9269590881,-1672.9854296661,-1681.875349669,-1558.106102018 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-gdb_52537,CC#CC(=N)NC(=O)N,3.97261,0.74478,0.63005,6.1323,79.18,-0.2477,-0.0235,0.2242,1718.2703,0.123246,-434.090692,-434.080537,-434.079593,-434.128381,34.738,-1593.094121331,-1600.941748885,-1609.831668888,-1486.6215317561 -gdb_52538,CC#CC(=N)OC(C)=O,3.79814,0.77271,0.64725,3.9259,78.81,-0.2626,-0.0387,0.2239,1699.0141,0.120382,-437.901936,-437.891535,-437.890591,-437.940409,34.12,-1635.523142366,-1643.217030215,-1652.106950218,-1529.902710013 -gdb_52539,CC#CC(=N)OC(N)=O,4.02967,0.77142,0.65015,4.8324,74.89,-0.2585,-0.0274,0.231,1661.0377,0.109977,-453.968181,-453.957956,-453.957012,-454.006727,33.86,-1528.4883047271,-1535.403453907,-1543.7003779051,-1429.2910544981 -gdb_52540,CC#CC(=O)CC(=O)C,2.88466,0.84761,0.70905,2.2044,81.94,-0.2482,-0.0644,0.1838,1618.3185,0.131374,-421.84068,-421.829983,-421.829039,-421.8807,35.181,-1745.6886224061,-1754.0859478441,-1763.5688638521,-1634.661572509 -gdb_52541,CC#CC(=O)CC(=O)N,3.93736,0.71783,0.62441,3.8076,79.05,-0.2447,-0.066,0.1787,1740.9032,0.121542,-437.916583,-437.906407,-437.905463,-437.95535,34.223,-1644.7142666891,-1652.549344063,-1661.439264066,-1539.2783219821 -gdb_52542,CC#CC(=O)NC(=N)C,4.04956,0.73919,0.62993,1.9948,85.59,-0.2534,-0.0398,0.2137,1754.796,0.134111,-418.028682,-418.018395,-418.017451,-418.066123,34.776,-1702.786459585,-1711.440436204,-1720.923352212,-1589.7808738111 -gdb_52543,CC#CC(=O)NC(=O)C,3.88802,0.73398,0.62222,6.6964,79.24,-0.2481,-0.047,0.2011,1757.462,0.120781,-437.920396,-437.909827,-437.908883,-437.959405,34.415,-1647.106958506,-1654.695424843,-1663.5853448461,-1541.8228709771 -gdb_52544,CC#CC(=O)NC(=N)N,4.22147,0.74304,0.63501,1.795,81.86,-0.2303,-0.0399,0.1904,1714.9711,0.123461,-434.091662,-434.081734,-434.08079,-434.128412,34.372,-1593.702805061,-1601.692877158,-1610.582797161,-1486.6409845351 -gdb_52545,CC#CC(=O)NC(=O)N,4.10063,0.7309,0.6274,6.8381,75.36,-0.2527,-0.0391,0.2136,1718.2887,0.110663,-453.983384,-453.973262,-453.972317,-454.021682,33.836,-1538.0283240541,-1545.008106661,-1553.30440315,-1438.6754515931 -gdb_52546,CC#CC(=O)OC(C)=N,4.36101,0.7295,0.6883,2.6845,79.01,-0.2712,-0.0429,0.2283,1679.3766,0.120584,-437.896273,-437.885953,-437.885008,-437.934229,33.996,-1631.9695588991,-1639.714274977,-1648.6035674711,-1526.0247043931 -gdb_52547,CC#CC(=N)OC(C)C,3.38246,0.72715,0.65545,2.0694,89,-0.2484,-0.0112,0.2371,1815.8666,0.167374,-403.137769,-403.126727,-403.125783,-403.176176,38.115,-1919.501085298,-1930.3475783631,-1941.609482386,-1787.353337479 -gdb_52548,CC#CC(=O)CC(C)C,3.64315,0.65863,0.60531,3.3067,90.83,-0.2524,-0.0444,0.2081,1948.9906,0.178418,-387.09735,-387.085963,-387.085018,-387.136475,38.986,-2042.7419703711,-2054.261153084,-2066.115425603,-1904.6674000471 -gdb_52549,CC#CC(=O)CC(C)O,4.10342,0.66761,0.59179,4.6237,84.3,-0.2531,-0.0579,0.1952,1896.5918,0.155467,-423.027185,-423.016353,-423.015408,-423.066016,37.083,-1862.379568537,-1872.469285748,-1883.137566257,-1737.235448667 -gdb_52550,CC#CC(=O)CN(C)C,2.03812,0.98989,0.7735,3.3658,86.77,-0.2184,-0.047,0.1714,1590.9693,0.167018,-403.122838,-403.111641,-403.110697,-403.161668,37.731,-1910.1317484191,-1920.8809775891,-1932.142881612,-1778.2494369071 -gdb_52551,CC#CC(=O)NC(C)C,3.55758,0.68609,0.632,3.8612,88.51,-0.244,-0.0123,0.2317,1876.9528,0.167774,-403.167917,-403.156578,-403.155634,-403.207261,38.538,-1938.41922663,-1949.0793495221,-1960.341253545,-1806.8594547441 -gdb_52552,CC#CC(=O)OC(C)C,3.66516,0.71475,0.65459,2.2224,84.48,-0.2611,-0.0274,0.2337,1806.5177,0.155401,-423.046618,-423.035675,-423.034731,-423.085258,37.05,-1874.5739509341,-1884.5940146461,-1895.2629226641,-1749.3099768451 -gdb_52553,CC#CC(=N)OC1CC1,4.43652,0.72216,0.65124,1.8728,85.52,-0.2508,-0.0138,0.237,1753.3063,0.145303,-401.908602,-401.898726,-401.897782,-401.946018,34.241,-1776.039350209,-1785.8404132801,-1795.916325293,-1656.640702743 -gdb_52554,CC#CC(=O)CC1CC1,2.17954,1.00181,0.73137,3.5127,85.89,-0.2468,-0.0454,0.2013,1582.4891,0.156791,-385.869971,-385.859703,-385.858759,-385.908365,35.042,-1900.4022213741,-1910.8464811701,-1921.515389188,-1775.239903743 -gdb_52555,CC#CC(=O)CC1CN1,2.08759,1.08213,0.75507,3.4241,82.46,-0.2457,-0.0517,0.194,1515.5246,0.145671,-401.909555,-401.899502,-401.898558,-401.947313,34.013,-1776.6373662861,-1786.327360264,-1796.403272277,-1657.453326898 -gdb_52556,CC#CC(=O)CC1CO1,4.44134,0.66032,0.60959,4.3536,80.37,-0.2584,-0.0502,0.2082,1831.4533,0.132413,-421.792766,-421.782704,-421.781759,-421.830769,33.497,-1715.62215618,-1724.4179498331,-1733.9002383321,-1603.32942063 -gdb_52557,CC#CC(=O)CN1CC1,2.27939,0.98456,0.74914,2.9568,83.3,-0.2414,-0.0472,0.1942,1556.5368,0.144654,-401.901328,-401.891145,-401.890201,-401.941545,34.074,-1771.474849743,-1781.083267551,-1791.159179564,-1653.8338549861 -gdb_52558,CC#CC(=O)NC1CC1,4.6907,0.68978,0.62764,3.8522,84.96,-0.2443,-0.0148,0.2295,1806.1795,0.145758,-401.938866,-401.928682,-401.927738,-401.977688,34.65,-1795.0302825851,-1804.638072884,-1814.713984897,-1676.5139127731 -gdb_52559,CC#CC(=O)OC1CC1,4.48479,0.70946,0.64587,2.3413,81.66,-0.2637,-0.0306,0.2331,1759.6154,0.133169,-421.814224,-421.804377,-421.803433,-421.854162,33.256,-1729.0872443021,-1738.01795239,-1747.500868398,-1618.008738667 -gdb_52560,CC#CC(=N)OCC#C,3.45319,0.69754,0.58456,1.5503,84.87,-0.2565,-0.0184,0.238,1845.8322,0.120427,-400.682106,-400.671818,-400.670874,-400.720224,34.728,-1634.253691659,-1642.019115534,-1650.9090355371,-1528.666517283 -gdb_52561,CC#CC(=N)OCC#N,3.46,0.698,0.58509,2.3325,80.04,-0.2698,-0.0333,0.2364,1811.8677,0.109977,-416.785829,-416.775877,-416.774933,-416.824903,32.733,-1550.736636322,-1557.823722968,-1566.120646966,-1452.1267345171 -gdb_52562,CC#CC(=O)CCC#C,4.07767,0.60893,0.53502,3.5602,86.35,-0.2546,-0.0506,0.204,2005.6121,0.131395,-384.653171,-384.642435,-384.641491,-384.693182,35.861,-1764.700890088,-1773.074370184,-1782.557286192,-1653.924216282 -gdb_52563,CC#CC(=O)CCC#N,4.18609,0.60501,0.53381,5.1869,81.39,-0.274,-0.0632,0.2107,1973.3489,0.121198,-400.761648,-400.751322,-400.750378,-400.800157,33.73,-1684.167012537,-1691.9085910701,-1700.798511073,-1578.82519418 -gdb_52564,CC#CC(=O)NCC#C,3.65615,0.67064,0.59039,3.8621,83.95,-0.2524,-0.0204,0.232,1854.2957,0.120984,-400.716622,-400.706106,-400.705162,-400.75538,35.12,-1655.912792303,-1663.535144126,-1672.425064129,-1550.7272236871 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-gdb_52585,CC#CC(C#C)C1CC1,2.02522,1.06984,0.7296,0.7887,90.41,-0.2458,0.0424,0.2883,1582.7953,0.156209,-348.678189,-348.667848,-348.666903,-348.715178,36.556,-1916.733143099,-1927.1322222471,-1937.800502756,-1790.945198995 -gdb_52586,CC#CC(C#C)C1CN1,2.55572,0.98451,0.78851,1.534,86.19,-0.2424,0.0307,0.2731,1503.3266,0.14518,-364.718678,-364.708557,-364.707613,-364.755664,35.381,-1793.5361836561,-1803.1841345311,-1813.260046544,-1674.1237309921 -gdb_52587,CC#CC(C#C)C1CO1,2.50542,1.00709,0.79363,1.5845,82.76,-0.2495,0.0337,0.2831,1479.4582,0.132209,-384.59825,-384.588184,-384.58724,-384.63536,34.692,-1730.2374682991,-1739.0313794251,-1748.514295433,-1617.6403908841 -gdb_52588,CC#CC(C#C)N1CC1,2.12547,1.10184,0.7533,1.3259,87.65,-0.2405,0.0265,0.267,1523.7561,0.144136,-364.708247,-364.698079,-364.697135,-364.745277,35.551,-1786.990637277,-1796.6090952291,-1806.685007242,-1667.6057950091 -gdb_52589,CC#CC(C#N)C1CC1,2.06748,1.06205,0.73122,4.2387,85.22,-0.2643,0.0232,0.2875,1558.4816,0.145893,-364.786387,-364.776361,-364.775417,-364.824154,34.479,-1836.024190537,-1845.7317547671,-1855.80766678,-1717.1018224021 -gdb_52590,CC#CC(C#N)C1CN1,2.60941,0.98601,0.79417,3.3537,81.14,-0.2574,0.0115,0.2689,1475.2429,0.134749,-380.82515,-380.815349,-380.814405,-380.862046,33.394,-1711.74415056,-1720.7037240621,-1730.18664007,-1598.6525960531 -gdb_52591,CC#CC(C#N)C1CO1,2.5702,1.00754,0.79975,4.3053,77.8,-0.2677,0.0139,0.2816,1450.4811,0.121885,-400.705104,-400.695383,-400.694438,-400.742113,32.652,-1648.685143641,-1656.8063651191,-1665.695657613,-1542.4020617841 -gdb_52592,CC#CC(C#N)N1CC1,1.90039,1.28242,0.85353,5.0958,81.45,-0.2577,0.0044,0.2621,1379.4029,0.134025,-380.816346,-380.806549,-380.805605,-380.854416,33.465,-1706.219561324,-1715.1816448621,-1724.66456087,-1593.8647023831 -gdb_52593,CC#CC(C)(C#C)C#C,2.01536,1.0982,0.91085,0.925,89.06,-0.2516,0.0307,0.2824,1413.0008,0.130433,-347.451544,-347.440683,-347.439739,-347.488503,38.299,-1774.8539857081,-1783.1496546881,-1792.632570696,-1662.418178106 -gdb_52594,CC#CC(C)(C#C)C#N,2.04047,1.09794,0.91557,4.1332,83.87,-0.27,0.0108,0.2808,1387.2799,0.120093,-363.558001,-363.54748,-363.546536,-363.594908,36.226,-1693.0525399771,-1700.6723817641,-1709.562301767,-1586.961475874 -gdb_52595,CC#CC(C)(C#N)C#N,2.05581,1.10179,0.91973,5.0645,78.85,-0.2899,-0.011,0.2789,1361.6938,0.109627,-379.661123,-379.650929,-379.649985,-379.697826,34.275,-1609.158351731,-1616.0942087081,-1624.391132706,-1509.3166497591 -gdb_52596,CC#CC(C#C)(C#C)N,2.02377,1.1106,0.91609,2.1202,85.92,-0.2446,0.011,0.2556,1386.8777,0.119425,-363.491164,-363.480415,-363.479471,-363.527974,37.802,-1651.111720944,-1658.588490679,-1667.478410682,-1544.959788468 -gdb_52597,CC#CC(N)(C#C)C#N,2.0506,1.11,0.92057,5.0171,80.74,-0.2631,-0.0093,0.2539,1361.619,0.109025,-379.596681,-379.586264,-379.585319,-379.633418,35.774,-1568.720416753,-1575.5163392231,-1583.812635712,-1468.900050087 -gdb_52598,CC#CC(C#N)(C#N)N,2.06672,1.1142,0.92445,6.0614,75.73,-0.2828,-0.0314,0.2514,1336.3788,0.098485,-395.698648,-395.688546,-395.687602,-395.735233,33.87,-1484.101455612,-1490.205863164,-1497.909791157,-1390.563081545 -gdb_52599,CC#CC(C#C)(C#C)O,2.05205,1.11238,0.91651,2.2002,82.5,-0.2585,-0.0049,0.2536,1369.444,0.106549,-383.370233,-383.359614,-383.35867,-383.407095,37.029,-1587.49736856,-1594.1671617211,-1602.464085719,-1488.1156306851 -gdb_52600,CC#CC(O)(C#C)C#N,2.07668,1.113,0.92125,5.3773,77.37,-0.277,-0.0262,0.2508,1343.9115,0.096046,-399.474556,-399.464224,-399.46328,-399.511385,35.061,-1504.3568186231,-1510.317526614,-1518.021454607,-1411.331746918 -gdb_52601,CC#CC(C#N)(C#N)O,2.09382,1.11675,0.92577,5.9014,72.41,-0.3024,-0.0481,0.2543,1318.3755,0.085502,-415.575703,-415.565718,-415.564774,-415.612172,33.155,-1419.223300102,-1424.512573463,-1431.6235054511,-1332.349699124 -gdb_52602,CC#CC(C)(C)C#CC,2.03664,0.87501,0.71162,0.2717,97.08,-0.2367,0.0458,0.2825,1753.227,0.177805,-349.915986,-349.903901,-349.902957,-349.956113,40.97,-2065.610280858,-2076.6920897981,-2088.546989826,-1928.4204982241 -gdb_52603,CC#CC(C)(C#CC)O,2.03689,0.89206,0.71302,1.9793,90.04,-0.2418,0.0266,0.2684,1707.9542,0.154069,-385.840384,-385.828561,-385.827617,-385.880098,39.772,-1881.836112591,-1891.304595892,-1901.97350391,-1757.50210684 -gdb_52604,CC#CC(C)(C)C(=O)C,2.52676,0.99708,0.86735,2.4008,88.07,-0.235,-0.0094,0.2257,1490.9418,0.177317,-387.093269,-387.081539,-387.080595,-387.132517,40.498,-2040.1811061421,-2051.4850532681,-2063.339953296,-1902.1837194251 -gdb_52605,CC#CC(C)(C)C(=O)N,2.53631,1.03148,0.87575,3.8213,84.61,-0.2331,0.0364,0.2696,1434.9092,0.167534,-403.172827,-403.161476,-403.160531,-403.210668,39.812,-1941.5002958201,-1952.1528886041,-1963.414165118,-1808.9973779071 -gdb_52606,CC#CC(C)([NH3+])C([O-])=O,2.47675,1.01579,0.90764,5.1265,77,-0.2452,0.0182,0.2634,1398.1174,0.145174,-439.097215,-439.086687,-439.085742,-439.134819,36.67,-1757.7198524631,-1767.1111521571,-1777.186436661,-1638.183153017 -gdb_52607,CC#CC(C)(O)C(C)=O,2.16047,1.04271,0.96244,3.359,81.46,-0.2362,-0.0192,0.217,1406.2135,0.153468,-423.023917,-423.012375,-423.011431,-423.06239,39.444,-1860.3288691251,-1869.9730549461,-1880.6419629641,-1734.9601010331 -gdb_52608,CC#CC(C)(O)C(N)=O,2.26911,1.02667,0.96292,3.4465,77.62,-0.2349,0.018,0.2528,1383.7563,0.143671,-439.097914,-439.086761,-439.085817,-439.135743,38.702,-1758.1584812541,-1767.1575878231,-1777.2334998361,-1638.762971333 -gdb_52609,CC#CC(C)(C)C(C)C,2.3451,0.96903,0.84315,0.2562,97.88,-0.2397,0.0663,0.3061,1587.7204,0.225086,-352.348375,-352.336237,-352.335293,-352.386253,43.909,-2336.253030031,-2350.8557919701,-2365.082676018,-2170.9100561121 -gdb_52610,CC#CC(C)(C)C(C)O,2.40201,0.97363,0.85229,1.2497,90.84,-0.2363,0.0668,0.3032,1541.5023,0.201316,-388.274277,-388.262297,-388.261353,-388.312423,42.819,-2153.4226353,-2166.3468106641,-2179.387702702,-2001.3627718931 -gdb_52611,CC#CC(C)(O)C(C)C,2.41941,0.97416,0.84601,1.7708,90.79,-0.2471,0.0451,0.2922,1544.8606,0.201175,-388.277792,-388.265823,-388.264878,-388.315663,42.865,-2155.628329435,-2168.5594073981,-2181.599671927,-2003.395901053 -gdb_52612,CC#CC(C)(O)C(C)O,2.58283,0.97493,0.85491,2.441,83.89,-0.2487,0.0377,0.2863,1495.3838,0.177882,-424.206304,-424.194704,-424.19376,-424.245227,41.337,-1974.4357331941,-1985.8206289811,-1997.675529009,-1835.9783823801 -gdb_52613,CC#CC(C)(C)C1CC1,2.4858,0.96734,0.84343,0.2251,94.66,-0.2385,0.0667,0.3052,1546.4734,0.202893,-351.125127,-351.114013,-351.113069,-351.162812,40.181,-2196.5055207131,-2209.9737463801,-2223.014638418,-2044.412399329 -gdb_52614,CC#CC(C)(C)C1CO1,1.9872,1.19896,0.95281,1.7191,87.05,-0.2434,0.0592,0.3026,1397.4004,0.17889,-387.050416,-387.039565,-387.038621,-387.087353,38.425,-2013.290462965,-2025.1459905021,-2037.00089053,-1873.8429029491 -gdb_52615,CC#CC(C)(C)N1CC1,2.0556,1.19943,0.98,1.5448,91.32,-0.2298,0.0522,0.2821,1389.6577,0.190927,-367.164998,-367.154093,-367.153149,-367.202019,39.269,-2072.9207607081,-2085.6309555031,-2098.078851536,-1926.7883473151 -gdb_52616,CC#CC(C)(O)C1CC1,2.62754,0.9771,0.84916,1.8406,87.77,-0.2475,0.0423,0.2898,1497.4991,0.179192,-387.055338,-387.044483,-387.043538,-387.092577,39.017,-2016.3790622631,-2028.2320797641,-2040.086352283,-1877.1210099651 -gdb_52617,CC#CC(C)(O)C1CN1,2.68932,0.98476,0.85812,2.8144,84.23,-0.236,0.0351,0.2712,1464.9754,0.168032,-403.096579,-403.085792,-403.084848,-403.133859,38.063,-1893.6539895881,-1904.6604974481,-1915.922401471,-1760.799039126 -gdb_52618,CC#CC(C)(O)C1CO1,2.01988,1.20886,0.95077,2.1561,79.87,-0.2485,0.0365,0.2851,1356.9703,0.155133,-422.976129,-422.965491,-422.964547,-423.013229,37.282,-1830.3414690331,-1840.55292299,-1851.221831008,-1704.1111310841 -gdb_52619,CC#CC(C)(C)CC#C,3.4946,0.77497,0.74157,0.8091,94.28,-0.2436,0.0433,0.2869,1654.2574,0.17785,-349.909272,-349.897818,-349.896874,-349.947148,40.773,-2061.397185432,-2072.874952551,-2084.729852579,-1922.7948800391 -gdb_52620,CC#CC(C)(C)CC#N,3.49677,0.77754,0.74424,4.3123,88.79,-0.2588,0.0243,0.2831,1621.7759,0.167622,-366.018031,-366.006948,-366.006004,-366.055765,38.656,-1981.0402654191,-1991.8616581241,-2003.123562147,-1848.7262277151 -gdb_52621,CC#CC(C)(N)CC#N,3.59893,0.77727,0.74254,5.5857,85.55,-0.2475,0.026,0.2734,1604.7075,0.156703,-382.061786,-382.050793,-382.049849,-382.09947,38.227,-1859.89275037,-1869.8814386321,-1880.55034665,-1733.9247111831 -gdb_52622,CC#CC(C)(O)CC#C,3.64996,0.78127,0.74315,2.2065,87.22,-0.2485,0.0352,0.2837,1614.5635,0.153987,-385.834203,-385.822944,-385.821999,-385.871683,39.683,-1877.9574794621,-1887.7798778391,-1898.448158348,-1752.2216186051 -gdb_52623,CC#CC(C)(O)CC#N,3.66456,0.78314,0.7455,5.6553,81.88,-0.2677,0.0181,0.2858,1582.808,0.143756,-401.942722,-401.931852,-401.930908,-401.979957,37.563,-1797.4499572891,-1806.6272764141,-1816.703188427,-1677.9377306941 -gdb_52624,CC#CC(C)(C)CC=O,3.11913,0.76658,0.72816,2.8949,89.13,-0.2427,-0.027,0.2157,1675.1009,0.177765,-387.083698,-387.072158,-387.071214,-387.122978,39.558,-2034.1752175031,-2045.5983913391,-2057.453291367,-1896.1979110741 -gdb_52625,CC#CC(C)(C)NC=O,3.48434,0.81389,0.77349,4.0931,85.49,-0.2471,0.0275,0.2746,1578.0163,0.16756,-403.158572,-403.147447,-403.146503,-403.196607,38.82,-1932.5551550251,-1943.3495648431,-1954.611468866,-1800.1739738581 -gdb_52626,CC#CC(C)(C)OC=N,2.79138,0.83614,0.7526,3.6518,87.52,-0.2517,0.0273,0.279,1629.4275,0.166586,-403.124974,-403.113737,-403.112793,-403.162919,38.89,-1911.4721076431,-1922.1962364531,-1933.458140476,-1779.0344506661 -gdb_52627,CC#CC(C)(C)OC=O,2.78017,0.83392,0.7502,4.5877,82.6,-0.2618,0.01,0.2718,1606.214,0.154346,-423.028378,-423.017326,-423.016382,-423.066044,37.916,-1863.128186774,-1873.0798520051,-1883.7487600231,-1737.2530189191 -gdb_52628,CC#CC(C)(O)CC=O,3.17673,0.76385,0.71436,3.9424,81.85,-0.2413,-0.0218,0.2195,1656.985,0.153897,-423.011947,-423.000696,-422.999752,-423.050016,38.536,-1852.8175863951,-1862.6443773351,-1873.313285353,-1727.1953046671 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-gdb_52637,CC#CC(C)C#CC#N,2.67514,0.68491,0.5625,5.4308,92.53,-0.2665,-0.0393,0.2272,1910.4778,0.121816,-363.579505,-363.569156,-363.568212,-363.617316,34.644,-1706.546493513,-1714.2742668481,-1723.164186851,-1601.0226975461 -gdb_52638,CC#CC(N)C#CC#N,2.69675,0.68756,0.56454,4.2094,89.76,-0.2668,-0.046,0.2208,1881.6917,0.110973,-379.619413,-379.609195,-379.608251,-379.657095,34.122,-1582.984951341,-1589.9057481021,-1598.2026721,-1483.7575806801 -gdb_52639,CC#CC(O)C#CC#C,2.69665,0.69161,0.56665,2.083,92.8,-0.2466,-0.0282,0.2183,1892.8391,0.108399,-383.397926,-383.387482,-383.386538,-383.435555,35.606,-1604.874975297,-1611.654582533,-1619.951506531,-1505.9745368251 -gdb_52640,CC#CC(O)C#CC#N,2.68845,0.69108,0.5659,5.0415,85.35,-0.2759,-0.054,0.2219,1859.4531,0.098246,-399.497275,-399.487236,-399.486292,-399.534791,33.291,-1518.6131955941,-1524.757763722,-1532.461691715,-1426.019222572 -gdb_52641,CC#CC(C)C#CC=O,3.01642,0.62688,0.53357,4.1105,89.62,-0.2601,-0.0598,0.2003,2020.7234,0.131818,-384.645033,-384.634027,-384.633083,-384.684749,35.706,-1759.5942218461,-1767.7982745121,-1777.28119052,-1648.6324328851 -gdb_52642,CC#CC(O)C#CC=O,2.62304,0.66978,0.56419,3.7372,82.62,-0.269,-0.0668,0.2022,1909.8586,0.108334,-420.563618,-420.552962,-420.552017,-420.602843,34.344,-1572.1723437621,-1578.818291581,-1587.11458807,-1474.017385982 -gdb_52643,CC#CC(C)C(=O)C#C,1.96036,1.156,0.80299,2.9361,84.33,-0.2456,-0.0586,0.1871,1459.4564,0.131154,-384.647557,-384.636744,-384.6358,-384.686371,36.438,-1761.1780545621,-1769.5032164651,-1778.986132473,-1649.6502524831 -gdb_52644,CC#CC(C)C(=O)C#N,3.84232,0.81003,0.70691,3.9685,80.07,-0.2655,-0.0865,0.1791,1574.7439,0.120569,-400.746094,-400.735613,-400.734669,-400.783868,34.637,-1674.4067375511,-1682.0510521891,-1690.940972192,-1568.6037000791 -gdb_52645,CC#CC(O)C(=O)C#C,2.00754,1.15291,0.81111,3.5761,77.63,-0.2543,-0.0745,0.1798,1412.3647,0.107918,-420.571011,-420.560739,-420.559795,-420.608721,34.678,-1576.8115177991,-1583.698429074,-1591.9953530721,-1477.705883884 -gdb_52646,CC#CC(O)C(=O)C#N,1.98244,1.17703,0.82687,2.5322,73.07,-0.2739,-0.101,0.1729,1374.9572,0.097094,-436.668811,-436.658707,-436.657763,-436.706399,33.146,-1489.5777266551,-1495.680879189,-1503.384807182,-1396.772910609 -gdb_52647,CC#CC(C)C(=O)C=O,3.29959,0.82206,0.73945,1.2436,78.9,-0.2438,-0.0977,0.1461,1573.01,0.131336,-421.821654,-421.810942,-421.809998,-421.859656,35.371,-1733.7496361721,-1742.1375489751,-1751.6204649831,-1621.456273113 -gdb_52648,CC#CC(O)C(=O)C=O,2.00361,1.13266,0.86364,2.097,72.12,-0.255,-0.1069,0.1481,1377.7295,0.107852,-457.744486,-457.734172,-457.733228,-457.782226,33.88,-1548.9927888111,-1555.852717199,-1564.149641197,-1449.649956494 -gdb_52649,CC#CC(C)C(C)(C)C,2.46814,0.94853,0.82473,0.2503,97.7,-0.2404,0.0598,0.3002,1598.5421,0.224905,-352.350383,-352.338256,-352.337312,-352.38957,43.836,-2337.5130681031,-2352.1227326411,-2366.349616689,-2172.991503465 -gdb_52650,CC#CC(C)C(C)(C)O,2.52565,0.95665,0.8312,1.2402,90.77,-0.2396,0.0549,0.2945,1554.0482,0.200983,-388.278705,-388.26671,-388.265765,-388.316541,42.892,-2156.2012451521,-2169.1160078811,-2182.15627241,-2003.946853955 -gdb_52651,CC#CC(O)C(C)(C)C,2.56024,0.95024,0.83403,1.9502,90.53,-0.2476,0.0388,0.2864,1550.2232,0.201171,-388.276996,-388.265033,-388.264088,-388.315153,42.772,-2155.128832271,-2168.0636752881,-2181.103939817,-2003.0758714631 -gdb_52652,CC#CC(O)C(C)(C)O,2.71935,0.95429,0.83331,2.4929,83.83,-0.247,0.0334,0.2804,1508.8254,0.177874,-424.207714,-424.196155,-424.195211,-424.245847,41.217,-1975.3205208841,-1986.73114454,-1998.586044568,-1836.3674379601 -gdb_52653,CC#CC(C)C(C)C#C,3.36414,0.81607,0.68086,0.8651,94.59,-0.2429,0.0457,0.2887,1690.0225,0.178405,-349.908637,-349.897216,-349.896272,-349.946232,40.301,-2060.998717217,-2072.4971921331,-2084.352092161,-1922.2200817951 -gdb_52654,CC#CC(C)C(C)C#N,3.35305,0.8193,0.68296,4.3979,88.98,-0.259,0.0284,0.2874,1658.6185,0.16818,-366.017552,-366.006489,-366.005545,-366.05488,38.219,-1980.7396886081,-1991.5736314931,-2002.835535516,-1848.1708822501 -gdb_52655,CC#CC(C)C(N)C#N,3.39117,0.83042,0.69063,5.0073,85.48,-0.2558,0.0187,0.2746,1623.3014,0.157267,-382.058884,-382.047933,-382.046989,-382.096296,37.75,-1858.071719252,-1868.0867628921,-1878.75567091,-1731.9329976171 -gdb_52656,CC#CC(C)C(O)C#C,3.46789,0.82241,0.68784,1.2068,87.51,-0.2423,0.0279,0.2702,1643.9026,0.154669,-385.829285,-385.818016,-385.817072,-385.867095,39.119,-1874.8713902001,-1884.6875134871,-1895.356421505,-1749.3426073131 -gdb_52657,CC#CC(C)C(O)C#N,3.46986,0.82388,0.68894,3.8231,82.04,-0.2588,0.0082,0.267,1614.4305,0.14431,-401.935788,-401.924872,-401.923928,-401.973379,37.108,-1793.0988098831,-1802.2472635941,-1812.323175607,-1673.8099764921 -gdb_52658,CC#CC(N)C(C)C#N,3.37546,0.82812,0.69106,4.2382,85.51,-0.2495,0.0208,0.2703,1626.4397,0.157179,-382.060016,-382.049022,-382.048078,-382.09801,37.802,-1858.7820594401,-1868.770120193,-1879.439028211,-1733.008548043 -gdb_52659,CC#CC(N)C(N)C#N,3.45622,0.82429,0.69276,3.117,82.35,-0.2467,0.0159,0.2626,1609.0683,0.146202,-398.100178,-398.089261,-398.088317,-398.137552,37.46,-1735.3799045541,-1744.5271032471,-1754.60301526,-1615.5947115441 -gdb_52660,CC#CC(N)C(O)C#N,3.50999,0.83086,0.69562,3.2443,78.66,-0.2507,0.0031,0.2538,1584.0816,0.133372,-417.977936,-417.96714,-417.966196,-418.015855,36.665,-1670.942887871,-1679.277462409,-1688.7603784171,-1558.237251399 -gdb_52661,CC#CC(O)C(C)C#C,3.48188,0.81883,0.68718,2.4645,87.43,-0.2486,0.0309,0.2795,1645.9811,0.154621,-385.830036,-385.818756,-385.817812,-385.867718,39.194,-1875.3426494591,-1885.1518701471,-1895.820778165,-1749.7335454201 -gdb_52662,CC#CC(O)C(C)C#N,3.47685,0.82038,0.6887,5.9629,81.94,-0.269,0.0146,0.2836,1616.6047,0.144417,-401.938649,-401.927748,-401.926804,-401.976188,37.08,-1794.8941131321,-1804.051979478,-1814.127891491,-1675.572649273 -gdb_52663,CC#CC(O)C(N)C#N,2.46713,0.9832,0.83259,2.1667,77.16,-0.2655,0.0188,0.2843,1449.0796,0.13406,-417.984633,-417.974077,-417.973133,-418.021792,36.181,-1675.145315644,-1683.6304923421,-1693.1134083501,-1561.962772332 -gdb_52664,CC#CC(O)C(O)C#C,3.60763,0.8244,0.69366,1.0471,80.57,-0.2469,0.0216,0.2685,1600.1627,0.130854,-421.750667,-421.739505,-421.738561,-421.789433,38.023,-1689.2046547891,-1697.310188542,-1706.7931045501,-1577.390708606 -gdb_52665,CC#CC(O)C(O)C#N,1.86369,1.1972,0.88559,3.1987,73.28,-0.2758,0.005,0.2808,1363.1184,0.121449,-437.861539,-437.851274,-437.85033,-437.898071,35.132,-1610.1736612931,-1617.952890366,-1626.842810369,-1503.335233971 -gdb_52666,CC#CC(C)C(C)C=O,3.19021,0.78749,0.66948,2.9785,89.25,-0.2425,-0.0217,0.2208,1715.4605,0.178162,-387.086025,-387.074529,-387.073585,-387.124539,39.196,-2035.6354309461,-2047.0862151781,-2058.941115206,-1897.1774526231 -gdb_52667,CC#CC(C)C(O)C=O,3.24551,0.8155,0.67627,2.3483,82.43,-0.2449,-0.0428,0.2021,1658.946,0.155064,-423.010928,-423.000002,-422.999058,-423.048908,37.339,-1852.178154724,-1862.2088860891,-1872.877794107,-1726.5000246951 -gdb_52668,CC#CC(C)N(C)C=O,2.56757,0.84985,0.75035,4.2006,86.29,-0.242,0.028,0.27,1621.4748,0.167968,-403.152305,-403.141125,-403.140181,-403.190568,37.792,-1928.6225561221,-1939.382452945,-1950.644356968,-1796.3844470071 -gdb_52669,CC#CC(O)C(C)C=O,3.20812,0.78996,0.6828,3.8356,81.97,-0.2431,-0.0184,0.2247,1669.064,0.154658,-423.009799,-422.998566,-422.997622,-423.047999,37.963,-1851.4696970631,-1861.307783165,-1871.976691183,-1725.929619014 -gdb_52670,CC#CC(O)C(O)C=O,3.46001,0.8091,0.6781,3.0328,75.13,-0.2515,-0.0393,0.2122,1619.1764,0.131403,-458.93646,-458.925716,-458.924772,-458.975224,36.172,-1669.1155816631,-1677.4827866691,-1686.9657026771,-1557.0443567901 -gdb_52671,CC#CC(C)C1(C)CC1,2.6437,1.00649,0.81876,0.3105,94.26,-0.2409,0.0603,0.3012,1535.5778,0.203046,-351.129244,-351.118182,-351.117237,-351.166923,39.934,-2199.0889752661,-2212.5898314011,-2225.63009593,-2046.9920888281 -gdb_52672,CC#CC(C)C1(C)CO1,2.6755,0.91999,0.83419,2.0382,87.04,-0.2443,0.0549,0.2992,1526.3141,0.178908,-387.056868,-387.04591,-387.044966,-387.097438,38.416,-2017.3391510331,-2029.1275351071,-2040.982435135,-1880.1713312141 -gdb_52673,CC#CC(C)C1(O)CC1,2.67691,1.01128,0.8184,1.5612,86.89,-0.2415,0.0565,0.298,1486.8329,0.17934,-387.055245,-387.044488,-387.043544,-387.092413,38.81,-2016.3207039261,-2028.2352173091,-2040.090117337,-1877.0180984891 -gdb_52674,CC#CC(O)C1(C)CC1,2.63754,0.9381,0.8489,1.9889,87.48,-0.2487,0.039,0.2877,1512.7712,0.179333,-387.053735,-387.042765,-387.041821,-387.091175,38.899,-2015.3731653361,-2027.154019302,-2039.00891933,-1876.2412423471 -gdb_52675,CC#CC(O)C1(C)CN1,2.82353,0.96989,0.83471,2.8487,83.97,-0.2346,0.0311,0.2657,1478.0899,0.168284,-403.097335,-403.086583,-403.085639,-403.13444,37.837,-1894.1283863921,-1905.1568570671,-1916.41876109,-1761.163621855 -gdb_52676,CC#CC(O)C1(C)CO1,2.88234,0.98153,0.8355,1.7622,80.02,-0.2511,0.0405,0.2916,1454.082,0.155874,-422.981606,-422.971244,-422.9703,-423.018359,36.682,-1833.7783358261,-1844.162982267,-1854.8318902851,-1707.330252254 -gdb_52677,CC#CC(O)C1(O)CC1,2.74327,0.96792,0.86112,2.48,80.27,-0.2527,0.0411,0.2938,1450.3741,0.156171,-422.981174,-422.970822,-422.969877,-423.018159,37.091,-1833.5072519381,-1843.898173469,-1854.5664539781,-1707.2047504541 -gdb_52678,CC#CC(C)C1CC1C,1.8827,1.16039,0.84482,0.357,94.44,-0.2398,0.0615,0.3014,1522.7447,0.203325,-351.126112,-351.114949,-351.114005,-351.164118,39.637,-2197.123617078,-2210.5610948041,-2223.601986842,-2045.231926083 -gdb_52679,CC#CC(C)C1CC1O,3.17892,0.8076,0.69673,1.4393,88.22,-0.2354,0.0653,0.3007,1685.9825,0.179663,-387.051653,-387.040756,-387.039812,-387.089613,38.432,-2014.0666915981,-2025.8933537211,-2037.748253749,-1875.2610732891 -gdb_52680,CC#CC(C)C1CN1C,3.17804,0.81475,0.69843,1.2579,92.61,-0.2202,0.0577,0.2779,1707.7185,0.191406,-367.159232,-367.14816,-367.147216,-367.198184,38.749,-2069.302543814,-2081.9079446061,-2094.355840639,-1924.3818503001 -gdb_52681,CC#CC(C)C1OC1C,1.92332,1.20592,0.8436,1.6127,87.47,-0.2437,0.0589,0.3027,1475.0557,0.179119,-387.051633,-387.040671,-387.039727,-387.089524,38.052,-2014.054141418,-2025.8400154561,-2037.694915484,-1875.2052249881 -gdb_52682,CC#CC(C)N1CC1C,1.98382,1.16589,0.87109,1.5737,91.85,-0.2194,0.0516,0.271,1474.768,0.191303,-367.161655,-367.150663,-367.149719,-367.199626,38.852,-2070.822998121,-2083.4785996331,-2095.926495666,-1925.2867182781 -gdb_52683,CC#CC(O)C1CC1C,3.39286,0.78888,0.68366,1.7598,88.7,-0.2455,0.0407,0.2863,1722.5956,0.179549,-387.050984,-387.039907,-387.038963,-387.089812,38.575,-2013.6468880771,-2025.3605985801,-2037.215498608,-1875.38594758 -gdb_52684,CC#CC(O)C1CC1O,1.9302,1.27205,0.87925,1.9984,79.54,-0.2336,0.0277,0.2613,1376.6959,0.156429,-422.972895,-422.96253,-422.961586,-423.009211,36.934,-1828.3121049271,-1838.6948688411,-1849.3637768591,-1701.589799922 -gdb_52685,CC#CC(O)C1CN1C,3.49236,0.80692,0.69673,2.0653,85.81,-0.2236,0.0345,0.2581,1670.0423,0.167831,-403.082269,-403.071419,-403.070475,-403.120731,37.532,-1884.6743357981,-1895.641310591,-1906.903214614,-1752.561100974 -gdb_52686,CC#CC(O)C1NC1C,3.41948,0.79222,0.68684,2.4852,85.39,-0.2392,0.0376,0.2767,1700.5211,0.168277,-403.093614,-403.082686,-403.081742,-403.131461,37.747,-1891.7934254031,-1902.7114544941,-1913.973358517,-1759.294272544 -gdb_52687,CC#CC(O)C1OC1C,3.31636,0.8048,0.69853,1.5443,81.72,-0.2498,0.0302,0.28,1668.7256,0.155245,-422.976339,-422.965395,-422.964451,-423.014785,37.103,-1830.4732459231,-1840.492682126,-1851.1615901441,-1705.087535088 -gdb_52688,CC#CC(C)C1CCC1,2.75585,0.86915,0.69041,0.1917,95.21,-0.2385,0.0625,0.301,1717.6139,0.2043,-351.130529,-351.119835,-351.118891,-351.168224,38.061,-2199.8953243311,-2213.6271037781,-2226.667995816,-2047.8084780371 -gdb_52689,CC#CC(C)C1CCO1,2.96104,0.88036,0.71018,1.8237,87.74,-0.2369,0.0551,0.292,1640.7986,0.180628,-387.054804,-387.0443,-387.043356,-387.092648,36.303,-2016.0439724571,-2028.1172456171,-2039.972145645,-1877.1655631041 -gdb_52690,CC#CC(C)C1COC1,2.8134,0.87811,0.69958,2.0852,87.31,-0.2422,0.0554,0.2976,1651.4272,0.180541,-387.048456,-387.037887,-387.036942,-387.086683,36.205,-2012.0605453251,-2024.0930304001,-2035.947302919,-1873.4224719191 -gdb_52691,CC#CC(O)C1CCC1,2.87896,0.86178,0.69264,1.9181,88.05,-0.2456,0.0394,0.285,1677.2514,0.180783,-387.053182,-387.042728,-387.041784,-387.090215,36.864,-2015.026152859,-2027.1308014691,-2038.985701497,-1875.638833707 -gdb_52692,CC#CC(O)C1CCO1,3.66237,0.83609,0.77172,1.4082,80.72,-0.2432,0.044,0.2871,1560.5864,0.157489,-422.97808,-422.968055,-422.967111,-423.017241,34.578,-1831.565739092,-1842.161856066,-1852.830764084,-1706.628697192 -gdb_52693,CC#CC(O)C1COC1,3.01497,0.86641,0.70599,3.2343,80.22,-0.2432,0.0315,0.2747,1606.6813,0.157031,-422.971112,-422.960814,-422.95987,-423.00891,34.971,-1827.1932563801,-1837.6180633971,-1848.2869714151,-1701.400919713 -gdb_52694,CC#CC(C)CC(C)=O,3.51467,0.67375,0.60943,2.6133,88.86,-0.2365,-0.0126,0.2239,1905.3742,0.178011,-387.099598,-387.087979,-387.087035,-387.139197,39.33,-2044.1526106031,-2055.5262112281,-2067.381111256,-1906.3754795451 -gdb_52695,CC#CC(C)CC(N)=O,3.71722,0.67023,0.61884,3.4892,85.19,-0.2367,0.0297,0.2664,1855.2051,0.167853,-403.171042,-403.159545,-403.158601,-403.210509,38.988,-1940.3801922551,-1950.9411687251,-1962.203072748,-1808.8976039761 -gdb_52696,CC#CC(C)NC(C)=O,3.08622,0.73479,0.64492,3.7764,86.61,-0.2375,0.0317,0.2692,1811.5466,0.167309,-403.168546,-403.156872,-403.155928,-403.209374,38.803,-1938.813929791,-1949.2638371681,-1960.525741191,-1808.1853812611 -gdb_52697,CC#CC(C)NC(N)=O,3.39098,0.7212,0.64299,3.74,82.3,-0.2388,0.0474,0.2862,1780.5829,0.157236,-419.229713,-419.218645,-419.217701,-419.26823,38.177,-1828.5926014501,-1838.533599028,-1849.202507046,-1702.8912535881 -gdb_52698,CC#CC(C)OC(C)=N,3.16568,0.7579,0.6668,1.2233,87.07,-0.2434,0.0311,0.2745,1771.9424,0.167376,-403.142359,-403.131141,-403.130196,-403.180846,38.213,-1922.3813516081,-1933.1174030891,-1944.378679603,-1790.283804509 -gdb_52699,CC#CC(C)OC(C)=O,3.1867,0.75635,0.66854,2.2255,82.54,-0.2511,0.0162,0.2673,1749.804,0.154881,-423.04771,-423.036459,-423.035515,-423.087118,37.337,-1875.2591907621,-1885.085981702,-1895.75488972,-1750.477143585 -gdb_52700,CC#CC(C)OC(N)=O,3.3185,0.75505,0.67231,2.5928,78.6,-0.2493,0.0388,0.288,1710.9633,0.144757,-439.112067,-439.101249,-439.100305,-439.150431,36.891,-1767.0396161311,-1776.248938215,-1786.324850228,-1647.9798235251 -gdb_52701,CC#CC([NH3+])CC([O-])=O,3.97432,0.69243,0.60527,6.8408,78.42,-0.2461,0.0189,0.265,1795.4694,0.146562,-439.09962,-439.0895,-439.088556,-439.136701,35.06,-1759.2290116081,-1768.8763349741,-1778.952246987,-1639.3641249551 -gdb_52702,CC#CC(O)CC(C)=O,3.99078,0.66961,0.63791,4.1552,82.39,-0.238,-0.0119,0.2261,1820.1105,0.15478,-423.020582,-423.009342,-423.008398,-423.059059,37.973,-1858.2361266101,-1868.069820149,-1878.738728167,-1732.869868554 -gdb_52703,CC#CC(O)CC(N)=O,3.89256,0.69559,0.60561,4.1982,78.61,-0.2351,0.0209,0.2559,1802.8922,0.145184,-439.09557,-439.084867,-439.083923,-439.133257,36.973,-1756.6876001581,-1765.969085777,-1776.0449977901,-1637.2029839591 -gdb_52704,CC#CC(C)CC(C)C,2.98156,0.65412,0.60575,0.0694,99.05,-0.2382,0.0614,0.2996,2030.0529,0.225679,-352.350002,-352.337847,-352.336903,-352.389283,42.816,-2337.2739871741,-2351.8660814601,-2366.092965508,-2172.811408382 -gdb_52705,CC#CC(C)CC(C)O,3.06294,0.65799,0.60933,1.4574,91.92,-0.2368,0.0629,0.2997,1970.874,0.202091,-388.277594,-388.265656,-388.264712,-388.316802,41.639,-2155.5040826531,-2168.4546133951,-2181.495505433,-2004.1106338041 -gdb_52706,CC#CC(C)OC(C)C,2.01528,0.90997,0.738,1.3512,91.77,-0.2456,0.0477,0.2933,1721.793,0.201262,-388.273843,-388.261876,-388.260932,-388.313221,41.466,-2153.150296394,-2166.082629375,-2179.123521413,-2001.8635240751 -gdb_52707,CC#CC(O)CC(C)C,3.22225,0.64782,0.60953,1.7625,92.05,-0.2469,0.0401,0.2869,1989.8175,0.201966,-388.274835,-388.262867,-388.261923,-388.314226,41.63,-2153.772785322,-2166.7044907941,-2179.745382832,-2002.4941706201 -gdb_52708,CC#CC(O)CC(C)O,3.33154,0.64889,0.61367,3.1355,84.9,-0.2442,0.0404,0.2846,1932.0193,0.178515,-424.201626,-424.190009,-424.189065,-424.240108,40.395,-1971.500246092,-1982.874474226,-1994.7293742541,-1832.7661638091 -gdb_52709,CC#CC(C)CC1CC1,3.99985,0.64659,0.58671,0.0927,95.7,-0.2383,0.0647,0.303,1981.0113,0.203789,-351.126125,-351.115125,-351.11418,-351.164444,38.983,-2197.131774695,-2210.6715363881,-2223.711800917,-2045.4364940171 -gdb_52710,CC#CC(C)CC1CO1,3.62132,0.67053,0.60574,1.7375,88.69,-0.2417,0.0607,0.3024,1897.1986,0.179763,-387.049198,-387.038382,-387.037437,-387.087688,37.261,-2012.5261570031,-2024.4036473551,-2036.257919874,-1874.0531184641 -gdb_52711,CC#CC(C)CN1CC1,4.01389,0.67419,0.60898,1.1078,92.65,-0.2324,0.0647,0.2971,1899.4892,0.192064,-367.160304,-367.149496,-367.148552,-367.198318,37.91,-2069.9752334621,-2082.7462966301,-2095.194192663,-1924.4659365061 -gdb_52712,CC#CC(C)OC1CC1,4.03446,0.69835,0.62403,0.919,89.45,-0.2357,0.0463,0.2821,1855.4877,0.179123,-387.041329,-387.030569,-387.029625,-387.07933,37.69,-2007.5882886821,-2019.5009195381,-2031.355819566,-1868.8083982421 -gdb_52713,CC#CC(O)CC1CC1,4.32639,0.65201,0.5981,1.791,88.53,-0.2453,0.0417,0.287,1920.7503,0.17993,-387.049541,-387.038681,-387.037737,-387.087961,37.878,-2012.74139259,-2024.5912725461,-2036.446172574,-1874.2244284211 -gdb_52714,CC#CC(O)CC1CN1,3.85987,0.65677,0.60032,3.5622,85.12,-0.2397,0.0354,0.2751,1898.5314,0.168969,-403.090146,-403.07954,-403.078596,-403.127786,36.789,-1889.6172241911,-1900.73731118,-1911.999215203,-1756.988176969 -gdb_52715,CC#CC(O)CC1CO1,3.97839,0.65989,0.60387,3.2727,81.63,-0.2506,0.0356,0.2861,1867.8177,0.156145,-422.9733,-422.962753,-422.961809,-423.011449,36.069,-1828.5662460721,-1838.8348033481,-1849.5037113661,-1702.9941650641 -gdb_52716,CC#CC(O)CN1CC1,4.4476,0.67749,0.61728,2.5862,85.72,-0.2306,0.0393,0.2699,1844.577,0.168303,-403.083651,-403.073063,-403.072119,-403.12116,36.774,-1885.541553236,-1896.672935387,-1907.93483941,-1752.830302335 -gdb_52717,CC#CC(C)CCC#C,3.21799,0.61791,0.53596,0.87,94.82,-0.2426,0.0475,0.2901,2074.1037,0.178665,-349.906597,-349.895123,-349.894178,-349.945517,39.713,-2059.718598857,-2071.1838157961,-2083.038088315,-1921.7714128601 -gdb_52718,CC#CC(C)CCC#N,3.25742,0.61517,0.53479,4.2834,89.63,-0.2541,0.0297,0.2838,2041.4054,0.168509,-366.015309,-366.004228,-366.003284,-366.054013,37.561,-1979.3321859211,-1990.1548336441,-2001.416737667,-1847.6268319471 -gdb_52719,CC#CC(C)NCC#N,3.17718,0.64955,0.55646,4.572,86.61,-0.2448,0.0165,0.2612,1961.8841,0.156882,-382.046886,-382.035929,-382.034985,-382.085289,37.003,-1850.54286627,-1860.5541448561,-1871.223052874,-1725.0260060541 -gdb_52720,CC#CC(C)OCC#C,3.05369,0.6818,0.57869,1.3211,88.66,-0.2461,0.0232,0.2693,1926.3076,0.154094,-385.816287,-385.804986,-385.804042,-385.855789,38.187,-1866.715028218,-1876.5110712171,-1887.179979235,-1742.2479905591 -gdb_52721,CC#CC(C)OCC#N,3.03614,0.68509,0.5783,4.8432,83.49,-0.2587,0.0031,0.2617,1891.2894,0.143825,-401.922343,-401.911442,-401.910498,-401.961236,36.108,-1784.6619513781,-1793.8198177241,-1803.895729737,-1666.190134705 -gdb_52722,CC#CC(O)CCC#C,3.59131,0.60963,0.53961,2.1649,87.64,-0.2492,0.035,0.2841,2029.9023,0.155061,-385.831539,-385.82034,-385.819395,-385.870141,38.486,-1876.2857954861,-1886.145844403,-1896.814124912,-1751.253999727 -gdb_52723,CC#CC(O)CCC#N,3.67599,0.60611,0.5389,4.7216,82.58,-0.2642,0.0239,0.2881,1996.2756,0.144912,-401.940585,-401.929794,-401.928849,-401.9789,36.316,-1796.1089705561,-1805.3358628921,-1815.411147396,-1677.274453681 -gdb_52724,CC#CC(C)CCC=O,3.50331,0.57074,0.51171,2.9072,90.09,-0.2448,-0.0217,0.2231,2147.9918,0.178591,-387.08448,-387.073019,-387.072075,-387.124056,38.451,-2034.665929541,-2046.1386765881,-2057.993576616,-1896.8743657761 -gdb_52725,CC#CC(C)CNC=O,3.87227,0.6401,0.62192,3.5436,86.15,-0.2436,0.0292,0.2728,1871.9461,0.168575,-403.157987,-403.146829,-403.145884,-403.197224,37.583,-1932.1880622601,-1942.9617642811,-1954.223040795,-1800.5611469111 -gdb_52726,CC#CC(C)COC=N,4.62709,0.5809,0.53323,3.5604,88.05,-0.2522,0.0219,0.2741,2071.1778,0.167802,-403.126722,-403.115382,-403.114437,-403.167111,37.512,-1912.568993375,-1923.2284887581,-1934.489765272,-1781.6649683941 -gdb_52727,CC#CC(C)COC=O,5.03762,0.58272,0.54695,4.3425,82.89,-0.2578,0.0068,0.2645,1998.9825,0.155732,-423.030208,-423.019203,-423.018259,-423.069684,36.431,-1864.2765282441,-1874.2576863981,-1884.926594416,-1739.5371516791 -gdb_52728,CC#CC(C)NCC=O,3.52517,0.59158,0.52181,3.1519,86.67,-0.2346,-0.0244,0.2101,2090.2899,0.166963,-403.120126,-403.108789,-403.107844,-403.159395,37.983,-1908.4299440111,-1919.0913219211,-1930.352598435,-1776.8231089501 -gdb_52729,CC#CC(C)OCC=O,3.42671,0.61884,0.53841,3.3251,82.81,-0.252,-0.0273,0.2247,2022.2832,0.153787,-422.997867,-422.986514,-422.98557,-423.037805,37.153,-1843.9822596751,-1853.7450446971,-1864.413952715,-1719.5327922681 -gdb_52730,CC#CC(O)CCC=O,3.81554,0.56723,0.51187,4.0103,83.15,-0.2466,-0.0182,0.2283,2108.1589,0.154971,-423.00927,-422.998073,-422.997129,-423.048817,37.227,-1851.1377448021,-1860.998421228,-1871.667329246,-1726.442921376 -gdb_52731,CC#CC(O)CNC=O,3.45154,0.65772,0.56985,4.1079,79.98,-0.2483,0.022,0.2702,1906.4443,0.145181,-439.083395,-439.072618,-439.071674,-439.122355,36.108,-1749.0476780831,-1758.282728036,-1768.358640049,-1630.3618808411 -gdb_52732,CC#CC(O)COC=N,5.76226,0.60952,0.57402,5.3816,80.91,-0.2494,0.0246,0.2741,1915.5288,0.144465,-439.048647,-439.037841,-439.036896,-439.087226,36.183,-1727.2429953511,-1736.459847543,-1746.5351320471,-1608.31811718 -gdb_52733,CC#CC(O)COC=O,5.80463,0.60682,0.57371,6.1608,75.92,-0.266,0.0132,0.2793,1886.2365,0.132363,-458.95256,-458.942012,-458.941068,-458.990318,35.113,-1679.2184765631,-1687.708673333,-1697.191589341,-1566.515977636 -gdb_52734,CC#CC(C=O)C#CC,1.75082,0.91073,0.62442,3.0371,88.43,-0.2405,-0.0297,0.2108,1798.3165,0.131113,-384.647188,-384.635902,-384.634958,-384.687585,36.179,-1760.9465037411,-1768.9748538871,-1778.457769895,-1650.4120484091 -gdb_52735,CC#CC(C=O)C(C)=O,2.44246,0.97915,0.75776,1.8773,79.86,-0.2456,-0.0538,0.1918,1523.6777,0.130635,-421.829615,-421.81878,-421.817835,-421.868075,35.668,-1738.7452353211,-1747.0559645171,-1756.538253016,-1626.739271384 -gdb_52736,CC#CC(C=O)C(N)=O,2.59219,0.9976,0.74653,1.6184,75.54,-0.2512,-0.0495,0.2017,1488.2617,0.121005,-437.902858,-437.892659,-437.891715,-437.939812,34.586,-1636.1017056641,-1643.922350331,-1652.812270334,-1529.5280871401 -gdb_52737,CC#CC(C=O)C(C)C,2.00067,1.03496,0.71528,2.8951,89.49,-0.2404,-0.0246,0.2157,1632.5632,0.178103,-387.086095,-387.074594,-387.073649,-387.124646,39.232,-2035.6793565761,-2047.1270032631,-2058.981275782,-1897.244596086 -gdb_52738,CC#CC(C=O)C(C)O,2.61561,0.92683,0.81735,2.7827,81.8,-0.2468,-0.0387,0.208,1517.0064,0.1553,-423.013014,-423.002159,-423.001215,-423.051021,37.293,-1853.4871384981,-1863.5624230021,-1874.23133102,-1727.8259512121 -gdb_52739,CC#CC(C=O)N(C)C,2.56298,0.94826,0.81487,2.2774,85.77,-0.202,-0.026,0.176,1526.8022,0.166523,-403.111899,-403.100636,-403.099692,-403.149976,38.159,-1903.2674274681,-1913.9752410441,-1925.237145067,-1770.912601679 -gdb_52740,CC#CC(C=O)C1CC1,2.11064,1.00614,0.71544,2.9033,86.28,-0.2393,-0.0233,0.216,1603.0291,0.156136,-385.860678,-385.850264,-385.84932,-385.89863,35.439,-1894.5707802371,-1904.9234237191,-1915.592331737,-1769.1311036281 -gdb_52741,CC#CC(C=O)C1CN1,2.32404,0.96919,0.71729,3.4549,82.42,-0.2479,-0.0328,0.2151,1577.4436,0.144909,-401.900047,-401.889753,-401.888809,-401.93971,34.436,-1770.671010714,-1780.2097750231,-1790.285687036,-1652.682375971 -gdb_52742,CC#CC(C=O)C1CO1,2.09217,1.02097,0.71974,4.2994,78.94,-0.2459,-0.0302,0.2157,1554.6781,0.132095,-421.780967,-421.770789,-421.769845,-421.819618,33.689,-1708.218177489,-1716.941180098,-1726.424096106,-1596.332067771 -gdb_52743,CC#CC(C=O)N1CC1,1.72332,1.3034,0.81824,3.9044,82.27,-0.2398,-0.0279,0.2119,1433.0195,0.144318,-401.891891,-401.88167,-401.880726,-401.929727,34.459,-1765.5530473101,-1775.137619776,-1785.213531789,-1646.4179536241 -gdb_52744,CC#CC(CC#C)C#C,2.89332,0.82758,0.66451,1.1501,89.31,-0.2496,0.0302,0.2799,1674.1658,0.131181,-347.458075,-347.447344,-347.4464,-347.495826,37.131,-1778.9522469871,-1787.3294921371,-1796.812408145,-1667.0134265131 -gdb_52745,CC#CC(CC#C)C#N,3.00436,0.82559,0.66851,4.2139,84.42,-0.2683,0.0114,0.2798,1646.0374,0.120921,-363.565058,-363.554696,-363.553752,-363.602647,35.01,-1697.4808709901,-1705.2004867081,-1714.090406711,-1591.8177680251 -gdb_52746,CC#CC(CC#N)C#C,2.90846,0.82795,0.66531,4.5599,84.1,-0.2664,0.0141,0.2805,1643.9523,0.120938,-363.56544,-363.555078,-363.554134,-363.603365,34.995,-1697.7205794281,-1705.4401951461,-1714.330115149,-1592.2683194871 -gdb_52747,CC#CC(CC#N)C#N,2.94878,0.82855,0.66775,6.5554,79.19,-0.2861,-0.0056,0.2805,1619.6344,0.110568,-379.669738,-379.659732,-379.658788,-379.707158,32.992,-1614.5643417661,-1621.6181704351,-1629.915094433,-1515.1725637471 -gdb_52748,CC#CC(CC#C)C=O,2.92244,0.81928,0.66129,3.0574,85.48,-0.2444,-0.0293,0.2151,1670.4647,0.131073,-384.63988,-384.629106,-384.628161,-384.678547,36.007,-1756.3606679691,-1764.7103027231,-1774.192591222,-1644.7406220671 -gdb_52749,CC#CC(CC#N)C=O,2.84738,0.82214,0.65934,5.9992,80.29,-0.2594,-0.0446,0.2148,1646.8329,0.120743,-400.745752,-400.735336,-400.734391,-400.784381,33.963,-1674.192129473,-1681.8772321961,-1690.76652469,-1568.9256121961 -gdb_52750,CC#CC(CC=O)C#C,2.39211,0.82601,0.63241,2.9212,84.31,-0.2467,-0.0277,0.219,1728.397,0.131028,-384.635375,-384.624593,-384.623649,-384.674061,35.998,-1753.5337399241,-1761.8783546061,-1771.361270614,-1641.9256166931 -gdb_52751,CC#CC(CC=O)C#N,2.46879,0.82157,0.63496,4.098,79.36,-0.2625,-0.042,0.2205,1702.661,0.120695,-400.741315,-400.730883,-400.729939,-400.779903,33.964,-1671.4078720401,-1679.0829346191,-1687.972854622,-1566.1156268941 -gdb_52752,CC#CC(NC=O)C#C,1.9545,1.01066,0.71853,3.7759,81.84,-0.252,0.0185,0.2705,1571.9091,0.120782,-400.705533,-400.695067,-400.694123,-400.743669,35.095,-1648.954345002,-1656.6080722751,-1665.497992278,-1543.378465788 -gdb_52753,CC#CC(OC=N)C#C,2.38484,0.88787,0.67018,3.3624,83.45,-0.2629,0.0007,0.2637,1655.5615,0.119941,-400.670674,-400.660148,-400.659204,-400.708866,35.027,-1627.0800087711,-1634.696085504,-1643.586005507,-1521.539270061 -gdb_52754,CC#CC(OC=N)C#N,2.41427,0.88747,0.67192,4.0725,78.61,-0.2799,-0.0193,0.2606,1631.2219,0.109402,-416.774334,-416.764126,-416.763182,-416.812449,33.104,-1543.5234203671,-1550.449864709,-1558.746788707,-1444.311737431 -gdb_52755,CC#CC(OC=O)C#C,1.85521,1.00822,0.67738,4.2817,79.06,-0.271,-0.0054,0.2655,1609.7296,0.107765,-420.574008,-420.563734,-420.562789,-420.6122,33.958,-1578.6921622721,-1585.577818529,-1593.8741150181,-1479.888987695 -gdb_52756,CC#CC(OC=O)C#N,1.91736,0.99094,0.67728,5.1156,74.08,-0.2898,-0.0265,0.2633,1588.3154,0.097237,-436.676651,-436.666704,-436.66576,-436.71466,32.032,-1494.4973972151,-1500.699068662,-1508.402996655,-1401.956762458 -gdb_52757,CC#CC(CC=O)C=O,2.34083,0.81385,0.62349,3.9274,80.24,-0.2533,-0.0458,0.2075,1740.7342,0.130795,-421.816151,-421.805279,-421.804335,-421.856009,34.963,-1730.2964541451,-1738.5839655081,-1748.066881516,-1619.16774779 -gdb_52758,CC#CC(NC=O)C=O,1.85841,1.0804,0.73703,2.8086,76.55,-0.2559,-0.0437,0.2122,1525.6679,0.121,-437.890433,-437.880156,-437.879212,-437.92865,33.685,-1628.304906339,-1636.0766053041,-1644.966525307,-1522.523831682 -gdb_52759,CC#CC(OC=N)C=O,2.19926,0.8917,0.65921,2.6414,79.6,-0.2529,-0.0475,0.2054,1668.6837,0.119756,-437.853182,-437.842568,-437.841624,-437.892609,34.057,-1604.9295685801,-1612.4897970121,-1621.3797170151,-1499.907779813 -gdb_52760,CC#CC(OC=O)C=O,2.90548,0.83539,0.67819,5.8715,73.83,-0.2649,-0.051,0.2139,1610.8278,0.107709,-457.756474,-457.746314,-457.74537,-457.794665,32.856,-1556.5153667031,-1563.471931477,-1571.768855475,-1457.455540945 -gdb_52761,CC#CC1(C)C(C)C1C,1.98905,1.08211,0.97542,0.176,96.21,-0.2215,0.0618,0.2833,1467.2609,0.202422,-351.136398,-351.124842,-351.123898,-351.174026,40.879,-2203.578174652,-2216.7690413411,-2229.809933379,-2051.4492852551 -gdb_52762,CC#CC1(C)C(C)C1O,2.04988,1.12426,0.99227,1.7322,88.97,-0.2322,0.0466,0.2788,1398.6446,0.178716,-387.061082,-387.049834,-387.04889,-387.097926,39.613,-2019.9834739591,-2031.5898804231,-2043.444780451,-1880.477555606 -gdb_52763,CC#CC1(C)C(C)N1C,2.08491,1.10351,0.98278,1.5557,93.12,-0.2108,0.0473,0.2581,1427.8902,0.190258,-367.170682,-367.159231,-367.158287,-367.208386,40.149,-2076.4875218641,-2088.8550967451,-2101.302992778,-1930.7836971181 -gdb_52764,CC#CC1(C)C(O)C1O,2.13423,1.15288,0.98541,2.1419,81.78,-0.2231,0.0427,0.2658,1347.709,0.155764,-422.984051,-422.973505,-422.972561,-423.020326,37.621,-1835.3125953311,-1845.5817801161,-1856.250688134,-1708.5645624571 -gdb_52765,CC#CC1(O)C(C)C1C,2.03682,1.06961,0.97631,1.6522,88.92,-0.2228,0.0425,0.2652,1430.4908,0.178585,-387.059127,-387.047846,-387.046902,-387.096817,39.715,-2018.756693864,-2030.342392531,-2042.197292559,-1879.781648125 -gdb_52766,CC#CC1(O)C(C)C1O,2.10489,1.10802,0.99009,2.377,81.67,-0.2316,0.0302,0.2618,1363.4529,0.154956,-422.982556,-422.971575,-422.970631,-423.019245,38.447,-1834.3744693761,-1844.370687746,-1855.0395957641,-1707.886225228 -gdb_52767,CC#CC1(O)C(O)C1O,2.18846,1.13363,0.98295,2.1421,74.5,-0.2223,0.0254,0.2477,1313.873,0.131942,-458.904892,-458.8946,-458.893656,-458.941059,36.521,-1649.3063775511,-1657.9572166251,-1667.4401326331,-1535.605511805 -gdb_52768,CC#CC1(C)C2CC1C2,3.35793,1.05437,0.89529,0.2774,93.04,-0.2353,0.0552,0.2905,1396.648,0.181832,-349.882003,-349.872673,-349.871728,-349.917249,34.87,-2044.285642511,-2057.0962387461,-2068.950511265,-1904.0329884481 -gdb_52769,CC#CC1(C)C2CC1O2,3.45545,1.04441,0.88674,2.2048,85.3,-0.2321,0.0439,0.276,1365.5508,0.157017,-385.798139,-385.78894,-385.787996,-385.833206,33.892,-1855.3269948861,-1866.4420618031,-1877.110969821,-1728.0769548121 -gdb_52770,CC#CC1(C)C2CN1C2,3.46426,1.06863,0.91122,1.7128,89.79,-0.2218,0.0377,0.2595,1362.2821,0.17006,-365.905902,-365.896674,-365.895729,-365.940791,34.144,-1910.6783087581,-1922.6637306581,-1933.925007172,-1776.5790079491 -gdb_52771,CC#CC1(O)C2CC1C2,3.5688,1.0474,0.90111,1.8517,85.76,-0.2396,0.0434,0.283,1356.2613,0.158157,-385.812365,-385.803304,-385.80236,-385.847419,33.698,-1864.25393792,-1875.4556010791,-1886.124509097,-1736.995740229 -gdb_52772,CC#CC1(O)C2CC1N2,3.61072,1.04085,0.89417,3.1659,82.24,-0.2324,0.0347,0.2671,1341.1282,0.14672,-401.84731,-401.838338,-401.837393,-401.882346,33.036,-1737.5780685811,-1747.9463997881,-1758.021684292,-1616.685949695 -gdb_52773,CC#CC1(O)C2CC1O2,3.64714,1.04142,0.893,3.9428,78.16,-0.235,0.0319,0.2669,1324.8045,0.133029,-421.720002,-421.710886,-421.709942,-421.755437,32.868,-1669.9620913041,-1679.3515084711,-1688.8344244791,-1556.057912642 -gdb_52774,CC#CC1(C)C2CCC12,2.42358,1.21467,0.93577,0.0801,92.24,-0.225,0.0614,0.2864,1367.0017,0.181316,-349.909599,-349.899887,-349.898943,-349.945355,35.712,-2061.6023808751,-2074.1732686721,-2086.0281687,-1921.6697564021 -gdb_52775,CC#CC1(C)C2CCN12,2.50946,1.22935,0.9508,1.8609,88.79,-0.219,0.0436,0.2626,1332.1535,0.169513,-365.949046,-365.939449,-365.938505,-365.984613,34.943,-1937.7515570541,-1949.5054281331,-1960.767332156,-1804.0777073471 -gdb_52776,CC#CC1(C)C2COC12,2.49966,1.21921,0.93682,1.5116,85.23,-0.2195,0.057,0.2765,1329.1315,0.157117,-385.822512,-385.813031,-385.812087,-385.857962,34.178,-1870.6212717431,-1881.5593811221,-1892.22828914,-1743.6115676161 -gdb_52777,CC#CC1(O)C2CCC12,2.50759,1.19907,0.93545,1.5997,84.91,-0.2266,0.0407,0.2673,1329.4764,0.157503,-385.830973,-385.821545,-385.820601,-385.866593,34.562,-1875.930625392,-1886.9019927481,-1897.570900766,-1749.0275977951 -gdb_52778,CC#CC1(O)C2COC12,2.595,1.20084,0.93532,0.9407,78.01,-0.2182,0.0344,0.2527,1292.6686,0.133419,-421.743304,-421.734141,-421.733196,-421.778711,32.949,-1684.5843060221,-1693.9442302661,-1703.4265187651,-1570.662557108 -gdb_52779,CC#CC1(C)CC(=N)O1,3.08205,0.93556,0.81569,3.3754,83.95,-0.2564,0.0225,0.2789,1476.102,0.145067,-401.933751,-401.923969,-401.923024,-401.971162,34.675,-1791.8205740501,-1801.6806229671,-1811.755907471,-1672.4187890391 -gdb_52780,CC#CC1(CC(=O)C1)C,3.45422,0.8391,0.76675,3.0522,85.82,-0.2369,-0.0205,0.2164,1552.4069,0.155727,-385.882389,-385.872318,-385.871374,-385.919144,35.916,-1908.1946281361,-1918.7625072051,-1929.431415223,-1782.0038232541 -gdb_52781,CC#CC1(C)CC(=O)N1,2.92527,0.93446,0.80195,4.1485,82.51,-0.2439,0.029,0.2729,1483.5221,0.145115,-401.954492,-401.944557,-401.943613,-401.991155,35.201,-1804.8357382191,-1814.5997782591,-1824.675690272,-1684.9645764761 -gdb_52782,CC#CC1(C)CC(=O)O1,3.09603,0.93676,0.81543,4.6439,78.5,-0.2616,0.0126,0.2742,1452.3527,0.133069,-421.838396,-421.828814,-421.82787,-421.874647,33.661,-1744.2553918501,-1753.3523898231,-1762.8353058311,-1630.8632605321 -gdb_52783,CC#CC1(CC(=O)C1)O,2.76437,0.95267,0.80675,3.6932,78.26,-0.239,-0.0218,0.2172,1456.7666,0.131822,-421.806855,-421.797006,-421.796062,-421.843693,34.822,-1724.4631304811,-1733.392583551,-1742.8754995591,-1611.439346946 -gdb_52784,CC#CC1(C)CC(C)C1,2.86527,0.85698,0.74719,0.098,96.11,-0.2354,0.0612,0.2967,1674.1194,0.203444,-351.136036,-351.125231,-351.124287,-351.173397,39.225,-2203.351016394,-2217.0131423421,-2230.05403438,-2051.0545820941 -gdb_52785,CC#CC1(C)CC(C)O1,2.44615,1.02668,0.82501,1.6337,88.46,-0.2404,0.039,0.2794,1516.8056,0.179255,-387.063991,-387.053352,-387.052408,-387.102576,37.704,-2021.8088976401,-2033.7974570851,-2045.652357113,-1883.3954724561 -gdb_52786,CC#CC1(C)CC(O)C1,2.97599,0.84616,0.74288,1.6214,88.32,-0.2386,0.0579,0.2965,1621.0174,0.180001,-387.060496,-387.050007,-387.049063,-387.097133,38.031,-2019.6157536851,-2031.6984394801,-2043.553339508,-1879.9799409691 -gdb_52787,CC#CC1(O)CC(C)C1,2.19372,1.12671,0.85445,1.7374,87.73,-0.2415,0.039,0.2805,1460.2509,0.179756,-387.060808,-387.050265,-387.049321,-387.097642,38.033,-2019.8115364931,-2031.8603368021,-2043.71523683,-1880.2993430501 -gdb_52788,CC#CC1(O)CC(O)C1,2.18206,1.20567,0.89084,2.5498,80.63,-0.2484,0.0272,0.2756,1367.2981,0.156354,-422.985421,-422.975308,-422.974364,-423.021299,36.694,-1836.172282661,-1846.713178843,-1857.382086861,-1709.175128714 -gdb_52789,CC#CC1(CN(C1)C)O,3.02653,0.89658,0.77988,1.4768,86.24,-0.2119,0.0373,0.2492,1566.548,0.167966,-403.094238,-403.083762,-403.082817,-403.131039,37.008,-1892.1849910191,-1903.386654178,-1914.647930692,-1759.029463746 -gdb_52790,CC#CC1(C)CC1(C)C,2.67914,0.99038,0.83665,0.1032,96.9,-0.2217,0.0618,0.2835,1534.3238,0.20211,-351.135743,-351.124316,-351.123371,-351.173563,41.129,-2203.167156257,-2216.4389716071,-2229.479236136,-2051.1587485881 -gdb_52791,CC#CC1(C)CC1(C)O,2.74817,0.9926,0.84113,1.3705,89.56,-0.2252,0.0557,0.2809,1482.8353,0.178239,-387.062476,-387.051294,-387.05035,-387.099629,40.102,-2020.8582215051,-2032.5060435631,-2044.360943591,-1881.5462034331 -gdb_52792,CC#CC1(C)NC1(C)C,2.75542,0.99061,0.83094,1.4805,93.31,-0.2248,0.0516,0.2764,1520.6422,0.190513,-367.178802,-367.167488,-367.166544,-367.21608,40.389,-2081.5828949441,-2094.0364385581,-2106.484334591,-1935.611751364 -gdb_52793,CC#CC1(C)OC1(C)C,2.82685,0.99341,0.82682,1.9202,89.44,-0.2404,0.0373,0.2778,1506.3836,0.177479,-387.066782,-387.055434,-387.05449,-387.103962,39.894,-2023.560275259,-2035.1039308231,-2046.958830851,-1884.2651999301 -gdb_52794,CC#CC1(O)CC1(C)C,2.81049,0.98281,0.84103,1.5017,89.95,-0.2246,0.0437,0.2684,1494.7767,0.178343,-387.060487,-387.049394,-387.04845,-387.097269,39.964,-2019.6101061041,-2031.3137764631,-2043.168676491,-1880.065282193 -gdb_52795,CC#CC1(O)CC1(C)O,2.86249,0.98323,0.84384,2.7118,82.36,-0.2272,0.0335,0.2606,1446.0241,0.154748,-422.987058,-422.97637,-422.975426,-423.023796,38.554,-1837.1995148941,-1847.379593401,-1858.0485014191,-1710.742018687 -gdb_52796,CC#CC1(C)CC1C#C,1.87423,1.27672,0.85684,0.7701,92,-0.2273,0.039,0.2663,1425.8221,0.155504,-348.691798,-348.681291,-348.680347,-348.728834,37.55,-1925.27291308,-1935.5678257341,-1946.236733752,-1799.5144618991 -gdb_52797,CC#CC1(C)CC1C#N,1.89066,1.2925,0.86731,4.0112,86.6,-0.2457,0.0209,0.2665,1391.2818,0.145342,-364.79993,-364.789833,-364.788888,-364.836372,35.369,-1844.5225449241,-1854.1855560151,-1864.260840519,-1724.7687273641 -gdb_52798,CC#CC1(C)NC1C#C,1.90643,1.26497,0.84715,1.6842,88.5,-0.2334,0.0287,0.2621,1417.9803,0.144044,-364.729139,-364.718801,-364.717857,-364.766543,36.608,-1800.100555305,-1809.612336727,-1819.68824874,-1680.9504014031 -gdb_52799,CC#CC1(C)NC1C#N,1.91891,1.28187,0.85668,4.6278,83.14,-0.253,0.0089,0.262,1383.899,0.133727,-380.835698,-380.825731,-380.824787,-380.872469,34.543,-1718.363115492,-1727.2185225001,-1736.701438508,-1605.1931223601 -gdb_52800,CC#CC1(C)OC1C#C,1.9269,1.27715,0.84655,2.1236,84.53,-0.2433,0.0141,0.2575,1399.0705,0.131121,-384.613343,-384.603047,-384.602103,-384.65068,35.957,-1739.708461636,-1748.3580456921,-1757.8409617,-1627.2538287641 -gdb_52801,CC#CC1(C)OC1C#N,1.93702,1.29846,0.85759,3.9241,79.34,-0.2636,-0.0071,0.2565,1363.3754,0.120761,-400.718029,-400.708101,-400.707157,-400.754756,33.925,-1656.7956974661,-1664.7870245811,-1673.676944584,-1550.335658071 -gdb_52802,CC#CC1(N)CC1C#N,1.9208,1.2838,0.8653,4.2414,83.12,-0.2483,0.0197,0.268,1369.9808,0.134616,-380.845103,-380.835198,-380.834253,-380.881378,34.803,-1724.264837637,-1733.1591502031,-1742.641438702,-1610.783600041 -gdb_52803,CC#CC1(O)CC1C#C,1.9124,1.27126,0.85194,1.5095,84.86,-0.2263,0.0305,0.2568,1387.4133,0.131823,-384.614663,-384.604485,-384.60354,-384.652144,36.296,-1740.5367735161,-1749.2604036341,-1758.742692133,-1628.1725019401 -gdb_52804,CC#CC1(O)CC1C#N,1.92735,1.29055,0.86332,3.1785,79.63,-0.2487,0.0135,0.2622,1351.1506,0.121621,-400.722608,-400.712846,-400.711902,-400.758999,34.113,-1659.669061177,-1667.7645547861,-1676.654474789,-1552.998178758 -gdb_52805,CC#CC1(C)CC1C=O,1.96233,1.1007,0.80524,3.3063,87.38,-0.2356,-0.0169,0.2187,1496.0046,0.155846,-385.873061,-385.862686,-385.861742,-385.909838,36.249,-1902.3412241841,-1912.7183405171,-1923.387248535,-1776.1642245001 -gdb_52806,CC#CC1(C)CN1C=O,2.05746,1.17352,0.83731,3.6899,83.62,-0.2449,0.0009,0.2458,1425.0611,0.144383,-401.924697,-401.914467,-401.913523,-401.961583,35.175,-1786.139107564,-1795.7180324491,-1805.793944462,-1666.4078803281 -gdb_52807,CC#CC1(C)NC1C=O,1.98345,1.11112,0.80845,3.2928,83.42,-0.2393,-0.0258,0.2135,1473.9718,0.144221,-401.91136,-401.9011,-401.900156,-401.948466,35.463,-1777.770020031,-1787.330119646,-1797.406031659,-1658.1768447751 -gdb_52808,CC#CC1(C)OC1C=O,2.00965,1.12037,0.8079,3.1877,79.74,-0.2527,-0.0386,0.2141,1454.9781,0.131266,-421.794126,-421.783928,-421.782984,-421.83103,34.825,-1716.4755684201,-1725.1860208491,-1734.668936857,-1603.4932004791 -gdb_52809,CC#CC1(O)CC1C=O,1.97639,1.1143,0.80852,2.9954,80.57,-0.2371,-0.0201,0.217,1449.1723,0.132038,-421.795225,-421.785176,-421.784232,-421.831703,35.041,-1717.1652008111,-1725.969152081,-1735.452068089,-1603.915514036 -gdb_52810,CC#CC1(C)CC2CC12,2.77704,1.08282,0.91469,0.0829,91.7,-0.2373,0.0586,0.2959,1399.8454,0.181105,-349.908246,-349.89858,-349.897636,-349.943612,35.846,-2060.7533611981,-2073.3531144091,-2085.208014437,-1920.576008215 -gdb_52811,CC#CC1(C)CC2CN12,2.84793,1.11388,0.94465,1.6895,88.4,-0.2269,0.0415,0.2684,1351.061,0.169382,-365.947985,-365.93847,-365.937526,-365.983101,35.027,-1937.0857700051,-1948.8910968221,-1960.153000845,-1803.1289137391 -gdb_52812,CC#CC1(C)CC2NC12,2.845,1.07567,0.91315,1.4026,88.72,-0.2239,0.0593,0.2832,1385.1588,0.169545,-365.944793,-365.935207,-365.934263,-365.980667,35.144,-1935.0827612771,-1946.8435349551,-1958.105438978,-1801.6015568331 -gdb_52813,CC#CC1(C)CC2OC12,2.8512,1.0863,0.91997,1.6248,84.63,-0.2351,0.0523,0.2874,1360.7427,0.156723,-385.829106,-385.819591,-385.818647,-385.865353,34.415,-1874.7590660891,-1885.6758401621,-1896.34474818,-1748.2494866351 -gdb_52814,CC#CC1(C)OC2CC12,2.91036,1.10501,0.93114,1.6582,84.62,-0.2297,0.0339,0.2636,1348.0169,0.156584,-385.826534,-385.817092,-385.816148,-385.861697,34.559,-1873.145112941,-1884.1076951711,-1894.776603189,-1745.9553137311 -gdb_52815,CC#CC1(O)CC2CC12,2.91478,1.07001,0.91617,1.576,84.51,-0.2426,0.0398,0.2823,1363.1343,0.157275,-385.832888,-385.823423,-385.822479,-385.868605,34.727,-1877.1323051271,-1888.08045465,-1898.749362668,-1750.290145903 -gdb_52816,CC#CC1(O)CC2NC12,2.96471,1.07313,0.91487,1.4437,81.47,-0.2271,0.0437,0.2709,1345.2532,0.145834,-401.86956,-401.86021,-401.859266,-401.905356,33.987,-1751.540143831,-1761.671276636,-1771.747188649,-1631.124931785 -gdb_52817,CC#CC1(O)CC2OC12,2.97449,1.08287,0.92154,1.3762,77.52,-0.2385,0.0368,0.2753,1320.9793,0.133031,-421.753429,-421.744165,-421.743221,-421.789073,33.252,-1690.9378346471,-1700.234380482,-1709.7172964901,-1577.164805366 -gdb_52818,CC#CC1(O)CN2CC12,2.99939,1.0681,0.90744,3.3313,80.68,-0.2326,0.0339,0.2666,1346.1776,0.145795,-401.86865,-401.859375,-401.85843,-401.903862,33.723,-1750.9691106411,-1761.147306621,-1771.222591125,-1630.187433339 -gdb_52819,CC#CC1(C)CC=CC1,3.32248,0.90763,0.88093,0.2093,92.69,-0.2382,0.0277,0.2658,1475.5532,0.181486,-349.950721,-349.940918,-349.939974,-349.986528,35.979,-2087.406805973,-2099.9205904511,-2111.775490479,-1947.5061844591 -gdb_52820,CC#CC1(C)CN=CO1,3.13712,0.99575,0.92414,2.2695,81.25,-0.2472,0.0227,0.2698,1368.4603,0.146276,-401.944464,-401.93497,-401.934025,-401.980641,33.331,-1798.543077967,-1808.5838494761,-1818.65913398,-1678.3669468501 -gdb_52821,CC#CC1(O)CC=CC1,3.50204,0.90467,0.88557,1.7407,85.67,-0.2387,0.0291,0.2678,1437.4216,0.157541,-385.876333,-385.8667,-385.865756,-385.912385,34.915,-1904.394433632,-1915.237161643,-1925.906069661,-1777.762489923 -gdb_52822,CC#CC1(C)CCC1=O,2.43871,1.00905,0.98791,2.6096,85.92,-0.2273,-0.0216,0.2057,1387.772,0.156005,-385.881841,-385.871525,-385.870581,-385.919331,35.86,-1907.8507532041,-1918.2648925681,-1928.933800586,-1782.1211674371 -gdb_52823,CC#CC1(C)CNC1=O,2.59773,1.00335,0.95364,3.4224,82.61,-0.2324,0.0286,0.2611,1379.1241,0.145601,-401.951833,-401.941722,-401.940778,-401.9888,34.978,-1803.1671917881,-1812.8207902441,-1822.896702257,-1683.4867927811 -gdb_52824,CC#CC1(C)COC1=N,2.65232,0.99505,0.94961,2.4827,82.43,-0.2508,0.0218,0.2726,1383.199,0.145669,-401.926385,-401.916544,-401.915599,-401.9625,34.422,-1787.198342756,-1797.0213686421,-1807.096653146,-1666.983306081 -gdb_52825,CC#CC1(C)COC1=O,2.66453,0.99852,0.94974,4.0686,77.65,-0.2514,0.0048,0.2563,1363.6205,0.133696,-421.831457,-421.821736,-421.820792,-421.867952,33.383,-1739.9011068991,-1748.9108811211,-1758.393797129,-1626.6620877771 -gdb_52826,CC#CC1(C)NCC1=O,2.64498,0.9998,0.93887,2.2091,82.77,-0.2333,-0.026,0.2073,1390.4603,0.144673,-401.918223,-401.908187,-401.907242,-401.954397,35.103,-1782.0766142981,-1791.7772759291,-1801.852560433,-1661.898600654 -gdb_52827,CC#CC1(C)OCC1=O,2.56908,1.01951,0.96979,1.3243,79.31,-0.2419,-0.0333,0.2086,1355.4729,0.131875,-421.800803,-421.790819,-421.789875,-421.837357,34.234,-1720.665446013,-1729.5101853681,-1738.993101376,-1607.4634499221 -gdb_52828,CC#CC1(N)CNC1=O,2.67632,0.99492,0.95678,3.2896,79.19,-0.2363,0.0197,0.2559,1358.6698,0.134882,-417.994767,-417.984821,-417.983877,-418.0315,34.423,-1681.5044918501,-1690.3724490381,-1699.8553650461,-1568.054629704 -gdb_52829,CC#CC1(N)COC1=N,2.72059,0.99072,0.95518,2.8098,79.07,-0.2472,0.0124,0.2596,1360.4818,0.13476,-417.969319,-417.959542,-417.958598,-418.005915,33.964,-1665.535642818,-1674.5096490271,-1683.992565035,-1551.9998119391 -gdb_52830,CC#CC1(N)COC1=O,2.73341,0.99374,0.95314,4.6145,74.3,-0.255,-0.0033,0.2518,1342.2613,0.122776,-437.873521,-437.863878,-437.862934,-437.910316,32.928,-1617.692474131,-1625.8620138021,-1634.751933805,-1511.0190816761 -gdb_52831,CC#CC1(O)CCC1=O,2.51578,1.01118,0.98658,2.6713,78.91,-0.2282,-0.0303,0.1979,1348.9819,0.132345,-421.804632,-421.794594,-421.79365,-421.841352,34.659,-1723.0681779741,-1731.8790318431,-1741.3619478511,-1609.970348377 -gdb_52832,CC#CC1(O)CNC1=N,2.68047,1.00072,0.96388,2.0806,80,-0.2361,0.0187,0.2548,1356.2828,0.133975,-417.967215,-417.957283,-417.956339,-418.003647,34.714,-1664.2153638821,-1673.092106196,-1682.5750222041,-1550.576621527 -gdb_52833,CC#CC1(O)CNC1=O,2.6742,1.00878,0.95271,2.7688,75.54,-0.2345,0.0107,0.2452,1340.4337,0.121971,-437.873517,-437.863703,-437.862759,-437.909555,33.735,-1617.6899640951,-1625.752199727,-1634.64211973,-1510.541547327 -gdb_52834,CC#CC1(O)COC1=N,2.72599,1.00421,0.95062,2.2458,75.46,-0.2581,0.0028,0.2609,1342.1978,0.121853,-437.848554,-437.83892,-437.837976,-437.884842,33.243,-1602.0254569281,-1610.20064418,-1619.0905641831,-1495.03391741 -gdb_52835,CC#CC1(O)COC1=O,2.72042,1.00997,0.95045,4.1197,70.8,-0.2549,-0.0126,0.2423,1322.7021,0.109897,-457.752269,-457.742784,-457.74184,-457.78864,32.209,-1553.8766913581,-1561.256824707,-1569.5537487051,-1453.67479922 -gdb_52836,CC#CC1(C)CCC1C,2.14932,1.08743,0.98531,0.2071,95,-0.2362,0.062,0.2982,1438.1235,0.2034,-351.135831,-351.124956,-351.124012,-351.173004,39.286,-2203.222377049,-2216.8405773671,-2229.881469405,-2050.8079710571 -gdb_52837,CC#CC1(C)CCC1O,2.18967,1.1187,1.01317,1.7909,87.71,-0.242,0.0492,0.2912,1371.3547,0.180266,-387.064573,-387.054161,-387.053217,-387.100637,37.797,-2022.1741078781,-2034.3051118661,-2046.160011894,-1882.1787325051 -gdb_52838,CC#CC1(C)COC1C,2.44325,1.05855,0.91361,1.9883,87.58,-0.2442,0.0494,0.2936,1427.7518,0.179537,-387.058677,-387.04797,-387.047026,-387.096671,37.517,-2018.4743148141,-2030.4202036471,-2042.275103675,-1879.6900318111 -gdb_52839,CC#CC1(C)OCC1C,2.30098,1.0974,0.9569,1.8405,87.71,-0.2414,0.0372,0.2786,1406.7471,0.179347,-387.058923,-387.048221,-387.047277,-387.096192,37.673,-2018.628682028,-2030.5777084061,-2042.432608434,-1879.389455 -gdb_52840,CC#CC1(C)OCC1O,2.32631,1.11042,0.98028,2.0541,81.11,-0.2405,0.0369,0.2774,1354.3357,0.15546,-422.979878,-422.969274,-422.96833,-423.017054,36.668,-1832.6940002741,-1842.926789537,-1853.595697555,-1706.511353009 -gdb_52841,CC#CC1(O)CCC1C,2.23127,1.0767,0.98556,1.7926,87.78,-0.2403,0.0389,0.2793,1400.6041,0.179765,-387.062848,-387.052211,-387.051267,-387.10014,38.134,-2021.091654853,-2033.0814693161,-2044.936369344,-1881.8668605321 -gdb_52842,CC#CC1(O)CCC1O,2.25266,1.12098,1.00382,2.4766,80.31,-0.2396,0.0301,0.2697,1334.1356,0.156621,-422.990152,-422.979974,-422.97903,-423.026464,36.64,-1839.1410277401,-1849.6411358371,-1860.3100438551,-1712.416212699 -gdb_52843,CC#CC1(O)COC1C,2.40599,1.06735,0.94573,3.0715,80.71,-0.2443,0.0287,0.2731,1377.0985,0.155668,-422.983794,-422.97329,-422.972346,-423.021507,36.493,-1835.1513255181,-1845.4468656811,-1856.1157736991,-1709.305650586 -gdb_52844,CC#CC1(C)CCC=C1,3.20087,0.91702,0.87855,0.1318,93.73,-0.2341,0.0227,0.2569,1484.3727,0.181528,-349.950103,-349.940182,-349.939238,-349.98607,36.113,-2087.0190054111,-2099.4587438271,-2111.313643855,-1947.218785337 -gdb_52845,CC#CC1(C)COC=N1,3.0925,0.99131,0.91744,1.611,81.32,-0.2485,0.0181,0.2665,1374.9258,0.146414,-401.940738,-401.931166,-401.930222,-401.977547,33.314,-1796.2049794331,-1806.1968052401,-1816.272717253,-1676.4254340041 -gdb_52846,CC#CC1(C)OCC=C1,2.88314,1.02614,0.93542,1.4594,86.74,-0.2379,0.0124,0.2503,1384.7891,0.156962,-385.870979,-385.861229,-385.860285,-385.906961,34.743,-1901.034750446,-1911.804059904,-1922.472967922,-1774.3588811071 -gdb_52847,CC#CC1(O)CCC=C1,2.76581,1.01869,0.92299,1.791,86.49,-0.2391,0.0139,0.253,1394.5973,0.1577,-385.875925,-385.866132,-385.865188,-385.912945,35,-1904.13840996,-1914.880736531,-1925.549644549,-1778.113894963 -gdb_52848,CC#CC1(CCCC1)C,2.23245,1.13691,0.95334,0.2335,93.64,-0.2384,0.0636,0.302,1424.608,0.205337,-351.158076,-351.147645,-351.146701,-351.19545,37.63,-2217.181314754,-2231.0781290681,-2244.119021106,-2064.8930380711 -gdb_52849,CC#CC1(C)CCCO1,2.39071,1.13323,0.96595,1.5751,86.75,-0.2414,0.0527,0.2942,1378.5985,0.181288,-387.081523,-387.071335,-387.070391,-387.118487,36.066,-2032.8103854281,-2045.0819514321,-2056.93685146,-1893.3797681551 -gdb_52850,CC#CC1(C)CCOC1,3.35117,0.88041,0.85013,1.5756,87.46,-0.239,0.0589,0.2979,1503.4471,0.181712,-387.077,-387.066904,-387.06596,-387.114119,35.824,-2029.9721622211,-2042.3014590531,-2054.156359081,-1890.6388088431 -gdb_52851,CC#CC1(C)COCO1,3.10106,0.96198,0.89437,1.7589,80.31,-0.2471,0.0397,0.2868,1414.677,0.157447,-423.003537,-422.993727,-422.992783,-423.040456,34.297,-1847.5402357051,-1858.2712671141,-1868.940175132,-1721.1963186271 -gdb_52852,CC#CC1(OCCO1)C,2.54361,1.14536,0.98645,1.63,79.62,-0.2449,0.0477,0.2926,1325.1604,0.157082,-423.007122,-422.997148,-422.996204,-423.044388,34.498,-1849.7898554701,-1860.417975403,-1871.086883421,-1723.6636840151 -gdb_52853,CC#CC1(CCCC1)O,2.3289,1.11316,0.94891,1.7931,86.4,-0.2434,0.0404,0.2838,1392.2459,0.181639,-387.083674,-387.073444,-387.0725,-387.120868,36.5,-2034.160157287,-2046.4053679131,-2058.260267941,-1894.873867084 -gdb_52854,CC#CC1(O)CCOC1,3.54424,0.87918,0.85454,2.9942,80.72,-0.2412,0.0393,0.2805,1464.1636,0.157746,-423.00249,-422.992636,-422.991691,-423.039312,34.745,-1846.8832337821,-1857.586654795,-1868.2549353041,-1720.478448331 -gdb_52855,CC#CC1(CC1)CC#C,1.83481,1.2168,0.82174,0.6757,90.38,-0.2296,0.0481,0.2777,1469.6775,0.155918,-348.686313,-348.67594,-348.674996,-348.723604,36.86,-1921.831026215,-1932.2100250751,-1942.878933093,-1796.2325898291 -gdb_52856,CC#CC1(CC#C)CN1,1.82154,1.26088,0.83145,2.1511,86.83,-0.2315,0.039,0.2705,1434.5182,0.144705,-364.727364,-364.717147,-364.716203,-364.764569,35.919,-1798.9867268301,-1808.5744368411,-1818.650348854,-1679.7116986371 -gdb_52857,CC#CC1(CC#C)CO1,1.84929,1.25925,0.83349,2.1895,82.91,-0.2483,0.0283,0.2766,1417.3085,0.131748,-384.606916,-384.596801,-384.595857,-384.644113,35.179,-1735.6754612931,-1744.4386244781,-1753.921540486,-1623.1329771611 -gdb_52858,CC#CC1(CC1)CC#N,1.8383,1.22941,0.82606,3.9176,85.56,-0.2421,0.0299,0.272,1439.5906,0.145764,-364.79503,-364.785065,-364.784121,-364.831831,34.721,-1841.4477508241,-1851.1935931031,-1861.269505116,-1721.9192089951 -gdb_52859,CC#CC1(CC#N)CN1,1.83086,1.27311,0.83662,4.7326,82.09,-0.2448,0.0242,0.269,1403.9162,0.134511,-380.836063,-380.826243,-380.825299,-380.872886,33.792,-1718.5921562771,-1727.5398071081,-1737.022723116,-1605.4547936131 -gdb_52860,CC#CC1(CC#N)CO1,1.8515,1.27568,0.83796,4.7615,78.23,-0.2616,0.013,0.2746,1387.0884,0.121497,-400.714543,-400.704824,-400.703879,-400.751201,33.089,-1654.6082010921,-1662.730677588,-1671.619970082,-1548.1048635761 -gdb_52861,CC#CC1(CC1)C#CC,2.17093,0.89479,0.67236,0.0696,96.02,-0.2178,0.0415,0.2593,1742.5493,0.155866,-348.697198,-348.686251,-348.685306,-348.736839,37.112,-1928.6614616801,-1938.6802703741,-1949.348550883,-1804.537671444 -gdb_52862,CC#CC1(CN1)C#CC,2.17613,0.90377,0.67471,1.7042,92.75,-0.2247,0.0252,0.2499,1717.4066,0.144593,-364.735425,-364.724649,-364.723704,-364.775082,36.144,-1804.0450768791,-1813.2820093591,-1823.357293863,-1686.3087007541 -gdb_52863,CC#CC1(CO1)C#CC,2.17979,0.91021,0.67618,2.1366,88.82,-0.2417,0.0099,0.2516,1698.0901,0.131584,-384.615697,-384.604974,-384.60403,-384.658601,35.435,-1741.1856178221,-1749.5672555351,-1759.050171543,-1632.224327553 -gdb_52864,CC#CC1(CC1)C(=O)C,2.59277,1.0834,0.82031,2.8857,86.55,-0.2359,-0.0114,0.2246,1440.1366,0.15594,-385.884238,-385.873873,-385.872929,-385.921696,36.274,-1909.354892277,-1919.7382837001,-1930.407191718,-1783.6052262221 -gdb_52865,CC#CC1(CC1)C(=O)N,2.70461,1.08478,0.82804,3.6864,83.09,-0.2379,0.0305,0.2685,1408.5507,0.145846,-401.957396,-401.947237,-401.946293,-401.994223,35.821,-1806.6580243551,-1816.2815023791,-1826.357414392,-1686.8897740881 -gdb_52866,CC#CC1(CN1)C(C)=O,2.59164,1.09116,0.82458,4.3435,82.97,-0.2346,-0.0201,0.2145,1418.4939,0.144502,-401.91801,-401.907751,-401.906807,-401.955226,35.439,-1781.942954881,-1791.5036820051,-1801.579594018,-1662.418805615 -gdb_52867,CC#CC1(CN1)C(N)=O,2.71744,1.06572,0.83983,3.023,78.96,-0.2325,0.0201,0.2526,1398.2987,0.134817,-417.992458,-417.982665,-417.981721,-418.028376,34.63,-1680.0555735691,-1689.0195396341,-1698.502455642,-1566.094291588 -gdb_52868,CC#CC1(CO1)C(C)=O,2.74667,1.05155,0.83027,1.5933,79,-0.2443,-0.0254,0.2189,1422.8767,0.131479,-421.796838,-421.786608,-421.785664,-421.833926,34.807,-1718.1773728281,-1726.8677449691,-1736.350660977,-1605.3104665431 -gdb_52869,CC#CC1(CO1)C(N)=O,2.74244,1.0678,0.8434,1.8026,75.1,-0.2437,0.0064,0.2501,1381.4324,0.12177,-437.870938,-437.86121,-437.860266,-437.90688,34.014,-1616.0716183841,-1624.1878197901,-1633.0777397931,-1508.8629607521 -gdb_52870,CC#CC1(CC1)C(C)C,2.49724,0.99621,0.81615,0.1375,95.59,-0.2249,0.0621,0.287,1557.8213,0.203176,-351.129421,-351.118393,-351.117449,-351.166931,39.968,-2199.200044359,-2212.7222358001,-2225.763127838,-2046.9971089 -gdb_52871,CC#CC1(CC1)C(C)O,2.57915,1.0061,0.81175,1.4639,88.65,-0.2278,0.0536,0.2814,1505.388,0.179567,-387.058675,-387.047856,-387.046911,-387.097494,38.794,-2018.4730597961,-2030.3486676211,-2042.20294014,-1880.2064717181 -gdb_52872,CC#CC1(CN1)C(C)C,1.98039,1.13426,0.9173,1.8207,91.9,-0.2266,0.0442,0.2707,1459.8556,0.191736,-367.175251,-367.164249,-367.163305,-367.21331,39.139,-2079.354610485,-2092.0039369071,-2104.45183294,-1933.873551434 -gdb_52873,CC#CC1(CN1)C(C)O,2.00833,1.15804,0.92419,2.931,84.94,-0.2331,0.0334,0.2665,1406.8713,0.168315,-403.100972,-403.090274,-403.08933,-403.138145,37.854,-1896.4106366251,-1907.4729927861,-1918.734896809,-1763.4885427001 -gdb_52874,CC#CC1(CO1)C(C)C,1.99857,1.13795,0.91846,1.9462,87.87,-0.2444,0.0338,0.2782,1442.4018,0.17878,-387.055594,-387.044677,-387.043732,-387.093305,38.444,-2016.539704567,-2028.35381651,-2040.208089029,-1877.577836517 -gdb_52875,CC#CC1(CO1)C(C)O,2.03427,1.1609,0.92554,2.1796,80.96,-0.2501,0.0241,0.2742,1388.963,0.155375,-422.980878,-422.970283,-422.969339,-423.01786,37.141,-1833.3215092741,-1843.5599461181,-1854.228854136,-1707.017125263 -gdb_52876,CC#CC1(CC1)C2CC2,1.98939,1.26584,0.88677,0.2801,92.36,-0.2225,0.0578,0.2803,1420.2098,0.18097,-349.90757,-349.897593,-349.896649,-349.944627,36.263,-2060.3291651141,-2072.733763026,-2084.588663054,-1921.2129298501 -gdb_52877,CC#CC1(CC1)C1CO1,2.91913,0.97835,0.8097,1.8119,85.46,-0.2314,0.0504,0.2817,1473.5639,0.15717,-385.831536,-385.821832,-385.820888,-385.868365,34.44,-1876.2839129591,-1887.0820878311,-1897.750995849,-1750.1395437431 -gdb_52878,CC#CC1(CC1)N2CC2,2.13186,1.27214,0.91614,1.4333,89.67,-0.2289,0.0482,0.2771,1368.5101,0.169094,-365.942753,-365.932975,-365.932031,-365.980024,35.29,-1933.802642917,-1945.4429348671,-1956.70483889,-1801.1980685461 -gdb_52879,CC#CC1(CN1)C1CC1,2.85799,0.99617,0.816,1.7788,89.26,-0.2264,0.0446,0.271,1487.7274,0.169985,-365.950188,-365.940412,-365.939468,-365.986766,35.205,-1938.4681723321,-1950.1097193,-1961.371623323,-1805.4287342241 -gdb_52880,CC#CC1(CN1)C1CN1,2.03555,1.28875,0.89575,3.1918,85.43,-0.2329,0.0314,0.2644,1364.9863,0.158738,-381.98983,-381.980178,-381.979234,-382.026273,34.27,-1814.739712766,-1825.5698905971,-1836.238798615,-1687.9929349101 -gdb_52881,CC#CC1(CN1)C1CO1,2.86435,1.00372,0.8152,3.5035,82.02,-0.2322,0.0361,0.2683,1444.0854,0.14592,-401.870223,-401.860666,-401.859722,-401.906696,33.497,-1751.956182298,-1761.95742074,-1772.033332753,-1631.9657938451 -gdb_52882,CC#CC1(CO1)C1CC1,2.93029,0.99852,0.8197,1.8903,85.27,-0.2441,0.0341,0.2782,1468.2191,0.157046,-385.83064,-385.82098,-385.820035,-385.866841,34.483,-1875.7216648951,-1886.5474501631,-1897.215730672,-1749.1832200271 -gdb_52883,CC#CC1(CO1)C1CN1,2.98909,1.0017,0.82467,2.2612,81.67,-0.2421,0.025,0.2671,1440.5055,0.146017,-401.86991,-401.860424,-401.85948,-401.905946,33.422,-1751.7597719811,-1761.8055635621,-1771.881475575,-1631.495162095 -gdb_52884,CC#CC1(CO1)C1CO1,2.91589,1.00061,0.81454,3.4534,77.98,-0.2508,0.0255,0.2763,1431.121,0.13298,-421.750113,-421.740651,-421.739706,-421.7867,32.775,-1688.8570148031,-1698.0293138561,-1707.5116023551,-1575.6757265091 -gdb_52885,CC#CC1(CC1C)C#C,1.92919,1.2079,0.84368,1.0437,93.01,-0.2241,0.0367,0.2608,1452.5363,0.155469,-348.689884,-348.679332,-348.678388,-348.726343,37.697,-1924.071860854,-1934.3385356031,-1945.007443621,-1797.95133698 -gdb_52886,CC#CC1(CC1C)C#N,1.94982,1.20576,0.84601,4.5922,87.41,-0.2474,0.0173,0.2647,1426.9159,0.145287,-364.797937,-364.787751,-364.786807,-364.834516,35.485,-1843.2719194871,-1852.8790822771,-1862.95499429,-1723.6040706601 -gdb_52887,CC#CC1(CC1N)C#N,1.99826,1.21187,0.85597,5.1501,83.87,-0.2448,0.0134,0.2582,1390.7364,0.134176,-380.838686,-380.828519,-380.827575,-380.875514,35.176,-1720.2381123841,-1728.968017592,-1738.4509336,-1607.1038872651 -gdb_52888,CC#CC1(CC1O)C#C,2.03593,1.21247,0.85907,1.5934,85.79,-0.2318,0.0264,0.2581,1387.5655,0.131609,-384.612318,-384.602049,-384.601104,-384.648225,36.524,-1739.0652649111,-1747.7317917101,-1757.214080209,-1625.7132941691 -gdb_52889,CC#CC1(CC1O)C#N,2.04762,1.21202,0.86099,4.3336,80.37,-0.2569,0.0067,0.2636,1362.8367,0.121436,-400.719074,-400.709184,-400.70824,-400.755031,34.315,-1657.451444371,-1665.4666168281,-1674.356536831,-1550.508223046 -gdb_52890,CC#CC1(CN1C)C#C,2.00275,1.22736,0.86141,1.9546,89.98,-0.2251,0.0204,0.2456,1409.5996,0.14348,-364.718695,-364.708298,-364.707354,-364.755492,36.712,-1793.5468513091,-1803.0216097001,-1813.097521713,-1674.0157994441 -gdb_52891,CC#CC1(CN1C)C#N,2.02483,1.22274,0.86372,5.3252,84.36,-0.2463,0.0006,0.2469,1385.4882,0.133335,-380.825228,-380.815237,-380.814293,-380.861304,34.553,-1711.793096262,-1720.6334430541,-1730.116359062,-1598.1869843751 -gdb_52892,CC#CC1(NC1C)C#C,1.94934,1.2175,0.83802,0.9611,89.82,-0.2312,0.0198,0.251,1437.6322,0.144053,-364.730603,-364.720217,-364.719273,-364.766839,36.797,-1801.019228481,-1810.500889471,-1820.576801484,-1681.1361440671 -gdb_52893,CC#CC1(NC1C)C#N,1.97118,1.21308,0.8403,3.4472,84.4,-0.2549,-0.0009,0.254,1413.1334,0.133784,-380.836652,-380.826624,-380.825679,-380.872959,34.642,-1718.961759078,-1727.778888037,-1737.261176536,-1605.50060177 -gdb_52894,CC#CC1(OC1C)C#C,1.94513,1.23722,0.83782,2.156,85.86,-0.2472,0.0043,0.2516,1419.5932,0.131083,-384.612167,-384.601866,-384.600922,-384.64838,36.099,-1738.970511052,-1747.616957563,-1757.099873571,-1625.810558064 -gdb_52895,CC#CC1(OC1C)C#N,1.96532,1.23313,0.83951,4.7701,80.47,-0.2687,-0.0168,0.2519,1395.8086,0.120794,-400.716869,-400.706923,-400.705978,-400.753127,33.987,-1656.067787026,-1664.0478189791,-1672.937111473,-1549.31344591 -gdb_52896,CC#CC1(CC1C)C=O,1.82782,1.27637,0.85805,3.1427,87.51,-0.2372,-0.0147,0.2225,1426.0168,0.155891,-385.873586,-385.863186,-385.862242,-385.910698,36.167,-1902.6706664091,-1913.0320950171,-1923.701003035,-1776.7038822401 -gdb_52897,CC#CC1(CC1O)C=O,1.86109,1.30925,0.87547,2.3153,80.44,-0.2461,-0.0221,0.224,1359.2148,0.132095,-421.795125,-421.785057,-421.784113,-421.831272,34.969,-1717.1024499111,-1725.8944785101,-1735.377394518,-1603.6450576571 -gdb_52898,CC#CC1(CN1C)C=O,1.90139,1.29187,0.8698,3.276,83.96,-0.2332,-0.0233,0.2099,1387.8071,0.143808,-401.903131,-401.89283,-401.891886,-401.940017,35.37,-1772.60624847,-1782.1406202161,-1792.216532229,-1652.8750212341 -gdb_52899,CC#CC1(NC1C)C=O,2.27632,1.09217,0.81297,2.6455,84.14,-0.2429,-0.0368,0.206,1453.5223,0.144619,-401.917734,-401.907523,-401.906579,-401.954125,35.248,-1781.769762397,-1791.3606099531,-1801.436521966,-1661.727918206 -gdb_52900,CC#CC1(OC1C)C=O,1.86907,1.28458,0.85205,2.7526,80.04,-0.2499,-0.0366,0.2133,1395.5342,0.131369,-421.794811,-421.784613,-421.783668,-421.831413,34.751,-1716.9054120851,-1725.615864514,-1735.098153013,-1603.733536426 -gdb_52901,CC#CC1(CC1)NC=O,2.3222,1.05371,0.8444,3.4455,83.02,-0.2364,0.0233,0.2598,1441.1145,0.145556,-401.934688,-401.924665,-401.923721,-401.972153,34.786,-1792.4085499831,-1802.1173692311,-1812.193281244,-1673.0406504581 -gdb_52902,CC#CC1(CC1)OC=N,2.03694,1.11578,0.78543,3.8012,84.54,-0.2413,0.0221,0.2635,1493.1456,0.14476,-401.904949,-401.894855,-401.893911,-401.942188,34.84,-1773.7470598321,-1783.4113259411,-1793.487237954,-1654.2373432731 -gdb_52903,CC#CC1(CC1)OC=O,2.03971,1.11245,0.78353,4.3311,79.64,-0.2478,0.0043,0.2521,1471.8041,0.132499,-421.807841,-421.797944,-421.797,-421.844688,33.868,-1725.0818543551,-1733.9811869931,-1743.4641030011,-1612.0637184011 -gdb_52904,CC#CC1(CC1)CC=O,2.03049,1.0404,0.7585,2.9559,86.06,-0.2313,-0.0183,0.213,1544.3664,0.155907,-385.865347,-385.854993,-385.854049,-385.902709,35.688,-1897.5006197581,-1907.8909137801,-1918.559821798,-1771.6907128391 -gdb_52905,CC#CC1(CC=O)CN1,1.72171,1.2351,0.78798,3.4642,82.37,-0.2338,-0.0193,0.2145,1475.6258,0.144642,-401.907084,-401.896869,-401.895925,-401.944619,34.764,-1775.0867915471,-1784.6751290671,-1794.75104108,-1655.7628176521 -gdb_52906,CC#CC1(CC=O)CO1,1.73199,1.24454,0.79028,2.8604,78.44,-0.2472,-0.0258,0.2215,1456.2685,0.131619,-421.786483,-421.776348,-421.775404,-421.8241,34.074,-1711.679517133,-1720.4295026291,-1729.912418637,-1599.1445631091 -gdb_52907,CC#CC1(CCC1)C#C,2.45922,1.06266,0.84518,0.8059,91.37,-0.2408,0.0384,0.2792,1453.6098,0.156654,-348.685422,-348.675365,-348.674421,-348.722561,36.035,-1921.2719156961,-1931.8492074001,-1942.518115418,-1795.578097942 -gdb_52908,CC#CC1(CCC1)C#N,2.50338,1.06039,0.84919,4.2891,86.06,-0.2601,0.0197,0.2799,1428.4163,0.146473,-364.793707,-364.78403,-364.783086,-364.830209,33.889,-1840.617556417,-1850.5441212881,-1860.620033301,-1720.9013893971 -gdb_52909,CC#CC1(CCN1)C#N,2.16659,1.19887,0.87938,5.2531,82.34,-0.2482,0.0008,0.249,1366.6337,0.135156,-380.831063,-380.821517,-380.820573,-380.867432,33.141,-1715.454611277,-1724.574199574,-1734.057115582,-1602.0323595271 -gdb_52910,CC#CC1(CCO1)C#C,2.33054,1.1403,0.87027,1.9416,84.56,-0.2487,0.0036,0.2522,1389.6477,0.132535,-384.603657,-384.593755,-384.592811,-384.640651,34.327,-1733.6304094621,-1742.5272320641,-1752.010148072,-1620.9605410031 -gdb_52911,CC#CC1(CCO1)C#N,2.40542,1.12681,0.87226,4.6195,79.28,-0.2711,-0.0165,0.2546,1367.2187,0.122244,-400.709355,-400.699841,-400.698897,-400.745712,32.306,-1651.3526844001,-1659.6038002411,-1668.493720244,-1544.6604666751 -gdb_52912,CC#CC1(CNC1)C#N,2.16889,1.17746,0.86801,3.2941,82.32,-0.2446,0.0131,0.2577,1378.3674,0.135244,-380.829242,-380.819661,-380.818716,-380.86643,33.011,-1714.3119173881,-1723.4095428701,-1732.891831369,-1601.403595509 -gdb_52913,CC#CC1(COC1)C#C,2.2609,1.12635,0.8492,1.8284,83.53,-0.2516,0.0252,0.2768,1403.7155,0.132724,-384.601781,-384.591814,-384.590869,-384.639508,34.205,-1732.4532025781,-1741.3092370951,-1750.791525594,-1620.243298216 -gdb_52914,CC#CC1(COC1)C#N,2.31533,1.11753,0.85177,3.9694,78.39,-0.271,0.0046,0.2755,1380.0141,0.122426,-400.70801,-400.698393,-400.697448,-400.745973,32.127,-1650.5086847951,-1658.6951672091,-1667.584459703,-1544.824246524 -gdb_52915,CC#CC1(CCC1)C=O,2.73442,0.99763,0.83986,2.7496,86.37,-0.2399,-0.0239,0.216,1455.5784,0.156811,-385.868781,-385.858782,-385.857838,-385.906,34.73,-1899.6554856641,-1910.2685453811,-1920.937453399,-1773.7558449581 -gdb_52916,CC#CC1(CCO1)C=O,2.54066,1.06674,0.86525,2.6239,79.63,-0.2407,-0.0357,0.2051,1393.8524,0.132689,-421.787204,-421.777354,-421.77641,-421.824737,33.161,-1712.131951122,-1721.0607766831,-1730.543692691,-1599.5442863421 -gdb_52917,CC#CC1(COC1)C=O,2.59836,1.02954,0.8392,3.6799,78.88,-0.25,-0.035,0.215,1412.8089,0.132936,-421.783926,-421.774088,-421.773143,-421.822114,32.913,-1710.0749766201,-1719.0113322891,-1728.493620788,-1597.8983302351 -gdb_52918,CC#CC12C3C4C(C13)N24,5.80713,0.92987,0.90952,1.8806,84.57,-0.218,0.0199,0.2379,1327.6529,0.123119,-363.463358,-363.455506,-363.454562,-363.497139,29.028,-1633.6632056901,-1642.9578689981,-1651.847789001,-1525.6105484531 -gdb_52919,CC#CC12C3C4C1N4C23,6.03015,0.9065,0.88775,2.0813,84.32,-0.2054,0.0285,0.2338,1347.4743,0.123233,-363.463513,-363.455644,-363.4547,-363.497806,28.943,-1633.760469585,-1643.0444652401,-1651.934385243,-1526.0290969561 -gdb_52920,CC#CC12C3C4C3C1C24,5.78275,0.90868,0.88968,0.0378,88.37,-0.2054,0.0393,0.2447,1366.1741,0.134791,-347.420867,-347.412884,-347.411939,-347.454768,29.996,-1755.603892115,-1765.7055319971,-1775.187820496,-1641.2491619911 -gdb_52921,CC#CC12C3C4C3N1C24,6.00391,0.92045,0.90052,1.8348,84.21,-0.2105,0.0228,0.2333,1336.9888,0.123114,-363.462568,-363.454699,-363.453755,-363.496709,29.042,-1633.16747358,-1642.4514692351,-1651.341389238,-1525.3407195831 -gdb_52922,CC#CC12C3CC1CC23,4.2926,0.91814,0.88923,0.1762,92.88,-0.2107,0.045,0.2557,1418.1778,0.159731,-348.68771,-348.67933,-348.678386,-348.722519,31.372,-1922.707656288,-1934.3372805851,-1945.006188603,-1795.551742564 -gdb_52923,CC#CC12C3CC1CN23,4.46728,0.92837,0.9013,1.8071,88.8,-0.2225,0.0314,0.2539,1387.3655,0.147965,-364.724572,-364.716339,-364.715395,-364.759138,30.496,-1797.2347217021,-1808.0674095691,-1818.143321582,-1676.3036972581 -gdb_52924,CC#CC12C3CC1OC23,4.56002,0.90897,0.88053,1.8852,84.73,-0.2187,0.0336,0.2522,1388.1211,0.135373,-384.599522,-384.591365,-384.59042,-384.634251,30.011,-1731.035659747,-1741.0274855541,-1750.509774053,-1616.9444834031 -gdb_52925,CC#CC12C3CN1CC23,4.42347,0.93652,0.91334,1.6753,89.14,-0.2207,0.0279,0.2486,1375.6318,0.147943,-364.714283,-364.706048,-364.705104,-364.748775,30.543,-1790.7782816011,-1801.6097144501,-1811.685626463,-1669.8008214911 -gdb_52926,CC#CC12CC(C)(C1)C2,5.78174,0.74484,0.74484,0.0092,95.88,-0.2376,0.0556,0.2932,1655.7843,0.181526,-349.897382,-349.88788,-349.886936,-349.933111,35.293,-2053.936103422,-2066.6387681091,-2078.493668137,-1913.9865362061 -gdb_52927,CC#CC12CC(C)(C1)O2,5.84132,0.77247,0.77207,1.7222,88.49,-0.229,0.0281,0.2571,1582.7862,0.156592,-385.81156,-385.802116,-385.801172,-385.847332,34.481,-1863.7487931751,-1874.7101203871,-1885.379028405,-1736.9411469461 -gdb_52928,CC#CC12CC(O)(C1)C2,5.88849,0.74924,0.74872,1.4143,87.91,-0.2362,0.0528,0.2889,1587.4197,0.158011,-385.823913,-385.814692,-385.813747,-385.861035,34.112,-1871.5004118521,-1882.6016735711,-1893.26995408,-1745.5399027731 -gdb_52929,CC#CC12CC(C1)C2=O,3.37622,0.97666,0.8611,2.8871,85.2,-0.2293,0.0106,0.2399,1396.5041,0.135037,-384.63856,-384.629869,-384.628925,-384.674008,31.284,-1755.532356089,-1765.1890920901,-1774.672008098,-1641.8923587161 -gdb_52930,CC#CC12CC(N1)C2=O,3.40741,0.98171,0.86397,3.5538,82.02,-0.2379,-0.0034,0.2344,1375.9955,0.123009,-400.665167,-400.65653,-400.655586,-400.700469,30.793,-1623.6243167081,-1632.425757942,-1641.315677945,-1516.2700769881 -gdb_52931,CC#CC12CC(O1)C2=O,3.42478,0.98947,0.86787,2.9141,78.66,-0.2434,-0.0155,0.228,1356.4933,0.109902,-420.543734,-420.535067,-420.534123,-420.579655,30.451,-1559.694954806,-1567.5890180261,-1575.8859420241,-1459.4667072901 -gdb_52932,CC#CC12CC(C1)C2C,3.01448,0.9808,0.84975,0.3428,94.68,-0.2377,0.0528,0.2905,1480.5379,0.182018,-349.890328,-349.880909,-349.879965,-349.926311,34.848,-2049.5096549361,-2062.2644028701,-2074.119302898,-1909.7194750061 -gdb_52933,CC#CC12CC(C1)C2O,3.1399,0.97383,0.85232,1.4246,87.38,-0.2326,0.0476,0.2802,1436.5361,0.158391,-385.817414,-385.808271,-385.807326,-385.853027,33.696,-1867.422230861,-1878.5724382821,-1889.240718791,-1740.5148107011 -gdb_52934,CC#CC12CC(C1)N2C,3.17537,1.00443,0.87807,1.227,91.54,-0.2112,0.038,0.2492,1427.2131,0.169641,-365.913849,-365.904513,-365.903569,-365.949652,34.35,-1915.6651227811,-1927.5827737091,-1938.844677732,-1782.1393651981 -gdb_52935,CC#CC12CC(N1)C2O,3.2517,0.98747,0.86567,2.3618,84.11,-0.2358,0.0325,0.2683,1401.5004,0.147384,-401.856521,-401.847784,-401.84684,-401.89165,32.363,-1743.3580539801,-1753.8738498021,-1763.949761815,-1622.5242934311 -gdb_52936,CC#CC12CC(O1)C2C,3.12065,1.00792,0.87041,1.9515,87.23,-0.2326,0.0245,0.2571,1421.0672,0.157125,-385.804162,-385.794874,-385.79393,-385.839913,33.901,-1859.1064815931,-1870.1657002091,-1880.834608227,-1732.2856576751 -gdb_52937,CC#CC12CC(O1)C2O,3.28179,1.00227,0.87551,1.8735,80.3,-0.2413,0.0164,0.2578,1374.4726,0.134131,-421.733503,-421.724756,-421.723812,-421.76866,32.08,-1678.4340903131,-1688.0550583011,-1697.5379743091,-1564.3554641491 -gdb_52938,CC#CC12CN(C1)C2C,3.16686,0.95986,0.8383,2.2257,90.36,-0.2333,0.0442,0.2775,1474.8772,0.170437,-365.915007,-365.905688,-365.904744,-365.951017,34.04,-1916.391778203,-1928.3200967841,-1939.582000807,-1782.995914983 -gdb_52939,CC#CC12CC(C1)C=C2,4.61382,0.92056,0.87378,0.2754,90.73,-0.224,0.0138,0.2379,1410.9484,0.159473,-348.700479,-348.692055,-348.691111,-348.735711,31.987,-1930.720318709,-1942.3223326101,-1952.991240628,-1803.829841292 -gdb_52940,CC#CC12CC(O1)C=C2,4.79212,0.94394,0.89401,1.7829,82.91,-0.2348,-0.001,0.2337,1356.4053,0.134945,-384.615198,-384.606949,-384.606004,-384.649995,30.778,-1740.8724908311,-1750.8065858101,-1760.288874309,-1626.8239850991 -gdb_52941,CC#CC12CC(C1)CC2,4.3734,0.89248,0.84836,0.1246,93.13,-0.2354,0.0557,0.2912,1476.2806,0.184019,-349.931904,-349.923215,-349.922271,-349.96645,33.12,-2075.59896912,-2088.8117986241,-2100.666698652,-1934.9070587571 -gdb_52942,CC#CC12CC(C1)CO2,4.51761,0.92035,0.87516,1.5231,86.11,-0.2292,0.0427,0.2719,1413.837,0.15941,-385.846111,-385.837628,-385.836684,-385.880967,31.801,-1885.4298566341,-1896.9942199951,-1907.663128013,-1758.0474121611 -gdb_52943,CC#CC12CC(C1)OC2,4.55997,0.89456,0.85346,1.9127,85.62,-0.2377,0.0471,0.2848,1428.1095,0.159664,-385.847558,-385.839058,-385.838114,-385.8826,31.763,-1886.3378621571,-1897.8915578651,-1908.560465883,-1759.0721343581 -gdb_52944,CC#CC12CC(CC1)O2,4.5505,0.91444,0.8689,1.6538,85.69,-0.2389,0.0305,0.2694,1420.6224,0.159434,-385.851283,-385.842716,-385.841772,-385.886227,31.963,-1888.6753331821,-1900.1869857871,-1910.855893805,-1761.3481095011 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-gdb_53241,CC#CC1CC(C1)C#C,6.57782,0.6374,0.6322,0.9006,93.05,-0.2399,0.0407,0.2805,1814.3472,0.157135,-348.689737,-348.679779,-348.678835,-348.726676,35.415,-1923.979617031,-1934.6190321261,-1945.287940144,-1798.1602974771 -gdb_53242,CC#CC1CC(C1)C#N,6.75774,0.6362,0.6292,4.4494,87.4,-0.2537,0.023,0.2767,1786.168,0.146942,-364.798138,-364.788548,-364.787604,-364.834992,33.274,-1843.3980487961,-1853.3792069501,-1863.455118963,-1723.9027649441 -gdb_53243,CC#CC1CC(N1)C#N,5.73056,0.67395,0.66475,5.3595,83.58,-0.2492,0.0042,0.2534,1698.9133,0.135676,-380.83521,-380.82579,-380.824846,-380.871348,32.542,-1718.0568911001,-1727.2555455311,-1736.738461539,-1604.4896847711 -gdb_53244,CC#CC1CC(O1)C#C,8.04296,0.65078,0.63565,2.0113,86.38,-0.2465,0.0074,0.2538,1759.143,0.133022,-384.607793,-384.598024,-384.59708,-384.644663,33.765,-1736.2257866861,-1745.2060679851,-1754.688983993,-1623.4781071111 -gdb_53245,CC#CC1CC(O1)C#N,8.1426,0.65038,0.63477,5.1569,80.71,-0.2637,-0.0128,0.2509,1728.4675,0.122699,-400.71337,-400.703968,-400.703024,-400.749858,31.738,-1653.8721330351,-1662.1935298841,-1671.083449887,-1547.2621189891 -gdb_53246,CC#CC1CC(C1)C=O,7.81959,0.59196,0.57903,3.2111,87.56,-0.2461,-0.022,0.224,1910.1177,0.157057,-385.867068,-385.857093,-385.856149,-385.904132,34.312,-1898.5805627471,-1909.2086826801,-1919.877590698,-1772.5836581461 -gdb_53247,CC#CC1CC(O1)C=O,7.32852,0.64787,0.62615,2.7185,79.36,-0.2456,-0.0326,0.213,1764.1546,0.132759,-421.78678,-421.776981,-421.776037,-421.824146,32.681,-1711.8658873061,-1720.8267158261,-1730.309631834,-1599.1734285231 -gdb_53248,CC#CC1CN(C1)C=O,4.91114,0.66017,0.63909,4.3703,84.79,-0.2419,0.0245,0.2663,1778.802,0.146324,-401.934405,-401.924504,-401.92356,-401.972482,33.057,-1792.2309649361,-1802.0163402821,-1812.092252295,-1673.2471009191 -gdb_53249,CC#CC1CC1(C)C#C,3.90544,0.77581,0.75511,0.9483,94.83,-0.2267,0.0313,0.258,1607.3029,0.155569,-348.693109,-348.682582,-348.681637,-348.730113,37.553,-1926.095577379,-1936.3779398531,-1947.046220362,-1800.3170459101 -gdb_53250,CC#CC1CC1(C)C#N,3.91767,0.77902,0.75636,4.6084,88.7,-0.2484,0.0136,0.2619,1576.1855,0.145392,-364.80103,-364.790848,-364.789904,-364.838889,35.361,-1845.2128048241,-1854.8224776501,-1864.898389663,-1726.3481675171 -gdb_53251,CC#CC1CC1(N)C#N,3.98027,0.79211,0.77097,5.0982,85.23,-0.2381,0.0106,0.2487,1535.3795,0.13423,-380.841411,-380.831329,-380.830385,-380.877714,35.073,-1721.9480744091,-1730.7313178821,-1740.21423389,-1608.4844070651 -gdb_53252,CC#CC1CC1(O)C#C,4.15729,0.77947,0.76126,1.0583,87.93,-0.228,0.0254,0.2534,1566.1559,0.131734,-384.611963,-384.601725,-384.600781,-384.648705,36.31,-1738.8424992161,-1747.5284787941,-1757.011394802,-1626.0144984891 -gdb_53253,CC#CC1CC1(O)C#N,4.15597,0.7822,0.76308,3.9827,81.92,-0.2479,0.0066,0.2545,1535.6142,0.121492,-400.717809,-400.707965,-400.707021,-400.754224,34.162,-1656.6576454861,-1664.7016833571,-1673.59160336,-1550.0018232831 -gdb_53254,CC#CC1NC1(C)C#C,4.12975,0.77242,0.74633,1.0796,91.55,-0.231,0.0209,0.2519,1598.5598,0.144153,-364.733427,-364.723043,-364.722099,-364.770208,36.662,-1802.791313897,-1812.2742299051,-1822.350141918,-1683.2502218881 -gdb_53255,CC#CC1NC1(C)C#N,4.11653,0.77583,0.7487,3.7115,85.55,-0.2542,0.0018,0.2561,1567.2314,0.133833,-380.839496,-380.829455,-380.828511,-380.876226,34.561,-1720.746394674,-1729.5553660161,-1739.038282024,-1607.550673673 -gdb_53256,CC#CC1OC1(C)C#C,4.39044,0.76969,0.73998,2.2385,87.33,-0.2447,0.0101,0.2548,1587.9227,0.131215,-384.614506,-384.604225,-384.603281,-384.650916,35.958,-1740.4382546031,-1749.097251294,-1758.580167302,-1627.401920888 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-gdb_53261,CC#CC1OC1(C)C=O,3.97285,0.80194,0.73839,4.0865,81.61,-0.2482,-0.0457,0.2025,1566.3205,0.131129,-421.79256,-421.782248,-421.781304,-421.829594,34.795,-1715.4928893261,-1724.131805729,-1733.614721737,-1602.592097555 -gdb_53262,CC#CC1CC11CCC1,3.24178,0.8975,0.78467,0.265,93.97,-0.223,0.0538,0.2768,1559.6937,0.181403,-349.911886,-349.902126,-349.901182,-349.94805,35.345,-2063.037493958,-2075.5782613231,-2087.433161351,-1923.3608931571 -gdb_53263,CC#CC1CC11CCO1,3.59283,0.87352,0.77596,1.8076,86.57,-0.2157,0.0526,0.2683,1531.2227,0.157413,-385.833648,-385.824104,-385.82316,-385.869933,33.803,-1877.609211967,-1888.5077882791,-1899.176696297,-1751.1234778551 -gdb_53264,CC#CC1CC11COC1,3.43151,0.87574,0.76881,1.8085,86.22,-0.232,0.0451,0.2771,1535.445,0.157724,-385.828292,-385.818804,-385.81786,-385.864238,33.487,-1874.248273763,-1885.1819905791,-1895.850898597,-1747.5498141001 -gdb_53265,CC#CC1NC11CCC1,3.42677,0.87693,0.77455,1.3446,90.48,-0.2279,0.0428,0.2707,1559.7979,0.170021,-365.953844,-365.94426,-365.943316,-365.990247,34.49,-1940.762345236,-1952.524373932,-1963.786277955,-1807.6130930531 -gdb_53266,CC#CC1NC11COC1,3.67264,0.84976,0.75571,1.8062,82.89,-0.2369,0.0326,0.2695,1541.4599,0.146246,-401.86887,-401.85955,-401.858606,-401.9046,32.682,-1751.1071626211,-1761.2571206961,-1771.333032709,-1630.6505349811 -gdb_53267,CC#CC1OC11CCC1,3.61925,0.86641,0.7703,2.0308,86.47,-0.2418,0.0274,0.2692,1550.6864,0.157288,-385.838955,-385.829512,-385.828568,-385.874652,33.79,-1880.93940223,-1891.9013569511,-1902.570264969,-1754.0846928261 -gdb_53268,CC#CC1OC11COC1,3.87827,0.8434,0.7535,2.3091,78.95,-0.2488,0.0175,0.2663,1528.5831,0.133408,-421.753036,-421.7438,-421.742856,-421.788764,32.017,-1690.6912236101,-1700.0053396971,-1709.4882557051,-1576.970905085 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-gdb_53689,CC#CCCCC(C)C,4.84593,0.4651,0.43911,0.1977,99.42,-0.2393,0.0646,0.3039,2593.5245,0.225866,-352.350885,-352.338696,-352.337752,-352.390938,42.211,-2337.828077621,-2352.3988366011,-2366.625720649,-2173.8499357771 -gdb_53690,CC#CCCCC(C)O,5.09317,0.46739,0.44247,1.2848,92.25,-0.2389,0.0634,0.3024,2523.6928,0.202331,-388.277492,-388.265582,-388.264638,-388.317214,41.027,-2155.4400767351,-2168.4081777291,-2181.449069767,-2004.3691675121 -gdb_53691,CC#CCCOC(C)C,5.20441,0.49231,0.46618,1.1103,92.77,-0.242,0.0624,0.3044,2434.1557,0.201765,-388.272852,-388.26086,-388.259916,-388.313166,40.713,-2152.5284349751,-2165.4450802311,-2178.485972269,-2001.8290110801 -gdb_53692,CC#CCOCC(C)C,4.77752,0.5186,0.48527,0.7066,93.03,-0.2418,0.0424,0.2842,2357.0417,0.201709,-388.2653,-388.253362,-388.252418,-388.30501,40.559,-2147.7894870071,-2160.740017749,-2173.780909787,-1996.711047676 -gdb_53693,CC#CCOCC(C)O,3.47682,0.58747,0.56432,2.3263,85.23,-0.25,0.0327,0.2827,2078.1996,0.178793,-424.191805,-424.180363,-424.179418,-424.230865,38.943,-1965.3374802031,-1976.821522412,-1988.675794931,-1826.966098122 -gdb_53694,CC#CCCCC1CC1,5.98593,0.46276,0.44415,0.1844,96.12,-0.2387,0.0646,0.3034,2516.4321,0.204086,-351.126765,-351.115777,-351.114833,-351.165323,38.369,-2197.533380455,-2211.0806722561,-2224.121564294,-2045.9880744281 -gdb_53695,CC#CCCCC1CO1,5.99295,0.4712,0.45061,1.6011,89.08,-0.2416,0.0613,0.3028,2427.8975,0.180037,-387.049544,-387.038756,-387.037811,-387.088529,36.647,-2012.7432751171,-2024.6383357211,-2036.49260824,-1874.5808535331 -gdb_53696,CC#CCCCN1CC1,6.32353,0.47556,0.45658,0.9671,93.06,-0.2314,0.064,0.2954,2429.9994,0.192251,-367.160259,-367.149422,-367.148478,-367.19897,37.314,-2069.9469955571,-2082.6998609641,-2095.147756997,-1924.8750723741 -gdb_53697,CC#CCCOC1CC1,6.65613,0.49384,0.47555,1.1336,89.26,-0.2425,0.061,0.3035,2340.7776,0.179858,-387.044185,-387.033441,-387.032497,-387.082823,36.866,-2009.3804543861,-2021.3031253861,-2033.158025414,-1871.0002871791 -gdb_53698,CC#CCOCC1CC1,5.7807,0.51051,0.48443,0.6667,90.02,-0.2409,0.0427,0.2835,2310.4399,0.179836,-387.03884,-387.028052,-387.027107,-387.077985,36.695,-2006.026418781,-2017.9214793851,-2029.775751904,-1867.9643986371 -gdb_53699,CC#CCOCC1CN1,5.76974,0.51678,0.48921,2.3244,86.62,-0.2445,0.0374,0.2819,2260.5208,0.168645,-403.078049,-403.067444,-403.0665,-403.116542,35.684,-1882.0262478181,-1893.1469623161,-1904.408866339,-1749.932465773 -gdb_53700,CC#CCOCC1CO1,6.18638,0.50578,0.48217,2.2108,83.02,-0.2453,0.0374,0.2826,2268.0478,0.155747,-422.959279,-422.948739,-422.947795,-422.997878,34.989,-1819.7679423831,-1830.040892222,-1840.70980024,-1694.478240425 -gdb_53701,CC#CCCCCC#C,10.17162,0.40654,0.39568,0.8247,95.25,-0.243,0.0558,0.2988,2697.2984,0.178901,-349.907567,-349.896058,-349.895114,-349.947461,39.085,-2060.327282587,-2071.7705367111,-2083.625436739,-1922.991290356 -gdb_53702,CC#CCCCCC#N,10.20044,0.40492,0.39419,4.2947,90.01,-0.2505,0.0355,0.2859,2659.6696,0.168767,-366.016319,-366.005216,-366.004272,-366.05549,36.939,-1979.9659700111,-1990.7748125361,-2002.036716559,-1848.5536627401 -gdb_53703,CC#CCCNCC#N,11.07548,0.4198,0.40898,4.4268,86.89,-0.2489,0.0206,0.2695,2558.9009,0.157487,-382.048843,-382.037894,-382.03695,-382.088111,36.135,-1851.770901383,-1861.7872000411,-1872.456108059,-1726.7968364521 -gdb_53704,CC#CCCOCC#C,11.57483,0.43396,0.42268,1.4153,88.56,-0.2464,0.0314,0.2778,2515.2972,0.154895,-385.818974,-385.807756,-385.806811,-385.858288,37.32,-1868.4011449011,-1878.2492711471,-1888.917551656,-1743.8161355501 -gdb_53705,CC#CCCOCC#N,11.66832,0.43243,0.42136,4.8262,83.36,-0.2549,0.0083,0.2632,2479.4854,0.144605,-401.924747,-401.913875,-401.912931,-401.965484,35.258,-1786.1704830141,-1795.3465471211,-1805.422459134,-1668.8557929371 -gdb_53706,CC#CCNCCC#N,2.73335,0.62085,0.52522,4.1681,84.97,-0.2431,0.0366,0.2797,2056.8084,0.157935,-382.05197,-382.041174,-382.040229,-382.091103,36.022,-1853.733122026,-1863.8454295611,-1874.51371007,-1728.67434338 -gdb_53707,CC#CCOCCC#C,10.21666,0.44093,0.42718,1.1894,88.77,-0.2463,0.0366,0.2829,2497.3589,0.154901,-385.819792,-385.808582,-385.807638,-385.858913,37.334,-1868.9144472631,-1878.7675935811,-1889.436501599,-1744.208328675 -gdb_53708,CC#CCOCCC#N,10.08664,0.43992,0.42602,4.3853,83.69,-0.2555,0.0243,0.2799,2459.1389,0.144641,-401.927746,-401.916902,-401.915958,-401.9666,35.264,-1788.0523825051,-1797.246016864,-1807.321928877,-1669.5560929811 -gdb_53709,CC#CCCCCC=O,8.9971,0.38801,0.3798,2.8286,90.36,-0.2441,-0.0209,0.2232,2786.2689,0.178979,-387.084918,-387.073484,-387.07254,-387.124528,37.812,-2034.9407784831,-2046.4304682731,-2058.285368301,-1897.1705500241 -gdb_53710,CC#CCCCNC=O,5.28014,0.4544,0.44894,3.7144,86.78,-0.2431,0.0305,0.2736,2444.1105,0.16896,-403.157122,-403.145973,-403.145029,-403.197169,36.929,-1931.6452669751,-1942.4246165771,-1953.6865206,-1800.5266339161 -gdb_53711,CC#CCCCOC=N,8.4585,0.41291,0.39758,3.2959,88.4,-0.2479,0.0219,0.2698,2673.5547,0.168004,-403.124642,-403.113213,-403.112269,-403.166415,36.937,-1911.2637746551,-1921.8674217371,-1933.12932576,-1781.22822213 -gdb_53712,CC#CCCCOC=O,5.44951,0.44403,0.42163,4.122,83.09,-0.2526,0.0074,0.2599,2506.6459,0.156091,-423.028324,-423.017344,-423.0164,-423.068306,35.793,-1863.0943012881,-1873.0911471671,-1883.760055185,-1738.6724442771 -gdb_53713,CC#CCCOCC=O,11.30627,0.40867,0.39833,3.0354,82.78,-0.251,-0.029,0.222,2630.2359,0.154498,-423.000015,-422.988679,-422.987735,-423.040469,36.343,-1845.3301490071,-1855.1036016821,-1865.7725097,-1721.204476244 -gdb_53714,CC#CCOCCC=O,8.86505,0.4204,0.4088,3.1552,83.98,-0.2503,-0.0265,0.2238,2584.7068,0.154652,-422.995926,-422.984687,-422.983743,-423.035845,36.184,-1842.7642647061,-1852.598585754,-1863.267493772,-1718.302874628 -gdb_53715,CC(=O)C#CC#CC#C,10.15092,0.46512,0.44596,3.2311,112.77,-0.252,-0.0935,0.1585,2282.4304,0.085779,-382.234827,-382.225373,-382.224429,-382.270217,32.277,-1502.87150482,-1508.495240478,-1515.606172466,-1415.937035469 -gdb_53716,CC(=O)C#CC#CC#N,10.15185,0.46174,0.44286,3.9413,100.93,-0.2825,-0.1169,0.1657,2253.2081,0.07541,-398.330093,-398.320998,-398.320054,-398.365338,30.171,-1414.04760587,-1419.007437006,-1425.525372989,-1333.399521681 -gdb_53717,C#CC#CC#CC(=O)N,11.40399,0.46393,0.44579,3.7775,107.3,-0.2478,-0.0798,0.1681,2245.2658,0.075317,-398.304997,-398.295577,-398.294633,-398.340225,32.151,-1398.299640006,-1403.055530717,-1409.5734667,-1317.640888164 -gdb_53718,C(#CC#N)C#CC(=O)N,11.38704,0.46086,0.44293,5.3187,96.37,-0.2772,-0.1042,0.173,2214.4291,0.065129,-414.400682,-414.391742,-414.390798,-414.435484,29.929,-1309.7386673271,-1313.906582105,-1319.831522083,-1235.189970618 -gdb_53719,CC(=O)C#CC#CC=O,8.36006,0.44964,0.43558,3.1164,95.63,-0.2767,-0.0997,0.1769,2337.4036,0.085343,-419.397297,-419.387564,-419.386619,-419.434032,31.349,-1468.1470392871,-1473.595072425,-1480.705376904,-1381.8005458691 -gdb_53720,C(=O)C#CC#CC(=O)N,9.19742,0.44844,0.43515,4.1603,91.25,-0.2717,-0.0976,0.1741,2299.2679,0.075005,-435.467491,-435.45786,-435.456915,-435.504073,31.138,-1363.590234689,-1368.2130934921,-1374.730401966,-1283.5251063611 -gdb_53721,CC(=O)C#CC(=O)C#C,3.50864,0.69235,0.64884,3.4922,80.4,-0.2779,-0.0971,0.1808,1694.6241,0.084635,-419.382896,-419.373215,-419.372271,-419.419455,32.103,-1459.1102821781,-1464.5909457841,-1471.701877772,-1372.6533471761 -gdb_53722,CC(=O)C#CC(=O)C#N,3.54666,0.68916,0.6484,3.7533,74.59,-0.2949,-0.1255,0.1694,1670.6324,0.073926,-435.479548,-435.470149,-435.469205,-435.515981,30.366,-1371.1561107021,-1375.924551593,-1382.442487576,-1290.9974835331 -gdb_53723,C#CC(=O)C#CC(=O)N,3.64599,0.69846,0.64442,3.8279,76.65,-0.2766,-0.0956,0.181,1658.8818,0.07438,-435.453185,-435.443677,-435.442733,-435.489532,31.826,-1354.6130909351,-1359.313133345,-1365.831069328,-1274.400497992 -gdb_53724,C(#CC(=O)N)C(=O)C#N,3.68633,0.69128,0.64817,5.0642,71.31,-0.2934,-0.1234,0.17,1633.8401,0.063667,-451.55021,-451.540983,-451.540039,-451.58643,30.089,-1266.892980316,-1270.8801725021,-1276.80511248,-1192.9780676971 -gdb_53725,CC(=O)C#CC(=O)C=O,3.19227,0.73388,0.6728,2.393,72.77,-0.2747,-0.1215,0.1532,1636.7477,0.08444,-456.558255,-456.548544,-456.547599,-456.595114,31.261,-1432.4737801461,-1437.934990973,-1445.045295452,-1345.9490741721 -gdb_53726,C(=O)C(=O)C#CC(=O)N,4.54806,0.6244,0.59109,4.8435,70.08,-0.27,-0.1224,0.1477,1763.5857,0.073957,-472.623782,-472.614192,-472.613248,-472.660676,31.054,-1324.9883910451,-1329.6363502081,-1336.154286191,-1244.8630218531 -gdb_53727,CC(=O)C#CC(C)(C)C,3.12398,0.72201,0.67705,3.5664,91.08,-0.2513,-0.0432,0.2081,1794.3431,0.17793,-387.097433,-387.086036,-387.085092,-387.136745,39.958,-2042.7940536181,-2054.306961241,-2066.161861269,-1904.836827477 -gdb_53728,CC(=O)C#CC(C)(C)O,3.24379,0.71874,0.67755,3.4148,83.89,-0.2552,-0.0461,0.209,1750.938,0.15403,-423.020365,-423.009221,-423.008277,-423.0578,38.899,-1858.0999571571,-1867.9938915601,-1878.662799578,-1732.079834723 -gdb_53729,CC(C)(C)C#CC(=O)N,3.23212,0.72105,0.67829,3.9805,86.94,-0.2483,-0.0145,0.2338,1758.4707,0.167489,-403.167501,-403.156137,-403.155193,-403.206599,39.769,-1938.1581828861,-1948.8026180531,-1960.064522076,-1806.4440437861 -gdb_53730,CC(C)([NH3+])C#CC([O-])=O,3.32643,0.71917,0.67842,5.3216,79.29,-0.2593,-0.0374,0.2219,1707.6529,0.144985,-439.085696,-439.075239,-439.074295,-439.122444,37.193,-1750.4915762921,-1759.9274291251,-1770.0033411381,-1630.4177291421 -gdb_53731,CC(C)(C#CC(=O)N)O,3.35872,0.71787,0.67874,3.4168,79.68,-0.2534,-0.017,0.2363,1714.4163,0.143506,-439.0908,-439.079611,-439.078667,-439.128578,38.743,-1753.6943822281,-1762.670898473,-1772.746810486,-1634.2668693481 -gdb_53732,CC(=O)C#CC1(CC1)C,3.62321,0.73926,0.65037,3.8044,90.6,-0.2488,-0.0414,0.2074,1755.5639,0.156188,-385.87772,-385.867483,-385.866539,-385.914317,36.05,-1905.2647886151,-1915.72850119,-1926.397409208,-1778.974837311 -gdb_53733,CC(=O)C#CC1(C)CN1,3.69203,0.74011,0.65095,2.7158,87.34,-0.2509,-0.0515,0.1994,1728.3013,0.144847,-401.918009,-401.90789,-401.906946,-401.954637,35.162,-1781.9423273721,-1791.590905756,-1801.666817769,-1662.049202814 -gdb_53734,CC(=O)C#CC1(C)CO1,3.75172,0.7303,0.65234,2.3265,82.04,-0.2606,-0.0553,0.2053,1714.8851,0.131848,-421.796922,-421.786889,-421.785945,-421.833684,34.47,-1718.2300835841,-1727.044074998,-1736.526991006,-1605.158609365 -gdb_53735,CC(=O)C#CC1(CC1)O,3.80677,0.73046,0.64764,2.9255,83.61,-0.2552,-0.0477,0.2075,1715.6425,0.132404,-421.798598,-421.788711,-421.787767,-421.83475,34.813,-1719.2817886681,-1728.1873963961,-1737.670312404,-1605.8275339591 -gdb_53736,CC1(CC1)C#CC(=O)N,3.75858,0.73798,0.65111,4.2476,85.84,-0.2479,-0.015,0.2328,1719.3324,0.145826,-401.946811,-401.936707,-401.935763,-401.983276,35.828,-1800.0158415901,-1809.6738326091,-1819.749744622,-1680.0204330651 -gdb_53737,CC1(CN1)C#CC(N)=O,3.86125,0.73035,0.65199,3.4482,81.64,-0.2514,-0.0203,0.2311,1701.6851,0.134601,-417.984656,-417.974766,-417.973822,-418.020852,34.814,-1675.159748351,-1684.0628460431,-1693.545762051,-1561.372913872 -gdb_53738,CC1(CO1)C#CC(N)=O,3.91974,0.72597,0.65484,2.3902,77.62,-0.2586,-0.0284,0.2301,1680.1785,0.121545,-437.867111,-437.857221,-437.856276,-437.903551,34.223,-1613.6701414411,-1621.684686389,-1630.573978883,-1506.773983291 -gdb_53739,C1CC1(C#CC(=O)N)O,3.95263,0.72952,0.64909,3.0968,78.86,-0.252,-0.0219,0.2302,1678.7687,0.122246,-437.867977,-437.858338,-437.857394,-437.903724,34.462,-1614.213564235,-1622.3856139421,-1631.275533945,-1506.882542348 -gdb_53740,[NH3+]C1(CC1)C#CC([O-])=O,3.88024,0.73607,0.6525,5.8698,78.33,-0.2455,-0.0349,0.2106,1666.9659,0.122887,-437.862624,-437.853194,-437.85225,-437.898297,33.516,-1610.8545085581,-1619.1577076461,-1628.0476276491,-1503.4770510051 -gdb_53741,CC(=O)C#CC1CCC1,4.82874,0.62768,0.58885,3.6634,89.54,-0.2505,-0.0443,0.2062,1918.3346,0.157706,-385.874903,-385.865161,-385.864217,-385.912232,33.979,-1903.4970957621,-1914.271425292,-1924.94033331,-1777.666481046 -gdb_53742,CC(=O)C#CC1CCO1,4.72333,0.65529,0.61319,4.5443,81.56,-0.2575,-0.0518,0.2056,1815.0488,0.133589,-421.790776,-421.781159,-421.780214,-421.827872,32.3,-1714.3734132701,-1723.448448428,-1732.930736927,-1601.511527057 -gdb_53743,CC(=O)C#CC1COC1,4.81512,0.63595,0.58821,2.8377,80.99,-0.2592,-0.0524,0.2068,1848.0915,0.133757,-421.790409,-421.780824,-421.77988,-421.827571,32.234,-1714.1431174671,-1723.2382329131,-1732.721148921,-1601.322646848 -gdb_53744,C1CC(C1)C#CC(=O)N,5.03723,0.62766,0.59265,3.9686,85.2,-0.247,-0.0169,0.2301,1875.0036,0.147262,-401.944943,-401.935237,-401.934293,-401.982253,33.796,-1798.843654778,-1808.751394379,-1818.827306392,-1679.378491358 -gdb_53745,NC(=O)C#CC1CCO1,4.88457,0.66031,0.61361,2.6935,77.12,-0.2566,-0.0227,0.2339,1770.1926,0.123118,-437.861985,-437.852345,-437.851401,-437.899361,32.129,-1610.453530307,-1618.6249525051,-1627.514872508,-1504.144720581 -gdb_53746,C1C(CO1)C#CC(=O)N,5.05568,0.63587,0.58997,3.7573,76.78,-0.2559,-0.0242,0.2317,1808.5963,0.123187,-437.860705,-437.851035,-437.850091,-437.898812,32.081,-1609.650318787,-1617.8029157151,-1626.692835718,-1503.80021814 -gdb_53747,[O-]C(=O)C#CC1CC[NH2+]1,5.18941,0.63569,0.59444,5.5635,77.34,-0.2498,-0.0386,0.2112,1811.1896,0.124339,-437.857734,-437.848897,-437.847952,-437.893434,30.87,-1607.7859895481,-1616.4613014731,-1625.350593967,-1500.425474738 -gdb_53748,[O-]C(=O)C#CC1C[NH2+]C1,4.52924,0.67766,0.6473,6.0153,76.8,-0.2439,-0.0387,0.2052,1704.3791,0.124602,-437.856228,-437.847426,-437.846482,-437.892123,30.663,-1606.8409609941,-1615.538235734,-1624.428155737,-1499.602810439 -gdb_53749,CC(=O)C#CCC1CC1,4.79957,0.58306,0.54863,3.4455,87.71,-0.2516,-0.0433,0.2083,2040.3038,0.156749,-385.870558,-385.860447,-385.859503,-385.908078,35.054,-1900.7705691571,-1911.313347866,-1921.982255884,-1775.05980866 -gdb_53750,CC(=O)C#CCC1CN1,4.62074,0.59821,0.56073,3.059,84,-0.2551,-0.0479,0.2071,1964.2743,0.145555,-401.909481,-401.899539,-401.898595,-401.946886,34.044,-1776.5909306201,-1786.350578097,-1796.42649011,-1657.185380555 -gdb_53751,CC(=O)C#CCC1CO1,4.76174,0.60408,0.55351,3.8093,80.5,-0.2552,-0.0473,0.2078,1943.0106,0.132645,-421.791412,-421.781518,-421.780573,-421.829106,33.346,-1714.7725089941,-1723.673724159,-1733.156012658,-1602.2858731631 -gdb_53752,CC(=O)C#CCN1CC1,3.82701,0.74563,0.66144,2.3125,83.37,-0.2451,-0.0512,0.1939,1700.7608,0.145029,-401.902018,-401.892122,-401.891178,-401.939089,34.007,-1771.9078309531,-1781.696343844,-1791.772255857,-1652.2926928821 -gdb_53753,C1CC1CC#CC(=O)N,4.93116,0.58693,0.55246,3.8294,83.56,-0.2485,-0.0145,0.234,1988.8973,0.146322,-401.940573,-401.930494,-401.92955,-401.978359,34.86,-1796.101440448,-1805.775119192,-1815.851031205,-1676.934971312 -gdb_53754,NC(=O)C#CCC1CN1,4.95436,0.6045,0.55583,3.0563,79.78,-0.2524,-0.0195,0.2329,1926.5897,0.135156,-417.979859,-417.969952,-417.969007,-418.017148,33.839,-1672.149587678,-1681.042017717,-1690.524306216,-1559.048620536 -gdb_53755,NC(=O)C#CCC1CO1,5.07523,0.60569,0.55317,3.5329,76.4,-0.2522,-0.02,0.2322,1907.1303,0.122405,-437.86172,-437.851956,-437.851012,-437.899135,33.064,-1610.287240422,-1618.380851504,-1627.270771507,-1504.002903547 -gdb_53756,C1CN1CC#CC(=O)N,3.8766,0.75898,0.67063,3.2522,79.2,-0.2417,-0.022,0.2197,1642.6664,0.134514,-417.972195,-417.962209,-417.961265,-418.010003,33.843,-1667.340358702,-1676.18321553,-1685.666131538,-1554.565068731 -gdb_53757,CC(=O)C#CCCC#C,7.11771,0.49352,0.46548,3.0492,87.51,-0.2568,-0.0492,0.2075,2255.0687,0.131797,-384.651016,-384.640496,-384.639552,-384.688562,35.665,-1763.3486081931,-1771.857630233,-1781.340546241,-1651.025124702 -gdb_53758,CC(=O)C#CCCC#N,7.09481,0.49246,0.46445,3.0137,81.81,-0.2673,-0.06,0.2073,2216.6969,0.121523,-400.757754,-400.747601,-400.746657,-400.795092,33.601,-1681.723492491,-1689.573630081,-1698.463550084,-1575.646861095 -gdb_53759,C#CCCC#CC(=O)N,7.4747,0.49572,0.46756,3.6902,83.29,-0.2536,-0.0205,0.2331,2204.4054,0.121167,-400.721382,-400.710698,-400.709754,-400.760387,35.522,-1658.899735143,-1666.416665454,-1675.306585457,-1553.86916125 -gdb_53760,C(CC#N)C#CC(=O)N,7.42933,0.49509,0.46682,4.3683,77.71,-0.2648,-0.0318,0.233,2164.5983,0.111086,-416.828196,-416.818049,-416.817105,-416.865626,33.41,-1577.322310125,-1584.287032516,-1592.583956514,-1477.680783524 -gdb_53761,CC(=O)C#CCCC=O,6.21917,0.47022,0.45099,2.9565,82.28,-0.2589,-0.0543,0.2046,2321.7012,0.1315,-421.827179,-421.816578,-421.815633,-421.866295,34.552,-1737.2166233971,-1745.6741896991,-1755.156478198,-1625.622305364 -gdb_53762,CC(=O)C#CCNC=O,5.09979,0.53924,0.51473,2.4071,78.91,-0.2611,-0.0563,0.2048,2073.9322,0.121413,-437.897247,-437.887001,-437.886057,-437.935498,33.63,-1632.5807526651,-1640.3719044091,-1649.261824412,-1526.821013314 -gdb_53763,CC(=O)C#CCOC=N,3.77379,0.63888,0.55808,4.6175,78.71,-0.2679,-0.0612,0.2067,1909.5152,0.120773,-437.861779,-437.851523,-437.850579,-437.899858,33.534,-1610.3242634531,-1618.1091401071,-1626.99906011,-1504.4565925541 -gdb_53764,CC(=O)C#CCOC=O,4.00877,0.6065,0.54073,5.7306,74.23,-0.2715,-0.0651,0.2064,1939.5163,0.10849,-457.764125,-457.754048,-457.753104,-457.802292,32.542,-1561.3164380621,-1568.325086083,-1576.622010081,-1462.2415520881 -gdb_53765,C(CC#CC(=O)N)C=O,6.46383,0.47183,0.45325,3.8302,78.11,-0.2555,-0.0365,0.219,2270.0783,0.121048,-437.897494,-437.886886,-437.885941,-437.936696,34.368,-1632.735747388,-1640.2997408741,-1649.189033368,-1527.572769096 -gdb_53766,C(C#CC(=O)N)NC=O,5.21285,0.54304,0.51945,2.601,74.68,-0.2573,-0.028,0.2292,2019.2748,0.111171,-453.967412,-453.957317,-453.956373,-454.005369,33.352,-1528.0057503061,-1535.002475656,-1543.299399654,-1428.438897276 -gdb_53767,NC(=O)C#CCOC=N,3.7602,0.65188,0.56544,5.1212,74.54,-0.2652,-0.0355,0.2298,1846.1798,0.110555,-453.93182,-453.921725,-453.920781,-453.969839,33.251,-1505.6714499781,-1512.668175328,-1520.965099326,-1406.143502506 -gdb_53768,C(C#CC(=O)N)OC=O,4.00593,0.62037,0.54686,6.6424,70.16,-0.2695,-0.0397,0.2298,1874.5918,0.098214,-473.834203,-473.824254,-473.82331,-473.872436,32.29,-1456.6868424201,-1462.8866313401,-1470.590559333,-1364.030746007 -gdb_53769,[O-]C(=O)C#CCNC=[NH2+],3.42603,0.66263,0.57968,5.4863,75.37,-0.2446,-0.0418,0.2028,1814.9764,0.111064,-453.94247,-453.932686,-453.931741,-453.979801,33.324,-1512.3544208281,-1519.546301477,-1527.842597966,-1412.3947471641 -gdb_53770,CC(=O)C(=O)C#CC#C,4.49126,0.74847,0.64408,0.9085,85.82,-0.2549,-0.111,0.1439,1630.4135,0.084508,-419.395701,-419.386069,-419.385125,-419.43169,32.503,-1467.145534923,-1472.65694647,-1479.767878458,-1380.3309197911 -gdb_53771,CC(=O)C(=O)C#CC#N,4.51108,0.74344,0.64075,3.8742,76.54,-0.2764,-0.1353,0.1411,1604.3343,0.07416,-435.490063,-435.480778,-435.479834,-435.525903,30.399,-1377.7543678371,-1382.594344754,-1389.112280737,-1297.223627831 -gdb_53772,C#CC#CC(=O)C(=N)N,4.60279,0.7547,0.64868,1.6646,87.79,-0.2527,-0.0929,0.1598,1602.8225,0.087069,-415.569541,-415.560363,-415.559419,-415.604092,32.669,-1415.356589644,-1421.152262768,-1428.263194756,-1327.279426404 -gdb_53773,C(#CC(=O)C(=N)N)C#N,4.62789,0.75134,0.64654,6.0175,78.97,-0.2702,-0.1166,0.1536,1573.3429,0.076598,-431.665634,-431.656707,-431.655763,-431.700171,30.707,-1327.051640637,-1332.115638267,-1338.63357425,-1245.343066238 -gdb_53774,C#CC#CC(=O)C(=O)N,4.52255,0.75994,0.65062,0.3737,82.16,-0.2541,-0.1044,0.1497,1580.2311,0.074808,-435.47095,-435.461833,-435.460889,-435.505737,31.762,-1365.76078832,-1370.706186749,-1377.224122732,-1284.569281337 -gdb_53775,C(#CC(=O)C(=O)N)C#N,4.54709,0.755,0.64749,4.945,73,-0.2756,-0.1296,0.146,1553.628,0.064488,-451.565265,-451.556513,-451.555568,-451.599875,29.647,-1276.3401283111,-1280.625387272,-1286.549699741,-1201.414926202 -gdb_53776,CC(=O)C(=O)C#CC=O,4.13213,0.7243,0.63498,2.6312,72.64,-0.2672,-0.1164,0.1508,1658.4259,0.084288,-456.558694,-456.548853,-456.547909,-456.595593,31.468,-1432.7492565971,-1438.128891254,-1445.239823242,-1346.2496509831 -gdb_53777,C(=O)C#CC(=O)C(=N)N,4.23007,0.73067,0.63962,4.6912,74.87,-0.2635,-0.0943,0.1693,1628.9326,0.086703,-452.73361,-452.724131,-452.723187,-452.769306,31.752,-1381.635511002,-1387.241676408,-1394.352608396,-1294.020821895 -gdb_53778,C(=O)C#CC(=O)C(=O)N,4.17536,0.73473,0.64087,3.544,69.06,-0.2667,-0.1071,0.1596,1607.5181,0.074585,-472.633981,-472.624647,-472.623703,-472.669784,30.723,-1331.3883553361,-1336.196956803,-1342.714892786,-1250.578373825 -gdb_53779,CC(=O)C(=O)C(=O)C#C,3.22856,1.08854,0.94415,1.9707,67.39,-0.2497,-0.1112,0.1385,1232.5072,0.083661,-456.551927,-456.54217,-456.541226,-456.588306,32.292,-1428.5029031941,-1433.935248607,-1441.0461805951,-1341.6769929 -gdb_53780,CC(=O)C(=O)C(=O)C#N,3.30345,1.08972,0.92265,3.8427,61.87,-0.2734,-0.1415,0.1319,1217.9702,0.072945,-472.647816,-472.638353,-472.637409,-472.683919,30.589,-1340.0699423511,-1344.797595157,-1351.3155311401,-1259.44821354 -gdb_53781,C#CC(=O)C(=O)C(=N)N,2.64264,1.16006,1.0938,4.5499,68.68,-0.251,-0.075,0.176,1156.1026,0.085897,-452.726508,-452.717013,-452.716069,-452.761915,32.697,-1377.178942084,-1382.775067346,-1389.885999334,-1289.382902876 -gdb_53782,C(#N)C(=O)C(=O)C(=N)N,2.52677,1.2667,1.08063,5.8798,63.64,-0.2763,-0.1067,0.1697,1114.2776,0.075192,-468.824597,-468.815362,-468.814418,-468.85965,31.029,-1290.126501041,-1294.99659839,-1301.514534373,-1208.485697614 -gdb_53783,C#CC(=O)C(=O)C(=O)N,2.89779,1.12348,1.02846,3.3549,63.71,-0.2511,-0.0978,0.1532,1166.9583,0.073828,-472.626273,-472.616927,-472.615983,-472.662102,31.605,-1326.5515159641,-1331.352587323,-1337.8705233061,-1245.757849687 -gdb_53784,C(#N)C(=O)C(=O)C(=O)N,3.13332,1.12308,0.96427,4.7767,58.29,-0.275,-0.1331,0.1419,1163.8912,0.063181,-488.722037,-488.713029,-488.712084,-488.757386,29.848,-1238.0401164961,-1242.164105644,-1248.088418113,-1163.322619866 -gdb_53785,CC(=O)C(=O)C(=O)C=O,2.32119,1.33497,1.16562,1.4006,60.46,-0.248,-0.1195,0.1285,1104.0071,0.083486,-493.726212,-493.71646,-493.715516,-493.762445,31.458,-1401.1924564961,-1406.627311945,-1413.738243933,-1314.018906216 -gdb_53786,C(=O)C(=O)C(=O)C(=N)N,2.36246,1.31671,1.18787,3.8761,62.4,-0.2439,-0.0986,0.1453,1086.6101,0.085654,-489.903234,-489.893653,-489.892708,-489.938593,31.97,-1351.400244855,-1356.941776834,-1364.052081313,-1263.318061543 -gdb_53787,C(=O)C(=O)C(=O)C(=O)N,3.45783,1.02521,0.88277,5.0154,57.6,-0.2506,-0.129,0.1216,1245.0637,0.07364,-509.794062,-509.784735,-509.783791,-509.829761,30.735,-1295.1647708021,-1299.977137323,-1306.495073306,-1214.033504683 -gdb_53788,CC(=O)C(=O)C(C)(C)C,2.45176,1.26889,1.03426,0.1853,79.3,-0.2356,-0.0819,0.1537,1279.6237,0.177519,-424.270835,-424.259741,-424.258797,-424.307333,39.735,-2014.929516473,-2026.6319318141,-2038.486831842,-1874.950456334 -gdb_53789,CC(=O)C(=O)C(C)(C)O,2.52203,1.29334,1.05427,1.3298,72.28,-0.2371,-0.0916,0.1455,1226.8819,0.154133,-460.201625,-460.190923,-460.189979,-460.237857,38.154,-1835.1663857341,-1845.337051606,-1856.005959624,-1708.135346301 -gdb_53790,CC(C)(C)C(=O)C(=N)N,2.44691,1.29805,1.04748,1.9318,81.01,-0.2461,-0.0527,0.1934,1255.0951,0.180089,-420.443642,-420.433035,-420.432091,-420.478677,39.79,-1962.4923543971,-1974.4997391121,-1986.3546391401,-1821.2350584251 -gdb_53791,CC(C)(C)C(=O)C(=O)N,2.46182,1.30789,1.05491,1.0957,75.92,-0.2371,-0.0629,0.1742,1230.9043,0.16794,-440.347751,-440.337212,-440.336268,-440.382905,38.869,-1914.5908273731,-1925.7523299561,-1937.0142339791,-1780.145769105 -gdb_53792,CC(C)(C(=O)C(=N)N)O,2.51969,1.32926,1.06781,3.651,73.99,-0.2374,-0.0624,0.175,1199.588,0.156626,-456.378329,-456.368043,-456.367099,-456.41333,38.124,-1785.1746262311,-1795.605708338,-1806.274616356,-1657.010933053 -gdb_53793,CC(C)(C(=O)C(=O)N)O,2.5369,1.33905,1.07627,2.6196,68.97,-0.2392,-0.0732,0.166,1176.4909,0.144749,-476.279668,-476.269622,-476.268678,-476.314419,37.025,-1735.5348992771,-1745.2280308001,-1755.3039428131,-1613.951892982 -gdb_53794,CC(=O)C(=O)C1(CC1)C,2.80688,1.25704,0.99191,1.543,77.27,-0.2347,-0.0697,0.1651,1250.1667,0.15588,-423.051866,-423.041928,-423.040984,-423.0877,35.642,-1877.8671181661,-1888.517828423,-1899.186736441,-1750.842353823 -gdb_53795,CC(=O)C(=O)C1(C)CN1,2.83254,1.26401,1.00713,0.9413,73.97,-0.248,-0.0851,0.1628,1220.6435,0.1447,-439.094344,-439.084534,-439.08359,-439.129882,34.668,-1755.9182741241,-1765.7601252801,-1775.836037293,-1635.085141084 -gdb_53796,CC(=O)C(=O)C1(C)CO1,2.70424,1.28671,1.08045,1.4462,69.32,-0.2421,-0.0908,0.1513,1180.9303,0.131336,-458.968308,-458.958364,-458.95742,-459.004538,34.301,-1689.1004882951,-1697.9697005011,-1707.4526165091,-1575.4391556161 -gdb_53797,CC(=O)C(=O)C1(CC1)O,2.93825,1.28492,1.00251,0.8095,71.02,-0.2398,-0.0867,0.1531,1198.3151,0.132462,-458.979843,-458.970478,-458.969534,-459.014632,34.031,-1696.3388046101,-1705.5713445271,-1715.0542605351,-1581.773231462 -gdb_53798,CC1(CC1)C(=O)C(=N)N,2.83288,1.30489,0.97312,1.2734,79.25,-0.2462,-0.051,0.1952,1235.9212,0.158734,-419.223541,-419.214218,-419.213273,-419.258349,35.386,-1824.7196159021,-1835.7556166851,-1846.4238971941,-1696.6908371591 -gdb_53799,CC1(CC1)C(=O)C(=O)N,2.86023,1.31008,0.9716,0.9908,74.12,-0.2364,-0.0619,0.1745,1215.8496,0.146398,-439.127832,-439.118487,-439.117543,-439.162905,34.663,-1776.9322955161,-1787.0659383571,-1797.1418503701,-1655.8073707911 -gdb_53800,CC1(CN1)C(=O)C(N)=N,2.48605,1.30821,1.17868,5.1409,74.43,-0.2375,-0.0366,0.2009,1152.1102,0.146554,-435.252585,-435.242973,-435.242029,-435.288506,34.901,-1694.3408159541,-1704.306286383,-1714.382198396,-1573.387828695 -gdb_53801,CC1(CN1)C(=O)C(N)=O,2.59702,1.41628,1.04255,5.9784,70.02,-0.2356,-0.0504,0.1851,1152.9187,0.134895,-455.161841,-455.152668,-455.151724,-455.196266,33.652,-1649.669077753,-1659.021471889,-1668.504387897,-1534.514901163 -gdb_53802,CC1(CO1)C(=O)C(N)=N,2.72852,1.31089,1.08785,2.5676,70.99,-0.2472,-0.0639,0.1833,1158.6749,0.133753,-455.141778,-455.132228,-455.131284,-455.176553,34.541,-1637.0793646861,-1646.195187929,-1655.678103937,-1522.1448162461 -gdb_53803,CC1(CO1)C(=O)C(N)=O,2.76432,1.32233,1.07501,2.3044,65.95,-0.2437,-0.0764,0.1673,1142.1671,0.121728,-475.044133,-475.034744,-475.0338,-475.078997,33.475,-1588.0771868761,-1596.405486324,-1605.295406327,-1479.93605087 -gdb_53804,C1CC1(C(=O)C(=N)N)O,2.93457,1.30059,0.99031,1.7949,71.56,-0.2361,-0.0596,0.1765,1187.0833,0.135347,-455.148893,-455.139923,-455.138978,-455.182817,34.104,-1641.544091221,-1651.023869684,-1660.506158183,-1526.075532622 -gdb_53805,C1CC1(C(=O)C(=O)N)O,2.95766,1.33379,1.01077,2.4626,67.94,-0.2396,-0.0732,0.1664,1152.407,0.122845,-475.057488,-475.048731,-475.047787,-475.091283,32.953,-1596.457569571,-1605.182454707,-1614.07237471,-1487.645626444 -gdb_53806,CC(=O)C(=N)N1CCC1,3.33109,1.16763,0.88385,2.6368,80.23,-0.221,-0.0449,0.1761,1319.4127,0.158365,-419.216019,-419.206373,-419.205429,-419.252554,33.499,-1819.999493204,-1830.83280858,-1841.501716598,-1693.054422504 -gdb_53807,CC(=O)C(=O)C1CCC1,3.41453,1.03328,0.87603,0.3635,76.99,-0.236,-0.0805,0.1555,1370.9514,0.157054,-423.051091,-423.041416,-423.040471,-423.087493,33.76,-1877.380798691,-1888.196543815,-1898.864824324,-1750.7124594601 -gdb_53808,CC(=O)C(=O)C1CCO1,3.45936,1.0991,0.91498,1.6458,69.32,-0.2354,-0.0867,0.1487,1283.805,0.133105,-458.966922,-458.95749,-458.956546,-459.002835,32.061,-1688.2307608211,-1697.421257635,-1706.904173643,-1574.370507789 -gdb_53809,CC(=O)C(=O)C1COC1,3.40239,1.0866,0.90042,1.8312,69.23,-0.2474,-0.0909,0.1565,1289.2663,0.133265,-458.966945,-458.957529,-458.956585,-459.003011,31.907,-1688.2451935281,-1697.445730486,-1706.928646494,-1574.4809493731 -gdb_53810,CC(=O)C(=O)N1CCC1,3.35276,1.16906,0.88595,2.0474,75.49,-0.2319,-0.056,0.1759,1302.9878,0.146232,-439.118588,-439.109114,-439.10817,-439.154067,32.703,-1771.13160232,-1781.1842965,-1791.260208513,-1650.261446249 -gdb_53811,C1CC(C1)C(=O)C(=N)N,3.40718,1.05311,0.89295,1.7602,78.58,-0.2459,-0.0506,0.1953,1340.5167,0.159681,-419.225299,-419.216107,-419.215163,-419.260204,33.861,-1825.822776724,-1836.940981186,-1847.609889204,-1697.854866354 -gdb_53812,NC(=N)C(=O)C1CCO1,3.41838,1.12004,0.92644,1.4336,70.21,-0.2416,-0.0623,0.1793,1255.4961,0.135618,-455.138194,-455.129094,-455.12815,-455.173119,32.415,-1634.83037243,-1644.228574723,-1653.711490731,-1519.98995034 -gdb_53813,C1C(CO1)C(=O)C(=N)N,3.38491,1.10944,0.91499,3.7358,70.64,-0.2453,-0.0605,0.1849,1260.5951,0.135645,-455.142108,-455.132992,-455.132048,-455.177245,32.215,-1637.286442656,-1646.674604805,-1656.157520813,-1522.579052474 -gdb_53814,C1CN(C1)C(=O)C(=N)N,3.21775,1.18414,0.92233,2.7382,75.44,-0.2359,-0.0229,0.213,1265.4149,0.149167,-435.286919,-435.277973,-435.277029,-435.321288,32.529,-1715.88570996,-1726.269101383,-1736.345013396,-1593.958828733 -gdb_53815,NC(=O)C(=N)N1CCC1,3.32815,1.20222,0.89815,1.9398,76.48,-0.2194,-0.0157,0.2037,1269.7382,0.148538,-435.292717,-435.283521,-435.282577,-435.327882,32.819,-1719.524007142,-1729.750521315,-1739.826433328,-1598.096623079 -gdb_53816,C1CC(C1)C(=O)C(=O)N,3.41999,1.06248,0.89059,0.9937,73.49,-0.2372,-0.0615,0.1758,1319.1433,0.147372,-439.127351,-439.118183,-439.117239,-439.162644,32.991,-1776.630463687,-1786.875175621,-1796.951087634,-1655.643590942 -gdb_53817,NC(=O)C(=O)C1CCO1,3.4583,1.13056,0.93145,1.8995,65.86,-0.2367,-0.0675,0.1692,1233.119,0.123393,-475.043471,-475.034533,-475.033588,-475.078368,31.298,-1587.6617759181,-1596.273081925,-1605.162374419,-1479.541347709 -gdb_53818,C1C(CO1)C(=O)C(=O)N,3.40275,1.11856,0.91707,2.5575,65.75,-0.2483,-0.0722,0.1762,1237.8781,0.123561,-475.043375,-475.034451,-475.033507,-475.078444,31.138,-1587.6015350541,-1596.221626187,-1605.11154619,-1479.589038393 -gdb_53819,C1CN(C1)C(=O)C(=O)N,3.35417,1.20315,0.90054,0.9837,71.74,-0.2323,-0.0268,0.2055,1253.268,0.136641,-455.19591,-455.186954,-455.186009,-455.230323,31.862,-1671.0476818741,-1680.536245463,-1690.018533962,-1555.885975176 -gdb_53820,[O-]C(=O)C(=[NH2+])N1CCC1,3.29832,1.21008,0.90034,9.081,72.6,-0.2178,-0.0297,0.1881,1245.8662,0.136235,-455.169062,-455.160311,-455.159367,-455.203011,31.598,-1654.200320242,-1663.817523176,-1673.300439184,-1538.747449368 -gdb_53821,[O-]C(=O)C(=O)C1CC[NH2+]1,3.29309,1.19282,1.02302,12.7969,67.86,-0.1932,-0.0249,0.1683,1161.05,0.123989,-474.997087,-474.988638,-474.987693,-475.031709,29.446,-1558.5553984621,-1567.47355637,-1576.362848864,-1450.262405278 -gdb_53822,[O-]C(=O)C(=O)C1C[NH2+]C1,2.7217,1.41984,1.08631,7.6989,65.64,-0.2478,-0.0661,0.1818,1098.544,0.124855,-475.033938,-475.025939,-475.024995,-475.067913,29.078,-1581.6797326211,-1590.880269579,-1599.770189582,-1472.980741114 -gdb_53823,CC(=O)C(=N)NC1CC1,3.86775,0.91065,0.77349,2.1675,78.85,-0.2347,-0.0489,0.1858,1492.1322,0.158114,-419.221423,-419.211737,-419.210793,-419.257064,34.741,-1823.39055184,-1834.1987668561,-1844.8676748741,-1695.8844880941 -gdb_53824,CC(=O)C(=N)OC1CC1,3.90549,0.94157,0.80331,2.9526,74.58,-0.2492,-0.054,0.1952,1441.0724,0.145094,-439.086877,-439.077384,-439.076439,-439.12245,33.711,-1751.232664421,-1761.2734359301,-1771.348720434,-1630.421494196 -gdb_53825,CC(=O)C(=O)CC1CC1,2.88855,1.06069,0.88373,0.4193,76.61,-0.2361,-0.082,0.154,1372.6589,0.156562,-423.046957,-423.037116,-423.036172,-423.083126,34.675,-1874.7866764851,-1885.4982551151,-1896.167163133,-1747.9721276571 -gdb_53826,CC(=O)C(=O)CC1CN1,2.93169,1.11199,0.90186,1.4751,73.36,-0.2381,-0.0901,0.148,1319.9194,0.145465,-439.087873,-439.078266,-439.077322,-439.123549,33.623,-1751.8576633851,-1761.826898868,-1771.902810881,-1631.1111265871 -gdb_53827,CC(=O)C(=O)CC1CO1,3.91583,0.84846,0.7515,1.6529,69.67,-0.2443,-0.0869,0.1573,1507.1869,0.131872,-458.968888,-458.9591,-458.958156,-459.005834,33.194,-1689.4644435151,-1698.431547125,-1707.914463133,-1576.25240728 -gdb_53828,CC(=O)C(=O)CN1CC1,3.08541,0.99951,0.88604,1.3671,73.78,-0.2359,-0.0793,0.1566,1376.2323,0.144549,-439.075847,-439.066059,-439.065115,-439.112554,33.703,-1744.3112401511,-1754.166896505,-1764.242808518,-1624.211665132 -gdb_53829,CC(=O)C(=O)NC1CC1,3.89364,0.86631,0.75476,1.421,77.15,-0.239,-0.0602,0.1788,1525.9748,0.145575,-439.12178,-439.112042,-439.111098,-439.158591,34.012,-1773.1346110481,-1783.021642852,-1793.0975548651,-1653.1002969651 -gdb_53830,CC(=O)C(=O)OC1CC1,3.96697,0.90838,0.78857,1.2632,71.69,-0.2513,-0.0695,0.1817,1460.559,0.13264,-458.989351,-458.979791,-458.978847,-459.026023,32.967,-1702.3051601821,-1711.415335844,-1720.898251852,-1588.9211864811 -gdb_53831,C1CC1CC(=O)C(=N)N,3.8724,0.85362,0.75013,1.8511,78.09,-0.247,-0.0501,0.1969,1536.2027,0.15849,-419.221852,-419.212289,-419.211345,-419.257535,35.008,-1823.659753201,-1834.545151824,-1845.214059842,-1696.180044833 -gdb_53832,NC(=N)C(=O)CC1CN1,3.21268,1.03351,0.81264,2.1,74.49,-0.2412,-0.0617,0.1794,1381.4339,0.148027,-435.253632,-435.244394,-435.24345,-435.288783,33.737,-1694.997817877,-1705.197976672,-1715.273888685,-1573.561648688 -gdb_53833,NC(=N)C(=O)CC1CO1,3.17204,1.07957,0.8643,2.5356,71.06,-0.2389,-0.0607,0.1782,1314.1548,0.135534,-455.140608,-455.131601,-455.130657,-455.175071,32.804,-1636.345179156,-1645.801739786,-1655.284655794,-1521.214847908 -gdb_53834,C1CN1CC(=O)C(=N)N,4.11907,0.89572,0.76779,1.656,74.88,-0.2394,-0.0588,0.1806,1466.1371,0.146743,-435.249066,-435.239699,-435.238755,-435.284087,34.09,-1692.132611783,-1702.251821917,-1712.32773393,-1570.614866424 -gdb_53835,C1CC1NC(=O)C(=N)N,3.95473,0.90903,0.7849,2.0706,75.05,-0.2389,-0.0246,0.2143,1455.4009,0.148407,-435.288367,-435.279127,-435.278183,-435.323358,34.054,-1716.794342992,-1726.993246769,-1737.069158782,-1595.257772363 -gdb_53836,C1CC1OC(=O)C(=N)N,3.97273,0.9363,0.80517,1.9747,71.65,-0.2397,-0.0395,0.2002,1415.3465,0.135363,-455.165398,-455.156232,-455.155288,-455.200699,33.19,-1651.901127266,-1661.257913965,-1670.740829973,-1537.29664856 -gdb_53837,C1CC1NC(=N)C(=O)N,3.87733,0.93209,0.78601,1.6615,75.02,-0.232,-0.0181,0.2138,1438.522,0.148343,-435.298156,-435.288937,-435.287993,-435.332938,33.964,-1722.937028593,-1733.149110059,-1743.225022072,-1601.269308583 -gdb_53838,NC(=O)C(=N)OC1CC1,3.94158,0.95815,0.81282,3.1241,70.78,-0.247,-0.0286,0.2184,1393.6743,0.135088,-455.161482,-455.152319,-455.151375,-455.196507,33.147,-1649.443802022,-1658.802471248,-1668.285387256,-1534.666130832 -gdb_53839,C1CC1CC(=O)C(=O)N,3.91493,0.84769,0.74414,1.2395,73.02,-0.2386,-0.0611,0.1774,1523.6755,0.146224,-439.123914,-439.114414,-439.11347,-439.159582,34.137,-1774.473715254,-1784.5100942001,-1794.586006213,-1653.722158384 -gdb_53840,NC(=O)C(=O)CC1CN1,2.93541,1.15632,0.92687,1.8673,69.99,-0.2361,-0.0714,0.1647,1260.3503,0.135945,-455.164981,-455.155966,-455.155022,-455.19938,32.701,-1651.6394560131,-1661.090996571,-1670.573912579,-1536.468964189 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-gdb_53893,CC(=O)C(C#C)C(=O)C,1.86812,1.44861,1.08223,2.9413,75.74,-0.2449,-0.0338,0.2111,1209.0805,0.130301,-421.830072,-421.819558,-421.818614,-421.866968,36.237,-1739.032006934,-1747.5441665191,-1757.027082527,-1626.044618921 -gdb_53894,CC(=O)C(C#C)C(N)=O,1.92669,1.39958,1.10961,2.4301,72.45,-0.245,-0.0398,0.2051,1183.0735,0.120907,-437.903282,-437.89339,-437.892445,-437.938961,35.071,-1636.3677694801,-1644.3810594101,-1653.270351904,-1528.9940769811 -gdb_53895,CC(=O)C(C#N)C(N)=O,1.87329,1.43479,1.13693,3.7088,67.62,-0.2704,-0.0594,0.211,1152.8076,0.110461,-454.008342,-453.998766,-453.997822,-454.04418,33.101,-1553.6896936761,-1561.0120961971,-1569.309020195,-1452.7931490751 -gdb_53896,NC(=[NH2+])C(C#C)C([O-])=O,3.10902,0.66362,0.64104,2.1985,74.95,-0.1857,0.0164,0.2021,1727.4754,0.108729,-453.981069,-453.970075,-453.969131,-454.020131,36.719,-1536.575640719,-1543.0082354781,-1551.305159476,-1437.702185134 -gdb_53897,NC(=[NH2+])[C-](C#N)C(N)=O,1.96591,1.74694,0.92682,3.5605,74.02,-0.2167,-0.0095,0.2072,1174.4112,0.11274,-450.209037,-450.199357,-450.198413,-450.243945,34.659,-1518.752502592,-1526.0090166681,-1534.305940666,-1416.912184455 -gdb_53898,C#CC(C(=O)N)C(=O)N,1.84537,1.79335,0.98503,2.8807,68.38,-0.2518,0.0031,0.2549,1149.4688,0.110981,-453.979544,-453.970205,-453.96926,-454.014146,34.24,-1535.618689494,-1543.089811648,-1551.386108137,-1433.946543769 -gdb_53899,C(#N)C(C(=O)N)C(=O)N,1.90832,1.45485,1.14972,4.7847,63.84,-0.2684,-0.0193,0.249,1115.2601,0.100523,-470.081159,-470.071904,-470.07096,-470.116282,32.464,-1450.778845185,-1457.4134978421,-1465.117425835,-1355.811005616 -gdb_53900,CC(=O)C(C#C)C1CC1,2.03336,1.36989,0.94192,2.1543,81.89,-0.2419,-0.0186,0.2234,1305.8651,0.155669,-385.860911,-385.850868,-385.849923,-385.896796,36.08,-1894.716989834,-1905.302439155,-1915.970719664,-1767.980252122 -gdb_53901,CC(=O)C(C#C)C1CN1,2.14815,1.40756,1.06318,3.1202,77.87,-0.2438,-0.022,0.2218,1206.1459,0.144734,-401.898749,-401.88898,-401.888036,-401.934231,34.863,-1769.8565040321,-1779.724710566,-1789.800622579,-1649.24425416 -gdb_53902,CC(=O)C(C#C)C1CO1,1.92659,1.59773,1.11589,1.9403,73.88,-0.2493,-0.023,0.2262,1150.9681,0.131997,-421.780963,-421.771306,-421.770362,-421.816117,34.182,-1708.2156674531,-1717.265602251,-1726.748518259,-1594.135158762 -gdb_53903,CC(=O)C(C#C)N1CC1,2.20002,1.36795,1.0956,3.2741,78.26,-0.2382,-0.0221,0.2162,1188.8425,0.144083,-401.89169,-401.881928,-401.880983,-401.926982,35.01,-1765.426918001,-1775.299517098,-1785.374801602,-1644.695441419 -gdb_53904,CC(=O)C(C#N)C1CC1,2.08615,1.39099,0.92444,2.8986,76.73,-0.2657,-0.0366,0.2291,1284.5281,0.145286,-401.968126,-401.958405,-401.957461,-402.004316,34.006,-1813.391195925,-1823.289522891,-1833.365434904,-1693.223222425 -gdb_53905,CC(=O)C(C#N)C1CN1,2.18893,1.36103,1.08915,1.0645,72.69,-0.2646,-0.0428,0.2218,1172.0195,0.134288,-418.00689,-417.997416,-417.996471,-418.042645,32.913,-1689.111783457,-1698.2759248931,-1707.758213392,-1575.0482175091 -gdb_53906,CC(=O)C(C#N)C1CO1,2.11863,1.45728,1.11384,2.0384,69.36,-0.2685,-0.0401,0.2284,1134.303,0.121607,-437.889003,-437.879747,-437.878803,-437.923949,32.099,-1627.407568469,-1635.8199541231,-1644.709874126,-1519.5739118731 -gdb_53907,CC(=O)C(C#N)N1CC1,1.8954,1.5595,1.0286,2.9877,73.94,-0.2635,-0.0426,0.2209,1195.4335,0.133492,-417.998235,-417.988742,-417.987797,-418.033728,33.042,-1683.6806930621,-1692.832911827,-1702.315200326,-1569.4527197561 -gdb_53908,NC(=O)C(C#C)C1CC1,1.94378,1.53113,0.94867,2.9797,78.44,-0.2404,0.0241,0.2645,1248.9082,0.14597,-401.934496,-401.924918,-401.923974,-401.969505,35.346,-1792.288068255,-1802.276129008,-1812.352041021,-1671.379006626 -gdb_53909,NC(=O)C(C#C)C1CN1,2.12749,1.55818,1.04883,4.4761,74.38,-0.2327,0.0138,0.2465,1151.5756,0.135181,-417.976197,-417.966981,-417.966037,-418.010518,34.039,-1669.8516497201,-1679.177688478,-1688.660604486,-1554.888235866 -gdb_53910,NC(=O)C(C#C)C1CO1,2.17538,1.42871,1.06099,4.8804,70.8,-0.2494,0.0154,0.2647,1163.4152,0.121464,-437.847782,-437.838228,-437.837284,-437.883413,33.825,-1601.54101998,-1609.766407952,-1618.656327955,-1494.137207049 -gdb_53911,NC(=O)C(C#C)N1CC1,2.00243,1.49884,1.02721,3.3619,75.41,-0.2403,0.0164,0.2566,1195.1328,0.134035,-417.966491,-417.957059,-417.956115,-418.00126,34.358,-1663.7610473661,-1672.95154418,-1682.434460188,-1549.078757544 -gdb_53912,NC(=O)C(C#N)C1CC1,1.99704,1.52065,0.94657,1.4694,73.36,-0.2619,0.0062,0.2681,1225.9266,0.135612,-418.041773,-418.032517,-418.031573,-418.07675,33.319,-1711.001179904,-1720.302118302,-1729.78503431,-1596.449411954 -gdb_53913,NC(=O)C(C#N)C1CN1,2.35657,1.39342,1.06325,3.8188,68.96,-0.2675,-0.0077,0.2598,1141.6459,0.124781,-434.078653,-434.069692,-434.068748,-434.113109,32.059,-1585.53954048,-1594.13641378,-1603.026333783,-1477.038214308 -gdb_53914,NC(=O)C(C#N)N1CC1,2.03071,1.49541,1.03176,5.309,70.36,-0.262,-0.0043,0.2577,1171.3211,0.123713,-434.072213,-434.063149,-434.062204,-434.106842,32.295,-1581.49838252,-1590.030622393,-1598.919914887,-1473.105615405 -gdb_53915,CC(=O)C(C)(C#C)C#C,1.69316,1.54913,1.32753,2.015,80.61,-0.2454,-0.0281,0.2173,1132.3987,0.129946,-384.637812,-384.627217,-384.626273,-384.674105,37.834,-1755.062979357,-1763.524938222,-1773.00785423,-1641.953227089 -gdb_53916,CC(=O)C(C)(C#C)C#N,1.71042,1.5572,1.33679,2.5857,75.54,-0.2672,-0.046,0.2212,1106.9208,0.119654,-400.74351,-400.733327,-400.732382,-400.778902,35.749,-1672.7852542951,-1680.616566615,-1689.505859109,-1565.487490385 -gdb_53917,CC(=O)C(C)(C#N)C#N,1.72409,1.54849,1.35181,1.936,70.58,-0.2922,-0.0664,0.2257,1084.4915,0.109186,-416.845663,-416.835798,-416.834854,-416.881017,33.787,-1588.2830098281,-1595.4246897571,-1603.721613755,-1487.338774543 -gdb_53918,CC(=O)C(C#C)(C#C)O,1.8544,1.57861,1.24155,2.6207,74.04,-0.2519,-0.031,0.2209,1103.497,0.106085,-420.556207,-420.545938,-420.544994,-420.591513,36.606,-1567.521874563,-1574.410668365,-1582.707592363,-1466.907709012 -gdb_53919,CC(=O)C(O)(C#C)C#N,1.85652,1.59288,1.25091,5.3052,68.95,-0.2724,-0.0505,0.2219,1079.0014,0.095671,-436.660089,-436.650182,-436.649238,-436.695175,34.564,-1484.1045931571,-1490.331364964,-1498.0352929571,-1389.729749593 -gdb_53920,CC(=O)C(C#N)(C#N)O,1.87241,1.59622,1.25616,4.4018,64.06,-0.296,-0.0719,0.2241,1057.02,0.085024,-452.759352,-452.749739,-452.748795,-452.794512,32.685,-1397.7888476801,-1403.31092688,-1410.421858868,-1309.837813749 -gdb_53921,CC(C#C)(C#C)C(=O)N,1.77729,1.6086,1.27611,3.0563,77.09,-0.2464,0.0126,0.259,1104.4986,0.120006,-400.709522,-400.699348,-400.698404,-400.744522,37.249,-1651.4574784031,-1659.2944383041,-1668.184358307,-1543.9137309651 -gdb_53922,CC(C#C)(C#N)C(N)=O,1.77688,1.63679,1.28229,1.3596,72.02,-0.2677,-0.0046,0.2631,1079.2135,0.109672,-416.815419,-416.8056,-416.804656,-416.850315,35.153,-1569.3046276321,-1576.4751729751,-1584.7720969731,-1468.0729932251 -gdb_53923,CC(C#N)(C#N)C(=N)N,1.77955,1.57775,1.34837,3.6489,71.24,-0.2744,-0.0166,0.2578,1069.6957,0.111307,-413.012434,-413.002827,-413.001883,-413.047175,34.233,-1532.058203428,-1539.3611531701,-1547.658077168,-1430.36911496 -gdb_53924,CC(C#N)(C#N)C(=O)N,1.79547,1.63253,1.29346,2.888,67.12,-0.2922,-0.0263,0.2659,1056.0131,0.09924,-432.917692,-432.908208,-432.907264,-432.952602,33.149,-1484.877684245,-1491.36926485,-1499.073192843,-1390.032208931 -gdb_53925,NC(=N)C(N)(C#C)C#N,1.85346,1.62745,1.25568,5.5573,73.14,-0.253,-0.0048,0.2481,1078.9059,0.111145,-412.950464,-412.940872,-412.939927,-412.984664,35.33,-1493.171470698,-1500.483833075,-1508.780129564,-1391.142899861 -gdb_53926,C(#N)C(C#N)(C(=N)N)N,1.85634,1.74411,1.19861,3.8838,67.67,-0.2776,-0.0399,0.2377,1055.7226,0.100606,-429.049784,-429.040453,-429.039508,-429.083904,33.393,-1406.891493234,-1413.478455207,-1421.181755691,-1311.190095644 -gdb_53927,C#CC(C#C)(C(=N)N)O,1.84954,1.61931,1.24716,2.9203,74.27,-0.2362,-0.0085,0.2277,1087.1518,0.108872,-416.725925,-416.716128,-416.715183,-416.760288,36.519,-1513.146337186,-1520.330687727,-1528.626984216,-1411.580240482 -gdb_53928,NC(=N)C(O)(C#C)C#N,1.84781,1.61925,1.2828,5.8524,69.46,-0.2591,-0.02,0.2391,1060.4498,0.097807,-432.825501,-432.815848,-432.814904,-432.859944,34.973,-1427.027002026,-1433.41253361,-1441.116461603,-1331.888480009 -gdb_53929,C(#N)C(C#N)(C(=N)N)O,1.86645,1.62543,1.29307,6.4363,64.52,-0.2758,-0.0423,0.2336,1036.1926,0.087113,-448.926319,-448.916892,-448.915948,-448.96077,33.206,-1341.687033044,-1347.325201409,-1354.436133397,-1252.930905066 -gdb_53930,C#CC(C#C)(C(=O)N)N,1.81649,1.5903,1.28369,3.4196,73.77,-0.2427,0.0074,0.2501,1086.3763,0.109295,-416.750849,-416.740922,-416.739978,-416.78545,36.443,-1528.786371502,-1535.889145873,-1544.186069871,-1427.36962194 -gdb_53931,NC(=O)C(N)(C#C)C#N,1.84505,1.59705,1.28479,4.978,68.71,-0.264,-0.0148,0.2492,1062.6237,0.098992,-432.854926,-432.845383,-432.844439,-432.889371,34.331,-1445.491454351,-1451.946011925,-1459.649939918,-1350.354187352 -gdb_53932,C(#N)C(C#N)(C(=O)N)N,1.80679,1.60542,1.34488,3.6119,63.64,-0.29,-0.0356,0.2544,1029.5956,0.087902,-448.957101,-448.947585,-448.946641,-448.991921,32.895,-1361.003015082,-1366.585335146,-1373.696267134,-1272.478437925 -gdb_53933,C#CC(C#C)(C(=O)N)O,1.81575,1.62063,1.28438,4.2607,70.58,-0.2493,-0.0069,0.2425,1066.317,0.095959,-436.624881,-436.614903,-436.613958,-436.65991,36.097,-1462.011256285,-1468.1934749531,-1475.896775437,-1367.600644708 -gdb_53934,NC(=O)C(O)(C#C)C#N,1.8436,1.58983,1.30741,5.8196,65.12,-0.2714,-0.0227,0.2487,1045.3066,0.085828,-452.733261,-452.723743,-452.722799,-452.767807,33.846,-1381.4165103611,-1386.998202916,-1394.109134904,-1293.080185904 -gdb_53935,CC(=O)C(C)(C)C(=O)C,1.86051,1.42885,1.34485,0.9856,78.97,-0.2428,-0.0455,0.1973,1173.4255,0.177472,-424.276291,-424.265215,-424.26427,-424.312709,39.743,-2018.3532055771,-2030.06691608,-2041.921188599,-1878.323944718 -gdb_53936,CC(=O)C(C)(C)C(=O)N,2.10235,1.43469,1.19897,2.0714,75.57,-0.2442,-0.0328,0.2115,1168.2506,0.168029,-440.35004,-440.33959,-440.338645,-440.385867,38.477,-1916.0271954741,-1927.2445463581,-1938.505822872,-1782.0044507631 -gdb_53937,CC(=O)C(C)(C(=O)C)O,1.99808,1.44908,1.28296,0.5822,72.59,-0.2443,-0.0499,0.1945,1140.0644,0.15408,-460.212086,-460.201527,-460.200583,-460.247695,37.943,-1841.7307573831,-1851.9911570421,-1862.66006506,-1714.3087798431 -gdb_53938,CC(=O)C(C)(O)C(N)=O,2.16012,1.42573,1.26025,4.3329,68.24,-0.2416,-0.0239,0.2177,1111.7713,0.143467,-476.274887,-476.26426,-476.263316,-476.310507,38.055,-1732.5347787481,-1741.863327542,-1751.939239555,-1611.497077774 -gdb_53939,CC(C)(C(N)=[NH2+])C([O-])=O,2.48624,0.75671,0.66108,0.3201,77.03,-0.1794,0.0461,0.2255,1737.7755,0.155238,-456.410898,-456.398908,-456.397964,-456.451112,39.964,-1805.611966852,-1814.9737736231,-1825.642681641,-1680.7194780911 -gdb_53940,CC(C)(C(=O)N)C(=O)N,2.13101,1.47122,1.21723,2.8746,72,-0.2417,0.0077,0.2494,1128.1602,0.157938,-456.425104,-456.414912,-456.413968,-456.460118,37.967,-1814.526359706,-1825.016427659,-1835.6853356771,-1686.3708241451 -gdb_53941,CC(N)(C(N)=[NH2+])C([O-])=O,1.73329,1.20539,0.97148,2.2084,72.09,-0.1663,0.0331,0.1994,1327.973,0.14432,-472.453268,-472.44141,-472.440465,-472.492683,39.587,-1683.595351838,-1692.1508095441,-1702.226094048,-1564.578857353 -gdb_53942,CC(C(=O)N)(C(=O)N)N,2.14307,1.49867,1.24461,1.6724,68.65,-0.2397,0.0089,0.2486,1095.8814,0.147753,-472.480846,-472.471157,-472.470213,-472.515052,36.598,-1700.90079504,-1710.817319767,-1720.89323178,-1578.6156061741 -gdb_53943,CC([NH3+])(C(N)=O)C([O-])=O,1.8147,1.13254,1.01642,6.0923,71.3,-0.1668,0.0306,0.1974,1302.6333,0.131737,-492.305632,-492.294368,-492.293424,-492.344749,36.855,-1603.2233716091,-1611.2630169171,-1620.7459329251,-1490.757443575 -gdb_53944,CC(O)(C(N)=[NH2+])C([O-])=O,1.78858,1.23385,1.03991,1.3052,67.73,-0.1796,0.0384,0.2181,1266.8055,0.131932,-492.337307,-492.325776,-492.324832,-492.375667,38.663,-1623.0997191841,-1630.971819589,-1640.454735597,-1510.1587668371 -gdb_53945,CC(C(=O)N)(C(=O)N)O,2.22454,1.43389,1.22886,5.3304,65.1,-0.2324,0.0079,0.2403,1097.8973,0.134253,-492.343662,-492.333766,-492.332822,-492.379011,36.501,-1627.0875388791,-1635.9856164991,-1645.4685325071,-1512.2571569331 -gdb_53946,CC(=O)C(C)(C)C1CC1,2.44409,1.21268,1.09907,2.4717,85.23,-0.2362,-0.008,0.2282,1284.0973,0.202701,-388.302002,-388.291405,-388.290461,-388.337753,39.59,-2170.8203223251,-2184.612342636,-2197.653234674,-2017.257574863 -gdb_53947,CC(=O)C(C)(C)C1CO1,2.23047,1.37745,1.16283,2.5207,78.33,-0.2394,-0.0123,0.227,1191.5741,0.178872,-424.228379,-424.218028,-424.217083,-424.263774,37.812,-1988.2879943691,-2000.456648897,-2012.310921416,-1847.6167918031 -gdb_53948,CC(=O)C(C)(C)N1CC1,2.33047,1.34263,1.16652,2.4816,82.27,-0.2301,-0.0083,0.2219,1208.716,0.190553,-404.339393,-404.328836,-404.327892,-404.375318,38.784,-2045.67934,-2058.6072804181,-2071.055176451,-1898.603153071 -gdb_53949,CC(=O)C(C)(O)C1CC1,2.34935,1.27556,1.16136,2.7014,78.57,-0.2363,-0.0093,0.227,1217.2056,0.17887,-424.233427,-424.222961,-424.222016,-424.269275,38.514,-1991.4556598011,-2003.5521507941,-2015.406423313,-1851.0687188121 -gdb_53950,CC(=O)C(C)(O)C1CN1,2.47111,1.21334,1.18095,2.6238,74.98,-0.245,-0.0246,0.2204,1202.5142,0.167728,-440.272668,-440.262417,-440.261473,-440.308322,37.444,-1867.4755691261,-1878.817794301,-1890.079698324,-1733.344265358 -gdb_53951,CC(=O)C(C)(O)C1CO1,2.45792,1.24826,1.22232,1.7129,71.27,-0.2371,-0.0187,0.2184,1164.9187,0.155596,-460.161786,-460.151939,-460.150995,-460.19672,36.064,-1810.1670546831,-1820.8742407501,-1831.5431487681,-1682.3215085681 -gdb_53952,CC(C)(C1CC1)C(=O)N,2.44465,1.31955,1.08225,3.4802,81.57,-0.2344,0.0382,0.2726,1229.7047,0.192664,-404.376718,-404.366347,-404.365403,-404.41214,39.068,-2069.1011134251,-2082.1457705171,-2094.59366655,-1921.7092894691 -gdb_53953,CC(C)(C1CN1)C(N)=O,2.33567,1.22886,1.2003,4.6043,78.28,-0.2345,0.0291,0.2637,1205.2169,0.181355,-420.414384,-420.404026,-420.403082,-420.450421,38.179,-1944.132696075,-1956.2963305311,-1968.151230559,-1803.5041641211 -gdb_53954,CC(C)(C1C[NH2+]1)C([O-])=O,1.59193,1.00135,0.72634,1.4473,78.44,-0.2247,0.0235,0.2482,1635.459,0.166326,-440.344839,-440.332508,-440.331564,-440.38613,39.7,-1912.7635211651,-1922.8005276201,-1934.062431643,-1782.16948563 -gdb_53955,CC(C)(C1CO1)C(N)=O,2.43102,1.22916,1.18323,3.6891,74.61,-0.2443,0.0275,0.2717,1187.37,0.168747,-440.299703,-440.289551,-440.288607,-440.334978,37.333,-1884.4402749411,-1895.8446235071,-1907.1065275301,-1750.071145262 -gdb_53956,CC(C)(C(=O)N)N1CC1,2.47012,1.33211,1.16909,3.2564,78.83,-0.2291,0.0407,0.2698,1178.9155,0.180903,-420.415657,-420.405567,-420.404623,-420.450503,37.983,-1944.9315150321,-1957.2633219001,-1969.118221928,-1803.5556198591 -gdb_53957,CC([NH3+])(C1CC1)C([O-])=O,2.43386,1.25664,1.16939,4.8545,74.28,-0.2474,0.023,0.2704,1186.8042,0.170351,-440.308418,-440.298928,-440.297984,-440.342757,35.933,-1889.9090158761,-1901.7287754001,-1912.990679423,-1754.9525377731 -gdb_53958,CC([NH3+])(C1CN1)C([O-])=O,2.45629,1.26454,1.17885,4.6691,70.79,-0.2463,0.0154,0.2617,1158.3485,0.159147,-456.346849,-456.337513,-456.336568,-456.381114,34.996,-1765.4206429111,-1776.4478585681,-1787.1161390771,-1636.7951031091 -gdb_53959,CC([NH3+])(C1CO1)C([O-])=O,2.34245,1.34124,1.24462,3.4219,67.03,-0.2541,0.0136,0.2677,1110.1464,0.146784,-476.233632,-476.224528,-476.223584,-476.267552,33.856,-1706.6468949531,-1716.9311399541,-1727.0070519671,-1584.5424286791 -gdb_53960,CC(O)(C1CC1)C(N)=O,2.46441,1.24714,1.1813,2.4013,74.93,-0.2351,0.029,0.264,1188.3123,0.169363,-440.30992,-440.300066,-440.299122,-440.344434,37.416,-1890.8515343941,-1902.4428806421,-1913.704784665,-1756.0048703661 -gdb_53961,CC(O)(C1CN1)C(N)=O,2.49338,1.26192,1.19103,3.7646,71.33,-0.2372,0.0193,0.2566,1157.4095,0.158461,-456.349489,-456.339862,-456.338917,-456.383816,36.223,-1767.0772666711,-1777.9218772091,-1788.590157718,-1638.4906324271 -gdb_53962,CC(O)(C1CO1)C(N)=O,2.40818,1.3183,1.2529,2.3311,67.47,-0.2447,0.0289,0.2735,1113.0239,0.145529,-476.237385,-476.227827,-476.226882,-476.271793,35.525,-1709.0019362301,-1719.001292145,-1729.076576649,-1587.2036943481 -gdb_53963,CC(=O)C(C)(C)CC#C,3.02116,1.0323,0.93492,2.4916,84.41,-0.2429,-0.0145,0.2284,1354.5248,0.177609,-387.086927,-387.075942,-387.074998,-387.122843,40.188,-2036.2014440641,-2047.972885395,-2059.827785423,-1896.113197359 -gdb_53964,CC(=O)C(C)(C)CC#N,3.01899,1.04015,0.94121,4.0022,79.21,-0.2584,-0.028,0.2304,1322.1907,0.167362,-403.196033,-403.185404,-403.18446,-403.231826,38.071,-1956.0622696741,-1967.167923956,-1978.429827979,-1822.274213329 -gdb_53965,CC(=O)C(C)(O)CC#C,3.0385,1.05308,0.9844,2.1215,77.8,-0.2457,-0.0182,0.2274,1291.0418,0.153918,-423.018396,-423.00772,-423.006776,-423.054499,38.835,-1856.8643919361,-1867.0520005511,-1877.720908569,-1730.008427514 -gdb_53966,CC(=O)C(C)(O)CC#N,3.08907,1.04738,0.95542,3.7233,72.57,-0.2555,-0.0365,0.219,1281.2329,0.143277,-439.122446,-439.11193,-439.110986,-439.158413,37.056,-1773.5525320421,-1782.951361844,-1793.027273857,-1652.9886003631 -gdb_53967,CC(C)(CC#C)C(=O)N,3.05576,1.04947,0.94578,3.4411,80.59,-0.2457,0.0296,0.2753,1314.4322,0.167016,-403.159307,-403.148246,-403.147302,-403.195952,40.009,-1933.0163741401,-1943.8509445341,-1955.112848557,-1799.7629554631 -gdb_53968,CC(C)(CC#N)C(=O)N,3.05196,1.05813,0.95282,5.0558,75.4,-0.2602,0.0162,0.2764,1281.7871,0.156893,-419.268542,-419.257948,-419.257003,-419.304548,37.844,-1852.9581484111,-1863.1965852551,-1873.864865764,-1725.6811254501 -gdb_53969,CC([NH3+])(CC#C)C([O-])=O,2.94835,1.05929,1.01016,4.6665,73.3,-0.253,0.009,0.2621,1249.2246,0.145505,-439.091343,-439.081548,-439.080604,-439.125986,36.277,-1754.0351196151,-1763.8863834061,-1773.9622954191,-1632.6403660201 -gdb_53970,CC(N)(CC#N)C(N)=O,2.92467,1.04806,0.9986,5.7541,72.56,-0.2505,0.0035,0.254,1255.2736,0.146491,-435.312703,-435.30248,-435.301536,-435.348541,37.01,-1732.065402016,-1741.647464446,-1751.723376459,-1611.06033151 -gdb_53971,CC([NH3+])(CC#N)C([O-])=O,3.0922,1.06978,0.97685,2.2953,68.1,-0.2707,-0.0021,0.2686,1227.9562,0.135022,-455.198896,-455.189394,-455.18845,-455.233453,34.409,-1672.921423748,-1682.0673674231,-1691.5502834311,-1557.8500783461 -gdb_53972,CC(O)(CC#C)C(N)=O,3.05696,1.06803,1.00682,2.7346,74.01,-0.2452,0.0228,0.2679,1248.556,0.143956,-439.09422,-439.083814,-439.08287,-439.129753,38.276,-1755.8404630081,-1765.3083188001,-1775.384230813,-1635.004192423 -gdb_53973,CC(O)(CC#N)C(N)=O,3.09897,1.06458,0.97445,4.5788,68.84,-0.2554,0.0085,0.2639,1238.6467,0.133713,-455.198471,-455.188462,-455.187518,-455.233546,36.149,-1672.654732423,-1681.4825290351,-1690.9654450431,-1557.908436683 -gdb_53974,CC(=O)C(C)(C)CC=O,2.87192,1.01246,0.93183,2.8008,79.46,-0.2464,-0.029,0.2174,1360.1031,0.177684,-424.261199,-424.250196,-424.249252,-424.298149,38.916,-2008.882839749,-2020.6423584091,-2032.497258437,-1869.1874136781 -gdb_53975,CC(=O)C(C)(C)NC=O,2.77654,1.13598,1.00034,3.2873,76.31,-0.2502,-0.0272,0.223,1266.7925,0.167207,-440.334067,-440.323381,-440.322437,-440.369841,38.325,-1906.0039942171,-1917.0732529771,-1928.335157,-1771.947991529 -gdb_53976,CC(=O)C(C)(C)OC=N,2.61636,1.12548,0.9561,2.2839,77.78,-0.2519,-0.0221,0.2298,1315.1716,0.166426,-440.308689,-440.297909,-440.296964,-440.345277,38.264,-1890.0790708151,-1901.089343729,-1912.350620243,-1756.5338604531 -gdb_53977,CC(=O)C(C)(C)OC=O,2.62314,1.11819,0.95209,1.7481,72.92,-0.2576,-0.0291,0.2285,1294.4211,0.154175,-460.211158,-460.200564,-460.19962,-460.247481,37.289,-1841.1484290311,-1851.386865875,-1862.055773893,-1714.1744929171 -gdb_53978,CC(=O)C(C)(O)CC=O,2.93449,1.1028,1.01109,0.8415,72,-0.2445,-0.0416,0.203,1254.5455,0.154202,-460.198777,-460.188405,-460.187461,-460.234438,37.235,-1833.3792401021,-1843.756983944,-1854.425891962,-1705.98989303 -gdb_53979,CC(C)(CC=O)C(=O)N,2.83831,1.02998,0.95379,3.1649,75.81,-0.2462,-0.0285,0.2177,1316.6645,0.167592,-440.333745,-440.322958,-440.322014,-440.370652,38.415,-1905.8019363191,-1916.8078166701,-1928.0697206931,-1772.4569013281 -gdb_53980,CC(C)(NC=[NH2+])C([O-])=O,2.71143,1.087,0.93451,7.1384,75.48,-0.2408,0.0033,0.2442,1315.4002,0.15712,-456.396333,-456.386045,-456.385101,-456.432597,37.22,-1796.4722982671,-1806.9021253561,-1817.571033374,-1669.101148956 -gdb_53981,CC(C)(C(=O)N)NC=O,2.87313,1.14073,1.01459,3.7512,72.8,-0.2506,0.01,0.2606,1231.0991,0.157605,-456.408169,-456.39801,-456.397065,-456.443108,37.3,-1803.899494791,-1814.410270541,-1825.07855105,-1675.696896055 -gdb_53982,CC(C)(OC=N)C(N)=O,2.74365,1.12217,0.96433,1.7474,74.25,-0.2511,0.014,0.2651,1284.1922,0.156589,-456.384806,-456.374372,-456.373427,-456.420518,37.585,-1789.2390020241,-1799.5772127991,-1810.245493308,-1661.5214677451 -gdb_53983,CC(C)(C(=O)N)OC=O,2.7518,1.11422,0.9598,0.5804,69.43,-0.257,-0.0038,0.2531,1263.7865,0.144308,-476.286963,-476.276702,-476.275758,-476.322417,36.639,-1740.1125774321,-1749.67079452,-1759.7467065331,-1618.970709964 -gdb_53984,CC(O)(CC=O)C(N)=O,2.96712,1.11645,1.03426,1.3111,68.35,-0.2441,-0.041,0.2031,1212.5196,0.144417,-476.274836,-476.264832,-476.263887,-476.309882,36.525,-1732.5027757891,-1742.2222626901,-1752.2975471941,-1611.1048846491 -gdb_53985,CC(=O)C(C)(C=O)C#C,1.87572,1.60018,1.16519,1.4076,75.72,-0.2522,-0.0615,0.1906,1136.4255,0.130158,-421.816913,-421.806501,-421.805556,-421.852632,36.593,-1730.7746160031,-1739.3507815061,-1748.833070005,-1617.0486498971 -gdb_53986,CC(=O)C(C)(C=O)C#N,1.86382,1.4511,1.37731,2.5968,70.43,-0.2749,-0.0782,0.1967,1087.6142,0.119585,-437.924487,-437.914323,-437.913379,-437.960501,34.613,-1649.6740978251,-1657.5167053071,-1666.40662531,-1542.5106208411 -gdb_53987,CC(=O)C(O)(C=O)C#C,1.9801,1.49959,1.29167,3.2288,68.64,-0.2471,-0.0535,0.1936,1079.0033,0.105863,-457.73774,-457.727322,-457.726378,-457.774079,35.651,-1544.7596130971,-1551.5542805491,-1559.8512045471,-1444.537640671 -gdb_53988,CC(=O)C(O)(C=O)C#N,1.82789,1.5099,1.42445,2.9064,63.69,-0.2864,-0.0841,0.2023,1038.7302,0.096176,-473.850026,-473.840528,-473.839584,-473.884708,32.778,-1466.6159173271,-1473.098712806,-1480.8026407991,-1371.731536455 -gdb_53989,CC(C=O)(C#C)C(N)=O,1.84804,1.70448,1.13696,4.9726,72.01,-0.2534,-0.0335,0.2199,1111.3632,0.1201,-437.893071,-437.882901,-437.881956,-437.928607,35.993,-1629.9602750811,-1637.799117509,-1646.688410003,-1522.496848795 -gdb_53990,CC(C=O)(C#N)C(N)=O,1.96626,1.54891,1.22809,2.8057,66.71,-0.2706,-0.0536,0.217,1076.7711,0.109886,-453.998622,-453.988906,-453.987962,-454.033677,33.852,-1547.5903061961,-1554.824857457,-1563.121781455,-1446.2024220481 -gdb_53991,NC(=N)C(O)(C=O)C#C,1.91306,1.64716,1.22824,5.4092,69.12,-0.2507,-0.0245,0.2262,1071.85,0.108626,-453.904191,-453.894371,-453.893426,-453.939023,35.39,-1488.334003817,-1495.503294142,-1503.799590631,-1386.806185162 -gdb_53992,NC(=N)C(O)(C=O)C#N,1.83599,1.60247,1.28114,4.9265,64.46,-0.2639,-0.0651,0.1989,1055.4306,0.09874,-470.019619,-470.010415,-470.009471,-470.054032,32.979,-1412.161941325,-1418.828596941,-1426.532524934,-1316.748570366 -gdb_53993,NC(=O)C(O)(C=O)C#C,1.92145,1.51545,1.3556,4.4508,65.26,-0.245,-0.0477,0.1973,1046.0973,0.09602,-473.81115,-473.801151,-473.800207,-473.846485,34.939,-1442.220877443,-1448.389290913,-1456.093218906,-1347.746259948 -gdb_53994,NC(=O)C(O)(C=O)C#N,1.88231,1.58606,1.39947,3.5158,59.82,-0.2915,-0.0768,0.2147,1005.3994,0.086567,-489.924702,-489.915734,-489.91479,-489.958577,31.78,-1364.8716080671,-1370.797803063,-1377.908735051,-1275.858201399 -gdb_53995,CC(=O)C(C)(C=O)C=O,2.08571,1.38794,1.2194,3.005,69.63,-0.254,-0.0655,0.1886,1130.0421,0.130328,-458.996101,-458.985748,-458.984803,-459.032294,35.298,-1706.5408459321,-1715.1534069571,-1724.6356954561,-1592.8562954201 -gdb_53996,CC(=O)C(C=O)(C=O)O,1.89249,1.52356,1.43413,1.0902,65,-0.2638,-0.0686,0.1952,1033.5785,0.106817,-494.931024,-494.921358,-494.920413,-494.966088,33.431,-1529.3712098901,-1536.637136601,-1544.9334330901,-1428.0931398171 -gdb_53997,CC(C=O)(C=O)C(=O)N,1.99743,1.59802,1.13022,2.0378,66.27,-0.2567,-0.0571,0.1996,1103.1337,0.120992,-475.073743,-475.064042,-475.063098,-475.108772,34.082,-1606.6577283661,-1614.790245006,-1623.680165009,-1498.620131345 -gdb_53998,C(=O)C(C=O)(C(=N)N)O,1.96766,1.64391,1.24204,3.8089,63.73,-0.2557,-0.0562,0.1996,1051.8639,0.109401,-491.086724,-491.077221,-491.076276,-491.121395,33.652,-1466.199251351,-1473.56683452,-1481.863131009,-1364.314380075 -gdb_53999,C(=O)C(C=O)(C(=O)N)O,1.98837,1.5473,1.46436,0.729,60.57,-0.2614,-0.0667,0.1947,993.5081,0.096896,-511.00745,-510.99818,-510.997236,-511.041801,32.788,-1428.7250413801,-1435.350281402,-1443.054209395,-1333.376931357 -gdb_54000,CC(=O)C(=NC1CC1)N,3.4478,0.91412,0.76991,2.0743,84.79,-0.2247,-0.0494,0.1753,1497.8689,0.157593,-419.223603,-419.213769,-419.212825,-419.259437,35.577,-1824.7585214601,-1835.4738651441,-1846.142773162,-1697.373566951 -gdb_54001,C1CC1N=C(C(=O)N)N,3.6869,0.91111,0.77492,1.9602,79.32,-0.2224,-0.0218,0.2006,1464.6533,0.147756,-435.298977,-435.289578,-435.288633,-435.333855,34.918,-1723.452213482,-1733.551343328,-1743.626627832,-1601.8447343361 -gdb_54002,CC(=O)C(=NCC#C)N,3.43536,0.95217,0.82209,1.5163,77.76,-0.2447,-0.0543,0.1903,1399.4406,0.132933,-417.998981,-417.988948,-417.988004,-418.034542,35.789,-1684.148814776,-1692.962178681,-1702.445094689,-1569.9635120821 -gdb_54003,CC(=O)C(=NCC#N)N,3.49854,0.95994,0.82047,2.4456,72.78,-0.2617,-0.0671,0.1946,1369.1422,0.122498,-434.106202,-434.096487,-434.095543,-434.14167,33.835,-1602.826785921,-1610.950517435,-1619.840437438,-1494.960498857 -gdb_54004,C#CCN=C(C(=O)N)N,3.57872,0.9592,0.82785,1.488,73.66,-0.2434,-0.0257,0.2177,1360.8917,0.123157,-434.075073,-434.065498,-434.064554,-434.109711,35.052,-1583.29305826,-1591.504641034,-1600.394561037,-1474.905938726 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-gdb_54013,CC(=N)N(C=O)C(=N)N,2.18202,1.58329,0.97878,2.0238,73.5,-0.2473,-0.0305,0.2169,1186.4647,0.136245,-451.360697,-451.351654,-451.35071,-451.394929,33.474,-1613.577897618,-1623.011240415,-1632.494156423,-1497.942421625 -gdb_54014,CC(=N)N(C=O)C(=O)N,2.21326,1.60386,0.95975,2.4945,68.59,-0.2596,-0.0379,0.2217,1173.3989,0.123876,-471.270845,-471.261825,-471.260881,-471.305585,32.681,-1569.465897445,-1578.025120205,-1586.915040208,-1460.886760157 -gdb_54015,CC(=O)N(C=N)C(=O)C,2.17161,1.59544,0.97144,1.98,72.85,-0.2672,-0.0342,0.233,1193.8915,0.133524,-455.20422,-455.194508,-455.193564,-455.239499,34.038,-1676.262281664,-1685.276448449,-1694.759364457,-1561.6439977601 -gdb_54016,CC(=O)N(C=N)C(=N)N,2.20437,1.63839,0.96885,1.5683,74.29,-0.2428,-0.0241,0.2187,1181.8857,0.135769,-451.365979,-451.35667,-451.355726,-451.401029,33.866,-1616.892400156,-1626.158825559,-1635.641741567,-1501.770226525 -gdb_54017,CC(=O)N(C=N)C(=O)N,2.22937,1.62555,0.95298,0.4713,69.26,-0.2653,-0.0298,0.2355,1171.7884,0.123529,-471.277738,-471.268505,-471.267561,-471.313121,32.925,-1573.791316982,-1582.216880325,-1591.106800328,-1465.6156679811 -gdb_54018,CC(=O)N(C=O)C(=O)C,2.09419,1.53295,1.07279,3.6256,67.95,-0.2769,-0.0437,0.2332,1152.7138,0.120035,-475.095252,-475.085264,-475.084319,-475.1312,33.743,-1620.1548194471,-1628.107241004,-1636.996533498,-1512.693903197 -gdb_54019,CC(=O)N(C=O)C(=N)N,2.16944,1.55454,1.04697,2.0771,68.98,-0.253,-0.0367,0.2163,1148.714,0.122842,-471.256191,-471.246758,-471.245814,-471.291027,33.522,-1560.2703805591,-1568.570442102,-1577.460362105,-1451.751484135 -gdb_54020,CC(=O)N(C=O)C(=O)N,2.21386,1.58128,0.99879,3.2008,64.68,-0.2687,-0.0434,0.2253,1145.3996,0.110807,-491.164485,-491.155359,-491.154415,-491.199108,32.344,-1514.9949787001,-1522.599132762,-1530.89605676,-1413.079986992 -gdb_54021,C(=N)N(C(=N)N)C(=O)N,2.17137,1.64339,1.01458,0.8909,70.06,-0.2432,-0.0105,0.2327,1135.1498,0.125758,-467.436301,-467.427276,-467.426332,-467.470221,33.396,-1512.41591671,-1520.971374416,-1529.861294419,-1402.962031876 -gdb_54022,C(=O)N(C(=N)N)C(=N)N,2.23539,1.57068,1.02193,2.6967,70.03,-0.2441,-0.026,0.2181,1139.0044,0.125529,-467.427284,-467.418511,-467.417567,-467.461089,32.955,-1506.757668057,-1515.471258031,-1524.361178034,-1397.231619688 -gdb_54023,C(=O)N(C(=N)N)C(=O)N,2.23661,1.60078,1.00186,2.4501,64.79,-0.2545,-0.0308,0.2237,1127.84,0.113144,-487.332743,-487.323887,-487.322943,-487.367155,32.322,-1459.703278183,-1467.476232166,-1475.773156164,-1357.29569191 -gdb_54024,C(=N)N(C(=O)N)C(=O)N,2.25906,1.68049,0.96364,1.3954,65.55,-0.27,-0.0136,0.2563,1132.2863,0.11343,-487.355711,-487.347074,-487.34613,-487.389861,31.729,-1474.115904895,-1482.026283349,-1490.323207347,-1371.543911264 -gdb_54025,C(=O)N(C(=O)N)C(=O)N,2.16387,1.61584,1.03503,4.7478,61,-0.2626,-0.0268,0.2358,1101.9731,0.100536,-507.230592,-507.221746,-507.220802,-507.264619,31.747,-1407.873544819,-1414.764221148,-1422.468149141,-1311.961931714 -gdb_54026,CC(=N)N(C=O)C1CC1,2.1758,1.54777,0.97458,0.8592,78.53,-0.2558,-0.0153,0.2405,1224.0752,0.158926,-419.220603,-419.211455,-419.21051,-419.254802,33.819,-1822.87599446,-1834.021809318,-1844.690089827,-1694.465062736 -gdb_54027,CC(=O)C(C=O)C1CC1,2.11228,1.29019,0.93508,1.8778,77.04,-0.2489,-0.0499,0.199,1310.3276,0.155871,-423.041178,-423.03125,-423.030306,-423.077162,34.818,-1871.1603019741,-1881.817287321,-1892.486195339,-1744.229663981 -gdb_54028,CC(=O)C(C=O)C1CN1,2.10895,1.30301,0.94094,2.2483,73.54,-0.2469,-0.0578,0.189,1281.6798,0.144679,-439.079355,-439.069567,-439.068623,-439.115318,33.852,-1746.5125417231,-1756.368198077,-1766.44411009,-1625.9461000081 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-gdb_54033,C1CC1N(C=O)C(=N)N,2.26899,1.54838,0.96334,1.0546,75.02,-0.246,-0.0109,0.235,1198.5486,0.148526,-435.27774,-435.268855,-435.267911,-435.311831,33.177,-1710.125804849,-1720.547474321,-1730.623386334,-1588.02447612 -gdb_54034,NC(=O)C(C=O)C1CC1,2.27079,1.33357,0.9125,1.6109,73.19,-0.2515,-0.0449,0.2067,1273.161,0.14617,-439.115205,-439.105884,-439.104939,-439.15027,33.728,-1769.008739373,-1779.15744243,-1789.232726934,-1647.878794576 -gdb_54035,NC(=O)C(C=O)C1CN1,2.29278,1.34511,0.91362,2.0249,69.63,-0.2522,-0.0526,0.1996,1245.3379,0.135015,-455.15346,-455.144286,-455.143341,-455.188439,32.752,-1644.409924824,-1653.761691451,-1663.24397995,-1529.60338822 -gdb_54036,NC(=O)C(C=O)C1CO1,2.33467,1.35196,0.90933,0.9414,65.94,-0.2585,-0.0488,0.2096,1227.044,0.122282,-475.036948,-475.027914,-475.026969,-475.071905,31.931,-1583.568534711,-1592.1195998541,-1601.008892348,-1475.485757042 -gdb_54037,NC(=O)C(C=O)N1CC1,2.18556,1.43782,1.02055,3.1317,70.11,-0.2468,-0.0317,0.2152,1180.9983,0.134222,-455.149092,-455.139859,-455.138914,-455.183839,32.978,-1641.668965512,-1650.983709108,-1660.465997607,-1526.71684682 -gdb_54038,C1CC1N(C=N)C(=O)N,2.16837,1.62671,0.97299,2.9365,75.63,-0.2461,-0.0058,0.2403,1192.9361,0.148357,-435.285051,-435.276039,-435.275095,-435.31927,33.407,-1714.713523148,-1725.055498977,-1735.13141099,-1592.692515571 -gdb_54039,C1CC1N(C=O)C(=O)N,2.45332,1.38801,0.95457,1.5283,71,-0.2581,-0.0196,0.2385,1213.0535,0.135955,-455.19186,-455.183081,-455.182137,-455.22599,32.363,-1668.506270424,-1678.105903106,-1687.588819114,-1553.166978679 -gdb_54040,CC(=O)C(CC#C)C#C,2.15863,1.23957,0.91938,2.4186,80.72,-0.2477,-0.024,0.2237,1305.3998,0.130878,-384.641241,-384.630932,-384.629988,-384.677238,36.547,-1757.214707718,-1765.856134157,-1775.339050165,-1643.919212786 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-gdb_54045,NC(=O)C(CC#C)C#N,2.50887,1.18125,0.83005,1.2399,72.02,-0.2688,-0.0005,0.2683,1306.7486,0.110633,-416.821436,-416.811879,-416.810935,-416.856776,33.805,-1573.080349285,-1580.415301986,-1588.712225984,-1472.127328874 -gdb_54046,NC(=O)C(CC#N)C#C,2.44182,1.18596,0.82532,5.2657,71.92,-0.265,0.0028,0.2679,1305.8894,0.110719,-416.82304,-416.813533,-416.812588,-416.858246,33.733,-1574.086873721,-1581.453201872,-1589.749498361,-1473.049767104 -gdb_54047,CC(=N)N(CC#C)C=O,1.78002,1.57616,0.96152,4.312,77.08,-0.2527,-0.0192,0.2336,1239.6706,0.133926,-417.999573,-417.98997,-417.989026,-418.034731,34.357,-1684.520300104,-1693.6034928791,-1703.086408887,-1570.082111283 -gdb_54048,CC(=N)N(CC#N)C=O,1.91321,1.51065,0.92931,3.6551,72.89,-0.2823,-0.0385,0.2438,1233.5653,0.123698,-434.103228,-434.094084,-434.093139,-434.13793,32.218,-1600.960574155,-1609.442613308,-1618.331905802,-1492.613615197 -gdb_54049,CC(=O)C(CC#C)C=O,2.48801,1.10663,0.84513,1.4418,76.04,-0.257,-0.0543,0.2026,1357.3972,0.130827,-421.821699,-421.811463,-421.810519,-421.857878,35.381,-1733.7778740771,-1742.464481164,-1751.947397172,-1620.3405621111 -gdb_54050,CC(=O)C(CC#N)C=O,2.48937,1.10681,0.84175,2.9331,71.07,-0.2736,-0.0681,0.2055,1333.4842,0.12046,-437.928142,-437.918267,-437.917323,-437.964156,33.346,-1651.9676432201,-1659.991600803,-1668.881520806,-1544.8041662361 -gdb_54051,CC(=O)N(CC#C)C=N,1.84605,1.54925,0.9497,1.7601,77.73,-0.2551,-0.0169,0.2382,1243.3139,0.133941,-418.004985,-417.995364,-417.99442,-418.039876,34.474,-1687.916378812,-1696.988276425,-1706.471192433,-1573.310645088 -gdb_54052,CC(=O)N(CC#C)C=O,1.97359,1.44849,0.95341,2.0974,72.85,-0.2706,-0.0372,0.2334,1235.8426,0.121464,-437.902066,-437.892496,-437.891551,-437.937401,33.599,-1635.604718536,-1643.8200663641,-1652.709358858,-1528.0151629411 -gdb_54053,CC(=O)N(CC#N)C=N,2.12926,1.37997,0.95142,5.7738,73.24,-0.2753,-0.0351,0.2403,1231.9364,0.123618,-434.110464,-434.101137,-434.100193,-434.145747,32.45,-1605.501229279,-1613.868434285,-1622.758354288,-1497.51885305 -gdb_54054,CC(=O)N(CC#N)C=O,1.94952,1.48691,0.95563,4.9031,68.06,-0.2875,-0.0522,0.2354,1207.6777,0.111058,-454.007546,-453.998329,-453.997385,-454.042771,31.566,-1553.190196512,-1560.737874764,-1569.034798762,-1451.9089888941 -gdb_54055,C#CCN(C=O)C(=N)N,1.93882,1.565,0.93851,4.9302,73.99,-0.2444,-0.0045,0.2399,1213.4059,0.123364,-434.060174,-434.050908,-434.049964,-434.094614,33.865,-1573.943801669,-1582.349284724,-1591.239204727,-1465.432435353 -gdb_54056,C(C#N)N(C=O)C(=N)N,1.95123,1.58182,0.93991,3.8759,68.94,-0.2615,-0.0201,0.2414,1186.5803,0.112857,-450.165084,-450.156131,-450.155187,-450.199432,31.904,-1491.171599515,-1498.884312634,-1507.181236632,-1388.979876338 -gdb_54057,NC(=O)C(CC#C)C=O,2.53179,1.14384,0.82577,1.4065,72.15,-0.2589,-0.0491,0.2098,1329.331,0.121324,-437.896573,-437.886978,-437.886034,-437.931853,34.213,-1632.157811599,-1640.3574717021,-1649.247391705,-1524.533743009 -gdb_54058,NC(=O)C(CC#N)C=O,2.52728,1.14656,0.82518,2.9745,67.14,-0.2747,-0.0637,0.211,1302.8426,0.110915,-454.003382,-453.994115,-453.993171,-454.0386,32.215,-1550.577249036,-1558.093551838,-1566.390475836,-1449.291648855 -gdb_54059,C#CCN(C=N)C(=O)N,1.91896,1.5698,0.94085,2.518,74.44,-0.2507,0.003,0.2537,1215.2834,0.123876,-434.07235,-434.063138,-434.062194,-434.106657,33.652,-1581.584351253,-1590.023719794,-1598.913639797,-1472.98952624 -gdb_54060,C#CCN(C=O)C(=O)N,1.92525,1.5701,0.93849,4.4297,69.24,-0.2629,-0.0136,0.2493,1196.062,0.111384,-453.970542,-453.961474,-453.96053,-454.004765,32.708,-1529.969853476,-1537.611030569,-1545.907954567,-1428.05988184 -gdb_54061,C(C#N)N(C=N)C(=O)N,2.16696,1.42523,0.95525,6.7287,69.13,-0.2713,-0.0233,0.2479,1192.5739,0.113262,-450.17315,-450.16409,-450.163146,-450.208057,31.895,-1496.233087109,-1503.878656765,-1512.175580763,-1394.392141463 -gdb_54062,C(C#N)N(C=O)C(=O)N,1.93287,1.5857,0.93955,2.8411,64.31,-0.2797,-0.0295,0.2501,1170.3972,0.100776,-470.074245,-470.065456,-470.064512,-470.108435,30.845,-1446.440247959,-1453.36731981,-1461.071247803,-1350.886942493 -gdb_54063,CC(=O)C(CC=O)C#C,2.14668,1.13092,0.83121,3.7026,75.86,-0.2521,-0.0351,0.217,1383.5838,0.130541,-421.818479,-421.808015,-421.80707,-421.855956,35.497,-1731.7572950971,-1740.3008301321,-1749.783118631,-1619.1344898131 -gdb_54064,CC(=O)C(CC=O)C#N,2.42544,1.0717,0.77761,3.7744,71.27,-0.2691,-0.0504,0.2188,1402.5109,0.120078,-437.924233,-437.914287,-437.913343,-437.960859,33.368,-1649.5147105391,-1657.4941149831,-1666.384034986,-1542.7352690631 -gdb_54065,CC(=O)C(NC=O)C#C,2.09443,1.23377,0.9383,2.5906,72.87,-0.2577,-0.0381,0.2196,1284.5104,0.120501,-437.891458,-437.88146,-437.880516,-437.927856,34.367,-1628.948103064,-1636.8948770401,-1645.784797043,-1522.0255895361 -gdb_54066,CC(=O)C(OC=N)C#C,2.21631,1.15159,0.89731,2.5801,74.17,-0.2581,-0.0378,0.2203,1323.6446,0.119568,-437.854716,-437.8445,-437.843556,-437.891503,34.548,-1605.8921673861,-1613.7021444,-1622.592064403,-1499.213754859 -gdb_54067,CC(=O)C(OC=N)C#N,2.24002,1.15306,0.89602,1.9718,69.26,-0.2803,-0.0579,0.2225,1303.4086,0.108896,-453.956817,-453.946863,-453.945919,-453.993911,32.679,-1521.3572924511,-1528.44249657,-1536.739420568,-1421.2488991541 -gdb_54068,CC(=O)C(OC=O)C#C,2.33311,1.25042,0.85112,5.8209,70.13,-0.2666,-0.0424,0.2242,1295.2344,0.107455,-457.756466,-457.746739,-457.745795,-457.791956,33.435,-1556.5103466311,-1563.738622802,-1572.0355468001,-1455.7556190641 -gdb_54069,CC(=O)C(OC=O)C#N,2.07698,1.16008,0.89603,1.8253,65.12,-0.2859,-0.0664,0.2195,1291.9316,0.096707,-473.857801,-473.848077,-473.847133,-473.894911,31.642,-1471.4947998021,-1477.835778247,-1485.53970624,-1378.134010782 -gdb_54070,NC(=[NH2+])C([N-]C=O)C#N,2.34937,1.13704,0.81606,6.1857,69.45,-0.2611,-0.0157,0.2454,1338.5931,0.111977,-450.159575,-450.150145,-450.149201,-450.195114,32.849,-1487.714652434,-1495.12804376,-1503.424967758,-1386.270292476 -gdb_54071,NC(=[NH2+])[C-](OC=N)C#N,2.18865,1.48758,0.95498,5.224,74.78,-0.2068,-0.003,0.2038,1184.7014,0.112675,-450.137281,-450.128068,-450.127124,-450.171389,33.269,-1473.724966788,-1481.274527567,-1489.571451565,-1371.382641451 -gdb_54072,NC(=[NH2+])[C-](OC=O)C#N,2.15005,1.29144,0.84427,6.4208,71.04,-0.2246,-0.0227,0.2018,1279.8389,0.09984,-470.03947,-470.030103,-470.029159,-470.074356,32.883,-1424.618622484,-1431.182994133,-1438.886922126,-1329.502063282 -gdb_54073,NC(=O)C(CC=O)C#C,2.48071,1.17867,0.83293,5.7277,73.33,-0.2414,-0.0095,0.232,1314.5099,0.120882,-437.893529,-437.883778,-437.882834,-437.928944,34.693,-1630.247674203,-1638.3494429021,-1647.239362905,-1522.708319328 -gdb_54074,NC(=O)C(CC=O)C#N,2.40862,1.10399,0.7869,3.4723,67.75,-0.2685,-0.0412,0.2272,1357.7993,0.110346,-453.998192,-453.98864,-453.987696,-454.034101,32.68,-1547.3204773261,-1554.657940063,-1562.954864061,-1446.4684858641 -gdb_54075,NC(=O)C(NC=O)C#C,2.2444,1.29171,0.90958,3.8392,68.85,-0.2547,0.0024,0.2571,1244.4601,0.110703,-453.963688,-453.954215,-453.953271,-453.999073,33.567,-1525.66890679,-1533.055942738,-1541.352866736,-1424.488100612 -gdb_54076,NC(=O)C(OC=N)C#C,2.30744,1.19758,0.86389,1.6837,70.28,-0.2574,-0.0018,0.2556,1301.703,0.109716,-453.928739,-453.91891,-453.917966,-453.965062,33.882,-1503.7380947491,-1510.901737493,-1519.198661491,-1403.145892013 -gdb_54077,NC(=O)C(OC=O)C#C,2.35157,1.28037,0.85759,6.5156,66.92,-0.2667,-0.0123,0.2544,1256.4885,0.097687,-473.830002,-473.820663,-473.819719,-473.865032,32.745,-1454.050677111,-1460.633246521,-1468.337174514,-1359.384669371 -gdb_54078,[O-]C(=O)C(NC=[NH2+])C#C,2.1555,0.87361,0.62372,3.0598,87.84,-0.1528,-0.0143,0.1385,1671.8243,0.106388,-453.921192,-453.909317,-453.908373,-453.961545,37.365,-1499.0022843261,-1504.882043656,-1513.178967654,-1400.9389428601 -gdb_54079,[O-]C(=O)C(NC=[NH2+])C#N,2.2414,0.87027,0.6277,7.4367,80.81,-0.1588,-0.0202,0.1387,1636.1753,0.097396,-470.030837,-470.019857,-470.018913,-470.06972,34.762,-1419.2013372871,-1424.753536919,-1432.457464912,-1326.592931558 -gdb_54080,CC(=N)N(CC=O)C=O,1.84631,1.45355,0.89349,3.2173,72.45,-0.2551,-0.0438,0.2113,1278.2529,0.133708,-455.179417,-455.169791,-455.168847,-455.215253,33.271,-1660.698175937,-1669.766308496,-1679.249224504,-1546.429414546 -gdb_54081,CC(=O)C(CC=O)C=O,2.29673,1.02567,0.80238,1.5486,71.85,-0.2619,-0.0684,0.1934,1420.138,0.130637,-458.996568,-458.986309,-458.985365,-459.033481,34.26,-1706.8338926351,-1715.505439506,-1724.988355514,-1593.601148603 -gdb_54082,CC(=O)[C-](OC=[NH2+])C=O,2.29514,1.45141,0.93696,5.2991,73.45,-0.2129,-0.043,0.1698,1214.94,0.122596,-475.043317,-475.034349,-475.033405,-475.077626,32.007,-1587.5651395321,-1596.157620269,-1605.047540272,-1479.0757360311 -gdb_54083,CC(=O)N(CC=O)C=N,2.51268,1.16704,0.84803,5.2763,73.94,-0.2473,-0.031,0.2162,1329.0545,0.133766,-455.185248,-455.175643,-455.174698,-455.220563,33.439,-1664.357180916,-1673.438491164,-1682.920779663,-1549.761487336 -gdb_54084,CC(=O)N(CC=O)C=O,1.99809,1.38448,0.86381,4.3782,68.83,-0.2593,-0.0478,0.2115,1285.9298,0.121318,-475.083067,-475.073606,-475.072662,-475.11822,32.511,-1612.5086222821,-1620.791741082,-1629.681661085,-1504.548836377 -gdb_54085,C(C=O)N(C=O)C(=N)N,1.96713,1.43421,0.88654,3.9907,69.56,-0.2507,-0.0354,0.2154,1252.2922,0.122797,-471.2383,-471.228904,-471.22796,-471.273539,33.106,-1549.04361704,-1557.366896416,-1566.256816419,-1440.777606743 -gdb_54086,NC(=O)C(CC=O)C=O,2.28325,1.21475,0.87278,1.3482,66.96,-0.2606,-0.0489,0.2117,1285.7597,0.121121,-475.076901,-475.067375,-475.066431,-475.113247,32.879,-1608.6394017881,-1616.881732503,-1625.771652506,-1501.42823412 -gdb_54087,NC(=O)C(NC=O)C=O,2.0609,1.53874,0.93689,1.5948,63.39,-0.2544,-0.0432,0.2112,1176.8848,0.111649,-491.150108,-491.141172,-491.140227,-491.184501,31.543,-1505.973281807,-1513.696662579,-1521.992959068,-1403.913963029 -gdb_54088,NC(=O)C(OC=N)C=O,2.52193,1.18591,0.87395,1.7889,65.55,-0.2577,-0.0472,0.2104,1273.0802,0.110067,-491.112341,-491.102888,-491.101944,-491.147568,32.566,-1482.2741494041,-1489.673108023,-1497.970032021,-1380.738173132 -gdb_54089,NC(=O)C(OC=O)C=O,2.57845,1.17396,0.87262,2.544,60.91,-0.2685,-0.0551,0.2134,1249.852,0.097819,-511.014478,-511.005225,-511.00428,-511.049452,31.575,-1433.1351746321,-1439.771082307,-1447.474382791,-1338.178002716 -gdb_54090,C(C=O)N(C=N)C(=O)N,2.02557,1.41352,0.87265,6.2252,70.37,-0.2429,-0.0202,0.2227,1266.3289,0.123462,-471.248464,-471.239141,-471.238197,-471.283554,32.834,-1555.421618516,-1563.7907060491,-1572.680626052,-1447.062109378 -gdb_54091,C(C=O)N(C=O)C(=O)N,1.91869,1.62088,0.94141,2.6824,64.37,-0.2656,-0.0652,0.2004,1175.1475,0.111726,-491.150055,-491.14108,-491.140136,-491.18467,31.358,-1505.94002383,-1513.638931751,-1521.935855749,-1404.02001205 -gdb_54092,CC(=O)C1(C)C2CC1C2,2.65666,1.43837,1.31371,2.5645,82.44,-0.2341,-0.0087,0.2255,1105.8262,0.181277,-387.057157,-387.04812,-387.047175,-387.090904,34.459,-2017.5205011341,-2030.514329997,-2042.368602516,-1876.071187408 -gdb_54093,CC(=O)C1(C)C2CC1O2,2.72212,1.43271,1.29503,2.1728,75.26,-0.2376,-0.0189,0.2187,1075.8422,0.156415,-422.972407,-422.963447,-422.962502,-423.006356,33.472,-1828.005880535,-1839.270294594,-1849.938575103,-1699.7982617271 -gdb_54094,CC(=O)C1(C)C2CN1C2,2.7065,1.47422,1.35566,1.6284,79.1,-0.2369,-0.0152,0.2217,1069.2188,0.169506,-403.08295,-403.073953,-403.073009,-403.116902,33.737,-1885.101669427,-1897.2314183971,-1908.49332242,-1750.158369013 -gdb_54095,CC(=O)C1(O)C2CC1C2,2.85612,1.50902,1.23169,2.9925,75.64,-0.2396,-0.0166,0.223,1075.9983,0.157421,-422.986737,-422.977908,-422.976964,-423.020494,33.388,-1836.9980845051,-1848.3447022431,-1859.013610261,-1708.669983969 -gdb_54096,CC(=O)C1(O)C2CC1N2,2.83161,1.44713,1.28947,1.613,72.06,-0.2299,-0.0259,0.204,1052.4012,0.146388,-439.022542,-439.013926,-439.012981,-439.056244,32.443,-1710.8618729061,-1721.4529698081,-1731.5282543121,-1588.876633342 -gdb_54097,CC(=O)C1(O)C2CC1O2,2.9748,1.51952,1.18719,1.2747,68.62,-0.2473,-0.0299,0.2174,1050.3795,0.133581,-458.904806,-458.896561,-458.895617,-458.938019,31.492,-1649.2524117771,-1659.187761774,-1668.670677782,-1533.697884445 -gdb_54098,CC1(C2CC1C2)C(N)=O,2.72561,1.46357,1.3246,3.3326,78.96,-0.2363,0.0354,0.2716,1071.589,0.170985,-403.130022,-403.121115,-403.120171,-403.163733,34.137,-1914.6397730751,-1926.8259978551,-1938.087901878,-1779.5452429921 -gdb_54099,CC1(C2CC1[NH2+]2)C([O-])=O,2.85114,1.63301,1.18281,6.0361,72.12,-0.2487,0.0173,0.266,1043.2351,0.148501,-439.052058,-439.044311,-439.043367,-439.084479,30.166,-1729.3834285501,-1740.5198307731,-1750.595742786,-1606.594349957 -gdb_54100,CC1(C2CC1O2)C(N)=O,2.84876,1.61377,1.17362,2.6534,72.33,-0.2391,0.0215,0.2606,1052.356,0.147313,-439.045914,-439.037622,-439.036678,-439.079232,32.15,-1725.5280132541,-1736.322423072,-1746.398335085,-1603.301810234 -gdb_54101,CC1(C2CN1C2)C(N)=O,2.78294,1.51475,1.36502,2.1738,75.6,-0.2392,0.0307,0.2699,1032.143,0.159917,-419.158437,-419.149964,-419.14902,-419.191274,32.928,-1783.866269966,-1795.4356533991,-1806.1045614171,-1654.6006709841 -gdb_54102,CC1(C2C[NH+]1C2)C([O-])=O,2.79344,1.58482,1.32852,9.7651,72.74,-0.1945,0.0208,0.2153,1010.8912,0.148034,-439.005711,-438.997673,-438.996729,-439.038349,30.893,-1700.3002689271,-1711.2540660311,-1721.3299780441,-1577.6473597871 -gdb_54103,NC(=O)C1(N)C2CC1N2,2.8361,1.48238,1.28725,3.3571,72.15,-0.227,0.0215,0.2485,1035.1227,0.149265,-435.213862,-435.205407,-435.204463,-435.246987,32.638,-1670.041784947,-1680.733283289,-1690.809195302,-1547.334282524 -gdb_54104,NC(=O)C1(N)C2CC1O2,2.94178,1.55414,1.20724,2.3382,68.7,-0.2422,0.0155,0.2577,1027.4206,0.136625,-455.096782,-455.088773,-455.087829,-455.129248,31.652,-1608.843969722,-1618.926784334,-1628.409700342,-1492.460503001 -gdb_54105,NC(=O)C1(O)C2CC1C2,2.90503,1.56049,1.22541,2.457,72.2,-0.2367,0.018,0.2547,1041.7434,0.148193,-439.061813,-439.05363,-439.052686,-439.094528,32.313,-1735.504778845,-1746.367587144,-1756.443499157,-1612.900187898 -gdb_54106,NC(=O)C1(O)C2CC1N2,2.95491,1.5562,1.2032,3.4481,68.76,-0.2318,0.0104,0.2422,1028.5446,0.136692,-455.09625,-455.088092,-455.087148,-455.129123,31.685,-1608.510134934,-1618.499450705,-1627.982366713,-1492.382064376 -gdb_54107,NC(=O)C1(O)C2CC1O2,3.04766,1.56981,1.17931,1.8249,65.13,-0.2497,0.012,0.2617,1016.1375,0.123913,-474.980218,-474.972416,-474.971472,-475.012993,30.641,-1547.969949141,-1557.294105372,-1566.184025375,-1438.517946834 -gdb_54108,[NH3+]C1(C2CC1C2)C([O-])=O,2.89229,1.57075,1.20528,4.8787,71.72,-0.2487,0.01,0.2587,1042.902,0.149446,-439.059303,-439.051644,-439.0507,-439.091531,30.581,-1733.9297312551,-1745.1213542701,-1755.1972662831,-1611.0195434251 -gdb_54109,NC1(C2CC1[NH2+]2)C([O-])=O,2.91592,1.64847,1.20019,5.1588,68.54,-0.245,0.0115,0.2565,1013.6911,0.137654,-455.103455,-455.09589,-455.094946,-455.135516,29.62,-1613.031337279,-1623.3927658871,-1632.875681895,-1496.393729413 -gdb_54110,[NH3+]C1(C2CC1O2)C([O-])=O,2.92548,1.57538,1.24671,5.9058,64.66,-0.2427,0.0043,0.2469,1000.9313,0.124159,-474.967055,-474.959338,-474.958394,-474.999337,30.059,-1539.7100481741,-1549.0875426701,-1557.9774626731,-1429.9486839301 -gdb_54111,OC1(C2CC1[NH2+]2)C([O-])=O,2.98943,1.6637,1.21585,4.7939,65.2,-0.2712,0.0026,0.2737,988.8804,0.125252,-474.991812,-474.984756,-474.983812,-475.023271,28.202,-1555.2452884871,-1565.0375664321,-1573.927486435,-1444.9674843361 -gdb_54112,CC(=O)C1(C)C2CCC12,2.50303,1.55792,1.17899,2.6001,83.13,-0.2288,-0.0089,0.2198,1143.5541,0.181344,-387.083301,-387.074171,-387.073227,-387.11786,34.982,-2033.9260964301,-2046.861566956,-2058.716466984,-1892.986320012 -gdb_54113,CC(=O)C1(C)C2CCN12,2.3284,1.62101,1.3259,1.0234,78.56,-0.235,-0.0241,0.2109,1081.6605,0.169147,-403.121515,-403.112236,-403.111292,-403.155723,34.492,-1909.3015540121,-1921.254345444,-1932.516249467,-1774.5188959021 -gdb_54114,CC(=O)C1(C)C2COC12,2.24688,1.62341,1.37272,2.5961,74.9,-0.2331,-0.0135,0.2196,1058.315,0.1568,-422.999325,-422.990175,-422.98923,-423.033427,33.671,-1844.8971677971,-1856.0423551461,-1866.710635655,-1716.785557866 -gdb_54115,CC(=O)C1(O)C2CCC12,2.65708,1.5489,1.1669,2.194,76.44,-0.2285,-0.0134,0.215,1106.0333,0.15738,-423.009433,-423.00057,-422.999626,-423.04302,33.963,-1851.2400287691,-1862.565311201,-1873.234219219,-1722.805251703 -gdb_54116,CC(=O)C1(O)C2COC12,2.72073,1.56773,1.17979,2.8674,69.65,-0.2271,-0.0169,0.2102,1062.745,0.13315,-458.92125,-458.912606,-458.911661,-458.954613,32.442,-1659.5711697731,-1669.256143679,-1678.738432178,-1544.110768791 -gdb_54117,CC1(C2CCC12)C(N)=O,3.24817,1.27745,1.07455,3.1687,79.73,-0.2403,0.0347,0.275,1180.068,0.171093,-403.158749,-403.149707,-403.148763,-403.19243,34.643,-1932.6662241181,-1944.7677351831,-1956.029639206,-1797.5528687651 -gdb_54118,CC1(C2CCN12)C(N)=O,3.23902,1.31205,1.12032,3.1962,75.87,-0.2335,0.028,0.2615,1136.1158,0.159836,-419.201207,-419.192582,-419.191638,-419.23425,33.348,-1810.7048298961,-1822.1788319611,-1832.8477399791,-1681.568497768 -gdb_54119,CC1(C2C[NH2+]C12)C([O-])=O,3.25664,1.30567,1.09611,13.871,75.63,-0.1777,-0.0174,0.1603,1123.164,0.147395,-439.017693,-439.009064,-439.00812,-439.051521,32.036,-1707.8190817651,-1718.4020210501,-1728.477933063,-1585.912908335 -gdb_54120,CC1(C2COC12)C(N)=O,3.36274,1.29804,1.08402,3.2649,72.56,-0.2371,0.0254,0.2625,1129.7434,0.147011,-439.074959,-439.066252,-439.065307,-439.108188,33.054,-1743.7540121591,-1754.2880057421,-1764.3632902461,-1621.471960838 -gdb_54121,NC(=O)C1(O)C2CCC12,2.66137,1.59549,1.18794,2.5807,72.55,-0.2305,0.0269,0.2573,1064.9204,0.14785,-439.083562,-439.075196,-439.074252,-439.116233,32.993,-1749.152472086,-1759.900446238,-1769.976358251,-1626.520270743 -gdb_54122,NC(=O)C1(O)C2COC12,2.75725,1.60603,1.18844,3.62,65.63,-0.2268,0.0211,0.2479,1025.9622,0.123604,-474.993669,-474.98555,-474.984606,-475.026241,31.407,-1556.4105727001,-1565.535808578,-1574.425728581,-1446.831186066 -gdb_54123,[NH3+]C1(C2CCC12)C([O-])=O,3.33475,1.29288,1.09424,5.3861,71.68,-0.2448,0.0229,0.2677,1128.009,0.148796,-439.091395,-439.083288,-439.082344,-439.124049,31.521,-1754.0677500831,-1764.9782490661,-1775.054161079,-1631.4248810871 -gdb_54124,NC1(C2C[NH2+]C12)C([O-])=O,3.41664,1.33114,1.12347,12.5643,70.35,-0.1819,0.0005,0.1824,1082.1291,0.137736,-455.080937,-455.073102,-455.072158,-455.113323,30.177,-1598.9010896171,-1609.0930907951,-1618.576006803,-1482.467422176 -gdb_54125,[NH3+]C1(C2COC12)C([O-])=O,3.46507,1.31341,1.10633,4.4497,64.74,-0.2531,0.0121,0.2651,1076.9269,0.124965,-475.006861,-474.99911,-474.998166,-475.039159,29.756,-1564.6886714281,-1574.044830618,-1582.9347506211,-1454.937347328 -gdb_54126,OC1(C2C[NH2+]C12)C([O-])=O,3.52512,1.33193,1.13434,12.6133,66.17,-0.1937,-0.011,0.1826,1061.8856,0.124957,-474.966701,-474.959108,-474.958164,-474.999015,28.813,-1539.4879099881,-1548.9432156001,-1557.833135603,-1429.746626032 -gdb_54127,CC(=O)C1(C)CC(=N)O1,2.78069,1.29742,1.08253,0.8682,73.63,-0.2515,-0.0297,0.2218,1165.895,0.144735,-439.113373,-439.104005,-439.103061,-439.148198,34.154,-1767.8591428851,-1777.9783530191,-1788.054265032,-1646.5785959281 -gdb_54128,CC(=O)C1(CC(=O)C1)C,3.0055,1.1232,1.01416,3.7824,76.45,-0.2448,-0.0224,0.2224,1245.4096,0.155629,-423.060779,-423.051219,-423.050275,-423.095747,35.175,-1883.4601058831,-1894.3480145421,-1905.01692256,-1755.891918746 -gdb_54129,CC(=O)C1(C)CC(=O)N1,2.85651,1.24537,1.0272,1.5897,72.97,-0.2464,-0.0273,0.2192,1189.2164,0.144838,-439.133271,-439.12378,-439.122836,-439.168,34.646,-1780.3453169671,-1790.3873434941,-1800.463255507,-1659.0045291461 -gdb_54130,CC(=O)C1(C)CC(=O)O1,2.80424,1.29638,1.0796,1.4154,68.6,-0.261,-0.0348,0.2262,1145.4807,0.132658,-459.017765,-459.008548,-459.007604,-459.052582,33.159,-1720.1352009081,-1729.4606121571,-1738.943528165,-1605.587198012 -gdb_54131,CC(=O)C1(CC(=O)C1)O,3.28894,1.13117,0.99221,3.5001,69.76,-0.2497,-0.0302,0.2195,1211.2748,0.131617,-458.986984,-458.977588,-458.976644,-459.022043,34.188,-1700.8198463791,-1710.0329335171,-1719.5158495251,-1586.423700661 -gdb_54132,CC1(CC(=[NH2+])N1)C([O-])=O,2.86478,1.23613,1.09392,6.3777,70.28,-0.2379,0.009,0.247,1156.1682,0.135141,-455.182135,-455.173073,-455.172128,-455.215987,33.647,-1662.4037453991,-1671.8257930341,-1681.308081533,-1546.890006152 -gdb_54133,CC1(CC(=N)O1)C(N)=O,2.8702,1.27323,1.11538,2.136,70.08,-0.251,0.015,0.266,1136.2875,0.134906,-455.188687,-455.17968,-455.178736,-455.222713,33.497,-1666.5151843671,-1675.971744997,-1685.4546610051,-1551.1106316861 -gdb_54134,CC1(CC(=O)C1)C(=O)N,3.21909,1.15347,0.99075,5.1129,72.96,-0.2423,-0.0159,0.2265,1210.8219,0.145617,-439.133169,-439.12382,-439.122876,-439.167786,34.702,-1780.2813110491,-1790.4124438541,-1800.4883558671,-1658.87024222 -gdb_54135,CC1(CC(=O)N1)C(N)=O,3.01473,1.21855,1.04469,2.1117,69.26,-0.2465,0.0137,0.2603,1161.6822,0.134966,-455.207599,-455.198478,-455.197533,-455.241693,33.911,-1678.3826345751,-1687.767659179,-1697.2499476781,-1563.0207525061 -gdb_54136,CC1(CC(=O)O1)C(N)=O,2.87796,1.2796,1.11543,1.3274,65,-0.2598,-0.0014,0.2584,1113.4932,0.122933,-475.093289,-475.08448,-475.083535,-475.127164,32.432,-1618.9230192801,-1627.615273948,-1636.504566442,-1510.1612768731 -gdb_54137,C1C(=O)CC1(C(=O)N)O,3.3712,1.15524,1.00045,3.9514,66.04,-0.2494,-0.0276,0.2218,1169.0568,0.121385,-475.062212,-475.052957,-475.052013,-475.096962,33.81,-1599.421922087,-1607.834307741,-1616.724227744,-1491.209250055 -gdb_54138,CC(=O)C1(C)CC1(C)C,2.24591,1.32913,1.158,2.5561,86.43,-0.236,-0.0106,0.2253,1249.0201,0.201692,-388.309881,-388.298828,-388.297883,-388.345748,40.628,-2175.7644657361,-2189.270341943,-2202.310606472,-2022.274509318 -gdb_54139,CC(=O)C1(C)CC1(C)O,2.31571,1.3963,1.1183,1.7641,79.98,-0.2394,-0.0129,0.2265,1204.0029,0.178287,-424.242213,-424.231666,-424.230722,-424.277136,39.317,-1996.9689538751,-2009.0146166391,-2020.869516667,-1856.001567061 -gdb_54140,CC(=O)C1(C)NC1(C)C,2.29772,1.33593,1.16109,2.5251,83.03,-0.2296,-0.0109,0.2187,1228.6538,0.190282,-404.357797,-404.346904,-404.34596,-404.39333,39.856,-2057.2280156361,-2069.94511303,-2082.393009063,-1909.905845179 -gdb_54141,CC(=O)C1(C)OC1(C)C,2.3339,1.34904,1.15863,1.5014,79.22,-0.2388,-0.0186,0.2201,1211.5968,0.177059,-424.244834,-424.233809,-424.232865,-424.280789,39.445,-1998.6136549641,-2010.3593684261,-2022.214268454,-1858.2938574381 -gdb_54142,CC(=O)C1(O)CC1(C)C,2.34779,1.39774,1.11246,2.1217,80.51,-0.2346,-0.0143,0.2203,1211.5681,0.178294,-424.243104,-424.232589,-424.231645,-424.277926,39.279,-1997.5280643941,-2009.5938074461,-2021.448707474,-1856.497299171 -gdb_54143,CC(=O)C1(O)CC1(C)O,2.43128,1.40621,1.11151,2.7033,73.81,-0.238,-0.0135,0.2245,1164.2788,0.155087,-460.171962,-460.162062,-460.161118,-460.20613,37.478,-1816.5525862671,-1827.226514357,-1837.895422375,-1688.226368258 -gdb_54144,CC1(C)CC1(C)C(N)=O,2.28682,1.34714,1.19144,3.176,82.75,-0.2377,0.0309,0.2686,1206.9717,0.191901,-404.38351,-404.372854,-404.37191,-404.418652,39.916,-2073.3631545531,-2086.2289715801,-2098.676867613,-1925.7956280771 -gdb_54145,CC1(C)CC1([NH3+])C([O-])=O,2.40117,1.42261,1.10102,5.3526,75.58,-0.2449,0.0197,0.2646,1177.5994,0.169855,-440.317444,-440.30784,-440.306896,-440.351313,36.738,-1895.5729121101,-1907.3211356081,-1918.583039631,-1760.3215047771 -gdb_54146,CC1(C)CC1(O)C(N)=O,2.39354,1.42385,1.11914,2.7056,76.57,-0.2368,0.0269,0.2637,1175.3548,0.168624,-440.317125,-440.307033,-440.306089,-440.351287,38.446,-1895.3727367391,-1906.814735845,-1918.076639868,-1760.3051895431 -gdb_54147,CC1(C)NC1(C)C(N)=O,2.34786,1.34689,1.19074,2.2598,79.08,-0.236,0.0216,0.2576,1188.7766,0.180417,-420.428426,-420.417881,-420.416937,-420.463554,39.111,-1952.9441774531,-1964.9904677261,-1976.845367754,-1811.745239818 -gdb_54148,CC1(C)OC1(C)C(N)=O,2.38893,1.38898,1.15907,2.1952,75.62,-0.2401,0.025,0.2651,1174.6761,0.167447,-440.321554,-440.311017,-440.310073,-440.356536,38.659,-1898.1519741001,-1909.314731701,-1920.576635724,-1763.5989842841 -gdb_54149,CC1([NH3+])CC1(C)C([O-])=O,2.42091,1.45772,1.07967,6.3389,75.89,-0.2445,0.0282,0.2727,1175.3182,0.169865,-440.318925,-440.309366,-440.308421,-440.352855,36.33,-1896.5022529391,-1908.2787143421,-1919.5399908561,-1761.2891236551 -gdb_54150,CC1([NH3+])CC1(N)C([O-])=O,2.46214,1.46875,1.0908,5.3065,72.54,-0.2442,0.0248,0.269,1147.5406,0.159219,-456.367966,-456.358578,-456.357634,-456.401676,35.769,-1778.6717504641,-1789.6663356531,-1800.3352436711,-1649.6979431671 -gdb_54151,CC1([NH3+])CC1(O)C([O-])=O,2.48926,1.49121,1.11176,5.3065,69.37,-0.2457,0.0138,0.2595,1118.9323,0.146436,-476.250646,-476.241694,-476.24075,-476.283743,34.624,-1717.3233330791,-1727.7029594481,-1737.7788714611,-1594.7024268981 -gdb_54152,CC1(O)CC1(C)C(N)=O,2.40099,1.44061,1.08151,3.303,76.24,-0.2353,0.0303,0.2656,1180.615,0.169057,-440.313806,-440.303931,-440.302987,-440.347884,37.947,-1893.2900343681,-1904.8682029271,-1916.13010695,-1758.1697764161 -gdb_54153,CC1(O)CC1([NH3+])C([O-])=O,2.47258,1.48087,1.12239,5.2741,68.61,-0.2378,0.0076,0.2454,1117.3679,0.146479,-476.249812,-476.24079,-476.239846,-476.28304,34.845,-1716.7999905731,-1727.1356913121,-1737.211603325,-1594.2612880711 -gdb_54154,CC1(O)CC1(O)C(N)=O,2.46158,1.48752,1.1355,4.0392,69.83,-0.2287,0.0156,0.2443,1116.3285,0.14544,-476.248452,-476.239045,-476.238101,-476.281888,36.39,-1715.9465783331,-1726.040688107,-1736.11660012,-1593.538397703 -gdb_54155,CC(=O)C1(C)CC1C#C,2.14311,1.43573,1.09385,2.6314,83.35,-0.2403,-0.0156,0.2247,1194.6815,0.155661,-385.870318,-385.860425,-385.859481,-385.904882,36.799,-1900.619966997,-1911.299542668,-1921.968450686,-1773.054289896 -gdb_54156,CC(=O)C1(C)CC1C#N,2.16144,1.45611,1.09921,4.0819,77.62,-0.2569,-0.031,0.2259,1164.8937,0.145458,-401.976994,-401.967491,-401.966547,-402.011356,34.64,-1818.9559457371,-1828.991069665,-1839.066981678,-1697.640885785 -gdb_54157,CC(=O)C1(C)NC1C#C,2.15089,1.44947,1.11591,2.4509,79.57,-0.2386,-0.0194,0.2191,1169.8793,0.144003,-401.911536,-401.901706,-401.900762,-401.94623,35.992,-1777.8804616151,-1787.7103901,-1797.786302113,-1656.773734651 -gdb_54158,CC(=O)C1(C)NC1C#N,2.18376,1.46293,1.11269,4.4476,74.05,-0.2555,-0.0357,0.2198,1143.599,0.133557,-418.016545,-418.007006,-418.006061,-418.051368,33.983,-1695.170382852,-1704.2937362031,-1713.776024702,-1580.5219785161 -gdb_54159,CC(=O)C1(C)OC1C#C,2.17697,1.46606,1.12813,1.5222,75.59,-0.2487,-0.0294,0.2193,1147.4827,0.130926,-421.794113,-421.784273,-421.783328,-421.828895,35.419,-1716.467410803,-1725.402511454,-1734.884799953,-1602.1534687641 -gdb_54160,CC(=O)C1(C)OC1C#N,2.19771,1.48429,1.13023,2.9802,70.22,-0.265,-0.047,0.218,1120.0074,0.120445,-437.896937,-437.887384,-437.886439,-437.931765,33.438,-1632.3862248751,-1640.612240356,-1649.50153285,-1524.478522217 -gdb_54161,CC(=O)C1(O)CC1C#C,2.22497,1.46288,1.12138,2.5205,76.14,-0.2369,-0.0204,0.2165,1145.0035,0.131495,-421.79545,-421.785729,-421.784785,-421.83002,35.742,-1717.3063903361,-1726.3161645581,-1735.799080566,-1602.859416389 -gdb_54162,CC(=O)C1(O)CC1C#N,2.25804,1.46908,1.12438,6.0351,70.68,-0.2571,-0.0368,0.2203,1119.1535,0.121191,-437.901664,-437.892293,-437.891348,-437.936105,33.65,-1635.3524599181,-1643.692682037,-1652.581974531,-1527.201911277 -gdb_54163,CC1(CC1C#C)C(N)=O,3.13062,1.10234,0.97199,3.4914,80.31,-0.2442,0.0144,0.2586,1256.8247,0.14529,-401.946736,-401.93685,-401.935906,-401.981547,36.428,-1799.9687784151,-1809.7635663961,-1819.839478409,-1678.9354700041 -gdb_54164,CC1(CC1C#N)C(N)=O,3.1481,1.11039,0.97664,4.7704,74.45,-0.2657,-0.003,0.2626,1225.7226,0.135255,-418.054341,-418.044972,-418.044028,-418.088581,34.168,-1718.8877130161,-1728.117742897,-1737.6006589051,-1603.873470933 -gdb_54165,CC1(NC1C#C)C(N)=O,3.20546,1.10429,0.97444,3.7391,76.87,-0.2479,0.0019,0.2498,1238.1024,0.134121,-417.988535,-417.978898,-417.977954,-418.022863,35.434,-1677.5938557621,-1686.6557132311,-1696.138629239,-1562.634834471 -gdb_54166,CC1(NC1C#N)C(N)=O,3.22234,1.11123,0.97761,5.2068,71.06,-0.2763,-0.0167,0.2596,1208.4093,0.123901,-434.094506,-434.085312,-434.084367,-434.128518,33.275,-1595.4874406571,-1603.93810436,-1612.827396854,-1486.707500489 -gdb_54167,CC1(OC1C#C)C(N)=O,3.30222,1.09551,0.97821,2.0279,72.75,-0.2486,-0.0058,0.2429,1223.2986,0.121267,-437.869712,-437.860299,-437.859354,-437.903832,34.583,-1615.3022923501,-1623.6161590911,-1632.505451585,-1506.9503133201 -gdb_54168,CC1(OC1C#N)C(N)=O,3.31459,1.10135,0.98137,3.8113,67.15,-0.2671,-0.0274,0.2397,1194.4627,0.11084,-453.972454,-453.963388,-453.962444,-454.006418,32.577,-1531.1696506841,-1538.812082795,-1547.109006793,-1429.097154217 -gdb_54169,NC(=O)C1(N)CC1C#N,2.40272,1.45104,1.09409,7.2294,71.12,-0.2458,0.0052,0.251,1115.5278,0.124449,-434.095901,-434.086826,-434.085881,-434.129751,33.556,-1596.362815712,-1604.888152986,-1613.77744548,-1487.481219086 -gdb_54170,NC(=O)C1(O)CC1C#C,2.27953,1.473,1.1287,3.0853,72.31,-0.2378,0.0169,0.2547,1112.6477,0.121861,-437.868794,-437.859548,-437.858603,-437.902558,34.897,-1614.726239088,-1623.1448998321,-1632.034192326,-1506.150866854 -gdb_54171,NC(=O)C1(O)CC1C#N,2.30625,1.48331,1.13539,6.4317,66.99,-0.2581,0.0001,0.2582,1084.92,0.111629,-453.975483,-453.966616,-453.965672,-454.009068,32.749,-1533.070375445,-1540.837681847,-1549.134605845,-1430.760053067 -gdb_54172,[NH3+]C1(CC1C#C)C([O-])=O,3.17906,1.13451,0.99971,4.9563,72.27,-0.253,-0.0026,0.2504,1193.5034,0.123264,-437.876543,-437.867734,-437.86679,-437.910091,33.085,-1619.5888063291,-1628.2816885061,-1637.171608509,-1510.8778921511 -gdb_54173,CC(=O)C1(C)CC1C=O,2.19233,1.25876,1.05769,4.201,77.91,-0.2414,-0.0359,0.2055,1246.4087,0.155869,-423.051359,-423.041539,-423.040594,-423.086445,35.524,-1877.5489711031,-1888.2737274221,-1898.942007931,-1750.0548300281 -gdb_54174,CC(=O)C1(C)CN1C=O,3.14824,1.09388,0.93864,1.0002,74.65,-0.2501,-0.0347,0.2154,1270.8898,0.144216,-439.103136,-439.093322,-439.092378,-439.138387,34.563,-1761.4353332521,-1771.2746743721,-1781.350586385,-1640.4221051291 -gdb_54175,CC(=O)C1(C)NC1C=O,2.13357,1.25717,1.08617,3.8119,74.4,-0.2515,-0.0399,0.2116,1222.7396,0.14381,-439.08939,-439.079433,-439.078489,-439.124898,35.018,-1752.809594538,-1762.559201871,-1772.635113884,-1631.957636228 -gdb_54176,CC(=O)C1(C)OC1C=O,2.17005,1.27034,1.09273,2.6043,70.66,-0.2604,-0.0521,0.2083,1201.1425,0.130706,-458.970426,-458.960483,-458.959538,-459.005941,34.462,-1690.4295523571,-1699.2993920721,-1708.7816805711,-1576.3195507431 -gdb_54177,CC(=O)C1(O)CC1C=O,2.32264,1.24917,1.04614,4.6642,71.13,-0.2431,-0.0402,0.2029,1209.3365,0.131706,-458.975416,-458.965742,-458.964798,-459.010397,34.58,-1693.5608222671,-1702.599461903,-1712.082377911,-1579.1157308471 -gdb_54178,CC1(CC1C=O)C(N)=O,2.79076,1.05534,0.95873,4.799,74.89,-0.2501,-0.0292,0.2208,1288.6937,0.145697,-439.123561,-439.113952,-439.113008,-439.158249,35.05,-1774.2522045771,-1784.220185042,-1794.296097055,-1652.8856888871 -gdb_54179,CC1(CN1C=[NH2+])C([O-])=O,2.70971,1.64481,1.19215,2.474,68.08,-0.259,0.0038,0.2628,1045.5031,0.136531,-455.166131,-455.157874,-455.156929,-455.19867,31.418,-1652.3610913631,-1662.2882837431,-1671.770572242,-1536.023432799 -gdb_54180,CC1(CN1C=O)C(N)=O,3.33968,1.09264,0.94951,1.5342,70.86,-0.2501,-0.0168,0.2333,1235.5799,0.13432,-455.177571,-455.168163,-455.167219,-455.211984,33.898,-1659.5397943231,-1668.744723844,-1678.227639852,-1544.378087625 -gdb_54181,CC1(NC1C=O)C(N)=O,2.82135,1.06287,0.98055,4.3628,71.2,-0.2512,-0.0396,0.2116,1259.2536,0.134246,-455.167385,-455.15788,-455.156936,-455.201956,34.243,-1653.1479876491,-1662.292048797,-1671.774964805,-1538.085427373 -gdb_54182,CC1(OC1C=O)C(N)=O,3.37466,1.1107,0.9834,2.8122,67.2,-0.2567,-0.0567,0.2001,1200.5552,0.121375,-475.045943,-475.036629,-475.035685,-475.08018,33.334,-1589.2129781661,-1597.5883407891,-1606.4782607921,-1480.678394017 -gdb_54183,NC(=O)C1(O)CC1C=O,2.36721,1.27088,1.05496,5.1084,67.33,-0.2399,-0.0225,0.2174,1171.1783,0.12212,-475.050225,-475.041037,-475.040093,-475.084363,33.689,-1591.8999717041,-1600.354400461,-1609.244320464,-1483.303264164 -gdb_54184,CC(=O)C1(C)CC2CC12,2.46441,1.43563,1.28307,2.6124,81.8,-0.2316,-0.0076,0.2241,1129.3725,0.180761,-387.0843,-387.074977,-387.074033,-387.118388,35.318,-2034.552977921,-2047.36733921,-2059.222239238,-1893.317644764 -gdb_54185,CC(=O)C1(C)CC2CN12,2.41511,1.51279,1.39357,1.3377,78.42,-0.2377,-0.0182,0.2195,1071.3037,0.169071,-403.126408,-403.117245,-403.116301,-403.160348,34.524,-1912.3719555491,-1924.3975380251,-1935.659442048,-1777.421125027 -gdb_54186,CC(=O)C1(C)CC2NC12,2.43272,1.53861,1.25381,3.34,78.85,-0.2265,-0.0048,0.2217,1098.5614,0.169655,-403.123458,-403.114487,-403.113543,-403.157293,34.404,-1910.5208039991,-1922.666868203,-1933.928772226,-1775.504085032 -gdb_54187,CC(=O)C1(C)CC2OC12,2.48701,1.56371,1.23094,2.8933,74.92,-0.2374,-0.0131,0.2243,1080.7263,0.156892,-423.007388,-422.998515,-422.997571,-423.040994,33.682,-1849.9567728641,-1861.275780206,-1871.944688224,-1721.533918469 -gdb_54188,CC(=O)C1(C)CN2CC12,2.57992,1.45637,1.23842,2.2954,78.28,-0.2309,-0.0161,0.2148,1113.8621,0.169096,-403.121009,-403.111762,-403.110818,-403.155329,34.399,-1908.9840344581,-1920.956906178,-1932.218810201,-1774.271657356 -gdb_54189,CC(=O)C1(C)OC2CC12,2.46999,1.48028,1.36951,1.9027,74.68,-0.2341,-0.0156,0.2184,1068.3254,0.156064,-423.005783,-422.996608,-422.995664,-423.04006,34.142,-1848.9496209191,-1860.0791205431,-1870.748028561,-1720.947825063 -gdb_54190,CC(=O)C1(O)CC2CC12,2.63969,1.49439,1.24615,2.9317,75.17,-0.2331,-0.0138,0.2193,1086.0804,0.157184,-423.013346,-423.004428,-423.003484,-423.046934,34.097,-1853.6954714861,-1864.9862409231,-1875.655148941,-1725.261321929 -gdb_54191,CC(=O)C1(O)CC2NC12,2.61845,1.55059,1.21196,2.8552,72.41,-0.2389,-0.0233,0.2156,1063.1919,0.146193,-439.055911,-439.04742,-439.046476,-439.088951,32.723,-1731.8012207271,-1742.470756254,-1752.546668267,-1609.400570205 -gdb_54192,CC(=O)C1(O)CC2OC12,2.63654,1.57451,1.22081,1.8133,68.38,-0.2555,-0.031,0.2245,1039.3124,0.13335,-458.939729,-458.931288,-458.930344,-458.972824,32.014,-1671.1669085841,-1680.979266817,-1690.462182825,-1555.53833519 -gdb_54193,CC(=O)C1(O)CN2CC12,2.74459,1.48653,1.22546,2.0167,71.35,-0.2355,-0.0239,0.2116,1071.2568,0.14554,-439.049085,-439.040296,-439.039352,-439.082698,33.153,-1727.5178442931,-1738.000382138,-1748.076294151,-1605.476756428 -gdb_54194,CC1(CC2CC12)C(N)=O,2.86293,1.30057,1.2466,3.1839,78.23,-0.241,0.0317,0.2727,1126.4114,0.170326,-403.15626,-403.147031,-403.146086,-403.190317,35.118,-1931.1043542171,-1943.0885210991,-1954.349797613,-1796.2269422481 -gdb_54195,CC1(CC2CN12)C(N)=O,2.86715,1.39321,1.28438,2.9693,75.08,-0.2341,0.0367,0.2708,1074.7718,0.159257,-419.201982,-419.193219,-419.192275,-419.235484,33.712,-1811.191149371,-1822.5785551941,-1833.247463212,-1682.342843874 -gdb_54196,CC1(CC2NC12)C(N)=O,2.91076,1.30659,1.25202,2.4452,74.91,-0.2298,0.0306,0.2604,1101.7346,0.158923,-419.196283,-419.187193,-419.186249,-419.230234,34.346,-1807.61497558,-1818.79718596,-1829.466093978,-1679.0484216241 -gdb_54197,CC1(CC2OC12)C(N)=O,2.93786,1.30479,1.25638,3.6713,70.88,-0.2485,0.0241,0.2725,1082.4278,0.146052,-439.079629,-439.070622,-439.069678,-439.113645,33.627,-1746.6844791891,-1757.0302200721,-1767.1061320851,-1624.8962774511 -gdb_54198,CC1([NH2+]C2CC12)C([O-])=O,2.85587,1.41854,1.25959,4.9762,70.97,-0.2439,0.0208,0.2647,1061.3475,0.148088,-439.084837,-439.076757,-439.075813,-439.11739,31.302,-1749.9525460611,-1760.8799877871,-1770.9558998,-1627.2462986561 -gdb_54199,CC1(OC2CC12)C(N)=O,2.87496,1.41646,1.28491,2.4933,71.28,-0.2329,0.031,0.2639,1058.9994,0.146602,-439.082507,-439.073856,-439.072912,-439.115602,33.265,-1748.4904500911,-1759.059584178,-1769.135496191,-1626.1243125641 -gdb_54200,NC(=O)C1(N)CN2CC12,2.70196,1.53492,1.24528,3.3099,71.36,-0.2267,0.0228,0.2495,1047.7445,0.148879,-435.243989,-435.235548,-435.234603,-435.276824,32.906,-1688.94674859,-1699.647032058,-1709.722316562,-1566.057268557 -gdb_54201,NC(=O)C1(O)CC2CC12,2.70717,1.53341,1.24017,3.2216,71.64,-0.2334,0.0281,0.2614,1052.5736,0.147405,-439.088084,-439.079552,-439.078608,-439.121002,33.385,-1751.990067784,-1762.633875442,-1772.709787455,-1629.512861164 -gdb_54202,NC(=O)C1(O)CC2NC12,2.69868,1.50302,1.27207,4.6586,68.58,-0.2228,0.0249,0.2477,1034.9681,0.135697,-455.119851,-455.111444,-455.1105,-455.152795,32.637,-1623.319974843,-1633.153040873,-1642.635956881,-1507.236457424 -gdb_54203,NC(=O)C1(O)CC2OC12,2.72981,1.53186,1.27287,4.544,64.61,-0.2375,0.0181,0.2556,1012.0895,0.122781,-475.003687,-474.995298,-474.994354,-475.036705,32.015,-1562.6969578621,-1571.65276631,-1580.542686313,-1453.397440242 -gdb_54204,NC(=O)C1(O)CN2CC12,2.80739,1.52879,1.22417,2.9756,67.8,-0.2358,0.0188,0.2546,1035.745,0.135778,-455.124221,-455.115814,-455.11487,-455.157129,32.457,-1626.062189173,-1635.895255203,-1645.378171211,-1509.95608143 -gdb_54205,[NH3+]C1(CC2CC12)C([O-])=O,2.92433,1.42429,1.19419,4.8279,70.95,-0.2487,0.0192,0.268,1073.9405,0.148789,-439.088634,-439.080584,-439.07964,-439.121275,31.501,-1752.3351977341,-1763.2814647301,-1773.357376743,-1629.6841711211 -gdb_54206,[NH3+]C1(CC2NC12)C([O-])=O,2.99693,1.42337,1.19713,3.9447,67.58,-0.2521,0.0147,0.2668,1050.6943,0.137493,-455.129587,-455.121733,-455.120789,-455.162037,30.577,-1629.4294024671,-1639.6094809741,-1649.0923969821,-1513.0358956021 -gdb_54207,[NH3+]C1(CC2OC12)C([O-])=O,3.01642,1.42821,1.1997,3.2149,63.68,-0.261,0.0062,0.2671,1031.2308,0.124559,-475.011521,-475.003711,-475.002767,-475.044005,29.964,-1567.6128633681,-1576.9319995271,-1585.8219195301,-1457.9782559421 -gdb_54208,[NH3+]C1(CN2CC12)C([O-])=O,3.09323,1.40873,1.1812,5.5125,67.52,-0.2463,0.0087,0.255,1057.8817,0.136879,-455.121937,-455.113932,-455.112988,-455.154652,30.759,-1624.6289586171,-1634.7142832651,-1644.197199273,-1508.4017416371 -gdb_54209,CC(=O)C1(C)CC=CC1,2.70577,1.28556,1.17595,2.489,82.8,-0.2377,-0.0089,0.2288,1180.627,0.181128,-387.128244,-387.118771,-387.117827,-387.162885,35.416,-2062.128233417,-2074.848468356,-2086.703368384,-1921.239912737 -gdb_54210,CC(=O)C1(C)CN=CO1,2.56395,1.4231,1.30518,2.2683,71.46,-0.2444,-0.0247,0.2197,1072.4801,0.146003,-439.125239,-439.116151,-439.115206,-439.160294,32.736,-1775.3051646791,-1785.6000773331,-1795.675361837,-1654.1689447921 -gdb_54211,CC(=O)C1(O)CC=CC1,2.98346,1.28908,1.17237,2.4877,76.38,-0.2401,-0.0143,0.2258,1139.0473,0.157426,-423.058432,-423.049334,-423.04839,-423.093128,34.212,-1881.98734226,-1893.1651600771,-1903.834068095,-1754.248472675 -gdb_54212,CC1(CC=CC1)C(N)=O,2.75106,1.30294,1.19639,3.2738,79.16,-0.2377,0.027,0.2646,1143.7794,0.170705,-403.200958,-403.191531,-403.190587,-403.235823,35.16,-1959.1527514991,-1971.0126715991,-1982.274575622,-1824.7823668021 -gdb_54213,CC1(C[NH+]=CN1)C([O-])=O,2.54249,1.45136,1.37954,5.3475,68.94,-0.2352,0.0036,0.2388,1026.4729,0.137039,-455.200248,-455.191899,-455.190954,-455.233373,31.108,-1673.769815916,-1683.639277468,-1693.121565967,-1557.799877626 -gdb_54214,CC1(CN=CO1)C(N)=O,2.62977,1.43851,1.33616,3.1438,67.9,-0.2451,0.0144,0.2595,1035.7291,0.136181,-455.200199,-455.191487,-455.190543,-455.23401,32.128,-1673.7390679751,-1683.38074376,-1692.863659768,-1558.199600859 -gdb_54215,NC(=O)C1(O)CC=CC1,3.01266,1.31835,1.19186,2.9394,72.75,-0.239,0.0162,0.2552,1098.3215,0.147427,-439.134202,-439.125352,-439.124407,-439.168263,33.698,-1780.929527846,-1791.3737876421,-1801.449072146,-1659.169564013 -gdb_54216,[NH3+]C1(CC=CC1)C([O-])=O,2.92488,1.32351,1.19429,4.8592,71.93,-0.2484,0.0097,0.2581,1094.976,0.149083,-439.132217,-439.12402,-439.123076,-439.16516,31.632,-1779.6839224811,-1790.5379456541,-1800.6138576671,-1657.2224035861 -gdb_54217,CC(=O)C1(C)CCC1=O,2.11236,1.5011,1.32178,1.9201,76.71,-0.2411,-0.0433,0.1978,1106.8227,0.155989,-423.063603,-423.053844,-423.0529,-423.099005,35.096,-1885.2321912991,-1895.9952256671,-1906.664133685,-1757.936343068 -gdb_54218,CC(=O)C1(C)CNC1=O,2.18185,1.49716,1.31911,2.5156,73.01,-0.2445,-0.023,0.2215,1083.8364,0.145641,-439.133113,-439.123559,-439.122615,-439.167681,34.251,-1780.2461705451,-1790.248664005,-1800.324576018,-1658.8043537751 -gdb_54219,CC(=O)C1(C)COC1=N,2.22008,1.4799,1.30766,2.031,73.19,-0.2536,-0.0277,0.2259,1088.7855,0.145604,-439.108166,-439.098824,-439.09788,-439.142502,33.745,-1764.5917035221,-1774.7272288901,-1784.803140903,-1643.004304664 -gdb_54220,CC(=O)C1(C)COC1=O,2.23519,1.47947,1.31133,3.2284,68.42,-0.2604,-0.0384,0.2219,1070.6825,0.133617,-459.012017,-459.00281,-459.001866,-459.046321,32.701,-1716.5282791761,-1725.8599655151,-1735.3428815231,-1601.658364163 -gdb_54221,CC(=O)C1(C)NCC1=O,2.19794,1.41969,1.33697,4.0354,73.26,-0.2349,-0.0424,0.1924,1097.9037,0.144342,-439.099849,-439.090162,-439.089218,-439.135065,34.552,-1759.3727111691,-1769.2917459321,-1779.367657945,-1638.337520231 -gdb_54222,CC(=O)C1(C)OCC1=O,2.19024,1.47009,1.33931,2.9798,69.85,-0.2465,-0.0523,0.1942,1074.1464,0.131563,-458.981121,-458.97156,-458.970616,-459.01608,33.696,-1697.1407611121,-1706.2503092651,-1715.7332252731,-1582.6818644941 -gdb_54223,CC(=O)C1(O)CCC1=O,2.27923,1.53021,1.28492,1.0283,69.97,-0.2481,-0.0459,0.2022,1065.8832,0.132479,-458.988784,-458.979505,-458.978561,-459.023033,33.765,-1701.9493625791,-1711.23586827,-1720.718784278,-1587.044934571 -gdb_54224,CC(=O)C1(O)CNC1=N,2.26569,1.51873,1.32337,2.8739,70.66,-0.2391,-0.0226,0.2165,1058.8117,0.133875,-455.150692,-455.141291,-455.140347,-455.185014,34.119,-1642.6729799121,-1651.882301996,-1661.365218004,-1527.4541698951 -gdb_54225,CC(=O)C1(O)CNC1=O,2.28096,1.48681,1.33399,2.1284,66.14,-0.2455,-0.0321,0.2135,1045.272,0.121574,-475.055416,-475.045954,-475.04501,-475.090183,33.255,-1595.1573709231,-1603.439862214,-1612.329782217,-1486.9553665441 -gdb_54226,CC(=O)C1(O)COC1=N,2.30696,1.48871,1.33235,1.8615,66.31,-0.2524,-0.0367,0.2157,1044.8867,0.121551,-475.030902,-475.021672,-475.020728,-475.065329,32.761,-1579.7746152971,-1588.2026886761,-1597.0926086791,-1471.3592578581 -gdb_54227,CC(=O)C1(O)COC1=O,2.32077,1.46984,1.34592,3.1404,61.84,-0.2651,-0.0499,0.2152,1029.1942,0.109426,-494.932603,-494.923499,-494.922555,-494.967106,31.758,-1530.3620466011,-1537.98063337,-1546.277557368,-1428.731943979 -gdb_54228,CC1(CCC1=O)C(N)=O,2.24742,1.52207,1.26946,1.6507,72.79,-0.2416,-0.0362,0.2054,1082.6027,0.146286,-439.137462,-439.128199,-439.127255,-439.171763,34.163,-1782.9752071861,-1793.160305765,-1803.236217778,-1661.365845513 -gdb_54229,CC1(CNC1=[NH2+])C([O-])=O,2.20088,1.63495,1.36939,8.3578,72.8,-0.2068,-0.0331,0.1737,1021.5826,0.13473,-455.162074,-455.153184,-455.15224,-455.195605,32.863,-1649.8152873501,-1659.3452665331,-1668.828182541,-1534.100117714 -gdb_54230,CC1(CNC1=O)C(N)=O,2.28201,1.54058,1.29636,1.6779,68.99,-0.2456,0.0105,0.2561,1050.3495,0.135969,-455.207927,-455.198846,-455.197902,-455.241801,33.261,-1678.588457527,-1687.998582491,-1697.481498499,-1563.088523478 -gdb_54231,CC1(COC1=N)C(N)=O,2.32304,1.51873,1.28954,1.3236,69.44,-0.2521,0.0054,0.2575,1054.7254,0.135833,-455.184025,-455.175096,-455.174152,-455.217797,32.858,-1663.5897374091,-1673.095243741,-1682.578159749,-1548.0257974421 -gdb_54232,CC1(COC1=O)C(N)=O,2.33256,1.51852,1.29855,1.5564,64.59,-0.2602,-0.0098,0.2503,1035.9103,0.123773,-475.086693,-475.077865,-475.07692,-475.120466,31.907,-1614.7839699161,-1623.464301913,-1632.353594407,-1505.958221591 -gdb_54233,CC1(NCC1=O)C(N)=O,2.17925,1.55621,1.3567,1.3372,69.36,-0.2442,-0.0408,0.2034,1044.0573,0.134824,-455.17754,-455.168351,-455.167407,-455.211629,33.541,-1659.5203415441,-1668.862695536,-1678.3456115441,-1544.15532193 -gdb_54234,CC1(OCC1=O)C(N)=O,2.24137,1.50449,1.35163,4.0158,66.05,-0.2466,-0.0421,0.2045,1038.7405,0.121878,-475.056203,-475.0471,-475.046156,-475.090311,32.874,-1595.6512205061,-1604.158987528,-1613.048907531,-1487.035687696 -gdb_54235,NC(=N)C1(O)COC1=O,2.32747,1.54176,1.33608,3.3371,62.35,-0.2609,-0.0238,0.237,1009.8467,0.112377,-491.100876,-491.092321,-491.091377,-491.134233,31.393,-1475.0797587191,-1483.04222042,-1491.339144418,-1372.370340617 -gdb_54236,NC(=O)C1(N)CNC1=O,2.35854,1.54064,1.28192,0.9659,65.74,-0.2351,0.0061,0.2412,1031.2382,0.125028,-471.249634,-471.240592,-471.239648,-471.283773,32.869,-1556.155804046,-1564.701221608,-1573.591141611,-1447.199533849 -gdb_54237,NC(=O)C1(N)COC1=N,2.40289,1.51782,1.27627,1.4085,66.26,-0.2413,-0.0004,0.2409,1035.6258,0.124941,-471.225705,-471.21685,-471.215906,-471.259679,32.4,-1541.140141185,-1549.8029029301,-1558.6928229331,-1432.080332003 -gdb_54238,NC(=O)C1(N)COC1=O,2.41355,1.51701,1.28299,1.7223,61.37,-0.2492,-0.0158,0.2333,1017.401,0.112806,-491.127401,-491.118619,-491.117675,-491.161475,31.497,-1491.724434944,-1499.544452102,-1507.8413761,-1389.464940795 -gdb_54239,NC(=O)C1(O)CCC1=O,2.35952,1.54268,1.28827,1.9338,65.99,-0.2491,-0.0335,0.2156,1033.6123,0.12292,-475.063399,-475.054613,-475.053669,-475.09689,32.825,-1600.1667752701,-1608.873462645,-1617.763382648,-1491.164069407 -gdb_54240,NC(=O)C1(O)CNC1=N,2.38933,1.48192,1.33082,2.6261,67.09,-0.2408,0.0157,0.2565,1034.1904,0.124053,-471.224174,-471.215153,-471.214209,-471.257999,33.349,-1540.1794249061,-1548.738020157,-1557.62794016,-1431.026116883 -gdb_54241,NC(=O)C1(O)CNC1=O,2.40299,1.44917,1.34546,2.9538,62.45,-0.2473,0.0043,0.2516,1019.8219,0.111919,-491.129252,-491.120266,-491.119322,-491.163269,32.421,-1492.8859541031,-1500.577959425,-1508.874883423,-1390.590691941 -gdb_54242,NC(=O)C1(O)COC1=N,2.43512,1.46047,1.33777,2.9744,62.7,-0.2528,-0.0015,0.2513,1019.0241,0.111759,-491.104888,-491.096065,-491.095121,-491.138802,31.991,-1477.5973248271,-1485.391614116,-1493.688538114,-1375.237429238 -gdb_54243,NC(=O)C1(O)COC1=O,2.43292,1.45966,1.34583,4.3096,58.09,-0.2637,-0.0222,0.2415,1001.539,0.099538,-511.006899,-510.998059,-510.997115,-511.041284,31.087,-1428.379283921,-1435.274352813,-1442.978280806,-1333.052509204 -gdb_54244,NC1(CNC1=[NH2+])C([O-])=O,1.92951,1.22203,1.08333,0.4099,67.98,-0.1843,0.0413,0.2256,1219.4137,0.122475,-471.222116,-471.211675,-471.210731,-471.259634,34.801,-1538.888011384,-1546.5555438551,-1555.445463858,-1432.052094098 -gdb_54245,CC(=O)C1(C)CCC=C1,2.35795,1.34239,1.31035,2.4029,83.95,-0.2267,-0.0099,0.2168,1155.747,0.181238,-387.129357,-387.119835,-387.118891,-387.164013,35.526,-2062.8266509341,-2075.5161379321,-2087.37103796,-1921.947742889 -gdb_54246,CC(=O)C1(C)COC=N1,2.59457,1.36639,1.30411,1.4931,72.2,-0.2404,-0.0186,0.2218,1084.5587,0.146247,-439.124137,-439.115017,-439.114073,-439.158647,32.715,-1774.6136497611,-1784.8884821271,-1794.96439414,-1653.1354374691 -gdb_54247,CC(=O)C1(C)OCC=C1,2.52237,1.45478,1.27559,2.6462,77.1,-0.2241,-0.0205,0.2036,1096.3907,0.156747,-423.054559,-423.045261,-423.044316,-423.088949,34.18,-1879.556999903,-1890.60931592,-1901.277596429,-1751.626112564 -gdb_54248,CC(=O)C1(O)CCC=C1,2.81254,1.30665,1.18232,2.9139,77.53,-0.2385,-0.0208,0.2177,1146.3823,0.157551,-423.058278,-423.049033,-423.048088,-423.092773,34.328,-1881.890705874,-1892.976279868,-1903.644560377,-1754.02570698 -gdb_54249,CC1(CCC=C1)C(N)=O,2.46894,1.45756,1.25572,3.5183,80.38,-0.2279,0.0104,0.2384,1110.4379,0.171092,-403.202879,-403.193587,-403.192643,-403.237318,35.037,-1960.3581962881,-1972.3028301031,-1983.564734126,-1825.7204927571 -gdb_54250,CC1(CNC=[NH+]1)C([O-])=O,2.54315,1.45113,1.37915,5.35,68.95,-0.2352,0.0036,0.2388,1026.5645,0.137037,-455.200249,-455.191899,-455.190955,-455.233377,31.106,-1673.770443425,-1683.639277468,-1693.122193476,-1557.8023876621 -gdb_54251,CC1(COC=N1)C(N)=O,2.64958,1.39538,1.3272,2.1165,68.68,-0.2401,0.0096,0.2497,1045.3399,0.136579,-455.200078,-455.191437,-455.190493,-455.233765,31.878,-1673.6631393861,-1683.34936831,-1692.832284318,-1558.045861154 -gdb_54252,CC1([NH2+]CC=C1)C([O-])=O,2.64412,1.40473,1.2758,5.2336,72.82,-0.2338,-0.0043,0.2296,1075.615,0.148385,-439.129978,-439.121596,-439.120652,-439.163157,31.708,-1778.2789298301,-1789.0168638381,-1799.0927758511,-1655.9655030591 -gdb_54253,CC1(OCC=C1)C(N)=O,2.62534,1.42865,1.30345,2.9728,73.4,-0.225,0.0051,0.23,1068.3684,0.14688,-439.129846,-439.120877,-439.119933,-439.163646,33.518,-1778.1960986421,-1788.5656848671,-1798.64159688,-1656.2723549601 -gdb_54254,NC(=O)C1(O)CCC=C1,2.87823,1.33147,1.1915,3.1644,73.71,-0.2389,0.0003,0.2391,1108.719,0.147835,-439.133459,-439.12465,-439.123706,-439.16723,33.521,-1780.463288659,-1790.933276324,-1801.009188337,-1658.521347216 -gdb_54255,[NH3+]C1(CCC=C1)C([O-])=O,2.59881,1.46948,1.26234,4.724,72.68,-0.2432,-0.0083,0.2349,1065.8297,0.149126,-439.131889,-439.123604,-439.12266,-439.164915,31.795,-1779.4780995291,-1790.2769019101,-1800.3528139231,-1657.0686638811 -gdb_54256,CC(=O)C1(CCCC1)C,2.18736,1.35351,1.31917,2.4984,84.55,-0.2379,-0.0094,0.2285,1189.366,0.205244,-388.334627,-388.324724,-388.32378,-388.370566,36.924,-2191.2928034501,-2205.520315007,-2218.561207045,-2037.84802768 -gdb_54257,CC(=O)C1(C)CCCO1,2.30376,1.37749,1.336,2.0325,77.93,-0.2272,-0.0116,0.2156,1140.389,0.180765,-424.263578,-424.253843,-424.252899,-424.298835,35.628,-2010.3756836601,-2022.9308837321,-2034.78578376,-1869.617884852 -gdb_54258,CC(=O)C1(C)CCOC1,2.20047,1.41071,1.36327,2.3839,77.59,-0.2418,-0.0137,0.228,1130.6387,0.18146,-424.254428,-424.2448,-424.243855,-424.289601,35.214,-2004.6339763101,-2017.2563198451,-2029.110592364,-1863.823466746 -gdb_54259,CC(=O)C1(C)COCO1,2.38637,1.41753,1.33072,2.0035,70.76,-0.2375,-0.0181,0.2195,1093.3558,0.157039,-460.185509,-460.176071,-460.175126,-460.220671,33.839,-1825.0534506901,-1836.017287938,-1846.685568447,-1697.350976627 -gdb_54260,CC(=O)C1(OCCO1)C,2.60663,1.47436,1.22679,3.5704,71.22,-0.235,-0.0201,0.2149,1098.4813,0.156681,-460.187037,-460.17754,-460.176596,-460.222086,34.163,-1826.0122844421,-1836.939098659,-1847.608006677,-1698.2389018621 -gdb_54261,CC(=O)C1(CCCC1)O,2.83286,1.23971,1.11467,1.9464,78.19,-0.2329,-0.0135,0.2194,1212.4784,0.181425,-424.265143,-424.255469,-424.254525,-424.300538,35.858,-2011.3577352451,-2023.9512133661,-2035.806113394,-1870.686532679 -gdb_54262,CC(=O)C1(O)CCOC1,2.98547,1.25597,1.12853,1.5662,71.39,-0.2478,-0.0197,0.2281,1158.257,0.157975,-460.184978,-460.175812,-460.174868,-460.219319,33.857,-1824.7202434111,-1835.8547631071,-1846.5236711251,-1696.502584459 -gdb_54263,CC1(CCCC1)C(=O)N,2.76587,1.22808,1.11863,3.3444,80.89,-0.2377,0.0355,0.2732,1221.0854,0.194685,-404.406178,-404.396229,-404.395284,-404.44254,36.796,-2087.5875285651,-2100.8969944551,-2113.344262979,-1940.7855630691 -gdb_54264,CC1(CCC[NH2+]1)C([O-])=O,2.46263,1.37806,1.25615,5.2084,73.78,-0.2434,0.0258,0.2691,1123.2453,0.172587,-440.337591,-440.328894,-440.327949,-440.371522,33.001,-1908.215335933,-1920.5327100941,-1931.793986608,-1773.0028341581 -gdb_54265,CC1(CCCO1)C(N)=O,2.36125,1.42451,1.34982,2.7865,74.29,-0.2276,0.0363,0.2639,1099.2805,0.171231,-440.339632,-440.330395,-440.329451,-440.373825,34.792,-1909.4960818021,-1921.4746011031,-1932.7365051261,-1774.4479873851 -gdb_54266,CC1(CC[NH2+]C1)C([O-])=O,2.42759,1.53752,1.24789,5.7378,74.05,-0.2476,0.0305,0.2781,1090.984,0.172932,-440.333923,-440.325405,-440.32446,-440.36707,32.665,-1905.9136329211,-1918.3433311931,-1929.604607707,-1770.20916409 -gdb_54267,CC1(CCOC1)C(N)=O,2.67615,1.28345,1.16514,2.721,74.18,-0.2449,0.0286,0.2735,1158.256,0.171199,-440.326274,-440.316737,-440.315793,-440.361646,34.855,-1901.1138165801,-1912.904083181,-1924.165987204,-1766.8055552741 -gdb_54268,CC1(COCO1)C(N)=O,2.64948,1.38495,1.25241,2.6073,67.26,-0.2402,0.0294,0.2696,1079.3134,0.14743,-476.260471,-476.251446,-476.250502,-476.294933,33.038,-1723.4886090041,-1733.822427216,-1743.898339229,-1601.7242526081 -gdb_54269,CC1(OCCO1)C(=N)N,2.58077,1.50357,1.2875,3.4678,72.75,-0.2371,0.0297,0.2667,1075.2443,0.159354,-456.35485,-456.345894,-456.34495,-456.388753,33.978,-1770.4413424201,-1781.7070114971,-1792.375919515,-1641.58864436 -gdb_54270,CC1(OCCO1)C(=O)N,2.52077,1.49657,1.32611,4.0673,67.8,-0.2319,0.0242,0.2562,1052.5025,0.14702,-476.260575,-476.251582,-476.250638,-476.294881,33.255,-1723.5538699401,-1733.90776844,-1743.983680453,-1601.69162214 -gdb_54271,C1CCC(C1)(C(=O)N)O,2.84734,1.2713,1.13584,3.0195,74.62,-0.2401,0.0375,0.2776,1169.3361,0.171141,-440.340601,-440.331091,-440.330146,-440.375805,35.446,-1910.104138023,-1921.9113473671,-1933.172623881,-1775.690455205 -gdb_54272,NC(=O)C1(O)CCOC1,3.01843,1.2823,1.14608,2.3113,67.58,-0.2476,0.0277,0.2753,1117.3286,0.148113,-476.26074,-476.251901,-476.250957,-476.294502,33.231,-1723.657408925,-1734.107943811,-1744.183855824,-1601.453796229 -gdb_54273,[NH3+]C1(CCCC1)C([O-])=O,2.87992,1.23909,1.13397,5.2331,73.54,-0.2445,0.0244,0.2688,1171.2288,0.172768,-440.339705,-440.330739,-440.329795,-440.374625,33.392,-1909.5418899591,-1921.6904641991,-1932.9523682221,-1774.9499945851 -gdb_54274,NC1(CC[NH2+]C1)C([O-])=O,2.45737,1.5461,1.26009,4.7679,70.55,-0.2443,0.0268,0.2711,1064.7548,0.162094,-456.380496,-456.371988,-456.371044,-456.413758,32.208,-1786.534438234,-1798.0812313431,-1808.750139361,-1657.279506905 -gdb_54275,[NH3+]C1(CCOC1)C([O-])=O,2.94982,1.28265,1.14272,4.1033,66.87,-0.2573,0.0135,0.2708,1115.6645,0.149534,-476.258467,-476.250108,-476.249163,-476.291861,31.365,-1722.2310809681,-1732.9828201741,-1743.0581046781,-1599.79654496 -gdb_54276,OC1(CC[NH2+]C1)C([O-])=O,2.52905,1.55386,1.27125,4.8767,67.14,-0.2663,0.0161,0.2824,1040.3221,0.149623,-476.266282,-476.258315,-476.257371,-476.298809,30.883,-1727.1350638031,-1738.1327865371,-1748.20869855,-1604.1564774921 -gdb_54277,CC(=O)C1(CC1)CC#C,2.19916,1.39691,1.03582,2.4842,81.28,-0.2434,-0.0117,0.2318,1217.9349,0.156254,-385.868227,-385.858591,-385.857646,-385.902899,35.911,-1899.307845678,-1910.148691162,-1920.816971671,-1771.809939549 -gdb_54278,CC(=O)C1(CC#C)CN1,2.35633,1.3796,1.00806,2.0886,77.64,-0.2557,-0.0262,0.2295,1202.5741,0.144951,-401.911213,-401.901625,-401.900681,-401.946091,34.967,-1777.677776208,-1787.6595618711,-1797.735473884,-1656.6865109001 -gdb_54279,CC(=O)C1(CC#C)CO1,2.15032,1.41616,1.11931,1.973,73.66,-0.249,-0.0265,0.2226,1164.1754,0.131531,-421.788688,-421.778993,-421.778049,-421.82391,34.622,-1713.063174478,-1722.089263934,-1731.572179942,-1599.025336399 -gdb_54280,CC(=O)C1(CC1)CC#N,2.2337,1.37213,1.05612,5.5225,76.14,-0.2576,-0.0247,0.2329,1198.0405,0.145758,-401.975089,-401.965669,-401.964724,-402.009975,34.02,-1817.7605410921,-1827.847748267,-1837.923032771,-1696.774295856 -gdb_54281,CC(=O)C1(CC#N)CN1,2.18946,1.44315,1.07096,4.5229,72.98,-0.271,-0.0382,0.2328,1158.0164,0.134636,-418.018285,-418.009109,-418.008165,-418.052703,32.911,-1696.2622485121,-1705.6133876301,-1715.096303638,-1581.359703031 -gdb_54282,CC(=O)C1(CC#N)CO1,3.37113,1.1247,0.91603,3.4315,69.4,-0.2673,-0.0447,0.2226,1240.2746,0.121184,-437.897491,-437.888102,-437.887158,-437.932899,32.551,-1632.7338648611,-1641.062791818,-1649.952711821,-1525.1901174231 -gdb_54283,C#CCC1(CC1)C(=O)N,2.36436,1.41189,1.02522,3.0521,77.95,-0.2446,0.025,0.2696,1185.5381,0.146358,-401.941298,-401.932069,-401.931125,-401.975324,35.069,-1796.556384473,-1806.763445867,-1816.83935788,-1675.030481497 -gdb_54284,NC(=O)C1(CC#C)CN1,2.3573,1.44049,1.04641,2.8396,74.57,-0.2522,0.0116,0.2638,1156.594,0.135358,-417.983312,-417.974256,-417.973312,-418.017224,34.029,-1674.3163762551,-1683.742816453,-1693.225732461,-1559.09631122 -gdb_54285,NC(=O)C1(CC#C)CO1,2.17964,1.43719,1.13702,2.3548,69.98,-0.2495,0.013,0.2625,1128.5908,0.12188,-437.863305,-437.854085,-437.853141,-437.897684,33.816,-1611.2818421871,-1619.716818165,-1628.606738168,-1503.092387988 -gdb_54286,C1CC1(CC#N)C(=O)N,2.37631,1.42414,1.02718,2.3402,72.89,-0.2583,0.0089,0.2672,1158.8871,0.135938,-418.048241,-418.039305,-418.038361,-418.082286,33.111,-1715.0599081161,-1724.561649394,-1734.044565402,-1599.923301778 -gdb_54287,NC(=O)C1(CC#N)CN1,2.36395,1.45301,1.0489,3.2724,69.56,-0.2689,-0.0022,0.2667,1130.6232,0.12486,-434.089959,-434.081169,-434.080225,-434.123923,32.136,-1592.6341572341,-1601.338334573,-1610.228254576,-1483.824096634 -gdb_54288,NC(=O)C1(CC#N)CO1,2.20232,1.44116,1.13537,4.9175,65.24,-0.2651,-0.0028,0.2623,1104.6759,0.111657,-453.970583,-453.961761,-453.960817,-454.004812,31.669,-1529.995581345,-1537.7911256521,-1546.08804965,-1428.089374763 -gdb_54289,CC(=O)C1(CC1)C(=O)C,2.15461,1.47701,1.14511,1.0473,76.62,-0.2469,-0.0257,0.2211,1160.9838,0.1555,-423.056938,-423.0468,-423.045856,-423.093082,35.732,-1881.0498438141,-1891.5750522711,-1902.243960289,-1754.2196072611 -gdb_54290,CC(=O)C1(CC1)C(=O)N,2.22348,1.52199,1.13631,2.2692,72.89,-0.2457,-0.0217,0.224,1128.2606,0.145643,-439.130243,-439.120552,-439.119607,-439.165827,35.024,-1778.4452197151,-1788.361744442,-1798.437028946,-1657.640952089 -gdb_54291,CC(=O)C1(CN1)C(=O)C,2.3003,1.49162,1.1093,3.9416,73.1,-0.2434,-0.0345,0.2089,1151.3376,0.144189,-439.09395,-439.084103,-439.083159,-439.129343,34.917,-1755.6710355781,-1765.489668901,-1775.565580914,-1634.746913733 -gdb_54292,CC(=O)C1(CN1)C(N)=O,2.32929,1.59438,1.07908,1.9235,69.79,-0.2518,-0.0283,0.2235,1116.007,0.134989,-455.179357,-455.170115,-455.169171,-455.213773,33.663,-1660.660525397,-1669.969621412,-1679.45253742,-1545.500701226 -gdb_54293,CC(=O)C1(CO1)C(=O)C,2.33247,1.54447,1.07097,1.9444,69.4,-0.2502,-0.0411,0.2091,1140.1152,0.131287,-458.975388,-458.965629,-458.964685,-459.011367,34.134,-1693.5432520151,-1702.5285533861,-1712.011469394,-1579.724414577 -gdb_54294,CC(=O)C1(CO1)C(N)=O,2.33954,1.59036,1.09027,2.8817,65.69,-0.2514,-0.036,0.2153,1099.5863,0.121568,-475.050764,-475.04145,-475.040506,-475.085691,33.401,-1592.2381990551,-1600.613561678,-1609.5034816811,-1484.1365961161 -gdb_54295,NC(=[NH2+])C1(CC1)C([O-])=O,2.42089,1.6331,1.05563,7.2979,70.22,-0.2528,0.0017,0.2544,1105.7529,0.136128,-455.187717,-455.179214,-455.17827,-455.220954,32.634,-1665.9065006371,-1675.6793258031,-1685.162241811,-1550.0068433551 -gdb_54296,NC(=[NH2+])C1(CN1)C([O-])=O,2.90564,0.71573,0.64752,1.6999,71.19,-0.1793,0.0462,0.2255,1698.6777,0.122048,-471.210889,-471.200135,-471.199191,-471.249855,35.399,-1531.842967841,-1539.314089995,-1548.204009998,-1425.915683587 -gdb_54297,NC(=N)C1(CO1)C(N)=O,2.4582,1.61639,1.07122,4.4757,67.21,-0.2446,-0.0003,0.2444,1089.7176,0.124328,-471.224002,-471.215356,-471.214412,-471.257506,32.88,-1540.071493358,-1548.865404484,-1557.755324487,-1430.716754946 -gdb_54298,NC(=[NH2+])C1(CO1)C([O-])=O,2.44733,1.66108,1.08692,6.7356,63.23,-0.2613,-0.0173,0.2439,1060.1046,0.112113,-491.107511,-491.099344,-491.0984,-491.140423,30.77,-1479.243280934,-1487.449216127,-1495.7461401251,-1376.254621327 -gdb_54299,C1CC1(C(=O)N)C(=O)N,2.43585,1.60434,1.04575,3.7541,69.48,-0.2456,0.0093,0.2549,1114.0499,0.135816,-455.208948,-455.199688,-455.198744,-455.243659,34.137,-1679.2291442161,-1688.526945069,-1698.009861077,-1564.2544352 -gdb_54300,C1C(N1)(C(=O)N)C(=O)N,2.42404,1.62093,1.0909,1.9044,66.06,-0.2589,0.0032,0.2621,1078.2638,0.125521,-471.25895,-471.25037,-471.249426,-471.292202,32.387,-1562.0016778901,-1570.83700461,-1579.726924613,-1452.48880721 -gdb_54301,C1C(O1)(C(=O)N)C(=O)N,2.44744,1.62446,1.08428,3.1519,62.46,-0.2527,-0.0092,0.2435,1067.5644,0.112127,-491.128681,-491.120054,-491.119109,-491.162221,32.087,-1492.527646464,-1500.444927517,-1508.741224006,-1389.933062509 -gdb_54302,CC(=O)C1(CC1)C2CC2,2.33846,1.49721,1.07812,2.845,83.36,-0.2401,-0.0109,0.2293,1205.8392,0.181402,-387.083843,-387.074589,-387.073645,-387.117882,35.432,-2034.2662063081,-2047.123865718,-2058.978765746,-1893.00012521 -gdb_54303,CC(=O)C1(CC1)C1CN1,2.49901,1.4177,1.0358,1.3946,78.96,-0.2398,-0.015,0.2247,1196.6752,0.169924,-403.127701,-403.118468,-403.117524,-403.162295,34.447,-1913.1833246861,-1925.164981532,-1936.426885555,-1778.64288505 -gdb_54304,CC(=O)C1(CC1)C1CO1,2.69315,1.35621,1.04429,2.3146,75.52,-0.2444,-0.0144,0.23,1187.4635,0.157154,-423.011172,-423.001977,-423.001033,-423.045572,33.77,-1852.3312669201,-1863.448216364,-1874.117124382,-1724.4066546711 -gdb_54305,CC(=O)C1(CC1)N2CC2,2.51781,1.48036,1.0828,2.9434,79.72,-0.2294,-0.0079,0.2216,1169.0102,0.169008,-403.121928,-403.112739,-403.111794,-403.156145,34.597,-1909.5607152291,-1921.569982471,-1932.831258985,-1774.7837047 -gdb_54306,CC(=O)C1(CN1)C1CC1,2.64755,1.34641,1.05655,2.4568,79.57,-0.2457,-0.0187,0.227,1209.8845,0.169832,-403.128036,-403.11881,-403.117866,-403.162335,34.567,-1913.3935402011,-1925.37958961,-1936.641493633,-1778.66798541 -gdb_54307,CC(=O)C1(CN1)C1CN1,2.53462,1.42435,1.07394,1.8852,75.76,-0.2433,-0.0286,0.2147,1165.5013,0.159287,-419.17407,-419.165104,-419.16416,-419.208132,33.189,-1793.676118163,-1804.9361396591,-1815.605047677,-1665.1792177061 -gdb_54308,CC(=O)C1(CN1)C1CO1,2.72505,1.40105,1.04003,2.7885,72.47,-0.2496,-0.0276,0.2219,1162.7447,0.145693,-439.047964,-439.038913,-439.037969,-439.082258,32.889,-1726.814406704,-1737.132537191,-1747.208449204,-1605.2006524681 -gdb_54309,CC(=O)C1(CO1)C1CC1,2.64773,1.351,1.08782,1.6593,75.43,-0.2448,-0.0219,0.2229,1183.0073,0.156791,-423.011912,-423.002637,-423.001692,-423.046517,33.938,-1852.7956235801,-1863.8623723041,-1874.530652813,-1724.9996506761 -gdb_54310,CC(=O)C1(CO1)C1CN1,2.70126,1.34723,1.09689,3.2424,71.82,-0.2494,-0.0293,0.2201,1157.7728,0.145714,-439.050124,-439.041018,-439.040074,-439.084545,32.909,-1728.1698261441,-1738.453443636,-1748.529355649,-1606.635765551 -gdb_54311,CC(=O)C1(CO1)C1CO1,2.77609,1.39938,1.04242,1.5927,68.27,-0.2519,-0.0318,0.2201,1146.9294,0.132631,-458.9309,-458.921771,-458.920827,-458.965766,32.269,-1665.6266316231,-1675.0072636641,-1684.490179672,-1551.109376668 -gdb_54312,C1CC1C2(CC2)C(=O)N,2.35547,1.54059,1.0929,3.5492,79.62,-0.2445,0.0249,0.2694,1166.3123,0.170933,-403.154264,-403.145136,-403.144192,-403.188155,35.163,-1929.851846253,-1941.899391544,-1953.161295567,-1794.87026779 -gdb_54313,NC(=O)C1(CC1)C1CN1,2.58834,1.4389,1.0468,2.532,75.44,-0.242,0.0263,0.2683,1160.2819,0.159904,-419.200081,-419.191154,-419.19021,-419.233964,33.925,-1809.9982547621,-1821.282749109,-1831.951657127,-1681.389030194 -gdb_54314,NC(=O)C1(CC1)C1CO1,2.72849,1.39179,1.05305,3.175,71.66,-0.2483,0.0223,0.2706,1148.5582,0.1468,-439.081334,-439.072328,-439.071384,-439.115352,33.492,-1747.7543820341,-1758.100750426,-1768.176662439,-1625.967435314 -gdb_54315,C1CC1(C(=O)N)N2CC2,2.62755,1.47361,1.10057,3.4343,76.04,-0.2323,0.036,0.2683,1135.4272,0.159316,-419.196382,-419.187632,-419.186688,-419.229757,33.797,-1807.6770989711,-1819.072662411,-1829.741570429,-1678.749099831 -gdb_54316,NC(=O)C1(CN1)C1CC1,2.59022,1.45454,1.06661,3.2004,75.72,-0.2466,0.0181,0.2647,1155.5181,0.160281,-419.206194,-419.197346,-419.196402,-419.239983,33.687,-1813.834217279,-1825.168284837,-1835.837192855,-1685.166006865 -gdb_54317,NC(=O)C1(CN1)C1CN1,2.58956,1.5027,1.07912,1.5118,72.08,-0.2479,0.0108,0.2587,1120.9244,0.149456,-435.246894,-435.23828,-435.237336,-435.280427,32.494,-1690.769662235,-1701.361386646,-1711.437298659,-1568.318183484 -gdb_54318,NC(=O)C1(CN1)C1CO1,2.69081,1.45087,1.05338,4.3579,68.77,-0.2517,0.0125,0.2642,1118.6599,0.13581,-455.12461,-455.115824,-455.11488,-455.15835,32.293,-1626.306290174,-1635.901530293,-1645.384446301,-1510.722269919 -gdb_54319,NC(=O)C1(CO1)C1CC1,2.6661,1.37584,1.11053,2.1356,71.64,-0.2451,0.0189,0.264,1142.9117,0.147017,-439.086583,-439.077756,-439.076811,-439.120362,33.21,-1751.048176775,-1761.5068692781,-1771.582153782,-1629.111255404 -gdb_54320,NC(=O)C1(CO1)C1CN1,2.72461,1.37337,1.11854,3.7175,68.04,-0.2482,0.0104,0.2586,1117.8389,0.135952,-455.124736,-455.116069,-455.115124,-455.158387,32.181,-1626.385356308,-1636.055269998,-1645.537558497,-1510.745487752 -gdb_54321,NC(=O)C1(CO1)C1CO1,2.7718,1.43915,1.06333,1.923,64.43,-0.2521,0.0086,0.2607,1104.0633,0.123015,-475.005561,-474.99697,-474.996026,-475.03929,31.449,-1563.8729097281,-1572.701961358,-1581.591881361,-1455.019551007 -gdb_54322,[O-]C(=O)C1(CC1)C1C[NH2+]1,2.34907,1.61341,1.13667,6.1441,72.21,-0.2534,0.0265,0.2799,1099.1756,0.148466,-439.087198,-439.079088,-439.078143,-439.120147,31.074,-1751.4340948101,-1762.3427112661,-1772.41799577,-1628.976340969 -gdb_54323,CC(=O)C1(CC1)NC=O,2.22457,1.52512,1.11859,4.1374,73.22,-0.2411,-0.0159,0.2252,1133.6375,0.145608,-439.120003,-439.110617,-439.109673,-439.154643,34.06,-1772.0195275551,-1782.1274425271,-1792.20335454,-1650.6228914331 -gdb_54324,CC(=O)C1(CC1)OC=N,2.4226,1.33527,0.98001,1.644,75.02,-0.2495,-0.0254,0.2241,1226.7435,0.144621,-439.088605,-439.079062,-439.078118,-439.12365,34.18,-1752.316999973,-1762.3263960321,-1772.402308045,-1631.1745049961 -gdb_54325,CC(=O)C1(CC1)OC=O,2.75113,1.20239,0.90097,1.6562,70.82,-0.2614,-0.0302,0.2312,1263.1361,0.132296,-458.985356,-458.975971,-458.975027,-459.020235,33.276,-1699.7982617271,-1709.0182514641,-1718.5011674721,-1585.289164389 -gdb_54326,CC(=O)C1(CC1)CC=O,2.36058,1.19714,0.92863,1.9556,76.64,-0.2526,-0.0314,0.2212,1296.9612,0.155694,-423.044268,-423.034437,-423.033493,-423.080516,34.962,-1873.0993047841,-1883.8171585041,-1894.486066522,-1746.3343291671 -gdb_54327,CC(=O)C1(CC=O)CN1,2.18369,1.4155,1.03608,2.6988,73.1,-0.252,-0.0403,0.2116,1189.3495,0.1452,-439.089942,-439.080496,-439.079552,-439.124878,33.686,-1753.1559795061,-1763.2262439381,-1773.302155951,-1631.9450860481 -gdb_54328,CC(=O)C1(CC=O)CO1,2.50218,1.27254,0.94808,4.7609,69.71,-0.25,-0.0428,0.2072,1237.524,0.131476,-458.9667,-458.957051,-458.956107,-459.002322,33.518,-1688.0914538231,-1697.145781184,-1706.628697192,-1574.048595672 -gdb_54329,C1CC1(C(=O)N)NC=O,2.35164,1.54529,1.10582,3.1457,69.84,-0.2416,0.0023,0.2439,1105.2244,0.136267,-455.192835,-455.184067,-455.183122,-455.226576,32.7,-1669.118091699,-1678.7246269801,-1688.206915479,-1553.534698953 -gdb_54330,NC(=O)C1(CC1)OC=N,2.49542,1.3525,0.99805,1.1926,71.17,-0.2506,0.0059,0.2565,1189.9599,0.134916,-455.162397,-455.153282,-455.152337,-455.196724,33.42,-1650.017972757,-1659.4067624151,-1668.889050914,-1534.802300285 -gdb_54331,C1CC1(C(=O)N)OC=O,2.57142,1.3652,0.98718,6.8323,66.88,-0.2624,0.0009,0.2633,1170.1234,0.122281,-475.057181,-475.048135,-475.047191,-475.091645,32.782,-1596.2649243081,-1604.8084593431,-1613.698379346,-1487.8727847021 -gdb_54332,C1CC1(CC=O)C(=O)N,2.44766,1.27357,0.97679,4.7084,72.45,-0.2382,-0.0148,0.2234,1227.5951,0.145678,-439.116061,-439.106357,-439.105413,-439.151801,34.662,-1769.545887077,-1779.4542541871,-1789.5301662,-1648.839510855 -gdb_54333,NC(=O)C1(CC=O)CN1,2.34013,1.48211,1.04184,2.1797,69.66,-0.2554,-0.0472,0.2082,1140.746,0.135955,-455.163889,-455.155068,-455.154124,-455.197756,32.426,-1650.954216185,-1660.5274934891,-1670.010409497,-1535.449889573 -gdb_54334,NC(=O)C1(CC=O)CO1,2.39018,1.25136,1.00054,3.9055,65.57,-0.2524,-0.024,0.2284,1199.8721,0.121681,-475.042114,-475.032865,-475.031921,-475.077227,32.712,-1586.8102462051,-1595.2263969131,-1604.116316916,-1478.82535994 -gdb_54335,[O-]C(=O)C1(CC1)NC=[NH2+],2.8583,1.47362,1.09433,2.9258,68.99,-0.2379,0.0149,0.2528,1103.8474,0.137598,-455.169317,-455.161273,-455.160329,-455.202076,30.868,-1654.3603350371,-1664.4211868341,-1673.904102842,-1538.160728453 -gdb_54336,CC(=O)C1(CCC1)C#C,1.91758,1.74994,1.15249,2.1171,81.87,-0.2402,-0.0172,0.223,1143.3832,0.156452,-385.868411,-385.858818,-385.857874,-385.903047,35.419,-1899.423307334,-1910.291135705,-1920.960043723,-1771.902810881 -gdb_54337,CC(=O)C1(CCC1)C#N,1.93315,1.76325,1.15393,2.4531,76.52,-0.2639,-0.0352,0.2287,1119.2998,0.14622,-401.975838,-401.966589,-401.965645,-402.010382,33.292,-1818.2305453331,-1828.425056547,-1838.50096856,-1697.029692019 -gdb_54338,CC(=O)C1(CCN1)C#N,1.94173,1.79476,1.17976,2.8046,73.49,-0.2481,-0.0463,0.2018,1090.7373,0.134807,-418.01132,-418.002212,-418.001267,-418.045628,32.609,-1691.8916483271,-1701.285458057,-1710.767746556,-1576.9200768561 -gdb_54339,CC(=O)C1(CCO1)C#C,1.88106,1.72364,1.24471,1.5436,75.01,-0.2403,-0.0303,0.21,1096.8593,0.132276,-421.787722,-421.77819,-421.777246,-421.822934,33.826,-1712.457000784,-1721.585374207,-1731.068290215,-1598.412887615 -gdb_54340,CC(=O)C1(CCO1)C#N,1.91822,1.72531,1.24005,2.6749,69.66,-0.2627,-0.0515,0.2112,1074.509,0.121945,-437.891589,-437.882424,-437.88148,-437.926505,31.791,-1629.0303067431,-1637.499795716,-1646.389715719,-1521.1778248771 -gdb_54341,CC(=O)C1(CNC1)C#N,1.89558,1.75398,1.17887,2.4168,73.13,-0.2477,-0.0385,0.2091,1099.778,0.134907,-418.010278,-418.001116,-418.000172,-418.044875,32.446,-1691.2377839491,-1700.597708193,-1710.080624201,-1576.447562579 -gdb_54342,CC(=O)C1(COC1)C#C,1.90387,1.74909,1.14502,3.1544,74.51,-0.251,-0.0282,0.2228,1114.5793,0.132487,-421.783692,-421.774215,-421.773271,-421.818893,33.591,-1709.928139514,-1719.091025932,-1728.57394194,-1595.8771237461 -gdb_54343,CC(=O)C1(COC1)C#N,1.94587,1.75058,1.14175,1.7712,69.46,-0.2747,-0.0473,0.2274,1091.1975,0.122274,-437.888996,-437.879927,-437.878983,-437.923877,31.46,-1627.4031759061,-1635.9329057431,-1644.822825746,-1519.528731225 -gdb_54344,NC(=N)C1(CCO1)C#N,1.94031,1.69203,1.2988,4.9745,70.37,-0.2559,-0.0055,0.2504,1056.4536,0.124382,-434.060421,-434.051631,-434.050687,-434.094614,31.939,-1574.098796392,-1582.802973731,-1591.692893734,-1465.432435353 -gdb_54345,C#CC1(CCC1)C(=O)N,2.03228,1.79006,1.12259,2.7769,78.61,-0.2411,0.0216,0.2627,1114.7355,0.146539,-401.941974,-401.932664,-401.93172,-401.977409,34.779,-1796.980580557,-1807.136813722,-1817.212725735,-1676.338837762 -gdb_54346,C1CC(C1)(C#N)C(=O)N,2.07043,1.74261,1.11188,0.6531,73.23,-0.2653,0.0015,0.2668,1103.1925,0.136398,-418.050001,-418.04112,-418.040176,-418.084133,32.596,-1716.164323956,-1725.700578229,-1735.183494237,-1601.082310901 -gdb_54347,NC(=O)C1(CCN1)C#N,2.00284,1.83142,1.18048,3.0132,69.39,-0.2532,-0.0097,0.2435,1058.1182,0.125156,-434.087824,-434.07911,-434.078166,-434.12159,31.804,-1591.2944255191,-1600.0462935421,-1608.936213545,-1482.3601181371 -gdb_54348,NC(=O)C1(CCO1)C#C,1.89725,1.77924,1.25607,2.5316,71.11,-0.2389,0.0145,0.2534,1062.6459,0.122402,-437.861075,-437.851966,-437.851021,-437.895548,33.113,-1609.8824971171,-1618.387126594,-1627.276419088,-1501.7520287641 -gdb_54349,NC(=O)C1(CCO1)C#N,1.95496,1.76488,1.24738,5.5552,65.78,-0.2608,-0.0078,0.2529,1041.5675,0.112175,-453.965249,-453.956516,-453.955572,-453.999503,31.028,-1526.648448339,-1534.499840947,-1542.796764945,-1424.757929482 -gdb_54350,C1C(CN1)(C#N)C(=O)N,2.01234,1.81591,1.11837,0.6839,69.65,-0.2396,-0.0039,0.2357,1078.1597,0.124845,-434.082799,-434.073778,-434.072834,-434.118461,31.936,-1588.141192794,-1596.700415554,-1605.590335557,-1480.396642476 -gdb_54351,C#CC1(COC1)C(=O)N,1.994,1.82155,1.10401,4.3026,71.16,-0.2499,0.008,0.2579,1087.6576,0.122712,-437.857779,-437.848688,-437.847744,-437.89266,32.906,-1607.814227453,-1616.330152092,-1625.220072095,-1499.939782772 -gdb_54352,C1C(CO1)(C#N)C(=O)N,2.04076,1.8047,1.11202,2.0954,66.04,-0.2705,-0.0124,0.2581,1062.7815,0.112487,-453.96324,-453.954553,-453.953609,-453.997532,30.799,-1525.387782758,-1533.26804078,-1541.564964778,-1423.521109243 -gdb_54353,[O-]C(=O)C1(CC[NH2+]1)C#C,2.00306,1.74773,1.18348,5.1186,70.68,-0.251,0.0024,0.2533,1072.2643,0.123779,-437.861808,-437.853309,-437.852365,-437.895354,31.368,-1610.3424612141,-1619.2298711811,-1628.119791184,-1501.6302920181 -gdb_54354,[O-]C(=O)C1(C[NH2+]C1)C#C,2.15226,1.78182,1.1414,5.5293,70.57,-0.2609,0.009,0.2699,1061.6636,0.124214,-437.85594,-437.847746,-437.846802,-437.888685,31.056,-1606.660238402,-1615.739038614,-1624.628958617,-1497.4454344971 -gdb_54355,CC(=O)C1(CCC1)C=O,2.092,1.52581,1.18276,3.2894,76.16,-0.2462,-0.0336,0.2125,1144.654,0.156394,-423.045794,-423.036153,-423.035209,-423.081107,34.186,-1874.0568835181,-1884.893963948,-1895.562871966,-1746.7051869861 -gdb_54356,CC(=O)C1(CCN1)C=O,2.06276,1.63702,1.21895,2.5547,72.75,-0.2338,-0.0398,0.194,1099.3652,0.145299,-439.084984,-439.075597,-439.074653,-439.119635,33.425,-1750.0447898841,-1760.152077347,-1770.22798936,-1628.6550563611 -gdb_54357,CC(=O)C1(CCO1)C=O,2.04336,1.6049,1.27037,2.8654,68.96,-0.243,-0.0487,0.1944,1080.829,0.132233,-458.966158,-458.956677,-458.955733,-459.001445,32.717,-1687.7513439451,-1696.911092818,-1706.394008826,-1573.4982702791 -gdb_54358,CC(=O)C1(COC1)C=O,1.95622,1.60106,1.20556,1.0033,69.52,-0.2626,-0.0652,0.1974,1100.4237,0.132451,-458.961236,-458.95172,-458.950776,-458.997076,32.362,-1684.6627446471,-1693.800530705,-1703.283446713,-1570.7566834581 -gdb_54359,C1CC(C1)(C=O)C(=O)N,2.15496,1.68289,1.15304,1.894,72.96,-0.2478,-0.043,0.2048,1097.6791,0.147236,-439.12139,-439.112534,-439.111589,-439.155507,32.829,-1772.8898825381,-1783.3303772801,-1793.405661784,-1651.1650592091 -gdb_54360,NC(=O)C1(CCN1)C=O,2.10685,1.73761,1.19665,1.5409,69.3,-0.2413,-0.046,0.1952,1064.1699,0.136019,-455.165913,-455.157157,-455.156213,-455.199624,32.104,-1652.224294401,-1661.83835979,-1671.321275798,-1536.622076385 -gdb_54361,NC(=O)C1(CCO1)C=O,2.12688,1.68678,1.18156,4.327,65.16,-0.2451,-0.0373,0.2078,1062.7749,0.122576,-475.041157,-475.032068,-475.031124,-475.076061,31.902,-1586.209720092,-1594.72627224,-1603.616192243,-1478.093684446 -gdb_54362,C1C(CO1)(C=O)C(=O)N,2.17453,1.68653,1.09897,1.9912,65.46,-0.2572,-0.0512,0.206,1080.5735,0.123454,-475.037148,-475.028473,-475.027529,-475.071692,31.037,-1583.6940365111,-1592.470377385,-1601.360297388,-1475.352097625 -gdb_54363,CC(=O)C12C3C4C(C13)N24,3.78489,1.457,1.24444,2.2708,72.57,-0.2274,-0.0218,0.2056,1007.8952,0.122543,-400.644246,-400.636578,-400.635634,-400.677066,28.645,-1610.4962009191,-1619.905698374,-1628.795618377,-1501.5844838611 -gdb_54364,CC(=O)C12C3C4C1N4C23,3.90706,1.39999,1.20668,2.3343,73.17,-0.2286,-0.0214,0.2072,1027.7429,0.122714,-400.643086,-400.635472,-400.634528,-400.675769,28.526,-1609.768290479,-1619.21167342,-1628.101593423,-1500.770604688 -gdb_54365,CC(=O)C12C3C4C3C1C24,3.80156,1.4027,1.20766,3.0546,76.9,-0.2289,-0.0113,0.2176,1045.6923,0.134281,-384.601246,-384.593522,-384.592577,-384.633943,29.552,-1732.1174852631,-1742.381022467,-1751.863310966,-1616.751210631 -gdb_54366,CC(=O)C12C3C4C3N1C24,3.89872,1.43151,1.2298,2.7394,72.58,-0.227,-0.0248,0.2022,1015.7654,0.122697,-400.642927,-400.635296,-400.634352,-400.675596,28.608,-1609.6685165481,-1619.101231836,-1627.991151839,-1500.662045631 -gdb_54367,NC(=O)C12C3C4C(C13)N24,3.93052,1.4754,1.26471,2.5014,68.49,-0.229,0.0136,0.2426,970.6404,0.112694,-416.71713,-416.709786,-416.708842,-416.749172,28.084,-1507.627395531,-1516.351025649,-1524.647949647,-1404.604850438 -gdb_54368,NC(=O)C12C3C4C1N4C23,4.07579,1.40749,1.21956,2.9751,68.86,-0.2258,0.0112,0.2371,993.818,0.112578,-416.712772,-416.705383,-416.704438,-416.744954,28.156,-1504.892711309,-1513.588103522,-1521.884400011,-1401.958017476 -gdb_54369,NC(=O)C12C3C4C3C1C24,3.96073,1.41001,1.22056,3.5653,72.72,-0.2314,0.0224,0.2538,1011.9665,0.124076,-400.67102,-400.663477,-400.662533,-400.703287,29.221,-1627.297126885,-1636.785062965,-1645.674982968,-1518.03839735 -gdb_54370,NC(=O)C12C3C4C3N1C24,4.05007,1.43721,1.25296,2.5572,68.11,-0.2274,0.0061,0.2335,980.3914,0.112983,-416.714181,-416.707056,-416.706111,-416.745978,27.784,-1505.77687149,-1514.637926079,-1522.934222568,-1402.600586692 -gdb_54371,CC(=O)C12C3CC1CC23,3.10634,1.34707,1.25289,2.8813,80.98,-0.2358,-0.0094,0.2263,1098.6322,0.159346,-385.86683,-385.85875,-385.857806,-385.899974,30.867,-1898.431215605,-1910.248465093,-1920.917373111,-1769.974475724 -gdb_54372,CC(=O)C12C3CC1CN23,3.21248,1.37445,1.27364,2.384,76.99,-0.2397,-0.0215,0.2182,1068.1938,0.147581,-401.904413,-401.896398,-401.895454,-401.937639,30.038,-1773.410715008,-1784.379572328,-1794.455484341,-1651.382804832 -gdb_54373,CC(=O)C12C3CC1OC23,3.24001,1.33724,1.24227,2.2736,73.33,-0.2352,-0.0184,0.2168,1067.496,0.134882,-421.777986,-421.770097,-421.769153,-421.811052,29.554,-1706.3475731601,-1716.5069438701,-1725.989859878,-1590.9568256771 -gdb_54374,CC(=O)C12C3CN1CC23,3.1549,1.4068,1.28838,2.2031,77.08,-0.236,-0.0175,0.2185,1056.2416,0.147432,-401.894583,-401.886555,-401.885611,-401.927829,30.112,-1767.2423015381,-1778.203001241,-1788.278913254,-1645.226941542 -gdb_54375,NC(=O)C12C3CC1CC23,3.21349,1.35263,1.2668,3.4575,76.92,-0.2396,0.0267,0.2663,1065.5751,0.14906,-401.936892,-401.928966,-401.928022,-401.969628,30.572,-1793.791579819,-1804.81628544,-1814.892197453,-1671.456190233 -gdb_54376,NC(=O)C12C3CC1CN23,3.30667,1.40474,1.27821,2.3543,72.58,-0.242,0.0134,0.2554,1032.5443,0.137715,-417.97584,-417.968271,-417.967326,-418.008175,29.367,-1669.627629007,-1679.987175088,-1689.469463587,-1553.417982279 -gdb_54377,NC(=O)C12C3CC1OC23,3.35865,1.34084,1.25521,2.8643,69.27,-0.2365,0.0166,0.2531,1034.7999,0.124875,-437.847849,-437.840257,-437.839313,-437.880323,29.071,-1601.583063083,-1611.039623713,-1619.929543716,-1492.198204239 -gdb_54378,NC(=O)C12C3CN1CC23,3.25342,1.42602,1.31317,2.5236,72.98,-0.2391,0.0215,0.2605,1017.9207,0.13759,-417.967596,-417.959898,-417.958954,-418.00005,29.545,-1664.4544448111,-1674.733042231,-1684.215958239,-1548.319471654 -gdb_54379,[O-]C(=O)C12C3CC1[NH2+]C23,3.30768,1.35641,1.26765,4.538,69.03,-0.2453,0.0035,0.2488,1025.8461,0.125829,-437.848991,-437.841758,-437.840814,-437.881351,27.813,-1602.2996783611,-1611.981514722,-1620.871434725,-1492.843283491 -gdb_54380,CC(=O)C12CC(C)(C1)C2,3.77978,1.06681,0.9716,2.902,84.41,-0.2351,-0.0133,0.2217,1309.7812,0.180887,-387.073179,-387.063826,-387.062882,-387.108245,34.956,-2027.574450332,-2040.369986351,-2052.224886379,-1886.952820977 -gdb_54381,CC(=O)C12CC(C)(C1)O2,3.78307,1.12766,1.01943,2.2566,77.3,-0.244,-0.0218,0.2222,1236.5408,0.155934,-422.989545,-422.980278,-422.979334,-423.024417,34.153,-1838.7601297771,-1849.831898573,-1860.500806591,-1711.1317017761 -gdb_54382,CC(=O)C12CC(O)(C1)C2,3.82585,1.07744,0.98024,2.0015,76.86,-0.2419,-0.0168,0.2252,1245.8237,0.157437,-423.000054,-422.991025,-422.990081,-423.034585,33.727,-1845.354621858,-1856.5757377961,-1867.244645814,-1717.5122132881 -gdb_54383,CC12CC(C1)(C2)C(N)=O,3.93563,1.07149,0.97925,3.5395,80.69,-0.2356,0.0294,0.265,1274.8572,0.170488,-403.144725,-403.135399,-403.134455,-403.180043,34.69,-1923.8660379021,-1935.7893364111,-1947.051240434,-1789.7799147821 -gdb_54384,CC12CC(C1)([NH2+]2)C([O-])=O,3.93219,1.12086,1.02028,10.9386,74.34,-0.1902,0.0229,0.213,1202.3741,0.147576,-439.028975,-439.020446,-439.019502,-439.062811,31.973,-1714.8986383031,-1725.5443284881,-1735.620240501,-1592.997484945 -gdb_54385,CC12CC(C1)(O2)C(N)=O,3.95103,1.1355,1.03113,2.6262,73.41,-0.2449,0.0232,0.2681,1199.6693,0.14605,-439.063579,-439.054622,-439.053678,-439.09753,33.633,-1736.6129597391,-1746.990076072,-1757.065988085,-1614.7839699161 -gdb_54386,NC(=O)C12CC(O)(C1)C2,3.98717,1.08232,0.98748,2.1401,73.12,-0.2425,0.0261,0.2687,1211.2111,0.14713,-439.071613,-439.06269,-439.061746,-439.10596,33.42,-1741.6543670451,-1752.052818684,-1762.128730697,-1620.073870786 -gdb_54387,[NH3+]C12CC(C1)(C2)C([O-])=O,2.99696,0.58001,0.53199,1.8598,72.49,-0.2431,-0.0038,0.2393,2072.5662,0.140871,-439.047566,-439.034418,-439.033474,-439.096256,38.764,-1726.5646581221,-1734.3118842361,-1744.3877962491,-1613.9845234501 -gdb_54388,CC(=O)C12CC(C1)C2=O,2.58958,1.44471,1.2137,2.9676,74.04,-0.2425,-0.0266,0.2159,1082.121,0.134539,-421.814279,-421.805851,-421.804907,-421.848101,30.841,-1729.1217572971,-1738.9429006561,-1748.425816664,-1614.205406618 -gdb_54389,CC(=O)C12CC(N1)C2=O,2.60971,1.40223,1.25857,2.8203,71,-0.2499,-0.0368,0.2131,1063.846,0.12239,-437.841485,-437.833037,-437.832093,-437.875511,30.423,-1597.5895958071,-1606.509008733,-1615.398928736,-1489.1786309311 -gdb_54390,CC(=O)C12CC(O1)C2=O,2.63564,1.37329,1.29075,2.4537,67.76,-0.256,-0.0405,0.2155,1048.7704,0.109283,-457.720006,-457.711563,-457.710619,-457.754076,30.072,-1533.6313684911,-1541.6653662181,-1549.9622902161,-1431.985578144 -gdb_54391,NC(=O)C12CC(C1)C2=O,2.68086,1.57424,1.168,1.5075,69.59,-0.2423,-0.0038,0.2385,1043.0891,0.124854,-437.887766,-437.879745,-437.878801,-437.920981,30.026,-1626.631339836,-1635.818699105,-1644.708619108,-1517.711465161 -gdb_54392,NC(=O)C12CC(N1)C2=O,2.69337,1.38021,1.29618,3.6647,67.14,-0.2508,-0.0137,0.2371,1031.9577,0.112656,-453.914569,-453.906554,-453.905609,-453.947607,29.755,-1494.846292219,-1503.1482362891,-1511.444532778,-1392.1927224181 -gdb_54393,NC(=O)C12CC(O1)C2=O,2.71525,1.39058,1.29924,3.1561,63.7,-0.257,-0.0227,0.2343,1015.8792,0.099308,-473.792662,-473.784519,-473.783575,-473.826014,29.592,-1430.6194910511,-1437.952561225,-1445.656489218,-1334.900523209 -gdb_54394,CC(=O)C12CC(C1)C=C2,3.24738,1.3657,1.20855,2.6729,79.99,-0.2355,-0.0126,0.2228,1095.1146,0.158963,-385.876609,-385.868406,-385.867461,-385.910387,31.555,-1904.567626116,-1916.307691997,-1926.975972506,-1776.508726941 -gdb_54395,CC(=O)C12CC(N1)C=C2,3.28246,1.37107,1.25768,1.766,76.31,-0.2391,-0.0213,0.2178,1063.2209,0.147274,-401.90941,-401.901273,-401.900329,-401.943059,30.914,-1776.546377481,-1787.438678703,-1797.514590716,-1654.783903612 -gdb_54396,CC(=O)C12CC(O1)C=C2,3.34072,1.43609,1.2364,2.1167,72.39,-0.2424,-0.0248,0.2176,1041.3897,0.134474,-421.794512,-421.786529,-421.785585,-421.827673,30.324,-1716.7177868941,-1726.818171758,-1736.3010877661,-1601.3866527661 -gdb_54397,NC(=O)C12CC(C1)C=C2,3.35993,1.38742,1.21302,3.3743,76.28,-0.2343,0.0029,0.2372,1061.0741,0.148863,-401.948411,-401.94053,-401.939585,-401.98131,31.111,-1801.01985599,-1812.072799516,-1822.14808402,-1678.786750371 -gdb_54398,NC(=O)C12CC(N1)C=C2,3.39692,1.36097,1.29944,2.4696,72.63,-0.24,0.0006,0.2406,1026.8763,0.137735,-417.983774,-417.976126,-417.975182,-418.016239,30.107,-1674.606285413,-1684.916258283,-1694.399174291,-1558.478214855 -gdb_54399,NC(=O)C12CC(O1)C=C2,3.45026,1.45626,1.25504,2.5425,68.64,-0.2423,-0.0076,0.2347,1004.5851,0.124754,-437.86921,-437.861644,-437.8607,-437.901444,29.643,-1614.9872828321,-1624.460158696,-1633.350078699,-1505.4518218281 -gdb_54400,[O-]C(=O)C12CC([NH2+]1)C=C2,3.44174,1.47399,1.2552,9.5141,69.98,-0.2027,-0.0471,0.1556,993.3684,0.125678,-437.838903,-437.831773,-437.830829,-437.870705,27.959,-1595.9693675691,-1605.715837357,-1614.60575736,-1486.162822677 -gdb_54401,CC(=O)C12CC(C1)CC2,3.12954,1.30743,1.16548,2.7565,82.3,-0.2361,-0.0096,0.2265,1154.7189,0.183509,-387.107953,-387.099521,-387.098577,-387.141476,32.675,-2049.3954482981,-2062.768920106,-2074.623820134,-1907.805572556 -gdb_54402,CC(=O)C12CC(C1)CO2,3.19506,1.42304,1.17485,2.4133,75.66,-0.2443,-0.0183,0.226,1094.9708,0.158988,-423.025952,-423.017757,-423.016813,-423.05961,31.339,-1861.6058499401,-1873.3503083841,-1884.019216402,-1733.2156260131 -gdb_54403,CC(=O)C12CC(C1)OC2,3.22427,1.32133,1.17313,1.788,75.14,-0.2443,-0.02,0.2243,1108.6483,0.159202,-423.022665,-423.01445,-423.013506,-423.056063,31.288,-1859.5432278571,-1871.275136121,-1881.944044139,-1730.9898515901 -gdb_54404,CC(=O)C12CC(CC1)O2,3.21624,1.34569,1.21751,2.0936,75.02,-0.2431,-0.0183,0.2248,1099.3879,0.158918,-423.029923,-423.0216,-423.020655,-423.063748,31.54,-1864.0976881791,-1875.7618254711,-1886.43010598,-1735.812258255 -gdb_54405,NC(=O)C12CC(C1)CC2,3.23577,1.2966,1.19448,3.4529,78.58,-0.2365,0.0335,0.27,1120.7151,0.173261,-403.179621,-403.171299,-403.170355,-403.213056,32.333,-1945.763591966,-1958.316909511,-1969.578813534,-1810.495869399 -gdb_54406,NC(=O)C12CC(C1)CO2,3.30173,1.43891,1.19123,2.8179,71.92,-0.2442,0.027,0.2712,1058.3196,0.149153,-439.100818,-439.092949,-439.092005,-439.133527,30.766,-1759.98076739,-1771.040613515,-1781.116525528,-1637.3724113891 -gdb_54407,NC(=O)C12CC(C1)OC2,3.34264,1.32398,1.18904,3.8684,71.42,-0.2439,0.0224,0.2663,1075.4988,0.148969,-439.094603,-439.086525,-439.085581,-439.128019,30.945,-1756.0807989551,-1767.009495699,-1777.085407712,-1633.916091817 -gdb_54408,NC(=O)C12CC(CC1)O2,3.32465,1.38025,1.21916,2.6223,71.26,-0.2435,0.0247,0.2682,1062.7842,0.149112,-439.104636,-439.096678,-439.095734,-439.13742,30.941,-1762.3765967521,-1773.3805945761,-1783.456506589,-1639.815303926 -gdb_54409,[O-]C(=O)C12CC(C1)C[NH2+]2,3.27522,1.42144,1.20407,9.6664,72.14,-0.1992,0.0253,0.2245,1050.826,0.150034,-439.065409,-439.057975,-439.057031,-439.097678,29.087,-1737.7613012091,-1749.094113749,-1759.170025762,-1614.876841248 -gdb_54410,[O-]C(=O)C12CC(C1)[NH2+]C2,3.28653,1.38938,1.16101,14.1697,73.83,-0.1678,-0.0132,0.1546,1068.5287,0.150296,-439.038329,-439.030729,-439.029784,-439.070947,29.517,-1720.768357489,-1731.9970035351,-1742.072288039,-1598.102898169 -gdb_54411,[O-]C(=O)C12CC(CC1)[NH2+]2,3.31768,1.38512,1.19016,4.6707,70.96,-0.2594,0.0071,0.2665,1063.9393,0.150762,-439.103245,-439.095934,-439.094989,-439.135188,28.98,-1761.5037317331,-1772.91372788,-1782.989012384,-1638.414703838 -gdb_54412,[O-]C(=O)C12C[NH+](C1)CC2,3.34632,1.38682,1.15879,13.0378,72.96,-0.1743,-0.0014,0.1729,1070.2709,0.150409,-439.03848,-439.031012,-439.030068,-439.070964,28.997,-1720.863111348,-1732.174588582,-1742.250500595,-1598.113565822 -gdb_54413,CC(=O)C12CC1(C)CC2,2.41743,1.47567,1.15788,2.6651,84.59,-0.2338,-0.0102,0.2236,1172.2307,0.180982,-387.099546,-387.090148,-387.089204,-387.133608,35.47,-2044.119980135,-2056.887278249,-2068.742178277,-1902.868331744 -gdb_54414,CC(=O)C12CC1(C)CO2,2.44892,1.51915,1.19137,2.2226,77.49,-0.2376,-0.0198,0.2178,1121.7436,0.156542,-423.014644,-423.005363,-423.004419,-423.048833,34.099,-1854.509978168,-1865.572961838,-1876.241869856,-1726.45296152 -gdb_54415,CC(=O)C12CC1(C)OC2,2.5448,1.43259,1.17316,1.5985,77.35,-0.2387,-0.0177,0.221,1133.7957,0.156702,-423.016158,-423.006934,-423.00599,-423.050279,34.047,-1855.4600267941,-1866.558778477,-1877.227686495,-1727.360339534 -gdb_54416,CC(=O)C12CC1(O)CC2,2.48279,1.56201,1.21471,2.7691,77.54,-0.2261,-0.016,0.2101,1094.7464,0.157478,-423.024487,-423.015549,-423.014605,-423.058134,33.912,-1860.6865492551,-1871.9647685121,-1882.63367653,-1732.2894227291 -gdb_54417,CC(=O)C12CC1(O)CN2,2.50666,1.48141,1.18001,1.6142,74.95,-0.2116,-0.0166,0.1951,1104.6346,0.145557,-439.053768,-439.044586,-439.043642,-439.087985,33.855,-1730.4564689401,-1740.692395748,-1750.768307761,-1608.7943965111 -gdb_54418,CC(=O)C12CC1(O)CO2,2.53408,1.4884,1.1923,1.9432,71.21,-0.2316,-0.0201,0.2115,1084.9397,0.132693,-458.93542,-458.92632,-458.925375,-458.96955,33.058,-1668.4629723031,-1677.8618021051,-1687.344090604,-1553.4838707241 -gdb_54419,CC(=O)C12CCC1(C)N2,2.4586,1.49507,1.16916,2.6796,81.64,-0.226,-0.0214,0.2047,1147.1569,0.169578,-403.142055,-403.132788,-403.131844,-403.175961,34.699,-1922.1905888721,-1934.150910412,-1945.412814435,-1787.218423044 -gdb_54420,CC(=O)C12CCC1(C)O2,2.50141,1.46828,1.13975,2.519,77.47,-0.2471,-0.026,0.2212,1147.5095,0.156109,-423.023918,-423.014516,-423.013572,-423.058402,34.418,-1860.3294966341,-1871.3165517151,-1881.985459733,-1732.4575951411 -gdb_54421,CC12CC1(CC2)C(N)=O,2.47487,1.49901,1.16087,3.1567,80.67,-0.2379,0.0258,0.2637,1138.8188,0.170925,-403.170163,-403.161055,-403.160111,-403.203667,34.986,-1939.8286118441,-1951.8887073151,-1963.150611338,-1804.6041873981 -gdb_54422,CC12CC1(C[NH2+]2)C([O-])=O,2.48992,1.53999,1.22049,12.7976,73.7,-0.1789,-0.0126,0.1663,1071.3665,0.147733,-439.031735,-439.023187,-439.022243,-439.065002,32.12,-1716.6305631431,-1727.2643306571,-1737.34024267,-1594.372357164 -gdb_54423,CC12CC1(CO2)C(N)=O,2.60971,1.46106,1.17619,2.6913,73.31,-0.2392,0.0182,0.2574,1098.9528,0.14654,-439.086143,-439.077166,-439.076222,-439.119766,33.633,-1750.7720728151,-1761.136638968,-1771.212550981,-1628.7372600401 -gdb_54424,CC12CC1([NH2+]C2)C([O-])=O,2.47027,1.53083,1.22223,4.8631,72.84,-0.2519,0.0052,0.2571,1078.4597,0.148093,-439.09095,-439.082578,-439.081633,-439.123933,31.804,-1753.7885085781,-1764.5327176761,-1774.60800218,-1631.3520900431 -gdb_54425,CC12CC1(OC2)C(N)=O,2.49131,1.54275,1.20602,2.537,73.33,-0.239,0.0184,0.2575,1085.8966,0.14657,-439.08767,-439.078657,-439.077713,-439.12129,33.611,-1751.7302790581,-1762.0722548871,-1772.1481669001,-1629.693583756 -gdb_54426,CC12CCC1(N2)C(N)=O,2.51291,1.47007,1.179,3.0147,76.69,-0.2374,0.0192,0.2566,1121.4094,0.159466,-419.217174,-419.208225,-419.207281,-419.250637,34.105,-1820.7242660991,-1831.9949552481,-1842.6638632661,-1691.851487751 -gdb_54427,CC12CCC1(O2)C(N)=O,2.55479,1.48596,1.17717,2.5496,73.13,-0.2485,0.0089,0.2574,1104.8517,0.146425,-439.097728,-439.088844,-439.087899,-439.131104,33.655,-1758.0417645801,-1768.46468907,-1778.539973574,-1635.851957082 -gdb_54428,NC(=O)C12CC1(O)CC2,2.54452,1.58305,1.21688,4.0006,73.31,-0.2246,0.0197,0.2443,1062.2746,0.147431,-439.09556,-439.086932,-439.085987,-439.128551,33.386,-1756.681325068,-1767.264891862,-1777.340176366,-1634.249926605 -gdb_54429,NC(=O)C12CC1(O)CN2,2.55504,1.59848,1.21913,3.2306,69.51,-0.2155,0.0099,0.2254,1042.1404,0.136163,-455.12451,-455.116036,-455.115092,-455.157507,32.617,-1626.243539274,-1636.0345622011,-1645.517478209,-1510.193279832 -gdb_54430,NC(=O)C12CC1(O)CO2,2.52774,1.64296,1.2626,2.2937,65.95,-0.239,0.0109,0.2499,1009.8574,0.123127,-475.007772,-474.999294,-474.99835,-475.040883,32.035,-1565.260332127,-1574.160292274,-1583.050212277,-1456.019172844 -gdb_54431,[NH3+]C12CC1(CC2)C([O-])=O,2.51457,1.57702,1.18573,6.079,72.71,-0.2446,0.0199,0.2646,1072.4608,0.148939,-439.096372,-439.088257,-439.087313,-439.128832,31.795,-1757.1908623761,-1768.0963412871,-1778.1722533001,-1634.4262566341 -gdb_54432,[NH3+]C12CC1(NC2)C([O-])=O,2.49958,1.62545,1.2198,5.9626,69.54,-0.2263,0.0106,0.2368,1038.2185,0.137306,-455.127312,-455.11926,-455.118316,-455.159778,31.291,-1628.0018194921,-1638.0576512171,-1647.5405672251,-1511.6183527711 -gdb_54433,[NH3+]C12CC1(OC2)C([O-])=O,2.71125,1.22273,0.92389,7.0621,69.46,-0.24,-0.0616,0.1784,1234.0907,0.122748,-475.059468,-475.050432,-475.049488,-475.09427,32.605,-1597.7000373911,-1606.2498475161,-1615.1397675191,-1489.5199958271 -gdb_54434,CC(=O)C12CC(=O)C1N2,3.57375,1.17265,1.00264,2.5047,71.04,-0.2523,-0.0498,0.2026,1171.8579,0.122409,-437.880533,-437.872042,-437.871098,-437.914381,30.78,-1622.0925672391,-1630.9849972781,-1639.874917281,-1513.569905761 -gdb_54435,CC(=O)C12CC(=O)C1O2,3.73223,1.16422,0.99524,2.2492,67.48,-0.2584,-0.0576,0.2007,1161.8113,0.109215,-457.755309,-457.746863,-457.745919,-457.789059,30.328,-1555.7843187181,-1563.8164339181,-1572.1133579161,-1453.937725491 -gdb_54436,CC(=O)C12CC1C(=N)O2,3.32042,1.29107,1.04919,1.1867,72.42,-0.2588,-0.0405,0.2183,1133.173,0.122383,-437.878561,-437.8702,-437.869256,-437.912032,30.757,-1620.8551194911,-1629.8291257001,-1638.719045703,-1512.0958871201 -gdb_54437,CC(=O)C12CC1C(=O)C2,3.29809,1.19251,1.01028,2.1877,74.66,-0.2505,-0.0427,0.2079,1183.1131,0.134014,-421.841689,-421.833184,-421.83224,-421.875418,31.525,-1746.321778987,-1756.0946041531,-1765.577520161,-1631.3470699711 -gdb_54438,CC(=O)C12CC1C(=O)N2,3.46955,1.22935,1.01526,2.1124,70.87,-0.253,-0.038,0.215,1150.233,0.122944,-437.901085,-437.892772,-437.891828,-437.934412,30.743,-1634.9891322071,-1643.9932588481,-1652.883178851,-1526.1395385401 -gdb_54439,CC(=O)C12CC1C(=O)O2,3.33534,1.29286,1.05122,1.4252,66.94,-0.2683,-0.0484,0.2199,1110.7693,0.110342,-457.781519,-457.773314,-457.772369,-457.814939,29.725,-1572.2313296081,-1580.4146744771,-1588.710970966,-1470.1776584111 -gdb_54440,CC(=O)C12CN1C(=O)C2,3.51487,1.21017,1.0411,3.41,70.25,-0.2572,-0.0453,0.2119,1145.5462,0.122296,-437.8865,-437.878117,-437.877173,-437.919942,30.745,-1625.8369134421,-1634.797114453,-1643.6870344561,-1517.0594833101 -gdb_54441,NC(=O)C12CC(=O)C1N2,3.71302,1.18334,1.00816,3.6665,67.11,-0.2522,-0.0386,0.2136,1136.198,0.11261,-453.95389,-453.945802,-453.944858,-453.986919,30.122,-1519.520573608,-1527.776709521,-1536.073633519,-1416.861356226 -gdb_54442,NC(=O)C12CC(=O)C1O2,3.87423,1.17309,1.00242,3.3224,63.33,-0.2574,-0.0461,0.2113,1126.414,0.09932,-473.828073,-473.820009,-473.819065,-473.861085,29.743,-1452.8402122501,-1460.2228556351,-1467.9267836281,-1356.907891348 -gdb_54443,NC(=O)C12CC1C(=N)O2,3.47487,1.29261,1.06058,2.1706,68.4,-0.2598,-0.0104,0.2494,1100.1414,0.112361,-453.951402,-453.943318,-453.942374,-453.984283,30.302,-1517.959331216,-1526.2179771651,-1534.514901163,-1415.207242502 -gdb_54444,NC(=O)C12CC1C(=O)C2,3.47351,1.18302,1.01887,3.5609,70.8,-0.2483,-0.0254,0.223,1152.7773,0.123868,-437.912957,-437.90467,-437.903726,-437.946181,31.114,-1642.4389190551,-1651.4593609301,-1660.349280933,-1533.524691961 -gdb_54445,NC(=O)C12CC1C(=O)N2,3.38924,1.23655,1.05593,3.5954,66.82,-0.2502,-0.0155,0.2347,1112.3271,0.112229,-453.96245,-453.954197,-453.953253,-453.995739,30.777,-1524.8920506481,-1533.0446475761,-1541.341571574,-1422.3959856061 -gdb_54446,NC(=O)C12CC1C(=O)O2,3.48416,1.29559,1.06418,1.4101,63,-0.2687,-0.0238,0.2449,1077.0996,0.100368,-473.854737,-473.846837,-473.845893,-473.887534,29.234,-1469.5721122261,-1477.057667087,-1484.76159508,-1373.5048768891 -gdb_54447,NC(=O)C12CN1C(=O)C2,3.64298,1.18943,1.07636,2.1909,66.09,-0.2582,-0.0245,0.2337,1107.872,0.11238,-453.958666,-453.950648,-453.949704,-453.991684,29.983,-1522.517556592,-1530.817618135,-1539.114542133,-1419.8514366111 -gdb_54448,[O-]C(=O)C12CC1C(=[NH2+])N2,2.74665,1.56315,1.22886,9.1712,69.01,-0.2087,-0.0464,0.1623,1006.6617,0.111664,-453.909132,-453.90088,-453.899936,-453.942195,30.731,-1491.4345257861,-1499.5877502231,-1507.884674221,-1388.7966437101 -gdb_54449,[O-]C(=O)C12CN1C(=[NH2+])C2,3.70573,0.68486,0.58335,3.2656,68.93,-0.2179,-0.0804,0.1376,1753.6782,0.106576,-453.92131,-453.910938,-453.909994,-453.961303,33.59,-1499.0763303881,-1505.899235745,-1514.196159743,-1400.787085682 -gdb_54450,CC(=O)C12CC1C1CC21,3.26917,1.36966,1.11411,3.0717,80.53,-0.2183,-0.01,0.2082,1129.7117,0.158246,-385.844499,-385.836271,-385.835326,-385.877349,32.212,-1884.418312126,-1896.142690282,-1906.810970791,-1755.777084599 -gdb_54451,CC(=O)C12CC1C1CN21,3.22454,1.44369,1.15466,2.8493,76.98,-0.2297,-0.017,0.2127,1085.188,0.146413,-401.884163,-401.876015,-401.87507,-401.917032,31.335,-1760.7036577581,-1771.589056381,-1781.664340885,-1638.451726869 -gdb_54452,CC(=O)C12CC1C1NC21,3.3367,1.3729,1.12046,3.7977,77.02,-0.2177,-0.0114,0.2063,1105.0562,0.146648,-401.884037,-401.875923,-401.874979,-401.916891,31.423,-1760.624591624,-1771.531325553,-1781.607237566,-1638.3632481001 -gdb_54453,CC(=O)C12CC1C1OC21,3.37663,1.37287,1.12218,2.4541,72.8,-0.2386,-0.0187,0.2199,1085.6388,0.133868,-421.768161,-421.760118,-421.759174,-421.801044,30.675,-1700.1822972351,-1710.2450315591,-1719.727947567,-1584.676715605 -gdb_54454,CC(=O)C12CC1N1CC21,3.37544,1.37054,1.1162,2.4738,76.91,-0.2305,-0.0182,0.2124,1108.4638,0.146392,-401.881549,-401.873413,-401.872469,-401.914404,31.348,-1759.0633492321,-1769.9562779631,-1780.032189976,-1636.802633217 -gdb_54455,CC(=O)C12CN1C1CC21,3.42067,1.39417,1.14238,2.4398,76.47,-0.2332,-0.0236,0.2096,1097.9005,0.146546,-401.880777,-401.872684,-401.87174,-401.91347,31.334,-1758.5789122841,-1769.498823902,-1779.574735915,-1636.216539811 -gdb_54456,CC(=O)C12NC1C1CC21,3.41367,1.3707,1.12676,2.901,77.57,-0.2157,-0.022,0.1938,1105.8424,0.146828,-401.887233,-401.879161,-401.878217,-401.919896,31.274,-1762.630110388,-1773.563199695,-1783.639111708,-1640.248912645 -gdb_54457,CC(=O)C12NC1C1NC21,3.44983,1.37544,1.12661,4.1633,74.23,-0.2124,-0.0243,0.1881,1085.488,0.134894,-417.916042,-417.908043,-417.907099,-417.948701,30.651,-1632.103845825,-1642.193563036,-1651.676479044,-1516.0975120131 -gdb_54458,CC(=O)C12NC1C1OC21,3.49102,1.37516,1.12813,3.4448,69.98,-0.2324,-0.031,0.2014,1066.2603,0.122202,-437.800012,-437.792102,-437.791157,-437.832679,29.852,-1571.56491505,-1580.821927818,-1589.711220312,-1462.301165443 -gdb_54459,CC(=O)C12OC1C1CC21,3.55407,1.35635,1.13047,2.1564,73.11,-0.2392,-0.0296,0.2097,1094.9989,0.133677,-421.769178,-421.761057,-421.760113,-421.80214,30.79,-1700.8204738881,-1710.8342625101,-1720.317178518,-1585.3644654691 -gdb_54460,CC(=O)C12OC1C1NC21,3.60503,1.35999,1.13098,2.4792,69.66,-0.2318,-0.0319,0.1999,1074.8041,0.121852,-437.798873,-437.790851,-437.789907,-437.831797,30.098,-1570.8501822991,-1580.036914059,-1588.9268340621,-1461.747702505 -gdb_54461,CC(=O)C12OC1C1OC21,3.64883,1.3594,1.13243,2.6052,65.66,-0.2551,-0.0386,0.2165,1056.0408,0.10917,-457.681361,-457.673427,-457.672483,-457.714315,29.286,-1509.3812831861,-1517.734682994,-1526.0316069921,-1407.035192795 -gdb_54462,NC(=O)C12CC1C1CC21,3.4036,1.36805,1.12445,3.4185,76.24,-0.2175,0.0222,0.2397,1098.9964,0.148238,-401.914128,-401.906199,-401.905255,-401.94653,31.641,-1779.506964943,-1790.529788037,-1800.60570005,-1656.961987351 -gdb_54463,NC(=O)C12CC1C1CN21,3.35309,1.45776,1.17216,3.1569,72.84,-0.231,0.0177,0.2488,1048.4264,0.136513,-417.958239,-417.950439,-417.949495,-417.990439,30.708,-1658.582843098,-1668.7974346,-1678.280350608,-1542.288482655 -gdb_54464,NC(=O)C12CC1C1NC21,3.47479,1.37006,1.13174,3.953,72.84,-0.2169,0.0201,0.237,1074.4119,0.136643,-417.953494,-417.945718,-417.944774,-417.985816,30.824,-1655.605312893,-1665.834964611,-1675.317880619,-1539.387508548 -gdb_54465,NC(=O)C12CC1C1OC21,3.52085,1.3698,1.1333,2.6719,68.71,-0.2399,0.0123,0.2523,1054.9563,0.123888,-437.837722,-437.83002,-437.829076,-437.870063,30.081,-1595.22827944,-1604.6158140801,-1613.505734083,-1485.7599618991 -gdb_54466,NC(=O)C12CC1N1CC21,3.51995,1.36814,1.12661,3.467,72.71,-0.2296,0.014,0.2436,1077.8404,0.136366,-417.95109,-417.943225,-417.94228,-417.983505,30.835,-1654.0967812571,-1664.270584674,-1673.752873173,-1537.937335249 -gdb_54467,NC(=O)C12CN1C1CC21,3.47489,1.39029,1.18224,2.486,71.87,-0.2343,0.0122,0.2464,1058.2299,0.136553,-417.952316,-417.944603,-417.943658,-417.984572,30.536,-1654.866107291,-1665.135292076,-1674.617580575,-1538.606887352 -gdb_54468,NC(=O)C12NC1C1CC21,3.56339,1.37041,1.1334,3.3515,73.13,-0.2135,0.0104,0.2238,1075.7581,0.136697,-417.956925,-417.949101,-417.948157,-417.989193,30.867,-1657.758296272,-1667.957827558,-1677.440743566,-1541.506606441 -gdb_54469,NC(=O)C12NC1C1NC21,3.60452,1.3734,1.13311,4.4219,69.9,-0.2102,0.0068,0.217,1056.0065,0.124821,-433.985446,-433.977739,-433.976794,-434.017678,30.172,-1527.051309117,-1536.435078703,-1545.324371197,-1417.154402929 -gdb_54470,NC(=O)C12NC1C1OC21,3.65344,1.37308,1.13448,3.744,65.73,-0.2297,-0.0002,0.2296,1036.634,0.1121,-453.869587,-453.861953,-453.861009,-453.901834,29.407,-1466.619682381,-1475.16070738,-1483.457631378,-1363.469752961 -gdb_54471,NC(=O)C12OC1C1CC21,3.6088,1.36385,1.13639,4.1437,68.88,-0.2397,-0.0006,0.2392,1064.5941,0.12362,-437.833883,-437.8261,-437.825155,-437.866434,30.254,-1592.819272389,-1602.1559788,-1611.045271294,-1483.482731738 -gdb_54472,NC(=O)C12OC1C1NC21,3.68797,1.37422,1.14776,1.9401,65.34,-0.2307,-0.0009,0.2298,1038.3919,0.112018,-453.871071,-453.863461,-453.862517,-453.90324,29.466,-1467.550905737,-1476.106990952,-1484.40391495,-1364.352030615 -gdb_54473,NC(=O)C12OC1C1OC21,3.73519,1.37382,1.14976,2.6478,61.42,-0.2566,-0.0084,0.2482,1019.363,0.099327,-473.753637,-473.746111,-473.745167,-473.785811,28.674,-1406.1309523261,-1413.851195553,-1421.555123546,-1309.672778882 -gdb_54474,CC(=O)C12CC1C=CC2,3.0827,1.40804,1.11855,2.6904,80.93,-0.2353,-0.0116,0.2238,1125.4317,0.159268,-385.91493,-385.906723,-385.905779,-385.947866,31.907,-1928.6143985051,-1940.35195435,-1951.020862368,-1800.027136752 -gdb_54475,CC(=O)C12CC1N=CN2,3.17484,1.46398,1.15629,3.7974,74.45,-0.2281,-0.0221,0.2059,1063.0562,0.135597,-418.024213,-418.015859,-418.014914,-418.057228,31.295,-1699.982121864,-1709.84907338,-1719.331361879,-1584.1991812561 -gdb_54476,CC(=O)C12CC1N=CO2,3.22455,1.4982,1.17525,2.0986,69.76,-0.2499,-0.0265,0.2234,1035.9174,0.123624,-437.903859,-437.895968,-437.895024,-437.936635,29.398,-1636.7298421731,-1645.9987776121,-1654.888697615,-1527.5344910471 -gdb_54477,CC(=O)C12CC=CC1N2,3.24343,1.39852,1.12016,2.5697,77.3,-0.2343,-0.0177,0.2166,1107.3383,0.147693,-401.957935,-401.949736,-401.948791,-401.990961,31.194,-1806.9962517061,-1817.84964737,-1827.924931874,-1684.8428397301 -gdb_54478,CC(=O)C12CC=CC1O2,3.32696,1.4002,1.12428,1.8154,73.62,-0.2463,-0.027,0.2193,1091.104,0.134601,-421.838144,-421.829995,-421.829051,-421.871106,30.654,-1744.0972595821,-1754.0934779521,-1763.57639396,-1628.641251163 -gdb_54479,CC(=O)C12CN1C=NC2,3.21684,1.45007,1.15716,3.1615,72.65,-0.2506,-0.0303,0.2204,1065.7285,0.13595,-418.00909,-418.001047,-418.000103,-418.042038,30.082,-1690.4923032571,-1700.5544100721,-1710.03732608,-1574.667319546 -gdb_54480,NC(=O)C12CC1C=CC2,3.20996,1.41281,1.12951,3.3019,76.95,-0.2355,0.0126,0.2481,1092.0286,0.149054,-401.985738,-401.977733,-401.976789,-402.018225,31.514,-1824.4428844331,-1835.418016843,-1845.493928856,-1701.951245106 -gdb_54481,NC(=O)C12CC1N=CN2,3.34694,1.44636,1.16428,4.4094,69.9,-0.2345,0.0068,0.2412,1035.5061,0.12642,-434.091186,-434.083579,-434.082635,-434.123316,29.677,-1593.404110777,-1602.850631263,-1611.740551266,-1483.443198671 -gdb_54482,NC(=O)C12CC1N=CO2,3.35381,1.50636,1.1874,3.1158,65.52,-0.251,-0.0007,0.2503,1002.8748,0.113523,-453.976019,-453.968351,-453.967407,-454.008321,28.982,-1533.4067202691,-1541.926409962,-1550.22333396,-1430.291303844 -gdb_54483,NC(=O)C12CC=CC1N2,3.33414,1.4144,1.13934,2.8383,73.42,-0.2351,-0.0017,0.2334,1069.1824,0.137982,-418.032604,-418.024875,-418.023931,-418.064781,30.382,-1705.247549883,-1715.506694524,-1724.989610532,-1588.938756733 -gdb_54484,NC(=O)C12CC=CC1O2,3.41667,1.4154,1.14373,2.0261,69.6,-0.2466,-0.0089,0.2377,1053.4649,0.124817,-437.912153,-437.904448,-437.903504,-437.94432,29.941,-1641.934401819,-1651.3200539321,-1660.209973935,-1532.3568977121 -gdb_54485,NC(=O)C12CN1C=NC2,3.29454,1.45045,1.19646,3.26,68.74,-0.2492,-0.009,0.2402,1025.5253,0.12623,-434.082478,-434.074895,-434.07395,-434.114667,29.201,-1587.939762405,-1597.401343107,-1606.290635601,-1478.01587333 -gdb_54486,[O-]C(=O)C12CC1[NH+]=CN2,3.31518,1.49898,1.17797,5.8981,65.69,-0.2393,0.0003,0.2396,1005.1011,0.114179,-453.980679,-453.973278,-453.972334,-454.01266,28.268,-1536.3309122091,-1545.0181468051,-1553.315070803,-1433.0140653951 -gdb_54487,[O-]C(=O)C12CN1C=[NH+]C2,3.24284,1.51561,1.19631,12.0429,73.81,-0.1965,-0.0955,0.101,999.1273,0.112799,-453.91087,-453.903384,-453.90244,-453.943063,28.218,-1492.525136428,-1501.1590327591,-1509.455956757,-1389.341321522 -gdb_54488,CC(=O)C12CC1CC2=O,2.49092,1.62034,1.09819,1.9703,74.62,-0.2434,-0.0264,0.217,1097.3676,0.133916,-421.844614,-421.835926,-421.834982,-421.878817,31.594,-1748.157242812,-1757.815233831,-1767.298149839,-1633.4799730621 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-gdb_54493,CC(=O)C12NC1CC2=O,2.55314,1.61603,1.10081,2.2793,71.39,-0.2514,-0.0397,0.2116,1078.3835,0.122374,-437.879523,-437.871,-437.870056,-437.913204,30.828,-1621.4587831491,-1630.3311329,-1639.221052903,-1512.831327668 -gdb_54494,CC(=O)C12OC1CC2=O,2.5975,1.59463,1.09651,2.7492,67.05,-0.2509,-0.0485,0.2024,1070.3604,0.109164,-457.752007,-457.74347,-457.742526,-457.786156,30.3,-1553.7122840001,-1561.687295881,-1569.984219879,-1452.116066864 -gdb_54495,NC(=O)C12CC1CC2=O,2.56862,1.66523,1.11917,1.7062,70.81,-0.2465,-0.0229,0.2235,1055.5709,0.124375,-437.919944,-437.911817,-437.910873,-437.952774,30.685,-1646.823324438,-1655.944167753,-1664.834087756,-1537.661858798 -gdb_54496,NC(=O)C12CC1NC2=O,2.64017,1.63661,1.13074,1.8836,66.63,-0.2502,-0.007,0.2432,1033.7599,0.113223,-453.975783,-453.967774,-453.96683,-454.008522,30.049,-1533.258628145,-1541.564337269,-1549.861261267,-1430.4174331531 -gdb_54497,NC(=O)C12CC1OC2=N,2.67564,1.64788,1.1237,1.4036,67.43,-0.2555,-0.0005,0.255,1034.0934,0.112927,-453.953468,-453.945575,-453.944631,-453.986057,29.832,-1519.25576481,-1527.634264978,-1535.931188976,-1416.3204434681 -gdb_54498,NC(=O)C12CC1OC2=O,2.7014,1.63968,1.12308,0.6606,62.34,-0.2645,-0.0167,0.2478,1018.0889,0.10074,-473.854944,-473.847117,-473.846172,-473.887603,28.936,-1469.702006589,-1477.2333696071,-1484.9366700911,-1373.54817501 -gdb_54499,NC(=O)C12CN1CC2=O,2.60064,1.57827,1.16047,4.7401,67.06,-0.2509,-0.0319,0.219,1041.768,0.1123,-453.945248,-453.937177,-453.936233,-453.97826,29.982,-1514.09764083,-1522.3644443961,-1530.661368394,-1411.427755795 -gdb_54500,NC(=O)C12NC1CC2=O,2.63004,1.67119,1.11777,1.6144,67.47,-0.2516,-0.0308,0.2208,1036.7774,0.112743,-453.954377,-453.946362,-453.945417,-453.987084,29.979,-1519.826170491,-1528.1281145611,-1536.42441105,-1416.964895211 -gdb_54501,NC(=O)C12OC1CC2=O,2.67207,1.64075,1.11585,2.4945,63.31,-0.252,-0.0464,0.2056,1029.4601,0.099546,-473.826905,-473.818867,-473.817923,-473.859873,29.49,-1452.1072817381,-1459.506240357,-1467.21016835,-1356.14735044 -gdb_54502,[O-]C(=O)C12CC1NC2=[NH2+],2.60955,1.69109,1.14495,5.6383,67.78,-0.2648,-0.011,0.2539,1021.9273,0.113564,-453.951476,-453.9439,-453.942956,-453.983737,28.801,-1518.0057668821,-1526.583187403,-1534.880111401,-1414.8646225881 -gdb_54503,CC(=O)C12CC1CC=C2,3.05681,1.40015,1.11677,2.7087,81.63,-0.2306,-0.0089,0.2217,1134.0015,0.159056,-385.916081,-385.907754,-385.90681,-385.949192,32.066,-1929.3366613641,-1940.998916129,-1951.667824147,-1800.859213686 -gdb_54504,CC(=O)C12CC1NC=N2,3.19419,1.46685,1.15378,3.5681,73.81,-0.2241,-0.0089,0.2151,1066.0139,0.135824,-418.027081,-418.018852,-418.017908,-418.060091,31.025,-1701.7818176761,-1711.7272078171,-1721.210123825,-1585.995739523 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-gdb_54513,NC(=O)C12NC1CC=C2,3.27828,1.41971,1.13501,3.7224,74.3,-0.2391,-0.0019,0.2372,1076.0774,0.137824,-418.028281,-418.020464,-418.01952,-418.060538,30.568,-1702.534828476,-1712.738752325,-1722.221668333,-1586.276236046 -gdb_54514,NC(=O)C12OC1CC=C2,3.40864,1.40838,1.13187,2.5486,69.84,-0.2469,-0.0086,0.2383,1064.9108,0.124788,-437.910824,-437.903104,-437.90216,-437.94305,29.952,-1641.100442358,-1650.476681836,-1659.366601839,-1531.559961282 -gdb_54515,[O-]C(=O)C12CC1NC=[NH+]2,3.31515,1.49899,1.17798,5.8979,65.69,-0.2393,0.0003,0.2396,1005.0972,0.114179,-453.980679,-453.973278,-453.972334,-454.01266,28.268,-1536.3309122091,-1545.0181468051,-1553.315070803,-1433.0140653951 -gdb_54516,CC(=O)C12CC1CCC2,2.99476,1.32077,1.07396,2.8856,82.87,-0.2373,-0.0068,0.2305,1198.669,0.18333,-387.124623,-387.116005,-387.115061,-387.158046,33.43,-2059.856023328,-2073.112778462,-2084.96767849,-1918.203396686 -gdb_54517,CC(=O)C12CC1CCO2,3.00872,1.41276,1.12847,2.8796,76.17,-0.2363,-0.0114,0.2248,1127.7216,0.158732,-423.042706,-423.034181,-423.033237,-423.076099,32.171,-1872.1191357261,-1883.6565162,-1894.325424218,-1743.5626219141 -gdb_54518,CC(=O)C12CC1COC2,3.10844,1.33785,1.08709,1.4533,75.95,-0.246,-0.0166,0.2293,1146.6721,0.159274,-423.042402,-423.033992,-423.033048,-423.075755,31.775,-1871.9283729901,-1883.537916999,-1894.206825017,-1743.346758818 -gdb_54519,CC(=O)C12CC1OCC2,3.09702,1.33567,1.09159,3.0041,75.95,-0.2379,-0.0109,0.227,1147.7247,0.159161,-423.039399,-423.031004,-423.030059,-423.072636,31.958,-1870.0439634631,-1881.6629201071,-1892.331200616,-1741.3895582471 -gdb_54520,CC(=O)C12CC1OCO2,3.13076,1.42674,1.14239,2.0363,69.14,-0.2425,-0.0183,0.2242,1079.4523,0.134432,-458.959419,-458.951112,-458.950168,-458.992662,30.711,-1683.5225607941,-1693.4190052331,-1702.9019212411,-1567.9868587321 -gdb_54521,CC(=O)C12CCCC1N2,3.13137,1.3134,1.07767,2.8305,79.08,-0.2336,-0.0111,0.2226,1180.4817,0.171691,-403.167964,-403.159333,-403.158389,-403.201545,32.747,-1938.4487195531,-1950.808136817,-1962.07004084,-1803.2726133 -gdb_54522,CC(=O)C12CCCC1O2,3.2243,1.31626,1.0836,2.1411,75.62,-0.2449,-0.022,0.2229,1162.3278,0.158711,-423.052019,-423.043447,-423.042503,-423.085494,32.162,-1877.963127043,-1889.471014594,-1900.139922612,-1749.458068969 -gdb_54523,CC(=O)C12CN1CCC2,3.05747,1.35946,1.10131,2.6703,79.13,-0.2339,-0.014,0.2198,1162.0792,0.171362,-403.160296,-403.151725,-403.150781,-403.193658,32.747,-1933.6369805411,-1946.034048345,-1957.295952368,-1798.3234498171 -gdb_54524,CC(=O)C12COCC1N2,3.27712,1.32831,1.08981,2.2638,72.07,-0.2418,-0.0217,0.2201,1128.8942,0.147802,-439.08572,-439.077339,-439.076395,-439.119277,30.979,-1750.5066365081,-1761.2451980251,-1771.321110038,-1628.4304081391 -gdb_54525,CC(=O)C12COCC1O2,3.33729,1.33179,1.09132,2.403,68.82,-0.2503,-0.0333,0.217,1114.8453,0.13452,-458.964277,-458.955897,-458.954953,-458.997748,30.515,-1686.5709995161,-1696.4216357981,-1705.904551806,-1571.1783695061 -gdb_54526,NC(=O)C12CC1CCC2,3.1023,1.32956,1.08407,3.4482,79.03,-0.2402,0.0324,0.2726,1163.8638,0.173291,-403.195829,-403.187473,-403.186528,-403.228642,32.957,-1955.934257838,-1968.466240077,-1979.727516591,-1820.276224673 -gdb_54527,NC(=O)C12CC1CCO2,3.11455,1.42322,1.14151,3.2541,72.07,-0.2368,0.0322,0.269,1092.8794,0.148719,-439.116079,-439.107781,-439.106837,-439.149018,31.697,-1769.5571822391,-1780.347827003,-1790.423739016,-1647.0931533081 -gdb_54528,NC(=O)C12CC1COC2,3.22193,1.34529,1.0984,2.276,72.11,-0.2486,0.0227,0.2714,1112.2333,0.149059,-439.113356,-439.105126,-439.104181,-439.146284,31.421,-1767.8484752321,-1778.681790608,-1788.757075112,-1645.377543702 -gdb_54529,NC(=O)C12CC1OCC2,3.22117,1.34336,1.09751,4.0209,71.86,-0.2377,0.0271,0.2648,1114.9632,0.149007,-439.110001,-439.101835,-439.100891,-439.142745,31.53,-1765.7431825371,-1776.616658489,-1786.692570502,-1643.156789351 -gdb_54530,NC(=O)C12CC1OCO2,3.25135,1.43514,1.15277,2.7445,64.91,-0.2417,0.0251,0.2668,1046.1624,0.124394,-475.032182,-475.024104,-475.02316,-475.064965,30.254,-1580.577826817,-1589.728790564,-1598.618710567,-1471.130844582 -gdb_54531,NC(=O)C12CCCC1N2,3.21182,1.32387,1.09929,2.9987,75.18,-0.2342,0.0291,0.2632,1141.2707,0.161922,-419.242696,-419.234523,-419.233578,-419.275414,31.973,-1836.7395507971,-1848.49718693,-1859.165467439,-1707.399278244 -gdb_54532,NC(=O)C12CCCC1O2,3.30752,1.32559,1.10469,2.2864,71.6,-0.2452,0.0177,0.2629,1124.0334,0.148883,-439.126117,-439.117972,-439.117027,-439.15883,31.467,-1775.8561175811,-1786.7427712221,-1796.818055726,-1653.2502716161 -gdb_54533,NC(=O)C12CN1CCC2,3.13546,1.36819,1.13051,2.9794,75.04,-0.2344,0.0262,0.2606,1120.8859,0.161634,-419.23419,-419.226072,-419.225127,-419.26682,31.856,-1831.401959243,-1843.194108371,-1853.86238888,-1702.006465898 -gdb_54534,NC(=O)C12COCC1N2,3.3637,1.33917,1.11174,2.767,68.25,-0.2423,0.0184,0.2607,1089.8495,0.138134,-455.160379,-455.152494,-455.151549,-455.192914,30.173,-1648.751659595,-1658.912285323,-1668.394573822,-1532.411490995 -gdb_54535,NC(=O)C12COCC1O2,3.42245,1.34308,1.11204,2.8845,64.88,-0.2504,0.0061,0.2565,1076.5717,0.124747,-475.038394,-475.030459,-475.029515,-475.071032,29.806,-1584.475912725,-1593.716610259,-1602.606530262,-1474.937941685 -gdb_54536,[O-]C(=O)C12CC1CC[NH2+]2,2.93128,1.45199,1.14527,5.3606,71.32,-0.2467,0.0187,0.2654,1087.1481,0.15021,-439.117466,-439.109755,-439.108811,-439.149881,29.891,-1770.4275372221,-1781.5865297691,-1791.662441782,-1647.634693575 -gdb_54537,[O-]C(=O)C12CC1C[NH2+]C2,2.89264,1.46178,1.18435,4.9894,71.5,-0.2469,0.0129,0.2599,1068.6303,0.150043,-439.1033,-439.0955,-439.094555,-439.136039,29.993,-1761.5382447281,-1772.641388974,-1782.716673478,-1638.948713997 -gdb_54538,[O-]C(=O)C12CC1[NH2+]CC2,3.11311,1.3625,1.11949,14.3027,72.65,-0.1691,-0.0175,0.1516,1102.8309,0.150391,-439.047551,-439.03971,-439.038765,-439.080286,30.028,-1726.5552454871,-1737.632661864,-1747.707946368,-1603.9632047201 -gdb_54539,[O-]C(=O)C12C[NH2+]CC1N2,3.05741,1.38451,1.1603,5.9051,67.97,-0.2463,0.0062,0.2525,1072.9176,0.138072,-455.138885,-455.131021,-455.130077,-455.171981,29.522,-1635.2639811491,-1645.4377845661,-1654.920700574,-1519.275845098 -gdb_54540,[O-]C(=O)C12C[NH2+]CC1O2,3.38783,1.33761,1.09259,3.7473,64.27,-0.2478,-0.0121,0.2356,1083.7389,0.125347,-475.028508,-475.02073,-475.019786,-475.061549,29.178,-1578.2723587511,-1587.6115751981,-1596.501495201,-1468.9872738381 -gdb_54541,CC(=O)C12CC3C(C1)C23,3.31606,1.33103,1.27507,2.5618,78.96,-0.2379,-0.0109,0.227,1081.1401,0.15873,-385.860517,-385.852292,-385.851348,-385.894434,31.184,-1894.4697512881,-1906.196011971,-1916.864919989,-1766.498075864 -gdb_54542,CC(=O)C12CC3C(C1)N23,3.28238,1.42476,1.28076,2.2523,75.13,-0.2432,-0.0216,0.2216,1042.5558,0.147317,-401.910486,-401.902454,-401.90151,-401.943909,30.237,-1777.2215771651,-1788.179766832,-1798.255678845,-1655.317286262 -gdb_54543,CC(=O)C12CC3C(O1)C23,3.39934,1.47844,1.23576,2.1281,71.83,-0.2399,-0.0278,0.2121,1029.9461,0.134316,-421.774797,-421.766915,-421.765971,-421.808096,29.86,-1704.346446959,-1714.5102102321,-1723.99312624,-1589.1019090731 -gdb_54544,CC(=O)C12CC3C1N3C2,3.4143,1.32666,1.26575,2.5006,75.43,-0.2388,-0.019,0.2199,1064.8064,0.147053,-401.897754,-401.889648,-401.888704,-401.931486,30.269,-1769.2321325771,-1780.1438865781,-1790.219798591,-1647.521741955 -gdb_54545,NC(=O)C12CC3C(C1)C23,3.40039,1.43173,1.21504,3.2707,75.33,-0.2407,0.0229,0.2636,1048.7504,0.148637,-401.931531,-401.923578,-401.922634,-401.964779,30.793,-1790.42750407,-1801.435266948,-1811.511178961,-1668.413399092 -gdb_54546,NC(=O)C12CC3C(C1)N23,3.40528,1.40174,1.3421,2.5657,71.47,-0.2415,0.0266,0.2681,1004.4772,0.137643,-417.985788,-417.978152,-417.977208,-418.018329,29.511,-1675.8700885391,-1686.187591517,-1695.670507525,-1559.789708665 -gdb_54547,NC(=O)C12CC3C(O1)C23,3.50505,1.50385,1.253,2.672,68.04,-0.2411,0.0126,0.2538,992.6151,0.124576,-437.84954,-437.842052,-437.841108,-437.88177,29.206,-1602.644180802,-1612.166002368,-1621.055922371,-1493.1062097621 -gdb_54548,NC(=O)C12CC3C1N3C2,3.50506,1.41248,1.21876,2.768,71.48,-0.2369,0.0146,0.2514,1031.6271,0.136842,-417.96876,-417.960824,-417.95988,-418.002311,29.951,-1665.184865287,-1675.314115565,-1684.797031573,-1549.738269503 -gdb_54549,[O-]C(=O)C12CC3C([NH2+]1)C23,3.4723,1.49592,1.23989,4.6793,67.78,-0.2537,-0.0019,0.2518,992.559,0.126197,-437.853504,-437.846602,-437.845658,-437.885071,27.287,-1605.1316264781,-1615.0211683181,-1623.911088321,-1495.177616971 -gdb_54550,CC(=O)C12CC3C1CC23,2.98708,1.55707,1.21001,2.5942,80.39,-0.2353,-0.0177,0.2176,1071.0501,0.158582,-385.835819,-385.827743,-385.826799,-385.869165,30.881,-1878.9715340061,-1890.79129353,-1901.460201548,-1750.641550943 -gdb_54551,CC(=O)C12CC3C1CN23,3.01874,1.5495,1.29353,2.1777,76.53,-0.2416,-0.0293,0.2123,1030.707,0.146806,-401.865995,-401.858009,-401.857065,-401.899227,30.201,-1749.3030742461,-1760.290129327,-1770.36604134,-1627.278929124 -gdb_54552,CC(=O)C12CC3C1OC23,2.9933,1.60169,1.19982,1.8234,72.68,-0.2338,-0.0239,0.2099,1029.6916,0.134248,-421.748603,-421.740718,-421.739774,-421.781533,29.717,-1687.9094762131,-1698.0713569591,-1707.554272967,-1572.4333875061 -gdb_54553,CC(=O)C12CN3C1CC23,3.10007,1.53692,1.18952,1.9209,76.28,-0.2229,-0.0279,0.195,1060.9858,0.146691,-401.865724,-401.857677,-401.856732,-401.8996,30.239,-1749.1330193071,-1760.081796339,-1770.157080843,-1627.512989981 -gdb_54554,CC(=O)C12NC3C1NC23,3.00126,1.61551,1.21942,3.4413,73.25,-0.2342,-0.0231,0.2111,1021.1169,0.135687,-417.903188,-417.895403,-417.894458,-417.935892,29.505,-1624.037845139,-1634.261849276,-1643.744137775,-1508.059749232 -gdb_54555,CC(=O)C12NC3C1OC23,3.0307,1.61085,1.21347,1.9574,69.16,-0.2388,-0.0309,0.2079,1007.3711,0.122533,-437.779575,-437.771821,-437.770877,-437.812284,29.1,-1558.7405136171,-1568.0954177891,-1576.985337792,-1449.503119388 -gdb_54556,CC(=O)C12OC3C1CC23,3.09134,1.59905,1.21687,1.6823,72.96,-0.2444,-0.0288,0.2156,1029.5475,0.134031,-421.750668,-421.74272,-421.741775,-421.784044,29.783,-1689.2052822981,-1699.3276299771,-1708.809918476,-1574.0090626051 -gdb_54557,CC(=O)C12OC3C1NC23,3.15,1.5733,1.21098,3.0421,69.6,-0.2348,-0.0307,0.2041,1018.2536,0.122196,-437.777898,-437.770025,-437.76908,-437.811558,29.18,-1557.6881810241,-1566.968411625,-1575.857704119,-1449.047547854 -gdb_54558,CC(=O)C12OC3C1OC23,3.20003,1.56134,1.19627,2.598,65.67,-0.2417,-0.0383,0.2034,1008.1242,0.108958,-457.654277,-457.646405,-457.645461,-457.688794,28.751,-1492.3858294301,-1500.7781347961,-1509.0750587941,-1391.020535606 -gdb_54559,NC(=O)C12CC3C1CC23,3.06387,1.60182,1.20916,3.3631,76.82,-0.2368,0.0227,0.2595,1035.6747,0.148299,-401.90836,-401.900325,-401.899381,-401.941755,30.586,-1775.887493031,-1786.843800171,-1796.919712184,-1653.965631876 -gdb_54560,NC(=O)C12CC3C1CN23,3.0985,1.52519,1.34897,2.308,72.83,-0.2436,0.0185,0.2621,992.2332,0.137029,-417.940782,-417.933221,-417.932277,-417.973111,29.439,-1647.6284184851,-1657.992984638,-1667.475900646,-1531.415006703 -gdb_54561,NC(=O)C12CC3C1OC23,3.1089,1.63811,1.21999,2.1909,68.62,-0.2364,0.0151,0.2515,990.4044,0.124413,-437.823212,-437.815694,-437.81475,-437.855778,28.988,-1586.1231238501,-1595.6261201461,-1604.516040149,-1476.795995834 -gdb_54562,NC(=O)C12CN3C1CC23,3.17062,1.57235,1.20053,3.1127,72.77,-0.2241,0.0134,0.2375,1023.1778,0.136555,-417.93848,-417.930577,-417.929633,-417.97158,29.895,-1646.1838927671,-1656.333850842,-1665.81676685,-1530.454290424 -gdb_54563,NC(=O)C12NC3C1NC23,3.10966,1.65749,1.23922,4.389,69.32,-0.2366,0.0162,0.2528,981.1334,0.125919,-433.977387,-433.970038,-433.969094,-434.009428,28.693,-1521.994214086,-1531.602631894,-1540.492551897,-1411.977453679 -gdb_54564,NC(=O)C12NC3C1OC23,3.2009,1.5717,1.22123,3.9621,65.52,-0.2376,0.0055,0.243,986.0327,0.1126,-453.851196,-453.843757,-453.842812,-453.883531,28.443,-1455.079164362,-1463.742553616,-1472.038850105,-1351.984455734 -gdb_54565,NC(=O)C12OC3C1CC23,3.15174,1.63199,1.23609,2.0575,69.05,-0.2451,0.0143,0.2594,991.2139,0.124169,-437.824665,-437.817039,-437.816095,-437.857193,29.245,-1587.034894427,-1596.4701197511,-1605.360039754,-1477.683921069 -gdb_54566,NC(=O)C12OC3C1NC23,3.22436,1.60727,1.22275,3.5766,65.8,-0.2347,0.0111,0.2458,981.633,0.112251,-453.851527,-453.843937,-453.842993,-453.88458,28.677,-1455.286869841,-1463.855505236,-1472.152429234,-1352.642712675 -gdb_54567,NC(=O)C12OC3C1OC23,3.26802,1.59236,1.21301,3.5551,61.83,-0.2432,0.0028,0.246,970.3807,0.099137,-473.727949,-473.720424,-473.71948,-473.76084,28.205,-1390.0115011341,-1397.73237187,-1405.436299863,-1294.003251643 -gdb_54568,[O-]C(=O)C12CC3C1[NH2+]C23,3.0981,1.67666,1.24744,5.608,68.87,-0.2532,0.0069,0.2601,974.003,0.125961,-437.82643,-437.819576,-437.818632,-437.857853,27.011,-1588.1424478121,-1598.062110084,-1606.952030087,-1478.098077009 -gdb_54569,[O-]C(=O)C12[NH2+]C3C1CC23,3.08434,1.64061,1.23607,10.0632,70.28,-0.1965,0.0157,0.2121,985.958,0.125584,-437.793304,-437.786035,-437.785091,-437.825652,27.648,-1567.355584678,-1577.0148307151,-1585.904750718,-1457.8916597 -gdb_54570,CC(=O)C12CC3CC1C23,3.54725,1.35138,1.13506,2.7855,80.37,-0.2358,-0.0093,0.2265,1118.9641,0.159077,-385.865695,-385.857644,-385.8567,-385.898712,31.005,-1897.7189928901,-1909.554440139,-1920.223348157,-1769.182559366 -gdb_54571,CC(=O)C12CC3CC1N23,3.65085,1.37451,1.14349,3.8007,76.42,-0.2415,-0.024,0.2175,1094.9919,0.147563,-401.911445,-401.903532,-401.902588,-401.944307,30.094,-1777.8233582961,-1788.856221534,-1798.932133547,-1655.567034844 -gdb_54572,CC(=O)C12CC3CN1C23,3.54774,1.39983,1.15712,2.9439,76.65,-0.24,-0.0176,0.2224,1083.505,0.147292,-401.903315,-401.895349,-401.894405,-401.936319,30.18,-1772.7217101261,-1783.721315387,-1793.7972274,-1650.5544929521 -gdb_54573,CC(=O)C12CC3OC1C23,3.63079,1.346,1.15287,2.5918,73.05,-0.2391,-0.016,0.2231,1076.4844,0.134622,-421.778271,-421.770392,-421.769448,-421.811183,29.738,-1706.5264132251,-1716.6920590251,-1726.174975033,-1591.0390293561 -gdb_54574,CC(=O)C12CN3CC1C23,3.66828,1.35044,1.13666,1.7774,76.46,-0.2288,-0.0184,0.2104,1097.853,0.147308,-401.891064,-401.883095,-401.882151,-401.924147,30.188,-1765.034097367,-1776.031820101,-1786.107732114,-1642.916453404 -gdb_54575,CC(=O)C12OC3CC1C23,3.62729,1.40554,1.17911,2.2596,73.3,-0.2404,-0.0196,0.2209,1061.565,0.134494,-421.780195,-421.772296,-421.771352,-421.813176,29.756,-1707.733740541,-1717.886836161,-1727.369752169,-1592.2896547931 -gdb_54576,NC(=O)C12CC3CC1C23,3.65976,1.36228,1.1498,3.3074,76.38,-0.2394,0.0288,0.2682,1082.8745,0.148932,-401.936422,-401.928585,-401.927641,-401.968916,30.633,-1793.496650589,-1804.577204511,-1814.653116524,-1671.009403825 -gdb_54577,NC(=O)C12CC3CC1N23,3.74096,1.35712,1.20259,2.6426,72.21,-0.242,0.0182,0.2602,1049.8048,0.137895,-417.985837,-417.97836,-417.977415,-418.018,29.261,-1675.90083648,-1686.318113389,-1695.800401888,-1559.583258204 -gdb_54578,NC(=O)C12CC3CN1C23,3.68769,1.41659,1.17073,3.033,72.59,-0.2407,0.018,0.2587,1047.2503,0.137655,-417.976739,-417.969286,-417.968341,-418.008748,29.346,-1670.1917595981,-1680.624096723,-1690.106385222,-1553.777544936 -gdb_54579,NC(=O)C12CC3OC1C23,3.76502,1.36012,1.16111,3.2745,68.92,-0.2401,0.0203,0.2604,1041.3671,0.124564,-437.848748,-437.841137,-437.840192,-437.881102,29.289,-1602.147193674,-1611.5918316331,-1620.481124127,-1492.68703375 -gdb_54580,NC(=O)C12CN3CC1C23,3.7914,1.35944,1.15218,2.8724,72.48,-0.2277,0.0203,0.248,1061.9427,0.137123,-417.961831,-417.954037,-417.953093,-417.994448,29.855,-1660.836855426,-1671.055211982,-1680.53812799,-1544.804166236 -gdb_54581,NC(=O)C12OC3CC1C23,3.75635,1.42271,1.19271,2.5052,69.06,-0.2412,0.02,0.2613,1025.3745,0.124551,-437.852658,-437.845048,-437.844104,-437.884967,29.272,-1604.600753864,-1614.0460193321,-1622.935939335,-1495.112356035 -gdb_54582,[O-]C(=O)C12CC3[NH2+]C1C23,3.70921,1.38459,1.17141,14.2083,70.14,-0.1723,-0.0155,0.1568,1030.8997,0.125731,-437.79076,-437.783556,-437.782611,-437.822858,27.756,-1565.7592017821,-1575.459235904,-1584.348528398,-1456.1383995541 -gdb_54583,[O-]C(=O)C12[NH2+]C3CC1C23,3.76609,1.40645,1.17252,4.689,68.61,-0.2563,0.0034,0.2596,1028.1368,0.126266,-437.854864,-437.847903,-437.846959,-437.886511,27.332,-1605.9850387181,-1615.837557527,-1624.72747753,-1496.081229931 -gdb_54584,CC(=O)C12CCC1CC2,2.59286,1.33965,1.26189,2.6174,82.12,-0.234,-0.0067,0.2273,1153.0438,0.181652,-387.089052,-387.079815,-387.078871,-387.124532,33.884,-2037.534900689,-2050.403227752,-2062.25812778,-1897.17306006 -gdb_54585,CC(=O)C12CCC1CO2,2.64598,1.56716,1.18225,2.3604,75.38,-0.2347,-0.0232,0.2115,1095.942,0.157932,-423.014812,-423.006088,-423.005144,-423.048931,32.198,-1854.6153996801,-1866.027905863,-1876.696813881,-1726.514457402 -gdb_54586,CC(=O)C12CCC1OC2,2.71134,1.35322,1.24718,2.7452,75.02,-0.2443,-0.0182,0.2261,1113.2733,0.157742,-423.009618,-423.000683,-422.999739,-423.044765,32.218,-1851.3561179341,-1862.636219718,-1873.305127736,-1723.9002549081 -gdb_54587,CC(=O)C12CCN1CC2,2.58971,1.47685,1.26587,2.4922,78.23,-0.2188,-0.0153,0.2035,1101.1194,0.170332,-403.124146,-403.115287,-403.114343,-403.158527,32.841,-1910.9525301911,-1923.1688754031,-1934.430779426,-1776.278431138 -gdb_54588,CC(=O)C12CNC1CN2,2.65452,1.54967,1.16447,1.6784,75.81,-0.2225,-0.0194,0.2031,1099.0005,0.159473,-419.171061,-419.162387,-419.161443,-419.204979,32.341,-1791.787943582,-1803.2311977061,-1813.900105724,-1663.2006818291 -gdb_54589,CC(=O)C12CNC1CO2,2.71265,1.56653,1.18016,1.7034,72.27,-0.2312,-0.0282,0.203,1074.4767,0.146675,-439.052201,-439.043654,-439.042709,-439.085951,31.514,-1729.4731623371,-1740.1075573601,-1750.182841864,-1607.5180432051 -gdb_54590,CC(=O)C12COC1CN2,2.71932,1.5401,1.15987,2.8772,72.02,-0.2294,-0.0262,0.2032,1084.0363,0.146807,-439.052331,-439.043806,-439.042862,-439.086204,31.347,-1729.5547385071,-1740.202938728,-1750.278850741,-1607.676802982 -gdb_54591,CC(=O)C12COC1CO2,2.77314,1.55739,1.17672,2.2821,68.46,-0.2473,-0.0352,0.2121,1059.1577,0.134101,-458.932781,-458.924405,-458.923461,-458.966404,30.489,-1666.8069760521,-1676.66012237,-1686.143038378,-1551.5097274101 -gdb_54592,NC(=O)C12CCC1CC2,2.62609,1.51104,1.17755,3.2635,78.69,-0.2364,0.0272,0.2636,1114.4492,0.17195,-403.160465,-403.151732,-403.150787,-403.194612,33.28,-1933.743029562,-1946.038440908,-1957.299717422,-1798.922093403 -gdb_54593,NC(=O)C12CCC1CO2,2.71294,1.58167,1.20273,2.6482,71.62,-0.2352,0.0175,0.2527,1059.7781,0.148253,-439.090125,-439.081827,-439.080883,-439.123356,31.462,-1753.270813653,-1764.061458417,-1774.13737043,-1630.9900173501 -gdb_54594,NC(=O)C12CCC1OC2,2.72701,1.52389,1.16578,2.586,71.75,-0.2461,0.0144,0.2605,1076.2537,0.147772,-439.081915,-439.073258,-439.072314,-439.116622,31.755,-1748.118964763,-1758.6843337961,-1768.760245809,-1626.764371744 -gdb_54595,NC(=O)C12CCN1CC2,2.67325,1.42292,1.35631,2.9637,74.67,-0.2234,0.0364,0.2598,1061.7955,0.160434,-419.200706,-419.192146,-419.191202,-419.235482,32.071,-1810.3904478871,-1821.905238037,-1832.574146055,-1682.341588856 -gdb_54596,NC(=O)C12CNC1CN2,2.72189,1.57018,1.18339,2.4049,71.95,-0.2246,0.0215,0.2461,1061.2352,0.149848,-435.247599,-435.239373,-435.238429,-435.280667,31.468,-1691.21205608,-1702.047253983,-1712.123165996,-1568.468785644 -gdb_54597,NC(=O)C12CNC1CO2,2.77642,1.58692,1.20069,2.0302,68.31,-0.2306,0.0118,0.2424,1037.3484,0.137025,-455.127617,-455.119504,-455.11856,-455.160506,30.758,-1628.193209737,-1638.2107634131,-1647.693679421,-1512.075179323 -gdb_54598,NC(=O)C12COC1CN2,2.78774,1.563,1.17859,3.8391,68.34,-0.2323,0.0136,0.2458,1045.7461,0.137201,-455.128723,-455.120664,-455.119719,-455.161635,30.494,-1628.887234691,-1638.938673853,-1648.420962352,-1512.783636984 -gdb_54599,NC(=O)C12COC1CO2,2.83829,1.5793,1.1972,3.2408,64.68,-0.2477,0.0041,0.2517,1021.6408,0.124408,-475.008149,-475.000193,-474.999249,-475.040933,29.767,-1565.4969030201,-1574.724422865,-1583.614342868,-1456.050548294 -gdb_54600,[O-]C(=O)C12CCC1C[NH2+]2,2.66927,1.58268,1.18819,5.0397,71.1,-0.2441,0.0063,0.2505,1061.1327,0.149439,-439.089286,-439.081491,-439.080547,-439.122041,29.847,-1752.7443336021,-1763.850615393,-1773.926527406,-1630.164843015 -gdb_54601,[O-]C(=O)C12CCC1[NH2+]C2,2.66904,1.57674,1.20831,4.8536,71.11,-0.2474,0.0083,0.2557,1052.0293,0.149329,-439.080026,-439.072192,-439.071248,-439.112592,30.197,-1746.933600262,-1758.015409202,-1768.091321215,-1624.235510474 -gdb_54602,[O-]C(=O)C12CC[NH+]1CC2,2.67383,1.44921,1.37402,4.817,70.57,-0.2444,0.0159,0.2603,1034.9787,0.148813,-439.079809,-439.071847,-439.070902,-439.113344,29.804,-1746.7974308091,-1757.798918597,-1767.874203101,-1624.707397242 -gdb_54603,[O-]C(=O)C12C[NH2+]C1CN2,2.73582,1.57983,1.21839,5.4978,67.92,-0.2324,0.0079,0.2403,1030.2248,0.137753,-455.11645,-455.108727,-455.107783,-455.148892,29.64,-1621.185816734,-1631.4480989201,-1640.931014928,-1504.787289797 -gdb_54604,CC1=C(CCC1)C(=O)C,2.38452,1.4041,0.91451,2.7949,88.3,-0.2333,-0.0409,0.1924,1313.4826,0.181489,-387.143547,-387.133864,-387.13292,-387.178553,35.331,-2071.7310036441,-2084.319461693,-2096.174361721,-1931.071723749 -gdb_54605,CC1=C(COC1)C(=O)C,2.43833,1.41991,0.9178,0.9165,81.3,-0.2391,-0.0521,0.187,1266.394,0.157072,-423.060066,-423.050385,-423.04944,-423.095529,33.856,-1883.0126919661,-1893.824672036,-1904.492952545,-1755.755121784 -gdb_54606,CC1=C(CCN1)C(=O)C,2.46082,1.42218,0.92538,4.1909,87.09,-0.1968,-0.0213,0.1755,1277.764,0.170555,-403.197741,-403.188162,-403.187218,-403.232317,34.862,-1957.1340550461,-1968.898593778,-1980.160497801,-1822.5823202481 -gdb_54607,CC(=O)C1=C(CCC1)N,2.51843,1.43225,0.93898,3.0541,85.79,-0.197,-0.0163,0.1807,1261.9216,0.171067,-403.211392,-403.202002,-403.201057,-403.245537,34.812,-1965.700180405,-1977.583318338,-1988.844594852,-1830.877989228 -gdb_54608,CC(=O)C1=C(COC1)N,2.58325,1.44207,0.94176,1.7951,78.59,-0.2085,-0.0261,0.1823,1216.483,0.146332,-439.125266,-439.115583,-439.114639,-439.161709,33.506,-1775.3221074221,-1785.243652221,-1795.319564234,-1655.0568700271 -gdb_54609,CC1=C(CCC1)C(=O)N,2.44159,1.41798,0.92447,3.2612,84.44,-0.2352,-0.0188,0.2163,1275.2401,0.171316,-403.21482,-403.205363,-403.204418,-403.249272,34.974,-1967.8512812571,-1979.6923760871,-1990.953652601,-1833.2217353431 -gdb_54610,CC1=C(CCN1)C(=O)N,2.52343,1.43225,0.93504,3.781,82.77,-0.195,-0.0037,0.1913,1240.6758,0.160524,-419.266255,-419.257057,-419.256112,-419.300172,34.287,-1851.5230353281,-1862.637474736,-1873.305755245,-1722.935146066 -gdb_54611,CC1=C(C[NH2+]C1)C([O-])=O,2.44851,1.45107,0.9366,14.4858,78.07,-0.1736,-0.0219,0.1517,1219.9765,0.148859,-439.069339,-439.060508,-439.059564,-439.10341,31.975,-1740.2274115791,-1750.6835940461,-1760.759506059,-1618.473722836 -gdb_54612,CC1=C(COC1)C(=O)N,2.50118,1.43209,0.92758,1.6802,77.43,-0.2376,-0.03,0.2076,1228.606,0.146944,-439.13085,-439.121446,-439.120502,-439.165692,33.456,-1778.8261176781,-1788.922737488,-1798.998649501,-1657.556238374 -gdb_54613,C1CC(=C(C1)N)C(=O)N,2.57321,1.44212,0.94608,2.5086,81.92,-0.1933,0.0025,0.1958,1227.2629,0.16116,-419.279427,-419.270488,-419.269543,-419.312737,34.268,-1859.788583876,-1871.065548115,-1881.733828624,-1730.819796651 -gdb_54614,C1C(=C(CO1)N)C(=O)N,2.64396,1.45009,0.94848,0.7122,74.71,-0.2054,-0.0072,0.1982,1182.3004,0.13665,-455.192835,-455.183841,-455.182897,-455.226744,32.898,-1669.118091699,-1678.582809946,-1688.065725954,-1553.640120465 -gdb_54615,NC1=C(C[NH2+]C1)C([O-])=O,2.5848,1.47472,0.96396,14.5266,75.88,-0.1734,-0.0214,0.1521,1168.9128,0.138466,-455.127295,-455.119038,-455.118094,-455.160469,30.679,-1627.9911518391,-1637.9183442191,-1647.401260227,-1512.05196149 -gdb_54616,CC(=O)C1=CC(=N)OC1,4.03215,1.04469,0.83839,3.9986,77.7,-0.2577,-0.084,0.1737,1312.3237,0.123709,-437.929179,-437.920766,-437.919822,-437.962926,30.279,-1652.618370053,-1661.5597457941,-1670.449665797,-1544.032330166 -gdb_54617,CC(=O)C1=CC(=O)CC1,3.70352,1.0362,0.82193,4.4612,78.32,-0.2473,-0.0894,0.1579,1345.7428,0.134698,-421.887902,-421.879128,-421.878184,-421.922443,31.383,-1775.3208524041,-1784.9248776491,-1794.407793657,-1660.855680696 -gdb_54618,NC(=[NH2+])C1=CC(=O)[CH-]N1,4.16804,1.04621,0.84121,10.7744,93.67,-0.1408,-0.0577,0.083,1294.9977,0.124985,-434.065807,-434.057134,-434.05619,-434.098987,33.155,-1577.478559866,-1586.2561557581,-1595.146075761,-1468.1765322101 -gdb_54619,NC(=[NH2+])C1=CC(=O)N[CH-]1,4.21735,1.03514,0.84294,9.819,88.77,-0.1341,-0.0456,0.0886,1293.9095,0.125094,-434.092954,-434.084441,-434.083497,-434.125733,33.331,-1594.513546689,-1603.3915440211,-1612.281464024,-1484.9598879241 -gdb_54620,NC(=[NH2+])C1=CC(=O)O[CH-]1,3.25202,1.05384,0.80449,7.1553,81.98,-0.1787,-0.0297,0.149,1327.1025,0.110992,-453.976034,-453.966763,-453.965819,-454.009939,34.132,-1533.4161329041,-1540.9299256701,-1549.226849668,-1431.306613406 -gdb_54621,NC(=O)C1=CC(=N)OC1,4.15796,1.05242,0.84484,5.1313,73.61,-0.2558,-0.0673,0.1885,1274.9968,0.113412,-453.999928,-453.99168,-453.990735,-454.033402,29.992,-1548.4098329501,-1556.565567423,-1564.861863912,-1446.029857073 -gdb_54622,C1CC(=O)C=C1C(=O)N,3.79778,1.04756,0.82946,5.6705,74.58,-0.2459,-0.0743,0.1716,1305.8557,0.124194,-437.960237,-437.951407,-437.950463,-437.995116,31.21,-1672.1075445751,-1680.7872490631,-1689.677169066,-1564.231844876 -gdb_54623,C1C(=CC(=O)N1)C(=O)N,4.10321,1.04345,0.8368,6.2918,70.38,-0.2523,-0.0641,0.1883,1277.0443,0.113379,-454.024903,-454.01639,-454.015446,-454.058738,30.625,-1564.081870225,-1572.0713148131,-1580.368238811,-1461.9284250971 -gdb_54624,[O-]C(=O)C1=CC(=[NH2+])NC1,4.12857,1.05241,0.84303,15.0476,72.79,-0.1797,-0.0746,0.1051,1272.9255,0.112487,-453.972568,-453.963916,-453.962972,-454.006712,31.082,-1531.2411867101,-1539.1434075471,-1547.440331545,-1429.2816418631 -gdb_54625,CC(=O)C1=CC2CC1C2,3.53688,1.21345,1.05445,3.2376,83.21,-0.2371,-0.0494,0.1877,1192.3344,0.159911,-385.883657,-385.875694,-385.87475,-385.916583,30.802,-1908.9903095481,-1920.880977589,-1931.549885607,-1780.396772705 -gdb_54626,CC(=O)C1=CC2CC1O2,3.65605,1.21475,1.05546,2.6824,75.04,-0.2434,-0.0622,0.1811,1155.452,0.135431,-421.797271,-421.789428,-421.788484,-421.830242,29.599,-1718.4490842251,-1728.6373203491,-1738.120236357,-1602.9987233871 -gdb_54627,NC(=O)C1=CC2CC1C2,3.68591,1.21506,1.0621,3.7048,79.25,-0.2336,-0.0297,0.2039,1160.2454,0.149665,-401.953757,-401.946014,-401.94507,-401.986301,30.462,-1804.374519104,-1815.514058872,-1825.589970885,-1681.91864779 -gdb_54628,NC(=O)C1=CC2CC1O2,3.81691,1.21528,1.06332,2.7229,71.18,-0.2416,-0.0438,0.1978,1123.6765,0.125394,-437.867418,-437.859892,-437.858948,-437.899904,29.093,-1613.862786704,-1623.360762928,-1632.250682931,-1504.485457968 -gdb_54629,[O-]C(=O)C1=CC2CC1[NH2+]2,3.8797,1.3042,1.19988,10.9186,73.03,-0.199,-0.0362,0.1628,1038.9436,0.125868,-437.820896,-437.813722,-437.812778,-437.852958,27.703,-1584.6698130061,-1594.388672398,-1603.278592401,-1475.026420454 -gdb_54630,CC(=O)C1=CC2CC2C1,3.7927,1.12072,0.93889,3.2491,83.9,-0.2352,-0.045,0.1902,1272.7975,0.159322,-385.915655,-385.907313,-385.906369,-385.948959,31.81,-1929.0693425301,-1940.72218466,-1951.391092678,-1800.713004089 -gdb_54631,CC(=O)C1=CC2CN2C1,3.89531,1.13293,0.94954,1.8832,80.28,-0.2286,-0.0549,0.1737,1240.766,0.147515,-401.949835,-401.941623,-401.940678,-401.983085,30.864,-1801.9134288061,-1812.758666853,-1822.833951357,-1679.900578846 -gdb_54632,CC(=O)C1=CC2NC2C1,3.86147,1.12368,0.93899,3.7962,79.83,-0.2395,-0.0499,0.1897,1251.1515,0.147817,-401.953085,-401.944865,-401.943921,-401.986376,31.042,-1803.9528330561,-1814.793051031,-1824.868963044,-1681.965710965 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-gdb_54637,NC(=O)C1=CC2CC2C1,3.94057,1.12653,0.94636,3.7142,79.66,-0.2339,-0.0244,0.2094,1237.3132,0.14913,-401.986392,-401.978262,-401.977318,-402.019244,31.462,-1824.853275319,-1835.749969104,-1845.825881117,-1702.590676777 -gdb_54638,NC(=O)C1=CC2NC2C1,4.0237,1.1264,0.95104,3.4155,75.53,-0.2407,-0.0334,0.2074,1214.5423,0.137875,-418.024246,-418.016381,-418.015437,-418.056945,30.472,-1700.002829661,-1710.176633078,-1719.659549086,-1584.021596209 -gdb_54639,NC(=O)C1=CC2OC2C1,4.05645,1.13115,0.95331,2.6321,71.22,-0.252,-0.0445,0.2074,1191.4879,0.125005,-437.907256,-437.899467,-437.898523,-437.939947,29.769,-1638.8614902461,-1648.194431603,-1657.084351606,-1529.6128008551 -gdb_54640,NC(=O)C1=CN2CC2C1,4.05525,1.1401,0.95589,4.2089,76.32,-0.2284,-0.0264,0.202,1206.8756,0.137515,-418.023198,-418.015221,-418.014277,-418.055928,30.496,-1699.345200229,-1709.448722638,-1718.931638646,-1583.383419556 -gdb_54641,NC(=O)C1=NC2CC2N1,4.16221,1.21643,1.01178,1.3985,70.9,-0.216,-0.0265,0.1895,1144.2547,0.125682,-434.101725,-434.093553,-434.092608,-434.135042,30.578,-1600.017428128,-1609.109406029,-1617.998698523,-1490.801369205 -gdb_54642,NC(=O)C1=NC2CC2O1,4.21876,1.23376,1.0278,3.2896,66.93,-0.2533,-0.0394,0.214,1120.0083,0.113591,-453.971542,-453.96388,-453.962936,-454.004177,28.814,-1530.597362476,-1539.1208172231,-1547.417741221,-1427.690906548 -gdb_54643,CC(=O)C1=CCC(=O)C1,3.79086,1.02155,0.81681,0.6143,76.38,-0.2464,-0.0591,0.1873,1346.9453,0.133857,-421.883983,-421.875204,-421.87426,-421.918397,31.712,-1772.8616446331,-1782.4625323331,-1791.945448341,-1658.3167792821 -gdb_54644,CC(=O)C1=CCC(=O)N1,3.90384,1.07999,0.85489,4.3806,74.04,-0.2316,-0.0678,0.1638,1290.4678,0.12331,-437.960871,-437.952298,-437.951354,-437.994658,31.096,-1672.5053852811,-1681.3463595821,-1690.236279585,-1563.9444457541 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-gdb_54649,C1C(=O)OC(=N1)C(=N)N,4.05089,1.15696,0.90586,3.2603,65.68,-0.2507,-0.0598,0.191,1191.7753,0.101924,-470.063014,-470.055153,-470.054209,-470.095795,29.004,-1439.39269438,-1446.902094583,-1454.606022576,-1342.955228733 -gdb_54650,C1C=C(CC1=O)C(=O)N,3.9804,1.02299,0.8221,1.8264,72.61,-0.2468,-0.0371,0.2097,1311.7794,0.123467,-437.95561,-437.946841,-437.945897,-437.989985,31.501,-1669.204060432,-1677.922042969,-1686.811962972,-1561.012096197 -gdb_54651,C1C=C(NC1=O)C(=O)N,3.92891,1.08272,0.86518,2.1786,69.83,-0.2317,-0.044,0.1877,1250.8086,0.113459,-454.024987,-454.016932,-454.015987,-454.05786,30.287,-1564.1345809811,-1572.4114246911,-1580.70772118,-1461.377472195 -gdb_54652,C1C(=CNC1=O)C(=O)N,4.32118,1.01803,0.82834,1.0183,71.28,-0.2289,-0.0372,0.1917,1284.7159,0.113372,-454.031053,-454.02274,-454.021796,-454.06427,30.653,-1567.941050575,-1576.055996963,-1584.352920961,-1465.3998048851 -gdb_54653,NC(=O)C1=NCC(=N)N1,4.08142,1.1216,0.88463,2.1903,70.02,-0.2376,-0.0494,0.1882,1231.2265,0.11431,-450.191427,-450.183234,-450.18229,-450.224517,30.29,-1507.702069102,-1515.891689061,-1524.188613059,-1404.720939603 -gdb_54654,C1C(=O)NC(=N1)C(=O)N,4.10474,1.12038,0.88496,3.4777,64.6,-0.2573,-0.0574,0.1999,1208.7322,0.102178,-470.094536,-470.086573,-470.085629,-470.127415,29.203,-1459.173033078,-1466.618427363,-1474.322355356,-1362.797063313 -gdb_54655,C1C(=O)OC(=N1)C(=O)N,4.12144,1.1475,0.90261,4.8392,60.54,-0.2723,-0.0653,0.207,1179.2601,0.089319,-489.961513,-489.953644,-489.9527,-489.994622,28.177,-1387.9708418661,-1394.586669253,-1401.697601241,-1298.476763304 -gdb_54656,[O-]C(=O)C1=CCC(=[NH2+])N1,3.89171,1.11305,0.87043,7.7947,70.53,-0.2218,-0.0443,0.1774,1244.7481,0.113456,-454.011769,-454.003732,-454.002788,-454.044455,30.273,-1555.8401670191,-1564.1283058911,-1572.425229889,-1452.9657140501 -gdb_54657,[O-]C(=O)C1=CNC(=[NH2+])C1,4.29611,1.02428,0.83128,16.6178,72.41,-0.1648,-0.0704,0.0944,1286.911,0.112082,-453.953074,-453.944564,-453.94362,-453.986772,31.147,-1519.0085262641,-1526.999853379,-1535.296777377,-1416.7691124031 -gdb_54658,CC(=O)C1=CCC2CC12,3.21905,1.26575,0.98191,3.0773,82.75,-0.2367,-0.0457,0.191,1223.7404,0.159272,-385.915021,-385.906694,-385.90575,-385.948276,31.806,-1928.6715018241,-1940.333756589,-1951.002664607,-1800.284415442 -gdb_54659,CC(=O)C1=CCC2NC12,3.29739,1.26737,0.9813,3.8184,79.34,-0.236,-0.0481,0.1879,1204.569,0.147823,-401.953517,-401.945313,-401.944368,-401.986737,31.007,-1804.223916944,-1815.074175063,-1825.149459567,-1682.192241714 -gdb_54660,CC(=O)C1=CCC2OC12,3.36336,1.26405,0.98326,2.7191,75.25,-0.2455,-0.057,0.1886,1186.5687,0.13499,-421.836538,-421.828425,-421.82748,-421.869707,30.283,-1743.0894801281,-1753.1082888221,-1762.590577321,-1627.763366072 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-gdb_54665,NC(=O)C1=CCC2NC12,3.41985,1.2788,0.9879,3.9544,75.48,-0.2385,-0.0285,0.21,1169.7722,0.137925,-418.02432,-418.016477,-418.015533,-418.056989,30.349,-1700.049265327,-1710.236873942,-1719.71978995,-1584.049206605 -gdb_54666,NC(=O)C1=CCC2OC12,3.49254,1.27433,0.98903,2.4939,71.42,-0.2472,-0.0385,0.2087,1152.3141,0.12501,-437.907461,-437.899686,-437.898742,-437.940081,29.702,-1638.9901295911,-1648.331856074,-1657.221776077,-1529.6968870611 -gdb_54667,NC(=O)C1=CNC2CC12,3.45591,1.27974,0.99194,4.0866,77.12,-0.1974,-0.0048,0.1926,1163.6422,0.137788,-418.035725,-418.027693,-418.026749,-418.068259,31.279,-1707.206005472,-1717.275014886,-1726.757930894,-1591.121233035 -gdb_54668,NC(=O)C1=NCC2CN12,3.44861,1.38755,1.05834,3.448,70.33,-0.2455,-0.0435,0.202,1100.1596,0.126014,-434.081683,-434.073848,-434.072903,-434.114483,29.412,-1587.44089275,-1596.744341184,-1605.633633678,-1477.900411674 -gdb_54669,CC(=O)C1=CCCC1=O,2.70349,1.41608,0.94537,3.1178,76.96,-0.2424,-0.0707,0.1717,1207.2935,0.134755,-421.891835,-421.883085,-421.88214,-421.926378,31.315,-1777.7888453011,-1787.4079307621,-1796.890219261,-1663.3249286111 -gdb_54670,CC(=O)C1=CCNC1=O,2.76833,1.4518,0.96361,4.014,73.15,-0.2469,-0.0667,0.1803,1165.5805,0.123761,-437.958109,-437.949464,-437.94852,-437.992389,30.824,-1670.7722054231,-1679.5679990761,-1688.457919079,-1562.5206278331 -gdb_54671,CC(=O)C1=CCOC1=N,2.81304,1.43622,0.96203,2.7151,74.69,-0.2537,-0.0694,0.1843,1167.5852,0.123796,-437.931449,-437.923108,-437.922164,-437.965266,30.194,-1654.0428154831,-1663.0293718721,-1671.919291875,-1545.500701226 -gdb_54672,CC(=O)C1=CCOC1=O,2.84215,1.44425,0.96906,2.8341,69.15,-0.2605,-0.0807,0.1797,1144.9379,0.111594,-457.833581,-457.825374,-457.824429,-457.867255,29.24,-1604.9007031661,-1613.082793017,-1621.379089506,-1503.0064192551 -gdb_54673,NC(=[NH2+])C1=CN[CH-]C1=O,2.75559,1.55062,0.99433,4.8301,75.82,-0.1849,-0.0002,0.1848,1122.7029,0.126724,-434.118195,-434.110243,-434.109299,-434.150483,31.378,-1610.352501358,-1619.5825312391,-1628.472451242,-1500.490735674 -gdb_54674,C1CC(=O)C(=C1)C(=O)N,2.78645,1.44364,0.96215,2.8789,73.42,-0.2452,-0.0638,0.1814,1164.8599,0.125217,-437.969965,-437.96181,-437.960866,-438.003119,30.298,-1678.211952127,-1687.3152251901,-1696.205145193,-1569.2537994031 -gdb_54675,C1C=C(C(=O)N1)C(=O)N,2.86046,1.48051,0.98155,3.8291,69.5,-0.2464,-0.0524,0.194,1123.0542,0.114311,-454.036661,-454.028667,-454.027723,-454.069442,29.74,-1571.460121047,-1579.775242806,-1588.072166804,-1468.645281433 -gdb_54676,NC(=O)C1=CCOC1=N,2.9054,1.46603,0.98037,2.657,70.97,-0.2497,-0.0551,0.1946,1124.2316,0.114307,-454.010638,-454.002905,-454.001961,-454.04313,29.127,-1555.13045434,-1563.609355948,-1571.906279946,-1452.134264625 -gdb_54677,C1C=C(C(=O)O1)C(=O)N,2.93931,1.47054,0.98623,2.0404,65.51,-0.2585,-0.0685,0.1899,1103.5243,0.102081,-473.911187,-473.903557,-473.902613,-473.943638,28.25,-1504.994995276,-1512.649977567,-1520.35390556,-1408.7106418251 -gdb_54678,[O-]C(=O)C1=CCNC1=[NH2+],2.89169,1.49465,0.99144,7.5448,70.67,-0.2528,-0.0572,0.1956,1112.0171,0.113997,-454.014372,-454.006515,-454.005571,-454.047531,28.764,-1557.4735729461,-1565.8746634381,-1574.171587436,-1454.895931734 -gdb_54679,CC(=O)C1=CCCCC1,3.19451,1.11395,0.85955,3.0447,86.68,-0.2366,-0.0394,0.1971,1377.8533,0.183207,-387.141106,-387.132162,-387.131218,-387.175101,33.879,-2070.199254175,-2083.251441375,-2095.106341403,-1928.905562681 -gdb_54680,CC(=O)C1=CCCOC1,3.31067,1.1422,0.87962,1.947,79.79,-0.2435,-0.0478,0.1957,1313.5194,0.159068,-423.055508,-423.046762,-423.045818,-423.089377,32.378,-1880.152505944,-1891.5512069291,-1902.220114947,-1751.8946864161 -gdb_54681,CC(=O)C1=CCOCC1,3.39466,1.11285,0.86788,2.232,79.75,-0.2424,-0.0475,0.1949,1323.5526,0.159096,-423.056256,-423.047569,-423.046624,-423.090016,32.294,-1880.6218826761,-1892.0576066921,-1902.725887201,-1752.2956646671 -gdb_54682,CC(=O)C1=CNCCC1,3.29498,1.13601,0.87372,4.6387,86.19,-0.1956,-0.0123,0.1833,1337.1863,0.172242,-403.196489,-403.187468,-403.186524,-403.230344,33.735,-1956.348413778,-1968.463102532,-1979.725006555,-1821.344244991 -gdb_54683,CC(=O)C1=NCCCN1,3.32257,1.20743,0.92013,2.2142,79.05,-0.2207,-0.0454,0.1753,1278.2964,0.160224,-419.254414,-419.245395,-419.244451,-419.288954,32.742,-1844.092701259,-1855.319464778,-1865.988372796,-1715.895750104 -gdb_54684,CC(=O)C1=NCCCO1,3.38656,1.21696,0.92925,3.5632,75.01,-0.241,-0.0497,0.1913,1256.623,0.147647,-439.122245,-439.113516,-439.112572,-439.156419,31.503,-1773.4264027331,-1783.946591118,-1794.022503131,-1651.7373474171 -gdb_54685,C1CCC(=CC1)C(=O)N,3.29164,1.12137,0.86881,3.5711,82.77,-0.2382,-0.0171,0.2211,1339.2143,0.173149,-403.212403,-403.203726,-403.202782,-403.245831,33.43,-1966.334592004,-1978.665143854,-1989.927047877,-1831.062476874 -gdb_54686,C1COCC(=C1)C(=O)N,3.42011,1.14859,0.88874,2.6878,75.92,-0.2448,-0.0259,0.219,1275.9659,0.14893,-439.126391,-439.117898,-439.116954,-439.15978,31.955,-1776.0280550471,-1786.696335556,-1796.772247569,-1653.8464051661 -gdb_54687,C1COCC=C1C(=O)N,3.50496,1.11989,0.87745,2.9042,75.86,-0.2437,-0.0253,0.2183,1284.994,0.149027,-439.127616,-439.119192,-439.118248,-439.160856,31.845,-1776.796753572,-1787.5083322021,-1797.584244215,-1654.5216048501 -gdb_54688,C1CC(=CNC1)C(=O)N,3.39381,1.14282,0.88192,4.3886,81.7,-0.1936,0.0056,0.1992,1300.0435,0.162207,-419.265199,-419.256554,-419.25561,-419.298464,33.137,-1850.860385824,-1862.321837709,-1872.990745727,-1721.863360694 -gdb_54689,C1CNC(=NC1)C(=O)N,3.41332,1.22704,0.93283,1.8951,74.9,-0.2184,-0.0152,0.2032,1234.9013,0.15052,-435.330639,-435.322118,-435.321174,-435.364049,31.963,-1743.32040344,-1753.970486188,-1764.046398201,-1620.791741082 -gdb_54690,C1CN=C(OC1)C(=O)N,3.49168,1.23168,0.94026,3.839,70.96,-0.2397,-0.0251,0.2146,1216.1092,0.137665,-455.196508,-455.188095,-455.187151,-455.230139,30.952,-1671.422932256,-1681.252233232,-1690.73514924,-1555.77051352 -gdb_54691,[O-]C(=O)C1=CCC[NH2+]C1,3.34668,1.155,0.89026,15.3507,76.97,-0.1666,-0.0233,0.1433,1270.6863,0.150586,-439.06337,-439.055209,-439.054265,-439.096763,30.5,-1736.4818103581,-1747.358423855,-1757.434335868,-1614.302670513 -gdb_54692,[O-]C(=O)C1=CC[NH2+]CC1,3.34658,1.14845,0.88687,16.7971,77.95,-0.1596,-0.0305,0.129,1272.0164,0.15039,-439.055918,-439.047747,-439.046802,-439.089393,30.52,-1731.8056132901,-1742.6759516971,-1752.751236201,-1609.677929183 -gdb_54693,CC(=O)C1C2C3C1CN23,4.01544,1.22766,1.17435,2.0576,75.43,-0.2411,-0.0172,0.2239,1109.6024,0.14738,-401.895076,-401.887211,-401.886267,-401.928108,29.744,-1767.5516634751,-1778.614647145,-1788.690559158,-1645.402016553 -gdb_54694,CC(=O)C1C2C3CC1C23,3.41712,1.3341,1.26729,2.6895,78.16,-0.2304,-0.0095,0.2209,1080.6335,0.159017,-385.856849,-385.848795,-385.84785,-385.890383,30.719,-1892.1680482761,-1904.001612998,-1914.669893507,-1763.956036905 -gdb_54695,CC(=O)C1C2C3CC1N23,3.54884,1.31472,1.26177,1.9202,74.4,-0.2378,-0.0207,0.2171,1068.6118,0.147618,-401.905881,-401.897902,-401.896958,-401.939803,29.718,-1774.3318982201,-1785.323345864,-1795.399257877,-1652.740734308 -gdb_54696,CC(=O)C1C2C3CN1C23,3.45489,1.42103,1.22113,3.7117,74.8,-0.2281,-0.0165,0.2116,1058.3804,0.147184,-401.881744,-401.873829,-401.872885,-401.915103,29.955,-1759.1857134871,-1770.217321707,-1780.29323372,-1637.241262008 -gdb_54697,CC(=O)C1C2C3OC1C23,3.41624,1.44172,1.28708,3.0781,70.43,-0.2347,-0.0081,0.2266,1017.8035,0.134624,-421.770302,-421.762528,-421.761584,-421.803354,29.345,-1701.5257940041,-1711.757328249,-1721.2402442571,-1586.1262613951 -gdb_54698,CC(=O)C1C2CC3C2N13,3.49965,1.3704,1.30677,3.5593,74.69,-0.238,-0.0174,0.2206,1045.1224,0.147301,-401.893824,-401.885939,-401.884995,-401.926922,29.815,-1766.7660222071,-1777.816455697,-1787.89236771,-1644.657790879 -gdb_54699,CC(=O)N1C2C3CC1C23,3.45367,1.43251,1.25119,3.7023,75.98,-0.2254,0.0229,0.2483,1045.7858,0.147642,-401.914136,-401.906296,-401.905352,-401.947011,29.847,-1779.511985015,-1790.59065641,-1800.666568423,-1657.26381918 -gdb_54700,NC(=O)C1C2C3C1CN23,4.1575,1.23823,1.19137,3.3141,71.85,-0.2383,0.0248,0.2631,1070.1117,0.137065,-417.967083,-417.959243,-417.958299,-418.000244,29.457,-1664.132532694,-1674.322023836,-1683.804939844,-1548.4412084 -gdb_54701,NC(=O)C1C2C3CC1C23,3.57189,1.33466,1.27006,3.3886,74.84,-0.233,0.0282,0.2612,1049.9674,0.148877,-401.928281,-401.920386,-401.919441,-401.961712,30.361,-1788.3880998201,-1799.43225822,-1809.507542724,-1666.488828989 -gdb_54702,NC(=O)C1C2C3CC1N23,3.70878,1.33416,1.24636,3.0459,71.17,-0.2379,0.0174,0.2553,1037.5806,0.137653,-417.977895,-417.970131,-417.969187,-418.010949,29.29,-1670.917160002,-1681.154341828,-1690.637257836,-1555.158692245 -gdb_54703,NC(=O)C1C2C3CN1C23,3.54628,1.44351,1.23962,4.6204,71.16,-0.2265,0.0254,0.2519,1019.5639,0.136826,-417.953007,-417.945154,-417.94421,-417.986329,29.721,-1655.2997160101,-1665.481049535,-1674.963965543,-1539.709420665 -gdb_54704,NC(=O)C1C2C3OC1C23,3.72993,1.4024,1.22948,3.5189,67.26,-0.231,0.0236,0.2546,1005.5971,0.12549,-437.845573,-437.838407,-437.837462,-437.877753,28.176,-1600.154852599,-1609.878732063,-1618.768024557,-1490.585506109 -gdb_54705,NC(=O)C1C2CC3C2N13,3.40308,1.47198,1.32546,2.6182,70.54,-0.2376,0.0314,0.2689,989.8856,0.137397,-417.970712,-417.963139,-417.962195,-418.003315,29.282,-1666.409762855,-1676.7667989,-1686.249714908,-1550.368288539 -gdb_54706,NC(=O)N1C2C3CC1C23,3.93601,1.35886,1.14996,3.4512,72.63,-0.2221,0.0517,0.2737,1062.5881,0.137652,-417.97257,-417.965252,-417.964308,-418.004478,29.111,-1667.575674577,-1678.092725417,-1687.575641425,-1551.098081506 -gdb_54707,[O-]C(=O)C1C2C3[NH2+]C1C23,3.70809,1.43139,1.25292,6.5838,67.17,-0.2389,0.0178,0.2567,990.0015,0.126695,-437.848402,-437.841785,-437.840841,-437.879686,26.363,-1601.9300755601,-1611.9984574651,-1620.888377468,-1491.7984810061 -gdb_54708,CC(=O)C1C2C3CC2C13,4.40011,1.16069,1.06323,2.4843,80.37,-0.2351,-0.0113,0.2238,1186.3945,0.158647,-385.832806,-385.824832,-385.823887,-385.866025,30.43,-1877.0808493891,-1888.964614831,-1899.63289534,-1748.671172683 -gdb_54709,CC(=O)C1C2C3CC2N13,4.24376,1.21628,1.12282,1.9258,76.69,-0.2411,-0.0204,0.2207,1131.5223,0.146698,-401.864114,-401.856187,-401.855243,-401.897343,29.836,-1748.122729817,-1759.146807929,-1769.222719942,-1626.096702168 -gdb_54710,CC(=O)C1C2C3CN2C13,4.52637,1.17251,1.07055,1.3475,76.7,-0.2341,-0.0202,0.2139,1160.8954,0.14685,-401.863017,-401.855122,-401.854178,-401.89631,29.697,-1747.4343524441,-1758.478510844,-1768.554422857,-1625.4484853711 -gdb_54711,CC(=O)C1C2C3OC2C13,4.74762,1.15331,1.0522,3.4705,72.76,-0.2372,-0.0224,0.2148,1147.778,0.134295,-421.745714,-421.737953,-421.737009,-421.779107,29.211,-1686.0966027121,-1696.3362945741,-1705.819210582,-1570.911050672 -gdb_54712,CC(=O)N1C2C3CC2C13,4.33516,1.20034,1.0975,3.6742,77.75,-0.2258,0.0236,0.2494,1144.1406,0.147028,-401.884434,-401.87653,-401.875586,-401.917524,29.786,-1760.873712697,-1771.912223516,-1781.988135529,-1638.7604612971 -gdb_54713,CC(=O)N1C2C3NC2C13,4.41435,1.19861,1.09329,3.9436,73.79,-0.2321,0.0184,0.2504,1122.8641,0.135408,-417.915976,-417.908177,-417.907233,-417.949042,29.142,-1632.062430231,-1642.277649242,-1651.76056525,-1516.311492582 -gdb_54714,CC(=O)N1C2C3OC2C13,4.46907,1.1963,1.08943,2.5909,69.5,-0.2378,0.013,0.2508,1105.2228,0.12224,-437.792339,-437.784587,-437.783643,-437.825442,28.7,-1566.7500384931,-1576.106197683,-1584.996117686,-1457.75988281 -gdb_54715,NC(=O)C1C2C3CC2C13,4.67326,1.16724,1.05583,3.2522,77.1,-0.2372,0.0276,0.2648,1153.9374,0.148269,-401.905014,-401.897002,-401.896058,-401.939281,30.14,-1773.787847917,-1784.758587764,-1794.834499777,-1652.41317461 -gdb_54716,NC(=O)C1C2C3CC2N13,4.33409,1.23728,1.1354,2.7166,72.64,-0.2398,0.0316,0.2714,1087.2568,0.136894,-417.938266,-417.93074,-417.929796,-417.970705,29.154,-1646.049605841,-1656.436134809,-1665.919050817,-1529.905220049 -gdb_54717,NC(=O)C1C2C3CN2C13,4.77811,1.18235,1.06756,2.2727,73.33,-0.2306,0.0197,0.2503,1125.8999,0.136729,-417.935474,-417.927703,-417.926759,-417.968667,29.325,-1644.297600713,-1654.530389976,-1664.013305984,-1528.626356707 -gdb_54718,NC(=O)C1C2C3OC2C13,4.83564,1.1763,1.06869,4.6793,69.02,-0.233,0.0203,0.2533,1101.4388,0.124013,-437.818272,-437.810603,-437.809659,-437.851137,28.922,-1583.02322939,-1592.4314718271,-1601.32139183,-1473.883726565 -gdb_54719,NC(=O)N1C2C3CC2C13,4.45079,1.23485,1.13792,3.2345,73.28,-0.2282,0.0468,0.275,1091.3003,0.137121,-417.949191,-417.941836,-417.940892,-417.981265,28.977,-1652.905141666,-1663.398974673,-1672.881890681,-1536.531715089 -gdb_54720,NC(=O)N1C2C3NC2C13,4.53499,1.23383,1.1339,4.0082,69.4,-0.2339,0.0418,0.2757,1069.8236,0.125552,-433.980898,-433.97366,-433.972716,-434.012935,28.304,-1524.197398185,-1533.875469492,-1542.765389495,-1414.178127742 -gdb_54721,NC(=O)N1C2C3OC2C13,4.59309,1.23266,1.13152,3.1329,65.15,-0.24,0.0366,0.2765,1051.4383,0.112434,-453.857411,-453.85023,-453.849286,-453.889445,27.85,-1458.979132797,-1467.8044193731,-1476.101343371,-1355.69554396 -gdb_54722,[O-]C(=O)C1C2C3[NH2+]C2C13,5.2905,1.22667,1.13578,5.3876,68.21,-0.2582,0.0065,0.2647,1054.7795,0.126855,-437.86744,-437.860693,-437.859749,-437.898476,26.975,-1613.8765919021,-1623.8633976371,-1632.75331764,-1503.589375116 -gdb_54723,CC(=O)C1C2C3CC3C12,2.92344,1.35309,1.32992,2.88,78.42,-0.2125,-0.0104,0.2021,1076.4821,0.15787,-385.827258,-385.818941,-385.817996,-385.860452,32.077,-1873.599429457,-1885.267959312,-1895.936239821,-1745.174065026 -gdb_54724,CC(=O)C1C2C3CC3N12,2.97046,1.40459,1.37344,1.7514,74.81,-0.2305,-0.0202,0.2103,1034.1189,0.14613,-401.864062,-401.855901,-401.854957,-401.896963,31.192,-1748.0900993491,-1758.9673403551,-1769.043252368,-1625.8582487481 -gdb_54725,CC(=O)C1C2C3CN3C12,3.05888,1.34323,1.30989,1.8262,75.27,-0.2254,-0.0198,0.2056,1063.5516,0.146156,-401.865422,-401.857181,-401.856237,-401.898806,31.14,-1748.9435115891,-1759.7705518751,-1769.846463888,-1627.014747835 -gdb_54726,CC(=O)C1C2C3NC3C12,2.95534,1.47381,1.42433,4.0458,75.47,-0.2122,0.0152,0.2275,1008.1365,0.146454,-401.872232,-401.864183,-401.863239,-401.904894,31.132,-1753.2168478791,-1764.1643698931,-1774.240281906,-1630.835022627 -gdb_54727,CC(=O)C1C2C3OC3C12,2.97899,1.51092,1.46315,4.0209,71.16,-0.2255,0.0055,0.231,977.7387,0.133764,-421.757105,-421.749129,-421.748185,-421.7898,30.35,-1693.2445577311,-1703.3493351581,-1712.832251166,-1577.6210044091 -gdb_54728,CC(=O)N1C2C3CC3C12,4.02778,1.15292,1.05068,3.4265,77.7,-0.2248,0.0117,0.2364,1185.716,0.146164,-401.889426,-401.881152,-401.880208,-401.92302,31.143,-1764.006237625,-1774.812570114,-1784.888482127,-1642.209250761 -gdb_54729,CC(=O)N1C2C3NC3C12,3.04465,1.51756,1.4952,4.7625,72.31,-0.2284,0.0324,0.2608,967.8699,0.134877,-417.928833,-417.920913,-417.919968,-417.961586,30.155,-1640.130313444,-1650.269603866,-1659.751892365,-1524.1829654781 -gdb_54730,CC(=O)N1C2C3OC3C12,4.12927,1.16661,1.05892,4.0153,70.31,-0.2374,0.01,0.2474,1141.1065,0.121668,-437.804128,-437.796047,-437.795103,-437.8377,29.664,-1574.147742094,-1583.2974508231,-1592.187370826,-1465.451888132 -gdb_54731,NC(=O)C1C2C3CC3C12,2.99326,1.37975,1.34714,3.6001,74.43,-0.2125,0.0299,0.2423,1038.9827,0.147865,-401.899444,-401.891394,-401.89045,-401.93217,31.614,-1770.292622787,-1781.239517292,-1791.315429305,-1647.950958111 -gdb_54732,NC(=O)C1C2C3CC3N12,3.05188,1.43083,1.39769,2.5163,70.84,-0.2295,0.0221,0.2516,997.5727,0.136018,-417.937128,-417.929147,-417.928203,-417.969715,30.819,-1645.335500599,-1655.436512972,-1664.91942898,-1529.283986139 -gdb_54733,NC(=O)C1C2C3CN3C12,3.10441,1.36756,1.3473,2.3669,71.32,-0.2262,0.0221,0.2483,1021.0738,0.136117,-417.937693,-417.9297,-417.928756,-417.970561,30.718,-1645.6900431841,-1655.783525449,-1665.266441457,-1529.814858753 -gdb_54734,NC(=O)C1C2C3NC3C12,3.04961,1.4573,1.41446,4.5688,71.36,-0.2139,0.0447,0.2586,988.6527,0.136633,-417.941514,-417.933877,-417.932932,-417.973602,30.395,-1648.087755073,-1658.404630542,-1667.886919041,-1531.723113622 -gdb_54735,NC(=O)C1C2C3OC3C12,3.07132,1.5046,1.46268,4.3234,67.28,-0.2286,0.0397,0.2683,953.9938,0.123891,-437.827113,-437.819532,-437.818588,-437.859269,29.671,-1588.571036459,-1598.0344996881,-1606.924419691,-1478.986629753 -gdb_54736,NC(=O)N1C2C3CC3C12,4.27864,1.15899,1.05689,3.1771,73.05,-0.2198,0.0364,0.2562,1150.154,0.1363,-417.955086,-417.947376,-417.946432,-417.98755,30.419,-1656.604307221,-1666.875374533,-1676.358290541,-1540.475609154 -gdb_54737,NC(=O)N1C2C3NC3C12,4.35063,1.16438,1.05972,3.8489,70.07,-0.2157,0.0376,0.2533,1129.1652,0.124547,-433.986015,-433.978429,-433.977485,-434.018398,29.652,-1527.408361738,-1536.868059913,-1545.757979916,-1417.606209409 -gdb_54738,NC(=O)N1C2C3OC3C12,4.40787,1.17063,1.06314,3.1624,65.69,-0.2336,0.0282,0.2618,1106.1854,0.111813,-453.869836,-453.862345,-453.861401,-453.902198,28.896,-1466.775932122,-1475.4066909081,-1483.703614906,-1363.698166237 -gdb_54739,CC(=O)C1C2CC(=O)C12,3.19062,1.29805,1.13243,5.3431,74.26,-0.2372,-0.0308,0.2064,1122.1301,0.134196,-421.836381,-421.827987,-421.827042,-421.869872,31.117,-1742.9909612151,-1752.83343988,-1762.315728379,-1627.8669050571 -gdb_54740,CC(=O)C1C2CC(=O)N12,3.17766,1.37871,1.1883,5.4101,70.59,-0.2461,-0.0433,0.2028,1070.3185,0.122361,-437.881317,-437.873049,-437.872104,-437.914583,30.36,-1622.5845342951,-1631.6168988411,-1640.506191335,-1513.6966625791 -gdb_54741,CC(=O)C1C2N1CC2=O,2.79563,1.2876,1.23659,3.2248,70.09,-0.2516,-0.0408,0.2108,1090.3685,0.12214,-437.866166,-437.857743,-437.856798,-437.900619,30.383,-1613.0771454361,-1622.012246087,-1630.901538581,-1504.9341269031 -gdb_54742,CC(=O)C1C2NC(=O)C12,2.77012,1.36385,1.27459,4.7148,69.14,-0.2436,-0.0351,0.2085,1060.5414,0.12321,-437.89343,-437.885127,-437.884183,-437.927401,30.195,-1630.1855508121,-1639.195952543,-1648.085872546,-1521.740072941 -gdb_54743,CC(=O)C1C2OC(=N)C12,3.34778,1.32657,1.13827,4.7331,71.67,-0.2483,-0.0271,0.2212,1098.2921,0.12253,-437.868013,-437.859758,-437.858814,-437.901481,30.323,-1614.2361545591,-1623.2766767221,-1632.166596725,-1505.4750396611 -gdb_54744,CC(=O)C1C2OC(=O)C12,3.33849,1.35725,1.15662,6.2266,66.21,-0.2581,-0.0348,0.2232,1065.8111,0.110462,-457.771991,-457.763905,-457.762961,-457.805282,29.31,-1566.2524238561,-1574.510442296,-1582.807366294,-1464.117803998 -gdb_54745,CC(=O)N1C2CC(=O)C12,3.88838,1.08321,0.90171,1.3316,72.16,-0.2445,-0.0344,0.21,1250.9017,0.12188,-437.880218,-437.871663,-437.870719,-437.914264,30.651,-1621.8949019041,-1630.747171367,-1639.63709137,-1513.4964872081 -gdb_54746,NC(=O)C1C2CC(=O)C12,2.86208,1.41984,1.19124,1.7575,68.97,-0.25,-0.0219,0.2281,1047.9582,0.12391,-437.906191,-437.897929,-437.896985,-437.940056,30.738,-1638.193193161,-1647.229322761,-1656.119242764,-1529.681199336 -gdb_54747,NC(=O)C1C2CC(=O)N12,3.16285,1.41218,1.21635,6.0694,66.93,-0.242,-0.0155,0.2265,1026.1386,0.112261,-453.952603,-453.944529,-453.943585,-453.985584,29.962,-1518.7129695251,-1526.9778905641,-1535.274814562,-1416.023631711 -gdb_54748,NC(=O)C1C2N1CC2=O,2.74927,1.40831,1.2615,3.2332,65.67,-0.2532,-0.0322,0.221,1025.7269,0.112009,-453.937847,-453.92975,-453.928806,-453.971565,29.916,-1509.453446721,-1517.7039350531,-1526.000859051,-1407.22658304 -gdb_54749,NC(=O)C1C2NC(=O)C12,2.81366,1.38177,1.29628,5.0247,65.49,-0.244,-0.0054,0.2386,1021.7947,0.113304,-453.964974,-453.957055,-453.956111,-453.998515,29.568,-1526.475883364,-1534.838068298,-1543.134992296,-1424.13795059 -gdb_54750,NC(=O)C1C2OC(=N)C12,3.06695,1.31725,1.21046,3.3267,67.23,-0.2495,-0.009,0.2406,1048.8959,0.112895,-453.941691,-453.933887,-453.932943,-453.974573,29.534,-1511.865591317,-1520.2999397861,-1528.596863784,-1409.1141301121 -gdb_54751,NC(=O)C1C2OC(=O)C12,3.09554,1.32779,1.21052,3.0011,62.09,-0.2564,-0.0267,0.2297,1027.1545,0.100885,-473.845016,-473.837379,-473.836435,-473.877829,28.489,-1463.472097237,-1471.122686965,-1478.826614958,-1367.414902044 -gdb_54752,NC(=O)N1C2CC(=O)C12,4.11065,1.08578,0.91727,1.2145,67.71,-0.2431,-0.0316,0.2115,1210.5284,0.111846,-453.94736,-453.939262,-453.938318,-453.980824,30.009,-1515.422939838,-1523.672800661,-1531.969724659,-1413.036688871 -gdb_54753,[O-]C(=O)C1C2CC(=[NH2+])N12,3.04294,1.80392,1.42571,2.9755,64.05,-0.2661,-0.0035,0.2626,902.6982,0.114398,-453.946122,-453.939341,-453.938397,-453.977049,27.242,-1514.6460836961,-1523.7223738721,-1532.01929787,-1410.6678423961 -gdb_54754,[O-]C(=O)C1C2NC(=[NH2+])C12,3.03774,1.80245,1.4064,2.7235,64.15,-0.2457,0.0061,0.2517,905.3025,0.114583,-453.943276,-453.936459,-453.935515,-453.974281,27.468,-1512.8601930821,-1521.913892934,-1530.210816932,-1408.9308974841 -gdb_54755,CC(=O)C1C2CC1(C)C2,2.57401,1.38165,1.14301,2.6927,83.8,-0.2353,-0.0134,0.2218,1185.1174,0.181275,-387.068104,-387.058999,-387.058055,-387.102227,34.473,-2024.3898421571,-2037.341000408,-2049.195900436,-1883.176471815 -gdb_54756,CC(=O)C1C2CC1(C)O2,2.70648,1.33403,1.12796,2.0996,76.33,-0.2333,-0.0244,0.2089,1163.5909,0.156471,-422.982732,-422.973689,-422.972745,-423.017006,33.591,-1834.4849109601,-1845.6972417721,-1856.36614979,-1706.481232577 -gdb_54757,CC(=O)C1C2CC1(O)C2,2.63891,1.44387,1.15949,2.6659,76.11,-0.235,-0.0107,0.2243,1122.779,0.157665,-422.996554,-422.987724,-422.986779,-423.030377,33.319,-1843.1583403581,-1854.5043305871,-1865.172611096,-1714.871655416 -gdb_54758,CC(=O)C1N2CC1(C)C2,2.59353,1.39331,1.1575,3.8907,80.33,-0.2323,-0.0218,0.2105,1163.131,0.16954,-403.089769,-403.08076,-403.079816,-403.123807,33.733,-1889.380653298,-1901.50287216,-1912.764776183,-1754.491318658 -gdb_54759,CC(=O)C1N2CC1(O)C2,2.65855,1.45286,1.17308,3.6076,72.98,-0.2422,-0.0191,0.2231,1101.912,0.146002,-439.020345,-439.011622,-439.010677,-439.054049,32.517,-1709.4832356331,-1720.007189072,-1730.082473576,-1587.499251087 -gdb_54760,CC(=O)N1C2CC1(C)C2,2.66905,1.52692,1.16444,3.3051,81.08,-0.2265,0.0202,0.2467,1129.0769,0.169488,-403.121455,-403.11242,-403.111476,-403.155312,33.878,-1909.263903472,-1921.3698071,-1932.631711123,-1774.260989703 -gdb_54761,CC12CC(C1)C2C(N)=O,2.72889,1.39083,1.14667,3.1498,80.1,-0.2395,0.0269,0.2664,1149.9822,0.171038,-403.140734,-403.131822,-403.130878,-403.174759,34.108,-1921.3616494831,-1933.5447367181,-1944.806640741,-1786.4641572261 -gdb_54762,CC12CC(C1)N2C(N)=O,2.73276,1.56085,1.19607,2.9674,77.02,-0.2293,0.0448,0.2741,1083.6934,0.159624,-419.186676,-419.178206,-419.177262,-419.219559,33.06,-1801.586496617,-1813.1577625771,-1823.826670595,-1672.3497630491 -gdb_54763,CC12CC([NH2+]1)C2C([O-])=O,2.78702,1.33606,1.25905,6.148,72.83,-0.2487,0.0162,0.2648,1087.5342,0.148458,-439.064975,-439.057118,-439.056174,-439.097448,30.397,-1737.4889623031,-1748.5563385361,-1758.632250549,-1614.732514178 -gdb_54764,CC12CC(O1)C2C(N)=O,2.81742,1.31749,1.24374,2.8882,72.95,-0.2359,0.0235,0.2593,1098.2388,0.146996,-439.060873,-439.052396,-439.051452,-439.094231,32.545,-1734.9149203851,-1745.593241038,-1755.669153051,-1612.713817725 -gdb_54765,CC12CN(C1)C2C(N)=O,2.68305,1.50902,1.1454,2.0411,76.04,-0.2399,0.0279,0.2677,1110.6296,0.159729,-419.167709,-419.159068,-419.158124,-419.201045,33.054,-1789.6845334141,-1801.1484953351,-1811.817403353,-1660.7320614231 -gdb_54766,CC12C[NH+](C1)C2C([O-])=O,2.63327,1.55814,1.19435,10.1043,73.42,-0.194,0.0139,0.2079,1067.6782,0.148042,-439.013163,-439.004994,-439.00405,-439.046236,30.879,-1704.9764659951,-1715.8480594201,-1725.923971433,-1582.5965232701 -gdb_54767,NC(=O)C1C2CC1(O)C2,2.79112,1.49855,1.16684,4.2986,72.2,-0.2521,0.0195,0.2715,1075.9222,0.147981,-439.071949,-439.063593,-439.062649,-439.105224,32.319,-1741.8652100691,-1752.619459311,-1762.695371324,-1619.612024162 -gdb_54768,NC(=O)C1N2CC1(O)C2,2.75017,1.53621,1.16692,5.2296,68.95,-0.2421,0.025,0.2671,1054.1723,0.136136,-455.092729,-455.084419,-455.083475,-455.125923,31.804,-1606.300675745,-1616.1946101481,-1625.677526156,-1490.374035576 -gdb_54769,[NH3+]C12CC(C1)C2C([O-])=O,2.72519,1.52789,1.17593,5.9537,72.01,-0.2488,0.0224,0.2712,1066.7721,0.149204,-439.069282,-439.061469,-439.060525,-439.101713,30.791,-1740.1916435661,-1751.2866301951,-1761.362542208,-1617.4088400631 -gdb_54770,[NH3+]C12CN(C1)C2C([O-])=O,2.73282,1.56511,1.18482,6.7504,68.86,-0.2544,0.0096,0.264,1042.9606,0.137359,-455.09,-455.082253,-455.081308,-455.122417,30.135,-1604.588203684,-1614.8354256541,-1624.317714153,-1488.1739890221 -gdb_54771,CC(=O)C1C2CC1C2=O,3.85929,1.11274,1.004,2.3509,73.7,-0.2468,-0.0296,0.2172,1195.6013,0.13456,-421.80704,-421.798713,-421.797769,-421.840758,30.577,-1724.579219646,-1734.4637414141,-1743.946657422,-1609.597608031 -gdb_54772,CC(=O)C1C2NC1C2=O,4.12612,1.09836,1.01835,2.3,70.49,-0.2507,-0.0246,0.2261,1168.6476,0.122847,-437.840115,-437.831873,-437.830929,-437.874002,29.923,-1596.7299084771,-1605.778588257,-1614.66850826,-1488.2317198501 -gdb_54773,CC(=O)C1C2OC1C2=O,4.10437,1.1132,0.99035,1.7149,67.39,-0.2579,-0.0338,0.2241,1161.7866,0.109621,-457.711488,-457.703224,-457.70228,-457.746056,29.561,-1528.2862468291,-1536.432568667,-1544.729492665,-1426.952955964 -gdb_54774,CC(=O)N1C2CC1C2=O,3.80256,1.1456,1.08173,3.0925,71.22,-0.2471,-0.0159,0.2312,1140.1335,0.12237,-437.850444,-437.842165,-437.841221,-437.88396,30.062,-1603.211448938,-1612.236910885,-1621.126830888,-1494.4804544721 -gdb_54775,NC(=O)C1C2CC1C2=O,4.03091,1.11969,1.01235,3.5026,69.84,-0.2439,0.006,0.2499,1157.711,0.124334,-437.878852,-437.870659,-437.869715,-437.912399,30.253,-1621.03772461,-1630.117152331,-1639.007072334,-1512.326182923 -gdb_54776,NC(=O)C1C2NC1C2=O,4.21749,1.11605,0.98544,3.6085,67.92,-0.2506,-0.0168,0.2338,1150.0604,0.1133,-453.915503,-453.907674,-453.90673,-453.94941,29.012,-1495.432385625,-1503.851046369,-1512.147970367,-1393.324121145 -gdb_54777,NC(=O)C1C2OC1C2=O,4.28377,1.1249,0.99173,2.3845,63.84,-0.2579,-0.0314,0.2264,1130.0504,0.099893,-473.787295,-473.779472,-473.778528,-473.820633,28.775,-1427.251650248,-1434.785523302,-1442.489451295,-1331.52389728 -gdb_54778,NC(=O)N1C2CC1C2=O,4.05864,1.16585,1.09176,3.0134,66.86,-0.2486,-0.012,0.2366,1097.4249,0.112496,-453.915745,-453.908014,-453.90707,-453.94832,29.245,-1495.584242803,-1504.064399429,-1512.361323427,-1392.640136335 -gdb_54779,CC(=O)C1C2CC1C=C2,3.57311,1.26416,1.13706,2.4524,79.77,-0.2251,-0.0197,0.2054,1136.3265,0.159289,-385.873094,-385.865036,-385.864092,-385.906258,31.113,-1902.361931981,-1914.192986667,-1924.861894685,-1773.91774228 -gdb_54780,CC(=O)C1C2OC1C=C2,3.70995,1.28497,1.15197,2.371,72.16,-0.2353,-0.0304,0.2049,1086.9956,0.134993,-421.788033,-421.780199,-421.779254,-421.8214,29.813,-1712.652156083,-1722.8460397881,-1732.328328287,-1597.450288809 -gdb_54781,CC(=O)N1C2CC1C=C2,3.50454,1.34407,1.19878,3.7164,77.28,-0.2274,-0.0068,0.2206,1083.4779,0.147667,-401.92687,-401.918923,-401.917979,-401.959728,30.38,-1787.502684621,-1798.514212553,-1808.590124566,-1665.243851133 -gdb_54782,NC(=O)C1C2CC1C=C2,3.69428,1.27542,1.15114,3.3013,76.09,-0.2256,0.003,0.2286,1098.3872,0.149063,-401.944718,-401.936787,-401.935843,-401.977818,30.796,-1798.702465253,-1809.724033329,-1819.799945342,-1676.595488943 -gdb_54783,NC(=O)C1C2OC1C=C2,3.90133,1.28308,1.16673,2.6634,68.76,-0.2341,-0.0221,0.2119,1054.7035,0.125336,-437.865123,-437.857719,-437.856774,-437.897551,28.949,-1612.422653549,-1621.997185871,-1630.886478365,-1503.008929291 -gdb_54784,NC(=O)N1C2CC1C=C2,3.68957,1.37024,1.2219,3.2919,72.91,-0.2308,-0.0035,0.2273,1039.5742,0.137797,-417.990725,-417.983344,-417.9824,-418.022585,29.534,-1678.968100472,-1689.445618245,-1698.928534253,-1562.460386969 -gdb_54785,[O-]C(=O)C1C2[NH2+]C1C=C2,3.89597,1.29093,1.18077,5.9719,68.71,-0.2404,-0.0316,0.2088,1042.9196,0.126927,-437.870956,-437.864194,-437.86325,-437.902322,26.894,-1616.082913546,-1626.060306646,-1634.950226649,-1506.0027747301 -gdb_54786,CC(=O)C1C2CC1CC2,3.35298,1.22133,1.10497,2.5481,82.56,-0.2382,-0.0112,0.2269,1200.2828,0.18378,-387.104476,-387.096174,-387.09523,-387.137762,32.201,-2047.213599505,-2060.668647483,-2072.523547511,-1905.47500413 -gdb_54787,CC(=O)C1C2CC1OC2,3.49952,1.22573,1.10793,1.3835,76.01,-0.2411,-0.0194,0.2217,1157.617,0.159526,-423.020453,-423.01239,-423.011446,-423.053648,30.791,-1858.155177949,-1869.982467581,-1880.651375599,-1729.474417355 -gdb_54788,CC(=O)C1C2CCC1O2,3.04496,1.3629,1.22584,1.9465,74.33,-0.2399,-0.0234,0.2165,1096.4348,0.159534,-423.024103,-423.015929,-423.014985,-423.057841,30.891,-1860.4455857991,-1872.2032219321,-1882.87212995,-1732.105562592 -gdb_54789,CC(=O)N1C2CC1CC2,2.92736,1.42639,1.31583,3.4925,79.03,-0.2317,0.022,0.2537,1077.5858,0.172304,-403.165636,-403.157377,-403.156433,-403.199052,31.438,-1936.987878601,-1949.580729213,-1960.842633236,-1801.708233363 -gdb_54790,NC(=O)C1C2CC1CC2,3.46099,1.22751,1.11712,3.3161,78.94,-0.2403,0.0284,0.2687,1163.5546,0.173574,-403.175942,-403.167794,-403.16685,-403.209293,31.832,-1943.454986355,-1956.117490466,-1967.379394489,-1808.134553032 -gdb_54791,NC(=O)C1C2CC1OC2,3.61775,1.23091,1.11877,2.4794,72.29,-0.2405,0.0205,0.261,1121.4386,0.149302,-439.092248,-439.084287,-439.083343,-439.12556,30.449,-1754.60301526,-1765.6051305571,-1775.68104257,-1632.3730471861 -gdb_54792,NC(=O)C1C2CCC1O2,3.20332,1.38014,1.1984,3.0881,71.56,-0.2418,0.0139,0.2557,1069.8597,0.149531,-439.096702,-439.088747,-439.087802,-439.129865,30.471,-1757.397940346,-1768.4038206971,-1778.479105201,-1635.074473431 -gdb_54793,NC(=O)N1C2CC1CC2,3.4184,1.32563,1.18203,3.3891,75.84,-0.2304,0.05,0.2804,1102.5711,0.162314,-419.225735,-419.218032,-419.217088,-419.257997,30.703,-1826.096370648,-1838.148936011,-1848.817844029,-1696.469953991 -gdb_54794,[O-]C(=O)C1C2CC1[NH2+]C2,3.55167,1.2532,1.13449,13.9888,75.74,-0.1721,-0.0108,0.1612,1105.3334,0.150251,-439.034641,-439.027085,-439.026141,-439.067885,29.108,-1718.4541042971,-1729.710360739,-1739.786272752,-1596.181465611 -gdb_54795,[O-]C(=O)C1C2CCC1[NH2+]2,2.99366,1.4634,1.37185,12.6738,72.3,-0.1767,-0.0053,0.1713,1002.2116,0.1506,-439.046692,-439.039275,-439.03833,-439.07902,29.014,-1726.0162152561,-1737.359695449,-1747.434979953,-1603.1687783261 -gdb_54796,[O-]C(=O)C1C2C[NH+]1CC2,3.58475,1.3235,1.17907,10.0611,71.56,-0.1965,0.0344,0.2309,1073.5987,0.150774,-439.058326,-439.051078,-439.050134,-439.090433,28.305,-1733.3166549621,-1744.7661841761,-1754.842096189,-1610.330538543 -gdb_54797,CC(=N)N1C2CC2C1=O,2.60534,1.63171,1.09228,1.2306,76.09,-0.2412,-0.0126,0.2286,1098.238,0.135797,-418.013553,-418.00514,-418.004196,-418.047226,30.831,-1693.292875924,-1703.122804409,-1712.605720417,-1577.922836238 -gdb_54798,CC(=O)C1C2CC2C1=O,2.46773,1.60275,1.1071,2.1772,73.76,-0.241,-0.0259,0.2151,1098.8657,0.134184,-421.837858,-421.829394,-421.82845,-421.871377,31.196,-1743.9177920081,-1753.716345043,-1763.199261051,-1628.811306102 -gdb_54799,CC(=O)C1C2CN2C1=O,2.60293,1.5775,1.12643,2.0529,69.42,-0.2506,-0.0343,0.2163,1071.0152,0.122562,-437.882563,-437.874212,-437.873268,-437.916073,30.278,-1623.3664105091,-1632.3466918081,-1641.236611811,-1514.6316509891 -gdb_54800,CC(=O)C1C2NC2C1=O,2.48615,1.61618,1.10151,3.0627,70.1,-0.2418,-0.0315,0.2103,1081.9061,0.122161,-437.868166,-437.859679,-437.858735,-437.902022,30.636,-1614.332163436,-1623.227103511,-1632.117023514,-1505.8145220301 -gdb_54801,CC(=O)N1C2CC2C1=N,2.58415,1.61147,1.08158,0.8519,76.14,-0.2504,-0.0136,0.2368,1104.289,0.13559,-418.009367,-418.001042,-418.000098,-418.04263,30.946,-1690.66612325,-1700.551272527,-1710.034188535,-1575.038804874 -gdb_54802,CC(=O)N1C2CC2C1=O,2.62288,1.61615,1.08676,2.2788,71.27,-0.2576,-0.0267,0.2309,1084.6551,0.123235,-437.91427,-437.905903,-437.904959,-437.948089,30.044,-1643.262838372,-1652.2330795271,-1661.12299953,-1534.721979133 -gdb_54803,NC(=N)N1C2CC2C1=O,2.66089,1.68235,1.1224,1.1059,71.85,-0.2324,-0.0093,0.223,1052.8142,0.125471,-434.073448,-434.065541,-434.064597,-434.106008,30.292,-1582.273356135,-1591.531623921,-1600.421543924,-1472.582272899 -gdb_54804,NC(=O)C1C2CC2C1=O,2.49658,1.66436,1.12929,1.4328,69.37,-0.2425,-0.0245,0.218,1052.9421,0.124345,-437.910841,-437.902761,-437.901817,-437.94397,30.385,-1641.111110011,-1650.261446249,-1659.151366252,-1532.137269562 -gdb_54805,NC(=O)C1C2CN2C1=O,2.63806,1.63054,1.14444,0.6288,65.16,-0.2502,-0.0276,0.2226,1027.6458,0.112746,-453.955607,-453.947638,-453.946694,-453.988703,29.495,-1520.598006561,-1528.928816045,-1537.225740043,-1417.980832282 -gdb_54806,NC(=O)C1C2NC2C1=O,2.54476,1.65251,1.13445,2.5016,65.9,-0.2428,-0.0341,0.2087,1035.5184,0.112525,-453.941759,-453.933734,-453.93279,-453.97479,29.828,-1511.908261929,-1520.203930909,-1528.500854907,-1409.250299565 -gdb_54807,NC(=O)C1C2OC2C1=O,2.57762,1.66791,1.14482,2.4506,62.07,-0.249,-0.0463,0.2027,1012.8973,0.099771,-473.821845,-473.813909,-473.812965,-473.854923,29.011,-1448.932086198,-1456.395050735,-1464.098978728,-1353.04118089 -gdb_54808,NC(=O)C1N2CC2C1=O,2.52138,1.71537,1.14457,1.5704,66.21,-0.2523,-0.0377,0.2146,1023.3796,0.112396,-453.943001,-453.935027,-453.934083,-453.976,29.654,-1512.687628107,-1521.015300046,-1529.312224044,-1410.009585455 -gdb_54809,NC(=O)N1C2CC2C1=N,2.64578,1.65905,1.11353,1.4146,71.8,-0.2486,0.0009,0.2495,1058.262,0.125382,-434.072721,-434.064766,-434.063822,-434.105537,30.241,-1581.817157092,-1591.045304446,-1599.935224449,-1472.28671616 -gdb_54810,NC(=O)N1C2CC2C1=O,2.68636,1.6699,1.12255,1.8978,66.81,-0.2598,-0.0166,0.2432,1035.3559,0.113195,-453.982728,-453.974822,-453.973877,-454.015487,29.417,-1537.61667815,-1545.9870207011,-1554.28331719,-1434.788033338 -gdb_54811,[O-]C(=O)C1C2CN2C1=[NH2+],3.04127,0.9414,0.78111,1.0397,66.96,-0.1954,0.0257,0.2211,1400.9967,0.110016,-453.93496,-453.925382,-453.924438,-453.972672,31.961,-1507.6418282381,-1514.9629757411,-1523.259899739,-1407.9212355031 -gdb_54812,CC(=O)C1C2C=CCN12,2.87138,1.46134,1.35725,1.0669,76.29,-0.2238,-0.0247,0.199,1038.8268,0.146896,-401.937325,-401.929004,-401.92806,-401.970984,30.955,-1794.0632912161,-1804.8401307821,-1814.916042795,-1672.307092437 -gdb_54813,CC(=O)C1C2CC=CC12,3.05321,1.3712,1.26667,2.3787,81.12,-0.222,-0.0088,0.2131,1095.582,0.159262,-385.908797,-385.900507,-385.899563,-385.941998,31.622,-1924.765885808,-1936.451358406,-1947.120266424,-1796.34491394 -gdb_54814,CC(=O)C1C2CN=CN12,3.07724,1.43669,1.32348,4.0122,72.72,-0.2394,-0.0313,0.2081,1030.6754,0.135729,-418.001058,-417.99286,-417.991916,-418.034838,29.757,-1685.4521509691,-1695.4169938891,-1704.899909897,-1570.149254746 -gdb_54815,CC(=O)C1C2OC=NC12,3.36042,1.42665,1.30362,3.2713,69.25,-0.239,-0.017,0.222,1015.4321,0.124234,-437.8946,-437.886856,-437.885911,-437.927334,28.66,-1630.9197363421,-1640.2809156041,-1649.170208098,-1521.698029838 -gdb_54816,CC(=O)N1C2CC=CC12,2.75543,1.55653,1.40613,3.064,76.33,-0.2386,-0.0085,0.2301,1011.2713,0.147711,-401.963906,-401.95574,-401.954795,-401.997065,30.617,-1810.743107945,-1821.617211406,-1831.69249591,-1688.6731546661 -gdb_54817,NC(=O)C1C2C=CCN12,3.11797,1.44821,1.32388,3.0335,73.79,-0.2195,0.0092,0.2287,1016.6622,0.137222,-418.01311,-418.00523,-418.004286,-418.045873,30.335,-1693.014889437,-1703.179280219,-1712.662196227,-1577.073816561 -gdb_54818,NC(=O)C1C2CC=CC12,2.77708,1.48697,1.38833,3.1226,75.67,-0.2284,0.0163,0.2447,1019.8169,0.149098,-401.978676,-401.970639,-401.969695,-402.011973,31.129,-1820.011415875,-1830.966467997,-1841.04238001,-1698.028058838 -gdb_54819,NC(=O)C1C2CN=CN12,2.96128,1.51865,1.40163,4.8965,68.23,-0.2409,0.0062,0.2471,972.0415,0.125518,-434.07189,-434.063905,-434.062961,-434.105168,29.426,-1581.295697113,-1590.505019197,-1599.3949392,-1472.055165339 -gdb_54820,NC(=O)C1C2OC=NC12,3.37385,1.46198,1.32719,3.8001,65.24,-0.2426,0.0139,0.2565,973.0891,0.114161,-453.964129,-453.956686,-453.955742,-453.996416,28.163,-1525.9456382591,-1534.606517477,-1542.903441475,-1422.820809199 -gdb_54821,NC(=O)N1C2CC=CC12,2.81249,1.58829,1.45242,2.8864,72.41,-0.2366,0.0017,0.2383,970.8084,0.137784,-418.029269,-418.021617,-418.020673,-418.061416,29.956,-1703.154807368,-1713.462270202,-1722.94518621,-1586.827188948 -gdb_54822,[O-]C(=O)C1C2C[NH+]=CN12,3.20824,1.78464,1.57727,3.0405,62.83,-0.2578,-0.007,0.2508,861.3459,0.11652,-453.961576,-453.955403,-453.954459,-453.992192,24.674,-1524.343607782,-1533.8014234301,-1542.098347428,-1420.170211183 -gdb_54823,[O-]C(=O)C1C2NC=[NH+]C12,3.1642,1.85732,1.62773,3.1328,63.34,-0.2435,0.011,0.2545,840.4666,0.117427,-453.97025,-453.964361,-453.963417,-454.000429,24.582,-1529.7866208481,-1539.4226490521,-1547.71957305,-1425.339002816 -gdb_54824,CC(=O)C1C2CCC12C,2.55074,1.34956,1.09386,2.6723,84.48,-0.2274,-0.0088,0.2186,1224.9233,0.181154,-387.09121,-387.081853,-387.080908,-387.125653,35.147,-2038.889065111,-2051.6820910941,-2063.536363613,-1897.876497649 -gdb_54825,CC(=O)C1C2CCC12O,2.63708,1.33856,1.09787,1.9342,77.27,-0.2304,-0.0117,0.2187,1178.5976,0.157527,-423.014519,-423.005471,-423.004527,-423.048556,34,-1854.4315395431,-1865.6407328101,-1876.309640828,-1726.2791415271 -gdb_54826,CC(=O)C1C2COC12C,2.64433,1.4013,1.11755,3.5975,77.55,-0.2275,-0.0102,0.2172,1166.6208,0.15695,-423.008388,-422.999243,-422.998299,-423.042607,33.654,-1850.5842818641,-1861.732606758,-1872.401514776,-1722.5460904861 -gdb_54827,CC(=O)C1C2OCC12C,2.68886,1.3057,1.13072,3.5832,77.39,-0.2283,-0.0112,0.2171,1185.5592,0.156898,-423.004353,-422.995161,-422.994217,-423.038724,33.635,-1848.052283049,-1859.1711150201,-1869.840023038,-1720.1094730391 -gdb_54828,CC(=O)C1C2OCC12O,2.73487,1.31541,1.14673,3.1186,70.01,-0.2268,-0.0148,0.212,1132.5905,0.133316,-458.92528,-458.916486,-458.915542,-458.959212,32.374,-1662.1000310431,-1671.6908785991,-1681.1737946071,-1546.9966826821 -gdb_54829,CC(=O)C1N2CCC12C,2.66833,1.36772,1.10861,2.1326,81.27,-0.2346,-0.0227,0.2119,1192.4398,0.169316,-403.128354,-403.119124,-403.11818,-403.162602,34.411,-1913.593088063,-1925.576627436,-1936.838531459,-1778.835530313 -gdb_54830,CC(=O)N1C2CCC12C,2.75823,1.36663,1.04913,3.4047,81.86,-0.2292,0.0176,0.2468,1209.0289,0.169038,-403.143521,-403.13409,-403.133146,-403.177889,34.628,-1923.110517066,-1934.96792713,-1946.229831153,-1788.428260396 -gdb_54831,CC12CCC1C2C(N)=O,2.59842,1.36312,1.11239,3.2836,80.7,-0.2314,0.0293,0.2607,1183.6966,0.170958,-403.161927,-403.15278,-403.151836,-403.195864,34.776,-1934.6604477201,-1946.6960703401,-1957.957974363,-1799.7077346711 -gdb_54832,CC12CCC1N2C(N)=O,2.86469,1.38963,1.0619,3.2117,77.55,-0.228,0.0434,0.2714,1167.2121,0.159096,-419.208788,-419.199906,-419.198962,-419.242245,33.85,-1815.4619756251,-1826.7747078771,-1837.443615895,-1686.5854322231 -gdb_54833,CC12CCN1C2C(N)=O,2.77311,1.31493,1.236,1.8183,75.22,-0.232,0.0161,0.2481,1125.4907,0.15893,-419.19883,-419.189704,-419.18876,-419.232927,34.102,-1809.213241003,-1820.3728610591,-1831.041769077,-1680.7383033611 -gdb_54834,CC12C[NH2+]C1C2C([O-])=O,2.60614,1.4636,1.12915,6.5597,72.31,-0.2382,0.0245,0.2627,1114.3209,0.148425,-439.081243,-439.073147,-439.072203,-439.113924,30.988,-1747.697278715,-1758.6146802971,-1768.6905923101,-1625.0713524621 -gdb_54835,CC12COC1C2C(N)=O,2.60065,1.44505,1.11137,3.1327,72.64,-0.2325,0.029,0.2615,1127.7055,0.147479,-439.078605,-439.070015,-439.069071,-439.111967,32.553,-1746.0419099731,-1756.6493221091,-1766.725234122,-1623.843317349 -gdb_54836,CC12[NH2+]CC1C2C([O-])=O,2.72367,1.35307,1.20069,6.6605,72.38,-0.238,0.0247,0.2627,1107.7759,0.148448,-439.083558,-439.07548,-439.074536,-439.116188,30.982,-1749.1499620501,-1760.0786587941,-1770.1545708071,-1626.4920328381 -gdb_54837,CC12OCC1C2C(N)=O,2.66697,1.43926,1.13378,3.8202,73.06,-0.2304,0.0241,0.2545,1123.0103,0.146846,-439.078458,-439.069586,-439.068641,-439.112695,33.142,-1745.9496661501,-1756.3801207481,-1766.455405252,-1624.300143901 -gdb_54838,NC(=O)C1C2CCC12O,2.67897,1.35502,1.11811,2.8083,73.35,-0.2351,0.0254,0.2605,1136.0945,0.147481,-439.08527,-439.076517,-439.075573,-439.118753,33.509,-1750.224257458,-1760.729385627,-1770.80529764,-1628.1015934231 -gdb_54839,NC(=O)C1C2OCC12O,2.65225,1.45544,1.11996,2.014,65.18,-0.2362,0.0246,0.2607,1076.386,0.123762,-475.000121,-474.991818,-474.990874,-475.033276,31.434,-1560.459260768,-1569.46903499,-1578.358954993,-1451.245711881 -gdb_54840,[NH3+]C12CCC1C2C([O-])=O,2.51083,1.4721,1.18336,4.8911,71.7,-0.2248,0.0104,0.2352,1092.2253,0.148002,-439.080798,-439.072243,-439.071299,-439.114643,32.48,-1747.4180372101,-1758.0474121611,-1768.1233241741,-1625.5225314331 -gdb_54841,[NH3+]C12CNC1C2C([O-])=O,2.6309,1.35792,1.21901,6.0682,68.37,-0.2125,0.0141,0.2266,1084.5022,0.13649,-455.109943,-455.101489,-455.100545,-455.143348,31.993,-1617.102615671,-1626.9061887781,-1636.3891047861,-1501.3083799011 -gdb_54842,[NH3+]C12COC1C2C([O-])=O,2.65871,1.37384,1.21489,5.7169,64.62,-0.2304,0.0054,0.2359,1066.1321,0.1237,-474.990243,-474.981892,-474.980948,-475.023756,31.084,-1554.2607268661,-1563.2403806561,-1572.1303006591,-1445.2718262011 -gdb_54843,OC12C[NH2+]C1C2C([O-])=O,2.66612,1.46968,1.13699,5.171,64.96,-0.2427,0.0191,0.2618,1063.6021,0.12475,-475.003634,-474.995849,-474.994905,-475.036007,29.824,-1562.6636998851,-1571.9985237691,-1580.888443772,-1452.95943896 -gdb_54844,CC(=O)C1C2CCCC12,2.91504,1.30929,1.20674,2.4592,82.87,-0.2355,-0.0086,0.2269,1165.4438,0.183363,-387.116958,-387.108057,-387.107112,-387.151453,33.115,-2055.0461668431,-2068.12533693,-2079.979609449,-1914.066229849 -gdb_54845,CC(=O)C1C2CCCN12,3.00303,1.34937,1.24182,1.6326,79.92,-0.2296,-0.0213,0.2084,1124.2068,0.171616,-403.152262,-403.143634,-403.14269,-403.186052,32.227,-1928.5955732351,-1940.9568730261,-1952.218777049,-1793.550616363 -gdb_54846,CC(=O)C1C2CCOC12,3.0593,1.3399,1.23752,2.8248,76.34,-0.229,-0.0101,0.2189,1110.792,0.159317,-423.034693,-423.026166,-423.025221,-423.068385,31.566,-1867.0909061091,-1878.627031565,-1889.295312074,-1738.722017488 -gdb_54847,CC(=O)C1C2COCC12,2.62631,1.49469,1.4009,3.4539,74.87,-0.2369,-0.0089,0.228,1041.5682,0.15913,-423.033924,-423.025456,-423.024511,-423.067714,31.44,-1866.6083516881,-1878.1815001751,-1888.849780684,-1738.3009589491 -gdb_54848,CC(=O)C1C2OCOC12,3.24902,1.35592,1.24422,3.1684,69.62,-0.2318,-0.0143,0.2176,1067.7045,0.134925,-458.95153,-458.943216,-458.942271,-458.985075,30.083,-1678.5721422931,-1688.464194169,-1697.946482668,-1563.225947949 -gdb_54849,CC(=O)N1C2CCCC12,2.60337,1.50322,1.36009,3.4201,78.79,-0.2379,0.0174,0.2553,1066.9148,0.171856,-403.175069,-403.166493,-403.165548,-403.208741,32.097,-1942.907170998,-1955.301101257,-1966.562377771,-1807.788168064 -gdb_54850,CC(=O)N1C2COCC12,2.69896,1.57212,1.43568,3.6797,72.15,-0.2424,0.0141,0.2566,1000.1882,0.147948,-439.091754,-439.083595,-439.082651,-439.124739,30.297,-1754.293025814,-1765.1708943291,-1775.246806342,-1631.857862297 -gdb_54851,NC(=O)C1C2CCCC12,2.5796,1.44897,1.35268,3.3691,77.64,-0.2373,0.0282,0.2655,1072.8572,0.172982,-403.186896,-403.178219,-403.177275,-403.221392,32.807,-1950.328719941,-1962.659271791,-1973.921175814,-1815.726784423 -gdb_54852,NC(=O)C1C2CCCN12,2.63254,1.50049,1.39776,2.2165,74.02,-0.2258,0.0167,0.2425,1032.4795,0.161258,-419.221779,-419.213324,-419.21238,-419.255391,31.961,-1823.6139450441,-1835.194623639,-1845.863531657,-1694.834665537 -gdb_54853,NC(=O)C1C2CCOC12,3.04644,1.35568,1.24693,3.57,71.43,-0.2358,0.0271,0.2628,1065.2245,0.149791,-439.10511,-439.097218,-439.096274,-439.137949,30.425,-1762.6740360181,-1773.7194494361,-1783.795361449,-1640.147256187 -gdb_54854,NC(=O)C1C2COCC12,2.66642,1.52438,1.43357,3.9076,71.07,-0.2381,0.031,0.2691,1002.7395,0.14906,-439.106253,-439.098063,-439.097118,-439.139196,31.044,-1763.391278805,-1774.2496945411,-1784.324979045,-1640.9297599101 -gdb_54855,NC(=O)C1C2OCOC12,3.17886,1.38822,1.27757,3.8587,64.48,-0.2401,0.0272,0.2673,1015.492,0.125279,-475.022773,-475.014999,-475.014055,-475.055684,29.135,-1574.673594636,-1584.015321119,-1592.905241122,-1465.306933553 -gdb_54856,NC(=O)N1C2CCCC12,2.62916,1.55356,1.42069,3.2438,74.78,-0.2409,0.0461,0.287,1018.9853,0.162059,-419.241029,-419.233019,-419.232075,-419.273532,31.301,-1835.693493294,-1847.553413394,-1858.222321412,-1706.218306306 -gdb_54857,NC(=O)N1C2COCC12,2.7462,1.60891,1.48231,3.7709,68.28,-0.2449,0.0452,0.2902,960.1326,0.13789,-455.157616,-455.149899,-455.148955,-455.189814,29.651,-1647.017852228,-1657.2838994681,-1666.766815476,-1530.466213095 -gdb_54858,[O-]C(=O)C1C2CC[NH2+]C12,3.08797,1.35679,1.25369,6.5506,71.27,-0.241,0.0247,0.2657,1059.7851,0.150753,-439.109756,-439.102386,-439.101442,-439.141834,28.903,-1765.5894428321,-1776.962415948,-1787.038327961,-1642.5851286521 -gdb_54859,[O-]C(=O)C1C2C[NH2+]CC12,2.97548,1.40157,1.2591,6.8305,71.75,-0.2359,0.0293,0.2652,1052.1085,0.151089,-439.114119,-439.106834,-439.10589,-439.146058,28.558,-1768.3272645991,-1779.75357598,-1789.829487993,-1645.235726668 -gdb_54860,CC(=O)C1C=CC2CC12,3.2319,1.34553,1.09737,2.3491,80.61,-0.2289,-0.0132,0.2158,1148.6259,0.159013,-385.904949,-385.896553,-385.895609,-385.938762,31.816,-1922.351231176,-1933.97018782,-1944.639095838,-1794.314294816 -gdb_54861,CC(=O)C1C=CC2CN12,3.08812,1.47219,1.14342,1.7997,76.26,-0.2262,-0.0157,0.2105,1085.1643,0.146998,-401.942131,-401.933853,-401.932909,-401.975905,30.941,-1797.0790994701,-1807.882921923,-1817.958833936,-1675.395064226 -gdb_54862,CC(=O)C1C=CC2NC12,3.10346,1.31014,1.23284,3.2061,77.09,-0.2316,-0.0054,0.2262,1086.081,0.147958,-401.945345,-401.93726,-401.936316,-401.978361,30.845,-1799.095913396,-1810.020845086,-1820.096757099,-1676.93622633 -gdb_54863,CC(=O)C1C=CC2OC12,3.16957,1.31751,1.24563,2.9764,73,-0.2408,-0.0176,0.2231,1062.9632,0.135148,-421.828495,-421.820488,-421.819544,-421.861474,30.121,-1738.042425241,-1748.1277498891,-1757.610665897,-1622.597084475 -gdb_54864,CC(=O)C1N=CN2CC12,3.25736,1.44674,1.13046,0.7296,72.51,-0.2409,-0.0227,0.2182,1076.743,0.135883,-418.004661,-417.996534,-417.99559,-418.038355,29.792,-1687.713065896,-1697.722461955,-1707.205377963,-1572.3562038991 -gdb_54865,CC(=O)N1C=CC2CC12,3.41096,1.35734,1.04656,2.9456,80.84,-0.2073,-0.0042,0.2031,1148.7308,0.148295,-401.977999,-401.969973,-401.969029,-402.010703,30.878,-1819.586592282,-1830.548547003,-1840.624459016,-1697.231122408 -gdb_54866,CC(=O)N1C=NC2CC12,3.49545,1.36193,1.05668,1.0916,75.64,-0.2373,-0.0232,0.2141,1122.9163,0.136844,-418.036996,-418.029113,-418.028168,-418.069705,29.674,-1708.003569411,-1718.166077666,-1727.648366165,-1592.028611049 -gdb_54867,NC(=O)C1C=CC2CC12,3.24462,1.30974,1.2143,3.3904,76.69,-0.2295,0.0188,0.2483,1088.725,0.148926,-401.97793,-401.969707,-401.968763,-402.01132,31.383,-1819.543294161,-1830.381629609,-1840.457541622,-1697.618295461 -gdb_54868,NC(=O)C1C=CC2CN12,3.19836,1.49757,1.14629,2.6682,72.63,-0.2274,0.006,0.2334,1050.9393,0.137255,-418.016388,-418.008518,-418.007574,-418.049074,30.333,-1695.071863939,-1705.242529811,-1714.725445819,-1579.08247287 -gdb_54869,NC(=O)C1C=CC2NC12,3.31551,1.35656,1.20014,4.1866,73.39,-0.2321,-0.0002,0.2319,1056.1532,0.13847,-418.022167,-418.014611,-418.013667,-418.054538,29.695,-1698.6982384501,-1709.065942148,-1718.548858156,-1582.511182046 -gdb_54870,NC(=O)C1C=CC2OC12,3.37071,1.37098,1.214,3.07,69.28,-0.2413,-0.0153,0.226,1032.1488,0.125581,-437.904604,-437.897083,-437.896139,-437.936982,29.126,-1637.1973363781,-1646.698450147,-1655.58837015,-1527.75223667 -gdb_54871,NC(=O)C1N=CN2CC12,3.24005,1.47278,1.17317,2.161,68.79,-0.2394,-0.0136,0.2258,1029.4786,0.126166,-434.07983,-434.072105,-434.07116,-434.112857,29.052,-1586.278118573,-1595.650592997,-1604.539885491,-1476.88008204 -gdb_54872,NC(=O)N1C=CC2CC12,3.50731,1.35503,1.05944,3.0105,76.42,-0.2041,0.0086,0.2126,1116.422,0.137959,-418.039315,-418.031585,-418.030641,-418.071715,30.341,-1709.458762782,-1719.717279914,-1729.200195922,-1593.289904139 -gdb_54873,NC(=O)N1C=NC2CC12,3.60194,1.35731,1.0715,2.1922,71.39,-0.2338,-0.0092,0.2245,1090.4537,0.126509,-434.099092,-434.091517,-434.090573,-434.131463,29.15,-1598.365196931,-1607.831797705,-1616.721717708,-1488.555514494 -gdb_54874,[O-]C(=O)C1[NH+]=CN2CC12,3.34466,0.66275,0.64074,2.843,66.75,-0.2,0.008,0.208,1725.5663,0.111921,-454.014104,-454.004573,-454.003629,-454.054696,30.234,-1557.305400534,-1564.6560409601,-1572.952964958,-1459.392033719 -gdb_54875,CC(=N)N1C=CCC1=O,2.7688,1.56007,1.01034,4.6849,76.89,-0.228,-0.0227,0.2052,1141.3327,0.136648,-418.063007,-418.054874,-418.05393,-418.095871,30.798,-1724.32570601,-1734.331337015,-1743.814253023,-1608.448011543 -gdb_54876,CC(=N)N1C=NCC1=N,2.75597,1.56666,1.01143,2.1325,77.19,-0.2416,-0.0213,0.2203,1137.7889,0.137934,-414.22184,-414.213777,-414.212833,-414.254651,30.311,-1663.119733168,-1673.168662294,-1682.651578302,-1546.848590558 -gdb_54877,CC(=N)N1C=NCC1=O,2.78535,1.56804,1.01592,2.5936,72.14,-0.2606,-0.0352,0.2254,1118.1856,0.125388,-434.122067,-434.114088,-434.113144,-434.154893,29.537,-1612.782216206,-1621.995303344,-1630.885223347,-1503.258050364 -gdb_54878,CC(=O)C1C=CCC1=O,2.55788,1.51407,1.06735,2.2255,74.81,-0.2457,-0.0371,0.2086,1130.7322,0.134181,-421.878795,-421.870187,-421.869243,-421.91274,31.411,-1769.6061279411,-1779.31431968,-1788.797235688,-1654.7669608691 -gdb_54879,CC(=O)C1C=CNC1=O,2.5968,1.56156,1.07669,2.7791,70.94,-0.2261,-0.0217,0.2043,1095.3821,0.12342,-437.949995,-437.94152,-437.940576,-437.983635,30.982,-1665.6805973971,-1674.5830675801,-1683.472987583,-1557.027414047 -gdb_54880,CC(=O)C1N=CNC1=O,2.70082,1.5064,1.14126,3.3552,67.15,-0.2464,-0.0337,0.2127,1066.8437,0.111996,-454.006981,-453.99859,-453.997646,-454.040947,29.698,-1552.835653927,-1560.901654613,-1569.198578611,-1450.764412478 -gdb_54881,CC(=O)N1C=CCC1=N,2.76033,1.5479,1.00414,4.9672,78.46,-0.221,-0.0096,0.2114,1149.3023,0.136004,-418.052945,-418.044573,-418.043628,-418.08645,31.147,-1718.0117104521,-1727.867366806,-1737.349655305,-1602.5362492541 -gdb_54882,CC(=O)N1C=CCC1=O,2.78739,1.55008,1.00859,5.489,73.34,-0.2366,-0.0245,0.2121,1129.4986,0.123508,-437.956106,-437.947832,-437.946888,-437.989516,30.399,-1669.515304896,-1678.5439043881,-1687.433824391,-1560.717794476 -gdb_54883,CC(=O)N1C=NCC1=N,2.77472,1.55631,1.0096,2.7581,73.51,-0.2505,-0.0269,0.2236,1126.0605,0.124724,-434.112977,-434.104749,-434.103805,-434.146435,29.919,-1607.078159396,-1616.1349967931,-1625.0249167961,-1497.950579242 -gdb_54884,CC(=O)N1C=NCC1=O,2.80241,1.55612,1.01314,3.7805,68.47,-0.2569,-0.0383,0.2186,1107.2215,0.11222,-454.014436,-454.006306,-454.005362,-454.047829,29.161,-1557.513733522,-1565.743514057,-1574.040438055,-1455.082929416 -gdb_54885,NC(=[NH2+])[C-]1N=COC1=O,2.89165,1.57632,1.02261,4.9293,70.91,-0.1992,-0.025,0.1743,1068.4957,0.103158,-470.081061,-470.073397,-470.072453,-470.113072,29.283,-1450.717349303,-1458.350368779,-1466.054296772,-1353.796701726 -gdb_54886,C1C=CN(C1=O)C(=N)N,2.82467,1.57245,1.02632,4.6127,73.24,-0.2259,-0.0198,0.2062,1105.57,0.126138,-434.120852,-434.11295,-434.112006,-434.153459,30.222,-1612.019792771,-1621.281198102,-1630.171118105,-1502.358202458 -gdb_54887,C1C(=O)N(C=N1)C(=N)N,2.84537,1.57726,1.03203,2.8025,68.6,-0.2531,-0.0331,0.22,1083.0165,0.114864,-450.179821,-450.172081,-450.171136,-450.212389,28.971,-1500.419199648,-1508.893081184,-1517.189377673,-1397.110510451 -gdb_54888,NC(=O)C1C=CCC1=O,2.62604,1.55632,1.03602,2.099,70.7,-0.2459,-0.0363,0.2096,1106.8522,0.124536,-437.953526,-437.945474,-437.94453,-437.986714,30.359,-1667.8963316761,-1677.0642381661,-1685.954158169,-1558.959514258 -gdb_54889,NC(=O)C1N=CNC1=N,2.6318,1.65175,1.08456,5.6085,68.24,-0.2361,-0.0192,0.2169,1052.1476,0.114545,-450.178375,-450.170479,-450.169535,-450.211324,29.626,-1499.511821634,-1507.887811766,-1516.184735764,-1396.442213366 -gdb_54890,NC(=O)C1N=CNC1=O,2.65973,1.65896,1.08996,3.9447,63.26,-0.2504,-0.0327,0.2178,1031.1906,0.102508,-470.081304,-470.073626,-470.072682,-470.114065,28.513,-1450.86983399,-1458.49406834,-1466.197996333,-1354.419818163 -gdb_54891,NC(=O)C1N=COC1=O,2.72148,1.65244,1.09872,1.8129,58.96,-0.2654,-0.0449,0.2205,1011.5293,0.089952,-489.954959,-489.947476,-489.946532,-489.987671,27.323,-1383.85814788,-1390.716193741,-1397.827125729,-1294.114948245 -gdb_54892,NC(=O)N1C=CCC1=N,2.83811,1.57306,1.0248,5.1309,73.83,-0.2209,-0.0049,0.2161,1104.3757,0.126191,-434.125981,-434.118037,-434.117093,-434.158623,30.312,-1615.238286432,-1624.473336385,-1633.363256388,-1505.598658934 -gdb_54893,C1C=CN(C1=O)C(=O)N,2.85388,1.54773,1.03465,5.6459,69.24,-0.233,-0.0159,0.217,1090.7333,0.11326,-454.02035,-454.012381,-454.011437,-454.053305,29.744,-1561.224821748,-1569.5556312321,-1577.85255523,-1458.5191687 -gdb_54894,NC(=O)N1C=NCC1=N,2.84369,1.54156,1.04222,3.1627,69.39,-0.2452,-0.0171,0.2282,1086.6754,0.114457,-450.177228,-450.169297,-450.168352,-450.210258,29.296,-1498.792068811,-1507.146096128,-1515.442392617,-1395.773288772 -gdb_54895,C1C(=O)N(C=N1)C(=O)N,2.87407,1.54476,1.04352,4.3357,64.51,-0.259,-0.0294,0.2296,1068.2634,0.10198,-470.07925,-470.071425,-470.070481,-470.112185,28.526,-1449.580930504,-1457.112921031,-1464.816849024,-1353.240101243 -gdb_54896,[O-]C(=O)C1C=CNC1=[NH2+],2.36791,1.0865,0.86743,1.3451,66.15,-0.1917,0.0404,0.2321,1315.5877,0.11171,-454.032984,-454.02317,-454.022225,-454.071699,32.05,-1569.1527704541,-1576.3258258331,-1584.622122322,-1470.0615692461 -gdb_54897,CC(=O)C1CC(=O)C=C1,3.82134,1.049,0.91827,4.9326,75.98,-0.2419,-0.056,0.186,1272.7001,0.134644,-421.883454,-421.87479,-421.873845,-421.917909,31.214,-1772.529692372,-1782.2027436071,-1791.685032106,-1658.0105548901 -gdb_54898,CC(=O)[C-]1OC(=[NH2+])C=C1,3.77263,1.13582,0.87841,5.2861,79.96,-0.2019,-0.0334,0.1685,1265.021,0.123768,-437.943863,-437.935176,-437.934232,-437.977498,31.757,-1661.8327122091,-1670.6021504841,-1679.492070487,-1553.176391314 -gdb_54899,NC(=[NH2+])[C-]1OC(=O)C=C1,3.96939,1.13114,0.88418,6.7329,83.83,-0.19,-0.043,0.1471,1230.4616,0.114064,-454.004009,-453.996006,-453.995062,-454.036459,30.803,-1550.970697179,-1559.280171357,-1567.5770953551,-1447.948152086 -gdb_54900,NC(=[NH2+])N1[CH-]C(=O)C=C1,4.1244,1.09626,0.8794,10.0492,90.56,-0.1482,-0.0391,0.1091,1250.1725,0.124506,-434.060449,-434.051995,-434.051051,-434.093058,33.124,-1574.116366644,-1583.031387007,-1591.92130701,-1464.456031349 -gdb_54901,NC(=O)C1CC(=O)C=C1,3.92748,1.0523,0.93258,6.0449,72.22,-0.2395,-0.0498,0.1897,1231.621,0.124552,-437.955313,-437.946879,-437.945934,-437.9894,30.784,-1669.017690259,-1677.945888311,-1686.835180805,-1560.645003432 -gdb_54902,NC(=O)C1NC(=O)C=C1,3.619,1.19178,0.98016,6.7162,68.24,-0.2458,-0.0376,0.2082,1155.9071,0.113335,-454.020761,-454.012382,-454.011437,-454.054749,30.349,-1561.482727947,-1569.556258741,-1577.85255523,-1459.425291696 -gdb_54903,NC(=O)C1OC(=N)C=C1,3.66065,1.21908,0.99974,1.2987,70.18,-0.2462,-0.0409,0.2053,1139.9288,0.113581,-454.001956,-453.993995,-453.993051,-454.035009,29.649,-1549.6824212021,-1558.018250758,-1566.315174756,-1447.038264036 -gdb_54904,[O-]C(=O)C1NC(=[NH2+])C=C1,2.20831,1.17363,0.92099,1.2605,65.54,-0.1897,0.0403,0.23,1267.1025,0.111684,-454.03326,-454.023428,-454.022484,-454.072167,32.076,-1569.325962938,-1576.4877231551,-1584.7846471531,-1470.355243458 -gdb_54905,CC(=O)C1CC(C1)(C)C,3.22838,1.02412,0.93509,2.5383,86.4,-0.2403,-0.0092,0.2311,1399.8756,0.203173,-388.315937,-388.30558,-388.304636,-388.35188,38.428,-2179.5646602401,-2193.507282711,-2206.548174749,-2026.122394506 -gdb_54906,CC(=O)C1CC(C)(C)O1,3.13346,1.04066,0.99993,1.8765,78.89,-0.2317,-0.0156,0.2161,1331.1832,0.178679,-424.245063,-424.234786,-424.233841,-424.281432,37.209,-1998.7573545251,-2010.972444719,-2022.826717238,-1858.6973457251 -gdb_54907,CC(=O)C1CC(C)(O)C1,3.43175,0.93905,0.86892,3.221,79.78,-0.2397,-0.0089,0.2308,1430.9534,0.179263,-424.244584,-424.234402,-424.233458,-424.280336,37.474,-1998.456777714,-2010.7314812631,-2022.586381291,-1858.009595861 -gdb_54908,CC(=O)N1CC(C1)(C)C,3.34477,0.94943,0.89526,4.053,84.77,-0.2313,0.0371,0.2684,1442.496,0.191798,-404.381549,-404.370937,-404.369993,-404.418932,37.572,-2072.132609404,-2085.026036827,-2097.47393286,-1925.971330597 -gdb_54909,CC(=O)N1CC(C1)(C)O,3.46969,0.95263,0.89357,3.819,77.67,-0.2331,0.0339,0.267,1393.4971,0.16817,-440.307821,-440.297585,-440.296641,-440.34387,36.467,-1889.534393003,-1900.886030813,-1912.147934836,-1755.65095529 -gdb_54910,CC1(CC(C1)C(=O)N)C,3.42342,1.02811,0.91715,3.3865,83.12,-0.2432,0.0312,0.2744,1371.9645,0.192896,-404.387792,-404.377428,-404.376484,-404.424652,38.101,-2076.0501480911,-2089.0991977461,-2101.547093779,-1929.5606820771 -gdb_54911,CC1(C)CC([NH2+]1)C([O-])=O,3.41568,1.0202,0.93357,5.4972,75.27,-0.245,0.0193,0.2643,1327.8938,0.170451,-440.316547,-440.307342,-440.306398,-440.350856,34.671,-1895.0100365371,-1907.0086361261,-1918.270540149,-1760.0347331641 -gdb_54912,CC1(C)CC(O1)C(N)=O,3.31373,1.08141,0.98988,3.0892,75.18,-0.2327,0.0313,0.264,1282.7781,0.169335,-440.320757,-440.311056,-440.310112,-440.355569,36.289,-1897.6518494271,-1909.339204552,-1920.6011085751,-1762.9921830811 -gdb_54913,CC1(CN(C1)C(=O)N)C,3.43136,0.96605,0.91746,3.7608,80.44,-0.2322,0.0558,0.2879,1390.8495,0.182141,-420.443712,-420.433885,-420.43294,-420.478514,36.72,-1962.5362800271,-1975.033121762,-1986.887394281,-1821.1327744581 -gdb_54914,CC1([NH3+])CC(C1)C([O-])=O,3.4657,1.11568,0.98613,6.8572,75.55,-0.2363,0.0326,0.2689,1252.0634,0.171345,-440.319576,-440.31074,-440.309796,-440.352782,34.309,-1896.9107612981,-1909.1409117081,-1920.4028157311,-1761.2433154981 -gdb_54915,CC1(O)CC(C1)C(N)=O,3.62453,0.94883,0.85869,4.302,76.37,-0.2426,0.0306,0.2732,1395.9432,0.169099,-440.316222,-440.306127,-440.305183,-440.352199,37.105,-1894.8060961121,-1906.2462126911,-1917.508116714,-1760.877477751 -gdb_54916,CC1(CN(C1)C(=O)N)O,3.57595,0.96648,0.91344,3.6724,73.41,-0.235,0.0537,0.2887,1345.1422,0.158397,-456.370106,-456.360545,-456.359601,-456.404568,35.654,-1780.0146197241,-1790.900645856,-1801.569553874,-1651.512699195 -gdb_54917,CC(=O)C1CC(C1)C#C,4.76298,0.84457,0.80297,2.6636,83.11,-0.2467,-0.0161,0.2305,1465.0801,0.156814,-385.869694,-385.860111,-385.859167,-385.904961,34.836,-1900.228401381,-1911.102504842,-1921.77141286,-1773.103863107 -gdb_54918,CC(=O)C1CC(C1)C#N,4.78417,0.84671,0.80776,4.8439,77.45,-0.2599,-0.0297,0.2302,1430.1269,0.146713,-401.977774,-401.968593,-401.967649,-402.012818,32.655,-1819.4454027571,-1829.682584583,-1839.758496596,-1698.558303943 -gdb_54919,CC(=O)C1CC(N1)C#N,4.95071,0.86444,0.80446,5.1281,73.81,-0.2554,-0.0368,0.2186,1404.744,0.135245,-418.016859,-418.00776,-418.006815,-418.051766,31.94,-1695.3674206781,-1704.7668779891,-1714.249166488,-1580.771727098 -gdb_54920,CC(=O)C1CC(O1)C#C,4.77796,0.89088,0.79365,1.353,75.49,-0.2409,-0.0218,0.2191,1411.4667,0.132403,-421.788295,-421.778816,-421.777871,-421.824295,33.328,-1712.8165634411,-1721.978194841,-1731.46048334,-1599.2669273641 -gdb_54921,CC(=O)C1CC(O1)C#N,4.76491,0.89373,0.79652,2.4507,70.05,-0.2582,-0.0375,0.2207,1380.275,0.12205,-437.89293,-437.883788,-437.882844,-437.928868,31.308,-1629.8717963121,-1638.355717992,-1647.245637995,-1522.6606286441 -gdb_54922,CC(=O)N1CC(C1)C#C,4.09113,0.88114,0.80622,3.494,80.73,-0.2386,0.0284,0.267,1439.0748,0.145552,-401.932726,-401.923063,-401.922119,-401.968472,33.91,-1791.177377325,-1801.112099813,-1811.188011826,-1670.7307898291 -gdb_54923,CC(=O)N1CC(C1)C#N,4.0834,0.88543,0.81002,3.7886,75.36,-0.2529,0.0106,0.2635,1405.6671,0.135306,-418.038584,-418.029299,-418.028355,-418.0741,31.804,-1709.0000537031,-1718.2827943401,-1727.765710348,-1594.786513104 -gdb_54924,NC(=O)C1CC(C1)C#C,5.19433,0.83428,0.81178,3.7949,79.71,-0.2477,0.0219,0.2696,1428.1036,0.146608,-401.941637,-401.932085,-401.931141,-401.977697,34.492,-1796.769110024,-1806.773486011,-1816.849398024,-1676.519560354 -gdb_54925,NC(=O)C1CC(C1)C#N,5.18135,0.83939,0.81642,6.3356,74.06,-0.261,0.0066,0.2676,1391.4976,0.136583,-418.050247,-418.041177,-418.040233,-418.085565,32.265,-1716.3186911701,-1725.736346242,-1735.21926225,-1601.980903789 -gdb_54926,NC(=O)C1CC(N1)C#N,5.10498,0.87411,0.8179,6.3962,70.05,-0.2562,-0.0015,0.2547,1356.7338,0.12519,-434.088765,-434.079903,-434.078958,-434.123235,31.538,-1591.8849114881,-1600.543908179,-1609.433200673,-1483.392370442 -gdb_54927,NC(=O)C1CC(O1)C#C,5.13778,0.8915,0.81154,2.5263,71.83,-0.2407,0.0077,0.2484,1363.315,0.122934,-437.863767,-437.854804,-437.85386,-437.898483,32.485,-1611.571751345,-1620.167997136,-1629.057917139,-1503.593767679 -gdb_54928,NC(=O)C1CC(O1)C#N,5.12809,0.89227,0.81033,3.07,66.4,-0.2567,-0.0138,0.2429,1335.7431,0.11255,-453.967876,-453.959244,-453.9583,-454.002452,30.506,-1528.296914482,-1536.2116854991,-1544.508609497,-1426.6084535231 -gdb_54929,C#CC1CN(C1)C(=O)N,4.81553,0.87583,0.789,3.3016,76.7,-0.2395,0.0335,0.273,1412.3073,0.1357,-417.995043,-417.985988,-417.985044,-418.029517,33.096,-1681.677684334,-1691.104752041,-1700.587668049,-1566.810279357 -gdb_54930,C1C(CN1C(=O)N)C#N,4.82472,0.88043,0.79264,3.6242,71.27,-0.2551,0.0134,0.2685,1377.5365,0.125494,-434.101392,-434.092731,-434.091787,-434.135632,30.954,-1599.808467631,-1608.593593631,-1617.483513634,-1491.171599515 -gdb_54931,[O-]C(=O)C1CC([NH2+]1)C#C,4.85624,0.88028,0.82291,4.8489,71.56,-0.2534,0.002,0.2553,1356.6924,0.124231,-437.863907,-437.855475,-437.854531,-437.897861,30.871,-1611.6596026051,-1620.5890556751,-1629.478975678,-1503.203457081 -gdb_54932,CC(=O)C1CC(C1)C=O,3.84247,0.90452,0.80855,0.2109,76.96,-0.2472,-0.0253,0.2219,1429.6753,0.156694,-423.048699,-423.039097,-423.038152,-423.084919,33.532,-1875.8797971631,-1886.7413504441,-1897.409630953,-1749.0972512941 -gdb_54933,CC(=O)C1CC(N1)C=O,4.50334,0.8738,0.79282,2.3118,73.15,-0.236,-0.0262,0.2098,1430.2243,0.145449,-439.089737,-439.080301,-439.079357,-439.125341,32.779,-1753.0273401611,-1763.1038796831,-1773.179791696,-1632.235622715 -gdb_54934,CC(=O)C1CC(O1)C=O,4.66432,0.84498,0.76016,2.0414,69.78,-0.2462,-0.0416,0.2046,1452.944,0.132186,-458.966829,-458.95731,-458.956366,-459.003336,32.321,-1688.1724024841,-1697.308306015,-1706.791222023,-1574.6848897981 -gdb_54935,CC(=O)C1CN(C1)C=O,4.36789,0.8586,0.79559,5.7427,75.51,-0.2444,-0.03,0.2144,1449.3193,0.145928,-439.112341,-439.102784,-439.10184,-439.149142,32.442,-1767.2115535971,-1777.2121645301,-1787.288076543,-1647.1709644241 -gdb_54936,CC(=O)N1CC(C1)C=O,3.36913,0.96449,0.88104,3.4089,74.78,-0.2414,-0.0379,0.2036,1356.3586,0.145615,-439.110888,-439.101283,-439.100339,-439.147162,32.569,-1766.29978302,-1776.2702735211,-1786.346185534,-1645.928496604 -gdb_54937,NC(=O)C1CC(C1)C=O,3.95054,0.90583,0.83137,1.577,73.41,-0.2491,-0.0234,0.2257,1382.7943,0.146612,-439.120627,-439.111195,-439.110251,-439.156703,33.136,-1772.4110931711,-1782.490142729,-1792.566054742,-1651.915559973 -gdb_54938,NC(=O)C1CC(N1)C=O,4.68214,0.87857,0.80219,3.5259,69.32,-0.2342,-0.0213,0.2129,1386.734,0.135212,-455.161359,-455.152037,-455.151093,-455.19681,32.477,-1649.3666184151,-1658.62551371,-1668.108429718,-1534.856266059 -gdb_54939,NC(=O)C1CC(O1)C=O,4.88969,0.84825,0.7798,1.8876,66.04,-0.2464,-0.0449,0.2015,1401.4143,0.122671,-475.042163,-475.033133,-475.032189,-475.07746,31.525,-1586.8409941461,-1595.3945693251,-1604.284489328,-1478.971569537 -gdb_54940,C1C(CN1C=O)C(=O)N,4.2957,0.84867,0.83549,5.9225,71.76,-0.241,0.0105,0.2515,1397.6455,0.135896,-455.18506,-455.175732,-455.174788,-455.221295,32.039,-1664.239209224,-1673.494339465,-1682.977255473,-1550.220823924 -gdb_54941,C1C(CN1C(=O)N)C=O,4.08446,0.93029,0.82829,2.2131,70.7,-0.2428,-0.0349,0.2078,1357.9319,0.13578,-455.173499,-455.164547,-455.163602,-455.2082,31.746,-1656.984577675,-1666.4756513,-1675.957939799,-1542.003593569 -gdb_54942,[O-]C(=O)C1CC([NH2+]1)C=O,4.32275,0.91159,0.864,4.3449,65.75,-0.2556,-0.0512,0.2044,1312.4095,0.124299,-475.045252,-475.036958,-475.036014,-475.079353,29.489,-1588.7793694471,-1597.7947912501,-1606.684711253,-1480.1594440741 -gdb_54943,[O-]C(=O)C1CN(C1)C=[NH2+],2.58889,1.81036,1.32198,2.5968,67.77,-0.2441,0.0154,0.2595,973.3285,0.138653,-455.146891,-455.13953,-455.138586,-455.178575,29.052,-1640.287818203,-1650.7772586471,-1660.260174655,-1523.4136394441 -gdb_54944,CC(=O)C1CC1(C)C#C,2.94152,1.06485,0.96043,2.0789,84.85,-0.243,-0.0236,0.2194,1314.786,0.155607,-385.874536,-385.864554,-385.86361,-385.909346,36.783,-1903.266799959,-1913.890527329,-1924.559435347,-1775.855490072 -gdb_54945,CC(=O)C1CC1(C)C#N,2.95276,1.06907,0.96463,2.546,78.78,-0.2634,-0.0398,0.2236,1286.2017,0.145444,-401.98176,-401.972162,-401.971218,-402.016376,34.588,-1821.9466536311,-1831.9221642041,-1841.998076217,-1700.790980965 -gdb_54946,CC(=O)C1CC1(O)C#C,3.14903,1.08969,0.98478,3.3778,78.37,-0.2379,-0.0346,0.2034,1254.9362,0.132034,-421.799516,-421.790169,-421.789224,-421.833642,34.855,-1719.8578419301,-1729.102304518,-1738.584593017,-1605.132253987 -gdb_54947,CC(=O)C1CC1(O)C#N,3.17736,1.09195,0.98521,4.7687,72.22,-0.2664,-0.0522,0.2142,1228.968,0.121649,-437.904482,-437.89548,-437.894536,-437.938489,32.768,-1637.12078028,-1645.6925532201,-1654.582473223,-1528.6978927331 -gdb_54948,CC(=O)C1NC1(C)C#C,3.02498,1.06492,0.95094,3.5036,81.51,-0.2401,-0.0286,0.2115,1303.4241,0.14393,-401.911255,-401.90134,-401.900396,-401.946191,36.026,-1777.704131586,-1787.480721806,-1797.556633819,-1656.7492618 -gdb_54949,CC(=O)C1NC1(C)C#N,3.02786,1.07102,0.95397,2.3666,75.64,-0.2608,-0.0453,0.2155,1275.4892,0.13362,-418.016612,-418.00706,-418.006116,-418.051356,33.928,-1695.212425955,-1704.327621689,-1713.810537697,-1580.514448408 -gdb_54950,CC(=O)C1OC1(C)C#C,3.14033,1.06135,0.95083,3.353,77.36,-0.2523,-0.0387,0.2136,1288.5066,0.130891,-421.791583,-421.781722,-421.780778,-421.826522,35.338,-1714.8798130331,-1723.8017359951,-1733.284652003,-1600.664389907 -gdb_54951,CC(=O)C1OC1(C)C#N,3.14899,1.06585,0.95215,3.2456,71.61,-0.2714,-0.0565,0.215,1261.9793,0.120516,-437.895586,-437.886069,-437.885125,-437.930349,33.313,-1631.5384602161,-1639.787066021,-1648.676986024,-1523.589969473 -gdb_54952,CC(=O)N1CC1(C)C#C,2.37641,1.34243,1.10427,3.1953,80.04,-0.2458,0.0074,0.2531,1197.0869,0.143574,-401.921237,-401.911247,-401.910303,-401.956207,35.976,-1783.967926424,-1793.697453469,-1803.773365482,-1663.034391944 -gdb_54953,CC(=O)N1CC1(C)C#N,3.08963,1.08933,1.02419,5.1235,75.18,-0.2657,-0.0105,0.2551,1236.5098,0.133278,-418.0262,-418.016533,-418.015588,-418.061215,33.891,-1701.2289822471,-1710.272014446,-1719.754302945,-1586.701059639 -gdb_54954,CC1(CC1C(N)=O)C#C,3.05568,1.06795,0.96841,2.9504,80.69,-0.2443,0.0102,0.2545,1277.2021,0.145402,-401.945645,-401.935855,-401.934911,-401.980068,36.429,-1799.2841660961,-1809.1391949411,-1819.215106954,-1678.0073841931 -gdb_54955,CC1(CC1C(N)=O)C#N,3.0623,1.0742,0.97394,3.2938,74.9,-0.2664,-0.0058,0.2606,1247.2517,0.135204,-418.053568,-418.044118,-418.043174,-418.087886,34.255,-1718.402648559,-1727.5818502111,-1737.0647662191,-1603.4373521781 -gdb_54956,CC1(CN1C(N)=O)C#C,2.39898,1.38854,1.12393,3.4132,76.04,-0.2469,0.0304,0.2773,1151.5802,0.133545,-417.986562,-417.977042,-417.976098,-418.020741,35.3,-1676.355780505,-1685.491056527,-1694.973972535,-1561.303260373 -gdb_54957,CC1(CN1C(N)=O)C#N,3.19912,1.1089,1.03202,5.4235,71.06,-0.2683,0.0129,0.2812,1193.4145,0.123432,-434.092314,-434.083213,-434.082269,-434.126261,33.121,-1594.111940929,-1602.620962969,-1611.510882972,-1485.291212676 -gdb_54958,CC1(NC1C(N)=O)C#C,3.14165,1.06972,0.95419,4.3755,77.45,-0.2411,0.0035,0.2446,1268.0326,0.133664,-417.982175,-417.972377,-417.971433,-418.01688,35.735,-1673.602898522,-1682.563727042,-1692.04664305,-1558.880448124 -gdb_54959,CC1(NC1C(N)=O)C#N,3.13991,1.07802,0.95819,3.5698,71.84,-0.2626,-0.0136,0.249,1238.7907,0.123273,-434.088192,-434.078686,-434.077742,-434.12291,33.667,-1591.525348831,-1599.780229726,-1608.670149729,-1483.188430017 -gdb_54960,CC1(OC1C(N)=O)C#C,3.36108,1.04502,0.98015,2.3775,72.78,-0.2515,-0.0043,0.2472,1240.6483,0.121205,-437.866937,-437.85753,-437.856586,-437.901011,34.643,-1613.5609548751,-1621.87858667,-1630.768506673,-1505.180110431 -gdb_54961,CC1(OC1C(N)=O)C#N,3.35837,1.04873,0.98507,4.608,67.26,-0.2695,-0.0244,0.2451,1212.7422,0.110822,-453.970339,-453.961278,-453.960333,-454.00426,32.613,-1529.8424691491,-1537.488038805,-1545.784335294,-1427.742989795 -gdb_54962,NC(=O)C1CC1(N)C#N,3.2076,1.08259,0.97984,4.04,71.45,-0.2466,-0.0089,0.2376,1218.8126,0.124352,-434.095298,-434.086173,-434.085229,-434.129165,33.607,-1595.9844277851,-1604.478389609,-1613.368309612,-1487.1134988121 -gdb_54963,NC(=O)C1CC1(O)C#C,3.27925,1.09483,0.98951,4.6027,73.92,-0.2331,0.0015,0.2346,1217.6013,0.121925,-437.871231,-437.862093,-437.861149,-437.904966,34.396,-1616.2554785211,-1624.741910237,-1633.63183024,-1507.6619085261 -gdb_54964,NC(=O)C1CC1(O)C#N,3.29176,1.10122,0.99366,6.0051,68.17,-0.2617,-0.0157,0.2459,1188.7134,0.111642,-453.977069,-453.968361,-453.967417,-454.01054,32.21,-1534.065604719,-1541.932685052,-1550.22960905,-1431.683746315 -gdb_54965,[NH3+]C1(CC1C([O-])=O)C#C,3.27744,1.07431,0.95781,5.9561,73.18,-0.2495,0.007,0.2565,1231.6495,0.123493,-437.872245,-437.863611,-437.862667,-437.905522,32.696,-1616.8917726471,-1625.6944688991,-1634.5843889021,-1508.0108035301 -gdb_54966,CC(=O)C1CC1(C)C=O,2.70024,1.13402,0.97159,0.9,78.48,-0.2526,-0.0461,0.2066,1286.3734,0.155681,-423.057037,-423.047049,-423.046105,-423.092302,35.5,-1881.1119672051,-1891.7313020121,-1902.40021003,-1753.7301502411 -gdb_54967,CC(=O)C1CC1(O)C=O,2.93226,1.14945,0.98327,2.2526,72.1,-0.2552,-0.0531,0.2021,1232.0387,0.132247,-458.98575,-458.976485,-458.97554,-459.020051,33.594,-1700.0455002731,-1709.3407910901,-1718.823079589,-1585.1737027331 -gdb_54968,CC(=O)C1NC1(C)C=O,2.84488,1.11584,0.95761,2.5803,75.48,-0.2506,-0.0576,0.193,1279.8223,0.144368,-439.094319,-439.084541,-439.083597,-439.129352,34.566,-1755.902586399,-1765.7645178431,-1775.840429856,-1634.752561314 -gdb_54969,CC(=O)C1OC1(C)C=O,3.12723,1.01492,0.95229,2.9333,71.87,-0.2639,-0.0591,0.2048,1294.3511,0.13099,-458.973355,-458.963537,-458.962593,-459.008661,34.162,-1692.2675262181,-1701.215804558,-1710.6987205661,-1578.026375223 -gdb_54970,CC(=O)N1CC1(C)C=O,3.30498,1.04398,0.9606,4.33,75.02,-0.2532,-0.035,0.2182,1285.4601,0.143717,-439.103661,-439.093692,-439.092748,-439.13907,34.785,-1761.764775477,-1771.506852702,-1781.582764715,-1640.850693776 -gdb_54971,CC1(CC1C(N)=O)C=O,3.10006,1.01216,0.96498,3.46,75.16,-0.2537,-0.0285,0.2252,1286.0442,0.145602,-439.128268,-439.118592,-439.117648,-439.162958,35.054,-1777.20588944,-1787.131826802,-1797.207738815,-1655.8406287681 -gdb_54972,CC1(CN1C(N)=O)C=O,3.40338,1.06405,0.97147,4.9325,70.86,-0.253,-0.0318,0.2212,1239.3328,0.13377,-455.169542,-455.160082,-455.159138,-455.204087,34.058,-1654.501524562,-1663.673823615,-1673.156739623,-1539.422649052 -gdb_54973,CC1(NC1C(N)=O)C=O,2.93094,1.12918,0.95949,3.3125,71.64,-0.2522,-0.0478,0.2043,1242.9687,0.134197,-455.165588,-455.156023,-455.155079,-455.200234,34.185,-1652.020353976,-1661.126764584,-1670.609680592,-1537.0048568751 -gdb_54974,CC1(OC1C(N)=O)C=O,3.27116,1.01765,0.95066,4.2485,68.1,-0.2621,-0.047,0.2151,1261.2264,0.120715,-475.044607,-475.034887,-475.033943,-475.079765,33.871,-1588.374626142,-1596.495220111,-1605.385140114,-1480.417977782 -gdb_54975,NC(=O)C1CC1(O)C=O,3.02071,1.16283,0.99113,3.7023,67.94,-0.2493,-0.037,0.2123,1191.617,0.122159,-475.058075,-475.049048,-475.048104,-475.091957,33.09,-1596.825917354,-1605.38137506,-1614.271295063,-1488.06856751 -gdb_54976,CC(=O)C1CC11CCC1,3.25677,1.04857,0.99629,2.5512,84.79,-0.238,-0.0072,0.2309,1326.9596,0.181279,-387.094686,-387.085365,-387.084421,-387.129332,34.654,-2041.0702863951,-2053.8859027021,-2065.74080273,-1900.18510326 -gdb_54977,CC(=O)C1CC11CCO1,3.15986,1.08941,1.05865,1.2866,77.86,-0.2313,-0.0104,0.2209,1250.0216,0.157253,-423.017357,-423.008265,-423.00732,-423.051894,33.121,-1856.2124100851,-1867.3939929561,-1878.062273465,-1728.373766569 -gdb_54978,CC(=O)C1CC11COC1,3.2044,1.07176,1.02073,3.2297,77.12,-0.2432,-0.0181,0.2252,1265.9687,0.157536,-423.011538,-423.00248,-423.001536,-423.046053,32.806,-1852.560935214,-1863.763853391,-1874.432761409,-1724.7084865 -gdb_54979,CC(=O)C1NC11CCC1,3.06351,1.08165,1.03893,3.8195,81.13,-0.2358,-0.0151,0.2207,1287.923,0.1698,-403.13242,-403.123271,-403.122327,-403.166929,33.875,-1916.144539657,-1928.178907259,-1939.440811282,-1781.550761756 -gdb_54980,CC(=O)C1NC11COC1,3.23966,1.03953,1.0061,2.2804,73.21,-0.244,-0.0227,0.2214,1256.1311,0.145882,-439.049132,-439.04012,-439.039176,-439.083954,32.155,-1727.547337216,-1737.889940554,-1747.965852567,-1606.264907732 -gdb_54981,CC(=O)C1OC11CCC1,3.09768,1.06891,1.05812,2.4271,76.64,-0.2458,-0.0249,0.2209,1258.8759,0.156898,-423.018441,-423.009313,-423.008369,-423.053035,33.284,-1856.8926298411,-1868.051622388,-1878.720530406,-1729.0897543381 -gdb_54982,CC(=O)C1OC11COC1,3.33149,1.04674,1.01723,1.2378,69.37,-0.2563,-0.0351,0.2212,1233.1522,0.132876,-458.931921,-458.922939,-458.921995,-458.966904,31.543,-1666.2673183121,-1675.740194176,-1685.223110184,-1551.82348191 -gdb_54983,CC(=O)N1CC12CCC2,3.49744,1.11446,0.97941,3.063,81.23,-0.2404,0.0127,0.2532,1287.6658,0.169724,-403.145702,-403.136484,-403.13554,-403.180267,33.76,-1924.4791141951,-1936.470183676,-1947.732087699,-1789.9204767981 -gdb_54984,CC(=O)N1CC12COC2,3.54097,1.13121,0.97928,3.8856,73.74,-0.2474,0.001,0.2485,1238.1879,0.145892,-439.059892,-439.050905,-439.049961,-439.094375,31.966,-1734.299334056,-1744.6576251191,-1754.733537132,-1612.8041790211 -gdb_54985,NC(=O)C1CC11CCC1,3.00508,1.10798,1.06536,3.2883,80.75,-0.2423,0.0306,0.2729,1253.2167,0.17067,-403.165314,-403.155887,-403.154943,-403.20072,34.469,-1936.785820703,-1948.645740803,-1959.907644826,-1802.754918375 -gdb_54986,NC(=O)C1CC11CCO1,3.27073,1.10085,1.05771,2.1152,73.81,-0.2293,0.0282,0.2575,1213.6198,0.146996,-439.087891,-439.078946,-439.078002,-439.1221,32.807,-1751.8689585471,-1762.253604988,-1772.329517001,-1630.201866046 -gdb_54987,NC(=O)C1CC11COC1,3.28108,1.08732,1.02787,4.2259,73.33,-0.24,0.0226,0.2627,1224.3871,0.147016,-439.082758,-439.073614,-439.07267,-439.117771,32.611,-1748.6479548501,-1758.9077270001,-1768.983639013,-1627.4853795851 -gdb_54988,NC(=O)C1NC11CCC1,3.18326,1.09579,1.03061,4.3204,77.44,-0.2375,0.0199,0.2574,1253.1998,0.159666,-419.203004,-419.194103,-419.193159,-419.23709,33.464,-1811.832463569,-1823.13327315,-1833.802181168,-1683.350623328 -gdb_54989,NC(=O)C1NC11COC1,3.51889,1.07768,0.98991,5.1342,70.02,-0.2421,0.0111,0.2533,1224.9902,0.135769,-455.119101,-455.110411,-455.109467,-455.153074,31.706,-1622.849343093,-1632.504824076,-1641.987740084,-1507.411532435 -gdb_54990,NC(=O)C1OC11CCC1,3.31626,1.09413,1.02815,3.8557,73.6,-0.2491,0.0071,0.2562,1238.0424,0.146775,-439.087875,-439.07904,-439.078096,-439.121927,32.806,-1751.858918403,-1762.312590834,-1772.388502847,-1630.093306989 -gdb_54991,NC(=O)C1OC11COC1,3.65315,1.0816,0.99165,4.651,66.3,-0.2513,-0.0029,0.2484,1206.7191,0.122959,-475.002769,-474.994168,-474.993224,-475.036662,31.008,-1562.1209046001,-1570.94368114,-1579.833601143,-1453.370457355 -gdb_54992,C1CC2(C1)CN2C(=O)N,3.54469,1.14471,0.99826,3.0799,77.16,-0.2429,0.0433,0.2862,1237.3626,0.159788,-419.211684,-419.202989,-419.202045,-419.245318,33.034,-1817.279241689,-1828.709318124,-1839.378226142,-1688.51376738 -gdb_54993,C1C2(N1C(=O)N)COC2,3.20419,1.20479,1.071,1.8332,69.11,-0.2505,0.0253,0.2758,1150.7775,0.135887,-455.127093,-455.11858,-455.117636,-455.161063,31.251,-1627.864395021,-1637.630945097,-1647.113861105,-1512.424701836 -gdb_54994,[O-]C(=O)C1CC11CC[NH2+]1,2.94375,1.34226,1.10484,13.5429,74.87,-0.1718,-0.0104,0.1614,1121.5471,0.147979,-439.017339,-439.008857,-439.007913,-439.051616,31.338,-1707.5969435791,-1718.272126687,-1728.3480387,-1585.97252169 -gdb_54995,[O-]C(=O)C1CC11C[NH2+]C1,3.9666,1.11072,0.99617,5.4898,71.92,-0.2546,0.0133,0.2679,1207.9006,0.149432,-439.110476,-439.102288,-439.101344,-439.143391,30.985,-1766.0412493121,-1776.900920066,-1786.976832079,-1643.562160165 -gdb_54996,[O-]C(=O)C1NC11C[NH2+]C1,4.12025,1.11831,0.99817,6.2304,68.54,-0.2482,0.0037,0.2519,1187.6689,0.137767,-455.147032,-455.138948,-455.138004,-455.179886,30.31,-1640.3762969721,-1650.412048409,-1659.894964417,-1524.2363037431 -gdb_54997,[O-]C(=O)C1OC11C[NH2+]C1,4.28381,1.12717,1.00297,5.3381,64.77,-0.2594,-0.0105,0.2489,1167.5096,0.125004,-475.030092,-475.022081,-475.021136,-475.062995,29.607,-1579.2663330071,-1588.4593398571,-1597.3486323511,-1469.8946518521 -gdb_54998,CC(=[NH2+])N1CC1C([O-])=O,2.66212,1.63445,1.34566,2.4269,67.88,-0.2632,0.0004,0.2636,998.277,0.136249,-455.165932,-455.157932,-455.156988,-455.198042,31.355,-1652.236217072,-1662.3246792651,-1671.807595273,-1535.629357147 -gdb_54999,CC(=O)C1CC1C(C)=O,2.39177,1.15332,1.10554,3.1621,77.4,-0.2415,-0.0336,0.2079,1251.1131,0.156126,-423.058642,-423.048771,-423.047827,-423.094377,35.225,-1882.1191191501,-1892.81187251,-1903.480780528,-1755.0322314161 -gdb_55000,CC(=O)C1CC1C(N)=O,2.75799,1.11801,1.01056,3.8318,74.59,-0.2398,-0.0373,0.2025,1258.2602,0.146655,-439.134439,-439.12517,-439.124225,-439.169124,33.979,-1781.0782474791,-1791.2595810041,-1801.334865508,-1659.7098492621 -gdb_55001,CC(=O)C1CN1C(C)=O,2.76395,1.28147,1.11117,3.2677,74.21,-0.2434,-0.0312,0.2122,1182.4047,0.144193,-439.110218,-439.100323,-439.099379,-439.14626,34.287,-1765.87935199,-1775.667864881,-1785.743776894,-1645.3624834861 -gdb_55002,CC(=O)C1CN1C(N)=O,2.68897,1.35647,1.15169,3.1952,70.15,-0.2401,-0.0228,0.2173,1124.2754,0.134207,-455.175192,-455.165788,-455.164844,-455.209917,33.731,-1658.046950412,-1667.254389969,-1676.737305977,-1543.0810265221 -gdb_55003,CC(=O)C1NC1C(C)=O,2.43782,1.16239,1.1175,3.9096,73.85,-0.2427,-0.0377,0.205,1227.0922,0.144401,-439.09535,-439.08555,-439.084606,-439.131079,34.477,-1756.549548178,-1766.397674424,-1776.473586437,-1635.8362693571 -gdb_55004,CC(=O)C1NC1C(N)=O,2.50264,1.17413,1.11995,4.4693,70.35,-0.2387,-0.0194,0.2192,1190.3714,0.134302,-455.166588,-455.157057,-455.156113,-455.202092,34.014,-1652.6478629761,-1661.77560889,-1671.258524898,-1538.1707685971 -gdb_55005,CC(=O)C1OC1C(C)=O,2.46285,1.18147,1.14259,2.6932,69.81,-0.2524,-0.0474,0.205,1196.7889,0.131331,-458.975865,-458.966084,-458.96514,-459.011626,33.821,-1693.8425738081,-1702.814069981,-1712.296985989,-1579.886939408 -gdb_55006,CC(=O)C1OC1C(N)=O,2.58655,1.19411,1.13195,3.8444,66.48,-0.2467,-0.0289,0.2178,1162.5729,0.121203,-475.047447,-475.037877,-475.036932,-475.083068,33.433,-1590.1567517021,-1598.371472021,-1607.260764515,-1482.4906400091 -gdb_55007,CC(=O)N1CC1C(N)=O,3.09965,1.19114,0.95078,3.0781,71.08,-0.2469,-0.0066,0.2403,1228.683,0.134741,-455.182078,-455.172751,-455.171807,-455.217296,33.077,-1662.3679773861,-1671.6237351361,-1681.106651144,-1547.711415433 -gdb_55008,NC(=[NH2+])C1CC1C([O-])=O,3.01897,1.13503,0.97871,8.3687,71.7,-0.2382,-0.0023,0.2359,1224.3565,0.136172,-455.184666,-455.175971,-455.175027,-455.218487,32.497,-1663.991970678,-1673.6443141161,-1683.127230124,-1548.458778652 -gdb_55009,NC(=[NH2+])C1NC1C([O-])=O,2.66173,1.62421,1.30825,3.1944,64.45,-0.2522,0.0039,0.2561,989.6993,0.125768,-471.213793,-471.205807,-471.204863,-471.246032,31.085,-1533.665253977,-1542.873321043,-1551.763241046,-1423.51671668 -gdb_55010,NC(=[NH2+])C1OC1C([O-])=O,2.70935,1.62642,1.3162,2.8319,60.64,-0.2636,-0.0118,0.2518,971.2852,0.11277,-491.093009,-491.08503,-491.084086,-491.125344,30.486,-1470.143145416,-1478.467052301,-1486.7639762991,-1366.792413116 -gdb_55011,NC(=[NH2+])N1CC1C([O-])=O,2.69485,1.65016,1.35938,2.3494,64.51,-0.2584,-0.0009,0.2575,971.659,0.12539,-471.216675,-471.208748,-471.207804,-471.248863,30.858,-1535.473734915,-1544.7188250121,-1553.608745015,-1425.293194659 -gdb_55012,NC(=O)C1CC1C(N)=O,2.47161,1.32926,1.07234,3.7272,68.77,-0.2391,0.0046,0.2438,1154.2252,0.13622,-455.199263,-455.190136,-455.189192,-455.234305,33.551,-1673.151719551,-1682.532979101,-1692.015895109,-1558.3847160141 -gdb_55013,NC(=O)C1CN1C(N)=O,3.15804,1.21873,0.96821,4.3679,67.16,-0.2424,0.0198,0.2621,1181.7793,0.124797,-471.247983,-471.2392,-471.238255,-471.282179,32.349,-1555.119786687,-1563.82772908,-1572.717021574,-1446.199284503 -gdb_55014,NC(=O)C1NC1C(N)=O,2.66962,1.18029,1.09843,4.5646,66.7,-0.2371,-0.0027,0.2344,1163.1836,0.124833,-471.243313,-471.234375,-471.233431,-471.277536,32.912,-1552.189319657,-1560.7999981551,-1569.689918158,-1443.285760216 -gdb_55015,NC(=O)C1OC1C(N)=O,2.45208,1.4054,1.19727,1.3049,61.19,-0.2578,0,0.2578,1061.3914,0.11192,-491.120202,-491.111311,-491.110367,-491.154856,32.095,-1487.2069976531,-1494.95861633,-1503.255540328,-1385.311458724 -gdb_55016,CC(=O)C1CC1C1CC1,2.81714,1.04676,0.9303,2.5,84.96,-0.2389,-0.0095,0.2294,1385.1553,0.181229,-387.090309,-387.080817,-387.079873,-387.125335,35.18,-2038.323679502,-2051.0319917701,-2062.886891798,-1897.676949787 -gdb_55017,CC(=O)C1CC1C1CO1,3.00414,1.01675,0.91286,3.4967,77.39,-0.248,-0.0192,0.2288,1355.7916,0.157265,-423.012097,-423.002835,-423.00189,-423.047131,33.44,-1852.9117127451,-1863.986619086,-1874.654899595,-1725.384941202 -gdb_55018,CC(=O)C1CC1N1CC1,3.00329,1.16181,1.03462,2.2649,80.79,-0.2217,-0.0086,0.2132,1259.8758,0.169259,-403.119162,-403.109811,-403.108867,-403.154251,34.231,-1907.8250253351,-1919.732636119,-1930.994540142,-1773.595202654 -gdb_55019,CC(=O)C1CN1C1CC1,2.94891,1.08943,0.97209,1.7449,82.41,-0.2295,-0.0238,0.2057,1324.588,0.169167,-403.121799,-403.112506,-403.111561,-403.156533,34.331,-1909.4797665681,-1921.423772874,-1932.685049388,-1775.027178192 -gdb_55020,CC(=O)C1NC1C1CC1,2.92418,1.03226,0.92244,3.7016,81.6,-0.237,-0.0153,0.2217,1377.4351,0.169588,-403.126248,-403.116852,-403.115908,-403.161328,34.416,-1912.271554109,-1924.150926988,-1935.412831011,-1778.036083847 -gdb_55021,CC(=O)C1NC1C1CN1,3.03564,1.17823,1.03363,4.8834,76.98,-0.2286,-0.0219,0.2067,1236.5473,0.158829,-419.167281,-419.158199,-419.157255,-419.201791,33.084,-1789.415959562,-1800.6031900141,-1811.272098032,-1661.200183137 -gdb_55022,CC(=O)C1NC1C1CO1,2.88803,1.01133,0.92623,0.9711,73.54,-0.2446,-0.0237,0.2209,1322.8214,0.145795,-439.047331,-439.038202,-439.037258,-439.082458,32.667,-1726.417193507,-1736.6863782921,-1746.762290305,-1605.326154268 -gdb_55023,CC(=O)C1OC1C1CC1,3.02286,1.01845,0.92769,3.3132,77.83,-0.2484,-0.0271,0.2213,1363.0304,0.156775,-423.009204,-422.999891,-422.998947,-423.04425,33.655,-1851.0963292081,-1862.1392325901,-1872.808140608,-1723.577087773 -gdb_55024,CC(=O)C1OC1C1CN1,3.07009,1.19852,1.05005,3.9336,73.33,-0.238,-0.0349,0.2031,1208.4564,0.145797,-439.048836,-439.039766,-439.038822,-439.083472,32.412,-1727.3615945521,-1737.667802368,-1747.743714381,-1605.962448394 -gdb_55025,CC(=O)C1OC1C1CO1,2.95197,1.01038,0.94002,1.1731,69.79,-0.2559,-0.0366,0.2193,1301.8214,0.132708,-458.927864,-458.918696,-458.917752,-458.963389,32.01,-1663.7215142991,-1673.0776734891,-1682.5605894971,-1549.617787775 -gdb_55026,CC(=O)N1CC1C1CC1,3.16218,1.10255,0.90026,3.0879,81.43,-0.239,0.0155,0.2545,1349.1418,0.169382,-403.13835,-403.128813,-403.127869,-403.173841,34.303,-1919.865668027,-1931.656562137,-1942.91846616,-1785.888103964 -gdb_55027,CC(=O)N1CC1C1CN1,3.24188,1.09086,0.89803,2.9779,78.07,-0.2428,0.0085,0.2513,1327.2297,0.158178,-419.177777,-419.168387,-419.167443,-419.213225,33.308,-1796.002294026,-1806.9962517061,-1817.665159724,-1668.375121043 -gdb_55028,CC(=O)N1CC1C1CO1,3.29502,1.09208,0.89822,2.3389,74.05,-0.2487,0.0046,0.2533,1305.3068,0.145399,-439.059892,-439.050608,-439.049663,-439.095215,32.563,-1734.299334056,-1744.471254946,-1754.54653945,-1613.331286581 -gdb_55029,NC(=O)C1CC1C1CC1,2.8801,1.05084,0.93855,3.2638,81.16,-0.2432,0.0291,0.2723,1346.8006,0.171041,-403.160942,-403.151679,-403.150735,-403.195527,34.793,-1934.042351355,-1946.005182931,-1957.267086954,-1799.496264138 -gdb_55030,NC(=O)C1CC1C1CO1,3.1614,1.17182,0.99632,4.5717,72.79,-0.2337,0.0308,0.2645,1209.8782,0.147875,-439.081446,-439.072822,-439.071878,-439.115201,32.372,-1747.8246630421,-1758.410739872,-1768.486651885,-1625.8726814551 -gdb_55031,NC(=O)C1CC1N1CC1,3.16367,1.08355,0.94972,4.7951,78.09,-0.2298,0.0355,0.2654,1287.3442,0.159973,-419.195286,-419.18665,-419.185706,-419.228995,32.929,-1806.9893491071,-1818.456448573,-1829.125356591,-1678.270937973 -gdb_55032,NC(=O)C1CN1C1CC1,2.97108,1.10413,0.98845,2.7895,78.42,-0.2273,0.0147,0.2419,1280.6874,0.159005,-419.193316,-419.184213,-419.183269,-419.227655,33.955,-1805.753156377,-1816.92720914,-1827.596117158,-1677.430075913 -gdb_55033,NC(=O)C1NC1C1CC1,3.18795,1.068,0.86937,4.3329,76.73,-0.2314,0.0249,0.2563,1340.0984,0.159494,-419.192896,-419.183692,-419.182748,-419.229111,33.932,-1805.489602597,-1816.600276951,-1827.269184969,-1678.343729017 -gdb_55034,NC(=O)C1NC1C1CN1,2.94525,1.16123,1.07155,3.9379,71.98,-0.2411,0.023,0.2641,1193.6322,0.148889,-435.24151,-435.232651,-435.231706,-435.276068,32.57,-1687.391153779,-1697.829138485,-1707.904422989,-1565.582871753 -gdb_55035,NC(=O)C1NC1C1CO1,3.41992,1.03458,0.85222,3.6849,69.52,-0.2416,0.0154,0.257,1311.1931,0.135443,-455.113292,-455.1043,-455.103356,-455.148696,32.295,-1619.204143312,-1628.670116577,-1638.153032585,-1504.664298033 -gdb_55036,NC(=O)C1OC1C1CC1,3.18832,1.01487,0.92347,4.0097,74.3,-0.2507,0.0085,0.2592,1331.6386,0.146621,-439.080265,-439.071117,-439.070172,-439.114988,33.316,-1747.083574913,-1757.340837027,-1767.416121531,-1625.739022038 -gdb_55037,NC(=O)C1OC1C1CN1,3.103,1.22919,1.06008,4.8747,69.81,-0.2324,0.0008,0.2332,1164.751,0.135796,-455.119854,-455.111066,-455.110122,-455.153877,31.971,-1623.32185737,-1632.915842471,-1642.398758479,-1507.915422162 -gdb_55038,NC(=O)C1OC1C1CO1,3.04187,1.03816,0.95617,0.9306,65.79,-0.2559,0.0064,0.2623,1258.4945,0.123106,-475.004316,-474.995721,-474.994777,-475.038385,31.196,-1563.0916610231,-1571.918202617,-1580.80812262,-1454.451655362 -gdb_55039,NC(=O)N1CC1C1CC1,3.19534,1.13255,0.92009,3.0467,77.43,-0.2415,0.0446,0.2861,1296.9816,0.159519,-419.203871,-419.194892,-419.193948,-419.238328,33.527,-1812.376513872,-1823.628377751,-1834.297285769,-1684.12747947 -gdb_55040,NC(=O)N1CC1C1CN1,3.27951,1.12321,0.91815,3.5057,74.02,-0.2387,0.0386,0.2772,1273.7508,0.14834,-435.243393,-435.234575,-435.23363,-435.277692,32.548,-1688.572753226,-1699.036465801,-1709.111750305,-1566.601946369 -gdb_55041,NC(=O)N1CC1C1CO1,2.87978,1.17629,0.9878,3.2149,69.47,-0.249,0.0304,0.2793,1211.871,0.135554,-455.12628,-455.117548,-455.116604,-455.1607,31.789,-1627.354230204,-1636.983355809,-1646.466271817,-1512.196916069 -gdb_55042,[O-]C(=O)C1CC1C1C[NH2+]1,2.98227,1.27804,1.01268,4.4535,71.87,-0.2514,0.0143,0.2657,1189.924,0.149463,-439.112028,-439.103909,-439.102965,-439.144971,30.8,-1767.0151432801,-1777.918112155,-1787.994024168,-1644.553624385 -gdb_55043,CC(=O)C1CC1CC#C,3.90617,0.84644,0.78588,2.8844,83.44,-0.2457,-0.0175,0.2282,1503.618,0.156317,-385.86966,-385.859816,-385.858872,-385.905062,35.709,-1900.2070660751,-1910.917389687,-1921.586297705,-1773.167241516 -gdb_55044,CC(=O)C1CC1CC#N,3.93671,0.85204,0.7867,5.513,78.17,-0.2604,-0.0306,0.2298,1468.4734,0.146135,-401.978646,-401.969206,-401.968262,-402.013833,33.537,-1819.9925906051,-1830.0672476,-1840.143159613,-1699.195225578 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-gdb_55049,CC(=O)C1OC1CC#C,3.51127,0.86483,0.84615,1.1686,75.29,-0.253,-0.0318,0.2212,1417.3496,0.131611,-421.785766,-421.775999,-421.775055,-421.821655,34.326,-1711.2295931801,-1720.2105019881,-1729.693417996,-1597.610303604 -gdb_55050,CC(=O)C1OC1CC#N,3.46335,0.87056,0.85122,2.4375,70.03,-0.2657,-0.0451,0.2206,1383.6001,0.121316,-437.891978,-437.882593,-437.881649,-437.927668,32.256,-1629.2744077441,-1637.605844737,-1646.49576474,-1521.907617844 -gdb_55051,CC(=O)N1CC1CC#C,3.9285,0.88352,0.78752,2.9937,79.73,-0.2467,0.0055,0.2522,1460.5087,0.144514,-401.918299,-401.908459,-401.907515,-401.953996,34.804,-1782.124304982,-1791.947958377,-1802.02387039,-1661.6469695451 -gdb_55052,CC(=O)N1CC1CC#N,2.87287,1.17406,0.90284,6.6323,74.17,-0.2583,-0.006,0.2523,1277.4143,0.134236,-418.022787,-418.013344,-418.0124,-418.058281,32.709,-1699.08729403,-1708.2708882451,-1717.753804253,-1584.859948233 -gdb_55053,NC(=O)C1CC1CC#C,3.94632,0.85969,0.7954,3.9214,79.66,-0.2465,0.0225,0.269,1454.4977,0.145724,-401.941144,-401.931171,-401.930227,-401.977501,35.51,-1796.459748087,-1806.199942785,-1816.275854798,-1676.39656859 -gdb_55054,NC(=O)C1CC1CC#N,3.9674,0.86709,0.79741,6.863,74.48,-0.2633,0.0091,0.2724,1417.7768,0.135843,-418.050402,-418.041079,-418.040134,-418.085354,33.227,-1716.4159550651,-1725.67485036,-1735.157138859,-1601.84849939 -gdb_55055,NC(=O)C1CN1CC#C,4.11267,0.89254,0.82713,3.3619,77.01,-0.2314,0.0071,0.2385,1394.7478,0.133935,-417.968608,-417.95899,-417.958046,-418.003748,34.556,-1665.089483919,-1674.163264059,-1683.646180067,-1550.639999936 -gdb_55056,NC(=O)C1CN1CC#N,4.14844,0.89487,0.82569,6.7623,71.77,-0.2504,-0.0068,0.2436,1364.3708,0.123806,-434.076493,-434.067345,-434.066401,-434.111242,32.358,-1584.18412104,-1592.663650157,-1601.55357016,-1475.866655005 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-gdb_55061,NC(=O)N1CC1CC#C,2.92191,1.17292,0.90748,3.631,75.24,-0.2436,0.0367,0.2803,1269.5125,0.134606,-417.980951,-417.971679,-417.970735,-418.015576,34.062,-1672.834827506,-1682.12572576,-1691.608641768,-1558.062176388 -gdb_55062,NC(=O)N1CC1CC#N,2.48352,1.36229,1.02719,1.9812,69.13,-0.2566,0.0223,0.2789,1148.8427,0.123959,-434.09296,-434.083795,-434.082851,-434.128074,32.312,-1594.517311743,-1602.9861732071,-1611.87609321,-1486.428886493 -gdb_55063,CC(=O)C1CC1CC=O,3.53601,0.8161,0.75513,4.1923,78.63,-0.2454,-0.0268,0.2186,1543.5563,0.156272,-423.048233,-423.038417,-423.037473,-423.084216,34.464,-1875.5873779691,-1886.314644324,-1896.983552342,-1748.6561124671 -gdb_55064,CC(=O)C1CC1NC=O,3.04539,0.95929,0.88315,3.53,76.75,-0.2408,-0.0296,0.2112,1381.6246,0.146174,-439.12361,-439.114281,-439.113337,-439.158773,33.389,-1774.2829525181,-1784.426635503,-1794.502547516,-1653.2145036031 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-gdb_55085,CC(=O)C1OC2(C)CC12,3.89389,1.06607,1.05155,3.6454,76.49,-0.2357,-0.0155,0.2202,1250.9636,0.156293,-423.007194,-422.997948,-422.997004,-423.04154,33.928,-1849.8350361181,-1860.9199826031,-1871.588890621,-1721.876538383 -gdb_55086,CC(=O)N1CC2(C)CC12,3.79863,1.08683,0.93933,3.9532,81.74,-0.225,0.0327,0.2577,1310.6831,0.169445,-403.150378,-403.140974,-403.14003,-403.185033,34.404,-1927.413346279,-1939.287699086,-1950.549603109,-1792.911184692 -gdb_55087,CC(=O)N1CC2(O)CC12,3.87718,1.0951,0.94416,4.2105,74.21,-0.2279,0.029,0.2569,1250.5583,0.145759,-439.070952,-439.061862,-439.060918,-439.105251,33.263,-1741.239583596,-1751.533241232,-1761.609153245,-1619.628966905 -gdb_55088,CC12CC(C1N2)C(N)=O,3.39035,1.12937,0.99134,3.0936,76.41,-0.2424,0.0247,0.2672,1246.5605,0.15924,-419.206929,-419.197747,-419.196803,-419.241629,33.985,-1814.2954363941,-1825.4199159461,-1836.088823964,-1686.198886679 -gdb_55089,CC12CC(C1O2)C(N)=O,3.55322,1.10921,0.98373,2.2652,72.69,-0.2448,0.0229,0.2676,1238.8037,0.146176,-439.089039,-439.07987,-439.078926,-439.123715,33.548,-1752.5893388791,-1762.8334233041,-1772.9093353171,-1631.2152930811 -gdb_55090,CC12CC1C(C2)C(N)=O,3.2966,1.13521,0.9905,3.0929,80.03,-0.242,0.0314,0.2734,1267.1743,0.170524,-403.162975,-403.153644,-403.1527,-403.197829,34.859,-1935.3180771521,-1947.2382381161,-1958.500142139,-1800.9407898561 -gdb_55091,CC12CC1C([NH2+]2)C([O-])=O,3.22397,1.21187,1.04143,5.3123,72.22,-0.2451,0.0188,0.264,1183.0535,0.147954,-439.08804,-439.079818,-439.078874,-439.121111,31.332,-1751.9624573881,-1762.8007928361,-1772.876704849,-1629.581259645 -gdb_55092,CC12CC1C(O2)C(N)=O,3.15332,1.25926,1.06733,3.113,72.28,-0.2337,0.03,0.2637,1166.2921,0.146615,-439.08594,-439.077137,-439.076193,-439.119581,33.207,-1750.6446884881,-1761.118441207,-1771.19435322,-1628.621170875 -gdb_55093,CC12CC1N(C2)C(N)=O,3.94212,1.12008,0.96409,3.6752,77.17,-0.2273,0.0537,0.2809,1254.6728,0.159561,-419.213526,-419.204704,-419.20376,-419.246952,33.586,-1818.4351132671,-1829.7854960591,-1840.454404077,-1689.5391170861 -gdb_55094,CC12CN1C(C2)C(N)=O,3.20381,1.12739,1.0898,3.3001,75.99,-0.2347,0.0342,0.2688,1210.8,0.15924,-419.207026,-419.198135,-419.19719,-419.241054,33.669,-1814.356304767,-1825.663389438,-1836.331669947,-1685.8380690041 -gdb_55095,NC(=O)C1CC2(O)CC12,3.99635,1.03126,1.02381,2.2703,72.14,-0.2329,0.0295,0.2624,1218.5997,0.147097,-439.085061,-439.076122,-439.075177,-439.118962,33.701,-1750.093108077,-1760.481519572,-1770.556804076,-1628.232742804 -gdb_55096,NC(=O)N1CC2(O)CC12,4.01082,1.1303,0.97078,3.6713,69.63,-0.2289,0.0496,0.2785,1193.6529,0.13588,-455.134296,-455.125784,-455.12484,-455.167434,32.436,-1632.384342348,-1642.151519933,-1651.634435941,-1516.422561675 -gdb_55097,[NH3+]C12CC1C(C2)C([O-])=O,3.31222,1.1955,1.05215,5.8265,72.25,-0.2382,0.0162,0.2544,1167.9581,0.148066,-439.080329,-439.07185,-439.070906,-439.113814,32.316,-1747.1237354891,-1757.8008011241,-1767.876713137,-1625.0023264721 -gdb_55098,CC(=O)C1CC2(C1)CC2,4.1762,0.90238,0.84325,2.6139,84.34,-0.2387,-0.009,0.2297,1453.9817,0.180969,-387.089497,-387.080107,-387.079163,-387.124748,34.83,-2037.814142194,-2050.58646038,-2062.441360408,-1897.308602004 -gdb_55099,CC(=O)C1CC2(CC2)O1,4.08207,1.00767,0.93534,3.5315,76.74,-0.2281,-0.0155,0.2127,1324.6374,0.156568,-423.008736,-422.999549,-422.998605,-423.043918,33.456,-1850.8026549961,-1861.924624512,-1872.59353253,-1723.368754785 -gdb_55100,CC(=O)C1CC2(CN2)C1,4.37984,0.89092,0.84275,3.7767,80.88,-0.2415,-0.0138,0.2277,1433.8289,0.169855,-403.131618,-403.122427,-403.121483,-403.166999,33.853,-1915.6412774391,-1927.6492896631,-1938.911193686,-1781.594687386 -gdb_55101,CC(=O)C1CC2(CO2)C1,4.41113,0.89753,0.84319,3.9365,77.04,-0.2474,-0.0158,0.2316,1409.3006,0.157065,-423.015711,-423.006641,-423.005697,-423.050729,33.125,-1855.1795302711,-1866.3749183401,-1877.043826358,-1727.642718584 -gdb_55102,CC(=O)N1CC2(C1)CC2,4.30175,0.93663,0.83378,3.9556,82.29,-0.2323,0.0344,0.2667,1424.5517,0.169844,-403.152974,-403.143557,-403.142612,-403.188409,33.845,-1929.042359643,-1940.908554833,-1952.169831347,-1795.029655076 -gdb_55103,CC(=O)N1CC2(C1)CN2,4.39991,0.93832,0.83366,4.5671,78.67,-0.2368,0.0296,0.2664,1398.0892,0.158562,-419.193584,-419.18434,-419.183395,-419.228862,32.953,-1805.921328789,-1817.006902783,-1827.675183292,-1678.187479276 -gdb_55104,CC(=O)N1CC2(C1)CO2,4.47196,0.94101,0.83533,3.6337,74.8,-0.2404,0.025,0.2655,1374.8832,0.145799,-439.076452,-439.067349,-439.066404,-439.111416,32.223,-1744.6908830961,-1754.976383115,-1765.051667619,-1623.49755989 -gdb_55105,C1CC12CC(C2)C(=O)N,4.51371,0.88628,0.84946,3.4011,80.86,-0.2415,0.0297,0.2712,1422.2673,0.170804,-403.161267,-403.151941,-403.150997,-403.196712,34.468,-1934.24629178,-1946.169590289,-1957.431494312,-1800.239862303 -gdb_55106,NC(=O)C1CC2(CC2)O1,4.00513,1.0417,0.95258,2.8922,72.47,-0.2303,0.0301,0.2603,1264.0504,0.146965,-439.087787,-439.079058,-439.078114,-439.122056,32.751,-1751.803697611,-1762.323885996,-1772.399798009,-1630.17425565 -gdb_55107,NC(=O)C1CC2(CO2)C1,4.71386,0.88728,0.85281,5.0904,73.52,-0.2499,0.0246,0.2745,1372.2971,0.146861,-439.087746,-439.078749,-439.077805,-439.122827,32.778,-1751.777969742,-1762.1299857151,-1772.205897728,-1630.658065089 -gdb_55108,C1CC12CN(C2)C(=O)N,4.39454,0.95604,0.85843,3.6661,77.91,-0.2331,0.0555,0.2887,1368.841,0.160067,-419.215326,-419.206588,-419.205644,-419.249076,33.01,-1819.564629467,-1830.967723015,-1841.636631033,-1690.871946202 -gdb_55109,C1C2(N1)CN(C2)C(=O)N,4.49814,0.95867,0.85922,4.69,74.3,-0.2388,0.0497,0.2886,1341.9497,0.148786,-435.256047,-435.247484,-435.246539,-435.289647,32.112,-1696.513252112,-1707.136979482,-1717.212263986,-1574.103816464 -gdb_55110,C1C2(CN1C(=O)N)CO2,4.57151,0.96142,0.8609,3.9994,70.46,-0.243,0.0469,0.29,1319.2452,0.135964,-455.139031,-455.13057,-455.129626,-455.17256,31.419,-1635.355597463,-1645.154778007,-1654.637694015,-1519.639172809 -gdb_55111,[O-]C(=O)C1CC2(CC2)[NH2+]1,4.28393,0.97824,0.90698,5.27,72.62,-0.2419,0.0176,0.2596,1303.445,0.148189,-439.085924,-439.077733,-439.076789,-439.11955,31.057,-1750.6346483441,-1761.4924365711,-1771.568348584,-1628.601718096 -gdb_55112,[O-]C(=O)C1CC2(C[NH2+]2)C1,3.58001,1.19463,1.06308,5.4288,72.39,-0.2524,0.017,0.2693,1152.2877,0.148612,-439.079233,-439.071234,-439.07029,-439.111947,30.869,-1746.4359856251,-1757.41425558,-1767.490167593,-1623.830767169 -gdb_55113,CC(=O)C1CC2CC12C,2.42585,1.434,1.14168,2.841,82.77,-0.2283,-0.0088,0.2196,1183.2002,0.180855,-387.091024,-387.081572,-387.080627,-387.125601,35.244,-2038.7723484371,-2051.505761065,-2063.360033584,-1897.843867181 -gdb_55114,CC(=O)C1CC2CC12O,2.47875,1.44506,1.15511,1.9644,75.73,-0.2282,-0.0103,0.218,1133.6991,0.15721,-423.014374,-423.005206,-423.004262,-423.04857,34.125,-1854.340550738,-1865.4744429251,-1876.143350943,-1726.287926653 -gdb_55115,CC(=O)C1CC2NC12C,2.43303,1.44333,1.16551,3.3031,79.51,-0.2235,-0.0041,0.2195,1153.3199,0.169535,-403.12961,-403.120392,-403.119448,-403.16401,34.474,-1914.3812393671,-1926.372308848,-1937.634212871,-1779.7190629851 -gdb_55116,CC(=O)C1CC2OC12C,2.46829,1.42789,1.18457,2.8612,75.73,-0.2348,-0.0112,0.2237,1132.8517,0.156682,-423.015622,-423.00649,-423.005546,-423.049832,33.833,-1855.1236819701,-1866.280164481,-1876.949072499,-1727.079843011 -gdb_55117,CC(=O)C1CN2CC12C,2.53375,1.41457,1.13252,2.8338,78.9,-0.2291,-0.0176,0.2114,1167.0076,0.169171,-403.129868,-403.120512,-403.119568,-403.16451,34.388,-1914.543136689,-1926.447609928,-1937.709513951,-1780.032817485 -gdb_55118,CC(=O)C1NC2CC12O,2.49532,1.46467,1.16262,3.0509,72.56,-0.2174,-0.0098,0.2076,1111.4161,0.145477,-439.04308,-439.03402,-439.033076,-439.077215,33.604,-1723.749652748,-1734.0621356541,-1744.138047667,-1602.0361245811 -gdb_55119,CC(=O)C1OC2CC12C,2.49541,1.45667,1.16156,3.8911,75.73,-0.2369,-0.0178,0.2191,1140.5842,0.15635,-423.002838,-422.993586,-422.992642,-423.037186,33.869,-1847.1016069141,-1858.1827883451,-1868.851696363,-1719.1443641971 -gdb_55120,CC(=O)C1OC2CC12O,2.5501,1.46741,1.17619,3.4001,68.88,-0.236,-0.02,0.216,1090.7546,0.132743,-458.924373,-458.915475,-458.91453,-458.958286,32.694,-1661.5308803801,-1671.056467,-1680.538755499,-1546.415609348 -gdb_55121,CC(=O)N1CC2CC12C,2.65482,1.45068,1.11485,3.4747,80.87,-0.2252,0.031,0.2562,1166.4249,0.169543,-403.152956,-403.143588,-403.142644,-403.187455,34.393,-1929.031064481,-1940.928007612,-1952.189911635,-1794.43101149 -gdb_55122,CC12CC1CC2C(N)=O,2.58603,1.41076,1.11879,3.2729,78.9,-0.2324,0.0336,0.266,1164.128,0.170133,-403.16135,-403.151793,-403.150849,-403.196963,35.111,-1934.2983750271,-1946.0767189571,-1957.33862298,-1800.3973670621 -gdb_55123,CC12CC1CN2C(N)=O,2.68302,1.4865,1.15906,3.3091,76.55,-0.2274,0.0531,0.2805,1115.9646,0.159567,-419.216339,-419.207543,-419.206598,-419.249641,33.631,-1820.2002960841,-1831.5669941101,-1842.235274619,-1691.2264887871 -gdb_55124,CC12CC1[NH2+]C2C([O-])=O,2.5565,1.49309,1.16671,5.1096,71.4,-0.2437,0.0164,0.26,1096.0874,0.147975,-439.080386,-439.072089,-439.071144,-439.113425,31.498,-1747.159503502,-1757.9507757751,-1768.026060279,-1624.758225471 -gdb_55125,CC12CC1OC2C(N)=O,2.70403,1.36435,1.16091,5.0689,71.76,-0.2393,0.0147,0.254,1122.0149,0.146421,-439.071171,-439.062244,-439.0613,-439.105185,33.382,-1741.3770080671,-1751.7729496701,-1761.8488616831,-1619.5875513111 -gdb_55126,CC12NC1CC2C(N)=O,2.63037,1.31104,1.21086,4.5161,75.92,-0.225,0.036,0.2611,1134.3131,0.159896,-419.206563,-419.197805,-419.19686,-419.240333,33.473,-1814.0657681001,-1825.4563114681,-1836.124591977,-1685.3856350151 -gdb_55127,CC12OC1CC2C(N)=O,2.65396,1.33592,1.22368,3.2531,71.96,-0.2347,0.0277,0.2624,1108.6159,0.146978,-439.091665,-439.082966,-439.082022,-439.12523,32.937,-1754.2371775131,-1764.7761911681,-1774.852103181,-1632.1659692161 -gdb_55128,NC(=O)C1CC2CC12O,2.63765,1.44303,1.13065,3.4454,71.58,-0.2382,0.0284,0.2665,1109.8343,0.146874,-439.085856,-439.076864,-439.07592,-439.120029,33.694,-1750.591977732,-1760.9471312501,-1771.023043263,-1628.902294907 -gdb_55129,NC(=O)C1NC2CC12O,2.55002,1.50361,1.15333,4.1555,68.56,-0.2154,0.0312,0.2466,1078.5322,0.135323,-455.113987,-455.105114,-455.10417,-455.148378,33.116,-1619.640262067,-1629.180908903,-1638.663824911,-1504.464750171 -gdb_55130,NC(=O)C1OC2CC12O,2.6872,1.39777,1.19454,3.561,65.31,-0.2341,0.0082,0.2423,1070.0453,0.122783,-474.995313,-474.986685,-474.985741,-475.029023,32.176,-1557.4421974961,-1566.248031293,-1575.137951296,-1448.576916104 -gdb_55131,[NH3+]C12CC1CC2C([O-])=O,2.51186,1.53842,1.15957,5.8232,71.75,-0.2331,0.0235,0.2566,1084.6614,0.148529,-439.087739,-439.079482,-439.078538,-439.120704,31.907,-1751.7735771791,-1762.5899498121,-1772.665861825,-1629.3258634821 -gdb_55132,[NH3+]C12CC1NC2C([O-])=O,2.55081,1.54675,1.15512,6.7799,68.59,-0.2205,0.0226,0.243,1068.0588,0.136842,-455.11651,-455.108348,-455.107404,-455.149366,31.423,-1621.2234672741,-1631.2102730091,-1640.693189017,-1505.0847290631 -gdb_55133,[NH3+]C12CC1OC2C([O-])=O,2.55771,1.5782,1.18533,6.5554,64.75,-0.2382,0.0146,0.2527,1039.1066,0.123775,-474.995655,-474.987497,-474.986553,-475.028637,30.804,-1557.6568055741,-1566.7575686011,-1575.6474886041,-1448.3346976301 -gdb_55134,CC(=O)C1CC2CC1C2,3.37747,1.25368,1.12074,2.5261,82.13,-0.2375,-0.0077,0.2298,1180.207,0.183676,-387.105298,-387.096992,-387.096048,-387.138734,32.142,-2047.7294119031,-2061.181949845,-2073.036849873,-1906.084942878 -gdb_55135,CC(=O)C1CC2CC1O2,3.45568,1.28668,1.12699,3.8906,74.62,-0.2412,-0.0107,0.2306,1137.3973,0.159212,-423.023777,-423.015547,-423.014602,-423.058024,30.896,-1860.2410178651,-1871.9635134941,-1882.631794003,-1732.220396739 -gdb_55136,CC(=O)C1CC2CN1C2,3.28838,1.33675,1.18782,2.1199,78.51,-0.2373,-0.0163,0.2209,1119.2964,0.17222,-403.1339,-403.125805,-403.124861,-403.167281,31.193,-1917.073252977,-1929.7690150651,-1941.030919088,-1781.771644924 -gdb_55137,CC(=O)C1OC2CC1C2,3.46068,1.28695,1.19859,3.3445,75.34,-0.235,-0.0165,0.2185,1115.4258,0.159307,-423.02057,-423.012541,-423.011597,-423.053605,30.79,-1858.2285965021,-1870.0772214401,-1880.746129458,-1729.447434468 -gdb_55138,CC(=O)N1CC2CC1C2,3.41972,1.28701,1.10518,3.9862,80.61,-0.2248,0.0431,0.2679,1162.7908,0.172489,-403.167151,-403.158927,-403.157983,-403.200926,31.3,-1937.938554736,-1950.553368163,-1961.815272186,-1802.884185229 -gdb_55139,NC(=O)C1CC2CC1C2,3.4086,1.25754,1.17755,3.3038,78.71,-0.241,0.0316,0.2726,1130.4264,0.173696,-403.178579,-403.17047,-403.169525,-403.211684,31.678,-1945.109727588,-1957.79670455,-1969.057981064,-1809.634927051 -gdb_55140,NC(=O)C1CC2CC1O2,3.48438,1.31673,1.1446,4.3465,70.87,-0.2434,0.0312,0.2746,1094.9083,0.149009,-439.095881,-439.087845,-439.086901,-439.129191,30.598,-1756.8827554571,-1767.8378075791,-1777.913719592,-1634.651532365 -gdb_55141,NC(=O)C1CC2CN1C2,3.37123,1.37988,1.18374,2.965,74.76,-0.2403,0.0297,0.27,1079.2653,0.162511,-419.209106,-419.201478,-419.200534,-419.24145,30.405,-1815.6615234871,-1827.761152025,-1838.430060043,-1686.086562568 -gdb_55142,NC(=O)C1OC2CC1C2,3.44778,1.35917,1.2155,2.9873,71.12,-0.2332,0.0323,0.2656,1059.6551,0.149706,-439.09953,-439.09195,-439.091006,-439.131747,30.041,-1759.172535798,-1770.413732024,-1780.489644037,-1636.255445369 -gdb_55143,NC(=O)N1CC2CC1C2,3.50559,1.32761,1.14402,3.6294,76.15,-0.2256,0.0603,0.2858,1109.2541,0.162542,-419.22966,-419.222021,-419.221077,-419.261996,30.494,-1828.559343473,-1840.652069412,-1851.32097743,-1698.979362482 -gdb_55144,[O-]C(=O)C1CC2CC1[NH2+]2,3.58327,1.3025,1.22121,6.3403,71.2,-0.2467,0.0275,0.2742,1060.1785,0.151306,-439.101638,-439.094673,-439.093729,-439.133167,27.946,-1760.4953247701,-1772.122439031,-1782.198351044,-1637.146508149 -gdb_55145,[O-]C(=O)C1CC2C[NH+]1C2,3.38103,1.4277,1.22558,10.1231,71.48,-0.1951,0.0343,0.2294,1035.4018,0.150788,-439.057642,-439.050451,-439.049507,-439.089798,28.192,-1732.8874388061,-1744.3727360331,-1754.448648046,-1609.932070328 -gdb_55146,[O-]C(=O)C1C[NH+]2CC1C2,3.49031,1.33883,1.25158,12.4995,72.08,-0.1728,0.0018,0.1746,1042.6403,0.151159,-439.039805,-439.032721,-439.031777,-439.07177,28.056,-1721.6945607731,-1733.247001463,-1743.322913476,-1598.6193380761 -gdb_55147,[O-]C(=O)C1[NH2+]C2CC1C2,3.43188,1.34989,1.21472,5.2839,70.73,-0.2455,0.0207,0.2662,1056.5173,0.151074,-439.101103,-439.094049,-439.093105,-439.132859,28.212,-1760.1596074551,-1771.730873415,-1781.806785428,-1636.953235377 -gdb_55148,CC(=O)C1CC2CC2C1,3.00432,1.26628,1.17537,2.6439,81.41,-0.2419,-0.0112,0.2307,1173.2819,0.183273,-387.115729,-387.107045,-387.106101,-387.14947,33.165,-2054.274958282,-2067.4902978221,-2079.34519785,-1912.821879502 -gdb_55149,CC(=O)C1CC2CC2O1,2.85098,1.40962,1.24682,1.8689,73.95,-0.2301,-0.0163,0.2137,1086.7609,0.158686,-423.034445,-423.025999,-423.025055,-423.068138,31.84,-1866.9352838771,-1878.5222375621,-1889.19114558,-1738.5670227651 -gdb_55150,CC(=O)C1CC2CN2C1,3.11047,1.26233,1.18205,2.3398,78.4,-0.2297,-0.0173,0.2124,1149.5818,0.17161,-403.152849,-403.144299,-403.143355,-403.186585,32.225,-1928.9639210181,-1941.374166511,-1952.636070534,-1793.88507866 -gdb_55151,CC(=O)C1CC2NC2C1,2.7233,1.43683,1.28534,3.614,77.95,-0.2308,0.0046,0.2354,1087.6603,0.171962,-403.159051,-403.150773,-403.149828,-403.192206,32.198,-1932.855731836,-1945.436659777,-1956.697936291,-1797.412306749 -gdb_55152,CC(=O)C1CC2OC2C1,2.76062,1.45567,1.29515,3.6315,74.13,-0.2389,-0.0036,0.2353,1065.3532,0.159198,-423.04369,-423.035494,-423.03455,-423.077008,31.378,-1872.7366045821,-1884.4804355171,-1895.1493435351,-1744.1330275951 -gdb_55153,CC(=O)C1OC2CC2O1,3.25668,1.36522,1.26118,2.1118,67.56,-0.2293,-0.0248,0.2045,1058.3271,0.134034,-458.948753,-458.940399,-458.939455,-458.982551,30.595,-1676.8295498001,-1686.6965013161,-1696.1794173241,-1561.642115233 -gdb_55154,CC(=O)N1CC2CC2C1,3.46669,1.21671,1.01619,3.8274,79.72,-0.2305,0.0352,0.2657,1217.9822,0.172173,-403.183678,-403.175135,-403.174191,-403.21725,32.205,-1948.309395979,-1960.724034035,-1971.985938058,-1813.127642145 -gdb_55155,CC(=O)N1CC2NC2C1,3.54561,1.22138,1.01235,4.7735,76.48,-0.2295,0.038,0.2675,1198.8384,0.160756,-419.223832,-419.21543,-419.214486,-419.25737,31.373,-1824.9022210211,-1836.5161575931,-1847.1850656111,-1696.076505848 -gdb_55156,CC(=O)N1CC2OC2C1,3.57657,1.2287,1.01589,3.8754,72.49,-0.2385,0.0322,0.2707,1176.0926,0.147885,-439.107243,-439.098931,-439.097987,-439.140731,30.618,-1764.012512715,-1774.794372353,-1784.870284366,-1641.892986225 -gdb_55157,NC(=N)C1OC2CC2O1,3.04195,1.46814,1.30685,3.0592,67.52,-0.2371,0.0275,0.2646,1015.4629,0.137209,-455.122798,-455.115018,-455.114074,-455.155373,30.318,-1625.169243866,-1635.395758039,-1644.878674047,-1508.854175626 -gdb_55158,NC(=O)C1CC2CC2C1,3.00745,1.30482,1.20355,3.4666,77.78,-0.2448,0.0289,0.2737,1125.61,0.173135,-403.187888,-403.179426,-403.178482,-403.221317,32.75,-1950.951208869,-1963.416675154,-1974.678579177,-1815.679721248 -gdb_55159,NC(=O)C1CC2CC2O1,2.97242,1.41493,1.2517,2.8025,70.29,-0.2315,0.0307,0.2622,1054.5702,0.149018,-439.110148,-439.10211,-439.101165,-439.143055,31.13,-1765.83542636,-1776.789223464,-1786.864507968,-1643.351317141 -gdb_55160,NC(=O)C1CC2OC2C1,2.9195,1.41042,1.25689,4.3823,70.6,-0.2427,0.034,0.2767,1057.4064,0.148644,-439.114463,-439.106188,-439.105244,-439.147838,31.265,-1768.543127695,-1779.348205166,-1789.424117179,-1646.352692688 -gdb_55161,NC(=O)C1OC2CC2O1,3.8241,1.23774,1.1124,4.1819,64.46,-0.2438,0.0163,0.2601,1095.663,0.124201,-475.02346,-475.015501,-475.014557,-475.056674,29.865,-1575.1046933191,-1584.330330637,-1593.22025064,-1465.928167463 -gdb_55162,NC(=O)N1CC2CC2C1,3.70733,1.20346,1.0026,3.8336,75.99,-0.2298,0.0589,0.2887,1196.8103,0.161912,-419.245915,-419.237719,-419.236775,-419.278913,31.604,-1838.759502268,-1850.502705694,-1861.171613712,-1709.594932235 -gdb_55163,NC(=O)N1CC2NC2C1,3.56789,1.24811,1.04542,4.793,72.65,-0.2287,0.0609,0.2897,1151.8215,0.150653,-435.285904,-435.277898,-435.276954,-435.318938,30.672,-1715.248788325,-1726.222038208,-1736.297950221,-1592.484182583 -gdb_55164,NC(=O)N1CC2OC2C1,3.57688,1.26337,1.05711,4.3599,68.69,-0.2378,0.0574,0.2952,1124.828,0.137839,-455.169562,-455.161678,-455.160733,-455.202504,29.869,-1654.514074742,-1664.675327979,-1674.157616478,-1538.429302305 -gdb_55165,[O-]C(=O)C1CC2CC2[NH2+]1,2.90778,1.42964,1.27643,5.2186,69.87,-0.2414,0.0177,0.2592,1041.8213,0.150347,-439.111818,-439.104343,-439.103399,-439.144118,29.379,-1766.8833663901,-1778.190451061,-1788.266363074,-1644.018359208 -gdb_55166,[O-]C(=O)C1CC2[NH2+]C2C1,3.1671,1.34745,1.26532,6.9169,70.62,-0.2381,0.0368,0.275,1049.9794,0.150613,-439.119239,-439.111913,-439.110968,-439.15116,28.853,-1771.5401106791,-1782.9406941911,-1793.015978695,-1648.4372775861 -gdb_55167,CC(=O)C1CC2CCC12,3.04746,1.20648,1.15695,2.6203,82.05,-0.2358,-0.01,0.2258,1198.8732,0.182115,-387.087533,-387.078588,-387.077644,-387.122335,33.309,-2036.5817145181,-2049.6332742091,-2061.488174237,-1895.794422787 -gdb_55168,CC(=O)C1CC2CCN12,3.04128,1.28678,1.18837,1.258,78.43,-0.2176,-0.0215,0.1961,1147.3582,0.170569,-403.120497,-403.111764,-403.11082,-403.154754,32.405,-1908.6627498501,-1920.958161196,-1932.220065219,-1773.9108396811 -gdb_55169,CC(=O)C1CC2COC12,2.79691,1.43747,1.26249,2.857,74.63,-0.2383,-0.0074,0.231,1081.6112,0.158503,-423.011402,-423.002888,-423.001944,-423.045358,31.459,-1852.47559399,-1864.019877063,-1874.688785081,-1724.2723677451 -gdb_55170,CC(=O)C1CC2OCC12,3.08982,1.23659,1.18562,3.8517,74.83,-0.2421,-0.0169,0.2252,1141.8317,0.158327,-423.008311,-422.999703,-422.998758,-423.042652,31.567,-1850.5359636711,-1862.0212608981,-1872.689541407,-1722.5743283911 -gdb_55171,CC(=O)C1NC2COC12,2.95241,1.3925,1.19714,3.9274,71.62,-0.2278,-0.0056,0.2222,1090.4692,0.146669,-439.045766,-439.037314,-439.03637,-439.079628,31.129,-1725.4351419221,-1736.1291503,-1746.205062313,-1603.550303798 -gdb_55172,CC(=O)C1OC2CCC12,2.98802,1.31734,1.26923,3.5272,74.83,-0.2371,-0.0184,0.2188,1106.6217,0.158049,-423.008369,-422.999706,-422.998762,-423.042798,31.716,-1850.5723591931,-1862.0231434251,-1872.692051443,-1722.665944705 -gdb_55173,CC(=O)C1OC2CNC12,2.89249,1.42165,1.2789,4.6979,71.39,-0.2284,-0.0059,0.2225,1064.3687,0.146693,-439.046016,-439.037542,-439.036598,-439.079891,31.087,-1725.5920191721,-1736.272222352,-1746.348134365,-1603.715338665 -gdb_55174,CC(=O)C1OC2COC12,2.90472,1.45821,1.33098,3.3305,67.68,-0.2423,-0.0158,0.2265,1027.2965,0.134089,-458.92873,-458.920365,-458.91942,-458.962774,30.035,-1664.2649370931,-1674.12498601,-1683.6072745091,-1549.23186974 -gdb_55175,CC(=O)N1CC2CCC12,3.25143,1.26251,1.04085,3.7979,80.49,-0.2301,0.034,0.264,1209.1289,0.170962,-403.155161,-403.146228,-403.145284,-403.190154,32.353,-1930.414721826,-1942.584631372,-1953.846535395,-1796.124658281 -gdb_55176,CC(=O)N1CC2OCC12,3.3675,1.27902,1.06179,2.7708,73.27,-0.2405,0.0242,0.2647,1152.9634,0.147191,-439.075019,-439.066465,-439.065521,-439.109405,30.615,-1743.791662699,-1754.421665159,-1764.497577172,-1622.235639291 -gdb_55177,NC(=O)C1CC2CCC12,3.06652,1.28535,1.08343,3.3739,78.13,-0.2365,0.0326,0.2691,1174.9576,0.171796,-403.156948,-403.14816,-403.147216,-403.191287,33.043,-1931.536080409,-1943.79697876,-1955.058882783,-1796.835625978 -gdb_55178,NC(=O)C1CC2CCN12,3.22494,1.32618,1.09373,4.1434,74.93,-0.2088,0.0244,0.2332,1140.2497,0.160203,-419.189297,-419.180746,-419.179802,-419.223253,32.139,-1803.2311977061,-1814.751635437,-1825.420543455,-1674.667781295 -gdb_55179,NC(=O)C1CC2COC12,3.31425,1.32172,1.10204,3.8429,71.45,-0.2321,0.0328,0.2649,1111.6118,0.149058,-439.083664,-439.075622,-439.074678,-439.117525,30.445,-1749.216478004,-1760.167765072,-1770.243677085,-1627.331012371 -gdb_55180,NC(=O)C1CC2OCC12,3.29412,1.22698,1.17221,4.9348,71.45,-0.2363,0.021,0.2574,1115.1515,0.148171,-439.079988,-439.071484,-439.07054,-439.114158,31.224,-1746.9097549201,-1757.57113283,-1767.647044843,-1625.218189568 -gdb_55181,NC(=O)C1NC2COC12,3.39539,1.34316,1.12032,3.8447,68.1,-0.229,0.0235,0.2525,1083.2375,0.137597,-455.120833,-455.112989,-455.112045,-455.153812,29.905,-1623.936188681,-1634.122542278,-1643.605458286,-1507.874634077 -gdb_55182,NC(=O)C1OC2CCC12,3.13522,1.3384,1.25272,3.8603,71.64,-0.2389,0.012,0.2509,1074.8671,0.148163,-439.079322,-439.071024,-439.07008,-439.112853,31.207,-1746.491833926,-1757.28247869,-1767.358390703,-1624.399290323 -gdb_55183,NC(=O)C1OC2CNC12,3.47777,1.30406,1.14826,5.5402,68.58,-0.2319,0.0124,0.2444,1082.7181,0.137584,-455.120055,-455.112285,-455.11134,-455.153067,29.729,-1623.447986679,-1633.680775942,-1643.163064441,-1507.407139872 -gdb_55184,NC(=O)C1OC2COC12,3.38555,1.38184,1.16271,4.2615,64.57,-0.242,0.0049,0.2469,1046.365,0.124917,-475.000596,-474.992853,-474.991908,-475.033937,28.91,-1560.757327543,-1570.118506805,-1579.007799299,-1451.66049533 -gdb_55185,NC(=O)N1CC2CCC12,3.20396,1.34223,1.10268,3.5527,76.08,-0.2291,0.055,0.284,1137.2367,0.161142,-419.217574,-419.209293,-419.208348,-419.250873,31.543,-1820.975269699,-1832.66513486,-1843.333415369,-1691.999579875 -gdb_55186,NC(=O)N1CC2OCC12,3.33794,1.35594,1.1196,3.254,69.01,-0.2395,0.0474,0.2869,1085.6693,0.137303,-455.137819,-455.129868,-455.128924,-455.170705,29.869,-1634.595056555,-1644.714266689,-1654.197182697,-1518.475143614 -gdb_55187,[O-]C(=O)C1CC2CC[NH+]12,2.89673,1.46728,1.20033,10.4429,71.85,-0.194,0.0029,0.1969,1061.1347,0.149513,-439.045616,-439.037851,-439.036906,-439.078968,29.36,-1725.3410155721,-1736.466122633,-1746.541407137,-1603.136147858 -gdb_55188,[O-]C(=O)C1CC2C[NH2+]C12,3.38813,1.31457,1.11803,6.5417,71.25,-0.2401,0.0251,0.2652,1102.2536,0.15009,-439.085399,-439.07796,-439.077015,-439.117723,28.871,-1750.3052061191,-1761.6348811141,-1771.710165618,-1627.455259153 -gdb_55189,[O-]C(=O)C1CC2[NH2+]CC12,2.94759,1.45452,1.31194,6.202,71.08,-0.2423,0.0219,0.2642,1024.2973,0.150214,-439.081013,-439.073725,-439.072781,-439.112812,28.887,-1747.5529516451,-1758.9773804991,-1769.053292512,-1624.373562454 -gdb_55190,[O-]C(=O)C1C[NH+]2CCC12,2.68787,1.59181,1.4413,11.0637,70.82,-0.1804,-0.0031,0.1773,979.1526,0.149928,-439.035457,-439.027946,-439.027002,-439.0678,29.103,-1718.9661516411,-1730.250645988,-1740.326558001,-1596.128127346 -gdb_55191,[O-]C(=O)C1[NH2+]C2CCC12,3.13688,1.29139,1.23721,5.1361,70.8,-0.248,0.0148,0.2628,1080.6015,0.149631,-439.084166,-439.076532,-439.075588,-439.116846,29.437,-1749.531487522,-1760.738798262,-1770.814710275,-1626.90493376 -gdb_55192,[O-]C(=O)C1NC2C[NH2+]C12,3.48713,1.33293,1.13857,6.7698,68,-0.234,0.0155,0.2495,1073.9229,0.138404,-455.12303,-455.11568,-455.114736,-455.1552,28.5,-1625.3148259541,-1635.811168997,-1645.294085005,-1508.745616569 -gdb_55193,[O-]C(=O)C1OC2C[NH2+]C12,3.45985,1.37808,1.17437,7.1371,64.45,-0.2489,-0.0012,0.2477,1039.232,0.125709,-475.002573,-474.995339,-474.994395,-475.034811,27.451,-1561.9979128361,-1571.6784941791,-1580.568414182,-1452.208938196 -gdb_55194,CC(=O)C1CC=C(C)C1,3.65063,0.97516,0.84769,2.4212,85.47,-0.2296,-0.0069,0.2227,1438.9776,0.181205,-387.137318,-387.127597,-387.126653,-387.17285,35.284,-2067.822250083,-2080.38686279,-2092.241762818,-1927.493039922 -gdb_55195,CC(=O)C1CN=C(C)O1,3.50063,1.14573,0.99076,2.6867,73.62,-0.2401,-0.0203,0.2198,1249.7497,0.145962,-439.130405,-439.121105,-439.120161,-439.165436,32.654,-1778.546876173,-1788.7087569191,-1798.784668932,-1657.3955960701 -gdb_55196,CC1=CCN(C1)C(=O)C,3.73696,1.04796,0.83535,3.7714,83.05,-0.2271,0.0166,0.2437,1397.8814,0.170264,-403.203659,-403.194206,-403.193262,-403.238177,34.279,-1960.847653308,-1972.691258174,-1983.953162197,-1826.259522988 -gdb_55197,CC1=CCC(C1)C(N)=O,3.76746,0.95533,0.86835,3.2349,82.02,-0.2264,0.0313,0.2577,1402.3783,0.170969,-403.209177,-403.19954,-403.198596,-403.244834,34.959,-1964.3102479701,-1976.0383911801,-1987.300295203,-1830.4368504011 -gdb_55198,CC1=CCN(C1)C(=O)N,3.82757,1.05681,0.84407,3.6938,79.19,-0.2248,0.0184,0.2432,1358.9621,0.160034,-419.265965,-419.256855,-419.255911,-419.300047,33.655,-1851.341057718,-1862.510717918,-1873.1796259361,-1722.8567074411 -gdb_55199,CC1=[NH+]CC(N1)C([O-])=O,3.18773,1.2327,0.99187,5.7983,70.11,-0.2321,0.007,0.2391,1193.1204,0.137047,-455.207692,-455.199156,-455.198212,-455.241515,30.98,-1678.440992912,-1688.1931102811,-1697.6760262891,-1562.909055904 -gdb_55200,CC1=NCC(O1)C(N)=O,3.29734,1.21622,0.98137,3.6901,69.33,-0.2427,0.0192,0.262,1202.1122,0.136175,-455.20707,-455.198161,-455.197217,-455.241518,32.081,-1678.050682314,-1687.568738826,-1697.051654834,-1562.910938431 -gdb_55201,NC(=O)C1CN=C(N)O1,3.36725,1.22808,0.9926,4.4984,65.73,-0.2308,0.0255,0.2563,1162.1314,0.125733,-471.262041,-471.253397,-471.252452,-471.296147,31.725,-1563.941308209,-1572.736474353,-1581.625766847,-1454.964330215 -gdb_55202,NC1=[NH+]CC(C1)C([O-])=O,2.80311,1.72045,1.41176,2.7157,66.96,-0.245,0.0194,0.2644,950.2952,0.139172,-455.188692,-455.181452,-455.180508,-455.219969,29.365,-1666.518321912,-1677.083690945,-1686.566606953,-1549.38874699 -gdb_55203,NC1=[NH+]CC(N1)C([O-])=O,3.28506,1.23597,0.99592,6.0611,66.47,-0.2277,0.0257,0.2534,1157.1143,0.127034,-471.264222,-471.256189,-471.255245,-471.297313,30.157,-1565.309905338,-1574.488479481,-1583.378399484,-1455.696005709 -gdb_55204,NC1=[NH+]CC(O1)C([O-])=O,2.93015,1.77571,1.44721,2.7472,59.56,-0.2542,0.0054,0.2595,903.9027,0.114741,-491.115193,-491.108086,-491.107142,-491.146528,28.047,-1484.063805072,-1492.934899805,-1501.2318238031,-1380.085563772 -gdb_55205,CC(=N)N1CC=CC1=O,2.76851,1.58307,1.01982,4.2305,77.07,-0.2516,-0.0504,0.2012,1125.1349,0.137065,-418.064708,-418.056584,-418.05564,-418.097665,30.47,-1725.393098819,-1735.404377405,-1744.887293413,-1609.573762689 -gdb_55206,CC(=O)C1CC=CC1=O,2.53732,1.53729,1.086,2.7836,75.62,-0.2475,-0.0561,0.1913,1116.249,0.135123,-421.888915,-421.880489,-421.879545,-421.922556,30.914,-1775.9565190211,-1785.778917398,-1795.261833406,-1660.9265892131 -gdb_55207,CC(=O)N1CC=CC1=N,2.74058,1.5962,1.02125,3.7281,78.12,-0.2432,-0.0416,0.2016,1123.6348,0.136854,-418.067901,-418.059698,-418.058754,-418.100876,30.635,-1727.396735056,-1737.358440431,-1746.841356439,-1611.588694088 -gdb_55208,CC(=O)N1CC=CC1=O,2.77453,1.6001,1.02759,2.9619,72.56,-0.2586,-0.0533,0.2052,1102.1748,0.124475,-437.971029,-437.962905,-437.96196,-438.004019,29.762,-1678.879621703,-1688.002347545,-1696.891640039,-1569.818557503 -gdb_55209,NC(=[NH2+])[C-]1NC=CC1=O,2.7662,1.56266,1.00641,5.7402,80.56,-0.1797,-0.0216,0.1581,1115.8516,0.126549,-434.117539,-434.109482,-434.108538,-434.149737,31.688,-1609.940855454,-1619.1049968901,-1627.994916893,-1500.02261396 -gdb_55210,C1C=CC(=O)N1C(=N)N,2.84339,1.60455,1.03505,3.816,73.11,-0.2247,-0.0508,0.174,1089.4235,0.12643,-434.128615,-434.12077,-434.119826,-434.161099,30.131,-1616.891145138,-1626.188318482,-1635.078238485,-1507.152371218 -gdb_55211,NC(=O)C1CC=CC1=O,2.58137,1.59256,1.06089,2.0998,71.6,-0.2484,-0.0588,0.1896,1088.5426,0.125565,-437.963877,-437.956038,-437.955094,-437.99671,29.735,-1674.3916773351,-1683.693243242,-1692.583163245,-1565.232094222 -gdb_55212,NC(=O)C1NC=CC1=O,2.56458,1.70197,1.10218,1.4288,68.63,-0.2314,-0.0439,0.1875,1038.9873,0.114516,-454.020049,-454.012419,-454.011475,-454.052397,29.114,-1561.035941539,-1569.5794765741,-1577.876400572,-1457.949390528 -gdb_55213,NC(=O)N1CC=CC1=N,2.82134,1.6261,1.03815,3.5488,74.07,-0.2409,-0.0393,0.2016,1084.3974,0.12639,-434.141174,-434.133237,-434.132293,-434.173905,30.005,-1624.772030669,-1634.0114731851,-1642.901393188,-1515.188251472 -gdb_55214,C1C=CC(=O)N1C(=O)N,2.85858,1.62582,1.04305,2.3786,68.58,-0.2638,-0.0499,0.2139,1064.7444,0.114167,-454.043114,-454.035291,-454.034346,-454.075805,29.092,-1575.509436624,-1583.931862422,-1592.228158911,-1472.6381212 -gdb_55215,CC(=O)C1CC(=O)CN1,3.55814,1.02246,0.88768,2.4351,73.13,-0.226,-0.027,0.199,1316.7228,0.146595,-439.125202,-439.116193,-439.115249,-439.159908,32.38,-1775.2819468461,-1785.6264327111,-1795.702344724,-1653.9267263181 -gdb_55216,CC(=O)C1CC(=O)CO1,2.99986,1.21318,1.02027,2.7493,68.07,-0.2473,-0.0375,0.2098,1184.5854,0.133549,-459.001972,-458.993081,-458.992137,-459.036994,31.591,-1710.2249512711,-1719.7549304541,-1729.2378464621,-1595.80558772 -gdb_55217,CC(=O)C1CCC(=N)O1,2.92492,1.27745,1.02142,1.457,72.91,-0.2485,-0.0292,0.2193,1187.5872,0.147052,-439.131348,-439.122546,-439.121602,-439.166071,31.932,-1779.1386171601,-1789.6129973881,-1799.688909401,-1657.7940642851 -gdb_55218,CC(=O)C1CCC(=O)C1,3.69164,0.96744,0.85881,4.0311,76.33,-0.2397,-0.024,0.2157,1370.2416,0.157874,-423.086987,-423.077857,-423.076912,-423.122012,33.101,-1899.9058617551,-1911.063599284,-1921.731879793,-1772.373442631 -gdb_55219,CC(=O)C1CCC(=O)N1,3.49707,1.08854,0.8804,5.2211,73.06,-0.2431,-0.0291,0.214,1301.8088,0.147317,-439.157278,-439.148286,-439.147341,-439.191902,32.373,-1795.4099255301,-1805.765079048,-1815.840363552,-1674.0032492641 -gdb_55220,CC(=O)C1CCC(=O)O1,2.92361,1.27603,1.01522,1.8847,68.06,-0.2579,-0.0333,0.2246,1172.8035,0.134853,-459.033744,-459.025054,-459.02411,-459.068474,30.999,-1730.1621672191,-1739.8182757111,-1749.3011917191,-1615.55957104 -gdb_55221,CC(=O)C1CNC(=O)C1,3.89651,0.98168,0.86812,4.8799,72.79,-0.2417,-0.026,0.2157,1335.8772,0.147566,-439.155207,-439.146195,-439.145251,-439.190337,32.223,-1794.1103543911,-1804.452957729,-1814.528869742,-1673.0211976791 -gdb_55222,CC(=O)C1CNC(=O)N1,3.19764,1.22428,1.01776,5.8068,68.59,-0.2483,-0.0306,0.2178,1178.8348,0.13679,-455.21301,-455.204408,-455.203464,-455.246927,31.311,-1681.7780857741,-1691.4887875491,-1700.971703557,-1566.3051346121 -gdb_55223,CC(=O)C1CNC(=O)O1,3.06714,1.28784,1.03031,2.462,64.77,-0.2589,-0.0331,0.2258,1140.8041,0.124064,-475.093095,-475.08459,-475.083646,-475.127374,30.28,-1618.8012825341,-1627.6842999381,-1636.574219941,-1510.293053763 -gdb_55224,CC(=O)C1COC(=N)C1,3.84961,0.97231,0.89403,3.381,74.22,-0.2561,-0.0306,0.2255,1334.552,0.147422,-439.129159,-439.120269,-439.119325,-439.164634,31.82,-1777.7649999591,-1788.184159395,-1798.260071408,-1656.892333852 -gdb_55225,CC(=O)C1COC(=N)N1,3.20054,1.2333,1.02589,5.2241,70.09,-0.2345,-0.0344,0.2,1179.5034,0.136091,-455.182806,-455.174114,-455.17317,-455.217133,31.248,-1662.8248039381,-1672.479029903,-1681.961945911,-1547.6091314661 -gdb_55226,CC(=O)C1COC(=N)O1,3.04933,1.30908,1.0497,1.8552,66.04,-0.2553,-0.0377,0.2177,1133.9981,0.123418,-475.060225,-475.051725,-475.050781,-475.094667,30.099,-1598.1750617041,-1607.061216653,-1615.951136656,-1489.7691169 -gdb_55227,CC(=O)C1COC(=O)C1,3.86001,0.97235,0.89383,4.6102,69.1,-0.2609,-0.0352,0.2257,1311.2373,0.13529,-459.031301,-459.02258,-459.021636,-459.066481,30.852,-1728.6291627321,-1738.2658184451,-1747.7487344531,-1614.308945603 -gdb_55228,CC(=O)C1COC(=O)N1,3.2672,1.22135,1.01417,6.0587,64.95,-0.2616,-0.0401,0.2215,1165.5183,0.124182,-475.090375,-475.081864,-475.08092,-475.124627,30.098,-1617.0944580541,-1625.973710404,-1634.863630407,-1508.56928654 -gdb_55229,CC(=O)C1COC(=O)O1,3.1445,1.2753,1.02011,3.2579,61.29,-0.2704,-0.044,0.2264,1133.0895,0.11147,-494.967816,-494.959465,-494.958521,-495.002331,28.961,-1552.4585210181,-1560.549622064,-1568.8465460621,-1450.8359485041 -gdb_55230,CC(=O)C1OCC(=N)O1,3.52713,1.09642,1.03042,1.1775,66.9,-0.2594,-0.0408,0.2187,1191.3344,0.122778,-475.048729,-475.040004,-475.03906,-475.083576,30.517,-1590.9612182401,-1599.7061836641,-1608.5961036671,-1482.8094145811 -gdb_55231,CC(=O)C1OCC(=O)O1,3.55429,1.10324,1.02998,2.1613,62.05,-0.2647,-0.045,0.2197,1167.3567,0.110499,-494.949474,-494.940878,-494.939934,-494.984299,29.591,-1540.9487509401,-1548.886112281,-1557.183036279,-1439.520706216 -gdb_55232,CC(=O)N1CCC(=O)C1,3.56365,1.08679,0.85767,1.0396,73.65,-0.2442,-0.0351,0.2091,1307.0898,0.146835,-439.148725,-439.139714,-439.13877,-439.183342,32.123,-1790.0428410531,-1800.3860719,-1810.461983913,-1668.631772224 -gdb_55233,NC(=N)C1OCC(=N)O1,3.01931,1.33796,1.08822,1.6113,66.65,-0.2494,0.005,0.2543,1108.7975,0.125877,-471.220236,-471.212125,-471.211181,-471.253534,30.292,-1537.708294464,-1546.837922905,-1555.727842908,-1428.224289198 -gdb_55234,NC(=N)C1OCC(=O)O1,3.45887,1.24101,1.09128,2.3686,62.95,-0.2597,-0.0083,0.2514,1098.6252,0.113097,-491.117514,-491.109359,-491.108414,-491.151306,29.531,-1485.5202534611,-1493.733718762,-1502.030015251,-1383.083801774 -gdb_55235,NC(=O)C1CC(=O)CN1,2.91523,1.22384,1.06687,4.1185,67.93,-0.2346,-0.021,0.2136,1154.8568,0.136505,-455.196675,-455.18795,-455.187006,-455.230949,31.95,-1671.5277262591,-1681.1612444271,-1690.644160435,-1556.27879581 -gdb_55236,NC(=O)C1CC(=O)CO1,2.98837,1.24589,1.05177,3.4979,64.35,-0.2482,-0.032,0.2162,1136.4213,0.123998,-475.077426,-475.069036,-475.068092,-475.111282,30.814,-1608.9688440131,-1617.924024952,-1626.813944955,-1500.1951789351 -gdb_55237,NC(=O)C1CCC(=N)O1,3.1205,1.27357,1.04257,1.4008,69.27,-0.2489,0.0141,0.263,1147.1327,0.137346,-455.206378,-455.197974,-455.19703,-455.240197,31.266,-1677.616446086,-1687.451394643,-1696.934310651,-1562.0819990421 -gdb_55238,NC(=O)C1CCC(=O)C1,3.74417,0.95818,0.88798,4.9081,72.83,-0.2375,-0.0145,0.223,1326.3719,0.147682,-439.159501,-439.150495,-439.14955,-439.194408,32.734,-1796.804878037,-1807.151246429,-1817.226530933,-1675.5757868181 -gdb_55239,NC(=O)C1CCC(=O)N1,3.5125,1.11193,0.89061,6.3547,69.26,-0.2405,0.0139,0.2544,1258.2957,0.13704,-455.22879,-455.219921,-455.218977,-455.263272,32.071,-1691.6801777941,-1701.2233346661,-1710.706250674,-1576.561769217 -gdb_55240,NC(=O)C1CCC(=O)O1,3.09473,1.28474,1.04326,0.6347,64.34,-0.257,0.0004,0.2574,1126.0755,0.12518,-475.109154,-475.100907,-475.099963,-475.142894,30.28,-1628.8784495651,-1637.9233642911,-1646.813284294,-1520.0319934431 -gdb_55241,NC(=O)C1CNC(=O)C1,3.86984,0.97256,0.90259,4.8308,69.45,-0.238,0.0167,0.2547,1291.3177,0.137539,-455.22834,-455.219494,-455.21855,-455.263297,31.833,-1691.397798744,-1700.955388323,-1710.438304331,-1576.5774569421 -gdb_55242,NC(=O)C1CNC(=O)N1,3.25148,1.24625,1.03198,6.9981,64.95,-0.2476,0.0114,0.2589,1137.4435,0.126425,-471.284681,-471.276166,-471.275222,-471.318508,31.082,-1578.148111969,-1587.024226774,-1595.914146777,-1468.996058964 -gdb_55243,NC(=O)C1CNC(=O)O1,3.22026,1.29849,1.05285,1.2212,61.1,-0.2581,0.0134,0.2715,1099.1774,0.114419,-491.168666,-491.160593,-491.159648,-491.201999,29.566,-1517.618593829,-1525.883514868,-1534.179811357,-1414.894115511 -gdb_55244,NC(=O)C1COC(=N)C1,4.04861,0.96423,0.91404,4.8248,70.73,-0.2563,0.0097,0.266,1292.4338,0.137333,-455.202099,-455.193436,-455.192492,-455.236446,31.414,-1674.931335075,-1684.6037588011,-1694.086674809,-1559.728212783 -gdb_55245,NC(=O)C1COC(=N)N1,3.26772,1.25409,1.04108,6.441,66.38,-0.2328,0.0068,0.2396,1137.4753,0.125836,-471.254502,-471.245979,-471.245035,-471.288573,30.934,-1559.2105178581,-1568.081612591,-1576.971532594,-1450.211577049 -gdb_55246,NC(=O)C1COC(=N)O1,3.20558,1.32137,1.07488,0.7192,62.36,-0.2559,0.0086,0.2645,1091.2991,0.113845,-491.135879,-491.127847,-491.126902,-491.169337,29.318,-1497.0444562461,-1505.335105154,-1513.631401643,-1394.398416553 -gdb_55247,NC(=O)C1COC(=O)C1,4.08163,0.9632,0.91447,6.0333,65.52,-0.2628,0.0024,0.2652,1268.6375,0.125174,-475.104363,-475.095868,-475.094923,-475.138679,30.441,-1625.872053946,-1634.76134644,-1643.650638934,-1517.387043008 -gdb_55248,NC(=O)C1COC(=O)N1,3.33394,1.24282,1.03043,7.2938,61.27,-0.2638,0.0018,0.2656,1122.5969,0.113901,-491.162263,-491.153904,-491.15296,-491.196311,29.798,-1513.6006537021,-1521.686107167,-1529.983031165,-1411.324844319 -gdb_55249,NC(=O)C1COC(=O)O1,3.28789,1.29634,1.05267,2.4671,57.6,-0.2694,0.0019,0.2713,1084.3491,0.101897,-511.043128,-511.035259,-511.034315,-511.076536,28.202,-1451.1133074821,-1458.617687613,-1466.3216156061,-1355.173456472 -gdb_55250,NC(=O)C1OCC(=N)O1,3.32976,1.28647,1.07571,2.7654,62.49,-0.2519,0.0033,0.2552,1095.3798,0.112967,-491.119369,-491.111113,-491.110169,-491.153657,29.777,-1486.6842826561,-1494.834369548,-1503.131293546,-1384.559075433 -gdb_55251,NC(=O)C1OCC(=O)O1,3.30795,1.298,1.07266,1.3424,57.82,-0.2577,-0.0139,0.2438,1075.7248,0.100754,-511.020935,-511.012837,-511.011893,-511.05517,28.78,-1437.1870002451,-1444.547680815,-1452.251608808,-1341.766099178 -gdb_55252,C1CN(CC1=O)C(=O)N,3.64538,1.10173,0.87726,1.65,69.91,-0.2423,-0.0321,0.2101,1262.2098,0.136802,-455.211405,-455.202826,-455.201881,-455.245464,31.392,-1680.770933829,-1690.496068311,-1699.97835681,-1565.387088945 -gdb_55253,[O-]C(=O)C1CCC(=[NH2+])N1,3.38637,1.14653,0.90215,6.6255,70.69,-0.2373,0.0116,0.2489,1247.6914,0.13779,-455.213032,-455.204687,-455.203742,-455.246626,31.156,-1681.7918909721,-1691.6638625601,-1701.146151059,-1566.1162544031 -gdb_55254,[O-]C(=O)C1CNC(=[NH2+])C1,2.80311,1.72045,1.41176,2.7158,66.96,-0.245,0.0194,0.2644,950.2952,0.139172,-455.188692,-455.181452,-455.180508,-455.219969,29.365,-1666.5183219121,-1677.0836909451,-1686.566606953,-1549.3887469901 -gdb_55255,[O-]C(=O)C1CNC(=[NH2+])N1,3.28595,1.2357,0.99564,6.0632,66.47,-0.2277,0.0257,0.2534,1157.2843,0.127035,-471.264221,-471.256188,-471.255244,-471.297312,30.154,-1565.3092778291,-1574.4878519721,-1583.377771975,-1455.6953782 -gdb_55256,[O-]C(=O)C1CNC(=[NH2+])O1,2.93015,1.77571,1.44721,2.7472,59.56,-0.2542,0.0054,0.2595,903.9034,0.114741,-491.115193,-491.108086,-491.107142,-491.146528,28.047,-1484.063805072,-1492.9348998051,-1501.2318238031,-1380.0855637721 -gdb_55257,[O-]C(=O)C1COC(=[NH2+])N1,3.42861,1.21421,0.98052,4.9621,62.53,-0.239,0.0175,0.2566,1151.0972,0.114246,-491.145162,-491.137116,-491.136171,-491.178652,29.339,-1502.8696222931,-1511.151486075,-1519.447782564,-1400.243662888 -gdb_55258,CC(=O)C1CCC(C)=C1,2.87695,1.11325,0.96525,2.3808,85.99,-0.2209,-0.0102,0.2108,1342.2458,0.181275,-387.13742,-387.127704,-387.12676,-387.172789,35.309,-2067.8862560011,-2080.454006253,-2092.308906281,-1927.454761873 -gdb_55259,CC(=O)C1COC(C)=N1,3.17314,1.15669,0.95217,1.8468,74.05,-0.2369,-0.0176,0.2193,1270.2624,0.14623,-439.134136,-439.124833,-439.123888,-439.169595,32.576,-1780.8881122521,-1791.0481104711,-1801.123394975,-1660.005406001 -gdb_55260,CC(=O)C1COC(N)=N1,3.23804,1.16925,0.96362,1.9769,70.33,-0.2212,-0.0118,0.2094,1228.2665,0.135822,-455.190445,-455.181437,-455.180492,-455.225624,32.196,-1667.6183451891,-1677.0742783101,-1686.5565668091,-1552.937310385 -gdb_55261,CC(=O)C1OCC(C)=C1,3.14962,1.09966,0.98307,3.2569,79.31,-0.2207,-0.0158,0.2049,1301.4302,0.156884,-423.053186,-423.043669,-423.042724,-423.088235,33.873,-1878.695430046,-1889.610321592,-1900.278602101,-1751.178071138 -gdb_55262,CC1=CN(CC1)C(=O)C,3.49535,1.06282,0.83175,3.529,87.64,-0.1981,0.0069,0.205,1403.5404,0.170458,-403.207038,-403.197447,-403.196503,-403.242043,34.465,-1962.968006219,-1974.725014843,-1985.986918866,-1828.6854727821 -gdb_55263,CC1=CC(CC1)C(N)=O,3.25327,1.01304,0.89444,3.3233,82.71,-0.2255,0.0189,0.2444,1380.31,0.170833,-403.209266,-403.199548,-403.198604,-403.244779,35.063,-1964.3660962711,-1976.0434112521,-1987.305315275,-1830.4023374061 -gdb_55264,CC1=CC([NH2+]C1)C([O-])=O,3.28282,1.08803,0.93293,5.591,74.72,-0.2321,0.0029,0.235,1287.3139,0.148542,-439.133613,-439.125076,-439.124132,-439.167346,31.491,-1780.5599250451,-1791.2005951581,-1801.276507171,-1658.59413826 -gdb_55265,CC1=CC(OC1)C(N)=O,3.28541,1.10718,0.94101,3.4177,75.05,-0.2235,0.0115,0.2351,1282.6347,0.14716,-439.13193,-439.122824,-439.12188,-439.166304,33.187,-1779.5038273981,-1789.78744489,-1799.863356903,-1657.9402738821 -gdb_55266,CC1=CN(CC1)C(=O)N,3.64954,1.05959,0.83773,3.4627,83.2,-0.1953,0.0162,0.2114,1371.44,0.160286,-419.267891,-419.258693,-419.257748,-419.302179,33.804,-1852.5496400521,-1863.6640794601,-1874.332359969,-1724.1945566291 -gdb_55267,CC1=[NH+]C(CN1)C([O-])=O,2.96929,1.33195,1.06214,10.2569,72.63,-0.1962,-0.0456,0.1506,1140.2756,0.135537,-455.182818,-455.174012,-455.173068,-455.217342,31.229,-1662.832334046,-1672.4150239851,-1681.897939993,-1547.740280847 -gdb_55268,CC1=NC(CO1)C(N)=O,3.33609,1.17942,0.95258,2.7301,70.21,-0.2364,0.0161,0.2525,1227.9795,0.136563,-455.209122,-455.20029,-455.199346,-455.243469,31.783,-1679.338330782,-1688.904705487,-1698.387621495,-1564.13520849 -gdb_55269,NC(=O)C1COC(N)=N1,3.41459,1.19181,0.96233,3.6312,66.4,-0.222,0.0344,0.2564,1186.315,0.126141,-471.265621,-471.257086,-471.256142,-471.299545,31.447,-1566.1877904291,-1575.051355054,-1583.941275057,-1457.0966057971 -gdb_55270,NC1=[NH+]C(CC1)C([O-])=O,3.38657,1.1465,0.90212,6.6279,70.69,-0.2372,0.0116,0.2489,1247.7107,0.137788,-455.213034,-455.204687,-455.203743,-455.246628,31.159,-1681.79314599,-1691.66386256,-1701.146778568,-1566.117509421 -gdb_55271,NC1=[NH+]C(CN1)C([O-])=O,3.50599,1.16689,0.92789,6.4243,66.56,-0.2245,0.0265,0.2509,1203.931,0.126475,-471.262788,-471.254459,-471.253514,-471.296377,30.735,-1564.410057432,-1573.402888911,-1582.292181405,-1455.108657285 -gdb_55272,CC(=O)C1CCC1(C)C,2.25965,1.32174,1.13264,2.5916,85.97,-0.2375,-0.0111,0.2264,1252.774,0.203243,-388.315097,-388.30476,-388.303816,-388.350377,38.538,-2179.03755268,-2192.992725331,-2206.033617369,-2025.179248479 -gdb_55273,CC(=O)C1CCC1(C)O,2.28243,1.36452,1.14816,2.3871,79.04,-0.2362,-0.01,0.2262,1196.6156,0.179454,-424.245072,-424.234957,-424.234013,-424.280093,37.485,-1998.7630021061,-2011.079748758,-2022.934648786,-1857.8571111741 -gdb_55274,CC(=O)C1COC1(C)C,2.41147,1.29537,1.14362,3.1923,78.68,-0.2461,-0.0222,0.2239,1213.8928,0.179289,-424.240428,-424.230286,-424.229342,-424.275866,36.944,-1995.8488503101,-2008.148654219,-2020.003554247,-1855.204630631 -gdb_55275,CC(=O)C1NCC1(C)O,2.42489,1.36554,1.10407,1.7933,75.43,-0.2285,-0.0141,0.2144,1187.7125,0.168247,-440.283854,-440.273902,-440.272958,-440.318932,36.589,-1874.4948848001,-1886.024735166,-1897.286639189,-1740.0021358481 -gdb_55276,CC(=O)C1OCC1(C)C,2.35905,1.34508,1.16112,3.6068,78.58,-0.2344,-0.0194,0.2151,1202.6266,0.179073,-424.231923,-424.221654,-424.22071,-424.267725,36.922,-1990.5118862651,-2002.7319965311,-2014.586896559,-1850.096079862 -gdb_55277,CC(=O)C1OCC1(C)O,2.46294,1.37348,1.11059,1.3045,71.67,-0.2397,-0.0205,0.2191,1166.8581,0.155397,-460.163784,-460.15387,-460.152926,-460.19899,35.802,-1811.4208176651,-1822.085960629,-1832.754868647,-1683.745953998 -gdb_55278,CC(=O)N1CCC1(C)C,2.36349,1.40484,1.11026,3.5976,83.56,-0.2306,0.0362,0.2668,1227.2397,0.191955,-404.385648,-404.375186,-404.374242,-404.421538,37.711,-2074.704768795,-2087.692322568,-2100.140218601,-1927.606619051 -gdb_55279,CC1(C)CCC1C(N)=O,2.31605,1.32776,1.15159,3.3279,82.28,-0.2409,0.0269,0.2678,1216.3252,0.192937,-404.387286,-404.377052,-404.376107,-404.422429,38.225,-2075.7326285371,-2088.8632543621,-2101.310522886,-1928.1657295701 -gdb_55280,CC1(CCN1C(=O)N)C,2.40606,1.4292,1.12767,3.5462,79.75,-0.2296,0.0588,0.2884,1186.3771,0.181925,-420.447839,-420.437946,-420.437002,-420.482364,37.023,-1965.12600967,-1977.5814358111,-1989.4363358391,-1823.5486841081 -gdb_55281,CC1(C)C[NH2+]C1C([O-])=O,2.39646,1.39053,1.16069,4.9841,74.47,-0.2467,0.0155,0.2622,1157.4358,0.170693,-440.312157,-440.302945,-440.302001,-440.346139,34.572,-1892.2552720271,-1904.2494790531,-1915.511383076,-1757.074773211 -gdb_55282,CC1(C)COC1C(N)=O,2.42124,1.40263,1.14878,2.6289,74.67,-0.2351,0.0276,0.2626,1162.7147,0.169533,-440.311938,-440.302149,-440.301205,-440.346823,36.158,-1892.1178475561,-1903.749981889,-1915.011885912,-1757.503989367 -gdb_55283,CC1(C)[NH2+]CC1C([O-])=O,2.57107,1.31651,1.22377,5.4266,74.82,-0.2554,0.0171,0.2725,1142.0865,0.171009,-440.308183,-440.299219,-440.298275,-440.341425,34.487,-1889.7615512611,-1901.9113805191,-1913.173284542,-1754.1166957851 -gdb_55284,CC1(C)OCC1C(N)=O,2.4785,1.29749,1.16402,4.3488,75.12,-0.2423,0.0169,0.2593,1177.4551,0.168999,-440.312878,-440.302823,-440.301879,-440.348144,36.634,-1892.7077060161,-1904.172922955,-1915.434826978,-1758.332928756 -gdb_55285,CC1([NH3+])CCC1C([O-])=O,2.32071,1.45301,1.14758,5.4722,74.9,-0.2497,0.0205,0.2702,1146.8602,0.171115,-440.314476,-440.305351,-440.304407,-440.348051,35.118,-1893.7104653981,-1905.7592657071,-1917.0211697301,-1758.2745704191 -gdb_55286,CC1(N)C[NH2+]C1C([O-])=O,2.4261,1.40414,1.16581,4.4229,71,-0.2465,0.0146,0.2611,1129.3516,0.159827,-456.357482,-456.348365,-456.347421,-456.3915,34.092,-1772.0929461081,-1783.2575862361,-1793.926494254,-1643.312411583 -gdb_55287,CC1([NH3+])COC1C([O-])=O,2.37603,1.46458,1.17133,6.0952,68.05,-0.2543,0.0096,0.2639,1104.985,0.146638,-476.227302,-476.218235,-476.217291,-476.261129,33.803,-1702.6747629831,-1712.9822258171,-1723.0581378301,-1580.511938372 -gdb_55288,CC1(O)CCC1C(N)=O,2.33744,1.4001,1.14857,3.3576,75.1,-0.239,0.0309,0.27,1159.1581,0.169662,-440.317514,-440.307784,-440.306839,-440.352018,36.797,-1895.6168377401,-1907.2859951041,-1918.547271618,-1760.763898622 -gdb_55289,CC1(O)C[NH2+]C1C([O-])=O,2.46705,1.39129,1.15731,3.7571,67.68,-0.2505,0.0121,0.2626,1114.1423,0.147059,-476.24071,-476.2318,-476.230856,-476.274409,33.391,-1711.0884036551,-1721.4943854021,-1731.570297415,-1588.845257892 -gdb_55290,CC1(O)COC1C(N)=O,2.48204,1.40642,1.14492,2.2575,67.84,-0.2404,0.0246,0.265,1119.6476,0.145862,-476.239796,-476.230328,-476.229384,-476.274088,35.031,-1710.5148604291,-1720.570692154,-1730.646604167,-1588.6438275031 -gdb_55291,CC(=O)C1CCC11CC1,2.53735,1.3985,1.00994,2.641,83.27,-0.2365,-0.0102,0.2263,1242.4423,0.180997,-387.08757,-387.07822,-387.077275,-387.122539,34.847,-2036.6049323511,-2049.402350897,-2061.256623416,-1895.922434623 -gdb_55292,CC(=O)C1CCC11CN1,2.51672,1.43595,1.02248,3.0651,79.48,-0.2336,-0.0182,0.2154,1208.6196,0.169976,-403.130911,-403.121781,-403.120837,-403.165626,33.853,-1915.1976285761,-1927.243918849,-1938.505822872,-1780.733117529 -gdb_55293,CC(=O)C1CCC11CO1,2.36157,1.47223,1.10415,1.0288,76.04,-0.2433,-0.0158,0.2276,1157.9945,0.15726,-423.016111,-423.007118,-423.006174,-423.05038,33.096,-1855.4305338711,-1866.674240133,-1877.343148151,-1727.4237179431 -gdb_55294,CC(=O)C1COC11CC1,2.70363,1.37152,1.01801,2.548,75.89,-0.2298,-0.0204,0.2094,1203.5344,0.156745,-423.006948,-422.997776,-422.996832,-423.04198,33.385,-1849.6806689041,-1860.8120510551,-1871.480959073,-1722.152642343 -gdb_55295,CC(=O)C1NCC11CN1,2.4159,1.50099,1.10034,2.2481,76.07,-0.2288,-0.0164,0.2123,1148.9556,0.158622,-419.171084,-419.162017,-419.161072,-419.20579,33.121,-1791.802376289,-1802.999019376,-1813.667299885,-1663.709591628 -gdb_55296,CC(=O)C1NCC11CO1,2.56654,1.45295,1.04403,3.0118,72.33,-0.2324,-0.0162,0.2163,1161.0199,0.145673,-439.052266,-439.043304,-439.04236,-439.087051,32.476,-1729.513950422,-1739.88792921,-1749.963841223,-1608.208303105 -gdb_55297,CC(=O)C1OCC11CC1,2.3937,1.46505,1.12066,3.6344,75.76,-0.2334,-0.0178,0.2156,1157.597,0.156946,-423.003682,-422.994508,-422.993564,-423.038467,33.197,-1847.6312245101,-1858.761351643,-1869.430259661,-1719.948203226 -gdb_55298,CC(=O)C1OCC11CN1,2.48552,1.49593,1.09699,1.199,72.2,-0.2386,-0.0238,0.2148,1132.7489,0.145848,-439.051193,-439.042218,-439.041274,-439.085872,32.262,-1728.8406332651,-1739.206454436,-1749.282366449,-1607.468469994 -gdb_55299,CC(=O)C1OCC11CO1,2.60709,1.46103,1.06139,2.2955,68.54,-0.2441,-0.0242,0.2199,1134.306,0.132899,-458.932302,-458.923422,-458.922477,-458.967023,31.604,-1666.5063992411,-1676.0432810231,-1685.5255695221,-1551.898155481 -gdb_55300,CC(=O)N1CCC12CC2,2.55798,1.50764,1.04712,3.7472,81.28,-0.2187,0.0316,0.2504,1190.159,0.169871,-403.155815,-403.146463,-403.145519,-403.190692,33.981,-1930.825112712,-1942.732095987,-1953.99400001,-1796.4622581231 -gdb_55301,NC(=O)C1CCC11CC1,2.48149,1.48042,1.04651,3.4955,79.47,-0.2383,0.033,0.2713,1183.7322,0.170887,-403.160152,-403.15101,-403.150066,-403.194453,34.473,-1933.546619245,-1945.58537941,-1956.847283433,-1798.822319472 -gdb_55302,NC(=O)C1CCC11CN1,2.47813,1.50542,1.06362,4.23,75.9,-0.2323,0.0264,0.2587,1151.6905,0.159991,-419.204173,-419.195264,-419.19432,-419.238157,33.417,-1812.5660215901,-1823.861811099,-1834.530719117,-1684.020175431 -gdb_55303,NC(=O)C1CCC11CO1,2.613,1.43737,1.02381,4.4126,72.16,-0.2471,0.0256,0.2727,1161.845,0.146857,-439.085975,-439.077072,-439.076128,-439.120466,32.845,-1750.6666513031,-1761.077653122,-1771.153565135,-1629.1765163401 -gdb_55304,NC(=O)C1COC11CC1,2.63574,1.45253,1.05334,3.3795,72.14,-0.2288,0.0224,0.2512,1145.3873,0.146599,-439.07917,-439.070135,-439.069191,-439.113861,33.03,-1746.396452558,-1756.724623189,-1766.800535202,-1625.031819395 -gdb_55305,NC(=O)C1NCC11CN1,2.42734,1.47578,1.12907,3.856,72.81,-0.2288,0.0145,0.2432,1120.5963,0.148405,-435.235534,-435.226784,-435.22584,-435.269776,32.61,-1683.641159995,-1694.147543182,-1704.223455195,-1561.634585125 -gdb_55306,NC(=O)C1NCC11CO1,2.50454,1.50337,1.0753,2.6369,68.8,-0.2336,0.0275,0.2611,1114.2554,0.135444,-455.120807,-455.111991,-455.111046,-455.155015,32.126,-1623.919873447,-1633.496288296,-1642.978576795,-1508.629527404 -gdb_55307,NC(=O)C1OCC11CC1,2.50257,1.52909,1.11122,2.636,71.93,-0.2341,0.0295,0.2636,1115.6956,0.147406,-439.08511,-439.076421,-439.075477,-439.118892,32.437,-1750.123856018,-1760.669144763,-1770.745056776,-1628.188817174 -gdb_55308,NC(=O)C1OCC11CN1,2.52731,1.53525,1.11082,2.2838,68.5,-0.2392,0.0226,0.2617,1093.3088,0.136303,-455.127173,-455.118686,-455.117741,-455.160715,31.478,-1627.9145957411,-1637.697461051,-1647.17974955,-1512.206328704 -gdb_55309,NC(=O)C1OCC11CO1,2.59587,1.51275,1.09646,3.488,64.81,-0.2446,0.0223,0.2669,1084.7111,0.123356,-475.008054,-474.999651,-474.998706,-475.041598,30.826,-1565.4372896651,-1574.384312987,-1583.273605481,-1456.467841779 -gdb_55310,C1CC12CCN2C(=O)N,2.59546,1.53834,1.06473,3.7122,77.28,-0.2176,0.0546,0.2723,1148.686,0.159876,-419.217763,-419.208982,-419.208038,-419.251377,33.261,-1821.0938689,-1832.469979561,-1843.138887579,-1692.315844411 -gdb_55311,[O-]C(=O)C1CCC11C[NH2+]1,2.43442,1.56324,1.10031,4.9318,71.89,-0.261,0.0173,0.2783,1110.1682,0.148428,-439.083054,-439.07486,-439.073916,-439.116154,31.136,-1748.8336975141,-1759.689603214,-1769.765515227,-1626.470697532 -gdb_55312,[O-]C(=O)C1C[NH2+]C11CC1,2.68936,1.37541,1.20441,5.4335,71.97,-0.2463,0.0172,0.2635,1097.8249,0.148615,-439.079881,-439.07185,-439.070906,-439.112627,30.917,-1746.8426114571,-1757.800801124,-1767.876713137,-1624.257473289 -gdb_55313,[O-]C(=O)C1[NH2+]CC11CC1,2.4592,1.53001,1.12521,5.0233,71.72,-0.2447,0.0178,0.2625,1108.4091,0.148637,-439.085367,-439.077226,-439.076282,-439.118603,30.772,-1750.2851258311,-1761.174289508,-1771.250201521,-1628.007467073 -gdb_55314,[O-]C(=O)C1[NH2+]CC11CN1,2.48628,1.53629,1.12581,3.8269,68.36,-0.249,0.0107,0.2597,1085.4413,0.137432,-455.127624,-455.119649,-455.118705,-455.160706,29.87,-1628.1976023001,-1638.301752218,-1647.784668226,-1512.200681123 -gdb_55315,[O-]C(=O)C1[NH2+]CC11CO1,2.54851,1.51044,1.10695,4.5882,64.66,-0.2557,0.0106,0.2663,1079.2655,0.124526,-475.008666,-475.000777,-474.999833,-475.041808,29.194,-1565.8213251731,-1575.0908881211,-1583.980808124,-1456.599618669 -gdb_55316,CC(=O)C1CCC1C#C,1.87626,1.73521,1.11483,2.4393,81.5,-0.242,-0.0135,0.2284,1162.3869,0.156866,-385.868724,-385.859207,-385.858263,-385.903484,34.834,-1899.619717651,-1910.5352367061,-1921.204144724,-1772.177032314 -gdb_55317,CC(=O)C1CCC1C#N,1.89354,1.74865,1.11966,4.2995,76.16,-0.2564,-0.0284,0.2281,1136.4346,0.146651,-401.975798,-401.966628,-401.965684,-402.010502,32.711,-1818.2054449731,-1828.4495293981,-1838.525441411,-1697.104993099 -gdb_55318,CC(=O)C1CNC1C#N,1.97811,1.61578,1.15455,5.3889,72.59,-0.2528,-0.0285,0.2243,1112.3969,0.135235,-418.007692,-417.998605,-417.997661,-418.042449,32.03,-1689.6150456751,-1699.022033094,-1708.504949102,-1574.925225745 -gdb_55319,CC(=O)C1COC1C#C,2.01004,1.63818,1.11838,3.1194,74,-0.2527,-0.0234,0.2293,1129.9506,0.13285,-421.784208,-421.774852,-421.773907,-421.819413,33.055,-1710.251934158,-1719.490749165,-1728.973037664,-1596.203428426 -gdb_55320,CC(=O)C1COC1C#N,2.04156,1.6383,1.11252,4.7795,68.82,-0.2676,-0.0388,0.2288,1109.4894,0.122367,-437.888073,-437.879,-437.878056,-437.923359,31.117,-1626.8239850991,-1635.3512049,-1644.241124903,-1519.2036815631 -gdb_55321,CC(=O)C1NCC1C#N,2.09741,1.55708,1.0836,5.4009,73.07,-0.2426,-0.0233,0.2193,1145.1881,0.134978,-418.00944,-418.000358,-417.999414,-418.044069,32.056,-1690.711931407,-1700.122056371,-1709.604972379,-1575.941790325 -gdb_55322,CC(=O)C1OCC1C#C,1.91311,1.7469,1.1367,3.3861,73.87,-0.239,-0.0205,0.2185,1118.7671,0.132748,-421.78391,-421.774557,-421.773613,-421.818789,33.183,-1710.064936476,-1719.3056340101,-1728.788550018,-1595.81186281 -gdb_55323,CC(=O)C1OCC1C#N,1.93311,1.75701,1.14394,3.8257,68.85,-0.2544,-0.0362,0.2182,1093.0587,0.122334,-437.888936,-437.879862,-437.878918,-437.924005,31.163,-1627.3655253661,-1635.892117658,-1644.782037661,-1519.609052377 -gdb_55324,CC(=O)N1CCC1C#C,2.47284,1.33478,0.95892,3.8516,79.99,-0.2389,0.0257,0.2646,1250.8059,0.145474,-401.930967,-401.921326,-401.920382,-401.966387,33.937,-1790.073588994,-1800.02211668,-1810.098028693,-1669.422433564 -gdb_55325,CC(=O)N1CCC1C#N,2.48936,1.34385,0.96726,6.284,74.69,-0.2571,0.009,0.2661,1220.7943,0.135175,-418.037002,-418.027708,-418.026764,-418.072286,31.891,-1708.007334465,-1717.2844275211,-1726.767343529,-1593.648211778 -gdb_55326,NC(=O)C1CCC1C#C,2.01751,1.69174,1.0816,2.9322,77.9,-0.245,0.0166,0.2617,1141.6101,0.147094,-401.940043,-401.930993,-401.930049,-401.974593,33.978,-1795.768860678,-1806.088246183,-1816.164158196,-1674.571772418 -gdb_55327,NC(=O)C1CCC1C#N,1.99457,1.74058,1.11083,3.4222,72.51,-0.2592,0.0015,0.2606,1105.7396,0.136814,-418.047694,-418.038951,-418.038007,-418.082213,31.96,-1714.716660693,-1724.339511208,-1733.822427216,-1599.877493621 -gdb_55328,NC(=O)C1CNC1C#N,2.09301,1.61534,1.15615,5.24,69.31,-0.2522,-0.0016,0.2506,1081.147,0.125872,-434.082962,-434.074545,-434.073601,-434.116399,30.937,-1588.243476761,-1597.181714957,-1606.07163496,-1479.102718918 -gdb_55329,NC(=O)C1COC1C#C,2.09717,1.6297,1.16054,1.9076,70.54,-0.2449,0.0033,0.2482,1081.8311,0.123355,-437.854747,-437.84603,-437.845086,-437.88853,32.161,-1605.911620165,-1614.66223317,-1623.552153173,-1497.348170602 -gdb_55330,NC(=O)C1COC1C#N,2.18202,1.57554,1.10433,5.8158,65.13,-0.2651,-0.0092,0.2559,1088.7643,0.112074,-453.95627,-453.94737,-453.946426,-453.991299,30.86,-1521.0140450281,-1528.760643633,-1537.057567631,-1419.609845646 -gdb_55331,NC(=O)C1NCC1C#N,2.34197,1.52475,1.01089,3.1024,69.81,-0.243,0.004,0.247,1135.9692,0.125526,-434.081438,-434.072832,-434.071888,-434.115976,31.104,-1587.287153045,-1596.10679204,-1604.996712043,-1478.837282611 -gdb_55332,NC(=O)C1OCC1C#C,1.96181,1.74258,1.16173,4.1527,70.23,-0.241,0.0117,0.2527,1083.9747,0.122614,-437.854263,-437.845132,-437.844188,-437.889291,32.782,-1605.607905809,-1614.098730088,-1622.988650091,-1497.825704951 -gdb_55333,NC(=O)C1OCC1C#N,2.01746,1.71402,1.17063,4.5804,65.5,-0.255,-0.0054,0.2496,1060.5789,0.112257,-453.960064,-453.951185,-453.950241,-453.995397,30.78,-1523.394814174,-1531.154590468,-1539.451514466,-1422.181377528 -gdb_55334,NC(=O)N1CCC1C#C,2.32492,1.50132,1.03226,3.9854,75.5,-0.24,0.0331,0.2731,1163.458,0.135472,-417.992033,-417.98289,-417.981946,-418.026436,33.263,-1679.788882244,-1689.160729159,-1698.643645167,-1564.876924128 -gdb_55335,NC(=O)N1CCC1C#N,2.34913,1.52806,1.04616,6.7418,70.36,-0.2574,0.0143,0.2717,1129.7795,0.125146,-434.098423,-434.089636,-434.088692,-434.132552,31.277,-1597.94539341,-1606.651453276,-1615.541373279,-1489.238871795 -gdb_55336,[O-]C(=O)C1C[NH2+]C1C#C,2.12746,1.63799,1.17145,5.3105,70.87,-0.258,0.0074,0.2654,1074.119,0.124437,-437.856866,-437.848661,-437.847717,-437.889913,30.72,-1607.2413117361,-1616.313209349,-1625.203129352,-1498.216015549 -gdb_55337,[O-]C(=O)C1[NH2+]CC1C#C,2.09539,1.62351,1.17682,5.1244,70.12,-0.2507,0.0087,0.2594,1079.9427,0.124211,-437.860992,-437.852566,-437.851622,-437.894725,30.909,-1609.8304138701,-1618.763631994,-1627.653551997,-1501.235588857 -gdb_55338,[O-]C(=O)C1[NH2+]CC1C#N,2.13884,1.59889,1.1775,7.2868,65.23,-0.2663,-0.0083,0.258,1061.3496,0.11389,-453.965222,-453.957135,-453.95619,-453.99884,28.888,-1526.631505596,-1534.888269018,-1543.184565507,-1424.341891015 -gdb_55339,CC(=O)C1CCC1C=O,2.10838,1.53466,1.07617,4.2489,76.66,-0.2362,-0.0272,0.209,1184.4041,0.156772,-423.045001,-423.035523,-423.034579,-423.080274,33.619,-1873.5592688811,-1884.498633278,-1895.167541296,-1746.182471989 -gdb_55340,CC(=O)C1CCN1C=O,2.79133,1.23613,0.95252,5.9986,74.7,-0.2389,-0.0303,0.2087,1250.5276,0.145957,-439.113282,-439.103831,-439.102886,-439.14892,32.513,-1767.8020395661,-1777.869166453,-1787.944450957,-1647.0316574261 -gdb_55341,CC(=O)C1COC1C=O,2.18397,1.53193,1.05392,4.7944,69.73,-0.2406,-0.039,0.2016,1157.9207,0.132863,-458.962503,-458.953267,-458.952322,-458.997866,31.897,-1685.4577985501,-1694.771287128,-1704.253575627,-1571.252415568 -gdb_55342,CC(=O)C1OCC1C=O,2.05373,1.74055,1.18088,3.6251,68.99,-0.2393,-0.0416,0.1976,1084.2969,0.132603,-458.96025,-458.950887,-458.949943,-458.995556,32.005,-1684.0440207731,-1693.2778157081,-1702.7607317161,-1569.802869778 -gdb_55343,CC(=O)N1CCC1C=O,2.81017,1.19915,0.92561,3.8219,74.19,-0.2387,-0.0305,0.2081,1271.2264,0.145483,-439.111884,-439.102273,-439.101329,-439.1477,32.772,-1766.924781984,-1776.8915074311,-1786.967419444,-1646.266096446 -gdb_55344,NC(=O)C1CCC1C=O,1.98289,1.74281,1.05695,3.0124,72.58,-0.2443,-0.0409,0.2034,1140.4438,0.147403,-439.118223,-439.109437,-439.108492,-439.152534,32.319,-1770.902561535,-1781.386981907,-1791.462266411,-1649.2994749521 -gdb_55345,NC(=O)C1CCN1C=O,2.75079,1.26963,0.989,6.965,70.99,-0.2385,0.0079,0.2464,1196.547,0.135676,-455.184344,-455.174984,-455.17404,-455.220193,32.204,-1663.7899127801,-1673.0249627331,-1682.507878741,-1549.529309006 -gdb_55346,NC(=O)C1COC1C=O,2.50559,1.4659,1.06427,5.9221,65.73,-0.2351,-0.0134,0.2217,1111.8138,0.122561,-475.031674,-475.02252,-475.021575,-475.06785,31.478,-1580.2590522451,-1588.734816308,-1597.624108802,-1472.941208047 -gdb_55347,NC(=O)C1OCC1C=O,1.96341,1.81397,1.07823,3.9533,65.33,-0.2442,-0.0552,0.1891,1094.9158,0.123024,-475.030381,-475.021604,-475.02066,-475.065254,30.93,-1579.447683108,-1588.160018064,-1597.0499380671,-1471.312194683 -gdb_55348,NC(=O)N1CCC1C=O,2.90357,1.19959,0.92453,4.7533,70.1,-0.2366,-0.0256,0.211,1239.7773,0.134883,-455.174575,-455.165167,-455.164223,-455.209778,32.628,-1657.659777359,-1666.86470688,-1676.347622888,-1542.993802771 -gdb_55349,[O-]C(=O)C1CCN1C=[NH2+],2.42374,1.88232,1.2238,2.8924,67.27,-0.2376,0.0107,0.2482,1008.9904,0.13838,-455.160989,-455.153404,-455.15246,-455.193092,29.249,-1649.134440085,-1659.4833185131,-1668.966234521,-1532.5231875971 -gdb_55350,[O-]C(=O)C1C[NH2+]C1C=O,2.3968,1.90925,1.24611,5.5079,63.74,-0.2635,0.0046,0.2682,980.7586,0.126992,-475.045705,-475.038621,-475.037677,-475.077643,27.329,-1589.0636310241,-1598.8383387171,-1607.72825872,-1479.086403684 -gdb_55351,[O-]C(=O)C1[NH2+]CC1C=O,2.32805,1.43473,1.16631,5.0987,64.72,-0.2586,-0.0404,0.2182,1086.949,0.124272,-475.03972,-475.031369,-475.030425,-475.073896,29.591,-1585.3079896591,-1594.2876434491,-1603.177563452,-1476.735127461 -gdb_55352,CC(=O)C1CCC2CC12,3.0472,1.2239,1.11764,2.6115,81.95,-0.2352,-0.0066,0.2286,1206.5058,0.183194,-387.118163,-387.109442,-387.108498,-387.152042,33.227,-2055.802315188,-2068.994436895,-2080.849336923,-1914.43583265 -gdb_55353,CC(=O)C1CCC2CN12,3.08015,1.29851,1.14914,1.7953,78.39,-0.2382,-0.0147,0.2235,1156.1923,0.171436,-403.154985,-403.14641,-403.145466,-403.188836,32.356,-1930.3042802421,-1942.69883801,-1953.960742033,-1795.297601419 -gdb_55354,CC(=O)C1CCC2NC12,3.08412,1.20223,1.13751,3.1331,78.99,-0.2289,-0.0039,0.225,1176.7696,0.172098,-403.159327,-403.150868,-403.149924,-403.192752,32.363,-1933.0289243201,-1945.496273132,-1956.758177155,-1797.754926663 -gdb_55355,CC(=O)C1CCC2OC12,3.14863,1.21293,1.14254,2.8036,75.02,-0.2383,-0.0115,0.2268,1154.4608,0.159239,-423.043398,-423.034991,-423.034047,-423.076907,31.618,-1872.5533719541,-1884.16479849,-1894.833706508,-1744.0696491861 -gdb_55356,CC(=O)C1CCN2CC12,3.13566,1.23308,1.13029,1.9746,78.53,-0.2308,-0.014,0.2168,1176.8229,0.17154,-403.154014,-403.145435,-403.144491,-403.187824,32.279,-1929.6949690031,-1942.0870167351,-1953.348920758,-1794.662562311 -gdb_55357,CC(=O)C1COC2CC12,3.18436,1.23253,1.14624,2.9688,74.72,-0.234,-0.016,0.218,1152.4066,0.159052,-423.032376,-423.023888,-423.022943,-423.066139,31.737,-1865.6369677561,-1877.1975660631,-1887.865846572,-1737.3126322741 -gdb_55358,CC(=O)C1NCC2OC12,3.14066,1.26986,1.2016,3.5278,71.82,-0.225,-0.0093,0.2157,1105.2554,0.147297,-439.080553,-439.072178,-439.071234,-439.113938,31.204,-1747.2642975051,-1758.006624076,-1768.082536089,-1625.080137588 -gdb_55359,CC(=O)C1OCC2CC12,3.1517,1.28018,1.1743,3.6143,75.43,-0.236,-0.0103,0.2257,1139.8433,0.158754,-423.035216,-423.026678,-423.025734,-423.068996,31.709,-1867.419093316,-1878.9483161731,-1889.617224191,-1739.105425487 -gdb_55360,CC(=O)C1OCC2NC12,3.08036,1.37338,1.12803,5.2718,72.13,-0.2303,-0.005,0.2252,1117.9855,0.147026,-439.071658,-439.063158,-439.062214,-439.105702,31.023,-1741.6826049501,-1752.346492896,-1762.422404909,-1619.911973464 -gdb_55361,CC(=O)C1OCC2OC12,3.14135,1.37627,1.14066,4.4264,68.51,-0.2405,-0.0127,0.2279,1096.8023,0.134181,-458.954797,-458.946374,-458.94543,-458.988916,30.239,-1680.6222141961,-1690.445867591,-1699.928783599,-1565.6362100181 -gdb_55362,CC(=O)N1CCC2CC12,3.1571,1.31066,1.02296,3.8217,80.45,-0.2199,0.0367,0.2565,1205.3028,0.172038,-403.179506,-403.170934,-403.16999,-403.213044,32.395,-1945.691428431,-1958.087868726,-1969.349772749,-1810.4883392911 -gdb_55363,NC(=O)C1CCC2CC12,3.13856,1.22125,1.13678,3.4046,78.4,-0.2372,0.0353,0.2725,1169.7887,0.173068,-403.189947,-403.18142,-403.180476,-403.223425,32.833,-1952.2432499,-1964.6679281,-1975.929832123,-1817.00251022 -gdb_55364,NC(=O)C1CCC2CN12,3.11485,1.3835,1.09186,2.6821,74.4,-0.2389,0.0314,0.2703,1126.1774,0.161451,-419.229138,-419.220917,-419.219973,-419.262368,31.76,-1828.231783775,-1839.959299476,-1850.628207494,-1699.21279583 -gdb_55365,NC(=O)C1CCC2NC12,3.23805,1.27263,1.11605,4.1824,74.86,-0.2295,0.0409,0.2704,1135.7516,0.162246,-419.235392,-419.227268,-419.226324,-419.268551,31.555,-1832.156225061,-1843.944609135,-1854.613517153,-1703.092683977 -gdb_55366,NC(=O)C1CCC2OC12,3.22651,1.29513,1.05765,3.9821,70.9,-0.2438,0.0315,0.2754,1144.6175,0.148722,-439.114078,-439.105765,-439.104821,-439.147836,31.332,-1768.3015367301,-1779.0827688591,-1789.158680872,-1646.35143767 -gdb_55367,NC(=O)C1COC2CC12,3.27046,1.23551,1.16037,4.0529,71.14,-0.2304,0.0265,0.2569,1116.2224,0.148835,-439.104416,-439.096075,-439.095131,-439.137926,31.397,-1762.238544772,-1773.002206649,-1783.078118662,-1640.13282348 -gdb_55368,NC(=O)C1OCC2CC12,3.14848,1.34104,1.16921,3.2285,71.26,-0.2374,0.0362,0.2736,1093.8687,0.149262,-439.113546,-439.105499,-439.104555,-439.146426,30.96,-1767.967701942,-1778.915851465,-1788.991763478,-1645.46664998 -gdb_55369,NC(=O)C1OCC2NC12,3.19222,1.36644,1.18775,3.5586,68.09,-0.2342,0.0396,0.2737,1065.5696,0.137638,-455.153315,-455.145323,-455.144379,-455.186365,30.261,-1644.3189360191,-1654.412418284,-1663.895334292,-1528.301934554 -gdb_55370,NC(=O)C1OCC2OC12,3.25209,1.37239,1.19356,3.3934,64.42,-0.2433,0.0321,0.2754,1046.3196,0.124688,-475.03574,-475.027792,-475.026848,-475.068844,29.554,-1582.810503839,-1592.043043756,-1600.932963759,-1473.564951993 -gdb_55371,NC(=O)N1CCC2CC12,3.23805,1.30926,1.03483,3.7429,76.59,-0.2166,0.0607,0.2773,1173.0654,0.161792,-419.241873,-419.233611,-419.232667,-419.275238,31.754,-1836.22311089,-1847.924898722,-1858.59380674,-1707.28883666 -gdb_55372,[O-]C(=O)C1CCC2[NH2+]C12,3.26022,1.31766,1.14922,5.8577,70.9,-0.2489,0.0247,0.2736,1094.0634,0.15072,-439.11619,-439.108713,-439.107769,-439.148354,29.199,-1769.6268357381,-1780.9326653911,-1791.008577404,-1646.676487332 -gdb_55373,[O-]C(=O)C1C[NH2+]C2CC12,2.83244,1.48096,1.34737,5.7837,70.61,-0.2453,0.0255,0.2708,1014.9673,0.150743,-439.101532,-439.09424,-439.093296,-439.133278,29.137,-1760.4288088161,-1771.850727634,-1781.926639647,-1637.2161616481 -gdb_55374,[O-]C(=O)C1[NH2+]CC2CC12,3.15238,1.32251,1.17919,5.1944,70.87,-0.2451,0.024,0.2691,1088.9595,0.150543,-439.113212,-439.105678,-439.104734,-439.145499,29.364,-1767.758113936,-1779.028175576,-1789.104087589,-1644.884949137 -gdb_55375,[O-]C(=O)C1[NH2+]CC2NC12,3.23407,1.3343,1.19974,5.7819,67.73,-0.2374,0.0266,0.264,1062.3189,0.138826,-455.153819,-455.146343,-455.145398,-455.186209,28.771,-1644.6352005551,-1655.0524774641,-1664.534765963,-1528.20404315 -gdb_55376,[O-]C(=O)C1[NH2+]CC2OC12,3.28803,1.345,1.20502,5.9998,64,-0.2493,0.0184,0.2678,1042.5057,0.12589,-475.036159,-475.028744,-475.0278,-475.068622,28.028,-1583.0734301101,-1592.6404323241,-1601.530352327,-1473.425644995 -gdb_55377,CC(=O)C1CCC=C1C,2.40378,1.36592,1.02917,2.5636,85.46,-0.2282,-0.012,0.2162,1254.8924,0.1815,-387.135371,-387.1258,-387.124856,-387.170206,35.188,-2066.6004900601,-2079.2592291171,-2091.114129145,-1925.833906126 -gdb_55378,CC(=O)C1OCC=C1C,2.2892,1.5346,1.10175,3.1829,78.31,-0.2219,-0.0184,0.2034,1169.5332,0.15701,-423.051601,-423.042143,-423.041198,-423.086461,33.804,-1877.7008282811,-1888.652742858,-1899.321023367,-1750.064870172 -gdb_55379,CC1=CCCN1C(=O)C,2.44064,1.54926,0.97124,3.2248,84.62,-0.1994,0.0117,0.2111,1229.8798,0.170659,-403.203828,-403.194407,-403.193462,-403.238738,34.255,-1960.953702329,-1972.817387483,-1984.078663997,-1826.611555537 -gdb_55380,CC1=NCCN1C(=O)C,2.52395,1.54842,0.98297,3.2818,79.44,-0.2324,-0.0053,0.2271,1200.0583,0.159259,-419.268017,-419.258765,-419.257821,-419.302734,33.13,-1852.628706186,-1863.709260108,-1874.378168126,-1724.542824124 -gdb_55381,CC(=O)N1CCN=C1N,2.64307,1.55453,0.99965,2.6465,75.97,-0.2131,0,0.2131,1162.6721,0.14882,-435.330143,-435.321241,-435.320297,-435.364062,32.565,-1743.0091589761,-1753.420160795,-1763.496072808,-1620.799898699 -gdb_55382,CC1=CCCC1C(N)=O,2.4401,1.38905,1.0469,3.4252,81.86,-0.2274,0.0207,0.2481,1213.8532,0.17109,-403.208477,-403.198897,-403.197952,-403.243556,34.919,-1963.8709916701,-1975.6349028931,-1986.896179407,-1829.6348938991 -gdb_55383,CC1=CCCN1C(=O)N,2.4984,1.56183,0.98462,3.3955,80.61,-0.1958,0.0268,0.2225,1192.9698,0.160425,-419.267201,-419.258141,-419.257197,-419.301249,33.685,-1852.1166588421,-1863.3176944921,-1873.9866025101,-1723.610973259 -gdb_55384,CC1=CC[NH2+]C1C([O-])=O,2.30818,1.6133,1.05716,4.9866,74.01,-0.2321,0.0034,0.2354,1139.671,0.148655,-439.134365,-439.125885,-439.124941,-439.167979,31.391,-1781.0318118131,-1791.7082499391,-1801.784161952,-1658.991351457 -gdb_55385,CC1=CCOC1C(N)=O,2.28388,1.65373,1.06384,2.7332,74.52,-0.2235,0.0116,0.2351,1136.8265,0.147379,-439.132854,-439.123877,-439.122933,-439.166887,33.042,-1780.0836457141,-1790.448211867,-1800.52412388,-1658.306111629 -gdb_55386,CC1=NCCN1C(=O)N,2.58661,1.56266,0.99467,3.9482,75.66,-0.2286,0.0121,0.2407,1163.6882,0.14897,-435.332237,-435.323295,-435.322351,-435.36628,32.639,-1744.323162822,-1754.709064281,-1764.784976294,-1622.191713661 -gdb_55387,NC1=[NH+]CCC1C([O-])=O,2.65411,1.50508,1.00178,6.8333,69.96,-0.2509,0.013,0.2639,1136.2513,0.138195,-455.213238,-455.205286,-455.204342,-455.246185,29.912,-1681.921157826,-1692.0397404511,-1701.522656459,-1565.8395229341 -gdb_55388,CC(=O)C1CC=CCO1,3.28868,1.21437,0.93073,2.5332,77.3,-0.2427,-0.0129,0.2297,1256.0952,0.158192,-423.052227,-423.04333,-423.042386,-423.087563,32.634,-1878.0936489151,-1889.3975960411,-1900.066504059,-1750.75638509 -gdb_55389,CC(=O)C1CCC=CC1,3.22993,1.07807,0.92823,2.4747,84.23,-0.2382,-0.0086,0.2297,1337.8236,0.182699,-387.134172,-387.125002,-387.124058,-387.169067,34.027,-2065.848106769,-2078.758476935,-2090.613376963,-1925.119173375 -gdb_55390,CC(=O)C1CCN=CO1,3.39242,1.20011,0.95132,0.964,72.88,-0.2482,-0.0245,0.2237,1223.4654,0.147538,-439.119611,-439.110982,-439.110038,-439.153925,31.357,-1771.7735440271,-1782.3564833121,-1792.432395325,-1650.1723399711 -gdb_55391,CC(=O)C1COC=NC1,3.46335,1.10859,0.96264,2.2261,73.37,-0.2457,-0.0246,0.2211,1244.0461,0.14784,-439.118,-439.109219,-439.108275,-439.152929,31.269,-1770.7626270281,-1781.2501849451,-1791.326096958,-1649.547341007 -gdb_55392,CC(=O)N1CCC=CC1,3.08755,1.26336,0.966,3.4072,82.17,-0.2321,0.017,0.2492,1247.8104,0.172247,-403.19645,-403.18774,-403.186796,-403.230183,32.783,-1956.3239409271,-1968.63378498,-1979.895689003,-1821.243216042 -gdb_55393,NC(=O)C1CC=CCO1,3.40438,1.22015,0.94558,3.1496,73.66,-0.2414,0.0166,0.258,1217.4222,0.148489,-439.127345,-439.118806,-439.117862,-439.161141,32.012,-1776.626698633,-1787.266113728,-1797.342025741,-1654.700444915 -gdb_55394,NC(=O)C1CCC=CC1,3.32867,1.07982,0.94632,3.4103,80.73,-0.2341,0.026,0.26,1296.1459,0.172352,-403.207181,-403.198031,-403.197087,-403.242168,33.719,-1963.057740006,-1975.091480099,-1986.353384122,-1828.763911407 -gdb_55395,NC(=O)C1CCN=CO1,3.52521,1.21428,0.95355,2.1164,69.25,-0.2487,0.0133,0.262,1189.9651,0.137666,-455.194428,-455.186111,-455.185167,-455.228019,30.796,-1670.1177135361,-1680.007255376,-1689.490171384,-1554.44019444 -gdb_55396,NC(=O)C1COC=NC1,3.58196,1.09423,0.99446,3.7062,69.61,-0.2464,0.017,0.2634,1202.8438,0.137842,-455.190397,-455.181851,-455.180907,-455.224543,30.824,-1667.5882247571,-1677.334067036,-1686.816983044,-1552.258973156 -gdb_55397,C1CN(CC=C1)C(=O)N,3.20669,1.26762,0.96644,3.4426,78.32,-0.2293,0.0191,0.2484,1217.5687,0.162012,-419.259129,-419.250732,-419.249787,-419.292472,32.112,-1847.051406194,-1858.668480311,-1869.33676082,-1718.103326766 -gdb_55398,[O-]C(=O)C1CC=CC[NH2+]1,3.35834,1.20697,0.92021,4.6832,72.85,-0.2533,0.0062,0.2596,1227.7204,0.150302,-439.127706,-439.11985,-439.118906,-439.160403,30.154,-1776.8532293821,-1787.921233124,-1797.997145137,-1654.237343273 -gdb_55399,[O-]C(=O)C1CC[NH+]=CN1,3.48256,1.22037,0.93998,7.0453,69.88,-0.2367,0.0096,0.2463,1192.7471,0.138691,-455.20332,-455.195316,-455.194372,-455.236379,29.714,-1675.6975235641,-1685.7834757211,-1695.266391729,-1559.6861696801 -gdb_55400,[O-]C(=O)C1CNC=[NH+]C1,3.45826,1.20534,0.92053,14.7986,71.86,-0.1657,-0.0595,0.1062,1199.9468,0.138342,-455.155585,-455.147367,-455.146422,-455.189703,30.357,-1645.743381449,-1655.6950466801,-1665.177335179,-1530.3965595961 -gdb_55401,CC(=N)N1CCCC1=O,2.63264,1.49932,0.99053,3.9914,78.59,-0.2497,-0.0113,0.2385,1193.9516,0.160964,-419.269225,-419.260631,-419.259687,-419.302818,32.088,-1853.386737058,-1864.880191902,-1875.54909992,-1724.59553488 -gdb_55402,CC(=N)N1CCNC1=O,2.69541,1.53134,1.00164,4.7501,75.15,-0.2439,0.0112,0.2551,1160.1753,0.149992,-435.32832,-435.319788,-435.318844,-435.361814,31.497,-1741.865210069,-1752.508390218,-1762.584302231,-1619.389258467 -gdb_55403,CC(=N)N1CCOC1=O,2.74614,1.53468,1.00855,4.0897,70.88,-0.2592,-0.0006,0.2586,1138.289,0.137383,-455.204263,-455.195876,-455.194932,-455.237874,30.249,-1676.289264551,-1686.134880761,-1695.617796769,-1560.624295635 -gdb_55404,CC(=O)C1CCCC1=O,2.52876,1.39242,1.02671,2.5087,76.64,-0.2458,-0.0326,0.2132,1203.2584,0.158395,-423.089559,-423.080671,-423.079727,-423.123723,32.821,-1901.5198149031,-1912.8294096101,-1923.498317628,-1773.44711053 -gdb_55405,CC(=O)C1CCNC1=O,2.57709,1.43718,1.03291,3.516,73.25,-0.2469,-0.0143,0.2326,1169.3842,0.14819,-439.160052,-439.151305,-439.150361,-439.194021,31.91,-1797.1506354961,-1807.659528719,-1817.735440732,-1675.3329408351 -gdb_55406,CC(=O)C1CCOC1=N,2.36728,1.59704,1.13333,1.8475,73.24,-0.2517,-0.025,0.2267,1110.9763,0.147877,-439.132728,-439.124072,-439.123128,-439.166577,31.603,-1780.0045795801,-1790.5705761221,-1800.646488135,-1658.111583839 -gdb_55407,CC(=O)C1CCOC1=O,2.3863,1.60162,1.12983,2.9392,68.47,-0.2614,-0.0351,0.2263,1094.3106,0.135731,-459.034533,-459.026013,-459.025069,-459.068354,30.63,-1730.6572718201,-1740.4200568421,-1749.90297285,-1615.4842699601 -gdb_55408,CC(=O)[C-]1C[NH2+]CC1=O,2.52874,1.41782,0.93936,9.2816,80.76,-0.1813,-0.0073,0.174,1223.0133,0.148544,-439.086725,-439.077767,-439.076823,-439.121542,32.109,-1751.1372830531,-1761.513771877,-1771.58968389,-1629.851716024 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-gdb_55449,[O-]C(=O)C1CCNC=[NH+]1,3.4826,1.22034,0.93997,7.0448,69.88,-0.2367,0.0096,0.2463,1192.767,0.138691,-455.203321,-455.195317,-455.194373,-455.23638,29.714,-1675.6981510731,-1685.7841032301,-1695.267019238,-1559.686797189 -gdb_55450,[O-]C(=O)C1C[NH2+]CC=C1,3.09362,1.2039,1.03573,13.2225,78.47,-0.1759,-0.0173,0.1587,1182.1717,0.150002,-439.065732,-439.057455,-439.056511,-439.099728,30.846,-1737.9639866161,-1748.767809069,-1758.843721082,-1616.1632346981 -gdb_55451,[O-]C(=O)C1[NH2+]CCC=C1,3.24116,1.20491,1.03721,5.1777,73.94,-0.2441,-0.0017,0.2425,1181.5138,0.150438,-439.128098,-439.120256,-439.119312,-439.160898,29.999,-1777.0992129101,-1788.176001778,-1798.251913791,-1654.547960228 -gdb_55452,CC(=O)C1CCCCC1,3.08052,1.03547,0.90191,2.5808,85.93,-0.2361,-0.0068,0.2293,1407.4462,0.206726,-388.343289,-388.333918,-388.332973,-388.378108,35.415,-2196.7282864081,-2211.289632753,-2224.329897282,-2042.580700558 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-gdb_55473,C1CCN(CC1)C(=O)N,3.0351,1.21962,0.94776,3.5406,80.21,-0.2265,0.0598,0.2863,1277.5198,0.186039,-420.467966,-420.459261,-420.458317,-420.502276,33.524,-1977.755883313,-1990.956790146,-2002.811690174,-1836.043643316 -gdb_55474,C1COCCN1C(=O)N,3.30419,1.19589,0.93409,2.9938,73.34,-0.2292,0.0539,0.2832,1239.5242,0.162105,-456.38352,-456.375113,-456.374169,-456.417021,31.94,-1788.43202545,-1800.042196968,-1810.711104986,-1659.327068772 -gdb_55475,[O-]C(=O)C1CCCC[NH2+]1,3.20761,1.12024,0.94964,4.9218,75.21,-0.2537,0.0202,0.2739,1275.8515,0.174362,-440.336687,-440.328533,-440.327589,-440.369662,31.544,-1907.6480677971,-1920.306179345,-1931.568083368,-1771.835667418 -gdb_55476,[O-]C(=O)C1CCC[NH2+]C1,3.15382,1.13391,0.88146,14.9517,78.99,-0.163,-0.0155,0.1475,1305.4921,0.173877,-440.269427,-440.260967,-440.260023,-440.30323,32.195,-1865.4418124571,-1877.907906251,-1889.169810274,-1730.14898953 -gdb_55477,[O-]C(=O)C1CC[NH2+]CC1,3.16025,1.13046,0.87839,16.665,80.26,-0.1526,-0.0243,0.1283,1305.3669,0.173889,-440.26006,-440.251655,-440.250711,-440.293809,32.042,-1859.5639356541,-1872.064542443,-1883.326446466,-1724.2372272411 -gdb_55478,[O-]C(=O)C1CNCC[NH2+]1,3.26054,1.13482,0.96267,4.9949,72.08,-0.232,0.0162,0.2482,1241.6254,0.163116,-456.373005,-456.364963,-456.364019,-456.405887,30.939,-1781.833768315,-1793.672980618,-1804.341888636,-1652.3403835661 -gdb_55479,[O-]C(=O)C1C[NH2+]CCO1,3.28012,1.18443,0.91686,15.6602,73.16,-0.1678,-0.0223,0.1456,1239.2515,0.149489,-476.177733,-476.169522,-476.168578,-476.211413,30.684,-1671.5697693621,-1682.4143799001,-1692.490291913,-1549.3147009281 -gdb_55480,[O-]C(=O)C1COCC[NH2+]1,3.3132,1.15209,0.97217,4.7775,68.33,-0.2611,0.0108,0.272,1212.8188,0.150456,-476.25122,-476.243334,-476.242389,-476.284025,29.937,-1717.6835232451,-1728.732074208,-1738.807358712,-1594.879384436 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-gdb_55485,NC(=[NH2+])CC#CC([O-])=O,4.90892,0.66891,0.59101,8.261,72.75,-0.2623,-0.0303,0.232,1755.3524,0.111349,-453.951226,-453.941594,-453.94065,-453.987998,33.309,-1517.8488896321,-1525.1361516491,-1533.433075647,-1417.5384384371 -gdb_55486,C(C#CC(=O)N)C(=O)N,4.84242,0.66525,0.58699,3.8613,73.2,-0.2474,-0.03,0.2174,1760.17,0.110871,-453.985122,-453.974918,-453.973974,-454.022692,34.469,-1539.1189346961,-1546.0472615651,-1554.344185563,-1439.309235683 -gdb_55487,CC(=O)CC#CC1CC1,4.92369,0.61149,0.56805,3.2024,87.33,-0.23,-0.012,0.218,1941.4056,0.156478,-385.873473,-385.863321,-385.862376,-385.911293,35.312,-1902.599757892,-1913.116808732,-1923.785089241,-1777.077250095 -gdb_55488,CC(=O)CC#CC1CN1,4.73635,0.65033,0.59985,3.5346,83.52,-0.2304,-0.0181,0.2123,1863.1288,0.145103,-401.911494,-401.901349,-401.900405,-401.949875,34.368,-1777.8541062371,-1787.486369387,-1797.5622814,-1659.061004956 -gdb_55489,CC(=O)CC#CC1CO1,5.19004,0.61195,0.57057,2.786,79.8,-0.2456,-0.0183,0.2272,1917.8278,0.132076,-421.789789,-421.779724,-421.77878,-421.828243,33.676,-1713.7540618871,-1722.547973013,-1732.030889021,-1601.744332896 -gdb_55490,C1CC1C#CCC(=O)N,5.29505,0.61476,0.5729,4.2314,83.9,-0.2309,0.0356,0.2665,1902.4414,0.146577,-401.947924,-401.938072,-401.937128,-401.985173,34.744,-1800.714259107,-1810.530382394,-1820.606294407,-1681.210817638 -gdb_55491,NC(=O)CC#CC1CN1,4.74963,0.65891,0.6058,4.4407,79.42,-0.2276,0.0233,0.2509,1803.8061,0.134846,-417.981746,-417.971718,-417.970774,-418.020178,34.09,-1673.333697161,-1682.150198611,-1691.633114619,-1560.949972806 -gdb_55492,NC(=O)CC#CC1CO1,4.87554,0.65779,0.60349,3.2272,76.06,-0.2448,0.009,0.2539,1765.6545,0.122525,-437.865225,-437.855662,-437.854717,-437.902176,32.947,-1612.4866594671,-1620.706399858,-1629.595692352,-1505.911158416 -gdb_55493,CC(=O)CC#CCC#C,5.87558,0.54587,0.5167,2.4084,83.71,-0.2456,-0.0152,0.2304,2091.0919,0.130898,-384.645667,-384.634937,-384.633993,-384.685308,36.113,-1759.9920625521,-1768.369307702,-1777.85222371,-1648.983210416 -gdb_55494,CC(=O)CC#CCC#N,6.225,0.54263,0.5101,3.9925,78.78,-0.258,-0.0241,0.2339,2064.6781,0.120624,-400.752971,-400.742614,-400.74167,-400.792698,34.019,-1678.7221169441,-1686.444242698,-1695.334162701,-1574.144604549 -gdb_55495,C#CCC#CCC(=O)N,5.43521,0.55654,0.5283,3.3288,79.61,-0.2448,0.0256,0.2704,2017.5911,0.120815,-400.715678,-400.705162,-400.704218,-400.754812,35.744,-1655.320423807,-1662.94277563,-1671.832695633,-1550.370798575 -gdb_55496,C(C#CCC(=O)N)C#N,5.74926,0.55303,0.52339,4.6736,74.67,-0.2584,0.0158,0.2742,1988.6281,0.110484,-416.823242,-416.813066,-416.812122,-416.862174,33.689,-1574.213630539,-1581.160155169,-1589.457079167,-1475.514622456 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-gdb_55501,CC(=N)NC(=O)C(=N)N,3.43853,1.01127,0.78535,4.4901,74.07,-0.2502,-0.0467,0.2035,1410.3843,0.135953,-451.385815,-451.376057,-451.375113,-451.421099,34.627,-1629.33966868,-1638.324342542,-1647.80725855,-1514.364332155 -gdb_55502,CC(=N)NC(=O)C(=O)N,3.45388,1.00797,0.78407,2.7459,69.17,-0.2515,-0.0587,0.1929,1393.2254,0.12424,-471.287439,-471.27808,-471.277136,-471.322151,33.317,-1579.878781791,-1588.225279,-1597.115199003,-1471.282074251 -gdb_55503,CC(=N)OC(=O)C(C)=O,3.48866,0.9634,0.88678,2.5894,67.93,-0.2578,-0.0769,0.1809,1358.8509,0.119982,-475.070598,-475.060551,-475.059606,-475.107382,33.736,-1604.6842125611,-1612.599611087,-1621.488903581,-1497.747893835 -gdb_55504,CC(=N)OC(=O)C(N)=N,2.75894,1.26031,1.07208,2.9998,68.39,-0.2519,-0.0445,0.2074,1170.6622,0.122573,-471.243126,-471.233635,-471.232691,-471.277949,33.914,-1552.0719754741,-1560.335641495,-1569.225561498,-1443.544921433 -gdb_55505,CC(=N)OC(=O)C(N)=O,3.53567,0.98716,0.86803,2.2696,64.49,-0.2525,-0.0514,0.2011,1334.0826,0.110035,-491.145114,-491.135424,-491.13448,-491.181816,33.106,-1502.839501861,-1510.089740847,-1518.386664845,-1402.229101364 -gdb_55506,CC(=O)C(=N)NC(=O)N,3.59011,0.9895,0.77977,3.0036,68.89,-0.2538,-0.0647,0.189,1398.2513,0.12331,-471.279085,-471.269446,-471.268502,-471.314449,33.869,-1574.636571605,-1582.807366294,-1591.697286297,-1466.4489999331 -gdb_55507,CC(=O)C(=O)CC(=O)N,3.39055,0.94323,0.76969,3.7344,68.09,-0.249,-0.0996,0.1495,1427.1727,0.121102,-475.090781,-475.08095,-475.080006,-475.127327,33.97,-1617.3492267081,-1625.400167178,-1634.290087181,-1510.26356084 -gdb_55508,CC(=O)C(=O)NC(=N)N,3.54747,1.00656,0.78883,2.4442,70.88,-0.2384,-0.0791,0.1593,1389.5724,0.123192,-471.27286,-471.26332,-471.262376,-471.307987,33.821,-1570.73032808,-1578.96324616,-1587.853166163,-1462.3940367751 -gdb_55509,CC(=O)C(=O)NC(=O)N,3.57925,0.98018,0.77594,3.7818,65.01,-0.2484,-0.0792,0.1693,1394.6852,0.110483,-491.167309,-491.157617,-491.156673,-491.203205,33.234,-1516.7670641161,-1524.016048084,-1532.3129720821,-1415.6508913651 -gdb_55510,CC(=O)CC(=O)C(=N)N,3.0753,1.00013,0.83738,3.6699,73.21,-0.2456,-0.0666,0.179,1381.5834,0.133361,-455.190182,-455.180217,-455.179272,-455.226737,35.087,-1667.4533103221,-1676.3087173301,-1685.7910058291,-1553.635727902 -gdb_55511,CC(=O)C(=N)NC(=O)C,3.41375,0.97513,0.76571,3.5768,73.33,-0.2422,-0.0768,0.1654,1453.9466,0.133289,-455.201484,-455.191419,-455.190475,-455.237861,34.5,-1674.54541704,-1683.338073148,-1692.820989156,-1560.616138018 -gdb_55512,CC(=O)NC(=N)C(=O)N,3.39234,0.99439,0.77928,4.1069,69.7,-0.2411,-0.0516,0.1895,1403.3386,0.123211,-471.27231,-471.262576,-471.261632,-471.308145,33.946,-1570.38519813,-1578.4963794641,-1587.3862994671,-1462.493183197 -gdb_55513,CC(=O)C(=O)NC(=O)C,3.46591,0.9766,0.76913,3.2595,68.66,-0.2474,-0.0838,0.1636,1435.1437,0.120716,-475.103577,-475.093517,-475.092573,-475.140023,33.702,-1625.378831872,-1633.286072781,-1642.175992784,-1518.230415104 -gdb_55514,CC(=O)NC(=O)C(=N)N,3.46195,1.00442,0.78238,4.5812,70.02,-0.248,-0.0491,0.1989,1399.2918,0.122869,-471.279717,-471.269795,-471.268851,-471.315821,34.074,-1575.0331572931,-1583.026366935,-1591.916286938,-1467.3099422811 -gdb_55515,CC(=O)NC(=O)C(=O)N,3.4758,1.00101,0.78097,2.8624,65.07,-0.2489,-0.0612,0.1877,1382.4071,0.111202,-491.1811,-491.171608,-491.170664,-491.216489,32.754,-1525.4210407351,-1532.795526503,-1541.092450501,-1423.9867209211 -gdb_55516,C(C(=O)C(=N)N)C(=O)N,3.39461,0.96651,0.78341,5.1222,69.45,-0.2441,-0.0706,0.1735,1394.0211,0.12353,-471.265222,-471.255736,-471.254791,-471.300731,34.228,-1565.937414338,-1574.204217904,-1583.093510398,-1457.840831471 -gdb_55517,C(=N)(C(=O)NC(=O)N)N,3.57375,1.00836,0.78892,4.6706,66.28,-0.2517,-0.0413,0.2105,1359.5675,0.112755,-487.343318,-487.333862,-487.332918,-487.378491,33.542,-1466.339185858,-1473.735634441,-1482.032558439,-1364.409133934 -gdb_55518,NC(=[NH2+])CC(=O)C([O-])=O,1.48793,1.10634,0.78655,0.9173,64.09,-0.1977,-0.0145,0.1832,1471.7898,0.105204,-491.147261,-491.134327,-491.133383,-491.190821,38.814,-1504.1867636841,-1509.401363474,-1517.698287472,-1407.879819909 -gdb_55519,NC(=[NH2+])NC(=N)C([O-])=O,3.53218,1.04657,0.80797,7.5931,67.84,-0.2455,-0.0439,0.2016,1317.6154,0.113503,-487.335141,-487.326412,-487.325468,-487.368811,32.226,-1461.208044765,-1469.060692391,-1477.357616389,-1358.334846814 -gdb_55520,C(=N)(C(=O)NC(=N)N)N,3.55852,1.02631,0.79832,4.5867,71.48,-0.2265,-0.0464,0.1801,1359.1866,0.125354,-467.44612,-467.436752,-467.435807,-467.480722,34.303,-1518.577427581,-1526.9176497,-1535.806942194,-1409.551503885 -gdb_55521,C(=O)(C(=O)NC(=N)N)N,3.57945,1.02211,0.79676,3.5185,66.75,-0.2343,-0.0584,0.1759,1342.3727,0.113605,-487.347769,-487.338762,-487.337817,-487.38191,33.032,-1469.132228417,-1476.810428541,-1485.10672503,-1366.554587205 -gdb_55522,C(=O)(C(=N)NC(=O)N)N,3.55044,1.00496,0.79278,5.8022,65.76,-0.257,-0.0537,0.2033,1346.9676,0.113635,-487.350082,-487.341041,-487.340097,-487.384379,32.957,-1470.583656734,-1478.240521552,-1486.53744555,-1368.103906926 -gdb_55523,C(=O)(C(=O)NC(=O)N)N,3.59236,1.00515,0.78744,3.2178,61.41,-0.2496,-0.0532,0.1965,1342.4838,0.100992,-507.24497,-507.235862,-507.234918,-507.279711,32.293,-1416.8958692211,-1423.622138192,-1431.326066185,-1321.432297542 -gdb_55524,CC(=N)NC(=O)C1CC1,4.37843,0.85154,0.7585,5.0742,80.32,-0.2431,-0.0119,0.2312,1534.5302,0.159323,-419.244557,-419.235162,-419.234217,-419.279489,34.089,-1837.907345046,-1848.898165181,-1859.56644569,-1709.956377419 -gdb_55525,CC(=N)NC(=O)C1CN1,4.4543,0.85796,0.76186,4.071,76.82,-0.2535,-0.0242,0.2294,1499.682,0.148229,-435.284157,-435.274946,-435.274002,-435.318923,32.995,-1714.152530102,-1724.36963164,-1734.445543653,-1592.474769948 -gdb_55526,CC(=N)NC(=O)C1CO1,4.51224,0.84867,0.75299,5.0547,72.88,-0.2512,-0.0305,0.2207,1494.5923,0.134953,-455.15681,-455.147579,-455.146635,-455.191975,32.479,-1646.512079974,-1655.828078588,-1665.310994596,-1531.822260044 -gdb_55527,CC(=N)NC(=O)N1CC1,3.90056,0.95406,0.80399,4.9371,76.31,-0.2475,-0.0049,0.2426,1430.2565,0.147493,-435.286849,-435.277497,-435.276552,-435.322182,33.14,-1715.84178433,-1725.970407099,-1736.045691603,-1594.519821779 -gdb_55528,CC(=N)OC(=O)C1CC1,4.32355,0.88815,0.78554,3.6155,75.78,-0.2599,-0.0186,0.2414,1479.0343,0.146163,-439.12129,-439.111982,-439.111037,-439.15653,33.136,-1772.827131638,-1782.983992312,-1793.059276816,-1651.807000916 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-gdb_55537,CC(=O)NC(=N)C1CN1,3.73868,0.90927,0.76391,3.825,75.89,-0.2384,-0.0158,0.2226,1481.6397,0.147145,-435.266908,-435.25723,-435.256286,-435.30333,33.624,-1703.328627361,-1713.252682196,-1723.328594209,-1582.690022111 -gdb_55538,CC(=O)NC(=N)C1CO1,3.30863,1.06905,0.85243,2.3401,72.37,-0.2589,-0.0195,0.2394,1336.4876,0.13501,-455.16316,-455.153865,-455.152921,-455.198619,32.434,-1650.496762124,-1659.772600162,-1669.25551617,-1535.99142984 -gdb_55539,CC(=O)NC(=N)N1CC1,2.99185,1.22261,0.90397,1.2371,76.59,-0.2361,-0.0026,0.2334,1287.5483,0.147196,-435.279781,-435.270376,-435.269431,-435.315017,33.315,-1711.406550718,-1721.50191551,-1731.577200014,-1590.0237197941 -gdb_55540,CC(=O)NC(=O)C1CC1,4.41286,0.84226,0.75211,5.7463,76.32,-0.2412,-0.0203,0.221,1530.0081,0.146148,-439.137108,-439.127517,-439.126573,-439.173019,33.591,-1782.753069,-1792.732344627,-1802.80825664,-1662.153996817 -gdb_55541,CC(=O)NC(=O)C1CN1,4.48856,0.84972,0.75634,5.0669,72.82,-0.2525,-0.0318,0.2207,1493.4939,0.135105,-455.176959,-455.16758,-455.166635,-455.212572,32.47,-1659.1557588151,-1668.378886097,-1677.861174596,-1544.7470629171 -gdb_55542,CC(=O)NC(=O)C1CO1,4.55169,0.83945,0.74674,5.8993,68.85,-0.2498,-0.0372,0.2125,1489.5834,0.121791,-475.049268,-475.039851,-475.038907,-475.085361,31.981,-1591.299445591,-1599.610174787,-1608.50009479,-1483.929518146 -gdb_55543,CC(=O)NC(=O)N1CC1,3.92922,0.94289,0.80493,5.3959,72.35,-0.2478,-0.015,0.2328,1419.5581,0.134493,-455.180427,-455.170952,-455.170008,-455.216363,32.55,-1661.3319600271,-1670.494846445,-1679.977762453,-1547.125949536 -gdb_55544,C1CC1C(=O)NC(=N)N,4.53777,0.86763,0.77359,3.5113,77.89,-0.2252,-0.007,0.2181,1474.4211,0.148646,-435.305818,-435.296776,-435.295832,-435.340288,33.748,-1727.745002551,-1738.06815311,-1748.144065123,-1605.881499733 -gdb_55545,NC(=N)NC(=O)C1CN1,4.62491,0.87291,0.77724,1.8643,74.44,-0.233,-0.0202,0.2128,1440.5114,0.137573,-451.345132,-451.336277,-451.335333,-451.379347,32.679,-1603.810720033,-1613.362034522,-1622.84495053,-1488.164576387 -gdb_55546,NC(=N)NC(=O)C1CO1,4.65449,0.87235,0.77251,1.3354,70.79,-0.2367,-0.0231,0.2136,1429.3191,0.124528,-471.221821,-471.213027,-471.212083,-471.256182,31.906,-1538.702896229,-1547.403936023,-1556.293856026,-1429.88593303 -gdb_55547,C1CC1C(=O)CC(=O)N,4.30251,0.83151,0.75655,3.3257,75.19,-0.2421,-0.0318,0.2103,1504.2636,0.146914,-439.133218,-439.124004,-439.12306,-439.168866,33.373,-1780.31205899,-1790.5279055101,-1800.603817523,-1659.54795194 -gdb_55548,NC(=O)CC(=O)C1CN1,4.28559,0.84711,0.76883,2.712,72.3,-0.2508,-0.0474,0.2034,1459.1823,0.135901,-455.17186,-455.162848,-455.161904,-455.20725,32.308,-1655.956090424,-1665.409513509,-1674.892429517,-1541.407460019 -gdb_55549,NC(=O)CC(=O)C1CO1,3.19781,1.00342,0.81949,3.6032,67.41,-0.2483,-0.0505,0.1977,1353.8861,0.12275,-475.046838,-475.037903,-475.036959,-475.081928,31.816,-1589.774598721,-1598.387787255,-1607.2777072581,-1481.775279749 -gdb_55550,C1CN1C(=O)CC(=O)N,3.31168,1.01148,0.85292,2.792,71.29,-0.2455,-0.0138,0.2317,1343.9131,0.135578,-455.180098,-455.171056,-455.170112,-455.215358,32.324,-1661.125509566,-1670.5601073811,-1680.043023389,-1546.495302991 -gdb_55551,C1CC1C(=N)NC(=O)N,3.95494,0.90867,0.77341,4.0768,75.5,-0.2471,0.0021,0.2492,1454.0609,0.148692,-435.311553,-435.3024,-435.301456,-435.34663,33.571,-1731.343766666,-1741.597263726,-1751.673175739,-1609.861161811 -gdb_55552,NC(=O)NC(=N)C1CN1,2.39258,1.40866,0.94916,3.3086,73.6,-0.2373,-0.0106,0.2267,1212.4709,0.137914,-451.340189,-451.331259,-451.330314,-451.374658,32.696,-1600.708943046,-1610.21319436,-1619.695482859,-1485.222186686 -gdb_55553,NC(=O)NC(=N)C1CO1,3.33772,1.09355,0.86449,3.1912,68.62,-0.254,-0.0026,0.2514,1285.934,0.124812,-471.226176,-471.217334,-471.21639,-471.260491,32.003,-1541.435697924,-1550.106617286,-1558.996537289,-1432.589869311 -gdb_55554,C1CC1C(=O)NC(=O)N,4.57756,0.84561,0.76096,5.9396,72.51,-0.2461,-0.0052,0.2409,1485.1076,0.135953,-455.200206,-455.191039,-455.190095,-455.235415,33.03,-1673.743460538,-1683.099619728,-1692.582535736,-1559.081251004 -gdb_55555,NC(=O)NC(=O)C1CN1,4.6671,0.85389,0.76217,5.8171,69.05,-0.2574,-0.017,0.2403,1450.6679,0.12494,-471.24012,-471.231162,-471.230218,-471.275001,31.913,-1550.18568342,-1558.783811738,-1567.673731741,-1441.695024901 -gdb_55556,NC(=O)NC(=O)C1CO1,3.13347,1.07391,0.8441,5.5352,63.98,-0.251,-0.0177,0.2333,1303.9233,0.112015,-491.11924,-491.110408,-491.109463,-491.153904,31.236,-1486.603333995,-1494.391975703,-1502.688272192,-1384.714070156 -gdb_55557,C1CN1C(=O)NC(=O)N,4.06472,0.94101,0.82637,5.1731,68.45,-0.2522,0.001,0.2533,1371.8717,0.12439,-471.243669,-471.23465,-471.233706,-471.27873,31.955,-1552.412712861,-1560.97256313,-1569.862483133,-1444.035005962 -gdb_55558,[O-]C(=O)CC(=[NH2+])N1CC1,2.43963,1.01362,0.87654,0.9265,70.31,-0.1981,0.0434,0.2416,1361.1831,0.132855,-455.170441,-455.159918,-455.158974,-455.20863,35.18,-1655.065655153,-1663.5709121391,-1673.053828147,-1542.273422439 -gdb_55559,CC(=N)NC(=O)CC#C,5.21139,0.76366,0.67244,4.8741,77.53,-0.2495,-0.0163,0.2333,1621.7988,0.133328,-418.014374,-418.004321,-418.003377,-418.051794,35.135,-1693.808060813,-1702.608874538,-1712.091790546,-1580.78929735 -gdb_55560,CC(=N)NC(=O)CC#N,5.2672,0.76248,0.67172,6.7218,72.56,-0.2644,-0.0325,0.2319,1591.3164,0.122997,-434.119758,-434.110073,-434.109129,-434.157232,33.098,-1611.333297925,-1619.475854709,-1628.365774712,-1504.725793915 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-gdb_55673,C(C(C=O)C=O)C(=O)N,2.29653,1.02594,0.81074,4.4024,67.38,-0.2559,-0.0419,0.214,1395.1061,0.120426,-475.073049,-475.063044,-475.062099,-475.110308,33.644,-1606.2222371201,-1614.1639910241,-1623.053283518,-1499.583985169 -gdb_55674,C(C(=O)N)N(C=N)C=N,2.27009,1.29991,0.92152,2.1636,74.32,-0.2334,-0.024,0.2094,1256.8926,0.137212,-451.365408,-451.356199,-451.355255,-451.400234,33.044,-1616.534092517,-1625.86326882,-1635.346184828,-1501.27135687 -gdb_55675,C(C(=O)N)N(C=N)C=O,2.32351,1.27352,0.90903,3.2834,69.33,-0.2468,-0.039,0.2078,1244.8464,0.124776,-471.26493,-471.255906,-471.254962,-471.299613,32.078,-1565.75418171,-1574.310894434,-1583.200814437,-1457.139276409 -gdb_55676,C(C(=O)N)N(C=O)C=O,3.04704,1.02967,0.8779,8.6145,64.7,-0.2492,-0.0326,0.2167,1294.4439,0.110191,-491.145381,-491.135666,-491.134722,-491.18153,32.563,-1503.007046764,-1510.2415980251,-1518.538522023,-1402.04963379 -gdb_55677,[O-]C(=O)CN(C=N)C=[NH2+],2.48044,1.23768,0.90792,4.6928,70.61,-0.2482,-0.0401,0.2081,1248.3515,0.12503,-471.246288,-471.237637,-471.236693,-471.280374,30.892,-1554.056158932,-1562.8469325131,-1571.736852516,-1445.066630758 -gdb_55678,CC(=N)OC1(C)CCC1,3.10058,1.05048,1.02511,2.3986,83.09,-0.2548,0.036,0.2908,1333.0227,0.192701,-404.357078,-404.347265,-404.34632,-404.391634,36.944,-2056.776836665,-2070.171643779,-2082.618912303,-1908.841589915 -gdb_55679,CC(=N)OC1(C)COC1,3.10946,1.07737,1.0583,2.8539,76.03,-0.244,0.024,0.268,1269.7031,0.168993,-440.278286,-440.268668,-440.267724,-440.312961,35.07,-1871.000914688,-1882.74035306,-1894.002257083,-1736.255279609 -gdb_55680,CC(=O)CC1(CCC1)C,2.83065,1.02584,0.98082,2.4154,85.71,-0.2397,-0.0104,0.2294,1389.6201,0.203287,-388.310812,-388.300528,-388.299584,-388.346587,37.996,-2176.348676615,-2190.337107243,-2203.377999281,-2022.800989369 -gdb_55681,CC(=O)CC1(C)CCO1,2.81235,1.1783,1.00391,3.3136,78.87,-0.2369,-0.0104,0.2264,1276.9627,0.179836,-424.238501,-424.228522,-424.227578,-424.274211,36.164,-1994.6396404671,-2007.041728343,-2018.896628371,-1854.166103236 -gdb_55682,CC(=O)CC1(COC1)C,3.19094,0.97316,0.96875,3.4897,78.4,-0.2416,-0.0187,0.2229,1361.897,0.179652,-424.230919,-424.220836,-424.219892,-424.266889,36.051,-1989.881867229,-2002.2186941691,-2014.073594197,-1849.5714823381 -gdb_55683,CC(=O)CC1(CCC1)O,2.92556,1.13909,0.98905,2.5834,78.79,-0.2344,-0.0068,0.2276,1295.8185,0.180142,-424.241066,-424.231248,-424.230304,-424.275984,36.616,-1996.249201052,-2008.7523178771,-2020.607217905,-1855.2786766931 -gdb_55684,CC(=O)CC1(COC1)O,3.0789,1.06309,0.96023,3.4328,71.52,-0.2473,-0.0338,0.2135,1298.0715,0.15665,-460.16268,-460.153247,-460.152303,-460.197825,34.148,-1810.7280477291,-1821.6950225221,-1832.3639305401,-1683.014906013 -gdb_55685,CC(=O)NC1(CCC1)C,3.1793,1.01482,0.98993,3.3385,83.07,-0.2358,0.0369,0.2726,1362.062,0.192638,-404.383227,-404.372971,-404.372027,-404.419289,37.518,-2073.185569506,-2086.302390133,-2098.750286166,-1926.19535131 -gdb_55686,CC(=O)NC1(COC1)C,3.13391,1.03196,1.01729,3.6985,75.69,-0.247,0.0262,0.2732,1302.5655,0.168819,-440.300984,-440.290875,-440.289931,-440.337228,35.704,-1885.2441139701,-1896.675445423,-1907.937349446,-1751.483040512 -gdb_55687,CC(=O)OC1(CCC1)C,3.16711,1.06925,1.04466,1.7365,78.99,-0.2598,0.0192,0.279,1300.4747,0.180307,-424.266312,-424.256505,-424.255561,-424.301324,36.036,-2012.0912932661,-2024.60131269,-2036.456212718,-1871.1797547531 -gdb_55688,CC(=O)OC1(COC1)C,3.1609,1.08211,1.06657,2.3565,71.67,-0.2523,0.0077,0.2601,1245.982,0.156489,-460.183254,-460.173623,-460.172679,-460.218378,34.217,-1823.6384178951,-1834.481145906,-1845.150053924,-1695.91209849 -gdb_55689,CC1(CCC1)CC(=O)N,2.86567,1.11173,0.97983,3.3321,82.27,-0.2395,0.0308,0.2703,1317.4253,0.193519,-404.382099,-404.372031,-404.371087,-404.417488,37.428,-2072.477739354,-2085.712531673,-2098.160427706,-1925.065207601 -gdb_55690,CC1(CC(N)=O)CCO1,3.0572,1.12113,1.02033,3.9162,75.15,-0.2349,0.0333,0.2682,1251.1163,0.170288,-440.31402,-440.304568,-440.303624,-440.34872,35.173,-1893.4243212941,-1905.2679261601,-1916.5298301831,-1758.6943739401 -gdb_55691,CC1(COC1)CC(=O)N,3.27584,0.99689,0.97577,4.6652,74.94,-0.2381,0.0237,0.2618,1310.4376,0.169499,-440.302681,-440.292733,-440.291789,-440.338489,35.714,-1886.3089967431,-1897.841357145,-1909.103261168,-1752.274329361 -gdb_55692,CC1(CC([O-])=O)CC[NH2+]1,2.9752,1.13705,1.0266,6.2311,74.94,-0.2461,0.0266,0.2728,1242.612,0.171218,-440.311588,-440.302589,-440.301645,-440.34591,33.601,-1891.898219406,-1904.0260858491,-1915.2879898721,-1756.93107365 -gdb_55693,CC1(CC([O-])=O)C[NH2+]C1,3.53305,1.03599,0.99557,5.4257,74.35,-0.253,0.0193,0.2723,1273.1529,0.171588,-440.329282,-440.320133,-440.319189,-440.363137,34.399,-1903.0013636521,-1915.035103745,-1926.297007768,-1767.741171193 -gdb_55694,CC1(CCC1)NC(=O)N,3.21416,1.03369,0.99623,3.3203,79.16,-0.2396,0.0574,0.297,1318.2879,0.182659,-420.444537,-420.434909,-420.433965,-420.478872,36.777,-1963.0539749521,-1975.6756909781,-1987.530591006,-1821.3574226801 -gdb_55695,CC1(CCC1)OC(=O)N,3.24033,1.08029,1.0559,2.2436,75.31,-0.2602,0.0582,0.3185,1258.5707,0.170073,-440.330813,-440.321406,-440.320462,-440.364881,35.626,-1903.9620799311,-1915.8339227021,-1927.0958267251,-1768.8355468891 -gdb_55696,CC1(COC1)NC(=O)N,3.16673,1.05642,1.02065,3.9235,71.81,-0.2478,0.047,0.2948,1258.4114,0.158802,-456.362607,-456.353121,-456.352177,-456.397262,34.96,-1775.3089297331,-1786.2420190401,-1796.910927058,-1646.928118441 -gdb_55697,CC1(COC1)OC(=O)N,3.23002,1.09245,1.08112,3.0374,68.01,-0.2492,0.0485,0.2977,1203.6347,0.146263,-476.248098,-476.23885,-476.237906,-476.282313,33.823,-1715.7244401471,-1725.918323852,-1735.994235865,-1593.805089028 -gdb_55698,C1CC(C1)(CC(=O)N)O,2.7822,1.18075,0.99878,4.1086,74.88,-0.2336,0.0355,0.269,1253.3013,0.170501,-440.315024,-440.305678,-440.304733,-440.349707,35.63,-1894.05434033,-1905.96446115,-1917.225737664,-1759.3137253231 -gdb_55699,C1C(CO1)(CC(=O)N)O,3.07216,1.11045,0.97588,4.6261,68.13,-0.2449,0.0082,0.2531,1240.3821,0.146773,-476.236209,-476.227069,-476.226125,-476.270949,33.509,-1708.263985646,-1718.525640323,-1728.6015523361,-1586.674076752 -gdb_55700,[NH3+]C1(CC([O-])=O)CCC1,2.84304,1.14787,1.00119,6.28,74.78,-0.2455,0.028,0.2735,1255.5231,0.171781,-440.315969,-440.307201,-440.306257,-440.349627,33.736,-1894.647336335,-1906.9201573571,-1918.1820613801,-1759.2635246031 -gdb_55701,NC1(CC([O-])=O)C[NH2+]C1,3.50078,1.07166,1.02677,13.7959,75.58,-0.1658,-0.0066,0.1592,1220.3581,0.160601,-456.294492,-456.285624,-456.28468,-456.328902,33.561,-1732.566154198,-1743.887044067,-1754.555952085,-1604.031603201 -gdb_55702,[NH3+]C1(CC([O-])=O)COC1,3.00931,1.10899,0.98653,5.7708,67.72,-0.2542,0.0173,0.2715,1228.8072,0.147779,-476.231802,-476.2231,-476.222156,-476.266011,32.016,-1705.4985534831,-1716.035057102,-1726.1109691151,-1583.5754373101 -gdb_55703,OC1(CC([O-])=O)C[NH2+]C1,3.71531,1.02935,0.96798,11.2129,70.41,-0.2111,0.0048,0.2158,1246.3057,0.147141,-476.190432,-476.182187,-476.181243,-476.223749,31.336,-1679.5385061531,-1690.361781385,-1700.437693398,-1557.055651952 -gdb_55704,CC(=N)OC1(CC1)C#C,2.46373,1.29192,1.0656,1.4417,79.68,-0.2424,0.0277,0.2701,1221.8592,0.144347,-401.905743,-401.896155,-401.895211,-401.940383,35.342,-1774.245301978,-1784.227087641,-1794.302999654,-1653.104689528 -gdb_55705,CC(=N)OC1(CC1)C#N,2.50696,1.30393,1.07392,4.6622,74.5,-0.2774,0.0119,0.2893,1192.2547,0.134109,-418.012659,-418.003439,-418.002495,-418.047134,33.2,-1692.731882878,-1702.0554116,-1711.538327608,-1577.86510541 -gdb_55706,CC(=O)CC1(CC1)C#C,2.21824,1.36822,0.98649,2.1714,82.04,-0.2366,-0.0133,0.2233,1251.8976,0.155797,-385.866229,-385.856356,-385.855412,-385.901677,36.196,-1898.054082696,-1908.746208547,-1919.415116565,-1771.043123551 -gdb_55707,CC(=O)CC1(CC1)C#N,2.25166,1.37072,0.99662,2.804,76.61,-0.2523,-0.0269,0.2254,1224.4467,0.145674,-401.973853,-401.96436,-401.963416,-402.009053,33.971,-1816.9849399681,-1827.026338986,-1837.102250999,-1696.195732558 -gdb_55708,CC(=O)CC1(CN1)C#C,3.1048,1.0691,0.87309,3.6895,78.9,-0.2386,-0.0309,0.2077,1341.3906,0.144562,-401.905418,-401.895728,-401.894784,-401.940874,35.138,-1774.0413615531,-1783.9591412981,-1794.035053311,-1653.412796447 -gdb_55709,CC(=O)CC1(CN1)C#N,3.12933,1.07206,0.87092,5.1599,73.45,-0.261,-0.0445,0.2165,1316.39,0.134273,-418.012362,-418.003031,-418.002087,-418.047426,33.058,-1692.5455127051,-1701.7993879281,-1711.282303936,-1578.0483380381 -gdb_55710,CC(=O)CC1(CO1)C#C,2.32815,1.2681,1.05849,2.455,74.54,-0.244,-0.0155,0.2285,1200.8243,0.131461,-421.786204,-421.776533,-421.775589,-421.821653,34.555,-1711.5044421221,-1720.545591794,-1730.0285078021,-1597.6090485861 -gdb_55711,CC(=O)CC1(CO1)C#N,2.39575,1.23822,1.05544,4.2002,69.59,-0.2582,-0.0298,0.2284,1186.4836,0.121002,-437.889139,-437.87981,-437.878866,-437.924381,32.591,-1627.4929096931,-1635.8594871901,-1644.749407193,-1519.844995761 -gdb_55712,CC(=O)NC1(CC1)C#C,2.50036,1.18863,1.01525,3.2196,79.37,-0.2423,0.0226,0.2649,1268.4132,0.144687,-401.933423,-401.923543,-401.922599,-401.969139,35.722,-1791.614751098,-1801.413304133,-1811.489216146,-1671.149338332 -gdb_55713,CC(=O)NC1(CC1)C#N,2.54208,1.19117,1.0234,5.0652,74.05,-0.259,0.0062,0.2651,1240.272,0.134468,-418.040408,-418.030908,-418.029964,-418.075865,33.572,-1710.1446301191,-1719.2924563211,-1728.775372329,-1595.8940664891 -gdb_55714,CC(=O)OC1(CC1)C#C,2.48802,1.30655,1.06914,1.778,75.38,-0.2491,0.0117,0.2608,1199.7095,0.131881,-421.811016,-421.801408,-421.800464,-421.846234,34.477,-1727.0741954301,-1736.154878169,-1745.637794177,-1613.033847315 -gdb_55715,CC(=O)OC1(CC1)C#N,2.53621,1.31276,1.07648,4.7504,70.25,-0.2832,-0.005,0.2782,1172.177,0.121601,-437.91647,-437.90723,-437.906286,-437.951448,32.366,-1644.6433581721,-1653.06578397,-1661.955703973,-1536.8297818641 -gdb_55716,C#CC1(CC1)CC(=O)N,2.31518,1.36742,0.98144,3.1141,78.52,-0.2378,0.026,0.2638,1220.7879,0.145994,-401.9396,-401.930123,-401.929179,-401.974629,35.393,-1795.490874191,-1805.542313353,-1815.618225366,-1674.594362742 -gdb_55717,C1CC1(CC(=O)N)C#N,2.30458,1.40207,1.00407,1.6972,72.96,-0.2523,0.0118,0.2641,1184.533,0.135825,-418.047313,-418.038173,-418.037229,-418.08212,33.26,-1714.477579764,-1723.851309206,-1733.334225214,-1599.819135284 -gdb_55718,NC(=O)CC1(CN1)C#C,2.28869,1.43661,1.01398,3.0515,74.81,-0.2452,0.016,0.2613,1177.0758,0.134888,-417.977633,-417.968374,-417.96743,-418.012363,34.265,-1670.7527526441,-1680.051808515,-1689.534724523,-1556.045989971 -gdb_55719,NC(=O)CC1(CN1)C#N,3.2388,1.0853,0.9068,6.3125,69.97,-0.2583,-0.0033,0.255,1253.4967,0.124441,-434.085687,-434.076664,-434.07572,-434.120124,32.458,-1589.9534387861,-1598.511406528,-1607.401326531,-1481.440189943 -gdb_55720,NC(=O)CC1(CO1)C#C,2.37086,1.31334,1.04648,3.1308,70.96,-0.2432,0.009,0.2522,1173.0758,0.121815,-437.860517,-437.851294,-437.85035,-437.895137,33.79,-1609.5323470951,-1617.965440546,-1626.855360549,-1501.494122565 -gdb_55721,NC(=O)CC1(CO1)C#N,2.44243,1.28153,1.04856,5.0347,66.05,-0.2574,-0.0123,0.2452,1156.3877,0.111266,-453.963313,-453.954345,-453.9534,-453.997979,31.917,-1525.4335909151,-1533.1375189081,-1541.433815397,-1423.801605766 -gdb_55722,C#CC1(CC1)NC(=O)N,2.51103,1.2268,1.03864,3.4707,75.49,-0.2439,0.0395,0.2834,1217.3309,0.134668,-417.99552,-417.986194,-417.98525,-418.029906,35.018,-1681.977006127,-1691.234018895,-1700.716934903,-1567.054380358 -gdb_55723,C1CC1(C#N)NC(=O)N,2.56427,1.21002,1.03409,4.6663,70.35,-0.2625,0.0189,0.2814,1199.5883,0.124073,-434.102647,-434.0935,-434.092556,-434.137236,33.246,-1600.595991426,-1609.076148052,-1617.966068055,-1492.178123951 -gdb_55724,C#CC1(CC1)OC(=O)N,2.51686,1.32081,1.08565,2.2295,71.59,-0.2467,0.0332,0.2799,1159.5646,0.121784,-437.875444,-437.866279,-437.865334,-437.909633,33.998,-1618.899173938,-1627.368662911,-1636.257955405,-1510.590493029 -gdb_55725,C1CC1(C#N)OC(=O)N,2.56434,1.3274,1.09421,4.8921,66.46,-0.2825,0.0147,0.2972,1131.5462,0.11148,-453.981374,-453.97255,-453.971606,-454.015421,31.91,-1536.7670309641,-1544.561320253,-1552.858244251,-1434.746617744 -gdb_55726,CC(=N)OC1(CC1)C=O,2.40085,1.36985,1.12931,2.561,74.52,-0.2458,-0.0156,0.2302,1172.8894,0.144718,-439.090167,-439.08076,-439.079815,-439.124753,33.959,-1753.2971690311,-1763.391906314,-1773.467190818,-1631.866647423 -gdb_55727,CC(=O)CC1(CC1)C=O,2.44052,1.30442,1.04713,2.9682,77,-0.2402,-0.022,0.2181,1223.7696,0.156112,-423.051903,-423.042206,-423.041262,-423.087535,34.792,-1877.8903359991,-1888.6922759251,-1899.361183943,-1750.7388148381 -gdb_55728,CC(=O)CC1(CN1)C=O,2.21715,1.44763,1.01555,2.5199,73.13,-0.2514,-0.0345,0.2169,1198.5636,0.144996,-439.09064,-439.081174,-439.08023,-439.12568,33.786,-1753.5939807881,-1763.6516950401,-1773.727607053,-1632.4483482661 -gdb_55729,CC(=O)CC1(CO1)C=O,2.45995,1.27522,1.03959,3.9855,69.85,-0.254,-0.0308,0.2232,1210.7541,0.131385,-458.969829,-458.960186,-458.959242,-459.005321,33.463,-1690.0549294841,-1699.1130218991,-1708.595937907,-1575.9304951631 -gdb_55730,CC(=O)NC1(CC1)C=O,2.99725,1.08073,0.96884,4.8005,73.82,-0.2443,-0.0246,0.2197,1288.206,0.144779,-439.118733,-439.108845,-439.107901,-439.155097,34.52,-1771.2225911251,-1781.015496579,-1791.091408592,-1650.907780519 -gdb_55731,CC(=O)OC1(CC1)C=O,2.4438,1.38593,1.13461,3.2856,70.32,-0.2571,-0.024,0.2331,1149.3284,0.132322,-458.99526,-458.985891,-458.984947,-459.030058,33.085,-1706.0131108631,-1715.243140744,-1724.726056752,-1591.453185296 -gdb_55732,C1CC1(CC(=O)N)C=O,2.89898,1.14035,0.93644,6.1094,73.4,-0.2397,-0.009,0.2307,1269.45,0.14561,-439.121735,-439.112027,-439.111083,-439.157235,34.594,-1773.106373143,-1783.0122302171,-1793.08814223,-1652.249394761 -gdb_55733,NC(=O)CC1(CN1)C=O,2.22917,1.52773,1.04534,2.0749,69.38,-0.2496,-0.0405,0.2091,1141.5414,0.135598,-455.165428,-455.156487,-455.155543,-455.199541,32.719,-1651.9199525361,-1661.41792876,-1670.900844768,-1536.5699931381 -gdb_55734,NC(=O)CC1(CO1)C=O,2.47103,1.30667,1.05823,4.6378,66.28,-0.2517,-0.0258,0.2259,1163.6363,0.121187,-475.040687,-475.031202,-475.030258,-475.075943,33.144,-1585.914790862,-1594.1828494461,-1603.072769449,-1478.019638384 -gdb_55735,C1CC1(C=O)NC(=O)N,3.11068,1.05764,0.97738,4.9781,69.94,-0.2426,-0.0232,0.2194,1256.5634,0.134395,-455.180505,-455.170986,-455.170042,-455.215961,34.174,-1661.380905729,-1670.516181751,-1679.999097759,-1546.873690918 -gdb_55736,C1CC1(C=O)OC(=O)N,2.46532,1.40876,1.15269,2.8162,66.62,-0.2541,-0.0214,0.2328,1109.2936,0.122275,-475.059957,-475.051029,-475.050085,-475.093968,32.505,-1598.006889292,-1606.624470389,-1615.514390392,-1489.330488109 -gdb_55737,CC(=N)OC12CC(C1)C2,3.89041,1.11472,1.01481,1.223,80.96,-0.2568,0.03,0.2868,1257.1633,0.171165,-403.114184,-403.105726,-403.104782,-403.147736,32.423,-1904.701285533,-1917.169261854,-1928.431165877,-1769.506981519 -gdb_55738,CC(=N)OC12CN(C1)C2,4.03654,1.1041,1.00595,2.9301,77.2,-0.2389,0.0237,0.2626,1242.5567,0.159588,-419.140605,-419.132229,-419.131285,-419.174225,31.583,-1772.676529478,-1784.306781284,-1794.975689302,-1643.902270043 -gdb_55739,CC(=O)CC12CC(C1)C2,3.90344,1.01836,0.93877,2.493,83.51,-0.242,-0.0103,0.2317,1344.1589,0.181641,-387.067577,-387.058645,-387.057701,-387.102518,33.54,-2024.0591449141,-2037.118862222,-2048.97376225,-1883.359076934 -gdb_55740,CC(=O)CC12CC(C1)O2,3.3769,1.13563,1.06878,2.3611,76.3,-0.2403,-0.0125,0.2278,1206.5168,0.157297,-422.981692,-422.972999,-422.972055,-423.0161,32.457,-1833.8323016001,-1845.2642605621,-1855.93316858,-1705.912709423 -gdb_55741,CC(=O)CC12CN(C1)C2,4.05342,1.01038,0.9317,3.9012,79.51,-0.2233,-0.0172,0.2061,1328.3385,0.170038,-403.091079,-403.082231,-403.081287,-403.126136,32.722,-1890.202690088,-1902.425937899,-1913.687841922,-1755.952787119 -gdb_55742,CC(=O)NC12CC(C1)C2,3.96785,1.05923,0.97255,3.3024,80.89,-0.2412,0.0312,0.2723,1294.2992,0.170925,-403.138757,-403.129808,-403.128864,-403.173843,33.134,-1920.12106419,-1932.280933592,-1943.542837615,-1785.889358982 -gdb_55743,CC(=O)NC12CN(C1)C2,4.11879,1.04925,0.96401,4.0703,76.95,-0.2357,0.0236,0.2592,1279.7619,0.159235,-419.163326,-419.154425,-419.153481,-419.198787,32.318,-1786.934161467,-1798.2349710481,-1808.903879066,-1659.315146101 -gdb_55744,CC(=O)OC12CC(C1)C2,3.97794,1.11993,1.02503,1.5644,76.57,-0.2662,0.0136,0.2799,1231.794,0.158699,-423.019486,-423.011032,-423.010088,-423.053418,31.574,-1857.548376746,-1869.130310359,-1879.799218377,-1729.330090285 -gdb_55745,CC(=O)OC12CN(C1)C2,4.12799,1.10818,1.01508,2.4424,72.87,-0.2468,0.0072,0.254,1218.2721,0.147107,-439.045231,-439.036859,-439.035915,-439.079232,30.741,-1725.0994246071,-1735.843633705,-1745.919545718,-1603.301810234 -gdb_55746,NC(=O)CC12CC(C1)C2,3.94311,1.03979,0.95413,3.4617,79.91,-0.2444,0.0325,0.2769,1292.0314,0.171245,-403.138883,-403.12998,-403.129036,-403.174389,33.315,-1920.200130324,-1932.38886514,-1943.650769163,-1786.231978896 -gdb_55747,NC(=O)CC12CC(C1)O2,3.86358,1.10396,1.016,3.6642,72.7,-0.2395,0.0362,0.2757,1198.5804,0.147631,-439.057378,-439.049193,-439.048248,-439.090656,31.612,-1732.7217764301,-1743.583329711,-1753.658614215,-1610.4704730501 -gdb_55748,NC(=O)CC12CN(C1)C2,4.0972,1.03237,0.94727,5.0541,75.97,-0.2214,0.0264,0.2478,1275.3577,0.15955,-419.162742,-419.153797,-419.152852,-419.199501,32.515,-1786.567696211,-1797.840895396,-1808.509175905,-1659.763187527 -gdb_55749,NC(=O)NC12CC(C1)C2,4.02606,1.07699,0.98671,3.366,76.92,-0.2414,0.0548,0.2962,1247.0086,0.160959,-419.200416,-419.192106,-419.191162,-419.233808,32.375,-1810.208470277,-1821.880137677,-1832.549045695,-1681.29113879 -gdb_55750,NC(=O)NC12CN(C1)C2,4.18174,1.06767,0.97883,4.4677,73.16,-0.2367,0.0483,0.285,1231.4397,0.149385,-435.225219,-435.217002,-435.216058,-435.258705,31.519,-1677.16840466,-1688.009250144,-1698.085162157,-1554.687432986 -gdb_55751,NC(=O)OC12CC(C1)C2,4.0435,1.13722,1.03754,2.1817,72.8,-0.2657,0.0544,0.3202,1187.8095,0.148462,-439.084122,-439.07604,-439.075095,-439.117204,31.189,-1749.503877126,-1760.430063834,-1770.505348338,-1627.129581982 -gdb_55752,NC(=O)OC12CN(C1)C2,4.19629,1.12713,1.02889,3.4461,69.16,-0.2455,0.0491,0.2945,1172.6088,0.136835,-455.110185,-455.102147,-455.101203,-455.143405,30.4,-1617.254472849,-1627.3190897,-1636.802005708,-1501.344147914 -gdb_55753,[O-]C(=O)CC12CC(C1)[NH2+]2,3.90951,1.11553,1.02653,5.993,72.75,-0.2528,0.0257,0.2785,1184.2361,0.149098,-439.059398,-439.051822,-439.050878,-439.091897,29.487,-1733.9893446101,-1745.233050872,-1755.308962885,-1611.2492117191 -gdb_55754,CC(=N)OC12CC1CC2,3.84194,1.04411,1.00803,1.4559,80.77,-0.2464,0.0314,0.2778,1295.3827,0.17019,-403.129441,-403.120486,-403.119542,-403.16365,33.552,-1914.275190346,-1926.431294694,-1937.693198717,-1779.493159745 -gdb_55755,CC(=N)OC12CC1OC2,3.98495,1.05103,0.99616,3.1275,73.34,-0.2344,0.0217,0.2561,1252.531,0.146017,-439.040667,-439.031936,-439.030992,-439.074904,32.036,-1722.235473531,-1732.754406898,-1742.830318911,-1600.585951282 -gdb_55756,CC(=O)CC12CC1CC2,3.31827,1.07041,0.93386,2.6007,83.25,-0.231,-0.0087,0.2224,1332.3435,0.181298,-387.086014,-387.076708,-387.075764,-387.121352,34.447,-2035.628528347,-2048.453557289,-2060.308457317,-1895.17758144 -gdb_55757,CC(=O)CC12CC1CO2,3.40912,1.12291,0.96358,2.8581,76.46,-0.2326,-0.0098,0.2228,1260.4192,0.157179,-423.003903,-422.994881,-422.993937,-423.038894,32.955,-1847.7699039991,-1858.9954125001,-1869.664320518,-1720.2161495691 -gdb_55758,CC(=O)CC12CC1OC2,3.98827,0.96976,0.89852,3.6974,75.64,-0.2289,-0.016,0.2128,1348.8725,0.156884,-423.00073,-422.991643,-422.990699,-423.035744,33.022,-1845.778817942,-1856.9635383581,-1867.632446376,-1718.2394962191 -gdb_55759,CC(=O)CC12CCC1N2,3.42085,1.08868,0.95038,2.1212,79.82,-0.2333,-0.0084,0.2249,1298.0982,0.170187,-403.13158,-403.122526,-403.121582,-403.16634,33.472,-1915.6174320971,-1927.711413054,-1938.973317077,-1781.181158955 -gdb_55760,CC(=O)CC12CCC1O2,3.4682,1.09307,0.96257,2.4939,76.11,-0.2385,-0.0137,0.2248,1274.2734,0.157033,-423.012577,-423.003521,-423.002576,-423.047595,33.059,-1853.2129170651,-1864.41709026,-1875.085370769,-1725.6761053781 -gdb_55761,CC(=O)CC12CN1CC2,3.44114,1.07611,0.93488,1.7189,79.19,-0.2352,-0.0159,0.2193,1310.1788,0.169699,-403.124483,-403.115325,-403.114381,-403.159902,33.538,-1911.1640007241,-1923.192720745,-1934.454624768,-1777.141256013 -gdb_55762,CC(=O)NC12CC1CC2,4.00927,0.97983,0.92671,3.4756,80.98,-0.2333,0.0326,0.2659,1358.5494,0.170366,-403.156152,-403.14689,-403.145946,-403.191574,33.968,-1931.036583245,-1943.00004233,-1954.261946353,-1797.015721061 -gdb_55763,CC(=O)NC12CC1OC2,4.18644,0.97004,0.92067,3.4479,73.22,-0.2299,0.023,0.2529,1317.9248,0.146067,-439.068036,-439.058949,-439.058005,-439.10402,32.514,-1739.4097673521,-1749.705307515,-1759.781219528,-1618.856503326 -gdb_55764,CC(=O)OC12CC1CC2,3.918,1.04777,1.00907,1.8316,76.36,-0.2535,0.0148,0.2683,1274.4909,0.157753,-423.034384,-423.025423,-423.024478,-423.069145,32.686,-1866.897005828,-1878.160792378,-1888.829072887,-1739.198924328 -gdb_55765,CC(=O)OC12CC1OC2,4.04911,1.05927,0.9942,2.5565,69.08,-0.2422,0.0044,0.2466,1232.0439,0.13355,-458.944863,-458.93613,-458.935186,-458.97966,31.176,-1674.3885397901,-1684.017665395,-1693.500581403,-1559.827986714 -gdb_55766,NC(=O)CC12CC1CC2,3.72688,0.97207,0.94432,3.5958,79.22,-0.2323,0.0372,0.2695,1326.6913,0.170947,-403.158963,-403.149813,-403.148869,-403.193789,34.204,-1932.8005110441,-1944.834251137,-1956.09615516,-1798.405653496 -gdb_55767,NC(=O)CC12CC1CO2,3.77907,1.08364,0.96041,3.7893,72.61,-0.2341,0.0377,0.2718,1240.1978,0.14742,-439.078897,-439.070306,-439.069362,-439.113044,32.254,-1746.225142601,-1756.831927228,-1766.907839241,-1624.5191445421 -gdb_55768,NC(=O)CC12CC1OC2,3.8823,0.96299,0.93488,2.8158,71.76,-0.2344,0.0287,0.2632,1288.7597,0.14686,-439.071323,-439.062489,-439.061545,-439.105901,32.622,-1741.4723894351,-1751.9266893751,-1762.002601388,-1620.036847755 -gdb_55769,NC(=O)CC12CCC1N2,3.73871,1.04286,0.9378,3.6823,75.88,-0.2331,0.0341,0.2672,1285.0969,0.160385,-419.205936,-419.197281,-419.196337,-419.240105,32.73,-1813.672319957,-1825.127496752,-1835.79640477,-1685.242562963 -gdb_55770,NC(=O)CC12CCC1O2,3.86359,1.03961,0.95901,3.2053,72.21,-0.2389,0.03,0.269,1258.9889,0.147148,-439.087235,-439.078551,-439.077607,-439.121574,32.458,-1751.4573126431,-1762.005738933,-1772.081650946,-1629.871796312 -gdb_55771,NC(=O)NC12CC1CC2,4.12149,0.99162,0.92646,3.7347,77.13,-0.2311,0.0545,0.2856,1319.193,0.160076,-419.217612,-419.208765,-419.20782,-419.251771,33.598,-1820.999115041,-1832.333810108,-1843.002090617,-1692.563082957 -gdb_55772,NC(=O)NC12CC1OC2,4.30671,0.98307,0.92162,3.9382,69.42,-0.227,0.0475,0.2746,1276.9874,0.135841,-455.129731,-455.121116,-455.120172,-455.163723,32.122,-1629.519763763,-1639.222307921,-1648.705223929,-1514.093875776 -gdb_55773,NC(=O)OC12CC1CC2,4.0066,1.05789,1.02093,2.4832,72.53,-0.252,0.0553,0.3074,1232.0451,0.147653,-439.098708,-439.090174,-439.08923,-439.13242,32.238,-1758.6567234,-1769.29927604,-1779.375188053,-1636.677758926 -gdb_55774,NC(=O)OC12CC1OC2,4.14476,1.06851,1.00758,3.4512,65.21,-0.2392,0.0464,0.2856,1188.8154,0.123366,-475.009511,-475.001157,-475.000212,-475.043351,30.799,-1566.351570278,-1575.329341541,-1584.218634035,-1457.567865056 -gdb_55775,[O-]C(=O)CC12CC1C[NH2+]2,3.67521,1.10551,0.94389,5.5089,72.69,-0.2494,0.0226,0.272,1239.4092,0.14898,-439.079629,-439.071679,-439.070735,-439.112721,30.345,-1746.6844791891,-1757.693497085,-1767.769409098,-1624.316459135 -gdb_55776,[O-]C(=O)CC12CC1[NH2+]C2,4.12802,1.05223,0.95121,5.4307,72.14,-0.2537,0.0191,0.2727,1245.2724,0.148852,-439.109753,-439.101523,-439.100578,-439.142883,31.284,-1765.5875603051,-1776.420875681,-1786.496160185,-1643.243385593 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-gdb_55781,CC(=O)NC1=CCOC1,4.54511,0.91119,0.77,3.3511,77.38,-0.2151,-0.0015,0.2135,1454.5247,0.146843,-439.12335,-439.11399,-439.113046,-439.160204,32.377,-1774.1198001781,-1784.2440303841,-1794.319942397,-1654.1124689821 -gdb_55782,CC(=O)NC1=NCCN1,4.51397,0.98898,0.82761,1.2729,76.87,-0.208,-0.0049,0.2032,1384.6264,0.149265,-435.327533,-435.318637,-435.317692,-435.362477,31.759,-1741.371360486,-1751.7861273591,-1761.861411863,-1619.8052969341 -gdb_55783,CC(=O)NC1=NCCO1,4.55513,0.95832,0.80369,4.2266,72.7,-0.2355,-0.0007,0.2348,1405.4752,0.136008,-455.196251,-455.187101,-455.186156,-455.232161,31.139,-1671.261662443,-1680.628489286,-1690.110777785,-1557.0393367181 -gdb_55784,C1CC=C(C1)CC(=O)N,3.73238,0.89715,0.88211,3.6847,82.04,-0.2293,0.0155,0.2448,1411.3379,0.171804,-403.206799,-403.197531,-403.196587,-403.241883,34.03,-1962.818031568,-1974.777725599,-1986.039629622,-1828.585071342 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-gdb_55789,C1COC(=N1)NC(=O)N,4.66499,0.96583,0.81549,4.2953,68.7,-0.2316,0.0209,0.2525,1358.7509,0.12594,-471.258382,-471.249736,-471.248792,-471.293093,30.552,-1561.645252778,-1570.439163904,-1579.329083907,-1453.047917729 -gdb_55790,[O-]C(=O)CC1=CC[NH2+]C1,3.91075,0.91396,0.90005,5.0224,75.13,-0.2252,-0.004,0.2212,1347.7258,0.148498,-439.119944,-439.111359,-439.110415,-439.154368,31.288,-1771.982504524,-1782.593054205,-1792.668966218,-1650.450326458 -gdb_55791,[O-]C(=O)CC1=[NH+]CCN1,2.65337,0.90864,0.83042,2.3833,71.75,-0.1825,0.0419,0.2244,1430.9132,0.13476,-455.204167,-455.194151,-455.193207,-455.242235,33.526,-1676.229023687,-1685.0524277361,-1694.535343744,-1563.360862384 -gdb_55792,CC(=N)OC1C2CC1C2,4.12567,1.03839,0.95039,1.2416,81.13,-0.2565,0.0327,0.2892,1315.9655,0.171499,-403.110179,-403.101755,-403.10081,-403.143951,31.962,-1902.188111988,-1914.677423615,-1925.938700129,-1767.131859954 -gdb_55793,CC(=N)OC1C2CC1O2,4.23784,1.01482,0.93355,1.926,73.35,-0.2531,0.0241,0.2771,1289.5215,0.146563,-439.017263,-439.008947,-439.008003,-439.050933,31.015,-1707.5492528951,-1718.328602497,-1728.40451451,-1585.543933043 -gdb_55794,CC(=O)CC1C2CC1C2,4.13231,0.92962,0.86591,2.472,83.59,-0.2418,-0.0081,0.2337,1426.7078,0.181885,-387.06076,-387.051873,-387.050929,-387.09586,33.164,-2019.7814160611,-2032.869371274,-2044.724271302,-1879.181122012 -gdb_55795,CC(=O)CC1C2CC1O2,4.29392,0.92791,0.87219,3.9333,75.89,-0.2333,-0.0161,0.2171,1379.8932,0.157266,-422.972005,-422.963253,-422.962309,-423.006936,32.146,-1827.7536219171,-1839.148557848,-1849.817465866,-1700.1622169471 -gdb_55796,CC(=O)CC1C2CN1C2,4.27546,0.92969,0.86143,1.8878,80.05,-0.2278,-0.014,0.2138,1408.5107,0.170258,-403.085292,-403.076473,-403.075529,-403.120704,32.383,-1886.571295505,-1898.8127410771,-1910.0746451,-1752.544158231 -gdb_55797,CC(=O)CN1C2CC1C2,3.7911,1.00019,0.9057,3.0156,80.69,-0.2259,-0.0074,0.2185,1343.7139,0.169615,-403.085515,-403.076727,-403.075783,-403.12048,32.688,-1886.711230012,-1898.972128363,-1910.234032386,-1752.403596215 -gdb_55798,CC(=O)NC1C2CC1C2,4.24851,0.92791,0.84113,3.4438,82.45,-0.2402,0.0343,0.2745,1428.9816,0.171337,-403.133389,-403.124502,-403.123558,-403.170006,32.622,-1916.752595878,-1928.951370838,-1940.213274861,-1783.481606949 -gdb_55799,CC(=O)NC1C2CC1O2,4.38934,0.91466,0.82871,4.4685,74.67,-0.2469,0.0244,0.2713,1401.1516,0.146484,-439.043057,-439.03429,-439.033345,-439.078659,31.673,-1723.735220041,-1734.2315630841,-1744.306847588,-1602.9422475771 -gdb_55800,CC(=O)OC1C2CC1C2,4.20738,1.03474,0.95023,1.7958,76.74,-0.2664,0.0164,0.2828,1297.9066,0.158921,-423.015064,-423.006583,-423.005638,-423.049653,31.156,-1854.7735319481,-1866.338522818,-1877.006803327,-1726.9675189 -gdb_55801,CC(=O)OC1C2CC1O2,4.33409,1.02994,0.95277,2.8983,69.13,-0.2487,0.0067,0.2555,1256.5429,0.134098,-458.924272,-458.915881,-458.914937,-458.958823,30.188,-1661.4675019711,-1671.311235654,-1680.794151662,-1546.752581681 -gdb_55802,NC(=O)CC1C2CC1C2,3.99498,0.94493,0.87257,3.3599,79.96,-0.2435,0.0348,0.2783,1382.6789,0.171792,-403.131639,-403.122874,-403.12193,-403.167389,32.793,-1915.654455128,-1927.929786186,-1939.191690209,-1781.839415896 -gdb_55803,NC(=O)CC1C2CC1O2,4.30651,0.95694,0.90312,4.6812,72.55,-0.231,0.0265,0.2575,1311.2535,0.147119,-439.043559,-439.034884,-439.03394,-439.078687,31.779,-1724.0502295591,-1734.60430343,-1744.680215443,-1602.9598178291 -gdb_55804,NC(=O)CC1C2CN1C2,4.19729,1.0088,0.93634,4.2643,76.88,-0.2342,0.0409,0.2751,1281.9061,0.161391,-419.160963,-419.152974,-419.15203,-419.194194,31.059,-1785.4513577,-1797.324455489,-1807.993363507,-1656.432997264 -gdb_55805,NC(=O)CN1C2CC1C2,4.11601,0.9963,0.90371,3.9727,77.26,-0.2279,0.042,0.2699,1313.7097,0.159992,-419.161914,-419.153585,-419.152641,-419.195745,31.916,-1786.048118759,-1797.707863488,-1808.376771506,-1657.406263723 -gdb_55806,NC(=O)NC1C2CC1C2,4.3509,0.93725,0.84982,3.5185,78.12,-0.2371,0.058,0.2951,1384.2195,0.161209,-419.194779,-419.186437,-419.185492,-419.228939,32.1,-1806.671202044,-1818.322789156,-1828.991069665,-1678.235797469 -gdb_55807,NC(=O)NC1C2CC1O2,4.50303,0.92437,0.83837,4.8241,70.51,-0.2457,0.0502,0.2959,1355.2668,0.136308,-455.104782,-455.09652,-455.095576,-455.138859,31.153,-1613.864041722,-1623.788096557,-1633.271012565,-1498.491492 -gdb_55808,NC(=O)OC1C2CC1C2,4.30064,1.04794,0.96169,2.3063,72.9,-0.266,0.0567,0.3227,1254.0806,0.14882,-439.0794,-439.071348,-439.070404,-439.112902,30.711,-1746.5407796281,-1757.485791606,-1767.561703619,-1624.430038264 -gdb_55809,NC(=O)OC1C2CC1O2,4.4279,1.04698,0.9693,3.7479,65.28,-0.2453,0.048,0.2933,1208.4116,0.123917,-474.988899,-474.980886,-474.979942,-475.02262,29.782,-1553.4173547701,-1562.609106602,-1571.499026605,-1444.558975977 -gdb_55810,[O-]C(=O)CC1C2CC1[NH2+]2,3.6578,1.20304,1.04304,4.1112,71.47,-0.2474,0.0157,0.2631,1161.4382,0.149469,-439.116388,-439.108552,-439.107608,-439.149187,30.079,-1769.75108252,-1780.831636442,-1790.907548455,-1647.199202329 -gdb_55811,[O-]C(=O)CC1C2C[NH+]1C2,4.24248,1.0468,0.97071,6.1995,72.98,-0.2533,0.0245,0.2778,1229.407,0.149432,-439.04087,-439.033393,-439.032448,-439.073476,28.953,-1722.3628578581,-1733.668687511,-1743.743972015,-1599.6898684301 -gdb_55812,[O-]C(=O)C[NH+]1C2CC1C2,4.29987,0.98854,0.89464,5.924,73.48,-0.2453,0.0261,0.2714,1299.4768,0.148299,-439.043336,-439.035591,-439.034647,-439.076774,29.509,-1723.910295052,-1735.047952293,-1745.123864306,-1601.759393112 -gdb_55813,CC(=N)OC1C2CCC12,3.48091,1.08383,1.00025,1.149,80.33,-0.2467,0.0337,0.2804,1288.9701,0.170844,-403.127763,-403.118891,-403.117946,-403.162294,32.933,-1913.222230244,-1925.430417839,-1936.691694353,-1778.642257541 -gdb_55814,CC(=N)OC1C2COC12,3.50148,1.13213,1.07532,3.1776,72.65,-0.2432,0.0324,0.2757,1200.2761,0.146725,-439.037416,-439.028919,-439.027974,-439.071339,31.267,-1720.1954417721,-1730.861212245,-1740.936496749,-1598.348881697 -gdb_55815,CC(=O)CC1C2CCC12,3.44225,1.00492,0.9068,2.9596,82.8,-0.2342,-0.0063,0.2278,1360.9109,0.181989,-387.080625,-387.071525,-387.07058,-387.115544,33.885,-2032.246882346,-2045.201178142,-2057.055450661,-1891.533009168 -gdb_55816,CC(=O)CC1C2CCN12,3.63809,1.01955,0.92875,3.093,79.1,-0.2336,-0.0115,0.2221,1316.2246,0.170284,-403.117611,-403.108699,-403.107755,-403.152107,33.069,-1906.8517588761,-1919.034846111,-1930.296750134,-1772.249823358 -gdb_55817,CC(=O)CC1C2COC12,3.84007,0.92365,0.85722,2.3396,75.64,-0.238,-0.0087,0.2293,1403.669,0.157351,-422.998842,-422.989863,-422.988918,-423.034011,32.493,-1844.5940809501,-1855.846572338,-1866.514852847,-1717.1520231221 -gdb_55818,CC(=O)CN1C2CCC12,3.5741,0.99894,0.92059,2.8989,79.58,-0.2355,-0.0082,0.2273,1346.2584,0.16951,-403.116693,-403.107657,-403.106712,-403.151923,33.257,-1906.275705614,-1918.380981733,-1929.642258247,-1772.134361702 -gdb_55819,CC(=O)NC1C2CCC12,3.46567,1.048,1.00017,3.3666,79.66,-0.2355,0.0343,0.2698,1298.1132,0.170801,-403.152904,-403.143702,-403.142758,-403.188584,33.498,-1928.998434013,-1940.999543638,-1952.261447661,-1795.139469151 -gdb_55820,CC(=O)NC1C2COC12,3.81494,0.99137,0.90354,2.2499,73.89,-0.2339,0.0328,0.2667,1327.6664,0.14687,-439.068634,-439.059782,-439.058838,-439.103979,31.747,-1739.785017734,-1750.2280225121,-1760.303934525,-1618.830775457 -gdb_55821,CC(=O)OC1C2CCC12,3.5919,1.0602,0.97499,1.9363,76.14,-0.2607,0.017,0.2777,1289.4487,0.158374,-423.032761,-423.023871,-423.022927,-423.068054,32.098,-1865.8785587211,-1877.18689841,-1887.855806428,-1738.514312009 -gdb_55822,CC(=O)OC1C2COC12,3.5597,1.1453,1.0825,2.5445,68.47,-0.2411,0.0148,0.2559,1176.5571,0.134272,-458.944021,-458.935461,-458.934517,-458.978712,30.447,-1673.8601772121,-1683.597861874,-1693.080777882,-1559.233108182 -gdb_55823,NC(=O)CC1C2CCC12,3.69043,0.97595,0.91867,4.0535,78.81,-0.2342,0.0395,0.2737,1336.3179,0.171525,-403.153607,-403.144651,-403.143707,-403.188365,33.672,-1929.43957284,-1941.595049679,-1952.856953702,-1795.00204468 -gdb_55824,NC(=O)CC1C2COC12,3.62934,1.14573,1.01205,3.9922,71.49,-0.2328,0.0364,0.2692,1187.8445,0.14859,-439.071745,-439.06358,-439.062636,-439.104973,31.157,-1741.7371982331,-1752.6113016941,-1762.687213707,-1619.454519403 -gdb_55825,NC(=O)CN1C2CCC12,3.82422,0.98101,0.91166,3.8566,76.16,-0.2323,0.0417,0.2739,1327.1179,0.159829,-419.192339,-419.183675,-419.18273,-419.226796,32.562,-1805.140080084,-1816.589609298,-1827.257889807,-1676.891045682 -gdb_55826,NC(=O)NC1C2CCC12,3.48834,1.08249,1.04527,3.5459,75.59,-0.2351,0.0553,0.2904,1233.4517,0.160402,-419.214123,-419.205254,-419.204309,-419.248708,33.175,-1818.80973614,-1830.130626009,-1840.798906518,-1690.64102289 -gdb_55827,NC(=O)NC1C2COC12,4.0273,0.97986,0.89136,2.4985,69.78,-0.2295,0.0559,0.2854,1305.6355,0.136684,-455.129901,-455.121562,-455.120618,-455.163817,31.207,-1629.626440293,-1639.502176935,-1648.985092943,-1514.152861622 -gdb_55828,NC(=O)OC1C2CCC12,3.68458,1.07424,0.99244,2.3315,72.16,-0.2562,0.0564,0.3126,1244.4485,0.148232,-439.096973,-439.088507,-439.087563,-439.131226,31.648,-1757.567995285,-1768.253218537,-1778.32913055,-1635.92851318 -gdb_55829,NC(=O)OC1C2COC12,3.67226,1.14893,1.09025,2.5616,64.66,-0.2384,0.0526,0.291,1141.4832,0.12414,-475.008221,-475.000077,-474.999133,-475.042104,29.96,-1565.542083668,-1574.651631821,-1583.541551824,-1456.785361333 -gdb_55830,[O-]C(=O)CC1C2C[NH2+]C12,3.09085,1.28996,1.11221,6.6906,71.38,-0.2352,0.0349,0.2702,1123.1165,0.149239,-439.067347,-439.059584,-439.05864,-439.100314,29.646,-1738.9774136511,-1750.10377573,-1760.179687743,-1616.5309549721 -gdb_55831,CC(=N)OC1CC(=O)C1,4.85297,0.82329,0.76117,3.8813,74.47,-0.2417,-0.0208,0.2209,1492.4004,0.145201,-439.105511,-439.096276,-439.095332,-439.140652,33.204,-1762.925667127,-1773.128335958,-1783.204247971,-1641.843413014 -gdb_55832,CC(=O)CC1CC(=N)O1,3.76229,0.91611,0.81529,1.7686,74.56,-0.2514,-0.0222,0.2292,1413.9104,0.145827,-439.109104,-439.099918,-439.098974,-439.144537,32.778,-1765.1803069641,-1775.413723736,-1785.489635749,-1644.2812854791 -gdb_55833,CC(=O)CC1CC(=O)C1,4.77566,0.76349,0.70557,4.2489,76.63,-0.2401,-0.0193,0.2207,1594.3293,0.15572,-423.060207,-423.050512,-423.049568,-423.096515,34.353,-1883.1011707351,-1893.9043656791,-1904.573273697,-1756.373845658 -gdb_55834,CC(=O)CC1CC(=O)N1,4.49744,0.82757,0.75695,5.0916,73.68,-0.2457,-0.0264,0.2193,1501.0203,0.145667,-439.1343,-439.124936,-439.123992,-439.169736,33.289,-1780.9910237281,-1791.1127438981,-1801.188655911,-1660.09388477 -gdb_55835,CC(=O)CC1CC(=O)O1,3.77149,0.91397,0.81704,3.0454,69.51,-0.255,-0.0256,0.2294,1391.0793,0.133785,-459.013823,-459.0048,-459.003856,-459.049245,31.767,-1717.6615604301,-1727.1087084251,-1736.591624433,-1603.493200479 -gdb_55836,CC(=O)CN1CC(=O)C1,4.44421,0.78171,0.77078,1.7391,73.87,-0.2413,-0.0346,0.2068,1496.782,0.144169,-439.088456,-439.078995,-439.078051,-439.124293,33.208,-1752.2235011321,-1762.2843529291,-1772.360264942,-1631.577993283 -gdb_55837,CC(=O)NC1CC(=O)C1,5.28216,0.7169,0.70757,3.6536,75.37,-0.2422,-0.0275,0.2148,1609.8101,0.145157,-439.12912,-439.119445,-439.118501,-439.166858,33.778,-1777.740527108,-1787.6670919791,-1797.743003992,-1658.287913868 -gdb_55838,CC(=O)OC1CC(=O)C1,4.9794,0.81825,0.76097,2.9503,70.07,-0.2492,-0.0279,0.2213,1474.7705,0.132655,-459.009587,-459.00031,-458.999365,-459.045458,32.383,-1715.0034323061,-1724.291193015,-1733.773481514,-1601.116823896 -gdb_55839,NC(=O)CC1CC(=N)O1,4.46397,0.8929,0.77865,1.3937,71.03,-0.2485,0.0136,0.262,1407.359,0.136048,-455.1831,-455.174331,-455.173387,-455.217674,32.085,-1663.0092915841,-1672.615199356,-1682.098115364,-1547.948613835 -gdb_55840,C1C(CC1=O)CC(=O)N,4.85334,0.77669,0.71362,5.4464,72.96,-0.2369,-0.0146,0.2223,1538.8407,0.145379,-439.131635,-439.121953,-439.121009,-439.1684,34.115,-1779.3187122431,-1789.240884551,-1799.316796564,-1659.255532746 -gdb_55841,NC(=O)CC1CC(=O)N1,4.59091,0.84959,0.76527,6.4131,70.2,-0.2423,0.016,0.2583,1442.3935,0.135637,-455.206256,-455.197096,-455.196152,-455.241424,32.853,-1677.5398899881,-1686.9004417411,-1696.383357749,-1562.8519525851 -gdb_55842,NC(=O)CC1CC(=O)O1,4.49944,0.89037,0.77774,1.4086,65.98,-0.2516,-0.0051,0.2465,1384.9974,0.124014,-475.087815,-475.079208,-475.078264,-475.122298,31.088,-1615.488035014,-1624.3070465001,-1633.196966503,-1507.107818079 -gdb_55843,C1C(=O)CN1CC(=O)N,4.89011,0.79072,0.76155,2.1558,70.3,-0.2421,-0.0353,0.2068,1463.6828,0.134588,-455.16391,-455.15494,-455.153996,-455.198606,32.456,-1650.967393874,-1660.4471723371,-1669.930088345,-1535.983272223 -gdb_55844,C1C(CC1=O)NC(=O)N,5.3902,0.72973,0.71405,4.3547,70.92,-0.2391,-0.0247,0.2144,1556.3617,0.135044,-455.190552,-455.181449,-455.180505,-455.225817,33.225,-1667.685488652,-1677.081808418,-1686.564724426,-1553.058419622 -gdb_55845,C1C(CC1=O)OC(=O)N,5.10738,0.82666,0.76781,4.0803,66.2,-0.2461,-0.0249,0.2211,1428.8011,0.122478,-475.074137,-475.065257,-475.064313,-475.108982,31.994,-1606.9049669121,-1615.552668441,-1624.442588444,-1498.751908235 -gdb_55846,[O-]C(=O)CC1CC(=[NH2+])N1,4.39368,0.9019,0.78553,8.269,71.59,-0.2429,0.008,0.2509,1399.5402,0.136402,-455.180729,-455.172124,-455.17118,-455.214383,31.947,-1661.5214677451,-1671.2302869931,-1680.713203001,-1545.8834817161 -gdb_55847,CC(=N)OC1CC1(C)C,2.97624,1.01976,0.9625,2.0969,83.71,-0.2524,0.0326,0.2849,1389.0887,0.191427,-404.354569,-404.344122,-404.343178,-404.390068,38.43,-2055.2024165841,-2068.199382992,-2080.647279025,-1907.858910821 -gdb_55848,CC(=N)OC1CC1(C)O,3.46353,0.92883,0.81835,2.0363,77.91,-0.2463,0.0314,0.2778,1466.6338,0.167475,-440.27885,-440.268531,-440.267586,-440.314665,37.471,-1871.354829764,-1882.654384327,-1893.915660841,-1737.324554945 -gdb_55849,CC(=O)CC1CC1(C)C,3.21929,0.82141,0.79141,2.781,87.53,-0.2343,-0.0067,0.2275,1603.7645,0.202449,-388.310052,-388.299175,-388.298231,-388.347173,39.44,-2175.871769775,-2189.488087566,-2202.528979604,-2023.168709643 -gdb_55850,CC(=O)CC1CC1(C)O,3.30013,0.81505,0.79314,4.0437,80.25,-0.2358,-0.0083,0.2275,1553.6579,0.178592,-424.23439,-424.223747,-424.222803,-424.27147,38.371,-1992.0599509681,-2004.045372868,-2015.900272896,-1852.4461010671 -gdb_55851,CC(=O)CC1NC1(C)C,3.54856,0.81975,0.73468,2.1379,83.84,-0.2345,-0.0079,0.2266,1640.8275,0.190634,-404.357947,-404.347087,-404.346142,-404.395039,38.848,-2057.3221419861,-2070.059947177,-2082.507215701,-1910.97825806 -gdb_55852,CC(=O)CC1OC1(C)C,3.62634,0.82336,0.73708,3.2894,80.22,-0.2465,-0.013,0.2336,1620.8851,0.177773,-424.242099,-424.231314,-424.23037,-424.279137,38.218,-1996.8974178491,-2008.793733471,-2020.648633499,-1857.2572125701 -gdb_55853,CC(=O)CN1CC1(C)C,3.28775,0.88518,0.78973,2.9429,83.96,-0.2293,-0.0072,0.2221,1542.8094,0.190217,-404.346616,-404.335859,-404.334915,-404.383244,38.741,-2050.211837507,-2063.014276125,-2075.462172158,-1903.576789405 -gdb_55854,CC(=O)NC1CC1(C)C,3.018,1.00791,0.93428,3.212,83.72,-0.2362,0.0322,0.2683,1408.6726,0.191443,-404.38243,-404.371547,-404.370603,-404.419419,38.994,-2072.685444833,-2085.408817317,-2097.85671335,-1926.27692748 -gdb_55855,CC(=O)NC1CC1(C)O,3.1163,1.01229,0.93144,4.0594,76.67,-0.2351,0.0311,0.2662,1360.8728,0.167912,-440.305099,-440.294663,-440.293718,-440.340968,37.783,-1887.826313505,-1899.052449515,-1910.313726029,-1753.829924172 -gdb_55856,CC(=O)OC1CC1(C)C,2.99843,1.00157,0.96315,1.6943,79.96,-0.2583,0.0161,0.2744,1384.6423,0.178901,-424.260908,-424.250348,-424.249404,-424.297598,37.637,-2008.70023463,-2020.737739777,-2032.592639805,-1868.841656219 -gdb_55857,CC(=O)OC1CC1(C)O,3.10406,0.96252,0.926,3.1378,73.49,-0.258,0.0151,0.2731,1377.0625,0.155022,-460.183716,-460.173386,-460.172441,-460.220765,36.57,-1823.9283270531,-1834.332426273,-1845.000706782,-1697.409962473 -gdb_55858,CC1(C)CC1CC(N)=O,3.48756,0.82084,0.75899,3.8393,83.51,-0.234,0.0385,0.2725,1589.0094,0.19222,-404.382972,-404.372292,-404.371348,-404.419351,39.136,-2073.0255547111,-2085.8763115221,-2098.324207555,-1926.2342568681 -gdb_55859,CC1(C)CC1NC(N)=O,3.03934,1.02734,0.94774,3.3006,79.77,-0.2375,0.0546,0.2921,1359.7106,0.181524,-420.444227,-420.433976,-420.433032,-420.479484,38.221,-1962.8594471621,-1975.090225081,-1986.9451251091,-1821.7414581881 -gdb_55860,CC1(C)CC1OC(N)=O,3.02146,1.0374,0.98769,2.1785,75.92,-0.2533,0.0556,0.3089,1324.2166,0.168758,-440.325161,-440.315019,-440.314075,-440.360808,37.189,-1900.4153990631,-1911.826022719,-1923.087926742,-1766.2797027321 -gdb_55861,CC1(CN1CC(=O)N)C,3.43657,0.88632,0.79394,3.8289,80.48,-0.2286,0.0421,0.2707,1508.8212,0.180466,-420.422546,-420.412188,-420.411244,-420.45835,38.053,-1949.2544245331,-1961.4180589891,-1973.2729590171,-1808.4796829821 -gdb_55862,CC1(C)NC1CC(N)=O,3.63283,0.83327,0.82321,4.2417,80.44,-0.2312,0.038,0.2692,1512.5464,0.181717,-420.431873,-420.421765,-420.42082,-420.467236,37.572,-1955.1072009761,-1967.4277126821,-1979.281985201,-1814.0557279561 -gdb_55863,CC1(C)[NH2+]C1CC([O-])=O,3.75901,0.86039,0.84784,6.2614,76.45,-0.2483,0.0271,0.2755,1454.115,0.169838,-440.313073,-440.303516,-440.302572,-440.347949,35.357,-1892.830070271,-1904.6077866921,-1915.869690715,-1758.2105645011 -gdb_55864,CC1(C)OC1CC(N)=O,3.75191,0.84352,0.8289,3.74,76.59,-0.2385,0.0319,0.2704,1486.454,0.168664,-440.316751,-440.306601,-440.305657,-440.352337,37.14,-1895.1380483731,-1906.543651957,-1917.80555598,-1760.964073993 -gdb_55865,CC1([NH3+])CC1CC([O-])=O,2.89655,1.04253,0.94503,5.7571,75.52,-0.2421,0.0208,0.2628,1320.5779,0.169881,-440.304049,-440.294342,-440.293398,-440.338819,36.413,-1887.1674290551,-1898.8510191261,-1910.1129231491,-1752.4814073311 -gdb_55866,CC1(O)CC1CC(N)=O,3.58518,0.8229,0.75635,4.4879,76.33,-0.2354,0.0371,0.2725,1536.7307,0.168338,-440.307624,-440.297192,-440.296248,-440.34384,38.071,-1889.4107737301,-1900.639419776,-1911.901323799,-1755.6321300201 -gdb_55867,CC1(O)CC1NC(N)=O,3.13939,1.02665,0.94371,4.2767,72.76,-0.2356,0.0546,0.2901,1315.2832,0.15783,-456.36706,-456.357146,-456.356202,-456.401893,37.077,-1778.10322731,-1788.7677427651,-1799.436650783,-1649.83411262 -gdb_55868,CC1(O)CC1OC(N)=O,3.11311,1.00499,0.97063,3.338,69.16,-0.2519,0.0548,0.3067,1301.7216,0.144926,-476.247783,-476.237909,-476.236965,-476.283537,36.093,-1715.5267748121,-1725.3278378831,-1735.4037498961,-1594.5731600441 -gdb_55869,CC(=N)OC1CC1C#C,2.41254,1.24221,1.02467,2.1613,79.15,-0.2459,0.0293,0.2752,1247.9926,0.144927,-401.906435,-401.896928,-401.895983,-401.941311,34.779,-1774.679538206,-1784.712152098,-1794.787436602,-1653.68701788 -gdb_55870,CC(=N)OC1CC1C#N,2.45995,1.23596,1.03135,4.6625,74.23,-0.2762,0.0146,0.2908,1223.7236,0.134635,-418.012976,-418.003837,-418.002893,-418.047739,32.657,-1692.930803231,-1702.305160182,-1711.78807619,-1578.244748355 -gdb_55871,CC(=O)CC1CC1C#C,3.14387,0.90203,0.74834,1.8154,82.43,-0.2424,-0.0102,0.2322,1521.3329,0.155603,-385.868394,-385.858333,-385.857388,-385.904941,36,-1899.4126396811,-1909.98679384,-1920.655074349,-1773.091312927 -gdb_55872,CC(=O)CC1CC1C#N,3.19772,0.90359,0.75176,1.8759,77.12,-0.2554,-0.0204,0.235,1489.5412,0.145463,-401.97678,-401.967114,-401.96617,-402.01308,33.792,-1818.8216588111,-1828.754498772,-1838.830410785,-1698.722711301 -gdb_55873,CC(=O)CC1NC1C#C,3.30805,0.88894,0.74764,1.7892,79.07,-0.2431,-0.0111,0.232,1508.8059,0.144323,-401.90791,-401.898034,-401.89709,-401.944236,35.048,-1775.6051139811,-1785.406177052,-1795.482089065,-1655.522481705 -gdb_55874,CC(=O)CC1NC1C#N,3.36086,0.89076,0.75037,2.4417,73.85,-0.2565,-0.0217,0.2348,1477.4951,0.13403,-418.014484,-418.004975,-418.004031,-418.050564,32.96,-1693.877086803,-1703.0192654241,-1712.502181432,-1580.0174612801 -gdb_55875,CC(=O)CC1OC1C#C,3.36295,0.89315,0.75646,3.3175,75.31,-0.2513,-0.0163,0.2349,1482.9725,0.131464,-421.788642,-421.77887,-421.777926,-421.824952,34.283,-1713.034309064,-1722.012080327,-1731.494996335,-1599.679200777 -gdb_55876,CC(=O)CC1OC1C#N,3.40482,0.89686,0.75928,2.1901,70.21,-0.2633,-0.0276,0.2358,1451.5748,0.121091,-437.89302,-437.883601,-437.882657,-437.929085,32.255,-1629.9282721221,-1638.238373809,-1647.128293812,-1522.7967980971 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-gdb_55937,NC(=O)NC1CC2NC12,4.1905,0.94617,0.86452,3.5217,73.61,-0.2318,0.0621,0.2939,1350.4409,0.149383,-435.259332,-435.250863,-435.249918,-435.293438,32.06,-1698.574619177,-1709.257332393,-1719.332616897,-1576.482703083 -gdb_55938,NC(=O)NC1CC2OC12,4.26393,0.94319,0.86457,1.9441,69.63,-0.2402,0.0554,0.2957,1331.2272,0.136452,-455.141897,-455.133496,-455.132552,-455.175965,31.391,-1637.154038257,-1646.990869341,-1656.473785349,-1521.775840954 -gdb_55939,NC(=O)NC1CN2CC12,4.43486,0.89735,0.83241,4.1718,73.16,-0.2398,0.0515,0.2913,1391.1132,0.149042,-435.254286,-435.245717,-435.244772,-435.288596,32.12,-1695.408208763,-1706.0281710791,-1716.103455583,-1573.444304505 -gdb_55940,NC(=O)OC1CC2CC12,4.15294,1.02275,0.91415,2.2758,72.21,-0.2605,0.0578,0.3183,1291.0146,0.148195,-439.101934,-439.09349,-439.092545,-439.13593,31.721,-1760.6810674341,-1771.380095884,-1781.455380388,-1638.880315516 -gdb_55941,NC(=O)OC1CC2NC12,4.27055,1.01657,0.90925,2.0302,69.03,-0.2347,0.0581,0.2928,1276.0129,0.136655,-455.137359,-455.12904,-455.128096,-455.171369,30.962,-1634.3064024151,-1644.194689237,-1653.677605245,-1518.89180959 -gdb_55942,NC(=O)OC1CC2OC12,4.33084,1.01166,0.90946,1.2145,65.16,-0.2588,0.0542,0.3129,1257.8635,0.123618,-475.020533,-475.012188,-475.011244,-475.054975,30.367,-1573.2679744761,-1582.25139332,-1591.141313323,-1464.862029672 -gdb_55943,NC(=O)OC1CN2CC12,4.30203,1.02338,0.91858,3.3894,68.44,-0.2427,0.0502,0.2929,1263.907,0.136602,-455.137428,-455.129116,-455.128172,-455.171329,30.793,-1634.349700536,-1644.242379921,-1653.725295929,-1518.86670923 -gdb_55944,[O-]C(=O)CC1CC2[NH2+]C12,4.05127,1.01056,0.90789,16.2069,75.39,-0.152,-0.0191,0.133,1274.862,0.147319,-438.998187,-438.989934,-438.98899,-439.032356,31.078,-1695.578891211,-1706.3977738801,-1716.473685893,-1573.88669835 -gdb_55945,[O-]C(=O)CC1C[NH+]2CC12,4.47962,0.97222,0.88703,5.28,71.36,-0.2612,0.0175,0.2787,1302.36,0.149639,-439.101011,-439.093059,-439.092115,-439.134241,29.681,-1760.1018766271,-1771.109639505,-1781.185551518,-1637.820452815 -gdb_55946,[O-]C(=O)CC1[NH2+]C2CC12,4.17131,1.01217,0.9227,6.1636,71.93,-0.2459,0.0271,0.273,1268.9585,0.149195,-439.075353,-439.067586,-439.066642,-439.10812,29.986,-1744.0012507051,-1755.125102748,-1765.201014761,-1621.429290226 -gdb_55947,[O-]C(=O)C[NH+]1CC2CC12,4.02832,0.96199,0.92746,5.5161,72.36,-0.2417,0.0208,0.2625,1299.3281,0.148165,-439.070926,-439.062905,-439.061961,-439.104395,30.256,-1741.223268362,-1752.187733119,-1762.263645132,-1619.091819201 -gdb_55948,CC(=N)OC1CC=CC1,3.66233,1.00286,0.92732,1.1509,81.57,-0.2376,0.0295,0.267,1353.4397,0.170948,-403.176313,-403.167252,-403.166308,-403.211185,33.244,-1943.687792194,-1955.777380588,-1967.039284611,-1809.32180006 -gdb_55949,CC(=N)OC1CN=CO1,4.09289,1.00288,0.94299,2.5143,70.33,-0.2569,0.0167,0.2736,1286.4603,0.136202,-455.172006,-455.163458,-455.162514,-455.20647,30.334,-1656.0477067381,-1665.792293999,-1675.275210007,-1540.918002999 -gdb_55950,CC(=O)CC1CC=CC1,4.13289,0.87131,0.7833,2.4901,83.88,-0.2345,-0.0095,0.2249,1512.918,0.181488,-387.129878,-387.120406,-387.119462,-387.165589,34.415,-2063.1535831231,-2075.874445571,-2087.729345599,-1922.936697073 -gdb_55951,CC(=O)CC1CN=CO1,3.74595,0.99662,0.8936,1.6924,72.53,-0.2471,-0.0189,0.2283,1320.0543,0.147062,-439.121616,-439.112677,-439.111732,-439.157045,31.41,-1773.0316995721,-1783.4201110671,-1793.495395571,-1652.130168051 -gdb_55952,CC(=O)CN1CC=CC1,3.85621,0.90863,0.88295,2.9622,81.05,-0.2119,-0.0101,0.2018,1396.5637,0.169494,-403.160396,-403.150983,-403.150039,-403.196262,33.56,-1933.699731441,-1945.568436667,-1956.83034069,-1799.957483253 -gdb_55953,CC(=O)NC1CC=CC1,3.77066,0.88671,0.88217,3.4136,82.08,-0.2396,0.0182,0.2578,1431.4122,0.171102,-403.200355,-403.190994,-403.19005,-403.236812,33.66,-1958.774363572,-1970.675699266,-1981.937603289,-1825.402973203 -gdb_55954,CC(=O)OC1CC=CC1,3.72793,0.99706,0.93045,1.8096,77.15,-0.2448,0.0186,0.2634,1333.864,0.158497,-423.081478,-423.072408,-423.071463,-423.117055,32.366,-1896.4489146741,-1907.644302743,-1918.312583252,-1769.262880518 -gdb_55955,CC(=O)OC1CN=CO1,4.20136,0.98701,0.94064,1.5096,66,-0.2657,0.0004,0.2661,1273.6456,0.123782,-475.076434,-475.067928,-475.066984,-475.111199,29.461,-1608.3463550851,-1617.22874498,-1626.118664983,-1500.143095688 -gdb_55956,NC(=O)CC1CC=CC1,3.64508,0.91707,0.89563,3.2452,79.99,-0.2351,0.0303,0.2654,1387.6526,0.171464,-403.200559,-403.191243,-403.190299,-403.236384,33.958,-1958.902375408,-1970.831949007,-1982.09385303,-1825.134399351 -gdb_55957,NC(=O)CC1CN=CO1,4.26698,0.9837,0.83689,2.4277,68.83,-0.2445,0.0089,0.2534,1317.4502,0.137219,-455.19493,-455.186369,-455.185425,-455.229697,30.782,-1670.432723054,-1680.1691526981,-1689.652068706,-1555.493154542 -gdb_55958,C1C=CCN1CC(=O)N,4.21996,0.91575,0.86966,3.904,77.49,-0.2162,0.0135,0.2297,1367.5572,0.159905,-419.236114,-419.22721,-419.226266,-419.270564,32.837,-1832.609286559,-1843.908213613,-1854.577121631,-1704.355859594 -gdb_55959,NC(=O)NC1CC=CC1,3.80142,0.92911,0.90291,3.3352,77.55,-0.2402,0.0214,0.2616,1363.3656,0.161048,-419.261648,-419.252864,-419.251919,-419.296587,32.978,-1848.632101365,-1860.006329499,-1870.674610008,-1720.685526301 -gdb_55960,NC(=O)OC1CC=CC1,3.83307,1.00493,0.94137,2.2641,73.37,-0.2424,0.0261,0.2685,1292.1441,0.148355,-439.14577,-439.137144,-439.1362,-439.180183,31.925,-1788.1885519581,-1798.77337377,-1808.849285783,-1666.649471293 -gdb_55961,NC(=O)OC1CN=CO1,4.36061,0.98623,0.94823,2.4339,62.25,-0.2638,0.015,0.2787,1236.9701,0.113557,-491.141923,-491.133745,-491.132801,-491.175891,29.11,-1500.8371206421,-1509.036153236,-1517.333077234,-1398.511110539 -gdb_55962,[O-]C(=O)CC1C[NH+]=CN1,4.41752,0.97975,0.82817,7.8735,70.14,-0.2427,-0.0028,0.24,1320.4754,0.13824,-455.198721,-455.190728,-455.189783,-455.232019,29.439,-1672.811609673,-1682.9044644291,-1692.386752928,-1556.95023044 -gdb_55963,[O-]C(=O)C[NH+]1CC=CC1,4.31951,0.92399,0.88197,5.3527,73.55,-0.2356,0.0022,0.2379,1334.7665,0.148441,-439.11627,-439.108015,-439.10707,-439.150076,30.42,-1769.677036458,-1780.494664109,-1790.569948613,-1647.75705783 -gdb_55964,CC(=N)OC1CCC1=O,3.2363,1.09213,0.88842,4.0455,74.39,-0.2443,-0.0405,0.2037,1329.6815,0.14531,-439.097903,-439.08858,-439.087636,-439.133313,33.136,-1758.151578655,-1768.299026694,-1778.374938707,-1637.238124463 -gdb_55965,CC(=N)OC1CNC1=O,3.22236,1.14997,0.90232,5.1018,70.86,-0.248,0.01,0.258,1277.5423,0.135199,-455.16724,-455.158188,-455.157243,-455.201796,32.091,-1653.056998844,-1662.485321569,-1671.967610068,-1537.985025933 -gdb_55966,CC(=N)OC1COC1=N,3.55661,1.0239,0.86109,2.937,71.81,-0.2657,0.0145,0.2802,1340.2668,0.135134,-455.14643,-455.137483,-455.136539,-455.181193,31.617,-1639.9985365541,-1649.492747724,-1658.975663732,-1525.056458006 -gdb_55967,CC(=N)OC1COC1=O,3.32403,1.12195,0.90047,4.2961,66.32,-0.2691,-0.0175,0.2516,1267.1979,0.122987,-475.045093,-475.036344,-475.0354,-475.079592,30.659,-1588.6795955161,-1597.409500724,-1606.299420727,-1480.309418725 -gdb_55968,CC(=O)CC1CCC1=O,2.98266,1.06885,0.92051,3.2226,76.7,-0.243,-0.0269,0.2161,1333.3361,0.156552,-423.059947,-423.05038,-423.049435,-423.096269,33.946,-1882.9380183951,-1893.8215344911,-1904.489815,-1756.2194784441 -gdb_55969,CC(=O)CC1CNC1=O,2.91337,1.12412,0.9118,4.3997,73.31,-0.2417,-0.0126,0.2291,1290.1403,0.146385,-439.12908,-439.11975,-439.118806,-439.16443,32.99,-1777.7154267481,-1787.8584822241,-1797.934394237,-1656.764322016 -gdb_55970,CC(=O)CC1COC1=N,2.96674,1.08888,0.91194,3.0112,73.49,-0.246,-0.0166,0.2294,1301.2043,0.146247,-439.104728,-439.095542,-439.094598,-439.14014,32.542,-1762.4343275801,-1772.6677443521,-1782.743656365,-1641.5221284061 -gdb_55971,CC(=O)CC1COC1=O,2.98167,1.10708,0.92402,3.4762,68.58,-0.2535,-0.025,0.2285,1270.7991,0.134264,-459.008763,-458.99973,-458.998786,-459.044143,31.5,-1714.4863648901,-1723.927237795,-1733.410153803,-1600.291649561 -gdb_55972,CC(=O)CC1NCC1=O,3.52709,0.90695,0.79135,1.2149,73.84,-0.2417,-0.0272,0.2145,1455.2395,0.144882,-439.099735,-439.090181,-439.089237,-439.135844,33.333,-1759.3011751431,-1769.303668603,-1779.379580616,-1638.8263497421 -gdb_55973,CC(=O)CC1OCC1=O,3.49454,0.88322,0.81967,2.4333,70.77,-0.2538,-0.0368,0.2171,1435.1762,0.132229,-458.977275,-458.967895,-458.966951,-459.013161,32.412,-1694.7273614981,-1703.95048878,-1713.433404788,-1580.850165723 -gdb_55974,CC(=O)CN1CCC1=O,3.22212,1.02997,0.90686,3.7393,74.71,-0.2381,-0.0229,0.2152,1341.3838,0.145782,-439.128833,-439.119334,-439.11839,-439.165129,32.797,-1777.560432025,-1787.59743848,-1797.673350493,-1657.202950807 -gdb_55975,CC(=O)NC1CCC1=O,3.31553,0.93627,0.82226,2.6083,75.67,-0.2441,-0.027,0.2171,1434.2289,0.145813,-439.130176,-439.120625,-439.119681,-439.166365,33.453,-1778.4031766121,-1788.407552599,-1798.483464612,-1657.978551931 -gdb_55976,CC(=O)NC1CNC1=O,3.48449,0.98229,0.81939,1.9734,70.86,-0.2526,0.0182,0.2708,1379.2467,0.135208,-455.198516,-455.189001,-455.188056,-455.234887,32.652,-1672.682970328,-1681.8207563861,-1691.303044885,-1558.749926252 -gdb_55977,CC(=O)NC1COC1=N,3.56507,0.98014,0.8215,1.7375,71.29,-0.2557,0.0112,0.2669,1379.5993,0.135123,-455.174544,-455.16519,-455.164245,-455.210869,32.207,-1657.6403245801,-1666.8791395871,-1676.361428086,-1543.6784150901 -gdb_55978,CC(=O)NC1COC1=O,3.4776,0.91543,0.83126,3.6722,67.33,-0.2664,-0.0056,0.2607,1391.6219,0.123252,-475.077731,-475.068655,-475.06771,-475.113391,31.135,-1609.1602342581,-1617.684944023,-1626.574236517,-1501.518595416 -gdb_55979,CC(=O)OC1CCC1=O,3.282,0.9731,0.88748,2.794,71.36,-0.2479,-0.0305,0.2174,1364.1478,0.13315,-459.006197,-458.996916,-458.995971,-459.042363,32.118,-1712.8761767961,-1722.161427469,-1731.643715968,-1599.1746835411 -gdb_55980,CC(=O)OC1CNC1=O,3.36704,0.96868,0.87957,3.6359,67.74,-0.2555,0.0042,0.2597,1342.8887,0.12263,-475.074185,-475.064972,-475.064027,-475.110812,31.308,-1606.9350873441,-1615.373828376,-1624.26312087,-1499.9002497051 -gdb_55981,CC(=O)OC1COC1=N,3.43639,0.96399,0.88135,2.4485,68.09,-0.2728,0.0003,0.2731,1343.1256,0.122582,-475.049697,-475.04071,-475.039766,-475.085883,30.802,-1591.5686469521,-1600.149205018,-1609.039125021,-1484.257077844 -gdb_55982,CC(=O)OC1COC1=O,3.46979,0.95788,0.88199,3.6293,63.27,-0.2819,-0.0117,0.2702,1325.7032,0.11062,-494.953141,-494.944337,-494.943393,-494.988937,29.748,-1543.2498264431,-1551.056665912,-1559.35358991,-1442.4310929581 -gdb_55983,NC(=O)CC1CCC1=O,3.23913,1.07583,0.84496,3.9396,73.12,-0.2351,-0.0391,0.196,1331.0652,0.147098,-439.135233,-439.126256,-439.125312,-439.16997,32.909,-1781.5764896251,-1791.9410557781,-1802.016967791,-1660.240721876 -gdb_55984,NC(=O)CC1CNC1=O,3.27089,1.107,0.85964,4.8489,69.72,-0.235,0.0143,0.2493,1284.2099,0.136907,-455.206149,-455.197441,-455.196497,-455.240244,31.858,-1677.472746525,-1687.1169323461,-1696.599848354,-1562.1114919651 -gdb_55985,NC(=O)CC1COC1=N,3.32188,1.08404,0.84911,3.385,70.06,-0.2374,0.0068,0.2442,1295.4459,0.136796,-455.181572,-455.173013,-455.172069,-455.215639,31.42,-1662.0504578321,-1671.788142494,-1681.271058502,-1546.67163302 -gdb_55986,NC(=O)CC1COC1=O,3.3672,1.09134,0.85618,2.584,65.09,-0.2469,-0.0114,0.2354,1270.7549,0.124772,-475.084298,-475.075866,-475.074922,-475.118252,30.495,-1613.281085861,-1622.2099114221,-1631.099831425,-1504.568916665 -gdb_55987,NC(=O)CC1NCC1=O,3.48723,0.97923,0.80823,4.7418,70.6,-0.2395,-0.0386,0.2008,1361.2597,0.135794,-455.170675,-455.161784,-455.16084,-455.205395,32.184,-1655.212492259,-1664.7418439331,-1674.224759941,-1540.2434308241 -gdb_55988,NC(=O)CC1OCC1=O,3.61241,0.98655,0.80656,3.912,67.02,-0.2451,-0.0459,0.1992,1341.4068,0.122959,-475.050451,-475.041648,-475.040703,-475.085104,31.443,-1592.0417887381,-1600.7378084601,-1609.627100954,-1483.768248333 -gdb_55989,C1CN(C1=O)CC(=O)N,3.08832,1.16422,0.92918,3.2111,70.61,-0.2361,0.0125,0.2485,1243.6871,0.136606,-455.202213,-455.193407,-455.192463,-455.236962,31.592,-1675.002871101,-1684.58556104,-1694.068477048,-1560.052007427 -gdb_55990,NC(=O)NC1CCC1=O,3.39848,0.95051,0.83163,2.9964,71.44,-0.2435,-0.0242,0.2194,1386.0965,0.135681,-455.19208,-455.183046,-455.182102,-455.226935,32.88,-1668.644322404,-1678.083940291,-1687.566856299,-1553.759974684 -gdb_55991,NC(=O)NC1CNC1=O,3.56912,0.98782,0.82582,2.8064,66.86,-0.2576,0.0236,0.2812,1338.2707,0.125174,-471.26034,-471.251407,-471.250463,-471.295137,31.993,-1562.8739154,-1571.487731443,-1580.377651446,-1454.330546125 -gdb_55992,NC(=O)NC1COC1=N,3.65152,0.98319,0.82662,2.5873,67.29,-0.2609,0.0153,0.2762,1340.4888,0.125057,-471.236411,-471.22762,-471.226676,-471.271376,31.573,-1547.858252539,-1556.56117486,-1565.451094863,-1439.420304776 -gdb_55993,NC(=O)NC1COC1=O,3.55829,0.92711,0.84093,4.6133,63.24,-0.2649,-0.0026,0.2624,1345.1419,0.112992,-491.139742,-491.131114,-491.13017,-491.174285,30.699,-1499.468523513,-1507.3851770571,-1515.682101055,-1397.503331085 -gdb_55994,NC(=O)OC1CCC1=O,3.38272,0.97587,0.88082,2.318,67.36,-0.2455,-0.0273,0.2182,1331.8535,0.123096,-475.071018,-475.062187,-475.061243,-475.105938,31.635,-1604.947766341,-1613.626215811,-1622.516135814,-1496.841770839 -gdb_55995,NC(=O)OC1CNC1=O,3.51581,0.97826,0.87425,3.0006,63.63,-0.2539,0.0205,0.2745,1305.2478,0.112511,-491.139166,-491.130376,-491.129431,-491.174541,30.843,-1499.107078329,-1506.922075415,-1515.218371904,-1397.663973389 -gdb_55996,NC(=O)OC1COC1=N,3.55859,0.97066,0.88149,2.5588,64.17,-0.2706,0.0112,0.2818,1305.5684,0.112453,-491.114775,-491.106199,-491.105255,-491.149954,30.35,-1483.8015063101,-1491.750790322,-1500.04771432,-1382.235409606 -gdb_55997,NC(=O)OC1COC1=O,3.5916,0.96359,0.88189,3.8569,59.31,-0.279,-0.0063,0.2727,1288.3795,0.10047,-511.018412,-511.010006,-511.009062,-511.053071,29.341,-1435.6037950381,-1442.771202836,-1450.475130829,-1340.4489577871 -gdb_55998,[O-]C(=O)CC1CNC1=[NH2+],3.33065,1.13011,0.87742,7.7867,70.84,-0.2428,0.0093,0.2521,1261.6863,0.136773,-455.181833,-455.173519,-455.172575,-455.215234,30.776,-1662.2142376811,-1672.1056620481,-1681.588578056,-1546.4174918751 -gdb_55999,[O-]C(=O)CN1CCC1=[NH2+],2.82253,1.57375,1.32423,2.6084,67.55,-0.2403,0.0124,0.2527,1001.9575,0.137329,-455.168287,-455.160569,-455.159624,-455.200578,29.837,-1653.7140007671,-1663.979420498,-1673.461708997,-1537.220719971 -gdb_56000,CC(=N)OC1CCC=C1,3.71894,0.99054,0.90717,1.2309,82.72,-0.2434,0.0186,0.262,1377.1585,0.171163,-403.176369,-403.167265,-403.166321,-403.211276,33.246,-1943.722932698,-1955.785538205,-1967.047442228,-1809.378903379 -gdb_56001,CC(=N)OC1OCC=C1,4.00884,0.97938,0.92852,2.0734,76.21,-0.2455,0.0066,0.2522,1333.0299,0.147086,-439.100189,-439.091394,-439.09045,-439.134956,31.647,-1759.586064229,-1770.06483702,-1780.140749033,-1638.26912175 -gdb_56002,CC(=O)CC1CCC=C1,4.13488,0.86449,0.77935,2.522,84.86,-0.2344,-0.0096,0.2248,1531.3561,0.181577,-387.130016,-387.120503,-387.119559,-387.165878,34.433,-2063.2401793651,-2075.935313944,-2087.790213972,-1923.118047174 -gdb_56003,CC(=O)CC1COC=N1,3.7939,0.96815,0.86488,2.8157,73.01,-0.2401,-0.0111,0.229,1346.0298,0.147252,-439.120089,-439.111147,-439.110202,-439.155357,31.366,-1772.0734933291,-1782.4600222971,-1792.535306801,-1651.0709328591 -gdb_56004,CC(=O)CC1OCC=C1,3.65844,1.00485,0.8833,3.5673,78.38,-0.2334,-0.009,0.2244,1347.1105,0.157807,-423.050296,-423.041178,-423.040234,-423.085376,32.725,-1876.8819290361,-1888.0471966731,-1898.716104691,-1749.3840229071 -gdb_56005,CC(=O)NC1CCC=C1,4.26619,0.82988,0.80692,3.4557,83.64,-0.2339,0.0153,0.2492,1515.3522,0.171234,-403.201226,-403.191772,-403.190828,-403.237936,33.738,-1959.320923911,-1971.163901268,-1982.425805291,-1826.108293319 -gdb_56006,CC(=O)OC1CCC=C1,3.78799,0.98971,0.91082,2.189,78.15,-0.2523,0.0104,0.2627,1354.7742,0.158688,-423.08171,-423.072574,-423.071629,-423.117463,32.379,-1896.594496762,-1907.748469237,-1918.416749746,-1769.51890419 -gdb_56007,CC(=O)OC1OCC=C1,4.11551,0.96446,0.9264,3.2067,71.84,-0.2537,-0.0009,0.2528,1319.979,0.134657,-459.005822,-458.997034,-458.99609,-459.041053,30.779,-1712.6408609211,-1722.235473531,-1731.718389539,-1598.352646751 -gdb_56008,NC(=O)CC1CCC=C1,4.21721,0.87974,0.78677,3.4087,81.22,-0.2316,0.0323,0.2639,1479.5146,0.171324,-403.201295,-403.191886,-403.190941,-403.237113,34.159,-1959.364222032,-1971.235437294,-1982.496713808,-1825.591853412 -gdb_56009,NC(=O)CC1COC=N1,4.37744,0.95105,0.81135,3.6547,69.49,-0.2353,0.0028,0.2381,1344.5476,0.137624,-455.19563,-455.187188,-455.186244,-455.229997,30.464,-1670.871979354,-1680.6830825691,-1690.165998577,-1555.681407242 -gdb_56010,NC(=O)CC1OCC=C1,4.14816,0.99167,0.83763,4.3825,74.45,-0.2325,0.0037,0.2362,1340.3694,0.148144,-439.124816,-439.116156,-439.115212,-439.15919,31.877,-1775.039728372,-1785.603214878,-1795.679126891,-1653.4761748561 -gdb_56011,NC(=O)NC1CCC=C1,4.37374,0.83401,0.81622,3.5261,79.4,-0.2359,0.0178,0.2537,1471.5624,0.161073,-419.262491,-419.25358,-419.252635,-419.297273,33.19,-1849.161091452,-1860.455625943,-1871.123906452,-1721.115997475 -gdb_56012,NC(=O)OC1CCC=C1,3.91806,0.99584,0.91436,2.59,74.25,-0.2516,0.0135,0.2651,1316.5235,0.148583,-439.145799,-439.13712,-439.136175,-439.180213,31.926,-1788.206749719,-1798.758313554,-1808.833598058,-1666.668296563 -gdb_56013,NC(=O)OC1OCC=C1,4.2738,0.96619,0.93216,3.3468,67.96,-0.2545,0.0025,0.2571,1282.8177,0.124533,-475.070822,-475.06245,-475.061506,-475.10506,30.306,-1604.8247745771,-1613.791250678,-1622.681170681,-1496.290817937 -gdb_56014,[O-]C(=O)CC1CNC=[NH+]1,4.41751,0.97975,0.82817,7.8735,70.14,-0.2427,-0.0028,0.24,1320.4728,0.13824,-455.198721,-455.190728,-455.189783,-455.232019,29.439,-1672.8116096731,-1682.9044644291,-1692.386752928,-1556.95023044 -gdb_56015,[O-]C(=O)CC1[NH2+]CC=C1,3.97045,1.02208,0.86946,6.4206,73.63,-0.244,-0.0016,0.2423,1302.5748,0.149727,-439.126116,-439.118079,-439.117135,-439.15946,30.103,-1775.8554900721,-1786.809914685,-1796.885826698,-1653.645602286 -gdb_56016,[O-]C(=O)CN1CC[NH+]=C1,3.22371,0.86423,0.81516,2.4406,80.67,-0.1452,0.0001,0.1453,1434.1071,0.133299,-455.141398,-455.131415,-455.130471,-455.178921,33.819,-1636.840911266,-1645.6850231121,-1655.16793912,-1523.630757558 -gdb_56017,CC(=N)OC1CCCC1,3.32606,0.99112,0.90513,2.4284,83.1,-0.2576,0.0367,0.2943,1411.7364,0.195024,-404.380941,-404.371552,-404.370607,-404.416237,34.734,-2071.751083932,-2085.411954862,-2097.859223386,-1924.280193842 -gdb_56018,CC(=N)OC1CCCO1,3.70704,0.96169,0.92822,2.1563,76.72,-0.2532,0.0337,0.2869,1379.3019,0.171316,-440.311199,-440.301978,-440.301034,-440.346739,33.066,-1891.654118405,-1903.64267785,-1914.904581873,-1757.451278611 -gdb_56019,CC(=N)OC1CCOC1,3.58909,0.99214,0.90342,2.454,76.35,-0.2452,0.0287,0.2739,1366.3299,0.171166,-440.302278,-440.293072,-440.292128,-440.337619,33.074,-1886.056110616,-1898.054082696,-1909.315986719,-1751.728396531 -gdb_56020,CC(=O)CC1CCCC1,3.89316,0.83283,0.74987,2.4201,85.83,-0.2414,-0.0079,0.2335,1611.3207,0.205372,-388.337158,-388.327071,-388.326127,-388.374577,36.021,-2192.881028729,-2206.99307863,-2220.033970668,-2040.364966279 -gdb_56021,CC(=O)CC1CCCO1,3.50524,0.94756,0.84239,3.4434,79.6,-0.2351,-0.0044,0.2307,1441.1056,0.18184,-424.2601,-424.250488,-424.249544,-424.296254,34.25,-2008.1932073581,-2020.8255910371,-2032.680491065,-1867.9982841231 -gdb_56022,CC(=O)CC1CCOC1,3.62197,0.89183,0.85145,2.6775,78.45,-0.2446,-0.0118,0.2328,1462.6142,0.181784,-424.255915,-424.246216,-424.245272,-424.292828,34.151,-2005.5670821931,-2018.144872589,-2029.999772617,-1865.8484382891 -gdb_56023,CC(=O)CC1COCO1,3.53456,0.98726,0.88599,2.0934,72.04,-0.2409,-0.0112,0.2297,1347.559,0.158286,-460.181042,-460.171816,-460.170872,-460.216651,32.364,-1822.2503679871,-1833.3472371431,-1844.016145161,-1694.828390447 -gdb_56024,CC(=O)CC1OCCO1,3.64971,0.97082,0.8724,3.1267,72.54,-0.2417,-0.011,0.2307,1374.0209,0.157945,-460.184642,-460.175266,-460.174322,-460.220671,32.558,-1824.5094003871,-1835.5121431931,-1846.1810512111,-1697.350976627 -gdb_56025,CC(=O)NC1CCCC1,3.98871,0.79997,0.78314,3.4442,84.15,-0.2389,0.0394,0.2783,1593.7979,0.194922,-404.407821,-404.397741,-404.396797,-404.446327,35.412,-2088.618525852,-2101.845788063,-2114.293684096,-1943.161939652 -gdb_56026,CC(=O)NC1CCOC1,3.62749,0.89597,0.86295,2.3305,76.74,-0.2412,0.0353,0.2765,1437.6922,0.171346,-440.326421,-440.316887,-440.315942,-440.363087,33.452,-1901.206060403,-1912.9982095311,-1924.259486045,-1767.709795743 -gdb_56027,CC(=O)OC1CCCC1,3.40695,0.98487,0.9121,1.9437,78.92,-0.2634,0.0205,0.2839,1393.1491,0.182462,-424.289152,-424.27959,-424.278645,-424.325955,33.933,-2026.4235988261,-2039.087357955,-2050.941630474,-1886.6359289321 -gdb_56028,CC(=O)OC1CCCO1,3.79978,0.94543,0.92367,3.1898,72.34,-0.2634,0.0173,0.2806,1368.448,0.158896,-460.216756,-460.207525,-460.206581,-460.252875,32.201,-1844.6612244131,-1855.754956024,-1866.423864042,-1717.5592764631 -gdb_56029,CC(=O)OC1CCOC1,3.64241,0.98707,0.90742,2.3719,71.98,-0.2524,0.0122,0.2645,1346.2062,0.158655,-460.206847,-460.197605,-460.196661,-460.24284,32.226,-1838.4432377321,-1849.5300667441,-1860.198974762,-1711.262223648 -gdb_56030,C1CCC(C1)CC(=O)N,3.856,0.84214,0.77376,3.2964,82.16,-0.2429,0.0356,0.2785,1549.7885,0.194881,-404.408654,-404.398454,-404.39751,-404.447159,35.796,-2089.141240849,-2102.29320198,-2114.741098013,-1943.68402714 -gdb_56031,NC(=O)CC1CCCO1,3.74639,0.97506,0.83383,4.5156,75.5,-0.232,0.039,0.2709,1392.6683,0.172367,-440.333731,-440.324673,-440.323729,-440.369114,33.286,-1905.793151193,-1917.883994605,-1929.145898628,-1771.4917924861 -gdb_56032,NC(=O)CC1CCOC1,3.7301,0.90435,0.85533,3.3822,74.85,-0.2445,0.0302,0.2748,1416.3628,0.171645,-440.327237,-440.31775,-440.316806,-440.363687,33.827,-1901.7181077471,-1913.539749798,-1924.801653821,-1768.086301143 -gdb_56033,NC(=O)CC1COCO1,4.21562,0.93474,0.80065,2.9291,68.24,-0.2407,0.0314,0.2721,1379.3551,0.148469,-476.25523,-476.246396,-476.245452,-476.29029,31.671,-1720.199834335,-1730.6535067661,-1740.729418779,-1598.810728321 -gdb_56034,C1COC(O1)CC(=O)N,4.16211,0.9627,0.81611,4.8937,68.92,-0.2389,0.0345,0.2734,1370.4016,0.148156,-476.258541,-476.249589,-476.248644,-476.29406,31.86,-1722.277516634,-1732.6571430031,-1742.732427507,-1601.176437251 -gdb_56035,C1CCC(C1)NC(=O)N,4.0557,0.82844,0.78468,3.41,79.69,-0.2376,0.0614,0.299,1536.0312,0.184755,-420.469077,-420.459536,-420.458592,-420.50604,34.814,-1978.453045812,-1991.129355121,-2002.984255149,-1838.405587192 -gdb_56036,NC(=O)NC1CCOC1,3.75053,0.90117,0.88106,2.8197,72.53,-0.2383,0.0572,0.2955,1389.9971,0.161342,-456.387755,-456.378816,-456.377871,-456.422847,32.745,-1791.089526065,-1802.365862795,-1813.034143304,-1662.982936206 -gdb_56037,C1CCC(C1)OC(=O)N,3.49734,0.9924,0.92236,2.3323,75.12,-0.2635,0.0591,0.3226,1351.2856,0.172321,-440.353374,-440.344244,-440.3433,-440.389349,33.464,-1918.11931048,-1930.164973244,-1941.426877267,-1784.189437101 -gdb_56038,NC(=O)OC1CCCO1,3.91176,0.95117,0.93591,3.6427,68.53,-0.2638,0.0586,0.3224,1326.1643,0.148651,-476.281536,-476.272679,-476.271734,-476.31666,31.832,-1736.7070860891,-1747.146325813,-1757.221610317,-1615.358140651 -gdb_56039,NC(=O)OC1CCOC1,3.71932,0.99939,0.92092,3.2646,68.18,-0.2485,0.0528,0.3013,1300.8034,0.148432,-476.2713,-476.26243,-476.261486,-476.306415,31.84,-1730.283903965,-1740.714986072,-1750.790898085,-1608.929310946 -gdb_56040,[O-]C(=O)CC1CCC[NH2+]1,4.03249,0.92822,0.78818,6.3012,75.51,-0.2487,0.0275,0.2762,1436.6944,0.173723,-440.333873,-440.325394,-440.32445,-440.367795,31.634,-1905.8822574711,-1918.3364285941,-1929.598332617,-1770.664108115 -gdb_56041,[O-]C(=O)CC1CC[NH2+]C1,2.925,1.19256,1.10131,6.6033,74.42,-0.2366,0.0363,0.2729,1190.201,0.173636,-440.33025,-440.321944,-440.321,-440.364058,31.253,-1903.6087923641,-1916.171522544,-1927.433426567,-1768.319106982 -gdb_56042,[O-]C(=O)C[NH+]1CCCC1,3.66633,0.92026,0.91395,5.4589,74.71,-0.2429,0.0215,0.2644,1368.5996,0.172894,-440.322724,-440.314045,-440.313101,-440.357406,31.813,-1898.88615963,-1911.214828953,-1922.476732976,-1764.144917114 -gdb_56043,CC(=O)CN=C(C#N)N,3.57997,0.91411,0.8322,3.8754,75.15,-0.2482,-0.0506,0.1977,1384.3975,0.122689,-434.0982,-434.088681,-434.087737,-434.133227,33.575,-1597.8054589031,-1606.0521821811,-1614.942102184,-1489.66244037 -gdb_56044,NC(=[NH+]CC([O-])=O)C#C,4.02551,0.79829,0.66909,7.2658,73.66,-0.2515,-0.0434,0.2081,1555.27,0.110371,-453.950171,-453.940755,-453.939811,-453.98525,33.535,-1517.186867637,-1524.6096715981,-1532.906595596,-1415.814043705 -gdb_56045,C(C(=O)N)N=C(C#N)N,3.88673,0.90057,0.81654,4.6939,71.26,-0.247,-0.041,0.2061,1364.7277,0.112852,-450.172257,-450.163104,-450.162159,-450.206801,32.795,-1495.672721572,-1503.259932891,-1511.55622938,-1393.603990159 -gdb_56046,CC(=O)CN=C(C=O)N,3.63406,0.88837,0.81668,2.3763,75.12,-0.2372,-0.0672,0.17,1421.9821,0.133843,-455.180924,-455.171339,-455.170395,-455.216035,33.988,-1661.6438320001,-1670.737692428,-1680.220608436,-1546.920126584 -gdb_56047,C(C(=O)N)N=C(C=O)N,3.91757,0.87813,0.79848,3.6267,71.08,-0.2353,-0.0615,0.1739,1403.5859,0.123945,-471.254303,-471.245035,-471.244091,-471.289063,33.28,-1559.085643567,-1567.489244095,-1576.3791640981,-1450.519056459 -gdb_56048,CC(=O)CN=C1CCO1,4.14305,0.91668,0.86667,1.9171,76.07,-0.2348,-0.0039,0.2308,1408.3667,0.145577,-439.097966,-439.088594,-439.087649,-439.133461,32.616,-1758.191111722,-1768.3078118201,-1778.383096324,-1637.3309957951 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-gdb_56085,C#CC#CCOC(=O)N,7.50509,0.54178,0.50711,2.2162,81.29,-0.251,-0.0293,0.2217,2009.4885,0.098434,-436.669444,-436.659835,-436.658891,-436.705714,33.299,-1489.974939852,-1496.388709341,-1504.092637334,-1396.343066944 -gdb_56086,C(C#CC#N)OC(=O)N,7.4469,0.54056,0.50639,4.3529,73.96,-0.2888,-0.0568,0.2319,1971.3725,0.088053,-452.768482,-452.759161,-452.758217,-452.805683,31.156,-1403.5180048501,-1409.223316678,-1416.334248666,-1316.847716788 -gdb_56087,CC(=N)OCC#CC=O,6.89251,0.51585,0.48278,4.5607,80.03,-0.2694,-0.0638,0.2056,2149.6287,0.120978,-437.867448,-437.857311,-437.856367,-437.904706,33.325,-1613.8816119741,-1621.741162199,-1630.631082202,-1507.498756186 -gdb_56088,CC(=O)CCC#CC=O,7.22334,0.4727,0.44729,4.79,81.89,-0.2591,-0.0603,0.1988,2305.3296,0.131334,-421.830126,-421.819408,-421.818463,-421.869782,34.628,-1739.0658924201,-1747.4500401691,-1756.932328668,-1627.8104292471 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-gdb_56201,NC(=O)CCC1CCO1,4.6309,0.69028,0.62892,2.0107,76.28,-0.2432,0.0356,0.2788,1762.4288,0.17001,-440.305445,-440.295318,-440.294374,-440.342987,34.849,-1888.0434316191,-1899.46346791,-1910.725371933,-1755.096864843 -gdb_56202,C1C(CO1)CCC(=O)N,4.74976,0.65371,0.6002,3.7276,75.68,-0.2434,0.0296,0.273,1812.4494,0.170039,-440.298572,-440.288425,-440.287481,-440.336432,34.727,-1883.730562262,-1895.138048373,-1906.399952396,-1750.9835433481 -gdb_56203,C1C(CO1)NCC(=O)N,3.74065,0.88266,0.79509,4.9729,72.1,-0.2244,0.0227,0.247,1452.0218,0.158999,-456.338521,-456.328761,-456.327816,-456.374985,34.144,-1760.194747959,-1770.9558998,-1781.624180309,-1632.949100448 -gdb_56204,C1CC(C1)OCC(=O)N,3.70554,0.86099,0.81464,3.2054,75.81,-0.2332,0.0344,0.2676,1476.5355,0.170441,-440.300656,-440.291118,-440.290174,-440.336657,34.69,-1885.038291018,-1896.82793011,-1908.089834133,-1751.124732873 -gdb_56205,C1C(CO1)OCC(=O)N,3.81086,0.86666,0.81008,1.906,68.49,-0.2422,0.0255,0.2678,1425.8569,0.146684,-476.215562,-476.20621,-476.205266,-476.25166,32.82,-1695.307807323,-1705.436430092,-1715.512342105,-1574.570055651 -gdb_56206,C1CC(C1)CNC(=O)N,4.75052,0.6905,0.62593,3.5718,80.83,-0.2414,0.0593,0.3007,1791.1551,0.183649,-420.439751,-420.430047,-420.429103,-420.475937,35.565,-1960.050716878,-1972.62474222,-1984.479642248,-1819.515683765 -gdb_56207,NC(=O)NCC1CCO1,4.83169,0.7372,0.66169,2.8355,73.69,-0.2403,0.0589,0.2993,1668.7554,0.159938,-456.364942,-456.35545,-456.354505,-456.40116,33.742,-1776.774163248,-1787.7034875011,-1798.37176801,-1649.374148523 -gdb_56208,C1C(CO1)CNC(=O)N,4.45406,0.77374,0.73441,3.365,72.2,-0.2428,0.0507,0.2934,1555.6999,0.16001,-456.357491,-456.348006,-456.347062,-456.39323,33.735,-1772.098593689,-1783.032310505,-1793.701218523,-1644.398002153 -gdb_56209,C1CC(C1)COC(=O)N,4.7808,0.71907,0.65822,2.5036,76.44,-0.2637,0.0594,0.3231,1712.8129,0.171085,-440.322559,-440.313007,-440.312063,-440.358685,34.377,-1898.782620645,-1910.563474611,-1921.825378634,-1764.947501125 -gdb_56210,NC(=O)OCC1CCO1,4.91927,0.74148,0.68218,1.5593,69.36,-0.2501,0.0566,0.3066,1631.057,0.147237,-476.243795,-476.234457,-476.233513,-476.280054,32.612,-1713.02426892,-1723.161676815,-1733.237588828,-1592.387546197 -gdb_56211,C1C(CO1)COC(=O)N,4.75407,0.73389,0.67927,3.2348,68.76,-0.2492,0.0529,0.302,1622.9478,0.14727,-476.239841,-476.230404,-476.22946,-476.276457,32.555,-1710.5430983341,-1720.618382838,-1730.694294851,-1590.130396324 -gdb_56212,[O-]C(=O)CCC1CC[NH2+]1,3.64354,0.94649,0.81561,6.9782,75.66,-0.2367,0.0379,0.2746,1418.2242,0.172248,-440.307343,-440.29854,-440.297596,-440.341857,32.341,-1889.2344437011,-1901.485301908,-1912.747205931,-1754.387779673 -gdb_56213,[O-]C(=O)CCC1C[NH2+]C1,2.83258,1.21923,1.02844,6.331,74.67,-0.2415,0.03,0.2715,1215.3695,0.173218,-440.300178,-440.29181,-440.290866,-440.333492,31.829,-1884.7383417161,-1897.262166338,-1908.524070361,-1749.138666888 -gdb_56214,[O-]C(=O)CC[NH+]1CCC1,3.97139,0.87552,0.82967,6.4016,76.49,-0.2464,0.0307,0.277,1441.2044,0.17181,-440.303699,-440.294945,-440.294,-440.338,32.199,-1886.947800905,-1899.229407053,-1910.490683567,-1751.96747746 -gdb_56215,[O-]C(=O)C[NH2+]C1CCC1,3.58067,0.88024,0.82459,5.2852,75.4,-0.2452,0.0216,0.2668,1454.5932,0.171836,-440.302628,-440.293683,-440.292739,-440.337646,32.933,-1886.2757387661,-1898.437490695,-1909.699394718,-1751.745339274 -gdb_56216,[O-]C(=O)CNC1C[NH2+]C1,2.9079,1.24039,1.04647,5.9006,71.75,-0.2188,0.0234,0.2422,1182.4376,0.161678,-456.336103,-456.327802,-456.326858,-456.369367,31.527,-1758.677431197,-1770.354118669,-1781.023026687,-1629.4237548861 -gdb_56217,[O-]C(=O)C[NH2+]C1COC1,3.66385,0.89023,0.82665,5.124,68.08,-0.2541,0.0122,0.2663,1399.0376,0.147985,-476.217231,-476.208349,-476.207405,-476.253147,31.146,-1696.3551198441,-1706.778671843,-1716.854583856,-1575.5031615341 -gdb_56218,[O-]C(=O)COC1C[NH2+]C1,3.45431,1.09951,0.97366,5.7825,68.71,-0.2492,0.0218,0.271,1231.1626,0.147844,-476.214923,-476.20639,-476.205446,-476.2495,31.234,-1694.9068290721,-1705.5493817121,-1715.625293725,-1573.2146362111 -gdb_56219,CC(N)=[NH+]CCC([O-])=O,3.75057,0.88544,0.75885,8.4196,73.94,-0.2323,0.01,0.2422,1488.5552,0.158596,-456.402097,-456.392093,-456.391149,-456.438208,35.101,-1800.0892601431,-1810.697299788,-1821.366207806,-1672.622101955 -gdb_56220,NC(N)=[NH+]CCC([O-])=O,3.75984,0.89771,0.7678,8.7932,70.49,-0.2309,0.0268,0.2577,1439.5088,0.148615,-472.457852,-472.448614,-472.447669,-472.492228,34.231,-1686.471853094,-1696.6713843801,-1706.746668884,-1564.293340758 -gdb_56221,CC(=[NH2+])NCCC([O-])=O,3.7505,0.88546,0.75886,8.4204,73.94,-0.2323,0.01,0.2422,1488.5398,0.158595,-456.402098,-456.392094,-456.39115,-456.438209,35.101,-1800.0898876521,-1810.6979272971,-1821.366835315,-1672.622729464 -gdb_56222,CC(=N)OCCC(C)=O,4.83063,0.62549,0.56146,3.9791,77.85,-0.2557,-0.0218,0.2339,1961.3868,0.16729,-440.319882,-440.308991,-440.308047,-440.357853,36.987,-1897.1027790521,-1908.043398467,-1919.30530249,-1764.425413637 -gdb_56223,CC(=N)OCCC(N)=O,4.9494,0.63127,0.56575,5.1623,74.11,-0.2565,0.0219,0.2784,1905.173,0.156896,-456.391381,-456.380448,-456.379504,-456.430268,36.771,-1793.3648736991,-1803.389957483,-1814.058865501,-1667.639680495 -gdb_56224,CC(=O)CCCC(=O)C,4.90085,0.5738,0.52182,5.0509,80.42,-0.2396,-0.0119,0.2277,2105.7228,0.177333,-424.278695,-424.26718,-424.266236,-424.319545,38.35,-2019.8617372131,-2031.2999712651,-2043.154871293,-1882.613596242 -gdb_56225,CC(=O)CCCC(=O)N,4.12457,0.59377,0.56224,3.9525,77,-0.2379,-0.0092,0.2287,1968.4198,0.167766,-440.347749,-440.336495,-440.335551,-440.387104,37.777,-1914.5895723551,-1925.3024060031,-1936.564310026,-1782.7806793961 -gdb_56226,CC(=O)CCNC(=O)C,4.22895,0.66941,0.62829,3.5746,77.21,-0.2404,-0.0098,0.2305,1824.9285,0.167292,-440.348282,-440.337007,-440.336063,-440.387424,37.708,-1914.924034652,-1925.6236906111,-1936.885594634,-1782.9814822761 -gdb_56227,CC(=O)CCNC(=O)N,4.31936,0.67963,0.63131,4.0277,73.22,-0.2386,-0.0067,0.2319,1769.5588,0.157392,-456.409456,-456.398845,-456.397901,-456.446619,36.938,-1804.707098874,-1814.9342405561,-1825.603148574,-1677.900080154 -gdb_56228,CC(=O)CCOC(=O)C,4.96495,0.62648,0.56401,4.3526,73.62,-0.2524,-0.0182,0.2342,1936.1344,0.154694,-460.22687,-460.215836,-460.214892,-460.266194,36.232,-1851.0078504391,-1860.9701833231,-1871.6390913411,-1725.917068834 -gdb_56229,CC(=O)CCOC(=O)N,5.12438,0.62881,0.56612,4.9082,69.72,-0.2508,-0.0163,0.2344,1889.663,0.144537,-476.290721,-476.280105,-476.279161,-476.329015,35.801,-1742.4707562541,-1751.806207647,-1761.88211966,-1623.1110143461 -gdb_56230,CC(=O)CNCC(=O)C,2.27651,1.22193,1.08568,0.9469,75.76,-0.2159,-0.0166,0.1994,1260.1688,0.16729,-440.314068,-440.30328,-440.302336,-440.350983,37.264,-1893.4544417261,-1904.459694568,-1915.721598591,-1760.114426807 -gdb_56231,CC(=O)CNCC(=O)N,4.9445,0.65163,0.58565,5.267,74.52,-0.2199,-0.0108,0.2091,1858.5919,0.15634,-456.386681,-456.37594,-456.374996,-456.424041,36.847,-1790.4155813991,-1800.561146911,-1811.230054929,-1663.7321819521 -gdb_56232,CC(=O)C[NH2+]CC([O-])=O,4.22055,0.67521,0.65228,4.5541,69.63,-0.25,-0.0356,0.2144,1719.0201,0.145595,-476.270512,-476.260686,-476.259742,-476.306999,34.024,-1729.7894268731,-1739.6206103761,-1749.696522389,-1609.2957762021 -gdb_56233,CC(=O)COCC(=O)C,3.71716,0.79725,0.747,4.794,73.56,-0.2395,-0.0276,0.2119,1575.9964,0.15397,-460.189318,-460.178503,-460.177559,-460.227532,36.506,-1827.4436324711,-1837.543389826,-1848.212297844,-1701.656315876 -gdb_56234,CC(=O)COCC(=O)N,4.95674,0.67304,0.5993,3.9768,70.49,-0.2435,-0.0234,0.2201,1792.7953,0.143683,-476.263181,-476.252419,-476.251475,-476.30173,35.897,-1725.1891583941,-1734.432993473,-1744.508905486,-1605.9894312811 -gdb_56235,CC(=O)NCCC(=O)N,3.75277,0.85007,0.73629,5.6154,73.43,-0.2281,0.0133,0.2414,1532.0746,0.158581,-456.420987,-456.410625,-456.409681,-456.458317,36.163,-1811.9429051531,-1822.326296576,-1832.995204594,-1685.240680436 -gdb_56236,CC(=O)OCCC(=O)N,5.0666,0.63061,0.56982,5.3248,69.97,-0.2534,0.0178,0.2712,1880.159,0.144412,-476.298037,-476.287054,-476.28611,-476.337965,35.959,-1747.0616120981,-1756.166767688,-1766.242679701,-1628.727219896 -gdb_56237,NC(=[NH2+])CCCC([O-])=O,3.61509,0.87776,0.74846,9.1685,73.88,-0.2311,0.0069,0.238,1486.8377,0.15942,-456.402603,-456.393064,-456.39212,-456.437443,35.03,-1800.406779697,-1811.3066110271,-1821.975519045,-1672.14205757 -gdb_56238,NC(=[NH2+])CNCC([O-])=O,3.21928,0.91037,0.82876,4.965,74.12,-0.1895,0.0191,0.2087,1413.0892,0.147449,-472.417424,-472.407539,-472.406594,-472.452723,36.259,-1661.102919242,-1670.896452205,-1680.971736709,-1539.503597713 -gdb_56239,NC(=[NH2+])COCC([O-])=O,3.76277,0.91793,0.78534,9.4195,67.64,-0.2368,0.0031,0.24,1407.9144,0.134761,-492.315118,-492.305756,-492.304812,-492.350075,33.623,-1609.175921983,-1618.409089409,-1627.8920054171,-1494.099556509 -gdb_56240,NC(=[NH2+])NCCC([O-])=O,3.76111,0.89755,0.76781,8.7867,70.49,-0.2309,0.0267,0.2577,1439.5368,0.148622,-472.457844,-472.448609,-472.447665,-472.492213,34.224,-1686.466833022,-1696.668246835,-1706.744158848,-1564.283928123 -gdb_56241,NC(=[NH2+])OCCC([O-])=O,1.59491,0.88865,0.72604,3.9409,65.3,-0.2568,0.0282,0.285,1663.8949,0.128581,-492.364316,-492.350791,-492.349847,-492.410009,40.762,-1640.048109765,-1646.668957224,-1656.151873232,-1531.708680915 -gdb_56242,C(CC(=O)N)CC(=O)N,4.66285,0.56798,0.56179,4.3462,73.43,-0.2407,0.0301,0.2708,1966.3655,0.157659,-456.420149,-456.40918,-456.408236,-456.458763,37.36,-1811.417052611,-1821.4195460711,-1832.088454089,-1685.52054945 -gdb_56243,C(CNC(=O)N)C(=O)N,4.50515,0.68755,0.62302,2.8876,69.6,-0.2423,0.0333,0.2756,1730.7117,0.147468,-472.480847,-472.470463,-472.469519,-472.517722,36.47,-1700.901422549,-1710.381828521,-1720.457740534,-1580.291055204 -gdb_56244,C(COC(=O)N)C(=O)N,5.13911,0.62739,0.57897,5.1835,66.25,-0.2508,0.0272,0.278,1831.2924,0.134382,-492.361761,-492.351195,-492.350251,-492.400482,35.432,-1638.4448242701,-1646.92247086,-1656.405386868,-1525.730402672 -gdb_56245,C(C(=O)N)NCC(=O)N,5.00799,0.65937,0.59052,5.7612,70.77,-0.2172,0.0242,0.2414,1801.2517,0.146306,-472.457093,-472.446534,-472.44559,-472.49415,36.436,-1685.995573763,-1695.36616566,-1705.442077673,-1565.499413056 -gdb_56246,NC(=O)C[NH2+]CC([O-])=O,4.32645,0.68676,0.65916,5.2745,65.91,-0.2475,0.0073,0.2548,1661.6505,0.135561,-492.342034,-492.332411,-492.331467,-492.378137,33.595,-1626.0659542271,-1635.1353418041,-1644.618257812,-1511.708714067 -gdb_56247,C(C(=O)N)OCC(=O)N,3.71465,0.89185,0.77885,6.1364,66.56,-0.228,0.0024,0.2304,1428.3626,0.134913,-492.336842,-492.327085,-492.326141,-492.372434,34.642,-1622.8079274991,-1631.79322887,-1641.276144878,-1508.13003024 -gdb_56248,CC(=N)OCCC1CC1,5.25315,0.59095,0.55624,2.4698,84.77,-0.2621,0.0371,0.2992,2039.3262,0.193049,-404.348539,-404.338294,-404.33735,-404.385138,36.642,-2051.418537314,-2064.54226054,-2076.990156573,-1904.765291451 -gdb_56249,CC(=N)OCCC1CO1,5.43444,0.60085,0.56422,3.2741,77.83,-0.2643,0.0343,0.2986,1960.1619,0.169067,-440.270504,-440.260503,-440.259559,-440.307006,34.894,-1866.1176396501,-1877.616742075,-1888.878646098,-1732.518463514 -gdb_56250,CC(=N)OCCN1CC1,3.65623,0.82447,0.7116,2.0372,81.39,-0.2317,0.035,0.2667,1629.2159,0.181417,-420.384482,-420.374501,-420.373557,-420.420768,35.506,-1925.368921957,-1937.769127306,-1949.624027334,-1784.896639744 -gdb_56251,CC(=O)CCCC1CC1,5.28757,0.544,0.51699,2.4873,87.24,-0.2411,-0.0069,0.2342,2185.9832,0.203213,-388.307336,-388.296555,-388.295611,-388.34542,37.978,-2174.1674553311,-2187.844013986,-2200.884906024,-2022.068686366 -gdb_56252,CC(=O)CCCC1CO1,5.4112,0.55114,0.52589,3.7217,80.31,-0.2435,-0.0091,0.2344,2104.3496,0.179298,-424.229907,-424.219394,-424.218449,-424.267655,36.214,-1989.2468281211,-2001.3138261911,-2013.16809871,-1850.0521542321 -gdb_56253,CC(=O)CCCN1CC1,5.44501,0.56729,0.53414,3.1105,84.39,-0.2319,-0.0082,0.2236,2093.491,0.191543,-404.340771,-404.330232,-404.329288,-404.378309,36.862,-2046.5440474021,-2059.4832829821,-2071.931179015,-1900.48003249 -gdb_56254,CC(=O)CCOC1CC1,5.46843,0.59149,0.56068,1.6152,80.62,-0.2454,-0.0119,0.2334,2010.8587,0.17904,-424.224274,-424.213764,-424.212819,-424.262055,36.48,-1985.712069924,-1997.7809505211,-2009.6352230401,-1846.538103832 -gdb_56255,CC(=O)COCC1CC1,5.33985,0.6109,0.57123,3.3407,81.3,-0.2432,-0.0087,0.2344,1981.229,0.179085,-424.218156,-424.20763,-424.206685,-424.255896,36.27,-1981.8729698621,-1993.931810315,-2005.786082834,-1842.6732759011 -gdb_56256,CC(=O)COCC1CN1,3.99298,0.78723,0.73402,1.1072,75.79,-0.2443,-0.0238,0.2206,1576.204,0.168816,-440.260038,-440.250001,-440.249057,-440.296817,35.031,-1859.5501304561,-1871.026642557,-1882.28854658,-1726.124774313 -gdb_56257,CC(=O)COCC1CO1,2.38865,1.17055,0.96987,1.8613,70.93,-0.2411,-0.0251,0.2159,1280.0415,0.155906,-460.138288,-460.128319,-460.127375,-460.174767,34.41,-1795.4218482011,-1806.05247817,-1816.721386188,-1668.545803491 -gdb_56258,CC(=O)NCCC1CC1,5.15373,0.59104,0.57669,3.3673,84.65,-0.239,0.0385,0.2776,2006.6886,0.193132,-404.37611,-404.365481,-404.364537,-404.41509,37.212,-2068.719587953,-2081.602347723,-2094.050243756,-1923.5604410191 -gdb_56259,CC(=O)NCCC1CO1,5.3526,0.61775,0.59639,2.5985,77.22,-0.243,0.0335,0.2765,1887.136,0.169181,-440.299077,-440.288674,-440.28773,-440.337163,35.529,-1884.0474543071,-1895.294298114,-1906.556202137,-1751.442252427 -gdb_56260,CC(=O)NCCN1CC1,5.14731,0.62962,0.60746,4.3044,81.49,-0.2354,0.0363,0.2717,1892.9218,0.181281,-420.408846,-420.398365,-420.397421,-420.447072,36.214,-1940.657551233,-1952.744002082,-1964.59890211,-1801.40263648 -gdb_56261,CC(=O)OCCC1CC1,5.41925,0.59248,0.55935,1.9618,80.49,-0.2646,0.0202,0.2848,2011.6405,0.180559,-424.256027,-424.245679,-424.244735,-424.293629,35.848,-2005.6373632011,-2017.807900256,-2029.662800284,-1866.351072998 -gdb_56262,CC(=O)OCCC1CO1,5.65019,0.59933,0.56577,3.2474,73.56,-0.2669,0.017,0.2839,1938.6386,0.156549,-460.177926,-460.167806,-460.166861,-460.215506,34.113,-1820.2950499431,-1830.830926053,-1841.499206562,-1694.109892642 -gdb_56263,CC(=O)OCCN1CC1,5.56381,0.61434,0.57884,2.647,77.53,-0.2406,0.0181,0.2587,1928.9255,0.1688,-440.288443,-440.27828,-440.277335,-440.325872,34.776,-1877.374523601,-1888.771969568,-1900.033246082,-1744.3570483081 -gdb_56264,C1CC1CCCC(=O)N,5.2862,0.54383,0.52585,3.3297,83.67,-0.2427,0.0359,0.2786,2126.8231,0.193213,-404.378106,-404.367528,-404.366584,-404.415668,37.574,-2069.972095917,-2082.886858646,-2095.334754679,-1923.923141221 -gdb_56265,NC(=O)CCCC1CO1,5.3708,0.55053,0.53586,3.8115,76.77,-0.245,0.0331,0.278,2044.9601,0.169197,-440.300936,-440.290528,-440.289584,-440.338535,35.841,-1885.213993538,-1896.4576998001,-1907.719603823,-1752.303194775 -gdb_56266,C1CN1CCCC(=O)N,5.46778,0.5786,0.54018,3.5145,80.83,-0.2303,0.0351,0.2654,2023.7623,0.18131,-420.41184,-420.401287,-420.400343,-420.44979,36.535,-1942.536313179,-1954.57758338,-1966.432483408,-1803.108205942 -gdb_56267,C1CC1OCCC(=O)N,5.56973,0.59427,0.56641,2.5872,76.94,-0.2429,0.0314,0.2744,1955.5988,0.168934,-440.295329,-440.284975,-440.284031,-440.332908,36.143,-1881.695550575,-1892.973142323,-1904.235046346,-1748.772201632 -gdb_56268,C1CC1COCC(=O)N,2.91898,0.94255,0.83652,3.4231,75.46,-0.2322,0.0369,0.2691,1444.7396,0.169935,-440.293764,-440.283844,-440.2829,-440.330292,35.583,-1880.71349899,-1892.263429644,-1903.525333667,-1747.130638088 -gdb_56269,NC(=O)COCC1CN1,4.55159,0.75708,0.71654,1.2865,72.22,-0.2448,0.024,0.2688,1582.787,0.159113,-456.334704,-456.325045,-456.324101,-456.370697,34.394,-1757.799546106,-1768.624076356,-1779.292984374,-1630.258341856 -gdb_56270,NC(=O)COCC1CO1,2.56468,1.09459,0.93488,2.2197,67.29,-0.2409,0.0253,0.2662,1289.1344,0.146094,-476.21342,-476.203829,-476.202885,-476.249385,33.809,-1693.963683045,-1703.942331163,-1714.018243176,-1573.142472676 -gdb_56271,C1CC1CCNC(=O)N,5.65859,0.56732,0.55125,3.4963,80.89,-0.2409,0.0607,0.3016,2032.5874,0.182929,-420.43708,-420.426952,-420.426008,-420.473976,36.648,-1958.374640339,-1970.682601865,-1982.537501893,-1818.285138616 -gdb_56272,NC(=O)NCCC1CO1,5.5816,0.62858,0.59999,2.9531,73.11,-0.2484,0.0559,0.3043,1826.9863,0.15902,-456.360164,-456.350313,-456.349369,-456.396354,34.969,-1773.775925246,-1784.4799737681,-1795.148881786,-1646.358340269 -gdb_56273,C1CN1CCNC(=O)N,4.49503,0.71189,0.66594,3.0522,76.68,-0.2285,0.0573,0.2858,1706.7443,0.171313,-436.470866,-436.460943,-436.459998,-436.507187,35.643,-1830.971488069,-1842.518908687,-1853.780185201,-1696.898542638 -gdb_56274,C1CC1CCOC(=O)N,5.60593,0.59455,0.56147,2.4003,76.57,-0.2638,0.0596,0.3234,1964.6409,0.170424,-440.319928,-440.31,-440.309056,-440.356526,35.409,-1897.131644466,-1908.676555048,-1919.938459071,-1763.592709194 -gdb_56275,NC(=O)OCCC1CO1,5.91084,0.59937,0.56647,3.4393,69.65,-0.2659,0.0564,0.3223,1895.6761,0.146409,-476.241883,-476.232171,-476.231227,-476.278661,33.666,-1711.824471712,-1721.727191241,-1731.803103254,-1591.51342616 -gdb_56276,C1CN1CCOC(=O)N,3.92788,0.81174,0.70636,3.3195,73.1,-0.2358,0.0577,0.2936,1583.9988,0.158718,-456.353023,-456.343397,-456.342452,-456.389221,34.286,-1769.2948834771,-1780.140121524,-1790.808402033,-1641.882318572 -gdb_56277,[O-]C(=O)CCCC1C[NH2+]1,2.95959,1.00493,0.82538,6.9967,75.7,-0.2393,0.0386,0.2779,1408.673,0.171221,-440.29781,-440.288654,-440.287709,-440.332847,33.551,-1883.2524004041,-1895.2817479341,-1906.543024448,-1748.7339235831 -gdb_56278,[O-]C(=O)CC[NH2+]C1CC1,4.78789,0.71486,0.65125,6.2763,76.91,-0.2477,0.0292,0.2769,1703.8984,0.17128,-440.300846,-440.291667,-440.290722,-440.335942,33.658,-1885.157517728,-1897.172432551,-1908.433709065,-1750.676063938 -gdb_56279,[O-]C(=O)C[NH2+]CC1CC1,4.87184,0.64651,0.63058,5.4727,76.26,-0.247,0.0223,0.2692,1796.5655,0.171345,-440.29936,-440.29005,-440.289106,-440.334894,33.814,-1884.225039354,-1896.157750498,-1907.419654521,-1750.018434506 -gdb_56280,[O-]C(=O)C[NH2+]CC1CN1,4.97906,0.64787,0.63129,4.3107,72.78,-0.2526,0.0168,0.2693,1762.7698,0.16008,-456.33788,-456.328698,-456.327754,-456.373425,32.877,-1759.79251469,-1770.9163667331,-1781.585274751,-1631.970186408 -gdb_56281,[O-]C(=O)C[NH2+]CC1CO1,5.1746,0.65402,0.6382,4.4489,69.18,-0.2522,0.0177,0.2698,1722.8779,0.147376,-476.221042,-476.211955,-476.21101,-476.256626,32.06,-1698.7465566431,-1709.041469297,-1719.116753801,-1577.686265345 -gdb_56282,CC(=N)OCCCC#C,6.30061,0.5249,0.49043,1.6722,83.71,-0.2653,0.0326,0.2979,2184.3806,0.167988,-403.127905,-403.117233,-403.116289,-403.164896,37.305,-1913.311336522,-1924.390007917,-1935.65191194,-1780.275035959 -gdb_56283,CC(=N)OCCCC#N,6.43798,0.52601,0.49219,4.3773,78.77,-0.2721,0.024,0.2961,2141.1858,0.157863,-419.239545,-419.229202,-419.228258,-419.276569,35.19,-1834.7622699381,-1845.158211541,-1855.827119559,-1708.124051139 -gdb_56284,CC(=O)CCCCC#C,6.71029,0.48214,0.45609,2.3872,86.21,-0.245,-0.0108,0.2342,2341.5797,0.178264,-387.088141,-387.076942,-387.075998,-387.12676,38.614,-2036.9632399901,-2048.600394395,-2060.455294423,-1898.571150112 -gdb_56285,CC(=O)CCCCC#N,6.7866,0.48024,0.45474,3.7882,81.14,-0.2536,-0.0186,0.2351,2303.9147,0.16814,-403.197007,-403.186203,-403.185258,-403.235322,36.46,-1956.6734634401,-1967.669303647,-1978.930580161,-1824.467984793 -gdb_56286,CC(=O)CCNCC#N,6.81786,0.50363,0.47512,3.6565,78.16,-0.2494,-0.0208,0.2285,2201.9571,0.156871,-419.229186,-419.218569,-419.217625,-419.266866,35.672,-1828.2619042071,-1838.485908344,-1849.154816362,-1702.035331312 -gdb_56287,CC(=O)CCOCC#C,6.71731,0.52501,0.49288,1.4536,79.7,-0.2497,-0.0148,0.2349,2159.2119,0.154138,-422.999262,-422.988322,-422.987378,-423.037453,36.914,-1844.85763473,-1854.8795809691,-1865.548488987,-1719.3119091001 -gdb_56288,CC(=O)CCOCC#N,6.76345,0.52365,0.49194,3.3816,74.65,-0.259,-0.0235,0.2355,2122.7703,0.143883,-439.105177,-439.094612,-439.093667,-439.143147,34.848,-1762.7160791211,-1772.084160982,-1782.159445486,-1643.4090479691 -gdb_56289,CC(=O)CNCCC#N,4.21016,0.6033,0.58212,5.1764,77.39,-0.2391,-0.0254,0.2137,1912.1901,0.157282,-419.233937,-419.223466,-419.222521,-419.271285,35.593,-1831.2431994661,-1841.558819917,-1852.227100426,-1704.808293583 -gdb_56290,CC(=O)COCCC#C,7.19217,0.52781,0.49793,3.3241,79.89,-0.248,-0.0135,0.2345,2146.8027,0.154123,-422.999158,-422.988207,-422.987262,-423.037406,36.913,-1844.7923737941,-1854.807417434,-1865.475697943,-1719.282416177 -gdb_56291,CC(=O)COCCC#N,7.26958,0.52611,0.49676,4.3055,74.92,-0.2571,-0.0219,0.2352,2110.0052,0.143877,-439.106931,-439.096346,-439.095402,-439.144989,34.838,-1763.816729907,-1773.172261588,-1783.248173601,-1644.5649195471 -gdb_56292,CC(=O)NCCCC#C,4.83164,0.5413,0.53817,3.3607,83.56,-0.2444,0.0321,0.2765,2089.8309,0.168069,-403.156254,-403.145204,-403.14426,-403.195368,37.859,-1931.100589163,-1941.942062156,-1953.203966179,-1799.396490207 -gdb_56293,CC(=O)NCCCC#N,4.52468,0.57464,0.56098,5.4718,78.05,-0.253,0.0202,0.2732,1972.344,0.157933,-419.264686,-419.254046,-419.253102,-419.302962,35.783,-1850.538473707,-1860.748045137,-1871.416953155,-1724.685896176 -gdb_56294,CC(=O)OCCCC#C,6.56653,0.52538,0.49237,1.4681,79.34,-0.2651,0.0154,0.2805,2157.0801,0.155543,-423.035678,-423.024904,-423.02396,-423.073695,36.502,-1867.7090024741,-1877.835115207,-1888.504023225,-1742.054090278 -gdb_56295,CC(=O)OCCCC#N,6.64906,0.52303,0.49077,2.747,74.34,-0.279,0.0064,0.2855,2121.3677,0.145358,-439.14358,-439.133203,-439.132258,-439.181332,34.364,-1786.8143072481,-1796.300360801,-1806.375645305,-1667.370479134 -gdb_56296,C#CCCCCC(=O)N,6.943,0.48433,0.46033,3.4613,82.56,-0.2466,0.0322,0.2788,2281.7619,0.168135,-403.159063,-403.148022,-403.147078,-403.197312,38.265,-1932.863261944,-1943.710382518,-1954.972286541,-1800.616367703 -gdb_56297,C(CCC(=O)N)CC#N,7.03194,0.48262,0.45845,4.9188,77.46,-0.255,0.0245,0.2796,2244.7687,0.157961,-419.268131,-419.257465,-419.256521,-419.306261,36.133,-1852.700242212,-1862.893498408,-1873.562406426,-1726.756048367 -gdb_56298,C(CNCC#N)C(=O)N,7.11207,0.50635,0.47828,4.6794,74.45,-0.2487,0.021,0.2697,2145.3247,0.146734,-435.300417,-435.289971,-435.289027,-435.33811,35.311,-1724.355826442,-1733.797954365,-1743.873866378,-1604.514785131 -gdb_56299,C#CCOCCC(=O)N,7.03719,0.52787,0.4956,2.5393,75.9,-0.251,0.0292,0.2802,2104.6681,0.143717,-439.070707,-439.059706,-439.058762,-439.109916,36.71,-1741.0858438911,-1750.1803318281,-1760.256243841,-1622.55629639 -gdb_56300,C(COCC#N)C(=O)N,7.08536,0.52666,0.49474,4.2414,70.86,-0.2601,0.0106,0.2706,2067.775,0.133508,-455.176801,-455.166213,-455.165268,-455.215402,34.626,-1659.0566123931,-1667.521081294,-1677.003369793,-1546.522913387 -gdb_56301,C(CNCC(=O)N)C#N,4.09518,0.61978,0.5967,6.0229,73.73,-0.2406,0.0185,0.2591,1836.0817,0.14716,-435.305684,-435.295362,-435.294418,-435.34274,35.257,-1727.660916345,-1737.180855384,-1747.256767397,-1607.420151801 -gdb_56302,C#CCCOCC(=O)N,7.40004,0.5312,0.5022,4.1678,76.16,-0.2496,0.0249,0.2745,2089.7662,0.144043,-439.068697,-439.057984,-439.05704,-439.10657,36.537,-1739.824550801,-1749.09976133,-1759.175673343,-1620.456651276 -gdb_56303,C(COCC(=O)N)C#N,7.48009,0.52979,0.50076,5.4094,71.19,-0.2585,0.0176,0.2761,2052.9198,0.133704,-455.176714,-455.166306,-455.165362,-455.214571,34.52,-1659.0020191101,-1667.579439631,-1677.062355639,-1546.001453408 -gdb_56304,C#CCCCNC(=O)N,5.77497,0.52117,0.50645,3.4047,79.79,-0.2456,0.0508,0.2964,2123.8719,0.157916,-419.217369,-419.206841,-419.205897,-419.254633,37.307,-1820.846630354,-1831.126482792,-1841.79539081,-1694.359013715 -gdb_56305,C(CC#N)CNC(=O)N,5.67447,0.52406,0.51236,4.5617,74.75,-0.258,0.0332,0.2912,2068.7267,0.147707,-435.325989,-435.315837,-435.314893,-435.36309,35.214,-1740.40248659,-1750.029102159,-1760.105014172,-1620.189959951 -gdb_56306,C#CCCCOC(=O)N,6.95325,0.52603,0.49358,2.197,75.38,-0.2642,0.0532,0.3174,2111.6442,0.145347,-439.09975,-439.089369,-439.088425,-439.136831,36.102,-1759.310587778,-1768.794131295,-1778.870043308,-1639.445701125 -gdb_56307,C(CC#N)COC(=O)N,7.04074,0.52385,0.4921,3.4964,70.39,-0.2774,0.0319,0.3093,2075.2701,0.135094,-455.207911,-455.197878,-455.196933,-455.244842,34.028,-1678.5784173831,-1687.391153779,-1696.873442278,-1564.996778347 -gdb_56308,[O-]C(=O)CC[NH2+]CC#C,4.01664,0.7081,0.63004,5.9763,75.49,-0.2507,0.0184,0.2691,1708.7648,0.146513,-439.078256,-439.068706,-439.067762,-439.113801,34.054,-1745.8229093321,-1755.827912828,-1765.903824841,-1624.994168855 -gdb_56309,[O-]C(=O)C[NH2+]CCC#C,4.15188,0.61578,0.60193,4.9817,74.69,-0.253,0.0168,0.2698,1835.6825,0.146248,-439.077736,-439.067962,-439.067018,-439.113931,34.536,-1745.4966046521,-1755.3610461321,-1765.436958145,-1625.075745025 -gdb_56310,[O-]C(=O)C[NH2+]CCC#N,4.15892,0.61571,0.60142,5.2388,69.78,-0.264,0.0065,0.2705,1800.13,0.136042,-455.183993,-455.174595,-455.173651,-455.21996,32.49,-1663.569657121,-1672.7808617321,-1682.26377774,-1549.3830994091 -gdb_56311,CC(=N)OCCCC=O,6.41895,0.49513,0.47006,3.3577,79.15,-0.2526,-0.0224,0.2302,2263.2343,0.167933,-440.308908,-440.29817,-440.297225,-440.346857,36.112,-1890.216495286,-1901.253123578,-1912.514400092,-1757.525324673 -gdb_56312,CC(=N)OCCNC=O,4.36358,0.64799,0.60887,2.5366,75.6,-0.2583,0.0223,0.2807,1824.5506,0.158053,-456.379631,-456.369419,-456.368475,-456.416804,35.01,-1785.9916429491,-1796.469160722,-1807.13806874,-1659.190899319 -gdb_56313,CC(=N)OCCOC=N,2.66742,0.93339,0.77166,4.6456,75.77,-0.257,0.0154,0.2725,1519.2856,0.157156,-456.343075,-456.332806,-456.331861,-456.38054,35.043,-1763.052423945,-1773.494173705,-1784.162454214,-1636.434912943 -gdb_56314,CC(=N)OCCOC=O,2.70708,0.89763,0.72281,3.8705,71.08,-0.2765,0.0036,0.2801,1544.9302,0.145127,-476.249127,-476.23913,-476.238186,-476.285824,33.959,-1716.370146908,-1726.0940263721,-1736.169938385,-1596.008273127 -gdb_56315,CC(=O)CCCCC=O,6.60227,0.45505,0.4361,3.5023,81.47,-0.247,-0.0207,0.2263,2427.0421,0.178141,-424.265536,-424.254323,-424.253379,-424.30482,37.397,-2011.6043462821,-2023.232088052,-2035.08698808,-1873.373526217 -gdb_56316,CC(=O)CCCNC=O,4.75966,0.53427,0.51572,3.1168,78.15,-0.248,-0.0146,0.2333,2125.7542,0.16827,-440.337989,-440.327139,-440.326194,-440.376717,36.465,-1908.4650845151,-1919.431431799,-1930.692708313,-1776.2627434131 -gdb_56317,CC(=O)CCCOC=N,7.21686,0.48187,0.45679,5.7513,79.86,-0.2517,-0.0163,0.2354,2328.4892,0.167249,-440.305143,-440.293993,-440.293049,-440.345093,36.493,-1887.8539239011,-1898.632018485,-1909.893922508,-1756.4183987971 -gdb_56318,CC(=O)CCCOC=O,5.58767,0.51304,0.48646,5.9204,74.71,-0.2565,-0.0211,0.2354,2180.7545,0.155316,-460.20887,-460.198148,-460.197204,-460.247771,35.355,-1839.7126884391,-1849.8708041311,-1860.5397121491,-1714.356470527 -gdb_56319,CC(=O)CCOCC=O,7.337,0.48589,0.4609,3.2744,74.21,-0.2541,-0.0289,0.2252,2271.5063,0.153742,-460.180097,-460.169029,-460.168085,-460.219233,35.942,-1821.6573719821,-1831.59836956,-1842.267277578,-1696.448618685 -gdb_56320,CC(=O)COCCC=O,3.81783,0.60108,0.57782,1.9353,73.75,-0.2444,-0.0333,0.2111,1907.8678,0.154413,-460.176064,-460.165305,-460.164361,-460.214544,35.697,-1819.1266281851,-1829.261526044,-1839.930434062,-1693.506228984 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-gdb_56521,CC(N)(C#N)C(O)C#C,2.63011,1.24851,1.06442,5.3629,74.4,-0.2577,0.0038,0.2615,1169.6975,0.132773,-417.970141,-417.959862,-417.958918,-418.00476,37.544,-1666.051455216,-1674.710451907,-1684.193367915,-1551.275039044 -gdb_56522,CC(N)(C#N)C(O)C#N,2.67397,1.24834,1.06345,1.8647,69.51,-0.2865,-0.0081,0.2784,1147.3931,0.122311,-434.074931,-434.064947,-434.064003,-434.1095,35.622,-1583.203951982,-1591.1588835751,-1600.048803578,-1474.773534327 -gdb_56523,CC(O)(C#C)C(N)C#N,1.93958,1.63659,1.11919,3.863,74.34,-0.2593,0.0124,0.2717,1132.382,0.132997,-417.973835,-417.963739,-417.962794,-418.008326,37.255,-1668.3694734621,-1677.1433043001,-1686.625592799,-1553.5127361381 -gdb_56524,CC(O)(C#C)C(O)C#C,2.67064,1.2376,1.0588,0.2736,76.39,-0.2548,0.0194,0.2743,1181.7273,0.130019,-421.743622,-421.732977,-421.732033,-421.778598,39.019,-1684.7838538841,-1693.21380979,-1702.696725798,-1570.5916485911 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-gdb_56529,CC(O)(C#N)C(O)C#N,2.68057,1.2542,1.07035,0.7178,65.93,-0.307,-0.0194,0.2875,1128.998,0.109407,-453.952941,-453.943101,-453.942157,-453.987452,34.834,-1518.9250675671,-1526.0818077121,-1534.3787317101,-1417.195818523 -gdb_56530,CC(C#C)C(C)(C)C=O,2.27229,1.27905,1.08271,2.147,84.32,-0.251,-0.0251,0.2259,1242.0824,0.177783,-387.07603,-387.065184,-387.06424,-387.111273,39.983,-2029.3634784911,-2041.2221435731,-2053.077043601,-1888.8529182291 -gdb_56531,CC(C#C)C(C)(O)C=O,2.42208,1.2827,1.09686,2.3151,77.45,-0.2557,-0.0332,0.2225,1192.6767,0.153863,-423.005733,-422.995052,-422.994108,-423.041193,38.823,-1848.9182454691,-1859.1027165391,-1869.771624557,-1721.6587927601 -gdb_56532,CC(C#N)C(C)(C)C=O,2.26156,1.29553,1.09411,2.9953,79.08,-0.2676,-0.0388,0.2289,1212.2376,0.167551,-403.18503,-403.174536,-403.173592,-403.220135,37.89,-1949.157788147,-1960.348156144,-1971.610060167,-1814.9380056101 -gdb_56533,CC(C#N)C(C)(O)C=O,2.37803,1.3011,1.11123,1.7505,72.17,-0.2725,-0.0473,0.2251,1164.7066,0.143524,-439.113435,-439.103089,-439.102145,-439.148621,36.847,-1767.898048443,-1777.4035547751,-1787.479466788,-1646.844032235 -gdb_56534,CC(C)(C=O)C(O)C#C,2.62142,1.16834,1.02527,3.3832,77.35,-0.2456,-0.0245,0.2211,1236.643,0.154034,-422.998355,-422.987555,-422.986611,-423.034077,38.876,-1844.2884840671,-1854.398281566,-1865.067189584,-1717.1934387161 -gdb_56535,CC(C)(C=O)C(O)C#N,2.62269,1.17555,1.03003,1.9147,72.16,-0.2623,-0.041,0.2213,1209.877,0.1437,-439.103264,-439.092854,-439.091909,-439.138785,36.815,-1761.5156544041,-1770.98100016,-1781.056284664,-1640.671853711 -gdb_56536,CC(O)(C=O)C(O)C#C,2.66874,1.24305,1.05726,3.6696,70.68,-0.255,-0.0339,0.2211,1167.425,0.130169,-458.925455,-458.91498,-458.914035,-458.960772,37.625,-1662.2098451181,-1670.745850045,-1680.228138544,-1547.9755967221 -gdb_56537,CC(O)(C=O)C(O)C#N,2.05692,1.44162,1.3471,3.2783,65.22,-0.2713,-0.0585,0.2128,1061.9382,0.121069,-475.036644,-475.027101,-475.026157,-475.070786,34.4,-1583.3777719751,-1591.609435037,-1600.49935504,-1474.783574471 -gdb_56538,CC(=O)C(O)C(O)C#C,2.81966,1.1409,0.8739,2.7058,71.8,-0.257,-0.032,0.2251,1298.2617,0.131208,-458.937005,-458.926717,-458.925773,-458.972732,36.657,-1669.4575740681,-1678.110923178,-1687.5938391861,-1555.480604362 -gdb_56539,CC(=O)C(O)C(O)C#N,2.82569,1.14597,0.87393,4.3332,66.51,-0.2817,-0.0485,0.2333,1272.323,0.120875,-475.041652,-475.03177,-475.030825,-475.077095,34.577,-1586.5203370471,-1594.539274558,-1603.4285670521,-1478.742528752 -gdb_56540,CC(C#C)C(C)C(C)=O,1.89573,1.41699,0.975,2.4516,84.38,-0.241,-0.0116,0.2294,1317.9319,0.178012,-387.086319,-387.075235,-387.074291,-387.122857,39.766,-2035.8199185921,-2047.5292365321,-2059.38413656,-1896.1219824851 -gdb_56541,CC(C#C)C(C)C(N)=O,1.93058,1.45969,0.96974,2.9588,80.84,-0.2435,0.0248,0.2682,1282.5577,0.168271,-403.15845,-403.147771,-403.146827,-403.194736,38.957,-1932.4785989271,-1943.5528777591,-1954.814781782,-1798.9999045191 -gdb_56542,CC(C#C)C([NH3+])C([O-])=O,2.8985,1.0594,0.9278,4.3288,73.33,-0.2572,0.0082,0.2654,1295.5244,0.146111,-439.088321,-439.078519,-439.077575,-439.123186,35.919,-1752.1387874171,-1761.9856586451,-1772.061570658,-1630.88334082 -gdb_56543,CC(C#C)C(O)C(C)=O,2.80612,1.0299,0.96169,2.7762,78.14,-0.2568,-0.0341,0.2227,1323.3433,0.154743,-423.014522,-423.003978,-423.003034,-423.050277,37.923,-1854.4334220701,-1864.7038618731,-1875.3727698911,-1727.3590845161 -gdb_56544,CC(C#C)C(O)C(N)=O,2.89781,1.02575,0.98181,3.9186,74.31,-0.2533,0.0076,0.2609,1287.7365,0.144627,-439.086957,-439.076641,-439.075697,-439.122406,37.511,-1751.2828651411,-1760.807196743,-1770.883108756,-1630.3938838001 -gdb_56545,CC(C#C)N(C)C(C)=O,2.56259,1.08974,0.98965,3.287,82.75,-0.239,0.0254,0.2644,1331.9667,0.167365,-403.146365,-403.135433,-403.134488,-403.183243,38.53,-1924.895152662,-1935.810671717,-1947.071948231,-1791.787943582 -gdb_56546,CC(C#C)N(C)C(N)=O,2.60527,1.10225,0.99443,3.4385,78.71,-0.2352,0.0393,0.2745,1295.8405,0.156876,-419.209779,-419.199101,-419.198157,-419.246522,38,-1816.0838370441,-1826.269563132,-1836.93847115,-1689.2692882161 -gdb_56547,CC(C#N)C(C)C(C)=O,1.9499,1.38419,0.98043,4.3614,79.26,-0.2549,-0.025,0.2299,1297.6963,0.167729,-403.194825,-403.184056,-403.183112,-403.23168,37.676,-1955.304238802,-1966.3220418241,-1977.583945847,-1822.182597015 -gdb_56548,CC(C#N)C(C)C(N)=O,1.95209,1.46868,0.9792,2.9652,75.78,-0.2559,0.0108,0.2667,1253.3871,0.158037,-419.267387,-419.257066,-419.256122,-419.303317,36.88,-1852.233375516,-1862.6431223171,-1873.312030335,-1724.908661871 -gdb_56549,CC(C#N)C(N)C(N)=O,2.80269,1.01849,1.00611,3.8137,72.56,-0.2477,0.0008,0.2485,1273.7019,0.147182,-435.311521,-435.301371,-435.300426,-435.346942,36.468,-1731.3236863781,-1740.9515569651,-1751.026841469,-1610.056944619 -gdb_56550,CC(C#N)C(O)C(C)=O,2.8127,1.03244,0.96405,4.9358,72.79,-0.2856,-0.0485,0.2371,1296.0488,0.144442,-439.122257,-439.112047,-439.111102,-439.157944,35.841,-1773.433932841,-1783.0247803971,-1793.100064901,-1652.694298642 -gdb_56551,CC(C#N)C(O)C(N)=O,2.89021,1.02857,0.98747,5.7041,69.08,-0.2807,-0.0081,0.2726,1259.6283,0.134615,-455.194809,-455.184964,-455.18402,-455.229933,35.235,-1670.3567944651,-1679.287502553,-1688.770418561,-1555.641246666 -gdb_56552,CC(C#N)N(C)C(C)=O,2.56008,1.07577,1.01264,4.2315,77.59,-0.2576,0.01,0.2676,1304.2417,0.156889,-419.254158,-419.243568,-419.242624,-419.290565,36.539,-1843.932058955,-1854.173005835,-1864.841913853,-1716.9066671031 -gdb_56553,CC(C#N)N(C)C(N)=O,2.54443,1.10866,1.0222,3.8724,73.62,-0.2545,0.0211,0.2756,1263.2052,0.146609,-435.317315,-435.30706,-435.306115,-435.353255,35.97,-1734.959473524,-1744.521455666,-1754.59674017,-1614.018408936 -gdb_56554,CC(C([NH3+])C#C)C([O-])=O,2.8419,1.14729,0.84644,5.9256,74.41,-0.2515,0.0125,0.2641,1313.9083,0.146237,-439.088098,-439.078472,-439.077527,-439.122787,35.474,-1751.9988529101,-1761.9561657221,-1772.031450226,-1630.6329647291 -gdb_56555,CC(C(N)C#N)C(N)=O,2.81322,1.13814,0.84216,4.1089,73.41,-0.25,0.0088,0.2587,1314.876,0.147562,-435.31197,-435.302055,-435.301111,-435.347694,35.848,-1731.605437919,-1741.380773121,-1751.456685134,-1610.528831387 -gdb_56556,CC(C(O)C#C)C(C)=O,2.72704,1.08957,0.91573,3.512,78.29,-0.2427,-0.0154,0.2273,1331.6467,0.154466,-423.010029,-422.999211,-422.998267,-423.046191,38.527,-1851.614024133,-1861.71252647,-1872.381434488,-1724.7950827421 -gdb_56557,CC(C(O)C#C)C(N)=O,2.83201,1.14403,0.846,3.5362,74.63,-0.2412,0.0126,0.2539,1318.8978,0.144927,-439.083329,-439.073128,-439.072184,-439.119088,37.333,-1749.0062624891,-1758.602757626,-1768.678669639,-1628.311808938 -gdb_56558,CC(C(O)C#N)C(C)=O,2.77334,1.0707,0.92088,3.7714,72.99,-0.2606,-0.0313,0.2293,1310.9568,0.144043,-439.115537,-439.105047,-439.104103,-439.151978,36.467,-1769.2170723611,-1778.632217397,-1788.70812941,-1648.950579948 -gdb_56559,CC(C(O)C#N)C(N)=O,2.8522,1.07589,0.92746,5.0231,69.41,-0.2624,0.0047,0.2671,1275.4136,0.133885,-455.187776,-455.177462,-455.176518,-455.223573,36.094,-1665.943523668,-1674.5799300351,-1684.062846043,-1551.6502894261 -gdb_56560,NC(=O)C(O)C(O)C#C,2.94018,1.16346,0.8661,3.4803,67.91,-0.2601,0.008,0.268,1264.6982,0.121822,-475.013343,-475.003757,-475.002812,-475.047895,35.374,-1568.7561847661,-1576.960864941,-1585.850157435,-1460.419265952 -gdb_56561,NC(=O)C(O)C(O)C#N,2.94279,1.16691,0.8684,4.9783,62.76,-0.2808,-0.0114,0.2694,1238.2081,0.111394,-491.117408,-491.108165,-491.107221,-491.151765,33.419,-1485.4537375071,-1492.984473016,-1501.281397014,-1383.371828405 -gdb_56562,NC(C#C)C(N)C(N)=O,2.8448,1.0403,0.94783,3.3243,74.92,-0.2251,0.0303,0.2553,1296.3638,0.147557,-435.248239,-435.238065,-435.237121,-435.283469,37.227,-1691.61366184,-1701.226472211,-1711.302384224,-1570.227065862 -gdb_56563,NC(C([NH3+])C#C)C([O-])=O,2.83206,1.17416,0.87061,6.1104,71.15,-0.2367,0.0058,0.2425,1273.2458,0.135179,-455.131574,-455.122029,-455.121085,-455.165935,35.243,-1630.6762628501,-1639.7952236381,-1649.278139646,-1515.4819256841 -gdb_56564,[NH3+]C(C#C)C(O)C([O-])=O,3.14706,1.06852,0.93695,4.5974,67.41,-0.2542,0.0073,0.2615,1244.7028,0.122937,-475.010004,-475.000668,-474.999724,-475.044435,33.968,-1566.6609322151,-1575.0224896401,-1583.9124096431,-1458.2480848121 -gdb_56565,NC(C#N)C(N)C(N)=O,2.7724,1.0482,0.99788,5.4693,69.24,-0.2495,-0.0022,0.2473,1250.172,0.136326,-451.354096,-451.343942,-451.342998,-451.389827,35.993,-1609.435710709,-1618.171891007,-1627.654807015,-1494.740870707 -gdb_56566,NC(C#N)C(O)C(N)=O,2.92258,1.04132,0.99525,6.002,65.66,-0.2632,-0.0137,0.2495,1232.1513,0.123655,-471.236352,-471.226613,-471.225668,-471.271627,34.717,-1547.821229508,-1555.929273297,-1564.818565791,-1439.577809535 -gdb_56567,[NH3+]C(C(O)C#C)C([O-])=O,2.9286,1.17004,0.86163,4.6131,66.55,-0.2593,-0.0061,0.2532,1261.3132,0.122962,-475.013609,-475.004423,-475.003479,-475.047838,33.819,-1568.9231021601,-1577.3787859351,-1586.268705938,-1460.3834979391 -gdb_56568,NC(C(O)C#N)C(N)=O,2.90472,1.16272,0.85736,3.7568,66.18,-0.2518,-0.0045,0.2473,1261.1533,0.123864,-471.234859,-471.225281,-471.224337,-471.26952,34.752,-1546.884358571,-1555.093431309,-1563.983351312,-1438.255648072 -gdb_56569,CC(C#C)C(C)C1CC1,2.03496,1.36635,0.86962,0.5895,91.06,-0.2524,0.0575,0.3099,1400.747,0.203286,-351.114525,-351.104023,-351.103078,-351.149969,39.607,-2189.8526702951,-2203.7049314701,-2216.745195999,-2036.3533012421 -gdb_56570,CC(C#C)C(C)C1CO1,2.09333,1.35635,0.87244,1.5087,83.64,-0.2614,0.0492,0.3106,1355.4587,0.179384,-387.038408,-387.028125,-387.027181,-387.073805,37.852,-2005.7553348931,-2017.9672875421,-2029.82218757,-1865.3414110171 -gdb_56571,CC(C#C)C(C)N1CC1,2.82807,0.98452,0.95129,1.0441,88.81,-0.2364,0.0581,0.2945,1397.8143,0.191678,-367.152729,-367.142464,-367.14152,-367.187662,38.508,-2065.2218527871,-2078.3336533421,-2090.781549375,-1917.7792006021 -gdb_56572,CC(C#C)C(O)C1CC1,2.83681,0.93319,0.92385,2.0743,84.67,-0.249,0.058,0.3069,1427.5246,0.17966,-387.039919,-387.029477,-387.028533,-387.075595,38.501,-2006.703500992,-2018.8156797101,-2030.670579738,-1866.4646521271 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-gdb_57149,CC(C#CC=O)C1CC1,3.41593,0.70167,0.60907,4.0363,88.35,-0.2617,-0.0566,0.2051,1811.5027,0.156811,-385.858591,-385.848467,-385.847523,-385.896346,34.974,-1893.261168954,-1903.7957900461,-1914.464698064,-1767.6978730721 -gdb_57150,CC(C#CC=O)C1CN1,2.50997,0.9354,0.74781,3.8247,83.2,-0.25,-0.0671,0.1829,1525.1852,0.14587,-401.898336,-401.888497,-401.887553,-401.934805,33.833,-1769.597342815,-1779.421623719,-1789.497535732,-1649.604444326 -gdb_57151,CC(C#CC=O)C1CO1,2.64383,0.91444,0.73334,3.9459,79.51,-0.2667,-0.0624,0.2043,1526.1935,0.132982,-421.779087,-421.769323,-421.768379,-421.815657,33.082,-1707.0384605691,-1716.021251904,-1725.504167912,-1593.846504622 -gdb_57152,CC(C#CC=O)N1CC1,3.20514,0.77223,0.64614,4.1425,85.1,-0.2495,-0.0601,0.1894,1699.8403,0.144851,-401.890787,-401.880921,-401.879977,-401.927323,33.992,-1764.8602773741,-1774.6676155351,-1784.743527548,-1644.9094219881 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-gdb_57157,CC(C(C)=O)C(=O)C#C,2.00746,1.45136,1.0097,4.4764,76.67,-0.2543,-0.0718,0.1825,1217.6333,0.130968,-421.826143,-421.815805,-421.81486,-421.862749,35.802,-1736.5665240731,-1745.189125242,-1754.6714137411,-1623.39715845 -gdb_57158,CC(C(N)=O)C(=O)C#C,2.86949,1.06656,0.95712,2.6021,73.89,-0.2471,-0.0763,0.1708,1263.2286,0.121634,-437.901354,-437.891586,-437.890642,-437.937134,34.589,-1635.1579321281,-1643.249033174,-1652.138953177,-1527.847618038 -gdb_57159,CC(C(N)=O)C(=O)C#N,2.11844,1.48287,1.01454,3.069,67.99,-0.2747,-0.0971,0.1776,1154.6049,0.110233,-453.999172,-453.989416,-453.988472,-454.034877,33.534,-1547.935436146,-1555.144887047,-1563.441811045,-1446.955432848 -gdb_57160,CC(=N)N(C)C(=O)C#C,3.11135,1.21763,0.88463,1.2615,81.13,-0.2538,-0.0482,0.2057,1270.1407,0.13395,-418.002919,-417.993239,-417.992294,-418.038187,34.727,-1686.619945218,-1695.6548198001,-1705.137108299,-1572.250782387 -gdb_57161,CC(=N)N(C)C(=O)C#N,3.10177,1.2243,0.88739,3.5933,75.28,-0.2766,-0.0722,0.2043,1243.2487,0.123371,-434.104022,-434.094643,-434.093699,-434.139058,32.92,-1601.458816301,-1609.7933908391,-1618.683310842,-1493.321445349 -gdb_57162,CC(=O)N(C)C(=N)C#C,2.42071,1.48631,0.93282,1.6548,80.21,-0.2463,-0.0384,0.2079,1225.631,0.133536,-418.002102,-417.992208,-417.991264,-418.038762,34.987,-1686.107270365,-1695.007858021,-1704.490774029,-1572.611600062 -gdb_57163,CC(=O)N(C)C(=N)C#N,2.4479,1.50195,0.94173,5.4767,74.93,-0.2735,-0.0626,0.2109,1195.3668,0.123046,-434.105417,-434.09585,-434.094906,-434.141434,33.078,-1602.334191356,-1610.550794202,-1619.440714205,-1494.812406733 -gdb_57164,CC(=O)N(C)C(=O)C#C,3.21124,1.17747,0.8825,5.8609,75.02,-0.2454,-0.0537,0.1917,1269.2762,0.120396,-437.891117,-437.881137,-437.880193,-437.92738,34.464,-1628.7341224951,-1636.692191633,-1645.5821116361,-1521.726895252 -gdb_57165,CC(=O)N(C)C(=O)C#N,3.22041,1.18645,0.87784,5.8437,69.41,-0.2674,-0.0776,0.1898,1244.9283,0.109777,-453.992156,-453.982394,-453.98145,-454.02967,32.631,-1543.5328330021,-1550.738518849,-1559.035442847,-1443.687993485 -gdb_57166,CN(C(=O)C#C)C(=N)N,3.21772,1.22548,0.8953,0.8334,77.41,-0.2343,-0.049,0.1853,1235.382,0.123055,-434.065985,-434.056561,-434.055617,-434.100484,34.381,-1577.590256468,-1585.896593101,-1594.786513104,-1469.115913183 -gdb_57167,CN(C(=O)C#N)C(=N)N,3.20895,1.23212,0.89754,3.4978,71.65,-0.2525,-0.073,0.1795,1209.0362,0.112432,-450.166488,-450.157326,-450.156382,-450.200855,32.692,-1492.052622151,-1499.634185889,-1507.931109887,-1389.872821645 -gdb_57168,CN(C(=N)C#C)C(=O)N,3.21364,1.22264,0.89066,3.5219,76.23,-0.2477,-0.0454,0.2023,1232.3101,0.123014,-434.078266,-434.068756,-434.067812,-434.113083,34.289,-1585.296694497,-1593.549065356,-1602.438985359,-1477.021899074 -gdb_57169,CN(C(=N)C#N)C(=O)N,3.2142,1.22587,0.89243,1.8353,70.86,-0.2697,-0.0701,0.1995,1206.8881,0.112414,-450.178997,-450.169757,-450.168812,-450.213702,32.518,-1499.902132232,-1507.434750268,-1515.731046757,-1397.934429768 -gdb_57170,CN(C(=O)C#C)C(=O)N,3.24527,1.22926,0.8966,2.179,71.4,-0.2706,-0.0568,0.2138,1211.4804,0.110639,-453.977451,-453.967988,-453.967043,-454.012315,33.464,-1534.305313157,-1541.698624195,-1549.994920684,-1432.79757479 -gdb_57171,CN(C(=O)C#N)C(=O)N,3.24054,1.23269,0.89808,1.9197,65.89,-0.2902,-0.082,0.2082,1186.7946,0.100032,-470.076771,-470.067584,-470.066639,-470.111522,31.724,-1448.025335693,-1454.702658962,-1462.405959446,-1352.824062776 -gdb_57172,NC(=[NH2+])[C-](O)C(=O)C#N,3.12593,1.20039,0.87022,7.7722,73.65,-0.2122,-0.0585,0.1538,1223.2273,0.099429,-470.041313,-470.031883,-470.030939,-470.075378,34.012,-1425.775121571,-1432.299960153,-1440.003888146,-1330.14337748 -gdb_57173,NC(=O)C(O)C(=O)C#C,2.33523,1.39911,1.00234,5.9137,66.01,-0.2646,-0.0746,0.19,1144.0214,0.09774,-473.824074,-473.81471,-473.813766,-473.858769,33.401,-1450.330803759,-1456.897685444,-1464.601613437,-1355.454580504 -gdb_57174,CC(C(N)=O)C(=O)C=O,2.15152,1.35875,1.28272,4.1028,66.18,-0.247,-0.086,0.161,1097.3422,0.120976,-475.072856,-475.062925,-475.06198,-475.108315,34.375,-1606.1011278831,-1614.089317453,-1622.978609947,-1498.333359732 -gdb_57175,CC(=N)N(C)C(=O)C=O,2.80424,1.25551,0.90779,1.3199,73.93,-0.2587,-0.0818,0.1769,1251.1382,0.133791,-455.175892,-455.166044,-455.1651,-455.212329,33.85,-1658.486206712,-1667.415032273,-1676.897948281,-1544.59457823 -gdb_57176,CC(=O)N(C)C(=N)C=O,2.64579,1.33343,0.92182,4.8033,73.75,-0.2581,-0.0618,0.1963,1239.9312,0.13382,-455.184138,-455.174408,-455.173464,-455.219463,33.748,-1663.6606459261,-1672.663517549,-1682.146433557,-1549.071227436 -gdb_57177,CC(=O)N(C)C(=O)C=O,2.76912,1.25494,0.93105,4.2689,68.28,-0.2477,-0.0909,0.1568,1229.6275,0.120694,-475.065371,-475.055558,-475.054614,-475.101078,33.391,-1601.4042230181,-1609.46645865,-1618.356378653,-1493.792077099 -gdb_57178,CN(C(=O)C=O)C(=N)N,2.90429,1.27815,0.90986,1.6728,70.28,-0.2413,-0.0836,0.1577,1216.4237,0.123038,-471.238736,-471.229224,-471.228279,-471.274072,33.392,-1549.317210964,-1557.567699296,-1566.45699179,-1441.11206904 -gdb_57179,CN(C(=N)C=O)C(=O)N,3.32605,1.12554,0.84549,1.1851,69.34,-0.2575,-0.0917,0.1658,1276.0115,0.123538,-471.251164,-471.241847,-471.240903,-471.287203,32.825,-1557.115892816,-1565.488745403,-1574.378665406,-1449.351889719 -gdb_57180,CN(C(=O)C=O)C(=O)N,2.97777,1.26853,0.89455,1.3536,64.84,-0.271,-0.0948,0.1762,1203.7393,0.110893,-491.150339,-491.140954,-491.14001,-491.186716,32.311,-1506.118236386,-1513.559865617,-1521.856789615,-1405.303895464 -gdb_57181,NC(=[NH2+])[C-](O)C(=O)C=O,2.84866,1.29816,0.89286,4.7141,76.21,-0.1833,-0.0737,0.1096,1207.9426,0.110741,-491.121141,-491.11212,-491.111176,-491.15459,33.664,-1487.7962286041,-1495.466271111,-1503.763195109,-1385.14454133 -gdb_57182,NC(=O)C(O)C(=O)C=O,2.18533,1.49527,1.03861,3.6674,60.29,-0.2585,-0.1151,0.1434,1112.5519,0.098173,-511.002386,-510.993305,-510.992361,-511.036768,32.007,-1425.5473358041,-1432.291175027,-1439.99510302,-1330.21867856 -gdb_57183,CC(=O)C(O)C(C)(C)C,2.20699,1.29559,1.07242,2.4476,81.57,-0.2342,-0.0164,0.2177,1284.5689,0.200836,-425.452707,-425.441281,-425.440336,-425.488957,42.188,-2128.713213407,-2141.984401248,-2155.024665777,-1975.2075692641 -gdb_57184,CC(=O)C(O)C(C)(C)O,2.24449,1.3509,1.09257,2.7185,75.1,-0.2607,-0.023,0.2378,1223.106,0.177679,-461.391823,-461.380879,-461.379935,-461.42749,40.329,-1954.1747226021,-1965.970636784,-1977.825536812,-1813.418178812 -gdb_57185,CC(C(C)=O)C(C)(C)C,2.1422,1.21457,1.11972,2.4045,88.65,-0.2366,-0.0106,0.226,1331.164,0.224748,-389.52701,-389.515368,-389.514424,-389.563396,43.232,-2311.6722474831,-2326.5856263771,-2340.812510425,-2145.1370064641 -gdb_57186,CC(C(C)=O)C(C)(C)O,2.26461,1.20639,1.08968,1.3633,81.77,-0.2417,-0.0128,0.2288,1299.2103,0.201001,-425.458388,-425.44692,-425.445976,-425.494608,42.199,-2132.2780920361,-2145.522924499,-2158.563816537,-1978.7536226231 -gdb_57187,CC(C(N)=O)C(C)(C)C,2.16731,1.24368,1.13604,3.2536,85.15,-0.2399,0.0336,0.2735,1288.2506,0.214679,-405.600106,-405.588648,-405.587704,-405.636121,42.794,-2208.936474003,-2223.0761343,-2236.710022343,-2048.545801112 -gdb_57188,CC(C(N)=O)C(C)(C)O,2.31633,1.2619,1.14137,4.6182,78.39,-0.2477,0.0202,0.2679,1237.1337,0.191461,-441.537587,-441.526635,-441.525691,-441.572999,40.95,-2033.372005983,-2046.051452837,-2058.49934887,-1885.717883265 -gdb_57189,CC(C([O-])=O)C(C)(C)[NH3+],2.27305,1.27165,1.14148,6.1774,77.82,-0.2427,0.0338,0.2765,1231.2107,0.192843,-441.534381,-441.524086,-441.523142,-441.568911,39.144,-2031.3602121291,-2044.4519323961,-2056.899828429,-1883.1526264731 -gdb_57190,CC(C)(C)C([NH3+])C([O-])=O,2.29801,1.30901,1.03825,4.8492,77.54,-0.2495,0.0144,0.264,1261.3551,0.192683,-441.529161,-441.518818,-441.517874,-441.563919,39.385,-2028.0846151491,-2041.1462149841,-2053.594111017,-1880.020101545 -gdb_57191,CC(C)(C)C(O)C(N)=O,2.23826,1.32455,1.10042,3.7712,78.18,-0.2559,0.0162,0.2721,1238.1409,0.191462,-441.531977,-441.521118,-441.520174,-441.567258,40.942,-2029.8516804931,-2042.589485684,-2055.037381717,-1882.115354096 -gdb_57192,CC(C)([NH3+])C(N)C([O-])=O,2.29019,1.38158,1.0823,5.4786,74.6,-0.2408,0.0234,0.2642,1204.8609,0.181983,-457.584231,-457.574244,-457.5733,-457.618297,38.385,-1914.037364435,-1926.4331772211,-1938.2880772491,-1771.9159885701 -gdb_57193,CC(C)([NH3+])C(O)C([O-])=O,2.38657,1.28894,1.1467,4.9425,71.1,-0.2476,0.0152,0.2628,1184.1041,0.169332,-477.461665,-477.451673,-477.450728,-477.496116,37.648,-1849.3970348361,-1860.9011573331,-1872.1624338471,-1714.254814069 -gdb_57194,CC(C)(O)C([NH3+])C([O-])=O,2.40041,1.35186,1.06031,4.0822,70.61,-0.2569,0.0049,0.2618,1202.0463,0.169613,-477.463719,-477.453847,-477.452902,-477.498065,37.614,-1850.6859383221,-1862.2653618991,-1873.526638413,-1715.4778291101 -gdb_57195,CC(C)(O)C(O)C(N)=O,2.33415,1.37237,1.09384,3.9776,71.33,-0.2574,0.0233,0.2807,1186.719,0.168082,-477.468915,-477.458555,-477.45761,-477.503527,39.295,-1853.9464750861,-1865.219674271,-1876.480950785,-1718.905283268 -gdb_57196,CC(=O)N(C)C(C)(C)C,2.31945,1.32579,1.0543,3.3413,86.27,-0.2308,0.0336,0.2643,1302.3177,0.214499,-405.584239,-405.573013,-405.572069,-405.620315,41.832,-2198.9797887,-2213.265031085,-2226.898919128,-2038.627393858 -gdb_57197,CC(C)(C)N(C)C(=O)N,2.3304,1.34601,1.07702,3.2079,82.44,-0.2285,0.0512,0.2797,1260.2667,0.20431,-421.647653,-421.636859,-421.635915,-421.682605,41.103,-2090.168473082,-2103.835619102,-2116.87651114,-1935.488132091 -gdb_57198,CC(=O)C(O)C1(C)CC1,2.38253,1.29789,1.09555,2.8099,78.53,-0.2575,-0.0265,0.2309,1224.8864,0.179537,-424.239522,-424.229381,-424.228436,-424.274535,37.607,-1995.2803271561,-2007.580758574,-2019.435031093,-1854.3694161521 -gdb_57199,CC(=O)C(O)C1(C)CN1,2.37024,1.3423,1.09568,2.1337,74.86,-0.2435,-0.0255,0.218,1199.6069,0.167616,-440.27135,-440.260931,-440.259987,-440.30762,37.511,-1866.6485122641,-1877.885315927,-1889.14721995,-1732.90375404 -gdb_57200,CC(=O)C(O)C1(C)CO1,2.39407,1.38767,1.09426,3.6055,71.81,-0.2536,-0.0291,0.2245,1180.8931,0.155506,-460.160084,-460.150126,-460.149182,-460.195629,35.999,-1809.0990343651,-1819.736566933,-1830.405474951,-1681.636896249 -gdb_57201,CC(=O)C(O)C1(O)CC1,2.66652,1.20647,1.12588,1.9455,71.84,-0.2425,-0.0296,0.2129,1202.7379,0.15646,-460.164611,-460.154954,-460.15401,-460.1992,35.907,-1811.9397676081,-1822.766180385,-1833.4350884031,-1683.8777308881 -gdb_57202,CC(C(C)=O)C1(C)CC1,2.21098,1.27311,1.12161,2.4465,85.55,-0.2353,-0.0094,0.2258,1273.6846,0.202771,-388.308524,-388.297835,-388.296891,-388.344465,39.451,-2174.912936023,-2188.6472255061,-2201.688117544,-2021.4694152711 -gdb_57203,CC(C(C)=O)C1(C)CN1,2.27401,1.309,1.10326,2.2956,81.83,-0.2405,-0.0158,0.2247,1242.8046,0.191375,-404.350508,-404.339936,-404.338992,-404.386269,38.604,-2052.6541025351,-2065.5726303181,-2078.020526351,-1905.4750041301 -gdb_57204,CC(C(C)=O)C1(C)CO1,2.19883,1.35103,1.14682,2.5182,78.54,-0.2406,-0.0132,0.2274,1213.6134,0.178738,-424.236745,-424.226319,-424.225375,-424.272209,37.832,-1993.5377346631,-2005.659326016,-2017.514226044,-1852.909830218 -gdb_57205,CC(C(C)=O)C1(O)CC1,2.60468,1.28804,1.01695,3.2526,78.49,-0.2434,-0.0233,0.2201,1257.639,0.179705,-424.235146,-424.225198,-424.224253,-424.270194,37.529,-1992.5343477721,-2004.955888427,-2016.810160946,-1851.645399583 -gdb_57206,CC(C(N)=O)C1(C)CC1,2.39948,1.28055,1.08033,3.4505,81.67,-0.238,0.0302,0.2682,1245.6419,0.192628,-404.380927,-404.370545,-404.369601,-404.416476,38.966,-2071.742298806,-2084.780053299,-2097.227949332,-1924.430168493 -gdb_57207,CC(C(N)=O)C1(C)CN1,2.43385,1.298,1.08609,2.336,78.24,-0.2418,0.0249,0.2667,1218.0024,0.181829,-420.42378,-420.413747,-420.412803,-420.458535,37.754,-1950.0287706391,-1962.39634552,-1974.251245548,-1808.595772147 -gdb_57208,CC(C(N)=O)C1(C)CO1,2.4259,1.29045,1.11692,3.3753,74.66,-0.2491,0.0253,0.2744,1197.4658,0.1685,-440.306732,-440.296364,-440.29542,-440.342933,37.399,-1888.8510357021,-1900.119842324,-1911.381746347,-1755.062979357 -gdb_57209,CC(C(N)=O)C1(O)CC1,2.421,1.20756,1.17569,4.2874,75,-0.2289,0.0425,0.2714,1201.3635,0.168848,-440.306702,-440.296492,-440.295548,-440.342263,37.777,-1888.832210432,-1900.200163476,-1911.462067499,-1754.642548327 -gdb_57210,CC(C([O-])=O)C1(C)C[NH2+]1,2.34365,1.37516,1.11668,5.3907,74.59,-0.2522,0.0213,0.2735,1180.883,0.170359,-440.309409,-440.300012,-440.299068,-440.343499,35.252,-1890.5308772951,-1902.408995156,-1913.670899179,-1755.4181494511 -gdb_57211,CC(C([O-])=O)C1([NH3+])CC1,2.43216,1.21979,1.17443,6.1871,74.69,-0.2409,0.0329,0.2737,1194.6166,0.170744,-440.31078,-440.301423,-440.300479,-440.344827,35.491,-1891.3911921341,-1903.294410355,-1914.556314378,-1756.2514814031 -gdb_57212,CC1(CC1)C([NH3+])C([O-])=O,2.41449,1.37129,1.06962,5.1603,74.37,-0.2472,0.0186,0.2657,1196.4495,0.170592,-440.307966,-440.298466,-440.297522,-440.343312,35.544,-1889.6253818081,-1901.4388662421,-1912.700770265,-1755.3008052681 -gdb_57213,CC1(CC1)C(O)C(N)=O,2.50274,1.292,1.10016,3.9141,74.93,-0.2557,0.0173,0.273,1195.3816,0.169464,-440.312623,-440.302797,-440.301852,-440.347152,37.084,-1892.5476912211,-1904.156607721,-1915.417884235,-1757.710439828 -gdb_57214,CC1(CN1)C([NH3+])C([O-])=O,2.54045,1.37406,1.02456,5.005,71.19,-0.2434,0.0207,0.2641,1188.3665,0.159813,-456.353667,-456.344597,-456.343653,-456.388082,34.23,-1769.698999273,-1780.8931323241,-1791.562040342,-1641.167585821 -gdb_57215,CC1(CN1)C(O)C(N)=O,2.55507,1.38614,1.04124,2.0741,71.64,-0.2305,0.0316,0.2621,1179.9331,0.159267,-456.356199,-456.346937,-456.345993,-456.3904,35.279,-1771.2878520611,-1782.361503384,-1793.030411402,-1642.622151683 -gdb_57216,CC1(CO1)C([NH3+])C([O-])=O,2.51541,1.28212,1.13765,3.2044,67.08,-0.2596,0.011,0.2706,1147.049,0.146572,-476.234745,-476.225413,-476.224469,-476.269369,34.087,-1707.3453124701,-1717.4864854191,-1727.562397432,-1585.682612532 -gdb_57217,CC1(CO1)C(O)C(N)=O,2.4152,1.42545,1.11591,4.5994,68.12,-0.2535,0.0129,0.2664,1138.603,0.145403,-476.234045,-476.224426,-476.223481,-476.268738,35.481,-1706.9060561701,-1716.867134036,-1726.94241854,-1585.286654353 -gdb_57218,CC(=O)N(C)C1(CC1)C,2.50209,1.3013,1.12394,3.2251,82.82,-0.2304,0.0317,0.2621,1238.0255,0.191782,-404.369028,-404.358588,-404.357644,-404.404273,38.368,-2064.275569215,-2077.276928186,-2089.724824219,-1916.772676166 -gdb_57219,CC1(CC1)N(C)C(=O)N,2.5253,1.3222,1.13346,3.5297,79.12,-0.229,0.061,0.29,1202.111,0.181451,-420.432092,-420.421993,-420.421049,-420.466845,37.805,-1955.244625447,-1967.570784734,-1979.425684762,-1813.810371937 -gdb_57220,NC(=O)C(O)C1(O)CC1,2.7262,1.293,1.09356,1.9914,67.94,-0.2442,0.0139,0.258,1158.0945,0.146485,-476.238763,-476.229448,-476.228504,-476.273015,35.331,-1709.8666436321,-1720.018484234,-1730.094396247,-1587.970510346 -gdb_57221,NC(C([O-])=O)C1([NH3+])CC1,2.45521,1.22396,1.20236,5.1149,71.42,-0.2307,0.0254,0.2562,1164.9886,0.160029,-456.353671,-456.344357,-456.343413,-456.387773,35.001,-1769.7015093091,-1780.742530164,-1791.411438182,-1640.97368554 -gdb_57222,[NH3+]C(C([O-])=O)C1(O)CC1,2.69833,1.29027,1.08715,3.8303,67.47,-0.256,0.0061,0.2621,1157.9053,0.147391,-476.239356,-476.23039,-476.229446,-476.273231,33.969,-1710.2387564691,-1720.609597712,-1730.685509725,-1588.1060522901 -gdb_57223,[NH3+]C1(CC1)C(O)C([O-])=O,2.58949,1.23491,1.16431,5.0172,68.11,-0.2453,0.0153,0.2606,1151.2405,0.147245,-476.234914,-476.225873,-476.224929,-476.268989,33.955,-1707.4513614911,-1717.775139559,-1727.8510515721,-1585.444159112 -gdb_57224,CC(C)(C#C)C#CC#C,2.96249,0.81931,0.74572,0.9281,97.3,-0.2451,-0.0169,0.2283,1577.0678,0.131317,-347.468588,-347.45832,-347.457376,-347.503538,37.874,-1785.5492491041,-1794.2170309211,-1803.699946929,-1671.8527759211 -gdb_57225,CC(C)(C#C)C#CC#N,2.95083,0.81933,0.7453,5.0637,89.68,-0.2816,-0.0432,0.2384,1545.3051,0.121184,-363.56881,-363.558923,-363.557979,-363.603652,35.552,-1699.835284758,-1707.8529672511,-1716.742887254,-1592.4484145701 -gdb_57226,CC(C)(C#CC#C)C#N,3.02026,0.8161,0.74726,3.7894,91.7,-0.2598,-0.0331,0.2268,1552.1933,0.121071,-363.575109,-363.565203,-363.564259,-363.609897,35.751,-1703.787963949,-1711.793723771,-1720.683643774,-1596.367208275 -gdb_57227,CC(C)(C#CC#N)C#N,3.01801,0.81411,0.74581,4.9538,84.08,-0.3033,-0.0604,0.2429,1522.4001,0.110805,-379.673165,-379.663608,-379.662664,-379.707845,33.568,-1616.714815109,-1624.0503953191,-1632.347319317,-1515.6036624301 -gdb_57228,CC(N)(C#C)C#CC#N,2.98577,0.8248,0.74607,5.4065,86.14,-0.2689,-0.047,0.2219,1520.9077,0.110195,-379.610283,-379.600508,-379.599563,-379.645029,35.1,-1577.255794171,-1584.4545774191,-1592.750873908,-1476.1860570861 -gdb_57229,CC(N)(C#N)C#CC#C,3.05732,0.82191,0.74835,2.6678,88.32,-0.263,-0.0372,0.2257,1527.3492,0.110087,-379.616867,-379.607099,-379.606155,-379.651537,35.276,-1581.387313427,-1588.590489238,-1596.887413236,-1480.269885658 -gdb_57230,CC(N)(C#N)C#CC#N,3.0671,0.81671,0.74471,4.2372,81.3,-0.2892,-0.0654,0.2238,1499.2281,0.099756,-395.714087,-395.704657,-395.703713,-395.74866,33.134,-1493.789567063,-1500.315660663,-1508.019588656,-1398.988644888 -gdb_57231,CC(O)(C#C)C#CC#C,3.02989,0.82636,0.7447,0.9797,90.17,-0.2511,-0.0292,0.2218,1534.3001,0.107573,-383.39128,-383.381292,-383.380348,-383.426054,36.569,-1600.704550483,-1607.770301823,-1616.067225821,-1500.012573816 -gdb_57232,CC(O)(C#C)C#CC#N,3.02531,0.82485,0.74336,4.2574,82.57,-0.2874,-0.0549,0.2325,1504.1511,0.097383,-399.490339,-399.480734,-399.47979,-399.524988,34.277,-1514.2607931701,-1520.677700204,-1528.381628197,-1419.867751845 -gdb_57233,CC(O)(C#N)C#CC#C,3.09105,0.8234,0.74621,3.334,84.72,-0.2691,-0.0471,0.222,1509.6544,0.097204,-399.495979,-399.486348,-399.485404,-399.530589,34.499,-1517.79994393,-1524.20053573,-1531.904463723,-1423.382429754 -gdb_57234,CC(O)(C#N)C#CC#N,3.09417,0.82011,0.74382,3.1987,77.11,-0.3129,-0.0738,0.2391,1481.5179,0.086877,-415.592533,-415.583257,-415.582312,-415.627014,32.345,-1429.784276572,-1435.518453814,-1442.628758293,-1341.663187702 -gdb_57235,CC(C)(C#C)C#CC=O,2.97491,0.78665,0.7194,3.3555,86.66,-0.2668,-0.0621,0.2047,1607.6004,0.131119,-384.63468,-384.624102,-384.623158,-384.67167,36.661,-1753.0976211691,-1761.5702476871,-1771.053163695,-1640.4252426741 -gdb_57236,CC(C)(C#CC=O)C#N,3.01734,0.78526,0.72127,2.4279,81.08,-0.2791,-0.0756,0.2036,1581.0741,0.120822,-400.740524,-400.730306,-400.729362,-400.777027,34.641,-1670.911512421,-1678.720861926,-1687.610781929,-1564.31091101 -gdb_57237,CC(O)(C#C)C#CC=O,2.89624,0.80209,0.73414,3.0199,79.71,-0.2726,-0.0697,0.2029,1554.6707,0.107411,-420.556731,-420.546486,-420.545542,-420.593076,35.369,-1567.8506892791,-1574.7545432971,-1583.051467295,-1467.8885055791 -gdb_57238,CC(O)(C#N)C#CC=O,2.99881,0.79503,0.73065,2.1112,74.08,-0.2868,-0.0853,0.2015,1534.1381,0.096918,-436.66039,-436.650464,-436.64952,-436.696554,33.445,-1484.2934733661,-1490.5083225021,-1498.212250495,-1390.595084504 -gdb_57239,CC(C)(C#C)C(=O)C#C,2.78034,1.23672,1.0513,3.0509,81.44,-0.2623,-0.0616,0.2007,1189.9335,0.130541,-384.634482,-384.62418,-384.623236,-384.669657,37.38,-1752.9733743871,-1761.6191933891,-1771.102109397,-1639.162067057 -gdb_57240,CC(C)(C#C)C(=O)C#N,2.78234,1.24268,1.05642,3.459,75.96,-0.2831,-0.0892,0.1939,1164.2832,0.119915,-400.734819,-400.724796,-400.723852,-400.769816,35.592,-1667.3315735761,-1675.2632873361,-1684.153207339,-1559.7859436111 -gdb_57241,CC(C)(C#N)C(=O)C#C,2.78191,1.24488,1.05858,6.1207,76,-0.2832,-0.0786,0.2046,1163.2256,0.120289,-400.741511,-400.731558,-400.730613,-400.776525,35.289,-1671.530863804,-1679.5065031941,-1688.395795688,-1563.995901492 -gdb_57242,CC(C)(C#N)C(=O)C#N,2.7829,1.25047,1.0634,3.3793,70.62,-0.3145,-0.1074,0.2071,1138.1297,0.109587,-416.839425,-416.829737,-416.828793,-416.874265,33.575,-1584.368608686,-1591.6213577081,-1599.9182817061,-1483.101833775 -gdb_57243,CC(O)(C#C)C(=O)C#C,2.05781,1.44448,1.22343,2.8735,74.3,-0.2584,-0.0706,0.1879,1106.3615,0.106819,-420.560938,-420.550859,-420.549915,-420.59601,36.145,-1570.4906196421,-1577.4986401541,-1585.795564152,-1469.7296169851 -gdb_57244,CC(O)(C#C)C(=O)C#N,2.0505,1.47628,1.2282,3.2586,69.26,-0.2829,-0.0958,0.187,1079.9064,0.096136,-436.660549,-436.650722,-436.649778,-436.695514,34.395,-1484.3932472971,-1490.670219824,-1498.3741478171,-1389.9424751441 -gdb_57245,CC(O)(C#N)C(=O)C#C,2.0803,1.45446,1.22377,3.1044,69.18,-0.2835,-0.0909,0.1926,1083.0467,0.096347,-436.664906,-436.655158,-436.654214,-436.699983,34.109,-1487.12730401,-1493.453849748,-1501.157777741,-1392.746812865 -gdb_57246,CC(O)(C#N)C(=O)C#N,2.10532,1.43773,1.23129,2.8151,64.05,-0.3106,-0.1184,0.1922,1063.1547,0.085615,-452.760794,-452.751302,-452.750358,-452.795768,32.435,-1398.693715658,-1404.291723447,-1411.402655435,-1310.625965053 -gdb_57247,CC(C)(C#C)C(=O)C=O,2.63527,1.28698,1.06591,1.0227,75.12,-0.254,-0.1003,0.1537,1168.6139,0.130726,-421.808399,-421.798202,-421.797258,-421.843446,36.335,-1725.4320043771,-1734.1430843151,-1743.626000323,-1611.284352223 -gdb_57248,CC(C)(C#N)C(=O)C=O,2.6317,1.29915,1.07483,3.6053,69.74,-0.2728,-0.1169,0.1559,1140.7545,0.120423,-437.915048,-437.905194,-437.90425,-437.949893,34.313,-1643.7510403741,-1651.788175646,-1660.678095649,-1535.854005369 -gdb_57249,CC(O)(C#C)C(=O)C=O,1.92367,1.59253,1.28175,1.2895,68.45,-0.2512,-0.1088,0.1424,1067.836,0.107373,-457.737304,-457.727568,-457.726624,-457.7719,34.643,-1544.4860191731,-1551.708647763,-1560.005571761,-1443.17029856 -gdb_57250,CC(O)(C#N)C(=O)C=O,1.95007,1.60226,1.28074,2.5674,63.11,-0.274,-0.1281,0.1459,1045.3622,0.096859,-473.840584,-473.831161,-473.830217,-473.875098,32.683,-1460.690977349,-1467.2208360031,-1474.9247639961,-1365.701174965 -gdb_57251,CC1(CC1)C(C)(C)C#C,2.11004,1.38554,1.2677,0.4923,90.66,-0.2573,0.0604,0.3178,1205.4966,0.202575,-351.11464,-351.104129,-351.103185,-351.149618,40.841,-2189.9248338301,-2203.7714474241,-2216.812339462,-2036.133045583 -gdb_57252,CC(C)(C#C)C1(C)CO1,2.11446,1.56284,1.21753,1.8489,83.42,-0.2535,0.055,0.3085,1155.6577,0.178286,-387.042516,-387.03216,-387.031216,-387.077193,39.321,-2008.333141865,-2020.4992863571,-2032.354186385,-1867.4674115091 -gdb_57253,CC(C)(C#C)C1(CC1)O,2.17319,1.43174,1.27914,1.1907,83.83,-0.2494,0.0488,0.2982,1153.0694,0.178957,-387.044765,-387.034651,-387.033707,-387.078825,39.519,-2009.744409606,-2022.0624112761,-2033.917311304,-1868.4915061971 -gdb_57254,CC1(CC1)C(C)(C)C#N,2.11515,1.398,1.28048,3.891,85.33,-0.2862,0.0434,0.3296,1178.5236,0.192362,-367.224536,-367.214348,-367.213404,-367.259371,38.755,-2110.28139155,-2123.441510298,-2135.889406331,-1962.777243483 -gdb_57255,CC(C)(C#N)C1(C)CN1,2.0776,1.59089,1.22919,3.5297,81.69,-0.2519,0.0301,0.282,1142.8248,0.180916,-383.268935,-383.25881,-383.257866,-383.30359,37.938,-1989.537992297,-2001.848463859,-2013.703363887,-1848.298266577 -gdb_57256,CC(C)(C#N)C1(C)CO1,2.11722,1.58381,1.23331,4.479,78.15,-0.2756,0.0374,0.3129,1127.4095,0.16807,-403.151562,-403.141536,-403.140592,-403.186051,37.251,-1928.1563169351,-1939.640359144,-1950.902263167,-1793.5499888541 -gdb_57257,CC(C)(C#N)C1(CC1)O,2.18115,1.44212,1.2908,3.2773,78.49,-0.2704,0.0332,0.3036,1127.3924,0.16858,-403.153581,-403.14375,-403.142805,-403.187605,37.534,-1929.423257606,-1941.0296640701,-1952.290940584,-1794.5251378401 -gdb_57258,CC(N)(C#N)C1(C)CC1,2.1937,1.41401,1.26298,2.8553,82.32,-0.2682,0.0344,0.3027,1154.8398,0.181438,-383.272243,-383.262199,-383.261255,-383.306569,38.303,-1991.613792069,-2003.97509186,-2015.829991888,-1850.167615888 -gdb_57259,CC(N)(C#N)C1(C)CN1,2.08854,1.61902,1.23242,3.8915,78.26,-0.2479,0.0232,0.271,1118.1412,0.16991,-399.311518,-399.301545,-399.300601,-399.345716,37.578,-1867.6550367,-1879.171709377,-1890.4336134,-1732.505913334 -gdb_57260,CC(N)(C#N)C1(C)CO1,2.12748,1.61185,1.23591,5.0457,74.66,-0.2591,0.0282,0.2874,1103.1389,0.156815,-419.193471,-419.183475,-419.18253,-419.228061,37.015,-1805.850420272,-1816.464107498,-1827.132388007,-1677.684844567 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-gdb_57361,CC(C)(C)C1(CC1)C#N,2.04812,1.54374,1.19679,4.0731,85.8,-0.2821,0.0381,0.3202,1180.7289,0.192314,-367.228173,-367.218082,-367.217138,-367.262626,38.673,-2112.5636417831,-2125.7846289041,-2138.232524937,-1964.8197852781 -gdb_57362,CC(C)(C)C1(CN1)C#C,2.06091,1.54751,1.19329,1.9372,87.65,-0.2425,0.0438,0.2862,1183.6027,0.191142,-367.156904,-367.146582,-367.145638,-367.191508,39.925,-2067.8417028621,-2080.9177354041,-2093.365631437,-1920.1926002161 -gdb_57363,CC(C)(C)C1(CN1)C#N,2.06208,1.56557,1.20472,4.9978,82.23,-0.2696,0.0251,0.2947,1156.5639,0.180828,-383.264951,-383.254963,-383.254019,-383.299352,37.848,-1987.0379964411,-1999.4344367361,-2011.289336764,-1845.6388834351 -gdb_57364,CC(C)(C)C1(CO1)C#C,2.08961,1.55945,1.2016,1.6103,84.02,-0.2601,0.0265,0.2867,1163.4005,0.178356,-387.041992,-387.031773,-387.030829,-387.076292,39.184,-2008.0043271491,-2020.2564403741,-2032.111340402,-1866.9020259001 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-gdb_57369,CC(C)(O)C1(CN1)C#N,2.09989,1.59785,1.22953,5.0462,75.45,-0.2668,0.0223,0.2891,1105.4321,0.157137,-419.199179,-419.189341,-419.188397,-419.233221,36.763,-1809.4322416441,-1820.145075292,-1830.81398331,-1680.9227910071 -gdb_57370,CC(C)(O)C1(CO1)C#C,2.13494,1.575,1.22236,1.3603,77.11,-0.2606,0.0176,0.2782,1114.8532,0.154879,-422.97612,-422.966246,-422.965302,-423.010063,37.75,-1830.3358214521,-1841.026692285,-1851.695600303,-1702.12443759 -gdb_57371,CC(C)(O)C1(CO1)C#N,2.13926,1.58662,1.23181,2.5916,72.01,-0.2862,-0.0027,0.2835,1089.803,0.144493,-439.080694,-439.071132,-439.070187,-439.114503,35.774,-1747.3527762741,-1757.350249662,-1767.425534166,-1625.434680173 -gdb_57372,CC(C)(C)C1(CC1)C=O,2.32915,1.32768,1.13407,2.8338,85.51,-0.2458,-0.0203,0.2255,1234.7596,0.202815,-388.2984,-388.288041,-388.287097,-388.333472,39.477,-2168.5600349071,-2182.5014023601,-2195.542294398,-2014.571208834 -gdb_57373,CC(C)(C)C1(CN1)C=O,1.90789,1.67805,1.21168,2.9757,81.93,-0.2463,-0.0236,0.2227,1162.8161,0.191552,-404.339174,-404.329052,-404.328108,-404.373535,38.593,-2045.5419155291,-2058.7428223621,-2071.190718395,-1897.4843045241 -gdb_57374,CC(C)(C)C1(CO1)C=O,1.93009,1.68747,1.21723,2.1402,78.58,-0.2559,-0.0373,0.2186,1144.4387,0.1787,-424.222403,-424.212348,-424.211404,-424.256667,37.88,-1984.5380005851,-1996.8923977771,-2008.7472978051,-1843.1570853401 -gdb_57375,CC(C)(C1(CC1)C=O)O,2.37409,1.36243,1.15048,3.9334,78.64,-0.2402,-0.0155,0.2247,1184.7138,0.179017,-424.228936,-424.218819,-424.217874,-424.263378,38.41,-1988.637516882,-2000.953008516,-2012.807281035,-1847.368298239 -gdb_57376,CC(C)(O)C1(CN1)C=O,1.93903,1.73012,1.24153,2.6827,75.37,-0.2485,-0.0255,0.223,1107.6792,0.168011,-440.275353,-440.265432,-440.264488,-440.309309,37.434,-1869.1604307911,-1880.709733936,-1891.971637959,-1733.963616741 -gdb_57377,CC(C)(O)C1(CO1)C=O,1.96875,1.71436,1.24198,1.4891,71.65,-0.2615,-0.0442,0.2173,1093.2194,0.155281,-460.156343,-460.146643,-460.145699,-460.190183,36.482,-1806.7515231961,-1817.550953086,-1828.219861104,-1678.219482235 -gdb_57378,CC(C)(C)C12CC(C1)C2,2.62437,1.28204,1.28204,0.1385,92.24,-0.2786,0.0756,0.3542,1211.437,0.228369,-352.321662,-352.312099,-352.311155,-352.355561,38.229,-2319.490382114,-2335.7089797281,-2349.935863776,-2151.6505498841 -gdb_57379,CC(C)(C)C12CC(C1)O2,2.66062,1.33323,1.32699,1.6704,85.1,-0.2316,0.0772,0.3089,1154.8831,0.203748,-388.237864,-388.228424,-388.22748,-388.271471,37.3,-2130.5731500831,-2145.0911983071,-2158.132090345,-1975.6650233251 -gdb_57380,CC(C)(C)C12CN(C1)C2,2.6894,1.2669,1.26682,1.975,88.14,-0.222,0.0626,0.2847,1198.8024,0.216875,-368.345105,-368.335646,-368.334701,-368.378905,37.367,-2185.5969042571,-2200.9915825541,-2214.624843088,-2024.0723226031 -gdb_57381,CC(C)(O)C12CC(C1)C2,2.70663,1.29587,1.28094,1.3073,85.25,-0.2546,0.0681,0.3227,1168.4093,0.204622,-388.250249,-388.240869,-388.239925,-388.283935,37.175,-2138.344849048,-2152.900547812,-2165.94143985,-1983.486295501 -gdb_57382,CC(C)(O)C12CC(C1)O2,2.75594,1.35345,1.33458,2.0901,78.09,-0.2429,0.0787,0.3216,1108.6939,0.180164,-424.167637,-424.15845,-424.157506,-424.201038,36.046,-1950.1718426911,-1963.0709176951,-1974.925817723,-1808.249387179 -gdb_57383,CC(C)(O)C12CN(C1)C2,2.7753,1.28568,1.27391,2.9961,81.47,-0.2223,0.0579,0.2802,1153.8506,0.193032,-404.272804,-404.263494,-404.26255,-404.306616,36.347,-2003.8941431991,-2017.60458734,-2030.052483373,-1855.4920297531 -gdb_57384,CC(C)(C)C12CC1CC2,2.57681,1.3048,1.19715,0.2753,91.93,-0.2434,0.0763,0.3197,1239.5664,0.227965,-352.339295,-352.329463,-352.328519,-352.373255,39.117,-2330.555248311,-2346.6050460041,-2360.831930052,-2162.75369413 -gdb_57385,CC(C)(C)C12CC1CO2,2.60008,1.3833,1.25669,1.4713,84.98,-0.23,0.0776,0.3076,1169.7157,0.203789,-388.259783,-388.25014,-388.249196,-388.293573,37.691,-2144.3275198541,-2158.7181837511,-2171.759075789,-1989.5342272431 -gdb_57386,CC(C)(C)C12CC1OC2,2.65958,1.29675,1.1865,1.9477,84.43,-0.2275,0.0682,0.2957,1202.4212,0.203891,-388.252634,-388.243042,-388.242097,-388.286656,37.55,-2139.8414580131,-2154.2641248691,-2167.304389398,-1985.1937474901 -gdb_57387,CC(C)(C)C12CCC1O2,2.68242,1.31753,1.21113,1.6935,84.84,-0.245,0.0778,0.3228,1198.7254,0.203511,-388.268357,-388.2586,-388.257656,-388.302444,37.873,-2149.70778202,-2164.0269098911,-2177.067801929,-1995.1008595821 -gdb_57388,CC(C)(C)C12CN1CC2,2.61351,1.34684,1.23391,1.4918,88.12,-0.2272,0.0766,0.3038,1199.0661,0.216556,-368.379214,-368.369547,-368.368603,-368.413019,38.157,-2207.0006087381,-2222.2647651631,-2235.898653206,-2045.4791646291 -gdb_57389,CC(C)(O)C12CC1CC2,2.66573,1.31246,1.20877,1.3553,84.99,-0.248,0.0668,0.3148,1193.5017,0.204299,-388.270457,-388.260827,-388.259883,-388.30423,37.992,-2151.0255509201,-2165.424372434,-2178.465264472,-1996.221590656 -gdb_57390,CC(C)(O)C12CC1CO2,2.6803,1.3868,1.26535,1.8309,78.02,-0.2322,0.0672,0.2994,1126.5316,0.17999,-424.188546,-424.179072,-424.178128,-424.22229,36.618,-1963.292428372,-1976.0114082931,-1987.866308321,-1821.585208447 -gdb_57391,CC(C)(O)C12CC1OC2,2.74946,1.31384,1.2049,2.9038,77.85,-0.2278,0.0596,0.2874,1153.5312,0.179997,-424.182894,-424.173433,-424.172489,-424.216775,36.552,-1959.745747504,-1972.472885042,-1984.32778507,-1818.124496312 -gdb_57392,CC(C)(O)C12CCC1N2,2.73512,1.31964,1.19909,1.9586,81.26,-0.2473,0.0779,0.3252,1176.1363,0.19341,-404.315412,-404.30608,-404.305136,-404.349064,36.806,-2030.631046671,-2044.327685614,-2056.775581647,-1882.128531785 -gdb_57393,CC(C)(O)C12CCC1O2,2.78198,1.32901,1.20645,1.9468,77.7,-0.255,0.0788,0.3338,1156.851,0.180068,-424.197204,-424.187773,-424.186829,-424.231045,36.56,-1968.7254012941,-1981.471364102,-1993.32626413,-1827.079049742 -gdb_57394,CC(C)(O)C12CN1CC2,2.71221,1.36864,1.25473,2.301,81.11,-0.2368,0.0779,0.3147,1147.5246,0.193331,-404.312412,-404.303188,-404.302244,-404.345693,36.565,-2028.7485196711,-2042.512929586,-2054.960825619,-1880.013198946 -gdb_57395,CC(C)(C)C1=CCCC1,2.80538,1.1134,0.9887,0.1954,94.87,-0.2244,0.0356,0.26,1387.3254,0.228639,-352.386135,-352.376069,-352.375125,-352.420688,39.103,-2359.9477698711,-2375.8507304581,-2390.077614506,-2192.518328527 -gdb_57396,CC(C)(C)C1=CCOC1,2.90852,1.11638,0.99362,1.8509,87.87,-0.224,0.0252,0.2492,1337.5805,0.204352,-388.303333,-388.293311,-388.292366,-388.338517,37.539,-2171.6555368041,-2185.8083747901,-2198.848639319,-2017.7369917391 -gdb_57397,CC(C)(C)C1=NCCO1,2.91285,1.21727,1.07399,1.2978,83.36,-0.2397,0.0323,0.272,1265.3362,0.193489,-404.383702,-404.373804,-404.372859,-404.418664,36.495,-2073.4836362811,-2086.8251051301,-2099.272373654,-1925.803158185 -gdb_57398,CC(C)(C1=CCCC1)O,2.88935,1.12102,1.00047,1.4211,88.13,-0.2229,0.0369,0.2597,1338.7705,0.204663,-388.315085,-388.30513,-388.304186,-388.349626,38.133,-2179.0300225721,-2193.224903661,-2206.265795699,-2024.70798922 -gdb_57399,CC(C)(C1=CCOC1)O,3.0025,1.11657,1.00002,1.1825,80.89,-0.2288,0.0196,0.2484,1291.7188,0.180579,-424.23281,-424.223046,-424.222102,-424.267406,36.433,-1991.068486748,-2003.605489059,-2015.460389087,-1849.895904491 -gdb_57400,CC(C)(C1=NCCO1)O,3.02035,1.22148,1.07878,2.5017,76.09,-0.2495,0.0222,0.2717,1221.3631,0.169793,-440.310791,-440.301136,-440.300191,-440.345506,35.37,-1891.398094733,-1903.114315272,-1914.375591786,-1756.677560014 -gdb_57401,CC(C)(C)C1C2CC1C2,2.84577,1.1901,1.17292,0.0569,92.53,-0.2859,0.0816,0.3675,1265.617,0.228933,-352.305116,-352.29575,-352.294806,-352.338691,37.706,-2309.1076182,-2325.4498350871,-2339.676719135,-2141.064473054 -gdb_57402,CC(C)(C)C1C2CC1O2,2.90424,1.1794,1.15854,2.0013,84.8,-0.2331,0.0733,0.3064,1234.1587,0.204249,-388.217709,-388.20843,-388.207486,-388.251331,36.714,-2117.9257061881,-2132.5447833611,-2145.585675399,-1963.0269920651 -gdb_57403,CC(C)(O)C1C2CC1C2,2.93275,1.20144,1.18762,1.2291,85.81,-0.2525,0.0679,0.3204,1220.5401,0.205319,-388.239275,-388.230162,-388.229218,-388.272804,36.453,-2131.4585652821,-2146.181808949,-2159.222700987,-1976.501492822 -gdb_57404,CC(C)(O)C1C2CC1O2,2.99746,1.18977,1.17528,3.0405,78.55,-0.2297,0.0568,0.2866,1191.1513,0.180243,-424.151909,-424.142687,-424.141743,-424.186624,35.712,-1940.3023811391,-1953.1794933281,-1965.034393356,-1799.204472453 -gdb_57405,CC(C)(C)C1C2CCC12,2.69966,1.18973,1.18092,0.2224,91.93,-0.2429,0.076,0.3189,1271.7787,0.228672,-352.32676,-352.317112,-352.316168,-352.360683,38.521,-2322.689422996,-2338.8546823451,-2353.081566393,-2154.8646509821 -gdb_57406,CC(C)(C)C1C2CCN12,2.73221,1.23113,1.22384,1.5905,88.11,-0.2215,0.0736,0.2951,1225.4478,0.217013,-368.363614,-368.354111,-368.353166,-368.397132,37.741,-2197.211468338,-2212.5785362391,-2226.211796773,-2035.5099291461 -gdb_57407,CC(C)(C)C1C2COC12,2.80057,1.2115,1.20248,1.5365,84.92,-0.2303,0.0728,0.303,1218.3923,0.204558,-388.245197,-388.235801,-388.234857,-388.279226,36.879,-2135.1746735801,-2149.7203322001,-2162.761224238,-1980.5313556201 -gdb_57408,CC(C)(O)C1C2CCC12,2.78448,1.2442,1.22223,1.3524,85.03,-0.2379,0.0637,0.3016,1205.7108,0.204671,-388.261124,-388.251576,-388.250632,-388.295287,37.531,-2145.169009423,-2159.619286675,-2172.660178713,-1990.609777669 -gdb_57409,CC(C)(O)C1C2CCN12,2.82616,1.27954,1.26076,2.0474,81.25,-0.2231,0.059,0.282,1164.4501,0.192994,-404.298029,-404.288598,-404.287654,-404.331716,36.78,-2019.7230577241,-2033.357573276,-2045.805469309,-1871.242505653 -gdb_57410,CC(C)(O)C1C2COC12,2.89691,1.27756,1.25596,2.7424,77.84,-0.231,0.072,0.303,1144.2242,0.18081,-424.17607,-424.166921,-424.165977,-424.209519,35.814,-1955.4636260881,-1968.386546434,-1980.241446462,-1813.571291008 -gdb_57411,CC(C)(C)C1CC(=N)O1,3.15869,1.07445,1.00938,2.8488,83.54,-0.2585,0.0295,0.2879,1314.157,0.192353,-404.365099,-404.355227,-404.354283,-404.399499,37.572,-2061.8100863541,-2075.1678704371,-2087.61576647,-1913.7769482001 -gdb_57412,CC(C)(C)C1CC(=O)C1,3.18483,0.97109,0.90871,3.0318,85.9,-0.2385,-0.0155,0.223,1411.5056,0.202645,-388.311775,-388.301574,-388.30063,-388.346756,38.93,-2176.9529677821,-2190.9934816571,-2204.034373695,-2022.9070383901 -gdb_57413,CC(C)(C)C1CC(=O)N1,3.19883,1.02495,0.96492,3.8517,82.67,-0.2455,0.0344,0.28,1344.3714,0.192303,-404.385764,-404.375738,-404.374794,-404.420386,38.07,-2074.7775598391,-2088.0387075361,-2100.486603569,-1926.8837286831 -gdb_57414,CC(C)(C)C1CC(=O)O1,3.17107,1.07485,1.01195,4.1207,78.35,-0.2729,0.0121,0.285,1289.6031,0.180347,-424.270104,-424.260411,-424.259467,-424.304364,36.554,-2014.4708073941,-2027.0523628441,-2038.907262872,-1873.0873821131 -gdb_57415,CC(C)(C)N1CC(=O)C1,3.24973,1.02043,0.95274,2.8395,83.08,-0.2215,-0.0207,0.2008,1349.6531,0.190718,-404.34659,-404.336556,-404.335612,-404.381129,38.068,-2050.195522273,-2063.451649898,-2075.899545931,-1902.24960787 -gdb_57416,CC(C)(O)C1CC(=N)O1,3.30262,1.11078,1.03042,2.6776,76.66,-0.2633,0.0261,0.2894,1253.4001,0.168849,-440.297144,-440.287627,-440.286682,-440.331158,36.228,-1882.8344794101,-1894.637296191,-1905.898572705,-1747.6740608821 -gdb_57417,CC(C)(C1CC(=O)C1)O,3.34624,1.00476,0.92969,4.4138,79.23,-0.2335,-0.0084,0.2251,1346.3977,0.179152,-424.244548,-424.234651,-424.233707,-424.278969,37.719,-1998.4341873901,-2010.887731004,-2022.742631032,-1857.151791058 -gdb_57418,CC(C)(O)C1CC(=O)N1,3.36893,1.05412,0.97835,3.6347,75.8,-0.2529,0.023,0.2759,1286.3306,0.168956,-440.31792,-440.308352,-440.307407,-440.351894,36.547,-1895.8716063941,-1907.6424202161,-1918.90369673,-1760.6860875061 -gdb_57419,CC(C)(O)C1CC(=O)O1,3.29735,1.11444,1.0392,5.0769,71.72,-0.2684,0.0194,0.2878,1228.6228,0.156476,-460.199352,-460.189788,-460.188844,-460.233555,35.52,-1833.7400577771,-1844.6248288911,-1855.2937369091,-1705.4358025831 -gdb_57420,CC(C)(C)C1CC1(C)C,2.40482,1.08573,1.0431,0.0621,96.33,-0.2542,0.0733,0.3276,1424.3446,0.24926,-353.559116,-353.547759,-353.546814,-353.59483,43.961,-2468.1522842861,-2485.0222362421,-2500.434484791,-2288.0804191191 -gdb_57421,CC(C)(C)C1CC1(C)O,2.44681,1.09154,1.04941,1.2724,89.25,-0.2435,0.0731,0.3167,1372.7792,0.225582,-389.484806,-389.473773,-389.472829,-389.520048,42.812,-2285.1888576471,-2300.4843895221,-2314.71127357,-2117.935746332 -gdb_57422,CC(C)(C)C1OC1(C)C,2.52339,1.10122,1.04313,1.653,89.19,-0.2519,0.0755,0.3273,1384.6766,0.225012,-389.491865,-389.48063,-389.479685,-389.52744,42.565,-2289.6184436781,-2304.7872187351,-2319.013475274,-2122.5742928601 -gdb_57423,CC(C)(O)C1CC1(C)C,2.49233,1.11646,1.07039,1.29,89.2,-0.2515,0.0688,0.3204,1359.8656,0.22554,-389.488954,-389.477835,-389.476891,-389.524014,42.944,-2287.791764979,-2303.0333310801,-2317.260215128,-2120.424447026 -gdb_57424,CC(C)(O)C1CC1(C)O,2.55603,1.13362,1.082,1.1113,82.55,-0.2406,0.0635,0.3042,1302.1429,0.201611,-425.419857,-425.408986,-425.408042,-425.454617,41.896,-2108.0995427571,-2121.7189980931,-2134.759890131,-1953.658910204 -gdb_57425,CC(C)(O)C1NC1(C)C,2.60084,1.13995,1.07366,2.6763,85.95,-0.2433,0.0671,0.3104,1328.8042,0.214772,-405.544638,-405.533969,-405.533025,-405.579158,41.41,-2174.1298047911,-2188.764569689,-2202.398457732,-2012.801005945 -gdb_57426,CC(C)(O)C1OC1(C)C,2.65187,1.14673,1.07653,1.8625,82.1,-0.2578,0.0802,0.338,1310.2837,0.201689,-425.428711,-425.417972,-425.417028,-425.463419,41.03,-2113.6555074431,-2127.357793967,-2140.398686005,-1959.182244422 -gdb_57427,CC(C)(C)C1CC1C#C,2.43955,1.22882,1.05207,0.7281,92.07,-0.2395,0.047,0.2865,1294.3231,0.202793,-351.118376,-351.107964,-351.10702,-351.152874,40.447,-2192.2692074541,-2206.1779444391,-2219.218836477,-2038.1762148871 -gdb_57428,CC(C)(C)C1CC1C#N,2.45128,1.2446,1.06623,4.0845,86.42,-0.2818,0.029,0.3108,1260.7199,0.192668,-367.227399,-367.217368,-367.216423,-367.261785,38.229,-2112.0779498171,-2125.3365874781,-2137.783856002,-1964.292050209 -gdb_57429,CC(C)(C)C1NC1C#C,2.51879,1.21487,1.048,1.5564,88.69,-0.2448,0.0351,0.2799,1280.9683,0.191369,-367.158614,-367.148279,-367.147335,-367.193385,39.547,-2068.914743252,-2081.9826181771,-2094.43051421,-1921.370434609 -gdb_57430,CC(C)(C)C1NC1C#N,2.53459,1.22453,1.05826,4.5928,83.17,-0.2748,0.0148,0.2896,1250.4446,0.181085,-383.265857,-383.255851,-383.254907,-383.300669,37.453,-1987.606519595,-1999.9916647281,-2011.846564756,-1846.4653127881 -gdb_57431,CC(C)(C)C1OC1C#C,2.56979,1.21819,1.05831,1.6535,84.79,-0.257,0.019,0.2761,1258.7512,0.178509,-387.040962,-387.030666,-387.029722,-387.07591,38.819,-2007.357992879,-2019.5617879111,-2031.416687939,-1866.6623174621 -gdb_57432,CC(C)(C)C1OC1C#N,2.58199,1.22862,1.06827,3.677,79.39,-0.2922,-0.0037,0.2885,1228.8388,0.168151,-403.146081,-403.136109,-403.135164,-403.181168,36.772,-1924.716940106,-1936.234867801,-1947.496144315,-1790.4858624071 -gdb_57433,CC(C)(C)N1CC1C#C,2.51462,1.27766,1.09945,0.7457,89.33,-0.223,0.034,0.257,1241.2582,0.190451,-367.152347,-367.14202,-367.141076,-367.186693,39.814,-2064.982144349,-2078.0550393461,-2090.502935379,-1917.171144381 -gdb_57434,CC(C)(C)N1CC1C#N,2.5235,1.29562,1.11545,3.1004,83.72,-0.2474,0.0139,0.2613,1207.8731,0.180196,-383.259833,-383.249848,-383.248904,-383.294142,37.686,-1983.826405379,-1996.2247282011,-2008.079628229,-1842.3695615451 -gdb_57435,CC(C)(O)C1CC1C#C,2.44714,1.30923,1.09859,1.5705,84.8,-0.2507,0.0377,0.2884,1219.1496,0.179554,-387.049177,-387.039197,-387.038253,-387.083208,38.94,-2012.512979314,-2024.91506719,-2036.769967218,-1871.241878144 -gdb_57436,CC(C)(O)C1CC1C#N,2.46334,1.32377,1.11196,3.8771,79.2,-0.2711,0.0207,0.2918,1188.167,0.169161,-403.156992,-403.147297,-403.146353,-403.191071,36.912,-1931.5636908051,-1943.255438493,-1954.517342516,-1796.7000840341 -gdb_57437,CC(C)(O)C1NC1C#C,2.61109,1.28345,1.08557,2.7402,81.69,-0.2404,0.0309,0.2713,1210.5091,0.167892,-403.092434,-403.082521,-403.081576,-403.126627,38.002,-1891.0529647831,-1902.607915509,-1913.869192023,-1756.260894038 -gdb_57438,CC(C)(O)C1NC1C#N,2.63669,1.29248,1.09565,5.7281,76.46,-0.2652,0.0118,0.2769,1181.4923,0.15746,-419.198875,-419.189263,-419.188319,-419.232999,36.04,-1809.241478908,-1820.09612959,-1830.765037608,-1680.783484009 -gdb_57439,CC(C)(O)C1OC1C#C,2.67133,1.2008,1.04241,1.2665,78.04,-0.2587,0.0181,0.2768,1231.2936,0.154659,-422.966664,-422.956555,-422.95561,-423.001606,37.749,-1824.402096348,-1834.945502566,-1845.613783075,-1696.817593977 -gdb_57440,CC(C)(O)C1OC1C#N,2.67689,1.21985,1.05759,4.5428,72.68,-0.2799,-0.0047,0.2752,1196.3746,0.144314,-439.071333,-439.061577,-439.060633,-439.106129,35.71,-1741.4786645251,-1751.354401167,-1761.43031318,-1620.179919807 -gdb_57441,CC(C)(C)C1CC1C=O,2.55444,1.07107,0.95005,3.3441,87.46,-0.2434,-0.0172,0.2261,1381.0714,0.202927,-388.296276,-388.285825,-388.284881,-388.332244,39.165,-2167.227205791,-2181.1108424161,-2194.151734454,-2013.8006277821 -gdb_57442,CC(C)(C)C1CN1C=O,2.76131,1.1097,1.0211,3.8319,83.72,-0.2467,0.0087,0.2553,1305.2868,0.191436,-404.350881,-404.340535,-404.339591,-404.386139,38.177,-2052.8881633921,-2065.9485082091,-2078.396404242,-1905.3934279601 -gdb_57443,CC(C)(C)C1NC1C=O,2.58196,1.10058,0.97231,3.1295,83.63,-0.2471,-0.0261,0.221,1341.8667,0.191636,-404.338569,-404.328335,-404.327391,-404.373846,38.245,-2045.162272584,-2058.292898409,-2070.740794442,-1897.6794598231 -gdb_57444,CC(C)(C)C1OC1C=O,2.59783,1.17618,1.07878,3.3194,79.71,-0.2581,-0.0378,0.2203,1256.7593,0.178465,-424.215802,-424.205585,-424.204641,-424.251012,37.534,-1980.3958136761,-1992.6485544101,-2004.503454438,-1839.6085219451 -gdb_57445,CC(C)(C)N1CC1C=O,2.66366,1.10858,0.99195,3.0558,85.3,-0.2328,-0.0275,0.2053,1324.6298,0.190396,-404.32988,-404.319513,-404.318569,-404.365392,38.662,-2039.709846883,-2052.757014011,-2065.204910044,-1892.374498737 -gdb_57446,CC(C)(O)C1CC1C=O,2.66199,1.12558,0.98277,4.553,80.22,-0.2347,-0.0103,0.2244,1305.6301,0.179299,-424.23058,-424.220441,-424.219497,-424.265335,38.074,-1989.669141678,-2001.970828114,-2013.825728142,-1848.596333352 -gdb_57447,CC(C)(O)C1CN1C=O,2.81615,1.18681,1.07944,4.4451,76.68,-0.2439,0.0159,0.2597,1222.2261,0.167919,-440.28224,-440.272301,-440.271357,-440.316812,36.84,-1873.4820852741,-1885.0200932571,-1896.28199728,-1738.6718167681 -gdb_57448,CC(C)(O)C1NC1C=O,2.62427,1.18077,1.01974,4.014,76.82,-0.2357,-0.0114,0.2243,1261.7688,0.167543,-440.269166,-440.259,-440.258055,-440.304468,37.36,-1865.278032608,-1876.673596048,-1887.934872562,-1730.925845672 -gdb_57449,CC(C)(O)C1OC1C=O,2.58234,1.30933,1.1702,4.2786,72.31,-0.255,-0.032,0.223,1152.0533,0.154818,-460.143589,-460.133701,-460.132757,-460.178061,36.365,-1798.7482734101,-1809.429731608,-1820.098639626,-1670.612818137 -gdb_57450,CC(C)(C)C1CC2CC12,2.74844,1.21055,1.12166,0.2665,91.58,-0.2458,0.075,0.3208,1279.8497,0.228401,-352.333419,-352.323762,-352.322818,-352.367127,38.68,-2326.868005427,-2343.0276171951,-2357.254501243,-2158.908318978 -gdb_57451,CC(C)(C)C1CC2CN12,2.75373,1.25911,1.16035,1.4762,88.03,-0.2258,0.0739,0.2997,1234.4907,0.216742,-368.370401,-368.360822,-368.359878,-368.404068,37.89,-2201.4703719211,-2216.7897491381,-2230.423637181,-2039.8623315701 -gdb_57452,CC(C)(C)C1CC2OC12,2.80686,1.2521,1.15851,1.7442,84.44,-0.2476,0.071,0.3186,1216.6334,0.203891,-388.258655,-388.249136,-388.248192,-388.29248,37.269,-2143.619689702,-2158.0881647151,-2171.129056753,-1988.8483599061 -gdb_57453,CC(C)(C)C1OC2CC12,2.83979,1.25842,1.17434,1.4933,84.64,-0.2333,0.076,0.3093,1213.6851,0.204114,-388.253785,-388.244332,-388.243387,-388.287367,37.282,-2140.563720872,-2155.0736114791,-2168.113876008,-1985.6399063891 -gdb_57454,CC(C)(O)C1CC2CC12,2.84535,1.2549,1.15135,1.5187,84.61,-0.2402,0.0713,0.3115,1218.3345,0.204592,-388.266475,-388.256951,-388.256007,-388.300201,37.628,-2148.5268100821,-2162.99214755,-2176.033039588,-1993.693356895 -gdb_57455,CC(C)(O)C1CC2CN12,2.84072,1.32584,1.20155,2.2712,81.05,-0.2262,0.0601,0.2863,1164.8442,0.192829,-404.304084,-404.29466,-404.293716,-404.337588,36.878,-2023.5226247191,-2037.1615328341,-2049.609428867,-1874.927238501 -gdb_57456,CC(C)(O)C1CC2NC12,2.87456,1.32778,1.20887,3.4282,81.38,-0.2317,0.0693,0.301,1159.0467,0.193585,-404.31144,-404.30236,-404.301416,-404.344598,36.178,-2028.1385809231,-2041.9933521341,-2054.441248167,-1879.326076591 -gdb_57457,CC(C)(O)C1CC2OC12,2.90923,1.3341,1.21524,2.9162,77.37,-0.249,0.071,0.3201,1138.2468,0.180709,-424.193881,-424.184851,-424.183907,-424.227021,35.652,-1966.640188887,-1979.637782804,-1991.492682832,-1824.553953526 -gdb_57458,CC(C)(O)C1CN2CC12,2.92622,1.24556,1.15364,1.8076,80.89,-0.2319,0.0598,0.2916,1197.1494,0.193131,-404.303989,-404.294618,-404.293674,-404.337636,36.618,-2023.4630113641,-2037.135177456,-2049.583073489,-1874.957358933 -gdb_57459,CC(C)(O)C1OC2CC12,2.94238,1.33204,1.21814,1.8186,77.49,-0.2421,0.0767,0.3187,1141.554,0.180907,-424.187468,-424.178435,-424.177491,-424.220609,35.696,-1962.6159736701,-1975.61168506,-1987.466585088,-1820.530365818 -gdb_57460,CC(C)(C)C1CC=CC1,2.78985,1.16358,1.02529,0.1415,92.83,-0.2331,0.0323,0.2654,1332.3381,0.228684,-352.379323,-352.369456,-352.368512,-352.413399,38.875,-2355.673178563,-2371.7010134411,-2385.927897489,-2187.9444154261 -gdb_57461,CC(C)(C)C1CN=CO1,2.87339,1.26925,1.12788,1.8464,81.19,-0.2449,0.026,0.2709,1204.5506,0.193698,-404.376565,-404.36703,-404.366086,-404.410643,36.159,-2069.0051045481,-2082.5743591641,-2095.022255197,-1920.7699084961 -gdb_57462,CC(C)(O)C1CC=CC1,2.89951,1.19297,1.03732,1.248,85.95,-0.2352,0.0288,0.264,1278.4808,0.204986,-388.311063,-388.301418,-388.300474,-388.344868,37.771,-2176.506181374,-2190.895590253,-2203.936482291,-2021.722301398 -gdb_57463,CC(C)(O)C1CN=CO1,2.98246,1.31373,1.15195,3.2002,74.68,-0.2408,0.0323,0.2731,1150.0878,0.169893,-440.305195,-440.295833,-440.294889,-440.339087,35.109,-1887.8865543691,-1899.786635045,-1911.048539068,-1752.649579743 -gdb_57464,CC(C)(C)C1CCC1=O,2.3733,1.32995,1.07407,2.5331,85.69,-0.2362,-0.018,0.2182,1261.9997,0.203138,-388.313866,-388.303714,-388.30277,-388.348536,38.661,-2178.2650891011,-2192.3363509171,-2205.377242955,-2024.0240044101 -gdb_57465,CC(C)(C)C1CNC1=O,2.41863,1.36076,1.10212,3.387,82.2,-0.2444,0.0354,0.2797,1218.1402,0.192718,-404.384056,-404.374028,-404.373084,-404.418493,37.815,-2073.7057744671,-2086.9656671461,-2099.413563179,-1925.6958541461 -gdb_57466,CC(C)(C)C1COC1=N,2.45314,1.34385,1.09845,2.3637,82.59,-0.2616,0.0267,0.2883,1223.2618,0.1928,-404.359974,-404.350183,-404.349239,-404.394135,37.266,-2058.5941027291,-2072.0027150411,-2084.450611074,-1910.4109899241 -gdb_57467,CC(C)(C)C1COC1=O,2.47567,1.34515,1.10296,3.916,77.55,-0.2696,0.0099,0.2795,1202.3323,0.180794,-424.264933,-424.255283,-424.254338,-424.299085,36.236,-2011.2259583551,-2023.8344966921,-2035.6887692111,-1869.7747621021 -gdb_57468,CC(C)(C)C1NCC1=O,2.39291,1.36466,1.0982,2.4504,82.53,-0.2422,-0.0252,0.217,1225.5278,0.191822,-404.353568,-404.343557,-404.342613,-404.38799,37.903,-2054.574280075,-2067.844840407,-2080.29273644,-1906.5549471191 -gdb_57469,CC(C)(C)C1OCC1=O,2.40406,1.39297,1.12205,1.0163,78.76,-0.2547,-0.0321,0.2226,1193.5244,0.179103,-424.234113,-424.224169,-424.223225,-424.268591,37.034,-1991.8861309751,-2004.3101816661,-2016.1650816941,-1850.6395026561 -gdb_57470,CC(C)(C)N1CCC1=O,2.40042,1.38388,1.10572,3.5183,83.41,-0.2362,0.037,0.2732,1224.8937,0.19252,-404.385742,-404.375726,-404.374782,-404.420837,37.445,-2074.763754641,-2088.031177428,-2100.479073461,-1927.166735242 -gdb_57471,CC(C)(O)C1CCC1=O,2.4353,1.37436,1.09004,3.77,78.91,-0.2358,-0.0179,0.2179,1209.1064,0.179077,-424.242928,-424.232827,-424.231883,-424.278064,37.724,-1997.4176228101,-2009.743154588,-2021.598054616,-1856.583895413 -gdb_57472,CC(C)(O)C1CNC1=O,2.50875,1.4203,1.12775,2.5337,75.22,-0.2504,0.026,0.2764,1157.3625,0.169503,-440.316404,-440.306817,-440.305873,-440.350386,36.306,-1894.9203027501,-1906.6791939011,-1917.941097924,-1759.7398039341 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-gdb_57497,CC(C)(C)CC#CC#N,4.05431,0.67103,0.66253,5.3834,93.71,-0.2816,-0.0374,0.2442,1761.1635,0.168288,-366.020049,-366.009642,-366.008697,-366.055521,38.024,-1982.306578581,-1993.5521673701,-2004.813443884,-1848.5731155191 -gdb_57498,CC(C)(CC#CC#C)O,4.2925,0.67582,0.66466,2.3359,94.02,-0.2372,-0.0081,0.2291,1752.1984,0.154521,-385.845831,-385.835133,-385.834189,-385.881436,39.389,-1885.254154114,-1895.42858504,-1906.097493058,-1758.341713882 -gdb_57499,CC(C)(CC#CC#N)O,4.26782,0.67604,0.66411,6.2142,86.76,-0.2761,-0.0368,0.2394,1716.5879,0.14448,-401.946817,-401.936583,-401.935639,-401.982238,36.96,-1800.0196066441,-1809.596021493,-1819.671933506,-1679.369078723 -gdb_57500,CC(C)(C)CC#CC=O,4.06662,0.63226,0.62485,4.0169,90.92,-0.2629,-0.0574,0.2055,1870.7738,0.178253,-387.085132,-387.074072,-387.073128,-387.122409,39.099,-2035.0750654091,-2046.7994435651,-2058.654343593,-1895.8408584531 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-gdb_57521,CC(C)(CC(C)(C)O)O,2.45664,1.03941,1.03121,0.1318,85.48,-0.2545,0.0617,0.3162,1404.7454,0.223935,-426.640343,-426.628527,-426.627583,-426.676544,45.099,-2246.113872217,-2260.9174370361,-2275.144321084,-2079.206518361 -gdb_57522,CC1(CC1)CC(C)(C)C,2.54977,1.04781,0.96596,0.0771,95.55,-0.2588,0.0698,0.3286,1458.7033,0.249798,-353.557403,-353.546331,-353.545387,-353.592777,43.221,-2467.0773613691,-2484.1261533901,-2499.539029448,-2286.7921431421 -gdb_57523,CC(C)(C)CC1(C)CO1,2.61321,1.07886,0.98667,1.67,88.61,-0.2591,0.0702,0.3293,1397.9529,0.225726,-389.484822,-389.473931,-389.472987,-389.520205,41.638,-2285.1988977911,-2300.5835359441,-2314.810419992,-2118.034265245 -gdb_57524,CC(C)(C)CC1(CC1)O,2.65383,1.06701,0.99127,1.4069,88.75,-0.2355,0.0622,0.2977,1398.1846,0.22541,-389.483251,-389.472133,-389.471189,-389.519322,42.479,-2284.2130811521,-2299.4552747621,-2313.68215881,-2117.4801747981 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-gdb_57577,CC(O)(C1CO1)C1CO1,2.94717,1.1968,1.09846,1.0221,70.84,-0.2592,0.0761,0.3353,1184.5505,0.157024,-460.112588,-460.10349,-460.102546,-460.146446,34.172,-1779.2948669011,-1790.4720572091,-1801.1409652271,-1650.774121102 -gdb_57578,CC(C)(C=O)C#CC#C,3.18792,0.77987,0.72961,2.0907,92.95,-0.245,-0.0438,0.2012,1593.4909,0.131204,-384.651637,-384.641316,-384.640372,-384.687242,36.749,-1763.738291282,-1772.3721876131,-1781.855103621,-1650.1968128221 -gdb_57579,CC(C)(C=O)C#CC#N,3.22486,0.77258,0.72549,4.0886,85.21,-0.2723,-0.0648,0.2076,1567.1378,0.120998,-400.750938,-400.740974,-400.740029,-400.786472,34.499,-1677.4463911471,-1685.415127938,-1694.304420432,-1570.237733515 -gdb_57580,CC(O)(C=O)C#CC#C,3.07196,0.81111,0.74567,2.7921,85.89,-0.2509,-0.0558,0.1951,1528.9295,0.107123,-420.573632,-420.563447,-420.562503,-420.60916,35.748,-1578.456218888,-1585.397723446,-1593.694647444,-1477.981360335 -gdb_57581,CC(O)(C=O)C#CC#N,3.04713,0.81194,0.74516,3.8887,77.97,-0.2771,-0.077,0.2001,1497.8892,0.096899,-436.671435,-436.661655,-436.66071,-436.706819,33.492,-1491.224310271,-1497.530775721,-1505.234076205,-1397.036464389 -gdb_57582,CC(C)(C=O)C#CC=O,2.98301,0.7655,0.71839,3.1857,82.21,-0.2648,-0.0716,0.1932,1612.3514,0.131109,-421.817092,-421.806526,-421.805582,-421.854246,35.514,-1730.8869401141,-1739.3664692311,-1748.8493852391,-1618.061449423 -gdb_57583,CC(O)(C=O)C#CC=O,3.01975,0.78338,0.72234,1.5818,75.05,-0.27,-0.0813,0.1888,1558.0504,0.106889,-457.738712,-457.72825,-457.727306,-457.775747,34.611,-1545.3695518451,-1552.136608901,-1560.433532899,-1445.5843256831 -gdb_57584,CC(C)(C=O)C(=O)C#C,2.83199,1.18609,1.03669,4.2884,75.67,-0.2539,-0.0718,0.1821,1195.3907,0.130625,-421.815598,-421.805289,-421.804345,-421.851362,36.137,-1729.9494416681,-1738.5902405981,-1748.0731566061,-1616.251713467 -gdb_57585,CC(C)(C=O)C(=O)C#N,2.83565,1.18692,1.03939,2.3588,70.3,-0.2727,-0.0997,0.173,1171.6663,0.119898,-437.914695,-437.904632,-437.903688,-437.950375,34.434,-1643.5295296971,-1651.435515588,-1660.325435591,-1536.156464707 -gdb_57586,CC(O)(C=O)C(=O)C#C,2.9168,1.20435,1.04264,3.8545,69.52,-0.2557,-0.0809,0.1748,1155.0043,0.106412,-457.737793,-457.727534,-457.72659,-457.773896,35.227,-1544.7928710741,-1551.687312457,-1559.984236455,-1444.422806524 -gdb_57587,CC(O)(C=O)C(=O)C#N,2.00585,1.61745,1.18504,2.6336,64.7,-0.2769,-0.1161,0.1608,1057.6602,0.096231,-473.842611,-473.833031,-473.832087,-473.877527,32.918,-1461.9629380921,-1468.394277833,-1476.098205826,-1367.225394326 -gdb_57588,CC(C)(C=O)C(=O)C=O,2.62492,1.24274,1.05616,2.0183,69.31,-0.252,-0.1088,0.1431,1172.5755,0.130725,-458.98902,-458.978801,-458.977857,-459.024669,35.162,-1702.0974547031,-1710.794101934,-1720.277017942,-1588.071539295 -gdb_57589,CC(O)(C=O)C(=O)C=O,1.95151,1.55766,1.40795,1.0426,62.46,-0.2561,-0.1131,0.143,1030.9453,0.107203,-494.918024,-494.908244,-494.9073,-494.953183,33.547,-1521.2135928901,-1528.4079835751,-1536.7049075731,-1419.995136172 -gdb_57590,CC1(CC1)C(C)(C)C=O,2.25261,1.34124,1.19812,2.5314,85.16,-0.2415,-0.017,0.2245,1212.5359,0.202592,-388.294517,-388.283976,-388.283032,-388.330022,39.614,-2166.12341746,-2179.9505782751,-2192.991470313,-2012.406302784 -gdb_57591,CC(C)(C=O)C1(C)CO1,2.09214,1.58144,1.23598,2.8461,77.67,-0.2487,-0.0214,0.2274,1138.7678,0.178322,-424.222615,-424.212278,-424.211334,-424.257599,38.145,-1984.6710324931,-1996.8484721471,-2008.7033721751,-1843.7419237281 -gdb_57592,CC(C)(C=O)C1(CC1)O,2.2399,1.29534,1.28003,1.587,78.26,-0.2422,-0.0237,0.2185,1168.6823,0.178629,-424.220571,-424.210247,-424.209303,-424.255921,38.617,-1983.3884040971,-1995.574001368,-2007.428901396,-1842.688963626 -gdb_57593,CC(O)(C=O)C1(C)CC1,2.20687,1.42911,1.24227,2.1341,78.41,-0.2453,-0.0289,0.2164,1150.8473,0.178253,-424.224211,-424.21377,-424.212825,-424.259337,38.8,-1985.6725368571,-1997.7847155751,-2009.638988094,-1844.83253437 -gdb_57594,CC(O)(C=O)C1(C)CN1,2.00867,1.69007,1.25694,2.102,74.9,-0.2391,-0.0429,0.1961,1103.2945,0.16751,-440.267479,-440.257389,-440.256444,-440.301976,37.578,-1864.2194249251,-1875.662679049,-1886.923955563,-1729.362093244 -gdb_57595,CC(O)(C=O)C1(C)CO1,2.14968,1.49546,1.31484,3.8118,71.08,-0.2492,-0.0291,0.2201,1094.6583,0.15429,-460.148641,-460.138487,-460.137543,-460.183351,37.184,-1801.9184488781,-1812.432989682,-1823.1018977,-1673.9323407471 -gdb_57596,CC(O)(C=O)C1(O)CC1,2.08478,1.58235,1.32451,1.7102,71.58,-0.252,-0.0454,0.2066,1079.5251,0.155472,-460.154602,-460.144948,-460.144003,-460.188576,36.741,-1805.6590300271,-1816.487325331,-1827.15560584,-1677.2110752721 -gdb_57597,CC(C)(C=O)C1CCC1,2.27623,1.23648,1.11116,2.5324,85.36,-0.2446,-0.0215,0.2231,1278.4336,0.203631,-388.296933,-388.286711,-388.285766,-388.332451,37.807,-2167.6394792041,-2181.6668153901,-2194.707079919,-2013.930522145 -gdb_57598,CC(C)(C=O)C1CCO1,2.28648,1.33792,1.19228,2.0912,78.02,-0.2394,-0.0227,0.2167,1188.6461,0.179678,-424.222717,-424.212583,-424.211639,-424.258687,36.176,-1984.7350384111,-1997.039862392,-2008.89476242,-1844.42465352 -gdb_57599,CC(C)(C=O)C1COC1,2.2432,1.3732,1.19646,3.4254,77.74,-0.2482,-0.0252,0.223,1175.5983,0.179984,-424.213758,-424.203859,-424.202914,-424.248802,35.9,-1979.1131852801,-1991.5654738761,-2003.4197463951,-1838.221727055 -gdb_57600,CC(O)(C=O)C1CCC1,2.49415,1.21424,1.06956,2.7371,78.64,-0.2487,-0.0263,0.2224,1250.8776,0.179654,-424.226432,-424.216329,-424.215385,-424.261992,36.822,-1987.066234346,-1999.390511106,-2011.2454111341,-1846.498570765 -gdb_57601,CC(O)(C=O)C1CCO1,2.32795,1.4408,1.28825,1.8206,71.35,-0.2403,-0.0337,0.2066,1100.5506,0.156441,-460.146078,-460.136505,-460.135561,-460.1805,34.773,-1800.3101433111,-1811.189266844,-1821.858174862,-1672.143312588 -gdb_57602,CC(O)(C=O)C1COC1,2.43129,1.42852,1.16684,1.7816,70.72,-0.2466,-0.0308,0.2158,1122.9117,0.156721,-460.143894,-460.134485,-460.13354,-460.17829,34.398,-1798.9396636551,-1809.921698664,-1820.589979173,-1670.756517698 -gdb_57603,CC(C)(CC#C)C1CC1,3.29591,0.96248,0.91203,0.6348,91.25,-0.2557,0.0536,0.3093,1414.3771,0.202953,-351.115659,-351.105231,-351.104286,-351.150685,39.973,-2190.564265501,-2204.4629623421,-2217.503226871,-2036.8025976861 -gdb_57604,CC(C)(CC#C)C1CO1,3.31043,0.98852,0.93275,1.6806,84.09,-0.2611,0.0502,0.3113,1353.0495,0.179118,-387.040215,-387.030074,-387.02913,-387.074909,38.16,-2006.8892436561,-2019.1903025831,-2031.045202611,-1866.0341809531 -gdb_57605,CC(C)(CC#C)N1CC1,3.38609,0.997,0.94706,1.1555,88.33,-0.2295,0.0538,0.2833,1359.1222,0.190814,-367.151317,-367.140978,-367.140033,-367.186491,39.171,-2064.3358100791,-2077.4011749681,-2089.848443492,-1917.0443875631 -gdb_57606,CC(C)(CC#N)C1CC1,3.29292,0.96866,0.9173,4.0479,85.97,-0.2892,0.0346,0.3238,1381.9239,0.192774,-367.225089,-367.215032,-367.214088,-367.259971,37.833,-2110.6284040271,-2123.8707264541,-2136.318622487,-1963.1537488831 -gdb_57607,CC(C)(CC#N)C1CN1,3.30311,0.98027,0.92776,3.0856,82.27,-0.2551,0.0294,0.2844,1348.6464,0.181697,-383.264516,-383.254641,-383.253697,-383.299187,36.804,-1986.765030026,-1999.2323788381,-2011.087278866,-1845.5353444501 -gdb_57608,CC(C)(CC#N)C1CO1,3.29694,0.99752,0.93979,4.0348,78.84,-0.2804,0.0307,0.3111,1319.6147,0.168907,-403.149042,-403.139271,-403.138327,-403.183602,36.03,-1926.574994255,-1938.2190512591,-1949.480955282,-1792.0132193131 -gdb_57609,CC(C)(CC#N)N1CC1,3.40319,1.00005,0.95162,4.0285,83.07,-0.2434,0.0346,0.278,1328.3469,0.180623,-383.260441,-383.250488,-383.249544,-383.295288,37.057,-1984.207930851,-1996.6263339611,-2008.481233989,-1843.0886868591 -gdb_57610,CC(O)(CC#C)C1CC1,3.49055,0.96065,0.91844,1.7266,84.36,-0.252,0.0483,0.3004,1376.4387,0.179057,-387.042419,-387.032072,-387.031128,-387.077838,38.932,-2008.272273492,-2020.4440655651,-2032.298965593,-1867.872154814 -gdb_57611,CC(O)(CC#C)C1CN1,3.42904,1.02617,0.96431,2.2987,80.7,-0.2399,0.0354,0.2753,1303.6157,0.168481,-403.091094,-403.081186,-403.080241,-403.125532,37.494,-1890.2121027231,-1901.770190994,-1913.031467508,-1755.5737716831 -gdb_57612,CC(O)(CC#C)C1CO1,3.54668,1.00838,0.94601,1.814,77.1,-0.2552,0.0493,0.3045,1302.3996,0.155648,-422.971478,-422.961708,-422.960764,-423.005868,36.657,-1827.4229246741,-1838.1790564431,-1848.847964461,-1699.4920373351 -gdb_57613,CC(O)(CC#N)C1CC1,3.51816,0.96276,0.92274,5.1252,79.2,-0.2792,0.0307,0.3099,1345.5692,0.168797,-403.151606,-403.1416,-403.140656,-403.187006,36.832,-1928.1839273311,-1939.68051972,-1950.942423743,-1794.149259949 -gdb_57614,CC(O)(CC#N)C1CN1,3.47646,1.02415,0.96317,2.3539,75.52,-0.2521,0.0185,0.2706,1278.2154,0.158109,-419.198391,-419.1888,-419.187856,-419.232733,35.519,-1808.9377645521,-1819.805592923,-1830.474500941,-1680.616566615 -gdb_57615,CC(O)(CC#N)C1CO1,3.55529,1.0144,0.95076,4.931,72,-0.2835,0.0294,0.3129,1271.0584,0.145453,-439.079917,-439.070543,-439.069599,-439.114143,34.473,-1746.8652017811,-1756.9806468611,-1767.056558874,-1625.2087769331 -gdb_57616,CC(C)(CC#C)CC#C,4.14387,0.83458,0.82502,0.2887,90.28,-0.2605,0.0339,0.2944,1475.6555,0.177819,-349.89861,-349.887799,-349.886855,-349.933858,40.584,-2054.7066844741,-2066.58793988,-2078.442839908,-1914.455285429 -gdb_57617,CC(C)(CC#C)CC#N,4.15055,0.83833,0.82923,3.5674,84.92,-0.2739,0.0172,0.2911,1442.6881,0.167661,-366.007177,-365.996753,-365.995809,-366.042267,38.409,-1974.2292827331,-1985.4642038691,-1996.726107892,-1840.2561112331 -gdb_57618,CC(C)(CC#N)CC#N,4.15777,0.842,0.83336,2.9516,79.59,-0.3297,0.0006,0.3303,1410.1788,0.157434,-382.114361,-382.104302,-382.103357,-382.149315,36.308,-1892.884036045,-1903.4588177131,-1914.127098222,-1765.2028972881 -gdb_57619,CC(CC#N)(CC#N)N,4.27847,0.85143,0.83931,3.6073,76.45,-0.2693,-0.0012,0.2681,1384.4823,0.146397,-398.159198,-398.149256,-398.148311,-398.194046,35.953,-1772.415485734,-1782.174505702,-1792.249790206,-1651.04520499 -gdb_57620,CC(CC#C)(CC#C)O,4.35593,0.84724,0.83186,1.5596,83.48,-0.2557,0.0279,0.2836,1434.0526,0.153747,-385.824192,-385.81347,-385.812526,-385.859654,39.596,-1871.675486863,-1881.834857573,-1892.503765591,-1744.673312844 -gdb_57621,CC(O)(CC#C)CC#N,4.34284,0.86291,0.85009,4.7651,78.08,-0.2773,0.014,0.2913,1384.6873,0.144007,-401.935954,-401.925812,-401.924868,-401.970885,37.146,-1793.202976377,-1802.837122054,-1812.913034067,-1672.244969046 -gdb_57622,CC(CC#N)(CC#N)O,4.38996,0.85301,0.83864,4.3897,73.07,-0.3064,-0.0062,0.3002,1371.1067,0.133443,-418.038642,-418.028756,-418.027811,-418.073623,35.245,-1709.036449225,-1717.9420569531,-1727.424345452,-1594.4871913111 -gdb_57623,CC(C)(CC1CC1)C#C,2.97964,0.92151,0.88049,0.7243,91.84,-0.2542,0.0621,0.3162,1479.1761,0.203208,-351.114736,-351.104289,-351.103345,-351.149852,39.892,-2189.985074694,-2203.8718488641,-2216.912740902,-2036.2798826891 -gdb_57624,CC(C)(CC1CC1)C#N,2.99503,0.92273,0.88419,4.1845,86.39,-0.2867,0.0442,0.3309,1450.6921,0.193011,-367.224294,-367.214186,-367.213241,-367.259259,37.8,-2110.129534372,-2123.3398538401,-2135.787122364,-1962.7069624751 -gdb_57625,CC(C)(CC1CN1)C#N,3.06508,0.9343,0.89639,2.7267,82.91,-0.2559,0.038,0.2939,1410.7258,0.181879,-383.264205,-383.254279,-383.253334,-383.299033,36.772,-1986.5698747271,-1999.0052205801,-2010.859493099,-1845.4387080641 -gdb_57626,CC(C)(CC1CO1)C#C,3.12559,0.93963,0.89948,1.5217,84.9,-0.2594,0.0562,0.3156,1411.8477,0.179134,-387.038044,-387.027784,-387.02684,-387.073316,38.185,-2005.5269216171,-2017.7533069731,-2029.608207001,-1865.0345591161 -gdb_57627,CC(C)(CC1CO1)C#N,3.15099,0.9431,0.90456,3.7217,79.47,-0.2807,0.038,0.3187,1380.9774,0.168973,-403.14706,-403.137155,-403.13621,-403.182201,36.074,-1925.3312714171,-1936.8912422151,-1948.152518729,-1791.1340792041 -gdb_57628,CC(C)(CN1CC1)C#C,3.02027,0.96207,0.92431,1.125,89,-0.2362,0.0589,0.295,1413.5295,0.191399,-367.150121,-367.139831,-367.138887,-367.185037,38.833,-2063.585309315,-2076.6814221451,-2089.129318178,-1916.1319894771 -gdb_57629,CC(C)(CN1CC1)C#N,3.04307,0.96178,0.92774,4.0112,83.62,-0.2499,0.0407,0.2906,1386.31,0.181219,-383.259315,-383.249365,-383.24842,-383.294104,36.741,-1983.501355717,-1995.9216413541,-2007.775913873,-1842.345716203 -gdb_57630,CC(C)(C#N)NC1CC1,3.03628,0.97335,0.92226,4.2593,83.4,-0.2274,0.0356,0.263,1388.7691,0.181008,-383.259115,-383.249048,-383.248104,-383.294301,37.63,-1983.375853917,-1995.7227210011,-2007.577621029,-1842.4693354761 -gdb_57631,CC(C)(C#C)OC1CC1,2.94947,1.01211,0.96178,1.3855,85.34,-0.2409,0.0454,0.2863,1369.0978,0.178239,-387.030912,-387.020617,-387.019673,-387.066419,38.755,-2001.0515274291,-2013.25594997,-2025.110849998,-1860.706629543 -gdb_57632,CC(C)(C#N)OC1CC1,2.96574,1.01495,0.96628,4.6585,79.98,-0.2597,0.0265,0.2862,1341.3528,0.167961,-403.13843,-403.12847,-403.127526,-403.173743,36.713,-1919.9158687471,-1931.44132655,-1942.703230573,-1785.826608082 -gdb_57633,CC(N)(CC1CC1)C#N,3.08984,0.92138,0.88589,3.0553,83.28,-0.2658,0.0351,0.3009,1429.4404,0.181899,-383.270577,-383.260541,-383.259597,-383.305516,37.421,-1990.568362075,-2002.9346819381,-2014.789581966,-1849.506848911 -gdb_57634,CC(N)(CC1CN1)C#N,3.3283,0.96655,0.92309,1.6013,79.89,-0.2449,0.0287,0.2737,1348.9181,0.171129,-399.309871,-399.300133,-399.299189,-399.34447,36.184,-1866.621529377,-1878.2856666691,-1889.547570692,-1731.72403712 -gdb_57635,CC(N)(CC1CO1)C#N,3.3019,0.96912,0.92641,4.4991,75.86,-0.254,0.0322,0.2863,1331.5843,0.158107,-419.189917,-419.18017,-419.179226,-419.224743,35.6,-1803.620253286,-1814.390190253,-1825.059098271,-1675.602769705 -gdb_57636,CC(N)(CN1CC1)C#N,3.13924,0.96666,0.92755,4.6853,80.18,-0.2532,0.0318,0.285,1361.3279,0.170085,-399.302699,-399.292804,-399.291859,-399.337572,36.348,-1862.121034829,-1873.686653208,-1884.947929722,-1727.395480038 -gdb_57637,CC(O)(CC1CC1)C#C,3.13813,0.9249,0.88089,1.0923,84.85,-0.2594,0.038,0.2974,1438.1254,0.179145,-387.042538,-387.032222,-387.031278,-387.077651,38.852,-2008.346947063,-2020.538191915,-2032.393091943,-1867.754810631 -gdb_57638,CC(O)(CC1CC1)C#N,3.14718,0.92621,0.8839,3.4956,79.56,-0.286,0.0193,0.3052,1410.4023,0.168984,-403.149843,-403.139938,-403.138994,-403.184674,36.701,-1927.077628964,-1938.637599762,-1949.899503785,-1792.685908961 -gdb_57639,CC(O)(CC1CN1)C#C,3.32717,0.97531,0.92793,2.6379,81.4,-0.2374,0.0304,0.2678,1354.2985,0.168351,-403.08215,-403.072104,-403.071159,-403.116992,37.668,-1884.5996622271,-1896.0711542561,-1907.33243077,-1750.214844823 -gdb_57640,CC(O)(CC1CN1)C#N,3.34633,0.97437,0.92698,2.1962,76.14,-0.2516,0.0111,0.2627,1329.8137,0.158012,-419.188431,-419.178747,-419.177803,-419.223101,35.608,-1802.687774912,-1813.4972449461,-1824.166152964,-1674.572399927 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-gdb_57665,CC(O)(CC=O)C1CO1,3.49993,0.94254,0.89107,3.1996,72.01,-0.2447,-0.0216,0.2231,1351.0741,0.1557,-460.149588,-460.139849,-460.138904,-460.184617,35.357,-1802.5126999011,-1813.28765694,-1823.955937449,-1674.7267671411 -gdb_57666,CC(C)(CC#C)NC=O,3.93337,0.89181,0.86696,3.3706,81.77,-0.2505,0.0259,0.2764,1396.9978,0.167439,-403.148737,-403.138162,-403.137218,-403.184002,38.727,-1926.38360401,-1937.5231437781,-1948.785047801,-1792.2642229131 -gdb_57667,CC(C)(CC#C)OC=N,2.16154,1.16911,0.92562,3.7554,83.2,-0.2567,0.0258,0.2824,1359.1816,0.166653,-403.11852,-403.10787,-403.106926,-403.154278,38.701,-1907.4221645571,-1918.5146411501,-1929.776545173,-1773.612145397 -gdb_57668,CC(C)(CC#C)OC=O,2.14707,1.17449,0.92528,4.2966,78.27,-0.2675,0.0084,0.2758,1335.2531,0.154436,-423.021658,-423.011197,-423.010253,-423.057135,37.706,-1858.9113262941,-1869.2338493441,-1879.902757362,-1731.6625412381 -gdb_57669,CC(C)(CC#N)NC=O,3.93982,0.89638,0.87188,4.1697,76.58,-0.2626,0.0129,0.2755,1364.0179,0.157113,-419.25569,-419.245451,-419.244507,-419.290891,36.689,-1844.8934027431,-1855.3546052821,-1866.0235133,-1717.1112350371 -gdb_57670,CC(C)(CC#N)OC=N,2.19524,1.16527,0.93017,6.1398,78.21,-0.2701,0.0138,0.2838,1331.2917,0.156388,-419.226219,-419.215937,-419.214993,-419.261851,36.61,-1826.4000850041,-1836.8343046561,-1847.503212674,-1698.888373677 -gdb_57671,CC(C)(CC#N)OC=O,2.17705,1.17177,0.92926,6.229,73.33,-0.2822,-0.0039,0.2782,1307.856,0.144159,-439.128635,-439.11855,-439.117606,-439.163921,35.634,-1777.436185243,-1787.1054714241,-1797.1813834371,-1656.4449199351 -gdb_57672,CC(C)(CC=O)CC#C,3.94488,0.80331,0.79696,2.3176,85.17,-0.25,-0.0274,0.2226,1509.1382,0.177797,-387.073631,-387.062776,-387.061832,-387.110182,39.317,-2027.8580844,-2039.7111019011,-2051.566001929,-1888.1683059101 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-gdb_57741,C(C(=O)C#N)N=C(N)N,2.97121,1.0442,0.91316,5.1498,73.05,-0.2377,-0.085,0.1527,1273.6028,0.112452,-450.150224,-450.140962,-450.140018,-450.184869,33.088,-1481.846815775,-1489.365628613,-1497.662552611,-1379.841462771 -gdb_57742,CC(C)C#CC#CC#C,7.60153,0.46495,0.44673,1.6877,119.23,-0.2306,-0.0444,0.1862,2397.996,0.133053,-347.495128,-347.484972,-347.484028,-347.530747,36.242,-1802.2033379641,-1810.9414007891,-1820.424316797,-1688.9266683021 -gdb_57743,CC(C)C#CC#CC#N,7.58651,0.46245,0.44438,6.5747,109.13,-0.2633,-0.07,0.1934,2363.8787,0.122922,-363.59399,-363.584247,-363.583303,-363.629457,33.917,-1715.6359613781,-1723.7440051671,-1732.63392517,-1608.6412843151 -gdb_57744,CC(O)C#CC#CC#C,8.16155,0.46021,0.44371,1.3091,110.89,-0.2377,-0.0556,0.1821,2346.6752,0.109363,-383.416012,-383.406111,-383.405167,-383.451429,35.048,-1616.2241030711,-1623.344447694,-1631.641371692,-1515.935614691 -gdb_57745,CC(O)C#CC#CC#N,8.16462,0.45719,0.44087,5.2084,100.75,-0.2707,-0.081,0.1897,2315.1427,0.099218,-399.513719,-399.504234,-399.50329,-399.548979,32.72,-1528.93195359,-1535.424161704,-1543.128089697,-1434.922320264 -gdb_57746,CC(C)C#CC#CC=O,6.67937,0.45251,0.43157,4.8535,104.22,-0.2551,-0.0793,0.1759,2459.3297,0.132743,-384.659076,-384.648601,-384.647657,-384.69869,35.092,-1768.4063307331,-1776.9435906781,-1786.426506686,-1657.3805358541 -gdb_57747,CC(O)C#CC#CC=O,6.73753,0.44846,0.43349,3.7151,96.08,-0.2651,-0.0858,0.1793,2396.9522,0.109118,-420.579566,-420.5694,-420.568456,-420.616657,33.91,-1582.1798572941,-1589.133284523,-1597.430208521,-1482.685795308 -gdb_57748,CC(C)C#CC(=O)C#C,3.11949,0.73613,0.61981,3.9403,89.25,-0.2639,-0.0765,0.1875,1786.6293,0.132139,-384.644835,-384.634498,-384.633554,-384.68228,35.798,-1759.4699750641,-1768.0938312511,-1777.576747259,-1647.0831131641 -gdb_57749,CC(C)C#CC(=O)C#N,3.13386,0.73671,0.62259,5.4966,84,-0.2944,-0.1043,0.1901,1755.4037,0.121504,-400.74492,-400.734867,-400.733923,-400.782257,33.999,-1673.670041985,-1681.5829304751,-1690.472850478,-1567.5927830801 -gdb_57750,CC(O)C#CC(=O)C#C,3.44262,0.69332,0.61834,3.2827,81.98,-0.2717,-0.0836,0.1881,1760.6253,0.108488,-420.565761,-420.555688,-420.554744,-420.602455,34.591,-1573.5170955491,-1580.5288811151,-1588.825805113,-1473.77391249 -gdb_57751,CC(O)C#CC(=O)C#N,3.44954,0.69608,0.61541,4.3647,76.64,-0.2988,-0.1114,0.1874,1733.4374,0.097832,-436.664722,-436.654942,-436.653998,-436.701482,32.782,-1487.0118423541,-1493.318307804,-1501.022235797,-1393.687448856 -gdb_57752,CC(C)C#CC(=O)C=O,2.93814,0.78004,0.63203,2.8582,82.21,-0.2566,-0.1015,0.1551,1738.954,0.131925,-421.821461,-421.811069,-421.810125,-421.859956,34.89,-1733.6285269351,-1742.2172426181,-1751.7001586261,-1621.6445258131 -gdb_57753,CC(O)C#CC(=O)C=O,3.07315,0.7402,0.63565,1.9672,74.82,-0.2633,-0.1084,0.1549,1704.9855,0.108296,-457.74201,-457.731895,-457.730951,-457.779386,33.695,-1547.4390765271,-1554.423879206,-1562.720803204,-1447.867830934 -gdb_57754,CC(C)C#CC(C)(C)C,2.86345,0.71825,0.67445,0.0634,99.3,-0.2395,0.0631,0.3026,1901.4354,0.225192,-352.353118,-352.341084,-352.34014,-352.393186,43.705,-2339.229305218,-2353.8973280931,-2368.124212141,-2175.2605760091 -gdb_57755,CC(C)C#CC(C)(C)O,2.96097,0.71607,0.67363,1.3188,92.11,-0.2415,0.0487,0.2902,1856.5896,0.20138,-388.27646,-388.264672,-388.263728,-388.314756,42.614,-2154.7924874471,-2167.8371445391,-2180.878036577,-2002.8267503901 -gdb_57756,CC(O)C#CC(C)(C)C,2.93992,0.71167,0.67144,1.7972,91.84,-0.2475,0.0421,0.2896,1851.4122,0.201618,-388.275708,-388.26391,-388.262966,-388.314945,42.513,-2154.3206006791,-2167.358982681,-2180.399874719,-2002.945349591 -gdb_57757,CC(O)C#CC(C)(C)O,3.04639,0.71106,0.66931,1.9717,84.8,-0.2526,0.0376,0.2902,1809.2074,0.177802,-424.199145,-424.187615,-424.186671,-424.236761,41.405,-1969.9433962631,-1981.3722176801,-1993.227117708,-1830.6658911861 -gdb_57758,CC(C)C#CC(C)C#C,2.82711,0.71089,0.63671,0.6766,94.23,-0.246,0.0403,0.2863,1880.9196,0.178753,-349.903429,-349.892178,-349.891234,-349.941671,40.066,-2057.7306503451,-2069.3358017911,-2081.190701819,-1919.358013246 -gdb_57759,CC(C)C#CC(C)C#N,2.78372,0.71745,0.65141,4.0783,89.09,-0.2646,0.0203,0.2849,1831.5332,0.168513,-366.011346,-366.000462,-365.999518,-366.049089,37.997,-1976.8453677541,-1987.7916347501,-1999.053538773,-1844.5369776311 -gdb_57760,CC(C)C#CC(N)C#N,2.80953,0.71996,0.65432,2.9565,85.8,-0.2672,0.0065,0.2736,1800.493,0.157683,-382.051106,-382.040356,-382.039412,-382.088721,37.479,-1853.1909542501,-1863.3321271991,-1874.001035217,-1727.1796169421 -gdb_57761,CC(C)C#CC(O)C#C,2.84929,0.70621,0.64744,1.9763,87,-0.2539,0.0121,0.2659,1823.2193,0.155248,-385.82273,-385.811763,-385.810819,-385.860859,38.699,-1870.758068705,-1880.7636997101,-1891.432607728,-1745.4294611891 -gdb_57762,CC(C)C#CC(O)C#N,2.90319,0.70946,0.64268,4.2034,82.09,-0.2764,-0.0094,0.267,1796.6625,0.144855,-401.92865,-401.918033,-401.917088,-401.966548,36.697,-1788.6196506411,-1797.9557295431,-1808.031014047,-1669.5234625131 -gdb_57763,CC(O)C#CC(C)C#C,2.81352,0.72068,0.64256,1.2247,86.74,-0.2549,0.0304,0.2852,1810.4203,0.155186,-385.825729,-385.814736,-385.813792,-385.863724,38.845,-1872.6399681961,-1882.629283967,-1893.298191985,-1747.227274474 -gdb_57764,CC(O)C#CC(C)C#N,2.85681,0.72389,0.63903,2.6071,81.66,-0.2728,0.0132,0.2861,1781.9744,0.144906,-401.933047,-401.922413,-401.921468,-401.971523,36.757,-1791.3788077141,-1800.704218963,-1810.779503467,-1672.645319788 -gdb_57765,CC(O)C#CC(N)C#N,2.88692,0.70883,0.65,3.5757,78.33,-0.2665,-0.001,0.2655,1757.389,0.134097,-417.971889,-417.961401,-417.960457,-418.009637,36.225,-1667.148340948,-1675.6761882581,-1685.159104266,-1554.3354004371 -gdb_57766,CC(O)C#CC(O)C#C,2.90637,0.7023,0.64903,1.5606,79.66,-0.2616,0.0051,0.2667,1770.4423,0.131718,-421.744662,-421.733992,-421.733048,-421.781813,37.448,-1685.4364632441,-1693.8507314251,-1703.333647433,-1572.609090026 -gdb_57767,CC(O)C#CC(O)C#N,2.92798,0.70227,0.65445,3.0141,74.72,-0.2824,-0.0158,0.2666,1737.075,0.12133,-437.849839,-437.839543,-437.838599,-437.886815,35.419,-1602.831805993,-1610.5915822871,-1619.48150229,-1496.271992667 -gdb_57768,CC(C)C#CC(C)C=O,2.84283,0.67555,0.62061,2.8422,90.2,-0.242,-0.0255,0.2166,1918.3619,0.178708,-387.085469,-387.074181,-387.073237,-387.124112,38.949,-2035.2865359421,-2046.8678420461,-2058.722742074,-1896.9095062801 -gdb_57769,CC(C)C#CC(O)C=O,3.52798,0.63208,0.62779,2.7302,82.77,-0.2533,-0.0413,0.212,1886.6418,0.155433,-423.00897,-422.998246,-422.997302,-423.04833,37.106,-1850.949492102,-1861.1069802851,-1871.775888303,-1726.1373244931 -gdb_57770,CC(O)C#CC(C)C=O,3.02148,0.68603,0.59042,1.4587,82.65,-0.2496,-0.0316,0.218,1877.4408,0.155033,-423.007318,-422.996254,-422.995309,-423.045789,37.779,-1849.9128472341,-1859.8569823571,-1870.525262866,-1724.5428241241 -gdb_57771,CC(O)C#CC(O)C=O,3.33262,0.65216,0.63726,3.0882,75.26,-0.2623,-0.0484,0.2139,1803.5364,0.131823,-458.930161,-458.919712,-458.918768,-458.96784,35.916,-1665.1629024721,-1673.715222633,-1683.198138641,-1552.4108303341 -gdb_57772,CC(C)C#CC1(CC1)C,3.30736,0.70638,0.66452,0.0693,97.45,-0.2246,0.059,0.2836,1868.137,0.203476,-351.131869,-351.120991,-351.120046,-351.168889,39.816,-2200.736186391,-2214.3525041821,-2227.392768711,-2048.225771522 -gdb_57773,CC(C)C#CC1(C)CN1,3.35406,0.71073,0.66455,1.7365,93.94,-0.2259,0.0456,0.2715,1837.3909,0.19219,-367.173627,-367.162843,-367.161899,-367.211149,38.923,-2078.3355358691,-2091.1216592531,-2103.569555286,-1932.517504485 -gdb_57774,CC(C)C#CC1(C)CO1,3.40533,0.72251,0.65169,1.9358,89.81,-0.2434,0.0347,0.2781,1822.2115,0.179249,-387.054143,-387.043461,-387.042517,-387.091447,38.198,-2015.6291890081,-2027.5907655661,-2039.445665594,-1876.4119247951 -gdb_57775,CC(C)C#CC1(CC1)O,3.43509,0.71972,0.6486,1.5326,90.24,-0.2276,0.0428,0.2703,1824.1433,0.179688,-387.053893,-387.043292,-387.042348,-387.092146,38.589,-2015.4723117581,-2027.4847165451,-2039.339616573,-1876.8505535861 -gdb_57776,CC(O)C#CC1(C)CC1,3.39181,0.71497,0.65166,1.908,90.16,-0.2355,0.0392,0.2747,1815.8285,0.179804,-387.054908,-387.044214,-387.04327,-387.092424,38.649,-2016.1092333931,-2028.063279843,-2039.918179871,-1877.025001088 -gdb_57777,CC(O)C#CC1(C)CN1,3.4545,0.70977,0.65737,1.4211,86.72,-0.2353,0.0257,0.261,1787.707,0.168639,-403.096089,-403.08558,-403.084636,-403.132797,37.699,-1893.3465101781,-1904.52746554,-1915.789369563,-1760.132624568 -gdb_57778,CC(O)C#CC1(C)CO1,3.52735,0.70786,0.65266,2.6495,82.5,-0.2534,0.0162,0.2697,1775.0186,0.1556,-422.975884,-422.965434,-422.96449,-423.013091,37.016,-1830.1877293281,-1840.5171549771,-1851.186062995,-1704.024534842 -gdb_57779,CC(O)C#CC1(O)CC1,3.55995,0.70412,0.65133,1.524,83.11,-0.2385,0.0319,0.2703,1776.0555,0.15604,-422.976665,-422.966307,-422.965363,-423.013865,37.412,-1830.6778138571,-1841.0649703341,-1851.733878352,-1704.5102268081 -gdb_57780,CC(C)C#CC1CC1C,3.35697,0.70598,0.6229,0.2347,97.78,-0.2243,0.054,0.2783,1912.9943,0.203792,-351.131966,-351.121079,-351.120135,-351.170078,39.403,-2200.797054764,-2214.4077249741,-2227.448617012,-2048.971879723 -gdb_57781,CC(C)C#CC1CC1O,3.47656,0.72909,0.64367,1.6788,90.48,-0.2371,0.0425,0.2796,1812.0539,0.179941,-387.054436,-387.043799,-387.042855,-387.092166,38.223,-2015.8130491451,-2027.8028636081,-2039.657763636,-1876.8631037661 -gdb_57782,CC(C)C#CC1CN1C,3.24409,0.73973,0.67541,1.483,93.83,-0.2186,0.0415,0.2601,1790.744,0.192008,-367.162431,-367.15172,-367.150776,-367.199833,38.394,-2071.3099451051,-2084.1418766461,-2096.589772679,-1925.4166126411 -gdb_57783,CC(C)C#CC1NC1C,3.45282,0.69668,0.61688,1.2958,94.28,-0.2311,0.0434,0.2745,1906.6899,0.19239,-367.171758,-367.161003,-367.160059,-367.209458,38.543,-2077.1627215481,-2089.9670426931,-2102.414938726,-1931.4563867661 -gdb_57784,CC(C)C#CC1OC1C,3.18128,0.72137,0.67033,2.017,89.79,-0.2428,0.0304,0.2732,1802.0335,0.179519,-387.05519,-387.044505,-387.043561,-387.093901,37.82,-2016.286190931,-2028.2458849621,-2040.10078499,-1877.9518318811 -gdb_57785,CC(O)C#CC1CC1C,3.42475,0.71497,0.62738,1.848,90.45,-0.2352,0.0374,0.2726,1842.5508,0.180164,-387.05504,-387.044377,-387.043433,-387.092402,38.238,-2016.1920645811,-2028.16556381,-2040.020463838,-1877.01119589 -gdb_57786,CC(O)C#CC1CC1O,3.57016,0.73715,0.64648,2.4735,83.16,-0.244,0.0262,0.2702,1747.0897,0.156306,-422.977063,-422.966666,-422.965722,-423.014195,37.029,-1830.9275624391,-1841.2902460651,-1851.959154083,-1704.7173047781 -gdb_57787,CC(O)C#CC1CN1C,3.66454,0.70858,0.62915,1.1592,87.31,-0.2267,0.0243,0.251,1812.4067,0.168399,-403.0849,-403.07443,-403.073486,-403.122006,37.202,-1886.3253119771,-1897.53074019,-1908.792644213,-1753.361174949 -gdb_57788,CC(O)C#CC1NC1C,3.51302,0.70615,0.62121,2.8477,86.86,-0.2411,0.0271,0.2682,1835.4657,0.168763,-403.094146,-403.083628,-403.082684,-403.131359,37.361,-1892.1272601911,-1903.302567972,-1914.564471995,-1759.230266626 -gdb_57789,CC(O)C#CC1OC1C,3.56186,0.70669,0.62379,2.383,82.8,-0.2529,0.0132,0.266,1808.5785,0.155897,-422.977045,-422.966619,-422.965675,-423.014385,36.622,-1830.916267277,-1841.2607531421,-1851.92966116,-1704.836531488 -gdb_57790,CC(C)C#CC1CCC1,4.27779,0.61513,0.58948,0.1249,97.44,-0.2362,0.0537,0.2899,2036.7182,0.204926,-351.130564,-351.120158,-351.119214,-351.168054,37.755,-2199.917287146,-2213.8297891851,-2226.870681223,-2047.701801507 -gdb_57791,CC(C)C#CC1CCO1,4.3242,0.6471,0.5941,1.7963,89.99,-0.2415,0.0293,0.2708,1950.2434,0.180951,-387.048499,-387.038204,-387.03726,-387.086164,36.044,-2012.0875282121,-2024.2919507531,-2036.146850781,-1873.0967947481 -gdb_57792,CC(C)C#CC1COC1,4.33336,0.61963,0.59137,1.9154,89.15,-0.2458,0.0432,0.2891,1966.3842,0.181099,-387.047524,-387.03727,-387.036325,-387.085274,35.966,-2011.4757069371,-2023.7058573471,-2035.560129866,-1872.5383117381 -gdb_57793,CC(O)C#CC1CCC1,4.56677,0.61575,0.56623,1.8746,90.23,-0.2447,0.0362,0.2809,2005.146,0.181372,-387.053089,-387.042915,-387.041971,-387.090908,36.552,-2014.9677945221,-2027.248145652,-2039.10304568,-1876.073697444 -gdb_57794,CC(O)C#CC1CCO1,4.06908,0.65793,0.6247,1.1136,82.28,-0.2498,0.0204,0.2702,1845.2286,0.157368,-422.970915,-422.960894,-422.95995,-423.008538,34.817,-1827.0696371071,-1837.6682641171,-1848.337172135,-1701.167486365 -gdb_57795,CC(O)C#CC1COC1,4.47971,0.61288,0.58871,1.0008,81.73,-0.2529,0.027,0.2798,1911.8737,0.157594,-422.969535,-422.959577,-422.958633,-423.006274,34.739,-1826.2036746871,-1836.8418347641,-1847.510742782,-1699.746805989 -gdb_57796,CC(C)C#CCC(=O)C,3.77805,0.59608,0.58353,2.9414,89.14,-0.2353,-0.0125,0.2228,2019.0438,0.178436,-387.096702,-387.085384,-387.08444,-387.135318,39.132,-2042.3353445391,-2053.8978253731,-2065.752725401,-1903.9413721341 -gdb_57797,CC(C)C#CCC(=O)N,3.889,0.62637,0.59185,3.233,85.35,-0.2388,0.0297,0.2685,1957.894,0.167943,-403.165615,-403.15429,-403.153345,-403.20542,38.911,-1936.9747009121,-1947.6436089301,-1958.904885444,-1805.7042106751 -gdb_57798,CC([NH3+])C#CCC([O-])=O,4.18147,0.66563,0.58969,5.7403,78.29,-0.2576,0.0152,0.2728,1843.9335,0.145829,-439.089471,-439.079182,-439.078238,-439.126735,35.926,-1752.8604227671,-1762.4016971121,-1772.4776091251,-1633.1103702611 -gdb_57799,CC(O)C#CCC(C)=O,3.95929,0.62344,0.597,3.3997,81.87,-0.2476,-0.0181,0.2295,1940.2469,0.154554,-423.018445,-423.007218,-423.006274,-423.057962,37.999,-1856.8951398771,-1866.7369910331,-1877.405899051,-1732.1814911811 -gdb_57800,CC(O)C#CCC(N)=O,4.25031,0.64213,0.57244,2.9513,78.32,-0.2422,0.0245,0.2667,1886.2033,0.145057,-439.09345,-439.082753,-439.081809,-439.131403,37.222,-1755.3572810781,-1764.6425317511,-1774.718443764,-1636.0395822731 -gdb_57801,CC(C)C#CCC1CC1,4.14549,0.59337,0.54264,0.128,96.04,-0.2391,0.0596,0.2987,2138.5726,0.204094,-351.126238,-351.115455,-351.114511,-351.1642,38.802,-2197.202683212,-2210.8786143581,-2223.919506396,-2045.2833818211 -gdb_57802,CC(C)C#CCC1CN1,4.42894,0.56939,0.55051,1.5181,92.75,-0.2414,0.0517,0.2931,2130.2704,0.192938,-367.1659,-367.155279,-367.154335,-367.204102,37.766,-2073.4867738261,-2086.3751811771,-2098.82307721,-1928.0954485621 -gdb_57803,CC(C)C#CCC1CO1,4.571,0.55986,0.54537,1.6346,89.36,-0.2435,0.0532,0.2968,2129.5354,0.180025,-387.047952,-387.037395,-387.036451,-387.086639,37.064,-2011.7442807891,-2023.7842959721,-2035.639196,-1873.3948615231 -gdb_57804,CC(C)C#CCN1CC1,3.04294,0.7454,0.73141,1.6476,91.36,-0.2328,0.0433,0.2761,1730.3501,0.192606,-367.158399,-367.14792,-367.146976,-367.195266,37.673,-2068.779828817,-2081.7573424461,-2094.205238479,-1922.5507790381 -gdb_57805,CC(O)C#CCC1CC1,4.26568,0.59019,0.5434,1.7487,88.72,-0.2475,0.0423,0.2899,2084.4953,0.18047,-387.048875,-387.038319,-387.037375,-387.087062,37.615,-2012.3234715961,-2024.364114288,-2036.219014316,-1873.66029783 -gdb_57806,CC(O)C#CCC1CN1,3.87263,0.61153,0.58259,2.08,84.95,-0.2485,0.0349,0.2833,1975.179,0.169408,-403.088425,-403.078089,-403.077145,-403.125913,36.532,-1888.537281202,-1899.826795621,-1911.088699644,-1755.8128526121 -gdb_57807,CC(O)C#CCC1CO1,4.7496,0.56113,0.53659,2.4092,81.9,-0.252,0.0356,0.2876,2073.6723,0.156446,-422.970295,-422.959994,-422.95905,-423.008348,35.856,-1826.6805815271,-1837.1035060171,-1847.772414035,-1701.048259655 -gdb_57808,CC(O)C#CCN1CC1,3.63558,0.70208,0.65167,1.125,84.6,-0.2372,0.0341,0.2713,1786.1738,0.168885,-403.080822,-403.070537,-403.069593,-403.117996,36.498,-1883.7663302751,-1895.087847653,-1906.349751676,-1750.844863859 -gdb_57809,CC(C)C#CCCC#C,5.9313,0.48683,0.46321,0.7787,96.07,-0.2457,0.0449,0.2906,2382.6313,0.179127,-349.90752,-349.896302,-349.895358,-349.946227,39.418,-2060.297789664,-2071.9236489071,-2083.778548935,-1922.2169442501 -gdb_57810,CC(C)C#CCCC#N,5.9353,0.48499,0.46172,4.3475,90.59,-0.2594,0.0262,0.2857,2345.5579,0.168899,-366.015624,-366.004777,-366.003833,-366.054221,37.318,-1979.5298512561,-1990.4993360851,-2001.761240108,-1847.7573538191 -gdb_57811,CC(O)C#CCCC#C,6.32269,0.48048,0.45984,1.3599,88.62,-0.2531,0.0327,0.2859,2337.2748,0.155507,-385.829898,-385.81892,-385.817976,-385.868438,38.219,-1875.2560532171,-1885.254781623,-1895.923689641,-1750.1853519 -gdb_57812,CC(O)C#CCCC#N,6.31628,0.47904,0.45829,3.3177,83.14,-0.2679,0.0184,0.2863,2299.6876,0.145294,-401.93752,-401.926936,-401.925992,-401.975635,36.105,-1794.1856554711,-1803.5424421701,-1813.618354183,-1675.225636796 -gdb_57813,CC(C)C#CCCC=O,5.56612,0.45849,0.44332,2.7861,90.65,-0.2445,-0.0257,0.2189,2476.585,0.178912,-387.084249,-387.072997,-387.072053,-387.123794,38.266,-2034.5209749621,-2046.1248713901,-2057.979771418,-1896.709958418 -gdb_57814,CC(C)C#CCNC=O,4.72159,0.52285,0.4987,3.9687,87.44,-0.2454,0.0256,0.271,2233.9073,0.168843,-403.154572,-403.143618,-403.142674,-403.193855,37.371,-1930.045119025,-1940.9468328821,-1952.208736905,-1798.4470690901 -gdb_57815,CC(C)C#CCOC=N,3.17715,0.65582,0.57091,3.8386,86.96,-0.2588,0.0198,0.2786,1972.4416,0.168313,-403.120758,-403.109843,-403.108899,-403.160599,37.195,-1908.8265296991,-1919.7527164071,-1931.01462043,-1777.5786297861 -gdb_57816,CC(C)C#CCOC=O,3.66202,0.57964,0.54706,4.3664,82.91,-0.265,0.0023,0.2673,2061.5653,0.15606,-423.024029,-423.013307,-423.012363,-423.062702,36.211,-1860.3991501331,-1870.5578933341,-1881.226801352,-1735.1558838411 -gdb_57817,CC(O)C#CCCC=O,5.90904,0.4524,0.43993,2.1941,83.26,-0.251,-0.0297,0.2213,2426.774,0.155269,-423.006416,-422.995397,-422.994453,-423.046004,37.072,-1849.3468341161,-1859.3192071441,-1869.988115162,-1724.677738559 -gdb_57818,CC(O)C#CCNC=O,4.97279,0.51862,0.49409,2.5389,80.07,-0.2521,0.0197,0.2718,2181.2659,0.145266,-439.076682,-439.066012,-439.065068,-439.115459,36.13,-1744.8352101661,-1754.137403582,-1764.213315595,-1626.0345787771 -gdb_57819,CC(O)C#CCOC=N,3.16024,0.65085,0.57304,2.5938,79.46,-0.2671,0.0106,0.2776,1912.2502,0.144707,-439.04264,-439.03201,-439.031066,-439.081045,35.977,-1723.4735487881,-1732.800842564,-1742.876754577,-1604.4394840511 -gdb_57820,CC(O)C#CCOC=O,3.7922,0.58022,0.53414,4.7461,75.57,-0.2742,-0.0041,0.2701,2021.1941,0.132466,-458.945212,-458.934772,-458.933828,-458.98335,34.983,-1674.6075404311,-1683.1655081731,-1692.6484241811,-1562.1434949241 -gdb_57821,CC(C)C(=O)C#CC#C,3.96534,0.71647,0.63862,2.9287,94.32,-0.26,-0.0773,0.1827,1735.2995,0.131877,-384.658367,-384.648088,-384.647144,-384.694519,36.137,-1767.961426852,-1776.621678561,-1786.104594569,-1654.7631958151 -gdb_57822,CC(C)C(=O)C#CC#N,3.97847,0.71162,0.6345,3.9382,85.77,-0.2854,-0.1031,0.1824,1709.4289,0.121647,-400.754424,-400.744524,-400.74358,-400.790397,33.93,-1679.633887521,-1687.6427848881,-1696.532704891,-1572.70070634 -gdb_57823,CC(O)C(=O)C#CC#C,4.10874,0.72405,0.63705,3.6691,88.19,-0.2707,-0.0917,0.179,1670.4681,0.10856,-420.585985,-420.576249,-420.575304,-420.621321,34.438,-1586.207837565,-1593.4310936641,-1601.727390153,-1485.612497284 -gdb_57824,CC(O)C(=O)C#CC#N,4.11769,0.71849,0.63269,1.7515,79.74,-0.2893,-0.1177,0.1716,1645.7556,0.098166,-436.680334,-436.670909,-436.669965,-436.715594,32.38,-1496.8085128621,-1503.337744007,-1511.041672,-1402.5428558641 -gdb_57825,CN(C)C(=O)C#CC#C,4.22182,0.75233,0.64372,3.6553,93.81,-0.2479,-0.0559,0.192,1675.2022,0.121276,-400.71811,-400.707979,-400.707034,-400.753731,34.967,-1656.846525695,-1664.7104684831,-1673.599760977,-1549.692461346 -gdb_57826,CN(C)C(=O)C#CC#N,4.22721,0.74795,0.64064,5.6156,85.66,-0.267,-0.0816,0.1854,1647.624,0.111118,-416.815322,-416.805575,-416.80463,-416.850794,32.738,-1569.243759259,-1576.45948525,-1584.755781739,-1468.373570036 -gdb_57827,CC(C)C(=O)C#CC=O,3.6589,0.69123,0.62821,3.1602,82.21,-0.2739,-0.0818,0.1921,1770.0433,0.131774,-421.822208,-421.811731,-421.810787,-421.859445,34.976,-1734.0972761581,-1742.632653576,-1752.115569584,-1621.323868714 -gdb_57828,CC(O)C(=O)C#CC=O,3.7927,0.70867,0.62669,1.8837,75.68,-0.2819,-0.0931,0.1888,1692.7409,0.108357,-457.748879,-457.738897,-457.737953,-457.785479,33.365,-1551.7494358481,-1558.8176972241,-1567.1146212221,-1451.6912432711 -gdb_57829,CN(C)C(=O)C#CC=O,3.8732,0.7322,0.63463,4.3305,82.11,-0.2585,-0.0766,0.1819,1699.8794,0.121139,-437.882655,-437.872285,-437.871341,-437.919625,33.808,-1623.424141337,-1631.137481965,-1640.027401968,-1516.860562957 -gdb_57830,CC(C)C(=O)C(=O)C#C,3.10897,1.05398,0.88411,0.4313,76.71,-0.2498,-0.1019,0.1479,1342.5669,0.13141,-421.820062,-421.809781,-421.808836,-421.85623,35.723,-1732.7506418441,-1741.409011026,-1750.891299525,-1619.306427279 -gdb_57831,CC(C)C(=O)C(=O)C#N,3.12444,1.05064,0.88101,4.1223,71.19,-0.2776,-0.1313,0.1463,1321.8961,0.120728,-437.917798,-437.907795,-437.906851,-437.95378,34.005,-1645.4766901241,-1653.4203265551,-1662.3102465581,-1538.293132852 -gdb_57832,CC(O)C(=O)C(=O)C#C,3.16486,1.07864,0.87907,2.2399,70.28,-0.2689,-0.1154,0.1535,1286.075,0.108033,-457.745579,-457.735788,-457.734844,-457.781052,34.134,-1549.6786561481,-1556.8667717431,-1565.1636957411,-1448.913260928 -gdb_57833,CC(O)C(=O)C(=O)C#N,3.18726,1.07373,0.87451,2.2697,64.97,-0.2931,-0.1451,0.148,1266.7316,0.097175,-473.841701,-473.832112,-473.831168,-473.87714,32.548,-1461.3919049021,-1467.817597062,-1475.5215250551,-1366.982548343 -gdb_57834,CN(C)C(=N)C(=O)C#C,2.28575,1.38509,0.99013,3.9459,79.17,-0.2321,-0.0849,0.1472,1220.6203,0.133291,-417.973132,-417.963143,-417.962199,-418.008435,35.085,-1667.928334635,-1676.769308936,-1686.252224944,-1553.581134619 -gdb_57835,CN(C)C(=N)C(=O)C#N,2.28799,1.40713,0.99599,2.8545,74.14,-0.2497,-0.1137,0.136,1192.4361,0.122485,-434.072128,-434.062369,-434.061425,-434.107377,33.433,-1581.445044255,-1589.541165373,-1598.431085376,-1473.44133272 -gdb_57836,CN(C)C(=O)C(=O)C#C,3.00758,1.1441,0.91483,2.6602,76.17,-0.2472,-0.0808,0.1664,1279.3915,0.120738,-437.877809,-437.867588,-437.866644,-437.914058,34.512,-1620.3832327231,-1628.190072192,-1637.079992195,-1513.367220354 -gdb_57837,CN(C)C(=O)C(=O)C#N,3.08855,1.14343,0.89824,5.7821,70.87,-0.2721,-0.111,0.1611,1262.9872,0.110124,-453.976578,-453.966631,-453.965686,-454.01283,32.767,-1533.7574978001,-1540.847094482,-1549.143390971,-1433.120741925 -gdb_57838,CC(C)C(=O)C(=O)C=O,2.52042,1.09799,1.03685,2.0619,69.97,-0.2449,-0.111,0.1339,1269.5314,0.130906,-458.990577,-458.98013,-458.979186,-459.027447,34.977,-1703.0744862161,-1711.628061395,-1721.1109774031,-1589.814759297 -gdb_57839,CC(O)C(=O)C(=O)C=O,2.53272,1.12437,1.03707,1.6701,63.29,-0.2602,-0.1248,0.1354,1212.3257,0.107493,-494.915745,-494.905791,-494.904847,-494.951995,33.397,-1519.7834998791,-1526.868703998,-1535.165627996,-1419.2496554801 -gdb_57840,CN(C)C(=N)C(=O)C=O,2.22774,1.34434,1.13381,2.1291,74.19,-0.2297,-0.1063,0.1234,1168.737,0.13249,-455.146989,-455.136615,-455.135671,-455.183413,34.673,-1640.349314085,-1648.948069912,-1658.43098592,-1526.449527986 -gdb_57841,CN(C)C(=O)C(=O)C=O,2.4844,1.20341,1.051,3.5131,69.45,-0.2461,-0.0989,0.1472,1214.6884,0.120499,-475.051696,-475.041422,-475.040478,-475.088104,33.712,-1592.823037443,-1600.595991426,-1609.485911429,-1485.650775333 -gdb_57842,CC(C)C(=O)C(C)(C)C,2.29026,1.09812,1.09495,2.4208,88.68,-0.2335,-0.0096,0.2239,1383.23,0.224884,-389.529379,-389.517581,-389.516636,-389.566196,43.279,-2313.1588163041,-2327.9743037941,-2342.200560333,-2146.894031664 -gdb_57843,CC(C)C(=O)C(C)(C)O,2.35053,1.18723,1.05693,2.5041,82.1,-0.2364,-0.012,0.2245,1330.2538,0.201135,-425.459489,-425.447952,-425.447008,-425.496287,42.173,-2132.9689794451,-2146.170513787,-2159.211405825,-1979.807210234 -gdb_57844,CC(O)C(=O)C(C)(C)C,2.34603,1.1585,1.04324,2.7763,81.79,-0.2493,-0.0245,0.2248,1334.0376,0.201871,-425.455724,-425.444546,-425.443602,-425.491732,41.482,-2130.60640806,-2144.0332181331,-2157.074110171,-1976.948906739 -gdb_57845,CC(O)C(=O)C(C)(C)O,2.40184,1.21828,1.05155,3.7938,75.17,-0.2566,-0.0275,0.2291,1272.3222,0.177874,-461.387758,-461.376754,-461.37581,-461.423481,40.531,-1951.6238985171,-1963.382162159,-1975.237062187,-1810.902495231 -gdb_57846,CC(C)(C)C(=O)N(C)C,2.3335,1.26755,1.02382,3.229,87.43,-0.2328,0.0339,0.2667,1336.4225,0.214292,-405.580046,-405.568324,-405.56738,-405.617252,41.98,-2196.348643463,-2210.3226413841,-2223.956529427,-2036.705333791 -gdb_57847,CC(C)(C(=O)N(C)C)O,2.38428,1.27366,1.03332,4.475,80.69,-0.2328,0.0343,0.2671,1289.2198,0.190083,-441.501792,-441.49016,-441.489216,-441.540702,41.031,-2010.9103213281,-2023.163062062,-2035.610958095,-1865.451225092 -gdb_57848,CC(C#C)C(=O)N(C)C,2.22855,1.29238,0.96418,3.1697,83.25,-0.2387,0.021,0.2597,1313.4203,0.167667,-403.143971,-403.133016,-403.132072,-403.180372,38.441,-1923.3928961161,-1934.2939824641,-1945.555886487,-1789.986365243 -gdb_57849,CC(C#N)C(=O)N(C)C,2.22315,1.34789,0.96446,3.7319,77.9,-0.2539,0.0035,0.2574,1277.8074,0.157317,-419.251677,-419.241037,-419.240093,-419.288072,36.407,-1842.375209126,-1852.584780556,-1863.253688574,-1715.342287166 -gdb_57850,CC(C)C(=O)C(C)C#C,2.16955,1.16767,0.96148,2.1299,84.78,-0.2398,-0.0192,0.2206,1375.9433,0.178212,-387.086362,-387.075235,-387.074291,-387.123565,39.664,-2035.8469014791,-2047.5292365321,-2059.38413656,-1896.566258857 -gdb_57851,CC(C)C(=O)C(C)C#N,2.32186,1.1914,0.93064,4.2304,79.79,-0.263,-0.0399,0.2232,1348.8127,0.167976,-403.191459,-403.180751,-403.179807,-403.227912,37.573,-1953.1920435081,-1964.248124579,-1975.510028602,-1819.818143103 -gdb_57852,CC(C)C(=O)C(O)C#C,2.20405,1.18901,0.96844,2.9434,77.49,-0.2583,-0.0349,0.2234,1320.6191,0.155004,-423.01045,-422.999852,-422.998908,-423.047483,37.794,-1851.8782054221,-1862.114759739,-1872.783667757,-1725.60582437 -gdb_57853,CC(C)C(=O)C(O)C#N,2.2261,1.17225,0.9758,4.0366,72.65,-0.2871,-0.055,0.2321,1300.1954,0.14454,-439.115572,-439.105297,-439.104353,-439.15242,35.829,-1769.2390351761,-1778.789094647,-1788.8650066601,-1649.227938926 -gdb_57854,CC(O)C(=O)C(C)C#C,2.16598,1.26586,1.00391,2.7225,77.35,-0.259,-0.0347,0.2244,1268.059,0.155183,-423.012501,-423.002071,-423.001127,-423.048017,37.881,-1853.165226381,-1863.50720221,-1874.176110228,-1725.940914176 -gdb_57855,CC(O)C(=O)C(C)C#N,2.33117,1.2169,0.93854,3.4762,72.87,-0.2808,-0.0552,0.2256,1289.0955,0.14458,-439.118356,-439.10811,-439.107166,-439.154229,35.981,-1770.9860202321,-1780.554277464,-1790.630189477,-1650.363102707 -gdb_57856,CC(O)C(=O)C(O)C#C,2.29495,1.26361,0.94138,1.6919,70.57,-0.2697,-0.0485,0.2212,1256.5699,0.131616,-458.934081,-458.923989,-458.923045,-458.969413,36.354,-1667.6227377521,-1676.399078626,-1685.881994634,-1553.397901991 -gdb_57857,CC(O)C(=O)C(O)C#N,2.29161,1.2895,0.92504,2.2594,65.56,-0.2873,-0.0673,0.22,1238.0291,0.121025,-475.037986,-475.028155,-475.027211,-475.073377,34.515,-1584.2198890531,-1592.2708295231,-1601.1607495261,-1476.40945029 -gdb_57858,CN(C)C(=N)C(O)C#N,2.95189,1.11455,0.88991,4.181,75.53,-0.2327,-0.0157,0.217,1314.1946,0.146021,-435.262098,-435.251673,-435.250729,-435.298147,35.979,-1700.310309071,-1709.765614683,-1719.841526696,-1579.437642964 -gdb_57859,CN(C)C(=O)C(N)C#C,2.23893,1.29801,0.97428,3.3713,79.53,-0.2404,0.0172,0.2576,1283.1309,0.156844,-419.186112,-419.175188,-419.174244,-419.222564,37.962,-1801.232581541,-1811.263940415,-1821.932848433,-1674.235427594 -gdb_57860,CN(C)C(=O)C(N)C#N,2.2354,1.33962,0.97836,4.7519,74.3,-0.2596,-0.0008,0.2588,1249.7549,0.146386,-435.292975,-435.282321,-435.281376,-435.329692,35.998,-1719.6859044641,-1728.997510515,-1739.0727950191,-1599.232414369 -gdb_57861,CN(C)C(=O)C(O)C#C,2.25517,1.32415,0.97157,4.3955,75.76,-0.2549,0.0088,0.2637,1258.1258,0.144634,-439.069705,-439.05937,-439.058426,-439.105394,36.445,-1740.457079873,-1749.969488804,-1760.045400817,-1619.718700692 -gdb_57862,CN(C)C(=O)C(O)C#N,2.25396,1.36701,0.97784,5.0862,70.6,-0.2712,-0.01,0.2613,1223.1887,0.134172,-455.175934,-455.165934,-455.16499,-455.211455,34.444,-1658.51256209,-1667.346006283,-1676.828922291,-1544.046135364 -gdb_57863,CC(C)C(=N)N(C)C=O,2.55388,1.12179,0.87912,0.8968,82.65,-0.2579,-0.0185,0.2394,1393.3294,0.181486,-420.443189,-420.432839,-420.431895,-420.478888,37.438,-1962.20809282,-1974.376747348,-1986.231647376,-1821.367462824 -gdb_57864,CC(C)C(=O)C(C)C=O,2.23601,1.18248,0.90664,2.12,80.16,-0.246,-0.0468,0.1992,1382.184,0.17833,-424.265133,-424.25408,-424.253136,-424.302085,38.476,-2011.3514601551,-2023.079603365,-2034.934503393,-1871.657289102 -gdb_57865,CC(C)C(=O)C(O)C=O,2.54858,1.0251,0.93362,4.4473,73.94,-0.2548,-0.0551,0.1997,1366.4023,0.154867,-460.187696,-460.177225,-460.176281,-460.224122,36.665,-1826.4258128731,-1836.7414333241,-1847.4103413421,-1699.5165101861 -gdb_57866,CC(C)C(=O)N(C)C=N,3.08617,0.99809,0.87234,1.973,83.47,-0.2475,-0.0139,0.2336,1427.6986,0.181388,-420.449927,-420.439367,-420.438423,-420.485746,37.644,-1966.436248462,-1978.4731261,-1990.3280261281,-1825.6709195461 -gdb_57867,CC(C)C(=O)N(C)C=O,2.57919,1.11787,0.88527,2.0081,78.2,-0.2633,-0.0307,0.2326,1376.2244,0.168655,-440.348607,-440.338024,-440.33708,-440.384783,36.904,-1915.1279750771,-1926.2618672641,-1937.5237712871,-1781.3242310071 -gdb_57868,CC(C=O)C(=O)N(C)C,2.13624,1.3275,0.94851,1.9789,78.49,-0.2431,-0.038,0.2051,1309.8946,0.16786,-440.324438,-440.313541,-440.312597,-440.361018,37.255,-1899.9617100561,-1910.898564417,-1922.16046844,-1766.411479622 -gdb_57869,CC(N)C(=O)N(C)C=O,2.60659,1.11702,0.88505,0.7973,74.72,-0.2538,-0.0346,0.2192,1348.5892,0.157929,-456.393283,-456.382831,-456.381887,-456.429205,36.41,-1794.558395817,-1804.88531143,-1815.554219448,-1666.972638428 -gdb_57870,CC(O)C(=N)N(C)C=O,2.60754,1.17075,0.87572,2.0778,75.7,-0.2598,-0.0223,0.2375,1340.0684,0.157949,-456.369248,-456.359182,-456.358237,-456.404558,36.21,-1779.476217002,-1790.045351089,-1800.713631598,-1651.506424105 -gdb_57871,CC(O)C(=O)C(C)C=O,2.25467,1.20476,0.9101,2.0301,73.34,-0.262,-0.0605,0.2015,1323.3359,0.154952,-460.19274,-460.182141,-460.181197,-460.229222,36.861,-1829.5909682691,-1839.826267568,-1850.495175586,-1702.716806086 -gdb_57872,CC(O)C(=O)C(O)C=O,2.81918,1.04083,0.90306,2.979,66.65,-0.2679,-0.0691,0.1988,1311.8692,0.131625,-496.112807,-496.10287,-496.101925,-496.148253,35.058,-1643.0990585231,-1651.972035783,-1661.4543242821,-1528.689735116 -gdb_57873,CC(O)C(=O)N(C)C=N,3.16512,1.01908,0.8683,1.8513,76.31,-0.2589,-0.0264,0.2326,1368.9983,0.157928,-456.37747,-456.367313,-456.366369,-456.412959,36.07,-1784.6355960001,-1795.1476267681,-1805.8165347861,-1656.7781272141 -gdb_57874,CC(O)C(=O)N(C)C=O,3.1723,1.01427,0.86576,2.4152,70.78,-0.2663,-0.0429,0.2234,1347.2962,0.145424,-476.274429,-476.264463,-476.263519,-476.309592,35.212,-1732.247379626,-1741.990711869,-1752.066623882,-1610.922907039 -gdb_57875,CN(C)C(=O)C(O)C=O,2.57003,1.13491,0.9596,5.8661,71.76,-0.2478,-0.0359,0.2119,1290.5709,0.144243,-476.246118,-476.235712,-476.234768,-476.282351,35.519,-1714.4819723271,-1723.94920061,-1734.025112623,-1593.82893437 -gdb_57876,CN(C)C(=O)N(C)C=N,2.59881,1.22579,0.93018,3.4474,80.67,-0.2394,0.005,0.2444,1317.1173,0.170046,-436.496581,-436.485969,-436.485025,-436.532587,36.685,-1847.107882004,-1858.222948921,-1869.484852944,-1712.837271238 -gdb_57877,CN(C)C(=O)N(C)C=O,2.5899,1.21901,0.93043,3.3962,75.32,-0.2526,-0.006,0.2467,1298.0563,0.15752,-456.396829,-456.386235,-456.385291,-456.433293,35.803,-1796.783542731,-1807.021352066,-1817.690260084,-1669.53789522 -gdb_57878,CC(C)C(=O)C1(CC1)C,2.63909,1.15377,1.00094,2.5366,86.54,-0.2364,-0.0102,0.2262,1348.7513,0.203576,-388.311841,-388.30138,-388.300435,-388.34737,39.044,-2176.9943833761,-2190.8717449111,-2203.91200944,-2023.2923289161 -gdb_57879,CC(C)C(=O)C1(C)CN1,2.63956,1.17222,1.01971,2.674,82.93,-0.2483,-0.022,0.2264,1312.2426,0.192365,-404.355533,-404.3452,-404.344256,-404.390761,38.094,-2055.80733526,-2068.875837694,-2081.323733727,-1908.293774558 -gdb_57880,CC(C)C(=O)C1(C)CO1,2.49814,1.28959,1.00638,1.2673,78.64,-0.2416,-0.0237,0.2179,1282.5978,0.178978,-424.232628,-424.222204,-424.22126,-424.268278,37.733,-1990.95428011,-2003.077126481,-2014.932026509,-1850.443092339 -gdb_57881,CC(C)C(=O)C1(CC1)O,2.72039,1.19662,0.99878,2.2615,79.67,-0.2345,-0.0135,0.2209,1296.3163,0.179459,-424.238067,-424.227805,-424.226861,-424.273404,38.071,-1994.3673015611,-2006.59180439,-2018.446704418,-1853.6597034731 -gdb_57882,CC(O)C(=O)C1(C)CC1,2.68298,1.18607,1.00237,3.2263,79.55,-0.255,-0.0249,0.2302,1287.3878,0.180263,-424.24065,-424.230676,-424.229732,-424.275583,37.391,-1995.9881573081,-2008.393382729,-2020.248282757,-1855.027045584 -gdb_57883,CC(O)C(=O)C1(C)CN1,2.72944,1.20443,0.97508,1.8416,76.53,-0.2591,-0.0375,0.2216,1274.512,0.169037,-440.28211,-440.272245,-440.271301,-440.31701,36.452,-1873.4005091041,-1884.984952753,-1896.246856776,-1738.79606355 -gdb_57884,CC(O)C(=O)C1(C)CO1,2.5584,1.32745,0.99601,2.7164,72.05,-0.2625,-0.0399,0.2226,1227.5515,0.155872,-460.160953,-460.151157,-460.150213,-460.195634,35.927,-1809.6443396861,-1820.383528712,-1831.05243673,-1681.640033794 -gdb_57885,CC(O)C(=O)C1(O)CC1,2.77499,1.21992,0.99832,2.9054,72.96,-0.256,-0.0293,0.2267,1239.4812,0.156203,-460.166815,-460.157086,-460.156141,-460.201483,36.359,-1813.3227974441,-1824.104029573,-1834.7723100821,-1685.310333935 -gdb_57886,CC1(CC1)C(=O)N(C)C,2.54329,1.26549,1.07629,3.3131,84.13,-0.2331,0.031,0.2642,1266.7781,0.192379,-404.365912,-404.355384,-404.354439,-404.401405,38.103,-2062.320251171,-2075.26638935,-2087.713657874,-1914.972980354 -gdb_57887,CN(C)C(=O)C1(C)CN1,2.55063,1.28144,1.09634,2.5202,80.49,-0.2322,0.0204,0.2526,1235.3932,0.181269,-420.406878,-420.396493,-420.395549,-420.442255,37.205,-1939.422613521,-1951.569305234,-1963.424205262,-1798.379925627 -gdb_57888,CN(C)C(=O)C1(C)CO1,2.54487,1.28156,1.10679,1.9402,77.03,-0.2369,0.0234,0.2604,1220.945,0.168045,-440.290595,-440.280059,-440.279115,-440.327241,36.668,-1878.724922969,-1889.888308079,-1901.150212102,-1745.216108129 -gdb_57889,CN(C)C(=O)C1(CC1)O,2.72466,1.29746,1.01306,2.3536,77.68,-0.2319,0.0216,0.2534,1243.0816,0.168815,-440.291982,-440.281768,-440.280824,-440.327689,36.829,-1879.5952779521,-1890.96072096,-1902.222624983,-1745.497232161 -gdb_57890,CC(C)C(=O)C1CC1C,2.82701,1.00267,0.95262,2.4906,87.25,-0.2363,-0.0105,0.2258,1429.9355,0.203554,-388.314205,-388.303593,-388.302648,-388.350363,38.834,-2178.4778146521,-2192.260422328,-2205.300686857,-2025.1704633531 -gdb_57891,CC(C)C(=O)C1CC1O,3.08907,1.04026,0.88222,3.2036,80.81,-0.24,-0.0222,0.2178,1398.6036,0.180334,-424.241118,-424.231171,-424.230227,-424.276511,36.88,-1996.28183152,-2008.7039996841,-2020.5588997121,-1855.6093739361 -gdb_57892,CC(C)C(=O)C1CN1C,2.96552,1.01143,0.96006,1.5729,84.59,-0.225,-0.0243,0.2006,1395.8899,0.19174,-404.342101,-404.331641,-404.330697,-404.377983,37.88,-2047.3786343721,-2060.367443163,-2072.815339196,-1900.275464556 -gdb_57893,CC(C)C(=O)C1NC1C,2.3395,1.11069,1.0685,2.6505,83.15,-0.2338,-0.015,0.2188,1337.3288,0.192012,-404.350731,-404.340155,-404.339211,-404.386848,38.168,-2052.7940370421,-2065.710054789,-2078.157950822,-1905.838331841 -gdb_57894,CC(C)C(=O)C1OC1C,2.37769,1.12685,1.07346,1.7665,79.28,-0.243,-0.0247,0.2183,1311.4289,0.179145,-424.233145,-424.222674,-424.22173,-424.26908,37.445,-1991.278702263,-2003.372055711,-2015.226955739,-1850.946354557 -gdb_57895,CC(C)C(=O)N1CC1C,3.25898,0.90908,0.88093,2.7788,84.78,-0.2411,0.0073,0.2485,1500.4152,0.191801,-404.365483,-404.354854,-404.35391,-404.4019,37.964,-2062.05104981,-2074.93380958,-2087.381705613,-1915.2835973091 -gdb_57896,CC(O)C(=O)C1CC1C,2.86188,1.00923,0.96,3.2991,80.51,-0.2595,-0.0257,0.2338,1372.401,0.180457,-424.243557,-424.233535,-424.232591,-424.278803,37.033,-1997.8123259711,-2010.1874309601,-2022.042330988,-1857.047624564 -gdb_57897,CC(O)C(=O)C1CC1O,3.04565,1.01893,0.9662,2.9524,73.92,-0.2519,-0.0359,0.216,1314.0173,0.157046,-460.169127,-460.159685,-460.158741,-460.203738,35.302,-1814.7735982521,-1825.7349254641,-1836.4038334821,-1686.72536673 -gdb_57898,CC(O)C(=O)C1CN1C,3.0063,1.02062,0.96603,1.9315,77.96,-0.2399,-0.0398,0.2001,1337.8356,0.168601,-440.270484,-440.260606,-440.259662,-440.305584,36.114,-1866.1050894701,-1877.681375502,-1888.943279525,-1731.626145716 -gdb_57899,CC(O)C(=O)C1NC1C,2.44927,1.12995,1.04636,3.8489,76.4,-0.2542,-0.0304,0.2238,1289.0797,0.168752,-440.279156,-440.269125,-440.268181,-440.314548,36.455,-1871.5468475181,-1883.027124673,-1894.289028696,-1737.251136392 -gdb_57900,CC(O)C(=O)C1OC1C,2.48105,1.14542,1.05724,2.5553,72.62,-0.2631,-0.0403,0.2229,1261.3758,0.155811,-460.160938,-460.150989,-460.150045,-460.19622,35.775,-1809.6349270511,-1820.2781072,-1830.947015218,-1682.007754068 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-gdb_58001,CC(C)C(=O)COC=N,3.96587,0.77578,0.72013,4.7917,78.79,-0.2461,-0.0276,0.2186,1638.6159,0.167815,-440.300909,-440.290322,-440.289378,-440.33778,36.781,-1885.1970507951,-1896.328432946,-1907.5903369691,-1751.82942548 -gdb_58002,CC(C)C(=O)COC=O,3.97891,0.779,0.72105,5.8525,74,-0.262,-0.0345,0.2275,1605.4385,0.155631,-460.204485,-460.194102,-460.193158,-460.241101,35.755,-1836.9610614741,-1847.331902717,-1858.000810735,-1710.170985497 -gdb_58003,CC(C)C(=O)NCC=O,3.98923,0.68663,0.66557,3.5249,78.6,-0.2519,-0.0324,0.2195,1754.6696,0.167851,-440.333866,-440.323067,-440.322123,-440.371961,37.137,-1905.877864908,-1916.876215151,-1928.138119174,-1773.278310609 -gdb_58004,CC(C)C(=O)OCC=O,3.90292,0.82281,0.73764,3.7291,73.28,-0.2588,-0.0285,0.2303,1565.3269,0.15536,-460.21072,-460.200252,-460.199307,-460.247943,35.809,-1840.8735800891,-1851.191083067,-1861.859363576,-1714.4644020751 -gdb_58005,CC(O)C(=N)OCC=O,4.07357,0.72363,0.64132,1.2537,70.75,-0.2631,-0.0501,0.213,1687.4495,0.143716,-476.229536,-476.219211,-476.218267,-476.266521,35.405,-1704.076618089,-1713.594674601,-1723.6705866141,-1583.8954669001 -gdb_58006,CC(O)C(=O)CCC=O,4.11019,0.65558,0.59943,1.7552,74.3,-0.2593,-0.0379,0.2215,1815.3048,0.154998,-460.192691,-460.182149,-460.181205,-460.230363,36.128,-1829.5602203281,-1839.83128764,-1850.500195658,-1703.4327938551 -gdb_58007,CC(O)C(=O)CNC=O,3.81989,0.75951,0.65694,1.1702,70.73,-0.259,-0.0455,0.2135,1650.4194,0.144877,-476.266209,-476.256028,-476.255084,-476.303485,35.158,-1727.0892556461,-1736.697673454,-1746.773585467,-1607.0907095761 -gdb_58008,CC(O)C(=O)COC=N,4.12278,0.78936,0.70533,3.3629,71.86,-0.262,-0.0438,0.2182,1586.4486,0.144358,-476.227203,-476.217058,-476.216114,-476.263768,35.184,-1702.6126395921,-1712.2436477241,-1722.3195597371,-1582.1679346231 -gdb_58009,CC(O)C(=O)COC=O,4.13723,0.78933,0.70666,4.3685,67.15,-0.281,-0.0509,0.2301,1555.1317,0.132122,-496.130352,-496.120395,-496.119451,-496.166603,34.206,-1654.1087039281,-1662.969131008,-1672.452047016,-1540.2045252661 -gdb_58010,CC(O)C(=O)NCC=O,3.88814,0.73165,0.66348,2.5352,70.98,-0.2603,-0.0411,0.2192,1658.9672,0.144432,-476.261177,-476.250856,-476.249912,-476.298309,35.527,-1723.931630358,-1733.452196906,-1743.528108919,-1603.8427229921 -gdb_58011,CC(O)C(=O)OCC=O,3.6638,0.83484,0.77749,2.6629,66.16,-0.2695,-0.0402,0.2293,1477.5632,0.131875,-496.136134,-496.126065,-496.125121,-496.172769,34.37,-1657.7369609661,-1666.527107038,-1676.010023046,-1544.0737457601 -gdb_58012,CN(C)C(=O)CCC=O,4.08373,0.68913,0.60588,4.7977,79.7,-0.2459,-0.0186,0.2273,1811.6561,0.16764,-440.323638,-440.312649,-440.311705,-440.361739,36.641,-1899.4597028561,-1910.338826389,-1921.600730412,-1766.863913611 -gdb_58013,CN(C)C(=O)CNC=O,3.79902,0.80239,0.67079,4.2061,76.01,-0.2445,0.0144,0.2589,1640.0769,0.157771,-456.399436,-456.388833,-456.387889,-456.43733,35.486,-1798.419458694,-1808.651620448,-1819.320528466,-1672.071149053 -gdb_58014,CN(C)C(=O)COC=N,2.54807,1.02065,0.90626,1.6995,75.76,-0.2452,0.0053,0.2505,1386.7305,0.157502,-456.359486,-456.348916,-456.347972,-456.396736,35.504,-1773.3504741441,-1783.603343695,-1794.2722517131,-1646.598048707 -gdb_58015,CN(C)C(=O)COC=O,2.67661,0.97306,0.85737,3.35,71.62,-0.2512,-0.0042,0.247,1406.9505,0.145119,-476.262019,-476.251567,-476.250623,-476.299353,34.579,-1724.4599929361,-1733.898355805,-1743.974267818,-1604.497842388 -gdb_58016,CN(C)C(=O)NCC=O,4.05224,0.74229,0.65331,4.7822,76.3,-0.2392,-0.0242,0.215,1694.9118,0.156548,-456.381601,-456.370747,-456.369803,-456.419083,36.286,-1787.227835679,-1797.302492674,-1807.971400692,-1660.62099233 -gdb_58017,CN(C)C(=O)OCC=O,3.95545,0.78777,0.69907,4.0681,72.1,-0.2495,-0.0305,0.2191,1604.2317,0.144059,-476.263609,-476.252889,-476.251945,-476.302447,34.875,-1725.457732246,-1734.727922703,-1744.803834716,-1606.439355234 -gdb_58018,CC(C)C(C#C)C(C)=O,1.85048,1.44325,0.9419,2.1711,85.18,-0.2428,-0.0209,0.2219,1341.9115,0.177841,-387.086318,-387.075266,-387.074322,-387.122579,39.806,-2035.8192910831,-2047.5486893111,-2059.403589339,-1895.947534983 -gdb_58019,CC(C)C(C#C)C(N)=O,1.9172,1.43441,1.02303,2.9811,81.08,-0.2433,0.0275,0.2708,1263.2121,0.167874,-403.161542,-403.150794,-403.14985,-403.197639,39.185,-1934.4188567551,-1945.4498374661,-1956.711741489,-1800.8215631461 -gdb_58020,CC(C)C(C#N)C(C)=O,1.87841,1.44808,0.93701,3.4491,79.94,-0.2674,-0.0403,0.2271,1320.349,0.167469,-403.193547,-403.182807,-403.181862,-403.229918,37.753,-1954.5022823001,-1965.5382830831,-1976.799559597,-1821.0769261571 -gdb_58021,CC(C)C(C#N)C(N)=O,1.90631,1.52533,0.91224,1.887,76.5,-0.269,0.0008,0.2697,1289.6063,0.157629,-419.265725,-419.255452,-419.254508,-419.301794,37.028,-1851.190455558,-1861.6303227911,-1872.299230809,-1723.952965664 -gdb_58022,CC([NH3+])C(C#C)C([O-])=O,1.82097,1.6619,0.90264,6.3774,74.06,-0.2513,0.0239,0.2752,1260.3929,0.145784,-439.086209,-439.07659,-439.075646,-439.120848,35.609,-1750.8134884091,-1760.7751937841,-1770.8511057971,-1629.4162247781 -gdb_58023,CC(N)C(C#N)C(N)=O,1.84123,1.63039,0.90686,7.4899,73.15,-0.2549,0.0172,0.2721,1258.1938,0.147335,-435.311049,-435.301214,-435.30027,-435.346248,35.849,-1731.0275021301,-1740.8530380521,-1750.928950065,-1609.621453373 -gdb_58024,CC([NH3+])C(C#N)C([O-])=O,1.84797,1.66294,0.90901,7.9699,69.14,-0.2717,0.0056,0.2772,1233.0717,0.135482,-455.19303,-455.18377,-455.182826,-455.227448,33.556,-1669.2404559541,-1678.5382568071,-1688.021172815,-1554.0818868011 -gdb_58025,CC(O)C(C#C)C(C)=O,1.89828,1.53323,0.90503,2.9582,77.99,-0.2496,-0.033,0.2167,1298.4857,0.154897,-423.016994,-423.006548,-423.005604,-423.052932,37.804,-1855.9846243181,-1866.3165600031,-1876.985468021,-1729.025120911 -gdb_58026,CC(O)C(C#C)C(N)=O,1.81699,1.64711,0.9112,4.3618,74.34,-0.2415,0.0303,0.2718,1259.7168,0.14459,-439.082918,-439.072679,-439.071735,-439.118503,37.584,-1748.7483562901,-1758.321006085,-1768.396918098,-1627.944716173 -gdb_58027,CC(O)C(C#N)C(C)=O,1.78329,1.53803,0.9731,5.3364,73.24,-0.2639,-0.0336,0.2303,1256.0654,0.143936,-439.117717,-439.107278,-439.106334,-439.15366,36.574,-1770.5850419811,-1780.0321899761,-1790.108101989,-1650.006050086 -gdb_58028,CC(O)C(C#N)C(N)=O,1.85463,1.63697,0.90542,6.4485,69.34,-0.2614,0.0098,0.2713,1238.6142,0.134413,-455.190814,-455.181028,-455.180084,-455.226036,35.376,-1667.8498960101,-1676.8176271291,-1686.3005431371,-1553.1958440931 -gdb_58029,CN(C)C(C#C)C(C)=O,1.80637,1.5439,1.02479,2.4153,82.45,-0.2268,-0.0244,0.2024,1260.5743,0.166198,-403.112026,-403.10114,-403.100196,-403.148171,38.708,-1903.3471211111,-1914.29150558,-1925.553409603,-1769.779947934 -gdb_58030,CN(C)C(C#C)C(N)=O,1.87293,1.55824,1.02355,3.4534,78.86,-0.2305,0.013,0.2434,1230.4811,0.156506,-419.185959,-419.17556,-419.174615,-419.221133,37.962,-1801.1365726641,-1811.4973737631,-1822.165654272,-1673.3374622151 -gdb_58031,C[NH+](C)C(C#C)C([O-])=O,1.93097,1.54147,1.04306,4.8634,73.86,-0.2518,0.009,0.2608,1197.5832,0.14514,-439.067549,-439.057777,-439.056833,-439.102126,35.498,-1739.1041704691,-1748.9698669671,-1759.04577898,-1617.6680012801 -gdb_58032,CN(C)C(C#N)C(C)=O,1.93374,1.48574,1.04815,5.2422,76.39,-0.2464,-0.0371,0.2093,1228.5379,0.155784,-419.219914,-419.209225,-419.20828,-419.256487,36.837,-1822.443640759,-1832.622464248,-1843.290744757,-1695.522415401 -gdb_58033,CN(C)C(C#N)C(N)=O,1.99051,1.51311,1.04321,6.3308,72.85,-0.251,0.0064,0.2574,1194.8713,0.146328,-435.294843,-435.284789,-435.283845,-435.329824,35.955,-1720.858091276,-1730.546202727,-1740.62211474,-1599.315245557 -gdb_58034,CC(C)C(C#C)C(C)C,1.84742,1.30951,0.93693,0.5735,94.6,-0.258,0.0541,0.3121,1434.1201,0.225577,-352.338966,-352.32745,-352.326506,-352.374876,43.26,-2330.3487978501,-2345.3418703871,-2359.568754435,-2163.770886219 -gdb_58035,CC(C)C(C#C)C(C)O,1.92004,1.32094,0.9482,1.0832,87.69,-0.2577,0.045,0.3026,1381.7027,0.201907,-388.268186,-388.256873,-388.255929,-388.30463,41.928,-2149.6004779811,-2162.9432018481,-2175.984093886,-1996.472594256 -gdb_58036,CC(C)C(C#N)C(C)C,1.88039,1.30713,0.94353,3.9049,89.27,-0.3074,0.0372,0.3447,1407.923,0.215313,-368.449105,-368.437903,-368.436959,-368.485027,41.172,-2250.857840257,-2265.1587703671,-2278.79265841,-2090.6648327011 -gdb_58037,CC(C)C(C#N)C(C)O,1.95225,1.3209,0.95293,3.0206,82.42,-0.2808,0.029,0.3098,1356.9506,0.191663,-404.377139,-404.366142,-404.365198,-404.413624,39.875,-2069.365294714,-2082.0171311721,-2094.465027205,-1922.6405128251 -gdb_58038,CC(C)C(C#N)N(C)C,1.94795,1.37657,0.98796,3.9094,86.65,-0.2324,0.0301,0.2625,1342.9103,0.20355,-384.475194,-384.464132,-384.463188,-384.511147,40.097,-2118.624751214,-2132.1243523311,-2145.165244369,-1964.8285704041 -gdb_58039,CC(N)C(C#N)N(C)C,2.02173,1.21177,1.08353,2.9408,82.67,-0.231,0.0267,0.2577,1317.5421,0.192731,-400.518233,-400.507067,-400.506123,-400.555129,39.801,-1997.027939721,-2009.573099649,-2022.020995682,-1850.2008738651 -gdb_58040,CC(O)C(C#C)C(C)O,1.91288,1.38311,0.96596,1.872,80.47,-0.2545,0.0383,0.2928,1317.7403,0.179154,-424.196821,-424.186061,-424.185117,-424.232376,40.084,-1968.4850653471,-1980.397068694,-1992.251968722,-1827.914264221 -gdb_58041,CC(O)C(C#N)C(C)O,1.96937,1.33672,0.96848,2.7058,75.46,-0.2796,0.0291,0.3087,1304.5392,0.167923,-440.30452,-440.293733,-440.292789,-440.340248,38.825,-1887.4629857941,-1898.468866145,-1909.730770168,-1753.3781176921 -gdb_58042,CC(O)C(C#N)N(C)C,1.84305,1.43855,1.09397,4.284,79.58,-0.23,0.0315,0.2615,1254.9944,0.180026,-420.402176,-420.39123,-420.390286,-420.437919,39.101,-1936.472066203,-1948.2667253671,-1960.121625395,-1795.6590466031 -gdb_58043,CC(C)C(C#C)C1CC1,1.87252,1.42793,0.86609,0.6163,91.62,-0.2557,0.0559,0.3116,1410.9584,0.203189,-351.115253,-351.104751,-351.103807,-351.150577,39.635,-2190.309496847,-2204.1617580221,-2217.20265006,-2036.7348267141 -gdb_58044,CC(C)C(C#C)C1CO1,2.0731,1.41618,0.92955,1.5142,84.27,-0.2555,0.0488,0.3043,1320.4719,0.179465,-387.036555,-387.026334,-387.02539,-387.072001,37.685,-2004.5925607161,-2016.8434189231,-2028.698318951,-1864.2093847811 -gdb_58045,CC(C)C(C#C)N1CC1,2.05923,1.31147,0.99644,1.2059,88.62,-0.2372,0.045,0.2822,1330.5973,0.191306,-367.150122,-367.139762,-367.138817,-367.18528,38.572,-2063.5859368241,-2076.6381240241,-2089.085392548,-1916.2844741641 -gdb_58046,CC(C)C(C#N)C1CC1,1.90815,1.42025,0.86928,3.9879,86.33,-0.2956,0.0381,0.3337,1385.8068,0.193052,-367.225016,-367.214879,-367.213935,-367.260192,37.49,-2110.58259587,-2123.7747175771,-2136.22261361,-1963.2924283721 -gdb_58047,CC(C)C(C#N)C1CN1,2.18014,1.34805,0.92462,3.2002,82.55,-0.255,0.0259,0.2808,1324.7558,0.182132,-383.264183,-383.254232,-383.253288,-383.299433,36.328,-1986.556069529,-1998.9757276571,-2010.830627685,-1845.6897116641 -gdb_58048,CC(C)C(C#N)C1CO1,2.11284,1.41753,0.93859,3.8824,79.11,-0.2797,0.0305,0.3102,1292.2627,0.169199,-403.145285,-403.135389,-403.134445,-403.180639,35.614,-1924.217442942,-1935.783061321,-1947.044965344,-1790.1539101461 -gdb_58049,CC(C)C(C#N)N1CC1,2.10314,1.30657,1.00313,4.1912,83.42,-0.2561,0.0267,0.2829,1305.2281,0.18102,-383.25824,-383.24821,-383.247266,-383.29332,36.531,-1982.826783542,-1995.196868459,-2007.051768487,-1841.8537491471 -gdb_58050,CC(N)C(C#N)N1CC1,1.95316,1.53231,0.90679,4.292,80.22,-0.2442,0.0306,0.2748,1300.0386,0.170106,-399.29993,-399.289982,-399.289038,-399.334985,36.228,-1860.383462408,-1871.91582281,-1883.177726833,-1725.7721142551 -gdb_58051,CC(O)C(C#C)C1CC1,1.70936,1.56655,0.95984,1.7483,84.49,-0.2527,0.054,0.3067,1313.0251,0.179627,-387.039388,-387.029053,-387.028109,-387.074594,38.459,-2006.370293713,-2018.549615894,-2030.404515922,-1865.836515618 -gdb_58052,CC(O)C(C#C)C1CN1,2.1619,1.37084,0.92932,1.3894,80.52,-0.2471,0.0394,0.2864,1296.0244,0.169013,-403.083721,-403.073722,-403.072778,-403.118821,37.068,-1885.5854788661,-1897.086463818,-1908.348367841,-1751.3625587841 -gdb_58053,CC(O)C(C#C)C1CO1,1.94449,1.57239,1.11846,2.8158,76.85,-0.2549,0.0424,0.2973,1175.2333,0.156409,-422.963845,-422.954127,-422.953183,-422.998434,36.086,-1822.6331484771,-1833.4219107141,-1844.090818732,-1694.8271354291 -gdb_58054,CC(O)C(C#C)N1CC1,2.05555,1.41718,1.09511,1.385,81.11,-0.2432,0.0407,0.284,1222.8674,0.168361,-403.075926,-403.065974,-403.06503,-403.110748,37.074,-1880.694046211,-1892.224524086,-1903.486428109,-1746.296678627 -gdb_58055,CC(O)C(C#N)C1CC1,1.92052,1.44266,0.87785,3.4365,79.45,-0.2765,0.0323,0.3088,1337.1078,0.16922,-403.150171,-403.14015,-403.139206,-403.185635,36.429,-1927.2834519161,-1938.77063167,-1950.032535693,-1793.28894511 -gdb_58056,CC(O)C(C#N)C1CN1,2.22937,1.33548,0.92457,3.4837,75.66,-0.2532,0.0222,0.2754,1284.585,0.158353,-419.190456,-419.18074,-419.179796,-419.225329,35.232,-1803.958480637,-1814.747870383,-1825.416778401,-1675.9704899791 -gdb_58057,CC(O)C(C#N)C1CO1,2.19551,1.38591,0.93985,4.0764,72.15,-0.2772,0.0283,0.3055,1253.0986,0.145449,-439.071686,-439.062025,-439.061081,-439.10663,34.536,-1741.700175202,-1751.6355251991,-1761.711437212,-1620.4943018161 -gdb_58058,CC(O)C(C#N)N1CC1,1.80228,1.63039,1.0184,5.1155,76.43,-0.2674,0.0211,0.2886,1222.489,0.15793,-419.183123,-419.173578,-419.172634,-419.217688,34.909,-1799.3569571401,-1810.253650925,-1820.922558943,-1671.17569371 -gdb_58059,CN(C)C(C#N)C1CC1,2.10551,1.29855,0.98751,3.4125,83.43,-0.232,0.0325,0.2645,1313.4457,0.181544,-383.253626,-383.243546,-383.242602,-383.288984,36.488,-1979.931457016,-1992.270166483,-2004.125066511,-1839.1328701231 -gdb_58060,CN(C)C(C#N)C1CN1,1.97204,1.4191,1.07389,3.0976,79.44,-0.2463,0.0205,0.2668,1230.1797,0.17081,-399.290374,-399.2806,-399.279656,-399.325269,35.29,-1854.386986404,-1866.028533372,-1877.290437395,-1719.675236811 -gdb_58061,CN(C)C(C#N)C1CO1,2.37489,1.33014,1.08036,3.6255,75.84,-0.238,0.0254,0.2634,1206.2474,0.157665,-419.174803,-419.165068,-419.164124,-419.209537,34.676,-1794.13608226,-1804.9135493351,-1815.582457353,-1666.060867851 -gdb_58062,CC(C)C(C)(C#C)C#C,1.77328,1.43437,1.25265,0.5809,89.92,-0.2601,0.0332,0.2933,1220.9851,0.177716,-349.892056,-349.881118,-349.880173,-349.927041,41.259,-2050.5939904881,-2062.3955522511,-2074.24982477,-1910.177556576 -gdb_58063,CC(C)C(C)(C#C)C#N,1.7427,1.62863,1.10043,3.8344,84.8,-0.2825,0.0135,0.296,1219.0406,0.16739,-365.999038,-365.988385,-365.98744,-366.034062,39.249,-1969.121986982,-1980.2132085571,-1991.474485071,-1835.1073998881 -gdb_58064,CC(C)C(C)(C#N)C#N,1.74315,1.6472,1.10858,4.6663,79.61,-0.3301,-0.0079,0.3222,1193.0918,0.157086,-382.103616,-382.093311,-382.092367,-382.138464,37.222,-1886.1414518401,-1896.5618662941,-1907.230774312,-1758.3937971291 -gdb_58065,CC(C)C(N)(C#C)C#N,1.75435,1.66267,1.10886,4.527,81.29,-0.2663,0.0017,0.268,1192.6523,0.156181,-382.039165,-382.02862,-382.027676,-382.074023,38.887,-1845.6978692811,-1855.9676815751,-1866.636589593,-1717.95648966 -gdb_58066,CC(C)C(C#N)(C#N)N,1.82779,1.47122,1.27711,3.8799,76.35,-0.2933,-0.017,0.2763,1143.8904,0.145805,-398.146858,-398.136619,-398.135675,-398.181578,36.877,-1764.672024674,-1774.244674469,-1784.320586482,-1643.221422778 -gdb_58067,CC(C)C(C#C)(C#C)O,1.81635,1.45903,1.25863,1.0355,83.03,-0.2668,0.011,0.2778,1177.6793,0.153791,-385.817241,-385.806469,-385.805525,-385.852187,40.111,-1867.3136718041,-1877.441667064,-1888.110575082,-1739.9877031411 -gdb_58068,CC(C)C(O)(C#C)C#N,1.80947,1.66778,1.10203,3.2937,78.18,-0.2936,-0.0095,0.284,1174.7145,0.143462,-401.922772,-401.912331,-401.911387,-401.957625,38.059,-1784.9311527391,-1794.377673225,-1804.453585238,-1663.924199706 -gdb_58069,CC(C)C(C#N)(C#N)O,1.84066,1.47609,1.28786,4.6014,72.69,-0.3241,-0.0339,0.2901,1124.4798,0.132713,-418.02269,-418.012525,-418.011581,-418.057379,36.239,-1699.0264256571,-1707.756958374,-1717.239874382,-1584.2939351151 -gdb_58070,CC(N)C(C)(C#N)C#N,1.83545,1.45349,1.29266,5.3776,76.25,-0.2643,-0.0035,0.2609,1142.2022,0.145979,-398.148248,-398.138,-398.137056,-398.182959,36.897,-1765.5442621841,-1775.111264398,-1785.187176411,-1644.088012707 -gdb_58071,CC(N)C(N)(C#C)C#N,1.78071,1.69545,1.12299,4.8722,77.87,-0.2557,0.0045,0.2602,1158.4727,0.14574,-398.087653,-398.077389,-398.076445,-398.122089,38.117,-1727.520354329,-1737.077316399,-1747.153228412,-1605.891539877 -gdb_58072,CC(N)C(N)(C#N)C#N,1.7765,1.71861,1.13145,5.6064,72.83,-0.2744,-0.0176,0.2567,1133.1125,0.135252,-414.190837,-414.180879,-414.179935,-414.225126,36.221,-1643.665071641,-1652.524871212,-1662.00778722,-1528.321387333 -gdb_58073,CC(N)C(O)(C#C)C#N,1.8143,1.71749,1.12077,4.419,74.49,-0.272,-0.0024,0.2695,1138.7152,0.13333,-417.970979,-417.961069,-417.960125,-418.005216,36.69,-1666.577307758,-1675.46785527,-1684.950771278,-1551.561183148 -gdb_58074,CC(N)C(O)(C#N)C#N,1.81241,1.73674,1.12905,5.841,69.47,-0.2937,-0.025,0.2686,1113.7883,0.122759,-434.073407,-434.063801,-434.062857,-434.107541,34.773,-1582.247628266,-1590.439758261,-1599.329678264,-1473.544244196 -gdb_58075,CC(O)C(C)(C#C)C#C,1.81951,1.45746,1.26811,0.948,82.93,-0.2555,0.0267,0.2821,1167.748,0.154333,-385.821935,-385.811338,-385.810394,-385.85662,39.842,-1870.25919905,-1880.497008385,-1891.165916403,-1742.769450538 -gdb_58076,CC(O)C(C)(C#C)C#N,1.77944,1.6599,1.11908,4.6862,77.79,-0.2839,0.0148,0.2987,1166.9938,0.143499,-401.924366,-401.913778,-401.912834,-401.959398,38.224,-1785.9314020851,-1795.285678748,-1805.361590761,-1665.0367731631 -gdb_58077,CC(O)C(C)(C#N)C#N,1.84158,1.47169,1.29215,3.0295,72.68,-0.304,-0.0127,0.2912,1117.8088,0.133399,-418.033015,-418.022991,-418.022047,-418.067561,35.933,-1705.505456082,-1714.3244675681,-1723.807383576,-1590.683231753 -gdb_58078,CC(O)C(N)(C#C)C#N,1.80641,1.68414,1.11826,5.0682,74.81,-0.2742,-0.0045,0.2697,1142.7975,0.133215,-417.969654,-417.959597,-417.958653,-418.004021,37.093,-1665.745858333,-1674.544162022,-1684.02707803,-1550.811309893 -gdb_58079,CC(O)C(N)(C#N)C#N,1.818,1.68083,1.12334,4.4842,69.69,-0.2938,-0.0196,0.2742,1121.1523,0.122405,-434.071491,-434.06149,-434.060546,-434.106175,35.533,-1581.045321022,-1588.9895849621,-1597.879504965,-1472.6870669021 -gdb_58080,CC(O)C(O)(C#C)C#C,1.86966,1.46002,1.28779,1.8147,76.22,-0.2656,0.0048,0.2703,1129.0673,0.130249,-421.742902,-421.732414,-421.73147,-421.777634,38.808,-1684.3320474041,-1692.8605222231,-1702.343438231,-1569.986729915 -gdb_58081,CC(O)C(O)(C#C)C#N,1.83605,1.71159,1.12512,5.1175,70.85,-0.2897,-0.0069,0.2828,1120.8011,0.12007,-437.847378,-437.837354,-437.83641,-437.881794,36.458,-1601.2875063441,-1609.217965086,-1618.107885089,-1493.1212699781 -gdb_58082,CC(O)C(O)(C#N)C#N,1.90091,1.48263,1.30473,3.4271,66.11,-0.3082,-0.0363,0.2719,1079.0965,0.109381,-453.949692,-453.939888,-453.938943,-453.984085,34.817,-1516.8862908261,-1524.065621295,-1532.361917784,-1415.08299572 -gdb_58083,CN(C)C(C)(C#C)C#N,1.79426,1.69184,1.14288,3.9835,81.93,-0.2312,0.0032,0.2344,1172.7075,0.155495,-382.022779,-382.012297,-382.011353,-382.057545,38.319,-1835.415506807,-1845.7248521681,-1856.393760186,-1707.616396358 -gdb_58084,CC(C#N)(C#N)N(C)C,1.84958,1.51066,1.31885,4.1595,76.67,-0.2575,-0.0134,0.2441,1123.3992,0.145329,-398.130091,-398.119947,-398.119003,-398.164722,36.267,-1754.150581271,-1763.7828444211,-1773.858756434,-1632.644131074 -gdb_58085,CC(C)C(C)(C)C(=O)C,2.14097,1.25771,1.1202,2.4015,88.31,-0.2361,-0.0084,0.2277,1318.9434,0.224956,-389.524486,-389.512909,-389.511965,-389.56065,43.277,-2310.0884147671,-2325.0425817461,-2339.269465794,-2143.4138667501 -gdb_58086,CC(C)C(C)(C)C(=O)N,2.09226,1.27498,1.1852,3.2038,84.89,-0.2378,0.037,0.2749,1270.7394,0.214739,-405.597686,-405.58617,-405.585226,-405.634037,42.861,-2207.4179022231,-2221.5211669981,-2235.155055041,-2047.2380723561 -gdb_58087,CC(C)C(C)([NH3+])C([O-])=O,2.09159,1.35107,1.17432,4.7777,77.4,-0.2489,0.0199,0.2688,1219.2192,0.192467,-441.529598,-441.518967,-441.518023,-441.565049,39.694,-2028.3588365821,-2041.2397138251,-2053.687609858,-1880.729186715 -gdb_58088,CC(C)C(C)(O)C(C)=O,2.1678,1.27608,1.16356,1.716,81.44,-0.2323,-0.0137,0.2187,1264.3201,0.20098,-425.457269,-425.445811,-425.444867,-425.493393,42.23,-2131.5759094651,-2144.8270170181,-2157.867909056,-1977.9911991881 -gdb_58089,CC(C)C(C)(O)C(N)=O,2.17847,1.30585,1.18849,2.397,77.86,-0.2327,0.0322,0.2649,1222.7331,0.191374,-441.533295,-441.522272,-441.521328,-441.568787,41.296,-2030.6787373551,-2043.31363107,-2055.761527103,-1883.074815357 -gdb_58090,CC([NH3+])C(C)(C)C([O-])=O,2.17642,1.39966,1.09592,6.1394,77.67,-0.2433,0.0341,0.2774,1224.4944,0.193004,-441.531654,-441.521384,-441.52044,-441.566228,39.08,-2029.6489950861,-2042.7564030781,-2055.2042991111,-1881.4690198261 -gdb_58091,CC([NH3+])C(C)(N)C([O-])=O,2.21679,1.4111,1.10256,5.2647,74.29,-0.2395,0.0293,0.2688,1198.1999,0.181971,-457.58064,-457.570344,-457.5694,-457.615284,38.706,-1911.7839796161,-1923.9858921211,-1935.840792149,-1770.025303953 -gdb_58092,CC([NH3+])C(C)(O)C([O-])=O,2.17942,1.3724,1.23392,4.9404,70.29,-0.2551,0.0202,0.2752,1151.0227,0.169339,-477.464236,-477.454149,-477.453205,-477.498849,37.881,-1851.0103604751,-1862.454869617,-1873.7167736401,-1715.9697961661 -gdb_58093,CC(O)C(C)(C)C(C)=O,2.03967,1.3315,1.17577,3.4786,81.41,-0.2336,-0.0058,0.2278,1250.7339,0.201356,-425.453015,-425.441652,-425.440707,-425.489046,42.144,-2128.9064861791,-2142.217207087,-2155.257471616,-1975.263417565 -gdb_58094,CC(O)C(C)(C)C(N)=O,2.16422,1.30735,1.17645,2.4559,77.9,-0.2384,0.0348,0.2732,1217.2829,0.190781,-441.527101,-441.515641,-441.514697,-441.563615,41.936,-2026.7919466091,-2039.1526188911,-2051.600514924,-1879.8293388091 -gdb_58095,CC(O)C(C)([NH3+])C([O-])=O,2.28162,1.40399,1.10912,4.7253,70.59,-0.2515,0.0072,0.2587,1176.4949,0.169601,-477.464906,-477.454996,-477.454052,-477.499155,37.462,-1851.4307915051,-1862.9863697401,-1874.248273763,-1716.16181392 -gdb_58096,CC(O)C(C)(O)C(C)=O,2.19845,1.31786,1.19754,2.2656,74.47,-0.2395,-0.0125,0.227,1197.8663,0.177653,-461.388758,-461.377663,-461.376719,-461.424594,40.728,-1952.2514075171,-1963.95256784,-1975.807467868,-1811.600912748 -gdb_58097,CC(O)C(C)(O)C(N)=O,2.2045,1.35191,1.22933,2.8141,70.81,-0.2391,0.036,0.2751,1154.8736,0.16791,-477.46489,-477.454175,-477.453231,-477.500007,39.998,-1851.4207513611,-1862.4711848511,-1873.7330888741,-1716.696451588 -gdb_58098,C[NH+](C)C(C)(C)C([O-])=O,2.17787,1.37123,1.22859,4.6798,77.87,-0.238,0.0211,0.2591,1188.1023,0.192112,-441.513557,-441.503191,-441.502247,-441.548032,39.071,-2018.2929647131,-2031.3401318411,-2043.788027874,-1870.050866062 -gdb_58099,CC(C)C(C)(C)C(C)C,2.05708,1.17758,1.05509,0.0834,98.31,-0.2882,0.0731,0.3613,1437.9328,0.272392,-354.77053,-354.75826,-354.757316,-354.807308,46.861,-2600.4738520981,-2618.5479938251,-2635.146861893,-2407.698694735 -gdb_58100,CC(C)C(C)(C)C(C)O,2.09986,1.20404,1.06767,1.4192,91.36,-0.2604,0.0679,0.3283,1377.5636,0.248776,-390.700766,-390.688802,-390.687858,-390.736689,45.722,-2420.3630813731,-2436.8515078571,-2452.264383915,-2240.1663419151 -gdb_58101,CC(C)C(C)(C(C)C)O,2.11799,1.21007,1.06967,1.3748,91.34,-0.2571,0.0654,0.3224,1384.2134,0.248748,-390.705719,-390.693785,-390.692841,-390.741559,45.688,-2423.47113345,-2439.9783852041,-2455.391261262,-2243.2223107451 -gdb_58102,CC(C)C(C)(O)C(C)O,2.19853,1.18911,1.11825,2.2426,84.59,-0.252,0.0636,0.3157,1330.1919,0.225414,-426.638214,-426.626627,-426.625683,-426.674072,44.128,-2244.7779055561,-2259.7251699361,-2273.952053984,-2077.6553161131 -gdb_58103,CC(O)C(C)(C)C(C)O,2.14022,1.1716,1.11998,2.6423,84.16,-0.2506,0.0651,0.3157,1332.8319,0.225221,-426.631337,-426.619688,-426.618744,-426.666842,44.506,-2240.462526163,-2255.370884985,-2269.597769033,-2073.1184260431 -gdb_58104,CC(O)C(C)(O)C(C)O,1.95291,1.35984,1.20325,1.9816,77.14,-0.242,0.0584,0.3004,1233.3469,0.202068,-462.566022,-462.554781,-462.553837,-462.601278,42.745,-2063.1435429791,-2076.5301924761,-2089.571084514,-1908.7581312181 -gdb_58105,CC(C)C(C)(C)C1CC1,2.32616,1.22902,1.01589,0.0966,95.02,-0.2683,0.0788,0.3471,1379.4262,0.250384,-353.551924,-353.540887,-353.539943,-353.587253,42.987,-2463.639239558,-2480.7099943941,-2496.122870452,-2283.325783426 -gdb_58106,CC(C)C(C)(C)C1CO1,2.34884,1.27304,1.04216,1.637,88.09,-0.2619,0.078,0.3399,1318.2496,0.226297,-389.477929,-389.467052,-389.466108,-389.513154,41.33,-2280.8734782541,-2296.2669015331,-2310.493785581,-2113.6096992861 -gdb_58107,CC(C)C(C)(O)C1CC1,2.46684,1.14829,1.05273,1.3943,88.3,-0.256,0.0741,0.3301,1351.8618,0.22662,-389.482526,-389.47158,-389.470636,-389.518119,41.942,-2283.7581371271,-2299.1082622851,-2313.335146333,-2116.7252814711 -gdb_58108,CC(C)C(C)(O)C1CO1,2.47482,1.32108,1.06421,1.64,81.07,-0.2602,0.0785,0.3387,1257.6639,0.203133,-425.413694,-425.403309,-425.402365,-425.448289,39.653,-2104.2322047901,-2118.1566295,-2131.197521538,-1949.688033252 -gdb_58109,CC(O)C(C)(C)C1CC1,2.33318,1.20788,1.06415,1.3713,88.16,-0.2604,0.0715,0.3319,1324.0689,0.226566,-389.481448,-389.470503,-389.469558,-389.516772,41.971,-2283.0816824251,-2298.432435092,-2312.658691631,-2115.880026848 -gdb_58110,CC(O)C(C)(C)C1CO1,2.38006,1.29006,1.05495,1.0294,80.91,-0.2598,0.0689,0.3287,1262.05,0.202806,-425.407305,-425.396688,-425.395744,-425.442173,40.147,-2100.2230497891,-2114.0018924111,-2127.042784449,-1945.8501882081 -gdb_58111,CC(O)C(C)(C)N1CC1,2.38997,1.23029,1.11155,0.9632,85.19,-0.2249,0.0724,0.2973,1278.3432,0.214294,-405.518334,-405.507443,-405.506499,-405.553952,41.247,-2157.623808055,-2172.1192659551,-2185.753153998,-1996.984014091 -gdb_58112,CC(O)C(C)(O)C1CC1,2.4753,1.17996,1.08504,0.5764,81.28,-0.248,0.0668,0.3148,1289.6462,0.202818,-425.414836,-425.404148,-425.403203,-425.449836,40.798,-2104.948820068,-2118.6831095511,-2131.72337408,-1950.6587896751 -gdb_58113,CC(O)C(C)(O)C1CN1,2.52296,1.18082,1.09315,2.5032,77.6,-0.2388,0.0524,0.2912,1262.5137,0.191774,-441.453885,-441.443324,-441.44238,-441.488882,39.75,-1980.8482476651,-1993.7730505381,-2006.220946571,-1832.9337087121 -gdb_58114,CC(O)C(C)(O)C1CO1,2.54074,1.20145,1.11755,1.7943,73.97,-0.2477,0.0681,0.3158,1230.5129,0.179419,-461.341964,-461.331743,-461.330799,-461.376517,38.569,-1922.8877513711,-1935.1373545601,-1946.9922545881,-1781.432162555 -gdb_58115,CC(C)C(C)(C)CC#C,2.82378,0.99018,0.89483,0.6956,94.58,-0.2576,0.0516,0.3093,1467.8044,0.225175,-352.335431,-352.323917,-352.322973,-352.371474,43.678,-2328.1305535351,-2343.1248810901,-2357.351765138,-2161.636100601 -gdb_58116,CC(C)C(C)(C)CC#N,2.82423,0.99667,0.89998,4.1197,89.22,-0.3089,0.0332,0.3421,1435.0866,0.214995,-368.444988,-368.433836,-368.432892,-368.480937,41.541,-2248.2743857041,-2262.6066912641,-2276.240579307,-2088.0983208911 -gdb_58117,CC(C)C(C)(O)CC#C,2.93141,1.01668,0.90695,1.5296,87.62,-0.2561,0.0452,0.3013,1416.1828,0.201209,-388.265534,-388.254155,-388.253211,-388.301432,42.682,-2147.9363241131,-2161.2376323861,-2174.278524424,-1994.465820474 -gdb_58118,CC(C)C(C)(O)CC#N,2.92076,1.01101,0.91331,4.8902,82.43,-0.2814,0.0284,0.3098,1388.3715,0.191054,-404.375075,-404.364149,-404.363205,-404.410543,40.492,-2068.070116138,-2080.7665057351,-2093.214401768,-1920.7071575961 -gdb_58119,CC(O)C(C)(C)CC#C,2.87317,1.00689,0.91043,1.6063,87.33,-0.2542,0.0536,0.3078,1409.2658,0.201462,-388.266201,-388.254942,-388.253998,-388.301696,42.575,-2148.3548726161,-2161.7314819691,-2174.772374007,-1994.63148285 -gdb_58120,CC(O)C(C)(C)CC#N,2.86991,1.01511,0.91655,4.3513,82.08,-0.2795,0.0354,0.3149,1376.0376,0.191313,-404.375911,-404.365032,-404.364088,-404.411258,40.405,-2068.594713662,-2081.320596182,-2093.768492215,-1921.155826531 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-gdb_58125,CC(C)C(C)(C)OC=O,2.58514,1.03867,0.91521,4.2695,82.92,-0.266,0.0125,0.2785,1416.1716,0.201721,-425.463872,-425.452717,-425.451772,-425.4997,40.886,-2135.7193513921,-2149.1605941721,-2162.200858701,-1981.9488984511 -gdb_58126,CC(C)C(C)(O)CC=O,2.75453,0.96591,0.86356,3.2938,82.23,-0.2406,-0.0191,0.2215,1461.0553,0.201234,-425.443954,-425.432662,-425.431717,-425.480319,41.391,-2123.2206271301,-2136.5759011771,-2149.616165706,-1969.7871465221 -gdb_58127,CC(O)C(C)(C)CC=O,2.71784,0.94848,0.87493,3.3216,82.17,-0.2457,-0.0215,0.2242,1449.395,0.201445,-425.4399,-425.428583,-425.427639,-425.476387,41.344,-2120.6767056441,-2134.016291966,-2147.057184004,-1967.319781134 -gdb_58128,CC(O)C(C)(C)NC=O,2.76679,1.0773,0.96527,3.3352,79,-0.2477,0.0275,0.2753,1329.1951,0.191145,-441.51572,-441.50474,-441.503795,-441.551142,40.641,-2019.6502666801,-2032.3121432821,-2044.759411806,-1872.0024190521 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-gdb_58209,CC(O)C(N)C(N)C#N,2.72971,1.08173,0.81777,2.4181,76.56,-0.242,0.0244,0.2664,1395.6605,0.170813,-436.464851,-436.454508,-436.453564,-436.500072,38.112,-1827.1970214341,-1838.480888272,-1849.742792295,-1692.433816103 -gdb_58210,CC(O)C(N)C(O)C#N,2.01462,1.33761,1.07935,4.2184,71.36,-0.2511,0.0165,0.2676,1220.7982,0.158185,-456.343482,-456.333323,-456.332379,-456.378499,37.334,-1763.307820108,-1773.8185958581,-1784.4875038761,-1635.154167074 -gdb_58211,CC(O)C(O)C(C)C#C,2.18589,1.07355,1.05009,0.3587,80.37,-0.2486,0.0456,0.2943,1347.697,0.178484,-424.196113,-424.185089,-424.184145,-424.231859,40.68,-1968.0407889751,-1979.7871299461,-1991.642029974,-1827.589842068 -gdb_58212,CC(O)C(O)C(C)C#N,2.20501,1.0865,1.05496,3.8002,75.17,-0.2667,0.0298,0.2965,1318.8192,0.168149,-440.304211,-440.293494,-440.29255,-440.339883,38.679,-1887.2690855131,-1898.318891494,-1909.580795517,-1753.149076907 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-gdb_58217,CC(C)C(C)C(O)C=O,2.73167,0.94054,0.84932,2.1909,82.92,-0.269,-0.0374,0.2316,1493.0148,0.202413,-425.443579,-425.43253,-425.431586,-425.480208,40.237,-2122.9853112551,-2136.4930699891,-2149.533962027,-1969.7174930231 -gdb_58218,CC(C)C(C)N(C)C=O,2.45593,1.03008,0.89124,3.9574,86.88,-0.2373,0.0339,0.2712,1461.6548,0.215229,-405.585415,-405.574119,-405.573175,-405.622058,40.746,-2199.7177392841,-2213.9590560391,-2227.592944082,-2039.721142045 -gdb_58219,CC(C)C(O)C(C)C=O,2.16302,1.09081,1.08295,2.6836,82.02,-0.2565,-0.0358,0.2207,1361.0876,0.202611,-425.447769,-425.436758,-425.435814,-425.483914,40.155,-2125.6145739651,-2139.146178041,-2152.187070079,-1972.0430413771 -gdb_58220,CC(C)C(O)C(O)C=O,2.86079,0.95387,0.85673,2.2057,75.91,-0.261,-0.0359,0.2251,1442.4387,0.178831,-461.373464,-461.36269,-461.361746,-461.40948,38.994,-1942.6542848711,-1954.556875583,-1966.411775611,-1802.116741722 -gdb_58221,CC(O)C(C)C(C)C=O,2.45109,0.95931,0.90685,3.4865,82.12,-0.2431,-0.0157,0.2273,1464.7669,0.201741,-425.442504,-425.431139,-425.430195,-425.479226,40.919,-2122.3107390801,-2135.6202049701,-2148.661097008,-1969.101279185 -gdb_58222,CC(O)C(C)C(O)C=O,2.67746,1.05351,0.82537,3.0689,76.22,-0.2513,-0.0477,0.2036,1423.4766,0.179635,-461.374413,-461.364136,-461.363192,-461.409748,38.117,-1943.2497909121,-1955.4642535971,-1967.319153625,-1802.284914134 -gdb_58223,CC(O)C(C)N(C)C=O,2.15285,1.16683,1.00022,2.8519,79.42,-0.2361,0.028,0.2641,1333.3527,0.191788,-441.511143,-441.500121,-441.499177,-441.547457,39.52,-2016.778157987,-2029.4136792111,-2041.861575244,-1869.6900483871 -gdb_58224,CC(O)C(O)C(C)C=O,2.19303,1.11345,1.08591,2.3519,74.95,-0.2497,-0.0349,0.2148,1310.1247,0.179145,-461.376089,-461.365366,-461.364422,-461.411765,38.92,-1944.3014959961,-1956.236089667,-1968.090989695,-1803.550599787 -gdb_58225,CC(O)C(O)C(O)C=O,2.29149,1.32854,0.96743,1.3763,68.98,-0.2633,-0.0241,0.2392,1242.6705,0.155748,-497.304717,-497.29449,-497.293546,-497.339848,37.303,-1763.1816907991,-1773.649795937,-1784.318703955,-1635.203740285 -gdb_58226,CC(C)C(C)C1(C)CC1,2.25616,1.17693,1.00045,0.1286,95.29,-0.2604,0.0805,0.3409,1415.4003,0.25024,-353.558073,-353.546956,-353.546011,-353.593406,42.926,-2467.497792399,-2484.5183465151,-2499.930595064,-2287.1868463031 -gdb_58227,CC(C)C(C)C1(C)CO1,2.41727,1.14223,1.05849,1.6742,88.16,-0.2588,0.0784,0.3372,1357.1323,0.226434,-389.483322,-389.472391,-389.471446,-389.519147,41.225,-2284.2576342911,-2299.6171720841,-2313.843428623,-2117.370360723 -gdb_58228,CC(C)C(C)C1(O)CC1,2.33181,1.20715,1.01267,1.2619,88.44,-0.2357,0.0659,0.3016,1361.973,0.225637,-389.48283,-389.471515,-389.470571,-389.51899,42.32,-2283.948899863,-2299.0674742001,-2313.294358248,-2117.27184181 -gdb_58229,CC(C)C(O)C1(C)CC1,2.31358,1.18328,1.01646,1.5073,88.33,-0.2564,0.0685,0.3249,1368.3351,0.226539,-389.486759,-389.475785,-389.474841,-389.522001,41.859,-2286.4143827241,-2301.74693763,-2315.973821678,-2119.161271409 -gdb_58230,CC(C)C(O)C1(C)CN1,2.5077,1.16414,1.05479,1.726,84.68,-0.2367,0.0513,0.288,1325.2245,0.215555,-405.529265,-405.518433,-405.517489,-405.564443,40.835,-2164.4831089341,-2179.0155898651,-2192.649477908,-2003.56721101 -gdb_58231,CC(C)C(O)C1(C)CO1,2.56352,1.18342,1.06628,1.8028,81.16,-0.2593,0.077,0.3363,1296.7479,0.203183,-425.417121,-425.406683,-425.405739,-425.451925,39.577,-2106.3826781331,-2120.273844866,-2133.314736904,-1951.969655976 -gdb_58232,CC(C)C(O)C1(O)CC1,2.39374,1.20639,1.01251,0.3352,81.38,-0.252,0.0612,0.3131,1324.1963,0.202771,-425.413214,-425.402367,-425.401422,-425.448788,40.644,-2103.9310004701,-2117.5655160221,-2130.6057805511,-1950.001160243 -gdb_58233,CC(O)C(C)C1(C)CC1,2.11265,1.28919,1.13169,1.4682,88.34,-0.2539,0.0635,0.3174,1296.5661,0.226878,-389.484981,-389.474151,-389.473207,-389.519921,41.66,-2285.2986717221,-2300.721587924,-2314.948471972,-2117.856052689 -gdb_58234,CC(O)C(C)C1(C)CO1,2.33781,1.27219,1.00082,2.8737,81.52,-0.2554,0.0705,0.3259,1314.8588,0.202898,-425.409592,-425.399052,-425.398108,-425.444852,39.933,-2101.658162872,-2115.485323687,-2128.526215725,-1947.5312848191 -gdb_58235,CC(O)C(C)C1(O)CC1,2.15908,1.32951,1.16075,2.2453,81.04,-0.2472,0.0583,0.3055,1238.4248,0.203593,-425.416863,-425.406559,-425.405615,-425.451367,39.92,-2106.220780811,-2120.1960337501,-2133.236925788,-1951.6195059541 -gdb_58236,CC(O)C(O)C1(C)CC1,2.35852,1.20193,1.03772,0.359,81.26,-0.2464,0.0634,0.3098,1313.6779,0.202743,-425.413059,-425.402173,-425.401229,-425.44848,40.831,-2103.833736575,-2117.4437792761,-2130.484671314,-1949.8078874711 -gdb_58237,CC(O)C(O)C1(C)CN1,2.47116,1.25893,0.95275,2.172,78.18,-0.2375,0.0437,0.2811,1311.8478,0.191601,-441.452356,-441.441688,-441.440744,-441.488208,39.743,-1979.8887864041,-1992.746445814,-2005.194341847,-1832.510767646 -gdb_58238,CC(O)C(O)C1(C)CO1,2.53958,1.28053,0.95405,1.5755,74.47,-0.2496,0.0685,0.318,1285.3588,0.179527,-461.342493,-461.332301,-461.331357,-461.377424,38.35,-1923.2197036321,-1935.487504582,-1947.34240461,-1782.0013132181 -gdb_58239,CC(O)C(O)C1(O)CC1,2.15538,1.3143,1.19907,2.8605,73.99,-0.2484,0.0552,0.3035,1198.9618,0.180527,-461.34232,-461.332426,-461.331482,-461.376997,38.099,-1923.111144575,-1935.565943207,-1947.4208432351,-1781.733366875 -gdb_58240,CC(C)C(C)C1CC1C,2.48762,1.03211,0.82771,0.1663,96.16,-0.2605,0.085,0.3455,1564.6484,0.250479,-353.557401,-353.546176,-353.545232,-353.593348,42.61,-2467.0761063511,-2484.0288894951,-2499.441765553,-2287.150450781 -gdb_58241,CC(C)C(C)C1CC1O,2.53238,1.05883,0.84333,1.4142,89.08,-0.2519,0.0769,0.3288,1492.9424,0.226869,-389.481001,-389.470064,-389.46912,-389.516748,41.355,-2282.8011859021,-2298.1569586411,-2312.383842689,-2115.8649666321 -gdb_58242,CC(C)C(C)C1CN1C,2.55283,1.05783,0.84369,1.2002,92.9,-0.2195,0.0825,0.302,1516.5697,0.238717,-369.588915,-369.577855,-369.576911,-369.624726,41.624,-2338.247253633,-2354.4143955091,-2369.234275562,-2164.6136308061 -gdb_58243,CC(C)C(C)C1OC1C,2.53519,1.04901,0.8504,1.7262,89.28,-0.2566,0.0832,0.3397,1508.5703,0.226069,-389.487165,-389.475994,-389.475049,-389.523505,41.203,-2286.6691513781,-2301.8780870111,-2316.10434355,-2120.1050449451 -gdb_58244,CC(C)C(O)C1CC1C,2.73132,0.94974,0.87041,1.4561,89.2,-0.2543,0.0715,0.3258,1531.6724,0.226617,-389.486391,-389.475089,-389.474144,-389.523009,41.66,-2286.1834594121,-2301.3101913661,-2315.536447905,-2119.793800481 -gdb_58245,CC(C)C(O)C1CC1O,2.69147,1.0803,0.84858,2.7254,81.77,-0.2514,0.06,0.3114,1437.9981,0.2038,-425.41315,-425.402728,-425.401784,-425.44833,39.555,-2103.890839894,-2117.7920467711,-2130.8329388091,-1949.713761121 -gdb_58246,CC(C)C(O)C1CN1C,2.81129,0.97047,0.89045,1.2958,86.01,-0.2248,0.0674,0.2922,1482.3208,0.214964,-405.517331,-405.506284,-405.50534,-405.553474,40.593,-2156.9944165281,-2171.391983024,-2185.025871067,-1996.684064789 -gdb_58247,CC(C)C(O)C1NC1C,2.62312,1.05333,0.84211,2.3486,85.94,-0.2422,0.0689,0.3111,1489.2799,0.215157,-405.529626,-405.51848,-405.517536,-405.565924,40.872,-2164.7096396831,-2179.045082788,-2192.678970831,-2004.496551839 -gdb_58248,CC(C)C(O)C1OC1C,2.66971,0.96599,0.90448,0.8903,82.21,-0.257,0.0646,0.3216,1474.4865,0.202596,-425.412466,-425.40147,-425.400526,-425.448936,39.993,-2103.4616237381,-2117.0026404491,-2130.0435324871,-1950.094031575 -gdb_58249,CC(O)C(C)C1CC1C,2.42347,1.06423,0.90084,1.5259,88.73,-0.2539,0.0728,0.3267,1462.2177,0.226855,-389.485705,-389.474642,-389.473697,-389.521631,41.507,-2285.752988238,-2301.029694843,-2315.255951382,-2118.929093079 -gdb_58250,CC(O)C(C)C1CC1O,2.58079,1.06828,0.85516,1.4421,81.93,-0.2456,0.0728,0.3184,1439.4613,0.203012,-425.408344,-425.397492,-425.396547,-425.444315,40.357,-2100.8750316401,-2114.5064096471,-2127.546674176,-1947.194312486 -gdb_58251,CC(O)C(C)C1CN1C,2.46873,1.09573,0.92049,1.7278,85.51,-0.2233,0.0687,0.2919,1414.7968,0.215075,-405.516604,-405.505698,-405.504754,-405.552359,40.527,-2156.538217485,-2171.02426275,-2184.658150793,-1995.9843922541 -gdb_58252,CC(O)C(C)C1OC1C,2.41083,1.10466,0.9385,1.4807,81.8,-0.2601,0.0731,0.3332,1398.0725,0.202636,-425.415092,-425.404128,-425.403184,-425.451533,39.994,-2105.1094623721,-2118.6705593711,-2131.711451409,-1951.723672448 -gdb_58253,CC(O)C(C)N1CC1C,2.5203,1.13715,0.95756,2.8631,86.11,-0.2359,0.0794,0.3154,1381.773,0.21537,-405.525707,-405.515094,-405.51415,-405.560841,40.136,-2162.2504319121,-2176.920337314,-2190.554225357,-2001.306923592 -gdb_58254,CC(O)C(O)C1CC1C,2.57633,1.08162,0.89522,2.2935,81.72,-0.2503,0.0609,0.3113,1415.4771,0.203853,-425.414597,-425.40401,-425.403065,-425.450068,39.779,-2104.7988454171,-2118.5965133091,-2131.6367778381,-1950.804371763 -gdb_58255,CC(O)C(O)C1CC1O,2.791,1.07798,0.85176,3.0652,74.8,-0.2521,0.0649,0.317,1393.4228,0.179891,-461.338295,-461.327896,-461.326952,-461.373694,38.719,-1920.5854208501,-1932.723327437,-1944.578227465,-1779.660704648 -gdb_58256,CC(O)C(O)C1CN1C,2.70326,1.08058,0.86343,1.0901,78.94,-0.2256,0.0615,0.2871,1414.3508,0.191233,-441.443363,-441.432561,-441.431616,-441.479201,39.48,-1974.245597967,-1987.0191711711,-1999.466439695,-1826.858794083 -gdb_58257,CC(O)C(O)C1NC1C,2.60588,1.08673,0.90027,2.5633,78.38,-0.2429,0.0552,0.2981,1392.9335,0.192284,-441.457858,-441.447252,-441.446308,-441.493725,39.073,-1983.3413409221,-1996.23790589,-2008.685801923,-1835.972734799 -gdb_58258,CC(O)C(O)C1OC1C,2.58233,1.10446,0.92105,0.9378,74.79,-0.2542,0.0607,0.3149,1361.151,0.179701,-461.341909,-461.331493,-461.330548,-461.377557,38.199,-1922.8532383761,-1934.98047731,-1946.834749829,-1782.0847719151 -gdb_58259,CC(C)C(C)C1CCC1,2.67269,1.03072,0.79076,0.0759,96.24,-0.2785,0.0829,0.3614,1577.8581,0.251446,-353.557105,-353.546339,-353.545395,-353.593204,40.968,-2466.890363687,-2484.1311734621,-2499.54404952,-2287.0600894851 -gdb_58260,CC(C)C(C)C1CCO1,2.8984,0.99966,0.88533,1.4548,88.9,-0.2393,0.078,0.3173,1482.8384,0.227843,-389.480797,-389.470204,-389.46926,-389.517215,39.158,-2282.6731740661,-2298.2448099011,-2312.471693949,-2116.1580133351 -gdb_58261,CC(C)C(C)C1COC1,2.69846,1.04099,0.80118,2.0195,88.34,-0.2407,0.0701,0.3108,1515.3824,0.227791,-389.476206,-389.465685,-389.46474,-389.511838,39.158,-2279.7922802471,-2295.4090967301,-2309.635353269,-2112.7838974421 -gdb_58262,CC(C)C(O)C1CCC1,2.76274,1.03559,0.802,1.4263,89.11,-0.2555,0.0688,0.3243,1528.1874,0.227826,-389.48644,-389.475878,-389.474933,-389.522024,39.858,-2286.2142073531,-2301.8052959671,-2316.031552506,-2119.175704116 -gdb_58263,CC(C)C(O)C1CCO1,3.2607,1.02626,0.93487,1.864,81.75,-0.255,0.0653,0.3203,1391.2023,0.204855,-425.414688,-425.404623,-425.403678,-425.449736,37.449,-2104.8559487361,-2118.9811763261,-2132.0214408551,-1950.596038775 -gdb_58264,CC(C)C(O)C1COC1,2.89505,0.94657,0.87938,2.529,81.23,-0.244,0.0598,0.3038,1465.1105,0.204288,-425.405058,-425.394647,-425.393702,-425.441038,37.908,-2098.8130370661,-2112.7211465421,-2125.7614110711,-1945.137965493 -gdb_58265,CC(O)C(C)C1CCC1,2.71631,1.05763,0.80847,1.3367,89.18,-0.2545,0.072,0.3266,1513.4992,0.227664,-389.486873,-389.476301,-389.475356,-389.52243,39.927,-2286.4859187501,-2302.070732274,-2316.296988813,-2119.43047277 -gdb_58266,CC(O)C(C)C1CCO1,2.47225,1.20256,1.09463,3.1303,81.31,-0.2478,0.0655,0.3132,1280.5933,0.205004,-425.412645,-425.402597,-425.401652,-425.447886,37.459,-2103.5739478491,-2117.7098430921,-2130.750107621,-1949.435147125 -gdb_58267,CC(O)C(C)C1COC1,2.74616,1.06824,0.8184,2.7809,81.39,-0.2376,0.0635,0.3011,1453.0428,0.204069,-425.405972,-425.395642,-425.394698,-425.441431,38.057,-2099.3865802921,-2113.3455179971,-2126.386410035,-1945.3845765301 -gdb_58268,CC(O)C(O)C1CCC1,2.80397,1.05701,0.81606,0.0659,82.01,-0.245,0.0609,0.3059,1468.9523,0.204069,-425.413743,-425.40332,-425.402375,-425.449232,38.821,-2104.2629527311,-2118.163532099,-2131.203796628,-1950.279774239 -gdb_58269,CC(O)C(O)C1CCO1,3.16235,1.01971,0.91035,1.6476,74.77,-0.2449,0.0706,0.3155,1374.9158,0.181129,-461.341939,-461.332072,-461.331128,-461.377008,36.372,-1922.8720636461,-1935.343805021,-1947.198705049,-1781.740269474 -gdb_58270,CC(O)C(O)C1COC1,2.83942,1.08047,0.8376,3.6179,74.64,-0.2361,0.0615,0.2977,1396.8143,0.180411,-461.332286,-461.32206,-461.321116,-461.367963,36.907,-1916.8147192691,-1929.0611849131,-1940.9160849411,-1776.064450569 -gdb_58271,CC(C)C(C)CC(C)=O,2.85025,0.8319,0.73589,2.4909,89.73,-0.2416,-0.0075,0.2341,1701.7515,0.225087,-389.528425,-389.516676,-389.515731,-389.566202,42.298,-2312.5601727181,-2327.4064081491,-2341.632664688,-2146.897796718 -gdb_58272,CC(C)C(C)CC(N)=O,2.9188,0.83421,0.75189,3.3421,86.17,-0.2432,0.0354,0.2785,1647.9067,0.214809,-405.599876,-405.588145,-405.587201,-405.63824,41.992,-2208.7921469331,-2222.7604972731,-2236.394385316,-2049.8754926831 -gdb_58273,CC(C)C(C)NC(C)=O,2.4948,0.92045,0.87968,3.3005,86.78,-0.2379,0.0377,0.2756,1548.6247,0.214459,-405.601941,-405.590126,-405.589182,-405.640369,41.854,-2210.087953018,-2224.0035926021,-2237.637480645,-2051.2114593441 -gdb_58274,CC(C)C(C)NC(N)=O,2.53878,0.93568,0.88077,3.3733,82.8,-0.2429,0.0582,0.3011,1505.1756,0.204277,-421.663073,-421.651785,-421.650841,-421.699744,41.309,-2099.8446618621,-2113.2018184361,-2126.2427104741,-1946.2430088421 -gdb_58275,CC(C)C(C)OC(C)=O,2.37425,1.02848,0.91981,1.8576,82.58,-0.2653,0.0194,0.2847,1460.1925,0.201888,-425.484902,-425.473428,-425.472484,-425.52231,40.481,-2148.915865662,-2162.1569330711,-2175.1978251091,-1996.1368769411 -gdb_58276,CC(C)C(C)OC(N)=O,2.44464,1.0286,0.9267,2.2982,78.82,-0.2652,0.059,0.3241,1423.7225,0.19178,-441.54913,-441.538075,-441.537131,-441.585598,40.01,-2040.6153423701,-2053.230155797,-2065.67805183,-1893.6238691561 -gdb_58277,CC(C)C([NH3+])CC([O-])=O,2.94562,0.8963,0.72348,6.5845,78.99,-0.244,0.0328,0.2768,1587.5261,0.193366,-441.532512,-441.522147,-441.521203,-441.568321,38.171,-2030.1873978081,-2043.2351924451,-2055.683088478,-1882.7823961631 -gdb_58278,CC(C)C(O)CC(C)=O,3.00145,0.82198,0.80144,3.4984,82.91,-0.2377,-0.0079,0.2298,1603.94,0.201889,-425.455496,-425.444088,-425.443143,-425.492802,40.945,-2130.4633360081,-2143.7458190111,-2156.7860835401,-1977.620341369 -gdb_58279,CC(C)C(O)CC(N)=O,3.14677,0.8308,0.76504,3.5977,79.05,-0.2351,0.0361,0.2712,1588.559,0.192329,-441.530787,-441.519919,-441.518974,-441.567136,39.912,-2029.1049447831,-2041.8371023931,-2054.2843709171,-1882.0387979981 -gdb_58280,CC(C)[NH+](C)CC([O-])=O,2.55414,1.08103,0.9177,5.2136,78.98,-0.2396,0.0236,0.2631,1380.9811,0.192572,-441.513992,-441.503635,-441.502691,-441.549777,37.983,-2018.565931128,-2031.6187458371,-2044.0666418701,-1871.1458692671 -gdb_58281,CC(CC([O-])=O)[NH+](C)C,3.00473,0.87602,0.76561,15.5352,82.66,-0.1602,-0.0006,0.1596,1554.0247,0.19279,-441.446778,-441.43614,-441.435196,-441.48341,38.564,-1976.3885412021,-1989.2650258821,-2001.7129219151,-1829.499979464 -gdb_58282,CC([NH3+])C(C)CC([O-])=O,2.51566,1.05561,0.79285,6.8673,79.15,-0.2363,0.0371,0.2734,1474.775,0.193959,-441.530626,-441.520467,-441.519523,-441.565942,37.813,-2029.0039158341,-2042.1809773251,-2054.6288733581,-1881.2895522521 -gdb_58283,CC([NH3+])C(O)CC([O-])=O,3.39186,0.85449,0.77594,6.8096,71.86,-0.2509,0.0276,0.2785,1506.7287,0.170405,-477.460996,-477.45111,-477.450166,-477.496025,36.61,-1848.9772313151,-1860.5478697661,-1871.8097737891,-1714.19771075 -gdb_58284,CC(O)C(C)CC(C)=O,2.57197,0.87524,0.82435,2.6853,82.58,-0.2397,-0.005,0.2347,1571.9453,0.201389,-425.457333,-425.445747,-425.444802,-425.494824,41.203,-2131.6160700411,-2144.786856442,-2157.827120971,-1978.8891645671 -gdb_58285,CC(O)C(C)CC(N)=O,2.92578,0.85129,0.76148,2.074,79.01,-0.2441,0.036,0.2801,1586.4792,0.191417,-441.529844,-441.518568,-441.517624,-441.567088,40.699,-2028.5132037961,-2040.9893377341,-2053.437233767,-1882.0086775661 -gdb_58286,CC(O)C(C)NC(C)=O,2.2282,1.06504,0.93807,2.4716,79.54,-0.2466,0.0288,0.2754,1418.5798,0.19125,-441.530186,-441.5188,-441.517855,-441.567673,40.339,-2028.7278118741,-2041.1349198221,-2053.582188346,-1882.3757703311 -gdb_58287,CC(O)C(C)NC(N)=O,2.49245,0.98133,0.89799,3.992,76.15,-0.2379,0.0607,0.2986,1431.0385,0.181012,-457.593259,-457.582392,-457.581448,-457.629355,39.761,-1919.7025156871,-1931.546120553,-1943.401020581,-1778.854983092 -gdb_58288,CC(O)C(C)OC(C)=N,2.38679,1.04622,0.93241,2.2062,79.86,-0.2579,0.0276,0.2855,1420.8532,0.191171,-441.507368,-441.496322,-441.495378,-441.543777,39.862,-2014.4093115121,-2027.0297725201,-2039.477668553,-1867.380815267 -gdb_58289,CC(O)C(C)OC(C)=O,2.41637,1.04254,0.93078,1.3634,75.53,-0.2689,0.0117,0.2805,1402.2222,0.178643,-461.412595,-461.401516,-461.400571,-461.449659,39.019,-1967.2093395501,-1978.920540017,-1990.774812536,-1827.3294258331 -gdb_58290,CC(O)C(C)OC(N)=O,2.47103,1.04746,0.93909,2.1817,71.74,-0.2665,0.0515,0.318,1364.3878,0.168465,-477.476753,-477.466073,-477.465129,-477.513001,38.589,-1858.8648906281,-1869.937286933,-1881.199190956,-1724.850303534 -gdb_58291,CC(O)C([NH3+])CC([O-])=O,3.03219,0.90674,0.73322,7.8417,72.21,-0.2423,0.0338,0.2761,1527.5215,0.169742,-477.458562,-477.448447,-477.447503,-477.49398,37.074,-1847.4498744091,-1858.876813299,-1870.138717322,-1712.914454845 -gdb_58292,CC(O)C(O)CC(C)=O,2.96101,0.84289,0.77093,2.4995,75.83,-0.2433,-0.0083,0.235,1586.1469,0.177968,-461.382937,-461.371716,-461.370771,-461.42021,39.87,-1948.5986776281,-1960.220771817,-1972.075044336,-1808.849913292 -gdb_58293,CC(O)C(O)CC(N)=O,2.95735,0.90557,0.73232,4.0967,72.05,-0.235,0.0345,0.2694,1537.2765,0.168595,-477.456848,-477.446202,-477.445257,-477.493107,38.833,-1846.3743239831,-1857.4680555941,-1868.7293321081,-1712.3666394881 -gdb_58294,CC(C)C(C)CC1CC1,3.2105,0.79499,0.67368,0.0824,96.62,-0.2671,0.0865,0.3536,1801.5357,0.250679,-353.554708,-353.543495,-353.54255,-353.591581,42.037,-2465.386224614,-2482.3465378661,-2497.758786415,-2286.0416423781 -gdb_58295,CC(C)C(C)CC1CO1,2.89471,0.84305,0.72611,1.66,89.54,-0.2616,0.0819,0.3435,1686.3892,0.226758,-389.477982,-389.466987,-389.466043,-389.515192,40.262,-2280.9067362311,-2296.2261134481,-2310.452997496,-2114.8885626281 -gdb_58296,CC(C)C(C)CN1CC1,3.24264,0.83637,0.70337,0.9934,93.66,-0.2292,0.0858,0.315,1719.806,0.238913,-369.588817,-369.577786,-369.576842,-369.625415,40.984,-2338.1857577511,-2354.3710973881,-2369.190977441,-2165.0459845071 -gdb_58297,CC(C)C(C)OC1CC1,2.68528,0.95811,0.84904,0.9967,89.66,-0.2354,0.0815,0.3169,1546.2728,0.226291,-389.479095,-389.468125,-389.467181,-389.51558,40.706,-2281.605153748,-2296.9402186901,-2311.167102738,-2115.1320361201 -gdb_58298,CC(C)C(O)CC1CC1,3.52432,0.77404,0.74005,1.3293,89.17,-0.2537,0.067,0.3207,1709.1369,0.226814,-389.484204,-389.473081,-389.472137,-389.52112,41.01,-2284.811097229,-2300.050153294,-2314.277037342,-2118.60843598 -gdb_58299,CC(C)C(O)CC1CO1,3.38426,0.7688,0.74546,2.8305,82.44,-0.2598,0.0632,0.323,1670.653,0.203342,-425.407839,-425.397173,-425.396229,-425.443954,39.018,-2100.5581395951,-2114.306234276,-2127.347126314,-1946.967781737 -gdb_58300,CC(C)C(O)CN1CC1,3.39552,0.85303,0.71928,2.1387,86.77,-0.2288,0.0687,0.2975,1658.4532,0.215363,-405.517445,-405.506702,-405.505758,-405.553507,39.774,-2157.0659525541,-2171.6542817861,-2185.288169829,-1996.7047725861 -gdb_58301,CC(O)C(C)CC1CC1,2.86235,0.84864,0.76848,1.4815,89.35,-0.259,0.0698,0.3288,1644.5733,0.226999,-389.483124,-389.472105,-389.471161,-389.519633,40.929,-2284.133387509,-2299.43770451,-2313.664588558,-2117.675330097 -gdb_58302,CC(O)C(C)CC1CO1,2.72288,0.8829,0.78963,1.6856,82.34,-0.2592,0.0689,0.3281,1569.3169,0.203151,-425.406791,-425.395986,-425.395042,-425.443595,39.139,-2099.9005101631,-2113.561381093,-2126.602273131,-1946.742506006 -gdb_58303,CC(O)C(C)CN1CC1,2.88736,0.89127,0.8001,1.3946,86.35,-0.225,0.0691,0.2941,1572.5008,0.215384,-405.516891,-405.506076,-405.505132,-405.553189,39.822,-2156.7183125681,-2171.261461152,-2184.895349195,-1996.505224724 -gdb_58304,CC(O)C(C)OC1CC1,2.75172,0.97446,0.86327,2.1604,82.56,-0.244,0.079,0.323,1483.2065,0.202986,-425.408096,-425.39751,-425.396565,-425.444268,39.27,-2100.7194094081,-2114.517704809,-2127.557969338,-1947.164819563 -gdb_58305,CC(O)C(O)CC1CC1,3.43765,0.81255,0.69342,0.1233,82.24,-0.2444,0.0659,0.3103,1684.4839,0.203293,-425.411029,-425.400204,-425.39926,-425.447384,39.836,-2102.559893305,-2116.208214055,-2129.249106093,-1949.120137607 -gdb_58306,CC(O)C(O)CC1CN1,3.09713,0.83183,0.72824,1.8136,78.83,-0.2395,0.065,0.3045,1626.9737,0.19224,-441.451942,-441.44135,-441.440406,-441.488079,38.735,-1979.628997678,-1992.534347772,-2004.982243805,-1832.429818985 -gdb_58307,CC(O)C(O)CC1CO1,3.09624,0.84513,0.7403,1.6762,75.35,-0.2529,0.064,0.3168,1589.4469,0.179528,-461.335052,-461.324593,-461.323648,-461.371119,37.935,-1918.5504091631,-1930.65066521,-1942.504937729,-1778.0448689731 -gdb_58308,CC(O)C(O)CN1CC1,3.54455,0.85426,0.72689,1.1432,79.38,-0.2369,0.0747,0.3116,1600.2506,0.191998,-441.4467,-441.436214,-441.43527,-441.482755,38.458,-1976.3395955001,-1989.311461548,-2001.759357581,-1829.088961069 -gdb_58309,CC(C)C(C)CCC#C,3.20025,0.70706,0.6105,0.8783,95.76,-0.2567,0.059,0.3157,1903.7255,0.225744,-352.335523,-352.323883,-352.322938,-352.373198,42.66,-2328.1882843631,-2343.1035457841,-2357.329802323,-2162.7179261171 -gdb_58310,CC(C)C(C)CCC#N,3.21675,0.70603,0.60849,4.2987,90.61,-0.3086,0.039,0.3476,1871.053,0.215541,-368.444747,-368.433451,-368.432507,-368.482512,40.54,-2248.1231560351,-2262.3651002991,-2275.998988342,-2089.0866475661 -gdb_58311,CC(C)C(C)NCC#N,3.16048,0.75879,0.64455,4.2932,87.57,-0.242,0.0246,0.2667,1773.0234,0.203934,-384.482025,-384.470904,-384.469959,-384.518955,40.003,-2122.9112651931,-2136.3738432791,-2149.414107808,-1969.7281606761 -gdb_58312,CC(C)C(C)OCC#C,2.30259,1.02447,0.84795,0.9469,87.39,-0.2592,0.0342,0.2934,1501.5934,0.201736,-388.255622,-388.244377,-388.243433,-388.292465,41.047,-2141.7164549051,-2155.1018493841,-2168.142741422,-1988.8389472711 -gdb_58313,CC(C)C(C)OCC#N,2.32838,1.02439,0.84865,3.3198,82.65,-0.2811,0.013,0.2941,1474.896,0.19138,-404.362457,-404.351541,-404.350597,-404.399239,39.055,-2060.1522075761,-2072.8548722631,-2085.302768296,-1913.6137958601 -gdb_58314,CC(C)C(O)CCC#C,3.70565,0.67677,0.63859,1.4337,88.45,-0.2535,0.0575,0.311,1847.0458,0.202132,-388.266275,-388.254896,-388.253952,-388.303121,41.496,-2148.4013082821,-2161.702616555,-2174.743508593,-1995.525683175 -gdb_58315,CC(C)C(O)CCC#N,3.47327,0.70815,0.61445,4.1234,83.62,-0.2812,0.0403,0.3215,1818.8844,0.191953,-404.37575,-404.364808,-404.363863,-404.412358,39.325,-2068.493684713,-2081.180034166,-2093.62730269,-1921.846086431 -gdb_58316,CC(O)C(C)CCC#C,3.26059,0.71657,0.61749,2.0037,88.62,-0.2548,0.0586,0.3134,1842.4614,0.202098,-388.264361,-388.252985,-388.252041,-388.301365,41.535,-2147.2002560561,-2160.5034468561,-2173.544338894,-1994.423777371 -gdb_58317,CC(O)C(C)CCC#N,3.28055,0.71463,0.61599,5.3679,83.49,-0.2755,0.0394,0.3149,1810.0409,0.19195,-404.373518,-404.362532,-404.361588,-404.410327,39.38,-2067.0930846251,-2079.751823682,-2092.199719715,-1920.571615652 -gdb_58318,CC(O)C(C)NCC#N,2.54894,0.83568,0.74607,3.6294,79.89,-0.2488,0.0182,0.2671,1604.6413,0.180906,-420.410529,-420.399763,-420.398819,-420.447253,38.404,-1941.71364888,-1953.621259664,-1965.476159692,-1801.516215609 -gdb_58319,CC(O)C(C)OCC#C,2.50187,0.90666,0.78619,2.1031,81.53,-0.256,0.0261,0.2821,1552.1068,0.178108,-424.183455,-424.172388,-424.171444,-424.220663,39.682,-1960.097780053,-1971.8171381371,-1983.672038165,-1820.564251304 -gdb_58320,CC(O)C(C)OCC#N,2.43128,1.04433,0.87608,2.3225,75.37,-0.2697,0.0043,0.274,1393.9107,0.168109,-440.290593,-440.280025,-440.279081,-440.327044,37.63,-1878.7236679511,-1889.866972773,-1901.128876796,-1745.0924888561 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-gdb_58433,CC(O)C1(C)C2CC1O2,2.77244,1.29538,1.20247,1.6947,77.88,-0.236,0.0728,0.3088,1155.6787,0.180677,-424.149055,-424.139856,-424.138912,-424.182941,35.734,-1938.511470453,-1951.403015349,-1963.257915377,-1796.8933568061 -gdb_58434,CC(O)C1(O)C2CC1C2,2.84386,1.31976,1.25158,2.2274,78.18,-0.2538,0.058,0.3118,1134.4057,0.18228,-424.169921,-424.161197,-424.160252,-424.202851,35.01,-1951.605073247,-1964.794684918,-1976.648957437,-1809.3870609961 -gdb_58435,CC(O)C1(O)C2CC1N2,2.88048,1.30838,1.24257,2.2703,74.43,-0.2343,0.0482,0.2825,1119.2645,0.170862,-440.204354,-440.195705,-440.194761,-440.237291,34.341,-1824.6079193001,-1836.955413893,-1848.2173179161,-1688.7716735791 -gdb_58436,CC(O)C1(O)C2CC1O2,2.94057,1.30458,1.24534,1.4014,70.71,-0.2525,0.0685,0.321,1102.7979,0.157872,-460.088662,-460.080181,-460.079237,-460.121474,33.591,-1764.2810865671,-1775.845449928,-1786.514357946,-1635.103966354 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-gdb_58469,CC(C)C1(C)OC1(C)C,2.34572,1.18343,1.09103,1.6823,88.86,-0.2509,0.0767,0.3276,1348.604,0.224769,-389.496548,-389.484998,-389.484054,-389.532586,42.922,-2292.5570683251,-2307.5281780471,-2321.755062095,-2125.803454174 -gdb_58470,CC(C)C1(O)CC1(C)C,2.33654,1.21468,1.10416,1.2391,89.2,-0.2472,0.0671,0.3143,1326.986,0.225463,-389.492427,-389.481167,-389.480223,-389.52761,43.015,-2289.9711037361,-2305.1241910681,-2319.351075116,-2122.68096939 -gdb_58471,CC(C)C1(O)CC1(C)O,2.38015,1.21987,1.11572,2.3379,81.69,-0.2282,0.0546,0.2828,1276.9063,0.202004,-425.420286,-425.409459,-425.408515,-425.455117,41.498,-2108.368744118,-2122.0158098501,-2135.0567018881,-1953.972664704 -gdb_58472,CC(O)C1(C)CC1(C)C,2.3305,1.23017,1.09323,1.2579,89.45,-0.2498,0.0722,0.322,1321.8071,0.225609,-389.48832,-389.476911,-389.475967,-389.524004,42.954,-2287.393924273,-2302.453512764,-2316.680396812,-2120.418171936 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-gdb_58477,CC(O)C1(O)CC1(C)O,2.46474,1.22446,1.13937,3.0214,74.81,-0.2419,0.0555,0.2974,1225.4959,0.178782,-461.348535,-461.338065,-461.337121,-461.383176,39.934,-1927.0111130101,-1939.104466458,-1950.959366486,-1785.610744986 -gdb_58478,CC(C)C1(C)CC1C#C,2.12325,1.29759,1.05568,0.8069,92.48,-0.2375,0.0507,0.2882,1305.9362,0.202676,-351.124029,-351.113401,-351.112456,-351.158905,40.559,-2195.8165158311,-2209.5897108721,-2222.629975401,-2041.9607216661 -gdb_58479,CC(C)C1(C)CC1C#N,2.13217,1.31031,1.06593,4.2162,86.83,-0.2792,0.0319,0.3111,1274.7893,0.192534,-367.232837,-367.222581,-367.221637,-367.267582,38.356,-2115.4903437591,-2128.6077918951,-2141.055687928,-1967.9297198821 -gdb_58480,CC(C)C1(C)NC1C#C,2.31224,1.30131,0.99421,1.7711,89.38,-0.2404,0.0369,0.2772,1303.9372,0.191584,-367.158841,-367.14854,-367.147596,-367.193798,39.42,-2069.057187795,-2082.1463980261,-2094.594294059,-1921.6295958261 -gdb_58481,CC(C)C1(C)NC1C#N,2.38074,1.3154,0.9833,4.8599,83.84,-0.2705,0.0161,0.2866,1276.5112,0.181107,-383.266587,-383.256422,-383.255478,-383.302895,37.465,-1988.064601165,-2000.3499723671,-2012.204872395,-1847.862147822 -gdb_58482,CC(C)C1(C)OC1C#C,2.19003,1.28221,1.06044,1.745,85.12,-0.2562,0.0223,0.2785,1276.8493,0.178419,-387.04945,-387.038962,-387.038018,-387.084671,39.006,-2012.684289271,-2024.7676025751,-2036.622502603,-1872.1599238111 -gdb_58483,CC(C)C1(C)OC1C#N,2.19527,1.29611,1.06972,3.9784,79.68,-0.2903,0,0.2903,1246.2472,0.168056,-403.154595,-403.144435,-403.143491,-403.189679,36.97,-1930.059551732,-1941.4595077351,-1952.721411758,-1795.8265915061 -gdb_58484,CC(C)C1(O)CC1C#C,2.22684,1.29571,1.05873,1.7149,85.22,-0.2415,0.0453,0.2868,1262.13,0.178863,-387.050547,-387.040172,-387.039227,-387.085167,39.427,-2013.372666644,-2025.526888465,-2037.381160984,-1872.4711682751 -gdb_58485,CC(C)C1(O)CC1C#N,2.22169,1.29835,1.06592,3.2537,79.96,-0.2656,0.0295,0.2951,1235.6989,0.168804,-403.159665,-403.149708,-403.148764,-403.194174,37.144,-1933.2410223621,-1944.768362692,-1956.030266715,-1798.647244461 -gdb_58486,CC(O)C1(C)CC1C#C,2.16769,1.29019,1.06617,2.1812,85.63,-0.2372,0.0508,0.288,1266.6694,0.17906,-387.048449,-387.038005,-387.03706,-387.083337,39.405,-2012.0561527621,-2024.167076462,-2036.021348981,-1871.322826805 -gdb_58487,CC(O)C1(C)CC1C#N,2.20434,1.32301,1.08479,4.152,80.18,-0.2729,0.0332,0.3062,1225.0653,0.168779,-403.158395,-403.148261,-403.147317,-403.19313,37.276,-1932.4440859321,-1943.860357169,-1955.122261192,-1797.992125065 -gdb_58488,CC(O)C1(C)NC1C#C,2.21254,1.2703,1.06579,2.4549,82.18,-0.2404,0.0379,0.2782,1254.3083,0.167684,-403.089542,-403.07924,-403.078296,-403.124378,38.524,-1889.238208755,-1900.54905848,-1911.810962503,-1754.849626297 -gdb_58489,CC(O)C1(C)NC1C#N,2.24973,1.29721,1.08005,4.3655,76.78,-0.2691,0.0183,0.2873,1215.7359,0.157253,-419.197852,-419.187802,-419.186858,-419.232773,36.504,-1808.5995372011,-1819.179338941,-1829.848246959,-1680.641666975 -gdb_58490,CC(O)C1(C)OC1C#C,2.24315,1.26598,1.07283,1.4167,78.31,-0.2587,0.0206,0.2792,1236.8682,0.154918,-422.973274,-422.963063,-422.962119,-423.008064,37.806,-1828.5499308381,-1839.0293311381,-1849.698239156,-1700.8700470991 -gdb_58491,CC(O)C1(C)OC1C#N,2.25387,1.2774,1.08118,4.821,72.88,-0.2778,-0.0018,0.276,1207.1383,0.144485,-439.077691,-439.067794,-439.06685,-439.112393,35.807,-1745.4683667471,-1755.2556246201,-1765.331536633,-1624.1106361831 -gdb_58492,CC(O)C1(O)CC1C#C,2.28538,1.28123,1.07421,2.7025,78.33,-0.2432,0.0403,0.2835,1221.8682,0.155597,-422.975946,-422.965964,-422.96502,-423.010344,37.87,-1830.2266348861,-1840.849734747,-1851.518642765,-1702.300767619 -gdb_58493,CC(O)C1(O)CC1C#N,2.30354,1.29567,1.08143,5.8208,72.92,-0.2707,0.0221,0.2927,1191.3075,0.145256,-439.083135,-439.073481,-439.072537,-439.117436,35.794,-1748.8845257431,-1758.824268303,-1768.900180316,-1627.27516407 -gdb_58494,CN(C)C1(C)CC1C#N,1.96022,1.52885,1.20656,3.8217,83.88,-0.2111,0.0305,0.2415,1176.0396,0.18103,-383.258859,-383.248783,-383.247839,-383.293286,37.419,-1983.215211613,-1995.5564311161,-2007.411331144,-1841.8324138411 -gdb_58495,CC(C)C1(C)CC1C=O,2.28672,1.13245,0.96804,3.3674,87.52,-0.2423,-0.0165,0.2258,1372.6446,0.202892,-388.302459,-388.29187,-388.290926,-388.337887,39.274,-2171.1070939381,-2184.9041343211,-2197.945026359,-2017.3416610691 -gdb_58496,CC(C)C1(C)CN1C=O,2.01407,1.38545,1.11328,3.8625,83.69,-0.2454,0.0088,0.2542,1249.1055,0.191836,-404.353301,-404.342989,-404.342045,-404.388267,38.092,-2054.4067351721,-2067.4884152951,-2079.936311328,-1906.7287671121 -gdb_58497,CC(C)C1(C)NC1C=O,2.29031,1.15273,0.983,3.2561,83.67,-0.2447,-0.0265,0.2182,1344.5643,0.191481,-404.344861,-404.334408,-404.333464,-404.380289,38.455,-2049.110559212,-2062.1037605661,-2074.551656599,-1901.7225003101 -gdb_58498,CC(C)C1(C)OC1C=O,2.12931,1.33592,1.10982,3.2285,79.99,-0.256,-0.0409,0.2151,1241.4431,0.178591,-424.226016,-424.215635,-424.214691,-424.261244,37.696,-1986.8051906021,-1998.9550198601,-2010.8099198881,-1846.029194033 -gdb_58499,CC(C)C1(O)CC1C=O,2.39373,1.1412,0.97422,4.2247,80.44,-0.2459,-0.0204,0.2255,1324.9108,0.178833,-424.228712,-424.218324,-424.21738,-424.263861,38.267,-1988.496954866,-2000.642391561,-2012.497291589,-1847.671385086 -gdb_58500,CC(O)C1(C)CC1C=O,1.91343,1.35585,1.1246,3.9928,80.62,-0.2325,-0.0084,0.2241,1241.7159,0.17955,-424.229025,-424.218747,-424.217802,-424.264003,37.983,-1988.693365183,-2000.907827868,-2012.762100387,-1847.7604913641 -gdb_58501,CC(O)C1(C)CN1C=O,2.10552,1.43012,1.12678,3.8937,77.01,-0.2492,0.0002,0.2494,1191.4578,0.16796,-440.282724,-440.272586,-440.271642,-440.317583,36.973,-1873.78579963,-1885.1989333221,-1896.460837345,-1739.1556262071 -gdb_58502,CC(O)C1(C)NC1C=O,2.37485,1.13633,0.98233,4.6169,76.83,-0.2445,-0.0247,0.2198,1310.5556,0.167635,-440.269053,-440.258679,-440.257734,-440.304813,37.457,-1865.207124091,-1876.472165659,-1887.733442173,-1731.142336277 -gdb_58503,CC(O)C1(C)OC1C=O,2.39259,1.1193,0.99317,3.7653,73.16,-0.2576,-0.0402,0.2174,1297.2389,0.15484,-460.150793,-460.140527,-460.139583,-460.186425,36.762,-1803.2688482461,-1813.713108042,-1824.38201606,-1675.8613034131 -gdb_58504,CC(O)C1(O)CC1C=O,1.9647,1.35511,1.13315,4.5637,73.48,-0.2362,-0.0128,0.2234,1196.714,0.155438,-460.153705,-460.143597,-460.142653,-460.188597,37.022,-1805.0961544541,-1815.639560672,-1826.30846869,-1677.224252961 -gdb_58505,CC(C)C1(C)CC2CC12,2.4716,1.2959,1.18958,0.1942,91.66,-0.2475,0.0822,0.3296,1250.4452,0.228365,-352.336854,-352.327118,-352.326174,-352.370587,38.787,-2329.0234988421,-2345.1335373991,-2359.360421447,-2161.0795001181 -gdb_58506,CC(C)C1(C)CC2NC12,2.47102,1.31481,1.21228,1.5335,88.44,-0.2241,0.0837,0.3079,1221.5317,0.216856,-368.376639,-368.366993,-368.366049,-368.41035,38.093,-2205.3847730631,-2220.6621071771,-2234.29599522,-2043.8043431081 -gdb_58507,CC(C)C1(C)CC2OC12,2.48084,1.32164,1.22285,1.6952,84.34,-0.2486,0.0778,0.3263,1199.5129,0.203941,-388.261014,-388.251409,-388.250465,-388.294805,37.422,-2145.0999834331,-2159.5144926721,-2172.55538471,-1990.3073183311 -gdb_58508,CC(C)C1(C)CN2CC12,2.54382,1.28131,1.18819,1.6837,87.76,-0.2276,0.0727,0.3004,1232.3951,0.216716,-368.374078,-368.364414,-368.36347,-368.40794,37.883,-2203.7777225141,-2219.0437614661,-2232.677649509,-2042.2920464181 -gdb_58509,CC(C)C1(C)OC2CC12,2.54425,1.32407,1.24595,1.511,84.66,-0.2309,0.0826,0.3135,1193.8573,0.203889,-388.26043,-388.250817,-388.249873,-388.294201,37.587,-2144.733518177,-2159.1430073441,-2172.183899382,-1989.928302895 -gdb_58510,CC(C)C1(O)CC2CC12,2.5934,1.31022,1.20146,1.1355,84.67,-0.2417,0.0691,0.3107,1203.9755,0.204342,-388.2669,-388.257301,-388.256357,-388.300554,37.812,-2148.7935014071,-2163.2117757,-2176.252667738,-1993.914867572 -gdb_58511,CC(C)C1(O)CC2NC12,2.59111,1.32902,1.22374,0.7923,81.39,-0.2277,0.0666,0.2943,1175.3569,0.192828,-404.306102,-404.296572,-404.295628,-404.339772,37.131,-2024.7889378811,-2038.3613300421,-2050.809226075,-1876.297718157 -gdb_58512,CC(C)C1(O)CC2OC12,2.60137,1.3361,1.23433,1.8138,77.35,-0.253,0.0605,0.3135,1153.4281,0.179927,-424.189633,-424.180155,-424.179211,-424.223342,36.439,-1963.9745306551,-1976.6910005401,-1988.5459005681,-1822.245347915 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-gdb_58521,CC(O)C1(O)CC2NC12,2.72146,1.3129,1.25302,0.9498,74.53,-0.2257,0.0654,0.291,1126.2693,0.169836,-440.23566,-440.2266,-440.225656,-440.268859,35.436,-1844.2527160541,-1856.3423044481,-1867.604208471,-1708.5808776911 -gdb_58522,CC(O)C1(O)CC2OC12,2.73095,1.32158,1.26421,1.5514,70.45,-0.2437,0.0603,0.304,1103.8774,0.15706,-460.11928,-460.110312,-460.109367,-460.152461,34.672,-1783.4941571291,-1794.752923607,-1805.421204116,-1654.5485877371 -gdb_58523,CC(O)C1(O)CN2CC12,2.77128,1.27986,1.22653,2.0374,73.79,-0.2326,0.0507,0.2834,1138.7692,0.169706,-440.229786,-440.220781,-440.219837,-440.262998,35.182,-1840.5667281881,-1852.690829577,-1863.9527336,-1704.903047442 -gdb_58524,CC(C)C1(C)CC=CC1,2.68747,1.22119,1.08591,0.1423,92.62,-0.2344,0.031,0.2654,1294.2057,0.228623,-352.379363,-352.369498,-352.368554,-352.413273,38.952,-2355.6982789231,-2371.7273688191,-2385.954252867,-2187.8653492921 -gdb_58525,CC(C)C1(C)CN=CO1,2.47975,1.44889,1.23051,1.9357,80.87,-0.2441,0.0283,0.2724,1153.2235,0.193774,-404.378695,-404.3692,-404.368256,-404.412722,36.145,-2070.3416987181,-2083.9360536941,-2096.383949727,-1922.0744997071 -gdb_58526,CC(C)C1(O)CC=CC1,2.87233,1.25345,1.09071,1.3567,85.8,-0.2455,0.0206,0.2661,1243.5151,0.204943,-388.311564,-388.301954,-388.30101,-388.345239,37.784,-2176.820563383,-2191.2319350771,-2204.272827115,-2021.955107237 -gdb_58527,CC(O)C1(C)CC=CC1,2.73524,1.22976,1.10228,1.3554,85.52,-0.2356,0.0303,0.2659,1242.8755,0.205058,-388.307498,-388.29782,-388.296875,-388.341363,37.783,-2174.2691117891,-2188.637812871,-2201.6780774,-2019.522882353 -gdb_58528,CC(O)C1(C)CN=CO1,2.56435,1.45207,1.25859,2.325,74.02,-0.2507,0.0229,0.2736,1104.2233,0.170345,-440.308286,-440.299133,-440.298189,-440.341865,34.836,-1889.8261846881,-1901.857414745,-1913.119318768,-1754.3927997451 -gdb_58529,CC(O)C1(O)CC=CC1,2.95617,1.26361,1.10455,2.2421,78.59,-0.2493,0.0169,0.2662,1190.975,0.181546,-424.241107,-424.231809,-424.230865,-424.274586,36.403,-1996.2749289211,-2009.104350426,-2020.959250454,-1854.4014191111 -gdb_58530,CC(C)C1(C)CCC1=O,2.01431,1.39322,1.36085,2.516,85.15,-0.2318,-0.0178,0.214,1188.6095,0.203469,-388.311714,-388.301439,-388.300495,-388.3471,38.614,-2176.9146897331,-2190.9087679421,-2203.94965998,-2023.1229014861 -gdb_58531,CC(C)C1(C)CNC1=O,2.03894,1.41897,1.38361,3.3585,81.92,-0.2403,0.0394,0.2797,1156.2659,0.193143,-404.382847,-404.372775,-404.371831,-404.417388,37.73,-2072.9471160861,-2086.1793983691,-2098.627294402,-1925.0024567011 -gdb_58532,CC(C)C1(C)COC1=N,2.06399,1.41528,1.36542,2.3368,82.31,-0.2612,0.0311,0.2922,1160.3088,0.193156,-404.358985,-404.349108,-404.348164,-404.393381,37.207,-2057.9734963281,-2071.3281428661,-2083.776038899,-1909.937848138 -gdb_58533,CC(C)C1(C)COC1=O,2.07632,1.42722,1.36926,3.9082,77.33,-0.2652,0.0136,0.2788,1140.0465,0.181198,-424.263665,-424.253922,-424.252978,-424.298054,36.169,-2010.4302769431,-2022.9804569431,-2034.835356971,-1869.1278003231 -gdb_58534,CC(C)C1(C)NCC1=O,2.23749,1.40492,1.15113,2.3352,82.34,-0.2379,-0.022,0.2158,1212.3944,0.192068,-404.354413,-404.344262,-404.343318,-404.389068,38.01,-2055.1045251801,-2068.2872342521,-2080.735130285,-1907.2314018211 -gdb_58535,CC(C)C1(C)OCC1=O,2.23172,1.42309,1.1777,1.0618,78.79,-0.2495,-0.0283,0.2212,1185.8006,0.179322,-424.23737,-424.227295,-424.226351,-424.272023,37.177,-1993.9299277881,-2006.2717748001,-2018.1266748281,-1852.793113544 -gdb_58536,CC(C)C1(N)COC1=O,2.09793,1.43284,1.38092,2.8507,73.93,-0.2421,0.0072,0.2494,1115.8536,0.170272,-440.308548,-440.29892,-440.297975,-440.342824,35.781,-1889.990592046,-1901.7237553281,-1912.9850318421,-1754.994580876 -gdb_58537,CC(C)C1(O)CCC1=O,2.02912,1.45393,1.35258,1.8971,77.95,-0.2345,-0.0292,0.2053,1142.2889,0.179591,-424.23899,-424.228913,-424.227969,-424.273775,37.617,-1994.9464923681,-2007.287084362,-2019.14198439,-1853.892509312 -gdb_58538,CC(C)C1(O)CNC1=O,2.06723,1.432,1.40764,3.281,75,-0.2432,0.0179,0.2611,1112.838,0.169015,-440.308519,-440.298473,-440.297528,-440.343244,36.868,-1889.9723942851,-1901.443258805,-1912.704535319,-1755.2581346561 -gdb_58539,CC(C)C1(O)COC1=N,2.11514,1.42273,1.38501,1.3344,75.18,-0.2649,0.017,0.2819,1116.9246,0.169197,-440.286,-440.276244,-440.2753,-440.320311,36.248,-1875.8415191141,-1887.4943612441,-1898.7562652671,-1740.867470759 -gdb_58540,CC(C)C1(O)COC1=O,2.10139,1.44067,1.40119,2.9949,70.58,-0.2665,-0.0073,0.2592,1094.9554,0.156976,-460.188174,-460.178511,-460.177567,-460.222601,35.309,-1826.7257621751,-1837.548409898,-1848.2173179161,-1698.562068997 -gdb_58541,CC(O)C1(C)CCC1=O,2.1069,1.43421,1.35752,2.0498,78.21,-0.2383,-0.0222,0.2161,1136.5583,0.180138,-424.242055,-424.232139,-424.231195,-424.27673,37.234,-1996.8698074531,-2009.3114283961,-2021.166328424,-1855.746798407 -gdb_58542,CC(O)C1(C)CNC1=O,2.08038,1.46361,1.41176,2.3651,74.9,-0.2458,0.0298,0.2755,1101.2469,0.169871,-440.313322,-440.303638,-440.302694,-440.3474,36.291,-1892.9863200121,-1904.68434279,-1915.946246813,-1757.8660620601 -gdb_58543,CC(O)C1(C)COC1=N,2.10548,1.44657,1.40096,1.6933,75.36,-0.266,0.0242,0.2902,1106.1925,0.169775,-440.289843,-440.280304,-440.27936,-440.323835,35.852,-1878.2530362011,-1890.042047784,-1901.303951807,-1743.078812475 -gdb_58544,CC(O)C1(C)COC1=O,2.1029,1.45539,1.41396,3.3014,70.4,-0.2692,0.0077,0.2769,1086.5531,0.157575,-460.193811,-460.184326,-460.183382,-460.227888,34.972,-1830.2630304081,-1841.1973747331,-1851.866282751,-1701.8797090801 -gdb_58545,CC(O)C1(C)NCC1=O,2.29833,1.39487,1.16127,3.7408,75.43,-0.2349,-0.0207,0.2142,1170.4123,0.168153,-440.277887,-440.267807,-440.266863,-440.31281,37.028,-1870.7505385971,-1882.2000678111,-1893.461971834,-1736.1605257501 -gdb_58546,CC(O)C1(C)OCC1=O,2.31374,1.42067,1.19067,2.2174,72.18,-0.2472,-0.026,0.2212,1140.3167,0.155307,-460.160858,-460.150834,-460.149889,-460.195685,36.203,-1809.5847263311,-1820.180843305,-1830.849123814,-1681.6720367531 -gdb_58547,CC(O)C1(N)COC1=N,2.13565,1.45316,1.40736,1.1628,71.93,-0.2482,0.0177,0.266,1082.8058,0.158947,-456.334249,-456.324842,-456.323898,-456.368088,35.418,-1757.514029511,-1768.496692029,-1779.165600047,-1628.621170875 -gdb_58548,CC(O)C1(N)COC1=O,2.13507,1.45977,1.4178,2.4711,66.97,-0.2456,0.0014,0.247,1063.9467,0.146694,-476.237593,-476.228228,-476.227284,-476.271552,34.574,-1709.1324581021,-1719.2529232541,-1729.3288352671,-1587.052464679 -gdb_58549,CC(O)C1(O)CCC1=O,2.05103,1.51886,1.35703,0.8053,71.15,-0.2431,-0.0329,0.2102,1089.8958,0.155742,-460.167296,-460.157306,-460.156362,-460.202216,36.612,-1813.6246292731,-1824.2420815531,-1834.9109895711,-1685.7702980321 -gdb_58550,CC(O)C1(O)CNC1=O,2.11306,1.46805,1.43749,2.4505,68.03,-0.2444,0.0107,0.2551,1059.2852,0.14578,-476.237197,-476.227587,-476.226643,-476.271418,35.407,-1708.8839645381,-1718.8506899851,-1728.9266019981,-1586.968378473 -gdb_58551,CC(O)C1(O)COC1=N,2.15839,1.44305,1.42232,0.5532,68.25,-0.2605,0.0093,0.2698,1065.1256,0.145754,-476.214559,-476.205098,-476.204153,-476.248645,34.938,-1694.6784157961,-1704.738640084,-1714.813924588,-1572.6781160161 -gdb_58552,CC(O)C1(O)COC1=O,2.1354,1.46011,1.44279,2.253,63.64,-0.2687,-0.0127,0.256,1044.0452,0.133467,-496.116551,-496.107164,-496.10622,-496.150677,34.079,-1645.4484522191,-1654.666559429,-1664.149475437,-1530.210816932 -gdb_58553,CN(C)C1(C)CNC1=O,2.16243,1.43075,1.38806,2.8282,79.14,-0.2022,0.0359,0.2381,1124.6474,0.181672,-420.410613,-420.400744,-420.3998,-420.444998,36.711,-1941.7663596361,-1954.236845993,-1966.091746021,-1800.101182814 -gdb_58554,CN(C)C1(C)COC1=N,2.19432,1.42948,1.37328,1.7834,79.5,-0.2153,0.0272,0.2425,1127.0621,0.181641,-420.386957,-420.37727,-420.376325,-420.421212,36.203,-1926.922006732,-1939.5066997271,-1951.360972246,-1785.1752537401 -gdb_58555,CN(C)C1(C)COC1=O,2.21502,1.43434,1.36641,3.4318,74.59,-0.2191,0.0098,0.2289,1110.3342,0.169712,-440.291254,-440.281715,-440.280771,-440.325445,35.168,-1879.1384514,-1890.9274629831,-1902.189367006,-1744.089101965 -gdb_58556,CC(C)C1(C)CCC1C,2.12494,1.31651,1.12135,0.0912,94.94,-0.2718,0.0747,0.3466,1330.6237,0.250778,-353.560713,-353.549913,-353.548969,-353.59537,42.167,-2469.1544161591,-2486.3738906281,-2501.786766686,-2288.4192739791 -gdb_58557,CC(C)C1(C)CCC1O,2.16122,1.36654,1.14489,1.3916,88.2,-0.2526,0.0737,0.3264,1269.9689,0.227079,-389.487962,-389.477299,-389.476354,-389.522716,41.034,-2287.169276051,-2302.6969862561,-2316.923242795,-2119.6099403441 -gdb_58558,CC(C)C1(C)COC1C,2.04345,1.37494,1.20836,1.7034,87.96,-0.2377,0.0759,0.3136,1261.8808,0.227361,-389.48088,-389.470434,-389.46949,-389.515363,40.238,-2282.7252573131,-2298.3891369711,-2312.616021019,-2114.9958666671 -gdb_58559,CC(C)C1(C)OCC1C,2.04009,1.40658,1.16542,1.6728,88.14,-0.2378,0.076,0.3138,1273.8795,0.226717,-389.490146,-389.479377,-389.478433,-389.5255,40.66,-2288.539755707,-2304.0009499581,-2318.227834006,-2121.3569254001 -gdb_58560,CC(C)C1(C)OCC1O,2.07294,1.45277,1.19998,2.3254,81.39,-0.2414,0.0626,0.304,1211.1628,0.20286,-425.416073,-425.405405,-425.404461,-425.451402,39.64,-2105.7250487011,-2119.471888364,-2132.5127804021,-1951.641468769 -gdb_58561,CC(C)C1(O)CCC1C,2.21524,1.33914,1.12998,1.2342,88.01,-0.2514,0.0662,0.3176,1283.0475,0.22692,-389.492143,-389.481523,-389.480579,-389.526711,41.098,-2289.79289118,-2305.347584272,-2319.57446832,-2122.116838799 -gdb_58562,CC(C)C1(O)CCC1O,2.0873,1.44235,1.17737,2.7926,81.44,-0.2534,0.0688,0.3222,1216.0945,0.203247,-425.4186,-425.408081,-425.407137,-425.453278,40.039,-2107.3107639441,-2121.151102448,-2134.191994486,-1952.818675653 -gdb_58563,CC(C)C1(O)COC1C,2.11312,1.3767,1.2253,0.7073,81.2,-0.2463,0.067,0.3134,1216.4225,0.20318,-425.412232,-425.401864,-425.40092,-425.446815,39.308,-2103.3147866321,-2117.249878995,-2130.290771033,-1948.763084986 -gdb_58564,CC(O)C1(C)CCC1C,2.15722,1.35668,1.13003,1.3695,87.9,-0.252,0.0681,0.3201,1276.8497,0.227037,-389.489227,-389.478528,-389.477584,-389.524043,41.103,-2287.9630749361,-2303.468194817,-2317.695078865,-2120.442644787 -gdb_58565,CC(O)C1(C)CCC1O,2.23357,1.34604,1.16617,1.9989,81.16,-0.2464,0.0718,0.3182,1224.5279,0.203493,-425.413288,-425.402844,-425.4019,-425.447892,39.88,-2103.9774361361,-2117.8648378151,-2130.905729853,-1949.4389121791 -gdb_58566,CC(O)C1(C)COC1C,2.14741,1.39703,1.16309,2.3983,81.3,-0.2386,0.0623,0.3008,1224.369,0.20313,-425.414404,-425.403787,-425.402842,-425.450209,39.357,-2104.6777361801,-2118.4565788021,-2131.4968433311,-1950.8928505321 -gdb_58567,CC(O)C1(C)OCC1C,2.078,1.44527,1.18553,0.9543,80.96,-0.2354,0.0695,0.305,1217.3549,0.203091,-425.417845,-425.407217,-425.406272,-425.453164,39.556,-2106.8369946491,-2120.6089346721,-2133.649199201,-1952.7471396271 -gdb_58568,CC(O)C1(C)OCC1O,2.13225,1.50688,1.21372,2.3452,73.78,-0.2436,0.0553,0.2989,1151.8224,0.180083,-461.346557,-461.336553,-461.335609,-461.38099,37.724,-1925.7699002081,-1938.15567285,-1950.010572878,-1784.2390103121 -gdb_58569,CC(O)C1(O)CCC1C,2.09466,1.44388,1.18051,2.0401,81.17,-0.2514,0.0608,0.3122,1214.799,0.203861,-425.422975,-425.41278,-425.411836,-425.457267,39.441,-2110.0561158191,-2124.099767239,-2137.140659277,-1955.3218090541 -gdb_58570,CC(O)C1(O)CCC1O,2.14639,1.48978,1.21843,3.4384,73.73,-0.2479,0.053,0.301,1149.0356,0.180918,-461.352986,-461.343336,-461.342392,-461.38685,37.527,-1929.8041555691,-1942.412066397,-1954.266966425,-1787.916213052 -gdb_58571,CC(O)C1(O)COC1C,2.23138,1.40395,1.16685,2.2926,74.11,-0.2473,0.046,0.2933,1182.056,0.179689,-461.344669,-461.334505,-461.333561,-461.379742,37.865,-1924.5851632161,-1936.870534418,-1948.725434446,-1783.45587908 -gdb_58572,CC(C)C1(C)CCC=C1,2.26475,1.39534,1.19409,0.1207,93.3,-0.2346,0.0275,0.2621,1242.0761,0.2287,-352.378417,-352.368402,-352.367458,-352.412873,39.025,-2355.1046554091,-2371.0396189551,-2385.266503003,-2187.614345692 -gdb_58573,CC(C)C1(C)COC=N1,2.68414,1.26944,1.15621,1.3262,81.84,-0.2464,0.0245,0.2708,1208.1557,0.193729,-404.375146,-404.365555,-404.364611,-404.409359,36.293,-2068.114669277,-2081.6487833891,-2094.096679422,-1919.9641869401 -gdb_58574,CC(C)C1(C)OCC=C1,2.57072,1.29074,1.1809,1.3473,87.21,-0.2288,0.0181,0.2468,1226.566,0.204051,-388.306,-388.296054,-388.29511,-388.340546,37.836,-2173.329103307,-2187.5296319771,-2200.570524015,-2019.0102075001 -gdb_58575,CC(C)C1(O)CCC=C1,2.79216,1.23707,1.08933,1.5861,86.91,-0.2474,0.0148,0.2622,1260.4672,0.205017,-388.311085,-388.301262,-388.300317,-388.345252,37.979,-2176.519986572,-2190.7976988491,-2203.837963378,-2021.9632648541 -gdb_58576,CC(O)C1(C)CCC=C1,2.2861,1.45758,1.24036,1.3731,86.46,-0.2407,0.0172,0.2579,1177.1211,0.205281,-388.30971,-388.300051,-388.299106,-388.343536,37.717,-2175.657161697,-2190.03778545,-2203.078049979,-2020.88645941 -gdb_58577,CC(O)C1(C)COC=N1,2.5536,1.43851,1.24183,1.1546,74.67,-0.253,0.0157,0.2687,1111.6752,0.170717,-440.306277,-440.29716,-440.296216,-440.339862,34.663,-1888.5655191071,-1900.6193394881,-1911.881243511,-1753.135899218 -gdb_58578,CC(O)C1(C)OCC=C1,2.65506,1.2976,1.18906,0.7568,79.89,-0.2265,0.0191,0.2456,1177.3772,0.180513,-424.233517,-424.223812,-424.222868,-424.267718,36.681,-1991.5121356111,-2004.0861609531,-2015.941060981,-1850.091687299 -gdb_58579,CC(O)C1(O)CCC=C1,2.37295,1.44615,1.25437,2.2641,79.35,-0.2477,0.0065,0.2542,1134.9103,0.181636,-424.239662,-424.230234,-424.22929,-424.273329,36.586,-1995.3681784161,-2008.116023751,-2019.970923779,-1853.612640298 -gdb_58580,CC(C)C1(CCCC1)C,2.64849,1.16006,1.02888,0.0907,94.46,-0.2934,0.0701,0.3635,1374.672,0.252767,-353.584762,-353.574339,-353.573395,-353.619628,40.526,-2484.2453801001,-2501.7014254621,-2517.11430152,-2303.641387301 -gdb_58581,CC(C)C1(C)CCCO1,2.31542,1.37995,1.19233,1.3026,87.77,-0.241,0.0752,0.3162,1241.6183,0.228662,-389.513571,-389.503532,-389.502588,-389.547974,38.932,-2303.2391540321,-2319.1584298531,-2333.385313901,-2135.4595626661 -gdb_58582,CC(C)C1(C)CCOC1,2.68311,1.17294,1.05639,1.5041,87.43,-0.2445,0.0728,0.3174,1317.9499,0.228808,-389.505806,-389.495645,-389.494701,-389.540725,38.803,-2298.3665466471,-2314.2092663701,-2328.436150418,-2130.9107499251 -gdb_58583,CC(C)C1(C)COCO1,2.3428,1.44799,1.21686,1.2291,80.58,-0.2524,0.0774,0.3298,1181.2786,0.204794,-425.437509,-425.427639,-425.426694,-425.471942,37.236,-2119.176331625,-2133.4239234701,-2146.464187999,-1964.5305036291 -gdb_58584,CC(C)C1(OCCO1)C,2.41687,1.42268,1.23489,0.9129,80.94,-0.246,0.0801,0.3261,1183.3155,0.204333,-425.444416,-425.434468,-425.433524,-425.478905,37.575,-2123.5105362881,-2137.709182431,-2150.750074469,-1968.8998487961 -gdb_58585,CC(C)C1(CCCC1)O,2.72548,1.18988,1.05021,1.5143,87.77,-0.2542,0.0601,0.3142,1321.779,0.228603,-389.516943,-389.506704,-389.50576,-389.551728,39.588,-2305.3551143801,-2321.1488884011,-2335.375772449,-2137.8152314521 -gdb_58586,CC(C)C1(O)CCOC1,2.64385,1.23844,1.1152,1.3761,80.42,-0.2463,0.0728,0.3191,1246.2799,0.205427,-425.435673,-425.425866,-425.424922,-425.470477,37.411,-2118.0242251011,-2132.311350013,-2145.352242051,-1963.611202944 -gdb_58587,CC(O)C1(C)CCCC1,2.21098,1.26362,1.23599,1.3658,87.18,-0.2581,0.0659,0.3239,1256.9021,0.229092,-389.512134,-389.501885,-389.500941,-389.547211,39.416,-2302.3374235991,-2318.12492253,-2332.351806578,-2134.980773299 -gdb_58588,CC(O)C1(C)CCCO1,2.50534,1.35266,1.19018,1.6256,80.77,-0.2471,0.0747,0.3218,1199.7224,0.205378,-425.4456,-425.43593,-425.434986,-425.479713,37.447,-2124.2535069441,-2138.626600589,-2151.667492627,-1969.406876068 -gdb_58589,CC(O)C1(C)CCOC1,2.20526,1.516,1.24509,2.1867,80.31,-0.2535,0.0728,0.3263,1162.6327,0.205922,-425.436069,-425.426482,-425.425538,-425.470058,37.082,-2118.272718665,-2132.6978955571,-2145.738787595,-1963.3482766731 -gdb_58590,CC(O)C1(C)COCO1,2.4479,1.43566,1.23522,2.0368,73.61,-0.26,0.0769,0.3369,1136.0098,0.181489,-461.367898,-461.358408,-461.357464,-461.401982,35.801,-1939.1615697771,-1951.8698820451,-1963.724782073,-1797.4116792401 -gdb_58591,CC(O)C1(C)OCCO1,2.4424,1.44218,1.26934,2.5154,73.72,-0.2456,0.0766,0.3222,1125.8959,0.18103,-461.372749,-461.363168,-461.362224,-461.406901,36.124,-1942.2056159361,-1954.856824885,-1966.7117249131,-1800.498396011 -gdb_58592,CC(O)C1(O)CCCC1,2.77079,1.20121,1.06998,2.1677,80.63,-0.253,0.0595,0.3125,1265.9449,0.205784,-425.447718,-425.438092,-425.437148,-425.481987,37.641,-2125.5825710061,-2139.983275047,-2153.024167085,-1970.8338315341 -gdb_58593,CC(O)C1(O)CCOC1,2.67877,1.27377,1.14864,1.4954,73.65,-0.2424,0.0691,0.3115,1184.4004,0.181753,-461.364561,-461.354983,-461.354039,-461.398741,36.344,-1937.0675722441,-1949.7206637201,-1961.5755637481,-1795.377922571 -gdb_58594,CC(C)C1(CC1)CC#C,2.64141,1.04951,0.97263,0.6855,90.97,-0.2556,0.0555,0.3111,1387.2194,0.203145,-351.117649,-351.107174,-351.10623,-351.152793,39.828,-2191.813008411,-2205.6822123291,-2218.723104367,-2038.125386658 -gdb_58595,CC(C)C1(CC#C)CO1,2.34321,1.28601,0.97258,1.2522,83.08,-0.2565,0.0461,0.3026,1293.3946,0.179121,-387.041942,-387.031726,-387.030782,-387.077224,38.134,-2007.9729516991,-2020.2269474511,-2032.081847479,-1867.4868642881 -gdb_58596,CC(C)C1(CC1)CC#N,2.07665,1.23631,1.04462,3.8433,85.51,-0.2876,0.0326,0.3203,1307.7633,0.193018,-367.224589,-367.214545,-367.213601,-367.259743,37.626,-2110.314649527,-2123.5651295711,-2136.013025604,-1963.0106768311 -gdb_58597,CC(C)C1(CC#N)CN1,2.11859,1.23151,1.04734,3.593,81.83,-0.2589,0.0328,0.2917,1287.3596,0.181759,-383.267285,-383.257372,-383.256428,-383.302459,36.712,-1988.5026024471,-2000.9461059171,-2012.801005945,-1847.5885538981 -gdb_58598,CC(C)C1(CC#N)CO1,2.17483,1.22819,1.04497,2.3499,78.36,-0.2818,0.0258,0.3076,1270.6734,0.169084,-403.15079,-403.140987,-403.140043,-403.186093,35.905,-1927.671879987,-1939.2958567031,-1950.557760726,-1793.5763442321 -gdb_58599,CC(O)C1(CC#C)CC1,2.1586,1.28088,1.02977,1.2548,83.89,-0.2563,0.0514,0.3077,1277.6399,0.179606,-387.044043,-387.033828,-387.032884,-387.079131,38.58,-2009.291348108,-2021.5459713691,-2033.400871397,-1868.683523951 -gdb_58600,CC(O)C1(CC#C)CN1,2.14116,1.26366,1.05991,2.1534,80.16,-0.2447,0.0537,0.2984,1259.208,0.168406,-403.084326,-403.074291,-403.073347,-403.119213,37.673,-1885.965121811,-1897.4435164391,-1908.705420462,-1751.608542312 -gdb_58601,CC(O)C1(CC#C)CO1,2.27182,1.29419,1.024,1.3046,76.01,-0.2636,0.0413,0.3049,1234.4653,0.156237,-422.972418,-422.962736,-422.961792,-423.007098,36.358,-1828.0127831341,-1838.8241356951,-1849.493043713,-1700.263873405 -gdb_58602,CC(O)C1(CC#N)CC1,2.16808,1.28758,1.0338,3.3914,78.9,-0.2711,0.0322,0.3033,1249.7913,0.16936,-403.153027,-403.143174,-403.14223,-403.187957,36.473,-1929.0756176201,-1940.668218886,-1951.930122909,-1794.746021008 -gdb_58603,CC(O)C1(CC#N)CN1,2.16026,1.27223,1.06029,5.397,75.14,-0.2619,0.0346,0.2965,1231.9401,0.158191,-419.193192,-419.183505,-419.182561,-419.228142,35.529,-1805.6753452611,-1816.4829327681,-1827.151840786,-1677.735672796 -gdb_58604,CC(O)C1(CC#N)CO1,2.28159,1.2916,1.02543,2.7754,71.24,-0.2789,0.0206,0.2995,1210.7849,0.145732,-439.079349,-439.069957,-439.069013,-439.114063,34.421,-1746.5087766691,-1756.6129265871,-1766.6888386,-1625.1585762131 -gdb_58605,CN(C)C1(CC1)CC#N,2.09616,1.31973,1.1076,4.2649,82.72,-0.2142,0.0369,0.2511,1243.6843,0.180955,-383.254259,-383.244194,-383.24325,-383.289605,36.844,-1980.328670213,-1992.6767923151,-2004.531692343,-1839.522553212 -gdb_58606,CC(C)C1(CC1)C(=O)C,2.18442,1.36851,1.06424,2.7865,85.69,-0.2394,-0.0082,0.2312,1276.0616,0.203408,-388.308191,-388.297859,-388.296915,-388.343209,39.11,-2174.7039755261,-2188.6622857221,-2201.70317776,-2020.6812639671 -gdb_58607,CC(C)C1(CC1)C(=O)N,1.85753,1.48756,1.2893,3.2814,81.9,-0.239,0.0284,0.2674,1188.7961,0.192718,-404.379394,-404.369,-404.368056,-404.415102,38.877,-2070.7803275091,-2083.8105518941,-2096.258447927,-1923.5679711271 -gdb_58608,CC(C)C1(CN1)C(C)=O,2.29046,1.36543,1.07777,2.438,82.08,-0.2346,-0.0117,0.223,1253.3817,0.191803,-404.351025,-404.34066,-404.339716,-404.386298,38.389,-2052.978524688,-2066.0269468341,-2078.474842867,-1905.4932018911 -gdb_58609,CC(C)C1(CN1)C(N)=O,2.29187,1.39474,1.10706,2.7444,78.39,-0.2353,0.0303,0.2656,1209.8292,0.182027,-420.42697,-420.417031,-420.416086,-420.461602,37.555,-1952.030524349,-1964.4570850761,-1976.3113575951,-1810.5203422501 -gdb_58610,CC(C)C1(CO1)C(C)=O,2.31705,1.37402,1.09835,1.5917,78.46,-0.2443,-0.022,0.2223,1228.104,0.17889,-424.234467,-424.224121,-424.223176,-424.269846,37.723,-1992.1082691611,-2004.2800612341,-2016.1343337531,-1851.427026451 -gdb_58611,CC(C)C1(CO1)C(N)=O,2.32768,1.40399,1.12195,2.0512,74.7,-0.2447,0.0193,0.2639,1186.9766,0.169119,-440.309617,-440.299694,-440.29875,-440.344324,36.977,-1890.6613991671,-1902.209447294,-1913.471351317,-1755.935844376 -gdb_58612,CC([NH3+])C1(CC1)C([O-])=O,2.04118,1.56347,1.20971,6.0381,74.93,-0.2499,0.0286,0.2784,1138.4502,0.171157,-440.317664,-440.308515,-440.307571,-440.351278,35.086,-1895.7109640901,-1907.7447041831,-1919.0066082061,-1760.2995419621 -gdb_58613,CC([NH3+])C1(CN1)C([O-])=O,1.27314,1.04048,0.71505,1.4233,75.98,-0.2225,0.0295,0.2519,1705.7874,0.150749,-456.349645,-456.33541,-456.334466,-456.394931,42.892,-1767.1751580751,-1775.1282071411,-1785.7971151591,-1645.4653949621 -gdb_58614,CC([NH3+])C1(CO1)C([O-])=O,2.3851,1.53188,1.07594,13.6173,70.22,-0.185,-0.0167,0.1684,1130.0996,0.146336,-476.169378,-476.160297,-476.159353,-476.203216,33.859,-1666.3269316671,-1676.6256093751,-1686.7015213881,-1544.1710096551 -gdb_58615,CC(O)C1(CC1)C(C)=O,2.22832,1.38249,1.07185,2.1676,78.81,-0.2422,-0.0115,0.2307,1224.7006,0.179645,-424.236122,-424.225922,-424.224978,-424.27104,38.036,-1993.1467965561,-2005.4102049431,-2017.265104971,-1852.1762721971 -gdb_58616,CC(O)C1(CC1)C(N)=O,2.30472,1.42237,1.06248,2.7253,75.25,-0.2455,0.0265,0.2719,1191.5103,0.169534,-440.307786,-440.297887,-440.296943,-440.342381,37.484,-1889.5124301881,-1901.0755385311,-1912.337442554,-1754.716594389 -gdb_58617,CC(O)C1(CN1)C(C)=O,2.11497,1.50444,1.16455,3.0792,75.21,-0.2473,-0.0293,0.2181,1168.7469,0.168804,-440.281551,-440.271703,-440.270759,-440.316138,36.64,-1873.049731573,-1884.644842875,-1895.906746898,-1738.2488757021 -gdb_58618,CC(O)C1(CN1)C(N)=O,2.3458,1.46927,1.0978,2.0896,71.54,-0.2369,0.0277,0.2646,1152.0196,0.158719,-456.356944,-456.347258,-456.346314,-456.391203,36.276,-1771.7553462661,-1782.562933773,-1793.231841791,-1643.1260414101 -gdb_58619,CC(O)C1(CO1)C(C)=O,2.35661,1.42495,1.09001,2.002,71.33,-0.2507,-0.0292,0.2215,1174.7291,0.155629,-460.163047,-460.153088,-460.152144,-460.197971,36.257,-1810.9583435321,-1821.595248591,-1832.264156609,-1683.106522327 -gdb_58620,CC(O)C1(CO1)C(N)=O,2.36932,1.45639,1.11383,3.0036,67.61,-0.2516,0.012,0.2636,1133.604,0.145787,-476.23798,-476.228421,-476.227476,-476.272231,35.571,-1709.3753040851,-1719.374032491,-1729.449316995,-1587.47854329 -gdb_58621,C[NH+](C)C1(CC1)C([O-])=O,2.26761,1.43983,1.16435,5.1553,75.02,-0.2347,0.0222,0.2569,1161.7101,0.169777,-440.297489,-440.287982,-440.287038,-440.332757,35.273,-1883.0509700151,-1894.8600618861,-1906.121965909,-1748.6774477731 -gdb_58622,CC(C)C1(CC1)C(C)C,2.16531,1.16687,1.09064,0.2326,94.92,-0.2597,0.0784,0.3381,1392.7985,0.25049,-353.554388,-353.543396,-353.542452,-353.589461,42.85,-2465.1854217341,-2482.2844144751,-2497.697290533,-2284.711323298 -gdb_58623,CC(C)C1(CC1)C(C)O,2.21902,1.19475,1.07555,1.4379,87.93,-0.2623,0.0668,0.3291,1343.0426,0.226651,-389.483051,-389.472142,-389.471198,-389.518514,41.795,-2284.0875793521,-2299.4609223431,-2313.687806391,-2116.9731475261 -gdb_58624,CC(C)C1(CO1)C(C)C,2.24966,1.18677,1.11003,1.6289,87.75,-0.2562,0.0778,0.334,1344.4681,0.226362,-389.484948,-389.474032,-389.473088,-389.520441,41.262,-2285.277963925,-2300.6469143531,-2314.873798401,-2118.1823573691 -gdb_58625,CC(C)C1(CO1)C(C)O,2.30113,1.22291,1.10898,1.7629,80.69,-0.2592,0.0816,0.3407,1291.9172,0.20305,-425.41357,-425.402968,-425.402024,-425.448924,39.847,-2104.1543936741,-2117.9426489311,-2130.983540969,-1950.086501467 -gdb_58626,CC(O)C1(CC1)C(C)O,2.24318,1.2904,1.03502,0.6317,81.02,-0.2619,0.0672,0.3291,1285.9052,0.203293,-425.411868,-425.401283,-425.400339,-425.446835,40.528,-2103.0863733561,-2116.8852962661,-2129.926188304,-1948.7756351661 -gdb_58627,CC(O)C1(CN1)C(C)O,2.29638,1.23295,1.1056,2.9189,77.44,-0.2472,0.0636,0.3108,1263.9288,0.192726,-441.455857,-441.445587,-441.444643,-441.490698,39.109,-1982.085695413,-1995.1931034051,-2007.640999438,-1834.073265056 -gdb_58628,CC(O)C1(CO1)C(C)O,2.39513,1.36655,1.05076,1.4667,73.69,-0.2596,0.0694,0.329,1224.9897,0.180097,-461.341048,-461.331026,-461.330082,-461.375664,38.115,-1922.3129531271,-1934.6874306071,-1946.5423306351,-1780.896897378 -gdb_58629,CC(C)C1(CC1)C2CC2,2.0954,1.35144,1.1233,0.1217,91.76,-0.2507,0.0868,0.3375,1295.2814,0.228312,-352.336389,-352.326362,-352.325418,-352.370915,39.149,-2328.731707157,-2344.6591405951,-2358.886024643,-2161.2853230701 -gdb_58630,CC(C)C1(CC1)C1OC1,2.07888,1.41527,1.1436,1.6828,85,-0.2591,0.0823,0.3413,1241.9602,0.204214,-388.259245,-388.249329,-388.248385,-388.294351,37.464,-2143.9899200121,-2158.2092739521,-2171.25016599,-1990.0224292451 -gdb_58631,CC(C)C1(CC1)N2CC2,2.52479,1.35477,1.05089,0.8522,88.76,-0.2193,0.0852,0.3045,1273.7723,0.216305,-368.366851,-368.357058,-368.356114,-368.401191,38.275,-2199.2427149711,-2214.4278052621,-2228.061693305,-2038.0569881771 -gdb_58632,CC(C)C1(CN1)C1CN1,2.58573,1.20734,1.06464,2.7062,84.77,-0.2319,0.0686,0.3005,1289.0857,0.20618,-384.420032,-384.410321,-384.409377,-384.454568,37.092,-2084.010099756,-2098.3574655321,-2111.39835757,-1929.3247386931 -gdb_58633,CC(C)C1(CN1)C1CO1,2.45851,1.27164,1.07514,2.3044,81.52,-0.2399,0.0715,0.3115,1259.4173,0.193253,-404.300197,-404.290541,-404.289597,-404.334822,36.396,-2021.0834972361,-2034.5768232631,-2047.024719296,-1873.191548607 -gdb_58634,CC(C)C1(CO1)C1CC1,2.56849,1.30293,1.00745,1.7133,84.59,-0.2551,0.0814,0.3365,1292.6848,0.20422,-388.26178,-388.25193,-388.250986,-388.296592,37.52,-2145.580655327,-2159.8414248611,-2172.882316899,-1991.428676914 -gdb_58635,CC(C)C1(CO1)C1CN1,2.61877,1.24001,1.06575,2.0953,81.15,-0.2427,0.0817,0.3243,1264.9894,0.193178,-404.304679,-404.294939,-404.293995,-404.339475,36.489,-2023.8959925741,-2037.3366078451,-2049.784503878,-1876.1113479841 -gdb_58636,CC(C)C1(CO1)C1CO1,2.48903,1.32287,1.06463,2.4275,77.89,-0.2559,0.0829,0.3388,1235.8485,0.180202,-424.184677,-424.174971,-424.174027,-424.220083,35.773,-1960.8645960511,-1973.4379938841,-1985.2928939121,-1820.200296084 -gdb_58637,CC(O)C1(CC1)C1CC1,2.50326,1.32063,1.02572,1.3279,84.75,-0.2533,0.0744,0.3277,1275.5082,0.204532,-388.261002,-388.251131,-388.250186,-388.29586,38.073,-2145.0924533251,-2159.34004517,-2172.380309699,-1990.969340326 -gdb_58638,CC(O)C1(CC1)C1CN1,2.54623,1.3297,1.04157,2.548,81.53,-0.2339,0.068,0.3019,1242.6249,0.193278,-404.300235,-404.29051,-404.289565,-404.334974,37.064,-2021.1073425781,-2034.557370484,-2047.004639008,-1873.286929975 -gdb_58639,CC(O)C1(CC1)C1CO1,2.60168,1.32993,1.03371,1.3497,77.6,-0.2625,0.0716,0.334,1224.7055,0.180686,-424.18686,-424.17724,-424.176296,-424.221487,36.241,-1962.2344481981,-1974.861811805,-1986.716711833,-1821.0813187201 -gdb_58640,CC(O)C1(CC1)N1CC1,2.5554,1.30809,1.08181,0.9947,82.02,-0.2216,0.0717,0.2933,1231.9299,0.192563,-404.297205,-404.287539,-404.286595,-404.331423,37.201,-2019.2059903081,-2032.693041245,-2045.140937278,-1871.058645516 -gdb_58641,CC(O)C1(CN1)C1CC1,2.59877,1.35983,1.03474,2.551,81.5,-0.2336,0.0654,0.299,1233.3547,0.193682,-404.308951,-404.299315,-404.298371,-404.343196,36.915,-2026.576711022,-2040.082587229,-2052.530483262,-1878.446308973 -gdb_58642,CC(O)C1(CN1)C1CN1,2.63902,1.23342,1.05991,3.4196,77.86,-0.2347,0.0622,0.2969,1241.2623,0.182594,-420.346286,-420.3368,-420.335856,-420.380609,35.935,-1901.4005881931,-1914.1114104971,-1925.966310525,-1759.696505813 -gdb_58643,CC(O)C1(CN1)C1CO1,2.25975,1.50105,1.11357,1.6434,74.58,-0.2487,0.0708,0.3195,1164.9563,0.170278,-440.228568,-440.219431,-440.218487,-440.262813,34.6,-1839.802422226,-1851.843692427,-1863.10559645,-1704.786958277 -gdb_58644,CC(O)C1(CO1)C1CC1,2.15291,1.37744,1.14012,3.1882,77.44,-0.2516,0.0687,0.3202,1210.6505,0.180402,-424.186553,-424.176799,-424.175855,-424.221565,36.482,-1962.0418029351,-1974.5850803361,-1986.439980364,-1821.130264422 -gdb_58645,CC(O)C1(CO1)C1CN1,2.6682,1.39436,1.05974,1.2127,73.88,-0.2491,0.0693,0.3184,1176.7865,0.170206,-440.233725,-440.224557,-440.223613,-440.267535,34.817,-1843.0384861391,-1855.060303561,-1866.322207584,-1707.750055775 -gdb_58646,CC(O)C1(CO1)C1CO1,2.62916,1.42885,1.06487,2.1313,70.72,-0.2624,0.0756,0.338,1155.809,0.157111,-460.113774,-460.104611,-460.103667,-460.147857,34.16,-1780.0390925751,-1791.175494798,-1801.844402816,-1651.659536301 -gdb_58647,CC(C)C1(CC1C)C#C,1.79605,1.45427,1.12627,0.8528,92.48,-0.2363,0.0561,0.2924,1286.9944,0.202567,-351.123233,-351.112466,-351.111522,-351.158251,40.71,-2195.3170186671,-2209.0029899571,-2222.043881995,-2041.5503307801 -gdb_58648,CC(C)C1(CC1C)C#N,1.81686,1.45477,1.13529,4.2395,86.89,-0.2764,0.0384,0.3148,1261.0094,0.192515,-367.232507,-367.222129,-367.221184,-367.267357,38.456,-2115.2832657891,-2128.3241578271,-2140.771426351,-1967.7885303571 -gdb_58649,CC(C)C1(CC1O)C#C,1.7999,1.51153,1.14953,1.7361,85.18,-0.24,0.0493,0.2893,1225.0099,0.178887,-387.0463,-387.035806,-387.034862,-387.081114,39.486,-2010.707635921,-2022.7871841711,-2034.642084199,-1869.9278742981 -gdb_58650,CC(C)C1(CC1O)C#N,1.81833,1.51593,1.15929,4.5346,79.75,-0.278,0.0318,0.3098,1198.554,0.168781,-403.154814,-403.144702,-403.143758,-403.189443,37.258,-1930.1969762031,-1941.6270526381,-1952.888956661,-1795.6784993821 -gdb_58651,CC(C)C1(CN1C)C#C,1.83169,1.49683,1.15939,1.4686,89.34,-0.2286,0.044,0.2726,1245.2513,0.190694,-367.151967,-367.141412,-367.140468,-367.186733,39.708,-2064.7436909291,-2077.6735138741,-2090.121409907,-1917.1962447411 -gdb_58652,CC(C)C1(CN1C)C#N,1.85596,1.49529,1.16892,4.7884,83.76,-0.2506,0.0252,0.2758,1219.7612,0.180437,-383.260043,-383.249799,-383.248855,-383.29475,37.621,-1983.958182269,-1996.1939802601,-2008.048880288,-1842.7510870171 -gdb_58653,CC(C)C1(NC1C)C#C,1.8203,1.46363,1.12394,1.0427,89.22,-0.2358,0.0383,0.2741,1269.056,0.191235,-367.167856,-367.157201,-367.156257,-367.202936,39.845,-2074.71418143,-2087.581253475,-2100.029149508,-1927.3637730681 -gdb_58654,CC(C)C1(NC1C)C#N,1.84182,1.46386,1.13355,3.1175,83.77,-0.2659,0.0186,0.2845,1243.0615,0.180964,-383.275264,-383.264935,-383.263991,-383.310288,37.719,-1993.509496758,-2005.691956484,-2017.546856512,-1852.501321859 -gdb_58655,CC(C)C1(OC1C)C#C,1.85143,1.46288,1.12572,1.7531,85.23,-0.2571,0.0276,0.2847,1252.6633,0.178166,-387.049481,-387.038842,-387.037898,-387.084759,39.211,-2012.7037420501,-2024.692301495,-2036.547201523,-1872.2151446031 -gdb_58656,CC(C)C1(OC1C)C#N,1.87581,1.46172,1.13492,4.1842,79.86,-0.2915,0.0076,0.2991,1227.0558,0.167929,-403.155588,-403.145294,-403.14435,-403.190758,37.119,-1930.6826681691,-1941.998537966,-1953.260441989,-1796.503673717 -gdb_58657,CC(N)C1(CN1C)C#N,1.88815,1.52541,1.18449,4.6129,80.48,-0.2481,0.0235,0.2716,1186.0644,0.169612,-399.30458,-399.294431,-399.293487,-399.339247,37.127,-1863.301379258,-1874.707610351,-1885.969514374,-1728.446557613 -gdb_58658,CC(N)C1(NC1C)C#N,1.86879,1.48203,1.14635,2.6401,80.39,-0.2473,0.0154,0.2627,1212.9146,0.170168,-399.318682,-399.308446,-399.307502,-399.353765,37.218,-1872.150511176,-1883.502148986,-1894.764053009,-1737.556733275 -gdb_58659,CC(N)C1(OC1C)C#N,1.90668,1.47129,1.14733,3.8219,76.46,-0.254,0.0059,0.2599,1198.7253,0.157119,-419.198586,-419.188386,-419.187441,-419.233744,36.65,-1809.060128807,-1819.545804197,-1830.214084706,-1681.250978214 -gdb_58660,CC(O)C1(CC1C)C#C,1.85241,1.47301,1.14549,1.2217,85.56,-0.2452,0.0434,0.2886,1233.8834,0.179116,-387.050476,-387.039959,-387.039015,-387.085533,39.358,-2013.3281135051,-2025.393229048,-2037.248129076,-1872.700836569 -gdb_58661,CC(O)C1(CC1C)C#N,1.86834,1.48536,1.14742,3.3639,80.01,-0.2768,0.0264,0.3032,1209.231,0.169013,-403.15859,-403.148445,-403.1475,-403.19347,37.172,-1932.5664501871,-1943.975818825,-1955.237095339,-1798.205478125 -gdb_58662,CC(O)C1(CC1N)C#N,1.87181,1.51365,1.15053,3.3943,76.77,-0.2428,0.024,0.2668,1177.7662,0.158163,-419.202331,-419.192326,-419.191382,-419.23714,36.756,-1811.4101500121,-1822.018189657,-1832.687097675,-1683.381998778 -gdb_58663,CC(O)C1(CC1O)C#C,1.87466,1.58105,1.15704,1.8929,77.96,-0.2435,0.0354,0.2789,1163.2187,0.156266,-422.976166,-422.966332,-422.965388,-423.010362,37.435,-1830.364686866,-1841.0806580591,-1851.749566077,-1702.3120627811 -gdb_58664,CC(O)C1(CC1O)C#N,1.89151,1.5964,1.15647,2.0596,72.67,-0.2761,0.0175,0.2935,1139.1098,0.146072,-439.083698,-439.07424,-439.073296,-439.117712,35.247,-1749.2378133101,-1759.3005476341,-1769.376459647,-1627.4483565541 -gdb_58665,CC(O)C1(CN1C)C#C,1.89147,1.52221,1.18135,1.3018,82.41,-0.2349,0.0349,0.2698,1190.4355,0.167289,-403.079396,-403.069112,-403.068168,-403.114105,38.325,-1882.871502441,-1894.193647328,-1905.455551351,-1748.40322634 -gdb_58666,CC(O)C1(CN1C)C#N,1.91111,1.53119,1.18376,3.905,76.88,-0.2549,0.0171,0.272,1166.5857,0.156947,-419.186278,-419.176291,-419.175346,-419.220929,36.311,-1801.3367480351,-1811.956082842,-1822.624363351,-1673.209450379 -gdb_58667,CC(O)C1(NC1C)C#C,1.87878,1.46808,1.13825,1.8792,82.34,-0.2411,0.028,0.2691,1220.6275,0.167721,-403.093872,-403.083442,-403.082497,-403.128964,38.566,-1891.955322725,-1903.185851298,-1914.447127812,-1757.727382571 -gdb_58668,CC(O)C1(NC1C)C#N,1.89656,1.47365,1.14444,2.2355,76.89,-0.2681,0.0097,0.2778,1196.0403,0.157399,-419.20023,-419.190138,-419.189194,-419.235298,36.464,-1810.091753603,-1820.6451999651,-1831.314107983,-1682.2261272 -gdb_58669,CC(O)C1(OC1C)C#C,1.91672,1.4627,1.13738,0.9838,78.4,-0.2597,0.0185,0.2781,1205.5222,0.154744,-422.974918,-422.964579,-422.963635,-423.009989,37.87,-1829.5815556341,-1839.9806347821,-1850.6495428,-1702.0780019241 -gdb_58670,CC(O)C1(OC1C)C#N,1.94002,1.46439,1.14472,2.9509,73.03,-0.2833,0.0003,0.2835,1181.0118,0.144426,-439.07993,-439.06992,-439.068976,-439.114844,35.847,-1746.8733593981,-1756.589708754,-1766.665620767,-1625.648660742 -gdb_58671,CC1CC1(C#N)N(C)C,2.13819,1.36385,1.16834,3.4844,83.94,-0.2341,0.0323,0.2665,1224.4319,0.180619,-383.265624,-383.255349,-383.254404,-383.300372,37.577,-1987.460309998,-1999.6766552101,-2011.530927729,-1846.2789426151 -gdb_58672,CN(C)C1(CC1N)C#N,1.87618,1.5775,1.20872,4.2242,80.6,-0.2306,0.0302,0.2608,1163.671,0.17021,-399.306837,-399.296888,-399.295944,-399.341075,36.899,-1864.717667071,-1876.2493999641,-1887.511303987,-1729.593644065 -gdb_58673,CN(C)C1(CC1O)C#N,1.87233,1.5984,1.2156,3.355,76.87,-0.2486,0.0214,0.2701,1138.7025,0.15773,-419.187524,-419.17791,-419.176966,-419.221527,35.714,-1802.118624249,-1812.9720199131,-1823.640927931,-1673.584700761 -gdb_58674,CC(C)C1(CC1C)C=O,1.98451,1.36147,1.13846,3.0294,86.99,-0.2435,-0.0146,0.2289,1269.6004,0.203258,-388.304723,-388.29424,-388.293296,-388.339517,39.154,-2172.5277743141,-2186.3913306511,-2199.432222689,-2018.3645007391 -gdb_58675,CC(C)C1(CC1O)C=O,1.76678,1.51801,1.1101,2.5521,79.42,-0.2465,-0.0227,0.2238,1235.0346,0.179208,-424.226656,-424.216259,-424.215315,-424.261656,38.126,-1987.2067963621,-1999.3465854761,-2011.201485504,-1846.2877277411 -gdb_58676,CC(C)C1(CN1C)C=O,2.02192,1.39832,1.1623,3.0015,83.51,-0.2368,-0.0228,0.214,1232.1422,0.191219,-404.334471,-404.324082,-404.323138,-404.369214,38.372,-2042.590740702,-2055.624102632,-2068.071998665,-1894.7728381351 -gdb_58677,CC(C)C1(NC1C)C=O,1.74059,1.52795,1.08109,2.3259,83.48,-0.254,-0.0323,0.2217,1275.4368,0.191815,-404.349101,-404.33863,-404.337686,-404.38421,38.326,-2051.7711973721,-2064.7531035641,-2077.200999597,-1904.182963099 -gdb_58678,CC(C)C1(OC1C)C=O,2.02229,1.37817,1.14157,2.5511,79.75,-0.2518,-0.035,0.2168,1234.036,0.178798,-424.229847,-424.219465,-424.218521,-424.264821,37.812,-1989.2091775811,-2001.3583793301,-2013.2132793581,-1848.273793726 -gdb_58679,CC(O)C1(CC1C)C=O,2.05268,1.37387,1.18192,3.2436,80.15,-0.2537,-0.027,0.2267,1210.857,0.180167,-424.234576,-424.224541,-424.223596,-424.269151,37.394,-1992.1766676421,-2004.5436150141,-2016.397887533,-1850.9909076961 -gdb_58680,CC(O)C1(CC1O)C=O,2.06987,1.47077,1.23252,1.9055,72.75,-0.2587,-0.0328,0.2259,1127.9832,0.157027,-460.158846,-460.149338,-460.148393,-460.192826,35.673,-1808.3221782231,-1819.2420898411,-1829.91037035,-1679.8779885221 -gdb_58681,CC(O)C1(CN1C)C=O,2.095,1.41376,1.21027,2.933,76.52,-0.2441,-0.0353,0.2088,1171.71,0.168174,-440.263588,-440.253645,-440.252701,-440.29814,36.613,-1861.7777874061,-1873.313285353,-1884.575189376,-1726.9549687201 -gdb_58682,CC(O)C1(NC1C)C=O,2.08844,1.37424,1.17105,2.8853,77.49,-0.2546,-0.0403,0.2144,1196.6993,0.168772,-440.277134,-440.26726,-440.266316,-440.311619,36.521,-1870.27802432,-1881.8568203881,-1893.118724411,-1735.413162531 -gdb_58683,CC(O)C1(OC1C)C=O,2.11227,1.3782,1.16803,2.0989,73.02,-0.2565,-0.0479,0.2086,1182.1511,0.155688,-460.158038,-460.148133,-460.147189,-460.19267,36.059,-1807.8151509511,-1818.485941496,-1829.154849514,-1679.7800971181 -gdb_58684,CN(C)C1(CC1O)C=O,2.04526,1.50045,1.2235,1.6354,76.92,-0.2202,-0.0228,0.1974,1143.0932,0.168366,-440.261024,-440.251258,-440.250313,-440.29507,36.429,-1860.1688543301,-1871.8154213701,-1883.076697884,-1725.02851609 -gdb_58685,CC(C)C1(CC1)NC=O,2.11874,1.29201,1.12619,3.3299,82.45,-0.2457,0.0301,0.2758,1258.6064,0.192803,-404.367393,-404.357271,-404.356327,-404.402464,37.818,-2063.2495920001,-2076.4504988331,-2088.898394866,-1915.6375123851 -gdb_58686,CC(C)C1(CC1)OC=O,2.15966,1.20419,1.00555,3.9506,79.87,-0.2711,0.0032,0.2743,1319.7772,0.179483,-424.23793,-424.227783,-424.226839,-424.273112,37.047,-1994.2813328281,-2006.5779991921,-2018.43289922,-1853.4764708451 -gdb_58687,CC(C)C1(CC1)CC=O,2.54266,1.03492,0.96818,2.6314,85.84,-0.2506,-0.0253,0.2253,1390.3434,0.203088,-388.29299,-388.282488,-388.281544,-388.329092,38.578,-2165.165211217,-2179.0168448831,-2192.057736921,-2011.8227194141 -gdb_58688,CC(C)C1(CC=O)CO1,3.10308,0.97557,0.86258,2.7954,78.84,-0.247,-0.0245,0.2225,1420.5903,0.179078,-424.219215,-424.209,-424.208056,-424.255025,36.956,-1982.5375018931,-1994.7914976451,-2006.646397673,-1842.1267155621 -gdb_58689,CC(O)C1(CC1)NC=O,2.19693,1.31363,1.11331,4.6367,75.65,-0.2458,0.0266,0.2723,1211.1337,0.169082,-440.294826,-440.284892,-440.283948,-440.329805,36.702,-1881.3799135481,-1892.921059076,-1904.182963099,-1746.8250412051 -gdb_58690,CC(O)C1(CC1)OC=N,2.41883,1.19312,0.96654,2.2936,77.3,-0.2549,0.0208,0.2757,1299.4115,0.168455,-440.265355,-440.255423,-440.254479,-440.30031,36.653,-1862.8865958091,-1874.4289963551,-1885.690900378,-1728.3166632501 -gdb_58691,CC(O)C1(CC1)OC=O,2.4525,1.17725,0.95765,3.5179,72.45,-0.2725,0.0023,0.2748,1282.1204,0.156191,-460.168209,-460.158453,-460.157509,-460.202899,35.686,-1814.1975449901,-1824.961834376,-1835.630742394,-1686.1988866791 -gdb_58692,CC(O)C1(CC=O)CC1,2.15797,1.27423,0.97167,2.6138,78.74,-0.2484,-0.0244,0.224,1293.1317,0.179612,-424.221651,-424.211461,-424.210517,-424.257364,37.356,-1984.0661138171,-1996.335797294,-2008.190697322,-1843.594459113 -gdb_58693,CC(O)C1(CC=O)CN1,2.17002,1.19415,0.97632,4.2509,75.27,-0.2392,-0.0198,0.2194,1304.3261,0.168277,-440.26197,-440.251862,-440.250918,-440.297973,36.507,-1860.7624778441,-1872.1944368061,-1883.456340829,-1726.850174717 -gdb_58694,CC(O)C1(CC=O)CO1,3.12805,1.01065,0.85379,1.4992,71.85,-0.2528,-0.0305,0.2223,1362.7539,0.15591,-460.148619,-460.138884,-460.13794,-460.183795,35.358,-1801.9046436801,-1812.6821107551,-1823.3510187731,-1674.210954743 -gdb_58695,CC(C)C1(CCC1)C#C,2.02908,1.38991,1.19562,0.5846,91.06,-0.2529,0.0542,0.3071,1243.8844,0.20379,-351.122046,-351.111879,-351.110935,-351.156475,39.001,-2194.5721654841,-2208.6346421741,-2221.675534212,-2040.4358747961 -gdb_58696,CC(C)C1(CCC1)C#N,1.92257,1.46334,1.20804,4.0201,85.69,-0.2994,0.0339,0.3332,1214.6267,0.193565,-367.230705,-367.220827,-367.219882,-367.26524,36.921,-2114.1524945711,-2127.5071411091,-2139.954409633,-1966.4600938041 -gdb_58697,CC(C)C1(CCN1)C#N,1.95397,1.49183,1.22811,4.7367,82.15,-0.2439,0.0228,0.2666,1183.4769,0.182118,-383.269244,-383.25949,-383.258546,-383.303526,36.309,-1989.7318925781,-2002.2751699791,-2014.130070007,-1848.2581060011 -gdb_58698,CC(C)C1(CCO1)C#C,1.91195,1.71992,1.13473,1.6276,84.12,-0.2516,0.0275,0.2791,1185.6612,0.179842,-387.042811,-387.03282,-387.031876,-387.077677,37.306,-2008.51825702,-2020.9134422971,-2032.768342325,-1867.7711258651 -gdb_58699,CC(C)C1(CCO1)C#N,1.91877,1.73163,1.14156,4.1328,78.75,-0.2748,0.0087,0.2834,1161.0491,0.169574,-403.150017,-403.140356,-403.139411,-403.184687,35.273,-1927.1868155301,-1938.8998985241,-1950.161175038,-1792.6940665781 -gdb_58700,CC(C)C1(COC1)C#C,1.93502,1.46148,1.19165,1.5426,83.65,-0.2511,0.0411,0.2922,1201.5843,0.180141,-387.03963,-387.029688,-387.028744,-387.07418,37.102,-2006.522150891,-2018.9480841091,-2030.802984137,-1865.5767268921 -gdb_58701,CC(C)C1(COC1)C#N,1.97725,1.45215,1.20234,3.1129,78.41,-0.2683,0.0215,0.2897,1176.529,0.169892,-403.147198,-403.13759,-403.136646,-403.181651,35.005,-1925.4178676591,-1937.1642086301,-1948.426112653,-1790.788949254 -gdb_58702,CC(N)C1(CCN1)C#N,1.88707,1.74997,1.13036,5.0385,78.86,-0.2379,0.0216,0.2596,1157.1196,0.171438,-399.312461,-399.302891,-399.301947,-399.346464,35.848,-1868.246777687,-1880.016336491,-1891.278240514,-1732.9752900661 -gdb_58703,CC(O)C1(CCC1)C#C,1.94003,1.49519,1.2124,1.2629,84.28,-0.2545,0.0427,0.2971,1187.0763,0.18039,-387.049763,-387.039912,-387.038968,-387.083977,37.676,-2012.880699588,-2025.363736125,-2037.218636153,-1871.724432565 -gdb_58704,CC(O)C1(CCC1)C#N,1.9671,1.49138,1.22067,3.2325,78.79,-0.2785,0.0259,0.3044,1163.5565,0.170086,-403.15831,-403.148736,-403.147792,-403.192566,35.623,-1932.390747667,-1944.158423944,-1955.420327967,-1797.638209989 -gdb_58705,CC(O)C1(CCN1)C#N,1.90653,1.74858,1.13848,4.2264,75.34,-0.2445,0.0154,0.2599,1134.762,0.158503,-419.194456,-419.184965,-419.184021,-419.228431,35.205,-1806.4685166371,-1817.3990959081,-1828.068003926,-1677.9170228971 -gdb_58706,CC(O)C1(CCO1)C#C,1.94143,1.77651,1.14839,1.2501,77.16,-0.2564,0.0186,0.2751,1131.736,0.15676,-422.973912,-422.964406,-422.963462,-423.008045,35.705,-1828.9502815801,-1839.8720757251,-1850.540983743,-1700.858124428 -gdb_58707,CC(O)C1(CCO1)C#N,1.93964,1.79146,1.15618,3.0805,71.93,-0.2794,-0.0008,0.2786,1107.4993,0.14641,-439.079766,-439.070571,-439.069626,-439.11377,33.734,-1746.7704479221,-1756.998217113,-1767.0735016171,-1624.974716076 -gdb_58708,CC(O)C1(CNC1)C#N,1.98495,1.50597,1.2243,2.5084,75.39,-0.2449,0.0212,0.2661,1138.3932,0.159057,-419.195511,-419.186141,-419.185197,-419.229486,34.662,-1807.1305386321,-1818.137046492,-1828.80595451,-1678.579044892 -gdb_58709,CC(O)C1(COC1)C#C,1.98289,1.48804,1.20367,2.209,76.75,-0.2531,0.0315,0.2847,1150.3196,0.156587,-422.967272,-422.957606,-422.956662,-423.001631,35.81,-1824.78362182,-1835.6050145251,-1846.273922543,-1696.833281702 -gdb_58710,CC(O)C1(COC1)C#N,2.01429,1.48361,1.21221,2.1715,71.54,-0.2699,0.0132,0.2831,1126.7523,0.14637,-439.073759,-439.064439,-439.063495,-439.107977,33.718,-1743.0010013591,-1753.150331925,-1763.226243938,-1621.3395564391 -gdb_58711,CN(C)C1(CCC1)C#N,2.10612,1.46941,1.25227,3.3992,82.9,-0.2321,0.0309,0.2629,1165.8828,0.182077,-383.262233,-383.25261,-383.251666,-383.29625,35.906,-1985.332426979,-1997.9579080591,-2009.812808087,-1843.692350517 -gdb_58712,CN(C)C1(CNC1)C#N,2.09241,1.4801,1.24462,2.1129,78.98,-0.2329,0.0239,0.2568,1147.4554,0.170718,-399.295863,-399.286204,-399.28526,-399.330271,35.188,-1857.831383305,-1869.545093808,-1880.806997831,-1722.814036829 -gdb_58713,CN(C)C1(COC1)C#C,2.03305,1.50652,1.23047,2.0534,80.74,-0.2258,0.0366,0.2624,1154.1699,0.168512,-403.068853,-403.059098,-403.058154,-403.103194,36.089,-1876.255675054,-1887.9097722021,-1899.171676225,-1741.556475641 -gdb_58714,CN(C)C1(COC1)C#N,2.07435,1.49955,1.24269,3.1222,75.64,-0.2447,0.0182,0.2629,1129.0702,0.15813,-419.176101,-419.166626,-419.165682,-419.210405,34.131,-1794.9505889421,-1805.8912083571,-1816.560116375,-1666.605545663 -gdb_58715,CC(C)C1(CCC1)C=O,2.0638,1.36902,1.17365,2.6046,85.46,-0.2444,-0.0196,0.2248,1243.7693,0.20382,-388.29884,-388.288663,-388.287719,-388.334051,37.735,-2168.836138867,-2182.8917129581,-2195.932604996,-2014.9345365451 -gdb_58716,CC(C)C1(CCO1)C=O,1.98312,1.49522,1.2254,1.9781,78.16,-0.2398,-0.0302,0.2096,1177.9604,0.179774,-424.223635,-424.213614,-424.21267,-424.258947,36.229,-1985.3110916731,-1997.6868241711,-2009.541724199,-1844.5878058601 -gdb_58717,CC(C)C1(COC1)C=O,1.9883,1.42439,1.1767,3.0819,78.11,-0.2537,-0.0314,0.2223,1201.055,0.179828,-424.215392,-424.205326,-424.204381,-424.251026,35.978,-1980.1385349861,-1992.4860295791,-2004.3403020981,-1839.6173070711 -gdb_58718,CC(O)C1(CCC1)C=O,2.18194,1.40507,1.2287,2.933,78.6,-0.2534,-0.0353,0.218,1167.4139,0.181073,-424.229203,-424.21968,-424.218736,-424.263253,35.919,-1988.8050617851,-2001.4932937651,-2013.348193793,-1847.289859614 -gdb_58719,CC(O)C1(CCO1)C=O,1.86107,1.76701,1.17001,1.8501,71.44,-0.2468,-0.036,0.2109,1124.9984,0.156497,-460.152481,-460.142857,-460.141913,-460.187597,34.663,-1804.3280834381,-1815.1752040121,-1825.84411203,-1676.5967439611 -gdb_58720,CC(O)C1(COC1)C=O,1.99469,1.45118,1.17497,2.7966,71.28,-0.2545,-0.0355,0.219,1157.3403,0.156322,-460.14117,-460.131277,-460.130333,-460.176695,34.819,-1797.2303291391,-1807.9086497921,-1818.5775578101,-1669.7556408431 -gdb_58721,CN(C)C1(COC1)C=O,2.24587,1.41289,1.23696,1.0284,75.17,-0.2096,-0.0316,0.1779,1141.6431,0.16864,-440.245807,-440.23615,-440.235206,-440.280064,34.969,-1850.6200498771,-1862.335015398,-1873.596919421,-1715.612116036 -gdb_58722,CC(C)C12C3C4C(C13)N24,3.35415,1.39546,1.28322,1.6779,81.03,-0.2114,0.07,0.2814,1086.0603,0.169892,-365.897012,-365.888745,-365.8878,-365.929804,32.294,-1905.0997537481,-1917.6882117971,-1928.949488311,-1769.6845665661 -gdb_58723,CC(C)C12C3C4C1N4C23,3.44355,1.32874,1.22334,2.1024,80.74,-0.2089,0.0694,0.2783,1116.2273,0.169889,-365.893327,-365.885068,-365.884123,-365.926186,32.214,-1902.7873830831,-1915.3808612041,-1926.642137718,-1767.414239004 -gdb_58724,CC(C)C12C3C4C3C1C24,3.47162,1.35916,1.1865,0.2152,84.82,-0.2173,0.078,0.2953,1134.8914,0.181449,-349.849977,-349.841627,-349.840683,-349.882776,33.24,-2024.1890392771,-2037.6145943321,-2049.46949436,-1882.400870691 -gdb_58725,CC(C)C12C3C4C3N1C24,3.54789,1.4119,1.22533,1.7229,80.79,-0.2104,0.0686,0.279,1093.2137,0.169986,-365.896442,-365.888217,-365.887273,-365.929143,32.258,-1904.742073618,-1917.3568870451,-1928.618791068,-1769.2697831171 -gdb_58726,CC(O)C12C3C4C(C13)N24,3.45848,1.40362,1.30303,2.0985,73.8,-0.2199,0.0583,0.2782,1035.576,0.146525,-401.821914,-401.813946,-401.813001,-401.854622,30.923,-1721.6418500171,-1732.64020026,-1742.715484764,-1599.288890179 -gdb_58727,CC(O)C12C3C4C1N4C23,3.57027,1.31928,1.22051,0.8471,73.63,-0.2157,0.0547,0.2703,1075.1403,0.146357,-401.81701,-401.808946,-401.808002,-401.849814,31.034,-1718.564545881,-1729.50265526,-1739.578567273,-1596.271826907 -gdb_58728,CC(O)C12C3C4C3C1C24,3.58955,1.36117,1.1949,1.412,77.74,-0.2223,0.0662,0.2885,1087.7942,0.157973,-385.774702,-385.766616,-385.765672,-385.807327,31.987,-1840.620066453,-1852.433550887,-1863.102458905,-1711.837649401 -gdb_58729,CC(O)C12C3C4C3N1C24,3.6872,1.41746,1.24577,1.9548,73.55,-0.2197,0.0604,0.2801,1042.2423,0.1468,-401.822379,-401.814534,-401.81359,-401.854828,30.765,-1721.9336417021,-1733.009175552,-1743.085087565,-1599.418157033 -gdb_58730,CC(C)C12C3CC1CC23,2.90181,1.33763,1.196,0.4728,88.96,-0.2334,0.0831,0.3166,1191.0216,0.206466,-351.115719,-351.107023,-351.106079,-351.148915,34.539,-2190.6019160411,-2205.5874584701,-2218.628350508,-2035.691906756 -gdb_58731,CC(C)C12C3CC1CN23,2.87764,1.41659,1.20946,1.6716,85.08,-0.2303,0.0792,0.3095,1153.5509,0.194674,-367.157127,-367.148507,-367.147563,-367.190329,33.76,-2067.9816373691,-2082.1256902291,-2094.573586262,-1919.4527671051 -gdb_58732,CC(C)C12C3CC1OC23,2.90465,1.3854,1.18318,1.9385,81.27,-0.2245,0.0808,0.3054,1150.9913,0.18202,-387.029206,-387.020649,-387.019705,-387.062498,33.262,-1999.9809970751,-2013.2760302581,-2025.130930286,-1858.2461667541 -gdb_58733,CC(O)C12C3CC1CC23,2.98258,1.33273,1.20825,1.2986,81.86,-0.239,0.0715,0.3105,1143.9167,0.18292,-387.040452,-387.031975,-387.03103,-387.073519,33.352,-2007.0379632891,-2020.383197192,-2032.237469711,-1865.161943443 -gdb_58734,CC(O)C12C3CC1CN23,2.95898,1.40672,1.21172,2.2043,77.99,-0.2365,0.0629,0.2994,1111.2658,0.171115,-403.080317,-403.071893,-403.070949,-403.113467,32.597,-1883.44943823,-1895.938749857,-1907.20065388,-1748.002875598 -gdb_58735,CC(O)C12C3CC1OC23,3.10546,1.31868,1.19861,2.3789,74.13,-0.2282,0.0647,0.2928,1111.8594,0.158605,-422.952923,-422.944646,-422.943702,-422.985943,31.999,-1815.7794951791,-1827.4724978851,-1838.141405903,-1686.9889205101 -gdb_58736,CC(O)C12C3CN1CC23,3.03457,1.38071,1.24508,1.5099,78.15,-0.2264,0.067,0.2935,1102.334,0.171226,-403.06951,-403.061153,-403.060208,-403.102481,32.544,-1876.667948467,-1889.199303197,-1900.460579711,-1741.109061724 -gdb_58737,CN(C)C12C3CC1OC23,3.05524,1.42877,1.2147,2.0107,79.05,-0.2129,0.0835,0.2964,1107.9857,0.170412,-403.061513,-403.053111,-403.052167,-403.094411,32.421,-1871.649758994,-1884.1528758191,-1895.414779842,-1736.045064094 -gdb_58738,CC(C)C12CC(C)(C1)C2,3.40817,1.05252,0.96136,0.0565,93.74,-0.2796,0.0846,0.3642,1401.7021,0.228128,-352.328969,-352.31912,-352.318176,-352.36322,38.559,-2324.075590377,-2340.1147204171,-2354.341604465,-2156.4566413151 -gdb_58739,CC(C)C12CC(C)(C1)O2,3.33965,1.12893,1.03257,1.5898,86.51,-0.2273,0.087,0.3143,1312.6957,0.203448,-388.248484,-388.238688,-388.237744,-388.282718,37.716,-2137.2372956631,-2151.5319506831,-2164.572842721,-1982.7226170481 -gdb_58740,CC(C)C12CC(O)(C1)C2,3.45341,1.06097,0.96756,1.391,85.93,-0.2549,0.0796,0.3345,1338.4172,0.20471,-388.255706,-388.246185,-388.245241,-388.289629,37.335,-2141.769165661,-2156.2363856561,-2169.277277694,-1987.0593317471 -gdb_58741,CC(O)C12CC(C)(C1)C2,3.51454,1.05049,0.96589,1.5395,86.57,-0.2553,0.074,0.3293,1352.9239,0.204623,-388.253872,-388.24425,-388.243306,-388.287957,37.386,-2140.6183141551,-2155.0221557411,-2168.063047779,-1986.010136699 -gdb_58742,CC(O)C12CC(C)(C1)O2,3.42707,1.14098,1.05214,2.3039,79.34,-0.2392,0.0807,0.3199,1254.3235,0.180219,-424.174291,-424.164892,-424.163948,-424.208056,36.274,-1954.3472875771,-1967.113330673,-1978.968230701,-1812.653245341 -gdb_58743,CC(O)C12CC(O)(C1)C2,3.56472,1.05861,0.97174,1.228,78.88,-0.2592,0.0703,0.3295,1290.0358,0.181225,-424.180607,-424.171328,-424.170384,-424.214329,36.135,-1958.3106344211,-1971.1519785971,-1983.006878625,-1816.5896092981 -gdb_58744,CC(C)C12CC(C1)C2=O,2.40223,1.37792,1.29507,2.845,82.48,-0.2347,0.0151,0.2498,1148.1886,0.181932,-387.071057,-387.06204,-387.061096,-387.104861,34.426,-2026.2428762341,-2039.2492552771,-2051.104155305,-1884.8293305211 -gdb_58745,CC(C)C12CC(N1)C2=O,2.53704,1.45217,1.13851,3.4104,79.4,-0.2451,0.0009,0.246,1156.5118,0.169849,-403.09996,-403.09095,-403.090006,-403.133812,33.999,-1895.7755975171,-1907.8971888701,-1919.159092893,-1760.7695462031 -gdb_58746,CC(C)C12CC(O1)C2=O,2.5622,1.48653,1.148,2.6699,75.95,-0.251,-0.0082,0.2429,1131.9232,0.156879,-422.98073,-422.971727,-422.970782,-423.014584,33.595,-1833.2286379421,-1844.4660691141,-1855.134349623,-1704.9614057791 -gdb_58747,CC(O)C12CC(C1)C2=O,2.46848,1.41812,1.30495,2.7419,75.36,-0.2438,0.0071,0.251,1094.0137,0.158507,-422.996226,-422.987508,-422.986563,-423.029957,33.047,-1842.952517406,-1854.3687886431,-1865.037069152,-1714.6081016361 -gdb_58748,CC(O)C12CC(N1)C2=O,2.58941,1.46769,1.13959,2.2633,72.25,-0.2477,-0.0042,0.2436,1108.1063,0.146441,-439.024221,-439.015488,-439.014544,-439.057911,32.702,-1711.9154605171,-1722.433138866,-1732.509050879,-1589.9226908451 -gdb_58749,CC(O)C12CC(O1)C2=O,2.62485,1.49042,1.15521,1.6368,68.83,-0.2556,-0.0158,0.2397,1083.3299,0.133456,-458.905043,-458.896359,-458.895415,-458.938591,32.263,-1649.4011314101,-1659.0610049561,-1668.5439209641,-1534.0568195931 -gdb_58750,CN(C)C12CC(C1)C2=O,2.4726,1.41117,1.31538,2.3101,79.64,-0.1996,0.0137,0.2133,1113.7568,0.170281,-403.101631,-403.092704,-403.09176,-403.135415,33.563,-1896.824165056,-1908.9978396561,-1920.259743679,-1761.7754431301 -gdb_58751,CC(C)C12CC(C1)C2C,2.35581,1.32186,1.13175,0.2354,92.88,-0.2754,0.0819,0.3573,1282.1095,0.228703,-352.32111,-352.311392,-352.310448,-352.355293,38.065,-2319.143997146,-2335.2653308651,-2349.492214913,-2151.4823774721 -gdb_58752,CC(C)C12CC(C1)C2O,2.41616,1.31783,1.1445,1.3964,85.35,-0.2468,0.0727,0.3196,1232.8428,0.205033,-388.249009,-388.23952,-388.238576,-388.283054,36.945,-2137.5667378881,-2152.0540381711,-2165.094930209,-1982.9334600721 -gdb_58753,CC(C)C12CC(O1)C2C,2.4147,1.36409,1.17229,1.6848,85.62,-0.2314,0.0822,0.3136,1224.8929,0.203869,-388.240709,-388.231035,-388.230091,-388.274901,37.178,-2132.358413188,-2146.7296243061,-2159.770516344,-1977.8173791951 -gdb_58754,CC(C)C12CC(O1)C2O,2.49135,1.35807,1.1923,1.6536,78.3,-0.2482,0.0799,0.328,1173.7348,0.180932,-424.170363,-424.161223,-424.160278,-424.204173,35.316,-1951.8824322251,-1964.8110001521,-1976.665272671,-1810.2166278941 -gdb_58755,CC(C)C12CN(C1)C2C,2.44765,1.29989,1.12039,1.9331,88.93,-0.2194,0.0726,0.292,1270.322,0.217022,-368.346433,-368.336751,-368.335806,-368.380786,37.34,-2186.430236209,-2201.6849799991,-2215.318240533,-2025.2526670321 -gdb_58756,CC(O)C12CC(C1)C2C,2.40641,1.33384,1.13704,1.2689,85.85,-0.2552,0.0732,0.3284,1235.1064,0.20508,-388.246365,-388.236823,-388.235878,-388.280537,36.94,-2135.9076040921,-2150.361646398,-2163.401910927,-1981.354019919 -gdb_58757,CC(O)C12CC(C1)C2O,2.50095,1.34354,1.1725,0.0981,78.98,-0.2552,0.0745,0.3296,1175.1135,0.181512,-424.173991,-424.164694,-424.16375,-424.207913,35.73,-1954.1590348771,-1966.9890838911,-1978.843983919,-1812.563511554 -gdb_58758,CC(O)C12CC(O1)C2C,2.42271,1.54673,1.14299,2.0381,78.51,-0.2426,0.075,0.3177,1151.706,0.180834,-424.164984,-424.155809,-424.154865,-424.198561,35.637,-1948.5070613141,-1961.413666426,-1973.268566454,-1806.695047386 -gdb_58759,CC(O)C12CC(O1)C2O,2.49543,1.55973,1.16161,1.0617,71.16,-0.2564,0.0632,0.3196,1097.3812,0.157716,-460.095227,-460.086498,-460.085554,-460.128482,33.907,-1768.4006831521,-1779.809424281,-1790.478332299,-1639.501549426 -gdb_58760,CC(O)C12CN(C1)C2C,2.51505,1.3268,1.12711,2.9294,82.34,-0.2197,0.0651,0.2848,1219.2364,0.19344,-404.270541,-404.261077,-404.260133,-404.304801,36.143,-2002.474090332,-2016.087898087,-2028.53579412,-1854.353100918 -gdb_58761,CC(C)C12CC(C1)C=C2,2.96551,1.28404,1.23254,0.2209,89.48,-0.2209,0.0176,0.2385,1184.4375,0.206204,-351.131343,-351.122637,-351.121693,-351.164262,35.197,-2200.4061166571,-2215.3853839961,-2228.426276034,-2045.3222873791 -gdb_58762,CC(C)C12CC(O1)C=C2,3.08758,1.42545,1.21436,1.5783,81.87,-0.232,0.0034,0.2354,1122.0712,0.181929,-387.051531,-387.04301,-387.042065,-387.084376,33.93,-2013.9901355001,-2027.3077590071,-2039.162031526,-1871.9748086561 -gdb_58763,CC(O)C12CC(C1)C=C2,3.04693,1.28446,1.24233,1.3896,82.28,-0.2278,0.01,0.2378,1137.7957,0.182668,-387.056238,-387.047715,-387.046771,-387.089084,34.064,-2016.9438203631,-2030.260188852,-2042.11508888,-1874.929121028 -gdb_58764,CC(O)C12CC(O1)C=C2,3.169,1.45882,1.23053,2.0903,74.64,-0.2423,-0.0051,0.2372,1066.5224,0.158772,-422.97895,-422.970848,-422.969904,-423.011356,32.396,-1832.1116719221,-1843.9144887031,-1854.583396721,-1702.9358067271 -gdb_58765,CC(C)C12CC(C1)CC2,2.87133,1.22854,1.18103,0.1006,91.66,-0.2807,0.0792,0.3599,1248.1555,0.230602,-352.361698,-352.352699,-352.351755,-352.394945,36.361,-2344.613332438,-2361.1858451281,-2375.412729176,-2176.3643643401 -gdb_58766,CC(C)C12CC(C1)CO2,2.92603,1.30899,1.2516,1.4154,84.94,-0.2337,0.0803,0.314,1173.5661,0.206368,-388.283053,-388.274274,-388.273329,-388.316138,34.975,-2158.9296542841,-2173.8624859571,-2186.902750486,-2003.6939678281 -gdb_58767,CC(C)C12CC(C1)OC2,2.94666,1.24628,1.19131,1.8338,84.3,-0.2339,0.0718,0.3058,1200.0946,0.206357,-388.277738,-388.268936,-388.267992,-388.310957,34.985,-2155.5944439491,-2170.5128429151,-2183.553734953,-2000.442843699 -gdb_58768,CC(C)C12CC(CC1)O2,2.93852,1.27588,1.22233,1.4863,84.39,-0.2398,0.0808,0.3206,1191.0234,0.206404,-388.286768,-388.277901,-388.276957,-388.320004,35.137,-2161.2608502191,-2176.1384611001,-2189.179353138,-2006.1199176221 -gdb_58769,CC(O)C12CC(C1)CC2,2.94909,1.22887,1.19074,1.4375,84.52,-0.2563,0.0708,0.3271,1200.4465,0.207087,-388.287236,-388.278442,-388.277498,-388.320419,35.189,-2161.5545244311,-2176.477943469,-2189.518835507,-2006.380333857 -gdb_58770,CC(O)C12CC(C1)CO2,3.00521,1.32364,1.27198,2.3555,77.73,-0.2459,0.0784,0.3243,1120.0639,0.183179,-424.209819,-424.201428,-424.200483,-424.242523,33.512,-1976.6414273291,-1990.0399994971,-2001.894272016,-1834.2815980441 -gdb_58771,CC(O)C12CC(C1)OC2,3.04142,1.25938,1.21162,2.9103,77.6,-0.2323,0.0642,0.2965,1146.9529,0.182826,-424.202887,-424.194319,-424.193375,-424.235975,33.76,-1972.291534941,-1985.5790380161,-1997.433938044,-1830.172669112 -gdb_58772,CC(O)C12CC(CC1)O2,3.01386,1.27635,1.23255,1.5421,77.26,-0.245,0.0684,0.3135,1143.6301,0.182853,-424.210584,-424.201936,-424.200992,-424.243752,33.953,-1977.1214717141,-1990.3587740691,-2002.213674097,-1835.0528066051 -gdb_58773,CC(C)C12CC1(C)CC2,2.37231,1.23769,1.15673,0.3029,93.04,-0.2354,0.0795,0.3148,1299.4936,0.227827,-352.346577,-352.336412,-352.335468,-352.381112,39.269,-2335.1247688491,-2350.9656060451,-2365.192490093,-2167.684032343 -gdb_58774,CC(C)C12CC1(C)CO2,2.46976,1.2702,1.19963,1.6664,85.93,-0.2246,0.0781,0.3027,1240.8482,0.203701,-388.265466,-388.255474,-388.254529,-388.299978,37.813,-2147.8936535011,-2162.0653167571,-2175.105581286,-1993.5534223881 -gdb_58775,CC(C)C12CC1(C)OC2,2.5141,1.21995,1.15204,1.8094,85.68,-0.2231,0.0748,0.2979,1264.1022,0.203615,-388.263914,-388.253937,-388.252993,-388.29858,37.837,-2146.9197595331,-2161.1008354241,-2174.141727462,-1992.6761648061 -gdb_58776,CC(C)C12CC1(O)CC2,2.41684,1.25383,1.17685,1.0538,85.81,-0.2385,0.08,0.3185,1245.4,0.204284,-388.270051,-388.26016,-388.259216,-388.304411,38.076,-2150.7707822661,-2165.0058239311,-2178.046715969,-1996.3351697851 -gdb_58777,CC(C)C12CC1(O)CO2,2.5198,1.27693,1.21506,1.9811,78.89,-0.2264,0.0719,0.2983,1190.6823,0.180114,-424.186931,-424.177253,-424.176309,-424.221197,36.613,-1962.2790013371,-1974.8699694221,-1986.72486945,-1820.8993411101 -gdb_58778,CC(C)C12CCC1(C)O2,2.45805,1.4281,1.06501,1.7162,86.05,-0.2363,0.0849,0.3211,1254.0125,0.203656,-388.276394,-388.266482,-388.265538,-388.310696,37.948,-2154.751071853,-2168.9729358291,-2182.013827867,-2000.2790638501 -gdb_58779,CC(O)C12CC1(C)CC2,2.42875,1.25155,1.16634,1.1569,86.05,-0.2396,0.0709,0.3105,1250.8917,0.204171,-388.272477,-388.262456,-388.261512,-388.307118,38.145,-2152.2931191,-2166.446584595,-2179.487476633,-1998.033836648 -gdb_58780,CC(O)C12CC1(C)CO2,2.54666,1.27189,1.22596,1.829,78.81,-0.2365,0.0722,0.3087,1190.3813,0.180346,-424.192278,-424.182605,-424.181661,-424.22661,36.414,-1965.6342919601,-1978.2283975901,-1990.083297618,-1824.296047327 -gdb_58781,CC(O)C12CC1(C)OC2,2.5907,1.25437,1.17523,2.982,79.08,-0.2224,0.0682,0.2906,1204.8937,0.180127,-424.189673,-424.179937,-424.178993,-424.224144,36.57,-1963.9996310151,-1976.554203578,-1988.409103606,-1822.7486101331 -gdb_58782,CC(O)C12CC1(O)CC2,2.50775,1.25054,1.19525,1.6842,79.29,-0.2397,0.0757,0.3154,1198.8985,0.180678,-424.1951,-424.185438,-424.184494,-424.229229,36.881,-1967.4051223581,-1980.006130587,-1991.861030615,-1825.939493398 -gdb_58783,CC(O)C12CC1(O)CO2,2.60601,1.27692,1.23264,0.469,71.45,-0.2329,0.0625,0.2954,1142.0502,0.157,-460.11371,-460.104464,-460.10352,-460.147725,34.991,-1779.9989319991,-1791.083250975,-1801.752158993,-1651.576705113 -gdb_58784,CC(O)C12CCC1(C)N2,2.48199,1.42764,1.07008,1.2968,82.73,-0.2139,0.0636,0.2774,1223.7376,0.193033,-404.314691,-404.304894,-404.30395,-404.348911,37.347,-2030.178612682,-2043.58345994,-2056.031355973,-1882.032522908 -gdb_58785,CC(O)C12CCC1(C)O2,2.52925,1.46932,1.08352,1.8048,78.93,-0.2478,0.0843,0.3321,1194.8027,0.180419,-424.205567,-424.19606,-424.195116,-424.239386,36.406,-1973.973259061,-1986.671531185,-1998.526431213,-1832.3131023111 -gdb_58786,CC(C)C12CC(=O)C1N2,3.18613,1.1136,1.01577,2.6988,80.06,-0.2403,-0.0187,0.2216,1263.2343,0.169841,-403.135007,-403.125913,-403.124968,-403.168963,34.348,-1917.76790544,-1929.8367860371,-1941.098062551,-1782.8271150621 -gdb_58787,CC(C)C12CC(=O)C1O2,3.30263,1.10163,1.01018,3.3669,76.09,-0.2422,-0.0256,0.2165,1254.5089,0.156681,-423.011775,-423.002701,-423.001756,-423.045755,33.926,-1852.7096548471,-1863.9025328801,-1874.570813389,-1724.5214888181 -gdb_58788,CC(C)C12CC1C(=N)O2,3.35945,1.14253,1.01454,3.1334,81.31,-0.2563,0.0232,0.2795,1260.5247,0.169826,-403.133087,-403.124063,-403.123119,-403.166803,34.409,-1916.5630881601,-1928.6758943871,-1939.93779841,-1781.4716956221 -gdb_58789,CC(C)C12CC1C(=O)C2,3.34671,1.07209,0.96867,3.613,83.65,-0.2368,-0.004,0.2328,1310.3306,0.181234,-387.093515,-387.084329,-387.083385,-387.127518,35.201,-2040.3354733561,-2053.2358033781,-2065.090703406,-1899.0468019341 -gdb_58790,CC(C)C12CC1C(=O)N2,3.49397,1.09968,0.97416,4.0409,79.71,-0.2424,0.0123,0.2548,1279.6049,0.170289,-403.153271,-403.144313,-403.143369,-403.186876,34.387,-1929.2287298161,-1941.3829516371,-1952.64485566,-1794.0676837791 -gdb_58791,CC(C)C12CC1C(=O)O2,3.37202,1.14233,1.01631,4.4798,75.78,-0.2713,0.0052,0.2765,1237.4086,0.157811,-423.036939,-423.028077,-423.027132,-423.070581,33.373,-1868.5002913231,-1879.8262012641,-1890.494481773,-1740.1000272521 -gdb_58792,CC(C)C12CN1C(=O)C2,3.48218,1.11124,0.98984,4.1507,79.41,-0.2447,-0.0072,0.2375,1267.9295,0.169529,-403.141795,-403.132717,-403.131773,-403.175615,34.416,-1922.027436532,-1934.1063572731,-1945.368261296,-1787.0013049301 -gdb_58793,CC(O)C12CC(=O)C1N2,3.32754,1.12589,1.02484,3.84,73.32,-0.2395,-0.018,0.2215,1212.6489,0.146166,-439.059344,-439.050444,-439.0495,-439.093152,33.197,-1733.9554591241,-1744.3683434701,-1754.444255483,-1612.036735514 -gdb_58794,CC(O)C12CC(=O)C1O2,3.79764,1.08124,0.9701,2.4816,69.06,-0.2482,-0.0313,0.2169,1223.2445,0.133213,-458.935937,-458.927137,-458.926193,-458.969842,32.622,-1668.7873944561,-1678.374476958,-1687.857392966,-1553.6671033521 -gdb_58795,CC(O)C12CC1C(=N)O2,3.47449,1.14993,1.01103,3.2178,74.21,-0.2589,0.0188,0.2777,1213.5513,0.146225,-439.056567,-439.04778,-439.046835,-439.090104,33.225,-1732.2128666311,-1742.696659494,-1752.771943998,-1610.1240880821 -gdb_58796,CC(O)C12CC1C(=O)C2,3.48739,1.07555,0.96899,4.0556,76.64,-0.239,-0.0069,0.2321,1262.5367,0.157656,-423.019079,-423.010106,-423.009162,-423.052861,34.021,-1857.292980583,-1868.5492370251,-1879.218145043,-1728.9805677721 -gdb_58797,CC(O)C12CC1C(=O)N2,3.619,1.10354,0.97586,4.4205,72.71,-0.2455,0.0083,0.2538,1231.2432,0.146688,-439.077932,-439.069184,-439.06824,-439.111364,33.212,-1745.6195964161,-1756.1278621301,-1766.203774143,-1623.4649294221 -gdb_58798,CC(O)C12CC1C(=O)O2,3.48856,1.14875,1.01407,4.2951,68.78,-0.2741,0.0009,0.2751,1190.3187,0.134202,-458.960419,-458.951785,-458.950841,-458.993878,32.199,-1684.1500697941,-1693.84131879,-1703.3242347981,-1568.7499096761 -gdb_58799,CC(O)C12CN1C(=O)C2,3.22915,1.23949,1.08255,3.6171,71.85,-0.2515,-0.013,0.2385,1154.8314,0.146397,-439.067993,-439.059368,-439.058424,-439.101361,32.853,-1739.382784465,-1749.9682337861,-1760.044145799,-1617.1879568951 -gdb_58800,CC(C)C12CC(C)C1O2,3.3942,1.03442,0.97581,1.7394,85.73,-0.2432,0.0828,0.3259,1380.1857,0.203785,-388.271171,-388.261268,-388.260324,-388.305781,37.544,-2151.473592346,-2165.7011039031,-2178.741995941,-1997.1948571151 -gdb_58801,CC(C)C12CC(O)C1N2,3.37869,1.03544,0.9797,2.5488,82.07,-0.2449,0.0694,0.3142,1336.6307,0.193358,-404.31397,-404.304315,-404.30337,-404.34836,36.699,-2029.7261786931,-2043.2201322291,-2055.667400753,-1881.6867654491 -gdb_58802,CC(C)C12CC(O)C1O2,3.46182,1.04437,0.98401,2.2546,78.09,-0.2464,0.0775,0.3239,1315.2241,0.180708,-424.1974,-424.187963,-424.187019,-424.231642,35.871,-1968.8483930581,-1981.5905908121,-1993.4454908401,-1827.4536726151 -gdb_58803,CC(C)C12CC1C(C)C2,3.42186,1.0166,0.91637,0.3405,92.98,-0.2415,0.084,0.3256,1445.9101,0.228117,-352.342541,-352.3325,-352.331555,-352.377039,38.916,-2332.592142525,-2348.5107908371,-2362.737047376,-2165.1281881861 -gdb_58804,CC(C)C12CC1C(C)O2,3.42393,1.08729,0.96396,1.4263,86.03,-0.2273,0.0869,0.3142,1362.466,0.203903,-388.266222,-388.256408,-388.255464,-388.30057,37.546,-2148.3680503051,-2162.6514101631,-2175.692302201,-1993.9249077161 -gdb_58805,CC(C)C12CC1C(O)C2,3.4823,1.0259,0.92312,1.495,85.76,-0.2443,0.0775,0.3219,1381.3949,0.204633,-388.268254,-388.258471,-388.257526,-388.302602,37.641,-2149.6431485931,-2163.9459612301,-2176.986225759,-1995.2000060041 -gdb_58806,CC(O)C12CC(C)C1N2,3.41423,1.02804,0.96635,2.2418,82.21,-0.2468,0.0695,0.3163,1356.7554,0.193201,-404.312764,-404.303031,-404.302087,-404.347138,36.912,-2028.9694028391,-2042.414410673,-2054.862306706,-1880.919949451 -gdb_58807,CC(O)C12CC(C)C1O2,3.50807,1.03674,0.97328,1.4521,78.62,-0.248,0.0676,0.3156,1333.8651,0.180194,-424.194778,-424.185077,-424.184133,-424.229221,36.404,-1967.2030644601,-1979.779599838,-1991.634499866,-1825.934473326 -gdb_58808,CC(O)C12CC(O)C1N2,3.49836,1.03917,0.97689,3.1055,75.01,-0.2469,0.0652,0.3121,1290.4673,0.169733,-440.238432,-440.228953,-440.228009,-440.272689,35.601,-1845.9921710021,-1857.8188331251,-1869.080737148,-1710.9842371611 -gdb_58809,CC(O)C12CC(O)C1O2,3.57915,1.04544,0.98136,1.7471,71.06,-0.2508,0.0637,0.3144,1269.5426,0.157071,-460.120727,-460.111484,-460.11054,-460.154834,34.751,-1784.4021626521,-1795.488364155,-1806.157272173,-1656.037666594 -gdb_58810,CC(O)C12CC1C(C)C2,3.53927,1.02063,0.91717,1.2066,85.89,-0.2438,0.074,0.3177,1395.9809,0.20462,-388.268633,-388.258822,-388.257878,-388.302956,37.723,-2149.8809745041,-2164.166216889,-2177.207108927,-1995.42214419 -gdb_58811,CC(O)C12CC1C(C)O2,3.52431,1.09428,0.96254,0.9825,78.89,-0.2314,0.0736,0.305,1313.0135,0.180478,-424.190734,-424.181196,-424.180252,-424.224838,36.287,-1964.6654180641,-1977.344237409,-1989.199137437,-1823.1841013791 -gdb_58812,CC(O)C12CC1C(O)C2,3.60594,1.02951,0.92497,1.8629,78.75,-0.2458,0.0706,0.3163,1331.3015,0.181149,-424.194296,-424.184764,-424.18382,-424.228422,36.428,-1966.9006051221,-1979.583189521,-1991.438089549,-1825.4330936351 -gdb_58813,CC(O)C12CN1C(C)C2,3.38493,1.14521,1.00332,1.6088,81.76,-0.2329,0.0776,0.3105,1291.6169,0.193461,-404.31064,-404.301194,-404.30025,-404.344603,36.528,-2027.636573723,-2041.26167664,-2053.709572673,-1879.329214136 -gdb_58814,CC(C)C12CC1C1CC21,3.11644,1.25792,1.08632,0.4187,88.61,-0.2034,0.0828,0.2863,1242.7441,0.205262,-351.091216,-351.08227,-351.081326,-351.124443,35.936,-2175.226063014,-2190.0547281931,-2203.095620231,-2020.335506508 -gdb_58815,CC(C)C12CC1C1CN21,3.08798,1.32665,1.12503,1.24,85.47,-0.2163,0.0744,0.2907,1194.332,0.193621,-367.132872,-367.124072,-367.123128,-367.16597,35.032,-2052.7614065741,-2066.7925078141,-2079.240403847,-1904.1672753741 -gdb_58816,CC(C)C12CC1C1NC21,3.17797,1.26287,1.09249,1.6925,85.26,-0.2027,0.079,0.2816,1216.972,0.193706,-367.131347,-367.122529,-367.121585,-367.16453,35.152,-2051.8044553491,-2065.8242614271,-2078.27215746,-1903.2636624141 -gdb_58817,CC(C)C12CC1C1OC21,3.21476,1.26234,1.09478,1.9847,81.13,-0.2257,0.0656,0.2913,1196.8845,0.180953,-387.016484,-387.007744,-387.0068,-387.049704,34.41,-1991.9978275771,-2005.1780266131,-2017.032926641,-1850.2178166081 -gdb_58818,CC(C)C12CC1N1CC21,3.21404,1.25212,1.09055,1.6411,85.08,-0.2168,0.0699,0.2866,1221.6996,0.193582,-367.129884,-367.121047,-367.120103,-367.163172,34.989,-2050.8864096821,-2064.8942930891,-2077.342189122,-1902.4115051921 -gdb_58819,CC(C)C12CN1C1CC21,2.9183,1.27622,1.23806,1.4617,84.86,-0.2159,0.0737,0.2896,1178.3606,0.193404,-367.132708,-367.123803,-367.122859,-367.166053,35.167,-2052.658495098,-2066.6237078931,-2079.071603926,-1904.219358621 -gdb_58820,CC(C)C12NC1C1NC21,3.27206,1.26999,1.10207,2.9827,82,-0.1965,0.0677,0.2642,1194.4477,0.181795,-383.163458,-383.154697,-383.153753,-383.196689,34.539,-1923.350225504,-1936.5166193421,-1948.37151937,-1781.216926968 -gdb_58821,CC(C)C12NC1C1OC21,3.31047,1.27041,1.10405,3.5189,77.85,-0.2162,0.059,0.2752,1174.2921,0.169172,-403.048387,-403.039736,-403.038792,-403.081568,33.726,-1863.41307586,-1875.7599429441,-1887.021846967,-1727.985966007 -gdb_58822,CC(C)C12OC1C1CC21,3.00316,1.25542,1.21633,1.8222,81.23,-0.2258,0.0668,0.2925,1174.8979,0.180875,-387.022198,-387.01338,-387.012436,-387.055569,34.536,-1995.5834140031,-2008.714667337,-2020.569567365,-1853.898156893 -gdb_58823,CC(C)C12OC1C1NC21,3.04001,1.25863,1.21608,3.2071,78.03,-0.2186,0.0593,0.2779,1155.3219,0.169072,-403.051544,-403.042818,-403.041874,-403.084873,33.851,-1865.394121773,-1877.693925682,-1888.955829705,-1730.059883252 -gdb_58824,CC(C)C12OC1C1OC21,3.39992,1.29086,1.11917,3.1882,74.14,-0.247,0.0452,0.2923,1149.0893,0.156405,-422.935456,-422.926833,-422.925889,-422.968749,33.027,-1804.8187954761,-1816.294680068,-1826.963588086,-1676.199530764 -gdb_58825,CC(O)C12CC1C1CC21,3.21793,1.26121,1.09012,1.2145,81.48,-0.2065,0.0741,0.2805,1194.4999,0.18179,-387.017134,-387.008417,-387.007472,-387.050219,34.711,-1992.405708427,-2005.60034017,-2017.454612689,-1850.540983743 -gdb_58826,CC(O)C12CC1C1CN21,3.17275,1.33524,1.12814,1.6659,78.24,-0.2192,0.0695,0.2887,1145.8256,0.170053,-403.058299,-403.049697,-403.048753,-403.091314,33.869,-1869.632945068,-1882.010560093,-1893.272464116,-1734.101668721 -gdb_58827,CC(O)C12CC1C1NC21,3.28513,1.26429,1.096,1.4097,78.16,-0.2062,0.0708,0.277,1169.381,0.170223,-403.056986,-403.048401,-403.047457,-403.09002,33.923,-1868.8090257511,-1881.1973084291,-1892.459212452,-1733.289672075 -gdb_58828,CC(O)C12CC1C1OC21,3.3243,1.26458,1.09689,0.9882,74.07,-0.229,0.0619,0.291,1149.5792,0.157477,-422.941732,-422.93323,-422.932286,-422.974767,33.179,-1808.7570419601,-1820.308855141,-1830.977763159,-1679.975879926 -gdb_58829,CC(O)C12CC1N1CC21,3.32049,1.25701,1.09137,2.614,77.99,-0.2196,0.0668,0.2864,1174.3149,0.170103,-403.055138,-403.046534,-403.04559,-403.088252,33.773,-1867.6493891191,-1880.025749126,-1891.287653149,-1732.180236163 -gdb_58830,CC(O)C12CN1C1CC21,3.00702,1.27766,1.22596,2.0956,77.66,-0.2231,0.0554,0.2784,1136.0901,0.169918,-403.055996,-403.047299,-403.046355,-403.089333,33.973,-1868.187791841,-1880.505793511,-1891.767697534,-1732.858573392 -gdb_58831,CC(O)C12NC1C1CC21,3.27033,1.31926,1.11649,1.8716,78.14,-0.2081,0.0664,0.2744,1153.1219,0.170313,-403.058816,-403.050332,-403.049388,-403.091679,33.85,-1869.957367221,-1882.409028308,-1893.670932331,-1734.330709506 -gdb_58832,CC(O)C12NC1C1NC21,3.39241,1.2789,1.10379,2.3932,74.87,-0.1977,0.0605,0.2582,1145.7305,0.158152,-419.089158,-419.080454,-419.07951,-419.122586,33.429,-1740.393073955,-1751.817502809,-1762.486410827,-1611.498332792 -gdb_58833,CC(O)C12NC1C1OC21,3.45784,1.28616,1.11752,4.0001,71.05,-0.2144,0.056,0.2703,1119.5361,0.145634,-438.974726,-438.966281,-438.965337,-439.007701,32.493,-1680.856902562,-1691.555303503,-1701.631215516,-1558.415463955 -gdb_58834,CC(O)C12OC1C1CC21,3.09264,1.24811,1.21965,3.0333,74.12,-0.2326,0.0496,0.2822,1132.0688,0.157286,-422.944552,-422.935945,-422.935,-422.977762,33.368,-1810.52661734,-1822.0125420761,-1832.680822585,-1681.855269381 -gdb_58835,CC(O)C12OC1C1NC21,3.13607,1.254,1.21293,4.3656,70.96,-0.2254,0.043,0.2684,1113.252,0.145383,-438.973437,-438.964901,-438.963956,-439.006655,32.729,-1680.0480434611,-1690.689341083,-1700.764625587,-1557.7590895411 -gdb_58836,CC(O)C12OC1C1OC21,3.51767,1.30616,1.12635,2.119,67.02,-0.2563,0.0368,0.2931,1096.5961,0.133268,-458.861181,-458.853023,-458.852079,-458.893877,31.467,-1621.8773316521,-1631.867274932,-1641.35019094,-1505.998382167 -gdb_58837,CC(C)C12CC1C=CC2,3.03092,1.28015,1.07662,0.2832,89.77,-0.222,0.0251,0.2471,1239.7204,0.206071,-351.162041,-351.15304,-351.152096,-351.195465,35.779,-2219.669387939,-2234.4635401231,-2247.504432161,-2064.9024507061 -gdb_58838,CC(C)C12CC1N=CO2,3.17503,1.34206,1.13082,1.8726,77.94,-0.2407,0.0185,0.2592,1151.2124,0.170953,-403.154426,-403.145866,-403.144922,-403.187543,33.062,-1929.9535027111,-1942.3574731141,-1953.619377137,-1794.4862322821 -gdb_58839,CC(C)C12CC=CC1N2,2.92244,1.24482,1.19053,1.4467,85.81,-0.2237,0.0094,0.2331,1198.0731,0.194884,-367.207724,-367.198865,-367.197921,-367.240909,34.905,-2099.731710242,-2113.7257884511,-2126.173684484,-1951.1921723251 -gdb_58840,CC(C)C12CC=CC1O2,2.99423,1.24713,1.18649,1.7527,82.01,-0.2408,0.0047,0.2455,1184.1159,0.181793,-387.090063,-387.081221,-387.080277,-387.123365,34.397,-2038.1693122881,-2051.2855054061,-2063.140405434,-1896.4407570571 -gdb_58841,CC(O)C12CC1C=CC2,3.12398,1.2977,1.08305,1.4179,82.79,-0.2245,0.0226,0.2471,1188.2977,0.182585,-387.08981,-387.081079,-387.080135,-387.122818,34.552,-2038.010552511,-2051.196399128,-2063.051299156,-1896.097509634 -gdb_58842,CC(O)C12CC1N=CO2,3.27446,1.36098,1.13216,2.4867,70.99,-0.2432,0.0147,0.2579,1102.5334,0.147319,-439.079338,-439.070963,-439.070019,-439.11235,31.919,-1746.5018740701,-1757.244200641,-1767.320112654,-1624.0836532961 -gdb_58843,CC(O)C12CC=CC1N2,3.03298,1.26045,1.1767,2.2055,78.86,-0.2272,0.0072,0.2344,1155.1835,0.171108,-403.132736,-403.123953,-403.123009,-403.166131,33.867,-1916.3428325011,-1928.606868397,-1939.86877242,-1781.050009574 -gdb_58844,CC(O)C12CC=CC1O2,3.11184,1.27712,1.18769,1.55,75.4,-0.2407,0.0062,0.2469,1132.8867,0.158131,-423.014955,-423.006296,-423.005352,-423.048198,33.238,-1854.7051334671,-1866.1584277351,-1876.827335753,-1726.054493305 -gdb_58845,CC(C)C12CC1CC2=O,2.44767,1.44572,1.08077,2.9823,83.19,-0.2362,-0.0054,0.2308,1204.9269,0.181276,-387.094231,-387.084953,-387.084008,-387.128374,35.202,-2040.7847698,-2053.6273689941,-2065.481641513,-1899.5839496381 -gdb_58846,CC(C)C12CC1NC2=O,2.52418,1.44937,1.07758,3.4177,79.22,-0.2414,0.0114,0.2528,1181.6555,0.170461,-403.151799,-403.142798,-403.141854,-403.185523,34.287,-1928.305036568,-1940.4322755021,-1951.694179525,-1793.2186641021 -gdb_58847,CC(C)C12CC1OC2=N,2.54812,1.44052,1.08001,2.4651,79.95,-0.2572,0.0221,0.2793,1183.3143,0.169946,-403.12865,-403.119654,-403.11871,-403.162326,34.3,-1913.7788307271,-1925.9092072061,-1937.171111229,-1778.6623378291 -gdb_58848,CC(C)C12CC1OC2=O,2.5698,1.43804,1.07898,4.1393,74.75,-0.272,0.004,0.276,1165.8847,0.157912,-423.032144,-423.023279,-423.022335,-423.065853,33.272,-1865.4913856681,-1876.8154130821,-1887.4843211,-1737.1331647001 -gdb_58849,CC(C)C12CN1CC2=O,2.46352,1.49237,1.09039,1.9705,79.85,-0.2427,-0.0202,0.2225,1175.5277,0.169633,-403.131736,-403.122628,-403.121684,-403.165651,34.281,-1915.715323501,-1927.7754189721,-1939.037322995,-1780.7488052541 -gdb_58850,CC(C)C12NC1CC2=O,2.50299,1.45219,1.08109,3.5628,79.55,-0.2331,-0.0135,0.2196,1185.2759,0.169565,-403.129087,-403.119885,-403.118941,-403.163183,34.604,-1914.0530521601,-1926.0541617851,-1937.316065808,-1779.200113042 -gdb_58851,CC(C)C12OC1CC2=O,2.5715,1.45333,1.08491,2.6456,75.81,-0.2406,-0.0253,0.2153,1167.7185,0.156752,-423.013188,-423.004036,-423.003092,-423.047294,33.908,-1853.5963250641,-1864.740257395,-1875.409165413,-1725.4872251691 -gdb_58852,CC(O)C12CC1CC2=O,2.50146,1.48154,1.06927,2.4139,76.27,-0.2397,-0.0098,0.2299,1157.3348,0.157787,-423.020066,-423.011063,-423.010119,-423.053892,33.956,-1857.9123319661,-1869.1497631381,-1879.818671156,-1729.6275295511 -gdb_58853,CC(O)C12CC1NC2=O,2.5811,1.46682,1.07463,2.9437,72.26,-0.2451,0.0075,0.2527,1134.0522,0.146858,-439.077601,-439.068819,-439.067875,-439.11108,33.132,-1745.4118909371,-1755.8988213451,-1765.974733358,-1623.2867168661 -gdb_58854,CC(O)C12CC1OC2=N,2.60745,1.46617,1.07343,1.94,72.99,-0.2602,0.0182,0.2784,1135.5661,0.146357,-439.054366,-439.045584,-439.04464,-439.087913,33.12,-1730.8317193221,-1741.3186497301,-1751.394561743,-1608.749215863 -gdb_58855,CC(O)C12CC1OC2=O,2.62873,1.46573,1.0702,3.571,67.84,-0.2746,-0.0004,0.2742,1118.4326,0.134388,-458.957349,-458.948729,-458.947785,-458.990833,32.052,-1682.2236171641,-1691.9236512861,-1701.4065672941,-1566.839144771 -gdb_58856,CC(O)C12CN1CC2=O,2.40206,1.51598,1.27508,2.0628,72.52,-0.2531,-0.031,0.2221,1072.9939,0.146333,-439.056444,-439.047728,-439.046783,-439.090004,32.748,-1732.135683024,-1742.664029026,-1752.73931353,-1610.0613371821 -gdb_58857,CC(O)C12NC1CC2=O,2.57992,1.48876,1.08491,3.2256,72.82,-0.234,-0.0145,0.2195,1131.2128,0.14608,-439.05642,-439.047438,-439.046494,-439.09024,33.343,-1732.120622808,-1742.4820514161,-1752.557963429,-1610.209429306 -gdb_58858,CC(O)C12OC1CC2=O,2.64042,1.47569,1.08335,1.7757,68.76,-0.2493,-0.0342,0.2151,1118.1973,0.133473,-458.938786,-458.930055,-458.929111,-458.972314,32.448,-1670.5751675971,-1680.20554822,-1689.688464228,-1555.2183056 -gdb_58859,CN(C)C12CC1CC2=O,2.50895,1.53476,1.12252,3.1674,80.63,-0.2056,-0.0084,0.1972,1150.9319,0.169469,-403.120589,-403.111496,-403.110552,-403.154463,34.307,-1908.720480678,-1920.789988784,-1932.051892807,-1773.7282345621 -gdb_58860,CN(C)C12CC1NC2=O,2.58381,1.52854,1.12719,3.6745,76.78,-0.2104,0.0098,0.2202,1127.4913,0.158687,-419.178053,-419.169233,-419.168289,-419.211444,33.398,-1796.17548651,-1807.5271243201,-1818.196032338,-1667.257527514 -gdb_58861,CN(C)C12CC1OC2=N,2.6098,1.52001,1.12934,2.6857,77.44,-0.2129,0.0211,0.2341,1129.0948,0.158047,-419.154312,-419.145458,-419.144513,-419.187888,33.459,-1781.277795341,-1792.6080978451,-1803.276378354,-1652.47592551 -gdb_58862,CN(C)C12CC1OC2=O,2.63137,1.50574,1.13309,4.4272,72.21,-0.2213,0.0032,0.2244,1112.4842,0.14601,-439.057758,-439.049012,-439.048068,-439.091507,32.446,-1732.96022985,-1743.4697505821,-1753.545662595,-1611.004483209 -gdb_58863,CC(C)C12CC1CC2C,2.37938,1.35516,1.04069,0.3587,92.37,-0.2413,0.0794,0.3206,1311.3454,0.228191,-352.341674,-352.331658,-352.330714,-352.376218,38.891,-2332.0480922221,-2347.9824282591,-2362.209312307,-2164.6130032971 -gdb_58864,CC(C)C12CC1CC2O,2.44079,1.38096,1.06114,1.3656,85.59,-0.2441,0.0741,0.3182,1252.3955,0.204647,-388.268662,-388.258874,-388.25793,-388.30299,37.655,-2149.8991722651,-2164.1988473571,-2177.239739395,-1995.4434794961 -gdb_58865,CC(C)C12CC1OC2C,2.5053,1.33396,1.04215,1.8072,85.01,-0.2265,0.0737,0.3002,1273.4308,0.203929,-388.260686,-388.250887,-388.249942,-388.295133,37.476,-2144.8941604811,-2159.1869329741,-2172.227197503,-1990.5131412831 -gdb_58866,CC(C)C12CN1CC2O,2.45703,1.41357,1.07208,1.7856,82.01,-0.2299,0.0625,0.2923,1224.3661,0.193062,-404.307525,-404.297829,-404.296884,-404.341861,36.789,-2025.681883188,-2039.150108855,-2051.597377379,-1877.6085844581 -gdb_58867,CC(C)C12NC1CC2O,2.5315,1.39007,1.07847,2.6659,81.58,-0.2311,0.0651,0.2962,1220.5233,0.193775,-404.313207,-404.303774,-404.30283,-404.34722,36.402,-2029.247389326,-2042.88064986,-2055.328545893,-1880.971405189 -gdb_58868,CC(C)C12OC1CC2C,2.51029,1.39332,1.06796,1.7277,85.16,-0.2438,0.0775,0.3213,1254.7296,0.203867,-388.270599,-388.260725,-388.25978,-388.305165,37.512,-2151.1146571981,-2165.360366516,-2178.400631045,-1996.808311571 -gdb_58869,CC(C)C12OC1CC2O,2.5786,1.41604,1.08864,1.8612,77.9,-0.2457,0.075,0.3207,1196.2392,0.1808,-424.198407,-424.188962,-424.188017,-424.232516,35.853,-1969.480294621,-1982.217472303,-1994.071744822,-1828.002115481 -gdb_58870,CC(O)C12CC1CC2C,2.42306,1.36496,1.04609,1.2599,85.3,-0.2437,0.0713,0.315,1261.0705,0.204661,-388.268065,-388.258279,-388.257335,-388.30238,37.699,-2149.524549392,-2163.825479502,-2176.86637154,-1995.060699006 -gdb_58871,CC(O)C12CC1CC2O,2.48552,1.38919,1.06438,1.3751,78.51,-0.2457,0.0698,0.3154,1203.7806,0.181116,-424.194774,-424.185199,-424.184255,-424.228956,36.466,-1967.2005544241,-1979.856155936,-1991.711055964,-1825.768183441 -gdb_58872,CC(O)C12CC1OC2C,2.55878,1.34119,1.04377,2.273,77.98,-0.2301,0.0676,0.2977,1225.1046,0.180408,-424.186168,-424.176605,-424.175661,-424.220389,36.276,-1961.8002119701,-1974.46334359,-1986.318243618,-1820.392313838 -gdb_58873,CC(O)C12CN1CC2C,2.52681,1.28365,1.16976,1.6724,81.32,-0.2357,0.0814,0.317,1219.7699,0.193649,-404.309289,-404.29986,-404.298916,-404.343276,36.37,-2026.788809064,-2040.424579634,-2052.872475667,-1878.496509693 -gdb_58874,CC(O)C12CN1CC2O,2.33914,1.42305,1.20621,2.3998,74.57,-0.2344,0.054,0.2883,1142.2135,0.169629,-440.232433,-440.223023,-440.222078,-440.266665,35.423,-1842.2277445111,-1854.097704755,-1865.358981269,-1707.2041229451 -gdb_58875,CC(O)C12NC1CC2C,2.51937,1.39529,1.06768,2.4992,82.15,-0.2162,0.0638,0.28,1224.9695,0.193272,-404.310472,-404.300798,-404.299854,-404.34459,36.929,-2027.531152211,-2041.013183076,-2053.461079109,-1879.321056519 -gdb_58876,CC(O)C12NC1CC2O,2.5976,1.41734,1.09168,2.6755,74.8,-0.23,0.0621,0.2921,1163.9166,0.170353,-440.24029,-440.231088,-440.230144,-440.274017,35.139,-1847.1580827241,-1859.15856484,-1870.420468863,-1711.817569113 -gdb_58877,CC(O)C12OC1CC2C,2.55302,1.42087,1.07759,1.8694,77.99,-0.2567,0.0748,0.3316,1199.2284,0.180843,-424.197799,-424.18844,-424.187495,-424.231579,35.885,-1969.098769149,-1981.889912605,-1993.744185124,-1827.4141395481 -gdb_58878,CC(O)C12OC1CC2O,2.6288,1.43429,1.09609,1.0929,70.75,-0.2547,0.0683,0.3229,1144.0289,0.157639,-460.124544,-460.115537,-460.114593,-460.158122,34.338,-1786.7973645051,-1798.031658132,-1808.70056615,-1658.100916186 -gdb_58879,CC(C)C12CC1CC=C2,3.02587,1.25755,1.08068,0.2211,90.41,-0.2229,0.0257,0.2486,1251.0004,0.206082,-351.162392,-351.153362,-351.152418,-351.195841,35.812,-2219.8896435981,-2234.6655980211,-2247.706490059,-2065.13839409 -gdb_58880,CC(C)C12CC1OC=N2,3.18823,1.31724,1.12049,1.2721,78.05,-0.2425,0.0175,0.2601,1159.7112,0.170907,-403.153003,-403.144452,-403.143508,-403.186117,33.084,-1929.0605574041,-1941.4701753881,-1952.732079411,-1793.5914044481 -gdb_58881,CC(C)C12NC1CC=C2,3.11459,1.27167,1.08917,1.6579,86.75,-0.2254,0.0201,0.2455,1225.6367,0.194739,-367.202991,-367.194116,-367.193171,-367.236241,35.002,-2096.761710145,-2110.7457482101,-2123.193016734,-1948.2629603131 -gdb_58882,CC(C)C12OC1CC=C2,3.20449,1.29634,1.0963,1.6923,82.9,-0.2415,0.0065,0.248,1200.9284,0.181952,-387.09029,-387.081495,-387.080551,-387.123477,34.319,-2038.311756831,-2051.4574428721,-2063.3123429,-1896.511038065 -gdb_58883,CC(O)C12CC1CC=C2,3.11682,1.28262,1.07621,1.2295,83.41,-0.226,0.0207,0.2467,1201.8871,0.182645,-387.089645,-387.080898,-387.079954,-387.12274,34.568,-2037.9070135261,-2051.082819999,-2062.937720027,-1896.048563932 -gdb_58884,CC(O)C12CC1OC=N2,3.2951,1.33788,1.12186,1.2433,71.02,-0.243,0.0133,0.2563,1110.1789,0.147334,-439.079576,-439.071197,-439.070252,-439.112545,31.94,-1746.651221212,-1757.391037747,-1767.466322251,-1624.206017551 -gdb_58885,CC(O)C12CN1CC=C2,2.92993,1.28985,1.22679,2.0464,79.46,-0.2203,0.0084,0.2287,1137.1325,0.170641,-403.12637,-403.117601,-403.116657,-403.159862,33.81,-1912.3481102071,-1924.620931229,-1935.882835252,-1777.116155653 -gdb_58886,CC(O)C12NC1CC=C2,3.24829,1.31143,1.09019,2.3848,79.99,-0.2233,0.0183,0.2416,1170.4212,0.171251,-403.131569,-403.12293,-403.121985,-403.164533,33.765,-1915.610529498,-1927.96492669,-1939.226203204,-1780.047250192 -gdb_58887,CC(O)C12OC1CC=C2,3.31721,1.33363,1.0909,1.9962,75.82,-0.251,-0.0036,0.2474,1148.7114,0.158788,-423.018883,-423.010546,-423.009602,-423.051587,32.699,-1857.1699888191,-1868.825340985,-1879.494249003,-1728.181121306 -gdb_58888,CC(C)C12CC1CCC2,2.92671,1.21764,1.03104,0.2195,91.81,-0.2528,0.0818,0.3346,1316.1555,0.230256,-352.371447,-352.362086,-352.361142,-352.405347,37.214,-2350.730917679,-2367.0762721111,-2381.303156159,-2182.8917129581 -gdb_58889,CC(C)C12CC1CCO2,2.9632,1.28804,1.08011,1.199,84.93,-0.2245,0.0826,0.3071,1245.6872,0.205917,-388.291595,-388.282402,-388.281458,-388.325294,35.875,-2164.289836162,-2178.9628791091,-2192.003771147,-2009.4394402321 -gdb_58890,CC(C)C12CC1COC2,3.02926,1.23415,1.04369,1.6603,84.8,-0.2466,0.081,0.3277,1262.3408,0.206287,-388.291296,-388.282159,-388.281214,-388.325055,35.534,-2164.1022109711,-2178.8103944221,-2191.850658951,-2009.2894655811 -gdb_58891,CC(C)C12CC1OCC2,3.03131,1.22482,1.04206,1.4882,84.35,-0.2235,0.0806,0.3041,1266.9591,0.206015,-388.286818,-388.277634,-388.276689,-388.320584,35.805,-2161.292225669,-2175.9709161971,-2189.011180726,-2006.4838728421 -gdb_58892,CC(C)C12CC1OCO2,3.07843,1.29216,1.09018,1.0611,77.49,-0.2266,0.0829,0.3096,1198.9815,0.181623,-424.209307,-424.200309,-424.199365,-424.24288,34.449,-1976.3201427211,-1989.3378169261,-2001.192716954,-1834.5056187571 -gdb_58893,CC(C)C12CCCC1O2,2.92019,1.17316,1.14526,1.7163,84.5,-0.2505,0.0836,0.3341,1258.333,0.206009,-388.304811,-388.295577,-388.294633,-388.338611,35.82,-2172.582995106,-2187.2303101841,-2200.271202222,-2017.7959775851 -gdb_58894,CC(C)C12COCC1N2,2.92878,1.18877,1.16402,1.2512,81.06,-0.2434,0.08,0.3234,1220.5803,0.195012,-404.337268,-404.328226,-404.327281,-404.370957,34.67,-2044.3458833751,-2058.224499928,-2070.671768452,-1895.866586322 -gdb_58895,CC(C)C12COCC1O2,2.97814,1.19266,1.16071,2.4572,77.69,-0.2506,0.0759,0.3265,1207.5951,0.181724,-424.218442,-424.209342,-424.208398,-424.252408,34.234,-1982.0524374361,-1995.0061057231,-2006.861005751,-1840.4845245091 -gdb_58896,CC(O)C12CC1CCC2,3.0099,1.23353,1.03648,1.328,84.81,-0.2547,0.0715,0.3262,1263.7682,0.206808,-388.299489,-388.290437,-388.289492,-388.332825,35.966,-2169.243392208,-2184.004913924,-2197.045178453,-2014.165210511 -gdb_58897,CC(O)C12CC1CCO2,3.04078,1.3043,1.08506,1.1756,77.85,-0.228,0.0721,0.3001,1194.9152,0.182302,-424.218198,-424.2092,-424.208256,-424.251635,34.757,-1981.89932524,-1994.916999445,-2006.771899473,-1839.9994600521 -gdb_58898,CC(O)C12CC1COC2,3.11703,1.2458,1.05055,1.3871,77.84,-0.2484,0.0678,0.3162,1210.8638,0.182764,-424.218521,-424.209672,-424.208727,-424.251826,34.309,-1982.1020106471,-1995.2131836931,-2007.067456212,-1840.119314271 -gdb_58899,CC(O)C12CC1OCC2,3.12618,1.23845,1.04928,2.5269,77.46,-0.2258,0.0678,0.2936,1215.0821,0.182453,-424.214434,-424.205514,-424.204569,-424.247811,34.603,-1979.5373813641,-1992.604001271,-2004.45827379,-1837.599865636 -gdb_58900,CC(O)C12CC1OCO2,3.16811,1.30678,1.09514,1.7865,70.53,-0.2296,0.0679,0.2976,1148.9093,0.157963,-460.135299,-460.126462,-460.125517,-460.168751,33.344,-1793.5462238001,-1804.8871939571,-1815.5554744661,-1664.770709347 -gdb_58901,CC(O)C12CCCC1N2,2.91933,1.18362,1.14021,2.2962,80.98,-0.2378,0.0717,0.3095,1228.7161,0.195278,-404.343641,-404.334537,-404.333593,-404.377322,35.297,-2048.3449982321,-2062.1847092271,-2074.63260526,-1899.860681107 -gdb_58902,CC(O)C12CCCC1O2,3.00834,1.18621,1.13904,1.4896,77.42,-0.2504,0.0698,0.3202,1212.2297,0.182342,-424.229264,-424.220197,-424.219253,-424.263002,34.72,-1988.8433398341,-2001.817715918,-2013.672615946,-1847.132354855 -gdb_58903,CC(O)C12CN1CCC2,2.83733,1.20734,1.19378,2.1787,80.82,-0.229,0.071,0.3,1202.2628,0.194984,-404.33588,-404.326814,-404.325869,-404.369525,35.233,-2043.474900883,-2057.33845722,-2069.785725744,-1894.967993434 -gdb_58904,CC(O)C12COCC1N2,3.02179,1.19981,1.15963,1.096,74.02,-0.2447,0.0644,0.3091,1175.2665,0.171328,-440.26184,-440.252949,-440.252004,-440.2955,33.581,-1860.6809016741,-1872.8765390891,-1884.137815603,-1725.29834496 -gdb_58905,CC(O)C12COCC1O2,3.28443,1.27038,1.06803,2.3373,70.6,-0.2557,0.0718,0.3276,1165.5528,0.158434,-460.144448,-460.135722,-460.134778,-460.178156,32.813,-1799.2873036411,-1810.697927297,-1821.366835315,-1670.672431492 -gdb_58906,CC(C)C12CC3C(C1)C23,3.06187,1.33617,1.19999,0.3126,88.24,-0.2415,0.0794,0.3208,1174.1638,0.206176,-351.114501,-351.105883,-351.104939,-351.147401,34.771,-2189.8376100791,-2204.8720982101,-2217.912990248,-2034.7418581301 -gdb_58907,CC(C)C12CC3C(C1)N23,3.08237,1.38005,1.23227,1.5401,84.58,-0.2385,0.0744,0.3129,1137.7349,0.194901,-367.167538,-367.159046,-367.158102,-367.200355,33.749,-2074.514633568,-2088.7390075801,-2101.186903613,-1925.7441723391 -gdb_58908,CC(C)C12CC3C(O1)C23,3.14617,1.38222,1.24187,1.5348,80.9,-0.2262,0.0771,0.3034,1119.4416,0.181751,-387.032817,-387.024363,-387.023418,-387.065635,33.512,-2002.2469320741,-2015.6065986841,-2027.460871203,-1860.2146624871 -gdb_58909,CC(C)C12CC3C1N3C2,3.14825,1.32254,1.19929,1.9635,84.21,-0.2306,0.0692,0.2998,1157.2488,0.194478,-367.152816,-367.144289,-367.143345,-367.185732,33.87,-2065.27644607,-2079.4788572671,-2091.9267533,-1916.568108232 -gdb_58910,CC(O)C12CC3C(C1)C23,3.1532,1.34091,1.21001,1.1768,81.16,-0.2465,0.0694,0.316,1126.684,0.182513,-387.040436,-387.031989,-387.031045,-387.073237,33.642,-2007.027923145,-2020.391982318,-2032.246882346,-1864.984985905 -gdb_58911,CC(O)C12CC3C(C1)N23,3.16663,1.37878,1.23655,1.748,77.45,-0.2438,0.0588,0.3025,1093.0272,0.171287,-403.091336,-403.083023,-403.082079,-403.124193,32.595,-1890.3639599011,-1902.9229250271,-1914.18482905,-1754.733537132 -gdb_58912,CC(O)C12CC3C(O1)C23,3.26535,1.41687,1.27483,2.2193,73.75,-0.235,0.0644,0.2994,1058.2421,0.158411,-422.958459,-422.950318,-422.949374,-422.991091,32.105,-1819.2533850031,-1831.0317289331,-1841.700636951,-1690.2193368421 -gdb_58913,CC(O)C12CC3C1N3C2,3.24657,1.32808,1.2054,2.0458,77.18,-0.2339,0.0612,0.2952,1110.5626,0.170869,-403.078084,-403.069731,-403.068787,-403.110915,32.729,-1882.0482106331,-1894.582075399,-1905.843979422,-1746.40147263 -gdb_58914,CC(C)C12CC3C1CC23,2.71792,1.51679,1.19261,0.2549,89.57,-0.2768,0.0881,0.3649,1156.0898,0.205885,-351.088836,-351.080249,-351.079305,-351.121832,34.474,-2173.7325915941,-2188.7865325041,-2201.827424542,-2018.697080509 -gdb_58915,CC(C)C12CC3C1CN23,2.77405,1.55498,1.23638,1.6191,86,-0.2249,0.0843,0.3092,1117.1555,0.194252,-367.121824,-367.113357,-367.112413,-367.154765,33.726,-2045.8286871421,-2060.0687488791,-2072.516644912,-1897.1360370291 -gdb_58916,CC(C)C12CC3C1OC23,2.77486,1.54593,1.19906,1.8214,81.67,-0.2275,0.0783,0.3057,1114.6214,0.181478,-387.00379,-386.995311,-386.994367,-387.036859,33.312,-1984.032228331,-1997.3762072161,-2009.231107244,-1842.1574635031 -gdb_58917,CC(C)C12CN3C1CC23,2.80349,1.49558,1.18501,2.0204,85.52,-0.2238,0.0775,0.3013,1142.4512,0.194111,-367.120906,-367.112375,-367.111431,-367.153932,33.787,-2045.25263388,-2059.4525350411,-2071.900431074,-1896.6133220321 -gdb_58918,CC(C)C12NC3C1NC23,2.78208,1.55753,1.21007,1.2334,82.11,-0.2211,0.0659,0.287,1107.5759,0.182992,-383.160111,-383.151691,-383.150747,-383.193209,33.11,-1921.249952881,-1934.6303272881,-1946.485227316,-1779.0331956481 -gdb_58919,CC(C)C12NC3C1OC23,2.80812,1.55819,1.20647,1.4529,77.93,-0.2341,0.0572,0.2913,1092.2771,0.169908,-403.037848,-403.02946,-403.028516,-403.070956,32.664,-1856.799758509,-1869.31166046,-1880.573564483,-1721.3268404991 -gdb_58920,CC(C)C12OC3C1CC23,2.77281,1.55337,1.22206,1.633,81.72,-0.2274,0.0746,0.302,1108.1574,0.181547,-387.007646,-386.999185,-386.998241,-387.040566,33.352,-1986.4519030351,-1999.8071770821,-2011.66207711,-1844.4836393661 -gdb_58921,CC(C)C12OC3C1NC23,2.80152,1.56822,1.22641,1.0116,78.3,-0.234,0.0589,0.2928,1086.7418,0.169765,-403.040264,-403.031809,-403.030865,-403.073405,32.77,-1858.315820253,-1870.785679101,-1882.047583124,-1722.86361004 -gdb_58922,CC(C)C12OC3C1OC23,2.82982,1.56507,1.22004,0.5738,74.28,-0.2415,0.0516,0.293,1072.9615,0.156638,-422.916919,-422.908506,-422.907561,-422.950048,32.306,-1793.1866611431,-1804.794322625,-1815.462603134,-1664.464484955 -gdb_58923,CC(O)C12CC3C1CC23,2.79793,1.54321,1.20093,1.3438,82.48,-0.2542,0.0729,0.327,1106.5908,0.18246,-387.015048,-387.006712,-387.005768,-387.047863,33.226,-1991.096724653,-2004.530437325,-2016.385337353,-1849.062572539 -gdb_58924,CC(O)C12CC3C1OC23,2.88112,1.59492,1.22437,2.8774,74.53,-0.2442,0.0618,0.306,1054.8577,0.158325,-422.931476,-422.9234,-422.922456,-422.964238,31.692,-1802.321309656,-1814.1404416711,-1824.809349689,-1673.3688376651 -gdb_58925,CC(O)C12CN3C1CC23,2.88733,1.51853,1.19375,1.7706,78.49,-0.2234,0.0634,0.2868,1093.2368,0.170604,-403.046382,-403.03807,-403.037126,-403.079277,32.592,-1862.154920315,-1874.71451295,-1885.976416973,-1726.548342888 -gdb_58926,CC(O)C12NC3C1NC23,2.88223,1.615,1.23576,2.8223,75.17,-0.2357,0.0512,0.2869,1045.9744,0.159817,-419.087644,-419.079664,-419.07872,-419.120254,31.443,-1739.4430253291,-1751.321770699,-1761.990678717,-1610.034981804 -gdb_58927,CC(O)C12NC3C1OC23,2.91446,1.60726,1.22981,2.0309,70.89,-0.2466,0.0406,0.2872,1033.4477,0.146612,-438.963107,-438.955079,-438.954135,-438.995755,31.192,-1673.565875491,-1684.5259476851,-1694.601859698,-1550.919241441 -gdb_58928,CC(O)C12OC3C1CC23,2.85272,1.57775,1.22972,1.5657,74.71,-0.2331,0.058,0.2912,1060.0285,0.157979,-422.931517,-422.923286,-422.922342,-422.964371,32.141,-1802.347037525,-1814.0689056451,-1824.737813663,-1673.4522963621 -gdb_58929,CC(O)C12OC3C1NC23,2.89877,1.62816,1.24811,2.7435,71.39,-0.2482,0.0419,0.29,1026.4705,0.14651,-438.965131,-438.957072,-438.956128,-438.997963,31.202,-1674.8359537071,-1685.776573122,-1695.852485135,-1552.3047813131 -gdb_58930,CC(O)C12OC3C1OC23,2.89092,1.59968,1.26259,1.4146,67.18,-0.2547,0.0318,0.2865,1013.2678,0.133048,-458.839653,-458.831413,-458.830469,-458.873146,31.075,-1608.3683179001,-1618.306805442,-1627.78972145,-1492.9894930881 -gdb_58931,CN(C)C12CC3C1OC23,2.90542,1.60455,1.23052,1.7408,79.21,-0.206,0.0791,0.2851,1071.1317,0.169806,-403.037374,-403.028988,-403.028044,-403.070322,32.487,-1856.502319243,-1869.0154762121,-1880.277380235,-1720.928999793 -gdb_58932,CC(C)C12CC3CC1C23,3.24544,1.242,1.14835,0.2897,88.85,-0.2386,0.0876,0.3262,1217.8123,0.206173,-351.114929,-351.106232,-351.105288,-351.148045,34.7,-2190.1061839311,-2205.0910988511,-2218.131990889,-2035.1459739261 -gdb_58933,CC(C)C12CC3CC1N23,3.33153,1.36147,1.1268,1.5578,85.07,-0.2359,0.0855,0.3215,1176.2212,0.195046,-367.165464,-367.156963,-367.156019,-367.198545,33.636,-2073.213179902,-2087.4319063331,-2099.879802366,-1924.6083810491 -gdb_58934,CC(C)C12CC3CN1C23,3.2732,1.28244,1.17576,1.5088,85.25,-0.2317,0.0846,0.3164,1181.1161,0.194473,-367.155916,-367.147326,-367.146382,-367.189004,33.847,-2067.2217239701,-2081.3846021001,-2093.832498133,-1918.6213176801 -gdb_58935,CC(C)C12CC3OC1C23,3.33861,1.23898,1.15345,1.8503,81.11,-0.2241,0.0794,0.3034,1177.1865,0.181813,-387.027774,-387.019273,-387.018329,-387.060829,33.368,-1999.0824041871,-2012.4125778741,-2024.267477902,-1857.1988542331 -gdb_58936,CC(C)C12CN3CC1C23,3.3379,1.24618,1.14871,1.8489,84.9,-0.2188,0.0789,0.2976,1196.0699,0.194505,-367.141849,-367.133254,-367.13231,-367.174985,33.848,-2058.394554867,-2072.5542954521,-2085.002191485,-1909.8242690091 -gdb_58937,CC(C)C12OC3CC1C23,3.33215,1.30457,1.21136,1.5381,81.59,-0.2255,0.0833,0.3088,1149.3557,0.181793,-387.033177,-387.024628,-387.023684,-387.06627,33.418,-2002.4728353141,-2015.7728885691,-2027.627788597,-1860.613130702 -gdb_58938,CC(O)C12CC3CC1C23,3.34829,1.23537,1.15604,1.2646,81.67,-0.2437,0.0751,0.3188,1171.5038,0.182634,-387.039923,-387.031427,-387.030483,-387.072961,33.528,-2006.706011028,-2020.03932226,-2031.894222288,-1864.811793421 -gdb_58939,CC(O)C12CC3CC1N23,3.45305,1.3889,1.15166,2.26,77.92,-0.2441,0.0757,0.3198,1116.1359,0.171962,-403.094228,-403.086211,-403.085267,-403.126595,32.011,-1892.1787159291,-1904.923423719,-1916.185327742,-1756.24081375 -gdb_58940,CC(O)C12CC3CN1C23,3.36943,1.28181,1.17896,2.1312,77.98,-0.2367,0.0718,0.3084,1134.8741,0.170914,-403.07989,-403.07151,-403.070566,-403.112892,32.677,-1883.181491887,-1895.69841391,-1906.960317933,-1747.642057923 -gdb_58941,CC(O)C12CC3OC1C23,3.44686,1.23029,1.15934,0.9395,74.06,-0.23,0.0699,0.2999,1131.9127,0.158235,-422.952431,-422.944113,-422.943169,-422.985474,32.207,-1815.4707607511,-1827.1380355881,-1837.806943606,-1686.694618789 -gdb_58942,CC(O)C12CN3CC1C23,3.44941,1.23717,1.15647,1.912,77.8,-0.2247,0.0668,0.2915,1150.6127,0.170876,-403.066242,-403.057816,-403.056872,-403.09934,32.723,-1874.617249055,-1887.105305664,-1898.367209687,-1739.138055955 -gdb_58943,CC(O)C12OC3CC1C23,3.43655,1.31192,1.22549,2.0477,74.33,-0.2372,0.0741,0.3113,1097.9463,0.15855,-422.95868,-422.950485,-422.94954,-422.991445,32.011,-1819.3920644921,-1831.1365229361,-1841.804803445,-1690.4414750281 -gdb_58944,CC(C)C12CCC1C2C,2.40566,1.29334,1.0578,0.2168,92.63,-0.2397,0.0795,0.3192,1320.6482,0.228337,-352.341188,-352.331113,-352.330168,-352.375723,38.866,-2331.743122848,-2347.6404358541,-2361.866692393,-2164.3023863421 -gdb_58945,CC(C)C12CCC1C2O,2.49514,1.29548,1.07905,1.2799,85.4,-0.2389,0.0755,0.3145,1263.1216,0.204763,-388.266795,-388.256979,-388.256035,-388.301149,37.615,-2148.7276129621,-2163.0097178021,-2176.05060984,-1994.2882354271 -gdb_58946,CC(C)C12COC1C2C,2.50838,1.28811,1.05541,1.8296,85.22,-0.2275,0.0716,0.2991,1283.1421,0.20422,-388.256537,-388.24665,-388.245706,-388.29122,37.289,-2142.29062564,-2156.5281773411,-2169.569069379,-1988.0576985661 -gdb_58947,CC(C)C12COC1C2O,2.64182,1.27297,1.07101,1.8696,77.6,-0.2323,0.0577,0.2901,1230.2288,0.18098,-424.180638,-424.171217,-424.170273,-424.214785,35.706,-1958.3300872001,-1971.0823250981,-1982.9372251261,-1816.8757534021 -gdb_58948,CC(C)C12OCC1C2C,2.51101,1.35156,1.11377,1.4378,85.59,-0.2282,0.073,0.3012,1247.5311,0.204226,-388.26236,-388.252486,-388.251542,-388.296778,37.348,-2145.9446105471,-2160.190319865,-2173.231211903,-1991.5453935881 -gdb_58949,CC(C)C12OCC1C2O,2.5938,1.36047,1.13353,1.7388,77.86,-0.232,0.059,0.2909,1189.1701,0.180941,-424.186543,-424.177112,-424.176168,-424.220548,35.79,-1962.035527845,-1974.7814906531,-1986.6363906811,-1820.492087769 -gdb_58950,CC(O)C12CCC1C2C,2.46634,1.30767,1.07162,1.4162,86,-0.2409,0.0734,0.3144,1266.866,0.204845,-388.267415,-388.257596,-388.256651,-388.301685,37.623,-2149.1166685421,-2163.396890855,-2176.437155384,-1994.624580251 -gdb_58951,CC(O)C12CCC1C2O,2.55021,1.29652,1.0825,0.9975,78.33,-0.2426,0.0672,0.3097,1216.3646,0.181168,-424.192187,-424.182554,-424.181609,-424.226427,36.483,-1965.5771886411,-1978.196394631,-1990.05066715,-1824.18121318 -gdb_58952,CC(O)C12CCC1N2C,2.53233,1.35633,1.1007,0.9789,82.68,-0.231,0.0735,0.3045,1222.3427,0.1927,-404.302849,-404.293114,-404.292169,-404.337161,36.907,-2022.747651104,-2036.19140392,-2048.638672444,-1874.659292158 -gdb_58953,CC(O)C12CCN1C2C,2.5916,1.32222,1.08025,2.2826,82.11,-0.2209,0.0697,0.2906,1237.4924,0.193037,-404.30635,-404.296608,-404.295663,-404.340611,36.895,-2024.9445601131,-2038.383920366,-2050.83118889,-1876.8241982081 -gdb_58954,CC(O)C12COC1C2C,2.5704,1.28169,1.06189,2.0952,78.17,-0.2318,0.0602,0.292,1236.9595,0.180567,-424.181487,-424.171766,-424.170822,-424.216083,36.169,-1958.8628423411,-1971.4268275391,-1983.281727567,-1817.6902600841 -gdb_58955,CC(O)C12COC1C2O,2.71878,1.28415,1.08417,2.516,70.95,-0.2341,0.0594,0.2935,1177.3484,0.157419,-460.106026,-460.096851,-460.095907,-460.139963,34.462,-1775.1771528431,-1786.306024958,-1796.974932976,-1646.705980255 -gdb_58956,CC(O)C12OCC1C2C,2.55707,1.3759,1.11861,1.7459,78.35,-0.2397,0.066,0.3057,1195.566,0.180889,-424.188934,-424.179393,-424.178449,-424.223086,35.951,-1963.5359018641,-1976.212838682,-1988.06773871,-1822.084705611 -gdb_58957,CC(O)C12OCC1C2O,2.64731,1.37759,1.13877,0.557,70.74,-0.2399,0.0496,0.2896,1139.0072,0.157661,-460.112102,-460.103007,-460.102063,-460.145815,34.393,-1778.9898975271,-1790.168970362,-1800.83787838,-1650.378162923 -gdb_58958,CN(C)C12COC1C2O,2.71277,1.34699,1.10365,1.9592,74.92,-0.211,0.0568,0.2678,1177.4587,0.169331,-440.212013,-440.202769,-440.201825,-440.245746,34.788,-1829.4140107311,-1841.388137469,-1852.650041492,-1694.077262174 -gdb_58959,CC(C)C12CCC1CC2,2.45093,1.36045,1.16434,0.1594,91.52,-0.2555,0.0751,0.3306,1247.2287,0.228966,-352.341842,-352.332189,-352.331245,-352.376884,37.45,-2332.153513734,-2348.3156355381,-2362.542519586,-2165.0309242911 -gdb_58960,CC(C)C12CCC1CO2,2.52061,1.40032,1.20099,1.5463,84.64,-0.236,0.0737,0.3097,1192.877,0.205216,-388.269618,-388.260283,-388.259339,-388.303615,35.859,-2150.499070869,-2165.0830075381,-2178.123899576,-1995.8356726211 -gdb_58961,CC(C)C12CCC1OC2,2.5514,1.3499,1.16774,1.8795,84.32,-0.2377,0.064,0.3016,1207.0713,0.205191,-388.264914,-388.255571,-388.254627,-388.298972,35.772,-2147.547268533,-2162.1261851301,-2175.167077168,-1992.9221483341 -gdb_58962,CC(C)C12COC1CO2,2.62148,1.40358,1.19879,1.5541,77.6,-0.2435,0.0572,0.3008,1153.5059,0.18142,-424.189247,-424.180211,-424.179267,-424.222977,34.149,-1963.7323121811,-1976.7261410441,-1988.581041072,-1822.0163071301 -gdb_58963,CC(O)C12CCC1CC2,2.50849,1.36762,1.1746,1.3285,84.56,-0.2513,0.0649,0.3162,1200.6911,0.205239,-388.268752,-388.259211,-388.258267,-388.304919,36.373,-2149.9556480751,-2164.41031789,-2177.451209928,-1996.653944357 -gdb_58964,CC(O)C12CCC1CO2,2.58212,1.41862,1.20312,1.0724,77.63,-0.2369,0.0653,0.3022,1146.1445,0.181509,-424.195006,-424.185822,-424.184878,-424.22895,34.787,-1967.346136512,-1980.2470940431,-1992.101994071,-1825.764418387 -gdb_58965,CC(O)C12CCC1OC2,2.63478,1.38277,1.1774,2.6898,77.81,-0.2373,0.0601,0.2974,1154.009,0.18166,-424.191686,-424.182561,-424.181616,-424.225566,34.555,-1965.2628066321,-1978.2007871941,-1990.055059713,-1823.640927931 -gdb_58966,CC(O)C12CNC1CO2,2.65191,1.43318,1.21173,2.3408,74.47,-0.2195,0.0681,0.2876,1118.7302,0.170309,-440.232523,-440.223515,-440.222571,-440.266178,34.041,-1842.2842203211,-1854.406439183,-1865.668343206,-1706.898526062 -gdb_58967,CC(O)C12COC1CN2,2.66639,1.39478,1.18774,2.0366,74.18,-0.2241,0.0518,0.2759,1131.8942,0.170354,-440.23183,-440.222846,-440.221902,-440.265512,33.929,-1841.8493565841,-1853.986635662,-1865.248539685,-1706.480605068 -gdb_58968,CC(O)C12COC1CO2,2.68825,1.41623,1.20573,1.0983,70.62,-0.2463,0.0516,0.298,1106.5119,0.157708,-460.113716,-460.104853,-460.103909,-460.147333,33.055,-1780.0026970531,-1791.3273519761,-1801.996259994,-1651.3307215851 -gdb_58969,CC1=C(CCC1)C(C)C,2.20997,1.21491,0.9711,0.1805,96.62,-0.2147,0.0383,0.2531,1413.0298,0.228564,-352.392297,-352.381839,-352.380895,-352.427791,39.148,-2363.814480329,-2379.4714573881,-2393.698341436,-2196.9755249541 -gdb_58970,CC1=C(COC1)C(C)C,2.2606,1.22146,0.97543,1.9792,89.57,-0.2187,0.0287,0.2474,1368.0303,0.204362,-388.309847,-388.299444,-388.2985,-388.345807,37.578,-2175.7431304301,-2189.6568874871,-2202.697779525,-2022.3115323491 -gdb_58971,CC(O)C1=C(C)CCC1,2.25259,1.22891,0.96609,1.4597,89.11,-0.2216,0.0307,0.2522,1365.2476,0.204874,-388.316883,-388.306616,-388.305672,-388.352218,38.044,-2180.1582837541,-2194.157382035,-2207.198274073,-2026.334492548 -gdb_58972,CC(O)C1=C(C)COC1,2.31083,1.25677,0.97361,3.0826,82.5,-0.2195,0.0229,0.2425,1313.4346,0.18067,-424.234087,-424.223957,-424.223013,-424.269569,36.399,-1991.8698157411,-2004.1771497581,-2016.032049786,-1851.253206458 -gdb_58973,CC(C)C1=CC(=O)CC1,3.49824,0.91941,0.87428,4.2309,87.54,-0.2294,-0.0355,0.1939,1441.916,0.182018,-387.145158,-387.135623,-387.134679,-387.180347,35.076,-2072.741920643,-2085.4232500241,-2097.278150052,-1932.1974748951 -gdb_58974,CC(C)C1=CC(=O)NC1,3.73792,0.91869,0.88317,4.7237,82.92,-0.2365,-0.019,0.2175,1412.627,0.170736,-403.210133,-403.200542,-403.199598,-403.245653,34.748,-1964.9101465741,-1976.6671551981,-1987.929059221,-1830.9507802721 -gdb_58975,CC([NH3+])C1=CC(=O)O[CH-]1,3.90169,0.98674,0.82954,4.9624,74.1,-0.2376,-0.0092,0.2283,1370.4554,0.147546,-439.126456,-439.117668,-439.116724,-439.160201,32.859,-1776.0688431321,-1786.5520084861,-1796.627920499,-1654.1105864551 -gdb_58976,CC(O)C1=CC(=N)OC1,3.63265,1.02257,0.8386,2.6929,77.98,-0.2439,-0.0323,0.2116,1357.5939,0.147624,-439.110098,-439.101322,-439.100378,-439.143967,32.659,-1765.8040509101,-1776.294746372,-1786.370658385,-1643.9236053491 -gdb_58977,CC(O)C1=CC(=O)CC1,3.61959,0.95323,0.86098,4.6715,80.26,-0.2307,-0.0383,0.1924,1383.583,0.158246,-423.069009,-423.059742,-423.058798,-423.103755,33.919,-1888.6245049531,-1899.6962737491,-1910.365181767,-1760.9170108181 -gdb_58978,CC(O)C1=CC(=O)NC1,3.57578,1.01439,0.83125,3.2344,75.28,-0.2412,-0.0291,0.2121,1359.1899,0.14749,-439.134942,-439.125856,-439.124912,-439.169305,33.339,-1781.3938845061,-1791.690052178,-1801.765964191,-1659.8234283911 -gdb_58979,CN(C)C1=CC(=N)OC1,3.79467,1.06162,0.84596,5.749,85.74,-0.2019,0.0029,0.2048,1359.5313,0.159718,-419.227593,-419.218463,-419.217519,-419.26159,33.23,-1827.2622823701,-1838.41939239,-1849.088300408,-1698.7245938281 -gdb_58980,CN(C)C1=CC(=O)CC1,3.50762,1.05151,0.82741,6.3156,88.42,-0.207,-0.0056,0.2013,1394.5422,0.171137,-403.192543,-403.183093,-403.182149,-403.227218,34.083,-1953.872263264,-1965.717750657,-1976.97965468,-1819.382651857 -gdb_58981,CN(C)C1=CC(=O)NC1,3.73518,1.05641,0.83875,6.2795,82.77,-0.2052,0.0041,0.2093,1359.2144,0.15971,-419.25215,-419.242778,-419.241834,-419.286435,33.822,-1842.672020883,-1853.677273725,-1864.346181743,-1714.315054933 -gdb_58982,C[NH+](C)C1=CC(=O)O[CH-]1,3.99002,1.01495,0.87424,13.4232,78.52,-0.1282,0.0019,0.1301,1325.6611,0.1472,-439.040257,-439.031182,-439.030238,-439.074152,33.751,-1721.978194841,-1732.2812651121,-1742.357177125,-1600.1140645141 -gdb_58983,CC(C)C1=CC(C)CC1,3.23348,0.89191,0.85383,0.2331,96.2,-0.2243,0.0336,0.2579,1570.3182,0.228652,-352.388631,-352.378331,-352.377386,-352.423958,38.936,-2361.514032335,-2377.2701558161,-2391.496412355,-2194.5702829571 -gdb_58984,CC(C)C1=CC(C)OC1,3.35623,0.92141,0.88471,1.7529,89.2,-0.2244,0.0241,0.2485,1493.3022,0.204402,-388.309932,-388.299748,-388.298803,-388.3456,37.46,-2175.7964686951,-2189.8476502231,-2202.887914752,-2022.1816379861 -gdb_58985,CC(C)C1=CC(O)CC1,3.14151,0.93344,0.8895,2.1166,88.3,-0.2392,0.0181,0.2573,1470.0607,0.20541,-388.313491,-388.303449,-388.302505,-388.348872,37.622,-2178.0297732261,-2192.1700610321,-2205.21095307,-2024.234847434 -gdb_58986,CC(C)C1=NC(C)CO1,2.98243,1.07746,0.93358,1.1075,83.84,-0.2394,0.0305,0.27,1396.3581,0.193692,-404.387608,-404.377644,-404.3767,-404.423225,36.195,-2075.934686435,-2089.23473969,-2101.682635723,-1928.665226734 -gdb_58987,CC(O)C1=CC(C)CC1,3.35377,0.88745,0.84777,1.6196,88.82,-0.2323,0.0253,0.2576,1527.2847,0.205052,-388.312683,-388.302572,-388.301628,-388.347915,37.798,-2177.522745954,-2191.619735639,-2204.660627677,-2023.634321321 -gdb_58988,CC(O)C1=CC(C)OC1,3.53558,0.91874,0.88972,2.8457,82.25,-0.2248,0.0175,0.2423,1443.1044,0.180768,-424.233816,-424.223895,-424.222951,-424.269099,36.26,-1991.6997608021,-2004.1382442001,-2015.993144228,-1850.9582772281 -gdb_58989,CC(O)C1=CC(O)CC1,3.28662,0.92374,0.90084,2.8629,81.35,-0.2421,0.013,0.2551,1420.3952,0.181745,-424.237757,-424.227957,-424.227013,-424.272896,36.429,-1994.1727737711,-2006.6871857581,-2018.542085786,-1853.340928901 -gdb_58990,CC(O)C1=NC(C)CO1,3.53813,0.97906,0.945,2.5251,76.73,-0.249,0.0205,0.2695,1371.6821,0.170268,-440.310288,-440.300635,-440.29969,-440.34541,34.949,-1891.0824577061,-1902.7999332631,-1914.061209777,-1756.6173191501 -gdb_58991,CC(C)C1=CC2CC1C2,3.15166,1.16935,1.10223,0.2081,91.36,-0.2124,0.0242,0.2365,1267.6882,0.206683,-351.134119,-351.125356,-351.124412,-351.167538,34.725,-2202.148081641,-2217.0915809671,-2230.132473005,-2047.378006863 -gdb_58992,CC(C)C1=CC2CC1O2,3.2348,1.17639,1.10943,1.8996,83.47,-0.2241,0.0092,0.2333,1227.4223,0.182476,-387.049976,-387.041376,-387.040432,-387.083418,33.425,-2013.0143590051,-2026.2824093011,-2038.137309329,-1871.3736550341 -gdb_58993,CC(O)C1=CC2CC1C2,3.2656,1.17701,1.11437,1.355,84.48,-0.2171,0.017,0.2341,1216.5503,0.183199,-387.057775,-387.049284,-387.048339,-387.090994,33.444,-2017.908301696,-2031.244750473,-2043.099022992,-1876.127663218 -gdb_58994,CC(O)C1=CC2CC1O2,3.47895,1.17019,1.03885,0.5018,76.25,-0.2304,0.0027,0.2331,1207.8409,0.15896,-422.974565,-422.966271,-422.965327,-423.007708,32.139,-1829.3600449571,-1841.04238001,-1851.711288028,-1700.6466538951 -gdb_58995,CC(C)C1=CC2CC2C1,3.44473,1.01539,1.00245,0.2194,91.68,-0.2156,0.0287,0.2442,1363.4578,0.206379,-351.165634,-351.156561,-351.155617,-351.199413,35.587,-2221.9240277761,-2236.6729993121,-2249.71389135,-2067.3798562381 -gdb_58996,CC(C)C1=CC2NC2C1,3.49751,1.01635,1.00875,1.3343,88.21,-0.222,0.0214,0.2434,1339.4883,0.19494,-367.204563,-367.195596,-367.194652,-367.238332,34.806,-2097.7481542931,-2111.6744615301,-2124.122357563,-1949.5750816321 -gdb_58997,CC(C)C1=CC2OC2C1,3.51932,1.02003,1.01238,2.0302,83.91,-0.2341,0.0076,0.2417,1315.6362,0.182113,-387.08857,-387.079693,-387.078749,-387.122312,34.1,-2037.2324413511,-2050.3266716541,-2062.181571682,-1895.7799900801 -gdb_58998,CC(C)C1=NC2CC2O1,3.55451,1.18463,1.04373,1.1223,79.36,-0.2374,0.0234,0.2608,1236.009,0.171056,-403.159743,-403.151101,-403.150157,-403.193325,32.927,-1933.289968064,-1945.642482729,-1956.904386752,-1798.1144893201 -gdb_58999,CC(O)C1=CC2CC2C1,3.6177,1.02415,1.00176,1.3565,84.85,-0.2198,0.0222,0.242,1314.5977,0.182696,-387.089821,-387.080947,-387.080003,-387.123535,34.418,-2038.01745511,-2051.11356794,-2062.968467968,-1896.547433587 -gdb_59000,CC(O)C1=CC2CN2C1,3.75292,1.08101,0.92355,2.0273,80.82,-0.2181,0.0055,0.2236,1305.859,0.171279,-403.126613,-403.118022,-403.117077,-403.159952,33.306,-1912.5005948941,-1924.885112518,-1936.146389032,-1777.172631463 -gdb_59001,CC(O)C1=CC2NC2C1,3.73098,1.08314,0.91386,0.6429,81.09,-0.2249,0.0137,0.2386,1312.644,0.17139,-403.128662,-403.120023,-403.119079,-403.161992,33.56,-1913.7863608351,-1926.140758027,-1937.40266205,-1778.452749823 -gdb_59002,CC(O)C1=CC2OC2C1,3.73524,1.07652,0.91562,2.1347,76.57,-0.2437,-0.0043,0.2395,1291.4713,0.158709,-423.01359,-423.005072,-423.004128,-423.046925,32.766,-1853.8485836821,-1865.3903567191,-1876.059264737,-1725.2556743481 -gdb_59003,CC(O)C1=NC2CC2N1,3.85699,1.1539,0.9655,1.8243,76.34,-0.2117,0.0246,0.2364,1246.388,0.159784,-419.204606,-419.195994,-419.195049,-419.237945,33.214,-1812.8377329871,-1824.3198926691,-1834.988173178,-1683.887143523 -gdb_59004,CC(O)C1=NC2CC2O1,3.65628,1.2016,1.0491,2.9109,72.23,-0.2515,0.0114,0.2629,1180.3083,0.147477,-439.085295,-439.076944,-439.076,-439.118558,31.603,-1750.239945183,-1760.99733197,-1771.073243983,-1627.9792291681 -gdb_59005,CC(C)C1=CCC(=O)C1,3.24267,0.95218,0.88555,2.9072,85.42,-0.2382,-0.014,0.2242,1427.2916,0.18104,-387.136708,-387.127137,-387.126193,-387.171812,35.469,-2067.4394695931,-2080.0982086501,-2091.953108678,-1926.8416855801 -gdb_59006,CC(C)C1=CCC(=O)N1,3.16549,1.02144,0.93423,3.7747,82.18,-0.2095,0.0049,0.2144,1359.2197,0.170385,-403.210985,-403.201596,-403.200652,-403.245315,35.048,-1965.4447842421,-1977.3285496841,-1988.590453707,-1830.7386822301 -gdb_59007,CC(C)C1=CNC(=O)C1,3.48585,0.93905,0.886,3.474,82.67,-0.2074,0.0028,0.2101,1407.3615,0.170307,-403.207971,-403.19853,-403.197586,-403.24255,35.085,-1963.553472116,-1975.4046070901,-1986.666511113,-1829.0036198451 -gdb_59008,CC(C)C1=NCC(=N)N1,3.66022,1.0359,0.87432,3.7542,82.92,-0.2258,0.0032,0.2289,1377.6716,0.171217,-399.370244,-399.360812,-399.359868,-399.404822,34.841,-1904.5061302341,-1916.3622852801,-1927.624189303,-1769.5954602881 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-gdb_59057,CC(C)C1C(O)C1(C)C,2.0571,1.23801,1.00854,1.3815,89.51,-0.2385,0.0676,0.306,1388.5438,0.225723,-389.489372,-389.477971,-389.477027,-389.525169,42.598,-2288.0540637411,-2303.1186723041,-2317.345556352,-2121.1492199211 -gdb_59058,CC(C)C1C(O)C1(C)O,2.07296,1.25156,1.01066,2.1964,82.33,-0.2297,0.0629,0.2925,1340.7236,0.202012,-425.41372,-425.402607,-425.401663,-425.449294,41.47,-2104.2485200241,-2117.7161181821,-2130.75701022,-1950.3186797971 -gdb_59059,CC(O)C1C(C)C1(C)C,1.99179,1.23674,1.00335,1.4001,89.61,-0.2488,0.0738,0.3227,1395.0872,0.225695,-389.489982,-389.478419,-389.477475,-389.52617,42.78,-2288.436844231,-2303.399796336,-2317.626680384,-2121.77735643 -gdb_59060,CC(O)C1C(C)C1(C)O,2.01031,1.24918,1.01073,1.683,82.38,-0.2394,0.075,0.3143,1345.6375,0.201988,-425.415568,-425.404313,-425.403368,-425.451396,41.66,-2105.4081566561,-2118.786648536,-2131.826913065,-1951.637703715 -gdb_59061,CC(O)C1C(O)C1(C)C,2.08272,1.23733,1.03111,2.3746,82.49,-0.2458,0.0595,0.3053,1335.3021,0.202205,-425.41411,-425.402904,-425.40196,-425.449885,41.436,-2104.4932485341,-2117.9024883551,-2130.943380393,-1950.6895376161 -gdb_59062,CC(O)C1C(O)C1(C)O,2.0928,1.25973,1.04002,2.2815,75.21,-0.2323,0.0641,0.2964,1283.6112,0.17845,-461.339305,-461.32837,-461.327426,-461.374886,40.328,-1921.2192049401,-1933.0207667031,-1944.8756667311,-1780.408695376 -gdb_59063,CC(O)C1N(C)C1(C)C,2.11924,1.23916,1.01785,0.3626,86.33,-0.2142,0.072,0.2862,1358.489,0.213622,-405.523056,-405.511604,-405.51066,-405.559241,42.048,-2160.586905553,-2174.730330904,-2188.364218947,-2000.302909192 -gdb_59064,CC(C)C1C(C#C)N1C,2.07399,1.35956,1.02926,1.1274,88.88,-0.2211,0.0352,0.2562,1295.7317,0.190949,-367.153708,-367.143078,-367.142134,-367.189003,39.347,-2065.8361840981,-2078.7189438681,-2091.166839901,-1918.6206901711 -gdb_59065,CC(C)C1C(C#N)N1C,2.09486,1.37243,1.03811,3.0685,83.47,-0.2454,0.0146,0.26,1266.1662,0.180741,-383.260771,-383.250517,-383.249573,-383.29587,37.229,-1984.415008821,-1996.6445317221,-2008.49943175,-1843.4538970971 -gdb_59066,CC(C)C1C(C)C1C#C,1.97948,1.34656,1.00494,0.7438,92.16,-0.2375,0.05,0.2875,1337.0357,0.202851,-351.123459,-351.112685,-351.111741,-351.158907,40.233,-2195.4588357011,-2209.1404144281,-2222.181306466,-2041.9619766841 -gdb_59067,CC(C)C1C(C)C1C#N,2.00374,1.35643,1.01273,4.0553,86.68,-0.2791,0.032,0.3111,1307.5272,0.192759,-367.23235,-367.221975,-367.221031,-367.267589,38.026,-2115.1847468761,-2128.2275214411,-2140.675417474,-1967.9341124451 -gdb_59068,CC(C)C1C(O)C1C#C,2.11931,1.33552,1.03844,1.0564,85.03,-0.2472,0.037,0.2842,1273.9501,0.179106,-387.047849,-387.037307,-387.036362,-387.083308,38.914,-2011.679647362,-2023.7290751801,-2035.583347699,-1871.304629044 -gdb_59069,CC(C)C1C(O)C1C#N,2.1049,1.36068,1.03712,3.7454,79.93,-0.2719,0.026,0.2979,1250.485,0.169077,-403.155295,-403.145203,-403.144259,-403.190414,36.721,-1930.4988080321,-1941.941434647,-1953.20333867,-1796.287810621 -gdb_59070,CC(C)N1C(C)C1C#C,2.03633,1.42508,1.05155,1.0466,89.36,-0.2212,0.0362,0.2574,1275.8053,0.190778,-367.15901,-367.148429,-367.147485,-367.194082,39.472,-2069.163236816,-2082.0767445271,-2094.52464056,-1921.807808382 -gdb_59071,CC(C)N1C(C)C1C#N,2.05949,1.43644,1.06102,3.1124,83.9,-0.2451,0.0162,0.2613,1246.5362,0.18053,-383.266268,-383.256047,-383.255103,-383.301178,37.361,-1987.8644257941,-2000.1146564921,-2011.96955652,-1846.784714869 -gdb_59072,CC(O)C1C(C#C)N1C,2.10887,1.36022,1.04519,1.3142,81.94,-0.2254,0.0291,0.2545,1244.8247,0.167572,-403.078593,-403.068255,-403.06731,-403.113662,38.066,-1882.3676127141,-1893.6558721151,-1904.917148629,-1748.125239853 -gdb_59073,CC(O)C1C(C#N)N1C,2.13275,1.36949,1.05396,3.5598,76.59,-0.2489,0.0088,0.2577,1216.3578,0.157116,-419.185089,-419.175032,-419.174087,-419.220168,36.056,-1800.5906398341,-1811.166049011,-1821.83432952,-1672.73191603 -gdb_59074,CC(O)C1C(C)C1C#C,2.02121,1.33942,1.01156,2.1115,85.2,-0.238,0.049,0.287,1293.5733,0.179322,-387.046509,-387.035976,-387.035032,-387.081788,39.035,-2010.8387853021,-2022.893860701,-2034.748760729,-1870.350815364 -gdb_59075,CC(O)C1C(C)C1C#N,1.93247,1.49604,1.20988,4.1303,79.73,-0.2735,0.0234,0.2969,1174.5425,0.169752,-403.157196,-403.147367,-403.146423,-403.191709,36.356,-1931.6917026411,-1943.299364123,-1954.561268146,-1797.100434776 -gdb_59076,CC(O)C1C(N)C1C#N,1.94525,1.54653,1.24117,4.7028,76.11,-0.2314,0.0221,0.2535,1131.9399,0.159109,-419.200599,-419.191059,-419.190115,-419.234671,35.683,-1810.3233044241,-1821.223135754,-1831.892043772,-1681.832679057 -gdb_59077,CC(O)C1C(O)C1C#C,2.16723,1.3317,1.04661,1.4081,78.08,-0.2491,0.0366,0.2857,1228.8898,0.155727,-422.971028,-422.960815,-422.959871,-423.006155,37.605,-1827.140545624,-1837.618690906,-1848.287598924,-1699.672132418 -gdb_59078,CC(O)C1C(O)C1C#N,2.15059,1.36545,1.05337,3.4143,72.97,-0.2678,0.0266,0.2945,1200.5726,0.145457,-439.078866,-439.06897,-439.068026,-439.11389,35.577,-1746.2056898221,-1755.9935752041,-1766.069487217,-1625.050017156 -gdb_59079,CC1C(C#N)C1N(C)C,2.07444,1.45017,1.08088,4.4058,84.39,-0.2276,0.033,0.2606,1232.7177,0.181295,-383.263134,-383.253054,-383.25211,-383.29782,36.81,-1985.897812588,-1998.2365220551,-2010.091422083,-1844.677539647 -gdb_59080,CN(C)C1C(N)C1C#N,2.09968,1.47546,1.09655,5.0147,80.91,-0.2302,0.031,0.2612,1198.634,0.170403,-399.305012,-399.295079,-399.294134,-399.33953,36.366,-1863.572463146,-1875.114236183,-1886.375512697,-1728.6241426601 -gdb_59081,CN(C)C1C(O)C1C#N,2.17232,1.47993,1.11299,4.715,77.18,-0.2405,0.0272,0.2677,1167.3901,0.158041,-419.186605,-419.177043,-419.176099,-419.220831,35.115,-1801.541943478,-1812.4279696101,-1823.096877628,-1673.147954497 -gdb_59082,CC(C)C1C(C)C1C=O,2.02432,1.21866,0.88699,3.4357,87.6,-0.2408,-0.0161,0.2246,1421.5501,0.203272,-388.299903,-388.289257,-388.288313,-388.335631,38.944,-2169.503180934,-2183.2644533041,-2196.305345342,-2015.9260007651 -gdb_59083,CC(C)C1C(C)N1C=O,2.37644,1.18598,0.93702,3.7595,84.16,-0.2438,0.0113,0.2551,1359.8386,0.191769,-404.355926,-404.345422,-404.344478,-404.39139,37.904,-2056.0539462971,-2069.0151446921,-2081.463040725,-1908.6884777191 -gdb_59084,CC(C)C1C(C=O)N1C,2.09665,1.3856,1.10363,1.4243,84.42,-0.2287,-0.0347,0.194,1250.3039,0.191489,-404.331733,-404.321325,-404.320381,-404.366783,37.979,-2040.8726210601,-2053.8940603191,-2066.341956352,-1893.2473637561 -gdb_59085,CC(C)C1C(O)C1C=O,2.12864,1.22756,0.90867,2.8145,80.69,-0.2408,-0.019,0.2218,1359.3933,0.179779,-424.224026,-424.213734,-424.21279,-424.259502,37.536,-1985.5564476921,-1997.7621252511,-2009.617025279,-1844.9360733551 -gdb_59086,CC(C)N1C(C)C1C=O,2.06985,1.44705,1.12509,1.5467,84.87,-0.2283,-0.0336,0.1947,1232.2101,0.191248,-404.337455,-404.327087,-404.326143,-404.372319,38.112,-2044.463227558,-2057.5097671771,-2069.95766321,-1896.72125358 -gdb_59087,CC(O)C1C(C)C1C=O,1.8043,1.39939,1.05773,3.0222,80.33,-0.2384,-0.0169,0.2215,1279.9133,0.180217,-424.223042,-424.212819,-424.211874,-424.258863,37.357,-1984.9389788361,-1997.1879545161,-2009.042227035,-1844.5350951041 -gdb_59088,CC(O)C1C(C)N1C=O,2.33274,1.28249,1.1238,5.1315,77.55,-0.2363,0.0268,0.2632,1217.1468,0.168343,-440.279053,-440.268906,-440.267961,-440.314122,36.542,-1871.482214091,-1882.889700202,-1894.150976716,-1736.9838175581 -gdb_59089,CC(O)C1C(C=O)N1C,2.13391,1.38631,1.11798,2.6536,77.49,-0.2322,-0.0408,0.1914,1201.556,0.167946,-440.256141,-440.245961,-440.245017,-440.291114,36.772,-1857.1047278831,-1868.4915061971,-1879.75341022,-1722.5460904861 -gdb_59090,CC(O)C1C(O)C1C=O,2.1384,1.27913,0.9393,3.8013,73.69,-0.2391,-0.0139,0.2252,1291.467,0.156344,-460.14852,-460.138542,-460.137598,-460.183741,36.268,-1801.8425202891,-1812.467502677,-1823.136410695,-1674.177069257 -gdb_59091,CC(C)C1C(C)CC1=O,2.01862,1.44546,0.9649,2.7048,86.12,-0.2353,-0.0153,0.22,1326.6982,0.203709,-388.31377,-388.303638,-388.302693,-388.348529,38.212,-2178.204848237,-2192.2886602331,-2205.328924762,-2024.0196118471 -gdb_59092,CC(C)C1C(C)NC1=O,1.9441,1.54559,0.94696,3.6461,83.1,-0.2414,0.0381,0.2794,1307.0391,0.192867,-404.386676,-404.376506,-404.375562,-404.421759,37.678,-2075.3498480471,-2088.5206344481,-2100.968530481,-1927.7452985401 -gdb_59093,CC(C)C1C(C)OC1=N,2.00657,1.51802,0.95196,2.6559,83.5,-0.2583,0.03,0.2883,1305.687,0.193014,-404.36555,-404.35563,-404.354685,-404.400224,37.087,-2062.0930929131,-2075.4207565641,-2087.868025088,-1914.2318922251 -gdb_59094,CC(C)C1C(C)OC1=O,2.01677,1.51896,0.95458,4.0824,78.35,-0.2659,0.0131,0.279,1285.5975,0.180966,-424.27057,-424.260773,-424.259829,-424.305211,36.091,-2014.7632265881,-2027.2795211021,-2039.1344211301,-1873.6188822361 -gdb_59095,CC(C)C1C(O)CC1=O,2.05172,1.50208,0.97649,3.2943,79.55,-0.2378,-0.0183,0.2195,1270.0313,0.179788,-424.239055,-424.229028,-424.228084,-424.274057,37.153,-1994.9872804531,-2007.3592478971,-2019.2141479251,-1854.0694668501 -gdb_59096,CC(C)C1N(C)CC1=O,2.0624,1.38694,1.05029,2.5299,83.53,-0.2289,-0.0222,0.2066,1285.8136,0.191473,-404.349658,-404.339469,-404.338525,-404.38471,37.405,-2052.120719885,-2065.2795836151,-2077.727479648,-1904.496717599 -gdb_59097,CC(C)N1C(C)CC1=O,2.06171,1.38033,1.06612,3.6635,83.71,-0.2352,0.0381,0.2733,1284.9619,0.192694,-404.389436,-404.379232,-404.378288,-404.42533,37.227,-2077.081772887,-2090.2312239821,-2102.679120015,-1929.986133179 -gdb_59098,CC(O)C1C(C)CC1=O,2.15781,1.4422,1.12445,2.5846,78.59,-0.2447,-0.0249,0.2198,1207.8812,0.180402,-424.241571,-424.231777,-424.230833,-424.276332,36.668,-1996.5660930971,-2009.0842701381,-2020.939170166,-1855.4970498251 -gdb_59099,CC(O)C1C(C)NC1=O,2.10572,1.5383,1.12873,2.9175,75.49,-0.2504,0.03,0.2804,1174.038,0.169977,-440.315433,-440.305816,-440.304871,-440.349789,35.894,-1894.3109915111,-1906.0510573921,-1917.312333906,-1759.3651810611 -gdb_59100,CC(O)C1C(C)OC1=N,2.14376,1.51781,1.12721,2.0338,76.07,-0.2647,0.0222,0.2869,1177.1029,0.170009,-440.294666,-440.285234,-440.28429,-440.32881,35.371,-1881.2795121081,-1893.1356671541,-1904.397571177,-1746.2006697501 -gdb_59101,CC(O)C1C(C)OC1=O,2.14679,1.53292,1.12995,3.4695,71.05,-0.2733,0.0074,0.2806,1157.416,0.157818,-460.198298,-460.188947,-460.188003,-460.232444,34.511,-1833.0786632911,-1844.097093822,-1854.76600184,-1704.7386400841 -gdb_59102,CC(O)C1C(O)CC1=O,2.15912,1.46008,1.12473,3.5616,72.01,-0.2462,-0.0275,0.2187,1169.5849,0.156382,-460.161826,-460.152121,-460.151177,-460.197136,35.636,-1810.1921550431,-1820.9884473881,-1831.6573554061,-1682.5825523121 -gdb_59103,CC(O)C1N(C)CC1=O,2.16238,1.38668,1.05543,2.5074,76.44,-0.2288,-0.0287,0.2,1241.1481,0.167979,-440.273888,-440.264001,-440.263057,-440.308874,36.038,-1868.241130106,-1879.811768557,-1891.07367258,-1733.690650326 -gdb_59104,CC1NC(=O)C1N(C)C,2.02504,1.62304,1.00759,3.4274,80.54,-0.2177,0.0319,0.2496,1237.4083,0.1813,-420.415667,-420.405707,-420.404763,-420.450438,36.521,-1944.937790122,-1957.35117316,-1969.206073188,-1803.514831774 -gdb_59105,CC1OC(=N)C1N(C)C,2.08345,1.60041,1.01185,2.5063,81,-0.2219,0.0238,0.2457,1236.3365,0.181403,-420.394035,-420.384316,-420.383372,-420.428466,35.954,-1931.363515434,-1943.928128141,-1955.783028169,-1789.727204026 -gdb_59106,CC1OC(=O)C1N(C)C,2.09557,1.60017,1.01505,4.0487,75.82,-0.2296,0.0069,0.2365,1216.4474,0.169303,-440.29852,-440.288896,-440.287952,-440.33297,34.991,-1883.6979317941,-1895.433605112,-1906.695509135,-1748.81110719 -gdb_59107,CN(C)C1C(O)CC1=O,2.18022,1.55153,1.05601,2.697,76.54,-0.2348,-0.0284,0.2064,1192.086,0.168846,-440.270932,-440.261397,-440.260452,-440.305381,35.375,-1866.3862135021,-1878.177735121,-1889.439011635,-1731.498761389 -gdb_59108,CC(C)C1C(C)CC1C,1.98867,1.34592,0.99006,0.0473,95.42,-0.2732,0.0718,0.345,1399.9867,0.250908,-353.560198,-353.549199,-353.548254,-353.595433,41.904,-2468.8312490241,-2485.9258492021,-2501.338097751,-2288.4588070461 -gdb_59109,CC(C)C1C(C)CC1O,2.02138,1.38306,1.00702,1.5474,88.29,-0.2496,0.0542,0.3038,1341.674,0.227246,-389.487569,-389.47686,-389.475916,-389.52262,40.694,-2286.9226650141,-2302.4215098051,-2316.648393853,-2119.5496994801 -gdb_59110,CC(C)C1C(C)OC1C,2.01903,1.38893,0.98111,1.6435,88.31,-0.2382,0.0722,0.3104,1358.0253,0.226977,-389.490341,-389.479556,-389.478612,-389.525852,40.299,-2288.6621199621,-2304.1132740691,-2318.340158117,-2121.5778085681 -gdb_59111,CC(C)C1C(O)CC1O,2.22237,1.36008,1.06567,2.4618,81.69,-0.2466,0.0594,0.306,1267.1527,0.204409,-425.418045,-425.407935,-425.406991,-425.45269,38.687,-2106.9624964491,-2121.0594861341,-2134.100378172,-1952.4497003611 -gdb_59112,CC(O)C1C(C)CC1C,2.00658,1.38116,1.00148,1.4747,88.25,-0.2533,0.065,0.3183,1342.79,0.227544,-389.48763,-389.476965,-389.476021,-389.522591,40.596,-2286.9609430631,-2302.48739825,-2316.714282298,-2119.531501719 -gdb_59113,CC(O)C1C(C)CC1O,2.03025,1.52051,1.12888,2.5204,81.46,-0.2473,0.059,0.3062,1223.8166,0.205134,-425.42047,-425.410581,-425.409637,-425.454432,38.453,-2108.4842057741,-2122.719874948,-2135.760766986,-1953.5428210391 -gdb_59114,CC(O)C1C(C)OC1C,2.00715,1.46166,0.98923,2.5411,81.61,-0.2371,0.0664,0.3035,1300.07,0.203541,-425.417294,-425.406788,-425.405844,-425.452758,39.006,-2106.4912371901,-2120.339733311,-2133.380625349,-1952.4923709731 -gdb_59115,CC(O)C1C(O)CC1O,2.31249,1.36091,1.0967,2.9703,74.39,-0.2498,0.0529,0.3027,1207.1168,0.181993,-461.347273,-461.33789,-461.336945,-461.381189,36.415,-1926.219196652,-1938.994652383,-1950.848924902,-1784.363884603 -gdb_59116,CC(O)C1C(O)CN1C,1.90555,1.64395,1.06969,3.0053,78.88,-0.2304,0.0694,0.2998,1225.8741,0.193648,-441.463491,-441.453879,-441.452935,-441.49759,36.679,-1986.876099119,-2000.3964080331,-2012.844304066,-1838.398057084 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-gdb_59161,CC(O)C1C2N1CC2=O,2.85599,1.18818,1.0939,2.9587,72.59,-0.246,-0.0262,0.2198,1184.3591,0.146127,-439.048343,-439.039581,-439.038637,-439.082077,32.804,-1727.052232615,-1737.551713203,-1747.627625216,-1605.0870733391 -gdb_59162,CC(O)C1C2NC(=O)C12,2.78258,1.22369,1.08365,4.0101,72.18,-0.2453,0.0072,0.2525,1181.5078,0.146749,-439.071843,-439.06308,-439.062136,-439.105734,32.839,-1741.798694115,-1752.297547194,-1762.373459207,-1619.9320537521 -gdb_59163,CC(O)C1C2OC(=N)C12,2.89781,1.19804,1.07018,3.9113,73.6,-0.2581,0.0167,0.2748,1196.2222,0.146307,-439.048835,-439.040085,-439.039141,-439.082837,32.796,-1727.3609670431,-1737.867977739,-1747.943889752,-1605.563980179 -gdb_59164,CC(O)C1C2OC(=O)C12,2.94019,1.19741,1.07678,3.8117,68.39,-0.274,-0.0007,0.2732,1172.512,0.134251,-458.953345,-458.944734,-458.943789,-458.987305,31.782,-1679.7110711281,-1689.4167528311,-1698.89904133,-1564.6252930191 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-gdb_59169,CC(C)N1C2CC(O)C12,2.45218,1.39504,1.14533,2.3027,82.62,-0.2268,0.0656,0.2924,1199.5082,0.1929,-404.302272,-404.292774,-404.291829,-404.336292,36.478,-2022.3855784111,-2035.9780508601,-2048.425319384,-1874.1139868371 -gdb_59170,CC(O)C1C2C(C)CN12,2.44677,1.25093,1.0906,1.8271,81.8,-0.2296,0.0661,0.2957,1258.5807,0.193335,-404.297492,-404.287732,-404.286788,-404.332254,36.597,-2019.386085391,-2032.814150482,-2045.262046515,-1871.580105495 -gdb_59171,CC(O)C1C2C(O)CN12,2.47564,1.31524,1.15785,1.4928,74.77,-0.2349,0.0547,0.2896,1174.3069,0.170109,-440.225604,-440.216321,-440.215376,-440.259667,35.112,-1837.94248555,-1849.892139437,-1861.153415951,-1702.812814963 -gdb_59172,CC(O)C1C2CC(C)C12,2.42377,1.3074,1.05425,1.6308,85.57,-0.246,0.0769,0.3228,1275.0014,0.205067,-388.261233,-388.251456,-388.250512,-388.295513,37.395,-2145.2374079041,-2159.543985595,-2172.584877633,-1990.751594703 -gdb_59173,CC(O)C1C2CC(C)N12,2.46638,1.35809,1.08855,1.4776,82.03,-0.2271,0.0731,0.3003,1228.6569,0.193031,-404.298851,-404.289021,-404.288076,-404.333354,36.793,-2020.2388701221,-2033.623009583,-2046.070278107,-1872.270365395 -gdb_59174,CC(O)C1C2CC(O)C12,2.53474,1.39128,1.10421,3.3043,78.26,-0.237,0.0608,0.2978,1187.5769,0.182238,-424.193919,-424.184865,-424.18392,-424.227369,35.363,-1966.6640342291,-1979.6465679301,-1991.500840449,-1824.772326658 -gdb_59175,CC(O)C1C2OC(C)C12,2.55224,1.32914,1.08189,2.4541,78.66,-0.2337,0.0728,0.3066,1219.1896,0.180926,-424.182559,-424.173135,-424.172191,-424.216472,35.81,-1959.5355319891,-1972.28588736,-1984.140787388,-1817.934361085 -gdb_59176,CC(C)C1C2CC1(C)C2,2.45489,1.30868,1.02222,0.2169,93.57,-0.2816,0.0862,0.3678,1326.7368,0.22862,-352.320914,-352.311233,-352.310289,-352.354997,38.069,-2319.0210053821,-2335.1655569341,-2349.392440982,-2151.2966348081 -gdb_59177,CC(C)C1C2CC1(C)O2,2.57001,1.27692,1.01443,1.948,85.92,-0.2286,0.0777,0.3063,1299.8905,0.203723,-388.237209,-388.227497,-388.226553,-388.271637,37.245,-2130.1621316881,-2144.5094974641,-2157.550389502,-1975.7691898191 -gdb_59178,CC(C)C1C2CC1(O)C2,2.51846,1.33189,1.04198,1.3051,86.17,-0.2577,0.0785,0.3362,1269.3435,0.205035,-388.249663,-388.240229,-388.239285,-388.283646,36.932,-2137.9771287741,-2152.4989420521,-2165.53983409,-1983.3049454 -gdb_59179,CC(C)C1N2CC1(O)C2,2.53335,1.35958,1.05213,1.6589,82.89,-0.2408,0.0681,0.3089,1241.9173,0.193594,-404.27772,-404.268399,-404.267455,-404.311592,36.083,-2006.978977443,-2020.6825189851,-2033.130415018,-1858.6145145371 -gdb_59180,CC(O)C1C2CC1(C)C2,2.50935,1.33065,1.04098,1.229,86.5,-0.2577,0.0762,0.334,1269.1219,0.205015,-388.247272,-388.237785,-388.236841,-388.28128,36.938,-2136.4767547551,-2150.965310056,-2164.006202094,-1981.820259106 -gdb_59181,CC(O)C1C2CC1(C)O2,2.62213,1.29787,1.03543,1.3145,78.9,-0.2304,0.0678,0.2983,1241.0463,0.180277,-424.162653,-424.153216,-424.152272,-424.196764,36.019,-1947.044337835,-1959.7865355891,-1971.641435617,-1805.567413713 -gdb_59182,CC(O)C1C2CC1(O)C2,2.59857,1.32366,1.04684,1.8621,79.35,-0.2551,0.079,0.3341,1226.5981,0.181403,-424.171863,-424.162642,-424.161698,-424.205788,35.756,-1952.823695725,-1965.701435423,-1977.556335451,-1811.2300549291 -gdb_59183,CC(O)C1N2CC1(C)C2,2.52299,1.35514,1.04776,1.1622,82.81,-0.2276,0.069,0.2966,1244.6287,0.193343,-404.272043,-404.262574,-404.261629,-404.306294,36.203,-2003.41660885,-2017.02727906,-2029.474547584,-1855.289971855 -gdb_59184,CC(O)C1N2CC1(O)C2,2.62058,1.347,1.19455,2.2245,75.48,-0.2454,0.056,0.3014,1148.0168,0.170312,-440.201324,-440.192434,-440.19149,-440.23488,34.611,-1822.70656703,-1834.9028319541,-1846.164735977,-1687.25874938 -gdb_59185,CC(C)C1C2CC1C2=O,3.29327,1.02942,0.9916,3.2284,83.29,-0.2381,0.0131,0.2512,1321.6921,0.181886,-387.061636,-387.052684,-387.05174,-387.095476,34.27,-2020.3311139451,-2033.3782810731,-2045.233181101,-1878.9401585561 -gdb_59186,CC(C)C1C2NC1C2=O,3.54422,1.02068,0.96865,2.0363,80.49,-0.2477,0.0022,0.2499,1314.3423,0.170467,-403.097761,-403.088928,-403.087984,-403.131375,33.488,-1894.395705226,-1906.6283656721,-1917.890269695,-1759.2403067701 -gdb_59187,CC(C)C1C2OC1C2=O,3.57582,1.02188,0.9714,3.0428,76.36,-0.2576,-0.0118,0.2458,1298.4329,0.157098,-422.97039,-422.961553,-422.960609,-423.004036,33.159,-1826.7401948821,-1838.081792548,-1848.750700566,-1698.342440847 -gdb_59188,CC(C)N1C2CC1C2=O,2.58141,1.30428,1.22065,1.9924,80.81,-0.2458,0.0043,0.2502,1165.2573,0.169505,-403.096857,-403.087961,-403.087017,-403.130544,33.798,-1893.82843709,-1906.0215644691,-1917.283468492,-1758.718846791 -gdb_59189,CC(O)C1C2CC1C2=O,3.41014,1.02566,0.99292,2.5212,76.29,-0.2416,0.01,0.2517,1274.7745,0.158413,-422.986213,-422.977529,-422.976585,-423.019789,33.047,-1836.6692697891,-1848.106876332,-1858.77578435,-1708.227590124 -gdb_59190,CC(O)C1C2NC1C2=O,3.68043,1.01706,0.97069,1.8569,73.5,-0.2506,-0.0006,0.25,1266.6808,0.146859,-439.022402,-439.013802,-439.012858,-439.055873,32.32,-1710.774021646,-1721.3751586921,-1731.451070705,-1588.6438275031 -gdb_59191,CC(O)C1C2OC1C2=O,3.71836,1.01879,0.97384,3.2049,69.45,-0.2603,-0.0146,0.2458,1250.5062,0.133465,-458.894862,-458.886255,-458.88531,-458.928368,31.998,-1643.0124622811,-1652.72065402,-1662.202942519,-1527.641795086 -gdb_59192,CN(C)C1C2NC1C2=O,3.85657,1.11478,0.9963,2.1331,77.79,-0.211,-0.0007,0.2104,1232.1277,0.15893,-419.122754,-419.11411,-419.113166,-419.156155,32.535,-1761.474866319,-1772.936945713,-1783.605853731,-1632.563182413 -gdb_59193,CN(C)C1C2OC1C2=O,3.80943,1.06663,1.01356,3.3297,73.57,-0.2293,-0.0136,0.2157,1235.6237,0.145292,-438.99632,-438.987651,-438.986707,-439.029828,32.061,-1694.4073319081,-1704.9651708331,-1715.041082846,-1572.300355598 -gdb_59194,CC(C)C1C2CC1C2C,2.66698,1.06371,1.02551,0.058,93.63,-0.2848,0.0906,0.3755,1401.023,0.228792,-352.313261,-352.303552,-352.302608,-352.347651,37.821,-2314.2186790051,-2330.3456603051,-2344.572544353,-2146.686953694 -gdb_59195,CC(C)C1C2CC1C2O,2.73411,1.06662,1.03322,1.6259,85.82,-0.2511,0.0721,0.3232,1343.6766,0.205183,-388.241111,-388.23171,-388.230766,-388.275175,36.634,-2132.6106718061,-2147.1531928811,-2160.194084919,-1977.9893166611 -gdb_59196,CC(C)C1C2OC1C2C,2.80435,1.05306,1.02417,1.8125,86.17,-0.2335,0.0855,0.319,1371.5381,0.204084,-388.229514,-388.219883,-388.218939,-388.263816,36.79,-2125.333449933,-2139.7316439381,-2152.772535976,-1970.8614419301 -gdb_59197,CC(C)C1C2OC1C2O,2.84231,1.07023,1.0412,1.6944,78.88,-0.2379,0.0629,0.3007,1308.0551,0.180649,-424.156463,-424.147162,-424.146218,-424.190405,35.464,-1943.160057125,-1955.987596103,-1967.842496131,-1801.5770839821 -gdb_59198,CC(C)N1C2CC1C2O,2.44217,1.32127,1.18999,2.0966,83.84,-0.1994,0.0712,0.2706,1207.7827,0.192775,-404.266621,-404.257269,-404.256325,-404.300789,36.237,-2000.014255052,-2013.6983438151,-2026.146239848,-1851.83553481 -gdb_59199,CC(O)C1C2CC1C2C,2.74329,1.0734,1.02826,1.2314,86.81,-0.2596,0.0773,0.3369,1350.0562,0.205311,-388.237817,-388.228354,-388.22741,-388.272117,36.592,-2130.5436571601,-2145.0472726771,-2158.088164715,-1976.070394139 -gdb_59200,CC(O)C1C2CC1C2O,2.78305,1.08664,1.04326,2.4093,79.02,-0.2533,0.0766,0.3299,1288.2895,0.181901,-424.166802,-424.157694,-424.15675,-424.200588,35.303,-1949.6478726761,-1962.596520891,-1974.451420919,-1807.967008129 -gdb_59201,CC(O)C1C2NC1C2O,2.8655,1.07922,1.04041,3.2965,75.95,-0.2363,0.0688,0.3051,1274.1476,0.170283,-440.203606,-440.194565,-440.193621,-440.237343,34.608,-1824.138542568,-1836.240053633,-1847.501957656,-1688.8043040471 -gdb_59202,CC(O)C1C2OC1C2C,2.88818,1.06327,1.02778,1.4554,79.22,-0.2337,0.0761,0.3098,1319.5917,0.180531,-424.154269,-424.144856,-424.143912,-424.188491,35.614,-1941.7833023791,-1954.540560349,-1966.395460377,-1800.3760317561 -gdb_59203,CC(O)C1C2OC1C2O,2.93009,1.07271,1.03823,3.1684,71.79,-0.2395,0.06,0.2995,1260.8844,0.15717,-460.081113,-460.07208,-460.071136,-460.114862,34.244,-1759.5440211261,-1770.761999519,-1781.430907537,-1630.9548768461 -gdb_59204,CC1C2OC1C2N(C)C,3.16223,1.05936,1.05377,1.9661,83.48,-0.2179,0.0723,0.2902,1321.1787,0.192618,-404.263124,-404.253795,-404.25285,-404.297019,35.532,-1997.8198560791,-2011.5183775491,-2023.965646073,-1849.46982588 -gdb_59205,CN(C)C1C2NC1C2O,3.03199,1.22465,1.00618,1.7893,80.62,-0.1951,0.0706,0.2656,1253.5327,0.182425,-420.305561,-420.296487,-420.295543,-420.339253,34.764,-1875.845284168,-1888.8146401801,-1900.669540208,-1733.745243609 -gdb_59206,CN(C)C1C2OC1C2O,2.97809,1.12204,1.08559,2.0458,76.15,-0.2096,0.0622,0.2719,1245.5673,0.168969,-440.18281,-440.173705,-440.17276,-440.216652,34.305,-1811.0888654041,-1823.150215893,-1834.411492407,-1675.820515328 -gdb_59207,CC(C)C1C2CC1C=C2,3.16363,1.19078,1.07491,0.2671,89.69,-0.2208,0.0197,0.2405,1263.1318,0.206531,-351.126383,-351.117715,-351.116771,-351.159564,34.796,-2197.293672017,-2212.2967846981,-2225.337676736,-2042.374250097 -gdb_59208,CC(C)C1C2OC1C=C2,3.32038,1.20215,1.08143,1.6934,81.97,-0.2338,0.0026,0.2363,1223.4453,0.182197,-387.04556,-387.037073,-387.036129,-387.078517,33.5,-2010.2432792611,-2023.5822380741,-2035.437138102,-1868.298233425 -gdb_59209,CC(O)C1C2CC1C=C2,3.26367,1.19037,1.08109,1.305,82.51,-0.2229,0.0155,0.2384,1214.4545,0.182991,-387.051789,-387.043352,-387.042408,-387.084807,33.615,-2014.152032822,-2027.5223670851,-2039.377267113,-1872.245265035 -gdb_59210,CC(O)C1C2OC1C=C2,3.44483,1.21014,1.09408,1.6367,74.95,-0.2339,0.0015,0.2353,1170.8247,0.15857,-422.970566,-422.96227,-422.961326,-423.003468,32.364,-1826.8506364661,-1838.531716501,-1849.200624519,-1697.9860157351 -gdb_59211,CC(C)C1C2CC1CC2,2.99046,1.15953,1.04262,0.1003,92.1,-0.2789,0.0841,0.363,1327.1355,0.230813,-352.356616,-352.347645,-352.346701,-352.390111,35.964,-2341.4243317,-2358.0144146421,-2372.24129869,-2173.330985834 -gdb_59212,CC(C)C1C2CC1OC2,3.10949,1.16174,1.04944,1.7403,84.92,-0.232,0.0823,0.3143,1282.3888,0.206644,-388.272425,-388.263686,-388.262742,-388.30582,34.537,-2152.2604886321,-2167.2184206651,-2180.259312703,-1997.2193299661 -gdb_59213,CC(C)C1C2CCC1O2,2.80601,1.23833,1.14744,1.815,84.01,-0.2403,0.0751,0.3154,1231.2117,0.206837,-388.279467,-388.270692,-388.269748,-388.312815,34.556,-2156.6794070101,-2171.6147487191,-2184.655640757,-2001.6087554211 -gdb_59214,CC(O)C1C2CC1CC2,3.08079,1.15862,1.04816,1.378,84.96,-0.2597,0.0766,0.3363,1278.0283,0.207281,-388.28248,-388.273735,-388.272791,-388.315814,34.79,-2158.5700916271,-2173.524258606,-2186.565150644,-2003.490654912 -gdb_59215,CC(O)C1C2CC1OC2,3.20871,1.16057,1.05557,2.0223,77.83,-0.2358,0.0726,0.3084,1233.4595,0.183123,-424.197978,-424.189488,-424.188544,-424.23113,33.343,-1969.21109326,-1982.547542037,-1994.402442065,-1827.1323880071 -gdb_59216,CC(O)C1C2CCC1O2,2.8823,1.23724,1.15483,1.4348,77.01,-0.2414,0.067,0.3085,1184.1026,0.183391,-424.203945,-424.195426,-424.194482,-424.237177,33.331,-1972.955439463,-1986.273690479,-1998.128590507,-1830.9269349301 -gdb_59217,CC(C)C1C2CC2C1=O,2.38296,1.43603,1.00465,3.0893,82.9,-0.2349,-0.0094,0.2255,1244.6921,0.181522,-387.09052,-387.081358,-387.080414,-387.124434,34.82,-2038.4560839011,-2051.3714741391,-2063.226374167,-1897.1115641781 -gdb_59218,CC(C)C1C2CN2C1=O,2.51823,1.41451,1.01396,3.8066,78.56,-0.2437,-0.0114,0.2322,1219.4089,0.170006,-403.136888,-403.127868,-403.126924,-403.170698,33.873,-1918.9482498691,-1931.0635661321,-1942.325470155,-1783.9158431771 -gdb_59219,CC(C)C1C2NC2C1=O,2.40164,1.45519,1.01651,3.5445,79.5,-0.2345,-0.0183,0.2162,1218.2018,0.16977,-403.123803,-403.114707,-403.113762,-403.15774,34.191,-1910.737294604,-1922.8049201831,-1934.066196697,-1775.7845815551 -gdb_59220,CC(C)C1C2OC2C1=O,2.43372,1.46035,1.02348,2.6623,75.52,-0.242,-0.0302,0.2118,1196.0434,0.157007,-423.004758,-422.995757,-422.994813,-423.038682,33.4,-1848.3064241941,-1859.5451103841,-1870.2140184021,-1720.0831176611 -gdb_59221,CC(C)C1N2CC2C1=O,2.40509,1.47936,1.02273,2.073,79.5,-0.2412,-0.0231,0.2181,1209.181,0.169796,-403.126354,-403.117317,-403.116373,-403.160144,33.978,-1912.338070063,-1924.4427186731,-1935.704622696,-1777.293113191 -gdb_59222,CC(C)N1C2CC2C1=O,2.58207,1.43407,1.16726,3.5493,79.51,-0.23,0.0156,0.2456,1152.481,0.170227,-403.146803,-403.137803,-403.136859,-403.180852,33.892,-1925.170001604,-1937.2978680471,-1948.55977207,-1790.2875695631 -gdb_59223,CC(O)C1C2CC2C1=O,2.52212,1.43533,1.19351,2.367,75.42,-0.2409,-0.0135,0.2274,1123.1269,0.158337,-423.016549,-423.007792,-423.006848,-423.050143,33.327,-1855.7053828131,-1867.097181199,-1877.766089217,-1727.27499831 -gdb_59224,CC(O)C1C2CN2C1=O,2.66506,1.42373,1.22189,3.0174,71.13,-0.2477,-0.0151,0.2326,1091.1826,0.146787,-439.063191,-439.054574,-439.05363,-439.096668,32.391,-1736.3694862471,-1746.95995564,-1757.035867653,-1614.2430571581 -gdb_59225,CC(O)C1C2NC2C1=O,2.48206,1.52357,1.19631,4.9438,72.21,-0.2432,-0.0271,0.2161,1089.9314,0.146873,-439.05176,-439.043323,-439.042378,-439.084883,32.153,-1729.196430868,-1739.899851881,-1749.975136385,-1606.8478635931 -gdb_59226,CC(O)C1C2OC2C1=O,2.51283,1.52809,1.20558,3.8613,68.15,-0.2503,-0.0393,0.211,1069.2276,0.133951,-458.930857,-458.922431,-458.921487,-458.964009,31.658,-1665.5996487361,-1675.4214196041,-1684.9043356121,-1550.006843355 -gdb_59227,CC(O)C1N2CC2C1=O,2.46505,1.45971,1.02876,2.54,72.68,-0.2434,-0.0252,0.2182,1168.3339,0.145963,-439.047847,-439.038934,-439.037989,-439.081939,32.925,-1726.740988151,-1737.1457148801,-1747.220999384,-1605.000477097 -gdb_59228,CN(C)C1C2CN2C1=O,2.57699,1.53134,1.08265,3.8662,76.09,-0.2224,-0.014,0.2084,1144.6941,0.158428,-419.166211,-419.157425,-419.156481,-419.199659,32.741,-1788.744524932,-1800.117498048,-1810.786406066,-1659.862333949 -gdb_59229,CN(C)C1C2NC2C1=O,2.52249,1.43288,1.16514,3.1302,76.45,-0.1968,-0.0209,0.1759,1137.0311,0.158216,-419.149626,-419.140594,-419.13965,-419.183697,33.282,-1778.337288167,-1789.5558940691,-1800.224802087,-1649.846035291 -gdb_59230,CN(C)C1C2OC2C1=O,2.52936,1.48661,1.17386,2.2647,72.33,-0.2034,-0.0319,0.1715,1105.4128,0.145451,-439.031031,-439.022102,-439.021158,-439.065107,32.476,-1716.188796807,-1726.5834833921,-1736.659395405,-1594.438245609 -gdb_59231,CC(C)C1C(O)C2CN12,2.40166,1.47369,1.07617,2.0168,81.62,-0.2328,0.0613,0.2942,1209.9817,0.193376,-404.303364,-404.293807,-404.292863,-404.337357,36.425,-2023.0708182391,-2036.6262676571,-2049.07416369,-1874.7822839221 -gdb_59232,CC(C)C1C2CC2C1C,2.29968,1.38434,1.0198,0.249,91.96,-0.249,0.0818,0.3307,1314.2277,0.228306,-352.336941,-352.326965,-352.326021,-352.371377,38.642,-2329.0780921251,-2345.0375285221,-2359.26441257,-2161.5752322281 -gdb_59233,CC(C)C1C2CC2C1O,2.39234,1.40382,1.04582,1.2403,85.01,-0.2465,0.0609,0.3074,1254.3679,0.204911,-388.265178,-388.255478,-388.254534,-388.299437,37.289,-2147.7129309091,-2162.0678267931,-2175.108718831,-1993.2139400191 -gdb_59234,CC(C)C1C2NC2C1O,2.47142,1.40922,1.05824,2.5977,81.4,-0.2371,0.0719,0.309,1225.6747,0.194152,-404.308519,-404.299273,-404.298329,-404.342264,35.906,-2026.305627134,-2040.0562318511,-2052.504127884,-1877.8614705851 -gdb_59235,CC(C)C1C2OC2C1C,2.4277,1.30438,1.1725,1.7604,84.71,-0.2474,0.0787,0.3261,1232.1786,0.204358,-388.257557,-388.247864,-388.24692,-388.291971,36.92,-2142.9306848201,-2157.2899732671,-2170.330865305,-1988.528957825 -gdb_59236,CC(C)C1C2OC2C1O,2.4868,1.4207,1.06185,1.7422,77.55,-0.2503,0.0743,0.3247,1205.3031,0.181176,-424.190685,-424.181463,-424.180519,-424.224513,35.288,-1964.634670123,-1977.5117823121,-1989.36668234,-1822.9801609541 -gdb_59237,CC(O)C1C(C)C2CN12,2.39626,1.40408,1.19556,0.2883,81.08,-0.2276,0.0707,0.2983,1181.7994,0.193652,-404.299811,-404.290295,-404.289351,-404.333825,36.371,-2020.841278762,-2034.4224560491,-2046.870352082,-1872.565922134 -gdb_59238,CC(O)C1C(O)C2CN12,2.46082,1.46077,1.07321,2.2613,74.29,-0.2423,0.0481,0.2904,1167.668,0.169951,-440.229088,-440.219796,-440.218852,-440.263044,35.094,-1840.1287269061,-1852.072733212,-1863.3346372351,-1704.931912856 -gdb_59239,CC(O)C1C2CC2C1C,2.35804,1.41005,1.036,1.1607,85.05,-0.2496,0.0755,0.3251,1256.4992,0.20488,-388.263821,-388.254127,-388.253183,-388.297959,37.4,-2146.8614011961,-2161.220062134,-2174.260954172,-1992.286481717 -gdb_59240,CC(O)C1C2CC2C1O,2.58032,1.40344,1.26371,2.5567,77.82,-0.2431,0.0577,0.3008,1124.8796,0.182654,-424.194205,-424.185326,-424.184382,-424.227207,35.188,-1966.8435018031,-1979.9358495791,-1991.790749607,-1824.6706702001 -gdb_59241,CC(O)C1C2CN2C1C,2.45473,1.38369,1.03644,1.747,81.06,-0.2262,0.0659,0.2921,1236.8823,0.193409,-404.302182,-404.292639,-404.291695,-404.336219,36.491,-2022.3291026011,-2035.893337145,-2048.341233178,-1874.0681786801 -gdb_59242,CC(O)C1C2NC2C1C,2.40126,1.42844,1.05199,1.4458,81.85,-0.2248,0.0781,0.3029,1226.4199,0.193475,-404.303907,-404.29434,-404.293396,-404.337996,36.615,-2023.411555626,-2036.960729954,-2049.408625987,-1875.183262173 -gdb_59243,CC(O)C1C2NC2C1O,2.59153,1.47766,1.3102,3.8873,74.14,-0.2392,0.0653,0.3045,1075.927,0.172019,-440.240599,-440.232342,-440.231398,-440.272992,33.082,-1847.351983005,-1859.945461126,-1871.207365149,-1711.174372388 -gdb_59244,CC(O)C1C2OC2C1C,2.43662,1.43355,1.0565,1.0077,77.96,-0.249,0.0735,0.3225,1205.3342,0.180649,-424.188261,-424.178783,-424.177839,-424.222359,35.84,-1963.1135883071,-1975.8300581921,-1987.68495822,-1821.6285065681 -gdb_59245,CC(O)C1C2OC2C1O,2.61564,1.48791,1.31682,3.1204,70.17,-0.251,0.074,0.3249,1055.8792,0.159011,-460.121794,-460.113533,-460.112589,-460.154245,32.68,-1785.0717147551,-1796.7741300961,-1807.4430381141,-1655.668063793 -gdb_59246,CC(C)C1C2CC=CC12,2.67168,1.28234,1.14804,0.1752,89.73,-0.2222,0.0222,0.2444,1232.294,0.206375,-351.161204,-351.152194,-351.15125,-351.194775,35.344,-2219.144162906,-2233.9326675091,-2246.973559547,-2064.4694694961 -gdb_59247,CC(C)C1C2OC=NC12,2.85785,1.3337,1.18768,1.421,77.58,-0.24,0.0146,0.2547,1147.4026,0.171362,-403.149067,-403.140511,-403.139567,-403.182798,32.448,-1926.5906819801,-1938.9971624191,-1950.259066442,-1791.5087020771 -gdb_59248,CC(O)C1C2C=CCN12,2.82673,1.3342,1.20328,1.4132,79.45,-0.2155,0.01,0.2254,1137.4561,0.171255,-403.122597,-403.11406,-403.113116,-403.155647,33.2,-1909.9805187501,-1922.39892186,-1933.660825883,-1774.471205218 -gdb_59249,CC(O)C1C2CC=CC12,2.73847,1.28203,1.15748,1.5781,82.75,-0.2261,0.0215,0.2476,1185.3552,0.182851,-387.0856,-387.076803,-387.075859,-387.119128,34.169,-2035.3687396211,-2048.513170644,-2060.368070672,-1893.782001424 -gdb_59250,CC(O)C1C2OC=NC12,2.94234,1.32589,1.19059,2.7994,70.68,-0.2455,0.0117,0.2571,1103.3547,0.147716,-439.071762,-439.063426,-439.062482,-439.105317,31.316,-1741.7478658861,-1752.5146653081,-1762.590577321,-1619.6703824991 -gdb_59251,CN(C)C1C2OC=NC12,2.87504,1.48463,1.33143,1.7551,75.17,-0.2173,0.0201,0.2374,1052.7651,0.159736,-419.180592,-419.172257,-419.171313,-419.213601,31.306,-1797.768731861,-1809.424711536,-1820.093619554,-1668.611064427 -gdb_59252,CC(C)C1C2CCC12C,2.34101,1.24739,1.04397,0.2559,93.01,-0.2377,0.0841,0.3218,1347.7069,0.22815,-352.342487,-352.33239,-352.331445,-352.377102,38.887,-2332.5582570391,-2348.4417648471,-2362.668021386,-2165.167721253 -gdb_59253,CC(C)C1C2CCC12O,2.38074,1.26071,1.05038,1.3893,85.71,-0.2266,0.0765,0.3031,1296.6506,0.204662,-388.266441,-388.256717,-388.255772,-388.300773,37.602,-2148.5054747761,-2162.8453104441,-2175.885574973,-1994.0522920431 -gdb_59254,CC(C)C1C2COC12C,2.48633,1.26742,1.05096,1.4588,85.93,-0.2272,0.0797,0.3069,1298.1941,0.203948,-388.262223,-388.252307,-388.251362,-388.296875,37.426,-2145.8586418141,-2160.0779957541,-2173.118260283,-1991.6062619611 -gdb_59255,CC(C)C1C2OCC12C,2.40534,1.25305,1.05976,1.6908,85.75,-0.2276,0.077,0.3045,1303.5063,0.20393,-388.257956,-388.24803,-388.247086,-388.292722,37.358,-2143.181060911,-2157.3941397611,-2170.435031799,-1989.0002170841 -gdb_59256,CC(C)C1C2OCC12O,2.44466,1.26641,1.06471,1.1439,78.55,-0.2242,0.0621,0.2863,1253.1276,0.18048,-424.179431,-424.169927,-424.168983,-424.213685,36.048,-1957.5726838371,-1970.272838488,-1982.1277385161,-1816.1854935021 -gdb_59257,CC(O)C1C2CCC12C,2.39133,1.23908,1.07555,1.5281,85.97,-0.2373,0.0766,0.3139,1294.2437,0.204491,-388.267314,-388.257359,-388.256415,-388.302198,37.791,-2149.053290133,-2163.248171222,-2176.28906326,-1994.946492368 -gdb_59258,CC(O)C1C2CCC12O,2.44733,1.24416,1.06191,1.1249,78.43,-0.2402,0.0693,0.3095,1251.6712,0.181043,-424.19034,-424.180782,-424.179838,-424.224596,36.535,-1964.4181795181,-1977.0844486831,-1988.939348711,-1823.0322442011 -gdb_59259,CC(O)C1C2COC12C,2.54986,1.27604,1.05663,1.6596,79.1,-0.2288,0.0764,0.3052,1249.984,0.18046,-424.186036,-424.176375,-424.17543,-424.22049,36.212,-1961.7173807821,-1974.31901652,-1986.173289039,-1820.455692247 -gdb_59260,CC(O)C1C2OCC12C,2.4634,1.24775,1.10461,2.5575,78.68,-0.2296,0.0704,0.3,1244.4417,0.180567,-424.182788,-424.173115,-424.172171,-424.217403,36.143,-1959.6792315501,-1972.2733371801,-1984.128237208,-1818.5185719641 -gdb_59261,CC(O)C1C2OCC12O,2.50895,1.25733,1.12776,2.1419,71.41,-0.2268,0.0601,0.2869,1188.7874,0.157089,-460.104268,-460.095031,-460.094086,-460.138319,34.831,-1774.0739920211,-1785.1639585781,-1795.8322390871,-1645.6743554591 -gdb_59262,CC(O)C1N2CCC12C,2.50914,1.25606,1.06973,0.3435,82.09,-0.225,0.0715,0.2966,1267.1052,0.192843,-404.305828,-404.296039,-404.295095,-404.340397,36.994,-2024.617000415,-2038.026867745,-2050.474763778,-1876.689911282 -gdb_59263,CC(C)C1C2CCCC12,2.51691,1.2276,1.10558,0.2362,91.67,-0.2552,0.0754,0.3306,1304.2032,0.230258,-352.366737,-352.357144,-352.3562,-352.401356,36.928,-2347.775350289,-2363.9751226331,-2378.202006681,-2180.3873245391 -gdb_59264,CC(C)C1C2CCOC12,2.71735,1.23862,1.1017,1.397,84.97,-0.2321,0.0826,0.3147,1260.4363,0.206265,-388.284966,-388.275727,-388.274783,-388.319159,35.256,-2160.1300790011,-2174.7742565341,-2187.815148572,-2005.5896725171 -gdb_59265,CC(C)C1C2COCC12,2.62073,1.2705,1.15321,1.4178,84.91,-0.2435,0.0781,0.3216,1233.5699,0.206546,-388.28934,-388.280182,-388.279238,-388.323156,35.14,-2162.874803367,-2177.5698091291,-2190.610701167,-2008.0978259901 -gdb_59266,CC(C)C1C2OCOC12,2.84248,1.26854,1.12705,1.0231,77.92,-0.2453,0.0862,0.3315,1205.0696,0.182151,-424.205862,-424.196899,-424.195955,-424.240082,33.637,-1974.1583742161,-1987.198011236,-1999.0529112641,-1832.749848575 -gdb_59267,CC(C)N1C2COCC12,2.67679,1.35131,1.20939,0.6901,82.15,-0.2205,0.0811,0.3016,1174.0066,0.194429,-404.326686,-404.317709,-404.316765,-404.360184,34.384,-2037.705583137,-2051.624987775,-2064.072883808,-1889.106431865 -gdb_59268,CC(O)C1C2CCCC12,2.62219,1.25964,1.14521,1.4064,84.7,-0.2488,0.0746,0.3235,1234.3795,0.207194,-388.291824,-388.282623,-388.281679,-388.326077,35.577,-2164.4335357231,-2179.101558598,-2192.142450636,-2009.930779779 -gdb_59269,CC(O)C1C2CCCN12,2.63928,1.28831,1.16894,1.4576,81.21,-0.222,0.0726,0.2946,1200.3912,0.195243,-404.329279,-404.320151,-404.319206,-404.363277,34.824,-2039.3327139741,-2053.1573647531,-2065.604633277,-1891.047317202 -gdb_59270,CC(O)C1C2CCOC12,2.94624,1.31955,1.23426,2.0545,77.68,-0.2415,0.075,0.3165,1141.5484,0.183827,-424.210918,-424.202419,-424.201474,-424.244055,33.243,-1977.3310597201,-1990.6618609161,-2002.516133435,-1835.2429418321 -gdb_59271,CC(O)C1C2COCC12,2.68386,1.28122,1.17219,2.724,77.94,-0.244,0.0711,0.3151,1180.6478,0.183084,-424.214335,-424.205409,-424.204465,-424.248218,33.929,-1979.4752579731,-1992.5381128261,-2004.393012854,-1837.855261799 -gdb_59272,CC(O)C1C2OCOC12,2.92496,1.26453,1.13283,2.2738,70.83,-0.2451,0.0725,0.3176,1157.0335,0.158686,-460.128943,-460.120284,-460.11934,-460.162678,32.429,-1789.5577765961,-1801.0104433551,-1811.6793513731,-1660.9598471901 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-gdb_59393,CC(C)C1NC1(C)C#C,2.77514,0.96069,0.9388,0.9425,90.2,-0.2351,0.0391,0.2742,1437.2608,0.191064,-367.16811,-367.157388,-367.156444,-367.203605,39.862,-2074.873568716,-2087.6985976581,-2100.146493691,-1927.783576589 -gdb_59394,CC(C)C1NC1(C)C#N,2.77394,0.96629,0.94352,3.2817,84.65,-0.2657,0.0184,0.2841,1407.3887,0.180804,-383.275166,-383.26479,-383.263846,-383.310556,37.734,-1993.448000876,-2005.6009676791,-2017.455867707,-1852.6694942711 -gdb_59395,CC(C)C1OC1(C)C#C,2.86349,0.95324,0.93736,1.8112,86.15,-0.2564,0.0291,0.2855,1426.407,0.178171,-387.049644,-387.038992,-387.038048,-387.085195,39.161,-2012.8060260171,-2024.7864278451,-2036.641327873,-1872.488738527 -gdb_59396,CC(C)C1OC1(C)C#N,2.86461,0.95751,0.94066,4.372,80.71,-0.2909,0.0079,0.2988,1397.8539,0.167867,-403.155412,-403.145114,-403.14417,-403.190732,37.1,-1930.5722265851,-1941.885586346,-1953.147490369,-1796.4873584831 -gdb_59397,CC(C)N1CC1(C)C#C,2.7196,1.0262,0.99627,1.4517,90.43,-0.2291,0.0461,0.2752,1379.1151,0.190295,-367.157932,-367.147326,-367.146382,-367.192981,39.877,-2068.486782114,-2081.3846021001,-2093.832498133,-1921.116920973 -gdb_59398,CC(C)N1CC1(C)C#N,2.71787,1.03207,1.00154,4.8244,84.79,-0.2511,0.0264,0.2775,1350.286,0.180076,-383.265701,-383.255432,-383.254488,-383.300618,37.768,-1987.508628191,-1999.728738457,-2011.583638485,-1846.433309829 -gdb_59399,CC(O)C1CC1(C)C#C,2.75779,0.99016,0.95042,1.351,86.15,-0.2386,0.0539,0.2925,1391.2066,0.178894,-387.048634,-387.03802,-387.037076,-387.083938,39.527,-2012.172241927,-2024.176489097,-2036.031389125,-1871.699959714 -gdb_59400,CC(O)C1CC1(C)C#N,2.76511,0.99809,0.95417,4.006,80.58,-0.274,0.036,0.3099,1360.6407,0.168854,-403.157319,-403.147129,-403.146185,-403.192378,37.255,-1931.768886248,-1943.150016981,-1954.411921004,-1797.520238297 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-gdb_59433,CC(O)C1OC11COC1,3.42391,0.99545,0.88891,2.5197,71.92,-0.2525,0.0597,0.3122,1358.1167,0.156654,-460.112754,-460.103323,-460.102379,-460.147768,34.043,-1779.3990333951,-1790.367263206,-1801.036171224,-1651.603688 -gdb_59434,CC(C)C1CC1C(C)=O,2.56487,1.07062,0.94237,2.4691,87.38,-0.2398,-0.0105,0.2293,1417.1115,0.203136,-388.315371,-388.304703,-388.303758,-388.35135,38.996,-2179.2094901461,-2192.9569573181,-2205.997221847,-2025.7898147361 -gdb_59435,CC(C)C1CC1C(N)=O,2.5973,1.08961,1.00366,3.2398,82.25,-0.2394,0.0282,0.2676,1340.9358,0.193031,-404.375307,-404.364923,-404.363978,-404.411132,38.502,-2068.2156982261,-2081.2521977011,-2093.699466225,-1921.0767603971 -gdb_59436,CC(C)C1CN1C(C)=O,2.39049,1.26099,1.08224,3.2372,83.65,-0.24,0.0167,0.2567,1274.2549,0.191942,-404.36175,-404.351308,-404.350364,-404.397295,37.875,-2059.708558713,-2072.7086626661,-2085.156558699,-1912.393918364 -gdb_59437,CC(C)C1CN1C(N)=O,2.40169,1.305,1.11213,3.2492,79.72,-0.2418,0.0444,0.2862,1223.239,0.18214,-420.426615,-420.416763,-420.415819,-420.461027,37.076,-1951.8077586541,-1964.2889126641,-1976.143812692,-1810.1595245751 -gdb_59438,CC(C)C1NC1C(C)=O,2.62295,1.05803,0.93939,3.6531,84.03,-0.2387,-0.0166,0.2221,1407.872,0.19157,-404.351749,-404.341177,-404.340233,-404.387803,38.225,-2053.432841204,-2066.3513689871,-2078.79926502,-1906.4376029361 -gdb_59439,CC(C)C1NC1C(N)=O,2.66859,1.06659,0.94937,4.4896,80.32,-0.2411,0.022,0.2631,1367.0575,0.181095,-420.422708,-420.412105,-420.41116,-420.459145,38.013,-1949.3560809911,-1961.3659757421,-1973.220248261,-1808.978552637 -gdb_59440,CC(C)C1OC1C(C)=O,2.63446,1.05778,0.9531,3.2308,80.11,-0.2491,-0.028,0.2211,1387.1538,0.178659,-424.233979,-424.223452,-424.222508,-424.27011,37.527,-1991.802044769,-2003.860257713,-2015.715157741,-1851.592688827 -gdb_59441,CC(C)C1OC1C(N)=O,2.71852,1.05719,0.95866,3.995,76.59,-0.2513,0.0074,0.2588,1351.5174,0.168488,-440.305113,-440.294756,-440.293812,-440.341057,37.169,-1887.8350986311,-1899.110807852,-1910.372711875,-1753.885772473 -gdb_59442,CC(C)N1CC1C(C)=O,2.69894,1.10822,0.97998,1.6201,84.95,-0.2261,-0.0235,0.2025,1359.2191,0.191124,-404.348307,-404.33782,-404.336876,-404.38399,38.18,-2051.272955226,-2064.2448212741,-2076.692717307,-1904.044911119 -gdb_59443,CC(C)N1CC1C(N)=O,2.66737,1.14005,1.00758,2.6743,80.92,-0.2235,0.0151,0.2386,1306.0433,0.180911,-420.420072,-420.40974,-420.408796,-420.455435,37.833,-1947.7019672671,-1959.8819169571,-1971.736816985,-1806.6504942471 -gdb_59444,CC([NH3+])C1CC1C([O-])=O,2.75402,1.16713,0.91068,6.5574,75.88,-0.2409,0.0289,0.2698,1313.1832,0.171153,-440.310973,-440.301749,-440.300804,-440.345248,34.768,-1891.5123013711,-1903.4989782891,-1914.7602548031,-1756.5156626921 -gdb_59445,CC([NH3+])C1NC1C([O-])=O,2.85211,1.16391,0.90892,7.0473,72.57,-0.2375,0.0208,0.2583,1296.3575,0.159787,-456.349681,-456.340582,-456.339638,-456.383835,33.962,-1767.197748399,-1778.3736836891,-1789.042591707,-1638.502555098 -gdb_59446,CC([NH3+])C1OC1C([O-])=O,2.86424,1.18113,0.92467,7.0632,68.83,-0.2505,0.0102,0.2607,1268.1541,0.14684,-476.228938,-476.219894,-476.21895,-476.263152,33.281,-1703.7013677071,-1714.0232632481,-1724.0991752611,-1581.7813890791 -gdb_59447,CC(O)C1CC1C(C)=O,2.95833,1.08847,0.89891,3.4171,80.57,-0.2444,-0.024,0.2204,1380.024,0.180187,-424.241406,-424.231225,-424.230281,-424.277203,37.248,-1996.4625541121,-2008.73788517,-2020.592785198,-1856.0436101641 -gdb_59448,CC(O)C1CC1C(N)=O,2.6375,1.16308,0.91826,4.2852,75.78,-0.2339,0.0316,0.2655,1316.4075,0.170241,-440.309159,-440.29947,-440.298526,-440.344044,36.418,-1890.3740000451,-1902.0688852781,-1913.330789301,-1755.760141856 -gdb_59449,CC(O)C1CN1C(C)=O,2.55095,1.34169,1.11836,2.5074,76.7,-0.2469,0.0032,0.2501,1193.6873,0.169172,-440.295364,-440.285584,-440.28464,-440.330066,35.823,-1881.7175133901,-1893.355295304,-1904.617199327,-1746.9888210541 -gdb_59450,CC(O)C1CN1C(N)=O,2.59341,1.36926,1.13044,3.0914,72.94,-0.2446,0.0321,0.2767,1153.9706,0.159108,-456.361709,-456.352413,-456.351469,-456.395531,35.154,-1774.7454266511,-1785.7977426681,-1796.4666506861,-1645.8419003621 -gdb_59451,CC(O)C1NC1C(C)=O,2.61485,1.09461,0.96435,4.4839,76.83,-0.2388,-0.0147,0.2241,1342.7967,0.167945,-440.275642,-440.265269,-440.264325,-440.311816,37.07,-1869.341780892,-1880.607449969,-1891.869353992,-1735.5367818041 -gdb_59452,CC(O)C1NC1C(N)=O,2.79829,1.14074,0.90076,4.9889,72.52,-0.2299,0.028,0.2579,1310.944,0.158896,-456.347879,-456.338295,-456.337351,-456.382597,35.664,-1766.066977181,-1776.938570606,-1787.607478624,-1637.725698956 -gdb_59453,CC(O)C1OC1C(C)=O,2.65585,1.07262,0.96842,3.3444,73,-0.2503,-0.0276,0.2227,1333.5431,0.15505,-460.157298,-460.14698,-460.146036,-460.193444,36.358,-1807.3507942911,-1817.762423619,-1828.431331637,-1680.265789084 -gdb_59454,CC(O)C1OC1C(N)=O,2.7531,1.16945,0.92849,5.2064,68.7,-0.2423,0.0189,0.2612,1275.0114,0.145875,-476.227739,-476.218184,-476.21724,-476.262487,35.042,-1702.9489844161,-1712.9502228581,-1723.0261348711,-1581.364095594 -gdb_59455,C[NH+](C)C1CC1C([O-])=O,2.80796,1.17395,1.01769,6.0348,76.59,-0.2485,0.0238,0.2723,1253.845,0.170369,-440.300795,-440.291533,-440.290589,-440.334751,34.498,-1885.1255147691,-1897.0883463451,-1908.350250368,-1749.9287007191 -gdb_59456,CC(C)C1CC1C(C)C,2.49465,0.96974,0.79391,0.0266,96.92,-0.2636,0.0818,0.3454,1631.5785,0.249973,-353.561507,-353.55012,-353.549176,-353.598003,42.827,-2469.652658305,-2486.5037849911,-2501.916661049,-2290.0715051761 -gdb_59457,CC(C)C1CC1C(C)O,2.69984,0.95515,0.88296,1.4538,89.6,-0.2571,0.0746,0.3318,1525.4268,0.226901,-389.487417,-389.476417,-389.475472,-389.523392,41.359,-2286.8272836461,-2302.1435233181,-2316.369779857,-2120.0341364281 -gdb_59458,CC(C)C1OC1C(C)C,2.57811,0.97589,0.81067,1.6914,89.64,-0.2555,0.0747,0.3302,1584.6077,0.225869,-389.491077,-389.479822,-389.478877,-389.527747,41.281,-2289.1239665861,-2304.2801914631,-2318.506448002,-2122.766938123 -gdb_59459,CC(C)C1OC1C(C)O,2.90076,0.94984,0.91213,1.7104,82.37,-0.2604,0.0831,0.3435,1474.4155,0.203134,-425.417778,-425.407128,-425.406184,-425.453656,39.396,-2106.7949515461,-2120.553086371,-2133.593978409,-1953.0558740551 -gdb_59460,CC(O)C1CN1C(C)C,2.66275,1.06167,0.8465,1.541,87.04,-0.2248,0.0703,0.2952,1482.7825,0.214758,-405.525238,-405.514404,-405.51346,-405.560667,40.654,-2161.9561301911,-2176.487356104,-2190.121244147,-2001.197737026 -gdb_59461,CC(O)C1CC1C(C)O,2.7101,0.99186,0.90544,2.4946,82.49,-0.254,0.0764,0.3304,1453.4789,0.203434,-425.413359,-425.402611,-425.401667,-425.449144,40.173,-2104.0219892751,-2117.718628218,-2130.759520256,-1950.224553447 -gdb_59462,CC(O)C1NC1C(C)O,2.89077,0.95923,0.9072,3.7526,79.08,-0.249,0.0636,0.3126,1443.5045,0.192481,-441.459665,-441.44926,-441.448316,-441.495235,38.792,-1984.475249685,-1997.497943962,-2009.945839995,-1836.920273389 -gdb_59463,CC(O)C1OC1C(C)O,2.96842,0.94842,0.91831,2.0823,75.33,-0.262,0.0675,0.3296,1425.3946,0.179594,-461.34073,-461.330355,-461.329411,-461.376369,38.226,-1922.1134052651,-1934.266372068,-1946.121272096,-1781.339291223 -gdb_59464,CC(C)C1CC1C1CC1,2.83953,0.97185,0.8018,0.0614,94.01,-0.2433,0.0868,0.3302,1563.4685,0.228091,-352.337709,-352.327452,-352.326508,-352.373209,39.015,-2329.5600190371,-2345.3431254051,-2359.570009453,-2162.724828716 -gdb_59465,CC(C)C1CC1C1CO1,2.76874,1.05253,0.9558,1.5964,86.07,-0.2611,0.0825,0.3437,1393.6923,0.204422,-388.262014,-388.252113,-388.251168,-388.297017,37.06,-2145.7274924331,-2159.9562590081,-2172.996523537,-1991.6953682391 -gdb_59466,CC(C)C1CC1N1CC1,2.87056,1.02549,0.84918,1.0976,91.2,-0.232,0.0855,0.3174,1487.1714,0.216245,-368.373373,-368.363329,-368.362385,-368.408576,37.949,-2203.3353286691,-2218.3629142011,-2231.996802244,-2042.6911421421 -gdb_59467,CC(C)C1CN1C1CC1,2.93457,1.02945,0.84008,1.1775,91.07,-0.2234,0.0853,0.3087,1488.063,0.216159,-368.372863,-368.362813,-368.361869,-368.407928,38.137,-2203.015299079,-2218.0391195571,-2231.6730076,-2042.2845163101 -gdb_59468,CC(C)C1NC1C1CN1,2.87871,1.01458,0.9514,2.659,85.99,-0.2324,0.0696,0.302,1408.2009,0.206245,-384.425098,-384.415282,-384.414338,-384.460032,36.781,-2087.18906035,-2101.4705376811,-2114.511429719,-1932.753447869 -gdb_59469,CC(C)C1NC1C1CO1,3.02529,0.94869,0.79624,2.4747,83.04,-0.2464,0.0722,0.3186,1510.4396,0.192856,-404.303844,-404.293957,-404.293013,-404.339297,36.408,-2023.3720225591,-2036.720394007,-2049.16829004,-1875.999651382 -gdb_59470,CC(C)C1OC1C1CC1,3.04967,0.93276,0.799,1.8,86.97,-0.2525,0.0842,0.3367,1552.2151,0.204096,-388.2662,-388.256143,-388.255199,-388.301832,37.39,-2148.3542451071,-2162.4851202781,-2175.526012316,-1994.716824074 -gdb_59471,CC(C)C1OC1C1CN1,2.92142,1.01929,0.97311,1.6939,82.19,-0.244,0.0865,0.3305,1380.217,0.193346,-404.307413,-404.297635,-404.296691,-404.342499,36.112,-2025.6116021801,-2039.0283721091,-2051.476268142,-1878.0089352 -gdb_59472,CC(C)C1OC1C1CO1,3.10253,0.93918,0.80082,3.2008,79.38,-0.2651,0.0666,0.3317,1497.2102,0.180029,-424.186452,-424.176634,-424.175689,-424.22198,35.685,-1961.978424526,-1974.481541351,-1986.33581387,-1821.390680657 -gdb_59473,CC(C)N1CC1C1CN1,3.02936,1.01537,0.83758,0.5934,87.65,-0.2211,0.0757,0.2968,1464.9312,0.205054,-384.414656,-384.404748,-384.403803,-384.449708,37.124,-2080.636611372,-2094.8603578751,-2107.900622404,-1926.275044953 -gdb_59474,CC(C)N1CC1C1CO1,2.88273,1.08636,0.99316,1.4948,83.17,-0.2243,0.0835,0.3078,1338.6443,0.19249,-404.297042,-404.287323,-404.286379,-404.33177,36.204,-2019.103706341,-2032.5574993011,-2045.005395334,-1871.276391139 -gdb_59475,CC(O)C1CC1C1CC1,2.91917,0.99501,0.81355,1.3926,86.89,-0.2435,0.0759,0.3194,1503.0405,0.204411,-388.262394,-388.252248,-388.251304,-388.29827,37.911,-2145.965945853,-2160.040972723,-2173.081864761,-1992.481637016 -gdb_59476,CC(O)C1CC1C1CO1,2.86085,1.08338,0.96524,2.4794,78.99,-0.2554,0.0748,0.3302,1333.2234,0.180935,-424.187541,-424.177875,-424.17693,-424.222398,35.872,-1962.6617818271,-1975.26028002,-1987.114552539,-1821.6529794191 -gdb_59477,CC(O)C1CC1N1CC1,2.89352,1.07712,0.87269,1.8086,84.09,-0.231,0.076,0.307,1410.8508,0.192675,-404.298278,-404.288454,-404.287509,-404.333347,36.804,-2019.879307465,-2033.26721198,-2045.714480504,-1872.265972832 -gdb_59478,CC(O)C1CN1C1CC1,2.96722,1.04052,0.92537,1.5347,83.19,-0.2116,0.0709,0.2825,1388.2265,0.192575,-404.294538,-404.284718,-404.283773,-404.329644,37.002,-2017.532423805,-2030.922838356,-2043.37010688,-1869.942307005 -gdb_59479,CC(O)C1NC1C1CC1,2.6421,1.13825,0.89811,2.1873,82.69,-0.2451,0.0699,0.315,1380.9597,0.193533,-404.30419,-404.29439,-404.293446,-404.339355,36.826,-2023.589140673,-2036.992105404,-2049.440001437,-1876.036046904 -gdb_59480,CC(O)C1NC1C1CN1,2.97128,1.02087,0.95738,1.9725,78.99,-0.2332,0.0676,0.3008,1356.9312,0.182602,-420.34907,-420.339448,-420.338504,-420.384076,35.646,-1903.147573249,-1915.7730543291,-1927.627954357,-1761.872079516 -gdb_59481,CC(O)C1NC1C1CO1,2.70722,1.14005,0.89559,2.8209,75.13,-0.2513,0.0633,0.3146,1334.5371,0.169521,-440.226944,-440.217391,-440.216446,-440.261816,35.104,-1838.78334761,-1850.563574067,-1861.824850581,-1704.161331804 -gdb_59482,CC(O)C1OC1C1CC1,3.14415,0.92351,0.79942,0.9927,80.05,-0.2542,0.0711,0.3253,1512.8595,0.180489,-424.189196,-424.179361,-424.178417,-424.224663,36.246,-1963.700309222,-1976.192758394,-1988.0476584221,-1823.074287304 -gdb_59483,CC(O)C1OC1C1CN1,3.01803,1.01855,0.97837,0.8052,75.22,-0.2453,0.0673,0.3126,1331.1958,0.169812,-440.230226,-440.220689,-440.219745,-440.265164,34.933,-1840.8428321481,-1852.633098749,-1863.895002772,-1706.2622319361 -gdb_59484,CC(O)C1OC1C1CO1,2.84898,1.08947,1.00594,1.9346,72.08,-0.2597,0.0706,0.3303,1283.8606,0.156674,-460.109846,-460.100339,-460.099395,-460.144968,34.304,-1777.5742372231,-1788.4947763501,-1799.1636843681,-1649.8466628 -gdb_59485,CC(C)C1CC1CC#C,2.36166,1.08772,0.81837,0.5812,91.69,-0.2589,0.0549,0.3139,1487.3694,0.203382,-351.117798,-351.107311,-351.106367,-351.153304,39.467,-2191.906507252,-2205.7681810621,-2218.8090731,-2038.4460437571 -gdb_59486,CC(C)C1CC1CC#N,2.35295,1.10462,0.82701,3.8824,86.49,-0.2868,0.0353,0.3221,1450.2348,0.193232,-367.226719,-367.216623,-367.215678,-367.262047,37.314,-2111.6512436971,-2124.8690932731,-2137.316361797,-1964.4564575671 -gdb_59487,CC(C)C1CN1CC#C,2.39838,1.14631,0.84928,1.4166,88.7,-0.2296,0.044,0.2736,1426.9924,0.191345,-367.147936,-367.137597,-367.136653,-367.183283,38.581,-2062.2142021501,-2075.2795670391,-2087.727463072,-1915.0313386911 -gdb_59488,CC(C)C1CN1CC#N,2.40515,1.15768,0.85604,4.3853,83.51,-0.2485,0.0236,0.2721,1393.6383,0.181104,-383.255614,-383.245642,-383.244698,-383.290808,36.491,-1981.178944908,-1993.585425347,-2005.440325375,-1840.2774465391 -gdb_59489,CC(C)C1NC1CC#N,2.41433,1.09111,0.82664,3.4898,82.94,-0.264,0.0333,0.2974,1435.6622,0.181831,-383.270857,-383.260849,-383.259905,-383.3064,36.503,-1990.744064595,-2003.1279547101,-2014.982854738,-1850.061566867 -gdb_59490,CC(C)C1OC1CC#C,2.48828,1.06074,0.81929,1.3043,84.05,-0.2609,0.0459,0.3068,1459.1908,0.179246,-387.045414,-387.035085,-387.034141,-387.081262,37.875,-2010.151662947,-2022.334750182,-2034.18965021,-1870.02074563 -gdb_59491,CC(C)C1OC1CC#N,2.47094,1.07659,0.82753,2.3266,79.12,-0.2806,0.0246,0.3052,1422.7016,0.168913,-403.152885,-403.142896,-403.141952,-403.188704,35.833,-1928.9865113421,-1940.493771384,-1951.755675407,-1795.214770231 -gdb_59492,CC(C)N1CC1CC#C,2.52288,1.11431,0.84714,1.1858,88.98,-0.2265,0.0499,0.2764,1429.8163,0.19127,-367.153551,-367.143228,-367.142284,-367.188808,38.664,-2065.737665185,-2078.8130702181,-2091.260966251,-1918.498325916 -gdb_59493,CC(C)N1CC1CC#N,2.21661,1.1268,0.93383,3.989,83.49,-0.233,0.029,0.2621,1374.5342,0.181113,-383.255155,-383.245179,-383.244235,-383.291265,36.519,-1980.890918277,-1993.2948886801,-2005.149788708,-1840.564218152 -gdb_59494,CC(O)C1CC1CC#C,3.67781,0.80745,0.71467,1.9094,85.37,-0.2544,0.0582,0.3126,1619.9424,0.179646,-387.043057,-387.032645,-387.031701,-387.078873,38.397,-2008.672624234,-2020.803628222,-2032.65852825,-1868.521626629 -gdb_59495,CC(O)C1CC1CC#N,3.66303,0.81372,0.7185,4.974,80.13,-0.2752,0.0391,0.3143,1580.5432,0.169525,-403.152347,-403.142358,-403.141414,-403.187908,36.213,-1928.6489115001,-1940.156171542,-1951.418075565,-1794.715273067 -gdb_59496,CC(O)C1CN1CC#C,2.27092,1.18294,1.06695,1.4153,80.97,-0.2302,0.0407,0.2709,1272.873,0.167998,-403.073742,-403.063647,-403.062703,-403.108739,37.386,-1879.323566555,-1890.764310643,-1902.026214666,-1745.036013046 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-gdb_59517,CC(C)C1CC2(O)CC12,3.48133,1.00173,0.87423,1.1722,85.71,-0.2452,0.0812,0.3264,1421.9259,0.204364,-388.266169,-388.256427,-388.255483,-388.300306,37.793,-2148.3347923281,-2162.6633328341,-2175.704224872,-1993.7592453401 -gdb_59518,CC(C)C1OC2(C)CC12,3.43049,1.05653,0.91967,1.4682,86.3,-0.2276,0.0834,0.3111,1400.7218,0.203683,-388.267268,-388.257397,-388.256453,-388.30167,37.637,-2149.0244247191,-2163.2720165641,-2176.312908602,-1994.615167616 -gdb_59519,CC(C)N1CC2(O)CC12,3.57151,1.05864,0.91649,1.9151,83.22,-0.2031,0.0778,0.2808,1355.5179,0.192384,-404.3002,-404.290625,-404.289681,-404.334092,37.021,-2021.0853797631,-2034.629534019,-2047.077430052,-1872.733467037 -gdb_59520,CC(O)C1CC2(C)CC12,3.54743,0.99062,0.87142,1.6216,86.22,-0.2387,0.0739,0.3126,1437.3859,0.204352,-388.268879,-388.259009,-388.258065,-388.30329,37.816,-2150.0353417181,-2164.283561072,-2177.32445311,-1995.631732196 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-gdb_59525,CC(O)C1OC2(C)CC12,3.54306,1.04988,0.92258,1.2589,79.16,-0.2318,0.0691,0.3009,1352.6222,0.180156,-424.191046,-424.181427,-424.180483,-424.225239,36.436,-1964.861200872,-1977.489191988,-1989.344092016,-1823.435732488 -gdb_59526,CC(C)C1CC2(C1)CC2,3.82621,0.86125,0.77478,0.1557,94.15,-0.2593,0.085,0.3443,1611.3169,0.228065,-352.342929,-352.33297,-352.332026,-352.377764,38.535,-2332.8356160171,-2348.8057200671,-2363.032604115,-2165.5831322111 -gdb_59527,CC(C)C1CC2(CC2)O1,3.47533,1.00555,0.96539,1.4489,86.21,-0.2231,0.0795,0.3026,1386.093,0.204285,-388.268322,-388.258667,-388.257722,-388.303054,36.945,-2149.6858192051,-2164.0689529941,-2177.109217523,-1995.483640072 -gdb_59528,CC(C)C1CC2(CO2)C1,3.96176,0.86147,0.77323,1.8747,86.63,-0.2565,0.0765,0.333,1562.8234,0.204316,-388.269589,-388.259957,-388.259013,-388.30409,36.805,-2150.4808731081,-2164.8784396041,-2177.919331642,-1996.133739396 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-gdb_59545,CC(C)C1CC2CC12C,2.41819,1.28881,1.01232,0.2517,92.6,-0.2396,0.0824,0.322,1338.1816,0.228048,-352.343181,-352.333148,-352.332204,-352.377596,38.919,-2332.9937482851,-2348.9174166691,-2363.144300717,-2165.477710699 -gdb_59546,CC(C)C1CC2CC12O,2.4854,1.29411,1.01468,1.1654,85.3,-0.2423,0.0674,0.3097,1291.9063,0.204165,-388.266852,-388.256996,-388.256051,-388.301229,37.912,-2148.763380975,-2163.0203854551,-2176.060649984,-1994.3384361471 -gdb_59547,CC(C)C1CC2OC12C,2.47803,1.32734,1.01876,1.7136,85.5,-0.2429,0.0801,0.323,1291.2033,0.203687,-388.270589,-388.260712,-388.259768,-388.305016,37.57,-2151.108382108,-2165.3522088991,-2178.393100937,-1996.7148127301 -gdb_59548,CC(C)C1OC2CC12C,2.49277,1.32183,1.02733,1.6914,85.48,-0.2278,0.0745,0.3023,1290.6705,0.20376,-388.262695,-388.252814,-388.251869,-388.297135,37.569,-2146.1548260621,-2160.3961428171,-2173.436407346,-1991.7694143011 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-gdb_59709,CC(C)C1OCC2CC12,2.9504,1.26136,0.99982,1.4008,85.4,-0.2466,0.086,0.3326,1287.6914,0.206372,-388.295042,-388.286002,-388.285058,-388.328589,35.278,-2166.4528596851,-2181.2219115091,-2194.262803547,-2011.5070823871 -gdb_59710,CC(C)C1OCC2NC12,2.97344,1.28587,1.01113,2.6551,82.29,-0.237,0.072,0.309,1259.1214,0.194816,-404.333893,-404.324919,-404.323975,-404.367522,34.524,-2042.2280405001,-2056.1493276651,-2068.597223698,-1893.711092907 -gdb_59711,CC(C)C1OCC2OC12,3.01949,1.29247,1.01734,1.9392,78.48,-0.2528,0.0809,0.3337,1237.2703,0.181983,-424.217419,-424.208521,-424.207576,-424.251078,33.752,-1981.4104957291,-1994.4909208341,-2006.3451933531,-1839.649937539 -gdb_59712,CC(O)C1CCC2CC12,2.93382,1.19762,0.95978,1.5385,84.67,-0.2535,0.0732,0.3267,1312.6521,0.20678,-388.296362,-388.28729,-388.286346,-388.329897,35.759,-2167.281171565,-2182.030143101,-2195.071035139,-2012.327864159 -gdb_59713,CC(O)C1CCC2CN12,2.93685,1.25274,1.16567,0.7981,80.91,-0.2303,0.0783,0.3085,1193.4166,0.195533,-404.335197,-404.326408,-404.325464,-404.368414,34.616,-2043.0463122361,-2057.0836885661,-2069.531584599,-1894.270830935 -gdb_59714,CC(O)C1CCC2NC12,3.00401,1.21113,0.97246,2.0141,81.42,-0.2306,0.0718,0.3024,1282.9483,0.195474,-404.340012,-404.331078,-404.330134,-404.373472,34.933,-2046.0677680711,-2060.014155596,-2072.462051629,-1897.444771457 -gdb_59715,CC(O)C1CCC2OC12,3.05939,1.21422,0.97619,3.0254,77.58,-0.254,0.0705,0.3245,1262.7941,0.182602,-424.224327,-424.215464,-424.214519,-424.25781,34.184,-1985.7453279011,-1998.847715821,-2010.70198834,-1843.874328127 -gdb_59716,CC(O)C1CCN2CC12,3.03652,1.20205,0.96765,2.1575,80.98,-0.2262,0.0688,0.2951,1283.8605,0.195111,-404.332498,-404.323556,-404.322612,-404.365992,34.831,-2041.3526654451,-2055.294032898,-2067.741928931,-1892.751004137 -gdb_59717,CC(O)C1COC2CC12,3.02512,1.21709,0.9744,1.3295,77.23,-0.2292,0.0684,0.2976,1257.5773,0.182583,-424.210685,-424.201827,-424.200883,-424.244113,34.301,-1977.1848501231,-1990.290375588,-2002.145275616,-1835.279337354 -gdb_59718,CC(O)C1OCC2CC12,3.03169,1.26057,1.00822,1.4536,78.22,-0.2474,0.0754,0.3228,1238.2574,0.182619,-424.220266,-424.211395,-424.210451,-424.253737,34.202,-1983.197013852,-1996.2943817,-2008.149281728,-1841.3184839701 -gdb_59719,CC(O)C1OCC2NC12,3.06447,1.29833,1.02667,1.4435,75.2,-0.2366,0.0784,0.3151,1203.7353,0.171165,-440.259836,-440.251031,-440.250087,-440.293336,33.442,-1859.4233736381,-1871.672976827,-1882.93488085,-1723.940415484 -gdb_59720,CC(O)C1OCC2OC12,3.10461,1.29591,1.02917,2.6935,71.26,-0.2528,0.0695,0.3223,1185.6966,0.158379,-460.142899,-460.134244,-460.1333,-460.176307,32.599,-1798.3152922001,-1809.7704689951,-1820.4393770131,-1669.512167351 -gdb_59721,CC(C)C1CCC=C1C,2.11899,1.33904,1.07114,0.2637,94.32,-0.2236,0.0349,0.2585,1325.0394,0.228673,-352.387025,-352.376765,-352.375821,-352.421996,38.902,-2360.506252881,-2376.2874767221,-2390.51436077,-2193.339110299 -gdb_59722,CC(C)C1OCC=C1C,2.21999,1.39219,1.08846,1.6341,87.88,-0.2244,0.0243,0.2487,1268.3658,0.204423,-388.311686,-388.301638,-388.300694,-388.346446,37.37,-2176.8971194811,-2191.0336422331,-2204.074534271,-2022.7125106001 -gdb_59723,CC(O)C1CCC=C1C,2.28206,1.37784,0.90387,1.3841,88.32,-0.2231,0.0338,0.257,1349.0959,0.205225,-388.31446,-388.304567,-388.303623,-388.348963,37.648,-2178.637829447,-2192.8716160941,-2205.912508132,-2024.291950753 -gdb_59724,CC(O)C1OCC=C1C,2.25079,1.48941,0.95673,0.8751,81.51,-0.223,0.0242,0.2471,1269.2432,0.180921,-424.237764,-424.227991,-424.227047,-424.272362,36.217,-1994.1771663341,-2006.708521064,-2018.5634210921,-1853.005839095 -gdb_59725,CC(C)C1CC=CCO1,3.03581,1.13299,0.98555,1.0257,87.17,-0.2416,0.0255,0.2671,1333.6806,0.205831,-388.307215,-388.297754,-388.29681,-388.341321,36.153,-2174.091526742,-2188.5963972771,-2201.637289315,-2019.4965269751 -gdb_59726,CC(C)C1CCC=CC1,2.96121,1.0822,0.83974,0.2397,94.17,-0.2341,0.0341,0.2682,1470.4411,0.229975,-352.385418,-352.375736,-352.374792,-352.419895,37.646,-2359.4978459181,-2375.6417699611,-2389.868654009,-2192.0207138901 -gdb_59727,CC(C)C1CCN=CO1,3.15266,1.11311,1.00196,2.2797,82.83,-0.2442,0.0284,0.2726,1308.8118,0.195043,-404.376356,-404.367083,-404.366139,-404.41043,34.94,-2068.8739551671,-2082.6076171411,-2095.055513174,-1920.6362490791 -gdb_59728,CC(C)C1COC=NC1,3.14429,1.11332,0.86505,2.3571,82.38,-0.2424,0.0296,0.272,1376.4014,0.195147,-404.370056,-404.360742,-404.359798,-404.404317,34.947,-2064.920648467,-2078.6285825721,-2091.076478605,-1916.800286562 -gdb_59729,CC(O)C1CC=CCO1,3.14653,1.15889,1.00272,2.0646,80.04,-0.2451,0.0216,0.2666,1271.4675,0.182736,-424.236832,-424.227839,-424.226895,-424.270356,34.596,-1993.5923279461,-2006.6131396961,-2018.468039724,-1851.7470560411 -gdb_59730,CC(O)C1CCC=CC1,3.05622,1.0556,0.92689,1.2841,86.91,-0.2365,0.0301,0.2667,1379.7494,0.206689,-388.312701,-388.30333,-388.302386,-388.346618,36.348,-2177.5340411161,-2192.095387461,-2205.136279499,-2022.820442148 -gdb_59731,CC(O)C1CCN=CO1,3.27672,1.13394,1.0186,1.6441,75.79,-0.2498,0.0222,0.272,1249.4526,0.171786,-440.304487,-440.295647,-440.294702,-440.338043,33.468,-1887.4422779971,-1899.6699183711,-1910.931194885,-1751.9944603471 -gdb_59732,CC(O)C1COC=NC1,3.22803,1.11559,0.8706,2.7137,75.27,-0.2429,0.0274,0.2704,1323.641,0.17157,-440.296371,-440.287325,-440.286381,-440.330318,33.754,-1882.3494149531,-1894.447788473,-1905.709692496,-1747.146953322 -gdb_59733,CC(C)C1CCCC1=O,2.41916,1.31374,0.90655,2.6413,85.72,-0.2324,-0.0138,0.2186,1357.77,0.205451,-388.339458,-388.329839,-388.328895,-388.374167,36.572,-2194.324299429,-2208.7300235421,-2221.77091558,-2040.1076875891 -gdb_59734,CC(C)C1CCNC1=O,2.46209,1.34857,0.91816,3.5782,82.73,-0.2354,0.0352,0.2706,1319.411,0.195242,-404.410268,-404.400831,-404.399887,-404.444495,35.691,-2090.154040375,-2103.7847908731,-2116.232686906,-1942.0123431641 -gdb_59735,CC(C)C1CCOC1=N,2.51035,1.33058,0.92188,2.8654,83.34,-0.2558,0.03,0.2858,1318.1051,0.195003,-404.383353,-404.374067,-404.373123,-404.417406,35.308,-2073.2646356401,-2086.9901399971,-2099.43803603,-1925.0137518631 -gdb_59736,CC(C)C1CCOC1=O,2.52865,1.34239,0.92645,4.0679,78.31,-0.2605,0.014,0.2745,1295.5766,0.182791,-424.286494,-424.277318,-424.276374,-424.320529,34.392,-2024.7556799041,-2037.6616575071,-2049.516557535,-1883.2310650981 -gdb_59737,CC(C)C1COCC1=O,2.48047,1.32908,0.91501,1.7492,78.54,-0.2401,-0.0253,0.2148,1306.3581,0.181538,-424.254516,-424.245147,-424.244203,-424.28884,34.935,-2004.6891971021,-2017.474065468,-2029.3289654961,-1863.3459323971 -gdb_59738,CC(C)C1OCCC1=O,2.30662,1.47898,0.9915,1.8133,78.7,-0.2394,-0.025,0.2144,1248.211,0.181505,-424.258791,-424.249367,-424.248423,-424.293286,35.045,-2007.371798077,-2020.122153448,-2031.977053476,-1866.1358374111 -gdb_59739,CC(C)C1OCOC1=N,2.38719,1.49038,1.00826,1.7893,76.1,-0.2671,0.0188,0.2859,1215.273,0.170833,-440.307026,-440.297835,-440.296891,-440.341219,33.845,-1889.0355233481,-1901.0429080631,-1912.3048120861,-1753.9874289311 -gdb_59740,CC(C)C1OCOC1=O,2.41408,1.49089,1.00623,2.7574,71.28,-0.2697,0.0012,0.2709,1198.3009,0.158536,-460.208737,-460.199615,-460.198671,-460.243087,32.949,-1839.6292297421,-1850.791359834,-1861.460267852,-1711.417218371 -gdb_59741,CC(C)N1CCCC1=O,2.59714,1.29364,1.09124,3.5171,82.59,-0.2303,0.0361,0.2664,1248.4548,0.195018,-404.40938,-404.399853,-404.398908,-404.443856,35.443,-2089.596812383,-2103.1710870711,-2115.618355595,-1941.611364913 -gdb_59742,CC(C)N1CCNC1=O,2.65607,1.32943,1.11339,3.6917,79.18,-0.2298,0.0614,0.2911,1207.0271,0.184147,-420.466117,-420.456832,-420.455888,-420.500133,34.673,-1976.595619172,-1989.4325707851,-2001.287470813,-1834.698891529 -gdb_59743,CC(C)N1CCOC1=O,2.69501,1.33376,1.11997,4.6373,75.03,-0.2441,0.0536,0.2977,1186.28,0.171573,-440.344051,-440.334873,-440.333929,-440.378183,33.506,-1912.269044073,-1924.2845864051,-1935.546490428,-1777.182671607 -gdb_59744,CC(O)C1CCCC1=O,2.62974,1.28349,1.07027,2.5683,78,-0.2423,-0.0236,0.2187,1231.8284,0.182467,-424.268548,-424.259385,-424.258441,-424.302616,34.907,-2013.4944033901,-2026.4085386101,-2038.263438638,-1871.990496381 -gdb_59745,CC(O)C1CCNC1=O,2.6684,1.33225,1.09951,3.5627,75.18,-0.2458,0.0277,0.2735,1185.471,0.172466,-440.340358,-440.331444,-440.330499,-440.373941,33.878,-1909.9516533361,-1922.1328580441,-1933.394134558,-1774.520778429 -gdb_59746,CC(O)C1CCOC1=N,2.69325,1.31507,1.09306,2.8247,75.93,-0.2607,0.0191,0.2798,1189.9661,0.172176,-440.31432,-440.305548,-440.304603,-440.347783,33.465,-1893.6125739941,-1905.8828849801,-1917.144161494,-1758.106398007 -gdb_59747,CC(O)C1CCOC1=O,2.71029,1.33789,1.10954,3.5928,70.88,-0.2691,0.0057,0.2749,1162.6198,0.159936,-460.215822,-460.207146,-460.206202,-460.249253,32.634,-1844.0751310071,-1855.5171301131,-1866.1860381311,-1715.286438865 -gdb_59748,CC(O)C1COCC1=O,2.69539,1.29927,1.08458,1.3351,70.84,-0.248,-0.0343,0.2137,1178.9161,0.158506,-460.182417,-460.173486,-460.172541,-460.216262,33.312,-1823.1131928621,-1834.395177173,-1845.063457682,-1694.584289446 -gdb_59749,CC(O)C1OCCC1=O,2.44811,1.4685,1.19527,0.7061,70.92,-0.2413,-0.0298,0.2115,1119.2066,0.158257,-460.185244,-460.176202,-460.175258,-460.2192,33.62,-1824.8871608051,-1836.099491617,-1846.768399635,-1696.427910888 -gdb_59750,CC(O)C1OCOC1=N,2.55256,1.381,1.09822,2.7189,68.69,-0.2681,0.014,0.2821,1144.1763,0.147314,-476.233926,-476.225003,-476.224059,-476.26801,32.53,-1706.8313825991,-1717.229206729,-1727.305118742,-1584.829827801 -gdb_59751,CC(O)C1OCOC1=O,2.48093,1.53892,1.23308,1.6923,63.69,-0.2637,-0.0021,0.2616,1059.4467,0.13528,-496.135594,-496.126881,-496.125937,-496.169256,31.544,-1657.3981061061,-1667.039154382,-1676.52207039,-1541.8693066431 -gdb_59752,CN(C)C1CCOC1=O,2.38339,1.52927,1.0744,4.0592,75.33,-0.2274,0.0062,0.2336,1174.1388,0.171392,-440.31087,-440.301827,-440.300883,-440.345249,33.221,-1891.4476679441,-1903.5479239911,-1914.809828014,-1756.5162902011 -gdb_59753,CN(C)C1CNCC1=O,2.53201,1.39043,0.94713,2.4262,79.3,-0.2118,-0.0222,0.1897,1270.4107,0.182888,-420.401686,-420.392444,-420.3915,-420.435809,34.691,-1936.164586793,-1949.028521293,-1960.883421321,-1794.335002613 -gdb_59754,CN(C)C1COCC1=O,2.56505,1.40054,0.95244,1.8063,75.94,-0.2196,-0.0287,0.1909,1246.6943,0.170098,-440.280429,-440.271335,-440.270391,-440.314361,33.764,-1872.3456664751,-1884.4139195631,-1895.675823586,-1737.133792209 -gdb_59755,CC(C)C1CCCC1C,2.01169,1.3413,1.09635,0.1559,94.35,-0.2882,0.0687,0.3569,1344.9017,0.253006,-353.581871,-353.571434,-353.57049,-353.616927,40.135,-2482.431251581,-2499.8785118171,-2515.291387875,-2301.946485492 -gdb_59756,CC(C)C1CCCC1O,2.41713,1.22722,0.9435,1.4666,87.94,-0.2554,0.0607,0.3161,1383.0982,0.22909,-389.514058,-389.503739,-389.502795,-389.549582,39.049,-2303.544750915,-2319.2883242161,-2333.515208264,-2136.4685971381 -gdb_59757,CC(C)C1CCOC1C,2.14313,1.36468,1.12711,1.2843,87.85,-0.2407,0.0737,0.3145,1281.8987,0.229124,-389.509003,-389.498878,-389.497934,-389.543743,38.457,-2300.3726929201,-2316.2380029671,-2330.464887015,-2132.8045720871 -gdb_59758,CC(C)C1COCC1C,2.09663,1.37873,1.132,1.6621,87.56,-0.2384,0.0699,0.3083,1279.2006,0.229042,-389.503471,-389.493281,-389.492337,-389.53816,38.496,-2296.901313132,-2312.7258350941,-2326.952719142,-2129.3011893401 -gdb_59759,CC(C)C1COCC1O,2.55736,1.24059,0.96614,1.6754,81.32,-0.2402,0.0643,0.3045,1320.6966,0.205109,-425.433348,-425.423245,-425.422301,-425.468496,37.352,-2116.5652666761,-2130.6666489241,-2143.707540962,-1962.3681076151 -gdb_59760,CC(C)C1OCCC1C,2.44068,1.26585,0.97972,1.3481,88.45,-0.241,0.0756,0.3166,1357.8582,0.228668,-389.512374,-389.502057,-389.501113,-389.547649,38.641,-2302.4880257591,-2318.232854078,-2332.459738126,-2135.255622241 -gdb_59761,CC(C)C1OCCC1O,2.54001,1.31846,0.99703,2.6593,81.91,-0.2378,0.0622,0.3,1293.416,0.205223,-425.438399,-425.428475,-425.427531,-425.472999,37.365,-2119.7348146351,-2133.948520994,-2146.989413032,-1965.193780642 -gdb_59762,CC(C)C1OCOC1C,2.50668,1.28872,0.9824,1.2385,81.48,-0.2479,0.0782,0.3261,1309.8704,0.20487,-425.439632,-425.429673,-425.428729,-425.474364,37.006,-2120.5085332321,-2134.700276776,-2147.741168814,-1966.050330427 -gdb_59763,CC(O)C1CCCC1C,2.47444,1.22071,0.95204,1.2989,88.02,-0.2622,0.071,0.3332,1369.7901,0.229415,-389.513516,-389.503359,-389.502414,-389.548285,38.916,-2303.204641037,-2319.049870796,-2333.276127335,-2135.654717965 -gdb_59764,CC(O)C1CCCC1O,2.43363,1.30846,0.93264,2.6275,81.1,-0.2472,0.0584,0.3056,1323.461,0.206645,-425.444994,-425.435512,-425.434567,-425.479276,36.842,-2123.8732364901,-2138.3643018271,-2151.404566356,-1969.1326546351 -gdb_59765,CC(O)C1CCOC1C,2.49655,1.25134,0.94278,2.2806,81.2,-0.238,0.0654,0.3034,1327.0572,0.205212,-425.437822,-425.427845,-425.426901,-425.47279,37.452,-2119.3727419421,-2133.5531903241,-2146.594082362,-1965.062631261 -gdb_59766,CC(O)C1COCC1C,2.54057,1.24874,0.96284,2.1114,81.16,-0.2393,0.0686,0.3079,1312.919,0.205461,-425.433382,-425.423451,-425.422507,-425.46811,37.216,-2116.5866019821,-2130.795915778,-2143.836807816,-1962.1258891411 -gdb_59767,CC(O)C1COCC1O,2.50948,1.32065,0.94428,2.7279,73.84,-0.2508,0.0525,0.3034,1269.701,0.182795,-461.362904,-461.353614,-461.35267,-461.397222,35.195,-1936.0277898311,-1948.861603899,-1960.716503927,-1794.4247364 -gdb_59768,CC(O)C1OCCC1C,2.16081,1.47434,0.97557,0.8999,81.5,-0.2368,0.0738,0.3107,1289.5395,0.205164,-425.43753,-425.42753,-425.426586,-425.472483,37.514,-2119.189509314,-2133.3555249891,-2146.396417027,-1964.8699859981 -gdb_59769,CC(O)C1OCCC1O,2.44652,1.39924,0.97049,2.2227,74.52,-0.2484,0.0574,0.3057,1251.8539,0.182534,-461.36758,-461.358262,-461.357318,-461.401836,35.336,-1938.9620219151,-1951.7782657311,-1963.6331657591,-1797.320062926 -gdb_59770,CC(O)C1OCOC1C,2.53844,1.32627,0.97756,1.6695,74.46,-0.251,0.0647,0.3156,1259.3658,0.181301,-461.365459,-461.355699,-461.354754,-461.400431,35.791,-1937.6310753261,-1950.1699601641,-1962.0242326831,-1796.4384127811 -gdb_59771,CC(C)C1CCCC=C1,3.01972,1.0661,0.84107,0.2362,95.24,-0.2339,0.0303,0.2643,1481.5217,0.230184,-352.384693,-352.375044,-352.3741,-352.419222,37.56,-2359.0429018931,-2375.2075337331,-2389.434417781,-2191.598400333 -gdb_59772,CC(C)C1CCOC=N1,3.16674,1.08337,0.99874,1.9805,83.28,-0.245,0.0246,0.2695,1318.4245,0.195192,-404.373936,-404.364717,-404.363773,-404.407924,34.867,-2067.3553833871,-2081.1229308471,-2093.57082688,-1919.0637115251 -gdb_59773,CC(C)C1COCC=C1,3.14004,1.08889,0.85894,1.2625,88.15,-0.2414,0.0226,0.264,1417.9321,0.20614,-388.300453,-388.29105,-388.290106,-388.334671,36.034,-2169.8483108841,-2184.3895769411,-2197.430468979,-2015.3235921251 -gdb_59774,CC(C)C1OCCC=C1,3.09247,1.14764,0.89298,1.0199,88.68,-0.2414,0.0218,0.2632,1386.7413,0.205891,-388.306804,-388.29736,-388.296416,-388.341145,36.138,-2173.8336205431,-2188.3491587311,-2201.390050769,-2019.386085391 -gdb_59775,CC(O)C1CCCC=C1,3.07601,1.06277,0.96649,1.3941,87.95,-0.2306,0.0337,0.2643,1366.4239,0.206597,-388.311554,-388.302151,-388.301207,-388.345624,36.356,-2176.8142882931,-2191.35555435,-2204.396446388,-2022.196698202 -gdb_59776,CC(O)C1CCOC=N1,3.3069,1.10791,1.01618,2.1611,76.26,-0.2494,0.0155,0.2649,1256.5628,0.172139,-440.304574,-440.295833,-440.294889,-440.338038,33.218,-1887.4968712801,-1899.786635045,-1911.048539068,-1751.9913228021 -gdb_59777,CC(O)C1COCC=C1,3.18715,1.08512,0.99505,1.7052,80.6,-0.243,0.0087,0.2517,1296.9554,0.182769,-424.22847,-424.219375,-424.218431,-424.26219,34.738,-1988.3450976881,-2001.30190352,-2013.156803548,-1846.622817547 -gdb_59778,CC(O)C1OCCC=C1,3.16537,1.15221,0.89977,1.4732,81.3,-0.2405,0.0231,0.2636,1332.695,0.182465,-424.233831,-424.224713,-424.223769,-424.267638,34.879,-1991.7091734371,-2004.6515465621,-2016.50644659,-1850.041486579 -gdb_59779,CC(C)C1CCCCC1,2.85537,1.03327,0.81065,0.0472,95.96,-0.2824,0.0837,0.3661,1549.8073,0.253898,-353.593685,-353.583727,-353.582783,-353.628461,39.085,-2489.844642907,-2507.5924799541,-2523.005356012,-2309.1841742981 -gdb_59780,CC(C)C1CCCCO1,2.90551,1.08169,0.9584,1.1962,89.07,-0.2419,0.0841,0.326,1404.7779,0.230098,-389.517452,-389.507801,-389.506857,-389.551626,37.459,-2305.6745164611,-2321.8372657741,-2336.064149822,-2137.7512255341 -gdb_59781,CC(C)C1CCCOC1,2.95227,1.05874,0.82937,1.3483,88.95,-0.2402,0.0824,0.3226,1483.12,0.230044,-389.51103,-389.501327,-389.500383,-389.545582,37.493,-2301.6446536631,-2317.7747725081,-2332.001656556,-2133.9585611381 -gdb_59782,CC(C)C1CCOCC1,3.01012,1.03401,0.81858,1.3404,88.95,-0.2428,0.0834,0.3263,1492.1054,0.230067,-389.511622,-389.501965,-389.501021,-389.546037,37.428,-2302.0161389911,-2318.1751232501,-2332.402007298,-2134.2440777331 -gdb_59783,CC(C)C1CCOCO1,3.06251,1.08617,0.97101,1.6783,81.73,-0.258,0.0843,0.3423,1348.6863,0.206489,-425.4405,-425.431167,-425.430223,-425.474492,35.651,-2121.0532110441,-2135.6377752221,-2148.6786672601,-1966.1306515791 -gdb_59784,CC(C)C1COCCO1,3.01933,1.09707,0.9771,0.2138,82.08,-0.2321,0.0844,0.3164,1345.2561,0.206209,-425.431948,-425.422537,-425.421593,-425.466007,35.878,-2115.686754076,-2130.222372552,-2143.26326459,-1960.806237714 -gdb_59785,CC(C)C1COCOC1,3.05964,1.08372,0.84821,1.9877,81.39,-0.2546,0.0777,0.3324,1417.7272,0.206535,-425.434145,-425.424773,-425.423829,-425.468396,35.673,-2117.0653913491,-2131.6254826761,-2144.6663747141,-1962.305356715 -gdb_59786,CC(C)C1OCCCO1,3.04176,1.17471,0.90199,1.6384,82.5,-0.2563,0.0932,0.3495,1371.6986,0.206172,-425.445591,-425.436252,-425.435308,-425.479526,35.839,-2124.247859363,-2138.8286584871,-2151.8695505251,-1969.289531885 -gdb_59787,CC(O)C1CCCCC1,2.92024,1.03796,0.81705,1.4321,88.66,-0.2578,0.0748,0.3325,1493.0072,0.230438,-389.521822,-389.512191,-389.511247,-389.555978,37.862,-2308.416730791,-2324.592030284,-2338.818914332,-2140.482144702 -gdb_59788,CC(O)C1CCCCO1,3.00722,1.10072,0.97895,2.2417,81.91,-0.2499,0.0815,0.3314,1341.5762,0.206865,-425.446944,-425.437724,-425.43678,-425.480635,35.973,-2125.09687904,-2139.752351735,-2152.793243773,-1969.9854393661 -gdb_59789,CC(O)C1CCCOC1,2.98638,1.048,0.92318,0.4773,81.54,-0.2412,0.0677,0.3089,1383.1439,0.206681,-425.437557,-425.428143,-425.427199,-425.471614,36.248,-2119.2064520571,-2133.740188006,-2146.781080044,-1964.324680677 -gdb_59790,CC(O)C1CCOCC1,3.08568,1.03741,0.82443,1.966,81.75,-0.2439,0.0711,0.3151,1436.4002,0.206596,-425.439207,-425.429857,-425.428913,-425.473155,36.209,-2120.2418419071,-2134.8157384321,-2147.8566304701,-1965.2916720461 -gdb_59791,CC(O)C1CCOCO1,3.17123,1.10907,0.99272,2.077,74.65,-0.2594,0.0836,0.343,1284.6565,0.183286,-461.369641,-461.36075,-461.359806,-461.403106,34.154,-1940.2553179641,-1953.3395081231,-1965.194408151,-1798.1169993561 -gdb_59792,CC(O)C1COCCO1,3.13145,1.11628,0.99865,1.5888,74.93,-0.2371,0.0799,0.317,1282.4468,0.18298,-461.361005,-461.352029,-461.351085,-461.394551,34.39,-1934.8361502401,-1947.867002134,-1959.721902162,-1792.7486598611 -gdb_59793,CC(O)C1COCOC1,3.13965,1.0863,0.85396,1.623,74.25,-0.2586,0.066,0.3246,1363.6726,0.183035,-461.361228,-461.352163,-461.351219,-461.39503,34.449,-1934.9760847471,-1947.95108834,-1959.805988368,-1793.0492366721 -gdb_59794,CC(O)C1OCCCO1,3.04636,1.17366,1.01583,3.0028,74.81,-0.2585,0.0852,0.3437,1261.9741,0.183047,-461.37165,-461.362682,-461.361738,-461.405176,34.381,-1941.5159835451,-1954.5518555111,-1966.4067555391,-1799.415942986 -gdb_59795,CC(C)N=C(C(=O)C)N,2.90152,0.93856,0.79815,1.8413,83.98,-0.239,-0.0485,0.1905,1524.1828,0.179433,-420.447479,-420.436487,-420.435543,-420.483958,39.49,-1964.90010643,-1976.66590018,-1988.520800208,-1824.548933454 -gdb_59796,CC(C)N=C(C(=O)N)N,3.0544,0.93776,0.80306,1.7388,79.69,-0.2347,-0.0187,0.216,1490.0394,0.169599,-436.523714,-436.513148,-436.512204,-436.559296,38.795,-1864.134083701,-1875.278016032,-1886.539920055,-1729.597409119 -gdb_59797,CC(C)N=C(C)NC=O,3.92961,0.72745,0.71096,1.7819,87.98,-0.2461,-0.012,0.2341,1700.1665,0.180174,-420.452411,-420.441611,-420.440667,-420.489693,38.043,-1967.994980818,-1979.8812562961,-1991.736156324,-1828.147697569 -gdb_59798,CC(C)N=C(C)OC=O,2.59858,0.86134,0.75494,4.3537,80.97,-0.2568,-0.0165,0.2403,1600.618,0.166808,-440.325677,-440.314774,-440.31383,-440.363158,37.469,-1900.739193707,-1911.6722830141,-1922.934187037,-1767.754348882 -gdb_59799,CC(C)N=C(N)NC=O,4.20374,0.76996,0.71451,0.774,82.84,-0.2254,-0.0085,0.2169,1636.9157,0.169993,-436.516262,-436.505987,-436.505043,-436.551814,37.363,-1859.457886633,-1870.784424083,-1882.046328106,-1724.902386781 -gdb_59800,CC(C)N=C1CC(C)O1,3.25273,0.95533,0.90515,2.3916,85.82,-0.24,0.0303,0.2703,1456.0375,0.192542,-404.360931,-404.350857,-404.349913,-404.396211,37.116,-2059.194628842,-2072.4256561071,-2084.87355214,-1911.713698608 -gdb_59801,CC(C)N=C1OC2CC12,3.76121,1.03438,1.01759,2.1454,82.43,-0.2448,0.0196,0.2644,1299.1119,0.169834,-403.118606,-403.109641,-403.108697,-403.152512,33.903,-1907.476130331,-1919.6259595891,-1930.887863612,-1772.503964503 -gdb_59802,CC(C)N=C1CN=CN1,4.09658,0.89813,0.83689,3.0331,84.63,-0.2237,-0.0025,0.2212,1458.6135,0.170722,-399.358257,-399.348767,-399.347823,-399.393411,34.546,-1896.984179851,-1908.8039393751,-1920.065843398,-1762.4349550891 -gdb_59803,CC(C)N=C1NCC1O,3.05173,0.92963,0.82418,2.2965,83.58,-0.2306,0.0272,0.2578,1505.2619,0.180941,-420.397858,-420.387556,-420.386612,-420.433915,37.202,-1933.762482341,-1945.9612573011,-1957.816157329,-1793.146500567 -gdb_59804,CC(C)N=C1OCC1C,3.02832,1.01597,0.93641,2.0705,85.49,-0.2414,0.0286,0.2699,1417.6164,0.192808,-404.355907,-404.345743,-404.344799,-404.391316,36.98,-2056.042023626,-2069.2165750811,-2081.664471114,-1908.642042053 -gdb_59805,CC(C)N=C1OCC1N,3.06458,1.00955,0.93384,2.8734,82.23,-0.2417,0.0203,0.262,1395.6184,0.181851,-420.396,-420.385983,-420.385039,-420.431224,36.649,-1932.5965706191,-1944.9741856441,-1956.829085672,-1791.457873848 -gdb_59806,CC(C)N=C1OCC1O,3.09036,1.01975,0.94147,0.6905,78.16,-0.2497,0.0138,0.2635,1361.5992,0.169092,-440.276408,-440.266388,-440.265444,-440.311916,35.811,-1869.822452786,-1881.30963254,-1892.571536563,-1735.599532704 -gdb_59807,CC(C)N=C1C=CCO1,3.94515,0.89627,0.87214,2.8114,88.45,-0.2321,-0.0256,0.2065,1457.116,0.170427,-403.177779,-403.168584,-403.16764,-403.213506,33.769,-1944.607720388,-1956.6132225761,-1967.875126599,-1810.778248449 -gdb_59808,CC(C)N=C1CCCO1,3.69517,0.86684,0.84287,2.7481,86.9,-0.2389,0.0344,0.2733,1536.1028,0.194178,-404.381671,-404.371971,-404.371027,-404.417964,35.499,-2072.209165502,-2085.674881133,-2098.122777166,-1925.363901885 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-gdb_59817,CC(C)N=COC1CC1,4.26288,0.65951,0.63337,2.6656,87.98,-0.2431,0.0265,0.2696,1890.8225,0.191688,-404.331742,-404.321427,-404.320483,-404.368211,37.482,-2040.878268641,-2053.9580662371,-2066.40596227,-1894.143446608 -gdb_59818,CC(C)N=COCC#C,6.01927,0.53307,0.51743,2.6937,88.72,-0.2525,0.0142,0.2667,2164.6248,0.166389,-403.109166,-403.099138,-403.098194,-403.144659,36.056,-1901.5524453711,-1913.0352325621,-1924.297136585,-1767.576136326 -gdb_59819,CC(C)N=COCC#N,3.66526,0.67098,0.60003,3.1849,81.83,-0.2675,-0.0028,0.2647,1863.6737,0.156353,-419.214751,-419.204337,-419.203393,-419.251916,35.948,-1819.203811792,-1829.5552002561,-1840.224108274,-1692.654071762 -gdb_59820,CC(C)N=COCC=O,6.08532,0.50537,0.48403,2.54,82.83,-0.2594,-0.0403,0.2191,2257.0992,0.166125,-440.290031,-440.279064,-440.27812,-440.328654,37.054,-1878.371007893,-1889.263936624,-1900.525840647,-1746.102778346 -gdb_59821,CC(C)CC#CC(=O)C,4.18565,0.59599,0.54261,3.4138,91.23,-0.252,-0.0436,0.2084,2091.7525,0.178613,-387.097307,-387.086038,-387.085094,-387.136362,38.876,-2042.7149874841,-2054.3082162591,-2066.163116287,-1904.5964915301 -gdb_59822,CC(C)CC#CC(=O)N,4.29953,0.6024,0.54657,3.7808,87.05,-0.2488,-0.0148,0.2341,2035.1461,0.168221,-403.167322,-403.156106,-403.155162,-403.206017,38.674,-1938.0458587751,-1948.7831652741,-1960.045069297,-1806.0788335481 -gdb_59823,CC([NH3+])CC#CC([O-])=O,4.39933,0.62007,0.55847,6.9031,79.36,-0.2559,-0.0308,0.2251,1936.7114,0.145877,-439.086345,-439.076005,-439.075061,-439.123666,36.014,-1750.8988296331,-1760.4081010191,-1770.4840130321,-1631.1845451401 -gdb_59824,CC(O)CC#CC(C)=O,4.23408,0.60081,0.55082,3.9545,83.93,-0.2508,-0.0426,0.2082,2013.0063,0.154965,-423.020802,-423.009767,-423.008822,-423.059703,37.727,-1858.3741785901,-1868.336511474,-1879.004791983,-1733.2739843501 -gdb_59825,CC(O)CC#CC(N)=O,4.49736,0.60326,0.54742,4.1378,79.76,-0.2478,-0.0143,0.2335,1979.5684,0.144677,-439.091143,-439.080246,-439.079302,-439.12913,37.469,-1753.9096178151,-1763.069366688,-1773.145278701,-1634.613254316 -gdb_59826,CC(=O)C#CCN(C)C,4.4479,0.60658,0.55162,3.5474,88.43,-0.2244,-0.0463,0.1781,2036.7109,0.16708,-403.122501,-403.111485,-403.110541,-403.160439,37.65,-1909.920277886,-1920.7830861851,-1932.044990208,-1777.478228346 -gdb_59827,C[NH+](C)CC#CC([O-])=O,3.72343,0.84281,0.71491,13.0411,83.92,-0.2119,-0.0249,0.187,1548.1462,0.139657,-438.981629,-438.97269,-438.971745,-439.014675,34.715,-1685.1885971891,-1695.5770086841,-1705.652293188,-1562.7917117211 -gdb_59828,CC(C)CC#CC(C)C,3.42658,0.59191,0.58431,0.1384,99.35,-0.2396,0.0586,0.2981,2139.1346,0.225984,-352.352808,-352.340901,-352.339957,-352.393149,42.595,-2339.034777428,-2353.7824939461,-2368.009377994,-2175.2373581761 -gdb_59829,CC(C)CC#CC(C)O,3.8717,0.56277,0.54423,1.7382,92.4,-0.2478,0.0422,0.29,2181.5936,0.202392,-388.275405,-388.263738,-388.262794,-388.314299,41.418,-2154.130465452,-2167.2510511331,-2180.291943171,-2002.5399787771 -gdb_59830,CC(O)CC#CC(C)C,3.53278,0.59017,0.57397,1.489,91.7,-0.2422,0.0584,0.3006,2082.5883,0.202453,-388.277981,-388.266325,-388.265381,-388.317103,41.399,-2155.7469286361,-2168.874416916,-2181.915308954,-2004.299514013 -gdb_59831,CC(O)CC#CC(C)O,3.62786,0.60638,0.57849,2.4902,84.89,-0.2461,0.0394,0.2855,2024.2533,0.178788,-424.19941,-424.187989,-424.187045,-424.237649,40.251,-1970.1096861481,-1981.6069060461,-1993.461806074,-1831.223119178 -gdb_59832,CC(C)CC#CC1CC1,4.45962,0.57779,0.55248,0.3028,97.8,-0.2263,0.0555,0.2819,2134.0467,0.204022,-351.129496,-351.118767,-351.117823,-351.167479,38.803,-2199.2471075341,-2212.9569241661,-2225.997816204,-2047.3409838321 -gdb_59833,CC(C)CC#CC1CN1,5.04225,0.56606,0.53317,1.8756,94.38,-0.2281,0.0376,0.2657,2138.3995,0.192869,-367.168457,-367.157831,-367.156887,-367.207619,37.801,-2075.091314339,-2087.9765841451,-2100.424480178,-1930.3023977151 -gdb_59834,CC(C)CC#CC1CO1,4.44427,0.58243,0.55419,2.0667,89.97,-0.2459,0.028,0.2739,2064.3805,0.179932,-387.047393,-387.036905,-387.035961,-387.085361,37.051,-2011.3935032581,-2023.4768165621,-2035.33171659,-1872.5929050211 -gdb_59835,CC(O)CC#CC1CC1,4.61205,0.57269,0.54822,1.5497,90.12,-0.2297,0.0546,0.2843,2075.696,0.180548,-387.054673,-387.044215,-387.043271,-387.091883,37.591,-2015.961768778,-2028.063907352,-2039.91880738,-1876.685518719 -gdb_59836,CC(O)CC#CC1CN1,4.67071,0.57282,0.54837,2.4942,86.48,-0.2314,0.0367,0.2681,2038.5253,0.169365,-403.093629,-403.083298,-403.082354,-403.13107,36.591,-1891.8028380381,-1903.0954900021,-1914.357394025,-1759.0489165251 -gdb_59837,CC(O)CC#CC1CO1,5.62523,0.54603,0.52637,2.8196,83.41,-0.2449,0.0295,0.2744,2106.6313,0.156186,-422.971038,-422.960725,-422.959781,-423.008498,35.969,-1827.1468207141,-1837.5622150961,-1848.231123114,-1701.142386005 -gdb_59838,CC(C)CC#CCC#C,3.46768,0.64312,0.55956,0.5949,92.95,-0.2467,0.0406,0.2874,2005.6189,0.178828,-349.903116,-349.891993,-349.891049,-349.941732,39.469,-2057.5342400281,-2069.2197126261,-2081.074612654,-1919.3962912951 -gdb_59839,CC(C)CC#CCC#N,3.52977,0.63856,0.55802,3.8896,88.23,-0.2664,0.0201,0.2865,1979.0036,0.16855,-366.010604,-365.999844,-365.9989,-366.049455,37.381,-1976.3797560761,-1987.4038341881,-1998.665738211,-1844.7666459251 -gdb_59840,CC(O)CC#CCC#C,4.91954,0.53918,0.50994,1.6272,86.69,-0.245,0.0413,0.2864,2157.089,0.155135,-385.826731,-385.815794,-385.81485,-385.865266,38.362,-1873.268732214,-1883.293188489,-1893.962096507,-1748.194893352 -gdb_59841,CC(O)CC#CCC#N,4.93569,0.53862,0.51092,4.5245,81.75,-0.2624,0.0216,0.284,2117.0716,0.144917,-401.9343,-401.923768,-401.922824,-401.972296,36.238,-1792.1650764911,-1801.554493658,-1811.630405671,-1673.130384245 -gdb_59842,CC(C)CC#CCC=O,4.69526,0.52243,0.49391,2.8776,89.69,-0.2453,-0.0267,0.2186,2242.7795,0.178584,-387.08521,-387.07404,-387.073096,-387.124629,38.37,-2035.1240111111,-2046.7793632771,-2058.634263305,-1897.2339284331 -gdb_59843,CC(O)CC#CCC=O,4.31833,0.55841,0.51194,3.4895,82.46,-0.2439,-0.0245,0.2194,2119.1393,0.154925,-423.009059,-422.998085,-422.997141,-423.048336,37.249,-1851.005340403,-1861.0059513361,-1871.674859354,-1726.141089547 -gdb_59844,CC(C)CC(=O)C(=O)C,3.2376,0.84463,0.73953,0.2842,79.88,-0.2384,-0.0813,0.1571,1625.3967,0.177832,-424.273346,-424.26222,-424.261276,-424.311088,38.72,-2016.5051915721,-2028.1875266251,-2040.0424266531,-1877.306752629 -gdb_59845,CC(C)CC(=O)C(=N)N,3.24152,0.86584,0.75022,1.9161,81.37,-0.2472,-0.051,0.1962,1590.4864,0.180375,-420.447315,-420.436616,-420.435672,-420.483768,38.886,-1964.7971949541,-1976.7468488411,-1988.6017488691,-1824.4297067441 -gdb_59846,CC(C)CC(=O)C(=O)N,3.25942,0.8595,0.74838,1.2528,76.31,-0.2395,-0.0618,0.1777,1574.6571,0.168139,-440.349503,-440.338883,-440.337939,-440.386065,37.959,-1915.6902231411,-1926.8008974951,-1938.0628015181,-1782.128697545 -gdb_59847,CC(C)NC(=N)C(=O)C,3.12714,0.90468,0.7788,0.5719,82.53,-0.2249,-0.0555,0.1694,1560.9188,0.180088,-420.445735,-420.434893,-420.433949,-420.482302,38.863,-1963.805730734,-1975.665650834,-1987.520550862,-1823.50977855 -gdb_59848,CC(C)NC(=N)C(=O)N,3.12121,0.90886,0.80513,1.8285,78.81,-0.2248,-0.0238,0.2011,1506.6871,0.170245,-436.516872,-436.506444,-436.5055,-436.552739,38.104,-1859.840667123,-1871.071195696,-1882.333099719,-1725.482832606 -gdb_59849,CC(C)NC(=[NH2+])C([O-])=O,3.06082,0.92793,0.79901,9.1228,74.99,-0.2279,-0.0288,0.1991,1479.7738,0.157851,-456.399811,-456.389728,-456.388783,-456.435829,36.171,-1798.654774569,-1809.2132410031,-1819.881521512,-1671.129258044 -gdb_59850,CC(C)NC(=O)C(=O)C,3.13828,0.86361,0.79849,1.4056,78.41,-0.2374,-0.0586,0.1788,1558.3637,0.167782,-440.351117,-440.340256,-440.339312,-440.38888,37.684,-1916.703022667,-1927.6624673521,-1938.924371375,-1783.89513538 -gdb_59851,CC(C)NC(=O)C(=N)N,3.1363,0.88335,0.81136,1.276,79.47,-0.2368,-0.016,0.2208,1523.8688,0.170183,-436.525542,-436.515027,-436.514082,-436.562325,37.905,-1865.281170153,-1876.457105443,-1887.718381957,-1731.49813388 -gdb_59852,CC(C)NC(=O)C(=O)N,3.14732,0.88179,0.8106,0.4289,74.75,-0.2382,-0.0271,0.2111,1505.4384,0.158303,-456.428565,-456.418291,-456.417346,-456.465065,36.741,-1816.6981683551,-1827.13678057,-1837.805061079,-1689.475111168 -gdb_59853,CC(C)OC(=O)C(=O)C,3.22315,0.93515,0.81181,1.4846,73.81,-0.2484,-0.0669,0.1815,1489.5147,0.154854,-460.221831,-460.211161,-460.210217,-460.258843,36.767,-1847.8458325881,-1858.036578748,-1868.705486766,-1721.304250175 -gdb_59854,CC(C)OC(=O)C(=N)N,3.2353,0.95199,0.82899,1.1241,75.15,-0.2441,-0.0315,0.2126,1456.619,0.157308,-456.393496,-456.383245,-456.382301,-456.429347,36.896,-1794.6920552341,-1805.1451001561,-1815.814008174,-1667.0617447061 -gdb_59855,CC(C)OC(=O)C(=O)N,3.24808,0.9514,0.82182,1.9258,70.2,-0.2471,-0.0411,0.2059,1441.7609,0.145114,-476.297093,-476.286881,-476.285937,-476.333019,36.06,-1746.4692436021,-1756.058208631,-1766.134120644,-1625.623560382 -gdb_59856,CC(O)CC(=O)C(C)=O,2.88658,1.05252,0.89012,1.4127,73.16,-0.2438,-0.0877,0.1561,1376.7698,0.155252,-460.200132,-460.189622,-460.188678,-460.236566,36.958,-1834.2295147971,-1844.520662397,-1855.189570415,-1707.325232182 -gdb_59857,CC(O)CC(=O)C(N)=N,2.93246,1.05949,0.87737,2.9166,75.2,-0.2467,-0.0623,0.1845,1364.8201,0.157942,-456.376711,-456.366749,-456.365805,-456.412176,36.679,-1784.1593166691,-1794.793711692,-1805.46261971,-1656.286787667 -gdb_59858,CC(O)CC(=O)C(N)=O,2.89408,1.08823,0.90473,1.9204,69.96,-0.2482,-0.0708,0.1774,1323.1509,0.145884,-476.277658,-476.267833,-476.266889,-476.312743,35.794,-1734.2736061871,-1744.105417199,-1754.181329212,-1612.900187898 -gdb_59859,CC(=O)C(=O)CN(C)C,2.47784,1.127,0.92032,1.1852,78.59,-0.2184,-0.0749,0.1435,1371.6482,0.166916,-440.298227,-440.287308,-440.286364,-440.335641,37.433,-1883.514071657,-1894.43712082,-1905.699024843,-1750.487183729 -gdb_59860,CN(C)CC(=O)C(=N)N,2.61252,1.11083,0.89047,1.4959,79.72,-0.2091,-0.0503,0.1588,1378.1042,0.169498,-436.471333,-436.460894,-436.45995,-436.507505,37.482,-1831.2645347721,-1842.488160746,-1853.750064769,-1697.0980905 -gdb_59861,CN(C)CC(=O)C(=O)N,2.5344,1.17271,0.9252,0.9074,75.41,-0.2137,-0.0573,0.1564,1321.4352,0.157153,-456.373933,-456.363472,-456.362527,-456.410352,36.733,-1782.4160966671,-1792.737364699,-1803.405645208,-1655.142211251 -gdb_59862,CC(C)CC(=O)C(C)C,3.05655,0.78305,0.76941,2.3078,89.57,-0.2377,-0.0078,0.2298,1721.5986,0.225277,-389.532345,-389.520582,-389.519638,-389.570178,42.235,-2315.0200079981,-2329.8574583031,-2344.084342351,-2149.3927725021 -gdb_59863,CC(C)CC(=O)C(C)O,3.0659,0.8297,0.72308,2.8167,82.7,-0.2603,-0.0244,0.2359,1675.3138,0.202158,-425.460986,-425.449842,-425.448898,-425.497882,40.41,-2133.9083604181,-2147.3565057971,-2160.397397835,-1980.8080870891 -gdb_59864,CC(C)CC(=O)N(C)C,3.06646,0.86207,0.74286,3.2793,88.47,-0.2347,0.0342,0.269,1669.8501,0.214782,-405.590426,-405.578766,-405.577822,-405.628155,40.973,-2202.862186883,-2216.875090362,-2230.5089784051,-2043.5470644181 -gdb_59865,CC(C)C(=O)NC(C)C,2.99414,0.82494,0.76113,3.2641,87.82,-0.2375,0.0394,0.2769,1691.1058,0.214894,-405.604624,-405.592966,-405.592022,-405.643435,41.545,-2211.771559665,-2225.785718162,-2239.419606205,-2053.135401938 -gdb_59866,CC(C)NC(=O)C(C)O,3.03096,0.84121,0.76702,4.2345,80.4,-0.2525,0.0235,0.276,1617.8228,0.191635,-441.53331,-441.522225,-441.521281,-441.570784,39.793,-2030.68814999,-2043.284138147,-2055.73203418,-1884.32795083 -gdb_59867,CC(C)NC(=O)N(C)C,3.00795,0.92013,0.78793,3.4871,85.19,-0.2255,0.0657,0.2912,1584.9212,0.203682,-421.651807,-421.640234,-421.63929,-421.688993,40.631,-2092.7751454681,-2105.9534619771,-2118.994354015,-1939.496659583 -gdb_59868,CC(C)C(=O)OC(C)C,3.01055,0.87178,0.84244,1.7791,83.08,-0.261,0.0202,0.2812,1578.892,0.202253,-425.486526,-425.475127,-425.474183,-425.52469,40.328,-2149.9349402781,-2163.223070862,-2176.2639629,-1997.630348361 -gdb_59869,CC(C)OC(=O)C(C)N,3.05874,0.86661,0.85166,2.1684,79.63,-0.2339,0.0163,0.2501,1546.5299,0.191752,-441.529174,-441.518084,-441.517139,-441.565871,39.697,-2028.0927727661,-2040.685623378,-2053.132891902,-1881.244999113 -gdb_59870,CC(C)OC(=O)C(C)O,3.05752,0.89023,0.8332,3.1131,76.06,-0.2638,0.0067,0.2705,1519.1164,0.178959,-461.413518,-461.402613,-461.401669,-461.45024,38.782,-1967.7885303571,-1979.60891739,-1991.463817418,-1827.6940085621 -gdb_59871,CC(C)OC(=O)N(C)C,3.03513,0.96272,0.82247,2.2029,81.58,-0.2344,0.0654,0.2998,1522.8593,0.191243,-441.539018,-441.52761,-441.526666,-441.57648,39.306,-2034.2699713621,-2046.663274112,-2059.111170145,-1887.902242094 -gdb_59872,CC(O)C(=O)CN(C)C,2.52872,0.99519,0.8939,3.4429,79.69,-0.2305,-0.0276,0.2029,1449.6117,0.190911,-441.487371,-441.476476,-441.475531,-441.523762,39.215,-2001.8610140391,-2014.576228906,-2027.02349743,-1854.821222632 -gdb_59873,CC(O)CC(=O)C(C)C,3.24265,0.82627,0.72887,3.4449,82.91,-0.2484,-0.0229,0.2256,1673.9763,0.202508,-425.462338,-425.451196,-425.450251,-425.499407,40.241,-2134.756752586,-2148.206152983,-2161.246417512,-1981.7650383141 -gdb_59874,CC(O)CC(=O)C(C)O,3.16776,0.80658,0.72034,2.758,75.7,-0.2604,-0.0296,0.2307,1632.8311,0.178592,-461.385177,-461.374269,-461.373324,-461.422054,39.263,-1950.0042977881,-1961.822802294,-1973.677074813,-1810.0070398881 -gdb_59875,CC(O)CC(=O)N(C)C,3.27694,0.88807,0.73342,4.6368,81.68,-0.2454,0.0213,0.2667,1609.3432,0.192042,-441.522253,-441.511237,-441.510293,-441.559051,38.932,-2023.7497829771,-2036.3890692551,-2048.836965288,-1876.965387733 -gdb_59876,CC(C)CC(=O)C1CC1,3.96996,0.76907,0.7232,2.4167,87.73,-0.2414,-0.0084,0.233,1702.5771,0.203652,-388.313664,-388.303213,-388.302269,-388.350099,38.186,-2178.1383322831,-2192.0219689081,-2205.062860946,-2025.0048009771 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-gdb_59929,CC(C)OC(C#C)C#C,2.18025,1.07947,0.8664,1.2342,84.32,-0.2626,0.0103,0.273,1436.1635,0.153863,-385.807257,-385.796562,-385.795617,-385.843506,38.666,-1861.048621948,-1871.224935401,-1881.89321591,-1734.540297512 -gdb_59930,CC(C)OC(C#C)C#N,2.23657,1.17012,0.80919,3.7015,79.46,-0.2834,-0.01,0.2733,1415.2077,0.143412,-401.911678,-401.901332,-401.900387,-401.947919,36.64,-1777.9695678931,-1787.4757017341,-1797.550986238,-1657.833597352 -gdb_59931,CC(C)OC(C#N)C#N,2.21055,1.08184,0.87336,4.845,74.23,-0.3082,-0.0342,0.2739,1384.1886,0.132948,-418.014025,-418.003971,-418.003027,-418.05005,34.768,-1693.5890601721,-1702.389246388,-1711.872162396,-1579.694921654 -gdb_59932,CC([NH3+])C[C-](C#N)C#N,2.2681,1.00466,0.82698,5.9607,77.55,-0.2676,-0.0021,0.2656,1444.0302,0.147016,-398.151155,-398.141159,-398.140215,-398.186625,35.448,-1767.3684308471,-1777.0935653291,-1787.169477342,-1646.3884607011 -gdb_59933,CC(O)CC(C#C)C#C,2.24782,0.99123,0.81133,1.6069,83.24,-0.2616,0.0331,0.2947,1479.0038,0.15473,-385.816063,-385.805377,-385.804433,-385.852171,38.939,-1866.574466202,-1876.756427236,-1887.425335254,-1739.977662997 -gdb_59934,CC(O)CC(C#C)C#N,2.3028,0.99983,0.82091,4.8236,78.57,-0.2762,0.0154,0.2915,1453.8777,0.144573,-401.926513,-401.91629,-401.915346,-401.962071,36.731,-1787.2786639081,-1796.861981356,-1806.937893369,-1666.71410472 -gdb_59935,CN(C)CC(C#C)C#N,2.34889,1.07981,0.80345,4.0062,83.02,-0.2237,0.0146,0.2383,1451.2284,0.156473,-382.026621,-382.0161,-382.015156,-382.06316,36.974,-1837.826396385,-1848.1112688951,-1858.780176913,-1711.139859393 -gdb_59936,CC(C)CC(C)(C)C#C,2.15591,1.11303,0.91111,0.5692,94.68,-0.2546,0.0596,0.3141,1475.5313,0.224927,-352.337483,-352.325843,-352.324899,-352.374006,43.747,-2329.4182020031,-2344.3334634241,-2358.560347472,-2163.2249533891 -gdb_59937,CC(C)CC(C)(C)C#N,2.17985,1.12125,0.92039,3.871,89.31,-0.3026,0.0431,0.3457,1444.88,0.214864,-368.447403,-368.436157,-368.435213,-368.483432,41.604,-2249.7898199391,-2264.0631396531,-2277.697027696,-2089.6639558461 -gdb_59938,CC(C)CC(C)(N)C#N,2.58641,0.95161,0.86521,2.9252,86.75,-0.2643,0.0354,0.2998,1493.7472,0.204046,-384.492053,-384.48095,-384.480006,-384.528067,41.118,-2129.2039254451,-2142.6777986931,-2155.718690731,-1975.4460226841 -gdb_59939,CC(C)CC(C)(O)C#C,2.60442,0.95857,0.87251,1.0602,88.2,-0.261,0.039,0.3,1494.1529,0.201304,-388.264868,-388.253505,-388.252561,-388.301104,42.512,-2147.518403119,-2160.8297515361,-2173.870643574,-1994.2599975221 -gdb_59940,CC(C)CC(C)(O)C#N,2.62054,0.96197,0.87324,3.4956,82.88,-0.2926,0.0208,0.3134,1466.2194,0.191038,-404.372393,-404.361397,-404.360453,-404.408275,40.451,-2066.3871370001,-2079.0396009671,-2091.487497,-1919.2839671841 -gdb_59941,CC(C)NC(C)(C)C#N,2.12618,1.1446,0.97541,4.2672,86.43,-0.2316,0.0365,0.2681,1400.5602,0.202913,-384.486423,-384.475206,-384.474261,-384.522523,41.466,-2125.671049775,-2139.0733869971,-2152.113651526,-1971.967112788 -gdb_59942,CC(C)OC(C)(C)C#C,2.49884,1.00388,0.97006,1.4267,88.62,-0.2456,0.0472,0.2928,1432.37,0.200133,-388.258666,-388.247144,-388.2462,-388.295241,42.665,-2143.6265923011,-2156.838166787,-2169.879058825,-1990.580912255 -gdb_59943,CC(C)OC(C)(C)C#N,2.50736,1.00836,0.97209,4.773,83.27,-0.2666,0.0285,0.2951,1405.2774,0.189829,-404.366524,-404.355327,-404.354382,-404.403024,40.637,-2062.7042866791,-2075.230621337,-2087.677889861,-1915.988917425 -gdb_59944,CC(O)CC(C)(C)C#C,2.12757,1.07357,0.94346,1.3779,87.71,-0.2546,0.0594,0.314,1432.4956,0.201578,-388.262258,-388.250943,-388.249999,-388.298265,42.431,-2145.880604629,-2159.222073478,-2172.262965516,-1992.478499471 -gdb_59945,CC(O)CC(C)(C)C#N,2.15666,1.07123,0.95289,3.9319,82.43,-0.2705,0.0415,0.312,1405.6841,0.191246,-404.37157,-404.360537,-404.359592,-404.407578,40.411,-2065.8706970931,-2078.4999432271,-2090.947211751,-1918.846593411 -gdb_59946,CC(O)CC(C)(N)C#N,2.73299,0.98672,0.88333,5.8217,79.39,-0.2464,0.0397,0.2861,1414.6875,0.180662,-420.418703,-420.407957,-420.407013,-420.454136,39.796,-1946.8429074461,-1958.76306841,-1970.617968438,-1805.835360056 -gdb_59947,CC(O)CC(C)(O)C#C,2.68703,0.94547,0.934,3.0268,81.27,-0.2527,0.05,0.3027,1423.7716,0.178094,-424.193703,-424.18281,-424.181866,-424.229344,40.924,-1966.5284922851,-1978.3570369351,-1990.211936963,-1826.0116569331 -gdb_59948,CC(O)CC(C)(O)C#N,2.70803,0.95115,0.93379,6.258,76.03,-0.2824,0.033,0.3155,1395.6358,0.167892,-440.302489,-440.291991,-440.291047,-440.337976,38.746,-1886.1885150151,-1897.3757454671,-1908.63764949,-1751.9524172441 -gdb_59949,CN(C)CC(C)(N)C#N,2.24965,1.20896,0.95728,4.886,83.47,-0.2277,0.0379,0.2656,1354.7761,0.192419,-400.522516,-400.51153,-400.510586,-400.558373,40.037,-1999.715560768,-2012.373672316,-2024.821568349,-1852.2365130611 -gdb_59950,CN(C)CC(C)(O)C#N,2.73211,0.99408,0.91692,3.534,80.44,-0.2261,0.0196,0.2458,1400.3788,0.17957,-420.402951,-420.392136,-420.391191,-420.438573,39.279,-1936.958385678,-1948.8352485211,-1960.68952104,-1796.0694374891 -gdb_59951,CC(C)CC(C)(C)C=O,2.23363,1.08724,0.90095,2.5324,89.21,-0.2454,-0.0169,0.2285,1472.9212,0.225015,-389.518305,-389.506767,-389.505823,-389.554751,42.461,-2306.2097816381,-2321.1884214681,-2335.415305516,-2139.7121911591 -gdb_59952,CC(C)CC(C)(O)C=O,2.38895,1.03067,0.87093,2.9628,82.29,-0.2496,-0.0237,0.2259,1463.8825,0.201076,-425.444062,-425.432614,-425.43167,-425.480532,41.539,-2123.288398102,-2136.5457807451,-2149.586672783,-1969.9208059391 -gdb_59953,CC(C)OC(C)(C)C=O,2.79197,0.95928,0.89215,2.8197,82.63,-0.2492,-0.0234,0.2258,1463.8537,0.199975,-425.44243,-425.430768,-425.429824,-425.480359,41.558,-2122.2643034141,-2135.387399131,-2148.428291169,-1969.8122468821 -gdb_59954,CC(O)CC(C)(C)C=O,2.21277,1.17661,1.02594,2.9619,82.29,-0.2545,-0.0292,0.2253,1346.5844,0.202311,-425.449283,-425.438376,-425.437431,-425.484696,40.645,-2126.5646225911,-2140.1614876031,-2153.201752132,-1972.5337534151 -gdb_59955,CC(O)CC(C)(O)C=O,2.52279,1.03282,0.89426,2.7762,75.25,-0.2454,-0.0214,0.224,1399.8542,0.178365,-461.378075,-461.367286,-461.366342,-461.414074,39.446,-1945.5477288701,-1957.4409069471,-1969.295806975,-1804.9995180681 -gdb_59956,CC(C)CC(C)C(C)=O,2.74594,0.80943,0.75718,2.5133,89.58,-0.2375,-0.0077,0.2298,1704.43,0.225269,-389.528741,-389.51693,-389.515986,-389.566683,42.279,-2312.7584655621,-2327.5657954351,-2341.792679483,-2147.1996285471 -gdb_59957,CC(C)CC(C)C(N)=O,2.63024,0.80993,0.80298,3.3613,86.13,-0.2394,0.0381,0.2775,1642.5599,0.214752,-405.6015,-405.589592,-405.588648,-405.640143,42.049,-2209.8112215491,-2223.6685027961,-2237.302390839,-2051.0696423101 -gdb_59958,CC(C)CC([NH3+])C([O-])=O,2.8931,0.82467,0.75604,5.1791,78.43,-0.2484,0.0187,0.2671,1615.3706,0.193222,-441.530683,-441.520132,-441.519188,-441.567006,38.509,-2029.0396838471,-2041.9707618101,-2054.418657843,-1881.957221828 -gdb_59959,CC(C)CC(O)C(C)=O,2.78171,0.83735,0.77055,2.7065,83.22,-0.2631,-0.0245,0.2386,1630.7794,0.202016,-425.460345,-425.449076,-425.448132,-425.497602,40.461,-2133.5061271491,-2146.8758339031,-2159.916725941,-1980.632384569 -gdb_59960,CC(C)CC(O)C(N)=O,2.87206,0.8295,0.78074,3.8351,79.34,-0.2581,0.0203,0.2785,1599.2642,0.191666,-441.532334,-441.521166,-441.520222,-441.56954,40.198,-2030.0757012061,-2042.619606116,-2055.067502149,-1883.5473296341 -gdb_59961,CC(C)CN(C)C(=O)C,2.68674,0.97973,0.8493,3.4287,87.13,-0.2318,0.0349,0.2667,1524.4067,0.214783,-405.591668,-405.580057,-405.579112,-405.629335,41.014,-2203.6415530611,-2217.6852044811,-2231.318465015,-2044.2875250381 -gdb_59962,CC(C)CN(C)C(=O)N,2.74251,0.98913,0.85303,3.6086,83.28,-0.2281,0.0627,0.2908,1486.3365,0.204586,-421.654422,-421.643241,-421.642297,-421.691047,40.364,-2094.4160815031,-2107.8403815401,-2120.881273578,-1940.7855630691 -gdb_59963,CC(C)[NH2+]C(C)C([O-])=O,2.5079,1.04622,0.87482,5.2678,78.77,-0.2416,0.0239,0.2655,1437.043,0.192662,-441.528596,-441.518064,-441.51712,-441.564773,38.356,-2027.7300725641,-2040.6730731981,-2053.120969231,-1880.5559942311 -gdb_59964,CC(C)OC(C)C(C)=O,2.60373,0.94694,0.82988,2.9107,83,-0.2374,-0.0105,0.2269,1532.3687,0.200586,-425.453566,-425.441951,-425.441007,-425.49185,41.086,-2129.2522436381,-2142.4048322781,-2155.445724316,-1977.022952801 -gdb_59965,CC(C)OC(C)C(N)=O,2.39303,1.11675,0.90883,3.9867,79.71,-0.2345,0.0301,0.2646,1408.2983,0.190276,-441.521947,-441.510389,-441.509445,-441.559555,40.733,-2023.5577652231,-2035.856941623,-2048.304837656,-1877.281652269 -gdb_59966,CC(C[NH+](C)C)C([O-])=O,2.91652,0.86107,0.78087,15.4536,82.5,-0.1631,-0.0042,0.1589,1560.8936,0.192533,-441.448746,-441.437845,-441.4369,-441.486336,38.552,-1977.6234789141,-1990.3349287271,-2002.782197251,-1831.3360707981 -gdb_59967,CC([NH3+])CC(C)C([O-])=O,2.35672,1.15669,0.87074,6.5533,78.63,-0.2386,0.0369,0.2756,1397.2122,0.193878,-441.531706,-441.521517,-441.520573,-441.567016,37.871,-2029.6816255541,-2042.8398617751,-2055.2877578081,-1881.9634969181 -gdb_59968,CC([NH3+])CC(O)C([O-])=O,3.06471,0.9052,0.74541,6.5709,71.99,-0.2479,0.0268,0.2747,1526.4238,0.170454,-477.464665,-477.45488,-477.453936,-477.499905,36.125,-1851.2795618361,-1862.9135786961,-1874.1754827191,-1716.6324456701 -gdb_59969,CC(O)CC(C)C(C)=O,2.28044,0.95783,0.89933,2.5295,82.24,-0.238,-0.008,0.23,1509.9506,0.201756,-425.45837,-425.446833,-425.445889,-425.495879,41.085,-2132.2667968741,-2145.4683312161,-2158.509223254,-1979.551186562 -gdb_59970,CC(O)CC(C)C(N)=O,2.2921,1.07693,0.90615,3.7674,78.78,-0.2355,0.0361,0.2716,1419.1505,0.19264,-441.532607,-441.521833,-441.520889,-441.568253,39.83,-2030.2470111631,-2043.0381546191,-2055.486050652,-1882.7397255511 -gdb_59971,CC(O)CC([NH3+])C([O-])=O,2.97049,0.88877,0.74098,4.7784,71.63,-0.2445,0.0251,0.2697,1536.6644,0.170311,-477.460276,-477.450295,-477.449351,-477.495605,36.739,-1848.5254248351,-1860.036449931,-1871.298353954,-1713.93415697 -gdb_59972,CC(O)CC(O)C(C)=O,2.97209,0.90049,0.73709,3.7268,76.42,-0.2511,-0.0353,0.2158,1567.7193,0.179191,-461.391097,-461.380521,-461.379577,-461.427141,38.483,-1953.7191510681,-1965.7459885621,-1977.60088859,-1813.1991781711 -gdb_59973,CC(O)CC(O)C(N)=O,3.08704,0.89579,0.74548,4.9978,72.55,-0.2488,0.0098,0.2585,1531.9315,0.168963,-477.4632,-477.452787,-477.451843,-477.499044,38.109,-1850.3602611511,-1861.600202359,-1872.8621063821,-1716.0921604211 -gdb_59974,CC(O)CN(C)C(C)=O,2.68359,1.01798,0.84107,2.5067,80.32,-0.2275,0.0389,0.2664,1474.8816,0.191452,-441.519064,-441.507779,-441.506834,-441.556108,39.824,-2021.7486567761,-2034.219143133,-2046.666411657,-1875.118628746 -gdb_59975,CC(O)CN(C)C(N)=O,2.76214,1.00977,0.81955,3.4838,76.47,-0.2235,0.0638,0.2873,1459.6588,0.181146,-457.580732,-457.569842,-457.568897,-457.617318,39.125,-1911.8417104441,-1923.670882603,-1935.525155122,-1771.301657259 -gdb_59976,C[NH+](C)CC(N)C([O-])=O,2.57458,1.08026,0.97935,4.9462,75.29,-0.2292,0.0213,0.2505,1331.728,0.182598,-457.562925,-457.552901,-457.551956,-457.598082,36.781,-1900.667657681,-1913.0402526341,-1924.8945251531,-1759.230894135 -gdb_59977,C[NH+](C)CC(O)C([O-])=O,2.6079,1.15141,1.07636,10.4332,70.78,-0.196,0.0232,0.2192,1237.4955,0.170864,-477.412763,-477.403326,-477.402382,-477.447288,34.484,-1818.7105897181,-1830.56297971,-1841.8248837331,-1683.614804617 -gdb_59978,CC(C)CC(C)C(C)C,2.53826,0.801,0.71995,0.0549,99.66,-0.2921,0.0799,0.372,1827.8755,0.27259,-354.778376,-354.766043,-354.765099,-354.816873,45.786,-2605.397287712,-2623.4318963721,-2640.03076444,-2413.70081832 -gdb_59979,CC(C)CC(C)C(C)O,2.79264,0.77874,0.72105,1.4514,92.39,-0.2591,0.0674,0.3265,1784.983,0.249079,-390.70719,-390.695083,-390.694138,-390.744568,44.678,-2424.3941991891,-2440.7928918861,-2456.205140435,-2245.1104853261 -gdb_59980,CC(C)CC(O)C(C)C,2.8362,0.78348,0.72339,1.3372,92.63,-0.2597,0.0672,0.3268,1791.3944,0.249189,-390.709023,-390.696948,-390.696004,-390.746603,44.556,-2425.5444231861,-2441.9631961711,-2457.376072229,-2246.387466141 -gdb_59981,CC(C)CC(O)C(C)O,3.01506,0.79544,0.73256,2.25,85.78,-0.2562,0.0615,0.3177,1723.1419,0.225988,-426.639045,-426.627393,-426.626449,-426.675977,43.001,-2245.2993655351,-2260.2058418301,-2274.432725878,-2078.850720758 -gdb_59982,CC(C)OC(C)C(C)C,2.50862,0.92802,0.78703,0.9438,93.21,-0.2426,0.0795,0.3221,1660.6538,0.24814,-390.707835,-390.695699,-390.694755,-390.745379,44.599,-2424.798942494,-2441.17943743,-2456.592313488,-2245.619395125 -gdb_59983,CC(C)OC(C)C(C)O,2.54885,0.91838,0.78863,1.9647,85.9,-0.2438,0.0716,0.3154,1610.0103,0.224446,-426.6344,-426.622416,-426.621472,-426.67196,43.531,-2242.3845862301,-2257.082729537,-2271.309613585,-2076.330017105 -gdb_59984,CC(O)CC(C)C(C)C,2.64241,0.84124,0.69511,1.5095,93.02,-0.2635,0.0698,0.3333,1774.2509,0.249291,-390.704424,-390.692476,-390.691532,-390.74184,44.476,-2422.6585092951,-2439.156975923,-2454.569851981,-2243.398640774 -gdb_59985,CC(O)CC(C)C(C)O,2.39384,0.83709,0.82215,1.7262,85.34,-0.2584,0.0671,0.3255,1644.3554,0.225705,-426.634836,-426.623041,-426.622097,-426.672066,43.404,-2242.6581801541,-2257.4749226621,-2271.70180671,-2076.3965330591 -gdb_59986,CC(O)CC(O)C(C)C,3.08008,0.79554,0.73549,2.5858,85.75,-0.249,0.0582,0.3073,1712.6935,0.226354,-426.640341,-426.628903,-426.627959,-426.67683,42.558,-2246.112617199,-2261.1533804201,-2275.380264468,-2079.3859859351 -gdb_59987,CC(O)CC(O)C(C)O,3.28583,0.80216,0.75324,4.2378,78.95,-0.2424,0.0536,0.296,1643.6548,0.203169,-462.570385,-462.559403,-462.558459,-462.606248,40.954,-2065.8813647461,-2079.430539074,-2092.4714311121,-1911.876850948 -gdb_59988,CC(C)CC(C)C1CC1,2.23231,0.97297,0.81105,0.1304,96.1,-0.2702,0.0825,0.3527,1628.59,0.250434,-353.558447,-353.547225,-353.546281,-353.594806,42.17,-2467.732480765,-2484.6871464361,-2500.100022494,-2288.0653589031 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-gdb_60013,CC(O)CC(O)CC#N,2.60439,0.89611,0.69682,3.8931,75.79,-0.2718,0.0351,0.3069,1592.6916,0.16927,-440.307697,-440.29754,-440.296596,-440.343229,37.122,-1889.4565818871,-1900.857792908,-1912.119696931,-1755.248722021 -gdb_60014,CC(O)CN(C)CC#N,3.0152,0.82644,0.75774,4.0957,80.83,-0.2494,0.0162,0.2657,1586.9071,0.180773,-420.404911,-420.394403,-420.393459,-420.440983,37.724,-1938.1883033181,-1950.257811424,-1962.112711452,-1797.581734179 -gdb_60015,CC(C)CC(C)CC=O,3.76405,0.62683,0.61535,2.8432,90.46,-0.2469,-0.019,0.2279,1947.8981,0.225236,-389.516998,-389.505316,-389.504372,-389.555004,41.558,-2305.3896273751,-2320.2779059091,-2334.504789957,-2139.8709509361 -gdb_60016,CC(C)CC(C)NC=O,1.95483,1.09415,0.83638,3.5086,86.98,-0.2507,0.0312,0.282,1530.1149,0.215603,-405.593794,-405.582604,-405.58166,-405.630516,40.55,-2204.9756371951,-2219.2834699041,-2232.917357947,-2045.0286131671 -gdb_60017,CC(C)CC(C)OC=O,2.11871,0.91671,0.7558,3.9684,83.85,-0.2742,0.0094,0.2837,1643.3301,0.202268,-425.467665,-425.456421,-425.455477,-425.505392,39.674,-2138.0994930291,-2151.4848875081,-2164.525779546,-1985.520679679 -gdb_60018,CC(C)CC(O)CC=O,3.64792,0.62907,0.6277,3.3404,83.56,-0.2425,-0.0199,0.2226,1907.1856,0.201828,-425.443567,-425.432165,-425.431221,-425.481531,40.311,-2122.977781147,-2136.2640292041,-2149.304921242,-1970.5476874301 -gdb_60019,CC(C)OC(C)CC=O,2.19756,0.93416,0.74742,3.2172,83.69,-0.2391,-0.0173,0.2218,1626.1865,0.201138,-425.442523,-425.431117,-425.430173,-425.480422,40.231,-2122.3226617511,-2135.606399772,-2148.64729181,-1969.851779949 -gdb_60020,CC(O)CC(C)CC=O,2.94489,0.71966,0.66328,3.6564,83.51,-0.2455,-0.0166,0.2289,1789.9575,0.201813,-425.444362,-425.432966,-425.432021,-425.482261,40.313,-2123.4766508021,-2136.7666639131,-2149.806928442,-1971.0057690001 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-gdb_60037,CC(C)OC(C=O)C=O,2.40575,1.04614,0.83377,2.432,74.01,-0.2494,-0.0516,0.1978,1430.9836,0.153662,-460.172392,-460.161814,-460.16087,-460.209026,36.44,-1816.8224151371,-1827.070892125,-1837.739800143,-1690.0436343221 -gdb_60038,CC(O)CC(C=O)C=O,2.13086,1.14809,0.83288,1.3456,73.31,-0.2661,-0.056,0.2101,1399.665,0.155151,-460.181623,-460.171442,-460.170497,-460.217444,35.97,-1822.6149507161,-1833.1125487771,-1843.7808292861,-1695.3260050841 -gdb_60039,CC(O)CN(C=N)C=O,2.53849,1.08305,0.85903,2.1747,76.13,-0.2541,-0.035,0.219,1380.14,0.158412,-456.3757,-456.365965,-456.365021,-456.411189,35.071,-1783.52490507,-1794.3017446361,-1804.9706526541,-1655.667436284 -gdb_60040,CC(O)CN(C=O)C=O,2.87521,0.98084,0.81796,7.0821,71.28,-0.2481,-0.0317,0.2164,1418.8094,0.144563,-476.2571,-476.246992,-476.246048,-476.292894,35.13,-1721.373276165,-1731.02750213,-1741.103414143,-1600.444761757 -gdb_60041,CC(C)CC1(C)CC1C,2.37581,0.96172,0.88034,0.1499,96.43,-0.2526,0.0809,0.3335,1576.198,0.249927,-353.562062,-353.550679,-353.549735,-353.598128,43.053,-2470.0009258001,-2486.8545625221,-2502.26743858,-2290.149943801 -gdb_60042,CC(C)CC1(C)CC1O,2.39035,0.97938,0.89931,1.2773,89.19,-0.2493,0.0817,0.331,1508.4307,0.226265,-389.485333,-389.474264,-389.47332,-389.521054,41.833,-2285.5195548901,-2300.7924964411,-2315.019380489,-2118.5670203861 -gdb_60043,CC(C)CC1(C)CN1C,2.46832,0.97243,0.89955,1.1115,93.26,-0.218,0.0778,0.2957,1531.7221,0.237957,-369.596241,-369.584962,-369.584018,-369.63231,42.199,-2342.8443845671,-2358.8741019721,-2373.693982025,-2169.3726590621 -gdb_60044,CC(C)CC1(C)OC1C,2.43469,0.98309,0.90898,1.7012,89.56,-0.2545,0.0828,0.3373,1516.2021,0.225723,-389.494313,-389.483085,-389.48214,-389.530622,41.614,-2291.15458571,-2306.3277533301,-2320.554009869,-2124.5710264981 -gdb_60045,CC(C)CC1(O)CC1C,2.50351,0.95386,0.88242,1.2208,89.34,-0.2486,0.0661,0.3147,1536.9823,0.22614,-389.488574,-389.477423,-389.476479,-389.5245,41.963,-2287.5533115591,-2302.7747973721,-2317.00168142,-2120.7294164 -gdb_60046,CC(C)CC1(O)CC1O,2.51514,0.96933,0.89955,1.9622,82.2,-0.2434,0.0653,0.3088,1471.0263,0.202406,-425.41097,-425.400098,-425.399154,-425.446751,40.786,-2102.5228702741,-2116.1416981011,-2129.1825901391,-1948.7229244101 -gdb_60047,CC(C)OC1(C)CC1C,2.32247,1.144,0.9245,0.9799,90.11,-0.2377,0.0816,0.3193,1450.2264,0.225138,-389.487559,-389.476274,-389.47533,-389.52398,41.949,-2286.916389924,-2302.053789531,-2316.280673579,-2120.40311172 -gdb_60048,CC(C)OC1(C)CC1O,2.28974,1.29046,0.94746,1.7115,82.72,-0.2234,0.0738,0.2972,1348.2431,0.202193,-425.407945,-425.39728,-425.396336,-425.443248,40.334,-2100.6246555491,-2114.3733777391,-2127.414269777,-1946.524760383 -gdb_60049,CC(O)CC1(C)CC1C,2.41312,0.97375,0.9056,1.403,89.92,-0.2486,0.0723,0.321,1516.8639,0.226298,-389.488195,-389.477,-389.476056,-389.524737,41.865,-2287.3154856481,-2302.509361065,-2316.736245113,-2120.878136033 -gdb_60050,CC(O)CC1(C)CC1O,2.30609,1.13969,0.92107,1.9096,82.36,-0.2409,0.0745,0.3154,1399.0152,0.202829,-425.413116,-425.402305,-425.401361,-425.44877,40.627,-2103.8695045881,-2117.5266104641,-2130.567502502,-1949.9898650811 -gdb_60051,CC(O)CC1(C)CN1C,2.56908,0.99736,0.9,1.9685,86.3,-0.2191,0.0643,0.2833,1474.04,0.21423,-405.522481,-405.511357,-405.510412,-405.558654,41.096,-2160.2260878781,-2174.575336181,-2188.208596715,-1999.934561409 -gdb_60052,CC(O)CC1(C)NC1C,2.26478,1.16311,0.95156,3.3183,86.22,-0.2377,0.0668,0.3045,1404.7095,0.216201,-405.540719,-405.530305,-405.52936,-405.576012,39.74,-2171.6705970201,-2186.465376713,-2200.098637247,-2010.826862631 -gdb_60053,CC(O)CC1(C)OC1C,2.29407,1.18357,0.95953,2.7722,82.31,-0.2509,0.0803,0.3313,1378.0373,0.203151,-425.425692,-425.415245,-425.414301,-425.460892,39.439,-2111.7610577721,-2125.6465769241,-2138.687468962,-1957.596529179 -gdb_60054,CC(O)CC1(O)CC1C,2.73584,1.00382,0.86682,2.3096,82.15,-0.2419,0.0599,0.3018,1469.2408,0.203349,-425.417506,-425.406937,-425.405993,-425.452851,40.013,-2106.6242690981,-2120.4332321521,-2133.4741241901,-1952.5507293101 -gdb_60055,CC(O)CC1(O)CC1O,2.43838,1.1413,0.93598,1.8777,75.37,-0.2321,0.0662,0.2983,1345.8592,0.179926,-461.344366,-461.334249,-461.333305,-461.379096,38.623,-1924.3950279891,-1936.709892114,-1948.564792142,-1783.0505082661 -gdb_60056,CC(C)CC1(CCC1)C,2.89083,0.92296,0.88105,0.0927,95.79,-0.2742,0.0741,0.3484,1555.3665,0.250907,-353.561177,-353.550394,-353.54945,-353.596683,41.432,-2469.445580335,-2486.6757224571,-2502.088598515,-2289.243193296 -gdb_60057,CC(C)CC1(C)CCO1,2.80871,0.98699,0.93716,1.6086,88.92,-0.2397,0.0753,0.3149,1465.62,0.22698,-389.490364,-389.479651,-389.478707,-389.526465,39.846,-2288.6765526691,-2304.1728874241,-2318.399771472,-2121.962471585 -gdb_60058,CC(C)CC1(COC1)C,2.90824,0.92682,0.89504,2.0071,88.24,-0.2418,0.0644,0.3061,1499.0233,0.227269,-389.480721,-389.470154,-389.46921,-389.516242,39.544,-2282.6254833821,-2298.2134344511,-2312.440318499,-2115.547447078 -gdb_60059,CC(C)CC1(CCC1)O,2.73498,0.96526,0.95837,1.3054,88.78,-0.2524,0.0684,0.3208,1465.1496,0.227518,-389.490782,-389.480378,-389.479434,-389.525817,40.179,-2288.9388514311,-2304.629086467,-2318.855970515,-2121.5558457531 -gdb_60060,CC(C)CC1(COC1)O,2.88593,0.9566,0.93637,0.8233,81.55,-0.2504,0.0578,0.3082,1431.7794,0.203569,-425.409394,-425.399085,-425.398141,-425.444878,38.372,-2101.5339160901,-2115.5060314841,-2128.5469235221,-1947.5476000531 -gdb_60061,CC(C)OC1(CCC1)C,2.86049,1.04979,0.91051,0.9984,89.47,-0.2363,0.078,0.3143,1453.2126,0.226497,-389.489114,-389.478522,-389.477578,-389.524663,40.233,-2287.892166419,-2303.464429763,-2317.691313811,-2120.831700367 -gdb_60062,CC(C)OC1(COC1)C,2.86771,1.06201,0.90934,2.179,82.09,-0.2443,0.0669,0.3113,1405.8599,0.202688,-425.406169,-425.395714,-425.39477,-425.442011,38.412,-2099.510199565,-2113.390698645,-2126.431590683,-1945.74853175 -gdb_60063,CC(O)CC1(C)CCC1,3.0048,0.94053,0.91254,1.2889,88.77,-0.256,0.0646,0.3206,1483.2515,0.227367,-389.489031,-389.478478,-389.477533,-389.524344,40.258,-2287.8400831721,-2303.436819367,-2317.663075906,-2120.631524996 -gdb_60064,CC(O)CC1(C)CCO1,2.84647,1.03806,0.90402,0.9935,82.14,-0.2387,0.0698,0.3085,1419.6283,0.203488,-425.417361,-425.406934,-425.405989,-425.453119,38.647,-2106.5332802931,-2120.431349625,-2133.471614154,-1952.7189017221 -gdb_60065,CC(O)CC1(C)COC1,3.00608,0.94926,0.92485,2.4548,81.4,-0.2403,0.0573,0.2976,1428.4922,0.203759,-425.408931,-425.398574,-425.39763,-425.444503,38.333,-2101.2433794231,-2115.1853743851,-2128.226266423,-1947.312284178 -gdb_60066,CC(O)CC1(O)CCC1,2.90869,1.01095,0.96342,2.3653,81.51,-0.2467,0.051,0.2978,1391.7457,0.204464,-425.420139,-425.410163,-425.409219,-425.454883,38.402,-2108.2765002951,-2122.457576186,-2135.498468224,-1953.8258275981 -gdb_60067,CC(O)CC1(O)COC1,2.95541,0.99602,0.94143,2.1216,74.85,-0.2429,0.0624,0.3053,1371.6382,0.17989,-461.33791,-461.327739,-461.326794,-461.373435,37.323,-1920.3438298851,-1932.6248085241,-1944.4790810431,-1779.498179817 -gdb_60068,CC(C)CC1(CC1)C#C,2.25961,1.10223,0.95227,0.5678,91.99,-0.2396,0.0551,0.2947,1417.4704,0.203065,-351.120792,-351.110271,-351.109327,-351.156222,39.864,-2193.785269198,-2207.6256077021,-2220.66649974,-2040.2771150191 -gdb_60069,CC(C)CC1(CC1)C#N,2.29977,1.09936,0.95737,3.9489,86.59,-0.2816,0.0365,0.3181,1392.2549,0.192946,-367.229561,-367.219402,-367.218457,-367.264878,37.652,-2113.4346242751,-2126.6129407841,-2139.060209308,-1966.2329355461 -gdb_60070,CC(C)CC1(CN1)C#C,2.27518,1.12315,0.95947,1.7431,88.43,-0.2431,0.043,0.286,1387.0513,0.191905,-367.159088,-367.148815,-367.147871,-367.194158,38.788,-2069.2121825181,-2082.3189630011,-2094.766859034,-1921.8554990661 -gdb_60071,CC(C)CC1(CN1)C#N,2.31394,1.12053,0.96441,4.7263,83.12,-0.2713,0.0229,0.2942,1362.1396,0.181662,-383.266297,-383.256372,-383.255427,-383.301223,36.688,-1987.8826235551,-2000.3185969171,-2012.172869436,-1846.8129527741 -gdb_60072,CC(C)CC1(CO1)C#C,2.31036,1.13107,0.96439,1.6356,84.87,-0.26,0.0249,0.285,1366.1531,0.178958,-387.042328,-387.032067,-387.031123,-387.077669,38.122,-2008.2151701731,-2020.4409280201,-2032.295828048,-1867.7661057931 -gdb_60073,CC(C)CC1(CO1)C#N,2.35115,1.12798,0.96927,3.6695,79.72,-0.2967,0.0034,0.3001,1341.5102,0.168633,-403.147567,-403.137641,-403.136697,-403.182774,36.079,-1925.64941848,-1937.1962115891,-1948.458115612,-1791.4936418611 -gdb_60074,CC(C)NC1(CC1)C#N,2.31516,1.14521,0.98186,4.4127,83.84,-0.2288,0.0299,0.2586,1349.1863,0.180838,-383.265187,-383.255052,-383.254108,-383.300766,37.595,-1987.1860885651,-1999.490285037,-2011.345185065,-1846.526181161 -gdb_60075,CC(C)OC1(CC1)C#C,2.26626,1.313,0.93032,1.0209,85.77,-0.2391,0.038,0.277,1337.0942,0.178412,-387.040181,-387.029823,-387.028879,-387.076056,38.626,-2006.8679083501,-2019.032797824,-2030.887697852,-1866.753933776 -gdb_60076,CC(C)OC1(CC1)C#N,2.31771,1.30981,0.93329,3.6954,80.5,-0.272,0.0201,0.2921,1311.5418,0.168179,-403.147608,-403.137608,-403.136664,-403.183573,36.49,-1925.6751463491,-1937.175503792,-1948.437407815,-1791.9950215521 -gdb_60077,CC(O)CC1(CC1)C#C,2.32714,1.1289,0.94393,1.1528,85.4,-0.236,0.0571,0.2931,1371.5423,0.17943,-387.047406,-387.037088,-387.036143,-387.08271,38.747,-2011.4016608751,-2023.591650709,-2035.445923228,-1870.929378662 -gdb_60078,CC(O)CC1(CC1)C#N,2.36132,1.1219,0.94529,4.903,79.81,-0.2697,0.0368,0.3065,1349.0699,0.169342,-403.155219,-403.145322,-403.144378,-403.190376,36.48,-1930.4511173481,-1942.0161082181,-1953.278012241,-1796.263965279 -gdb_60079,CC(O)CC1(CN1)C#C,2.31101,1.12657,0.9618,1.0077,81.28,-0.2451,0.0403,0.2854,1332.5958,0.168338,-403.084022,-403.073976,-403.073032,-403.118987,37.614,-1885.7743590751,-1897.245851104,-1908.507755127,-1751.466725278 -gdb_60080,CC(O)CC1(CN1)C#N,2.43839,1.21045,0.90776,5.7614,76.64,-0.268,0.0298,0.2978,1321.0265,0.157689,-419.189846,-419.179997,-419.179053,-419.225185,35.679,-1803.5757001471,-1814.2816311961,-1824.950539214,-1675.8801286831 -gdb_60081,CC(O)CC1(CO1)C#C,2.34063,1.13326,0.95932,1.4597,77.58,-0.258,0.0211,0.2791,1315.6147,0.155409,-422.967365,-422.957334,-422.95639,-423.002599,36.958,-1824.841980157,-1835.4343320771,-1846.103240095,-1697.440710414 -gdb_60082,CC(O)CC1(CO1)C#N,2.48091,1.22252,0.92343,4.4541,73.07,-0.2768,0.0107,0.2876,1292.373,0.14491,-439.072024,-439.062253,-439.061309,-439.107256,34.975,-1741.9122732441,-1751.7785972511,-1761.854509264,-1620.8871224501 -gdb_60083,CN(C)CC1(CC1)C#N,2.35722,1.15897,0.99084,4.4653,84.29,-0.222,0.0389,0.2608,1334.3538,0.181516,-383.257988,-383.248058,-383.247113,-383.292945,36.415,-1982.668651274,-1995.1014870911,-2006.95575961,-1841.618433272 -gdb_60084,CN(C)CC1(CN1)C#N,2.37284,1.18389,1.00187,5.2489,80.87,-0.2288,0.0246,0.2534,1302.0777,0.170147,-399.294577,-399.284841,-399.283896,-399.329284,35.484,-1857.024406731,-1868.689799041,-1879.951075555,-1722.194685446 -gdb_60085,CN(C)CC1(CO1)C#N,2.39911,1.19622,1.00295,4.1803,77.33,-0.2271,0.0053,0.2324,1283.4672,0.157145,-419.175787,-419.166016,-419.165072,-419.21098,34.92,-1794.7535511161,-1805.5084278671,-1816.177335885,-1666.966363338 -gdb_60086,CC(C)CC1(CC1)C=O,2.21051,1.14954,0.95705,2.7153,86.78,-0.2474,-0.0154,0.2321,1394.1105,0.203475,-388.303388,-388.29306,-388.292115,-388.338811,38.433,-2171.690049799,-2185.6508700311,-2198.69113456,-2017.9214793851 -gdb_60087,CC(C)CC1(CN1)C=O,2.21924,1.17107,0.96201,2.7632,82.94,-0.247,-0.024,0.223,1365.2798,0.192157,-404.342529,-404.332344,-404.3314,-404.377795,37.568,-2047.6472082241,-2060.8085819901,-2073.256478023,-1900.1574928641 -gdb_60088,CC(C)CC1(CO1)C=O,2.23367,1.18456,0.95871,2.0515,79.6,-0.2577,-0.0376,0.2201,1348.6803,0.179194,-424.223992,-424.213838,-424.212894,-424.259479,36.901,-1985.5351123861,-1997.8273861871,-2009.682286215,-1844.9216406481 -gdb_60089,CC(C)OC1(CC1)C=O,2.72826,1.12161,0.91684,2.6352,80.28,-0.2426,-0.0243,0.2182,1358.2618,0.178905,-424.223787,-424.213704,-424.212759,-424.259125,37.173,-1985.4064730411,-1997.743299981,-2009.5975725,-1844.699502462 -gdb_60090,CC(O)CC1(CC1)C=O,2.2452,1.2034,0.94755,1.7779,80.13,-0.2455,-0.0123,0.2333,1341.5072,0.179897,-424.231635,-424.221514,-424.22057,-424.266956,37.294,-1990.3311636731,-2002.6441452711,-2014.499045299,-1849.613525441 -gdb_60091,CC(O)CC1(CN1)C=O,2.36294,1.24222,0.97283,3.6693,76.33,-0.2531,-0.0322,0.2209,1291.3181,0.168954,-440.27088,-440.261131,-440.260187,-440.305569,36.03,-1866.3535830341,-1878.010817727,-1889.27272175,-1731.6167330811 -gdb_60092,CC(O)CC1(CO1)C=O,2.3667,1.26011,0.9877,3.0216,72.83,-0.2614,-0.0395,0.2219,1265.2666,0.155951,-460.152128,-460.14237,-460.141426,-460.186979,35.438,-1804.1065727611,-1814.8696071291,-1825.538515147,-1676.208943399 -gdb_60093,CC(C)CC12CC(C1)C2,3.39399,0.95112,0.8787,0.1469,93.59,-0.2825,0.0823,0.3649,1489.6894,0.229152,-352.319079,-352.309574,-352.30863,-352.353944,37.054,-2317.869526367,-2334.1245195031,-2348.351403551,-2150.6358678311 -gdb_60094,CC(C)CC12CC(C1)O2,3.51664,0.99756,0.92007,1.7845,86.51,-0.2324,0.0844,0.3169,1407.5668,0.204562,-388.236058,-388.22672,-388.225776,-388.270447,36.112,-2129.4398688291,-2144.0219229711,-2157.062815009,-1975.0224541091 -gdb_60095,CC(C)CC12CN(C1)C2,3.5069,0.94186,0.87078,1.9925,89.48,-0.2237,0.0715,0.2952,1475.2136,0.217614,-368.342667,-368.333261,-368.332316,-368.377559,36.207,-2184.0670373151,-2199.4949735891,-2213.128234123,-2023.2276954891 -gdb_60096,CC(C)OC12CC(C1)C2,3.41872,1.04584,0.95919,1.0216,86.9,-0.2431,0.0872,0.3303,1371.5989,0.204964,-388.24708,-388.237828,-388.236884,-388.28174,35.766,-2136.356273027,-2150.992292943,-2164.033184981,-1982.108913246 -gdb_60097,CC(C)OC12CN(C1)C2,3.53413,1.03306,0.94816,1.9267,83.18,-0.2413,0.0747,0.3161,1359.6174,0.193433,-404.272988,-404.263821,-404.262877,-404.307752,34.88,-2004.0096048551,-2017.809782783,-2030.257678816,-1856.204879977 -gdb_60098,CC(O)CC12CC(C1)C2,3.5904,0.97836,0.90707,1.4338,86.53,-0.2591,0.0706,0.3297,1413.0119,0.20559,-388.246679,-388.237435,-388.236491,-388.281099,35.881,-2136.104641918,-2150.745681906,-2163.786573944,-1981.706679977 -gdb_60099,CC(O)CC12CC(C1)O2,3.63354,1.0118,0.93514,2.508,79.35,-0.2293,0.0685,0.2978,1350.6586,0.180908,-424.1619,-424.152766,-424.151822,-424.196116,34.985,-1946.5718235581,-1959.5041565391,-1971.359056567,-1805.160787881 -gdb_60100,CC(O)CC12CN(C1)C2,3.71474,0.9693,0.89947,3.0475,82.52,-0.2213,0.0632,0.2846,1398.3147,0.194017,-404.27036,-404.261207,-404.260263,-404.304898,35.045,-2002.360511203,-2016.169474257,-2028.61737029,-1854.413969291 -gdb_60101,CC(C)CC12CC1CC2,3.40259,0.9167,0.86341,0.2443,93.11,-0.2407,0.0806,0.3213,1522.1298,0.228664,-352.340062,-352.330206,-352.329262,-352.374864,38.025,-2331.036547714,-2347.0712851911,-2361.298169239,-2163.7633561111 -gdb_60102,CC(C)CC12CC1CO2,3.43178,0.96524,0.89924,1.4285,86.28,-0.2288,0.0765,0.3053,1443.418,0.204495,-388.2582,-388.248546,-388.247602,-388.293131,36.577,-2143.3341731071,-2157.7179344051,-2170.758826443,-1989.2568682651 -gdb_60103,CC(C)CC12CC1OC2,3.52831,0.90914,0.85301,1.8812,85.43,-0.2281,0.0697,0.2978,1483.9981,0.204548,-388.253326,-388.243714,-388.242769,-388.288032,36.495,-2140.2756942411,-2154.6858109171,-2167.726075446,-1986.0571998741 -gdb_60104,CC(C)CC12CCC1O2,3.61959,0.93519,0.88085,1.7524,86.13,-0.2443,0.0791,0.3234,1465.7399,0.204272,-388.267313,-388.257621,-388.256677,-388.302188,36.717,-2149.0526626241,-2163.4125785801,-2176.453470618,-1994.9402172781 -gdb_60105,CC(C)OC12CC1CC2,3.43473,1.01578,0.92084,0.8759,86.69,-0.2303,0.0893,0.3195,1410.8265,0.204175,-388.261781,-388.252116,-388.251172,-388.296822,36.835,-2145.581282836,-2159.958141535,-2172.999033573,-1991.573003984 -gdb_60106,CC(C)OC12CC1OC2,3.57304,1.00894,0.90134,2.2166,79.14,-0.2326,0.0696,0.3022,1377.5088,0.180026,-424.172858,-424.163433,-424.162489,-424.207781,35.328,-1953.4480671801,-1966.197795042,-1978.05269507,-1812.480680366 -gdb_60107,CC(O)CC12CC1CC2,3.54811,0.95518,0.85742,1.5857,86.25,-0.2375,0.0672,0.3046,1461.6381,0.20502,-388.266915,-388.257292,-388.256348,-388.301506,36.89,-2148.802914042,-2163.206128119,-2176.247020157,-1994.51225614 -gdb_60108,CC(O)CC12CC1CO2,3.6185,1.03039,0.89596,3.117,79.53,-0.243,0.065,0.308,1369.1292,0.181571,-424.18792,-424.178815,-424.177871,-424.221984,34.894,-1962.8996077381,-1975.85013848,-1987.705038508,-1821.3931906931 -gdb_60109,CC(O)CC12CC1OC2,3.71065,0.9618,0.85924,3.3201,78.88,-0.2228,0.0629,0.2858,1409.667,0.180959,-424.181224,-424.171849,-424.170905,-424.215704,35.34,-1958.6978074741,-1971.4789107861,-1983.333810814,-1817.452434173 -gdb_60110,CC(O)CC12CCC1N2,3.86989,0.95638,0.85964,3.3264,83.03,-0.2426,0.0731,0.3157,1434.4847,0.194451,-404.315168,-404.30605,-404.305106,-404.349281,35.213,-2030.4779344751,-2044.3088603441,-2056.756756377,-1882.264701238 -gdb_60111,CC(O)CC12CCC1O2,3.9451,0.96551,0.87434,3.1772,79.3,-0.2501,0.0747,0.3248,1406.2315,0.181182,-424.196112,-424.186914,-424.18597,-424.23038,35.104,-1968.0401614661,-1980.932333871,-1992.787233899,-1826.6617562571 -gdb_60112,CC(O)CC12CN1CC2,3.62618,0.96531,0.86544,1.2701,82.26,-0.2262,0.0618,0.2881,1430.9646,0.193449,-404.306155,-404.29668,-404.295736,-404.340719,35.988,-2024.8221958581,-2038.429101014,-2050.876997047,-1876.89196918 -gdb_60113,CC(C)CC1=CCCC1,3.50875,0.82235,0.8006,0.2359,95.91,-0.224,0.0338,0.2578,1634.5238,0.229211,-352.38779,-352.377671,-352.376726,-352.42329,38.052,-2360.986297266,-2376.8559998761,-2391.082256415,-2194.1511069451 -gdb_60114,CC(C)CC1=CCOC1,3.71992,0.83638,0.78382,1.9023,88.69,-0.2231,0.02,0.2432,1585.8676,0.204932,-388.302679,-388.292684,-388.29174,-388.338412,36.503,-2171.2451459181,-2185.4149266471,-2198.455818685,-2017.6711032941 -gdb_60115,CC(C)CC1=NCCO1,3.71451,0.91798,0.81607,1.2016,84.11,-0.2382,0.0283,0.2665,1511.8279,0.194328,-404.382006,-404.372164,-404.371219,-404.418106,35.319,-2072.419381017,-2085.7959903701,-2098.243258894,-1925.4530081631 -gdb_60116,CC(C)NC1=NCCO1,3.93778,0.90308,0.82724,1.3134,81.65,-0.2113,0.0674,0.2787,1496.1162,0.183032,-420.439225,-420.429474,-420.42853,-420.474687,35.111,-1959.720647144,-1972.2651795631,-1984.120079591,-1818.731297515 -gdb_60117,CC(C)OC1=NCCN1,3.91543,0.94189,0.85434,1.4738,81.14,-0.2115,0.0638,0.2753,1456.6214,0.183356,-420.436693,-420.427272,-420.426328,-420.471239,34.779,-1958.131794356,-1970.883404745,-1982.738304773,-1816.567646483 -gdb_60118,CC(O)CC1=CCCC1,3.77005,0.83107,0.81491,1.2445,88.68,-0.2254,0.0336,0.259,1571.456,0.205348,-388.313541,-388.303477,-388.302533,-388.349252,37.07,-2178.061148676,-2192.187631284,-2205.228523322,-2024.473300854 -gdb_60119,CC(O)CC1=CCOC1,3.77988,0.83377,0.77746,0.8577,81.43,-0.2269,0.0155,0.2424,1530.7024,0.181444,-424.228084,-424.218349,-424.217405,-424.263572,35.32,-1988.1028792141,-2000.658079286,-2012.512979314,-1847.490034985 -gdb_60120,CC(O)CC1=NCCO1,4.00413,0.94836,0.81214,1.9103,77.47,-0.2508,0.0196,0.2704,1449.863,0.171221,-440.311139,-440.301855,-440.300911,-440.346105,33.708,-1891.6164678651,-1903.5654942431,-1914.827398266,-1757.053437905 -gdb_60121,CC(C)CC1C(C)C1C,2.50614,0.92919,0.79781,0.1095,96.37,-0.2552,0.0797,0.3348,1641.5851,0.250197,-353.55924,-353.547714,-353.54677,-353.595936,42.75,-2468.230095402,-2484.9939983371,-2500.406874395,-2288.7744440731 -gdb_60122,CC(C)CC1C(C)C1O,2.6568,0.95283,0.82762,1.4174,89.33,-0.2429,0.0649,0.3078,1558.4723,0.226879,-389.484743,-389.473658,-389.472713,-389.520814,41.258,-2285.14932458,-2300.4122259871,-2314.638482526,-2118.416418226 -gdb_60123,CC(C)CC1C(C)N1C,2.60563,0.94041,0.81042,1.2894,92.99,-0.21,0.0762,0.2862,1599.7639,0.238436,-369.591975,-369.580642,-369.579698,-369.628405,41.833,-2340.1674311731,-2356.1632630921,-2370.983143145,-2166.9222364171 -gdb_60124,CC(C)CC1C(O)C1O,2.74996,0.95411,0.84074,1.905,81.96,-0.2286,0.0525,0.2812,1498.9504,0.203411,-425.406414,-425.395707,-425.394763,-425.442563,39.694,-2099.6639392701,-2113.3863060821,-2126.4271981201,-1946.0949167181 -gdb_60125,CC(C)OC1C(C)C1C,2.49125,1.05764,0.89398,0.9837,89.97,-0.2256,0.08,0.3056,1486.7493,0.225855,-389.482876,-389.47156,-389.470616,-389.519465,41.328,-2283.977765277,-2299.095712105,-2313.322596153,-2117.569908585 -gdb_60126,CC(C)OC1C(C)C1O,2.64253,1.06547,0.91615,2.2405,82.82,-0.2264,0.0695,0.2959,1423.9672,0.202395,-425.406569,-425.395629,-425.394685,-425.443332,39.804,-2099.7612031651,-2113.33736038,-2126.378252418,-1946.577471139 -gdb_60127,CC(C)OC1C(O)C1O,2.67964,1.12327,0.96212,2.0814,75.19,-0.2236,0.0604,0.284,1329.2424,0.179495,-461.329538,-461.319303,-461.318359,-461.365334,37.84,-1915.0903245371,-1927.3311426001,-1939.186042628,-1774.414729408 -gdb_60128,CC(O)CC1C(C)C1C,2.59546,0.95787,0.82345,1.3274,89.37,-0.25,0.0686,0.3186,1561.2065,0.226706,-389.485785,-389.474562,-389.473617,-389.522119,41.539,-2285.8031889581,-2300.979494123,-2315.205750662,-2119.235317471 -gdb_60129,CC(O)CC1C(C)C1O,2.71904,0.85561,0.83951,1.8569,82.53,-0.2434,0.0688,0.3122,1565.7389,0.20324,-425.411543,-425.400574,-425.39963,-425.448056,40.166,-2102.8824329311,-2116.440392385,-2129.481284423,-1949.541823655 -gdb_60130,CC(O)CC1C(C)N1C,2.69862,0.97516,0.83868,2.1731,86,-0.2101,0.0631,0.2732,1515.439,0.214811,-405.518242,-405.507146,-405.506202,-405.554468,40.683,-2157.5660772271,-2171.932895782,-2185.566783825,-1997.307808735 -gdb_60131,CC(O)CC1C(O)C1O,2.84973,1.02061,0.90711,2.0281,74.98,-0.2379,0.0406,0.2784,1379.8697,0.180561,-461.335823,-461.32573,-461.324786,-461.370705,38.09,-1919.0342186021,-1931.3641429431,-1943.219042971,-1777.785080247 -gdb_60132,CC(O)CN1C(C)C1C,2.5983,0.95851,0.82802,0.8677,86.43,-0.2139,0.0769,0.2908,1533.7653,0.214567,-405.520677,-405.509506,-405.508562,-405.557426,40.841,-2159.094061642,-2173.413817022,-2187.047705065,-1999.163980357 -gdb_60133,CC(C)CC1C2CC1C2,3.5869,0.88928,0.81461,0.0836,93.72,-0.2843,0.0835,0.3678,1566.2442,0.229588,-352.312196,-352.302793,-352.301849,-352.347114,36.6,-2313.55038192,-2329.8693809741,-2344.096265022,-2146.349981361 -gdb_60134,CC(C)CC1C2CC1O2,3.80607,0.87106,0.81958,2.0179,85.89,-0.2326,0.076,0.3086,1522.6261,0.204792,-388.224342,-388.215037,-388.214093,-388.258974,35.687,-2122.087973385,-2136.6907353241,-2149.731627362,-1967.8230433521 -gdb_60135,CC(C)OC1C2CC1C2,3.69471,0.97048,0.87863,1.0128,87.26,-0.2437,0.0874,0.3311,1449.8159,0.205219,-388.240938,-388.231729,-388.230785,-388.275803,35.3,-2132.5021127491,-2147.165115552,-2160.20600759,-1978.383392313 -gdb_60136,CC(C)OC1C2CC1O2,3.8824,0.95325,0.89259,2.0109,79.67,-0.2362,0.0766,0.3128,1401.0482,0.180503,-424.152409,-424.143319,-424.142374,-424.186985,34.311,-1940.616135639,-1953.5760790161,-1965.430351535,-1799.431003202 -gdb_60137,CC(O)CC1C2CC1C2,3.86182,0.90895,0.85836,1.3886,86.61,-0.2594,0.0714,0.3309,1474.9352,0.205933,-388.239571,-388.230429,-388.229484,-388.274003,35.469,-2131.6443079461,-2146.349353852,-2159.389618381,-1977.253876113 -gdb_60138,CC(O)CC1C2CC1O2,4.02261,0.91295,0.86384,3.0948,79.15,-0.2266,0.0649,0.2915,1425.0467,0.181251,-424.152017,-424.142956,-424.142012,-424.186537,34.477,-1940.3701521111,-1953.3482932491,-1965.203193277,-1799.14987917 -gdb_60139,CC(C)CC1C2CCC12,3.24722,0.92402,0.8721,0.2702,92.49,-0.2462,0.0832,0.3294,1513.5463,0.229075,-352.334573,-352.324835,-352.323891,-352.369389,37.596,-2327.592150813,-2343.7009343521,-2357.9278184,-2160.3277443361 -gdb_60140,CC(C)CC1C2COC12,3.41419,0.90812,0.82795,1.5192,85.74,-0.2321,0.0756,0.3076,1516.7753,0.204944,-388.250291,-388.240717,-388.239772,-388.28572,36.027,-2138.3712044261,-2152.8051664441,-2165.845430973,-1984.6063990661 -gdb_60141,CC(C)OC1C2CCC12,3.23338,1.03812,0.97493,1.0187,86.11,-0.2321,0.0853,0.3174,1373.3744,0.204739,-388.259343,-388.24979,-388.248846,-388.294262,36.209,-2144.0514158941,-2158.498555601,-2171.539447639,-1989.966580944 -gdb_60142,CC(C)OC1C2COC12,3.39693,1.02799,0.96521,2.6422,79.05,-0.2277,0.0732,0.3009,1340.9739,0.180504,-424.169768,-424.160463,-424.159519,-424.204597,34.635,-1951.50906437,-1964.334093312,-1976.18899334,-1810.48269171 -gdb_60143,CC(O)CC1C2CCC12,3.33475,0.95954,0.91001,1.2194,85.47,-0.243,0.0653,0.3083,1429.8782,0.205424,-388.260718,-388.25118,-388.250236,-388.29559,36.443,-2144.914240769,-2159.370793111,-2172.411685149,-1990.799912896 -gdb_60144,CC(O)CC1C2CCN12,3.49125,0.93237,0.85754,1.9139,82.1,-0.2213,0.0682,0.2895,1453.8463,0.193844,-404.29894,-404.289546,-404.288602,-404.333563,35.607,-2020.2947184231,-2033.952451808,-2046.400347841,-1872.4015147761 -gdb_60145,CC(O)CC1C2COC12,3.6303,0.89032,0.81764,1.9475,78.7,-0.2325,0.0711,0.3037,1480.9544,0.181464,-424.177903,-424.168668,-424.167724,-424.212464,34.79,-1956.6138500851,-1969.4828046571,-1981.337704685,-1815.419305013 -gdb_60146,CC(O)CN1C2CCC12,3.43162,1.01332,0.95012,1.9275,82.6,-0.2305,0.0643,0.2948,1364.3339,0.193545,-404.297491,-404.288219,-404.287275,-404.331727,35.541,-2019.385457882,-2033.119747365,-2045.567643398,-1871.249408252 -gdb_60147,CC(C)CC1CC(=N)O1,3.93625,0.82509,0.73052,2.8139,84.78,-0.2594,0.0302,0.2896,1615.7521,0.193115,-404.363872,-404.354043,-404.353098,-404.399286,36.422,-2061.0401328111,-2074.4248997811,-2086.872168305,-1913.6432887831 -gdb_60148,CC(C)CC1CC(=O)C1,4.25428,0.73764,0.65934,3.0164,86.91,-0.2384,-0.0158,0.2227,1740.9081,0.203318,-388.311231,-388.301025,-388.300081,-388.347199,37.837,-2176.6116028861,-2190.6489792161,-2203.689871254,-2023.1850248771 -gdb_60149,CC(C)CC1CC(=O)N1,3.95553,0.73241,0.72611,3.9521,83.93,-0.2457,0.0383,0.284,1680.5372,0.193088,-404.385055,-404.375004,-404.37406,-404.42086,36.976,-2074.3326559581,-2087.5781159301,-2100.026011963,-1927.1811679491 -gdb_60150,CC(C)CC1CC(=O)O1,3.95347,0.82445,0.73092,4.0822,79.66,-0.2733,0.0124,0.2858,1590.3033,0.18111,-424.268817,-424.259163,-424.258218,-424.3041,35.407,-2013.6632033111,-2026.2692316121,-2038.123504131,-1872.9217197371 -gdb_60151,CC(C)CN1CC(=O)C1,4.37237,0.72908,0.72134,2.5633,84.38,-0.2297,-0.0232,0.2065,1673.1867,0.191679,-404.345997,-404.335981,-404.335037,-404.381481,36.707,-2049.8234094361,-2063.0908322231,-2075.538728256,-1902.470491038 -gdb_60152,CC(C)OC1CC(=O)C1,4.31539,0.75075,0.73417,3.1672,80.57,-0.2402,-0.0193,0.2209,1631.2134,0.178985,-424.235826,-424.225821,-424.224877,-424.271771,36.549,-1992.961053892,-2005.346826534,-2017.201726562,-1852.634981276 -gdb_60153,CC(O)CC1CC(=N)O1,4.10935,0.76599,0.75456,3.6248,77.67,-0.2573,0.0313,0.2887,1592.4619,0.169612,-440.290707,-440.281153,-440.280209,-440.32579,35.22,-1878.7952039771,-1890.5748029251,-1901.836706948,-1744.3055925701 -gdb_60154,CC(O)CC1CC(=O)C1,4.46122,0.7606,0.68049,4.4965,80.1,-0.232,-0.0094,0.2226,1656.6325,0.179859,-424.239112,-424.229186,-424.228242,-424.274719,36.601,-1995.023048466,-2007.4583943191,-2019.313294347,-1854.4848778081 -gdb_60155,CC(O)CC1CC(=O)N1,4.23806,0.7345,0.72766,4.4314,76.81,-0.245,0.0366,0.2815,1624.7514,0.169644,-440.312098,-440.302381,-440.301437,-440.347387,35.71,-1892.2182489961,-1903.8955639771,-1915.157468,-1757.8579044431 -gdb_60156,CC(O)CC1CC(=O)O1,4.1445,0.76979,0.75811,3.9699,72.65,-0.2705,0.0153,0.2858,1560.3703,0.157569,-460.196556,-460.18713,-460.186186,-460.231524,34.27,-1831.9855426131,-1842.9569099691,-1853.625817987,-1704.161331804 -gdb_60157,CC(O)CN1CC(=O)C1,4.80977,0.73414,0.72663,1.8431,77.48,-0.2453,-0.0322,0.2131,1609.3322,0.168709,-440.274407,-440.264898,-440.263954,-440.30936,34.974,-1868.566807277,-1880.37464413,-1891.636548153,-1733.9956197 -gdb_60158,CC(C)CC1CC(C)C1,3.85418,0.71052,0.64799,0.1936,97.2,-0.276,0.0823,0.3583,1897.5073,0.250948,-353.564539,-353.553606,-353.552662,-353.601053,41.154,-2471.5552655931,-2488.6912813651,-2504.104157423,-2291.985407626 -gdb_60159,CC(C)CC1CC(C)O1,3.43374,0.81142,0.73847,1.5725,90.13,-0.241,0.0873,0.3284,1700.3997,0.227241,-389.494236,-389.483598,-389.482654,-389.530649,39.451,-2291.1062675171,-2306.6496654471,-2320.876549495,-2124.5879692411 -gdb_60160,CC(C)CC1CC(O)C1,3.92425,0.7109,0.64771,1.4367,89.87,-0.2524,0.077,0.3294,1829.6077,0.227467,-389.488952,-389.478288,-389.477344,-389.525226,39.954,-2287.790509961,-2303.3175926571,-2317.544476705,-2121.184987934 -gdb_60161,CC(C)OC1CC(C)C1,4.00143,0.75873,0.69006,0.9783,91,-0.2396,0.0814,0.321,1778.0462,0.226797,-389.490399,-389.479721,-389.478776,-389.526809,39.779,-2288.6985154841,-2304.216813054,-2318.443069593,-2122.178334681 -gdb_60162,CC(C)OC1CC(O)C1,2.92247,1.01417,0.88012,2.5208,82.78,-0.2469,0.0736,0.3205,1443.8185,0.203732,-425.413386,-425.403293,-425.402349,-425.448917,38.065,-2104.0389320181,-2118.1465893561,-2131.187481394,-1950.082108904 -gdb_60163,CC(C)OC1CN(C1)C,4.05102,0.77332,0.7379,1.5041,88.16,-0.206,0.0819,0.2879,1704.474,0.214994,-405.5205,-405.509913,-405.508969,-405.556678,38.7,-2158.9829925491,-2173.669213185,-2187.303101228,-1998.694603625 -gdb_60164,CC(O)CC1CC(C)C1,3.98856,0.72818,0.6655,1.2578,90.07,-0.2558,0.0717,0.3275,1815.1033,0.227436,-389.492057,-389.481408,-389.480464,-389.52807,39.958,-2289.738925406,-2305.275420737,-2319.502304785,-2122.96962353 -gdb_60165,CC(O)CC1CC(C)O1,3.5843,0.77294,0.73858,2.5513,82.98,-0.2378,0.0723,0.3101,1682.6879,0.20365,-425.420661,-425.41024,-425.409295,-425.456851,38.312,-2108.6040599931,-2122.5058943791,-2135.546158908,-1955.06076531 -gdb_60166,CC(O)CC1CC(O)C1,4.05652,0.72965,0.66647,1.8569,82.76,-0.2501,0.0702,0.3203,1746.1173,0.203992,-425.416568,-425.406209,-425.405265,-425.452283,38.733,-2106.0356656561,-2119.9764056,-2133.017297638,-1952.1943041981 -gdb_60167,CC(O)CN1CC(O)C1,4.01465,0.77636,0.73724,1.8436,80,-0.2348,0.0696,0.3043,1623.8012,0.193039,-441.454873,-441.444951,-441.444007,-441.490133,36.963,-1981.4682265571,-1994.7940076811,-2007.241903714,-1833.7187224711 -gdb_60168,CC(C)CC1CC1(C)C,3.10026,0.78558,0.70805,0.0518,97.49,-0.2541,0.0826,0.3367,1796.2912,0.249799,-353.564133,-353.552704,-353.55176,-353.600657,43.043,-2471.3004969391,-2488.1252682471,-2503.538144305,-2291.7369140621 -gdb_60169,CC(C)CC1CC1(C)O,3.2104,0.78232,0.72465,1.2085,89.95,-0.2448,0.0784,0.3232,1723.8897,0.226015,-389.489101,-389.477971,-389.477026,-389.525182,41.932,-2287.8840088021,-2303.1186723041,-2317.344928843,-2121.157377538 -gdb_60170,CC(C)CC1OC1(C)C,3.31077,0.81354,0.7212,1.5902,90.4,-0.254,0.0823,0.3362,1727.392,0.225489,-389.495811,-389.484476,-389.483532,-389.532703,41.642,-2292.0945941921,-2307.200618349,-2321.427502397,-2125.8768727271 -gdb_60171,CC(C)OC1CC1(C)C,3.15773,0.86914,0.80508,0.9308,90.97,-0.231,0.0898,0.3208,1621.7311,0.225353,-389.486879,-389.475674,-389.474729,-389.523109,41.751,-2286.489683804,-2301.6772841311,-2315.90354067,-2119.856551381 -gdb_60172,CC(C)OC1CC1(C)O,2.88193,0.97805,0.89376,0.5602,83.28,-0.2293,0.0794,0.3088,1455.8175,0.201705,-425.411362,-425.400512,-425.399568,-425.447111,40.579,-2102.7688538021,-2116.401486827,-2129.442378865,-1948.94882765 -gdb_60173,CC(O)CC1CC1(C)C,3.28864,0.7856,0.73178,1.4017,90.11,-0.2474,0.0718,0.3191,1720.3506,0.225976,-389.489886,-389.478593,-389.477648,-389.526553,41.976,-2288.3766033671,-2303.508982902,-2317.735239441,-2122.017692377 -gdb_60174,CC(O)CC1CC1(C)O,3.36462,0.78422,0.73124,2.1225,82.83,-0.2422,0.0684,0.3106,1666.6439,0.202194,-425.414757,-425.403739,-425.402795,-425.451161,40.886,-2104.8992468571,-2118.42645837,-2131.467350408,-1951.4902391 -gdb_60175,CC(O)CC1NC1(C)C,3.45785,0.88623,0.85544,3.3209,86.73,-0.2377,0.0654,0.3032,1528.8427,0.216363,-405.541216,-405.530832,-405.529888,-405.576168,39.707,-2171.9824689931,-2186.796073956,-2200.429961999,-2010.924754035 -gdb_60176,CC(O)CC1OC1(C)C,2.90839,0.84071,0.78711,1.5825,82.5,-0.2486,0.0663,0.3149,1615.0176,0.201912,-425.421981,-425.410931,-425.409986,-425.458552,40.472,-2109.4323718731,-2122.939503098,-2135.979767627,-1956.128158119 -gdb_60177,CC(O)CN1CC1(C)C,3.2864,0.848,0.7714,2.1985,87.21,-0.2276,0.0821,0.3097,1625.488,0.214632,-405.52939,-405.518478,-405.517534,-405.565648,40.669,-2164.561547559,-2179.04382777,-2192.677715813,-2004.323359355 -gdb_60178,CC(C)CC1CC1C#C,2.7911,0.88012,0.75005,0.901,92.61,-0.2391,0.0512,0.2902,1619.9596,0.203285,-351.120582,-351.11006,-351.109116,-351.156434,39.462,-2193.6534923081,-2207.4932033031,-2220.534095341,-2040.410146927 -gdb_60179,CC(C)CC1CC1C#N,2.91242,0.86079,0.73105,4.2332,87.49,-0.2839,0.0311,0.315,1618.5558,0.193235,-367.229484,-367.219328,-367.218384,-367.265312,37.239,-2113.3863060821,-2126.5665051181,-2139.014401151,-1966.5052744521 -gdb_60180,CC(C)CC1NC1C#C,2.99056,0.86097,0.73037,1.5444,89.6,-0.2446,0.0375,0.2821,1627.1305,0.192042,-367.160093,-367.149709,-367.148764,-367.196083,38.497,-2069.8428290631,-2082.879956047,-2095.327224571,-1923.0634538911 -gdb_60181,CC(C)CC1NC1C#N,3.0268,0.8602,0.73231,4.7051,84.24,-0.2743,0.0165,0.2908,1597.7777,0.181739,-383.26692,-383.256886,-383.255942,-383.302801,36.418,-1988.2735616621,-2000.6411365431,-2012.496036571,-1847.8031619761 -gdb_60182,CC(C)CC1OC1C#C,3.04233,0.87863,0.74125,1.5742,85.78,-0.2593,0.0209,0.2802,1590.0875,0.17922,-387.042602,-387.032304,-387.03136,-387.078574,37.723,-2008.387107639,-2020.5896476531,-2032.444547681,-1868.3340014381 -gdb_60183,CC(C)CC1OC1C#N,2.95972,0.88912,0.78643,3.7479,80.38,-0.2961,-0.0025,0.2936,1522.6214,0.168825,-403.147655,-403.137739,-403.136795,-403.183208,35.709,-1925.7046392721,-1937.2577074711,-1948.519611494,-1791.765980767 -gdb_60184,CC(C)CN1CC1C#C,2.95421,0.89144,0.7663,0.8622,90.14,-0.2287,0.0342,0.2629,1579.8557,0.191372,-367.154494,-367.144101,-367.143157,-367.190262,38.499,-2066.329406172,-2079.360885575,-2091.808781608,-1919.4107240021 -gdb_60185,CC(C)CN1CC1C#N,2.92871,0.92931,0.77901,3.2132,84.38,-0.2553,0.0131,0.2685,1520.9855,0.181189,-383.259999,-383.249999,-383.249055,-383.2955,36.381,-1983.930571873,-1996.3194820601,-2008.174382088,-1843.221718767 -gdb_60186,CC(C)OC1CC1C#C,2.38499,1.16117,0.92689,1.3503,85.82,-0.2278,0.0496,0.2775,1368.8918,0.178898,-387.040529,-387.030282,-387.029338,-387.07606,38.139,-2007.086281482,-2019.320824455,-2031.175724483,-1866.756443812 -gdb_60187,CC(C)OC1CC1C#N,2.76905,0.99575,0.83582,5.214,81.14,-0.2598,0.0345,0.2943,1447.3053,0.168633,-403.147623,-403.137687,-403.136743,-403.183367,35.949,-1925.6845589841,-1937.2250770031,-1948.486981026,-1791.865754698 -gdb_60188,CC(O)CC1CC1C#C,2.87405,0.89707,0.78047,2.1195,85.95,-0.2353,0.0546,0.2898,1541.9587,0.179723,-387.046645,-387.036358,-387.035414,-387.082321,38.29,-2010.9241265261,-2023.133569139,-2034.988469167,-1870.685277661 -gdb_60189,CC(O)CC1CC1C#N,2.90296,0.89531,0.78253,3.1684,80.19,-0.2685,0.0317,0.3002,1511.5333,0.169665,-403.155601,-403.145737,-403.144792,-403.191091,36.048,-1930.6908257861,-1942.276524453,-1953.537800967,-1796.712634214 -gdb_60190,CC(O)CC1NC1C#C,2.87175,0.9342,0.85407,3.2011,82.47,-0.2451,0.0258,0.2709,1452.3245,0.16924,-403.08993,-403.080212,-403.079268,-403.124862,36.523,-1889.481682247,-1901.158997228,-1912.420901251,-1755.153340653 -gdb_60191,CC(O)CC1NC1C#N,2.94753,0.92272,0.84571,5.1974,77.25,-0.2578,0.0043,0.2621,1435.7733,0.158857,-419.194994,-419.185594,-419.18465,-419.22974,34.594,-1806.806116479,-1817.7937990691,-1828.462707087,-1678.7384321781 -gdb_60192,CC(O)CC1OC1C#C,2.55674,0.97554,0.80112,1.8313,77.64,-0.256,0.0207,0.2767,1467.4725,0.155675,-422.969129,-422.959111,-422.958167,-423.00496,36.546,-1825.9489060331,-1836.54941557,-1847.218323588,-1698.9222591631 -gdb_60193,CC(O)CC1OC1C#N,2.59934,0.97872,0.80741,3.4804,72.59,-0.2777,-0.0023,0.2755,1435.9141,0.145352,-439.073934,-439.064281,-439.063337,-439.109475,34.491,-1743.1108154341,-1753.0511855031,-1763.127097516,-1622.279564921 -gdb_60194,CC(O)CN1CC1C#C,2.98612,0.92847,0.80387,1.7782,82.7,-0.2277,0.0345,0.2622,1483.6619,0.16791,-403.079304,-403.069239,-403.068294,-403.114534,37.3,-1882.813771613,-1894.273340971,-1905.534617485,-1748.672427701 -gdb_60195,CC(O)CN1CC1C#N,2.46194,1.28263,1.04338,2.6679,76.29,-0.2441,0.0079,0.252,1219.872,0.158216,-419.183533,-419.174089,-419.173145,-419.217752,34.883,-1799.6142358301,-1810.574308024,-1821.243216042,-1671.2158542861 -gdb_60196,CN(C)CC1OC1C#N,3.16753,0.89931,0.79701,3.2863,77.8,-0.2252,-0.0045,0.2208,1480.6125,0.157401,-419.176116,-419.166394,-419.16545,-419.211486,34.552,-1794.960001577,-1805.7456262691,-1816.414534287,-1667.283882892 -gdb_60197,CC(C)CC1CC1C=O,3.22181,0.7583,0.66311,3.4092,88.21,-0.2439,-0.0155,0.2284,1756.1118,0.203573,-388.29993,-388.289491,-388.288546,-388.336022,38.19,-2169.5201236771,-2183.4112904101,-2196.451554939,-2016.1713567841 -gdb_60198,CC(C)CC1CN1C=O,2.7394,0.89581,0.78827,3.6636,84.41,-0.2486,0.0043,0.253,1561.2123,0.192425,-404.35184,-404.341643,-404.340699,-404.387725,36.918,-2053.489944523,-2066.6437881811,-2079.091684214,-1906.3886572341 -gdb_60199,CC(C)CC1NC1C=O,3.28043,0.76766,0.67563,3.256,84.62,-0.2474,-0.0256,0.2218,1719.2867,0.192075,-404.340259,-404.329914,-404.32897,-404.376483,37.414,-2046.222762794,-2059.28373512,-2071.731631153,-1899.3342010561 -gdb_60200,CC(C)CC1OC1C=O,3.42919,0.75177,0.67709,2.7841,81.12,-0.2591,-0.0403,0.2189,1714.3494,0.17921,-424.220847,-424.210559,-424.209615,-424.257452,36.674,-1983.5615965811,-1995.7697841761,-2007.624684204,-1843.6496799051 -gdb_60201,CC(C)CN1CC1C=O,3.34307,0.75154,0.69962,2.9432,86.16,-0.2394,-0.0297,0.2097,1709.6817,0.191524,-404.332265,-404.32195,-404.321006,-404.368213,37.338,-2041.206455848,-2054.2862534441,-2066.734149477,-1894.1447016261 -gdb_60202,CC(C)OC1CC1C=O,2.46906,1.07647,0.84357,3.2273,81.12,-0.2375,-0.0138,0.2236,1433.1661,0.179151,-424.22207,-424.211928,-424.210984,-424.257848,36.852,-1984.329040088,-1996.628843997,-2008.483744025,-1843.8981734691 -gdb_60203,CC(O)CC1CC1C=O,3.39031,0.76333,0.68003,4.483,81.53,-0.2402,-0.0118,0.2284,1685.2062,0.179946,-424.22608,-424.215849,-424.214905,-424.262152,37.029,-1986.8453511781,-1999.0893067861,-2010.944206814,-1846.5989722051 -gdb_60204,CC(O)CC1CN1C=O,2.89063,0.88383,0.78028,4.1784,77.4,-0.2487,0.0037,0.2524,1521.272,0.16882,-440.278362,-440.268411,-440.267467,-440.314022,35.738,-1871.0486053721,-1882.579083247,-1893.84098727,-1736.9210666581 -gdb_60205,CC(O)CC1NC1C=O,3.33953,0.80269,0.75371,3.1396,77.61,-0.2538,-0.0376,0.2162,1573.3268,0.169334,-440.268932,-440.259215,-440.258271,-440.304481,35.47,-1865.1311955021,-1876.8085104831,-1888.070414506,-1730.9340032891 -gdb_60206,CC(O)CC1OC1C=O,2.66873,0.98397,0.83174,2.1747,72.84,-0.2591,-0.0436,0.2156,1427.4884,0.155903,-460.146146,-460.13628,-460.135335,-460.181792,35.208,-1800.3528139231,-1811.0480773191,-1821.716357828,-1672.954054216 -gdb_60207,CC(O)CN1CC1C=O,2.84205,0.95313,0.85857,3.4952,77.86,-0.2311,-0.0267,0.2044,1430.1279,0.168372,-440.252533,-440.242629,-440.241685,-440.287743,36.06,-1854.8406754111,-1866.4006462091,-1877.662550232,-1720.430757647 -gdb_60208,CC(C)CC1CC2CC12,3.58771,0.87677,0.78437,0.3216,92.53,-0.2492,0.0828,0.3321,1590.9026,0.228824,-352.334858,-352.325094,-352.32415,-352.369756,37.725,-2327.770990878,-2343.8634591831,-2358.090343231,-2160.5580401391 -gdb_60209,CC(C)CC1CC2OC12,3.63511,0.89271,0.7981,1.8172,85.34,-0.2485,0.0809,0.3294,1529.4338,0.204506,-388.25822,-388.248665,-388.24772,-388.293037,36.248,-2143.3467232871,-2157.7926079761,-2170.832872505,-1989.1978824191 -gdb_60210,CC(C)CC1OC2CC12,3.74021,0.91484,0.83012,1.6222,85.8,-0.2332,0.0843,0.3175,1502.5925,0.204704,-388.254917,-388.245429,-388.244485,-388.289697,36.231,-2141.27406106,-2155.7619888521,-2168.80288089,-1987.102002359 -gdb_60211,CC(C)OC1CC2CC12,3.61275,0.96637,0.85222,1.0137,86.51,-0.2404,0.082,0.3224,1466.7725,0.204573,-388.262035,-388.252472,-388.251527,-388.296987,36.329,-2145.7406701221,-2160.181534739,-2173.221799268,-1991.676542969 -gdb_60212,CC(C)OC1CC2NC12,3.70969,0.95811,0.84562,2.0836,83.41,-0.2246,0.0776,0.3022,1454.8844,0.193013,-404.296951,-404.287505,-404.286561,-404.331858,35.605,-2019.046603022,-2032.6717059391,-2045.119601972,-1871.331611931 -gdb_60213,CC(C)OC1CC2OC12,3.74918,0.96078,0.84745,2.6919,79.44,-0.241,0.0767,0.3177,1431.4167,0.180147,-424.180711,-424.171349,-424.170405,-424.215604,34.874,-1958.375895357,-1971.1651562861,-1983.020056314,-1817.389683273 -gdb_60214,CC(C)OC1CN2CC12,3.74396,0.95856,0.85151,1.8543,82.65,-0.2327,0.0711,0.3037,1445.4901,0.193092,-404.298454,-404.28905,-404.288106,-404.333223,35.341,-2019.9897490491,-2033.641207344,-2046.0891033771,-1872.188161716 -gdb_60215,CC(O)CC1CC2CC12,3.75066,0.89078,0.80443,1.2228,85.52,-0.2484,0.0711,0.3195,1521.6039,0.205195,-388.262413,-388.25286,-388.251916,-388.2971,36.599,-2145.977868524,-2160.425008231,-2173.465900269,-1991.747451486 -gdb_60216,CC(O)CC1CC2CN12,3.52133,0.9152,0.86321,1.2307,82.15,-0.2251,0.0716,0.2966,1458.6411,0.193682,-404.301273,-404.291856,-404.290911,-404.335865,35.74,-2021.75869692,-2035.401997598,-2047.849266122,-1873.846040494 -gdb_60217,CC(O)CC1CC2NC12,3.7466,0.9074,0.82065,1.6507,82.28,-0.2243,0.0758,0.3002,1480.9847,0.193835,-404.3019,-404.292503,-404.291559,-404.336544,35.793,-2022.1521450631,-2035.8079959211,-2048.255891954,-1874.272119105 -gdb_60218,CC(O)CC1CC2OC12,3.77516,0.91212,0.82516,0.9706,78.31,-0.2487,0.0706,0.3193,1454.3572,0.180945,-424.186149,-424.176829,-424.175884,-424.22082,35.075,-1961.7882892991,-1974.603905606,-1986.458178125,-1820.6627702171 -gdb_60219,CC(O)CC1CN2CC12,3.89765,0.88796,0.80778,2.7354,81.6,-0.2272,0.0641,0.2913,1495.0017,0.193725,-404.300031,-404.290638,-404.289693,-404.334612,35.599,-2020.9793307421,-2034.637691636,-2047.08496016,-1873.059771717 -gdb_60220,CC(O)CC1OC2CC12,3.87086,0.97008,0.89823,3.281,78.77,-0.2471,0.0712,0.3183,1384.521,0.181888,-424.185812,-424.176925,-424.175981,-424.219635,34.388,-1961.5768187661,-1974.66414647,-1986.519046498,-1819.919172052 -gdb_60221,CC(C)CC1CC=CC1,3.63522,0.79543,0.76891,0.127,93.95,-0.2335,0.0313,0.2648,1658.0413,0.229081,-352.381013,-352.37101,-352.370066,-352.416458,37.906,-2356.733668773,-2372.6761624271,-2386.903046475,-2189.863965457 -gdb_60222,CC(C)CC1CN=CO1,3.77696,0.91174,0.78264,1.7996,82.62,-0.2459,0.0255,0.2714,1515.9013,0.194309,-404.375547,-404.365945,-404.365001,-404.411046,35.087,-2068.3663003861,-2081.8935118991,-2094.341407932,-1921.0227946231 -gdb_60223,CC(C)OC1CC=CC1,3.3935,0.93094,0.86749,1.0333,87.57,-0.2356,0.0322,0.2678,1483.4735,0.204666,-388.30503,-388.295225,-388.29428,-388.340566,36.592,-2172.720419577,-2187.009427016,-2200.049691545,-2019.02275768 -gdb_60224,CC(C)OC1CN=CO1,3.72813,1.01484,0.86388,2.4157,76.34,-0.2549,0.0239,0.2788,1382.573,0.170299,-440.307382,-440.298164,-440.29722,-440.342306,33.579,-1889.2589165521,-1901.249358524,-1912.511262547,-1754.669531214 -gdb_60225,CC(O)CC1CC=CC1,3.88125,0.8632,0.73857,1.4017,86.98,-0.2319,0.032,0.2639,1587.6961,0.205458,-388.307651,-388.297913,-388.296968,-388.342781,36.766,-2174.3651206661,-2188.696171208,-2201.736435737,-2020.412690115 -gdb_60226,CC(O)CC1CN=CO1,3.9041,0.84543,0.83449,2.4762,75.44,-0.244,0.0267,0.2707,1472.9809,0.170908,-440.302873,-440.293599,-440.292654,-440.33781,33.821,-1886.4294784711,-1898.384779939,-1909.646056453,-1751.8482507501 -gdb_60227,CC(C)CC1CCC1=O,2.96895,0.96856,0.77048,2.6348,86.94,-0.2389,-0.0185,0.2204,1552.6535,0.203823,-388.311975,-388.301763,-388.300819,-388.348215,37.608,-2177.0784695821,-2191.1120808581,-2204.152972896,-2023.8225740211 -gdb_60228,CC(C)CC1CNC1=O,2.8519,0.94187,0.8609,3.3284,83.29,-0.2442,0.0361,0.2802,1483.0505,0.193462,-404.382944,-404.372837,-404.371893,-404.418693,36.775,-2073.0079844591,-2086.2183039271,-2098.66619996,-1925.8213559461 -gdb_60229,CC(C)CC1COC1=N,3.00186,0.97975,0.7788,2.3956,83.73,-0.2624,0.026,0.2883,1512.0418,0.193508,-404.357502,-404.347676,-404.346731,-404.392933,36.199,-2057.0429004811,-2070.4295499781,-2082.876818502,-1909.6567241061 -gdb_60230,CC(C)CC1COC1=O,2.92824,0.92945,0.85666,3.797,78.55,-0.2701,0.0102,0.2803,1470.1545,0.181611,-424.263582,-424.253883,-424.252939,-424.298973,35.165,-2010.3781936961,-2022.9559840921,-2034.8108841201,-1869.7044810941 -gdb_60231,CC(C)CC1NCC1=O,3.10249,0.83843,0.78247,2.5617,83.92,-0.2414,-0.0228,0.2186,1589.8549,0.192523,-404.350662,-404.34057,-404.339626,-404.386568,36.847,-2052.750738921,-2065.9704710241,-2078.418367057,-1905.6626293211 -gdb_60232,CC(C)CC1OCC1=O,3.18621,0.91949,0.75298,1.0522,80.33,-0.256,-0.0317,0.2243,1543.2587,0.179897,-424.23125,-424.221341,-424.220397,-424.2668,35.892,-1990.0895727081,-2002.5355862141,-2014.390486242,-1849.515634037 -gdb_60233,CC(C)CN1CCC1=O,2.94233,0.9697,0.81734,3.4941,84.64,-0.2386,0.0367,0.2752,1502.0553,0.19339,-404.382728,-404.372668,-404.371724,-404.418759,36.355,-2072.872442515,-2086.112254906,-2098.560150939,-1925.8627715401 -gdb_60234,CC(C)NC1COC1=N,3.03138,1.03347,0.81144,2.9223,80.96,-0.2316,0.0235,0.2551,1447.7408,0.182059,-420.395199,-420.385538,-420.384594,-420.430339,35.617,-1932.09393591,-1944.6949441391,-1956.549844167,-1790.902528383 -gdb_60235,CC(C)NC1COC1=O,3.27819,0.92135,0.75415,4.6393,76.17,-0.2353,0.0059,0.2412,1516.0813,0.169756,-440.301591,-440.291989,-440.291045,-440.336736,34.954,-1885.625011933,-1897.3744904491,-1908.636394472,-1751.174306084 -gdb_60236,CC(C)OC1CCC1=O,2.91417,0.99195,0.88152,2.0991,80.39,-0.2245,-0.0235,0.201,1440.6103,0.179551,-424.232985,-424.222946,-424.222002,-424.268977,36.345,-1991.1783008231,-2003.542738159,-2015.397638187,-1850.88172113 -gdb_60237,CC(C)OC1CNC1=O,2.99512,1.08633,0.83822,2.8891,77.4,-0.2324,0.0247,0.257,1397.272,0.169284,-440.303193,-440.293439,-440.292495,-440.338369,35.334,-1886.6302813511,-1898.284378499,-1909.546282522,-1752.199028281 -gdb_60238,CC(C)OC1COC1=N,3.05574,1.06243,0.82812,1.9558,77.59,-0.2562,0.0151,0.2713,1411.0117,0.169204,-440.278469,-440.2689,-440.267956,-440.313569,34.859,-1871.115748835,-1882.885935148,-1894.1478391711,-1736.636805081 -gdb_60239,CC(C)OC1COC1=O,3.0903,1.06868,0.83465,3.6083,72.59,-0.2541,-0.002,0.2521,1384.5065,0.157231,-460.182663,-460.173245,-460.172301,-460.21766,33.834,-1823.2675600761,-1834.243947504,-1844.912855522,-1695.4615470281 -gdb_60240,CC(O)CC1CCC1=O,3.00189,0.92136,0.83959,3.3593,79.82,-0.2362,-0.015,0.2213,1484.7863,0.180309,-424.240273,-424.230342,-424.229398,-424.275771,36.421,-1995.7515864151,-2008.1837947231,-2020.038694751,-1855.145017276 -gdb_60241,CC(O)CC1CNC1=O,2.98088,0.95262,0.86393,2.3019,76.38,-0.2425,0.0389,0.2814,1428.044,0.169871,-440.310505,-440.300619,-440.299675,-440.345915,35.663,-1891.2186271591,-1902.789893119,-1914.051797142,-1756.9342111951 -gdb_60242,CC(O)CC1COC1=N,3.03992,0.93397,0.85299,1.5546,76.62,-0.2598,0.0308,0.2906,1440.4533,0.169971,-440.286561,-440.276914,-440.275969,-440.321689,35.11,-1876.1935516631,-1887.9147922741,-1899.176068788,-1741.7321781611 -gdb_60243,CC(O)CC1COC1=O,3.07109,0.93904,0.85915,3.2816,71.7,-0.2676,0.0134,0.2809,1415.6224,0.157986,-460.191386,-460.181908,-460.180963,-460.226467,34.05,-1828.7413210831,-1839.6800579711,-1850.34833848,-1700.988018791 -gdb_60244,CC(O)CC1NCC1=O,3.30515,0.94268,0.78374,2.4945,77.04,-0.2502,-0.0354,0.2148,1470.669,0.169848,-440.28069,-440.271289,-440.270345,-440.315518,34.74,-1872.509446324,-1884.385054149,-1895.646958172,-1737.8598201221 -gdb_60245,CC(O)CC1OCC1=O,3.40984,0.94753,0.78931,0.9802,73.36,-0.2579,-0.0412,0.2167,1446.2386,0.156925,-460.160513,-460.151146,-460.150202,-460.195254,34.2,-1809.3682357261,-1820.3766261131,-1831.045534131,-1681.401580374 -gdb_60246,CC(O)CN1CCC1=O,3.26022,1.08403,0.85509,4.5366,77.74,-0.248,0.0222,0.2701,1377.3443,0.170793,-440.315244,-440.305965,-440.30502,-440.349891,34.036,-1894.1923923101,-1906.144556233,-1917.405832747,-1759.429186979 -gdb_60247,CC(C)CC1CCC1C,2.88813,0.88013,0.74276,0.1661,96.19,-0.2747,0.0792,0.3538,1693.4257,0.25128,-353.560697,-353.549856,-353.548912,-353.596817,41.029,-2469.144376015,-2486.3381226151,-2501.750998673,-2289.327279502 -gdb_60248,CC(C)CC1CCC1O,2.71237,0.93254,0.76003,1.3716,88.79,-0.2529,0.0762,0.3291,1609.5948,0.228086,-389.487365,-389.476909,-389.475965,-389.522924,39.657,-2286.7946531781,-2302.4522577461,-2316.679141794,-2119.7404622161 -gdb_60249,CC(C)CC1COC1C,2.86183,0.84232,0.78328,1.7891,89,-0.239,0.0767,0.3157,1647.2725,0.227333,-389.485796,-389.475013,-389.474069,-389.522519,39.387,-2285.8100915571,-2301.2625006821,-2315.48938473,-2119.4863210711 -gdb_60250,CC(C)CC1OCC1C,2.87412,0.88115,0.79494,1.6051,89.48,-0.2392,0.0814,0.3206,1625.9062,0.227427,-389.486352,-389.475541,-389.474597,-389.523672,39.335,-2286.1589865611,-2301.5938254341,-2315.820709482,-2120.209838948 -gdb_60251,CC(C)CC1OCC1O,2.89127,0.96164,0.78459,2.4744,82.62,-0.2442,0.0619,0.306,1541.0167,0.203606,-425.410243,-425.399643,-425.398699,-425.446999,38.247,-2102.0666712311,-2115.8561815061,-2128.8970735441,-1948.8785466421 -gdb_60252,CC(C)OC1CCC1C,2.88752,0.92561,0.85185,0.962,89.8,-0.2389,0.0788,0.3176,1558.3065,0.227016,-389.488127,-389.477414,-389.47647,-389.524443,39.724,-2287.2728150361,-2302.769149791,-2316.996033839,-2120.693648387 -gdb_60253,CC(C)OC1CCC1O,2.96759,1.01926,0.85787,2.2244,82.79,-0.2485,0.0667,0.3152,1460.9602,0.203729,-425.415377,-425.405087,-425.404143,-425.451508,38.133,-2105.288302437,-2119.272340502,-2132.31323254,-1951.707984723 -gdb_60254,CC(C)OC1COC1C,2.89271,0.92976,0.8737,2.2821,82.65,-0.2431,0.0727,0.3158,1501.3448,0.202924,-425.410391,-425.399784,-425.39884,-425.447281,38.066,-2102.1595425631,-2115.944660275,-2128.985552313,-1949.05550418 -gdb_60255,CC(O)CC1CCC1C,3.00746,0.89567,0.75932,1.3504,89.1,-0.2556,0.0701,0.3257,1621.831,0.227657,-389.488354,-389.477743,-389.476799,-389.524243,39.875,-2287.4152595791,-2302.975600252,-2317.2024843,-2120.568146587 -gdb_60256,CC(O)CC1CCC1O,2.81667,0.95089,0.77642,1.6185,82.08,-0.2529,0.0716,0.3244,1540.8873,0.204047,-425.413911,-425.403475,-425.402531,-425.449871,38.768,-2104.3683742431,-2118.2607959941,-2131.301688032,-1950.68075249 -gdb_60257,CC(O)CC1COC1C,3.06282,0.91299,0.76152,2.5464,81.74,-0.2367,0.0628,0.2995,1566.8356,0.203962,-425.412991,-425.402572,-425.401628,-425.449158,38.104,-2103.791065963,-2117.6941553671,-2130.735047405,-1950.2333385731 -gdb_60258,CC(O)CC1OCC1C,2.95416,0.97949,0.81562,3.453,82.25,-0.2454,0.0698,0.3153,1506.4869,0.204898,-425.417354,-425.407314,-425.40637,-425.452678,37.389,-2106.52888773,-2120.6698030451,-2133.710695083,-1952.4421702531 -gdb_60259,CC(O)CC1OCC1O,2.99529,1.00169,0.83179,4.2661,75.45,-0.2438,0.0514,0.2952,1437.7812,0.180991,-461.340987,-461.331092,-461.330148,-461.376233,36.366,-1922.2746750781,-1934.728846201,-1946.583746229,-1781.253949999 -gdb_60260,CC(C)CC1CCC=C1,3.63985,0.78048,0.7647,0.1032,95.25,-0.2335,0.0292,0.2627,1685.1639,0.229082,-352.380847,-352.370772,-352.369828,-352.416653,37.965,-2356.6295022791,-2372.5268152851,-2386.753699333,-2189.9863297121 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-gdb_60381,CC(C)OCC1(C)CN1,3.21436,0.85298,0.75544,2.5462,86.65,-0.2333,0.0765,0.3098,1646.3452,0.215092,-405.528974,-405.518059,-405.517115,-405.565621,39.899,-2164.3005038151,-2178.780901499,-2192.414789542,-2004.306416612 -gdb_60382,CC(C)OCC1(C)CO1,2.79274,0.96446,0.89206,1.2427,82.56,-0.242,0.0848,0.3268,1478.3151,0.202245,-425.409577,-425.398795,-425.39785,-425.446032,39.304,-2101.6487502371,-2115.324053874,-2128.364318403,-1948.271745439 -gdb_60383,CC(C)OCC1(CC1)O,3.39296,0.82315,0.73725,2.0282,83.55,-0.2413,0.0755,0.3168,1654.6346,0.202661,-425.411387,-425.400718,-425.399774,-425.447771,39.498,-2102.7845415271,-2116.530753681,-2129.571645719,-1949.36298359 -gdb_60384,CC(O)CCC1(C)CC1,3.31675,0.70781,0.69385,1.3915,89.88,-0.2556,0.0731,0.3287,1814.2501,0.226812,-389.488491,-389.477508,-389.476564,-389.524884,41.128,-2287.5012283121,-2302.828135637,-2317.055019685,-2120.970379856 -gdb_60385,CC(O)CCC1(C)CO1,3.27525,0.7642,0.69153,1.3334,82.39,-0.2588,0.073,0.3318,1730.339,0.202775,-425.415729,-425.404956,-425.404012,-425.452205,39.499,-2105.5091856051,-2119.1901368231,-2132.231028861,-1952.145358496 -gdb_60386,CC(O)CCC1(O)CC1,3.48921,0.70257,0.69136,2.1606,82.49,-0.2535,0.0687,0.3221,1772.6995,0.202979,-425.413813,-425.403079,-425.402135,-425.450004,40.058,-2104.3068783611,-2118.0123024301,-2131.053194468,-1950.764211187 -gdb_60387,CC(O)COC1(C)CC1,2.99245,0.9382,0.83104,2.1101,82.46,-0.2541,0.0762,0.3303,1514.3168,0.203015,-425.410476,-425.399926,-425.398982,-425.446698,39.351,-2102.2128808281,-2116.0337665531,-2129.074658591,-1948.689666433 -gdb_60388,CC(C)CCC1CC1C,3.48231,0.63703,0.58469,0.0978,97.35,-0.2603,0.0863,0.3466,2073.6723,0.250492,-353.560132,-353.548733,-353.547789,-353.597505,42.085,-2468.7898334301,-2485.6334300081,-2501.046306066,-2289.7590056941 -gdb_60389,CC(C)CCC1CC1O,3.51144,0.66131,0.60761,1.2782,89.97,-0.2518,0.0813,0.3331,1952.8587,0.226849,-389.482993,-389.471906,-389.470962,-389.52017,40.818,-2284.0511838301,-2299.3128302191,-2313.539714267,-2118.0123024301 -gdb_60390,CC(C)CCC1CN1C,3.23735,0.69596,0.67077,1.2815,93.68,-0.2196,0.0786,0.2982,1873.3437,0.238856,-369.591548,-369.580424,-369.57948,-369.628399,41.011,-2339.89948483,-2356.0264661301,-2370.846346183,-2166.9184713631 -gdb_60391,CC(C)CCC1OC1C,3.59006,0.66166,0.607,1.7493,90.43,-0.2563,0.084,0.3403,1970.4816,0.226428,-389.488265,-389.477097,-389.476153,-389.525506,40.482,-2287.3594112781,-2302.5702294381,-2316.797113486,-2121.3606904541 -gdb_60392,CC(C)CCN1CC1C,3.57322,0.66915,0.60628,1.182,94.33,-0.2194,0.0849,0.3043,1985.7535,0.238636,-369.594637,-369.583419,-369.582474,-369.631851,41.147,-2341.837860131,-2357.9058555851,-2372.725108129,-2169.084632431 -gdb_60393,CC(C)COC1CC1C,3.36827,0.76798,0.68891,0.8112,90.59,-0.2404,0.0862,0.3265,1786.4415,0.226344,-389.481094,-389.469994,-389.46905,-389.518036,40.531,-2282.859544239,-2298.113033011,-2312.339917059,-2116.673198224 -gdb_60394,CC(C)COC1CC1O,3.419,0.79129,0.71132,2.4579,82.92,-0.2366,0.0757,0.3123,1691.177,0.202857,-425.402418,-425.391674,-425.39073,-425.439147,39.207,-2097.1564133061,-2110.8555622851,-2123.8964543231,-1943.951345974 -gdb_60395,CC(C)OCC1CC1C,3.59334,0.69634,0.64125,0.9468,91.07,-0.2438,0.0854,0.3292,1901.3232,0.226484,-389.481001,-389.469855,-389.468911,-389.518227,40.545,-2282.801185902,-2298.02580926,-2312.252693308,-2116.793052443 -gdb_60396,CC(C)OCC1CC1O,3.63698,0.71297,0.65664,0.9878,83.66,-0.2406,0.0797,0.3202,1809.4658,0.202891,-425.403896,-425.393057,-425.392113,-425.440912,39.282,-2098.083871608,-2111.723407232,-2124.76429927,-1945.0588993591 -gdb_60397,CC(C)OCC1CN1C,3.30698,0.8116,0.70107,2.1039,87.51,-0.2227,0.0775,0.3002,1716.6092,0.214715,-405.512955,-405.502025,-405.501081,-405.549864,39.505,-2154.248437144,-2168.719422193,-2182.353310236,-1994.418757299 -gdb_60398,CC(C)OCC1NC1C,3.6869,0.77417,0.71598,1.1788,87.39,-0.2347,0.0762,0.3109,1720.7479,0.215354,-405.52348,-405.512593,-405.511649,-405.560168,39.68,-2160.8529693691,-2175.350937305,-2188.984825348,-2000.884610035 -gdb_60399,CC(C)OCC1OC1C,3.73054,0.7919,0.73058,1.604,83.61,-0.2448,0.0888,0.3336,1676.0603,0.202461,-425.407031,-425.396217,-425.395273,-425.443946,38.978,-2100.0511123231,-2113.706335672,-2126.74722771,-1946.962761665 -gdb_60400,CC(O)CCC1CC1C,3.65221,0.63541,0.58609,1.3545,90.22,-0.2536,0.0743,0.3279,2017.2336,0.227057,-389.48699,-389.475902,-389.474958,-389.523884,40.854,-2286.559337303,-2301.8203561831,-2316.047240231,-2120.342870856 -gdb_60401,CC(O)CCC1CC1O,3.72133,0.64315,0.5976,2.4395,82.99,-0.2503,0.0754,0.3257,1932.1937,0.203506,-425.409466,-425.398727,-425.397783,-425.445982,39.55,-2101.5790967381,-2115.281383262,-2128.3222753,-1948.240369989 -gdb_60402,CC(O)CCC1CN1C,3.32924,0.7144,0.68276,0.8563,86.54,-0.2203,0.0671,0.2874,1793.1824,0.215241,-405.518626,-405.50774,-405.506795,-405.555363,39.865,-2157.8070406831,-2172.3056361281,-2185.938896662,-1997.86942929 -gdb_60403,CC(O)CCC1OC1C,3.84635,0.63742,0.60006,1.0505,83.42,-0.2564,0.0723,0.3287,1950.8918,0.202968,-425.415452,-425.404603,-425.403658,-425.452241,39.251,-2105.3353656121,-2118.9686261461,-2132.008890675,-1952.16794882 -gdb_60404,CC(O)CCN1CC1C,3.74365,0.66946,0.60819,0.8922,87.22,-0.2201,0.0747,0.2948,1928.6732,0.215052,-405.521905,-405.510946,-405.510002,-405.558764,39.979,-2159.8646426941,-2174.317429982,-2187.951318025,-2000.003587399 -gdb_60405,CC(O)COC1CC1C,3.29634,0.77362,0.68983,1.5998,83.12,-0.2403,0.0753,0.3157,1726.0749,0.202953,-425.404809,-425.394027,-425.393083,-425.441431,39.291,-2098.6567873251,-2112.3320909621,-2125.372983,-1945.38457653 -gdb_60406,CC(O)COC1CC1O,3.22476,1.03924,0.87517,1.7105,75.8,-0.2317,0.0679,0.2996,1386.989,0.180663,-461.32947,-461.319773,-461.318828,-461.363987,36.778,-1915.0476539251,-1927.62607183,-1939.480344349,-1773.569474785 -gdb_60407,CC(C)CCC1CCC1,4.00144,0.61483,0.59849,0.1221,97.1,-0.2804,0.0849,0.3653,2058.7985,0.251602,-353.561493,-353.550651,-353.549707,-353.598288,40.371,-2469.643873179,-2486.8369922701,-2502.249868328,-2290.2503452411 -gdb_60408,CC(C)CCC1CCO1,4.03958,0.6639,0.60104,1.5637,90.14,-0.2406,0.0848,0.3254,1960.6258,0.227838,-389.485585,-389.474931,-389.473987,-389.52242,38.649,-2285.6776871581,-2301.2110449441,-2315.437928992,-2119.4241976801 -gdb_60409,CC(C)CCC1COC1,4.11428,0.63149,0.57586,1.9693,89.34,-0.2412,0.0757,0.3168,2008.5162,0.227789,-389.479692,-389.468944,-389.468,-389.517081,38.554,-2281.9797766211,-2297.4541485611,-2311.681032609,-2116.0739271291 -gdb_60410,CC(C)COC1CCC1,4.27757,0.692,0.62359,0.8539,90.7,-0.2434,0.0864,0.3298,1908.239,0.227581,-389.485258,-389.474677,-389.473733,-389.521874,38.846,-2285.472491715,-2301.051657658,-2315.278541706,-2119.0815777661 -gdb_60411,CC(C)COC1COC1,4.21491,0.685,0.66878,2.1823,82.93,-0.2462,0.0722,0.3184,1804.1611,0.203781,-425.400965,-425.390552,-425.389608,-425.437734,37.026,-2096.2446427291,-2110.1514971871,-2123.1923892251,-1943.064675757 -gdb_60412,CC(C)OCC1CCC1,4.09962,0.69625,0.62317,0.8691,90.81,-0.2455,0.0866,0.3321,1906.134,0.227524,-389.483335,-389.472697,-389.471753,-389.520219,38.875,-2284.2657919081,-2299.809189838,-2314.036073886,-2118.043050371 -gdb_60413,CC(C)OCC1CCO1,4.16925,0.71501,0.64248,1.4779,83.07,-0.2429,0.076,0.3188,1817.2493,0.203684,-425.405217,-425.394712,-425.393768,-425.442513,37.18,-2098.9128109971,-2112.7619346271,-2125.802826665,-1946.063541268 -gdb_60414,CC(C)OCC1COC1,4.00413,0.69419,0.68019,2.2226,82.97,-0.2425,0.0809,0.3235,1786.623,0.203752,-425.401452,-425.390939,-425.389995,-425.438891,37.036,-2096.5502396121,-2110.39434317,-2123.435235208,-1943.79070367 -gdb_60415,CC(O)CCC1CCC1,4.31538,0.62434,0.56923,1.4159,90.07,-0.2602,0.0734,0.3337,2030.2053,0.228065,-389.488423,-389.477865,-389.476921,-389.524827,39.181,-2287.4585577001,-2303.05215635,-2317.279040398,-2120.934611843 -gdb_60416,CC(O)CCC1CCO1,4.04354,0.66378,0.65543,1.126,82.84,-0.2416,0.0771,0.3187,1844.2963,0.204413,-425.412681,-425.402323,-425.401379,-425.449232,37.398,-2103.5965381731,-2117.5379056261,-2130.578797664,-1950.279774239 -gdb_60417,CC(O)CCC1COC1,4.39557,0.62589,0.5736,2.5008,82.29,-0.2414,0.0669,0.3083,1958.7248,0.204382,-425.406415,-425.395998,-425.395054,-425.443245,37.303,-2099.6645667791,-2113.5689112011,-2126.609803239,-1946.522877856 -gdb_60418,CC(O)COC1CCC1,4.62965,0.69368,0.62939,2.1883,83.71,-0.2551,0.0805,0.3355,1841.9705,0.204584,-425.412969,-425.40285,-425.401906,-425.449033,37.215,-2103.777260765,-2117.8686028691,-2130.909494907,-1950.154899948 -gdb_60419,CC(O)COC1COC1,3.79838,0.77106,0.73968,2.3678,75.47,-0.2531,0.0629,0.316,1616.0948,0.180646,-461.327076,-461.317063,-461.316119,-461.363596,35.509,-1913.5453973791,-1925.9255224401,-1937.7804224681,-1773.324118766 -gdb_60420,CC(C)CCCC(=O)C,4.22165,0.55295,0.51054,2.4814,90.59,-0.2411,-0.0069,0.2342,2254.8676,0.225324,-389.531255,-389.519406,-389.518462,-389.56999,41.702,-2314.3360231881,-2329.1195077191,-2343.346391767,-2149.2748008101 -gdb_60421,CC(C)CCCC(=O)N,4.26796,0.56339,0.5128,3.3615,87.01,-0.2427,0.0361,0.2788,2189.2787,0.215054,-405.602269,-405.590499,-405.589555,-405.64121,41.398,-2210.2937759701,-2224.2376534591,-2237.871541502,-2051.7391944131 -gdb_60422,CC(C)CCNC(=O)C,3.82406,0.61942,0.57073,3.4553,88.07,-0.2399,0.0391,0.279,2054.47,0.215,-405.600134,-405.588342,-405.587398,-405.639945,40.99,-2208.9540442551,-2222.8841165461,-2236.518004589,-2050.9453955281 -gdb_60423,CC(C)CCNC(=O)N,4.16338,0.56904,0.56306,3.4908,84.27,-0.241,0.061,0.3019,2089.1133,0.20488,-421.660765,-421.649503,-421.648559,-421.698797,40.435,-2098.3963710901,-2111.769842898,-2124.810734936,-1945.6487578191 -gdb_60424,CC(C)CCOC(=O)C,4.25774,0.60222,0.55132,1.9737,83.9,-0.2645,0.0203,0.2847,2081.8696,0.202449,-425.479961,-425.468449,-425.467505,-425.518729,39.667,-2145.8153436931,-2159.0325657601,-2172.0734577981,-1993.8897672121 -gdb_60425,CC(C)CCOC(=O)N,4.3782,0.606,0.55314,2.386,80,-0.2638,0.0594,0.3232,2032.2265,0.192434,-441.543773,-441.53272,-441.531775,-441.581363,39.188,-2037.2537766571,-2049.869845102,-2062.317113626,-1890.9663685411 -gdb_60426,CC(C)C[NH2+]CC([O-])=O,3.37222,0.72186,0.67751,5.3741,79.28,-0.2475,0.0215,0.269,1749.2149,0.193204,-441.523465,-441.513011,-441.512067,-441.560049,37.665,-2024.5103238851,-2037.5022702211,-2049.950166254,-1877.591641715 -gdb_60427,CC(C)COCC(=O)C,4.29908,0.62448,0.57455,3.3245,84.42,-0.2443,-0.0098,0.2345,2024.5133,0.200915,-425.444829,-425.433108,-425.432164,-425.483803,40.149,-2123.7696975051,-2136.855770191,-2149.896662229,-1971.9733878781 -gdb_60428,CC(C)COCC(=O)N,4.27833,0.63578,0.58854,3.6721,80.29,-0.2426,0.0383,0.2809,1933.7249,0.191421,-441.522444,-441.511135,-441.510191,-441.560366,39.57,-2023.8696371961,-2036.3250633371,-2048.7729593701,-1877.790562068 -gdb_60429,CC(C)[NH2+]CCC([O-])=O,3.30285,0.76935,0.7334,6.3035,79.94,-0.2466,0.0297,0.2763,1655.5437,0.19344,-441.52871,-441.518423,-441.517478,-441.564913,37.3,-2027.8016085901,-2040.8983489291,-2053.345617453,-1880.6438454911 -gdb_60430,CC(C)OCCC(=O)C,4.29015,0.59508,0.54959,1.6398,84.09,-0.2445,-0.0106,0.2338,2093.8385,0.201034,-425.452885,-425.441162,-425.440217,-425.491973,40.311,-2128.8249100091,-2141.9097276771,-2154.949992206,-1977.100136408 -gdb_60431,CC(C)OCCC(=O)N,4.37354,0.60473,0.55055,2.5491,80.45,-0.2427,0.0328,0.2755,2035.4227,0.19082,-441.524025,-441.512388,-441.511444,-441.563561,40.002,-2024.8617289251,-2037.111332114,-2049.559228147,-1879.795453323 -gdb_60432,CC([NH3+])CCCC([O-])=O,3.04663,0.85304,0.74442,6.416,79.48,-0.2401,0.037,0.2771,1590.4019,0.193818,-441.528017,-441.517805,-441.516861,-441.563764,37.644,-2027.3667448531,-2040.5105483671,-2052.9584444001,-1879.9228376501 -gdb_60433,CC([NH3+])COCC([O-])=O,2.49575,1.11594,0.9962,6.5976,72.05,-0.2395,0.0307,0.2702,1291.833,0.170015,-477.445016,-477.435259,-477.434315,-477.479993,35.715,-1838.9496374951,-1850.601224607,-1861.8631286301,-1704.137486462 -gdb_60434,CC(O)CCCC(C)=O,4.42657,0.55009,0.51737,3.9088,83.51,-0.2403,-0.0065,0.2338,2190.8074,0.201559,-425.457727,-425.446086,-425.445141,-425.496545,40.589,-2131.863308587,-2144.9995819931,-2158.039846522,-1979.9691075561 -gdb_60435,CC(O)CCCC(N)=O,4.40026,0.54574,0.53203,4.5716,79.96,-0.2417,0.0365,0.2782,2128.3268,0.19147,-441.528609,-441.517074,-441.516129,-441.567207,40.225,-2027.7382301811,-2040.051839288,-2052.499107812,-1882.083351137 -gdb_60436,CC(O)CCNC(C)=O,3.97492,0.63598,0.59315,3.6674,80.33,-0.2394,0.0373,0.2767,1944.2427,0.191478,-441.527019,-441.515531,-441.514587,-441.565663,39.922,-2026.740490871,-2039.083592901,-2051.531488934,-1881.1144772411 -gdb_60437,CC(O)CCNC(N)=O,4.09078,0.64962,0.59915,2.4221,76.51,-0.2419,0.0611,0.303,1879.9544,0.18135,-457.588351,-457.577369,-457.576425,-457.625391,39.348,-1916.6227015151,-1928.394142846,-1940.249042874,-1776.367537416 -gdb_60438,CC(O)CCOC(C)=N,4.38691,0.60461,0.55776,2.5016,81.21,-0.2556,0.0373,0.2929,2039.4713,0.191253,-441.501553,-441.490298,-441.489354,-441.539512,39.359,-2010.7603466771,-2023.2496583041,-2035.697554337,-1864.704489382 -gdb_60439,CC(O)CCOC(C)=O,4.53987,0.60418,0.55789,2.8441,77.03,-0.2616,0.0232,0.2848,2014.8641,0.178849,-461.406574,-461.39531,-461.394366,-461.445062,38.499,-1963.4311078611,-1975.026219163,-1986.881119191,-1824.4447669601 -gdb_60440,CC(O)CCOC(N)=O,4.63107,0.60265,0.55812,3.8058,72.87,-0.2618,0.0594,0.3212,1973.5231,0.168667,-477.470281,-477.459425,-477.458481,-477.508228,38.066,-1854.8036523801,-1865.765607101,-1877.027511124,-1721.855203077 -gdb_60441,CC(O)C[NH2+]CC([O-])=O,3.87325,0.6711,0.64197,6.0088,72.52,-0.2441,0.0249,0.269,1774.5287,0.169758,-477.451727,-477.441533,-477.440589,-477.487998,36.375,-1843.1608503941,-1854.5382160731,-1865.800120096,-1709.160696007 -gdb_60442,CC(O)COCC(C)=O,3.31312,0.9091,0.79039,4.6389,76.93,-0.2418,-0.0287,0.213,1527.3262,0.178636,-461.37479,-461.363972,-461.363028,-461.411878,38.127,-1943.4863618051,-1955.361342121,-1967.216242149,-1803.621508304 -gdb_60443,CC(O)COCC(N)=O,4.38159,0.62863,0.58416,2.9347,72.96,-0.2453,0.035,0.2803,1878.4181,0.167948,-477.445842,-477.434805,-477.433861,-477.483448,38.378,-1839.4679599291,-1850.316335521,-1861.578239544,-1706.305530057 -gdb_60444,C[NH+](C)CCCC([O-])=O,2.65983,0.99629,0.86862,6.3626,79.59,-0.2358,0.0353,0.2712,1440.444,0.193459,-441.517325,-441.50721,-441.506266,-441.552867,36.729,-2020.6574186251,-2033.8620905121,-2046.309986545,-1873.0848720771 -gdb_60445,CC(C)CCCC(C)C,3.70606,0.52129,0.50685,0.0789,100.81,-0.2928,0.0849,0.3778,2419.2118,0.272735,-354.783043,-354.770624,-354.76968,-354.821904,45.237,-2608.3258722151,-2626.3065151011,-2642.905383169,-2416.8578160991 -gdb_60446,CC(C)CCCC(C)O,3.91158,0.52503,0.51078,1.3906,93.97,-0.2614,0.0736,0.335,2347.6166,0.249235,-390.709722,-390.697574,-390.69663,-390.747946,44.053,-2425.9830519771,-2442.3560168051,-2457.768892863,-2247.2302107281 -gdb_60447,CC(C)CCOC(C)C,3.76475,0.58407,0.52741,0.9602,94.42,-0.245,0.0833,0.3283,2246.69,0.248692,-390.704454,-390.692245,-390.691301,-390.74305,43.769,-2422.677334565,-2439.0120213441,-2454.424897402,-2244.157926664 -gdb_60448,CC(C)COCC(C)C,3.78622,0.59104,0.57721,0.7613,94.28,-0.2494,0.0853,0.3347,2157.1436,0.248793,-390.705202,-390.693026,-390.692081,-390.743558,43.611,-2423.146711297,-2439.502105873,-2454.914354422,-2244.476701236 -gdb_60449,CC(C)COCC(C)O,3.89103,0.61544,0.55304,1.6089,86.91,-0.2548,0.0754,0.3302,2085.8907,0.225299,-426.628942,-426.617022,-426.616078,-426.667066,42.431,-2238.9596421081,-2253.6979459911,-2267.9248300391,-2073.258988059 -gdb_60450,CC(O)CCCC(C)O,4.07259,0.52162,0.51275,2.7691,86.55,-0.2565,0.0715,0.328,2288.9154,0.225536,-426.636721,-426.6248,-426.623856,-426.67483,42.93,-2243.8410346191,-2258.5787109931,-2272.805595041,-2078.130967935 -gdb_60451,CC(O)CCOC(C)C,3.94074,0.58748,0.53276,0.4703,87.2,-0.2434,0.0723,0.3157,2174.8462,0.225114,-426.631599,-426.619643,-426.618699,-426.670053,42.597,-2240.6269335211,-2255.34264708,-2269.569531128,-2075.133357442 -gdb_60452,CC(O)COCC(C)O,2.92391,0.91341,0.80698,2.5155,79.56,-0.2372,0.064,0.3013,1550.476,0.203276,-462.556301,-462.545371,-462.544427,-462.592724,40.004,-2057.0435279901,-2070.625332786,-2083.666224824,-1903.390419232 -gdb_60453,CC(C)CCCC1CC1,4.49824,0.53573,0.50128,0.16,97.39,-0.2696,0.0861,0.3557,2328.8712,0.25094,-353.559055,-353.547819,-353.546875,-353.596498,41.406,-2468.114006237,-2485.0598867821,-2500.47276284,-2289.1271041311 -gdb_60454,CC(C)CCCC1CO1,4.59513,0.54514,0.5096,1.6875,90.49,-0.2619,0.0848,0.3467,2241.3596,0.227131,-389.481978,-389.471034,-389.47009,-389.519141,39.603,-2283.4142621951,-2298.7656423711,-2312.992526419,-2117.3665956691 -gdb_60455,CC(C)CCCN1CC1,4.68538,0.53947,0.5211,1.0303,94.54,-0.2293,0.0851,0.3144,2258.4864,0.239123,-369.59293,-369.581866,-369.580922,-369.630218,40.351,-2340.7667022681,-2356.9313341081,-2371.751214161,-2168.0599102341 -gdb_60456,CC(C)CCOC1CC1,4.70084,0.56643,0.5446,0.9976,90.97,-0.2415,0.0828,0.3244,2170.2216,0.226726,-389.47612,-389.465138,-389.464193,-389.51339,39.931,-2279.738314473,-2295.0658493071,-2309.292105846,-2113.7577914101 -gdb_60457,CC(C)COCC1CC1,4.64565,0.58688,0.56595,0.7579,91.15,-0.2483,0.088,0.3363,2111.1311,0.22703,-389.478722,-389.467757,-389.466813,-389.515866,39.702,-2281.3710928911,-2296.7092953781,-2310.936179426,-2115.3115036941 -gdb_60458,CC(C)COCC1CN1,4.71243,0.59223,0.57007,2.346,87.75,-0.2444,0.0781,0.3225,2067.0739,0.215847,-405.518116,-405.507307,-405.506363,-405.555194,38.69,-2157.4870110931,-2172.0339247311,-2185.667812774,-1997.763380269 -gdb_60459,CC(C)COCC1CO1,4.75803,0.60584,0.56132,2.3208,84.15,-0.256,0.0837,0.3396,2038.6812,0.202894,-425.399498,-425.388739,-425.387795,-425.43663,38.027,-2095.3240870261,-2109.01382337,-2122.054715408,-1942.371905821 -gdb_60460,CC(C)OCCC1CC1,4.66041,0.56317,0.54321,0.9599,90.97,-0.2455,0.088,0.3335,2177.6897,0.226845,-389.480752,-389.469706,-389.468761,-389.5183,39.933,-2282.644936161,-2297.932310419,-2312.158566958,-2116.8388606 -gdb_60461,CC(C)OCCC1CO1,4.77771,0.58417,0.54505,1.2321,84.03,-0.2492,0.0869,0.3361,2087.2541,0.202773,-425.403483,-425.392618,-425.391674,-425.441481,38.223,-2097.8247103911,-2111.4479307811,-2124.488822819,-1945.41595198 -gdb_60462,CC(C)OCCN1CC1,4.80154,0.58159,0.56092,0.9642,87.94,-0.2326,0.0864,0.319,2095.6366,0.215154,-405.513659,-405.502804,-405.501859,-405.550962,38.848,-2154.6902034801,-2169.2082517041,-2182.8415122381,-1995.1077621811 -gdb_60463,CC(O)CCCC1CC1,4.68101,0.54048,0.50736,1.3503,90.25,-0.2598,0.0736,0.3334,2254.5075,0.227289,-389.485924,-389.474928,-389.473984,-389.523159,40.264,-2285.8904127091,-2301.209162417,-2315.436046465,-2119.887926831 -gdb_60464,CC(O)CCCC1CO1,5.03103,0.52765,0.51213,2.8268,83.4,-0.26,0.0714,0.3314,2205.1191,0.2034,-425.40887,-425.398141,-425.397196,-425.445862,38.493,-2101.2051013741,-2114.913662988,-2127.953927517,-1948.165068909 -gdb_60465,CC(O)CCCN1CC1,4.88895,0.56121,0.52569,1.3215,87.6,-0.2265,0.0725,0.299,2161.4432,0.215625,-405.519598,-405.508793,-405.507849,-405.556529,39.163,-2158.416979431,-2172.9664031051,-2186.600291148,-1998.601104784 -gdb_60466,CC(O)CCOC1CC1,4.80145,0.58674,0.55025,0.5357,83.69,-0.2412,0.0709,0.3121,2077.0775,0.203179,-425.40304,-425.392327,-425.391382,-425.440015,38.74,-2097.546723904,-2111.265325662,-2124.305590191,-1944.4960237861 -gdb_60467,CC(O)COCC1CC1,2.67026,0.88087,0.78516,0.5638,82.25,-0.24,0.0773,0.3173,1586.6582,0.203745,-425.399107,-425.388512,-425.387568,-425.435793,38.562,-2095.0787310071,-2108.871378827,-2121.912270865,-1941.846680788 -gdb_60468,CC(O)COCC1CN1,4.72447,0.60894,0.56338,2.4896,80.23,-0.2474,0.073,0.3204,1982.6234,0.192431,-441.441915,-441.431398,-441.430453,-441.47866,37.464,-1973.3369649351,-1986.2893782041,-1998.736646728,-1826.519311714 -gdb_60469,CC(O)COCC1CO1,3.87032,0.67873,0.6531,3.603,76.55,-0.2588,0.071,0.3298,1796.6971,0.179971,-461.325868,-461.315601,-461.314657,-461.362581,36.392,-1912.7873665071,-1925.008104282,-1936.86300431,-1772.687197131 -gdb_60470,CC(C)CCCCC#C,5.45464,0.46949,0.44714,0.8764,96.54,-0.2572,0.0592,0.3164,2494.8663,0.22586,-352.339947,-352.32825,-352.327306,-352.37795,42.11,-2330.964384179,-2345.8438775871,-2360.070761635,-2165.6998488851 -gdb_60471,CC(C)CCCCC#N,5.50394,0.4672,0.44521,4.2926,91.43,-0.3098,0.0382,0.348,2458.7796,0.215743,-368.449021,-368.437715,-368.436771,-368.486806,39.954,-2250.8051295011,-2265.0407986751,-2278.674686718,-2091.7811712121 -gdb_60472,CC(C)CCNCC#N,5.50467,0.48923,0.465,4.3929,88.51,-0.246,0.0237,0.2697,2354.8713,0.204391,-384.481357,-384.470177,-384.469233,-384.51907,39.181,-2122.492089181,-2135.917644236,-2148.958536274,-1969.8003242111 -gdb_60473,CC(C)CCOCC#C,5.4512,0.51038,0.48256,1.3067,90.17,-0.2539,0.0348,0.2887,2308.691,0.201759,-388.251084,-388.239631,-388.238686,-388.288988,40.386,-2138.868819063,-2152.12369167,-2165.163956199,-1986.6570984781 -gdb_60474,CC(C)CCOCC#N,5.47323,0.50863,0.48118,4.728,85.06,-0.2808,0.0116,0.2924,2273.3938,0.191518,-404.357245,-404.34616,-404.345216,-404.395002,38.319,-2056.881630668,-2069.4782463341,-2081.926142367,-1910.955040227 -gdb_60475,CC(C)COCCC#C,5.83617,0.51932,0.49385,0.9494,89.88,-0.2566,0.055,0.3117,2264.2715,0.20207,-388.259811,-388.248413,-388.247469,-388.297407,40.363,-2144.3450901061,-2157.6344757081,-2170.675367746,-1991.9400967491 -gdb_60476,CC(C)COCCC#N,5.88512,0.5169,0.49167,3.9433,84.86,-0.272,0.0332,0.3053,2230.0411,0.191806,-404.367912,-404.356864,-404.35592,-404.405393,38.301,-2063.5752691711,-2076.19510267,-2088.642998703,-1917.475486246 -gdb_60477,CC(C)OCCCC#C,5.4653,0.50539,0.48017,1.4872,90,-0.2506,0.0578,0.3085,2319.1591,0.201689,-388.260891,-388.249375,-388.248431,-388.298997,40.649,-2145.0227998261,-2158.238139366,-2171.279031404,-1992.937836059 -gdb_60478,CC(C)OCCCC#N,5.51955,0.50325,0.47805,4.8377,84.94,-0.2621,0.0368,0.2989,2283.6099,0.191541,-404.36952,-404.358396,-404.357452,-404.407432,38.493,-2064.5843036431,-2077.1564464581,-2089.604342491,-1918.754977097 -gdb_60479,CC(O)CCCCC#C,5.83364,0.46989,0.45041,1.4679,89.33,-0.2561,0.0593,0.3155,2425.4065,0.202341,-388.266889,-388.255491,-388.254547,-388.304407,40.909,-2148.786598808,-2162.07598441,-2175.116876448,-1996.332659749 -gdb_60480,CC(O)CCCCC#N,5.97216,0.46956,0.44979,5.4388,84.53,-0.2726,0.0407,0.3133,2383.8198,0.192175,-404.376113,-404.365066,-404.364121,-404.413565,38.769,-2068.72147048,-2081.3419314881,-2093.789200012,-1922.603489794 -gdb_60481,CC(O)CCNCC#N,5.91057,0.48909,0.46774,4.0185,81.24,-0.2444,0.0239,0.2683,2288.5609,0.180885,-420.40816,-420.397278,-420.396334,-420.445401,37.979,-1940.2270800591,-1952.061899799,-1963.916799827,-1800.354068941 -gdb_60482,CC(O)CCOCC#C,5.82794,0.51033,0.48611,0.6604,82.88,-0.253,0.0348,0.2878,2241.8706,0.178236,-424.178166,-424.166996,-424.166052,-424.215647,39.201,-1956.778884952,-1968.4336096091,-1980.288509637,-1817.4166661601 -gdb_60483,CC(O)CCOCC#N,5.8527,0.509,0.48519,4.0342,77.85,-0.2746,0.0119,0.2865,2204.9485,0.168013,-440.284391,-440.273606,-440.272662,-440.321686,37.111,-1874.8318571331,-1885.838992502,-1897.1008965251,-1741.7302956341 -gdb_60484,CC(O)COCCC#C,4.94602,0.5603,0.55509,1.6616,82.2,-0.2617,0.0491,0.3108,2039.2824,0.179024,-424.185956,-424.174991,-424.174047,-424.223223,38.805,-1961.667180062,-1973.450544064,-1985.305444092,-1822.170674344 -gdb_60485,CC(O)COCCC#N,5.29589,0.54338,0.51245,3.3151,77.39,-0.276,0.0299,0.3059,2087.412,0.168383,-440.289507,-440.278746,-440.277802,-440.32716,37.134,-1878.0421931771,-1889.0643887621,-1900.326292785,-1745.1652799 -gdb_60486,CC(C)CCCCC=O,5.46249,0.44349,0.42509,2.866,91.74,-0.2474,-0.0185,0.2289,2590.3881,0.225942,-389.517425,-389.505789,-389.504845,-389.555842,40.809,-2305.6575737181,-2320.5747176661,-2334.801601714,-2140.3968034781 -gdb_60487,CC(C)CCCNC=O,3.98231,0.5328,0.51183,3.734,88.16,-0.2489,0.0345,0.2833,2239.0651,0.215874,-405.589995,-405.578598,-405.577653,-405.628966,39.959,-2202.5917305041,-2216.7696688501,-2230.402929384,-2044.0559742171 -gdb_60488,CC(C)CCCOC=O,4.75623,0.50107,0.47076,4.2585,84.73,-0.2762,0.0102,0.2863,2331.893,0.203102,-425.461774,-425.450582,-425.449638,-425.500025,38.801,-2134.4028375101,-2147.8208624571,-2160.861754495,-1982.1528388761 -gdb_60489,CC(C)CCOCC=O,5.89655,0.47267,0.45025,3.047,84.53,-0.2556,-0.0264,0.2292,2429.1235,0.201408,-425.43224,-425.420677,-425.419733,-425.470984,39.398,-2115.869986704,-2129.0552058121,-2142.0960978501,-1963.929350007 -gdb_60490,CC(C)COCCC=O,5.80767,0.48875,0.4678,2.8235,85.14,-0.2537,-0.0254,0.2284,2357.236,0.201743,-425.436047,-425.424564,-425.423619,-425.474592,39.253,-2118.258913467,-2131.494333295,-2144.534597824,-1966.193402479 -gdb_60491,CC(C)OCCCC=O,5.55139,0.47571,0.45429,3.1233,85.34,-0.2504,-0.0205,0.2299,2412.9335,0.201609,-425.438908,-425.427388,-425.426444,-425.477751,39.411,-2120.0542167161,-2133.266418711,-2146.307310749,-1968.17570341 -gdb_60492,CC(C)OCCNC=O,4.22475,0.62863,0.57256,4.1687,81.89,-0.2469,0.036,0.2829,1963.2732,0.192105,-441.514038,-441.503089,-441.502144,-441.55203,38.182,-2018.5947965421,-2031.276125923,-2043.723394447,-1872.559647044 -gdb_60493,CC(C)OCCOC=O,2.59053,0.9095,0.70738,4.4485,77,-0.2677,0.0163,0.284,1616.6669,0.179222,-461.384526,-461.373825,-461.372881,-461.421833,37.156,-1949.5957894291,-1961.5441882981,-1973.3990883261,-1809.8683603991 -gdb_60494,CC(O)CCCCC=O,5.90114,0.44356,0.42729,3.2006,84.6,-0.2472,-0.0184,0.2288,2520.0175,0.202383,-425.444318,-425.432954,-425.43201,-425.482472,39.614,-2123.4490404061,-2136.759133805,-2149.800025843,-1971.138173399 -gdb_60495,CC(O)CCCNC=O,4.57775,0.51982,0.49128,3.545,81.23,-0.2485,0.035,0.2834,2231.7099,0.192361,-441.516929,-441.505834,-441.50489,-441.555192,38.741,-2020.4089250611,-2032.9986381281,-2045.446534161,-1874.543830502 -gdb_60496,CC(O)CCCOC=O,4.83912,0.51058,0.47914,5.3043,77.65,-0.2739,0.0108,0.2847,2244.6471,0.179614,-461.388251,-461.377388,-461.376444,-461.425968,37.561,-1951.9332604541,-1963.780002865,-1975.634902893,-1812.4631101141 -gdb_60497,CC(O)CCOCC=O,6.31536,0.47323,0.45335,3.0979,77.36,-0.2555,-0.0264,0.2291,2359.1422,0.177906,-461.359195,-461.347935,-461.346991,-461.397485,38.191,-1933.7003589501,-1945.297980288,-1957.152880316,-1794.589771267 -gdb_60498,CC(O)COCCC=O,5.89317,0.4862,0.4643,1.7044,77.76,-0.2559,-0.0278,0.2281,2294.8982,0.178227,-461.359784,-461.348558,-461.347613,-461.39818,38.069,-1934.0699617511,-1945.688918395,-1957.543190914,-1795.0258900221 -gdb_60499,CC(C1CC1)C(=O)C#C,2.08859,1.38185,0.93607,2.7901,82.38,-0.2556,-0.0557,0.1999,1289.1472,0.15635,-385.857977,-385.848111,-385.847166,-385.893607,35.676,-1892.8758784281,-1903.5723968421,-1914.240677351,-1765.979125921 -gdb_60500,CC(C1CC1)C(=O)C#N,2.07463,1.44334,0.93241,3.7523,77.26,-0.2831,-0.0825,0.2006,1257.7648,0.145747,-401.959471,-401.949925,-401.94898,-401.994762,33.878,-1807.9601055301,-1817.9682465711,-1828.043531075,-1687.2280014391 -gdb_60501,CC(C1CN1)C(=O)C#C,3.06414,1.00771,0.89669,3.4893,79.07,-0.2447,-0.0624,0.1823,1345.1068,0.145149,-401.89658,-401.886856,-401.885912,-401.932203,34.662,-1768.495437011,-1778.3918814501,-1788.467793463,-1647.9716659081 -gdb_60502,CC(C1CN1)C(=O)C#N,3.12008,1.01088,0.88621,2.3703,73.8,-0.26,-0.0907,0.1693,1322.991,0.134507,-417.996714,-417.98729,-417.986346,-418.032057,32.891,-1682.726251873,-1691.921768759,-1701.4046847671,-1568.404152217 -gdb_60503,CC(C1CO1)C(=O)C#C,3.1987,1.00082,0.88147,2.3463,75.42,-0.2618,-0.0639,0.1979,1333.3298,0.132361,-421.779638,-421.770005,-421.769061,-421.815259,33.903,-1707.384218028,-1716.4492130421,-1725.9321290501,-1593.5967560401 -gdb_60504,CC(C1CO1)C(=O)C#N,3.23698,1.00218,0.87464,2.1026,70.15,-0.2826,-0.0925,0.19,1310.7966,0.121719,-437.87939,-437.870051,-437.869107,-437.914784,32.128,-1621.3753244521,-1629.735626859,-1638.625546862,-1513.822791888 -gdb_60505,CC(N1CC1)C(=O)C#C,3.08784,1.13853,0.98082,2.0896,80.66,-0.2239,-0.0639,0.16,1251.9259,0.144675,-401.887935,-401.878341,-401.877397,-401.922917,34.661,-1763.0706217061,-1773.048642315,-1783.124554328,-1642.144617334 -gdb_60506,CC(N1CC1)C(=O)C#N,2.32573,1.21221,1.11258,4.499,74.31,-0.2621,-0.0851,0.1769,1199.8704,0.133779,-417.991773,-417.98233,-417.981386,-418.027257,32.917,-1679.6257299041,-1688.809324119,-1698.292240127,-1565.3921090171 -gdb_60507,CN(C1CC1)C(=N)C#N,3.33199,1.12419,0.90582,3.2133,80.57,-0.2432,-0.042,0.2012,1282.6324,0.147312,-398.119756,-398.110406,-398.109461,-398.154348,33.556,-1747.665275756,-1757.7957810521,-1767.871065556,-1626.1343527081 -gdb_60508,CN(C1CC1)C(=O)C#C,3.6693,1.0387,0.86845,3.6449,83.03,-0.2315,-0.0245,0.207,1336.8211,0.145672,-401.915441,-401.905911,-401.904967,-401.950462,34.54,-1780.33088426,-1790.3490654451,-1800.424977458,-1659.4293527391 -gdb_60509,CN(C1CC1)C(=O)C#N,3.64956,1.04602,0.87211,5.3227,77.35,-0.2543,-0.0487,0.2056,1307.3376,0.135244,-418.018317,-418.009098,-418.008154,-418.053429,32.622,-1696.2823288001,-1705.6064850311,-1715.089401039,-1581.815274565 -gdb_60510,OC(C1CC1)C(=O)C#C,2.15406,1.44004,0.91626,3.1935,75.76,-0.2678,-0.0717,0.1962,1244.0643,0.133037,-421.785492,-421.776179,-421.775235,-421.820248,33.92,-1711.057655714,-1720.3234536081,-1729.806369616,-1596.7273984411 -gdb_60511,OC(C1CC1)C(=O)C#N,2.15124,1.46581,0.92538,1.9715,70.94,-0.2881,-0.0997,0.1884,1213.5231,0.122252,-437.884165,-437.875053,-437.874108,-437.918853,32.322,-1624.3716799271,-1632.874426877,-1641.763719371,-1516.3761260091 -gdb_60512,OC(C1CN1)C(=O)C#C,2.62526,1.23514,0.96606,2.8547,72.46,-0.2473,-0.0791,0.1682,1215.6723,0.122459,-437.827612,-437.818677,-437.817733,-437.861888,32.412,-1588.88416345,-1597.497979493,-1606.387899496,-1480.6300758241 -gdb_60513,OC(C1CN1)C(=O)C#N,2.63059,1.238,0.96974,2.4911,67.35,-0.2619,-0.1081,0.1538,1191.1898,0.111576,-453.924318,-453.915579,-453.914635,-453.958526,30.889,-1500.9638774601,-1508.811505014,-1517.108429012,-1399.0444931891 -gdb_60514,OC(C1CO1)C(=O)C#C,2.59748,1.27362,1.00347,3.5955,69.06,-0.2668,-0.0765,0.1902,1175.6308,0.109282,-457.70681,-457.697861,-457.696917,-457.74121,31.941,-1525.3507597271,-1533.0672379,-1541.364161898,-1423.9120473501 -gdb_60515,OC(C1CO1)C(=O)C#N,2.62422,1.266,1.00921,2.673,63.96,-0.284,-0.1053,0.1787,1151.9907,0.098394,-473.803992,-473.795199,-473.794254,-473.83841,30.443,-1437.7291680211,-1444.654357345,-1452.357657829,-1342.679124773 -gdb_60516,CC(C1CC1)C(=O)C=O,2.59612,1.03831,0.96875,1.1546,76.35,-0.2465,-0.0943,0.1523,1334.3075,0.156362,-423.033618,-423.023797,-423.022853,-423.069456,34.629,-1866.4163339341,-1877.1404627441,-1887.809370762,-1739.3940796271 -gdb_60517,CC(C1CN1)C(=O)C=O,2.5893,1.03732,0.98282,1.018,72.88,-0.2441,-0.101,0.1431,1304.28,0.145228,-439.07247,-439.06279,-439.061846,-439.10844,33.625,-1742.1921422581,-1752.1155695841,-1762.1914815971,-1621.630093106 -gdb_60518,CC(C1CO1)C(=O)C=O,2.71911,1.02899,0.9537,0.6581,69.28,-0.2536,-0.102,0.1516,1296.5259,0.132417,-458.955111,-458.94552,-458.944576,-458.99103,32.878,-1680.8192520221,-1689.909974905,-1699.392890913,-1566.9627640441 -gdb_60519,CC(N1CC1)C(=O)C=O,2.378,1.32274,1.12462,2.0998,73.7,-0.2362,-0.0879,0.1483,1167.2671,0.14454,-439.060878,-439.051274,-439.05033,-439.095958,33.808,-1734.91805793,-1744.88917594,-1754.965087953,-1613.797525768 -gdb_60520,CN(C1CC1)C(=N)C=O,3.78575,0.98409,0.83363,3.6628,80.84,-0.2206,-0.0668,0.1539,1383.2639,0.158045,-419.185351,-419.175786,-419.174841,-419.220665,34.232,-1800.7550471921,-1811.6391907971,-1822.307471306,-1673.043788003 -gdb_60521,CN(C1CC1)C(=O)C=O,3.27592,1.07716,0.87124,2.7843,76.67,-0.2399,-0.0728,0.1671,1323.7136,0.145936,-439.090378,-439.080866,-439.079922,-439.126333,33.363,-1753.42957343,-1763.4584222681,-1773.534334281,-1632.858111643 -gdb_60522,OC(C1CC1)C(=O)C=O,2.08872,1.46029,0.97625,1.3413,70.22,-0.2627,-0.1063,0.1564,1207.7287,0.1331,-458.958999,-458.949671,-458.948727,-458.993874,33.081,-1683.2590070141,-1692.5147647641,-1701.9976807721,-1568.7473996401 -gdb_60523,OC(C1CN1)C(=O)C=O,2.45926,1.28653,1.0081,1.2928,66.19,-0.2498,-0.1157,0.1342,1184.5752,0.122391,-475.00065,-474.991706,-474.990762,-475.035094,31.627,-1560.7912130291,-1569.398753982,-1578.288673985,-1452.386523243 -gdb_60524,OC(C1CO1)C(=O)C=O,2.43298,1.32509,1.05343,1.0486,62.9,-0.2697,-0.1135,0.1562,1143.303,0.109288,-494.880936,-494.871986,-494.871042,-494.915482,31.117,-1497.9405390981,-1505.655762253,-1513.952686251,-1396.337419363 -gdb_60525,CC(C)(C)C(O)C1CC1,2.43381,1.167,0.99163,1.5543,88.53,-0.2585,0.0824,0.3409,1373.3713,0.226441,-389.486189,-389.475301,-389.474356,-389.521385,41.872,-2286.0567025941,-2301.4432232741,-2315.669479813,-2118.7747258651 -gdb_60526,CC(C)(C)C(O)C1CN1,2.46965,1.15242,0.9897,1.5349,84.79,-0.2457,0.0688,0.3145,1354.1742,0.215208,-405.524965,-405.514109,-405.513165,-405.560478,40.971,-2161.7848202341,-2176.3022409491,-2189.936128992,-2001.079137825 -gdb_60527,CC(C)(C)C(O)C1CO1,2.69645,1.14544,1.05455,1.588,81.36,-0.2608,0.0733,0.3341,1299.4625,0.203227,-425.410682,-425.40035,-425.399406,-425.445383,39.485,-2102.3421476821,-2116.2998303691,-2129.340722407,-1947.8644920981 -gdb_60528,CC(C)(O)C(O)C1CC1,2.53417,1.18369,0.99737,2.1994,81.5,-0.2525,0.075,0.3275,1324.3999,0.203173,-425.420128,-425.40965,-425.408706,-425.454862,40.34,-2108.269597696,-2122.135664069,-2135.176556107,-1953.812649909 -gdb_60529,CC(C)(O)C(O)C1CN1,2.68683,1.13815,1.04578,2.1138,77.85,-0.2402,0.0475,0.2876,1285.9795,0.191733,-441.454429,-441.443912,-441.442968,-441.4894,39.683,-1981.1896125611,-1994.14202583,-2006.589921863,-1833.258758374 -gdb_60530,CC(C)(O)C(O)C1CO1,2.83501,1.15081,1.0496,2.127,74.36,-0.2521,0.0697,0.3218,1261.5777,0.179695,-461.340634,-461.330572,-461.329627,-461.375414,37.998,-1922.0531644011,-1934.402541521,-1946.25681404,-1780.7400201281 -gdb_60531,CC(C1CC1)C(C)(C)C,2.32651,1.16223,0.97481,0.0814,95.37,-0.2684,0.0794,0.3478,1423.7845,0.249974,-353.554865,-353.543731,-353.542787,-353.590709,43.077,-2465.4847435271,-2482.4946299901,-2497.907506048,-2285.4944545301 -gdb_60532,CC(C1CC1)C(C)(C)O,2.37274,1.17541,0.98356,1.357,88.41,-0.2591,0.0711,0.3302,1372.5829,0.226218,-389.486532,-389.475628,-389.474684,-389.521755,42.053,-2286.2719381811,-2301.6484187171,-2315.875302765,-2119.0069041951 -gdb_60533,CC(C1CO1)C(C)(C)C,2.39576,1.15395,0.97636,1.7665,88.06,-0.2601,0.0724,0.3325,1379.7392,0.22601,-389.478767,-389.467835,-389.466891,-389.514468,41.384,-2281.3993307961,-2296.75824108,-2310.985125128,-2114.4342461121 -gdb_60534,CC(C1CO1)C(C)(C)O,2.56625,1.17814,1.05302,0.9209,81.27,-0.2623,0.0709,0.3333,1287.5065,0.202683,-425.408954,-425.398409,-425.397464,-425.443901,40.091,-2101.2578121301,-2115.0818354001,-2128.1220999291,-1946.93452376 -gdb_60535,CC(N1CC1)C(C)(C)C,2.37646,1.23152,1.02687,0.966,92.64,-0.2291,0.0792,0.3083,1355.7078,0.238119,-369.592231,-369.581326,-369.580382,-369.627451,42.075,-2340.328073477,-2356.592479248,-2371.412359301,-2166.323592831 -gdb_60536,CC(N1CC1)C(C)(C)O,2.47354,1.26166,1.0377,2.5002,85.75,-0.2425,0.079,0.3215,1300.8717,0.215005,-405.526635,-405.51619,-405.515246,-405.561242,40.442,-2162.832760264,-2177.6080871781,-2191.241975221,-2001.558554701 -gdb_60537,CC(C1CC1)C1(C)CC1,2.60568,1.18518,0.95127,0.134,92.31,-0.2586,0.0894,0.348,1378.1439,0.2281,-352.334696,-352.324644,-352.3237,-352.369521,39.204,-2327.6693344201,-2343.5810801331,-2357.807964181,-2160.4105755241 -gdb_60538,CC(C1CC1)C1(C)CO1,2.38452,1.22534,1.05722,1.7117,85.07,-0.2545,0.0846,0.3391,1300.7621,0.203797,-388.264898,-388.254865,-388.253921,-388.299917,37.765,-2147.5372283891,-2161.6831637761,-2174.724055814,-1993.5151443391 -gdb_60539,CC(C1CC1)C1(O)CC1,2.69514,1.21089,0.96202,1.5576,85.39,-0.2442,0.0891,0.3333,1325.0939,0.204526,-388.262821,-388.253084,-388.25214,-388.29719,38.016,-2146.233892196,-2160.5655702471,-2173.606462285,-1991.8039272961 -gdb_60540,CC(C1CO1)C1(C)CC1,2.69659,1.17749,0.95057,1.6903,84.97,-0.2577,0.0848,0.3425,1334.3583,0.204196,-388.258732,-388.248894,-388.24795,-388.293539,37.462,-2143.6680078951,-2157.9363075371,-2170.977199575,-1989.5128919371 -gdb_60541,CC(C1CO1)C1(C)CO1,2.86694,1.12491,1.07992,2.1252,77.98,-0.2617,0.0825,0.3443,1254.1791,0.180241,-424.187134,-424.177477,-424.176533,-424.221705,35.833,-1962.4063856641,-1975.010531438,-1986.865431466,-1821.218115682 -gdb_60542,CC(C1CO1)C1(O)CC1,2.81971,1.21059,1.04922,1.233,77.71,-0.2576,0.0753,0.3329,1239.3443,0.18086,-424.182062,-424.172623,-424.171679,-424.216722,36.057,-1959.223660016,-1971.964602752,-1983.81950278,-1818.091238335 -gdb_60543,CC(N1CC1)C1(C)CC1,2.64393,1.25635,1.00016,1.0058,89.57,-0.2286,0.0856,0.3142,1313.2805,0.216372,-368.369608,-368.359791,-368.358847,-368.40427,38.112,-2200.972757284,-2216.142787359,-2229.776675402,-2039.989088388 -gdb_60544,CC(N1CC1)C1(C)CO1,2.79423,1.25222,0.97871,1.6586,82.13,-0.2362,0.077,0.3132,1280.0232,0.192168,-404.298046,-404.288383,-404.287439,-404.332636,36.617,-2019.733725377,-2033.2226588411,-2045.670554874,-1871.819813933 -gdb_60545,CC(N1CC1)C1(O)CC1,2.61699,1.24436,1.07584,2.3336,82.63,-0.2358,0.0768,0.3126,1251.216,0.192684,-404.303554,-404.294018,-404.293073,-404.337582,36.844,-2023.1900449491,-2036.7586720561,-2049.20594058,-1874.923473447 -gdb_60546,CC1(CC1)C(O)C1CC1,2.55553,1.15267,1.02514,1.4985,85.37,-0.2589,0.0842,0.3431,1325.3429,0.204522,-388.26486,-388.254956,-388.254012,-388.299588,38.013,-2147.513383047,-2161.7402670951,-2174.781159133,-1993.3086938781 -gdb_60547,CC1(CC1)C(O)C1CN1,3.03349,1.09241,1.06122,2.589,81.85,-0.2359,0.0655,0.3014,1282.8715,0.193827,-404.307597,-404.297982,-404.297038,-404.341745,36.786,-2025.7270638361,-2039.2461177321,-2051.694013765,-1877.5357934141 -gdb_60548,CC1(CC1)C(O)C1CO1,3.06414,1.09228,1.07349,1.5813,78.3,-0.261,0.0797,0.3407,1261.6757,0.181306,-424.189918,-424.18059,-424.179646,-424.223954,35.631,-1964.15337072,-1976.9639669551,-1988.818866983,-1822.629383423 -gdb_60549,CC1(CN1)C(O)C1CC1,2.84463,1.20564,0.95641,2.6269,82.07,-0.2441,0.0743,0.3185,1305.5558,0.193925,-404.310775,-404.301337,-404.300393,-404.344987,36.46,-2027.721287438,-2041.351410427,-2053.79930646,-1879.570177592 -gdb_60550,CC1(CN1)C(O)C1CN1,2.92832,1.23265,1.05839,2.9276,78.13,-0.2363,0.0682,0.3044,1224.5281,0.183293,-420.352189,-420.343105,-420.342161,-420.386185,34.907,-1905.1047738201,-1918.067854742,-1929.92275477,-1763.195495997 -gdb_60551,CC1(CN1)C(O)C1CO1,2.90259,1.26349,1.08486,2.7061,74.83,-0.2451,0.0734,0.3184,1192.9035,0.170097,-440.233046,-440.223959,-440.223014,-440.267134,34.469,-1842.612407528,-1854.685053179,-1865.946329693,-1707.498424666 -gdb_60552,CC1(CO1)C(O)C1CC1,2.87646,1.21263,0.9591,1.6741,78.24,-0.2586,0.0835,0.3421,1285.005,0.181004,-424.193211,-424.183782,-424.182838,-424.22752,35.91,-1966.2197578571,-1978.966975683,-1990.821875711,-1824.867080517 -gdb_60553,CC1(CO1)C(O)C1CN1,2.96862,1.23893,1.05851,2.5822,74.41,-0.2411,0.0717,0.3128,1206.457,0.170362,-440.233506,-440.224447,-440.223503,-440.267532,34.393,-1842.9010616681,-1854.991277571,-1866.253181594,-1707.748173248 -gdb_60554,CC1(CO1)C(O)C1CO1,2.96062,1.25383,1.08844,2.6751,71.1,-0.2599,0.0826,0.3425,1178.5179,0.15706,-460.115155,-460.105983,-460.105039,-460.149661,34.088,-1780.9056825041,-1792.036437146,-1802.705345164,-1652.791562537 -gdb_60555,OC(C1CC1)C1(O)CC1,2.82196,1.20964,0.96764,2.561,78.53,-0.2437,0.0683,0.312,1283.0247,0.180771,-424.18985,-424.180158,-424.179213,-424.224281,36.994,-1964.110700108,-1976.692883067,-1988.547155586,-1822.8345788661 -gdb_60556,OC(C1CN1)C1(O)CC1,2.85829,1.21418,0.97896,1.8047,75.13,-0.2487,0.0644,0.3131,1251.7598,0.16944,-440.229455,-440.21994,-440.218996,-440.263795,35.979,-1840.359022709,-1852.1630945081,-1863.424998531,-1705.403172115 -gdb_60557,OC(C1CO1)C1(O)CC1,3.03397,1.18229,1.05448,1.6644,70.96,-0.2524,0.0668,0.3192,1204.0871,0.157459,-460.114151,-460.105087,-460.104142,-460.148083,34.539,-1780.2756634681,-1791.474189082,-1802.142469591,-1651.801353335 -gdb_60558,CC(C1CC1)C1CC1C,2.26794,1.19403,0.8799,0.1634,92.86,-0.2619,0.0888,0.3507,1447.2403,0.228438,-352.336181,-352.326034,-352.32509,-352.371201,38.899,-2328.6011852851,-2344.4533176431,-2358.680201691,-2161.464790644 -gdb_60559,CC(C1CC1)C1CC1O,2.29044,1.26823,0.92682,1.536,85.88,-0.2524,0.0792,0.3316,1356.4517,0.204823,-388.260878,-388.25103,-388.250086,-388.295544,37.637,-2145.0146422091,-2159.2766667611,-2172.317558799,-1990.7710474821 -gdb_60560,CC(C1CC1)C1CN1C,2.37733,1.20734,0.89268,1.1608,89.7,-0.2194,0.0864,0.3058,1406.5824,0.216514,-368.367449,-368.35742,-368.356476,-368.4025,37.96,-2199.6179653531,-2214.6549635201,-2228.288851563,-2038.878397458 -gdb_60561,CC(C1CC1)C1OC1C,2.36505,1.165,0.88563,1.7834,85.57,-0.2543,0.0829,0.3372,1411.2109,0.204057,-388.265214,-388.255137,-388.254193,-388.300614,37.454,-2147.7355212331,-2161.8538462241,-2174.894738262,-1993.9525181121 -gdb_60562,CC(C1CC1O)N1CC1,2.85857,1.08788,0.90987,1.843,82.85,-0.2261,0.0767,0.3028,1366.5095,0.1929,-404.295981,-404.286299,-404.285355,-404.330561,36.67,-2018.4379192921,-2031.914930085,-2044.362826118,-1870.5177327581 -gdb_60563,CC(C1CN1C)N1CC1,3.31531,0.9902,0.87707,1.5438,87.08,-0.2181,0.0808,0.2989,1435.7336,0.204497,-384.397885,-384.387913,-384.386969,-384.433522,37.101,-2070.112657933,-2084.2962438601,-2097.337135898,-1916.118184279 -gdb_60564,CC(C1CO1)C1CC1C,2.34793,1.19157,0.87766,1.9125,85.46,-0.2575,0.0847,0.3422,1401.2586,0.204336,-388.259905,-388.249897,-388.248953,-388.295221,37.231,-2144.4040759521,-2158.565699064,-2171.606591102,-1990.5683620751 -gdb_60565,CC(C1CO1)C1CC1O,2.79629,1.08146,0.91545,2.3123,78.85,-0.2532,0.0758,0.329,1354.262,0.180961,-424.18281,-424.173181,-424.172237,-424.217704,35.837,-1959.6930367481,-1972.314752774,-1984.169652802,-1818.7074521731 -gdb_60566,CC(C1CO1)C1CN1C,2.46743,1.20461,0.89188,1.0096,82.33,-0.227,0.081,0.308,1359.3778,0.192557,-404.290813,-404.280992,-404.280048,-404.325863,36.23,-2015.1949527801,-2028.5847398221,-2041.032635855,-1867.5696954761 -gdb_60567,CC(C1CO1)C1OC1C,2.96262,1.00192,0.87932,2.2732,78.83,-0.2586,0.0833,0.3418,1409.1927,0.180328,-424.186504,-424.176713,-424.175769,-424.221889,35.577,-1962.0110549941,-1974.531114562,-1986.3860145901,-1821.333577338 -gdb_60568,CC(C1CO1)N1CC1C,2.42436,1.24728,0.91666,2.1743,82.62,-0.229,0.0811,0.3101,1339.9031,0.192394,-404.295718,-404.285938,-404.284994,-404.330602,36.359,-2018.2728844251,-2031.688399336,-2044.136295369,-1870.543460627 -gdb_60569,CC(C1OC1C)N1CC1,2.44239,1.31966,1.04838,1.6797,82.93,-0.2266,0.0822,0.3088,1263.281,0.192633,-404.292341,-404.282603,-404.281659,-404.327385,36.246,-2016.1537865321,-2029.595656821,-2042.043552854,-1868.524764174 -gdb_60570,CC1CC1C(O)C1CC1,2.8816,1.01067,0.8602,1.4609,85.88,-0.2527,0.0735,0.3262,1460.2582,0.204371,-388.261937,-388.251687,-388.250743,-388.297736,37.993,-2145.67917424,-2159.6889401741,-2172.729832212,-1992.14654721 -gdb_60571,CC1CC1C(O)C1CN1,3.52966,0.94656,0.84187,2.9017,82.64,-0.2341,0.0617,0.2959,1456.3539,0.19393,-404.305282,-404.295467,-404.294523,-404.34026,36.582,-2024.274380501,-2037.667932597,-2050.11582863,-1876.6039425491 -gdb_60572,CC1CC1C(O)C1CO1,3.57377,0.95434,0.84636,1.4058,79.12,-0.2586,0.0833,0.342,1431.3337,0.181351,-424.188204,-424.17868,-424.177736,-424.223026,35.464,-1963.0778202941,-1975.7654247651,-1987.620324793,-1822.0470550711 -gdb_60573,CC1NC1C(O)C1CC1,2.84102,1.02864,0.87629,2.2573,82.65,-0.2401,0.0718,0.312,1428.8113,0.193117,-404.305011,-404.294888,-404.293944,-404.340756,37.134,-2024.104325562,-2037.3046048861,-2049.752500919,-1876.915187013 -gdb_60574,CC1NC1C(O)C1CN1,3.60599,0.94215,0.84421,3.0481,79.35,-0.2348,0.0584,0.2933,1438.8623,0.182556,-420.348221,-420.33848,-420.337536,-420.383307,35.791,-1902.6148181081,-1915.165625617,-1927.020525645,-1761.389525095 -gdb_60575,CC1NC1C(O)C1CO1,3.61699,0.9474,0.85276,0.8699,75.71,-0.247,0.0755,0.3225,1413.6745,0.170095,-440.231677,-440.222282,-440.221338,-440.266642,34.588,-1841.753347707,-1853.632720586,-1864.894624609,-1707.189690238 -gdb_60576,CC1OC1C(O)C1CC1,2.74771,1.05215,0.9023,1.1845,78.97,-0.2529,0.0672,0.32,1393.0263,0.180187,-424.18829,-424.178205,-424.17726,-424.224212,36.459,-1963.1317860681,-1975.4673579901,-1987.321630509,-1822.791280745 -gdb_60577,CC1OC1C(O)C1CN1,3.64522,0.94186,0.85193,3.6798,75.74,-0.2387,0.0494,0.2881,1417.8555,0.169625,-440.230013,-440.220359,-440.219415,-440.265158,35.083,-1840.7091727311,-1852.426020779,-1863.687924802,-1706.258466882 -gdb_60578,CC1OC1C(O)C1CO1,3.64266,0.94821,0.86503,1.0465,72.03,-0.2599,0.0763,0.3362,1389.8671,0.15733,-460.114267,-460.105017,-460.104072,-460.149013,33.79,-1780.3484545121,-1791.430263452,-1802.098543961,-1652.384936705 -gdb_60579,CN1CC1C(O)C1CC1,2.97677,1.03373,0.87589,1.5159,82.8,-0.2233,0.0711,0.2944,1413.6873,0.192681,-404.29345,-404.283431,-404.282487,-404.328875,36.928,-2016.849694013,-2030.1152342731,-2042.563130306,-1869.459752584 -gdb_60580,CN1CC1C(O)C1CN1,3.64608,0.96686,0.86099,2.5921,79.54,-0.2326,0.0547,0.2873,1408.2778,0.182008,-420.335232,-420.325533,-420.324589,-420.3701,35.662,-1894.4641037071,-1907.0412665941,-1918.896166622,-1753.102013732 -gdb_60581,CN1CC1C(O)C1CO1,3.71189,0.97789,0.86713,2.3238,75.98,-0.2267,0.0785,0.3052,1380.156,0.169605,-440.218802,-440.209488,-440.208544,-440.253315,34.435,-1833.674169332,-1845.6043704401,-1856.866274463,-1698.826877795 -gdb_60582,OC(C1CC1)C1CC1O,3.5708,0.94509,0.85277,3.1804,78.97,-0.2252,0.0608,0.286,1422.5076,0.181828,-424.187875,-424.178542,-424.177598,-424.222379,35.761,-1962.8713698331,-1975.678828523,-1987.533728551,-1821.641056748 -gdb_60583,OC(C1CN1)C1CC1O,3.65217,0.94245,0.85581,1.9671,75.43,-0.2303,0.0545,0.2848,1394.0217,0.170681,-440.227387,-440.218221,-440.217277,-440.261847,34.731,-1839.0613340971,-1851.0844065371,-1862.34631056,-1704.180784583 -gdb_60584,OC(C1CO1)C1CC1O,3.78065,1.02094,0.93425,3.1476,71.27,-0.2283,0.0684,0.2967,1288.6307,0.158609,-460.112212,-460.103532,-460.102588,-460.145907,33.248,-1779.0589235171,-1790.498412587,-1801.1673206051,-1650.435893751 -gdb_60585,CC(C1CC1)C1CCC1,2.80728,1.05098,0.81862,0.1185,92.8,-0.2644,0.0865,0.3509,1504.2981,0.2293,-352.3382,-352.328503,-352.327559,-352.372901,37.319,-2329.868125956,-2346.0026373641,-2360.229521412,-2162.5315559441 -gdb_60586,CC(C1CC1)C1CCO1,2.73564,1.15023,0.87469,1.5781,85.79,-0.2382,0.0866,0.3248,1402.4832,0.205378,-388.262053,-388.252456,-388.251512,-388.29706,35.684,-2145.751965284,-2160.1714945951,-2173.212386633,-1991.7223511261 -gdb_60587,CC(C1CC1)C1COC1,2.84142,1.05636,0.82565,2.019,85.04,-0.2403,0.0802,0.3205,1448.5193,0.205521,-388.256359,-388.246785,-388.24584,-388.291323,35.541,-2142.178929038,-2156.6128910561,-2169.653155585,-1988.122331993 -gdb_60588,CC(C1CCO1)N1CC1,3.04009,1.12557,0.88047,1.9004,82.64,-0.2352,0.0822,0.3174,1368.2356,0.193742,-404.297166,-404.287823,-404.286878,-404.331799,34.613,-2019.1815174571,-2032.8712538011,-2045.318522325,-1871.2945889001 -gdb_60589,CC(C1CO1)C1CCC1,2.94252,1.03032,0.81328,1.8116,85.5,-0.2597,0.0858,0.3455,1466.0107,0.205314,-388.261604,-388.252091,-388.251147,-388.296423,35.603,-2145.470213743,-2159.9424538101,-2172.983345848,-1991.322627893 -gdb_60590,CC(C1CO1)C1CCO1,3.43764,1.02316,0.86997,2.4912,78.59,-0.2445,0.0769,0.3214,1384.2992,0.181726,-424.184089,-424.17476,-424.173816,-424.21914,33.806,-1960.495620759,-1973.305589485,-1985.160489513,-1819.608555097 -gdb_60591,CC(C1CO1)C1COC1,3.49297,0.97365,0.83728,2.1062,78.01,-0.2451,0.0733,0.3184,1409.1964,0.18188,-424.17768,-424.168406,-424.167462,-424.212656,33.593,-1956.4739155781,-1969.318397299,-1981.1732973271,-1815.539786741 -gdb_60592,CC(C1COC1)N1CC1,2.9774,1.09781,0.85686,1.9056,82.22,-0.2374,0.0779,0.3153,1386.3244,0.19376,-404.291866,-404.282514,-404.28157,-404.326536,34.504,-2015.8557197571,-2029.53980852,-2041.987704553,-1867.992009033 -gdb_60593,OC(C1CC1)C1CCC1,3.46375,0.92388,0.85246,1.5078,86.03,-0.2576,0.0724,0.33,1482.2027,0.205794,-388.264198,-388.254579,-388.253635,-388.2992,36.151,-2147.0979720891,-2161.5036962021,-2174.54458824,-1993.065220386 -gdb_60594,OC(C1CC1)C1CCO1,2.85732,1.13972,0.88064,0.9934,78.62,-0.2377,0.0654,0.303,1360.3109,0.181772,-424.18629,-424.176789,-424.175845,-424.221494,34.573,-1961.8767680681,-1974.578805246,-1986.433705274,-1821.0857112831 -gdb_60595,OC(C1CC1)C1COC1,3.65734,0.93304,0.86545,2.5415,78.28,-0.2425,0.0628,0.3053,1414.8233,0.182116,-424.181546,-424.172183,-424.171239,-424.216568,34.23,-1958.8998653721,-1971.6884987921,-1983.54339882,-1817.994601949 -gdb_60596,OC(C1CN1)C1CCC1,3.68204,0.97509,0.90107,1.6806,81.94,-0.2393,0.049,0.2883,1391.9032,0.194925,-404.303423,-404.294158,-404.293214,-404.337961,34.896,-2023.10784127,-2036.846523316,-2049.294419349,-1875.161299358 -gdb_60597,OC(C1CN1)C1CCO1,3.62537,0.9998,0.86861,2.7511,75.15,-0.2402,0.0436,0.2838,1372.6511,0.170992,-440.22593,-440.216742,-440.215798,-440.260902,33.268,-1838.1470534841,-1850.1563207261,-1861.418224749,-1703.587788578 -gdb_60598,OC(C1CN1)C1COC1,3.79818,1.05132,1.01467,2.4061,74.1,-0.2407,0.061,0.3017,1250.8229,0.172078,-440.223055,-440.214453,-440.213509,-440.256801,32.35,-1836.342965109,-1848.7199526251,-1859.981856648,-1701.014374169 -gdb_60599,OC(C1CO1)C1CCC1,3.77245,0.99685,0.92176,1.6271,78.51,-0.2617,0.0787,0.3405,1351.6307,0.182658,-424.189524,-424.180656,-424.179711,-424.223544,33.615,-1963.9061321741,-1977.005382549,-1988.859655068,-1822.372104733 -gdb_60600,OC(C1CO1)C1CCO1,3.77514,1.01005,0.88081,1.0491,71.44,-0.2436,0.069,0.3126,1339.0986,0.1588,-460.112815,-460.104046,-460.103102,-460.147192,31.969,-1779.4373114441,-1790.820952213,-1801.489860231,-1651.2422428161 -gdb_60601,OC(C1CO1)C1COC1,3.83189,1.02271,0.95521,3.2872,70.78,-0.2419,0.0704,0.3122,1275.1396,0.158923,-460.106493,-460.097789,-460.096845,-460.140731,31.783,-1775.4701995461,-1786.8946284,-1797.563536418,-1647.187907167 -gdb_60602,CC(=O)C(O)C1CC1O,2.8735,1.12692,0.88714,2.4512,72.23,-0.2604,-0.0291,0.2313,1313.1921,0.156361,-460.162993,-460.153097,-460.152153,-460.199076,35.725,-1810.924458046,-1821.600896172,-1832.26980419,-1683.799919772 -gdb_60603,CC(C1CC1C)C(C)=O,2.56344,1.05578,0.90342,2.6842,86.48,-0.2345,-0.0062,0.2283,1429.7783,0.202751,-388.307911,-388.297032,-388.296088,-388.344522,39.268,-2174.5282730061,-2188.1433357791,-2201.184227817,-2021.5051832841 -gdb_60604,CC(C1CC1C)C(N)=O,2.74985,1.08172,0.85592,3.7126,82.6,-0.2343,0.0374,0.2717,1410.5287,0.192719,-404.379925,-404.369321,-404.368376,-404.416255,38.774,-2071.1135347881,-2084.0119822831,-2096.459250807,-1924.2914890041 -gdb_60605,CC(C1CC1[NH3+])C([O-])=O,2.35148,1.35983,1.06794,6.3139,74.97,-0.2404,0.0356,0.276,1205.2977,0.171608,-440.309191,-440.300119,-440.299175,-440.342905,34.595,-1890.3940803331,-1902.4761386191,-1913.738042642,-1755.045409105 -gdb_60606,CC(C1CC1O)C(C)=O,2.73983,1.01909,0.91766,2.7285,79.07,-0.235,-0.0054,0.2296,1386.8216,0.179413,-424.23095,-424.220464,-424.21952,-424.267182,37.836,-1989.9013200081,-2001.9852608211,-2013.840160849,-1849.755342475 -gdb_60607,CC(C1CC1O)C(N)=O,2.70942,1.04233,0.94967,3.7577,75.61,-0.2368,0.038,0.2748,1333.4775,0.168992,-440.303434,-440.292941,-440.291996,-440.340221,37.569,-1886.7815110201,-1897.971879017,-1909.233155531,-1753.361174949 -gdb_60608,CC(C1CN1C)C(C)=O,2.13174,1.354,1.09642,2.3837,82.77,-0.2211,-0.0179,0.2032,1258.2618,0.191316,-404.334038,-404.323494,-404.32255,-404.369882,38.082,-2042.3190293051,-2055.25512734,-2067.703023373,-1895.1920141471 -gdb_60609,CC(C1CN1C)C(N)=O,2.69979,1.07501,0.94187,3.9211,79.78,-0.2258,0.0297,0.2554,1349.3731,0.180944,-420.410471,-420.399996,-420.399052,-420.446383,37.802,-1941.677253358,-1953.7674692611,-1965.622369289,-1800.9702827791 -gdb_60610,CC(C1NC1C)C(C)=O,2.5509,1.08924,0.92137,2.581,83.42,-0.2323,-0.0046,0.2276,1391.1487,0.191796,-404.353613,-404.342996,-404.342052,-404.38969,38.261,-2054.60251798,-2067.4928078581,-2079.940703891,-1907.621712419 -gdb_60611,CC(C1NC1C)C(N)=O,2.69493,1.11456,0.90408,3.8878,79.56,-0.2334,0.0365,0.2699,1358.2863,0.182112,-420.428304,-420.418189,-420.417245,-420.463706,37.268,-1952.8676213551,-1965.1837404981,-1977.038640526,-1811.8406211861 -gdb_60612,CC(C1[NH2+]C1C)C([O-])=O,2.26162,1.37103,1.09769,6.0375,75.16,-0.2482,0.029,0.2772,1204.1769,0.170327,-440.30738,-440.297867,-440.296923,-440.342168,34.802,-1889.2576615341,-1901.0629883511,-1912.324892374,-1754.5829349721 -gdb_60613,CC(C1OC1C)C(C)=O,2.57401,1.10951,0.92652,3.0411,79.59,-0.2401,-0.0109,0.2292,1364.611,0.178718,-424.236819,-424.226168,-424.225224,-424.273278,37.655,-1993.5841703291,-2005.564572157,-2017.419472185,-1853.580637339 -gdb_60614,CC(C1OC1C)C(N)=O,2.74025,1.12498,0.90781,3.3645,75.78,-0.2406,0.0301,0.2707,1336.1153,0.169107,-440.311232,-440.301135,-440.300191,-440.346778,36.744,-1891.6748262021,-1903.113687763,-1914.375591786,-1757.475751462 -gdb_60615,CC(N1CC1C)C(C)=O,2.71014,1.08121,0.9446,2.7345,83.15,-0.2319,-0.0083,0.2235,1370.9432,0.190764,-404.342844,-404.332143,-404.331199,-404.379123,38.415,-2047.8448735591,-2060.682452681,-2073.130348714,-1900.990824816 -gdb_60616,CC(N1CC1C)C(N)=O,2.84048,1.09659,0.93839,3.4855,79.7,-0.2316,0.0388,0.2703,1337.849,0.181119,-420.418705,-420.40845,-420.407506,-420.454076,37.652,-1946.844162464,-1959.0724303471,-1970.927330375,-1805.797709516 -gdb_60617,CC1CC1C([NH3+])C([O-])=O,2.86918,1.0802,0.85747,5.1373,75.05,-0.2463,0.0193,0.2655,1370.9403,0.170799,-440.306916,-440.297307,-440.296363,-440.34206,35.429,-1888.9664973581,-1900.7115833111,-1911.973487334,-1754.5151640001 -gdb_60618,CC1CC1C(O)C(C)=O,2.76678,1.09853,0.86859,2.8673,79.59,-0.2555,-0.0239,0.2316,1386.68,0.179647,-424.237387,-424.227065,-424.22612,-424.273315,37.373,-1993.9405954411,-2006.12744773,-2017.981720249,-1853.6038551721 -gdb_60619,CC1CC1C(O)C(N)=O,2.90156,1.09858,0.86748,3.9394,75.81,-0.253,0.0203,0.2733,1357.9113,0.169754,-440.310011,-440.300064,-440.29912,-440.345229,36.779,-1890.9086377131,-1902.4416256241,-1913.7035296471,-1756.5037400211 -gdb_60620,CC1CC1N(C)C(C)=O,2.37599,1.27239,1.03205,3.6722,83.19,-0.2297,0.0344,0.2641,1280.5361,0.192278,-404.36814,-404.357614,-404.35667,-404.403936,37.919,-2063.718341223,-2076.6657344201,-2089.113630453,-1916.561205633 -gdb_60621,CC1CC1N(C)C(N)=O,2.48974,1.3376,1.01934,3.4902,79.66,-0.2278,0.0567,0.2845,1249.9553,0.181949,-420.43008,-420.419987,-420.419043,-420.465008,37.324,-1953.982077339,-1966.3120016801,-1978.166901708,-1812.6576379041 -gdb_60622,CC1NC1C([NH3+])C([O-])=O,3.01039,1.07192,0.84778,5.4118,71.82,-0.2482,0.0158,0.264,1358.0228,0.159413,-456.349564,-456.34007,-456.339125,-456.384547,34.669,-1767.124329846,-1778.0523990811,-1788.72067959,-1638.949341506 -gdb_60623,CC1NC1C(O)C(C)=O,2.72008,1.09864,0.90145,2.5343,76.78,-0.2504,-0.0224,0.2281,1354.4708,0.168507,-440.281811,-440.271702,-440.270757,-440.31746,36.471,-1873.212883913,-1884.644215366,-1895.90549188,-1739.0784426 -gdb_60624,CC1NC1C(O)C(N)=O,2.80886,1.12104,0.9163,3.9595,72.66,-0.2548,0.0238,0.2786,1309.6987,0.159131,-456.357847,-456.348402,-456.347457,-456.392407,35.273,-1772.3219868931,-1783.280804069,-1793.949084578,-1643.881562246 -gdb_60625,CC1OC1C([NH3+])C([O-])=O,3.04287,1.07699,0.85691,6.2257,68.19,-0.2573,0.0091,0.2664,1334.0343,0.146503,-476.230338,-476.22093,-476.219986,-476.265358,33.976,-1704.5798803071,-1714.6733625721,-1724.749274585,-1583.1656739331 -gdb_60626,CC1OC1C(O)C(C)=O,2.7437,1.11414,0.91043,1.9266,72.87,-0.2651,-0.0286,0.2365,1327.4011,0.155575,-460.16492,-460.15485,-460.153906,-460.200804,35.743,-1812.1336678891,-1822.700919449,-1833.369827467,-1684.884255324 -gdb_60627,CC1OC1C(O)C(N)=O,2.85484,1.13268,0.92396,3.0361,68.95,-0.2613,0.0162,0.2775,1285.2246,0.146157,-476.240215,-476.23081,-476.229866,-476.274818,34.689,-1710.7777867001,-1720.873151492,-1730.949063505,-1589.101909073 -gdb_60628,CN(C1CC1O)C(C)=O,2.42575,1.35557,1.03671,3.1373,76.09,-0.2384,0.0223,0.2606,1213.5094,0.168896,-440.290434,-440.280439,-440.279495,-440.325474,36.455,-1878.62389402,-1890.126761499,-1901.388665522,-1744.107299726 -gdb_60629,CN(C1CC1O)C(N)=O,2.99647,1.07796,0.95616,3.9502,74,-0.2162,0.0616,0.2777,1293.358,0.158849,-456.347608,-456.337952,-456.337008,-456.382444,35.834,-1765.896922242,-1776.723335019,-1787.392243037,-1637.629690079 -gdb_60630,CN1CC1C([NH3+])C([O-])=O,2.83342,1.1168,0.92844,4.484,72.25,-0.2395,0.0154,0.2549,1296.7042,0.158962,-456.337856,-456.32838,-456.327436,-456.372833,34.481,-1759.777454474,-1770.7168188711,-1781.385726889,-1631.59870108 -gdb_60631,CN1CC1C(O)C(C)=O,2.83638,1.12971,0.88802,3.0906,76.78,-0.2321,-0.0306,0.2015,1338.8273,0.16786,-440.267829,-440.257722,-440.256778,-440.303428,36.349,-1864.4390530751,-1875.871639546,-1887.133543569,-1730.273236312 -gdb_60632,CN1CC1C(O)C(N)=O,2.98243,1.12643,0.88726,4.0718,72.86,-0.2324,0.0138,0.2463,1311.086,0.157891,-456.340195,-456.330413,-456.329468,-456.375202,35.845,-1761.2451980251,-1771.992544668,-1782.660825177,-1633.085269901 -gdb_60633,NC(=O)C(O)C1CC1O,3.01128,1.12957,0.88472,3.6471,68.38,-0.2599,0.0158,0.2757,1283.4349,0.146473,-476.235515,-476.226043,-476.225099,-476.270337,35.18,-1707.8284944001,-1717.881816089,-1727.957728102,-1586.290041244 -gdb_60634,[NH3+]C(C1CC1O)C([O-])=O,2.51006,1.3433,1.03208,5.6144,67.85,-0.2273,0.0012,0.2286,1175.7477,0.148129,-476.233515,-476.22482,-476.223876,-476.267355,32.923,-1706.5734764001,-1717.1143725821,-1727.1902845951,-1584.4188094061 -gdb_60635,[NH3+]C1CC1C(O)C([O-])=O,2.66414,1.20022,1.09838,4.8709,67.48,-0.245,0.0222,0.2672,1178.3154,0.148653,-476.239872,-476.231272,-476.230327,-476.27371,32.551,-1710.5625511131,-1721.1630606501,-1731.2383451541,-1588.4066291011 -gdb_60636,CC(=O)C(O)C1CCC1,2.81811,1.11189,0.85082,2.8925,79.5,-0.2598,-0.025,0.2348,1384.6088,0.180789,-424.237492,-424.227714,-424.226769,-424.272951,35.701,-1994.006483886,-2006.534701071,-2018.38897359,-1853.375441896 -gdb_60637,CC(=O)C(O)C1CCO1,2.29387,1.40251,1.13491,1.7771,70.97,-0.2494,-0.0289,0.2205,1158.6787,0.157474,-460.161052,-460.151694,-460.15075,-460.195845,33.764,-1809.7064630771,-1820.720501045,-1831.389409063,-1681.772438193 -gdb_60638,CC(=O)C(O)C1COC1,2.90703,1.11817,0.85562,2.2987,71.69,-0.2518,-0.0343,0.2175,1327.8532,0.156927,-460.15477,-460.145092,-460.144148,-460.190663,33.907,-1805.7644515391,-1816.577686627,-1827.246594645,-1678.520686555 -gdb_60639,CC(C1CCC1)C(C)=O,2.74,1.03166,0.88937,2.423,86.02,-0.2374,-0.0084,0.229,1444.0171,0.203954,-388.3091,-388.298739,-388.297795,-388.345559,37.504,-2175.2743812071,-2189.2144936421,-2202.25538568,-2022.1559101171 -gdb_60640,CC(C1CCC1)C(N)=O,2.62337,1.09325,0.91161,3.297,82.57,-0.2396,0.0353,0.2749,1382.4798,0.193653,-404.381859,-404.371559,-404.370614,-404.418249,37.194,-2072.3271371941,-2085.4163474251,-2097.863615949,-1925.5427419501 -gdb_60641,CC(C1CC[NH2+]1)C([O-])=O,2.55128,1.32483,1.05208,6.0603,74.65,-0.2467,0.0288,0.2755,1206.1259,0.171767,-440.310822,-440.301929,-440.300985,-440.344844,33.046,-1891.417547512,-1903.6119299091,-1914.873833932,-1756.2621490561 -gdb_60642,CC(C1CCO1)C(C)=O,2.85301,1.07521,0.91467,2.165,78.71,-0.2347,-0.0142,0.2206,1369.0512,0.180032,-424.232703,-424.222441,-424.221496,-424.269524,35.868,-1991.0013432851,-2003.2258461141,-2015.080118633,-1851.224968553 -gdb_60643,CC(C1CCO1)C(N)=O,2.73657,1.11385,0.95074,3.7335,75.36,-0.2373,0.0262,0.2634,1311.3962,0.170096,-440.304986,-440.29501,-440.294066,-440.341251,35.343,-1887.7554049881,-1899.270195138,-1910.532099161,-1754.0075092191 -gdb_60644,CC(C1C[NH2+]C1)C([O-])=O,2.93243,1.13969,0.86607,5.2234,74.78,-0.2523,0.0187,0.271,1340.8039,0.171869,-440.331075,-440.321764,-440.32082,-440.365424,34.08,-1904.1264872891,-1916.0585709241,-1927.320474947,-1769.176284276 -gdb_60645,CC(C1COC1)C(C)=O,2.78023,1.0609,0.90036,2.9646,78.22,-0.243,-0.0173,0.2257,1377.3621,0.18003,-424.226992,-424.216709,-424.215764,-424.263975,35.723,-1987.4176393861,-1999.628964526,-2011.483237045,-1847.742921112 -gdb_60646,CC(C1COC1)C(N)=O,2.67216,1.10189,0.93054,2.8907,74.86,-0.2447,0.0259,0.2707,1320.6443,0.169992,-440.299397,-440.289295,-440.288351,-440.33621,35.276,-1884.2482571871,-1895.683981203,-1906.945885226,-1750.84423635 -gdb_60647,CC([NH+]1CCC1)C([O-])=O,2.97527,1.13011,0.95032,5.1448,75.73,-0.2444,0.0202,0.2646,1291.5227,0.171009,-440.30147,-440.292377,-440.291433,-440.335753,33.435,-1885.5490833441,-1897.6179639411,-1908.879867964,-1750.5574647371 -gdb_60648,CC(=O)N(C)C1CCC1,3.24737,1.01319,0.88947,3.4527,84.45,-0.2296,0.0339,0.2635,1415.4434,0.193722,-404.369985,-404.360044,-404.3591,-404.405365,36.197,-2064.876095328,-2078.1905812901,-2090.638477323,-1917.4579159941 -gdb_60649,CN(C1CCC1)C(=O)N,3.28369,1.0241,0.89649,3.6071,80.57,-0.2262,0.0614,0.2876,1377.0883,0.183493,-420.433292,-420.423736,-420.422792,-420.468034,35.555,-1955.997636247,-1968.6645329211,-1980.519432949,-1814.556480138 -gdb_60650,CC(=O)N(C)C1COC1,3.39743,1.03847,0.91051,2.6741,76.3,-0.2385,0.0275,0.266,1336.7064,0.169756,-440.286748,-440.276931,-440.275987,-440.322622,34.413,-1876.310895846,-1887.925459927,-1899.18736395,-1742.317644058 -gdb_60651,CN(C1COC1)C(=O)N,2.95108,1.21633,0.99402,5.2944,72.41,-0.2322,0.0491,0.2814,1230.4457,0.159737,-456.34696,-456.337581,-456.336636,-456.381688,33.778,-1765.4902964101,-1776.49052918,-1787.158809689,-1637.155293275 -gdb_60652,NC(=O)C(O)C1CCC1,2.91222,1.11614,0.86414,4.002,75.74,-0.2551,0.0196,0.2747,1348.5211,0.170657,-440.310289,-440.300732,-440.299788,-440.345296,35.311,-1891.083085215,-1902.860801636,-1914.122705659,-1756.545783124 -gdb_60653,NC(=O)C(O)C1CCO1,2.48006,1.41483,1.13377,3.2499,67.17,-0.2565,0.0166,0.273,1119.8668,0.147758,-476.237801,-476.228951,-476.228007,-476.271909,32.73,-1709.262979974,-1719.706612261,-1729.782524274,-1587.276485392 -gdb_60654,NC(=O)C(O)C1COC1,2.97115,1.12185,0.87601,3.2515,68.13,-0.2515,0.0086,0.26,1290.573,0.146864,-476.227293,-476.217886,-476.216942,-476.262761,33.441,-1702.669115402,-1712.763225176,-1722.8391371891,-1581.53603306 -gdb_60655,[NH3+]C(C1CCC1)C([O-])=O,2.69745,1.1962,0.99183,4.8846,74.59,-0.2495,0.0162,0.2657,1261.5529,0.172208,-440.307942,-440.298946,-440.298002,-440.34241,33.601,-1889.6103215921,-1901.7400705621,-1913.0019745851,-1754.7347921501 -gdb_60656,NC(C1CC[NH2+]1)C([O-])=O,2.57177,1.33562,1.06225,5.211,70.87,-0.2414,0.0247,0.2661,1177.116,0.161104,-456.355452,-456.34663,-456.345686,-456.3894,32.542,-1770.8191028381,-1782.1688581211,-1792.837766139,-1641.994642683 -gdb_60657,[NH3+]C(C1CCO1)C([O-])=O,2.93598,1.18364,0.92518,3.5332,67.56,-0.2541,0.0124,0.2665,1250.2564,0.14846,-476.233783,-476.224952,-476.224008,-476.268313,31.849,-1706.7416488121,-1717.19720377,-1727.2731157831,-1585.019963028 -gdb_60658,[NH3+]C(C1COC1)C([O-])=O,2.39195,1.33547,1.12387,5.8807,66.89,-0.2466,0.0101,0.2567,1145.8365,0.148441,-476.223443,-476.214626,-476.213682,-476.257886,31.801,-1700.2532057521,-1710.7175458361,-1720.7934578491,-1578.476926685 -gdb_60659,OC(C1CC[NH2+]1)C([O-])=O,3.24743,1.17095,1.05301,4.8244,68.21,-0.2461,0.0123,0.2584,1178.69,0.148382,-476.228822,-476.220151,-476.219206,-476.262842,31.786,-1703.6285766631,-1714.184533061,-1724.259817565,-1581.586861289 -gdb_60660,OC(C1C[NH2+]C1)C([O-])=O,2.92362,1.23848,0.94629,14.0654,69.44,-0.1814,-0.0263,0.1551,1216.1211,0.14875,-476.176938,-476.168537,-476.167593,-476.210783,31.111,-1671.0708997071,-1681.7962835351,-1691.872195548,-1548.919370258 -gdb_60661,CC(N=C(N)C#C)C#N,3.23052,0.88727,0.7752,6.2978,81.41,-0.2571,-0.0357,0.2214,1456.9842,0.121802,-396.906743,-396.896888,-396.895944,-396.941753,35.441,-1614.340321053,-1622.376828816,-1631.266748819,-1506.442658539 -gdb_60662,CC(N=C(N)C#N)C#C,3.1771,0.88702,0.77732,4.9536,81.02,-0.2625,-0.0447,0.2178,1458.2406,0.121558,-396.901231,-396.891285,-396.890341,-396.936537,35.626,-1610.881491445,-1618.860895889,-1627.750815892,-1503.169571595 -gdb_60663,CC(N=C(N)C#N)C#N,3.2122,0.88689,0.77701,6.5776,75.46,-0.2833,-0.0599,0.2234,1430.6183,0.111242,-413.007729,-412.998125,-412.997181,-413.042718,33.648,-1529.105773583,-1536.410605852,-1544.70752985,-1427.572307347 -gdb_60664,CC([NH+]=C(C)N)C([O-])=O,2.99565,0.97526,0.81423,7.2138,75.39,-0.2407,0.0084,0.2491,1434.5452,0.157512,-456.402162,-456.391922,-456.390978,-456.437719,36.78,-1800.130048228,-1810.5899957491,-1821.2589037671,-1672.315250054 -gdb_60665,CC([NH+]=C(N)N)C([O-])=O,3.02695,0.98192,0.81801,7.2728,71.91,-0.2368,0.0229,0.2597,1397.7385,0.147481,-472.459299,-472.449556,-472.448612,-472.494262,35.834,-1687.379858617,-1697.262497858,-1707.3384098711,-1565.569694064 -gdb_60666,CC(N=C(N)C=O)C#C,3.03419,0.98373,0.80157,2.25,79.59,-0.252,-0.065,0.187,1414.1594,0.133128,-417.989843,-417.980043,-417.979099,-418.024646,35.619,-1678.414637534,-1687.3742110361,-1696.857127044,-1563.753683018 -gdb_60667,CC(N=C(N)C=O)C#N,3.67939,0.8221,0.73933,5.0173,75.12,-0.2676,-0.0786,0.189,1494.9012,0.122096,-434.093123,-434.083218,-434.082273,-434.128627,34.3,-1594.61959571,-1602.624100514,-1611.513393008,-1486.77589897 -gdb_60668,CC(C=O)(C#C)C1CC1,2.00379,1.39075,1.32454,2.5675,81.04,-0.2516,-0.0326,0.219,1145.8062,0.155364,-385.845602,-385.83564,-385.834696,-385.880814,36.388,-1885.110454553,-1895.746732103,-1906.415640121,-1757.951403284 -gdb_60669,CC(C=O)(C#C)C1CN1,1.82635,1.59558,1.2547,2.7954,77.69,-0.2443,-0.0364,0.2079,1122.8043,0.144438,-401.89076,-401.880999,-401.880055,-401.925611,35.267,-1764.8433346311,-1774.716561237,-1784.79247325,-1643.83512658 -gdb_60670,CC(C=O)(C#C)C1CO1,2.12319,1.38171,1.24546,1.3999,74.15,-0.2566,-0.0355,0.221,1122.0303,0.131513,-421.76849,-421.758848,-421.757903,-421.803288,34.512,-1700.3887476961,-1709.448095129,-1718.930383628,-1586.084845801 -gdb_60671,CC(C=O)(C#C)N1CC1,2.10953,1.44142,1.28707,2.5184,78.32,-0.2514,-0.0269,0.2245,1115.7698,0.143544,-401.88428,-401.874544,-401.873599,-401.918999,35.397,-1760.7770763111,-1770.665990642,-1780.741275146,-1639.686037072 -gdb_60672,CC(C=O)(C#N)C1CC1,2.03296,1.48185,1.18928,2.7365,75.94,-0.2777,-0.0552,0.2225,1137.2131,0.145305,-401.955067,-401.9455,-401.944556,-401.989786,34.301,-1805.196555894,-1815.191519246,-1825.267431259,-1684.105516655 -gdb_60673,CC(C=O)(C#N)C1CN1,2.07843,1.45306,1.19045,1.328,73.35,-0.2662,-0.0559,0.2103,1120.6598,0.134017,-417.997191,-417.987734,-417.986789,-418.031938,33.323,-1683.025573666,-1692.200382755,-1701.682671254,-1568.329478646 -gdb_60674,CC(C=O)(C#N)C1CO1,1.89603,1.57154,1.24231,2.1837,69.01,-0.2765,-0.0579,0.2186,1090.2877,0.121182,-437.876879,-437.867488,-437.866544,-437.911803,32.557,-1619.799649353,-1628.127321292,-1637.017241295,-1511.952187559 -gdb_60675,CC(C=O)(C#N)N1CC1,2.1557,1.46395,1.28571,2.9882,73.71,-0.245,-0.0569,0.1881,1088.1958,0.133138,-417.98474,-417.975352,-417.974408,-418.019088,33.518,-1675.212459107,-1684.430566317,-1693.913482325,-1560.265987996 -gdb_60676,OC(C=O)(C#C)C1CC1,1.94762,1.45721,1.33624,3.0236,74.15,-0.2526,-0.0305,0.2221,1100.6421,0.131639,-421.773076,-421.763374,-421.76243,-421.807884,35.157,-1703.2665039701,-1712.288200863,-1721.771116871,-1588.968877165 -gdb_60677,OC(C=O)(C#C)C1CN1,2.01709,1.53737,1.17281,4.2389,71.67,-0.2494,-0.0462,0.2032,1108.2683,0.120465,-437.813819,-437.804168,-437.803223,-437.848684,34.221,-1580.2289318131,-1588.393451412,-1597.282743906,-1472.344446988 -gdb_60678,OC(C=O)(C#C)C1CO1,2.04382,1.56359,1.17827,2.3683,67.66,-0.2529,-0.0444,0.2084,1084.5249,0.108378,-457.696906,-457.68781,-457.686866,-457.731097,32.718,-1519.1359105911,-1526.760144941,-1535.057068939,-1417.566048833 -gdb_60679,OC(C=O)(C#N)C1CC1,2.23253,1.41291,1.17143,3.3727,69.61,-0.2903,-0.0673,0.223,1112.6097,0.121906,-437.882391,-437.873378,-437.872434,-437.916424,32.564,-1623.258478961,-1631.823349302,-1640.713269305,-1514.851906648 -gdb_60680,OC(C=O)(C#N)C1CN1,2.03984,1.60948,1.11353,1.7443,66.49,-0.2708,-0.0757,0.1951,1093.5904,0.111068,-453.922864,-453.914146,-453.913202,-453.95664,31.267,-1500.0514793741,-1507.912284617,-1516.209208615,-1397.861011215 -gdb_60681,OC(C=O)(C#N)C1CO1,2.06868,1.5962,1.1302,2.091,62.81,-0.2937,-0.0731,0.2207,1073.7817,0.097947,-473.801385,-473.792671,-473.791727,-473.835298,30.706,-1436.093252058,-1443.068014593,-1450.771942586,-1340.726316765 -gdb_60682,CC(C=O)(C=O)C1CC1,2.13183,1.37027,1.22714,2.3784,76.35,-0.2492,-0.0525,0.1968,1152.3151,0.15565,-423.028252,-423.018402,-423.017457,-423.063316,35.135,-1863.0491206401,-1873.755051689,-1884.423332198,-1735.541174367 -gdb_60683,CC(C=O)(C=O)C1CN1,1.90705,1.56697,1.25536,1.6492,72.97,-0.2491,-0.0599,0.1892,1109.5841,0.144415,-439.064898,-439.055265,-439.05432,-439.099856,34.138,-1737.4406441101,-1747.393564359,-1757.468848863,-1616.24355585 -gdb_60684,CC(C=O)(C=O)C1CO1,1.91694,1.52038,1.20397,1.2557,68.63,-0.2544,-0.047,0.2074,1117.2624,0.131706,-458.948911,-458.939244,-458.9383,-458.984405,33.374,-1676.9286962221,-1685.971728421,-1695.4546444291,-1562.805516919 -gdb_60685,CC(C=O)(C=O)N1CC1,2.3544,1.36996,1.21969,1.6665,73.27,-0.2315,-0.0508,0.1806,1120.3409,0.143722,-439.061454,-439.05181,-439.050866,-439.096154,34.286,-1735.2795031141,-1745.225520764,-1755.301432777,-1613.920517532 -gdb_60686,C1CC1C(C=O)(C=O)O,1.84804,1.64177,1.2274,1.411,69.06,-0.2557,-0.0648,0.1909,1099.4424,0.132152,-458.956131,-458.94674,-458.945796,-458.990946,33.54,-1681.4593112021,-1690.675535885,-1700.158451893,-1566.910053288 -gdb_60687,OC(C=O)(C=O)C1CN1,1.95578,1.61375,1.16276,1.3994,67.12,-0.256,-0.0701,0.1859,1092.7883,0.121595,-475.002244,-474.993295,-474.992351,-475.03635,32.012,-1561.7914623751,-1570.395865783,-1579.285785786,-1453.174674547 -gdb_60688,OC(C=O)(C=O)C1CO1,1.96886,1.60846,1.16853,1.2313,63.01,-0.2641,-0.0708,0.1934,1078.5492,0.108558,-494.881145,-494.872213,-494.871268,-494.915289,31.468,-1498.0716884791,-1505.798206796,-1514.094503285,-1396.216310126 -gdb_60689,CC(C)(C)N=C(C=O)N,3.1872,0.92241,0.85318,2.6345,84.39,-0.2426,-0.0578,0.1848,1458.2182,0.179206,-420.431819,-420.421039,-420.420095,-420.467139,39.866,-1955.0733154901,-1966.9721411481,-1978.827041176,-1813.994859583 -gdb_60690,CC1(CC1)N=C(C=O)N,3.67698,0.92333,0.89886,2.5352,81.28,-0.2379,-0.0624,0.1756,1377.3416,0.157511,-419.212393,-419.202851,-419.201907,-419.246693,35.698,-1817.7241455701,-1828.6227218821,-1839.2916299,-1689.376592255 -gdb_60691,C1CC(C1)N=C(C=O)N,4.98143,0.78724,0.72501,2.6612,82.8,-0.2415,-0.0613,0.1803,1563.103,0.158917,-419.213506,-419.204336,-419.203392,-419.248072,33.743,-1818.422563087,-1829.554572747,-1840.223480765,-1690.241927166 -gdb_60692,C1C(CO1)N=C(C=O)N,5.08939,0.78388,0.72775,2.1193,74.64,-0.2497,-0.0696,0.1801,1509.4052,0.134891,-455.129901,-455.120763,-455.119818,-455.164918,32.118,-1629.626440293,-1639.000797244,-1648.483085743,-1514.843749031 -gdb_60693,C1CC1CN=C(C=O)N,4.47844,0.79642,0.72124,2.894,81,-0.242,-0.0598,0.1821,1564.0909,0.158614,-419.205551,-419.196122,-419.195178,-419.240588,34.458,-1813.430728992,-1824.400213821,-1835.069121839,-1685.54564981 -gdb_60694,NC(C=O)=NCC1CN1,4.59132,0.84586,0.73911,2.903,77.4,-0.2426,-0.0578,0.1849,1489.7466,0.147853,-435.246723,-435.237666,-435.236722,-435.281159,33.047,-1690.662358196,-1700.97609612,-1711.052008133,-1568.777520072 -gdb_60695,NC(C=O)=NCC1CO1,4.42928,0.86547,0.77263,3.3522,73.71,-0.2406,-0.0603,0.1803,1437.3102,0.135214,-455.134037,-455.125169,-455.124225,-455.168146,32.18,-1632.221817517,-1641.765601898,-1651.248517906,-1516.869348083 -gdb_60696,C#CCCN=C(C=O)N,6.08794,0.6353,0.60575,2.0504,81.13,-0.2491,-0.0661,0.183,1767.8065,0.133411,-417.987386,-417.977451,-417.976507,-418.023313,35.225,-1676.872847921,-1685.747707708,-1695.230623716,-1562.917213521 -gdb_60697,C(CN=C(C=O)N)C#N,6.10249,0.62903,0.60111,2.3877,75.61,-0.2651,-0.077,0.1881,1745.001,0.123073,-434.095339,-434.085729,-434.084785,-434.131474,33.163,-1596.010155654,-1604.199775613,-1613.089695616,-1488.562417093 -gdb_60698,C(CN=C(C=O)N)C=O,4.37961,0.6042,0.5415,5.2015,75.62,-0.2502,-0.0697,0.1806,1916.2767,0.132011,-455.152963,-455.14268,-455.141735,-455.190148,34.676,-1644.098052851,-1652.753911997,-1662.236200496,-1530.675801101 -gdb_60699,CC(=O)C#CC(O)C=O,3.75488,0.6643,0.61163,4.2193,74.44,-0.267,-0.0699,0.1971,1773.4243,0.107967,-457.749481,-457.739445,-457.738501,-457.786743,33.421,-1552.1271962661,-1559.1615721561,-1567.458496154,-1452.4844146471 -gdb_60700,CC(C=O)C#CC(C)=O,3.33359,0.66491,0.59919,2.4607,81.81,-0.2612,-0.0579,0.2033,1840.069,0.131217,-421.827633,-421.81694,-421.815996,-421.866526,35.262,-1737.5015124831,-1745.901347957,-1755.384263965,-1625.7672599431 -gdb_60701,CC(C=O)C#CC(N)=O,3.45383,0.64725,0.61792,3.4616,78.02,-0.2576,-0.0454,0.2122,1804.6961,0.120973,-437.898047,-437.8875,-437.886556,-437.936411,35.001,-1633.0827598651,-1640.6850314,-1649.574951403,-1527.3939290311 -gdb_60702,NC(=O)C#CC(O)C=O,3.92847,0.6668,0.60917,1.8062,70.14,-0.2655,-0.0581,0.2074,1736.0621,0.097704,-473.821186,-473.811264,-473.81032,-473.858133,33.128,-1448.5185577671,-1454.73528943,-1462.439217423,-1355.0554847801 -gdb_60703,CC(C=O)C#CC1CC1,3.41966,0.67736,0.60123,2.8805,88.8,-0.2352,-0.025,0.2102,1871.9496,0.156769,-385.862321,-385.852217,-385.851273,-385.899661,35.133,-1895.6017775241,-1906.148948796,-1916.817856814,-1769.778065407 -gdb_60704,CC(C=O)C#CC1CN1,3.50004,0.67596,0.5994,2.3435,85.38,-0.2379,-0.0325,0.2054,1842.8112,0.145615,-401.900622,-401.890661,-401.889717,-401.937921,34.128,-1771.0318283891,-1780.7795531951,-1790.855465208,-1651.55976237 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-gdb_60809,CC(C=O)N(C)C(N)=O,2.88791,1.01496,0.93467,3.9469,73.64,-0.2398,-0.0284,0.2114,1329.7461,0.156752,-456.390007,-456.379434,-456.378489,-456.42636,36.888,-1792.5026763331,-1802.753663357,-1813.421943866,-1665.187375323 -gdb_60810,CC(N(C)C=[NH2+])C([O-])=O,2.29972,1.60135,1.16707,3.444,71.77,-0.2246,0.0137,0.2383,1113.1952,0.15908,-456.379665,-456.370305,-456.369361,-456.413721,34.338,-1786.012978255,-1797.025133696,-1807.694041714,-1657.256289072 -gdb_60811,CC(N(C)C=O)C(C)=O,2.53189,1.10679,0.94382,1.3603,77.09,-0.241,-0.0304,0.2105,1322.0927,0.167431,-440.331515,-440.320693,-440.319749,-440.368289,37.348,-1904.4025912491,-1915.386508785,-1926.648412808,-1770.974097561 -gdb_60812,CC(N(C)C=O)C(N)=O,2.73115,1.07448,0.93673,0.9851,73.47,-0.2422,0.0134,0.2555,1305.2126,0.157582,-456.405071,-456.39462,-456.393675,-456.441099,36.816,-1801.9554719091,-1812.283015031,-1822.95129554,-1674.436230474 -gdb_60813,NC(=O)C(O)C(O)C=O,3.04787,1.11632,0.85327,1.9811,62.63,-0.271,-0.0469,0.2241,1270.3902,0.122518,-512.201583,-512.192451,-512.191507,-512.235871,33.418,-1550.2026261631,-1558.691567915,-1567.581487918,-1441.444021301 -gdb_60814,CC(C(O)C=O)C1CC1,2.91888,1.02854,0.82128,2.2645,79.97,-0.2626,-0.0379,0.2246,1425.9582,0.180067,-424.221444,-424.211481,-424.210537,-424.256972,36.578,-1983.9362194541,-1996.348347474,-2008.203247502,-1843.348475585 -gdb_60815,CC(C(O)C=O)C1CN1,1.87523,1.45342,1.08108,1.6884,74.93,-0.2441,-0.0427,0.2014,1225.4494,0.169005,-440.260013,-440.250065,-440.24912,-440.295266,35.878,-1859.5344427311,-1871.066803133,-1882.328079647,-1725.151507854 -gdb_60816,CC(C(O)C=O)C1CO1,2.83892,1.05017,0.85285,3.8677,72.9,-0.2637,-0.0411,0.2226,1365.3151,0.155842,-460.141681,-460.131843,-460.130898,-460.177303,35.016,-1797.5509862381,-1808.2638198861,-1818.9321003951,-1670.137166315 -gdb_60817,CC(C(O)C=O)N1CC1,2.40491,1.29548,1.06785,2.5567,76.33,-0.2356,-0.024,0.2116,1217.2489,0.168576,-440.257161,-440.247496,-440.246552,-440.29203,35.438,-1857.7447870631,-1869.454732512,-1880.716636535,-1723.12088873 -gdb_60818,CC(C1CC1)N(C)C=O,2.49129,1.05092,0.91007,4.0078,83.86,-0.2373,0.0345,0.2718,1407.1457,0.193098,-404.362913,-404.352662,-404.351718,-404.39893,37.011,-2060.43835168,-2073.5583098521,-2086.006205885,-1913.4198955791 -gdb_60819,CC(C1CN1)N(C)C=O,2.55049,1.03964,0.90169,2.4898,80.18,-0.24,0.0278,0.2679,1388.3608,0.181846,-420.401085,-420.390921,-420.389977,-420.437383,36.066,-1935.787453884,-1948.072825086,-1959.927725114,-1795.3227017791 -gdb_60820,CC(C1CO1)N(C)C=O,3.28795,0.93915,0.91118,4.1132,77.07,-0.242,0.0294,0.2714,1373.5568,0.169205,-440.283965,-440.273975,-440.273031,-440.319628,35.265,-1874.5645382991,-1886.070543323,-1897.3324473461,-1740.4388821121 -gdb_60821,CC(C=O)C(C)C1CC1,1.99388,1.32507,0.8654,2.6674,86.22,-0.2414,-0.0136,0.2279,1407.8423,0.20314,-388.293375,-388.282813,-388.281868,-388.329441,38.489,-2165.4068021821,-2179.220785308,-2192.261049837,-2012.041720055 -gdb_60822,CC(C=O)C(C)C1CO1,2.04911,1.31275,0.865,2.0298,78.93,-0.2507,-0.0239,0.2268,1365.1358,0.17913,-424.216167,-424.205785,-424.204841,-424.25239,36.787,-1980.6248544611,-1992.77405621,-2004.628956238,-1840.473229347 -gdb_60823,CC(C=O)C(C)N1CC1,2.53232,1.04474,0.99013,1.8443,83.03,-0.2354,-0.0209,0.2145,1361.1941,0.191471,-404.331329,-404.321053,-404.320109,-404.366763,37.32,-2040.619107424,-2053.723377871,-2066.171273904,-1893.234813576 -gdb_60824,CC(C=O)C(O)C1CC1,2.6348,0.92973,0.88203,3.712,79.43,-0.2385,-0.0167,0.2218,1452.2889,0.17949,-424.218635,-424.208025,-424.207081,-424.255649,37.445,-1982.1735466731,-1994.17967637,-2006.034576398,-1842.518281178 -gdb_60825,CC(C=O)C(O)C1CN1,2.70696,0.92389,0.87403,2.0316,75.95,-0.243,-0.0232,0.2199,1431.0748,0.168463,-440.25772,-440.247363,-440.246418,-440.294451,36.336,-1858.0955645941,-1869.371273815,-1880.632550329,-1724.640088019 -gdb_60826,CC(C=O)C(O)C1CO1,3.49542,0.92538,0.87245,2.9568,72.07,-0.2433,-0.0207,0.2225,1373.777,0.156365,-460.144251,-460.134422,-460.133478,-460.180032,34.876,-1799.1636843681,-1809.882165597,-1820.551073615,-1671.8496383761 -gdb_60827,OC(C=O)C(O)C1CC1,3.58339,0.90761,0.86887,2.0556,72.65,-0.266,-0.0396,0.2265,1395.9787,0.157131,-460.152593,-460.143122,-460.142178,-460.187405,34.73,-1804.3983644461,-1815.341493897,-1826.010401915,-1676.476262233 -gdb_60828,OC(C=O)C(O)C1CN1,3.69417,0.90003,0.86796,2.5469,69.14,-0.2502,-0.0456,0.2046,1371.9931,0.145894,-476.191356,-476.182013,-476.181069,-476.226229,33.741,-1680.1183244691,-1690.252594819,-1700.328506832,-1558.611874272 -gdb_60829,OC(C=O)C(O)C1CO1,4.03639,0.97637,0.91271,3.1632,65.46,-0.2677,-0.0402,0.2275,1281.5124,0.132982,-496.073868,-496.064624,-496.063679,-496.108619,33.019,-1618.6644855721,-1627.972326569,-1637.454615068,-1503.8190434101 -gdb_60830,CC(C=O)C(C=O)C#C,1.9901,1.34522,0.84766,0.701,76.4,-0.2545,-0.0476,0.2069,1312.7743,0.130635,-421.805953,-421.795595,-421.794651,-421.842541,35.403,-1723.8971173631,-1732.507168352,-1741.99008436,-1610.716456578 -gdb_60831,CC(C=O)C(C=O)C#N,1.99212,1.3489,0.84911,3.0188,71.46,-0.2716,-0.0669,0.2047,1290.9895,0.120209,-437.909377,-437.899356,-437.898412,-437.945821,33.446,-1640.1924368351,-1648.124778104,-1657.014698107,-1533.2987887211 -gdb_60832,CN(C=O)C(C=O)C#C,2.13212,1.19834,0.8995,3.5265,74.32,-0.25,-0.0522,0.1978,1295.9566,0.120169,-437.867229,-437.857089,-437.856145,-437.903923,34.1,-1613.7441875031,-1621.601855201,-1630.491775204,-1507.007416639 -gdb_60833,CN(C=O)C(C=O)C#N,2.59582,1.08531,0.92384,2.7767,68.64,-0.2778,-0.0687,0.2091,1262.4988,0.109694,-453.971922,-453.962296,-453.961352,-454.007535,32.019,-1530.8358158961,-1538.126842967,-1546.423766965,-1429.79808177 -gdb_60834,OC(C=O)C(C=O)C#C,2.75935,1.22853,0.98002,3.2899,69.02,-0.2684,-0.0515,0.217,1181.2515,0.10755,-457.734669,-457.725126,-457.724182,-457.769601,33.268,-1542.8325329581,-1550.176270785,-1558.473194783,-1441.727655369 -gdb_60835,CC(C=O)C(C=O)C=O,2.42721,1.18863,0.8394,2.7388,70.91,-0.2534,-0.0678,0.1856,1314.3683,0.130809,-458.983659,-458.973631,-458.972687,-459.019655,33.995,-1698.7333789541,-1707.549880404,-1717.032796412,-1584.925209169 -gdb_60836,CC(C=O)N(C=N)C=O,2.12003,1.22702,0.95771,1.7246,73.55,-0.2626,-0.0474,0.2152,1268.5058,0.133775,-455.179318,-455.169699,-455.168755,-455.214566,33.252,-1660.6360525461,-1669.708577668,-1679.191493676,-1545.998315863 -gdb_60837,CC(C=O)N(C=O)C=O,2.78155,1.0344,0.91895,3.9508,68.61,-0.264,-0.0631,0.2009,1289.0449,0.120287,-475.063025,-475.053312,-475.052368,-475.098457,32.792,-1599.932086904,-1608.0570734361,-1616.9469934391,-1492.14737601 -gdb_60838,OC(C=O)C(C=O)C=O,2.92354,1.1675,0.94734,2.9742,63.68,-0.2636,-0.0546,0.209,1195.0537,0.107576,-494.914116,-494.90466,-494.903715,-494.949388,32.047,-1518.7612877181,-1526.158991319,-1534.455287808,-1417.6137395171 -gdb_60839,CC(C=O)C1(C)CC1C,1.82325,1.46804,1.10242,2.3936,86.05,-0.2408,-0.0228,0.218,1275.1035,0.202512,-388.296428,-388.285606,-388.284662,-388.332689,39.474,-2167.322587159,-2180.973417945,-2194.014309983,-2014.079869287 -gdb_60840,CC(C=O)C1(C)CC1O,2.25585,1.23516,1.0708,3.9832,78.95,-0.2372,-0.0124,0.2249,1256.7606,0.178902,-424.22349,-424.213018,-424.212074,-424.258916,38.166,-1985.2201028681,-1997.312828807,-2009.167728835,-1844.568353081 -gdb_60841,CC(C=O)C1(C)CN1C,1.94409,1.48642,1.20582,3.1343,82.87,-0.2218,-0.0265,0.1953,1204.5907,0.1906,-404.330943,-404.320406,-404.319461,-404.366156,38.457,-2040.3768889501,-2053.317379548,-2065.764648072,-1892.853915613 -gdb_60842,CC(C=O)C1(C)NC1C,1.93222,1.41046,1.17973,1.3388,82.47,-0.2425,-0.0215,0.221,1232.546,0.191263,-404.344733,-404.334162,-404.333218,-404.38023,38.503,-2049.0302380601,-2061.949393352,-2074.397289385,-1901.685477279 -gdb_60843,CC(C=O)C1(C)OC1C,1.95489,1.40289,1.18193,1.315,78.68,-0.2513,-0.0274,0.2239,1217.4179,0.178126,-424.229652,-424.219013,-424.218068,-424.265509,38.012,-1989.0868133261,-2001.0747452621,-2012.929017781,-1848.705519918 -gdb_60844,CC(C=O)C1(O)CC1C,1.9553,1.41538,1.04371,3.1645,79.13,-0.2355,-0.0176,0.2179,1260.196,0.178813,-424.223861,-424.213307,-424.212363,-424.259743,38.309,-1985.4529087071,-1997.494178908,-2009.349078936,-1845.087303024 -gdb_60845,CC(C=O)C1(O)CC1O,2.36121,1.22685,1.07155,4.2972,72,-0.2386,-0.0116,0.227,1219.7062,0.155172,-460.149113,-460.138956,-460.138011,-460.184175,36.992,-1802.2146331261,-1812.7272914031,-1823.3955719121,-1674.4494081631 -gdb_60846,CC1(CC1O)C(O)C=O,2.44375,1.14719,1.11131,1.7442,72.15,-0.2535,-0.0376,0.2159,1220.4998,0.15594,-460.15065,-460.140822,-460.139878,-460.185481,36.175,-1803.1791144591,-1813.898223197,-1824.5671312151,-1675.268934917 -gdb_60847,CC1CC1(C)C(O)C=O,3.02042,1.07049,0.95046,2.2463,79.73,-0.2555,-0.0363,0.2192,1331.6445,0.179535,-424.227602,-424.217441,-424.216497,-424.262757,37.443,-1987.8004198761,-2000.0883011141,-2011.943201142,-1846.9786151501 -gdb_60848,CC1CC1(C)N(C)C=O,2.59627,1.10194,0.98116,3.9224,83.77,-0.2365,0.0297,0.2661,1350.194,0.192097,-404.367127,-404.356621,-404.355677,-404.402468,38.188,-2063.082674606,-2076.0426179831,-2088.490514016,-1915.6400224211 -gdb_60849,CC1CC1(O)C(O)C=O,3.2043,1.07076,0.95603,2.2809,72.7,-0.2516,-0.0354,0.2163,1288.2813,0.155842,-460.155612,-460.145795,-460.144851,-460.190226,36.218,-1806.2928141171,-1817.0188254541,-1827.6877334721,-1678.246465122 -gdb_60850,CC1NC1(C)C(O)C=O,3.15819,1.07837,0.93605,2.0882,76.22,-0.2437,-0.0449,0.1989,1316.0735,0.16839,-440.273214,-440.26323,-440.262286,-440.308319,36.47,-1867.81818904,-1879.3279591181,-1890.589863141,-1733.342382831 -gdb_60851,CC1OC1(C)C(O)C=O,2.99807,1.09862,0.98974,2.9894,72.49,-0.258,-0.038,0.22,1279.1486,0.154991,-460.15677,-460.14668,-460.145736,-460.192083,36.169,-1807.0194695391,-1817.5741709191,-1828.2430789371,-1679.4117493351 -gdb_60852,CN(C=O)C1(C)CC1O,2.1862,1.34494,1.11559,3.7799,76.26,-0.2428,0.0196,0.2624,1204.0765,0.168243,-440.288438,-440.278197,-440.277253,-440.323567,37.057,-1877.371386056,-1888.719886321,-1899.981790344,-1742.910640063 -gdb_60853,CN1CC1(C)C(O)C=O,2.72988,1.1323,1.01738,2.4343,76.25,-0.2344,-0.0359,0.1985,1271.6371,0.167653,-440.262698,-440.252679,-440.251735,-440.2976,36.585,-1861.219304396,-1872.7071116591,-1883.969015682,-1726.61611386 -gdb_60854,OC(C=O)C1(O)CC1O,2.49471,1.32978,1.04032,2.7223,65.2,-0.233,-0.051,0.182,1154.632,0.132563,-496.075803,-496.066555,-496.065611,-496.109801,34.622,-1619.8787154871,-1629.184046448,-1638.666962456,-1504.560759048 -gdb_60855,CC(C=O)C1(C)CCC1,2.2614,1.26829,1.05488,2.5991,85.49,-0.242,-0.022,0.22,1287.5754,0.20379,-388.296477,-388.286336,-388.285392,-388.331721,37.751,-2167.3533351,-2181.431499515,-2194.472391553,-2013.472440575 -gdb_60856,CC(C=O)C1(C)CCO1,2.76545,1.15284,1.06629,3.5037,78.28,-0.241,-0.0193,0.2217,1252.0236,0.1797,-424.226371,-424.216353,-424.215409,-424.261673,36.188,-1987.027956297,-1999.4055713221,-2011.26047135,-1846.298395394 -gdb_60857,CC(C=O)C1(C)COC1,2.15888,1.33083,1.11916,3.3252,78.12,-0.2449,-0.0323,0.2125,1218.1224,0.17986,-424.214903,-424.204867,-424.203923,-424.250438,36,-1979.8316830851,-1992.198002948,-2004.052902976,-1839.248331779 -gdb_60858,CC(C=O)C1(O)CCC1,2.20901,1.31335,1.11164,3.2935,78.39,-0.2393,-0.0202,0.2191,1225.2387,0.179782,-424.226921,-424.216872,-424.215928,-424.262696,36.782,-1987.3730862471,-1999.731248493,-2011.586148521,-1846.940337101 -gdb_60859,CC(C=O)C1(O)COC1,2.23921,1.3731,1.134,2.7884,71.25,-0.247,-0.0274,0.2196,1165.293,0.156035,-460.145004,-460.135269,-460.134325,-460.179972,34.897,-1799.636198645,-1810.4136657201,-1821.082573738,-1671.8119878361 -gdb_60860,CC1(CCC1)C(O)C=O,2.82168,1.12771,1.09119,2.2821,78.72,-0.2671,-0.0365,0.2306,1242.6911,0.18054,-424.227598,-424.218052,-424.217108,-424.261818,35.936,-1987.7979098401,-2000.4717091131,-2012.326609141,-1846.3893841991 -gdb_60861,CC1(CCO1)C(O)C=O,2.40418,1.44931,1.12108,1.5211,71.12,-0.2505,-0.0411,0.2094,1140.5913,0.15655,-460.155401,-460.145999,-460.145055,-460.189966,34.306,-1806.1604097181,-1817.14683729,-1827.8157453081,-1678.0833127821 -gdb_60862,CC1(COC1)C(O)C=O,2.93176,1.11372,1.07636,1.4532,71.41,-0.2533,-0.0451,0.2082,1208.4279,0.156775,-460.145845,-460.136452,-460.135508,-460.180293,34.087,-1800.1639337141,-1811.156008867,-1821.824916885,-1672.0134182251 -gdb_60863,CC1(CCC1)N(C)C=O,2.8189,1.12118,1.03828,4.0336,83.16,-0.2331,0.0319,0.265,1289.8179,0.193423,-404.365972,-404.356167,-404.355223,-404.400595,36.481,-2062.357901711,-2075.757728897,-2088.20562493,-1914.464698064 -gdb_60864,CC1(COC1)N(C)C=O,2.84471,1.12256,1.0459,2.7585,75.92,-0.2445,0.0212,0.2656,1244.9191,0.169457,-440.282154,-440.27252,-440.271576,-440.316817,34.741,-1873.4281195,-1885.157517728,-1896.419421751,-1738.674954313 -gdb_60865,OC(C=O)C1(O)CCC1,2.58427,1.32306,1.13503,2.5126,71.3,-0.2601,-0.0356,0.2245,1148.5056,0.15693,-460.158266,-460.14902,-460.148076,-460.192203,34.758,-1807.9582230031,-1819.042541979,-1829.711449997,-1679.487050415 -gdb_60866,OC(C=O)C1(O)COC1,2.75453,1.25237,1.11149,2.4911,64.33,-0.2577,-0.0449,0.2129,1130.8589,0.133009,-496.073882,-496.064761,-496.063816,-496.108261,32.923,-1618.6732706981,-1628.058295302,-1637.540583801,-1503.5943951881 -gdb_60867,CC(C=O)C1(CC1)C#C,2.04525,1.27993,1.13967,2.5382,82.12,-0.2383,-0.0208,0.2174,1220.2478,0.155558,-385.855446,-385.845462,-385.844517,-385.890865,36.295,-1891.287653149,-1901.910125501,-1912.57840601,-1764.258496243 -gdb_60868,CC(C=O)C1(CC1)C#N,2.0641,1.29013,1.14654,3.4278,76.77,-0.2571,-0.0348,0.2223,1193.5783,0.145429,-401.962464,-401.952867,-401.951923,-401.997679,34.089,-1809.8382399671,-1819.8143780491,-1829.890290062,-1689.058445192 -gdb_60869,CC(C=O)C1(CN1)C#C,2.55039,1.32638,1.01611,1.6623,78.8,-0.2525,-0.0483,0.2042,1195.6334,0.144239,-401.888954,-401.879246,-401.878302,-401.923941,35.263,-1763.7100533771,-1773.6165379601,-1783.692449973,-1642.7871865501 -gdb_60870,CC(C=O)C1(CN1)C#N,2.61472,1.40174,1.03608,4.1473,72.94,-0.2651,-0.0546,0.2105,1143.9896,0.134574,-417.999163,-417.989955,-417.989011,-418.033502,32.85,-1684.2630214141,-1693.594080244,-1703.076996252,-1569.310902722 -gdb_60871,CC(C=O)C1(CO1)C#C,2.64248,1.22385,1.0005,2.1655,75.22,-0.2527,-0.0324,0.2203,1211.668,0.131584,-421.773707,-421.764073,-421.763129,-421.808793,34.472,-1703.6624621491,-1712.726829654,-1722.209745662,-1589.539282846 -gdb_60872,CC(C=O)C1(CO1)C#N,2.63419,1.35629,1.02773,1.8855,69.49,-0.2749,-0.0516,0.2233,1145.116,0.121232,-437.877855,-437.868599,-437.867654,-437.912557,32.434,-1620.4120981371,-1628.8244837911,-1637.713776285,-1512.425329345 -gdb_60873,CN(C=O)C1(CC1)C#C,2.33334,1.25491,1.1024,3.652,79.66,-0.2463,0.0185,0.2647,1202.1772,0.145237,-401.920468,-401.910928,-401.909984,-401.954927,34.877,-1783.4853720031,-1793.497278098,-1803.573190111,-1662.231180424 -gdb_60874,CN(C=O)C1(CC1)C#N,2.37147,1.24862,1.10594,4.3637,74.48,-0.2634,0.0011,0.2645,1179.3862,0.134948,-418.025974,-418.016787,-418.015843,-418.060258,32.79,-1701.0871652131,-1710.431401732,-1719.91431774,-1586.100533526 -gdb_60875,OC(C=O)C1(CC1)C#C,2.32972,1.39236,1.04155,1.6394,75.34,-0.2498,-0.0402,0.2096,1168.9391,0.132812,-421.785855,-421.7767,-421.775756,-421.819888,34.123,-1711.2854414811,-1720.650385797,-1730.133301805,-1596.501495201 -gdb_60876,OC(C=O)C1(CC1)C#N,2.35369,1.39437,1.04433,2.1202,69.94,-0.2812,-0.0548,0.2264,1144.4289,0.122716,-437.892236,-437.883483,-437.882539,-437.926057,31.878,-1629.4363050661,-1638.1643277471,-1647.05424775,-1520.8967008451 -gdb_60877,OC(C=O)C1(CN1)C#C,2.36311,1.3942,1.05607,1.4221,72.01,-0.253,-0.0477,0.2054,1142.4433,0.121777,-437.824968,-437.816031,-437.815087,-437.858856,32.966,-1587.2250296541,-1595.8375906791,-1604.727510682,-1478.727468536 -gdb_60878,OC(C=O)C1(CN1)C#N,2.38782,1.39519,1.05742,2.7668,66.62,-0.2784,-0.0629,0.2156,1118.9973,0.111384,-453.929642,-453.921035,-453.920091,-453.963444,30.914,-1504.3047353761,-1512.2351941181,-1520.532118116,-1402.130582451 -gdb_60879,OC(C=O)C1(CO1)C#C,2.25881,1.38718,1.15543,1.2747,67.66,-0.2687,-0.0467,0.222,1107.2451,0.108441,-457.702094,-457.69304,-457.692096,-457.736333,32.56,-1522.3914272831,-1530.042017011,-1538.338941009,-1420.851685957 -gdb_60880,OC(C=O)C1(CO1)C#N,2.31055,1.37237,1.1598,4.0316,62.72,-0.2927,-0.0631,0.2296,1087.4332,0.09801,-473.804669,-473.795951,-473.795007,-473.83878,30.544,-1438.1539916141,-1445.126244113,-1452.830172106,-1342.911303103 -gdb_60881,CC(C=O)C1(CC1)C=O,1.90308,1.45474,1.4226,3.8898,76.47,-0.2486,-0.021,0.2276,1111.4426,0.155852,-423.038742,-423.02905,-423.028106,-423.073494,34.785,-1869.6316900501,-1880.436767521,-1891.105675539,-1741.927960969 -gdb_60882,CC(C=O)C1(CN1)C=O,2.4059,1.45617,1.05675,1.6342,72.65,-0.2468,-0.0428,0.204,1148.6055,0.145246,-439.077418,-439.068046,-439.067101,-439.111848,33.612,-1745.2970567901,-1755.413756888,-1765.489041392,-1623.768643778 -gdb_60883,CC(C=O)C1(CO1)C=O,2.24996,1.38961,1.11344,0.3938,69.5,-0.2621,-0.0435,0.2186,1144.516,0.131969,-458.95645,-458.947024,-458.94608,-458.991651,32.99,-1681.6594865731,-1690.853748441,-1700.336664449,-1567.352447133 -gdb_60884,CN(C=O)C1(CC1)C=O,2.21207,1.36042,1.15161,5.1943,74.35,-0.2442,-0.0343,0.21,1159.1544,0.145532,-439.103314,-439.093902,-439.092957,-439.13794,33.513,-1761.5470298541,-1771.638629592,-1781.713914096,-1640.141608606 -gdb_60885,OC(C=O)C1(CC1)C=O,2.15987,1.49225,1.08029,2.3037,69.69,-0.2606,-0.0404,0.2202,1137.9897,0.13334,-458.9692,-458.96024,-458.959295,-459.003189,32.646,-1689.6602263231,-1699.146907385,-1708.629195884,-1574.5926459751 -gdb_60886,OC(C=O)C1(CN1)C=O,2.52,1.37574,1.13576,3.5988,67,-0.262,-0.0415,0.2205,1102.3369,0.121463,-475.002464,-474.993509,-474.992565,-475.036606,31.989,-1561.9295143551,-1570.530152709,-1579.420072712,-1453.3353168511 -gdb_60887,OC(C=O)C1(CO1)C=O,2.51307,1.37859,1.14234,3.0916,63.33,-0.2695,-0.0555,0.214,1086.0973,0.108615,-494.8829,-494.873979,-494.873035,-494.91727,31.298,-1499.1729667741,-1506.9063876901,-1515.203311688,-1397.459405455 -gdb_60888,CC(C=O)C12CC(C1)C2,2.72972,1.25971,1.03907,2.6698,83.43,-0.2445,-0.0204,0.2241,1231.4601,0.181776,-387.054735,-387.045812,-387.044868,-387.089342,33.468,-2016.000674336,-2029.066039225,-2040.920939253,-1875.09101835 -gdb_60889,CC(C=O)C12CC(C1)O2,2.86961,1.28433,1.06344,2.8683,76.14,-0.2412,-0.024,0.2172,1178.929,0.157022,-422.969171,-422.960281,-422.959336,-423.004304,32.585,-1825.9752614111,-1837.2836011,-1847.951881609,-1698.510613259 -gdb_60890,CC(C=O)C12CN(C1)C2,2.74008,1.26864,1.03604,2.4783,79.73,-0.2328,-0.0278,0.205,1212.2051,0.170254,-403.077405,-403.068581,-403.067636,-403.112016,32.613,-1881.6221320221,-1893.860440049,-1905.121716563,-1747.092360039 -gdb_60891,CN(C=O)C12CC(C1)C2,3.46823,1.1509,1.01125,3.7744,81.4,-0.2386,0.031,0.2696,1231.5661,0.17164,-403.125541,-403.117025,-403.116081,-403.159274,32.116,-1911.827905246,-1924.259486045,-1935.521390068,-1776.747180361 -gdb_60892,CN(C=O)C12CN(C1)C2,3.5666,1.13672,0.99897,2.1966,77.53,-0.2468,0.0234,0.2701,1220.3149,0.159852,-419.149353,-419.14086,-419.139915,-419.183303,31.346,-1778.1659782101,-1789.722811463,-1800.391091972,-1649.598796745 -gdb_60893,OC(C=O)C12CC(C1)C2,3.31775,1.17758,1.05813,2.2419,76.58,-0.2676,-0.0378,0.2298,1185.9565,0.158807,-422.982447,-422.974189,-422.973245,-423.015893,31.506,-1834.306070895,-1846.010996272,-1856.67990429,-1705.78281506 -gdb_60894,OC(C=O)C12CC(C1)O2,3.36858,1.21768,1.08648,1.6725,69.05,-0.2484,-0.0423,0.2061,1131.552,0.134111,-458.895474,-458.887311,-458.886367,-458.9289,30.563,-1643.3964977891,-1653.3833035241,-1662.866219532,-1527.975629874 -gdb_60895,OC(C=O)C12CN(C1)C2,3.41456,1.16005,1.04478,1.7966,73.11,-0.2334,-0.0445,0.1889,1175.3917,0.147206,-439.004644,-438.996475,-438.995531,-439.038146,30.684,-1699.6307168241,-1710.502310249,-1720.578222262,-1577.51997546 -gdb_60896,CC(C=O)C12CC1CC2,2.56004,1.29079,1.04307,2.3924,82.76,-0.2473,-0.025,0.2223,1240.4328,0.181208,-387.073261,-387.063971,-387.063027,-387.108123,34.455,-2027.6259060701,-2040.460975156,-2052.315875184,-1886.876264879 -gdb_60897,CC(C=O)C12CC1CO2,2.7315,1.26974,1.04575,1.6006,75.97,-0.2405,-0.0309,0.2096,1201.4284,0.157139,-422.990428,-422.98139,-422.980446,-423.025356,32.934,-1839.3142202241,-1850.529688581,-1861.198596599,-1711.720932727 -gdb_60898,CC(C=O)C12CC1OC2,2.61363,1.29196,1.04469,2.8704,75.17,-0.2391,-0.0336,0.2055,1197.4794,0.156879,-422.98544,-422.976285,-422.975341,-423.02122,32.983,-1836.1842053321,-1847.3262551361,-1857.995163154,-1709.1255555031 -gdb_60899,CC(C=O)C12CCC1N2,2.57055,1.21868,1.05938,3.158,79.35,-0.2461,-0.0231,0.223,1236.5523,0.169906,-403.117929,-403.108765,-403.107821,-403.152962,33.565,-1907.0513067381,-1919.076261705,-1930.338165728,-1772.786343553 -gdb_60900,CC(C=O)C12CCC1O2,2.65799,1.20097,1.04973,1.928,75.88,-0.2469,-0.0296,0.2173,1226.6207,0.156841,-422.999197,-422.990061,-422.989116,-423.034175,33.129,-1844.8168466451,-1855.9708191201,-1866.639099629,-1717.254934598 -gdb_60901,CC(C=O)C12CN1CC2,3.23582,1.17033,1.00004,3.3206,78.8,-0.2378,-0.0221,0.2156,1242.6079,0.169746,-403.114272,-403.105208,-403.104263,-403.1486,33.45,-1904.7565063251,-1916.844212192,-1928.105488706,-1770.049149295 -gdb_60902,CN(C=O)C12CC1CC2,3.14618,1.1331,1.0396,3.6345,80.57,-0.2379,0.0287,0.2665,1245.2898,0.170903,-403.143877,-403.134929,-403.133985,-403.177959,33.14,-1923.33391027,-1935.494407181,-1946.756311204,-1788.472186026 -gdb_60903,CN(C=O)C12CC1OC2,3.26958,1.12612,1.02836,2.7379,73.25,-0.2411,0.019,0.2601,1208.2595,0.146581,-439.055115,-439.046377,-439.045433,-439.089166,31.686,-1731.301723563,-1741.816264367,-1751.89217638,-1609.53548464 -gdb_60904,OC(C=O)C12CC1CC2,3.2954,1.10519,1.05343,2.1562,76.5,-0.2517,-0.037,0.2147,1219.0593,0.158357,-423.004783,-422.996204,-422.995259,-423.038388,32.434,-1848.322111919,-1859.825606907,-1870.493887416,-1719.898630015 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-gdb_61221,CC1(CC1)C(O)CC#N,3.19448,0.9129,0.88669,5.1876,79.61,-0.2807,0.032,0.3127,1408.6333,0.169159,-403.151708,-403.141737,-403.140793,-403.186806,36.611,-1928.2479332491,-1939.766488453,-1951.028392476,-1794.023758149 -gdb_61222,CC1(CN1)C(N)CC#N,3.33047,0.96792,0.84268,6.2832,79.77,-0.2473,0.0423,0.2896,1397.4425,0.171094,-399.314445,-399.304687,-399.303742,-399.349437,36.169,-1869.491755543,-1881.143342655,-1892.404619169,-1734.8408743231 -gdb_61223,CC1(CN1)C(O)CC#C,3.17825,0.98152,0.85454,2.5012,81.24,-0.2448,0.0544,0.2992,1407.0022,0.168164,-403.08577,-403.075594,-403.074649,-403.121071,37.788,-1886.871244807,-1898.2611606661,-1909.52243718,-1752.774454034 -gdb_61224,CC1(CN1)C(O)CC#N,3.19234,0.98293,0.85848,6.0517,76.14,-0.2643,0.0359,0.3002,1374.9084,0.15804,-419.194883,-419.185139,-419.184195,-419.229899,35.58,-1806.73646298,-1817.508282474,-1828.177190492,-1678.838206109 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-gdb_61229,OC(CC#N)C1(O)CC1,3.45286,0.96713,0.84554,4.3369,72.66,-0.2705,0.0308,0.3013,1358.7602,0.145369,-439.078025,-439.068396,-439.067451,-439.112758,35.44,-1745.6779547531,-1755.633385038,-1765.708669542,-1624.339676968 -gdb_61230,CC(CC#C)C1CC1C,2.74886,0.93521,0.77169,0.8193,92.05,-0.2545,0.0562,0.3108,1561.7942,0.20328,-351.118413,-351.107817,-351.106873,-351.154147,39.582,-2192.292425287,-2206.0857006161,-2219.126592654,-2038.9750338441 -gdb_61231,CC(CC#C)C1CC1O,2.86919,0.96065,0.79161,2.1759,84.99,-0.2498,0.0587,0.3085,1486.4692,0.179704,-387.041897,-387.031608,-387.030664,-387.077274,38.319,-2007.9447137941,-2020.1529013891,-2032.007801417,-1867.5182397381 -gdb_61232,CC(CC#C)C1CN1C,2.897,0.94435,0.78494,0.888,88.78,-0.2254,0.0526,0.278,1516.8556,0.191469,-367.149381,-367.13893,-367.137986,-367.184957,38.597,-2063.1209526551,-2076.1160365361,-2088.563932569,-1916.0817887571 -gdb_61233,CC(CC#C)C1OC1C,2.9618,0.89777,0.76737,1.4827,84.8,-0.257,0.052,0.3091,1539.0748,0.179037,-387.045736,-387.03528,-387.034335,-387.081701,38.039,-2010.353720845,-2022.4571144371,-2034.311386956,-1870.2962220811 -gdb_61234,CC(CC#C)N1CC1C,1.91114,1.47338,0.93704,1.1415,88.22,-0.223,0.0532,0.2762,1330.96,0.19124,-367.153498,-367.143137,-367.142193,-367.188692,38.773,-2065.7044072081,-2078.7559668991,-2091.203862932,-1918.4255348721 -gdb_61235,CC(CC#N)C1CC1C,2.76937,0.93547,0.77183,4.2187,86.88,-0.281,0.0368,0.3178,1531.8944,0.193108,-367.227726,-367.217511,-367.216567,-367.263309,37.438,-2112.28314526,-2125.4263212651,-2137.874217298,-1965.248373925 -gdb_61236,CC(CC#N)C1CC1O,2.87567,0.97187,0.79598,5.481,79.79,-0.2702,0.0407,0.3109,1449.1528,0.169584,-403.151775,-403.141886,-403.140942,-403.186937,36.136,-1928.289976352,-1939.8599872941,-1951.121891317,-1794.105961828 -gdb_61237,CC(CC#N)C1CN1C,2.92277,0.94421,0.78467,3.2182,83.65,-0.2368,0.0326,0.2694,1487.4611,0.181239,-383.258146,-383.248059,-383.247114,-383.293618,36.485,-1982.767797696,-1995.1021146001,-2006.956387119,-1842.040746829 -gdb_61238,CC(CC#N)C1NC1C,2.87528,0.91551,0.76753,4.8354,83.51,-0.2578,0.0361,0.2939,1522.0629,0.181684,-383.271347,-383.261198,-383.260254,-383.307117,36.631,-1991.051544005,-2003.346955351,-2015.201855379,-1850.51149082 -gdb_61239,CC(CC#N)C1OC1C,2.98715,0.89701,0.76713,3.5778,79.76,-0.2742,0.0317,0.3059,1509.5421,0.168793,-403.154136,-403.144035,-403.143091,-403.189995,35.933,-1929.771525101,-1941.208504135,-1952.4704081581,-1796.02488435 -gdb_61240,CC(CC#N)N1CC1C,1.90948,1.51829,0.95243,3.6898,83.24,-0.2353,0.0345,0.2697,1291.8871,0.181173,-383.263672,-383.253725,-383.25278,-383.298593,36.577,-1986.23541243,-1998.657580594,-2010.511853113,-1845.162604104 -gdb_61241,CC1CC1C(O)CC#C,3.43876,0.84089,0.76503,1.8837,85.18,-0.2505,0.0513,0.3018,1562.2425,0.1794,-387.042313,-387.031789,-387.030845,-387.078203,38.538,-2008.205757538,-2020.2664805181,-2032.121380546,-1868.101195599 -gdb_61242,CC1CC1C(O)CC#N,3.47186,0.84024,0.76419,5.3151,80.14,-0.2776,0.0326,0.3102,1532.4121,0.16929,-403.151138,-403.141039,-403.140095,-403.186774,36.356,-1927.8902531191,-1939.328487171,-1950.590391194,-1794.0036778611 -gdb_61243,CC1CC1N(C)CC#N,3.09619,0.90968,0.85875,4.1404,84.28,-0.2364,0.0257,0.2621,1454.2609,0.181366,-383.25719,-383.247244,-383.2463,-383.292256,36.354,-1982.167899092,-1994.5906947651,-2006.445594793,-1841.186079571 -gdb_61244,CC1NC1C(N)CC#N,3.24686,0.83233,0.78421,6.425,80.41,-0.2504,0.0408,0.2912,1528.6912,0.170872,-399.314102,-399.304049,-399.303105,-399.34971,36.221,-1869.276519956,-1880.7429919131,-1892.004895936,-1735.01218428 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-gdb_61249,CC1OC1C(O)CC#N,3.34449,0.8376,0.79968,4.6594,73.15,-0.2784,0.0272,0.3056,1480.853,0.145123,-439.076239,-439.06636,-439.065416,-439.111976,34.758,-1744.5572236791,-1754.3557767141,-1764.431688727,-1623.8489649301 -gdb_61250,CN(CC#N)C1CC1O,3.22703,0.95954,0.92411,5.4969,76.56,-0.2166,0.0321,0.2487,1339.0208,0.157842,-419.1713,-419.161588,-419.160643,-419.206255,35.214,-1791.937918233,-1802.729818015,-1813.398098524,-1664.001383313 -gdb_61251,CN1CC1C(N)CC#N,3.45574,0.84628,0.77796,4.2814,80.43,-0.2413,0.0357,0.277,1508.6197,0.1703,-399.300464,-399.290452,-399.289508,-399.335906,36.097,-1860.718552214,-1872.2107520401,-1883.472656063,-1726.3500500441 -gdb_61252,CN1CC1C(O)CC#C,3.6403,0.85352,0.77543,1.1783,82.02,-0.2298,0.0474,0.2771,1516.2218,0.167711,-403.073083,-403.062783,-403.061839,-403.108684,37.458,-1878.910038124,-1890.2221428671,-1901.48404689,-1745.001500051 -gdb_61253,CN1CC1C(O)CC#N,3.67276,0.85276,0.7746,4.1161,77.09,-0.2426,0.028,0.2705,1486.775,0.15753,-419.181291,-419.171397,-419.170452,-419.216664,35.314,-1798.207360652,-1808.8850537961,-1819.553334305,-1670.533124494 -gdb_61254,OC(CC#C)C1CC1O,4.1322,0.85494,0.77192,2.6536,77.72,-0.2318,0.038,0.2698,1476.0314,0.156711,-422.966669,-422.956979,-422.956035,-423.001507,36.378,-1824.4052338931,-1835.2115663821,-1845.8804744,-1696.755470586 -gdb_61255,OC(CC#N)C1CC1O,4.15457,0.85143,0.7716,4.1752,72.75,-0.245,0.0188,0.2638,1448.1701,0.146539,-439.073889,-439.064629,-439.063685,-439.108464,34.225,-1743.0825775291,-1753.2695586351,-1763.345470648,-1621.6451533221 -gdb_61256,CC(CC#C)C1CCC1,3.73504,0.82014,0.71666,0.7963,92.15,-0.2565,0.057,0.3135,1634.8197,0.204316,-351.11975,-351.10967,-351.108726,-351.154967,37.916,-2193.1314048201,-2207.2484747931,-2220.289366831,-2039.4895912241 -gdb_61257,CC(CC#C)C1CCO1,3.58812,0.87664,0.76088,2.0043,84.82,-0.2467,0.0573,0.3041,1532.472,0.180474,-387.044054,-387.034101,-387.033157,-387.079574,36.235,-2009.2982507071,-2021.7172813261,-2033.572181354,-1868.9615104381 -gdb_61258,CC(CC#C)C1COC1,3.7261,0.82755,0.72829,1.4756,84.2,-0.2465,0.0481,0.2946,1569.3613,0.180529,-387.037217,-387.027282,-387.026338,-387.072772,36.077,-2005.0079716741,-2017.4382974551,-2029.293197483,-1864.6931942201 -gdb_61259,CC(CC#N)C1CCC1,3.75406,0.82101,0.71664,4.2141,86.93,-0.3005,0.0374,0.3379,1602.9398,0.194172,-367.229041,-367.219339,-367.218395,-367.264105,35.767,-2113.108319595,-2126.573407717,-2139.02130375,-1965.747871089 -gdb_61260,CC(CC#N)C1CCO1,3.57749,0.88227,0.76401,4.8409,79.63,-0.2597,0.0379,0.2975,1497.2807,0.17034,-403.153356,-403.143789,-403.142845,-403.188715,34.071,-1929.282068081,-1941.0541369211,-1952.316040944,-1795.22167283 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-gdb_61277,CC(CC#C)NC(N)=O,2.19253,1.06599,0.81993,3.1549,78.05,-0.2442,0.0476,0.2918,1444.9588,0.157125,-419.220376,-419.209833,-419.208889,-419.256898,38.097,-1822.733549917,-1833.0039897201,-1843.672897738,-1695.7803216 -gdb_61278,CC(CC#C)OC(C)=N,2.10623,1.14469,0.85793,1.1744,82.06,-0.2562,0.0325,0.2887,1430.577,0.167346,-403.135399,-403.124714,-403.123769,-403.171836,38.136,-1918.0138889681,-1929.0844027461,-1940.34567926,-1784.629948419 -gdb_61279,CC(CC#C)OC(C)=O,2.10648,1.15637,0.86359,1.7374,77.64,-0.265,0.0169,0.2819,1405.6156,0.15487,-423.040582,-423.029864,-423.02892,-423.077844,37.251,-1870.78630661,-1880.947559847,-1891.6164678651,-1744.6576251191 -gdb_61280,CC(CC#C)OC(N)=O,2.18401,1.14929,0.86592,2.0104,73.97,-0.2642,0.0502,0.3144,1372.6976,0.144831,-439.104987,-439.094769,-439.093825,-439.140929,36.723,-1762.5968524111,-1772.182679895,-1782.258591908,-1642.0172330071 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-gdb_61285,CC(CC#N)OC(C)=N,2.11474,1.16319,0.86355,3.6291,77.28,-0.271,0.0219,0.2929,1395.6012,0.157251,-419.244183,-419.233943,-419.232999,-419.280254,35.949,-1837.6726566801,-1848.1332317101,-1858.8021397281,-1710.4364218041 -gdb_61286,CC(CC#N)OC(C)=O,2.13375,1.16453,0.86529,3.8603,72.92,-0.2795,0.0056,0.2851,1374.9488,0.14476,-439.148497,-439.138257,-439.137313,-439.184988,35.1,-1789.8997690011,-1799.4717912871,-1809.5477033001,-1669.664652038 -gdb_61287,CC(CC#N)OC(N)=O,2.20643,1.16406,0.86885,3.1704,69.24,-0.2778,0.0304,0.3082,1339.6056,0.134639,-455.213348,-455.203535,-455.202591,-455.248975,34.593,-1681.9901838161,-1690.940972192,-1700.4238882,-1567.590273044 -gdb_61288,CC(=O)CN(C)CC#C,3.89553,0.75945,0.73727,2.3746,82.43,-0.2289,-0.0173,0.2116,1595.2152,0.166364,-403.113131,-403.102258,-403.101314,-403.150301,38.072,-1904.040518556,-1914.9930606421,-1926.254964665,-1771.1165421041 -gdb_61289,CN(CC#C)CC(=O)N,4.11979,0.76181,0.74297,3.3275,78.8,-0.2305,0.0223,0.2528,1560.004,0.156851,-419.189,-419.178662,-419.177717,-419.224815,37.302,-1803.0448275331,-1813.443906681,-1824.11218719,-1675.647950353 -gdb_61290,C[NH+](CC#C)CC([O-])=O,4.05868,0.77891,0.76167,4.7996,74.91,-0.2498,0.0085,0.2583,1514.8841,0.145269,-439.068628,-439.058883,-439.057939,-439.103942,34.943,-1739.7812526801,-1749.6638919211,-1759.739803934,-1618.8075576241 -gdb_61291,CC(=O)CN(C)CC#N,3.86709,0.7638,0.73994,1.8257,77.26,-0.2457,-0.0294,0.2163,1560.4897,0.156069,-419.21981,-419.20927,-419.208326,-419.257011,36.029,-1822.378379823,-1832.650702153,-1843.319610171,-1695.851230117 -gdb_61292,CN(CC#N)CC(=O)N,4.09739,0.76488,0.74547,0.4194,73.71,-0.2457,0.004,0.2496,1526.474,0.146559,-435.295491,-435.285502,-435.284558,-435.331171,35.28,-1721.2647171081,-1730.993616644,-1741.069528657,-1600.16050018 -gdb_61293,NC(=O)CC(O)CC#C,4.49862,0.75287,0.67843,3.9721,75.09,-0.2369,0.0273,0.2642,1602.5185,0.145374,-439.089989,-439.079917,-439.078973,-439.125831,36.641,-1753.185472429,-1762.8629162271,-1772.93882824,-1632.543102125 -gdb_61294,NC(=O)CC(O)CC#N,4.48756,0.7358,0.6659,2.5604,69.92,-0.2515,0.0094,0.2609,1599.3099,0.134919,-455.192923,-455.183162,-455.182218,-455.228582,34.707,-1669.1733124911,-1678.156731335,-1687.639647343,-1554.7934820071 -gdb_61295,[NH3+]C(CC#C)CC([O-])=O,4.48461,0.74726,0.67466,5.9592,74.71,-0.2504,0.0193,0.2697,1602.8255,0.146558,-439.091247,-439.081732,-439.080788,-439.126131,34.837,-1753.9748787511,-1764.0018450621,-1774.077757075,-1632.7313548251 -gdb_61296,NC(CC#N)CC(N)=O,4.32912,0.7395,0.66701,2.1949,73.76,-0.2435,0.0132,0.2567,1609.8869,0.147884,-435.316493,-435.306693,-435.305749,-435.352166,35.217,-1734.443661126,-1744.291159863,-1754.367071876,-1613.335051635 -gdb_61297,[NH3+]C(CC#N)CC([O-])=O,4.52365,0.74651,0.67285,3.6479,69.76,-0.2621,0.0015,0.2636,1573.2277,0.136214,-455.197428,-455.188245,-455.187301,-455.232206,32.866,-1672.0002405361,-1681.3463595821,-1690.8292755901,-1557.0675746231 -gdb_61298,CC(CC#C)CC1CC1,4.23336,0.67009,0.65254,0.7332,92.31,-0.2569,0.0551,0.312,1816.3725,0.203645,-351.116087,-351.105632,-351.104688,-351.152142,38.888,-2190.832839353,-2204.7145934511,-2217.755485489,-2037.7168782991 -gdb_61299,CC(CC#C)CC1CO1,5.30407,0.67979,0.63383,1.868,85.34,-0.26,0.0515,0.3115,1758.0742,0.179666,-387.039068,-387.028857,-387.027913,-387.074962,37.138,-2006.1694908331,-2018.4266241301,-2030.281524158,-1866.0674389301 -gdb_61300,CC(CC#C)CN1CC1,4.41703,0.69351,0.67357,1.3772,89.49,-0.2348,0.0553,0.2901,1745.6184,0.191807,-367.150664,-367.140363,-367.139419,-367.186525,37.838,-2063.9260467021,-2077.0152569331,-2089.463152966,-1917.0657228691 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-gdb_61305,CC(CC#N)OC1CC1,1.95711,1.30138,0.86655,4.1482,79.57,-0.2579,0.036,0.2939,1379.4071,0.168952,-403.1457,-403.135829,-403.134885,-403.181745,35.449,-1924.477859177,-1936.059165281,-1947.321069304,-1790.8479351 -gdb_61306,CN(CC#N)CC1CC1,5.25249,0.70001,0.65557,4.2441,84.61,-0.2349,0.0236,0.2585,1716.1456,0.181823,-383.251677,-383.241842,-383.240898,-383.287064,35.66,-1978.708441975,-1991.200891147,-2003.055791175,-1837.928052843 -gdb_61307,CN(CC#N)CC1CN1,5.44941,0.70696,0.66225,4.4321,81.14,-0.2417,0.0184,0.2601,1673.0871,0.170781,-399.291182,-399.281567,-399.280623,-399.326289,34.579,-1854.894013676,-1866.635334575,-1877.897238598,-1720.315295991 -gdb_61308,CN(CC#N)CC1CO1,5.47611,0.71049,0.66749,4.5956,77.53,-0.2405,0.0189,0.2594,1645.744,0.1578,-419.173945,-419.164307,-419.163363,-419.209351,33.982,-1793.597679538,-1804.436014986,-1815.104923004,-1665.944151177 -gdb_61309,NC(CC#N)CN1CC1,4.68077,0.69012,0.67415,5.8411,81.09,-0.2468,0.0376,0.2844,1695.2089,0.17103,-399.303106,-399.293373,-399.292429,-399.33852,35.111,-1862.376430992,-1874.043705829,-1885.305609852,-1727.99035857 -gdb_61310,OC(CC#C)CC1CC1,4.72521,0.66686,0.65292,1.6418,85.44,-0.253,0.0487,0.3017,1781.6986,0.179868,-387.041076,-387.030802,-387.029858,-387.077,37.769,-2007.429528905,-2019.647129135,-2031.502029163,-1867.3463022721 -gdb_61311,OC(CC#C)CC1CO1,5.41677,0.72417,0.67566,3.5783,78.45,-0.2519,0.0535,0.3054,1644.5069,0.156575,-422.965971,-422.956267,-422.955323,-423.001172,35.498,-1823.9672326111,-1834.7647799741,-1845.433687992,-1696.5452550711 -gdb_61312,OC(CC#C)CN1CC1,2.63603,0.93305,0.75297,2.4318,81.44,-0.2471,0.0537,0.3008,1533.5619,0.169065,-403.080243,-403.070528,-403.069584,-403.115502,35.953,-1883.4030025641,-1895.0822000721,-1906.344104095,-1749.2798564131 -gdb_61313,OC(CC#N)CC1CC1,4.77505,0.66645,0.65192,4.9491,80.4,-0.2788,0.0294,0.3081,1749.4979,0.169765,-403.149578,-403.139731,-403.138787,-403.185235,35.574,-1926.911339079,-1938.507705399,-1949.769609422,-1793.03794151 -gdb_61314,OC(CC#N)CC1CO1,5.46521,0.72656,0.67751,6.8075,73.32,-0.276,0.0339,0.3098,1607.6033,0.146439,-439.074836,-439.065538,-439.064593,-439.109828,33.309,-1743.676828552,-1753.8399643161,-1763.91524882,-1622.501075598 -gdb_61315,OC(CC#N)CN1CC1,2.68742,0.92857,0.75367,3.2812,76.7,-0.2584,0.0331,0.2915,1505.6204,0.158805,-419.188875,-419.179527,-419.178582,-419.223962,33.854,-1802.966388908,-1813.986701966,-1824.654982475,-1675.112685176 -gdb_61316,CC(CC#CC#C)C#C,6.31922,0.5873,0.55182,0.4991,98.21,-0.2453,-0.0169,0.2283,1923.6896,0.132038,-347.472768,-347.462618,-347.461674,-347.508265,36.732,-1788.172236724,-1796.9140646031,-1806.396980611,-1674.8190109641 -gdb_61317,CC(CC#CC#C)C#N,6.31341,0.58731,0.55204,3.3031,92.12,-0.2571,-0.0293,0.2278,1890.0437,0.121811,-363.580054,-363.570265,-363.56932,-363.615388,34.626,-1706.8909959541,-1714.9701743291,-1723.859466823,-1599.8128601941 -gdb_61318,CC(CC#CC#N)C#C,6.3088,0.58507,0.54975,4.7281,90.57,-0.2779,-0.0442,0.2338,1891.679,0.121919,-363.573008,-363.563264,-363.562319,-363.608369,34.388,-1702.4695675401,-1710.5769838201,-1719.466276314,-1595.4083745231 -gdb_61319,CC(CC#CC#N)C#N,6.30377,0.58472,0.54961,1.2699,84.49,-0.301,-0.0571,0.2439,1859.3592,0.111612,-379.67881,-379.669403,-379.668459,-379.714012,32.37,-1620.2571034141,-1627.6868099741,-1635.983733972,-1519.4735104331 -gdb_61320,NC(CC#CC#C)C#N,6.55523,0.58284,0.55039,2.0682,88.83,-0.2508,-0.0243,0.2265,1881.8964,0.110877,-379.620585,-379.610867,-379.609923,-379.655898,34.239,-1583.720391889,-1590.95494315,-1599.251867148,-1483.006452407 -gdb_61321,NC(CC#CC#N)C#N,6.6441,0.59105,0.55497,1.0347,81.16,-0.283,-0.0615,0.2215,1820.7161,0.100574,-395.718785,-395.709507,-395.708563,-395.753816,31.993,-1496.7376043451,-1503.359079313,-1511.063007306,-1402.224081292 -gdb_61322,OC(CC#CC#C)C#C,6.96136,0.58717,0.55359,1.9487,91.07,-0.2436,-0.0162,0.2274,1883.922,0.108355,-383.392711,-383.382776,-383.381831,-383.428114,35.485,-1601.6025158621,-1608.7015251791,-1616.997821668,-1501.305242356 -gdb_61323,OC(CC#CC#C)C#N,6.95287,0.58664,0.55317,2.6062,85.19,-0.257,-0.0304,0.2266,1852.3926,0.09799,-399.497413,-399.487847,-399.486902,-399.53262,33.441,-1518.6997918361,-1525.141171721,-1532.844472205,-1424.656900533 -gdb_61324,OC(CC#CC#N)C#C,7.01281,0.58595,0.55256,6.0937,83.48,-0.2808,-0.0429,0.2379,1848.2518,0.098217,-399.493054,-399.483519,-399.482575,-399.52831,33.158,-1515.964480105,-1522.425312769,-1530.129240762,-1421.952336743 -gdb_61325,OC(CC#CC#N)C#N,6.98971,0.58484,0.5516,2.2764,77.61,-0.3005,-0.0575,0.2429,1818.7426,0.08782,-415.596016,-415.586851,-415.585907,-415.631053,31.166,-1431.9698904191,-1437.7737211601,-1444.884653148,-1344.197696553 -gdb_61326,CC(CC#CC#C)C=O,5.56721,0.56953,0.54357,2.0121,92.44,-0.247,-0.0347,0.2124,1952.4377,0.131849,-384.649594,-384.63937,-384.638426,-384.686069,35.602,-1762.456290395,-1771.1510550991,-1780.633971107,-1649.460744765 -gdb_61327,CC(CC#CC#N)C=O,5.14561,0.6015,0.55412,4.174,84.35,-0.272,-0.0462,0.2258,1866.7357,0.121786,-400.753032,-400.743328,-400.742384,-400.788877,33.174,-1678.7603949931,-1686.8922841241,-1695.782204127,-1571.7468926601 -gdb_61328,CN(CC#CC#C)C=O,4.33448,0.61683,0.61468,3.2997,88.9,-0.2529,-0.0311,0.2218,1807.6089,0.121732,-400.713063,-400.703246,-400.702302,-400.748868,34.094,-1653.679487772,-1661.740468386,-1670.630388389,-1546.6408850791 -gdb_61329,CN(CC#CC#N)C=O,4.29898,0.61598,0.61381,3.9405,81.64,-0.2702,-0.0589,0.2113,1774.0467,0.111442,-416.811485,-416.802021,-416.801076,-416.847211,31.891,-1566.836007226,-1574.2293182641,-1582.525614753,-1466.1252052891 -gdb_61330,OC(CC#CC#C)C=O,4.1544,0.653,0.58261,1.5414,83.99,-0.2525,-0.0471,0.2053,1790.2494,0.109051,-420.578449,-420.568991,-420.568047,-420.613667,33.533,-1581.478929741,-1588.876633342,-1597.17355734,-1480.809543398 -gdb_61331,OC(CC#CC#N)C=O,7.28306,0.56766,0.53929,5.23,77.96,-0.2845,-0.0652,0.2193,1874.9027,0.098475,-436.675874,-436.666658,-436.665714,-436.711134,31.499,-1494.0098227221,-1500.670203248,-1508.374131241,-1399.7441657241 -gdb_61332,CC(CC#CC=O)C#C,6.07553,0.55767,0.52402,3.4192,87.48,-0.2675,-0.0626,0.2049,1998.841,0.131891,-384.638523,-384.628118,-384.627174,-384.675813,35.479,-1755.5091382561,-1764.0903238311,-1773.573239839,-1643.0250124611 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-gdb_61385,CC(OC(=O)C=O)C=O,3.17716,0.89786,0.78749,1.2754,64.08,-0.2723,-0.0965,0.1758,1415.6909,0.107851,-494.936108,-494.926386,-494.925442,-494.9724,32.12,-1532.5614656461,-1539.792251853,-1548.089175851,-1432.053976625 -gdb_61386,CN(CC(=O)C=O)C=O,3.60226,0.82978,0.78526,3.1115,68.35,-0.2475,-0.1133,0.1343,1450.3143,0.120832,-475.055364,-475.045559,-475.044614,-475.091735,32.674,-1595.124740455,-1603.191996159,-1612.0812886531,-1487.929260512 -gdb_61387,OC(CC(=O)C=O)C=O,3.31309,0.85777,0.74993,1.5191,63,-0.2639,-0.1106,0.1533,1448.0569,0.108057,-494.919342,-494.909852,-494.908908,-494.95523,32.178,-1522.0406497521,-1529.417018047,-1537.713942045,-1421.279647095 -gdb_61388,CC(C)(C)CC(N)C#N,2.30167,1.06928,0.88945,4.5241,85.64,-0.2591,0.0244,0.2835,1441.8085,0.203774,-384.486629,-384.475501,-384.474557,-384.523104,41.149,-2125.8003166291,-2139.2585021521,-2152.29939419,-1972.3316955171 -gdb_61389,CC(C)(C)CC(O)C#C,2.79545,0.91512,0.83158,1.2217,88.25,-0.262,0.0331,0.2951,1522.9902,0.201513,-388.261501,-388.250244,-388.249299,-388.297565,42.312,-2145.4055803161,-2158.7834446871,-2171.823709216,-1992.0392431711 -gdb_61390,CC(C)(C)CC(O)C#N,2.79511,0.91556,0.83142,3.5937,82.97,-0.2953,0.0132,0.3085,1495.2968,0.191213,-404.36838,-404.357498,-404.356554,-404.404308,40.245,-2063.8689433831,-2076.5929433761,-2089.040839409,-1916.7946389811 -gdb_61391,CC(C)(O)CC(N)C#N,2.82482,0.92747,0.83949,5.9195,79.41,-0.2474,0.0322,0.2796,1463.0361,0.180401,-420.42014,-420.409356,-420.408412,-420.456086,39.848,-1947.7446378791,-1959.640953501,-1971.495853529,-1807.0590026061 -gdb_61392,CC(C)(O)CC(O)C#C,2.94746,0.92869,0.84911,3.8624,81.17,-0.2457,0.0443,0.29,1461.4827,0.178177,-424.194173,-424.183374,-424.18243,-424.230164,40.688,-1966.823421515,-1978.7109520111,-1990.565852039,-1826.526214313 -gdb_61393,CC(C)(O)CC(O)C#N,3.01046,0.93819,0.86097,6.676,75.85,-0.2811,0.0271,0.3082,1417.2077,0.167861,-440.302194,-440.291767,-440.290822,-440.337865,38.645,-1886.0033998601,-1897.235183451,-1908.496459965,-1751.8827637451 -gdb_61394,CC(CC(C)(C)C)C#C,2.27137,1.05409,0.87599,0.5787,94.53,-0.2556,0.0558,0.3114,1505.4627,0.224945,-352.337917,-352.32636,-352.325416,-352.374681,43.625,-2329.690540909,-2344.6578855771,-2358.884769625,-2163.6485219641 -gdb_61395,CC(CC(C)(C)C)C#N,2.29311,1.06196,0.88473,3.8756,89.29,-0.3048,0.0378,0.3425,1472.9298,0.214747,-368.447664,-368.436452,-368.435508,-368.484223,41.533,-2249.953599788,-2264.2482548081,-2277.882142851,-2090.1603154651 -gdb_61396,CC(CC(C)(C)O)C#C,2.7582,0.91801,0.82774,2.0685,88.32,-0.2537,0.0572,0.3108,1526.2893,0.201292,-388.267849,-388.256481,-388.255537,-388.304124,42.611,-2149.3890074481,-2162.6972183201,-2175.738110358,-1996.1550747021 -gdb_61397,CC(CC(C)(C)O)C#N,2.68203,0.94117,0.83633,5.025,82.93,-0.2805,0.043,0.3235,1487.9586,0.191012,-404.377823,-404.36677,-404.365825,-404.414191,40.516,-2069.79451087,-2082.4112068241,-2094.858475348,-1922.9963104281 -gdb_61398,CC(NC(C)(C)C)C#N,2.34067,1.09873,0.91393,4.4775,86.21,-0.2389,0.0368,0.2757,1422.2699,0.203015,-384.486254,-384.475155,-384.47421,-384.522208,41.239,-2125.565000754,-2139.041384038,-2152.081648567,-1971.769447453 -gdb_61399,CC(OC(C)(C)C)C#C,2.33768,1.1347,0.93791,1.0534,88.15,-0.2521,0.0439,0.296,1405.7767,0.200414,-388.261503,-388.25013,-388.249185,-388.297613,42.451,-2145.4068353341,-2158.711908661,-2171.75217319,-1992.069363603 -gdb_61400,CC(OC(C)(C)C)C#N,2.34814,1.14454,0.94635,3.8594,83.01,-0.2755,0.0258,0.3012,1374.7407,0.1901,-404.36973,-404.358699,-404.357754,-404.405691,40.428,-2064.7160805331,-2077.346581685,-2089.793850209,-1917.662483928 -gdb_61401,CC(C)(C)CC(O)C=O,3.04657,0.86372,0.81074,2.1608,83.44,-0.2724,-0.0367,0.2357,1544.0311,0.201692,-425.446799,-425.435814,-425.43487,-425.483286,40.599,-2125.0058902351,-2138.5538095451,-2151.594701583,-1971.6489657251 -gdb_61402,CC(C)(O)CC(O)C=O,3.21498,0.89332,0.85003,2.7828,76.46,-0.2547,-0.0455,0.2092,1455.4364,0.17886,-461.380895,-461.370541,-461.369597,-461.415987,38.822,-1947.3173042501,-1959.4834487421,-1971.3383487701,-1806.1999427851 -gdb_61403,CC(CC(C)(C)C)C=O,2.26621,1.02561,0.86657,2.6184,89.31,-0.2457,-0.0183,0.2274,1513.0739,0.224838,-389.517042,-389.505479,-389.504535,-389.55407,42.476,-2305.4172377711,-2320.3801898761,-2334.607073924,-2139.2848575301 -gdb_61404,CC(CC(C)(C)O)C=O,2.65845,0.89583,0.81002,3.4147,83.08,-0.2413,-0.0145,0.2268,1542.7919,0.20122,-425.446214,-425.434812,-425.433868,-425.48339,41.407,-2124.6387974701,-2137.9250455271,-2150.9659375651,-1971.7142266611 -gdb_61405,CC(OC(C)(C)C)C=O,2.41776,1.06236,0.91055,2.2823,82.85,-0.2385,-0.0242,0.2143,1430.1953,0.200239,-425.442325,-425.430924,-425.42998,-425.479072,41.388,-2122.1984149691,-2135.485290535,-2148.526182573,-1969.0046427991 -gdb_61406,CC(C)(C)CN(C)C=O,2.74223,0.96243,0.86823,3.8259,87.01,-0.2387,0.0285,0.2672,1486.2836,0.214748,-405.585171,-405.573907,-405.572963,-405.621851,41.008,-2199.564627088,-2213.8260241311,-2227.459912174,-2039.591247682 -gdb_61407,CC(C)(CN(C)C=O)O,2.77372,1.00926,0.90597,4.8868,80.09,-0.2339,0.0368,0.2707,1409.1432,0.190922,-441.514983,-441.503891,-441.502947,-441.551036,40.112,-2019.187792547,-2031.7793881411,-2044.227284174,-1871.935903098 -gdb_61408,CC(=O)C(O)CC(N)=O,3.11228,0.94889,0.76101,2.0236,69.89,-0.2419,-0.0398,0.202,1448.798,0.145286,-476.281394,-476.271377,-476.270433,-476.317411,35.715,-1736.6179798111,-1746.329309095,-1756.405221108,-1615.8293999101 -gdb_61409,CC(=O)CC(O)C(C)=O,2.66001,1.03477,0.84808,3.1188,72.45,-0.2529,-0.0306,0.2223,1399.6681,0.154559,-460.206958,-460.196354,-460.19541,-460.243905,36.893,-1838.5128912311,-1848.7450529851,-1859.413961003,-1711.930520733 -gdb_61410,CC(=O)CC(O)C(N)=O,2.80673,1.05953,0.83494,3.6914,69.17,-0.2558,-0.0346,0.2212,1373.561,0.145172,-476.285445,-476.275539,-476.274595,-476.32103,35.602,-1739.1600187701,-1748.941001553,-1759.016913566,-1618.100354981 -gdb_61411,CC(CC(C)=O)C(C)=O,3.10402,0.86466,0.75415,1.3462,79.69,-0.244,-0.013,0.231,1583.577,0.177669,-424.279335,-424.268148,-424.267204,-424.317176,38.706,-2020.2633429731,-2031.9073999771,-2043.762300005,-1881.1270274211 -gdb_61412,CC(CC(C)=O)C(N)=O,3.14111,0.86157,0.77375,1.1528,75.71,-0.2433,-0.0113,0.232,1535.3458,0.167143,-440.351406,-440.340087,-440.339143,-440.390158,38.561,-1916.8843727681,-1927.556418331,-1938.818322354,-1784.697091882 -gdb_61413,CC(CC(N)=[NH2+])C([O-])=O,2.68497,1.10168,0.8521,7.8331,73.46,-0.2378,0.0069,0.2447,1359.8484,0.158547,-456.405998,-456.396248,-456.395304,-456.44105,35.77,-1802.5371727521,-1813.3045996831,-1823.973507701,-1674.4054825331 -gdb_61414,CC(CC(N)=O)C(C)=O,3.18613,0.87043,0.76447,1.7109,76.01,-0.2411,-0.0093,0.2318,1533.5331,0.167536,-440.350942,-440.339947,-440.339003,-440.388557,38.345,-1916.593208592,-1927.468567071,-1938.730471094,-1783.692449973 -gdb_61415,CC(CC(N)=O)C(N)=O,3.22883,0.86267,0.79299,0.6067,72.13,-0.2413,0.0303,0.2716,1481.725,0.157042,-456.423133,-456.411938,-456.410993,-456.461654,38.193,-1813.2895394671,-1823.150215893,-1833.8184964021,-1687.3346779691 -gdb_61416,CC(CC([O-])=O)C(N)=[NH2+],2.53034,1.1385,0.88628,7.3482,73.38,-0.2391,0.0034,0.2424,1330.564,0.158911,-456.402498,-456.392787,-456.391843,-456.437568,35.681,-1800.3408912521,-1811.132791034,-1821.801699052,-1672.220496195 -gdb_61417,CC(NC(C)=[NH2+])C([O-])=O,2.99567,0.9753,0.8142,7.2145,75.39,-0.2407,0.0084,0.2491,1434.5441,0.15751,-456.402164,-456.391923,-456.390979,-456.437721,36.782,-1800.1313032461,-1810.5906232581,-1821.259531276,-1672.316505072 -gdb_61418,CC(NC(C)=O)C(C)=O,3.06716,0.94476,0.78894,2.0725,77.38,-0.2422,-0.0272,0.2151,1500.6926,0.167406,-440.352319,-440.341369,-440.340424,-440.389851,37.788,-1917.4572884851,-1928.360884869,-1939.622161383,-1784.504446619 -gdb_61419,CC(NC(C)=O)C(N)=O,2.57835,1.12109,0.90786,3.004,73.63,-0.2361,0.0127,0.2488,1343.1872,0.157837,-456.426195,-456.415771,-456.414827,-456.462561,36.927,-1815.2109720251,-1825.55545789,-1836.224365908,-1687.903828632 -gdb_61420,CC(NC(N)=[NH2+])C([O-])=O,3.02836,0.98188,0.81787,7.2725,71.9,-0.2368,0.0229,0.2598,1397.7658,0.147484,-472.459295,-472.44955,-472.448606,-472.494267,35.834,-1687.377348581,-1697.258732804,-1707.334644817,-1565.572831609 -gdb_61421,CC(NC(N)=O)C(C)=O,3.12931,0.95268,0.79466,1.8568,73.47,-0.2449,-0.025,0.2199,1458.6149,0.157055,-456.413812,-456.403291,-456.402347,-456.449903,37.482,-1807.440528078,-1817.72414557,-1828.393053588,-1679.96081971 -gdb_61422,CC(NC(N)=O)C(N)=O,2.58014,1.14288,0.92785,3.8703,69.66,-0.2314,0.0276,0.259,1294.6564,0.147724,-472.488055,-472.47816,-472.477216,-472.523062,36.345,-1705.424507421,-1715.211765294,-1725.287677307,-1583.641953264 -gdb_61423,CC(OC(C)=O)C(C)=O,2.93729,0.96321,0.85445,1.2693,73.12,-0.2497,-0.0194,0.2303,1439.5428,0.154284,-460.224954,-460.213934,-460.21299,-460.263398,36.867,-1849.8055431951,-1859.776661205,-1870.445569223,-1724.16255367 -gdb_61424,CC(OC(C)=O)C(N)=O,2.59443,1.16443,0.94038,2.5356,69.73,-0.2482,-0.0028,0.2454,1296.1581,0.144996,-476.303116,-476.292848,-476.291904,-476.339527,35.839,-1750.2487303091,-1759.802554834,-1769.878466847,-1629.707388954 -gdb_61425,CC(OC(N)=[NH2+])C([O-])=O,2.7368,1.20279,0.92308,6.405,66.92,-0.2499,0.0148,0.2647,1255.2373,0.134889,-492.340622,-492.331361,-492.330417,-492.374848,34.02,-1625.1799115191,-1634.476457354,-1643.959373362,-1509.644836966 -gdb_61426,CC(OC(N)=O)C(C)=O,2.45845,1.23964,1.03082,1.9542,69.09,-0.2419,-0.0119,0.23,1240.2255,0.144606,-476.292978,-476.282692,-476.281748,-476.328909,36.199,-1743.8870440671,-1753.42957343,-1763.505485443,-1623.044498392 -gdb_61427,CC(OC(N)=O)C(N)=O,3.02314,1.01429,0.86266,5.0956,65.67,-0.2473,0.0307,0.278,1341.0035,0.134382,-492.366859,-492.356722,-492.355778,-492.403192,35.832,-1641.643865152,-1650.390713103,-1659.873629111,-1527.4309520621 -gdb_61428,CC(=O)CN(C)C(=O)C,2.78145,1.06856,0.93594,3.2895,76.99,-0.2301,-0.0144,0.2157,1366.3262,0.16731,-440.338709,-440.327784,-440.326839,-440.376344,37.407,-1908.916890995,-1919.836175104,-1931.097451618,-1776.028682556 -gdb_61429,CC(=O)CN(C)C(=O)N,2.80821,1.09256,0.94612,3.4303,72.94,-0.2266,-0.0107,0.216,1322.7574,0.156785,-456.400859,-456.390176,-456.389232,-456.437956,37.034,-1799.3124040011,-1809.494365035,-1820.163273053,-1672.463969687 -gdb_61430,CC(=O)N(C)CC(=O)N,2.62689,1.20746,0.93678,3.067,73.46,-0.2317,0.0135,0.2452,1284.732,0.158352,-456.4133,-456.403088,-456.402144,-456.449108,36.095,-1807.11924347,-1817.596761243,-1828.265669261,-1679.461950055 -gdb_61431,CN(CC(=O)N)C(=O)N,2.71799,1.21229,0.94094,4.0722,69.56,-0.227,0.0288,0.2557,1248.5775,0.148123,-472.476644,-472.4668,-472.465856,-472.511906,35.422,-1698.2640022221,-1708.083263054,-1718.159175067,-1576.64146286 -gdb_61432,CN(CC([O-])=O)C(C)=[NH2+],2.72665,1.19782,0.92476,6.5248,74.52,-0.23,0.0066,0.2366,1287.4278,0.158561,-456.391607,-456.381825,-456.38088,-456.426992,34.711,-1793.5066907331,-1804.254037376,-1814.922317885,-1665.583961011 -gdb_61433,CN(CC([O-])=O)C(N)=[NH2+],2.8246,1.20291,0.93333,7.5986,70.81,-0.2275,0.028,0.2555,1248.4773,0.147731,-472.449725,-472.440212,-472.439268,-472.484553,34.452,-1681.3720874511,-1691.399053762,-1701.4749657751,-1559.477209183 -gdb_61434,NC(=[NH2+])C(O)CC([O-])=O,3.2867,0.9522,0.78235,6.788,66.59,-0.2548,0.0072,0.2621,1398.9251,0.135354,-492.330684,-492.321331,-492.320387,-492.365406,34.198,-1618.9437270771,-1628.182542084,-1637.665458092,-1503.719896988 -gdb_61435,NC(=[NH2+])CC(O)C([O-])=O,3.36865,0.98454,0.7956,14.6307,68.8,-0.1802,-0.0554,0.1248,1369.7102,0.134084,-492.30444,-492.295467,-492.294522,-492.3389,33.018,-1602.4753808811,-1611.952649308,-1621.434937807,-1487.087143434 -gdb_61436,NC(=O)CC(O)C(N)=O,2.89296,1.08314,0.83184,4.823,65.76,-0.2546,0.0077,0.2624,1328.0196,0.135407,-492.358862,-492.349308,-492.348364,-492.394063,34.815,-1636.6256756791,-1645.738361377,-1655.221277385,-1521.702422401 -gdb_61437,NC(CC(N)=[NH2+])C([O-])=O,3.1337,0.95739,0.78244,5.5568,69.81,-0.2419,0.0122,0.2541,1419.3407,0.148523,-472.447926,-472.438384,-472.43744,-472.483372,34.815,-1680.24319876,-1690.25196731,-1700.327879323,-1558.736121054 -gdb_61438,NC(CC(N)=O)C(N)=O,2.63937,1.09372,0.87498,4.0336,69.14,-0.2343,0.0132,0.2475,1329.5307,0.147836,-472.473449,-472.463351,-472.462407,-472.509302,36.394,-1696.2591109671,-1705.918984513,-1715.994896526,-1575.007429424 -gdb_61439,NC(=O)CC([NH3+])C([O-])=O,3.21806,0.94491,0.77325,4.1093,65.21,-0.2472,0.0067,0.2539,1409.0436,0.136335,-492.353202,-492.343728,-492.342783,-492.38865,33.881,-1633.0739747391,-1642.236861157,-1651.719149656,-1518.305716184 -gdb_61440,NC(CC([O-])=O)C(N)=[NH2+],3.19804,0.96093,0.79012,14.8144,79.12,-0.1732,-0.0481,0.1251,1402.4412,0.146677,-472.41025,-472.400888,-472.399944,-472.445002,34.949,-1656.6011696761,-1666.722889846,-1676.798801859,-1534.658600724 -gdb_61441,NC(=O)C([NH3+])CC([O-])=O,3.19415,0.93347,0.78205,5.3923,65.76,-0.2507,0.0034,0.2541,1404.7973,0.13612,-492.353844,-492.344369,-492.343425,-492.388943,33.97,-1633.476835517,-1642.639094426,-1652.122010434,-1518.489576321 -gdb_61442,CC(=O)CC(O)C1CC1,3.3847,0.8551,0.7632,3.7068,79.9,-0.236,-0.0063,0.2297,1560.901,0.179629,-424.232321,-424.221895,-424.220951,-424.268861,37.354,-1990.7616348471,-2002.8832262,-2014.738126228,-1850.8089300861 -gdb_61443,CC(=O)CC(O)C1CN1,4.22198,0.8333,0.75095,3.2774,76.15,-0.2373,-0.0316,0.2057,1543.9054,0.169479,-440.280322,-440.270604,-440.26966,-440.315722,35.24,-1872.2785230121,-1883.9552104841,-1895.217114507,-1737.987831958 -gdb_61444,CC(=O)CC(O)C1CO1,3.22067,0.92106,0.82622,1.4271,71.92,-0.2493,-0.0187,0.2306,1448.5037,0.156263,-460.159223,-460.149407,-460.148463,-460.195052,34.99,-1808.5587491161,-1819.285387962,-1829.95429598,-1681.274823556 -gdb_61445,CC(CC(C)=O)C1CC1,3.16386,0.82481,0.75249,2.5207,86.43,-0.2414,-0.0081,0.2333,1638.5765,0.202899,-388.308608,-388.297925,-388.296981,-388.34525,38.635,-2174.965646779,-2188.7037013161,-2201.744593354,-2021.9620098361 -gdb_61446,CC(CC(C)=O)C1CO1,3.09765,0.85437,0.76254,2.0974,79.36,-0.2453,-0.0111,0.2341,1572.6698,0.178984,-424.23165,-424.221172,-424.220228,-424.268371,36.892,-1990.3405763081,-2002.4295371931,-2014.2844372211,-1850.5014506761 -gdb_61447,CC(CC(C)=O)N1CC1,2.47248,1.06511,0.91268,3.1478,83.16,-0.2321,-0.0023,0.2298,1412.5271,0.191508,-404.338555,-404.328164,-404.32722,-404.37512,37.506,-2045.1534874581,-2058.1855943701,-2070.633490403,-1898.478906289 -gdb_61448,CC(CC(N)=O)C1CC1,3.28622,0.82328,0.76999,3.3895,82.86,-0.2434,0.0352,0.2786,1585.4117,0.192749,-404.380013,-404.369425,-404.368481,-404.416831,38.276,-2071.16875558,-2084.077243219,-2096.525139252,-1924.6529341881 -gdb_61449,CC(CC(N)=O)C1CO1,3.20774,0.85549,0.77396,2.6995,75.73,-0.2477,0.0309,0.2786,1523.9857,0.168963,-440.302899,-440.292676,-440.291732,-440.339242,36.461,-1886.4457937051,-1897.805589132,-1909.0674931551,-1752.7468436381 -gdb_61450,CC(CC(N)=O)N1CC1,2.89063,1.02435,0.83403,4.7962,80.15,-0.2279,0.0466,0.2745,1420.79,0.182023,-420.413977,-420.404143,-420.403199,-420.449586,36.442,-1943.877299912,-1956.369749084,-1968.224649112,-1802.9801941061 -gdb_61451,CC(CC([O-])=O)C1C[NH2+]1,3.9542,0.80538,0.74832,18.4383,88.22,-0.1484,-0.0325,0.1159,1534.6953,0.168641,-440.214131,-440.204251,-440.203307,-440.249794,36.059,-1830.7430747931,-1842.318105807,-1853.58000983,-1696.6174186061 -gdb_61452,CC(NC(C)=O)C1CC1,3.47375,0.84966,0.76988,3.4755,83.95,-0.2359,0.0388,0.2747,1580.2286,0.192698,-404.377282,-404.366656,-404.365712,-404.414793,37.909,-2069.455028501,-2082.339670798,-2094.787566831,-1923.374070846 -gdb_61453,CC(NC(C)=O)C1CN1,2.44829,1.15253,0.8847,3.957,80.07,-0.2318,0.027,0.2588,1393.9439,0.181632,-420.421709,-420.41136,-420.410415,-420.457946,36.901,-1948.7291995001,-1960.898481537,-1972.752754056,-1808.226169346 -gdb_61454,CC(NC(C)=O)C1CO1,2.5439,1.06549,0.88807,2.0574,76.56,-0.243,0.0337,0.2767,1391.2596,0.168796,-440.303438,-440.293176,-440.292231,-440.340525,35.929,-1886.7840210561,-1898.1193436321,-1909.380620146,-1753.551937685 -gdb_61455,CC(NC(N)=O)C1CC1,3.04537,0.89928,0.8077,3.4912,79.88,-0.24,0.0611,0.3011,1510.5298,0.182218,-420.440605,-420.430436,-420.429492,-420.476696,37.437,-1960.586609564,-1972.868843221,-1984.723743249,-1819.991963096 -gdb_61456,CC(NC(N)=O)C1CN1,2.99314,0.91999,0.8227,2.1096,76.33,-0.2467,0.0559,0.3026,1468.1741,0.171174,-436.48077,-436.470768,-436.469824,-436.516908,36.381,-1837.186337205,-1848.684184612,-1859.946088635,-1702.998557627 -gdb_61457,CC(NC(N)=O)C1CO1,2.74551,1.05075,0.879,2.4415,72.58,-0.2458,0.0566,0.3024,1360.9281,0.15866,-456.36502,-456.355326,-456.354382,-456.400208,35.374,-1776.82310895,-1787.625676385,-1798.294584403,-1648.776759955 -gdb_61458,CC(OC(C)=O)C1CC1,2.93127,0.95335,0.84228,1.9797,79.8,-0.2629,0.0214,0.2843,1480.2899,0.179924,-424.261379,-424.251017,-424.250073,-424.298172,36.646,-2008.995791369,-2021.1575432981,-2033.012443326,-1869.2018463851 -gdb_61459,CC(OC(C)=O)C1CN1,2.63827,1.10938,0.90999,1.0836,75.66,-0.2451,0.0086,0.2537,1356.0111,0.16907,-440.300512,-440.290402,-440.289458,-440.336937,35.474,-1884.9479297221,-1896.378633666,-1907.6405376891,-1751.300435393 -gdb_61460,CC(OC(C)=O)C1CO1,2.7882,1.08119,0.89425,1.1638,72.38,-0.2684,0.0126,0.281,1351.7072,0.156099,-460.180775,-460.170757,-460.169813,-460.21705,34.746,-1822.0828230841,-1832.682705112,-1843.35161313,-1695.078766538 -gdb_61461,CC(OC(N)=O)C1CC1,3.01794,0.95597,0.84928,2.3926,76.01,-0.2633,0.0607,0.3239,1440.0092,0.169794,-440.32566,-440.315742,-440.314798,-440.361333,36.188,-1900.7285260541,-1912.279711726,-1923.541615749,-1766.609144957 -gdb_61462,CC(OC(N)=O)C1CN1,2.72788,1.10859,0.91778,2.1283,71.9,-0.2436,0.05,0.2936,1319.9422,0.158934,-456.364812,-456.355123,-456.354178,-456.400047,35.073,-1776.692587078,-1787.498292058,-1798.166572567,-1648.675731006 -gdb_61463,CC(OC(N)=O)C1CO1,2.84527,1.08226,0.90848,1.8618,68.59,-0.2659,0.0552,0.3211,1313.2969,0.145707,-476.245464,-476.235693,-476.234749,-476.281311,34.485,-1714.0715814411,-1723.9372779391,-1734.0131899521,-1593.17632501 -gdb_61464,C[NH+](CC([O-])=O)C1CC1,3.15388,0.9426,0.87749,5.1239,76,-0.2454,0.0213,0.2667,1401.4374,0.170192,-440.294407,-440.285035,-440.28409,-440.329222,34.47,-1881.116987277,-1893.010792863,-1904.272069377,-1746.459203458 -gdb_61465,NC(=O)CC(O)C1CC1,3.3648,0.86917,0.7356,3.8737,76.05,-0.2334,0.0374,0.2708,1542.831,0.170128,-440.307372,-440.29753,-440.296586,-440.343034,36.276,-1889.252641462,-1900.851517818,-1912.113421841,-1755.126357766 -gdb_61466,NC(=O)CC(O)C1CN1,4.34261,0.84637,0.76209,4.7101,72.7,-0.2349,0.0116,0.2465,1487.8092,0.159631,-456.35366,-456.344235,-456.343291,-456.388658,34.565,-1769.69460671,-1780.6659740661,-1791.334882084,-1641.5290310051 -gdb_61467,NC(=O)CC(O)C1CO1,4.27262,0.8405,0.75642,3.6657,68.8,-0.2377,0.0358,0.2736,1471.3597,0.147037,-476.232252,-476.223085,-476.222141,-476.266962,33.747,-1705.7809325331,-1716.025644467,-1726.10155648,-1584.172198369 -gdb_61468,[NH3+]C(CC([O-])=O)C1CC1,3.97732,0.83132,0.74338,6.4493,75.68,-0.2452,0.0321,0.2773,1530.4397,0.17176,-440.308122,-440.299016,-440.298072,-440.342558,34.23,-1889.7232732121,-1901.7839961921,-1913.0459002151,-1754.8276634821 -gdb_61469,[NH3+]C(CC([O-])=O)C1CN1,3.37492,0.87999,0.74452,5.9918,72.36,-0.2505,0.0256,0.2761,1496.7271,0.160224,-456.349089,-456.340006,-456.339062,-456.3837,33.431,-1766.8262630711,-1778.0122385051,-1788.6811465231,-1638.417841383 -gdb_61470,[NH3+]C(CC([O-])=O)C1CO1,3.37911,0.88616,0.74591,7.0753,68.93,-0.2501,0.0259,0.276,1474.8544,0.147377,-476.230494,-476.221468,-476.220524,-476.265147,32.753,-1704.6777717111,-1715.0109624141,-1725.0868744271,-1583.0332695341 -gdb_61471,CC(CC(C)C#C)C#C,2.52325,0.887,0.81957,0.7685,90.71,-0.254,0.0482,0.3021,1543.863,0.178518,-349.897041,-349.886118,-349.885174,-349.9333,40.105,-2053.722122853,-2065.5330972511,-2077.387997279,-1914.105135407 -gdb_61472,CC(CC(C)C#N)C#C,2.57514,0.88938,0.81931,3.6679,85.41,-0.2673,0.0304,0.2976,1516.9181,0.168327,-366.005333,-365.994754,-365.99381,-366.041417,38,-1973.0721561371,-1984.2098133781,-1995.471717401,-1839.7227285831 -gdb_61473,CC(CC(C)C#N)C#N,2.57887,0.89753,0.82181,4.4306,80.07,-0.3218,0.0156,0.3374,1483.1292,0.158125,-382.113028,-382.102816,-382.101871,-382.148895,35.908,-1892.047566548,-1902.5263393391,-1913.194619848,-1764.9393435081 -gdb_61474,CC(CC(N)C#N)C#C,2.56018,0.88935,0.82605,2.8922,82.28,-0.267,0.027,0.294,1491.6916,0.157567,-382.050106,-382.039697,-382.038752,-382.08588,37.479,-1852.5634452501,-1862.918598768,-1873.586879277,-1725.396863873 -gdb_61475,CC(CC(N)C#N)C#N,2.62927,0.88905,0.8277,4.081,77,-0.2828,0.0142,0.2969,1463.8707,0.147352,-398.157748,-398.147694,-398.14675,-398.193368,35.4,-1771.5055976841,-1781.1943366441,-1791.270248657,-1650.6197538881 -gdb_61476,CC(CC(O)C#C)C#C,2.64276,0.88477,0.81983,1.6724,83.83,-0.2585,0.0308,0.2893,1503.7197,0.154941,-385.820574,-385.809925,-385.808981,-385.856443,38.817,-1869.4051593011,-1879.6103381681,-1890.279246186,-1742.6583814451 -gdb_61477,CC(CC(O)C#C)C#N,2.71045,0.88291,0.82067,4.8432,78.59,-0.2766,0.0191,0.2957,1477.6309,0.144693,-401.928992,-401.91868,-401.917736,-401.964747,36.728,-1788.8342587191,-1798.361727866,-1808.437639879,-1668.393318804 -gdb_61478,CC(CC(O)C#N)C#C,2.62706,0.89146,0.82419,3.4089,78.6,-0.2747,0.0101,0.2849,1470.9912,0.144629,-401.926853,-401.91658,-401.915635,-401.962537,36.728,-1787.4920169681,-1797.043958966,-1807.11924347,-1667.006523914 -gdb_61479,CC(CC(O)C#N)C#N,2.69549,0.88937,0.82449,4.6908,73.38,-0.3151,-0.0023,0.3128,1445.6793,0.13437,-418.033592,-418.023664,-418.02272,-418.069129,34.673,-1705.8675287751,-1714.746781125,-1724.229697133,-1591.667165865 -gdb_61480,CC(NC(C)C#N)C#C,2.50068,0.92575,0.86496,4.4682,82.47,-0.2487,0.0198,0.2685,1457.1471,0.156672,-382.039689,-382.029274,-382.02833,-382.075645,37.446,-1846.026683997,-1856.378072461,-1867.046980479,-1718.9743092581 -gdb_61481,CC(NC(C)C#N)C#N,2.55168,0.92349,0.86534,5.1363,77.22,-0.2685,0.0023,0.2708,1432.7259,0.146235,-398.145524,-398.135414,-398.134469,-398.181388,35.522,-1763.8349276681,-1773.4885261241,-1783.563810628,-1643.1021960681 -gdb_61482,CC(OC(C)C#C)C#C,2.40631,0.9732,0.89881,1.2153,84.34,-0.258,0.0245,0.2825,1436.044,0.154032,-385.811934,-385.80124,-385.800296,-385.848265,38.651,-1863.9834815411,-1874.160422503,-1884.829330521,-1737.526612843 -gdb_61483,CC(OC(C)C#N)C#C,2.13617,1.32562,0.88408,3.8008,78.26,-0.2754,0.0111,0.2865,1328.2804,0.143689,-401.919248,-401.908906,-401.907962,-401.955367,36.576,-1782.719811023,-1792.2284549,-1802.304366913,-1662.5072843841 -gdb_61484,CC(OC(C)C#N)C#N,2.47357,0.96685,0.91164,4.8908,74.03,-0.3081,-0.0118,0.2962,1380.132,0.133322,-418.02321,-418.0132,-418.012256,-418.059207,34.643,-1699.3527303371,-1708.180526949,-1717.663442957,-1585.4410215671 -gdb_61485,NC(CC(N)C#N)C#N,2.66229,0.9104,0.82259,4.573,73.18,-0.2693,0.0016,0.2709,1425.1052,0.136047,-414.191445,-414.181442,-414.180498,-414.227105,35.226,-1644.046597113,-1652.878158779,-1662.361074787,-1529.563227644 -gdb_61486,NC(CC(O)C#C)C#N,3.27256,0.8569,0.70428,1.5692,75.94,-0.2611,0.0106,0.2717,1522.3568,0.13468,-417.971897,-417.962206,-417.961262,-418.006806,35.228,-1667.1533610201,-1676.181333003,-1685.664249011,-1552.558922458 -gdb_61487,NC(CC(O)C#N)C#N,3.31822,0.85578,0.70543,4.6847,70.68,-0.2914,-0.003,0.2885,1492.2298,0.12432,-434.077656,-434.068327,-434.067383,-434.112414,33.152,-1584.913914007,-1593.279863995,-1602.169783998,-1476.602095553 -gdb_61488,OC(CC(O)C#C)C#C,3.33598,0.85916,0.7099,2.7355,77.14,-0.2539,0.0147,0.2687,1524.9894,0.131965,-421.742793,-421.732806,-421.731862,-421.777855,36.77,-1684.2636489231,-1693.106505751,-1702.589421759,-1570.125409404 -gdb_61489,OC(CC(O)C#N)C#C,3.37894,0.85882,0.7114,5.4087,71.96,-0.2836,0.0016,0.2853,1494.2383,0.121634,-437.849451,-437.839831,-437.838887,-437.884342,34.691,-1602.5883325011,-1610.772304879,-1619.662224882,-1494.72016291 -gdb_61490,OC(CC(O)C#N)C#N,2.95355,1.00408,0.91907,2.577,65.75,-0.3129,-0.0181,0.2948,1267.5018,0.111578,-453.952893,-453.943661,-453.942717,-453.987491,32.62,-1518.8949471351,-1526.433212752,-1534.73013675,-1417.220291374 -gdb_61491,CC(CC(C)C#C)C=O,2.35479,0.87731,0.82187,2.8902,85.32,-0.246,-0.0197,0.2263,1548.7538,0.1784,-387.074245,-387.063246,-387.062302,-387.111522,38.938,-2028.2433749261,-2040.0060311311,-2051.860931159,-1889.0091679701 -gdb_61492,CC(CC(C)C#N)C=O,2.40655,0.87398,0.82244,5.034,80.15,-0.2561,-0.0298,0.2262,1524.3846,0.16802,-403.182017,-403.171322,-403.170378,-403.219267,36.934,-1947.26710353,-1958.331342218,-1969.593246241,-1814.3933277981 -gdb_61493,CC(CC(O)C#C)C=O,3.12993,0.76417,0.74868,3.1504,78.67,-0.25,-0.0217,0.2282,1594.8002,0.15466,-422.996982,-422.986248,-422.985304,-423.033897,37.671,-1843.4269142101,-1853.578127303,-1864.247035321,-1717.0804870961 -gdb_61494,CC(CC(O)C#N)C=O,2.60892,0.91832,0.85255,5.0661,73.15,-0.2668,-0.0372,0.2296,1431.9939,0.144661,-439.105994,-439.09581,-439.094866,-439.141893,35.488,-1763.2287539741,-1772.835916764,-1782.9118287771,-1642.622151683 -gdb_61495,CC(CC(O)C=O)C#C,2.90608,0.8566,0.77486,2.0576,79.1,-0.2661,-0.0381,0.228,1525.5877,0.155335,-423.005413,-422.995118,-422.994174,-423.041222,37.027,-1848.717442589,-1859.144132133,-1869.813040151,-1721.676990521 -gdb_61496,CC(CC(O)C=O)C#N,2.97235,0.85632,0.7776,3.393,73.64,-0.2852,-0.049,0.2362,1497.2279,0.145073,-439.113584,-439.103627,-439.102683,-439.149269,34.963,-1767.9915472841,-1777.7411546171,-1787.8170666301,-1647.250658067 -gdb_61497,CC(CN(C)C=O)C#C,3.37012,0.80652,0.74812,3.3043,83.47,-0.2438,0.0208,0.2646,1569.4001,0.168296,-403.1403,-403.129696,-403.128751,-403.176576,37.502,-1921.0893105771,-1932.2106525841,-1943.471929098,-1787.604341079 -gdb_61498,CC(CN(C)C=O)C#N,3.37838,0.80676,0.74725,2.1165,78.16,-0.2591,0.0069,0.266,1540.5924,0.157928,-419.247323,-419.237031,-419.236087,-419.283539,35.509,-1839.64303494,-1850.0709795021,-1860.73988752,-1712.4977888691 -gdb_61499,CC(NC(C)C#N)C=O,3.15849,0.81809,0.6845,3.6886,77.51,-0.2463,-0.0344,0.2119,1605.0873,0.156259,-419.217717,-419.207157,-419.206213,-419.254781,36.611,-1821.065003486,-1831.324775636,-1841.993683654,-1694.451885047 -gdb_61500,CC(OC(C)C#C)C=O,2.64129,0.91505,0.83257,2.8607,78.57,-0.2536,-0.0268,0.2268,1475.067,0.153888,-422.994537,-422.983843,-422.982898,-423.031278,37.516,-1841.8926547051,-1852.068968158,-1862.737248667,-1715.437041025 -gdb_61501,CC(OC(C)C#N)C=O,2.69696,0.91135,0.83388,3.4977,73.46,-0.2657,-0.039,0.2267,1450.7162,0.143461,-439.100222,-439.089835,-439.088891,-439.136844,35.588,-1759.606772026,-1769.086550489,-1779.162462502,-1639.4538587421 -gdb_61502,CN(CC(N)C#N)C=O,3.66511,0.80914,0.76004,1.6728,74.87,-0.2597,0.0052,0.2649,1497.5065,0.147015,-435.289958,-435.279844,-435.2789,-435.325899,35.005,-1717.792709811,-1727.4431707221,-1737.519082735,-1596.852272732 -gdb_61503,CN(CC(O)C#C)C=O,3.71418,0.83447,0.76504,4.4037,76.81,-0.2412,0.017,0.2582,1492.1533,0.144499,-439.064024,-439.053601,-439.052656,-439.10041,36.245,-1736.8922012441,-1746.349389383,-1756.424673887,-1616.591195836 -gdb_61504,CN(CC(O)C#N)C=O,3.7237,0.83021,0.76292,1.415,71.7,-0.2585,-0.0046,0.2539,1467.4771,0.134055,-455.16826,-455.158186,-455.157242,-455.204514,34.272,-1653.697058024,-1662.484066551,-1671.966982559,-1539.690595395 -gdb_61505,OC(CC(O)C#C)C=O,3.88313,0.80807,0.70563,2.9744,72.55,-0.2577,-0.0529,0.2049,1530.812,0.132261,-458.927429,-458.917773,-458.916829,-458.962413,35.094,-1663.4485478841,-1672.498482682,-1681.98139869,-1549.005338991 -gdb_61506,OC(CC(O)C#N)C=O,3.93077,0.80784,0.70642,4.6828,67.05,-0.2883,-0.0653,0.2231,1499.8663,0.121905,-475.033761,-475.024468,-475.023524,-475.068557,33.038,-1581.5686635281,-1589.95720384,-1598.8471238431,-1473.38485691 -gdb_61507,CC(CC(C)C=O)C=O,2.18204,0.92521,0.8533,1.9193,79.7,-0.2525,-0.0283,0.2242,1508.0435,0.178125,-424.25418,-424.243188,-424.242244,-424.29257,37.757,-2004.4783540781,-2016.2447753371,-2028.0996753651,-1865.6865409671 -gdb_61508,CC(CC(O)C=O)C=O,3.46414,0.77037,0.72562,1.7162,73.57,-0.2513,-0.0497,0.2016,1584.0748,0.155131,-460.181182,-460.170779,-460.169834,-460.218365,35.872,-1822.3382192471,-1832.69651031,-1843.364790819,-1695.903940873 -gdb_61509,CC(CN(C)C=O)C=O,2.9995,0.83182,0.76812,3.1357,77.49,-0.2419,-0.0352,0.2067,1541.6532,0.167982,-440.318902,-440.308257,-440.307312,-440.356083,36.367,-1896.487820232,-1907.5828068611,-1918.844083375,-1763.314722707 -gdb_61510,CC(NC(C)C=O)C=O,3.53677,0.75473,0.6442,1.5224,77.4,-0.2402,-0.0376,0.2026,1690.701,0.166391,-440.292503,-440.281551,-440.280607,-440.3309,37.459,-1879.9222101411,-1890.824551507,-1902.08645553,-1747.51216356 -gdb_61511,CC(OC(C)C=O)C=O,3.54068,0.78584,0.67131,1.4638,73.42,-0.258,-0.0418,0.2162,1627.1871,0.153372,-460.171572,-460.160783,-460.159839,-460.209295,36.568,-1816.3078577571,-1826.4239303461,-1837.092838364,-1690.2124342431 -gdb_61512,CN(CC(O)C=O)C=O,3.74236,0.82135,0.74719,4.4916,72.11,-0.2442,-0.0537,0.1905,1502.5303,0.144885,-476.246773,-476.236746,-476.235801,-476.282935,34.519,-1714.8929907221,-1724.598044916,-1734.67332942,-1594.195399626 -gdb_61513,OC(CC(O)C=O)C=O,2.94936,0.86713,0.71155,1.661,66.73,-0.2791,-0.0566,0.2225,1510.0434,0.131769,-496.103016,-496.093204,-496.09226,-496.139139,34.185,-1636.9551179041,-1645.906533789,-1655.389449797,-1522.97061809 -gdb_61514,CC(CC1(C)CC1)C#C,2.99777,0.9148,0.81679,0.7358,91.98,-0.2535,0.058,0.3116,1524.5476,0.203258,-351.115106,-351.1046,-351.103656,-351.150764,39.769,-2190.2172530241,-2204.0670041631,-2217.107896201,-2036.852170897 -gdb_61515,CC(CC1(C)CC1)C#N,2.77067,0.97403,0.7973,4.2082,86.62,-0.2792,0.0391,0.3182,1497.1291,0.193071,-367.22478,-367.214652,-367.213707,-367.26028,37.614,-2110.4345037461,-2123.6322730341,-2136.079541558,-1963.3476491641 -gdb_61516,CC(CC1(C)CN1)C#N,2.4118,1.14773,0.94334,4.6111,82.59,-0.245,0.0317,0.2767,1352.9591,0.181618,-383.269689,-383.25965,-383.258705,-383.305064,36.783,-1990.0111340831,-2002.3755714191,-2014.229843938,-1849.2232148431 -gdb_61517,CC(CC1(C)CO1)C#C,2.41653,1.13082,0.97781,2.1545,83.95,-0.2537,0.0548,0.3085,1347.087,0.178965,-387.043404,-387.033088,-387.032143,-387.078865,38.183,-2008.8903698571,-2021.0816147091,-2032.935887228,-1868.5166065571 -gdb_61518,CC(CC1(C)CO1)C#N,2.53212,1.09712,0.93309,3.22,78.89,-0.2739,0.035,0.3089,1354.8821,0.168941,-403.154305,-403.144386,-403.143442,-403.189413,36.058,-1929.8775741221,-1941.4287597941,-1952.690663817,-1795.6596741121 -gdb_61519,CC(CC1(O)CC1)C#C,3.27076,0.88156,0.84778,1.3436,84.81,-0.2548,0.0451,0.2999,1471.34,0.179291,-387.042856,-387.03258,-387.031636,-387.078107,38.732,-2008.546494925,-2020.7628401371,-2032.617740165,-1868.040954735 -gdb_61520,CC(CC1(O)CC1)C#N,3.28978,0.89088,0.8572,5.3574,79.53,-0.2541,0.0413,0.2953,1433.4494,0.168741,-403.151001,-403.14088,-403.139936,-403.18645,36.893,-1927.8042843861,-1939.22871324,-1950.490617263,-1793.800364945 -gdb_61521,CC(NC1(C)CC1)C#N,2.73489,1.04167,0.83508,4.6409,83.58,-0.2384,0.0352,0.2736,1432.3487,0.18102,-383.264276,-383.254159,-383.253215,-383.299852,37.502,-1986.614427866,-1998.9299195001,-2010.784819528,-1845.952637935 -gdb_61522,CC(OC1(C)CC1)C#C,2.37287,1.21055,1.02522,0.9042,84.45,-0.2452,0.0399,0.2852,1305.6992,0.178602,-387.037143,-387.026887,-387.025943,-387.072556,38.479,-2004.9615360081,-2017.1904314,-2029.045331428,-1864.557652276 -gdb_61523,CC(OC1(C)CC1)C#N,2.40973,1.22098,1.0076,3.318,79.62,-0.2651,0.0216,0.2867,1288.1379,0.16822,-403.14508,-403.1351,-403.134156,-403.180875,36.501,-1924.0888035971,-1935.6017112201,-1946.863615243,-1790.30200227 -gdb_61524,CC1(CC(N)C#N)CC1,3.17022,0.88394,0.85964,4.8558,82.96,-0.2565,0.0243,0.2808,1456.8598,0.181987,-383.267523,-383.257471,-383.256527,-383.302667,37.291,-1988.651949589,-2001.0082293081,-2012.863129336,-1847.71907577 -gdb_61525,CC1(CC(N)C#N)CN1,3.21827,0.88315,0.85438,5.4654,79.35,-0.2588,0.0216,0.2804,1438.7018,0.170807,-399.308853,-399.298984,-399.29804,-399.343866,36.323,-1865.982725215,-1877.5646588281,-1888.826562851,-1731.345021684 -gdb_61526,CC1(CC(N)C#N)CO1,2.54714,1.10013,0.93901,4.1306,75.27,-0.2615,0.0204,0.2819,1325.2592,0.158023,-419.192975,-419.18318,-419.182236,-419.227965,35.643,-1805.539175808,-1816.278992343,-1826.947900361,-1677.624603703 -gdb_61527,CC1(CC(O)C#C)CC1,3.25023,0.88479,0.87017,1.1835,84.94,-0.2557,0.0326,0.2883,1461.3112,0.179387,-387.040617,-387.030262,-387.029318,-387.076474,38.586,-2007.141502274,-2019.308274275,-2031.163174303,-1867.0162325381 -gdb_61528,CC1(CC(O)C#C)CN1,3.32201,0.95556,0.84302,4.0436,81.56,-0.2437,0.0495,0.2932,1422.7845,0.169084,-403.087089,-403.077459,-403.076514,-403.121582,36.625,-1887.6989291781,-1899.431464951,-1910.692741465,-1753.095111133 -gdb_61529,CC1(CC(O)C#C)CO1,3.21442,0.96179,0.83051,2.781,77.91,-0.262,0.03,0.292,1414.2312,0.155651,-422.967527,-422.957547,-422.956602,-423.002654,36.81,-1824.9436366151,-1835.567991494,-1846.236272003,-1697.475223409 -gdb_61530,CC1(CC(O)C#N)CC1,3.26355,0.88599,0.86927,3.6555,79.7,-0.2796,0.0121,0.2918,1432.6924,0.169253,-403.147333,-403.137407,-403.136463,-403.182619,36.465,-1925.5025813741,-1937.049374483,-1948.311278506,-1791.396377966 -gdb_61531,CC1(CC(O)C#N)CN1,3.34128,0.96066,0.84486,6.9271,76.33,-0.272,0.0293,0.3014,1390.6321,0.158714,-419.195048,-419.185769,-419.184825,-419.22943,34.536,-1806.8400019651,-1817.903613144,-1828.572521162,-1678.543904388 -gdb_61532,CC1(CC(O)C#N)CO1,3.20833,0.96628,0.83454,4.0163,72.71,-0.2789,0.0091,0.288,1382.5827,0.145317,-439.073686,-439.06408,-439.063135,-439.108592,34.759,-1742.9551932021,-1752.925056194,-1763.000340698,-1621.725474474 -gdb_61533,NC(CC1(O)CC1)C#N,3.4987,0.91774,0.85249,2.4066,76.55,-0.2592,0.0165,0.2757,1393.8469,0.15929,-419.197354,-419.187989,-419.187044,-419.231697,35.209,-1808.2870377191,-1819.296683124,-1829.964963633,-1679.966467291 -gdb_61534,OC(CC1(O)CC1)C#C,3.51455,0.9296,0.86328,2.1451,77.75,-0.2529,0.0217,0.2746,1393.179,0.156481,-422.967752,-422.95805,-422.957105,-423.00235,36.755,-1825.0848261401,-1835.8836285211,-1846.55190903,-1697.284460673 -gdb_61535,OC(CC1(O)CC1)C#N,3.53595,0.92332,0.86427,3.0015,72.62,-0.2707,0.0017,0.2725,1367.7984,0.146024,-439.07367,-439.064282,-439.063338,-439.108164,34.823,-1742.9451530581,-1753.051813012,-1763.127725025,-1621.456900622 -gdb_61536,CC(CC1(C)CC1)C=O,2.8063,0.91271,0.79687,2.794,86.67,-0.2435,-0.0184,0.2251,1537.308,0.203015,-388.292913,-388.282316,-388.281372,-388.329647,38.654,-2165.1168930241,-2178.9089133351,-2191.949805373,-2012.1709869091 -gdb_61537,CC(CC1(C)CO1)C=O,2.37387,1.13572,0.99122,3.959,79.02,-0.2423,-0.0143,0.2281,1332.4235,0.178887,-424.223503,-424.213145,-424.2122,-424.25994,37.052,-1985.2282604851,-1997.3925224501,-2009.246794969,-1845.210922297 -gdb_61538,CC(CC1(O)CC1)C=O,3.15548,0.86354,0.81735,3.121,79.7,-0.2481,-0.0221,0.226,1494.2835,0.17911,-424.220456,-424.210085,-424.209141,-424.256799,37.598,-1983.3162405621,-1995.47234491,-2007.327244938,-1843.239916528 -gdb_61539,CC(OC1(C)CC1)C=O,2.97797,1.00459,0.83218,2.839,79.72,-0.2454,-0.0278,0.2177,1436.6655,0.178172,-424.217476,-424.207123,-424.206179,-424.253654,37.49,-1981.446263742,-1993.6136632521,-2005.46856328,-1841.2664007231 -gdb_61540,CC1(CC(O)C=O)CC1,3.44155,0.86763,0.82963,2.1758,80.33,-0.2598,-0.0367,0.2231,1479.6936,0.179953,-424.225596,-424.215693,-424.214749,-424.260943,36.7,-1986.5416368221,-1998.991415382,-2010.84631541,-1845.840313824 -gdb_61541,CC1(CC(O)C=O)CN1,2.9047,1.00414,0.85412,4.2292,75.88,-0.2442,-0.0202,0.224,1398.962,0.168836,-440.270608,-440.260948,-440.260004,-440.305676,35.527,-1866.1829005861,-1877.89598358,-1889.157887603,-1731.683876544 -gdb_61542,CC1(CC(O)C=O)CO1,3.58639,0.90692,0.80191,2.3862,73.08,-0.2687,-0.0401,0.2286,1434.8772,0.155928,-460.152791,-460.143105,-460.142161,-460.188019,35.084,-1804.5226112281,-1815.330826244,-1825.999734262,-1676.861552759 -gdb_61543,CC1(CC1)CN(C)C=O,2.85509,1.00178,0.87266,3.8451,83.96,-0.2385,0.0299,0.2684,1428.3105,0.192952,-404.363166,-404.352971,-404.352027,-404.398879,37.168,-2060.597111457,-2073.7522101331,-2086.200106166,-1913.3878926201 -gdb_61544,CN(CC1(C)CN1)C=O,3.4155,0.93953,0.86961,3.6118,80.81,-0.2465,0.0262,0.2726,1408.2315,0.181716,-420.407202,-420.397208,-420.396264,-420.442497,36.198,-1939.625926437,-1952.017974169,-1963.872874197,-1798.531782805 -gdb_61545,CN(CC1(C)CO1)C=O,3.43296,0.95405,0.87723,3.9948,77.14,-0.2432,0.0278,0.2709,1381.0463,0.168718,-440.291655,-440.281608,-440.280664,-440.327374,35.617,-1879.390082509,-1890.8603195201,-1902.122223543,-1745.2995668261 -gdb_61546,CN(CC1(CC1)O)C=O,3.01451,1.0048,0.88571,2.7699,76.89,-0.2409,0.0255,0.2665,1375.7162,0.169189,-440.289225,-440.27928,-440.278336,-440.324682,36.054,-1877.865235639,-1889.399478568,-1900.661382591,-1743.610312598 -gdb_61547,OC(CC1(O)CC1)C=O,3.7074,0.89016,0.85844,1.2617,73.25,-0.2579,-0.0403,0.2176,1400.656,0.156553,-460.151926,-460.142427,-460.141483,-460.186865,35.22,-1803.9798159431,-1814.905375142,-1825.57428316,-1676.1374073731 -gdb_61548,CC(=O)C(O)CC1CC1,3.45354,0.86388,0.74147,2.7881,79.99,-0.2582,-0.0258,0.2324,1568.7827,0.180064,-424.234879,-424.224794,-424.22385,-424.270803,36.673,-1992.366802869,-2004.702374791,-2016.5572748191,-1852.0275525641 -gdb_61549,CC(=O)C(O)CC1CN1,3.31214,0.85727,0.74542,3.5839,76.36,-0.2446,-0.031,0.2136,1546.9207,0.168864,-440.27493,-440.264973,-440.264029,-440.310836,35.699,-1868.8949944841,-1880.421707305,-1891.683611328,-1734.921822984 -gdb_61550,CC(=O)C(O)CC1CO1,3.35868,0.86882,0.75336,2.9163,72.88,-0.2648,-0.0294,0.2354,1513.3515,0.156156,-460.158728,-460.14887,-460.147926,-460.194596,34.925,-1808.2481321611,-1818.948415629,-1829.617323647,-1680.988679452 -gdb_61551,CC(=O)C(O)CN1CC1,2.83186,1.01268,0.83647,3.0937,76.98,-0.2464,-0.0202,0.2262,1416.8446,0.168693,-440.270265,-440.260488,-440.259543,-440.305678,35.43,-1865.9676649991,-1877.60732944,-1888.868605954,-1731.685131562 -gdb_61552,CC(CC1CC1)C(C)=O,3.558,0.79476,0.73913,2.5891,86.31,-0.2371,-0.0075,0.2296,1653.1835,0.203315,-388.304984,-388.294303,-388.293359,-388.341814,38.48,-2172.6915541631,-2186.4308637181,-2199.471755756,-2019.8058889121 -gdb_61553,CC(CC1CC1)C(N)=O,3.40129,0.80857,0.76458,3.4444,82.9,-0.2392,0.0374,0.2766,1594.216,0.192998,-404.377372,-404.366719,-404.365775,-404.414548,38.155,-2069.5115043111,-2082.3792038651,-2094.827099898,-1923.2203311411 -gdb_61554,CC(CC1C[NH2+]1)C([O-])=O,2.79294,1.12689,0.86648,6.7593,75.67,-0.2409,0.0361,0.277,1352.4645,0.171063,-440.304579,-440.295409,-440.294465,-440.33899,33.982,-1887.5000088251,-1899.5205712291,-1910.782475252,-1752.5887113701 -gdb_61555,CC(CC1CO1)C(C)=O,3.20542,0.81388,0.78265,1.19,79.42,-0.2416,-0.0114,0.2302,1574.0022,0.179299,-424.228434,-424.217933,-424.216989,-424.265576,36.769,-1988.3225073641,-2000.3970355421,-2012.2519355701,-1848.7475630211 -gdb_61556,CC(CC1CO1)C(N)=O,3.11014,0.84607,0.79331,1.8922,75.97,-0.2432,0.033,0.2762,1517.1312,0.169132,-440.30094,-440.290546,-440.289601,-440.338264,36.372,-1885.2165035741,-1896.468994962,-1907.7302714761,-1752.133139836 -gdb_61557,CC(CN1CC1)C(C)=O,3.6021,0.8318,0.76636,1.6709,83.35,-0.2287,-0.0096,0.2191,1583.4757,0.191628,-404.338784,-404.328299,-404.327355,-404.375343,37.408,-2045.297187019,-2058.2703080851,-2070.718204118,-1898.618840796 -gdb_61558,CC(CN1CC1)C(N)=O,3.46151,0.84331,0.79744,2.3835,79.9,-0.2303,0.0346,0.2649,1523.9507,0.181371,-420.411253,-420.400825,-420.399881,-420.448185,37.05,-1942.167965396,-1954.2876742221,-1966.14257425,-1802.1010539971 -gdb_61559,CC([NH2+]C1CC1)C([O-])=O,3.45641,0.89897,0.75479,5.221,75.84,-0.2389,0.0225,0.2615,1506.4826,0.170323,-440.30012,-440.290583,-440.289638,-440.335812,34.875,-1884.7019461941,-1896.4922127951,-1907.7534893091,-1750.5944877681 -gdb_61560,CC(OC1CC1)C(C)=O,3.3215,0.94315,0.77532,2.6509,79.79,-0.2404,-0.0123,0.228,1500.5751,0.17866,-424.224369,-424.213984,-424.213039,-424.26119,37.198,-1985.7716832791,-1997.919002501,-2009.77327502,-1845.995308547 -gdb_61561,CC(OC1CC1)C(N)=O,2.87565,0.9916,0.88973,2.9046,75.91,-0.2335,0.0322,0.2657,1400.4938,0.16916,-440.300318,-440.290343,-440.289399,-440.33594,36.449,-1884.8261929761,-1896.341610635,-1907.603514658,-1750.67480892 -gdb_61562,CC(=O)N(C)CC1CC1,2.80915,1.06062,0.88057,3.4344,83.61,-0.231,0.034,0.2649,1423.1275,0.193095,-404.367228,-404.35683,-404.355886,-404.40378,37.069,-2063.146053015,-2076.1737673641,-2088.621663397,-1916.463314229 -gdb_61563,CN(CC1CC1)C(=O)N,2.89577,1.06753,0.87856,3.6053,79.91,-0.2278,0.0619,0.2897,1390.668,0.182779,-420.429861,-420.419821,-420.418876,-420.465564,36.475,-1953.8446528681,-1966.2078351861,-1978.062107705,-1813.006532908 -gdb_61564,CN(CC1CN1)C(C)=O,3.46366,0.91864,0.77975,2.8891,81.02,-0.2386,0.0295,0.2681,1507.0523,0.18178,-420.406485,-420.396228,-420.395283,-420.44337,36.139,-1939.176002484,-1951.403015349,-1963.257287868,-1799.079598162 -gdb_61565,CN(CC1CN1)C(N)=O,3.24391,0.9788,0.83176,3.7719,76.5,-0.234,0.056,0.29,1419.1681,0.171335,-436.468338,-436.458337,-436.457393,-436.504522,35.673,-1829.385145317,-1840.883620233,-1852.145524256,-1695.226231153 -gdb_61566,CN(CC1CO1)C(C)=O,3.42387,0.93962,0.80113,2.0986,77.37,-0.2349,0.032,0.2669,1463.9469,0.168969,-440.290412,-440.280226,-440.279282,-440.327055,35.454,-1878.610088822,-1889.9931020821,-1901.255006105,-1745.099391455 -gdb_61567,CN(CC1CO1)C(N)=O,3.52706,0.94663,0.80247,2.4088,73.47,-0.2315,0.0616,0.2931,1426.8905,0.158721,-456.35347,-456.343656,-456.342712,-456.38931,34.854,-1769.5753800001,-1780.302646355,-1790.971554373,-1641.938166873 -gdb_61568,NC(=O)C(O)CC1CC1,3.58822,0.86035,0.75134,3.9515,76.06,-0.2526,0.0187,0.2713,1531.8602,0.169757,-440.306896,-440.296916,-440.295972,-440.342774,36.38,-1888.953947178,-1900.4662272921,-1911.728131315,-1754.963205426 -gdb_61569,NC(=O)C(O)CC1CN1,2.81654,1.09447,0.8466,3.1843,72.06,-0.2585,0.017,0.2755,1349.8312,0.159761,-456.3492,-456.339985,-456.339041,-456.383569,34.53,-1766.89591657,-1777.999060816,-1788.667968834,-1638.335637704 -gdb_61570,NC(=O)C(O)CC1CO1,3.48221,0.86488,0.76249,3.5238,69,-0.2609,0.0145,0.2754,1480.273,0.146039,-476.231023,-476.221403,-476.220458,-476.266555,34.506,-1705.009723972,-1714.970174329,-1725.045458833,-1583.916802206 -gdb_61571,NC(=O)C(O)CN1CC1,3.0695,1.0226,0.84203,4.4401,73.22,-0.2528,0.0273,0.2801,1376.133,0.159335,-456.347572,-456.33846,-456.337516,-456.381863,34.135,-1765.8743319181,-1777.042109591,-1787.711017609,-1637.26510735 -gdb_61572,[NH3+]C(CC1CC1)C([O-])=O,3.64902,0.84464,0.71882,5.0737,74.96,-0.2487,0.0188,0.2674,1559.6746,0.171161,-440.30673,-440.297265,-440.296321,-440.342002,34.8,-1888.8497806841,-1900.6852279331,-1911.947131956,-1754.4787684781 -gdb_61573,[NH3+]C(CC1CN1)C([O-])=O,3.44507,0.85506,0.74414,3.9034,71.68,-0.2518,0.0142,0.2661,1515.8598,0.160079,-456.347035,-456.337748,-456.336804,-456.382317,33.735,-1765.5373595851,-1776.5953231831,-1787.264231201,-1637.5499964361 -gdb_61574,[NH3+]C(CC1CO1)C([O-])=O,3.43201,0.95227,0.82332,3.8892,67.47,-0.2547,0.0157,0.2704,1375.7386,0.147781,-476.230008,-476.221067,-476.220123,-476.264501,32.664,-1704.3728023371,-1714.7593313051,-1724.8352433181,-1582.6278987201 -gdb_61575,[NH3+]C(CN1CC1)C([O-])=O,3.45543,0.88191,0.78878,4.7809,72.68,-0.2497,0.023,0.2726,1467.4151,0.160006,-456.343083,-456.333985,-456.333041,-456.377816,33.301,-1763.057444017,-1774.2340068161,-1784.902914834,-1634.7255784271 -gdb_61576,OC(CC1C[NH2+]1)C([O-])=O,2.88868,1.15342,0.88746,6.2963,68.44,-0.2605,0.0222,0.2826,1284.2261,0.147831,-476.235742,-476.227197,-476.226253,-476.269393,31.956,-1707.9709389431,-1718.6059614751,-1728.681873488,-1585.697672748 -gdb_61577,CC(CC1CC1)C1CC1,3.76946,0.77723,0.68456,0.0508,93.28,-0.2619,0.0938,0.3557,1742.7614,0.2285,-352.335083,-352.324972,-352.324028,-352.370665,38.347,-2327.912180403,-2343.7869030851,-2358.013787133,-2161.12844582 -gdb_61578,CC(CC1CC1)C1CO1,3.75982,0.79203,0.69377,1.6759,86.17,-0.2609,0.0924,0.3533,1678.9889,0.204582,-388.258143,-388.248236,-388.247292,-388.293731,36.621,-2143.2984050941,-2157.5234066151,-2170.564298653,-1989.6333736651 -gdb_61579,CC(CC1CC1)N1CC1,3.11443,0.87334,0.79019,1.1486,90.4,-0.2232,0.0862,0.3095,1594.4829,0.216833,-368.367325,-368.35741,-368.356466,-368.403016,37.345,-2199.5401542371,-2214.6486884301,-2228.282576473,-2039.2021921021 -gdb_61580,CC(CC1CO1)C1CC1,3.12262,0.84538,0.74796,1.6887,86.22,-0.2618,0.0889,0.3507,1616.6085,0.204589,-388.258499,-388.248606,-388.247662,-388.29428,36.583,-2143.521798298,-2157.7555849451,-2170.796476983,-1989.9778761061 -gdb_61581,CC(CC1CO1)C1CO1,3.10224,0.86894,0.76362,2.2298,79.18,-0.2629,0.0816,0.3445,1550.1736,0.180667,-424.181034,-424.17136,-424.170416,-424.21671,34.851,-1958.5785807641,-1971.1720588851,-1983.026958913,-1818.083708227 -gdb_61582,CC(CC1CO1)N1CC1,3.18265,0.87002,0.78393,2.7057,82.85,-0.2291,0.0804,0.3095,1548.4361,0.193068,-404.289812,-404.280185,-404.279241,-404.325185,35.552,-2014.5668162711,-2028.0783400591,-2040.526236092,-1867.144244374 -gdb_61583,CC(CN1CC1)C1CC1,3.80605,0.81537,0.71217,1.0173,90.37,-0.2292,0.0927,0.3219,1666.5069,0.21686,-368.369056,-368.359157,-368.358213,-368.40437,37.237,-2200.626372316,-2215.744946653,-2229.378834696,-2040.051839288 -gdb_61584,CC(CN1CC1)C1CO1,3.79251,0.83184,0.72224,1.9241,83.27,-0.2329,0.0877,0.3206,1603.7352,0.192898,-404.291767,-404.282064,-404.28112,-404.327133,35.52,-2015.793596366,-2029.2574294701,-2041.705325503,-1868.366631906 -gdb_61585,CC(CN1CC1)N1CC1,4.27984,0.81178,0.76103,1.4026,87,-0.2232,0.0862,0.3095,1591.2911,0.205293,-384.399398,-384.389752,-384.388807,-384.434518,36.199,-2071.0620790501,-2085.450232911,-2098.49049744,-1916.7431832431 -gdb_61586,CC(OC1CC1)C1CC1,2.98942,1.00916,0.85028,1.0829,86.46,-0.2372,0.0858,0.3231,1467.4367,0.204339,-388.255362,-388.245584,-388.24464,-388.290721,36.857,-2141.553302565,-2155.859252747,-2168.900144785,-1987.744571575 -gdb_61587,CC(OC1CC1)C1CN1,3.02068,1.02276,0.85731,2.5836,82.69,-0.2356,0.0803,0.316,1432.268,0.193456,-404.296342,-404.28675,-404.285806,-404.331574,35.742,-2018.664450041,-2032.197936644,-2044.645832677,-1871.153399375 -gdb_61588,CC(OC1CC1)C1CO1,3.17315,0.99966,0.85279,2.325,79.35,-0.2402,0.0826,0.3229,1423.1974,0.180415,-424.175516,-424.165993,-424.165049,-424.21086,35.032,-1955.1159861021,-1967.8042180821,-1979.65911811,-1814.4127805771 -gdb_61589,OC(CC1CC1)C1CC1,4.31061,0.77727,0.74066,1.3536,85.94,-0.2588,0.0663,0.3251,1642.8025,0.205025,-388.260802,-388.250914,-388.24997,-388.296372,37.078,-2144.9669515251,-2159.2038757171,-2172.244767755,-1991.2906249341 -gdb_61590,OC(CC1CC1)C1CN1,4.40697,0.79536,0.75514,3.1953,82.25,-0.2334,0.076,0.3094,1584.1966,0.194446,-404.3043,-404.294757,-404.293813,-404.339212,35.79,-2023.6581666631,-2037.222401207,-2049.67029724,-1875.9463131171 -gdb_61591,OC(CC1CC1)C1CO1,3.35114,0.89976,0.80582,1.727,78.32,-0.2574,0.0776,0.335,1491.244,0.18148,-424.181739,-424.172224,-424.17128,-424.217133,35.085,-1959.0209746091,-1971.7142266611,-1983.569126689,-1818.3491445341 -gdb_61592,OC(CC1CO1)C1CC1,4.51602,0.74976,0.72598,2.7716,79.33,-0.2613,0.0636,0.3249,1631.4843,0.18122,-424.184255,-424.174725,-424.173781,-424.219494,35.219,-1960.5997872531,-1973.2836266701,-1985.138526698,-1819.830693283 -gdb_61593,OC(CC1CO1)C1CN1,3.37397,0.83982,0.75167,2.0718,75.61,-0.2477,0.0603,0.308,1550.9342,0.169854,-440.223509,-440.213976,-440.213032,-440.259014,34.414,-1836.6278541951,-1848.420630832,-1859.682534855,-1702.4030515861 -gdb_61594,OC(CC1CO1)C1CO1,3.32809,0.85086,0.7572,2.8452,72.17,-0.2617,0.0592,0.3209,1524.4554,0.157051,-460.104916,-460.095492,-460.094547,-460.140382,33.649,-1774.4806178531,-1785.4532402271,-1796.121520736,-1646.968906526 -gdb_61595,OC(CN1CC1)C1CC1,4.48579,0.80724,0.75962,2.052,83.17,-0.2311,0.0629,0.294,1580.2664,0.193438,-404.294078,-404.284512,-404.283568,-404.329151,35.873,-2017.243769665,-2030.7935715021,-2043.241467535,-1869.6329450681 -gdb_61596,OC(CN1CC1)C1CN1,2.49497,1.08394,0.85819,1.8503,79.63,-0.2343,0.0674,0.3017,1412.0383,0.182201,-420.33318,-420.323628,-420.322684,-420.36843,35.051,-1893.1764552391,-1905.845861949,-1917.700761977,-1752.054073702 -gdb_61597,OC(CN1CC1)C1CO1,3.42179,0.93673,0.8276,1.9608,75.49,-0.2388,0.0766,0.3154,1434.6904,0.169742,-440.21534,-440.206007,-440.205062,-440.250775,33.981,-1831.5017331741,-1843.420011611,-1854.681288125,-1697.233004935 -gdb_61598,CC(CC1CC1C)C#C,3.16396,0.81515,0.70363,0.8321,92.34,-0.2534,0.0588,0.3122,1681.3639,0.203339,-351.116536,-351.105879,-351.104935,-351.152606,39.545,-2191.114590894,-2204.8695881741,-2217.910480212,-2038.0080424751 -gdb_61599,CC(CC1CC1C)C#N,3.19199,0.81377,0.70429,4.261,87.02,-0.2791,0.04,0.3191,1651.1776,0.193192,-367.225824,-367.215537,-367.214593,-367.261717,37.421,-2111.089623142,-2124.1876184991,-2136.635514532,-1964.249379597 -gdb_61600,CC(CC1CC1O)C#C,3.22537,0.82887,0.71725,2.0469,85.12,-0.2526,0.0595,0.3121,1605.9917,0.179763,-387.038796,-387.028484,-387.027539,-387.074507,38.252,-2005.9988083851,-2018.1925632731,-2030.046835792,-1865.7819223351 -gdb_61601,CC(CC1CC1O)C#N,3.25707,0.82794,0.7184,5.4551,79.81,-0.2666,0.0411,0.3077,1575.1552,0.169572,-403.14814,-403.13819,-403.137246,-403.183705,36.134,-1926.0089811371,-1937.5407140301,-1948.802618053,-1792.07785274 -gdb_61602,CC(CC1CN1C)C#C,2.94738,0.86683,0.79959,0.6795,89.06,-0.225,0.053,0.278,1552.4483,0.191708,-367.14754,-367.137135,-367.136191,-367.1834,38.467,-2061.965708586,-2074.9896578811,-2087.437553914,-1915.1047572441 -gdb_61603,CC(CC1CN1C)C#N,2.94683,0.87152,0.79965,3.1048,83.8,-0.2361,0.0338,0.2699,1522.4654,0.181513,-383.256312,-383.246261,-383.245316,-383.292084,36.366,-1981.61694619,-1993.9738534181,-2005.828125937,-1841.0781480231 -gdb_61604,CC(CC1NC1C)C#N,3.38311,0.80213,0.71546,4.827,83.95,-0.2579,0.0406,0.2985,1624.0099,0.181866,-383.269841,-383.259648,-383.258704,-383.306067,36.591,-1990.106515451,-2002.3743164011,-2014.229216429,-1849.85260637 -gdb_61605,CC(CC1OC1C)C#C,3.44813,0.812,0.72569,1.5977,85.49,-0.2591,0.0565,0.3156,1618.0319,0.179269,-387.044907,-387.034489,-387.033545,-387.080867,37.942,-2009.8335158841,-2021.9607548181,-2033.815654846,-1869.7728795751 -gdb_61606,CC(CC1OC1C)C#N,3.48831,0.81053,0.72927,3.8288,80.22,-0.2759,0.0374,0.3133,1584.6935,0.169063,-403.153767,-403.143699,-403.142755,-403.189651,35.84,-1929.5399742801,-1940.9976611111,-1952.259565134,-1795.8090212541 -gdb_61607,CC(CN1CC1C)C#C,3.1854,0.86378,0.7278,1.3918,89.36,-0.2272,0.0597,0.2869,1611.3082,0.191537,-367.151917,-367.141475,-367.140531,-367.187658,38.574,-2064.712315479,-2077.7130469411,-2090.160942974,-1917.776690566 -gdb_61608,CC(CN1CC1C)C#N,3.21927,0.86147,0.72682,4.2595,84.12,-0.241,0.0407,0.2817,1583.9065,0.18131,-383.261048,-383.250955,-383.25001,-383.29668,36.485,-1984.5888288141,-1996.919380664,-2008.773653183,-1843.962179387 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-gdb_61989,CC(COC(C)=N)C#N,3.78591,0.76108,0.6678,5.2794,78.14,-0.2765,0.0192,0.2958,1671.5552,0.157458,-419.240084,-419.229716,-419.228772,-419.276643,35.86,-1835.1004972891,-1845.480751167,-1856.149659185,-1708.170486805 -gdb_61990,CC(COC(C)=O)C#C,3.80805,0.76004,0.66731,2.0245,78.93,-0.2681,0.0135,0.2816,1681.2002,0.155255,-423.036717,-423.025974,-423.02503,-423.07417,37.082,-1868.3609843251,-1878.5065498371,-1889.175457855,-1742.352157053 -gdb_61991,CC(COC(C)=O)C#N,4.12064,0.77454,0.75609,4.433,73.46,-0.287,-0.0003,0.2867,1541.3186,0.145053,-439.143175,-439.13282,-439.131875,-439.180571,34.954,-1786.5601661031,-1796.060024854,-1806.135309358,-1666.892944785 -gdb_61992,CC(COC(N)=O)C#C,3.91198,0.76306,0.67426,2.6874,74.97,-0.2664,0.0496,0.316,1635.2125,0.145067,-439.100714,-439.090351,-439.089407,-439.137514,36.672,-1759.915506454,-1769.410345133,-1779.486257146,-1639.874289772 -gdb_61993,CC(COC(N)=O)C#N,3.98136,0.75836,0.6789,5.5392,69.81,-0.2816,0.0296,0.3112,1601.666,0.134714,-455.208097,-455.19804,-455.197096,-455.245206,34.66,-1678.6951340571,-1687.4928102371,-1696.975726245,-1565.225191623 -gdb_61994,CC(NCC(C)=O)C#N,4.07175,0.77158,0.74209,5.8775,76.98,-0.2427,-0.0295,0.2133,1571.841,0.156502,-419.230587,-419.220027,-419.219082,-419.267539,36.467,-1829.1410443161,-1839.4008164661,-1850.069096975,-1702.457644869 -gdb_61995,CC(NCC(N)=O)C#N,4.06037,0.79477,0.7654,7.1263,73.19,-0.2425,0.0134,0.256,1499.7627,0.146495,-435.301949,-435.291668,-435.290724,-435.338374,36.046,-1725.31717023,-1734.862837138,-1744.938749151,-1604.680447507 -gdb_61996,CC([NH2+]CC([O-])=O)C#C,2.76031,0.95388,0.78043,5.1655,74.28,-0.2523,0.0163,0.2686,1455.5307,0.145826,-439.079713,-439.069934,-439.06899,-439.115343,35.184,-1746.7371899451,-1756.5984938801,-1766.674405893,-1625.9617877331 -gdb_61997,CC(OCC(C)=O)C#C,3.63268,0.81494,0.79701,1.6422,78.45,-0.2379,-0.0196,0.2183,1504.5131,0.154032,-422.996733,-422.98599,-422.985046,-423.034077,37.542,-1843.2706644691,-1853.4162299811,-1864.085137999,-1717.1934387161 -gdb_61998,CC(OCC(C)=O)C#N,3.6189,0.81873,0.79814,2.0469,73.22,-0.2526,-0.033,0.2196,1473.7466,0.143698,-439.102372,-439.091964,-439.09102,-439.139515,35.544,-1760.9559163761,-1770.4225171501,-1780.498429163,-1641.129935281 -gdb_61999,CC(OCC(N)=O)C#C,3.97436,0.79752,0.78584,2.9698,74.82,-0.2379,0.0253,0.2631,1492.4984,0.144317,-439.072493,-439.06218,-439.061236,-439.108886,36.88,-1742.2065749651,-1751.732789094,-1761.808701107,-1621.9099621201 -gdb_62000,CC(OCC(N)=O)C#N,3.9634,0.80475,0.79089,1.4577,69.61,-0.2521,0.0045,0.2566,1455.3736,0.133915,-455.177949,-455.167967,-455.167023,-455.214211,34.911,-1659.7769927251,-1668.62173208,-1678.104648088,-1545.7755501681 -gdb_62001,NC(=O)CCC(O)C#C,3.90321,0.68704,0.63893,2.3968,75.08,-0.2474,0.0305,0.2779,1727.8576,0.14457,-439.082111,-439.071501,-439.070557,-439.119091,37.42,-1748.241956527,-1757.5818004831,-1767.657712496,-1628.313691465 -gdb_62002,NC(=O)CCC(O)C#N,3.94458,0.68376,0.64145,5.6835,69.97,-0.2594,0.011,0.2704,1696.8171,0.134268,-455.188225,-455.177976,-455.177032,-455.224989,35.35,-1666.225275209,-1674.902469661,-1684.385385669,-1552.53884217 -gdb_62003,NC(=O)NCC(O)C#C,4.05831,0.74051,0.63995,2.7392,72.57,-0.2453,0.021,0.2663,1662.8676,0.13413,-455.14233,-455.132147,-455.131203,-455.178723,36.423,-1637.425749654,-1646.1443597,-1655.627275708,-1523.506510776 -gdb_62004,NC(=O)NCC(O)C#N,3.99306,0.74577,0.64479,4.9569,67.55,-0.2608,0.0007,0.2615,1625.4156,0.12359,-471.246956,-471.237065,-471.236121,-471.283332,34.575,-1554.475334944,-1562.487997365,-1571.377917368,-1446.92280238 -gdb_62005,NC(=O)OCC(O)C#C,2.74271,1.00843,0.86948,2.0598,66.52,-0.265,0.0257,0.2907,1343.4967,0.121523,-475.02053,-475.010438,-475.009494,-475.056851,35.409,-1573.2660919491,-1581.15325257,-1590.043172573,-1466.039236556 -gdb_62006,NC(=O)OCC(O)C#N,2.46347,1.24108,1.0761,4.4812,61.7,-0.2861,0.0229,0.309,1153.8545,0.112004,-491.132907,-491.123794,-491.12285,-491.167598,32.327,-1495.179499498,-1502.791811177,-1511.088735175,-1393.307178402 -gdb_62007,NC(CCC(N)=O)C#N,3.69656,0.68046,0.6393,6.9102,73.55,-0.2603,0.0143,0.2746,1726.4431,0.146711,-435.306544,-435.29598,-435.295036,-435.343871,36.346,-1728.200574085,-1737.568655946,-1747.644567959,-1608.12986448 -gdb_62008,[NH3+]C(CCC([O-])=O)C#C,4.18747,0.79615,0.70717,6.3915,75.29,-0.243,0.0202,0.2632,1541.0578,0.146875,-439.086396,-439.076874,-439.07593,-439.121404,34.721,-1750.930832592,-1760.9534063401,-1771.0293183531,-1629.7651197821 -gdb_62009,NC(CNC(N)=O)C#N,4.45012,0.79766,0.7145,6.4077,70.24,-0.2434,0.0274,0.2708,1515.9487,0.136532,-451.367797,-451.357796,-451.356852,-451.403468,35.434,-1618.033211518,-1626.865400693,-1636.348316701,-1503.300720976 -gdb_62010,NC(COC(N)=O)C#N,2.80017,0.97376,0.83997,2.6344,65.75,-0.2775,0.0193,0.2968,1379.2261,0.124193,-471.24981,-471.240027,-471.239083,-471.28643,33.959,-1556.26624563,-1564.346679023,-1573.236599026,-1448.866825262 -gdb_62011,CC(=N)OCC(O)C=O,3.51892,0.76862,0.68239,1.5129,70.72,-0.2758,-0.0483,0.2275,1634.966,0.144503,-476.233627,-476.223577,-476.222633,-476.26986,34.873,-1706.6437574081,-1716.334378895,-1726.410290908,-1585.990719451 -gdb_62012,CC(=O)CCC(O)C=O,4.37103,0.65297,0.59472,2.3847,73.76,-0.2482,-0.0397,0.2085,1828.442,0.154797,-460.196008,-460.185454,-460.18451,-460.233444,36.166,-1831.6416676811,-1841.9052048851,-1852.574112903,-1705.366149084 -gdb_62013,CC(=O)NCC(O)C=O,4.39853,0.71745,0.64584,1.4157,71.52,-0.2487,-0.0481,0.2006,1686.6679,0.144667,-476.264968,-476.254587,-476.253643,-476.302967,35.253,-1726.3105169771,-1735.793432985,-1745.869344998,-1606.765659914 -gdb_62014,CC(=O)OCC(O)C=O,3.60035,0.76951,0.68374,2.9334,66.42,-0.2793,-0.0459,0.2334,1612.3317,0.132007,-496.140806,-496.130677,-496.129733,-496.177896,34.1,-1660.6686830141,-1669.421178546,-1678.904094554,-1547.290984403 -gdb_62015,CC(CCC(C)=O)C=O,3.49764,0.65403,0.5942,4.021,80.7,-0.2449,-0.0203,0.2246,1892.2056,0.177779,-424.26498,-424.253661,-424.252716,-424.304224,38.128,-2011.2554512781,-2022.8166770941,-2034.6709496131,-1872.999530853 -gdb_62016,CC(CCC(N)=O)C=O,3.52223,0.64624,0.61606,4.373,77.08,-0.245,-0.0188,0.2261,1832.2415,0.167602,-440.336043,-440.324789,-440.323845,-440.375103,37.8,-1907.2439520011,-1917.9567856491,-1929.2186896721,-1775.2499438871 -gdb_62017,CC(CNC(C)=O)C=O,3.61742,0.78021,0.73049,4.1028,77.15,-0.2445,-0.0249,0.2196,1608.2244,0.167596,-440.335761,-440.324763,-440.323819,-440.374015,37.287,-1907.066994463,-1917.9404704151,-1929.202374438,-1774.567214095 -gdb_62018,CC(CNC(N)=O)C=O,3.32522,0.80068,0.71871,5.9771,73.61,-0.2442,-0.021,0.2232,1582.9548,0.157388,-456.394433,-456.383847,-456.382902,-456.431736,36.856,-1795.280031167,-1805.522860574,-1816.191141083,-1668.560863707 -gdb_62019,CC(COC(C)=N)C=O,3.68508,0.7224,0.64849,3.6322,78.29,-0.2514,-0.0262,0.2252,1742.7951,0.167585,-440.308715,-440.297929,-440.296985,-440.346362,36.798,-1890.0953860491,-1901.101893909,-1912.363797932,-1757.214707718 -gdb_62020,CC(COC(C)=O)C=O,3.7484,0.71885,0.64802,2.9739,73.9,-0.2568,-0.0322,0.2246,1722.4628,0.155075,-460.212878,-460.202064,-460.201119,-460.251215,35.979,-1842.2277445111,-1852.328129375,-1862.996409884,-1716.5176115231 -gdb_62021,CC(COC(N)=O)C=O,3.93372,0.71754,0.66273,3.4213,69.97,-0.2552,-0.0302,0.225,1666.3421,0.144883,-476.277066,-476.266613,-476.265669,-476.315347,35.546,-1733.902120859,-1743.3398562191,-1753.4157682321,-1614.5342213341 -gdb_62022,CC(NCC(C)=O)C=O,2.5816,0.91379,0.77282,2.1053,76.61,-0.2344,-0.0255,0.2089,1542.053,0.16678,-440.305921,-440.294976,-440.294032,-440.343992,37.331,-1888.3421259031,-1899.2488598321,-1910.510763855,-1755.7275113881 -gdb_62023,CC(NCC(N)=O)C=O,2.5737,0.94241,0.79264,2.4812,72.97,-0.2351,-0.0212,0.2139,1478.7371,0.156733,-456.377473,-456.366732,-456.365787,-456.415255,36.941,-1784.637478527,-1794.783044039,-1805.451324548,-1658.218887878 -gdb_62024,CC([NH2+]CC([O-])=O)C=O,4.0805,0.76692,0.75203,2.8753,69.11,-0.2588,-0.0465,0.2123,1511.0439,0.145649,-476.254329,-476.244533,-476.243589,-476.290542,34.154,-1719.6344487261,-1729.4844574991,-1739.5603695121,-1598.9688605891 -gdb_62025,CC(OCC(C)=O)C=O,4.12411,0.70098,0.62276,4.4446,73.85,-0.2507,-0.0308,0.2199,1769.444,0.153326,-460.178149,-460.167186,-460.166242,-460.216317,36.603,-1820.4349844501,-1830.441870473,-1841.110778491,-1694.6188024411 -gdb_62026,CC(OCC(N)=O)C=O,4.1284,0.76605,0.74117,1.338,69.07,-0.2445,-0.0388,0.2057,1530.9199,0.143912,-476.253932,-476.243488,-476.242543,-476.291099,35.956,-1719.3853276531,-1728.8287105941,-1738.9039950981,-1599.318383102 -gdb_62027,CC(=O)CCN(C)C=O,4.0067,0.64969,0.6305,3.9537,78.2,-0.2406,-0.0233,0.2173,1819.7992,0.167741,-440.333177,-440.322303,-440.321359,-440.371428,36.623,-1905.445511207,-1916.396798275,-1927.658702298,-1772.943848312 -gdb_62028,CN(CCC(=O)N)C=O,4.1077,0.67105,0.62339,5.3954,74.56,-0.241,0.0192,0.2602,1766.0947,0.157634,-456.404478,-456.39378,-456.392836,-456.442867,36.238,-1801.583359072,-1811.755907471,-1822.424815489,-1675.545666386 -gdb_62029,CN(CCC([O-])=O)C=[NH2+],3.04699,0.98404,0.7859,8.6177,76.33,-0.223,0.0148,0.2378,1440.7219,0.157829,-456.353703,-456.343776,-456.342831,-456.389657,35.13,-1769.721589597,-1780.377947435,-1791.046227944,-1642.155912496 -gdb_62030,NC(=O)CCC(O)C=O,4.39811,0.65961,0.59558,2.6307,70.07,-0.25,-0.0383,0.2117,1779.8349,0.14467,-476.267279,-476.256828,-476.255884,-476.304672,35.812,-1727.760690276,-1737.199680654,-1747.275592667,-1607.835562759 -gdb_62031,NC(=O)NCC(O)C=O,4.69766,0.69601,0.62231,2.1212,67.37,-0.2497,-0.0465,0.2031,1693.2087,0.134335,-492.326268,-492.316325,-492.315381,-492.363032,34.841,-1616.1726473331,-1625.04123203,-1634.524148038,-1502.230190622 -gdb_62032,NC(=O)OCC(O)C=O,3.69816,0.77107,0.69045,3.9364,62.55,-0.2758,-0.0438,0.232,1569.1874,0.121803,-512.204942,-512.195179,-512.194235,-512.24135,33.711,-1552.310428894,-1560.4034124671,-1569.29333247,-1444.882143112 -gdb_62033,CC(CCC1CC1)C#C,3.76436,0.66347,0.58974,0.7234,92.65,-0.2553,0.0586,0.3139,1928.4973,0.203808,-351.115181,-351.104678,-351.103733,-351.151444,38.879,-2190.2643161991,-2204.1159498651,-2217.156214394,-2037.2788770171 -gdb_62034,CC(CCC1CC1)C#N,3.79841,0.66254,0.58963,4.1454,87.38,-0.2844,0.0394,0.3237,1897.5723,0.193629,-367.224468,-367.214315,-367.21337,-367.26064,36.765,-2110.2387209381,-2123.4208025011,-2135.868071025,-1963.5735524041 -gdb_62035,CC(CCC1CO1)C#C,4.01773,0.65909,0.61334,1.9606,85.63,-0.2589,0.0555,0.3144,1843.8787,0.179707,-387.037958,-387.027642,-387.026698,-387.07437,37.171,-2005.4729558431,-2017.6642006951,-2029.519100723,-1865.6959536021 -gdb_62036,CC(CCC1CO1)C#N,4.0587,0.65853,0.6141,4.8867,80.32,-0.2752,0.0361,0.3112,1811.03,0.169565,-403.146723,-403.136774,-403.13583,-403.18297,35.045,-1925.1198008841,-1936.6521612861,-1947.914065309,-1791.6166336251 -gdb_62037,CC(CCN1CC1)C#C,3.87658,0.68918,0.61054,1.3271,89.69,-0.2337,0.0571,0.2909,1848.8686,0.192086,-367.148559,-367.138253,-367.137309,-367.184585,37.785,-2062.605140257,-2075.6912129431,-2088.139108976,-1915.8483554091 -gdb_62038,CC(CCN1CC1)C#N,3.91649,0.68737,0.60984,4.4569,84.46,-0.2438,0.0377,0.2815,1819.8225,0.181885,-383.257565,-383.247608,-383.246664,-383.293457,35.684,-1982.403214967,-1994.8191080411,-2006.674008069,-1841.93971788 -gdb_62039,CC(COC1CC1)C#C,4.23522,0.71591,0.66974,0.9174,85.86,-0.2495,0.0559,0.3054,1733.1901,0.179568,-387.034241,-387.024,-387.023056,-387.070352,37.355,-2003.1405048901,-2015.378812917,-2027.233712945,-1863.17462244 -gdb_62040,CC(COC1CC1)C#N,4.28705,0.71398,0.66848,3.8047,80.64,-0.2628,0.0359,0.2987,1704.3076,0.169322,-403.142567,-403.132669,-403.131725,-403.178568,35.28,-1922.5118734801,-1934.0762368411,-1945.338140864,-1788.854339007 -gdb_62041,CC(NCC1CC1)C#N,4.39293,0.72843,0.67158,4.8965,84.15,-0.2361,0.0334,0.2696,1693.4966,0.182092,-383.25738,-383.247325,-383.246381,-383.293746,36.374,-1982.287125802,-1994.6415229941,-2006.496423022,-1842.121067981 -gdb_62042,CC(NCC1CN1)C#N,4.03535,0.68381,0.63662,4.9934,80.98,-0.2476,0.0256,0.2732,1769.2324,0.170907,-399.299019,-399.289155,-399.288211,-399.334925,35.213,-1859.811801709,-1871.396872867,-1882.65877689,-1725.734463715 -gdb_62043,CC(NCC1CO1)C#N,4.01899,0.69584,0.64544,5.0508,77.38,-0.2472,0.0265,0.2738,1729.2705,0.158172,-419.182189,-419.172406,-419.171461,-419.218137,34.426,-1798.770863734,-1809.5182103771,-1820.186490886,-1671.457445251 -gdb_62044,CC(OCC1CC1)C#C,3.5695,0.74983,0.64971,1.2271,86.33,-0.2507,0.0411,0.2919,1759.3309,0.179411,-387.030239,-387.019896,-387.018952,-387.067165,37.34,-2000.629213872,-2012.803515981,-2024.658416009,-1861.174751257 -gdb_62045,CC(OCC1CC1)C#N,3.5805,0.74966,0.65148,4.5725,81.22,-0.2742,0.0207,0.2949,1729.5967,0.169118,-403.137317,-403.127312,-403.126368,-403.173995,35.323,-1919.2174512301,-1930.7146711281,-1941.976575151,-1785.98474035 -gdb_62046,CC(OCC1CN1)C#C,3.93581,0.72186,0.66426,2.7085,83.05,-0.2466,0.0355,0.2821,1726.7115,0.168243,-403.069488,-403.059353,-403.058409,-403.105891,36.293,-1876.654143269,-1888.069786997,-1899.33169102,-1743.248867414 -gdb_62047,CC(OCC1CN1)C#N,3.98524,0.71837,0.66446,5.3793,77.88,-0.2563,0.0146,0.2709,1699.4271,0.157921,-419.175817,-419.166008,-419.165064,-419.2122,34.285,-1794.7723763861,-1805.5034077951,-1816.172315813,-1667.731924318 -gdb_62048,CC(OCC1CO1)C#C,2.68463,0.98614,0.87222,1.3527,77.8,-0.2555,0.0393,0.2948,1418.203,0.155884,-422.954954,-422.945039,-422.944095,-422.990868,35.508,-1817.0539659581,-1827.7191089221,-1838.38801694,-1690.0794023351 -gdb_62049,CC(OCC1CO1)C#N,4.16131,0.70913,0.65814,4.9615,74.2,-0.2788,0.0141,0.2928,1690.0778,0.14508,-439.057244,-439.047502,-439.046557,-439.093742,33.574,-1732.6376902241,-1742.522211992,-1752.597496496,-1612.4069658241 -gdb_62050,NC(CCC1CC1)C#N,3.908,0.6611,0.59026,4.8388,83.85,-0.2606,0.0249,0.2855,1870.5629,0.182696,-383.264563,-383.254569,-383.253625,-383.300393,36.332,-1986.794522949,-1999.1871981901,-2011.042098218,-1846.292120304 -gdb_62051,NC(CCC1CO1)C#N,4.22659,0.66362,0.62531,3.7552,77.05,-0.2704,0.027,0.2974,1767.4804,0.158832,-419.19061,-419.180831,-419.179887,-419.226619,34.513,-1804.055117023,-1814.8049737021,-1825.47388172,-1676.7799765891 -gdb_62052,NC(CCN1CC1)C#N,4.12922,0.68245,0.61004,3.2474,81.23,-0.2401,0.0276,0.2676,1797.4243,0.171089,-399.301401,-399.291591,-399.290647,-399.33711,35.176,-1861.306528147,-1872.925484791,-1884.187388814,-1727.10557088 -gdb_62053,NC(CNC1CC1)C#N,4.22147,0.68987,0.61991,4.7858,81,-0.2355,0.0268,0.2623,1779.3929,0.171337,-399.303218,-399.293361,-399.292417,-399.339049,35.64,-1862.446712,-1874.036175721,-1885.298079744,-1728.322310831 -gdb_62054,NC(COC1CC1)C#N,2.66156,1.04332,0.88765,3.3575,76.02,-0.2537,0.0238,0.2775,1374.2648,0.158748,-419.181738,-419.172092,-419.171147,-419.217107,34.74,-1798.487857175,-1809.321172551,-1819.98945306,-1670.811110981 -gdb_62055,OC(CCC1CC1)C#C,4.09671,0.65727,0.59087,1.3414,85.55,-0.261,0.0336,0.2947,1882.2936,0.180177,-387.038715,-387.028464,-387.02752,-387.074778,37.606,-2005.9479801561,-2018.180013093,-2030.034913121,-1865.951977274 -gdb_62056,OC(CCC1CC1)C#N,4.10122,0.657,0.59059,3.5093,80.4,-0.2833,0.0128,0.296,1851.7339,0.169905,-403.145368,-403.135493,-403.134549,-403.181259,35.53,-1924.2695261891,-1935.848322257,-1947.11022628,-1790.542965726 -gdb_62057,OC(CCC1CO1)C#C,4.22638,0.66978,0.63101,1.0927,78.47,-0.2651,0.0316,0.2967,1767.0421,0.156375,-422.961587,-422.951639,-422.950695,-422.997424,35.768,-1821.2162331551,-1831.860668322,-1842.52957634,-1694.1933513391 -gdb_62058,OC(CCC1CO1)C#N,4.26054,0.66915,0.6314,4.0393,73.3,-0.2765,0.0106,0.2871,1735.5833,0.146028,-439.067804,-439.058208,-439.057264,-439.103504,33.73,-1739.2641852641,-1749.2403233461,-1759.316235359,-1618.532708682 -gdb_62059,OC(CCN1CC1)C#C,4.23594,0.68224,0.61185,0.9426,82.61,-0.2335,0.0321,0.2656,1803.6586,0.168464,-403.072274,-403.062224,-403.06128,-403.108088,36.505,-1878.402383343,-1889.871365336,-1901.133269359,-1744.627504687 -gdb_62060,OC(CCN1CC1)C#N,4.25032,0.68101,0.61087,3.6647,77.5,-0.245,0.0112,0.2561,1775.105,0.15817,-419.178642,-419.168967,-419.168023,-419.21427,34.436,-1796.5450893111,-1807.3602069261,-1818.029114944,-1669.030867948 -gdb_62061,OC(CNC1CC1)C#N,4.53169,0.69204,0.62677,5.7269,77.67,-0.2471,0.0208,0.2679,1743.9712,0.158922,-419.183561,-419.174066,-419.173122,-419.219078,34.313,-1799.631806082,-1810.5598753171,-1821.228783335,-1672.04793122 -gdb_62062,OC(COC1CC1)C#C,4.46247,0.79412,0.73841,2.135,78.8,-0.2437,0.0283,0.272,1556.0295,0.156051,-422.953146,-422.943207,-422.942263,-422.988953,36.036,-1815.9194296861,-1826.569512434,-1837.238420452,-1688.8777226 -gdb_62063,OC(COC1CC1)C#N,4.5111,0.78839,0.73195,3.2941,73.67,-0.2607,0.0075,0.2683,1535.5672,0.145592,-439.058651,-439.049026,-439.048082,-439.094587,34.063,-1733.5205953871,-1743.478535708,-1753.554447721,-1612.937210929 -gdb_62064,CC(CCC1CC1)C=O,3.50183,0.64949,0.5779,2.8369,87.67,-0.2436,-0.0174,0.2262,1954.8692,0.203598,-388.293215,-388.282594,-388.28165,-388.330578,37.766,-2165.306400742,-2179.0833608371,-2192.124252875,-2012.7551977881 -gdb_62065,CC(CCC1CO1)C=O,3.98929,0.6333,0.5932,2.8921,80.55,-0.2467,-0.0202,0.2265,1881.7869,0.179705,-424.215825,-424.205467,-424.204523,-424.253022,35.989,-1980.4102463831,-1992.5745083481,-2004.429408376,-1840.8698150351 -gdb_62066,CC(CCN1CC1)C=O,3.61145,0.67369,0.59756,2.5746,84.65,-0.2385,-0.019,0.2195,1874.8285,0.19178,-404.326829,-404.316361,-404.315417,-404.364197,36.722,-2037.795316924,-2050.779105643,-2063.227001676,-1891.624625482 -gdb_62067,CC(COC1CC1)C=O,3.48893,0.76362,0.66041,1.6483,80.42,-0.2487,-0.0226,0.2262,1721.1139,0.179407,-424.213054,-424.202829,-424.201885,-424.249564,36.145,-1978.6714189441,-1990.919139606,-2002.774039634,-1838.6998889131 -gdb_62068,CC(OCC1CC1)C=O,4.33699,0.67783,0.61106,2.8976,80.56,-0.2521,-0.0259,0.2262,1831.9723,0.179282,-424.212717,-424.202381,-424.201437,-424.249674,36.229,-1978.4599484111,-1990.6380155741,-2002.492915602,-1838.7689149031 -gdb_62069,CC(OCC1CN1)C=O,4.68264,0.66091,0.62629,3.2648,77.24,-0.2522,-0.0299,0.2223,1792.8728,0.168109,-440.251866,-440.241727,-440.240783,-440.288548,35.203,-1854.4221269081,-1865.8346330911,-1877.096537114,-1720.9359023921 -gdb_62070,CC(OCC1CO1)C=O,4.01113,0.81923,0.74336,3.9893,72.93,-0.247,-0.0253,0.2217,1525.0375,0.155569,-460.133662,-460.123746,-460.122802,-460.170025,34.423,-1792.5189915671,-1803.182879513,-1813.851787531,-1665.5701558131 -gdb_62071,CN(CCC1CC1)C=O,4.78681,0.62681,0.5992,3.9724,85.01,-0.2379,0.0334,0.2713,1899.5032,0.19363,-404.361699,-404.351502,-404.350557,-404.398244,36.226,-2059.676555754,-2072.830399412,-2085.277667936,-1912.989424405 -gdb_62072,CN(CCC1CO1)C=O,4.21421,0.66739,0.61662,4.3891,77.98,-0.242,0.0306,0.2726,1799.5928,0.169594,-440.283984,-440.273999,-440.273055,-440.320548,34.508,-1874.57646097,-1886.0856035391,-1897.347507562,-1741.016190392 -gdb_62073,CN(CCN1CC1)C=O,4.7997,0.65525,0.62206,4.1765,82.02,-0.2384,0.0311,0.2694,1815.5688,0.181883,-420.394681,-420.384668,-420.383724,-420.430992,35.168,-1931.768886248,-1944.149011309,-1956.003911337,-1791.31229176 -gdb_62074,OC(CCC1CC1)C=O,4.99866,0.61343,0.572,2.176,80.93,-0.2684,-0.0364,0.232,1927.1319,0.18048,-424.223581,-424.213637,-424.212693,-424.259711,35.865,-1985.2772061871,-1997.7012568781,-2009.556156906,-1845.067222736 -gdb_62075,OC(CCC1CO1)C=O,4.66643,0.63543,0.61819,3.0607,73.78,-0.2671,-0.039,0.228,1797.2008,0.15663,-460.145914,-460.136263,-460.135319,-460.181794,34.065,-1800.2072318351,-1811.037409666,-1821.706317684,-1672.9553092341 -gdb_62076,OC(CCN1CC1)C=O,5.18827,0.63549,0.59177,2.7333,78.07,-0.2367,-0.0377,0.199,1847.5705,0.168759,-440.257017,-440.247279,-440.246335,-440.292866,34.765,-1857.6544257671,-1869.3185630591,-1880.580467082,-1723.6454862541 -gdb_62077,OC(COC1CC1)C=O,3.36787,0.82867,0.77819,2.4215,73.03,-0.2477,-0.0378,0.2099,1518.7281,0.156556,-460.13663,-460.127056,-460.126112,-460.172443,34.318,-1794.3814382791,-1805.259934303,-1815.928842321,-1667.087472575 -gdb_62078,CC(=O)C(O)CCC=O,3.48979,0.70133,0.61886,2.6515,74.18,-0.251,-0.0386,0.2124,1753.1409,0.154999,-460.194189,-460.183664,-460.18272,-460.23146,36.059,-1830.5002288101,-1840.781963775,-1851.450871793,-1704.121171228 -gdb_62079,CC(=O)C(O)CNC=O,3.14602,0.85956,0.7065,1.2881,70.8,-0.2544,-0.0384,0.216,1543.0569,0.145204,-476.268253,-476.258135,-476.257191,-476.304909,34.977,-1728.3718840421,-1738.019834917,-1748.09574693,-1607.984282392 -gdb_62080,CC(=O)C(O)COC=N,2.84112,0.95821,0.77682,1.7393,71.35,-0.2659,-0.033,0.2329,1447.7864,0.14463,-476.234134,-476.224053,-476.223109,-476.270663,34.897,-1706.9619044711,-1716.633073179,-1726.708985192,-1586.4946091781 -gdb_62081,CC(=O)C(O)COC=O,4.06557,0.80094,0.70311,5.1904,67.28,-0.2741,-0.0474,0.2267,1540.8893,0.132192,-496.135973,-496.126028,-496.125084,-496.17207,34.065,-1657.6359320171,-1666.503889205,-1675.986805213,-1543.635116969 -gdb_62082,CC(CCC=O)C(C)=O,3.45381,0.66372,0.62382,3.5091,80.72,-0.2452,-0.0227,0.2225,1832.9372,0.178249,-424.262902,-424.251778,-424.250834,-424.301056,37.911,-2009.9514875761,-2021.6350776471,-2033.489977675,-1871.0115823411 -gdb_62083,CC(CCC=O)C(N)=O,3.26032,0.67979,0.64211,3.5978,77.28,-0.2464,-0.0214,0.2251,1768.3165,0.167975,-440.33539,-440.324327,-440.323383,-440.373842,37.569,-1906.8341886241,-1917.666876491,-1928.928780514,-1774.4586550381 -gdb_62084,CC(CNC=[NH2+])C([O-])=O,2.74678,1.04245,0.80571,8.1756,76.87,-0.2273,0.0121,0.2394,1418.926,0.15793,-456.361515,-456.351721,-456.350777,-456.396483,35.557,-1774.623689905,-1785.3635064401,-1796.032414458,-1646.43928893 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-gdb_62089,CC(COC=O)C(C)=O,4.21977,0.71213,0.66599,3.5856,73.8,-0.2576,-0.0269,0.2307,1682.6819,0.155319,-460.208644,-460.197956,-460.197012,-460.24628,35.927,-1839.5708714051,-1849.750322403,-1860.419230421,-1713.420854608 -gdb_62090,CC(COC=O)C(N)=O,4.24511,0.71616,0.68862,4.6886,70.23,-0.2594,0.008,0.2674,1621.4265,0.145101,-476.281206,-476.270647,-476.269703,-476.318896,35.552,-1736.5000081191,-1745.871227525,-1755.947139538,-1616.7612507751 -gdb_62091,CC(NCC=O)C(C)=O,3.696,0.6943,0.64045,4.2528,77.51,-0.2332,-0.0243,0.2089,1764.3456,0.166608,-440.301537,-440.290588,-440.289644,-440.339009,37.431,-1885.591126447,-1896.4953503401,-1907.757254363,-1752.600634041 -gdb_62092,CC(NCC=O)C(N)=O,3.67233,0.70098,0.65148,5.2172,73.93,-0.231,-0.0221,0.2089,1712.7909,0.15652,-456.37368,-456.362957,-456.362013,-456.410948,36.961,-1782.25733689,-1792.414197564,-1803.083105582,-1655.516206615 -gdb_62093,CC([NH2+]CC=O)C([O-])=O,3.63017,0.73653,0.63151,2.4187,69.77,-0.2598,-0.0471,0.2127,1677.4894,0.145336,-476.255953,-476.246002,-476.245058,-476.292431,34.277,-1720.6535233421,-1730.40626822,-1740.4821802331,-1600.1542250901 -gdb_62094,CC(OCC=O)C(C)=O,3.73346,0.8094,0.69673,1.8821,73.1,-0.2485,-0.0369,0.2116,1577.7484,0.153731,-460.178647,-460.167966,-460.167022,-460.216325,36.525,-1820.7474839321,-1830.931327493,-1841.600235511,-1694.6238225131 -gdb_62095,CC(OCC=O)C(N)=O,3.95058,0.80256,0.70253,2.9301,69.49,-0.2474,-0.0385,0.2089,1545.2882,0.143982,-476.253485,-476.243128,-476.242183,-476.290497,35.899,-1719.1048311301,-1728.6028073541,-1738.6780918581,-1598.940622684 -gdb_62096,CC(=O)N(C)CCC=O,3.41996,0.78643,0.67993,4.0046,78.19,-0.2404,-0.0234,0.217,1653.6696,0.167831,-440.324416,-440.313538,-440.312594,-440.362258,36.634,-1899.947904858,-1910.89668189,-1922.158585913,-1767.189590782 -gdb_62097,CN(CCC=O)C(=O)N,3.52134,0.78948,0.67962,4.6557,74.35,-0.2366,-0.0214,0.2152,1617.5062,0.157523,-456.387213,-456.376661,-456.375717,-456.424513,36.028,-1790.749416187,-1801.0135809,-1811.682488918,-1664.0283662 -gdb_62098,NC(=O)C(O)CCC=O,3.61382,0.69841,0.62723,3.6642,70.44,-0.2493,-0.022,0.2272,1716.5443,0.144937,-476.26639,-476.256132,-476.255187,-476.303124,35.628,-1727.2028347751,-1736.76293439,-1746.838218894,-1606.864178827 -gdb_62099,NC(=O)C(O)CNC=O,2.64021,1.17742,0.85904,3.8216,65.92,-0.259,0.0029,0.2619,1285.1855,0.136127,-492.344177,-492.334971,-492.334027,-492.37876,33.551,-1627.4107060141,-1636.741764844,-1646.224680852,-1512.099652174 -gdb_62100,NC(=O)C(O)COC=N,3.02156,0.96241,0.78444,2.3032,67.61,-0.2658,0.0027,0.2684,1412.7552,0.134962,-492.310088,-492.300536,-492.299592,-492.34577,33.958,-1606.0195517131,-1615.133492429,-1624.616408437,-1491.398130264 -gdb_62101,NC(=O)C(O)COC=O,3.20707,0.90281,0.73772,0.8594,63.29,-0.2745,-0.012,0.2625,1446.2084,0.12255,-512.212385,-512.202907,-512.201963,-512.248248,33.106,-1556.9809783811,-1565.252802019,-1574.142722022,-1449.210700194 -gdb_62102,NC(CNC=[NH2+])C([O-])=O,2.33111,1.06487,0.93476,3.5703,71.77,-0.2359,0.0194,0.2553,1335.0923,0.148372,-472.441663,-472.43212,-472.431175,-472.476835,34.639,-1676.313109893,-1686.321250934,-1696.396535438,-1554.634094721 -gdb_62103,[NH3+]C(CNC=O)C([O-])=O,3.45779,0.92909,0.78324,4.8604,65.42,-0.2459,0.002,0.2479,1395.0697,0.136668,-492.341475,-492.332244,-492.3313,-492.376477,32.836,-1625.7151766961,-1635.030547801,-1644.5134638091,-1510.667049127 -gdb_62104,[NH3+]C(COC=N)C([O-])=O,3.43022,0.94544,0.79948,5.9284,65.86,-0.2441,0.0001,0.2442,1382.2803,0.136526,-492.313936,-492.304861,-492.303916,-492.348825,32.459,-1608.4342063451,-1617.8474688541,-1627.329757353,-1493.315170259 -gdb_62105,[NH3+]C(COC=O)C([O-])=O,3.87741,0.769,0.68321,2.0716,62.91,-0.2687,-0.0128,0.2559,1552.5517,0.123415,-512.207773,-512.198439,-512.197495,-512.243566,32.037,-1554.0869068731,-1562.4490918071,-1571.3390118101,-1446.2727030561 -gdb_62106,OC(CNC=[NH2+])C([O-])=O,2.50006,1.50011,1.09216,1.7438,64.93,-0.2524,0.0061,0.2585,1106.5974,0.137491,-492.305998,-492.297435,-492.296491,-492.339778,32.032,-1603.453039903,-1613.1875870201,-1622.670503028,-1487.638096336 -gdb_62107,CC(CCC=O)C1CC1,3.69485,0.65757,0.58709,2.8688,87.61,-0.247,-0.0185,0.2285,1908.3625,0.203437,-388.293814,-388.283275,-388.282331,-388.330675,37.763,-2165.682278633,-2179.5106944661,-2192.551586504,-2012.816066161 -gdb_62108,CC(CCC=O)C1CO1,3.61199,0.67464,0.597,3.2583,80.45,-0.2492,-0.0206,0.2287,1836.9743,0.179564,-424.216504,-424.20619,-424.205246,-424.253304,36.018,-1980.8363249941,-1993.0281973551,-2004.883097383,-1841.0467725731 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-gdb_62337,CC1(C#C)C2N1CC2=O,3.81907,1.12679,1.09516,2.0295,77.53,-0.2468,-0.0365,0.2102,1141.72,0.121686,-400.679409,-400.671008,-400.670064,-400.712168,31.983,-1632.5612998861,-1641.510833244,-1650.400753247,-1523.6113047791 -gdb_62338,CC1(C#C)C2NC(=O)C12,3.87093,1.13512,1.08723,3.3013,77.24,-0.2448,-0.0118,0.233,1136.6384,0.122692,-400.70725,-400.698893,-400.697949,-400.739906,31.963,-1650.031777955,-1659.0089217091,-1667.898841712,-1541.0171494211 -gdb_62339,CC1(C#C)C2OC(=N)C12,3.96857,1.13733,1.08794,2.1391,78.67,-0.2521,-0.004,0.2481,1141.1115,0.122195,-400.684115,-400.675746,-400.674802,-400.716822,31.924,-1635.5143572401,-1644.4839708861,-1653.373890889,-1526.531731665 -gdb_62340,CC1(C#C)C2OC(=O)C12,4.0095,1.13626,1.0843,3.7273,72.96,-0.2666,-0.0207,0.2458,1121.4055,0.110188,-420.587254,-420.579065,-420.578121,-420.61986,30.873,-1587.004146486,-1595.1981590081,-1603.4950830061,-1484.6957066351 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-gdb_62373,CC1(C#N)C2CC1C=C2,2.57508,1.84907,1.36615,4.0494,79.84,-0.2445,-0.0053,0.2391,982.5531,0.148655,-364.79318,-364.785515,-364.784571,-364.824874,30.699,-1840.286859174,-1851.475972153,-1861.551884166,-1717.553628882 -gdb_62374,CC1(C#N)C2NC1C=C2,2.5956,1.87256,1.37178,3.3904,76.12,-0.2359,-0.0184,0.2175,961.1611,0.137289,-380.833626,-380.826102,-380.825157,-380.865207,29.922,-1717.062916844,-1727.451328339,-1736.933616838,-1600.636152002 -gdb_62375,CC1(C#N)C2OC1C=C2,2.62009,1.87057,1.36721,2.1671,72.23,-0.2572,-0.0234,0.2338,947.7067,0.124159,-400.711399,-400.703929,-400.702985,-400.742976,29.407,-1652.635312796,-1662.1690570331,-1671.058977036,-1542.943602051 -gdb_62376,NC1(C#N)C2CC1C=C2,2.63438,1.84565,1.37857,2.9901,76.56,-0.2421,-0.0059,0.2362,957.4676,0.13776,-380.840606,-380.833079,-380.832135,-380.872154,30.223,-1721.442929664,-1731.829458632,-1741.31237464,-1604.995457025 -gdb_62377,NC1(C#N)C2NC1C=C2,2.65439,1.87711,1.38499,3.7327,73.62,-0.2361,-0.0174,0.2188,935.0049,0.126481,-396.880697,-396.873413,-396.872469,-396.911995,29.411,-1597.996221639,-1607.646055041,-1616.535975044,-1487.769245717 -gdb_62378,NC1(C#N)C2OC1C=C2,2.68242,1.87245,1.37956,2.5201,69.69,-0.2543,-0.0232,0.2311,922.0771,0.113326,-416.757501,-416.750247,-416.749303,-416.788831,28.935,-1532.96056137,-1541.740667298,-1550.037591296,-1429.491229869 -gdb_62379,OC1(C#C)C2CC1C=C2,2.68256,1.81132,1.36584,1.0756,78.59,-0.2292,0.0084,0.2376,966.9394,0.135128,-384.613205,-384.605424,-384.60448,-384.644871,31.637,-1739.621865394,-1749.8496345851,-1759.332550593,-1623.608628983 -gdb_62380,OC1(C#C)C2NC1C=C2,2.69179,1.8454,1.37466,2.3003,74.71,-0.2299,-0.0068,0.2232,943.7351,0.124391,-400.655451,-400.648126,-400.647181,-400.686753,30.124,-1617.5274392641,-1627.1521723061,-1636.0414648,-1507.663163544 -gdb_62381,OC1(C#C)C2OC1C=C2,2.75097,1.82482,1.36633,3.0613,71.13,-0.2406,-0.0069,0.2337,932.8816,0.110336,-420.527322,-420.519459,-420.518515,-420.559596,30.474,-1549.3962770981,-1557.794857554,-1566.091781552,-1446.879504259 -gdb_62382,OC1(C#N)C2CC1C=C2,2.67569,1.84613,1.38515,3.162,73.18,-0.2483,-0.0088,0.2395,938.499,0.124872,-400.720542,-400.71315,-400.712206,-400.75198,29.52,-1658.372627583,-1667.955317522,-1676.845237525,-1548.593693087 -gdb_62383,OC1(C#N)C2NC1C=C2,2.68752,1.87957,1.39269,4.7173,69.48,-0.2487,-0.0238,0.2249,916.0238,0.113987,-416.761944,-416.754943,-416.753998,-416.793088,28.145,-1535.7485838571,-1544.687449562,-1552.983746051,-1432.1625356821 -gdb_62384,OC1(C#N)C2OC1C=C2,2.73956,1.86088,1.38551,1.226,65.83,-0.2607,-0.0254,0.2354,904.7941,0.10015,-436.632387,-436.62506,-436.624116,-436.663917,28.357,-1466.721338839,-1474.5670838661,-1482.2710118591,-1370.115073271 -gdb_62385,CC1(C#C)C2CC1CC2,2.42918,1.7737,1.32702,0.5264,87.65,-0.2521,0.0484,0.3005,1056.4025,0.183505,-349.915819,-349.907579,-349.906635,-349.947885,33.831,-2065.505486855,-2079.0000679001,-2090.854967928,-1923.257354172 -gdb_62386,CC1(C#C)C2CC1OC2,2.51671,1.80642,1.33961,1.7849,80.78,-0.2362,0.0426,0.2788,1014.3506,0.159126,-385.830806,-385.82272,-385.821776,-385.862888,32.462,-1875.8258313891,-1887.6393158231,-1898.308223841,-1746.7026769501 -gdb_62387,CC1(C#C)C2CCC1O2,3.07907,1.50067,1.27912,1.9415,80.73,-0.251,0.0532,0.3042,1051.5415,0.159023,-385.835866,-385.827748,-385.826804,-385.867967,32.596,-1879.0010269291,-1890.7944310751,-1901.463339093,-1749.8897951611 -gdb_62388,CC1(C#N)C2CC1CC2,2.42797,1.80219,1.34315,3.9596,82.04,-0.295,0.0297,0.3247,1028.7756,0.173327,-366.025219,-366.01731,-366.016366,-366.057168,31.726,-1985.550800111,-1998.3639063821,-2009.625810405,-1849.606622842 -gdb_62389,CC1(C#N)C2CC1OC2,2.52114,1.83098,1.35511,4.7123,75.25,-0.2562,0.0227,0.279,987.534,0.148887,-401.93914,-401.931399,-401.930454,-401.971053,30.389,-1795.202220051,-1806.3430148371,-1816.418299341,-1672.350390558 -gdb_62390,CC1(C#N)C2CCC1N2,3.0106,1.51898,1.28856,3.662,78.91,-0.2475,0.033,0.2806,1037.5874,0.161826,-382.06263,-382.054811,-382.053867,-382.094576,31.07,-1860.422367966,-1872.402769794,-1883.071677812,-1730.8536821371 -gdb_62391,CC1(C#N)C2CCC1O2,3.07415,1.5176,1.29101,4.9771,75.24,-0.2695,0.0342,0.3037,1023.8731,0.148769,-401.94448,-401.936701,-401.935757,-401.976434,30.51,-1798.553118111,-1809.6700675551,-1819.745979568,-1675.727016487 -gdb_62392,CC1(C#N)C2CN1CC2,2.50006,1.84983,1.38415,3.9025,78.53,-0.2468,0.0126,0.2594,993.2221,0.161589,-382.050184,-382.04243,-382.041486,-382.082014,30.91,-1852.612390952,-1864.6335808651,-1875.302488883,-1722.9709140791 -gdb_62393,NC1(C#N)C2CC1CC2,2.47797,1.79557,1.35226,2.8887,78.74,-0.2648,0.0265,0.2914,1004.7797,0.162424,-382.071559,-382.063824,-382.06288,-382.103302,31.253,-1866.025395827,-1878.058508411,-1888.727416429,-1736.329325671 -gdb_62394,NC1(C#N)C2CC1OC2,2.57226,1.82734,1.36539,3.7719,71.95,-0.2552,0.0196,0.2747,963.027,0.138064,-417.985579,-417.978038,-417.977093,-418.017238,29.871,-1675.738939158,-1686.1160554911,-1695.59834399,-1559.105096346 -gdb_62395,NC1(C#N)C2CCC1N2,3.10031,1.51938,1.30287,2.7575,75.93,-0.2466,0.0248,0.2714,1012.421,0.150764,-398.110111,-398.102364,-398.10142,-398.141983,30.688,-1741.612951451,-1752.7493536741,-1762.825265687,-1618.375203923 -gdb_62396,NC1(C#N)C2CCC1O2,3.16171,1.52018,1.30592,4.0431,72.14,-0.2662,0.0257,0.292,998.3918,0.137792,-417.991594,-417.983896,-417.982951,-418.023477,30.084,-1679.513405793,-1689.7920032131,-1699.274291712,-1563.020124997 -gdb_62397,OC1(C#C)C2CC1CC2,2.50515,1.7727,1.34176,1.1754,80.48,-0.2512,0.0351,0.2863,1013.2582,0.159763,-385.842433,-385.834452,-385.833508,-385.874286,32.652,-1883.1218785321,-1895.0012514111,-1905.670159429,-1753.8550245321 -gdb_62398,OC1(C#C)C2CC1OC2,2.59973,1.80363,1.35385,0.7512,73.74,-0.2325,0.0311,0.2636,971.5037,0.135475,-421.756999,-421.749223,-421.748278,-421.788769,31.222,-1693.1780417771,-1703.4083210041,-1712.890609503,-1576.9740426301 -gdb_62399,OC1(C#C)C2CCC1O2,3.23555,1.5084,1.30302,1.5772,74.05,-0.2529,0.0288,0.2818,1005.5834,0.135083,-421.766323,-421.758252,-421.757308,-421.798595,31.546,-1699.0289356931,-1709.0740997651,-1718.557015773,-1583.1399460641 -gdb_62400,OC1(C#N)C2CC1CC2,2.50332,1.79908,1.35757,3.3988,75,-0.2852,0.0164,0.3017,986.1189,0.149451,-401.949561,-401.941931,-401.940987,-401.981254,30.591,-1801.74149134,-1812.9519396251,-1823.027851638,-1678.751609867 -gdb_62401,OC1(C#N)C2CC1OC2,2.60211,1.82792,1.36963,3.6027,68.32,-0.2552,0.0114,0.2666,944.9381,0.125136,-437.862897,-437.855478,-437.854534,-437.894487,29.172,-1611.025818515,-1620.5909382021,-1629.480858205,-1501.0862417151 -gdb_62402,OC1(C#N)C2CCC1N2,3.16157,1.52374,1.31254,2.6,72.38,-0.253,0.0086,0.2616,992.4794,0.137897,-417.990609,-417.982996,-417.982052,-418.022364,29.985,-1678.895309428,-1689.2272451131,-1698.710161121,-1562.32170748 -gdb_62403,OC1(C#N)C2CCC1O2,3.22812,1.52387,1.31503,3.7287,68.67,-0.2735,0.0086,0.2821,978.6757,0.124892,-437.871699,-437.864108,-437.863164,-437.9035,29.41,-1616.549152733,-1626.006340872,-1634.896260875,-1506.7419803321 -gdb_62404,CC1(C#C)C2CC2C1=O,2.36127,1.52818,1.35707,3.1028,79.24,-0.2364,-0.0205,0.2159,1047.8927,0.133703,-384.645631,-384.636984,-384.63604,-384.678575,32.9,-1759.969472228,-1769.6538186251,-1779.136734633,-1644.7581923191 -gdb_62405,CC1(C#C)C2CN2C1=O,2.45559,1.51243,1.38171,3.6937,75.08,-0.2441,-0.0221,0.222,1023.5357,0.122092,-400.690357,-400.681835,-400.680891,-400.723239,31.963,-1639.4312684181,-1648.3048731871,-1657.19479319,-1530.5584569181 -gdb_62406,CC1(C#C)C2NC2C1=O,2.38256,1.54437,1.3587,3.5268,75.75,-0.2373,-0.0288,0.2085,1026.1765,0.121991,-400.679754,-400.671198,-400.670254,-400.71267,32.239,-1632.777790491,-1641.6300599541,-1650.519979957,-1523.9263142971 -gdb_62407,CC1(C#C)C2OC2C1=O,2.40088,1.54919,1.36364,2.4888,71.77,-0.2435,-0.0406,0.2029,1007.3493,0.109264,-420.560745,-420.552292,-420.551348,-420.593637,31.426,-1570.3695104051,-1578.3978605511,-1586.6947845491,-1468.2405381281 -gdb_62408,CC1(C#C)N2CC2C1=O,2.36716,1.59251,1.37675,2.0104,76.06,-0.2432,-0.0331,0.2101,1016.8233,0.121726,-400.67937,-400.670861,-400.669917,-400.712192,32.092,-1632.536827035,-1641.4185894211,-1650.308509424,-1523.6263649951 -gdb_62409,CC1(C#N)C2CC2C1=O,2.36369,1.54123,1.36506,5.2889,73.8,-0.2615,-0.04,0.2215,1023.3142,0.123443,-400.752064,-400.743772,-400.742828,-400.784844,30.799,-1678.1529662811,-1687.17089812,-1696.060818123,-1569.2161488631 -gdb_62410,CC1(C#N)C2CN2C1=N,2.45037,1.52181,1.38337,5.0749,74.49,-0.2701,-0.0211,0.2491,1016.425,0.12413,-396.898006,-396.889785,-396.888841,-396.93063,30.693,-1608.85777492,-1617.9196323891,-1626.809552392,-1499.462875932 -gdb_62411,CC1(C#N)C2CN2C1=O,2.4634,1.52211,1.38701,5.4426,69.78,-0.2689,-0.0424,0.2265,999.8382,0.111804,-416.794966,-416.786806,-416.785862,-416.827655,29.886,-1556.470186055,-1564.6817688291,-1572.978692827,-1453.853639285 -gdb_62412,CC1(C#N)C2NC2C1=O,2.38523,1.55768,1.36587,5.0048,70.37,-0.2612,-0.0483,0.2129,1001.7619,0.1117,-416.785754,-416.777556,-416.776612,-416.818493,30.15,-1550.689573147,-1558.877310579,-1567.174234577,-1448.104401827 -gdb_62413,CC1(C#N)C2OC2C1=O,2.40697,1.56111,1.36923,3.3748,66.47,-0.269,-0.0608,0.2082,983.4798,0.098944,-436.665577,-436.657477,-436.656533,-436.698293,29.357,-1487.548362549,-1494.909043119,-1502.612971112,-1391.686322655 -gdb_62414,CC1(C#N)N2CC2C1=O,2.36982,1.60545,1.38372,5.1483,70.6,-0.2675,-0.0535,0.214,993.2034,0.111359,-416.783846,-416.775671,-416.774727,-416.816519,30.069,-1549.492285975,-1557.694456114,-1565.991380112,-1446.8656990611 -gdb_62415,NC1(C#C)C2CN2C1=O,2.53021,1.52519,1.37513,3.6693,71.9,-0.2459,-0.0245,0.2214,1000.1999,0.111337,-416.734713,-416.72634,-416.725396,-416.767473,31.398,-1518.660886278,-1526.738809635,-1535.035733633,-1416.088892647 -gdb_62416,NC1(C#N)C2CN2C1=N,2.49016,1.53612,1.38116,4.5584,71.03,-0.254,-0.0303,0.2236,993.5986,0.112941,-412.936519,-412.928352,-412.927408,-412.969143,30.424,-1484.420857693,-1492.627420395,-1500.924344393,-1381.403332672 -gdb_62417,NC1(C#N)C2CN2C1=O,2.49643,1.54022,1.39266,4.9494,66.4,-0.2557,-0.0488,0.207,975.8647,0.10067,-432.835848,-432.827719,-432.826775,-432.868553,29.611,-1433.519837649,-1440.861692949,-1448.565620942,-1337.29070499 -gdb_62418,OC1(C#C)C2CC2C1=O,2.46294,1.56098,1.34023,2.1445,72.38,-0.2333,-0.027,0.2063,1007.299,0.110019,-420.569962,-420.561539,-420.560595,-420.602808,31.654,-1576.153260858,-1584.2004362741,-1592.497360272,-1473.9954231671 -gdb_62419,OC1(C#C)C2CN2C1=N,2.55282,1.5247,1.36948,4.0966,73.1,-0.2494,-0.0165,0.2328,1000.6456,0.110673,-416.713914,-416.705582,-416.704637,-416.74662,31.488,-1505.6093265871,-1513.7129778131,-1522.009274302,-1403.0034474701 -gdb_62420,OC1(C#C)C2CN2C1=O,2.55734,1.54372,1.36544,2.8052,68.33,-0.2437,-0.0312,0.2125,983.4819,0.098417,-436.613243,-436.604962,-436.604018,-436.645995,30.696,-1454.7083065431,-1461.955407984,-1469.659335977,-1358.8688569731 -gdb_62421,OC1(C#C)C2NC2C1=O,2.44823,1.56987,1.35938,3.1776,68.84,-0.2323,-0.036,0.1962,986.3126,0.098034,-436.598394,-436.589967,-436.589023,-436.631341,31.122,-1445.390425402,-1452.545910529,-1460.249838522,-1349.6733400871 -gdb_62422,OC1(C#C)C2OC2C1=O,2.46722,1.57423,1.36517,2.8311,64.94,-0.2391,-0.047,0.192,967.6543,0.085351,-456.479047,-456.470737,-456.469793,-456.511951,30.275,-1382.7700472741,-1389.11039821,-1396.221330198,-1293.763543205 -gdb_62423,OC1(C#N)C2CC2C1=O,2.45968,1.57237,1.35285,4.2166,67.01,-0.2588,-0.0486,0.2102,982.4814,0.099639,-436.674083,-436.666031,-436.665087,-436.706726,29.597,-1492.885954103,-1500.276755105,-1507.980683098,-1396.9781060521 -gdb_62424,OC1(C#N)C2CN2C1=N,2.55553,1.5371,1.37715,4.2946,67.94,-0.2705,-0.0378,0.2327,976.3744,0.100212,-432.816728,-432.80876,-432.807816,-432.849218,29.489,-1421.5218655691,-1428.964749818,-1436.668677811,-1325.157818475 -gdb_62425,OC1(C#N)C2CN2C1=O,2.56005,1.55212,1.37523,3.9833,63.08,-0.2683,-0.0537,0.2146,959.6121,0.087969,-452.715302,-452.707376,-452.706432,-452.747856,28.696,-1370.1470762301,-1376.7277631131,-1383.838695101,-1280.560753845 -gdb_62426,OC1(C#N)C2NC2C1=O,2.44442,1.58092,1.37616,3.8898,63.44,-0.2595,-0.0585,0.201,960.8973,0.08755,-452.702152,-452.694054,-452.693109,-452.734967,29.141,-1361.89533288,-1368.368088215,-1375.478392694,-1272.472790344 -gdb_62427,OC1(C#N)C2OC2C1=O,2.4677,1.58441,1.37908,2.1684,59.64,-0.2672,-0.0701,0.1971,943.0006,0.074849,-472.581497,-472.573522,-472.572577,-472.614245,28.303,-1298.4541729801,-1304.115559178,-1310.632867652,-1215.727151474 -gdb_62428,CC1(C#C)C2C=CCN12,3.78906,1.23161,1.19953,1.9209,84.78,-0.2172,-0.0006,0.2167,1104.9146,0.146669,-364.75641,-364.748183,-364.747238,-364.788652,32.474,-1817.2133532441,-1828.0498061651,-1838.125090669,-1694.8239978841 -gdb_62429,CC1(C#C)C2CC=CC12,3.64509,1.20187,1.17291,0.9416,88.24,-0.2219,0.0085,0.2304,1140.0047,0.158796,-348.72204,-348.713671,-348.712727,-348.754403,33.271,-1944.250040258,-1955.8865671541,-1966.555475172,-1815.5592395201 -gdb_62430,CC1(C#C)C2CN=CN12,3.92629,1.23425,1.1916,1.6766,80.22,-0.239,-0.0133,0.2258,1084.8404,0.13553,-380.817548,-380.809443,-380.808499,-380.849786,31.321,-1706.9738271421,-1716.9976559081,-1726.480571916,-1590.9593357131 -gdb_62431,CC1(C#C)C2OC=NC12,3.83396,1.27198,1.22223,1.0451,75.32,-0.2336,0.0019,0.2355,1050.3857,0.123586,-400.708245,-400.700233,-400.699289,-400.740634,30.466,-1650.65614941,-1659.8497837691,-1668.739703772,-1541.4739759731 -gdb_62432,CC1(C#N)C2C=CCN12,3.77721,1.24064,1.20748,5.3371,78.76,-0.2404,-0.0173,0.2231,1076.6707,0.136489,-380.863911,-380.856048,-380.855104,-380.895988,30.317,-1736.067026909,-1746.242712853,-1755.725628861,-1619.951506531 -gdb_62433,CC1(C#N)C2CC=CC12,3.63562,1.21139,1.18089,4.5073,82.17,-0.2466,-0.0074,0.2392,1110.8512,0.148707,-364.830791,-364.822802,-364.821858,-364.862995,31.035,-1863.888100173,-1874.8739002361,-1884.949812249,-1741.474899471 -gdb_62434,CC1(C#N)C2CN=CN12,3.91319,1.24402,1.19957,3.0639,74.26,-0.2629,-0.0311,0.2318,1056.5057,0.125244,-396.923036,-396.91529,-396.914346,-396.955109,29.218,-1624.5643251901,-1633.9242494341,-1642.814169437,-1514.823668743 -gdb_62435,CC1(C#N)C2OC=NC12,3.83287,1.28118,1.23026,3.4643,69.71,-0.263,-0.0157,0.2473,1022.3674,0.113376,-416.814694,-416.80704,-416.806096,-416.846984,28.274,-1568.849683607,-1577.378785935,-1585.675709933,-1465.982760746 -gdb_62436,NC1(C#C)C2OC=NC12,3.99705,1.27922,1.24363,1.7405,72.27,-0.2312,0.0109,0.2421,1022.2317,0.112822,-416.752834,-416.745088,-416.744144,-416.784771,29.936,-1530.031976867,-1538.5033483671,-1546.800272365,-1426.943543329 -gdb_62437,NC1(C#N)C2CC=CC12,3.76476,1.22482,1.20137,4.7406,79.03,-0.2334,-0.0112,0.2222,1079.5446,0.137543,-380.872444,-380.864553,-380.863609,-380.904556,30.663,-1741.421561206,-1751.579676898,-1761.062592906,-1625.328003643 -gdb_62438,NC1(C#N)C2OC=NC12,4.00032,1.28695,1.25086,2.674,66.68,-0.2594,-0.0072,0.2522,994.8062,0.102579,-432.859081,-432.851727,-432.850783,-432.890809,27.78,-1448.098754246,-1455.926929021,-1463.630857014,-1351.256545294 -gdb_62439,OC1(C#C)C2CC=CC12,3.88924,1.21662,1.19923,0.9458,81.43,-0.2201,0.0111,0.2312,1091.1231,0.134956,-384.645573,-384.637449,-384.636505,-384.677751,32.066,-1759.9330767061,-1769.9456103101,-1779.428526318,-1644.241124903 -gdb_62440,OC1(C#C)C2NC=NC12,4.05431,1.27362,1.25038,1.7497,73.02,-0.2126,0.0101,0.2227,1020.2757,0.111993,-416.755384,-416.747292,-416.746348,-416.78779,30.769,-1531.632124817,-1539.886378203,-1548.183302201,-1428.837993 -gdb_62441,OC1(C#C)C2OC=NC12,4.11214,1.28189,1.25466,2.4598,68.61,-0.2355,0.0042,0.2397,1002.4973,0.099831,-436.628519,-436.620865,-436.61992,-436.660451,29.167,-1464.2941340271,-1471.934683611,-1479.637984095,-1367.940127077 -gdb_62442,OC1(C#N)C2CC=CC12,3.87391,1.23166,1.21926,5.3974,75.12,-0.2503,-0.0199,0.2304,1055.6814,0.124689,-400.751656,-400.743943,-400.742999,-400.7836,29.841,-1677.896942609,-1687.2782021591,-1696.168122162,-1568.435527667 -gdb_62443,OC1(C#N)C2NC=NC12,4.05433,1.28156,1.25732,4.6562,67.4,-0.237,-0.007,0.2299,993.0345,0.101845,-432.861498,-432.85386,-432.852916,-432.893495,28.568,-1449.615443499,-1457.265405718,-1464.969333711,-1352.942034468 -gdb_62444,OC1(C#N)C2OC=NC12,4.10815,1.29044,1.26209,3.674,63.09,-0.2653,-0.0153,0.2501,975.2835,0.089586,-452.732903,-452.725656,-452.724712,-452.7646,26.99,-1381.1918621391,-1388.1986276331,-1395.309559621,-1291.067764541 -gdb_62445,CC1(C#C)C2CCCC12,3.39091,1.15225,1.12995,1.1333,89.06,-0.2332,0.0595,0.2927,1210.3067,0.18273,-349.927284,-349.918273,-349.917329,-349.960622,34.896,-2072.69987754,-2085.7106491461,-2097.565549174,-1931.2499363051 -gdb_62446,CC1(C#C)C2CCCN12,3.52882,1.1782,1.1549,2.0306,85.6,-0.2233,0.0477,0.271,1174.7022,0.170704,-365.962721,-365.95385,-365.952905,-365.995937,34.112,-1946.332742629,-1958.5421852421,-1969.803461756,-1811.1836192631 -gdb_62447,CC1(C#C)C2CCOC12,3.6002,1.16624,1.13829,1.6483,82.47,-0.2278,0.0481,0.2758,1164.6594,0.158495,-385.845866,-385.837164,-385.83622,-385.878967,33.332,-1885.2761169291,-1896.7030558191,-1907.371963837,-1756.7923941611 -gdb_62448,CC1(C#C)C2COCC12,3.5797,1.18681,1.14901,0.9367,82.07,-0.2425,0.0517,0.2941,1148.0395,0.158968,-385.849375,-385.840857,-385.839913,-385.882027,33.055,-1887.4780460101,-1899.0204465561,-1909.689354574,-1758.7125717011 -gdb_62449,CC1(C#C)C2OCOC12,3.7372,1.20389,1.16291,0.7728,75.32,-0.2365,0.0393,0.2758,1108.9124,0.134212,-421.766032,-421.7575,-421.756556,-421.799168,31.817,-1698.8463305741,-1708.6022129971,-1718.085129005,-1583.4995087211 -gdb_62450,CC1(C#N)C2CCCC12,3.37903,1.1616,1.1375,4.64,83.28,-0.2726,0.0412,0.3138,1180.3848,0.172683,-366.036527,-366.027907,-366.026963,-366.069694,32.65,-1992.646671883,-2005.0136192551,-2016.275523278,-1857.4668005761 -gdb_62451,CC1(C#N)C2CCCN12,3.51365,1.18767,1.16256,5.4212,79.84,-0.2473,0.0282,0.2754,1145.4521,0.160543,-382.070736,-382.062231,-382.061287,-382.103802,31.952,-1865.50895592,-1877.0588865741,-1887.727794592,-1736.643080171 -gdb_62452,CC1(C#N)C2CCOC12,3.59428,1.1745,1.14625,4.5829,76.7,-0.2548,0.0289,0.2838,1134.8942,0.148385,-401.954055,-401.945716,-401.944771,-401.987049,31.117,-1804.561516786,-1815.3270611901,-1825.402345694,-1682.3880245221 -gdb_62453,CC1(C#N)C2COCC12,3.56585,1.1977,1.15731,3.2291,76.45,-0.2679,0.0327,0.3006,1117.9951,0.148876,-401.95768,-401.949552,-401.948608,-401.990143,30.831,-1806.836236911,-1817.734185714,-1827.810097727,-1684.329537368 -gdb_62454,CC1(C#N)C2OCOC12,3.73922,1.21102,1.17004,3.6541,69.7,-0.268,0.0193,0.2873,1080.3413,0.124012,-437.872866,-437.86467,-437.863726,-437.905992,29.65,-1617.281455736,-1626.35900093,-1635.248920933,-1508.30573276 -gdb_62455,NC1(C#N)C2CCCC12,3.50635,1.17409,1.1592,3.4624,80.28,-0.2647,0.0313,0.296,1147.8706,0.161936,-382.084451,-382.076149,-382.075205,-382.117052,32.08,-1874.115241855,-1885.792556836,-1896.461464854,-1744.957574421 -gdb_62456,NC1(C#N)C2CCOC12,3.66095,1.1997,1.18042,3.5475,73.53,-0.2457,0.0226,0.2683,1096.111,0.137782,-418.000013,-417.991922,-417.990978,-418.032542,30.579,-1684.796404064,-1694.828390447,-1704.311306455,-1568.708494082 -gdb_62457,NC1(C#N)C2COCC12,3.72504,1.18184,1.15995,1.8459,73.4,-0.2503,0.0245,0.2749,1102.0993,0.137459,-417.999836,-417.991624,-417.99068,-418.032569,30.604,-1684.685334971,-1694.641392765,-1704.124308773,-1568.725436825 -gdb_62458,NC1(C#N)C2OCOC12,3.81724,1.22912,1.19826,2.6591,66.62,-0.2506,0.0113,0.2619,1046.2523,0.113396,-453.915654,-453.907752,-453.906808,-453.948104,29.163,-1495.527139484,-1503.899992071,-1512.196916069,-1392.504594391 -gdb_62459,OC1(C#C)C2CCCC12,3.59252,1.17865,1.16703,1.1205,82.34,-0.2353,0.0351,0.2704,1151.6686,0.159127,-385.854113,-385.845542,-385.844598,-385.88685,33.533,-1890.451183652,-1901.960326221,-1912.629234239,-1761.7390476081 -gdb_62460,OC1(C#C)C2CCOC12,3.88061,1.18659,1.16967,2.1273,75.27,-0.2304,0.0327,0.2631,1108.2363,0.135089,-421.770076,-421.761897,-421.760953,-421.802588,31.719,-1701.3839769701,-1711.36137007,-1720.844286078,-1585.6455895011 -gdb_62461,OC1(C#C)C2COCC12,3.82432,1.1866,1.16862,2.0896,75.36,-0.2412,0.0292,0.2703,1106.0182,0.134769,-421.770444,-421.761999,-421.761055,-421.803245,31.966,-1701.6149002821,-1711.4253759881,-1720.908291996,-1586.057862914 -gdb_62462,OC1(C#C)C2OCOC12,3.9086,1.23086,1.20548,1.474,68.41,-0.2355,0.0167,0.2523,1051.2117,0.110668,-457.68473,-457.676555,-457.67561,-457.717341,30.526,-1511.4953610071,-1519.697531146,-1527.993827635,-1408.934035029 -gdb_62463,OC1(C#N)C2CCCC12,3.58077,1.18586,1.17343,4.0144,76.6,-0.2712,0.0157,0.2869,1123.4068,0.148979,-401.961118,-401.952954,-401.95201,-401.993641,31.321,-1808.993612853,-1819.868971332,-1829.944883345,-1686.5245638501 -gdb_62464,OC1(C#N)C2CCOC12,3.87059,1.19393,1.17823,5.0438,69.63,-0.261,0.0121,0.2731,1079.4339,0.124823,-437.876222,-437.868363,-437.867419,-437.908655,29.621,-1619.38737594,-1628.6763916671,-1637.56631167,-1509.976789227 -gdb_62465,OC1(C#N)C2COCC12,3.8035,1.19721,1.17599,2.8548,69.79,-0.2599,0.0098,0.2697,1076.8431,0.12454,-437.876555,-437.868509,-437.867565,-437.909114,29.819,-1619.596336437,-1628.768007981,-1637.657927984,-1510.264815858 -gdb_62466,OC1(C#N)C2OCOC12,3.9126,1.23677,1.21147,3.3439,62.93,-0.2592,-0.0043,0.2548,1024.091,0.1004,-473.789638,-473.781835,-473.780891,-473.822088,28.377,-1428.7219038351,-1436.268327069,-1443.972255062,-1332.436922875 -gdb_62467,CC1(C(=O)C=CC1=O)C,2.28264,1.7711,1.27232,1.3389,75.16,-0.2459,-0.0935,0.1524,1026.0689,0.134615,-421.887454,-421.878673,-421.877729,-421.92088,32.234,-1775.0397283721,-1784.639361054,-1794.122277062,-1659.874884129 -gdb_62468,CC1(O)C(=O)C=CC1=O,2.33961,1.80077,1.28777,2.6542,68.45,-0.2522,-0.1007,0.1515,983.5014,0.11088,-457.806952,-457.798507,-457.797563,-457.8401,30.978,-1588.1907660051,-1596.223508714,-1604.5204327121,-1485.96641236 -gdb_62469,CC1(C)C(=N)OC11CC1,2.34396,1.53271,1.28124,2.5225,80.57,-0.2479,0.0325,0.2804,1110.3525,0.169145,-403.143348,-403.134131,-403.133187,-403.176795,35.23,-1923.001958009,-1934.9936549991,-1946.255559022,-1787.7417655501 -gdb_62470,CC1(C(=O)CC12CC2)C,2.3642,1.45723,1.2401,2.6023,82.72,-0.2342,-0.018,0.2162,1141.7092,0.17995,-387.0937,-387.084146,-387.083201,-387.128096,36.297,-2040.4515625211,-2053.120969231,-2064.97524175,-1899.4095021361 -gdb_62471,CC1(C)C(=O)CC11CN1,2.39356,1.46952,1.24683,2.5713,79.13,-0.2367,-0.0232,0.2135,1116.2147,0.168618,-403.134886,-403.12545,-403.124506,-403.169265,35.444,-1917.6919768511,-1929.54624937,-1940.808153393,-1783.01662278 -gdb_62472,CC1(C)C(=O)CC11CO1,2.41571,1.4781,1.25134,2.1206,75.52,-0.2398,-0.0269,0.2129,1097.2338,0.155812,-423.017971,-423.008593,-423.007649,-423.052133,34.774,-1856.5977006111,-1867.5998159081,-1878.2687239261,-1728.5237412201 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-gdb_62477,CC1(O)C(=N)OC11CC1,2.40882,1.5606,1.29264,1.5738,73.75,-0.255,0.0198,0.2749,1065.9472,0.145214,-439.067691,-439.058587,-439.057643,-439.101185,34.19,-1739.1932767471,-1749.478149257,-1759.55406127,-1617.0775153111 -gdb_62478,CC1(O)C(=O)CC11CC1,2.39819,1.49823,1.26972,1.9283,76.03,-0.2337,-0.027,0.2067,1091.2938,0.156005,-423.019162,-423.009637,-423.008693,-423.053989,35.272,-1857.3450638301,-1868.254935304,-1878.923843322,-1729.6883979241 -gdb_62479,CC1(O)C(=O)CC11CN1,2.36001,1.54627,1.30612,2.0597,72.53,-0.2466,-0.0358,0.2108,1056.4818,0.14533,-439.061339,-439.052198,-439.051254,-439.09499,34.096,-1735.207339579,-1745.468994256,-1755.544906269,-1613.190097056 -gdb_62480,CC1(O)C(=O)CC11CO1,2.48076,1.50151,1.25708,2.1524,68.87,-0.2384,-0.0387,0.1997,1057.1373,0.132062,-458.937639,-458.928532,-458.927587,-458.971816,33.56,-1669.8554147741,-1679.249852013,-1688.732140512,-1554.905806118 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-gdb_62685,CC1(O)C2C3CC3C12C,2.39382,1.68821,1.28301,1.1594,82.6,-0.2019,0.0734,0.2753,1086.4416,0.180547,-387.010699,-387.001599,-387.000655,-387.04368,36.099,-1988.367688012,-2001.321983808,-2013.176883836,-1846.437702392 -gdb_62686,CC1(O)C2C3CC3C12O,2.48789,1.71667,1.30162,2.2058,74.69,-0.1926,0.0624,0.2551,1034.0092,0.157043,-422.935978,-422.92731,-422.926366,-422.96868,34.626,-1805.146355174,-1816.5940018611,-1827.262909879,-1676.156232643 -gdb_62687,CC1(O)C2C3CN3C12C,2.42161,1.74443,1.30772,2.4554,79.22,-0.2141,0.0619,0.276,1053.2217,0.168791,-403.049711,-403.04074,-403.039796,-403.082685,35.211,-1864.2438977761,-1876.3899619801,-1887.651866003,-1728.6868935601 -gdb_62688,CC1(O)C2C3NC3C12C,2.42099,1.72482,1.2925,1.701,79.75,-0.2026,0.07,0.2726,1060.0686,0.168765,-403.054202,-403.045266,-403.044322,-403.086842,35.47,-1867.062040695,-1879.230067714,-1890.491971737,-1731.295448473 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-gdb_62693,CC1(O)C2N3CC3C12O,2.50508,1.72661,1.32073,2.4754,71.61,-0.2078,0.0533,0.2611,1010.8095,0.145268,-438.973149,-438.964581,-438.963636,-439.005681,33.785,-1679.867320869,-1690.4885382031,-1700.563822707,-1557.147895775 -gdb_62694,CC1(C)C2C3CC=C1C23,3.08296,1.61714,1.37126,0.8636,89.13,-0.2055,-0.0268,0.1786,1040.1091,0.182068,-349.862257,-349.854266,-349.853322,-349.893886,33.171,-2031.894849797,-2045.5456805831,-2057.400580611,-1889.3724956811 -gdb_62695,CC1(C)C2C3N2CC=C13,3.12039,1.6551,1.40192,1.2239,84.97,-0.2081,-0.041,0.1671,1008.0996,0.170129,-365.892701,-365.884782,-365.883838,-365.924292,32.523,-1902.394562449,-1915.20139363,-1926.463297653,-1766.225736958 -gdb_62696,CC1(C)N2C3CC=C1C23,3.11135,1.67415,1.42925,0.6305,85.68,-0.205,-0.0321,0.1729,1000.5197,0.170251,-365.900342,-365.892399,-365.891454,-365.931955,32.563,-1907.189358718,-1919.9811296831,-1931.242406197,-1771.034338425 -gdb_62697,CC1(O)C2C3CC=C1C23,3.17011,1.62953,1.38053,1.5568,81.79,-0.215,-0.035,0.18,992.2592,0.158643,-385.79306,-385.785395,-385.784451,-385.824457,31.841,-1852.1398766751,-1864.217542398,-1874.886450416,-1722.586878571 -gdb_62698,CC1(O)C2C3CN=C1N23,3.31765,1.69019,1.40865,2.2124,73.3,-0.2379,-0.0466,0.1913,946.0024,0.135233,-417.902978,-417.8954,-417.894455,-417.934442,30.163,-1623.9060682491,-1634.259966749,-1643.742255248,-1507.1498611821 -gdb_62699,CC1(O)C2C3N2CC=C13,3.21114,1.66875,1.41428,0.5433,77.82,-0.2172,-0.0493,0.168,959.824,0.146684,-401.823654,-401.816064,-401.81512,-401.855006,31.19,-1722.733715677,-1733.969264322,-1744.045176335,-1599.529853635 -gdb_62700,CC1(C)C2C3C1CCN23,2.74907,1.6773,1.48318,1.4399,84.21,-0.2311,0.0839,0.315,1025.2809,0.195879,-367.184473,-367.176528,-367.175584,-367.216104,32.962,-2085.1414984831,-2099.7091199181,-2112.157015951,-1935.62681158 -gdb_62701,CC1(C)C2C3CCC1C23,2.6994,1.64448,1.45491,0.2182,87.82,-0.2482,0.0869,0.335,1055.1718,0.207656,-351.146908,-351.138837,-351.137893,-351.178607,33.844,-2210.173294242,-2225.5510297961,-2238.591921834,-2054.3239039841 -gdb_62702,CC1(C)C2C3CCC1N23,2.7672,1.65708,1.46342,1.672,83.88,-0.2273,0.0793,0.3066,1034.0305,0.196132,-367.192986,-367.184975,-367.184031,-367.224722,32.976,-2090.4834826001,-2105.0096884411,-2117.457584474,-1941.0346841421 -gdb_62703,CC1(C)C2C3COC1C23,2.79215,1.70153,1.48603,1.5769,80.76,-0.2332,0.0883,0.3215,1004.6934,0.183283,-387.068438,-387.060426,-387.059481,-387.100326,32.491,-2024.5994301631,-2038.2364557511,-2050.09072827,-1881.9835772061 -gdb_62704,CC1(C)C2C3OCC1C23,2.79925,1.69842,1.50383,1.4956,80.52,-0.2247,0.0893,0.314,997.8754,0.183534,-387.066064,-387.058299,-387.057355,-387.097538,32.25,-2023.109723797,-2036.901744108,-2048.756644136,-1880.234082114 -gdb_62705,CC1(C)C2OCC3C2N13,2.83017,1.74827,1.54152,0.4861,77.2,-0.2275,0.0829,0.3103,969.8537,0.171435,-403.106534,-403.0986,-403.097656,-403.138508,31.734,-1899.9008416831,-1912.69763272,-1923.959536743,-1763.716328467 -gdb_62706,CC1(O)C2C3C1CCN23,2.82932,1.72622,1.53588,2.6275,77.28,-0.2308,0.0688,0.2997,970.2679,0.172189,-403.118261,-403.110545,-403.109601,-403.14972,31.795,-1907.2596397261,-1920.193227725,-1931.455131748,-1770.751959375 -gdb_62707,CC1(O)C2C3CCC1C23,2.75285,1.66267,1.46569,1.2864,80.69,-0.2417,0.078,0.3197,1009.0211,0.183662,-387.074579,-387.066662,-387.065718,-387.106203,32.892,-2028.4529629321,-2042.149601875,-2054.004501903,-1885.671447599 -gdb_62708,CC1(O)C2C3CCC1N23,2.82263,1.6759,1.47528,2.8033,76.79,-0.2279,0.071,0.2989,987.8279,0.171956,-403.118717,-403.110823,-403.109879,-403.150422,32.092,-1907.5457838301,-1920.367675227,-1931.62957925,-1771.192470693 -gdb_62709,CC1(O)C2C3COC1C23,2.84807,1.72015,1.49718,0.5611,73.6,-0.2293,0.0763,0.3057,959.078,0.159607,-422.995657,-422.987936,-422.986992,-423.027229,31.36,-1842.5954647851,-1854.637362495,-1865.306270513,-1712.896257084 -gdb_62710,CC1(O)C2C3OCC1C23,2.85692,1.71501,1.51382,1.3594,73.46,-0.2314,0.0766,0.308,952.6032,0.159658,-422.993018,-422.985444,-422.9845,-423.024369,31.234,-1840.9394685341,-1853.0736100671,-1863.742518085,-1711.1015813441 -gdb_62711,CC1(C)C2C3CCC2C13,3.53689,1.3933,1.16415,0.0404,89.65,-0.2796,0.0943,0.3739,1161.2363,0.207415,-351.12754,-351.119346,-351.118402,-351.159638,33.673,-2198.0196999301,-2213.3202518771,-2226.361143915,-2042.420685763 -gdb_62712,CC1(C)C2C3COC2C13,3.67044,1.41484,1.18778,1.5857,81.88,-0.2331,0.0891,0.3222,1106.5389,0.183425,-387.048499,-387.040623,-387.039678,-387.080293,32.142,-2012.0875282121,-2025.8098950241,-2037.664167543,-1869.4126894091 -gdb_62713,CC1(O)C2C3CCC2C13,3.6538,1.41409,1.18655,1.3111,82.26,-0.2523,0.0788,0.3311,1105.894,0.183747,-387.059968,-387.052118,-387.051174,-387.091613,32.474,-2019.2844289331,-2033.023110979,-2044.878011007,-1876.516091289 -gdb_62714,CC1(O)C2C3CCN2C13,3.72613,1.46155,1.21773,2.3649,78.64,-0.2432,0.0899,0.3331,1068.0756,0.172468,-403.096937,-403.089438,-403.088494,-403.128341,31.119,-1893.8786378101,-1906.948395262,-1918.210299285,-1757.336444464 -gdb_62715,CC1(O)C2C3COC2C13,3.80196,1.43444,1.21037,2.6509,74.58,-0.2336,0.073,0.3066,1052.52,0.159716,-422.98028,-422.972734,-422.97179,-423.011683,30.942,-1832.9462588921,-1845.0979706771,-1855.766878695,-1703.14100217 -gdb_62716,CC1(C)C2C=CC(=O)C12,2.73354,1.42754,1.25962,3.6874,82.39,-0.2343,-0.0502,0.184,1094.6888,0.159029,-385.917882,-385.909562,-385.908618,-385.950277,32.605,-1930.4668050731,-1942.1334524011,-1952.802360419,-1801.5400609511 -gdb_62717,CC1(C)C2C=CC(=O)N12,2.71683,1.56654,1.32658,4.3411,78.54,-0.2446,-0.0495,0.1951,1036.5729,0.147272,-401.969702,-401.961531,-401.960587,-402.001974,31.672,-1814.3801501091,-1825.2511160251,-1835.327028038,-1691.7535963471 -gdb_62718,CC1(O)C2C=CC(=O)C12,2.76097,1.44847,1.27088,4.4648,75.65,-0.2333,-0.0515,0.1818,1044.0261,0.135197,-421.842872,-421.834816,-421.833871,-421.875026,31.525,-1747.0641221341,-1757.1186988411,-1766.60098734,-1631.101086443 -gdb_62719,CC1(C)C2C=CC1C2=O,2.45518,1.87168,1.36723,2.5356,80.21,-0.2437,0.0035,0.2472,1003.0446,0.158478,-385.884411,-385.876281,-385.875337,-385.916318,32.692,-1909.4634513341,-1921.2493253721,-1931.91823339,-1780.2304828201 -gdb_62720,CC1(O)C2C=CC1C2=O,2.51878,1.8966,1.39385,3.5396,73.28,-0.2437,0.0018,0.2455,956.8706,0.134705,-421.813097,-421.805199,-421.804254,-421.844817,31.586,-1728.3800416591,-1738.5337647881,-1748.016053287,-1612.144667062 -gdb_62721,CC1(C)C2C=CC1C=C2,2.39965,2.0273,1.59116,0.0056,85.29,-0.2149,-0.0032,0.2117,967.0753,0.183366,-349.944801,-349.93701,-349.936066,-349.976103,33.169,-2083.691952693,-2097.4682852791,-2109.323185307,-1940.9644031341 -gdb_62722,CC1(O)C2C=CC1C=C2,2.4471,2.07099,1.62851,1.4178,78.48,-0.2156,0.0004,0.2161,919.6047,0.159569,-385.875081,-385.86745,-385.866506,-385.906265,32.105,-1903.6087923641,-1915.707793393,-1926.376701411,-1773.922134843 -gdb_62723,CC1(C)C2C=CCC12C,2.27266,1.65681,1.30882,0.2188,90.82,-0.2184,0.0239,0.2423,1128.5054,0.205103,-351.165244,-351.155914,-351.15497,-351.198272,36.999,-2221.679299266,-2236.2670009891,-2249.307893027,-2066.663868469 -gdb_62724,CC1(C)C2C=CCC12O,2.36203,1.66231,1.32937,1.1449,83.73,-0.2188,0.0192,0.238,1079.3028,0.181477,-387.091368,-387.082387,-387.081442,-387.123964,35.843,-2038.9882115331,-2052.0171809001,-2063.871453419,-1896.8166349481 -gdb_62725,CC1(C)C2N=COC12C,2.34368,1.76925,1.37517,1.8192,78.56,-0.2321,0.0186,0.2506,1044.4831,0.169849,-403.158267,-403.1492,-403.148256,-403.191452,34.377,-1932.3637647801,-1944.4495881201,-1955.711492143,-1796.9391649631 -gdb_62726,CC1(O)C2C=CCC12C,2.32733,1.67769,1.32387,1.1534,83.72,-0.2139,0.0213,0.2352,1079.0104,0.181407,-387.092991,-387.083966,-387.083021,-387.125657,35.886,-2040.00665864,-2053.008017611,-2064.86229013,-1897.879007685 -gdb_62727,CC1(O)C2C=CCC12O,2.41844,1.68726,1.33937,2.297,76.27,-0.2147,0.0176,0.2322,1031.4465,0.157961,-423.018977,-423.010372,-423.009428,-423.051239,34.465,-1857.2289746651,-1868.7161544191,-1879.385062437,-1727.9627481741 -gdb_62728,CC1(O)C2N=COC12C,2.39455,1.79359,1.39019,0.859,71.52,-0.2313,0.0138,0.2451,996.6852,0.14618,-439.083481,-439.074762,-439.073818,-439.116202,33.219,-1749.1016438571,-1759.6281073321,-1769.7040193451,-1626.500817964 -gdb_62729,CC1(C)C2CC(=O)C12C,2.37775,1.5024,1.23652,3.2292,83.94,-0.2334,-0.0059,0.2275,1139.7182,0.180241,-387.096473,-387.086812,-387.085868,-387.130459,36.501,-2042.1916449781,-2054.7939082251,-2066.648808253,-1900.892305903 -gdb_62730,CC1(C)C2CC(=O)C12O,2.54694,1.50619,1.22004,2.5949,77.44,-0.2379,-0.0107,0.2271,1098.9847,0.156901,-423.021432,-423.012239,-423.011295,-423.054762,35.126,-1858.7695092601,-1869.8877137221,-1880.5566217401,-1730.1734623811 -gdb_62731,CC1(C)C2NC(=N)C12O,2.50653,1.52739,1.26904,2.3812,78.41,-0.2315,0.0122,0.2437,1084.9848,0.157757,-419.175316,-419.166053,-419.165109,-419.208572,35.416,-1794.4579943771,-1805.5316457,-1816.200553718,-1665.455321666 -gdb_62732,CC1(C)C2NC(=O)C12C,2.39478,1.53064,1.26321,3.7357,80.02,-0.2368,0.0124,0.2493,1109.7361,0.169355,-403.156609,-403.147189,-403.146245,-403.190095,35.656,-1931.323354858,-1943.1876675211,-1954.449571544,-1796.08763525 -gdb_62733,CC1(C)C2NC(=O)C12N,2.45578,1.53067,1.26774,2.6857,76.33,-0.2215,0.0088,0.2303,1084.6616,0.158553,-419.201768,-419.192531,-419.191587,-419.234958,35.286,-1811.0568624451,-1822.146829002,-1832.8157370201,-1682.01277414 -gdb_62734,CC1(C)C2NC(=O)C12O,2.49878,1.53001,1.27284,3.1822,72.88,-0.2331,-0.0003,0.2329,1065.4195,0.145709,-439.077735,-439.068663,-439.067719,-439.110824,34.448,-1745.4959771431,-1755.8009299411,-1765.8768419541,-1623.126074562 -gdb_62735,CC1(C)C2OC(=N)C12C,2.45273,1.53934,1.24625,2.7404,81.21,-0.2512,0.023,0.2742,1114.6047,0.168957,-403.134157,-403.124744,-403.1238,-403.16768,35.609,-1917.2345227901,-1929.1032280161,-1940.365132039,-1782.0220210151 -gdb_62736,CC1(C)C2OC(=N)C12N,2.51861,1.54109,1.25238,1.7017,77.69,-0.2397,0.0195,0.2592,1088.9121,0.158082,-419.17988,-419.170645,-419.1697,-419.213098,35.257,-1797.3219454531,-1808.413167028,-1819.081447537,-1668.2954274 -gdb_62737,CC1(C)C2OC(=N)C12O,2.56515,1.54254,1.25706,1.9879,74.31,-0.2436,0.0112,0.2548,1069.4126,0.145199,-439.055583,-439.04649,-439.045546,-439.088729,34.462,-1731.5953977751,-1741.887172884,-1751.963084897,-1609.261263207 -gdb_62738,CC1(C)C2OC(=O)C12C,2.46058,1.54226,1.24545,4.3539,75.88,-0.267,0.0053,0.2722,1095.9997,0.15695,-423.037915,-423.028651,-423.027706,-423.071403,34.58,-1869.1127401071,-1880.1863914301,-1890.8546719391,-1740.61583965 -gdb_62739,CC1(C)C2OC(=O)C12N,2.52722,1.54278,1.25033,3.4899,72.33,-0.2436,0.0019,0.2455,1070.6177,0.146039,-439.083295,-439.074218,-439.073274,-439.116436,34.274,-1748.9849271831,-1759.286742436,-1769.3626544491,-1626.6476550701 -gdb_62740,CC1(C)C2OC(=O)C12O,2.56721,1.54482,1.25706,3.5117,68.89,-0.2551,-0.0071,0.248,1050.7348,0.133208,-458.958151,-458.949242,-458.948298,-458.991191,33.408,-1682.7268793821,-1692.2455634031,-1701.7284794111,-1567.063792993 -gdb_62741,CC1(C)N2CC(=O)C12C,2.44255,1.54081,1.24558,2.387,80.55,-0.2355,-0.0203,0.2152,1111.3114,0.168415,-403.13601,-403.126508,-403.125564,-403.169812,35.733,-1918.397296967,-1930.2101538921,-1941.472057915,-1783.359870203 -gdb_62742,CC1(N)C2NC(=N)C12O,2.52006,1.54291,1.27772,3.1302,74.85,-0.217,0.0103,0.2273,1057.5246,0.146671,-435.218113,-435.208922,-435.207978,-435.251304,35.17,-1672.709325706,-1682.938977424,-1693.014889437,-1550.043238877 -gdb_62743,CC1(O)C2CC(=O)C12C,2.41732,1.5197,1.2507,3.6648,76.94,-0.2379,-0.0103,0.2276,1091.0462,0.156148,-423.02225,-423.012742,-423.011797,-423.056052,35.596,-1859.2828116221,-1870.203350749,-1880.871631258,-1730.9829489911 -gdb_62744,CC1(O)C2CC(=O)C12O,2.57126,1.51801,1.23423,1.5463,69.99,-0.2478,-0.0192,0.2287,1052.0981,0.13284,-458.946617,-458.937536,-458.936592,-458.979995,34.202,-1675.4891905761,-1684.8999430491,-1694.382859057,-1560.038202229 -gdb_62745,CC1(O)C2NC(=N)C12O,2.6146,1.53442,1.24473,2.6922,70.87,-0.2248,0.0068,0.2315,1046.8029,0.133479,-455.093355,-455.084223,-455.083279,-455.126517,34.741,-1606.693496379,-1616.0716183841,-1625.5545343921,-1490.746775922 -gdb_62746,CC1(O)C2NC(=O)C12C,2.43111,1.54982,1.28104,4.1826,73.02,-0.2347,0.0105,0.2451,1060.2996,0.145458,-439.082119,-439.072905,-439.071961,-439.11541,34.64,-1748.246976599,-1758.462823119,-1768.538735132,-1626.003830836 -gdb_62747,CC1(O)C2NC(=O)C12N,2.48858,1.55685,1.28721,4.3578,69.66,-0.2218,0.0066,0.2284,1034.7163,0.134296,-455.123587,-455.114389,-455.113444,-455.156952,34.372,-1625.664348467,-1635.0010548781,-1644.4833433771,-1509.845012337 -gdb_62748,CC1(O)C2NC(=O)C12O,2.53741,1.54836,1.28433,2.4115,65.67,-0.2356,-0.0036,0.232,1017.5372,0.122266,-475.003604,-474.99498,-474.994036,-475.036242,32.989,-1562.644874615,-1571.4532184481,-1580.3431384511,-1453.1069035751 -gdb_62749,CC1(O)C2OC(=N)C12C,2.48974,1.56006,1.26309,2.9507,74.07,-0.246,0.0197,0.2657,1065.0803,0.145125,-439.05879,-439.049634,-439.04869,-439.092026,34.537,-1733.6078191381,-1743.8600611801,-1753.9359731931,-1611.33016038 -gdb_62750,CC1(O)C2OC(=N)C12N,2.56344,1.56199,1.27005,2.207,70.63,-0.225,0.0158,0.2409,1039.2254,0.133738,-455.100342,-455.091091,-455.090147,-455.133991,34.495,-1611.0779017621,-1620.381350196,-1629.864266204,-1495.436778188 -gdb_62751,CC1(O)C2OC(=N)C12O,2.59934,1.56163,1.27122,1.6608,66.92,-0.2482,0.0056,0.2538,1021.1032,0.121567,-474.979754,-474.971019,-474.970075,-475.012542,33.177,-1547.6787849651,-1556.417475299,-1565.3073953021,-1438.234940275 -gdb_62752,CC1(O)C2OC(=O)C12C,2.49875,1.55669,1.25669,3.9241,69.15,-0.2634,0.0028,0.2662,1048.9078,0.133234,-458.963663,-458.954734,-458.953789,-458.996732,33.42,-1686.1857089901,-1695.691842831,-1705.17413133,-1570.540820362 -gdb_62753,CC1(O)C2OC(=O)C12N,2.56976,1.56406,1.26868,3.3474,65.41,-0.2346,-0.0012,0.2334,1020.9471,0.121784,-475.003739,-474.994727,-474.993783,-475.036957,33.486,-1562.7295883301,-1571.294458671,-1580.184378674,-1453.55557251 -gdb_62754,CC1(O)C2OC(=O)C12O,2.60395,1.56554,1.27036,2.9959,61.73,-0.2596,-0.0128,0.2468,1002.2309,0.109611,-494.882537,-494.874018,-494.873074,-494.915184,32.06,-1498.9451810071,-1506.930860541,-1515.227784539,-1396.150421681 -gdb_62755,CC1(C)C2CC(=N)OC12,3.49761,1.21533,1.18284,3.023,80.27,-0.2437,0.0274,0.2712,1156.0479,0.171133,-403.163831,-403.155226,-403.154282,-403.196707,33.422,-1935.8552248561,-1948.2309573541,-1959.492861377,-1800.2367247581 -gdb_62756,CC1(C)C2CC(=O)CC12,3.28405,1.18617,1.16044,2.7851,82.1,-0.2386,-0.0147,0.2239,1185.3065,0.181879,-387.122116,-387.113241,-387.112296,-387.155323,34.571,-2058.2828582651,-2071.3783435861,-2083.232616105,-1916.4946896791 -gdb_62757,CC1(C)C2CC(=O)CN12,3.41659,1.20883,1.18166,2.2131,78.66,-0.2242,-0.0225,0.2017,1151.9049,0.169918,-403.159506,-403.150763,-403.149819,-403.192591,33.852,-1933.1412484311,-1945.4303846871,-1956.69228871,-1797.6538977141 -gdb_62758,CC1(C)C2CC(=O)NC12,3.49692,1.18519,1.15532,3.6954,79.25,-0.2329,0.0309,0.2638,1167.0356,0.171419,-403.191548,-403.182856,-403.181912,-403.224476,33.811,-1953.2478918091,-1965.5690310241,-1976.830935047,-1817.6620221791 -gdb_62759,CC1(C)C2CC(=O)OC12,3.55182,1.20734,1.17687,4.2131,75.19,-0.2644,0.0113,0.2756,1138.8419,0.15888,-423.066775,-423.058308,-423.057364,-423.099581,32.502,-1887.2226498471,-1898.7964258431,-1909.4653338611,-1758.2977882521 -gdb_62760,CC1(C)C2NC(=O)NC12,3.56615,1.23342,1.18892,3.9697,75.18,-0.2248,0.055,0.2797,1124.1633,0.160063,-419.248322,-419.239614,-419.23867,-419.281175,33.535,-1840.269916431,-1851.6918352491,-1862.3607432671,-1711.0143575931 -gdb_62761,CC1(C)C2NC(=O)OC12,3.66935,1.24086,1.19983,4.8385,71.63,-0.2452,0.0499,0.2951,1103.9515,0.147627,-439.124838,-439.116399,-439.115455,-439.15757,32.114,-1775.0535335701,-1785.7556995651,-1795.8316115781,-1652.4596102761 -gdb_62762,CC1(C)C2OC(=N)OC12,3.71711,1.256,1.21751,4.2206,73.15,-0.2464,0.0543,0.3007,1100.6636,0.147109,-439.090784,-439.082433,-439.081489,-439.123519,31.79,-1753.6843420841,-1764.441728871,-1774.517640884,-1631.092301317 -gdb_62763,CC1(C)C2OC(=O)OC12,3.75829,1.25578,1.21596,5.0577,68.04,-0.2765,0.0384,0.3149,1080.5134,0.135228,-458.999421,-458.99127,-458.990326,-459.032043,30.583,-1708.6241758121,-1718.618511655,-1728.101427663,-1592.698790661 -gdb_62764,CC1(O)C2CC(=N)OC12,3.54448,1.22094,1.18811,2.4306,72.79,-0.2399,0.024,0.2639,1105.667,0.147277,-439.087495,-439.07918,-439.078236,-439.120124,32.317,-1751.6204649831,-1762.4004420941,-1772.476354107,-1628.961908262 -gdb_62765,CC1(O)C2CC(=O)CC12,3.31832,1.19333,1.16736,2.2957,74.75,-0.242,-0.0181,0.2239,1133.7435,0.158154,-423.046527,-423.03796,-423.037015,-423.079451,33.433,-1874.5168476151,-1886.027872711,-1896.69615322,-1745.666032082 -gdb_62766,CC1(O)C2CC(=O)NC12,3.54543,1.18953,1.15946,3.3486,71.83,-0.2296,0.0278,0.2574,1116.868,0.147619,-439.115442,-439.107034,-439.106089,-439.148123,32.701,-1769.157459006,-1779.87907778,-1789.954362284,-1646.531532753 -gdb_62767,CC1(O)C2CC(=O)OC12,3.60547,1.21125,1.18083,3.2102,67.82,-0.2545,0.0075,0.262,1089.2411,0.135033,-458.990248,-458.982071,-458.981127,-459.022795,31.394,-1702.8680357551,-1712.846056364,-1722.328972372,-1586.8955874291 -gdb_62768,CC1(O)C2NC(=N)OC12,3.64073,1.2576,1.21324,2.9977,69.31,-0.227,0.0536,0.2806,1070.1516,0.135875,-455.139703,-455.131447,-455.130503,-455.172146,32.036,-1635.777283511,-1645.7051034,-1655.188019408,-1519.3793840831 -gdb_62769,CC1(O)C2NC(=O)NC12,3.61569,1.23704,1.19332,3.5644,67.72,-0.225,0.0509,0.2759,1074.9592,0.13629,-455.171478,-455.163078,-455.162134,-455.204043,32.399,-1655.716381986,-1665.5538405791,-1675.036756587,-1539.395038656 -gdb_62770,CC1(O)C2NC(=O)OC12,3.72691,1.24298,1.20325,3.8401,64.25,-0.248,0.0451,0.2931,1055.6785,0.123835,-475.047596,-475.039463,-475.038519,-475.08005,30.976,-1590.250250543,-1599.3667012951,-1608.2566212981,-1480.5968178471 -gdb_62771,CC1(O)C2OC(=N)OC12,3.77142,1.26093,1.22304,3.3082,65.73,-0.2494,0.0489,0.2983,1051.4499,0.123277,-475.012925,-475.004882,-475.003938,-475.045373,30.647,-1568.4938860041,-1577.666812566,-1586.5567325691,-1458.836688254 -gdb_62772,CC1(O)C2OC(=O)OC12,3.81616,1.2597,1.22073,4.4984,60.75,-0.2697,0.0329,0.3027,1031.9211,0.111406,-494.921143,-494.913317,-494.912373,-494.953427,29.438,-1523.1707934611,-1531.591336732,-1539.88826073,-1420.148248368 -gdb_62773,CC1(C)C2C(CN12)C#N,3.92837,1.02536,0.97341,4.4418,80.82,-0.2468,0.0248,0.2717,1279.7409,0.158773,-382.044184,-382.035382,-382.034438,-382.077337,33.413,-1848.847336952,-1860.2108974331,-1870.879805451,-1720.0360544861 -gdb_62774,CC1(C)C2CC(C#C)C12,2.80318,1.28758,1.09463,0.7728,88.78,-0.2487,0.0488,0.2975,1212.6298,0.180879,-349.89712,-349.88786,-349.886916,-349.930425,36.298,-2053.771696064,-2066.6262179291,-2078.481117957,-1912.3010470321 -gdb_62775,CC1(C)C2CC(C#C)N12,2.78416,1.37199,1.14383,1.5554,85.4,-0.2272,0.0318,0.259,1159.6008,0.169068,-365.935438,-365.926327,-365.925382,-365.968544,35.545,-1929.212414582,-1941.2712550351,-1952.532531549,-1793.9942652261 -gdb_62776,CC1(C)C2CC(C#N)C12,2.81098,1.30481,1.10715,4.181,83.27,-0.2734,0.0289,0.3023,1179.8235,0.170652,-366.006315,-365.997395,-365.996451,-366.039515,34.195,-1973.688369975,-1985.8670646471,-1997.12896867,-1838.5292064651 -gdb_62777,CC1(C)C2CC(C#N)N12,2.7902,1.39524,1.15885,3.9549,79.89,-0.2475,0.0108,0.2583,1126.3977,0.158782,-382.042821,-382.034067,-382.033123,-382.075753,33.475,-1847.9920421851,-1859.3857230981,-1870.054631116,-1719.0420802301 -gdb_62778,CC1(C)C2NC(C#N)C12,2.94219,1.29302,1.11335,4.8052,79.86,-0.235,0.0154,0.2504,1160.2036,0.158985,-382.037661,-382.028868,-382.027923,-382.070726,33.662,-1844.754095745,-1856.1233038071,-1866.791584316,-1715.887592487 -gdb_62779,CC1(C)C2OC(C#C)C12,3.00932,1.29765,1.11491,1.7338,81.6,-0.2347,0.0194,0.2541,1164.8299,0.156636,-385.811985,-385.802986,-385.802041,-385.845111,34.739,-1864.0154845,-1875.256053217,-1885.924333726,-1735.547449457 -gdb_62780,CC1(C)C2OC(C#N)C12,3.01056,1.31768,1.12845,4.3883,76.18,-0.2574,-0.0021,0.2553,1132.0242,0.146304,-401.917645,-401.908988,-401.908044,-401.950617,32.719,-1781.7139140961,-1792.2799106381,-1802.355822651,-1659.5266166341 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-gdb_62789,CC1(C)C2N1CC2(C)O,2.9332,1.29497,1.15407,1.7115,82.79,-0.2259,0.064,0.2899,1201.6836,0.192013,-404.311983,-404.302329,-404.301385,-404.345301,37.954,-2028.47931831,-2041.973899355,-2054.421795388,-1879.767215418 -gdb_62790,CC1(C)C2OC(C)(C)C12,2.91491,1.29057,1.1299,1.5046,86.2,-0.2274,0.089,0.3165,1234.7072,0.20303,-388.26506,-388.255226,-388.254282,-388.298557,38.606,-2147.6388848471,-2161.9096945251,-2174.950586563,-1992.6617320991 -gdb_62791,CC1(O)C2CC(C)(C)C12,2.798,1.25128,1.11979,1.2928,86.01,-0.2393,0.0785,0.3178,1239.2233,0.203548,-388.264605,-388.254867,-388.253923,-388.297919,38.846,-2147.3533682521,-2161.684418794,-2174.725310832,-1992.261381357 -gdb_62792,CC1(O)C2CC(C)(O)C12,2.89292,1.28297,1.15102,2.1293,78.99,-0.2385,0.0706,0.3091,1178.5664,0.179784,-424.19674,-424.187217,-424.186272,-424.229884,37.748,-1968.434237118,-1981.1224690981,-1992.976741617,-1826.3505117931 -gdb_62793,CC1(O)C2OC(C)(C)C12,2.9626,1.29597,1.13791,0.359,78.79,-0.2228,0.0731,0.2959,1184.2397,0.179209,-424.18843,-424.178856,-424.177912,-424.221707,37.526,-1963.219637328,-1975.875866349,-1987.730766377,-1821.2193707 -gdb_62794,CC1(C)C2CC(C2)C1=O,2.2356,1.7564,1.52538,2.9019,81.68,-0.228,-0.0036,0.2244,1026.1857,0.183287,-387.106648,-387.098254,-387.09731,-387.139041,33.423,-2048.5765490531,-2061.9738662031,-2073.828766231,-1906.2775881411 -gdb_62795,CC1(C)C2CC(O2)C1=O,2.2602,1.7898,1.55317,2.7411,74.37,-0.2282,-0.0185,0.2097,985.9269,0.158719,-423.023875,-423.015588,-423.014644,-423.05623,32.268,-1860.302513747,-1871.9892413631,-1882.658149381,-1731.0946455931 -gdb_62796,CC1(C)N2CC(C2)C1=O,2.23666,1.83746,1.55829,1.7633,78.11,-0.2154,-0.0106,0.2047,993.4329,0.171499,-403.132846,-403.124486,-403.123542,-403.165472,32.676,-1916.411858491,-1928.9413306941,-1940.203234717,-1780.6364811431 -gdb_62797,CC1(O)C2CC(C2)C1=O,2.28311,1.80796,1.55362,2.1506,74.7,-0.2305,-0.0129,0.2176,976.5806,0.15967,-423.035397,-423.027333,-423.026389,-423.067441,32.176,-1867.5326724451,-1879.359334568,-1890.028242586,-1738.129648992 -gdb_62798,CC1(O)C2CC(O2)C1=O,2.30204,1.84054,1.58046,1.4171,67.48,-0.2326,-0.0275,0.2051,937.7523,0.135072,-458.950819,-458.942814,-458.94187,-458.982933,31.061,-1678.1259833941,-1688.211935551,-1697.694851559,-1561.8818236711 -gdb_62799,CC1(C)C2C(CN12)C=O,3.80623,0.9631,0.93725,2.4733,80.9,-0.2402,-0.0267,0.2135,1343.8794,0.169262,-403.115122,-403.10602,-403.105076,-403.148905,34.22,-1905.2898889751,-1917.3537495001,-1928.615653523,-1770.2405395401 -gdb_62800,CC1(C)C2CC(C=O)C12,2.52699,1.40911,1.15415,2.5464,82.87,-0.2398,-0.0195,0.2203,1168.3421,0.180755,-387.073973,-387.064742,-387.063798,-387.107717,35.026,-2028.0726924781,-2040.9447845951,-2052.799684623,-1886.6214962251 -gdb_62801,CC1(C)C2CC(C=O)N12,2.51956,1.50611,1.20465,3.1058,79.47,-0.2317,-0.026,0.2058,1118.0767,0.168975,-403.111783,-403.102761,-403.101816,-403.145095,34.266,-1903.1946364241,-1915.3086976691,-1926.569974183,-1767.8497302501 -gdb_62802,CC1(C)C2CN(C=O)C12,3.40887,1.13894,1.05054,4.1915,81.53,-0.2307,0.0257,0.2564,1229.2613,0.17001,-403.141331,-403.132311,-403.131367,-403.174998,33.968,-1921.736272356,-1933.8515886191,-1945.113492642,-1786.6141318771 -gdb_62803,CC1(C)C2OC(C=O)C12,3.03964,1.30291,1.13213,3.7114,76.29,-0.2444,-0.0276,0.2167,1147.3126,0.156588,-422.98904,-422.980145,-422.979201,-423.022306,33.502,-1838.4432377321,-1849.748439876,-1860.417347894,-1709.807030277 -gdb_62804,CC1(O)C2CC(C=O)C12,2.56107,1.42746,1.16153,3.2466,75.66,-0.2414,-0.0225,0.2189,1117.9469,0.15695,-422.997484,-422.988519,-422.987574,-423.030954,33.963,-1843.7419237281,-1855.003200242,-1865.671480751,-1715.233728109 -gdb_62805,CC1(O)C2CN(C=O)C12,3.46088,1.14673,1.05345,3.3112,74,-0.2296,0.021,0.2506,1176.7825,0.146218,-439.064291,-439.055566,-439.054622,-439.097677,32.849,-1737.0597461471,-1747.582444568,-1757.658356581,-1614.8762137391 -gdb_62806,CC1(O)C2OC(C=O)C12,3.04328,1.32757,1.1469,2.5462,68.93,-0.2391,-0.0314,0.2076,1091.2538,0.132801,-458.911899,-458.90329,-458.902346,-458.944911,32.377,-1653.7033331141,-1663.4102698351,-1672.8931858431,-1538.022676473 -gdb_62807,CC1(C)C2CC1(C2)C#C,2.20408,1.52219,1.32614,0.6459,90.25,-0.2526,0.0451,0.2977,1124.7647,0.181164,-349.875385,-349.86618,-349.865236,-349.909082,35.98,-2040.132787949,-2053.0218228091,-2064.876722837,-1898.9081224451 -gdb_62808,CC1(C)C2CC1(C2)C#N,2.21081,1.52673,1.33325,4.2304,84.46,-0.2972,0.0252,0.3224,1099.9711,0.171146,-365.982742,-365.973996,-365.973052,-366.015915,33.804,-1958.896100318,-1971.1839815561,-1982.445885579,-1823.7199940651 -gdb_62809,CC1(C)C2CC1(N2)C#N,2.23668,1.53394,1.34323,4.4975,80.84,-0.2571,0.0097,0.2667,1079.399,0.15918,-382.014909,-382.006151,-382.005207,-382.04824,33.345,-1830.4770109771,-1841.8681818541,-1852.537089872,-1701.7774251131 -gdb_62810,CC1(C)C2CC1(O2)C#C,2.28082,1.52988,1.35344,1.9465,82.86,-0.2393,0.015,0.2543,1083.5144,0.156322,-385.791016,-385.782048,-385.781104,-385.824109,34.962,-1850.8572482791,-1862.1172697751,-1872.786177793,-1722.3685054391 -gdb_62811,CC1(C)C2CC1(O2)C#N,2.28858,1.53475,1.3608,4.5396,77.18,-0.2625,-0.0065,0.256,1059.2997,0.145988,-401.894642,-401.886026,-401.885082,-401.927558,32.936,-1767.279324569,-1777.8710489801,-1787.946960993,-1645.056886603 -gdb_62812,CC1(C)N2CC1(C2)C#C,2.30889,1.48915,1.31908,1.257,86.09,-0.2355,0.0367,0.2722,1109.7231,0.169488,-365.899915,-365.890747,-365.889802,-365.933757,35.207,-1906.921412375,-1918.944484815,-1930.205761329,-1772.165109643 -gdb_62813,CC1(C)N2CC1(C2)C#N,2.31169,1.49472,1.32577,2.522,80.52,-0.2536,0.0162,0.2699,1084.8158,0.15924,-382.006224,-381.99744,-381.996496,-382.039723,33.173,-1825.027095312,-1836.401950955,-1847.070858973,-1696.43293096 -gdb_62814,CC1(N)C2CC1(N2)C#N,2.28375,1.5535,1.36616,5.1513,77.26,-0.2533,0.0123,0.2656,1047.932,0.148702,-398.065934,-398.057485,-398.056541,-398.098651,32.669,-1713.8914863581,-1724.587377263,-1734.663289276,-1591.1839839351 -gdb_62815,CC1(N)C2CC1(O2)C#N,2.33639,1.55099,1.36764,5.3011,74.01,-0.2486,-0.0063,0.2422,1032.9603,0.135291,-417.9434,-417.935045,-417.934101,-417.975956,32.413,-1649.271237047,-1659.1375610541,-1668.620477062,-1533.200269808 -gdb_62816,CC1(O)C2CC1(C2)C#C,2.28409,1.54534,1.34703,1.838,83.2,-0.2486,0.0466,0.2952,1075.3894,0.15755,-385.80799,-385.799198,-385.798253,-385.840792,34.819,-1861.5085860451,-1872.879049125,-1883.547329634,-1732.837238086 -gdb_62817,CC1(O)C2CC1(C2)C#N,2.29492,1.54281,1.34898,3.5771,77.57,-0.2741,0.0217,0.2958,1051.7977,0.14759,-401.916881,-401.908571,-401.907627,-401.949373,32.524,-1781.2344972201,-1792.018239385,-1802.094151398,-1658.745995438 -gdb_62818,CC1(O)C2CC1(N2)C#C,2.31079,1.54765,1.35402,2.534,79.47,-0.2366,0.0284,0.265,1055.467,0.146184,-401.84372,-401.835066,-401.834122,-401.876462,34.049,-1735.3253112711,-1745.89319034,-1755.969102353,-1612.993686739 -gdb_62819,CC1(O)C2CC1(N2)C#N,2.32035,1.55149,1.36061,4.1947,73.92,-0.2581,0.0082,0.2663,1031.3737,0.13596,-417.949159,-417.940901,-417.939957,-417.981653,31.929,-1652.8850613781,-1662.8122537581,-1672.295169766,-1536.775188581 -gdb_62820,CC1(O)C2CC1(O2)C#C,2.37047,1.5417,1.35971,1.7895,76.02,-0.2495,0.0074,0.2569,1039.3059,0.133262,-421.725719,-421.717304,-421.71636,-421.75831,33.112,-1673.5495602571,-1683.378861233,-1692.861777241,-1557.860745999 -gdb_62821,CC1(O)C2CC1(O2)C#N,2.38189,1.54429,1.36551,4.3816,70.43,-0.2769,-0.0143,0.2626,1015.7957,0.122922,-437.82839,-437.820338,-437.819394,-437.860774,31.075,-1589.3723654521,-1598.540271942,-1607.430191945,-1479.9310307981 -gdb_62822,CC1(C)C2CC1(C2)C=O,2.27536,1.43724,1.30226,2.8562,84.08,-0.2419,-0.0273,0.2145,1132.6893,0.181118,-387.04919,-387.039972,-387.039028,-387.083345,34.828,-2012.5211369311,-2025.4013866651,-2037.256286693,-1871.3278468771 -gdb_62823,CC1(C)C2CC1(O2)C=O,2.15662,1.58395,1.37956,2.236,76.45,-0.25,-0.0414,0.2086,1067.202,0.155998,-422.966554,-422.957395,-422.956451,-423.000881,33.973,-1824.333070358,-1835.4726101261,-1846.1415181441,-1696.3626499521 -gdb_62824,CC1(C)N2CC1(C2)C=O,2.37289,1.4183,1.30053,1.9558,80.08,-0.223,-0.0363,0.1867,1114.7273,0.169324,-403.072482,-403.063254,-403.062309,-403.106999,34.159,-1878.532905215,-1890.517699606,-1901.77897612,-1743.944147386 -gdb_62825,CC1(O)C2CC1(C2)C=O,2.34648,1.45942,1.32357,3.449,76.88,-0.2395,-0.0263,0.2132,1081.5834,0.157483,-422.982857,-422.973985,-422.973041,-423.016422,33.669,-1834.5633495851,-1845.8829844361,-1856.551892454,-1706.114767321 -gdb_62826,CC1(O)C2CC1(N2)C=O,2.13828,1.70837,1.40548,1.4708,72.63,-0.2492,-0.0425,0.2067,1020.5457,0.146299,-439.019234,-439.010544,-439.0096,-439.052754,32.798,-1708.7860731341,-1719.33073437,-1729.406646383,-1586.686626932 -gdb_62827,CC1(O)C2CC1(O2)C=O,2.29505,1.54122,1.3661,2.2796,69.92,-0.2534,-0.0452,0.2082,1032.1735,0.132999,-458.900878,-458.892342,-458.891398,-458.934219,32.11,-1646.7875564251,-1656.540301303,-1666.023217311,-1531.3133502451 -gdb_62828,CC1(C)C2CC11CCC21,2.45161,1.74279,1.44782,0.2206,90.89,-0.2275,0.082,0.3095,1060.3504,0.20614,-351.03301,-351.02476,-351.023816,-351.064887,34.725,-2138.70127416,-2153.9666856031,-2167.007577641,-1982.9635805041 -gdb_62829,CC1(C)C2CC11CCN21,2.50491,1.76467,1.45985,1.3016,87.65,-0.2018,0.0803,0.2822,1037.2619,0.193767,-367.071245,-367.063017,-367.062073,-367.103128,34.342,-2014.089909431,-2028.4799458191,-2040.927841852,-1864.7333547961 -gdb_62830,CC1(C)C2CC11COC21,2.54322,1.81832,1.46559,1.7084,83.24,-0.2378,0.0547,0.2925,1006.829,0.181708,-386.949614,-386.941457,-386.940513,-386.981592,33.338,-1950.0363007471,-1963.5823375301,-1975.437237558,-1807.4769236001 -gdb_62831,CC1(C)C2CC11OCC21,2.50936,1.78562,1.47961,1.6003,82.9,-0.2397,0.0617,0.3014,1012.3405,0.182055,-386.945517,-386.937462,-386.936518,-386.977309,33.334,-1947.4653963741,-1961.0754390751,-1972.930339103,-1804.7893025531 -gdb_62832,CC1(C)C2NC11COC21,2.57354,1.81427,1.46762,0.6522,80.18,-0.2304,0.0354,0.2658,989.834,0.169642,-402.979153,-402.971012,-402.970068,-403.011051,33.05,-1819.968117754,-1832.635014428,-1843.896918451,-1683.735913854 -gdb_62833,CC1(C)C2OC11CCC21,2.50952,1.75584,1.4593,2.0622,83.29,-0.223,0.0586,0.2816,1023.7053,0.180968,-386.942848,-386.934576,-386.933632,-386.974734,34.169,-1945.7905748531,-1959.264448101,-1971.119348129,-1803.1734668781 -gdb_62834,CC1(C)C2OC11CNC21,2.5765,1.78882,1.46344,1.5693,80.08,-0.2243,0.038,0.2622,997.3167,0.169207,-402.975768,-402.967518,-402.966574,-403.007722,33.582,-1817.8439997891,-1830.442497982,-1841.704402005,-1681.646936393 -gdb_62835,CC1(C)C2OC11COC21,2.59703,1.81849,1.46958,0.8714,76,-0.2422,0.0227,0.2649,974.729,0.156442,-422.852165,-422.843991,-422.843047,-422.884106,32.824,-1752.5529433571,-1764.3105794901,-1774.9794875081,-1623.085286477 -gdb_62836,CC1(C)N2CC11CCC21,2.52478,1.74971,1.47252,1.8173,87.33,-0.2036,0.0532,0.2569,1034.7758,0.194198,-367.053399,-367.045214,-367.04427,-367.085186,34.29,-2002.891383817,-2017.308403092,-2029.756299125,-1853.474588318 -gdb_62837,CC1(C)N2CC11OCC21,2.57987,1.78835,1.49801,0.282,79.69,-0.2232,0.0284,0.2516,989.223,0.169827,-402.967257,-402.959188,-402.958243,-402.999055,33.044,-1812.5032706901,-1825.215348012,-1836.476624526,-1676.20831589 -gdb_62838,CC1(O)C2CC11CCC21,2.54632,1.80057,1.47993,1.2652,84.08,-0.2244,0.0751,0.2994,1007.449,0.182133,-386.968582,-386.96041,-386.959466,-387.000446,33.813,-1961.9388914591,-1975.4755156071,-1987.330415635,-1819.307978286 -gdb_62839,CC1(O)C2CC11CCN21,2.59992,1.82732,1.49107,2.1436,80.94,-0.2017,0.0694,0.2711,984.3614,0.169703,-403.006731,-402.998561,-402.997617,-403.038635,33.435,-1837.2735609561,-1849.922259869,-1861.184163892,-1701.04512211 -gdb_62840,CC1(O)C2CC11COC21,2.62687,1.88292,1.50554,2.4684,75.74,-0.2356,0.0445,0.2801,952.1619,0.158801,-422.889345,-422.881808,-422.880864,-422.920715,31.412,-1775.8837279771,-1788.041087343,-1798.709995361,-1646.0577634581 -gdb_62841,CC1(O)C2CC11OCC21,2.60041,1.83909,1.51431,2.6152,76.1,-0.2356,0.0638,0.2994,961.1357,0.158042,-422.878811,-422.870841,-422.869897,-422.910581,32.398,-1769.2735481711,-1781.1591961401,-1791.828104158,-1639.6985872521 -gdb_62842,CC1(O)C2NC11CNC21,2.64958,1.81854,1.48848,0.7932,77.62,-0.2085,0.0525,0.261,965.6764,0.158348,-419.027556,-419.019445,-419.0185,-419.059407,32.885,-1701.737264537,-1713.533806228,-1724.202086737,-1571.852941681 -gdb_62843,CC1(O)C2NC11COC21,2.67572,1.855,1.4973,1.5256,73.44,-0.2288,0.0393,0.2681,941.7774,0.145747,-438.906254,-438.898277,-438.897333,-438.938013,31.998,-1637.890106314,-1648.882181467,-1658.95809348,-1514.685616763 -gdb_62844,CC1(O)C2OC11CCC21,2.60082,1.80759,1.49259,1.7195,76.52,-0.2236,0.0573,0.2809,971.649,0.156946,-422.876422,-422.868191,-422.867247,-422.908418,33.223,-1767.77442917,-1779.49629729,-1790.165205308,-1638.341285285 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-gdb_62997,CC1(O)C2NC2C1C=O,2.18241,1.59407,1.2371,2.8024,72.44,-0.2297,-0.0232,0.2065,1074.0251,0.145393,-439.043138,-439.034229,-439.033285,-439.077128,33.434,-1723.78604827,-1734.193285035,-1744.269197048,-1601.9815312981 -gdb_62998,CC1(O)C2OC2C1C=O,2.21234,1.57489,1.23351,1.9188,68.68,-0.244,-0.0309,0.213,1061.2087,0.132594,-458.925607,-458.916799,-458.915854,-458.959331,32.692,-1662.3052264861,-1671.8872889161,-1681.3695774151,-1547.0713562531 -gdb_62999,CC1(C)C2CC2C2CC12,2.29265,1.70475,1.4668,0.3115,87.4,-0.2404,0.083,0.3235,1070.5775,0.206923,-351.141789,-351.133457,-351.132512,-351.173749,34.941,-2206.9610756711,-2222.1750313761,-2235.215295905,-2051.275465262 -gdb_63000,CC1(C)C2CC2C2OC12,2.41354,1.72048,1.51892,1.8164,80.3,-0.2535,0.0818,0.3353,1018.2732,0.182793,-387.073661,-387.065516,-387.064571,-387.105572,33.31,-2027.8769096701,-2041.4304765611,-2053.28474908,-1885.2754894201 -gdb_63001,CC1(C)C2CC2N2CC12,2.37313,1.71458,1.49141,1.4486,83.93,-0.2251,0.085,0.3101,1042.5357,0.195116,-367.176955,-367.168754,-367.16781,-367.208823,34.054,-2080.4238858211,-2094.8308649521,-2107.278760985,-1931.0579185511 -gdb_63002,CC1(C)C2NC2C2CN12,2.39521,1.78318,1.55639,2.1469,81.08,-0.2184,0.0734,0.2918,1002.554,0.183532,-383.22751,-383.219424,-383.21848,-383.259295,33.306,-1963.543431972,-1977.1333943851,-1988.988294413,-1820.502755422 -gdb_63003,CC1(C)C2NC2C2NC12,2.38238,1.74641,1.5127,2.4195,81.15,-0.221,0.0694,0.2904,1017.4844,0.18392,-383.22427,-383.216162,-383.215218,-383.256129,33.311,-1961.510302812,-1975.0864600271,-1986.941360055,-1818.516061928 -gdb_63004,CC1(C)C2NC2C2OC12,2.42959,1.75244,1.53182,3.0818,77.14,-0.238,0.0698,0.3078,995.2791,0.171183,-403.109742,-403.1017,-403.100756,-403.141616,32.528,-1901.913890555,-1914.6429106201,-1925.904814643,-1765.666626439 -gdb_63005,CC1(C)C2OC2C2CN12,2.44129,1.78935,1.57662,1.044,77.18,-0.2233,0.0711,0.2944,980.4801,0.170842,-403.112345,-403.104336,-403.103391,-403.144138,32.496,-1903.5472964821,-1916.297024344,-1927.558300858,-1767.249204137 -gdb_63006,CC1(C)C2OC2C2OC12,2.47276,1.76077,1.54943,3.1384,73.14,-0.2582,0.0571,0.3154,973.7177,0.158437,-422.99379,-422.98583,-422.984886,-423.025655,31.749,-1841.4239054821,-1853.3158285411,-1863.9847365591,-1711.908557918 -gdb_63007,CC1(O)C2CC2C2CC12,2.34186,1.7273,1.4728,1.1417,80.32,-0.2429,0.0787,0.3216,1026.813,0.183131,-387.068911,-387.060788,-387.059843,-387.100716,33.877,-2024.8962419201,-2038.463614009,-2050.317886528,-1882.228305716 -gdb_63008,CC1(O)C2CC2C2NC12,2.41643,1.73937,1.50576,1.6831,77.17,-0.2328,0.072,0.3048,996.8135,0.171714,-403.114604,-403.106597,-403.105653,-403.146363,33.023,-1904.9648393131,-1917.7158221931,-1928.977726216,-1768.645411662 -gdb_63009,CC1(O)C2CC2C2OC12,2.46255,1.74594,1.52538,0.8941,73.26,-0.2508,0.0709,0.3216,974.6064,0.158974,-422.999825,-422.99189,-422.990946,-423.031593,32.246,-1845.2109222971,-1857.118533081,-1867.787441099,-1715.63470636 -gdb_63010,CC1(O)C2CC2N2CC12,2.42654,1.73683,1.4973,2.1191,76.9,-0.2287,0.0709,0.2996,998.8522,0.171183,-403.103487,-403.095469,-403.094525,-403.135239,33.036,-1897.98882176,-1910.732902041,-1921.994806064,-1761.6650015461 -gdb_63011,CC1(O)C2NC2C2NC12,2.42968,1.77237,1.51987,1.5721,73.95,-0.2238,0.0647,0.2884,973.3695,0.160029,-419.150876,-419.142941,-419.141996,-419.182631,32.318,-1779.121674417,-1791.0286576921,-1801.696938201,-1649.1771106971 -gdb_63012,CC1(O)C2NC2C2OC12,2.47595,1.77989,1.5398,1.8299,69.99,-0.2416,0.0644,0.306,951.1417,0.147324,-439.035807,-439.027955,-439.027011,-439.067559,31.501,-1719.185779791,-1730.256293569,-1740.332205582,-1595.976897677 -gdb_63013,CC1(O)C2OC2C2OC12,2.52161,1.78864,1.55816,2.3614,66.06,-0.256,0.0546,0.3105,929.5668,0.134524,-458.919009,-458.911217,-458.910273,-458.950778,30.746,-1658.1649221041,-1668.3845336781,-1677.8674496861,-1541.7042717761 -gdb_63014,CC1(C)C2CC2CC1=O,2.18134,1.72766,1.3877,2.6951,81.23,-0.2361,-0.0149,0.2211,1066.8537,0.182089,-387.121809,-387.113004,-387.11206,-387.154744,34.612,-2058.090213002,-2071.2296239531,-2083.084523981,-1916.1313619681 -gdb_63015,CC1(C)C2CC2NC1=O,2.24111,1.76335,1.38884,3.443,78.26,-0.2359,0.0294,0.2652,1041.3614,0.171514,-403.190159,-403.181572,-403.180628,-403.222772,33.835,-1952.3762818081,-1964.7633094681,-1976.025213491,-1816.5927468431 -gdb_63016,CC1(C)C2CC2OC1=N,2.23229,1.79623,1.40393,2.7272,78.93,-0.2472,0.0278,0.2749,1036.9109,0.171019,-403.162383,-403.153871,-403.152927,-403.194994,33.578,-1934.946591824,-1947.3806826591,-1958.642586682,-1799.1618018411 -gdb_63017,CC1(C)C2CC2OC1=O,2.26091,1.79691,1.40476,4.0372,74.04,-0.2652,0.0116,0.2768,1018.8408,0.158922,-423.064867,-423.056502,-423.055558,-423.097366,32.593,-1886.0253626751,-1897.6631445891,-1908.3320526071,-1756.9078558171 -gdb_63018,CC1(C)C2CN2CC1=O,2.23595,1.74126,1.39916,1.8202,77.75,-0.2275,-0.0236,0.2039,1041.4721,0.170348,-403.155806,-403.147125,-403.14618,-403.188665,33.7,-1930.819465131,-1943.1475069451,-1954.408783459,-1795.1902973801 -gdb_63019,CC1(C)C2NC2CC1=O,2.20427,1.7589,1.39698,3.8412,78.05,-0.2356,-0.0117,0.224,1042.6808,0.170751,-403.165042,-403.156382,-403.155437,-403.197877,33.783,-1936.6151382551,-1948.9563577581,-1960.217634272,-1800.970910288 -gdb_63020,CC1(C)C2OC2CC1=O,2.22095,1.77598,1.39842,2.8409,74.13,-0.2443,-0.0198,0.2244,1023.7922,0.157898,-423.048645,-423.040021,-423.039077,-423.081604,33.056,-1875.8459116771,-1887.3211687601,-1897.9900767781,-1747.0170589591 -gdb_63021,CC1(C)N2CC2CC1=O,2.18067,1.81203,1.43382,1.6985,77.96,-0.2249,-0.0223,0.2026,1028.8144,0.170128,-403.159613,-403.150934,-403.14999,-403.192405,33.838,-1933.208391894,-1945.5376887261,-1956.799592749,-1797.53718104 -gdb_63022,CC1(O)C2CC2CC1=O,2.23179,1.76592,1.39907,1.7026,74.42,-0.235,-0.0237,0.2113,1022.0593,0.158544,-423.04768,-423.039189,-423.038245,-423.080378,33.349,-1875.2403654921,-1886.7990812721,-1897.46798929,-1746.2477329251 -gdb_63023,CC1(O)C2CC2NC1=O,2.30656,1.79453,1.38477,2.9083,71.4,-0.2393,0.0201,0.2594,999.9396,0.147797,-439.116132,-439.107808,-439.106864,-439.148571,32.686,-1769.5904402161,-1780.364769746,-1790.440681759,-1646.812656785 -gdb_63024,CC1(O)C2CC2OC1=N,2.29467,1.83198,1.40566,1.916,72.01,-0.2545,0.0155,0.2701,993.9784,0.14744,-439.089011,-439.080811,-439.079867,-439.121391,32.299,-1752.5717686271,-1763.4239092731,-1773.499821286,-1629.7569621651 -gdb_63025,CC1(O)C2CC2OC1=O,2.31363,1.83614,1.40919,3.1391,67.18,-0.2634,-0.0004,0.2629,975.818,0.135232,-458.989831,-458.981762,-458.980818,-459.022107,31.356,-1702.6063645021,-1712.652156083,-1722.135072091,-1586.4638612371 -gdb_63026,CC1(O)C2CN2CC1=O,2.28933,1.78131,1.40883,1.5621,71,-0.2314,-0.0333,0.1981,997.0106,0.146721,-439.080804,-439.072441,-439.071497,-439.113408,32.446,-1747.421802264,-1758.171658943,-1768.247570956,-1624.747557818 -gdb_63027,CC1(O)C2NC2CC1=O,2.25523,1.7989,1.40612,2.6467,71.09,-0.2352,-0.0209,0.2143,998.2571,0.147147,-439.090599,-439.082221,-439.081277,-439.123298,32.553,-1753.568252919,-1764.308696963,-1774.384608976,-1630.953621828 -gdb_63028,CC1(O)C2OC2CC1=O,2.27415,1.8172,1.40432,1.4082,67.25,-0.2445,-0.03,0.2146,979.8492,0.134252,-458.973384,-458.965038,-458.964093,-459.006251,31.826,-1692.2857239791,-1702.157695567,-1711.639984066,-1576.5140785331 -gdb_63029,CC1(C)C2CC3(CC3)C12,3.15592,1.21338,1.14716,0.1916,90.64,-0.2366,0.0954,0.332,1233.2145,0.205102,-351.118159,-351.109133,-351.108189,-351.151064,36.28,-2192.133038001,-2206.9115024601,-2219.952394498,-2037.0404235971 -gdb_63030,CC1(C)C2CC3(OC3)C12,3.26314,1.20625,1.14617,1.8426,83.01,-0.2462,0.0854,0.3317,1193.5305,0.181112,-387.043686,-387.034929,-387.033985,-387.076451,34.632,-2009.067327395,-2022.2368587781,-2034.091758806,-1867.0017998311 -gdb_63031,CC1(C)C2N1CC21CC1,3.29472,1.22086,1.15686,1.5486,87.07,-0.2183,0.0793,0.2976,1207.9904,0.193461,-367.157934,-367.149024,-367.148079,-367.190783,35.452,-2068.488037132,-2082.4501123821,-2094.897380906,-1919.7376561911 -gdb_63032,CC1(C)C2N1CC21CN1,3.34351,1.22029,1.15967,2.3437,83.41,-0.2183,0.072,0.2904,1184.0273,0.182191,-383.199186,-383.190426,-383.189482,-383.231961,34.556,-1945.769867056,-1958.9368884031,-1970.791788431,-1803.350424416 -gdb_63033,CC1(C)C2N1CC21CO1,3.40789,1.21565,1.1566,2.5635,79.56,-0.2289,0.0733,0.3022,1167.7502,0.16932,-403.081982,-403.073311,-403.072367,-403.114735,33.863,-1884.494240715,-1896.8285576191,-1908.090461642,-1748.79855701 -gdb_63034,CC1(C)C2OC3(CC3)C12,3.42634,1.23362,1.15684,1.5165,83.57,-0.2208,0.08,0.3008,1187.219,0.180624,-387.036401,-387.027556,-387.026612,-387.069206,35.015,-2004.4959243301,-2017.6102349211,-2029.465134949,-1862.4554971261 -gdb_63035,CC1(O)C2CC3(CC3)C12,3.20294,1.22141,1.15337,1.2845,83.16,-0.2386,0.076,0.3146,1182.3422,0.181333,-387.042129,-387.033369,-387.032424,-387.074804,35.198,-2008.090295882,-2021.257944738,-2033.112217257,-1865.968292508 -gdb_63036,CC1(O)C2CC3(CN3)C12,3.26622,1.23166,1.16275,2.5451,79.59,-0.2345,0.0734,0.3078,1155.5567,0.170132,-403.084175,-403.075552,-403.074608,-403.116801,34.263,-1885.8703679521,-1898.2348052881,-1909.496709311,-1750.094990604 -gdb_63037,CC1(O)C2CC3(CO3)C12,3.29175,1.24915,1.17697,2.04,75.96,-0.25,0.0684,0.3184,1128.7301,0.157443,-422.969363,-422.960873,-422.959929,-423.001909,33.488,-1826.0957431391,-1837.655086428,-1848.323994446,-1697.007729204 -gdb_63038,CC1(O)C2OC3(CC3)C12,3.47453,1.24034,1.16409,0.5523,76.04,-0.2184,0.0684,0.2868,1136.5725,0.156849,-422.959254,-422.950688,-422.949744,-422.991817,33.909,-1819.752254658,-1831.263907263,-1841.932815281,-1690.674908376 -gdb_63039,CC1(C)C2CC3C2CC13,2.50439,1.92496,1.50574,0.0501,88.31,-0.269,0.0949,0.3639,1012.5677,0.208166,-351.124696,-351.117051,-351.116107,-351.155936,32.948,-2196.235064334,-2211.8801187221,-2224.92101076,-2040.0976474451 -gdb_63040,CC1(C)C2CC3C2OC13,2.55476,1.98226,1.52903,1.566,80.53,-0.2355,0.0816,0.3171,968.6458,0.18366,-387.050454,-387.042849,-387.041905,-387.081813,31.821,-2013.3143083071,-2027.2067300581,-2039.061630086,-1870.3665030891 -gdb_63041,CC1(C)C2NC3C2OC13,2.58287,2.01846,1.54001,1.2009,77.14,-0.2268,0.0686,0.2954,945.26,0.172114,-403.088084,-403.080577,-403.079633,-403.119391,31.188,-1888.323300633,-1901.3880380131,-1912.649942036,-1751.720238914 -gdb_63042,CC1(C)C2OC3C2OC13,2.60579,2.04027,1.55031,0.2803,73.09,-0.2385,0.0621,0.3007,925.8656,0.159337,-422.973742,-422.966306,-422.965362,-423.005046,30.493,-1828.8436050501,-1841.064342825,-1851.7332508431,-1698.976224937 -gdb_63043,CC1(O)C2CC3C2CC13,2.56674,1.97334,1.52884,1.2841,81.31,-0.2524,0.0784,0.3308,964.0565,0.184186,-387.056547,-387.049037,-387.048093,-387.087713,31.996,-2017.1377206441,-2031.08975575,-2042.944655778,-1874.068806189 -gdb_63044,CC1(O)C2CC3C2OC13,2.63298,2.02713,1.55175,2.2762,73.1,-0.239,0.069,0.308,919.8057,0.160665,-422.984315,-422.977243,-422.976299,-423.015246,29.999,-1835.4782577071,-1847.9274087581,-1858.596316776,-1705.376816737 -gdb_63045,CC1(O)C2CN3C2CC13,2.65494,1.96959,1.55007,1.4878,77.48,-0.2212,0.0687,0.2899,940.2571,0.172591,-403.089996,-403.082615,-403.08167,-403.121087,31.164,-1889.523097841,-1902.666901355,-1913.928177869,-1752.784494178 -gdb_63046,CC1(O)C2NC3C2NC13,2.62974,2.03827,1.55694,1.875,73.83,-0.2131,0.0652,0.2783,915.7234,0.161493,-419.138673,-419.131361,-419.130416,-419.169741,30.605,-1771.46418209,-1783.7621034721,-1794.430383981,-1641.088519687 -gdb_63047,CC1(O)C2NC3C2OC13,2.65867,2.0672,1.56475,2.4957,69.73,-0.228,0.0528,0.2808,896.1888,0.149016,-439.020639,-439.013678,-439.012734,-439.051452,29.411,-1709.6677232791,-1721.297347576,-1731.373259589,-1585.869610214 -gdb_63048,CC1(O)C2OC3C2OC13,2.67772,2.07293,1.57276,1.5035,66.12,-0.2306,0.0537,0.2843,880.9115,0.135397,-458.8962,-458.888952,-458.888007,-458.927347,29.455,-1643.8520693231,-1654.413045793,-1663.895334292,-1527.001108397 -gdb_63049,CC1(C)C2CC3CC1C23,2.72212,1.56139,1.55359,0.1477,88.17,-0.2555,0.0857,0.3413,1047.4325,0.206997,-351.124656,-351.116602,-351.115657,-351.156352,33.75,-2196.2099639741,-2211.5983671811,-2224.63863171,-2040.3586911891 -gdb_63050,CC1(C)C2CC3CC1N23,2.77999,1.57761,1.57287,1.6998,84.16,-0.2177,0.08,0.2978,1024.4447,0.195611,-367.167091,-367.159118,-367.158174,-367.198797,32.839,-2074.2341370451,-2088.7841882281,-2101.232084261,-1924.7665133171 -gdb_63051,CC1(C)C2CC3OC1C23,2.80081,1.61792,1.60192,1.6807,80.9,-0.2337,0.081,0.3147,994.4907,0.183016,-387.049663,-387.041822,-387.040878,-387.081278,32.211,-2012.8179486881,-2026.5622783151,-2038.417178343,-1870.0307857741 -gdb_63052,CC1(C)C2OC3CN1C23,2.86205,1.67005,1.65974,0.5271,77.58,-0.2101,0.069,0.2791,958.0346,0.171418,-403.081927,-403.074309,-403.073365,-403.113296,31.327,-1884.4597277201,-1897.4548116011,-1908.716715624,-1747.895571559 -gdb_63053,CC1(O)C2CC3CC1C23,2.78313,1.57966,1.56269,1.2486,81.07,-0.2477,0.0782,0.3258,1002.0972,0.183184,-387.05244,-387.044594,-387.04365,-387.083991,32.7,-2014.560541181,-2028.301733263,-2040.156633291,-1871.733217691 -gdb_63054,CC1(O)C2CC3CC1N23,2.84096,1.59925,1.58138,2.7172,77.06,-0.2185,0.0721,0.2907,978.8965,0.171621,-403.09273,-403.084945,-403.084001,-403.124301,31.86,-1891.2387074471,-1904.128997325,-1915.390901348,-1754.801308104 -gdb_63055,CC1(O)C2CC3OC1C23,2.86106,1.6323,1.6167,0.3845,73.83,-0.231,0.0669,0.298,949.6703,0.159203,-422.976519,-422.968923,-422.967979,-423.007941,31.126,-1830.5861975431,-1842.7065338781,-1853.375441896,-1700.792863492 -gdb_63056,CC1(O)C2CN3CC1C23,2.8905,1.58348,1.57833,1.9389,77.37,-0.2075,0.0694,0.2769,976.2882,0.17174,-403.083755,-403.076099,-403.075155,-403.11517,31.665,-1885.606814172,-1898.578052711,-1909.839956734,-1749.071523425 -gdb_63057,CC1(C)C2CC3CC2C13,3.03708,1.61527,1.38222,0.0845,88.6,-0.2662,0.0889,0.3551,1060.1399,0.207891,-351.129518,-351.1217,-351.120756,-351.161053,33.134,-2199.2609127321,-2214.7974080631,-2227.838300101,-2043.308610998 -gdb_63058,CC1(C)C2CC3CN2C13,3.07149,1.66552,1.41025,1.4906,85.14,-0.2225,0.0873,0.3098,1029.7079,0.196206,-367.165491,-367.157785,-367.156841,-367.196958,32.308,-2073.230122645,-2087.9477187311,-2100.395614764,-1923.6125242661 -gdb_63059,CC1(C)C2CC3OC2C13,3.12674,1.6226,1.38969,1.7499,80.55,-0.236,0.0811,0.3171,1018.8852,0.183705,-387.051414,-387.04379,-387.042846,-387.082858,31.814,-2013.9167169471,-2027.7972160271,-2039.652116055,-1871.0222499941 -gdb_63060,CC1(C)C2OC3CC2C13,3.14982,1.66652,1.41078,1.5138,81.43,-0.2356,0.0875,0.3231,1012.4095,0.183405,-387.053824,-387.046138,-387.045194,-387.085302,31.936,-2015.4290136371,-2029.270607159,-2041.125507187,-1872.5558819901 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-gdb_63065,CC1(C)C2C3NC3CN12,3.13611,1.4158,1.33953,2.086,82.34,-0.2104,0.0697,0.2801,1081.1642,0.183609,-383.22235,-383.214103,-383.213159,-383.254484,33.256,-1960.305485532,-1973.7944189961,-1985.649319024,-1817.4838096231 -gdb_63066,CC1(C)C2C3OC3CN12,3.1609,1.44236,1.36093,0.7432,78.35,-0.2177,0.0634,0.2811,1052.895,0.170792,-403.108212,-403.100055,-403.099111,-403.140324,32.493,-1900.953801785,-1913.6106583151,-1924.872562338,-1764.8558848111 -gdb_63067,CC1(C)C2CC3CC3C12,2.96732,1.35727,1.28587,0.1865,88.55,-0.2343,0.0797,0.314,1147.4233,0.207216,-351.136054,-351.127606,-351.126662,-351.16832,34.727,-2203.362311556,-2218.5034762171,-2231.544368255,-2047.8687189011 -gdb_63068,CC1(C)C2CC3CN3C12,2.99274,1.39311,1.32768,1.5561,85.22,-0.22,0.0818,0.3018,1109.9097,0.195553,-367.170959,-367.16271,-367.161766,-367.203014,33.762,-2076.661341857,-2091.0382005561,-2103.486096589,-1927.4127187701 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-gdb_63153,CC1(O)C2CCC2C1=O,2.31363,1.65661,1.30882,2.0123,75.24,-0.2301,-0.0268,0.2034,1057.9438,0.157946,-423.016232,-423.007426,-423.006482,-423.049944,33.363,-1855.5064624601,-1866.867512905,-1877.536420923,-1727.1501240191 -gdb_63154,CC1(O)C2CCN2C1=O,2.39171,1.65073,1.33558,2.9419,71.9,-0.2309,-0.011,0.2198,1033.388,0.14679,-439.070194,-439.061565,-439.060621,-439.103283,32.329,-1740.7639317741,-1751.346871059,-1761.422783072,-1618.394029193 -gdb_63155,CC1(O)C2COC2C1=O,2.3684,1.68706,1.33987,2.5698,68.38,-0.2321,-0.042,0.1901,1008.5967,0.134157,-458.931238,-458.922735,-458.921791,-458.964446,31.629,-1665.8387296651,-1675.61218234,-1685.095098348,-1550.281064788 -gdb_63156,CC1(O)C2OCC2C1=O,2.35181,1.7114,1.35015,0.6585,68.2,-0.2407,-0.0378,0.2028,1004.2308,0.134112,-458.937696,-458.929191,-458.928247,-458.970739,31.676,-1669.8911827871,-1679.663380444,-1689.1462964521,-1554.229978925 -gdb_63157,CC1(C)C2CCC=CC12,2.94031,1.28603,1.18491,0.2399,91.67,-0.2235,0.0239,0.2473,1205.0861,0.206984,-351.167343,-351.158466,-351.157522,-351.200199,35.465,-2222.9964406571,-2237.8684039571,-2250.909295995,-2067.8730783121 -gdb_63158,CC1(C)C2COC=NC12,2.94927,1.41029,1.32702,2.1156,79.52,-0.2295,0.0235,0.253,1078.2441,0.171752,-403.152917,-403.144303,-403.143359,-403.185828,32.854,-1929.0065916301,-1941.376676547,-1952.63858057,-1793.4100543471 -gdb_63159,CC1(C)C2OCC=CC12,3.04313,1.34413,1.24389,1.1054,84.9,-0.2268,0.0138,0.2406,1137.114,0.182395,-387.084449,-387.075672,-387.074727,-387.117308,34.176,-2034.6464767621,-2047.8034579651,-2059.657730484,-1892.639935044 -gdb_63160,CC1(O)C2CCC=CC12,2.97979,1.29466,1.18828,1.1057,84.25,-0.2186,0.021,0.2396,1155.5218,0.183331,-387.092574,-387.083999,-387.083055,-387.12516,34.318,-2039.7449873871,-2053.028725408,-2064.883625436,-1897.567135712 -gdb_63161,CC1(O)C2COC=NC12,2.97397,1.42646,1.34427,1.004,72.24,-0.2281,0.0188,0.2469,1026.0238,0.148013,-439.077993,-439.069698,-439.068753,-439.11055,31.725,-1745.6578744651,-1756.450401756,-1766.52568626,-1622.9541370961 -gdb_63162,CC1(O)C2OCC=CC12,3.08591,1.35206,1.24776,0.6564,77.21,-0.2285,0.0114,0.2399,1088.5172,0.15866,-423.009058,-423.000564,-422.99962,-423.041662,33.055,-1851.004712894,-1862.5615461471,-1873.230454165,-1721.953094481 -gdb_63163,CC1(C)C2CCCC12C,2.15928,1.57226,1.25641,0.1104,92.38,-0.2455,0.0794,0.3249,1198.2047,0.229273,-352.369823,-352.359957,-352.359012,-352.403636,38.474,-2349.711843063,-2365.7403054501,-2379.966561989,-2181.8180450591 -gdb_63164,CC1(C)C2CCCC12O,2.24047,1.58045,1.27356,1.4402,85.15,-0.2326,0.0736,0.3061,1148.0511,0.205557,-388.296206,-388.286637,-388.285693,-388.329669,37.372,-2167.183280161,-2181.6203797241,-2194.661271762,-2012.1847921071 -gdb_63165,CC1(C)C2CCOC12C,2.28172,1.60439,1.28514,1.3058,85.63,-0.2259,0.0804,0.3064,1144.8746,0.204849,-388.29384,-388.284213,-388.283269,-388.327456,37.085,-2165.6985938671,-2180.0992979081,-2193.140189946,-2010.7961146901 -gdb_63166,CC1(C)C2COCC12C,2.22121,1.63653,1.28467,1.5604,85.52,-0.241,0.0833,0.3243,1138.2814,0.205553,-388.293542,-388.284112,-388.283168,-388.326771,36.683,-2165.5115961851,-2180.0359194991,-2193.076811537,-2010.3662710251 -gdb_63167,CC1(C)C2COCC12O,2.30726,1.6395,1.30311,1.4184,78.38,-0.2415,0.0691,0.3105,1089.0525,0.181747,-424.217902,-424.208768,-424.207824,-424.250783,35.597,-1981.7135825761,-1994.6459155571,-2006.5008155851,-1839.4648223841 -gdb_63168,CC1(C)C2OCCC12C,2.25707,1.61072,1.26403,1.4728,85.4,-0.2269,0.0826,0.3095,1149.3192,0.205067,-388.289026,-388.279426,-388.278482,-388.322655,36.939,-2162.677765541,-2177.0954123251,-2190.136304363,-2007.783443981 -gdb_63169,CC1(C)C2OCCC12O,2.33983,1.61738,1.28284,1.3548,78.28,-0.2266,0.0693,0.2959,1100.0944,0.18125,-424.213535,-424.204226,-424.203281,-424.246814,35.877,-1978.973250773,-1991.795769679,-2003.650042198,-1836.974239163 -gdb_63170,CC1(C)C2OCOC12C,2.33196,1.66807,1.31072,1.2951,78.42,-0.2387,0.084,0.3227,1092.3168,0.180741,-424.215094,-424.205676,-424.204732,-424.248602,35.56,-1979.9515373041,-1992.705657729,-2004.560557757,-1838.096225255 -gdb_63171,CC1(O)C2CCCC12C,2.20997,1.58804,1.27248,1.3509,85.28,-0.2378,0.0717,0.3094,1147.6345,0.205435,-388.297924,-388.288331,-388.287387,-388.331381,37.445,-2168.2613406231,-2182.6833799701,-2195.724272008,-2013.259087515 -gdb_63172,CC1(O)C2CCCC12O,2.29146,1.60236,1.28571,2.3737,77.81,-0.2196,0.0633,0.2828,1098.5126,0.182114,-424.224953,-424.215851,-424.214907,-424.257919,35.899,-1986.1381485351,-1999.0905618041,-2010.945461832,-1843.9427266081 -gdb_63173,CC1(O)C2CCOC12C,2.32928,1.62008,1.29909,2.3071,78.5,-0.2296,0.0748,0.3044,1095.9566,0.181098,-424.220154,-424.210801,-424.209856,-424.253465,36.006,-1983.1267328441,-1995.9216413541,-2007.775913873,-1841.1478015221 -gdb_63174,CC1(O)C2COCC12C,2.27757,1.65378,1.30133,1.2943,78.42,-0.2418,0.0737,0.3155,1087.6207,0.181657,-424.220909,-424.211729,-424.210785,-424.253861,35.666,-1983.6005021391,-1996.503969706,-2008.358869734,-1841.396295086 -gdb_63175,CC1(O)C2COCC12O,2.36568,1.66215,1.31806,2.5885,70.98,-0.2316,0.0595,0.2911,1038.8552,0.158218,-460.145545,-460.136805,-460.135861,-460.178058,34.238,-1799.9756810141,-1811.377519544,-1822.046427562,-1670.61093561 -gdb_63176,CC1(O)C2OCCC12C,2.31128,1.62773,1.27644,0.4233,78.2,-0.2224,0.071,0.2934,1099.8513,0.181349,-424.215995,-424.206716,-424.205772,-424.24921,35.835,-1980.5169229131,-1993.358267089,-2005.213167117,-1838.477750727 -gdb_63177,CC1(O)C2OCCC12O,2.39744,1.63656,1.29097,1.2082,70.81,-0.2224,0.0582,0.2806,1052.3695,0.157849,-460.140878,-460.132003,-460.131059,-460.173717,34.437,-1797.0470965111,-1808.364221326,-1819.033129344,-1667.8869190411 -gdb_63178,CC1(O)C2OCOC12C,2.38001,1.68903,1.32566,1.0035,71.28,-0.2346,0.07,0.3045,1043.0713,0.156959,-460.140738,-460.13159,-460.130646,-460.173972,34.464,-1796.9592452511,-1808.1050601091,-1818.7739681271,-1668.046933836 -gdb_63179,CC1(C)C2CCCCC12,2.70704,1.2647,1.16781,0.1422,92.33,-0.2471,0.0773,0.3243,1255.1957,0.230905,-352.37048,-352.361258,-352.360314,-352.403634,36.958,-2350.124116476,-2366.5566946591,-2380.783578707,-2181.8167900411 -gdb_63180,CC1(C)C2CCCOC12,3.00786,1.24694,1.16481,1.2291,85.92,-0.237,0.0838,0.3209,1220.6816,0.206575,-388.287959,-388.278827,-388.277883,-388.321339,35.531,-2162.0082134381,-2176.7195344341,-2189.760426472,-2006.9576421371 -gdb_63181,CC1(C)C2CCOCC12,2.80658,1.32192,1.23303,1.2194,85.45,-0.2396,0.0805,0.3201,1177.4437,0.207115,-388.29185,-388.282997,-388.282053,-388.32461,35.211,-2164.4498509571,-2179.3362469641,-2192.377139002,-2009.0102240761 -gdb_63182,CC1(C)C2COCCN12,2.89089,1.35754,1.27159,0.2654,82.26,-0.2141,0.0862,0.3003,1138.2324,0.195048,-404.32762,-404.31888,-404.317936,-404.360304,34.497,-2038.2916765431,-2052.359800814,-2064.807696847,-1889.181732945 -gdb_63183,CC1(C)C2COCOC12,2.92275,1.36252,1.27734,1.7427,78.38,-0.2425,0.083,0.3256,1118.9279,0.183186,-424.216224,-424.207621,-424.206676,-424.248851,33.585,-1980.6606224741,-1993.9261627341,-2005.7804352531,-1838.2524749961 -gdb_63184,CC1(C)C2OCCOC12,2.94599,1.35314,1.25273,0.7474,78.92,-0.2218,0.0834,0.3052,1133.0453,0.182088,-424.203092,-424.194055,-424.193111,-424.236673,34.184,-1972.4201742861,-1985.41337564,-1997.268275668,-1830.610670394 -gdb_63185,CC1(O)C2CCCCC12,2.7354,1.27395,1.17436,1.3718,84.89,-0.2368,0.076,0.3128,1203.8523,0.207116,-388.296186,-388.287229,-388.286285,-388.329095,35.883,-2167.170729981,-2181.9918650521,-2195.03275709,-2011.824601941 -gdb_63186,CC1(O)C2CCCOC12,2.87274,1.3107,1.20159,0.9942,78,-0.216,0.0736,0.2897,1148.231,0.1827,-424.210953,-424.202041,-424.201097,-424.244393,34.509,-1977.3530225351,-1990.424662514,-2002.279562542,-1835.455039874 -gdb_63187,CC1(O)C2CCOCC12,2.83566,1.33389,1.24085,0.7226,78.02,-0.2375,0.0772,0.3147,1125.9855,0.183365,-424.216947,-424.208372,-424.207428,-424.249471,34.106,-1981.1143114811,-1994.3974219931,-2006.252322021,-1838.6415305761 -gdb_63188,CC1(O)C2COCOC12,2.9527,1.37486,1.28686,0.6548,71,-0.2353,0.077,0.3123,1067.8296,0.159472,-460.140851,-460.13256,-460.131616,-460.173187,32.441,-1797.0301537681,-1808.713743839,-1819.382651857,-1667.5543392711 -gdb_63189,CC1(O)C2OCCOC12,2.96449,1.36444,1.26217,1.5867,71.47,-0.2243,0.0749,0.2992,1082.6632,0.158409,-460.126752,-460.118053,-460.117109,-460.159952,33.013,-1788.1829043771,-1799.610470776,-1810.279378794,-1659.249257656 -gdb_63190,CC1(C)C=C2CC3C2C13,3.17709,1.50314,1.4253,0.9176,89.17,-0.2066,-0.0278,0.1787,1043.2454,0.18214,-349.859691,-349.851691,-349.850746,-349.891424,33.101,-2030.284661703,-2043.9298449081,-2055.784117427,-1887.827568523 -gdb_63191,CC1(C)C=C2CC3C2N13,3.17811,1.58402,1.50828,0.7729,85.11,-0.2071,-0.0415,0.1656,994.6196,0.170034,-365.894233,-365.886285,-365.88534,-365.925932,32.549,-1903.355906237,-1916.1445396571,-1927.405816171,-1767.2548517181 -gdb_63192,CC1(C)C=C2CN3C2C13,3.21665,1.53034,1.44921,1.0318,85.59,-0.2086,-0.0348,0.1737,1014.4297,0.170438,-365.893757,-365.885804,-365.88486,-365.92551,32.404,-1903.0572119531,-1915.8427078281,-1927.104611851,-1766.9900429201 -gdb_63193,CC1(C)N=C2CC3C1N23,3.32481,1.56576,1.48729,2.0223,80.27,-0.2344,-0.0403,0.1941,985.3425,0.158954,-381.978767,-381.970997,-381.970053,-382.010369,31.354,-1807.797580699,-1819.8087304681,-1830.477638486,-1678.0130317741 -gdb_63194,CC1(C)N=C2NC3C2C13,3.27005,1.55816,1.46957,3.4101,81.02,-0.221,-0.0498,0.1713,988.8593,0.15802,-381.938988,-381.931118,-381.930174,-381.970638,32.11,-1782.835900188,-1794.7842990571,-1805.453207075,-1653.081471695 -gdb_63195,CC1(C)N=C2OC3C2C13,3.27606,1.57837,1.48108,3.5262,76.46,-0.2154,-0.0534,0.1619,966.0021,0.144942,-401.817725,-401.809843,-401.808899,-401.849439,31.783,-1719.013214816,-1730.065530833,-1740.141442846,-1596.036511032 -gdb_63196,CC1(O)C=C2CC3C2C13,3.29395,1.50482,1.42943,1.7142,81.66,-0.2183,-0.0387,0.1796,999.1024,0.158587,-385.789347,-385.7816,-385.780655,-385.820901,31.937,-1849.8099357581,-1861.8361457431,-1872.504426252,-1720.355456567 -gdb_63197,CC1(O)C=C2CN3C2C13,3.30506,1.54588,1.46272,1.5896,78.62,-0.2164,-0.0454,0.171,968.704,0.146214,-401.820461,-401.812383,-401.811439,-401.853138,31.53,-1720.7300794401,-1731.659403693,-1741.735315706,-1598.357666823 -gdb_63198,CC1(C=CC(=O)C1=O)C,2.58417,1.51837,1.20573,5.0158,75.68,-0.2299,-0.0921,0.1377,1076.6455,0.134417,-421.873669,-421.864924,-421.86398,-421.907041,32.383,-1766.3895168071,-1776.0117398131,-1785.4946558211,-1651.1907870781 -gdb_63199,CC1(O)C=CC(=O)C1=O,2.64095,1.54104,1.21796,3.791,68.44,-0.2374,-0.0989,0.1385,1029.3487,0.110553,-457.797196,-457.788679,-457.787735,-457.830438,31.256,-1582.0687882011,-1590.056350262,-1598.35327426,-1479.903420402 -gdb_63200,CC1(C)C=CC2CC1C2,2.60786,1.54034,1.49518,0.1826,89.82,-0.2308,0.0227,0.2535,1071.1779,0.207417,-351.159715,-351.151468,-351.150523,-351.191553,34.558,-2218.209802005,-2233.4770959751,-2246.517360504,-2062.4476354981 -gdb_63201,CC1(C)C=CC2CC1O2,2.65924,1.587,1.54358,1.6191,82.29,-0.2326,0.0067,0.2393,1021.5761,0.183277,-387.082205,-387.074128,-387.073184,-387.113991,33.158,-2033.2383465661,-2046.8345840691,-2058.689484097,-1890.5584876911 -gdb_63202,CC1(O)C=CC2CC1C2,2.66663,1.57449,1.51509,1.1694,82.82,-0.2376,0.013,0.2506,1022.5873,0.183619,-387.088031,-387.079919,-387.078975,-387.119836,33.521,-2036.8942140001,-2050.468488688,-2062.323388716,-1894.226277796 -gdb_63203,CC1(O)C=CC2CC1O2,2.71924,1.6196,1.56161,1.5863,75.29,-0.2344,0.001,0.2355,974.4273,0.159403,-423.009042,-423.001095,-423.000151,-423.040812,32.167,-1850.9946727501,-1862.8947534261,-1873.563661444,-1721.419711831 -gdb_63204,CC1(C)C=CC2CCC12,2.69377,1.48797,1.27567,0.1207,90.32,-0.2338,0.0258,0.2596,1137.3505,0.206714,-351.164581,-351.155938,-351.154994,-351.197159,34.999,-2221.263260799,-2236.2820612051,-2249.322953243,-2065.9654509521 -gdb_63205,CC1(C)C=CC2COC12,2.68331,1.58868,1.32942,1.5237,83.35,-0.2415,0.0185,0.26,1073.3147,0.182957,-387.089638,-387.081226,-387.080282,-387.122126,33.243,-2037.902620963,-2051.2886429511,-2063.143542979,-1895.6632734061 -gdb_63206,CC1(C)C=CC2OCC12,2.7598,1.50236,1.28757,1.9956,82.52,-0.2391,0.0114,0.2505,1091.3179,0.183048,-387.085745,-387.077353,-387.076409,-387.118304,33.229,-2035.459728426,-2048.8583005941,-2060.713200622,-1893.2649340081 -gdb_63207,CC1(O)C=CC2CCC12,2.74931,1.50979,1.28671,1.1834,83.33,-0.2421,0.015,0.2571,1090.4091,0.182828,-387.092647,-387.084128,-387.083184,-387.125213,34.019,-2039.7907955441,-2053.109674069,-2064.964574097,-1897.600393689 -gdb_63208,CC1(O)C=CC2COC12,2.72755,1.61502,1.34228,1.9695,76.25,-0.2477,0.0079,0.2556,1026.3337,0.159044,-423.016685,-423.008364,-423.007419,-423.049222,32.283,-1855.7907240371,-1867.4561163471,-1878.124396856,-1726.6970625211 -gdb_63209,CC1(O)C=CC2OCC12,2.81375,1.52539,1.29942,2.1827,75.59,-0.2421,0.0014,0.2436,1044.1813,0.159166,-423.013212,-423.004971,-423.004027,-423.04571,32.222,-1853.6113852801,-1865.3269783101,-1875.995886328,-1724.4932509131 -gdb_63210,CC1(C=CC=CC=C1)C,2.66983,1.50212,1.24978,0.2077,93.04,-0.2117,-0.0328,0.179,1120.3918,0.183286,-349.979721,-349.971208,-349.970263,-350.011931,34.494,-2105.604566973,-2118.9278380611,-2130.78211058,-1963.4467955861 -gdb_63211,CC1(O)C=CC=CC=C1,2.70923,1.51664,1.25785,1.2484,85.58,-0.2159,-0.0359,0.18,1072.5175,0.159374,-385.908119,-385.899806,-385.898862,-385.940209,33.465,-1924.340434706,-1936.011474597,-1946.680382615,-1795.222300339 -gdb_63212,CC1(C=CCC12CC2)C,2.03453,1.81049,1.34793,0.086,89.95,-0.2341,0.029,0.2632,1111.7285,0.205641,-351.16017,-351.151201,-351.150257,-351.193172,36.335,-2218.4953186,-2233.3095510721,-2246.35044311,-2063.4635725691 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-gdb_63261,CC1(C)CC(=O)C1(C)O,2.05197,1.54635,1.37167,2.2062,78.44,-0.2443,-0.025,0.2193,1113.0787,0.17865,-424.244139,-424.233851,-424.232907,-424.27842,38.811,-1998.1775362091,-2010.3857238041,-2022.2406238321,-1856.807288617 -gdb_63262,CC1(C(=O)NC1(C)C)C,2.04996,1.4731,1.34777,3.7456,82.39,-0.2365,0.0435,0.2801,1154.9733,0.191268,-404.390784,-404.380225,-404.379281,-404.425949,39.521,-2077.927655019,-2090.854340419,-2103.302236452,-1930.37456125 -gdb_63263,CC1(C)NC(=O)C1(C)O,2.10156,1.50752,1.37136,2.7307,75.51,-0.2411,0.0263,0.2674,1105.275,0.167616,-440.318696,-440.308428,-440.307484,-440.353153,38.297,-1896.358553378,-1907.6901109,-1918.952014923,-1761.476121337 -gdb_63264,CC1(C)OC(=N)C1(C)C,2.02522,1.5195,1.37549,2.8423,83.03,-0.2545,0.037,0.2915,1146.4331,0.191413,-404.37231,-404.36197,-404.361026,-404.406983,38.943,-2066.3350537531,-2079.399163624,-2091.847059657,-1918.473225556 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-gdb_63269,CC1(O)CC(=O)C1(C)C,2.06451,1.49285,1.35413,3.0271,78.54,-0.2322,-0.0154,0.2168,1123.7954,0.178558,-424.244659,-424.234418,-424.233474,-424.278975,38.872,-1998.5038408891,-2010.741521407,-2022.596421435,-1857.155556112 -gdb_63270,CC1(O)CC(=O)C1(C)O,2.09986,1.55241,1.37519,4.2189,71.65,-0.227,-0.0214,0.2057,1074.5607,0.155116,-460.173343,-460.16349,-460.162546,-460.207142,37.478,-1817.4191761961,-1828.122597209,-1838.791505227,-1688.861407366 -gdb_63271,CC1(CC(=O)C12CC2)C,2.11128,1.59081,1.24719,2.978,83.54,-0.2341,-0.0162,0.2179,1139.3612,0.180207,-387.0996,-387.090152,-387.089207,-387.13378,36.116,-2044.1538656211,-2056.8897882851,-2068.744060804,-1902.9762632921 -gdb_63272,CC1(C)CC(=O)C11CN1,2.10448,1.62057,1.25231,4.2307,79.98,-0.2325,-0.0262,0.2063,1116.9168,0.168969,-403.134904,-403.12568,-403.124735,-403.168733,35.173,-1917.7032720131,-1929.6905764401,-1940.951852954,-1782.682787992 -gdb_63273,CC1(C)CC(=O)C11CO1,2.11888,1.63852,1.26063,3.4296,76.23,-0.2415,-0.0382,0.2033,1097.3328,0.156205,-423.016768,-423.007586,-423.006641,-423.05052,34.47,-1855.8428072841,-1866.9679143451,-1877.636194854,-1727.5115692031 -gdb_63274,CC1(C)NC(=N)C11CO1,2.13584,1.67188,1.27774,4,78.06,-0.2354,0.0147,0.25,1090.5145,0.157369,-419.183326,-419.174128,-419.173184,-419.216714,34.927,-1799.484341467,-1810.598780875,-1821.267688893,-1670.5644999441 -gdb_63275,CC1(C2(CC2)C(=O)N1)C,2.10847,1.63739,1.26794,3.847,80.12,-0.2417,0.0371,0.2788,1112.5879,0.169125,-403.170622,-403.161078,-403.160134,-403.205973,35.726,-1940.116638475,-1951.903140022,-1963.1650440451,-1806.051223152 -gdb_63276,CC1(C)NC(=O)C11CN1,2.10459,1.66352,1.27131,5.1921,76.56,-0.2368,0.024,0.2608,1091.3981,0.157973,-419.206331,-419.197128,-419.196184,-419.239921,34.758,-1813.920186012,-1825.0314878751,-1835.700395893,-1685.127101307 -gdb_63277,CC1(C)NC(=O)C11CO1,2.1259,1.67283,1.2757,4.3438,72.9,-0.2449,0.0124,0.2573,1074.1107,0.145247,-439.088941,-439.079768,-439.078824,-439.122623,34.037,-1752.527842997,-1762.769417386,-1772.845329399,-1630.530053253 -gdb_63278,CC1(C)OC(=N)C11CC1,2.08844,1.68365,1.28873,2.959,80.84,-0.2512,0.0301,0.2813,1106.1844,0.169305,-403.152283,-403.14311,-403.142166,-403.185688,35.148,-1928.6087509241,-1940.62805831,-1951.889962333,-1793.3222030871 -gdb_63279,CC1(C)OC(=N)C11CN1,2.0837,1.71286,1.29295,4.0981,77.48,-0.2533,0.0183,0.2716,1084.7317,0.157992,-419.187836,-419.178856,-419.177912,-419.221075,34.219,-1802.314407057,-1813.565643427,-1824.234551445,-1673.301066693 -gdb_63280,CC1(C)OC(=N)C11CO1,2.10778,1.72185,1.29847,3.1855,73.91,-0.2653,0.0049,0.2702,1066.8434,0.145228,-439.070499,-439.061554,-439.06061,-439.103809,33.5,-1740.955322019,-1751.33996846,-1761.415880473,-1618.724098927 -gdb_63281,CC1(C2(CC2)C(=O)O1)C,2.09012,1.68809,1.29218,4.4453,75.68,-0.2646,0.0134,0.278,1087.1626,0.157447,-423.057007,-423.048021,-423.047077,-423.090263,34.026,-1881.0931419351,-1892.34124076,-1903.010148778,-1752.45065939 -gdb_63282,CC1(C)OC(=O)C11CN1,2.08126,1.71896,1.29585,5.3272,72.23,-0.2577,0.0009,0.2587,1065.9624,0.146049,-439.092094,-439.083265,-439.082321,-439.125254,33.154,-1754.506378874,-1764.963816359,-1775.039728372,-1632.181029432 -gdb_63283,CC1(C)OC(=O)C11CO1,2.10162,1.72856,1.30073,4.3231,68.68,-0.2688,-0.0126,0.2562,1048.5701,0.133259,-458.973563,-458.96477,-458.963826,-459.006791,32.449,-1692.3980480901,-1701.989523155,-1711.472439163,-1576.8529333931 -gdb_63284,CC1(O)CC(=O)C11CC1,2.1518,1.62734,1.25565,3.3548,76.93,-0.2344,-0.0175,0.2169,1092.0664,0.156639,-423.026798,-423.017671,-423.016727,-423.060438,34.913,-1862.136722554,-1873.2963426101,-1883.965250628,-1733.7352034651 -gdb_63285,CC1(O)CC(=O)C11CN1,2.15038,1.65906,1.26139,4.8455,73.32,-0.2332,-0.0296,0.2036,1069.515,0.145243,-439.06262,-439.053614,-439.05267,-439.096252,34.055,-1736.0111786081,-1746.3575470001,-1756.433459013,-1613.982013414 -gdb_63286,CC1(O)CC(=O)C11CO1,2.17306,1.66626,1.2624,4.4773,69.61,-0.2431,-0.0391,0.204,1055.471,0.132333,-458.939145,-458.930213,-458.929269,-458.972702,33.365,-1670.8004433281,-1680.304694642,-1689.78761065,-1555.4617790921 -gdb_63287,CC1(C)CC(=O)C1C#C,1.90112,1.6325,1.10028,2.9572,82.44,-0.2386,-0.0228,0.2158,1180.7048,0.155506,-385.873307,-385.863705,-385.862761,-385.907452,36.284,-1902.4955913981,-1913.3577721881,-1924.026680206,-1774.666988026 -gdb_63288,CC1(C)CC(=O)C1C#N,1.90399,1.65064,1.10829,5.3076,77.11,-0.2651,-0.0421,0.2229,1153.6111,0.145241,-401.979766,-401.970523,-401.969579,-402.013778,34.193,-1820.6954006851,-1830.8936769531,-1840.969588966,-1699.1607125831 -gdb_63289,CC1(C)NC(=O)C1C#C,1.91553,1.6705,1.10095,3.9907,79.3,-0.2419,0.0265,0.2684,1160.1629,0.144692,-401.947158,-401.937596,-401.936652,-401.981367,35.757,-1800.233587213,-1810.23168811,-1820.307600123,-1678.822518384 -gdb_63290,CC1(C)OC(=N)C1C#C,1.97154,1.66529,1.11932,2.9054,79.56,-0.2636,0.0211,0.2847,1151.9778,0.144696,-401.926718,-401.917351,-401.916406,-401.960591,35.194,-1787.407303253,-1797.527768405,-1807.603052909,-1665.7853914 -gdb_63291,CC1(C)OC(=N)C1C#N,1.97372,1.68858,1.12955,4.6663,74.47,-0.2822,0.0011,0.2833,1123.4325,0.134456,-418.032172,-418.023198,-418.022254,-418.065803,33.096,-1704.976465995,-1714.454361931,-1723.937277939,-1589.580070931 -gdb_63292,CC1(C)OC(=O)C1C#C,1.98013,1.66495,1.12077,4.1248,74.59,-0.2621,0.0047,0.2669,1133.2178,0.132712,-421.831442,-421.822238,-421.821294,-421.865196,34.159,-1739.891694264,-1749.225890639,-1758.7088066471,-1624.932672973 -gdb_63293,CC1(C)OC(=O)C1C#N,1.97625,1.68975,1.12998,4.9215,69.59,-0.2929,-0.016,0.2768,1105.6366,0.122437,-437.935702,-437.926883,-437.925939,-437.969224,32.081,-1656.7116112601,-1665.398218347,-1674.2881383501,-1547.984381848 -gdb_63294,CC1(O)CC(=O)C1C#C,1.92349,1.65479,1.10504,3.3109,75.3,-0.2395,-0.0258,0.2137,1135.8534,0.131672,-421.799933,-421.790558,-421.789614,-421.833872,35.226,-1720.1195131831,-1729.3464055191,-1738.829321527,-1605.276581057 -gdb_63295,CC1(O)CC(=O)C1C#N,1.92491,1.67506,1.11413,5.5693,70.12,-0.265,-0.0452,0.2198,1108.4946,0.121324,-437.906033,-437.896994,-437.896049,-437.939882,33.162,-1638.0940467391,-1646.6426018461,-1655.53189434,-1529.5720127701 -gdb_63296,CC1(C)CC(=N)N1C=O,2.27371,1.45644,1.10749,5.0138,79,-0.2532,-0.0234,0.2298,1174.076,0.15792,-419.243111,-419.233796,-419.232851,-419.277074,34.436,-1836.999967032,-1848.040987887,-1858.709268396,-1708.4409431841 -gdb_63297,CC1(C)CC(=O)C1C=O,1.81277,1.70631,1.10406,2.7598,76.91,-0.2463,-0.0347,0.2117,1167.2698,0.155443,-423.050284,-423.040732,-423.039788,-423.08484,35.043,-1876.874398928,-1887.7673276591,-1898.436235677,-1749.047678083 -gdb_63298,CC1(C)CC(=O)N1C=N,2.17458,1.4929,1.10335,5.5668,80.14,-0.2469,-0.0183,0.2287,1180.7072,0.157693,-419.241666,-419.232228,-419.231284,-419.275828,34.683,-1836.0932165271,-1847.0570537751,-1857.7259617931,-1707.6590669701 -gdb_63299,CC1(CC(=O)N1C=O)C,2.18665,1.48661,1.10339,6.0813,74.76,-0.2543,-0.0354,0.2189,1161.0168,0.145284,-439.140234,-439.130969,-439.130025,-439.174233,33.739,-1784.7146621341,-1794.898505695,-1804.974417708,-1662.9157927431 -gdb_63300,CC1(C)NC(=O)C1C=O,1.83244,1.73967,1.11025,3.3712,73.61,-0.2535,-0.032,0.2215,1144.8796,0.14474,-439.123859,-439.11436,-439.113415,-439.158563,34.468,-1774.439202259,-1784.476208714,-1794.551493218,-1653.082726713 -gdb_63301,CC1(C)OC(=N)C1C=O,1.87409,1.74722,1.12357,2.1666,74.02,-0.2609,-0.0369,0.224,1137.9845,0.144643,-439.104691,-439.095349,-439.094405,-439.138943,34.028,-1762.411109747,-1772.546635115,-1782.622547128,-1640.771000133 -gdb_63302,CC1(C)OC(=O)C1C=O,1.87871,1.74752,1.12683,3.0417,69.21,-0.2691,-0.0445,0.2246,1118.458,0.132745,-459.008331,-458.999199,-458.998254,-459.042396,32.932,-1714.2152810021,-1723.594030516,-1733.076319015,-1599.195391338 -gdb_63303,CC1(O)CC(=O)C1C=O,1.83019,1.73302,1.10357,1.8093,69.85,-0.2498,-0.0384,0.2114,1124.2433,0.131737,-458.977946,-458.968647,-458.967703,-459.012371,33.904,-1695.1484200371,-1704.422375548,-1713.905291556,-1580.354433613 -gdb_63304,CC1(C)CC(=O)C2CC12,2.48426,1.49864,1.22454,3.2406,81.99,-0.2334,-0.0076,0.2258,1125.1986,0.18233,-387.123508,-387.114885,-387.113941,-387.156175,34.463,-2059.1563507931,-2072.4099683821,-2084.26486841,-1917.0293273471 -gdb_63305,CC1(C)CC(=O)C2CN12,2.59072,1.52192,1.26141,2.5314,78.76,-0.2394,-0.0211,0.2183,1087.6828,0.170355,-403.160214,-403.151748,-403.150804,-403.192702,33.679,-1933.5855248031,-1946.0484810521,-1957.310385075,-1797.7235512131 -gdb_63306,CC1(C)CC(=O)C2NC12,2.53197,1.51389,1.23721,3.4103,78.56,-0.231,-0.0155,0.2155,1100.2053,0.170821,-403.162463,-403.153916,-403.152972,-403.195132,33.737,-1934.9967925441,-1947.408920564,-1958.670824587,-1799.2483980831 -gdb_63307,CC1(C)CC(=O)C2OC12,2.58267,1.50966,1.2444,3.0463,74.65,-0.2418,-0.0293,0.2126,1082.1856,0.158012,-423.04423,-423.035734,-423.03479,-423.076973,32.986,-1873.0754594421,-1884.6310376771,-1895.299945695,-1744.1110647801 -gdb_63308,CC1(C)CC(=O)N2CC12,2.63897,1.46808,1.24319,4.1633,78.12,-0.2475,-0.0075,0.24,1103.0181,0.170589,-403.165939,-403.157411,-403.156467,-403.19872,33.528,-1937.178013828,-1949.6020645191,-1960.863968542,-1801.499900375 -gdb_63309,CC1(C)NC(=O)C2CC12,2.51487,1.53132,1.25464,3.9798,78.99,-0.2349,0.0311,0.266,1097.1807,0.171432,-403.194966,-403.186433,-403.185489,-403.227559,33.9,-1955.392717571,-1967.8136307171,-1979.07553474,-1819.596632426 -gdb_63310,CC1(C)NC(=O)C2NC12,2.56935,1.5288,1.26278,4.3305,75.77,-0.2309,0.0237,0.2546,1077.4439,0.159912,-419.232284,-419.22384,-419.222896,-419.264847,33.203,-1830.205927089,-1841.793508283,-1852.462416301,-1700.768390641 -gdb_63311,CC1(C)NC(=O)C2OC12,2.61552,1.53069,1.27343,4.2726,71.86,-0.2423,0.0089,0.2512,1057.41,0.147112,-439.113859,-439.105485,-439.104541,-439.146418,32.465,-1768.164112259,-1778.907066339,-1788.982978352,-1645.461629908 -gdb_63312,CC1(C)NC(=O)N2CC12,2.65835,1.52081,1.28224,4.9934,75.36,-0.2517,0.0358,0.2875,1068.9904,0.15957,-419.235754,-419.227276,-419.226332,-419.268455,33.05,-1832.383383319,-1843.9496292071,-1854.618537225,-1703.032443113 -gdb_63313,CC1(C)OC(=N)C2CC12,2.47822,1.60768,1.29707,3.3901,80.33,-0.2487,0.0294,0.2782,1079.4854,0.171057,-403.173506,-403.165032,-403.164088,-403.206038,33.615,-1941.926374431,-1954.384310608,-1965.646214631,-1806.092011237 -gdb_63314,CC1(C)OC(=N)C2NC12,2.52704,1.61114,1.30403,3.7942,77.18,-0.2456,0.0199,0.2655,1059.3959,0.159563,-419.211205,-419.202865,-419.201921,-419.243641,32.831,-1816.978664878,-1828.631507008,-1839.300415026,-1687.461434787 -gdb_63315,CC1(C)OC(=N)C2OC12,2.57358,1.61276,1.31431,3.5645,73.3,-0.2613,0.0057,0.267,1039.5239,0.146772,-439.093134,-439.084867,-439.083923,-439.125571,32.073,-1755.1589882341,-1765.969085777,-1776.0449977901,-1632.379949785 -gdb_63316,CC1(C)OC(=N)N2CC12,2.61581,1.59341,1.32389,4.3374,76.57,-0.2519,0.032,0.2839,1052.3833,0.15915,-419.210756,-419.202383,-419.201439,-419.243346,32.685,-1816.696913337,-1828.32904767,-1838.997955688,-1687.276319632 -gdb_63317,CC1(C)OC(=O)C2CC12,2.50075,1.60097,1.3,4.5506,75.02,-0.2586,0.0137,0.2723,1060.6223,0.158908,-423.075572,-423.067253,-423.066309,-423.108004,32.63,-1892.7428465201,-1904.409493848,-1915.078401866,-1763.583296559 -gdb_63318,CC1(C)OC(=O)C2NC12,2.5433,1.60875,1.3079,5.121,71.79,-0.2494,0.0035,0.2529,1039.938,0.147371,-439.11188,-439.10368,-439.102736,-439.144237,31.884,-1766.9222719481,-1777.774412594,-1787.850324607,-1644.093032779 -gdb_63319,CC1(C)OC(=O)C2OC12,2.58665,1.61194,1.31795,4.451,67.93,-0.2627,-0.0116,0.2511,1020.2419,0.134551,-458.992588,-458.984455,-458.983511,-459.024951,31.144,-1704.3364068151,-1714.3420378201,-1723.8249538281,-1588.2484968331 -gdb_63320,CC1(C)OC(=O)N2CC12,2.63922,1.58809,1.32869,5.127,71.34,-0.2727,0.0175,0.2903,1033.3734,0.147101,-439.115389,-439.107166,-439.106222,-439.147879,31.662,-1769.1242010291,-1779.961908968,-1790.037820981,-1646.378420557 -gdb_63321,CC1(O)CC(=O)C2CC12,2.55818,1.51727,1.23686,3.4749,75.11,-0.2349,-0.008,0.2269,1079.8407,0.158516,-423.050876,-423.042464,-423.041519,-423.083402,33.394,-1877.2458842561,-1888.854173247,-1899.522453756,-1748.1453201411 -gdb_63322,CC1(O)CC(=O)C2NC12,2.60912,1.5307,1.2505,3.18,71.6,-0.2331,-0.0157,0.2174,1055.0186,0.146953,-439.089606,-439.081244,-439.0803,-439.122165,32.718,-1752.9451364821,-1763.6956206701,-1773.771532683,-1630.2426541311 -gdb_63323,CC1(O)CC(=O)C2OC12,2.66355,1.52433,1.25733,3.1471,67.76,-0.244,-0.0299,0.2141,1037.425,0.134084,-458.970487,-458.962158,-458.961214,-459.003168,31.985,-1690.4678304061,-1700.3504696471,-1709.833385655,-1574.579468286 -gdb_63324,CC1(O)CC(=O)N2CC12,2.72415,1.47912,1.25017,4.7135,71.21,-0.2497,-0.0093,0.2404,1059.3789,0.146583,-439.092434,-439.084062,-439.083118,-439.125228,32.551,-1754.7197319341,-1765.463941032,-1775.539853045,-1632.1647141981 -gdb_63325,CC1(C)CC(=N)NC1=O,2.52146,1.43191,1.14452,0.4541,78.2,-0.2542,-0.0053,0.2489,1142.4341,0.159723,-419.280895,-419.271957,-419.271012,-419.314795,33.842,-1860.709767088,-1871.987358836,-1882.655639345,-1732.1112101731 -gdb_63326,CC1(C)CC(=N)OC1=O,2.54598,1.47284,1.17647,2.5687,73.3,-0.2746,-0.0128,0.2617,1108.1894,0.146987,-439.155743,-439.146996,-439.146052,-439.189207,32.787,-1794.446699215,-1804.9555924381,-1815.031504451,-1672.3121125091 -gdb_63327,CC1(CC(=O)CC1=O)C,2.47489,1.41286,1.1304,1.7016,75.09,-0.2398,-0.0399,0.1998,1145.1802,0.15665,-423.08703,-423.077772,-423.076828,-423.12141,34.52,-1899.9328446421,-1911.010261019,-1921.679169037,-1771.9956822131 -gdb_63328,CC1(C)CC(=O)NC1=N,2.51995,1.42266,1.13809,0.9405,77.84,-0.254,-0.005,0.249,1142.2877,0.159717,-419.280885,-419.271993,-419.271049,-419.314996,33.809,-1860.7034919981,-1872.0099491601,-1882.6788571781,-1732.2373394821 -gdb_63329,CC1(CC(=O)NC1=O)C,2.5334,1.42498,1.14302,1.9533,72.7,-0.2555,-0.0176,0.2378,1123.4043,0.147523,-439.18391,-439.175114,-439.17417,-439.218314,32.83,-1812.1217452181,-1822.5998905001,-1832.6758025131,-1690.5770169721 -gdb_63330,CC1(C)CC(=O)OC1=N,2.53299,1.46415,1.16753,2.6416,73.01,-0.2748,-0.0132,0.2616,1109.9443,0.146979,-439.155821,-439.147118,-439.146174,-439.189288,32.767,-1794.4956449171,-1805.032148536,-1815.108060549,-1672.362940738 -gdb_63331,CC1(C)NC(=N)NC1=O,2.54474,1.48732,1.17824,0.9322,75.13,-0.2352,0.0008,0.236,1104.8476,0.148007,-435.338977,-435.330038,-435.329094,-435.372233,33.996,-1748.552573482,-1758.940357468,-1769.016269481,-1625.927274738 -gdb_63332,CC1(C(=O)CC(=O)N1)C,2.50485,1.43023,1.14175,2.7425,72.6,-0.244,-0.0369,0.2071,1125.1928,0.146015,-439.161981,-439.152854,-439.15191,-439.196146,33.876,-1798.3611003571,-1808.63154016,-1818.707452173,-1676.66639746 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-gdb_63341,CC1(C)OC(=O)OC1=N,2.5298,1.56734,1.22607,3.0491,66.34,-0.2935,-0.0121,0.2813,1048.1082,0.123208,-475.099749,-475.091344,-475.0904,-475.132812,31.04,-1622.9767274201,-1631.922495724,-1640.812415727,-1513.705447705 -gdb_63342,CC1(N)CC(=N)OC1=O,2.59185,1.4897,1.18852,2.8794,69.9,-0.2593,-0.0162,0.2432,1078.2695,0.136121,-455.199279,-455.190713,-455.189769,-455.232442,32.297,-1673.161759695,-1682.895051794,-1692.377967802,-1557.215666747 -gdb_63343,CC1(N)CC(=O)NC1=O,2.58127,1.4425,1.15499,2.45,69.3,-0.2497,-0.0208,0.2289,1093.3276,0.136714,-455.227852,-455.219279,-455.218335,-455.261228,32.329,-1691.091574352,-1700.820473888,-1710.303389896,-1575.279140821 -gdb_63344,CC1(O)CC(=N)NC1=O,2.58946,1.45675,1.15881,1.3963,71.21,-0.2593,-0.0146,0.2447,1091.7565,0.1361,-455.207447,-455.198888,-455.197943,-455.24068,32.544,-1678.287253207,-1688.024937869,-1697.507226368,-1562.3850858891 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-gdb_63349,CC1(O)CC(=O)OC1=N,2.60553,1.48512,1.18129,1.6471,66.06,-0.2801,-0.0217,0.2583,1060.1283,0.123258,-475.082786,-475.074405,-475.073461,-475.115899,31.538,-1612.3322922531,-1621.2931207731,-1630.1830407761,-1503.0923879881 -gdb_63350,CC1(CC(=O)CC=C1)C,2.45601,1.42625,1.14291,2.7393,84.35,-0.2354,-0.0113,0.2241,1176.4855,0.181854,-387.135348,-387.126305,-387.125361,-387.168803,35.154,-2066.5860573531,-2079.5761211621,-2091.43102119,-1924.9535109991 -gdb_63351,CC1(CC(=O)NC=C1)C,2.62133,1.39543,1.14272,3.0495,81.57,-0.217,-0.0034,0.2136,1155.7017,0.171391,-403.210257,-403.201435,-403.200491,-403.24327,34.528,-1964.9879576901,-1977.2275207351,-1988.489424758,-1829.4554263251 -gdb_63352,CC1(CC(=O)NC=N1)C,2.71682,1.41994,1.17652,1.3762,77.44,-0.2535,-0.0196,0.2339,1116.7583,0.159863,-419.271695,-419.263076,-419.262131,-419.304558,33.362,-1854.9366842881,-1866.4144514071,-1877.0827319161,-1725.6874005401 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-gdb_63365,CC1(C)OC(C#C)C1=O,2.74488,1.24659,1.11973,1.1097,75.97,-0.2482,-0.0367,0.2114,1169.9992,0.131406,-421.795489,-421.785876,-421.784932,-421.830052,34.801,-1717.330863187,-1726.408408381,-1735.891324389,-1602.8794966771 -gdb_63366,CC1(C)OC(C#N)C1=O,2.73611,1.25774,1.12577,4.2116,70.73,-0.2767,-0.0575,0.2192,1142.1291,0.121027,-437.899012,-437.889762,-437.888818,-437.933353,32.788,-1633.6883060501,-1642.104456758,-1650.994376761,-1525.475006509 -gdb_63367,CC1(O)CC(C#C)C1=O,2.65783,1.25935,1.1296,1.7959,75.28,-0.2338,-0.0359,0.1979,1149.8361,0.13196,-421.797184,-421.787569,-421.786625,-421.831647,35.173,-1718.3944909421,-1727.4707811181,-1736.953697126,-1603.8803735321 -gdb_63368,CC1(CC(C1=O)(C)C)C,2.27174,1.28004,1.27617,2.4777,86,-0.2265,-0.0148,0.2117,1229.4903,0.202213,-388.320551,-388.309701,-388.308757,-388.356859,39.954,-2182.4599867661,-2196.0932473001,-2209.134139338,-2029.2467618171 -gdb_63369,CC1(C)CC(C)(O)C1=O,2.32355,1.32444,1.26452,1.5097,79.12,-0.2252,-0.0248,0.2004,1181.3135,0.178663,-424.245471,-424.235002,-424.234057,-424.280508,38.742,-1999.0133781971,-2011.1079866631,-2022.9622591821,-1858.1175274091 -gdb_63370,CC1(C(=O)C(N1)(C)C)C,2.27517,1.32317,1.29536,2.2731,82.8,-0.2339,-0.0185,0.2154,1197.7369,0.190734,-404.36502,-404.354367,-404.353422,-404.399878,39.479,-2061.7605131431,-2074.6282126971,-2087.075481221,-1914.014774111 -gdb_63371,CC1(C(=O)C(O1)(C)C)C,2.25539,1.35289,1.33494,1.0508,79.32,-0.2417,-0.0237,0.218,1168.6737,0.177723,-424.252245,-424.241575,-424.240631,-424.287295,38.821,-2003.2641241631,-2015.23260332,-2027.087503348,-1862.376430992 -gdb_63372,CC1(O)CC(C)(O)C1=O,2.3636,1.3537,1.25818,0.8805,72.11,-0.2244,-0.0328,0.1916,1134.5912,0.154994,-460.170182,-460.159969,-460.159025,-460.204753,37.629,-1815.4356202471,-1825.9131380201,-1836.582046038,-1687.3622883651 -gdb_63373,CC1(CC(C=C1)(C)C)C,2.66679,1.19841,1.12186,0.0764,94.54,-0.2366,0.0291,0.2656,1307.7006,0.227371,-352.386081,-352.375844,-352.374899,-352.420482,40.32,-2359.913884385,-2375.7095409331,-2389.935797472,-2192.389061673 -gdb_63374,CC1(C)CC(C)(O)C=C1,2.75972,1.22585,1.15639,1.2129,87.49,-0.2438,0.0156,0.2595,1244.1668,0.203693,-388.315055,-388.305077,-388.304133,-388.348833,39.269,-2179.011197302,-2193.1916456841,-2206.232537722,-2024.2103745831 -gdb_63375,CC1(C=CC(O1)(C)C)C,2.65378,1.30573,1.2207,1.2083,87.77,-0.2297,0.0197,0.2494,1215.7278,0.202538,-388.319809,-388.309623,-388.308679,-388.354048,39.403,-2181.9943750881,-2196.044301598,-2209.085193636,-2027.482834018 -gdb_63376,CC1(O)CC(C)(O)C=C1,2.81808,1.23008,1.16575,1.7824,80.21,-0.248,0.0101,0.2581,1195.575,0.179962,-424.242161,-424.232405,-424.231461,-424.275817,38.172,-1996.9363234071,-2009.4783457901,-2021.3332458181,-1855.17388269 -gdb_63377,CC1(CC(C1)(C)C#C)C,2.53739,1.28117,1.00477,0.635,91.95,-0.2527,0.0563,0.309,1305.1747,0.202811,-351.127469,-351.117218,-351.116274,-351.161714,40.025,-2197.9751467911,-2211.9849127251,-2225.025804763,-2043.7233944471 -gdb_63378,CC1(CC(C1)(C)C#N)C,2.55044,1.2918,1.01335,4.0336,86.42,-0.2947,0.0383,0.333,1275.9455,0.192526,-367.236952,-367.227004,-367.22606,-367.271175,37.943,-2118.072543294,-2131.3832642021,-2143.831160235,-1970.1843597191 -gdb_63379,CC1(C)CC(C)(N1)C#N,2.79107,1.22273,0.99725,4.9832,83.22,-0.2425,0.0302,0.2727,1273.2734,0.180737,-383.279217,-383.269334,-383.268389,-383.313371,37.618,-1995.9900398351,-2008.4523685751,-2020.306641094,-1854.4359321061 -gdb_63380,CC1(C)CC(C)(O1)C#C,2.65853,1.32676,1.0432,1.598,84.91,-0.2485,0.0345,0.2829,1242.5086,0.178335,-387.059134,-387.048982,-387.048037,-387.093593,38.751,-2018.761086427,-2031.0552427551,-2042.909515274,-1877.7585591091 -gdb_63381,CC1(C)CC(C)(O1)C#N,2.66263,1.33832,1.05094,4.2891,79.52,-0.2714,0.0155,0.2869,1214.5071,0.167989,-403.166357,-403.156523,-403.155579,-403.200727,36.731,-1937.4403125901,-1949.0448365271,-1960.30674055,-1802.759310938 -gdb_63382,CC1(CC(C1)(C#N)N)C,2.90229,1.1647,0.97528,3.0651,83.65,-0.265,0.0322,0.2972,1289.3322,0.181728,-383.2819,-383.272124,-383.27118,-383.315889,37.451,-1997.673646482,-2010.2031186851,-2022.058018713,-1856.0159997681 -gdb_63383,CC1(CC(C1)(C#C)O)C,2.624,1.27776,1.00975,1.1167,84.79,-0.2551,0.032,0.2871,1260.5989,0.17903,-387.052881,-387.042866,-387.041922,-387.086935,38.878,-2014.8372726501,-2027.2173977111,-2039.072297739,-1873.580604187 -gdb_63384,CC1(CC(C1)(C#N)O)C,2.97885,1.16075,0.97773,3.5637,79.92,-0.2884,0.0166,0.3051,1270.3369,0.168724,-403.15999,-403.150346,-403.149402,-403.193882,36.783,-1933.4449627871,-1945.1687134341,-1956.430617457,-1798.464011833 -gdb_63385,CC1(O)CC(C)(C1)C#C,2.85098,1.17035,0.97107,1.8129,85.23,-0.2489,0.0567,0.3056,1295.1041,0.178827,-387.054665,-387.044575,-387.04363,-387.088856,39.098,-2015.9567487061,-2028.289810592,-2040.144083111,-1874.786048976 -gdb_63386,CC1(O)CC(C)(C1)C#N,2.86241,1.17483,0.97562,5.1237,79.73,-0.2722,0.0378,0.31,1267.0784,0.168646,-403.163699,-403.15396,-403.153016,-403.197772,36.943,-1935.7723936681,-1947.43653096,-1958.698434983,-1800.905021843 -gdb_63387,CC1(O)CC(N)(C1)C#N,3.03687,1.1568,0.97861,4.0399,76.74,-0.2666,0.0317,0.2983,1242.0495,0.158132,-419.210052,-419.200584,-419.19964,-419.243663,36.285,-1816.2551470011,-1827.2001589791,-1837.869066997,-1687.475239985 -gdb_63388,CC1(O)CC(O)(C1)C#C,3.11426,1.14948,0.97759,0.4826,78.38,-0.2556,0.0352,0.2909,1250.1144,0.155326,-422.981183,-422.971459,-422.970515,-423.014916,37.761,-1833.512899519,-1844.297896702,-1854.96680472,-1705.169738767 -gdb_63389,CC1(O)CC(O)(C1)C#N,3.114,1.15456,0.98158,4.1339,73,-0.2746,0.0156,0.2902,1222.3911,0.145037,-439.087871,-439.078508,-439.077564,-439.121438,35.662,-1751.8564083671,-1761.9787560461,-1772.054668059,-1629.7864550881 -gdb_63390,CC1(CC(C1)(C)C=O)C,3.02776,1.07803,0.92797,2.8784,86.61,-0.2446,-0.0176,0.227,1369.3818,0.202602,-388.306991,-388.296656,-388.295712,-388.342349,38.849,-2173.950964726,-2187.9073923951,-2200.948284433,-2020.1416062271 -gdb_63391,CC1(C)CC(C)(O1)C=O,2.50734,1.36586,1.06756,2.0921,79.2,-0.2388,-0.0266,0.2122,1221.6695,0.178271,-424.239789,-424.229595,-424.228651,-424.274838,37.629,-1995.447872059,-2007.7150455001,-2019.5699455281,-1854.5595513791 -gdb_63392,CC1(CC(C1)(C=O)O)C,3.12561,1.10197,0.94893,2.5139,79.88,-0.2624,-0.0348,0.2275,1312.2598,0.179335,-424.237654,-424.227875,-424.22693,-424.272046,37.239,-1994.1081403441,-2006.63573002,-2018.490002539,-1852.807546251 -gdb_63393,CC1(O)CC(C)(C1)C=O,2.99423,1.14351,0.96699,3.765,79.4,-0.24,-0.0126,0.2274,1293.0266,0.17905,-424.235584,-424.225567,-424.224623,-424.270099,37.759,-1992.8091967141,-2005.1874392481,-2017.042339276,-1851.585786228 -gdb_63394,CC1(O)CC(O)(C1)C=O,3.18769,1.14975,0.98376,3.1684,72.68,-0.2628,-0.0301,0.2327,1238.6967,0.156135,-460.167655,-460.158336,-460.157392,-460.201205,35.875,-1813.8499050041,-1824.8884158231,-1835.5573238411,-1685.135886433 -gdb_63395,CC1(CC(C1)C2CC2)C,3.85009,0.82131,0.81552,0.0391,93.88,-0.263,0.0823,0.3453,1603.8974,0.228375,-352.34443,-352.334602,-352.333658,-352.379025,38.398,-2333.777507026,-2349.8298147551,-2364.056698803,-2166.3744210601 -gdb_63396,CC1(C)CC(C1)C1CO1,3.53743,0.96465,0.91454,1.6399,85.78,-0.2625,0.0795,0.342,1416.0396,0.204583,-388.267818,-388.258302,-388.257358,-388.302132,36.526,-2149.369554669,-2163.8399122091,-2176.880804247,-1994.905076774 -gdb_63397,CC1(CC(C1)N2CC2)C,3.90113,0.86414,0.85915,0.9825,91.01,-0.2285,0.0822,0.3107,1524.481,0.216427,-368.38014,-368.37048,-368.369536,-368.414575,37.442,-2207.581682072,-2222.8502310601,-2236.484119103,-2046.4555686331 -gdb_63398,CC1(C)CC(O1)C1CC1,3.88687,0.88653,0.87545,1.4716,86.84,-0.2376,0.0836,0.3212,1493.6619,0.20421,-388.27688,-388.267174,-388.26623,-388.311758,36.996,-2155.0560412271,-2169.4071720571,-2182.448064095,-2000.9454784081 -gdb_63399,CC1(C)CC(O1)C1CN1,3.41648,1.08755,1.01782,2.2107,82.04,-0.2384,0.0706,0.309,1300.7834,0.193514,-404.318317,-404.308924,-404.30798,-404.352577,35.71,-2032.453960316,-2046.1123212101,-2058.560217243,-1884.3329709021 -gdb_63400,CC1(C)CC(O1)C1CO1,3.33919,1.16885,1.08019,1.4568,78.52,-0.2456,0.0799,0.3255,1229.16,0.180841,-424.200291,-424.19112,-424.190176,-424.234053,34.865,-1970.6625215771,-1983.5716367251,-1995.4265367531,-1828.9665968141 -gdb_63401,CC1(O)CC(C1)C1CC1,4.00083,0.81899,0.81534,1.3029,86.71,-0.2502,0.0733,0.3234,1553.8523,0.204649,-388.273176,-388.263583,-388.262639,-388.307559,37.337,-2152.731747891,-2167.153787238,-2180.194679276,-1998.310568117 -gdb_63402,CC1(O)CC(C1)C1CO1,3.70095,0.95898,0.9157,2.6259,78.84,-0.2538,0.0707,0.3245,1371.6805,0.180881,-424.195958,-424.186708,-424.185764,-424.229956,35.415,-1967.9435250801,-1980.8030670171,-1992.657967045,-1826.3956924411 -gdb_63403,CC1(O)CC(C1)N1CC1,4.06174,0.86218,0.8586,2.1297,83.9,-0.2299,0.0729,0.3028,1475.0403,0.19273,-404.3083,-404.298909,-404.297965,-404.342425,36.338,-2026.168202663,-2039.827818575,-2052.275714608,-1877.962499534 -gdb_63404,CC1(C)CN(C=N)C1=O,3.04724,1.15125,1.02807,5.0463,80.97,-0.2445,-0.0182,0.2263,1255.1937,0.15805,-419.238234,-419.228627,-419.227683,-419.272772,34.508,-1833.939605639,-1844.7973938661,-1855.4663018841,-1705.741399466 -gdb_63405,CC1(C)CN(C=O)C1=N,3.04111,1.16421,1.03734,4.4595,79.51,-0.2534,-0.0241,0.2292,1235.9092,0.158143,-419.239787,-419.230316,-419.229371,-419.274086,34.336,-1834.914127116,-1845.8572565671,-1856.5255370761,-1706.565946292 -gdb_63406,CC1(CN(C1=O)C=O)C,3.05553,1.14791,1.02647,5.698,75.59,-0.2523,-0.0355,0.2168,1233.1368,0.14565,-439.136854,-439.127419,-439.126475,-439.171255,33.57,-1782.5936817141,-1792.670848745,-1802.7467607581,-1661.047070941 -gdb_63407,CC1(C)OC(C=O)C1=O,2.86413,1.17123,1.05391,3.5373,71.33,-0.2558,-0.0582,0.1975,1203.1668,0.131151,-458.97538,-458.965776,-458.964832,-459.010302,33.774,-1693.538231943,-1702.6207972091,-1712.1037132171,-1579.0561174921 -gdb_63408,CC1(N)CN(C=O)C1=O,3.1159,1.1483,1.02183,4.6296,72.25,-0.24,-0.0391,0.2009,1209.8831,0.134843,-455.180946,-455.171651,-455.170707,-455.215204,33.124,-1661.657637198,-1670.933475236,-1680.416391244,-1546.398666605 -gdb_63409,CC1(O)CN(C=N)C1=O,3.13452,1.15925,1.02705,3.9777,73.74,-0.245,-0.0266,0.2184,1210.3895,0.134289,-455.162021,-455.152614,-455.15167,-455.196443,33.404,-1649.782029373,-1658.9875864031,-1668.4705024111,-1534.625970256 -gdb_63410,CC1(O)CN(C=O)C1=N,3.13037,1.17392,1.03768,3.2469,72.36,-0.2565,-0.0323,0.2241,1190.0559,0.134335,-455.164735,-455.155439,-455.154495,-455.19896,33.261,-1651.4850887991,-1660.760299328,-1670.243215336,-1536.205410409 -gdb_63411,CC1(O)CN(C=O)C1=O,3.14362,1.15502,1.0247,4.7558,68.47,-0.2522,-0.0437,0.2086,1189.0844,0.12186,-475.060133,-475.050907,-475.049963,-475.094393,32.47,-1598.1173308761,-1606.5479142911,-1615.437834294,-1489.597179434 -gdb_63412,CC1(C)CC(C=O)C=C1,3.49672,0.95018,0.91787,3.0527,85.67,-0.2417,-0.0249,0.2167,1384.2042,0.181078,-387.120406,-387.11099,-387.110046,-387.155023,35.373,-2057.2098178751,-2069.9658208271,-2081.820720855,-1916.3064369791 -gdb_63413,CC1(CN(C=C1)C=O)C,3.79598,0.99253,0.95328,3.9372,85.17,-0.2119,-0.003,0.2089,1328.001,0.170484,-403.193166,-403.184,-403.183056,-403.227334,34.34,-1954.2632013711,-1966.2869013201,-1977.548805343,-1819.455442901 -gdb_63414,CC1(CN(C=N1)C=O)C,3.88506,1.00986,0.97433,3.6109,80.17,-0.2439,-0.0218,0.2222,1292.4637,0.159062,-419.257202,-419.248143,-419.247199,-419.291838,33.212,-1845.842196351,-1857.0438595101,-1867.7127675281,-1717.70548606 -gdb_63415,CC1(C)OC(C=O)C=C1,3.50781,1.05825,1.00576,3.2247,78.45,-0.2356,-0.0328,0.2028,1265.462,0.156151,-423.047417,-423.038084,-423.03714,-423.081887,34.341,-1875.0753306251,-1886.1056838271,-1896.774591845,-1747.194644006 -gdb_63416,CC1(O)CC(C=O)C=C1,3.48383,0.9941,0.95006,3.3579,78.54,-0.2442,-0.029,0.2151,1302.0153,0.157187,-423.047362,-423.03807,-423.037126,-423.082627,34.325,-1875.0408176301,-1886.0968987011,-1896.765806719,-1747.6590006661 -gdb_63417,CC1(O)CN(C=O)C=C1,4.00449,0.99374,0.94759,2.2739,78.02,-0.225,-0.0143,0.2107,1284.1185,0.146869,-439.122675,-439.113794,-439.112849,-439.156415,33.185,-1773.6962316031,-1784.12103862,-1794.196323124,-1651.734837381 -gdb_63418,CC1(C)CC(C=C1)C#C,3.45045,1.01141,0.96805,0.8724,90.67,-0.2442,0.0177,0.262,1343.734,0.181011,-349.940836,-349.931422,-349.930478,-349.97467,36.649,-2081.203879508,-2093.9617649871,-2105.816665015,-1940.0651827371 -gdb_63419,CC1(C)CC(C=C1)C#N,3.04965,1.17602,1.08154,4.1141,84.35,-0.2649,-0.0016,0.2633,1216.8917,0.170999,-366.049515,-366.040507,-366.039563,-366.083095,34.41,-2000.796758775,-2012.9202326551,-2024.182136678,-1865.8760486851 -gdb_63420,CC1(C)NC(C=C1)C#N,3.11144,1.20441,1.0996,3.4257,81.32,-0.2389,-0.0059,0.233,1185.5437,0.159128,-382.090289,-382.0813,-382.080356,-382.12385,34.161,-1877.778639397,-1889.0248556951,-1899.693763713,-1749.223380603 -gdb_63421,CC1(C)OC(C=C1)C#C,3.19196,1.1901,1.09731,1.5675,83.2,-0.2452,0.0081,0.2533,1201.8206,0.156419,-385.864895,-385.855619,-385.854675,-385.898819,35.368,-1897.21698569,-1908.283734414,-1918.952642432,-1769.249702829 -gdb_63422,CC1(C)OC(C=C1)C#N,3.19317,1.20046,1.10602,4.4886,77.82,-0.2655,-0.0115,0.2541,1171.2776,0.146146,-401.971932,-401.963017,-401.962072,-402.005642,33.309,-1815.779495179,-1826.183594399,-1836.258878903,-1694.0552993591 -gdb_63423,CC1(O)CC(C=C1)C#C,3.07101,1.22984,1.12004,1.3971,82.46,-0.2536,0.0046,0.2582,1173.8615,0.157615,-385.869943,-385.860866,-385.859921,-385.903476,35.285,-1900.384651122,-1911.576274137,-1922.244554646,-1772.172012242 -gdb_63424,CC1(O)CC(C=C1)C#N,3.56989,1.02189,0.97232,5.348,77.97,-0.2714,-0.0059,0.2655,1267.2324,0.147028,-401.976192,-401.967345,-401.966401,-402.009767,33.43,-1818.4526835191,-1828.8994533511,-1838.975365364,-1696.643773984 -gdb_63425,CC1(CC(C1)CC#C)C,3.72539,0.79925,0.7834,0.7623,91.94,-0.2557,0.0562,0.3119,1600.7416,0.203404,-351.124838,-351.114656,-351.113711,-351.159903,38.973,-2196.3241706121,-2210.3772346671,-2223.417499196,-2042.586975648 -gdb_63426,CC1(C)CC(CC#C)O1,3.66167,0.86598,0.85537,2.0781,85.01,-0.2416,0.0527,0.2943,1483.3408,0.179146,-387.055417,-387.045358,-387.044414,-387.090631,37.597,-2016.428635474,-2028.7811501391,-2040.636050167,-1875.899877451 -gdb_63427,CC1(CC(C1)CC#N)C,3.76724,0.79592,0.78202,4.1309,86.83,-0.2957,0.0359,0.3317,1572.3841,0.193243,-367.233925,-367.224132,-367.223187,-367.268805,36.838,-2116.1730735511,-2129.5810583541,-2142.028326878,-1968.6971633891 -gdb_63428,CC1(C)CC(CC#N)O1,3.68222,0.86708,0.85849,5.4583,79.89,-0.26,0.0315,0.2915,1450.8223,0.169016,-403.163679,-403.154018,-403.153074,-403.198715,35.441,-1935.7598434881,-1947.4729264821,-1958.734830505,-1801.4967628301 -gdb_63429,CC1(CN(C1)CC#N)C,3.89297,0.83556,0.81402,4.4185,84.24,-0.2362,0.0236,0.2597,1506.617,0.181336,-383.265883,-383.256206,-383.255261,-383.300596,35.851,-1987.622834829,-2000.2144304231,-2012.068702942,-1846.419504631 -gdb_63430,CC1(O)CC(CC#C)C1,3.7078,0.83093,0.82682,1.6759,84.55,-0.2525,0.0529,0.3054,1496.3976,0.179528,-387.051543,-387.041523,-387.040579,-387.087195,37.893,-2013.997665608,-2026.374653124,-2038.229553152,-1873.743756527 -gdb_63431,CC1(O)CC(CC#N)C1,3.93719,0.79877,0.78103,5.2213,79.9,-0.2682,0.0357,0.3039,1524.7428,0.169407,-403.161288,-403.151713,-403.150769,-403.196006,35.795,-1934.2594694691,-1946.026518237,-1957.28842226,-1799.796840949 -gdb_63432,CC1(CN(C1)CC#C)O,3.94772,0.8421,0.8205,1.5151,82.17,-0.2209,0.0428,0.2637,1479.9326,0.167844,-403.085437,-403.075634,-403.074689,-403.12009,36.841,-1886.66228431,-1898.286261026,-1909.54753754,-1752.158867705 -gdb_63433,CC1(CN(C1)CC#N)O,4.06735,0.83471,0.80895,3.8821,77.08,-0.2401,0.0217,0.2618,1459.5814,0.157756,-419.193093,-419.183689,-419.182745,-419.227539,34.698,-1805.61322187,-1816.5983944241,-1827.267302442,-1677.357284869 -gdb_63434,CC1(CC(C1)NC=O)C,3.93229,0.81202,0.76078,3.7091,85.07,-0.2471,0.0326,0.2797,1581.8547,0.193177,-404.377448,-404.36754,-404.366596,-404.412754,36.991,-2069.5591949951,-2082.8943887541,-2095.342284787,-1922.0945799951 -gdb_63435,CC1(CC(C1)OC=O)C,4.5885,0.73756,0.71308,4.2093,81.43,-0.2747,0.0115,0.2862,1648.2704,0.180253,-424.250264,-424.2405,-424.239555,-424.285516,35.918,-2002.0210288341,-2014.5580311451,-2026.412303664,-1861.260092481 -gdb_63436,CC1(CC(C1)CC=O)C,3.63152,0.7662,0.75453,2.7936,87.09,-0.246,-0.0188,0.2272,1639.6143,0.20319,-388.302462,-388.292227,-388.291283,-388.338411,37.81,-2171.1089764651,-2185.1281550341,-2198.169047072,-2017.6704757851 -gdb_63437,CC1(C)CC(CC=O)O1,3.95252,0.79327,0.78686,3.795,79.95,-0.2434,-0.0206,0.2228,1555.7247,0.179222,-424.233667,-424.223608,-424.222663,-424.269672,36.358,-1991.6062619611,-2003.9581491171,-2015.8124216361,-1851.3178398851 -gdb_63438,CC1(CN(C1)CC=O)C,4.07852,0.75866,0.74897,3.0207,84.27,-0.2261,-0.0234,0.2027,1624.6125,0.191406,-404.337976,-404.327905,-404.32696,-404.37351,36.835,-2044.7901597471,-2058.023069539,-2070.470338063,-1897.468616799 -gdb_63439,CC1(O)CC(C1)NC=O,4.0706,0.80923,0.76048,3.158,77.85,-0.247,0.0317,0.2787,1530.6628,0.16956,-440.305877,-440.296248,-440.295304,-440.340955,35.836,-1888.3145155071,-1900.04705128,-1911.308955303,-1753.8217665551 -gdb_63440,CC1(O)CC(C1)OC=N,4.65408,0.7492,0.73079,4.2862,78.97,-0.2557,0.0249,0.2806,1605.2936,0.168676,-440.273979,-440.264251,-440.263307,-440.30939,35.822,-1868.2982334251,-1879.9686458071,-1891.23054983,-1734.0144449701 -gdb_63441,CC1(O)CC(C1)OC=O,4.815,0.73433,0.71266,4.9622,74.32,-0.2696,0.0101,0.2797,1598.2682,0.156461,-460.177824,-460.168303,-460.167359,-460.212889,34.829,-1820.2310440251,-1831.1427980261,-1841.811706044,-1692.4677015891 -gdb_63442,CC1(O)CC(CC=O)C1,3.42631,0.84698,0.8139,3.1052,79.51,-0.2477,-0.0215,0.2262,1490.2642,0.179418,-424.229063,-424.219043,-424.218099,-424.264981,36.713,-1988.7172105251,-2001.0935705321,-2012.94847056,-1848.374195166 -gdb_63443,CC1(CN(C1)CC=O)O,4.24063,0.75527,0.74911,3.858,77.2,-0.23,-0.0242,0.2058,1575.2751,0.167713,-440.265125,-440.255303,-440.254359,-440.300432,35.743,-1862.7422687391,-1874.353695275,-1885.615599298,-1728.3932193481 -gdb_63444,CC1(CC1(C#C)C#C)C,1.83837,1.76444,1.07486,1.1512,89.8,-0.2329,0.0295,0.2625,1190.1545,0.154697,-348.68177,-348.671645,-348.670701,-348.715875,38.57,-1918.980252828,-1929.5148739201,-1940.183781938,-1791.382572768 -gdb_63445,CC1(C)CC1(C#C)C#N,1.85455,1.77226,1.08335,4.2934,84.19,-0.2592,0.01,0.2692,1163.1372,0.144548,-364.789245,-364.779504,-364.77856,-364.823183,36.338,-1837.8176112591,-1847.7040155541,-1857.779927567,-1716.492511163 -gdb_63446,CC1(CC1(C#N)C#N)C,1.85073,1.79856,1.09124,5.2518,78.72,-0.2964,-0.0115,0.285,1136.6513,0.134267,-380.893545,-380.884169,-380.883225,-380.92731,34.231,-1754.6626286151,-1763.8888934421,-1773.37180945,-1639.6063434291 -gdb_63447,CC1(C(N1)(C#C)C#C)C,1.88456,1.76953,1.06996,1.6333,86.55,-0.2366,0.0131,0.2496,1172.8686,0.14321,-364.723365,-364.713387,-364.712443,-364.757394,37.691,-1796.477318339,-1806.2150030011,-1816.290915014,-1675.209321562 -gdb_63448,CC1(C)NC1(C#C)C#N,1.90197,1.77653,1.07868,3.2846,81.03,-0.2625,-0.0076,0.2549,1146.077,0.132976,-380.828885,-380.819268,-380.818324,-380.862783,35.504,-1714.087896675,-1723.1629318331,-1732.645847841,-1599.115070186 -gdb_63449,CC1(C(N1)(C#N)C#N)C,1.89586,1.8031,1.08571,4.9693,75.58,-0.2906,-0.0296,0.261,1120.3594,0.122538,-396.931419,-396.922146,-396.921202,-396.965143,33.51,-1629.824733137,-1638.2264511381,-1647.116371141,-1521.1200940491 -gdb_63450,CC1(C(O1)(C#C)C#C)C,1.92098,1.77535,1.06502,1.8099,82.54,-0.2568,-0.0024,0.2545,1159.6724,0.130192,-384.60654,-384.59658,-384.595636,-384.640697,37.054,-1735.439517909,-1744.299944989,-1753.782860997,-1620.989406417 -gdb_63451,CC1(C)OC1(C#C)C#N,1.93509,1.7842,1.07273,4.1234,77.11,-0.282,-0.0237,0.2584,1133.6035,0.119895,-400.710693,-400.701093,-400.700149,-400.744686,34.929,-1652.1922914421,-1660.3894415091,-1669.279361512,-1544.016642441 -gdb_63452,CC1(C(O1)(C#N)C#N)C,1.93072,1.80868,1.08004,4.7205,71.76,-0.3215,-0.0471,0.2744,1108.0441,0.109424,-416.811158,-416.801883,-416.800938,-416.845009,32.963,-1566.630811783,-1574.142722022,-1582.439018511,-1464.743430471 -gdb_63453,CC1(N)CC1(C#N)C#N,1.87842,1.80571,1.10042,6.134,75.5,-0.2735,-0.0082,0.2653,1111.0902,0.123243,-396.937545,-396.928278,-396.927334,-396.971174,33.915,-1633.668853271,-1642.074336326,-1650.964256329,-1524.9046008281 -gdb_63454,CC1(O)CC1(C#C)C#C,1.86689,1.79255,1.09067,2.264,82.59,-0.2344,0.0296,0.264,1143.0026,0.130564,-384.603639,-384.593621,-384.592677,-384.637743,37.629,-1733.6191143,-1742.443145858,-1751.926061866,-1619.135744831 -gdb_63455,CC1(O)CC1(C#C)C#N,1.88884,1.78593,1.09738,4.5521,77.34,-0.2537,0.0081,0.2618,1117.1963,0.120744,-400.714333,-400.70488,-400.703936,-400.748034,35.173,-1654.4764242021,-1662.765818092,-1671.655738095,-1546.117542573 -gdb_63456,CC1(O)CC1(C#N)C#N,1.87939,1.81519,1.10433,4.7673,72.17,-0.2846,-0.0131,0.2715,1091.6743,0.110547,-416.818245,-416.809203,-416.808259,-416.851713,32.99,-1571.0779680661,-1578.7360879021,-1587.0330119,-1468.9502508071 -gdb_63457,CC1(C)CC1(C)C1CC1,2.56142,1.28161,1.02076,0.1426,93.01,-0.2439,0.0877,0.3315,1322.5998,0.22709,-352.339331,-352.32888,-352.327936,-352.374009,40.37,-2330.5778386351,-2346.2392082571,-2360.466092305,-2163.2268359161 -gdb_63458,CC1(C)CC1(C)C1CO1,2.64532,1.27065,1.02376,1.7923,85.73,-0.2542,0.0806,0.3348,1280.6323,0.203249,-388.262395,-388.252204,-388.251259,-388.296991,38.582,-2145.9665733621,-2160.0133623271,-2173.053626856,-1991.6790530051 -gdb_63459,CC1(C)CC1(C)N1CC1,2.6657,1.24276,1.08289,1.0842,90.81,-0.2221,0.0829,0.305,1287.0591,0.21506,-368.373655,-368.363328,-368.362384,-368.408486,39.509,-2203.512286207,-2218.3622866921,-2231.996174735,-2042.6346663321 -gdb_63460,CC1(C)CC1(O)C1CC1,2.66393,1.28915,1.03679,1.4059,86.08,-0.2392,0.0835,0.3227,1274.7176,0.203493,-388.268147,-388.258016,-388.257072,-388.302445,39.182,-2149.57600513,-2163.6604446351,-2176.701336673,-1995.101487091 -gdb_63461,CC1(C)CC1(O)C1CN1,2.73471,1.22177,1.08027,2.2626,83.13,-0.2328,0.063,0.2958,1254.8307,0.19258,-404.309679,-404.299748,-404.298804,-404.344018,38.022,-2027.0335375741,-2040.3542986261,-2052.802194659,-1878.9621213711 -gdb_63462,CC1(C)CC1(O)C1CO1,2.82088,1.2073,1.07556,1.305,79.75,-0.238,0.0825,0.3205,1241.6976,0.180016,-424.19399,-424.184327,-424.183383,-424.227928,37.004,-1966.7085873681,-1979.3089680881,-1991.163868116,-1825.1231041891 -gdb_63463,CC1(C)NC1(C)C1CN1,2.64641,1.30668,1.03031,1.5992,85.74,-0.2389,0.0703,0.3092,1269.9872,0.20437,-384.425538,-384.415242,-384.414298,-384.460353,38.723,-2087.4651643101,-2101.445437321,-2114.486329359,-1932.954878258 -gdb_63464,CC1(C)NC1(C)C1CO1,2.71396,1.28421,1.02626,2.4842,82.29,-0.239,0.0735,0.3125,1258.2151,0.191415,-404.307789,-404.297567,-404.296622,-404.342734,38,-2025.8475455641,-2038.9857014971,-2051.432970021,-1878.156399815 -gdb_63465,CC1(C)OC1(C)C1CC1,2.64911,1.34275,1.04175,1.6938,85.93,-0.2555,0.0875,0.343,1267.2723,0.202607,-388.275487,-388.265075,-388.264131,-388.310446,39.1,-2154.18192119,-2168.0900306661,-2181.130922704,-2000.1221866 -gdb_63466,CC1(C)OC1(C)C1CN1,2.66815,1.35439,1.05019,2.1939,82.09,-0.2408,0.086,0.3269,1237.3444,0.191586,-404.315516,-404.305249,-404.304305,-404.350385,38.068,-2030.6963076071,-2043.806225635,-2056.254121668,-1882.957471174 -gdb_63467,CC1(C)OC1(C)C1CO1,2.83696,1.20653,1.03491,0.4309,79.34,-0.2584,0.0757,0.3341,1262.951,0.178857,-424.194634,-424.184467,-424.183523,-424.229874,37.321,-1967.1127031641,-1979.396819348,-1991.251719376,-1826.344236703 -gdb_63468,CC1(O)CC1(C)C1CC1,2.61428,1.31614,1.04713,1.2466,86.08,-0.2406,0.0759,0.3165,1265.3561,0.2032,-388.265426,-388.255215,-388.254271,-388.29997,39.313,-2147.868553141,-2161.9027919261,-2174.943683964,-1993.548402316 -gdb_63469,CC1(O)CC1(C)C1CN1,2.63424,1.32732,1.05566,2.9984,82.29,-0.2302,0.0698,0.3,1234.9135,0.192241,-404.30592,-404.295879,-404.294935,-404.340396,38.258,-2024.6747312431,-2037.9264663051,-2050.374362338,-1876.689283773 -gdb_63470,CC1(O)CC1(C)C1CO1,2.71758,1.29383,1.04731,2.6623,78.76,-0.2474,0.0696,0.317,1226.6063,0.179375,-424.188849,-424.178877,-424.177933,-424.223452,37.508,-1963.4825635991,-1975.8890440381,-1987.743944066,-1822.314373905 -gdb_63471,CC1(O)CC1(C)N1CC1,2.74956,1.26228,1.10555,2.7969,83.42,-0.2186,0.0774,0.296,1230.8338,0.191845,-404.303738,-404.293998,-404.293053,-404.337736,37.793,-2023.3055066051,-2036.746121876,-2049.1933904,-1875.020109833 -gdb_63472,CC1(O)CC1(O)C1CC1,2.78825,1.21759,1.0872,1.9345,79.88,-0.2402,0.0713,0.3115,1236.549,0.17959,-424.194603,-424.184709,-424.183764,-424.228827,38.126,-1967.093250385,-1979.548676526,-1991.402949045,-1825.6872347801 -gdb_63473,CC1(O)CC1(O)C1CN1,2.83785,1.22719,1.09527,3.514,76.25,-0.231,0.0608,0.2918,1207.2743,0.1687,-440.235426,-440.22577,-440.224826,-440.269372,36.969,-1844.1058789481,-1855.821471978,-1867.083376001,-1708.902789808 -gdb_63474,CC1(O)CC1(O)C1CO1,2.90757,1.22327,1.09601,2.0313,72.65,-0.2397,0.073,0.3127,1188.6524,0.156205,-460.120775,-460.111371,-460.110427,-460.154432,35.913,-1784.4322830841,-1795.4174556381,-1806.0863636561,-1655.785407976 -gdb_63475,CC1(C)CC1(C)CC#C,3.03607,1.03138,0.90119,0.7797,92.3,-0.2541,0.0557,0.3098,1413.3052,0.202089,-351.119716,-351.10886,-351.107916,-351.155083,40.976,-2193.110069514,-2206.7401925031,-2219.781084541,-2039.562382268 -gdb_63476,CC1(C)CC1(C)CC#N,3.0392,1.03646,0.90431,4.2059,87.06,-0.2746,0.037,0.3116,1382.3753,0.191911,-367.229133,-367.218655,-367.21771,-367.264349,38.834,-2113.1660504231,-2126.1441915611,-2138.591460085,-1965.9009832851 -gdb_63477,CC1(C)CC1(O)CC#C,3.23727,1.04606,0.9206,0.9904,85.39,-0.246,0.0448,0.2908,1357.68,0.178604,-387.049323,-387.038914,-387.03797,-387.084061,39.574,-2012.6045956281,-2024.737482143,-2036.592382171,-1871.7771433211 -gdb_63478,CC1(C)CC1(O)CC#N,3.22096,1.05038,0.92339,3.3782,80.17,-0.2683,0.0278,0.2961,1328.809,0.168327,-403.157522,-403.147459,-403.146515,-403.192154,37.522,-1931.896270575,-1943.3570949511,-1954.618998974,-1797.3796762811 -gdb_63479,CC1(C)NC1(C)CC#C,3.04201,1.05664,0.91677,1.6436,88.81,-0.235,0.0488,0.2838,1380.7308,0.190452,-367.165607,-367.154769,-367.153825,-367.201259,40.292,-2073.302913689,-2086.055151587,-2098.50304762,-1926.311440475 -gdb_63480,CC1(C)NC1(C)CC#N,3.06941,1.05591,0.9143,4.584,83.69,-0.2496,0.0289,0.2784,1354.9034,0.180151,-383.273901,-383.263404,-383.26246,-383.309474,38.218,-1992.6542019911,-2004.731240205,-2016.586140233,-1851.9905295331 -gdb_63481,CC1(C)OC1(C)CC#C,3.15511,1.05682,0.91214,2.0569,85.16,-0.2529,0.0515,0.3044,1368.6525,0.177435,-387.053072,-387.042159,-387.041215,-387.0891,39.79,-2014.957126869,-2026.7737488481,-2038.628648876,-1874.939161172 -gdb_63482,CC1(C)OC1(C)CC#N,3.17239,1.06033,0.91328,5.1741,80.01,-0.2742,0.0316,0.3058,1339.5329,0.167217,-403.161372,-403.150845,-403.149901,-403.19725,37.663,-1934.312180225,-1945.481840425,-1956.743744448,-1800.577462145 -gdb_63483,CC1(O)CC1(C)CC#C,3.10039,1.05182,0.92126,1.785,85.05,-0.2503,0.0593,0.3095,1353.706,0.178296,-387.048658,-387.038099,-387.037155,-387.083611,39.88,-2012.187302143,-2024.226062308,-2036.080962336,-1871.494764271 -gdb_63484,CC1(O)CC1(C)CC#N,3.095,1.05934,0.92605,4.7372,79.9,-0.2673,0.0407,0.308,1321.8523,0.16815,-403.158481,-403.148319,-403.147375,-403.193264,37.697,-1932.4980517061,-1943.8967526911,-1955.158656714,-1798.076211271 -gdb_63485,CC1(O)CC1(N)CC#N,3.21609,1.06119,0.93427,4.8611,76.48,-0.2369,0.0377,0.2746,1294.8184,0.157019,-419.201397,-419.191264,-419.19032,-419.236206,37.43,-1810.824056606,-1821.3517750991,-1832.020683117,-1682.795905372 -gdb_63486,CC1(O)CC1(O)CC#C,3.30954,1.06259,0.93767,1.5875,78.18,-0.2447,0.0482,0.2929,1301.0992,0.154775,-422.976591,-422.966419,-422.965475,-423.011145,38.504,-1830.631378191,-1841.135251342,-1851.8041593601,-1702.803402328 -gdb_63487,CC1(O)CC1(O)CC#N,3.27941,1.06892,0.94169,3.9793,73.05,-0.2632,0.031,0.2942,1271.7713,0.144493,-439.085214,-439.075394,-439.07445,-439.119655,36.434,-1750.1891169541,-1760.0246930201,-1770.100605033,-1628.667606541 -gdb_63488,CC1(C)CC1(C)CC=O,3.03654,0.96213,0.84856,2.9313,87.25,-0.2406,-0.0177,0.2229,1464.1138,0.20181,-388.297883,-388.286966,-388.286021,-388.333951,39.869,-2168.2356127541,-2181.8268301851,-2194.867094714,-2014.8717856451 -gdb_63489,CC1(C)CC1(C)NC=O,2.82602,1.14895,0.99538,3.5775,83.87,-0.2424,0.0312,0.2736,1307.3833,0.191666,-404.373066,-404.362537,-404.361593,-404.40828,38.965,-2066.8094505571,-2079.7549612271,-2092.20285726,-1919.2871047291 -gdb_63490,CC1(C)CC1(C)OC=O,2.88252,1.09011,0.92463,4.0723,80.42,-0.2648,0.0067,0.2715,1348.2849,0.178757,-424.247152,-424.236783,-424.235839,-424.282072,37.994,-2000.0682208261,-2012.2255801921,-2024.08048022,-1859.0989514851 -gdb_63491,CC1(C)CC1(O)CC=O,2.93365,1.01399,0.87629,1.9967,80.1,-0.2409,-0.0233,0.2175,1398.2569,0.178097,-424.224522,-424.213855,-424.212911,-424.260538,38.739,-1985.8676921561,-1997.8380538401,-2009.6929538681,-1845.5861726791 -gdb_63492,CC1(C)NC1(C)CC=O,3.12656,0.96896,0.84782,2.8014,83.78,-0.2397,-0.0243,0.2154,1443.6509,0.190231,-404.343093,-404.332204,-404.33126,-404.379369,39.186,-2048.0011233,-2060.7207307301,-2073.168626763,-1901.14519203 -gdb_63493,CC1(C)OC1(C)CC=O,3.14901,1.00181,0.86632,3.3642,80.04,-0.2455,-0.0221,0.2234,1405.7939,0.177515,-424.231727,-424.220875,-424.21993,-424.268283,38.534,-1990.388894501,-2002.24316702,-2014.097439539,-1850.446229884 -gdb_63494,CC1(O)CC1(C)CC=O,3.09728,0.98036,0.8654,4.0334,80.2,-0.2385,-0.0143,0.2242,1404.6304,0.178192,-424.226395,-424.215823,-424.214879,-424.262034,38.663,-1987.0430165131,-1999.072991552,-2010.92789158,-1846.5249261431 -gdb_63495,CC1(O)CC1(C)NC=O,3.01917,1.14265,0.98208,4.0057,77.04,-0.2377,0.0328,0.2705,1269.487,0.168023,-440.300926,-440.290713,-440.289769,-440.335672,37.806,-1885.2077184481,-1896.573788965,-1907.835692988,-1750.506636508 -gdb_63496,CC1(O)CC1(C)OC=N,2.9834,1.09698,0.93864,4.6818,78.68,-0.2468,0.0273,0.2741,1326.1778,0.167065,-440.263995,-440.253698,-440.252754,-440.298921,37.903,-1862.0331835691,-1873.34654333,-1884.608447353,-1727.445053249 -gdb_63497,CC1(O)CC1(C)OC=O,2.96746,1.10033,0.93805,5.32,73.62,-0.2589,0.0094,0.2684,1300.331,0.154877,-460.167501,-460.157402,-460.156458,-460.202185,36.888,-1813.7532686181,-1824.3023224171,-1834.971230435,-1685.7508452531 -gdb_63498,CC1(O)CC1(O)CC=O,3.16507,1.11866,0.97179,2.3521,72.76,-0.2441,-0.0305,0.2135,1258.3236,0.155044,-460.158546,-460.148702,-460.147758,-460.192875,36.836,-1808.1339255231,-1818.8429941171,-1829.5119021351,-1679.908736463 -gdb_63499,CC1(C)CC1(C=O)C#C,1.96264,1.68222,1.07238,2.3233,84.45,-0.2478,-0.031,0.2168,1176.5081,0.155223,-385.866161,-385.856252,-385.855308,-385.900184,37.116,-1898.011412084,-1908.6809476111,-1919.349855629,-1770.1062526141 -gdb_63500,CC1(C)CC1(C=O)C#N,1.96952,1.6982,1.08075,3.0992,78.83,-0.2734,-0.0495,0.2239,1148.8798,0.145057,-401.972801,-401.963278,-401.962334,-402.006621,34.941,-1816.3248005001,-1826.3473742481,-1836.423286261,-1694.6696306701 -gdb_63501,CC1(C)NC1(C=O)C#C,2.0868,1.56538,1.07057,3.3272,80.63,-0.2439,-0.0305,0.2134,1173.9454,0.143581,-401.904302,-401.894406,-401.893462,-401.938706,36.344,-1773.341061509,-1783.1295744001,-1793.205486413,-1652.0523569351 -gdb_63502,CC1(C)NC1(C=O)C#N,2.10653,1.57612,1.08053,5.0696,75.16,-0.2697,-0.05,0.2197,1146.9788,0.133126,-418.009353,-417.999771,-417.998827,-418.043636,34.344,-1690.657338124,-1699.7537085881,-1709.236624596,-1575.670078928 -gdb_63503,CC1(C)OC1(C=O)C#C,1.99094,1.737,1.06506,3.2866,77.08,-0.2583,-0.0478,0.2105,1146.7588,0.130466,-421.786195,-421.776366,-421.775421,-421.820423,35.738,-1711.4987945411,-1720.440797791,-1729.92308629,-1596.837212516 -gdb_63504,CC1(C)OC1(C=O)C#N,1.99443,1.75385,1.07215,3.3538,71.67,-0.2826,-0.0687,0.2139,1120.3922,0.12005,-437.88944,-437.879947,-437.879003,-437.923502,33.744,-1627.6817899021,-1635.945455923,-1644.835375926,-1519.29341535 -gdb_63505,CC1(O)CC1(C=O)C#C,1.9938,1.70235,1.08944,2.0358,77.98,-0.2422,-0.0323,0.2099,1128.165,0.131348,-421.792311,-421.782644,-421.7817,-421.826125,36.051,-1715.3366395851,-1724.380299293,-1733.863215301,-1600.415268834 -gdb_63506,CC1(O)CC1(C=O)C#N,1.99306,1.72206,1.09695,3.2331,72.62,-0.2701,-0.0501,0.22,1101.9416,0.121228,-437.898937,-437.889714,-437.88877,-437.932472,33.805,-1633.6412428751,-1642.0743363261,-1650.964256329,-1524.92217108 -gdb_63507,CC1(CC1(C=O)C=O)C,2.10179,1.6075,1.07186,1.485,79.1,-0.2506,-0.0478,0.2028,1161.8906,0.155746,-423.045939,-423.036312,-423.035368,-423.07971,35.679,-1874.147872323,-1884.9937378791,-1895.662645897,-1745.8285569131 -gdb_63508,CC1(C(N1)(C=O)C=O)C,1.9199,1.69834,1.08828,2.6284,75.22,-0.2529,-0.0509,0.202,1151.1585,0.144239,-439.088316,-439.078712,-439.077768,-439.122411,34.837,-1752.1356498721,-1762.1067678821,-1772.182679895,-1630.397021345 -gdb_63509,CC1(C(O1)(C=O)C=O)C,2.12855,1.65992,1.07172,3.2205,71.86,-0.2573,-0.0698,0.1874,1130.5161,0.130799,-458.961237,-458.951626,-458.950682,-458.99532,34.416,-1684.6633721561,-1693.741544859,-1703.224460867,-1569.6547776541 -gdb_63510,CC1(O)CC1(C=O)C=O,1.96581,1.35861,0.84333,1.9128,74.65,-0.2389,-0.0441,0.1948,1327.1622,0.133416,-459.012549,-459.003175,-459.002231,-459.048232,32.916,-1716.8621139641,-1726.0890063001,-1735.571922308,-1602.8575338621 -gdb_63511,CC1(C)CC11C2CC1C2,2.9544,1.28736,1.27689,0.0945,90.84,-0.2505,0.086,0.3365,1174.104,0.205577,-351.094133,-351.085368,-351.084424,-351.126877,35.273,-2177.056506767,-2191.9987510751,-2205.039643113,-2021.862863414 -gdb_63512,CC1(C)CC11C2CC1O2,3.03248,1.26764,1.25934,2.0398,83.25,-0.2286,0.079,0.3077,1147.2895,0.180869,-387.003388,-386.994684,-386.993739,-387.036218,34.292,-1983.779969713,-1996.9827590731,-2008.837031592,-1841.7552302341 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-gdb_63517,CC1(O)CC11C2CC1O2,3.12929,1.27915,1.27516,2.5299,76.42,-0.2283,0.0693,0.2976,1098.8791,0.157114,-422.927324,-422.918899,-422.917955,-422.959918,33.165,-1799.7158922881,-1811.316023662,-1821.98493168,-1670.6579987851 -gdb_63518,CC1(O)CC11C2CN1C2,3.12806,1.35014,1.33428,2.4807,80.04,-0.2317,0.074,0.3058,1081.2456,0.1704,-403.045571,-403.037288,-403.036343,-403.077906,33.175,-1861.6460105161,-1874.223800912,-1885.485077426,-1725.688028049 -gdb_63519,CC1(C)CC11CC(=N)O1,3.33413,1.12175,1.02603,2.7959,82.03,-0.245,0.0289,0.2738,1261.2473,0.169267,-403.143601,-403.134475,-403.133531,-403.177097,34.978,-1923.1607177861,-1935.2095180951,-1946.471422118,-1787.9312732681 -gdb_63520,CC1(CC12CC(=O)C2)C,3.29822,1.05221,0.96139,2.9434,83.89,-0.24,-0.0191,0.221,1319.9951,0.179758,-387.094867,-387.085433,-387.084489,-387.129013,36.166,-2041.1838655241,-2053.9285733141,-2065.783473342,-1899.9849278891 -gdb_63521,CC1(C)CC11CC(=O)N1,3.36263,1.07592,0.98818,3.8825,81.13,-0.2349,0.0374,0.2723,1284.2809,0.169012,-403.16432,-403.154892,-403.153947,-403.198299,35.714,-1936.1620767571,-1948.0213693481,-1959.282645862,-1801.2357190861 -gdb_63522,CC1(C)CC11CC(=O)O1,3.35627,1.11958,1.0256,4.1065,76.74,-0.2661,0.0112,0.2774,1238.7027,0.157268,-423.04819,-423.039245,-423.038301,-423.081546,33.949,-1875.5603950821,-1886.8342217761,-1897.503129794,-1746.9806634371 -gdb_63523,CC1(C2(N1)CC(=O)C2)C,3.37588,1.05833,0.96299,2.8863,80.36,-0.2382,-0.0238,0.2144,1299.3793,0.168117,-403.140578,-403.131228,-403.130284,-403.174728,35.539,-1921.263758079,-1933.1719963721,-1944.433900395,-1786.4447044471 -gdb_63524,CC1(C2(O1)CC(=O)C2)C,3.48929,1.05927,0.95681,2.693,76.56,-0.2439,-0.0277,0.2162,1286.7448,0.15504,-423.027749,-423.018392,-423.017448,-423.061948,35.079,-1862.733483613,-1873.748776599,-1884.417684617,-1734.682742055 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-gdb_63529,CC1(C)CC11CC2CC12,2.81075,1.32775,1.19558,0.201,89.94,-0.2326,0.088,0.3205,1193.3678,0.204972,-351.120067,-351.110948,-351.110004,-351.153247,36.232,-2193.3303251731,-2208.0504312951,-2221.091323333,-2038.4102757441 -gdb_63530,CC1(C)CC11CC2CN12,2.82097,1.40529,1.24934,1.464,86.18,-0.2273,0.0846,0.3119,1140.0145,0.193411,-367.15973,-367.1508,-367.149856,-367.192648,35.319,-2069.6150432961,-2083.5645683661,-2096.012464399,-1920.9079604761 -gdb_63531,CC1(C)CC11CC2NC12,2.83804,1.34077,1.2078,1.4695,86.74,-0.2207,0.0832,0.3039,1168.1804,0.193546,-367.157243,-367.148251,-367.147307,-367.190359,35.473,-2068.0544284131,-2081.9650479251,-2094.412943958,-1919.4715923751 -gdb_63532,CC1(C)CC11CC2OC12,2.87458,1.33836,1.20696,1.7058,82.73,-0.2443,0.0826,0.3269,1150.7917,0.180796,-387.04118,-387.032289,-387.031345,-387.074267,34.725,-2007.4947898411,-2020.5802350181,-2032.435135046,-1865.6313201751 -gdb_63533,CC1(C)CC11CN2CC12,2.90009,1.31048,1.19317,1.7352,86.1,-0.2212,0.0743,0.2955,1176.0246,0.193434,-367.157023,-367.148045,-367.147101,-367.19013,35.267,-2067.916376433,-2081.8357810711,-2094.283677104,-1919.3278928141 -gdb_63534,CC1(C)CC11OC2CC12,2.90893,1.36061,1.24119,1.4957,82.95,-0.2223,0.082,0.3043,1139.2333,0.180638,-387.036678,-387.027789,-387.026844,-387.069665,34.914,-2004.669744323,-2017.7564445181,-2029.610717037,-1862.743523757 -gdb_63535,CC1(C)NC11CC2NC12,2.95926,1.32805,1.18723,1.9688,83.27,-0.2246,0.0762,0.3008,1158.276,0.182104,-383.203059,-383.19418,-383.193236,-383.236149,34.727,-1948.200209413,-1961.2925571891,-1973.147457217,-1805.978432108 -gdb_63536,CC1(C)NC11CC2OC12,2.99751,1.3265,1.18648,0.9784,79.31,-0.2357,0.0764,0.312,1140.5588,0.169329,-403.086463,-403.077692,-403.076748,-403.119486,33.977,-1887.306108544,-1899.5776745481,-1910.839578571,-1751.779852269 -gdb_63537,CC1(C)NC11CN2CC12,3.02431,1.30282,1.17562,2.4267,82.74,-0.2185,0.0691,0.2876,1164.5128,0.181953,-383.202929,-383.194061,-383.193117,-383.236015,34.528,-1948.118633243,-1961.217883618,-1973.072783646,-1805.8943459021 -gdb_63538,CC1(C)OC11CC2CC12,3.02975,1.31361,1.16509,1.6465,82.69,-0.244,0.0853,0.3292,1172.4633,0.180667,-387.054608,-387.045649,-387.044705,-387.087775,34.912,-2015.920980693,-2028.9637552581,-2040.818655286,-1874.107711747 -gdb_63539,CC1(C)OC11CC2NC12,3.06096,1.32233,1.17345,1.2791,79.35,-0.2322,0.0714,0.3036,1149.0177,0.169198,-403.09065,-403.081815,-403.080871,-403.123745,34.18,-1889.933488727,-1902.164894155,-1913.426798178,-1754.4524131 -gdb_63540,CC1(C)OC11CC2OC12,3.09641,1.32285,1.17445,0.4602,75.41,-0.2505,0.0731,0.3236,1130.2287,0.156389,-422.973387,-422.964645,-422.9637,-423.006454,33.438,-1828.6208393551,-1840.0220503761,-1850.690330885,-1699.8597576091 -gdb_63541,CC1(C)OC11CN2CC12,3.13638,1.29697,1.161,2.6569,78.98,-0.2319,0.0731,0.3051,1155.9003,0.169015,-403.090123,-403.081288,-403.080344,-403.123245,33.981,-1889.6027914841,-1901.834196912,-1913.096100935,-1754.1386586 -gdb_63542,CC1(O)CC11CC2CC12,2.89326,1.34091,1.21821,1.1985,83.14,-0.2327,0.0768,0.3095,1143.8862,0.181309,-387.044223,-387.035399,-387.034455,-387.077145,35.054,-2009.404299728,-2022.531788008,-2034.386688036,-1867.437291077 -gdb_63543,CC1(O)CC11CC2CN12,2.90602,1.43042,1.27961,2.1259,78.92,-0.2285,0.0708,0.2993,1085.1189,0.169589,-403.084317,-403.075602,-403.074658,-403.117131,34.242,-1885.9594742301,-1898.266180738,-1909.528084761,-1750.302068574 -gdb_63544,CC1(O)CC11CC2NC12,2.93884,1.34409,1.22285,1.8226,79.98,-0.2186,0.0776,0.2962,1123.4959,0.169843,-403.080852,-403.072163,-403.071219,-403.113685,34.304,-1883.7851555451,-1896.108177287,-1907.37008131,-1748.13967256 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-gdb_63577,CC1(C)NC11CCC=C1,3.0941,1.2603,1.05821,1.3652,90.03,-0.2149,0.0184,0.2333,1243.56,0.194333,-367.213675,-367.20453,-367.203586,-367.247201,35.563,-2103.466016301,-2117.280626936,-2129.728522969,-1955.140458953 -gdb_63578,CC1(C)OC11CCC=C1,3.16167,1.26754,1.05662,1.827,85.64,-0.2347,0.0137,0.2484,1228.3618,0.181218,-387.10124,-387.092001,-387.091057,-387.135464,35.071,-2045.1829803811,-2058.050052426,-2069.904952454,-1904.032988448 -gdb_63579,CC1(O)CC11CCC=C1,3.06435,1.26979,1.08292,1.4234,85.89,-0.2152,0.0317,0.2469,1207.9394,0.182009,-387.092142,-387.08318,-387.082236,-387.125345,35.167,-2039.4739034991,-2052.5147955371,-2064.369695565,-1897.683224877 -gdb_63580,CC1(O)CC11COC=N1,3.13039,1.33865,1.16018,2.0385,73.42,-0.2295,0.0075,0.237,1102.0723,0.147171,-439.084954,-439.076557,-439.075613,-439.117794,32.109,-1750.0259646141,-1760.754485987,-1770.830398,-1627.4998122921 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-gdb_63629,CC1(CN1)C1OC1(C)C,2.85604,1.13247,1.09265,2.7856,82.99,-0.239,0.0743,0.3134,1286.24,0.19181,-404.315875,-404.305896,-404.304952,-404.350302,37.77,-2030.921583338,-2044.2122239581,-2056.660119991,-1882.905387927 -gdb_63630,CC1(C)OC1C1(C)CO1,2.82301,1.12648,1.0802,2.2733,78.26,-0.2607,0.0783,0.3391,1271.4307,0.178424,-424.198443,-424.188295,-424.187351,-424.233936,37.374,-1969.5028849451,-1981.7989238,-1993.653823828,-1828.8931782611 -gdb_63631,CC1(C)OC1C1(O)CC1,3.01387,1.12495,1.05037,1.6948,79.62,-0.2375,0.0843,0.3218,1279.3121,0.179607,-424.202095,-424.192395,-424.191451,-424.236171,37.288,-1971.7945478131,-1984.3717107,-1996.226610728,-1830.295660876 -gdb_63632,CC1(CC1)C1OC1(C)C,2.82975,1.12967,1.08563,1.7358,85.92,-0.2541,0.088,0.342,1304.5434,0.202962,-388.27602,-388.26582,-388.264876,-388.31054,38.796,-2154.5163834871,-2168.5575248711,-2181.598416909,-2000.1811724461 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-gdb_63685,CC1(C)OC1CNC=O,4.16808,0.71481,0.70299,2.9652,78.39,-0.2521,0.0301,0.2822,1681.9686,0.168583,-440.30257,-440.292312,-440.291368,-440.33913,36.294,-1886.2393432441,-1897.577175856,-1908.839079879,-1752.67656263 -gdb_63686,CC1(C)OC1COC=N,3.94083,0.78575,0.75782,4.3524,78.56,-0.2559,0.026,0.2819,1588.4247,0.167919,-440.268704,-440.258446,-440.257502,-440.304792,36.301,-1864.9881234501,-1876.325956062,-1887.587860085,-1731.1291585881 -gdb_63687,CC1(C)OC1COC=O,3.99386,0.77711,0.75585,5.4419,73.8,-0.2705,0.0085,0.279,1566.7176,0.155632,-460.171909,-460.161813,-460.160869,-460.207947,35.324,-1816.5193282901,-1827.070264616,-1837.739172634,-1689.3665521111 -gdb_63688,CC1(O)CC1CCC=O,4.29905,0.63044,0.6076,2.6789,80.99,-0.2463,-0.0199,0.2265,1851.6458,0.178998,-424.223328,-424.212882,-424.211938,-424.259765,37.571,-1985.1184464101,-1997.2274875831,-2009.082387611,-1845.1011082221 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-gdb_63693,CC1(C)CC2(C)CCC12,2.36503,1.50658,1.17252,0.0756,92.38,-0.2542,0.0795,0.3337,1221.3977,0.228,-352.347472,-352.337757,-352.336813,-352.381515,38.593,-2335.686389404,-2351.8096056501,-2366.036489698,-2167.93691847 -gdb_63694,CC1(C)CC2(C)COC12,2.42945,1.55131,1.19888,1.7232,85.24,-0.2373,0.0726,0.3099,1169.1512,0.204352,-388.27268,-388.263242,-388.262298,-388.30616,36.856,-2152.420503427,-2166.9398066691,-2179.980698707,-1997.432683026 -gdb_63695,CC1(C)CC2(C)OCC12,2.52931,1.48642,1.19683,1.6574,85.18,-0.2358,0.0815,0.3173,1174.607,0.204121,-388.274311,-388.264857,-388.263912,-388.30823,36.987,-2153.4439706061,-2167.9532337041,-2180.993498233,-1998.7316266561 -gdb_63696,CC1(C)CC2(O)CCC12,2.40788,1.54957,1.1859,1.2125,85.31,-0.2427,0.0793,0.322,1165.7693,0.204434,-388.274344,-388.264904,-388.26396,-388.307703,37.533,-2153.464678403,-2167.9827266271,-2181.023618665,-1998.4009294131 -gdb_63697,CC1(C)CC2(O)COC12,2.49961,1.54614,1.20531,2.3278,77.95,-0.2399,0.0567,0.2966,1122.5467,0.180689,-424.197891,-424.188731,-424.187787,-424.231217,35.729,-1969.1564999771,-1982.0725177241,-1993.9274177521,-1827.1869812901 -gdb_63698,CC1(C)OC2(C)CCC12,2.39239,1.60801,1.23875,1.4502,85.29,-0.2332,0.0825,0.3157,1152.3489,0.203887,-388.282841,-388.273362,-388.272418,-388.316346,37.314,-2158.7966223761,-2173.290197749,-2186.331089787,-2003.8244897 -gdb_63699,CC1(C)OC2(C)COC12,2.446,1.66011,1.25851,1.3298,78.23,-0.2401,0.0654,0.3055,1103.5192,0.180035,-424.205311,-424.196042,-424.195098,-424.238588,35.656,-1973.8126167571,-1986.660236023,-1998.515136051,-1831.812350129 -gdb_63700,CC1(O)CC2(C)CCC12,2.41712,1.54253,1.18445,1.2304,85.43,-0.2464,0.0745,0.3209,1170.0703,0.204143,-388.275965,-388.266478,-388.265533,-388.309627,37.602,-2154.481870492,-2168.970425793,-2182.010690322,-1999.608256729 -gdb_63701,CC1(O)CC2(C)COC12,2.48505,1.56562,1.21119,2.198,78.16,-0.2419,0.0692,0.311,1122.3557,0.180443,-424.199819,-424.190543,-424.189599,-424.233282,35.884,-1970.3663373291,-1983.2095640321,-1995.06446406,-1828.482787375 -gdb_63702,CC1(O)CC2(C)OCC12,2.58526,1.49784,1.20358,1.4957,78.2,-0.2376,0.071,0.3086,1129.1772,0.180334,-424.202102,-424.192867,-424.191923,-424.235877,35.934,-1971.7989403761,-1984.667894948,-1996.522794976,-1830.11117323 -gdb_63703,CC1(O)CC2(O)CCC12,2.49642,1.56161,1.19599,2.0921,78.07,-0.2381,0.0672,0.3053,1117.7725,0.181006,-424.203613,-424.194625,-424.19368,-424.236558,36.116,-1972.7471064751,-1985.77105577,-1997.625328289,-1830.538506859 -gdb_63704,CC1(O)CC2(O)COC12,2.55559,1.56713,1.21126,1.3474,70.9,-0.2375,0.0603,0.2978,1076.4483,0.15707,-460.126187,-460.117321,-460.116377,-460.159305,34.523,-1787.8283617921,-1799.1511341881,-1809.8200422061,-1658.8432593331 -gdb_63705,CC1(C)CC2(CC12)C#C,3.32046,1.15815,1.02259,0.9018,91,-0.2288,0.0424,0.2712,1263.0797,0.180469,-349.905923,-349.896645,-349.895701,-349.939146,36.817,-2059.295657791,-2072.1388844941,-2083.993784522,-1917.7735530211 -gdb_63706,CC1(C)CC2(CC12)C#N,3.32549,1.16231,1.02709,4.4943,84.94,-0.2671,0.0219,0.2889,1234.1902,0.170486,-366.013987,-366.005118,-366.004174,-366.047006,34.515,-1978.502619023,-1990.7133166541,-2001.975220677,-1843.2298763841 -gdb_63707,CC1(C)CC2(CN12)C#C,3.38607,1.20345,1.0628,1.6024,87.31,-0.2308,0.0236,0.2544,1214.4844,0.168659,-365.94446,-365.935313,-365.934368,-365.977573,36.009,-1934.8738007801,-1946.9100509091,-1958.171327423,-1799.6600439871 -gdb_63708,CC1(C)CC2(CN12)C#N,3.38872,1.20809,1.06723,4.7659,81.31,-0.2573,0.0024,0.2597,1186.7068,0.158488,-382.05025,-382.04148,-382.040536,-382.083184,33.834,-1852.6538065461,-1864.0374473151,-1874.706355333,-1723.7050996091 -gdb_63709,CC1(C)CC2(NC12)C#C,3.48013,1.14812,1.02459,1.2966,88.02,-0.222,0.0325,0.2545,1246.1081,0.169005,-365.945606,-365.93645,-365.935506,-365.978751,36.043,-1935.592926094,-1947.623528642,-1958.885432665,-1800.3992495891 -gdb_63710,CC1(C)CC2(NC12)C#N,3.47587,1.15415,1.02998,3.6284,82.06,-0.2515,0.0111,0.2626,1216.5619,0.158853,-382.051347,-382.042577,-382.041633,-382.084311,33.838,-1853.3421839191,-1864.7258246881,-1875.394732706,-1724.4123022521 -gdb_63711,CC1(C)CC2(OC12)C#C,3.5798,1.14294,1.02604,1.9079,83.71,-0.2424,0.0204,0.2628,1232.2349,0.15606,-385.827371,-385.818291,-385.817347,-385.860521,35.342,-1873.6703379741,-1884.8600784621,-1895.52898648,-1745.2173631471 -gdb_63712,CC1(C)CC2(OC12)C#N,3.57943,1.14741,1.03059,4.5031,77.85,-0.2761,-0.0024,0.2738,1203.6451,0.145819,-401.931412,-401.922694,-401.92175,-401.964391,33.232,-1790.3528304991,-1800.880548992,-1810.956461005,-1668.1699256 -gdb_63713,CC1(C)NC2(CC12)C#N,3.28826,1.22631,1.06426,4.0885,81.68,-0.2345,0.0096,0.2441,1186.0779,0.158722,-382.049175,-382.040397,-382.039453,-382.082122,34.032,-1851.979234371,-1863.357855068,-1874.026763086,-1723.0386850511 -gdb_63714,CC1(C)OC2(CC12)C#C,3.30363,1.25356,1.08287,1.8384,83.84,-0.228,0.0215,0.2495,1183.6439,0.155892,-385.826854,-385.817743,-385.816799,-385.859993,35.542,-1873.3459158211,-1884.51620353,-1895.185111548,-1744.886038395 -gdb_63715,CC1(C)OC2(CC12)C#N,3.31138,1.25825,1.08764,4.8165,77.89,-0.2572,-0.0007,0.2564,1156.1968,0.14567,-401.931752,-401.923009,-401.922065,-401.964728,33.393,-1790.5661835591,-1801.078214327,-1811.15412634,-1668.381396133 -gdb_63716,CC1(O)CC2(CC12)C#C,3.47348,1.15295,1.02746,1.7091,84.02,-0.2299,0.0408,0.2707,1221.4818,0.156665,-385.832237,-385.823191,-385.822247,-385.865275,35.732,-1876.7237967681,-1887.934872562,-1898.60378058,-1748.200540933 -gdb_63717,CC1(O)CC2(CC12)C#N,3.48018,1.1573,1.03251,5.1853,78.01,-0.2645,0.0201,0.2846,1192.2652,0.146636,-401.93993,-401.931285,-401.930341,-401.972786,33.445,-1795.6979521611,-1806.271478811,-1816.347390824,-1673.437863655 -gdb_63718,CC1(O)CC2(NC12)C#C,3.6439,1.14368,1.03016,0.5546,80.91,-0.2248,0.031,0.2558,1203.1986,0.145183,-401.871759,-401.862815,-401.861871,-401.904748,34.987,-1752.920036122,-1763.305937581,-1773.381849594,-1630.743406313 -gdb_63719,CC1(O)CC2(NC12)C#N,3.64271,1.14927,1.03578,4.0445,75.02,-0.2547,0.0095,0.2643,1173.7409,0.134953,-417.97713,-417.968562,-417.967617,-418.009948,32.815,-1670.437115617,-1680.169780207,-1689.652068706,-1554.5305557361 -gdb_63720,CC1(O)CC2(OC12)C#C,3.75133,1.13879,1.03183,1.9744,76.64,-0.2456,0.0191,0.2647,1188.7592,0.132195,-421.752845,-421.743961,-421.743016,-421.785861,34.3,-1690.571369391,-1700.106368646,-1709.588657145,-1575.149246458 -gdb_63721,CC1(O)CC2(OC12)C#N,3.75486,1.1428,1.03659,4.991,70.87,-0.2804,-0.0039,0.2764,1160.2446,0.121891,-437.856455,-437.847928,-437.846984,-437.889306,32.211,-1606.9834055371,-1615.853245252,-1624.743165255,-1497.835117586 -gdb_63722,CC1(C)CC2(CC12)C=O,2.96997,1.21239,1.04198,3.2109,85.04,-0.2426,-0.0162,0.2265,1240.5532,0.180816,-387.088129,-387.07897,-387.078026,-387.121566,35.378,-2036.955709882,-2049.8729826471,-2061.727882675,-1895.311868366 -gdb_63723,CC1(C)CC2(CN12)C=O,3.08348,1.24012,1.07578,2.9664,81.03,-0.2436,-0.0301,0.2136,1198.6939,0.168873,-403.12577,-403.116682,-403.115737,-403.159188,34.727,-1911.9716048071,-1924.0442504581,-1935.305526972,-1776.6932145871 -gdb_63724,CC1(C)CC2(NC12)C=O,3.10381,1.19497,1.04015,2.8474,82.52,-0.2448,-0.0273,0.2175,1226.706,0.169245,-403.126589,-403.117568,-403.116623,-403.159917,34.622,-1912.4855346781,-1924.6002234321,-1935.861499946,-1777.1506686481 -gdb_63725,CC1(C)CC2(OC12)C=O,3.19335,1.18481,1.03727,2.7952,77.78,-0.258,-0.0377,0.2204,1215.717,0.15632,-423.008393,-422.999385,-422.998441,-423.04179,34.06,-1850.5874194091,-1861.8217130361,-1872.4906210541,-1722.0334156331 -gdb_63726,CC1(C)OC2(CC12)C=O,2.95397,1.31888,1.10761,4.2378,78.04,-0.2441,-0.0253,0.2188,1161.4758,0.156214,-423.00674,-422.99775,-422.996806,-423.040092,34.159,-1849.5501470321,-1860.795735821,-1871.464643839,-1720.967905351 -gdb_63727,CC1(O)CC2(CC12)C=O,3.09676,1.20449,1.04632,3.4392,78.07,-0.2426,-0.0169,0.2256,1200.1246,0.156929,-423.014392,-423.005438,-423.004494,-423.047677,34.345,-1854.3518459001,-1865.6200250131,-1876.288933031,-1725.7275611161 -gdb_63728,CC1(O)CC2(NC12)C=O,3.24264,1.18638,1.04419,2.6363,75.45,-0.247,-0.0286,0.2184,1185.9492,0.14528,-439.052582,-439.04373,-439.042785,-439.085831,33.644,-1729.712243266,-1740.155248044,-1750.230532548,-1607.4427421251 -gdb_63729,CC1(O)CC2(OC12)C=O,3.34177,1.17569,1.04114,2.9162,70.73,-0.2577,-0.0393,0.2184,1174.6054,0.132386,-458.933618,-458.924793,-458.923849,-458.966916,33.055,-1667.3322010851,-1676.903595862,-1686.38651187,-1551.831012018 -gdb_63730,CC1(CC2(C1=O)CC2)C,2.68502,1.27832,1.17216,2.6916,84.63,-0.2289,-0.015,0.2139,1203.4521,0.180546,-387.099993,-387.090392,-387.089448,-387.134565,35.988,-2044.400476658,-2057.0403904451,-2068.895290473,-1903.4688578571 -gdb_63731,CC1(C)CC2(CN2)C1=O,2.69734,1.28358,1.17021,3.9606,80.95,-0.2288,-0.0254,0.2034,1182.9543,0.169246,-403.135299,-403.125898,-403.124953,-403.169465,35.102,-1917.951138068,-1929.8273734021,-1941.088649916,-1783.1421245801 -gdb_63732,CC1(C)CC2(CO2)C1=O,2.71999,1.28972,1.17095,3.2859,77,-0.2379,-0.0374,0.2005,1163.167,0.156437,-423.016568,-423.007264,-423.00632,-423.05065,34.379,-1855.7173054841,-1866.7658564471,-1877.4347644651,-1727.5931453731 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-gdb_63737,CC1(O)CC2(CO2)C1=O,2.79303,1.30267,1.16997,2.0619,70.16,-0.2359,-0.0473,0.1885,1120.9109,0.13265,-458.940361,-458.931301,-458.930357,-458.974343,33.26,-1671.5634942721,-1680.9874244341,-1690.4703404421,-1556.4915213611 -gdb_63738,CC1(CC2(CC2)C=C1)C,3.18983,1.13556,1.11452,0.1087,92.78,-0.2193,0.0275,0.2469,1273.3324,0.205422,-351.164797,-351.155662,-351.154718,-351.19829,36.541,-2221.3988027431,-2236.1088687211,-2249.149760759,-2066.675163631 -gdb_63739,CC1(C)CC2(CN2)C=C1,3.22824,1.14292,1.11883,1.6758,88.72,-0.2249,0.0204,0.2454,1245.6759,0.194366,-367.206338,-367.197413,-367.196469,-367.239535,35.543,-2098.8619827681,-2112.8146453831,-2125.262541416,-1950.3299749591 -gdb_63740,CC1(C)CC2(CO2)C=C1,3.28925,1.13058,1.10934,1.9537,85.19,-0.2403,0.0103,0.2506,1236.0269,0.181538,-387.090861,-387.081982,-387.081038,-387.124408,34.832,-2038.6700644701,-2051.7630397551,-2063.617939783,-1897.0952489441 -gdb_63741,CC1(C=CC2(O1)CC2)C,3.17356,1.22703,1.19921,1.2038,86.46,-0.2088,0.0178,0.2266,1189.4408,0.180575,-387.092527,-387.0835,-387.082556,-387.125988,35.562,-2039.7154944641,-2052.715598417,-2064.570498445,-1898.086713164 -gdb_63742,CC1(O)CC2(CC2)C=C1,3.31007,1.14044,1.11187,1.1507,86.06,-0.227,0.0176,0.2445,1232.2294,0.181633,-387.092306,-387.083327,-387.082383,-387.125853,35.508,-2039.5768149751,-2052.60703936,-2064.461939388,-1898.001999449 -gdb_63743,CC1(O)CC2(CN2)C=C1,3.35031,1.15295,1.1196,1.3304,81.92,-0.2315,0.0097,0.2412,1201.8775,0.170433,-403.133598,-403.124794,-403.12385,-403.166855,34.58,-1916.8837452591,-1929.134603466,-1940.396507489,-1781.50432609 -gdb_63744,CC1(O)CC2(CO2)C=C1,3.40667,1.14382,1.11235,2.0206,78.27,-0.2464,0.0005,0.2469,1189.0042,0.157707,-423.017699,-423.009018,-423.008074,-423.051094,33.789,-1856.4270181631,-1867.8665072331,-1878.535415251,-1727.871759369 -gdb_63745,CC1(CC2(C1)CCC2)C,3.41433,1.06967,0.97393,0.0261,92.98,-0.2613,0.0798,0.3411,1378.1674,0.22837,-352.347871,-352.338308,-352.337364,-352.38185,37.911,-2335.936765495,-2352.1553631091,-2366.382247157,-2168.147133985 -gdb_63746,CC1(CC2(O1)CCC2)C,3.52483,1.12275,1.01349,1.3944,85.86,-0.2347,0.0763,0.311,1310.3889,0.204361,-388.28547,-388.276098,-388.275154,-388.319595,36.542,-2160.446343537,-2175.0070623731,-2188.047954411,-2005.8632664411 -gdb_63747,CC1(CC2(C1)CCO2)C,3.56626,1.09056,0.98651,1.5492,85.74,-0.2354,0.0753,0.3107,1325.2183,0.204427,-388.275948,-388.266515,-388.265571,-388.310192,36.371,-2154.4712028391,-2168.9936436261,-2182.034535664,-1999.962799314 -gdb_63748,CC1(CC2(C1)COC2)C,3.58807,1.04989,0.9553,2.0352,85.26,-0.2412,0.0603,0.3015,1345.1286,0.204568,-388.266742,-388.257308,-388.256364,-388.301175,36.095,-2148.6943549851,-2163.2161682631,-2176.257060301,-1994.3045506611 -gdb_63749,CC1(CC2(O1)COC2)C,3.67022,1.10367,0.99842,2.6241,78.3,-0.2463,0.0591,0.3054,1276.5579,0.180466,-424.20192,-424.192708,-424.191764,-424.236172,34.791,-1971.684733738,-1984.5681210171,-1996.423021045,-1830.2962883851 -gdb_63750,CC1(CC2(C1)CCC2)O,3.50997,1.07296,0.97964,1.3226,85.82,-0.248,0.0746,0.3227,1324.6439,0.204735,-388.276404,-388.267109,-388.266165,-388.310054,36.811,-2154.7573469431,-2169.366383972,-2182.40727601,-1999.876203072 -gdb_63751,CC1(O)CC2(CCO2)C1,3.6591,1.11705,1.00999,1.0653,78.86,-0.2362,0.0768,0.313,1257.8062,0.18086,-424.203723,-424.194607,-424.193663,-424.237439,35.26,-1972.8161324651,-1985.7597606081,-1997.614660636,-1831.0913422881 -gdb_63752,CC1(CC2(C1)COC2)O,3.69418,1.05207,0.95951,2.2759,78.18,-0.2425,0.0592,0.3017,1292.1903,0.180877,-424.195052,-424.185869,-424.184924,-424.229208,35.019,-1967.375001926,-1980.2765869661,-1992.130859485,-1825.9263157091 -gdb_63753,CC1(C)CC2=CCCC12,3.01283,1.305,1.17577,0.4825,92.55,-0.2196,0.0274,0.247,1199.564,0.206301,-351.152418,-351.14366,-351.142716,-351.185134,35.316,-2213.6308688321,-2228.5775057031,-2241.618397741,-2058.4196552271 -gdb_63754,CC1(C)CC2=CCOC12,3.04054,1.39743,1.25662,1.3393,85.27,-0.224,0.0108,0.2348,1116.9031,0.182165,-387.070426,-387.061824,-387.06088,-387.103039,33.816,-2025.8469180551,-2039.1137133331,-2050.968613361,-1883.6860091231 -gdb_63755,CC1(C)OC2=NCCC12,3.25374,1.33446,1.22261,3.9051,79.84,-0.2412,0.0252,0.2664,1124.1394,0.171083,-403.144621,-403.136246,-403.135302,-403.177072,32.904,-1923.800776966,-1936.320836534,-1947.582740557,-1787.915585543 -gdb_63756,CC1(O)CC2=CCCC12,3.06538,1.31789,1.18201,1.499,85.11,-0.2222,0.0238,0.246,1150.3221,0.182603,-387.08053,-387.072025,-387.071081,-387.11303,34.212,-2032.1872689911,-2045.514932642,-2057.36983267,-1889.955451542 -gdb_63757,CC1(O)CC2=CCOC12,3.09246,1.41117,1.26344,2.4232,77.73,-0.2281,0.0062,0.2344,1069.009,0.158373,-422.997601,-422.989223,-422.988278,-423.030042,32.759,-1843.815342281,-1855.4449665781,-1866.113247087,-1714.6614399011 -gdb_63758,CC1(C)CC2C(C#C)C12,2.87304,1.3518,1.12915,0.8079,88.71,-0.2423,0.0488,0.2912,1175.6924,0.18089,-349.898857,-349.889753,-349.888809,-349.931828,36.231,-2054.8616791971,-2067.8140924661,-2079.668992494,-1913.1814421591 -gdb_63759,CC1(C)CC2C(C#C)N12,2.94463,1.39729,1.17102,1.3801,85.54,-0.2275,0.0291,0.2566,1132.1768,0.168877,-365.93695,-365.927901,-365.926957,-365.969906,35.587,-1930.1612081901,-1942.2589542011,-1953.520858224,-1794.8489324841 -gdb_63760,CC1(C)CC2C(C#N)C12,2.87291,1.37828,1.14731,4.1801,83.02,-0.2822,0.0303,0.3125,1140.6494,0.170754,-366.007774,-365.999044,-365.9981,-366.040584,34.06,-1974.603905606,-1986.9018269881,-1998.163731011,-1839.2000135861 -gdb_63761,CC1(C)CC2C(C#N)N12,2.94053,1.42604,1.19083,3.252,79.86,-0.2525,0.0086,0.2611,1097.6242,0.15864,-382.043935,-382.035255,-382.034311,-382.076714,33.477,-1848.691087211,-1860.1312037901,-1870.800111808,-1719.6451163791 -gdb_63762,CC1(C)CN2C(C#C)C12,2.93731,1.37815,1.14335,1.5086,85.09,-0.2294,0.0296,0.259,1146.8499,0.169168,-365.935168,-365.926165,-365.92522,-365.968085,35.373,-1929.042987152,-1941.1695985771,-1952.430875091,-1793.706238595 -gdb_63763,CC1(C)CN2C(C#N)C12,2.93361,1.40673,1.16182,3.4033,79.44,-0.2545,0.0081,0.2627,1112.3149,0.158895,-382.041663,-382.03301,-382.032066,-382.074431,33.293,-1847.2653867631,-1858.7224460851,-1869.391354103,-1718.212513332 -gdb_63764,CC1(C)OC2C(C#C)C12,3.06972,1.36513,1.14168,1.7797,81.96,-0.2306,0.0459,0.2765,1133.8737,0.156337,-385.820052,-385.81106,-385.810116,-385.853083,34.996,-1869.077599603,-1880.322560883,-1890.991468901,-1740.549951205 -gdb_63765,CC1(C)OC2C(C#N)C12,3.06749,1.39318,1.16046,4.823,76.36,-0.2565,0.0261,0.2826,1098.5633,0.146117,-401.928321,-401.919695,-401.918751,-401.961192,32.862,-1788.41320018,-1798.998649501,-1809.074561514,-1666.162524309 -gdb_63766,CC1(O)CC2C(C#C)C12,2.89387,1.37628,1.14363,0.8744,81.4,-0.2473,0.046,0.2933,1122.2972,0.156968,-385.826281,-385.817368,-385.816424,-385.859127,35.23,-1872.986353164,-1884.280887655,-1894.949795673,-1744.342615601 -gdb_63767,CC1(O)CC2C(C#N)C12,2.89131,1.40649,1.16391,3.0911,75.81,-0.2657,0.0269,0.2926,1086.6498,0.146838,-401.934848,-401.926316,-401.925372,-401.967521,33.046,-1792.5089514231,-1803.15338659,-1813.229298603,-1670.13402877 -gdb_63768,CC1(O)CN2C(C#C)C12,2.95735,1.4033,1.15768,2.3896,77.84,-0.2298,0.0257,0.2556,1094.0782,0.145207,-401.861089,-401.852283,-401.851339,-401.893852,34.38,-1746.224515092,-1756.697012793,-1766.772924806,-1623.906068249 -gdb_63769,CC1(O)CN2C(C#N)C12,2.94991,1.43645,1.17842,2.5554,72.31,-0.2529,0.0042,0.257,1058.8209,0.13496,-417.967231,-417.958794,-417.957849,-417.999815,32.275,-1664.2254040261,-1674.040272295,-1683.522560794,-1548.1720070391 -gdb_63770,CC1(C)CC2C(C=O)C12,3.09391,1.15318,1.0079,3.4597,84.07,-0.2373,-0.02,0.2173,1264.1348,0.181123,-387.074575,-387.065488,-387.064544,-387.108092,35.055,-2028.450452896,-2041.4129063091,-2053.267806337,-1886.8568121001 -gdb_63771,CC1(C)CC2C(C=O)N12,3.14717,1.20572,1.05298,3.4739,81.26,-0.2456,-0.0348,0.2108,1210.7492,0.169144,-403.111296,-403.102288,-403.101344,-403.144787,34.377,-1902.8890395411,-1915.0118859121,-1926.273789935,-1767.6564574781 -gdb_63772,CC1(C)CC2C1N2C=O,3.86097,1.01683,0.95691,3.7137,82.21,-0.2398,0.0043,0.244,1310.8593,0.169182,-403.131814,-403.122771,-403.121827,-403.165293,34.298,-1915.7642692031,-1927.8651527591,-1939.127056782,-1780.5241570321 -gdb_63773,CC1(C)CN2C(C=O)C12,2.80724,1.42472,1.19669,2.251,80.27,-0.2406,-0.0381,0.2025,1118.7751,0.169317,-403.109987,-403.10093,-403.099985,-403.143485,34.193,-1902.06763026,-1914.1597286901,-1925.421005204,-1766.83944076 -gdb_63774,CC1(C)OC2C(C=O)C12,3.29409,1.19216,1.04153,3.5647,77.03,-0.2333,-0.0226,0.2108,1201.2628,0.156682,-422.998388,-422.989473,-422.988529,-423.031839,33.736,-1844.309191864,-1855.601843828,-1866.270751846,-1715.789073574 -gdb_63775,CC1(O)CC2C(C=O)C12,3.13341,1.16356,1.01557,3.2035,76.83,-0.2407,-0.0238,0.2169,1212.3238,0.157356,-423.001187,-422.992345,-422.991401,-423.034492,33.969,-1846.0655895551,-1857.404049676,-1868.072957694,-1717.4538549511 -gdb_63776,CC1(O)CC2C1N2C=O,3.14215,1.37481,1.22587,4.101,72.55,-0.244,0.0128,0.2567,1071.9094,0.145975,-439.062482,-439.053867,-439.052923,-439.095406,32.761,-1735.9245823661,-1746.5163067771,-1756.59221879,-1613.4511408001 -gdb_63777,CC1(O)CN2C(C=O)C12,2.82292,1.45976,1.21368,1.4783,73.11,-0.2399,-0.0425,0.1975,1064.0088,0.145373,-439.035998,-439.027132,-439.026188,-439.069389,33.199,-1719.3056340101,-1729.7398536621,-1739.815765675,-1597.1252391471 -gdb_63778,CC1(C)CC2C1CC2=O,3.30658,1.19003,1.11151,3.0158,82.59,-0.236,-0.0167,0.2193,1200.2435,0.181225,-387.093093,-387.084242,-387.083298,-387.126719,34.59,-2040.0706645581,-2053.1812100951,-2065.036110123,-1898.5454222431 -gdb_63779,CC1(C)CC2C1NC2=O,3.35364,1.23563,1.16223,3.8022,79.05,-0.2419,0.0305,0.2724,1151.8147,0.170806,-403.1663,-403.157675,-403.156731,-403.199213,33.703,-1937.404544577,-1949.7677268951,-1961.029630918,-1801.8092623121 -gdb_63780,CC1(C)CC2C1OC2=N,3.42448,1.25656,1.16538,2.81,80.21,-0.2573,0.0271,0.2844,1150.725,0.170571,-403.143715,-403.135144,-403.134199,-403.176605,33.409,-1923.2322538121,-1935.6293216161,-1946.89059813,-1787.6225388401 -gdb_63781,CC1(C)CC2C1OC2=O,3.4407,1.25805,1.16871,4.2052,74.9,-0.2706,0.0092,0.2798,1127.9115,0.158633,-423.048331,-423.039933,-423.038988,-423.081099,32.351,-1875.6488738511,-1887.2659479681,-1897.9342284771,-1746.7001669141 -gdb_63782,CC1(C)CC2C(=O)CN12,3.30762,1.24841,1.17652,2.3379,79.08,-0.2273,-0.027,0.2003,1145.3037,0.169359,-403.127948,-403.119243,-403.118298,-403.161384,33.813,-1913.3383194091,-1925.6513010071,-1936.912577521,-1778.0712243511 -gdb_63783,CC1(C)CN2C1CC2=O,3.17245,1.28056,1.24561,3.8175,78.94,-0.2371,0.0008,0.2378,1120.8916,0.170513,-403.148063,-403.139503,-403.138558,-403.180967,33.28,-1925.960662944,-1938.3646333471,-1949.625909861,-1790.359733098 -gdb_63784,CC1(C)NC2C1OC2=N,3.52626,1.26832,1.17942,3.5713,76.93,-0.2353,0.02,0.2552,1126.2697,0.158916,-419.181102,-419.172635,-419.171691,-419.213785,32.969,-1798.0887614511,-1809.6619099381,-1820.330817956,-1668.726526083 -gdb_63785,CC1(C)NC2C1OC2=O,3.52903,1.27276,1.18673,5.0078,71.52,-0.2394,0.0027,0.242,1101.7722,0.146935,-439.085192,-439.076884,-439.075939,-439.117784,31.944,-1750.1753117561,-1760.9596814301,-1771.034965934,-1627.493537202 -gdb_63786,CC1(C)OC2C1CC2=O,3.35785,1.25017,1.18584,3.7864,75.66,-0.2315,-0.0319,0.1996,1128.9508,0.157087,-423.01706,-423.008414,-423.00747,-423.050219,33.22,-1856.0260399121,-1867.4874917971,-1878.156399815,-1727.3226889941 -gdb_63787,CC1(C)OC2C1NC2=N,3.41768,1.28364,1.22636,4.1157,77.49,-0.2327,0.0207,0.2533,1110.2704,0.15857,-419.183046,-419.174467,-419.173523,-419.215819,33.351,-1799.3086389471,-1810.811506426,-1821.480414444,-1670.002879389 -gdb_63788,CC1(C)OC2C1NC2=O,3.45933,1.27844,1.21975,4.516,72.2,-0.2377,0.0115,0.2492,1091.9183,0.146561,-439.088658,-439.080238,-439.079294,-439.121348,32.319,-1752.3502579501,-1763.064346616,-1773.140258629,-1629.729979278 -gdb_63789,CC1(C)OC2C1OC2=N,3.5336,1.2996,1.2218,3.2165,73.4,-0.2582,0.0063,0.2646,1090.8094,0.146313,-439.065641,-439.057285,-439.056341,-439.098315,32.02,-1737.9068832971,-1748.661132539,-1758.737044552,-1615.276564481 -gdb_63790,CC1(C)OC2C1OC2=O,3.54153,1.30291,1.22736,4.224,68.07,-0.2595,-0.0116,0.2478,1067.8035,0.134332,-458.968789,-458.960592,-458.959648,-459.001369,30.992,-1689.4023201241,-1699.3677905531,-1708.8507065611,-1573.450579595 -gdb_63791,CC1(O)CC2C1CC2=O,3.33668,1.20624,1.13464,2.7128,75.44,-0.2383,-0.0198,0.2185,1143.9963,0.157507,-423.02041,-423.011827,-423.010883,-423.05379,33.467,-1858.1281950621,-1869.6291800141,-1880.298088032,-1729.563523633 -gdb_63792,CC1(O)CC2C1NC2=O,3.4147,1.24491,1.17403,3.4803,71.85,-0.2452,0.0272,0.2724,1101.4496,0.14689,-439.093121,-439.084682,-439.083738,-439.125959,32.702,-1755.1508306171,-1765.8529966121,-1775.928908625,-1632.6234232771 -gdb_63793,CC1(O)CC2C1OC2=N,3.48347,1.26774,1.17925,2.6364,72.94,-0.2614,0.0233,0.2847,1099.6044,0.146681,-439.069977,-439.061606,-439.060661,-439.102757,32.392,-1740.6277623211,-1751.372598928,-1761.447883432,-1618.0639594591 -gdb_63794,CC1(O)CC2C1OC2=O,3.50459,1.26865,1.18154,3.9841,67.76,-0.2724,0.0053,0.2777,1077.4038,0.134719,-458.974426,-458.966225,-458.965281,-459.00709,31.341,-1692.9395883571,-1702.90254875,-1712.385464758,-1577.040558584 -gdb_63795,CC1(O)CN2C1CC2=O,3.21961,1.29263,1.26107,3.6031,71.9,-0.2391,-0.0014,0.2377,1069.0475,0.146613,-439.074971,-439.066634,-439.06569,-439.107682,32.259,-1743.761542267,-1754.52771418,-1764.603626193,-1621.154441284 -gdb_63796,CC1(C)CC2C3CC1C23,2.82976,1.59889,1.43392,0.2157,87.31,-0.2485,0.0833,0.3318,1056.4826,0.207536,-351.146423,-351.138398,-351.137453,-351.178091,33.831,-2209.8689523771,-2225.2755533451,-2238.315817874,-2054.0001093401 -gdb_63797,CC1(C)CC2C3CC1N23,2.87737,1.62761,1.45199,1.6072,83.51,-0.2286,0.0791,0.3078,1031.0021,0.196024,-367.192487,-367.184536,-367.183591,-367.22416,32.949,-2090.1703556091,-2104.7342119901,-2117.181480514,-1940.6820240841 -gdb_63798,CC1(C)CC2C3OC1C23,2.88914,1.65765,1.48612,1.6351,79.92,-0.224,0.0836,0.3077,1003.4388,0.18339,-387.065148,-387.057358,-387.056414,-387.0967,32.357,-2022.5349255531,-2036.3112581391,-2048.166158167,-1879.7082295721 -gdb_63799,CC1(C)CN2C3CC1C23,2.89514,1.62858,1.456,1.4706,83.71,-0.2322,0.0811,0.3133,1028.1173,0.195759,-367.1846,-367.176697,-367.175753,-367.216202,32.931,-2085.221192126,-2099.815168939,-2112.263064972,-1935.6883074621 -gdb_63800,CC1(C)OC2C3CC1C23,2.94105,1.67399,1.49431,1.4419,80.42,-0.2228,0.0832,0.3059,999.666,0.183163,-387.070773,-387.062901,-387.061956,-387.102411,32.556,-2026.064663678,-2039.789540526,-2051.643813045,-1883.291933471 -gdb_63801,CC1(C)OC2C3OC1C23,2.99062,1.73846,1.54635,1.987,73.15,-0.2158,0.0727,0.2885,948.3807,0.158764,-422.985071,-422.977433,-422.976489,-423.016557,31.136,-1835.9526545111,-1848.0466354681,-1858.715543486,-1706.199481036 -gdb_63802,CC1(O)CC2C3C1CN23,2.98382,1.62353,1.46687,2.5576,76.43,-0.2238,0.0672,0.2909,984.9818,0.172118,-403.112153,-403.104431,-403.103487,-403.143676,31.899,-1903.426814754,-1916.356637699,-1927.618541722,-1766.9592949791 -gdb_63803,CC1(O)CC2C3CC1C23,2.91725,1.61483,1.45515,1.1155,80.4,-0.2507,0.0737,0.3244,1010.5068,0.18369,-387.075158,-387.067319,-387.066374,-387.106715,32.785,-2028.816290643,-2042.561875288,-2054.416147807,-1885.992732207 -gdb_63804,CC1(O)CC2C3CC1N23,2.96597,1.64089,1.46933,2.9243,76.64,-0.2276,0.0672,0.2948,986.9533,0.172037,-403.118491,-403.110708,-403.109764,-403.150095,31.942,-1907.4039667961,-1920.295511692,-1931.557415715,-1770.9872752501 -gdb_63805,CC1(O)CC2C3OC1C23,2.97672,1.67275,1.50896,1.5601,73.05,-0.2277,0.0728,0.3005,957.9812,0.159396,-422.993021,-422.985351,-422.984407,-423.02456,31.399,-1840.9413510611,-1853.0152517301,-1863.684159748,-1711.221435563 -gdb_63806,CC1(O)CN2C3CC1C23,2.98437,1.64512,1.47952,1.7869,76.83,-0.2329,0.0687,0.3016,981.8959,0.171955,-403.113185,-403.105489,-403.104545,-403.144647,31.847,-1904.074404042,-1917.020542221,-1928.282446244,-1767.568606218 -gdb_63807,CC1(C)CC2C3CC2C13,3.14404,1.41231,1.37585,0.1106,88.93,-0.286,0.0868,0.3728,1100.3052,0.207381,-351.131099,-351.123116,-351.122172,-351.162881,33.356,-2200.2530044611,-2215.6859608071,-2228.726852845,-2044.4556974501 -gdb_63808,CC1(C)CC2C3OC2C13,3.21284,1.39995,1.37067,2.1518,80.81,-0.2252,0.0686,0.2939,1065.1785,0.182791,-387.04046,-387.032586,-387.031642,-387.072279,32.331,-2007.0429833611,-2020.7666051911,-2032.621505219,-1864.3838322831 -gdb_63809,CC1(C)OC2C3CC2C13,3.32574,1.47746,1.40847,1.3126,81.67,-0.2333,0.0903,0.3236,1044.0865,0.183072,-387.059424,-387.051619,-387.050675,-387.091072,32.156,-2018.943064037,-2032.709983988,-2044.564884016,-1876.17660892 -gdb_63810,CC1(C)OC2C3OC2C13,3.39847,1.46563,1.4047,1.7335,73.75,-0.234,0.0645,0.2985,1008.5411,0.158283,-422.966494,-422.958791,-422.957847,-422.998174,31.167,-1824.2954198181,-1836.3486126901,-1847.017520708,-1694.663983089 -gdb_63811,CC1(O)CC2C3CC2C13,3.2494,1.42114,1.39624,1.3533,81.96,-0.2564,0.0764,0.3328,1053.5978,0.18361,-387.059384,-387.051612,-387.050667,-387.09105,32.282,-2018.9179636771,-2032.705591425,-2044.559863944,-1876.162803722 -gdb_63812,CC1(O)CC2C3OC2C13,3.32583,1.40837,1.39035,3.0869,73.96,-0.2271,0.0641,0.2912,1018.737,0.159144,-422.968258,-422.960642,-422.959698,-422.999894,31.172,-1825.4023456941,-1837.510131849,-1848.179039867,-1695.743298569 -gdb_63813,CC1(C)CC2C3CC3C12,3.01424,1.44079,1.28456,0.2535,88.21,-0.2295,0.0816,0.3111,1121.7769,0.206141,-351.106117,-351.097713,-351.096769,-351.138245,34.842,-2184.576574623,-2199.7453496801,-2212.786241718,-2028.996385726 -gdb_63814,CC1(C)CC2C3CN3C12,3.02295,1.48535,1.31404,1.6199,84.64,-0.2193,0.0755,0.2947,1087.2393,0.19457,-367.141993,-367.133685,-367.13274,-367.174105,33.986,-2058.4849161631,-2072.8247518311,-2085.272020355,-1909.2720610891 -gdb_63815,CC1(C)CC2C3OC3C12,3.07125,1.51012,1.34036,1.6362,81.03,-0.2489,0.0715,0.3204,1057.1811,0.181959,-387.03408,-387.025954,-387.02501,-387.066009,33.216,-2003.0394759411,-2016.6049655031,-2028.459865531,-1860.4493508531 -gdb_63816,CC1(C)OC2C3CC3C12,3.18663,1.50128,1.33748,1.645,81.14,-0.2402,0.074,0.3142,1060.9349,0.18211,-387.037703,-387.029496,-387.028552,-387.069757,33.394,-2005.3129410481,-2018.827602381,-2030.682502409,-1862.801254585 -gdb_63817,CC1(C)OC2C3CN3C12,3.20693,1.54115,1.36354,0.7132,77.64,-0.2277,0.0584,0.2861,1029.3076,0.17038,-403.072102,-403.063965,-403.06302,-403.1042,32.59,-1878.294451795,-1890.963858505,-1902.225135019,-1742.187749695 -gdb_63818,CC1(C)OC2C3NC3C12,3.18989,1.53309,1.3644,2.8438,78.18,-0.2268,0.0688,0.2957,1032.2774,0.170464,-403.074301,-403.066268,-403.065324,-403.10617,32.595,-1879.6743440861,-1892.409011732,-1903.670915755,-1743.4239424251 -gdb_63819,CC1(C)OC2C3OC3C12,3.21941,1.55877,1.38569,2.6478,74.08,-0.2445,0.0565,0.3009,1005.1891,0.157699,-422.959277,-422.951334,-422.95039,-422.991121,31.822,-1819.7666873651,-1831.669278077,-1842.3381860951,-1690.2381621121 -gdb_63820,CC1(O)CC2C1C1CN21,3.1818,1.49727,1.3452,2.6272,77.53,-0.2178,0.0639,0.2817,1035.6923,0.170876,-403.073822,-403.065843,-403.064898,-403.105574,32.79,-1879.3737672751,-1892.142320407,-1903.403596921,-1743.049947061 -gdb_63821,CC1(O)CC2C3CC3C12,3.0718,1.45565,1.29966,1.1253,81.04,-0.2331,0.0772,0.3103,1072.1467,0.182389,-387.034064,-387.02591,-387.024966,-387.065975,33.769,-2003.0294357971,-2016.577355107,-2028.432255135,-1860.428015547 -gdb_63822,CC1(O)CC2C3CN3C12,3.08474,1.5001,1.32923,2.5966,77.54,-0.2222,0.0703,0.2925,1038.8361,0.170685,-403.069254,-403.061165,-403.060221,-403.101178,32.967,-1876.5073061631,-1889.2068333051,-1900.468737328,-1740.291417497 -gdb_63823,CC1(O)CC2C3NC3C12,3.09857,1.5016,1.33691,1.3818,77.9,-0.2241,0.0749,0.299,1034.9813,0.170898,-403.076787,-403.068779,-403.067834,-403.108597,32.965,-1881.2343314601,-1893.984686831,-1905.245963345,-1744.946906768 -gdb_63824,CC1(O)CC2C3OC3C12,3.12468,1.52763,1.35769,0.658,73.84,-0.2484,0.0707,0.3191,1007.612,0.15811,-422.961959,-422.954037,-422.953093,-422.993755,32.202,-1821.449666503,-1833.3654349041,-1844.0343429221,-1691.8910208181 -gdb_63825,CC1(O)CN2C3CC3C12,3.16178,1.48019,1.32427,2.2525,77.75,-0.2125,0.0667,0.2792,1043.3631,0.170719,-403.069912,-403.061861,-403.060917,-403.101791,32.822,-1876.920207085,-1889.643579569,-1900.905483592,-1740.676080514 -gdb_63826,CC1(C)CC2C=CCC12,2.82199,1.433,1.27785,0.1112,89.73,-0.2312,0.0278,0.259,1135.505,0.206793,-351.167164,-351.158627,-351.157683,-351.199778,34.728,-2222.8841165461,-2237.9694329061,-2251.010324944,-2067.608897023 -gdb_63827,CC1(C)CC2N=COC12,3.03556,1.4883,1.30826,1.7162,77.76,-0.2413,0.0199,0.2612,1059.1192,0.171702,-403.161981,-403.153762,-403.152818,-403.194756,32.078,-1934.6943332061,-1947.312284178,-1958.574188201,-1799.012454699 -gdb_63828,CC1(C)OC2C=CCC12,2.9663,1.46396,1.31761,1.7546,82.32,-0.2364,0.0138,0.2501,1083.9904,0.182772,-387.097918,-387.089569,-387.088624,-387.130369,33.326,-2043.098395483,-2056.523950538,-2068.378223057,-1900.835830093 -gdb_63829,CC1(O)CC2C=CCC12,2.85548,1.45648,1.29822,1.2041,82.69,-0.234,0.0252,0.2592,1082.4782,0.183087,-387.096011,-387.087729,-387.086785,-387.128343,33.645,-2041.90173582,-2055.3693339781,-2067.224234006,-1899.564496859 -gdb_63830,CC1(O)CC2N=COC12,3.06128,1.51666,1.33831,1.7468,70.67,-0.2454,0.0168,0.2622,1004.7155,0.147885,-439.089026,-439.081034,-439.08009,-439.121608,31.026,-1752.581181262,-1763.5638437801,-1773.639755793,-1629.893131618 -gdb_63831,CC1(C)CC2CC(=O)C12,2.58211,1.48015,1.19506,2.8029,82.55,-0.2354,-0.0197,0.2157,1135.421,0.181116,-387.093787,-387.084904,-387.08396,-387.127322,34.604,-2040.5061558041,-2053.5966210531,-2065.451521081,-1898.9238101701 -gdb_63832,CC1(C)CC2CC(=O)N12,2.62104,1.58756,1.24261,3.5327,79.23,-0.2347,-0.0005,0.2342,1085.9715,0.170132,-403.152657,-403.144048,-403.143103,-403.18547,33.561,-1928.8434392901,-1941.2166617521,-1952.477938266,-1793.1854061251 -gdb_63833,CC1(C)CC2NC(=O)C12,2.68975,1.49521,1.21334,3.6129,78.98,-0.2418,0.0279,0.2697,1102.6333,0.170767,-403.165572,-403.156939,-403.155995,-403.198479,33.694,-1936.947718025,-1949.3058802711,-1960.567784294,-1801.3486707061 -gdb_63834,CC1(C)CC2OC(=N)C12,2.75026,1.47465,1.22085,2.6996,79.89,-0.2572,0.0256,0.2828,1106.1002,0.170533,-403.142957,-403.134411,-403.133467,-403.175826,33.388,-1922.7566019901,-1935.1693575191,-1946.431261542,-1787.133709329 -gdb_63835,CC1(C)CC2OC(=O)C12,2.77069,1.4812,1.22595,4.1889,74.67,-0.2689,0.0083,0.2772,1083.6125,0.158575,-423.047577,-423.039197,-423.038253,-423.080349,32.336,-1875.1757320651,-1886.8041013441,-1897.473009362,-1746.2295351641 -gdb_63836,CC1(C)CN2CC(=O)C12,2.6554,1.48168,1.19611,2.0559,78.96,-0.2312,-0.0302,0.201,1116.799,0.169515,-403.125899,-403.117141,-403.116197,-403.159253,33.638,-1912.052553468,-1924.3322770891,-1935.594181112,-1776.734002672 -gdb_63837,CC1(C)OC2CC(=O)C12,2.74958,1.48729,1.23153,1.9666,75.62,-0.2451,-0.0284,0.2167,1084.1957,0.156911,-423.022961,-423.014298,-423.013354,-423.056036,33.267,-1859.7289705211,-1871.179754753,-1881.848662771,-1730.972908847 -gdb_63838,CC1(O)CC2CC(=O)C12,2.62118,1.49707,1.20197,3.083,75.33,-0.2396,-0.0231,0.2165,1088.4646,0.157103,-423.020581,-423.011845,-423.010901,-423.054212,33.652,-1858.2354991011,-1869.640475176,-1880.309383194,-1729.8283324311 -gdb_63839,CC1(O)CC2NC(=O)C12,2.73069,1.51204,1.22067,3.973,71.83,-0.2461,0.0249,0.271,1055.6342,0.146871,-439.092335,-439.083898,-439.082954,-439.12515,32.684,-1754.657608543,-1765.361029556,-1775.436941569,-1632.115768496 -gdb_63840,CC1(O)CC2OC(=N)C12,2.81746,1.48221,1.21765,1.5146,72.84,-0.2565,0.0218,0.2783,1061.7714,0.146815,-439.070712,-439.062429,-439.061485,-439.103419,32.249,-1741.0889814361,-1751.8890388351,-1761.964950848,-1618.479370417 -gdb_63841,CC1(O)CC2OC(=O)C12,2.8106,1.4988,1.2348,4.1326,67.59,-0.2704,0.0051,0.2755,1036.0368,0.134634,-458.974077,-458.965884,-458.96494,-459.006769,31.334,-1692.7205877161,-1702.6885681811,-1712.1714841891,-1576.839128195 -gdb_63842,CC1(O)CN2CC(=O)C12,2.68338,1.49846,1.21129,2.9633,71.82,-0.2313,-0.0334,0.1979,1067.3831,0.145438,-439.051407,-439.042796,-439.041852,-439.084792,32.705,-1728.974920191,-1739.5691546381,-1749.645066651,-1606.790760274 -gdb_63843,CC1(C)CC2CC(C1)O2,2.75945,1.39777,1.38403,1.6005,83.93,-0.2354,0.0797,0.3151,1111.77,0.207349,-388.290587,-388.282233,-388.281289,-388.322969,34.35,-2163.6573070901,-2178.8568300881,-2191.897722126,-2007.9804818071 -gdb_63844,CC1(C)CC2CC(C2)C1,2.66671,1.36631,1.36142,0.0497,91.16,-0.2707,0.0762,0.3468,1161.5352,0.23189,-352.363117,-352.3546,-352.353656,-352.396111,35.474,-2345.503767709,-2362.3787397371,-2376.605623785,-2177.0960398341 -gdb_63845,CC1(C)CC2CC(C2)O1,2.75239,1.45226,1.43151,1.235,84.63,-0.2324,0.079,0.3114,1093.4721,0.206854,-388.289517,-388.281061,-388.280117,-388.322313,34.656,-2162.9858724601,-2178.1213895401,-2191.162281578,-2007.5688359031 -gdb_63846,CC1(C)CN2CC(C2)O1,2.812,1.48232,1.46346,0.2142,81.15,-0.2094,0.076,0.2854,1060.002,0.195144,-404.315588,-404.307272,-404.306328,-404.348027,33.862,-2030.741488255,-2045.0756763421,-2057.523572375,-1881.477804952 -gdb_63847,CC1(C)OC2CC(C2)O1,2.85141,1.54046,1.49698,1.0307,77.91,-0.2318,0.088,0.3197,1029.989,0.181885,-424.21625,-424.207823,-424.206879,-424.249157,33.749,-1980.6769377081,-1994.0529195521,-2005.90781958,-1838.4444927501 -gdb_63848,CC1(O)CC2CC(C1)O2,2.84021,1.40387,1.39489,2.6232,77,-0.2377,0.0739,0.3115,1065.1891,0.183555,-424.219147,-424.211036,-424.210092,-424.251192,33.301,-1982.4948312811,-1996.0691059691,-2007.924005997,-1839.721473565 -gdb_63849,CC1(O)CC2CC(C2)C1,2.79249,1.40214,1.39529,1.2696,84.41,-0.2537,0.0688,0.3226,1102.7721,0.20783,-388.296572,-388.288351,-388.287407,-388.328505,34.568,-2167.4129484551,-2182.69593015,-2195.736822188,-2011.454371631 -gdb_63850,CC1(C)CC2CC12C#C,2.21495,1.58111,1.25522,0.7081,89.89,-0.2291,0.0403,0.2695,1132.674,0.180559,-349.905902,-349.896638,-349.895694,-349.938999,36.784,-2059.2824801021,-2072.1344919311,-2083.989391959,-1917.6813091981 -gdb_63851,CC1(C)CC2CC12C#N,2.21869,1.59336,1.26325,4.2427,83.98,-0.2667,0.02,0.2867,1106.6162,0.170502,-366.01415,-366.005266,-366.004322,-366.047104,34.531,-1978.60490299,-1990.8061879861,-2002.068092009,-1843.2913722661 -gdb_63852,CC1(C)CC2NC12C#C,2.26597,1.57436,1.26369,1.2653,86.84,-0.2221,0.0312,0.2533,1112.3741,0.169078,-365.945878,-365.936724,-365.93578,-365.97894,36.018,-1935.763608542,-1947.7954661081,-1959.057370131,-1800.5178487901 -gdb_63853,CC1(C)CC2NC12C#N,2.27175,1.58367,1.27086,3.3833,81.06,-0.2512,0.0102,0.2614,1087.1592,0.158853,-382.051751,-382.04296,-382.042016,-382.084672,33.853,-1853.5956975551,-1864.9661606351,-1875.635068653,-1724.6388330011 -gdb_63854,CC1(C)CC2OC12C#C,2.28335,1.58393,1.2719,1.864,82.55,-0.2425,0.02,0.2626,1094.1301,0.156162,-385.827799,-385.818728,-385.817784,-385.860853,35.298,-1873.9389118261,-1885.1342998951,-1895.803207913,-1745.4256961351 -gdb_63855,CC1(C)CC2OC12C#N,2.2896,1.59209,1.27911,4.2548,76.87,-0.276,-0.0023,0.2736,1069.4004,0.14589,-401.931979,-401.923254,-401.92231,-401.964898,33.206,-1790.7086281021,-1801.2319540321,-1811.307866045,-1668.4880726631 -gdb_63856,CC1(C)CN2CC12C#C,2.23894,1.61165,1.26705,1.7377,86.04,-0.2305,0.02,0.2505,1107.9556,0.168904,-365.941103,-365.931966,-365.931022,-365.974157,35.821,-1932.767253067,-1944.809778286,-1956.071682309,-1797.516473243 -gdb_63857,CC1(C)CN2CC12C#N,2.24253,1.62455,1.27524,4.5505,80.17,-0.2574,-0.0011,0.2563,1082.3978,0.158633,-382.046893,-382.038101,-382.037157,-382.07982,33.716,-1850.547258833,-1861.917094404,-1872.586002422,-1721.594159333 -gdb_63858,CC1(C)NC2CC12C#N,2.28058,1.59334,1.27087,3.3984,80.74,-0.2344,0.017,0.2515,1083.0356,0.158858,-382.051185,-382.0424,-382.041455,-382.084055,34.034,-1853.240527461,-1864.614755595,-1875.283036104,-1724.251659948 -gdb_63859,CC1(C)OC2CC12C#C,2.3452,1.57487,1.26345,0.8656,82.53,-0.2304,0.0336,0.264,1091.7642,0.156081,-385.827696,-385.818587,-385.817643,-385.860748,35.527,-1873.8742783991,-1885.045821126,-1895.714729144,-1745.35980769 -gdb_63860,CC1(C)OC2CC12C#N,2.35118,1.58588,1.2713,2.8778,76.93,-0.2586,0.0119,0.2706,1065.7917,0.145904,-401.934535,-401.925808,-401.924864,-401.96742,33.324,-1792.312541106,-1802.8346120181,-1812.910524031,-1670.070650361 -gdb_63861,CC1(N)CC2NC12C#N,2.31327,1.59265,1.27274,4.3667,77.81,-0.248,0.0115,0.2595,1064.8067,0.147849,-398.095233,-398.086541,-398.085597,-398.128056,33.52,-1732.276872549,-1742.8202787671,-1752.89619078,-1609.63588608 -gdb_63862,CC1(N)CC2OC12C#N,2.33131,1.59994,1.2802,5.1934,73.66,-0.2537,-0.0021,0.2516,1047.5983,0.134823,-417.975088,-417.966442,-417.965498,-418.007935,32.915,-1669.1557422391,-1678.839461127,-1688.322377135,-1553.267380119 -gdb_63863,CC1(N)CN2CC12C#N,2.28712,1.63383,1.27632,5.1342,76.93,-0.2444,0,0.2444,1060.1555,0.147619,-398.090563,-398.081881,-398.080937,-398.12338,33.38,-1729.346405519,-1739.896086827,-1749.97199884,-1606.701653996 -gdb_63864,CC1(O)CC2CC12C#C,2.27274,1.60147,1.26675,1.9158,83.2,-0.2273,0.0427,0.27,1090.7939,0.156646,-385.831085,-385.822005,-385.821061,-385.86408,35.743,-1876.0009064,-1887.190646888,-1897.859554906,-1747.450667678 -gdb_63865,CC1(O)CC2CC12C#N,2.24609,1.6343,1.28443,3.8676,77.18,-0.2704,0.0142,0.2846,1059.7456,0.146668,-401.942152,-401.933487,-401.932543,-401.974995,33.399,-1797.0922771591,-1807.6532536291,-1817.729165642,-1674.824031036 -gdb_63866,CC1(O)CC2NC12C#C,2.29849,1.60881,1.28242,1.2583,79.96,-0.2261,0.0252,0.2512,1065.8796,0.145317,-401.873696,-401.864736,-401.863792,-401.906685,34.899,-1754.135521055,-1764.51138237,-1774.587294383,-1631.958891246 -gdb_63867,CC1(O)CC2NC12C#N,2.30792,1.61187,1.28707,2.7207,74.23,-0.254,0.0058,0.2598,1042.8485,0.135179,-417.978942,-417.970409,-417.969464,-418.011704,32.653,-1671.5741619251,-1681.32878933,-1690.811077829,-1555.6324615401 -gdb_63868,CC1(O)CC2OC12C#C,2.32135,1.61362,1.28917,1.063,75.67,-0.2442,0.0154,0.2596,1048.4486,0.132439,-421.755023,-421.746154,-421.74521,-421.788004,34.159,-1691.9380839931,-1701.4824958831,-1710.965411891,-1576.4939982451 -gdb_63869,CC1(O)CC2OC12C#N,2.33065,1.61582,1.29346,3.4023,70.07,-0.2733,-0.0053,0.268,1025.9712,0.122193,-437.858586,-437.850114,-437.84917,-437.89135,32.019,-1608.3206272161,-1617.2249799261,-1626.114899929,-1499.1177459821 -gdb_63870,CC1(O)CN2CC12C#C,2.29832,1.63321,1.27782,2.8298,79.46,-0.2286,0.0221,0.2506,1066.3918,0.144953,-401.86511,-401.856155,-401.85521,-401.898042,34.8,-1748.747728781,-1759.126727641,-1769.202012145,-1626.535330959 -gdb_63871,CC1(O)CN2CC12C#N,2.27214,1.66319,1.29465,4.5603,73.47,-0.2616,-0.0052,0.2563,1036.9458,0.134854,-417.973513,-417.964976,-417.964032,-418.006262,32.549,-1668.1674155641,-1677.919532933,-1687.402448941,-1552.217557562 -gdb_63872,CC1(C)CC2CC12C=O,2.46543,1.4069,1.20258,3.0458,83.79,-0.2407,-0.0224,0.2183,1154.9064,0.180977,-387.084445,-387.075296,-387.074352,-387.117728,35.363,-2034.6439667261,-2047.5675145811,-2059.422414609,-1892.9034888241 -gdb_63873,CC1(C)CC2NC12C=O,2.5466,1.40583,1.21798,2.6869,80.98,-0.2384,-0.034,0.2044,1131.0924,0.16962,-403.126175,-403.117204,-403.11626,-403.159228,34.51,-1912.225745952,-1924.3718101561,-1935.633714179,-1776.7183149471 -gdb_63874,CC1(C)CC2OC12C=O,2.13252,1.69844,1.28851,2.5534,76.68,-0.256,-0.039,0.217,1073.3158,0.156472,-423.007438,-422.998474,-422.99753,-423.040646,34.01,-1849.9881483141,-1861.2500523371,-1871.918960355,-1721.315545337 -gdb_63875,CC1(C)CN2CC12C=O,2.08328,1.73621,1.28839,2.6526,79.82,-0.245,-0.0301,0.2149,1086.022,0.169249,-403.12051,-403.111507,-403.110563,-403.153653,34.503,-1908.6709074671,-1920.7968913831,-1932.058795406,-1773.2199522721 -gdb_63876,CC1(C)OC2CC12C=O,2.60059,1.41134,1.21207,2.1168,76.85,-0.2455,-0.0294,0.216,1112.6007,0.156386,-423.006607,-422.997629,-422.996685,-423.039776,34.156,-1849.466688335,-1860.7198072321,-1871.38871525,-1720.769612507 -gdb_63877,CC1(O)CC2CC12C=O,2.51479,1.44032,1.21868,4.1632,76.87,-0.2361,-0.0191,0.2171,1106.6064,0.157004,-423.0127,-423.003689,-423.002745,-423.045934,34.393,-1853.2901006721,-1864.522511772,-1875.19141979,-1724.6338129291 -gdb_63878,CC1(O)CC2NC12C=O,2.59772,1.43593,1.23292,3.3585,73.95,-0.2399,-0.0314,0.2085,1083.4375,0.145685,-439.053689,-439.044845,-439.0439,-439.08673,33.543,-1730.4068957291,-1740.854920579,-1750.930205083,-1608.0068727161 -gdb_63879,CC1(O)CC2OC12C=O,2.56875,1.44615,1.23461,4.6295,69.74,-0.2489,-0.0379,0.211,1071.0286,0.132394,-458.928843,-458.919939,-458.918995,-458.962201,33.057,-1664.33584561,-1673.857667176,-1683.340583184,-1548.872307083 -gdb_63880,CC1(O)CN2CC12C=O,2.55665,1.46385,1.23024,5.0271,73.04,-0.2416,-0.0354,0.2062,1082.6794,0.145088,-439.043931,-439.034984,-439.03404,-439.077203,33.606,-1724.283662907,-1734.66705433,-1744.742966343,-1602.028594473 -gdb_63881,CC1(C)CC2CC1C2=O,2.61573,1.58128,1.32608,2.9004,81.73,-0.2316,-0.0005,0.2311,1069.3804,0.183,-387.105188,-387.096853,-387.095909,-387.137419,33.608,-2047.6603859131,-2061.0947260941,-2072.949626122,-1905.2597685431 -gdb_63882,CC1(C)CC2NC1C2=O,2.61542,1.61776,1.33681,3.4917,78.03,-0.2408,-0.0088,0.232,1045.0034,0.171327,-403.141147,-403.132889,-403.131945,-403.173346,32.996,-1921.6208107,-1934.214288821,-1945.476192844,-1785.577487009 -gdb_63883,CC1(C)CC2OC1C2=O,2.69535,1.58465,1.33078,2.6348,74.58,-0.2488,-0.0138,0.235,1036.2439,0.158558,-423.023131,-423.014903,-423.013959,-423.055424,32.353,-1859.835647051,-1871.5593976981,-1882.228305716,-1730.5888733391 -gdb_63884,CC1(C)OC2CC1C2=O,2.74333,1.62662,1.35697,2.6372,75.09,-0.2258,-0.0166,0.2092,1020.3686,0.158081,-423.023137,-423.014841,-423.013897,-423.055455,32.667,-1859.8394121051,-1871.52049214,-1882.189400158,-1730.608326118 -gdb_63885,CC1(O)CC2CC1C2=O,2.67848,1.59106,1.34124,2.8691,74.82,-0.2371,-0.0037,0.2334,1022.8542,0.159139,-423.034967,-423.026827,-423.025883,-423.067099,32.545,-1867.2628435751,-1879.0418150141,-1889.710723032,-1737.9150409141 -gdb_63886,CC1(O)CC2NC1C2=O,2.68131,1.62893,1.35331,3.8254,71.07,-0.2465,-0.013,0.2334,998.3491,0.147536,-439.071249,-439.063172,-439.062228,-439.103396,31.885,-1741.4259537691,-1752.355278022,-1762.431190035,-1618.4649377101 -gdb_63887,CC1(O)CC2OC1C2=O,2.75102,1.59692,1.34404,3.3076,67.67,-0.2542,-0.0173,0.2369,991.2009,0.134483,-458.947642,-458.939553,-458.938609,-458.979885,31.405,-1676.1323873011,-1686.1656287021,-1695.64854471,-1559.969176239 -gdb_63888,CC1(C)CC2CC1C=C2,2.65426,1.65523,1.48278,0.1516,88.4,-0.2305,0.0225,0.253,1044.6448,0.208108,-351.172726,-351.164742,-351.163798,-351.204282,33.962,-2226.3743216041,-2241.8066504411,-2254.847542479,-2070.435197559 -gdb_63889,CC1(C)CC2OC1C=C2,2.73597,1.69966,1.50908,1.5674,80.87,-0.2429,0.0111,0.254,1000.2787,0.183914,-387.096126,-387.088318,-387.087374,-387.127627,32.58,-2041.9738993551,-2055.7389367791,-2067.593836807,-1899.1152004151 -gdb_63890,CC1(C)OC2CC1C=C2,2.74057,1.73858,1.54569,1.3237,81.51,-0.233,0.0098,0.2428,988.2788,0.183601,-387.097527,-387.089663,-387.088718,-387.129071,32.822,-2042.8530394641,-2056.582936384,-2068.437208903,-1900.021323411 -gdb_63891,CC1(C)OC2OC1C=C2,2.82602,1.79081,1.57732,1.6304,73.9,-0.2414,-0.0008,0.2406,943.2821,0.159381,-423.024522,-423.016876,-423.015932,-423.055922,31.39,-1860.70851207,-1872.797472955,-1883.466380973,-1730.901372821 -gdb_63892,CC1(O)CC2CC1C=C2,2.71439,1.67822,1.50795,1.399,81.31,-0.2331,0.0191,0.2522,996.4339,0.184294,-387.103265,-387.095484,-387.09454,-387.134682,32.901,-2046.4536861061,-2060.235666273,-2072.090566301,-1903.54227641 -gdb_63893,CC1(O)CC2OC1C=C2,2.80516,1.7142,1.52977,2.8476,73.75,-0.2455,0.0074,0.2529,955.16,0.159774,-423.021856,-423.014159,-423.013215,-423.053341,31.681,-1859.0355730761,-1871.0925310021,-1881.76143902,-1729.281772092 -gdb_63894,CC1(C)CC2CC2C1=O,2.36593,1.62769,1.33219,2.9365,81.65,-0.2323,-0.0097,0.2226,1083.2694,0.18263,-387.121027,-387.112266,-387.111322,-387.153974,34.384,-2057.5995009641,-2070.7665223111,-2082.621422339,-1915.6481800381 -gdb_63895,CC1(C)CC2CN2C1=O,2.4677,1.65092,1.34278,3.6308,77.98,-0.2429,-0.0049,0.238,1056.5271,0.170934,-403.166535,-403.157899,-403.156955,-403.199533,33.364,-1937.5520091921,-1949.9082889111,-1961.170192934,-1802.0100651921 -gdb_63896,CC1(C)CC2NC2C1=O,2.38046,1.66688,1.35582,3.2432,78.31,-0.2291,-0.0178,0.2113,1053.1023,0.171193,-403.160502,-403.151903,-403.150959,-403.193215,33.608,-1933.766247395,-1946.1457449471,-1957.40764897,-1798.0454633301 -gdb_63897,CC1(C)CC2OC2C1=O,2.38873,1.69221,1.36997,2.8199,74.38,-0.2392,-0.0308,0.2084,1029.4786,0.158384,-423.043072,-423.034564,-423.03362,-423.075762,32.832,-1872.3488040201,-1883.8968521471,-1894.565760165,-1743.3511513811 -gdb_63898,CC1(C)CN2CC2C1=O,2.40011,1.64997,1.35103,2.1245,78.3,-0.2381,-0.0226,0.2154,1056.0466,0.170805,-403.15403,-403.145392,-403.144448,-403.186889,33.493,-1929.705009147,-1942.0600338481,-1953.321937871,-1794.075841396 -gdb_63899,CC1(C)OC2CC2C1=O,2.40142,1.70409,1.37781,1.91,75.19,-0.2394,-0.021,0.2185,1030.5939,0.157622,-423.042789,-423.034096,-423.033152,-423.075882,33.347,-1872.1712189731,-1883.603177935,-1894.272085953,-1743.426452461 -gdb_63900,CC1(O)CC2CC2C1=O,2.42549,1.65722,1.35248,2.9026,74.81,-0.2432,-0.0229,0.2203,1033.0535,0.159239,-423.049825,-423.041497,-423.040553,-423.082286,32.924,-1876.5863722971,-1888.2473720441,-1898.916280062,-1747.445020097 -gdb_63901,CC1(O)CC2CN2C1=O,2.52041,1.68281,1.34832,2.8899,71.33,-0.2414,-0.0163,0.2251,1013.8563,0.147249,-439.092044,-439.08368,-439.082736,-439.124892,32.163,-1754.4750034241,-1765.2242325941,-1775.300144607,-1631.953871174 -gdb_63902,CC1(O)CC2NC2C1=O,2.43836,1.69747,1.37828,3.2479,71.37,-0.2406,-0.0307,0.2099,1002.5539,0.147668,-439.089153,-439.080948,-439.080004,-439.121473,32.213,-1752.6608749051,-1763.509878006,-1773.585790019,-1629.808417903 -gdb_63903,CC1(O)CC2OC2C1=O,2.44444,1.72422,1.39338,1.8892,67.45,-0.2495,-0.0438,0.2057,979.1226,0.134837,-458.971026,-458.962906,-458.961961,-459.003329,31.452,-1690.8060577571,-1700.819846379,-1710.302134878,-1574.6804972351 -gdb_63904,CC1(O)CN2CC2C1=O,2.45852,1.68111,1.36937,2.2666,71.6,-0.2483,-0.0363,0.2119,1007.3293,0.147184,-439.081175,-439.072893,-439.071948,-439.113722,32.163,-1747.654608103,-1758.455293011,-1768.530577515,-1624.944595644 -gdb_63905,CC1(C)CC2CC2C=C1,2.88369,1.33884,1.21582,0.263,90.79,-0.228,0.0242,0.2521,1179.5603,0.206878,-351.164713,-351.15601,-351.155066,-351.197291,35.52,-2221.346091987,-2236.3272418531,-2249.368133891,-2066.0482821401 -gdb_63906,CC1(C)CC2NC2C=C1,2.90726,1.34944,1.22108,1.4919,87.2,-0.2331,0.0161,0.2492,1155.6934,0.195503,-367.205216,-367.196645,-367.195701,-367.237749,34.697,-2098.1579176701,-2112.3327184711,-2124.780614504,-1949.2092438851 -gdb_63907,CC1(C)CC2OC2C=C1,2.90988,1.35795,1.22726,2.053,82.89,-0.2443,0.0032,0.2475,1134.2656,0.182721,-387.088748,-387.080249,-387.079304,-387.121358,33.958,-2037.3441379531,-2050.6755666581,-2062.529839177,-1895.181346494 -gdb_63908,CC1(C)CN2CC2C=C1,2.92787,1.38261,1.2523,1.1437,87.64,-0.2146,0.0163,0.2308,1139.4491,0.194937,-367.198799,-367.190197,-367.189253,-367.2313,34.656,-2094.131192417,-2108.2865404391,-2120.734436472,-1945.162438344 -gdb_63909,CC1(C)OC2CC2C=C1,2.90526,1.43773,1.29762,1.1196,84.26,-0.2305,0.0163,0.2468,1105.0846,0.182085,-387.087794,-387.079223,-387.078279,-387.120334,34.421,-2036.745494367,-2050.031742424,-2061.886642452,-1894.538777278 -gdb_63910,CC1(O)CC2CC2C=C1,2.99396,1.35873,1.21818,1.5607,83.43,-0.2375,0.0108,0.2484,1133.397,0.183106,-387.093494,-387.084905,-387.083961,-387.126146,34.53,-2040.3222956671,-2053.597248562,-2065.45214859,-1898.185859586 -gdb_63911,CC1(O)CC2NC2C=C1,3.00275,1.37957,1.23333,1.1645,80.21,-0.2383,0.0015,0.2398,1106.7248,0.171543,-403.13309,-403.124593,-403.123649,-403.165704,33.786,-1916.564970687,-1929.008474157,-1940.27037818,-1780.782063231 -gdb_63912,CC1(O)CC2OC2C=C1,3.00507,1.38686,1.23902,2.185,76.01,-0.2487,-0.0109,0.2378,1085.8272,0.158793,-423.016206,-423.007811,-423.006867,-423.048848,33.009,-1855.4901472261,-1867.1091038701,-1877.778011888,-1726.4623741551 -gdb_63913,CC1(O)CN2CC2C=C1,2.87537,1.43175,1.29042,1.3515,80.58,-0.2224,0.0033,0.2258,1076.8176,0.171496,-403.128099,-403.11979,-403.118846,-403.160271,33.542,-1913.433073268,-1925.99454843,-1937.256452453,-1777.372806834 -gdb_63914,CC1(C)CC2CC3C1N23,2.89459,1.52656,1.49725,1.6441,83.67,-0.2289,0.0828,0.3117,1041.5229,0.196061,-367.190911,-367.182932,-367.181988,-367.222689,32.92,-2089.1814014251,-2103.7276875541,-2116.175583587,-1939.7589583451 -gdb_63915,CC1(C)CC2CC3C2C13,2.82461,1.50943,1.48707,0.2598,87.6,-0.2476,0.0875,0.335,1064.6426,0.207564,-351.144986,-351.136947,-351.136002,-351.176728,33.781,-2208.9672219441,-2224.3650377861,-2237.405302315,-2053.1448145731 -gdb_63916,CC1(C)CC2CN3C2C13,2.86312,1.53375,1.51523,1.7848,83.84,-0.2221,0.0805,0.3026,1036.3186,0.19584,-367.181061,-367.173099,-367.172155,-367.212773,32.992,-2083.0004377751,-2097.5573915571,-2110.00528759,-1933.5365791011 -gdb_63917,CC1(C)CC2OC3C2C13,2.90001,1.57055,1.53119,1.629,80.15,-0.2226,0.0859,0.3086,1008.5423,0.183209,-387.064063,-387.056263,-387.055319,-387.095659,32.379,-2021.854078288,-2035.6241357841,-2047.479035812,-1879.0549927031 -gdb_63918,CC1(C)OC2CC3C2C13,2.93725,1.58825,1.54293,1.4595,80.83,-0.2338,0.0872,0.321,1006.6955,0.183071,-387.073368,-387.065453,-387.064509,-387.105094,32.602,-2027.6930495331,-2041.390943494,-2053.245843522,-1884.975540118 -gdb_63919,CC1(C)OC2CN3C2C13,2.9775,1.61044,1.5706,0.8003,77.06,-0.229,0.078,0.3071,979.8125,0.171318,-403.107356,-403.099527,-403.098583,-403.139044,31.806,-1900.416654081,-1913.2793335631,-1924.541237586,-1764.0526732911 -gdb_63920,CC1(O)CC2CC3C1N23,2.9669,1.53893,1.5155,2.8884,76.66,-0.2324,0.0733,0.3057,994.473,0.172117,-403.118132,-403.110355,-403.109411,-403.149752,31.91,-1907.1786910651,-1920.0740010151,-1931.335905038,-1770.772039663 -gdb_63921,CC1(O)CC2CC3C2C13,2.8941,1.51909,1.50301,1.1386,80.51,-0.2501,0.0809,0.3309,1018.4081,0.183663,-387.073333,-387.065469,-387.064525,-387.104988,32.78,-2027.671086718,-2041.400983638,-2053.255883666,-1884.909024164 -gdb_63922,CC1(O)CC2CN3C2C13,2.93394,1.54493,1.53443,2.456,76.86,-0.2265,0.0735,0.3,989.816,0.171819,-403.108662,-403.10084,-403.099896,-403.140328,32.037,-1901.236180835,-1914.10325288,-1925.365156903,-1764.858394847 -gdb_63923,CC1(O)CC2OC3C2C13,2.96963,1.58163,1.54693,0.7639,73.1,-0.2294,0.0788,0.3083,962.5087,0.159376,-422.991958,-422.984333,-422.983389,-423.023483,31.349,-1840.2743089941,-1852.376447568,-1863.045355586,-1710.54560837 -gdb_63924,CC1(C)CC2CC=CC12,2.98307,1.3877,1.20125,0.1193,90.46,-0.2319,0.0267,0.2587,1165.9151,0.206542,-351.1693,-351.160678,-351.159734,-351.201977,34.868,-2224.2244757701,-2239.2564538651,-2252.297345903,-2068.9887893141 -gdb_63925,CC1(C)CC2OC=NC12,3.09614,1.45943,1.27363,1.5167,78.05,-0.2418,0.0187,0.2606,1071.896,0.171551,-403.162174,-403.153961,-403.153017,-403.194713,32.173,-1934.8154424431,-1947.437158469,-1958.699062492,-1798.985471812 -gdb_63926,CC1(C)OC2CC=CC12,3.05734,1.45177,1.27651,1.4309,83.35,-0.24,0.019,0.259,1097.8553,0.182607,-387.100781,-387.092404,-387.09146,-387.133238,33.378,-2044.89495375,-2058.302938553,-2070.157838581,-1902.636153414 -gdb_63927,CC1(O)CC2CC=CC12,3.05219,1.39777,1.20971,1.2871,83.2,-0.2349,0.0246,0.2595,1118.5188,0.182791,-387.09725,-387.088839,-387.087895,-387.129856,33.799,-2042.679219471,-2056.065868968,-2067.920768996,-1900.513917976 -gdb_63928,CC1(O)CC2OC=NC12,3.16881,1.47222,1.28339,2.1124,70.97,-0.2453,0.0164,0.2617,1024.5514,0.147835,-439.089485,-439.081527,-439.080583,-439.121851,31.065,-1752.8692078931,-1763.8732057171,-1773.94911773,-1630.0456163051 -gdb_63929,CC1(O)CN2CC=CC12,3.12963,1.42472,1.24106,2.2684,79.92,-0.2076,0.0181,0.2257,1085.4323,0.171055,-403.131428,-403.123127,-403.122183,-403.164049,32.84,-1915.5220507291,-1928.088545963,-1939.350449986,-1779.743535836 -gdb_63930,CC1(C)CC2CCC12C,2.26712,1.50673,1.35635,0.1264,91.88,-0.254,0.0778,0.3318,1168.0059,0.228326,-352.344501,-352.334926,-352.333982,-352.377931,38.498,-2333.822060165,-2350.0331276711,-2364.260011719,-2165.687926214 -gdb_63931,CC1(C)CC2CCC12O,2.31416,1.5369,1.38544,1.2323,84.81,-0.2356,0.0711,0.3066,1117.7566,0.204659,-388.273843,-388.264464,-388.26352,-388.307336,37.376,-2153.1502963941,-2167.7066226671,-2180.747514705,-1998.1706336101 -gdb_63932,CC1(C)CC2COC12C,2.29188,1.58727,1.41723,1.5555,84.84,-0.2366,0.0775,0.3141,1106.3676,0.204469,-388.274367,-388.265021,-388.264077,-388.307635,36.875,-2153.47911111,-2168.0561451801,-2181.097037218,-1998.3582588011 -gdb_63933,CC1(C)CC2OCC12C,2.25961,1.56634,1.36886,1.8797,84.57,-0.2366,0.069,0.3056,1120.3729,0.204544,-388.266935,-388.257561,-388.256617,-388.300784,36.739,-2148.815464222,-2163.3749280401,-2176.415820078,-1994.0591946421 -gdb_63934,CC1(C)CC2OCC12O,2.32667,1.59037,1.40104,0.8289,77.76,-0.242,0.0595,0.3014,1068.9728,0.18081,-424.195421,-424.186324,-424.18538,-424.228824,35.622,-1967.6065527471,-1980.5621035611,-1992.4170035891,-1825.685352253 -gdb_63935,CC1(C)OC2CCC12C,2.26204,1.60787,1.39109,1.6386,84.86,-0.2342,0.0761,0.3103,1114.3512,0.20419,-388.276165,-388.266722,-388.265778,-388.309726,37.127,-2154.607372292,-2169.123537989,-2182.164430027,-1999.67038012 -gdb_63936,CC1(C)OC2CCC12O,2.31382,1.64475,1.42228,2.1768,77.91,-0.2361,0.0629,0.299,1062.0069,0.18041,-424.20425,-424.19504,-424.194096,-424.237517,36.063,-1973.1468297081,-1986.031472005,-1997.886372033,-1831.1402879901 -gdb_63937,CC1(C)OC2COC12C,2.32052,1.66697,1.44701,1.4354,77.91,-0.2408,0.0678,0.3086,1056.6668,0.180167,-424.203757,-424.194563,-424.193619,-424.236891,35.594,-1972.8374677711,-1985.7321502121,-1997.58705024,-1830.747467356 -gdb_63938,CC1(O)CC2CCC12C,2.31535,1.53431,1.37364,1.2209,84.99,-0.2458,0.0709,0.3168,1119.6516,0.204524,-388.274197,-388.264792,-388.263847,-388.307525,37.483,-2153.3724345801,-2167.912445619,-2180.952710148,-1998.289232811 -gdb_63939,CC1(O)CC2CCC12O,2.37438,1.56024,1.4023,2.4437,77.73,-0.2301,0.0622,0.2922,1069.7606,0.181236,-424.207094,-424.198032,-424.197088,-424.24028,35.97,-1974.9314653041,-1987.908978933,-1999.763878961,-1832.8740953571 -gdb_63940,CC1(O)CC2COC12C,2.32688,1.62139,1.43909,1.8798,77.96,-0.2399,0.0728,0.3127,1057.3558,0.180446,-424.203391,-424.194129,-424.193185,-424.236709,35.987,-1972.6077994771,-1985.459811306,-1997.3147113341,-1830.6332607181 -gdb_63941,CC1(O)CC2OCC12C,2.2705,1.63708,1.40372,1.6024,77.81,-0.2399,0.066,0.3059,1062.8636,0.180628,-424.19697,-424.187777,-424.186833,-424.230457,35.792,-1968.5785641881,-1981.473874138,-1993.328774166,-1826.7100744501 -gdb_63942,CC1(O)CC2OCC12O,2.39394,1.59868,1.41461,1.8312,70.45,-0.2456,0.0494,0.2949,1023.514,0.156813,-460.125473,-460.116428,-460.115484,-460.159036,34.685,-1787.3803203661,-1798.5907686511,-1809.259676669,-1658.6744594121 -gdb_63943,CC1(C)CC2CC1CO2,2.62544,1.59319,1.44805,1.5731,83.65,-0.235,0.0787,0.3137,1060.5944,0.208067,-388.310165,-388.302074,-388.30113,-388.342031,33.794,-2175.942678292,-2191.3072361571,-2204.348128195,-2019.9420583651 -gdb_63944,CC1(C)CC2CCC1C2,2.53121,1.56467,1.42326,0.0743,90.53,-0.2806,0.0755,0.3561,1109.5413,0.232304,-352.389348,-352.381043,-352.380099,-352.421334,35.212,-2361.963956288,-2378.9719602241,-2393.198844272,-2192.9236993411 -gdb_63945,CC1(C)CC2CCC1O2,2.62754,1.59225,1.4393,1.3972,83.24,-0.2484,0.0759,0.3243,1068.1395,0.208247,-388.317694,-388.309521,-388.308577,-388.349751,33.841,-2180.6671935531,-2195.9802956801,-2209.021187718,-2024.7864278451 -gdb_63946,CC1(C)CC2COC1C2,2.61542,1.62462,1.46032,1.525,83.68,-0.2356,0.0785,0.3141,1055.6615,0.20785,-388.313263,-388.305054,-388.30411,-388.345241,33.944,-2177.8867011741,-2193.1772129771,-2206.218105015,-2021.9563622551 -gdb_63947,CC1(C)CC2COC1O2,2.70948,1.66158,1.48434,1.6789,76.21,-0.25,0.0812,0.3312,1012.3005,0.184044,-424.244694,-424.236726,-424.235782,-424.276577,32.34,-1998.5258037041,-2012.1898121791,-2024.044712207,-1855.65078953 -gdb_63948,CC1(C)CC2OCC1O2,2.7273,1.62441,1.46623,1.7737,76.2,-0.2496,0.0819,0.3314,1018.719,0.184187,-424.242204,-424.234303,-424.233359,-424.274047,32.241,-1996.9633062941,-2010.6693578721,-2022.5242579001,-1854.0631917601 -gdb_63949,CC1(C)OC2CC1CO2,2.71748,1.67737,1.51584,2.3553,76.47,-0.2453,0.0827,0.328,1001.0829,0.183935,-424.244565,-424.236674,-424.23573,-424.276324,32.417,-1998.4448550431,-2012.157181711,-2024.012081739,-1855.492029753 -gdb_63950,CC1(C)OC2CCC1C2,2.61519,1.64168,1.48607,1.4003,83.8,-0.2332,0.0799,0.3131,1050.4651,0.207728,-388.317973,-388.309777,-388.308833,-388.349912,34.141,-2180.842268564,-2196.140937984,-2209.181830022,-2024.887456794 -gdb_63951,CC1(C)OC2CCC1O2,2.71693,1.67488,1.50635,1.6212,76.38,-0.2455,0.0827,0.3282,1008.4252,0.183781,-424.250744,-424.242735,-424.241791,-424.282654,32.606,-2002.3222331541,-2015.96051376,-2027.815413788,-1859.464161723 -gdb_63952,CC1(C)OC2COC1C2,2.69472,1.70512,1.52414,1.1986,76.93,-0.2394,0.0857,0.3251,998.0911,0.183437,-424.239083,-424.231029,-424.230085,-424.271002,32.751,-1995.0048507051,-2008.614893406,-2020.469793434,-1852.152426855 -gdb_63953,CC1(O)CC2CC1CO2,2.69957,1.60481,1.46132,1.4059,76.72,-0.2376,0.0721,0.3097,1014.7916,0.184147,-424.240925,-424.233,-424.232055,-424.272714,32.813,-1996.1607222831,-2009.8517136451,-2021.705986164,-1853.226722263 -gdb_63954,CC1(O)CC2CCC1C2,2.5997,1.57794,1.43766,1.2504,83.57,-0.2554,0.0722,0.3276,1063.2737,0.208453,-388.320245,-388.312121,-388.311177,-388.352139,34.199,-2182.267969012,-2197.61181908,-2210.652711118,-2026.284919337 -gdb_63955,CC1(O)CC2CCC1O2,2.68766,1.60527,1.45835,2.6392,76.21,-0.246,0.07,0.316,1022.0433,0.184234,-424.243813,-424.2358,-424.234856,-424.275774,32.886,-1997.9729682751,-2011.6087388451,-2023.463638873,-1855.146899803 -gdb_63956,CC1(O)CC2COC1C2,2.67901,1.64432,1.47947,1.9385,76.75,-0.2396,0.0747,0.3143,1008.2328,0.184043,-424.243281,-424.235267,-424.234323,-424.275122,32.908,-1997.6391334871,-2011.2742765481,-2023.129176576,-1854.7377639351 -gdb_63957,CC1(O)CC2COC1O2,2.77964,1.67589,1.49588,1.4805,69.23,-0.2437,0.0704,0.3142,967.62,0.160071,-460.171282,-460.163478,-460.162534,-460.203074,31.346,-1816.1258801471,-1828.1150671011,-1838.783975119,-1686.3087007541 -gdb_63958,CC1(O)CC2OCC1O2,2.79239,1.63811,1.48681,2.3948,69.24,-0.2521,0.0695,0.3216,972.6912,0.160095,-460.168093,-460.160322,-460.159378,-460.199895,31.32,-1814.1247539461,-1826.1346486971,-1836.8035567151,-1684.313849643 -gdb_63959,CC1(C)CC2CCC2=C1,3.35451,1.16911,1.1201,0.417,92.89,-0.2215,0.024,0.2455,1253.271,0.206196,-351.149752,-351.140987,-351.140043,-351.182525,35.428,-2211.957929838,-2226.9001741461,-2239.941066184,-2056.7824842461 -gdb_63960,CC1(C)CC2COC2=N1,3.48082,1.24817,1.18898,3.4301,79.82,-0.2458,0.0194,0.2652,1146.2376,0.17114,-403.136734,-403.128442,-403.127498,-403.169061,32.837,-1918.8516134831,-1931.4237562981,-1942.685660321,-1782.8886109441 -gdb_63961,CC1(C)CC2OCC2=C1,3.4743,1.18453,1.13853,1.5711,84.97,-0.236,0.0063,0.2423,1198.5534,0.182347,-387.062592,-387.054084,-387.05314,-387.095165,33.793,-2020.931012549,-2034.2567936731,-2046.111693701,-1878.7450032571 -gdb_63962,CC1(C)OC2CCC2=C1,3.43076,1.24253,1.20203,1.2735,85.91,-0.2257,0.011,0.2366,1170.8338,0.181771,-387.074992,-387.066382,-387.065438,-387.107732,34.181,-2028.7121241491,-2041.973899355,-2053.828799383,-1886.63090886 -gdb_63963,CC1(O)CC2CCC2=C1,3.48542,1.18259,1.12316,1.4019,85.75,-0.2284,0.0121,0.2405,1205.2468,0.182283,-387.078213,-387.069542,-387.068598,-387.111025,34.493,-2030.7333306381,-2043.956827795,-2055.811727823,-1888.697295997 -gdb_63964,CC1(O)CC2OCC2=C1,3.618,1.20071,1.14251,2.3255,77.92,-0.2412,-0.0045,0.2367,1149.906,0.158483,-422.990501,-422.982144,-422.9812,-423.02303,32.787,-1839.3600283811,-1851.0028303671,-1861.671738385,-1710.261346793 -gdb_63965,CC1(C)CC2CCC2C1,2.85038,1.28139,1.26666,0.1509,90.97,-0.2787,0.0751,0.3538,1202.6558,0.230877,-352.369216,-352.360422,-352.359478,-352.4018,36.258,-2349.3309451,-2366.0320971351,-2380.258981183,-2180.665938535 -gdb_63966,CC1(C)CC2CCC2O1,2.95515,1.33458,1.31353,1.298,84.32,-0.2358,0.0762,0.312,1144.5744,0.206333,-388.30073,-388.292002,-388.291058,-388.333569,35.077,-2170.0221308771,-2184.9869655091,-2198.027857547,-2014.6320772071 -gdb_63967,CC1(C)CC2COC2C1,2.94044,1.33024,1.31152,1.658,83.99,-0.2425,0.0787,0.3212,1138.3257,0.206859,-388.296775,-388.288187,-388.287243,-388.329275,34.624,-2167.5403327821,-2182.5930186741,-2195.633910712,-2011.9375535611 -gdb_63968,CC1(C)CC2OCC2O1,3.04272,1.38129,1.37295,0.9701,77.44,-0.2466,0.0818,0.3285,1079.1083,0.182477,-424.226037,-424.217628,-424.216684,-424.258509,33.358,-1986.8183682911,-2000.2056452971,-2012.060545325,-1844.3129569181 -gdb_63969,CC1(C)OC2CCC2O1,3.08063,1.38233,1.36729,0.8264,77.63,-0.2447,0.0768,0.3215,1087.853,0.18164,-424.233194,-424.224487,-424.223543,-424.266461,33.901,-1991.3094502041,-2004.509729528,-2016.364629556,-1849.302908486 -gdb_63970,CC1(O)CC2CCC2C1,2.89557,1.29148,1.27508,1.2491,83.77,-0.2554,0.0748,0.3301,1152.1353,0.206815,-388.298567,-388.289895,-388.288951,-388.3312,35.333,-2168.66482891,-2183.664804046,-2196.705696084,-2013.145508386 -gdb_63971,CC1(O)CC2COC2C1,2.9872,1.34431,1.32081,0.3379,76.83,-0.243,0.0768,0.3198,1087.3764,0.18329,-424.22563,-424.217321,-424.216377,-424.257902,33.451,-1986.5629721281,-2000.0130000341,-2011.8679000621,-1843.932058955 -gdb_63972,CC1(C)CC2CCC=C12,3.05303,1.26275,1.12692,0.3543,92.64,-0.2202,0.0254,0.2456,1234.7305,0.206298,-351.1524,-351.143558,-351.142614,-351.185248,35.384,-2213.61957367,-2228.5134997851,-2241.554391823,-2058.4911912531 -gdb_63973,CC1(C)CC2OCC=C12,3.2061,1.29584,1.14666,1.6205,85.4,-0.2248,0.0093,0.2341,1175.3328,0.182238,-387.068655,-387.060038,-387.059094,-387.101351,33.845,-2024.735599616,-2037.9929822591,-2049.847882287,-1882.6267739311 -gdb_63974,CC1(C)OC2CCC=C12,3.18819,1.30142,1.17831,1.3769,85.08,-0.2332,0.0093,0.2425,1171.5448,0.182055,-387.074552,-387.065869,-387.064924,-387.107336,34.087,-2028.436020189,-2041.651987238,-2053.506259757,-1886.382415296 -gdb_63975,CC1(O)CC2CCC=C12,3.15442,1.2716,1.12784,1.5988,85.45,-0.2265,0.0156,0.242,1189.584,0.182451,-387.077029,-387.068402,-387.067457,-387.109772,34.312,-2029.990359982,-2043.241467535,-2055.095740054,-1887.91102722 -gdb_63976,CC1(O)CC2OCC=C12,3.31668,1.30574,1.15086,2.1266,78.3,-0.2282,0.0003,0.2285,1128.6939,0.158332,-422.993546,-422.985148,-422.984203,-423.026121,32.77,-1841.270793286,-1852.887867403,-1863.556147912,-1712.2009771121 -gdb_63977,CC1(O)CN2CCN=C12,3.24936,1.33098,1.18668,1.6275,77.15,-0.2189,0.0165,0.2354,1120.1704,0.159924,-419.190104,-419.181677,-419.180733,-419.222777,32.275,-1803.7375974691,-1815.3358463161,-1826.004754334,-1674.369087011 -gdb_63978,CC1(C)CC2CCCC12,2.80319,1.29419,1.16567,0.0759,91.73,-0.2687,0.0771,0.3458,1239.3707,0.230678,-352.37101,-352.36205,-352.361106,-352.404492,36.29,-2350.4566962461,-2367.0536817871,-2381.280565835,-2182.3551927631 -gdb_63979,CC1(C)CC2CCOC12,2.84677,1.4279,1.23815,1.3775,84.51,-0.2367,0.0766,0.3133,1147.8212,0.206705,-388.298886,-388.290137,-388.289193,-388.331766,34.797,-2168.865004281,-2183.8166612241,-2196.857553262,-2013.5006784801 -gdb_63980,CC1(C)CC2COCC12,2.83464,1.41356,1.2517,1.4195,84.52,-0.2475,0.0795,0.3271,1142.791,0.207009,-388.295973,-388.287391,-388.286447,-388.328848,34.453,-2167.0370705641,-2182.0935215101,-2195.134413548,-2011.6696072181 -gdb_63981,CC1(C)CC2OCCC12,2.85151,1.38775,1.22504,1.4772,84.08,-0.2402,0.074,0.3142,1155.1702,0.206798,-388.296936,-388.288302,-388.287358,-388.329683,34.729,-2167.6413617311,-2182.6651822091,-2195.706074247,-2012.193577233 -gdb_63982,CC1(C)CC2OCOC12,2.96,1.44245,1.25966,1.3367,77.09,-0.2485,0.0754,0.3238,1098.0972,0.182743,-424.223589,-424.215071,-424.214127,-424.256396,33.215,-1985.2822262591,-1998.6011047841,-2010.4560048121,-1842.9870304011 -gdb_63983,CC1(C)OC2CCCC12,2.84515,1.43266,1.26595,1.5509,84.51,-0.2383,0.0802,0.3185,1141.0745,0.206647,-388.308539,-388.299852,-388.298908,-388.341182,34.918,-2174.922348658,-2189.912911159,-2202.953803197,-2019.409303224 -gdb_63984,CC1(C)OC2CCOC12,2.94144,1.48338,1.29804,0.7313,77.61,-0.2432,0.0836,0.3268,1086.7332,0.182597,-424.230507,-424.221931,-424.220987,-424.263245,33.433,-1989.6233335211,-2002.905816524,-2014.760716552,-1847.284839542 -gdb_63985,CC1(C)OC2COCC12,2.93439,1.46798,1.31408,2.0559,77.63,-0.2443,0.0837,0.328,1081.1899,0.182944,-424.227668,-424.219338,-424.218394,-424.260055,33.04,-1987.8418354701,-2001.278685687,-2013.133585715,-1845.2830858321 -gdb_63986,CC1(O)CC2CCCC12,2.82825,1.32028,1.18861,1.2264,84.54,-0.2477,0.0763,0.324,1180.9057,0.20685,-388.299788,-388.291062,-388.290118,-388.332819,35.293,-2169.431017399,-2184.397107049,-2197.437999087,-2014.161445457 -gdb_63987,CC1(O)CC2CCOC12,2.89701,1.43947,1.24956,2.2166,77.33,-0.2405,0.0726,0.3131,1099.6712,0.182775,-424.226008,-424.217441,-424.216496,-424.258823,33.809,-1986.80017053,-2000.088301114,-2011.942573633,-1844.5099947441 -gdb_63988,CC1(O)CC2COCC12,2.86538,1.43305,1.2715,1.0928,77.38,-0.2445,0.0775,0.322,1090.1708,0.183306,-424.224064,-424.215734,-424.21479,-424.256671,33.372,-1985.5802930341,-1999.017143251,-2010.872043279,-1843.1595953761 -gdb_63989,CC1(O)CC2OCCC12,2.90397,1.39895,1.23567,1.7732,77.02,-0.2399,0.0687,0.3085,1106.4932,0.182969,-424.22486,-424.216445,-424.215501,-424.257569,33.672,-1986.079790198,-1999.46330215,-2011.318202178,-1843.7230984581 -gdb_63990,CC1(O)CC2OCOC12,3.01517,1.45437,1.27142,2.0897,69.99,-0.2493,0.0655,0.3148,1050.065,0.158821,-460.150488,-460.142162,-460.141217,-460.183202,32.213,-1803.0774580011,-1814.739085257,-1825.407365766,-1673.838841906 -gdb_63991,CC1(CC=C(C1)C#C)C,3.49959,0.99849,0.94174,0.772,94.3,-0.2236,-0.0139,0.2096,1362.7985,0.181046,-349.952498,-349.943136,-349.942191,-349.986119,36.616,-2088.521889466,-2101.3124054131,-2113.166677932,-1947.249533278 -gdb_63992,CC1(CC=C(C1)C#N)C,3.51691,0.99728,0.94215,4.6159,87.54,-0.259,-0.0385,0.2205,1334.9493,0.171022,-366.058645,-366.049682,-366.048738,-366.09208,34.378,-2006.5259159451,-2018.6776277301,-2029.939531753,-1871.5142170501 -gdb_63993,CC1(C)CN=C(N1)C#N,3.56307,1.06406,1.00132,5.2101,79.29,-0.2451,-0.0456,0.1996,1250.2435,0.147734,-398.162392,-398.153552,-398.152607,-398.195709,33.225,-1774.41974948,-1784.870284366,-1794.94556887,-1652.0887524571 -gdb_63994,CC1(CN=C(O1)C#C)C,3.49942,1.09656,1.02603,1.7773,81.52,-0.2438,-0.026,0.2177,1244.4401,0.14558,-401.943235,-401.934141,-401.933197,-401.977307,34.012,-1797.7718694061,-1808.0636445151,-1818.139556528,-1676.274831844 -gdb_63995,CC1(CN=C(O1)C#N)C,3.51146,1.09654,1.02736,5.3546,75.42,-0.2718,-0.0522,0.2195,1218.0789,0.135143,-418.043824,-418.035071,-418.034127,-418.077628,32.09,-1712.288200863,-1721.9047762881,-1731.3876922961,-1597.000364856 -gdb_63996,CC1(O)CC=C(C1)C#C,3.58955,1.00147,0.94092,1.6589,87.11,-0.226,-0.0165,0.2095,1316.9245,0.157311,-385.879848,-385.870696,-385.869752,-385.913436,35.528,-1906.600127767,-1917.744687607,-1928.413595625,-1778.422001882 -gdb_63997,CC1(O)CC=C(C1)C#N,3.60853,1.00017,0.9412,5.166,80.43,-0.2617,-0.0412,0.2204,1289.2933,0.147167,-401.985678,-401.976912,-401.975967,-402.019089,33.328,-1824.4052338931,-1834.9028319541,-1844.978116458,-1702.493412882 -gdb_63998,CC1(CC(=CN1)C=O)C,3.28218,1.03725,0.95494,5.4148,86.98,-0.2061,-0.0264,0.1796,1321.4891,0.170353,-403.188913,-403.179758,-403.178814,-403.222589,34.86,-1951.5944055941,-1963.6250081421,-1974.886912165,-1816.4779126961 -gdb_63999,CC1(CC=C(C1)C=O)C,3.12253,1.03895,0.94577,3.4095,87.13,-0.2467,-0.0526,0.1941,1346.7,0.181384,-387.131639,-387.122405,-387.121461,-387.165466,35.196,-2064.2586264721,-2077.1288360621,-2088.98373609,-1922.8595134661 -gdb_64000,CC1(C)CN=C(N1)C=O,3.1238,1.12929,1.01599,2.7937,78.64,-0.2314,-0.0666,0.1648,1250.9726,0.158555,-419.241745,-419.232702,-419.231758,-419.275344,33.9,-1836.142789738,-1847.3544930411,-1858.0234010591,-1707.3553526141 -gdb_64001,CC1(CN=C(O1)C=O)C,3.10734,1.15088,1.0334,3.4652,74.83,-0.2611,-0.0698,0.1914,1227.3234,0.145897,-439.120918,-439.111914,-439.11097,-439.155142,32.792,-1772.5936982901,-1782.9413217001,-1793.0172337131,-1650.936018424 -gdb_64002,CC1(O)CC=C(C1)C=O,3.19385,1.04293,0.94526,4.2803,80.11,-0.2487,-0.0549,0.1938,1300.619,0.157636,-423.058852,-423.049839,-423.048895,-423.092631,34.101,-1882.2508960401,-1893.4820521221,-1904.15096014,-1753.9366007021 -gdb_64003,CC1(C)CC=C2CCC12,2.61078,1.48488,1.23094,0.3866,91.6,-0.2207,0.0253,0.2461,1157.1818,0.206335,-351.148562,-351.139901,-351.138957,-351.181106,35.296,-2211.2111941281,-2226.2186993721,-2239.25959141,-2055.8920489751 -gdb_64004,CC1(C)CC=C2COC12,2.63126,1.57157,1.28352,1.3936,83.87,-0.2347,0.0068,0.2415,1090.6361,0.182308,-387.063328,-387.054823,-387.053879,-387.095773,33.774,-2021.3928591731,-2034.7205228241,-2046.575422852,-1879.1265287291 -gdb_64005,CC1(C)CN=C2OCC12,2.7524,1.52571,1.27864,3.7649,78.4,-0.246,0.0194,0.2654,1074.4336,0.171446,-403.131691,-403.123465,-403.122521,-403.163865,32.627,-1915.687085596,-1928.3006440051,-1939.562548028,-1779.62807418 -gdb_64006,CC1(O)CC=C2CCC12,2.65389,1.50483,1.23985,1.2768,84.5,-0.2235,0.0223,0.2458,1109.4422,0.18255,-387.07654,-387.068091,-387.067147,-387.108936,34.245,-2029.6835080811,-2043.046312236,-2054.901212264,-1887.386429696 -gdb_64007,CC1(O)CC=C2COC12,2.67334,1.59418,1.29508,2.2494,76.75,-0.2382,0.0035,0.2418,1042.814,0.158504,-422.990757,-422.982441,-422.981497,-423.023072,32.747,-1839.520670685,-1851.18920054,-1861.858108558,-1710.287702171 -gdb_64008,CC1(O)CN=C2NCC12,2.74964,1.54922,1.28456,2.5364,75.81,-0.2268,0.0253,0.2521,1045.4766,0.160191,-419.183531,-419.175365,-419.174421,-419.215652,32.526,-1799.6129808121,-1811.3750095081,-1822.043917526,-1669.898085386 -gdb_64009,CC1(O)CN=C2OCC12,2.7925,1.54703,1.28937,3.3386,71.39,-0.2491,0.0164,0.2655,1026.4279,0.147632,-439.058519,-439.050498,-439.049554,-439.090562,31.571,-1733.437764199,-1744.4022289561,-1754.478140969,-1610.411487204 -gdb_64010,CC1(CC(=O)C=CN1)C,2.61085,1.41425,1.15344,5.2715,82.96,-0.2126,-0.0242,0.1884,1146.4505,0.171287,-403.198783,-403.189989,-403.189045,-403.231592,34.634,-1957.7879194241,-1970.0450527211,-1981.306956744,-1822.127376223 -gdb_64011,CC1(CC=CC(=O)C1)C,2.51024,1.40709,1.13558,3.6465,84.76,-0.2343,-0.0466,0.1877,1175.5548,0.182243,-387.140616,-387.131715,-387.130771,-387.173627,34.937,-2069.8917747651,-2082.9709448521,-2094.82584488,-1927.9806144151 -gdb_64012,CC1(CC=CC(=O)N1)C,2.52297,1.45253,1.16105,4.2931,81.37,-0.2368,-0.03,0.2068,1145.2716,0.171441,-403.209093,-403.200348,-403.199404,-403.241927,34.364,-1964.2575372141,-1976.5454184521,-1987.807322475,-1828.6126817381 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-gdb_64393,CC1(O)CCOC1C#C,2.26283,1.56118,1.16782,1.0414,76.69,-0.2461,0.0276,0.2737,1120.3146,0.157196,-422.994245,-422.984844,-422.9839,-423.028557,35.329,-1841.709422077,-1852.6971046671,-1863.366012685,-1713.7295890361 -gdb_64394,CC1(O)CCOC1C#N,2.22449,1.63985,1.21661,3.6184,71.37,-0.2723,0.018,0.2903,1072.7615,0.146695,-439.101971,-439.092936,-439.091992,-439.13573,33.459,-1760.7042852671,-1771.032455898,-1781.108367911,-1638.754813716 -gdb_64395,CC1(O)COCC1C#C,2.22641,1.53152,1.13676,1.9151,76.65,-0.248,0.0472,0.2952,1136.5307,0.157593,-422.993592,-422.984393,-422.983449,-423.027582,35.137,-1841.2996587,-1852.4140981081,-1863.083006126,-1713.117767761 -gdb_64396,CC1(O)COCC1C#N,2.2256,1.55331,1.14868,3.4014,71.53,-0.2669,0.0269,0.2938,1106.5916,0.147289,-439.101496,-439.092635,-439.091691,-439.13538,33.077,-1760.4062184921,-1770.843575689,-1780.9194877021,-1638.535185566 -gdb_64397,CC1(C)CCCC1C=O,2.10831,1.42059,1.08905,2.8784,85.54,-0.2433,-0.0188,0.2245,1244.0632,0.205189,-388.32398,-388.314318,-388.313374,-388.359817,36.688,-2184.6117151271,-2198.9904563531,-2212.031348391,-2031.1029334391 -gdb_64398,CC1(CCCN1C=O)C,2.16863,1.49832,1.1224,4.2701,82.91,-0.2339,0.0329,0.2668,1200.3503,0.194543,-404.400302,-404.390929,-404.389985,-404.434208,35.687,-2083.9002856811,-2097.5711967551,-2110.019092788,-1935.5571580811 -gdb_64399,CC1(C)CCOC1C=O,2.23386,1.60352,1.26289,3.0386,77.82,-0.236,-0.0262,0.2098,1110.3083,0.181092,-424.244358,-424.234921,-424.233977,-424.278379,35.183,-1998.31496068,-2011.0571584341,-2022.912058462,-1856.781560748 -gdb_64400,CC1(C)COCC1C=O,2.186,1.46171,1.12533,1.6485,78.5,-0.2531,-0.0285,0.2246,1177.9974,0.181297,-424.243909,-424.234433,-424.233488,-424.278576,35.116,-1998.033209139,-2010.7509340421,-2022.6052065611,-1856.905180021 -gdb_64401,CC1(C)OCCC1C=O,2.21778,1.43085,1.11931,1.8497,79.01,-0.2508,-0.0268,0.224,1188.5905,0.180821,-424.251152,-424.241601,-424.240657,-424.2866,35.395,-2002.5782568261,-2015.248918554,-2027.103818582,-1861.9403122371 -gdb_64402,CC1(C)OCOC1C=O,2.37202,1.60628,1.28845,3.085,71.3,-0.2462,-0.0314,0.2149,1065.62,0.156735,-460.173364,-460.16405,-460.163106,-460.207557,33.784,-1817.4323538851,-1828.474002249,-1839.142910267,-1689.121823601 -gdb_64403,CC1(O)CCCC1C=O,2.18792,1.4591,1.10299,3.4988,78.74,-0.2468,-0.0201,0.2267,1189.0572,0.181334,-424.253824,-424.244418,-424.243474,-424.288311,35.657,-2004.2549608741,-2017.016611407,-2028.871511435,-1863.0139801361 -gdb_64404,CC1(O)CCOC1C=O,2.22734,1.56853,1.15638,3.657,71.34,-0.2469,-0.0311,0.2158,1116.4573,0.157004,-460.173935,-460.164702,-460.163758,-460.208148,34.267,-1817.790661524,-1828.883138117,-1839.552046135,-1689.49268142 -gdb_64405,CC1(O)COCC1C=O,2.11474,1.55982,1.17524,1.5794,71.6,-0.2459,-0.0284,0.2176,1116.3721,0.157355,-460.171638,-460.162358,-460.161414,-460.206272,34.045,-1816.3492733511,-1827.412257021,-1838.081165039,-1688.3154745361 -gdb_64406,CC1(C)CCCC2CC12,2.24135,1.57248,1.24052,0.1775,91.3,-0.2603,0.078,0.3383,1185.3405,0.230852,-352.370178,-352.361177,-352.360233,-352.40299,36.975,-2349.9346087581,-2366.5058664301,-2380.732750478,-2181.412674245 -gdb_64407,CC1(C)CCCC2OC12,2.33404,1.59268,1.2744,1.706,84.28,-0.2559,0.0782,0.3341,1134.5881,0.206625,-388.30199,-388.293135,-388.292191,-388.334797,35.478,-2170.8127922171,-2185.6979332061,-2198.738825244,-2015.4026582591 -gdb_64408,CC1(C)CCCN2CC12,2.30797,1.5939,1.2633,1.4024,88.08,-0.2134,0.0772,0.2905,1153.0737,0.218982,-368.40319,-368.394315,-368.393371,-368.435957,36.086,-2222.0457645221,-2237.8069080751,-2251.440796118,-2059.8729660711 -gdb_64409,CC1(C)CCOC2CC12,2.34755,1.58755,1.26669,1.3759,84.63,-0.2371,0.08,0.3171,1132.3835,0.206507,-388.287817,-388.279066,-388.278121,-388.320426,35.539,-2161.9191071601,-2176.8695090851,-2189.909773614,-2006.3847264201 -gdb_64410,CC1(C)COCC2CC12,2.29056,1.64564,1.28871,1.2226,84.36,-0.2438,0.0761,0.3199,1122.2979,0.206846,-388.289108,-388.280346,-388.279401,-388.321718,35.367,-2162.729221279,-2177.6727206051,-2190.712985134,-2007.195468048 -gdb_64411,CC1(C)COCC2CN12,2.32451,1.71795,1.33701,1.2469,81.34,-0.2173,0.077,0.2943,1080.2793,0.194727,-404.324491,-404.315834,-404.31489,-404.357024,34.651,-2036.3282008821,-2050.4484084,-2062.896304433,-1887.1235034251 -gdb_64412,CC1(C)COCC2NC12,2.34792,1.66072,1.30859,1.9591,81.21,-0.2409,0.0681,0.309,1094.4005,0.195472,-404.334715,-404.326042,-404.325098,-404.367308,34.595,-2042.7438528981,-2056.854020272,-2069.301916305,-1893.576805981 -gdb_64413,CC1(C)COCC2OC12,2.38649,1.66635,1.32286,1.0563,77.41,-0.2509,0.0798,0.3307,1072.6712,0.182509,-424.219285,-424.210641,-424.209697,-424.251929,33.933,-1982.5814275231,-1995.821239914,-2007.6761399421,-1840.183947698 -gdb_64414,CC1(C)OCCC2CC12,2.33242,1.6449,1.30356,1.2456,84.68,-0.2415,0.0803,0.3218,1119.7671,0.206547,-388.294709,-388.285859,-388.284915,-388.327563,35.66,-2166.2438991881,-2181.132177722,-2194.17306976,-2010.863258153 -gdb_64415,CC1(C)OCCC2NC12,2.35852,1.66469,1.31214,2.4711,81.58,-0.2399,0.0698,0.3097,1097.124,0.195162,-404.337798,-404.329112,-404.328168,-404.370439,34.819,-2044.6784631451,-2058.780472902,-2071.228368935,-1895.54153666 -gdb_64416,CC1(C)OCCC2OC12,2.39472,1.67477,1.32707,2.2402,77.72,-0.2514,0.08,0.3314,1074.5331,0.182297,-424.222654,-424.214014,-424.21307,-424.25532,34.115,-1984.695505344,-1997.9378277711,-2009.792727799,-1842.311830717 -gdb_64417,CC1(C)OCCN2CC12,2.40318,1.66348,1.32553,0.5201,81.47,-0.2185,0.0852,0.3037,1089.3376,0.194664,-404.326985,-404.318256,-404.317312,-404.359806,34.761,-2037.893208328,-2051.9682351981,-2064.416131231,-1888.869233463 -gdb_64418,CC1(C)OCOC2CC12,2.44297,1.65913,1.33014,1.9162,77.59,-0.2482,0.0815,0.3297,1068.9324,0.182506,-424.218684,-424.210171,-424.209227,-424.25116,34.047,-1982.2042946141,-1995.526310684,-2007.381210712,-1839.701393277 -gdb_64419,CC1(O)CCCC2CC12,2.30285,1.61015,1.25807,1.1717,84.41,-0.2564,0.0708,0.3272,1134.3483,0.207131,-388.30084,-388.2921,-388.291156,-388.333381,35.843,-2170.091156867,-2185.048461391,-2198.089353429,-2014.514105515 -gdb_64420,CC1(O)CCCC2NC12,2.35767,1.62411,1.27805,0.3133,81.16,-0.2412,0.0738,0.315,1106.4201,0.195764,-404.346674,-404.338014,-404.33707,-404.379223,35.064,-2050.2482330291,-2064.36655802,-2076.814454053,-1901.0535757161 -gdb_64421,CC1(O)CCCC2OC12,2.39767,1.62998,1.29312,1.6094,77.38,-0.2597,0.0684,0.3281,1084.1817,0.182803,-424.231143,-424.222504,-424.221559,-424.263756,34.409,-1990.022429245,-2003.2653791811,-2015.1196517,-1847.605496641 -gdb_64422,CC1(O)CCCN2CC12,2.37313,1.63185,1.28158,2.6371,81.25,-0.2157,0.0649,0.2807,1102.2662,0.19518,-404.333427,-404.324805,-404.323861,-404.365906,34.985,-2041.935621306,-2056.0777916391,-2068.525687672,-1892.697038363 -gdb_64423,CC1(O)CCOC2CC12,2.41461,1.6235,1.28489,1.9671,77.7,-0.2374,0.0671,0.3045,1081.7108,0.182821,-424.217724,-424.209223,-424.208279,-424.2501,34.414,-1981.601885974,-1994.9314321521,-2006.78633218,-1839.036233737 -gdb_64424,CC1(O)COCC2CC12,2.36489,1.68387,1.30032,1.9465,77.2,-0.2448,0.0755,0.3203,1072.4951,0.18347,-424.220626,-424.212221,-424.211277,-424.252948,33.972,-1983.422917092,-1996.812704134,-2008.667604162,-1840.823379369 -gdb_64425,CC1(O)COCC2NC12,2.42428,1.69964,1.3219,2.1343,74.03,-0.2465,0.0663,0.3127,1044.3431,0.17216,-440.265637,-440.25736,-440.256416,-440.297899,33.129,-1863.0635533471,-1875.6444812881,-1886.906385311,-1726.803739051 -gdb_64426,CC1(O)COCC2OC12,2.46274,1.70463,1.33571,1.0235,70.25,-0.2554,0.0753,0.3306,1023.2211,0.159226,-460.148975,-460.140753,-460.139809,-460.181256,32.431,-1802.1280368841,-1813.854925076,-1824.523833094,-1672.617709392 -gdb_64427,CC1(CC=CCCO1)C,2.48418,1.44869,1.18607,0.9016,86.98,-0.2282,0.0173,0.2455,1184.0342,0.205693,-388.302874,-388.293618,-388.292674,-388.336098,36.703,-2171.367510173,-2186.0010200531,-2199.041912091,-2016.2190474681 -gdb_64428,CC1(CCCC=CC1)C,2.39922,1.38076,1.13002,0.2348,93.48,-0.2332,0.022,0.2552,1252.8244,0.230042,-352.379438,-352.369984,-352.36904,-352.412816,37.939,-2355.745342098,-2372.0323381931,-2386.259222241,-2187.5785776791 -gdb_64429,CC1(CCCN=CO1)C,2.52769,1.46133,1.19457,2.404,83.15,-0.2371,0.0205,0.2577,1159.5404,0.194463,-404.368237,-404.359088,-404.358144,-404.401712,35.528,-2063.7792095961,-2077.5906826861,-2090.038578719,-1915.1656256171 -gdb_64430,CC1(CCOC=NC1)C,2.55693,1.41848,1.17271,2.1824,82.71,-0.239,0.0154,0.2544,1166.8518,0.19476,-404.361485,-404.352341,-404.351396,-404.394941,35.363,-2059.5422688281,-2073.3568794631,-2085.804147987,-1910.9167621781 -gdb_64431,CC1(CN=COCO1)C,2.65272,1.49365,1.23863,1.588,75.64,-0.2446,0.0088,0.2534,1096.7496,0.170857,-440.291981,-440.283137,-440.282193,-440.325118,33.852,-1879.5946504431,-1891.8197807811,-1903.0816848041,-1743.883906522 -gdb_64432,CC1(CC=CCOC1)C,2.4699,1.43242,1.16149,1.2085,86.99,-0.2415,0.0165,0.258,1195.7135,0.205912,-388.29741,-388.288092,-388.287148,-388.331166,36.361,-2167.9388009971,-2182.5334053191,-2195.574297357,-2013.12417308 -gdb_64433,CC1(OCCN=CO1)C,2.6211,1.53699,1.26012,1.7914,76.29,-0.2409,0.0158,0.2568,1090.5482,0.17036,-440.296991,-440.288135,-440.28719,-440.330197,34.049,-1882.7384705331,-1894.956070763,-1906.217347277,-1747.071024733 -gdb_64434,CC1(O)CCCC=CC1,2.4793,1.43294,1.1495,1.6091,86.49,-0.2416,0.0098,0.2514,1194.7992,0.206717,-388.311313,-388.302192,-388.301248,-388.344439,36.568,-2176.663058624,-2191.381282219,-2204.422174257,-2021.453100037 -gdb_64435,CC1(O)CCOC=NC1,2.64651,1.4557,1.18013,1.8301,76.08,-0.2378,0.0194,0.2572,1120.0829,0.170842,-440.292295,-440.283222,-440.282278,-440.325898,34.411,-1879.7916882691,-1891.873119046,-1903.135023069,-1744.373363542 -gdb_64436,CC1(O)COCC=CC1,2.50299,1.44602,1.16659,0.2795,79.8,-0.2427,0.0157,0.2584,1148.2449,0.182207,-424.226157,-424.217062,-424.216118,-424.25965,35.286,-1986.8936693711,-1999.8504752031,-2011.705375231,-1845.028944687 -gdb_64437,CC1(CCCCC1=O)C,2.12068,1.60472,1.20587,2.8057,84.9,-0.2312,-0.0087,0.2225,1173.3588,0.206282,-388.341999,-388.332696,-388.331751,-388.375427,36.479,-2195.9187997981,-2210.5228167551,-2223.563081284,-2040.8983489291 -gdb_64438,CC1(CCCNC1=O)C,2.17664,1.6425,1.20498,3.5945,82.16,-0.234,0.0343,0.2683,1147.5567,0.195686,-404.410401,-404.401198,-404.400254,-404.443961,35.698,-2090.237499072,-2104.0150866761,-2116.462982709,-1941.6772533581 -gdb_64439,CC1(C)CCCOC1=N,2.15996,1.68689,1.23234,2.8905,82.92,-0.2542,0.0233,0.2774,1134.3392,0.195099,-404.379682,-404.370558,-404.369614,-404.41309,35.542,-2070.9610501011,-2084.7882109161,-2097.236106949,-1922.3054230191 -gdb_64440,CC1(CCCOC1=O)C,2.18179,1.67792,1.22673,4.1837,78.1,-0.255,0.0147,0.2697,1120.6525,0.182819,-424.281462,-424.272406,-424.271462,-424.315069,34.682,-2021.598054616,-2034.5793332991,-2046.434233327,-1879.8048659581 -gdb_64441,CC1(CCNCC1=O)C,2.17022,1.62111,1.21106,3.1398,81.72,-0.2207,-0.0114,0.2093,1146.5885,0.194748,-404.376812,-404.367548,-404.366604,-404.41034,35.87,-2069.160099271,-2082.8994088261,-2095.347304859,-1920.5797732691 -gdb_64442,CC1(CCOCC1=O)C,2.19971,1.62107,1.21289,2.7411,77.98,-0.2293,-0.0205,0.2089,1127.1336,0.181935,-424.254914,-424.245729,-424.244784,-424.288507,35.087,-2004.9389456841,-2017.839275706,-2029.693548225,-1863.1369719 -gdb_64443,CC1(COCCC1=O)C,2.17184,1.66342,1.24216,1.5253,78.18,-0.2392,-0.0163,0.2229,1113.5608,0.182304,-424.260417,-424.25133,-424.250385,-424.293737,34.902,-2008.3921277111,-2021.353953615,-2033.208226134,-1866.4188439701 -gdb_64444,CC1(C)COCOC1=N,2.21525,1.74523,1.27046,1.693,75.64,-0.264,0.0144,0.2784,1076.1778,0.171331,-440.304248,-440.295394,-440.29445,-440.337417,33.836,-1887.292303346,-1899.511158594,-1910.773062617,-1751.601639713 -gdb_64445,CC1(COCOC1=O)C,2.24168,1.73769,1.26799,3.2177,70.92,-0.2653,0.0047,0.27,1060.9528,0.159013,-460.205446,-460.196641,-460.195697,-460.238773,32.996,-1837.5640976231,-1848.925148068,-1859.594056086,-1708.710144545 -gdb_64446,CC1(C(=O)CCCN1)C,2.14954,1.65047,1.22517,3.1117,81.91,-0.2201,-0.0104,0.2096,1142.6601,0.194513,-404.380908,-404.371631,-404.370686,-404.414394,36.126,-2071.730376135,-2085.461528073,-2097.908796597,-1923.1236947551 -gdb_64447,CC1(C(=O)NCCN1)C,2.2021,1.6934,1.23793,3.604,79.19,-0.2259,0.0345,0.2604,1112.0329,0.184178,-420.450148,-420.441084,-420.440139,-420.483463,35.215,-1966.5749279511,-1979.550559053,-1991.404831572,-1824.238316499 -gdb_64448,CC1(C)NCCOC1=N,2.18595,1.73347,1.25354,3.0367,79.92,-0.2292,0.0249,0.2542,1104.1394,0.183572,-420.418849,-420.409817,-420.408872,-420.452284,35.045,-1946.9345237601,-1959.93023515,-1971.784507669,-1804.6732133881 -gdb_64449,CC1(C(=O)OCCN1)C,2.20812,1.72608,1.25997,4.2754,75.14,-0.2368,0.0145,0.2513,1086.1983,0.171304,-440.321289,-440.312365,-440.311421,-440.354665,34.17,-1897.985684215,-1910.1606138331,-1921.422517856,-1762.424914945 -gdb_64450,CC1(C(=O)CCCO1)C,2.14731,1.69443,1.24268,2.565,78.36,-0.2286,-0.0178,0.2108,1117.2064,0.181634,-424.262017,-424.252782,-424.251838,-424.295688,35.35,-2009.3961421111,-2022.2650966831,-2034.119996711,-1867.643114029 -gdb_64451,CC1(C(=O)NCCO1)C,2.19452,1.73876,1.26468,3.2138,75.56,-0.2342,0.0297,0.2639,1084.3427,0.171235,-440.33172,-440.322693,-440.321749,-440.365087,34.502,-1904.5312305941,-1916.641526785,-1927.903430808,-1768.9648137431 -gdb_64452,CC1(C)OCCOC1=N,2.18187,1.77145,1.27291,2.5086,76.47,-0.2506,0.0218,0.2724,1080.1434,0.170544,-440.300339,-440.29131,-440.290366,-440.334172,34.341,-1884.8393706651,-1896.948411838,-1908.210315861,-1749.5653730081 -gdb_64453,CC1(C(=O)OCCO1)C,2.19934,1.7717,1.28895,3.2876,71.57,-0.2515,0.009,0.2605,1058.4132,0.158396,-460.202752,-460.193883,-460.192939,-460.236125,33.417,-1835.8735883771,-1847.1944782461,-1857.8633862641,-1707.0485007131 -gdb_64454,CC1(C(=O)COCO1)C,2.22449,1.70984,1.25794,1.7071,70.94,-0.2367,-0.0313,0.2054,1070.1423,0.157634,-460.181888,-460.172877,-460.171933,-460.215743,33.691,-1822.7812406011,-1834.013024192,-1844.68193221,-1694.258612275 -gdb_64455,CC1(N)COCOC1=O,2.27532,1.76668,1.27388,2.534,67.86,-0.2443,0.0016,0.2459,1034.3406,0.148378,-476.251719,-476.243142,-476.242198,-476.28477,32.395,-1717.996650236,-1728.61159248,-1738.687504493,-1595.346878641 -gdb_64456,CC1(O)CCCCC1=O,2.17494,1.65845,1.22677,1.5302,78.17,-0.23,-0.0163,0.2137,1121.1915,0.182527,-424.271445,-424.262365,-424.261421,-424.304752,35.382,-2015.3122969631,-2028.2785154301,-2040.133415458,-1873.3308556051 -gdb_64457,CC1(O)CCCNC1=O,2.23184,1.68039,1.2287,3.2223,75.31,-0.2395,0.0251,0.2646,1096.9951,0.172342,-440.340582,-440.331782,-440.330838,-440.373844,34.216,-1910.0922153521,-1922.344956086,-1933.606860109,-1774.4599100561 -gdb_64458,CC1(O)CCCOC1=N,2.19643,1.69282,1.30282,3.2408,75.65,-0.2565,0.0206,0.2771,1073.1782,0.171602,-440.309977,-440.301243,-440.300299,-440.343102,34.073,-1890.8873024071,-1903.181458735,-1914.443362758,-1755.169028378 -gdb_64459,CC1(O)CCCOC1=O,2.20965,1.70459,1.30209,3.8267,70.73,-0.2626,0.0047,0.2673,1055.7243,0.159454,-460.210581,-460.201968,-460.201024,-460.243677,33.137,-1840.7863563381,-1852.2678885111,-1862.9367965291,-1711.787448681 -gdb_64460,CC1(O)CCNCC1=O,2.22927,1.67344,1.22597,1.84,74.91,-0.2199,-0.0192,0.2007,1096.8655,0.171254,-440.30556,-440.296599,-440.295655,-440.338859,34.638,-1888.1155951541,-1900.267306939,-1911.529210962,-1752.506507691 -gdb_64461,CC1(O)CCOCC1=O,2.26008,1.67597,1.2295,1.7359,71.27,-0.2297,-0.0279,0.2018,1076.5722,0.158471,-460.183534,-460.174682,-460.173737,-460.216823,33.817,-1823.8141204151,-1835.1456779371,-1845.8139584461,-1694.936321995 -gdb_64462,CC1(O)COCCC1=O,2.21488,1.64977,1.31646,3.0489,70.64,-0.2554,-0.0297,0.2257,1057.1962,0.158518,-460.183454,-460.174659,-460.173715,-460.216976,33.468,-1823.7639196951,-1835.13124523,-1845.800153248,-1695.032330872 -gdb_64463,CC1(O)COCOC1=N,2.25733,1.73778,1.33464,2.5441,68.42,-0.2637,0.013,0.2767,1021.218,0.147718,-476.230974,-476.222482,-476.221537,-476.264046,32.406,-1704.9789760311,-1715.64725654,-1725.722541044,-1582.3423821251 -gdb_64464,CC1(O)COCOC1=O,2.27112,1.74852,1.33115,3.2795,63.61,-0.2728,-0.0037,0.269,1004.9842,0.135537,-496.130851,-496.122463,-496.121519,-496.164017,31.473,-1654.4218309191,-1664.26681962,-1673.749735628,-1538.581786992 -gdb_64465,CC1(CCCCC=C1)C,2.38741,1.35199,1.10501,0.2887,94.26,-0.2347,0.0253,0.26,1277.4076,0.230196,-352.378212,-352.36872,-352.367775,-352.412061,37.876,-2354.9760160641,-2371.2391668171,-2385.465423356,-2187.1048083841 -gdb_64466,CC1(CCCOC=N1)C,2.5379,1.41168,1.16222,2.0516,83.91,-0.2356,0.0258,0.2614,1181.5298,0.194715,-404.364731,-404.355627,-404.354683,-404.398304,35.421,-2061.5791630421,-2075.4188740371,-2087.86677007,-1913.0270749451 -gdb_64467,CC1(CCOCC=C1)C,2.53718,1.33084,1.112,1.194,88.14,-0.2397,0.024,0.2636,1235.8234,0.206124,-388.295473,-388.286235,-388.285291,-388.329027,36.278,-2166.7233160641,-2181.368121106,-2194.409013144,-2011.7819313291 -gdb_64468,CC1(COCCC=C1)C,2.47611,1.40507,1.15089,0.9551,87.77,-0.2334,0.0217,0.2551,1210.2504,0.206447,-388.299393,-388.290236,-388.289291,-388.332644,36.18,-2169.1831513441,-2183.8787846151,-2196.919049144,-2014.0516313821 -gdb_64469,CC1(COCOC=N1)C,2.63222,1.48686,1.22539,1.3041,76.52,-0.2439,0.0158,0.2597,1107.1237,0.171233,-440.292579,-440.283861,-440.282917,-440.325612,33.543,-1879.9699008251,-1892.274097297,-1903.5360013201,-1744.193895968 -gdb_64470,CC1(C=CCCCO1)C,2.50483,1.37621,1.1402,1.089,88.55,-0.2369,0.0274,0.2644,1225.2126,0.205804,-388.301647,-388.292323,-388.291379,-388.335268,36.6,-2170.5975566301,-2185.188395898,-2198.229287936,-2015.698214998 -gdb_64471,CC1(C=CCOCO1)C,2.64507,1.38935,1.17064,2.0442,81.47,-0.2445,0.0192,0.2637,1167.656,0.181972,-424.226334,-424.217301,-424.216357,-424.259753,34.865,-1987.0047384641,-2000.000449854,-2011.855349882,-1845.093578114 -gdb_64472,CC1(O)CCCCC=C1,2.45507,1.43773,1.15486,1.0566,86.97,-0.2395,0.0094,0.2489,1199.8522,0.206564,-388.308546,-388.29934,-388.298396,-388.341678,36.829,-2174.926741221,-2189.591626551,-2202.632518589,-2019.720547688 -gdb_64473,CC1(O)CCOCC=C1,2.61214,1.36886,1.12644,1.7125,81.11,-0.2449,0.0062,0.251,1181.719,0.182281,-424.224645,-424.215535,-424.214591,-424.258267,35.301,-1985.9448757631,-1998.8922689601,-2010.747168988,-1844.16109974 -gdb_64474,CC1(O)COCCC=C1,2.52824,1.4504,1.16699,2.3239,80.78,-0.2365,0.0042,0.2407,1158.6346,0.182102,-424.224446,-424.215222,-424.214278,-424.258517,35.41,-1985.8200014721,-1998.695858643,-2010.550758671,-1844.31797699 -gdb_64475,CC1(CCCCCC1)C,2.24232,1.3571,1.09973,0.1127,94.66,-0.2892,0.0694,0.3586,1309.8886,0.254168,-353.582704,-353.572978,-353.572034,-353.616245,39.31,-2482.953966578,-2500.8473857131,-2516.260261771,-2301.518524354 -gdb_64476,CC1(CCCCCO1)C,2.4381,1.34663,1.11976,1.0774,88.58,-0.2393,0.0783,0.3176,1264.7108,0.229579,-389.512944,-389.503442,-389.502498,-389.546295,38.092,-2302.8457058891,-2319.1019540431,-2333.328838091,-2134.4059750551 -gdb_64477,CC1(CCCCOC1)C,2.41519,1.34429,1.1262,1.154,88.2,-0.2421,0.0737,0.3158,1260.2268,0.230175,-389.504072,-389.494495,-389.493551,-389.538007,37.699,-2297.2784460411,-2313.4876310201,-2327.714515068,-2129.2051804631 -gdb_64478,CC1(CCCOCC1)C,2.45526,1.30822,1.11375,1.1872,88.27,-0.241,0.0742,0.3152,1266.7773,0.230072,-389.503818,-389.49435,-389.493406,-389.537223,37.775,-2297.1190587551,-2313.3966422151,-2327.623526263,-2128.7132134071 -gdb_64479,CC1(CCCOCO1)C,2.54709,1.36195,1.14598,2.1412,81.43,-0.2511,0.0757,0.3268,1207.7968,0.205956,-425.438092,-425.428902,-425.427958,-425.47135,36.286,-2119.5421693721,-2134.2164673371,-2147.257359375,-1964.159018301 -gdb_64480,CC1(CCOCCO1)C,2.41993,1.47749,1.21083,0.7141,81.62,-0.238,0.0767,0.3147,1164.8997,0.205737,-425.42758,-425.418336,-425.417392,-425.460682,36.515,-2112.945794764,-2127.5862072431,-2140.6270992811,-1957.4647522891 -gdb_64481,CC1(CCOCOC1)C,2.40754,1.46296,1.19354,2.1264,80.95,-0.2526,0.0697,0.3223,1171.3694,0.206477,-425.431101,-425.421914,-425.42097,-425.464303,36.011,-2115.1552539531,-2129.8314344451,-2142.8723264831,-1959.736962378 -gdb_64482,CC1(COCCCO1)C,2.48887,1.4106,1.17095,1.5394,82.06,-0.2424,0.0789,0.3213,1196.0149,0.20574,-425.430504,-425.421277,-425.420333,-425.463778,36.386,-2114.7806310801,-2129.431711212,-2142.4726032501,-1959.407520153 -gdb_64483,CC1(COCCOC1)C,2.46713,1.42233,1.18289,1.6016,81.72,-0.2446,0.0746,0.3193,1185.9393,0.205983,-425.423334,-425.414026,-425.413082,-425.456739,36.198,-2110.2813915501,-2124.881643453,-2137.922535491,-1954.9904843021 -gdb_64484,CC1(OCCCCO1)C,2.54552,1.42139,1.18927,0.6673,82,-0.2404,0.0921,0.3325,1187.3377,0.205253,-425.446028,-425.436647,-425.435702,-425.479382,36.824,-2124.5220807961,-2139.076524542,-2152.116789071,-1969.199170589 -gdb_64485,CC1(CCCCCC1)O,2.29873,1.42299,1.13047,1.2244,87.88,-0.2577,0.0593,0.317,1247.0131,0.230304,-389.514466,-389.504842,-389.503898,-389.548106,38.302,-2303.8007745871,-2319.980466643,-2334.207350691,-2135.542393854 -gdb_64486,CC1(O)CCCCOC1,2.49974,1.38916,1.14156,1.9302,81.1,-0.2484,0.0689,0.3173,1203.4486,0.206959,-425.436283,-425.427091,-425.426147,-425.469813,36.242,-2118.4070055911,-2133.0800485381,-2146.120940576,-1963.194536968 -gdb_64487,CC1(O)CCCOCC1,2.54097,1.34647,1.13005,1.3675,81.5,-0.2402,0.0648,0.305,1211.4181,0.20628,-425.436522,-425.427218,-425.426274,-425.469821,36.744,-2118.5569802421,-2133.1597421811,-2146.200634219,-1963.1995570401 -gdb_64488,CC1(O)CCOCOC1,2.47547,1.54087,1.22726,2.5367,73.85,-0.2557,0.0694,0.3251,1108.8318,0.183112,-461.363747,-461.35488,-461.353936,-461.396738,34.599,-1936.5567799181,-1949.656030293,-1961.510930321,-1794.1210220441 -gdb_64489,CC1(COCCOC1)O,2.58255,1.45066,1.19279,2.6669,74.6,-0.2443,0.0697,0.314,1135.4577,0.182728,-461.355094,-461.346184,-461.34524,-461.388064,34.787,-1931.1269445411,-1944.199212029,-1956.054112057,-1788.678008978 -gdb_64490,CC1(C2CC1C2)N1CC1,3.24835,1.3762,1.19666,1.0705,87.15,-0.2209,0.0898,0.3107,1140.4173,0.194987,-367.119858,-367.111689,-367.110744,-367.152434,33.178,-2044.5950044481,-2059.0220638671,-2071.469332391,-1895.6733135501 -gdb_64491,CC1(C2CC1O2)N1CC1,2.97569,1.60016,1.23769,1.8115,79.33,-0.2243,0.0836,0.3079,1062.6088,0.170066,-403.03534,-403.027164,-403.02622,-403.067891,32.365,-1855.2259659371,-1867.8708997961,-1879.132803819,-1719.403525414 -gdb_64492,CC1(C2CC2)C2CC1C2,2.91675,1.45758,1.15933,0.1858,89.27,-0.268,0.0917,0.3596,1162.2229,0.206932,-351.082492,-351.074141,-351.073196,-351.115153,34.073,-2169.751674498,-2184.9537075321,-2197.993972061,-2014.5059478981 -gdb_64493,CC1(C2CC2)C2CC1O2,3.30094,1.29734,1.13419,1.7687,82.77,-0.2352,0.0854,0.3206,1165.7587,0.182331,-386.99982,-386.991534,-386.99059,-387.032821,33.093,-1981.5410176011,-1995.0061057231,-2006.861005751,-1839.6235821611 -gdb_64494,CC1(C2CO2)C2CC1C2,2.93045,1.51338,1.19631,1.6678,82.35,-0.2604,0.0906,0.351,1104.2856,0.182783,-387.007569,-386.999373,-386.998429,-387.040343,32.414,-1986.403584842,-1999.925148774,-2011.780048802,-1844.3437048591 -gdb_64495,CC1(C2CO2)C2CC1O2,3.43536,1.31437,1.14648,2.2953,75.36,-0.2403,0.0812,0.3215,1114.5522,0.158486,-422.924199,-422.91623,-422.915286,-422.956691,31.3,-1797.7549266631,-1809.641202141,-1820.310110159,-1668.633027242 -gdb_64496,CC1(C2CO2)C2CN1C2,3.03067,1.53421,1.21642,2.1154,78.82,-0.2268,0.0781,0.3049,1073.9411,0.171114,-403.033392,-403.02527,-403.024326,-403.066138,31.67,-1854.0035784051,-1866.68239775,-1877.944301773,-1718.3035021371 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-gdb_64501,OC1(C2CO2)C2CC1C2,3.05197,1.52003,1.21991,1.5494,75.17,-0.2588,0.068,0.3268,1056.9478,0.159357,-422.940009,-422.932194,-422.93125,-422.972333,31.119,-1807.675843953,-1819.658755817,-1830.327663835,-1678.44852302 -gdb_64502,OC1(C2CO2)C2CC1O2,3.68762,1.33118,1.18063,0.8638,68.42,-0.2439,0.0691,0.313,1059.8627,0.135274,-458.861099,-458.853683,-458.852739,-458.892953,29.491,-1621.8258759141,-1632.281430872,-1641.76434688,-1505.418563851 -gdb_64503,CC1(C2CC2)C2CCC12,3.78577,1.06685,1.04159,0.214,89.91,-0.2393,0.0887,0.3281,1299.5949,0.206491,-351.111026,-351.102254,-351.10131,-351.144455,34.949,-2187.657016304,-2202.5948680491,-2215.635760087,-2032.8932166161 -gdb_64504,CC1(C2CC2)C2COC12,3.38417,1.21973,1.09541,1.7138,81.93,-0.2303,0.0784,0.3088,1199.052,0.182366,-387.028121,-387.019621,-387.018677,-387.061072,33.375,-1999.3001498101,-2012.6309510061,-2024.485851034,-1857.3513389201 -gdb_64505,CC1(C2CCC12)N1CC1,3.31896,1.26133,1.13682,1.1295,86.33,-0.2155,0.0943,0.3097,1191.6055,0.19444,-367.144382,-367.135828,-367.134884,-367.177137,34.129,-2059.9840351641,-2074.1695036181,-2086.617399651,-1911.1746683771 -gdb_64506,CC1(C2CO2)C2CCC12,3.3001,1.23607,1.11037,1.4816,82.2,-0.25,0.0874,0.3374,1191.5893,0.182384,-387.036701,-387.028166,-387.027222,-387.069685,33.235,-2004.68417703,-2017.9930154111,-2029.847915439,-1862.756073937 -gdb_64507,CC1(C2CO2)C2CCN12,3.48071,1.24828,1.12461,2.6797,78.73,-0.23,0.0801,0.3101,1160.2453,0.170815,-403.07547,-403.067098,-403.066154,-403.10838,32.326,-1880.4079021071,-1892.929844202,-1904.191748225,-1744.810737315 -gdb_64508,CC1(C2CO2)C2COC12,3.53113,1.21378,1.09253,2.6986,74.84,-0.2394,0.0718,0.3113,1158.7611,0.158238,-422.949699,-422.94132,-422.940376,-422.983294,31.671,-1813.7564061631,-1825.3854029511,-1836.0543109691,-1685.326649169 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-gdb_64677,C#CCC1(CC(=O)C1)O,3.41929,1.01775,0.93225,2.8289,74.34,-0.2435,-0.024,0.2195,1272.1735,0.132229,-421.800088,-421.791031,-421.790087,-421.834189,34.263,-1720.2167770781,-1729.643217276,-1739.126133284,-1605.47550141 -gdb_64678,C1C(=O)CC1(CC#N)O,3.41675,1.02006,0.93341,1.7699,69.23,-0.2572,-0.0372,0.22,1246.1309,0.121792,-437.906293,-437.897542,-437.896598,-437.940349,32.315,-1638.257199079,-1646.9864767781,-1655.876396781,-1529.865059473 -gdb_64679,CC1(CC#C)CC1C#C,4.6439,0.85607,0.81453,0.3097,89.09,-0.2428,0.0327,0.2755,1438.3212,0.155579,-348.680591,-348.67067,-348.669726,-348.715179,37.329,-1918.240419717,-1928.903052645,-1939.571960663,-1790.945826504 -gdb_64680,CC1(CC#C)CC1C#N,4.65113,0.86046,0.8187,3.8715,83.23,-0.2757,0.0158,0.2915,1405.0343,0.145439,-364.788643,-364.779117,-364.778173,-364.823041,35.108,-1837.439850841,-1847.4611695711,-1857.537081584,-1716.4034048851 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-gdb_64713,CC1(CC#N)CC2NC12,3.74045,1.08563,1.01856,4.6687,79.17,-0.2423,0.033,0.2753,1215.2121,0.159435,-382.044061,-382.035493,-382.034549,-382.07722,32.802,-1848.770153345,-1860.280550932,-1870.94945895,-1719.962635933 -gdb_64714,CC1(CC#N)CC2OC12,3.77935,1.08492,1.01952,3.1625,75.03,-0.2682,0.0289,0.2971,1195.0666,0.146556,-401.927297,-401.918791,-401.917847,-401.960492,32.102,-1787.770630964,-1798.4313813651,-1808.507293378,-1665.723268009 -gdb_64715,CC1(CC#N)CN2CC12,3.73293,1.09182,1.02,3.7557,78.63,-0.2468,0.0261,0.2729,1215.6861,0.159438,-382.041063,-382.032516,-382.031572,-382.074222,32.548,-1846.888881363,-1858.412456639,-1869.081364657,-1718.0813639511 -gdb_64716,CC1(CC#N)OC2CC12,3.90124,1.1161,1.05085,5.2192,75.64,-0.2518,0.0297,0.2814,1182.4453,0.146405,-401.925162,-401.916655,-401.915711,-401.958318,32.264,-1786.430899249,-1797.091022141,-1807.166934154,-1664.3590634431 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-gdb_64721,OC1(CC#C)CC2NC12,4.01692,1.09067,1.03805,2.4278,77.43,-0.2307,0.0402,0.2709,1193.7741,0.146088,-401.861662,-401.853058,-401.852113,-401.894724,33.534,-1746.5840777491,-1757.1833322681,-1767.258616772,-1624.4532560971 -gdb_64722,OC1(CC#C)CC2OC12,4.06111,1.0906,1.03935,2.8932,73.28,-0.2531,0.036,0.2891,1173.4555,0.13324,-421.745082,-421.736552,-421.735607,-421.778167,32.805,-1685.7000170241,-1695.4571544651,-1704.939442964,-1570.321192212 -gdb_64723,OC1(CC#C)CN2CC12,4.06101,1.09052,1.0398,1.3906,77.01,-0.2368,0.0344,0.2713,1193.7665,0.146105,-401.863539,-401.854957,-401.854012,-401.896662,33.25,-1747.7619121421,-1758.374971859,-1768.450256363,-1625.6693685391 -gdb_64724,OC1(CC#N)CC2CC12,3.97016,1.09159,1.0396,3.3627,75.56,-0.2688,0.0229,0.2917,1188.4462,0.147252,-401.935307,-401.926895,-401.925951,-401.968377,32.263,-1792.796978054,-1803.5167143011,-1813.592626314,-1670.671176474 -gdb_64725,OC1(CC#N)CC2NC12,3.98111,1.09523,1.03491,5.999,71.95,-0.2549,0.0347,0.2896,1170.2645,0.136117,-417.974764,-417.96661,-417.965665,-418.007698,31.176,-1668.952429323,-1678.9448826391,-1688.427171138,-1553.1186604861 -gdb_64726,OC1(CC#N)CC2OC12,4.04234,1.09642,1.0419,3.0692,68.22,-0.2694,0.0172,0.2866,1146.161,0.122742,-437.851913,-437.843659,-437.842715,-437.884967,30.897,-1604.1332596591,-1613.174409331,-1622.064329334,-1495.112356035 -gdb_64727,OC1(CC#N)CN2CC12,4.05322,1.09565,1.04198,2.3232,71.91,-0.2505,0.0149,0.2654,1166.5911,0.135631,-417.970298,-417.962013,-417.961068,-418.00334,31.326,-1666.1499741291,-1676.0602237661,-1685.542512265,-1550.383976264 -gdb_64728,CC1(CC#C)CC=CC1,2.88988,1.17616,1.0664,0.5936,88.55,-0.2374,0.0263,0.2636,1241.2193,0.181474,-349.940384,-349.931226,-349.930281,-349.97395,35.773,-2080.92024544,-2093.8387732231,-2105.693045742,-1939.6133762571 -gdb_64729,CC1(CC#C)CN=CO1,3.35775,1.15135,1.08161,1.5263,77.09,-0.2485,0.0224,0.271,1180.0082,0.146357,-401.936405,-401.927527,-401.926582,-401.97034,33.077,-1793.485982936,-1803.9132999891,-1813.988584493,-1671.9029766411 -gdb_64730,CC1(CC#N)CC=CC1,2.89125,1.18792,1.07519,3.9711,83.31,-0.2509,0.0138,0.2647,1209.697,0.171278,-366.049601,-366.040806,-366.039862,-366.083023,33.653,-2000.850724549,-2013.107857846,-2024.369761869,-1865.8308680371 -gdb_64731,CC1(CC#N)CN=CO1,3.33777,1.16758,1.09141,2.9509,72.06,-0.2648,0.0088,0.2736,1147.5021,0.136062,-418.043932,-418.035408,-418.034464,-418.077732,31.006,-1712.355971835,-1722.1162468211,-1731.5991628291,-1597.0656257921 -gdb_64732,OC1(CC#C)CC=CC1,3.18084,1.16443,1.07371,1.0702,81.56,-0.2408,0.0234,0.2642,1196.9835,0.157962,-385.870023,-385.861182,-385.860238,-385.903447,34.396,-1900.4348518421,-1911.774566981,-1922.443474999,-1772.1538144811 -gdb_64733,OC1(CC#N)CC=CC1,3.14434,1.17816,1.08251,3.233,76.35,-0.2546,0.0104,0.265,1166.9397,0.147649,-401.977836,-401.969324,-401.968379,-402.011146,32.388,-1819.484308315,-1830.141293662,-1840.216578166,-1697.509108895 -gdb_64734,CC1(CC#C)CCC1=O,2.50218,1.27391,1.12865,2.8047,81.25,-0.2353,-0.0205,0.2148,1189.8128,0.155971,-385.86953,-385.859854,-385.85891,-385.90429,35.657,-1900.1254899051,-1910.9412350291,-1921.610143047,-1772.6828045681 -gdb_64735,CC1(CC#C)CNC1=O,2.60602,1.28294,1.10959,3.7313,77.89,-0.2419,0.0332,0.2751,1168.3744,0.145575,-401.939608,-401.9301,-401.929156,-401.974026,34.763,-1795.4958942631,-1805.5278806461,-1815.603792659,-1674.2159748151 -gdb_64736,CC1(CC#C)COC1=N,2.65949,1.26028,1.09954,2.5173,78.07,-0.2597,0.025,0.2846,1174.5379,0.145637,-401.915283,-401.906015,-401.905071,-401.949425,34.206,-1780.2317378381,-1790.4143263811,-1800.490238394,-1658.7786259061 -gdb_64737,CC1(CC#C)COC1=O,2.66059,1.27768,1.11071,3.9467,73.19,-0.2635,0.0078,0.2713,1150.5947,0.133724,-421.819905,-421.810788,-421.809844,-421.853975,33.132,-1732.6521229311,-1742.0409125891,-1751.523828597,-1617.8913944841 -gdb_64738,CC1(CC#C)NCC1=O,3.00439,1.12216,1.05433,2.1532,78.42,-0.2401,-0.0288,0.2113,1214.0144,0.144687,-401.91107,-401.901565,-401.90062,-401.945574,34.881,-1777.588042421,-1787.6219113311,-1797.697195835,-1656.3620887471 -gdb_64739,CC1(CC#C)OCC1=O,3.14857,1.09662,1.04202,0.6655,74.96,-0.255,-0.0367,0.2183,1211.7492,0.131942,-421.791982,-421.782571,-421.781627,-421.826506,34.029,-1715.1301891241,-1724.3344911361,-1733.8174071441,-1600.6543497631 -gdb_64740,CC1(CC#N)CCC1=O,2.71325,1.25345,1.0799,5.8785,76.25,-0.2508,-0.0338,0.2171,1177.7205,0.145767,-401.977019,-401.96772,-401.966776,-402.011716,33.534,-1818.971633462,-1829.134769226,-1839.210681239,-1697.866789025 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-gdb_64769,CC1(CC#C)CCOC1,2.86296,1.16581,1.03714,1.6101,83.41,-0.25,0.0471,0.2971,1256.2809,0.18165,-387.066652,-387.05719,-387.056246,-387.101311,35.636,-2023.478699089,-2036.2058366271,-2048.060736655,-1882.6016735711 -gdb_64770,CC1(CC#C)COCO1,2.96445,1.17802,1.0893,1.3627,76.6,-0.2504,0.0496,0.3,1199.2473,0.15734,-422.995305,-422.986042,-422.985098,-423.02966,34.222,-1842.374581617,-1853.4488604491,-1864.117768467,-1714.4217314631 -gdb_64771,CC1(OCCO1)CC#C,2.32598,1.55158,1.20816,0.9377,75.98,-0.2455,0.0514,0.2969,1113.0575,0.157032,-423.000864,-422.991596,-422.990652,-423.034953,34.489,-1845.862904148,-1856.9340454351,-1867.6029534531,-1717.7431366 -gdb_64772,CC1(CCCC1)CC#N,2.61338,1.19733,1.05752,4.0304,84.93,-0.3105,0.0321,0.3426,1260.3149,0.195305,-367.255612,-367.246307,-367.245363,-367.289729,35.282,-2129.781861234,-2143.4960704291,-2155.943966462,-1981.8271617051 -gdb_64773,CC1(CC#N)CCCO1,2.93103,1.14982,1.07706,5.4011,78.83,-0.2583,0.0332,0.2914,1226.9117,0.17093,-403.181371,-403.172257,-403.171313,-403.215761,33.827,-1946.8617327161,-1958.9180631331,-1970.179967156,-1812.193281244 -gdb_64774,CC1(CC#N)CCOC1,2.87774,1.17366,1.04382,4.4124,78.18,-0.2634,0.0277,0.2911,1225.664,0.171462,-403.175329,-403.166259,-403.165314,-403.209645,33.521,-1943.070323338,-1955.1542641511,-1966.415540665,-1808.3554362001 -gdb_64775,CC1(CC#N)COCO1,2.95235,1.19498,1.0994,4.3788,71.57,-0.2701,0.0297,0.2998,1166.504,0.147138,-439.103825,-439.094948,-439.094003,-439.13793,32.108,-1761.867686953,-1772.295004006,-1782.37028851,-1640.135333516 -gdb_64776,CC1(OCCO1)CC#N,2.32654,1.58776,1.22996,3.6104,71.08,-0.2662,0.032,0.2982,1078.3074,0.146859,-439.110287,-439.101397,-439.100453,-439.144184,32.368,-1765.9226501111,-1776.3418095471,-1786.4177215601,-1644.059774802 -gdb_64777,C#CCC1(CCCC1)O,3.47523,1.05489,0.99309,1.0666,83.53,-0.2565,0.0422,0.2987,1294.0394,0.181971,-387.078176,-387.068855,-387.067911,-387.112442,35.961,-2030.710112805,-2043.525729112,-2055.38062914,-1889.5864762501 -gdb_64778,OC1(CC#C)CCOC1,3.19893,1.13481,1.03561,0.8486,76.47,-0.2488,0.0358,0.2846,1219.4075,0.158276,-422.995449,-422.986423,-422.985479,-423.029544,34.172,-1842.4649429131,-1853.6879413781,-1864.356849396,-1714.3489404191 -gdb_64779,C1CCC(C1)(CC#N)O,3.4814,1.05909,0.99715,3.3542,78.38,-0.2804,0.0244,0.3048,1265.1966,0.171691,-403.186355,-403.177371,-403.176426,-403.220549,33.906,-1949.989237572,-1962.127144159,-1973.388420673,-1815.1977943361 -gdb_64780,OC1(CC#N)CCOC1,3.54986,1.08005,1.00976,3.0906,71.4,-0.2582,0.018,0.2763,1211.772,0.147512,-439.102439,-439.093563,-439.092619,-439.136984,32.358,-1760.997959479,-1771.425904041,-1781.501816054,-1639.541710002 -gdb_64781,CC1(CC1)CC#CC#C,4.32801,0.67966,0.66603,1.1511,97.64,-0.2404,-0.0101,0.2303,1744.7333,0.156617,-348.695372,-348.685599,-348.684654,-348.730347,36.471,-1927.5156302461,-1938.2711345061,-1948.939415015,-1800.4638830161 -gdb_64782,CC1(CC#CC#C)CN1,4.53777,0.68129,0.66381,2.1885,94.29,-0.2384,-0.0102,0.2282,1722.0956,0.145355,-364.737126,-364.727485,-364.72654,-364.772101,35.565,-1805.112469688,-1815.0616248831,-1825.136909387,-1684.4380964251 -gdb_64783,CC1(CC#CC#C)CO1,4.57428,0.68472,0.66696,2.2149,90.49,-0.2437,-0.0144,0.2293,1697.5647,0.132451,-384.619839,-384.61026,-384.609316,-384.654872,34.865,-1743.7847601001,-1752.8842681091,-1762.367184117,-1629.8843464921 -gdb_64784,CC1(CC1)CC#CC#N,4.3238,0.67797,0.66451,5.3088,90.24,-0.2823,-0.0372,0.2451,1712.3792,0.146539,-364.796401,-364.787039,-364.786095,-364.831231,34.11,-1842.3080656631,-1852.4322958691,-1862.508207882,-1721.5427035951 -gdb_64785,CC1(CC#CC#N)CN1,4.49676,0.68147,0.66492,5.9203,86.91,-0.2612,-0.0373,0.2239,1686.0835,0.135269,-380.838118,-380.828888,-380.827944,-380.872962,33.204,-1719.8816872721,-1729.1995684131,-1738.682484421,-1605.5024842971 -gdb_64786,CC1(CC#CC#N)CO1,4.5472,0.68432,0.66725,5.9755,83.13,-0.2792,-0.0419,0.2373,1662.9379,0.122318,-400.720176,-400.710996,-400.710051,-400.755085,32.549,-1658.142959289,-1666.6036631361,-1675.49295563,-1550.5421085321 -gdb_64787,C#CC#CCC1(CC1)O,4.64361,0.68753,0.67525,0.9364,90.44,-0.2468,-0.0183,0.2285,1684.6418,0.133005,-384.620503,-384.611082,-384.610138,-384.65513,35.184,-1744.201426076,-1753.400080507,-1762.882996515,-1630.0462438141 -gdb_64788,C1CC1(CC#CC#N)O,4.61379,0.68298,0.67237,4.3214,83.12,-0.2752,-0.0447,0.2305,1657.2505,0.122804,-400.720645,-400.711591,-400.710647,-400.755202,32.917,-1658.4372610101,-1666.977030991,-1675.866950994,-1550.615527085 -gdb_64789,CC1(CC1)CC#CC=O,4.46274,0.63724,0.62057,3.9716,87.54,-0.2629,-0.0575,0.2054,1826.1967,0.156524,-385.861507,-385.85149,-385.850545,-385.898286,35.177,-1895.0909851981,-1905.6927497531,-1916.361030262,-1768.9152405321 -gdb_64790,CC1(CC#CC=O)CN1,4.65671,0.63946,0.62293,4.7507,84.12,-0.2556,-0.0573,0.1982,1796.9602,0.145275,-401.903239,-401.893363,-401.892418,-401.939958,34.268,-1772.6740194421,-1782.4750825131,-1792.550367017,-1652.8379982031 -gdb_64791,CC1(CC#CC=O)CO1,4.68468,0.64343,0.62596,4.294,80.29,-0.2658,-0.0609,0.2049,1770.4161,0.132316,-421.785844,-421.776008,-421.775064,-421.822606,33.627,-1711.2785388821,-1720.2161495691,-1729.699065577,-1598.2070646631 -gdb_64792,C1CC1(CC#CC=O)O,4.75684,0.64349,0.62927,2.7428,80.42,-0.2664,-0.0643,0.2021,1764.7757,0.132816,-421.786087,-421.776394,-421.775449,-421.822435,33.976,-1711.4310235691,-1720.458368043,-1729.940656542,-1598.099760624 -gdb_64793,CC1(CC1)CC(=O)C#C,2.49006,1.22181,0.96023,2.7438,82.09,-0.2546,-0.0586,0.196,1279.3014,0.15629,-385.85925,-385.849501,-385.848556,-385.894894,35.726,-1893.674697385,-1904.444634352,-1915.112914861,-1766.7867300041 -gdb_64794,CC1(CC(=O)C#C)CN1,2.59791,1.20688,0.95343,2.3351,79.14,-0.2441,-0.0579,0.1862,1266.9151,0.145082,-401.90093,-401.891339,-401.890395,-401.936611,34.763,-1771.2251011611,-1781.2050042971,-1791.28091631,-1650.7377255801 -gdb_64795,CC1(CC(=O)C#C)CO1,2.55746,1.25353,0.97687,2.5618,75.31,-0.2617,-0.0625,0.1992,1229.578,0.132167,-421.783965,-421.774423,-421.773479,-421.819557,34.088,-1710.0994494711,-1719.221547804,-1728.7044638121,-1596.293789722 -gdb_64796,CC1(CC1)CC(=O)C#N,2.45686,1.24449,0.98938,3.6457,76.81,-0.2811,-0.0857,0.1954,1238.919,0.145617,-401.960298,-401.95083,-401.949886,-401.995582,33.987,-1808.4790554731,-1818.536142216,-1828.612054229,-1687.7425588191 -gdb_64797,CC1(CC(=O)C#N)CN1,2.56336,1.23818,0.97437,4.7584,73.93,-0.2607,-0.0854,0.1753,1227.4587,0.134463,-418.001392,-417.99209,-417.991146,-418.036789,32.987,-1685.6617389751,-1694.933811959,-1704.4167279671,-1571.373524805 -gdb_64798,CC1(CC(=O)C#N)CO1,2.5663,1.27356,0.98792,4.8584,70.13,-0.2871,-0.0911,0.196,1197.6573,0.121507,-437.88358,-437.874325,-437.873381,-437.918917,32.341,-1624.0045871621,-1632.417600325,-1641.307520328,-1516.4162865851 -gdb_64799,CC1(CC1)NC(=N)C#N,3.45794,0.9578,0.91116,3.0398,79.92,-0.251,-0.0412,0.2099,1345.6018,0.147025,-398.132701,-398.12331,-398.122366,-398.167104,34.567,-1755.788379761,-1765.8931571881,-1775.969069201,-1634.138857512 -gdb_64800,CC1(CC1)NC(=O)C#C,3.4978,0.9623,0.91707,3.4603,80.62,-0.2531,-0.0252,0.228,1351.2715,0.145178,-401.930529,-401.920921,-401.919976,-401.965278,35.421,-1789.798740052,-1799.7679755351,-1809.843260039,-1668.726526083 -gdb_64801,CC1(CC1)OC(=N)C#C,3.46537,1.01367,0.95092,0.7982,81.16,-0.2626,-0.0275,0.235,1312.8724,0.144843,-401.904547,-401.895186,-401.894241,-401.938721,35.037,-1773.494801214,-1783.6190314201,-1793.694315924,-1652.06176957 -gdb_64802,CC1(CC1)OC(=N)C#N,3.47062,1.01143,0.94971,3.1454,75.65,-0.2868,-0.0535,0.2332,1288.6825,0.134306,-418.006025,-417.996971,-417.996026,-418.040088,33.14,-1688.5689881721,-1697.996683388,-1707.478971887,-1573.4436769961 -gdb_64803,CC1(CC1)OC(=O)C#C,3.52923,1.01915,0.95738,1.7166,76.6,-0.273,-0.0412,0.2318,1290.946,0.132514,-421.805767,-421.796484,-421.79554,-421.840028,34.072,-1723.7804006891,-1733.0650238531,-1742.5479398611,-1609.139526461 -gdb_64804,CC1(CC1)OC(=O)C#N,3.51711,1.01751,0.95552,4.3833,71.2,-0.2993,-0.0683,0.231,1267.9543,0.121936,-437.905393,-437.896403,-437.895459,-437.939564,32.251,-1637.6924409791,-1646.2717440271,-1655.1616640301,-1529.372464908 -gdb_64805,C#CC(=O)CC1(CC1)O,3.71819,0.94795,0.85705,3.3164,76.25,-0.2492,-0.0692,0.18,1360.5649,0.132709,-421.789297,-421.780115,-421.779171,-421.823757,34.148,-1713.445327459,-1722.793329032,-1732.27624504,-1598.9293275221 -gdb_64806,C1CC1(CC(=O)C#N)O,2.55925,1.28826,1.01183,2.62,69.73,-0.2807,-0.093,0.1877,1176.0514,0.121755,-437.884717,-437.875601,-437.874657,-437.919524,32.797,-1624.7180648951,-1633.2183018091,-1642.108221812,-1516.7971845481 -gdb_64807,CC1(CC(=N)O1)C1CC1,2.61924,1.37339,1.1208,2.9113,80.13,-0.2598,0.0305,0.2903,1174.811,0.170312,-403.147111,-403.13834,-403.137396,-403.180637,33.831,-1925.363274376,-1937.6348403801,-1948.896744403,-1790.152655128 -gdb_64808,CC1(CC(=N)O1)C1CN1,2.63941,1.39238,1.13115,1.6487,76.39,-0.2512,0.022,0.2732,1144.0925,0.159279,-419.186755,-419.178154,-419.17721,-419.220174,32.768,-1801.636069828,-1813.1251321091,-1823.7940401271,-1672.735681084 -gdb_64809,CC1(CC(=N)O1)C1CO1,2.85816,1.31752,1.0972,2.1608,73.07,-0.2619,0.0236,0.2854,1148.1509,0.146269,-439.066422,-439.057862,-439.056917,-439.099937,32.094,-1738.396967826,-1749.023205232,-1759.098489736,-1616.2943840791 -gdb_64810,CC1(CC(=O)C1)C2CC2,3.78995,0.96332,0.95075,2.9393,82.87,-0.2369,-0.0161,0.2208,1339.4647,0.180879,-387.088393,-387.079306,-387.078362,-387.122857,35.051,-2037.121372258,-2050.083825671,-2061.938725699,-1896.1219824851 -gdb_64811,CC1(CC(=O)C1)C1CO1,2.96893,1.18039,1.03277,3.7229,75.45,-0.2413,-0.0165,0.2248,1211.2282,0.15697,-423.014545,-423.005749,-423.004805,-423.048207,33.27,-1854.4478547771,-1865.815180312,-1876.48408833,-1726.060140886 -gdb_64812,CC1(CC(=O)C1)N2CC2,3.081,1.17688,1.04661,2.6569,79.55,-0.233,-0.0193,0.2137,1217.8353,0.16876,-403.124817,-403.115946,-403.115002,-403.158486,34.254,-1911.3735887301,-1923.582403834,-1934.844307857,-1776.252703269 -gdb_64813,CC1(CC(=O)N1)C1CC1,2.69606,1.27812,1.06763,3.8633,79.26,-0.2452,0.0336,0.2788,1207.0163,0.17028,-403.165483,-403.156564,-403.15562,-403.199185,34.35,-1936.891869724,-1949.070564396,-1960.332468419,-1801.7916920601 -gdb_64814,CC1(CC(=O)N1)C1CN1,3.62135,1.02976,0.98407,3.8783,76.32,-0.2465,0.0335,0.28,1265.8544,0.158965,-419.202501,-419.19358,-419.192636,-419.236911,33.518,-1811.516826542,-1822.805085943,-1833.473993961,-1683.2382992171 -gdb_64815,CC1(CC(=O)N1)C1CO1,3.78913,1.02213,0.98293,3.5105,72.77,-0.2515,0.0318,0.2834,1247.3592,0.146387,-439.086002,-439.077273,-439.076329,-439.119878,32.646,-1750.6835940461,-1761.203782431,-1771.279694444,-1628.8075410481 -gdb_64816,CC1(CC(=O)O1)C1CC1,2.63481,1.37504,1.12063,4.1556,75.02,-0.2701,0.0131,0.2832,1153.8804,0.158297,-423.051984,-423.043387,-423.042443,-423.08537,32.817,-1877.9411642281,-1889.433364054,-1900.102272072,-1749.3802578531 -gdb_64817,CC1(CC(=O)O1)C1CN1,2.65656,1.3933,1.13074,3.1886,71.36,-0.2546,0.004,0.2586,1123.5219,0.147266,-439.091364,-439.082942,-439.081998,-439.124622,31.749,-1754.0482973041,-1764.7611309521,-1774.8370429651,-1631.784443744 -gdb_64818,CC1(CC(=O)O1)C1CO1,2.87937,1.31768,1.09659,3.8028,68.03,-0.2762,0.0057,0.2819,1127.1071,0.134234,-458.970864,-458.962472,-458.961528,-459.004262,31.086,-1690.7044012991,-1700.547507473,-1710.030423481,-1575.265963132 -gdb_64819,C1CC1C2(CC(=O)C2)O,3.4121,1.05596,1.00414,1.8447,75.93,-0.2394,-0.0245,0.2149,1254.8923,0.156881,-423.016937,-423.008048,-423.007104,-423.050831,34.105,-1855.948856305,-1867.257823503,-1877.926731521,-1727.7067245021 -gdb_64820,OC1(CC(=O)C1)C1CN1,3.54148,1.05222,1.0048,2.6805,72.18,-0.2427,-0.031,0.2117,1229.826,0.145798,-439.057653,-439.048883,-439.047939,-439.091625,33.09,-1732.8943414051,-1743.388801921,-1753.464713934,-1611.0785292711 -gdb_64821,OC1(CC(=O)C1)C1CO1,3.08625,1.18128,1.04075,2.3147,68.39,-0.2474,-0.0271,0.2203,1169.6061,0.13283,-458.937722,-458.929038,-458.928093,-458.971466,32.404,-1669.9074980211,-1679.567371567,-1689.049660066,-1554.686177968 -gdb_64822,CC1(CC1)CC(=O)C=O,2.38377,1.29882,0.97011,1.0975,76.55,-0.2464,-0.0964,0.1501,1253.1782,0.156511,-423.036014,-423.026424,-423.02548,-423.071137,34.646,-1867.9198454981,-1878.7889288871,-1889.4578369051,-1740.4489222561 -gdb_64823,CC1(CC(=O)C=O)CN1,2.48337,1.36946,1.06232,3.185,73.45,-0.2367,-0.076,0.1607,1173.8736,0.145171,-439.077272,-439.067894,-439.06695,-439.111831,33.763,-1745.2054404761,-1755.3183755201,-1765.3942875331,-1623.757976125 -gdb_64824,CC1(CC(=O)C=O)CO1,2.4973,1.4011,1.07015,2.5288,69.21,-0.2484,-0.0886,0.1598,1149.5163,0.132255,-458.959862,-458.950502,-458.949558,-458.99465,33.116,-1683.8005472811,-1693.036224743,-1702.5191407511,-1569.234346624 -gdb_64825,CC1(CC1)NC(=N)C=O,3.73656,0.89542,0.86333,3.4836,79.2,-0.238,-0.0685,0.1695,1412.2298,0.15752,-419.206541,-419.196928,-419.195984,-419.241289,35.265,-1814.0519629021,-1824.9059860751,-1835.5748940931,-1685.985533619 -gdb_64826,CC1(CC1)NC(=O)C=O,2.97578,1.03295,0.94521,2.1808,74.13,-0.2476,-0.0759,0.1717,1315.1803,0.145602,-439.111563,-439.102153,-439.101209,-439.146556,34.008,-1766.723351595,-1776.816206351,-1786.892118364,-1645.54822615 -gdb_64827,CC1(CC1)OC(=N)C=O,3.72369,0.94631,0.90199,2.278,74.51,-0.2668,-0.0758,0.1911,1350.7684,0.145021,-439.083823,-439.07455,-439.073606,-439.118204,33.833,-1749.3162519351,-1759.495075424,-1769.570987437,-1627.757090982 -gdb_64828,CC1(CC1)OC(=O)C=O,3.05003,1.07923,0.97613,1.9421,70.07,-0.2616,-0.0842,0.1774,1266.822,0.132508,-458.980568,-458.971266,-458.970322,-459.015353,33.075,-1696.7937486351,-1706.065821619,-1715.5487376271,-1582.225665451 -gdb_64829,C1CC1(CC(=O)C=O)O,2.46481,1.34239,1.0243,0.8502,69.81,-0.2512,-0.1086,0.1426,1175.4586,0.132878,-458.962231,-458.953144,-458.9522,-458.996843,33.112,-1685.2871161021,-1694.6941035211,-1704.1770195291,-1570.6104738611 -gdb_64830,CC1(CC(=O)C=C1)C#C,3.05233,1.15203,1.11179,3.1987,81.36,-0.2419,-0.0516,0.1903,1171.3425,0.134323,-384.693547,-384.684911,-384.683967,-384.726992,32.818,-1790.0371934721,-1799.7284424681,-1809.211358476,-1675.140295572 -gdb_64831,CC1(CC(=O)C=C1)C#N,3.08589,1.15265,1.11693,3.3119,75.86,-0.2592,-0.0688,0.1904,1145.4881,0.124057,-400.800269,-400.791993,-400.791049,-400.83349,30.735,-1708.4020376261,-1717.430009609,-1726.319929612,-1599.741951677 -gdb_64832,CC1(NC(=O)C=C1)C#C,2.92186,1.24977,1.16749,3.9211,77.53,-0.2487,-0.0355,0.2132,1117.8884,0.123185,-400.76012,-400.751617,-400.750673,-400.793053,32.426,-1683.208178785,-1692.093706225,-1700.983626228,-1574.367370244 -gdb_64833,CC1(OC(=N)C=C1)C#C,2.97006,1.2701,1.20887,4.103,79.86,-0.2526,-0.0392,0.2134,1105.7256,0.12289,-400.733936,-400.725583,-400.724639,-400.766706,31.955,-1666.7774831291,-1675.757136919,-1684.647056922,-1557.834390621 -gdb_64834,CC1(OC(=N)C=C1)C#N,2.9766,1.27515,1.21526,3.6649,74.54,-0.2726,-0.0552,0.2174,1079.7382,0.112446,-416.842659,-416.834642,-416.833698,-416.875241,29.965,-1586.3979727921,-1594.699289353,-1602.996213351,-1483.714282559 -gdb_64835,CC1(OC(=O)C=C1)C#C,2.98495,1.2709,1.20929,4.6001,73.76,-0.272,-0.0505,0.2216,1084.1993,0.110792,-420.639182,-420.631002,-420.630058,-420.67182,30.923,-1619.5894338381,-1627.7890939411,-1636.086017939,-1517.3010742751 -gdb_64836,CC1(OC(=O)C=C1)C#N,3.00609,1.2746,1.21672,4.8447,68.53,-0.2926,-0.0706,0.2219,1059.1464,0.100323,-436.74268,-436.734824,-436.73388,-436.775161,28.966,-1535.9311889761,-1543.444981742,-1551.148909735,-1439.9216844671 -gdb_64837,OC1(CC(=O)C=C1)C#C,3.05209,1.17935,1.13007,3.9334,74.5,-0.2462,-0.0573,0.1888,1123.0042,0.110478,-420.616406,-420.607974,-420.60703,-420.649761,31.67,-1605.297288854,-1613.338816689,-1621.635740687,-1503.4588532441 -gdb_64838,OC1(CC(=O)C=C1)C#N,3.09468,1.17702,1.13504,3.2905,69.09,-0.2645,-0.0769,0.1875,1098.6854,0.100121,-436.720715,-436.712663,-436.711719,-436.753814,29.622,-1522.1479537911,-1529.538754793,-1537.242682786,-1426.526249844 -gdb_64839,CC1(CC(=O)C=C1)C=O,2.9108,1.18692,1.11631,3.0738,75.52,-0.2477,-0.0541,0.1936,1154.9665,0.13428,-421.872624,-421.863981,-421.863036,-421.906641,31.585,-1765.733769902,-1775.4199988261,-1784.9022873251,-1650.939783478 -gdb_64840,CC1(NC(=O)C=C1)C=O,3.39043,1.13264,1.11006,2.1774,72.95,-0.2537,-0.0565,0.1972,1139.7264,0.12319,-437.943419,-437.934859,-437.933915,-437.977124,31.272,-1661.5540982131,-1670.403230131,-1679.293150134,-1552.941702948 -gdb_64841,CC1(OC(=N)C=C1)C=O,3.40559,1.16302,1.15261,3.4148,74.83,-0.2493,-0.0607,0.1887,1124.222,0.122822,-437.917157,-437.908768,-437.907823,-437.950453,30.853,-1645.074456855,-1654.030892812,-1662.920185306,-1536.205410409 -gdb_64842,CC1(OC(=O)C=C1)C=O,3.41528,1.16321,1.15419,3.129,68.93,-0.2691,-0.07,0.1991,1101.9216,0.110758,-457.822193,-457.813986,-457.813042,-457.855331,29.814,-1597.7546306741,-1605.936720525,-1614.233644523,-1495.524001939 -gdb_64843,OC1(CC(=O)C=C1)C=O,3.48572,1.11927,1.07542,1.7969,69.26,-0.2531,-0.0724,0.1806,1132.613,0.111155,-457.80276,-457.794765,-457.793821,-457.83572,29.838,-1585.5602482771,-1593.875370036,-1602.172294034,-1483.21792294 -gdb_64844,CC1(CC(C1)C#C)C#C,3.26938,0.99342,0.87179,0.655,89.02,-0.2539,0.0328,0.2868,1375.0745,0.156407,-348.681674,-348.672184,-348.67124,-348.715663,36.474,-1918.920011964,-1929.8531012711,-1940.522009289,-1791.2495408601 -gdb_64845,CC1(CC(C1)C#C)C#N,3.29165,0.99674,0.87619,3.8107,83.39,-0.2706,0.0155,0.2861,1346.452,0.146325,-364.78976,-364.780649,-364.779705,-364.823555,34.266,-1838.1407783941,-1848.4225133591,-1858.498425372,-1716.7259445111 -gdb_64846,CC1(CC(C1)C#N)C#C,3.26669,0.99713,0.87483,4.0626,83.38,-0.2713,0.0144,0.2857,1344.1816,0.146281,-364.789595,-364.780494,-364.77955,-364.823415,34.269,-1838.0372394091,-1848.3252494641,-1858.401161477,-1716.6380932511 -gdb_64847,CC1(CC(C1)C#N)C#N,3.30098,0.9979,0.87806,4.7327,77.81,-0.3207,-0.0033,0.3174,1317.2617,0.136094,-380.895964,-380.887218,-380.886274,-380.929602,32.159,-1756.1805728861,-1765.8021683831,-1775.285084391,-1641.0445940571 -gdb_64848,CC1(CC(N1)C#C)C#N,3.29927,1.03074,0.89754,4.623,79.87,-0.2593,0.0035,0.2628,1308.6708,0.134655,-380.826636,-380.817644,-380.8167,-380.860329,33.666,-1712.676628934,-1722.143857217,-1731.626773225,-1597.5751631 -gdb_64849,CC1(CC(N1)C#N)C#C,3.26959,1.03276,0.89699,4.822,79.79,-0.2601,0.0019,0.262,1305.4566,0.13461,-380.82623,-380.817246,-380.816301,-380.859929,33.672,-1712.42186028,-1721.8941086351,-1731.376397134,-1597.3241595001 -gdb_64850,CC1(CC(N1)C#N)C#N,3.28236,1.03791,0.90189,5.9002,74.26,-0.2798,-0.0161,0.2636,1277.623,0.124321,-396.931747,-396.923096,-396.922152,-396.965295,31.644,-1630.030556089,-1638.822584688,-1647.712504691,-1521.2154754171 -gdb_64851,CC1(CC(O1)C#C)C#C,2.78405,1.21721,0.97825,1.7958,80.84,-0.2596,0.0078,0.2675,1236.6345,0.132141,-384.602332,-384.593025,-384.592081,-384.636718,34.828,-1732.798960037,-1742.0691504941,-1751.552066502,-1618.492548106 -gdb_64852,CC1(CC(O1)C#C)C#N,2.7611,1.25622,1.00027,4.1334,75.47,-0.2775,-0.0095,0.268,1195.918,0.121793,-400.708167,-400.699192,-400.698248,-400.74242,32.778,-1650.6072037081,-1659.1965469,-1668.086466903,-1542.594707047 -gdb_64853,CC1(CC(O1)C#N)C#C,2.71951,1.26464,1.00008,4.4329,75.34,-0.28,-0.0112,0.2688,1192.3754,0.12182,-400.707617,-400.698663,-400.697719,-400.741828,32.759,-1650.2620737581,-1658.864594639,-1667.754514642,-1542.223221719 -gdb_64854,CC1(CC(O1)C#N)C#N,2.78629,1.25227,1.00105,6.1356,70.22,-0.3098,-0.0309,0.2788,1171.9072,0.111436,-416.81095,-416.802328,-416.801384,-416.844925,30.777,-1566.5002899111,-1574.421963527,-1582.718887525,-1464.690719715 -gdb_64855,NC1(CC(C1)C#C)C#N,3.49059,0.97857,0.87339,2.7337,80.22,-0.2643,0.0136,0.2779,1329.181,0.135528,-380.834964,-380.826035,-380.825091,-380.868569,33.726,-1717.902523886,-1727.4092852361,-1736.892201244,-1602.74583726 -gdb_64856,NC1(CC(C1)C#N)C#N,3.52196,0.97713,0.87437,4.2145,74.68,-0.2877,-0.0047,0.283,1300.5011,0.125331,-396.941472,-396.932919,-396.931974,-396.974885,31.596,-1636.133081114,-1644.9866055951,-1653.875898089,-1527.233286727 -gdb_64857,OC1(CC(C1)C#C)C#C,3.5517,0.97321,0.87024,1.3195,81.96,-0.2555,0.0258,0.2813,1338.9559,0.132637,-384.606506,-384.597286,-384.596342,-384.640317,35.247,-1735.4181826031,-1744.7429663431,-1754.225882351,-1620.7509529971 -gdb_64858,OC1(CC(C1)C#C)C#N,3.5527,0.97798,0.87456,3.0503,76.45,-0.2713,0.0068,0.2781,1310.2155,0.122408,-400.712336,-400.703502,-400.702557,-400.745946,33.094,-1653.2232887291,-1661.9011106901,-1670.790403184,-1544.8073037811 -gdb_64859,OC1(CC(C1)C#N)C#C,3.56344,0.97497,0.87258,4.2605,76.41,-0.2767,0.009,0.2857,1308.5276,0.122477,-400.714365,-400.705525,-400.704581,-400.74801,33.057,-1654.4965044901,-1663.1705613971,-1672.0604814,-1546.1024823571 -gdb_64860,OC1(CC(C1)C#N)C#N,3.57456,0.97795,0.87604,3.6692,70.98,-0.313,-0.0104,0.3026,1281.1808,0.112165,-416.818346,-416.809875,-416.808931,-416.851789,30.989,-1571.1413464751,-1579.1577739501,-1587.454697948,-1468.997941491 -gdb_64861,CC1(CC(C1)C#C)C=O,3.95612,0.8962,0.83034,2.113,83.46,-0.2504,-0.0279,0.2224,1411.7058,0.156477,-385.861232,-385.851765,-385.850821,-385.895691,35.159,-1894.918420223,-1905.8653147281,-1916.534222746,-1767.2868546771 -gdb_64862,CC1(CC(C1)C#N)C=O,3.95641,0.89811,0.83233,2.5589,77.76,-0.2643,-0.0416,0.2227,1380.629,0.146278,-401.968405,-401.959304,-401.95836,-402.002719,33.033,-1813.5662709361,-1823.853653482,-1833.929565495,-1692.2210905521 -gdb_64863,CC1(CC(N1)C#N)C=O,3.84614,0.94144,0.86051,3.7044,73.88,-0.2551,-0.0445,0.2106,1333.1106,0.134717,-418.007205,-417.998199,-417.997255,-418.041489,32.495,-1689.309448792,-1698.7672644401,-1708.250180448,-1574.3228171051 -gdb_64864,CC1(CC(O1)C#C)C=O,2.66932,1.27878,1.02621,1.9253,74.99,-0.2465,-0.0311,0.2154,1192.4255,0.132035,-421.782941,-421.773587,-421.772643,-421.817817,33.721,-1709.4568802551,-1718.6969502801,-1728.1798662881,-1595.201924062 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-gdb_64869,CC1(CC(C1)C=O)C#N,3.50922,0.91432,0.824,2.5893,77.89,-0.2626,-0.0405,0.2221,1395.7359,0.146242,-401.967017,-401.957903,-401.956959,-402.001431,33.095,-1812.6952884441,-1822.9745133731,-1833.050425386,-1691.4128589601 -gdb_64870,CC1(CC(N1)C=O)C#N,3.47067,0.955,0.85158,3.7562,74.07,-0.2554,-0.0434,0.212,1348.4617,0.134565,-418.00639,-417.997364,-417.99642,-418.040691,32.615,-1688.7980289571,-1698.2432944251,-1707.7262104331,-1573.822064923 -gdb_64871,CC1(CC(O1)C=O)C#C,2.63747,1.25293,1.00914,2.1056,74.55,-0.2472,-0.0321,0.215,1208.0638,0.131841,-421.781973,-421.772595,-421.771651,-421.81711,33.738,-1708.8494515431,-1718.0744613521,-1727.5573773601,-1594.758275199 -gdb_64872,CC1(CC(O1)C=O)C#N,2.69941,1.24093,1.01061,4.5142,69.38,-0.2633,-0.0459,0.2173,1187.498,0.121503,-437.886784,-437.877747,-437.876803,-437.921677,31.737,-1626.0151259981,-1634.564936123,-1643.4548561261,-1518.148211425 -gdb_64873,CC1(CN(C1)C=O)C#C,3.45771,0.96343,0.89015,3.9243,81.15,-0.2449,0.0221,0.2671,1349.3259,0.145648,-401.925812,-401.916378,-401.915434,-401.960946,33.952,-1786.838780099,-1796.9172021481,-1806.993114161,-1666.008157095 -gdb_64874,CC1(CN(C1)C=O)C#N,3.47292,0.96702,0.8948,3.7859,75.75,-0.2593,0.0079,0.2672,1320.5552,0.135374,-418.031757,-418.02266,-418.021716,-418.066812,31.874,-1704.7160497601,-1714.116762089,-1723.599678097,-1590.2132275121 -gdb_64875,C1C(CN1C=O)(C#N)N,3.67639,0.95453,0.89656,3.433,72.59,-0.2583,0.0042,0.2626,1299.4354,0.124421,-434.075021,-434.066039,-434.065095,-434.110112,31.424,-1583.260427792,-1591.844123403,-1600.734043406,-1475.157569835 -gdb_64876,OC1(CC(C1)C=O)C#C,2.74952,1.15076,0.93274,2.9769,75.17,-0.2476,-0.0212,0.2264,1251.1076,0.132538,-421.783573,-421.774285,-421.773341,-421.817986,34.113,-1709.8534659431,-1719.1349515621,-1728.61786757,-1595.3079730831 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-gdb_64925,CC1(OC1(C)C=O)C=O,2.15566,1.55869,1.06467,3.8997,70.73,-0.257,-0.0583,0.1987,1149.6838,0.130361,-458.963216,-458.953137,-458.952193,-458.998829,34.736,-1685.9052124671,-1694.6897109581,-1704.1726269661,-1571.8567067351 -gdb_64926,OC1(CC1(O)C=O)C=O,2.23473,1.55385,1.11857,1.4438,65.71,-0.2591,-0.0619,0.1972,1073.6871,0.10869,-494.899627,-494.890862,-494.889918,-494.932886,32.416,-1509.6693098171,-1517.5006221371,-1525.7975461351,-1407.258585999 -gdb_64927,CC1(CC1)C#CC2CC2,4.04926,0.70708,0.65981,0.1706,95.7,-0.2247,0.0535,0.2781,1802.1081,0.18153,-349.90879,-349.899069,-349.898125,-349.945044,36.004,-2061.0947260941,-2073.6599663101,-2085.514866338,-1921.4746011031 -gdb_64928,CC1(CC1)C#CC1CN1,4.1387,0.70572,0.661,1.9402,92.22,-0.2272,0.038,0.2651,1769.2966,0.170426,-365.947948,-365.938389,-365.937445,-365.983787,34.984,-1937.0625521721,-1948.8402685931,-1960.102172616,-1803.5593849131 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-gdb_64977,CC1(CC1)C(=O)CC=O,3.57617,0.9157,0.79352,4.154,77.26,-0.2454,-0.0276,0.2178,1453.2902,0.15587,-423.04536,-423.035563,-423.034619,-423.081585,34.882,-1873.7845446121,-1884.5237336381,-1895.1926416561,-1747.0051362881 -gdb_64978,CC1(CC1)C(=O)NC=N,3.57304,0.97544,0.81928,2.0163,81.89,-0.2551,-0.016,0.2391,1419.2691,0.159245,-419.24183,-419.232534,-419.23159,-419.276266,34.382,-1836.1961280031,-1847.249071529,-1857.917979547,-1707.9339159121 -gdb_64979,CC1(CC1)C(=O)NC=O,3.5649,1.03718,0.8619,5.7646,75.73,-0.2468,-0.029,0.2179,1339.8091,0.146346,-439.127791,-439.11855,-439.117606,-439.162491,33.53,-1776.9065676471,-1787.1054714241,-1797.1813834371,-1655.5475820651 -gdb_64980,CC1(CC1)C(=O)OC=N,3.60919,1.01937,0.85193,1.3329,76.76,-0.2731,-0.0225,0.2506,1363.0305,0.14601,-439.113809,-439.104491,-439.103547,-439.14862,33.495,-1768.1327368091,-1778.2833223931,-1788.359234406,-1646.8434047261 -gdb_64981,CC1(CN1)C(=N)NC=O,3.35016,1.09454,0.9023,4.6634,75.27,-0.2471,-0.0194,0.2277,1295.4002,0.148141,-435.280301,-435.27133,-435.270386,-435.314275,32.96,-1711.732855398,-1722.100559096,-1732.176471109,-1589.558108116 -gdb_64982,CC1(CN1)C(=N)OC=O,2.5152,1.21573,1.06528,3.3042,70.94,-0.2687,-0.0208,0.2479,1197.0752,0.134087,-455.140763,-455.131412,-455.130467,-455.175935,32.876,-1636.442443051,-1645.683140585,-1655.165429084,-1521.757015684 -gdb_64983,CC1(CN1)C(=O)CC=O,2.90281,1.03035,0.86343,4.1515,74.23,-0.2432,-0.0352,0.208,1362.5048,0.144719,-439.08586,-439.076239,-439.075295,-439.121637,34.005,-1750.5944877681,-1760.554938125,-1770.630850138,-1629.911329379 -gdb_64984,CC1(CN1)C(=O)NC=N,3.34839,1.08211,0.8997,4.7584,76.76,-0.2342,-0.0122,0.222,1315.2297,0.147621,-435.273478,-435.2642,-435.263256,-435.308002,33.453,-1707.4513614911,-1717.6264199261,-1727.702331939,-1585.621744159 -gdb_64985,CC1(CN1)C(=O)NC=O,3.36736,1.08209,0.89871,5.9839,71.67,-0.245,-0.0294,0.2155,1290.1293,0.135122,-455.173414,-455.164304,-455.16336,-455.207837,32.466,-1656.93123941,-1666.323166613,-1675.806082621,-1541.775807802 -gdb_64986,CC1(CN1)C(=O)OC=N,3.67525,1.01688,0.85049,1.7788,72.94,-0.2611,-0.0287,0.2324,1345.1506,0.134554,-455.148632,-455.139433,-455.138489,-455.183527,32.645,-1641.3803113721,-1650.716390274,-1660.199306282,-1526.521064012 -gdb_64987,CC1(CO1)C(=N)NC=O,3.38489,1.10189,0.90732,3.4223,71.32,-0.2559,-0.0283,0.2275,1272.6628,0.13512,-455.161303,-455.152347,-455.151403,-455.195338,32.422,-1649.331477911,-1658.8200415,-1668.302957508,-1533.9325728111 -gdb_64988,CC1(CO1)C(=N)OC=O,2.51572,1.2524,1.06982,2.7961,67.38,-0.2856,-0.0322,0.2534,1169.7783,0.121174,-475.021979,-475.012676,-475.011732,-475.057144,32.251,-1574.17535249,-1582.557617712,-1591.447537715,-1466.2230966931 -gdb_64989,CC1(CO1)C(=O)CC=O,2.54836,1.28807,1.00044,0.6317,70.21,-0.2569,-0.0571,0.1998,1202.9011,0.132259,-458.968549,-458.959085,-458.958141,-459.003693,33.139,-1689.2517179641,-1698.42213449,-1707.905050498,-1574.9089105111 -gdb_64990,CC1(CO1)C(=O)NC=N,3.38006,1.08764,0.90504,3.6814,72.71,-0.2425,-0.0212,0.2213,1292.7885,0.134656,-455.154448,-455.145198,-455.144253,-455.189009,32.889,-1645.0299037161,-1654.333979659,-1663.816268158,-1529.96106835 -gdb_64991,CC1(CO1)C(=O)NC=O,3.40204,1.08662,0.90376,4.6161,67.73,-0.2536,-0.0388,0.2147,1268.3032,0.122136,-475.05383,-475.044745,-475.043801,-475.088295,31.906,-1594.1621416491,-1602.681203833,-1611.571123836,-1485.7706295521 -gdb_64992,CC1(CO1)C(=O)OC=N,3.7301,1.01748,0.84902,1.4769,69.18,-0.2773,-0.0386,0.2387,1326.461,0.121612,-475.030077,-475.020936,-475.019992,-475.065045,31.976,-1579.2569203721,-1587.7408420521,-1596.6307620551,-1471.181045302 -gdb_64993,C1CC1(C(=O)NC=O)N,3.43004,1.06765,0.87414,4.8192,71.73,-0.2469,-0.0305,0.2164,1301.1665,0.135253,-455.171287,-455.161983,-455.161039,-455.206215,33.314,-1655.5965277671,-1664.8667182241,-1674.349634232,-1540.757988204 -gdb_64994,NC1(CC1)C(=O)OC=N,3.69968,1.0162,0.85383,0.4823,73.11,-0.2488,-0.0251,0.2238,1340.7616,0.13521,-455.158749,-455.149582,-455.148637,-455.193403,33.033,-1647.728819925,-1657.084979115,-1666.567267614,-1532.718342896 -gdb_64995,C1CC1(C(=N)NC=O)O,3.65437,1.0479,0.88086,4.0803,71.82,-0.2503,-0.0231,0.2273,1295.6413,0.135687,-455.161242,-455.152459,-455.151515,-455.195153,32.662,-1649.2931998621,-1658.890322508,-1668.373238516,-1533.8164836461 -gdb_64996,OC1(CC1)C(=N)OC=O,3.60705,1.02235,0.87258,1.4981,68.57,-0.2662,-0.0301,0.2361,1300.3246,0.121706,-475.025977,-475.016964,-475.016019,-475.060603,32.471,-1576.6841334721,-1585.248376304,-1594.137668798,-1468.3936503241 -gdb_64997,C1CC1(C(=O)CC=O)O,3.77592,0.91425,0.79749,3.6812,70.42,-0.2467,-0.0319,0.2148,1408.5362,0.13192,-458.970222,-458.960694,-458.95975,-459.00591,33.822,-1690.3015405211,-1699.431796471,-1708.914712479,-1576.300097964 -gdb_64998,C1CC1(C(=O)NC=N)O,3.68249,1.04345,0.87356,4.4845,73.69,-0.2364,-0.0142,0.2222,1315.299,0.135303,-455.155973,-455.146928,-455.145984,-455.190238,33.103,-1645.9868549411,-1655.419570229,-1664.902486237,-1530.7322769111 -gdb_64999,C1CC1(C(=O)NC=O)O,3.70501,1.04121,0.87302,5.3629,68.68,-0.247,-0.0315,0.2155,1290.4904,0.122813,-475.055816,-475.046949,-475.046004,-475.089957,32.105,-1595.4083745231,-1604.064233669,-1612.953526163,-1486.8135495101 -gdb_65000,OC1(CC1)C(=O)OC=N,3.75205,1.02067,0.86241,1.1676,70.01,-0.2601,-0.03,0.2301,1317.4778,0.121979,-475.035656,-475.02657,-475.025625,-475.070113,32.502,-1582.7577930831,-1591.276227758,-1600.165520252,-1474.3612609141 -gdb_65001,CC1(CC1)C(C#C)C#C,1.89432,1.67139,1.04365,0.4598,86.3,-0.2617,0.0316,0.2933,1204.3553,0.155686,-348.670145,-348.66037,-348.659426,-348.704402,37.219,-1911.685460703,-1922.4397099451,-1933.108617963,-1784.1831620111 -gdb_65002,CC1(CC1)C(C#C)C#N,1.91673,1.67512,1.05102,3.7249,81.15,-0.2838,0.0115,0.2953,1178.0105,0.145299,-364.777142,-364.767676,-364.766732,-364.811357,35.173,-1830.2228698321,-1840.2818391021,-1850.357751115,-1709.0715897291 -gdb_65003,CC1(CC1)C(C#N)C#N,1.91597,1.69545,1.05841,4.3918,76.18,-0.3089,-0.0106,0.2983,1151.5988,0.134942,-380.881041,-380.871926,-380.870982,-380.915091,33.163,-1746.816256079,-1756.2063007551,-1765.689216763,-1631.9388109581 -gdb_65004,CC1(CN1)C(C#C)C#C,1.96503,1.50019,1.08468,1.678,82.83,-0.2485,0.0339,0.2824,1192.5437,0.144362,-364.71306,-364.70335,-364.702405,-364.74743,36.367,-1790.010838094,-1799.9166951681,-1809.991979672,-1668.956821886 -gdb_65005,CC1(CN1)C(C#C)C#N,1.9864,1.50074,1.09217,3.5294,77.8,-0.2642,0.0136,0.2778,1166.7707,0.133963,-380.820053,-380.810661,-380.809717,-380.854397,34.317,-1708.545737187,-1717.76196187,-1727.244877878,-1593.852779712 -gdb_65006,CC1(CO1)C(C#C)C#C,1.97506,1.50383,1.08922,1.5743,79.1,-0.2612,0.0296,0.2908,1174.016,0.131465,-384.595602,-384.585938,-384.584994,-384.630068,35.674,-1728.575824467,-1737.621994211,-1747.104910219,-1614.319613256 -gdb_65007,CC1(CO1)C(C#C)C#N,1.99484,1.50503,1.0962,2.1312,74.18,-0.2826,0.0087,0.2914,1148.5616,0.121113,-400.701592,-400.692273,-400.691329,-400.735933,33.609,-1646.4813320331,-1654.854812129,-1663.744732132,-1538.524056164 -gdb_65008,C#CC(C#C)C1(CC1)O,1.90419,1.72363,1.05188,1.0322,79.23,-0.2539,0.0251,0.279,1155.915,0.132085,-384.596536,-384.587125,-384.586181,-384.630441,35.872,-1729.1619178731,-1738.366847394,-1747.849763402,-1614.5536741131 -gdb_65009,OC1(CC1)C(C#C)C#N,1.93035,1.72158,1.0597,3.1974,74.21,-0.2746,0.005,0.2796,1130.0168,0.121704,-400.702477,-400.693385,-400.692441,-400.736305,33.838,-1647.0366774981,-1655.5526021371,-1664.44252214,-1538.7574895121 -gdb_65010,CC1(CC1)C(C=O)C#C,1.82394,1.68326,1.00867,2.3302,81.77,-0.2479,-0.0313,0.2166,1215.409,0.155623,-385.852169,-385.842304,-385.841359,-385.887371,36.129,-1889.2313061561,-1899.9284520791,-1910.596732588,-1762.065979797 -gdb_65011,CC1(CC1)C(C=O)C#N,1.81399,1.71782,1.02423,3.0316,76.53,-0.2703,-0.0517,0.2186,1183.9979,0.145286,-401.957898,-401.94839,-401.947446,-401.992858,34.112,-1806.9730338731,-1817.0050202561,-1827.080932269,-1686.0332243031 -gdb_65012,CC1(CN1)C(C=O)C#C,2.24362,1.33777,1.06883,3.1803,77.86,-0.2433,-0.0254,0.2179,1197.3344,0.14426,-401.894077,-401.884359,-401.883414,-401.928996,35.175,-1766.924781984,-1776.8249914771,-1786.900275981,-1645.959244545 -gdb_65013,CC1(CN1)C(C=O)C#N,2.27214,1.34249,1.07929,5.113,72.81,-0.2634,-0.0447,0.2187,1170.0492,0.133967,-418.000501,-417.991134,-417.99019,-418.035241,33.143,-1685.102628456,-1694.333913355,-1703.816829363,-1570.402140873 -gdb_65014,CC1(CO1)C(C=O)C#C,1.88638,1.49436,1.06221,3.7181,74.8,-0.2534,-0.0372,0.2162,1188.6472,0.131381,-421.774879,-421.765151,-421.764207,-421.810393,34.57,-1704.3979026971,-1713.403284356,-1722.886200364,-1590.543297246 -gdb_65015,CC1(CO1)C(C=O)C#N,2.29153,1.34168,1.08091,4.0273,69.16,-0.2778,-0.0512,0.2266,1152.6374,0.120997,-437.881807,-437.872479,-437.871535,-437.916627,32.509,-1622.8920137051,-1631.259218711,-1640.149138714,-1514.979290975 -gdb_65016,OC1(CC1)C(C=O)C#C,1.9637,1.7238,1.07824,2.3409,74.07,-0.2543,-0.0441,0.2102,1128.625,0.132372,-421.780946,-421.77178,-421.770836,-421.814892,34.286,-1708.2049998,-1717.5630415171,-1727.045957525,-1593.3664602371 -gdb_65017,OC1(CC1)C(C=O)C#N,2.19515,1.49295,1.05926,4.564,68.98,-0.2697,-0.0496,0.2201,1133.8295,0.121289,-437.879686,-437.870443,-437.869499,-437.914374,32.969,-1621.5610671161,-1629.9816103871,-1638.87153039,-1513.565513198 -gdb_65018,CC1(CC1)C(C=O)C=O,2.04531,1.37027,1.05771,3.84,75.82,-0.2478,-0.0358,0.212,1223.0413,0.155451,-423.025035,-423.015169,-423.014225,-423.060861,34.975,-1861.0304241871,-1871.7263150921,-1882.3952231101,-1734.0006397721 -gdb_65019,CC1(CC1)N(C=N)C=O,2.14179,1.45863,1.12089,1.9379,78.52,-0.2537,-0.021,0.2327,1173.324,0.158568,-419.223863,-419.214648,-419.213704,-419.257675,34.216,-1824.9216738,-1836.0254455551,-1846.6943535731,-1696.267896093 -gdb_65020,CC1(CC1)N(C=O)C=O,2.54759,1.23743,1.07253,5.9775,73.82,-0.2483,-0.0344,0.214,1201.2502,0.145257,-439.11137,-439.102056,-439.101112,-439.145623,33.65,-1766.6022423581,-1776.7553379781,-1786.831249991,-1644.962760253 -gdb_65021,CC1(CN1)C(C=O)C=O,2.14394,1.40195,1.09086,2.5548,72.21,-0.2493,-0.0397,0.2096,1172.3234,0.144303,-439.072854,-439.063176,-439.062232,-439.108334,33.947,-1742.4331057141,-1752.3577880581,-1762.433700071,-1621.563577152 -gdb_65022,CC1(CO1)C(C=O)C=O,2.10851,1.39818,1.06377,1.4257,68.66,-0.2566,-0.0453,0.2112,1172.554,0.131164,-458.95524,-458.945555,-458.94461,-458.990973,33.429,-1680.9002006831,-1689.9319377201,-1699.4142262191,-1566.926996031 -gdb_65023,C1CC1(C(C=O)C=O)O,2.03143,1.67287,1.10399,1.9142,68.69,-0.2581,-0.0515,0.2066,1109.3935,0.132483,-458.956071,-458.946932,-458.945988,-458.990618,33.023,-1681.4216606621,-1690.7960176131,-1700.2789336211,-1566.704230336 -gdb_65024,CC1(CCC1)C2(CC2)C,2.62844,1.31816,1.13627,0.0752,91.78,-0.254,0.0806,0.3347,1250.0499,0.228906,-352.336064,-352.326543,-352.325599,-352.369881,38.374,-2328.5277667321,-2344.7727197241,-2358.999603772,-2160.6364787641 -gdb_65025,CC1(CC1)C1(C)CCO1,2.3956,1.47253,1.29098,1.5858,84.51,-0.2429,0.0833,0.3262,1151.7021,0.204619,-388.271203,-388.261676,-388.260732,-388.305107,36.964,-2151.4936726341,-2165.9571275751,-2178.998019613,-1996.7719160491 -gdb_65026,CC1(CC1)C2(COC2)C,2.55332,1.40675,1.16631,1.774,84.22,-0.2422,0.078,0.3203,1184.0472,0.20502,-388.25581,-388.246352,-388.245408,-388.290081,36.594,-2141.8344265971,-2156.3411796591,-2169.382071697,-1987.3429658151 -gdb_65027,CC1(CC1)C2(CCC2)O,2.55248,1.45061,1.19835,1.4349,84.85,-0.2446,0.0699,0.3145,1168.2324,0.205082,-388.269398,-388.260107,-388.259163,-388.302738,37.333,-2150.3610188891,-2164.9725659541,-2178.013457992,-1995.285347228 -gdb_65028,CC1(CC1)C2(COC2)O,2.64208,1.4453,1.19245,0.6832,77.79,-0.2518,0.0622,0.314,1130.0261,0.181055,-424.188112,-424.178869,-424.177924,-424.222077,35.573,-1963.0200894661,-1975.8840239661,-1987.7382964851,-1821.4515490301 -gdb_65029,CC1(CCC1)C2(CC2)O,2.71535,1.34933,1.15965,1.3053,85.14,-0.2339,0.0696,0.3035,1196.8776,0.204282,-388.263621,-388.253879,-388.252935,-388.298295,37.776,-2146.7358993961,-2161.0644399021,-2174.10533194,-1992.4973247411 -gdb_65030,CC1(CCO1)C1(O)CC1,2.43134,1.50037,1.31772,1.2342,77.49,-0.2385,0.0704,0.309,1101.432,0.179961,-424.194423,-424.184672,-424.183728,-424.229178,36.392,-1966.980298765,-1979.525458693,-1991.380358721,-1825.907490439 -gdb_65031,CC1(CN1)C1(C)CCO1,2.39358,1.46796,1.32515,1.5519,81.14,-0.2327,0.0775,0.3101,1127.7603,0.193364,-404.31286,-404.303405,-404.302461,-404.347037,36.072,-2029.029643703,-2042.6490990391,-2055.096995072,-1880.856571042 -gdb_65032,CC1(CN1)C1(O)CCC1,2.32455,1.50677,1.31306,0.7055,81.14,-0.2397,0.072,0.3117,1123.9233,0.193513,-404.313813,-404.304488,-404.303544,-404.347355,36.62,-2029.62765978,-2043.328691286,-2055.776587319,-1881.056118904 -gdb_65033,CC1(CN1)C1(O)COC1,2.51904,1.42388,1.2585,2.0841,74.01,-0.2449,0.064,0.3089,1108.4487,0.169573,-440.231147,-440.221881,-440.220937,-440.265355,34.809,-1841.4207679371,-1853.381089477,-1864.6429935,-1706.382086155 -gdb_65034,CC1(CO1)C1(C)CCC1,2.4901,1.37907,1.23212,1.6617,84.46,-0.2584,0.0821,0.3405,1181.7091,0.204338,-388.269932,-388.260361,-388.259416,-388.303876,37.067,-2150.696108695,-2165.13195324,-2178.172217769,-1995.99945247 -gdb_65035,CC1(CO1)C1(C)CCO1,2.48249,1.44205,1.31097,3.0556,77.34,-0.2409,0.0795,0.3204,1116.5194,0.180315,-424.194952,-424.185507,-424.184563,-424.229155,35.482,-1967.3122510261,-1980.049428708,-1991.904328736,-1825.893057732 -gdb_65036,CC1(CO1)C1(C)COC1,2.4907,1.40441,1.24534,3.0903,77.11,-0.2429,0.0673,0.3102,1135.379,0.180618,-424.187289,-424.177918,-424.176974,-424.22133,35.201,-1962.5036495591,-1975.287262907,-1987.142162935,-1820.9827998071 -gdb_65037,CC1(CO1)C1(O)CCC1,2.57094,1.39944,1.24002,1.5055,77.55,-0.2573,0.0621,0.3194,1138.4114,0.180281,-424.196799,-424.187292,-424.186348,-424.230878,36.179,-1968.4712601491,-1981.169532273,-1993.024432301,-1826.974255739 -gdb_65038,CC1(CO1)C1(O)COC1,2.53702,1.44024,1.26543,2.0448,70.3,-0.2532,0.0593,0.3125,1087.422,0.156652,-460.114181,-460.104951,-460.104007,-460.148395,34.18,-1780.2944887381,-1791.3888478581,-1802.0577558761,-1651.997136143 -gdb_65039,CC1(COC1)C2(CC2)O,2.74892,1.37259,1.16358,3.2162,77.69,-0.2352,0.0636,0.2988,1150.082,0.180569,-424.182133,-424.172571,-424.171627,-424.217059,35.908,-1959.2682131551,-1971.931972284,-1983.786872312,-1818.302708868 -gdb_65040,C1CC(C1)(C2(CC2)O)O,2.81078,1.36823,1.18276,0.1104,78.34,-0.2312,0.0672,0.2984,1148.914,0.179909,-424.193947,-424.184069,-424.183125,-424.229496,37.031,-1966.681604481,-1979.147070766,-1991.001970794,-1826.107038301 -gdb_65041,C1CC1(C2(COC2)O)O,2.76422,1.42913,1.20274,1.5434,70.99,-0.2528,0.0574,0.3102,1091.6778,0.157038,-460.114546,-460.105473,-460.104529,-460.148419,34.568,-1780.5235295231,-1791.7164075561,-1802.3853155741,-1652.0121963591 -gdb_65042,CC1(CC1)C2(CC2)C#C,2.15201,1.68542,1.11967,0.6965,88.45,-0.2333,0.0524,0.2857,1167.6088,0.180595,-349.896294,-349.88688,-349.885935,-349.931255,36.954,-2053.2533736301,-2066.0112591091,-2077.865531628,-1912.8218795021 -gdb_65043,CC1(CC1)C2(CC2)C#N,2.16139,1.70234,1.12954,4.07,83.04,-0.2621,0.0348,0.2969,1140.6937,0.170473,-366.005084,-365.996053,-365.995109,-366.039102,34.767,-1972.9159063961,-1985.0249475691,-1996.286851592,-1838.2700452481 -gdb_65044,CC1(CC1)C1(CN1)C#C,2.22955,1.51397,1.21773,1.9155,84.68,-0.2432,0.0431,0.2863,1139.6269,0.168973,-365.936818,-365.927469,-365.926525,-365.970787,36.164,-1930.0783770021,-1941.9878703131,-1953.249774336,-1795.4017679131 -gdb_65045,CC1(CC1)C1(CN1)C#N,2.24675,1.5231,1.22335,4.9748,79.34,-0.2701,0.0234,0.2934,1114.62,0.158824,-382.044276,-382.035305,-382.034361,-382.077942,34.003,-1848.9050677801,-1860.1625792401,-1870.831487258,-1720.4156974311 -gdb_65046,CC1(CC1)C1(CO1)C#C,2.27564,1.53359,1.22073,1.6558,81.17,-0.2596,0.0249,0.2845,1118.8691,0.156332,-385.822311,-385.813079,-385.812135,-385.855993,35.337,-1870.4951424341,-1881.5895015541,-1892.258409572,-1742.3760023951 -gdb_65047,CC1(CC1)C1(CO1)C#N,2.29185,1.54278,1.22539,3.8754,75.98,-0.2884,0.0035,0.2919,1094.4643,0.146085,-401.927664,-401.918792,-401.917847,-401.961158,33.246,-1788.0009267671,-1798.4320088741,-1808.507293378,-1666.1411890031 -gdb_65048,CC1(CN1)C1(CC1)C#N,2.28986,1.51255,1.21507,3.7059,79.58,-0.2606,0.0343,0.2949,1114.2633,0.159179,-382.053141,-382.044232,-382.043288,-382.086641,33.848,-1854.467935065,-1865.7643520831,-1876.433260101,-1725.874398222 -gdb_65049,CC1(CN1)C1(CN1)C#C,2.32112,1.52594,1.20297,2.6118,81.23,-0.2391,0.0399,0.279,1117.2761,0.158207,-381.982728,-381.973628,-381.972684,-382.016246,35.02,-1810.283143848,-1821.4597066471,-1832.128614665,-1681.7009021671 -gdb_65050,CC1(CN1)C1(CN1)C#N,2.33418,1.53954,1.20741,4.8162,75.88,-0.2625,0.02,0.2826,1091.8968,0.147927,-398.089999,-398.081243,-398.080299,-398.123405,32.907,-1728.992490443,-1739.495736085,-1749.571648098,-1606.717341721 -gdb_65051,CC1(CN1)C1(CO1)C#C,2.30615,1.50258,1.24083,2.2427,77.67,-0.2476,0.0251,0.2727,1099.9514,0.145122,-401.863514,-401.854428,-401.853484,-401.897167,34.404,-1747.746224417,-1758.043019598,-1768.118931611,-1625.9862605841 -gdb_65052,CC1(CN1)C1(CO1)C#N,2.31891,1.50993,1.24875,3.6672,72.5,-0.2657,0.0036,0.2694,1075.2421,0.134811,-417.968812,-417.960061,-417.959117,-418.002326,32.335,-1665.2174957551,-1674.8353261981,-1684.318242206,-1549.747682138 -gdb_65053,CC1(CO1)C1(CC1)C#C,2.30776,1.50606,1.2133,0.9947,81.21,-0.2454,0.0454,0.2909,1120.2933,0.156336,-385.827937,-385.818673,-385.817729,-385.861648,35.463,-1874.0255080681,-1885.0997869,-1895.768694918,-1745.92456579 -gdb_65054,CC1(CO1)C1(CC1)C#N,2.32185,1.51463,1.21935,2.5069,75.89,-0.2833,0.0263,0.3097,1095.0521,0.146216,-401.935754,-401.926864,-401.92592,-401.969341,33.23,-1793.077474577,-1803.4972615221,-1813.573173535,-1671.27609515 -gdb_65055,CC1(CO1)C1(CN1)C#C,2.37269,1.56906,1.16278,2.7778,77.56,-0.2497,0.034,0.2837,1105.822,0.144968,-401.859978,-401.850931,-401.849987,-401.893802,34.429,-1745.5273525931,-1755.848620625,-1765.924532638,-1623.874692799 -gdb_65056,CC1(CO1)C1(CN1)C#N,2.38291,1.58653,1.16786,5.3548,72.25,-0.2779,0.0127,0.2906,1079.9025,0.134738,-417.966318,-417.957631,-417.956687,-417.99992,32.313,-1663.6524883091,-1673.310479328,-1682.793395336,-1548.237895484 -gdb_65057,CC1(CO1)C1(CO1)C#C,2.3346,1.50396,1.24794,2.523,73.97,-0.262,0.0181,0.2801,1080.6934,0.132144,-421.745993,-421.736936,-421.735992,-421.779716,33.773,-1686.2716777231,-1695.698117921,-1705.181033929,-1571.293203653 -gdb_65058,CC1(CO1)C1(CO1)C#N,2.34643,1.50908,1.25656,2.6084,68.88,-0.2861,-0.0041,0.282,1056.3859,0.121801,-437.850183,-437.841458,-437.840513,-437.883813,31.717,-1603.0476690891,-1611.793262022,-1620.682554516,-1494.388210649 -gdb_65059,NC1(CC1)C1(CN1)C#N,2.18654,1.7569,1.1488,5.6575,76.1,-0.2558,0.027,0.2827,1087.7727,0.148189,-398.091447,-398.082658,-398.081714,-398.124808,33.548,-1729.9011234751,-1740.38366132,-1750.459573333,-1607.597736848 -gdb_65060,NC1(CC1)C1(CO1)C#N,2.32314,1.56185,1.23311,3.9653,72.3,-0.2462,0.0052,0.2515,1068.8161,0.134772,-417.969366,-417.960406,-417.959462,-418.003123,33.125,-1665.565135741,-1675.051816803,-1684.534732811,-1550.2478068111 -gdb_65061,C#CC1(CC1)C2(CC2)O,2.18373,1.70899,1.13567,1.1359,81.65,-0.2362,0.0456,0.2818,1119.7403,0.156787,-385.824612,-385.815523,-385.814578,-385.857994,35.841,-1871.9390406431,-1883.12313355,-1893.791414059,-1743.631647904 -gdb_65062,C1CC1(C#N)C2(CC2)O,2.19529,1.72219,1.14476,3.6104,76.35,-0.2656,0.0278,0.2934,1093.7629,0.146608,-401.932796,-401.924056,-401.923112,-401.966113,33.639,-1791.2213029551,-1801.7352162501,-1811.811128263,-1669.250496098 -gdb_65063,OC1(CC1)C1(CN1)C#C,2.19423,1.73826,1.14335,1.6968,77.92,-0.238,0.0352,0.2732,1095.3801,0.145639,-401.86317,-401.854239,-401.853294,-401.896493,34.807,-1747.5303613211,-1757.924420397,-1767.999704901,-1625.5633195181 -gdb_65064,OC1(CC1)C1(CN1)C#N,2.20243,1.75412,1.15328,4.3544,72.68,-0.2627,0.016,0.2787,1069.3856,0.135326,-417.969953,-417.961348,-417.960403,-418.003225,32.709,-1665.933483524,-1675.6429302811,-1685.12521878,-1550.311812729 -gdb_65065,OC1(CC1)C1(CO1)C#C,2.32207,1.57834,1.22139,1.2064,74.22,-0.2549,0.0167,0.2716,1073.578,0.132634,-421.746295,-421.737366,-421.736421,-421.779724,34.11,-1686.461185441,-1695.9679467911,-1705.45023529,-1571.2982237251 -gdb_65066,OC1(CC1)C1(CO1)C#N,2.33786,1.57795,1.22925,2.6738,69.03,-0.2791,-0.003,0.2762,1050.6721,0.122254,-437.850771,-437.84216,-437.841216,-437.884108,32.09,-1603.4166443811,-1612.2337733401,-1621.123693343,-1494.5733258041 -gdb_65067,CC1(CC1)C2(CC2)C=O,2.53295,1.41731,1.06779,2.8249,82.87,-0.2484,-0.0227,0.2257,1197.2866,0.181089,-387.075178,-387.065979,-387.065035,-387.10928,35.503,-2028.8288408231,-2041.7210132281,-2053.575913256,-1887.6022927921 -gdb_65068,CC1(CC1)C1(CN1)C=O,2.03984,1.65462,1.25959,2.9155,78.95,-0.2453,-0.0232,0.2222,1110.65,0.169331,-403.120135,-403.110918,-403.109974,-403.154043,34.857,-1908.4355915921,-1920.4272885821,-1931.689192605,-1773.4646807821 -gdb_65069,CC1(CC1)C1(CO1)C=O,2.07496,1.67441,1.25075,2.23,75.69,-0.2539,-0.0375,0.2164,1094.0786,0.156646,-423.003366,-422.994267,-422.993323,-423.037114,34.048,-1847.4329316661,-1858.6101219741,-1869.279029992,-1719.099183549 -gdb_65070,CC1(CN1)C1(CC1)C=O,2.62245,1.30818,1.16021,3.295,79.37,-0.2478,-0.0214,0.2264,1164.0906,0.169512,-403.125453,-403.116222,-403.115278,-403.159428,34.706,-1911.772684454,-1923.7555963181,-1935.017500341,-1776.843816747 -gdb_65071,CC1(CN1)C1(CN1)C=O,2.0677,1.67975,1.25503,3.736,75.62,-0.2414,-0.0234,0.218,1090.5553,0.158126,-419.161028,-419.151973,-419.151028,-419.194968,33.872,-1785.492145785,-1796.69631898,-1807.364599489,-1656.9186892301 -gdb_65072,CC1(CN1)C1(CO1)C=O,2.08386,1.69466,1.26746,3.2561,72.27,-0.2436,-0.0365,0.2071,1070.8442,0.14534,-439.043339,-439.03439,-439.033446,-439.076962,33.131,-1723.912177579,-1734.294313984,-1744.370225997,-1601.877364804 -gdb_65073,CC1(CO1)C1(CC1)C=O,2.66823,1.31164,1.16011,2.0166,75.59,-0.2537,-0.0278,0.2259,1144.8861,0.156539,-423.008561,-422.999347,-422.998403,-423.042643,34.088,-1850.6928409211,-1861.797867694,-1872.466775712,-1722.56868081 -gdb_65074,CC1(CO1)C1(CN1)C=O,2.08069,1.68559,1.25908,4.2262,72.03,-0.2523,-0.029,0.2233,1073.8452,0.145094,-439.042371,-439.033307,-439.032363,-439.076603,33.275,-1723.3047488671,-1733.614721737,-1743.69063375,-1601.652089073 -gdb_65075,CC1(CO1)C1(CO1)C=O,2.10236,1.70604,1.26427,3.8137,68.62,-0.2599,-0.0429,0.217,1054.8121,0.132395,-458.925112,-458.916184,-458.91524,-458.958888,32.489,-1661.9946095311,-1671.501370881,-1680.984286889,-1546.7933697661 -gdb_65076,C1CC1(C=O)C2(CC2)O,2.58337,1.44239,1.08485,3.5231,76.41,-0.2425,-0.0231,0.2195,1146.4243,0.156388,-423.001338,-422.991955,-422.99101,-423.035917,34.893,-1846.160343414,-1857.1593211661,-1867.827601675,-1718.348055276 -gdb_65077,OC1(CC1)C1(CN1)C=O,2.05575,1.88155,1.16033,2.3026,72.49,-0.246,-0.0273,0.2186,1074.5497,0.146071,-439.045688,-439.036924,-439.03598,-439.078939,33.473,-1725.3861962201,-1735.88442179,-1745.960333803,-1603.1179500971 -gdb_65078,OC1(CC1)C1(CO1)C=O,2.70908,1.3488,1.1665,2.6239,68.53,-0.253,-0.0456,0.2074,1103.4829,0.132286,-458.921782,-458.912633,-458.911689,-458.956173,33.202,-1659.9050045611,-1669.2730864221,-1678.75600243,-1545.089682831 -gdb_65079,CC1(CC1)C12CC(C1)C2,2.97068,1.34266,1.19811,0.1385,89.55,-0.258,0.0876,0.3456,1174.0333,0.206579,-351.100083,-351.091622,-351.090678,-351.133089,34.313,-2180.790185317,-2195.9231923611,-2208.964084399,-2025.760949322 -gdb_65080,CC1(CC1)C12CC(C1)O2,3.0048,1.40351,1.2485,1.7337,82.55,-0.2326,0.0922,0.3248,1114.6284,0.181831,-387.0162,-387.007795,-387.006851,-387.049108,33.423,-1991.8196150211,-2005.2100295721,-2017.0649296,-1849.8438212441 -gdb_65081,CC1(CC1)C12CN(C1)C2,3.05336,1.3251,1.18326,1.9668,85.51,-0.2248,0.0752,0.3001,1162.0932,0.194976,-367.123481,-367.115081,-367.114137,-367.156583,33.492,-2046.8684695551,-2061.1505743951,-2073.598470428,-1898.2768483911 -gdb_65082,CC1(CN1)C12CC(C1)O2,3.08309,1.39497,1.2357,1.1431,78.92,-0.2321,0.0768,0.3089,1099.615,0.170548,-403.055812,-403.047505,-403.04656,-403.088961,32.528,-1868.072330185,-1880.6350603651,-1891.896336879,-1732.625140044 -gdb_65083,CC1(CO1)C12CC(C1)C2,3.06412,1.35579,1.20454,1.6954,82.35,-0.257,0.0901,0.3471,1132.8908,0.182492,-387.025223,-387.016924,-387.01598,-387.058342,32.712,-1997.481628728,-2010.938559233,-2022.793459261,-1855.63823935 -gdb_65084,CC1(CO1)C12CC(C1)O2,3.10886,1.40893,1.24973,2.6715,75.24,-0.2383,0.0867,0.325,1077.7988,0.157716,-422.937795,-422.929577,-422.928633,-422.970848,31.792,-1806.2865390271,-1818.016564764,-1828.685472782,-1677.516672155 -gdb_65085,CC1(CO1)C12CN(C1)C2,3.15181,1.33677,1.18873,2.1829,78.31,-0.2283,0.0761,0.3043,1121.4405,0.170904,-403.047695,-403.039469,-403.038525,-403.080885,31.89,-1862.978839632,-1875.592398041,-1886.854302064,-1727.5573773601 -gdb_65086,OC1(CC1)C12CC(C1)C2,3.07942,1.34905,1.21307,1.2728,82.64,-0.2349,0.0703,0.3051,1128.9114,0.182224,-387.020941,-387.012427,-387.011483,-387.054337,33.565,-1994.79463519,-2008.11665126,-2019.971551288,-1853.125065805 -gdb_65087,OC1(CC1)C12CC(C1)O2,3.10589,1.41111,1.26347,1.1229,75.5,-0.2335,0.0682,0.3017,1069.5259,0.157531,-422.93521,-422.926713,-422.925769,-422.96887,32.617,-1804.6644282621,-1816.2193789881,-1826.888287006,-1676.275459353 -gdb_65088,OC1(CC1)C12CN(C1)C2,3.16723,1.33063,1.19725,2.9373,78.63,-0.2253,0.062,0.2874,1117.2417,0.170655,-403.044049,-403.035616,-403.034672,-403.077544,32.724,-1860.690941818,-1873.174605864,-1884.436509887,-1725.4608697911 -gdb_65089,CC1(CC1)C12CC1CC2,2.97926,1.29402,1.15516,0.2644,89.34,-0.2368,0.0882,0.325,1206.2316,0.206126,-351.118586,-351.109781,-351.108837,-351.15198,35.241,-2192.400984344,-2207.3181282921,-2220.35902033,-2037.615221841 -gdb_65090,CC1(CC1)C12CC1CO2,2.89307,1.46648,1.18277,1.5359,82.66,-0.2241,0.0838,0.3079,1130.9142,0.182002,-387.037849,-387.029323,-387.028379,-387.070803,33.76,-2005.4045573621,-2018.7190433241,-2030.573943352,-1863.4576289991 -gdb_65091,CC1(CC1)C12CC1OC2,3.08544,1.28543,1.14517,1.8595,81.76,-0.2257,0.0821,0.3077,1168.7768,0.181995,-387.032084,-387.023519,-387.022574,-387.065402,33.708,-2001.7869679771,-2015.0769810881,-2026.931253607,-1860.0684528901 -gdb_65092,CC1(CC1)C12CCC1N2,2.95676,1.37174,1.13179,1.3276,85.97,-0.2375,0.0821,0.3196,1181.5161,0.194836,-367.163334,-367.154683,-367.153739,-367.196668,34.353,-2071.8765857321,-2086.0011858131,-2098.449081846,-1923.4305466561 -gdb_65093,CC1(CC1)C12CCC1O2,3.02263,1.3741,1.13701,1.739,82.31,-0.2378,0.0852,0.323,1163.3315,0.181809,-387.04607,-387.037442,-387.036497,-387.079324,33.921,-2010.5633088511,-2023.8137888951,-2035.668061414,-1868.8046331881 -gdb_65094,CC1(CC1)C12CN1CC2,3.03423,1.32,1.19422,1.518,85.54,-0.2279,0.0874,0.3152,1167.9958,0.194609,-367.157835,-367.149185,-367.148241,-367.191009,34.326,-2068.425913741,-2082.5511413311,-2094.999037364,-1919.8794732251 -gdb_65095,CC1(CN1)C12CC1CO2,2.94562,1.36037,1.279,0.9404,78.58,-0.2257,0.0799,0.3056,1106.2411,0.170687,-403.07943,-403.070943,-403.069999,-403.11252,32.883,-1882.892837747,-1895.3426163071,-1906.60452033,-1747.4086245751 -gdb_65096,CC1(CN1)C12CCC1N2,2.96934,1.28806,1.24562,1.0554,82.03,-0.2402,0.0818,0.322,1149.6663,0.183503,-383.205928,-383.197348,-383.196404,-383.239206,33.463,-1950.000532734,-1963.280505701,-1975.135405729,-1807.8967271211 -gdb_65097,CC1(CN1)C12CCC1O2,3.0369,1.28607,1.24323,1.3172,78.47,-0.243,0.0782,0.3212,1135.2637,0.170446,-403.086956,-403.078398,-403.077453,-403.120301,33.019,-1887.615470481,-1900.0206959021,-1911.281972416,-1752.291272104 -gdb_65098,CC1(CN1)C12CN1CC2,2.96742,1.42717,1.17183,1.7972,82.26,-0.2261,0.0766,0.3026,1136.7738,0.183474,-383.200724,-383.192284,-383.19134,-383.233635,33.361,-1946.734975898,-1960.102800125,-1971.957700153,-1804.400874482 -gdb_65099,CC1(CO1)C12CC1CC2,2.93315,1.40511,1.14763,1.5579,82.32,-0.2432,0.0865,0.3297,1152.0399,0.182082,-387.046312,-387.037753,-387.036809,-387.079377,33.648,-2010.7151660291,-2024.008944194,-2035.863844222,-1868.837891165 -gdb_65100,CC1(CO1)C12CC1CO2,2.98779,1.37154,1.27221,1.0295,74.81,-0.2351,0.0727,0.3077,1088.1483,0.157722,-422.96176,-422.953305,-422.952361,-422.994947,32.253,-1821.3247922121,-1832.906098316,-1843.575006334,-1692.6390115461 -gdb_65101,CC1(CO1)C12CC1OC2,3.04356,1.39629,1.13865,2.7081,74.78,-0.2336,0.0673,0.301,1114.8508,0.15789,-422.958438,-422.950098,-422.949154,-422.991522,32.13,-1819.2402073141,-1830.8936769531,-1841.562584971,-1690.489793221 -gdb_65102,CC1(CO1)C12CCC1N2,2.99995,1.29246,1.25053,1.2126,78.24,-0.2523,0.0827,0.335,1130.31,0.170557,-403.0892,-403.080641,-403.079697,-403.122664,32.831,-1889.0236006771,-1901.4281985891,-1912.690102612,-1753.774075871 -gdb_65103,CC1(CO1)C12CCC1O2,3.17636,1.38819,1.15162,2.3061,75.16,-0.2481,0.0685,0.3167,1118.4548,0.157649,-422.969748,-422.961356,-422.960412,-423.0028,32.275,-1826.3373341041,-1837.9581732751,-1848.627081293,-1697.566839723 -gdb_65104,CC1(CO1)C12CN1CC2,2.9915,1.4445,1.18005,2.4372,78.55,-0.2327,0.0747,0.3075,1113.9367,0.170555,-403.084947,-403.076558,-403.075613,-403.117814,32.726,-1886.3548049001,-1898.866079342,-1910.127355856,-1750.730657221 -gdb_65105,OC1(CC1)C12CC1CC2,3.09825,1.3118,1.15778,1.2687,82.55,-0.2387,0.0785,0.3172,1160.9718,0.182498,-387.045141,-387.036652,-387.035708,-387.078064,34.047,-2009.9803529901,-2023.318056785,-2035.172956813,-1868.013971848 -gdb_65106,OC1(CC1)C12CC1CO2,3.00064,1.45462,1.19312,2.0785,75.67,-0.2273,0.0695,0.2968,1089.0832,0.158195,-422.961544,-422.953252,-422.952308,-422.994346,32.651,-1821.1892502681,-1832.8728403391,-1843.541748357,-1692.261878637 -gdb_65107,OC1(CC1)C12CC1OC2,3.07995,1.36602,1.12522,2.0204,74.98,-0.2278,0.0737,0.3015,1120.4163,0.158268,-422.955885,-422.947648,-422.946704,-422.98886,32.505,-1817.6381768371,-1829.3562799031,-1840.025187921,-1688.819364263 -gdb_65108,OC1(CC1)C12CCC1N2,3.08528,1.37895,1.14513,2.5713,79.09,-0.2281,0.0751,0.3032,1133.5963,0.171292,-403.091848,-403.083634,-403.082689,-403.124512,32.924,-1890.6852445091,-1903.3063330261,-1914.56760954,-1754.9337125031 -gdb_65109,OC1(CC1)C12CCC1O2,3.21192,1.34285,1.16348,1.8807,75.54,-0.2424,0.0737,0.3161,1119.3778,0.158018,-422.971004,-422.962659,-422.961715,-423.003909,32.741,-1827.1254854081,-1838.7758175021,-1849.44472552,-1698.2627472041 -gdb_65110,OC1(CC1)C12CN1CC2,2.99249,1.32007,1.28147,2.1372,78.04,-0.2332,0.063,0.2962,1107.0478,0.170717,-403.083145,-403.074674,-403.07373,-403.116205,33.265,-1885.2240336821,-1897.6838523861,-1908.945756409,-1749.72099524 -gdb_65111,CC1(CC1)C2=CCCC2,3.17787,1.09766,0.99113,0.2067,92.1,-0.2217,0.0326,0.2543,1344.8342,0.206613,-351.165996,-351.156896,-351.155951,-351.199989,35.3,-2222.1511860341,-2236.8832148271,-2249.923479356,-2067.7413014221 -gdb_65112,CC1(CC1)C2=CCOC2,3.32636,1.10946,0.98396,1.8352,85.08,-0.2236,0.0217,0.2453,1296.6483,0.182305,-387.08274,-387.073714,-387.07277,-387.117214,33.764,-2033.5740638811,-2046.5747953431,-2058.429695371,-1892.5809491981 -gdb_65113,CC1(CC1)C2=NCCO2,3.34251,1.26661,1.00862,1.1253,81.05,-0.2301,0.0284,0.2585,1231.1208,0.171711,-403.162881,-403.154061,-403.153116,-403.197643,32.506,-1935.2590913061,-1947.4999093691,-1958.761185883,-1800.8240731821 -gdb_65114,CC1(CN1)C1=CCCC1,3.24492,1.11885,0.97656,1.6116,88.85,-0.2179,0.0329,0.2508,1324.0661,0.195412,-367.208234,-367.199311,-367.198367,-367.24203,34.325,-2100.051739832,-2114.0056574651,-2126.453553498,-1951.895609914 -gdb_65115,CC1(CN1)C1=CCOC1,3.39904,1.1285,0.97199,2.3897,81.85,-0.2219,0.0212,0.2431,1275.2351,0.171215,-403.124822,-403.116049,-403.115104,-403.158718,32.728,-1911.376726275,-1923.647037261,-1934.908313775,-1776.3982853571 -gdb_65116,CC1(CN1)C1=NCCO1,3.4093,1.23374,1.03854,1.8464,77.06,-0.2402,0.0223,0.2625,1208.8499,0.160372,-419.199666,-419.19102,-419.190075,-419.233784,31.638,-1809.737838527,-1821.198662903,-1831.866943412,-1681.276078574 -gdb_65117,CC1(CO1)C1=CCCC1,3.28615,1.12841,0.97376,1.7851,84.99,-0.2276,0.0243,0.2519,1303.5196,0.182542,-387.092486,-387.083618,-387.082674,-387.126266,33.676,-2039.6897665951,-2052.789644479,-2064.644544507,-1898.261160666 -gdb_65118,CC1(CO1)C1=CCOC1,3.44288,1.13671,0.97037,1.3253,78.06,-0.2296,0.012,0.2416,1254.5832,0.15827,-423.008463,-422.999733,-422.998788,-423.042381,32.096,-1850.6313450391,-1862.040086168,-1872.708366677,-1722.404273452 -gdb_65119,CC1(CO1)C1=NCCN1,3.39381,1.24481,1.02462,1.7771,77.03,-0.2112,0.0253,0.2364,1207.7564,0.159852,-419.204632,-419.195956,-419.195011,-419.238235,32.321,-1812.854048221,-1824.296047327,-1834.964327836,-1684.069121133 -gdb_65120,CC1(CO1)C1=NCCO1,3.45261,1.24422,1.03476,2.1764,73.31,-0.2465,0.008,0.2545,1189.7519,0.147427,-439.082064,-439.073449,-439.072505,-439.116376,31.01,-1748.212463604,-1758.804188015,-1768.880100028,-1626.61000453 -gdb_65121,C1CC=C(C1)C2(CC2)O,3.31985,1.15858,0.9444,1.3662,86.1,-0.2167,0.0292,0.2459,1301.5261,0.183094,-387.092511,-387.083838,-387.082894,-387.125783,34.061,-2039.7054543201,-2052.927696459,-2064.782596487,-1897.958073819 -gdb_65122,C1CC1(C2=CCOC2)O,3.46159,1.16074,0.94897,1.4509,79.19,-0.223,0.0185,0.2415,1252.344,0.158775,-423.008545,-422.999952,-422.999008,-423.042128,32.512,-1850.6828007771,-1862.177510639,-1872.846418657,-1722.245513675 -gdb_65123,C1CC1(C2=NCCO2)O,3.49169,1.25448,1.02419,2.2565,73.85,-0.2356,0.0213,0.2569,1185.3876,0.147879,-439.085161,-439.076642,-439.075698,-439.119004,31.449,-1750.1558589771,-1760.807824252,-1770.883736265,-1628.2590981821 -gdb_65124,CC1(CC1)C1C2CC1C2,3.18241,1.26064,1.1584,0.1093,89.36,-0.2602,0.0958,0.356,1202.2103,0.206938,-351.090347,-351.082044,-351.0811,-351.123042,33.832,-2174.6807576931,-2189.9129111591,-2202.953803197,-2019.4563663991 -gdb_65125,CC1(CC1)C1C2CC1O2,3.25467,1.24232,1.14555,2.0406,81.59,-0.2323,0.079,0.3113,1172.391,0.182159,-387.001991,-386.993731,-386.992787,-387.034824,32.904,-1982.90333964,-1996.3847429961,-2008.239643024,-1840.8804826881 -gdb_65126,CC1(CN1)C1C2CN1C2,3.3102,1.31447,1.19524,1.4454,82.78,-0.2229,0.078,0.3009,1138.8613,0.184043,-383.1596,-383.151501,-383.150556,-383.192319,32.154,-1920.929295782,-1934.5111005781,-1946.365373097,-1778.474712638 -gdb_65127,CC1(CO1)C1C2CC1C2,3.28867,1.2962,1.17803,1.6316,82.37,-0.2582,0.0943,0.3525,1151.8048,0.182758,-387.017936,-387.009779,-387.008835,-387.050908,32.26,-1992.9089706451,-2006.455007428,-2018.309907456,-1850.973337444 -gdb_65128,CC1(CO1)C1C2CC1O2,3.3649,1.27945,1.16263,1.9442,74.7,-0.2365,0.08,0.3165,1122.1466,0.15806,-422.929413,-422.921334,-422.92039,-422.962415,31.292,-1801.0267585891,-1812.844008077,-1823.512916095,-1672.2248887581 -gdb_65129,CC1(CO1)C1C2CN1C2,3.35325,1.33653,1.20879,1.934,78.93,-0.229,0.0814,0.3104,1112.3193,0.171159,-403.043517,-403.035465,-403.034521,-403.076252,31.488,-1860.3571070301,-1873.079852005,-1884.341756028,-1724.650128163 -gdb_65130,OC1(CC1)C1C2CC1C2,3.31499,1.27047,1.1761,1.2447,82.35,-0.2351,0.0743,0.3094,1153.419,0.182522,-387.012119,-387.003716,-387.002772,-387.045446,33.095,-1989.258750792,-2002.6504203611,-2014.505320389,-1847.545883286 -gdb_65131,OC1(CC1)C1C2CC1O2,3.40741,1.24038,1.15841,1.5553,74.59,-0.2324,0.0686,0.301,1126.532,0.158436,-422.925917,-422.917909,-422.916965,-422.958677,31.74,-1798.8329871251,-1810.694789752,-1821.36369777,-1669.8792601161 -gdb_65132,CC1(CC1)C1C2CCC12,2.85514,1.31069,1.19968,0.2911,88.46,-0.2405,0.0903,0.3307,1188.5861,0.206516,-351.110009,-351.101296,-351.100352,-351.143219,34.83,-2187.018839651,-2201.9937144271,-2215.034606465,-2032.117615492 -gdb_65133,CC1(CC1)C1C2CCN12,2.89639,1.35505,1.23314,1.5522,84.77,-0.2241,0.0875,0.3116,1147.8515,0.194946,-367.147952,-367.139399,-367.138454,-367.180855,33.976,-2062.224242294,-2076.4103382571,-2088.857606781,-1913.5077468391 -gdb_65134,CC1(CC1)C1C2COC12,2.99324,1.34576,1.23949,1.5343,81.25,-0.231,0.0797,0.3107,1125.7089,0.182523,-387.027086,-387.018734,-387.017789,-387.059857,33.12,-1998.6506779951,-2012.0743505231,-2023.928623042,-1856.5889154851 -gdb_65135,CC1(CN1)C1C2CCN12,2.91677,1.40469,1.26825,1.9593,81.53,-0.2217,0.0739,0.2956,1109.5139,0.183717,-383.192307,-383.183914,-383.18297,-383.225172,32.992,-1941.4532326451,-1954.8505497951,-1966.705449823,-1799.090265815 -gdb_65136,CC1(CO1)C1C2CCC12,2.89719,1.40098,1.26033,1.6839,81.48,-0.2427,0.0863,0.3289,1117.1679,0.182328,-387.03947,-387.030936,-387.029992,-387.072855,33.227,-2006.421749451,-2019.731215341,-2031.586115369,-1864.745277467 -gdb_65137,CC1(CO1)C1C2CCN12,2.93916,1.44557,1.29755,1.5652,77.71,-0.2281,0.0841,0.3122,1077.0498,0.170775,-403.07677,-403.06841,-403.067466,-403.109683,32.355,-1881.2236638071,-1893.75313601,-1905.015040033,-1745.628381542 -gdb_65138,CC1(CO1)C1C2COC12,3.00685,1.42378,1.30217,2.57,74.29,-0.2341,0.0789,0.313,1060.5194,0.158339,-422.954417,-422.946223,-422.945278,-422.987422,31.546,-1816.716993625,-1828.462079578,-1839.130360087,-1687.917006321 -gdb_65139,OC1(CC1)C1C2CCC12,3.39322,1.22827,1.14604,1.2975,82.89,-0.2262,0.0648,0.291,1180.8123,0.182233,-387.032264,-387.023523,-387.022579,-387.066144,34.013,-2001.899919597,-2015.0794911241,-2026.934391152,-1860.5340645681 -gdb_65140,OC1(CC1)C1C2CCN12,3.33198,1.29335,1.20294,0.9047,78.5,-0.2254,0.0612,0.2866,1123.9047,0.171251,-403.07193,-403.063704,-403.06276,-403.105085,32.684,-1878.1865202471,-1890.8000786561,-1902.061982679,-1742.74309516 -gdb_65141,OC1(CC1)C1C2COC12,3.01166,1.38571,1.25403,0.8136,74.31,-0.2336,0.0732,0.3068,1076.8042,0.158192,-422.949937,-422.941504,-422.940559,-422.983427,32.352,-1813.905753305,-1825.500864607,-1836.169145116,-1685.4101078661 -gdb_65142,CC1(CC1)C1CC(=N)O1,3.42054,1.14918,1.0083,2.7843,80.45,-0.2614,0.0285,0.2899,1248.0186,0.170588,-403.143781,-403.135017,-403.134073,-403.177382,33.577,-1923.2736694061,-1935.5496279731,-1946.811531996,-1788.1101133331 -gdb_65143,CC1(CC1)C2CC(=O)C2,3.85384,0.9166,0.90907,2.9832,83.13,-0.2377,-0.016,0.2218,1385.0453,0.180985,-387.090073,-387.080954,-387.08001,-387.124409,34.975,-2038.1755873781,-2051.1179605031,-2062.972860531,-1897.0958764531 -gdb_65144,CC1(CC1)C1CC(=O)N1,3.4979,1.08419,0.96167,3.7517,79.61,-0.247,0.0326,0.2796,1281.5419,0.170553,-403.164592,-403.155709,-403.154765,-403.198267,34.079,-1936.3327592051,-1948.5340442011,-1959.795948224,-1801.2156387981 -gdb_65145,CC1(CC1)C1CC(=O)O1,3.43778,1.14952,1.00931,4.0848,75.34,-0.2732,0.0106,0.2838,1224.8122,0.158577,-423.048738,-423.040152,-423.039208,-423.082195,32.561,-1875.9042700141,-1887.4033724391,-1898.072280457,-1747.3879167781 -gdb_65146,CC1(CC1)N2CC(=O)C2,3.65936,1.05823,0.94118,2.6379,80.01,-0.218,-0.0226,0.1953,1295.6084,0.168974,-403.12254,-403.113645,-403.112701,-403.156225,34.07,-1909.9447507371,-1922.1385056251,-1933.400409648,-1774.83390542 -gdb_65147,CC1(CN1)C1CC(=N)O1,3.96762,1.01531,0.99485,2.9019,77.25,-0.2555,0.0282,0.2836,1268.2297,0.159382,-419.184081,-419.175415,-419.174471,-419.21796,32.694,-1799.958110762,-1811.4063849581,-1822.075292976,-1671.3463761581 -gdb_65148,CC1(CN1)C1CC(=O)N1,4.01343,0.97089,0.95542,3.8396,76.38,-0.2468,0.0338,0.2807,1296.0941,0.15945,-419.205807,-419.19702,-419.196076,-419.239704,33.162,-1813.591371296,-1824.9637169031,-1835.632624921,-1684.9909318541 -gdb_65149,CC1(CN1)C1CC(=O)O1,3.98889,1.01752,0.99473,3.8321,72.06,-0.2604,0.0105,0.2708,1243.5833,0.147371,-439.089056,-439.08057,-439.079625,-439.122788,31.679,-1752.6000065321,-1763.2726796041,-1773.347964108,-1630.6335922381 -gdb_65150,CC1(CO1)C1CC(=N)O1,3.55341,1.14354,0.99268,2.6123,73.13,-0.2621,0.0224,0.2845,1219.9432,0.146331,-439.065966,-439.057368,-439.056424,-439.099634,32.034,-1738.1108237221,-1748.713215786,-1758.789127799,-1616.104248852 -gdb_65151,CC1(CO1)C1CC(=O)C1,3.67684,1.04709,0.92158,3.7285,75.76,-0.2414,-0.0157,0.2257,1291.1029,0.156968,-423.019024,-423.010198,-423.009254,-423.052823,33.266,-1857.2584675881,-1868.606967853,-1879.275875871,-1728.95672243 -gdb_65152,CC1(CO1)C1CC(=O)N1,3.57861,1.10593,0.97327,4.9073,72.5,-0.2488,0.0349,0.2837,1234.3875,0.146403,-439.088768,-439.080047,-439.079103,-439.122538,32.517,-1752.4192839401,-1762.944492397,-1773.02040441,-1630.4767149881 -gdb_65153,CC1(CO1)C1CC(=O)O1,3.57074,1.14395,0.99409,4.2863,68.08,-0.2732,0.0041,0.2773,1196.4118,0.134326,-458.970428,-458.962009,-458.961065,-459.003951,31.011,-1690.4308073751,-1700.2569708061,-1709.739886814,-1575.070807833 -gdb_65154,OC1(CC1)C1CC(=N)O1,3.50585,1.15067,1.01618,2.9077,73.25,-0.2607,0.0264,0.2871,1199.8838,0.146715,-439.0667,-439.058181,-439.057237,-439.100174,32.491,-1738.5714153281,-1749.223380603,-1759.299292616,-1616.443103712 -gdb_65155,C1CC1(C2CC(=O)C2)O,4.13856,0.93586,0.93295,4.3188,76.29,-0.2332,-0.01,0.2232,1322.6065,0.156642,-423.015626,-423.006436,-423.005492,-423.050351,34.186,-1855.1261920061,-1866.246278995,-1876.915187013,-1727.4055201821 -gdb_65156,OC1(CC1)C1CC(=O)N1,4.02437,1.01058,0.99884,4.1272,72.96,-0.2464,0.0335,0.28,1245.0113,0.146768,-439.088442,-439.079745,-439.0788,-439.122194,32.992,-1752.2147160061,-1762.7549846791,-1772.830269183,-1630.260851892 -gdb_65157,OC1(CC1)C1CC(=O)O1,3.52329,1.15128,1.01708,3.8275,68.22,-0.2743,0.0082,0.2825,1176.7965,0.134665,-458.971706,-458.963346,-458.962402,-459.005077,31.499,-1691.2327638771,-1701.095950339,-1710.578866347,-1575.7773829671 -gdb_65158,CC1(CC1)C1CC1C#C,2.53366,1.24328,1.08726,0.7458,88.94,-0.2329,0.0485,0.2814,1240.337,0.180961,-349.896567,-349.887216,-349.886272,-349.930524,36.557,-2053.424683587,-2066.2221021331,-2078.077002161,-1912.3631704231 -gdb_65159,CC1(CC1)C1CC1C#N,2.58324,1.24647,1.09329,4.0736,83.6,-0.2614,0.0301,0.2914,1212.1428,0.170729,-366.005637,-365.996628,-365.995684,-366.039653,34.383,-1973.262918873,-1985.3857652441,-1996.647669267,-1838.6158027071 -gdb_65160,CC1(CC1)C1NC1C#C,2.70447,1.20013,1.05649,1.538,85.94,-0.2374,0.0356,0.2731,1241.4143,0.16944,-365.936654,-365.927356,-365.926412,-365.970884,35.716,-1929.975465526,-1941.916961796,-1953.178865819,-1795.4626362861 -gdb_65161,CC1(CC1)C1NC1C#N,2.74977,1.20774,1.06245,4.5928,80.59,-0.2629,0.0153,0.2782,1211.7551,0.159197,-382.043863,-382.034944,-382.034,-382.077797,33.599,-1848.645906563,-1859.9360484911,-1870.604956509,-1720.324708626 -gdb_65162,CC1(CC1)C1OC1C#C,2.87317,1.1807,1.03701,1.7108,82.32,-0.2478,0.0199,0.2677,1233.2986,0.156621,-385.819305,-385.810062,-385.809118,-385.853815,34.954,-1868.60885038,-1879.6963069011,-1890.365214919,-1741.0092877931 -gdb_65163,CC1(CC1)C1OC1C#N,2.90726,1.19553,1.04481,3.7144,77,-0.2753,-0.003,0.2723,1201.0237,0.146361,-401.924441,-401.915585,-401.91464,-401.958415,32.875,-1785.9784652601,-1796.4195875111,-1806.494872015,-1664.4199318161 -gdb_65164,CC1(CC1)N1CC1C#C,2.57571,1.31264,1.15134,0.8463,86.15,-0.2215,0.0347,0.2563,1180.0344,0.168681,-365.929535,-365.920319,-365.919375,-365.963271,35.831,-1925.508228955,-1937.5011809631,-1948.763084986,-1790.6854102691 -gdb_65165,CC1(CC1)N1CC1C#N,2.61574,1.32021,1.16192,3.0111,80.8,-0.2457,0.0137,0.2594,1150.8245,0.158471,-382.03667,-382.02783,-382.026885,-382.070198,33.683,-1844.132234326,-1855.4719494651,-1866.140229974,-1715.556267735 -gdb_65166,CC1(CN1)C1CC1C#N,2.60631,1.25358,1.10036,2.7922,79.84,-0.2514,0.0279,0.2793,1186.2239,0.15951,-382.048297,-382.039471,-382.038527,-382.082064,33.434,-1851.428281469,-1862.7767817341,-1873.445689752,-1723.002289529 -gdb_65167,CC1(CN1)C1NC1C#C,2.46065,1.32988,1.17466,2.721,81.9,-0.229,0.0402,0.2692,1163.6596,0.158035,-381.977065,-381.967911,-381.966967,-382.011043,34.757,-1806.729560381,-1817.8722376941,-1828.541145712,-1678.43597284 -gdb_65168,CC1(CN1)C1NC1C#N,2.73126,1.22615,1.08364,3.1285,76.61,-0.2547,0.0124,0.2671,1178.8439,0.14796,-398.086861,-398.078088,-398.077144,-398.120759,32.663,-1727.023367201,-1737.51594519,-1747.591857203,-1605.056952907 -gdb_65169,CC1(CN1)C1OC1C#C,2.51712,1.32163,1.18771,3.016,78.08,-0.2376,0.0242,0.2617,1144.9157,0.145168,-401.859771,-401.850672,-401.849727,-401.893818,34.023,-1745.39745823,-1755.686095794,-1765.761380298,-1623.884732943 -gdb_65170,CC1(CN1)C1OC1C#N,2.5333,1.34557,1.21294,4.8592,72.96,-0.2546,0.0022,0.2567,1109.0859,0.134997,-417.965521,-417.956833,-417.955889,-417.999169,31.892,-1663.1523636361,-1672.8097271461,-1682.292643154,-1547.766636225 -gdb_65171,CC1(CO1)C1CC1C#C,2.43833,1.4003,1.19165,2.1661,81.39,-0.2394,0.0502,0.2895,1140.4472,0.156741,-385.826203,-385.817036,-385.816092,-385.859962,34.908,-1872.9374074621,-1884.072554667,-1894.741462685,-1744.866585616 -gdb_65172,CC1(CO1)C1CC1C#N,2.46552,1.41049,1.20496,5.412,76.09,-0.2787,0.0308,0.3095,1111.8052,0.146559,-401.934063,-401.925268,-401.924324,-401.967715,32.726,-1792.016356858,-1802.4957571581,-1812.571669171,-1670.255765516 -gdb_65173,CC1(CO1)C1NC1C#C,2.74327,1.20613,1.06717,1.9571,78.13,-0.2482,0.0275,0.2756,1195.6334,0.145245,-401.863359,-401.854264,-401.85332,-401.897541,34.128,-1747.6489605221,-1757.940108122,-1768.016020135,-1626.22094895 -gdb_65174,CC1(CO1)C1NC1C#N,2.79663,1.21205,1.07187,3.3773,72.94,-0.2707,0.0064,0.2771,1167.0397,0.134951,-417.969443,-417.960718,-417.959774,-418.003395,32.039,-1665.6134539341,-1675.247599611,-1684.730515619,-1550.418489259 -gdb_65175,CC1(CO1)C1OC1C#C,2.52934,1.35304,1.2152,2.4355,74.37,-0.256,0.0189,0.2749,1115.0423,0.132366,-421.74362,-421.734604,-421.73366,-421.77757,33.294,-1684.7825988661,-1694.234766933,-1703.717682941,-1569.946569339 -gdb_65176,CC1(CO1)C1OC1C#N,2.5675,1.36161,1.2291,5.1859,69.32,-0.2816,-0.0044,0.2772,1086.3717,0.122065,-437.847825,-437.839181,-437.838237,-437.881587,31.234,-1601.5680028671,-1610.364424029,-1619.254344032,-1492.991375615 -gdb_65177,OC1(CC1)C1CC1C#C,2.7056,1.30928,1.09931,1.3756,82.53,-0.2383,0.0385,0.2768,1176.2578,0.157413,-385.827586,-385.818702,-385.817758,-385.860898,35.027,-1873.805252409,-1885.1179846611,-1895.786892679,-1745.4539340401 -gdb_65178,OC1(CC1)C1CC1C#N,2.72379,1.33312,1.1204,3.8969,76.89,-0.2623,0.023,0.2853,1140.2966,0.147203,-401.93589,-401.927351,-401.926407,-401.969101,32.885,-1793.162815801,-1803.8028584051,-1813.878770418,-1671.1254929901 -gdb_65179,OC1(CC1)C1NC1C#C,2.88222,1.2439,1.07195,2.6249,79.3,-0.2263,0.0316,0.2579,1183.565,0.145826,-401.864773,-401.855918,-401.854974,-401.898323,34.254,-1748.5362582481,-1758.978008008,-1769.053920021,-1626.7116609881 -gdb_65180,OC1(CC1)C1NC1C#N,2.9594,1.24435,1.07148,5.6437,74.2,-0.2486,0.0124,0.261,1158.5463,0.135542,-417.971057,-417.962561,-417.961617,-418.004382,32.188,-1666.62625346,-1676.4040986981,-1685.887014706,-1551.037840642 -gdb_65181,OC1(CC1)C1OC1C#C,2.56959,1.31076,1.17688,1.4286,74.2,-0.2537,0.0188,0.2725,1124.8671,0.132717,-421.74373,-421.73476,-421.733816,-421.777505,33.831,-1684.8516248561,-1694.3326583371,-1703.815574345,-1569.9057812541 -gdb_65182,OC1(CC1)C1OC1C#N,2.5676,1.36139,1.20376,2.2865,68.82,-0.2763,-0.0101,0.2661,1081.3433,0.122455,-437.85023,-437.841643,-437.840699,-437.884076,31.668,-1603.0771620121,-1611.909351187,-1620.79927119,-1494.553245516 -gdb_65183,CC1(CC1)C1CC1C=O,2.65933,1.14639,0.99866,3.3102,83.89,-0.2421,-0.0147,0.2274,1290.0223,0.181067,-387.079233,-387.069913,-387.068969,-387.113517,35.319,-2031.3733898181,-2044.1896336341,-2056.044533662,-1890.2610484251 -gdb_65184,CC1(CC1)C1CN1C=O,3.06375,1.10872,1.03542,3.7358,80.84,-0.2476,0.008,0.2556,1252.8054,0.169881,-403.129962,-403.120819,-403.119875,-403.164108,34.135,-1914.602122535,-1926.6402551911,-1937.902159214,-1779.7805588671 -gdb_65185,CC1(CC1)C1NC1C=O,2.58658,1.21275,0.98242,3.1635,80.08,-0.2476,-0.0259,0.2217,1269.9336,0.169555,-403.116471,-403.107237,-403.106293,-403.151355,34.503,-1906.136398616,-1918.1174279531,-1929.379331976,-1771.7779365901 -gdb_65186,CC1(CC1)C1OC1C=O,2.55898,1.32204,1.22011,2.9574,76.36,-0.2595,-0.0425,0.217,1134.8902,0.156502,-422.995472,-422.986291,-422.985347,-423.029988,33.725,-1842.4793756201,-1853.6051101901,-1864.274018208,-1714.6275544151 -gdb_65187,CC1(CC1)N1CC1C=O,2.77512,1.18583,1.04281,2.8615,81.55,-0.228,-0.0279,0.2001,1236.2304,0.168631,-403.109645,-403.100452,-403.099507,-403.143697,34.718,-1901.853022182,-1913.8597793881,-1925.121055902,-1766.972472668 -gdb_65188,CC1(CN1)C1CN1C=O,3.08158,1.11606,1.04527,3.0317,77.06,-0.2514,0.0037,0.2551,1224.4702,0.158672,-419.171441,-419.162475,-419.161531,-419.20547,33.174,-1792.0263970021,-1803.286418498,-1813.955326516,-1663.508788748 -gdb_65189,CC1(CN1)C1NC1C=O,2.59755,1.17275,1.07534,4.2235,77.17,-0.235,-0.0168,0.2182,1227.5756,0.158428,-419.160904,-419.151812,-419.150868,-419.19543,33.543,-1785.414334669,-1796.595290031,-1807.264198049,-1657.208598388 -gdb_65190,CC1(CN1)C1OC1C=O,2.60248,1.3187,1.21773,1.7505,72.66,-0.2521,-0.046,0.2062,1114.6708,0.145405,-439.038704,-439.029729,-439.028785,-439.072865,32.745,-1721.003673364,-1731.369494535,-1741.445406548,-1599.306460431 -gdb_65191,CC1(CO1)C1CC1C=O,2.66223,1.20312,1.05418,4.3147,76.71,-0.2409,-0.0152,0.2257,1218.2838,0.157041,-423.007605,-422.998507,-422.997563,-423.041725,33.684,-1850.0929423171,-1861.2707601341,-1871.939668152,-1721.992627548 -gdb_65192,CC1(CO1)C1CN1C=O,2.78115,1.22144,1.17621,4.9952,73.23,-0.2482,0.0081,0.2563,1150.6612,0.145659,-439.055619,-439.046691,-439.045747,-439.089626,32.487,-1731.6179880991,-1742.013302193,-1752.089214206,-1609.82413878 -gdb_65193,CC1(CO1)C1NC1C=O,2.6336,1.18921,1.09046,4.6533,73.23,-0.242,-0.0224,0.2196,1200.6049,0.145539,-439.044984,-439.03597,-439.035026,-439.079311,32.89,-1724.944429884,-1735.285778204,-1745.361690217,-1603.351383445 -gdb_65194,CC1(CO1)C1OC1C=O,2.84489,1.43662,1.15197,3.358,68.82,-0.2558,-0.0314,0.2245,1089.9034,0.132641,-458.919992,-458.911215,-458.91027,-458.953554,31.956,-1658.7817634511,-1668.38327866,-1677.865567159,-1543.44623676 -gdb_65195,OC1(CC1)C1CC1C=O,2.89762,1.08022,0.97571,2.6924,78.14,-0.2433,-0.0201,0.2232,1284.161,0.157353,-423.003278,-422.994233,-422.993289,-423.037587,34.108,-1847.3777108741,-1858.588786668,-1869.257694686,-1719.395995306 -gdb_65196,OC1(CC1)C1CN1C=O,3.31727,1.15194,1.04014,4.4175,74.32,-0.2448,0.014,0.2588,1196.7183,0.146133,-439.056234,-439.047443,-439.046499,-439.090016,32.853,-1732.0039061341,-1742.4851889611,-1752.561100974,-1610.0688672901 -gdb_65197,OC1(CC1)C1NC1C=O,2.96278,1.1014,0.99962,3.9792,74.41,-0.246,-0.025,0.2209,1246.849,0.146172,-439.047158,-439.038365,-439.037421,-439.08103,33.072,-1726.3086344501,-1736.788662259,-1746.864574272,-1604.430071416 -gdb_65198,OC1(CC1)C1OC1C=O,3.22021,1.23192,1.06361,3.3693,70.99,-0.2512,-0.0428,0.2085,1155.2981,0.133123,-458.924015,-458.915319,-458.914375,-458.957822,32.137,-1661.3062321581,-1670.9585755961,-1680.4414916041,-1546.124445172 -gdb_65199,CC1(CC1)C1CC2CC12,3.25816,1.16696,1.0915,0.2243,88.96,-0.2467,0.082,0.3286,1251.8714,0.206532,-351.112423,-351.103791,-351.102847,-351.145499,34.828,-2188.533646377,-2203.5593493821,-2216.60024142,-2033.548336012 -gdb_65200,CC1(CC1)C1CC2CN12,2.9804,1.34648,1.19088,1.4336,84.63,-0.2271,0.0861,0.3132,1157.2249,0.194783,-367.152277,-367.14372,-367.142776,-367.185181,34.049,-2064.9382187191,-2079.1218046461,-2091.569700679,-1916.2223507731 -gdb_65201,CC1(CC1)C1CC2OC12,3.34537,1.2018,1.12932,1.6899,81.81,-0.2437,0.0824,0.326,1188.1999,0.182081,-387.037477,-387.028994,-387.02805,-387.070663,33.397,-2005.1711240141,-2018.5125928631,-2030.367492891,-1863.3697777391 -gdb_65202,CC1(CC1)C1OC2CC12,3.05582,1.3687,1.14213,1.4716,81.5,-0.2331,0.0842,0.3173,1155.286,0.182184,-387.032392,-387.023961,-387.023017,-387.065272,33.449,-2001.9802407491,-2015.3543400661,-2027.209240094,-1859.9868767201 -gdb_65203,CC1(CN1)C1CC2CN12,3.02145,1.38066,1.22389,1.5246,81.3,-0.2244,0.0765,0.3009,1121.0293,0.183585,-383.19742,-383.189007,-383.188062,-383.230247,33.103,-1944.6616861621,-1958.0464531321,-1969.900725651,-1802.2748739901 -gdb_65204,CC1(CN1)C1OC2CC12,3.10897,1.34011,1.24349,2.3254,78.16,-0.2264,0.0752,0.3016,1112.9347,0.170958,-403.075127,-403.066865,-403.065921,-403.107884,32.45,-1880.19266652,-1892.7836346051,-1904.045538628,-1744.499492851 -gdb_65205,CC1(CO1)C1CC2CC12,3.01834,1.35085,1.20777,1.7996,81.14,-0.2448,0.0873,0.3322,1136.0578,0.182412,-387.042913,-387.034476,-387.033532,-387.075827,33.221,-2008.582262938,-2021.952597201,-2033.807497229,-1866.610234215 -gdb_65206,CC1(CO1)C1CC2CN12,3.04549,1.41535,1.24537,1.6127,77.51,-0.2309,0.0853,0.3162,1090.8057,0.170749,-403.081496,-403.073168,-403.072224,-403.114274,32.403,-1884.1892713411,-1896.738823832,-1908.000727855,-1748.5092753611 -gdb_65207,CC1(CO1)C1CC2NC12,3.38007,1.18042,1.13703,2.88,78.48,-0.2305,0.075,0.3055,1171.8833,0.170817,-403.079117,-403.07075,-403.069806,-403.112271,32.554,-1882.6964274301,-1895.22150707,-1906.483411093,-1747.2523748341 -gdb_65208,CC1(CO1)C1CC2OC12,3.11151,1.3787,1.20681,3.2836,74.2,-0.2471,0.0798,0.3269,1094.9284,0.157814,-422.962786,-422.954485,-422.953541,-422.995913,31.8,-1821.9686164461,-1833.646558936,-1844.315466954,-1693.24518524 -gdb_65209,CC1(CO1)C1OC2CC12,3.1392,1.3661,1.2692,1.9865,74.28,-0.2367,0.0766,0.3133,1083.2121,0.158099,-422.959935,-422.951726,-422.950782,-422.992714,31.777,-1820.179588287,-1831.915261605,-1842.584169623,-1691.237783949 -gdb_65210,OC1(CC1)C1CC2CC12,3.42618,1.19519,1.1187,1.4524,82.02,-0.2401,0.0796,0.3197,1193.9689,0.182825,-387.04069,-387.032316,-387.031372,-387.073562,33.653,-2007.187310431,-2020.5971777611,-2032.452077789,-1865.18892633 -gdb_65211,OC1(CC1)C1CC2CN12,3.41778,1.23412,1.16192,0.2881,78.45,-0.2271,0.0743,0.3014,1150.5811,0.171309,-403.077718,-403.069478,-403.068534,-403.110606,32.74,-1881.8185423391,-1894.423315622,-1905.685219645,-1746.207572349 -gdb_65212,OC1(CC1)C1CC2NC12,3.45027,1.2444,1.20013,3.4765,78.91,-0.222,0.0694,0.2914,1131.3124,0.171745,-403.085225,-403.077285,-403.076341,-403.117542,32.274,-1886.529252402,-1899.3222783851,-1910.584182408,-1750.559974773 -gdb_65213,OC1(CC1)C1CC2OC12,3.14415,1.35848,1.13868,1.6951,74.16,-0.2469,0.0745,0.3215,1111.0499,0.158325,-422.96263,-422.954417,-422.953473,-422.995471,32.291,-1821.8707250421,-1833.6038883241,-1844.272796342,-1692.967826262 -gdb_65214,OC1(CC1)C1CN2CC12,3.53252,1.1816,1.13803,2.992,78.37,-0.2255,0.0599,0.2854,1170.3136,0.170558,-403.07508,-403.066396,-403.065452,-403.109141,33.132,-1880.1631735971,-1892.4893328841,-1903.751236907,-1745.2882716641 -gdb_65215,OC1(CC1)C1OC2CC12,3.15519,1.34661,1.21292,2.171,74.08,-0.2381,0.0614,0.2995,1094.5608,0.158395,-422.957558,-422.949376,-422.948432,-422.990282,32.312,-1818.6879993941,-1830.4406154551,-1841.109523473,-1689.7116820611 -gdb_65216,CC1(CC1)C1CC=CC1,3.13933,1.17809,1.14553,0.0956,89.57,-0.2338,0.0318,0.2655,1228.3209,0.206739,-351.159259,-351.150432,-351.149488,-351.192636,34.958,-2217.9236579011,-2232.8269966511,-2245.867888689,-2063.1272277451 -gdb_65217,CC1(CC1)C1CN=CO1,3.12698,1.33931,1.12282,1.7781,78.14,-0.2475,0.0238,0.2713,1148.0608,0.171858,-403.154872,-403.146406,-403.145462,-403.188274,32.213,-1930.2333717251,-1942.6963279741,-1953.958231997,-1794.9449413611 -gdb_65218,CC1(CN1)C1CN=CO1,3.48005,1.19371,1.15589,2.2956,74.68,-0.2454,0.0242,0.2696,1143.1634,0.160632,-419.19654,-419.188184,-419.18724,-419.230026,31.323,-1807.7762453931,-1819.419047379,-1830.087955397,-1678.9178997521 -gdb_65219,CC1(CO1)C1CC=CC1,3.2036,1.24118,1.02719,1.6633,82.56,-0.2356,0.0292,0.2648,1227.5191,0.182725,-387.086627,-387.078019,-387.077075,-387.119914,33.382,-2036.0131913641,-2049.276221588,-2061.131121616,-1894.275223498 -gdb_65220,CC1(CO1)C1CN=CO1,3.51877,1.19833,1.15758,1.9587,71.1,-0.2515,0.0187,0.2702,1123.4972,0.147662,-439.078986,-439.070651,-439.069707,-439.112645,30.686,-1746.2809909021,-1757.048417833,-1767.124329846,-1624.268768451 -gdb_65221,OC1(CC1)C1CC=CC1,3.46177,1.11709,1.06054,1.4513,83.2,-0.2285,0.037,0.2654,1243.158,0.182391,-387.083977,-387.075038,-387.074094,-387.117885,34.298,-2034.3502925141,-2047.4056172591,-2059.260517287,-1893.0020077371 -gdb_65222,OC1(CC1)C1CN=CO1,3.20278,1.34803,1.13433,0.6842,70.97,-0.25,0.0176,0.2676,1099.4937,0.148029,-439.078377,-439.070154,-439.06921,-439.111601,31.127,-1745.8988379211,-1756.73654586,-1766.812457873,-1623.613649055 -gdb_65223,CC1(CC1)C1CCC1=O,2.57653,1.40518,1.05864,2.5961,82.55,-0.2399,-0.0201,0.2198,1209.0813,0.181153,-387.092288,-387.083136,-387.082192,-387.126444,34.816,-2039.5655198131,-2052.4871851411,-2064.342085169,-1898.3728572681 -gdb_65224,CC1(CC1)C1CNC1=O,2.61756,1.43292,1.10031,3.4637,79.11,-0.2475,0.0344,0.282,1162.2022,0.170927,-403.162636,-403.153656,-403.152712,-403.196408,33.882,-1935.1053516011,-1947.2457682241,-1958.507672247,-1800.0490995671 -gdb_65225,CC1(CC1)C1COC1=N,2.65649,1.41723,1.09626,2.3994,79.44,-0.2634,0.0256,0.2889,1166.455,0.171007,-403.138419,-403.129677,-403.128733,-403.171912,33.322,-1919.9089661481,-1932.1987299131,-1943.460633936,-1784.6776391031 -gdb_65226,CC1(CC1)C1COC1=O,2.6852,1.41907,1.10105,3.9235,74.47,-0.2731,0.0081,0.2812,1145.6689,0.158992,-423.043144,-423.034542,-423.033598,-423.076623,32.302,-1872.3939846681,-1883.8830469491,-1894.551954967,-1743.8914366301 -gdb_65227,CC1(CC1)C1NCC1=O,2.73515,1.24899,1.10669,2.4873,79.89,-0.2406,-0.0244,0.2162,1203.531,0.169913,-403.130157,-403.12114,-403.120196,-403.164155,34.067,-1914.72448679,-1926.8416855801,-1938.103589603,-1779.8100517901 -gdb_65228,CC1(CC1)C1OCC1=O,2.75199,1.27232,1.12834,1.0617,76.24,-0.2504,-0.0317,0.2187,1172.3133,0.157309,-423.010747,-423.001842,-423.000898,-423.044732,33.118,-1852.0645755951,-1863.3635026491,-1874.032410667,-1723.8795471111 -gdb_65229,CC1(CC1)N2CCC2=O,2.64058,1.33546,1.13097,3.4514,80.8,-0.2363,0.0374,0.2737,1184.9832,0.170532,-403.162775,-403.153767,-403.152823,-403.197158,33.615,-1935.192575352,-1947.3154217231,-1958.577325746,-1800.519731317 -gdb_65230,CC1(CN1)C1CCC1=O,2.75751,1.22386,1.08719,1.8466,79.39,-0.238,-0.0187,0.2193,1214.7328,0.170083,-403.13297,-403.123963,-403.123019,-403.167288,33.855,-1916.489669607,-1928.6131434871,-1939.87504751,-1781.776037487 -gdb_65231,CC1(CN1)C1CNC1=O,2.82782,1.2463,1.11045,2.9026,75.91,-0.2458,0.0344,0.2802,1172.8082,0.159721,-419.203089,-419.194215,-419.193271,-419.237167,32.973,-1811.885801834,-1823.203554158,-1833.872462176,-1683.398941521 -gdb_65232,CC1(CN1)C1COC1=N,2.87414,1.2343,1.10906,2.0736,76.2,-0.2506,0.025,0.2756,1176.5107,0.159764,-419.179035,-419.170375,-419.169431,-419.212946,32.438,-1796.791700348,-1808.243739598,-1818.912647616,-1668.200046032 -gdb_65233,CC1(CN1)C1COC1=O,2.90533,1.23127,1.11027,3.4386,71.29,-0.2579,0.0076,0.2655,1157.7757,0.147777,-439.08365,-439.075152,-439.074207,-439.117474,31.399,-1749.207692878,-1759.8728358421,-1769.948120346,-1627.2990094121 -gdb_65234,CC1(CN1)C1NCC1=O,2.778,1.247,1.10537,1.4691,76.18,-0.2415,-0.0262,0.2152,1183.7373,0.158784,-419.172368,-419.163515,-419.162571,-419.206328,33.088,-1792.608097845,-1803.9390278581,-1814.607935876,-1664.04719147 -gdb_65235,CC1(CN1)C1OCC1=O,2.57523,1.50725,1.17208,1.9389,72.2,-0.2416,-0.0267,0.2149,1096.1817,0.146263,-439.053468,-439.04483,-439.043885,-439.087004,32.064,-1730.2682162401,-1740.845507944,-1750.920792448,-1608.178810182 -gdb_65236,CC1(CO1)C1CCC1=O,2.78171,1.22054,1.08753,1.3326,75.67,-0.2434,-0.025,0.2183,1197.173,0.157099,-423.016447,-423.007457,-423.006513,-423.050969,33.233,-1855.6413768951,-1866.886965684,-1877.555873702,-1727.793320744 -gdb_65237,CC1(CO1)C1CNC1=O,2.8616,1.24354,1.11208,2.1966,72.24,-0.2507,0.0283,0.2791,1154.2339,0.146782,-439.086623,-439.077788,-439.076843,-439.120787,32.335,-1751.073277135,-1761.526949566,-1771.60223407,-1629.377946729 -gdb_65238,CC1(CO1)C1COC1=N,2.90572,1.23311,1.11166,0.7706,72.51,-0.2664,0.0187,0.2852,1157.398,0.146832,-439.062212,-439.053598,-439.052653,-439.096173,31.795,-1735.7551549361,-1746.3475068561,-1756.42279136,-1613.9324402031 -gdb_65239,CC1(CO1)C1COC1=O,2.93901,1.22864,1.11172,2.2075,67.69,-0.273,0.0012,0.2742,1139.3909,0.134829,-458.96647,-458.958015,-458.957071,-459.000343,30.761,-1687.9471267531,-1697.75069986,-1707.233615868,-1572.806755361 -gdb_65240,CC1(CO1)C1NCC1=O,2.58849,1.48621,1.1514,3.5205,72.27,-0.2454,-0.0274,0.2179,1108.5177,0.145841,-439.055616,-439.046826,-439.045882,-439.089592,32.415,-1731.616105572,-1742.098015908,-1752.173927921,-1609.802803474 -gdb_65241,CC1(CO1)C1OCC1=O,2.60134,1.53218,1.17983,1.9917,68.52,-0.2573,-0.0339,0.2234,1073.657,0.133334,-458.936514,-458.927928,-458.926984,-458.970087,31.404,-1669.1494671491,-1678.870836577,-1688.353752585,-1553.820843057 -gdb_65242,OC1(CC1)C1CCC1=O,2.62743,1.42095,1.06951,1.8525,75.38,-0.2408,-0.022,0.2188,1158.8511,0.156866,-423.014193,-423.005045,-423.004101,-423.048537,34.047,-1854.226971609,-1865.373413976,-1876.042321994,-1726.2672188561 -gdb_65243,OC1(CC1)C1CNC1=O,2.65675,1.45965,1.11276,2.7986,71.93,-0.243,0.0333,0.2762,1109.9461,0.14655,-439.084916,-439.075923,-439.074979,-439.118959,33.161,-1750.0021192721,-1760.356645281,-1770.432557294,-1628.2308602771 -gdb_65244,OC1(CC1)C1COC1=N,2.69763,1.44306,1.10821,2.0277,72.22,-0.2469,0.0244,0.2712,1114.6315,0.146629,-439.060686,-439.051919,-439.050974,-439.094477,32.608,-1734.797576202,-1745.293919245,-1755.369203749,-1612.8681849391 -gdb_65245,OC1(CC1)C1COC1=O,2.72605,1.44379,1.11333,3.565,67.35,-0.2544,0.0065,0.2609,1093.9447,0.13457,-458.965066,-458.956431,-458.955487,-458.998876,31.594,-1687.0661041171,-1696.7567256041,-1706.2396416121,-1571.8861996581 -gdb_65246,OC1(CC1)C1NCC1=O,2.84003,1.30097,1.1151,3.692,73.12,-0.2361,-0.0289,0.2072,1148.4276,0.14658,-439.057545,-439.049019,-439.048075,-439.091042,32.451,-1732.826570433,-1743.4741431451,-1753.550055158,-1610.7126915241 -gdb_65247,OC1(CC1)C1OCC1=O,2.89379,1.31628,1.13971,0.9807,69.33,-0.2574,-0.0362,0.2212,1118.4736,0.133686,-458.934276,-458.925727,-458.924783,-458.967974,31.767,-1667.7451020071,-1677.4896892681,-1686.972605276,-1552.4949165401 -gdb_65248,CC1(CC1)C1CCC=C1,3.08187,1.21934,1.01504,0.2988,90.82,-0.2354,0.0263,0.2618,1282.0139,0.206587,-351.15958,-351.150666,-351.149722,-351.193228,35.102,-2218.12508829,-2232.9738337571,-2246.014725795,-2063.498713073 -gdb_65249,CC1(CC1)C1COC=N1,3.15046,1.30629,1.09263,1.4177,78.7,-0.248,0.0202,0.2682,1165.6583,0.17195,-403.153074,-403.144619,-403.143675,-403.186426,32.174,-1929.1051105431,-1941.5749693911,-1952.836873414,-1793.7853047291 -gdb_65250,CC1(CC1)C1OCC=C1,3.3727,1.16793,1.13,1.3997,84.35,-0.2313,0.0169,0.2482,1208.842,0.182213,-387.083292,-387.074475,-387.073531,-387.117003,33.671,-2033.920448849,-2047.0523296921,-2058.90722972,-1892.4485447991 -gdb_65251,CC1(CN1)C1COC=N1,3.47615,1.18032,1.13434,1.4026,75.06,-0.2428,0.0212,0.264,1153.9639,0.160798,-419.194864,-419.186504,-419.18556,-419.228445,31.262,-1806.724540309,-1818.3648322591,-1829.033740277,-1677.9258080231 -gdb_65252,CC1(CN1)C1OCC=C1,3.0331,1.39667,1.17615,1.8704,80.11,-0.2264,0.0205,0.2469,1127.2782,0.171379,-403.123519,-403.115039,-403.114095,-403.1567,32.545,-1910.559082048,-1923.0132531711,-1934.275157194,-1775.131972195 -gdb_65253,CC1(CO1)C1CCC=C1,3.28282,1.15207,1.12285,1.7596,83.1,-0.2391,0.0207,0.2597,1210.2825,0.182685,-387.086449,-387.077688,-387.076744,-387.120239,33.463,-2035.9014947621,-2049.0685161091,-2060.923416137,-1894.479163923 -gdb_65254,CC1(CO1)C1COC=N1,3.21638,1.3565,1.10759,2.1597,71.6,-0.2502,0.0197,0.2699,1115.2785,0.148015,-439.078251,-439.070049,-439.069105,-439.111479,30.517,-1745.8197717871,-1756.670657415,-1766.746569428,-1623.537092957 -gdb_65255,CC1(CO1)C1OCC=C1,3.07482,1.4128,1.18822,1.4659,76.3,-0.2332,0.0146,0.2478,1104.027,0.158457,-423.007728,-422.999271,-422.998327,-423.041068,31.89,-1850.170125924,-1861.75017701,-1872.419085028,-1721.580354135 -gdb_65256,OC1(CC1)C1CCC=C1,2.9199,1.32513,1.13085,1.1628,82.79,-0.235,0.024,0.259,1170.1089,0.182544,-387.082285,-387.073385,-387.07244,-387.116103,34.223,-2033.2885472861,-2046.3683448821,-2058.222617401,-1891.883786699 -gdb_65257,OC1(CC1)C1COC=N1,3.64555,1.1912,1.13768,0.9187,72,-0.2516,0.0155,0.2671,1131.2454,0.148489,-439.080977,-439.072875,-439.071931,-439.114032,30.798,-1747.5303613211,-1758.4439978491,-1768.519909862,-1625.139123434 -gdb_65258,OC1(CC1)C1OCC=C1,3.58405,1.19051,1.12969,1.574,77.28,-0.2378,0.0143,0.2521,1163.6463,0.158882,-423.00941,-423.001069,-423.000125,-423.042515,32.218,-1851.2255960621,-1862.8784381921,-1873.54734621,-1722.4883596581 -gdb_65259,CC1(CC1)C2CCCC2,3.09743,1.02381,0.99286,0.0977,92.01,-0.2574,0.0795,0.3369,1394.5933,0.230481,-352.366208,-352.35667,-352.355726,-352.401254,36.728,-2347.443398028,-2363.6776833671,-2377.904567415,-2180.3233186211 -gdb_65260,CC1(CC1)C1CCCO1,3.04009,1.24303,1.02605,1.5624,85.32,-0.2394,0.0837,0.3231,1271.9239,0.206618,-388.292614,-388.283509,-388.282565,-388.326783,35.011,-2164.9292678331,-2179.6575315721,-2192.69842361,-2010.373801133 -gdb_65261,CC1(CC1)C1CCOC1,3.23686,1.0357,1.00753,1.6902,85,-0.2382,0.0766,0.3148,1333.9993,0.206571,-388.285091,-388.275796,-388.274851,-388.320332,35.045,-2160.2085176261,-2174.8175546551,-2187.857819184,-2006.3257405741 -gdb_65262,CC1(CC1)C1COCO1,3.12693,1.26184,1.04713,1.2393,77.68,-0.252,0.0853,0.3373,1212.2169,0.18286,-424.214325,-424.205489,-424.204545,-424.248175,33.295,-1979.468982883,-1992.5883135461,-2004.443213574,-1837.8282789121 -gdb_65263,CC1(CC1)C2OCCO2,3.35062,1.14924,1.11062,1.0159,78.88,-0.2516,0.0873,0.339,1226.6911,0.182516,-424.21888,-424.209867,-424.208923,-424.253249,33.465,-1982.3272863781,-1995.335547948,-2007.1904479761,-1841.012259578 -gdb_65264,CC1(CN1)C1CCCO1,3.25484,1.12729,1.09583,1.3795,81.7,-0.2391,0.0737,0.3128,1249.5998,0.195597,-404.333493,-404.324575,-404.323631,-404.367567,34.023,-2041.9770369,-2055.933464569,-2068.381360602,-1893.739330812 -gdb_65265,CC1(CN1)C1COCO1,3.352,1.16926,1.1501,0.8223,74.36,-0.2448,0.0754,0.3202,1173.0575,0.17173,-440.256753,-440.248065,-440.247121,-440.290646,32.317,-1857.488763391,-1869.8117851331,-1881.073689156,-1722.252416274 -gdb_65266,CC1(CN1)C1OCCO1,2.82659,1.47862,1.25238,1.3299,73.99,-0.2356,0.0764,0.312,1089.6932,0.171692,-440.259313,-440.25059,-440.249645,-440.293172,32.368,-1859.0951864311,-1871.396245358,-1882.657521872,-1723.837504008 -gdb_65267,CC1(CO1)C1CCCC1,3.05672,1.16521,1.00016,1.6727,84.63,-0.2585,0.0812,0.3396,1304.9516,0.20668,-388.293771,-388.284653,-388.283709,-388.328062,34.957,-2165.655295746,-2180.375401868,-2193.416293906,-2011.176385144 -gdb_65268,CC1(CO1)C1CCCO1,3.27917,1.13454,1.10725,1.4602,77.95,-0.248,0.0758,0.3238,1223.9315,0.182576,-424.216918,-424.208002,-424.207058,-424.251156,33.422,-1981.0961137201,-1994.1652436631,-2006.020143691,-1839.698883241 -gdb_65269,CC1(CO1)C1CCOC1,3.30371,1.08285,1.04432,1.0286,77.39,-0.252,0.0705,0.3225,1254.6038,0.182808,-424.210577,-424.201658,-424.200714,-424.245288,33.275,-1977.1170791511,-1990.184326567,-2002.039226595,-1836.016660429 -gdb_65270,CC1(CO1)C1COCO1,3.38412,1.1771,1.15828,0.9883,70.72,-0.2575,0.0827,0.3402,1149.7861,0.158865,-460.139674,-460.131071,-460.130127,-460.173486,31.633,-1796.2915756751,-1807.7793829381,-1818.4482909561,-1667.7419644621 -gdb_65271,CC1(CO1)C1OCCO1,2.84892,1.51378,1.27689,0.2888,70.18,-0.2475,0.0894,0.3369,1060.2141,0.158823,-460.142761,-460.134107,-460.133163,-460.176693,31.687,-1798.2286959581,-1809.684500262,-1820.35340828,-1669.7543858251 -gdb_65272,C1CCC(C1)C2(CC2)O,3.27539,1.0469,0.99801,1.302,85.07,-0.2511,0.0711,0.3222,1339.075,0.206797,-388.293467,-388.284295,-388.283351,-388.327988,35.533,-2165.4645330101,-2180.1507536461,-2193.191645684,-2011.1299494781 -gdb_65273,OC1(CC1)C1CCCO1,2.95744,1.29442,1.11192,1.163,77.89,-0.2426,0.0772,0.3198,1183.1698,0.183001,-424.216824,-424.208064,-424.20712,-424.250521,33.817,-1981.037127874,-1994.2041492211,-2006.059049249,-1839.300415026 -gdb_65274,OC1(CC1)C1CCOC1,3.39415,1.10551,1.05174,2.6466,77.74,-0.2344,0.059,0.2933,1245.9543,0.18274,-424.209518,-424.200402,-424.199458,-424.244292,34.07,-1976.4525471201,-1989.3961752631,-2001.251075291,-1835.3916614651 -gdb_65275,OC1(CC1)C1COCO1,3.20553,1.27079,1.06038,1.0497,70.51,-0.251,0.0691,0.3202,1161.4147,0.159077,-460.138599,-460.130018,-460.129074,-460.17227,32.195,-1795.6170035001,-1807.1186159611,-1817.7875239791,-1666.9789135181 -gdb_65276,C1CC1(C2OCCO2)O,3.46547,1.21476,1.16818,1.6277,71.71,-0.2409,0.0788,0.3196,1144.3465,0.159205,-460.143368,-460.134941,-460.133996,-460.17672,32.014,-1798.6095939211,-1810.207842768,-1820.876123277,-1669.771328568 -gdb_65277,CC1(CC1)N=C2CCO2,4.10461,0.98815,0.86397,1.9,85.42,-0.2239,0.0311,0.255,1394.6933,0.170315,-403.132089,-403.123193,-403.122249,-403.166349,33.54,-1915.936834178,-1928.1299615571,-1939.39186558,-1781.1868065361 -gdb_65278,CC1(CC1)N=CNC=O,3.88717,0.7524,0.70761,1.9065,84.43,-0.2392,-0.0223,0.2169,1643.0047,0.158065,-419.226065,-419.216601,-419.215657,-419.261019,34.5,-1826.303448618,-1837.2509706321,-1847.9198786501,-1698.366286189 -gdb_65279,CC1(CC1)N=COC=O,4.22544,0.74382,0.7154,3.8785,77.58,-0.2539,-0.029,0.2249,1610.4137,0.14492,-439.092988,-439.0835,-439.082556,-439.128242,33.697,-1755.06737192,-1765.1112809741,-1775.1871929871,-1634.056026324 -gdb_65280,CC1(CC11CCC1)C#C,2.62173,1.30858,1.06304,0.8577,89.92,-0.2323,0.0529,0.2852,1234.9212,0.180646,-349.903796,-349.894311,-349.893366,-349.937902,36.341,-2057.960946148,-2070.6742784881,-2082.528551007,-1916.9929318251 -gdb_65281,CC1(CC11CCC1)C#N,2.64485,1.31272,1.06888,4.2798,84.28,-0.2685,0.0346,0.3031,1208.3739,0.170488,-366.012779,-366.00364,-366.002695,-366.046792,34.165,-1977.7445881511,-1989.7858583521,-2001.047134866,-1843.0955894581 -gdb_65282,CC1(CC11CCO1)C#C,2.59928,1.38242,1.12252,2.2332,83.05,-0.2223,0.053,0.2753,1166.947,0.156736,-385.82318,-385.813971,-385.813027,-385.857018,34.719,-1871.040447755,-1882.1492395821,-1892.8181476,-1743.0191991201 -gdb_65283,CC1(CC11CCO1)C#N,2.61242,1.39167,1.13513,5.6276,77.48,-0.2455,0.034,0.2794,1138.1474,0.146556,-401.931594,-401.922745,-401.921801,-401.965254,32.558,-1790.4670371371,-1800.9125519511,-1810.988463964,-1668.7114658671 -gdb_65284,CC1(CC11COC1)C#C,2.59827,1.33007,1.09012,1.7359,82.25,-0.2419,0.0449,0.2868,1180.0081,0.157046,-385.820287,-385.811135,-385.810191,-385.854018,34.422,-1869.2250642181,-1880.369624058,-1891.038532076,-1741.1366721201 -gdb_65285,CC1(CC11COC1)C#N,2.6202,1.33457,1.09719,3.9672,76.76,-0.2585,0.0256,0.2841,1153.6003,0.146846,-401.927745,-401.91894,-401.917996,-401.961357,32.275,-1788.0517549961,-1798.5248802061,-1808.600792219,-1666.2660632941 -gdb_65286,CC1(NC11CCC1)C#C,2.5706,1.35887,1.10481,1.2091,86.58,-0.2317,0.036,0.2677,1193.7792,0.169296,-365.95008,-365.94081,-365.939866,-365.983839,35.507,-1938.40040136,-1950.3594678821,-1961.621371905,-1803.592015381 -gdb_65287,CC1(NC11CCC1)C#N,2.57579,1.37227,1.11518,3.1721,81.01,-0.2598,0.016,0.2758,1165.3601,0.158997,-382.057145,-382.048213,-382.047269,-382.09079,33.406,-1856.980481101,-1868.262465412,-1878.93137343,-1728.4779330631 -gdb_65288,CC1(NC11COC1)C#C,2.68751,1.3338,1.07809,1.5374,78.97,-0.2416,0.027,0.2686,1165.0571,0.145426,-401.865404,-401.856349,-401.855405,-401.8991,33.705,-1748.932216427,-1759.2484643871,-1769.3243764,-1627.199235481 -gdb_65289,CC1(NC11COC1)C#N,2.70491,1.34017,1.08519,2.3859,73.6,-0.2628,0.0058,0.2686,1138.7893,0.135079,-417.970853,-417.962131,-417.961187,-418.004436,31.64,-1666.498241624,-1676.134269828,-1685.617185836,-1551.071726128 -gdb_65290,CC1(OC11CCC1)C#C,2.65918,1.34685,1.09067,1.7895,82.5,-0.2543,0.0256,0.2799,1186.582,0.156332,-385.834198,-385.825013,-385.824069,-385.867909,34.873,-1877.9543419171,-1889.07819396,-1899.747101978,-1749.853399639 -gdb_65291,CC1(OC11CCC1)C#N,2.67254,1.35528,1.09705,4.1053,77.07,-0.2854,0.005,0.2904,1160.3176,0.145983,-401.939923,-401.931062,-401.930118,-401.973531,32.829,-1795.6935595981,-1806.131544304,-1816.207456317,-1673.90535786 -gdb_65292,CC1(OC11COC1)C#C,2.79324,1.31746,1.06326,1.779,75.03,-0.2548,0.0156,0.2704,1159.071,0.13249,-421.748331,-421.739366,-421.738422,-421.781984,33.059,-1687.7387937651,-1697.222964791,-1706.705880799,-1572.716394065 -gdb_65293,CC1(OC11COC1)C#N,2.81769,1.3205,1.06746,3.243,69.77,-0.2707,-0.0062,0.2645,1134.2945,0.12213,-437.852299,-437.843665,-437.842721,-437.88582,31.028,-1604.3754781331,-1613.178174385,-1622.068094388,-1495.647621212 -gdb_65294,NC1(CC11CCC1)C#N,2.54061,1.37082,1.13777,3.1775,81.02,-0.2663,0.0293,0.2957,1154.4523,0.159791,-382.057317,-382.048469,-382.047525,-382.090861,33.596,-1857.088412649,-1868.4231077161,-1879.092015734,-1728.5224862021 -gdb_65295,NC1(CC11CCN1)C#N,2.52307,1.43298,1.17226,3.1856,77.72,-0.2246,0.0232,0.2478,1113.3027,0.148501,-398.097406,-398.088749,-398.087805,-398.130556,32.905,-1733.640449606,-1744.2058186391,-1754.281730652,-1611.2046585801 -gdb_65296,NC1(CC11CCO1)C#N,2.659,1.39336,1.14486,4.6287,74.22,-0.2427,0.0253,0.2679,1112.6225,0.135843,-417.976325,-417.96772,-417.966776,-418.009665,32.006,-1669.931970872,-1679.641417629,-1689.124333637,-1554.352970689 -gdb_65297,NC1(CC11COC1)C#N,2.67187,1.33557,1.10803,3.2049,73.58,-0.2562,0.0184,0.2746,1127.5802,0.136098,-417.972547,-417.963961,-417.963017,-418.005919,31.739,-1667.5612418701,-1677.282611298,-1686.765527306,-1552.002321975 -gdb_65298,OC1(CC11CCC1)C#C,2.57753,1.35937,1.13695,0.9756,83.01,-0.2359,0.0347,0.2706,1161.3527,0.156947,-385.825999,-385.816869,-385.815925,-385.859674,35.091,-1872.8093956261,-1883.967760664,-1894.636668682,-1744.685863024 -gdb_65299,OC1(CC11CCC1)C#N,2.5838,1.3715,1.14758,3.6458,77.45,-0.2711,0.0155,0.2865,1133.0582,0.14675,-401.932873,-401.924135,-401.923191,-401.966347,32.921,-1791.269621148,-1801.784789461,-1811.860701474,-1669.397333204 -gdb_65300,OC1(CC11CCN1)C#N,2.57038,1.42908,1.17803,3.3426,74.16,-0.23,0.0093,0.2393,1094.0902,0.135483,-417.972664,-417.964114,-417.96317,-418.005787,32.199,-1667.6346604231,-1677.378620175,-1686.861536183,-1551.919490787 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-gdb_65349,CC1(CN1C1CC1)C#C,3.01219,1.02849,0.99222,1.4406,87.74,-0.2305,0.0452,0.2756,1331.159,0.16828,-365.931722,-365.92223,-365.921286,-365.966064,36.071,-1926.880591138,-1938.7003506621,-1949.962254685,-1792.438042906 -gdb_65350,CC1(CN1C1CC1)C#N,3.01201,1.03472,0.99962,4.7557,82.11,-0.2527,0.0254,0.2781,1301.2953,0.158122,-382.039293,-382.030169,-382.029224,-382.073455,33.919,-1845.778190433,-1856.9396930161,-1867.607973525,-1717.6000645481 -gdb_65351,CC1(NC1C1CC1)C#C,3.14738,0.95778,0.91779,1.0336,87.63,-0.2322,0.0395,0.2717,1396.6159,0.169076,-365.942615,-365.933026,-365.932081,-365.977257,36.085,-1933.716046675,-1945.474937826,-1956.73621434,-1799.461751143 -gdb_65352,CC1(NC1C1CC1)C#N,3.14805,0.96322,0.9234,3.3618,82.13,-0.2612,0.0189,0.2801,1366.2996,0.158839,-382.049684,-382.040455,-382.039511,-382.084166,33.935,-1852.298636452,-1863.3942505901,-1874.063158608,-1724.321313447 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-gdb_65361,CC1(OC1C1CO1)C#C,4.23766,1.02467,0.93228,1.8866,76.24,-0.2606,0.021,0.2815,1266.777,0.132608,-421.745004,-421.735975,-421.73503,-421.778798,33.258,-1685.6510713221,-1695.0950817721,-1704.577370271,-1570.717150391 -gdb_65362,CC1(OC1C1CO1)C#N,4.22226,1.0316,0.93713,3.8334,70.71,-0.2906,-0.0007,0.29,1236.3065,0.122262,-437.850048,-437.841362,-437.840418,-437.88367,31.215,-1602.9629553741,-1611.733021158,-1620.622941161,-1494.298476862 -gdb_65363,NC1(CC1C1CC1)C#N,3.15619,0.95914,0.93428,3.3605,82.11,-0.2616,0.0306,0.2923,1357.8593,0.159674,-382.053091,-382.044017,-382.043073,-382.087235,34.122,-1854.436559615,-1865.6294376481,-1876.298345666,-1726.2471385681 -gdb_65364,NC1(CC1C1CN1)C#N,3.23796,0.95415,0.92445,1.6244,78.6,-0.2453,0.024,0.2694,1337.0799,0.148543,-398.092068,-398.083162,-398.082218,-398.126102,33.106,-1730.290806564,-1740.6999258561,-1750.775837869,-1608.409733494 -gdb_65365,NC1(CC1C1CO1)C#N,3.30066,0.94956,0.92089,2.6701,74.55,-0.2666,0.0216,0.2883,1320.1247,0.135715,-417.973864,-417.965051,-417.964107,-418.007889,32.352,-1668.387671223,-1677.9665961081,-1687.449512116,-1553.238514705 -gdb_65366,NC1(CC1N1CC1)C#N,3.32337,0.99893,0.97701,4.9444,79.06,-0.2378,0.0267,0.2645,1290.729,0.147525,-398.082967,-398.074025,-398.07308,-398.116835,33.209,-1724.579847155,-1734.966376123,-1745.041660627,-1602.594607591 -gdb_65367,OC1(CC1C1CC1)C#C,3.27027,0.95103,0.9293,1.0546,84.18,-0.2363,0.0355,0.2718,1370.8086,0.15681,-385.821025,-385.811691,-385.810747,-385.855191,35.624,-1869.6881658601,-1880.718519062,-1891.38742708,-1741.8727401771 -gdb_65368,OC1(CC1C1CC1)C#N,3.2655,0.95599,0.9353,3.8027,78.63,-0.2688,0.0158,0.2846,1340.4398,0.146648,-401.927816,-401.918885,-401.917941,-401.96178,33.409,-1788.0963081351,-1798.4903672111,-1808.566279224,-1666.5314996011 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-gdb_65453,OC1(CC1CC=O)C#C,4.04848,0.78004,0.74473,3.6516,77.69,-0.2412,-0.0215,0.2197,1517.8844,0.131777,-421.779,-421.769312,-421.768368,-421.81423,34.938,-1706.9838672861,-1716.014349305,-1725.497265313,-1592.951049279 -gdb_65454,OC1(CC1CC=O)C#N,4.06457,0.78028,0.74518,3.5854,72.05,-0.2592,-0.0339,0.2253,1490.0495,0.121523,-437.884206,-437.874904,-437.87396,-437.919278,32.786,-1624.3974077961,-1632.780928036,-1641.670848039,-1516.642817334 -gdb_65455,OC1(CC1NC=O)C#C,3.28102,0.93452,0.85134,4.1917,75.41,-0.2418,0.0167,0.2586,1363.764,0.1215,-437.851085,-437.841742,-437.840798,-437.885866,34.063,-1603.6136822071,-1611.9714745781,-1620.861394581,-1495.676486626 -gdb_65456,OC1(CC1NC=O)C#N,3.25494,0.94256,0.8578,5.1662,69.91,-0.261,-0.0033,0.2577,1332.084,0.111236,-453.95548,-453.946535,-453.94559,-453.990043,31.923,-1520.5183129181,-1528.236673618,-1536.532970107,-1418.8216943421 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-gdb_65461,CC1(CC1CC=O)C=O,4.2983,0.74328,0.71557,0.8045,78.94,-0.2526,-0.0346,0.218,1582.5096,0.155655,-423.038787,-423.028815,-423.027871,-423.074911,34.869,-1869.6599279551,-1880.2893029061,-1890.958210924,-1742.8171412221 -gdb_65462,CC1(CC1NC=O)C=O,2.59297,1.11931,0.97823,5.6419,75.03,-0.2492,-0.0215,0.2276,1265.3188,0.145332,-439.110407,-439.100719,-439.099775,-439.145919,34.134,-1765.9979511911,-1775.9163584451,-1785.9922704581,-1645.148502917 -gdb_65463,CC1(CC1OC=N)C=O,3.07609,0.94579,0.89952,1.5591,76.91,-0.2539,-0.0329,0.221,1365.046,0.14453,-439.079999,-439.070231,-439.069287,-439.115609,34.075,-1746.9166575191,-1756.784864053,-1766.860776066,-1626.128705127 -gdb_65464,CC1(CC1OC=O)C=O,3.08609,0.93554,0.88192,2.1634,71.93,-0.2638,-0.0397,0.2241,1354.2895,0.132246,-458.982115,-458.972522,-458.971578,-459.017545,33.119,-1697.7645050581,-1706.8539729231,-1716.3368889311,-1583.601165179 -gdb_65465,CC1(CN1CC=O)C=O,4.31485,0.7628,0.733,1.1348,75.04,-0.2524,-0.0368,0.2156,1540.2987,0.143379,-439.07073,-439.060859,-439.059915,-439.106592,34.233,-1741.1002765981,-1750.903849705,-1760.979761718,-1620.470456474 -gdb_65466,CC1(NC1CC=O)C=O,3.27278,0.85651,0.75162,3.1588,75.97,-0.2499,-0.0477,0.2022,1498.5165,0.144516,-439.082975,-439.073159,-439.072215,-439.118891,33.936,-1748.784124303,-1758.622210405,-1768.698122418,-1628.1881896651 -gdb_65467,CC1(OC1CC=O)C=O,4.50081,0.74565,0.71407,1.0264,72.16,-0.2612,-0.0502,0.211,1555.6236,0.131165,-458.9622,-458.95233,-458.951386,-458.998558,33.538,-1685.2676633231,-1694.1833111951,-1703.6662272031,-1571.6866517961 -gdb_65468,OC1(CC1CC=O)C=O,4.43825,0.74312,0.73307,2.1625,73.52,-0.2499,-0.0448,0.2051,1532.8612,0.132363,-458.966912,-458.957541,-458.956597,-459.002205,33.197,-1688.2244857311,-1697.453260594,-1706.936176602,-1573.9751771191 -gdb_65469,OC1(CC1NC=O)C=O,3.5416,0.87568,0.85854,2.0001,71.02,-0.2491,-0.0454,0.2037,1368.2493,0.122202,-475.038729,-475.029784,-475.02884,-475.073362,32.195,-1584.68612824,-1593.2930416841,-1602.1829616871,-1476.400037655 -gdb_65470,OC1(CC1OC=N)C=O,3.09184,1.03841,0.90914,3.0252,70.65,-0.2543,-0.0476,0.2067,1283.3977,0.121399,-475.002164,-474.993159,-474.992215,-475.036486,32.298,-1561.7412616551,-1570.310524559,-1579.200444562,-1453.260015771 -gdb_65471,OC1(CC1OC=O)C=O,3.0802,1.05753,0.91847,4.2374,65.44,-0.2682,-0.0536,0.2146,1245.9423,0.109185,-494.90486,-494.896086,-494.895142,-494.938844,31.28,-1512.9530644141,-1520.7787291531,-1529.0756531511,-1410.9972846211 -gdb_65472,CC1(CC1)OC2(CC2)C,2.77544,1.22783,1.07274,1.0546,85.75,-0.2354,0.0877,0.323,1273.5319,0.203145,-388.258817,-388.249036,-388.248092,-388.292994,38.329,-2143.7213461601,-2158.025413815,-2171.066305853,-1989.1708995321 -gdb_65473,CC1(CC1)CC2(CC2)C,2.92558,1.04612,0.98289,0.0617,92.51,-0.2587,0.0794,0.3381,1394.5704,0.227825,-352.34037,-352.330323,-352.329379,-352.374828,39.42,-2331.2298204861,-2347.1447037441,-2361.371587792,-2163.740765787 -gdb_65474,CC1(CC2(C)CO2)CC1,2.78705,1.15275,0.99495,1.7311,85.29,-0.2536,0.0813,0.3349,1324.9983,0.203839,-388.265088,-388.255247,-388.254302,-388.299749,37.788,-2147.6564550991,-2161.9228722141,-2174.963136743,-1993.4097228271 -gdb_65475,CC1(CC2(C)CO2)CO1,2.96389,1.1239,1.06795,2.1199,78.19,-0.2585,0.0831,0.3417,1267.0975,0.179777,-424.193924,-424.184295,-424.183351,-424.228494,36.216,-1966.6671717741,-1979.2888878001,-1991.1437878281,-1825.4782742831 -gdb_65476,CC1(CC1)CC2(CC2)O,3.04243,1.07079,0.99621,1.389,85.72,-0.2349,0.0673,0.3022,1341.9172,0.203592,-388.262861,-388.252813,-388.251868,-388.2977,38.617,-2146.258992556,-2160.3955153081,-2173.435779837,-1992.1239568861 -gdb_65477,CC1(CC2(O)CC2)CO1,2.91212,1.12216,0.96207,2.9396,77.99,-0.2422,0.0588,0.301,1305.8204,0.179461,-424.189625,-424.179741,-424.178797,-424.22477,37.063,-1963.969510583,-1976.431211814,-1988.286111842,-1823.141430767 -gdb_65478,C1CC1(CC2(CC2)O)O,3.07682,1.1156,1.00235,2.3331,78.21,-0.236,0.0596,0.2956,1282.5598,0.180829,-424.192739,-424.183424,-424.18248,-424.226894,36.596,-1965.9235736091,-1978.7423274611,-1990.597227489,-1824.4742598831 -gdb_65479,CC1(CC2(C1)CC2)C#C,3.50171,1.06907,0.96164,0.6655,89.82,-0.252,0.0542,0.3062,1314.8253,0.180738,-349.901477,-349.89224,-349.891295,-349.935125,36.326,-2056.505752777,-2069.3747073491,-2081.228979868,-1915.2503393321 -gdb_65480,CC1(CC2(C1)CC2)C#N,3.49879,1.07402,0.96575,4.1758,84.2,-0.2831,0.0352,0.3182,1286.4608,0.170593,-366.010559,-366.001681,-366.000737,-366.044059,34.165,-1976.3515181711,-1988.5565682211,-1999.818472244,-1841.3806073611 -gdb_65481,CC1(CC2(CC2)N1)C#N,3.51575,1.10822,0.98797,4.8257,80.67,-0.2336,0.0253,0.2589,1251.5207,0.158747,-382.049646,-382.040865,-382.039921,-382.083043,33.781,-1852.2747911101,-1863.6515292801,-1874.320437298,-1723.6166208401 -gdb_65482,CC1(CC2(CC2)O1)C#C,3.18611,1.20124,1.02784,1.5896,82.46,-0.2313,0.0297,0.2609,1229.2374,0.156187,-385.826537,-385.817458,-385.816514,-385.860415,35.046,-1873.146995468,-1884.3373634651,-1895.006271483,-1745.1508471931 -gdb_65483,CC1(CC2(CC2)O1)C#N,3.15377,1.21981,1.03791,4.1958,77.03,-0.2514,0.0106,0.262,1198.7751,0.145886,-401.933068,-401.924333,-401.923388,-401.966727,32.998,-1791.3919854031,-1801.9090362431,-1811.984320747,-1669.6357866241 -gdb_65484,CC1(CC2(CN2)C1)C#N,2.90496,1.22799,1.0198,3.3736,80.21,-0.254,0.0341,0.2881,1219.2271,0.159264,-382.052167,-382.043423,-382.042479,-382.085695,33.298,-1853.856741299,-1865.2566973021,-1875.92560532,-1725.2807747081 -gdb_65485,CC1(CC2(CO2)C1)C#C,2.89497,1.22515,1.01346,1.2444,81.5,-0.2567,0.0485,0.3052,1226.758,0.156634,-385.827217,-385.818219,-385.817274,-385.860813,34.727,-1873.5737015881,-1884.8148978141,-1895.483178323,-1745.4005957751 -gdb_65486,CC1(CC2(CO2)C1)C#N,2.9447,1.22214,1.01777,2.3516,76.33,-0.2753,0.0297,0.305,1202.0277,0.146438,-401.935545,-401.9269,-401.925956,-401.969053,32.59,-1792.9463251961,-1803.5198518461,-1813.595763859,-1671.095372558 -gdb_65487,C1CC12CC(C2)(C#N)N,2.93999,1.21522,1.01699,2.8966,80.5,-0.2643,0.0285,0.2928,1223.651,0.159506,-382.054287,-382.045455,-382.04451,-382.088071,33.785,-1855.187060379,-1866.5317955901,-1877.200076099,-1726.7717360921 -gdb_65488,NC1(CC2(CN2)C1)C#N,2.96821,1.22148,1.02103,2.3852,76.9,-0.2532,0.0238,0.277,1196.5813,0.148412,-398.096167,-398.087561,-398.086617,-398.129539,32.816,-1732.862965955,-1743.460337947,-1753.53624996,-1610.5664819271 -gdb_65489,NC1(CC2(CO2)C1)C#N,3.00922,1.21623,1.01932,1.3445,73.03,-0.2734,0.0192,0.2926,1179.1334,0.13558,-417.979375,-417.970874,-417.96993,-418.012694,32.106,-1671.845873322,-1681.620581015,-1691.103497023,-1556.25369545 -gdb_65490,C#CC1(CC2(C1)CC2)O,2.92755,1.22288,1.01601,1.1168,81.92,-0.2551,0.0326,0.2878,1225.8108,0.156863,-385.826104,-385.817062,-385.816117,-385.859737,35.209,-1872.875284071,-1884.0888699011,-1894.75715041,-1744.7253960911 -gdb_65491,C1CC12CC(C2)(C#N)O,2.9514,1.22959,1.02434,3.2001,76.7,-0.2821,0.0128,0.2949,1197.6968,0.146648,-401.932863,-401.92421,-401.923265,-401.966302,33.075,-1791.2633460581,-1801.8318526361,-1811.90713714,-1669.369095299 -gdb_65492,OC1(CC2(CN2)C1)C#C,2.97372,1.22043,1.01639,2.5482,78.26,-0.2426,0.0281,0.2707,1202.2007,0.145724,-401.868167,-401.85933,-401.858386,-401.901556,34.25,-1750.6660237941,-1761.119068716,-1771.194980729,-1628.7403975851 -gdb_65493,OC1(CC2(CN2)C1)C#N,2.99965,1.2262,1.02423,3.0132,73.14,-0.2564,0.0079,0.2643,1174.5942,0.135458,-417.974441,-417.965989,-417.965045,-418.007625,32.138,-1668.7497439161,-1678.5551995501,-1688.038115558,-1553.072852329 -gdb_65494,OC1(CC2(CO2)C1)C#C,3.01912,1.21342,1.01407,2.5131,74.33,-0.2577,0.0239,0.2816,1185.4373,0.132909,-421.751631,-421.742907,-421.741963,-421.784938,33.525,-1689.809573465,-1699.4449741601,-1708.927890168,-1574.5700556511 -gdb_65495,OC1(CC2(CO2)C1)C#N,3.05373,1.21529,1.02016,1.594,69.27,-0.2773,0.0034,0.2807,1159.4252,0.122606,-437.85749,-437.849138,-437.848194,-437.890635,31.435,-1607.6328773521,-1616.6125311421,-1625.502451145,-1498.669077047 -gdb_65496,CC1(CC2(C1)CC2)C=O,3.90763,0.98843,0.92005,2.7433,84.08,-0.2446,-0.0197,0.2248,1345.1427,0.18071,-387.081275,-387.072044,-387.0711,-387.115471,35.072,-2032.6547631961,-2045.5268553131,-2057.381755341,-1891.4872010111 -gdb_65497,CC1(CC2(CC2)O1)C=O,2.94282,1.2468,1.05219,1.9923,76.71,-0.2323,-0.0287,0.2036,1205.508,0.156184,-423.007025,-422.997932,-422.996988,-423.041345,33.89,-1849.7289870971,-1860.9099424591,-1871.578850477,-1721.7541741281 -gdb_65498,CC1(CC2(CN2)C1)C=O,3.41625,1.07557,0.95722,2.2278,80.33,-0.2467,-0.0199,0.2268,1285.7007,0.169464,-403.123498,-403.114429,-403.113485,-403.157501,34.216,-1910.545904359,-1922.630472681,-1933.892376704,-1775.6346069041 -gdb_65499,CC1(CC2(CO2)C1)C=O,3.47502,1.06972,0.95456,1.1784,76.47,-0.2535,-0.0237,0.2297,1268.369,0.156632,-423.006943,-422.997974,-422.99703,-423.040889,33.516,-1849.677531359,-1860.9362978371,-1871.605205855,-1721.4680300241 -gdb_65500,C1CC12CC(C2)(C=O)O,3.57478,1.08315,0.97174,2.4158,77.05,-0.2626,-0.0339,0.2287,1256.4933,0.15756,-423.012385,-423.003741,-423.002797,-423.045726,33.388,-1853.0924353371,-1864.55514224,-1875.224050258,-1724.503291057 -gdb_65501,OC1(CC2(CN2)C1)C=O,3.65879,1.07589,0.96894,2.307,73.54,-0.2511,-0.038,0.2131,1235.037,0.146325,-439.054138,-439.04567,-439.044726,-439.087317,32.485,-1730.6886472701,-1741.372615504,-1751.448527517,-1608.3752204991 -gdb_65502,OC1(CC2(CO2)C1)C=O,3.74459,1.06517,0.96358,2.0717,69.7,-0.2673,-0.0419,0.2253,1220.5856,0.133438,-458.937107,-458.928726,-458.927782,-458.970269,31.808,-1669.5215799861,-1679.371588759,-1688.854504767,-1553.935049695 -gdb_65503,CC1(CC2CC12)C1CC1,3.34614,1.1565,1.12046,0.2374,89.09,-0.2474,0.0905,0.3379,1241.7822,0.206161,-351.112543,-351.103803,-351.102858,-351.145871,35.116,-2188.6089474571,-2203.5668794901,-2216.607144019,-2033.7817693601 -gdb_65504,CC1(CC2CC12)C1CO1,3.03044,1.36093,1.16499,1.4373,81.54,-0.2543,0.0885,0.3428,1144.1998,0.182125,-387.037746,-387.029266,-387.028321,-387.070538,33.406,-2005.3399239351,-2018.6832753111,-2030.53754783,-1863.2913391141 -gdb_65505,CC1(CC2CC12)N1CC1,3.35499,1.22105,1.1863,0.839,86.22,-0.2231,0.0869,0.31,1182.168,0.19408,-367.14687,-367.138281,-367.137337,-367.180051,34.275,-2061.545277556,-2075.7087831951,-2088.156679228,-1913.0032296031 -gdb_65506,CC1(CC2CN12)C1CO1,2.89964,1.41402,1.26363,2.7887,78.12,-0.2356,0.0862,0.3218,1090.5432,0.170511,-403.077025,-403.068702,-403.067758,-403.10969,32.5,-1881.383678602,-1893.936368638,-1905.198272661,-1745.6327741051 -gdb_65507,CC1(CC2NC12)C1CC1,3.4147,1.15967,1.12441,1.5863,85.78,-0.2253,0.0853,0.3106,1216.896,0.194844,-367.152268,-367.143692,-367.142748,-367.185354,34.314,-2064.932571138,-2079.104234394,-2091.552130427,-1916.3309098301 -gdb_65508,CC1(CC2NC12)C1CO1,3.10032,1.3565,1.168,0.5867,78.17,-0.2282,0.0848,0.313,1121.5474,0.170693,-403.077381,-403.069026,-403.068082,-403.110115,32.66,-1881.607071806,-1894.1396815541,-1905.401585577,-1745.89946543 -gdb_65509,CC1(CC2NC12)N1CC1,3.4263,1.22485,1.19157,0.9212,82.8,-0.2238,0.087,0.3108,1157.0237,0.182713,-383.186796,-383.178345,-383.177401,-383.219939,33.495,-1937.995030546,-1951.355952174,-1963.210852202,-1795.8065112181 -gdb_65510,CC1(CC2OC12)C1CC1,3.45431,1.16013,1.12561,1.8109,81.6,-0.2473,0.086,0.3333,1196.7234,0.181985,-387.036542,-387.02803,-387.027086,-387.069666,33.612,-2004.584403099,-2017.9076741871,-2029.762574215,-1862.744151266 -gdb_65511,CC1(CC2OC12)C1CO1,3.13591,1.35468,1.16908,1.7075,74.06,-0.2523,0.0793,0.3316,1102.4111,0.157893,-422.96122,-422.95295,-422.952005,-422.99394,31.931,-1820.9859373521,-1832.683332621,-1843.35161313,-1692.007109983 -gdb_65512,CC1(CC2OC12)N1CC1,3.46722,1.22725,1.18933,1.7076,78.67,-0.2326,0.084,0.3166,1137.8458,0.169849,-403.070919,-403.062512,-403.061568,-403.10406,32.82,-1877.5521086481,-1890.0520879281,-1901.313991951,-1742.099898435 -gdb_65513,CC1(CN2CC12)C1CC1,3.42835,1.16206,1.11989,1.5987,85.26,-0.2281,0.0813,0.3093,1220.0299,0.194764,-367.149543,-367.140964,-367.14002,-367.182719,34.093,-2063.222609113,-2077.392389842,-2089.840285875,-1914.677423615 -gdb_65514,CC1(CN2CC12)C1CO1,3.07579,1.37857,1.16938,3.1807,77.85,-0.2316,0.0748,0.3065,1120.9813,0.170504,-403.073406,-403.065047,-403.064103,-403.106174,32.46,-1879.112723531,-1891.6428232431,-1902.904727266,-1743.426452461 -gdb_65515,CC1(OC2CC12)C1CC1,3.50472,1.19248,1.15626,1.5629,82.02,-0.2293,0.0842,0.3134,1184.5962,0.181883,-387.034958,-387.026481,-387.025537,-387.067907,33.769,-2003.5904288431,-2016.935662746,-2028.790562774,-1861.640362935 -gdb_65516,CC1(OC2CC12)C1CN1,3.11349,1.43865,1.22003,1.7661,77.75,-0.2408,0.0736,0.3144,1092.7152,0.170774,-403.079251,-403.070917,-403.069973,-403.111961,32.702,-1882.7805136361,-1895.326301073,-1906.588205096,-1747.057847044 -gdb_65517,CC1(OC2CC12)C1CO1,3.01133,1.49035,1.2524,1.6279,74.52,-0.236,0.0787,0.3147,1064.2069,0.1578,-422.959602,-422.951366,-422.950422,-422.99219,31.999,-1819.9706277901,-1831.689358365,-1842.358266383,-1690.908969233 -gdb_65518,OC1(CC2CC12)C1CC1,3.56657,1.1719,1.15197,1.3268,82.26,-0.248,0.0703,0.3183,1188.2531,0.182599,-387.045005,-387.036566,-387.035622,-387.077845,33.838,-2009.8950117661,-2023.264091011,-2035.118991039,-1867.8765473771 -gdb_65519,OC1(CC2CC12)C1CN1,3.66636,1.1797,1.15433,2.9768,78.42,-0.2341,0.0637,0.2977,1159.4965,0.17156,-403.087381,-403.079024,-403.07808,-403.120186,32.877,-1887.8821618061,-1900.413516536,-1911.675420559,-1752.2191085691 -gdb_65520,OC1(CC2CC12)C1CO1,3.21704,1.34728,1.17417,1.4367,74.65,-0.254,0.0671,0.3211,1104.1271,0.158582,-422.966305,-422.958099,-422.957155,-422.998946,32.148,-1824.176820617,-1835.9143764621,-1846.58328448,-1695.148420037 -gdb_65521,OC1(CC2NC12)C1CC1,3.72802,1.18135,1.14632,2.5747,78.86,-0.2364,0.0763,0.3127,1163.019,0.171681,-403.088124,-403.080039,-403.079095,-403.120641,32.57,-1888.348400993,-1901.0504381711,-1912.312342194,-1752.504625164 -gdb_65522,OC1(CC2NC12)C1CN1,3.80335,1.18872,1.15454,3.4156,75.02,-0.2349,0.0712,0.3061,1133.3464,0.160697,-419.129124,-419.121202,-419.120257,-419.161547,31.506,-1765.472098649,-1777.3872395411,-1788.05552005,-1635.946710941 -gdb_65523,OC1(CC2NC12)C1CO1,3.34097,1.34196,1.1814,1.4173,70.9,-0.2418,0.0709,0.3127,1079.3051,0.147643,-439.008246,-439.000395,-438.999451,-439.040636,30.858,-1701.891004242,-1712.962145529,-1723.038057542,-1579.08247287 -gdb_65524,OC1(CC2OC12)C1CC1,3.76704,1.18082,1.14731,1.845,74.82,-0.245,0.0772,0.3221,1144.1351,0.158727,-422.970057,-422.962007,-422.961063,-423.002619,31.971,-1826.5312343851,-1838.3666816341,-1849.0355896521,-1697.453260594 -gdb_65525,OC1(CC2OC12)C1CN1,3.84248,1.18802,1.15561,1.84,71.05,-0.2401,0.067,0.3071,1114.6104,0.147672,-439.010649,-439.002742,-439.001798,-439.043164,30.945,-1703.3989083691,-1714.434909152,-1724.510821165,-1580.668815622 -gdb_65526,OC1(CC2OC12)C1CO1,3.24595,1.36444,1.18247,2.7549,67.18,-0.253,0.0555,0.3085,1059.77,0.13416,-458.884061,-458.876022,-458.875078,-458.916657,30.753,-1636.2347375721,-1646.299354423,-1655.782270431,-1520.293037187 -gdb_65527,OC1(CN2CC12)C1CC1,3.67371,1.17165,1.14882,1.6286,78.64,-0.2313,0.0589,0.2902,1168.7304,0.170922,-403.081246,-403.072913,-403.071969,-403.114042,32.941,-1884.032394091,-1896.5788090371,-1907.84071306,-1748.363693273 -gdb_65528,OC1(CN2CC12)C1CN1,3.7798,1.18024,1.15238,2.9176,74.87,-0.2389,0.0513,0.2902,1139.4402,0.159826,-419.122875,-419.114627,-419.113682,-419.155691,31.97,-1761.5507949081,-1773.2613678661,-1783.929648375,-1632.272018237 -gdb_65529,OC1(CN2CC12)C1CO1,3.26504,1.3636,1.17805,2.9403,71.13,-0.2354,0.0541,0.2895,1081.2378,0.146947,-439.001254,-438.993177,-438.992233,-439.03383,31.217,-1697.5034613141,-1708.4327855671,-1718.50869758,-1574.811646616 -gdb_65530,CC1(CC2CC1C2)C#C,2.7541,1.53023,1.29716,0.6965,87.65,-0.2525,0.0593,0.3118,1081.3237,0.183354,-349.916322,-349.908125,-349.90718,-349.948384,33.76,-2065.821123882,-2079.3426878141,-2091.196960333,-1923.570481163 -gdb_65531,CC1(CC2CC1C2)C#N,2.75579,1.54679,1.31017,4.1251,82.15,-0.3008,0.0413,0.3421,1053.7994,0.173246,-366.026015,-366.018175,-366.017231,-366.057922,31.593,-1986.050297275,-1998.9067016671,-2010.16860569,-1850.0797646281 -gdb_65532,CC1(CC2CC1O2)C#C,2.82262,1.55131,1.31024,1.1584,80.22,-0.2426,0.05,0.2926,1039.3077,0.159156,-385.838973,-385.83095,-385.830005,-385.870971,32.426,-1880.9506973921,-1892.8037148931,-1903.471995402,-1751.7748321971 -gdb_65533,CC1(CC2CC1O2)C#N,2.82443,1.56639,1.32223,2.7727,74.91,-0.2663,0.0307,0.297,1012.5774,0.148938,-401.947487,-401.939819,-401.938875,-401.979328,30.306,-1800.4400376741,-1811.6266406171,-1821.70255263,-1677.5430275331 -gdb_65534,CC1(CC2CN1C2)C#N,2.8187,1.59831,1.36059,4.5523,78.71,-0.249,0.029,0.278,1014.3848,0.161483,-382.051054,-382.043383,-382.042439,-382.082789,30.794,-1853.1583237821,-1865.2315969421,-1875.90050496,-1723.4572335541 -gdb_65535,CC1(CN2CC1C2)C#N,2.8334,1.56175,1.31611,3.6262,78.58,-0.2437,0.0342,0.2779,1028.8454,0.161675,-382.052319,-382.044609,-382.043665,-382.084165,30.709,-1853.952122667,-1866.000922976,-1876.669830994,-1724.320685938 -gdb_65536,CC1(NC2CC1C2)C#N,2.80201,1.5934,1.33495,3.4632,79.01,-0.2426,0.0267,0.2692,1022.9772,0.161513,-382.063338,-382.055572,-382.054628,-382.095192,31.141,-1860.866644338,-1872.880304143,-1883.549212161,-1731.240227681 -gdb_65537,CC1(OC2CC1C2)C#C,2.86294,1.59767,1.3355,1.6484,80.71,-0.2433,0.0395,0.2828,1028.3485,0.158795,-385.835161,-385.827149,-385.826205,-385.867123,32.514,-1878.5586330841,-1890.418553184,-1901.087461202,-1749.360177565 -gdb_65538,CC1(OC2CC1C2)C#N,2.86233,1.61771,1.34856,4.4403,75.31,-0.266,0.021,0.287,1001.3389,0.148451,-401.942828,-401.935146,-401.934201,-401.974647,30.483,-1797.5164732431,-1808.69429106,-1818.769575564,-1674.605657904 -gdb_65539,NC1(CC2CC1C2)C#N,2.83606,1.53812,1.31856,3.0619,79.04,-0.2653,0.0344,0.2998,1030.7304,0.162452,-382.071806,-382.064134,-382.06319,-382.103562,31.046,-1866.18039055,-1878.2530362011,-1888.921944219,-1736.492478011 -gdb_65540,NC1(CC2CC1N2)C#N,2.86576,1.56195,1.32824,4.4104,75.31,-0.2484,0.0317,0.2801,1005.8803,0.151044,-398.107498,-398.099998,-398.099054,-398.139119,30.283,-1739.9732704341,-1751.2646673801,-1761.340579393,-1616.578018147 -gdb_65541,NC1(CC2CC1O2)C#N,2.88595,1.56594,1.33036,1.6956,71.75,-0.2624,0.0261,0.2884,990.4071,0.137832,-417.988223,-417.980624,-417.979679,-418.020024,29.939,-1677.398072954,-1687.738793765,-1697.221082264,-1560.85333642 -gdb_65542,NC1(CN2CC1C2)C#N,2.92016,1.55141,1.32396,2.6459,75.47,-0.2423,0.0278,0.2701,1006.0819,0.150855,-398.098142,-398.0906,-398.089656,-398.129828,30.182,-1734.10229623,-1745.367337798,-1755.443249811,-1610.747832028 -gdb_65543,OC1(CC2CC1C2)C#C,2.90139,1.51667,1.31031,1.0614,80.74,-0.2541,0.0367,0.2908,1039.9338,0.1596,-385.843239,-385.835253,-385.834308,-385.875199,32.588,-1883.627650786,-1895.5038861201,-1906.172166629,-1754.427940249 -gdb_65544,OC1(CC2CC1C2)C#N,2.89621,1.53371,1.32345,3.4786,75.36,-0.2886,0.0178,0.3065,1012.6162,0.149355,-401.950612,-401.943005,-401.942061,-401.982373,30.47,-1802.401003299,-1813.6258842911,-1823.701796304,-1679.453792438 -gdb_65545,OC1(CC2CC1N2)C#N,2.9422,1.5531,1.33587,5.288,71.59,-0.26,0.0229,0.2829,987.1075,0.138365,-417.988373,-417.981133,-417.980189,-418.019843,29.226,-1677.4921993041,-1688.058195846,-1697.541111854,-1560.739757291 -gdb_65546,OC1(CC2CC1O2)C#C,2.95485,1.54399,1.32316,2.6643,73.3,-0.2404,0.0288,0.2692,999.0026,0.13511,-421.760603,-421.752704,-421.75176,-421.792612,31.385,-1695.4395842131,-1705.592679833,-1715.075595841,-1579.385559717 -gdb_65547,OC1(CC2CC1O2)C#N,2.94635,1.56265,1.33685,2.5918,68.07,-0.2649,0.0098,0.2747,971.8651,0.12478,-437.866843,-437.859324,-437.85838,-437.898629,29.317,-1613.5019690291,-1623.004337816,-1631.894257819,-1503.6853839931 -gdb_65548,OC1(CN2CC1C2)C#C,2.99043,1.52952,1.31556,1.421,77.17,-0.2221,0.0299,0.2521,1015.1231,0.14802,-401.869993,-401.862119,-401.861174,-401.901914,31.722,-1751.811855228,-1762.869191317,-1772.944475821,-1628.965045807 -gdb_65549,OC1(CN2CC1C2)C#N,2.98526,1.54587,1.3285,2.4247,71.87,-0.2427,0.0104,0.2531,988.185,0.137738,-417.976438,-417.968954,-417.96801,-418.008137,29.611,-1670.002879389,-1680.4157637351,-1689.898679743,-1553.394136937 -gdb_65550,CC1(CC2CC1C2)C=O,2.55124,1.6238,1.32967,2.5106,81.86,-0.2463,-0.02,0.2263,1058.5239,0.183605,-387.095452,-387.08734,-387.086396,-387.127928,32.363,-2041.5509582891,-2055.1252329771,-2066.980133005,-1899.3040806241 -gdb_65551,CC1(CC2CC1O2)C=O,2.58834,1.66197,1.35347,1.8796,74.33,-0.2485,-0.0257,0.2228,1013.8666,0.159111,-423.015878,-423.007844,-423.0069,-423.048386,31.2,-1855.2843242741,-1867.1298116671,-1877.798719685,-1726.1724649971 -gdb_65552,CC1(CC2CN1C2)C=O,2.75658,1.57661,1.35777,2.3844,78.22,-0.2391,-0.0239,0.2151,1031.7849,0.171722,-403.123338,-403.115315,-403.114371,-403.155781,31.643,-1910.445502919,-1923.1864456551,-1934.448349678,-1774.5552914241 -gdb_65553,CC1(OC2CC1C2)C=O,2.92006,1.51776,1.33536,2.488,74.66,-0.2394,-0.0287,0.2107,1028.374,0.158646,-423.014771,-423.006672,-423.005727,-423.047708,31.405,-1854.5896718111,-1866.394371119,-1877.062651628,-1725.747013895 -gdb_65554,OC1(CC2CC1C2)C=O,3.27907,1.37178,1.26011,2.5054,75.68,-0.2612,-0.0355,0.2257,1057.9226,0.160383,-423.027509,-423.019935,-423.018991,-423.05934,30.703,-1862.5828814531,-1874.7170229861,-1885.385931004,-1733.0461985831 -gdb_65555,OC1(CC2CC1O2)C=O,3.36534,1.38542,1.26848,3.162,68.85,-0.2491,-0.0442,0.2049,1019.0884,0.135911,-458.944016,-458.936589,-458.935645,-458.975776,29.484,-1673.8570396671,-1684.3056920261,-1693.788608034,-1557.3907417581 -gdb_65556,OC1(CN2CC1C2)C=O,3.40906,1.37781,1.26244,1.8371,72.76,-0.2339,-0.0406,0.1933,1033.6619,0.148913,-439.054199,-439.046799,-439.045854,-439.085872,29.757,-1730.726925319,-1742.0810731651,-1752.156357669,-1607.468469994 -gdb_65557,CC1(CCC1)CC2CC2,3.20915,0.94274,0.89192,0.1119,92.47,-0.2626,0.0813,0.3439,1484.4892,0.229092,-352.338003,-352.328359,-352.327415,-352.372615,37.594,-2329.7445066831,-2345.9122760681,-2360.139160116,-2162.3520883701 -gdb_65558,CC1(CC2CC2)CCO1,3.45343,0.96855,0.8996,1.4691,85.7,-0.2384,0.0791,0.3176,1428.8274,0.205081,-388.266992,-388.257451,-388.256507,-388.301874,36.033,-2148.8512322351,-2163.3059020501,-2176.346794088,-1994.7431794521 -gdb_65559,CC1(COC1)CC2CC2,3.1855,0.95739,0.89689,1.9944,85.07,-0.2415,0.076,0.3175,1432.4213,0.205219,-388.257386,-388.24779,-388.246846,-388.292855,35.792,-2142.8233807811,-2157.2435376011,-2170.284429639,-1989.083675781 -gdb_65560,CC1(CC2CO2)CCC1,3.7647,0.91471,0.8773,1.6509,85.8,-0.261,0.0806,0.3416,1448.1568,0.205086,-388.262061,-388.252633,-388.251689,-388.296596,35.867,-2145.7569853561,-2160.2825636881,-2173.323455726,-1991.4311869501 -gdb_65561,CC1(CC2CO2)CCO1,3.52165,0.96387,0.89401,2.5256,78.15,-0.246,0.0691,0.315,1385.604,0.180984,-424.189481,-424.180107,-424.179163,-424.224512,34.376,-1963.8791492871,-1976.6608801081,-1988.5157801361,-1822.9795334451 -gdb_65562,CC1(CC2CO2)COC1,3.59976,0.95011,0.88252,1.4097,78.37,-0.246,0.0744,0.3205,1387.1755,0.181298,-424.180966,-424.171667,-424.170722,-424.215872,34.04,-1958.5359101521,-1971.3647041481,-1983.2189766671,-1817.557855685 -gdb_65563,CC1(CCC1)OC2CC2,3.68737,0.98133,0.92525,0.9969,86.29,-0.2325,0.0868,0.3193,1404.15,0.20454,-388.261612,-388.252221,-388.251277,-388.295963,36.386,-2145.4752338151,-2160.0240299801,-2173.064922018,-1991.033973753 -gdb_65564,CC1(CCC1)CN2CC2,3.30775,0.98445,0.92814,0.9913,89.78,-0.2299,0.081,0.3109,1420.5079,0.217354,-368.372964,-368.363498,-368.362554,-368.407318,36.509,-2203.078677488,-2218.468963222,-2232.102851265,-2041.90173582 -gdb_65565,CC1(CN2CC2)CCO1,3.24052,1.02435,0.95411,1.9071,82.4,-0.2335,0.0782,0.3117,1357.302,0.193226,-404.30013,-404.290702,-404.289758,-404.335066,35.029,-2021.0414541331,-2034.6778522121,-2047.125748245,-1873.344660803 -gdb_65566,CC1(COC1)CN2CC2,3.09897,1.03318,0.94444,1.6653,82.43,-0.2371,0.0787,0.3158,1358.1043,0.193418,-404.292137,-404.282686,-404.281742,-404.327498,34.756,-2016.0257746961,-2029.6477400681,-2042.095636101,-1868.595672691 -gdb_65567,CC1(COC1)OC2CC2,3.32537,1.03682,0.98297,2.147,78.58,-0.2446,0.077,0.3216,1317.7858,0.180899,-424.177846,-424.16866,-424.167716,-424.212481,34.495,-1956.578082072,-1969.477784585,-1981.332684613,-1815.429972666 -gdb_65568,C1CC(C1)(CC2CC2)O,2.95344,1.03036,0.93398,1.2929,85.31,-0.2526,0.0713,0.3239,1395.8387,0.205366,-388.268541,-388.259155,-388.258211,-388.302835,36.516,-2149.8232436761,-2164.3751773861,-2177.416069424,-1995.346215601 -gdb_65569,C1CC1CC2(COC2)O,3.10741,1.01069,0.92268,0.8448,78.25,-0.2497,0.0626,0.3123,1365.5443,0.181615,-424.186209,-424.177023,-424.176079,-424.220598,34.629,-1961.8259398391,-1974.7256423521,-1986.58054238,-1820.5234632191 -gdb_65570,OC1(CC2CO2)CCC1,3.0331,1.02185,0.92818,3.1002,77.81,-0.2541,0.0631,0.3172,1352.9742,0.181332,-424.191319,-424.182135,-424.181191,-424.22569,34.808,-1965.0325108291,-1977.93346836,-1989.788368388,-1823.7187390471 -gdb_65571,OC1(CC2CO2)COC1,3.19009,1.00208,0.91509,2.1011,70.82,-0.2575,0.0534,0.3108,1323.3876,0.157578,-460.108225,-460.099249,-460.098305,-460.142686,32.904,-1776.5570451341,-1787.81079154,-1798.479699558,-1648.4146872621 -gdb_65572,C1CC(C1)(CN2CC2)O,3.1704,1.05086,0.96757,2.5543,82.79,-0.241,0.0782,0.3191,1341.429,0.194206,-404.306113,-404.297131,-404.296187,-404.339955,34.905,-2024.79584048,-2038.712107573,-2051.160003606,-1876.412552304 -gdb_65573,C1CN1CC2(COC2)O,3.35039,1.03026,0.9559,3.1983,75.55,-0.2427,0.0729,0.3156,1309.6062,0.170465,-440.223621,-440.214819,-440.213875,-440.257619,33.041,-1836.698135203,-1848.949620919,-1860.211524942,-1701.527676531 -gdb_65574,CC1(CC2CC2C1)C#C,3.24865,1.21095,1.16719,0.6495,87.41,-0.255,0.06,0.315,1176.4894,0.18259,-349.92377,-349.915033,-349.914089,-349.956548,34.978,-2070.494810914,-2083.6775199861,-2095.532420014,-1928.6934646391 -gdb_65575,CC1(CC2CC2C1)C#N,3.23803,1.2209,1.17632,4.0756,81.92,-0.2836,0.0421,0.3257,1147.8664,0.172473,-366.033344,-366.024972,-366.024028,-366.065968,32.808,-1990.6493107361,-2003.1718803401,-2014.433784363,-1855.1287020421 -gdb_65576,CC1(CC2CC2N1)C#N,3.29741,1.24865,1.19273,4.6902,78.72,-0.231,0.0376,0.2687,1120.6812,0.160602,-382.071794,-382.063452,-382.062508,-382.104587,32.474,-1866.1728604421,-1877.8250750631,-1888.493983081,-1737.1356747361 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-gdb_65581,CC1(CC2OC2C1)C#C,3.37862,1.23692,1.20183,1.3697,80.05,-0.2577,0.0548,0.3125,1115.9064,0.158549,-385.854803,-385.84643,-385.845486,-385.887221,33.234,-1890.8841648621,-1902.5175542131,-1913.186462231,-1761.9718534471 -gdb_65582,CC1(CC2OC2C1)C#N,3.37092,1.24732,1.21171,2.9745,74.69,-0.2786,0.0361,0.3148,1087.0967,0.148368,-401.963693,-401.955678,-401.954734,-401.995945,31.097,-1810.609448528,-1821.578305848,-1831.654217861,-1687.970344586 -gdb_65583,CC1(OC2CC2O1)C#C,2.97825,1.4916,1.30136,0.9541,73.45,-0.2495,0.0343,0.2838,1033.4423,0.133496,-421.768222,-421.759981,-421.759037,-421.800711,32.101,-1700.2205752841,-1710.1590628261,-1719.641978834,-1584.4677551081 -gdb_65584,CC1(OC2CC2O1)C#N,2.99079,1.50474,1.31303,3.4607,68.36,-0.2754,0.0173,0.2927,1007.2749,0.123074,-437.874266,-437.86634,-437.865396,-437.906617,30.145,-1618.1599683361,-1627.4069409601,-1636.296860963,-1508.6979258851 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-gdb_65589,OC1(CC2CC2C1)C#C,3.54115,1.21945,1.19693,1.2014,80.66,-0.2614,0.0391,0.3005,1121.6782,0.159073,-385.853721,-385.845399,-385.844454,-385.886007,33.56,-1890.2052001241,-1901.8705924341,-1912.538872943,-1761.210057521 -gdb_65590,OC1(CC2CC2C1)C#N,3.52917,1.22721,1.20441,3.4658,75.31,-0.2838,0.0203,0.3041,1094.3456,0.148795,-401.960977,-401.953027,-401.952083,-401.993079,31.452,-1808.9051340841,-1819.9147794891,-1829.990691502,-1686.1719037921 -gdb_65591,OC1(CC2CN2C1)C#C,3.59975,1.24157,1.2096,2.2554,77.41,-0.2296,0.0324,0.262,1092.322,0.14731,-401.889739,-401.881526,-401.880581,-401.921979,32.684,-1764.2026479421,-1775.04725848,-1785.122542984,-1641.556013892 -gdb_65592,OC1(CC2CN2C1)C#N,3.58587,1.24939,1.21758,2.7023,72.14,-0.2443,0.0128,0.2572,1065.1996,0.137027,-417.995856,-417.988025,-417.987081,-418.027889,30.574,-1682.187849151,-1692.382987874,-1701.865903882,-1565.788694705 -gdb_65593,OC1(CC2NC2C1)C#C,2.89735,1.34532,1.21477,2.4062,76.56,-0.2419,0.0319,0.2739,1090.7922,0.147384,-401.890663,-401.882323,-401.881379,-401.923402,32.887,-1764.782466258,-1775.547383153,-1785.623295166,-1642.4489591991 -gdb_65594,OC1(CC2NC2C1)C#N,2.91505,1.35325,1.22693,2.6898,71.43,-0.2564,0.0125,0.2689,1063.7415,0.137108,-417.997961,-417.989995,-417.989051,-418.030556,30.78,-1683.508755596,-1693.619180604,-1703.102096612,-1567.462261208 -gdb_65595,OC1(CC2OC2C1)C#C,3.55734,1.2357,1.21425,2.5814,73.22,-0.2564,0.0353,0.2917,1077.7227,0.134405,-421.777233,-421.768982,-421.768038,-421.80974,32.178,-1705.8750588831,-1715.8072713351,-1725.290187343,-1590.133533869 -gdb_65596,OC1(CC2OC2C1)C#N,3.54912,1.24526,1.22364,2.676,68.02,-0.2735,0.0167,0.2902,1049.5534,0.124107,-437.883974,-437.876102,-437.875158,-437.916256,30.091,-1624.2518257081,-1633.5326838181,-1642.422603821,-1514.746485136 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-gdb_65673,CC1(CC=O)C2CCN12,4.04615,0.96643,0.94049,3.6085,79.64,-0.2295,-0.0179,0.2116,1321.2444,0.169598,-403.112416,-403.103396,-403.102452,-403.14663,33.546,-1903.5918496211,-1915.707165884,-1926.969069907,-1768.812956565 -gdb_65674,CC1(CC=O)C2COC12,4.20629,0.9333,0.90544,2.7076,75.98,-0.2428,-0.0256,0.2172,1328.7727,0.15707,-422.987001,-422.978082,-422.977138,-423.021142,32.818,-1837.1637468811,-1848.453888809,-1859.1227968271,-1709.076609801 -gdb_65675,CC1(NC=O)C2CCC12,3.40727,1.12878,1.10585,3.4674,79.82,-0.2432,0.0295,0.2727,1205.455,0.170976,-403.144401,-403.135595,-403.134651,-403.177954,33.545,-1923.662724986,-1935.9123281751,-1947.174232198,-1788.469048481 -gdb_65676,CC1(NC=O)C2COC12,3.42142,1.16425,1.10577,2.3321,72.48,-0.2379,0.0217,0.2597,1154.8325,0.14675,-439.059225,-439.050605,-439.04966,-439.092951,31.998,-1733.8807855531,-1744.469372419,-1754.544656923,-1611.910606205 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-gdb_65693,CC1(CC1C#C)OC=O,3.06052,0.96878,0.91707,3.5517,76.57,-0.2581,-0.0024,0.2557,1327.2312,0.132232,-421.803063,-421.793626,-421.792682,-421.837405,34.344,-1722.0836163531,-1731.2716031311,-1740.7545191391,-1607.4935703541 -gdb_65694,CC1(CC1C#N)NC=O,2.60296,1.20469,1.05573,6.5524,74.25,-0.2646,0.0079,0.2725,1189.2036,0.134873,-418.037225,-418.027986,-418.027042,-418.0716,33.248,-1708.147268972,-1717.458875023,-1726.941791031,-1593.2177406041 -gdb_65695,CC1(CC1C#N)OC=N,3.10719,0.97,0.92258,0.9098,76.31,-0.2769,0.0013,0.2783,1321.3431,0.134213,-418.007316,-417.998069,-417.997125,-418.041742,33.202,-1689.379102291,-1698.68568827,-1708.168604278,-1574.4815768821 -gdb_65696,CC1(CC1C#N)OC=O,3.1026,0.96821,0.92019,2.1115,71.25,-0.2918,-0.0169,0.275,1298.7578,0.121909,-437.908952,-437.899877,-437.898933,-437.94313,32.248,-1639.92574551,-1648.4517102931,-1657.341630296,-1531.6101620021 -gdb_65697,CC1(CC=O)CC1C#C,4.50385,0.80773,0.76705,2.1441,84.11,-0.2415,-0.0272,0.2143,1493.5068,0.155366,-385.857914,-385.84795,-385.847006,-385.893223,36.201,-1892.836345361,-1903.4713678931,-1914.140275911,-1765.738162465 -gdb_65698,CC1(CC=O)CC1C#N,4.52143,0.81001,0.7693,2.9565,78.29,-0.2619,-0.0394,0.2225,1461.5953,0.145188,-401.96524,-401.955655,-401.954711,-402.000396,34.027,-1811.5802049511,-1821.563873141,-1831.639785154,-1690.7633871451 -gdb_65699,CC1(CC=O)NC1C#C,4.20755,0.89939,0.83228,2.8096,80.59,-0.2453,-0.0389,0.2064,1387.8875,0.144135,-401.897246,-401.887424,-401.88648,-401.932704,35.22,-1768.913358005,-1778.7483065621,-1788.824218575,-1648.2860479171 -gdb_65700,CC1(CC=O)NC1C#N,4.12946,0.92035,0.84991,4.5747,74.68,-0.2704,-0.0547,0.2156,1340.5975,0.133868,-418.003265,-417.99383,-417.992885,-418.038303,33.128,-1686.837063332,-1696.025677619,-1705.5079661181,-1572.323573431 -gdb_65701,CC1(CC=O)OC1C#C,5.05664,0.81607,0.77146,2.6282,76.96,-0.2512,-0.0316,0.2196,1450.2549,0.131158,-421.782281,-421.772526,-421.771582,-421.817622,34.602,-1709.0427243151,-1718.0311632311,-1727.5140792391,-1595.079559807 -gdb_65702,CC1(CC=O)OC1C#N,5.05448,0.81892,0.77361,2.0378,71.36,-0.2676,-0.0454,0.2222,1418.8564,0.120759,-437.885719,-437.876304,-437.87536,-437.920943,32.588,-1625.3468289131,-1633.6594406361,-1642.5493606391,-1517.6876198191 -gdb_65703,OC1(CC=O)CC1C#C,4.82296,0.83881,0.79171,3.1141,76.88,-0.2429,-0.0232,0.2197,1421.0565,0.131382,-421.783533,-421.773728,-421.772783,-421.81898,35.08,-1709.828365583,-1718.785429049,-1728.267717548,-1595.9317170291 -gdb_65704,OC1(CC=O)CC1C#N,4.85405,0.84099,0.79312,1.2471,71.25,-0.2577,-0.036,0.2217,1391.2929,0.12094,-437.888733,-437.879156,-437.878212,-437.924422,33.099,-1627.2381410391,-1635.4490963041,-1644.339016307,-1519.87072363 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-gdb_65725,CC1(CC=O)CC2OC12,3.97008,0.98424,0.9293,2.2348,75.33,-0.2518,-0.0256,0.2262,1287.1093,0.156651,-422.995171,-422.986266,-422.985322,-423.029229,33.067,-1842.2904954111,-1853.589422465,-1864.258330483,-1714.151275084 -gdb_65726,CC1(CC=O)CN2CC12,3.94015,0.98655,0.92723,2.1707,78.81,-0.2417,-0.0257,0.216,1310.7841,0.169421,-403.108455,-403.09948,-403.098536,-403.142489,33.564,-1901.1062864721,-1913.2498406401,-1924.511744663,-1766.214441796 -gdb_65727,CC1(CC=O)OC2CC12,4.00199,1.02911,0.96647,3.4675,75.65,-0.2403,-0.0212,0.2191,1263.3516,0.156563,-422.995015,-422.986116,-422.985171,-423.028977,33.236,-1842.1926040071,-1853.495296115,-1864.163576624,-1713.993142816 -gdb_65728,CC1(CN2CC12)NC=O,3.48304,1.19059,1.12598,3.4373,75.48,-0.2371,0.0228,0.2599,1151.3214,0.15915,-419.182811,-419.174128,-419.173184,-419.216057,32.871,-1799.1611743321,-1810.598780875,-1821.267688893,-1670.152226531 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-gdb_67013,CC12C3CC1(O)C(=O)C23,2.23159,1.72272,1.62627,3.0026,72.8,-0.2396,0.0071,0.2466,962.2326,0.135181,-421.804275,-421.796257,-421.795313,-421.836507,30.981,-1722.8441572611,-1732.9225793101,-1742.4054953181,-1606.930067272 -gdb_67014,CC12C3CC1(O)C(=O)N23,2.21136,1.78673,1.65136,3.23,68.76,-0.2478,0.0013,0.2491,938.0194,0.123248,-437.85112,-437.843151,-437.842207,-437.883355,30.325,-1603.6356450221,-1612.855634759,-1621.745554762,-1494.100811527 -gdb_67015,CC12C3N1CC2(C)C3=O,2.26721,1.72453,1.53192,2.7665,76.11,-0.2288,-0.0033,0.2255,996.8671,0.146501,-401.913476,-401.905081,-401.904137,-401.946161,31.763,-1779.097829075,-1789.8282329751,-1799.904144988,-1656.7304365301 -gdb_67016,CC12C3N1CC2(O)C3=O,2.35039,1.7225,1.58039,1.7557,69.38,-0.2382,-0.0106,0.2275,946.9399,0.123362,-437.840352,-437.832477,-437.831533,-437.872466,30.126,-1596.87862811,-1606.157603693,-1615.047523696,-1487.267866026 -gdb_67017,CC12C3NC1(C)C(=O)C23,2.18606,1.73719,1.57649,2.7528,76.18,-0.2162,0.0055,0.2217,992.5634,0.14688,-401.914551,-401.906159,-401.905215,-401.947261,31.876,-1779.7724012501,-1790.5046876771,-1800.58059969,-1657.4206964301 -gdb_67018,CC12C3OC1(C)C(=O)C23,2.19038,1.75569,1.57909,3.726,72.41,-0.2232,0.0016,0.2249,977.6242,0.13377,-421.788974,-421.780632,-421.779687,-421.82168,31.381,-1713.2426420521,-1723.1177511851,-1732.600039684,-1597.625991329 -gdb_67019,CC12CC3C(C1=O)C23O,2.22423,1.72738,1.5601,2.2339,72.37,-0.2331,0.0066,0.2397,970.3268,0.134565,-421.794304,-421.786083,-421.785139,-421.826795,31.489,-1716.5872650221,-1726.5383027441,-1736.0212187521,-1600.8356998641 -gdb_67020,CC12NC3C(C1=O)C23O,2.21271,1.75192,1.583,4.8823,68.88,-0.2224,0.0051,0.2275,950.1419,0.12325,-437.82452,-437.81653,-437.815585,-437.856758,30.681,-1586.9439056221,-1596.1507176701,-1605.040010164,-1477.410954654 -gdb_67021,OC12C3CC1(O)C(=O)C23,2.27199,1.74529,1.6246,3.1809,65.34,-0.2417,0.0007,0.2424,918.3084,0.111517,-457.720146,-457.712501,-457.711557,-457.751946,29.796,-1533.7192197511,-1542.25396966,-1550.5508936581,-1430.648983974 -gdb_67022,CC12C3C=CC1(C)CN23,2.14723,2.11137,1.58855,1.6163,82.87,-0.2213,0.0073,0.2286,975.2137,0.171147,-365.980422,-365.972405,-365.971461,-366.012166,32.509,-1957.440279438,-1970.1856147371,-1981.44751876,-1821.3674628241 -gdb_67023,CC12C3C=CC1(O)CN23,2.17439,2.15007,1.61482,2.2974,75.89,-0.225,-0.0027,0.2223,928.4041,0.147593,-401.906537,-401.898825,-401.897881,-401.938033,31.257,-1774.7435441241,-1785.9025366711,-1795.978448684,-1651.6300433781 -gdb_67024,CC12C3CC1(C)C=CC23,2.10264,2.04802,1.60042,0.5323,86.51,-0.2157,0.0226,0.2384,997.8094,0.182884,-349.94067,-349.932549,-349.931604,-349.972481,33.256,-2081.0997130141,-2094.6689676301,-2106.523240149,-1938.6915655361 -gdb_67025,CC12C3CC1(C)N=CN23,2.22988,2.07808,1.66736,2.0068,78.23,-0.2393,-0.0014,0.238,942.8771,0.159589,-382.045456,-382.037604,-382.03666,-382.07713,31.393,-1849.6455284001,-1861.6052224311,-1872.274130449,-1719.9061601231 -gdb_67026,CC12C3CC1(O)C=CC23,2.13211,2.09592,1.63887,0.8746,79.33,-0.2226,0.0178,0.2404,947.8348,0.159079,-385.865744,-385.857749,-385.856805,-385.897585,32.214,-1897.7497408311,-1909.6203285841,-1920.289236602,-1768.4753567231 -gdb_67027,CC12C3OC1(C)C=CC23,2.15483,2.1215,1.62534,1.6444,79.31,-0.2205,0.0075,0.2279,954.7786,0.158447,-385.860525,-385.852581,-385.851636,-385.892244,32.086,-1894.47477136,-1906.377362072,-1917.045642581,-1765.123831154 -gdb_67028,CC12CC3C(C=C1)C23O,2.14312,2.07594,1.62217,0.873,79.33,-0.2195,0.02,0.2395,950.7587,0.15948,-385.863854,-385.856097,-385.855153,-385.895308,31.982,-1896.5637488211,-1908.5836837161,-1919.252591734,-1767.0465187301 -gdb_67029,CC12NC3C(C=C1)C23O,2.16689,2.10402,1.63937,1.4042,75.72,-0.2115,0.0138,0.2253,928.4036,0.14785,-401.894545,-401.886887,-401.885942,-401.925926,31.435,-1767.218456196,-1778.4113342291,-1788.486618733,-1644.032791915 -gdb_67030,CC12OC3C(C=C1)C23O,2.19642,2.14486,1.64603,2.0729,72.41,-0.2266,0.0026,0.2292,908.7962,0.134876,-421.78261,-421.774988,-421.774044,-421.814012,30.915,-1709.249174776,-1719.576090389,-1729.059006397,-1592.814252317 -gdb_67031,OC12C3CC1(O)C=CC23,2.1746,2.10386,1.66074,0.209,72.01,-0.2304,0.0104,0.2408,902.8174,0.135991,-421.789681,-421.782217,-421.781273,-421.8209,30.698,-1713.686290915,-1724.1123529501,-1733.595268958,-1597.136534309 -gdb_67032,CC12C3CC1(C)CCC23,2.03392,1.94403,1.53953,0.3265,88.42,-0.238,0.0834,0.3214,1053.3182,0.207132,-351.155251,-351.146823,-351.145879,-351.187362,34.472,-2215.4086018291,-2230.5623166701,-2243.603208708,-2059.8177452791 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-gdb_67213,CC1(O)C2C3NC1C23O,2.68096,1.71777,1.31813,2.255,71.32,-0.2131,0.0694,0.2825,1001.3375,0.146673,-438.998336,-438.990164,-438.989219,-439.030272,32.926,-1695.672390052,-1706.5421009501,-1716.617385454,-1572.578969594 -gdb_67214,CC1(O)C2C3OC1C23O,2.72805,1.7217,1.32593,0.9575,67.3,-0.2289,0.0694,0.2983,982.5724,0.133851,-458.880406,-458.872353,-458.871409,-458.912278,32.174,-1633.9411921771,-1643.997023902,-1653.4799399101,-1517.5451752761 -gdb_67215,CC12C3CC1C(C)(C)C23,2.57211,1.64234,1.27978,0.4495,89.5,-0.2334,0.0912,0.3245,1121.7219,0.205306,-351.120037,-351.111109,-351.110165,-351.152656,35.976,-2193.3114999031,-2208.1514602441,-2221.192352282,-2038.039417925 -gdb_67216,CC12C3CC1C(C)(C)N23,2.56673,1.74018,1.33104,1.5518,85.73,-0.2283,0.0904,0.3187,1077.7564,0.193436,-367.164675,-367.155825,-367.154881,-367.197266,35.275,-2072.718075301,-2086.7178010911,-2099.165697124,-1923.8057970381 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-gdb_67221,CC12C3OC1C(C)(O)C23,2.68108,1.70711,1.31378,0.7498,74.72,-0.2241,0.0733,0.2974,1032.6535,0.157344,-422.962025,-422.953538,-422.952593,-422.994374,33.487,-1821.4910820971,-1833.052307913,-1843.720588422,-1692.279448889 -gdb_67222,CC12C3CC(C1O3)C2=O,2.57202,2.00648,1.44594,1.502,71.1,-0.2335,-0.0161,0.2174,927.3123,0.136654,-421.801841,-421.794687,-421.793742,-421.833206,28.422,-1721.3168003551,-1731.9373901801,-1741.4196786791,-1604.8586600631 -gdb_67223,CC12C3CC1C(C3)C2=O,2.52103,1.98128,1.44585,3.0694,78.78,-0.229,-0.0008,0.2282,963.173,0.160989,-385.883575,-385.876225,-385.875281,-385.915039,29.714,-1908.9388538101,-1921.2141848681,-1931.883092886,-1779.4278988091 -gdb_67224,CC12C3CC1C(O3)C2=O,2.58687,2.01761,1.46294,3.265,71.64,-0.2245,-0.0154,0.2091,923.6318,0.136516,-421.796781,-421.789587,-421.788643,-421.828204,28.495,-1718.1416048151,-1728.7370942801,-1738.220010288,-1601.7198600451 -gdb_67225,CC12C3CN1C(C3)C2=O,2.5596,2.0387,1.47847,3.3061,75.22,-0.24,-0.0184,0.2216,934.3189,0.149004,-401.913594,-401.906345,-401.905401,-401.94498,29.048,-1779.171875137,-1790.621404351,-1800.697316364,-1655.989348401 -gdb_67226,CC12C3CN1CC3C2=O,2.5972,2.0213,1.48625,2.7616,75.23,-0.2352,-0.0152,0.22,930.4133,0.149147,-401.908659,-401.901434,-401.90049,-401.940026,28.991,-1776.075118222,-1787.5397076521,-1797.615619665,-1652.880668815 -gdb_67227,OC12C3CC(C1N3)C2=O,2.66929,1.99402,1.48085,2.3364,68.15,-0.2356,-0.0153,0.2203,893.7856,0.126062,-437.846846,-437.839992,-437.839048,-437.87785,27.713,-1600.9536715561,-1610.8733338281,-1619.763253831,-1490.6463744821 -gdb_67228,OC12C3CC(C1O3)C2=O,2.69594,1.99561,1.47677,0.9099,64,-0.2366,-0.0239,0.2128,879.0544,0.113081,-457.72421,-457.717405,-457.716461,-457.755227,27.168,-1536.2694163271,-1545.331273796,-1553.628197794,-1432.7078410031 -gdb_67229,OC12C3CC1C(C3)C2=O,2.62141,1.9857,1.47815,2.2442,71.76,-0.234,-0.0059,0.2281,913.8564,0.137602,-421.808776,-421.801818,-421.800874,-421.839837,28.382,-1725.6685752701,-1736.4121568591,-1745.895072867,-1609.0196722421 -gdb_67230,OC12C3CC1C(O3)C2=O,2.68702,2.02257,1.49469,2.4408,64.77,-0.2299,-0.0209,0.209,875.0485,0.113091,-457.720622,-457.713824,-457.712879,-457.751623,27.158,-1534.0179140351,-1543.0841640671,-1551.380460556,-1430.4462985671 -gdb_67231,CC12C3C(C=O)C1CN23,3.10794,1.3169,1.12123,2.5031,77.24,-0.2494,-0.0239,0.2255,1124.2105,0.147301,-401.893982,-401.886062,-401.885118,-401.926574,30.169,-1766.8651686291,-1777.893639304,-1787.969551317,-1644.4394177471 -gdb_67232,CC12C3CC1C(C=O)C23,2.94044,1.32763,1.11409,3.4206,80.59,-0.2384,-0.0157,0.2227,1147.4441,0.159109,-385.853985,-385.845952,-385.845008,-385.886632,30.978,-1890.3708625001,-1902.2176049111,-1912.886512929,-1761.6022506461 -gdb_67233,CC12C3CC1C(C=O)N23,2.73967,1.62344,1.32012,2.2269,75.74,-0.2443,-0.0288,0.2155,1018.8862,0.146983,-401.893268,-401.885275,-401.884331,-401.926094,30.213,-1766.4171272031,-1777.3997897211,-1787.475701734,-1644.1382134271 -gdb_67234,CC12C3CC1N(C=O)C23,3.76677,1.25154,1.17646,4.2158,77.76,-0.2285,0.0206,0.2491,1108.7176,0.147843,-401.912444,-401.904612,-401.903668,-401.944806,30.032,-1778.450239787,-1789.533931254,-1799.609843267,-1655.8801618351 -gdb_67235,CC12C3CN1C(C=O)C23,3.0355,1.36403,1.15723,3.7684,76.7,-0.235,-0.0237,0.2113,1105.068,0.146972,-401.882413,-401.874399,-401.873455,-401.915189,30.395,-1759.605517008,-1770.575001837,-1780.65091385,-1637.295227782 -gdb_67236,CC12C3OC1C(C=O)C23,2.68787,1.69072,1.32059,1.7934,72.23,-0.2385,-0.0289,0.2097,992.932,0.134597,-421.765881,-421.758003,-421.757059,-421.798454,29.61,-1698.751576715,-1708.917850024,-1718.400766032,-1583.051467295 -gdb_67237,OC12C3CC1C(C=O)C23,3.01001,1.34278,1.12582,4.2479,73.04,-0.2371,-0.0157,0.2214,1096.5254,0.135521,-421.772932,-421.765267,-421.764323,-421.805235,29.773,-1703.1761426741,-1713.4760754,-1722.958991408,-1587.306605824 -gdb_67238,OC12C3CC1N(C=O)C23,3.88883,1.25241,1.17649,3.322,70.09,-0.2319,0.0162,0.2481,1057.4715,0.124256,-437.831292,-437.823865,-437.822921,-437.863221,28.809,-1591.1933965701,-1600.7534961851,-1609.643416188,-1481.466545321 -gdb_67239,OC12C3[NH2+]C1[C-](C=O)C23,2.92353,1.1778,0.98314,2.2456,74.59,-0.2229,-0.0775,0.1454,1200.1421,0.122396,-437.819324,-437.810696,-437.809752,-437.85251,32.31,-1583.6833688581,-1592.489830164,-1601.379750167,-1474.745296422 -gdb_67240,OC12C3OC1C(C=O)C23,2.76505,1.64545,1.31846,2.0667,65.09,-0.2404,-0.0261,0.2143,961.1658,0.111011,-457.68378,-457.676327,-457.675383,-457.715925,28.325,-1510.8992274571,-1519.554459094,-1527.851383092,-1408.045482285 -gdb_67241,CC12C3CC1C1(CC1)C23,2.98857,1.5197,1.2769,0.5649,87.25,-0.2289,0.0999,0.3287,1093.5019,0.183155,-349.893409,-349.885516,-349.884572,-349.925302,32.297,-2051.4430101651,-2065.1553368331,-2077.010236861,-1909.086318425 -gdb_67242,CC12C3CC1C1(CC1)N23,2.96044,1.62253,1.3307,1.6587,83.44,-0.2321,0.0938,0.3259,1046.7993,0.171238,-365.937407,-365.929628,-365.928683,-365.969192,31.575,-1930.4479798031,-1943.3426622441,-1954.603938758,-1794.4008910581 -gdb_67243,CC12C3CC1C1(CO1)C23,3.00775,1.55756,1.29742,1.755,79.71,-0.2399,0.0978,0.3377,1046.1424,0.159284,-385.818223,-385.810603,-385.809659,-385.849974,30.617,-1867.9298856421,-1880.0357892701,-1890.704697288,-1738.599025724 -gdb_67244,CC12C3CN1C1(CC1)C23,3.07662,1.58469,1.34069,1.5973,83.55,-0.2189,0.0914,0.3103,1044.7032,0.171278,-365.926307,-365.918549,-365.917604,-365.958048,31.585,-1923.482629903,-1936.390490033,-1947.651766547,-1787.4079307621 -gdb_67245,CC12C3N1CC2C31CC1,3.19785,1.49689,1.28528,1.7127,83.43,-0.227,0.0908,0.3178,1071.8503,0.171484,-365.933794,-365.926024,-365.92508,-365.965599,31.448,-1928.180789786,-1941.081119808,-1952.343023831,-1792.146251221 -gdb_67246,CC12C3N1CC2C31CN1,3.26794,1.50366,1.29674,1.8651,79.74,-0.2342,0.079,0.3132,1045.1642,0.160432,-381.977561,-381.969978,-381.969034,-382.009241,30.451,-1807.040804845,-1819.1692987971,-1829.838206815,-1677.305201622 -gdb_67247,CC12C3N1CC2C31CO1,3.30978,1.50846,1.30315,2.7789,75.75,-0.2395,0.0856,0.325,1025.184,0.147746,-401.86124,-401.853773,-401.852829,-401.89286,29.67,-1746.319268951,-1757.632001203,-1767.707913216,-1623.283579321 -gdb_67248,CC12C3OC1C1(CC1)C23,3.04726,1.54632,1.28687,1.9277,79.63,-0.2243,0.0799,0.3043,1054.7274,0.158853,-385.805051,-385.797337,-385.796392,-385.836916,30.945,-1859.664337094,-1871.7112548761,-1882.379535385,-1730.405013202 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-gdb_67593,CC12C3CC4C(CC13)N24,2.65111,1.89527,1.80742,1.4869,80.51,-0.2296,0.0904,0.32,918.8711,0.174338,-366.011162,-366.004295,-366.003351,-366.041894,29.026,-1976.7299060981,-1990.1968767471,-2001.45878077,-1840.0220503761 -gdb_67594,CC12C3C4CC1N2CC34,2.7265,1.85752,1.79518,1.5402,80.47,-0.2173,0.0929,0.3101,920.3827,0.174383,-366.01001,-366.003179,-366.002235,-366.040692,29.017,-1976.0070157301,-1989.4965767031,-2000.758480726,-1839.2677845581 -gdb_67595,CC12C3CC4C(OC13)C24,2.74618,1.86757,1.78163,1.4381,76.45,-0.2152,0.0915,0.3067,905.4766,0.162046,-385.883786,-385.877072,-385.876128,-385.91443,28.352,-1909.0712582091,-1921.7456849911,-1932.414593009,-1779.0457458281 -gdb_67596,CC12C3CC4C1N4CC23,2.73816,1.84099,1.77009,1.6623,80.37,-0.2187,0.0932,0.3119,924.6368,0.17444,-366.007601,-366.000766,-365.999822,-366.038298,28.943,-1974.4953465491,-1987.9823974861,-1999.244301509,-1837.7655280121 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-gdb_67601,OC12C3CC4C1N4CC23,2.76973,1.8752,1.79518,0.9373,72.84,-0.2234,0.0774,0.3008,874.6609,0.150787,-401.927608,-401.921132,-401.920188,-401.957925,27.778,-1787.9657862631,-1799.9003799341,-1809.976291947,-1664.112452406 -gdb_67602,OC12C3OC4C(OC13)C24,2.87445,1.95061,1.84132,2.109,61.42,-0.2023,0.0617,0.264,811.9804,0.114009,-457.709995,-457.703902,-457.702958,-457.740087,25.753,-1527.3493758921,-1536.8580197691,-1545.1549437671,-1423.2073547431 -gdb_67603,CC12C3C4CC1C4CN23,2.66603,2.16295,1.67352,1.5499,80.66,-0.2312,0.1017,0.3328,906.1705,0.174547,-365.993773,-365.987163,-365.986219,-366.024274,28.366,-1965.818152097,-1979.4463925591,-1990.708296582,-1828.9653417961 -gdb_67604,CC12C3C4OC1C4CN23,2.71344,2.20004,1.68474,0.9955,72.86,-0.2229,0.0771,0.3,869.443,0.150295,-401.90832,-401.90189,-401.900945,-401.938765,27.065,-1775.8623926711,-1787.825851756,-1797.90113626,-1652.089379966 -gdb_67605,CC12C3CC4C(CC14)C23,2.59627,2.13454,1.63696,0.088,84.59,-0.2446,0.1007,0.3453,933.4474,0.18626,-349.95284,-349.946121,-349.945177,-349.983382,29.211,-2088.736497544,-2103.1855197781,-2115.040419806,-1945.5320411451 -gdb_67606,CC12C3CC4C(CC14)N23,2.66622,2.19822,1.67477,1.6319,80.88,-0.2294,0.1025,0.332,903.3485,0.174519,-365.997622,-365.991019,-365.990074,-366.028082,28.426,-1968.233434238,-1981.8660672631,-1993.127343777,-1831.3548960681 -gdb_67607,CC12C3CC4C(OC14)C23,2.64342,2.17542,1.64977,1.8267,76.69,-0.2353,0.0903,0.3256,895.7325,0.162187,-385.870974,-385.864441,-385.863496,-385.901466,27.84,-1901.0316129011,-1913.8196188121,-1924.487899321,-1770.9107191521 -gdb_67608,CC12C3OC4C(CC14)C23,2.68305,2.15892,1.67013,1.4008,76.54,-0.2325,0.0973,0.3297,890.8461,0.162323,-385.874546,-385.868089,-385.867145,-385.904951,27.692,-1903.2730750491,-1916.108771644,-1926.777679662,-1773.097588017 -gdb_67609,CC12C3OC4C(OC14)C23,2.7337,2.19735,1.68312,1.2262,68.86,-0.2463,0.0828,0.3291,853.6292,0.138137,-421.791937,-421.785678,-421.784734,-421.822283,26.296,-1715.1019512191,-1726.2841615991,-1735.767077607,-1598.0043792561 -gdb_67610,OC12C3CC4C(CC14)C23,2.62271,2.18193,1.66133,1.3703,77.11,-0.2427,0.0827,0.3254,884.3721,0.162725,-385.873099,-385.866736,-385.865792,-385.903268,28.02,-1902.3650695261,-1915.2597519671,-1925.928659985,-1772.0414903701 -gdb_67611,OC12C3CC4C(OC14)C23,2.67553,2.21562,1.67179,2.9398,69.21,-0.2337,0.0729,0.3065,847.9548,0.138484,-421.78928,-421.783081,-421.782137,-421.819413,26.708,-1713.4346598061,-1724.6545207261,-1734.137436734,-1596.203428426 -gdb_67612,OC12C3CC4C1CN4C23,2.72244,2.1982,1.68963,2.4266,73.25,-0.2158,0.0768,0.2926,857.8589,0.150981,-401.900765,-401.894525,-401.893581,-401.930859,27.208,-1771.121562176,-1783.2042479711,-1793.280159984,-1647.128293812 -gdb_67613,OC12C3CN4C(CC14)C23,2.73,2.19306,1.69554,1.2606,73.18,-0.2276,0.0765,0.3041,856.7188,0.151107,-401.910188,-401.903931,-401.902987,-401.940303,27.203,-1777.034579483,-1789.1065976251,-1799.182509638,-1653.054488808 -gdb_67614,OC12C3OC4C(CC14)C23,2.70958,2.20685,1.69512,0.7259,69.07,-0.2259,0.0755,0.3014,841.8455,0.138689,-421.793555,-421.787451,-421.786507,-421.823591,26.523,-1716.1172607811,-1727.396735056,-1736.879651064,-1598.825161028 -gdb_67615,OC12C3OC4C(NC14)C23,2.74552,2.22068,1.70075,1.2598,65.2,-0.2308,0.0699,0.3007,821.6662,0.127413,-437.832461,-437.826485,-437.825541,-437.862443,25.727,-1591.9269545911,-1602.397569765,-1611.287489768,-1480.978343319 -gdb_67616,OC12C3OC4C(OC14)C23,2.7673,2.23953,1.70622,1.6867,61.4,-0.2377,0.066,0.3037,805.6422,0.114364,-457.7091,-457.703171,-457.702226,-457.73909,25.185,-1526.7877553371,-1536.39931069,-1544.695607179,-1422.58172827 -gdb_67617,CC12C3C4CN1C2C34O,2.8934,1.72486,1.4337,1.1487,74.42,-0.2199,0.0738,0.2937,969.8315,0.147956,-401.88972,-401.882301,-401.881357,-401.921007,30.325,-1764.190725271,-1775.533577955,-1785.609489968,-1640.946075144 -gdb_67618,CC12C3CC4C1C4(C)C23,2.69947,1.71517,1.39198,0.1514,85.92,-0.208,0.1,0.308,1048.6611,0.183293,-349.927879,-349.919996,-349.919052,-349.959583,32.341,-2073.0732453951,-2086.7918471531,-2098.646747181,-1930.5979544541 -gdb_67619,CC12C3CC4C1C4(O)C23,2.76437,1.72497,1.40605,1.4632,78.14,-0.2095,0.0807,0.2901,997.1644,0.159807,-385.848315,-385.840831,-385.839887,-385.879601,31.088,-1886.8128864701,-1899.0041313221,-1909.67303934,-1757.1902348671 -gdb_67620,CC12C3CC4N1C4(C)C23,2.67657,1.81613,1.44471,1.5766,82.06,-0.2151,0.0891,0.3042,1008.7367,0.171557,-365.975864,-365.968079,-365.967135,-366.007523,31.559,-1954.580093416,-1967.4710108031,-1978.732914826,-1818.4539385371 -gdb_67621,CC12C3CN4C1C4(C)C23,2.85341,1.70246,1.4187,1.579,82.05,-0.2152,0.086,0.3012,1021.4787,0.171557,-365.970914,-365.963135,-365.962191,-366.002584,31.506,-1951.473923866,-1964.3686063071,-1975.63051033,-1815.3546715861 -gdb_67622,CC12C3OC4C1C4(C)C23,2.82993,1.72362,1.41239,1.4712,77.85,-0.2193,0.0962,0.3155,1006.1423,0.159301,-385.844079,-385.836459,-385.835514,-385.875664,30.773,-1884.1547583461,-1896.260661974,-1906.928942483,-1754.719731934 -gdb_67623,CC12C3OC4C1C4(O)C23,2.8966,1.73677,1.4282,2.6069,70.15,-0.2228,0.0724,0.2952,954.2379,0.135778,-421.763778,-421.756577,-421.755633,-421.79492,29.499,-1697.4319252881,-1708.02302219,-1717.505938198,-1580.833850489 -gdb_67624,OC12C3CC4C1C4(O)C23,2.78111,1.75802,1.42033,2.3063,70.66,-0.22,0.0744,0.2944,946.2864,0.13605,-421.76753,-421.760344,-421.7594,-421.798508,30.005,-1699.7863390561,-1710.3868485931,-1719.869764601,-1583.0853527811 -gdb_67625,OC12C3OC4C1C4(O)C23,2.91262,1.7695,1.44239,1.0766,62.62,-0.2163,0.0667,0.2829,903.3402,0.111899,-457.681709,-457.674784,-457.67384,-457.712555,28.486,-1509.5996563181,-1518.586212707,-1526.883136705,-1405.930776955 -gdb_67626,CC12C3C4CC1C2(C)N34,2.3626,1.93221,1.59035,1.727,81.79,-0.2145,0.0871,0.3016,980.5763,0.171701,-365.972717,-365.964907,-365.963963,-366.004442,31.433,-1952.605322593,-1965.4805522551,-1976.742456278,-1816.5205833081 -gdb_67627,CC12C3C4CC1C2(O)C34,2.41648,1.88382,1.58743,1.1667,78.11,-0.2134,0.0795,0.2929,958.5695,0.159747,-385.847738,-385.840152,-385.839208,-385.87918,31.135,-1886.4508137771,-1898.5780527111,-1909.246960729,-1756.9260535781 -gdb_67628,CC12C3C4CN1C2(C)C34,2.35224,1.97004,1.60309,1.3673,81.83,-0.2153,0.0875,0.3027,974.8537,0.171448,-365.973191,-365.965374,-365.96443,-366.0049,31.617,-1952.902761859,-1965.7735989581,-1977.035502981,-1816.8079824301 -gdb_67629,CC12C3C4N3CC1C24O,2.4718,1.91807,1.58933,1.4365,74.13,-0.2182,0.0713,0.2895,934.4647,0.14809,-401.886834,-401.879356,-401.878411,-401.918258,30.198,-1762.3797342971,-1773.68556395,-1783.760848454,-1639.221052903 -gdb_67630,CC12C3C4OC1C2(O)C34,2.44242,1.95431,1.60536,0.4464,70.06,-0.2181,0.0725,0.2905,915.1913,0.135701,-421.76296,-421.755641,-421.754697,-421.79428,29.572,-1696.9186229261,-1707.4356737661,-1716.9185897741,-1580.432244729 -gdb_67631,CC12C3CC4C(N14)C23O,2.40663,1.95319,1.61531,2.5524,74.44,-0.2182,0.0732,0.2914,932.1245,0.148129,-401.892353,-401.884888,-401.883943,-401.923739,30.212,-1765.8429564681,-1777.1569437381,-1787.232228242,-1642.6604297321 -gdb_67632,CC12C3C4CC1C2(C)C34,2.36651,1.86755,1.56314,0.176,85.53,-0.2073,0.098,0.3053,1006.792,0.183228,-349.927342,-349.919391,-349.918447,-349.959161,32.377,-2072.7362730621,-2086.4122042081,-2098.267104236,-1930.3331456561 -gdb_67633,CC12C3C4N3CC1C24C,2.41601,1.90297,1.56425,1.8074,81.55,-0.214,0.0852,0.2992,982.8614,0.171585,-365.967673,-365.959814,-365.95887,-365.999512,31.437,-1949.440167197,-1962.284648918,-1973.546552941,-1813.426963938 -gdb_67634,CC12C3C4OC1C2(C)C34,2.39024,1.93796,1.58061,1.4771,77.46,-0.221,0.0936,0.3146,963.4212,0.159221,-385.843569,-385.835864,-385.834919,-385.875314,30.809,-1883.8347287561,-1895.8872941191,-1906.555574628,-1754.500103784 -gdb_67635,OC12C3C4CC1C2(O)C34,2.42522,1.92126,1.60637,2.4683,70.71,-0.2202,0.0706,0.2908,912.3139,0.136006,-421.765331,-421.758065,-421.75712,-421.796417,30.018,-1698.4064467651,-1708.956755582,-1718.439044081,-1581.7732314621 -gdb_67636,OC12C3C4N3CC1C24O,2.48518,1.95453,1.60924,2.0061,66.75,-0.2226,0.0627,0.2854,888.1327,0.124368,-437.803298,-437.79616,-437.795216,-437.834325,29.063,-1573.626909624,-1583.36835934,-1592.258279343,-1463.334045257 -gdb_67637,OC12C3C4OC1C2(O)C34,2.44624,1.99676,1.62488,1.2973,62.68,-0.2156,0.0634,0.279,869.0689,0.111933,-457.679725,-457.67273,-457.671786,-457.710682,28.459,-1508.3546784621,-1517.297309221,-1525.594233219,-1404.7554525981 -gdb_67638,CC12C3C4CC(CN13)C24,3.24326,1.75373,1.58389,1.3334,81.35,-0.2277,0.0868,0.3145,946.8797,0.173702,-365.968478,-365.961625,-365.960681,-365.999224,28.999,-1949.9453119421,-1963.4210677171,-1974.68297174,-1813.2462413461 -gdb_67639,CC12C3C4OC(CN13)C24,3.37311,1.77983,1.61454,1.9798,73.61,-0.2216,0.067,0.2886,900.4107,0.149639,-401.891788,-401.885212,-401.884268,-401.922355,27.469,-1765.4884138831,-1777.3602566541,-1787.436168667,-1641.791957276 -gdb_67640,CC12C3CC4CC(C13)C24,3.11656,1.73109,1.54312,0.3506,85.02,-0.2299,0.0928,0.3227,977.3578,0.18555,-349.928192,-349.921226,-349.920282,-349.958997,29.807,-2073.2696557121,-2087.5636832231,-2099.418583251,-1930.2302341801 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-gdb_67645,CC12C3OC4CC(C13)C24,3.26033,1.76605,1.58006,1.5327,77.59,-0.2202,0.0887,0.3089,931.1972,0.161352,-385.847374,-385.840625,-385.83968,-385.878062,28.431,-1886.2224005011,-1898.874864468,-1909.543144977,-1756.224498516 -gdb_67646,CC12C3OC4CN(C13)C24,3.31494,1.81505,1.61145,0.9851,73.91,-0.2018,0.071,0.2728,902.3714,0.149635,-401.879225,-401.872594,-401.87165,-401.909867,27.523,-1757.6050183161,-1769.442348092,-1779.518260105,-1633.9556248841 -gdb_67647,OC12C3CC4CC(C13)C24,3.16069,1.75776,1.55745,1.3319,77.26,-0.2335,0.0787,0.3122,925.871,0.16191,-385.848734,-385.842068,-385.841124,-385.879241,28.681,-1887.075812741,-1899.7803599551,-1910.449267973,-1756.9643316271 -gdb_67648,OC12C3CC4CN(C13)C24,3.21357,1.80963,1.59337,2.7896,73.55,-0.2038,0.0725,0.2763,895.7555,0.150307,-401.881876,-401.875365,-401.874421,-401.912277,27.728,-1759.268544675,-1771.181175531,-1781.257087544,-1635.4679215741 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-gdb_67981,CC12OC(=N)C3C1OC23,3.19097,1.73332,1.28825,1.8754,70,-0.2515,0.0076,0.2591,962.2099,0.124503,-437.835634,-437.828708,-437.827764,-437.866676,27.964,-1593.9180406481,-1603.792522272,-1612.682442275,-1483.634588916 -gdb_67982,CC12OC(=O)C3C1CC23,3.10564,1.73765,1.29397,4.459,71.85,-0.2605,0.0053,0.2658,976.2357,0.137203,-421.828825,-421.821912,-421.820968,-421.859871,28.017,-1738.2495032111,-1749.021322705,-1758.504238713,-1621.5911875481 -gdb_67983,CC12OC(=O)C3C1NC23,3.18217,1.72912,1.29167,3.2391,68.29,-0.2442,-0.0053,0.2389,957.6543,0.125552,-437.859743,-437.852923,-437.851979,-437.890727,27.41,-1609.0466551291,-1618.987652707,-1627.87757271,-1498.726807875 -gdb_67984,CC12OC(=O)C3C1OC23,3.20697,1.73176,1.28984,2.5823,64.44,-0.2539,-0.0113,0.2426,942.4146,0.112301,-457.735597,-457.728809,-457.727864,-457.766579,27.036,-1543.4148613101,-1552.4873864321,-1560.7836829211,-1439.831323171 -gdb_67985,OC12CC(=O)C3C1CC23,3.19941,1.63664,1.25292,2.553,72.25,-0.2353,-0.0143,0.221,984.8778,0.136942,-421.806289,-421.799283,-421.798339,-421.837407,28.706,-1724.107960387,-1734.8214215441,-1744.304337552,-1607.494825372 -gdb_67986,OC12CC(=O)C3C1NC23,3.27542,1.64057,1.2547,2.3447,68.32,-0.2345,-0.0227,0.2118,963.7457,0.125724,-437.841939,-437.835247,-437.834303,-437.872834,27.591,-1597.8744848931,-1607.895803623,-1616.785723626,-1487.4987893381 -gdb_67987,OC12CC(=O)C3C1OC23,3.22968,1.6468,1.24607,2.1159,64.61,-0.2382,-0.0283,0.2099,953.667,0.111853,-457.710126,-457.703141,-457.702196,-457.741352,27.864,-1527.4315795711,-1536.3804854201,-1544.6767819091,-1424.001153628 -gdb_67988,CC12CC(=O)C3CC1C23,2.87252,1.66355,1.26127,3.1004,78.53,-0.2319,-0.0081,0.2238,1034.4627,0.16034,-385.89681,-385.889328,-385.888383,-385.92842,30.365,-1917.2439354251,-1929.436435295,-1940.104715804,-1787.8245967381 -gdb_67989,CC12CC(=O)C3CC1N23,2.92477,1.70397,1.28151,2.8535,74.99,-0.2404,-0.0219,0.2184,1006.9257,0.148497,-401.941278,-401.933855,-401.932911,-401.972904,29.631,-1796.5438342931,-1807.884176941,-1817.960088954,-1673.5119097171 -gdb_67990,CC12CC(=O)C3CN1C23,2.9801,1.66865,1.27858,1.561,74.82,-0.2341,-0.0177,0.2164,1008.1927,0.148429,-401.934438,-401.927039,-401.926095,-401.966018,29.646,-1792.2516727331,-1803.607075597,-1813.68298761,-1669.190882743 -gdb_67991,CC12CC(=O)C3OC1C23,3.0083,1.68052,1.29073,3.6846,71.25,-0.2361,-0.0239,0.2122,989.2916,0.136028,-421.80864,-421.801355,-421.800411,-421.840174,28.976,-1725.5832340461,-1736.121620192,-1745.6045362001,-1609.231142775 -gdb_67992,CC12CC(=O)N3CC1C23,3.06856,1.68802,1.29068,4.0883,74.88,-0.2396,-0.0087,0.2308,999.6158,0.148557,-401.932962,-401.925617,-401.924672,-401.964509,29.447,-1791.325469449,-1802.714757799,-1812.790042303,-1668.2439716621 -gdb_67993,CC12NC(=O)C3CC1C23,2.90971,1.74435,1.29545,3.9925,75.34,-0.2273,0.0299,0.2573,998.3133,0.149397,-401.96281,-401.955464,-401.95452,-401.994147,29.859,-1810.055358081,-1821.444018922,-1831.519930935,-1686.842083404 -gdb_67994,CC12NC(=O)C3OC1C23,3.03702,1.76547,1.3226,4.5967,68.29,-0.2261,0.0072,0.2332,954.6866,0.125142,-437.872268,-437.865206,-437.864262,-437.903398,28.332,-1616.9062053541,-1626.695345754,-1635.585265757,-1506.677974414 -gdb_67995,CC12NC(=O)N3CC1C23,3.0793,1.77591,1.32931,5.0151,71.51,-0.2269,0.0265,0.2534,963.3964,0.137434,-417.994614,-417.987362,-417.986418,-418.025917,29.052,-1681.408482973,-1691.966949407,-1701.449865415,-1564.551246957 -gdb_67996,CC12OC(=N)C3CC1C23,2.82638,1.83136,1.32834,3.2078,76.65,-0.2419,0.0272,0.2692,988.2327,0.149301,-401.941245,-401.934037,-401.933093,-401.972523,29.307,-1796.523126496,-1807.998383579,-1818.074295592,-1673.272828788 -gdb_67997,CC12OC(=N)C3NC1C23,2.88746,1.84652,1.34408,3.8748,73.1,-0.2267,0.0179,0.2446,964.4917,0.137603,-417.967581,-417.960482,-417.959538,-417.998759,28.767,-1664.445032176,-1675.0995074871,-1684.582423495,-1547.509357535 -gdb_67998,CC12OC(=N)C3OC1C23,2.94548,1.85285,1.3546,3.7861,69.64,-0.2364,0.0044,0.2408,945.1601,0.124843,-437.849816,-437.842827,-437.841883,-437.880961,27.933,-1602.817373286,-1612.6523218431,-1621.542241846,-1492.598554981 -gdb_67999,CC12OC(=O)C3CC1C23,2.85463,1.83104,1.33345,4.4185,71.3,-0.2584,0.0111,0.2695,967.6331,0.137118,-421.842956,-421.83589,-421.834945,-421.874168,28.358,-1747.1168328901,-1757.7926435071,-1767.274932006,-1630.562683721 -gdb_68000,CC12OC(=O)C3NC1C23,2.91782,1.84589,1.34942,5.2285,67.72,-0.2355,0.0026,0.2381,944.0507,0.125392,-437.868503,-437.86154,-437.860595,-437.899623,27.842,-1614.543633969,-1624.39489776,-1633.284190254,-1504.3091279391 -gdb_68001,CC12OC(=O)C3OC1C23,2.97101,1.8541,1.35979,4.8036,64.28,-0.2494,-0.0118,0.2376,925.0422,0.112675,-457.749782,-457.74294,-457.741996,-457.780857,26.972,-1552.3160764751,-1561.354716111,-1569.651640109,-1448.790896673 -gdb_68002,CC12OC(=O)N3CC1C23,3.02008,1.85921,1.36634,4.9937,67.54,-0.254,0.009,0.2629,934.4435,0.125152,-437.874001,-437.867057,-437.866113,-437.905158,27.491,-1617.9936784511,-1627.856864913,-1636.746784916,-1507.782390254 -gdb_68003,OC12CC(=O)C3CC1C23,2.92231,1.68141,1.27364,3.086,71.08,-0.2332,-0.0127,0.2205,983.6851,0.136634,-421.817731,-421.810555,-421.809611,-421.849047,29.242,-1731.287918365,-1741.894702992,-1751.377619,-1614.799030132 -gdb_68004,OC12CC(=O)C3NC1C23,2.99237,1.69437,1.29395,3.3096,67.37,-0.2275,-0.0162,0.2113,957.9669,0.125087,-437.84685,-437.839786,-437.838842,-437.878085,28.671,-1600.9561815921,-1610.744066974,-1619.633986977,-1490.793839097 -gdb_68005,OC12CC(=O)C3OC1C23,3.06053,1.69891,1.30317,3.0647,63.82,-0.2408,-0.0289,0.2119,938.7525,0.112378,-457.728484,-457.721533,-457.720589,-457.759695,27.793,-1538.9513897931,-1547.921630948,-1556.218554946,-1435.511551215 -gdb_68006,OC12CC(=O)N3CC1C23,3.12098,1.70991,1.30448,4.1284,67.47,-0.2426,-0.0135,0.2291,948.0781,0.124869,-437.853075,-437.846046,-437.845101,-437.884322,28.3,-1604.862425117,-1614.672273314,-1623.561565808,-1494.7076127301 -gdb_68007,CC12CC(C)(C1)C(=N)O2,2.77014,1.60536,1.22174,3.02,80.77,-0.2517,0.0355,0.2871,1090.9503,0.171007,-403.163462,-403.155063,-403.154119,-403.19576,33.444,-1935.6236740351,-1948.1286733871,-1959.39057741,-1799.6424737351 -gdb_68008,CC12CC(C)(C1)C(=O)C2,2.76286,1.51408,1.17365,2.9825,82.88,-0.2303,-0.0025,0.2278,1132.2771,0.182292,-387.119653,-387.111031,-387.110087,-387.152222,34.259,-2056.7373035981,-2069.9915486961,-2081.846448724,-1914.5487842701 -gdb_68009,CC12CC(C)(C1)C(=O)N2,2.76999,1.57084,1.20343,3.7137,79.45,-0.235,0.024,0.259,1098.0292,0.171049,-403.179095,-403.170578,-403.169634,-403.211485,33.831,-1945.4335222321,-1957.8644755221,-1969.126379545,-1809.5100527601 -gdb_68010,CC12CC(C)(C1)C(=O)O2,2.78591,1.60827,1.22694,4.3114,75.49,-0.2575,0.0176,0.2752,1071.6459,0.158797,-423.065098,-423.0568,-423.055856,-423.097409,32.51,-1886.1703172541,-1897.8501422711,-1908.519050289,-1756.9348387041 -gdb_68011,CC12CC(C)(O1)C(=O)C2,2.76681,1.5964,1.21681,2.8861,75.66,-0.2275,-0.0143,0.2132,1076.6104,0.157617,-423.04235,-423.0338,-423.032856,-423.074991,33.244,-1871.8957425221,-1883.417435271,-1894.086343289,-1742.8673419421 -gdb_68012,CC12CC(N)(C1)C(=O)O2,2.7912,1.62754,1.23776,3.2087,71.8,-0.2387,0.0157,0.2543,1042.6756,0.147857,-439.109515,-439.101181,-439.100237,-439.142319,32.105,-1765.438213163,-1776.2062676031,-1786.282179616,-1642.889470517 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-gdb_68025,CC12CC(C)(O1)C1OC21,2.58644,1.85632,1.38459,2.9054,74.39,-0.2409,0.0804,0.3213,1001.6057,0.1579,-422.979687,-422.971787,-422.970842,-423.011399,31.986,-1832.5741460551,-1844.5037196541,-1855.1720001631,-1702.962789614 -gdb_68026,CC12CC(O)(C1)C1CC21,2.52426,1.74987,1.30993,1.3689,81.49,-0.2438,0.0782,0.322,1052.4492,0.183334,-387.057987,-387.050106,-387.049161,-387.089472,33.419,-2018.0413336041,-2031.7605628711,-2043.61483539,-1875.17259452 -gdb_68027,CC12CC(O)(C1)C1CN21,2.65226,1.75901,1.34403,1.9667,78.16,-0.2275,0.0722,0.2997,1018.9621,0.171519,-403.096866,-403.0891,-403.088156,-403.128278,32.623,-1893.834084671,-1906.73629722,-1917.998201243,-1757.2969113971 -gdb_68028,CC12CC(O)(C1)C1NC21,2.58814,1.75629,1.32344,1.6346,78.05,-0.226,0.0783,0.3043,1027.9464,0.171822,-403.099088,-403.091309,-403.090365,-403.130536,32.664,-1895.2284096691,-1908.1224646011,-1919.384368624,-1758.713826719 -gdb_68029,CC12CC(O)(C1)C1OC21,2.62684,1.75882,1.33126,2.6854,73.85,-0.2528,0.0705,0.3233,1008.8177,0.15901,-422.982582,-422.974877,-422.973933,-423.014017,31.96,-1834.39078461,-1846.442722464,-1857.111630482,-1704.6056081761 -gdb_68030,OC12CC(O)(C1)C1CC21,2.56218,1.77634,1.32643,1.8926,74,-0.2419,0.073,0.3149,999.7825,0.159704,-422.982557,-422.974961,-422.974017,-423.013786,32.275,-1834.375096885,-1846.49543322,-1857.164341238,-1704.460653597 -gdb_68031,OC12CC(O)(C1)C1NC21,2.62853,1.78293,1.34051,1.8256,70.56,-0.2311,0.0731,0.3041,975.2969,0.148175,-439.023344,-439.01585,-439.014905,-439.054535,31.519,-1711.3651351241,-1722.660297124,-1732.735581628,-1587.804220461 -gdb_68032,OC12CC(O)(C1)C1OC21,2.66848,1.78619,1.34883,3.342,66.41,-0.2555,0.0647,0.3202,956.2028,0.135369,-458.906385,-458.898985,-458.898041,-458.937535,30.792,-1650.2432484881,-1660.70884359,-1670.191759598,-1533.3941700891 -gdb_68033,CC12CC(C)(O1)C2(C)C,1.99511,1.69275,1.38544,1.6498,86.27,-0.2266,0.0811,0.3077,1136.6927,0.202274,-388.250793,-388.240642,-388.239698,-388.284678,39.24,-2138.686213944,-2152.7581032691,-2165.798995307,-1983.952534688 -gdb_68034,CC1(C)C2(C)CC1(O)C2,2.01902,1.65565,1.36074,1.2215,86.02,-0.2515,0.0782,0.3297,1132.9522,0.203606,-388.252157,-388.242077,-388.241133,-388.286387,38.938,-2139.5421362201,-2153.6585786841,-2166.699470722,-1985.0249475691 -gdb_68035,CC1(C)C2(O)CC1(O)C2,2.03664,1.68985,1.38416,2.2625,78.55,-0.2416,0.0688,0.3105,1080.4579,0.180077,-424.17605,-424.166222,-424.165278,-424.210083,37.777,-1955.451075908,-1967.947917643,-1979.8028176711,-1813.925206084 -gdb_68036,CC1(O)C2(C)CC1(C)C2,2.07936,1.6423,1.36012,1.3315,86.48,-0.2465,0.0695,0.316,1136.3637,0.203354,-388.259296,-388.249309,-388.248365,-388.292938,39.032,-2144.0219229711,-2158.196723772,-2171.23761581,-1989.135759028 -gdb_68037,CC12CC(C)(O1)C2(C)O,2.05744,1.70975,1.40429,1.6446,79.35,-0.2275,0.0684,0.2959,1089.7877,0.178574,-424.182895,-424.172978,-424.172034,-424.216505,38.124,-1959.746375013,-1972.1873684471,-1984.042268475,-1817.955068882 -gdb_68038,CC1(O)C2(O)CC1(O)C2,2.1034,1.70874,1.40458,1.1796,71.22,-0.2465,0.0599,0.3064,1032.7886,0.15662,-460.110762,-460.101431,-460.100487,-460.143821,36.453,-1778.1490354671,-1789.180016178,-1799.848924196,-1649.126909977 -gdb_68039,CC12CC(C)(C1)C2(C)C,2.00206,1.62173,1.33716,0.0853,93.52,-0.2689,0.0805,0.3494,1186.4744,0.226989,-352.325032,-352.314652,-352.313707,-352.359614,40.164,-2321.6050874441,-2337.3110102051,-2351.537266744,-2154.1938438611 -gdb_68040,CC12CC(O)(C1)C2(C)O,2.09796,1.67647,1.38519,1.149,78.86,-0.2527,0.0699,0.3226,1082.6332,0.179954,-424.186399,-424.176688,-424.175744,-424.219829,37.785,-1961.9451665491,-1974.515426837,-1986.3703268651,-1820.040908798 -gdb_68041,CC12CC(C)(C1)C21CC1,2.08968,1.79286,1.26803,0.117,91.05,-0.2603,0.0891,0.3494,1142.4231,0.204764,-351.104426,-351.095324,-351.09438,-351.137316,36.429,-2183.515456904,-2198.2462306791,-2211.287122717,-2028.4134298651 -gdb_68042,CC12CC(C)(C1)C21CN1,2.12536,1.80454,1.27527,1.5052,87.31,-0.2336,0.0737,0.3074,1118.6958,0.193705,-367.147437,-367.138476,-367.137532,-367.180266,35.478,-2061.9010751591,-2075.8311474501,-2088.279043483,-1913.1381440381 -gdb_68043,CC12CC(C)(C1)C21CO1,2.14781,1.81446,1.27773,1.6867,83.54,-0.2484,0.0945,0.3429,1101.4451,0.181071,-387.031794,-387.022927,-387.021983,-387.064597,34.716,-2001.6049903671,-2014.7054957601,-2026.560395788,-1859.5633081451 -gdb_68044,CC12CC(C)(O1)C21CC1,2.04224,1.89076,1.28975,1.6317,83.81,-0.2243,0.0877,0.312,1102.2957,0.180023,-387.021534,-387.01246,-387.011516,-387.054527,35.555,-1995.166748027,-2008.137359057,-2019.992259085,-1853.2442925151 -gdb_68045,CC12CC(C)(O1)C21CN1,2.06814,1.9008,1.29418,1.4116,80.18,-0.2332,0.0696,0.3029,1080.4062,0.168941,-403.063813,-403.054904,-403.05396,-403.096701,34.586,-1873.093029694,-1885.2779994561,-1896.539903479,-1737.4820597041 -gdb_68046,CC12CC(C)(O1)C21CO1,2.08326,1.9098,1.29508,0.0551,76.49,-0.2407,0.086,0.3267,1064.1592,0.156304,-422.947714,-422.938915,-422.937971,-422.980546,33.798,-1812.5108007981,-1823.8762438061,-1834.545151824,-1683.6022544371 -gdb_68047,CC12CC(O)(C1)C21CC1,2.1081,1.83362,1.28836,1.3946,83.66,-0.2512,0.0797,0.3308,1089.3613,0.181391,-387.031024,-387.022214,-387.021269,-387.063668,35.17,-2001.1218084371,-2014.2580818431,-2026.112354362,-1858.9803522841 -gdb_68048,CC12CC(O)(C1)C21CN1,2.12905,1.84602,1.29212,1.9629,79.64,-0.2339,0.0658,0.2997,1067.3993,0.170428,-403.074169,-403.065567,-403.064623,-403.106668,34.123,-1879.5915128981,-1891.969127923,-1903.231031946,-1743.736441907 -gdb_68049,CC12CC(O)(C1)C21CO1,2.16087,1.85771,1.29704,2.5487,76.12,-0.2499,0.0757,0.3257,1049.2065,0.157618,-422.956559,-422.948006,-422.947061,-422.989054,33.472,-1818.0611179031,-1829.5809281251,-1840.2492086341,-1688.941101009 -gdb_68050,OC12CC(O)(C1)C21CC1,2.12586,1.87685,1.30869,2.4522,76.29,-0.2455,0.0682,0.3137,1037.0067,0.157811,-422.954568,-422.945981,-422.945037,-422.987064,34.025,-1816.8117474841,-1828.3102224001,-1838.979130418,-1687.692358099 -gdb_68051,OC12CC(O)(C1)C21CN1,2.15115,1.8867,1.31281,1.658,72.26,-0.2357,0.0601,0.2958,1015.0251,0.147004,-438.998069,-438.989779,-438.988835,-439.030278,32.883,-1695.5048451491,-1706.300509985,-1716.376421998,-1572.582734648 -gdb_68052,OC12CC(O)(C1)C21CO1,2.17513,1.90057,1.31572,3.5333,68.75,-0.249,0.0634,0.3124,998.3354,0.134021,-458.878265,-458.869995,-458.86905,-458.910495,32.308,-1632.5976954081,-1642.51735768,-1651.999646179,-1516.426326729 -gdb_68053,CC12CC(C)(C1)C2C#C,1.94299,1.78919,1.11705,0.6258,90.27,-0.2485,0.0468,0.2953,1183.3747,0.180666,-349.890518,-349.881285,-349.880341,-349.923741,36.305,-2049.628881646,-2062.5003462541,-2074.355246282,-1908.1067768761 -gdb_68054,CC12CC(C)(C1)C2C#N,1.94181,1.81581,1.1266,4.1015,84.64,-0.2943,0.0268,0.3212,1155.1316,0.170484,-365.999392,-365.990533,-365.989589,-366.032434,34.17,-1969.3441251681,-1981.5610978891,-1992.823001912,-1834.0858152361 -gdb_68055,CC12CC(C)(N1)C2C#N,2.00527,1.82534,1.14516,5.3436,81.4,-0.25,0.0272,0.2771,1127.1097,0.158814,-382.034589,-382.025789,-382.024845,-382.067622,33.591,-1842.826388097,-1854.191203596,-1864.860111614,-1713.939804551 -gdb_68056,CC12CC(C)(O1)C2C#C,2.0597,1.80984,1.15775,1.7443,82.89,-0.2354,0.0413,0.2768,1127.1204,0.155768,-385.807975,-385.798779,-385.797835,-385.841254,35.445,-1861.49917341,-1872.6161228541,-1883.285030872,-1733.1271472441 -gdb_68057,CC12CC(C)(O1)C2C#N,2.05963,1.83991,1.1682,4.7904,77.46,-0.2551,0.0202,0.2752,1098.7472,0.145521,-401.915965,-401.907144,-401.9062,-401.949045,33.34,-1780.6596989761,-1791.1227840421,-1801.198696055,-1658.5401724861 -gdb_68058,CC12CC(O)(C1)C2C#C,1.99295,1.79724,1.13207,1.8638,82.63,-0.2497,0.0475,0.2972,1130.9776,0.157146,-385.815852,-385.806891,-385.805947,-385.848841,35.106,-1866.4420618031,-1877.7064758621,-1888.37538388,-1737.888058027 -gdb_68059,CC12CC(O)(C1)C2C#N,1.99216,1.82656,1.14328,4.9684,77.11,-0.277,0.0272,0.3041,1102.0695,0.146887,-401.924284,-401.915663,-401.914719,-401.957148,33.009,-1785.8799463471,-1796.468533213,-1806.544445226,-1663.624877913 -gdb_68060,OC12CC(O)(C1)C2C#C,2.0405,1.80671,1.14615,2.9641,75.08,-0.2475,0.0487,0.2962,1080.5673,0.133482,-421.737938,-421.72922,-421.728276,-421.770733,33.98,-1681.217092728,-1690.8562584771,-1700.339174485,-1565.656290306 -gdb_68061,OC12CC(O)(C1)C2C#N,2.04195,1.83798,1.15925,5.9378,69.67,-0.2672,0.0279,0.2951,1050.7917,0.123153,-437.845947,-437.837544,-437.8366,-437.878659,31.909,-1600.3895409651,-1609.337191796,-1618.227111799,-1491.154029263 -gdb_68062,CC12CC(C)(C1)C2C=O,2.06655,1.72269,1.15483,2.4718,84.42,-0.2433,-0.0258,0.2176,1156.2037,0.180812,-387.064615,-387.055458,-387.054514,-387.098086,34.992,-2022.2004632561,-2035.1189910391,-2046.973891067,-1880.5779570461 -gdb_68063,CC12CC(C)(C1)N2C=O,2.26811,1.68665,1.15715,3.9124,81.85,-0.2304,0.0167,0.2471,1129.3232,0.169363,-403.121089,-403.11209,-403.111146,-403.154291,34.289,-1909.0342351781,-1921.1627291301,-1932.424633153,-1773.6203030141 -gdb_68064,CC12CC(C)(O1)C2C=O,2.03978,1.6546,1.09676,2.9478,77.46,-0.2303,-0.0272,0.2032,1163.4112,0.155954,-422.985441,-422.976291,-422.975347,-423.019132,34.296,-1836.1848328411,-1847.3300201901,-1857.998928208,-1707.8153167111 -gdb_68065,CC12CC(O)(C1)C2C=O,2.0955,1.75617,1.17201,2.6897,76.67,-0.2441,-0.0254,0.2187,1100.7569,0.157293,-422.991141,-422.982235,-422.981291,-423.024439,33.801,-1839.7616341411,-1851.059933686,-1861.728841704,-1711.145506974 -gdb_68066,OC12CC(O)(C1)C2C=O,2.01963,1.65604,1.09144,5.4368,69.91,-0.2427,-0.0227,0.2199,1115.6055,0.133679,-458.912416,-458.903747,-458.902803,-458.945708,32.8,-1654.0277552671,-1663.6970414481,-1673.1799574561,-1538.522801146 -gdb_68067,CC12CC(C)(C1)C=CC2,2.55501,1.66067,1.21717,0.1687,90.46,-0.2294,0.0256,0.2551,1135.8161,0.206575,-351.169697,-351.161262,-351.160318,-351.201639,35.242,-2224.473596843,-2239.6229191211,-2252.663811159,-2068.7766912721 -gdb_68068,CC12CC(C)(C1)N=CO2,2.86477,1.68016,1.28481,2.0141,78.86,-0.2443,0.0224,0.2667,1049.6959,0.171304,-403.164159,-403.156121,-403.155177,-403.19589,32.731,-1936.0610478081,-1948.7925779091,-1960.054481932,-1799.7240499051 -gdb_68069,CC12CC(C)(O1)C=CC2,2.54693,1.79398,1.27634,1.4946,83,-0.2296,0.0137,0.2432,1072.5335,0.182098,-387.098046,-387.089714,-387.08877,-387.130007,34.121,-2043.1787166351,-2056.6149393431,-2068.469839371,-1900.608671835 -gdb_68070,CC12CC(O)(C1)C=CC2,2.58624,1.68346,1.231,1.3979,82.84,-0.2325,0.0192,0.2517,1083.1278,0.182917,-387.096089,-387.087907,-387.086963,-387.127822,34.141,-2041.9506815221,-2055.48103058,-2067.335930608,-1899.23756467 -gdb_68071,CC12CC(O)(C1)CC=C2,2.59397,1.68213,1.23148,1.2757,83.13,-0.2343,0.0204,0.2547,1083.3516,0.183076,-387.097468,-387.089301,-387.088357,-387.129194,34.067,-2042.816016433,-2056.355778126,-2068.210678154,-1900.098507018 -gdb_68072,OC12CC(O)(C1)C=CC2,2.62499,1.70554,1.24573,1.7853,75.5,-0.2373,0.0143,0.2516,1030.968,0.159324,-423.022868,-423.014966,-423.014022,-423.054363,32.979,-1859.6706121841,-1871.5989307651,-1882.267838783,-1729.92308629 -gdb_68073,CC12CC(C)(C1)CCC2,2.37099,1.61912,1.17662,0.1322,92.16,-0.2702,0.077,0.3472,1194.8427,0.230679,-352.376178,-352.367357,-352.366413,-352.408555,36.649,-2353.699662758,-2370.3838720501,-2384.610756098,-2184.90476183 -gdb_68074,CC12CC(C)(C1)COC2,2.47772,1.64499,1.20811,1.3689,85.39,-0.2437,0.0814,0.3252,1140.1753,0.206363,-388.294716,-388.28601,-388.285066,-388.327126,35.216,-2166.2482917511,-2181.2269315811,-2194.267823619,-2010.5890367201 -gdb_68075,CC12CC(C)(C1)OCC2,2.54541,1.62692,1.21398,1.2737,85.39,-0.233,0.0799,0.3129,1138.5898,0.206235,-388.296828,-388.288188,-388.287244,-388.329088,35.429,-2167.5735907591,-2182.5936461831,-2195.634538221,-2011.8202093781 -gdb_68076,CC12CC(C)(C1)OCO2,2.7357,1.64303,1.25715,1.5933,78.29,-0.2393,0.0854,0.3247,1081.6054,0.182158,-424.221945,-424.213578,-424.212634,-424.253984,34.011,-1984.2506014631,-1997.6642338471,-2009.519133875,-1841.4734786931 -gdb_68077,CC12CC(C)(CCC1)O2,2.36217,1.75339,1.23338,1.4953,84.93,-0.2309,0.082,0.3129,1129.4575,0.206412,-388.310304,-388.301623,-388.300679,-388.342648,35.455,-2176.029902043,-2191.0242295981,-2204.065121636,-2020.3292314181 -gdb_68078,CC12CC(C)(COC1)O2,2.46166,1.77916,1.26479,1.3226,78.16,-0.2301,0.0904,0.3205,1076.7188,0.182174,-424.226567,-424.218041,-424.217097,-424.258881,33.993,-1987.1509480611,-2000.4648065141,-2012.3197065421,-1844.546390266 -gdb_68079,CC12CC(O)(C1)CCC2,2.40385,1.63835,1.18935,1.4185,84.75,-0.249,0.0759,0.3249,1142.1279,0.207052,-388.304147,-388.29555,-388.294606,-388.336362,35.558,-2172.1663291301,-2187.213367441,-2200.254259479,-2016.3847098441 -gdb_68080,CC12CC(O)(C1)CCO2,2.57815,1.64835,1.22799,1.1188,78.07,-0.2378,0.0763,0.3141,1085.4354,0.182774,-424.224087,-424.215726,-424.214781,-424.256114,34.238,-1985.5947257411,-1999.0121231791,-2010.8663956981,-1842.8100728631 -gdb_68081,CC12CC(O)(C1)COC2,2.50408,1.66728,1.22109,1.5877,77.99,-0.244,0.0705,0.3145,1088.0817,0.182753,-424.220573,-424.212099,-424.211155,-424.252811,34.106,-1983.3896591151,-1996.7361480361,-2008.5910480641,-1840.737410636 -gdb_68082,OC12CC(O)(C1)CCC2,2.43503,1.65967,1.20163,2.0553,77.35,-0.2548,0.0684,0.3232,1089.8436,0.183531,-424.231166,-424.222847,-424.221903,-424.263146,34.389,-1990.036861952,-2003.480614768,-2015.335514796,-1847.2227161511 -gdb_68083,OC12CC(O)(C1)COC2,2.53363,1.69062,1.23452,0.584,70.64,-0.2499,0.06,0.3099,1035.9566,0.159202,-460.145984,-460.137838,-460.136894,-460.177901,32.918,-1800.2511574651,-1812.025736341,-1822.694644359,-1670.5124166971 -gdb_68084,CC12CC(C)(C=C1)C2=O,2.58816,1.61836,1.36251,2.3182,81.05,-0.2365,0.0053,0.2418,1049.8569,0.157665,-385.89352,-385.884786,-385.883842,-385.926397,33.498,-1915.1794308151,-1926.5862894171,-1937.255197435,-1786.5551460311 -gdb_68085,CC12CC(O)(C=C1)C2=O,2.61179,1.65292,1.37052,1.8794,73.47,-0.2376,-0.0015,0.2361,999.1739,0.13412,-421.817341,-421.808929,-421.807985,-421.849923,32.263,-1731.0431898551,-1740.874373358,-1750.357289366,-1615.348728016 -gdb_68086,CC12NC(C)(C=C1)C2=O,2.55461,1.68721,1.37539,1.3395,77.83,-0.2413,0.0008,0.2422,1022.8201,0.146356,-401.933682,-401.925096,-401.924152,-401.966445,32.731,-1791.777275929,-1802.3878256101,-1812.463737623,-1669.4588290861 -gdb_68087,CC12OC(C)(C=C1)C2=O,2.51964,1.70419,1.42146,2.0538,74.01,-0.2482,-0.0088,0.2394,1000.8873,0.133361,-421.816866,-421.808323,-421.807379,-421.849662,32.205,-1730.7451230801,-1740.494102904,-1749.977018912,-1615.1849481671 -gdb_68088,OC12CC(O)(C=C1)C2=O,2.63981,1.69088,1.37805,1.2737,66.03,-0.2401,-0.0113,0.2288,948.6913,0.110354,-457.739744,-457.731566,-457.730621,-457.772232,31.121,-1546.0171411331,-1554.217428745,-1562.513725234,-1443.378631548 -gdb_68089,CC12CC(C)(C=C1)C=C2,3.16938,1.4939,1.38063,0.0117,86.53,-0.217,-0.0028,0.2142,1064.6044,0.18267,-349.955263,-349.94718,-349.946236,-349.986873,33.866,-2090.256951851,-2103.8500518091,-2115.704951837,-1947.7226750641 -gdb_68090,CC12CC(O)(C=C1)C=C2,3.20289,1.51509,1.39964,1.4082,78.79,-0.2229,-0.0067,0.2163,1011.7335,0.158817,-385.878861,-385.87095,-385.870006,-385.910383,32.874,-1905.980776384,-1917.904074893,-1928.572982911,-1776.5062169051 -gdb_68091,CC12OC(C)(C=C1)C=C2,3.07606,1.59125,1.49487,1.4224,78.7,-0.2144,-0.0158,0.1986,999.1062,0.157974,-385.876335,-385.868379,-385.867435,-385.907876,32.875,-1904.39568865,-1916.290749254,-1926.959657272,-1774.933051842 -gdb_68092,OC12CC(O)(C=C1)C=C2,3.24033,1.53655,1.41892,2.7619,71.21,-0.2289,-0.0108,0.2181,959.4384,0.134884,-421.802171,-421.794393,-421.793449,-421.833701,31.892,-1721.523878325,-1731.752902534,-1741.235818542,-1605.1692770181 -gdb_68093,CC12CC(C)(CC1)C2=O,2.45675,1.6051,1.31328,2.7707,82.51,-0.2246,0.002,0.2266,1096.7954,0.182413,-387.11597,-387.107079,-387.106134,-387.148872,34.457,-2054.4261879511,-2067.5116331281,-2079.365905647,-1912.4466291201 -gdb_68094,CC12CC(C)(OC1)C2=O,2.54436,1.63758,1.32857,2.4853,75.87,-0.2211,-0.0148,0.2064,1052.8494,0.157792,-423.029863,-423.021122,-423.020178,-423.062739,33.249,-1864.060037639,-1875.4618761691,-1886.130784187,-1735.1791016741 -gdb_68095,CC12CC(O)(CC1)C2=O,2.48866,1.64978,1.31788,2.1644,75.03,-0.2307,-0.0066,0.2241,1044.4354,0.15887,-423.040669,-423.032092,-423.031148,-423.07329,33.222,-1870.8408998931,-1882.345649899,-1893.014557917,-1741.799949133 -gdb_68096,CC12CC(O)(CO1)C2=O,2.5717,1.67965,1.33679,1.7105,68.46,-0.2271,-0.0241,0.203,1000.8873,0.134331,-458.952591,-458.94419,-458.943246,-458.985128,31.98,-1679.2379293421,-1689.075387935,-1698.558303943,-1563.259205926 -gdb_68097,CC12CCC(C)(N1)C2=O,2.43153,1.61935,1.36064,3.1787,79.17,-0.2321,-0.0058,0.2264,1070.6054,0.170507,-403.155508,-403.146652,-403.145708,-403.188467,33.98,-1930.6324674491,-1942.8506951881,-1954.112599211,-1795.0660505981 -gdb_68098,CC12CCC(C)(O1)C2=O,2.40163,1.68202,1.36982,2.3282,75.62,-0.2379,-0.0063,0.2316,1048.2931,0.15778,-423.040102,-423.031308,-423.030364,-423.073054,33.37,-1870.4851022901,-1881.8536828431,-1892.5225908611,-1741.6518570091 -gdb_68099,OC12CC(O)(CC1)C2=O,2.52211,1.69007,1.32567,1.0147,67.64,-0.2343,-0.0155,0.2188,992.6299,0.135354,-458.964008,-458.955744,-458.954799,-458.996361,31.994,-1686.4021995951,-1696.325626921,-1705.80791542,-1570.308014523 -gdb_68100,CC12CC(C1)(C#C)C2=O,3.28384,1.26542,1.06836,2.9339,82.12,-0.2346,0.0072,0.2418,1158.8978,0.134066,-384.63471,-384.626144,-384.6252,-384.667608,32.595,-1753.116446439,-1762.8516210651,-1772.334537073,-1637.876301116 -gdb_68101,CC12CC(C1)(C#N)C2=O,3.2712,1.27142,1.07189,5.4192,76.34,-0.2619,-0.0122,0.2496,1132.1741,0.123858,-400.739673,-400.731481,-400.730537,-400.772381,30.473,-1670.377502262,-1679.458185001,-1688.348105004,-1561.3955041961 -gdb_68102,CC12CC(N1)(C#C)C2=O,3.24012,1.29557,1.08165,3.4291,78.95,-0.243,-0.0058,0.2372,1133.7513,0.122049,-400.662845,-400.65435,-400.653406,-400.695697,32.077,-1622.16724081,-1631.0577883221,-1639.947708325,-1513.27560404 -gdb_68103,CC12CC(N1)(C#N)C2=O,3.22755,1.30185,1.08509,5.6185,73.18,-0.2712,-0.026,0.2452,1107.6122,0.111726,-416.765787,-416.757649,-416.756705,-416.798464,30.021,-1538.160100944,-1546.3854889161,-1554.6824129141,-1435.5360240661 -gdb_68104,CC12CC(O1)(C#C)C2=O,3.1979,1.32456,1.09619,2.6658,75.51,-0.2482,-0.0169,0.2313,1110.9462,0.108948,-420.54288,-420.534363,-420.533419,-420.575818,31.714,-1559.1590621201,-1567.14725169,-1575.444175688,-1457.0589552571 -gdb_68105,CC12CC(O1)(C#N)C2=O,3.18216,1.33102,1.09904,5.2039,69.78,-0.2772,-0.0387,0.2385,1085.7091,0.098556,-436.643926,-436.635762,-436.634817,-436.67669,29.693,-1473.9621651901,-1481.282685184,-1488.985985668,-1378.130245728 -gdb_68106,OC12CC(C1)(C#C)C2=O,3.31594,1.2847,1.08036,1.5519,74.23,-0.2398,-0.0026,0.2372,1101.6916,0.110176,-420.558703,-420.550205,-420.549261,-420.592014,31.546,-1569.0881370271,-1577.088249268,-1585.385173266,-1467.222091021 -gdb_68107,OC12CC(C1)(C#N)C2=O,3.29048,1.29269,1.08432,4.3735,68.78,-0.2648,-0.0217,0.2431,1075.276,0.10005,-436.663115,-436.655085,-436.654141,-436.695876,29.37,-1486.0034353911,-1493.408041591,-1501.111969584,-1390.1696334021 -gdb_68108,CC12CC(C1)(C2)C1CC1,4.27497,0.99846,0.98633,0.0776,90.92,-0.2616,0.0929,0.3544,1351.3628,0.206247,-351.104662,-351.095968,-351.095024,-351.137995,34.721,-2183.6635490281,-2198.6503464751,-2211.691238513,-2028.839508476 -gdb_68109,CC12CC(C1)(C2)C1CO1,4.43006,1.00061,0.99288,1.7877,83.79,-0.2594,0.0928,0.3521,1303.6441,0.182354,-387.025927,-387.017468,-387.016524,-387.059165,32.943,-1997.9233950641,-2011.2799241291,-2023.134824157,-1856.1546792571 -gdb_68110,CC12CC(C1)(C2)N1CC1,4.36526,1.05162,1.03406,1.1236,87.82,-0.2266,0.0889,0.3154,1284.2626,0.194443,-367.140822,-367.132332,-367.131387,-367.173829,33.8,-2057.7501031241,-2071.9757321541,-2084.423000678,-1909.0988686051 -gdb_68111,CC12CC(C1)(O2)C1CC1,4.41207,1.04082,1.0205,1.6576,83.73,-0.2259,0.0913,0.3172,1286.5633,0.181564,-387.023201,-387.014586,-387.013641,-387.056495,33.832,-1996.21280553,-2009.4714431911,-2021.32571571,-1854.479230227 -gdb_68112,CC12CC(C1)(O2)C1CN1,4.13382,1.09672,1.09022,2.6338,79.97,-0.2398,0.0843,0.3242,1217.4057,0.17072,-403.064212,-403.055834,-403.05489,-403.097106,32.688,-1873.3434057851,-1885.8615828261,-1897.123486849,-1737.7362008491 -gdb_68113,CC12CC(C1)(O2)C1CO1,4.27402,1.07627,1.06924,2.5581,76.57,-0.2357,0.0837,0.3195,1215.9495,0.157577,-422.942157,-422.933782,-422.932838,-422.975376,32.046,-1809.0237332851,-1820.6552401091,-1831.324148127,-1680.358032907 -gdb_68114,OC12CC(C1)(C2)C1CC1,4.32292,1.00698,0.99631,1.4323,83.07,-0.2487,0.0814,0.3301,1287.1796,0.182839,-387.03125,-387.022892,-387.021948,-387.064246,33.483,-2001.2636254711,-2014.6835329451,-2026.538432973,-1859.3430524861 -gdb_68115,OC12CC(C1)(C2)C1CO1,4.51994,1.00774,0.99845,0.4703,76.06,-0.2597,0.079,0.3387,1241.1695,0.158971,-422.952608,-422.94449,-422.943546,-422.985466,31.688,-1815.5818298441,-1827.374606481,-1838.043514499,-1686.6895987171 -gdb_68116,OC12CC(C1)(C2)N1CC1,4.41922,1.06036,1.04413,0.3595,79.95,-0.2303,0.0776,0.3079,1221.7473,0.171014,-403.06582,-403.057674,-403.05673,-403.098465,32.568,-1874.352440257,-1887.0161993861,-1898.278103409,-1738.58898558 -gdb_68117,CC12CC(C1)(C=O)C2=O,3.07149,1.2561,1.07493,3.7889,75.96,-0.246,-0.0372,0.2088,1156.1742,0.134029,-421.809385,-421.800769,-421.799825,-421.842891,31.428,-1726.0507282511,-1735.7538999181,-1745.236815926,-1610.9360847281 -gdb_68118,CC12CC(N1)(C=O)C2=O,3.08447,1.28038,1.08685,3.8719,72.79,-0.2535,-0.0466,0.2069,1131.0299,0.121936,-437.838316,-437.829736,-437.828792,-437.871795,31.006,-1595.6010197861,-1604.4376015241,-1613.3275215271,-1486.8468074871 -gdb_68119,CC12CC(O1)(C=O)C2=O,2.92793,1.33393,1.12178,4.3938,69.49,-0.2575,-0.0469,0.2106,1101.3014,0.108832,-457.716138,-457.70759,-457.706646,-457.749561,30.601,-1531.2041636791,-1539.172272961,-1547.469196959,-1429.1523750091 -gdb_68120,OC12CC(C1)(C=O)C2=O,3.07158,1.2773,1.08533,3.3406,68.69,-0.2501,-0.0391,0.211,1099.936,0.110392,-457.733663,-457.725314,-457.72437,-457.766944,30.252,-1542.2012589041,-1550.2942424771,-1558.591166475,-1440.0603639561 -gdb_68121,CC12CC(C1)(C=O)C=C2,3.55558,1.25584,1.10661,2.8306,81.14,-0.2375,-0.0238,0.2137,1147.7682,0.158374,-385.871017,-385.862813,-385.861869,-385.903668,32.138,-1901.0585957881,-1912.7980341601,-1923.466942178,-1772.2924939701 -gdb_68122,CC12CC(N1)(C=O)C=C2,3.47058,1.32911,1.14547,3.3612,77.45,-0.2344,-0.0321,0.2024,1103.9169,0.14677,-401.905135,-401.897081,-401.896136,-401.937546,31.443,-1773.863776506,-1784.8081609751,-1794.883445479,-1651.324446495 -gdb_68123,CC12CC(O1)(C=O)C=C2,4.03815,1.25761,1.12757,2.9025,73.3,-0.2461,-0.0389,0.2072,1101.5015,0.133745,-421.790571,-421.782493,-421.781549,-421.82313,31.023,-1714.2447739251,-1724.285545434,-1733.768461442,-1598.535879379 -gdb_68124,OC12CC(C1)(C=O)C=C2,3.61179,1.27009,1.11781,2.7672,73.48,-0.2432,-0.0277,0.2155,1091.4623,0.134694,-421.796033,-421.788076,-421.787131,-421.828513,31.015,-1717.6722280831,-1727.7889281811,-1737.27121668,-1601.913760326 -gdb_68125,CC12CC(C1)(C=C2)C#C,3.99987,1.21675,1.0949,0.8951,87.58,-0.2295,0.0088,0.2383,1162.4796,0.158328,-348.695263,-348.687088,-348.686144,-348.727323,33.376,-1927.4472317651,-1939.2054954071,-1949.874403425,-1798.5662958001 -gdb_68126,CC12CC(C1)(C=C2)C#N,3.99095,1.224,1.10056,4.5218,81.7,-0.2488,-0.0088,0.24,1133.4926,0.148213,-364.803235,-364.79544,-364.794496,-364.835106,31.197,-1846.596462169,-1857.7039989781,-1867.779910991,-1723.9743009701 -gdb_68127,CC12CC(N1)(C=C2)C#N,3.9707,1.26681,1.12832,4.6061,78.05,-0.2505,-0.0149,0.2357,1098.3986,0.136477,-380.834793,-380.82709,-380.826145,-380.866617,30.558,-1717.795219847,-1728.0713072311,-1737.55359573,-1601.5209396921 -gdb_68128,CC12CC(O1)(C=C2)C#C,3.95753,1.29385,1.14562,1.8234,79.76,-0.2386,-0.005,0.2336,1098.7443,0.133787,-384.612892,-384.604885,-384.60394,-384.644873,32.141,-1739.425455077,-1749.5114072341,-1758.993695733,-1623.6098840011 -gdb_68129,CC12CC(O1)(C=C2)C#N,3.95353,1.30122,1.15132,4.9534,74.03,-0.2593,-0.0243,0.235,1071.2044,0.123477,-400.717406,-400.70975,-400.708806,-400.749214,30.084,-1656.404759359,-1665.821786922,-1674.711706925,-1546.858003193 -gdb_68130,OC12CC(C1)(C=C2)C#C,4.06508,1.23004,1.10674,1.3963,79.82,-0.2359,0.0031,0.239,1105.9092,0.134753,-384.620045,-384.612176,-384.611231,-384.651814,32.201,-1743.9140269541,-1754.086575353,-1763.568863852,-1627.96542397 -gdb_68131,OC12CC(C1)(C=C2)C#N,4.05571,1.23792,1.11282,4.4702,74.12,-0.2551,-0.0147,0.2404,1077.0191,0.124607,-400.727496,-400.72001,-400.719066,-400.75907,30.016,-1662.736325169,-1672.260029262,-1681.149949265,-1553.042731897 -gdb_68132,CC12CC(C1)(CC2)C#C,3.66319,1.19843,1.06725,0.8886,89.91,-0.2508,0.0513,0.3021,1211.5353,0.182828,-349.92732,-349.918871,-349.917927,-349.959652,34.473,-2072.7224678641,-2086.0858995281,-2097.940799556,-1930.6412525751 -gdb_68133,CC12CC(C1)(CC2)C#N,3.6518,1.20565,1.07242,4.5006,84.05,-0.2982,0.0317,0.3298,1182.443,0.172745,-366.035758,-366.027685,-366.026741,-366.067907,32.3,-1992.164117462,-2004.8743122571,-2016.13621628,-1856.3454419931 -gdb_68134,CC12CC(C1)(CO2)C#C,4.01386,1.19804,1.08893,1.1224,82.8,-0.2416,0.0426,0.2842,1162.7515,0.158574,-385.846173,-385.837952,-385.837008,-385.878361,33.098,-1885.4687621921,-1897.1975329111,-1907.866440929,-1756.4121237071 -gdb_68135,CC12CC(C1)(CO2)C#N,3.99799,1.20498,1.09392,3.4243,77.16,-0.2596,0.022,0.2816,1134.1273,0.148404,-401.953041,-401.945189,-401.944244,-401.985048,30.96,-1803.9252226601,-1814.9963639471,-1825.071648451,-1681.1323790131 -gdb_68136,CC12CC(C1)(NC2)C#N,3.81401,1.21408,1.08882,4.8035,80.51,-0.2414,0.024,0.2654,1154.4185,0.161191,-382.068538,-382.060577,-382.059632,-382.100595,31.707,-1864.129691138,-1876.0209866881,-1886.689267197,-1734.6306588081 -gdb_68137,CC12CC(C1)(OC2)C#C,3.94928,1.21392,1.09686,2.0571,82.78,-0.2376,0.0341,0.2716,1160.6577,0.158451,-385.840497,-385.832291,-385.831347,-385.872661,33.039,-1881.9070211081,-1893.6452044621,-1904.31411248,-1752.8353224071 -gdb_68138,CC12CC(C1)(OC2)C#N,3.94264,1.22028,1.10196,5.2789,77.05,-0.2624,0.0136,0.276,1132.5756,0.148223,-401.946004,-401.938154,-401.93721,-401.977991,30.973,-1799.5094418271,-1810.5818381321,-1820.657750145,-1676.704048 -gdb_68139,CC12CC(CC1)(N2)C#N,3.65914,1.24153,1.09708,4.8649,80.42,-0.2611,0.0178,0.2789,1149.288,0.16121,-382.074617,-382.066663,-382.065718,-382.106692,31.636,-1867.9443183491,-1879.8400064621,-1890.508286971,-1738.4565811811 -gdb_68140,CC12CC(CC1)(O2)C#C,3.62478,1.27537,1.1181,1.7456,82.47,-0.2459,0.0255,0.2714,1146.2917,0.158375,-385.849356,-385.841065,-385.840121,-385.881629,33.244,-1887.4661233391,-1899.1509684281,-1909.819876446,-1758.462823119 -gdb_68141,CC12CC(CC1)(O2)C#N,3.61743,1.28296,1.1234,4.8981,76.73,-0.2691,0.0041,0.2731,1118.5631,0.148092,-401.954415,-401.946473,-401.945529,-401.986518,31.197,-1804.7874200261,-1815.8020855031,-1825.877997516,-1682.0548172431 -gdb_68142,OC12CC(C1)(CC2)C#C,3.7388,1.20818,1.07735,1.5405,82.25,-0.2479,0.0489,0.2969,1155.8385,0.159289,-385.852609,-385.84444,-385.843496,-385.884701,33.305,-1889.507410116,-1901.2688113031,-1911.937719321,-1760.390530767 -gdb_68143,OC12CC(C1)(CC2)C#N,3.72758,1.21599,1.08293,4.6436,76.55,-0.2741,0.0306,0.3047,1126.7642,0.149181,-401.96057,-401.952779,-401.951834,-401.992476,31.126,-1808.6497379211,-1819.7591572571,-1829.834441761,-1685.7935158651 -gdb_68144,OC12CC(C1)(NC2)C#N,3.88104,1.22606,1.09979,4.8731,73.06,-0.244,0.017,0.261,1098.6974,0.137612,-417.99207,-417.984408,-417.983464,-418.023852,30.518,-1679.8121000771,-1690.113287821,-1699.596203829,-1563.255440872 -gdb_68145,OC12CC(C1)(OC2)C#C,4.00952,1.22644,1.10773,1.5445,75.22,-0.2422,0.025,0.2672,1104.8163,0.134837,-421.763711,-421.755802,-421.754858,-421.795599,31.866,-1697.3898821851,-1707.536702715,-1717.019618723,-1581.2599291 -gdb_68146,OC12CC(C1)(OC2)C#N,4.0018,1.23357,1.11335,4.8808,69.62,-0.2677,0.0042,0.272,1076.7511,0.124577,-437.868544,-437.860996,-437.860052,-437.900248,29.796,-1614.5693618381,-1624.053532864,-1632.943452867,-1504.701321064 -gdb_68147,CC12CC(C1)(CC2)C=O,3.29713,1.22864,1.07893,2.9137,83.51,-0.2435,-0.0199,0.2237,1199.1823,0.182918,-387.103204,-387.094744,-387.0938,-387.136123,33.187,-2046.4154080571,-2059.7713096131,-2071.626209641,-1904.4465168791 -gdb_68148,CC12CC(C1)(CO2)C=O,3.60086,1.22112,1.09774,1.8108,76.62,-0.2478,-0.0303,0.2175,1152.3464,0.158556,-423.02108,-423.012815,-423.011871,-423.053908,31.872,-1858.5486260921,-1870.2491589061,-1880.918066924,-1729.6375696951 -gdb_68149,CC12CC(C1)(OC2)C=O,3.45016,1.27293,1.09822,2.965,76.07,-0.2508,-0.0331,0.2177,1146.6546,0.158212,-423.018848,-423.010418,-423.009474,-423.052886,31.984,-1857.1480260041,-1868.7450198331,-1879.4139278511,-1728.9962554971 -gdb_68150,CC12CC(CC1)(O2)C=O,3.71633,1.23416,1.09775,2.9503,75.92,-0.2537,-0.0356,0.2181,1150.5575,0.158215,-423.026402,-423.018002,-423.017057,-423.059409,32.191,-1861.8882289901,-1873.5040480891,-1884.1723285981,-1733.0894967041 -gdb_68151,OC12CC(C1)(CC2)C=O,3.34225,1.2443,1.08897,3.7864,76.12,-0.2463,-0.0232,0.2231,1142.9896,0.159365,-423.028597,-423.020422,-423.019478,-423.061274,32.009,-1863.2656112451,-1875.0226198691,-1885.691527887,-1734.2598009891 -gdb_68152,OC12CC(C1)(OC2)C=O,3.50678,1.28473,1.10892,3.0721,68.78,-0.2552,-0.0358,0.2194,1091.4878,0.134672,-458.942271,-458.934189,-458.933245,-458.975419,30.785,-1672.7620364621,-1682.7996704261,-1692.2825864341,-1557.1667210451 -gdb_68153,CC12CC(C1)C(=O)C2=O,2.60773,1.76755,1.26434,4.6835,72.89,-0.2254,-0.0717,0.1537,1007.3954,0.135962,-421.847279,-421.839446,-421.838502,-421.879466,30.092,-1749.8295542971,-1760.0240655111,-1769.506981519,-1633.8872264031 -gdb_68154,CC12CC(N1)C(=O)C2=O,2.64639,1.78483,1.27797,5.1414,69.26,-0.2258,-0.0789,0.1469,985.3181,0.123963,-437.877116,-437.869316,-437.868372,-437.909265,29.718,-1619.948368986,-1629.2744077441,-1638.1643277471,-1510.359569717 -gdb_68155,CC12CC(O1)C(=O)C2=O,2.6809,1.79818,1.28759,4.3085,66.01,-0.2265,-0.0846,0.1418,966.6954,0.111316,-457.760871,-457.753138,-457.752194,-457.793066,28.987,-1559.2745237761,-1567.754052893,-1576.050976891,-1456.452154054 -gdb_68156,OC12CC(C1)C(=O)C2=O,2.63359,1.8178,1.28814,3.1301,65.9,-0.2391,-0.0847,0.1545,952.6646,0.11275,-457.774496,-457.767201,-457.766256,-457.806077,28.487,-1567.8243339011,-1576.57871196,-1584.875008449,-1464.616673653 -gdb_68157,CC12CC(C1)C(=O)C=C2,3.54855,1.41381,1.20642,3.7353,81.39,-0.2348,-0.0488,0.1861,1071.4635,0.160708,-385.915487,-385.90791,-385.906966,-385.947047,30.812,-1928.963921018,-1941.0968075331,-1951.765715551,-1799.5132068811 -gdb_68158,CC12CC(O1)C(=O)C=C2,3.66656,1.46424,1.24605,3.8155,73.85,-0.2304,-0.06,0.1703,1019.4429,0.136218,-421.83418,-421.826731,-421.825787,-421.865723,29.614,-1741.6098139061,-1752.045288576,-1761.528204584,-1625.263370216 -gdb_68159,OC12CC(C1)C(=O)C=C2,3.60146,1.42889,1.21852,3.1918,73.86,-0.2401,-0.0541,0.186,1017.9758,0.136947,-421.841516,-421.834198,-421.833254,-421.872855,29.716,-1746.2132199301,-1756.7308982791,-1766.213814287,-1629.738764404 -gdb_68160,CC12CC(C1)C(=N)OC2,3.46755,1.41369,1.20691,3.5312,80.62,-0.2508,0.0361,0.287,1089.085,0.172951,-403.164107,-403.156205,-403.155261,-403.196168,31.566,-1936.0284173401,-1948.8452886651,-1960.107192688,-1799.8984974071 -gdb_68161,CC12CC(C1)C(=O)CC2,3.28883,1.37065,1.1679,3.1645,81.94,-0.2317,-0.0044,0.2272,1125.8658,0.183866,-387.121822,-387.113665,-387.112721,-387.154278,32.64,-2058.0983706191,-2071.6444074021,-2083.49930743,-1915.838942774 -gdb_68162,CC12CC(C1)C(=O)CN2,3.3591,1.40256,1.1911,2.9038,78.59,-0.2159,-0.0083,0.2075,1093.0348,0.172231,-403.158883,-403.150747,-403.149803,-403.191504,32.281,-1932.7503103241,-1945.4203445431,-1956.682248566,-1796.9717954311 -gdb_68163,CC12CC(C1)C(=O)CO2,3.40514,1.43104,1.21232,2.6741,75.37,-0.2417,-0.0144,0.2273,1065.8398,0.159102,-423.039811,-423.031722,-423.030778,-423.072538,31.544,-1870.3024971711,-1882.1134715691,-1892.782379587,-1741.3280623651 -gdb_68164,CC12CC(C1)C(=O)NC2,3.45996,1.39221,1.18994,4.0242,78.92,-0.235,0.0381,0.2731,1092.9786,0.173445,-403.192211,-403.18431,-403.183366,-403.224182,31.772,-1953.6639302761,-1966.4814291101,-1977.743333133,-1817.4775345331 -gdb_68165,CC12CC(C1)C(=O)OC2,3.48928,1.41212,1.20847,4.7166,75.14,-0.2572,0.019,0.2762,1068.6314,0.160817,-423.065488,-423.057761,-423.056816,-423.097376,30.617,-1886.4150457641,-1898.4531784201,-1909.1214589291,-1756.9141309071 -gdb_68166,CC12CC(N1)C(=N)OC2,3.54495,1.43917,1.22892,3.9978,77.07,-0.2376,0.0298,0.2674,1060.3615,0.161498,-419.200451,-419.192687,-419.191743,-419.232353,30.911,-1810.230433092,-1822.244720406,-1832.913628424,-1680.378113195 -gdb_68167,CC12CC(N1)C(=O)OC2,3.56599,1.43751,1.2301,5.3095,71.58,-0.2402,0.0128,0.253,1040.3122,0.149302,-439.100862,-439.09325,-439.092306,-439.132652,29.988,-1760.0083777861,-1771.2294937241,-1781.3054057371,-1636.823341014 -gdb_68168,CC12CC(O1)C(=N)OC2,3.6056,1.45772,1.24488,3.6853,73.38,-0.2514,0.0179,0.2692,1037.6115,0.148646,-439.08658,-439.078855,-439.077911,-439.118527,30.275,-1751.0462942481,-1762.196501669,-1772.272413682,-1627.959776389 -gdb_68169,CC12CC(O1)C(=O)CC2,3.40117,1.42471,1.21145,3.1799,74.52,-0.2268,-0.0171,0.2097,1069.2444,0.159596,-423.046085,-423.038106,-423.037162,-423.078413,31.345,-1874.2394886371,-1886.1194890251,-1896.7883970431,-1745.01467774 -gdb_68170,CC12CC(O1)C(=O)NC2,3.59108,1.43587,1.22647,4.3026,71.57,-0.2309,0.0197,0.2506,1041.9206,0.149111,-439.113762,-439.10601,-439.105065,-439.14568,30.524,-1768.1032438861,-1779.2365085641,-1789.3117930681,-1644.9985282661 -gdb_68171,CC12CC(O1)C(=O)OC2,3.62794,1.4558,1.24537,4.7016,67.86,-0.247,0.0009,0.248,1017.9329,0.136446,-458.9861,-458.978526,-458.977582,-459.017937,29.356,-1700.2651284231,-1710.621536959,-1720.104452967,-1583.847148707 -gdb_68172,OC12CC(C1)C(=N)OC2,3.51286,1.42969,1.21884,2.9866,73.23,-0.2565,0.0309,0.2873,1035.6863,0.149259,-439.089706,-439.082078,-439.081134,-439.121527,30.44,-1753.0078873821,-1764.2189631761,-1774.294875189,-1629.8423033891 -gdb_68173,OC12CC(C1)C(=O)CC2,3.33822,1.38542,1.17672,2.6809,74.63,-0.2367,-0.0088,0.2279,1072.5817,0.160235,-423.049503,-423.041578,-423.040634,-423.081884,31.513,-1876.3843143991,-1888.2982002731,-1898.967108291,-1747.192761479 -gdb_68174,OC12CC(C1)C(=O)NC2,3.5067,1.4082,1.20197,3.6213,71.65,-0.24,0.0329,0.2729,1039.093,0.149772,-439.118496,-439.110873,-439.109929,-439.150217,30.639,-1771.0738714921,-1782.2880848311,-1792.363996844,-1647.8455365991 -gdb_68175,OC12CC(C1)C(=O)OC2,3.53447,1.42836,1.22046,3.948,67.88,-0.2635,0.0134,0.2769,1015.3067,0.137114,-458.990848,-458.983397,-458.982453,-459.022489,29.484,-1703.2445411551,-1713.6781332981,-1723.1610493061,-1586.703569675 -gdb_68176,CC12CC(C1)C(=C2)C#C,4.12486,1.11954,1.02335,0.9578,92.39,-0.2132,-0.0225,0.1908,1226.8866,0.158837,-348.703385,-348.695234,-348.69429,-348.73561,32.891,-1932.5438598631,-1944.3171837211,-1954.986091739,-1803.7664628831 -gdb_68177,CC12CC(C1)C(=C2)C#N,4.10081,1.12443,1.02605,4.8771,85.21,-0.2465,-0.0473,0.1992,1198.1048,0.148827,-364.809269,-364.801521,-364.800577,-364.841319,30.598,-1850.382851475,-1861.5198812071,-1871.59579322,-1727.8730143871 -gdb_68178,CC12CC(N1)C(=C2)C#N,4.26711,1.1294,1.03517,5.3026,81.36,-0.2473,-0.0523,0.1951,1174.3211,0.137226,-380.842431,-380.834784,-380.83384,-380.874422,29.927,-1722.588133589,-1732.8993614771,-1742.382277485,-1606.418647437 -gdb_68179,CC12CC(O1)C(=C2)C#C,4.42859,1.12714,1.03785,1.679,84.52,-0.2246,-0.0342,0.1904,1183.3858,0.134461,-384.622544,-384.614538,-384.613594,-384.65473,31.664,-1745.4821719451,-1755.568751611,-1765.051667619,-1629.795240214 -gdb_68180,CC12CC(O1)C(=C2)C#N,4.40684,1.13079,1.03974,4.5794,77.52,-0.2574,-0.06,0.1974,1155.5596,0.124374,-400.726845,-400.719239,-400.718295,-400.758847,29.403,-1662.3278168101,-1671.7762198231,-1680.666139826,-1552.90279739 -gdb_68181,OC12CC(C1)C(=C2)C#C,4.23665,1.12396,1.0304,1.0242,84.34,-0.2188,-0.0276,0.1912,1172.215,0.135241,-384.628471,-384.620608,-384.619664,-384.660442,31.72,-1749.201417788,-1759.3777312411,-1768.860647249,-1633.3795716221 -gdb_68182,OC12CC(C1)C(=C2)C#N,4.21678,1.12823,1.03307,4.0167,77.4,-0.2523,-0.0525,0.1997,1143.8706,0.12519,-400.733704,-400.726249,-400.725305,-400.765485,29.433,-1666.6319010411,-1676.1750579131,-1685.064977916,-1557.0682021321 -gdb_68183,CC1(C)CC2(O)CC1C2,2.84343,1.32073,1.29343,1.3158,84.7,-0.2535,0.0785,0.332,1148.4487,0.206275,-388.290794,-388.282078,-388.281134,-388.323047,36.297,-2163.7872014531,-2178.7595661931,-2191.800458231,-2008.029427509 -gdb_68184,CC1(C)CC2(O)CN1C2,2.92601,1.35176,1.32567,0.6334,81.17,-0.2254,0.0684,0.2938,1112.9051,0.194607,-404.319037,-404.310384,-404.30944,-404.351393,35.515,-2032.905766796,-2047.0284843501,-2059.476380383,-1883.590000246 -gdb_68185,CC1(O)CC2(O)CC1C2,2.9451,1.33185,1.30539,2.4958,77.74,-0.2474,0.0722,0.3196,1099.5911,0.182284,-424.220541,-424.211964,-424.21102,-424.25272,35.333,-1983.3695788271,-1996.6514343211,-2008.506334349,-1840.680307317 -gdb_68186,CC12CC(C1)C(C)(C)C2,2.81958,1.30332,1.27449,0.1024,92.28,-0.2862,0.0839,0.3701,1205.1212,0.229625,-352.364022,-352.354937,-352.353992,-352.39663,37.576,-2346.071663354,-2362.5902102701,-2376.816466809,-2177.4217170051 -gdb_68187,CC12CC(C1)C(C)(C)O2,2.76993,1.3946,1.38306,1.2779,85.45,-0.2319,0.0894,0.3212,1129.7953,0.204915,-388.290974,-388.281921,-388.280977,-388.323761,36.601,-2163.9001530731,-2178.6610472801,-2191.701939318,-2008.4774689351 -gdb_68188,CC12CC(C1)C(C)(O)C2,2.90398,1.31723,1.29325,1.2971,85.26,-0.2537,0.0766,0.3303,1154.5937,0.205815,-388.294695,-388.285832,-388.284888,-388.327121,36.502,-2166.2351140621,-2181.1152349791,-2194.156127017,-2010.585899175 -gdb_68189,CC12CC(O1)C(C)(C)C2,2.92773,1.35204,1.29858,1.5525,84.89,-0.2385,0.0867,0.3252,1152.7354,0.205095,-388.291157,-388.282151,-388.281207,-388.323799,36.473,-2164.01498722,-2178.8053743501,-2191.846266388,-2008.5013142771 -gdb_68190,CC12CC(O1)C(C)(O)C2,3.03449,1.35177,1.31044,2.8225,77.91,-0.2349,0.0739,0.3088,1108.8122,0.181153,-424.215881,-424.207014,-424.20607,-424.248479,35.482,-1980.4453868871,-1993.5452647711,-2005.4001647991,-1838.019041648 -gdb_68191,CC12CC(C1)C(C2)C#C,3.50781,1.18826,1.10682,0.8632,88.57,-0.2528,0.0555,0.3083,1201.2758,0.183115,-349.922751,-349.91441,-349.913466,-349.955147,33.915,-2069.855379243,-2083.2865818791,-2095.141481907,-1927.8143245301 -gdb_68192,CC12CC(C1)C(C2)C#N,3.51619,1.19565,1.11218,4.3127,83.08,-0.304,0.0362,0.3403,1172.0922,0.172986,-366.031952,-366.02399,-366.023046,-366.06417,31.75,-1989.7758182081,-2002.5556665021,-2013.817570525,-1854.0004408601 -gdb_68193,CC12CC(C1)C(N2)C#N,3.52669,1.23482,1.13761,4.9978,79.66,-0.2448,0.029,0.2738,1138.1136,0.161297,-382.067308,-382.059451,-382.058507,-382.099423,31.266,-1863.3578550681,-1875.3144115541,-1885.983319572,-1733.8952182601 -gdb_68194,CC12CC(C1)C(O2)C#C,3.46004,1.28179,1.16648,1.6623,81.61,-0.2431,0.0354,0.2785,1129.2657,0.158621,-385.841447,-385.833318,-385.832374,-385.873691,32.624,-1882.5031546581,-1894.2896562051,-1904.958564223,-1753.4816566771 -gdb_68195,CC12CC(C1)C(O2)C#N,3.4581,1.29311,1.17556,4.627,76.17,-0.2656,0.0152,0.2809,1099.7127,0.148324,-401.948203,-401.940426,-401.939482,-401.98028,30.568,-1800.889334118,-1812.0075385801,-1822.083450593,-1678.1404161011 -gdb_68196,CC12CC(O1)C(C2)C#C,3.80757,1.18457,1.12182,1.289,81.05,-0.2418,0.0499,0.2918,1158.6286,0.158847,-385.84701,-385.838813,-385.837869,-385.879382,32.678,-1885.9939872251,-1897.7378181601,-1908.406726178,-1757.0528103961 -gdb_68197,CC12CC(O1)C(C2)C#N,3.81288,1.1922,1.12704,3.2469,75.76,-0.265,0.0298,0.2948,1129.693,0.148589,-401.955236,-401.947397,-401.946453,-401.987449,30.585,-1805.3026049151,-1816.3819038191,-1826.457815832,-1682.6390281221 -gdb_68198,CC12CN(C1)C(C2)C#N,3.62348,1.22451,1.13624,4.9198,79.36,-0.2483,0.0203,0.2686,1137.853,0.161319,-382.055693,-382.047878,-382.046934,-382.087772,30.913,-1856.0693380331,-1868.0522498971,-1878.721157915,-1726.584110901 -gdb_68199,OC12CC(C1)C(C2)C#C,3.60568,1.19348,1.11418,0.6966,80.82,-0.2528,0.0512,0.3039,1147.4975,0.159617,-385.848227,-385.84018,-385.839236,-385.880371,32.718,-1886.7576656781,-1898.5956229631,-1909.264530981,-1757.673416797 -gdb_68200,OC12CC(C1)C(C2)C#N,3.61359,1.20139,1.12018,2.9318,75.47,-0.2716,0.032,0.3036,1118.2078,0.149451,-401.956906,-401.949236,-401.948292,-401.98887,30.564,-1806.3505449451,-1817.5358928701,-1827.611804883,-1683.5307184111 -gdb_68201,OC12CN(C1)C(C2)C#C,3.70842,1.22311,1.13753,2.0045,77.28,-0.231,0.0358,0.2668,1113.1343,0.147971,-401.872997,-401.865103,-401.864158,-401.904995,31.836,-1753.696892264,-1764.741678173,-1774.816962677,-1630.898401036 -gdb_68202,OC12CN(C1)C(C2)C#N,3.72046,1.23116,1.14422,3.8031,71.91,-0.2504,0.0149,0.2652,1084.2556,0.137708,-417.979949,-417.972423,-417.971479,-418.011767,29.746,-1672.206063488,-1682.5925924561,-1692.075508464,-1555.671994607 -gdb_68203,CC12CC(C1)C(C2)C=O,3.11669,1.28994,1.15427,2.4781,82.67,-0.2479,-0.0204,0.2275,1158.7003,0.18322,-387.10124,-387.092961,-387.092017,-387.134061,32.556,-2045.1829803811,-2058.6524610661,-2070.507361094,-1903.152593321 -gdb_68204,CC12CC(C1)C(O2)C=O,3.07729,1.40389,1.22925,3.3189,75.96,-0.2408,-0.0258,0.2149,1084.2937,0.158595,-423.018729,-423.010661,-423.009717,-423.051291,31.338,-1857.0733524331,-1868.8975045201,-1879.5664125381,-1727.9953786421 -gdb_68205,CC12CC(C1)N(C2)C=O,3.52739,1.19956,1.0505,4.4629,81.51,-0.231,0.0398,0.2708,1200.7113,0.17224,-403.165814,-403.157637,-403.156693,-403.199354,31.689,-1937.0995752031,-1949.7438815531,-1961.005785576,-1801.8977410811 -gdb_68206,CC12CC(O1)C(C2)C=O,3.61675,1.21433,1.16809,2.0162,75.27,-0.246,-0.0255,0.2205,1128.9826,0.158796,-423.023316,-423.015109,-423.014165,-423.056229,31.43,-1859.9517362161,-1871.688664552,-1882.35757257,-1731.094018084 -gdb_68207,CC12CN(C1)C(C2)C=O,3.25803,1.27984,1.12935,2.5268,78.59,-0.2383,-0.0267,0.2116,1150.3765,0.171489,-403.127544,-403.119372,-403.118428,-403.1604,31.756,-1913.084805773,-1925.7322496681,-1936.994153691,-1777.453755495 -gdb_68208,OC12CC(C1)C(C2)C=O,3.8205,1.08706,1.0155,2.2258,75.81,-0.246,-0.0233,0.2227,1204.4339,0.159602,-423.02463,-423.01655,-423.015606,-423.057447,31.569,-1860.7762830421,-1872.5929050211,-1883.261813039,-1731.8583240461 -gdb_68209,OC12CC(C1)N(C2)C=O,3.61509,1.20585,1.05965,3.4529,73.94,-0.2365,0.0337,0.2702,1145.4426,0.14869,-439.08996,-439.082127,-439.081183,-439.122861,30.476,-1753.1672746681,-1764.249711117,-1774.32562313,-1630.679400395 -gdb_68210,OC12CN(C1)C(C2)C=O,3.33456,1.2907,1.14249,1.2383,71.19,-0.2411,-0.0318,0.2092,1094.0971,0.147895,-439.052803,-439.044901,-439.043957,-439.085381,30.61,-1729.850922755,-1740.890061083,-1750.965973096,-1607.160363075 -gdb_68211,CC12CC(C1)C(C=O)=C2,4.09698,1.11113,1.01439,3.7489,84.93,-0.2448,-0.0576,0.1872,1223.307,0.159452,-385.882176,-385.874168,-385.873224,-385.914603,31.305,-1908.0609687191,-1919.9233988551,-1930.592306873,-1779.1543048851 -gdb_68212,CC12CC(O1)C(C=O)=C2,4.34563,1.12612,1.03238,3.8139,76.79,-0.2495,-0.0692,0.1803,1177.0847,0.134948,-421.799351,-421.791455,-421.790511,-421.831791,30.154,-1719.7543029451,-1729.909281092,-1739.3921971,-1603.970734828 -gdb_68213,OC12CC(C1)C(C=O)=C2,4.19253,1.11697,1.02198,3.1875,77.11,-0.2486,-0.0626,0.1861,1166.5498,0.135797,-421.807053,-421.799327,-421.798383,-421.839225,30.162,-1724.5873772631,-1734.8490319401,-1744.331947948,-1608.635636734 -gdb_68214,CC12CC(C1)C1(CC1)C2,3.42618,1.2855,1.21161,0.2535,89.87,-0.2568,0.0908,0.3475,1171.3948,0.207419,-351.142529,-351.134448,-351.133504,-351.174471,33.842,-2207.4254323311,-2222.7968927951,-2235.837784833,-2051.72852676 -gdb_68215,CC12CC(C1)C1(CC1)O2,3.34288,1.39905,1.29257,1.3612,83.12,-0.2197,0.0879,0.3076,1096.2441,0.182703,-387.064652,-387.056743,-387.055799,-387.096453,32.813,-2022.2236810891,-2035.9253401041,-2047.780240132,-1879.5532348491 -gdb_68216,CC12CC(C1)C1(CO1)C2,3.5407,1.29957,1.21889,1.8797,82.43,-0.2529,0.0855,0.3384,1125.7511,0.183483,-387.068753,-387.060932,-387.059988,-387.100558,32.2,-2024.7970954981,-2038.5539753051,-2050.408875333,-1882.1291592941 -gdb_68217,CC12CC(O1)C1(CC1)C2,3.61719,1.30196,1.2357,1.5662,82.46,-0.2384,0.091,0.3294,1126.2987,0.182984,-387.065527,-387.057543,-387.056598,-387.097507,32.704,-2022.772751464,-2036.4273473041,-2048.281619823,-1880.2146293351 -gdb_68218,CC12CC(O1)C1(CN1)C2,3.68846,1.31039,1.24068,2.2806,79.02,-0.2369,0.0805,0.3174,1101.0262,0.171824,-403.106832,-403.099028,-403.098084,-403.138681,31.751,-1900.0878393651,-1912.966206572,-1924.228110595,-1763.824887524 -gdb_68219,CC12CC(O1)C1(CO1)C2,3.73738,1.317,1.24268,3.1183,75.08,-0.2406,0.0811,0.3218,1081.5034,0.159004,-422.989358,-422.981646,-422.980702,-423.021164,31.053,-1838.6427855941,-1850.690330885,-1861.3592389031,-1709.090414999 -gdb_68220,OC12CC(C1)C1(CC1)C2,3.46284,1.30394,1.22594,1.3355,82.22,-0.2514,0.0777,0.3291,1114.7385,0.184008,-387.06917,-387.061437,-387.060493,-387.100786,32.592,-2025.058766751,-2038.8708673501,-2050.725767378,-1882.272231346 -gdb_68221,OC12CC(C1)C1(CO1)C2,3.58072,1.31824,1.23337,2.3101,74.9,-0.2577,0.0731,0.3308,1069.4295,0.160021,-422.995062,-422.987589,-422.986645,-423.026542,30.953,-1842.2220969301,-1854.4196168721,-1865.08852489,-1712.465158401 -gdb_68222,CC12CC(C1)C1CC1C2,2.9993,1.56162,1.33609,0.1519,88.06,-0.2505,0.0836,0.3341,1079.5061,0.208733,-351.149432,-351.141789,-351.140844,-351.180727,32.871,-2211.757126958,-2227.4034363641,-2240.443700893,-2055.654223064 -gdb_68223,CC12CC(C1)C1CC1O2,3.02783,1.67249,1.40674,1.2259,81.29,-0.2282,0.0823,0.3105,1015.2619,0.184065,-387.067758,-387.060285,-387.059341,-387.098951,31.767,-2024.1727240431,-2038.1479769821,-2050.00287701,-1881.1207523311 -gdb_68224,CC12CC(C1)C1CN1C2,3.0321,1.60837,1.36761,1.3897,84.86,-0.2149,0.0851,0.3,1045.6374,0.196843,-367.183714,-367.176157,-367.175213,-367.214983,32.039,-2084.6652191521,-2099.4763140791,-2111.924210112,-1934.9233739911 -gdb_68225,CC12CC(C1)C1OC1C2,3.0351,1.61286,1.37196,1.7861,80.67,-0.2597,0.0853,0.345,1025.9241,0.184676,-387.079289,-387.07192,-387.070975,-387.110417,31.204,-2031.4085303221,-2045.4490441971,-2057.303316716,-1888.3157705251 -gdb_68226,CC12CC(O1)C1CC1C2,3.11572,1.63015,1.40732,1.6281,80.86,-0.2364,0.0839,0.3202,1018.0264,0.184592,-387.081985,-387.074516,-387.073572,-387.113232,31.476,-2033.100294586,-2047.0780575611,-2058.932957589,-1890.08220836 -gdb_68227,CC12CC(O1)C1CN1C2,3.16226,1.67286,1.43668,1.1779,77.65,-0.2154,0.0857,0.3011,986.3877,0.172738,-403.115406,-403.108055,-403.107111,-403.146587,30.589,-1905.4681015311,-1918.630730315,-1929.892634338,-1768.785973678 -gdb_68228,CC12CC(O1)C1NC1C2,3.16146,1.64351,1.4091,2.8818,77.62,-0.2325,0.0732,0.3057,997.5839,0.173009,-403.118659,-403.111304,-403.11036,-403.149861,30.699,-1907.509388308,-1920.6695070561,-1931.931411079,-1770.840438144 -gdb_68229,CC12CC(O1)C1OC1C2,3.17743,1.66059,1.42067,3.1278,73.53,-0.2437,0.0766,0.3203,975.484,0.160225,-423.002429,-422.995173,-422.994228,-423.033587,29.929,-1846.8449557331,-1859.1786451281,-1869.8469256371,-1716.885959306 -gdb_68230,CC12CN(C1)C1CC1O2,3.11165,1.71318,1.4352,0.4098,77.81,-0.206,0.0873,0.2934,983.9621,0.172301,-403.09172,-403.08439,-403.083446,-403.122806,30.949,-1890.604923357,-1903.78072983,-1915.042633853,-1753.8631821491 -gdb_68231,OC12CC(C1)C1CC1C2,3.02924,1.59077,1.354,1.3337,80.56,-0.2525,0.0771,0.3296,1025.6061,0.185206,-387.078083,-387.070748,-387.069804,-387.109105,31.683,-2030.651754468,-2044.713603649,-2056.568503677,-1887.4924787171 -gdb_68232,OC12CC(C1)C1CN1C2,3.07065,1.63213,1.38692,0.444,77.47,-0.2183,0.0745,0.2928,992.72,0.173256,-403.111242,-403.103972,-403.103028,-403.142252,30.879,-1902.8551540551,-1916.068611068,-1927.330515091,-1766.0657221631 -gdb_68233,OC12CC(C1)C1OC1C2,3.07397,1.63713,1.39142,2.4369,73.4,-0.2537,0.0749,0.3286,973.0572,0.161044,-423.006951,-422.999833,-422.998888,-423.037878,30.08,-1849.6825514311,-1862.1028370681,-1872.7711175771,-1719.5786004251 -gdb_68234,OC12CC(C1)N1CC1C2,3.15312,1.60227,1.38235,1.1865,77.51,-0.223,0.0738,0.2968,994.9374,0.173246,-403.112789,-403.105541,-403.104597,-403.143764,30.912,-1903.8259104781,-1917.053172689,-1928.315076712,-1767.014515771 -gdb_68235,CC12CC(C1)C1CC2C1,2.64882,1.7822,1.56732,0.0382,88.14,-0.2705,0.0919,0.3625,1007.4292,0.210137,-351.109036,-351.101981,-351.101037,-351.139808,31.35,-2186.408273394,-2202.4235580921,-2215.46445013,-2029.9771822931 -gdb_68236,CC12CC(C1)C1CC2O1,2.72001,1.82586,1.61055,1.5056,80.65,-0.2354,0.0799,0.3153,960.5972,0.18563,-387.038712,-387.031808,-387.030864,-387.069407,30.118,-2005.946097629,-2020.2784031891,-2032.133303217,-1862.5816264351 -gdb_68237,CC12CC(O1)C1CC2C1,2.77557,1.82874,1.63168,1.4342,80.72,-0.234,0.0829,0.3169,954.8854,0.185656,-387.042691,-387.035814,-387.03487,-387.073347,30.102,-2008.44295594,-2022.7922042431,-2034.647104271,-1865.0540118951 -gdb_68238,CC12CC(O1)C1CC2O1,2.84888,1.86061,1.65835,2.7996,73.49,-0.2328,0.0568,0.2897,915.3297,0.161156,-422.958017,-422.951261,-422.950317,-422.988661,28.847,-1818.9760260251,-1831.62346992,-1842.292377938,-1688.694489972 -gdb_68239,OC12CC(C1)C1CC2C1,2.67901,1.82079,1.59687,1.2772,80.71,-0.249,0.0797,0.3287,955.4799,0.186772,-387.037655,-387.030955,-387.030011,-387.068108,30.05,-2005.282820616,-2019.7431380121,-2031.59803804,-1861.766492244 -gdb_68240,OC12CC(C1)C1CC2O1,2.75026,1.86723,1.64178,2.2895,73.28,-0.24,0.076,0.3159,909.0213,0.162114,-422.966718,-422.960151,-422.959207,-422.997098,28.882,-1824.4359818341,-1837.20202493,-1847.870932948,-1693.988783405 -gdb_68241,CC12CC(C1)C1CCC21,2.68977,1.74821,1.37641,0.1212,88.24,-0.2709,0.0871,0.358,1055.1195,0.208821,-351.141048,-351.133532,-351.132588,-351.172333,32.232,-2206.4960915021,-2222.2220945511,-2235.262986589,-2050.386912518 -gdb_68242,CC12CC(C1)C1COC21,2.75346,1.80998,1.41771,1.6594,81.1,-0.2413,0.0846,0.3259,1002.2681,0.185112,-387.065143,-387.057884,-387.05694,-387.096299,30.477,-2022.531788008,-2036.6413278731,-2048.496227901,-1879.4565984631 -gdb_68243,CC12CC(C1)C1OCC21,2.78833,1.77271,1.40788,1.8553,80.88,-0.2426,0.0785,0.3211,1004.8422,0.185025,-387.064898,-387.057642,-387.056698,-387.09605,30.507,-2022.3780483031,-2036.4894706951,-2048.344370723,-1879.3003487221 -gdb_68244,CC12CC(O1)C1CCC21,2.80454,1.81921,1.43339,1.5686,81.03,-0.2409,0.0867,0.3277,998.9712,0.184297,-387.069132,-387.061662,-387.060718,-387.100538,31.098,-2025.0349214091,-2039.0120568751,-2050.866956903,-1882.116609114 -gdb_68245,CC12CC(O1)C1COC21,2.82946,1.89949,1.478,2.5342,73.93,-0.2376,0.0805,0.318,947.1016,0.160652,-422.989121,-422.981987,-422.981043,-423.020248,29.262,-1838.4940659611,-1850.904311454,-1861.573219472,-1708.515616755 -gdb_68246,CC12CC(O1)C1OCC21,2.94183,1.81932,1.45268,2.8727,73.73,-0.2382,0.0752,0.3135,954.9275,0.160647,-422.988464,-422.981348,-422.980404,-423.01957,29.253,-1838.0817925481,-1850.5033332031,-1861.1722412211,-1708.090165653 -gdb_68247,CC12CN(C1)C1COC21,2.80814,1.8522,1.43902,1.22,77.28,-0.2273,0.0749,0.3023,974.1626,0.173546,-403.091195,-403.084093,-403.083149,-403.122236,29.618,-1890.2754811321,-1903.5943596571,-1914.85626368,-1753.505502019 -gdb_68248,OC12CC(C1)C1CCC21,2.73093,1.77959,1.39939,1.2591,80.82,-0.2512,0.0757,0.3269,1003.4046,0.185318,-387.067561,-387.060355,-387.059411,-387.098576,31.024,-2024.0491047701,-2038.1919026121,-2050.04680264,-1880.8854364561 -gdb_68249,OC12CC(C1)C1COC21,2.81192,1.83198,1.43874,2.7791,73.64,-0.2423,0.0698,0.3121,952.6527,0.161617,-422.989929,-422.982997,-422.982053,-423.020773,29.259,-1839.0010932331,-1851.5380955441,-1862.207003562,-1708.8450589801 -gdb_68250,OC12CC(C1)C1OCC21,2.82935,1.80678,1.43179,1.9757,73.52,-0.2449,0.0686,0.3136,953.1306,0.161634,-422.99119,-422.984287,-422.983343,-423.022011,29.226,-1839.7923820821,-1852.347582154,-1863.016490172,-1709.6219151221 -gdb_68251,OC12CN(C1)C1COC21,2.8586,1.87878,1.46107,1.6677,69.94,-0.231,0.0578,0.2888,924.3995,0.15002,-439.015291,-439.008531,-439.007587,-439.045997,28.378,-1706.311805147,-1718.0675587531,-1728.143470766,-1582.446548619 -gdb_68252,CC1(C#C)C2CC1(O)C2,2.36734,1.49972,1.43439,1.607,82.02,-0.2506,0.0503,0.301,1055.2563,0.157188,-385.805939,-385.797021,-385.796077,-385.838838,35.052,-1860.2215650861,-1871.5129620321,-1882.18187005,-1731.6110855001 -gdb_68253,CC1(C#C)N2CC1(O)C2,2.39513,1.51938,1.45154,1.7908,78.83,-0.2433,0.0301,0.2734,1031.7091,0.145529,-401.832055,-401.823237,-401.822293,-401.864948,34.226,-1728.0054187861,-1738.4703863791,-1748.546298392,-1605.7685481131 -gdb_68254,CC1(C#N)C2CC1(O)C2,2.36258,1.52114,1.45432,4.7605,76.47,-0.279,0.0315,0.3105,1026.8906,0.14695,-401.915214,-401.906614,-401.90567,-401.948033,32.952,-1780.188439717,-1790.7902042721,-1800.866116285,-1657.905133378 -gdb_68255,CC1(C#N)N2CC1(N)C2,2.36975,1.53049,1.4681,4.2369,76.83,-0.2518,0.0106,0.2624,1023.6023,0.147913,-398.058633,-398.050013,-398.049068,-398.091526,32.989,-1709.310043149,-1719.898630015,-1729.973914519,-1586.71298231 -gdb_68256,CC1(C#N)N2CC1(O)C2,2.39369,1.53804,1.4521,2.965,73.25,-0.2657,0.0053,0.271,1007.232,0.135454,-417.940853,-417.932487,-417.931543,-417.973499,31.991,-1647.672971624,-1657.532393032,-1667.01530904,-1531.6584801951 -gdb_68257,CC12CC(C1)C2(C)C#C,2.29313,1.48897,1.41876,0.6165,89.41,-0.2488,0.0494,0.2982,1101.5913,0.18087,-349.879649,-349.870504,-349.86956,-349.91272,36.173,-2042.808486325,-2055.7351717251,-2067.590071753,-1901.191000187 -gdb_68258,CC12CC(C1)C2(C)C#N,2.29049,1.50553,1.4363,4.0504,83.76,-0.2926,0.0308,0.3235,1074.3457,0.170673,-365.989298,-365.980509,-365.979565,-366.022197,34.059,-1963.0100493221,-1975.2709476731,-1986.532851696,-1827.6620056031 -gdb_68259,CC12CC(C1)C2(N)C#N,2.34042,1.51316,1.44666,2.9902,80.42,-0.2649,0.0276,0.2925,1048.6728,0.15984,-382.036825,-382.028201,-382.027257,-382.069516,33.547,-1844.2294982211,-1855.7047553041,-1866.373663322,-1715.1283065971 -gdb_68260,CC12CC(C1)C2(O)C#C,2.38885,1.48947,1.44466,0.8931,82.32,-0.2497,0.0369,0.2866,1056.3319,0.157232,-385.80957,-385.800701,-385.799756,-385.84236,34.948,-1862.5000502651,-1873.8221951521,-1884.490475661,-1733.8211721981 -gdb_68261,CC12CC(C1)C2(O)C#N,2.38338,1.50701,1.46243,3.1931,76.81,-0.2855,0.0184,0.3038,1029.2094,0.147,-401.916651,-401.908177,-401.907233,-401.949207,32.825,-1781.0901701501,-1791.7710008391,-1801.846912852,-1658.6418289441 -gdb_68262,CC12CC(N1)C2(C)C#N,2.35135,1.50092,1.43839,3.5034,80.43,-0.2515,0.0254,0.2769,1054.1619,0.159013,-382.026787,-382.018128,-382.017184,-382.059539,33.397,-1837.930562879,-1849.3838571471,-1860.052765165,-1708.867649304 -gdb_68263,CC12CC(N1)C2(N)C#N,2.4124,1.49973,1.46009,3.867,76.99,-0.2486,0.0232,0.2717,1027.3536,0.148314,-398.072832,-398.064435,-398.063491,-398.105277,32.789,-1718.22004344,-1728.9485648131,-1739.024476826,-1595.341858569 -gdb_68264,CC12CC(N1)C2(O)C#C,2.43517,1.49789,1.44453,2.6439,78.46,-0.2435,0.0405,0.284,1035.4093,0.146091,-401.848049,-401.839593,-401.838648,-401.880514,33.584,-1738.041797732,-1748.733923583,-1758.809208087,-1615.536353207 -gdb_68265,CC12CC(N1)C2(O)C#N,2.43143,1.51527,1.46206,4.8997,73.13,-0.2702,0.0201,0.2903,1008.3624,0.135677,-417.954376,-417.946245,-417.9453,-417.986685,31.61,-1656.1587758311,-1666.165661854,-1675.647950353,-1539.9328138691 -gdb_68266,CC12CC(O1)C2(C)C#C,2.4087,1.47328,1.41077,1.2886,82.01,-0.2365,0.0387,0.2752,1068.1736,0.156064,-385.799318,-385.790305,-385.789361,-385.832267,35.191,-1856.0668279971,-1867.298611588,-1877.967519606,-1727.487723861 -gdb_68267,CC12CC(O1)C2(C)C#N,2.40376,1.49103,1.42558,2.3958,76.6,-0.2585,0.0187,0.2772,1041.1059,0.145765,-401.907207,-401.898532,-401.897588,-401.940009,33.125,-1775.1639751541,-1785.718676534,-1795.794588547,-1652.870001162 -gdb_68268,CC12CC(O1)C2(N)C#N,2.46843,1.492,1.44521,2.6119,73.24,-0.256,0.0161,0.2722,1014.3222,0.135031,-417.952552,-417.944127,-417.943182,-417.985066,32.54,-1655.0141994151,-1664.836597792,-1674.318886291,-1538.9168767981 -gdb_68269,CC12CC(O1)C2(O)C#C,2.51637,1.46603,1.43455,2.7273,75.08,-0.2373,0.0259,0.2632,1026.2079,0.132112,-421.720947,-421.712007,-421.711063,-421.754016,34.125,-1670.5550873091,-1680.0549460601,-1689.5378620681,-1555.166222353 -gdb_68270,CC12CC(O1)C2(O)C#N,2.49012,1.49969,1.45302,3.5248,69.46,-0.277,0.0125,0.2896,995.6991,0.122459,-437.832886,-437.824731,-437.823787,-437.865257,31.338,-1592.193645916,-1601.296918979,-1610.186838982,-1482.744153645 -gdb_68271,CC12CN(C1)C2(C)C#C,2.32141,1.51081,1.43061,1.9665,85.86,-0.2264,0.0311,0.2576,1079.1654,0.169061,-365.903202,-365.894111,-365.893167,-365.936348,35.456,-1908.984034458,-1921.0554250911,-1932.317329114,-1773.790985462 -gdb_68272,CC12CN(C1)C2(C)C#N,2.31889,1.52936,1.44785,4.3872,80.23,-0.2475,0.0114,0.2589,1052.0416,0.158732,-382.010909,-382.002152,-382.001208,-382.043909,33.414,-1827.9669749771,-1839.3587733631,-1850.027681381,-1699.059683634 -gdb_68273,NC1(C#N)C2CC1(O)C2,2.41691,1.5208,1.44123,3.9206,73.24,-0.2648,0.0266,0.2913,1007.2969,0.13648,-417.963199,-417.954936,-417.953992,-417.995544,32.222,-1661.695287738,-1671.619342573,-1681.102258581,-1545.4919161 -gdb_68274,NC12CC(C1)C2(N)C#N,2.39935,1.50963,1.47501,3.2233,76.82,-0.2509,0.029,0.2798,1019.075,0.149052,-398.08354,-398.075071,-398.074126,-398.116072,33.142,-1724.9394098121,-1735.622750537,-1745.698035041,-1602.115818224 -gdb_68275,NC12CC(C1)C2(O)C#N,2.42599,1.52003,1.47155,4.1688,73.28,-0.248,0.0204,0.2683,1002.685,0.136095,-417.961839,-417.953486,-417.952542,-417.994254,32.483,-1660.841875498,-1670.7094545231,-1680.192370531,-1544.68242949 -gdb_68276,OC12CC(C1)C2(O)C#C,2.46347,1.49994,1.44484,1.5621,74.98,-0.2444,0.0338,0.2782,1013.1051,0.133862,-421.736666,-421.728167,-421.727223,-421.769089,33.627,-1680.4189012801,-1690.1954915,-1699.678407508,-1564.6246655101 -gdb_68277,OC12CC(C1)C2(O)C#N,2.45949,1.51872,1.46057,3.7749,69.61,-0.2747,0.015,0.2897,986.2985,0.12362,-437.843048,-437.834961,-437.834017,-437.875214,31.483,-1598.5703923741,-1607.7163360491,-1616.606256052,-1488.9922607581 -gdb_68278,CC1(C=O)C2CC1(O)C2,2.32015,1.51143,1.42525,2.8893,75.94,-0.241,-0.0211,0.2199,1047.7608,0.157291,-422.981521,-422.972613,-422.971669,-423.014926,33.769,-1833.7249975611,-1845.0220420881,-1855.690950106,-1705.176013857 -gdb_68279,CC1(C=O)N2CC1(O)C2,2.25307,1.68304,1.48901,0.9429,72.17,-0.2545,-0.0396,0.2149,995.7445,0.145767,-439.010966,-439.002298,-439.001353,-439.044195,32.735,-1703.597828722,-1714.156295156,-1724.23157966,-1581.3157774011 -gdb_68280,CC12CC(C1)C2(C)C=O,2.26721,1.4819,1.40901,2.7133,83.43,-0.2415,-0.0218,0.2197,1098.6749,0.18081,-387.054091,-387.044921,-387.043977,-387.0877,34.95,-2015.5965585401,-2028.5069287061,-2040.361828734,-1874.0606485721 -gdb_68281,CC12CC(C1)C2(O)C=O,2.17262,1.65006,1.47432,3.0184,76.1,-0.2467,-0.031,0.2157,1028.5661,0.156929,-422.98375,-422.974687,-422.973743,-423.017493,33.961,-1835.1237151221,-1846.3234957541,-1856.9924037721,-1706.7868294601 -gdb_68282,CC12CC(N1)C2(O)C=O,2.25169,1.61048,1.47653,2.4131,72.82,-0.2517,-0.0371,0.2146,1012.3625,0.146247,-439.026584,-439.018117,-439.017173,-439.059767,32.381,-1713.3982642841,-1724.0828600271,-1734.1587720401,-1591.0873475491 -gdb_68283,CC12CC(O1)C2(C)C=O,2.37499,1.50102,1.38776,1.8689,76.38,-0.2397,-0.0324,0.2074,1061.4998,0.156093,-422.973456,-422.964467,-422.963522,-423.006814,33.98,-1828.6641374761,-1839.910353774,-1850.5786342831,-1700.0856608491 -gdb_68284,CC12CC(O1)C2(O)C=O,2.31191,1.58838,1.46202,1.0823,68.99,-0.2522,-0.0443,0.2079,1000.8931,0.132965,-458.90574,-458.897222,-458.896278,-458.939116,32.178,-1649.8385051831,-1659.602545223,-1669.085461231,-1534.386261818 -gdb_68285,CC12CN(C1)C2(C)C=O,2.29316,1.50035,1.43689,3.867,79.94,-0.2334,-0.0289,0.2045,1074.0672,0.169185,-403.076406,-403.067383,-403.066439,-403.109915,34.132,-1880.9952505311,-1893.1086842671,-1904.37058829,-1745.77396363 -gdb_68286,OC12CC(C1)C2(O)C=O,2.34794,1.54167,1.45196,2.7104,69.19,-0.2447,-0.036,0.2087,1001.4521,0.134024,-458.912114,-458.903712,-458.902768,-458.944872,32.343,-1653.8382475491,-1663.6750786331,-1673.157994641,-1537.998203622 -gdb_68287,CC12CC(C1)C21CCC1,2.68568,1.4258,1.32968,0.1946,89.99,-0.2703,0.0884,0.3587,1135.5175,0.206622,-351.104051,-351.095658,-351.094714,-351.136662,33.998,-2183.2801410291,-2198.4558186851,-2211.496710723,-2028.0030389791 -gdb_68288,CC12CC(C1)C21CCO1,2.70227,1.51923,1.3929,1.5124,82.81,-0.2324,0.0896,0.3221,1069.6154,0.182893,-387.033917,-387.02573,-387.024786,-387.066453,32.366,-2002.937191974,-2016.4644034871,-2028.319303515,-1860.7279648491 -gdb_68289,CC12CC(C1)C21COC1,2.71192,1.45268,1.33591,1.9542,82.35,-0.241,0.0762,0.3172,1087.0728,0.18271,-387.022663,-387.014432,-387.013488,-387.05537,32.244,-1995.8752056881,-2009.3748068051,-2021.229706833,-1853.7732826021 -gdb_68290,CC12CC(O1)C21CCC1,2.82918,1.40878,1.32779,1.8188,82.67,-0.2265,0.0841,0.3106,1104.0273,0.181839,-387.019722,-387.011349,-387.010404,-387.05248,33.106,-1994.0297017191,-2007.4401965581,-2019.294469077,-1851.959781592 -gdb_68291,CC12CC(O1)C21CCO1,2.8403,1.49235,1.38648,1.1459,75.65,-0.2377,0.0764,0.3141,1040.7785,0.15825,-422.94845,-422.940347,-422.939403,-422.980989,31.367,-1812.9726474221,-1824.774836694,-1835.4437447121,-1683.8802409241 -gdb_68292,CC12CC(O1)C21COC1,2.85177,1.43208,1.33121,1.9006,75.15,-0.2385,0.0772,0.3156,1056.8464,0.158085,-422.936936,-422.928782,-422.927838,-422.969687,31.272,-1805.7475087961,-1817.517695109,-1828.1866031271,-1676.7881342061 -gdb_68293,CC12CN(C1)C21COC1,2.75021,1.47922,1.3491,2.7038,78.63,-0.2351,0.0697,0.3048,1062.833,0.171055,-403.049452,-403.041366,-403.040422,-403.081956,31.509,-1864.081372945,-1876.782782614,-1888.044686637,-1728.229439499 -gdb_68294,OC12CC(C1)C21CCC1,2.75674,1.4418,1.35445,1.1558,82.61,-0.2559,0.0796,0.3355,1084.747,0.183078,-387.031935,-387.023792,-387.022847,-387.064391,32.851,-2001.693469136,-2015.2482910451,-2027.102563564,-1859.4340412911 -gdb_68295,OC12CC(C1)C21CCO1,2.78598,1.53252,1.41765,1.7743,75.51,-0.234,0.0776,0.3116,1020.8915,0.159463,-422.960119,-422.952245,-422.951301,-422.99237,31.132,-1820.2950499431,-1832.2409387761,-1842.909846794,-1691.021920853 -gdb_68296,OC12CC(C1)C21COC1,2.80575,1.46171,1.35866,3.1678,75.08,-0.24,0.0717,0.3116,1038.4069,0.159378,-422.949722,-422.941842,-422.940898,-422.982003,30.984,-1813.7708388701,-1825.7129626491,-1836.381870667,-1684.5165350501 -gdb_68297,OC12CN(C1)C21CCC1,2.71539,1.52414,1.39599,1.5254,79.17,-0.2404,0.0704,0.3108,1044.924,0.171548,-403.062643,-403.054659,-403.053714,-403.094915,32.012,-1872.358844164,-1885.124259751,-1896.385536265,-1736.3613286301 -gdb_68298,OC12CN(C1)C21COC1,2.84083,1.48828,1.37173,3.3336,71.72,-0.2468,0.0633,0.3101,1013.7615,0.147617,-438.978801,-438.971031,-438.970087,-439.010966,30.258,-1683.414001737,-1694.5359712531,-1704.611883266,-1560.46428084 -gdb_68299,CC12CC(C1)C2C1CC1,3.02372,1.20529,1.09193,0.2896,90.11,-0.2651,0.0926,0.3577,1258.7617,0.206618,-351.095289,-351.086705,-351.085761,-351.128551,34.257,-2177.781907171,-2192.8377306081,-2205.878622646,-2022.9133134801 -gdb_68300,CC12CC(C1)C2C1CO1,3.08896,1.2586,1.12804,1.5989,83.25,-0.2608,0.0875,0.3483,1190.0733,0.182723,-387.018754,-387.010426,-387.009482,-387.051972,32.464,-1993.4222730071,-2006.8610057511,-2018.715905779,-1851.6410070201 -gdb_68301,CC12CC(C1)C2N1CC1,2.92561,1.31219,1.09488,0.9964,88.01,-0.232,0.0974,0.3294,1215.824,0.194703,-367.135973,-367.127575,-367.12663,-367.168943,33.303,-2054.707311983,-2068.9906718411,-2081.437940365,-1906.0328596311 -gdb_68302,CC12CC(O1)C2C1CC1,3.04727,1.22779,1.04526,1.6659,83.66,-0.231,0.0962,0.3273,1242.9865,0.181861,-387.016369,-387.007857,-387.006913,-387.049571,33.386,-1991.925664042,-2005.2489351301,-2017.103835158,-1850.1343579111 -gdb_68303,CC12CC(O1)C2C1CO1,3.14004,1.22254,1.04628,2.4972,76.23,-0.2375,0.0794,0.3169,1199.6449,0.15789,-422.93784,-422.929568,-422.928624,-422.970943,31.666,-1806.3147769321,-1818.0109171831,-1828.6798252011,-1677.57628551 -gdb_68304,CC12CC(O1)C2N1CC1,3.13992,1.34084,1.20223,1.4792,79.99,-0.2238,0.0886,0.3123,1130.3742,0.170017,-403.048208,-403.039843,-403.038898,-403.081211,32.49,-1863.3007517491,-1875.8270864071,-1887.088362921,-1727.761945294 -gdb_68305,CC12CN(C1)C2C1CN1,3.19237,1.24073,1.11177,2.4586,82.84,-0.2312,0.0715,0.3027,1198.9547,0.184071,-383.162146,-383.153828,-383.152884,-383.195303,32.384,-1922.526933696,-1935.971314021,-1947.826214049,-1780.3471994941 -gdb_68306,CC12CN(C1)C2C1CO1,3.09852,1.31224,1.1524,1.9964,79.65,-0.2278,0.0757,0.3035,1151.9601,0.171325,-403.043537,-403.035377,-403.034433,-403.076458,31.625,-1860.3696572101,-1873.024631213,-1884.286535236,-1724.779395017 -gdb_68307,OC12CC(C1)C2C1CC1,3.1015,1.21511,1.10355,1.1743,82.54,-0.2558,0.0794,0.3353,1207.2627,0.183125,-387.023003,-387.014714,-387.01377,-387.056039,33.075,-1996.0885587481,-2009.5517643431,-2021.406664371,-1854.193086123 -gdb_68308,OC12CC(C1)C2C1CO1,3.18485,1.26521,1.14185,1.3632,75.59,-0.2549,0.0777,0.3326,1138.7769,0.159204,-422.946333,-422.938292,-422.937348,-422.979271,31.292,-1811.6442108691,-1823.4853056991,-1834.154213717,-1682.802180462 -gdb_68309,OC12CC(C1)C2N1CC1,3.14354,1.27438,1.14719,2.0465,79.55,-0.2248,0.0846,0.3094,1154.473,0.17141,-403.059282,-403.051196,-403.050251,-403.092118,32.08,-1870.2497864151,-1882.951196084,-1894.212472598,-1734.6061859571 -gdb_68310,OC12CN(C1)C2C1CC1,3.03873,1.23629,1.05,1.4905,80.36,-0.2379,0.0704,0.3083,1215.6863,0.171628,-403.052631,-403.044449,-403.043505,-403.085705,32.282,-1866.076224056,-1878.717392861,-1889.979296884,-1730.58197074 -gdb_68311,OC12CN(C1)C2C1CN1,3.25923,1.25199,1.12099,2.3823,75.68,-0.2396,0.0609,0.3004,1147.8709,0.160547,-419.091818,-419.083769,-419.082825,-419.125023,31.163,-1742.062247895,-1753.8976951441,-1764.566603162,-1613.027572225 -gdb_68312,OC12CN(C1)C2C1CO1,3.19149,1.31831,1.16772,1.4868,72.4,-0.2459,0.0667,0.3126,1100.6854,0.147817,-438.973098,-438.96523,-438.964286,-439.005742,30.399,-1679.83531791,-1690.895791544,-1700.971703557,-1557.186173824 -gdb_68313,CC12CC(C1)C2CC#C,2.93651,1.20655,1.01374,0.5445,88.69,-0.2571,0.0582,0.3153,1256.6641,0.1816,-349.877597,-349.868656,-349.867712,-349.911317,34.921,-2041.520837857,-2054.5755350931,-2066.430435121,-1900.3106050601 -gdb_68314,CC12CC(C1)C2CC#N,2.95236,1.2125,1.01852,3.8395,83.66,-0.3049,0.0382,0.3432,1227.1355,0.171386,-365.986843,-365.978266,-365.977322,-366.020488,32.798,-1961.4695147271,-1973.8634449861,-1985.125349009,-1826.5895927221 -gdb_68315,CC12CC(C1)N2CC#N,3.40322,1.10381,0.98196,4.9144,81.32,-0.2374,0.0295,0.267,1254.2378,0.15888,-382.011258,-382.002763,-382.001819,-382.044852,32.357,-1828.185975618,-1839.7421813621,-1850.41108938,-1699.6514246211 -gdb_68316,CC12CC(O1)C2CC#C,3.56459,1.05282,0.94043,1.8847,82.01,-0.2366,0.057,0.2936,1301.5235,0.156826,-385.796221,-385.787355,-385.786411,-385.829921,33.959,-1854.1234326241,-1865.447460038,-1876.116368056,-1726.0155877471 -gdb_68317,CC12CC(O1)C2CC#N,3.57366,1.05429,0.94204,4.4384,76.96,-0.2529,0.0367,0.2896,1271.8029,0.146645,-401.905232,-401.896768,-401.895823,-401.9387,31.804,-1773.9246448791,-1784.611750658,-1794.687035162,-1652.048591881 -gdb_68318,CC12CN(C1)C2CC#C,2.93894,1.20846,1.00989,1.6116,84.92,-0.2298,0.0505,0.2803,1243.4744,0.170089,-365.902324,-365.893494,-365.89255,-365.936045,34.095,-1908.433081556,-1920.668252038,-1931.930156061,-1773.600850235 -gdb_68319,CC12CN(C1)C2CC#N,2.95449,1.20825,1.01046,3.0506,79.97,-0.2436,0.0298,0.2734,1217.7652,0.159822,-382.010627,-382.002156,-382.001212,-382.044269,32.005,-1827.790017439,-1839.3612833991,-1850.030191417,-1699.285586874 -gdb_68320,OC12CC(C1)C2CC#C,3.43319,1.04621,0.93682,1.7698,81.67,-0.2552,0.0596,0.3148,1296.6953,0.158208,-385.804909,-385.796284,-385.79534,-385.838412,33.671,-1859.5752308161,-1871.050487899,-1881.719395917,-1731.343766666 -gdb_68321,OC12CC(C1)C2CC#N,3.43819,1.04799,0.93811,4.8434,76.63,-0.2755,0.0396,0.3151,1267.3191,0.148024,-401.914075,-401.905835,-401.904891,-401.947397,31.53,-1779.4737069661,-1790.3013747611,-1800.377286774,-1657.5060376541 -gdb_68322,OC12CN(C1)C2CC#C,3.08823,1.17459,1.0044,1.9401,78.28,-0.2483,0.0526,0.3009,1218.2977,0.146549,-401.830824,-401.822279,-401.821335,-401.86432,32.886,-1727.232955207,-1737.869232757,-1747.94514477,-1605.3744724611 -gdb_68323,OC12CN(C1)C2CC#N,3.11612,1.17013,1.00346,4.6446,73.31,-0.2626,0.032,0.2946,1193.3844,0.13629,-417.938836,-417.93066,-417.929716,-417.972197,30.786,-1646.407285971,-1656.385934089,-1665.868850097,-1530.841463477 -gdb_68324,CC12CC(C1)C2CC=O,2.89588,1.16783,0.99464,2.4475,83.89,-0.2477,-0.0205,0.2272,1269.0461,0.181563,-387.055442,-387.046505,-387.045561,-387.089905,33.668,-2016.4443231991,-2029.5009029621,-2041.35580299,-1875.4443059171 -gdb_68325,CC12CC(C1)C2NC=O,2.91018,1.13299,1.02382,3.6311,82.11,-0.2438,0.0304,0.2743,1261.9562,0.171366,-403.131777,-403.123074,-403.12213,-403.165992,32.959,-1915.7410513701,-1928.055287986,-1939.317192009,-1780.9627858231 -gdb_68326,CC12CC(C1)C2OC=N,3.33176,1.04996,0.93755,3.1555,83.2,-0.2553,0.0248,0.2801,1332.1235,0.170698,-403.102997,-403.094232,-403.093288,-403.137322,32.809,-1897.6813423501,-1909.9566734081,-1921.218577431,-1762.9721027931 -gdb_68327,CC12CC(C1)C2OC=O,3.2755,1.04461,0.9323,3.9463,78.53,-0.2766,0.0091,0.2857,1311.1594,0.158475,-423.006279,-422.997719,-422.996775,-423.040389,31.836,-1849.2608653831,-1860.7762830421,-1871.4451910601,-1721.1542755241 -gdb_68328,CC12CC(C1)N2CC=O,3.11219,1.12809,0.98617,2.9672,80.86,-0.2281,-0.0206,0.2076,1262.9738,0.168976,-403.083755,-403.074863,-403.073919,-403.118022,33.355,-1885.606814172,-1897.8024515871,-1909.06435561,-1750.8611790931 -gdb_68329,CC12CC(O1)C2CC=O,3.48656,0.97114,0.87487,2.9241,77.46,-0.2454,-0.0203,0.2251,1362.2504,0.156791,-422.973733,-422.964884,-422.96394,-423.008022,32.713,-1828.8379574691,-1840.172025027,-1850.840933045,-1700.843691721 -gdb_68330,CC12CC(O1)C2NC=O,3.13311,1.11306,1.02391,2.3881,75,-0.2489,0.0263,0.2752,1228.9368,0.146836,-439.051452,-439.042982,-439.042038,-439.08503,31.73,-1729.0031580961,-1739.685871312,-1749.761783325,-1606.9401074161 -gdb_68331,CC12CC(O1)C2OC=N,3.20791,1.2202,1.09281,3.6614,75.1,-0.2441,0.0321,0.2763,1170.589,0.146113,-439.013313,-439.004766,-439.003822,-439.046948,31.838,-1705.0705923451,-1715.7049873681,-1725.7808993811,-1583.043309678 -gdb_68332,CC12CC(O1)C2OC=O,3.27164,1.20645,1.07837,4.8731,70.27,-0.257,0.0137,0.2707,1154.603,0.133849,-458.916695,-458.908345,-458.907401,-458.949986,30.849,-1656.7128662781,-1666.58232783,-1676.065243838,-1541.2072846481 -gdb_68333,CC12CN(C1)C2CC=O,2.9203,1.14212,0.96934,1.7317,80.28,-0.2349,-0.0272,0.2078,1274.4905,0.169971,-403.079783,-403.070914,-403.06997,-403.114649,32.874,-1883.1143484241,-1895.3244185461,-1906.586322569,-1748.744591236 -gdb_68334,OC12CC(C1)C2CC=O,3.17239,1.07,0.9389,4.1899,76.9,-0.2413,-0.0146,0.2267,1285.4093,0.158173,-422.983036,-422.97441,-422.973466,-423.017123,32.481,-1834.6756736961,-1846.1496757611,-1856.818583779,-1706.5546511301 -gdb_68335,OC12CC(C1)C2NC=O,3.29015,1.17851,1.02456,3.9061,73.37,-0.2487,0.0295,0.2782,1187.4273,0.147858,-439.058731,-439.050372,-439.049428,-439.09252,31.615,-1733.5707961071,-1744.3231628221,-1754.399074835,-1611.640149826 -gdb_68336,OC12CC(C1)C2OC=N,3.49306,1.04402,0.94086,2.3906,75.42,-0.258,0.0196,0.2776,1285.0856,0.147319,-439.030096,-439.02172,-439.020776,-439.063898,31.508,-1715.6020758921,-1726.3437749541,-1736.419686967,-1593.6795872281 -gdb_68337,OC12CC(C1)C2OC=O,3.46461,1.03163,0.93169,2.7177,70.85,-0.2707,0.0031,0.2737,1269.5411,0.135034,-458.93299,-458.924766,-458.923821,-458.966908,30.56,-1666.9381254331,-1676.886653119,-1686.368941618,-1551.8259919461 -gdb_68338,OC12CN(C1)C2CC=O,3.11238,1.09828,0.95431,3.0219,73.41,-0.2505,-0.023,0.2274,1255.7388,0.146391,-439.009077,-439.000518,-438.999573,-439.043283,31.707,-1702.412464221,-1713.0393291361,-1723.11461364,-1580.743489193 -gdb_68339,CC12CC(C1)C=C2C#C,2.87856,1.50245,1.17024,0.7507,90.82,-0.2132,-0.0224,0.1908,1102.0713,0.158954,-348.703793,-348.695647,-348.694703,-348.735998,32.842,-1932.7998835351,-1944.5763449381,-1955.245252956,-1804.0099363751 -gdb_68340,CC12CC(C1)C=C2C#N,2.86872,1.51208,1.17453,4.5311,84.01,-0.2461,-0.047,0.1991,1076.6991,0.148931,-364.809715,-364.80197,-364.801025,-364.841754,30.554,-1850.662720489,-1861.8016327481,-1871.876917252,-1728.1459808021 -gdb_68341,CC12CC(N1)C=C2C#N,2.93554,1.52008,1.18376,4.851,80.2,-0.2467,-0.0522,0.1945,1054.0868,0.137332,-380.842952,-380.835317,-380.834373,-380.874925,29.877,-1722.9150657781,-1733.233823774,-1742.716739782,-1606.7342844641 -gdb_68342,CC12CC(O1)C=C2C#C,2.99099,1.51263,1.18268,1.5397,82.99,-0.2248,-0.0345,0.1903,1061.9228,0.134527,-384.62302,-384.615024,-384.61408,-384.655192,31.623,-1745.780866229,-1755.8737209851,-1765.356636993,-1630.085149372 -gdb_68343,CC12CC(O1)C=C2C#N,2.98304,1.51997,1.18603,3.9552,76.35,-0.2571,-0.06,0.1971,1037.3636,0.124426,-400.727404,-400.719805,-400.718861,-400.759399,29.365,-1662.678594341,-1672.131389917,-1681.02130992,-1553.249182358 -gdb_68344,OC12CC(C1)C=C2C#C,3.02351,1.52624,1.2015,1.1651,83.9,-0.2225,-0.0324,0.1901,1045.6907,0.135237,-384.631364,-384.623407,-384.622462,-384.663579,31.656,-1751.0168013251,-1761.1341289321,-1770.616417431,-1635.3480673551 -gdb_68345,OC12CC(C1)C=C2C#N,2.98118,1.52708,1.19706,4.1138,77.02,-0.2527,-0.0543,0.1985,1027.4301,0.125283,-400.735269,-400.727784,-400.72684,-400.767114,29.383,-1667.6139526261,-1677.1382842281,-1686.028204231,-1558.0904142931 -gdb_68346,CC12CC(C1)C=C2C=O,2.81023,1.54222,1.18193,3.371,83.84,-0.2441,-0.0574,0.1867,1083.6244,0.159514,-385.881773,-385.873818,-385.872874,-385.914103,31.26,-1907.8080825921,-1919.7037707051,-1930.372678723,-1778.8405503851 -gdb_68347,CC12CC(O1)C=C2C=O,2.89774,1.56436,1.20095,3.0834,75.81,-0.2501,-0.0695,0.1806,1040.1362,0.135055,-421.799554,-421.791716,-421.790772,-421.831863,30.091,-1719.8816872721,-1730.073060941,-1739.555976949,-1604.015915476 -gdb_68348,OC12CC(C1)C=C2C=O,2.98252,1.58973,1.23323,3.7622,76.94,-0.2457,-0.0736,0.1722,1016.6059,0.13652,-421.813329,-421.806009,-421.805065,-421.844996,29.404,-1728.5256237471,-1739.0420470781,-1748.524963086,-1612.256991173 -gdb_68349,CC12CC(C1)C=CC2=O,2.42274,2.01458,1.33525,3.3741,80.7,-0.2358,-0.0484,0.1874,994.9425,0.160819,-385.916696,-385.909111,-385.908166,-385.948253,30.766,-1929.7225793991,-1941.8504458421,-1952.518726351,-1800.2699827351 -gdb_68350,CC12CC(O1)C=CC2=O,2.44796,2.1072,1.37036,3.2318,73.26,-0.2302,-0.06,0.1703,949.135,0.136295,-421.835425,-421.827942,-421.826998,-421.867044,29.575,-1742.3910626111,-1752.805201975,-1762.288117983,-1626.0923096051 -gdb_68351,OC12CC(C1)C=CC2=O,2.51955,2.04521,1.36871,3.4352,73.97,-0.2574,-0.0614,0.1961,940.0336,0.13792,-421.850509,-421.843588,-421.842644,-421.881395,28.78,-1751.8564083671,-1762.6232077891,-1772.106123797,-1635.0976912641 -gdb_68352,CC12CC(C1)C=CC=C2,2.79381,1.70882,1.27766,0.5031,89.26,-0.2066,-0.0261,0.1806,1061.5511,0.185161,-349.960897,-349.953257,-349.952313,-349.99225,32.058,-2093.792337557,-2107.6634240021,-2119.51832403,-1951.0967909571 -gdb_68353,CC12CC(O1)C=CC=C2,2.90589,1.77354,1.32585,1.5324,82.03,-0.2197,-0.0432,0.1764,1007.4912,0.160753,-385.885486,-385.878038,-385.877094,-385.916728,30.735,-1910.1380235091,-1922.3518586851,-1933.020766703,-1780.48776151 -gdb_68354,OC12CC(C1)C=CC=C2,2.82447,1.73686,1.29268,1.0894,81.74,-0.2111,-0.0316,0.1796,1009.7319,0.161468,-385.888482,-385.881105,-385.880161,-385.91962,30.938,-1912.0180404731,-1924.2764287881,-1934.945336806,-1782.3025175381 -gdb_68355,CC12CC(C1)C=CCC2,2.62078,1.64155,1.23772,0.2913,89.94,-0.2291,0.0235,0.2526,1118.0133,0.208304,-351.160324,-351.152208,-351.151264,-351.192204,33.798,-2218.591954986,-2233.9414526351,-2246.982344673,-2062.8561438571 -gdb_68356,CC12CC(C1)C=CCO2,2.69588,1.74253,1.30077,1.0645,83.25,-0.2336,0.0157,0.2493,1051.2756,0.18371,-387.080542,-387.072605,-387.071661,-387.112294,32.627,-2032.194799099,-2045.8788878621,-2057.73378789,-1889.4936049181 -gdb_68357,CC12CC(C1)N=COC2,2.77214,1.72255,1.29719,2.5344,79.2,-0.2393,0.0292,0.2685,1030.5541,0.172818,-403.148182,-403.14024,-403.139295,-403.180537,31.314,-1926.0353365151,-1938.8271074801,-1950.088383994,-1790.0899042281 -gdb_68358,CC12CC(O1)C=CCC2,2.74772,1.68867,1.27943,1.7391,82.62,-0.2313,0.0083,0.2395,1064.4785,0.184088,-387.090473,-387.082539,-387.081595,-387.122271,32.449,-2038.426590978,-2052.1125622681,-2063.967462296,-1895.7542622111 -gdb_68359,OC12CC(C1)C=CCC2,2.64972,1.66748,1.25066,1.3691,82.65,-0.2333,0.0198,0.2531,1066.0798,0.184617,-387.089351,-387.081452,-387.080508,-387.121084,32.725,-2037.7225258801,-2051.430459985,-2063.285360013,-1895.0094090281 -gdb_68360,OC12CC(C1)N=COC2,2.79316,1.75353,1.31211,2.1574,72.03,-0.2445,0.0241,0.2686,979.505,0.149187,-439.074705,-439.067069,-439.066125,-439.106668,30.16,-1743.594624873,-1754.8006805951,-1764.876592608,-1620.5181471581 -gdb_68361,CC12CC(C1)CC(=N)O2,2.68876,1.66953,1.24448,3.348,80.26,-0.2463,0.0289,0.2752,1066.9527,0.172304,-403.167604,-403.159736,-403.158792,-403.19974,31.854,-1938.2228163131,-1951.0610229441,-1962.322926967,-1802.1399595551 -gdb_68362,CC12CC(C1)CC(=O)C2,2.74236,1.50652,1.1697,2.8733,81.8,-0.2339,-0.0141,0.2197,1122.256,0.183218,-387.12279,-387.114634,-387.11369,-387.155524,32.788,-2058.7057993311,-2072.2524636231,-2084.107363651,-1916.6208189881 -gdb_68363,CC12CC(C1)CC(=O)N2,2.72104,1.59564,1.20813,3.9914,79.11,-0.2347,0.0334,0.2681,1082.2189,0.172691,-403.192246,-403.184274,-403.18333,-403.224402,32.257,-1953.6858930911,-1966.4588387861,-1977.720742809,-1817.6155865131 -gdb_68364,CC12CC(C1)CC(=O)O2,2.7092,1.66669,1.247,4.4019,75.21,-0.2572,0.0139,0.2711,1047.3417,0.160144,-423.070084,-423.062417,-423.061473,-423.101899,30.906,-1889.2990771281,-1901.3748603241,-1912.043768342,-1759.7523541141 -gdb_68365,CC12CC(C1)NC(=O)C2,2.89325,1.50807,1.18724,3.8545,78.86,-0.2354,0.033,0.2684,1093.4239,0.172648,-403.190664,-403.182661,-403.181717,-403.222894,32.284,-1952.6931738531,-1965.4466667691,-1976.708570792,-1816.6693029411 -gdb_68366,CC12CC(C1)NC(=O)N2,2.85609,1.61248,1.2376,4.2771,75.23,-0.2329,0.0557,0.2886,1047.5804,0.161528,-419.248984,-419.241151,-419.240207,-419.280695,31.932,-1840.6853273891,-1852.6563165821,-1863.3252246,-1710.713153273 -gdb_68367,CC12CC(C1)NC(=O)O2,2.8478,1.67437,1.26948,5.1042,71.81,-0.2477,0.053,0.3006,1017.3921,0.148756,-439.128285,-439.120563,-439.119619,-439.160209,30.746,-1777.2165570931,-1788.3686470411,-1798.444559054,-1654.1156065271 -gdb_68368,CC12CC(C1)OC(=N)C2,2.93802,1.52925,1.20892,3.3146,80.11,-0.2474,0.0281,0.2755,1086.2345,0.172363,-403.164464,-403.156599,-403.155655,-403.196635,31.792,-1936.2524380531,-1949.0925272111,-1960.354431234,-1800.1915441101 -gdb_68369,CC12CC(C1)OC(=N)O2,2.89052,1.6908,1.28804,4.6859,73.4,-0.2399,0.0536,0.2936,1013.396,0.14838,-439.095454,-439.087927,-439.086983,-439.127204,30.272,-1756.6148091141,-1767.889263317,-1777.96517533,-1633.4046719821 -gdb_68370,CC12CC(C1)OC(=O)C2,2.95322,1.52699,1.20988,4.5316,74.91,-0.2587,0.0128,0.2714,1066.3821,0.160195,-423.066792,-423.059123,-423.058179,-423.098632,30.852,-1887.2333175001,-1899.3078456781,-1909.976753696,-1757.7022822111 -gdb_68371,CC12CC(C1)OC(=O)N2,2.92102,1.62249,1.25266,5.3959,71.75,-0.2479,0.0541,0.302,1025.7837,0.148775,-439.126733,-439.118984,-439.11804,-439.158813,30.707,-1776.2426631251,-1787.3778103301,-1797.4537223431,-1653.2396039631 -gdb_68372,CC12CC(C1)OC(=O)O2,2.9064,1.69129,1.29107,5.6358,68.22,-0.2811,0.0405,0.3216,993.3101,0.136483,-459.004239,-458.996942,-458.995998,-459.035717,29.103,-1711.6475141741,-1722.177742703,-1731.6606587111,-1595.004258727 -gdb_68373,CC12CC(CC(=O)C1)O2,2.91207,1.53064,1.20894,2.5149,74.7,-0.2406,-0.0175,0.2232,1067.9612,0.159272,-423.051222,-423.043319,-423.042375,-423.083529,31.367,-1877.4630023701,-1889.3906934421,-1900.05960146,-1748.2250137841 -gdb_68374,CC12CN(C1)CC(=N)O2,2.7449,1.70612,1.2629,3.0742,76.61,-0.2264,0.0231,0.2495,1037.1868,0.160722,-419.192963,-419.185253,-419.184308,-419.224901,30.989,-1805.5316457001,-1817.5798185001,-1828.248099009,-1675.701916127 -gdb_68375,CC12CN(C1)CC(=O)C2,2.81318,1.53839,1.18932,2.6762,78.17,-0.2082,-0.02,0.1882,1090.4244,0.171598,-403.148909,-403.140919,-403.139975,-403.181256,31.949,-1926.491535558,-1939.2531860911,-1950.515090114,-1790.5410831991 -gdb_68376,CC12CN(C1)CC(=O)N2,2.78067,1.6305,1.22665,3.9451,75.3,-0.2134,0.0273,0.2407,1051.7673,0.160961,-419.217034,-419.209153,-419.208209,-419.249135,31.507,-1820.6364148391,-1832.5772836001,-1843.246191618,-1690.9089692331 -gdb_68377,CC12CN(C1)CC(=O)O2,2.76451,1.70326,1.26524,3.6485,71.46,-0.2266,0.0072,0.2339,1017.8069,0.148535,-439.094988,-439.087468,-439.086524,-439.126658,30.06,-1756.3223899201,-1767.6012366861,-1777.677148699,-1633.0620520681 -gdb_68378,OC12CC(C1)CC(=O)C2,2.7928,1.51936,1.18052,1.9584,74.48,-0.2407,-0.0199,0.2208,1070.3426,0.159732,-423.050143,-423.042297,-423.041353,-423.082521,31.59,-1876.7859201591,-1888.7493792441,-1899.418287262,-1747.592484712 -gdb_68379,OC12CC(C1)NC(=O)C2,2.94994,1.52165,1.19905,2.9289,71.58,-0.2407,0.0272,0.2679,1041.1742,0.149139,-439.117842,-439.11015,-439.109205,-439.149756,31.073,-1770.663480606,-1781.834395824,-1791.909680328,-1647.5562549501 -gdb_68380,OC12CC(C1)OC(=N)C2,2.99254,1.54474,1.2215,2.3382,72.8,-0.2529,0.0223,0.2751,1033.7474,0.148852,-439.09127,-439.083716,-439.082772,-439.123139,30.575,-1753.9893114581,-1765.246822918,-1775.322734931,-1630.853847897 -gdb_68381,OC12CC(C1)OC(=O)C2,3.01059,1.54104,1.2221,3.5496,67.71,-0.264,0.0068,0.2708,1014.2312,0.136677,-458.993286,-458.985928,-458.984983,-459.024846,29.632,-1704.7744080971,-1715.2663585771,-1724.7486470761,-1588.1826083881 -gdb_68382,OC12CN(C1)CC(=O)C2,2.85755,1.55328,1.20053,1.7669,71.14,-0.2174,-0.0262,0.1911,1038.8303,0.148046,-439.076034,-439.068321,-439.067377,-439.108141,30.775,-1744.428584334,-1755.5863218631,-1765.662233876,-1621.442467915 -gdb_68383,CC12CC(C1)CC1CC21,2.41725,1.88738,1.38113,0.1241,88.05,-0.2519,0.0861,0.338,1052.4204,0.208799,-351.149227,-351.141579,-351.140635,-351.180519,32.865,-2211.628487613,-2227.2716594741,-2240.312551512,-2055.5237011921 -gdb_68384,CC12CC(C1)CC1OC21,2.52421,1.9062,1.41379,1.7258,80.79,-0.2593,0.0879,0.3472,1004.6716,0.184613,-387.079173,-387.071739,-387.070794,-387.110367,31.298,-2031.3357392781,-2045.3354650681,-2057.189737587,-1888.2843950751 -gdb_68385,CC12CC(C1)CN1CC21,2.5022,1.90221,1.40891,1.398,84.82,-0.2153,0.0873,0.3026,1022.3142,0.196918,-367.183467,-367.175932,-367.174988,-367.214697,32.006,-2084.5102244291,-2099.3351245541,-2111.783020587,-1934.7439064171 -gdb_68386,CC12CC(C1)OC1CC21,2.53937,1.91147,1.41993,1.4327,81,-0.2288,0.0873,0.3161,1001.1525,0.18428,-387.064441,-387.057003,-387.056058,-387.095589,31.653,-2022.09127669,-2036.0884924441,-2047.942764963,-1879.0110670731 -gdb_68387,CC12CC(CC3CC13)O2,2.52419,1.91836,1.42387,1.4701,80.61,-0.2351,0.085,0.3201,1004.073,0.184694,-387.07612,-387.068659,-387.067715,-387.107333,31.529,-2029.4199543011,-2043.4027373481,-2055.257637376,-1886.3805327691 -gdb_68388,CC12CC(CC3NC13)O2,2.59412,1.93142,1.44637,1.3528,77.37,-0.2339,0.0728,0.3068,976.9773,0.173316,-403.120929,-403.113619,-403.112674,-403.152042,30.665,-1908.9338337381,-1922.1221903911,-1933.383466905,-1772.2090352731 -gdb_68389,CC12CC(CC3OC13)O2,2.63551,1.93755,1.45994,0.3607,73.39,-0.2421,0.0711,0.3132,956.2993,0.160467,-423.004738,-422.99751,-422.996565,-423.035821,29.947,-1848.293874014,-1860.6451336611,-1871.31341417,-1718.2878144121 -gdb_68390,CC12CC(CN3CC13)O2,2.6186,1.93091,1.45183,2.3221,77.55,-0.219,0.0832,0.3022,974.8485,0.172664,-403.108492,-403.101124,-403.10018,-403.139661,30.733,-1901.1295043051,-1914.2814654361,-1925.543369459,-1764.4398463441 -gdb_68391,OC12CC(C1)CC1CC21,2.44164,1.92811,1.40122,1.372,80.61,-0.2465,0.0772,0.3238,1001.5067,0.185212,-387.07708,-387.069739,-387.068795,-387.108096,31.687,-2030.0223629411,-2044.0804470681,-2055.935347096,-1886.859322136 -gdb_68392,OC12CC(C1)CC1NC21,2.5101,1.94057,1.42224,1.3472,77.31,-0.2383,0.0761,0.3144,974.5401,0.173872,-403.122127,-403.114933,-403.113989,-403.15305,30.823,-1909.68558952,-1922.9467372171,-1934.20864124,-1772.8415643451 -gdb_68393,OC12CC(C1)CC1OC21,2.55188,1.94736,1.43604,2.6374,73.32,-0.2562,0.0733,0.3294,953.5975,0.161051,-423.006445,-422.999339,-422.998394,-423.037337,30.083,-1849.3650318771,-1861.7928476221,-1872.461128131,-1719.2391180561 -gdb_68394,OC12CC(C1)CN1CC21,2.52899,1.94313,1.4301,2.2771,77.45,-0.2196,0.0717,0.2913,971.5901,0.173172,-403.110596,-403.103332,-403.102388,-403.14158,30.914,-1902.4497832411,-1915.6670053081,-1926.928909331,-1765.6440361151 -gdb_68395,OC12CC(C1)OC1CC21,2.56523,1.95387,1.44165,1.3973,73.67,-0.233,0.0735,0.3066,950.1604,0.160728,-422.991556,-422.984439,-422.983495,-423.022416,30.437,-1840.0220503761,-1852.4429635221,-1863.11187154,-1709.8760562671 -gdb_68396,OC12CN(C1)CC1NC21,2.54622,1.99717,1.44566,1.3356,73.76,-0.21,0.0712,0.2811,944.9231,0.162189,-419.148207,-419.141172,-419.140228,-419.179009,29.946,-1777.4468528961,-1789.918594271,-1800.587502289,-1646.904273099 -gdb_68397,OC12CN(C1)CC1OC21,2.58918,2.00332,1.45936,1.7481,69.79,-0.219,0.0662,0.2852,924.3326,0.149333,-439.031899,-439.024951,-439.024007,-439.062669,29.211,-1716.7334746191,-1728.371256533,-1738.447168546,-1592.9083786671 -gdb_68398,CC1(C)CC2CC1(O)C2,2.1542,1.77425,1.51527,1.2842,84.24,-0.2534,0.0725,0.326,1054.1308,0.206378,-388.290939,-388.282169,-388.281225,-388.323196,36.313,-2163.878190258,-2178.8166695121,-2191.85756155,-2008.1229263501 -gdb_68399,CC1(C)CN2CC1(O)C2,2.19401,1.78712,1.5243,0.9875,80.4,-0.223,0.0623,0.2853,1031.0622,0.19483,-404.317509,-404.308856,-404.307911,-404.34973,35.413,-2031.946933044,-2046.0696505981,-2058.516919122,-1882.5464527791 -gdb_68400,CC1(C)OC2CC1(O)C2,2.18444,1.83948,1.56558,2.1338,77.41,-0.2352,0.0678,0.3029,1005.5971,0.181627,-424.212745,-424.203971,-424.203027,-424.24529,35.304,-1978.4775186631,-1991.6357548841,-2003.490654912,-1836.017915447 -gdb_68401,CC1(O)CC2CC1(O)C2,2.19781,1.82494,1.54258,1.9435,77.16,-0.2556,0.0656,0.3212,1004.2379,0.182739,-424.223799,-424.215306,-424.214361,-424.25583,35.084,-1985.4140031491,-1998.7485693991,-2010.602841918,-1842.631860307 -gdb_68402,CC1(O)CN2CC1(O)C2,2.23933,1.83751,1.55056,2.1681,73.43,-0.2264,0.0555,0.2819,981.7578,0.17115,-440.249842,-440.241465,-440.24052,-440.281823,34.21,-1853.152048692,-1865.6702257331,-1876.931502247,-1716.715904367 -gdb_68403,CC12CC(C1)CC2(C)C,2.08159,1.75832,1.47672,0.0767,91.46,-0.2796,0.0787,0.3583,1106.1638,0.229896,-352.362165,-352.353139,-352.352195,-352.394622,37.496,-2344.906379141,-2361.4619490881,-2375.688833136,-2176.1616789331 -gdb_68404,CC12CC(C1)CC2(C)O,2.13095,1.80852,1.50545,1.2291,84.65,-0.2545,0.0719,0.3265,1055.2702,0.206082,-388.294044,-388.28521,-388.284265,-388.326355,36.431,-2165.8266057031,-2180.7249243811,-2193.76518891,-2010.1052272811 -gdb_68405,CC12CC(C1)OC2(C)C,2.1181,1.82085,1.52819,1.5416,84.5,-0.2325,0.0792,0.3116,1056.1613,0.205285,-388.286153,-388.277184,-388.27624,-388.318736,36.443,-2160.8749321841,-2175.688537147,-2188.729429185,-2005.3242362101 -gdb_68406,CC12CC(CC1(C)C)O2,2.14093,1.79255,1.52104,1.5368,84.08,-0.2381,0.0795,0.3176,1058.7159,0.205227,-388.289573,-388.280584,-388.27964,-388.322144,36.445,-2163.0210129641,-2177.8220677471,-2190.862959785,-2007.4627868821 -gdb_68407,CC12CC(CC1(C)O)O2,2.20125,1.83262,1.53537,2.7177,77.31,-0.234,0.069,0.303,1012.9882,0.181305,-424.215731,-424.206886,-424.205942,-424.248226,35.443,-1980.3512605371,-1993.4649436191,-2005.319843647,-1837.8602818711 -gdb_68408,CC12CC(C1)CC21CC1,2.40307,1.80327,1.37678,0.2037,88.93,-0.255,0.0886,0.3436,1066.5441,0.207633,-351.14144,-351.133425,-351.132481,-351.17324,33.758,-2206.74207503,-2222.1549510881,-2235.195843126,-2050.9560631811 -gdb_68409,CC12CC(C1)CC21CO1,2.46852,1.84264,1.39575,1.7383,81.65,-0.2525,0.0935,0.346,1020.9387,0.183658,-387.068848,-387.061046,-387.060101,-387.100579,32.145,-2024.8567088531,-2038.6255113311,-2050.47978385,-1882.1423369831 -gdb_68410,CC12CC(C1)OC21CC1,2.44748,1.87098,1.42269,1.6196,82.05,-0.2204,0.0843,0.3046,1016.7358,0.183012,-387.060481,-387.052621,-387.051677,-387.092182,32.662,-2019.60634105,-2033.3387480061,-2045.193648034,-1876.87314391 -gdb_68411,CC12CC(CC11CC1)O2,2.49234,1.82099,1.40138,1.5244,81.49,-0.2381,0.0866,0.3247,1024.3525,0.183254,-387.064581,-387.056683,-387.055739,-387.096384,32.578,-2022.17912795,-2035.8876895641,-2047.742589592,-1879.5099367281 -gdb_68412,CC12CC(CC11CN1)O2,2.52547,1.84391,1.41035,2.4252,77.94,-0.2368,0.0704,0.3072,999.5834,0.171941,-403.106036,-403.098253,-403.097309,-403.13783,31.704,-1899.5883422011,-1912.4798870971,-1923.74179112,-1763.2908773651 -gdb_68413,CC12CC(CC11CO1)O2,2.56238,1.86186,1.41949,2.9452,74.28,-0.2406,0.0844,0.3251,979.6072,0.15917,-422.989778,-422.982089,-422.981145,-423.021503,30.986,-1838.9063393741,-1850.9683173721,-1861.6372253901,-1709.3031405501 -gdb_68414,OC12CC(C1)CC21CC1,2.50545,1.82131,1.41179,1.4666,81.89,-0.2435,0.0746,0.3181,1014.0604,0.184165,-387.070147,-387.062415,-387.061471,-387.101692,32.542,-2025.6718430441,-2039.484571152,-2051.33947118,-1882.8407545 -gdb_68415,OC12CC(C1)CC21CN1,2.54511,1.84511,1.42465,2.5997,78.14,-0.2326,0.0665,0.2991,987.7082,0.173116,-403.113511,-403.10593,-403.104986,-403.144976,31.575,-1904.2789719761,-1917.2972736901,-1928.559177713,-1767.775056679 -gdb_68416,OC12CC(C1)CC21CO1,2.55778,1.85743,1.42396,2.6734,74.58,-0.2497,0.0718,0.3216,972.8849,0.160071,-422.994181,-422.986643,-422.985699,-423.025689,30.968,-1841.6692615011,-1853.8259933581,-1864.494901376,-1711.929893224 -gdb_68417,OC12CC(C1)OC21CC1,2.54201,1.89142,1.45717,2.3442,75.07,-0.2217,0.0681,0.2898,965.5805,0.159467,-422.986672,-422.979088,-422.978144,-423.018133,31.463,-1836.9572964201,-1849.0851628631,-1859.754070881,-1707.18843522 -gdb_68418,OC12CN(C1)CC21CN1,2.60282,1.855,1.43027,2.4683,74.44,-0.223,0.0551,0.2781,965.4804,0.161614,-419.138906,-419.131477,-419.130533,-419.17027,30.645,-1771.6103916871,-1783.834894516,-1794.503802534,-1641.420471948 -gdb_68419,OC12CN(C1)CC21CO1,2.61294,1.87032,1.43015,2.0172,70.85,-0.2275,0.0594,0.2869,950.3558,0.148566,-439.019336,-439.011952,-439.011007,-439.050737,30.039,-1708.8500790521,-1720.2142670421,-1730.289551546,-1585.4209412791 -gdb_68420,CC12CC(C1)CC2C#C,2.56127,1.58694,1.22765,0.6961,88.01,-0.2533,0.0529,0.3062,1104.0806,0.183143,-349.923098,-349.914771,-349.913827,-349.955419,33.904,-2070.073124866,-2083.513112628,-2095.368012656,-1927.9850069781 -gdb_68421,CC12CC(C1)CC2C#N,2.56099,1.60533,1.23691,4.1098,82.58,-0.3004,0.0339,0.3343,1076.5583,0.172964,-366.032348,-366.024384,-366.02344,-366.064525,31.764,-1990.0243117721,-2002.8029050481,-2014.064809071,-1854.2232065551 -gdb_68422,CC12CC(C1)NC2C#N,2.60751,1.62605,1.25193,4.8569,79,-0.2444,0.0291,0.2735,1051.4035,0.161372,-382.065787,-382.057923,-382.056979,-382.097875,31.239,-1862.403413879,-1874.3555778021,-1885.02448582,-1732.9238343281 -gdb_68423,CC12CC(C1)OC2C#C,2.62118,1.63668,1.26056,1.8808,80.82,-0.2443,0.034,0.2783,1055.0869,0.158827,-385.838158,-385.830055,-385.829111,-385.870329,32.514,-1880.4392775571,-1892.2420943381,-1902.911002356,-1751.3719714191 -gdb_68424,CC12CC(C1)OC2C#N,2.61988,1.65751,1.27286,4.5562,75.43,-0.2673,0.0137,0.2811,1027.2703,0.148515,-401.944801,-401.937041,-401.936097,-401.976825,30.471,-1798.7545485001,-1809.8834206151,-1819.959332628,-1675.9723725061 -gdb_68425,CC12CC(CC1C#C)O2,2.63808,1.59106,1.24409,1.1063,80.49,-0.2412,0.0483,0.2895,1064.1267,0.158852,-385.847448,-385.839258,-385.838314,-385.879776,32.669,-1886.268836167,-1898.0170596651,-1908.685967683,-1757.3000489421 -gdb_68426,CC12CC(CC1C#N)O2,2.63559,1.60873,1.25316,2.7411,75.27,-0.2643,0.0285,0.2928,1037.0722,0.148592,-401.955718,-401.947882,-401.946938,-401.987897,30.571,-1805.6050642531,-1816.6862456841,-1826.762157697,-1682.9201521541 -gdb_68427,CC12CN(C1)CC2C#N,2.60922,1.62003,1.24235,3.5368,79.01,-0.2436,0.0272,0.2707,1053.334,0.161589,-382.058791,-382.050993,-382.050049,-382.090854,30.796,-1858.013360915,-1870.0069404321,-1880.67584845,-1728.518093639 -gdb_68428,NC12CC(C1)NC2C#N,2.65249,1.63566,1.26497,4.2845,75.44,-0.2373,0.0234,0.2607,1023.6015,0.150469,-398.110682,-398.102946,-398.102002,-398.142657,30.847,-1741.97125909,-1753.114563912,-1763.190475925,-1618.798144989 -gdb_68429,NC12CC(C1)OC2C#N,2.66293,1.66648,1.28557,3.7339,71.86,-0.2543,0.0084,0.2626,999.87,0.137633,-417.989139,-417.981524,-417.98058,-418.021016,30.06,-1677.9728711981,-1688.303551865,-1697.786467873,-1561.475825348 -gdb_68430,NC12CN(C1)CC2C#N,2.67443,1.61711,1.25064,4.6122,75.57,-0.2389,0.0278,0.2666,1029.0104,0.150609,-398.102466,-398.094796,-398.093852,-398.134379,30.484,-1736.815645146,-1748.000365562,-1758.076277575,-1613.603625487 -gdb_68431,OC12CC(C1)CC2C#C,2.65115,1.58808,1.24124,1.3571,80.74,-0.2503,0.045,0.2953,1059.6191,0.159258,-385.8482,-385.839928,-385.838984,-385.880761,32.909,-1886.7407229351,-1898.437490695,-1909.106398713,-1757.9181453071 -gdb_68432,OC12CC(C1)CC2C#N,2.64625,1.60607,1.2503,4.5923,75.45,-0.2738,0.0273,0.3012,1032.8666,0.149295,-401.9565,-401.948784,-401.94784,-401.988492,30.629,-1806.0957762911,-1817.2522588021,-1827.328170815,-1683.293520009 -gdb_68433,OC12CC(C1)NC2C#N,2.69551,1.62568,1.26447,5.3752,71.97,-0.2466,0.0206,0.2672,1008.5684,0.137644,-417.988926,-417.981306,-417.980362,-418.020832,30.12,-1677.839211781,-1688.166754903,-1697.649670911,-1561.360363692 -gdb_68434,OC12CC(C1)OC2C#C,2.70485,1.63982,1.27559,1.3942,73.74,-0.2496,0.0255,0.2752,1010.8677,0.13506,-421.761095,-421.753198,-421.752254,-421.793153,31.414,-1695.7483186411,-1705.902669279,-1715.385585287,-1579.725042086 -gdb_68435,OC12CC(C1)OC2C#N,2.70445,1.6587,1.28717,4.7759,68.44,-0.2733,0.006,0.2794,983.8501,0.124793,-437.866969,-437.859476,-437.858532,-437.898769,29.324,-1613.5810351631,-1623.099719184,-1631.9896391871,-1503.7732352531 -gdb_68436,OC12CN(C1)CC2C#C,2.70214,1.60679,1.25285,1.181,77.05,-0.228,0.0473,0.2753,1034.4899,0.148226,-401.874458,-401.866609,-401.865664,-401.906402,31.696,-1754.613682913,-1765.686706727,-1775.761991231,-1631.781306199 -gdb_68437,OC12CN(C1)CC2C#N,2.70656,1.62486,1.26319,4.2359,71.81,-0.2486,0.0271,0.2757,1006.8239,0.137983,-417.982732,-417.975245,-417.974301,-418.014512,29.582,-1673.952421035,-1684.363422854,-1693.846338862,-1557.394506812 -gdb_68438,CC12CC(C1)CC2C=O,2.59993,1.46951,1.15159,2.9446,82.81,-0.2434,-0.0199,0.2235,1137.9877,0.183187,-387.099199,-387.09084,-387.089896,-387.132318,32.71,-2043.9022345121,-2057.3215144771,-2069.176414505,-1902.0588451341 -gdb_68439,CC12CC(C1)CN2C=O,2.67539,1.54088,1.16526,4.4928,80.92,-0.2292,0.0411,0.2703,1107.0604,0.172575,-403.165712,-403.157699,-403.156755,-403.198506,31.552,-1937.0355692851,-1949.7827871111,-1961.044691134,-1801.3656134491 -gdb_68440,CC12CC(C1)OC2C=O,2.50194,1.694,1.30767,3.5512,75.35,-0.2416,-0.0298,0.2118,1032.426,0.158747,-423.014163,-423.006099,-423.005155,-423.046714,31.274,-1854.2081463391,-1866.0348084621,-1876.70371648,-1725.1232699491 -gdb_68441,CC12CC(CC1C=O)O2,2.51739,1.68676,1.31551,1.5534,74.76,-0.2466,-0.027,0.2197,1026.3485,0.158848,-423.023843,-423.015689,-423.014745,-423.056567,31.409,-1860.2824334591,-1872.0526197721,-1882.72152779,-1731.3061161261 -gdb_68442,OC12CC(C1)CC2C=O,2.51678,1.65622,1.28363,3.0037,74.79,-0.2442,-0.0198,0.2244,1033.6951,0.159889,-423.027735,-423.019772,-423.018828,-423.060286,31.303,-1862.7246984871,-1874.614739019,-1885.283647037,-1733.6398220971 -gdb_68443,OC12CC(C1)OC2C=O,2.75125,1.69685,1.3061,1.6188,67.53,-0.2506,-0.0466,0.2039,979.1607,0.135521,-458.94505,-458.937534,-458.93659,-458.977004,29.687,-1674.5058839731,-1684.898688031,-1694.381604039,-1558.16132281 -gdb_68444,OC12CN(C1)CC2C=O,2.53401,1.70319,1.31928,2.8188,71.25,-0.2354,-0.0285,0.2069,1000.1309,0.148477,-439.053269,-439.045477,-439.044533,-439.085611,30.346,-1730.143341949,-1741.251506267,-1751.32741828,-1607.304690145 -gdb_68445,CC12CC(C1)CC=CC2,2.64764,1.6312,1.22944,0.1616,90.44,-0.2343,0.0374,0.2717,1122.7037,0.208046,-351.168158,-351.160041,-351.159097,-351.200015,33.764,-2223.507860492,-2238.8567306321,-2251.89762267,-2067.7576166561 -gdb_68446,CC12CC(C1)CN=CO2,2.79399,1.74313,1.31443,2.2989,79.45,-0.2391,0.0359,0.275,1026.1224,0.172585,-403.156569,-403.148851,-403.147907,-403.188177,31.365,-1931.2982544981,-1944.2305874791,-1955.492491502,-1794.8840729881 -gdb_68447,CC12CC(C1)OC=NC2,2.83114,1.69559,1.29438,2.2207,79,-0.2397,0.034,0.2736,1032.2895,0.172782,-403.153256,-403.145535,-403.144591,-403.184883,31.296,-1929.2193171811,-1942.1497676351,-1953.411671658,-1792.8170583421 -gdb_68448,CC12CC(CC=CC1)O2,2.75975,1.69728,1.27817,1.4594,83.19,-0.2344,0.0317,0.2661,1064.7824,0.183872,-387.0997,-387.091764,-387.09082,-387.131491,32.407,-2044.216616521,-2057.9013327931,-2069.756232821,-1901.5398951911 -gdb_68449,OC12CC(C1)CC=CC2,2.67129,1.65801,1.24202,1.2429,83.07,-0.2397,0.0319,0.2716,1070.6141,0.184439,-387.096949,-387.089096,-387.088152,-387.128588,32.634,-2042.490339262,-2056.2271387811,-2068.082038809,-1899.718236564 -gdb_68450,OC12CC(C1)OC=NC2,2.85442,1.72725,1.30925,1.506,71.76,-0.2418,0.0281,0.2699,980.3314,0.149116,-439.080884,-439.073422,-439.072478,-439.112296,30.16,-1747.4720029841,-1758.7872452721,-1768.863157285,-1624.0497678101 -gdb_68451,CC12CC(C1)CCC2=O,2.33043,1.88666,1.28047,2.8714,81.59,-0.2325,-0.0044,0.228,1058.6162,0.183973,-387.122457,-387.114279,-387.113335,-387.154909,32.615,-2058.4968388341,-2072.0296979281,-2083.884597956,-1916.234900953 -gdb_68452,CC12CC(C1)CNC2=O,2.38168,1.95414,1.30762,3.6601,78.71,-0.2368,0.0372,0.274,1023.4709,0.17349,-403.19294,-403.185009,-403.184065,-403.224954,31.761,-1954.1213843371,-1966.9200579011,-1978.181961924,-1817.9619714811 -gdb_68453,CC12CC(C1)COC2=N,2.36404,1.99353,1.32021,3.1395,80.02,-0.2517,0.0352,0.2869,1019.7617,0.173018,-403.163854,-403.156001,-403.155057,-403.195829,31.503,-1935.8696575631,-1948.7172768291,-1959.979180852,-1799.6857718561 -gdb_68454,CC12CC(C1)COC2=O,2.38457,1.99653,1.32806,4.3202,74.81,-0.258,0.0186,0.2767,999.954,0.160828,-423.065919,-423.058196,-423.057252,-423.097779,30.603,-1886.6855021431,-1898.7261448351,-1909.395052853,-1757.1670170341 -gdb_68455,CC12CC(C1)NCC2=O,2.37306,1.90822,1.29193,2.5623,78.07,-0.2159,-0.0088,0.2072,1031.7698,0.172449,-403.158107,-403.149951,-403.149007,-403.19067,32.187,-1932.26336334,-1944.920847379,-1956.182751402,-1796.4484529251 -gdb_68456,CC12CC(C1)OCC2=O,2.40671,1.92325,1.30162,2.3454,74.78,-0.2433,-0.0153,0.228,1010.3689,0.159401,-423.037491,-423.029404,-423.02846,-423.070118,31.406,-1868.8466762911,-1880.6589057071,-1891.327813725,-1739.809490585 -gdb_68457,CC12CC(CCC1=O)O2,2.35613,1.9701,1.32667,2.593,74.27,-0.2261,-0.0169,0.2092,1007.7233,0.15966,-423.047011,-423.038964,-423.03802,-423.079475,31.35,-1874.8205619711,-1886.6578917471,-1897.3267997651,-1745.6810922981 -gdb_68458,CC12CC(CNC1=O)O2,2.40878,2.04369,1.34356,3.6504,71.45,-0.231,0.0191,0.25,975.9798,0.14916,-439.114941,-439.107174,-439.10623,-439.146892,30.486,-1768.843076997,-1779.9669290401,-1790.042841053,-1645.759069174 -gdb_68459,CC12CC(COC1=N)N2,2.38493,2.03935,1.33844,2.7275,76.59,-0.2384,0.0227,0.261,993.6501,0.161656,-419.20565,-419.197911,-419.196967,-419.23757,30.792,-1813.4928523831,-1825.522827422,-1836.19173544,-1683.6518276481 -gdb_68460,CC12CC(COC1=N)O2,2.39617,2.08501,1.35794,3.0503,72.83,-0.2505,0.0169,0.2674,971.7826,0.148699,-439.086718,-439.079045,-439.078101,-439.118573,30.214,-1751.1328904901,-1762.315728379,-1772.3916403921,-1627.9886418031 -gdb_68461,CC12CC(COC1=O)N2,2.40205,2.04275,1.34559,3.5351,71.33,-0.2373,0.0062,0.2435,974.3802,0.14946,-439.10663,-439.09902,-439.098076,-439.138445,29.893,-1763.6278496981,-1774.850220654,-1784.926132667,-1640.458500651 -gdb_68462,CC12CC(COC1=O)O2,2.41038,2.0885,1.36457,4.0655,67.62,-0.2462,0.0009,0.2471,953.01,0.136451,-458.986905,-458.97934,-458.978395,-459.018718,29.334,-1700.7702731681,-1711.132329285,-1720.6146177841,-1584.337233236 -gdb_68463,OC12CC(C1)CCC2=O,2.41272,1.91265,1.30231,2.9686,74.52,-0.2538,-0.0202,0.2336,1005.8637,0.160804,-423.055173,-423.04751,-423.046566,-423.087301,30.841,-1879.9422904291,-1892.020583661,-1902.689491679,-1750.5919777321 -gdb_68464,OC12CC(C1)CNC2=O,2.46859,1.98238,1.33681,4.1131,71.47,-0.2508,0.0252,0.276,969.1132,0.150631,-439.125944,-439.118687,-439.117743,-439.157233,29.801,-1775.7475585241,-1787.191440157,-1797.26735217,-1652.2481397431 -gdb_68465,OC12CC(C1)COC2=N,2.44799,2.02145,1.34853,3.1671,72.77,-0.2582,0.024,0.2823,965.9251,0.149839,-439.096818,-439.089508,-439.088564,-439.12823,29.826,-1757.4707313901,-1768.8813550461,-1778.957267059,-1634.048496216 -gdb_68466,OC12CC(C1)COC2=O,2.4611,2.02992,1.35661,3.8294,67.64,-0.2694,0.0062,0.2757,946.5899,0.137789,-458.997121,-458.989973,-458.989029,-459.028401,28.832,-1707.1809051121,-1717.8046324821,-1727.2875484901,-1590.413402883 -gdb_68467,OC12CC(C1)NCC2=O,2.45574,1.93884,1.31829,2.5189,71.09,-0.227,-0.0241,0.2029,977.544,0.149315,-439.090023,-439.082423,-439.081479,-439.122113,30.399,-1753.206807735,-1764.4354537811,-1774.511365794,-1630.2100236631 -gdb_68468,OC12CC(C1)OCC2=O,2.48949,1.95492,1.33067,1.4862,67.86,-0.2584,-0.0304,0.228,955.5321,0.136303,-458.968591,-458.96109,-458.960146,-459.000622,29.592,-1689.2780733421,-1699.680290035,-1709.163206043,-1572.9818303721 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-gdb_68553,CC12OC(C=C1)C21CO1,2.45933,1.91922,1.52934,2.8704,72.18,-0.2417,-0.0027,0.239,935.9768,0.134569,-421.754273,-421.74671,-421.745766,-421.785885,30.074,-1691.4674522431,-1701.831390887,-1711.314306895,-1575.1643066741 -gdb_68554,OC12CC(C=C1)C21CC1,2.39105,1.88271,1.5317,1.1911,79.69,-0.2247,0.0115,0.2362,966.1932,0.159194,-385.83452,-385.826814,-385.82587,-385.866027,31.891,-1878.156399815,-1890.208337669,-1900.877245687,-1748.672427701 -gdb_68555,OC12CC(C=C1)C21CN1,2.4263,1.90924,1.54935,2.1121,76.15,-0.2322,0.0093,0.2415,939.2255,0.14813,-401.87862,-401.871068,-401.870124,-401.910041,30.911,-1757.2253753711,-1768.4847693581,-1778.560681371,-1634.0648114501 -gdb_68556,OC12CC(C=C1)C21CO1,2.43424,1.91504,1.5443,2.5063,72.59,-0.2378,0.0063,0.2441,926.1768,0.135321,-421.760283,-421.752816,-421.751872,-421.791678,30.209,-1695.2387813331,-1705.6629608411,-1715.145876849,-1578.799466311 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-gdb_68561,CC12OC(C=C1)C2C#N,2.59842,1.63278,1.37437,2.3983,72.48,-0.257,-0.0239,0.233,984.8202,0.123861,-400.718906,-400.711286,-400.710342,-400.750807,29.628,-1657.3460228591,-1666.785640746,-1675.675560749,-1547.85762503 -gdb_68562,OC12CC(C=C1)C2C#C,2.52181,1.64807,1.37323,1.7473,78.29,-0.2338,0.002,0.2358,1000.9724,0.134851,-384.616448,-384.608517,-384.607573,-384.648416,31.881,-1741.656877081,-1751.790519922,-1761.27343593,-1625.8331483881 -gdb_68563,OC12CC(C=C1)C2C#N,2.53835,1.65739,1.38474,3.1088,73.03,-0.2515,-0.0153,0.2362,973.566,0.124896,-400.72669,-400.719268,-400.718323,-400.758294,29.576,-1662.2305529151,-1671.7944175841,-1680.683710078,-1552.5557849131 -gdb_68564,CC12CC(C=C1)C2C=O,2.41604,1.52843,1.26295,2.9594,80.45,-0.2232,-0.0241,0.1991,1083.6449,0.158768,-385.867671,-385.859521,-385.858577,-385.900497,31.774,-1898.958950674,-1910.7322745321,-1921.40118255,-1770.302662931 -gdb_68565,CC12CC(C=C1)N2C=O,2.66445,1.61117,1.24632,4.3123,77.87,-0.2313,-0.0091,0.2222,1045.9368,0.147466,-401.925255,-401.917393,-401.916449,-401.957488,30.766,-1786.4892575861,-1797.5541237831,-1807.630035796,-1663.8382309731 -gdb_68566,CC12OC(C=C1)C2C=O,2.42373,1.75883,1.45031,1.1482,71.75,-0.2409,-0.0306,0.2104,970.1468,0.134016,-421.786095,-421.778117,-421.777173,-421.818598,30.516,-1711.4360436411,-1721.5395660501,-1731.022482058,-1595.692008591 -gdb_68567,OC12CC(C=C1)C2C=O,2.60952,1.62713,1.3797,2.7935,72.38,-0.2289,-0.0205,0.2084,985.656,0.134824,-421.792708,-421.784843,-421.783899,-421.824969,30.588,-1715.5857606581,-1725.7601915841,-1735.243107592,-1599.6898684301 -gdb_68568,CC12CC(C=C1)C=CC2,2.62845,1.83552,1.4761,0.1556,86.63,-0.223,0.0124,0.2354,998.4802,0.185083,-349.977918,-349.970496,-349.969552,-350.008949,31.687,-2104.473168246,-2118.4810516531,-2130.335951681,-1961.575563748 -gdb_68569,CC12CC(C=C1)N=CO2,2.80498,1.93673,1.58306,2.1434,74.91,-0.2416,-0.0024,0.2392,911.2502,0.150126,-401.969019,-401.96207,-401.961125,-401.999744,28.965,-1813.9515614621,-1825.5893433761,-1835.66462788,-1690.3542512771 -gdb_68570,CC12CC=CC(O1)C=C2,2.69352,1.927,1.53722,1.4628,79.36,-0.231,0.0032,0.2342,945.9298,0.160531,-385.901181,-385.893908,-385.892964,-385.932166,30.498,-1919.9867772641,-1932.3104265151,-1942.979334533,-1790.1752454521 -gdb_68571,OC12CC(C=C1)C=CC2,2.65111,1.87187,1.49766,1.4463,79.17,-0.2286,0.0082,0.2368,948.5371,0.161467,-385.903975,-385.896801,-385.895857,-385.934813,30.553,-1921.7400374101,-1934.125810052,-1944.79471807,-1791.836261775 -gdb_68572,CC12CC(C=CC1)C2=O,2.33486,1.8411,1.47531,2.753,80.04,-0.2221,-0.0052,0.217,992.1298,0.160108,-385.912289,-385.904449,-385.903505,-385.944143,31.239,-1926.9571472361,-1938.9249988841,-1949.593906902,-1797.6909207451 -gdb_68573,CC12CC(N=CN1)C2=O,2.40891,1.93423,1.51173,4.3138,72.94,-0.2144,-0.0183,0.1961,936.9824,0.136958,-418.014329,-418.00664,-418.005696,-418.046069,30.086,-1693.779822908,-1704.0640679091,-1713.546983917,-1577.196808325 -gdb_68574,CC12CC(N=CO1)C2=O,2.39278,1.98989,1.53697,2.9012,68.78,-0.23,-0.0326,0.1974,914.5775,0.1246,-437.892288,-437.884824,-437.88388,-437.923942,28.776,-1629.4689355341,-1639.005817316,-1647.895737319,-1519.56951931 -gdb_68575,CC12CC=CC(N1)C2=O,2.34709,1.87117,1.50989,3.1412,76.48,-0.229,-0.0148,0.2142,966.4935,0.148605,-401.95187,-401.944148,-401.943204,-401.983648,30.566,-1803.1904096211,-1814.3431270781,-1824.419039091,-1680.2538664131 -gdb_68576,CC12CC=CC(O1)C2=O,2.36917,1.90285,1.50316,2.1164,73.01,-0.2358,-0.0195,0.2163,951.0792,0.135627,-421.832712,-421.82501,-421.824066,-421.864587,29.982,-1740.6886306941,-1750.9653455871,-1760.4482615951,-1624.550519992 -gdb_68577,OC12CC(C=CC1)C2=O,2.40283,1.879,1.46949,2.1429,72.89,-0.2296,-0.0153,0.2144,945.9854,0.136508,-421.838825,-421.831243,-421.830299,-421.870525,30.031,-1744.5245932111,-1754.876609184,-1764.359525192,-1628.276668434 -gdb_68578,CC12CC(CC#C)(C1)C2,4.07369,0.97586,0.91126,0.713,89.17,-0.2568,0.0566,0.3134,1369.3842,0.181288,-349.884587,-349.875573,-349.874629,-349.918167,35.289,-2045.9071257671,-2058.916014846,-2070.770914874,-1904.60904171 -gdb_68579,CC12CC(CC#C)(C1)O2,4.5795,0.96526,0.92266,1.4654,81.69,-0.2342,0.0482,0.2823,1328.9185,0.15645,-385.802276,-385.793292,-385.792347,-385.836043,34.438,-1857.9229996191,-1869.1729809711,-1879.84126148,-1729.8571978451 -gdb_68580,CC12CC(CC#N)(C1)C2,4.13424,0.97294,0.91195,4.0332,84.22,-0.3016,0.0363,0.3379,1342.2165,0.171119,-365.993566,-365.984925,-365.983981,-366.027023,33.153,-1965.688257734,-1978.0420274171,-1989.30393144,-1830.6903640371 -gdb_68581,CC12CC(CC#N)(C1)O2,4.07443,1.03249,0.95736,4.93,77.06,-0.2471,0.0308,0.2779,1268.5581,0.146236,-401.909103,-401.900521,-401.899577,-401.94255,32.332,-1776.3537322181,-1786.9667919351,-1797.042703948,-1654.4645015311 -gdb_68582,OC12CC(CC#C)(C1)C2,4.13249,0.98377,0.91868,1.5196,81.31,-0.2574,0.0527,0.3101,1306.6747,0.157863,-385.810812,-385.802125,-385.801181,-385.844068,34.044,-1863.279416443,-1874.7157679681,-1885.384675986,-1734.8929575701 -gdb_68583,OC12CC(CC#N)(C1)C2,4.19531,0.98076,0.91939,4.3588,76.42,-0.2711,0.0322,0.3033,1279.6595,0.147663,-401.919257,-401.910944,-401.91,-401.952379,31.917,-1782.7254586041,-1793.507318242,-1803.583230255,-1660.632287492 -gdb_68584,CC1(C)C2CC1(O)CC2,2.03931,1.80371,1.54177,1.2111,84.44,-0.2488,0.0753,0.3241,1058.2477,0.206187,-388.287301,-388.278278,-388.277334,-388.32003,36.559,-2161.5953125161,-2176.3750319931,-2189.415924031,-2006.136232856 -gdb_68585,CC1(C)C2CC1(O)CO2,2.07432,1.8484,1.56832,1.2924,77.37,-0.2386,0.0602,0.2988,1013.0519,0.181811,-424.203588,-424.194719,-424.193775,-424.236266,35.215,-1972.7314187501,-1985.8300416161,-1997.6849416441,-1830.3552742311 -gdb_68586,CC12CCC(O1)C2(C)C,2.03699,1.84605,1.52252,1.572,84.43,-0.2393,0.0805,0.3198,1066.209,0.205315,-388.290316,-388.281278,-388.280334,-388.322942,36.489,-2163.4872521511,-2178.2575589931,-2191.298451031,-2007.9635390641 -gdb_68587,CC12CC(CC1)C2(C)O,2.01907,1.83771,1.54092,1.2547,84.66,-0.2507,0.0699,0.3205,1057.4082,0.205975,-388.292242,-388.283288,-388.282344,-388.324685,36.626,-2164.6958344851,-2179.5188520831,-2192.559744121,-2009.0572872511 -gdb_68588,CC1(O)C2CC1(C)OC2,2.10585,1.86009,1.59653,2.8185,78.09,-0.2271,0.0674,0.2944,1009.6634,0.181527,-424.212914,-424.204086,-424.203142,-424.245376,35.321,-1978.5835676841,-1991.7079184191,-2003.562818447,-1836.0718812211 -gdb_68589,CC1(O)C2CC1(O)CC2,2.07292,1.87283,1.5667,1.0627,77.36,-0.2471,0.0716,0.3186,1008.2989,0.182527,-424.222056,-424.213326,-424.212382,-424.25435,35.431,-1984.3202549621,-1997.5061015791,-2009.361001607,-1841.703146987 -gdb_68590,CC1(O)C2CC1(O)CO2,2.10819,1.92377,1.58019,2.2834,70.09,-0.2419,0.055,0.2969,965.4008,0.158799,-460.137132,-460.128834,-460.12789,-460.169173,33.48,-1794.6964477971,-1806.375645305,-1817.044553323,-1665.0355181451 -gdb_68591,CC12CCC(O1)C2(C)O,2.07846,1.89512,1.55855,1.7551,77.63,-0.2409,0.0697,0.3106,1016.1639,0.181589,-424.223317,-424.21446,-424.213516,-424.255777,35.414,-1985.1115438111,-1998.217696785,-2010.0725968131,-1842.5986023301 -gdb_68592,CC12CC(CC1)C2(C)C,1.97831,1.79481,1.50824,0.0857,91.69,-0.2685,0.0787,0.3472,1108.335,0.229817,-352.360549,-352.351359,-352.350415,-352.393301,37.654,-2343.892324597,-2360.3449830681,-2374.571867116,-2175.3327395441 -gdb_68593,CC12CC(CO1)C2(C)C,2.05352,1.80909,1.57312,1.4359,84.8,-0.2317,0.082,0.3137,1057.2381,0.205599,-388.282916,-388.27397,-388.273026,-388.315448,36.261,-2158.8436855511,-2173.6717232211,-2186.712615259,-2003.2609866181 -gdb_68594,CC12CC(OC1)C2(C)C,2.01382,1.83943,1.53439,1.6997,84.53,-0.2333,0.0768,0.3101,1062.515,0.205614,-388.279231,-388.270233,-388.269289,-388.311873,36.252,-2156.531314886,-2171.3267220881,-2184.367614126,-2001.017641943 -gdb_68595,CC12CC(OC1)C2(C)O,2.05192,1.88361,1.56802,1.0722,77.56,-0.2272,0.065,0.2922,1012.1904,0.181842,-424.209551,-424.200799,-424.199854,-424.241913,35.178,-1976.473254917,-1989.6452963361,-2001.4995688551,-1833.898817554 -gdb_68596,CC12CC(CC1)C21CC1,2.20298,1.82742,1.45292,0.1086,89.25,-0.2627,0.0874,0.3501,1065.1486,0.207364,-351.140627,-351.132424,-351.131479,-351.17259,34.046,-2206.231910213,-2221.5268145791,-2234.567079108,-2050.5481823311 -gdb_68597,CC12CC(CC1)C21CO1,2.27378,1.84677,1.46113,1.6826,81.71,-0.2471,0.0894,0.3365,1023.6617,0.183458,-387.064785,-387.056786,-387.055841,-387.096696,32.447,-2022.307139786,-2035.9523229911,-2047.80659551,-1879.7057195361 -gdb_68598,CC12CC(CO1)C21CC1,2.3206,1.82961,1.48963,1.4556,82.5,-0.2308,0.09,0.3208,1018.7779,0.1831,-387.0596,-387.051602,-387.050658,-387.091475,32.666,-2019.053505621,-2032.6993163351,-2044.554216363,-1876.4294950471 -gdb_68599,CC12CC(CO1)C21CN1,2.34923,1.84516,1.49425,0.5133,78.68,-0.2296,0.0692,0.2987,995.7434,0.171942,-403.099498,-403.091652,-403.090708,-403.131277,31.754,-1895.485688359,-1908.3377001881,-1919.599604211,-1759.1788108881 -gdb_68600,CC12CC(CO1)C21CO1,2.37947,1.85244,1.49397,0.8877,75.02,-0.2318,0.0844,0.3162,979.0193,0.159108,-422.981774,-422.97398,-422.973036,-423.013591,31.09,-1833.883757338,-1845.879846891,-1856.548754909,-1704.3382893421 -gdb_68601,CC12CC(OC1)C21CC1,2.26323,1.84579,1.46677,1.7375,82.24,-0.2323,0.0807,0.313,1023.9915,0.183199,-387.056009,-387.048007,-387.047062,-387.087906,32.613,-2016.8001208021,-2030.44342148,-2042.297693999,-1874.189915426 -gdb_68602,CC12CC(OC1)C21CN1,2.29623,1.86016,1.4737,2.4213,78.47,-0.2283,0.0636,0.2918,1000.2037,0.172029,-403.095784,-403.087929,-403.086985,-403.127591,31.698,-1893.155119933,-1906.001484181,-1917.263388204,-1756.865812714 -gdb_68603,CC12CC(OC1)C21CO1,2.33114,1.86607,1.4748,1.2721,74.74,-0.2339,0.0776,0.3114,982.8282,0.159171,-422.978083,-422.970261,-422.969317,-423.009958,31.059,-1831.5676216191,-1843.54614092,-1854.215048938,-1702.058549145 -gdb_68604,CC12CCC(O1)C21CC1,2.29443,1.8359,1.45821,1.5643,81.86,-0.2379,0.087,0.3249,1029.4106,0.183021,-387.063029,-387.054946,-387.054002,-387.09502,32.841,-2021.205233982,-2034.797706431,-2046.652606459,-1878.654014452 -gdb_68605,CC12CCC(O1)C21CN1,2.30409,1.86815,1.47395,1.593,78.2,-0.2467,0.0666,0.3133,1003.6916,0.171863,-403.105578,-403.097633,-403.096689,-403.137507,31.915,-1899.300943079,-1912.090831517,-1923.35273554,-1763.0881919581 -gdb_68606,CC12CCC(O1)C21CO1,2.31372,1.88784,1.48322,0.4547,74.59,-0.2534,0.084,0.3374,985.3702,0.159209,-422.989577,-422.98173,-422.980786,-423.021475,31.144,-1838.7802100651,-1850.7430416411,-1861.4119496591,-1709.2855702981 -gdb_68607,OC12CC(CC1)C21CC1,2.2791,1.83747,1.48476,1.3087,82.15,-0.2483,0.0755,0.3238,1015.0352,0.183856,-387.066993,-387.059017,-387.058073,-387.098799,32.879,-2023.6926796581,-2037.3522955701,-2049.207195598,-1881.0253709631 -gdb_68608,OC12CC(CC1)C21CN1,2.32647,1.85164,1.49588,2.4627,78.26,-0.2333,0.0666,0.2999,989.5672,0.172779,-403.108586,-403.100739,-403.099795,-403.140343,31.946,-1901.1884901511,-1914.039874471,-1925.301778494,-1764.867807482 -gdb_68609,OC12CC(CC1)C21CO1,2.33648,1.85398,1.48614,2.8689,74.63,-0.2473,0.0706,0.3179,977.8035,0.159821,-422.987867,-422.980115,-422.979171,-423.019567,31.304,-1837.7071696751,-1849.7296146061,-1860.398522624,-1708.088283126 -gdb_68610,OC12CC(OC1)C21CC1,2.33923,1.85581,1.49781,1.3075,75.21,-0.2373,0.0593,0.2966,974.703,0.159621,-422.980051,-422.972292,-422.971348,-423.011758,31.443,-1832.8025593311,-1844.820611699,-1855.489519717,-1703.188065345 -gdb_68611,OC12CC(OC1)C21CN1,2.3848,1.87005,1.50794,2.3683,71.39,-0.2319,0.0508,0.2827,949.7514,0.148492,-439.020306,-439.012681,-439.011737,-439.051945,30.521,-1709.4587627821,-1720.671721103,-1730.747633116,-1586.178972151 -gdb_68612,OC12CC(OC1)C21CO1,2.41952,1.87038,1.50435,0.7289,67.49,-0.2387,0.0612,0.2999,933.8856,0.135911,-458.902915,-458.895504,-458.89456,-458.934397,29.638,-1648.0657922581,-1658.5244847611,-1668.0074007691,-1531.425046847 -gdb_68613,CC12CC(CC1)C2C#C,2.32982,1.62021,1.32449,0.6226,88.17,-0.2512,0.0462,0.2974,1089.8049,0.183246,-349.925299,-349.91694,-349.915996,-349.957603,33.96,-2071.454272175,-2084.8741796491,-2096.729079677,-1929.3554866341 -gdb_68614,CC12CC(CC1)C2C#N,2.33276,1.63929,1.33708,4.0674,82.61,-0.2964,0.0261,0.3225,1062.1206,0.173082,-366.033996,-366.026004,-366.02506,-366.066138,31.826,-1991.0584466041,-2003.8194696281,-2015.081373651,-1855.2353785721 -gdb_68615,CC12CC(CO1)C2C#C,2.46305,1.63717,1.36331,1.4993,81.46,-0.2354,0.0411,0.2765,1040.8911,0.158861,-385.84404,-385.835884,-385.834939,-385.876255,32.613,-1884.1302854951,-1895.8998442991,-1906.568124808,-1755.0905897531 -gdb_68616,CC12CC(CO1)C2C#N,2.46711,1.65417,1.37418,4.5618,76.01,-0.2568,0.02,0.2768,1014.4498,0.148618,-401.95183,-401.944034,-401.94309,-401.983879,30.52,-1803.165309261,-1814.2715910521,-1824.347503065,-1680.3988209921 -gdb_68617,CC12CC(OC1)C2C#C,2.40384,1.64602,1.33829,1.8444,81.21,-0.237,0.0403,0.2774,1048.0608,0.158954,-385.84036,-385.832196,-385.831252,-385.872604,32.561,-1881.821052375,-1893.5855911071,-1904.254499125,-1752.7995543941 -gdb_68618,CC12CC(OC1)C2C#N,2.40672,1.66416,1.3494,4.7361,75.74,-0.2586,0.0192,0.2777,1021.4012,0.148733,-401.948023,-401.940223,-401.939278,-401.980094,30.462,-1800.776382498,-1811.880154253,-1821.955438757,-1678.023699427 -gdb_68619,CC12CCC(N1)C2C#N,2.7466,1.54142,1.21626,5.2919,79.74,-0.2546,0.0333,0.2878,1073.4703,0.161496,-382.072872,-382.064973,-382.064029,-382.104954,31.193,-1866.8493151441,-1878.7795162521,-1889.44842427,-1737.3659705391 -gdb_68620,CC12CCC(O1)C2C#C,2.82393,1.53162,1.2178,1.6402,81.28,-0.248,0.0465,0.2945,1080.5963,0.158674,-385.84627,-385.838023,-385.837078,-385.878565,32.823,-1885.5296305651,-1897.2420860501,-1907.910366559,-1756.540135543 -gdb_68621,CC12CCC(O1)C2C#N,2.82744,1.55015,1.22851,4.6138,75.82,-0.2676,0.0261,0.2937,1051.6624,0.148445,-401.95418,-401.946299,-401.945355,-401.986303,30.709,-1804.6399554111,-1815.6928989371,-1825.76881095,-1681.9199028081 -gdb_68622,CC12CN(CC1)C2C#N,2.39143,1.66965,1.35813,4.1894,78.84,-0.2468,0.0079,0.2547,1033.4866,0.161346,-382.057171,-382.049306,-382.048362,-382.08922,31.026,-1856.996796335,-1868.9483327491,-1879.617240767,-1727.492743933 -gdb_68623,NC12CC(OC1)C2C#N,2.44705,1.66959,1.36575,5.7518,72.34,-0.2536,0.0224,0.276,994.0029,0.137792,-417.991577,-417.983904,-417.98296,-418.023484,30.145,-1679.50273814,-1689.797023285,-1699.279939293,-1563.02451756 -gdb_68624,NC12CN(CC1)C2C#N,2.43133,1.67456,1.37521,5.194,75.46,-0.2444,0.0111,0.2555,1005.4667,0.150499,-398.102171,-398.094459,-398.093515,-398.134024,30.681,-1736.630529991,-1747.788895029,-1757.864807042,-1613.380859792 -gdb_68625,OC12CC(CC1)C2C#C,2.39209,1.62944,1.34608,1.6924,80.75,-0.2498,0.047,0.2968,1041.0956,0.159442,-385.850542,-385.842291,-385.841347,-385.882921,32.942,-1888.2103490131,-1899.9202944621,-1910.58920248,-1759.2735647471 -gdb_68626,OC12CC(CC1)C2C#N,2.41012,1.63374,1.35428,3.1374,75.44,-0.2712,0.0229,0.2942,1015.1006,0.149607,-401.960399,-401.952741,-401.951796,-401.992239,30.575,-1808.5424338821,-1819.7353119151,-1829.810596419,-1685.644796232 -gdb_68627,OC12CC(OC1)C2C#C,2.4707,1.65449,1.35826,1.6992,73.9,-0.2416,0.0404,0.282,1000.6596,0.135225,-421.762876,-421.754948,-421.754004,-421.79492,31.451,-1696.8659121701,-1707.000810029,-1716.483726037,-1580.833850489 -gdb_68628,OC12CC(OC1)C2C#N,2.47277,1.67663,1.37247,5.0285,68.55,-0.2642,0.0189,0.2831,972.8893,0.124934,-437.870158,-437.862563,-437.861618,-437.902083,29.38,-1615.5821613641,-1625.036839467,-1633.926131961,-1505.852800079 -gdb_68629,OC12CN(CC1)C2C#C,2.46954,1.63962,1.35971,2.0529,77.18,-0.2277,0.0253,0.2531,1014.99,0.14818,-401.876573,-401.868678,-401.867734,-401.908482,31.842,-1755.940864448,-1766.985022848,-1777.060934861,-1633.086524919 -gdb_68630,OC12CN(CC1)C2C#N,2.47636,1.65823,1.375,3.3822,71.81,-0.2496,0.0045,0.2541,987.172,0.137894,-417.982943,-417.975411,-417.974467,-418.014682,29.757,-1674.084825434,-1684.467589348,-1693.950505356,-1557.501183342 -gdb_68631,CC12CC(CC1)C2C=O,2.21287,1.71578,1.39232,2.3814,82.22,-0.2445,-0.0235,0.221,1058.2642,0.183092,-387.099611,-387.091228,-387.090284,-387.13253,32.749,-2044.16076822,-2057.5649879691,-2069.419887997,-1902.191877042 -gdb_68632,CC12CC(CC1)N2C=O,2.44569,1.60619,1.31198,3.9816,79.75,-0.2369,0.0171,0.254,1067.3064,0.172154,-403.163572,-403.155451,-403.154507,-403.196,31.81,-1935.6927000251,-1948.3721468791,-1959.634050902,-1799.7930758951 -gdb_68633,CC12CC(CO1)C2C=O,2.44515,1.49556,1.25748,2.8584,76.03,-0.2387,-0.0297,0.209,1085.673,0.159007,-423.018577,-423.010423,-423.009478,-423.051415,31.442,-1856.9779710651,-1868.7481573781,-1879.416437887,-1728.0731897581 -gdb_68634,CC12CC(OC1)C2C=O,2.36137,1.54282,1.25115,2.9187,75.7,-0.2392,-0.0303,0.2089,1082.2801,0.15911,-423.015182,-423.007018,-423.006074,-423.048045,31.384,-1854.8475780101,-1866.6114892331,-1877.2803972511,-1725.958484428 -gdb_68635,CC12CCC(O1)C2C=O,2.66836,1.44232,1.17314,2.7485,75.89,-0.239,-0.0243,0.2147,1110.6327,0.15885,-423.024472,-423.016262,-423.015318,-423.057214,31.631,-1860.6771366201,-1872.412182429,-1883.081090447,-1731.712114449 -gdb_68636,CC12CN(CC1)C2C=O,2.47124,1.61104,1.34906,3.4292,78.81,-0.2322,-0.0316,0.2006,1051.838,0.171726,-403.124288,-403.116151,-403.115206,-403.156796,31.788,-1911.041636469,-1923.7110431791,-1934.972319693,-1775.192213059 -gdb_68637,OC12CC(CC1)C2C=O,2.42521,1.62366,1.35611,2.582,75.03,-0.2432,-0.0246,0.2186,1026.3717,0.159475,-423.025436,-423.017216,-423.016271,-423.058399,31.67,-1861.2820552961,-1873.0108260151,-1883.679106524,-1732.4557126141 -gdb_68638,OC12CC(OC1)C2C=O,2.44025,1.52781,1.25867,3.8715,68.61,-0.2427,-0.0302,0.2125,1041.7375,0.13538,-458.937475,-458.929555,-458.928611,-458.970141,30.274,-1669.7525032981,-1679.89179372,-1689.374709728,-1553.8547285431 -gdb_68639,OC12CN(CC1)C2C=O,2.50525,1.63565,1.37551,3.3222,71.51,-0.2368,-0.0324,0.2044,999.9138,0.147845,-439.05006,-439.041945,-439.041001,-439.082939,30.794,-1728.129665568,-1739.0351444791,-1749.111056492,-1605.6279860971 -gdb_68640,CC12CC(CC1=O)C=C2,2.40336,1.94535,1.49349,2.708,79.12,-0.222,-0.0179,0.204,966.0287,0.160669,-385.927054,-385.919505,-385.918561,-385.958628,30.695,-1936.2223176211,-1948.3727743881,-1959.041682406,-1806.78038861 -gdb_68641,CC12CC(NC1=O)C=C2,2.42476,2.00076,1.52867,3.416,75.08,-0.2296,-0.0142,0.2154,936.5713,0.149783,-401.987807,-401.980454,-401.97951,-402.01911,30.037,-1825.741200554,-1837.1254688321,-1847.201380845,-1702.506590571 -gdb_68642,CC12CC(OC1=N)C=C2,2.44235,2.03091,1.53127,2.7858,76.49,-0.2504,-0.0133,0.2371,934.9985,0.149572,-401.967832,-401.960582,-401.959638,-401.999039,29.722,-1813.2067082791,-1824.655609984,-1834.731521997,-1689.911857432 -gdb_68643,CC12CC(OC1=O)C=C2,2.45497,2.03717,1.53734,4.1487,71.21,-0.2467,-0.0237,0.223,916.8343,0.137403,-421.868876,-421.86174,-421.860796,-421.900074,28.775,-1763.3818661701,-1774.013751157,-1783.4966671651,-1646.818931875 -gdb_68644,CC12OC(CC1=O)C=C2,2.42324,2.02386,1.5444,2.3973,71.88,-0.2264,-0.0279,0.1985,920.378,0.136307,-421.847725,-421.840352,-421.839408,-421.879234,29.408,-1750.1094233111,-1760.5925886651,-1770.075504673,-1633.7416443151 -gdb_68645,CC12OC(OC1=N)C=C2,2.47449,2.11239,1.58469,2.2721,68.91,-0.2622,-0.0249,0.2373,889.3886,0.125053,-437.891393,-437.884288,-437.883343,-437.922588,28.474,-1628.9073149791,-1638.6694724921,-1647.5587649861,-1518.7198721241 -gdb_68646,CC12OC(OC1=O)C=C2,2.47855,2.12117,1.59016,3.5272,63.72,-0.2583,-0.0367,0.2216,871.951,0.112848,-457.79069,-457.783704,-457.78276,-457.821856,27.545,-1577.9862146471,-1586.934492987,-1595.2314169851,-1474.5181381641 -gdb_68647,NC12CC(OC1=O)C=C2,2.46996,2.0617,1.55339,3.0969,67.48,-0.2379,-0.0243,0.2135,890.2167,0.126411,-437.912815,-437.905684,-437.90474,-437.944187,28.396,-1642.3498127771,-1652.095655056,-1660.985575059,-1532.273439015 -gdb_68648,OC12CC(CC1=O)C=C2,2.52694,1.95882,1.5158,2.719,71.75,-0.2351,-0.0277,0.2073,914.9771,0.137423,-421.854109,-421.847126,-421.846182,-421.885063,29.048,-1754.1154407671,-1764.843334631,-1774.326250639,-1637.399394276 -gdb_68649,OC12CC(NC1=O)C=C2,2.5572,2.00805,1.55255,3.5675,67.74,-0.2415,-0.0182,0.2233,886.1327,0.126533,-437.915248,-437.908438,-437.907493,-437.945956,28.452,-1643.8765421741,-1653.8238148421,-1662.713107336,-1533.3835024361 -gdb_68650,OC12CC(OC1=N)C=C2,2.57309,2.03961,1.55804,2.4066,69.22,-0.2569,-0.0178,0.2391,883.9907,0.12631,-437.895817,-437.889092,-437.888147,-437.926478,28.145,-1631.6834147951,-1641.684025728,-1650.573318222,-1521.160882134 -gdb_68651,OC12CC(OC1=O)C=C2,2.57516,2.05163,1.56472,3.2557,64.01,-0.2576,-0.0292,0.2285,866.1812,0.114094,-457.79518,-457.788561,-457.787616,-457.825816,27.215,-1580.8037300571,-1589.9823042001,-1598.2786006891,-1477.003073804 -gdb_68652,CC12CC(C1)(C2)NC=O,4.00925,1.05665,0.97256,3.4575,81.28,-0.2478,0.028,0.2758,1280.5803,0.170811,-403.136383,-403.127542,-403.126598,-403.17049,33.459,-1918.6313578241,-1930.8589981981,-1942.120902221,-1783.7853213051 -gdb_68653,CC12CC(C1)(C2)OC=N,5.15331,0.88629,0.8671,3.7357,83.09,-0.2566,0.0224,0.279,1410.6387,0.170335,-403.106635,-403.097774,-403.09683,-403.141015,33.271,-1899.964220092,-1912.1793102861,-1923.441214309,-1765.2894935301 -gdb_68654,CC12CC(C1)(C2)OC=O,5.1929,0.87956,0.8618,4.4588,77.88,-0.2745,0.0042,0.2787,1388.6262,0.158039,-423.009329,-423.000586,-422.999642,-423.044859,32.304,-1851.1747678331,-1862.5753513451,-1873.244259363,-1723.959240754 -gdb_68655,CC12CC(CC=O)(C1)C2,4.31154,0.88493,0.85568,2.8489,84.68,-0.2463,-0.0201,0.2262,1433.4084,0.181174,-387.061923,-387.052863,-387.051919,-387.096476,34.093,-2020.511209028,-2033.4906051841,-2045.345505212,-1879.5676675561 -gdb_68656,CC12CC(CC=O)(C1)O2,4.38114,0.92446,0.88706,3.2462,77.25,-0.2392,-0.0236,0.2157,1364.231,0.156313,-422.980209,-422.971198,-422.970254,-423.014672,33.33,-1832.9017057531,-1844.1341168531,-1854.8030248711,-1705.0166265711 -gdb_68657,OC12CC(C1)(C2)NC=O,4.06199,1.06692,0.98175,4.0449,73.48,-0.2493,0.0242,0.2736,1217.5317,0.147351,-439.060866,-439.052369,-439.051424,-439.094524,32.241,-1734.910527822,-1745.576298295,-1755.651582799,-1612.8976778621 -gdb_68658,OC12CC(C1)(C2)OC=N,5.24095,0.89179,0.87236,2.9367,75.2,-0.2577,0.0181,0.2758,1346.4768,0.146857,-439.02968,-439.021176,-439.020232,-439.063599,32.04,-1715.3410321481,-1726.0024100581,-1736.078322071,-1593.491962037 -gdb_68659,OC12CC(C1)(C2)OC=O,5.28185,0.88494,0.86691,3.819,70.15,-0.2736,-0.0007,0.2729,1324.6066,0.134554,-458.93215,-458.923778,-458.922834,-458.966361,31.077,-1666.4110178731,-1676.2666742271,-1685.7495902351,-1551.4827445231 -gdb_68660,OC12CC(CC=O)(C1)C2,4.40968,0.88619,0.85834,2.4101,76.86,-0.249,-0.0234,0.2256,1372.4806,0.157675,-422.988231,-422.979473,-422.978529,-423.022497,32.898,-1837.9355829511,-1849.326753828,-1859.995661846,-1709.926884496 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-gdb_68665,CC12OC(CC=C1)C2=O,2.38171,1.87222,1.49639,2.1053,73.34,-0.2354,-0.0197,0.2157,958.576,0.135653,-421.832801,-421.825099,-421.824154,-421.864665,29.982,-1740.7444789951,-1751.0211938881,-1760.503482387,-1624.599465694 -gdb_68666,OC12CC(CC=C1)C2=O,2.42984,1.84283,1.45903,2.295,72.87,-0.2277,-0.0149,0.2129,953.6373,0.136395,-421.837673,-421.830065,-421.829121,-421.869401,30.087,-1743.8017028431,-1754.137403582,-1763.62031959,-1627.571348318 -gdb_68667,CC12CC(CC=C1)C=C2,2.64277,1.81469,1.47177,0.2126,87.03,-0.222,0.0095,0.2315,1004.6137,0.185053,-349.977874,-349.970418,-349.969474,-350.008951,31.733,-2104.44555785,-2118.4321059511,-2130.287005979,-1961.5768187661 -gdb_68668,CC12CC(OC=N1)C=C2,2.81877,1.90662,1.57023,1.8237,75,-0.2409,-0.0047,0.2361,916.6662,0.150154,-401.967088,-401.960149,-401.959205,-401.997809,28.943,-1812.7398415831,-1824.383898587,-1834.4598106,-1689.1400213621 -gdb_68669,CC12OC(CC=C1)C=C2,2.69441,1.90689,1.53975,1.4147,79.75,-0.2298,0.0004,0.2302,950.8121,0.160515,-385.901225,-385.893914,-385.89297,-385.932263,30.547,-1920.0143876601,-1932.314191569,-1942.983099587,-1790.236113825 -gdb_68670,OC12CC(CC=C1)C=C2,2.66529,1.84756,1.49171,1.5213,79.29,-0.2286,0.0052,0.2338,954.9232,0.161247,-385.902321,-385.895065,-385.894121,-385.933262,30.707,-1920.702137524,-1933.0364544281,-1943.705362446,-1790.8629953161 -gdb_68671,CC12CC(CCC1)C2=O,2.26117,1.7469,1.38983,2.8997,81.67,-0.2267,-0.0057,0.221,1057.2297,0.18426,-387.118771,-387.110528,-387.109584,-387.151096,32.683,-2056.18384066,-2069.6759116691,-2081.530811697,-1913.8422091361 -gdb_68672,CC12CC(CCO1)C2=O,2.25858,1.86213,1.43448,3.1045,75.22,-0.2214,-0.0169,0.2045,1004.1262,0.159698,-423.032981,-423.024901,-423.023957,-423.065225,31.488,-1866.0166107011,-1877.8332326801,-1888.502140698,-1736.7390890481 -gdb_68673,CC12CC(COC1)C2=O,2.32467,1.80427,1.41447,1.9923,75.12,-0.2356,-0.0132,0.2224,1004.7315,0.160096,-423.036205,-423.02818,-423.027236,-423.068441,31.106,-1868.0396997171,-1879.8908346911,-1890.5597427091,-1738.7571579921 -gdb_68674,CC12CC(OCC1)C2=O,2.3436,1.77674,1.40628,3.2718,74.9,-0.2222,-0.0188,0.2033,1011.0929,0.15983,-423.029169,-423.021086,-423.020142,-423.061424,31.41,-1863.6245463931,-1875.4392858451,-1886.1081938631,-1734.353927339 -gdb_68675,CC12CC(OCO1)C2=O,2.33887,1.90213,1.45723,3.1962,68.11,-0.2271,-0.0299,0.1972,956.8842,0.135527,-458.948189,-458.940353,-458.939409,-458.980255,30.066,-1676.4756347241,-1686.667635902,-1696.1505519101,-1560.201354569 -gdb_68676,CC12CCCC(N1)C2=O,2.26236,1.7461,1.48002,3.1859,78.17,-0.236,-0.0127,0.2233,1023.2646,0.17256,-403.160642,-403.152515,-403.151571,-403.192855,32.073,-1933.8540986551,-1946.5297804551,-1957.791684478,-1797.8195600901 -gdb_68677,CC12CCCC(O1)C2=O,2.27905,1.77785,1.47647,2.1208,74.78,-0.2436,-0.0172,0.2264,1006.4799,0.159668,-423.044955,-423.036868,-423.035924,-423.077225,31.47,-1873.5304034671,-1885.3426328831,-1896.0115409011,-1744.2691970481 -gdb_68678,CC12COCC(N1)C2=O,2.31126,1.80515,1.51003,2.8003,71.65,-0.241,-0.0187,0.2223,974.1053,0.148323,-439.074577,-439.066656,-439.065711,-439.106707,30.532,-1743.514303721,-1754.541519378,-1764.616803882,-1620.542620009 -gdb_68679,CC12COCC(O1)C2=O,2.33208,1.83544,1.50818,1.6446,68.16,-0.2536,-0.0224,0.2313,957.0604,0.135487,-458.958064,-458.950194,-458.94925,-458.990231,29.935,-1682.6722860991,-1692.8429519711,-1702.3258679791,-1566.4613843531 -gdb_68680,OC12CC(CCC1)C2=O,2.34121,1.77262,1.37906,2.4141,74.45,-0.2368,-0.0161,0.2208,1011.4893,0.160667,-423.045444,-423.037476,-423.036531,-423.077554,31.487,-1873.837255368,-1885.7241583551,-1896.392438864,-1744.4756475091 -gdb_68681,OC12CC(COC1)C2=O,2.41215,1.8221,1.41077,1.5025,67.93,-0.2463,-0.0242,0.2221,958.5502,0.136588,-458.961614,-458.95395,-458.953005,-458.993466,29.836,-1684.8999430491,-1695.1998757751,-1704.6821642741,-1568.4913759681 -gdb_68682,OC12CC(OCC1)C2=O,2.42713,1.80326,1.40013,2.0922,67.7,-0.2311,-0.029,0.2021,964.3091,0.136233,-458.955458,-458.947672,-458.946728,-458.987461,30.186,-1681.0369976451,-1691.260374273,-1700.743290281,-1564.723184423 -gdb_68683,CC12CC(CCC1)C=C2,2.53427,1.72249,1.44228,0.1962,88.92,-0.2313,0.0224,0.2538,1053.9531,0.209239,-351.187569,-351.179828,-351.178884,-351.218908,33.06,-2235.688437691,-2251.2732512151,-2264.314143253,-2079.6131441931 -gdb_68684,CC12CC(CCO1)C=C2,2.60082,1.81273,1.5122,1.2944,82,-0.2386,0.009,0.2477,993.6224,0.185066,-387.10813,-387.100625,-387.099681,-387.139312,31.672,-2049.5065173911,-2063.4616900421,-2075.31659007,-1906.4476430801 -gdb_68685,CC12CC(COC1)C=C2,2.60577,1.78521,1.49369,1.1561,82.08,-0.2296,0.0186,0.2482,998.436,0.185106,-387.103326,-387.095797,-387.094853,-387.134565,31.492,-2046.491964155,-2060.4320765901,-2072.286976618,-1903.4688578571 -gdb_68686,CC12CC(OCC1)C=C2,2.6593,1.74539,1.47989,1.4356,81.77,-0.2401,0.0069,0.247,1002.1146,0.18524,-387.104788,-387.097309,-387.096365,-387.135953,31.562,-2047.409382313,-2061.3808701981,-2073.235770226,-1904.339840349 -gdb_68687,CC12CC(OCO1)C=C2,2.72773,1.84486,1.55834,1.7445,74.51,-0.253,-0.0072,0.2458,941.2321,0.161262,-423.03041,-423.023204,-423.02226,-423.061392,30.05,-1864.4032850621,-1876.7683499071,-1887.4372579251,-1734.333847051 -gdb_68688,CC12CCCC(O1)C=C2,2.59719,1.80272,1.50553,1.4315,81.82,-0.233,0.0143,0.2473,999.3873,0.184817,-387.114686,-387.107113,-387.106169,-387.145949,31.84,-2053.6204663951,-2067.5329684341,-2079.387868462,-1910.612420313 -gdb_68689,CC12CCOC(O1)C=C2,2.74016,1.82862,1.54629,2.23,74.3,-0.2504,0.0011,0.2515,947.6153,0.161064,-423.036973,-423.029706,-423.028762,-423.068033,30.167,-1868.5216266291,-1880.848413425,-1891.517321443,-1738.50113432 -gdb_68690,CC12COCC(O1)C=C2,2.67283,1.86477,1.55557,0.8029,75,-0.2284,0.0097,0.2381,946.0086,0.160637,-423.028248,-423.020867,-423.019923,-423.059444,30.302,-1863.0466106041,-1875.301861374,-1885.970769392,-1733.111459519 -gdb_68691,CC12OC(CCO1)C=C2,2.6678,1.89973,1.58247,1.9435,74.57,-0.2487,0.0028,0.2515,939.5285,0.16085,-423.039541,-423.032256,-423.031311,-423.070612,30.271,-1870.1330697411,-1882.4485613751,-1893.116841884,-1740.1194800311 -gdb_68692,OC12CC(CCC1)C=C2,2.55397,1.75333,1.46244,1.5604,81.41,-0.2378,0.0187,0.2565,1003.2664,0.185627,-387.113923,-387.106418,-387.105474,-387.145087,31.941,-2053.1416770281,-2067.0968496791,-2078.951749707,-1910.0715075551 -gdb_68693,OC12CC(COC1)C=C2,2.62616,1.81686,1.51471,0.5699,74.6,-0.235,0.0134,0.2484,948.5763,0.161475,-423.028194,-423.020924,-423.01998,-423.059216,30.364,-1863.012725118,-1875.3376293871,-1886.006537405,-1732.9683874671 -gdb_68694,OC12CC(OCC1)C=C2,2.682,1.77677,1.50129,1.8318,74.4,-0.2449,0.003,0.2479,951.5282,0.161592,-423.030538,-423.0233,-423.022356,-423.061516,30.44,-1864.483606214,-1876.8285907711,-1887.497498789,-1734.411658167 -gdb_68695,CC12CC(=O)C1(N2)C#C,2.01736,1.81546,1.14408,2.7307,78.56,-0.2463,-0.027,0.2193,1087.7146,0.122086,-400.696872,-400.688317,-400.687373,-400.729923,32.261,-1643.5194895531,-1652.372386525,-1661.262306528,-1534.752727074 -gdb_68696,CC12CC(=O)C1(N2)C#N,2.0117,1.83619,1.14949,5.5801,72.71,-0.2685,-0.0469,0.2216,1063.1985,0.111783,-416.800413,-416.792217,-416.791273,-416.833292,30.168,-1559.8882275781,-1568.077220028,-1576.374144026,-1457.390907518 -gdb_68697,CC12CC(=O)C1(O2)C#C,2.02624,1.84359,1.13115,3.2663,74.71,-0.2456,-0.0348,0.2109,1077.2836,0.108853,-420.574509,-420.565946,-420.565001,-420.607635,31.863,-1579.006544281,-1586.965868437,-1595.2621649261,-1477.02440911 -gdb_68698,CC12CC(=O)C1(O2)C#N,2.02285,1.86229,1.13692,5.1469,68.99,-0.2705,-0.0558,0.2147,1052.735,0.098517,-436.67576,-436.667562,-436.666618,-436.708696,29.784,-1493.9382866961,-1501.237471384,-1508.9413993771,-1398.214298782 -gdb_68699,CC12CC1(C#C)C(=N)O2,2.09501,1.7616,1.17766,3.0523,78.71,-0.2467,0.011,0.2578,1078.7521,0.122073,-400.69493,-400.686435,-400.68549,-400.727802,32.333,-1642.3008670751,-1651.1914145871,-1660.080707081,-1533.4217804851 -gdb_68700,CC12CC1(C#C)C(=O)C2,1.98868,1.79182,1.15234,3.6148,82.14,-0.241,-0.0132,0.2278,1104.2048,0.133496,-384.658115,-384.649378,-384.648434,-384.691298,33.186,-1767.8032945841,-1777.4311651711,-1786.914081179,-1652.7419893261 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-gdb_68761,CC12CC1(O)COC2=N,2.48983,1.72724,1.24147,3.5812,73.54,-0.2517,0.0264,0.2781,1037.3346,0.147379,-439.093986,-439.08543,-439.084486,-439.126721,32.73,-1755.693625902,-1766.322373344,-1776.3982853571,-1633.101585135 -gdb_68762,CC12CC1(O)COC2=O,2.50245,1.72742,1.24304,4.8073,68.25,-0.2599,0.0103,0.2702,1018.7113,0.135207,-458.995832,-458.987381,-458.986437,-459.028575,31.781,-1706.3720460111,-1716.1781291541,-1725.6610451621,-1590.522589449 -gdb_68763,CC12CCC(=O)C1(C)N2,2.38727,1.70669,1.19824,3.4115,79.35,-0.2248,-0.0117,0.2131,1098.7233,0.170411,-403.172933,-403.163967,-403.163023,-403.206145,34.314,-1941.5668117741,-1953.7160135231,-1964.977917546,-1806.1591547001 -gdb_68764,CC12CCC(=O)C1(C)O2,2.43206,1.72331,1.19296,3.0167,75.53,-0.2351,-0.0236,0.2115,1083.7834,0.157493,-423.059266,-423.050301,-423.049357,-423.092615,33.741,-1882.5106847661,-1893.7719612801,-1904.440869298,-1753.9265605581 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-gdb_68769,CC12COC(=O)C1(C)N2,2.52197,1.72151,1.2217,5.2703,71.91,-0.2431,0.0079,0.251,1051.143,0.147341,-439.114424,-439.105857,-439.104913,-439.14725,32.206,-1768.5186548441,-1779.140499687,-1789.2164117,-1645.983717396 -gdb_68770,CC12COC(=O)C1(C)O2,2.56602,1.73939,1.21679,4.594,68.21,-0.2564,-0.0061,0.2504,1036.1813,0.134391,-458.999613,-458.991079,-458.990134,-459.032487,31.654,-1708.7446575401,-1718.4986574361,-1727.9809459351,-1592.977404657 -gdb_68771,NC12CC1(O)COC2=O,2.53002,1.75694,1.27223,2.5727,64.51,-0.2437,0.0029,0.2466,984.0562,0.124821,-475.041463,-475.033423,-475.032479,-475.073702,30.873,-1586.4017378461,-1595.576546935,-1604.4664669381,-1476.613390715 -gdb_68772,OC12CC1(O)C(=N)OC2,2.53652,1.77045,1.2829,1.0653,66.25,-0.2497,0.0107,0.2604,981.3363,0.123541,-475.016221,-475.007941,-475.006996,-475.048732,31.523,-1570.5621556681,-1579.5863625971,-1588.4756550911,-1460.944490985 -gdb_68773,OC12CC1(O)C(=O)CC2,2.42029,1.74416,1.24459,3.6511,69.45,-0.2367,-0.0219,0.2148,1017.5719,0.134598,-458.974545,-458.966064,-458.96512,-459.007266,32.513,-1693.0142619281,-1702.8015198011,-1712.2844358091,-1577.151000168 -gdb_68774,OC12CC1(O)C(=O)NC2,2.54462,1.74286,1.26355,2.2253,64.87,-0.2485,0.0145,0.263,986.525,0.123797,-475.042146,-475.033696,-475.032752,-475.074964,31.849,-1586.8303264931,-1595.7478568921,-1604.6377768951,-1477.4053070731 -gdb_68775,OC12CC1(O)C(=O)OC2,2.57109,1.75031,1.26792,2.0295,61.21,-0.2588,-0.004,0.2548,969.6404,0.111203,-494.915926,-494.907633,-494.906689,-494.948785,30.662,-1519.8970790081,-1528.024575576,-1536.321499574,-1417.23535159 -gdb_68776,CC1(C)CC2(O)CC12O,2.2988,1.44126,1.32428,2.0522,78.57,-0.2195,0.0634,0.2829,1123.6543,0.179235,-424.195433,-424.185446,-424.184502,-424.229424,38.337,-1967.6140828551,-1980.0111506591,-1991.8660506871,-1826.0618576531 -gdb_68777,CC1(O)CC2(O)CC12O,2.40123,1.45899,1.33121,2.6883,71.85,-0.2213,0.0622,0.2835,1076.6442,0.156123,-460.12662,-460.117162,-460.116218,-460.159852,36.78,-1788.1000731891,-1799.051360257,-1809.720268275,-1659.1865067561 -gdb_68778,CC12CC(C)(C)C1(C)N2,2.27927,1.42452,1.29426,1.7492,89.89,-0.2139,0.0722,0.2861,1198.7472,0.215503,-368.394818,-368.38469,-368.383746,-368.428552,39.706,-2216.792259174,-2231.7671339501,-2245.401021993,-2055.2262619261 -gdb_68779,CC12CC(C)(C)C1(C)O2,2.31395,1.43514,1.29197,1.7749,85.87,-0.2357,0.0799,0.3157,1182.4148,0.202498,-388.283574,-388.273423,-388.272479,-388.317436,39.231,-2159.2565864731,-2173.3284757981,-2186.369367836,-2004.5084745101 -gdb_68780,CC12CC(C)(O)C1(C)N2,2.34916,1.44442,1.30296,0.7883,83.03,-0.2162,0.0751,0.2913,1152.1381,0.191606,-404.32348,-404.31348,-404.312536,-404.357178,38.753,-2035.6937892831,-2048.9712522141,-2061.419148247,-1887.220139811 -gdb_68781,CC12CC(C)(O)C1(C)O2,2.38277,1.45478,1.29988,1.5717,79.06,-0.2391,0.0726,0.3117,1136.1065,0.178573,-424.211326,-424.201306,-424.200362,-424.245154,38.267,-1977.5870833921,-1989.9634433991,-2001.818343427,-1835.9325742231 -gdb_68782,CC12CC1(C)C(C)(C)C2,2.23314,1.40927,1.29413,0.2788,93.05,-0.2344,0.0783,0.3127,1219.9166,0.227117,-352.350679,-352.340479,-352.339535,-352.384436,40.326,-2337.6988107671,-2353.5176851481,-2367.744569196,-2169.7698722591 -gdb_68783,CC12CC1(C)C(C)(C)O2,2.18691,1.50529,1.35915,1.5959,85.91,-0.2212,0.0789,0.3001,1159.3387,0.202435,-388.277532,-388.267361,-388.266417,-388.311408,39.307,-2155.4651770951,-2169.5245162401,-2182.565408278,-2000.725850258 -gdb_68784,CC12CC1(C)C(C)(O)C2,2.30254,1.43044,1.30384,1.027,86.32,-0.2323,0.0743,0.3066,1173.044,0.203176,-388.279824,-388.269735,-388.268791,-388.313592,39.373,-2156.9034277231,-2171.0142226061,-2184.055114644,-2002.0963299141 -gdb_68785,CC12CC1(O)C(C)(C)C2,2.29811,1.41952,1.32123,1.0367,85.94,-0.2358,0.0725,0.3083,1171.0708,0.203113,-388.275757,-388.265652,-388.264708,-388.309544,39.385,-2154.35134862,-2168.452103359,-2181.492995397,-1999.5561734821 -gdb_68786,CC12CC1(O)C(C)(C)O2,2.2497,1.51263,1.38193,1.9035,78.96,-0.2217,0.0693,0.291,1112.5845,0.178723,-424.200376,-424.190429,-424.189484,-424.234097,38.185,-1970.7158598421,-1983.138028006,-1994.992300525,-1828.99420721 -gdb_68787,CC12CC1(O)C(C)(O)C2,2.37615,1.44273,1.3264,2.1428,79.16,-0.2174,0.0642,0.2816,1125.1063,0.179854,-424.206521,-424.196801,-424.195857,-424.240005,37.881,-1974.5719026471,-1987.136515354,-1998.991415382,-1832.701530382 -gdb_68788,CC12CC1(O)CC2(C)C,2.26454,1.42588,1.30757,1.0185,85.76,-0.239,0.0773,0.3163,1168.1556,0.203428,-388.273668,-388.2637,-388.262756,-388.307268,39.227,-2153.040482319,-2167.227205791,-2180.268097829,-1998.1279629981 -gdb_68789,CC12CC1(O)CC2(C)O,2.31717,1.44714,1.31747,1.2072,78.83,-0.2424,0.0699,0.3123,1120.3251,0.179705,-424.203185,-424.193423,-424.192478,-424.23668,38.117,-1972.4785326231,-1985.016789952,-1996.871062471,-1830.615062957 -gdb_68790,CC12CC(C#C)C1(C)N2,2.67419,1.29864,1.12833,1.8207,86.05,-0.2225,0.0509,0.2735,1192.8658,0.168919,-365.949626,-365.940233,-365.939289,-365.983209,36.111,-1938.1155122741,-1949.9973951891,-1961.259299212,-1803.1966847111 -gdb_68791,CC12CC(C#C)C1(C)O2,2.72118,1.30061,1.1182,1.5018,82.13,-0.2425,0.0467,0.2892,1180.8399,0.15591,-385.837625,-385.828236,-385.827292,-385.871314,35.597,-1880.1048152601,-1891.1006554671,-1901.769563485,-1751.9900677841 -gdb_68792,CC12CC(C#N)C1(C)N2,2.67821,1.31005,1.13512,3.887,80.65,-0.2388,0.0313,0.2701,1164.087,0.158694,-382.058303,-382.049273,-382.048329,-382.091736,33.983,-1857.7071365231,-1868.9276249521,-1879.59653297,-1729.0715565771 -gdb_68793,CC12CC(C#N)C1(C)O2,2.72589,1.3107,1.12294,2.9261,76.88,-0.2633,0.0264,0.2897,1153.1353,0.145653,-401.945591,-401.936567,-401.935623,-401.979112,33.486,-1799.25028061,-1809.5859813491,-1819.661893362,-1677.4074855891 -gdb_68794,CC12CC1(C)C(C2)C#C,2.83134,1.25567,1.06197,0.9961,89.68,-0.2433,0.052,0.2953,1240.0131,0.180373,-349.907498,-349.897925,-349.896981,-349.941257,36.844,-2060.283984466,-2072.9420960141,-2084.796996042,-1919.0982245201 -gdb_68795,CC12CC1(C)C(C2)C#N,2.83031,1.26576,1.06793,4.467,84.17,-0.2617,0.0323,0.2939,1210.7824,0.170232,-366.016604,-366.007409,-366.006465,-366.050187,34.683,-1980.144810076,-1992.1509397731,-2003.412843796,-1845.2259825131 -gdb_68796,CC12CC1(C)C(N2)C#N,2.8147,1.2942,1.0748,5.266,80.74,-0.2298,0.019,0.2488,1188.1007,0.158579,-382.048097,-382.038985,-382.038041,-382.081646,34.159,-1851.302779669,-1862.4718123601,-1873.140720378,-1722.7399907671 -gdb_68797,CC12CC1(C)C(O2)C#C,2.79239,1.32195,1.09222,1.9468,82.53,-0.2296,0.0242,0.2539,1187.0425,0.155994,-385.824143,-385.814764,-385.81382,-385.857822,35.448,-1871.6447389221,-1882.6468542191,-1893.315762237,-1743.5237163561 -gdb_68798,CC12CC1(C)C(O2)C#N,2.78671,1.33444,1.09983,4.8227,77.09,-0.2517,0.0031,0.2548,1158.1141,0.145672,-401.930076,-401.921047,-401.920103,-401.963592,33.408,-1789.5144784751,-1799.8470416691,-1809.922953682,-1667.6685459091 -gdb_68799,CC12CC1(N)C(N2)C#N,2.84904,1.30262,1.08067,6.2194,77.44,-0.2173,0.0219,0.2392,1162.7786,0.147524,-398.09146,-398.082404,-398.08146,-398.124945,34.035,-1729.909281092,-1740.2242740341,-1750.300186047,-1607.6837055811 -gdb_68800,CC12CC1(N)C(O2)C#N,2.82042,1.34319,1.10681,5.7811,73.66,-0.2316,0.0057,0.2373,1132.1251,0.134479,-417.973031,-417.96399,-417.963046,-418.006627,33.376,-1667.864956226,-1677.3008090591,-1686.7837250671,-1552.446598347 -gdb_68801,CC12CC1(O)C(C2)C#C,2.95589,1.25333,1.06937,0.7712,82.48,-0.2418,0.0483,0.2901,1196.0987,0.156812,-385.831035,-385.821763,-385.820819,-385.864535,35.641,-1875.96953095,-1887.03878971,-1897.707697728,-1747.736184273 -gdb_68802,CC12CC1(O)C(C2)C#N,2.95448,1.26377,1.07611,3.4723,77.12,-0.2635,0.0284,0.2919,1166.488,0.14668,-401.939843,-401.930973,-401.930029,-401.973135,33.441,-1795.6433588781,-1806.075696003,-1816.151608016,-1673.656864296 -gdb_68803,CC12CC1(O)C(N2)C#C,2.92299,1.28508,1.07802,1.0449,79.28,-0.217,0.0348,0.2517,1171.9216,0.145341,-401.863299,-401.854181,-401.853237,-401.89666,34.967,-1747.6113099821,-1757.888024875,-1767.963936888,-1625.668113521 -gdb_68804,CC12CC1(O)C(N2)C#N,2.91876,1.2962,1.0851,4.2253,73.87,-0.2356,0.0148,0.2504,1142.7024,0.135083,-417.970828,-417.962089,-417.961145,-418.003995,32.862,-1666.4825538991,-1676.10791445,-1685.590830458,-1550.794994659 -gdb_68805,CC12CC1(O)C(O2)C#C,2.89578,1.32209,1.1013,2.0849,75.55,-0.2301,0.0194,0.2495,1142.2361,0.132501,-421.745769,-421.736756,-421.735812,-421.779071,34.182,-1686.1311157071,-1695.585166301,-1705.0680823091,-1570.888460348 -gdb_68806,CC12CC1(O)C(O2)C#N,2.8907,1.33514,1.10995,4.0029,70.23,-0.2526,-0.002,0.2506,1112.7987,0.122188,-437.851325,-437.842687,-437.841743,-437.884432,32.096,-1603.764284367,-1612.564470583,-1621.4543905861,-1494.77663872 -gdb_68807,CC12CC1(O)CC2C#C,2.69856,1.30084,1.13939,1.582,82.36,-0.2439,0.0507,0.2946,1161.6011,0.156718,-385.829529,-385.820263,-385.819319,-385.86299,35.672,-1875.024502396,-1886.0975262101,-1896.766434228,-1746.7666828681 -gdb_68808,CC12CC1(O)CC2C#N,2.70378,1.31178,1.1459,5.0175,76.94,-0.2622,0.0312,0.2933,1133.2096,0.146572,-401.937864,-401.928981,-401.928037,-401.971147,33.493,-1794.4015185671,-1804.8256980751,-1814.901610088,-1672.409376404 -gdb_68809,NC12CC1(O)CC2C#N,2.70009,1.33635,1.1603,3.9741,73.49,-0.2314,0.0279,0.2593,1104.1377,0.135614,-417.983061,-417.974231,-417.973287,-418.016541,33.076,-1674.1588714961,-1683.727128728,-1693.210044736,-1558.667722573 -gdb_68810,OC12CC1(O)C(C2)C#C,2.91182,1.27951,1.07966,1.8333,74.88,-0.2284,0.0466,0.2751,1142.3012,0.132889,-421.750441,-421.7413,-421.740356,-421.784044,34.598,-1689.0628377551,-1698.436567197,-1707.919483205,-1574.0090626051 -gdb_68811,OC12CC1(O)C(C2)C#N,2.90388,1.29161,1.0871,3.2266,69.76,-0.2457,0.0277,0.2734,1113.0849,0.122642,-437.859011,-437.850192,-437.849248,-437.892677,32.432,-1608.5873185411,-1617.273925628,-1626.163845631,-1499.950450425 -gdb_68812,CC12CC(C=O)C1(C)N2,2.78603,1.20598,1.03736,3.7126,80.94,-0.2295,-0.0228,0.2067,1237.7791,0.168874,-403.125614,-403.116222,-403.115278,-403.159824,34.904,-1911.8737134031,-1923.7555963181,-1935.017500341,-1777.0923103111 -gdb_68813,CC12CC(C=O)C1(C)O2,2.84692,1.20695,1.02858,2.9403,77.28,-0.2468,-0.0275,0.2193,1225.272,0.155877,-423.013551,-423.004175,-423.00323,-423.047809,34.405,-1853.8241108311,-1864.827481146,-1875.495761655,-1725.810392304 -gdb_68814,CC12CC1(C)C(C2)C=O,2.88897,1.15884,0.98858,3.189,84.21,-0.2319,-0.0204,0.2115,1287.7978,0.180389,-387.0832,-387.073605,-387.072661,-387.117674,35.722,-2033.862718021,-2046.5063968621,-2058.36129689,-1892.8696033381 -gdb_68815,CC12CC1(C)C(O2)C=O,2.84751,1.26278,1.05018,3.1483,76.81,-0.2417,-0.0337,0.208,1204.7071,0.155882,-423.001657,-422.99223,-422.991285,-423.035974,34.417,-1846.3605187851,-1857.3318861411,-1868.00016665,-1718.3838232891 -gdb_68816,CC12CC1(C)N(C2)C=O,2.84638,1.25706,1.03319,4.4104,82.04,-0.2285,0.0272,0.2557,1230.6263,0.169474,-403.149541,-403.140201,-403.139257,-403.183565,34.589,-1926.888121246,-1938.8026346291,-1950.064538652,-1791.9900014801 -gdb_68817,CC12CC1(O)C(C2)C=O,2.85014,1.30929,1.11203,1.7103,76.42,-0.2372,-0.0237,0.2135,1160.2048,0.156721,-423.007902,-422.99866,-422.997715,-423.04185,34.351,-1850.2793124901,-1861.366769011,-1872.0350495201,-1722.071066173 -gdb_68818,CC12CC1(O)C(N2)C=O,2.89124,1.32484,1.10106,2.0225,72.85,-0.2254,-0.0273,0.1981,1143.5188,0.145137,-439.041599,-439.032443,-439.031498,-439.075642,33.81,-1722.8203119191,-1733.072553961,-1743.147838465,-1601.0490529241 -gdb_68819,CC12CC1(O)C(O2)C=O,2.6626,1.40528,1.15023,3.2655,70.41,-0.2372,-0.0301,0.2072,1106.3208,0.132456,-458.922441,-458.913489,-458.912545,-458.956016,32.918,-1660.3185329921,-1669.8102341261,-1679.2931501341,-1544.991163918 -gdb_68820,CC12CC1(O)CC2C=O,2.78193,1.20727,1.03856,1.9703,77,-0.2415,-0.0252,0.2164,1208.3704,0.156972,-423.006942,-422.997827,-422.996883,-423.040864,34.202,-1849.6769038501,-1860.844054014,-1871.5129620321,-1721.452342299 -gdb_68821,CC12CC1(O)CN2C=O,2.90455,1.26666,1.04336,4.1934,74.74,-0.2306,0.0232,0.2538,1176.1911,0.145866,-439.070562,-439.061532,-439.060587,-439.104284,33.395,-1740.9948550861,-1751.326163262,-1761.401447766,-1619.022165702 -gdb_68822,OC12CC1(O)C(C2)C=O,2.83706,1.32969,1.1199,0.6188,68.87,-0.2267,-0.0275,0.1992,1107.4776,0.13295,-458.92719,-458.918145,-458.917201,-458.961073,33.233,-1663.2985732331,-1672.73191603,-1682.214832038,-1548.164476931 -gdb_68823,CC12CC1(C)C1(CC1)C2,2.62932,1.40705,1.19886,0.3913,90.8,-0.2293,0.0872,0.3165,1191.2053,0.204712,-351.126242,-351.116945,-351.116001,-351.159488,36.786,-2197.205193248,-2211.8136027681,-2224.854494806,-2042.3265594131 -gdb_68824,CC12CC1(C)C1(CC1)O2,2.55291,1.50248,1.25358,1.652,83.62,-0.219,0.0819,0.3009,1133,0.180181,-387.046385,-387.03724,-387.036295,-387.079573,35.636,-2010.7609741861,-2023.6870320771,-2035.541304596,-1868.9608829291 -gdb_68825,CC12CC1(C)C1(CO1)C2,2.68382,1.43072,1.21414,1.6332,83.6,-0.2401,0.0867,0.3268,1144.1704,0.180707,-387.0527,-387.043603,-387.042658,-387.085935,35.178,-2014.7236935211,-2027.6798718441,-2039.534144363,-1872.9530951871 -gdb_68826,CC12CC1(O)C1(CC1)C2,2.70308,1.4202,1.2189,1.0515,83.89,-0.2292,0.0734,0.3026,1144.2091,0.181152,-387.049718,-387.040654,-387.03971,-387.082821,35.595,-2012.852461683,-2025.8293478031,-2037.684247831,-1870.9990321611 -gdb_68827,CC12CC1(O)C1(CC1)O2,2.62609,1.51205,1.26821,1.9286,76.83,-0.2218,0.0688,0.2906,1088.3211,0.156646,-422.96777,-422.95893,-422.957985,-423.000691,34.392,-1825.096121302,-1836.435836441,-1847.1041169501,-1696.243423242 -gdb_68828,CC12CC1(O)C1(CN1)C2,2.73776,1.43899,1.23192,2.5238,80.29,-0.2258,0.0619,0.2877,1115.3225,0.170161,-403.09224,-403.083398,-403.082454,-403.12516,34.544,-1890.9312280371,-1903.158240902,-1914.420144925,-1755.340338335 -gdb_68829,CC12CC1(O)C1(CO1)C2,2.76633,1.45419,1.23968,1.2553,76.76,-0.2246,0.0811,0.3058,1093.4366,0.15763,-422.976993,-422.968386,-422.967441,-423.009754,33.547,-1830.8836368091,-1842.369561545,-1853.0378420541,-1701.930537309 -gdb_68830,CC12CC1(O)CC21CC1,2.67888,1.42133,1.20951,1.0418,83.42,-0.233,0.0804,0.3134,1138.8191,0.181112,-387.048879,-387.039843,-387.038899,-387.081912,35.627,-2012.325981632,-2025.3204380041,-2037.175338032,-1870.42862648 -gdb_68831,CC12CC1(O)CC21CN1,2.71195,1.43471,1.21543,1.3034,79.71,-0.2313,0.0713,0.3026,1112.6413,0.169975,-403.091496,-403.082614,-403.081669,-403.124455,34.687,-1890.4643613411,-1902.666273846,-1913.92755036,-1754.89794449 -gdb_68832,CC12CC1(O)CC21CO1,2.73345,1.44158,1.21411,1.4044,76.05,-0.2476,0.0745,0.3221,1095.7935,0.157214,-422.975046,-422.966264,-422.96532,-423.007983,33.934,-1829.6618767861,-1841.0379874471,-1851.7068954651,-1700.8192188701 -gdb_68833,CC12CC3(CC3)C1(C)N2,2.69509,1.41936,1.19233,1.8229,87.52,-0.2124,0.0743,0.2868,1173.0306,0.193285,-367.166848,-367.157676,-367.156732,-367.200004,36.061,-2074.0816523581,-2087.8793202501,-2100.327216283,-1925.5239166801 -gdb_68834,CC12CC3(CC3)C1(C)O2,2.74738,1.42822,1.18634,1.8113,83.53,-0.2349,0.0855,0.3204,1158.1426,0.180312,-387.055232,-387.046059,-387.045115,-387.08849,35.563,-2016.3125463091,-2029.2210339481,-2041.075933976,-1874.5563806821 -gdb_68835,CC12CC3(CN3)C1(C)N2,2.72844,1.43152,1.20027,1.4793,83.94,-0.2144,0.0765,0.2909,1147.5228,0.18205,-383.209542,-383.200478,-383.199534,-383.242702,35.179,-1952.26835026,-1965.244608871,-1977.099508899,-1810.0904985851 -gdb_68836,CC12CC3(CN3)C1(C)O2,2.78053,1.43951,1.19305,1.7456,79.97,-0.2326,0.0802,0.3128,1133.3251,0.169082,-403.097038,-403.087987,-403.087043,-403.130281,34.661,-1893.942016219,-1906.0378797031,-1917.299783726,-1758.5538119241 -gdb_68837,CC12CC3(CO3)C1(C)N2,2.75516,1.44062,1.20593,1.6298,80.17,-0.2223,0.0728,0.2952,1126.5504,0.169224,-403.092801,-403.083817,-403.082873,-403.125954,34.484,-1891.2832605861,-1903.4211671731,-1914.683071196,-1755.838580481 -gdb_68838,CC12CC3(CO3)C1(C)O2,2.80648,1.44793,1.1976,0.6951,76.25,-0.2427,0.0826,0.3253,1112.8989,0.156263,-422.97986,-422.97089,-422.969946,-423.013103,33.953,-1832.682705112,-1843.9408440811,-1854.609752099,-1704.0320649501 -gdb_68839,OC12CC1(O)C1(CC1)C2,2.74503,1.43249,1.21885,1.3105,76.43,-0.2256,0.0667,0.2923,1096.0683,0.157754,-422.97154,-422.962865,-422.961921,-423.004237,34.253,-1827.4618302321,-1838.9050843561,-1849.573992374,-1698.468570156 -gdb_68840,OC12CC1(O)C1(CN1)C2,2.78939,1.4467,1.23231,1.5869,72.66,-0.2311,0.0535,0.2847,1067.7478,0.146486,-439.01315,-439.004562,-439.003618,-439.045839,33.408,-1704.9683083781,-1715.5769755321,-1725.652887545,-1582.347402197 -gdb_68841,OC12CC1(O)C1(CO1)C2,2.81747,1.46538,1.238,2.4323,69.38,-0.2277,0.0679,0.2956,1046.7878,0.133836,-458.896664,-458.888281,-458.887336,-458.929221,32.487,-1644.1432334991,-1653.991987254,-1663.474275753,-1528.177060263 -gdb_68842,CC12CC1(C)C1CC1C2,2.30938,1.75568,1.35103,0.0175,88.56,-0.244,0.0896,0.3336,1093.7023,0.206624,-351.157258,-351.148625,-351.147681,-351.189624,35.24,-2216.6680123921,-2231.6930878881,-2244.733979926,-2061.237170637 -gdb_68843,CC12CC1(C)C1CC1O2,2.32709,1.84764,1.41124,1.3018,81.32,-0.215,0.0894,0.3044,1037.1312,0.181932,-387.073804,-387.065308,-387.064364,-387.106132,34.135,-2027.9666434571,-2041.2999546891,-2053.154854717,-1885.6268944601 -gdb_68844,CC12CC1(C)C1CN1C2,2.35023,1.77834,1.37338,1.6372,84.99,-0.2251,0.0828,0.3078,1065.4042,0.194911,-367.192775,-367.184249,-367.183305,-367.22512,34.308,-2090.351078201,-2104.5541169071,-2117.00201294,-1941.2844327241 -gdb_68845,CC12CC1(C)C1OC1C2,2.34587,1.79494,1.37356,1.7086,81.32,-0.2533,0.0862,0.3394,1048.6307,0.182489,-387.083413,-387.07499,-387.074046,-387.115708,33.672,-2033.9963774381,-2047.3754968271,-2059.230396855,-1891.6359206441 -gdb_68846,CC12CC1(C)N1CC1C2,2.33876,1.82261,1.39023,1.3976,85.1,-0.2137,0.0848,0.2985,1056.8691,0.194844,-367.194501,-367.18604,-367.185096,-367.226695,34.359,-2091.434158735,-2105.6779855261,-2118.125881559,-1942.2727593991 -gdb_68847,CC12CC1(O)C1CC1C2,2.39566,1.76696,1.38786,1.286,81.41,-0.2452,0.0799,0.3251,1040.9273,0.182909,-387.081332,-387.072914,-387.07197,-387.113542,34.142,-2032.690531209,-2046.0727881431,-2057.927688171,-1890.27673615 -gdb_68848,CC12CC1(O)C1CC1O2,2.40996,1.86148,1.44744,2.0174,74.36,-0.2208,0.0748,0.2956,985.5134,0.158283,-422.996807,-422.988572,-422.987628,-423.028918,32.963,-1843.3171001351,-1855.036458219,-1865.705366237,-1713.956119785 -gdb_68849,CC12CC1(O)C1CN1C2,2.4379,1.7883,1.40912,1.3881,77.84,-0.2278,0.0703,0.2981,1013.4994,0.17119,-403.115496,-403.107194,-403.10625,-403.147666,33.209,-1905.5245773411,-1918.090445066,-1929.352349089,-1769.463055889 -gdb_68850,CC12CC1(O)C1NC1C2,2.39993,1.80393,1.40615,1.8474,77.87,-0.2299,0.079,0.3088,1014.4988,0.171969,-403.124959,-403.116855,-403.115911,-403.156921,32.959,-1911.4626950081,-1924.152809515,-1935.414713538,-1775.270651684 -gdb_68851,CC12CC1(O)C1OC1C2,2.41511,1.81425,1.40797,1.35,73.89,-0.2407,0.0728,0.3136,996.5887,0.159095,-423.007899,-422.999871,-422.998927,-423.039824,32.275,-1850.2774299631,-1862.12668241,-1872.795590428,-1720.799732939 -gdb_68852,CC12CC1(O)CC1CC21,2.3867,1.77272,1.37685,1.2841,81.47,-0.2424,0.0801,0.3225,1041.7245,0.183,-387.081609,-387.07324,-387.072296,-387.113745,34.095,-2032.8643512021,-2046.2773560771,-2058.132256105,-1890.404120477 -gdb_68853,CC12CC1(O)CC1CN21,2.4046,1.84651,1.41551,1.6706,78.06,-0.2161,0.0753,0.2914,1005.5873,0.171215,-403.117921,-403.109746,-403.108802,-403.149864,33.191,-1907.0462866661,-1919.691848034,-1930.953752057,-1770.842320671 -gdb_68854,CC12CC1(O)CC1NC21,2.41565,1.79487,1.38892,2.4098,78.3,-0.2374,0.0806,0.318,1018.0319,0.171677,-403.12274,-403.114527,-403.113582,-403.154764,33.24,-1910.0702525371,-1922.691968563,-1933.953245077,-1773.917114771 -gdb_68855,CC12CC1(O)CC1OC21,2.42839,1.81089,1.39805,2.8379,74.27,-0.2494,0.0747,0.3242,997.559,0.158882,-423.006712,-422.998583,-422.997639,-423.038723,32.486,-1849.5325767801,-1861.318450818,-1871.987358836,-1720.10884553 -gdb_68856,CC12CC1(O)CN1CC21,2.42957,1.79409,1.40042,1.3376,77.9,-0.2229,0.0724,0.2953,1013.7982,0.171288,-403.116056,-403.107794,-403.10685,-403.148171,33.164,-1905.8759823811,-1918.466950466,-1929.728854489,-1769.779947934 -gdb_68857,CC12CC3CC3C1(C)O2,2.39742,1.79241,1.33697,1.6835,81.2,-0.2478,0.0904,0.3382,1060.3956,0.182143,-387.090786,-387.082261,-387.081317,-387.123201,34.015,-2038.623001295,-2051.9381147661,-2063.793014794,-1896.3378455811 -gdb_68858,CC12CC3NC3C1(C)N2,2.38409,1.80203,1.35975,0.4913,81.83,-0.2266,0.0834,0.31,1049.8119,0.183899,-383.243942,-383.235584,-383.23464,-383.276135,33.652,-1973.85465986,-1987.2739398251,-1999.128839853,-1831.070006982 -gdb_68859,CC12CC3NC3C1(C)O2,2.42093,1.81652,1.35032,1.2771,77.92,-0.2417,0.0798,0.3214,1036.1033,0.170864,-403.13171,-403.123336,-403.122392,-403.164029,33.16,-1915.699008267,-1928.2196953441,-1939.481599367,-1779.7309856561 -gdb_68860,CC12CC3OC3C1(C)N2,2.39802,1.81605,1.36552,1.6289,77.84,-0.2344,0.0769,0.3113,1030.2047,0.171091,-403.127427,-403.119153,-403.118209,-403.159599,32.909,-1913.0113872201,-1925.594825197,-1936.85672922,-1776.951120786 -gdb_68861,CC12CC3OC3C1(C)O2,2.43489,1.82947,1.35524,0.5931,73.95,-0.2543,0.0764,0.3307,1016.8525,0.15805,-423.014365,-423.006077,-423.005133,-423.046659,32.424,-1854.3349031571,-1866.021003264,-1876.689911282,-1725.088756954 -gdb_68862,CC12CN3CC3C1(C)N2,2.40174,1.80221,1.36768,3.0331,81.71,-0.2208,0.0731,0.2939,1046.0869,0.18347,-383.236528,-383.228163,-383.227219,-383.268728,33.542,-1969.2023081341,-1982.6171955361,-1994.472095564,-1826.422047819 -gdb_68863,CC12CN3CC3C1(C)O2,2.44235,1.81676,1.35734,2.6281,77.78,-0.2307,0.0818,0.3125,1032.5193,0.170409,-403.124483,-403.116091,-403.115147,-403.156829,33.073,-1911.164000724,-1923.673392639,-1934.935296662,-1775.2129208561 -gdb_68864,OC12CC1(O)C1CC1C2,2.48738,1.78726,1.42573,2.3033,73.92,-0.2312,0.0632,0.2944,985.4608,0.159471,-423.004477,-422.996487,-422.995543,-423.036247,32.736,-1848.1300941651,-1860.003191954,-1870.672099972,-1718.5551332461 -gdb_68865,OC12CC1(O)C1CN1C2,2.52738,1.81072,1.45398,2.4532,70.5,-0.2318,0.0545,0.2863,956.866,0.147742,-439.037589,-439.029721,-439.028777,-439.069312,31.805,-1720.3040008291,-1731.364474463,-1741.440386476,-1597.076920954 -gdb_68866,OC12CC1(O)C1NC1C2,2.48235,1.83223,1.44742,2.7162,70.52,-0.2243,0.0678,0.292,958.2696,0.148453,-439.047017,-439.039303,-439.038359,-439.078614,31.532,-1726.2201556811,-1737.377265701,-1747.453177714,-1602.9140096721 -gdb_68867,OC12CC1(O)C1OC1C2,2.49524,1.84238,1.4478,1.3293,66.62,-0.232,0.0572,0.2892,941.2294,0.135527,-458.929385,-458.921723,-458.920779,-458.960985,30.887,-1664.6759554881,-1674.977143232,-1684.46005924,-1548.109256139 -gdb_68868,CC12CC1(C)C1CC2C1,2.30359,1.8232,1.53377,0.158,88.64,-0.2343,0.0887,0.323,1040.451,0.207197,-351.128717,-351.120495,-351.119551,-351.160639,34.193,-2198.758278023,-2214.0412597181,-2227.082151756,-2043.0488222721 -gdb_68869,CC12CC1(C)C1CC2O1,2.33462,1.85547,1.55588,1.7625,81.19,-0.2407,0.0841,0.3248,1000.415,0.1828,-387.054115,-387.045974,-387.04503,-387.086112,32.953,-2015.6116187561,-2029.1676956831,-2041.022595711,-1873.0641642801 -gdb_68870,CC12CC1(O)C1CC2C1,2.39253,1.83169,1.57434,1.1243,81.5,-0.2357,0.0814,0.3172,988.7898,0.183858,-387.052196,-387.044312,-387.043368,-387.083792,32.897,-2014.407428985,-2028.124775725,-2039.979675753,-1871.6083434001 -gdb_68871,CC12CC1(O)C1CC2O1,2.40406,1.86665,1.58336,2.3772,73.79,-0.2292,0.0591,0.2883,951.9225,0.159262,-422.97505,-422.967241,-422.966297,-423.006712,31.715,-1829.6643868221,-1841.65106374,-1852.319971758,-1700.021654931 -gdb_68872,CC12NC1(C)C1CC2O1,2.36035,1.88672,1.53961,2.1382,77.39,-0.2425,0.0772,0.3196,984.1385,0.171533,-403.10143,-403.09338,-403.092436,-403.1335,32.073,-1896.698035747,-1909.4220357401,-1920.683939763,-1760.5737633951 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-gdb_68885,CC12OC1(C)C1OCC21,2.39821,1.78926,1.36147,1.4681,74.68,-0.2418,0.0752,0.317,1024.6969,0.157994,-422.980175,-422.971841,-422.970897,-423.012645,32.105,-1832.880370447,-1844.5376051401,-1855.206513158,-1703.7446658281 -gdb_68886,OC12CC1(O)C1CCC21,2.35297,1.8071,1.40417,2.202,75.21,-0.2366,0.076,0.3126,1003.0927,0.158972,-422.975238,-422.966986,-422.966041,-423.00751,32.744,-1829.782358514,-1841.491048945,-1852.159329454,-1700.5224071131 -gdb_68887,OC12CC1(O)C1OCC21,2.38989,1.86936,1.42768,2.6328,67.8,-0.2311,0.0662,0.2973,954.1229,0.135605,-458.89844,-458.890669,-458.889725,-458.930318,30.596,-1645.2576894831,-1655.490478746,-1664.973394754,-1528.865437636 -gdb_68888,CC12CC1(C)C=CCC2,2.3119,1.71899,1.19961,0.3297,91.06,-0.2182,0.0252,0.2435,1149.8774,0.206613,-351.171228,-351.162323,-351.161379,-351.203872,35.963,-2225.434313122,-2240.2887061701,-2253.329598208,-2070.177918869 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-gdb_68921,CC12CC1(C)OCCC2,2.19501,1.74755,1.22154,1.1775,85.21,-0.2191,0.0822,0.3012,1144.3592,0.206115,-388.292292,-388.283248,-388.282304,-388.325267,36.056,-2164.727209935,-2179.4937517231,-2192.534643761,-2009.4224974891 -gdb_68922,CC12CC1(C)OCCO2,2.20627,1.86027,1.28335,0.4405,78.61,-0.2241,0.0791,0.3032,1078.9832,0.181523,-424.21185,-424.202965,-424.202021,-424.244724,34.834,-1977.9158981081,-1991.0044808301,-2002.859380858,-1835.6627453531 -gdb_68923,CC12CC1(C)OCOC2,2.26086,1.78836,1.25972,1.6346,77.87,-0.2329,0.0809,0.3137,1087.9264,0.182474,-424.215011,-424.206284,-424.20534,-424.247764,34.229,-1979.8994540571,-1993.087183201,-2004.942083229,-1837.5703727131 -gdb_68924,CC12CC1(O)CCCC2,2.24548,1.6655,1.19342,1.2596,85.12,-0.2429,0.082,0.3249,1153.5234,0.206684,-388.301568,-388.292596,-388.291652,-388.334387,36.241,-2170.547983419,-2185.3597058551,-2198.400597893,-2015.145379569 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-gdb_68929,CC12CCCCC1(C)O2,2.25507,1.70658,1.16643,1.6721,85.05,-0.2498,0.0847,0.3345,1168.9689,0.205975,-388.31275,-388.303581,-388.302637,-388.345972,36.129,-2177.5647890571,-2192.2528922201,-2205.293784258,-2022.4150713341 -gdb_68930,CC12CCOCC1(C)N2,2.28573,1.72215,1.19942,2.1254,82,-0.2323,0.0742,0.3065,1129.6936,0.19515,-404.339727,-404.330875,-404.329931,-404.372518,34.99,-2045.888928006,-2059.886771269,-2072.334667302,-1896.846127871 -gdb_68931,CC12CCOCC1(C)O2,2.32398,1.74451,1.19677,1.3852,78.14,-0.2457,0.0874,0.3332,1112.7579,0.181963,-424.228856,-424.219934,-424.21899,-424.261863,34.575,-1988.5873161621,-2001.6526810511,-2013.5075810791,-1846.417622104 -gdb_68932,OC12CC1(O)CCCC2,2.32218,1.68262,1.22366,2.3566,77.54,-0.228,0.0658,0.2938,1096.7515,0.183286,-424.228068,-424.219569,-424.218625,-424.260426,34.735,-1988.0928390701,-2001.423640266,-2013.278540294,-1845.515891671 -gdb_68933,OC12CC1(O)COCC2,2.40768,1.72641,1.25948,2.5682,70.67,-0.2345,0.0599,0.2944,1038.6099,0.159398,-460.144867,-460.136589,-460.135645,-460.177125,33.125,-1799.5502299121,-1811.2419776001,-1821.9108856181,-1670.025469713 -gdb_68934,CC12CC(=O)C1(N2)C=O,2.13683,1.70022,1.15411,4.949,72.09,-0.2446,-0.0429,0.2017,1079.9243,0.122177,-437.873723,-437.86519,-437.864245,-437.9071,31.097,-1617.8192309491,-1626.68530561,-1635.574598104,-1509.001012732 -gdb_68935,CC12CC(=O)C1(O2)C=O,2.12728,1.73232,1.14034,4.8553,68.48,-0.2516,-0.0544,0.1972,1070.3441,0.108895,-457.749821,-457.741288,-457.740344,-457.783239,30.706,-1552.3405493261,-1560.318071243,-1568.614995241,-1450.285623111 -gdb_68936,CC12CC1(C=O)C(=N)O2,2.26187,1.68663,1.17783,2.5026,72.73,-0.2601,-0.041,0.219,1060.1047,0.122351,-437.876778,-437.868348,-437.867404,-437.909878,31.025,-1619.7362709441,-1628.6669790321,-1637.5568990351,-1510.744232734 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-gdb_68941,CC12CC1(C=O)C1CC21,2.55333,1.60446,1.34338,2.9961,80.69,-0.2414,-0.0232,0.2181,1037.9469,0.158592,-385.866519,-385.85827,-385.857326,-385.899008,32.017,-1898.236060306,-1909.9472607731,-1920.616168791,-1769.36830203 -gdb_68942,CC12CC1(C=O)C1CN21,2.64524,1.59283,1.34353,1.9312,77.78,-0.2364,-0.0271,0.2093,1018.3526,0.146777,-401.90324,-401.895118,-401.894173,-401.935671,31.227,-1772.674646951,-1783.5763608081,-1793.651645312,-1650.1478671201 -gdb_68943,CC12CC1(C=O)C1NC21,2.58885,1.61469,1.35848,3.8737,77.32,-0.2356,-0.0227,0.2129,1014.3829,0.14714,-401.90312,-401.894985,-401.894041,-401.935571,31.242,-1772.5993458711,-1783.4929021111,-1793.568814124,-1650.08511622 -gdb_68944,CC12CC1(C=O)C1OC21,2.61526,1.61481,1.35718,2.8278,72.89,-0.2487,-0.0308,0.2178,997.4857,0.134284,-421.783776,-421.775709,-421.774765,-421.816223,30.58,-1709.9808502701,-1720.0285243781,-1729.5114403861,-1594.201674716 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-gdb_68973,OC12CC1(C=CC2)C#N,2.61534,1.64311,1.24632,3.9512,74.97,-0.245,-0.0083,0.2367,1013.3575,0.12418,-400.757008,-400.749016,-400.748072,-400.789403,30.613,-1681.2553707771,-1690.461555316,-1699.351475319,-1572.0769623941 -gdb_68974,CC12CC1(CC#C)CC2,3.2401,1.0678,0.94458,0.8749,89.14,-0.2415,0.0551,0.2966,1335.8911,0.180841,-349.902065,-349.892643,-349.891699,-349.936331,36.038,-2056.874728069,-2069.6275934761,-2081.482493504,-1916.0071151861 -gdb_68975,CC12CC1(CC#C)CO2,3.51139,1.04348,0.94466,1.3814,81.65,-0.2298,0.0479,0.2778,1301.7677,0.156706,-385.818812,-385.809621,-385.808677,-385.853043,34.559,-1868.299488443,-1879.4195754321,-1890.08848345,-1740.5248508451 -gdb_68976,CC12CC1(CC#C)OC2,2.76796,1.31933,1.06486,1.4635,80.6,-0.2305,0.0472,0.2777,1184.217,0.156779,-385.819306,-385.810173,-385.809229,-385.853143,34.521,-1868.609477889,-1879.7659604001,-1890.434868418,-1740.5876017451 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-gdb_68993,CC12CC1(CO2)C1CO1,2.99294,1.24574,1.15224,2.2941,76.31,-0.2301,0.0715,0.3016,1159.7331,0.157792,-422.962702,-422.954137,-422.953193,-422.996162,32.248,-1821.91590569,-1833.4281858041,-1844.097093822,-1693.4014349811 -gdb_68994,CC12CC1(CO2)N1CC1,2.98171,1.34887,1.12761,2.2282,79.92,-0.2236,0.078,0.3016,1157.4336,0.169736,-403.070916,-403.062254,-403.06131,-403.104609,33.162,-1877.5502261211,-1889.8901906061,-1901.152094629,-1742.444400876 -gdb_68995,CC12CC1(OC2)C1CC1,2.9093,1.26621,1.16882,1.6684,83.67,-0.219,0.0792,0.2982,1193.6227,0.181842,-387.040887,-387.032095,-387.031151,-387.074393,33.934,-2007.310929704,-2020.4584982721,-2032.3133983,-1865.710386309 -gdb_68996,CC12CC1(OC2)C1CN1,2.94514,1.28416,1.18292,2.0862,80.06,-0.2252,0.0705,0.2957,1161.2151,0.170942,-403.082195,-403.073599,-403.072654,-403.115476,32.837,-1884.6279001321,-1897.009280211,-1908.270556725,-1749.263541179 -gdb_68997,CC12CC1(OC2)C1CO1,2.86548,1.32892,1.19904,1.9813,76.58,-0.2313,0.064,0.2953,1133.2318,0.157974,-422.961549,-422.95304,-422.952096,-422.99485,32.109,-1821.1923878131,-1832.739808431,-1843.408716449,-1692.578143173 -gdb_68998,CC12CCC1(N2)C1CN1,2.87063,1.36793,1.10092,2.6443,83.34,-0.2301,0.0771,0.3073,1185.0102,0.183805,-383.212495,-383.203873,-383.202929,-383.245636,33.411,-1954.121384337,-1967.3750019261,-1979.229901954,-1811.9316099911 -gdb_68999,CC12CCC1(N2)C1CO1,2.95064,1.23565,1.10294,2.5015,79.75,-0.2475,0.0758,0.3234,1199.4696,0.170554,-403.090262,-403.08161,-403.080666,-403.123869,32.905,-1889.690015235,-1902.0362548101,-1913.298158833,-1754.5302242161 -gdb_69000,CC12CCC1(O2)C1CC1,2.94479,1.2387,1.09423,1.8325,83.46,-0.2303,0.0874,0.3177,1229.8097,0.181558,-387.052555,-387.043703,-387.042759,-387.08613,34.218,-2014.632704716,-2027.7426227441,-2039.597522772,-1873.0754594421 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-gdb_69297,CC12NC1C(C#C)C2=O,3.13305,1.32367,1.0469,3.8842,77.05,-0.2321,-0.0231,0.209,1145.1996,0.121937,-400.684802,-400.676134,-400.675189,-400.718112,32.188,-1635.945455923,-1644.7274443781,-1653.616736872,-1527.3412182751 -gdb_69298,CC12OC1C(C#C)C2=O,3.16285,1.33718,1.0588,2.8842,73.23,-0.2388,-0.0346,0.2042,1123.2332,0.109108,-420.568164,-420.55956,-420.558616,-420.60151,31.482,-1575.0249996761,-1582.9585959631,-1591.255519961,-1473.180916485 -gdb_69299,OC12CC1C(C#C)C2=O,3.06965,1.35141,1.06323,3.0992,72.78,-0.2349,-0.0202,0.2148,1101.8115,0.109882,-420.571469,-420.562995,-420.562051,-420.604522,31.723,-1577.098916921,-1585.114089378,-1593.411013376,-1475.0709735931 -gdb_69300,CC1(C)C2CC2(O)C1=O,2.45411,1.5408,1.23892,2.4553,76.61,-0.2385,-0.0106,0.2279,1094.2183,0.156869,-423.021177,-423.01191,-423.010966,-423.05464,35.213,-1858.6094944651,-1869.6812632611,-1880.350171279,-1730.0969062831 -gdb_69301,CC1(O)C2CC2(O)C1=O,2.5645,1.5833,1.22858,1.8021,69.89,-0.2456,-0.0161,0.2296,1046.4728,0.133374,-458.947831,-458.938985,-458.938041,-458.980892,33.789,-1676.2509865021,-1685.80920359,-1695.292119598,-1560.601077802 -gdb_69302,CC12CC1C(C)(C)C2=O,2.38786,1.49115,1.26178,2.9633,83.43,-0.2295,-0.005,0.2245,1144.4484,0.180239,-387.098901,-387.089174,-387.08823,-387.132801,36.603,-2043.7152368301,-2056.2760844831,-2068.130984511,-1902.361931981 -gdb_69303,CC12CC1C(C)(O)C2=O,2.43399,1.51893,1.26548,2.0591,76.35,-0.225,-0.0111,0.2138,1098.533,0.156608,-423.026157,-423.016683,-423.015738,-423.059888,35.426,-1861.7344892851,-1872.6763637181,-1883.344644227,-1733.3900735151 -gdb_69304,CC12CN1C(C)(C)C2=O,2.37578,1.55496,1.30426,1.8466,80.11,-0.2339,-0.0176,0.2164,1105.4968,0.168271,-403.139479,-403.129829,-403.128885,-403.173397,35.896,-1920.574125688,-1932.294111281,-1943.556015304,-1785.6094899681 -gdb_69305,CC12NC1C(C)(C)C2=O,2.41868,1.50106,1.26525,3.5234,80.05,-0.2278,-0.0125,0.2153,1125.1021,0.168551,-403.135031,-403.125418,-403.124474,-403.168826,35.955,-1917.7829656561,-1929.5261690821,-1940.788073105,-1782.7411463291 -gdb_69306,CC12NC1C(C)(O)C2=O,2.45703,1.50997,1.28027,3.0886,72.86,-0.2263,-0.0214,0.2048,1080.4024,0.144363,-439.056601,-439.046975,-439.046031,-439.090783,35.041,-1732.234201937,-1742.191514749,-1752.267426762,-1610.550166693 -gdb_69307,CC12OC1C(C)(C)C2=O,2.4544,1.49663,1.27097,2.705,76.07,-0.234,-0.0234,0.2106,1109.1078,0.15569,-423.018825,-423.009255,-423.008311,-423.052667,35.308,-1857.1335932971,-1868.0152268661,-1878.684134884,-1728.858831026 -gdb_69308,CC12OC1C(C)(O)C2=O,2.4978,1.50528,1.28585,2.6806,68.96,-0.232,-0.0313,0.2007,1064.7322,0.131655,-458.939932,-458.930427,-458.929483,-458.973966,34.308,-1671.2942929111,-1680.438981568,-1689.921897576,-1556.2549504681 -gdb_69309,CC1(C)C=CC2(O)CC12,2.86037,1.33169,1.26566,1.2259,83.46,-0.2276,0.0195,0.2471,1135.2044,0.181294,-387.088893,-387.079894,-387.07895,-387.121582,36.079,-2037.435126758,-2050.4528009631,-2062.307700991,-1895.3219085101 -gdb_69310,CC1(O)C=CC2(O)CC12,2.94951,1.33933,1.27519,2.4291,76.45,-0.2336,0.0087,0.2423,1090.7699,0.157298,-423.014604,-423.005721,-423.004777,-423.047285,35.116,-1854.4848778081,-1865.79761006,-1876.466518078,-1725.4815775881 -gdb_69311,CC12CC1C(C)(C)C=C2,2.81705,1.31908,1.2559,0.1918,91.02,-0.2238,0.0239,0.2476,1187.5318,0.204962,-351.167314,-351.158027,-351.157082,-351.200281,37.204,-2222.978242896,-2237.5929275061,-2250.633192035,-2067.9245340501 -gdb_69312,CC12CC1C(C)(O)C=C2,2.90047,1.32813,1.26716,1.2456,83.92,-0.2277,0.0147,0.2424,1141.0024,0.181219,-387.093192,-387.084119,-387.083175,-387.126048,36.101,-2040.1327879491,-2053.1040264881,-2064.958926516,-1898.1243637041 -gdb_69313,CC12NC1C(C)(C)C=C2,2.88762,1.32884,1.26329,1.5493,87.49,-0.2263,0.0187,0.245,1165.2484,0.193572,-367.208661,-367.19953,-367.198586,-367.241512,36.382,-2100.319686175,-2114.143081936,-2126.590977969,-1951.570560252 -gdb_69314,CC12NC1C(C)(O)C=C2,3.00969,1.33885,1.26942,2.7082,79.91,-0.2309,0.0076,0.2384,1117.5577,0.170359,-403.138999,-403.130278,-403.129334,-403.171563,34.8,-1920.2729213681,-1932.575862822,-1943.837766845,-1784.458638462 -gdb_69315,CC12OC1C(C)(C)C=C2,2.95194,1.33387,1.26877,1.7559,83.38,-0.2411,0.0061,0.2472,1146.6119,0.180734,-387.094875,-387.085778,-387.084834,-387.127778,35.758,-2041.1888855961,-2054.145063919,-2065.999963947,-1899.209954274 -gdb_69316,CC12OC1C(C)(O)C=C2,3.03219,1.3406,1.27869,3.0655,76.22,-0.2463,-0.0024,0.2439,1102.1515,0.156771,-423.015456,-423.006491,-423.005547,-423.048341,34.764,-1855.019515476,-1866.28079199,-1876.949700008,-1726.144227092 -gdb_69317,CC1(C)CCC2(O)CC12,2.69079,1.31222,1.24351,1.2124,84.64,-0.2492,0.0815,0.3307,1177.2323,0.205485,-388.300162,-388.290975,-388.290031,-388.332956,37.338,-2169.6657057651,-2184.3425137661,-2197.383405804,-2014.2474141901 -gdb_69318,CC1(C)OCC2(O)CC12,2.82344,1.35976,1.27794,1.2021,77.89,-0.2467,0.0728,0.3194,1120.1122,0.181013,-424.225502,-424.216411,-424.215466,-424.258335,36.061,-1986.4826509761,-1999.441966844,-2011.296239363,-1844.203770352 -gdb_69319,CC1(O)CCC2(O)CC12,2.78323,1.3285,1.25744,2.3764,77.78,-0.2504,0.0714,0.3218,1130.0608,0.18153,-424.228167,-424.219151,-424.218207,-424.260894,36.333,-1988.1549624611,-2001.161341504,-2013.016241532,-1845.8095658831 -gdb_69320,CC12CC1C(C)(C)CC2,2.65534,1.29866,1.23254,0.1519,91.96,-0.2526,0.0804,0.333,1230.2826,0.229096,-352.377119,-352.367643,-352.366699,-352.410175,38.472,-2354.290148727,-2370.5633396241,-2384.790223672,-2185.92132641 -gdb_69321,CC12CC1C(C)(C)CO2,2.75905,1.34762,1.26785,1.2661,84.81,-0.2237,0.0835,0.3072,1172.2534,0.204802,-388.296149,-388.286808,-388.285864,-388.329242,37.125,-2167.1475121481,-2181.7276837631,-2194.768575801,-2011.9168457641 -gdb_69322,CC12CC1C(C)(C)OC2,2.78674,1.34711,1.26757,1.4773,85.17,-0.2434,0.0846,0.3281,1171.8474,0.204689,-388.304103,-388.294713,-388.293769,-388.337235,37.171,-2172.1387187341,-2186.6881424081,-2199.729034446,-2016.9325252011 -gdb_69323,CC12CC1C(C)(O)CC2,2.71535,1.30623,1.24045,1.4118,84.92,-0.2516,0.0742,0.3259,1183.8597,0.205349,-388.304674,-388.295384,-388.29444,-388.337679,37.393,-2172.497026373,-2187.1092009471,-2200.150092985,-2017.2111391971 -gdb_69324,CC12CC1C(C)(O)CO2,2.82783,1.34964,1.27315,1.2805,77.85,-0.2273,0.0688,0.2961,1128.6062,0.181035,-424.22223,-424.213096,-424.212152,-424.25524,36.038,-1984.4294415281,-1997.3617745091,-2009.216674537,-1842.2616299971 -gdb_69325,CC12CCC(C)(C)C1O2,2.77969,1.31032,1.24236,1.7398,84.7,-0.2496,0.0821,0.3317,1190.9497,0.204596,-388.309297,-388.299845,-388.2989,-388.34256,37.23,-2175.3980004801,-2189.9085185961,-2202.948783125,-2020.2740106261 -gdb_69326,CC12CCC(C)(O)C1N2,2.78466,1.31109,1.24467,2.9083,81.19,-0.2389,0.0668,0.3057,1162.5323,0.193895,-404.349372,-404.34015,-404.339206,-404.382437,36.62,-2051.9412523111,-2065.7069172441,-2078.154813277,-1903.0703896421 -gdb_69327,CC12CCC(C)(O)C1O2,2.84794,1.31869,1.25452,2.9465,77.6,-0.2503,0.0704,0.3207,1142.813,0.180944,-424.233868,-424.224665,-424.22372,-424.266923,36.079,-1991.73239127,-2004.6214261301,-2016.4756986491,-1849.5928176441 -gdb_69328,CC12COC(C)(C)C1N2,2.86563,1.34854,1.27369,1.3096,81.41,-0.2419,0.0814,0.3233,1150.112,0.193433,-404.349017,-404.339741,-404.338797,-404.382128,36.289,-2051.7184866161,-2065.450266063,-2077.898162096,-1902.8764893611 -gdb_69329,CC12COC(C)(C)C1O2,2.90779,1.34931,1.2759,2.2804,78.1,-0.2482,0.0864,0.3345,1137.2972,0.180261,-424.231234,-424.221923,-424.220979,-424.264529,35.817,-1990.079532564,-2002.900796452,-2014.75569648,-1848.090561098 -gdb_69330,CC1(CC2(O)CC12)C#C,2.71388,1.34613,1.09269,1.7312,81.71,-0.2478,0.055,0.3028,1167.8372,0.156541,-385.823808,-385.814659,-385.813715,-385.856957,35.845,-1871.434523407,-1882.5809657741,-1893.249873792,-1742.9809210711 -gdb_69331,CC1(CC2(O)CC12)C#N,2.74141,1.34964,1.09846,5.1845,76.26,-0.2706,0.0366,0.3072,1141.482,0.146439,-401.932339,-401.923571,-401.922627,-401.965292,33.651,-1790.9345313421,-1801.430874385,-1811.506786398,-1668.735311209 -gdb_69332,CC12CC(C)(C#C)C1N2,3.04649,1.27644,1.0868,1.4614,85.6,-0.2466,0.0459,0.2925,1198.6581,0.169033,-365.949034,-365.939784,-365.93884,-365.982352,35.959,-1937.744026946,-1949.7156436481,-1960.977547671,-1802.6589094981 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-gdb_69337,CC12CC(N)(C#N)C1O2,3.23767,1.27148,1.09683,4.4797,73.29,-0.267,0.0235,0.2905,1137.6565,0.134886,-417.980655,-417.971914,-417.97097,-418.01374,32.91,-1672.6490848421,-1682.2731903751,-1691.7561063831,-1556.910069864 -gdb_69338,CC12CC(O)(C#C)C1N2,3.20812,1.26353,1.09257,2.1146,78.64,-0.2466,0.0228,0.2694,1159.3201,0.145151,-401.872152,-401.863107,-401.862163,-401.905377,34.834,-1753.1666471591,-1763.4891702091,-1773.565082222,-1631.138109474 -gdb_69339,CC12CC(O)(C#C)C1O2,3.30579,1.25536,1.09177,1.6734,75.14,-0.2477,0.0268,0.2745,1147.8942,0.132082,-421.751941,-421.742903,-421.741959,-421.785213,34.394,-1690.0041012551,-1699.442464124,-1708.9253801321,-1574.742620626 -gdb_69340,CC12CC(O)(C#N)C1N2,3.21608,1.27056,1.09952,3.6402,73.29,-0.2682,0.0025,0.2707,1132.6183,0.134772,-417.97796,-417.969279,-417.968335,-418.011006,32.786,-1670.9579480871,-1680.61970416,-1690.1026201681,-1555.194460258 -gdb_69341,CC12CC(O)(C#N)C1O2,3.30106,1.26734,1.10104,4.6506,69.76,-0.2723,0.0063,0.2785,1119.4218,0.121792,-437.857815,-437.849168,-437.848224,-437.890854,32.295,-1607.8368177771,-1616.631356412,-1625.5212764151,-1498.806501518 -gdb_69342,CC12CC1C(C)(C2)C#C,2.62392,1.35595,1.08789,0.6926,88.99,-0.2441,0.0572,0.3013,1216.564,0.180288,-349.902191,-349.892783,-349.891839,-349.935573,36.927,-2056.9537942031,-2069.7154447361,-2081.570344764,-1915.531463364 -gdb_69343,CC12CC1C(C)(C2)C#N,2.6474,1.36099,1.09421,4.0506,83.52,-0.2662,0.0389,0.3052,1189.7579,0.17023,-366.011297,-366.002277,-366.001333,-366.044478,34.728,-1976.8146198131,-1988.9305635851,-2000.192467608,-1841.6435336321 -gdb_69344,CC12CC1C(C)(N2)C#N,2.69539,1.39238,1.11969,4.7861,80.1,-0.2458,0.0297,0.2755,1156.554,0.158513,-382.049605,-382.040706,-382.039762,-382.082649,34.22,-1852.249063241,-1863.5517553491,-1874.220663367,-1723.3693822941 -gdb_69345,CC12CC1C(C)(O2)C#C,2.62582,1.46917,1.15048,1.56,81.8,-0.2357,0.0318,0.2675,1141.7192,0.155821,-385.823503,-385.8143,-385.813356,-385.85675,35.614,-1871.2431331621,-1882.3556900431,-1893.024598061,-1742.8510267081 -gdb_69346,CC12CC1C(C)(O2)C#N,2.63742,1.48075,1.15886,4.0906,76.47,-0.2571,0.0127,0.2697,1114.9873,0.145537,-401.930208,-401.921355,-401.92041,-401.963285,33.55,-1789.5973096631,-1800.0403144411,-1810.115598945,-1667.4759006461 -gdb_69347,CC12CC1C(N)(C2)C#N,2.74253,1.34249,1.09678,2.9968,80.41,-0.2634,0.0296,0.293,1168.3958,0.159352,-382.056753,-382.047852,-382.046908,-382.089876,34.24,-1856.734497573,-1868.035934663,-1878.704842681,-1727.9043898371 -gdb_69348,CC12CC1C(O)(C2)C#C,2.77583,1.33875,1.09012,1.2418,82.06,-0.2495,0.0349,0.2844,1176.1342,0.156651,-385.828723,-385.819574,-385.81863,-385.861976,35.67,-1874.5187301421,-1885.6651725091,-1896.334080527,-1746.1303887421 -gdb_69349,CC12CC1C(O)(C2)C#N,2.77824,1.35037,1.09858,3.4179,76.69,-0.2716,0.0153,0.2869,1148.011,0.146443,-401.935607,-401.926847,-401.925903,-401.968654,33.527,-1792.9852307541,-1803.4865938691,-1813.562505882,-1670.8449964671 -gdb_69350,CC12CN1C(C)(C2)C#C,2.64624,1.42301,1.12977,1.8031,85.37,-0.2314,0.0447,0.2761,1169.1766,0.16839,-365.940615,-365.931322,-365.930378,-365.973899,36.203,-1932.461028675,-1944.4056624901,-1955.667566513,-1797.354575921 -gdb_69351,CC12CN1C(C)(C2)C#N,2.66659,1.43002,1.13725,4.8596,79.92,-0.2509,0.0255,0.2764,1142.5723,0.158208,-382.048371,-382.039437,-382.038493,-382.081486,34.082,-1851.474717135,-1862.7554464281,-1873.424354446,-1722.639589327 -gdb_69352,NC1(CC2(O)CC12)C#N,2.84913,1.33043,1.10085,4.1537,73.1,-0.2673,0.0277,0.295,1119.8909,0.135652,-417.978013,-417.969402,-417.968458,-418.010849,33.111,-1670.991206064,-1680.696887767,-1690.179803775,-1555.095941345 -gdb_69353,OC12CC1C(O)(C2)C#C,2.88171,1.32839,1.09467,1.3912,74.75,-0.2537,0.0328,0.2866,1127.3292,0.132974,-421.749996,-421.741134,-421.74019,-421.782962,34.537,-1688.7835962501,-1698.332400703,-1707.815316711,-1573.3300978671 -gdb_69354,OC12CC1C(O)(C2)C#N,2.89432,1.33593,1.10194,4.4697,69.42,-0.2757,0.0129,0.2886,1100.2971,0.122699,-437.856297,-437.847811,-437.846867,-437.889077,32.416,-1606.8842591151,-1615.779826699,-1624.669746702,-1497.691418025 -gdb_69355,CC1(CC2(O)CC12)C=O,3.12003,1.20374,1.04019,3.6093,76.12,-0.2443,-0.0187,0.2256,1193.0328,0.156827,-423.004562,-422.995491,-422.994547,-423.038074,34.461,-1848.1834324301,-1859.3781929901,-1870.0471010081,-1719.701592189 -gdb_69356,CC12CC(C)(C=O)C1N2,2.67424,1.40507,1.14931,2.9519,79.79,-0.2454,-0.0298,0.2156,1154.0562,0.169077,-403.128592,-403.119397,-403.118453,-403.162067,34.771,-1913.7424352051,-1925.7479373931,-1937.009841416,-1778.4998129981 -gdb_69357,CC12CC(C)(C=O)C1O2,3.55446,1.14813,1.03084,3.5106,76.33,-0.2377,-0.0219,0.2158,1217.2493,0.15608,-423.00877,-422.99956,-422.998616,-423.042512,34.329,-1850.8239903021,-1861.9315271111,-1872.6004351291,-1722.4864771311 -gdb_69358,CC12CC(O)(C=O)C1N2,2.77804,1.40698,1.14796,2.9794,72.54,-0.2512,-0.0376,0.2136,1112.3767,0.145368,-439.05278,-439.043893,-439.042948,-439.08591,33.63,-1729.8364900481,-1740.2575320111,-1750.3328165151,-1607.492315336 -gdb_69359,CC12CC(O)(C=O)C1O2,3.83034,1.14994,1.0412,2.2212,69.82,-0.2539,-0.0402,0.2137,1172.0722,0.132897,-458.938466,-458.929856,-458.928912,-458.971521,32.545,-1670.3743647171,-1680.080673929,-1689.5635899371,-1554.720690963 -gdb_69360,CC12CC1C(C)(C2)C=O,2.40073,1.48612,1.11227,2.3184,83.4,-0.2477,-0.0204,0.2273,1183.2389,0.180373,-387.082124,-387.072771,-387.071827,-387.115929,35.595,-2033.1875183371,-2045.9830543561,-2057.837954384,-1891.7746001331 -gdb_69361,CC12CC1C(C)(O2)C=O,2.97684,1.30062,1.10681,2.8756,76.42,-0.2378,-0.0303,0.2075,1165.7921,0.155853,-423.004729,-422.995496,-422.994552,-423.038673,34.445,-1848.2882264331,-1859.3813305351,-1870.050238553,-1720.0774700801 -gdb_69362,CC12CC1C(O)(C2)C=O,3.28119,1.19545,1.04528,2.6929,76.91,-0.2617,-0.035,0.2268,1200.2607,0.157359,-423.014695,-423.005891,-423.004947,-423.047958,33.829,-1854.5419811271,-1865.9042865901,-1876.5731946081,-1725.9038911451 -gdb_69363,CC12CN1C(C)(C2)C=O,2.48915,1.5062,1.14243,2.6835,79.54,-0.24,-0.0233,0.2167,1146.5738,0.168532,-403.122811,-403.113551,-403.112606,-403.156615,34.914,-1910.1148056761,-1922.079519779,-1933.340796293,-1775.07863393 -gdb_69364,OC12CC1C(O)(C2)C=O,3.40125,1.19072,1.04924,2.5814,69.45,-0.2594,-0.037,0.2224,1148.9345,0.133569,-458.936153,-458.927586,-458.926641,-458.969242,32.763,-1668.9229364001,-1678.656228499,-1688.138516998,-1553.2905979521 -gdb_69365,CC12CC(C1N2)N1CC1,4.0587,0.99593,0.93899,1.8107,84.21,-0.2352,0.0872,0.3223,1350.9668,0.182775,-383.199173,-383.190572,-383.189628,-383.232553,33.257,-1945.761709439,-1959.028504717,-1970.883404745,-1803.7219097441 -gdb_69366,CC12CC(C1O2)N1CC1,4.2344,0.98945,0.93289,1.4443,80.37,-0.2374,0.0881,0.3255,1339.7085,0.169764,-403.080779,-403.072206,-403.071261,-403.114192,32.803,-1883.7393473881,-1896.1351601741,-1907.396436688,-1748.4578196231 -gdb_69367,CC12CC(C3CC3)C1O2,4.77932,0.93932,0.87287,1.7128,83.6,-0.2407,0.0921,0.3328,1411.1224,0.18177,-387.046946,-387.038198,-387.037254,-387.080476,33.753,-2011.1130067351,-2024.2881856991,-2036.143085727,-1869.527523556 -gdb_69368,CC12CC(C3CO3)C1N2,4.14679,1.08719,1.04146,2.9073,78.85,-0.2452,0.0906,0.3358,1235.7594,0.171186,-403.088002,-403.079597,-403.078653,-403.121001,32.306,-1888.2718448951,-1900.7730791931,-1912.034983216,-1752.7305284041 -gdb_69369,CC12CC(C3CO3)C1O2,4.99095,0.93885,0.87545,2.2887,76.27,-0.2465,0.0801,0.3266,1361.4055,0.157836,-422.968782,-422.96027,-422.959326,-423.002274,32.011,-1825.73116041,-1837.2766985011,-1847.945606519,-1697.2367699891 -gdb_69370,CC12CC1C(C2)C1CC1,3.84133,0.94632,0.89384,0.3262,90.88,-0.2415,0.0927,0.3342,1443.345,0.205909,-351.120134,-351.111186,-351.110242,-351.153878,35.153,-2193.3723682761,-2208.1997784371,-2221.240670475,-2038.8062339231 -gdb_69371,CC12CC1C(C2)C1CO1,3.39878,1.14354,1.02516,1.3212,82.73,-0.2464,0.0943,0.3407,1258.7484,0.182313,-387.042429,-387.03388,-387.032936,-387.075683,33.173,-2008.2785485821,-2021.5786018371,-2033.433501865,-1866.5198729191 -gdb_69372,CC12CC1C(C2)N1CC1,3.8928,1.00242,0.94337,0.6898,88.02,-0.2284,0.0911,0.3195,1368.787,0.194131,-367.155364,-367.146634,-367.14569,-367.18881,34.104,-2066.8753390021,-2080.9503658721,-2093.398261905,-1918.4995809341 -gdb_69373,CC12CC1C(O2)C1CC1,3.86793,1.01754,0.93965,1.5491,83.82,-0.2263,0.088,0.3143,1354.9536,0.181774,-387.042832,-387.034115,-387.033171,-387.076353,33.772,-2008.531434709,-2021.7260664521,-2033.58096648,-1866.940303949 -gdb_69374,CC12CC1C(O2)C1CN1,3.3657,1.26269,1.10286,1.8145,78.99,-0.2394,0.0709,0.3104,1175.9275,0.170852,-403.083655,-403.075188,-403.074244,-403.116863,32.564,-1885.5440632721,-1898.0063920121,-1909.268296035,-1750.1338961621 -gdb_69375,CC12CC1C(O2)C1CO1,3.24344,1.34958,1.1747,1.1955,75.47,-0.2347,0.0785,0.3132,1115.3481,0.158114,-422.964573,-422.956295,-422.95535,-422.997454,31.736,-1823.089975029,-1834.7823502261,-1845.4506307351,-1694.2121766091 -gdb_69376,CC12CN1C(C2)C1CN1,3.98646,0.98231,0.92895,2.1523,83.57,-0.2329,0.0762,0.3092,1361.0891,0.183196,-383.201054,-383.192412,-383.191468,-383.234591,33.297,-1946.942053868,-1960.1831212771,-1972.038021305,-1805.0007730861 -gdb_69377,CC12CN1C(C2)C1CO1,3.49308,1.1726,1.053,2.3295,79.09,-0.2323,0.0846,0.317,1218.9821,0.170565,-403.083931,-403.075499,-403.074554,-403.117112,32.388,-1885.717255756,-1898.201547311,-1909.462823825,-1750.2901459031 -gdb_69378,OC12CC1C(C2)C1CC1,4.01497,0.94276,0.88913,1.0831,83.51,-0.2466,0.0836,0.3302,1394.1917,0.182349,-387.042782,-387.034137,-387.033192,-387.0762,33.991,-2008.500059259,-2021.73987165,-2033.594144169,-1866.844295072 -gdb_69379,OC12CC1C(C2)C1CO1,3.59191,1.11983,1.01569,2.5675,75.59,-0.2506,0.0831,0.3337,1222.6655,0.158495,-422.964389,-422.956075,-422.955131,-422.997462,32.113,-1822.9745133731,-1834.6442982461,-1845.313206264,-1694.217196681 -gdb_69380,OC12CC1C(C2)N1CC1,3.42667,1.14582,1.08202,1.3755,79.52,-0.2246,0.0809,0.3054,1205.6228,0.170769,-403.075066,-403.066723,-403.065779,-403.10789,32.936,-1880.1543884711,-1892.6945283271,-1903.95643235,-1744.5032579051 -gdb_69381,CC12CC1C(C=O)=CC2,3.37411,1.16798,0.99546,3.4898,84.2,-0.2439,-0.0539,0.19,1237.3307,0.15904,-385.911818,-385.903508,-385.902564,-385.944578,32.007,-1926.661590497,-1938.3345129151,-1949.003420933,-1797.9638871601 -gdb_69382,CC12CC1C(C=O)=CN2,3.53519,1.16601,1.00863,5.7014,83.42,-0.2019,-0.0257,0.1761,1210.6969,0.147528,-401.966638,-401.958159,-401.957215,-401.999529,32.148,-1812.4574625331,-1823.1351556771,-1833.21106769,-1690.2193368421 -gdb_69383,CC12CC=C(C=O)C1N2,3.48627,1.172,0.99408,4.1238,80.4,-0.242,-0.0633,0.1788,1217.6326,0.147646,-401.954213,-401.946009,-401.945065,-401.986947,31.213,-1804.660663208,-1815.5109213271,-1825.58683334,-1682.3240186041 -gdb_69384,CC12CC=C(C=O)C1O2,3.57116,1.17793,0.99384,4.128,76.6,-0.2526,-0.0639,0.1887,1202.4274,0.134646,-421.837084,-421.828923,-421.827979,-421.869812,30.662,-1743.4321000421,-1753.4207883041,-1762.9037043121,-1627.8292545171 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-gdb_69389,CC12CC1N(C=O)C2=O,3.27715,1.30779,1.03542,6.0282,72.56,-0.2562,-0.0315,0.2247,1143.449,0.122869,-437.902722,-437.894245,-437.893301,-437.936135,30.464,-1636.01636444,-1644.9175796051,-1653.8074996081,-1527.220736547 -gdb_69390,NC12CC1N(C=O)C2=N,3.3207,1.32763,1.04604,3.7445,73.39,-0.2436,-0.0197,0.224,1119.8966,0.124656,-434.051144,-434.042839,-434.041895,-434.084161,30.809,-1568.277395399,-1577.285914603,-1586.175834606,-1458.873083776 -gdb_69391,NC12CC1N(C=O)C2=O,3.31878,1.31689,1.0372,5.2048,69.11,-0.2449,-0.0328,0.2121,1113.4195,0.112156,-453.947134,-453.938902,-453.937958,-453.980197,30.029,-1515.281122804,-1523.446897421,-1531.743821419,-1412.643240728 -gdb_69392,OC12CC1N(C=N)C2=N,3.32309,1.34877,1.05412,3.7238,74.31,-0.23,-0.0109,0.2191,1112.2949,0.124122,-434.02682,-434.018508,-434.017563,-434.059799,31.01,-1553.013866483,-1562.017993124,-1570.907285618,-1443.5857095181 -gdb_69393,OC12CC1N(C=N)C2=O,3.31547,1.32698,1.04775,4.8878,70.05,-0.2406,-0.0219,0.2186,1108.9319,0.111531,-453.920939,-453.912627,-453.911683,-453.954089,30.269,-1498.843524549,-1506.959098446,-1515.256022444,-1396.260235756 -gdb_69394,OC12CC1N(C=O)C2=N,3.33367,1.33886,1.04522,3.7159,69.77,-0.2488,-0.0261,0.2227,1096.7757,0.111721,-453.926047,-453.917886,-453.916942,-453.959015,30.021,-1502.048840521,-1510.2591682771,-1518.5560922751,-1399.3513450901 -gdb_69395,OC12CC1N(C=O)C2=O,3.32612,1.3202,1.04215,5.5775,65.16,-0.2567,-0.0377,0.219,1090.7003,0.099129,-473.820114,-473.811984,-473.81104,-473.853094,29.308,-1447.845868119,-1455.1870959101,-1462.8910239031,-1351.893466929 -gdb_69396,CC12CC1C(C=O)C=C2,3.97342,1.0923,0.97275,3.1563,82.16,-0.24,-0.0238,0.2162,1248.9739,0.158784,-385.89988,-385.891449,-385.890505,-385.933131,32.16,-1919.1703880551,-1930.7673818841,-1941.436289902,-1790.7807916371 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-gdb_69453,CC12CC1C(OC2)C=O,2.81827,1.32986,1.26359,3.0496,75.43,-0.2391,-0.0246,0.2145,1104.4768,0.158545,-423.029343,-423.020894,-423.01995,-423.062454,31.922,-1863.7337329591,-1875.3188041171,-1885.987712135,-1735.0002616091 -gdb_69454,CC12CC1N(CC2)C=O,3.73037,1.10008,0.99511,4.242,81.49,-0.2238,0.0336,0.2574,1257.1947,0.171932,-403.177546,-403.169005,-403.168061,-403.210883,32.569,-1944.461510791,-1956.8774038651,-1968.139307888,-1809.1322923421 -gdb_69455,CC12CCC(C=O)C1N2,3.549,1.18515,1.04906,2.8838,79.17,-0.2442,-0.0251,0.2191,1203.9522,0.171432,-403.155789,-403.147149,-403.146204,-403.189426,32.646,-1930.8087974781,-1943.1625671611,-1954.423843675,-1795.6678317291 -gdb_69456,CC12CCC(C=O)C1O2,3.80827,1.08023,0.95076,3.3863,76.27,-0.2445,-0.0222,0.2223,1266.7572,0.158353,-423.041492,-423.032858,-423.031914,-423.075082,32.245,-1871.3573398001,-1882.8263217931,-1893.495229811,-1742.9244452611 -gdb_69457,CC12CN1C(CC2)C=O,2.90423,1.22174,1.21004,2.621,78.6,-0.2402,-0.0231,0.2171,1159.0351,0.170804,-403.15098,-403.142434,-403.14149,-403.184252,32.699,-1927.791106697,-1940.203862226,-1951.465766249,-1792.4211001631 -gdb_69458,CC12CNC(C=O)C1O2,3.84261,1.11891,0.9748,3.9851,72.94,-0.2294,-0.0227,0.2067,1226.4015,0.146524,-439.076368,-439.06774,-439.066796,-439.11007,31.852,-1744.63817234,-1755.2217391341,-1765.297651147,-1622.652932776 -gdb_69459,CC12COC(C=O)C1N2,3.7661,1.22782,1.09797,3.4806,72.63,-0.2506,-0.0301,0.2205,1139.0954,0.147117,-439.072167,-439.063769,-439.062825,-439.105504,31.035,-1742.0020070311,-1752.729900895,-1762.805812908,-1619.787726682 -gdb_69460,CC12COC(C=O)C1O2,3.79504,1.16679,1.00402,3.8514,69.06,-0.2508,-0.0303,0.2205,1185.4191,0.133813,-458.956049,-458.947536,-458.946592,-458.989748,30.805,-1681.4078554641,-1691.1750330491,-1700.6579490571,-1566.158297506 -gdb_69461,OC12CC1C(CC2)C=O,3.03201,1.12782,1.07306,3.8894,75.52,-0.2429,-0.0189,0.224,1202.5593,0.158878,-423.032115,-423.023586,-423.022642,-423.065593,32.566,-1865.473187907,-1877.0080583451,-1887.676966363,-1736.97001236 -gdb_69462,OC12CC1C(OC2)C=O,2.91594,1.32164,1.26884,3.4345,68.33,-0.242,-0.0255,0.2165,1060.156,0.13487,-458.949637,-458.941493,-458.940549,-458.982433,30.785,-1677.3842677561,-1687.3829961621,-1696.86591217,-1561.5680691711 -gdb_69463,OC12CC1N(CC2)C=O,3.83426,1.10795,0.99599,4.4939,74.16,-0.2269,0.0304,0.2573,1203.8568,0.148118,-439.099516,-439.091233,-439.090289,-439.132647,31.496,-1759.163750672,-1769.963808071,-1780.039720084,-1636.8202034691 -gdb_69464,CC12CC(CC=O)C1N2,4.21988,0.86707,0.81233,2.2863,80.46,-0.2514,-0.0246,0.2268,1459.0502,0.169567,-403.121574,-403.112394,-403.11145,-403.156501,33.66,-1909.3385770431,-1921.3534918661,-1932.615395889,-1775.0070979041 -gdb_69465,CC12CC(CC=O)C1O2,5.19094,0.80969,0.76194,3.3338,77.26,-0.2458,-0.0191,0.2266,1500.649,0.156692,-423.004368,-422.995265,-422.994321,-423.039024,33.102,-1848.0616956841,-1859.2363759561,-1869.9052839741,-1720.2977257391 -gdb_69466,CC12CC(NC=O)C1N2,4.72965,0.87213,0.81663,2.6438,78.44,-0.2488,0.0263,0.275,1433.5749,0.159466,-419.195914,-419.186996,-419.186052,-419.230497,32.867,-1807.3834247591,-1818.6735666871,-1829.3424747051,-1679.213456491 -gdb_69467,CC12CC(NC=O)C1O2,5.13561,0.87528,0.82822,3.0198,74.86,-0.2451,0.0294,0.2746,1404.5715,0.146705,-439.080789,-439.072044,-439.0711,-439.114911,32.12,-1747.412389629,-1757.9225378701,-1767.998449883,-1625.690703845 -gdb_69468,CC12CC(OC=N)C1N2,5.36794,0.84646,0.80347,4.0182,79.37,-0.2532,0.0189,0.2721,1462.8358,0.158865,-419.166365,-419.157425,-419.156481,-419.200955,32.671,-1788.8411613181,-1800.117498048,-1810.786406066,-1660.6755856131 -gdb_69469,CC12CC(OC=N)C1O2,5.7479,0.82827,0.78717,5.0264,76.08,-0.2511,0.0224,0.2735,1471.3664,0.145618,-439.043889,-439.034948,-439.034004,-439.078744,32.246,-1724.2573075291,-1734.644464006,-1744.720376019,-1602.995585842 -gdb_69470,CC12CC(OC=O)C1N2,5.6869,0.82009,0.7816,4.1297,74.91,-0.2642,0.0056,0.2698,1463.4033,0.146532,-439.069915,-439.061141,-439.060196,-439.10455,31.722,-1740.5888567631,-1751.0808072431,-1761.1560917471,-1619.189083096 -gdb_69471,CC12CC(OC=O)C1O2,5.92944,0.81321,0.77595,5.3398,71.41,-0.261,0.0065,0.2675,1457.8949,0.133446,-458.947578,-458.93887,-458.937925,-458.981916,31.225,-1676.0922267251,-1685.737040055,-1695.2193285541,-1561.243647018 -gdb_69472,CC12CC1C(C2)NC=O,4.34564,0.87267,0.82367,4.048,82.25,-0.2436,0.033,0.2766,1453.7384,0.17086,-403.151323,-403.142327,-403.141383,-403.185857,33.658,-1928.0063422841,-1940.1367187631,-1951.398622786,-1793.4282521081 -gdb_69473,CC12CC1C(C2)OC=N,4.28036,0.8619,0.81111,3.199,83.18,-0.249,0.0257,0.2747,1484.437,0.169941,-403.120798,-403.111684,-403.11074,-403.155861,33.641,-1908.851630059,-1920.9079604761,-1932.169864499,-1774.6054921441 -gdb_69474,CC12CC1C(C2)OC=O,4.34248,0.84185,0.80228,4.0965,78.6,-0.2648,0.0104,0.2752,1472.8302,0.157771,-423.024687,-423.015788,-423.014844,-423.059604,32.625,-1860.812051055,-1872.1147431631,-1882.783651181,-1733.2118609591 -gdb_69475,CC12CC1C(CC=O)C2,4.14684,0.85501,0.80132,2.966,84.07,-0.2435,-0.0185,0.2251,1494.1514,0.181003,-387.077311,-387.068007,-387.067063,-387.112233,34.492,-2030.1673175201,-2042.9936014801,-2054.848501508,-1889.4553268691 -gdb_69476,CC12CC1C(CC=O)O2,4.51493,0.8744,0.80444,3.8346,77.13,-0.2426,-0.0206,0.2221,1444.7477,0.156802,-422.998664,-422.989599,-422.988655,-423.03335,33.132,-1844.4823843481,-1855.6809099621,-1866.34981798,-1716.7372396731 -gdb_69477,CC12CC1N(CC=O)C2,4.77,0.83545,0.78257,3.1619,80.91,-0.2205,-0.0232,0.1974,1494.9251,0.168863,-403.109409,-403.100219,-403.099275,-403.144041,33.791,-1901.7049300581,-1913.713569791,-1924.975473814,-1767.1883357641 -gdb_69478,CC12CN1C(CC=O)C2,4.78296,0.83954,0.79533,3.7851,80.25,-0.2346,-0.0203,0.2144,1478.7872,0.169335,-403.116499,-403.107303,-403.106359,-403.15126,33.766,-1906.153968868,-1918.1588435471,-1929.42074757,-1771.718323235 -gdb_69479,OC12CC1C(C2)NC=O,4.49752,0.87185,0.82502,3.5277,74.81,-0.2469,0.0315,0.2784,1397.8392,0.147093,-439.074161,-439.065419,-439.064475,-439.108467,32.576,-1743.2532599771,-1753.765290745,-1763.841202758,-1621.6470358491 -gdb_69480,OC12CC1C(C2)OC=N,4.29386,0.86326,0.83272,4.403,75.81,-0.2566,0.0232,0.2799,1418.4584,0.146286,-439.042775,-439.033977,-439.033033,-439.077115,32.511,-1723.5582625031,-1734.0351527671,-1744.11106478,-1601.973373681 -gdb_69481,OC12CC1C(C2)OC=O,4.63591,0.83193,0.79489,5.1608,71.29,-0.2682,0.0091,0.2773,1428.1547,0.134071,-458.94625,-458.937635,-458.93669,-458.980747,31.493,-1675.2588947731,-1684.96206644,-1694.444354939,-1560.510088997 -gdb_69482,OC12CC1C(CC=O)C2,4.22409,0.86009,0.8078,2.0733,76.39,-0.2465,-0.0207,0.2259,1428.8556,0.157392,-422.999362,-422.990361,-422.989416,-423.033944,33.346,-1844.9203856301,-1856.15907182,-1866.827352329,-1717.1099800191 -gdb_69483,OC12CC1N(CC=O)C2,4.89257,0.83813,0.78672,2.9319,73.36,-0.2213,-0.0254,0.1958,1431.9822,0.145175,-439.030193,-439.021313,-439.020369,-439.064493,32.66,-1715.662944265,-1726.0883787911,-1736.164290804,-1594.052955083 -gdb_69484,CC12CC1C1(C)CC1C2,2.8431,1.37486,1.26437,0.2945,88.73,-0.2334,0.0876,0.321,1164.3193,0.206443,-351.149576,-351.140945,-351.14,-351.181961,35.347,-2211.8474882541,-2226.8738187681,-2239.914083297,-2056.4285691701 -gdb_69485,CC12CC1C1(C)CC1O2,2.94707,1.42157,1.32266,1.3712,81.72,-0.2263,0.0874,0.3137,1104.5516,0.181974,-387.069002,-387.060583,-387.059639,-387.10124,34.096,-2024.9533452391,-2038.3349746641,-2050.189874692,-1882.5571204321 -gdb_69486,CC12CC1C1(C)CN1C2,2.8875,1.4069,1.3022,1.4166,85.21,-0.2153,0.0837,0.299,1128.331,0.194723,-367.188468,-367.17997,-367.179026,-367.22077,34.487,-2087.6483969381,-2101.8690058961,-2114.316901929,-1938.5547685741 -gdb_69487,CC12CC1C1(C)OC1C2,3.03305,1.40068,1.26593,1.8438,81.63,-0.2472,0.0867,0.3338,1119.4775,0.182325,-387.084566,-387.076191,-387.075247,-387.116773,33.784,-2034.7198953151,-2048.1291351361,-2059.984035164,-1892.3042177291 -gdb_69488,CC12CC1C1(O)CC1C2,2.91478,1.38097,1.27424,1.0867,81.35,-0.2349,0.0837,0.3186,1115.0986,0.182744,-387.072235,-387.063909,-387.062964,-387.104324,34.224,-2026.982081836,-2040.4220695981,-2052.276342117,-1884.4923581881 -gdb_69489,CC12CC1C1(O)CC1O2,3.01856,1.42958,1.33417,1.9227,74.5,-0.2255,0.0753,0.3009,1055.4622,0.158105,-422.990753,-422.982608,-422.981664,-423.022736,33.023,-1839.5181606491,-1851.2939945431,-1861.9629025611,-1710.0768591471 -gdb_69490,CC12CC3CC3(C)C1O2,3.03608,1.47469,1.22848,1.6346,81.62,-0.2517,0.0924,0.3441,1114.8437,0.182343,-387.088284,-387.079806,-387.078862,-387.120659,33.836,-2037.0529737771,-2050.3975801711,-2062.252480199,-1894.7427177031 -gdb_69491,CC12CC1CC1(O)CC21,2.8975,1.38797,1.27287,1.0576,81.46,-0.2377,0.0804,0.3181,1112.4984,0.1827,-387.073152,-387.064793,-387.063849,-387.105279,34.28,-2027.5575075891,-2040.9767875541,-2052.831687582,-1885.0916292831 -gdb_69492,CC12CC3CC3(O)C1N2,3.05089,1.47625,1.23505,1.8601,77.89,-0.2376,0.077,0.3146,1081.4319,0.17166,-403.12585,-403.117638,-403.116694,-403.157914,33.224,-1912.0218055271,-1924.6441490621,-1935.906053085,-1775.8937681211 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-gdb_69497,CC12CC3OC3(C)C1O2,3.16332,1.47964,1.23541,0.403,74.29,-0.2555,0.0769,0.3324,1077.7365,0.158059,-423.015418,-423.007147,-423.006203,-423.047696,32.41,-1854.9956701341,-1866.692437894,-1877.3613459121,-1725.739483787 -gdb_69498,CC12CN1CC1(O)CC21,2.96438,1.41387,1.30318,0.8369,77.89,-0.2209,0.0771,0.2979,1078.6134,0.171087,-403.111917,-403.103784,-403.10284,-403.143855,33.266,-1903.27872263,-1915.9506393761,-1927.212543399,-1767.07161909 -gdb_69499,CC12CN3CC3(C)C1N2,3.05897,1.50311,1.24595,1.2872,81.54,-0.2329,0.0834,0.3164,1098.3032,0.183458,-383.239663,-383.231258,-383.230314,-383.271965,33.564,-1971.169548849,-1984.5593358911,-1996.414235919,-1828.4532944521 -gdb_69500,CC12CN3CC3(C)C1O2,3.11634,1.51506,1.25312,2.3549,78.14,-0.2303,0.09,0.3202,1080.4467,0.170483,-403.123688,-403.115341,-403.114397,-403.155969,33.006,-1910.6651310691,-1923.2027608891,-1934.464664912,-1774.6732631161 -gdb_69501,CC12NC1CC1(O)CC21,3.01498,1.40363,1.27528,0.8656,78.26,-0.2288,0.0769,0.3056,1086.9571,0.171488,-403.120476,-403.112333,-403.111389,-403.152394,33.336,-1908.649572161,-1921.315213817,-1932.57711784,-1772.4299184411 -gdb_69502,CC12OC1CC1(O)CC21,3.0902,1.41474,1.2755,0.8837,74.37,-0.2522,0.073,0.3251,1067.097,0.158618,-423.007907,-422.999808,-422.998864,-423.03985,32.691,-1850.2824500351,-1862.0871493431,-1872.756057361,-1720.8160481731 -gdb_69503,OC12CC1C1(O)CC1C2,2.97469,1.39367,1.28193,2.21,74.06,-0.2387,0.0782,0.3169,1063.5022,0.159095,-422.995229,-422.987197,-422.986253,-423.027033,33.095,-1842.3268909331,-1854.1736333441,-1864.842541362,-1712.77326532 -gdb_69504,CC12CC1(C)C1(C)NC21,2.40582,1.60472,1.33749,1.3778,86.52,-0.2197,0.0861,0.3058,1112.5612,0.193124,-367.170439,-367.161113,-367.160169,-367.203557,36.413,-2076.335037177,-2090.0360686831,-2102.483964716,-1927.7534561571 -gdb_69505,CC12CC1(C)C1(C)OC21,2.43632,1.61074,1.33467,1.7529,82.26,-0.2405,0.0875,0.328,1096.9269,0.180208,-387.054553,-387.045254,-387.04431,-387.087732,35.847,-2015.8864676981,-2028.7158892031,-2040.570789231,-1874.0807288601 -gdb_69506,CC12CC1(C)C1(O)CC21,2.37618,1.62191,1.34326,1.369,82.52,-0.2377,0.0747,0.3124,1084.5422,0.180943,-387.053352,-387.044179,-387.043235,-387.08629,36.028,-2015.1328293891,-2028.0413170281,-2039.896217056,-1873.1758608821 -gdb_69507,CC12CC1(O)C1(C)NC21,2.4764,1.62311,1.34875,1.7369,79.13,-0.2215,0.0779,0.2994,1066.904,0.169904,-403.094826,-403.085888,-403.084944,-403.127645,34.924,-1892.5539663111,-1904.7207383121,-1915.982642335,-1756.8996982 -gdb_69508,CC12CC1(O)C1(C)OC21,2.50195,1.63099,1.34278,0.9054,74.97,-0.2344,0.0735,0.3078,1052.3809,0.156858,-422.977744,-422.968811,-422.967867,-423.010641,34.429,-1831.354896068,-1842.6362528701,-1853.3051608881,-1702.4871377921 -gdb_69509,CC12CC1(O)C1(O)CC21,2.45427,1.63775,1.3549,0.8024,75.32,-0.2294,0.0736,0.303,1038.9076,0.157391,-422.976257,-422.967327,-422.966383,-423.009014,34.849,-1830.421790185,-1841.705029514,-1852.3739375321,-1701.466180649 -gdb_69510,CC12CC1(O)C1CC21O,2.40387,1.63683,1.36323,2.2593,75.14,-0.225,0.0624,0.2873,1035.1378,0.15752,-422.9761,-422.967283,-422.966339,-423.008739,34.68,-1830.323271272,-1841.677419118,-1852.346327136,-1701.293615674 -gdb_69511,CC12CC1(O)C1NC21C,2.43711,1.62292,1.35746,1.897,78.86,-0.2213,0.0778,0.2991,1061.7534,0.169881,-403.094614,-403.085703,-403.084759,-403.127398,34.914,-1892.420934403,-1904.6046491471,-1915.86655317,-1756.7447034771 -gdb_69512,CC12CC1(O)C1OC21C,2.47129,1.62572,1.35294,1.2065,74.7,-0.2341,0.0728,0.307,1046.9787,0.156886,-422.977512,-422.968622,-422.967677,-423.010346,34.396,-1831.2093139801,-1842.517653669,-1853.185934178,-1702.3020226371 -gdb_69513,CC12CC1C1(C)CC21C,2.25044,1.62695,1.29783,0.4131,89.8,-0.1955,0.0882,0.2836,1147.6056,0.204075,-351.102804,-351.093331,-351.092387,-351.136034,37.528,-2182.497637306,-2196.9956052421,-2210.03649728,-2027.6089633271 -gdb_69514,CC12CC1C1(C)CC21O,2.30323,1.64304,1.3242,0.9411,82.81,-0.2001,0.0756,0.2757,1098.8556,0.180369,-387.026392,-387.01715,-387.016206,-387.059448,36.387,-1998.2151867491,-2011.0803762671,-2022.935276295,-1856.332264304 -gdb_69515,CC12CC1C1(C)NC21C,2.30883,1.63825,1.29066,1.8512,86.65,-0.1941,0.0773,0.2714,1129.5234,0.192502,-367.147964,-367.138632,-367.137687,-367.181056,36.794,-2062.2317724021,-2075.9290388541,-2088.376307378,-1913.6338761481 -gdb_69516,CC12CC1C1(C)OC21C,2.34992,1.64723,1.2848,1.9317,82.69,-0.216,0.0771,0.2931,1114.986,0.179603,-387.03807,-387.028733,-387.027789,-387.071247,36.295,-2005.5432368511,-2018.3488130141,-2030.203713042,-1863.7362429951 -gdb_69517,CC12CC1C1(O)CC21C,2.2931,1.64992,1.30583,0.8738,82.58,-0.2007,0.0803,0.281,1098.6887,0.180446,-387.024751,-387.015565,-387.014621,-387.057734,36.355,-1997.18544448,-2010.0857745021,-2021.94067453,-1855.256713878 -gdb_69518,CC12CC1C1(O)CC21O,2.32377,1.66213,1.31949,1.4445,75.3,-0.2019,0.0611,0.263,1055.6359,0.156677,-422.946123,-422.937161,-422.936217,-422.978945,35.217,-1811.5124339791,-1822.7755930201,-1833.444501038,-1682.5976125281 -gdb_69519,CC12CN1C1(C)CC21C,2.21958,1.70477,1.34437,1.4707,86.3,-0.2078,0.0827,0.2905,1110.571,0.192415,-367.14618,-367.136857,-367.135912,-367.179299,36.716,-2061.112296346,-2074.8152103791,-2087.262478903,-1912.531342835 -gdb_69520,CC12CN1C1(C)CC21O,2.27242,1.71915,1.37009,2.3234,79.43,-0.2119,0.0705,0.2823,1062.5653,0.168485,-403.069224,-403.060098,-403.059154,-403.102209,35.671,-1876.4884808931,-1888.537281202,-1899.799185225,-1740.9383792761 -gdb_69521,CC12NC1(C)C1(C)OC21,2.47194,1.62513,1.32163,1.2677,78.47,-0.2404,0.0742,0.3145,1080.9072,0.168745,-403.096495,-403.087296,-403.086351,-403.129658,35.125,-1893.601278832,-1905.604270984,-1916.865547498,-1758.162873817 -gdb_69522,CC12NC1(C)C1(O)CC21,2.41006,1.64057,1.33509,2.0083,78.61,-0.2452,0.069,0.3143,1066.749,0.169591,-403.097586,-403.088533,-403.087589,-403.130494,35.224,-1894.285891151,-1906.380499617,-1917.64240364,-1758.687471341 -gdb_69523,CC12NC1C1(C)NC21C,2.36246,1.63667,1.28252,3.0876,83.53,-0.1899,0.0744,0.2643,1113.8807,0.180579,-383.179506,-383.170219,-383.169275,-383.212641,36.183,-1933.420489936,-1946.25681404,-1958.111714068,-1791.2269505361 -gdb_69524,CC12NC1C1(C)OC21C,2.40461,1.64589,1.27444,3.3888,79.55,-0.2099,0.0701,0.2801,1100.4651,0.167763,-403.069535,-403.060261,-403.059316,-403.102737,35.638,-1876.683636192,-1888.6395651691,-1899.900841683,-1741.269704028 -gdb_69525,CC12NC1C1(O)CC21O,2.38927,1.66107,1.31505,2.1423,71.94,-0.2048,0.0585,0.2633,1036.8627,0.145204,-438.987365,-438.978533,-438.977589,-439.020114,34.439,-1688.7879888131,-1699.2435437711,-1709.319455784,-1566.204733172 -gdb_69526,CC12OC1(C)C1(O)CC21,2.45144,1.65426,1.32177,3.0052,75.01,-0.2338,0.0672,0.301,1054.6295,0.156476,-422.977482,-422.968463,-422.967519,-423.010395,34.76,-1831.1904887101,-1842.4178797381,-1853.086787756,-1702.3327705781 -gdb_69527,CC12OC1C1(C)OC21C,2.45261,1.64661,1.26892,3.4193,75.55,-0.2355,0.0577,0.2932,1085.3911,0.155088,-422.955568,-422.946378,-422.945434,-422.988739,34.936,-1817.4392564841,-1828.559343473,-1839.228251491,-1688.7434356741 -gdb_69528,CC12OC1C1(O)CC21O,2.43446,1.66233,1.31015,2.1229,67.79,-0.2207,0.0544,0.2751,1020.6479,0.132435,-458.873481,-458.864731,-458.863787,-458.906172,33.807,-1629.5956923521,-1639.214150304,-1648.697066312,-1513.713605322 -gdb_69529,OC12CC1C1(O)CC21O,2.41361,1.7039,1.34696,2.4858,67.63,-0.1967,0.0462,0.2429,995.4357,0.132922,-458.867473,-458.858765,-458.857821,-458.900078,34.088,-1625.8256182801,-1635.4704316101,-1644.9533476181,-1509.8895654761 -gdb_69530,CC12CC(C1)C1(O)CC21,2.94415,1.52479,1.37126,1.1437,81.8,-0.2415,0.0845,0.326,1050.93,0.183444,-387.053654,-387.045765,-387.044821,-387.085192,33.241,-2015.3223371071,-2029.0365463021,-2040.89144633,-1872.4868560001 -gdb_69531,CC12CC(O1)C1(O)CC21,3.12637,1.56481,1.38932,0.6237,74.37,-0.2394,0.0779,0.3173,1003.212,0.15905,-422.981627,-422.973873,-422.972929,-423.013121,32.003,-1833.7915135151,-1845.8127034281,-1856.4816114461,-1704.043360112 -gdb_69532,CC12CC1C1(C)CC2C1,2.90522,1.50399,1.35237,0.1453,89.07,-0.2399,0.0967,0.3365,1102.8328,0.207044,-351.130777,-351.122586,-351.121642,-351.162608,34.392,-2200.0509465631,-2215.3533810371,-2228.394273075,-2044.284387493 -gdb_69533,CC12CC1C1(C)CC2O1,2.97546,1.52869,1.40162,1.4813,81.49,-0.2369,0.0986,0.3355,1055.8334,0.182702,-387.053701,-387.045618,-387.044674,-387.08555,33.236,-2015.3518300301,-2028.9443024791,-2040.799202507,-1872.7115042221 -gdb_69534,CC12CC1C1(O)CC2C1,2.93541,1.53087,1.37169,1.3443,81.53,-0.2406,0.0778,0.3184,1048.8585,0.18354,-387.057099,-387.049245,-387.0483,-387.088614,33.163,-2017.484105612,-2031.2202776221,-2043.074550141,-1874.6341917981 -gdb_69535,CC12CN1C1(C)CC2C1,2.89996,1.58258,1.41347,1.279,85.68,-0.2249,0.0967,0.3216,1058.7229,0.195329,-367.172545,-367.164492,-367.163548,-367.204278,33.611,-2077.656571131,-2092.156421594,-2104.604317627,-1928.205890146 -gdb_69536,CC12NC1C1(C)CC2C1,2.99495,1.50929,1.35776,1.5282,85.67,-0.218,0.0844,0.3024,1081.6326,0.195661,-367.174418,-367.166369,-367.165425,-367.206155,33.572,-2078.831895488,-2093.334255987,-2105.78215202,-1929.383724539 -gdb_69537,CC12NC1C1(C)CC2O1,3.08053,1.52795,1.40157,1.3853,78.18,-0.2266,0.0812,0.3077,1036.7447,0.171181,-403.095998,-403.088047,-403.087103,-403.127756,32.468,-1893.289406859,-1906.0755302431,-1917.337434266,-1756.969351699 -gdb_69538,CC12NC1C1(O)CC2C1,3.04128,1.52409,1.37398,1.5769,77.99,-0.2193,0.0774,0.2966,1029.4438,0.172162,-403.100389,-403.092651,-403.091707,-403.131845,32.371,-1896.044798878,-1908.964581679,-1920.226485702,-1759.535236 -gdb_69539,CC12OC1C1(C)CC2C1,3.06578,1.51002,1.35667,1.8059,81.53,-0.2437,0.0901,0.3338,1065.8894,0.18272,-387.060587,-387.052547,-387.051603,-387.092402,33.013,-2019.672857004,-2033.29231234,-2045.147212368,-1877.01119589 -gdb_69540,CC12OC1C1(C)CC2O1,3.16354,1.52507,1.39598,0.2241,74.09,-0.2331,0.0793,0.3124,1022.4252,0.158283,-422.980216,-422.972292,-422.971348,-423.012028,31.881,-1832.9060983161,-1844.8206116991,-1855.489519717,-1703.3574927751 -gdb_69541,CC12OC1C1(O)CC2C1,3.09809,1.53637,1.37664,2.5948,74.02,-0.2476,0.0718,0.3195,1012.0875,0.159244,-422.98629,-422.9786,-422.977656,-423.017763,31.761,-1836.7175879821,-1848.778938471,-1859.447846489,-1706.95625689 -gdb_69542,OC12CC1C1(O)CC2C1,2.97566,1.55266,1.3911,2.1637,74.33,-0.2429,0.0773,0.3202,997.286,0.159951,-422.979767,-422.972211,-422.971266,-423.010997,31.998,-1832.624346775,-1844.76978347,-1855.438063979,-1702.710530996 -gdb_69543,CC12CC1C1(C)CCC21,2.52724,1.51482,1.33781,0.275,89.28,-0.2244,0.0906,0.315,1131.4094,0.20569,-351.11702,-351.108345,-351.107401,-351.149431,35.401,-2191.4183052501,-2206.4170253681,-2219.457917406,-2036.0157014001 -gdb_69544,CC12CC1C1(C)COC21,2.5914,1.55471,1.35745,1.8521,81.98,-0.2366,0.0692,0.3058,1084.816,0.181984,-387.040372,-387.031927,-387.030982,-387.072709,33.667,-2006.9877625691,-2020.3530767601,-2032.207349279,-1864.653661153 -gdb_69545,CC12CC1C1(C)OCC21,2.71361,1.51067,1.364,1.8769,82.02,-0.2364,0.0777,0.3141,1083.4674,0.181852,-387.044366,-387.035947,-387.035003,-387.07664,33.762,-2009.4940335151,-2022.8756629401,-2034.730562968,-1867.1203990321 -gdb_69546,CC12CC1C1(O)CCC21,2.58004,1.52975,1.34598,1.1956,81.98,-0.2183,0.0777,0.296,1085.2122,0.181985,-387.042505,-387.034124,-387.03318,-387.074647,34.285,-2008.3262392661,-2021.7317140331,-2033.586614061,-1865.8697735951 -gdb_69547,CC12CC1C1(O)COC21,2.65206,1.56686,1.36754,0.7394,74.87,-0.2319,0.0599,0.2918,1038.3853,0.158297,-422.964586,-422.956478,-422.955534,-422.996597,32.479,-1823.0981326461,-1834.8971843731,-1845.566092391,-1693.6744013961 -gdb_69548,CC12CCC1C1(O)CC21,2.56863,1.53142,1.346,1.1101,81.79,-0.2307,0.0809,0.3116,1080.3377,0.182067,-387.039691,-387.031297,-387.030353,-387.071837,34.271,-2006.5604289401,-2019.9577460901,-2031.812646118,-1864.1064733051 -gdb_69549,CC12CN1C1(C)COC21,2.59675,1.63123,1.40077,0.6121,78.4,-0.2266,0.0568,0.2834,1044.876,0.170234,-403.080818,-403.072514,-403.07157,-403.11303,32.919,-1883.7638202391,-1896.3284329461,-1907.590336969,-1747.728654165 -gdb_69550,CC12COC1C1(O)CC21,2.63523,1.57075,1.36587,0.9557,74.48,-0.2379,0.0657,0.3036,1034.3289,0.158312,-422.962607,-422.954472,-422.953528,-422.994629,32.523,-1821.8562923351,-1833.638401319,-1844.307309337,-1692.439463684 -gdb_69551,CC12NC1C1(C)CCC21,2.60122,1.5334,1.34242,1.6877,86.11,-0.2158,0.0807,0.2965,1107.8206,0.194244,-367.15967,-367.151097,-367.150152,-367.192047,34.65,-2069.577392756,-2083.750938539,-2096.198207063,-1920.530827567 -gdb_69552,CC12NC1C1(C)COC21,2.67559,1.5528,1.36209,3.0684,78.88,-0.2225,0.0674,0.2899,1065.6513,0.170404,-403.078123,-403.0698,-403.068856,-403.110386,32.912,-1882.072683484,-1894.62537352,-1905.887277543,-1746.069520369 -gdb_69553,CC12NC1C1(C)OCC21,2.78497,1.52889,1.35868,3.1505,78.86,-0.2219,0.0754,0.2972,1063.4103,0.170335,-403.082229,-403.073945,-403.073001,-403.114412,32.992,-1884.649235438,-1897.226398325,-1908.488302348,-1748.5958716031 -gdb_69554,CC12NC1C1(O)CCC21,2.65965,1.54289,1.35698,1.6461,78.8,-0.219,0.0711,0.2901,1060.5094,0.170453,-403.084183,-403.07582,-403.074876,-403.116406,33.625,-1885.875388024,-1898.4029777001,-1909.664881723,-1749.847124549 -gdb_69555,CC12NC1C1(O)COC21,2.73245,1.56994,1.37087,1.9695,71.65,-0.2263,0.0592,0.2856,1018.501,0.146753,-439.001899,-438.993925,-438.992981,-439.033812,31.715,-1697.908204619,-1708.902162299,-1718.978074312,-1574.800351454 -gdb_69556,CC12OC1C1(C)CCC21,2.65458,1.54662,1.34573,1.7449,82.05,-0.2428,0.0811,0.324,1088.3198,0.181328,-387.046698,-387.038138,-387.037193,-387.079156,34.06,-2010.957384503,-2024.250535159,-2036.104807678,-1868.699211676 -gdb_69557,CC12OC1C1(C)COC21,2.7374,1.56544,1.36363,2.8858,74.88,-0.2382,0.0585,0.2967,1046.8637,0.157555,-422.964356,-422.956065,-422.955121,-422.996671,32.271,-1822.9538055761,-1834.6380231561,-1845.306931174,-1693.7208370621 -gdb_69558,CC12OC1C1(C)OCC21,2.85081,1.54067,1.36186,3.0287,74.89,-0.2376,0.064,0.3016,1044.3083,0.157471,-422.968643,-422.960392,-422.959448,-423.000869,32.358,-1825.6439366591,-1837.3532545991,-1848.022162617,-1696.3551198441 -gdb_69559,CC12OC1C1(O)CCC21,2.71297,1.55649,1.36059,0.8957,74.78,-0.2412,0.0695,0.3107,1040.7899,0.157596,-422.970617,-422.962289,-422.961344,-423.002896,32.99,-1826.8826394251,-1838.5436391721,-1849.211919681,-1697.627080587 -gdb_69560,CC12OC1C1(O)COC21,2.7948,1.58473,1.37303,2.1919,67.69,-0.2427,0.0523,0.295,999.1749,0.133916,-458.887425,-458.87949,-458.878546,-458.919376,31.059,-1638.3456778481,-1648.475555635,-1657.958471643,-1521.999234158 -gdb_69561,CC12OCC1C1(O)CC21,2.76228,1.527,1.37262,1.4612,74.59,-0.2424,0.0731,0.3155,1032.0742,0.158175,-422.966535,-422.958392,-422.957448,-422.998554,32.636,-1824.3211476871,-1836.098236599,-1846.767144617,-1694.9024365091 -gdb_69562,OC12CC1C1(O)CCC21,2.62414,1.54673,1.35378,2.2816,74.49,-0.2245,0.0747,0.2992,1034.1582,0.158259,-422.964737,-422.956615,-422.955671,-422.996649,33.185,-1823.1928865051,-1834.9831531061,-1845.652061124,-1693.707031864 -gdb_69563,OC12CC1C1(O)COC21,2.69925,1.58276,1.37523,0.7056,67.36,-0.2387,0.057,0.2957,988.039,0.13459,-458.886383,-458.878573,-458.877629,-458.918088,31.348,-1637.6918134701,-1647.9001298821,-1657.3830458901,-1521.1910025661 -gdb_69564,CC12CC1C1(CC1)C2=O,2.8372,1.47384,1.17433,3.0779,81.84,-0.2339,-0.0055,0.2284,1118.4688,0.158382,-385.875761,-385.867204,-385.86626,-385.908758,32.678,-1904.0354984841,-1915.5534261791,-1926.222334197,-1775.4865147801 -gdb_69565,CC12CC1C1(CN1)C2=O,2.85636,1.48254,1.17576,4.3412,78.26,-0.2296,-0.0137,0.216,1096.9789,0.147118,-401.91349,-401.905097,-401.904153,-401.946371,31.784,-1779.1066142011,-1789.8382731191,-1799.914185132,-1656.8622134201 -gdb_69566,CC12CC1C1(CO1)C2=O,2.8891,1.48814,1.17847,3.5542,74.37,-0.2385,-0.0241,0.2144,1077.901,0.134427,-421.795811,-421.787532,-421.786588,-421.82864,30.993,-1717.5329210851,-1727.4475632851,-1736.930479293,-1601.9934539691 -gdb_69567,CC12CN1C1(CC1)C2=O,2.80786,1.53968,1.21372,2.0071,78.32,-0.2397,-0.0191,0.2206,1079.0189,0.146438,-401.915325,-401.90691,-401.905966,-401.948185,31.896,-1780.258093216,-1790.975946936,-1801.051858949,-1658.0005147461 -gdb_69568,CC12NC1C1(CC1)C2=O,2.8854,1.47428,1.17367,3.5806,78.43,-0.2297,-0.0136,0.2161,1102.3107,0.146684,-401.909014,-401.900569,-401.899625,-401.941916,32.023,-1776.2978839171,-1786.9969123671,-1797.07282438,-1654.066660825 -gdb_69569,CC12NC1C1(CN1)C2=O,2.90169,1.4831,1.17516,5.061,74.9,-0.2254,-0.0216,0.2038,1081.144,0.135372,-417.945678,-417.937402,-417.936458,-417.978453,31.136,-1650.700702549,-1660.6165997671,-1670.099515775,-1534.767159781 -gdb_69570,CC12NC1C1(CO1)C2=O,2.9307,1.48701,1.18045,4.6478,70.89,-0.2331,-0.032,0.201,1061.8193,0.122666,-437.826425,-437.818267,-437.817323,-437.859121,30.346,-1588.139310267,-1597.240700803,-1606.130620806,-1478.8937584211 -gdb_69571,CC12OC1C1(CC1)C2=O,2.94037,1.46901,1.1746,2.8531,74.44,-0.2365,-0.0238,0.2127,1087.4163,0.133919,-421.792461,-421.784084,-421.783139,-421.82537,31.333,-1715.4307659351,-1725.283912253,-1734.766200752,-1599.9414995391 -gdb_69572,CC12OC1C1(CN1)C2=O,2.95725,1.47863,1.17683,4.2345,71.02,-0.2332,-0.0316,0.2017,1065.9736,0.122578,-437.828578,-437.820373,-437.819429,-437.86135,30.445,-1589.4903371441,-1598.562234757,-1607.45215476,-1480.2924759821 -gdb_69573,CC12OC1C1(CO1)C2=O,2.99205,1.48355,1.1817,3.9727,66.99,-0.2402,-0.0419,0.1984,1046.5447,0.109866,-457.708789,-457.700705,-457.699761,-457.741482,29.652,-1526.5926000381,-1534.8518734961,-1543.1487974941,-1424.0827297981 -gdb_69574,OC12CC1C1(CC1)C2=O,2.8708,1.48992,1.18169,2.9533,74.42,-0.2325,-0.0116,0.221,1068.394,0.134603,-421.794785,-421.786514,-421.78557,-421.827448,31.576,-1716.8890968511,-1726.808759123,-1736.291675131,-1601.2454632411 -gdb_69575,OC12CC1C1(CN1)C2=O,2.8892,1.50097,1.18312,3.777,70.81,-0.2287,-0.0195,0.2092,1046.7845,0.123252,-437.832131,-437.823981,-437.823037,-437.864769,30.725,-1591.7198766211,-1600.826287229,-1609.716207232,-1482.4379292531 -gdb_69576,OC12CC1C1(CO1)C2=O,2.92648,1.50781,1.18471,2.8703,67.07,-0.2369,-0.0294,0.2075,1027.8718,0.110536,-457.714171,-457.706122,-457.705178,-457.746801,29.941,-1529.9698534761,-1538.2510897491,-1546.548013747,-1427.4204501691 -gdb_69577,CC12CC1C1(CC1)C=C2,3.42112,1.29302,1.18072,0.2022,89.58,-0.2132,0.0227,0.2359,1161.5653,0.183153,-349.945848,-349.937703,-349.936759,-349.977954,33.32,-2084.3489546161,-2097.9031490161,-2109.758049044,-1942.1259222931 -gdb_69578,CC12CC1C1(CN1)C=C2,3.47813,1.3037,1.18519,1.7573,85.6,-0.2214,0.0142,0.2356,1135.1083,0.172016,-365.986793,-365.978811,-365.977867,-366.018796,32.36,-1961.438139277,-1974.2054373911,-1985.467341414,-1825.5278474941 -gdb_69579,CC12CC1C1(CO1)C=C2,3.56208,1.30648,1.18366,1.9935,81.82,-0.229,0.0031,0.2321,1116.7933,0.159244,-385.869537,-385.861658,-385.860714,-385.901506,31.599,-1900.129882468,-1912.0732612651,-1922.742169283,-1770.9358195121 -gdb_69580,CC12NC1C1(CC1)C=C2,3.53164,1.30591,1.17961,1.5568,86.01,-0.2216,0.0174,0.2391,1140.782,0.171673,-365.98549,-365.977472,-365.976528,-366.017519,32.533,-1960.62049505,-1973.36520284,-1984.627106863,-1824.726518501 -gdb_69581,CC12NC1C1(CN1)C=C2,3.5872,1.31657,1.18433,2.9846,82.07,-0.2282,0.0089,0.2371,1114.7706,0.160452,-382.025271,-382.017414,-382.01647,-382.057206,31.599,-1836.979259235,-1848.935815721,-1859.604723739,-1707.4036708071 -gdb_69582,CC12NC1C1(CO1)C=C2,3.66239,1.31649,1.18457,3.2853,78.22,-0.2308,-0.0019,0.2289,1097.2095,0.147643,-401.906621,-401.898869,-401.897925,-401.93849,30.859,-1774.79625488,-1785.9301470671,-1796.00605908,-1651.916814991 -gdb_69583,CC12OC1C1(CC1)C=C2,3.63238,1.31227,1.17967,1.848,81.96,-0.2325,0.0052,0.2377,1123.0755,0.158845,-385.871975,-385.864003,-385.863059,-385.904042,31.884,-1901.6597494101,-1913.5447698701,-1924.213677888,-1772.527182336 -gdb_69584,CC12OC1C1(CN1)C=C2,3.68669,1.32249,1.1847,2.504,78.09,-0.2383,-0.0037,0.2346,1097.3484,0.147634,-401.910893,-401.90309,-401.902146,-401.942849,30.939,-1777.4769733281,-1788.5788625561,-1798.654774569,-1654.6521267221 -gdb_69585,CC12OC1C1(CO1)C=C2,3.76482,1.32283,1.18457,3.3489,74.17,-0.2489,-0.0147,0.2342,1079.9415,0.134827,-421.791219,-421.783518,-421.782574,-421.823121,30.202,-1714.6513997571,-1724.9287421591,-1734.411658167,-1598.5302317981 -gdb_69586,OC12CC1C1(CC1)C=C2,3.4977,1.30542,1.18536,1.2501,81.95,-0.2183,0.0184,0.2367,1109.222,0.159388,-385.867495,-385.859604,-385.85866,-385.899365,32.247,-1898.8485090901,-1910.784357779,-1921.453265797,-1769.5923227431 -gdb_69587,OC12CC1C1(CN1)C=C2,3.55248,1.31676,1.1909,1.419,78.02,-0.2268,0.0093,0.2361,1082.6642,0.14823,-401.907949,-401.900221,-401.899277,-401.939721,31.289,-1775.629586832,-1786.778539235,-1796.854451248,-1652.6892785701 -gdb_69588,OC12CC1C1(CO1)C=C2,3.63668,1.31997,1.18972,1.5046,74.21,-0.2328,-0.0022,0.2306,1064.1369,0.135437,-421.790201,-421.78258,-421.781636,-421.821935,30.528,-1714.0125955951,-1724.3401387171,-1733.823054725,-1597.786006124 -gdb_69589,CC12CC1C1(CC1)CC2,3.10218,1.27065,1.17709,0.2147,89.77,-0.238,0.0911,0.3291,1203.6445,0.207118,-351.153299,-351.144865,-351.14392,-351.185692,34.678,-2214.183704261,-2229.3336540481,-2242.373918577,-2058.7698052491 -gdb_69590,CC12CC1C1(CC1)CO2,3.27401,1.29684,1.20694,1.2414,82.65,-0.2222,0.0892,0.3114,1151.0934,0.182809,-387.070563,-387.062294,-387.06135,-387.102931,33.303,-2025.9328867881,-2039.4086425631,-2051.263542591,-1883.6182381511 -gdb_69591,CC12CC1C1(CC1)OC2,3.31143,1.30064,1.2187,1.5161,83.11,-0.2265,0.0903,0.3168,1146.1962,0.182833,-387.075193,-387.066949,-387.066005,-387.107478,33.261,-2028.8382534581,-2042.3296969581,-2054.184596986,-1886.4715215741 -gdb_69592,CC12CC1C1(CN1)CO2,3.35925,1.30219,1.19836,2.1414,78.98,-0.2243,0.0775,0.3018,1129.032,0.171578,-403.11265,-403.104495,-403.10355,-403.14503,32.424,-1903.738686727,-1916.3967982751,-1927.658074789,-1767.8089421651 -gdb_69593,CC12CC1C1(CO1)CC2,3.23677,1.2747,1.16641,2.0429,82.29,-0.2489,0.0835,0.3324,1164.3647,0.183205,-387.079423,-387.071246,-387.070302,-387.111703,32.998,-2031.4926165281,-2045.0261031311,-2056.881003159,-1889.1227470991 -gdb_69594,CC12CC1C1(CO1)CO2,3.44161,1.30285,1.19212,1.5909,75.24,-0.2341,0.0769,0.311,1112.2667,0.158721,-422.995196,-422.987128,-422.986184,-423.027557,31.706,-1842.3061831361,-1854.1303352231,-1864.799243241,-1713.1020800361 -gdb_69595,CC12CCC3(CC3)C1O2,3.29337,1.28573,1.17512,1.791,82.53,-0.2496,0.0943,0.3438,1165.5855,0.182818,-387.08474,-387.076415,-387.075471,-387.117187,33.314,-2034.8290818811,-2048.2696971521,-2060.12459718,-1892.5640064551 -gdb_69596,CC12CCC3(CN3)C1N2,3.28162,1.27942,1.17015,2.9417,82.44,-0.2318,0.0716,0.3034,1161.1716,0.184598,-383.239504,-383.231325,-383.230381,-383.271811,32.915,-1971.0697749181,-1984.6013789941,-1996.456279022,-1828.3566580661 -gdb_69597,CC12CCC3(CN3)C1O2,3.37529,1.28739,1.17466,2.9017,78.81,-0.2396,0.08,0.3196,1142.7836,0.171685,-403.125172,-403.117039,-403.116095,-403.157465,32.337,-1911.5963544251,-1924.2682711711,-1935.530175194,-1775.6120165801 -gdb_69598,CC12CCC3(CO3)C1N2,3.34249,1.28314,1.16455,2.6451,78.69,-0.245,0.077,0.3221,1143.3592,0.17183,-403.123339,-403.115256,-403.114312,-403.155622,32.185,-1910.4461304281,-1923.1494226241,-1934.411326647,-1774.4555174931 -gdb_69599,CC12CCC3(CO3)C1O2,3.4321,1.29093,1.16976,3.3077,75.03,-0.2505,0.0779,0.3284,1125.1141,0.158884,-423.007779,-422.999745,-422.9988,-423.040039,31.61,-1850.2021288831,-1862.0476162761,-1872.7158967851,-1720.9346473741 -gdb_69600,CC12COC3(CC3)C1N2,3.43242,1.30644,1.21651,1.2504,79.4,-0.2311,0.0912,0.3223,1125.1799,0.171612,-403.1201,-403.11199,-403.111046,-403.152328,32.359,-1908.413628777,-1921.09997823,-1932.361882253,-1772.388502847 -gdb_69601,CC12COC3(CC3)C1O2,3.51934,1.31215,1.20507,2.3165,76.07,-0.2334,0.0886,0.322,1114.1866,0.158377,-423.000886,-422.992754,-422.991809,-423.033264,31.903,-1845.8767093461,-1857.660700857,-1868.328981366,-1716.683273899 -gdb_69602,OC12CC1C1(CC1)CC2,3.16213,1.28221,1.18317,1.2839,82.38,-0.2398,0.0817,0.3215,1151.4991,0.183409,-387.076167,-387.068,-387.067056,-387.108327,33.584,-2029.449447224,-2042.989208917,-2054.844108945,-1887.004276715 -gdb_69603,OC12CC1C1(CC1)OC2,3.37565,1.31238,1.22376,1.3674,75.76,-0.2303,0.0704,0.3007,1094.9768,0.159086,-422.996264,-422.988299,-422.987355,-423.028284,32.184,-1842.9763627481,-1854.865148262,-1865.53405628,-1713.5582790791 -gdb_69604,OC12CC1C1(CO1)CC2,3.29971,1.28678,1.17301,1.9693,74.97,-0.2521,0.0766,0.3287,1111.6776,0.15948,-423.002166,-422.994252,-422.993308,-423.034214,31.903,-1846.6799208661,-1858.6007093391,-1869.269617357,-1717.2794074491 -gdb_69605,CC12CC1C1(CC21)C#C,3.25612,1.22012,1.15468,1.0353,87.77,-0.2035,0.0381,0.2417,1168.0148,0.157523,-348.658283,-348.649821,-348.648876,-348.690765,33.982,-1904.241948945,-1915.820117504,-1926.488398013,-1775.6258217781 -gdb_69606,CC12CC1C1(CC21)C#N,3.27756,1.22281,1.16034,4.5751,81.64,-0.2297,0.0174,0.2471,1140.2066,0.147545,-364.766282,-364.758245,-364.757301,-364.798558,31.631,-1823.408122092,-1834.3638017231,-1844.439713736,-1701.0401020381 -gdb_69607,CC12CC1C1(CN21)C#C,3.30575,1.25886,1.20202,1.5047,84.08,-0.2179,0.019,0.2369,1125.1755,0.145569,-364.696599,-364.688271,-364.687326,-364.729,33.152,-1779.6814124451,-1790.4544869571,-1800.529771461,-1657.3918310161 -gdb_69608,CC12CC1C1(CN21)C#N,3.32253,1.26203,1.20734,4.699,78.08,-0.2441,-0.0025,0.2416,1098.5795,0.135388,-380.802108,-380.794166,-380.793222,-380.834322,30.952,-1697.285088182,-1707.4112009151,-1716.894116923,-1581.2555365371 -gdb_69609,CC12CC1C1(NC21)C#C,3.4907,1.19857,1.1522,1.4305,84.69,-0.205,0.0265,0.2316,1152.9028,0.146013,-364.698601,-364.690308,-364.689364,-364.730944,33.112,-1780.937685463,-1791.7327227901,-1801.808634803,-1658.6117085121 -gdb_69610,CC12CC1C1(NC21)C#N,3.49625,1.20465,1.15866,3.7538,78.68,-0.2304,0.0046,0.2351,1124.3857,0.135896,-380.804126,-380.796235,-380.795291,-380.836281,30.853,-1698.551401344,-1708.7095170361,-1718.192433044,-1582.4848266681 -gdb_69611,CC12CC1C1(OC21)C#C,3.62046,1.18944,1.15287,2.0477,80.38,-0.2263,0.0121,0.2385,1139.5365,0.13323,-384.581099,-384.572901,-384.571957,-384.613429,32.336,-1719.47506144,-1729.4411593781,-1738.924075386,-1603.8784910051 -gdb_69612,CC12CC1C1(OC21)C#N,3.63253,1.19369,1.1581,4.579,74.46,-0.252,-0.0112,0.2408,1112.0241,0.122981,-400.684758,-400.676927,-400.675983,-400.716916,30.209,-1635.9178455271,-1645.225059015,-1654.114979018,-1526.5907175111 -gdb_69613,CC12CN1C1(CC21)C#C,3.25397,1.27935,1.19892,2.017,84.33,-0.2167,0.0259,0.2426,1122.3557,0.145685,-364.697028,-364.688726,-364.687782,-364.729384,33.122,-1779.950613806,-1790.740003552,-1800.815915565,-1657.632794472 -gdb_69614,CC12CN1C1(CC21)C#N,3.27445,1.28248,1.20517,5.3531,78.21,-0.2434,0.0037,0.2471,1095.2673,0.135525,-380.803296,-380.795382,-380.794438,-380.835472,30.896,-1698.030568874,-1708.1742518591,-1717.657167867,-1581.977171887 -gdb_69615,CC12NC1C1(CC21)C#C,3.43933,1.21036,1.14947,1.934,84.43,-0.2049,0.0366,0.2414,1150.6078,0.145952,-364.700935,-364.692619,-364.691675,-364.733303,33.219,-1782.402291469,-1793.182896089,-1803.258808102,-1660.092002243 -gdb_69616,CC12NC1C1(CC21)C#N,3.46057,1.21339,1.15508,4.6917,78.36,-0.2288,0.0159,0.2447,1122.6266,0.135942,-380.808861,-380.800968,-380.800024,-380.841028,30.875,-1701.522656459,-1711.6795171331,-1721.162433141,-1585.463611891 -gdb_69617,CC12NC1C1(NC21)C#C,3.62756,1.19162,1.1497,2.7946,81.52,-0.2023,0.0239,0.2263,1137.0916,0.134125,-380.730502,-380.722294,-380.72135,-380.762817,32.481,-1652.351678728,-1662.310874067,-1671.793790075,-1536.385505492 -gdb_69618,CC12NC1C1(NC21)C#N,3.63602,1.19708,1.15613,4.2741,75.55,-0.2253,0.0021,0.2274,1108.6374,0.123954,-396.835954,-396.828137,-396.827193,-396.868094,30.247,-1569.919586452,-1579.2349575571,-1588.12487756,-1460.220973108 -gdb_69619,CC12NC1C1(OC21)C#C,3.77809,1.18117,1.14948,3.5336,77.2,-0.2227,0.0099,0.2326,1124.5037,0.121434,-400.612859,-400.604769,-400.603825,-400.645125,31.649,-1590.800575936,-1599.945264593,-1608.835184596,-1481.541218892 -gdb_69620,CC12NC1C1(OC21)C#N,3.79194,1.18486,1.15493,5.3121,71.34,-0.2436,-0.0136,0.2301,1096.9903,0.111129,-416.716389,-416.708655,-416.707711,-416.748501,29.545,-1507.162411362,-1515.6413129701,-1523.938236968,-1404.183791899 -gdb_69621,CC12OC1C1(CC21)C#C,3.57611,1.20286,1.14612,1.6416,80.45,-0.2213,0.029,0.2503,1135.775,0.133199,-384.588095,-384.579852,-384.578908,-384.620459,32.528,-1723.8651144041,-1733.802974437,-1743.285890445,-1608.289879275 -gdb_69622,CC12OC1C1(CC21)C#N,3.60196,1.20468,1.15126,3.8756,74.5,-0.2522,0.008,0.2602,1108.2395,0.12316,-400.695161,-400.68733,-400.686386,-400.727334,30.202,-1642.4458216541,-1651.753035142,-1660.642955145,-1533.128106273 -gdb_69623,CC12OC1C1(NC21)C#C,3.78786,1.18402,1.14494,3.0126,77.56,-0.219,0.0166,0.2356,1122.9106,0.121462,-400.617718,-400.609592,-400.608648,-400.65002,31.75,-1593.8496421671,-1602.9717405,-1611.861660503,-1484.612875447 -gdb_69624,CC12OC1C1(NC21)C#N,3.80151,1.18783,1.15097,3.7027,71.72,-0.2475,-0.0057,0.2418,1094.9662,0.11128,-416.722383,-416.714649,-416.713705,-416.754504,29.519,-1510.923700308,-1519.402601916,-1527.699525914,-1407.9507284261 -gdb_69625,CC12OC1C1(OC21)C#C,3.95043,1.17465,1.14415,3.29,73.36,-0.2434,0.0021,0.2455,1110.4324,0.108717,-420.498772,-420.49075,-420.489806,-420.531044,30.945,-1531.480895148,-1539.7797016731,-1548.076625671,-1428.962867291 -gdb_69626,CC12OC1C1(OC21)C#N,3.96952,1.17687,1.14936,4.5082,67.61,-0.2763,-0.0218,0.2545,1083.3763,0.098468,-436.601402,-436.593756,-436.592812,-436.633487,28.801,-1447.2779724741,-1454.92354213,-1462.627470123,-1351.019974401 -gdb_69627,OC12CC1C1(CC21)C#C,3.38125,1.21607,1.15711,0.6947,79.93,-0.2066,0.0344,0.241,1119.2143,0.1339,-384.579567,-384.571476,-384.570532,-384.61167,32.739,-1718.513717652,-1728.5469590531,-1738.029875061,-1602.7747026741 -gdb_69628,OC12CC1C1(CC21)C#N,3.39233,1.22317,1.16477,5.4151,74.31,-0.2354,0.0155,0.2509,1091.5094,0.123796,-400.686616,-400.678899,-400.677955,-400.718558,30.486,-1637.0837572491,-1646.462506763,-1655.352426766,-1527.621087289 -gdb_69629,OC12CC1C1(NC21)C#C,3.6142,1.19869,1.15643,1.1533,77.18,-0.2101,0.0247,0.2348,1103.7258,0.122304,-400.619189,-400.611215,-400.610271,-400.651217,31.954,-1594.7727079061,-1603.990187607,-1612.88010761,-1485.3640037201 -gdb_69630,OC12CC1C1(NC21)C#N,3.62377,1.20425,1.16296,4.3267,71.28,-0.2364,0.0025,0.2389,1075.4293,0.11215,-416.724312,-416.716743,-416.715798,-416.756141,29.701,-1512.134165169,-1520.7166057621,-1529.012902251,-1408.977960659 -gdb_69631,OC12CC1C1(OC21)C#C,3.74203,1.19136,1.15771,1.2647,72.9,-0.2318,0.0099,0.2417,1089.5171,0.109612,-420.501028,-420.493188,-420.492244,-420.532978,31.127,-1532.8965554521,-1541.3095686151,-1549.606492613,-1430.176469697 -gdb_69632,OC12CC1C1(OC21)C#N,3.75993,1.19478,1.16322,4.8277,67.1,-0.2583,-0.0138,0.2446,1062.2291,0.099286,-436.604239,-436.596763,-436.595819,-436.636011,29.022,-1449.0582155071,-1456.810461693,-1464.514389686,-1352.603807117 -gdb_69633,CC12CC1C1(CC21)C=O,3.49455,1.17167,1.13484,3.3436,81.93,-0.218,-0.0221,0.1959,1168.9301,0.157806,-385.840416,-385.832051,-385.831107,-385.873056,32.568,-1881.8561928791,-1893.4946023021,-1904.16351032,-1753.0831884621 -gdb_69634,CC12CC1C1(CN21)C=O,3.51989,1.21437,1.17547,3.7793,77.91,-0.2321,-0.0402,0.1919,1128.0744,0.145809,-401.874839,-401.866548,-401.865604,-401.907531,31.833,-1754.8527638421,-1765.6484286781,-1775.724340691,-1632.4897638601 -gdb_69635,CC12CC1C1(NC21)C=O,3.73007,1.17294,1.13867,2.981,78.99,-0.2172,-0.0333,0.1838,1146.4984,0.146501,-401.881678,-401.873538,-401.872594,-401.914063,31.596,-1759.1442978931,-1770.0347165881,-1780.110628601,-1636.5886526481 -gdb_69636,CC12CC1C1(OC21)C=O,3.83516,1.15157,1.12477,4.1263,74.47,-0.2383,-0.0428,0.1955,1145.2511,0.13326,-421.757455,-421.749251,-421.748307,-421.790159,31.103,-1693.4641858811,-1703.4258912561,-1712.9088072641,-1577.8462801401 -gdb_69637,CC12CN1C1(CC21)C=O,3.48851,1.21902,1.1811,3.4517,78,-0.2316,-0.0297,0.2019,1124.125,0.146094,-401.880954,-401.872758,-401.871813,-401.91345,31.709,-1758.689981377,-1769.545259568,-1779.620544072,-1636.203989631 -gdb_69638,CC12NC1C1(CC21)C=O,2.99276,1.30261,1.17926,3.0754,78.66,-0.2175,-0.016,0.2015,1121.1516,0.146559,-401.884628,-401.876486,-401.875542,-401.917149,31.624,-1760.9954494431,-1771.8846131201,-1781.960525133,-1638.525145422 -gdb_69639,CC12NC1C1(NC21)C=O,3.88369,1.15983,1.1377,4.1807,75.59,-0.2134,-0.0352,0.1782,1132.0726,0.134608,-417.912682,-417.904625,-417.90368,-417.945041,30.969,-1629.995415585,-1640.048737274,-1649.531025773,-1513.800829073 -gdb_69640,CC12NC1C1(OC21)C=O,4.01267,1.13821,1.1228,5.2725,71.12,-0.2316,-0.0449,0.1867,1131.356,0.121451,-437.78861,-437.780496,-437.779552,-437.821289,30.431,-1564.4100574321,-1573.5390583641,-1582.428978367,-1455.153837933 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-gdb_69657,CC12CC3(COC3)C1O2,4.2538,1.11191,1.04093,2.4984,75.32,-0.2435,0.0709,0.3144,1205.9758,0.158066,-422.96781,-422.959476,-422.958532,-423.001003,31.51,-1825.1212216621,-1836.7784563551,-1847.447364373,-1696.4392060501 -gdb_69658,CC12CN1C1(COC1)C2,4.00859,1.17093,1.08087,2.8085,78.73,-0.2371,0.0644,0.3015,1188.2623,0.170572,-403.085299,-403.07691,-403.075966,-403.118435,32.132,-1886.5756880681,-1899.0869625101,-1910.348866533,-1751.12034031 -gdb_69659,OC12CC1C1(CCC1)C2,3.81385,1.14739,1.06737,1.1338,82.71,-0.2436,0.0834,0.3271,1215.078,0.18251,-387.046695,-387.038346,-387.037401,-387.079277,33.56,-2010.955501976,-2024.3810570311,-2036.23532955,-1868.775140265 -gdb_69660,OC12CC1C1(CCO1)C2,4.04914,1.16924,1.0804,0.6817,75.65,-0.2372,0.0768,0.314,1165.8954,0.158642,-422.974262,-422.966021,-422.965077,-423.00732,31.924,-1829.1699097301,-1840.8855027601,-1851.554410778,-1700.403180403 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-gdb_69665,CC12NC1C1=CCCC21,3.54429,1.3876,1.16955,1.6165,86.55,-0.2185,0.0163,0.2347,1120.8262,0.172302,-365.957168,-365.949421,-365.948476,-365.988966,31.373,-1942.848185152,-1955.762947881,-1967.024224395,-1806.809254024 -gdb_69666,CC12NC1C1=CCOC21,3.56757,1.4748,1.21547,2.2354,79.36,-0.2222,0.0009,0.2231,1055.3152,0.148046,-401.869971,-401.862387,-401.861443,-401.901777,29.809,-1751.7980500301,-1763.0373637291,-1773.113275742,-1628.879077074 -gdb_69667,CC12OC1C1=CCCC21,3.61527,1.40062,1.17456,1.5012,82.26,-0.2318,0.0065,0.2383,1099.6274,0.159524,-385.842509,-385.83481,-385.833866,-385.874342,30.708,-1883.1695692161,-1895.225899633,-1905.894807651,-1753.890165036 -gdb_69668,CC12OC1C1=CCOC21,3.63182,1.4876,1.22146,1.9264,75.13,-0.2338,-0.0086,0.2252,1034.9962,0.13528,-421.754482,-421.746944,-421.746,-421.786328,29.143,-1691.5986016241,-1701.978227993,-1711.461144001,-1575.4422931611 -gdb_69669,OC12CC1C1=CCCC21,3.5185,1.38558,1.16646,1.4766,82.28,-0.2166,0.0202,0.2368,1092.9078,0.160077,-385.843692,-385.836071,-385.835127,-385.875355,31.031,-1883.911912363,-1896.0171884821,-1906.6860965,-1754.5258316531 -gdb_69670,OC12CC1C1=CCOC21,3.5732,1.47008,1.21807,1.3996,74.95,-0.2222,0.0037,0.2259,1025.121,0.136093,-421.759334,-421.751971,-421.751026,-421.790834,29.358,-1694.6432752921,-1705.1327157361,-1714.615004235,-1578.2698487151 -gdb_69671,CC12CC1C1C(C#C)C21,3.24714,1.26985,1.16783,1.0258,86.1,-0.2091,0.0425,0.2516,1145.2873,0.157746,-348.646911,-348.638568,-348.637623,-348.679335,33.468,-1897.105916597,-1908.7587587271,-1919.427039236,-1768.453393908 -gdb_69672,CC12CC1C1C(C#C)N21,3.17917,1.33238,1.2356,1.2953,83.09,-0.2172,0.0243,0.2415,1095.1773,0.145879,-364.68567,-364.677448,-364.676504,-364.718005,32.667,-1772.8233665841,-1783.6629570501,-1793.738869063,-1650.4923695611 -gdb_69673,CC12CC1C1C(C#N)C21,3.24731,1.29113,1.18514,4.4746,80.28,-0.2285,0.0225,0.251,1110.6325,0.147589,-364.755843,-364.747876,-364.746932,-364.788091,31.306,-1816.8575556411,-1827.8571609021,-1837.933072915,-1694.4719653351 -gdb_69674,CC12CC1C1C(C#N)N21,3.18228,1.35556,1.25434,3.6789,77.32,-0.2394,0.0026,0.242,1061.4712,0.135587,-380.792415,-380.784554,-380.78361,-380.82458,30.584,-1691.2026434451,-1701.3795844071,-1710.862500415,-1575.1423438591 -gdb_69675,CC12CC1N1C(C#C)C21,3.41142,1.29136,1.17685,1.5837,82.91,-0.218,0.0241,0.242,1116.6859,0.145921,-364.683248,-364.67502,-364.674076,-364.715592,32.61,-1771.303539786,-1782.1393651981,-1792.215277211,-1648.9781903441 -gdb_69676,CC12CC1N1C(C#N)C21,3.39979,1.31511,1.19537,3.7964,77.1,-0.24,0.0022,0.2422,1082.1567,0.135631,-380.7899,-380.78203,-380.781086,-380.822083,30.526,-1689.62445831,-1699.7957516911,-1709.278667699,-1573.5754538861 -gdb_69677,CC12CN1C1C(C#C)C21,3.4041,1.27779,1.18212,1.3887,82.74,-0.2233,0.0342,0.2575,1117.2888,0.14601,-364.687915,-364.679705,-364.678761,-364.720258,32.605,-1774.232124289,-1785.0792448631,-1795.155156876,-1651.906147338 -gdb_69678,CC12CN1C1C(C#N)C21,3.39336,1.29923,1.20063,3.7696,77.02,-0.242,0.0136,0.2556,1082.9207,0.135797,-380.795737,-380.7879,-380.786956,-380.827906,30.469,-1693.287228343,-1703.479229521,-1712.962145529,-1577.229438793 -gdb_69679,CC12NC1C1C(C#C)C21,3.23324,1.32325,1.20351,2.7105,82.98,-0.2007,0.0481,0.2489,1107.922,0.146045,-364.686242,-364.678029,-364.677085,-364.718547,32.715,-1773.182301732,-1784.027539779,-1794.103451792,-1650.832479439 -gdb_69680,CC12NC1C1C(C#N)C21,3.23391,1.3563,1.22825,5.9783,77.24,-0.2227,0.0297,0.2525,1068.9971,0.135948,-380.797346,-380.789537,-380.788592,-380.829432,30.506,-1694.296890324,-1704.5064617541,-1713.988750253,-1578.187017527 -gdb_69681,CC12OC1C1C(C#C)C21,3.16656,1.39029,1.24337,2.6071,78.66,-0.2237,0.0387,0.2624,1069.1535,0.133352,-384.575009,-384.566876,-384.565932,-384.607302,31.985,-1715.6535316301,-1725.660417653,-1735.143333661,-1600.033743362 -gdb_69682,CC12OC1C1C(C#N)C21,3.1736,1.42054,1.26676,6.0504,73.08,-0.2511,0.0193,0.2704,1033.2631,0.123204,-400.684519,-400.676779,-400.675835,-400.716602,29.803,-1635.7678708761,-1645.132187683,-1654.022107686,-1526.3936796851 -gdb_69683,OC12CC1C1C(C#C)C21,3.26001,1.28944,1.17989,1.9442,78.4,-0.2082,0.0375,0.2457,1090.1575,0.134177,-384.568088,-384.560125,-384.559181,-384.600133,32.199,-1711.310541841,-1721.4241043941,-1730.907020402,-1595.5351313411 -gdb_69684,OC12CC1C1C(C#N)C21,3.26378,1.31122,1.19747,5.2077,72.72,-0.2275,0.0171,0.2446,1055.9603,0.12398,-400.676398,-400.668811,-400.667867,-400.708262,30.043,-1630.6718702871,-1640.132195971,-1649.022115974,-1521.1602546251 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-gdb_69709,CC12NC1C1C2CC1=O,3.84508,1.32028,1.20657,4.3447,76,-0.2183,-0.0123,0.206,1072.4334,0.147199,-401.903113,-401.895342,-401.894398,-401.935198,30.696,-1772.5949533081,-1783.7169228241,-1793.792834837,-1649.8510553631 -gdb_69710,CC12NC1C1C2NC1=O,3.93543,1.35159,1.24006,5.1021,72.36,-0.2257,0.0287,0.2545,1038.1333,0.136791,-417.97163,-417.964101,-417.963157,-418.003344,29.725,-1666.985816117,-1677.3704625581,-1686.853378566,-1550.3864863001 -gdb_69711,CC12NC1C1C2OC1=N,3.99888,1.35919,1.24848,4.3189,73.6,-0.2361,0.0294,0.2655,1040.1082,0.136482,-417.946193,-417.938747,-417.937803,-417.97786,29.434,-1651.023869684,-1661.460599372,-1670.94351538,-1534.3950469441 -gdb_69712,CC12NC1C1C2OC1=O,4.00275,1.36712,1.25548,5.8037,68.27,-0.2408,0.0125,0.2532,1016.3835,0.124481,-437.850907,-437.843619,-437.842675,-437.88251,28.411,-1603.5019856051,-1613.149308971,-1622.039228974,-1493.5705664221 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-gdb_69717,OC12CC1C1C2CC1=O,3.7669,1.31698,1.19576,2.634,71.71,-0.2307,-0.0238,0.2069,1045.4423,0.134916,-421.783059,-421.775417,-421.774473,-421.815001,30.365,-1709.5309263171,-1719.8452917501,-1729.328207758,-1593.434858718 -gdb_69718,OC12CC1C1C2NC1=O,3.937,1.33124,1.21884,3.5487,68.02,-0.2372,0.0238,0.2609,1015.8712,0.124482,-437.854082,-437.84666,-437.845716,-437.885713,29.447,-1605.4943266801,-1615.0575638401,-1623.947483843,-1495.5804777491 -gdb_69719,OC12CC1C1C2OC1=N,4.01005,1.34143,1.23524,2.3655,69.08,-0.2536,0.0209,0.2746,1014.41,0.124368,-437.831253,-437.823969,-437.823025,-437.862754,29.034,-1591.1689237191,-1600.8187571211,-1609.708677124,-1481.1734986181 -gdb_69720,OC12CC1C1C2OC1=O,4.0338,1.3434,1.23788,3.3925,63.85,-0.2571,0.0025,0.2596,992.8089,0.11238,-457.735253,-457.72813,-457.727186,-457.766684,27.994,-1543.1989982141,-1552.0613078211,-1560.3582318191,-1439.897211616 -gdb_69721,OC12CC1N1C2CC1=O,3.77031,1.41323,1.24172,3.3512,68.41,-0.2361,-0.0086,0.2275,996.7943,0.124149,-437.838304,-437.83104,-437.830096,-437.869802,28.898,-1595.593489678,-1605.25587326,-1614.145793263,-1485.59618205 -gdb_69722,CC12CC1C1C3CC1C23,3.5055,1.58212,1.38782,0.214,85.6,-0.2417,0.1022,0.3438,1020.7006,0.184946,-349.900892,-349.893859,-349.892915,-349.931756,30.179,-2056.138660012,-2070.3906444201,-2082.245544448,-1913.1362615111 -gdb_69723,CC12CC1C1C3CN1C23,3.54454,1.62883,1.42045,1.4566,82.01,-0.2192,0.0923,0.3115,989.3921,0.173332,-365.931242,-365.924305,-365.923361,-365.962053,29.424,-1926.5793868181,-1940.0024318371,-1951.26433586,-1789.9211043071 -gdb_69724,CC12CC1C1C3OC1C23,3.59841,1.57362,1.38147,2.1443,77.53,-0.2283,0.0825,0.3107,984.7754,0.160377,-385.810901,-385.803995,-385.803051,-385.841739,29.132,-1863.3352647441,-1875.8892097981,-1886.558117816,-1733.4314891091 -gdb_69725,CC12CC1N1C3CC1C23,3.60587,1.61424,1.41483,1.5507,81.95,-0.2195,0.0995,0.3191,991.443,0.172892,-365.929543,-365.922574,-365.92163,-365.960375,29.603,-1925.513249027,-1938.916213758,-1950.178117781,-1788.8681442051 -gdb_69726,CC12CN1C1C3CC1C23,3.6038,1.63075,1.4269,1.3706,81.91,-0.2269,0.0991,0.326,985.2212,0.173228,-365.943277,-365.936374,-365.935429,-365.974064,29.34,-1934.131457633,-1947.5758379581,-1958.837114472,-1797.458114906 -gdb_69727,CC12CN1C1C3OC1C23,3.69989,1.62227,1.42073,1.8514,73.94,-0.2273,0.0728,0.3001,949.5331,0.148539,-401.851413,-401.84463,-401.843685,-401.882179,28.313,-1740.152738008,-1751.8946864161,-1761.96997092,-1616.581155692 -gdb_69728,CC12NC1C1C3CN1C23,3.6675,1.62646,1.42797,1.0703,78.52,-0.2196,0.0791,0.2986,969.6029,0.161895,-381.971191,-381.964392,-381.963448,-382.00192,28.619,-1803.043572515,-1815.664033523,-1826.332941541,-1672.711208233 -gdb_69729,CC12NC1C1C3OC1C23,3.72607,1.57493,1.39029,3.1334,74.12,-0.2285,0.0767,0.3052,963.9994,0.148941,-401.852328,-401.845569,-401.844625,-401.88307,28.32,-1740.726908743,-1752.4839173671,-1762.55982938,-1617.140266211 -gdb_69730,CC12OC1C1C3CC1C23,3.71051,1.57984,1.3995,1.8494,77.96,-0.2455,0.0806,0.3261,983.6803,0.160679,-385.827088,-385.820239,-385.819295,-385.857901,28.753,-1873.4927529271,-1886.082465994,-1896.751374012,-1743.573289567 -gdb_69731,CC12OC1C1C3CN1C23,3.75762,1.62097,1.42975,0.4842,74.4,-0.2302,0.066,0.2962,954.0636,0.148996,-401.854716,-401.847963,-401.847019,-401.885474,28.005,-1742.2254002351,-1753.986173913,-1764.062085926,-1618.648797847 -gdb_69732,CC12OC1C1C3OC1C23,3.81668,1.57228,1.39199,2.1927,70.01,-0.2368,0.0663,0.3031,948.0119,0.136051,-421.736082,-421.729367,-421.728422,-421.766858,27.706,-1680.0524360241,-1690.9485023001,-1700.430790799,-1563.224692931 -gdb_69733,OC12CC1C1C3CC1C23,3.61607,1.58489,1.39813,1.3948,78.1,-0.2292,0.0763,0.3055,972.8195,0.161338,-385.822599,-385.815899,-385.814955,-385.853126,29.008,-1870.6758650261,-1883.3590769341,-1894.027984952,-1740.576934092 -gdb_69734,OC12CC1C1C3CN1C23,3.6549,1.63563,1.43371,1.2672,74.48,-0.2225,0.0792,0.3017,940.8445,0.149795,-401.853559,-401.847004,-401.84606,-401.883989,28.159,-1741.4993723221,-1753.3843927821,-1763.460304795,-1617.716946982 -gdb_69735,OC12CC1C1C3OC1C23,3.71006,1.58106,1.39633,2.1594,70.25,-0.2292,0.0712,0.3004,936.0305,0.136701,-421.732337,-421.725743,-421.724799,-421.76286,27.991,-1677.702414819,-1688.6744096841,-1698.157325692,-1560.715911949 -gdb_69736,OC12CC1N1C3CC1C23,3.71876,1.61626,1.42501,1.333,74.47,-0.2163,0.0711,0.2874,943.8169,0.149235,-401.850132,-401.843494,-401.842549,-401.880618,28.452,-1739.348898979,-1751.1818361921,-1761.257120696,-1615.6016141431 -gdb_69737,CC12CC1C1C=CCC21,3.2192,1.51416,1.30756,0.3089,86.53,-0.2343,0.0284,0.2626,1065.6402,0.184404,-349.941808,-349.934159,-349.933215,-349.973431,31.526,-2081.813818256,-2095.6792571201,-2107.534157148,-1939.2876990861 -gdb_69738,CC12CC1C1N=COC21,3.43151,1.58744,1.38033,1.9937,74.36,-0.245,0.021,0.266,979.4898,0.149506,-401.935206,-401.928025,-401.927081,-401.966534,28.736,-1792.733599645,-1804.2257994711,-1814.301711484,-1669.5146773871 -gdb_69739,CC12NC1C1N=COC21,3.51854,1.61919,1.40859,3.2471,71.26,-0.2321,0.0282,0.2603,951.524,0.137864,-417.972695,-417.965657,-417.964713,-418.003879,27.99,-1667.654113202,-1678.3468665621,-1687.82978257,-1550.722203615 -gdb_69740,CC12OC1C1C=CCC21,3.35772,1.55784,1.34018,1.7045,79.41,-0.2347,0.0284,0.2631,1017.5933,0.159977,-385.868579,-385.86108,-385.860135,-385.900175,30.175,-1899.5287288461,-1911.710561063,-1922.378841572,-1770.100605033 -gdb_69741,CC12OC1C1N=COC21,3.57322,1.64856,1.42748,2.9132,67.47,-0.2499,0.02,0.2699,928.2556,0.125047,-437.858646,-437.851686,-437.850742,-437.889815,27.273,-1608.3582777561,-1618.211424074,-1627.1013440771,-1498.1545196671 -gdb_69742,OC12CC1C1C=CCC21,3.26787,1.52986,1.31998,1.1816,78.96,-0.2375,0.025,0.2626,1013.5605,0.16068,-385.86457,-385.857172,-385.856228,-385.895971,30.45,-1897.0130452651,-1909.258255891,-1919.927163909,-1767.462557197 -gdb_69743,OC12CC1C1N=COC21,3.48275,1.60762,1.39589,1.7227,66.87,-0.2465,0.0177,0.2642,927.1019,0.12581,-437.857362,-437.850492,-437.849548,-437.888378,27.583,-1607.5525562001,-1617.462178328,-1626.352098331,-1497.2527892341 -gdb_69744,CC12CC1C1CC(=O)C21,2.84255,1.51151,1.26183,2.9213,79.25,-0.2263,-0.021,0.2053,1066.921,0.15871,-385.86058,-385.852681,-385.851736,-385.892761,31.434,-1894.5092843551,-1906.4401129721,-1917.108393481,-1765.4482533071 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-gdb_69761,OC12CC1C1OC(=N)C21,3.15105,1.51053,1.29642,1.8366,69.11,-0.2562,0.0197,0.2759,988.8906,0.124476,-437.831547,-437.824302,-437.823358,-437.863018,28.962,-1591.3534113651,-1601.027717618,-1609.917637621,-1481.3391609941 -gdb_69762,OC12CC1C1OC(=O)C21,3.18123,1.50696,1.29949,3.251,63.92,-0.2554,0.0018,0.2572,969.1265,0.112481,-457.735299,-457.728212,-457.727268,-457.766709,27.928,-1543.2278636281,-1552.112763559,-1560.409687557,-1439.9128993411 -gdb_69763,OC12CC1N1CC(=O)C21,3.00638,1.52843,1.28234,1.9672,68.47,-0.2322,-0.0349,0.1974,993.2268,0.123428,-437.815909,-437.808494,-437.80755,-437.847648,29.284,-1581.540425623,-1591.108055346,-1599.997975349,-1471.694347664 -gdb_69764,CC12CC1C1CC(C1)C2,2.8674,1.57794,1.40703,0.1487,88.02,-0.2458,0.0858,0.3316,1065.5713,0.208995,-351.147658,-351.140059,-351.139115,-351.178972,32.601,-2210.643925992,-2226.3178457941,-2239.358737832,-2054.552944769 -gdb_69765,CC12CC1C1CC(C1)O2,2.93554,1.67391,1.48394,1.2558,81.19,-0.2272,0.0831,0.3103,1001.8405,0.184418,-387.066235,-387.058824,-387.05788,-387.097415,31.469,-2023.2170278361,-2037.2311863331,-2049.086086361,-1880.1568985071 -gdb_69766,CC12CC1C1CC(C2)O1,2.96911,1.60713,1.43014,1.5502,80.49,-0.2366,0.0854,0.322,1020.8641,0.185023,-387.070908,-387.06352,-387.062576,-387.102127,31.161,-2026.149377393,-2040.1779685971,-2052.032868625,-1883.1137209151 -gdb_69767,CC12CC1N1CC(C1)O2,3.00968,1.71649,1.51608,0.3401,77.79,-0.2053,0.0876,0.293,969.4447,0.172604,-403.089926,-403.082631,-403.081687,-403.121041,30.665,-1889.479172211,-1902.6769414991,-1913.938845522,-1752.755628764 -gdb_69768,CC12CC3CC(C3)C1O2,3.02894,1.59649,1.42127,1.7429,80.72,-0.256,0.0865,0.3425,1023.9791,0.184694,-387.081657,-387.074218,-387.073274,-387.11293,31.197,-2032.8944716341,-2046.8910598791,-2058.745959907,-1889.8927006421 -gdb_69769,CC12CC3CC(O3)C1N2,3.05223,1.60819,1.4323,1.5912,76.71,-0.2358,0.0722,0.308,1000.4543,0.173527,-403.113882,-403.106595,-403.105651,-403.145055,30.42,-1904.5117778151,-1917.7145671751,-1928.976471198,-1767.8246298901 -gdb_69770,CC12CC3CC(O3)C1O2,3.13908,1.62366,1.44513,0.5738,73.23,-0.2422,0.0643,0.3065,979.7307,0.160615,-423.003169,-422.995933,-422.994989,-423.03435,29.788,-1847.3093123931,-1859.6555519681,-1870.324459986,-1717.3647486731 -gdb_69771,OC12CC1C1CC(C1)C2,2.91968,1.5974,1.42483,1.2204,80.87,-0.2473,0.0843,0.3316,1014.7323,0.185207,-387.072129,-387.064793,-387.063849,-387.103211,31.532,-2026.9155658821,-2040.976787554,-2052.831687582,-1883.7939406711 -gdb_69772,OC12CC1C1CC(C2)O1,3.03451,1.62382,1.44421,2.7557,73.35,-0.2371,0.0743,0.3114,971.4118,0.161184,-422.994324,-422.987202,-422.986258,-423.025298,30.094,-1841.7589952881,-1854.1767708891,-1864.845678907,-1711.6845372051 -gdb_69773,CC12CC1C1CC1(C)C2,2.98087,1.33287,1.26353,0.0932,88.94,-0.2453,0.0924,0.3377,1166.8614,0.206559,-351.158311,-351.149689,-351.148745,-351.190743,35.202,-2217.3287793691,-2232.3607574641,-2245.401649502,-2061.9393532081 -gdb_69774,CC12CC1C1CC1(C)O2,2.93922,1.44707,1.35934,1.0568,81.94,-0.2138,0.09,0.3038,1089.3532,0.181867,-387.077932,-387.069482,-387.068538,-387.110244,34.124,-2030.557000609,-2043.9191772551,-2055.774077283,-1888.2072114681 -gdb_69775,CC12CC1C1CC1(O)C2,3.04415,1.3431,1.2722,1.3408,81.7,-0.2419,0.0831,0.325,1116.0036,0.182793,-387.081173,-387.072817,-387.071873,-387.113373,34.143,-2032.590757278,-2046.0119197701,-2057.866819798,-1890.1706871291 -gdb_69776,CC12CC1C1OC1(C)C2,3.118,1.35189,1.26347,1.7383,81.53,-0.2516,0.0916,0.3432,1127.5949,0.182359,-387.08791,-387.079495,-387.078551,-387.120244,33.767,-2036.8182854111,-2050.2024248721,-2062.0573249,-1894.4823014681 -gdb_69777,CC12CC1N1CC1(C)C2,3.05495,1.36651,1.29901,1.4439,85.48,-0.2137,0.0889,0.3026,1130.2641,0.194653,-367.195888,-367.1874,-367.186456,-367.228204,34.42,-2092.304513718,-2106.5313977661,-2118.979293799,-1943.2196704801 -gdb_69778,CC12CC3(C)NC3C1N2,3.1726,1.43193,1.17494,3.1188,81.67,-0.225,0.0714,0.2965,1132.302,0.183965,-383.243978,-383.23569,-383.234746,-383.276127,33.474,-1973.8772501841,-1987.340455779,-1999.195355807,-1831.06498691 -gdb_69779,CC12CC3(C)OC3C1N2,3.25186,1.43392,1.1794,2.688,77.65,-0.2333,0.0676,0.3009,1113.7655,0.171076,-403.129867,-403.121625,-403.120681,-403.162025,32.875,-1914.5425091801,-1927.1460274451,-1938.407931468,-1778.4734576201 -gdb_69780,CC12CC3(C)OC3C1O2,3.32346,1.43285,1.18086,3.3484,74.32,-0.2569,0.0609,0.3178,1100.0292,0.157743,-423.00743,-422.999185,-422.998241,-423.039662,32.435,-1849.9831282421,-1861.6962112361,-1872.365119254,-1720.6980764811 -gdb_69781,CC12CC3(O)CC3C1N2,3.11188,1.42902,1.17151,1.8915,77.78,-0.2294,0.0686,0.298,1108.2267,0.171326,-403.117961,-403.109758,-403.108814,-403.149999,33.399,-1907.071387026,-1919.699378142,-1930.961282165,-1770.927034386 -gdb_69782,CC12CC3(O)CC3C1O2,3.23175,1.43666,1.18353,1.0632,74.3,-0.2512,0.0702,0.3213,1085.4736,0.158641,-423.007539,-422.999446,-422.998502,-423.039491,32.67,-1850.0515267231,-1861.859991085,-1872.528899103,-1720.590772442 -gdb_69783,CC12CN1C1CC1(O)C2,3.11692,1.37807,1.30934,1.801,78.29,-0.217,0.0778,0.2948,1079.0857,0.170885,-403.118189,-403.109979,-403.109035,-403.150252,33.341,-1907.214459078,-1919.8380576311,-1931.099961654,-1771.0857941631 -gdb_69784,OC12CC1C1CC1(O)C2,3.11069,1.35293,1.2814,1.2265,74.55,-0.2446,0.0804,0.3251,1065.2784,0.159273,-423.004091,-422.996057,-422.995113,-423.035979,32.937,-1847.8878756911,-1859.7333630841,-1870.402271102,-1718.3869608341 -gdb_69785,CC12CC1C1CC1C2=O,2.55174,1.83142,1.28345,3.0657,78.64,-0.2318,-0.0172,0.2147,1027.354,0.160083,-385.894767,-385.886933,-385.885989,-385.926759,31.245,-1915.9619345381,-1927.9335512401,-1938.602459258,-1786.7823042891 -gdb_69786,CC12CC1C1CN1C2=O,2.60189,1.87594,1.33696,3.9389,75.21,-0.2468,-0.0107,0.2361,989.8219,0.148476,-401.9413,-401.933634,-401.93269,-401.973121,30.225,-1796.5576394911,-1807.7454974521,-1817.821409465,-1673.6480791701 -gdb_69787,CC12CC1C1NC1C2=O,2.57542,1.87855,1.29745,3.3323,75.27,-0.2265,-0.0236,0.2028,999.1262,0.148669,-401.935186,-401.927511,-401.926567,-401.967051,30.393,-1792.721049465,-1803.903259845,-1813.979171858,-1669.8390995401 -gdb_69788,CC12CC1C1OC1C2=O,2.58378,1.90882,1.30881,3.0353,71.29,-0.2402,-0.0367,0.2035,976.4306,0.135956,-421.817517,-421.809941,-421.808997,-421.849346,29.593,-1731.1536314391,-1741.509412466,-1750.992328474,-1614.9866553231 -gdb_69789,CC12CC1N1CC1C2=O,2.59712,1.8648,1.30646,2.2557,75.35,-0.2407,-0.0297,0.2109,998.5706,0.14807,-401.927246,-401.919513,-401.918569,-401.959187,30.428,-1787.7386280051,-1798.8844428631,-1808.960354876,-1664.904368764 -gdb_69790,CC12CN1C1CC1C2=O,2.55775,1.90516,1.32058,2.1547,75.36,-0.2385,-0.0288,0.2097,993.1903,0.147971,-401.92945,-401.921717,-401.920773,-401.961387,30.51,-1789.121657841,-1800.2674726991,-1810.343384712,-1666.284888564 -gdb_69791,CC12NC1C1CC1C2=O,2.60909,1.86634,1.29616,3.3727,75.36,-0.2245,-0.0213,0.2032,1001.4737,0.148628,-401.938214,-401.930539,-401.929594,-401.970064,30.425,-1794.6211467171,-1805.8033570971,-1815.878641601,-1671.729784157 -gdb_69792,CC12NC1C1CN1C2=O,2.66638,1.91192,1.34727,4.4053,71.93,-0.2366,-0.0142,0.2225,964.8954,0.137033,-417.983712,-417.976213,-417.975269,-418.015375,29.406,-1674.5673798551,-1684.970851566,-1694.453767574,-1557.936047079 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-gdb_69813,CC12OC1C1NC1C=C2,3.25683,1.6113,1.26879,3.0572,76.92,-0.2423,-0.0027,0.2396,1019.943,0.14882,-401.915289,-401.907863,-401.906918,-401.946754,29.964,-1780.235502892,-1791.573963013,-1801.649247517,-1657.102549367 -gdb_69814,CC12OC1C1OC1C=C2,3.28729,1.63123,1.28045,3.2768,72.8,-0.2566,-0.017,0.2395,996.3222,0.135979,-421.798457,-421.791126,-421.790182,-421.829883,29.207,-1719.193309899,-1729.7028306311,-1739.185746639,-1602.7734476561 -gdb_69815,OC12CC1C1CC1C=C2,3.10144,1.57283,1.25988,1.1153,80.17,-0.2258,0.0197,0.2454,1034.9712,0.160756,-385.872399,-385.864867,-385.863923,-385.903834,31.285,-1901.925813226,-1914.086937646,-1924.755845664,-1772.396660464 -gdb_69816,OC12CC1C1NC1C=C2,3.14402,1.61037,1.27477,0.642,76.71,-0.2306,0.0121,0.2427,1005.3276,0.149418,-401.91512,-401.907762,-401.906818,-401.946413,30.374,-1780.1294538711,-1791.5105846041,-1801.586496617,-1656.8885687981 -gdb_69817,OC12CC1C1OC1C=C2,3.1732,1.63108,1.28696,1.167,72.71,-0.2427,-0.0024,0.2403,981.2069,0.136649,-421.799907,-421.792654,-421.79171,-421.83115,29.594,-1720.1031979491,-1730.6616643831,-1740.1445803911,-1603.5685015591 -gdb_69818,OC12CC1N1CC1C=C2,3.16027,1.62848,1.29495,2.3375,77.19,-0.2279,0.0105,0.2385,997.6322,0.148661,-401.905763,-401.898344,-401.8974,-401.937109,30.482,-1774.257852158,-1785.6007048421,-1795.676616855,-1651.050225062 -gdb_69819,CC12CC1C1CC1CC2,2.94989,1.46567,1.20336,0.2742,88.43,-0.2341,0.0801,0.3142,1145.9271,0.208511,-351.150487,-351.142471,-351.141526,-351.182239,33.746,-2212.419148953,-2227.8313975021,-2240.871662031,-2056.603016672 -gdb_69820,CC12CC1C1CC1CO2,3.08365,1.52617,1.2586,1.0379,81.23,-0.2176,0.0739,0.2915,1081.7387,0.18424,-387.066839,-387.059056,-387.058112,-387.098437,32.391,-2023.5960432721,-2037.3767684211,-2049.231668449,-1880.7982127051 -gdb_69821,CC12CC1C1CC1OC2,3.13009,1.51056,1.25893,1.3931,81.76,-0.2331,0.084,0.3171,1081.8774,0.184175,-387.069993,-387.062182,-387.061238,-387.101626,32.283,-2025.5752066581,-2039.3383615551,-2051.193261583,-1882.7993389061 -gdb_69822,CC12CC1C1NC1CO2,3.11292,1.56102,1.27043,1.693,77.97,-0.2186,0.0643,0.2829,1052.7976,0.172781,-403.110304,-403.102641,-403.101696,-403.141869,31.558,-1902.266550613,-1915.2333965891,-1926.494673103,-1765.8253862161 -gdb_69823,CC12CC1C1OC1CC2,2.99477,1.51291,1.22203,1.9169,81.03,-0.2492,0.0778,0.327,1094.126,0.184458,-387.079299,-387.071507,-387.070562,-387.110992,32.093,-2031.414805412,-2045.1898829801,-2057.044155499,-1888.6765882001 -gdb_69824,CC12CC1C1OC1CO2,3.12587,1.58072,1.27965,1.1072,74.04,-0.2299,0.0691,0.299,1029.8217,0.159865,-422.994523,-422.986908,-422.985964,-423.02613,30.851,-1841.8838695791,-1853.9922832431,-1864.6611912611,-1712.2066246931 -gdb_69825,CC12CC1N1CC1CC2,2.98807,1.51897,1.24017,1.2746,85.44,-0.2143,0.0848,0.2991,1106.3324,0.196518,-367.184986,-367.177089,-367.176145,-367.216635,32.943,-2085.4634106,-2100.0611524671,-2112.5090485,-1935.960018859 -gdb_69826,CC12CC1N1CC1CO2,3.12525,1.57879,1.29513,1.2092,78.38,-0.2167,0.0824,0.2991,1044.4068,0.172169,-403.099792,-403.09212,-403.091176,-403.131298,31.603,-1895.670176005,-1908.6313744001,-1919.893278423,-1759.1919885771 -gdb_69827,CC12CCC3CC3C1O2,3.11258,1.51877,1.22723,1.7626,81.37,-0.2493,0.0838,0.3331,1094.2532,0.184117,-387.086051,-387.078135,-387.077191,-387.117893,32.341,-2035.6517461801,-2049.3490126321,-2061.20391266,-1893.0070278091 -gdb_69828,CC12CCC3NC3C1N2,3.05093,1.5243,1.2215,2.8927,81.45,-0.2251,0.0664,0.2915,1091.1269,0.185759,-383.240534,-383.232733,-383.231789,-383.272271,32.044,-1971.7161091881,-1985.4849116661,-1997.339811694,-1828.6453122061 -gdb_69829,CC12CCC3NC3C1O2,3.16242,1.52349,1.22943,3.0427,78.07,-0.2383,0.069,0.3073,1073.8049,0.172654,-403.123722,-403.115947,-403.115003,-403.155488,31.493,-1910.686466375,-1923.5830313431,-1934.844935366,-1774.3714312871 -gdb_69830,CC12CCC3OC3C1N2,3.06858,1.5396,1.22999,2.7551,77.38,-0.2345,0.0661,0.3007,1068.6848,0.172938,-403.124209,-403.116471,-403.115527,-403.155962,31.323,-1910.9920632581,-1923.9118460591,-1935.173750082,-1774.668870553 -gdb_69831,CC12CCC3OC3C1O2,3.17933,1.53879,1.23765,3.279,73.94,-0.2623,0.0632,0.3255,1051.3511,0.159861,-423.007013,-422.999314,-422.99837,-423.038784,30.74,-1849.721456989,-1861.7771598971,-1872.4460679151,-1720.1471235791 -gdb_69832,CC12CCN3CC3C1N2,2.93897,1.56964,1.26417,1.0181,80.99,-0.2243,0.0683,0.2927,1071.5404,0.185428,-383.227937,-383.220191,-383.219246,-383.25956,31.989,-1963.811378315,-1977.6146937881,-1989.468966307,-1820.6690453071 -gdb_69833,CC12CCN3CC3C1O2,3.01244,1.58306,1.26908,1.3279,77.71,-0.2271,0.0686,0.2957,1053.839,0.172279,-403.116444,-403.108674,-403.10773,-403.148227,31.454,-1906.119455873,-1919.0191583861,-1930.281062409,-1769.8150884381 -gdb_69834,CC12CN1C1CC1OC2,2.86872,1.69345,1.33838,1.2039,77.88,-0.2168,0.0818,0.2986,1022.8652,0.172107,-403.098105,-403.090423,-403.089479,-403.129654,31.62,-1894.611568322,-1907.566491627,-1918.82839565,-1758.1603637811 -gdb_69835,CC12COC3CC3C1N2,3.23144,1.5276,1.2634,1.9014,78.07,-0.2295,0.0847,0.3142,1057.9668,0.172772,-403.115389,-403.107659,-403.106715,-403.14705,31.468,-1905.4574338781,-1918.3822367511,-1929.644140774,-1769.076510345 -gdb_69836,CC12COC3CC3C1O2,3.25349,1.56634,1.26999,2.5182,74.77,-0.2475,0.0843,0.3317,1037.8217,0.159688,-422.999792,-422.992077,-422.991133,-423.031531,30.888,-1845.1902145001,-1857.235877264,-1867.904785282,-1715.595800802 -gdb_69837,OC12CC1C1CC1CC2,2.98327,1.4862,1.21731,1.2332,80.99,-0.2377,0.0787,0.3164,1091.6554,0.184789,-387.074995,-387.067261,-387.066317,-387.106493,32.638,-2028.7140066761,-2042.5254797661,-2054.380379794,-1885.8534252091 -gdb_69838,OC12CC1C1CC1OC2,3.16313,1.53139,1.27243,0.4838,74.29,-0.2329,0.0734,0.3063,1029.025,0.160479,-422.992803,-422.985292,-422.984348,-423.024148,31.164,-1840.8045540991,-1852.9782286991,-1863.647136717,-1710.9629018551 -gdb_69839,OC12CC1C1CN1CC2,2.89927,1.59277,1.28295,2.2612,77.52,-0.2162,0.0719,0.2882,1038.9145,0.172932,-403.107785,-403.100177,-403.099232,-403.139244,31.741,-1900.685855442,-1913.6872144131,-1924.948490927,-1764.1781750911 -gdb_69840,OC12CC1C1OC1CC2,3.02679,1.53586,1.23635,1.7939,73.65,-0.2519,0.0659,0.3179,1040.3212,0.160665,-423.003511,-422.995976,-422.995031,-423.034994,31.014,-1847.5239204711,-1859.6825348551,-1870.350815364,-1717.7688644691 -gdb_69841,OC12CC1N1CC1CC2,3.0251,1.5405,1.25458,2.567,78.06,-0.2171,0.0728,0.29,1052.8927,0.172741,-403.108959,-403.101335,-403.100391,-403.140359,31.858,-1901.4225510081,-1914.4138698351,-1925.675773858,-1764.8778476261 -gdb_69842,CC12CC(C1)C1CC21O,2.20921,2.03994,1.49953,1.204,81.43,-0.2416,0.075,0.3166,993.4502,0.183519,-387.054048,-387.046167,-387.045223,-387.085545,33.207,-2015.5695756531,-2029.2888049201,-2041.143704948,-1872.7083666771 -gdb_69843,CC12CC(O1)C1CC21O,2.30035,2.04422,1.55049,1.0183,74.05,-0.238,0.0715,0.3095,947.6644,0.159073,-422.981946,-422.974169,-422.973225,-423.013453,32.005,-1833.9916888861,-1845.9984460921,-1856.6673541101,-1704.2516931001 -gdb_69844,CC12CC1C1CC2(C)C1,2.16961,2.00404,1.47291,0.2228,88.49,-0.2399,0.0866,0.3266,1041.5329,0.207142,-351.129891,-351.121733,-351.120789,-351.161641,34.347,-2199.494973589,-2214.8181158601,-2227.859007898,-2043.67758629 -gdb_69845,CC12CC1C1CC2(C)O1,2.2699,2.03535,1.49089,1.5085,80.9,-0.2369,0.0898,0.3267,998.6333,0.182879,-387.052607,-387.044601,-387.043657,-387.084312,33.141,-2014.6653351841,-2028.3061258261,-2040.161025854,-1871.9346480801 -gdb_69846,CC12CC1C1CC2(O)C1,2.21267,2.04805,1.50141,1.2385,81.24,-0.2392,0.074,0.3132,991.2154,0.183698,-387.057218,-387.049362,-387.048418,-387.088702,33.119,-2017.558779183,-2031.2936961751,-2043.148596203,-1874.6894125901 -gdb_69847,CC12CC1N1CC2(O)C1,2.23474,2.09315,1.51207,1.0091,77.53,-0.217,0.0622,0.2791,967.7148,0.171958,-403.080275,-403.072519,-403.071575,-403.111739,32.303,-1883.423082852,-1896.3315704911,-1907.593474514,-1746.918540046 -gdb_69848,CC12CN1C1CC2(C)C1,2.21494,2.04624,1.50147,1.5387,85,-0.2241,0.0841,0.3082,1012.7501,0.195383,-367.169808,-367.161784,-367.160839,-367.201466,33.568,-2075.939078998,-2090.4571272221,-2102.904395746,-1926.441334838 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-gdb_69869,CC12NC1C1CC21C#N,2.67705,1.67166,1.19726,4.327,77.67,-0.2281,0.0157,0.2439,1037.4538,0.135988,-380.809372,-380.80148,-380.800536,-380.841495,30.855,-1701.843313558,-1712.0008017411,-1721.483717749,-1585.756658594 -gdb_69870,CC12NC1C1NC21C#C,2.73275,1.64973,1.1873,2.7153,80.64,-0.2019,0.0244,0.2264,1049.2809,0.134198,-380.730865,-380.72266,-380.721716,-380.763138,32.45,-1652.579464495,-1662.5405423611,-1672.023458369,-1536.5869358811 -gdb_69871,CC12NC1C1NC21C#N,2.7354,1.66377,1.19498,3.8709,74.84,-0.2248,0.0029,0.2278,1022.8461,0.123991,-396.836432,-396.828616,-396.827672,-396.868536,30.237,-1570.219535754,-1579.5355343681,-1588.425454371,-1460.498332086 -gdb_69872,CC12NC1C1OC21C#C,2.76351,1.65393,1.19145,3.4987,76.28,-0.2222,0.0106,0.2327,1033.4272,0.121464,-400.613259,-400.605159,-400.604215,-400.645517,31.642,-1591.0515795361,-1600.1899931031,-1609.079913106,-1481.78720242 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-gdb_69925,OC12CC1C1CC2C=C1,2.96785,1.75904,1.63457,1.1611,77.8,-0.2317,0.0158,0.2475,916.9397,0.161705,-385.865135,-385.858305,-385.857361,-385.895685,29.67,-1897.3675878501,-1909.969223588,-1920.638131606,-1767.283089623 -gdb_69926,OC12CC1C1OC2C=C1,3.07814,1.78734,1.65744,2.6538,69.99,-0.2351,0.0042,0.2393,878.103,0.137331,-421.781478,-421.774804,-421.77386,-421.811986,28.396,-1708.538834588,-1719.460628733,-1728.943544741,-1591.542919083 -gdb_69927,CC12CC1C1CC=CC21,3.27663,1.48767,1.30094,0.2612,86.84,-0.2335,0.0276,0.2611,1072.9378,0.184375,-349.941916,-349.93425,-349.933306,-349.973568,31.553,-2081.881589228,-2095.7363604391,-2107.591260467,-1939.3736678191 -gdb_69928,CC12CC1C1OC=NC21,3.45987,1.57126,1.37625,1.8051,74.45,-0.2444,0.0208,0.2652,982.0262,0.149504,-401.93556,-401.928381,-401.927437,-401.966893,28.739,-1792.9557378311,-1804.4491926751,-1814.525104688,-1669.7399531181 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-gdb_69933,OC12CC1C1OC=NC21,3.51446,1.5923,1.39285,1.0857,66.93,-0.244,0.0174,0.2614,928.753,0.125848,-437.857866,-437.850996,-437.850052,-437.888883,27.574,-1607.8688207361,-1617.778442864,-1626.668362867,-1497.569681279 -gdb_69934,OC12CC1N1CC=CC21,3.44184,1.54715,1.3454,0.5108,76.08,-0.2054,0.0169,0.2223,985.2322,0.149044,-401.899701,-401.892578,-401.891633,-401.930806,29.397,-1770.4538926,-1781.9824879481,-1792.057772452,-1647.095035835 -gdb_69935,CC12CC1C1CCC1=C2,3.75983,1.34692,1.17022,0.3579,89.32,-0.2159,0.0202,0.2362,1137.9603,0.184097,-349.929889,-349.922119,-349.921175,-349.961573,32.052,-2074.334538485,-2088.1240487601,-2099.978948788,-1931.846697364 -gdb_69936,CC12CC1C1COC1=N2,3.88404,1.42531,1.23867,3.3735,76.41,-0.2344,0.01,0.2444,1043.0739,0.148842,-401.911765,-401.904431,-401.903487,-401.943166,29.474,-1778.0241611761,-1789.4203521251,-1799.496264138,-1654.8510470751 -gdb_69937,CC12CC1C1OCC1=C2,3.91365,1.37414,1.20408,1.5751,81.65,-0.2296,0.0008,0.2305,1080.2008,0.160252,-385.842662,-385.835116,-385.834172,-385.874259,30.39,-1883.2655780931,-1895.4179173871,-1906.086825405,-1753.8380817891 -gdb_69938,CC12NC1C1CCC1=C2,3.87945,1.37019,1.18397,1.1672,85.79,-0.222,0.0159,0.238,1109.8356,0.172667,-365.971522,-365.96389,-365.962946,-366.003124,31.231,-1951.855449338,-1964.842375602,-1976.104279625,-1815.693526446 -gdb_69939,CC12NC1C1OCC1=C2,4.04724,1.37819,1.20443,2.5531,78.17,-0.2326,-0.0028,0.2298,1062.6569,0.14861,-401.879719,-401.872277,-401.871333,-401.911265,29.648,-1757.915007762,-1769.243427739,-1779.319339752,-1634.832882466 -gdb_69940,CC12OC1C1CCC1=C2,3.97286,1.38245,1.19113,1.4542,81.8,-0.2329,0.0038,0.2367,1088.7074,0.159816,-385.858073,-385.850491,-385.849547,-385.889704,30.581,-1892.936119292,-1905.065868262,-1915.73477628,-1763.529958294 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-gdb_70037,CC12CC(=CC1N2)C#C,4.18716,1.07549,0.94691,1.0336,88.61,-0.2199,-0.0293,0.1906,1261.2717,0.147353,-364.776983,-364.768654,-364.76771,-364.809518,32.678,-1830.123095901,-1840.8955429041,-1850.971454917,-1707.9176006781 -gdb_70038,CC12CC(=CC1N2)C#N,4.20603,1.07694,0.94881,3.2601,81.91,-0.2483,-0.054,0.1943,1232.2516,0.137198,-380.882144,-380.874204,-380.87326,-380.914493,30.465,-1747.508398506,-1757.6357662571,-1767.118682265,-1631.5635605761 -gdb_70039,CC12CC(=CC1O2)C#C,4.30707,1.07757,0.94719,1.7484,84.2,-0.2305,-0.0333,0.1972,1245.6576,0.134314,-384.658815,-384.650537,-384.649592,-384.691358,32.12,-1768.2425508841,-1778.1584481021,-1787.640736601,-1652.7796398661 -gdb_70040,CC12CC(=CC1O2)C#N,4.32906,1.07909,0.94884,4.2369,77.38,-0.2652,-0.0582,0.207,1216.8215,0.124145,-400.763414,-400.755516,-400.754572,-400.795779,29.926,-1685.2751934311,-1694.5403638161,-1703.430283819,-1576.0779597781 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-gdb_70045,CC12CC1N=C(O2)C#N,4.07173,1.20251,1.03704,5.2409,72.99,-0.2683,-0.0588,0.2095,1132.8938,0.112689,-416.816463,-416.80881,-416.807866,-416.848565,28.854,-1569.959747028,-1578.4894768651,-1586.786400863,-1466.974852475 -gdb_70046,OC12CC1C=C(C2)C#C,4.20264,1.07286,0.94981,1.479,84.97,-0.2182,-0.0197,0.1985,1233.2914,0.134925,-384.655541,-384.647361,-384.646417,-384.687873,32.43,-1766.1880864181,-1776.1654795181,-1785.648395526,-1650.592771001 -gdb_70047,OC12CC1C=C(C2)C#N,4.21872,1.0746,0.9521,4.6849,78.24,-0.2499,-0.0441,0.2058,1203.8018,0.124812,-400.761553,-400.753765,-400.752821,-400.793703,30.185,-1684.1073991821,-1693.4415955571,-1702.33151556,-1574.775251094 -gdb_70048,CC12CC(C=O)=CC1N2,3.69062,1.11592,0.95216,2.2778,81.96,-0.2419,-0.0642,0.1777,1245.161,0.147776,-401.956098,-401.947918,-401.946973,-401.988805,31.197,-1805.8435176731,-1816.7088360081,-1826.784120512,-1683.4899303261 -gdb_70049,CC12CC(C=O)=CC1O2,3.77864,1.11923,0.95148,3.1289,77.04,-0.2529,-0.0678,0.1851,1229.7195,0.134736,-421.837211,-421.829077,-421.828133,-421.869925,30.659,-1743.5117936851,-1753.51742469,-1763.000340698,-1627.9001630341 -gdb_70050,CC12CC1C=C(C2)C=O,3.60428,1.10996,0.9518,3.6453,85.55,-0.2417,-0.0523,0.1893,1268.3964,0.159168,-385.913446,-385.905153,-385.904208,-385.946192,32.002,-1927.6831751491,-1939.3667652201,-1950.035045729,-1798.9766866861 -gdb_70051,CC12CC1N=C(N2)C=O,3.56305,1.22124,1.01687,3.0983,77.28,-0.2282,-0.0647,0.1635,1175.7878,0.13568,-418.020354,-418.012093,-418.011149,-418.053024,31.235,-1697.560564633,-1707.485874486,-1716.968790494,-1581.56113342 -gdb_70052,CC12CC1N=C(O2)C=O,4.17839,1.14695,1.00058,4.4131,72.56,-0.2569,-0.0758,0.1811,1179.2083,0.123115,-437.890859,-437.882849,-437.881905,-437.923507,29.746,-1628.572225173,-1637.7664870411,-1646.6564070441,-1519.296552895 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-gdb_70157,OC12CC1C=CCOC2,2.70254,1.55874,1.1974,0.3708,77.99,-0.2289,0.0163,0.2452,1076.8318,0.16012,-423.006444,-422.998429,-422.997485,-423.038648,31.921,-1849.3644043681,-1861.221814432,-1871.89072245,-1720.0617823551 -gdb_70158,OC12CC1N=COCC2,2.67495,1.64116,1.20162,2.8225,73.16,-0.226,0.0251,0.2511,1042.0686,0.148762,-439.068659,-439.060802,-439.059858,-439.100826,30.917,-1739.8007054591,-1750.8680816921,-1760.9439937051,-1616.85223958 -gdb_70159,CC12CC1CC(=O)C2=O,2.56618,1.68696,1.17044,4.8295,73.17,-0.23,-0.0805,0.1495,1055.7208,0.135225,-421.860549,-421.852354,-421.85141,-421.893298,30.956,-1758.1565987271,-1768.1239516831,-1777.606867691,-1642.5669308911 -gdb_70160,CC12CC1NC(=N)C2=O,2.65548,1.70761,1.18933,5.5751,75.57,-0.2388,-0.0531,0.1857,1044.4342,0.136641,-418.025741,-418.017639,-418.016695,-418.058192,31.111,-1700.940955616,-1710.9660394,-1720.4489554081,-1584.8040999321 -gdb_70161,CC12CC1NC(=O)C2=O,2.67268,1.69512,1.18501,5.8228,70.1,-0.2358,-0.0641,0.1718,1028.6617,0.124541,-437.927726,-437.919744,-437.9188,-437.960136,30.217,-1651.7065994761,-1660.918431596,-1669.808351599,-1542.281580056 -gdb_70162,CC12CC1OC(=N)C2=O,2.67562,1.72873,1.19813,4.6514,71.63,-0.2533,-0.0664,0.1869,1024.2197,0.123962,-437.902263,-437.894337,-437.893393,-437.934675,29.957,-1635.7283378091,-1644.975310433,-1653.8652304361,-1526.3045734071 -gdb_70163,CC12CC1OC(=O)C2=O,2.68998,1.7226,1.19657,5.3603,66.12,-0.2548,-0.0815,0.1733,1007.4652,0.11181,-457.800537,-457.792738,-457.791793,-457.832882,29.07,-1584.1652957701,-1592.603409293,-1600.899705782,-1481.437052398 -gdb_70164,CC12CN1CC(=O)C2=O,2.60525,1.72285,1.19044,3.6029,70.24,-0.2313,-0.0927,0.1386,1026.2747,0.123234,-437.893073,-437.885004,-437.88406,-437.925734,30.151,-1629.9615300991,-1639.118768936,-1648.008688939,-1520.694015438 -gdb_70165,CC12NC1CC(=O)C2=O,2.62151,1.70273,1.17436,5.5044,69.44,-0.2312,-0.0822,0.149,1035.1206,0.123612,-437.900021,-437.891937,-437.890993,-437.932698,30.27,-1634.321462631,-1643.469288833,-1652.359208836,-1525.0639881141 -gdb_70166,CC12OC1CC(=O)C2=O,2.66822,1.71407,1.17599,4.5511,65.94,-0.2404,-0.0921,0.1482,1017.4454,0.110834,-457.783443,-457.775417,-457.774473,-457.816181,29.535,-1573.4386569241,-1581.7343259041,-1590.0312499021,-1470.957024589 -gdb_70167,OC12CC1CC(=O)C2=O,2.59661,1.73512,1.18382,3.4282,66.91,-0.2429,-0.0916,0.1513,1002.5529,0.111383,-457.782211,-457.774337,-457.773393,-457.814665,29.75,-1572.6655658361,-1581.0566161841,-1589.3535401821,-1470.0057209451 -gdb_70168,OC12CC1NC(=N)C2=O,2.69143,1.76051,1.20035,4.4742,68.89,-0.2477,-0.0663,0.1814,991.7589,0.112898,-453.946853,-453.939129,-453.938185,-453.978911,29.824,-1515.104792775,-1523.589341964,-1531.886265962,-1411.836264154 -gdb_70169,OC12CC1NC(=O)C2=O,2.71184,1.74445,1.19486,4.3683,63.38,-0.2489,-0.0774,0.1714,976.6593,0.100708,-473.847813,-473.840161,-473.839217,-473.879921,28.998,-1465.22723991,-1472.8684170031,-1480.5723449961,-1368.727650872 -gdb_70170,OC12CC1OC(=N)C2=O,2.71618,1.78132,1.20757,3.1969,64.99,-0.2627,-0.0795,0.1832,972.1253,0.100099,-473.822027,-473.814434,-473.81349,-473.854106,28.762,-1449.0462928361,-1456.72449296,-1464.428420953,-1352.528506037 -gdb_70171,OC12CC1OC(=O)C2=O,2.73311,1.77211,1.20475,3.774,59.57,-0.2663,-0.0945,0.1718,956.0603,0.087826,-493.719226,-493.711688,-493.710744,-493.751394,27.957,-1396.8086786221,-1403.632838997,-1410.743770985,-1307.084304257 -gdb_70172,CC12CC1CC(=O)C=C2,3.45646,1.29538,1.08693,3.8305,83.05,-0.2337,-0.0485,0.1852,1151.6328,0.159973,-385.922789,-385.914705,-385.913761,-385.955242,31.788,-1933.5459917361,-1945.3607311881,-1956.029639206,-1804.6556431361 -gdb_70173,CC12CC1NC(=O)C=C2,3.56962,1.31705,1.10428,4.3537,79.08,-0.2339,-0.031,0.2029,1122.5331,0.149115,-401.988543,-401.980614,-401.97967,-402.020711,31.269,-1826.203047178,-1837.2258702721,-1847.301782285,-1703.51123248 -gdb_70174,CC12CC1OC(=N)C=C2,3.61427,1.34499,1.12807,4.2651,81.54,-0.234,-0.0352,0.1988,1113.2843,0.148563,-401.955778,-401.947884,-401.94694,-401.988049,31.007,-1805.6427147931,-1816.687500702,-1826.763412715,-1683.015533522 -gdb_70175,CC12CC1OC(=O)C=C2,3.62774,1.34218,1.12682,5.0335,75.49,-0.2568,-0.0467,0.2101,1093.5019,0.136312,-421.860556,-421.852815,-421.851871,-421.892649,30.079,-1758.16099129,-1768.4132333321,-1777.8961493401,-1642.15967755 -gdb_70176,CC12CN1CC(=O)C=C2,3.52347,1.339,1.11936,3.3554,79.88,-0.2204,-0.0573,0.1631,1111.1849,0.147947,-401.9567,-401.948717,-401.947773,-401.989073,31.063,-1806.2212780911,-1817.210215699,-1827.286127712,-1683.6581027381 -gdb_70177,CC12NC1CC(=O)C=C2,3.54958,1.31543,1.09016,4.726,79.2,-0.2364,-0.0513,0.185,1128.6771,0.148443,-401.963963,-401.956023,-401.955079,-401.996356,30.997,-1810.778875958,-1821.7947964531,-1831.870708466,-1688.228250785 -gdb_70178,CC12OC1CC(=O)C=C2,3.6386,1.32307,1.09079,3.8244,75.23,-0.2449,-0.063,0.1819,1110.699,0.135557,-421.848787,-421.840895,-421.839951,-421.881192,30.36,-1750.7758378691,-1760.9333260521,-1770.41624206,-1634.970306937 -gdb_70179,OC12CC1CC(=O)C=C2,3.51637,1.30987,1.09673,3.5289,75.47,-0.2379,-0.0529,0.185,1096.9248,0.136083,-421.844798,-421.837005,-421.83606,-421.876936,30.717,-1748.2727044681,-1758.492316042,-1767.974604541,-1632.2996286331 -gdb_70180,OC12CC1NC(=O)C=C2,3.6518,1.32878,1.11136,4.3382,71.81,-0.2373,-0.0351,0.2022,1070.4472,0.12516,-437.910603,-437.902925,-437.901981,-437.942539,30.232,-1640.961762869,-1650.364357725,-1659.254277728,-1531.2393041831 -gdb_70181,OC12CC1OC(=N)C=C2,3.69813,1.35916,1.13618,4.6168,74.02,-0.2362,-0.0395,0.1967,1060.1874,0.124661,-437.876969,-437.869363,-437.868419,-437.908939,29.928,-1619.856125163,-1629.303900667,-1638.19382067,-1510.155001783 -gdb_70182,OC12CC1OC(=O)C=C2,3.71006,1.35641,1.13473,5.1952,68.16,-0.2592,-0.0513,0.208,1040.7272,0.112415,-457.78166,-457.774215,-457.77327,-457.813453,28.985,-1572.3198083771,-1580.980060086,-1589.276356575,-1469.245180037 -gdb_70183,CC12CC1CC(=N)OC2,3.4442,1.31459,1.12967,3.3697,80.42,-0.251,0.0313,0.2823,1144.2003,0.172424,-403.163263,-403.155015,-403.15407,-403.195799,32.432,-1935.498799744,-1948.0985529551,-1959.359829469,-1799.6669465861 -gdb_70184,CC12CC1CC(=O)CC2,3.27155,1.2438,1.06128,2.893,81.97,-0.235,-0.0119,0.2231,1204.1091,0.18311,-387.121474,-387.112933,-387.111989,-387.155072,33.56,-2057.879997487,-2071.1850708141,-2083.039970842,-1916.3371849201 -gdb_70185,CC12CC1CC(=O)CN2,3.34087,1.29559,1.10228,2.9992,78.69,-0.2141,-0.014,0.2001,1155.8516,0.171657,-403.157407,-403.149053,-403.148109,-403.190203,33.018,-1931.82410704,-1944.3573442971,-1955.61924832,-1796.1554062221 -gdb_70186,CC12CC1CC(=O)CO2,3.37532,1.3279,1.12758,2.492,74.97,-0.2288,-0.0211,0.2077,1123.901,0.15869,-423.035973,-423.027691,-423.026747,-423.068731,32.267,-1867.8941176291,-1879.5839827901,-1890.252890808,-1738.9391356021 -gdb_70187,CC12CC1CC(=O)NC2,3.04643,1.32445,1.11551,3.8216,78.63,-0.2303,0.0359,0.2662,1154.5686,0.172788,-403.187458,-403.179142,-403.178198,-403.22013,32.758,-1950.6813799991,-1963.2384625981,-1974.500366621,-1814.9348680651 -gdb_70188,CC12CC1CC(=O)OC2,3.47436,1.3074,1.12262,4.5043,75.27,-0.2606,0.015,0.2757,1127.9184,0.160107,-423.064995,-423.056856,-423.055912,-423.097505,31.578,-1886.1056838271,-1897.8852827751,-1908.554190793,-1756.9950795681 -gdb_70189,CC12CC1NC(=O)CC2,3.37668,1.26327,1.08377,3.8333,79.55,-0.2285,0.0311,0.2596,1172.7389,0.172562,-403.190748,-403.182427,-403.181483,-403.223332,32.96,-1952.745884609,-1965.2998296631,-1976.561733686,-1816.9441518831 -gdb_70190,CC12CC1NC(=O)CN2,3.43789,1.30199,1.10786,3.9645,76.4,-0.2186,0.0285,0.2471,1136.6785,0.160941,-419.225395,-419.217172,-419.216228,-419.257852,32.491,-1825.883017588,-1837.6092782711,-1848.2781862891,-1696.3789651861 -gdb_70191,CC12CC1NC(=O)CO2,3.47958,1.33241,1.12885,3.6981,72.65,-0.2308,0.0222,0.253,1106.6997,0.148117,-439.10316,-439.095053,-439.094108,-439.135557,31.641,-1761.450393468,-1772.3608924511,-1782.4361769551,-1638.646254659 -gdb_70192,CC12CC1NC(=O)NC2,3.54831,1.29943,1.1088,4.0002,75.88,-0.2292,0.0593,0.2885,1133.2524,0.161825,-419.250966,-419.242806,-419.241862,-419.283303,32.145,-1841.929050227,-1853.694843977,-1864.3637519951,-1712.349696745 -gdb_70193,CC12CC1NC(=O)OC2,3.63138,1.31713,1.13166,5.0256,72.25,-0.2413,0.0465,0.2878,1104.4503,0.149024,-439.124145,-439.116134,-439.11519,-439.156481,31.036,-1774.618669833,-1785.58940968,-1795.665321693,-1651.776252975 -gdb_70194,CC12CC1OC(=N)CC2,3.30052,1.30143,1.12139,3.244,80.81,-0.24,0.0271,0.267,1158.1485,0.172306,-403.160753,-403.152552,-403.151608,-403.193286,32.532,-1933.9237521541,-1946.552998288,-1957.814902311,-1798.090016469 -gdb_70195,CC12CC1OC(=N)CN2,3.37464,1.33742,1.14433,3.4117,77.56,-0.2227,0.0243,0.2469,1123.651,0.160564,-419.195214,-419.187077,-419.186132,-419.227663,32.12,-1806.9441684591,-1818.724394916,-1829.392675425,-1677.435095985 -gdb_70196,CC12CC1OC(=N)CO2,3.41679,1.36631,1.16327,2.9606,73.93,-0.2393,0.0182,0.2575,1095.6109,0.147723,-439.072722,-439.06469,-439.063746,-439.105138,31.314,-1742.3502745261,-1753.307836684,-1763.383748697,-1619.558058388 -gdb_70197,CC12CC1OC(=N)OC2,3.66294,1.33825,1.15667,4.6431,73.81,-0.2405,0.0458,0.2863,1097.2275,0.148192,-439.086858,-439.078829,-439.077885,-439.11941,30.991,-1751.2207417501,-1762.180186435,-1772.256098448,-1628.5138668361 -gdb_70198,CC12CC1OC(=O)CC2,3.37474,1.29308,1.11194,4.4572,75.47,-0.2554,0.0119,0.2673,1141.1243,0.159962,-423.062086,-423.054,-423.053056,-423.094512,31.696,-1884.2802601461,-1896.093117071,-1906.7620250891,-1755.116945131 -gdb_70199,CC12CC1OC(=O)CN2,3.44422,1.33043,1.13462,4.663,72.3,-0.228,0.009,0.237,1106.6078,0.148168,-439.09638,-439.088334,-439.087389,-439.128785,31.303,-1757.1958824481,-1768.14465948,-1778.219943984,-1634.396763711 -gdb_70200,CC12CC1OC(=O)CO2,3.49287,1.35936,1.15335,3.8333,68.66,-0.2425,0.0024,0.245,1078.3534,0.13537,-458.973426,-458.965501,-458.964557,-459.005761,30.462,-1692.3120793571,-1702.448232234,-1711.9311482421,-1576.206599123 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-gdb_70205,CC12CN1CC(=N)OC2,3.52383,1.35607,1.16136,3.0467,77.22,-0.2369,0.0234,0.2602,1104.7577,0.160529,-419.198517,-419.190397,-419.189453,-419.230911,31.67,-1809.016830686,-1820.8077247961,-1831.476632814,-1679.473245217 -gdb_70206,CC12CN1CC(=O)CC2,3.33962,1.28709,1.09431,2.7361,78.69,-0.2176,-0.0186,0.199,1161.391,0.171141,-403.156278,-403.147864,-403.146919,-403.189381,32.852,-1931.115649379,-1943.6112360961,-1954.87251261,-1795.6395938241 -gdb_70207,CC12CN1CC(=O)NC2,3.07071,1.37944,1.15826,4.2787,75.73,-0.2335,0.0266,0.2601,1110.6095,0.160734,-419.221649,-419.213471,-419.212526,-419.254151,31.979,-1823.5323688741,-1835.2868674621,-1845.955147971,-1694.056554377 -gdb_70208,CC12CN1CC(=O)OC2,3.55553,1.34661,1.1528,3.7481,71.98,-0.2368,0.0063,0.2431,1089.5659,0.148199,-439.099684,-439.091667,-439.090723,-439.132068,30.828,-1759.2691721841,-1770.236146977,-1780.3120589901,-1636.456875758 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-gdb_70213,CC12COC(=O)CC1N2,3.57423,1.31433,1.11866,3.6941,71.78,-0.2578,0.0044,0.2622,1109.102,0.148605,-439.108551,-439.100479,-439.099534,-439.141139,30.812,-1764.8332944871,-1775.765756285,-1785.841040789,-1642.149009897 -gdb_70214,CC12COC(=O)CC1O2,3.27014,1.34005,1.11999,3.1437,67.63,-0.2634,0.0079,0.2713,1096.8349,0.13569,-458.988687,-458.980758,-458.979814,-459.021229,30.174,-1701.8884942061,-1712.022137047,-1721.505053055,-1585.912908335 -gdb_70215,OC12CC1CC(=N)OC2,3.48244,1.32826,1.13901,3.003,73.01,-0.2522,0.0278,0.28,1090.713,0.148644,-439.085732,-439.077784,-439.076839,-439.117997,31.326,-1750.5141666161,-1761.5244395301,-1771.599724034,-1627.627196619 -gdb_70216,OC12CC1CC(=O)CC2,3.10084,1.32685,1.10257,2.5441,74.72,-0.2373,-0.0135,0.2238,1128.0763,0.159621,-423.043371,-423.035105,-423.034161,-423.076498,32.268,-1872.536429211,-1884.2363345161,-1894.905242534,-1743.8129980051 -gdb_70217,OC12CC1CC(=O)NC2,3.1592,1.32782,1.11438,2.3877,71.32,-0.2356,0.0288,0.2644,1107.5407,0.149047,-439.110782,-439.102792,-439.101848,-439.143162,31.546,-1766.233267066,-1777.2171846021,-1787.293096615,-1643.418460604 -gdb_70218,OC12CC1CC(=O)OC2,3.51505,1.32033,1.13146,3.8132,67.97,-0.2643,0.0112,0.2754,1074.7431,0.136379,-458.987253,-458.979429,-458.978485,-459.019459,30.447,-1700.9886463001,-1711.188177586,-1720.671093594,-1584.8022174051 -gdb_70219,OC12CC1NC(=O)CC2,3.43153,1.27589,1.09141,3.784,72.3,-0.2331,0.0258,0.2589,1119.4382,0.14882,-439.114267,-439.106235,-439.105291,-439.146579,31.835,-1768.420135931,-1779.3776980891,-1789.4536101021,-1645.562658857 -gdb_70220,OC12CC1NC(=O)NC2,3.60841,1.31169,1.11632,3.976,68.69,-0.2328,0.054,0.2868,1080.4797,0.138129,-455.173629,-455.165786,-455.164842,-455.205644,31.013,-1657.0661538451,-1667.253134951,-1676.736050959,-1540.3996805651 -gdb_70221,OC12CC1NC(=O)OC2,3.68672,1.32977,1.13934,4.6026,65.08,-0.2448,0.0413,0.2861,1052.0984,0.125353,-475.04592,-475.038247,-475.037303,-475.077906,29.871,-1589.1985454591,-1598.6036503511,-1607.4935703541,-1479.251438551 -gdb_70222,OC12CC1OC(=N)CC2,3.28659,1.36889,1.12207,3.5718,73.36,-0.2489,0.0304,0.2792,1097.8363,0.148306,-439.08394,-439.075985,-439.07504,-439.116357,31.394,-1749.3896704881,-1760.395550839,-1770.470835343,-1626.598081859 -gdb_70223,OC12CC1OC(=N)OC2,3.72195,1.35193,1.16563,4.7707,66.5,-0.2436,0.0397,0.2833,1044.3551,0.124487,-475.00788,-475.000192,-474.999248,-475.040069,29.833,-1565.3281030991,-1574.7237953561,-1583.6137153591,-1455.5083805181 -gdb_70224,OC12CC1OC(=O)CC2,3.42986,1.30674,1.12039,4.8558,68.2,-0.2602,0.0067,0.2669,1088.0455,0.136163,-458.98481,-458.97701,-458.976065,-459.016968,30.59,-1699.4556418131,-1709.6702333151,-1719.1525218141,-1583.2390924861 -gdb_70225,OC12CC1OC(=O)NC2,3.65092,1.33195,1.13475,5.2855,64.94,-0.2568,0.043,0.2998,1055.567,0.125355,-475.044965,-475.037283,-475.036339,-475.076995,29.819,-1588.5992743641,-1597.998731675,-1606.888651678,-1478.6797778521 -gdb_70226,OC12CC1OC(=O)OC2,3.74326,1.34982,1.16098,5.4039,61.37,-0.2724,0.0277,0.3001,1026.3619,0.112452,-494.915322,-494.907803,-494.906859,-494.947311,28.752,-1519.5180635721,-1528.131252106,-1536.4281761041,-1416.3104033241 -gdb_70227,CC12CC1CC(=C2)C#C,3.92445,1.08078,0.94969,0.927,92.65,-0.2154,-0.0163,0.1991,1284.8285,0.158705,-348.733475,-348.724988,-348.724044,-348.766096,33.565,-1951.425605673,-1962.9880865071,-1973.656994525,-1822.8967022571 -gdb_70228,CC12CC1CC(=C2)C#N,3.89727,1.08709,0.95295,4.8205,85.75,-0.2465,-0.0404,0.2061,1254.3352,0.148628,-364.83983,-364.831734,-364.83079,-364.872277,31.315,-1869.5601540241,-1880.4788106241,-1890.554722637,-1747.2994380091 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-gdb_70261,CC12CC1NC(C2)C#N,3.69707,1.10841,0.97508,4.105,79.73,-0.2309,0.0221,0.253,1243.8496,0.161066,-382.073895,-382.065625,-382.064681,-382.106575,32.111,-1867.491256851,-1879.1886521201,-1889.857560138,-1738.3831626281 -gdb_70262,CC12CC1OC(C2)C#C,3.75597,1.12042,0.98601,1.7166,81.51,-0.2325,0.0352,0.2678,1248.0856,0.158195,-385.845279,-385.836685,-385.835741,-385.878258,33.472,-1884.9077691461,-1896.402479008,-1907.071387026,-1756.3474902801 -gdb_70263,CC12CC1OC(C2)C#N,2.8828,1.37782,1.16483,3.9983,75.13,-0.2631,0.0172,0.2803,1105.7939,0.147894,-401.951334,-401.943093,-401.942149,-401.984338,31.291,-1802.854064797,-1813.681105083,-1823.757017096,-1680.686847623 -gdb_70264,CC12CC1OC(O2)C#C,2.92095,1.49438,1.22601,1.5098,73.17,-0.25,0.0289,0.2789,1054.7029,0.133796,-421.766899,-421.758574,-421.757629,-421.799689,31.921,-1699.3903808771,-1709.276157663,-1718.7584461621,-1583.82644091 -gdb_70265,CC12CC1OC(O2)C#N,2.92154,1.51387,1.23865,3.5778,68.15,-0.2735,0.0102,0.2837,1025.947,0.123403,-437.872044,-437.864048,-437.863104,-437.904672,29.965,-1616.7656433381,-1625.9686903321,-1634.8586103351,-1507.47742088 -gdb_70266,CC12CN1CC(C2)C#N,3.73114,1.10335,0.97373,3.8904,80.13,-0.2475,0.0313,0.2788,1243.2767,0.160738,-382.078693,-382.070428,-382.069484,-382.111378,31.892,-1870.502045033,-1882.2025778471,-1892.871485865,-1741.397088355 -gdb_70267,OC12CC1CC(C2)C#C,3.74832,1.07874,0.95246,1.352,81.3,-0.2516,0.0533,0.3049,1260.0329,0.159,-385.854898,-385.846439,-385.845494,-385.88753,33.736,-1890.943778217,-1902.5232017941,-1913.191482303,-1762.165753728 -gdb_70268,OC12CC1CC(C2)C#N,3.74625,1.08352,0.95584,4.4061,75.95,-0.2713,0.0343,0.3056,1229.6887,0.14882,-401.963501,-401.955415,-401.95447,-401.995964,31.587,-1810.4889668001,-1821.4132709811,-1831.488555485,-1687.982267257 -gdb_70269,OC12CC1NC(C2)C#N,3.81338,1.11017,0.97983,4.2461,72.43,-0.2334,0.0193,0.2527,1192.6687,0.137317,-417.995303,-417.987334,-417.98639,-418.027702,30.994,-1681.840836674,-1691.949379155,-1701.432295163,-1565.671350522 -gdb_70270,OC12CC1OC(C2)C#C,3.87372,1.12305,0.99136,2.4786,74.31,-0.2335,0.032,0.2655,1196.8838,0.134467,-421.766581,-421.758302,-421.757357,-421.799269,32.338,-1699.190833015,-1709.1054752151,-1718.587763714,-1583.56288713 -gdb_70271,OC12CC1OC(C2)C#N,3.04305,1.34702,1.15489,5.2077,68.49,-0.2635,0.015,0.2785,1072.2595,0.124148,-437.871872,-437.863939,-437.862994,-437.904593,30.161,-1616.6577117901,-1625.9002918511,-1634.789584345,-1507.427847669 -gdb_70272,CC12CC(CC1N2)C=O,3.73156,1.02015,0.90815,1.8417,79.77,-0.2483,-0.0258,0.2224,1322.0159,0.171252,-403.155417,-403.146786,-403.145841,-403.188976,32.77,-1930.5753641301,-1942.9347813941,-1954.196057908,-1795.3854526791 -gdb_70273,CC12CC(CC1O2)C=O,3.84728,1.02478,0.9114,3.3181,76.12,-0.2514,-0.0235,0.2279,1302.9841,0.158312,-423.041552,-423.032972,-423.032028,-423.075115,32.183,-1871.3949903401,-1882.8978578191,-1893.5667658371,-1742.9451530581 -gdb_70274,CC12CC1CC(C2)C=O,3.63949,1.0164,0.90888,2.9803,83.51,-0.2477,-0.019,0.2287,1344.4955,0.182685,-387.111247,-387.102507,-387.101563,-387.144821,33.565,-2051.4624629441,-2064.6426619801,-2076.497562008,-1909.9045901611 -gdb_70275,CC12CC1CC(O2)C=O,2.64683,1.59552,1.23001,2.7429,75.41,-0.2338,-0.0244,0.2094,1068.1742,0.158089,-423.027861,-423.019415,-423.01847,-423.060899,32.131,-1862.803764621,-1874.3907183061,-1885.058998815,-1734.0244851141 -gdb_70276,CC12CC1CN(C2)C=O,3.93514,1.09943,0.98898,4.2277,80.67,-0.2381,0.0297,0.2677,1251.9459,0.17216,-403.180818,-403.172347,-403.171403,-403.21401,32.322,-1946.514720239,-1958.9745389431,-1970.236442966,-1811.094512985 -gdb_70277,CC12CC1OC(C2)C=O,2.73741,1.41092,1.25801,2.9971,75.09,-0.2338,-0.0238,0.2101,1090.5475,0.158169,-423.02342,-423.014942,-423.013998,-423.056724,32.025,-1860.0169971521,-1871.5838705491,-1882.2527785671,-1731.404635039 -gdb_70278,CC12CC1OC(O2)C=O,3.28632,1.27743,1.08045,3.6606,69.19,-0.2358,-0.0358,0.2,1132.4527,0.133589,-458.946165,-458.937726,-458.936782,-458.979696,31.056,-1675.2055565081,-1685.019169759,-1694.502085767,-1559.850577038 -gdb_70279,CC12CN(CC1N2)C=O,4.04834,1.10718,0.99196,3.3949,76.99,-0.2444,0.022,0.2665,1227.9822,0.160792,-419.224988,-419.216637,-419.215693,-419.258154,31.46,-1825.627621425,-1837.273560956,-1847.942468974,-1696.568472904 -gdb_70280,CC12CN(CC1O2)C=O,4.15789,1.11389,0.99303,4.6073,73.39,-0.2445,0.0261,0.2706,1211.5971,0.147698,-439.108093,-439.099765,-439.098821,-439.141446,30.92,-1764.545895365,-1775.317714859,-1785.393626872,-1642.34165516 -gdb_70281,CC12CN1CC(C2)C=O,3.79249,1.03052,0.92387,2.2939,80.35,-0.2374,-0.0249,0.2125,1309.1119,0.170888,-403.149155,-403.140534,-403.13959,-403.182621,32.768,-1926.645902772,-1939.0115951261,-1950.273499149,-1791.397632984 -gdb_70282,OC12CC1CC(C2)C=O,3.749,1.01697,0.91231,2.5531,76.24,-0.2485,-0.0213,0.2271,1291.6833,0.158995,-423.033858,-423.025413,-423.024469,-423.067146,32.451,-1866.5669360941,-1878.1545172881,-1888.823425306,-1737.9445338371 -gdb_70283,OC12CC1CN(C2)C=O,4.01691,1.10364,0.99353,3.9548,73.24,-0.2416,0.0265,0.2681,1197.8865,0.148468,-439.102289,-439.094119,-439.093175,-439.135173,31.2,-1760.903833129,-1771.774799045,-1781.850711058,-1638.4052912031 -gdb_70284,OC12CC1OC(C2)C=O,2.85672,1.39019,1.25662,4.1396,68.33,-0.2363,-0.0233,0.213,1052.4029,0.134408,-458.944654,-458.936483,-458.935539,-458.977669,30.905,-1674.2573904091,-1684.2391760721,-1693.7220920801,-1558.578616295 -gdb_70285,CC12CC1CC(C=O)=C2,3.96491,1.05934,0.93416,3.7206,85.84,-0.2414,-0.0526,0.1887,1288.2667,0.159195,-385.913137,-385.904803,-385.903859,-385.945915,32.047,-1927.4892748681,-1939.1471370701,-1949.816045088,-1798.8028666931 -gdb_70286,CC12CC1NC(C=O)=N2,4.14759,1.14036,0.99263,2.7832,77.43,-0.2268,-0.0651,0.1617,1197.7157,0.135347,-418.02035,-418.011934,-418.010989,-418.053242,31.501,-1697.5580545971,-1707.3861005551,-1716.868389054,-1581.6979303821 -gdb_70287,CC12CC1OC(C=O)=N2,3.67431,1.20242,1.01416,3.968,72.56,-0.2575,-0.0768,0.1807,1169.6102,0.12315,-437.889222,-437.881235,-437.880291,-437.921835,29.755,-1627.5449929401,-1636.7536875151,-1645.643607518,-1518.247357847 -gdb_70288,CC12CN1CC(C=O)=C2,4.09148,1.08121,0.95511,3.4719,82.18,-0.232,-0.0624,0.1697,1249.7309,0.147293,-401.948966,-401.940726,-401.939782,-401.981744,31.225,-1801.368123485,-1812.19579128,-1822.271703293,-1679.059089277 -gdb_70289,CC12NC1CC(C=O)=C2,4.11352,1.0631,0.93335,4.3965,81.53,-0.2442,-0.057,0.1873,1268.2315,0.147592,-401.952481,-401.944262,-401.943318,-401.985202,31.325,-1803.57381762,-1814.414663104,-1824.490575117,-1681.2290153991 -gdb_70290,CC12OC1CC(C=O)=C2,4.23558,1.06534,0.93335,3.3863,77.38,-0.2524,-0.0667,0.1857,1249.5242,0.134701,-421.837506,-421.829345,-421.828401,-421.870235,30.689,-1743.6969088401,-1753.685597102,-1763.16851311,-1628.0946908241 -gdb_70291,OC12CC1CC(C=O)=C2,4.09105,1.0611,0.93635,3.7653,78.13,-0.2446,-0.0568,0.1879,1235.9631,0.135341,-421.834126,-421.82606,-421.825116,-421.866645,30.986,-1741.5759284201,-1751.624230037,-1761.107146045,-1625.841933514 -gdb_70292,CC12CC1CC1(CC1)C2,3.31126,1.2541,1.142,0.187,89.25,-0.2509,0.0932,0.3441,1210.1133,0.207103,-351.153747,-351.145343,-351.144398,-351.186091,34.575,-2214.4648282931,-2229.6336033501,-2242.673867879,-2059.02018134 -gdb_70293,CC12CC1CC1(CC1)O2,3.253,1.364,1.21441,1.1324,82.41,-0.2159,0.0863,0.3022,1133.8644,0.182442,-387.074712,-387.066471,-387.065527,-387.107008,33.473,-2028.536421629,-2042.0297476561,-2053.884647684,-1886.1765923441 -gdb_70294,CC12CC1CC1(CO1)C2,3.42768,1.28096,1.16512,1.8111,82.14,-0.256,0.083,0.3391,1156.3935,0.183018,-387.080658,-387.072492,-387.071548,-387.112873,32.997,-2032.2675901431,-2045.8079793451,-2057.662879373,-1889.8569326291 -gdb_70295,CC12CC1OC1(CC1)C2,3.52763,1.28274,1.17053,1.3271,82.28,-0.2159,0.0927,0.3086,1159.0274,0.182506,-387.071097,-387.062861,-387.061917,-387.103384,33.419,-2026.2679765941,-2039.7644401661,-2051.619340194,-1883.9024997281 -gdb_70296,CC12CC3(CC3)CC1O2,3.47319,1.272,1.14838,1.7383,82.02,-0.249,0.0961,0.3451,1169.8619,0.182643,-387.084032,-387.075741,-387.074797,-387.116511,33.223,-2034.384805509,-2047.8467560861,-2059.701656114,-1892.1398103711 -gdb_70297,CC12CC3(CO3)CC1N2,3.51129,1.29688,1.17434,2.7631,78.42,-0.2397,0.0827,0.3224,1129.9075,0.171712,-403.12603,-403.117978,-403.117034,-403.158226,32.141,-1912.1347571471,-1924.8575021221,-1936.119406145,-1776.0895509291 -gdb_70298,CC12CC3(CO3)CC1O2,3.60634,1.28644,1.15301,3.3993,74.98,-0.2587,0.0828,0.3415,1126.8032,0.158461,-423.009387,-423.001321,-423.000377,-423.041784,31.671,-1851.2111633551,-1863.0365704601,-1873.7054784781,-1722.0296505791 -gdb_70299,CC12CN1CC1(CC1)C2,3.42763,1.27178,1.15679,1.4347,85.72,-0.2238,0.0936,0.3174,1180.3296,0.195222,-367.191875,-367.183545,-367.1826,-367.22422,33.821,-2089.786320101,-2104.112350571,-2116.559619095,-1940.719674624 -gdb_70300,CC12CN1CC1(CN1)C2,3.50153,1.28639,1.17012,0.8571,82.24,-0.2284,0.0758,0.3042,1150.5144,0.183992,-383.23411,-383.225938,-383.224994,-383.266359,32.909,-1967.684991372,-1981.220988011,-1993.075888039,-1824.9354789981 -gdb_70301,CC12CN1CC1(CO1)C2,3.55197,1.29903,1.18072,1.6803,78.61,-0.2285,0.0822,0.3107,1126.4734,0.171183,-403.11804,-403.109973,-403.109028,-403.150217,32.215,-1907.120960237,-1919.8342925771,-1931.095569091,-1771.063831348 -gdb_70302,OC12CC1CC1(CC1)C2,3.38105,1.2598,1.1505,1.1885,81.73,-0.2495,0.0836,0.3331,1156.8372,0.183394,-387.07664,-387.068513,-387.067569,-387.108734,33.489,-2029.746258981,-2043.3111210341,-2055.166021062,-1887.2596728781 -gdb_70303,OC12CC1CC1(CN1)C2,3.45217,1.27515,1.16451,0.6623,78.26,-0.2413,0.0799,0.3212,1126.6461,0.172264,-403.119196,-403.111244,-403.1103,-403.151172,32.53,-1907.8463606411,-1920.6318565161,-1931.893760539,-1771.6631024431 -gdb_70304,OC12CC1CC1(CO1)C2,3.49908,1.2876,1.17419,0.8476,74.65,-0.2567,0.0784,0.3351,1103.0884,0.159373,-423.003409,-422.995539,-422.994595,-423.035356,31.868,-1847.459914553,-1859.408313422,-1870.07722144,-1717.9960227271 -gdb_70305,OC12CC1OC1(CC1)C2,3.60546,1.28855,1.17817,2.1811,74.89,-0.2192,0.0753,0.2945,1106.6331,0.158844,-422.992739,-422.984821,-422.983877,-423.024724,32.274,-1840.764393523,-1852.68267196,-1863.351579978,-1711.3243470391 -gdb_70306,CC12CC1CC1CC1C2,2.88145,1.45381,1.19376,0.2425,87.96,-0.2528,0.0824,0.3352,1152.7549,0.208142,-351.147029,-351.138925,-351.137981,-351.179001,33.84,-2210.249222831,-2225.6062505881,-2238.647142626,-2054.5711425301 -gdb_70307,CC12CC1CC1CC1O2,2.92125,1.57151,1.26886,1.3573,81.37,-0.2453,0.0826,0.3279,1079.2042,0.183591,-387.069645,-387.061749,-387.060805,-387.101502,32.522,-2025.356833526,-2039.0666501581,-2050.921550186,-1882.7215277901 -gdb_70308,CC12CC1CC1CN1C2,2.91884,1.50975,1.23308,1.1665,84.88,-0.219,0.0864,0.3055,1111.0742,0.196438,-367.182761,-367.174832,-367.173888,-367.214563,32.851,-2084.0672030751,-2098.6448646541,-2111.092760687,-1934.6598202111 -gdb_70309,CC12CC1CC1OC1C2,2.91372,1.46903,1.20149,1.916,80.41,-0.2472,0.0802,0.3274,1109.9006,0.183964,-387.073044,-387.065115,-387.064171,-387.105154,32.283,-2027.489736617,-2041.1788454521,-2053.03374548,-1885.0131906581 -gdb_70310,CC12CC1OC1CC1C2,2.95363,1.51727,1.25713,1.3963,81.2,-0.2171,0.0803,0.2974,1090.4727,0.183556,-387.06123,-387.053087,-387.052143,-387.093813,32.735,-2020.0763452911,-2033.6311672001,-2045.486067228,-1877.8966110891 -gdb_70311,CC12CC1OC1CC1O2,3.06468,1.63364,1.31973,1.511,74.86,-0.2371,0.0807,0.3178,1019.495,0.158954,-422.98499,-422.977328,-422.976384,-423.016637,31.146,-1835.9018262821,-1847.980747023,-1858.649655041,-1706.249681756 -gdb_70312,CC12CC3CC3CC1O2,3.01378,1.45044,1.1806,1.9198,80.53,-0.2458,0.0778,0.3236,1123.2887,0.183827,-387.077298,-387.069317,-387.068372,-387.109453,32.457,-2030.159159903,-2043.8156382701,-2055.669910789,-1887.710851849 -gdb_70313,CC12CC3CN3CC1N2,3.01654,1.49798,1.25428,0.9695,81.59,-0.2212,0.0768,0.298,1088.1868,0.1849,-383.226462,-383.218487,-383.217543,-383.258392,32.319,-1962.8858025401,-1976.545418452,-1988.40031848,-1819.9361147951 -gdb_70314,CC12CC3CN3CC1O2,3.08347,1.54598,1.29355,1.74,78.11,-0.2188,0.0891,0.3079,1052.948,0.172258,-403.119368,-403.111564,-403.11062,-403.151131,31.449,-1907.954292189,-1920.832659396,-1932.094563419,-1771.6373745741 -gdb_70315,CC12CC3OC3CC1O2,3.03838,1.56239,1.27415,3.3175,74.25,-0.2432,0.0869,0.3302,1044.0832,0.159722,-423.011333,-423.00359,-423.002646,-423.043162,30.786,-1852.432295869,-1864.460388381,-1875.1292963991,-1722.894357981 -gdb_70316,CC12CN1CC1NC1C2,2.96345,1.52201,1.24468,1.3055,81.3,-0.2172,0.0721,0.2893,1084.727,0.184899,-383.226276,-383.218433,-383.217489,-383.25811,32.172,-1962.769085866,-1976.5115329661,-1988.366432994,-1819.759157257 -gdb_70317,CC12CN1CC1OC1C2,2.9703,1.52822,1.24832,1.2135,77.26,-0.2243,0.0767,0.301,1065.3264,0.17199,-403.108933,-403.101137,-403.100193,-403.140869,31.473,-1901.406235774,-1914.2896230531,-1925.551527076,-1765.197877216 -gdb_70318,CC12CN3CC3CC1N2,2.9378,1.52753,1.26426,0.908,81.59,-0.2208,0.078,0.2987,1083.8425,0.184844,-383.226337,-383.218333,-383.217389,-383.258298,32.384,-1962.807363915,-1976.448782066,-1988.303682094,-1819.8771289491 -gdb_70319,CC12CN3CC3CC1O2,3.00067,1.57704,1.30433,1.6505,78.1,-0.2176,0.0904,0.308,1048.6159,0.172251,-403.119283,-403.111452,-403.110508,-403.15108,31.492,-1907.900953924,-1920.762378388,-1932.024282411,-1771.605371615 -gdb_70320,OC12CC1CC1CC1C2,2.95686,1.46579,1.20503,1.0849,80.86,-0.2446,0.0825,0.3271,1103.6145,0.18439,-387.071109,-387.063292,-387.062348,-387.102832,32.717,-2026.275506702,-2040.0348965451,-2051.889796573,-1883.55611476 -gdb_70321,OC12CC1CC1CN1C2,3.00748,1.51931,1.23798,1.7153,77.5,-0.2268,0.0808,0.3076,1063.2033,0.172829,-403.106954,-403.099364,-403.09842,-403.138461,31.629,-1900.164395463,-1913.1770495961,-1924.438953619,-1763.6868355441 -gdb_70322,OC12CC1CC1NC1C2,2.98036,1.4765,1.21004,0.7074,77.44,-0.2369,0.0727,0.3097,1079.7553,0.173028,-403.114006,-403.1063,-403.105355,-403.145752,31.904,-1904.5895889311,-1917.5294520201,-1928.790728534,-1768.2620036631 -gdb_70323,OC12CC1CC1OC1C2,2.98465,1.48226,1.21342,1.6196,73.38,-0.2473,0.0755,0.3227,1060.2502,0.160084,-422.997292,-422.989599,-422.988654,-423.02926,31.229,-1843.6214420001,-1855.680909962,-1866.349190471,-1714.1707278631 -gdb_70324,OC12CC1CN1CC1C2,2.98396,1.50012,1.26965,1.9753,77.94,-0.2179,0.0804,0.2983,1057.2185,0.17264,-403.105718,-403.097923,-403.096979,-403.137419,31.985,-1899.3887943391,-1912.2728091271,-1923.53471315,-1763.0329711661 -gdb_70325,OC12CC1OC1CC1C2,3.0011,1.5368,1.27549,2.1212,73.99,-0.22,0.0775,0.2975,1036.5091,0.159842,-422.985274,-422.977453,-422.976509,-423.017304,31.633,-1836.0800388381,-1848.0591856481,-1858.728093666,-1706.668230259 -gdb_70326,CC12CC1CC1CC21C,2.11457,1.96254,1.32685,0.3316,88.07,-0.2324,0.0859,0.3182,1092.1037,0.206625,-351.146756,-351.138185,-351.137241,-351.179053,35.295,-2210.077912874,-2225.1418939281,-2238.182785966,-2054.6037729981 -gdb_70327,CC12CC1CC1CC21O,2.14993,1.9972,1.34979,1.0097,81.03,-0.2349,0.0779,0.3128,1042.7629,0.182872,-387.07185,-387.063537,-387.062593,-387.103899,34.187,-2026.740490871,-2040.1886362501,-2052.043536278,-1884.2256668631 -gdb_70328,CC12CC1CC1OC21C,2.15037,2.03975,1.35446,1.8469,81.09,-0.2458,0.0869,0.3327,1045.17,0.18246,-387.08295,-387.074609,-387.073665,-387.115059,33.759,-2033.705840771,-2047.1364158981,-2058.991315926,-1891.228667303 -gdb_70329,CC12CC1CN1CC21C,2.18379,1.9902,1.3499,1.4221,84.58,-0.2146,0.0807,0.2953,1061.3341,0.195037,-367.185414,-367.177032,-367.176088,-367.217543,34.342,-2085.731984452,-2100.0253844541,-2112.473280487,-1936.529797031 -gdb_70330,CC12CC1OC1CC21C,2.17225,2.02769,1.35205,1.5857,80.8,-0.2254,0.0829,0.3083,1042.6996,0.182143,-387.062705,-387.054318,-387.053374,-387.094887,34.016,-2021.001921066,-2034.4036307791,-2046.258530807,-1878.5705557551 -gdb_70331,CC12CC1OC1CC21O,2.20935,2.06565,1.375,2.1092,73.91,-0.2258,0.0683,0.294,993.7624,0.158381,-422.986708,-422.978585,-422.977641,-423.018635,32.895,-1836.9798867441,-1848.769525836,-1859.438433854,-1707.503444738 -gdb_70332,CC12CN1CC1CC21O,2.22014,2.02713,1.37325,2.1055,77.62,-0.2184,0.0731,0.2915,1012.118,0.171003,-403.110187,-403.10198,-403.101036,-403.142172,33.383,-1902.19313206,-1914.8186131401,-1926.080517163,-1766.0155214431 -gdb_70333,CC12CN1CC1NC21C,2.20626,2.03227,1.36917,2.3549,81.57,-0.2166,0.0724,0.2889,1035.0788,0.183549,-383.232969,-383.224725,-383.223781,-383.264965,33.53,-1966.9690036031,-1980.459819594,-1992.314719622,-1824.0607314521 -gdb_70334,CC12CN1CC1OC21C,2.22185,2.06168,1.37991,1.4189,77.74,-0.2205,0.0743,0.2948,1014.9207,0.170674,-403.120387,-403.112189,-403.111245,-403.152392,32.891,-1908.59372386,-1921.2248525211,-1932.486756544,-1772.4286634231 -gdb_70335,CC12NC1CC1CC21O,2.16967,2.04227,1.36628,1.314,77.85,-0.2265,0.0771,0.3036,1016.991,0.171619,-403.119132,-403.111014,-403.11007,-403.150975,33.287,-1907.806200065,-1920.4875294461,-1931.749433469,-1771.5394831701 -gdb_70336,CC12NC1CC1NC21C,2.17114,2.03057,1.34109,2.7118,81.87,-0.216,0.0715,0.2875,1047.1684,0.183667,-383.23191,-383.223627,-383.222683,-383.263969,33.658,-1966.3044715721,-1979.7708147121,-1991.62571474,-1823.435732488 -gdb_70337,CC12NC1CC1OC21C,2.18675,2.06392,1.34894,3.2363,77.94,-0.2316,0.0732,0.3047,1027.3748,0.170791,-403.120033,-403.111791,-403.110847,-403.152113,33.025,-1908.371585674,-1920.975103939,-1932.237007962,-1772.253588412 -gdb_70338,CC12OC1CC1CC21O,2.18499,2.07331,1.37575,0.7123,73.94,-0.245,0.0727,0.3177,996.9396,0.158672,-423.006508,-422.998396,-422.997452,-423.038427,32.702,-1849.4045649441,-1861.2011066351,-1871.870014653,-1719.923102866 -gdb_70339,CC12OC1CC1OC21C,2.20513,2.09596,1.35436,3.2817,74.03,-0.2532,0.0706,0.3238,1008.4441,0.157869,-423.006787,-422.998582,-422.997638,-423.038889,32.417,-1849.579639955,-1861.3178233091,-1871.986731327,-1720.213012024 -gdb_70340,OC12CC1CC1CC21O,2.17784,2.05239,1.37152,1.0076,73.84,-0.226,0.0678,0.2938,992.2816,0.159486,-422.997749,-422.98984,-422.988895,-423.029414,32.718,-1843.9082136131,-1855.8321396311,-1866.50042014,-1714.2673642491 -gdb_70341,OC12CC1OC1CC21O,2.23619,2.12525,1.39719,1.7062,66.81,-0.2237,0.0571,0.2808,943.6512,0.135002,-458.91093,-458.903249,-458.902305,-458.942413,31.403,-1653.0952768931,-1663.3845419661,-1672.8674579741,-1536.455158991 -gdb_70342,CC12CC1CC1CC2C1,2.59988,1.72507,1.44967,0.1628,87.99,-0.2465,0.0865,0.333,1045.5969,0.208903,-351.148446,-351.140815,-351.13987,-351.179748,32.705,-2211.138403084,-2226.7922425981,-2239.832507127,-2055.0398917531 -gdb_70343,CC12CC1CC1CC2O1,2.67775,1.78432,1.49128,1.6792,80.71,-0.2361,0.0882,0.3242,994.8485,0.184879,-387.077591,-387.070137,-387.069193,-387.108838,31.235,-2030.34302004,-2044.3301956501,-2056.185095678,-1887.3249338141 -gdb_70344,CC12CC1OC1CC2C1,2.68204,1.79153,1.49967,1.4253,80.9,-0.2276,0.089,0.3166,990.9709,0.184647,-387.06333,-387.055941,-387.054997,-387.09445,31.391,-2021.3941141911,-2035.4220778861,-2047.276977914,-1878.296334322 -gdb_70345,CC12CC1OC1CN2C1,2.73182,1.86988,1.54603,0.3185,77.62,-0.2078,0.0883,0.2961,953.6805,0.172717,-403.088503,-403.081259,-403.080315,-403.119494,30.651,-1888.5862269041,-1901.815999151,-1913.077903174,-1751.784872341 -gdb_70346,CC12CN1CC1CC2O1,2.7258,1.84228,1.53386,1.1185,77.44,-0.2159,0.0849,0.3009,960.9927,0.172995,-403.112663,-403.10534,-403.104395,-403.143834,30.407,-1903.746844344,-1916.9270433801,-1928.188319894,-1767.0584414011 -gdb_70347,CC12NC1CC1CC2O1,2.73897,1.79958,1.4908,3.059,77.44,-0.2307,0.0752,0.3059,975.4954,0.173285,-403.116239,-403.10891,-403.107965,-403.147419,30.469,-1905.990816528,-1919.16725051,-1930.428527024,-1769.3080611661 -gdb_70348,CC12OC1CC1CC2C1,2.71456,1.7532,1.46412,1.7531,80.76,-0.2558,0.0887,0.3445,1004.0483,0.184756,-387.082339,-387.074921,-387.073976,-387.113555,31.176,-2033.322432772,-2047.332198706,-2059.186471225,-1890.284893767 -gdb_70349,CC12OC1CC1CC2O1,2.79168,1.80625,1.49179,3.1449,73.48,-0.2425,0.0779,0.3204,959.0005,0.160402,-423.002061,-422.994771,-422.993827,-423.033286,29.835,-1846.6140324211,-1858.92638651,-1869.595294528,-1716.6970790971 -gdb_70350,OC12CC1CC1CC2C1,2.64429,1.75016,1.47426,1.2045,80.86,-0.2427,0.0852,0.3279,995.3155,0.185325,-387.072764,-387.065434,-387.064489,-387.103805,31.504,-2027.3140340971,-2041.379020823,-2053.233293342,-1884.166681017 -gdb_70351,OC12CC1CC1CC2O1,2.72036,1.81063,1.51527,0.5207,73.5,-0.2341,0.0746,0.3088,945.4631,0.161167,-423.000589,-422.993425,-422.99248,-423.031562,30.116,-1845.6903391731,-1858.081759396,-1868.750039905,-1715.6152535811 -gdb_70352,OC12CC1OC1CC2C1,2.73909,1.80778,1.51436,1.6789,73.55,-0.2266,0.0663,0.2929,943.3434,0.160885,-422.986532,-422.979411,-422.978466,-423.017421,30.282,-1836.8694451601,-1849.28784827,-1859.956128779,-1706.7416488121 -gdb_70353,CC12CC1CC1CCC21,2.57042,1.64964,1.32094,0.2503,87.88,-0.2498,0.0797,0.3296,1097.0969,0.208284,-351.151069,-351.14309,-351.142145,-351.182972,33.153,-2212.7843591911,-2228.2198255731,-2241.260090102,-2057.0629807691 -gdb_70354,CC12CC1CC1COC21,2.68059,1.66105,1.35231,1.7739,80.76,-0.2409,0.0734,0.3143,1050.6538,0.184405,-387.075195,-387.067373,-387.066429,-387.107252,31.456,-2028.8395084761,-2042.5957607741,-2054.450660802,-1886.3297045401 -gdb_70355,CC12CC1CC1OCC21,2.68447,1.68575,1.36655,1.7582,80.89,-0.2436,0.0838,0.3274,1039.0613,0.184506,-387.076985,-387.069307,-387.068363,-387.108667,31.372,-2029.962749586,-2043.8093631801,-2055.664263208,-1887.2176297751 -gdb_70356,CC12CC1OC1CCC21,2.70343,1.67081,1.35581,1.4553,80.67,-0.2247,0.0803,0.305,1047.5587,0.183842,-387.071622,-387.063811,-387.062867,-387.103507,31.872,-2026.597418819,-2040.360573716,-2052.215473744,-1883.979683335 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-gdb_70373,CC1(NC2CC12O)C#C,2.42297,1.53972,1.34859,0.9928,78.1,-0.2183,0.0393,0.2576,1050.6846,0.145062,-401.858787,-401.849742,-401.848797,-401.891767,35.197,-1744.779989374,-1755.1025124241,-1765.177796928,-1622.5977119841 -gdb_70374,CC1(NC2CC12O)C#N,2.42963,1.55494,1.36391,3.9898,72.76,-0.2382,0.0197,0.2579,1023.9396,0.134823,-417.96601,-417.957344,-417.956399,-417.998781,33.074,-1663.459215537,-1673.130384245,-1682.612672744,-1547.523162733 -gdb_70375,CC1(OC2CC12N)C#N,2.41168,1.60668,1.35681,3.7005,72.3,-0.2431,0.0067,0.2498,1020.1162,0.13491,-417.971998,-417.963378,-417.962434,-418.004714,32.992,-1667.2167394291,-1676.9167735511,-1686.399689559,-1551.24617363 -gdb_70376,CC1(OC2CC12O)C#C,2.45809,1.57073,1.341,2.3366,74.23,-0.2371,0.0279,0.265,1032.9788,0.132193,-421.739103,-421.730181,-421.729237,-421.772019,34.387,-1681.9481407131,-1691.4592946261,-1700.942210634,-1566.4632668801 -gdb_70377,CC1(OC2CC12O)C#N,2.46699,1.58397,1.35503,5.1398,68.92,-0.2588,0.008,0.2668,1006.9287,0.121898,-437.845254,-437.836699,-437.835755,-437.877968,32.303,-1599.9546772281,-1608.8069466911,-1617.696866694,-1490.7204205441 -gdb_70378,CC12CC1CC2(C)C#C,2.34097,1.50823,1.31128,0.4845,88.33,-0.2441,0.0554,0.2995,1119.8779,0.180443,-349.901686,-349.892302,-349.891357,-349.934909,36.876,-2056.636902158,-2069.413612907,-2081.267885426,-1915.1147973881 -gdb_70379,CC12CC1CC2(C)C#N,2.34089,1.52547,1.32641,3.8506,82.84,-0.2659,0.0374,0.3034,1092.2526,0.170185,-366.011034,-366.001972,-366.001028,-366.044168,34.773,-1976.6495849461,-1988.7391733401,-2000.001077363,-1841.4490058421 -gdb_70380,CC12CC1CC2(N)C#N,2.38787,1.52562,1.34704,4.2961,79.41,-0.2515,0.0282,0.2797,1065.8561,0.159209,-382.053734,-382.044814,-382.04387,-382.086687,34.397,-1854.8400479021,-1866.1295623211,-1876.798470339,-1725.9032636361 -gdb_70381,CC12CC1CC2(O)C#C,2.44081,1.51544,1.31765,1.0997,81.53,-0.2489,0.0337,0.2825,1077.7179,0.156693,-385.828648,-385.819472,-385.818527,-385.86179,35.682,-1874.4716669671,-1885.6011665911,-1896.2694471,-1746.0136720681 -gdb_70382,CC12CC1CC2(O)C#N,2.43645,1.53322,1.33258,3.0394,76.17,-0.2704,0.0144,0.2848,1050.518,0.146453,-401.935517,-401.926715,-401.925771,-401.968479,33.558,-1792.9287549441,-1803.4037626811,-1813.479674694,-1670.7351823921 -gdb_70383,CC12CC1NC2(C)C#N,2.35452,1.55452,1.35073,3.0324,79.63,-0.2321,0.0195,0.2515,1065.7252,0.158532,-382.04522,-382.036249,-382.035305,-382.078282,34.248,-1849.497436276,-1860.7549477361,-1871.423855754,-1720.629050491 -gdb_70384,CC12CC1OC2(C)C#C,2.39125,1.56504,1.32817,1.7736,81.12,-0.2359,0.0287,0.2646,1075.2781,0.155935,-385.819037,-385.809834,-385.80889,-385.852189,35.539,-1868.440677968,-1879.5532348491,-1890.222142867,-1739.9889581591 -gdb_70385,CC12CC1OC2(C)C#N,2.38839,1.58471,1.34425,4.1261,75.72,-0.2574,0.0095,0.2669,1048.0744,0.145687,-401.92567,-401.91682,-401.915876,-401.958655,33.454,-1786.7496738211,-1797.194561126,-1807.270473139,-1664.5705339761 -gdb_70386,CC12CN1CC2(C)C#N,2.4067,1.53752,1.32738,4.0483,79.15,-0.2492,0.0287,0.2778,1069.8941,0.158539,-382.048173,-382.039242,-382.038297,-382.081242,33.88,-1851.3504703531,-1862.6330821731,-1873.301362682,-1722.486477131 -gdb_70387,CC12CN1CC2(N)C#N,2.45297,1.5369,1.34953,4.2502,75.81,-0.2454,0.0175,0.2629,1043.528,0.147352,-398.090617,-398.081764,-398.08082,-398.123612,33.605,-1729.380291005,-1739.8226682741,-1749.898580287,-1606.847236084 -gdb_70388,CC12CN1CC2(O)C#C,2.48248,1.54945,1.30413,2.0231,77.71,-0.2387,0.0232,0.2619,1056.2187,0.145003,-401.866866,-401.857791,-401.856847,-401.90001,34.792,-1749.8496345851,-1760.1533323651,-1770.229244378,-1627.770268671 -gdb_70389,CC12CN1CC2(O)C#N,2.50433,1.54129,1.3357,2.8163,72.67,-0.2536,0.0028,0.2564,1028.3363,0.134587,-417.972071,-417.963349,-417.962405,-418.005045,32.766,-1667.2625475861,-1676.8985757901,-1686.381491798,-1551.453879109 -gdb_70390,CC12NC1CC2(C)C#C,2.37013,1.51311,1.3201,1.5275,85.04,-0.227,0.0529,0.2799,1098.0081,0.168935,-365.944014,-365.934736,-365.933792,-365.977197,36.171,-1934.593931766,-1946.547978216,-1957.809882239,-1799.424100603 -gdb_70391,CC12NC1CC2(C)C#N,2.36963,1.53016,1.33402,3.4966,79.61,-0.2435,0.0348,0.2782,1070.7734,0.158749,-382.052985,-382.044062,-382.043118,-382.08602,34.024,-1854.370043661,-1865.6576755531,-1876.326583571,-1725.4847151331 -gdb_70392,CC12NC1CC2(N)C#N,2.43043,1.53097,1.35061,3.9465,76.1,-0.245,0.0258,0.2708,1044.4044,0.147995,-398.097014,-398.088322,-398.087378,-398.129806,33.439,-1733.394466078,-1743.9378722961,-1754.013784309,-1610.73402683 -gdb_70393,CC12NC1CC2(O)C#C,2.45521,1.51763,1.33319,2.2635,78.08,-0.2268,0.0304,0.2573,1056.7941,0.14509,-401.865435,-401.856335,-401.85539,-401.898564,35.005,-1748.951669206,-1759.2396792611,-1769.314963765,-1626.8628906571 -gdb_70394,CC12NC1CC2(O)C#N,2.46445,1.55079,1.33936,5.0346,72.45,-0.2579,0.0167,0.2746,1026.8791,0.135354,-417.977897,-417.969454,-417.96851,-418.010554,32.338,-1670.91841502,-1680.729518235,-1690.212434243,-1554.91082619 -gdb_70395,CC12OC1CC2(C)C#C,2.3897,1.51223,1.32513,1.2879,81.1,-0.2461,0.0468,0.2929,1080.9609,0.156028,-385.830342,-385.821101,-385.820157,-385.86358,35.545,-1875.534667213,-1886.623378752,-1897.29228677,-1747.136913178 -gdb_70396,CC12OC1CC2(C)C#N,2.39127,1.52649,1.33796,2.4124,75.8,-0.2687,0.0278,0.2966,1054.4665,0.145809,-401.938469,-401.929585,-401.928641,-401.971557,33.413,-1794.7811615121,-1805.204713511,-1815.280625524,-1672.666655094 -gdb_70397,CC12OC1CC2(N)C#N,2.45213,1.52797,1.35409,3.0195,72.33,-0.253,0.0182,0.2712,1028.5477,0.13495,-417.981423,-417.972736,-417.971792,-418.014305,32.903,-1673.1310117541,-1682.7890027731,-1692.271918781,-1557.264612449 -gdb_70398,CC12OC1CC2(O)C#C,2.47526,1.51801,1.33724,2.7603,74.24,-0.2452,0.0237,0.2689,1040.2111,0.132143,-421.751544,-421.742468,-421.741524,-421.784759,34.391,-1689.7549801821,-1699.1694977091,-1708.652413717,-1574.4577315401 -gdb_70399,CC12OC1CC2(O)C#N,2.47038,1.53538,1.35197,1.8648,69.05,-0.2691,0.0038,0.2729,1013.4801,0.121795,-437.857262,-437.848556,-437.847612,-437.890279,32.331,-1607.4898053001,-1616.2473209041,-1625.137240907,-1498.445683843 -gdb_70400,NC1(CC2CC12O)C#N,2.46712,1.53873,1.33453,3.8359,72.62,-0.2644,0.0303,0.2947,1027.9872,0.135553,-417.97733,-417.968652,-417.967708,-418.010184,33.148,-1670.562617417,-1680.2262560171,-1689.709172025,-1554.67864786 -gdb_70401,NC12CC1CC2(N)C#N,2.40918,1.54475,1.36383,3.7602,75.9,-0.2428,0.0247,0.2676,1037.3788,0.148528,-398.100819,-398.092133,-398.091189,-398.133504,33.865,-1735.782137823,-1746.329309095,-1756.405221108,-1613.0545551121 -gdb_70402,NC12CC1CC2(O)C#N,2.46879,1.545,1.35688,3.442,72.83,-0.2303,0.015,0.2453,1021.9255,0.135302,-417.978667,-417.969919,-417.968975,-418.011558,33.437,-1671.40159695,-1681.0213099201,-1690.504225928,-1555.540845226 -gdb_70403,OC12CC1CC2(O)C#C,2.51094,1.51773,1.33408,0.8116,74.36,-0.247,0.0337,0.2807,1035.0099,0.133028,-421.750554,-421.741683,-421.740738,-421.78343,34.487,-1689.1337462721,-1698.6769031441,-1708.1591916431,-1573.623772079 -gdb_70404,OC12CC1CC2(O)C#N,2.515,1.5329,1.34836,3.723,69.1,-0.273,0.0141,0.2871,1008.272,0.122783,-437.856995,-437.848526,-437.847582,-437.889637,32.342,-1607.3222603971,-1616.228495634,-1625.118415637,-1498.0428230651 -gdb_70405,CC1(CC2CC12O)C=O,2.29077,1.49194,1.40051,3.5873,75.47,-0.245,-0.0194,0.2256,1062.1983,0.156817,-423.003584,-422.994521,-422.993576,-423.037009,34.409,-1847.5697286281,-1858.7695092601,-1869.4377897691,-1719.0332951041 -gdb_70406,CC1(NC2CC12O)C=O,2.5889,1.45347,1.28997,2.7394,73.04,-0.227,-0.0268,0.2002,1059.4358,0.145242,-439.040175,-439.031223,-439.030278,-439.07351,33.861,-1721.926739103,-1732.3069929811,-1742.382277485,-1599.711203736 -gdb_70407,CC1(OC2CC12O)C=O,2.58704,1.50031,1.29175,3.2594,68.48,-0.2367,-0.0311,0.2056,1038.1436,0.132262,-458.921355,-458.912414,-458.91147,-458.954918,33.225,-1659.6370582181,-1669.135661951,-1678.618577959,-1544.3021590361 -gdb_70408,CC12CC1CC2(C)C=O,2.21545,1.49937,1.38485,2.4098,82.69,-0.2477,-0.0222,0.2254,1104.5147,0.180575,-387.080261,-387.070959,-387.070015,-387.113872,35.515,-2032.0184690701,-2044.8460080481,-2056.700908076,-1890.4838141201 -gdb_70409,CC12CC1CC2(O)C=O,2.23222,1.56325,1.4194,2.936,75.43,-0.2511,-0.0287,0.2224,1049.6788,0.156638,-423.008882,-422.999706,-422.998762,-423.042488,34.531,-1850.8942713101,-1862.0231434251,-1872.692051443,-1722.4714169151 -gdb_70410,CC12CC1OC2(C)C=O,2.24853,1.57482,1.41686,3.4336,75.52,-0.2352,-0.0293,0.2059,1055.9731,0.155905,-422.995246,-422.986057,-422.985113,-423.028915,34.306,-1842.3375585861,-1853.4582730841,-1864.1271811021,-1713.954237258 -gdb_70411,CC12CN1CC2(C)C=O,2.28133,1.50443,1.38268,3.4658,78.87,-0.2369,-0.0296,0.2073,1083.8965,0.168851,-403.117829,-403.108604,-403.10766,-403.151527,34.677,-1906.988555838,-1918.9752327561,-1930.237136779,-1771.885868138 -gdb_70412,CC12CN1CC2(O)C=O,2.30893,1.56197,1.40769,2.5314,72.35,-0.239,-0.0421,0.1969,1031.9941,0.145014,-439.044793,-439.035781,-439.034837,-439.078342,33.587,-1724.8245756651,-1735.167179003,-1745.243091016,-1602.7433272241 -gdb_70413,CC12NC1CC2(C)C=O,2.25045,1.50094,1.39032,2.179,79.56,-0.2329,-0.0251,0.2077,1083.406,0.169078,-403.122162,-403.112974,-403.11203,-403.155736,34.787,-1909.707552335,-1921.7174470861,-1932.979351109,-1774.527053519 -gdb_70414,CC12NC1CC2(O)C=O,2.29029,1.57857,1.40981,2.8717,72.19,-0.2447,-0.0319,0.2128,1028.2164,0.145732,-439.053283,-439.044499,-439.043555,-439.086626,33.201,-1730.1521270751,-1740.637802465,-1750.713714478,-1607.9416117801 -gdb_70415,CC12OC1CC2(C)C=O,2.27013,1.49677,1.39769,1.1438,75.68,-0.2516,-0.031,0.2206,1066.3689,0.156206,-423.008303,-422.999165,-422.998221,-423.041885,34.176,-1850.5309435991,-1861.6836610561,-1872.352569074,-1722.0930289881 -gdb_70416,CC12OC1CC2(O)C=O,2.31224,1.56436,1.41689,1.4438,68.41,-0.2563,-0.0378,0.2185,1013.6089,0.13272,-458.936992,-458.92821,-458.927265,-458.970373,32.713,-1669.4494164511,-1679.0477941151,-1688.530082614,-1554.0003106311 -gdb_70417,OC12CC1CC2(O)C=O,2.34279,1.52186,1.42023,2.5592,68.64,-0.2463,-0.0312,0.215,1015.278,0.133274,-458.930774,-458.922032,-458.921088,-458.963916,33.136,-1665.5475654891,-1675.1710435131,-1684.653959521,-1549.948485018 -gdb_70418,CC12CC1CC21CCC1,2.7623,1.4119,1.23104,0.3094,89.37,-0.2382,0.087,0.3252,1161.9874,0.206327,-351.123278,-351.114658,-351.113714,-351.156097,34.601,-2195.3452565721,-2210.3784896851,-2223.419381723,-2040.198676394 -gdb_70419,CC12CC1CC21CCO1,2.76144,1.51167,1.29643,1.3216,82.26,-0.2345,0.0834,0.3179,1091.6456,0.182375,-387.051798,-387.04328,-387.042336,-387.084872,33.065,-2014.1576804031,-2027.4771864371,-2039.332086465,-1872.2860531201 -gdb_70420,CC12CC1CC21COC1,2.75742,1.43777,1.24495,1.9998,81.75,-0.2416,0.0743,0.3159,1112.9989,0.182498,-387.041814,-387.033316,-387.032372,-387.07506,32.811,-2007.8926305471,-2021.2246867611,-2033.079586789,-1866.1289348121 -gdb_70421,CC12CC1OC21CCC1,2.69765,1.53507,1.30001,1.6796,81.92,-0.2259,0.077,0.3029,1090.2956,0.181982,-387.045999,-387.037594,-387.03665,-387.078653,33.324,-2010.518755712,-2023.9091702631,-2035.764070291,-1868.383574649 -gdb_70422,CC12CC1OC21COC1,2.83932,1.48308,1.26793,2.5552,74.62,-0.2379,0.0732,0.3111,1066.6065,0.158133,-422.961924,-422.953655,-422.952711,-422.994818,31.544,-1821.4277036881,-1833.1257264661,-1843.7946344841,-1692.558062885 -gdb_70423,CC12CN1CC21CCC1,2.86896,1.40605,1.23229,1.6882,85.42,-0.223,0.0793,0.3023,1141.3851,0.19466,-367.162759,-367.154242,-367.153298,-367.195568,33.747,-2071.515768057,-2085.7244543441,-2098.172350377,-1922.740286756 -gdb_70424,CC12CN1CC21CCO1,2.87204,1.50226,1.29841,2.7782,78.42,-0.2268,0.0759,0.3027,1071.483,0.17071,-403.089978,-403.081601,-403.080657,-403.122938,32.199,-1889.511802679,-1902.030607229,-1913.292511252,-1753.946013337 -gdb_70425,CC12CN1CC21COC1,2.88186,1.42219,1.24132,0.9462,77.92,-0.234,0.0646,0.2985,1094.6242,0.170857,-403.080679,-403.072313,-403.071369,-403.113778,31.94,-1883.676596488,-1896.2023036371,-1907.46420766,-1748.1980308971 -gdb_70426,CC12NC1CC21CCC1,2.64931,1.51708,1.29029,1.6633,85.92,-0.2187,0.0766,0.2953,1110.2446,0.194846,-367.163469,-367.154971,-367.154027,-367.196176,33.913,-2071.961299447,-2086.181908405,-2098.629804438,-1923.121812228 -gdb_70427,CC12NC1CC21CCO1,2.79171,1.52356,1.30331,0.8774,78.84,-0.2233,0.0784,0.3017,1069.9071,0.17089,-403.091429,-403.083025,-403.082081,-403.124434,32.374,-1890.422318238,-1902.9241800451,-1914.186084068,-1754.884766801 -gdb_70428,CC12NC1CC21COC1,2.7761,1.46473,1.26052,2.8436,78.51,-0.2276,0.0736,0.3012,1086.0496,0.171012,-403.082112,-403.07373,-403.072786,-403.11523,32.114,-1884.575816885,-1897.0914838901,-1908.353387913,-1749.109173965 -gdb_70429,CC12OC1CC21CCC1,2.67433,1.52792,1.29288,1.8025,81.88,-0.2414,0.0799,0.3213,1091.3347,0.181965,-387.049689,-387.041229,-387.040285,-387.082439,33.303,-2012.8342639221,-2026.190165478,-2038.045065506,-1870.759323723 -gdb_70430,CC12OC1CC21CCO1,2.81435,1.52896,1.30388,0.7447,74.83,-0.2348,0.0755,0.3102,1052.9487,0.158008,-422.976361,-422.967995,-422.967051,-423.009426,31.743,-1830.4870511211,-1842.124205526,-1852.793113544,-1701.724714357 -gdb_70431,CC12OC1CC21COC1,2.80386,1.47433,1.2619,2.2158,74.55,-0.243,0.0746,0.3176,1067.5156,0.158099,-422.967478,-422.959138,-422.958193,-423.000616,31.504,-1824.9128886741,-1836.5663583131,-1847.234638822,-1696.196360067 -gdb_70432,OC12CC1CC21CCC1,2.84764,1.42016,1.24323,1.3382,82.17,-0.2285,0.0726,0.3011,1114.8136,0.182875,-387.047832,-387.03955,-387.038606,-387.080375,33.311,-2011.6689797091,-2025.1365778671,-2036.991477895,-1869.4641451471 -gdb_70433,OC12CC1CC21CCO1,2.88351,1.54061,1.32029,1.554,75.17,-0.2274,0.0686,0.2961,1037.9544,0.159242,-422.977558,-422.969557,-422.968613,-423.010131,31.435,-1831.2381793941,-1843.104374584,-1853.773282602,-1702.1671082021 -gdb_70434,OC12CC1CC21COC1,2.86009,1.44442,1.25567,2.18,74.69,-0.2402,0.0605,0.3007,1067.1886,0.159076,-422.965458,-422.957355,-422.956411,-422.998196,31.473,-1823.6453204941,-1835.447509766,-1846.116417784,-1694.6777882871 -gdb_70435,OC12CC1NC21COC1,2.89695,1.47667,1.26985,2.5502,71.18,-0.2176,0.056,0.2736,1040.0929,0.147339,-438.999946,-438.991944,-438.991,-439.03251,31.033,-1696.6826795421,-1707.65906697,-1717.734978983,-1573.9833347361 -gdb_70436,OC12CC1OC21CCC1,2.7811,1.55277,1.32119,1.2242,74.84,-0.2237,0.0582,0.282,1040.8872,0.158498,-422.968302,-422.960276,-422.959332,-423.00057,32.009,-1825.4299560901,-1837.280463555,-1847.949371573,-1696.167494653 -gdb_70437,OC12CC1OC21COC1,2.94286,1.48568,1.27891,1.9976,67.6,-0.2352,0.054,0.2892,1021.6454,0.134576,-458.88311,-458.875225,-458.874281,-458.915553,30.262,-1635.6379765131,-1645.79922975,-1655.282145758,-1519.600267251 -gdb_70438,CC12CC1CC2C1CC1,2.81961,1.20643,1.00439,0.2479,89.94,-0.2409,0.0884,0.3293,1307.8599,0.206146,-351.119124,-351.110202,-351.109258,-351.152701,35.126,-2192.738584186,-2207.5823095811,-2220.623201619,-2038.06765583 -gdb_70439,CC12CC1CC2C1CO1,3.01429,1.24365,1.14055,1.8013,82.18,-0.2397,0.0884,0.3281,1193.5524,0.182384,-387.041951,-387.033362,-387.032418,-387.075122,33.239,-2007.97859928,-2021.2535521751,-2033.108452203,-1866.1678403701 -gdb_70440,CC12CC1CC2N1CC1,2.60884,1.40829,1.2018,1.3197,85.95,-0.2202,0.0803,0.3005,1163.074,0.194399,-367.151002,-367.142261,-367.141317,-367.184384,34.156,-2064.1381447441,-2078.2062690151,-2090.654165048,-1915.7222261001 -gdb_70441,CC12CC1OC2C1CC1,2.60266,1.39016,1.19134,1.6917,81.48,-0.2276,0.0719,0.2994,1159.6122,0.181883,-387.034324,-387.025616,-387.024672,-387.067786,33.69,-2003.1925881371,-2016.3928674611,-2028.247767489,-1861.5644343461 -gdb_70442,CC12CC1OC2C1CN1,3.20978,1.24645,1.145,2.3314,78.4,-0.2382,0.0731,0.3113,1171.9581,0.171153,-403.077484,-403.069032,-403.068088,-403.110537,32.454,-1881.6717052331,-1894.143446608,-1905.405350631,-1746.1642742281 -gdb_70443,CC12CC1OC2C1CO1,3.09999,1.30021,1.20022,1.9366,75.2,-0.2331,0.0722,0.3054,1127.5987,0.158233,-422.958737,-422.950424,-422.94948,-422.991657,31.7,-1819.4278325051,-1831.098244887,-1841.767152905,-1690.574506936 -gdb_70444,CC12NC1CC2C1CO1,2.94963,1.21862,1.01411,3.172,79.35,-0.225,0.0731,0.2981,1236.952,0.170799,-403.082658,-403.0741,-403.073156,-403.116082,32.646,-1884.918436799,-1897.32366222,-1908.585566243,-1749.643811633 -gdb_70445,CC12NC1CC2N1CC1,2.60241,1.46993,1.2341,2.3917,82.72,-0.2091,0.0722,0.2813,1124.9799,0.183023,-383.191879,-383.18328,-383.182336,-383.225285,33.385,-1941.184658793,-1954.4527090891,-1966.307609117,-1799.161174332 -gdb_70446,CC12OC1CC2C1CC1,2.89044,1.24072,1.01802,1.7071,82.72,-0.2409,0.0878,0.3286,1257.1149,0.181815,-387.046896,-387.038147,-387.037203,-387.08044,33.746,-2011.0816312851,-2024.25618274,-2036.111082768,-1869.504933232 -gdb_70447,CC12OC1CC2C1CO1,2.98566,1.23114,1.0174,2.3824,75.42,-0.2469,0.0787,0.3256,1215.0044,0.157911,-422.968613,-422.960117,-422.959173,-423.002044,31.993,-1825.6251113891,-1837.1806896241,-1847.849597642,-1697.092442919 -gdb_70448,CC12OC1CC2N1CC1,2.62958,1.498,1.24721,1.6969,78.76,-0.2181,0.0789,0.297,1099.8708,0.170156,-403.078172,-403.069657,-403.068713,-403.11134,32.759,-1882.1034314251,-1894.535639733,-1905.797543756,-1746.668163955 -gdb_70449,OC12CC1CC2C1CC1,2.90892,1.2121,1.00895,1.3204,82.76,-0.2281,0.0755,0.3036,1260.8498,0.182563,-387.042671,-387.034083,-387.033139,-387.076055,33.861,-2008.43040576,-2021.705986164,-2033.560886192,-1866.7533062671 -gdb_70450,OC12CC1CC2C1CO1,3.08049,1.24769,1.14715,0.995,74.68,-0.2401,0.0776,0.3177,1143.9434,0.158778,-422.964955,-422.956635,-422.955691,-422.997881,32.111,-1823.329683467,-1834.995703286,-1845.664611304,-1694.4801229521 -gdb_70451,OC12CC1CC2N1CC1,2.68571,1.42363,1.21574,1.7123,78.69,-0.2176,0.0635,0.2811,1114.0179,0.170713,-403.074408,-403.065886,-403.064942,-403.107598,33.075,-1879.7414875491,-1892.169303294,-1903.431207317,-1744.320025277 -gdb_70452,OC12CC1OC2C1CC1,2.66503,1.41815,1.2137,1.2404,74.48,-0.2241,0.0603,0.2844,1104.7686,0.158514,-422.956244,-422.947977,-422.947033,-422.989221,32.302,-1817.8634525681,-1829.562730364,-1840.231638382,-1689.045895012 -gdb_70453,OC12CC1OC2C1CN1,3.27296,1.25288,1.15401,2.5585,71.16,-0.2331,0.0569,0.2901,1120.4746,0.147608,-438.998407,-438.990367,-438.989422,-439.031015,31.149,-1695.7169431911,-1706.669485277,-1716.744769781,-1573.0452087811 -gdb_70454,OC12CC1OC2C1CO1,3.16647,1.30806,1.21118,1.3482,67.82,-0.2326,0.0661,0.2987,1075.9194,0.134622,-458.880137,-458.872154,-458.87121,-458.91272,30.535,-1633.7723922561,-1643.872149611,-1653.355065619,-1517.822534254 -gdb_70455,CC12CC1CC2CC#C,3.38249,1.00142,0.89751,0.9849,88.59,-0.2426,0.0593,0.3019,1381.5452,0.18117,-349.899558,-349.890267,-349.889323,-349.933608,35.71,-2055.3015630061,-2068.1366320921,-2079.99153212,-1914.2984081791 -gdb_70456,CC12CC1CC2CC#N,3.38383,1.00291,0.89799,4.3476,83.48,-0.2608,0.0392,0.2999,1352.1484,0.170989,-366.008779,-365.999866,-365.998922,-366.042671,33.575,-1975.2345521511,-1987.4176393861,-1998.679543409,-1840.5096248691 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-gdb_70549,CC12CC1COC(=O)O2,2.73165,1.63861,1.22059,5.27,68.15,-0.2702,0.0368,0.307,1034.102,0.136201,-458.996979,-458.989196,-458.988252,-459.0293,29.826,-1707.0917988341,-1717.317057989,-1726.7999739971,-1590.977533474 -gdb_70550,CC12CC1NCC(=N)O2,2.62978,1.60466,1.21103,3.4912,77.33,-0.2256,0.0321,0.2576,1079.5002,0.160312,-419.19927,-419.191102,-419.190158,-419.231761,32.199,-1809.4893449631,-1821.2501186411,-1831.919026659,-1680.0066278671 -gdb_70551,CC12CC1NCC(=O)C2,2.54463,1.56132,1.16118,2.9285,78.78,-0.2205,-0.0093,0.2113,1112.3701,0.171765,-403.158497,-403.150191,-403.149246,-403.191179,32.923,-1932.50809185,-1945.0714495391,-1956.332726053,-1796.767855006 -gdb_70552,CC12CC1NCC(=O)N2,2.66112,1.52969,1.16556,4.0084,76.46,-0.2168,0.0354,0.2522,1100.5047,0.160956,-419.227931,-419.219733,-419.218789,-419.260398,32.404,-1827.4743804121,-1839.2163288201,-1849.8852368381,-1697.9766031001 -gdb_70553,CC12CC1NCC(=O)O2,2.64116,1.60736,1.20827,4.6355,72.31,-0.2313,0.0152,0.2465,1061.3113,0.148044,-439.100576,-439.092544,-439.0916,-439.132948,31.321,-1759.828910212,-1770.78647237,-1780.8623843831,-1637.009083678 -gdb_70554,CC12CC1OCC(=N)O2,2.64486,1.63753,1.21886,3.0917,73.52,-0.245,0.0197,0.2647,1057.9501,0.147693,-439.07252,-439.064507,-439.063563,-439.10502,31.149,-1742.2235177081,-1753.193002537,-1763.26891455,-1619.4840123261 -gdb_70555,CC12CC1OCC(=O)C2,2.56775,1.57475,1.16861,2.3236,74.93,-0.2284,-0.0177,0.2107,1092.7486,0.159015,-423.035732,-423.027546,-423.026602,-423.068373,31.999,-1867.7428879601,-1879.492993985,-1890.1619020031,-1738.71448738 -gdb_70556,CC12CC1OCC(=O)N2,2.68435,1.55239,1.17522,3.7624,72.69,-0.2309,0.0254,0.2563,1078.119,0.148269,-439.105685,-439.097623,-439.096679,-439.138108,31.424,-1763.0348536931,-1773.973590581,-1784.049502594,-1640.247030118 -gdb_70557,CC12CC1OCC(=O)O2,2.65663,1.63381,1.21539,3.7589,68.62,-0.2498,0.0046,0.2544,1040.2973,0.135417,-458.977877,-458.969998,-458.969054,-459.010193,30.29,-1695.1051219161,-1705.270140207,-1714.7530562151,-1578.9877190111 -gdb_70558,CC12CN1CCC(=O)C2,2.63684,1.46846,1.18597,1.7551,78.95,-0.2299,-0.0175,0.2124,1120.8891,0.171198,-403.154284,-403.14576,-403.144816,-403.187959,32.709,-1929.8643964331,-1942.2909571601,-1953.552861183,-1794.747276026 -gdb_70559,OC12CC1CCC(=O)C2,2.60311,1.45478,1.16463,1.9406,74.89,-0.2369,-0.0144,0.2226,1106.2499,0.159682,-423.044341,-423.036073,-423.035129,-423.07732,32.28,-1873.145112941,-1884.843763228,-1895.512671246,-1744.3288104031 -gdb_70560,OC12CC1CNC(=O)C2,2.69826,1.50641,1.14094,3.8731,71.54,-0.2306,0.0343,0.2648,1085.3725,0.148906,-439.110129,-439.102072,-439.101128,-439.142617,31.682,-1765.823503689,-1776.765378122,-1786.841290135,-1643.0764681991 -gdb_70561,OC12CC1COC(=N)C2,2.81331,1.49771,1.17197,2.2326,73.07,-0.253,0.0275,0.2805,1070.9944,0.148545,-439.086986,-439.079027,-439.078083,-439.119274,31.351,-1751.3010629021,-1762.304433217,-1772.38034523,-1628.4285256121 -gdb_70562,OC12CC1COC(=O)C2,2.83452,1.48863,1.16317,3.472,68.04,-0.2612,0.0111,0.2723,1056.1192,0.136246,-458.988351,-458.980506,-458.979562,-459.020594,30.489,-1701.6776511821,-1711.864004779,-1721.346920787,-1585.51444012 -gdb_70563,OC12CC1NCC(=O)C2,2.6373,1.55513,1.16793,3.0452,71.9,-0.2217,-0.0102,0.2115,1069.4716,0.147946,-439.081733,-439.073713,-439.072769,-439.114119,31.835,-1748.004758125,-1758.969850391,-1769.045762404,-1625.193716717 -gdb_70564,OC12CC1OCC(=O)C2,2.6607,1.56875,1.17468,2.7769,68.1,-0.2298,-0.0189,0.2109,1049.6965,0.135176,-458.958367,-458.950463,-458.949519,-458.990733,30.904,-1682.8624213261,-1693.011751892,-1702.4946679,-1566.776393871 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-gdb_70569,CC12CC1OCC1CC21,2.49496,1.72643,1.40799,1.424,81.38,-0.2338,0.0883,0.3221,1037.1913,0.184225,-387.06901,-387.061242,-387.060297,-387.100592,32.231,-2024.958365311,-2038.748503095,-2050.602775614,-1882.1504946001 -gdb_70570,CC12CC1OCC1CN21,2.43733,1.9018,1.34867,1.287,78.12,-0.2178,0.084,0.3017,1018.2121,0.172055,-403.097571,-403.089874,-403.08893,-403.129092,31.677,-1894.2764785161,-1907.221989186,-1918.483893209,-1757.807703723 -gdb_70571,CC12CC1OCC1NC21,2.52533,1.74889,1.41197,2.7022,78.3,-0.2319,0.0732,0.3051,1016.8717,0.172639,-403.110759,-403.103049,-403.102105,-403.142379,31.473,-1902.552067208,-1915.489420261,-1926.751324284,-1766.145415806 -gdb_70572,CC12CC1OCC1OC21,2.56491,1.7626,1.42306,2.508,74.41,-0.2487,0.0891,0.3378,995.8881,0.159799,-422.995216,-422.98755,-422.986606,-423.026878,30.744,-1842.3187333161,-1854.395144021,-1865.064052039,-1712.676001425 -gdb_70573,CC12CN1CCC1NC21,2.44885,1.80569,1.31564,1.9336,81.81,-0.2176,0.0691,0.2867,1053.3308,0.185132,-383.23004,-383.222212,-383.221268,-383.261753,32.211,-1965.131029742,-1978.8828894771,-1990.737789505,-1822.045172544 -gdb_70574,CC12CN1CCC1OC21,2.48886,1.80766,1.33053,1.1566,77.9,-0.2263,0.0711,0.2974,1032.0051,0.172301,-403.114616,-403.106845,-403.1059,-403.146364,31.482,-1904.9723694211,-1917.8714444251,-1929.132720939,-1768.646039171 -gdb_70575,CC12NC1CCC1NC21,2.50666,1.69322,1.36644,2.4269,81.67,-0.2238,0.0719,0.2957,1052.7749,0.185574,-383.236384,-383.228596,-383.227652,-383.268057,32.134,-1969.111946838,-1982.888906933,-1994.743806961,-1826.00098928 -gdb_70576,CC12NC1CCC1OC21,2.54856,1.70757,1.37928,3.1417,77.79,-0.2355,0.0745,0.31,1030.9162,0.172741,-403.121627,-403.113888,-403.112944,-403.153339,31.388,-1909.37183502,-1922.290990312,-1933.552894335,-1773.0229144461 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-gdb_70597,CC12CC1CCC2(C)C,1.97599,1.77387,1.38314,0.16,91.15,-0.2525,0.078,0.3305,1140.1837,0.229506,-352.374194,-352.364836,-352.363892,-352.407038,38.286,-2352.454684902,-2368.8019218611,-2383.028805909,-2183.9528306771 -gdb_70598,CC12CC1CCC2(C)O,2.0281,1.82033,1.40218,1.2273,84.46,-0.2553,0.069,0.3243,1091.9732,0.205461,-388.305031,-388.295738,-388.294794,-388.337944,37.397,-2172.7210470861,-2187.3313391331,-2200.372231171,-2017.3774290821 -gdb_70599,CC12CC1COC2(C)C,2.03388,1.83346,1.43744,1.4586,84.47,-0.2432,0.0803,0.3236,1084.8448,0.205023,-388.301898,-388.292648,-388.291704,-388.334746,37.006,-2170.755061389,-2185.3923363231,-2198.433228361,-2015.3706553001 -gdb_70600,CC12CC1OCC2(C)C,2.01439,1.80622,1.41123,1.4711,83.79,-0.2231,0.0751,0.2983,1093.9071,0.205236,-388.289762,-388.280529,-388.279585,-388.322649,36.916,-2163.139612165,-2177.7875547521,-2190.82844679,-2007.7796789271 -gdb_70601,CC12CC1OCC2(C)O,2.06612,1.83448,1.41815,2.6267,76.99,-0.2242,0.0611,0.2853,1051.2935,0.181244,-424.218451,-424.209349,-424.208405,-424.251301,35.947,-1982.0580850171,-1995.010498286,-2006.8653983141,-1839.789872046 -gdb_70602,CC12CN1CCC2(C)C,2.04617,1.77423,1.41035,1.451,87.5,-0.2234,0.0739,0.2974,1110.9155,0.217628,-368.412341,-368.403083,-368.402138,-368.445157,37.515,-2227.788099381,-2243.308906987,-2256.942167521,-2065.646048871 -gdb_70603,CC12CN1CCC2(C)O,2.09964,1.81897,1.42963,2.6651,80.87,-0.2255,0.063,0.2884,1063.4097,0.193542,-404.342351,-404.333145,-404.332201,-404.375272,36.634,-2047.535511622,-2061.3112166991,-2073.759112732,-1898.574287657 -gdb_70604,CC12NC1CCC2(C)O,2.04922,1.85119,1.41334,0.4273,81.11,-0.2285,0.0721,0.3006,1068.2883,0.193943,-404.350715,-404.341485,-404.340541,-404.383644,36.714,-2052.783996898,-2066.544641759,-2078.992537792,-1903.827793005 -gdb_70605,CC12NC1COC2(C)C,2.04956,1.85967,1.44092,2.8165,81.4,-0.2318,0.0705,0.3023,1065.3137,0.193512,-404.343501,-404.334341,-404.333397,-404.376371,36.24,-2048.257146972,-2062.061717463,-2074.509613496,-1899.263920048 -gdb_70606,CC12OC1CCC2(C)C,2.01573,1.82587,1.39617,1.739,83.96,-0.2496,0.0783,0.3279,1098.1036,0.204957,-388.307175,-388.297848,-388.296904,-388.340211,37.054,-2174.066426382,-2188.655383123,-2201.696275161,-2018.799991985 -gdb_70607,CC12OC1CCC2(C)O,2.06688,1.87031,1.41499,1.6868,77.23,-0.2508,0.0683,0.3191,1050.6928,0.181023,-424.236621,-424.227403,-424.226459,-424.269665,36.09,-1993.4599235471,-2006.339545772,-2018.1944458,-1851.313447322 -gdb_70608,CC12OC1COC2(C)C,2.06365,1.88551,1.44441,2.2976,77.5,-0.2486,0.0793,0.3279,1046.7882,0.180447,-424.229762,-424.220575,-424.219631,-424.262788,35.697,-1989.1558393161,-2002.0549143201,-2013.909814348,-1846.9980679291 -gdb_70609,CC12CC1CCC21CC1,2.27076,1.79529,1.28257,0.18,88.77,-0.2376,0.0871,0.3247,1107.9763,0.207345,-351.151597,-351.143225,-351.142281,-351.183859,34.577,-2213.115683943,-2228.3045392881,-2241.345431326,-2057.619581252 -gdb_70610,CC12CC1CCC21CO1,2.33711,1.84061,1.29631,1.5932,81.59,-0.2527,0.0881,0.3408,1061.9251,0.183222,-387.07995,-387.07172,-387.070776,-387.112273,33.053,-2031.8233137711,-2045.3235423971,-2057.178442425,-1889.4804272291 -gdb_70611,CC12CC1COC21CC1,2.33999,1.86542,1.32909,1.5054,82.21,-0.2262,0.0851,0.3113,1052.4557,0.182981,-387.07409,-387.065915,-387.064971,-387.106229,33.186,-2028.1461110311,-2041.6808526521,-2053.53575268,-1885.687762833 -gdb_70612,CC12CC1OCC21CC1,2.32332,1.82014,1.3005,1.4481,81.44,-0.2221,0.0824,0.3045,1064.0635,0.183108,-387.065665,-387.057464,-387.056519,-387.097882,33.154,-2022.8593477061,-2036.377774093,-2048.232046612,-1880.4499452101 -gdb_70613,CC12CC1OCC21CN1,2.35905,1.84189,1.30699,2.5025,77.88,-0.2278,0.0695,0.2973,1039.1354,0.171719,-403.107867,-403.099742,-403.098798,-403.140119,32.337,-1900.7373111801,-1913.414247998,-1924.676152021,-1764.7272454661 -gdb_70614,CC12CC1OCC21CO1,2.39801,1.86281,1.31179,2.1016,74.29,-0.2299,0.0797,0.3096,1019.0063,0.158896,-422.992224,-422.984161,-422.983216,-423.024483,31.65,-1840.4412263881,-1852.26851602,-1862.9367965291,-1711.17311737 -gdb_70615,CC12CN1CCC21CC1,2.36279,1.79712,1.30441,1.3664,85.13,-0.2219,0.0862,0.3081,1078.6804,0.195566,-367.189809,-367.181556,-367.180612,-367.222012,33.753,-2088.489886507,-2102.8642351701,-2115.312131203,-1939.334134752 -gdb_70616,CC12CN1CCC21CN1,2.39676,1.82133,1.31286,1.5936,81.62,-0.2274,0.0749,0.3023,1053.0081,0.184441,-383.232246,-383.224154,-383.22321,-383.264346,32.802,-1966.515314596,-1980.1015119551,-1991.956411983,-1823.672303381 -gdb_70617,CC12CN1CCC21CO1,2.43291,1.8409,1.31894,2.2763,78.05,-0.2323,0.081,0.3134,1033.0178,0.171441,-403.116888,-403.108796,-403.107852,-403.149106,32.21,-1906.3980698691,-1919.095714484,-1930.357618507,-1770.3666688491 -gdb_70618,CC12NC1CCC21CN1,2.33667,1.84524,1.29265,2.3438,81.91,-0.2318,0.0647,0.2964,1061.1098,0.184695,-383.237876,-383.229721,-383.228777,-383.270124,32.932,-1970.0481902661,-1983.594854558,-1995.449754586,-1827.298050383 -gdb_70619,CC12NC1CCC21CO1,2.37135,1.86746,1.30057,1.2732,78.21,-0.2323,0.0756,0.3079,1039.9068,0.171824,-403.123555,-403.115454,-403.11451,-403.155771,32.286,-1910.581672372,-1923.2736694061,-1934.535573429,-1774.5490163341 -gdb_70620,CC12NC1COC21CC1,2.36909,1.88621,1.32436,2.8428,79.04,-0.2224,0.0699,0.2924,1035.1493,0.171376,-403.113737,-403.105633,-403.104689,-403.145934,32.467,-1904.42078901,-1917.1109035171,-1928.37280754,-1768.376210301 -gdb_70621,CC12OC1CCC21CC1,2.33503,1.84037,1.28669,1.7727,81.54,-0.2502,0.086,0.3362,1067.7601,0.182979,-387.083389,-387.075124,-387.07418,-387.115724,33.227,-2033.9813172221,-2047.459583033,-2059.314483061,-1891.645960788 -gdb_70622,CC12OC1CCC21CN1,2.362,1.86417,1.2934,1.3166,78.07,-0.2424,0.0701,0.3125,1043.3034,0.171799,-403.124855,-403.116731,-403.115787,-403.157149,32.303,-1911.3974340721,-1924.0749983991,-1935.336902422,-1775.413723736 -gdb_70623,CC12OC1CCC21CO1,2.39406,1.8843,1.30084,0.3524,74.37,-0.2518,0.0798,0.3316,1022.8796,0.158911,-423.009405,-423.001329,-423.000385,-423.041698,31.651,-1851.2224585171,-1863.0415905321,-1873.71049855,-1721.9756848051 -gdb_70624,CC12OC1COC21CC1,2.39215,1.91011,1.32466,2.3081,75.17,-0.2331,0.0821,0.3151,1017.1151,0.158547,-422.999995,-422.991941,-422.990997,-423.03221,31.799,-1845.3175988271,-1857.15053604,-1867.819444058,-1716.021879413 -gdb_70625,OC12CC1CCC21CC1,2.33198,1.81932,1.30053,1.437,81.75,-0.2347,0.0751,0.3098,1059.7428,0.183813,-387.076907,-387.068862,-387.067918,-387.108859,33.317,-2029.9138038841,-2043.5301216751,-2055.385021703,-1887.338111503 -gdb_70626,OC12CC1CCC21CN1,2.36472,1.84257,1.31133,1.341,78.1,-0.2344,0.0613,0.2957,1034.0124,0.172599,-403.11993,-403.111972,-403.111028,-403.151887,32.457,-1908.3069522471,-1921.0886830681,-1932.350587091,-1772.1117713781 -gdb_70627,OC12CC1CCC21CO1,2.42771,1.87513,1.32151,1.6552,74.58,-0.2346,0.0835,0.3181,1009.0111,0.160021,-423.006278,-422.998571,-422.997627,-423.037986,31.473,-1849.2602378741,-1861.3109207101,-1871.979828728,-1719.646371397 -gdb_70628,OC12CC1COC21CC1,2.39943,1.88708,1.34492,1.5518,75.3,-0.2303,0.0699,0.3003,1006.0992,0.159286,-422.997213,-422.989329,-422.988384,-423.029098,32.009,-1843.571868789,-1855.511482532,-1866.179763041,-1714.069071405 -gdb_70629,OC12CC1OCC21CC1,2.38396,1.84492,1.31718,1.071,74.48,-0.2199,0.0693,0.2892,1016.4565,0.159384,-422.989538,-422.98161,-422.980666,-423.021542,31.985,-1838.755737214,-1850.6677405611,-1861.336648579,-1709.327613401 -gdb_70630,OC12CC1OCC21CN1,2.42237,1.86619,1.32765,1.2043,70.88,-0.2302,0.0546,0.2848,991.0263,0.148257,-439.031819,-439.024027,-439.023083,-439.063767,31.038,-1716.6832738991,-1727.791438217,-1737.86735023,-1593.597383549 -gdb_70631,OC12CC1OCC21CO1,2.49483,1.90057,1.33424,1.7319,67.34,-0.2247,0.0743,0.2989,966.5824,0.135433,-458.916644,-458.909042,-458.908098,-458.948382,30.216,-1656.6808633191,-1667.019701603,-1676.502617611,-1540.200760212 -gdb_70632,CC12CC1CCC2C#C,2.36699,1.53923,1.14566,0.7656,87.77,-0.251,0.0572,0.3082,1160.0527,0.182821,-349.932539,-349.923808,-349.922864,-349.965396,34.766,-2075.9974373351,-2089.1839114611,-2101.038811489,-1934.2456642711 -gdb_70633,CC12CC1CCC2C#N,2.36205,1.55572,1.15338,4.2054,82.44,-0.2776,0.0384,0.3159,1132.6208,0.172679,-366.041796,-366.033435,-366.032491,-366.07449,32.62,-1995.953016804,-2008.4824890071,-2019.74439303,-1860.4763337401 -gdb_70634,CC12CC1CNC2C#N,2.41076,1.58587,1.17523,4.5259,79.37,-0.2444,0.0291,0.2735,1101.9012,0.160955,-382.078253,-382.06996,-382.069015,-382.110898,32.071,-1870.2259410731,-1881.908903635,-1892.577184144,-1741.0958840351 -gdb_70635,CC12CC1COC2C#C,2.40823,1.6065,1.1914,1.8384,80.95,-0.2558,0.0369,0.2927,1101.8534,0.158463,-385.850147,-385.841599,-385.840655,-385.882969,33.206,-1887.962482958,-1899.486058234,-1910.154966252,-1759.3036851791 -gdb_70636,CC12CC1COC2C#N,2.39897,1.62513,1.2022,4.8621,75.67,-0.2783,0.0163,0.2946,1074.6473,0.14817,-401.956776,-401.948562,-401.947618,-401.989465,31.177,-1806.2689687751,-1817.112951804,-1827.188863817,-1683.9040862661 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-gdb_70653,OC12CC1CCC2C#C,2.4405,1.5485,1.15853,0.831,80.5,-0.2508,0.0492,0.3,1112.7269,0.159138,-385.856319,-385.847884,-385.846939,-385.888936,33.604,-1891.835468506,-1903.429952299,-1914.098232808,-1763.048031382 -gdb_70654,OC12CC1CCC2C#N,2.43174,1.56413,1.16519,3.2565,75.26,-0.2735,0.0309,0.3044,1086.3504,0.148916,-401.965077,-401.957015,-401.956071,-401.997508,31.478,-1811.4779209841,-1822.4172853811,-1832.493197394,-1688.951141153 -gdb_70655,OC12CC1CNC2C#N,2.4785,1.59459,1.18805,3.4346,72.18,-0.2486,0.0214,0.2699,1055.8534,0.137311,-418.000611,-417.992653,-417.991709,-418.032929,30.875,-1685.171654446,-1695.287099526,-1704.770015534,-1568.951340065 -gdb_70656,OC12CC1COC2C#C,2.4777,1.61316,1.20306,1.2934,73.75,-0.2558,0.0284,0.2842,1056.2428,0.134869,-421.771966,-421.763752,-421.762808,-421.804469,32,-1702.5699689801,-1712.5253992651,-1722.008315273,-1586.82593393 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-gdb_70709,NC12CC1OCOC2=N,2.29224,1.99271,1.28305,1.3912,69.37,-0.2513,0.0087,0.26,988.6017,0.13789,-455.129637,-455.121844,-455.1209,-455.161836,30.265,-1629.460777917,-1639.679134473,-1649.162050481,-1512.909766293 -gdb_70710,NC12CC1OCOC2=O,2.33021,1.98251,1.30306,3.0115,64.5,-0.2393,-0.0065,0.2329,966.3393,0.125239,-475.025797,-475.018002,-475.017058,-475.058122,29.58,-1576.5711818521,-1585.899730646,-1594.789650649,-1466.836800495 -gdb_70711,OC12CC1CCCC2=O,2.25005,1.84952,1.21981,3.079,75.8,-0.2409,-0.0195,0.2214,1056.3525,0.160459,-423.052323,-423.044389,-423.043444,-423.084479,31.731,-1878.1538897791,-1890.0621280721,-1900.730408581,-1748.8211473341 -gdb_70712,OC12CC1CCNC2=O,2.36618,1.88318,1.23198,4.1605,72.15,-0.2362,0.0218,0.258,1023.5862,0.149827,-439.121718,-439.113976,-439.113032,-439.15358,31.055,-1773.0957054901,-1784.235245258,-1794.311157271,-1649.955849366 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-gdb_70717,OC12CC1NCCC2=O,2.29063,1.8854,1.23867,2.8167,72.68,-0.2216,-0.0221,0.1995,1024.855,0.148469,-439.087468,-439.079495,-439.078551,-439.119722,31.555,-1751.60352224,-1762.5981074291,-1772.674019442,-1628.7096496441 -gdb_70718,OC12CC1OCCC2=O,2.32495,1.91217,1.24738,1.934,69.22,-0.2475,-0.0295,0.218,1001.0361,0.135768,-458.966782,-458.958997,-458.958053,-458.998906,30.492,-1688.1429095611,-1698.3669136981,-1707.8498297061,-1571.905024928 -gdb_70719,OC12CC1OCOC2=N,2.34765,2.00234,1.29285,1.3329,66.09,-0.2507,0.001,0.2516,964.5424,0.124875,-475.008663,-475.001085,-475.00014,-475.040617,29.537,-1565.8194426461,-1575.284160893,-1584.173453387,-1455.85225545 -gdb_70720,OC12CC1OCOC2=O,2.35032,2.00678,1.30428,2.1171,61.06,-0.2645,-0.0142,0.2504,945.3591,0.112616,-494.907511,-494.90002,-494.899075,-494.939443,28.659,-1514.6165907731,-1523.247349559,-1531.543646048,-1411.373162512 -gdb_70721,CC12CC1CCCC=C2,2.49699,1.51235,1.11369,0.3904,92.15,-0.2235,0.0274,0.2509,1204.4002,0.208074,-351.161906,-351.153371,-351.152427,-351.194608,34.54,-2219.584674224,-2234.6712456021,-2247.71213764,-2064.3646754931 -gdb_70722,CC12CC1CCOC=N2,2.57773,1.59007,1.23143,2.1328,80.63,-0.2227,0.0295,0.2522,1090.837,0.172383,-403.145852,-403.137681,-403.136736,-403.178335,32.158,-1924.5732405451,-1937.2213119491,-1948.482588463,-1788.7081294101 -gdb_70723,CC12CC1COCC=C2,2.68984,1.54792,1.15326,1.0894,85.31,-0.2272,0.0201,0.2473,1137.1339,0.183738,-387.081063,-387.072743,-387.071799,-387.113703,33.013,-2032.521731288,-2045.9654841041,-2057.820384132,-1890.377765099 -gdb_70724,CC12CC1OCCC=C2,2.53717,1.56863,1.20803,1.1015,85.29,-0.2243,0.0255,0.2497,1126.0294,0.183568,-387.081717,-387.073399,-387.072455,-387.114118,33.201,-2032.9321221741,-2046.3771300081,-2058.232030036,-1890.6381813341 -gdb_70725,CC12CC1OCOC=N2,2.77186,1.66296,1.22943,1.4292,73.41,-0.2298,0.0136,0.2434,1039.8396,0.14841,-439.066347,-439.05847,-439.057526,-439.098636,30.619,-1738.3499046511,-1749.404730704,-1759.4806427171,-1615.47799487 -gdb_70726,CC12NC1CCCC=C2,2.4486,1.59369,1.23507,1.5805,86.98,-0.2319,0.0171,0.249,1126.8543,0.196585,-367.204248,-367.195916,-367.194972,-367.236472,33.841,-2097.550488958,-2111.8752644101,-2124.323160443,-1948.407914892 -gdb_70727,CC12NC1COCC=C2,2.70265,1.56984,1.15048,2.4923,81.81,-0.2384,0.0117,0.2502,1120.3851,0.172272,-403.120186,-403.111996,-403.111052,-403.152825,32.166,-1908.467594551,-1921.103743284,-1932.365647307,-1772.70037482 -gdb_70728,CC12OC1CCCC=C2,2.49819,1.5882,1.22765,2.0276,82.92,-0.2472,0.0078,0.255,1113.2416,0.183612,-387.089464,-387.081122,-387.080178,-387.121818,33.286,-2037.7934343971,-2051.223382015,-2063.078282043,-1895.470000634 -gdb_70729,CC12OC1COCC=C2,2.6368,1.60166,1.25017,1.7454,75.82,-0.2466,-0.0097,0.2369,1060.1547,0.159562,-423.00122,-422.993083,-422.992139,-423.033488,31.739,-1846.086297352,-1857.8671513181,-1868.536059336,-1716.823835915 -gdb_70730,OC12CC1CCCC=C2,2.53499,1.53133,1.12342,1.2337,84.62,-0.2269,0.0221,0.2489,1152.0197,0.1841,-387.086052,-387.077728,-387.076784,-387.118589,33.56,-2035.652373689,-2049.093616469,-2060.948516497,-1893.443774073 -gdb_70731,OC12CC1COCC=C2,2.73183,1.56901,1.1659,0.7945,77.76,-0.23,0.016,0.246,1083.4278,0.159894,-423.004828,-422.996793,-422.995849,-423.037152,31.945,-1848.350349824,-1860.195209708,-1870.864117726,-1719.1230288911 -gdb_70732,OC12CC1OCCC=C2,2.58102,1.59138,1.21578,1.3455,77.95,-0.2276,0.0173,0.2449,1077.2639,0.159647,-423.004552,-422.996459,-422.995515,-423.036771,32.187,-1848.17715734,-1859.9856217021,-1870.65452972,-1718.883947962 -gdb_70733,CC12CC1CCCCC2,2.29672,1.50077,1.12632,0.1699,92.05,-0.2504,0.0846,0.335,1234.8047,0.231655,-352.371491,-352.362717,-352.361773,-352.404106,36.088,-2350.758528075,-2367.4722302901,-2381.699114338,-2182.1129742891 -gdb_70734,CC12CC1CCCCO2,2.39962,1.58051,1.17511,1.2037,85.48,-0.2343,0.0838,0.318,1167.2926,0.207425,-388.292869,-388.284318,-388.283374,-388.32534,34.714,-2165.0892826281,-2180.1651863531,-2193.206078391,-2009.4683056461 -gdb_70735,CC12CC1CCCOC2,2.35514,1.57765,1.17608,1.1657,85.33,-0.2424,0.0851,0.3274,1165.8597,0.207878,-388.290201,-388.281738,-388.280794,-388.322577,34.396,-2163.4150886161,-2178.5462131331,-2191.587105171,-2007.7344982791 -gdb_70736,CC12CC1CCOCC2,2.41903,1.51652,1.15,1.1848,85.32,-0.2344,0.0859,0.3203,1177.1487,0.207611,-388.288964,-388.280431,-388.279486,-388.321449,34.559,-2162.6388599831,-2177.7260588701,-2190.766323399,-2007.026668127 -gdb_70737,CC12CC1CCOCO2,2.52428,1.60227,1.20392,2.007,78.27,-0.2402,0.0825,0.3228,1109.698,0.183792,-424.217533,-424.209307,-424.208363,-424.249789,32.939,-1981.4820317551,-1994.9841429081,-2006.8390429361,-1838.8410784381 -gdb_70738,CC12CC1COCCC2,2.41964,1.52508,1.15661,1.2347,85.16,-0.2418,0.0852,0.327,1175.2605,0.207864,-388.289225,-388.280761,-388.279817,-388.321627,34.387,-2162.802639832,-2177.9331368401,-2190.974028878,-2007.138364729 -gdb_70739,CC12CC1COCCO2,2.53158,1.60451,1.20692,0.5677,78.55,-0.234,0.0842,0.3182,1108.727,0.183622,-424.20979,-424.20156,-424.200616,-424.242026,33.014,-1976.6232295681,-1990.122830685,-2001.9777307131,-1833.9697260711 -gdb_70740,CC12CC1COCOC2,2.4838,1.6036,1.20946,1.8294,77.95,-0.2525,0.0837,0.3362,1107.5442,0.184414,-424.214646,-424.20655,-424.205606,-424.246786,32.495,-1979.6704132721,-1993.2541005951,-2005.109000623,-1836.956668911 -gdb_70741,CC12CC1OCCCC2,2.37688,1.57378,1.17583,1.2616,85.42,-0.2306,0.0862,0.3169,1166.7734,0.207408,-388.291153,-388.282614,-388.28167,-388.323594,34.643,-2164.0124771841,-2179.0959110171,-2192.136803055,-2008.3726749321 -gdb_70742,CC12CC1OCCCO2,2.46162,1.6617,1.22472,1.8189,78.91,-0.2344,0.0834,0.3178,1102.2743,0.183043,-424.209408,-424.201104,-424.20016,-424.241667,33.282,-1976.3835211301,-1989.836686581,-2001.691586609,-1833.74445034 -gdb_70743,CC12CC1OCCOC2,2.43369,1.65051,1.22534,0.3761,78.62,-0.2331,0.0905,0.3236,1101.237,0.1836,-424.208498,-424.200253,-424.199309,-424.240741,32.966,-1975.8124879401,-1989.302676422,-2001.1575764501,-1833.163377006 -gdb_70744,CC12CC1OCOCC2,2.50535,1.59356,1.20018,2.0019,78.11,-0.2382,0.0861,0.3242,1110.2529,0.183777,-424.215278,-424.207051,-424.206107,-424.247547,32.872,-1980.0669989601,-1993.568482604,-2005.423382632,-1837.43420326 -gdb_70745,CC12CCCCCC1O2,2.38208,1.50852,1.12165,1.968,84.42,-0.2512,0.0798,0.331,1197.9797,0.207423,-388.301767,-388.293155,-388.292211,-388.334374,34.69,-2170.67285771,-2185.7104833861,-2198.751375424,-2015.1372219521 -gdb_70746,CC12CCCOCC1N2,2.46661,1.52857,1.15457,1.7899,81.22,-0.2335,0.0788,0.3123,1154.2179,0.196341,-404.33121,-404.322831,-404.321887,-404.363618,33.652,-2040.5444338531,-2054.8390888731,-2067.286984906,-1891.261297771 -gdb_70747,CC12CCCOCC1O2,2.51316,1.52879,1.14966,1.541,77.56,-0.2472,0.079,0.3262,1140.7888,0.183498,-424.217163,-424.208832,-424.207888,-424.249611,33.051,-1981.2498534251,-1994.686076133,-2006.5409761611,-1838.7293818361 -gdb_70748,CC12CCOCCC1O2,2.51503,1.52072,1.14233,1.763,77.83,-0.2421,0.0829,0.3249,1142.7011,0.183332,-424.218312,-424.209945,-424.209001,-424.2508,33.153,-1981.9708612661,-1995.38449365,-2007.239393678,-1839.4754900371 -gdb_70749,CC12CN1CCCOC2,2.38214,1.64941,1.22619,1.4112,82.31,-0.2237,0.0845,0.3082,1119.2735,0.195902,-404.326715,-404.318409,-404.317464,-404.358936,33.564,-2037.723780898,-2052.064244075,-2064.511512599,-1888.3233006331 -gdb_70750,CC12CN1CCOCC2,2.45464,1.58036,1.19757,0.9945,82.23,-0.2202,0.0893,0.3095,1130.9348,0.195709,-404.325817,-404.317456,-404.316512,-404.358107,33.714,-2037.160277816,-2051.4662279981,-2063.914124031,-1887.8030956721 -gdb_70751,CC12COCCCC1N2,2.39837,1.58044,1.17215,1.7948,81.38,-0.2326,0.0788,0.3114,1145.7508,0.196344,-404.33216,-404.323768,-404.322824,-404.36457,33.673,-2041.1405674031,-2055.427064806,-2067.874960839,-1891.858686339 -gdb_70752,CC12COCCCC1O2,2.44832,1.57556,1.16355,1.4458,77.73,-0.2467,0.0798,0.3265,1134.1682,0.183465,-424.218009,-424.209657,-424.208713,-424.250475,33.09,-1981.7807260391,-1995.203771058,-2007.058671086,-1839.271549612 -gdb_70753,CC12COCOCC1N2,2.5355,1.60195,1.20238,1.5264,74.07,-0.2442,0.075,0.3192,1089.383,0.172812,-440.254942,-440.246926,-440.245981,-440.287101,31.777,-1856.3523445921,-1869.097052382,-1880.358328896,-1720.027896869 -gdb_70754,CC12COCOCC1O2,2.59052,1.59615,1.19259,0.2151,70.45,-0.2628,0.069,0.3318,1078.35,0.16001,-460.140154,-460.132195,-460.131251,-460.172336,31.164,-1796.5927799951,-1808.4847030541,-1819.1536110721,-1667.020329112 -gdb_70755,OC12CC1CCCCC2,2.3323,1.53643,1.14582,1.1564,85.11,-0.2438,0.0807,0.3245,1179.7246,0.207897,-388.29781,-388.289325,-388.288381,-388.330167,34.945,-2168.1898045971,-2183.3071239161,-2196.348015954,-2012.497291589 -gdb_70756,OC12CC1CCCOC2,2.41132,1.60022,1.18223,1.8831,78.06,-0.2415,0.082,0.3235,1116.7135,0.184307,-424.215665,-424.207549,-424.206604,-424.247761,33.114,-1980.3098449431,-1993.880982086,-2005.735254605,-1837.5684901861 -gdb_70757,OC12CC1CCOCC2,2.45837,1.55027,1.16993,1.4711,78.4,-0.2352,0.0793,0.3144,1122.744,0.183918,-424.214737,-424.206507,-424.205563,-424.246955,33.387,-1979.7275165911,-1993.227117708,-2005.082017736,-1837.062717932 -gdb_70758,OC12CC1COCCC2,2.46055,1.55839,1.17499,2.4072,78.22,-0.2412,0.0768,0.318,1121.3927,0.184094,-424.214449,-424.206284,-424.20534,-424.246579,33.24,-1979.5467939991,-1993.087183201,-2004.942083229,-1836.8267745481 -gdb_70759,OC12CC1COCOC2,2.54544,1.62287,1.21595,1.4686,70.73,-0.2525,0.0818,0.3344,1058.8333,0.160833,-460.139846,-460.132107,-460.131162,-460.171678,31.218,-1796.3995072231,-1808.429482262,-1819.097762771,-1666.60742819 -gdb_70760,OC12CC1OCCCC2,2.41136,1.60933,1.19464,1.4104,78.44,-0.2315,0.0784,0.3099,1113.6173,0.183696,-424.216286,-424.208038,-424.207093,-424.248479,33.49,-1980.6995280321,-1994.187833987,-2006.042106506,-1838.019041648 -gdb_70761,OC12CC1OCCOC2,2.49407,1.6683,1.22738,1.2555,71.31,-0.2339,0.0816,0.3155,1054.7578,0.159978,-460.1326,-460.124694,-460.123749,-460.164569,31.708,-1791.8525770091,-1803.777758045,-1814.446038554,-1662.146466709 -gdb_70762,OC12CC1OCOCC2,2.54547,1.62654,1.21888,2.0652,71.19,-0.2389,0.0742,0.3131,1057.8946,0.160071,-460.139971,-460.132042,-460.131098,-460.171982,31.714,-1796.4779458481,-1808.3886941771,-1819.0576021951,-1666.798190926 -gdb_70763,CC12CC3(C#C)C1CC23,3.84517,1.30983,1.11969,0.9008,88.26,-0.2474,0.0435,0.291,1132.293,0.158027,-348.657111,-348.648964,-348.64802,-348.689256,32.686,-1903.506508397,-1915.2823422911,-1925.951250309,-1774.6789106971 -gdb_70764,CC12CC3(C#C)C1CN23,4.01518,1.3382,1.15375,1.7735,84.67,-0.2315,0.0245,0.256,1094.3851,0.146254,-364.689102,-364.681069,-364.680125,-364.721143,31.958,-1774.9769774721,-1785.9351671391,-1796.011079152,-1652.4614928031 -gdb_70765,CC12CC3(C#C)C1OC23,3.96757,1.30926,1.11462,1.9063,80.71,-0.2361,0.0324,0.2686,1104.3587,0.133697,-384.568951,-384.560981,-384.560036,-384.601029,31.444,-1711.8520821081,-1721.9612520981,-1731.443540597,-1596.0973794051 -gdb_70766,CC12CC3(C#N)C1CC23,3.83754,1.31785,1.12521,4.589,82.22,-0.2923,0.0237,0.3159,1104.2431,0.147918,-364.76449,-364.756718,-364.755774,-364.796464,30.512,-1822.2836259641,-1833.40559548,-1843.481507493,-1699.7260981921 -gdb_70767,CC12CC3(C#N)C1CN23,4.00747,1.3465,1.1594,4.8252,78.65,-0.2528,0.0035,0.2563,1067.0847,0.136014,-380.794128,-380.786451,-380.785507,-380.826007,29.869,-1692.277566362,-1702.5699689801,-1712.052884988,-1576.0377992021 -gdb_70768,CC12CC3(C#N)C1NC23,3.92233,1.3169,1.12286,3.5731,78.69,-0.249,0.0142,0.2632,1087.9226,0.136536,-380.798967,-380.791309,-380.790364,-380.830894,29.798,-1695.314082413,-1705.6184077021,-1715.100696201,-1579.1044356851 -gdb_70769,CC12CC3(C#N)C1OC23,3.96207,1.31673,1.1199,4.8511,74.8,-0.2583,0.0107,0.2691,1076.5992,0.123503,-400.674731,-400.667129,-400.666184,-400.706638,29.308,-1629.625812784,-1639.076725833,-1647.966018327,-1520.1411800091 -gdb_70770,CC12NC3(C#C)C1NC23,3.86372,1.34142,1.13343,1.1451,80.95,-0.2277,0.0184,0.2461,1089.4613,0.135206,-380.726176,-380.718264,-380.717319,-380.758231,31.226,-1649.637074794,-1659.782012797,-1669.264301296,-1533.5077492181 -gdb_70771,CC12NC3(C#C)C1OC23,3.88573,1.34181,1.12956,1.4888,77.18,-0.2404,0.0169,0.2573,1078.5399,0.122079,-400.601773,-400.593915,-400.592971,-400.633807,30.765,-1583.844011162,-1593.134281907,-1602.02420191,-1474.43907203 -gdb_70772,CC12NC3(C#N)C1CC23,3.78169,1.35219,1.14294,4.778,78.5,-0.2491,0.0074,0.2565,1077.3832,0.136431,-380.797692,-380.790037,-380.789093,-380.829608,29.829,-1694.514008438,-1704.820216254,-1714.303132262,-1578.297459111 -gdb_70773,CC12NC3(C#N)C1NC23,3.85741,1.34834,1.13812,3.5575,75.07,-0.2491,-0.0034,0.2457,1062.6736,0.124873,-396.8307,-396.823135,-396.822191,-396.862594,29.18,-1566.622654166,-1576.096157539,-1584.986077542,-1456.769673608 -gdb_70774,CC12NC3(C#N)C1OC23,3.88079,1.34898,1.13449,4.5894,71.31,-0.2625,-0.0056,0.2569,1051.6263,0.111768,-416.705493,-416.697987,-416.697042,-416.737364,28.697,-1500.325073298,-1508.947046958,-1517.243343447,-1397.195224166 -gdb_70775,CC12OC3(C#C)C1CC23,3.72176,1.37755,1.15316,1.9061,80.53,-0.2329,0.017,0.2499,1081.8584,0.133624,-384.571745,-384.563775,-384.56283,-384.603829,31.472,-1713.6053422541,-1723.714512244,-1733.196800743,-1597.854404605 -gdb_70776,CC12OC3(C#C)C1NC23,3.78805,1.37306,1.14745,1.0992,77.09,-0.2404,0.0063,0.2467,1067.5954,0.122084,-400.604437,-400.596567,-400.595623,-400.636491,30.779,-1585.5156951381,-1594.798435775,-1603.688355778,-1476.123306186 -gdb_70777,CC12OC3(C#C)C1OC23,3.79769,1.3751,1.14358,0.5022,73.49,-0.2474,0.0041,0.2515,1056.4307,0.108916,-420.479465,-420.471653,-420.470709,-420.511501,30.303,-1519.3655788851,-1527.7961623001,-1536.093086298,-1416.699458904 -gdb_70778,CC12OC3(C#N)C1CC23,3.71746,1.38524,1.15852,4.9851,74.61,-0.2563,-0.0054,0.2509,1055.1323,0.123305,-400.675299,-400.667675,-400.666731,-400.707228,29.422,-1629.982237896,-1639.419345747,-1648.30926575,-1520.511410319 -gdb_70779,CC12OC3(C#N)C1NC23,3.7832,1.37988,1.15208,3.6074,71.29,-0.2617,-0.0164,0.2454,1041.371,0.111676,-416.707101,-416.699571,-416.698627,-416.738999,28.775,-1501.3341077701,-1509.941021214,-1518.237945212,-1398.221201381 -gdb_70780,CC12OC3(C#N)C1OC23,3.79323,1.38185,1.14819,4.3906,67.67,-0.2724,-0.0194,0.2529,1030.3062,0.098517,-436.581243,-436.573769,-436.572825,-436.613122,28.29,-1434.628018543,-1442.3815197471,-1450.0854477401,-1338.2407536161 -gdb_70781,OC12CC3(C#C)C1CC23,3.89164,1.33018,1.13467,1.2862,80.46,-0.2462,0.0408,0.2871,1074.8589,0.134666,-384.583074,-384.575263,-384.574319,-384.614897,31.412,-1720.7143917151,-1730.9233356361,-1740.406251644,-1604.799674217 -gdb_70782,OC12CC3(C#C)C1NC23,3.95119,1.33294,1.13075,0.9838,76.62,-0.2351,0.0315,0.2666,1058.5944,0.123413,-400.619061,-400.611453,-400.610509,-400.650761,30.532,-1594.6923867541,-1604.139534749,-1613.029454752,-1485.0778596161 -gdb_70783,OC12CC3(C#C)C1OC23,3.9855,1.33123,1.12806,2.7191,72.94,-0.2353,0.0295,0.2648,1048.1699,0.110054,-420.491807,-420.484107,-420.483162,-420.523655,30.286,-1527.1102949631,-1535.611159386,-1543.907455875,-1424.32620329 -gdb_70784,OC12CC3(C#N)C1CC23,3.88508,1.33921,1.14094,4.2149,74.65,-0.2773,0.0206,0.2979,1046.7338,0.124563,-400.690007,-400.682586,-400.681641,-400.72164,29.202,-1639.211640268,-1648.776132446,-1657.66542494,-1529.5550700271 -gdb_70785,OC12CC3(C#N)C1NC23,3.94236,1.34119,1.13629,2.854,70.94,-0.257,0.0103,0.2673,1031.1074,0.113179,-416.725056,-416.717819,-416.716875,-416.756578,28.395,-1512.601031865,-1521.3918054461,-1529.688729444,-1409.2521820921 -gdb_70786,OC12CC3(C#N)C1OC23,3.98134,1.33972,1.13408,4.815,67.3,-0.2579,0.0074,0.2653,1020.351,0.099872,-436.597152,-436.589836,-436.588892,-436.628806,28.109,-1444.611059224,-1452.46370685,-1460.167634843,-1348.082604772 -gdb_70787,CC12CC3(C)C(C1)OC23,2.83853,1.64924,1.40243,1.6202,81.77,-0.2331,0.0872,0.3203,1039.3711,0.183089,-387.06393,-387.056039,-387.055095,-387.095574,32.487,-2021.7706195911,-2035.4835737681,-2047.338473796,-1879.0016544381 -gdb_70788,CC12CC3(C)C(CC13)C2,2.76597,1.6292,1.39282,0.0993,89.34,-0.2576,0.0928,0.3503,1076.5807,0.207193,-351.141256,-351.133189,-351.132245,-351.172953,33.849,-2206.626613374,-2222.0068589641,-2235.047751002,-2050.7759680981 -gdb_70789,CC12CC3(C)C(CC13)O2,2.92459,1.66472,1.4199,1.5086,82.21,-0.2342,0.095,0.3292,1029.0311,0.182759,-387.066077,-387.058156,-387.057212,-387.097715,32.695,-2023.1178814141,-2036.8120103211,-2048.666910349,-1880.3451512071 -gdb_70790,CC12CC3(O)C(C1)OC23,2.84758,1.68161,1.42362,2.5967,74.32,-0.2364,0.0719,0.3083,987.6073,0.159327,-422.986127,-422.97845,-422.977506,-423.017612,31.431,-1836.6153040151,-1848.684812121,-1859.3537201391,-1706.861503031 -gdb_70791,CC12CC3(O)C(CC13)C2,2.81297,1.65331,1.41371,1.3488,81.74,-0.239,0.0803,0.3192,1023.5032,0.183808,-387.06699,-387.059268,-387.058324,-387.098356,32.581,-2023.690797131,-2037.509800329,-2049.364700357,-1880.7473844761 -gdb_70792,CC12CC3(O)C(CC13)O2,2.9719,1.69154,1.44236,2.3229,74.69,-0.2365,0.0729,0.3094,975.8451,0.159348,-422.990554,-422.98298,-422.982036,-423.021857,31.416,-1839.393286358,-1851.527427891,-1862.196335909,-1709.525278736 -gdb_70793,CC12CC3(O)CC1CC23,2.79851,1.65505,1.41499,1.3208,81.8,-0.2456,0.0804,0.326,1023.1055,0.183597,-387.066416,-387.058586,-387.057642,-387.097927,32.727,-2023.3306069651,-2037.081839191,-2048.936739219,-1880.4781831151 -gdb_70794,CC12CC3(O)CC1OC23,2.87238,1.67638,1.4243,2.5676,74.2,-0.2359,0.0721,0.308,986.2747,0.159394,-422.987572,-422.979908,-422.978964,-423.019047,31.387,-1837.5220545201,-1849.5997202431,-1860.2686282611,-1707.761978446 -gdb_70795,CC12CC3CC1C3(C)O2,2.697,1.75317,1.4459,1.3436,81.84,-0.2329,0.0968,0.3297,1022.1327,0.182966,-387.071961,-387.064058,-387.063114,-387.103607,32.622,-2026.8101443701,-2040.5155684391,-2052.370468467,-1884.0424342351 -gdb_70796,CC12CC3NC1C3(C)O2,2.73686,1.76324,1.45011,1.3561,78.41,-0.227,0.0855,0.3125,1002.1298,0.171585,-403.113831,-403.106038,-403.105094,-403.14544,31.869,-1904.479774856,-1917.3650446621,-1928.626948685,-1768.066220855 -gdb_70797,CC12CC3OC1C3(C)N2,2.80026,1.71129,1.42652,1.5367,78.37,-0.2288,0.0769,0.3057,1011.4609,0.171645,-403.109798,-403.102033,-403.101088,-403.141373,31.825,-1901.9490310591,-1914.851871117,-1926.113147631,-1765.514141752 -gdb_70798,CC12CC3OC1C3(C)O2,2.7495,1.77657,1.4512,0.281,74.57,-0.2374,0.079,0.3163,986.6876,0.15866,-422.992655,-422.984916,-422.983972,-423.024267,31.298,-1840.7116827671,-1852.742285315,-1863.411193333,-1711.037575426 -gdb_70799,OC12CC3(O)C(C1)OC23,2.88199,1.70951,1.44577,3.7886,66.85,-0.239,0.0649,0.3039,935.2878,0.135627,-458.908813,-458.901386,-458.900441,-458.940089,30.318,-1651.7668403401,-1662.215492699,-1671.697781198,-1534.996828075 -gdb_70800,OC12CC3(O)C(CC13)C2,2.84763,1.67903,1.43595,1.2176,74.3,-0.2425,0.0768,0.3194,970.667,0.160251,-422.991252,-422.983805,-422.98286,-423.022378,31.422,-1839.83128764,-1852.0451228161,-1862.713403325,-1709.8522109251 -gdb_70801,CC12CC3(C)C1C2C3=O,2.91285,1.5245,1.2069,3.5367,80.12,-0.23,0.0133,0.2433,1091.6592,0.158076,-385.876917,-385.868492,-385.867548,-385.909417,32.734,-1904.7608988881,-1916.3616577711,-1927.030565789,-1775.9000432111 -gdb_70802,CC12CC3(C)C1N2C3=O,2.89416,1.58511,1.24292,4.3009,76.05,-0.2408,0.0078,0.2486,1058.2027,0.146304,-401.924889,-401.916562,-401.915618,-401.957356,31.92,-1786.2595892921,-1797.0326638041,-1807.108575817,-1663.7553997851 -gdb_70803,CC12CC3(C)N1C2C3=O,2.93744,1.56929,1.23758,3.1003,76.85,-0.2419,-0.0086,0.2333,1058.746,0.14644,-401.927461,-401.919126,-401.918182,-401.959962,31.84,-1787.87354244,-1798.6415968801,-1808.717508893,-1665.3906882391 -gdb_70804,CC12CC3(O)C(C13)C2=O,2.92475,1.54447,1.22088,2.473,72.69,-0.2348,0.0076,0.2424,1036.2,0.13448,-421.79859,-421.790517,-421.789573,-421.830746,31.522,-1719.2767685961,-1729.3206776501,-1738.8035936581,-1603.314987923 -gdb_70805,CC12CC3(O)C1C2C3=O,2.95207,1.54601,1.21925,4.813,72.92,-0.2339,0.0075,0.2414,1042.7864,0.134566,-421.798175,-421.79016,-421.789216,-421.830198,31.452,-1719.0163523611,-1729.096656937,-1738.5795729451,-1602.971112991 -gdb_70806,CC12CC3(O)C1N2C3=N,3.02565,1.58826,1.24979,2.0057,74.2,-0.2549,0.0182,0.2731,1026.0294,0.135349,-417.952988,-417.945019,-417.944074,-417.984965,31.297,-1655.2877933391,-1665.39633582,-1674.8786243191,-1538.853498389 -gdb_70807,CC12CC3(O)C1N2C3=O,2.93247,1.60789,1.25612,5.4471,69,-0.2458,0.0012,0.247,1008.9436,0.122791,-437.846163,-437.838246,-437.837302,-437.878163,30.61,-1600.5250829091,-1609.7777031141,-1618.6676231171,-1490.842784799 -gdb_70808,CC12OC3(C)C1C2C3=O,2.89868,1.6213,1.25306,3.5655,72.76,-0.2238,0.0017,0.2255,1033.9706,0.133453,-421.792689,-421.784433,-421.783489,-421.825132,31.565,-1715.5738379871,-1725.5029128941,-1734.985828902,-1599.792152397 -gdb_70809,OC12CC3(O)C1C2C3=O,2.97117,1.56442,1.23164,3.8111,65.55,-0.2403,0.0009,0.2412,988.4894,0.110879,-457.719086,-457.711409,-457.710465,-457.75077,30.284,-1533.0540602111,-1541.568729832,-1549.86565383,-1429.91103339 -gdb_70810,CC12CC3(C)C1C=CC23,2.52357,1.88069,1.39584,0.1347,87.3,-0.2156,0.01,0.2256,1029.9781,0.182665,-349.918865,-349.910852,-349.909908,-349.950542,33.074,-2067.416879269,-2081.0539048571,-2092.908804885,-1924.924645585 -gdb_70811,CC12CC3(O)C1C=CC23,2.53284,1.92632,1.41697,1.4725,79.82,-0.2156,0.011,0.2266,978.9197,0.159169,-385.845616,-385.837858,-385.836913,-385.877098,31.865,-1885.1192396791,-1897.138547065,-1907.806827574,-1755.61957984 -gdb_70812,CC12OC3(C)C1C=CC23,2.4271,1.9904,1.41617,1.4897,79.68,-0.2221,-0.0008,0.2214,991.9679,0.157969,-385.836344,-385.828377,-385.827433,-385.868098,32.189,-1879.300976231,-1891.189134236,-1901.858042254,-1749.97199884 -gdb_70813,OC12CC3(O)C1C=CC23,2.54233,1.97132,1.43677,1.8575,72.35,-0.2142,0.0122,0.2264,929.6529,0.135629,-421.769135,-421.761655,-421.76071,-421.800379,30.674,-1700.7934910011,-1711.209512892,-1720.691801391,-1584.2594221201 -gdb_70814,CC12CC3(C)C1CC23C,2.2824,1.61975,1.45441,0.1814,90.77,-0.2615,0.0872,0.3486,1106.1159,0.204295,-351.106696,-351.097476,-351.096532,-351.139548,36.647,-2184.939902334,-2199.596630047,-2212.637522085,-2029.8140299531 -gdb_70815,CC12CC3(C)C1CC23O,2.35456,1.63108,1.47605,1.2505,83.36,-0.2445,0.0732,0.3177,1059.4225,0.180901,-387.033747,-387.024787,-387.023843,-387.066398,35.421,-2002.8305154441,-2015.8726625001,-2027.727562528,-1860.6934518541 -gdb_70816,CC12CC3(C)C1OC23C,2.34363,1.65989,1.43889,1.6941,83.16,-0.2235,0.0849,0.3084,1071.4969,0.179973,-387.025522,-387.016404,-387.01546,-387.058426,35.478,-1997.6692539191,-2010.6122545531,-2022.467154581,-1855.6909501061 -gdb_70817,CC12CC3(C)N1CC23C,2.28808,1.67715,1.46534,1.8176,86.98,-0.2205,0.0849,0.3054,1080.5603,0.192418,-367.142731,-367.133535,-367.132591,-367.175643,36.086,-2058.9480178051,-2072.7306254811,-2085.178521514,-1910.237169931 -gdb_70818,CC12CC3(C)N1CC23O,2.35717,1.68512,1.48701,1.5986,79.87,-0.2372,0.0715,0.3087,1034.1071,0.169052,-403.072369,-403.063473,-403.062529,-403.105008,34.803,-1878.461996698,-1890.655124077,-1901.9170281,-1742.6947769671 -gdb_70819,CC12CC3(O)C1CC23C,2.30442,1.65291,1.4836,1.204,83.21,-0.2477,0.0792,0.3269,1052.4496,0.18094,-387.033285,-387.024358,-387.023414,-387.065885,35.38,-2002.540606286,-2015.6034611391,-2027.458361167,-1860.371539737 -gdb_70820,CC12CC3(O)C1CC23O,2.38048,1.66349,1.50886,1.6033,75.7,-0.2482,0.0689,0.3171,1005.1215,0.157591,-422.960275,-422.951652,-422.950707,-422.992612,34.106,-1820.3929413471,-1831.8688259391,-1842.5371064481,-1691.173778031 -gdb_70821,CC12CC3(O)C1OC23C,2.35638,1.69308,1.46267,2.5013,75.67,-0.2238,0.0725,0.2962,1020.0808,0.15644,-422.949128,-422.940283,-422.939339,-422.98181,34.263,-1813.398098524,-1824.7346761181,-1835.4035841361,-1684.395425813 -gdb_70822,CC12OC3(C)C1CC23C,2.23296,1.69201,1.50582,1.5524,83.13,-0.2215,0.0861,0.3076,1060.9732,0.179912,-387.028793,-387.019675,-387.018731,-387.061685,35.546,-1999.7218358581,-2012.664836492,-2024.51973652,-1857.736001937 -gdb_70823,CC12CC3C1(O)CC23O,2.32661,1.68539,1.51152,2.3042,75.7,-0.2414,0.0671,0.3085,1000.3377,0.157489,-422.956558,-422.947916,-422.946972,-422.98891,34.166,-1818.060490394,-1829.5244523151,-1840.1933603331,-1688.850739713 -gdb_70824,CC12NC3(C)C1NC23C,2.27727,1.68308,1.46168,1.6596,83.4,-0.2155,0.0736,0.2892,1065.3675,0.181562,-383.181898,-383.172894,-383.17195,-383.214671,35.225,-1934.921491464,-1947.935400615,-1959.790300643,-1792.5007938061 -gdb_70825,CC12NC3(C)C1OC23C,2.29391,1.70179,1.44861,1.6114,79.55,-0.2278,0.0703,0.298,1052.196,0.1685,-403.061585,-403.052574,-403.05163,-403.094455,34.797,-1871.694939642,-1883.8159034861,-1895.077807509,-1736.07267449 -gdb_70826,CC12OC3(C)C1NC23C,2.25111,1.71641,1.48595,1.2905,79.61,-0.2278,0.0741,0.3018,1045.4488,0.16844,-403.063514,-403.054507,-403.053563,-403.096357,34.842,-1872.9054045031,-1885.028878383,-1896.290782406,-1737.266196608 -gdb_70827,CC12NC3C1(O)CC23O,2.34122,1.70801,1.49649,1.5171,71.8,-0.2233,0.0623,0.2856,983.7356,0.146237,-438.99464,-438.986189,-438.985245,-439.026905,33.28,-1693.353116788,-1704.0477526751,-1714.123664688,-1570.466146791 -gdb_70828,CC12OC3(C)C1CC23O,2.28056,1.71606,1.50959,2.4865,75.84,-0.2215,0.0685,0.29,1018.5105,0.156336,-422.952856,-422.943975,-422.94303,-422.985586,34.367,-1815.7374520761,-1827.0514393461,-1837.719719855,-1686.7648997971 -gdb_70829,CC12OC3(C)C1OC23C,2.26059,1.73757,1.46864,0.4438,75.91,-0.2343,0.0727,0.307,1033.4279,0.155314,-422.942372,-422.933368,-422.932424,-422.975298,34.405,-1809.15864772,-1820.395451383,-1831.0643594011,-1680.309087205 -gdb_70830,CC12OC3C1(O)CC23O,2.36857,1.72545,1.48627,3.5095,68.22,-0.2212,0.06,0.2812,970.1615,0.132768,-458.869572,-458.860959,-458.860014,-458.902086,33.133,-1627.1427596711,-1636.847186356,-1646.329474855,-1511.149603548 -gdb_70831,OC12CC3(O)C1CC23O,2.40039,1.69686,1.53545,2.9673,68.2,-0.241,0.0593,0.3003,954.1316,0.13405,-458.881807,-458.873486,-458.872541,-458.913848,32.91,-1634.8203322861,-1644.7079915991,-1654.1902800981,-1518.530364406 -gdb_70832,CC12CC3(C)C1CCC23,2.37054,1.81927,1.35876,0.0821,89.58,-0.2673,0.0839,0.3512,1083.9763,0.206655,-351.143536,-351.135016,-351.134072,-351.175893,34.386,-2208.057333894,-2223.1533179071,-2236.194209945,-2052.620844558 -gdb_70833,CC12CC3(C)C1COC23,2.47129,1.85022,1.37366,1.4738,82.32,-0.2282,0.0938,0.322,1039.3752,0.182748,-387.064252,-387.056005,-387.05506,-387.096416,32.828,-2021.9726774891,-2035.4622384621,-2047.316510981,-1879.530017016 -gdb_70834,CC12CC3(O)C1CCC23,2.38862,1.86065,1.38203,1.3113,82.02,-0.2496,0.0792,0.3288,1031.2312,0.18343,-387.070676,-387.062517,-387.061573,-387.102666,33.061,-2026.003795305,-2039.5485770701,-2051.403477098,-1883.451948266 -gdb_70835,CC12CC3(O)C1COC23,2.47509,1.89532,1.39131,0.9752,74.53,-0.2262,0.0713,0.2974,988.3778,0.15934,-422.990133,-422.982197,-422.981253,-423.021993,31.596,-1839.1291050691,-1851.036088344,-1861.704996362,-1709.61061996 -gdb_70836,CC12OC3(C)C1CCC23,2.27977,1.92189,1.37677,1.825,81.96,-0.2182,0.0804,0.2987,1047.0009,0.182232,-387.060692,-387.052307,-387.051362,-387.093012,33.367,-2019.7387454491,-2033.14171018,-2044.995982699,-1877.39397638 -gdb_70837,CC12OC3(C)C1COC23,2.36548,1.95363,1.3893,1.2586,74.96,-0.2285,0.0851,0.3137,1003.589,0.158144,-422.978807,-422.970681,-422.969737,-423.010957,31.827,-1832.0219381351,-1843.8096947,-1854.478602718,-1702.685430636 -gdb_70838,OC12CC3(O)C1CCC23,2.40702,1.90137,1.40423,1.0329,74.51,-0.2506,0.0686,0.3192,979.9593,0.160075,-422.994703,-422.986885,-422.98594,-423.026374,31.776,-1841.9968211991,-1853.977850536,-1864.646131045,-1712.359736889 -gdb_70839,OC12CC3(O)C1COC23,2.50285,1.93339,1.41898,2.3103,67.25,-0.2202,0.0663,0.2865,936.4972,0.135807,-458.912017,-458.904344,-458.9034,-458.943646,30.42,-1653.7773791761,-1664.071664321,-1673.554580329,-1537.228877588 -gdb_70840,CC12CC3(C)C1C1C2N31,3.12878,1.74872,1.43407,1.7504,81.8,-0.2207,0.0786,0.2993,992.092,0.171013,-365.940947,-365.933324,-365.93238,-365.972286,31.46,-1932.6693616631,-1945.6619355081,-1956.923839531,-1796.3424039041 -gdb_70841,CC12CC3(C)C4C(C14)C23,2.99364,1.73956,1.40751,0.0637,85.62,-0.2321,0.0954,0.3275,1019.7858,0.182721,-349.896342,-349.888627,-349.887683,-349.927714,32.301,-2053.283494062,-2067.1075173321,-2078.96241736,-1910.599870133 -gdb_70842,CC12CC3(C)C4C(C14)N23,3.05593,1.8032,1.46497,1.6161,81.78,-0.2177,0.0896,0.3073,980.7174,0.17106,-365.94059,-365.93299,-365.932046,-365.97189,31.502,-1932.44534095,-1945.4523475021,-1956.714251525,-1796.09391034 -gdb_70843,CC12CC3(C)C4C1N4C23,3.05126,1.75225,1.40944,1.898,81.26,-0.2238,0.0767,0.3006,1001.3291,0.17126,-365.941156,-365.933532,-365.932588,-365.972538,31.322,-1932.800511044,-1945.7924573801,-1957.054361403,-1796.5005361721 -gdb_70844,CC12CC3(O)C4C(C13)N24,3.15831,1.78028,1.45579,1.0087,74.25,-0.2241,0.066,0.2902,939.6561,0.147315,-401.86363,-401.856237,-401.855293,-401.894793,30.362,-1747.8190154611,-1759.1781833791,-1769.254095392,-1624.496554218 -gdb_70845,CC12CC3(O)C4C(C14)C23,3.02425,1.76976,1.42842,1.3489,78.02,-0.2334,0.0781,0.3115,967.4144,0.159023,-385.820014,-385.812508,-385.811564,-385.851245,31.225,-1869.0537542611,-1881.231193915,-1891.900101933,-1739.3965896631 -gdb_70846,CC12CC3(O)C4C1N4C23,3.07764,1.78495,1.43087,2.7339,73.76,-0.2279,0.0651,0.293,948.9438,0.14751,-401.863603,-401.856203,-401.855259,-401.894819,30.246,-1747.8020727181,-1759.156848073,-1769.232760086,-1624.512869452 -gdb_70847,CC12OC3(C)C4C(C14)C23,2.90656,1.89161,1.45835,1.4475,77.89,-0.2386,0.0927,0.3313,965.2357,0.158506,-385.826212,-385.818681,-385.817736,-385.857539,30.996,-1872.943055043,-1885.1048069721,-1895.773087481,-1743.346131309 -gdb_70848,CC12OC3(C)C4C1N4C23,2.95553,1.90683,1.45923,0.5561,73.79,-0.241,0.0693,0.3103,947.1064,0.146901,-401.869117,-401.861685,-401.860741,-401.900439,30.038,-1751.2621573441,-1762.5968524111,-1772.672764424,-1628.039470032 -gdb_70849,OC12CC3(O)C4C(C14)C23,3.09089,1.7924,1.43597,1.9029,70.41,-0.2212,0.0717,0.2929,917.4922,0.135648,-421.744426,-421.737345,-421.736401,-421.775217,29.904,-1685.28837112,-1695.954769102,-1705.43768511,-1568.4700406621 -gdb_70850,OC12CC3(O)C4C1N4C23,3.15202,1.80745,1.43844,3.5078,66.27,-0.2281,0.0572,0.2853,899.0669,0.124022,-437.786892,-437.779893,-437.778949,-437.81769,28.97,-1563.3319969701,-1573.160670437,-1582.05059044,-1452.895433042 -gdb_70851,CC12CC3(C)C4C1C2C34,3.48348,1.55196,1.29943,0.0578,85.09,-0.2134,0.0868,0.3002,1062.2859,0.183323,-349.924377,-349.91663,-349.915686,-349.955799,32.338,-2070.875708877,-2084.6796518591,-2096.534551887,-1928.2234603981 -gdb_70852,CC12CC3(C)C4C1C2N34,3.5864,1.57524,1.31877,1.7761,81.29,-0.2165,0.0746,0.2911,1035.4913,0.171614,-365.969326,-365.961651,-365.960706,-366.000772,31.469,-1950.4774395741,-1963.4373829511,-1974.698659465,-1814.2176252781 -gdb_70853,CC12CC3(O)C4C1C2C34,3.5431,1.56929,1.3145,1.3882,77.45,-0.2139,0.0727,0.2866,1008.4655,0.159652,-385.844578,-385.837156,-385.836211,-385.875683,31.19,-1884.4678853371,-1896.698035747,-1907.366316256,-1754.731654605 -gdb_70854,CC12CC3(O)C4C3N1C24,3.64724,1.59335,1.33417,1.1574,73.67,-0.2208,0.0638,0.2845,981.9037,0.147996,-401.888314,-401.880996,-401.880052,-401.919393,30.274,-1763.308447617,-1774.71467871,-1784.790590723,-1639.933275618 -gdb_70855,CC12OC3(C)C4C1C2C34,3.35147,1.71062,1.37989,0.9554,77.54,-0.2268,0.0863,0.3131,992.7058,0.159092,-385.848377,-385.840868,-385.839924,-385.879703,30.89,-1886.8517920281,-1899.027349155,-1909.696257173,-1757.254240785 -gdb_70856,OC12CC3(O)C4C1C2C34,3.60652,1.58644,1.32986,2.3975,69.85,-0.2127,0.0673,0.28,955.0819,0.135978,-421.764488,-421.757386,-421.756442,-421.795281,30.046,-1697.877456678,-1708.530676971,-1718.013592979,-1581.060381238 -gdb_70857,CC12CC3(C)C=CC1C23,2.74091,1.69927,1.30578,0.4776,87.23,-0.2142,0.0215,0.2357,1068.4912,0.182854,-349.940084,-349.932048,-349.931104,-349.971789,33.23,-2080.7319927401,-2094.3545856211,-2106.209485649,-1938.2573293081 -gdb_70858,CC12CC3(C)C=CC1N23,2.75164,1.78022,1.35098,1.5849,83.18,-0.2079,0.0073,0.2151,1029.9613,0.171171,-365.989066,-365.981095,-365.980151,-366.020795,32.445,-1962.864467234,-1975.6386679471,-1986.90057197,-1826.7822379851 -gdb_70859,CC12CC3(C)N=CN1C23,3.00831,1.70083,1.3589,2.0701,78.95,-0.2394,-0.0023,0.2371,1011.4887,0.159545,-382.045019,-382.037221,-382.036276,-382.076638,31.377,-1849.3713069671,-1861.3648864841,-1872.033166993,-1719.5974256951 -gdb_70860,CC12CC3(O)C(C=C1)C23,2.76388,1.72827,1.32038,1.006,79.45,-0.2109,0.0176,0.2285,1014.7915,0.159219,-385.86257,-385.854822,-385.853878,-385.893998,32.123,-1895.7580272651,-1907.7836097411,-1918.452517759,-1766.2244819401 -gdb_70861,CC12CC3(O)C=CC1C23,2.79027,1.71865,1.32271,1.1994,79.75,-0.2213,0.0164,0.2378,1018.0686,0.159013,-385.864285,-385.856406,-385.855462,-385.89594,32.212,-1896.8342052,-1908.777583997,-1919.446492015,-1767.443104418 -gdb_70862,CC12OC3(C)C=CC1C23,2.70309,1.85654,1.37584,1.336,80.31,-0.2182,0.0079,0.2261,1003.5138,0.158334,-385.864019,-385.856138,-385.855194,-385.895642,32.126,-1896.667287806,-1908.609411585,-1919.278319603,-1767.256106736 -gdb_70863,OC12CC3(O)C=CC1C23,2.81198,1.74937,1.3381,2.3722,72.05,-0.2177,0.0131,0.2307,964.5811,0.135311,-421.786517,-421.778933,-421.777988,-421.817877,31.117,-1711.7008524391,-1722.0516133941,-1731.533901893,-1595.239574602 -gdb_70864,CC12CC3(C)CC1(C)C23,2.64766,1.54285,1.16655,0.2685,90.66,-0.2318,0.0946,0.3264,1181.5265,0.204508,-351.127694,-351.118436,-351.117492,-351.160652,36.76,-2198.1163363161,-2212.7492186871,-2225.790110725,-2043.0569798891 -gdb_70865,CC12CC3(C)CC1(C)N23,2.6372,1.61905,1.21126,1.5261,86.75,-0.2314,0.0935,0.3249,1139.0876,0.192875,-367.184925,-367.175716,-367.174772,-367.217977,35.983,-2085.4251325511,-2099.1995826101,-2111.647478643,-1936.8021359371 -gdb_70866,CC12CC3(C)CC1(O)C23,2.76712,1.54686,1.18638,1.413,83.09,-0.2251,0.0779,0.303,1126.1098,0.181141,-387.051148,-387.042296,-387.041351,-387.083649,35.469,-2013.7497995531,-2026.8597175811,-2038.7139901,-1871.5186096131 -gdb_70867,CC12CC3(C)OC1(C)C23,2.66981,1.62204,1.20316,1.576,83.22,-0.2177,0.0896,0.3074,1126.3622,0.180256,-387.049791,-387.040746,-387.039802,-387.08261,35.482,-2012.8982698401,-2025.8870786311,-2037.741978659,-1870.866627762 -gdb_70868,CC12CC3(O)C1C3(O)C2,2.91184,1.55174,1.2085,2.4062,75.27,-0.219,0.0626,0.2816,1069.5443,0.157782,-422.974197,-422.965765,-422.964821,-423.006242,34.101,-1829.1291216451,-1840.724860456,-1851.393768474,-1699.726725701 -gdb_70869,CC12CC3(O)CC1(C)C23,2.66493,1.56594,1.18045,1.1438,83,-0.2303,0.0802,0.3105,1125.9693,0.180782,-387.05232,-387.043241,-387.042297,-387.085203,35.705,-2014.4852401011,-2027.4527135861,-2039.307613614,-1872.493758599 -gdb_70870,CC12CC3(O)CC1(O)C23,2.78693,1.56941,1.20035,0.9328,75.55,-0.2285,0.0733,0.3018,1071.0233,0.157448,-422.975354,-422.966723,-422.965779,-423.007699,34.379,-1829.8551495581,-1841.326014078,-1851.994922096,-1700.641006314 -gdb_70871,CC12OC3(C)CC1(O)C23,2.74106,1.635,1.22078,0.5212,75.57,-0.2123,0.0702,0.2825,1073.0166,0.156733,-422.97168,-422.962974,-422.96203,-423.004154,34.256,-1827.5496814921,-1838.9734828371,-1849.642390855,-1698.4164869091 -gdb_70872,OC12CC3(O)CC1(O)C23,2.93213,1.57409,1.22188,2.0769,67.74,-0.2233,0.0565,0.2798,1015.315,0.13401,-458.897334,-458.889113,-458.888168,-458.929227,33.048,-1644.5636645291,-1654.5140747421,-1663.9963632411,-1528.180825317 -gdb_70873,CC12C3CC1(C)CC23O,2.41241,1.5753,1.3799,0.9116,82.94,-0.2288,0.0801,0.3089,1082.3126,0.181382,-387.050959,-387.042015,-387.041071,-387.083674,35.323,-2013.631200352,-2026.6833875521,-2038.53828758,-1871.534297338 -gdb_70874,CC12C3CC1(O)CC23O,2.43759,1.60633,1.40055,2.0188,75.72,-0.2308,0.0723,0.3031,1030.2589,0.157621,-422.975701,-422.96692,-422.965975,-423.008371,34.269,-1830.0728951811,-1841.4496333511,-1852.1179138601,-1701.0626923621 -gdb_70875,CC12C3OC1(C)CC23O,2.49865,1.60891,1.37003,0.645,75.26,-0.2131,0.0737,0.2868,1044.9306,0.157016,-422.967698,-422.958912,-422.957968,-423.000393,34.085,-1825.0509406541,-1836.424541279,-1847.093449297,-1696.05642556 -gdb_70876,CC12CC3(C)CC1C23C,2.38733,1.55044,1.35855,0.4444,90.46,-0.2262,0.0862,0.3124,1135.9321,0.204829,-351.128867,-351.119571,-351.118627,-351.161921,36.574,-2198.8524043731,-2213.4614414021,-2226.50233344,-2043.8532888101 -gdb_70877,CC12CC3(C)CC1C23O,2.45624,1.55383,1.379,1.1414,83.09,-0.2269,0.0683,0.2952,1090.091,0.181318,-387.048492,-387.039512,-387.038567,-387.081265,35.363,-2012.0831356491,-2025.1127325251,-2036.967005044,-1870.022628157 -gdb_70878,CC12CC3(C)CN1C23C,2.44646,1.58043,1.36266,1.7237,86.67,-0.2228,0.0822,0.305,1111.8848,0.192964,-367.172153,-367.16293,-367.161986,-367.205192,35.891,-2077.410587603,-2091.1762525361,-2103.624148569,-1928.7794333721 -gdb_70879,CC12CC3(C)OC1C23C,2.47261,1.58396,1.34802,1.8642,82.87,-0.2179,0.0847,0.3026,1098.948,0.180453,-387.04653,-387.037373,-387.036429,-387.079599,35.357,-2010.8519629911,-2023.7704907741,-2035.625390802,-1868.977198163 -gdb_70880,CC12CC3(C)OC1C23O,2.5505,1.5834,1.36579,0.9192,75.62,-0.2203,0.065,0.2853,1053.7097,0.157059,-422.966523,-422.957746,-422.956802,-422.999229,34.033,-1824.3136175791,-1835.692865785,-1846.361773803,-1695.3260050841 -gdb_70881,CC12CC3(O)C(N1)C23O,2.52077,1.59721,1.39424,1.7801,71.82,-0.2061,0.065,0.2711,1017.1587,0.146433,-439.00763,-438.99914,-438.998196,-439.039951,33.411,-1701.5044586981,-1712.174621734,-1722.2505337471,-1578.652629205 -gdb_70882,CC12CC3(O)C(O1)C23O,2.56068,1.61308,1.38654,0.7204,68.03,-0.215,0.06,0.2749,1000.9472,0.133506,-458.885166,-458.876759,-458.875815,-458.917459,32.819,-1636.9281350171,-1646.761828556,-1656.244744564,-1520.796299405 -gdb_70883,CC12CC3(O)CC1C23C,2.41323,1.58075,1.37921,0.8517,83.13,-0.225,0.0786,0.3036,1083.1142,0.181081,-387.054179,-387.045025,-387.044081,-387.087233,35.526,-2015.651779332,-2028.5721896421,-2040.42708967,-1873.7676018691 -gdb_70884,CC12CC3(O)CC1C23O,2.48698,1.58135,1.39782,1.571,75.71,-0.2255,0.0673,0.2928,1038.1474,0.157578,-422.972528,-422.963728,-422.962783,-423.005219,34.287,-1828.0818091241,-1839.446624623,-1850.114905132,-1699.084783994 -gdb_70885,CC12CC3(O)CN1C23C,2.46449,1.6109,1.384,1.8562,79.45,-0.2198,0.0706,0.2904,1059.4369,0.169143,-403.096859,-403.087739,-403.086794,-403.129997,34.867,-1893.8296921081,-1905.882257471,-1917.143533985,-1758.375599368 -gdb_70886,CC12CC3C(O)(C1)C23O,2.46772,1.58243,1.39858,2.1639,75.59,-0.2243,0.0644,0.2887,1037.8448,0.15777,-422.96793,-422.959302,-422.958358,-423.00032,34.16,-1825.1965227421,-1836.669269789,-1847.338177807,-1696.010617403 -gdb_70887,CC12OC3(C)CC1C23C,2.30656,1.64171,1.425,1.68,83.05,-0.2182,0.0893,0.3075,1084.2712,0.18041,-387.050925,-387.041767,-387.040823,-387.083994,35.395,-2013.6098650461,-2026.52776532,-2038.382665348,-1871.735100218 -gdb_70888,CC12OC3(C)CC1C23O,2.3659,1.64454,1.44201,2.2755,75.92,-0.2248,0.0656,0.2904,1039.6075,0.156947,-422.970476,-422.96168,-422.960736,-423.003199,34.119,-1826.7941606561,-1838.161486191,-1848.830394209,-1697.8172158141 -gdb_70889,OC12CC3(O)CC1C23O,2.5057,1.5957,1.40368,1.0841,68.12,-0.2224,0.058,0.2804,990.9728,0.134357,-458.893198,-458.884927,-458.883983,-458.925244,32.873,-1641.9682873051,-1651.887322068,-1661.3702380761,-1525.6814569701 -gdb_70890,CC12CC3(C)CC1C2C3,3.15007,1.4459,1.36075,0.0469,88.38,-0.2493,0.0838,0.3332,1101.7354,0.207976,-351.18652,-351.178488,-351.177544,-351.21816,33.755,-2235.03018075,-2250.4323891551,-2263.473281193,-2079.1437674611 -gdb_70891,CC12CC3(C)CC1C2O3,3.31095,1.4797,1.39442,1.3558,81.05,-0.2243,0.087,0.3113,1053.2147,0.183637,-387.1076,-387.099734,-387.098789,-387.139199,32.498,-2049.1739376211,-2062.9025795231,-2074.756852042,-1906.3767345631 -gdb_70892,CC12CC3(C)CC1N2C3,3.2453,1.47067,1.37863,1.6426,84.62,-0.2286,0.0797,0.3082,1073.8994,0.196115,-367.228709,-367.220732,-367.219787,-367.260382,33.009,-2112.899986607,-2127.4475277541,-2139.894796278,-1963.4116550821 -gdb_70893,CC12CC3(C)OC1C2O3,3.52174,1.50398,1.43103,1.6518,73.48,-0.2327,0.088,0.3207,1005.8241,0.15949,-423.031449,-423.023794,-423.02285,-423.062996,31.022,-1865.0552669131,-1877.1385802171,-1887.807488235,-1735.3403714871 -gdb_70894,CC12CC3(O)C(O1)C3O2,3.57547,1.51916,1.4487,1.8049,65.84,-0.2279,0.0659,0.2938,952.399,0.135842,-458.948965,-458.941687,-458.940742,-458.980109,29.84,-1676.9625817081,-1687.504732908,-1696.9870214071,-1560.1097382551 -gdb_70895,CC12CC3(O)CC1C2C3,3.18278,1.46779,1.37801,1.3166,80.92,-0.2507,0.0736,0.3242,1048.3687,0.184465,-387.11026,-387.102513,-387.101569,-387.141655,32.588,-2050.843111561,-2064.646427034,-2076.501327062,-1907.9178966671 -gdb_70896,CC12CC3(O)CC1N2C3,3.27547,1.49307,1.39647,1.202,77.2,-0.2259,0.0659,0.2918,1020.7556,0.172539,-403.1508,-403.143121,-403.142177,-403.182192,31.862,-1927.6781550771,-1940.634960909,-1951.896864932,-1791.128431623 -gdb_70897,CC12CC3C(C1)C3(O)C2,3.20018,1.4589,1.37701,1.3569,80.68,-0.2369,0.08,0.317,1047.9644,0.184313,-387.107058,-387.099353,-387.098409,-387.138371,32.632,-2048.8338277431,-2062.6634985941,-2074.518398622,-1905.8571571111 -gdb_70898,CC12CC3C(O1)C3(O)C2,3.3608,1.49482,1.41149,2.4373,73.39,-0.2257,0.0764,0.3021,999.5682,0.160078,-423.02688,-423.019381,-423.018437,-423.058097,31.298,-1862.1881782921,-1874.3693830001,-1885.0382910181,-1732.266204896 -gdb_70899,CC12OC3(C)CC1C2C3,3.05239,1.57757,1.44722,1.1512,81.16,-0.2249,0.0879,0.3128,1033.2197,0.183706,-387.111487,-387.103654,-387.10271,-387.143039,32.476,-2051.6130651041,-2065.362414803,-2077.217314831,-1908.786369123 -gdb_70900,CC12OC3(C)CC1C2O3,3.21018,1.61505,1.48105,1.4359,73.65,-0.2322,0.0907,0.3229,986.1547,0.159464,-423.035847,-423.028204,-423.02726,-423.067378,31.048,-1867.8150514951,-1879.9058949071,-1890.574802925,-1738.090115925 -gdb_70901,OC12CC3(O)CC1C2C3,3.23466,1.48123,1.3949,1.6415,73.35,-0.2413,0.0708,0.3121,994.9156,0.160804,-423.030864,-423.02345,-423.022506,-423.061925,31.447,-1864.6881741481,-1876.922717121,-1887.591625139,-1734.668309348 -gdb_70902,CC12CC3(C)CCC1C23,2.54113,1.66986,1.25966,0.1764,89.09,-0.242,0.0894,0.3313,1124.6635,0.207003,-351.156009,-351.147622,-351.146678,-351.188091,34.51,-2215.884253651,-2231.0636963611,-2244.104588399,-2060.27519934 -gdb_70903,CC12CC3(C)CCN1C23,2.65508,1.67744,1.28705,1.3534,85.5,-0.2298,0.0861,0.3159,1093.7926,0.195131,-367.196523,-367.18824,-367.187296,-367.228568,33.704,-2092.7029819331,-2107.0585053261,-2119.506401359,-1943.4480837561 -gdb_70904,CC12CC3(C)COC1C23,2.65472,1.68693,1.28492,1.6431,81.85,-0.2212,0.0901,0.3113,1077.001,0.182902,-387.073341,-387.065177,-387.064232,-387.10531,33.005,-2027.6761067901,-2041.2177510101,-2053.072023529,-1885.111082062 -gdb_70905,CC12CC3(C)OCC1C23,2.75351,1.65642,1.28849,1.5909,82.01,-0.2329,0.0929,0.3258,1075.3072,0.182845,-387.079397,-387.071247,-387.070303,-387.111327,33.071,-2031.476301294,-2045.0267306401,-2056.881630668,-1888.8868037151 -gdb_70906,CC12CC3(O)C(CC1)C23,2.56241,1.69579,1.2724,1.2074,81.39,-0.2415,0.0822,0.3237,1070.8917,0.183378,-387.078945,-387.070843,-387.069898,-387.110767,33.393,-2031.192667226,-2044.7732170041,-2056.627489523,-1888.5353986751 -gdb_70907,CC12CC3(O)C(CO1)C23,2.77575,1.68307,1.30238,1.2515,74.45,-0.2371,0.0783,0.3154,1021.0991,0.159165,-423.001737,-422.993875,-422.992931,-423.033403,31.952,-1846.4107195051,-1858.364138446,-1869.033046464,-1716.7704976501 -gdb_70908,CC12CC3(O)C(OC1)C23,2.67294,1.71523,1.29877,0.7592,74.08,-0.2201,0.08,0.3001,1022.9895,0.159277,-422.995952,-422.988089,-422.987145,-423.027634,31.865,-1842.7805799401,-1854.733371372,-1865.4022793901,-1713.150398229 -gdb_70909,CC12CC3(O)CCC1C23,2.59494,1.68246,1.27414,1.1576,81.71,-0.2392,0.0773,0.3165,1074.9959,0.183305,-387.081075,-387.07291,-387.071966,-387.112994,33.443,-2032.529261396,-2046.070278107,-2057.925178135,-1889.9328612181 -gdb_70910,CC12CC3(O)CCN1C23,2.70761,1.6923,1.3026,2.0119,78.13,-0.2317,0.0713,0.303,1043.8349,0.171428,-403.120515,-403.112467,-403.111523,-403.152378,32.623,-1908.6740450121,-1921.399300023,-1932.661204046,-1772.419878297 -gdb_70911,CC12CC3(O)COC1C23,2.73529,1.69082,1.2937,2.4062,74.51,-0.2266,0.068,0.2946,1028.6594,0.159206,-422.997387,-422.98949,-422.988545,-423.029126,31.896,-1843.6810553551,-1855.612511481,-1866.28079199,-1714.0866416571 -gdb_70912,CC12OC3(C)CCC1C23,2.52512,1.81964,1.32738,1.4619,81.75,-0.2171,0.0898,0.3069,1057.8353,0.182566,-387.08155,-387.073298,-387.072354,-387.113615,33.318,-2032.827328171,-2046.3137515991,-2058.168651627,-1890.322544307 -gdb_70913,CC12OC3(C)COC1C23,2.61687,1.84029,1.34929,2.1271,74.69,-0.2109,0.0838,0.2948,1013.3289,0.158397,-422.994082,-422.986089,-422.985145,-423.025978,31.765,-1841.6071381101,-1853.478353372,-1864.14726139,-1712.1112433251 -gdb_70914,OC12CC3(O)CCC1C23,2.61767,1.70872,1.28744,2.4783,74.07,-0.2447,0.0728,0.3175,1021.3532,0.159667,-423.003535,-422.995681,-422.994737,-423.035148,32.303,-1847.5389806871,-1859.4974197,-1870.166327718,-1717.865500855 -gdb_70915,OC12CC3(O)COC1C23,2.75647,1.7187,1.30778,1.3599,66.82,-0.2268,0.0664,0.2932,974.7714,0.135617,-458.919665,-458.912096,-458.911152,-458.951075,30.727,-1658.5765680081,-1668.936114089,-1678.419030097,-1541.890641949 -gdb_70916,CC12CC3(C1)C=CCC23,3.43384,1.48154,1.26425,0.2611,88.45,-0.2317,0.0168,0.2485,1078.5157,0.184315,-349.8965,-349.889068,-349.888124,-349.927708,31.492,-2053.382640484,-2067.3842488011,-2079.239148829,-1910.5961050791 -gdb_70917,CC12CC3(C1)N=COC23,3.63776,1.55894,1.34188,1.9113,75.84,-0.2518,0.0063,0.2581,988.1826,0.149137,-401.880507,-401.873522,-401.872578,-401.911439,28.762,-1758.4094848541,-1770.024676444,-1780.100588457,-1634.942069032 -gdb_70918,CC12CC3(O1)C=CCC23,3.49953,1.56533,1.32552,1.6234,80.99,-0.2257,0.0008,0.2264,1017.2037,0.159488,-385.820172,-385.812785,-385.811841,-385.851385,30.637,-1869.1529006831,-1881.4050139081,-1892.073921926,-1739.484440923 -gdb_70919,OC12CC3(C1)C=CCC23,3.46424,1.51272,1.2854,1.2177,80.81,-0.2316,0.0136,0.2452,1020.5002,0.160831,-385.823813,-385.816683,-385.815738,-385.854745,30.288,-1871.437660952,-1883.85104399,-1894.519324499,-1741.5928711631 -gdb_70920,OC12CC3(C1)N=COC23,3.67135,1.59394,1.36631,1.7036,68.35,-0.2515,0.0019,0.2533,931.0449,0.125532,-437.805502,-437.798799,-437.797855,-437.836179,27.583,-1575.00993946,-1585.024355591,-1593.914275594,-1464.4974469431 -gdb_70921,CC12CC3(C1)CC=CC23,3.42655,1.49225,1.2743,0.0862,88.63,-0.2364,0.0187,0.2551,1075.0719,0.184199,-349.899809,-349.892378,-349.891434,-349.931015,31.424,-2055.459067765,-2069.4613035911,-2081.316203619,-1912.6712773421 -gdb_70922,CC12CC3(C1)OC=NC23,3.6419,1.5467,1.33637,1.7117,75.75,-0.2519,0.0074,0.2593,991.485,0.149145,-401.878674,-401.871695,-401.87075,-401.909597,28.76,-1757.2592608571,-1768.8782175011,-1778.953502005,-1633.7861974541 -gdb_70923,CC12CC3(CC=CC13)O2,3.65418,1.49255,1.29531,1.8341,81.12,-0.2273,0.0067,0.234,1033.5638,0.159269,-385.808213,-385.800814,-385.79987,-385.839428,30.691,-1861.6485205521,-1873.8931036691,-1884.562011687,-1731.9813158101 -gdb_70924,OC12CC3(C1)CC=CC23,3.45732,1.52354,1.29564,1.3603,80.71,-0.2414,0.0166,0.258,1016.8516,0.160753,-385.826918,-385.819789,-385.818845,-385.857852,30.2,-1873.386076397,-1885.800086944,-1896.468994962,-1743.5425416261 -gdb_70925,OC12CC3(C1)OC=NC23,3.67318,1.58094,1.36017,2.5375,68.17,-0.2547,0.0033,0.258,934.2335,0.125475,-437.802093,-437.79538,-437.794436,-437.832788,27.611,-1572.8707612791,-1582.87890232,-1591.768822323,-1462.369563924 -gdb_70926,CC12CC3(C1)CCCC23,3.20202,1.43376,1.21939,0.1484,90.05,-0.2584,0.0876,0.3459,1141.771,0.208112,-351.11114,-351.103116,-351.102172,-351.143344,33.124,-2187.72855233,-2203.1357808071,-2216.176672845,-2032.1960541171 -gdb_70927,CC12CC3(C1)CCOC23,3.3082,1.49347,1.26785,1.3405,83.09,-0.2437,0.093,0.3367,1079.9478,0.184026,-387.03124,-387.023455,-387.02251,-387.063194,31.563,-2001.2573503811,-2015.0368205121,-2026.891093031,-1858.6829130181 -gdb_70928,CC12CC3(C1)COCC23,3.36074,1.44181,1.23773,1.814,83.01,-0.2399,0.0921,0.332,1090.4344,0.184288,-387.026341,-387.018601,-387.017657,-387.058248,31.431,-1998.1831837901,-2011.9908918261,-2023.845791854,-1855.5792535041 -gdb_70929,CC12CC3(C1)OCCC23,3.3899,1.44289,1.2415,1.6121,82.79,-0.2377,0.0883,0.326,1093.4671,0.184047,-387.028918,-387.021172,-387.020228,-387.060906,31.645,-1999.800274483,-2013.604217465,-2025.459117493,-1857.247172426 -gdb_70930,CC12CC3(C1)OCOC23,3.49126,1.50518,1.294,1.1458,75.47,-0.2449,0.079,0.3239,1031.2852,0.159822,-422.948129,-422.940547,-422.939603,-422.980099,30.159,-1812.7712170331,-1824.900338494,-1835.569246512,-1683.3217579141 -gdb_70931,CC12CC3(CCCC13)O2,3.40493,1.42687,1.23298,1.9684,82.65,-0.2263,0.0792,0.3055,1103.6623,0.183208,-387.02199,-387.013993,-387.013049,-387.054259,32.383,-1995.4528921311,-2009.0993303541,-2020.954230382,-1853.0761201031 -gdb_70932,CC12CC3(CCOC13)O2,3.51659,1.48364,1.28357,1.1588,75.82,-0.2348,0.0624,0.2972,1041.5987,0.159034,-422.937933,-422.930188,-422.929244,-422.969863,30.842,-1806.3731352691,-1818.3999727631,-1829.068880781,-1676.89857579 -gdb_70933,CC12CC3(COCC13)O2,3.57897,1.43644,1.25433,1.7221,75.74,-0.2398,0.0712,0.311,1051.1982,0.159247,-422.933886,-422.926166,-422.925222,-422.965816,30.743,-1803.833606346,-1815.8761315651,-1826.5450395831,-1674.3590468671 -gdb_70934,OC12CC3(C1)CCCC23,3.23089,1.46248,1.2395,1.2585,82.27,-0.2517,0.0808,0.3324,1082.4208,0.184748,-387.038261,-387.030586,-387.029642,-387.070047,31.861,-2005.66309107,-2019.5115871911,-2031.366487219,-1862.983232195 -gdb_70935,OC12CC3(C1)CCOC23,3.3464,1.5214,1.28802,2.5918,75.28,-0.2475,0.0779,0.3254,1022.4616,0.160553,-422.957236,-422.949761,-422.948816,-422.988906,30.323,-1818.4859414961,-1830.6822064201,-1841.350486929,-1688.848229677 -gdb_70936,OC12CC3(C1)COCC23,3.38926,1.47256,1.25944,2.1813,75.31,-0.2434,0.0748,0.3182,1031.0201,0.160868,-422.953157,-422.945744,-422.9448,-422.984722,30.183,-1815.926332285,-1828.161502767,-1838.830410785,-1686.222732021 -gdb_70937,OC12CC3(C1)OCCC23,3.41636,1.47228,1.26108,0.8943,75.04,-0.2357,0.0717,0.3074,1034.6953,0.160507,-422.953075,-422.945604,-422.94466,-422.984897,30.46,-1815.8748765471,-1828.073651507,-1838.742559525,-1686.332546096 -gdb_70938,OC12CC3(C1)OCOC23,3.52661,1.53501,1.31476,1.5744,67.81,-0.2459,0.0634,0.3093,973.9854,0.136193,-458.871561,-458.864246,-458.863301,-458.903347,28.991,-1628.3908750721,-1638.909808439,-1648.392096938,-1511.940892397 -gdb_70939,CC12CC3(C=O)C1CC23,3.52573,1.31498,1.09407,3.1876,81.86,-0.2416,-0.0243,0.2173,1139.4644,0.158305,-385.832439,-385.824315,-385.823371,-385.865002,31.394,-1876.8505535861,-1888.6401926781,-1899.309100696,-1748.0292309761 -gdb_70940,CC12CC3(C=O)C1CN23,3.68796,1.3392,1.12556,3.2621,78.03,-0.2419,-0.0375,0.2044,1102.6458,0.146276,-401.863252,-401.855157,-401.854213,-401.895878,30.855,-1747.5818170591,-1758.5004736591,-1768.576385672,-1625.177401483 -gdb_70941,CC12CC3(C=O)C1OC23,3.64647,1.30877,1.08685,2.6113,74.04,-0.2351,-0.0334,0.2016,1111.7431,0.133862,-421.744593,-421.736599,-421.735654,-421.777186,30.227,-1685.3931651231,-1695.4866473881,-1704.9689358871,-1569.705605883 -gdb_70942,CC12NC3(C=O)C1NC23,3.76711,1.36849,1.15179,1.9741,74.15,-0.2324,-0.044,0.1884,1068.2587,0.135232,-417.901522,-417.893552,-417.892608,-417.934072,30.114,-1622.992415145,-1633.100330117,-1642.583246125,-1506.917682852 -gdb_70943,CC12NC3(C=O)C1OC23,3.52546,1.35925,1.10869,2.7642,70.59,-0.2407,-0.0401,0.2006,1081.2794,0.122135,-437.777066,-437.769184,-437.76824,-437.809571,29.622,-1557.166093536,-1566.440676556,-1575.330596559,-1447.800687471 -gdb_70944,CC12OC3(C=O)C1CC23,3.37248,1.40728,1.13666,4.4126,74.44,-0.2433,-0.0347,0.2086,1083.2106,0.133656,-421.746419,-421.738457,-421.737513,-421.778873,30.305,-1686.5389965571,-1696.6525591101,-1706.135475118,-1570.764213566 -gdb_70945,CC12OC3(C=O)C1NC23,3.42766,1.39831,1.12825,3.1037,70.84,-0.2406,-0.043,0.1976,1070.1779,0.122048,-437.777379,-437.769505,-437.768561,-437.809837,29.651,-1557.3625038531,-1566.642106945,-1575.532026948,-1447.9676048651 -gdb_70946,CC12OC3(C=O)C1OC23,3.43098,1.4019,1.12496,3.0185,67.03,-0.2464,-0.0455,0.2009,1057.8632,0.108921,-457.653598,-457.645769,-457.644825,-457.68607,29.172,-1491.9597508191,-1500.379039072,-1508.6759630701,-1389.31120109 -gdb_70947,OC12CC3(C=O)C1CC23,3.57974,1.33355,1.10817,2.5448,74.43,-0.248,-0.0269,0.2212,1081.6891,0.134914,-421.75912,-421.751319,-421.750375,-421.791385,30.114,-1694.5089883661,-1704.7235798681,-1714.206495876,-1578.6156061741 -gdb_70948,OC12CC3(C=O)C1NC23,3.81321,1.3693,1.15722,1.5086,70.29,-0.2369,-0.0386,0.1983,1032.8064,0.123532,-437.793716,-437.786083,-437.785139,-437.825882,29.292,-1567.6141183861,-1577.0449511471,-1585.93487115,-1458.03598677 -gdb_70949,OC12CC3(C=O)C1OC23,3.649,1.33348,1.1,2.4605,66.7,-0.2395,-0.0358,0.2037,1054.5935,0.11029,-457.668205,-457.660499,-457.659555,-457.700541,29.008,-1501.1257747821,-1509.6222466421,-1517.9191706401,-1398.391883829 -gdb_70950,CC12CC3(C1)NC(=O)C23,3.37133,1.38066,1.1797,3.5133,78.12,-0.2462,0.0028,0.249,1082.5513,0.147728,-401.856925,-401.849392,-401.848448,-401.888549,30.481,-1743.611567616,-1754.8828842741,-1764.958796287,-1620.5783880221 -gdb_70951,CC12CC3(C1)OC(=N)C23,3.44123,1.3886,1.19311,2.8774,79.17,-0.261,0.009,0.27,1080.2151,0.147176,-401.828353,-401.820793,-401.819849,-401.859982,30.602,-1725.6823804681,-1736.936754383,-1747.012666396,-1602.6523384191 -gdb_70952,CC12CC3(C1)OC(=O)C23,3.49937,1.36799,1.18409,4.5062,73.78,-0.2646,-0.0092,0.2553,1066.4589,0.135097,-421.73169,-421.724262,-421.723318,-421.763283,29.641,-1677.2964164961,-1687.7450688551,-1697.2279848631,-1560.9813482561 -gdb_70953,CC12CC3(CC(=O)C13)C2,3.12616,1.42418,1.17976,2.7758,82,-0.2395,-0.0217,0.2177,1098.1328,0.158385,-385.800441,-385.792637,-385.791692,-385.832386,31.429,-1856.771520604,-1868.7619625761,-1879.430243085,-1727.5623974321 -gdb_70954,CC12CC3(CC(=O)C13)O2,1.91733,1.7077,0.95368,4.2405,78.47,-0.2447,-0.0575,0.1872,1207.1167,0.135003,-421.892279,-421.883863,-421.882919,-421.925686,31.218,-1778.067459297,-1787.8961327641,-1797.3790487721,-1662.8906923831 -gdb_70955,OC12CC3(C1)NC(=O)C23,3.40468,1.40978,1.20102,4.334,70.35,-0.2468,-0.0009,0.2459,1023.4732,0.124146,-437.782226,-437.77493,-437.773985,-437.813693,29.297,-1560.404039976,-1570.0463432701,-1578.935635764,-1450.387279569 -gdb_70956,OC12CC3(C1)OC(=N)C23,3.47418,1.41624,1.21358,3.2825,71.61,-0.2629,0.0054,0.2684,1021.9105,0.123397,-437.752611,-437.745206,-437.744262,-437.784259,29.494,-1541.8203609411,-1551.3942657541,-1560.284185757,-1431.9171796631 -gdb_70957,OC12CC3(C1)OC(=O)C23,3.53099,1.39605,1.20501,4.5207,66.24,-0.2702,-0.0133,0.2569,1007.61,0.111322,-457.655691,-457.648394,-457.647449,-457.687403,28.512,-1493.2731271561,-1502.0262501971,-1510.3225466861,-1390.1476705871 -gdb_70958,OC12CC3(CC(=O)C13)C2,3.16697,1.45142,1.20005,3.5684,74.19,-0.2408,-0.0252,0.2156,1039.987,0.134822,-421.727403,-421.719858,-421.718914,-421.759143,30.228,-1674.6062854131,-1684.9815192191,-1694.464435227,-1558.3834609961 -gdb_70959,CC12CC3(CC1C23)C#C,3.91825,1.22946,1.10322,0.9106,87.37,-0.2414,0.0408,0.2822,1159.803,0.15851,-348.679778,-348.671654,-348.67071,-348.711873,32.786,-1917.7302549,-1929.5205215011,-1940.189429519,-1788.8712817501 -gdb_70960,CC12CC3(CC1C23)C#N,3.91492,1.23631,1.10849,4.5044,81.36,-0.2656,0.02,0.2856,1131.2654,0.148397,-364.787418,-364.779671,-364.778727,-364.819332,30.6,-1836.6711523161,-1847.8088095571,-1857.88472157,-1714.075974004 -gdb_70961,CC12CC3(CC1N23)C#C,3.88799,1.27845,1.14066,1.7974,83.66,-0.2434,0.0204,0.2638,1119.6791,0.146954,-364.730748,-364.722724,-364.72178,-364.762818,31.872,-1801.1102172861,-1812.0740545341,-1822.149966547,-1678.6129303781 -gdb_70962,CC12CC3(CC1N23)C#N,3.88909,1.28568,1.14596,4.9441,77.63,-0.2643,-0.0012,0.2631,1092.0565,0.136732,-380.835915,-380.828258,-380.827314,-380.867801,29.758,-1718.4992849451,-1728.8042377431,-1738.287153751,-1602.2639103481 -gdb_70963,CC12CC3(CN1C23)C#C,4.15472,1.22366,1.10774,1.2241,83.67,-0.2337,0.0307,0.2644,1139.0476,0.146768,-364.71985,-364.711827,-364.710883,-364.75193,31.916,-1794.2716242041,-1805.2360889611,-1815.312000974,-1671.7806123861 -gdb_70964,CC12CC3(CN1C23)C#N,4.1467,1.23036,1.11267,3.3531,77.82,-0.2573,0.0089,0.2663,1110.7612,0.13657,-380.826218,-380.818561,-380.817617,-380.85812,29.785,-1712.414330172,-1722.7192829701,-1732.202198978,-1596.188995719 -gdb_70965,CC12CC3(NC1C23)C#N,4.15643,1.23411,1.1201,4.417,77.75,-0.2362,0.0057,0.2419,1107.5427,0.136763,-380.815403,-380.807759,-380.806815,-380.847252,29.987,-1705.627820337,-1715.940930752,-1725.42384676,-1589.3692279071 -gdb_70966,CC12CC3(OC1C23)C#C,4.30081,1.2299,1.12177,2.0181,79.74,-0.2324,0.0166,0.249,1117.6667,0.13402,-384.590334,-384.582414,-384.58147,-384.622331,31.41,-1725.270107055,-1735.4106524951,-1744.893568503,-1609.464576123 -gdb_70967,CC12CC3(OC1C23)C#N,4.30252,1.23557,1.12658,4.9723,73.83,-0.2539,-0.0062,0.2477,1090.3033,0.123677,-400.694171,-400.686594,-400.68565,-400.726005,29.38,-1641.824587744,-1651.2911885181,-1660.181108521,-1532.294146812 -gdb_70968,CC12NC3(CC1C23)C#N,3.84659,1.29115,1.13867,4.4317,77.84,-0.2358,0.0078,0.2436,1093.375,0.136783,-380.817768,-380.81014,-380.809196,-380.849609,29.971,-1707.111879122,-1717.4350296811,-1726.917945689,-1590.84826662 -gdb_70969,CC12OC3(CC1C23)C#C,3.81807,1.32351,1.15501,1.7785,79.85,-0.2332,0.0191,0.2523,1093.1837,0.134016,-384.594767,-384.586858,-384.585914,-384.62676,31.431,-1728.051854452,-1738.199302491,-1747.682218499,-1612.243813484 -gdb_70970,CC12OC3(CC1C23)C#N,3.81483,1.33102,1.16036,4.8599,73.98,-0.2544,-0.0035,0.251,1066.1335,0.123689,-400.69878,-400.691218,-400.690274,-400.730607,29.382,-1644.7167767251,-1654.192790134,-1663.082710137,-1535.18194323 -gdb_70971,OC12CC3(CC1C23)C#C,3.97578,1.2423,1.1148,1.4169,79.47,-0.2473,0.0389,0.2862,1102.7142,0.134907,-384.600636,-384.592851,-384.591907,-384.632392,31.608,-1731.7347047731,-1741.959963928,-1751.442879936,-1615.7779441721 -gdb_70972,OC12CC3(CC1C23)C#N,3.97396,1.24958,1.1204,4.7018,73.63,-0.2669,0.0179,0.2848,1074.3116,0.124777,-400.707761,-400.70036,-400.699415,-400.739328,29.41,-1650.3524350541,-1659.9294774121,-1668.818769906,-1540.6544492191 -gdb_70973,OC12CC3(NC1C23)C#N,4.21227,1.24851,1.13279,4.0972,69.99,-0.2379,0.0015,0.2394,1050.039,0.113156,-416.735618,-416.728334,-416.72739,-416.767102,28.772,-1519.228781923,-1527.990062581,-1536.286986579,-1415.8560868081 -gdb_70974,OC12CC3(OC1C23)C#C,4.3496,1.24415,1.134,0.9685,71.78,-0.2278,0.0123,0.2401,1060.0146,0.11043,-420.510452,-420.502887,-420.501943,-420.542083,30.209,-1538.810200268,-1547.395778406,-1555.692702404,-1435.889939142 -gdb_70975,OC12CC3(OC1C23)C#N,4.35241,1.25033,1.13924,4.556,66.06,-0.2489,-0.0109,0.238,1032.7659,0.100073,-436.613722,-436.606509,-436.605565,-436.645179,28.161,-1455.0088833541,-1462.9261644071,-1470.6300924,-1358.356809629 -gdb_70976,CC12CC3(CC1C23)C=O,3.45305,1.28798,1.10001,2.9361,80.84,-0.2469,-0.0277,0.2191,1147.3113,0.158578,-385.855515,-385.847369,-385.846425,-385.888235,31.516,-1891.3309512701,-1903.1067851641,-1913.775693182,-1762.6081475731 -gdb_70977,CC12CC3(CC1N23)C=O,3.54881,1.3147,1.12968,2.9429,76.71,-0.2519,-0.0386,0.2133,1112.6077,0.146961,-401.90655,-401.898467,-401.897523,-401.939325,30.691,-1774.751701741,-1785.6778884491,-1795.753800462,-1652.4407850061 -gdb_70978,CC12CC3(CN1C23)C=O,3.67058,1.27211,1.10064,1.2805,76.95,-0.2405,-0.0376,0.2029,1128.9713,0.146781,-401.894046,-401.885983,-401.885039,-401.926815,30.706,-1766.905329205,-1777.8440660931,-1787.919978106,-1644.590647416 -gdb_70979,CC12CC3(OC1C23)C=O,3.63628,1.30056,1.13076,2.7427,73.03,-0.2403,-0.0424,0.1979,1100.9225,0.133802,-421.767643,-421.759574,-421.75863,-421.800599,30.379,-1699.8572475731,-1709.903666663,-1719.386582671,-1584.3974741 -gdb_70980,CC12OC3(CC1C23)C=O,3.97087,1.27114,1.1407,2.8631,73.22,-0.2414,-0.0423,0.1991,1096.1162,0.133778,-421.771945,-421.763876,-421.762931,-421.804903,30.405,-1702.5567912911,-1712.603210381,-1722.08549888,-1587.0982728361 -gdb_70981,OC12CC3(CC1C23)C=O,3.49313,1.30443,1.11276,3.2518,73.15,-0.2474,-0.0309,0.2165,1089.7413,0.13497,-421.776607,-421.768803,-421.767858,-421.808982,30.329,-1705.4822382491,-1715.6949472241,-1725.177235723,-1589.6578820471 -gdb_70982,OC12CC3(NC1C23)C=O,3.61584,1.28815,1.15801,2.6394,69.22,-0.2263,-0.0378,0.1885,1060.0188,0.123275,-437.806141,-437.798377,-437.797433,-437.838648,29.733,-1575.4109177111,-1584.7595467931,-1593.649466796,-1466.046766664 -gdb_70983,OC12CC3(OC1C23)C=O,3.67871,1.31681,1.1429,2.742,65.39,-0.2352,-0.0449,0.1903,1043.5671,0.110239,-457.688009,-457.680322,-457.679378,-457.720464,29.153,-1513.5529630181,-1522.061357549,-1530.358281547,-1410.893745636 -gdb_70984,CC12CC3(CCC13)C=C2,3.08218,1.56291,1.445,0.2108,88.44,-0.2142,0.0134,0.2276,1032.106,0.183182,-349.856096,-349.848591,-349.847647,-349.887215,32.204,-2028.028766848,-2041.9845670081,-2053.839467036,-1885.1863831421 -gdb_70985,CC12CC3(COC13)C=C2,3.12673,1.60874,1.47067,1.8288,80.69,-0.2227,0.0068,0.2295,984.926,0.15895,-385.763501,-385.756142,-385.755197,-385.794598,30.814,-1833.5913381441,-1845.8610216211,-1856.52930213,-1703.8500873401 -gdb_70986,CC12CC3(OCC13)C=C2,3.21248,1.57552,1.44858,2.0395,80.32,-0.2266,0.0045,0.2311,989.2364,0.159033,-385.762318,-385.755001,-385.754057,-385.793331,30.891,-1832.848994997,-1845.145033852,-1855.81394187,-1703.0550334371 -gdb_70987,CC12NC3(COC13)C=C2,3.23371,1.62211,1.48216,1.5772,76.95,-0.2205,-0.0073,0.2132,961.3429,0.147268,-401.79472,-401.787428,-401.786484,-401.825787,30.32,-1704.577370271,-1715.999916598,-1726.075828611,-1581.194668164 -gdb_70988,CC12OC3(CCC13)C=C2,3.23098,1.60076,1.46513,1.8538,80.62,-0.2246,-0.0047,0.2199,988.3662,0.158419,-385.764929,-385.757491,-385.756547,-385.796045,31.347,-1834.487420996,-1846.707531262,-1857.37643928,-1704.758092863 -gdb_70989,CC12OC3(CNC13)C=C2,3.27629,1.61047,1.4685,1.6405,77.12,-0.2191,-0.0142,0.2049,966.1721,0.146784,-401.792799,-401.785383,-401.784439,-401.82395,30.825,-1703.3719254821,-1714.716660693,-1724.792572706,-1580.041934131 -gdb_70990,CC12OC3(COC13)C=C2,3.30722,1.63016,1.47496,0.6112,73.47,-0.2416,-0.016,0.2257,946.8728,0.133968,-421.668531,-421.661194,-421.660249,-421.699681,30.051,-1637.663575565,-1648.169331243,-1657.651619742,-1521.070520838 -gdb_70991,OC12CC3(CCC13)C=C2,3.11006,1.59427,1.47278,1.1569,80.74,-0.2183,0.0079,0.2262,976.8108,0.159503,-385.782394,-385.775137,-385.774193,-385.813299,31.094,-1845.4468656811,-1857.780555076,-1868.449463094,-1715.585133149 -gdb_70992,OC12CC3(COC13)C=C2,3.15967,1.64071,1.50159,2.573,73.1,-0.2272,0.0006,0.2278,930.0515,0.135146,-421.689502,-421.682304,-421.68136,-421.720555,29.759,-1650.8230668041,-1661.4160462331,-1670.898962241,-1534.1691437041 -gdb_70993,OC12CC3(OCC13)C=C2,3.24273,1.60665,1.47771,2.1224,72.87,-0.2295,-0.0011,0.2284,934.057,0.135307,-421.687409,-421.680335,-421.679391,-421.718222,29.78,-1649.5096904671,-1660.180481012,-1669.66339702,-1532.705165207 -gdb_70994,CC12CC3(CC1)OCC23,2.98945,1.53981,1.38353,2.0493,82.74,-0.2335,0.0604,0.2938,1043.8423,0.183825,-386.989383,-386.981846,-386.980902,-387.020649,31.849,-1974.991706168,-1988.9267985311,-2000.781698559,-1831.9855426131 -gdb_70995,CC12CC3(CCC13)CC2,2.87298,1.52859,1.38609,0.102,90.71,-0.227,0.0819,0.3089,1085.6042,0.208121,-351.083011,-351.075324,-351.07438,-351.114337,33.069,-2170.077351669,-2185.6960506791,-2198.736942717,-2013.993900554 -gdb_70996,CC12CC3(CCC13)CO2,3.05263,1.54025,1.4235,1.4507,83.58,-0.2271,0.0701,0.2972,1037.4708,0.183684,-387.004298,-386.996778,-386.995833,-387.035554,31.795,-1984.3510029031,-1998.2967629191,-2010.151035438,-1841.3385642581 -gdb_70997,CC12CC3(CCC13)OC2,3.054,1.55887,1.4461,1.6332,83.59,-0.2196,0.0804,0.3,1029.4553,0.183473,-387.009152,-387.001604,-387.00066,-387.040396,31.901,-1987.396931589,-2001.3251213531,-2013.180021381,-1844.3769628361 -gdb_70998,CC12CC3(CO1)OCC23,3.18782,1.54693,1.41947,1.3886,75.83,-0.237,0.0443,0.2813,996.7801,0.159438,-422.908693,-422.901341,-422.900397,-422.939871,30.523,-1788.0247721091,-1800.2982206401,-1810.9671286581,-1658.078325862 -gdb_70999,CC12CC3(COC13)CC2,2.91787,1.57274,1.41556,1.8504,83.01,-0.24,0.0582,0.2982,1035.7829,0.183842,-386.991841,-386.984279,-386.983335,-387.023164,31.725,-1976.5341232901,-1990.4535279281,-2002.308427956,-1833.5637277481 -gdb_71000,CC12CC3(COC13)CO2,3.10632,1.58155,1.45248,2.2282,76,-0.2326,0.045,0.2776,988.7825,0.159442,-422.912272,-422.904905,-422.903961,-422.943493,30.381,-1790.27062682,-1802.534662716,-1813.203570734,-1660.35116346 -gdb_71001,CC12CC3(COC13)OC2,3.06547,1.61482,1.47106,2.5215,76.15,-0.2293,0.0527,0.282,982.1453,0.159184,-422.912992,-422.905602,-422.904658,-422.944221,30.443,-1790.7224333,-1802.9720364891,-1813.640944507,-1660.8079900121 -gdb_71002,CC12CCC3(CCC13)O2,2.99858,1.5669,1.40303,1.6997,83.28,-0.2286,0.0646,0.2931,1042.2032,0.183134,-386.997281,-386.989593,-386.988649,-387.028676,32.362,-1979.9477722501,-1993.7881107541,-2005.643010782,-1837.0225573561 -gdb_71003,CC12CCC3(COC13)O2,3.06409,1.59587,1.41751,0.6963,76.06,-0.2436,0.0315,0.2751,998.3079,0.158738,-422.900427,-422.89285,-422.891906,-422.931832,31.063,-1782.837782715,-1794.9700417211,-1805.638949739,-1653.0337810111 -gdb_71004,OC12CC3(CC1)OCC23,3.07212,1.54665,1.39608,2.3984,75.39,-0.2317,0.059,0.2908,993.0328,0.160214,-422.916174,-422.908917,-422.907972,-422.947205,30.653,-1792.7191669381,-1805.052228824,-1815.720509333,-1662.680476868 -gdb_71005,OC12CC3(CCC13)CC2,2.9051,1.55476,1.41082,1.2602,83.12,-0.2319,0.077,0.309,1030.6861,0.184419,-387.010036,-387.00256,-387.001615,-387.041209,31.994,-1987.9516495451,-2001.925019957,-2013.779292476,-1844.8871276531 -gdb_71006,OC12CC3(CCC13)OC2,3.07565,1.5896,1.4727,0.9977,76.11,-0.2258,0.0605,0.2862,974.8059,0.159855,-422.933622,-422.926352,-422.925408,-422.964616,30.734,-1803.6679439701,-1815.9928482391,-1826.661756257,-1673.6060360671 -gdb_71007,OC12CC3(COC13)CC2,2.95948,1.59646,1.44172,2.5438,75.54,-0.2453,0.0571,0.3024,981.7909,0.159941,-422.91891,-422.911409,-422.910464,-422.950434,30.732,-1794.436031562,-1806.6159812521,-1817.284261761,-1664.706703429 -gdb_71008,OC12CC3(COC13)OC2,3.08902,1.64814,1.5018,2.5779,68.81,-0.2366,0.0483,0.2848,927.6173,0.135514,-458.837165,-458.830037,-458.829093,-458.868164,29.284,-1606.8070755081,-1617.4433530581,-1626.9262690661,-1489.8632432501 -gdb_71009,CC12CC3(C1)OCC3C2,3.68874,1.41316,1.27409,1.9723,82.28,-0.2394,0.0813,0.3207,1072.443,0.184352,-387.03425,-387.026825,-387.025881,-387.065437,31.41,-2003.146152471,-2017.151525842,-2029.00642587,-1860.090415705 -gdb_71010,CC12CC3(C1)OCC3O2,3.79833,1.47488,1.33152,1.143,75.34,-0.241,0.058,0.299,1012.8117,0.159851,-422.948632,-422.941403,-422.940459,-422.979689,30.214,-1813.08685406,-1825.437486198,-1836.106394216,-1683.0644792241 -gdb_71011,CC12CC3(CCC3C1)C2,3.56469,1.39187,1.25513,0.1106,90.26,-0.2559,0.0889,0.3448,1122.3415,0.208141,-351.120699,-351.113017,-351.112073,-351.152036,32.982,-2193.726910861,-2209.3487474161,-2222.389639454,-2037.6503623451 -gdb_71012,CC12CC3(CCC3C1)O2,3.54941,1.48166,1.33931,1.4183,82.81,-0.2326,0.0866,0.3192,1054.2923,0.183672,-387.052654,-387.045086,-387.044142,-387.083974,31.878,-2014.6948281071,-2028.6104676911,-2040.465367719,-1871.7225500381 -gdb_71013,CC12CC3(CCC3O1)C2,3.66452,1.45733,1.31308,1.4056,83.04,-0.2345,0.0808,0.3153,1060.6696,0.183899,-387.039308,-387.031843,-387.030899,-387.070501,31.702,-2006.3200929931,-2020.3003660041,-2032.155266032,-1863.2681212811 -gdb_71014,CC12CC3(COC3C1)C2,3.68786,1.41059,1.27593,1.9088,82.71,-0.2436,0.0804,0.324,1072.5465,0.184219,-387.032775,-387.025317,-387.024373,-387.064024,31.358,-2002.2205766961,-2016.20524227,-2028.060142298,-1859.2037454881 -gdb_71015,CC12CC3(COC3C1)O2,3.70038,1.49027,1.34939,2.654,75.48,-0.2416,0.0767,0.3183,1011.2044,0.159589,-422.961476,-422.954133,-422.953189,-422.992701,30.254,-1821.1465796561,-1833.4256757681,-1844.0945837861,-1691.2296263321 -gdb_71016,OC12CC3(C1)OCC3C2,3.72369,1.43421,1.29218,2.4222,74.74,-0.2428,0.0663,0.3091,1015.622,0.160871,-422.95897,-422.951871,-422.950927,-422.989852,30.189,-1819.5740421021,-1832.00625041,-1842.675158428,-1689.441853191 -gdb_71017,OC12CC3(CCC3C1)C2,3.59561,1.41259,1.27279,1.317,82.59,-0.2503,0.0763,0.3266,1064.9545,0.1847,-387.04682,-387.039443,-387.038499,-387.077887,31.772,-2011.0339406011,-2025.069434404,-2036.924334432,-1867.902902755 -gdb_71018,OC12CC3(COC3C1)C2,3.71918,1.43296,1.29485,1.9749,75.14,-0.2442,0.0691,0.3132,1015.2429,0.16077,-422.958564,-422.951427,-422.950483,-422.989518,30.128,-1819.3192734481,-1831.7276364141,-1842.396544432,-1689.232265185 -gdb_71019,CC12CC34C=CC(C13)C24,3.98797,1.64848,1.37549,0.3013,84.04,-0.2135,0.0067,0.2202,974.4734,0.160029,-348.653147,-348.646284,-348.64534,-348.683754,29.347,-1901.019062721,-1913.6006181711,-1924.269526189,-1771.2263561791 -gdb_71020,CC12CC34C=CC(C13)N24,4.03621,1.7131,1.42443,1.5645,80.17,-0.2168,-0.0055,0.2113,938.3134,0.148236,-364.694176,-364.68739,-364.686446,-364.724745,28.681,-1778.1609581381,-1789.9016515281,-1799.977563541,-1654.7217802211 -gdb_71021,CC12CC34N=CN(C13)C24,4.11691,1.71263,1.42405,2.0121,75.27,-0.2351,-0.0225,0.2126,918.952,0.136592,-380.735241,-380.728597,-380.727653,-380.765751,27.639,-1655.325443879,-1666.266063294,-1675.748979302,-1538.2266168981 -gdb_71022,CC12OC34C=CC(C13)C24,4.25231,1.65916,1.40802,1.8329,76.12,-0.2209,-0.005,0.2159,930.4701,0.135331,-384.560386,-384.55364,-384.552696,-384.590936,28.452,-1706.477467523,-1717.354708529,-1726.837624537,-1589.763931068 -gdb_71023,NC12CC34N=CN(C13)C24,4.18798,1.72561,1.436,2.0492,71.41,-0.2355,-0.0237,0.2118,888.4212,0.125779,-396.779445,-396.772977,-396.772033,-396.809745,27.211,-1534.459680371,-1544.6215611171,-1553.51148112,-1423.606450467 -gdb_71024,OC12CC34C=CC(C13)C24,4.05126,1.67573,1.39641,1.3303,76.16,-0.2146,0.0029,0.2175,919.7044,0.136634,-384.578999,-384.572464,-384.57152,-384.609293,28.095,-1718.1572925401,-1729.1669379451,-1738.649853953,-1601.2831137811 -gdb_71025,OC12CC34N=CN(C13)C24,4.19301,1.74038,1.44625,2.1372,67.63,-0.241,-0.0276,0.2134,865.1832,0.113038,-416.658273,-416.651949,-416.651004,-416.68848,26.397,-1470.694098318,-1480.0577876161,-1488.354084105,-1366.5200742101 -gdb_71026,CC12CC34CCC(C13)C24,3.69957,1.58858,1.32054,0.04,87.01,-0.2614,0.1026,0.364,1037.7102,0.184472,-349.886742,-349.879546,-349.878602,-349.917739,30.456,-2047.2594076621,-2061.4091081031,-2073.264008131,-1904.340467858 -gdb_71027,CC12CC34CCC(C13)N24,3.74329,1.65206,1.36881,1.5082,83.29,-0.2234,0.0996,0.323,999.287,0.172616,-365.929189,-365.922049,-365.921105,-365.960163,29.867,-1925.2911108411,-1938.5867715331,-1949.848675556,-1788.7351122971 -gdb_71028,CC12CC34CCN(C13)C24,3.73024,1.64228,1.34904,1.392,83.06,-0.2145,0.0874,0.3019,1005.8004,0.172729,-365.9154,-365.908307,-365.907363,-365.946328,29.748,-1916.63838924,-1929.9635428551,-1941.225446878,-1780.0535252821 -gdb_71029,CC12CC34COC(C13)C24,3.87042,1.602,1.34439,1.799,79.32,-0.2361,0.0922,0.3283,988.2777,0.160554,-385.801731,-385.794821,-385.793877,-385.832518,28.934,-1857.5810072141,-1870.1324422321,-1880.80135025,-1727.6452286201 -gdb_71030,CC12CC34OCC(C13)C24,3.86634,1.61912,1.35519,1.6166,79.2,-0.2263,0.0919,0.3181,984.8417,0.160192,-385.797254,-385.790317,-385.789373,-385.828043,29.121,-1854.7716494211,-1867.3061416961,-1877.975049714,-1724.837125845 -gdb_71031,CC12NC34CCN(C13)C24,3.86315,1.64102,1.36275,1.195,79.26,-0.2127,0.0644,0.2772,982.9299,0.161109,-381.94463,-381.937643,-381.936699,-381.975483,29.188,-1786.3763059661,-1798.878795282,-1809.5477033,-1656.1217528 -gdb_71032,CC12OC34CCC(C13)C24,3.91723,1.60169,1.35167,1.9199,78.97,-0.2242,0.0826,0.3068,992.0902,0.159904,-385.795815,-385.788745,-385.787801,-385.826746,29.535,-1853.8686639701,-1866.319697548,-1876.988605566,-1724.023246672 -gdb_71033,CC12OC34CCN(C13)C24,3.95971,1.64531,1.37548,0.7183,75.24,-0.2248,0.059,0.2838,963.3953,0.147914,-401.819788,-401.812813,-401.811869,-401.850652,28.886,-1720.3077658831,-1731.929232563,-1742.005144576,-1596.7976794491 -gdb_71034,CC12OC34COC(C13)C24,4.11227,1.61395,1.37566,1.4298,71.52,-0.2324,0.0672,0.2996,943.4255,0.135786,-421.707193,-421.700381,-421.699437,-421.737935,28.113,-1661.9243285231,-1672.759526426,-1682.242442434,-1545.0752501241 -gdb_71035,OC12CC34CCC(C13)C24,3.75927,1.6122,1.33916,1.3577,79.17,-0.2483,0.0822,0.3306,982.1651,0.16108,-385.813072,-385.806194,-385.805249,-385.843776,29.197,-1864.697586783,-1877.269102089,-1887.937382598,-1734.709724942 -gdb_71036,OC12CC34CCN(C13)C24,3.83514,1.65477,1.36293,1.1916,75,-0.2224,0.0828,0.3052,952.1214,0.1494,-401.841644,-401.834945,-401.834001,-401.872181,28.397,-1734.022602587,-1745.8172617511,-1755.893173764,-1610.30732071 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-gdb_71085,CC12CC3C(O1)C(=O)C23,3.0864,1.63351,1.44788,3.3239,72.05,-0.2259,-0.0171,0.2088,953.7776,0.136261,-421.800427,-421.793363,-421.792419,-421.831642,28.592,-1720.4295026291,-1731.1065682641,-1740.589484272,-1603.877235987 -gdb_71086,CC12CC3C(O1)C2C3=O,3.22793,1.54712,1.42597,1.8965,71.38,-0.2347,-0.0163,0.2184,963.5815,0.136358,-421.805196,-421.79814,-421.797196,-421.836405,28.553,-1723.4220930501,-1734.1041787571,-1743.587094765,-1606.8660613541 -gdb_71087,CC12CN3C(C1)C(=O)C23,3.00599,1.6082,1.42739,3.6098,75.32,-0.2428,-0.021,0.2218,978.4297,0.148918,-401.911412,-401.904276,-401.903332,-401.942662,29.007,-1777.802650499,-1789.32308823,-1799.399000243,-1654.534782539 -gdb_71088,OC12CC3C(C1)C(=O)C23,3.04784,1.58913,1.43174,3.8288,71.7,-0.2343,-0.0054,0.2289,952.4086,0.13698,-421.80787,-421.800785,-421.799841,-421.839164,28.7,-1725.1000521161,-1735.7639400621,-1745.24685607,-1608.5973586851 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-gdb_71093,CC12CC3C(O1)C23C#C,2.69033,1.56132,1.31679,1.1834,80.53,-0.2273,0.0269,0.2542,1030.6383,0.134247,-384.600434,-384.592474,-384.59153,-384.632588,31.417,-1731.6079479551,-1741.7233930351,-1751.206309043,-1615.9009359361 -gdb_71094,CC12CC3C(O1)C23C#N,2.69542,1.56963,1.32349,3.5414,74.57,-0.2567,0.0044,0.2611,1004.8788,0.12412,-400.706477,-400.698916,-400.697972,-400.738435,29.189,-1649.5467134981,-1659.0233544161,-1667.913274419,-1540.094083682 -gdb_71095,CC12CC3N(C1)C23C#C,2.5878,1.60155,1.32258,2.083,84.18,-0.2311,0.0235,0.2546,1042.917,0.146964,-364.720525,-364.712514,-364.71157,-364.752658,31.789,-1794.695192779,-1805.667187644,-1815.743099657,-1672.237438938 -gdb_71096,CC12CC3N(C1)C23C#N,2.59258,1.60923,1.32905,4.8289,78.09,-0.2601,0.0012,0.2613,1017.9946,0.136779,-380.825515,-380.817879,-380.816935,-380.857474,29.632,-1711.973191345,-1722.2913218321,-1731.77423784,-1595.7836249051 -gdb_71097,NC12CC3N(C1)C23C#N,2.66956,1.57552,1.32405,4.2325,75.66,-0.2546,0.0015,0.2561,1000.1815,0.126169,-396.874468,-396.8671,-396.866156,-396.906124,29.139,-1594.087468078,-1603.684590724,-1612.574510727,-1484.085140378 -gdb_71098,OC12CC3C(C1)C23C#C,2.62824,1.58396,1.33541,1.9886,81.11,-0.2216,0.0384,0.26,1018.734,0.134751,-384.607764,-384.599684,-384.59874,-384.640199,31.706,-1736.207588925,-1746.2477329251,-1755.730648933,-1620.676906935 -gdb_71099,OC12CC3C(C1)C23C#N,2.63468,1.59368,1.34394,5.6667,74.95,-0.2559,0.0168,0.2727,992.4392,0.124675,-400.714759,-400.707067,-400.706123,-400.747064,29.435,-1654.7437430361,-1664.1381802751,-1673.028100278,-1545.5088588431 -gdb_71100,OC12CC3N(C1)C23C#C,2.68444,1.58085,1.32968,2.5393,77.43,-0.2353,0.0207,0.256,1003.0864,0.123519,-400.646263,-400.638623,-400.637678,-400.678048,30.48,-1611.761886572,-1621.1889542791,-1630.078246773,-1502.2006976991 -gdb_71101,OC12CC3N(C1)C23C#N,2.69589,1.58437,1.33523,4.9592,71.46,-0.2637,-0.0016,0.2621,978.6189,0.113381,-416.750964,-416.743728,-416.742784,-416.78255,28.256,-1528.8585350371,-1537.649936127,-1545.946860125,-1425.5498458401 -gdb_71102,CC12CC3C(C1)C23C=O,2.74075,1.45674,1.27077,3.2233,81.69,-0.2404,-0.0204,0.22,1079.5077,0.158825,-385.861808,-385.853636,-385.852692,-385.894484,31.392,-1895.2798654071,-1907.0393840671,-1917.708292085,-1766.5294513141 -gdb_71103,CC12CC3C(O1)C23C=O,2.89829,1.44771,1.27339,2.5678,74.2,-0.2381,-0.0287,0.2094,1044.0035,0.134266,-421.777167,-421.76916,-421.768216,-421.8098,30.18,-1705.8336432891,-1715.9189679371,-1725.401883945,-1590.1711844091 -gdb_71104,CC12CC3N(C1)C23C=O,2.79845,1.47402,1.27742,4.3772,77.74,-0.2442,-0.0351,0.2092,1058.6564,0.146895,-401.894603,-401.886516,-401.885572,-401.927336,30.592,-1767.2548517181,-1778.17852839,-1788.254440403,-1644.9175796051 -gdb_71105,OC12CC3C(C1)C23C=O,2.51794,1.74908,1.41219,3.3138,74.46,-0.248,-0.0316,0.2164,967.9336,0.135708,-421.790969,-421.783295,-421.78235,-421.82325,29.823,-1714.4945225071,-1724.7888076521,-1734.271096151,-1598.611180459 -gdb_71106,OC12CC3N(C1)C23C=O,2.52596,1.76162,1.39779,1.8532,70.29,-0.2458,-0.044,0.2017,955.7937,0.123516,-437.825148,-437.817332,-437.816388,-437.858089,29.281,-1587.3379812741,-1596.6539798881,-1605.543899891,-1478.246169133 -gdb_71107,CC12CC3C(C1)C3C2=O,2.50102,1.98233,1.55472,3.1109,77.54,-0.2299,-0.0039,0.226,940.307,0.161448,-385.92916,-385.921879,-385.920935,-385.960473,29.761,-1937.5438515751,-1949.8624807541,-1960.531388772,-1807.9381427151 -gdb_71108,CC12CC3C(N1)C3C2=O,2.518,2.03728,1.58079,3.6965,74.05,-0.2199,-0.0081,0.2118,914.4398,0.149916,-401.964924,-401.957776,-401.956831,-401.996137,29.129,-1811.381912107,-1822.8948197301,-1832.970104234,-1688.090826314 -gdb_71109,CC12CC3C(N3C1)C2=O,2.54745,2.00933,1.56338,2.4637,73.89,-0.2375,-0.0203,0.2172,917.9558,0.149705,-401.96461,-401.957431,-401.956487,-401.995894,28.875,-1811.184874281,-1822.678329125,-1832.754241138,-1687.9383416271 -gdb_71110,CC12CC3C(O1)C3C2=O,2.52054,2.08363,1.59464,2.8478,70.32,-0.224,-0.0168,0.2072,895.0048,0.136936,-421.843995,-421.836898,-421.835953,-421.875254,28.515,-1747.7688147411,-1758.4251725791,-1767.9074610781,-1631.244158495 -gdb_71111,CC12OC3C(O1)C3C2=O,2.54916,2.19576,1.63584,2.4314,62.84,-0.2301,-0.0282,0.202,849.957,0.112521,-457.761882,-457.755013,-457.754069,-457.793022,27.148,-1559.9089353751,-1568.9306322681,-1577.2275562661,-1456.424543658 -gdb_71112,OC12CC3C(C1)C3C2=O,2.61228,2.00155,1.59764,3.018,70.33,-0.2466,-0.0167,0.2299,886.4988,0.138368,-421.854828,-421.848116,-421.847172,-421.885506,28.086,-1754.5666197381,-1765.464568541,-1774.947484549,-1637.6773807631 -gdb_71113,OC12CC3C(N3C1)C2=O,2.66124,2.02761,1.60647,1.7644,66.79,-0.2468,-0.0336,0.2132,864.5623,0.126473,-437.888223,-437.881579,-437.880635,-437.918892,27.303,-1626.918111449,-1636.969550611,-1645.859470614,-1516.4005988601 -gdb_71114,CC12CC3C(C1)C3C=C2,2.85701,1.82833,1.57816,0.4438,85.43,-0.2203,0.0274,0.2477,962.683,0.185929,-349.98158,-349.97456,-349.973616,-350.012198,30.693,-2106.7711062041,-2121.0312482291,-2132.886148257,-1963.6143404891 -gdb_71115,CC12CC3C(C=C1)N3C2,2.92226,1.86203,1.59517,1.3981,81.94,-0.2238,0.014,0.2378,937.1186,0.174196,-366.020806,-366.013881,-366.012937,-366.051399,29.84,-1982.7816028941,-1996.2121780211,-2007.474082044,-1845.9865234211 -gdb_71116,CC12CC3C(O1)C3C=C2,2.94052,1.91883,1.63986,1.2071,78.22,-0.2234,0.0179,0.2413,910.5012,0.161502,-385.902272,-385.895455,-385.894511,-385.932779,29.435,-1920.671389583,-1933.2811829381,-1943.950090956,-1790.559908469 -gdb_71117,CC12OC3C(O1)C3C=C2,3.05011,2.00765,1.69963,1.0595,70.95,-0.2299,0.0098,0.2397,860.024,0.137036,-421.825404,-421.818781,-421.817837,-421.855834,28.11,-1736.102794922,-1747.0565920261,-1756.539508034,-1619.057933715 -gdb_71118,OC12CC3C(C1)C3C=C2,2.8916,1.86071,1.60236,1.3207,78.02,-0.2255,0.0205,0.246,912.5748,0.162231,-385.906709,-385.89995,-385.899006,-385.937109,29.598,-1923.455647016,-1936.101835893,-1946.770743911,-1793.277022439 -gdb_71119,OC12CC3C(C=C1)N3C2,2.95712,1.8953,1.61965,1.2636,74.63,-0.228,0.0065,0.2346,887.2905,0.150468,-401.944796,-401.938137,-401.937193,-401.975153,28.753,-1798.7514109551,-1810.571170479,-1820.647082492,-1674.9231774581 -gdb_71120,CC12CC3C(C1)C3CC2,2.66148,1.75525,1.49792,0.0473,87.16,-0.2539,0.0769,0.3308,1024.976,0.209783,-351.185446,-351.177862,-351.176918,-351.216874,32.144,-2234.3562360841,-2250.0395685211,-2263.080460559,-2078.3367908871 -gdb_71121,CC12CC3C(C1)C3CO2,2.76309,1.82715,1.5705,1.3807,80.65,-0.2281,0.0815,0.3096,966.8198,0.185343,-387.108109,-387.10073,-387.099786,-387.139367,30.862,-2049.4933397021,-2063.5275784871,-2075.382478515,-1906.4821560751 -gdb_71122,CC12CC3C(C1)C3OC2,2.74852,1.80487,1.55072,1.4796,80.08,-0.2172,0.0775,0.2947,971.4242,0.185489,-387.10084,-387.093467,-387.092523,-387.132154,30.711,-2044.9319767811,-2058.9699806201,-2070.824880648,-1901.9559336581 -gdb_71123,CC12CC3C(CC1)C3O2,2.7445,1.83561,1.55537,1.26,79.96,-0.2188,0.0798,0.2986,971.616,0.185555,-387.10775,-387.100396,-387.099452,-387.139001,30.821,-2049.2680639711,-2063.3179904811,-2075.172890509,-1906.2524877811 -gdb_71124,CC12CC3C(CC1)N3C2,2.71875,1.78899,1.51658,1.6699,83.5,-0.2175,0.0731,0.2906,997.8368,0.198148,-367.22382,-367.216372,-367.215428,-367.255122,31.269,-2109.832095106,-2124.7115885141,-2137.159484547,-1960.110957742 -gdb_71125,CC12CC3C(CO1)C3O2,2.85765,1.91534,1.62987,1.8985,73.14,-0.2291,0.0839,0.3129,914.2812,0.16121,-423.035023,-423.027902,-423.026958,-423.066147,29.368,-1867.2979840791,-1879.7163871891,-1890.385295207,-1737.3176523461 -gdb_71126,CC12CC3C(CO1)N3C2,2.82504,1.86,1.58894,0.8263,77,-0.22,0.0813,0.3014,940.629,0.173613,-403.145893,-403.138657,-403.137713,-403.177003,29.986,-1924.5989684141,-1937.8337607331,-1949.095664756,-1787.8722874221 -gdb_71127,CC12CC3C(O1)C3OC2,2.83645,1.88474,1.6081,1.3255,72.96,-0.2178,0.0795,0.2973,919.7397,0.161216,-423.020164,-423.013047,-423.012103,-423.051228,29.384,-1857.9738278481,-1870.394740994,-1881.0636490121,-1727.955845575 -gdb_71128,CC12CCC3C(O1)C3O2,2.84676,1.9151,1.60921,1.1846,72.72,-0.221,0.0835,0.3046,920.7254,0.161156,-423.031654,-423.024464,-423.02352,-423.062919,29.484,-1865.1839062581,-1877.5590112471,-1888.2279192651,-1735.2920532941 -gdb_71129,CC12CNC3C(O1)C3O2,2.90351,1.94535,1.64154,1.088,69.22,-0.2,0.0733,0.2733,891.5038,0.149678,-439.064314,-439.057217,-439.056273,-439.095474,28.952,-1737.0741788541,-1748.618461927,-1758.69437394,-1613.4938114121 -gdb_71130,CC12COC3C(O1)C3O2,2.93959,1.96518,1.66084,0.4504,65.89,-0.2247,0.07,0.2946,870.7483,0.136763,-458.940513,-458.933564,-458.93262,-458.97157,28.031,-1671.6588756401,-1682.407477301,-1691.890393309,-1554.751438904 -gdb_71131,OC12CC3C(C1)C3CC2,2.69337,1.7854,1.5203,1.3991,79.9,-0.2532,0.0738,0.3271,974.0777,0.186244,-387.11224,-387.10495,-387.104006,-387.143376,30.983,-2052.085579381,-2066.1756664671,-2078.030566495,-1908.9978396561 -gdb_71132,OC12CC3C(C1)C3OC2,2.77963,1.8368,1.57411,1.2073,72.92,-0.2235,0.0681,0.2916,921.388,0.161929,-423.025737,-423.018671,-423.017727,-423.056749,29.531,-1861.4709355051,-1873.9238516101,-1884.592759628,-1731.4203227641 -gdb_71133,OC12CC3C(C1)N3CC2,2.79706,1.79016,1.55385,1.2779,76.67,-0.2253,0.0705,0.2957,944.8983,0.174325,-403.148328,-403.141166,-403.140222,-403.179354,30.168,-1926.1269528291,-1939.408180814,-1950.670084837,-1789.3475610811 -gdb_71134,OC12CC3C(CC1)N3C2,2.75211,1.81964,1.53861,1.8927,76.23,-0.218,0.0672,0.2852,947.3807,0.174467,-403.149489,-403.142294,-403.141349,-403.180564,30.18,-1926.8554907781,-1940.116010966,-1951.37728748,-1790.1068469711 -gdb_71135,CC12CC(=O)C3C(O1)C23,3.13541,1.64223,1.33208,3.5877,71.62,-0.2355,-0.0119,0.2236,976.5455,0.135711,-421.82106,-421.813819,-421.812875,-421.85243,29.201,-1733.3768958261,-1743.9428923681,-1753.4258083761,-1616.9218930791 -gdb_71136,CC12CC3C(C13)C(=N)O2,2.85096,1.78478,1.376,3.4818,76.87,-0.2465,0.0287,0.2752,978.9052,0.149119,-401.947988,-401.940802,-401.939858,-401.979202,29.462,-1800.7544196831,-1812.2434819641,-1822.319393977,-1677.4639613991 -gdb_71137,CC12CC3C(C13)C(=O)C2,2.91936,1.62457,1.304,3.4305,78.86,-0.23,-0.0073,0.2227,1023.9966,0.160209,-385.90109,-385.893644,-385.8927,-385.932604,30.439,-1919.9296739451,-1932.1447641391,-1942.813672157,-1790.4500943941 -gdb_71138,CC12CC3C(C13)C(=O)N2,2.89796,1.70989,1.34689,4.137,75.27,-0.2327,0.0253,0.258,987.9465,0.149503,-401.968059,-401.960849,-401.959905,-401.999244,29.664,-1813.3491528221,-1824.8231548871,-1834.8990669,-1690.0404967771 -gdb_71139,CC12CC3C(C13)C(=O)O2,2.86344,1.78612,1.37861,4.706,71.44,-0.2562,0.0118,0.2681,959.5214,0.136996,-421.849993,-421.842963,-421.842018,-421.881122,28.476,-1751.5326137231,-1762.2310146641,-1771.713303163,-1634.9263813071 -gdb_71140,CC12CC3C(N13)C(=O)C2,3.01936,1.64505,1.33574,2.7931,75.46,-0.2438,-0.0213,0.2225,993.879,0.148417,-401.946029,-401.938674,-401.93773,-401.977495,29.651,-1799.525129552,-1810.9081428121,-1820.984054825,-1676.392803536 -gdb_71141,CC12CC3C1N3C(=N)O2,2.96233,1.81819,1.42333,4.4284,72.94,-0.2578,0.0263,0.2841,944.1196,0.137102,-417.98542,-417.978367,-417.977423,-418.016577,28.543,-1675.639165227,-1686.3225059521,-1695.80542196,-1558.690312897 -gdb_71142,CC12CC3C1N3C(=O)C2,3.03657,1.67011,1.36287,4.3009,74.8,-0.246,-0.0079,0.2381,982.3286,0.148507,-401.944839,-401.937575,-401.936631,-401.976203,29.436,-1798.778393842,-1810.218510421,-1820.294422434,-1675.5820619081 -gdb_71143,CC12CC3C1N3C(=O)N2,3.013,1.74783,1.39642,5.1181,71.34,-0.2447,0.0217,0.2665,951.4666,0.137558,-418.008142,-418.001065,-418.000121,-418.039273,28.713,-1689.8974247251,-1700.5657052341,-1710.048621242,-1572.932257161 -gdb_71144,CC12CC3C1N3C(=O)O2,2.97555,1.82026,1.42517,5.2975,67.63,-0.2742,0.0095,0.2837,925.6425,0.124955,-437.888946,-437.882035,-437.881091,-437.920028,27.587,-1627.371800456,-1637.255694715,-1646.1456147181,-1517.1134490841 -gdb_71145,CC12CN3C(C13)C(=N)O2,2.89259,1.81717,1.38387,3.386,73.45,-0.2463,0.0096,0.2558,956.0317,0.13725,-417.980738,-417.973638,-417.972693,-418.011925,28.675,-1672.701168089,-1683.3550158911,-1692.83730439,-1555.7711410291 -gdb_71146,CC12CN3C(C13)C(=O)C2,2.96928,1.65393,1.3128,3.4877,75.48,-0.2392,-0.025,0.2142,1000.2779,0.148404,-401.934227,-401.92688,-401.925935,-401.965693,29.618,-1792.1192683341,-1803.507301666,-1813.58258617,-1668.986942318 -gdb_71147,CC12CN3C(C13)C(=O)N2,2.94071,1.74089,1.35372,4.1742,71.89,-0.2419,0.0058,0.2476,965.3575,0.137608,-418.000767,-417.993636,-417.992692,-418.031937,28.875,-1685.2695458501,-1695.9039408731,-1705.386856881,-1568.3288511371 -gdb_71148,CC12CN3C(C13)C(=O)O2,2.90126,1.81864,1.38489,4.058,68.06,-0.2621,-0.0081,0.254,937.5379,0.12509,-437.881511,-437.874564,-437.87362,-437.912614,27.704,-1622.706271041,-1632.5675749761,-1641.457494979,-1512.4610973581 -gdb_71149,OC12CC3C(C13)C(=O)C2,2.96673,1.64367,1.31979,2.6112,71.54,-0.2335,-0.0131,0.2205,973.6774,0.136487,-421.825185,-421.817989,-421.817045,-421.856486,29.345,-1735.965370451,-1746.559604898,-1756.042520906,-1619.4670695831 -gdb_71150,OC12CC3C1N3C(=O)C2,3.08199,1.69388,1.38159,3.7529,67.51,-0.2505,-0.014,0.2364,931.1899,0.124673,-437.868066,-437.861021,-437.860077,-437.899266,28.396,-1614.269412536,-1624.0692205891,-1632.959140592,-1504.0851072261 -gdb_71151,OC12CN3C(C13)C(=O)C2,3.01236,1.67521,1.32988,2.8128,68.38,-0.2456,-0.0312,0.2145,949.6696,0.124558,-437.857733,-437.850593,-437.849648,-437.88905,28.58,-1607.785362039,-1617.525556737,-1626.414849231,-1497.674475282 -gdb_71152,CC12CC3C(C13)C21CC1,2.52742,1.82264,1.44812,0.3691,86.06,-0.2357,0.0898,0.3254,1016.2734,0.182835,-349.893151,-349.885328,-349.884383,-349.924787,32.494,-2051.281112843,-2065.0373651411,-2076.89163766,-1908.76315129 -gdb_71153,CC12CC3C(C13)C21CO1,2.62073,1.85188,1.45946,1.6725,78.57,-0.2446,0.0923,0.3369,972.5455,0.159008,-385.818822,-385.811228,-385.810283,-385.850389,30.792,-1868.3057635331,-1880.4279823951,-1891.096262904,-1738.8594419591 -gdb_71154,CC12CC3C(N13)C21CC1,2.61164,1.81969,1.46451,1.6011,82.28,-0.2294,0.0815,0.3109,993.9548,0.171433,-365.945181,-365.937449,-365.936505,-365.976826,31.519,-1935.326234769,-1948.2504101331,-1959.512314156,-1799.1912947641 -gdb_71155,CC12CC3C(N13)C21CN1,2.65502,1.83906,1.47345,2.5662,78.53,-0.2341,0.0681,0.3022,969.104,0.160198,-381.985492,-381.977908,-381.976963,-382.017061,30.603,-1812.0175787241,-1824.1454451671,-1834.813725676,-1682.2123220021 -gdb_71156,CC12CC3C(N13)C21CO1,2.70433,1.85203,1.4768,2.838,75.02,-0.242,0.0789,0.3209,950.4441,0.14744,-401.8688,-401.861293,-401.860349,-401.900362,29.885,-1751.0632369911,-1762.350868883,-1772.426780896,-1627.991151839 -gdb_71157,CC12CC3C1N3C21CC1,2.50859,1.89846,1.48063,1.8105,82.32,-0.2329,0.0844,0.3173,987.4506,0.171064,-365.934668,-365.926963,-365.926019,-365.96623,31.642,-1928.729232652,-1941.6703507591,-1952.932254782,-1792.5422094001 -gdb_71158,CC12CN3C(C13)C21CC1,2.56163,1.8451,1.4483,1.8827,82.2,-0.2283,0.0783,0.3066,995.5509,0.171248,-365.931129,-365.923422,-365.922477,-365.962729,31.542,-1926.508478301,-1939.4483413901,-1950.709617904,-1790.345300391 -gdb_71159,CC12CN3C(C13)C21CN1,2.60597,1.86315,1.45623,2.4893,78.35,-0.2337,0.0626,0.2963,970.891,0.160016,-381.971278,-381.96371,-381.962766,-382.002817,30.624,-1803.098165798,-1815.2360723851,-1825.904980403,-1673.274083806 -gdb_71160,CC12CN3C(C13)C21CO1,2.65452,1.87476,1.46031,1.4166,74.72,-0.2336,0.0756,0.3092,952.0404,0.147298,-401.854707,-401.847214,-401.846269,-401.886256,29.892,-1742.2197526541,-1753.5161696721,-1763.591454176,-1619.139509885 -gdb_71161,CC12OC3C(C13)C21CC1,2.62903,1.85614,1.47404,1.6159,78.57,-0.2249,0.0843,0.3092,971.9615,0.15844,-385.808866,-385.801219,-385.800275,-385.840462,31.194,-1862.0582839291,-1874.147244814,-1884.816152832,-1732.630160116 -gdb_71162,CC12OC3C(C13)C21CN1,2.66643,1.87511,1.47943,1.1213,74.71,-0.2243,0.0679,0.2922,948.2736,0.147256,-401.848856,-401.841362,-401.840418,-401.880366,30.257,-1738.5481974951,-1749.843987004,-1759.919899017,-1615.443481875 -gdb_71163,CC12OC3C(C13)C21CO1,2.71193,1.88838,1.48259,0.8436,71.1,-0.2287,0.0784,0.3071,929.595,0.134525,-421.732693,-421.725278,-421.724334,-421.764202,29.525,-1677.9258080231,-1688.382617999,-1697.865534007,-1561.558029027 -gdb_71164,OC12CC3C(C13)C21CC1,2.61749,1.83619,1.47255,1.3735,78.9,-0.2403,0.0691,0.3094,968.3272,0.159585,-385.820521,-385.81311,-385.812166,-385.851766,31.058,-1869.371901324,-1881.6089543331,-1892.277862351,-1739.7235218521 -gdb_71165,OC12CC3C(C13)C21CN1,2.65493,1.85546,1.48133,0.6823,75.04,-0.2378,0.0493,0.2871,944.179,0.148343,-401.860741,-401.853417,-401.852472,-401.891974,30.2,-1746.0061419601,-1757.4086079991,-1767.483892503,-1622.7276063471 -gdb_71166,OC12CC3C(C13)C21CO1,2.76623,1.87138,1.49427,1.541,71.34,-0.2536,0.079,0.3326,919.329,0.13595,-421.747316,-421.74027,-421.739325,-421.778336,29.098,-1687.1018721301,-1697.790232927,-1707.272521426,-1570.4272412331 -gdb_71167,OC12CC3C1N3C21CC1,2.59477,1.90673,1.50136,0.9268,75.23,-0.2362,0.0629,0.2991,941.0008,0.147743,-401.861302,-401.854,-401.853056,-401.892495,30.216,-1746.3581745091,-1757.7744457461,-1767.850357759,-1623.054538536 -gdb_71168,OC12CN3C(C13)C21CC1,2.6547,1.85703,1.47376,2.3682,75.28,-0.2312,0.0582,0.2894,947.5783,0.147902,-401.857909,-401.850596,-401.849652,-401.889142,30.137,-1744.229036472,-1755.63840511,-1765.714317123,-1620.950500859 -gdb_71169,OC12CN3C(C13)C21CN1,2.69245,1.87638,1.48239,1.7936,71.55,-0.2363,0.0375,0.2738,923.7029,0.136586,-417.896967,-417.889734,-417.88879,-417.928193,29.302,-1620.1341116501,-1630.704500755,-1640.187416763,-1503.228557441 -gdb_71170,OC12CN3C(C13)C21CO1,2.80435,1.89088,1.49802,1.226,67.77,-0.241,0.0663,0.3073,898.5519,0.124266,-437.782812,-437.77588,-437.774935,-437.813798,28.152,-1560.77176025,-1570.64247682,-1579.531769314,-1450.4531680141 -gdb_71171,CC12CC3C(C13)C2C#C,2.5616,1.62547,1.32256,0.857,84.72,-0.244,0.0458,0.2899,1047.9719,0.158685,-348.676657,-348.668629,-348.667685,-348.708738,32.388,-1915.771799311,-1927.6223067761,-1938.291214794,-1786.904041035 -gdb_71172,CC12CC3C(C13)C2C#N,2.56084,1.64578,1.33479,4.3159,79.18,-0.2676,0.0254,0.2931,1020.0613,0.148472,-364.7855,-364.777839,-364.776895,-364.817411,30.268,-1835.4675900541,-1846.6592130691,-1856.735125082,-1712.8705292151 -gdb_71173,CC12CC3C(C1C#C)N23,2.65875,1.6089,1.33296,1.2206,80.69,-0.2479,0.0372,0.2851,1027.5486,0.147219,-364.72827,-364.720336,-364.719391,-364.760365,31.415,-1799.5552499841,-1810.5755630421,-1820.650847546,-1677.0736508011 -gdb_71174,CC12CC3C(C1C#N)N23,2.6581,1.62791,1.34501,2.4479,75.4,-0.2652,0.0157,0.281,999.844,0.136929,-380.835686,-380.828112,-380.827168,-380.867609,29.34,-1718.3555853841,-1728.7126214291,-1738.195537437,-1602.1434286201 -gdb_71175,CC12CC3C1N3C2C#C,2.56953,1.67549,1.34867,2.0523,80.99,-0.2353,0.029,0.2642,1019.1341,0.146922,-364.714067,-364.706154,-364.70521,-364.746085,31.492,-1790.642739657,-1801.6762304041,-1811.752142417,-1668.1128222811 -gdb_71176,CC12CC3C1N3C2C#N,2.56902,1.69662,1.36165,4.6059,75.5,-0.2577,0.0075,0.2652,991.777,0.136601,-380.820755,-380.813193,-380.812249,-380.852607,29.447,-1708.9862485051,-1719.3508146581,-1728.833730666,-1592.729538602 -gdb_71177,CC12CN3C(C13)C2C#C,2.60219,1.64646,1.32052,1.8586,80.85,-0.2381,0.0372,0.2754,1027.4661,0.147015,-364.71401,-364.706103,-364.705159,-364.74605,31.45,-1790.606971644,-1801.644227445,-1811.720139458,-1668.090859466 -gdb_71178,CC12CN3C(C13)C2C#N,2.60232,1.66584,1.33143,4.2353,75.42,-0.256,0.016,0.272,1000.2993,0.136733,-380.82147,-380.813923,-380.812978,-380.85334,29.368,-1709.43491744,-1719.8088962281,-1729.291184727,-1593.189502699 -gdb_71179,CC12NC3C(C13)C2C#N,2.64734,1.65854,1.3439,5.5688,75.85,-0.2309,0.0257,0.2566,997.2471,0.136907,-380.816913,-380.809368,-380.808424,-380.848746,29.628,-1706.575358927,-1716.9505927331,-1726.433508741,-1590.306726353 -gdb_71180,CC12OC3C(C13)C2C#C,2.69748,1.66133,1.35035,1.8668,77.43,-0.2326,0.0398,0.2724,1001.1319,0.134142,-384.592609,-384.584744,-384.5838,-384.624668,31.107,-1726.69769003,-1736.872748465,-1746.355664473,-1610.931064656 -gdb_71181,CC12OC3C(C13)C2C#N,2.69982,1.68248,1.36236,5.1553,72,-0.253,0.0183,0.2713,973.5971,0.123919,-400.70069,-400.693208,-400.692263,-400.732539,28.985,-1645.9153189151,-1655.4415330441,-1664.330825538,-1536.394290618 -gdb_71182,NC12CC3C1N3C2C#N,2.61967,1.70507,1.37631,4.4197,72.01,-0.2455,0.0042,0.2496,963.404,0.125514,-396.865013,-396.857488,-396.856543,-396.896916,29.164,-1588.154370483,-1597.652974216,-1606.54226671,-1478.307037506 -gdb_71183,NC12CN3C(C13)C2C#N,2.66032,1.67274,1.34665,3.5858,71.87,-0.2443,0.0126,0.2569,971.5943,0.125733,-396.866376,-396.858921,-396.857977,-396.898177,29.041,-1589.00966525,-1598.552194613,-1607.442114616,-1479.098326355 -gdb_71184,OC12CC3C(C13)C2C#C,2.64999,1.62224,1.3378,0.6505,77.32,-0.2386,0.0401,0.2787,1002.4393,0.134936,-384.601945,-384.594133,-384.593189,-384.633886,31.299,-1732.5561140541,-1742.7644304661,-1752.247346474,-1616.715442618 -gdb_71185,OC12CC3C(C13)C2C#N,2.64934,1.64212,1.35109,3.2373,71.96,-0.2618,0.0211,0.2829,974.4857,0.124682,-400.710488,-400.703039,-400.702094,-400.742262,29.184,-1652.0636520971,-1661.610574023,-1670.499866517,-1542.4955606251 -gdb_71186,OC12CC3C1N3C2C#C,2.6612,1.66774,1.36327,2.1485,73.77,-0.2305,0.0236,0.2542,974.1768,0.123079,-400.638607,-400.630855,-400.629911,-400.670583,30.441,-1606.957677668,-1616.314464367,-1625.20438437,-1497.516343014 -gdb_71187,OC12CC3C1N3C2C#N,2.66022,1.68996,1.37826,3.7674,68.41,-0.2539,0.003,0.2568,946.3267,0.112749,-416.744996,-416.737597,-416.736652,-416.776812,28.376,-1525.1135613251,-1533.8026784481,-1542.098974937,-1421.949199198 -gdb_71188,OC12CN3C(C13)C2C#C,2.69334,1.64281,1.33705,1.6756,73.64,-0.2324,0.0299,0.2622,981.7347,0.123213,-400.638436,-400.630732,-400.629788,-400.670366,30.364,-1606.850373629,-1616.2372807601,-1625.127200763,-1497.380173561 -gdb_71189,OC12CN3C(C13)C2C#N,2.69374,1.66086,1.34882,2.8869,68.4,-0.2515,0.0102,0.2617,954.7798,0.112924,-416.745449,-416.738126,-416.737182,-416.777162,28.269,-1525.397822902,-1534.1346307091,-1542.431554707,-1422.168827348 -gdb_71190,CC12CC3C(C13)C2C=O,2.49453,1.68984,1.37592,2.5883,78.67,-0.2374,-0.0204,0.2169,1018.1876,0.158455,-385.851895,-385.843859,-385.842915,-385.884445,31.254,-1889.0593686901,-1900.9042285741,-1911.573136592,-1760.2298884631 -gdb_71191,CC12CC3C(C13)N2C=O,2.66818,1.63812,1.29361,4.2012,76.92,-0.2304,0.0181,0.2485,1027.6796,0.147457,-401.913351,-401.905579,-401.904635,-401.945537,30.233,-1779.01939045,-1790.1407324571,-1800.21664447,-1656.3388709141 -gdb_71192,CC12CC3C(C1C=O)N23,2.54429,1.69095,1.3985,1.1549,74.96,-0.239,-0.0297,0.2093,994.8273,0.147048,-401.903519,-401.895574,-401.89463,-401.936077,30.278,-1772.8497219621,-1783.8625049121,-1793.938416925,-1650.4026357741 -gdb_71193,CC12CC3C1N3C2C=O,2.56942,1.70666,1.38465,3.7786,75.32,-0.2428,-0.0294,0.2135,997.3017,0.146731,-401.888687,-401.880766,-401.879821,-401.921136,30.33,-1763.542508474,-1774.5703516401,-1784.645636144,-1641.0270238051 -gdb_71194,CC12CN3C(C13)C2C=O,2.53743,1.71157,1.37902,2.5705,74.8,-0.2374,-0.0295,0.2079,996.0375,0.146826,-401.889107,-401.8812,-401.880256,-401.921561,30.323,-1763.8060622541,-1774.842690546,-1784.918602559,-1641.29371513 -gdb_71195,CC12OC3C(C13)C2C=O,2.74889,1.52504,1.24829,3.3951,71.76,-0.2356,-0.0275,0.2081,1037.5493,0.134177,-421.769699,-421.761793,-421.760848,-421.802543,30.015,-1701.1474060771,-1711.296109134,-1720.778397633,-1585.6173515961 -gdb_71196,OC12CC3C(C13)C2C=O,2.64176,1.69306,1.39016,2.1936,71.14,-0.2402,-0.03,0.2102,968.8673,0.134869,-421.777939,-421.770207,-421.769263,-421.810345,29.996,-1706.3180802371,-1716.5759698601,-1726.058885868,-1590.5131768141 -gdb_71197,OC12CC3C1N3C2C=O,2.60021,1.74274,1.4123,3.8533,68.08,-0.2444,-0.0304,0.214,945.2625,0.123219,-437.814473,-437.806873,-437.805929,-437.846653,29.07,-1580.6393226991,-1590.090863257,-1598.98078326,-1471.069976209 -gdb_71198,OC12CN3C(C13)C2C=O,2.69214,1.71301,1.39453,1.8036,67.37,-0.235,-0.0395,0.1956,946.5361,0.123156,-437.814272,-437.80666,-437.805716,-437.846614,29.074,-1580.5131933901,-1589.9572038401,-1598.847123843,-1471.045503358 -gdb_71199,CC12CC3C(C=CC1)C23,2.59463,1.94784,1.42168,0.3644,86.39,-0.2223,0.0256,0.2479,998.3149,0.184845,-349.948512,-349.941149,-349.940205,-349.979541,31.393,-2086.020638592,-2100.0655450301,-2111.920445058,-1943.121779076 -gdb_71200,CC12CC3C(N=CO1)C23,2.73629,2.0772,1.51756,2.2854,74.39,-0.2361,0.0205,0.2566,911.1475,0.149754,-401.939563,-401.932668,-401.931723,-401.970301,28.681,-1795.4676563581,-1807.139323758,-1817.214608262,-1671.8785037901 -gdb_71201,CC12CC=CC3C(O1)C23,2.75759,1.99341,1.45941,1.5384,79.28,-0.2163,0.023,0.2394,949.5903,0.160449,-385.870721,-385.863534,-385.86259,-385.901691,30.08,-1900.8728531241,-1913.2504681491,-1923.919376167,-1771.0519086771 -gdb_71202,CC12CN3C(C=CC1)C23,2.63447,1.98677,1.42953,1.885,82.5,-0.2171,0.0074,0.2245,974.898,0.173211,-365.985175,-365.977917,-365.976973,-366.016156,30.547,-1960.422829715,-1973.644444345,-1984.906348368,-1823.871223734 -gdb_71203,OC12CC3C(C=CC1)C23,2.61805,1.99009,1.4426,1.046,79.24,-0.2281,0.0206,0.2487,948.9768,0.161129,-385.874974,-385.867855,-385.866911,-385.905808,30.294,-1903.5416489011,-1915.9619345381,-1926.630842556,-1773.6353632301 -gdb_71204,OC12CN3C(C=CC1)C23,2.65502,2.0314,1.45102,2.5959,75.38,-0.2182,0.0021,0.2203,925.7034,0.149358,-401.91046,-401.903425,-401.902481,-401.941265,29.512,-1777.205261931,-1788.7890780711,-1798.864990084,-1653.658152466 -gdb_71205,CC12CC3C(CC13)C2=O,2.35031,2.01015,1.61189,2.9765,78.63,-0.2279,-0.0021,0.2258,941.4419,0.160643,-385.882862,-385.8755,-385.874556,-385.914294,29.823,-1908.4914398931,-1920.7592408431,-1931.428148861,-1778.9604046041 -gdb_71206,CC12CC3C(CN13)C2=O,2.35443,2.08541,1.65822,1.9098,74.95,-0.2196,-0.0133,0.2064,910.6879,0.148822,-401.91708,-401.909821,-401.908877,-401.948447,29.088,-1781.3593715111,-1792.8026256351,-1802.878537648,-1658.1649221041 -gdb_71207,CC12CC3C(OC13)C2=O,2.38576,2.03457,1.6384,3.2689,70.93,-0.2267,-0.0183,0.2084,903.1291,0.136442,-421.796731,-421.789559,-421.788615,-421.828086,28.475,-1718.1102293651,-1728.7195240281,-1738.202440036,-1601.645813983 -gdb_71208,CC12CN3C(CC13)C2=O,2.41243,2.02922,1.61638,2.1021,74.85,-0.2193,-0.0142,0.2052,919.8032,0.148885,-401.915259,-401.907977,-401.907033,-401.946697,29.044,-1780.216677622,-1791.6454990391,-1801.721411052,-1657.066781354 -gdb_71209,CC12NC3C(NC13)C2=O,2.39906,2.06714,1.6269,1.1814,71.62,-0.2176,-0.0222,0.1954,897.9321,0.137949,-417.961701,-417.954589,-417.953645,-417.993022,28.308,-1660.755279256,-1671.40159695,-1680.884512958,-1543.909338402 -gdb_71210,CC12NC3C(OC13)C2=O,2.41649,2.07402,1.6437,2.1842,67.64,-0.2224,-0.0283,0.1941,880.9915,0.124985,-437.836825,-437.829794,-437.82885,-437.868084,27.749,-1594.665403867,-1604.473997046,-1613.363917049,-1484.518121588 -gdb_71211,CC12OC3C(CC13)C2=O,2.39856,2.09147,1.61796,3.1961,71.07,-0.2259,-0.016,0.2099,901.7721,0.13633,-421.801586,-421.794418,-421.793474,-421.832924,28.557,-1721.1567855601,-1731.7685902591,-1741.251506267,-1604.681702525 -gdb_71212,CC12OC3C(NC13)C2=O,2.41698,2.11138,1.62657,2.257,67.67,-0.2216,-0.0275,0.1941,880.776,0.125003,-437.838856,-437.831815,-437.830871,-437.870141,27.742,-1595.9398746461,-1605.742192735,-1614.632112738,-1485.8089076011 -gdb_71213,CC12OC3C(OC13)C2=O,2.43475,2.1177,1.64186,2.5559,63.81,-0.2288,-0.035,0.1938,864.219,0.111931,-457.713158,-457.706179,-457.705235,-457.744415,27.225,-1529.3341868591,-1538.286857762,-1546.58378176,-1425.9232136951 -gdb_71214,OC12CC3C(CC13)C2=O,2.43934,2.05522,1.63956,2.5598,71.37,-0.2418,-0.0147,0.2271,888.7746,0.137448,-421.809569,-421.802728,-421.801784,-421.840417,28.248,-1726.1661899071,-1736.983190049,-1746.466106057,-1609.3836274621 -gdb_71215,OC12CC3C(NC13)C2=O,2.45989,2.07169,1.65084,1.4171,67.71,-0.229,-0.0253,0.2037,867.4926,0.126137,-437.846388,-437.839656,-437.838712,-437.8772,27.481,-1600.666272434,-1610.662490804,-1619.552410807,-1490.2384936321 -gdb_71216,OC12CC3C(OC13)C2=O,2.4727,2.08087,1.66272,2.6239,63.67,-0.2366,-0.0314,0.2052,851.8275,0.113084,-457.721117,-457.714415,-457.713471,-457.751927,27.025,-1534.3285309901,-1543.455021886,-1551.751945884,-1430.6370613031 -gdb_71217,OC12CN3C(CC13)C2=O,2.51028,2.06736,1.64636,1.1997,67.87,-0.2313,-0.027,0.2043,867.2109,0.125758,-437.842311,-437.835588,-437.834644,-437.873094,27.396,-1598.107918241,-1608.109784192,-1616.999704195,-1487.661941678 -gdb_71218,CC12CC3C(CC13)C=C2,2.76327,1.80571,1.64061,0.2056,86.42,-0.2273,0.0218,0.2491,963.071,0.184968,-349.933107,-349.926028,-349.925084,-349.963814,30.782,-2076.3538624471,-2090.576981441,-2102.431881469,-1933.2529450331 -gdb_71219,CC12CC3C(CN13)C=C2,2.80619,1.87406,1.69573,1.2485,82.79,-0.2129,0.0107,0.2236,928.3144,0.173175,-365.969441,-365.962451,-365.961507,-366.0001,30.07,-1950.5496031091,-1963.9393901511,-1975.201294174,-1813.7959392301 -gdb_71220,CC12CC3C(OC13)C=C2,2.82411,1.84262,1.67444,1.6009,78.7,-0.2308,0.004,0.2349,920.2802,0.160801,-385.854624,-385.847711,-385.846766,-385.885299,29.418,-1890.7718407511,-1903.3213932421,-1913.989673751,-1760.765781149 -gdb_71221,CC12CN3C(CC13)C=C2,2.83907,1.83751,1.65712,1.4282,82.6,-0.2119,0.0098,0.2217,937.9794,0.17325,-365.967378,-365.960377,-365.959433,-365.998069,30.024,-1949.255052042,-1962.637936485,-1973.899840508,-1812.521468451 -gdb_71222,CC12NC3C(OC13)C=C2,2.89791,1.87346,1.68854,1.4878,75.52,-0.2287,-0.0041,0.2245,895.437,0.14949,-401.901129,-401.894367,-401.893423,-401.931699,28.672,-1771.349975452,-1783.105101549,-1793.181013562,-1647.655401372 -gdb_71223,CC12OC3C(CC13)C=C2,2.89496,1.86359,1.66635,1.4942,78.92,-0.2314,0.0074,0.2388,917.5394,0.16075,-385.859355,-385.852462,-385.851518,-385.889977,29.472,-1893.74058583,-1906.302688501,-1916.971596519,-1763.701268251 -gdb_71224,CC12OC3C(NC13)C=C2,2.94272,1.88282,1.6808,1.4969,75.53,-0.2271,-0.0029,0.2242,893.9156,0.14949,-401.903157,-401.896383,-401.895439,-401.933739,28.68,-1772.6225637041,-1784.370159693,-1794.446071706,-1648.935519732 -gdb_71225,CC12OC3C(OC13)C=C2,2.96444,1.89764,1.69839,0.3884,71.48,-0.2382,-0.0093,0.229,875.7325,0.136493,-421.779924,-421.77322,-421.772276,-421.810485,28.074,-1707.5636856021,-1718.4666544771,-1727.949570485,-1590.601028074 -gdb_71226,OC12CC3C(CC13)C=C2,2.79323,1.8414,1.67062,1.2137,78.89,-0.2311,0.0159,0.247,912.4048,0.161105,-385.858644,-385.851754,-385.85081,-385.889225,29.786,-1893.2944269311,-1905.8584121291,-1916.527320147,-1763.2293814831 -gdb_71227,OC12CC3C(OC13)C=C2,2.85777,1.87994,1.70485,2.5831,71.26,-0.2369,-0.0017,0.2351,870.0973,0.136912,-421.779026,-421.772309,-421.771365,-421.809572,28.397,-1707.00018252,-1717.8949937781,-1727.377909786,-1590.0281123571 -gdb_71228,OC12CN3C(CC13)C=C2,2.86339,1.87529,1.68943,2.0559,75.31,-0.2149,0.0028,0.2177,887.2807,0.149365,-401.892699,-401.885877,-401.884933,-401.923279,29.027,-1766.060074582,-1777.7775501391,-1787.853462152,-1642.371775592 -gdb_71229,CC12CC3C(CC1)OC23,2.68838,1.78026,1.62947,1.5657,80.33,-0.2284,0.0869,0.3154,966.589,0.185081,-387.074515,-387.067319,-387.066375,-387.105449,30.618,-2028.4128023561,-2042.5618752881,-2054.416775316,-1885.1983058131 -gdb_71230,CC12CC3C(CC13)CC2,2.61502,1.74322,1.59074,0.0607,87.97,-0.2585,0.0875,0.346,1012.3863,0.209089,-351.148992,-351.141612,-351.140668,-351.179977,32.053,-2211.4810229981,-2227.2923672711,-2240.333259309,-2055.1835913141 -gdb_71231,CC12CC3C(CC13)CO2,2.68903,1.82194,1.67411,1.224,81.19,-0.2347,0.0871,0.3218,954.9319,0.184858,-387.071193,-387.064042,-387.063097,-387.102043,30.645,-2026.3282174581,-2040.5055282951,-2052.359800814,-1883.0610101591 -gdb_71232,CC12CC3C(CC13)OC2,2.69192,1.79242,1.64728,1.4054,80.96,-0.2358,0.0889,0.3247,960.9438,0.185036,-387.067763,-387.060607,-387.059663,-387.098637,30.572,-2024.1758615881,-2038.3500348801,-2050.204934908,-1880.9237145051 -gdb_71233,CC12CC3C(CN13)OC2,2.73952,1.85179,1.69553,0.3228,77.39,-0.2154,0.0844,0.2998,927.969,0.173203,-403.103666,-403.096607,-403.095663,-403.134487,29.864,-1898.101145871,-1911.4470072831,-1922.708911306,-1761.1931147781 -gdb_71234,CC12CC3C(CO1)OC23,2.75886,1.85864,1.70046,2.0771,73.76,-0.2244,0.0751,0.2995,913.617,0.160663,-422.99166,-422.984683,-422.983739,-423.022473,29.217,-1840.0873113121,-1852.5960757181,-1863.2649837361,-1709.9118242801 -gdb_71235,CC12CCC3CC1C3O2,2.74019,1.80224,1.62351,1.4768,80.46,-0.2298,0.0893,0.319,963.8014,0.185019,-387.078624,-387.071424,-387.070479,-387.109558,30.681,-2030.9912368371,-2045.1377997331,-2056.992072252,-1887.7767402941 -gdb_71236,CC12CCC3OC1C3O2,2.81702,1.83605,1.66241,0.3264,73.11,-0.2366,0.0694,0.306,919.2132,0.160799,-423.002382,-422.995362,-422.994417,-423.033265,29.281,-1846.8154628101,-1859.2972443291,-1869.965524838,-1716.683901408 -gdb_71237,CC12CN3C(CC13)CO2,2.76126,1.85113,1.68933,0.4045,77.4,-0.2139,0.0855,0.2994,930.3488,0.173186,-403.105016,-403.097955,-403.097011,-403.135845,29.858,-1898.948283021,-1912.2928894151,-1923.554793438,-1762.0452720001 -gdb_71238,CC12COC3CC1C3O2,2.82013,1.84728,1.66799,2.2426,73.63,-0.2249,0.0755,0.3005,916.8178,0.160734,-422.992228,-422.985236,-422.984292,-423.023067,29.239,-1840.4437364241,-1852.943088195,-1863.611996213,-1710.2845646261 -gdb_71239,OC12CC3C(CC1)OC23,2.7169,1.81502,1.6584,2.5305,73.03,-0.2339,0.0744,0.3083,915.9261,0.161317,-423.000893,-422.993918,-422.992973,-423.031656,29.555,-1845.8811019091,-1858.391121333,-1869.059401842,-1715.6742394271 -gdb_71240,OC12CC3C(CC13)CC2,2.64215,1.77634,1.6191,1.3724,80.66,-0.2465,0.0797,0.3262,961.1639,0.185413,-387.07657,-387.069428,-387.068484,-387.107365,30.964,-2029.7023333511,-2043.885291769,-2055.740191797,-1886.400613057 -gdb_71241,OC12CC3C(CC13)OC2,2.7197,1.82627,1.67639,0.6571,73.7,-0.2378,0.0673,0.3051,910.6462,0.161323,-422.993304,-422.986406,-422.985462,-423.023949,29.484,-1841.1189361081,-1853.677273725,-1864.346181743,-1710.8380275641 -gdb_71242,OC12CN3C(CC13)CC2,2.70824,1.80813,1.63679,2.4002,77.05,-0.2089,0.0729,0.2818,935.5764,0.173845,-403.111585,-403.104537,-403.103593,-403.142363,30.112,-1903.070389642,-1916.4231536531,-1927.685057676,-1766.135375662 -gdb_71243,CC12CC3C(C1)OC23C,2.20668,2.02145,1.62074,1.5125,81.27,-0.2306,0.0842,0.3148,979.7599,0.183052,-387.067313,-387.059406,-387.058462,-387.098966,32.546,-2023.8934825381,-2037.5963965711,-2049.451296599,-1881.1301649661 -gdb_71244,CC12CC3C(CC13C)C2,2.14991,1.99977,1.58394,0.1702,88.86,-0.2572,0.0863,0.3435,1022.0217,0.207254,-351.140914,-351.132851,-351.131907,-351.172587,33.823,-2206.4120052961,-2221.7947609221,-2234.83565296,-2050.5462998041 -gdb_71245,CC12CC3C(CC13C)O2,2.16697,2.07009,1.64384,1.5353,81.78,-0.2339,0.0861,0.32,975.3361,0.182755,-387.065984,-387.058038,-387.057094,-387.097668,32.683,-2023.0595230771,-2036.7379642591,-2048.592864287,-1880.3156582841 -gdb_71246,CC12CC3C(CC13O)C2,2.20994,2.01683,1.62016,1.2947,81.5,-0.246,0.0717,0.3178,972.5362,0.18369,-387.06728,-387.059455,-387.058511,-387.098758,32.69,-2023.872774741,-2037.6271445121,-2049.48204454,-1880.999643094 -gdb_71247,CC12CC3C(CC13O)O2,2.22658,2.09726,1.68592,2.1292,74.6,-0.2359,0.0709,0.3068,924.8713,0.159415,-422.991401,-422.983821,-422.982877,-423.022716,31.373,-1839.9247864811,-1852.0551629601,-1862.724070978,-1710.0643089671 -gdb_71248,CC12CC3CC1(C)C3O2,2.22316,2.06472,1.58491,1.5117,81.38,-0.2347,0.0891,0.3238,981.8983,0.183102,-387.067985,-387.060097,-387.059153,-387.099605,32.52,-2024.3151685861,-2038.0300052901,-2049.884905318,-1881.5311432171 -gdb_71249,CC12CC3CC1(O)C3O2,2.29102,2.08358,1.61999,2.1861,74.18,-0.2317,0.0707,0.3024,932.7042,0.159438,-422.992492,-422.984869,-422.983925,-423.023883,31.383,-1840.6093988001,-1852.7127923921,-1863.38170041,-1710.7966119701 -gdb_71250,CC12CC3CC1(O)CC23,2.17975,2.0481,1.62017,1.1306,81.56,-0.2452,0.0773,0.3225,971.43,0.183536,-387.066901,-387.058994,-387.058049,-387.098531,32.776,-2023.63494883,-2037.3378628631,-2049.192135382,-1880.8571985511 -gdb_71251,CC12CC3CC1(O)CN23,2.22545,2.08815,1.63743,1.8648,77.78,-0.2208,0.0707,0.2915,946.2751,0.17191,-403.103312,-403.095497,-403.094553,-403.134927,32.009,-1897.8790076851,-1910.7504722931,-1922.012376316,-1761.4692187381 -gdb_71252,CC12CC3N(CC13O)C2,2.23938,2.04274,1.62425,2.2112,77.8,-0.2178,0.0548,0.2726,951.426,0.171874,-403.093202,-403.08539,-403.084446,-403.124807,31.979,-1891.5348916951,-1904.4082388301,-1915.670142853,-1755.118827658 -gdb_71253,CC12CC3NC1(C)C3O2,2.24943,2.08038,1.60706,0.9801,77.86,-0.2239,0.079,0.3029,958.637,0.171498,-403.106047,-403.09824,-403.097296,-403.137645,31.953,-1899.5952448,-1912.47172948,-1923.733633503,-1763.1747882001 -gdb_71254,CC12CC3OC1(C)C3N2,2.24978,2.04648,1.61309,1.3796,77.73,-0.2243,0.0733,0.2977,959.9766,0.171596,-403.105503,-403.097688,-403.096744,-403.137134,31.905,-1899.2538799041,-1912.125344512,-1923.387248535,-1762.854131101 -gdb_71255,CC12CC3OC1(C)C3O2,2.28354,2.07517,1.61532,0.5261,74.1,-0.2365,0.0792,0.3157,942.1303,0.158664,-422.992425,-422.984658,-422.983714,-423.024088,31.294,-1840.5673556971,-1852.5803879931,-1863.2492960111,-1710.925251315 -gdb_71256,CC12CN3C(CC13C)C2,2.20823,2.03226,1.60035,1.6196,84.92,-0.22,0.0828,0.3028,996.511,0.195653,-367.177532,-367.169575,-367.168631,-367.209164,33.058,-2080.785958514,-2095.3460498411,-2107.793945874,-1931.27189912 -gdb_71257,CC12CN3CC1(O)CC23,2.22169,2.07213,1.62838,1.2958,77.68,-0.213,0.067,0.28,948.7591,0.171972,-403.092646,-403.084849,-403.083905,-403.124232,31.95,-1891.185996691,-1904.0687564611,-1915.330660484,-1754.758009983 -gdb_71258,CC12OC3CC1(O)CC23,2.22808,2.07898,1.65722,2.2875,73.97,-0.233,0.0707,0.3036,929.5705,0.159326,-422.991774,-422.984022,-422.983078,-423.023402,31.471,-1840.1588473381,-1852.181292269,-1862.850200287,-1710.494780141 -gdb_71259,OC12CC3C(CC13O)C2,2.25351,2.06526,1.66449,2.3641,74.03,-0.2457,0.067,0.3127,919.9223,0.160547,-422.995664,-422.98828,-422.987335,-423.026725,31.221,-1842.599857348,-1854.8532255911,-1865.5215061,-1712.579992548 -gdb_71260,OC12CC3N(CC13O)C2,2.33947,2.07091,1.67821,2.5015,70.35,-0.221,0.0559,0.2769,894.6364,0.14874,-439.020646,-439.013212,-439.012268,-439.052003,30.456,-1709.672115842,-1721.0049283821,-1731.080840395,-1586.2153676731 -gdb_71261,CC12CC3C(CC1=O)C23,2.48411,1.99384,1.40383,2.8736,77.92,-0.2322,-0.0078,0.2244,973.6654,0.16026,-385.898714,-385.891171,-385.890227,-385.930356,30.488,-1918.438712561,-1930.5929343821,-1941.2618424,-1789.0394541621 -gdb_71262,CC12CC3C(CC1=O)N23,2.50735,2.04152,1.4391,2.4806,74.46,-0.2401,-0.0215,0.2186,945.3562,0.14841,-401.943124,-401.935636,-401.934692,-401.974799,29.73,-1797.7022159071,-1809.0017704701,-1819.077682483,-1674.7010392721 -gdb_71263,CC12CC3C(NC1=O)C23,2.53261,2.03666,1.44872,3.6434,74.56,-0.2296,0.0298,0.2594,940.6034,0.149294,-401.963003,-401.955613,-401.954669,-401.994362,29.951,-1810.1764673181,-1821.5375177631,-1831.613429776,-1686.9769978391 -gdb_71264,CC12CC3C(OC1=N)C23,2.53572,2.0768,1.45319,2.8492,75.62,-0.2448,0.0275,0.2724,939.2337,0.149306,-401.939152,-401.931949,-401.931005,-401.970384,29.344,-1795.209750159,-1806.688144787,-1816.7640568,-1671.9305870371 -gdb_71265,CC12CC3C(OC1=O)C23,2.54658,2.08359,1.46449,4.2412,70.39,-0.2601,0.0112,0.2712,919.4818,0.137118,-421.840948,-421.833872,-421.832928,-421.872135,28.398,-1745.8567948181,-1756.526330345,-1766.009246353,-1629.2869579241 -gdb_71266,CC12CC3C1N3CC2=O,2.53454,2.0164,1.42754,2.3234,74.37,-0.2335,-0.0162,0.2173,947.2736,0.148423,-401.934721,-401.927309,-401.926365,-401.966273,29.593,-1792.4292577801,-1803.776503027,-1813.85241504,-1669.3508975381 -gdb_71267,CC12CN3C(CC1=O)C23,2.54486,2.00623,1.404,1.2346,74.08,-0.2346,-0.0178,0.2168,952.5942,0.148496,-401.934104,-401.926657,-401.925712,-401.96573,29.653,-1792.042084727,-1803.367367159,-1813.442651663,-1669.010160151 -gdb_71268,CC12NC3C(OC1=N)C23,2.56667,2.13905,1.47328,3.5527,72.15,-0.2263,0.0201,0.2464,912.9995,0.137572,-417.968081,-417.960992,-417.960048,-417.999207,28.799,-1664.758786676,-1675.419537077,-1684.902453085,-1547.790481567 -gdb_71269,CC12NC3C(OC1=O)C23,2.57359,2.14864,1.48507,5.0833,66.91,-0.2354,0.0052,0.2405,893.4103,0.125365,-437.869245,-437.862288,-437.861344,-437.900309,27.874,-1615.009245647,-1624.864274492,-1633.754194495,-1504.739599113 -gdb_71270,CC12OC3C(CC1=O)C23,2.53364,2.10088,1.44114,3.3724,70.91,-0.235,-0.021,0.214,924.9823,0.135812,-421.815504,-421.808149,-421.807204,-421.847085,29.169,-1729.890455822,-1740.3849163381,-1749.867204837,-1613.5678574741 -gdb_71271,CC12OC3C(NC1=O)C23,2.58172,2.14972,1.48531,4.0737,67.69,-0.2269,0.0103,0.2371,892.786,0.124991,-437.877548,-437.870455,-437.869511,-437.908677,28.459,-1620.219452874,-1629.989140495,-1638.879060498,-1509.9905944251 -gdb_71272,CC12OC3C(OC1=N)C23,2.58539,2.18792,1.4904,3.2857,68.78,-0.2372,0.0069,0.2441,891.7102,0.124733,-437.852459,-437.845469,-437.844525,-437.883554,28.043,-1604.4758795731,-1614.310200621,-1623.200120624,-1494.2256858181 -gdb_71273,CC12OC3C(OC1=O)C23,2.59096,2.19901,1.50094,4.5533,63.58,-0.2506,-0.0086,0.242,872.5985,0.112584,-457.752825,-457.745973,-457.745029,-457.783865,27.071,-1554.2255863621,-1563.2579509081,-1571.554874906,-1450.6784437451 -gdb_71274,OC12CC3C(CC1=O)C23,2.61674,2.0063,1.42768,2.6558,70.85,-0.2482,-0.0226,0.2256,922.6877,0.136977,-421.826689,-421.819678,-421.818734,-421.857774,28.852,-1736.9091439871,-1747.6194675991,-1757.102383607,-1620.275301175 -gdb_71275,OC12CC3C(NC1=O)C23,2.67863,2.04268,1.47087,3.6395,67.49,-0.2417,0.0198,0.2615,890.832,0.125993,-437.890913,-437.88402,-437.883076,-437.921765,28.38,-1628.6061106591,-1638.5013000801,-1647.391220083,-1518.203432217 -gdb_71276,OC12CC3C(OC1=N)C23,2.67377,2.08546,1.47901,2.3556,68.58,-0.2537,0.0169,0.2706,888.8582,0.125896,-437.867098,-437.860373,-437.859429,-437.897837,27.85,-1613.6619838241,-1623.662594757,-1632.55251476,-1503.1883968651 -gdb_71277,OC12CC3C(OC1=O)C23,2.67586,2.09575,1.48984,3.2548,63.41,-0.2668,-0.0007,0.2661,869.7849,0.113711,-457.76702,-457.760404,-457.75946,-457.797729,26.907,-1563.1330766171,-1572.313533287,-1580.610457285,-1459.3782285211 -gdb_71278,OC12CC3C1N3CC2=O,2.67296,2.02707,1.45236,1.5199,67.4,-0.2447,-0.0312,0.2136,896.4529,0.125087,-437.861166,-437.854278,-437.853334,-437.892157,27.996,-1609.9396004361,-1619.837927402,-1628.727847405,-1499.6241457451 -gdb_71279,OC12CN3C(CC1=O)C23,2.68121,2.01798,1.42942,1.5648,67.11,-0.2396,-0.0331,0.2066,901.5596,0.125192,-437.861284,-437.854379,-437.853435,-437.89233,28.005,-1610.0136464981,-1619.901305811,-1628.791225814,-1499.7327048021 -gdb_71280,CC12CC3C(CC=C1)C23,2.59692,1.91671,1.3981,0.2983,86.34,-0.2303,0.0268,0.2571,1011.5081,0.184773,-349.943903,-349.936446,-349.935502,-349.975135,31.473,-2083.128449611,-2097.1143702031,-2108.969270231,-1940.3569744221 -gdb_71281,CC12CC3C(OC=N1)C23,2.75766,2.03656,1.49831,1.95,74.28,-0.2434,0.0207,0.2641,918.5536,0.149662,-401.93375,-401.926813,-401.925869,-401.964582,28.716,-1791.819946541,-1803.465258563,-1813.541170576,-1668.2897798191 -gdb_71282,CC12CC3C1N3CC=C2,2.66735,1.96444,1.43624,1.0716,82.96,-0.2316,0.019,0.2507,976.9543,0.172648,-365.980251,-365.972888,-365.971944,-366.011405,30.757,-1957.3329753991,-1970.4887015841,-1981.750605607,-1820.8899284751 -gdb_71283,CC12CN3C(CC=C1)C23,2.63608,1.97006,1.41286,1.5767,82.21,-0.2251,0.0165,0.2416,983.682,0.173102,-365.981461,-365.974151,-365.973207,-366.01254,30.626,-1958.092261289,-1971.2812454511,-1982.543149474,-1821.60215119 -gdb_71284,CC12OC3C(CC=C1)C23,2.75064,1.97785,1.44211,1.6344,79.02,-0.2179,0.0103,0.2283,958.466,0.160318,-385.865329,-385.858058,-385.857114,-385.896459,30.187,-1897.489324596,-1909.8142288651,-1920.483136883,-1767.768781589 -gdb_71285,OC12CC3C(CC=C1)C23,2.6217,1.95567,1.41694,1.2118,78.84,-0.2345,0.0215,0.2561,962.0675,0.160913,-385.868862,-385.861617,-385.860673,-385.899939,30.452,-1899.706313893,-1912.047533396,-1922.716441414,-1769.9525129091 -gdb_71286,OC12CC3C1N3CC=C2,2.69081,2.00624,1.45623,2.0238,75.56,-0.234,0.0135,0.2475,927.8312,0.148799,-401.90446,-401.89732,-401.896376,-401.935436,29.721,-1773.440207931,-1784.9581356261,-1795.034047639,-1650.0004025051 -gdb_71287,OC12CN3C(CC=C1)C23,2.65689,2.01143,1.43233,2.439,74.78,-0.2241,0.0103,0.2344,934.5842,0.149101,-401.905353,-401.89823,-401.897286,-401.936302,29.672,-1774.000573468,-1785.529168816,-1795.605080829,-1650.543825299 -gdb_71288,CC12CC3C(CCC1)C23,2.48631,1.81063,1.36811,0.1398,88.17,-0.2423,0.0871,0.3295,1063.6241,0.208858,-351.15037,-351.142629,-351.141685,-351.181841,32.844,-2212.3457304001,-2227.9305439241,-2240.971435962,-2056.3532680901 -gdb_71289,CC12CC3C(CCO1)C23,2.52162,1.92928,1.43016,1.1857,81.07,-0.237,0.0878,0.3247,1002.8492,0.184782,-387.072329,-387.06483,-387.063886,-387.103639,31.421,-2027.0410676821,-2041.0000053871,-2052.854905415,-1884.0625145231 -gdb_71290,CC12CC3C(COC1)C23,2.57085,1.87711,1.42266,1.434,81.41,-0.2324,0.091,0.3234,1004.3386,0.184804,-387.069607,-387.062094,-387.06115,-387.100904,31.286,-2025.3329881841,-2039.2831407631,-2051.138040791,-1882.3462774081 -gdb_71291,CC12CC3C(COC1)N23,2.61739,1.92208,1.46449,0.5533,77.79,-0.23,0.0891,0.3191,972.4129,0.173035,-403.113861,-403.106435,-403.105491,-403.145119,30.532,-1904.4986001261,-1917.6141657351,-1928.876069758,-1767.8647904661 -gdb_71292,CC12CC3C(OCC1)C23,2.61794,1.82784,1.40415,1.4237,80.9,-0.2247,0.0852,0.3099,1010.5895,0.184816,-387.066259,-387.058757,-387.057813,-387.097615,31.324,-2023.2320880521,-2037.1891432301,-2049.044043258,-1880.2824003071 -gdb_71293,CC12CC3C(OCO1)C23,2.6555,1.95426,1.47356,1.6796,73.59,-0.2357,0.0875,0.3232,949.6045,0.160781,-422.992916,-422.985675,-422.984731,-423.024107,29.83,-1840.8754626161,-1853.2185646461,-1863.8874726641,-1710.9371739861 -gdb_71294,CC12CC3C1N3CCC2,2.53884,1.85317,1.40122,1.1877,84.82,-0.2225,0.0863,0.3087,1030.8389,0.19682,-367.185685,-367.178035,-367.177091,-367.217098,32.125,-2085.902039391,-2100.6547759811,-2113.102672014,-1936.2505555261 -gdb_71295,CC12CC3C1N3CCO2,2.5813,1.96639,1.46294,0.922,77.78,-0.2172,0.0922,0.3094,971.903,0.172712,-403.106236,-403.098826,-403.097882,-403.137501,30.685,-1899.7138440011,-1912.839449754,-1924.101353777,-1763.0844269041 -gdb_71296,CC12CCCC3C(O1)C23,2.64445,1.86892,1.41473,1.4976,80.9,-0.2229,0.0856,0.3085,1007.5375,0.184558,-387.075386,-387.067859,-387.066915,-387.106697,31.492,-2028.959362695,-2042.9007301481,-2054.755630176,-1885.9814370451 -gdb_71297,CC12CCOC3C(O1)C23,2.78586,1.88408,1.45233,1.6597,73.65,-0.215,0.0738,0.2888,955.8219,0.16042,-422.988518,-422.981226,-422.980282,-423.019695,30.027,-1838.1156780341,-1850.426777105,-1861.095685123,-1708.168604278 -gdb_71298,CC12CN3C(CCC1)C23,2.51109,1.86088,1.37222,1.8469,84.25,-0.2211,0.0792,0.3003,1039.2816,0.197147,-367.187108,-367.179418,-367.178474,-367.218615,32.064,-2086.794984698,-2101.5226209281,-2113.970516961,-1937.202486679 -gdb_71299,CC12CN3C(CCO1)C23,2.54968,1.98054,1.43395,0.9172,77.18,-0.2327,0.0815,0.3141,979.0272,0.173122,-403.108374,-403.100946,-403.100002,-403.139711,30.588,-1901.0554582431,-1914.1697688341,-1925.431672857,-1764.471221794 -gdb_71300,CC12CN3C(COC1)C23,2.60413,1.92089,1.42616,1.6647,77.57,-0.2292,0.0804,0.3096,981.1624,0.173065,-403.105853,-403.098413,-403.097469,-403.137155,30.488,-1899.4735080541,-1912.5802885371,-1923.84219256,-1762.86730879 -gdb_71301,CC12COCC3C(O1)C23,2.71452,1.92639,1.45118,2.5426,74.24,-0.2262,0.0833,0.3096,957.5574,0.160252,-422.987586,-422.980212,-422.979267,-423.018873,30.011,-1837.5308396461,-1849.790482979,-1860.458763488,-1707.65279188 -gdb_71302,OC12CC3C(CCC1)C23,2.50664,1.84656,1.38765,1.2404,80.9,-0.2362,0.0788,0.315,1013.1777,0.185243,-387.077123,-387.069643,-387.068699,-387.108377,31.709,-2030.049345828,-2044.0202062041,-2055.875106232,-1887.0356521651 -gdb_71303,OC12CC3C(COC1)C23,2.59133,1.91467,1.44274,0.3539,74.13,-0.2306,0.0712,0.3019,954.7062,0.161122,-422.994645,-422.987403,-422.986459,-423.025708,30.161,-1841.9604256771,-1854.302900198,-1864.9718082161,-1711.9418158951 -gdb_71304,OC12CC3C(OCC1)C23,2.64343,1.8636,1.42511,1.5789,73.77,-0.2316,0.0744,0.306,960.0322,0.161156,-422.992555,-422.985319,-422.984375,-423.023681,30.193,-1840.648931867,-1852.995171442,-1863.66407946,-1710.6698551521 -gdb_71305,OC12CC3C1N3CCC2,2.55826,1.89205,1.42219,2.1534,77.58,-0.2247,0.0739,0.2986,980.5168,0.173174,-403.111643,-403.104254,-403.10331,-403.142837,30.994,-1903.1067851641,-1916.2455686061,-1927.507472629,-1766.4328149281 -gdb_71306,OC12CN3C(CCC1)C23,2.52964,1.89743,1.39164,2.7155,77.04,-0.2195,0.0693,0.2887,989.399,0.173321,-403.112785,-403.105316,-403.104371,-403.144117,31.031,-1903.823400442,-1916.911983164,-1928.173259678,-1767.236026448 -gdb_71307,OC12CN3C(COC1)C23,2.62202,1.96021,1.44699,1.5029,70.33,-0.2272,0.0612,0.2884,931.6652,0.149224,-439.029759,-439.022564,-439.02162,-439.060844,29.438,-1715.3906053591,-1726.87339255,-1736.949304563,-1591.763174742 -gdb_71308,CC12CC3C1C(C#C)C23,3.27287,1.45189,1.15756,0.6041,86.51,-0.253,0.0478,0.3008,1095.4301,0.158329,-348.651805,-348.643807,-348.642863,-348.683852,32.164,-1900.1769456431,-1912.0462783781,-1922.715186396,-1771.2878520611 -gdb_71309,CC12CC3C1C(C#C)N23,3.37832,1.4895,1.19194,1.7531,83.3,-0.2311,0.0295,0.2606,1058.7034,0.146394,-364.684233,-364.676309,-364.675365,-364.716216,31.531,-1771.9216361511,-1782.9482242991,-1793.024136312,-1649.36975596 -gdb_71310,CC12CC3C1C(C#N)C23,3.27494,1.47444,1.17251,4.0077,80.83,-0.2968,0.0279,0.3247,1062.5455,0.148177,-364.76084,-364.753218,-364.752274,-364.792713,30.01,-1819.993218114,-1831.2093139801,-1841.285225993,-1697.3723119331 -gdb_71311,CC12CC3C1C(C#N)N23,3.37923,1.51327,1.20757,4.3458,77.58,-0.2531,0.0081,0.2612,1026.4611,0.136129,-380.791297,-380.783736,-380.782792,-380.823101,29.447,-1690.501088383,-1700.8662820451,-1710.349198053,-1574.2142580481 -gdb_71312,CC12CN3C1C(C#C)C23,3.25955,1.47599,1.16398,1.6782,82.45,-0.2358,0.0406,0.2764,1074.4104,0.146591,-364.68257,-364.674651,-364.673707,-364.714631,31.403,-1770.878088684,-1781.907814377,-1791.98372639,-1648.375154195 -gdb_71313,CC12CN3C1C(C#N)C23,3.26113,1.49873,1.17864,3.0244,76.93,-0.252,0.0197,0.2717,1042.0536,0.136339,-380.790192,-380.782633,-380.781689,-380.822091,29.31,-1689.807690938,-1700.174139618,-1709.657055626,-1573.580473958 -gdb_71314,CC12OC3C1C(C#C)C23,3.34375,1.46244,1.16952,1.2161,78.18,-0.2326,0.0421,0.2747,1052.2245,0.133796,-384.568118,-384.560258,-384.559314,-384.600179,31.05,-1711.3293671111,-1721.507563091,-1730.990479099,-1595.563996755 -gdb_71315,CC12OC3C1C(C#N)C23,3.34595,1.48297,1.18344,2.643,72.83,-0.2508,0.0215,0.2723,1020.7037,0.123563,-400.67604,-400.668553,-400.667608,-400.707933,28.915,-1630.4472220651,-1639.970298649,-1648.859591143,-1520.9538041641 -gdb_71316,OC12CC3C1C(C#C)C23,3.4286,1.46546,1.18142,1.7857,79.12,-0.2445,0.0505,0.295,1046.7934,0.134636,-384.577451,-384.569663,-384.568719,-384.609409,31.03,-1717.185908608,-1727.409285236,-1736.892201244,-1601.3559048251 -gdb_71317,OC12CC3C1C(C#N)C23,3.45188,1.48065,1.1945,4.9337,73.62,-0.2735,0.03,0.3035,1015.9158,0.124519,-400.686381,-400.679006,-400.678062,-400.718095,28.839,-1636.936292634,-1646.5296502261,-1655.419570229,-1527.330550622 -gdb_71318,OC12CN3C1C(C#C)C23,3.41426,1.48502,1.18524,1.8225,75.45,-0.2506,0.0429,0.2935,1027.3454,0.122952,-400.610395,-400.60271,-400.601766,-400.642333,30.197,-1589.25439376,-1598.653223562,-1607.543143565,-1479.789213764 -gdb_71319,OC12CN3C1C(C#N)C23,3.43572,1.49939,1.1974,3.9303,70.11,-0.2699,0.0214,0.2913,997.2844,0.112729,-416.717771,-416.710476,-416.709532,-416.749485,28.076,-1508.0296288001,-1516.7840068591,-1525.080930857,-1404.801260755 -gdb_71320,CC12CC3C1C(C2)C3=O,3.69677,1.42642,1.25789,3.2783,79.07,-0.2336,-0.0135,0.2201,1045.953,0.159884,-385.876068,-385.868545,-385.867601,-385.907711,30.331,-1904.228143747,-1916.3949157481,-1927.063823766,-1774.8295128571 -gdb_71321,CC12CC3C1C(O2)C3=O,3.84884,1.46918,1.29824,3.6756,72.09,-0.2292,-0.0283,0.201,995.2931,0.135546,-421.796173,-421.788817,-421.787873,-421.827763,29.003,-1717.7600793431,-1728.2539123501,-1737.736828358,-1601.4431285761 -gdb_71322,CC12CC3C1N(C2)C3=O,3.6628,1.51277,1.34703,4.1994,75.27,-0.2308,-0.0063,0.2246,991.1769,0.14875,-401.923599,-401.91632,-401.915376,-401.954991,29.123,-1785.4501026821,-1796.880806626,-1806.956718639,-1662.2713410001 -gdb_71323,CC12CC3N1C(C2)C3=O,3.7788,1.4676,1.28949,2.9387,75.37,-0.244,-0.0286,0.2153,1012.5092,0.148196,-401.918159,-401.910753,-401.909809,-401.949718,29.506,-1782.036453722,-1793.3874640231,-1803.463376036,-1658.9624860431 -gdb_71324,CC12CN3C1C(N2)C3=O,3.71516,1.54416,1.38301,3.4127,72.41,-0.2219,-0.0142,0.2077,960.3905,0.137435,-417.964541,-417.957418,-417.956474,-417.995813,28.35,-1662.537404816,-1673.1768199111,-1682.659735919,-1545.660716021 -gdb_71325,CC12CN3C1C(O2)C3=N,3.88001,1.52743,1.35761,3.1853,73.88,-0.2321,-0.0087,0.2234,972.6288,0.136551,-417.941681,-417.934473,-417.933529,-417.973012,28.704,-1648.1925490761,-1658.7786259061,-1668.261541914,-1531.352883312 -gdb_71326,CC12CN3C1C(O2)C3=O,3.81873,1.55083,1.38865,4.0693,68.6,-0.2345,-0.0256,0.2089,943.7446,0.124359,-437.839646,-437.832571,-437.831626,-437.870915,27.801,-1596.4356067561,-1606.216589539,-1615.105882033,-1486.2945995671 -gdb_71327,OC12CC3C1C(C2)C3=O,3.74631,1.44542,1.27244,2.6618,71.7,-0.2372,-0.0169,0.2204,991.7343,0.136014,-421.802035,-421.794671,-421.793726,-421.833617,29.337,-1721.4385371011,-1731.927350036,-1741.409638535,-1605.1165662621 -gdb_71328,OC12CC3C1N(C2)C3=O,3.70804,1.53605,1.36404,3.7027,68,-0.2349,-0.0109,0.224,937.5058,0.124854,-437.848313,-437.841171,-437.840226,-437.879698,28.121,-1601.8742272591,-1611.613166939,-1620.502459433,-1491.806011114 -gdb_71329,CC12CC3C1C(C=O)C23,3.05532,1.53948,1.20884,2.3386,80.69,-0.2454,-0.0245,0.2208,1061.165,0.158228,-385.827499,-385.819466,-385.818522,-385.860045,30.962,-1873.7506591261,-1885.5974015371,-1896.266309555,-1744.9186688631 -gdb_71330,CC12CC3C1C(C=O)N23,3.19143,1.52312,1.23244,1.98,76.89,-0.2423,-0.0318,0.2105,1036.5681,0.146144,-401.859807,-401.851775,-401.850831,-401.892578,30.426,-1745.4200485541,-1756.3782382211,-1766.454150234,-1623.1066217831 -gdb_71331,CC12CC3C1N(C=O)C23,3.22457,1.44057,1.18791,4.0507,78.35,-0.2301,0.022,0.2521,1070.0161,0.147067,-401.883529,-401.875736,-401.874792,-401.915818,30.107,-1760.305817052,-1771.4139813701,-1781.489893383,-1637.6899309431 -gdb_71332,CC12CN3C1C(C=O)C23,3.04635,1.57438,1.21788,1.2577,76.77,-0.2384,-0.0339,0.2044,1037.8991,0.146502,-401.858024,-401.850069,-401.849125,-401.890575,30.229,-1744.301200007,-1755.3077078671,-1765.38361988,-1621.849721256 -gdb_71333,CC12NC3C1N(C=O)C23,3.27917,1.43232,1.18628,2.6687,74.34,-0.2359,0.0155,0.2514,1051.7019,0.135484,-417.917561,-417.90986,-417.908915,-417.949865,29.463,-1633.057031996,-1643.333746889,-1652.816035388,-1516.827932489 -gdb_71334,CC12OC3C1C(C=O)C23,3.10036,1.59313,1.23029,2.3371,73.03,-0.2384,-0.0343,0.204,1009.217,0.133851,-421.744867,-421.737015,-421.736071,-421.777332,29.807,-1685.5651025891,-1695.7476911321,-1705.23060714,-1569.7972221971 -gdb_71335,CC12OC3C1N(C=O)C23,3.32629,1.4248,1.18539,2.486,70.22,-0.2423,0.0104,0.2526,1036.8232,0.122346,-437.795701,-437.788048,-437.787104,-437.828015,29.022,-1568.8597237511,-1578.278006332,-1587.167926335,-1459.374463467 -gdb_71336,OC12CC3C1C(C=O)C23,3.49508,1.30742,1.08213,4.0881,73.74,-0.237,-0.0184,0.2186,1104.9137,0.135039,-421.756086,-421.748428,-421.747484,-421.788311,29.746,-1692.6051260601,-1702.909451349,-1712.392367357,-1576.6866435081 -gdb_71337,OC12CC3C1N(C=O)C23,3.35386,1.46648,1.22203,3.9978,71.05,-0.2299,0.0213,0.2512,1015.0088,0.123491,-437.809324,-437.801794,-437.80085,-437.841428,28.889,-1577.408278858,-1586.903745046,-1595.7936650491,-1467.791241684 -gdb_71338,OC12CN3C1C(C=O)C23,3.48587,1.32573,1.08768,3.8985,70.19,-0.2474,-0.0277,0.2198,1083.8028,0.12316,-437.787987,-437.780386,-437.779442,-437.820258,29.023,-1564.019119325,-1573.470032374,-1582.359952377,-1454.506876154 -gdb_71339,CC12CC3C1C1(CC1)C23,3.14685,1.53104,1.21013,0.2271,88.14,-0.2536,0.1013,0.3549,1103.0347,0.182502,-349.867373,-349.859533,-349.858589,-349.899167,32.288,-2035.105185841,-2048.8507704861,-2060.705670514,-1892.68637071 -gdb_71340,CC12CC3C1C1(CC1)N23,3.20591,1.60759,1.26411,1.6229,84.49,-0.2294,0.0951,0.3246,1055.3555,0.17057,-365.904227,-365.896467,-365.895523,-365.935923,31.696,-1909.6272311831,-1922.5338362951,-1933.795740318,-1773.5242941371 -gdb_71341,CC12CC3C1C1(CO1)C23,3.22172,1.57003,1.23925,1.5857,80.51,-0.254,0.0933,0.3473,1049.2637,0.158854,-385.795133,-385.787602,-385.786658,-385.826737,30.505,-1853.4407028321,-1865.6024547611,-1876.271362779,-1724.0175990911 -gdb_71342,CC12CN3C1C1(CC1)C23,3.15797,1.5523,1.21735,1.9052,84.53,-0.2224,0.0842,0.3066,1083.22,0.17076,-365.897508,-365.889725,-365.888781,-365.92933,31.584,-1905.410998212,-1918.303170617,-1929.56507464,-1769.3871273 -gdb_71343,CC12CN3C1C1(CN1)C23,3.19483,1.57425,1.23293,1.7,80.75,-0.2278,0.0667,0.2945,1053.8887,0.159683,-381.938968,-381.931375,-381.930431,-381.970651,30.606,-1782.823350008,-1794.9455688701,-1805.614476888,-1653.089629312 -gdb_71344,CC12CN3C1C1(CO1)C23,3.22571,1.59092,1.24487,0.8553,76.87,-0.2346,0.0687,0.3034,1030.7936,0.147005,-401.822374,-401.814897,-401.813953,-401.854007,29.83,-1721.9305041571,-1733.236961319,-1743.312873332,-1598.9029721441 -gdb_71345,CC12OC3C1C1(CC1)C23,3.36697,1.48485,1.20654,1.7304,79.78,-0.2266,0.0944,0.321,1071.7271,0.158045,-385.783204,-385.775523,-385.774579,-385.814967,31.162,-1845.9551479711,-1858.02277355,-1868.691681568,-1716.631818161 -gdb_71346,CC12OC3C1C1(CN1)C23,3.40627,1.50768,1.22309,1.6896,76.05,-0.2275,0.0776,0.3051,1041.2158,0.146952,-401.825316,-401.817816,-401.816872,-401.856958,30.199,-1723.7766356351,-1735.06866009,-1745.144572103,-1600.754751203 -gdb_71347,CC12OC3C1C1(CO1)C23,3.43852,1.52567,1.23605,1.3569,72.24,-0.2319,0.0852,0.3171,1017.0812,0.134288,-421.709238,-421.70186,-421.700916,-421.74081,29.42,-1663.2075844281,-1673.687612237,-1683.170528245,-1546.8793384991 -gdb_71348,OC12CC3C1C1(CC1)C23,3.27141,1.53489,1.22592,1.3485,80.71,-0.2449,0.08,0.325,1055.4919,0.15904,-385.793686,-385.786152,-385.785207,-385.825228,31.051,-1852.532697309,-1864.692566711,-1875.36084722,-1723.07068801 -gdb_71349,OC12CC3C1C1(CN1)C23,3.32812,1.56036,1.24454,1.7138,76.56,-0.2402,0.0702,0.3105,1022.4784,0.148127,-401.837893,-401.830595,-401.829651,-401.869305,29.98,-1731.6688163281,-1743.0875976011,-1753.163509614,-1608.502604826 -gdb_71350,OC12CC3C1C1(CO1)C23,3.3733,1.57417,1.25634,2.0132,72.72,-0.253,0.0755,0.3285,1000.0189,0.13546,-421.722644,-421.715471,-421.714527,-421.753974,29.2,-1671.6199700821,-1682.228637236,-1691.711553244,-1555.1398669751 -gdb_71351,OC12CN3C1C1(CC1)C23,3.2872,1.55382,1.23263,1.7,77.47,-0.2381,0.0714,0.3096,1035.6579,0.147306,-401.826346,-401.818874,-401.81793,-401.857907,30.299,-1724.422969905,-1735.7325646121,-1745.808476625,-1601.350257244 -gdb_71352,OC12CN3C1C1(CN1)C23,3.34812,1.57064,1.24609,1.3961,73.29,-0.2433,0.0545,0.2978,1006.0237,0.136314,-417.868728,-417.861487,-417.860543,-417.900144,29.255,-1602.413884999,-1612.979254032,-1622.46217004,-1485.6275575 -gdb_71353,OC12CN3C1C1(CO1)C23,3.38834,1.58583,1.25801,0.67,69.43,-0.2527,0.0566,0.3094,983.4984,0.123645,-437.752177,-437.745077,-437.744133,-437.783501,28.452,-1541.5480220351,-1551.313317093,-1560.203237096,-1431.4415278411 -gdb_71354,CC12CC3C1C1CC1C23,2.85624,1.85471,1.48936,0.0448,85.52,-0.247,0.0973,0.3443,978.655,0.184732,-349.899651,-349.892438,-349.891494,-349.930891,30.519,-2055.359921343,-2069.4989541311,-2081.353854159,-1912.593466226 -gdb_71355,CC12CC3C1C1CN1C23,2.89731,1.90699,1.51698,1.5475,81.9,-0.224,0.0916,0.3156,948.7848,0.173102,-365.939528,-365.932451,-365.931507,-365.970729,29.571,-1931.7789263921,-1945.1141201511,-1956.376024174,-1795.3653723911 -gdb_71356,CC12CC3C1C1OC1C23,2.88546,1.94789,1.55258,1.6871,77.72,-0.2492,0.0773,0.3265,920.4594,0.160685,-385.825596,-385.818752,-385.817808,-385.856342,28.854,-1872.5565094991,-1885.1493601111,-1895.818268129,-1742.5950030361 -gdb_71357,CC12CN3C1C1CC1C23,2.86334,1.89996,1.50577,1.7263,81.56,-0.2191,0.0825,0.3016,955.7713,0.173068,-365.930611,-365.923471,-365.922527,-365.961863,29.813,-1926.183428639,-1939.4790893311,-1950.740993354,-1789.801877597 -gdb_71358,CC12CN3C1C1NC1C23,2.8758,1.96688,1.54639,1.1456,78.08,-0.221,0.0743,0.2953,922.324,0.161752,-381.971321,-381.96445,-381.963506,-382.002113,28.887,-1803.125148685,-1815.7004290451,-1826.369337063,-1672.8323174701 -gdb_71359,CC12CN3C1C1OC1C23,2.88708,1.99488,1.56596,0.6957,73.79,-0.2302,0.0628,0.293,899.5097,0.148968,-401.853288,-401.846525,-401.845581,-401.884015,28.139,-1741.3293173831,-1753.083815971,-1763.159727984,-1617.733262216 -gdb_71360,CC12OC3C1C1CC1C23,3.00444,1.8273,1.50391,1.8953,77.59,-0.2253,0.0916,0.3169,940.4577,0.160235,-385.815901,-385.808853,-385.807909,-385.846998,29.442,-1866.472809744,-1878.93764852,-1889.606556538,-1736.73155894 -gdb_71361,CC12OC3C1C1CN1C23,3.05976,1.86905,1.52942,1.8102,74.11,-0.2244,0.0833,0.3076,912.3185,0.148525,-401.853916,-401.847017,-401.846073,-401.884898,28.504,-1741.7233930351,-1753.392550399,-1763.468462412,-1618.2873526631 -gdb_71362,CC12OC3C1C1NC1C23,3.01108,1.89187,1.54498,2.8456,74.17,-0.226,0.0774,0.3034,906.8987,0.148877,-401.857454,-401.850639,-401.849695,-401.888208,28.56,-1743.9435198771,-1755.665387997,-1765.74130001,-1620.3644074531 -gdb_71363,CC12OC3C1C1OC1C23,3.02363,1.9159,1.56336,1.5881,69.91,-0.2348,0.0644,0.2992,884.4069,0.136078,-421.73954,-421.732827,-421.731883,-421.77024,27.823,-1682.222362146,-1693.1196834401,-1702.602599448,-1565.346928369 -gdb_71364,OC12CC3C1C1CC1C23,2.94543,1.91593,1.54677,1.324,78.03,-0.243,0.0791,0.3221,918.7555,0.161462,-385.831666,-385.824918,-385.823974,-385.862198,29.15,-1876.365489129,-1889.0185806051,-1899.687488623,-1746.26969574 -gdb_71365,OC12CC3C1C1CN1C23,2.98688,1.96444,1.57086,1.5554,74.37,-0.2197,0.0732,0.2929,891.0778,0.14978,-401.871038,-401.864414,-401.86347,-401.901505,28.239,-1752.4676021331,-1764.309324472,-1774.385236485,-1628.708394626 -gdb_71366,OC12CC3C1C1NC1C23,2.992,1.98404,1.5964,3.0767,74.28,-0.2399,0.0762,0.3161,881.9239,0.15076,-401.877876,-401.871626,-401.870682,-401.907985,27.548,-1756.7585086751,-1768.83491938,-1778.910831393,-1632.774652946 -gdb_71367,OC12CC3C1C1OC1C23,3.00921,1.99872,1.60993,2.4375,69.97,-0.2529,0.0686,0.3215,862.4413,0.137849,-421.758802,-421.75258,-421.751636,-421.788928,27.015,-1694.3094405041,-1705.5148687171,-1714.997784725,-1577.073816561 -gdb_71368,OC12CN3C1C1CC1C23,2.94998,1.95956,1.56165,1.5209,74.46,-0.2355,0.0701,0.3056,896.7672,0.149847,-401.864636,-401.85796,-401.857016,-401.895167,28.393,-1748.450289515,-1760.2593813861,-1770.335293399,-1624.7312425841 -gdb_71369,OC12CN3C1C1NC1C23,2.99302,2.02458,1.60593,2.554,70.51,-0.2383,0.066,0.3044,862.171,0.139028,-417.907946,-417.901741,-417.900797,-417.938074,26.887,-1627.023532961,-1638.239001318,-1647.721917326,-1509.42897387 -gdb_71370,OC12CN3C1C1OC1C23,3.01029,2.03678,1.61752,0.9794,66.32,-0.2482,0.0542,0.3024,843.579,0.126047,-437.787679,-437.781496,-437.780552,-437.817834,26.355,-1563.8258465531,-1574.1665673641,-1583.056487367,-1452.985794338 -gdb_71371,CC12C3C(CC13O)C2=O,2.61812,1.80332,1.27306,4.048,72.75,-0.2347,0.0101,0.2448,995.0106,0.134693,-421.798258,-421.790138,-421.789193,-421.830545,31.384,-1719.068435608,-1729.0828517391,-1738.5651402381,-1603.188858614 -gdb_71372,CC12C3N(CC13O)C2=O,2.63233,1.84064,1.30791,4.4658,68.97,-0.2395,0.0017,0.2412,966.4131,0.123017,-437.83493,-437.826907,-437.825963,-437.867266,30.45,-1593.476274312,-1602.6623785631,-1611.552298566,-1484.004819226 -gdb_71373,CC12CC3C1C2(C)C3=O,2.58663,1.76692,1.25038,3.5859,79.88,-0.23,0.0148,0.2448,1048.4071,0.158217,-385.87527,-385.866753,-385.865809,-385.908014,32.65,-1903.7273915651,-1915.2704196201,-1925.939327638,-1775.0196480841 -gdb_71374,CC12CC3C1C2(O)C3=O,2.65437,1.77526,1.27226,3.7247,72.74,-0.2293,0.0066,0.2359,1001.7501,0.134598,-421.79482,-421.786678,-421.785734,-421.827054,31.442,-1716.9110596661,-1726.9116705991,-1736.394586607,-1600.998224695 -gdb_71375,CC12CC3N1C2(C)C3=O,2.65427,1.79718,1.26453,3.2111,76.55,-0.2416,-0.0075,0.2341,1023.3693,0.146559,-401.92555,-401.917101,-401.916157,-401.958441,31.774,-1786.674372741,-1797.3708911551,-1807.446803168,-1664.43624705 -gdb_71376,CC12CN3C1C2(C)C3=O,2.6032,1.79966,1.28079,4.5873,76.03,-0.2362,0.0057,0.2419,1020.8436,0.146622,-401.911826,-401.90346,-401.902516,-401.94449,31.703,-1778.0624392251,-1788.8110408861,-1798.886952899,-1655.681868991 -gdb_71377,CC12CN3C1C2(N)C3=O,2.6936,1.79978,1.28888,5.3898,72.78,-0.2345,0.0092,0.2436,993.2312,0.135383,-417.954145,-417.945892,-417.944948,-417.986579,31.726,-1656.013821252,-1665.9441511771,-1675.427067185,-1539.866297915 -gdb_71378,CC12CN3C1C2(O)C3=N,2.72846,1.80378,1.29657,2.1207,74.46,-0.2362,0.0183,0.2545,990.7882,0.135386,-417.935026,-417.926978,-417.926034,-417.967161,31.278,-1644.016476681,-1654.0754459511,-1663.558361959,-1527.681328153 -gdb_71379,CC12CN3C1C2(O)C3=O,2.68054,1.80528,1.30565,4.6002,69.16,-0.236,-0.003,0.233,973.1731,0.12297,-437.831762,-437.823758,-437.822814,-437.863977,30.472,-1591.4883258001,-1600.6863527221,-1609.576272725,-1481.940942125 -gdb_71380,CC12NC3C1C2(O)C3=O,2.69369,1.79825,1.29066,4.1697,69.07,-0.2176,0.0037,0.2213,976.2107,0.12305,-437.824353,-437.816345,-437.815401,-437.856459,30.821,-1586.839111619,-1596.0346285051,-1604.924548508,-1477.223329463 -gdb_71381,CC12OC3C1C2(C)C3=O,2.63932,1.80137,1.27727,3.7924,72.41,-0.2234,0.0017,0.2251,1005.1093,0.133684,-421.786954,-421.778612,-421.777668,-421.819617,31.418,-1711.9750738721,-1721.8501830051,-1731.333099013,-1596.3314402621 -gdb_71382,CC12OC3C1C2(O)C3=O,2.71133,1.80899,1.29744,3.5957,65.2,-0.2202,-0.0057,0.2145,959.1182,0.110059,-457.704993,-457.697018,-457.696074,-457.737158,30.229,-1524.2105758741,-1532.5382478131,-1540.8351718111,-1421.3693808821 -gdb_71383,NC12C3N(CC13O)C2=O,2.71022,1.83534,1.31898,4.3215,65.99,-0.2373,0.0028,0.2401,939.3885,0.112345,-453.87925,-453.871597,-453.870653,-453.911012,29.935,-1472.683301848,-1481.212404176,-1489.509328174,-1369.229030563 -gdb_71384,NC12CN3C1C2(O)C3=N,2.74093,1.83037,1.32535,5.2156,71.34,-0.2268,0.0194,0.2462,956.4424,0.124947,-433.979725,-433.972172,-433.971228,-434.01123,30.334,-1523.461330128,-1532.9417361,-1541.831656103,-1413.108224897 -gdb_71385,OC12CC3C1C2(O)C3=O,2.72311,1.81774,1.29402,2.0109,65.35,-0.2399,0.0015,0.2414,945.5411,0.111016,-457.720008,-457.712207,-457.711263,-457.751926,30.227,-1533.6326235091,-1542.0694820141,-1550.366406012,-1430.6364337941 -gdb_71386,OC12CN3C1C2(O)C3=N,2.73368,1.83662,1.32719,3.8457,67.63,-0.2341,0.0149,0.249,937.8977,0.111819,-453.854085,-453.846506,-453.845562,-453.8857,29.839,-1456.892037863,-1465.467575857,-1473.764499855,-1353.345522755 -gdb_71387,OC12CN3C1C2(O)C3=O,2.72353,1.84531,1.33511,4.8572,62.53,-0.245,-0.0053,0.2397,917.8574,0.099616,-473.754095,-473.746633,-473.745689,-473.785724,28.919,-1406.4183514481,-1414.178755251,-1421.8826832441,-1309.618185599 -gdb_71388,CC1(C)C2C3C1CC23O,3.09501,1.36664,1.29977,1.3753,81.83,-0.2292,0.0774,0.3065,1101.9922,0.181594,-387.04173,-387.033227,-387.032283,-387.073885,34.821,-2007.839919791,-2021.1688384601,-2033.023738488,-1865.3916117371 -gdb_71389,CC1(C)C2C3N1CC23O,3.20624,1.39914,1.3242,0.8613,78.3,-0.2203,0.0675,0.2878,1068.6422,0.169836,-403.071235,-403.062857,-403.061913,-403.103302,34.037,-1877.750401492,-1890.2685785331,-1901.530482556,-1741.6242466131 -gdb_71390,CC1(O)C2C3C1CC23O,3.23139,1.37725,1.31573,1.6214,74.8,-0.243,0.074,0.317,1054.0835,0.158043,-422.974341,-422.966095,-422.965151,-423.006246,33.644,-1829.2194829411,-1840.931938426,-1851.600846444,-1699.729235737 -gdb_71391,CC12CC3C1C2C3(C)C,3.06201,1.34847,1.28277,0.294,89.54,-0.2382,0.0926,0.3308,1158.8477,0.205057,-351.119725,-351.110829,-351.109885,-351.15227,36.097,-2193.1157170951,-2207.9757577241,-2221.016649762,-2037.797199451 -gdb_71392,CC12CC3C1C2C3(C)O,3.17584,1.36589,1.30752,1.2916,82.54,-0.2376,0.0774,0.315,1107.8521,0.181538,-387.05231,-387.043691,-387.042747,-387.084589,34.889,-2014.478965011,-2027.7350926361,-2039.589992664,-1872.1084680731 -gdb_71393,CC12CC3C1N2C3(C)C,3.02728,1.41186,1.35883,1.4164,85.85,-0.2291,0.0908,0.3199,1109.7556,0.19324,-367.164145,-367.155308,-367.154363,-367.196728,35.344,-2072.3854955311,-2086.3933789381,-2098.840647462,-1923.4681971961 -gdb_71394,CC12CC3N1C2C3(C)C,3.15872,1.36569,1.2887,1.6341,85.55,-0.2349,0.0841,0.319,1135.7834,0.193657,-367.172361,-367.163542,-367.162597,-367.204925,35.175,-2077.541109475,-2091.5602880441,-2104.007556568,-1928.6118884691 -gdb_71395,CC12CC3N1C2C3(C)O,3.27545,1.3834,1.31272,1.4082,78.68,-0.2409,0.0691,0.3099,1084.8454,0.17004,-403.103742,-403.095198,-403.094254,-403.136036,33.992,-1898.148836555,-1910.562847102,-1921.824751125,-1762.165126219 -gdb_71396,CC12CN3C1C2C3(C)C,3.18089,1.37909,1.30403,1.6918,85.9,-0.2173,0.086,0.3033,1126.1579,0.193334,-367.149878,-367.141098,-367.140154,-367.182351,35.332,-2063.432824628,-2077.4764760481,-2089.924372081,-1914.446500303 -gdb_71397,CC12OC3C1C2C3(C)C,3.20616,1.40771,1.30791,1.5994,81.93,-0.2233,0.0876,0.3108,1102.9519,0.180662,-387.039484,-387.030747,-387.029803,-387.071961,34.826,-2006.4305345771,-2019.61261614,-2031.467516168,-1864.184284421 -gdb_71398,CC12OC3C1C2C3(C)O,3.35878,1.42424,1.33054,2.297,74.42,-0.2327,0.0827,0.3154,1051.3653,0.157694,-422.974659,-422.966431,-422.965487,-423.006718,33.041,-1829.419030803,-1841.1427814501,-1851.811689468,-1700.0254199851 -gdb_71399,CC12CC3C1C2C31CC1,3.70677,1.2928,1.24969,0.4151,87.26,-0.2338,0.0969,0.3306,1128.9983,0.182942,-349.89275,-349.884901,-349.883957,-349.924516,32.39,-2051.029481734,-2064.7694187981,-2076.624318826,-1908.593096351 -gdb_71400,CC12CC3C1C2C31CO1,3.81697,1.31681,1.27129,2.0754,79.69,-0.2531,0.0941,0.3472,1078.312,0.159239,-385.822356,-385.814799,-385.813855,-385.853953,30.623,-1870.5233803391,-1882.6688170341,-1893.337725052,-1741.0958840351 -gdb_71401,CC12CC3C1N2C31CC1,3.60058,1.37662,1.31839,1.523,83.55,-0.2326,0.0925,0.3252,1076.7545,0.171095,-365.936329,-365.928594,-365.927649,-365.968009,31.609,-1929.771525101,-1942.693817938,-1953.955094452,-1793.6585479111 -gdb_71402,CC12CC3N1C2C31CC1,3.89268,1.30245,1.24815,1.6396,83.42,-0.2281,0.082,0.31,1108.5398,0.171544,-365.944572,-365.936821,-365.935877,-365.976328,31.44,-1934.944081788,-1947.8563344811,-1959.118238504,-1798.8787952821 -gdb_71403,CC12CC3N1C2C31CN1,3.968,1.31473,1.25898,1.3065,79.77,-0.2326,0.0698,0.3024,1080.9213,0.160408,-381.987341,-381.979771,-381.978827,-382.018968,30.473,-1813.177842865,-1825.3144944341,-1835.983402452,-1683.408981665 -gdb_71404,CC12CC3N1C2C31CO1,4.00395,1.32621,1.27037,0.3828,75.95,-0.2469,0.0755,0.3224,1057.8313,0.147708,-401.872044,-401.864571,-401.863627,-401.903645,29.717,-1753.0988761871,-1764.4078433851,-1774.483755398,-1630.051263886 -gdb_71405,CC12CN3C1C2C31CC1,3.90532,1.31781,1.27711,1.7987,83.54,-0.2175,0.084,0.3015,1094.6317,0.171104,-365.923113,-365.915381,-365.914437,-365.954776,31.639,-1921.478366157,-1934.4025415211,-1945.664445544,-1785.354721314 -gdb_71406,CC12OC3C1C2C31CC1,3.92172,1.30913,1.28814,1.6302,79.82,-0.2238,0.0855,0.3093,1080.065,0.158601,-385.808403,-385.80074,-385.799796,-385.840101,31.07,-1861.767747262,-1873.846668003,-1884.515576021,-1732.403629367 -gdb_71407,CC12OC3C1C2C31CN1,3.99304,1.32337,1.30238,2.1025,76.25,-0.2258,0.0818,0.3076,1051.7415,0.147419,-401.852052,-401.844558,-401.843613,-401.883654,30.111,-1740.5537162591,-1751.849505768,-1761.924790272,-1617.506731467 -gdb_71408,CC12OC3C1C2C31CO1,4.04724,1.3304,1.30618,3.2081,72.27,-0.2324,0.0804,0.3128,1032.2729,0.13482,-421.735437,-421.728087,-421.727143,-421.766922,29.295,-1679.6476927191,-1690.1452907801,-1699.628206788,-1563.2648535071 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-gdb_71413,CC12CC3C(C#C)C1N23,3.41626,1.29108,1.22137,1.3029,81.01,-0.2461,0.0379,0.284,1099.0686,0.14734,-364.727248,-364.719297,-364.718353,-364.759453,31.326,-1798.913935786,-1809.9235811911,-1819.999493204,-1676.5013625931 -gdb_71414,CC12CC3C(C#N)C1N23,3.43108,1.3001,1.23156,2.5524,75.71,-0.263,0.0164,0.2795,1069.9923,0.137089,-380.834575,-380.826991,-380.826047,-380.866596,29.24,-1717.658422885,-1728.0091838401,-1737.492099848,-1601.5077620031 -gdb_71415,CC12CC3C1C2C3C#C,4.47693,1.14849,1.04514,1.016,86.07,-0.2434,0.055,0.2984,1196.0128,0.158667,-348.674118,-348.666034,-348.66509,-348.706305,32.343,-1914.1785539601,-1925.9939209211,-1936.662828939,-1785.377311638 -gdb_71416,CC12CC3C1C2C3C#N,4.48107,1.15516,1.05054,4.4581,80.44,-0.2648,0.0353,0.3001,1165.6809,0.148513,-364.783099,-364.775398,-364.774453,-364.815094,30.182,-1833.9609409451,-1845.1274636001,-1855.202748104,-1711.4165908621 -gdb_71417,CC12CC3C1N2C3C#C,4.44082,1.1968,1.07826,1.8996,82.67,-0.2376,0.0393,0.2769,1154.6136,0.146775,-364.713435,-364.705457,-364.704513,-364.745565,31.531,-1790.246153969,-1801.2388566311,-1811.314768644,-1667.7865176011 -gdb_71418,CC12CC3C1N2C3C#N,4.44387,1.2039,1.08393,4.9961,77.04,-0.2592,0.0185,0.2777,1125.128,0.136512,-380.820391,-380.812782,-380.811838,-380.852329,29.447,-1708.757835229,-1719.0929084591,-1728.575824467,-1592.5550911001 -gdb_71419,CC12CN3C1C2C3C#C,4.6807,1.16351,1.05943,2.1535,82.55,-0.2276,0.0368,0.2644,1168.2174,0.14684,-364.699689,-364.691721,-364.690777,-364.731801,31.538,-1781.620415255,-1792.619393007,-1802.69530502,-1659.149483725 -gdb_71420,CC12CN3C1C2C3C#N,4.68959,1.17017,1.06489,5.266,76.86,-0.2487,0.0158,0.2645,1138.385,0.136596,-380.806809,-380.79921,-380.798266,-380.838731,29.444,-1700.235007991,-1710.5763563111,-1720.059272319,-1584.022223718 -gdb_71421,CC12NC3C1C2C3C#N,4.71765,1.15972,1.0658,4.4677,76.7,-0.2332,0.0336,0.2667,1137.436,0.137003,-380.815765,-380.808185,-380.807241,-380.847682,29.531,-1705.854978595,-1716.208249586,-1725.691165594,-1589.6390567771 -gdb_71422,CC12OC3C1C2C3C#C,4.9276,1.15395,1.07007,1.5326,78.42,-0.2291,0.0492,0.2783,1145.8577,0.134332,-384.590931,-384.583055,-384.582111,-384.623021,30.983,-1725.6447299281,-1735.812885764,-1745.295801772,-1609.897557333 -gdb_71423,CC12OC3C1C2C3C#N,4.92722,1.16039,1.07531,3.7702,73.03,-0.2515,0.0287,0.2802,1116.2307,0.124063,-400.698884,-400.691376,-400.690432,-400.73079,28.88,-1644.7820376611,-1654.291936556,-1663.181856559,-1535.296777377 -gdb_71424,OC12CC3C1C2C3C#C,4.59472,1.15122,1.05013,1.0327,78.22,-0.244,0.0519,0.2959,1141.9149,0.135076,-384.595455,-384.587715,-384.58677,-384.62731,31.143,-1728.4835806441,-1738.737077704,-1748.219366203,-1612.588943434 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-gdb_71453,OC12CC3C1C2CC3=O,3.95572,1.35791,1.20973,2.6841,71.29,-0.2354,-0.0108,0.2246,1024.0809,0.136684,-421.821692,-421.814444,-421.8135,-421.853118,29.264,-1733.7734815141,-1744.335085493,-1753.818001501,-1617.3536192711 -gdb_71454,OC12CC3C1C2NC3=O,4.06191,1.38606,1.24215,3.4751,67.79,-0.2281,0.0252,0.2533,991.4929,0.125724,-437.884698,-437.87757,-437.876626,-437.915885,28.767,-1624.7061422241,-1634.45386703,-1643.343787033,-1514.5136792971 -gdb_71455,OC12CC3C1C2OC3=N,4.14633,1.40073,1.25672,2.4899,69.16,-0.242,0.0235,0.2655,989.6332,0.125644,-437.861664,-437.854696,-437.853751,-437.892769,28.164,-1610.2520999181,-1620.100226164,-1628.989518658,-1500.008181253 -gdb_71456,OC12CC3C1C2OC3=O,4.1469,1.40514,1.26354,3.4587,63.8,-0.2585,0.0064,0.2649,967.1005,0.113491,-457.763018,-457.756204,-457.75526,-457.794043,27.195,-1560.6217855991,-1569.6779954871,-1577.974919485,-1457.0652303471 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-gdb_71461,CC12CC3(C#C)C(O1)C23,4.56235,1.1918,1.09821,1.5078,80.8,-0.2253,0.036,0.2614,1128.9223,0.133941,-384.598922,-384.590972,-384.590028,-384.630922,31.618,-1730.6591543471,-1740.7808745171,-1750.263790525,-1614.8555059421 -gdb_71462,CC12CC3(C#N)C(N1)C23,4.3365,1.20075,1.0963,4.1961,79.05,-0.2407,0.0207,0.2614,1119.0933,0.136919,-380.829982,-380.822373,-380.821429,-380.861814,29.899,-1714.776274048,-1725.1113472781,-1734.594263286,-1598.507013965 -gdb_71463,CC12CC3(C#N)C(O1)C23,4.5513,1.19814,1.10314,4.24,74.84,-0.2539,0.0149,0.2688,1099.9209,0.123839,-400.705737,-400.698184,-400.697239,-400.737552,29.364,-1649.082356838,-1658.5640178281,-1667.453310322,-1539.5399932351 -gdb_71464,CC12CC3C1C3(C2)C#C,4.12072,1.20048,1.08717,1.1421,88.17,-0.2288,0.0447,0.2736,1169.5749,0.158394,-348.681692,-348.673563,-348.672619,-348.713773,32.871,-1918.931307126,-1930.7184361821,-1941.3873442,-1790.0635488501 -gdb_71465,CC12CC3C1C3(C2)C#N,4.1146,1.20695,1.09257,4.7802,82.01,-0.2661,0.0242,0.2903,1140.1645,0.148374,-364.789572,-364.781849,-364.780904,-364.821462,30.583,-1838.0228067021,-1849.1755241591,-1859.250808663,-1715.4125681741 -gdb_71466,CC12CC3C1C3(N2)C#N,4.08915,1.25024,1.11871,5.0181,78.43,-0.2462,0.0106,0.2568,1105.2899,0.136788,-380.826601,-380.819014,-380.81807,-380.858402,29.885,-1712.654666119,-1723.0035445471,-1732.486460555,-1596.3659532571 -gdb_71467,CC12CC3C1C3(O2)C#C,4.01692,1.29028,1.14022,1.953,80.75,-0.2258,0.0204,0.2461,1101.5933,0.133891,-384.59721,-384.589298,-384.588354,-384.629174,31.527,-1729.5848589391,-1739.7304244511,-1749.213340459,-1613.7586202101 -gdb_71468,CC12CC3C1C3(O2)C#N,4.01575,1.29692,1.1457,5.1493,74.74,-0.2537,-0.0023,0.2514,1073.673,0.123668,-400.70152,-400.693985,-400.693041,-400.733307,29.374,-1646.4361513851,-1655.9291075371,-1664.81902754,-1536.8762175301 -gdb_71469,CC12CC3N1C3(C2)C#C,4.13684,1.23978,1.12061,1.8821,84.27,-0.238,0.0268,0.2648,1131.3358,0.146848,-364.73215,-364.724136,-364.723192,-364.76419,31.912,-1801.989984904,-1812.960097242,-1823.036009255,-1679.473872726 -gdb_71470,CC12CC3N1C3(C2)C#N,4.13054,1.2461,1.12557,5.1254,78.19,-0.2671,0.0049,0.272,1103.16,0.136654,-380.837583,-380.829945,-380.829001,-380.869443,29.756,-1719.545969957,-1729.8628454261,-1739.345761434,-1603.294280126 -gdb_71471,CC12CN3C1C3(C2)C#C,4.27321,1.21119,1.09813,2.2977,84.37,-0.2333,0.0354,0.2686,1145.77,0.14663,-364.717283,-364.709284,-364.70834,-364.749297,31.945,-1792.660808601,-1803.6403335741,-1813.716245587,-1670.128381189 -gdb_71472,CC12CN3C1C3(C2)C#N,4.27223,1.21697,1.10324,5.594,78.24,-0.2609,0.0139,0.2749,1117.1306,0.136466,-380.823153,-380.81553,-380.814586,-380.854989,29.782,-1710.491015087,-1720.8173031911,-1730.300219199,-1594.22426504 -gdb_71473,OC12CC3C1C3(C2)C#C,4.20042,1.21106,1.09906,1.3186,80.39,-0.2317,0.0423,0.2739,1114.1894,0.134542,-384.605809,-384.597823,-384.596879,-384.637889,31.846,-1734.9808088301,-1745.0799386761,-1754.562854684,-1619.227361145 -gdb_71474,OC12CC3C1C3(C2)C#N,4.19543,1.21778,1.1049,4.6761,74.41,-0.2643,0.0217,0.286,1084.8879,0.124481,-400.71318,-400.705597,-400.704653,-400.745075,29.563,-1653.7529063251,-1663.2157420451,-1672.105662048,-1544.260743442 -gdb_71475,OC12CN3C1C3(C2)C#C,4.41023,1.21818,1.10341,2.4527,76.74,-0.2382,0.0319,0.2701,1091.8015,0.123195,-400.642621,-400.635003,-400.634059,-400.674259,30.629,-1609.476498794,-1618.917371699,-1627.807291702,-1499.823066098 -gdb_71476,OC12CN3C1C3(C2)C#N,4.41165,1.2241,1.10872,4.7865,70.84,-0.265,0.0105,0.2755,1063.2487,0.113005,-416.748003,-416.740768,-416.739824,-416.779456,28.457,-1527.000480888,-1535.792509487,-1544.089433485,-1423.608332994 -gdb_71477,CC12CC3(C=O)C(O1)C23,4.067,1.20944,1.09028,3.2222,74.76,-0.2405,-0.0223,0.2182,1125.2513,0.134161,-421.777683,-421.769786,-421.768842,-421.810018,30.294,-1706.1574379331,-1716.3117885711,-1725.7947045791,-1590.3079813711 -gdb_71478,CC12CC3C1C3(C2)C=O,4.04222,1.20012,1.10128,3.1908,81.56,-0.2419,-0.0207,0.2213,1154.9882,0.158557,-385.861238,-385.853119,-385.852175,-385.893685,31.545,-1894.9221852771,-1906.7149619141,-1917.383869932,-1766.0280716231 -gdb_71479,CC12CC3C1C3(O2)C=O,4.03333,1.26889,1.14125,3.1177,74.25,-0.242,-0.0316,0.2104,1094.8924,0.133933,-421.778149,-421.770208,-421.769264,-421.810499,30.365,-1706.4498571271,-1716.5765973691,-1726.0595133771,-1590.6098132001 -gdb_71480,CC12CC3N1C3(C2)C=O,4.03075,1.23998,1.1379,3.9607,77.52,-0.2469,-0.0364,0.2105,1117.3507,0.146848,-401.909153,-401.901089,-401.900144,-401.941687,30.728,-1776.385107668,-1787.3232170471,-1797.398501551,-1653.922961264 -gdb_71481,CC12CN3C1C3(C2)C=O,3.78185,1.24552,1.09278,3.6558,77.84,-0.2467,-0.0267,0.22,1138.2373,0.146959,-401.898457,-401.890515,-401.889571,-401.930779,30.629,-1769.673271404,-1780.6879368811,-1790.763848894,-1647.078093092 -gdb_71482,OC12CC3C1C3(C2)C=O,4.10707,1.21283,1.11331,3.4253,74,-0.2432,-0.0239,0.2193,1098.2693,0.134729,-421.785566,-421.777601,-421.776657,-421.817993,30.501,-1711.1040913801,-1721.215771406,-1730.698687414,-1595.3123656461 -gdb_71483,OC12CN3C1C3(C2)C=O,3.89242,1.25362,1.09817,2.6785,70.51,-0.2502,-0.0302,0.22,1083.8449,0.123549,-437.824215,-437.816666,-437.815722,-437.856147,29.293,-1586.752515377,-1596.2360588941,-1605.125978897,-1477.027546655 -gdb_71484,CC12C=CC3C1CC23O,2.14676,2.02547,1.72218,1.2775,79.47,-0.2154,0.0112,0.2266,940.1645,0.15901,-385.841437,-385.833644,-385.8327,-385.872969,31.971,-1882.496879568,-1894.4942241391,-1905.163132157,-1753.0285951791 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-gdb_71685,CC12OC3C4C1CN4C23,2.89806,2.20122,1.69335,1.2145,72.99,-0.2265,0.0638,0.2903,854.7893,0.149703,-401.875054,-401.868672,-401.867728,-401.9054,27.059,-1754.987678277,-1766.981257794,-1777.057169807,-1631.152542181 -gdb_71686,OC12CC3C1C1CC2N31,2.74662,2.28477,1.70309,1.1264,73.66,-0.2194,0.067,0.2864,846.4092,0.150177,-401.879726,-401.873344,-401.8724,-401.909965,27.424,-1757.9194003251,-1769.912979842,-1779.988891855,-1634.017120766 -gdb_71687,OC12CC3C4C(CC14)C23,2.70272,2.23807,1.66185,1.4167,77.33,-0.2412,0.0703,0.3115,872.9321,0.161864,-385.843584,-385.837159,-385.836215,-385.873795,28.187,-1883.8441413911,-1896.6999182741,-1907.368826292,-1753.546917613 -gdb_71688,OC12CC3C4C(OC14)C23,2.73729,2.32625,1.69659,1.4954,69.44,-0.2347,0.0699,0.3047,828.5641,0.138239,-421.765354,-421.759313,-421.758369,-421.795308,26.401,-1698.4208794721,-1709.7398868141,-1719.222802822,-1581.0773239811 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-gdb_71733,CC12CN3C4C3C1(O)C24,2.62841,2.03343,1.49886,1.5403,73.57,-0.2219,0.0657,0.2876,924.6794,0.148058,-401.88583,-401.878417,-401.877472,-401.917087,30.222,-1761.749715261,-1773.0963329991,-1783.171617503,-1638.486239864 -gdb_71734,CC12OC3C4C3C1(C)C24,2.49766,2.11873,1.50602,1.2433,77.3,-0.2224,0.0887,0.3111,948.676,0.159213,-385.845649,-385.838065,-385.837121,-385.877132,30.826,-1885.139947476,-1897.268441428,-1907.937349446,-1755.640915146 -gdb_71735,CC12OC3C4C3C1(O)C24,2.57843,2.1322,1.53061,0.569,69.78,-0.2193,0.0675,0.2868,899.2227,0.135551,-421.765695,-421.758433,-421.757488,-421.796859,29.656,-1698.6348600411,-1709.1876788941,-1718.669967393,-1582.05059044 -gdb_71736,OC12CC3C4C3C1(O)C24,2.69594,2.0276,1.53003,2.1841,69.95,-0.2042,0.0583,0.2625,893.0788,0.136208,-421.767345,-421.76023,-421.759286,-421.798179,29.858,-1699.670249891,-1710.315312567,-1719.798228575,-1582.8789023201 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-gdb_71893,CC12C3CN1CC2(O)C3,2.34569,1.83922,1.62546,2.0998,78.17,-0.2028,0.0727,0.2755,969.9189,0.170829,-403.094389,-403.086146,-403.085202,-403.126567,32.691,-1892.279744878,-1904.882635634,-1916.144539657,-1756.2232434981 -gdb_71894,CC12CC3CC(C1)C23C,2.26542,1.76294,1.55813,0.3089,88.94,-0.2459,0.0829,0.3288,1051.9266,0.206297,-351.133734,-351.125255,-351.12431,-351.165915,34.542,-2201.906490676,-2217.0282025581,-2230.068467087,-2046.359559756 -gdb_71895,CC12CC3CC(C1)C23O,2.33756,1.77419,1.59294,1.1433,81.62,-0.2286,0.0748,0.3034,1002.5379,0.182848,-387.057728,-387.049545,-387.048601,-387.089641,33.346,-2017.8788087731,-2031.4085303221,-2043.26343035,-1875.278643541 -gdb_71896,CC12CC3CC(O1)C23C,2.29908,1.84084,1.59122,1.7568,81.85,-0.2319,0.0829,0.3148,1005.5509,0.182232,-387.061194,-387.052952,-387.052008,-387.093237,33.116,-2020.0537549671,-2033.5464534851,-2045.401353513,-1877.5351659051 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-gdb_71901,CC12CN3CC(O1)C23C,2.36001,1.87363,1.62135,1.0625,78.22,-0.208,0.0689,0.2769,976.3273,0.170548,-403.093299,-403.085197,-403.084253,-403.125251,32.273,-1891.595760068,-1904.2871295931,-1915.549033616,-1755.397441654 -gdb_71902,OC12CC3CC(C1)C23O,2.35571,1.80811,1.61683,1.939,74.45,-0.2252,0.0728,0.298,954.9233,0.158917,-422.98142,-422.973352,-422.972408,-423.013357,32.376,-1833.6616191521,-1845.485771239,-1856.154679257,-1704.191452236 -gdb_71903,OC12CC3OC(C1)C23O,2.40132,1.8536,1.62991,0.4475,67.41,-0.2384,0.0587,0.2972,912.0615,0.135039,-458.903922,-458.896203,-458.895259,-458.935573,30.717,-1648.6976938211,-1658.963113552,-1668.44602956,-1532.162997431 -gdb_71904,CC12CC3C(CC3O1)O2,3.1398,1.76721,1.75534,1.7948,73.54,-0.2444,0.0894,0.3338,900.9747,0.161453,-423.037024,-423.030304,-423.02936,-423.06759,28.7,-1868.5536295881,-1881.2236638071,-1891.892571825,-1738.2231478331 -gdb_71905,CC12CC3C(CN3C1)O2,3.13432,1.73036,1.6931,0.8367,77.26,-0.2059,0.0857,0.2916,926.8323,0.173883,-403.134796,-403.127974,-403.12703,-403.165412,29.263,-1917.6355010411,-1931.1300820861,-1942.391986109,-1780.5988306031 -gdb_71906,CC12CC3CC(C1)C3C2,2.99239,1.61898,1.57357,0.1356,87.58,-0.2681,0.081,0.349,1013.0939,0.209806,-351.180363,-351.17321,-351.172266,-351.211165,31.414,-2231.166607837,-2247.1203966531,-2260.161288691,-2074.7543420061 -gdb_71907,CC12CC3CC(C1)C3O2,3.12992,1.68353,1.60418,1.2082,80.14,-0.2461,0.0841,0.3302,964.2146,0.185824,-387.111252,-387.104291,-387.103346,-387.141995,30.028,-2051.465600489,-2065.7621380361,-2077.616410555,-1908.1312497271 -gdb_71908,CC12CC3CC(O1)C3C2,3.06283,1.69061,1.65912,1.4093,80.76,-0.2346,0.0833,0.318,956.9654,0.185538,-387.106285,-387.099323,-387.098379,-387.136987,30.144,-2048.3487632861,-2062.6446733241,-2074.499573352,-1904.9886846551 -gdb_71909,CC12CC3CC(O1)C3O2,3.22792,1.7541,1.68777,1.4447,73.11,-0.2504,0.0858,0.3362,909.5132,0.161612,-423.040164,-423.033432,-423.032487,-423.070786,28.601,-1870.5240078481,-1883.1865119591,-1893.854792468,-1740.2286665971 -gdb_71910,CC12CC3OC(C1)C3C2,3.06375,1.6469,1.6138,1.7608,80.15,-0.2324,0.0805,0.313,965.7668,0.185762,-387.10582,-387.098912,-387.097968,-387.136491,29.934,-2048.056971601,-2062.386767125,-2074.241667153,-1904.677440191 -gdb_71911,CC12CC3OC(C1)C3O2,3.20611,1.7135,1.64514,0.7987,72.93,-0.242,0.0777,0.3197,917.241,0.161684,-423.035466,-423.028759,-423.027815,-423.066062,28.539,-1867.5759705661,-1880.254162402,-1890.92307042,-1737.264314081 -gdb_71912,OC12CC3CC(C1)C3C2,3.03578,1.6413,1.59456,1.255,80.09,-0.2512,0.076,0.3272,961.8179,0.186287,-387.105539,-387.09865,-387.097706,-387.13612,30.278,-2047.8806415721,-2062.222359767,-2074.077259795,-1904.4446343521 -gdb_71913,OC12CC3OC(C1)C3C2,3.11339,1.66869,1.63508,0.3956,72.75,-0.2403,0.0683,0.3085,914.9387,0.162276,-423.030886,-423.024257,-423.023313,-423.061316,28.771,-1864.7019793461,-1877.429116884,-1888.098024902,-1734.286156367 -gdb_71914,CC12CC3CC(C13)C2=O,2.49877,1.94166,1.39301,3.0028,78.87,-0.2318,-0.0125,0.2193,985.9386,0.159924,-385.876451,-385.868806,-385.867862,-385.908272,30.369,-1904.468479694,-1916.5586955971,-1927.227603615,-1775.1815454061 -gdb_71915,CC12CC3CC(N13)C2=O,2.51049,2.00081,1.42849,2.4693,75.24,-0.2431,-0.0277,0.2155,956.9479,0.148306,-401.9185,-401.910988,-401.910043,-401.950205,29.526,-1782.2504342911,-1793.534928638,-1803.610213142,-1659.2680829261 -gdb_71916,CC12CC3CN(C13)C2=O,2.50639,2.02966,1.46627,3.9283,75.23,-0.2291,-0.0041,0.225,945.6793,0.148782,-401.924313,-401.916926,-401.915982,-401.955861,29.17,-1785.898144108,-1797.26107708,-1807.336989093,-1662.8172738301 -gdb_71917,CC12CC3OC(C13)C2=O,2.56379,1.98162,1.41263,3.4081,71.62,-0.2298,-0.029,0.2008,941.9139,0.135764,-421.792211,-421.784796,-421.783852,-421.823915,28.889,-1715.2738886851,-1725.730698661,-1735.2136146691,-1599.028473944 -gdb_71918,CC12CN3CC(C13)C2=O,2.54992,1.97228,1.40923,1.4891,75.09,-0.2255,-0.0224,0.2031,959.3419,0.148241,-401.906376,-401.898857,-401.897913,-401.93814,29.473,-1774.6425151751,-1785.9226169591,-1795.998528972,-1651.697186841 -gdb_71919,CC12NC3CN(C13)C2=O,2.51406,2.09363,1.47974,4.5353,71.76,-0.2304,-0.0114,0.219,921.6795,0.136985,-417.955861,-417.948579,-417.947635,-417.987282,28.765,-1657.090626696,-1667.63026786,-1677.113183868,-1540.307436742 -gdb_71920,CC12OC3CC(C13)C2=O,2.51926,2.0428,1.42718,3.2396,71.98,-0.2284,-0.0267,0.2017,939.1137,0.135629,-421.797363,-421.789929,-421.788985,-421.82908,28.989,-1718.5068150531,-1728.9517023581,-1738.434618366,-1602.2695579291 -gdb_71921,CC12OC3CN(C13)C2=N,2.52136,2.13589,1.47857,2.63,73.53,-0.2313,-0.0061,0.2252,920.3501,0.136541,-417.943057,-417.93579,-417.934846,-417.974465,28.738,-1649.0560014601,-1659.605055259,-1669.087971267,-1532.2646538891 -gdb_71922,CC12OC3CN(C13)C2=O,2.53436,2.13709,1.50068,3.6415,68.58,-0.2334,-0.0225,0.211,899.7331,0.124348,-437.841286,-437.83413,-437.833185,-437.872667,27.839,-1597.4647215161,-1607.1948760701,-1616.084168564,-1487.3939953351 -gdb_71923,OC12CC3CC(C13)C2=O,2.65639,1.95476,1.38413,2.5854,71.85,-0.2447,-0.0206,0.2241,938.7723,0.136736,-421.803625,-421.796466,-421.795522,-421.834933,28.862,-1722.4362764111,-1733.053728691,-1742.536644699,-1605.9423681061 -gdb_71924,OC12CC3CN(C13)C2=N,2.56158,2.06168,1.44384,2.1665,73.31,-0.2307,0.0012,0.2319,920.9033,0.13748,-417.951554,-417.944387,-417.943443,-417.982851,28.798,-1654.387945433,-1664.999750132,-1674.48266614,-1537.5269443631 -gdb_71925,OC12CC3CN(C13)C2=O,2.52795,2.0789,1.46345,2.9857,68.22,-0.2366,-0.0161,0.2205,901.2237,0.125397,-437.8496,-437.842591,-437.841647,-437.880803,27.824,-1602.6818313421,-1612.5042297191,-1621.394149722,-1492.4994085591 -gdb_71926,OC12CC3NC(C13)C2=O,2.7101,1.97937,1.39616,3.1552,68.27,-0.2264,-0.0244,0.202,913.6914,0.125226,-437.835958,-437.828946,-437.828001,-437.867133,28.258,-1594.121353564,-1603.941869414,-1612.831161908,-1483.921360529 -gdb_71927,OC12CC3OC(C13)C2=O,2.72915,1.99875,1.40849,2.2607,64.63,-0.2414,-0.0349,0.2065,893.0824,0.112549,-457.719275,-457.712372,-457.711428,-457.750423,27.35,-1533.1726594121,-1542.1730209991,-1550.4699449971,-1429.693287767 -gdb_71928,OC12CN3CC(C13)C2=O,2.71388,1.98355,1.40321,1.2413,68.05,-0.2312,-0.0318,0.1994,911.8873,0.124992,-437.832422,-437.825382,-437.824438,-437.863679,27.971,-1591.9024817401,-1601.705427338,-1610.595347341,-1481.753944443 -gdb_71929,CC12CC3CC(C=C1)C23,2.74004,1.90012,1.44943,0.1626,86.24,-0.2269,0.0224,0.2494,991.1293,0.184873,-349.945557,-349.938278,-349.937334,-349.976609,30.85,-2084.1663494971,-2098.2639666911,-2110.118866719,-1941.2819226881 -gdb_71930,CC12CC3OC(C=C1)C23,2.84071,1.93991,1.48288,1.8631,78.57,-0.2322,0.0024,0.2346,942.3593,0.160892,-385.868098,-385.86109,-385.860146,-385.898956,29.318,-1899.226897017,-1911.716836153,-1922.385744171,-1769.335671562 -gdb_71931,CC12OC3CC(C=C1)C23,2.85283,1.97984,1.49817,1.6666,78.87,-0.2292,0.0054,0.2345,938.2152,0.160696,-385.872684,-385.865632,-385.864688,-385.903576,29.475,-1902.104653291,-1914.566982031,-1925.235890049,-1772.234763142 -gdb_71932,OC12CC3CC(C=C1)C23,2.76499,1.94006,1.47022,1.2637,78.74,-0.2346,0.0176,0.2521,941.1678,0.160998,-385.870858,-385.863731,-385.862787,-385.90185,29.87,-1900.958821857,-1913.3740874221,-1924.04299544,-1771.151682608 -gdb_71933,OC12CC3OC(C=C1)C23,2.86652,1.98229,1.50522,1.5211,71.17,-0.2381,-0.0024,0.2357,892.4223,0.137019,-421.792769,-421.785933,-421.784989,-421.823536,28.315,-1715.6240387071,-1726.444176394,-1735.927092402,-1598.790648033 -gdb_71934,OC12CN3CC(C=C1)C23,2.82941,1.98941,1.48478,2.5252,75.2,-0.2077,0.0018,0.2094,913.4579,0.149826,-401.905104,-401.898322,-401.897378,-401.935746,28.608,-1773.844323727,-1785.586899644,-1795.662811657,-1650.194930295 -gdb_71935,CC12CC3CC(CC1)C23,2.47624,1.89036,1.40133,0.156,87.59,-0.2622,0.0813,0.3435,1044.2055,0.208667,-351.152677,-351.144998,-351.144053,-351.18437,32.285,-2213.793393663,-2229.4171127451,-2242.457377274,-2057.9402383511 -gdb_71936,CC12CC3CC(CO1)C23,2.62168,1.94569,1.4557,1.4693,80.96,-0.2347,0.0796,0.3144,987.6652,0.184334,-387.080509,-387.073006,-387.072061,-387.112076,30.949,-2032.1740913021,-2046.1305189711,-2057.98479149,-1889.3568079561 -gdb_71937,CC12CC3CC(OC1)C23,2.69681,1.87444,1.42414,1.613,80.88,-0.2362,0.081,0.3172,997.2724,0.184531,-387.076848,-387.069342,-387.068398,-387.10842,30.835,-2029.876780853,-2043.8313259951,-2055.686226023,-1887.0626350521 -gdb_71938,CC12CC3OC(CC1)C23,2.59643,1.91082,1.43138,1.7241,80.63,-0.2383,0.0765,0.3148,996.4003,0.184556,-387.080422,-387.072915,-387.071971,-387.112259,30.784,-2032.119498019,-2046.0734156521,-2057.92831568,-1889.471642103 -gdb_71939,CC12CC3OC(CO1)C23,2.74711,1.96303,1.47973,1.9397,73.93,-0.2427,0.0731,0.3158,942.4029,0.160229,-423.005114,-422.997846,-422.996902,-423.036563,29.431,-1848.5298173981,-1860.855976685,-1871.524884703,-1718.75342609 -gdb_71940,CC12CCC3CC(O1)C23,2.6643,1.91188,1.43031,1.6388,80.69,-0.2371,0.076,0.3131,997.0365,0.184394,-387.084426,-387.076816,-387.075872,-387.116569,30.967,-2034.6320440551,-2048.5213282611,-2060.376228289,-1892.1762058931 -gdb_71941,CC12CCN3CC(O1)C23,2.71751,1.96452,1.46938,0.7557,77.2,-0.2137,0.0654,0.279,962.374,0.172872,-403.118526,-403.111173,-403.110229,-403.150044,30.006,-1907.425929611,-1920.5873033771,-1931.8492074,-1770.955272291 -gdb_71942,CC12CN3CC(CO1)C23,2.67125,1.98645,1.47564,1.1681,77.26,-0.2132,0.0716,0.2848,960.4823,0.172817,-403.112512,-403.105159,-403.104214,-403.143987,29.972,-1903.652090485,-1916.8134642511,-1928.074740765,-1767.154450278 -gdb_71943,CC12CN3CC(OC1)C23,2.74036,1.91975,1.44471,1.2864,77.19,-0.2139,0.0713,0.2852,969.5323,0.17294,-403.108798,-403.101432,-403.100488,-403.140292,29.887,-1901.321522059,-1914.474738208,-1925.736642231,-1764.835804523 -gdb_71944,CC12COC3CC(O1)C23,2.76085,1.96517,1.46927,1.9475,73.86,-0.2427,0.0742,0.3169,945.6292,0.16027,-423.005527,-422.998187,-422.997243,-423.037117,29.495,-1848.788978615,-1861.069957254,-1871.738865272,-1719.1010660761 -gdb_71945,OC12CC3CC(CC1)C23,2.50371,1.92401,1.41876,1.1672,80.28,-0.2478,0.075,0.3227,995.3156,0.184825,-387.079165,-387.071644,-387.0707,-387.110878,31.306,-2031.330719206,-2045.275851713,-2057.130751741,-1888.605052174 -gdb_71946,OC12CC3CC(OC1)C23,2.71526,1.91159,1.44044,1.3573,73.57,-0.2407,0.0643,0.305,948.5604,0.160704,-423.000878,-422.993558,-422.992613,-423.032343,29.841,-1845.8716892741,-1858.165218093,-1868.833498602,-1716.1053381101 -gdb_71947,OC12CC3OC(CC1)C23,2.62542,1.9468,1.45052,1.3429,73.37,-0.2417,0.0655,0.3072,946.9686,0.160738,-423.006698,-422.999365,-422.998421,-423.038529,29.783,-1849.523791654,-1861.809162856,-1872.478070874,-1719.987108784 -gdb_71948,OC12CN3CC(CC1)C23,2.55087,1.96207,1.43731,2.4009,76.6,-0.2075,0.0694,0.2769,968.4689,0.173279,-403.111894,-403.104499,-403.103555,-403.143558,30.336,-1903.264289923,-1916.399308311,-1927.661212334,-1766.885248917 -gdb_71949,OC12CN3CC(OC1)C23,2.7542,1.9597,1.46151,1.4981,69.92,-0.2169,0.0571,0.2739,921.2008,0.149008,-439.031647,-439.024427,-439.023483,-439.063113,28.933,-1716.5753423511,-1728.0424418171,-1738.11835383,-1593.186992663 -gdb_71950,CC12CC3CC(C1)OC23,2.78092,1.84978,1.59741,1.3272,80.07,-0.2438,0.0879,0.3317,956.9813,0.186033,-387.108401,-387.101449,-387.100505,-387.139161,29.88,-2049.6765723301,-2063.9787574581,-2075.833657486,-1906.3528892211 -gdb_71951,CC12CC3CC(CC13)C2,2.68585,1.81153,1.57613,0.1373,87.63,-0.2668,0.0848,0.3516,999.367,0.209775,-351.181445,-351.174267,-351.173323,-351.212295,31.407,-2231.845572575,-2247.7836736661,-2260.824565704,-2075.463427176 -gdb_71952,CC12CC3CC(CC13)O2,2.75058,1.90913,1.64401,1.3761,80.7,-0.2351,0.0869,0.322,944.7519,0.185563,-387.107316,-387.100338,-387.099394,-387.138053,30.131,-2048.9957250651,-2063.2815949591,-2075.136494987,-1905.6576092491 -gdb_71953,CC12CC3CC(O1)C2C3,2.80929,1.84402,1.62673,1.6593,80.29,-0.23,0.0889,0.3189,951.4364,0.185797,-387.110555,-387.10361,-387.102666,-387.141282,29.967,-2051.028226716,-2065.3348044071,-2077.189704435,-1907.6838358101 -gdb_71954,CC12CC3CC(O1)C2O3,2.90973,1.8821,1.64744,0.4755,72.95,-0.2404,0.084,0.3244,909.7462,0.161823,-423.036292,-423.029562,-423.028618,-423.066927,28.505,-1868.0942930001,-1880.7580521291,-1891.426960147,-1737.8071093661 -gdb_71955,CC12CC3CC(OC13)O2,2.85495,1.95035,1.66783,1.6076,73.03,-0.2517,0.089,0.3407,902.8412,0.161797,-423.038207,-423.031484,-423.03054,-423.068829,28.482,-1869.2959727351,-1881.9641244271,-1892.633032445,-1739.0006314841 -gdb_71956,CC12CC3OC(C1)OC23,2.89014,1.88527,1.63838,1.8471,72.88,-0.2535,0.0919,0.3454,910.2076,0.161888,-423.034364,-423.027661,-423.026717,-423.06498,28.387,-1866.8844556481,-1879.5651575201,-1890.2340655381,-1736.585349343 -gdb_71957,CC12CC3OC(CC13)C2,2.78869,1.84085,1.61492,1.5408,80.61,-0.2365,0.0877,0.3241,952.7827,0.185636,-387.103878,-387.096924,-387.09598,-387.134597,30.041,-2046.8383491231,-2061.1392792331,-2072.994179261,-1903.488938145 -gdb_71958,CC12CC3OC(CC13)O2,2.86627,1.94348,1.68618,2.0854,73.29,-0.2467,0.091,0.3377,898.1935,0.161611,-423.035485,-423.028768,-423.027824,-423.066069,28.6,-1867.5878932371,-1880.259809983,-1890.9287180011,-1737.2687066441 -gdb_71959,CC12CN3CC(CC13)O2,2.82955,1.93853,1.67173,0.8265,77.16,-0.2064,0.0902,0.2966,917.7078,0.173863,-403.13597,-403.129115,-403.12817,-403.166645,29.29,-1918.372196607,-1931.8460698551,-1943.107346369,-1781.3725492001 -gdb_71960,CC12CN3CC(O1)C2C3,2.89822,1.88133,1.6524,1.5124,76.43,-0.2073,0.0851,0.2924,921.6465,0.17436,-403.138979,-403.132191,-403.131247,-403.169623,29.006,-1920.260371188,-1933.776287539,-1945.038191562,-1783.241271002 -gdb_71961,OC12CC3CC(C1)OC23,2.81485,1.88384,1.62374,2.4591,72.72,-0.2467,0.0762,0.323,906.62,0.162266,-423.033886,-423.027141,-423.026197,-423.064494,28.841,-1866.5845063461,-1879.2388528401,-1889.907760858,-1736.2803799691 -gdb_71962,OC12CC3CC(CC13)C2,2.71554,1.84591,1.60304,1.2662,80.29,-0.2497,0.0831,0.3329,948.3817,0.186151,-387.108426,-387.101458,-387.100514,-387.139131,30.328,-2049.6922600551,-2063.984405039,-2075.839305067,-1906.3340639511 -gdb_71963,OC12CC3OC(C1)OC23,2.92756,1.92038,1.66647,2.118,65.6,-0.2607,0.0685,0.3292,859.9324,0.138115,-458.959255,-458.952768,-458.951824,-458.989706,27.336,-1683.4196493181,-1694.458160137,-1703.941076145,-1566.131942128 -gdb_71964,OC12CC3OC(CC13)C2,2.82093,1.87662,1.64352,1.0254,73.33,-0.243,0.0761,0.3191,901.8004,0.16201,-423.030247,-423.023516,-423.022572,-423.060802,28.946,-1864.301001095,-1876.964132715,-1887.6330407331,-1733.963616741 -gdb_71965,CC12CC3CC1(C#C)C23,2.75145,1.65561,1.20298,0.9104,87.58,-0.2277,0.0425,0.2702,1071.2989,0.158605,-348.681644,-348.6735,-348.672555,-348.713767,32.734,-1918.901186694,-1930.6789031151,-1941.347183624,-1790.0597837961 -gdb_71966,CC12CC3CC1(C#C)N23,2.82905,1.68835,1.21818,1.77,83.57,-0.2363,0.024,0.2603,1044.5363,0.147044,-364.731683,-364.723657,-364.722713,-364.763759,31.805,-1801.696938201,-1812.6595204311,-1822.735432444,-1679.2034163471 -gdb_71967,CC12CC3CC1(C#N)C23,2.74625,1.675,1.21198,4.4478,81.51,-0.2636,0.0224,0.286,1043.7222,0.148586,-364.789584,-364.781845,-364.780901,-364.821514,30.463,-1838.0303368101,-1849.1730141231,-1859.248926136,-1715.4451986421 -gdb_71968,CC12CC3CC1(C#N)N23,2.82461,1.70776,1.22692,4.7154,77.6,-0.2644,0.0025,0.2669,1017.5857,0.136825,-380.837196,-380.829537,-380.828593,-380.869104,29.674,-1719.3031239741,-1729.6068217541,-1739.089737762,-1603.0815545751 -gdb_71969,CC12CC3NC1(C#N)C23,2.76036,1.70479,1.2296,4.4791,77.88,-0.2356,0.0072,0.2428,1018.4725,0.136974,-380.817649,-380.810021,-380.809076,-380.849517,29.84,-1707.0372055511,-1717.3603561101,-1726.842644609,-1590.790535792 -gdb_71970,CC12CC3OC1(C#C)C23,2.7641,1.70924,1.23181,2.119,80.06,-0.2237,0.0174,0.2411,1026.4953,0.134185,-384.592817,-384.584887,-384.583943,-384.624852,31.335,-1726.8282119021,-1736.962482252,-1746.44539826,-1611.046526312 -gdb_71971,CC12CC3OC1(C#N)C23,2.76129,1.72826,1.24093,4.9126,74.13,-0.2506,-0.0053,0.2454,999.7627,0.123966,-400.696959,-400.689406,-400.688462,-400.728815,29.191,-1643.5740828361,-1653.0557438261,-1661.945663829,-1534.057447102 -gdb_71972,CC12CN3CC1(C#C)C23,2.8017,1.66248,1.2047,1.415,83.71,-0.2223,0.0335,0.2558,1051.2221,0.146987,-364.708241,-364.700219,-364.699275,-364.740334,31.827,-1786.986872223,-1797.9519644891,-1808.027876502,-1664.504018022 -gdb_71973,CC12CN3CC1(C#N)C23,2.79562,1.6811,1.21312,3.2904,77.76,-0.2456,0.0124,0.258,1024.1021,0.136862,-380.814825,-380.807191,-380.806247,-380.846733,29.626,-1705.265120135,-1715.5845056401,-1725.067421648,-1589.043550736 -gdb_71974,CC12NC3CC1(C#N)C23,2.79719,1.68302,1.22586,4.5039,77.89,-0.237,0.0167,0.2537,1018.9111,0.137031,-380.821903,-380.814277,-380.813332,-380.853776,29.839,-1709.7066288371,-1720.0310344141,-1729.513322913,-1593.463096623 -gdb_71975,CC12OC3CC1(C#C)C23,2.84001,1.66011,1.22043,1.2144,80.19,-0.2237,0.0334,0.2571,1029.8246,0.134216,-384.598977,-384.59102,-384.590076,-384.631041,31.447,-1730.693667342,-1740.810994949,-1750.293910957,-1614.930179513 -gdb_71976,CC12OC3CC1(C#N)C23,2.83259,1.67858,1.22878,3.536,74.34,-0.2514,0.0126,0.264,1002.8813,0.124113,-400.705872,-400.698312,-400.697367,-400.737754,29.198,-1649.1670705531,-1658.64433898,-1667.533631474,-1539.666750053 -gdb_71977,NC12CC3NC1(C#N)C23,2.83512,1.70896,1.24388,5.0871,74.42,-0.2289,0.012,0.2409,990.9542,0.126126,-396.861675,-396.854239,-396.853295,-396.893291,29.466,-1586.059745441,-1595.614197475,-1604.504117478,-1476.032317381 -gdb_71978,NC12CC3OC1(C#N)C23,2.836,1.73213,1.25533,5.6483,70.68,-0.24,-0.0008,0.2392,972.2646,0.113116,-416.740883,-416.733535,-416.732591,-416.772464,28.826,-1522.532616808,-1531.25373689,-1539.550660888,-1419.220790066 -gdb_71979,NC12CN3CC1(C#N)C23,2.87332,1.68434,1.22724,4.2209,74.31,-0.2374,0.0165,0.254,996.5688,0.125953,-396.858524,-396.851078,-396.850134,-396.89018,29.287,-1584.082464582,-1593.630641526,-1602.520561529,-1474.080136882 -gdb_71980,OC12CC3CC1(C#C)C23,2.90018,1.67893,1.23954,1.0447,80.27,-0.2336,0.0307,0.2642,1012.1501,0.134894,-384.604952,-384.597075,-384.596131,-384.63689,31.527,-1734.4430336171,-1744.610561944,-1754.093477952,-1618.6004796541 -gdb_71981,OC12CC3CC1(C#N)C23,2.84838,1.68746,1.23449,4.2838,74.33,-0.2601,0.0188,0.2789,994.6932,0.124904,-400.711432,-400.703977,-400.703033,-400.743136,29.287,-1652.6560205931,-1662.199177465,-1671.089097468,-1543.044003491 -gdb_71982,OC12CC3NC1(C#N)C23,2.85737,1.71647,1.25056,4.0154,70.74,-0.2369,0.0039,0.2408,970.4877,0.113347,-416.739267,-416.731968,-416.731024,-416.770845,28.612,-1521.518562264,-1530.2704302871,-1538.567354285,-1418.2048529951 -gdb_71983,OC12CC3OC1(C#C)C23,2.8748,1.72602,1.25844,0.7691,72.67,-0.2243,0.0103,0.2346,974.2249,0.110282,-420.514611,-420.506793,-420.505849,-420.546907,30.263,-1541.4200101991,-1549.84682856,-1558.143752558,-1438.917042558 -gdb_71984,OC12CC3OC1(C#N)C23,2.85276,1.73818,1.25975,4.2824,67.02,-0.2455,-0.0093,0.2362,952.8306,0.100339,-436.617769,-436.610547,-436.609603,-436.649328,27.964,-1457.5484122771,-1465.460045749,-1473.163973742,-1360.96034447 -gdb_71985,OC12CN3CC1(C#C)C23,2.90744,1.67035,1.22476,1.3098,76.49,-0.2232,0.032,0.2551,1004.201,0.123378,-400.627613,-400.619947,-400.619003,-400.659349,30.579,-1600.058843722,-1609.469596195,-1618.359516198,-1490.4669069081 -gdb_71986,OC12CN3CC1(C#N)C23,2.90442,1.69044,1.2349,3.0648,70.76,-0.2462,0.0088,0.255,975.6485,0.113173,-416.735876,-416.72855,-416.727606,-416.767519,28.423,-1519.3906792451,-1528.1256045251,-1536.422528523,-1416.117758061 -gdb_71987,CC12C3CC1(O)C2(O)C3,1.92412,1.78069,1.72865,1.4851,75.57,-0.2121,0.0564,0.2685,993.4587,0.158258,-422.972425,-422.963844,-422.9629,-423.004897,33.701,-1828.0171756971,-1839.5194156671,-1850.188323685,-1698.8827260961 -gdb_71988,CC12CC3CC1(C)C23C,1.83394,1.76306,1.63973,0.474,90.37,-0.2229,0.0826,0.3055,1093.0641,0.204936,-351.126858,-351.117468,-351.116524,-351.160141,36.495,-2197.5917387921,-2212.1417899751,-2225.182682013,-2042.7363227901 -gdb_71989,CC12CC3CC1(C)C23O,1.87566,1.79823,1.64346,1.1872,82.92,-0.2209,0.068,0.2889,1046.3293,0.181518,-387.046329,-387.037279,-387.036335,-387.079332,35.21,-2010.7258336821,-2023.7115049281,-2035.566404956,-1868.8096532601 -gdb_71990,CC12CC3CC1(O)C23C,1.88455,1.77768,1.67788,0.9275,83.04,-0.2244,0.0722,0.2966,1042.2507,0.18156,-387.05074,-387.041741,-387.040797,-387.08358,35.187,-2013.4937758811,-2026.5114500861,-2038.366350114,-1871.4753114921 -gdb_71991,CC12CC3CC1(O)C23O,1.91615,1.80118,1.68715,2.266,75.6,-0.2147,0.052,0.2668,997.7888,0.158003,-422.967545,-422.958845,-422.957901,-423.000124,33.988,-1824.954931777,-1836.3824981761,-1847.051406194,-1695.8876256391 -gdb_71992,CC12CC3OC1(C)C23C,1.82461,1.78989,1.68349,1.897,82.84,-0.216,0.0786,0.2946,1055.801,0.1807,-387.04508,-387.035893,-387.034949,-387.078258,35.194,-2009.942074941,-2022.841777454,-2034.696677482,-1868.135708594 -gdb_71993,CC12CC3OC1(C)C23O,1.86532,1.82808,1.68271,1.0366,75.52,-0.2175,0.0639,0.2813,1008.9924,0.157382,-422.964947,-422.956164,-422.955219,-422.997727,33.82,-1823.3246633951,-1834.700146547,-1845.368427056,-1694.383486566 -gdb_71994,CC12CN3CC1(C)C23C,1.87687,1.78168,1.64902,1.8849,86.54,-0.2118,0.0772,0.2889,1068.8742,0.193152,-367.157145,-367.147815,-367.146871,-367.190457,35.76,-2067.992932531,-2081.691454001,-2094.139350034,-1919.533088257 -gdb_71995,CC12CN3CC1(O)C23C,1.92706,1.79294,1.68956,2.1025,79.43,-0.2117,0.0656,0.2773,1018.5038,0.169813,-403.08032,-403.071409,-403.070465,-403.113144,34.422,-1883.451320757,-1895.6350355011,-1906.896939524,-1747.800190191 -gdb_71996,CC12N3CC1(O)C2(O)C3,1.97173,1.79691,1.73213,2.1033,72.32,-0.2142,0.0495,0.2636,970.4745,0.146429,-439.001568,-438.993067,-438.992123,-439.034008,32.98,-1697.7004991401,-1708.363759577,-1718.43967159,-1574.923343218 -gdb_71997,CC12NC3CC1(O)C23O,1.89796,1.83269,1.71305,0.6623,71.97,-0.2072,0.0558,0.2631,976.209,0.146665,-439.002944,-438.994376,-438.993432,-439.035425,33.313,-1698.5639515241,-1709.185168858,-1719.261080871,-1575.812523471 -gdb_71998,CC12OC3CC1(O)C23C,1.848,1.83214,1.71443,0.874,75.44,-0.2107,0.0659,0.2766,1005.9402,0.15733,-422.967466,-422.95866,-422.957716,-423.000244,33.869,-1824.9053585661,-1836.266409011,-1846.935317029,-1695.962926719 -gdb_71999,CC12OC3CC1(O)C23O,1.87946,1.8639,1.7208,0.8786,68.17,-0.212,0.0553,0.2672,960.9661,0.133855,-458.884887,-458.876476,-458.875532,-458.917239,32.569,-1636.7530600061,-1646.5842435091,-1656.067159517,-1520.6582474251 -gdb_72000,OC12CC3CC1(O)C23O,1.95808,1.80905,1.73493,1.3044,68.08,-0.2093,0.0508,0.2601,948.6945,0.134694,-458.888675,-458.880457,-458.879513,-458.920726,32.487,-1639.1300640981,-1649.082356838,-1658.565272846,-1522.846371308 -gdb_72001,CC12CC3CC1(C=O)C23,2.62742,1.61796,1.17158,3.5351,81.7,-0.2404,-0.016,0.2244,1085.5593,0.158981,-385.86005,-385.852006,-385.851062,-385.892417,31.345,-1894.1767045851,-1906.0165443971,-1916.685452415,-1765.2323902111 -gdb_72002,CC12CC3CC1(C=O)N23,2.7216,1.6409,1.18861,3.2376,77.45,-0.2467,-0.0311,0.2156,1057.8853,0.147246,-401.909346,-401.901352,-401.900408,-401.941773,30.582,-1776.5062169051,-1787.4882519141,-1797.564163927,-1653.9769270381 -gdb_72003,CC12CC3OC1(C=O)C23,2.67898,1.6607,1.20655,4.7902,74.67,-0.2394,-0.0261,0.2132,1038.9593,0.134427,-421.770138,-421.762305,-421.761361,-421.802378,30.039,-1701.422882528,-1711.6173937421,-1721.1003097501,-1585.513812611 -gdb_72004,CC12CN3CC1(C=O)C23,2.66142,1.6296,1.17459,3.2244,77.95,-0.2342,-0.0252,0.209,1065.1952,0.147293,-401.88531,-401.877371,-401.876427,-401.917655,30.5,-1761.423410581,-1772.439958585,-1782.515870598,-1638.8426649761 -gdb_72005,CC12OC3CC1(C=O)C23,2.74519,1.60194,1.19207,3.0325,74.57,-0.2391,-0.0233,0.2158,1043.5364,0.134442,-421.776579,-421.768686,-421.767741,-421.808946,30.129,-1705.4646679971,-1715.621528671,-1725.10381717,-1589.6352917231 -gdb_72006,OC12CC3CC1(C=O)C23,2.70748,1.62796,1.18725,3.1206,74.45,-0.2394,-0.0177,0.2217,1036.6767,0.135506,-421.783144,-421.775485,-421.774541,-421.815114,30.054,-1709.5842645821,-1719.887962362,-1729.37087837,-1593.5057672351 -gdb_72007,OC12CC3NC1(C=O)C23,2.75994,1.65021,1.20585,3.2274,71.13,-0.2246,-0.0241,0.2005,1010.0079,0.123934,-437.813603,-437.806075,-437.80513,-437.845492,29.398,-1580.093389869,-1589.5901110751,-1598.479403569,-1470.34143826 -gdb_72008,OC12CC3OC1(C=O)C23,2.76052,1.66686,1.21969,4.0473,67.58,-0.2331,-0.0279,0.2052,991.6067,0.110945,-457.692313,-457.684859,-457.683915,-457.724183,28.739,-1516.2537617541,-1524.9083658821,-1533.2052898801,-1413.227451607 -gdb_72009,OC12CN3CC1(C=O)C23,2.76087,1.64608,1.19675,3.854,70.41,-0.2359,-0.0249,0.2109,1012.8647,0.123701,-437.806798,-437.799208,-437.798264,-437.838789,29.265,-1575.8231911241,-1585.281006772,-1594.170926775,-1466.1352454331 -gdb_72010,CC12CC3CC1C(=O)C23,2.47439,1.94603,1.4461,3.1663,78.86,-0.2313,-0.0027,0.2286,969.6103,0.160943,-385.883282,-385.876028,-385.875084,-385.914622,29.715,-1908.7549936731,-1921.0905655951,-1931.759473613,-1779.1662275561 -gdb_72011,CC12CC3OC1C(=O)C23,2.53627,1.98573,1.46483,3.4007,71.66,-0.2258,-0.0169,0.2089,929.3084,0.13639,-421.796564,-421.789453,-421.788509,-421.827866,28.549,-1718.0054353621,-1728.653008074,-1738.135924082,-1601.507762003 -gdb_72012,CC12CN3CC1C(=O)C23,2.50323,1.99548,1.4661,3.1156,75.09,-0.2363,-0.0176,0.2187,943.1668,0.149142,-401.906054,-401.8989,-401.897956,-401.937343,28.968,-1774.440457277,-1785.9495998461,-1796.025511859,-1651.197062168 -gdb_72013,CC12OC3CC1C(=O)C23,2.62609,1.90514,1.45501,1.5855,71.2,-0.2341,-0.016,0.2181,933.1037,0.136506,-421.805117,-421.798044,-421.7971,-421.836368,28.51,-1723.3725198391,-1734.043937893,-1743.526853901,-1606.8428435211 -gdb_72014,OC12CC3CC1C(=O)C23,2.55486,1.94527,1.46441,3.7719,71.57,-0.2344,-0.006,0.2284,924.5624,0.137163,-421.806547,-421.79951,-421.798566,-421.837712,28.647,-1724.2698577091,-1734.9638660871,-1744.446782095,-1607.6862156171 -gdb_72015,OC12CC3OC1C(=O)C23,2.62251,1.98197,1.48169,3.5451,64.46,-0.2279,-0.0209,0.207,885.296,0.112695,-457.718339,-457.711513,-457.710569,-457.749352,27.404,-1532.5853109881,-1541.6339907681,-1549.9309147661,-1429.021225628 -gdb_72016,OC12CN3CC1C(=O)C23,2.5868,1.98976,1.48466,3.7415,68,-0.2408,-0.022,0.2188,898.7724,0.125343,-437.828883,-437.821939,-437.820995,-437.86001,27.895,-1589.6817273891,-1599.5449138511,-1608.434833854,-1479.451613922 -gdb_72017,CC12CC3CC1C1C2N31,2.80835,2.00601,1.82302,1.7189,80.2,-0.2325,0.0959,0.3283,888.0113,0.174388,-365.989056,-365.982558,-365.981614,-366.019351,28.374,-1962.8581921441,-1976.5567136141,-1987.818617637,-1825.876114989 -gdb_72018,CC12CC3CC1C1C3C21,2.72682,1.99692,1.79191,0.0981,83.88,-0.2497,0.1003,0.35,911.8175,0.18608,-349.947548,-349.940957,-349.940013,-349.977865,29.26,-2085.415719916,-2099.9450633021,-2111.79996333,-1942.0700739921 -gdb_72019,CC12CC3CC1C1C3N21,2.78816,2.03532,1.83893,1.6669,79.89,-0.2231,0.0971,0.3202,883.8767,0.174552,-365.993944,-365.98747,-365.986526,-366.024205,28.342,-1965.9254561361,-1979.6390378221,-1990.900941845,-1828.9220436751 -gdb_72020,CC12CC3CC1N1C3C21,2.79949,2.01474,1.80077,1.8026,79.78,-0.2225,0.0915,0.314,890.8847,0.17455,-365.991405,-365.984909,-365.983964,-366.021709,28.331,-1964.332210785,-1978.0319872731,-1989.293263787,-1827.3557812111 -gdb_72021,CC12CC3OC1C1C3C21,2.80836,2.05164,1.82114,1.5801,76.24,-0.2422,0.0996,0.3418,869.012,0.162123,-385.872721,-385.866354,-385.86541,-385.902941,27.77,-1902.1278711241,-1915.0200435291,-1925.688951547,-1771.836294927 -gdb_72022,CC12CC3OC1C1C3N21,2.86883,2.09126,1.86768,0.3668,72.38,-0.2366,0.0875,0.3241,841.6448,0.15044,-401.916872,-401.910608,-401.909664,-401.947045,26.912,-1781.2288496391,-1793.2964752181,-1803.372387231,-1657.285154486 -gdb_72023,CC12OC3CC1C1C3C21,2.79732,2.08933,1.85127,1.384,76.42,-0.2445,0.0987,0.3432,863.5709,0.161967,-385.876845,-385.870464,-385.86952,-385.907069,27.869,-1904.7157182401,-1917.5991055191,-1928.268013537,-1774.426652079 -gdb_72024,CC12OC3CC1N1C3C21,2.87392,2.10573,1.8595,0.4936,72.46,-0.2354,0.0894,0.3248,843.1267,0.150327,-401.918679,-401.912392,-401.911447,-401.948887,26.971,-1782.3627584021,-1794.415951274,-1804.491235778,-1658.4410260641 -gdb_72025,CC12OC3OC1C1C3C21,2.89256,2.14014,1.87993,2.122,68.62,-0.261,0.0923,0.3533,822.3641,0.138099,-421.804339,-421.798211,-421.797267,-421.834453,26.238,-1722.8843178371,-1734.148731896,-1743.631647904,-1605.641163786 -gdb_72026,OC12CC3CC1C1C2N31,2.83913,2.04772,1.84938,2.3485,72.76,-0.2313,0.0694,0.3007,839.9058,0.150753,-401.911247,-401.905037,-401.904093,-401.94128,27.242,-1777.6991115141,-1789.800622579,-1799.876534592,-1653.6675651011 -gdb_72027,OC12CC3CC1C1C3C21,2.75722,2.03694,1.81706,1.2558,76.36,-0.2354,0.0766,0.312,863.7194,0.162418,-385.87065,-385.864327,-385.863382,-385.900733,28.157,-1900.8282999851,-1913.748082786,-1924.416363295,-1770.450755055 -gdb_72028,OC12CC3CC1N1C3C21,2.83243,2.05495,1.8259,2.6702,72.35,-0.2206,0.0682,0.2888,842.8597,0.150813,-401.913644,-401.907402,-401.906458,-401.943728,27.257,-1779.203250587,-1791.2846813641,-1801.360593377,-1655.2037071331 -gdb_72029,OC12CC3OC1C1C3C21,2.83973,2.09374,1.8461,0.6768,68.73,-0.2306,0.07,0.3006,821.2533,0.138461,-421.79473,-421.788655,-421.787711,-421.824684,26.636,-1716.8545838561,-1728.1522558921,-1737.6351719,-1599.511028365 -gdb_72030,CC12CC3CC1(C)C2O3,2.3574,1.92838,1.4688,1.5407,80.93,-0.2216,0.0882,0.3098,1010.55,0.183958,-387.103438,-387.095498,-387.094553,-387.135231,32.296,-2046.562245163,-2060.2444513991,-2072.098723918,-1903.886778851 -gdb_72031,CC12CC3CC1(O)C2O3,2.4468,1.9329,1.49909,0.627,73.46,-0.2159,0.0723,0.2882,958.9997,0.160405,-423.023726,-423.016124,-423.01518,-423.055158,31.117,-1860.2090149061,-1872.3255861871,-1882.994494205,-1730.4219559451 -gdb_72032,CC12CC3CC1C2(C)C3,2.31588,1.87727,1.45923,0.0646,88.54,-0.2433,0.0894,0.3327,1051.4057,0.20815,-351.186279,-351.178173,-351.177228,-351.218097,33.627,-2234.8789510811,-2250.2347238201,-2263.274988349,-2079.1042343941 -gdb_72033,CC12CC3CC1C2(C)O3,2.33607,1.96105,1.50422,1.3433,81.19,-0.2222,0.0904,0.3126,1002.9943,0.183999,-387.107831,-387.099945,-387.099,-387.139522,32.284,-2049.3188922,-2063.0349839221,-2074.889256441,-1906.5794199701 -gdb_72034,CC12CC3CC1C2(O)C3,2.40274,1.88281,1.48958,1.2759,81.09,-0.2348,0.0792,0.314,999.6577,0.184543,-387.108113,-387.100316,-387.099372,-387.139607,32.495,-2049.4958497381,-2063.2677897611,-2075.122689789,-1906.6327582351 -gdb_72035,CC12CC3CN1C2(C)C3,2.32879,1.96009,1.4915,1.4859,84.91,-0.2283,0.0874,0.3157,1020.1511,0.196174,-367.230955,-367.222896,-367.221952,-367.262828,32.971,-2114.309371821,-2128.8054572301,-2141.253353263,-1964.9465420961 -gdb_72036,CC12CC3OC1C2(C)O3,2.38206,2.01652,1.51435,1.9351,73.41,-0.2308,0.0853,0.3161,962.5224,0.159985,-423.0286,-423.020939,-423.019995,-423.060217,30.738,-1863.2674937721,-1875.347042022,-1886.01595004,-1733.5965239761 -gdb_72037,CC12OC3CC1(O)C2O3,2.45949,2.02693,1.54402,1.8023,66.06,-0.2261,0.0646,0.2907,911.9654,0.136341,-458.946972,-458.939645,-458.938701,-458.978267,29.551,-1675.7119562711,-1686.2233595301,-1695.706275538,-1558.953866677 -gdb_72038,CC12OC3CC1C2(C)O3,2.33678,2.06924,1.54723,1.749,73.73,-0.2305,0.0891,0.3197,956.3594,0.159879,-423.033338,-423.025676,-423.024731,-423.064945,30.801,-1866.2406314141,-1878.319552155,-1888.987832664,-1736.5633865281 -gdb_72039,CC12OC3CC1C2(O)C3,2.41242,1.97208,1.53418,2.299,73.79,-0.2228,0.0744,0.2972,952.0312,0.160394,-423.028155,-423.020581,-423.019636,-423.05956,31.103,-1862.9882522671,-1875.1223938,-1885.790674309,-1733.184250563 -gdb_72040,OC12CC3CC1(O)C2O3,2.4734,1.96606,1.52195,1.0308,66.06,-0.212,0.065,0.277,911.8642,0.136628,-458.939609,-458.932299,-458.931355,-458.97073,30.025,-1671.0916075041,-1681.6136784161,-1691.096594424,-1554.2243313441 -gdb_72041,OC12CC3CC1C2(O)C3,2.42866,1.91559,1.51228,2.42,73.68,-0.2275,0.0744,0.3019,952.3207,0.160862,-423.025271,-423.01776,-423.016815,-423.056477,31.374,-1861.178516311,-1873.3521909111,-1884.02047142,-1731.2496403161 -gdb_72042,OC12CN3CC1C2(O)C3,2.49171,1.9438,1.52503,2.1619,69.57,-0.2268,0.0666,0.2934,925.7866,0.149558,-439.05255,-439.045185,-439.04424,-439.083692,30.407,-1729.692162978,-1741.0682736391,-1751.143558143,-1606.100500374 -gdb_72043,CC12CC3CC1C23C#C,2.40304,1.65205,1.27668,0.8354,88.73,-0.2188,0.0384,0.2572,1076.3539,0.158885,-348.684028,-348.675859,-348.674915,-348.716305,32.597,-1920.3971681501,-1932.1591968461,-1942.828104864,-1791.652401638 -gdb_72044,CC12CC3CC1C23C#N,2.4015,1.66735,1.28495,4.4729,82.43,-0.2542,0.0176,0.2718,1049.5688,0.148909,-364.791597,-364.783848,-364.782904,-364.823672,30.282,-1839.2935124271,-1850.4299146501,-1860.505826663,-1716.7993630641 -gdb_72045,CC12CC3CN1C23C#C,2.48709,1.66663,1.29884,1.7119,84.82,-0.2291,0.0246,0.2538,1048.8872,0.146996,-364.72218,-364.714125,-364.71318,-364.754404,31.773,-1795.733720174,-1806.6781046431,-1816.753389147,-1673.3330696521 -gdb_72046,CC12CC3CN1C23C#N,2.48486,1.68192,1.3066,4.6688,78.65,-0.259,0.0029,0.2619,1022.7892,0.136823,-380.82726,-380.819584,-380.81864,-380.859302,29.611,-1713.0681945501,-1723.3612246771,-1732.844140685,-1596.9307113571 -gdb_72047,CC12CC3NC1C23C#N,2.44765,1.65479,1.27903,3.22,78.78,-0.2339,0.0096,0.2434,1032.8038,0.137413,-380.822073,-380.814411,-380.813467,-380.854142,29.671,-1709.813305367,-1720.1151206201,-1729.598036628,-1593.6927649171 -gdb_72048,CC12CC3OC1C23C#C,2.46761,1.64655,1.2704,1.622,80.72,-0.2259,0.0268,0.2527,1043.8433,0.134511,-384.595418,-384.587444,-384.586499,-384.627642,31.246,-1728.460362811,-1738.5670227651,-1748.049311264,-1612.797276422 -gdb_72049,CC12CC3OC1C23C#N,2.46697,1.66059,1.27796,3.7967,74.7,-0.2549,0.0045,0.2595,1017.4668,0.12438,-400.701372,-400.693794,-400.692849,-400.733406,29.028,-1646.3432800531,-1655.8092533181,-1664.698545812,-1536.938340921 -gdb_72050,CC12CN3CC1C23C#C,2.4263,1.70025,1.29847,2.1122,84.88,-0.2278,0.0203,0.2481,1046.9702,0.147192,-364.709672,-364.701645,-364.700701,-364.74186,31.698,-1787.884837602,-1798.846792323,-1808.922704336,-1665.461596756 -gdb_72051,CC12CN3CC1C23C#N,2.42454,1.71621,1.30704,4.9909,78.6,-0.2493,-0.0014,0.248,1020.7633,0.137051,-380.814778,-380.807141,-380.806196,-380.846784,29.5,-1705.235627212,-1715.5531301901,-1725.035418689,-1589.075553695 -gdb_72052,CC12NC3CC1C23C#N,2.47455,1.65022,1.2768,3.2497,78.94,-0.2334,0.0103,0.2437,1033.4409,0.13742,-380.82427,-380.816624,-380.81568,-380.856313,29.66,-1711.19194264,-1721.5037980371,-1730.986714045,-1595.055086956 -gdb_72053,CC12OC3CC1C23C#C,2.52973,1.63943,1.27379,1.2162,81.01,-0.2253,0.0279,0.2532,1042.4144,0.134494,-384.599803,-384.591837,-384.590893,-384.632006,31.273,-1731.2119897761,-1741.323669802,-1750.80658581,-1615.535725698 -gdb_72054,CC12OC3CC1C23C#N,2.5293,1.65392,1.28202,3.588,74.97,-0.2545,0.0056,0.2601,1015.4581,0.124362,-400.70586,-400.69829,-400.697345,-400.737879,29.043,-1649.159540445,-1658.630533782,-1667.519826276,-1539.745188678 -gdb_72055,NC12CC3NC1C23C#N,2.49789,1.65672,1.29444,4.0943,75.41,-0.2275,0.0138,0.2413,1005.1937,0.126649,-396.86654,-396.859102,-396.858158,-396.898318,29.248,-1589.112576726,-1598.665773742,-1607.555693745,-1479.186805124 -gdb_72056,NC12CC3OC1C23C#N,2.51976,1.66262,1.29386,4.7496,71.33,-0.2429,0.0086,0.2515,989.5092,0.113583,-416.745743,-416.738388,-416.737444,-416.77748,28.631,-1525.582310548,-1534.299038067,-1542.595962065,-1422.36837521 -gdb_72057,NC12CN3CC1C23C#N,2.47527,1.71613,1.32222,5.7431,75.25,-0.2399,0.0022,0.2421,993.3197,0.126236,-396.859152,-396.851734,-396.85079,-396.890868,29.104,-1584.476540234,-1594.0422874301,-1602.932207433,-1474.511863074 -gdb_72058,OC12CC3CC1C23C#C,2.46696,1.6552,1.29147,1.9916,81.46,-0.2203,0.0385,0.2588,1031.1227,0.135189,-384.604222,-384.59634,-384.595396,-384.636222,31.454,-1733.984952047,-1744.1493428291,-1753.632258837,-1618.181303642 -gdb_72059,OC12CC3CC1C23C#N,2.46847,1.67092,1.30128,5.5685,75.23,-0.2548,0.0173,0.2721,1003.8108,0.125087,-400.711314,-400.703783,-400.702839,-400.743235,29.2,-1652.5819745311,-1662.0774407191,-1670.967360722,-1543.1061268821 -gdb_72060,OC12CC3NC1C23C#N,2.51792,1.65958,1.29608,4.3355,71.58,-0.2357,0.0088,0.2445,986.7762,0.113678,-416.741443,-416.734063,-416.733119,-416.773244,28.521,-1522.884021848,-1531.585061642,-1539.88198564,-1419.710247086 -gdb_72061,OC12CC3OC1C23C#C,2.53584,1.65126,1.28612,1.1763,73.41,-0.2245,0.0265,0.251,998.0432,0.110861,-420.514666,-420.507012,-420.506068,-420.546559,30.059,-1541.454523194,-1549.984253031,-1558.281177029,-1438.6986694261 -gdb_72062,OC12CC3OC1C23C#N,2.53791,1.66567,1.29508,4.5524,67.49,-0.252,0.0037,0.2557,971.2615,0.100628,-436.620079,-436.612769,-436.611825,-436.651872,27.885,-1458.997958067,-1466.8543707471,-1474.55829874,-1362.5567273661 -gdb_72063,OC12CN3CC1C23C#C,2.49676,1.69941,1.31425,2.7431,77.77,-0.2259,0.0193,0.2452,1001.6044,0.123499,-400.629384,-400.621666,-400.620722,-400.661258,30.535,-1601.170162161,-1610.548284166,-1619.438204169,-1491.664821589 -gdb_72064,OC12CN3CC1C23C#N,2.49736,1.7156,1.32418,6.0247,71.56,-0.2497,-0.0028,0.2469,975.0225,0.113271,-416.733939,-416.726569,-416.725624,-416.765705,28.371,-1518.1751943121,-1526.8825091961,-1535.178805685,-1414.9794567351 -gdb_72065,CC12CC3CC1C23C=O,2.50885,1.6666,1.31545,2.9514,82.01,-0.2397,-0.0206,0.2191,1042.8327,0.159114,-385.862925,-385.854804,-385.85386,-385.895412,31.235,-1895.9807929601,-1907.7723145791,-1918.441222597,-1767.1117796661 -gdb_72066,CC12CC3CN1C23C=O,2.55167,1.69795,1.33709,3.9247,78.23,-0.2425,-0.0347,0.2078,1017.4407,0.147139,-401.897819,-401.889803,-401.888858,-401.930274,30.476,-1769.2729206621,-1780.241150473,-1790.316434977,-1646.7612010471 -gdb_72067,CC12CC3OC1C23C=O,2.56618,1.6658,1.30674,2.3335,74.28,-0.2386,-0.0298,0.2088,1010.6158,0.134633,-421.773592,-421.765616,-421.764671,-421.806116,29.978,-1703.5902986141,-1713.6950760411,-1723.1773645401,-1587.859441253 -gdb_72068,CC12CN3CC1C23C=O,2.49633,1.71505,1.3296,2.7786,78,-0.2383,-0.03,0.2083,1018.3911,0.147347,-401.889451,-401.881431,-401.880486,-401.921941,30.423,-1764.02192535,-1774.9876451251,-1785.062929629,-1641.53216855 -gdb_72069,CC12OC3CC1C23C=O,2.57937,1.67759,1.31533,1.9754,74.52,-0.2364,-0.0289,0.2075,1007.8453,0.134604,-421.777943,-421.769977,-421.769033,-421.810474,29.987,-1706.3205902731,-1716.4316427901,-1725.914558798,-1590.5941254751 -gdb_72070,OC12CC3CC1C23C=O,2.8384,1.68592,1.40807,3.1769,74.65,-0.2338,-0.0271,0.2068,960.2144,0.135943,-421.786877,-421.779487,-421.778543,-421.818445,29.377,-1711.9267556791,-1722.3992533801,-1731.882169388,-1595.5959997141 -gdb_72071,OC12CC3OC1C23C=O,2.89027,1.68549,1.3918,2.1713,66.8,-0.2386,-0.0402,0.1984,930.2365,0.111286,-457.695173,-457.687841,-457.686897,-457.726911,28.277,-1518.0484374941,-1526.77959772,-1535.076521718,-1414.939296159 -gdb_72072,OC12CN3CC1C23C=O,2.8125,1.7262,1.41678,1.9995,70.6,-0.2324,-0.0394,0.193,939.1224,0.12392,-437.810858,-437.803427,-437.802482,-437.842649,28.802,-1578.370877664,-1587.9284672431,-1596.817759737,-1468.557430173 -gdb_72073,CC12CC3CC1C2C3=O,2.86127,1.61275,1.44906,3.3805,78.6,-0.2293,-0.0029,0.2263,995.7815,0.161615,-385.929294,-385.922059,-385.921115,-385.9606,29.616,-1937.6279377811,-1949.9754323741,-1960.644340392,-1808.0178363581 -gdb_72074,CC12CC3CN1C2C3=O,2.97946,1.62272,1.47753,2.7093,75.05,-0.2377,-0.0187,0.2191,968.2293,0.149795,-401.967109,-401.959996,-401.959052,-401.998338,28.796,-1812.753019272,-1824.28788971,-1834.363801723,-1689.4719736231 -gdb_72075,CC12CC3NC1C2C3=O,2.92154,1.62724,1.45992,2.562,74.89,-0.213,-0.011,0.202,972.4954,0.150189,-401.963858,-401.956725,-401.955781,-401.995123,28.986,-1810.7129875131,-1822.2353077711,-1832.311219784,-1687.454532188 -gdb_72076,CC12CC3OC1C2C3=O,2.94925,1.64145,1.46887,3.3596,71.16,-0.2237,-0.0166,0.2071,954.7515,0.137205,-421.840134,-421.833091,-421.832147,-421.871352,28.323,-1745.346002492,-1756.0362458161,-1765.5191618241,-1628.795618377 -gdb_72077,CC12OC3CC1C2C3=O,2.98823,1.65373,1.49486,3.251,71.28,-0.2236,-0.0163,0.2073,947.2515,0.137136,-421.844205,-421.837162,-421.836218,-421.875413,28.379,-1747.9005916311,-1758.5908349551,-1768.073750963,-1631.3439324261 -gdb_72078,CC12OC3OC1C2C3=O,3.08568,1.68597,1.51901,3.239,63.65,-0.2302,-0.0285,0.2017,906.1735,0.112904,-457.758895,-457.752103,-457.751159,-457.789948,26.915,-1558.0345659921,-1567.104581078,-1575.401505076,-1454.495580992 -gdb_72079,OC12CC3CC1C2C3=O,2.9116,1.62864,1.46607,2.3478,71.28,-0.2321,-0.0059,0.2263,944.326,0.13805,-421.850092,-421.843238,-421.842294,-421.881004,28.393,-1751.5947371141,-1762.4035796391,-1771.886495647,-1634.852335245 -gdb_72080,OC12CC3NC1C2C3=O,2.97049,1.64512,1.47832,1.5523,67.64,-0.2166,-0.0136,0.203,920.9572,0.126648,-437.884027,-437.877286,-437.876342,-437.914882,27.744,-1624.285083685,-1634.275654474,-1643.165574477,-1513.88428777 -gdb_72081,OC12CC3OC1C2C3=O,2.9843,1.66695,1.48793,3.5449,63.58,-0.2252,-0.0204,0.2049,903.2895,0.113372,-457.758132,-457.751358,-457.750414,-457.789091,27.257,-1557.5557766251,-1566.637086873,-1574.934010871,-1453.957805779 -gdb_72082,CC12CC3CC1C2C=C3,2.82611,1.73829,1.59191,0.4889,86.02,-0.2175,0.027,0.2445,978.1151,0.186131,-349.98296,-349.975858,-349.974914,-350.01376,30.582,-2107.637068624,-2121.8457549111,-2133.700654939,-1964.5945095471 -gdb_72083,CC12CC3OC1C2C=C3,2.95471,1.77851,1.61427,1.4341,78.6,-0.2215,0.0154,0.2368,934.3249,0.161893,-385.899402,-385.892508,-385.891563,-385.9301,29.228,-1918.8704387531,-1931.4319139151,-1942.100194424,-1788.878811858 -gdb_72084,CC12OC3CC1C2C=C3,2.87205,1.82324,1.67692,1.2195,78.84,-0.2207,0.0163,0.2371,923.3635,0.161852,-385.903264,-385.896381,-385.895437,-385.933941,29.255,-1921.293878511,-1933.862256272,-1944.53116429,-1791.289073927 -gdb_72085,CC12OC3OC1C2C=C3,3.00749,1.86736,1.70032,1.4946,71.42,-0.2285,0.0066,0.2351,880.2893,0.13753,-421.823107,-421.816437,-421.815493,-421.85369,27.843,-1734.661406749,-1745.5857109301,-1755.068626938,-1617.712554419 -gdb_72086,OC12CC3CC1C2C=C3,2.86214,1.76583,1.61209,0.96,78.35,-0.2143,0.0222,0.2366,927.1893,0.162511,-385.904533,-385.89775,-385.896806,-385.935017,29.449,-1922.0901874321,-1934.721316093,-1945.390224111,-1791.9642736111 -gdb_72087,OC12CC3OC1C2C=C3,2.98016,1.81125,1.6389,0.9548,70.8,-0.2175,0.0086,0.226,883.1937,0.138194,-421.818446,-421.811878,-421.810934,-421.848815,28.096,-1731.7365873001,-1742.724897399,-1752.207813407,-1614.653448044 -gdb_72088,CC12CC3CC1C2CC3,2.65643,1.65201,1.50597,0.0529,87.79,-0.2453,0.0792,0.3246,1046.2411,0.209922,-351.187155,-351.179486,-351.178542,-351.21876,32.051,-2235.4286489651,-2251.0586431371,-2264.099535175,-2079.520272861 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-gdb_72113,OC12CC3CC1C3C2=O,2.75399,1.84246,1.48327,2.4158,71.56,-0.237,-0.01,0.227,922.1157,0.137445,-421.808351,-421.801369,-421.800425,-421.839446,28.432,-1725.4018839451,-1736.1304053181,-1745.613321326,-1608.774316223 -gdb_72114,OC12CC3OC1C3C2=O,2.82226,1.86083,1.48678,1.0313,63.7,-0.2348,-0.0265,0.2083,883.8155,0.112965,-457.723514,-457.71668,-457.715736,-457.754569,27.239,-1535.8326700631,-1544.876329771,-1553.173253769,-1432.294940081 -gdb_72115,OC12CN3CC1C3C2=O,2.79012,1.88318,1.49981,2.0801,67.95,-0.2382,-0.0254,0.2128,896.6271,0.125668,-437.82986,-437.823001,-437.822057,-437.860868,27.644,-1590.294803682,-1600.211328409,-1609.101248412,-1479.990016644 -gdb_72116,CC12CC3CC1C3C=C2,2.4766,2.13725,1.59803,0.1608,85.78,-0.2276,0.0201,0.2477,946.1056,0.185713,-349.952499,-349.945581,-349.944636,-349.983109,30.233,-2088.522516975,-2102.8466649181,-2114.700937437,-1945.3607311881 -gdb_72117,CC12CC3OC1C3C=C2,2.51369,2.19179,1.61328,1.5812,78.16,-0.231,0.0084,0.2394,906.5937,0.161476,-385.873042,-385.866301,-385.865357,-385.903578,28.928,-1902.329301513,-1914.9867855521,-1925.65569357,-1772.23601816 -gdb_72118,CC12OC3CC1C3C=C2,2.52922,2.27656,1.64994,1.2591,78.83,-0.2372,0.0101,0.2473,895.4124,0.16113,-385.877257,-385.870495,-385.86955,-385.907761,29.143,-1904.974251948,-1917.618558298,-1928.286838807,-1774.860888307 -gdb_72119,OC12CC3CC1C3C=C2,2.5057,2.18336,1.62643,1.4091,78.34,-0.2337,0.0157,0.2494,897.666,0.161974,-385.876997,-385.870285,-385.869341,-385.907465,29.165,-1904.8110996081,-1917.4867814081,-1928.155689426,-1774.6751456431 -gdb_72120,OC12CC3OC1C3C=C2,2.55119,2.23182,1.63995,2.6988,70.74,-0.2342,0.0041,0.2383,859.2483,0.13756,-421.79587,-421.789282,-421.788338,-421.826352,27.93,-1717.569944116,-1728.5457040351,-1738.028620043,-1600.557713377 -gdb_72121,CC12CC3CC1C=CC23,2.33589,2.1956,1.69533,0.1304,85.73,-0.2278,0.02,0.2478,934.1147,0.185969,-349.954541,-349.947651,-349.946707,-349.985105,30.127,-2089.803890353,-2104.1456085481,-2116.000508576,-1946.613239152 -gdb_72122,CC12CC3OC1C=CC23,2.41813,2.24424,1.72824,1.4933,78.57,-0.2371,0.0073,0.2444,890.8243,0.16146,-385.875172,-385.868415,-385.867471,-385.905694,28.98,-1903.6658956831,-1916.3133395781,-1926.982247596,-1773.563827204 -gdb_72123,CC12OC3CC1C=CC23,2.4671,2.16384,1.72737,1.4433,78.15,-0.2303,0.0099,0.2402,894.2844,0.161584,-385.879197,-385.872433,-385.871489,-385.909765,28.935,-1906.191619408,-1918.83467074,-1929.503578758,-1776.118416343 -gdb_72124,OC12CC3CC1C=CC23,2.38602,2.22427,1.72746,1.4159,78.35,-0.2297,0.0196,0.2494,886.9274,0.162214,-385.879615,-385.87287,-385.871926,-385.910141,29.089,-1906.4539181701,-1919.1088921731,-1929.777800191,-1776.354359727 -gdb_72125,OC12CC3OC1C=CC23,2.46956,2.27284,1.75921,0.9499,71.26,-0.2378,0.0061,0.2439,844.5735,0.137747,-421.798198,-421.791659,-421.790715,-421.82856,27.875,-1719.0307850681,-1730.037292928,-1739.520208936,-1601.943253249 -gdb_72126,OC12CN3CC1C=CC23,2.44176,2.25902,1.74583,1.8703,75.15,-0.2264,-0.0016,0.2247,861.6244,0.150851,-401.909597,-401.90315,-401.902206,-401.939811,28.071,-1776.663721664,-1788.616513096,-1798.692425109,-1652.74575438 -gdb_72127,CC12CC3CC1CC23C,2.08413,1.91544,1.70104,0.1778,88.9,-0.2514,0.0882,0.3396,1019.8065,0.207294,-351.141026,-351.13293,-351.131986,-351.172761,33.821,-2206.4822863041,-2221.8443341331,-2234.885226171,-2050.65548637 -gdb_72128,CC12CC3CC1CC23O,2.14025,1.93015,1.74232,1.1292,81.56,-0.2476,0.0791,0.3267,970.2878,0.183778,-387.066538,-387.058679,-387.057735,-387.098085,32.674,-2023.407163063,-2037.1401975281,-2048.995097556,-1880.5773295371 -gdb_72129,CC12CC3CC1OC23C,2.1256,1.97289,1.72443,1.4797,81.43,-0.2333,0.0888,0.3222,978.9224,0.183154,-387.068631,-387.0607,-387.059756,-387.10033,32.503,-2024.7205394,-2038.4083932171,-2050.263293245,-1881.9860872421 -gdb_72130,CC12CC3CN1CC23O,2.13896,2.00563,1.77037,1.9497,77.99,-0.2194,0.0726,0.292,943.1937,0.172146,-403.095284,-403.087553,-403.086609,-403.126757,31.88,-1892.841365433,-1905.7655407971,-1917.02744482,-1756.3424702081 -gdb_72131,CC12CC3OC1CC23C,2.11068,1.96259,1.71498,1.7741,81.62,-0.2334,0.0852,0.3186,980.1496,0.183092,-387.061847,-387.053925,-387.052981,-387.093521,32.531,-2020.4635183441,-2034.157019742,-2046.01191977,-1877.7133784611 -gdb_72132,CC12CC3OC1CC23O,2.17018,1.97502,1.75737,0.9617,74.31,-0.2296,0.0689,0.2986,930.6498,0.159425,-422.986115,-422.978419,-422.977475,-423.017604,31.436,-1836.6077739071,-1848.665359342,-1859.3342673601,-1706.856482959 -gdb_72133,CC12NC3CC1OC23C,2.12416,2.02116,1.72538,1.3403,77.87,-0.2244,0.0767,0.3011,958.9677,0.171716,-403.106906,-403.099077,-403.098132,-403.138568,31.853,-1900.134275031,-1912.9969545131,-1924.258231027,-1763.7539790071 -gdb_72134,CC12OC3CC1CC23O,2.16628,1.99868,1.75312,2.2547,74.17,-0.2362,0.0718,0.308,932.222,0.159432,-422.991387,-422.983637,-422.982692,-423.022994,31.434,-1839.916001355,-1851.9397013041,-1862.607981813,-1710.238756469 -gdb_72135,CC12OC3CC1OC23C,2.13156,2.06036,1.7289,0.2661,74.26,-0.2388,0.0843,0.3231,942.0324,0.15882,-422.993907,-422.986138,-422.985194,-423.025575,31.227,-1841.497324035,-1853.509101313,-1864.178009331,-1711.8583571981 -gdb_72136,OC12CC3CC1CC23O,2.11837,1.99121,1.77214,0.6225,73.95,-0.2213,0.0607,0.282,924.6525,0.160614,-422.992353,-422.984916,-422.983972,-423.023493,31.242,-1840.5221750491,-1852.742285315,-1863.411193333,-1710.55188346 -gdb_72137,OC12CC3OC1CC23O,2.13239,2.04825,1.78453,2.3746,66.86,-0.2319,0.0506,0.2825,886.4707,0.136188,-458.910402,-458.903108,-458.902164,-458.941505,30.026,-1652.7639521411,-1663.296063197,-1672.7789792051,-1535.885380819 -gdb_72138,CC12CC3CC1CC2C3,2.42088,1.89762,1.70596,0.1579,87.47,-0.2643,0.0819,0.3462,982.8717,0.209932,-351.180742,-351.173569,-351.172625,-351.211553,31.385,-2231.4044337481,-2247.3456723841,-2260.386564422,-2074.997815498 -gdb_72139,CC12CC3CC1CC2O3,2.50871,1.94801,1.74241,1.5832,80.39,-0.2346,0.0851,0.3197,936.4818,0.185828,-387.102935,-387.095976,-387.095032,-387.133632,30.027,-2046.2466081361,-2060.5444007011,-2072.399300729,-1902.8833919601 -gdb_72140,CC12CC3CC1OC2C3,2.48874,1.9403,1.73321,1.7585,80.21,-0.232,0.0847,0.3167,940.696,0.185879,-387.106865,-387.099914,-387.09897,-387.137574,29.925,-2048.7127185061,-2063.0155311431,-2074.870431171,-1905.357032438 -gdb_72141,CC12CC3CN1CC2O3,2.58475,1.99434,1.79917,0.8868,76.99,-0.2066,0.0892,0.2957,903.4365,0.174077,-403.133237,-403.126421,-403.125477,-403.163838,29.205,-1916.65721451,-1930.1555606091,-1941.417464632,-1779.6111314371 -gdb_72142,CC12CC3OC1CC2O3,2.60853,1.99923,1.78298,2.2346,72.91,-0.2466,0.0866,0.3332,890.1081,0.16181,-423.030649,-423.023921,-423.022977,-423.061234,28.542,-1864.5532597131,-1877.21827386,-1887.8871818781,-1734.234700629 -gdb_72143,CC12CN3CC1OC2C3,2.56636,1.98332,1.7476,1.5858,76.35,-0.2081,0.0781,0.2862,912.5679,0.174453,-403.134934,-403.128142,-403.127198,-403.165561,28.947,-1917.722097283,-1931.2355035981,-1942.497407621,-1780.6923294441 -gdb_72144,CC12OC3CC1CC2C3,2.43093,1.98867,1.77423,1.1621,80.07,-0.2452,0.0825,0.3277,934.4546,0.185963,-387.112129,-387.105154,-387.104209,-387.142874,29.986,-2052.015925882,-2066.3036783031,-2078.157950822,-1908.682830138 -gdb_72145,CC12OC3CC1CC2O3,2.53126,2.0415,1.80925,1.7722,72.86,-0.2508,0.0857,0.3365,888.874,0.161911,-423.038167,-423.031442,-423.030498,-423.068774,28.459,-1869.2708723751,-1881.9377690491,-1892.606677067,-1738.966118489 -gdb_72146,CC12OC3CC1OC2C3,2.50439,2.02785,1.80218,0.4954,73,-0.2413,0.0824,0.3237,892.9695,0.161847,-423.036764,-423.030023,-423.029078,-423.067391,28.505,-1868.3904772481,-1881.0473337781,-1891.715614287,-1738.098273542 -gdb_72147,OC12CC3CC1CC2C3,2.44537,1.93358,1.73812,1.3594,80.04,-0.2429,0.0783,0.3212,933.826,0.186478,-387.104578,-387.09769,-387.096746,-387.135144,30.202,-2047.2776054231,-2061.6199511271,-2073.474851155,-1903.832185568 -gdb_72148,OC12CC3CC1CC2O3,2.53409,1.98645,1.77606,1.0108,73.06,-0.2336,0.0705,0.3041,887.5739,0.162191,-423.025496,-423.018819,-423.017875,-423.055935,28.893,-1861.319705836,-1874.016722942,-1884.68563096,-1730.9095304381 -gdb_72149,OC12CC3CC1OC2C3,2.50392,1.98033,1.76484,2.664,72.84,-0.2328,0.0704,0.3032,892.5255,0.16217,-423.028323,-423.021623,-423.020678,-423.058821,28.831,-1863.0936737791,-1875.776258178,-1886.444538687,-1732.7205214121 -gdb_72150,OC12CC3OC1CC2O3,2.63524,2.0408,1.81872,2.1685,65.7,-0.247,0.0619,0.3089,841.4242,0.138237,-458.951452,-458.945025,-458.944081,-458.981752,27.36,-1678.5231965911,-1689.59935795,-1699.082273958,-1561.140735542 -gdb_72151,OC12CN3CC1OC2C3,2.5807,2.02485,1.78032,2.0119,69.03,-0.2085,0.0632,0.2716,864.5001,0.150678,-439.054784,-439.048235,-439.047291,-439.085201,27.885,-1731.094018084,-1742.982176089,-1753.058088102,-1607.047411455 -gdb_72152,CC12CC3CC1CC3C2,2.53988,1.84551,1.73514,0.0072,87.33,-0.2742,0.0928,0.367,974.8079,0.211174,-351.16414,-351.157321,-351.156377,-351.194692,30.504,-2220.98652933,-2237.1499061521,-2250.19079819,-2064.417386249 -gdb_72153,CC12CC3CC1CC3O2,2.63183,1.91715,1.78647,1.335,80.25,-0.2387,0.0946,0.3333,925.6799,0.186641,-387.097162,-387.090492,-387.089547,-387.127641,29.352,-2042.6239986791,-2057.1031413451,-2068.957413864,-1899.1239855411 -gdb_72154,CC12CC3CC1OC3C2,2.62533,1.88377,1.76262,1.4822,80.11,-0.2384,0.093,0.3313,932.0284,0.18667,-387.093139,-387.086464,-387.085519,-387.123633,29.324,-2040.0995299721,-2054.5755350931,-2066.429807612,-1896.6089294691 -gdb_72155,CC12CC3CC1OC3O2,2.72825,1.94726,1.81096,2.1184,72.83,-0.2519,0.0945,0.3464,885.5931,0.162474,-423.026983,-423.020502,-423.019558,-423.05739,27.946,-1862.252811719,-1875.0728205891,-1885.7417286071,-1731.8225560331 -gdb_72156,CC12CC3OC1CC3O2,2.71944,1.95807,1.81446,0.2689,73.17,-0.2328,0.0935,0.3263,883.318,0.162181,-423.024406,-423.017891,-423.016947,-423.054826,28.113,-1860.6357210261,-1873.4343945901,-1884.1033026081,-1730.213622957 -gdb_72157,CC12CC3OC1OC3C2,2.68697,1.936,1.79882,2.2544,72.64,-0.2534,0.09,0.3434,889.0476,0.162483,-423.022769,-423.016273,-423.015329,-423.0532,27.935,-1859.6084887931,-1872.419085028,-1883.0879930461,-1729.193293323 -gdb_72158,CC12OC3CC1CC3O2,2.72878,1.99082,1.82618,1.9083,72.9,-0.2504,0.0931,0.3436,879.8497,0.162266,-423.030035,-423.023523,-423.022579,-423.060483,28.054,-1864.1679691871,-1876.9685252781,-1887.637433296,-1733.7634413701 -gdb_72159,OC12CC3CC1CC3C2,2.56026,1.88314,1.77035,1.3048,79.89,-0.2459,0.0772,0.3231,924.7971,0.187491,-387.088623,-387.082046,-387.081102,-387.118977,29.422,-2037.265699328,-2051.803200331,-2063.658100359,-1893.687247565 -gdb_72160,OC12CC3CC1OC3C2,2.64605,1.92393,1.80021,2.3838,72.69,-0.2394,0.0709,0.3103,882.0799,0.163057,-423.016429,-423.010007,-423.009063,-423.046716,28.195,-1855.6300817331,-1868.487113634,-1879.1560216521,-1725.124524967 -gdb_72161,OC12CC3OC1OC3C2,2.72738,1.97216,1.81711,2.0227,65.21,-0.2489,0.0638,0.3127,841.4429,0.138908,-458.945527,-458.939354,-458.938409,-458.97565,26.747,-1674.8052057661,-1686.040754411,-1695.52304291,-1557.311675624 -gdb_72162,CC12CC3CC1CCC23,2.23737,2.07413,1.62424,0.1301,87.6,-0.2676,0.0826,0.3502,992.0992,0.20972,-351.169567,-351.162214,-351.16127,-351.200655,31.646,-2224.392020673,-2240.2203076891,-2253.261199727,-2068.159222416 -gdb_72163,CC12CC3CC1COC23,2.3007,2.14597,1.65592,1.5121,80.41,-0.2309,0.0868,0.3177,944.5769,0.185822,-387.091671,-387.08457,-387.083625,-387.122622,30.047,-2039.1783467601,-2053.3870330471,-2065.241305566,-1895.9745178701 -gdb_72164,CC12CC3CC1OCC23,2.29612,2.15571,1.65271,1.5245,80.57,-0.2338,0.089,0.3228,944.2709,0.185845,-387.091146,-387.084061,-387.083117,-387.122059,30.038,-2038.848904535,-2053.0676309661,-2064.922530994,-1895.6212303031 -gdb_72165,CC12CC3OC1CCC23,2.3195,2.11266,1.65862,1.6391,80.55,-0.2305,0.0841,0.3146,947.8178,0.185465,-387.092016,-387.084826,-387.083881,-387.123048,30.359,-2039.3948373651,-2053.5476753511,-2065.40194787,-1896.241836704 -gdb_72166,CC12CC3OC1COC23,2.3763,2.18468,1.69151,2.0067,73.45,-0.2259,0.0856,0.3115,901.8005,0.161389,-423.010694,-423.003748,-423.002804,-423.041594,28.797,-1852.0313176181,-1864.559534803,-1875.2284428211,-1721.910423869 -gdb_72167,CC12CC3OC1OCC23,2.38203,2.2054,1.69111,2.5428,73.23,-0.2421,0.0908,0.3329,899.3988,0.161704,-423.018843,-423.01196,-423.011016,-423.049661,28.655,-1857.1448884591,-1869.712638711,-1880.381546729,-1726.972538972 -gdb_72168,CC12CN3CC1OCC23,2.33877,2.20291,1.67137,1.3824,76.71,-0.2193,0.0846,0.3039,918.634,0.1743,-403.117861,-403.110926,-403.109981,-403.14868,29.165,-1907.008636126,-1920.4323086541,-1931.693585168,-1770.0993500151 -gdb_72169,CC12OC3CC1CCC23,2.36168,2.03997,1.65343,1.6843,79.92,-0.2326,0.0818,0.3145,952.1809,0.185479,-387.09378,-387.086572,-387.085628,-387.124856,30.408,-2040.501763241,-2054.643306065,-2066.498206093,-1897.376372976 -gdb_72170,CC12OC3CC1COC23,2.42978,2.10525,1.68516,1.2124,72.99,-0.2414,0.0854,0.3267,905.4902,0.161451,-423.014503,-423.007543,-423.006599,-423.045433,28.834,-1854.4214993991,-1866.9409314581,-1877.609839476,-1724.3194309201 -gdb_72171,CC12OC3CC1OCC23,2.42822,2.11259,1.67999,1.0484,73.07,-0.2291,0.0917,0.3208,905.422,0.161491,-423.013041,-423.006114,-423.00517,-423.043905,28.831,-1853.5040812411,-1866.0442210971,-1876.713129115,-1723.3605971681 -gdb_72172,OC12CC3CC1CCC23,2.27874,2.11659,1.66095,1.2033,80.29,-0.2519,0.0773,0.3292,941.675,0.186321,-387.096495,-387.089439,-387.088495,-387.127298,30.425,-2042.2054501761,-2056.4423743681,-2068.297274396,-1898.9087499541 -gdb_72173,OC12CC3CC1COC23,2.34177,2.19213,1.69287,2.6095,73.17,-0.2331,0.0717,0.3048,894.7387,0.162236,-423.017277,-423.010462,-423.009518,-423.047929,28.907,-1856.162209365,-1868.7726302291,-1879.441538247,-1725.885693384 -gdb_72174,OC12CC3CC1OCC23,2.35901,2.17617,1.68303,1.1598,73.04,-0.2312,0.0824,0.3137,895.609,0.162399,-423.017564,-423.010852,-423.009908,-423.048111,28.773,-1856.3423044481,-1869.017358739,-1879.686266757,-1725.999900022 -gdb_72175,OC12CC3OC1CCC23,2.35806,2.15717,1.69492,0.9756,73.34,-0.2333,0.0673,0.3006,898.3709,0.161858,-423.017169,-423.010249,-423.009305,-423.047948,29.205,-1856.0944383931,-1868.6389708121,-1879.30787883,-1725.8976160551 -gdb_72176,OC12CC3OC1COC23,2.41869,2.22697,1.72787,2.3435,66.31,-0.2293,0.0597,0.2891,853.249,0.137765,-458.934321,-458.927683,-458.926739,-458.964888,27.637,-1667.7733399121,-1678.717096872,-1688.20001288,-1550.558423766 -gdb_72177,OC12CC3OC1OCC23,2.43428,2.23096,1.72353,1.8289,66.07,-0.2458,0.0655,0.3113,852.5629,0.137949,-458.941895,-458.935197,-458.934252,-458.972612,27.574,-1672.5260930781,-1683.432199498,-1692.914487997,-1555.4053032821 -gdb_72178,OC12CN3CC1OCC23,2.40193,2.21976,1.70112,0.5633,69.37,-0.2209,0.0738,0.2948,870.7282,0.150905,-439.043502,-439.036946,-439.036002,-439.073947,27.859,-1724.014461546,-1735.8982269881,-1745.974139001,-1599.985425169 -gdb_72179,CC12CC3CC4C(C13)N24,2.98673,2.00374,1.59607,1.6402,81.03,-0.2176,0.0823,0.2999,919.452,0.173474,-365.968889,-365.962093,-365.961149,-365.999452,29.188,-1950.2032181411,-1963.7147419291,-1974.976645952,-1813.3893133981 -gdb_72180,CC12CC3CC4C(C14)C23,2.94545,1.94802,1.54831,0.207,84.59,-0.2352,0.0933,0.3285,950.6969,0.185367,-349.928779,-349.921912,-349.920968,-349.959376,29.875,-2073.6380034951,-2087.9941543971,-2099.849054425,-1930.4680600911 -gdb_72181,CC12CC3CC4C1N4C23,3.02517,1.96529,1.5565,1.6616,80.51,-0.2216,0.0791,0.3007,929.8009,0.173837,-365.973279,-365.966494,-365.96555,-366.003871,28.984,-1952.9579826511,-1966.4764090381,-1977.738313061,-1816.1622756691 -gdb_72182,CC12CC3CN4C(C14)C23,2.99176,1.98715,1.58122,1.447,80.87,-0.2288,0.0813,0.3101,922.3801,0.173583,-365.96672,-365.959963,-365.959019,-365.997276,28.989,-1948.8421511201,-1962.3781477591,-1973.640051782,-1812.0238538141 -gdb_72183,CC12CC3OC4C(C14)C23,3.06309,1.98438,1.58728,1.4922,77.03,-0.2248,0.0832,0.308,902.7648,0.161146,-385.848078,-385.841456,-385.840511,-385.878522,28.474,-1886.664166837,-1899.396324447,-1910.064604956,-1756.513152656 -gdb_72184,CC12CN3CC4C(C13)N24,3.07964,2.04115,1.6263,0.3743,77.53,-0.206,0.0675,0.2735,891.3158,0.161816,-381.999132,-381.992471,-381.991527,-382.029619,28.288,-1820.576801484,-1833.2838587341,-1843.952766752,-1690.0925800241 -gdb_72185,CC12OC3CC4C(C14)C23,3.04641,2.009,1.6079,1.7176,77.04,-0.2315,0.0809,0.3124,900.5491,0.161286,-385.858247,-385.85161,-385.850665,-385.888722,28.444,-1893.0453058581,-1905.768050833,-1916.436331342,-1762.913744456 -gdb_72186,CC12OC3CC4C1N4C23,3.1275,2.02688,1.61556,0.2124,73.17,-0.236,0.0627,0.2986,880.1464,0.149655,-401.900707,-401.894164,-401.89322,-401.931155,27.559,-1771.0851666541,-1782.977717222,-1793.053629235,-1647.314036476 -gdb_72187,CC12OC3CN4C(C14)C23,3.11329,2.03872,1.64039,1.7999,73.42,-0.2207,0.0686,0.2893,873.4467,0.149405,-401.894269,-401.887738,-401.886794,-401.924705,27.58,-1767.0452637121,-1778.945344388,-1789.021256401,-1643.266603426 -gdb_72188,OC12CC3CC4C(C14)C23,2.97231,1.98727,1.57175,1.274,77.12,-0.2261,0.0794,0.3054,900.6564,0.161789,-385.85508,-385.848532,-385.847588,-385.885385,28.685,-1891.057984855,-1903.836578131,-1914.505486149,-1760.819746923 -gdb_72189,OC12CC3CC4C1N4C23,3.05213,2.00543,1.58049,2.5517,73.11,-0.2197,0.0698,0.2895,879.8087,0.150194,-401.898309,-401.891843,-401.890899,-401.928605,27.813,-1769.5804000721,-1781.521268833,-1791.597180846,-1645.713888526 -gdb_72190,OC12CC3CN4C(C14)C23,3.02801,2.02477,1.60508,0.9699,73.46,-0.2319,0.0716,0.3035,872.7269,0.149837,-401.891621,-401.885082,-401.884137,-401.922007,27.936,-1765.38361988,-1777.278680484,-1787.353964988,-1641.5735841441 -gdb_72191,OC12CC3OC4C(C14)C23,3.09337,2.02486,1.61227,1.4419,69.73,-0.2318,0.072,0.3038,852.9164,0.137591,-421.773857,-421.76757,-421.766625,-421.804,27.247,-1703.7565884991,-1714.921228627,-1724.403517126,-1586.531632209 -gdb_72192,OC12CN3CC4C(C14)C23,3.06112,2.02828,1.60408,0.2129,73.57,-0.212,0.0707,0.2827,871.5454,0.150204,-401.885932,-401.879544,-401.8786,-401.916131,27.74,-1761.813721179,-1773.803535642,-1783.879447655,-1637.88634126 -gdb_72193,CC12CC3CC4C1C2C34,3.21553,1.75889,1.52992,0.2096,84.67,-0.2355,0.0908,0.3263,968.5606,0.185426,-349.926789,-349.919923,-349.918978,-349.957413,29.817,-2072.389260585,-2086.7460389961,-2098.600311515,-1929.236259924 -gdb_72194,CC12CC3CC4C1C2N34,3.33909,1.78423,1.54724,1.6404,80.89,-0.2166,0.0843,0.3009,942.9453,0.173915,-365.965994,-365.959237,-365.958293,-365.996587,28.871,-1948.3865795861,-1961.9225762251,-1973.184480248,-1811.5915001131 -gdb_72195,CC12CC3CC4C1N2C34,3.31423,1.79149,1.54738,1.5783,80.62,-0.2214,0.0762,0.2976,943.2982,0.173892,-365.973576,-365.9668,-365.965856,-366.004186,28.957,-1953.144352824,-1966.6684267921,-1977.930330815,-1816.3599410041 -gdb_72196,CC12CC3CC4C3C1N24,3.25086,1.8069,1.57435,1.669,81.1,-0.2162,0.0811,0.2973,938.2461,0.17357,-365.966809,-365.960006,-365.959061,-365.997422,29.125,-1948.8979994211,-1962.4051306461,-1973.66640716,-1812.115470128 -gdb_72197,CC12CC3CN4C1C2C34,3.26729,1.80671,1.5701,1.5744,80.99,-0.2031,0.0765,0.2796,936.6194,0.173867,-365.961083,-365.954355,-365.953411,-365.991635,28.846,-1945.304882887,-1958.8590772871,-1970.12098131,-1808.484075545 -gdb_72198,CC12CC3OC4C1C2C34,3.32023,1.79443,1.56575,1.8653,76.98,-0.2336,0.0748,0.3084,921.1095,0.161423,-385.852386,-385.845786,-385.844842,-385.882853,28.283,-1889.3674756091,-1902.113438417,-1912.782346435,-1759.2308941351 -gdb_72199,CC12CC3OC4C1N2C34,3.42139,1.82632,1.5835,0.6038,73.13,-0.2365,0.056,0.2924,896.4712,0.149725,-401.896899,-401.890383,-401.889439,-401.927351,27.461,-1768.6956123821,-1780.605105693,-1790.681017706,-1644.92699224 -gdb_72200,CC12CN3CC4C3C1N24,3.33632,1.8508,1.60987,0.484,77.55,-0.2058,0.0675,0.2733,907.2527,0.161993,-381.996826,-381.990161,-381.989217,-382.027363,28.192,-1819.12976573,-1831.8343129441,-1842.503220962,-1688.67691972 -gdb_72201,CC12OC3CC4C1C2C34,3.29833,1.8522,1.60387,1.2819,77.39,-0.2215,0.0839,0.3054,911.9284,0.161141,-385.849601,-385.842951,-385.842007,-385.880102,28.478,-1887.6198630441,-1900.3344504021,-1911.00335842,-1757.504616876 -gdb_72202,CC12OC3CN4C1C2C34,3.36175,1.89573,1.6407,0.8154,73.76,-0.2019,0.0679,0.2698,882.3271,0.149505,-401.881774,-401.875253,-401.874309,-401.912213,27.535,-1759.2045387571,-1771.110894523,-1781.186806536,-1635.427760998 -gdb_72203,OC12CC3CC4C1C2C34,3.25024,1.79076,1.55561,1.4406,77.17,-0.2303,0.0739,0.3042,915.8404,0.161807,-385.848648,-385.84211,-385.841166,-385.878958,28.646,-1887.0218469671,-1899.8067153331,-1910.475623351,-1756.7867465801 -gdb_72204,OC12CC3CC4C1C2N34,3.37142,1.81794,1.57405,1.1092,73.41,-0.2186,0.0675,0.2861,890.2444,0.150289,-401.886793,-401.880376,-401.879432,-401.917056,27.688,-1762.3540064281,-1774.3256231301,-1784.401535143,-1638.4667870851 -gdb_72205,OC12CC3CN4C1C2C34,3.30244,1.84113,1.59715,2.4357,73.51,-0.206,0.0629,0.269,884.3592,0.15024,-401.882096,-401.875707,-401.874763,-401.912316,27.66,-1759.406596655,-1771.3957836091,-1781.471695622,-1635.492394425 -gdb_72206,OC12CC3OC4C1C2C34,3.3633,1.82582,1.59125,2.5792,69.55,-0.2364,0.0629,0.2993,869.0588,0.137773,-421.773719,-421.767446,-421.766502,-421.803872,27.114,-1703.6699922571,-1714.8434175111,-1724.326333519,-1586.451311057 -gdb_72207,CC12CC3=CCC(O1)C23,3.38449,1.77156,1.42179,1.0156,81.51,-0.2194,-0.0078,0.2116,960.0619,0.159955,-385.835951,-385.828782,-385.827838,-385.866911,29.815,-1879.0543651941,-1891.4432753811,-1902.112183399,-1749.2271456571 -gdb_72208,CC12CC3CC=C(C1)C23,3.2956,1.67424,1.35711,0.7954,88.49,-0.2132,0.0038,0.2171,1020.2095,0.184212,-349.913592,-349.906224,-349.90528,-349.944655,31.207,-2064.108024312,-2078.1497932051,-2090.004693233,-1921.2305001021 -gdb_72209,CC12CC3CN=C(O1)C23,3.56466,1.72667,1.41787,3.8214,75.46,-0.231,-0.0133,0.2177,945.4393,0.148467,-401.892048,-401.88501,-401.884065,-401.922937,29.01,-1765.651566223,-1777.2334998361,-1787.30878434,-1642.1571675141 -gdb_72210,OC12CC3CC=C(C1)C23,3.33074,1.70363,1.37421,1.6051,81.05,-0.2173,-0.0022,0.2151,967.7975,0.160541,-385.840122,-385.833009,-385.832065,-385.870966,30.1,-1881.6717052331,-1894.0957559241,-1904.764663942,-1751.771694652 -gdb_72211,OC12CN3CC=C(C1)C23,3.3911,1.7631,1.40765,2.4687,76.8,-0.205,-0.0133,0.1917,934.0196,0.148881,-401.868805,-401.861811,-401.860867,-401.899584,29.244,-1751.066374536,-1762.675918545,-1772.751830558,-1627.502949837 -gdb_72212,CC12CC3CC=CC1C23,3.21649,1.56823,1.306,0.4443,87.58,-0.2189,0.0259,0.2448,1059.885,0.185055,-349.950525,-349.943016,-349.942071,-349.981843,31.352,-2087.2838142091,-2101.2371043331,-2113.091376852,-1944.5663047941 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-gdb_72225,CC12CC3CCC1(C)C23,2.39566,1.85939,1.30017,0.2013,88.99,-0.2404,0.0893,0.3298,1090.688,0.20718,-351.153027,-351.144608,-351.143664,-351.185199,34.391,-2214.0130218131,-2229.1723842351,-2242.213276273,-2058.4604433121 -gdb_72226,CC12CC3CCC1(O)C23,2.49124,1.8719,1.32156,1.3399,81.67,-0.2319,0.076,0.3079,1039.5385,0.183484,-387.077169,-387.06903,-387.068086,-387.109044,33.297,-2030.0782112421,-2043.6355431871,-2055.490443215,-1887.4542006681 -gdb_72227,CC12CC3COC1(C)C23,2.43806,1.95244,1.34011,1.4499,82.09,-0.2186,0.0913,0.3099,1036.9518,0.182904,-387.074655,-387.066436,-387.065491,-387.106726,32.977,-2028.5006536161,-2042.0077848411,-2053.86205736,-1885.999634806 -gdb_72228,CC12CC3OCC1(C)C23,2.46217,1.89572,1.31476,1.8097,81.65,-0.2335,0.0848,0.3183,1044.1348,0.183176,-387.073239,-387.065046,-387.064102,-387.105303,32.866,-2027.6121008721,-2041.1355473311,-2052.990447359,-1885.106689499 -gdb_72229,CC12CC3OCC1(O)C23,2.56559,1.90607,1.33815,1.2086,74.48,-0.2344,0.0661,0.3005,992.9169,0.15941,-422.995772,-422.987892,-422.986948,-423.027484,31.758,-1842.6676283201,-1854.609752099,-1865.278660117,-1713.056271879 -gdb_72230,CC12CCC3CC1(O)C23,2.46591,1.8847,1.32418,1.3265,81.57,-0.2291,0.0757,0.3048,1036.392,0.183649,-387.078747,-387.070675,-387.069731,-387.110543,33.17,-2031.0684204441,-2044.6677954921,-2056.52269552,-1888.3948366591 -gdb_72231,CC12CCC3OC1(C)C23,2.40508,1.94903,1.34254,1.583,81.73,-0.2158,0.0891,0.3049,1040.0022,0.182843,-387.075646,-387.067392,-387.066448,-387.107751,33.101,-2029.1225150351,-2042.6076834451,-2054.462583473,-1886.6428315311 -gdb_72232,CC12CCN3CC1(O)C23,2.51496,1.92808,1.34529,0.316,77.89,-0.2147,0.0684,0.2831,1006.7657,0.172042,-403.109031,-403.101119,-403.100175,-403.140721,32.23,-1901.4677316561,-1914.278327891,-1925.540231914,-1765.105005884 -gdb_72233,CC12CN3CCC1(O)C23,2.54354,1.91333,1.34221,1.0727,78.01,-0.2122,0.0696,0.2818,1009.968,0.171936,-403.107506,-403.099537,-403.098592,-403.139269,32.329,-1900.510780431,-1913.2856086531,-1924.546885167,-1764.1938628161 -gdb_72234,CC12COC3CC1(O)C23,2.53454,1.9244,1.34082,1.7756,74.41,-0.2362,0.0696,0.3058,989.3673,0.159554,-422.998438,-422.990578,-422.989634,-423.030151,31.672,-1844.3405673141,-1856.2952412731,-1866.964149291,-1714.729838382 -gdb_72235,CC12OC3CCC1(O)C23,2.47916,1.96166,1.36042,0.725,74.29,-0.2125,0.0665,0.279,991.5529,0.159333,-422.997954,-422.99003,-422.989086,-423.029725,31.888,-1844.0368529581,-1855.9513663411,-1866.620274359,-1714.4625195481 -gdb_72236,CC12OC3COC1(C)C23,2.42809,2.05612,1.37707,2.0163,75.01,-0.2099,0.0819,0.2918,989.7336,0.158538,-422.992042,-422.984029,-422.983085,-423.024001,31.623,-1840.3270197501,-1852.1856848321,-1862.85459285,-1710.8706580321 -gdb_72237,CC12OCC3CC1(O)C23,2.4893,1.98308,1.35747,0.4396,74.45,-0.2165,0.0726,0.2891,985.5743,0.159378,-422.999164,-422.991256,-422.990312,-423.030908,31.784,-1844.7961388481,-1856.7206923751,-1867.389600393,-1715.204862695 -gdb_72238,OC12CC3CCC1(O)C23,2.55505,1.90329,1.33981,1.7594,73.95,-0.2197,0.0597,0.2794,987.0147,0.160362,-423.001301,-422.993666,-422.992722,-423.03269,31.664,-1846.1371255811,-1858.2329890651,-1868.901897083,-1716.3230837331 -gdb_72239,OC12CC3OCC1(O)C23,2.63289,1.94056,1.35845,2.2863,66.94,-0.2293,0.051,0.2802,940.0218,0.136198,-458.918906,-458.9115,-458.910555,-458.95016,30.193,-1658.1002886771,-1668.562118725,-1678.044407224,-1541.316471214 -gdb_72240,OC12CN3CCC1(O)C23,2.61944,1.94247,1.3699,2.5127,70.4,-0.2183,0.0548,0.2731,955.239,0.148564,-439.031734,-439.024228,-439.023284,-439.063007,30.878,-1716.629935634,-1727.917567526,-1737.993479539,-1593.120476709 -gdb_72241,CC12C3CCC1CC23O,2.34609,1.68065,1.45762,1.0851,81.7,-0.2351,0.0816,0.3167,1044.6389,0.183495,-387.080414,-387.072098,-387.071154,-387.112622,33.34,-2032.1144779471,-2045.5607407991,-2057.415640827,-1889.6994278701 -gdb_72242,CC12C3CCN1CC23O,2.39578,1.73691,1.49815,2.0854,78.2,-0.2133,0.0755,0.2889,1008.7664,0.17188,-403.112956,-403.104849,-403.103905,-403.144964,32.431,-1903.930704481,-1916.6189364611,-1927.880840484,-1767.7675265711 -gdb_72243,CC12C3COC1CC23O,2.4194,1.71561,1.47057,1.4253,74.65,-0.2349,0.0771,0.312,998.2635,0.15949,-422.999684,-422.991634,-422.99069,-423.031721,31.777,-1845.1224435281,-1856.957890777,-1867.626798795,-1715.715027512 -gdb_72244,CC12C3OCC1CC23O,2.38413,1.73908,1.48326,0.6252,74.53,-0.217,0.0794,0.2964,996.514,0.159462,-422.997332,-422.989282,-422.988338,-423.029369,31.765,-1843.64654236,-1855.481989609,-1866.150897627,-1714.239126344 -gdb_72245,CC12CC3CCC1C23C,2.3075,1.66359,1.43551,0.2933,89.23,-0.2334,0.0862,0.3196,1095.7289,0.20713,-351.156787,-351.148211,-351.147267,-351.189208,34.457,-2216.3724556531,-2231.4332991621,-2244.4741912,-2060.9761268931 -gdb_72246,CC12CC3CCC1C23O,2.37882,1.6667,1.45657,1.2101,81.78,-0.2331,0.0745,0.3077,1047.8237,0.183594,-387.077592,-387.069338,-387.068394,-387.109682,33.292,-2030.343647549,-2043.8288159591,-2055.683715987,-1887.8545514101 -gdb_72247,CC12CC3COC1C23C,2.34448,1.72109,1.46017,1.7046,82.11,-0.2183,0.089,0.3073,1047.5744,0.183003,-387.074089,-387.065731,-387.064787,-387.106412,32.959,-2028.1454835221,-2041.5653909961,-2053.420291024,-1885.80259698 -gdb_72248,CC12CC3COC1C23O,2.41518,1.72594,1.48216,0.8538,74.75,-0.2172,0.0698,0.287,999.5866,0.159396,-422.994257,-422.986217,-422.985272,-423.026247,31.816,-1841.7169521851,-1853.5586745241,-1864.2269550331,-1712.2800432461 -gdb_72249,CC12CC3OCC1C23C,2.37765,1.6975,1.44754,1.7819,82.03,-0.2311,0.0873,0.3184,1049.4655,0.183122,-387.076702,-387.068368,-387.067424,-387.10899,32.926,-2029.7851645391,-2043.2201322291,-2055.075032257,-1887.4203151821 -gdb_72250,CC12CC3OCC1C23O,2.45612,1.70044,1.46833,1.2486,74.58,-0.225,0.0725,0.2974,1001.5786,0.159605,-422.996708,-422.988736,-422.987792,-423.028602,31.722,-1843.2549767441,-1855.1393696951,-1865.8082777131,-1713.757826941 -gdb_72251,CC12NC3COC1C23O,2.38059,1.78033,1.4947,1.73,71.53,-0.2138,0.0668,0.2806,977.5928,0.147873,-439.02623,-439.01831,-439.017366,-439.058151,31.179,-1713.176126098,-1724.203969264,-1734.279881277,-1590.073293005 -gdb_72252,CC12OC3CCC1C23C,2.3127,1.75747,1.46339,1.6824,81.92,-0.2155,0.0891,0.3046,1048.4087,0.182881,-387.078366,-387.069962,-387.069018,-387.110762,33.117,-2030.8293395151,-2044.220381575,-2056.075281603,-1888.53226113 -gdb_72253,CC12OC3CCC1C23O,2.37084,1.76505,1.48385,2.2837,74.67,-0.2202,0.07,0.2901,1000.853,0.159327,-422.998218,-422.990164,-422.98922,-423.030235,31.931,-1844.2025153341,-1856.0354525471,-1866.704360565,-1714.782549138 -gdb_72254,CC12OC3COC1C23C,2.34388,1.8097,1.4883,2.2749,74.95,-0.2102,0.0818,0.292,1003.1582,0.158629,-422.990595,-422.982428,-422.981483,-423.022868,31.597,-1839.419014227,-1851.181042923,-1861.849323432,-1710.1596903351 -gdb_72255,CC12OC3COC1C23O,2.39964,1.81819,1.50956,1.9077,67.82,-0.2141,0.0629,0.277,955.9021,0.135045,-458.909921,-458.902108,-458.901164,-458.941801,30.411,-1652.4621203121,-1662.668554197,-1672.151470205,-1536.071123483 -gdb_72256,OC12CC3CCC1C23O,2.38829,1.6951,1.47502,2.4121,74.29,-0.2294,0.0707,0.3001,998.678,0.159903,-422.998371,-422.990383,-422.989438,-423.030208,32.186,-1844.2985242111,-1856.1728770181,-1866.841157527,-1714.7656063951 -gdb_72257,OC12CC3COC1C23O,2.42528,1.75515,1.50147,1.1765,67.22,-0.2162,0.0667,0.2829,950.6683,0.135728,-458.914815,-458.907052,-458.906108,-458.946539,30.68,-1655.5331493581,-1665.770958693,-1675.253874701,-1539.044261125 -gdb_72258,OC12CC3OCC1C23O,2.47107,1.72918,1.48835,1.8368,67.27,-0.2276,0.0677,0.2953,952.1847,0.135839,-458.91701,-458.909305,-458.908361,-458.948641,30.631,-1656.9105316131,-1667.18473647,-1676.667652478,-1540.363285043 -gdb_72259,CC12CC3CCC1CC23,2.60098,1.78093,1.57349,0.0519,87.91,-0.2543,0.0849,0.3393,1012.3551,0.209172,-351.149864,-351.142429,-351.141485,-351.180934,32.065,-2212.028210846,-2227.8050421241,-2240.845934162,-2055.784117427 -gdb_72260,CC12CC3CCC1OC23,2.69935,1.81081,1.59465,1.5779,80.44,-0.2302,0.0829,0.3131,971.3328,0.185178,-387.075998,-387.068755,-387.06781,-387.107016,30.597,-2029.3433982031,-2043.4629782121,-2055.317250731,-1886.1816124161 -gdb_72261,CC12CC3COC1CC23,2.68897,1.82979,1.6221,1.3749,81.01,-0.2337,0.0866,0.3203,961.8456,0.18498,-387.068652,-387.061425,-387.060481,-387.099626,30.646,-2024.733717089,-2038.8633372421,-2050.71823727,-1881.5443209061 -gdb_72262,CC12CC3COC1CN23,2.7988,1.8672,1.65901,0.3472,77.26,-0.214,0.09,0.3041,930.1063,0.173329,-403.104062,-403.096988,-403.096044,-403.134908,29.836,-1898.3496394351,-1911.6860882121,-1922.947992235,-1761.4572960671 -gdb_72263,CC12CC3OCC1CC23,2.71631,1.81602,1.60366,1.4785,80.97,-0.2354,0.0858,0.3213,963.4706,0.184956,-387.068752,-387.061543,-387.060599,-387.0997,30.629,-2024.7964679891,-2038.937383304,-2050.792283332,-1881.590756572 -gdb_72264,CC12CC3OCC1OC23,2.81015,1.8471,1.61487,2.3418,73.66,-0.226,0.0711,0.2971,925.9623,0.160902,-422.989383,-422.982384,-422.98144,-423.020257,29.104,-1838.658473319,-1851.1534325271,-1861.8223405451,-1708.521264336 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-gdb_72509,OC12COC(C=C1)C2=O,2.37012,1.94097,1.73783,1.7121,65.11,-0.2404,-0.0251,0.2153,864.5379,0.112855,-457.760985,-457.75385,-457.752906,-457.792162,28.161,-1559.3460598021,-1568.200839301,-1576.497763299,-1455.884885918 -gdb_72510,CC12CCC(C=C1)C=C2,2.68652,1.68407,1.6775,0.3212,85.8,-0.2264,0.0119,0.2383,980.8726,0.185241,-349.975959,-349.968548,-349.967604,-350.006934,31.835,-2103.243878115,-2117.2586641211,-2129.113564149,-1960.3111331131 -gdb_72511,CC12COC(C=C1)C=C2,2.76534,1.74506,1.71791,1.3843,78.66,-0.2274,-0.006,0.2214,931.0592,0.160704,-385.890369,-385.883128,-385.882184,-385.921243,30.589,-1913.2021499561,-1925.545879495,-1936.214787513,-1783.320964645 -gdb_72512,CC12OCC(C=C1)C=C2,2.76171,1.77482,1.74699,1.1708,79.06,-0.2262,-0.0034,0.2227,925.1715,0.160598,-385.894397,-385.887178,-385.886234,-385.925222,30.633,-1915.7297562081,-1928.087290945,-1938.756198963,-1785.817822956 -gdb_72513,OC12CCC(C=C1)C=C2,2.71814,1.71096,1.70572,1.2076,78.23,-0.232,0.005,0.2371,930.5968,0.161523,-385.901355,-385.894219,-385.893275,-385.93209,30.724,-1920.0959638301,-1932.505581814,-1943.174489832,-1790.1275547681 -gdb_72514,OC12COC(C=C1)C=C2,2.79725,1.7745,1.74838,2.2454,71.27,-0.2326,-0.0123,0.2204,881.3908,0.136878,-421.814082,-421.807077,-421.806132,-421.844762,29.538,-1728.998138024,-1739.71222669,-1749.194515189,-1612.110154067 -gdb_72515,CC12CCC(CC1)C2=O,2.16287,1.77291,1.6005,2.7451,80.64,-0.2267,-0.0056,0.2212,1016.229,0.184784,-387.137191,-387.129024,-387.12808,-387.169592,32.241,-2067.74255644,-2081.2823181331,-2093.137218161,-1925.4486156001 -gdb_72516,CC12CCC(CO1)C2=O,2.19211,1.8618,1.64356,2.3667,74.21,-0.2258,-0.0199,0.206,966.7316,0.160309,-423.055548,-423.047589,-423.046645,-423.087765,30.945,-1880.1776063041,-1892.0701568721,-1902.7390648901,-1750.8831419081 -gdb_72517,CC12CCC(OC1)C2=O,2.22048,1.8166,1.62478,2.5094,73.94,-0.227,-0.0213,0.2058,970.9612,0.160431,-423.052103,-423.044138,-423.043194,-423.084329,30.877,-1878.0158377991,-1889.904623313,-1900.5735313311,-1748.7270209841 -gdb_72518,CC12CNC(CO1)C2=O,2.21732,1.89087,1.65859,1.5313,70.99,-0.2153,-0.0224,0.1929,941.8274,0.148983,-439.090195,-439.082346,-439.081402,-439.122295,30.347,-1753.314739283,-1764.387135588,-1774.463047601,-1630.324230301 -gdb_72519,CC12COC(CN1)C2=O,2.24212,1.86512,1.6522,2.6359,70.82,-0.228,-0.0261,0.2018,943.6648,0.148776,-439.08773,-439.079864,-439.078919,-439.11982,30.409,-1751.7679295981,-1762.82965825,-1772.904942754,-1628.771145526 -gdb_72520,CC12COC(CO1)C2=O,2.24795,1.90615,1.66862,1.3528,67.49,-0.2307,-0.0327,0.198,922.8091,0.135989,-458.967761,-458.960018,-458.959074,-458.999799,29.566,-1688.7572408721,-1699.0076003871,-1708.490516395,-1572.465390465 -gdb_72521,CC12COC(OC1)C2=O,2.2772,1.86659,1.65582,2.7278,66.81,-0.2351,-0.0298,0.2053,925.3862,0.136646,-458.974732,-458.967069,-458.966125,-459.006735,29.183,-1693.1316061111,-1703.432166346,-1712.915082354,-1576.817792889 -gdb_72522,CC12OCC(CO1)C2=O,2.22742,1.95329,1.69718,2.2238,67.39,-0.2339,-0.0274,0.2065,916.8795,0.136263,-458.980995,-458.97332,-458.972376,-459.013018,29.359,-1697.0616949781,-1707.3547251051,-1716.837641113,-1580.7604319361 -gdb_72523,OC12CCC(CC1)C2=O,2.22113,1.79889,1.64441,2.5865,73.28,-0.2419,-0.0182,0.2238,962.7255,0.161478,-423.063175,-423.055475,-423.054531,-423.095011,30.796,-1884.9636174471,-1897.018692846,-1907.687600864,-1755.4300721221 -gdb_72524,OC12CCC(NC1)C2=O,2.25112,1.82515,1.66027,1.5264,70.2,-0.2218,-0.0233,0.1986,937.5007,0.150011,-439.097924,-439.09029,-439.089346,-439.129736,30.259,-1758.164756344,-1769.372067084,-1779.447979097,-1634.9935247701 -gdb_72525,OC12CCC(OC1)C2=O,2.28215,1.84004,1.66859,1.7625,66.71,-0.2401,-0.0341,0.206,918.5558,0.136995,-458.975854,-458.968304,-458.96736,-459.007611,29.517,-1693.8356712091,-1704.207139961,-1713.690055969,-1577.3674907731 -gdb_72526,OC12COC(OC1)C2=O,2.34269,1.88928,1.70104,0.9699,59.75,-0.2483,-0.0427,0.2056,873.5215,0.113222,-494.896439,-494.889212,-494.888267,-494.927921,27.809,-1507.6688111251,-1516.465232287,-1524.761528776,-1404.1430038141 -gdb_72527,CC12CCC(CC1)C=C2,2.5373,1.61877,1.59887,0.1729,88.44,-0.2363,0.028,0.2644,1038.8779,0.20945,-351.189924,-351.182089,-351.181144,-351.221458,33.065,-2237.1662213861,-2252.6920490641,-2265.732313593,-2081.213292143 -gdb_72528,CC12CCC(CO1)C=C2,2.61401,1.6903,1.67419,1.3796,81.83,-0.2324,0.0169,0.2493,982.0426,0.184983,-387.111954,-387.104319,-387.103375,-387.143345,31.76,-2051.9061118071,-2065.7797082881,-2077.634608316,-1908.9783868771 -gdb_72529,CC12CCC(OC1)C=C2,2.61739,1.66532,1.65017,1.5145,81.52,-0.2334,0.0151,0.2485,987.0289,0.185156,-387.108646,-387.101026,-387.100081,-387.140023,31.676,-2049.8303120351,-2063.7133211511,-2075.56759367,-1906.893801979 -gdb_72530,CC12COC(CO1)C=C2,2.69548,1.73346,1.72758,1.1692,74.93,-0.2425,0.0024,0.2449,932.2647,0.160718,-423.027873,-423.020474,-423.01953,-423.059068,30.351,-1862.8112947291,-1875.055250337,-1885.724158355,-1732.8755161351 -gdb_72531,CC12COC(OC1)C=C2,2.71107,1.7097,1.70619,2.2834,74.26,-0.2383,0.0059,0.2442,935.8837,0.161064,-423.032274,-423.024905,-423.023961,-423.06349,30.144,-1865.572961838,-1877.835742716,-1888.504650734,-1735.650360933 -gdb_72532,CC12OCC(CO1)C=C2,2.70597,1.76082,1.75701,1.9252,74.87,-0.2361,0.0088,0.2449,926.0118,0.160785,-423.03818,-423.030829,-423.029885,-423.069351,30.255,-1869.2790299921,-1881.5531060321,-1892.22201405,-1739.3281911821 -gdb_72533,OC12CCC(CC1)C=C2,2.56673,1.64571,1.6221,1.412,80.96,-0.2412,0.0221,0.2633,988.1151,0.1858,-387.116528,-387.108955,-387.108011,-387.147842,31.947,-2054.7763379731,-2068.6888400121,-2080.54374004,-1911.80029485 -gdb_72534,OC12CCC(OC1)C=C2,2.64566,1.69336,1.67578,1.1532,74.2,-0.2398,0.0077,0.2475,936.8849,0.161432,-423.033682,-423.026346,-423.025402,-423.064801,30.557,-1866.4564945101,-1878.739983185,-1889.408891203,-1736.4730252321 -gdb_72535,OC12COC(OC1)C=C2,2.73973,1.7399,1.73356,2.3949,67.1,-0.2436,-0.0015,0.242,886.4955,0.137323,-458.955281,-458.948179,-458.947235,-458.986255,29.047,-1680.9259285521,-1691.578521336,-1701.061437344,-1563.9664085691 -gdb_72536,CC12CCC(CC1)CC2,2.40044,1.54188,1.54169,0.1092,90.29,-0.2749,0.0668,0.3417,1097.7463,0.233271,-352.399813,-352.391446,-352.390502,-352.432686,34.444,-2368.530837973,-2385.4999363511,-2399.726820399,-2200.047181509 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-gdb_72557,CC12CCC(C1)OC2=O,2.36487,1.93052,1.48063,4.2728,73.68,-0.2569,0.019,0.2758,971.3653,0.161608,-423.093163,-423.085676,-423.084731,-423.124714,30.097,-1903.7813573391,-1915.9700921551,-1926.638372664,-1774.0689719491 -gdb_72558,CC12CCC(CC1=O)C2,2.31337,1.83983,1.42895,2.8713,80.99,-0.2298,-0.007,0.2228,1024.8396,0.184564,-387.145034,-387.137094,-387.13615,-387.177051,32.146,-2072.6641095271,-2086.3463157631,-2098.201215791,-1930.1292052311 -gdb_72559,CC12CCC(CC1=O)O2,2.33777,1.909,1.47543,2.3908,73.86,-0.2305,-0.0165,0.2141,978.5193,0.160312,-423.070309,-423.06253,-423.061585,-423.10232,30.841,-1889.4402666531,-1901.4457688411,-1912.11404935,-1760.0165354031 -gdb_72560,CC12CCC(OC1=N)O2,2.38856,1.99876,1.51703,2.3747,71.34,-0.2616,0.0258,0.2874,944.9102,0.149554,-439.120606,-439.113183,-439.112239,-439.152158,29.635,-1772.3979154821,-1783.737630621,-1793.813542634,-1649.063531568 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-gdb_72893,OC12COC1C1(CC1)C2,3.03707,1.43074,1.1767,2.4186,75.53,-0.2381,0.0564,0.2945,1095.024,0.158645,-422.97132,-422.963203,-422.962259,-423.004005,31.943,-1827.323778252,-1839.117182398,-1849.786090416,-1698.322988068 -gdb_72894,OC12COC1C1(CN1)C2,3.11788,1.44876,1.19296,2.3462,72.01,-0.242,0.0486,0.2906,1062.771,0.147531,-439.012849,-439.004931,-439.003986,-439.045387,30.962,-1704.7794281691,-1715.808526353,-1725.883810857,-1582.063768129 -gdb_72895,OC12COC1C1(CO1)C2,3.11612,1.43708,1.18069,3.4469,68.39,-0.2427,0.0423,0.285,1055.341,0.134571,-458.891851,-458.883974,-458.88303,-458.924446,30.323,-1641.1230326821,-1651.2893059911,-1660.772221999,-1525.180704788 -gdb_72896,CC12CC3CC3C1CO2,2.75551,1.7491,1.40881,1.6759,80.33,-0.2421,0.0794,0.3214,1014.589,0.184373,-387.079753,-387.072126,-387.071181,-387.111292,31.556,-2031.699694498,-2045.5783110511,-2057.43258357,-1888.8648409001 -gdb_72897,CC12CC3CN3C1CO2,2.81524,1.79859,1.43859,0.8884,76.91,-0.227,0.0813,0.3083,981.8159,0.172597,-403.115857,-403.10837,-403.107426,-403.147274,30.679,-1905.75110809,-1918.82839565,-1930.090299673,-1769.217072361 -gdb_72898,CC12CC3NC3C1CO2,2.77952,1.75061,1.41221,3.005,77.31,-0.233,0.0698,0.3028,997.1396,0.172787,-403.121108,-403.113543,-403.112599,-403.152769,30.799,-1909.046157849,-1922.0744997071,-1933.33640373,-1772.665234316 -gdb_72899,CC12CC3OC3C1CO2,2.79654,1.77969,1.43156,2.8032,73.46,-0.2403,0.0825,0.3228,972.3107,0.159986,-423.006196,-422.998718,-422.997773,-423.037815,30.03,-1849.2087821361,-1861.403164533,-1872.071445042,-1719.5390673581 -gdb_72900,CC12CCC1C1CC1C2,2.57205,1.71474,1.36132,0.2148,87.39,-0.2559,0.082,0.3379,1070.9289,0.208267,-351.150277,-351.142403,-351.141459,-351.181983,33.154,-2212.2873720631,-2227.7887268901,-2240.829618928,-2056.4423743681 -gdb_72901,CC12CCC1C1CC1O2,2.61144,1.80541,1.41646,1.2684,80.44,-0.2265,0.0781,0.3046,1015.722,0.183648,-387.075105,-387.067362,-387.066418,-387.106855,31.999,-2028.7830326661,-2042.5888581751,-2054.443758203,-1886.0805834671 -gdb_72902,CC12CCC1C1CN1C2,2.60905,1.74084,1.38208,1.5451,83.78,-0.2221,0.0804,0.3025,1043.1148,0.196605,-367.185995,-367.178241,-367.177297,-367.217654,32.236,-2086.0965671811,-2100.7840428351,-2113.231938868,-1936.5994505301 -gdb_72903,CC12CCC1C1OC1C2,2.62136,1.79175,1.41042,1.7176,80.5,-0.2534,0.0881,0.3415,1013.2206,0.184107,-387.081218,-387.073563,-387.072619,-387.112821,31.547,-2032.618995183,-2046.4800414841,-2058.334941512,-1889.8243021611 -gdb_72904,CC12CCC1N1CC1C2,2.62226,1.76531,1.39045,1.4968,83.9,-0.2191,0.083,0.3022,1037.393,0.196455,-367.187281,-367.179543,-367.178599,-367.218868,32.302,-2086.903543755,-2101.6010595531,-2114.048955586,-1937.3612464561 -gdb_72905,CC12CN3CC3C1CO2,2.80022,1.77739,1.43192,1.6346,76.8,-0.2261,0.0768,0.3029,986.3143,0.172775,-403.11491,-403.107423,-403.106479,-403.146352,30.598,-1905.156857067,-1918.234144627,-1929.49604865,-1768.638509063 -gdb_72906,CC12COC1C1CC1C2,2.63989,1.75194,1.38168,1.8697,80.24,-0.2422,0.0746,0.3168,1027.4116,0.184318,-387.074568,-387.066824,-387.06588,-387.106539,31.473,-2028.446060333,-2042.251258333,-2054.106158361,-1885.882290623 -gdb_72907,CC12COC1C1CC1O2,2.69348,1.84799,1.44037,1.3262,73.56,-0.2372,0.0647,0.3019,971.0993,0.159747,-422.99812,-422.990554,-422.98961,-423.030003,30.274,-1844.141019452,-1856.280181057,-1866.949089075,-1714.6369670501 -gdb_72908,CC12COC1C1CN1C2,2.67855,1.77605,1.40104,1.4492,76.76,-0.2288,0.0606,0.2894,1001.0837,0.172557,-403.108887,-403.101233,-403.100289,-403.14098,30.574,-1901.37737036,-1914.349863917,-1925.61176794,-1765.267530715 -gdb_72909,CC12COC1C1NC1C2,2.67519,1.80379,1.40578,2.7129,77.12,-0.2289,0.0705,0.2994,995.8132,0.173176,-403.115288,-403.107824,-403.10688,-403.146749,30.529,-1905.3940554691,-1918.485775736,-1929.747679759,-1768.887630136 -gdb_72910,CC12COC1C1OC1C2,2.69341,1.83213,1.42388,3.0379,73.25,-0.2401,0.0635,0.3036,971.7903,0.160356,-422.999672,-422.992288,-422.991344,-423.031123,29.754,-1845.11491342,-1857.368281663,-1868.0371896811,-1715.33977713 -gdb_72911,OC12CCC1C1CC1C2,2.61338,1.73738,1.37821,1.144,80.23,-0.252,0.078,0.33,1022.9579,0.18431,-387.076879,-387.069143,-387.068199,-387.108576,32.228,-2029.8962336321,-2043.7064517041,-2055.561351732,-1887.160526456 -gdb_72912,OC12CCC1C1CN1C2,2.65395,1.76093,1.39799,1.9818,76.64,-0.2239,0.0708,0.2947,996.2314,0.172596,-403.111747,-403.104104,-403.10316,-403.143468,31.328,-1903.1720461,-1916.151442256,-1927.413346279,-1766.8287731071 -gdb_72913,OC12CCC1C1NC1C2,2.64705,1.78555,1.40886,1.2781,77.2,-0.2363,0.0736,0.3099,990.4654,0.173089,-403.122138,-403.11458,-403.113636,-403.153673,31.32,-1909.6924921191,-1922.7252265401,-1933.987130563,-1773.2325024521 -gdb_72914,OC12CCC1C1OC1C2,2.66285,1.81492,1.42805,1.1706,73.38,-0.2542,0.0753,0.3295,965.8743,0.160252,-423.007373,-422.999892,-422.998948,-423.038903,30.558,-1849.947360229,-1862.1398600991,-1872.808768117,-1720.2217971501 -gdb_72915,OC12CCC1N1CC1C2,2.66407,1.79002,1.40771,2.5769,76.78,-0.2225,0.0723,0.2948,989.6799,0.1726,-403.112944,-403.105391,-403.104447,-403.14444,31.307,-1903.9231743731,-1916.9590463391,-1928.220950362,-1767.438711855 -gdb_72916,OC12COC1C1CC1C2,2.70628,1.76344,1.38502,2.5851,73.16,-0.2464,0.0635,0.3098,982.6443,0.16057,-423.000116,-422.99262,-422.991676,-423.031931,30.378,-1845.393527416,-1857.576614651,-1868.245522669,-1715.846804402 -gdb_72917,OC12COC1C1CN1C2,2.75849,1.782,1.40441,1.0255,69.85,-0.235,0.0537,0.2887,956.8932,0.148827,-439.034346,-439.026975,-439.026031,-439.066233,29.433,-1718.2689891421,-1729.641334749,-1739.717246762,-1595.1448207431 -gdb_72918,OC12COC1C1NC1C2,2.70876,1.83185,1.42344,2.8683,70.05,-0.2344,0.0604,0.2947,948.4765,0.149171,-439.039782,-439.032453,-439.031509,-439.071225,29.597,-1721.6801280661,-1733.078829051,-1743.154741064,-1598.2773456711 -gdb_72919,OC12COC1C1OC1C2,2.72638,1.86089,1.44211,3.008,66.25,-0.2465,0.0538,0.3004,924.6663,0.136349,-458.923751,-458.916507,-458.915562,-458.955175,28.815,-1661.1405697821,-1671.704056288,-1681.186344787,-1544.463428849 -gdb_72920,CC12CCC1C1CC2C1,2.44685,1.92172,1.49995,0.1024,87.92,-0.2658,0.0904,0.3562,1016.3194,0.209087,-351.138397,-351.131006,-351.130061,-351.169475,32.045,-2204.832565143,-2220.6370068171,-2233.677271346,-2048.593491796 -gdb_72921,CC12CCC1C1CC2O1,2.49087,1.9611,1.51903,1.6002,80.35,-0.2416,0.0859,0.3274,975.386,0.18478,-387.058772,-387.051496,-387.050551,-387.089848,30.829,-2018.533928169,-2032.6328003811,-2044.4870729,-1875.4085379041 -gdb_72922,CC12COC1C1CC2C1,2.49215,1.99578,1.52327,1.8267,80.58,-0.2426,0.0802,0.3228,969.279,0.185166,-387.062473,-387.055272,-387.054328,-387.093525,30.391,-2020.8563389781,-2035.002274365,-2046.857174393,-1877.715888497 -gdb_72923,CC12COC1C1CC2O1,2.53418,2.04002,1.54167,1.2744,73.07,-0.243,0.0682,0.3112,929.0106,0.160935,-422.980656,-422.973606,-422.972662,-423.011651,29.136,-1833.1822022761,-1845.6451585251,-1856.314066543,-1703.120921882 -gdb_72924,CC12OCC1C1CC2C1,2.59054,1.94384,1.54572,1.6776,80.69,-0.2407,0.0886,0.3293,965.3876,0.185059,-387.066657,-387.059456,-387.058511,-387.097677,30.495,-2023.4818366341,-2037.627772021,-2049.48204454,-1880.321305865 -gdb_72925,CC12OCC1C1CC2O1,2.63671,1.97757,1.56308,1.0905,73.16,-0.2407,0.0758,0.3165,926.0964,0.160821,-422.984654,-422.97759,-422.976645,-423.015651,29.243,-1835.690983258,-1848.1451543811,-1858.81343489,-1705.630957882 -gdb_72926,OC12CCC1C1CC2C1,2.50364,1.9534,1.52845,1.2288,80.82,-0.2523,0.0815,0.3338,967.4541,0.185271,-387.066194,-387.058987,-387.058043,-387.097148,31.025,-2023.191299967,-2037.3334703,-2049.188370328,-1879.989353604 -gdb_72927,OC12CCC1C1CC2O1,2.56571,1.98569,1.53901,1.6839,73.07,-0.2363,0.0795,0.3158,928.048,0.161448,-422.987312,-422.980426,-422.979482,-423.018085,29.399,-1837.35890218,-1849.9247699051,-1860.593677923,-1707.158314788 -gdb_72928,OC12COC1C1CC2C1,2.55648,2.02291,1.54199,2.5746,73.41,-0.2456,0.0652,0.3108,922.2398,0.161497,-422.988616,-422.981676,-422.980731,-423.019431,29.282,-1838.177173916,-1850.709156155,-1861.377436664,-1708.002941902 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-gdb_72941,CC12OCC1N1CCC21,2.79711,1.71185,1.48614,0.2488,77.66,-0.2082,0.0595,0.2677,991.3604,0.171882,-403.078811,-403.07113,-403.070185,-403.110826,30.687,-1882.504409676,-1895.45996049,-1906.721237004,-1746.345624329 -gdb_72942,OC12CCC1C1CCC21,2.63123,1.64234,1.42505,1.2588,80.74,-0.2386,0.0738,0.3124,1028.603,0.183681,-387.040639,-387.032837,-387.031893,-387.072496,32.212,-2007.155307472,-2020.92410995,-2032.779009978,-1864.5200017361 -gdb_72943,OC12CCC1C1COC21,2.65999,1.71898,1.47832,0.4362,73.57,-0.2317,0.0691,0.3008,972.3255,0.159733,-422.965173,-422.957518,-422.956574,-422.997433,30.521,-1823.4664804291,-1835.5497937331,-1846.218701751,-1694.1989989201 -gdb_72944,OC12CCC1C1OCC21,2.70057,1.70632,1.45426,1.9316,73.58,-0.2391,0.0586,0.2977,974.3505,0.159855,-422.9651,-422.95754,-422.956596,-422.996964,30.446,-1823.4206722721,-1835.563598931,-1846.232506949,-1693.904697199 -gdb_72945,OC12CCC1N1CCC21,2.69819,1.67902,1.44856,2.5323,77.35,-0.2008,0.0649,0.2657,999.5205,0.17194,-403.076339,-403.068587,-403.067642,-403.108366,31.353,-1880.9532074281,-1893.864205103,-1905.125481617,-1744.801952189 -gdb_72946,OC12COC1C1CCC21,2.66802,1.72992,1.44638,2.3647,73.64,-0.2434,0.0555,0.2989,977.7277,0.159946,-422.964556,-422.957032,-422.956088,-422.996457,30.349,-1823.0793073761,-1835.244824359,-1845.913732377,-1693.586550136 -gdb_72947,OC12COC1C1COC21,2.75238,1.78466,1.51528,1.5893,66.52,-0.2408,0.0467,0.2875,920.2213,0.136158,-458.886714,-458.879441,-458.878497,-458.918205,28.696,-1637.8995189491,-1648.444807694,-1657.927723702,-1521.264421119 -gdb_72948,OC12COC1C1OCC21,2.78483,1.74602,1.46273,3.2921,66.69,-0.2401,0.0361,0.2762,933.8017,0.135939,-458.880379,-458.873034,-458.87209,-458.912818,28.606,-1633.9242494341,-1644.4243575311,-1653.9072735391,-1517.8840301361 -gdb_72949,CC1(C#C)C2CCC12O,2.6211,1.5046,1.20614,0.9769,82.67,-0.2269,0.0411,0.268,1100.6393,0.157084,-385.82794,-385.818929,-385.817984,-385.860825,35.398,-1874.0273905951,-1885.2604292041,-1895.928709713,-1745.4081258831 -gdb_72950,CC1(C#C)C2OCC12O,2.6508,1.50752,1.20838,1.3737,75.43,-0.2266,0.0362,0.2628,1066.2515,0.132721,-421.737121,-421.728189,-421.727245,-421.77009,34.116,-1680.7044178751,-1690.2092966981,-1699.692212706,-1565.252802019 -gdb_72951,CC1(C#N)C2CCC12O,2.60499,1.52254,1.21611,3.5409,76.97,-0.2479,0.0232,0.2711,1074.374,0.146724,-401.935116,-401.926374,-401.92543,-401.967972,33.4,-1792.677123835,-1803.1897821121,-1813.265694125,-1670.417035329 -gdb_72952,CC1(C#N)C2NCC12N,2.58395,1.52989,1.20176,3.426,77.2,-0.233,0.0283,0.2613,1076.2235,0.14795,-398.088068,-398.079093,-398.078148,-398.121288,33.713,-1727.780770564,-1738.146591735,-1748.221876239,-1605.388905168 -gdb_72953,CC1(C#N)C2NCC12O,2.63196,1.53741,1.22065,3.2271,73.47,-0.2307,0.0192,0.2499,1050.7727,0.135261,-417.967518,-417.958836,-417.957891,-418.000381,32.814,-1664.405499109,-1674.0666276731,-1683.548916172,-1548.527177133 -gdb_72954,CC1(C#N)C2OCC12N,2.64122,1.51861,1.20499,4.5869,73.62,-0.2425,0.0238,0.2663,1059.4851,0.13527,-417.968187,-417.959487,-417.958543,-418.001046,32.851,-1664.82530263,-1674.4751360321,-1683.95805204,-1548.944470618 -gdb_72955,CC1(C#N)C2OCC12O,2.65281,1.52377,1.21954,4.1371,69.91,-0.2526,0.0167,0.2692,1038.4558,0.122544,-437.844706,-437.836157,-437.835213,-437.87749,31.933,-1599.610802296,-1608.4668368131,-1617.356756816,-1490.420471242 -gdb_72956,CC12CCC1C2(C)C#C,2.53242,1.46924,1.17744,0.7933,89.94,-0.2355,0.0546,0.2901,1157.6495,0.180498,-349.901792,-349.892327,-349.891383,-349.935132,36.882,-2056.703418112,-2069.4293006321,-2081.28420066,-1915.2547318951 -gdb_72957,CC12CCC1C2(C)C#N,2.52762,1.48814,1.18862,4.2367,84.16,-0.2696,0.0368,0.3064,1128.8704,0.17038,-366.010936,-366.001836,-366.000892,-366.04414,34.683,-1976.5880890641,-1988.6538321161,-1999.915736139,-1841.4314355901 -gdb_72958,CC12CCC1C2(N)C#N,2.56893,1.50169,1.20425,5.2586,80.22,-0.2502,0.0311,0.2813,1100.5311,0.158983,-382.05251,-382.043337,-382.042392,-382.086044,34.625,-1854.071976886,-1865.2027315281,-1875.871012037,-1725.4997753491 -gdb_72959,CC12CCC1C2(O)C#C,2.62454,1.48685,1.19662,1.0937,82.91,-0.2374,0.034,0.2713,1110.6071,0.156926,-385.82787,-385.818733,-385.817789,-385.860891,35.558,-1873.9834649651,-1885.1374374401,-1895.806345458,-1745.4495414771 -gdb_72960,CC12CCC1C2(O)C#N,2.62166,1.50367,1.20665,3.6846,77.24,-0.2706,0.0149,0.2855,1082.783,0.146691,-401.934833,-401.926063,-401.925118,-401.967691,33.418,-1792.4995387881,-1802.9946268131,-1813.069911317,-1670.2407053001 -gdb_72961,CC12CCN1C2(C)C#C,2.59595,1.51827,1.19015,1.9102,86.2,-0.2269,0.0437,0.2706,1126.3437,0.168604,-365.939383,-365.930058,-365.929114,-365.972629,36.115,-1931.687937587,-1943.612491114,-1954.874395137,-1796.557639491 -gdb_72962,CC12CCN1C2(C)C#N,2.59023,1.53759,1.20092,5.0425,80.5,-0.2494,0.0245,0.274,1098.3157,0.158354,-382.047099,-382.038109,-382.037165,-382.080228,34.012,-1850.676525687,-1861.9221144761,-1872.591022494,-1721.850183005 -gdb_72963,CC12CNC1C2(N)C#N,2.60547,1.52767,1.20265,4.366,77.25,-0.228,0.0205,0.2485,1076.6926,0.147978,-398.086675,-398.077788,-398.076844,-398.119732,33.547,-1726.9066505271,-1737.3276924901,-1747.403604503,-1604.412501164 -gdb_72964,CC12CNC1C2(O)C#N,2.64184,1.54834,1.20469,5.6199,73.39,-0.2469,0.014,0.2609,1055.749,0.135604,-417.968208,-417.95976,-417.958816,-418.00083,32.26,-1664.838480319,-1674.6464459891,-1684.129361997,-1548.808928674 -gdb_72965,CC12COC1C2(C)C#C,2.56423,1.50049,1.18647,1.4547,82.64,-0.2271,0.0401,0.2673,1113.2918,0.156455,-385.817783,-385.808533,-385.807588,-385.851075,35.29,-1867.6537816821,-1878.73684564,-1889.405126149,-1739.289913133 -gdb_72966,CC12COC1C2(C)C#N,2.56109,1.51955,1.197,3.5143,76.97,-0.2535,0.0209,0.2744,1085.0342,0.146342,-401.92568,-401.916819,-401.915875,-401.958781,33.08,-1786.7559489111,-1797.193933617,-1807.26984563,-1664.64960011 -gdb_72967,CC12COC1C2(N)C#N,2.61055,1.51616,1.20855,2.5659,73.88,-0.2492,0.0155,0.2647,1062.182,0.135375,-417.969287,-417.960568,-417.959624,-418.002208,32.696,-1665.5155625301,-1675.1534732611,-1684.636389269,-1549.673636076 -gdb_72968,CC12COC1C2(O)C#C,2.65414,1.53695,1.19794,1.9263,75.23,-0.2297,0.0217,0.2514,1065.3997,0.13304,-421.740927,-421.732143,-421.731198,-421.773764,33.711,-1683.0927171291,-1692.690467284,-1702.172755783,-1567.5582700851 -gdb_72969,CC12COC1C2(O)C#N,2.65027,1.55302,1.2094,4.1112,69.71,-0.2588,0.0009,0.2597,1038.0155,0.122674,-437.846632,-437.838148,-437.837204,-437.87937,31.7,-1600.8193846301,-1609.716207232,-1618.606127235,-1491.600188162 -gdb_72970,CC12NCC1C2(N)C#N,2.64026,1.50458,1.22672,5.3202,77.09,-0.2386,0.0275,0.2661,1071.2285,0.148219,-398.090998,-398.082326,-398.081382,-398.123694,33.423,-1729.6193719341,-1740.1753283321,-1750.251240345,-1606.898691822 -gdb_72971,CC12NCC1C2(O)C#N,2.68242,1.51937,1.2304,5.6617,73.46,-0.2453,0.0159,0.2612,1050.7389,0.135634,-417.971003,-417.962596,-417.961651,-418.003554,32.23,-1666.592367974,-1676.4260615131,-1685.908350012,-1550.51826319 -gdb_72972,CC12OCC1C2(C)C#C,2.62173,1.48526,1.2024,1.1116,82.88,-0.2259,0.0432,0.2691,1108.4994,0.156436,-385.822291,-385.813068,-385.812124,-385.855502,35.33,-1870.4825922541,-1881.582598955,-1892.251506973,-1742.067895476 -gdb_72973,CC12OCC1C2(C)C#N,2.61696,1.50381,1.21316,3.281,77.25,-0.2522,0.0248,0.277,1080.2004,0.146285,-401.930317,-401.921467,-401.920523,-401.963375,33.131,-1789.6657081441,-1800.110595449,-1810.186507462,-1667.532376456 -gdb_72974,CC12OCC1C2(N)C#N,2.67651,1.51178,1.23259,4.2827,73.55,-0.2482,0.017,0.2652,1051.2965,0.135351,-417.97285,-417.964241,-417.963297,-418.005577,32.675,-1667.7513770971,-1677.458313818,-1686.941229826,-1551.7877138971 -gdb_72975,CC12OCC1C2(O)C#C,2.72172,1.5033,1.21148,2.545,76.08,-0.2281,0.0237,0.2518,1065.6619,0.132639,-421.742851,-421.73392,-421.732976,-421.775802,34.082,-1684.300044445,-1693.805550777,-1703.288466785,-1568.8371334271 -gdb_72976,CC12OCC1C2(O)C#N,2.71687,1.5214,1.22147,3.2578,70.54,-0.2543,0.0039,0.2582,1037.9874,0.122383,-437.848695,-437.840144,-437.8392,-437.88146,31.939,-1602.1139356971,-1610.968715196,-1619.858635199,-1492.911681972 -gdb_72977,NC1(C#N)C2CCC12O,2.68938,1.51373,1.20756,3.5414,73.82,-0.2641,0.0274,0.2915,1056.7234,0.135707,-417.980037,-417.971314,-417.97037,-418.012903,33.137,-1672.26128428,-1681.896684975,-1691.379600983,-1556.384844831 -gdb_72978,NC1(C#N)C2NCC12O,2.69406,1.55086,1.22779,3.5837,69.95,-0.2325,0.0077,0.2402,1024.7129,0.124209,-434.008932,-434.000298,-433.999354,-434.041801,32.411,-1541.788985491,-1550.591054234,-1559.480974237,-1432.291802536 -gdb_72979,NC1(C#N)C2OCC12O,2.71979,1.54804,1.22028,2.6976,66.38,-0.2394,0.0036,0.243,1011.4084,0.111249,-453.887217,-453.878531,-453.877587,-453.920395,31.692,-1477.682666051,-1485.563551582,-1493.86047558,-1375.11694751 -gdb_72980,NC12CCC1C2(N)C#N,2.65285,1.49739,1.21509,5.8127,77.09,-0.2353,0.0327,0.268,1074.9941,0.147947,-398.095652,-398.086642,-398.085698,-398.128856,34.291,-1732.53979882,-1742.883657176,-1752.959569189,-1610.13789328 -gdb_72981,NC12CCC1C2(O)C#N,2.70184,1.50596,1.2166,4.3825,73.83,-0.2457,0.0209,0.2667,1056.5121,0.135713,-417.978466,-417.969844,-417.968899,-418.011135,33.11,-1671.2754676411,-1680.9742467451,-1690.456535244,-1555.2754089191 -gdb_72982,NC12CNC1C2(N)C#N,2.64287,1.54667,1.21083,3.4799,73.6,-0.2232,0.0165,0.2397,1048.7816,0.137013,-414.12968,-414.120836,-414.119892,-414.162795,33.2,-1605.288503728,-1614.847348325,-1624.330264333,-1489.208123854 -gdb_72983,NC12CNC1C2(O)C#N,2.72535,1.54708,1.2146,6.3684,70.08,-0.2417,0.0187,0.2605,1029.8383,0.124579,-434.01145,-434.003172,-434.002228,-434.043825,32.012,-1543.369053153,-1552.3945151,-1561.284435103,-1433.561880752 -gdb_72984,NC12COC1C2(N)C#N,2.68693,1.51852,1.21592,3.6318,70.48,-0.2413,0.0196,0.2609,1036.8233,0.124364,-434.011851,-434.0033,-434.002356,-434.044527,32.427,-1543.620684262,-1552.474836252,-1561.364756255,-1434.00239207 -gdb_72985,NC12COC1C2(O)C#N,2.73411,1.55224,1.21824,5.0532,66.38,-0.2488,0.0046,0.2534,1012.4205,0.111618,-453.889366,-453.881057,-453.880113,-453.921846,31.466,-1479.031182892,-1487.148639316,-1495.445563314,-1376.027463069 -gdb_72986,OC12CCC1C2(O)C#C,2.71934,1.51648,1.22235,2.0593,75.61,-0.2347,0.0221,0.2568,1055.8641,0.133299,-421.752689,-421.7439,-421.742956,-421.785404,34.254,-1690.473477987,-1700.0680905971,-1709.551006605,-1574.8624748451 -gdb_72987,OC12CCC1C2(O)C#N,2.72424,1.51649,1.21949,3.6151,70.08,-0.2667,0.0124,0.279,1036.5248,0.122752,-437.857077,-437.848467,-437.847523,-437.889905,32.388,-1607.3737161351,-1616.1914726031,-1625.081392606,-1498.2109954771 -gdb_72988,OC12CNC1C2(O)C#C,2.74912,1.55966,1.22041,2.0233,71.56,-0.2272,0.0215,0.2487,1027.9953,0.122315,-437.785195,-437.776753,-437.775808,-437.81764,33.038,-1562.267114197,-1571.190292177,-1580.079584671,-1452.864057592 -gdb_72989,OC12CNC1C2(O)C#N,2.73386,1.57531,1.22936,4.3862,66.11,-0.2463,0.0011,0.2474,1003.0028,0.111712,-453.890052,-453.881809,-453.880865,-453.92256,31.191,-1479.4616540661,-1487.620526084,-1495.917450082,-1376.475504495 -gdb_72990,OC12COC1C2(O)C#C,2.75906,1.56554,1.22463,1.1403,67.94,-0.2372,0.0098,0.2471,1010.1295,0.109392,-457.663045,-457.654601,-457.653657,-457.695566,32.433,-1497.8878283421,-1505.9211985601,-1514.218122558,-1395.270026554 -gdb_72991,OC12COC1C2(O)C#N,2.74315,1.57877,1.23348,2.8036,62.53,-0.2634,-0.0113,0.2521,985.9057,0.098706,-473.766819,-473.758528,-473.757583,-473.79947,30.655,-1414.4027759641,-1421.6429748061,-1429.34627529,-1318.243924313 -gdb_72992,CC1(C=O)C2CCC12O,2.66255,1.41156,1.14243,2.9613,77.04,-0.2433,-0.0159,0.2274,1127.1025,0.157322,-423.007327,-422.998276,-422.997332,-423.040715,34.267,-1849.918494815,-1861.125805555,-1871.794713573,-1721.358843458 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-gdb_72997,CC12COC1C2(C)C=O,2.3761,1.59664,1.25944,2.2121,77.15,-0.2414,-0.0267,0.2148,1077.3141,0.156896,-422.998805,-422.989763,-422.988818,-423.032026,33.847,-1844.5708631171,-1855.783821438,-1866.452101947,-1715.906417757 -gdb_72998,CC12COC1C2(O)C=O,2.48584,1.61914,1.25541,2.0385,69.91,-0.2502,-0.0317,0.2184,1033.6212,0.133406,-458.925277,-458.916673,-458.915729,-458.95805,32.389,-1662.0981485161,-1671.808222782,-1681.29113879,-1546.267517224 -gdb_72999,CC12OCC1C2(C)C=O,2.41377,1.58155,1.27372,1.595,77.42,-0.2401,-0.027,0.2131,1073.3111,0.156798,-423.00404,-422.994997,-422.994053,-423.037236,33.916,-1847.855872732,-1859.068203544,-1869.737111562,-1719.1757396471 -gdb_73000,CC12OCC1C2(O)C=O,2.52453,1.59492,1.2866,1.942,70.04,-0.2468,-0.0322,0.2146,1026.4232,0.133427,-458.930556,-458.92199,-458.921046,-458.963286,32.347,-1665.4107685271,-1675.1446881351,-1684.627604143,-1549.553154348 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-gdb_73005,CC12CCC1C21CCO1,2.69572,1.51506,1.21445,1.3963,82.96,-0.219,0.079,0.298,1124.5736,0.182404,-387.044518,-387.035914,-387.03497,-387.077648,33.097,-2009.589414883,-2022.8549551431,-2034.709855171,-1867.7529281041 -gdb_73006,CC12CCC1C21COC1,2.68169,1.45523,1.17099,2.1132,82.48,-0.239,0.0722,0.3112,1142.6977,0.182585,-387.03947,-387.030924,-387.02998,-387.072494,32.817,-2006.4217494511,-2019.7236852331,-2031.578585261,-1864.5187467181 -gdb_73007,CC12CCN1C21COC1,2.77766,1.49308,1.19533,2.334,78.76,-0.2325,0.0672,0.2997,1107.4793,0.170807,-403.081836,-403.07343,-403.072486,-403.114693,32.102,-1884.402624401,-1896.90323119,-1908.165135213,-1748.772201632 -gdb_73008,CC12COC1C21CCC1,2.68742,1.48443,1.16742,1.779,82.99,-0.2229,0.0734,0.2964,1145.7098,0.182334,-387.036543,-387.027984,-387.02704,-387.069567,33.048,-2004.585030608,-2017.878808773,-2029.733708801,-1862.682027875 -gdb_73009,CC12COC1C21CCO1,2.75778,1.53506,1.20923,1.523,75.67,-0.2133,0.0579,0.2712,1086.4983,0.158434,-422.956213,-422.947846,-422.946901,-422.989258,31.496,-1817.8439997891,-1829.4805266851,-1840.148807194,-1689.069112845 -gdb_73010,CC12COC1C21COC1,2.75113,1.46892,1.16541,2.4538,75.29,-0.2327,0.06,0.2926,1105.6952,0.15854,-422.9519,-422.943549,-422.942605,-422.984923,31.254,-1815.1375534721,-1826.7841205121,-1837.45302853,-1686.34886133 -gdb_73011,CC12OCC1C21CCC1,2.74727,1.46716,1.22042,1.5453,83.07,-0.2226,0.079,0.3015,1127.7472,0.182224,-387.04061,-387.032048,-387.031104,-387.073705,33.132,-2007.1371097111,-2020.429005349,-2032.283905377,-1865.278660117 -gdb_73012,CC12OCC1C21CCO1,2.85724,1.50372,1.23484,1.1286,75.9,-0.2114,0.0647,0.2761,1079.9808,0.158415,-422.960929,-422.952602,-422.951658,-422.993815,31.551,-1820.8033322331,-1832.4649594891,-1843.133867507,-1691.928671358 -gdb_73013,CC12OCC1C21COC1,2.85542,1.4407,1.1923,2.22,75.55,-0.2321,0.0714,0.3035,1097.8331,0.158517,-422.956528,-422.948207,-422.947263,-422.98948,31.301,-1818.0416651241,-1829.7070574341,-1840.375965452,-1689.208419843 -gdb_73014,OC12CCC1C21CCC1,2.71132,1.46614,1.17584,1.2323,82.68,-0.2359,0.0703,0.3062,1139.5914,0.182467,-387.045878,-387.037222,-387.036278,-387.079239,33.592,-2010.4428271231,-2023.6757369151,-2035.530636943,-1868.751294923 -gdb_73015,OC12CCC1C21CCO1,2.84435,1.52636,1.23578,2.2454,75.72,-0.2159,0.0657,0.2817,1071.2098,0.159336,-422.97007,-422.962051,-422.961107,-423.002546,31.395,-1826.5393920021,-1838.39429203,-1849.063200048,-1697.407452437 -gdb_73016,OC12CCC1C21COC1,2.78083,1.46027,1.18383,1.4001,75.22,-0.2406,0.0652,0.3057,1094.7217,0.158962,-422.962647,-422.954383,-422.953439,-422.995436,31.638,-1821.8813926951,-1833.582553018,-1844.251461036,-1692.945863447 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-gdb_73117,OC12CCC1NC(=O)C2,2.8074,1.4484,1.21499,3.4097,71.6,-0.2393,0.0341,0.2734,1066.503,0.148574,-439.12255,-439.114501,-439.113557,-439.155502,31.337,-1773.617792978,-1784.564687483,-1794.640599496,-1651.161921664 -gdb_73118,OC12CCC1OC(=N)C2,2.82322,1.4864,1.24141,3.133,72.4,-0.2531,0.0275,0.2806,1056.7488,0.148354,-439.096296,-439.088391,-439.087446,-439.128946,30.931,-1757.1431716921,-1768.180427493,-1778.255711997,-1634.49779266 -gdb_73119,OC12CCC1OC(=O)C2,2.83473,1.48543,1.23888,4.5945,67.31,-0.2619,0.0117,0.2737,1037.3725,0.136207,-458.999085,-458.991361,-458.990416,-459.03151,29.961,-1708.4133327881,-1718.675614974,-1728.157903473,-1592.3643283641 -gdb_73120,OC12COC1CC(=O)C2,2.70722,1.4942,1.26787,2.9014,67.58,-0.2446,-0.0225,0.2221,1028.7872,0.135238,-458.971726,-458.96381,-458.962866,-459.004389,30.335,-1691.2453140571,-1701.3871145151,-1710.8700305231,-1575.345656775 -gdb_73121,CC12CCC1CC1CC21,2.28815,1.7279,1.51943,0.2301,87.5,-0.2566,0.0822,0.3388,1054.9403,0.208049,-351.150962,-351.14298,-351.142036,-351.182789,33.343,-2212.717215728,-2228.1507995831,-2241.191691621,-2056.9481466221 -gdb_73122,CC12CCC1CC1OC21,2.34487,1.79491,1.57587,1.7654,80.54,-0.2516,0.0891,0.3407,1000.2309,0.183979,-387.081969,-387.074219,-387.073275,-387.113654,31.722,-2033.0902544421,-2046.8916873881,-2058.746587416,-1890.3470171581 -gdb_73123,CC12CCC1CN1CC21,2.35658,1.75261,1.52228,1.5279,83.85,-0.2229,0.0807,0.3036,1029.1179,0.196525,-367.186557,-367.178749,-367.177805,-367.218256,32.345,-2086.4492272391,-2101.1028174071,-2113.55071344,-1936.9772109481 -gdb_73124,CC12CCC1OC1CC21,2.36675,1.78958,1.54652,1.4179,80.35,-0.2266,0.0834,0.31,1005.6189,0.183696,-387.071393,-387.06362,-387.062676,-387.103147,32.003,-2026.4537192581,-2040.2407194971,-2052.095619525,-1883.753780095 -gdb_73125,CC12COC1CC1CC21,2.35212,1.79407,1.56035,1.7916,80.52,-0.2431,0.0818,0.3248,1002.4183,0.184466,-387.077035,-387.069378,-387.068434,-387.108599,31.493,-2029.9941250361,-2043.853916319,-2055.708816347,-1887.174959163 -gdb_73126,CC12COC1CC1CN21,2.35881,1.87878,1.62304,0.8032,77.23,-0.2281,0.078,0.3061,964.4919,0.172542,-403.1151,-403.107602,-403.106658,-403.146499,30.701,-1905.2760837771,-1918.346468738,-1929.608372761,-1768.730752886 -gdb_73127,CC12COC1CC1NC21,2.38154,1.81664,1.55069,3.121,77.4,-0.2329,0.0715,0.3044,984.5249,0.172876,-403.117898,-403.110297,-403.109352,-403.14957,30.754,-1907.0318539591,-1920.037605493,-1931.298882007,-1770.657833025 -gdb_73128,CC12COC1CC1OC21,2.40673,1.84349,1.57019,2.8976,73.51,-0.24,0.0778,0.3178,961.2737,0.160084,-423.00301,-422.995486,-422.994542,-423.034658,29.998,-1847.2095384621,-1859.3750554451,-1870.043963463,-1717.558021445 -gdb_73129,CC12COC1CN1CC21,2.41946,1.82232,1.56685,1.7253,76.97,-0.227,0.0742,0.3013,976.2562,0.172734,-403.112134,-403.104608,-403.103664,-403.143621,30.585,-1903.4148920831,-1916.467706792,-1927.729610815,-1766.924781984 -gdb_73130,CC12OCC1CC1CC21,2.42699,1.76204,1.5364,1.7666,80.37,-0.2402,0.0761,0.3164,1007.3854,0.184067,-387.078804,-387.071023,-387.070079,-387.110659,31.728,-2031.104188457,-2044.8861686241,-2056.741068652,-1888.467627703 -gdb_73131,CC12OCC1CC1NC21,2.46646,1.77756,1.57751,2.6715,77.25,-0.2264,0.0721,0.2985,979.1488,0.172869,-403.119961,-403.112406,-403.111462,-403.151483,30.829,-1908.3264050261,-1921.3610219741,-1932.622925997,-1771.858257742 -gdb_73132,CC12OCC1CC1OC21,2.49575,1.80299,1.59773,3.0064,73.39,-0.2371,0.0728,0.31,955.9132,0.160102,-423.004659,-422.997186,-422.996242,-423.036162,30.042,-1848.2443008031,-1860.4418207451,-1871.110728763,-1718.5017949811 -gdb_73133,CC12OCC1CN1CC21,2.50795,1.78106,1.53918,1.343,76.82,-0.2278,0.0667,0.2945,982.4107,0.172358,-403.113134,-403.105474,-403.10453,-403.144974,30.804,-1904.0424010831,-1917.011129586,-1928.273033609,-1767.773801661 -gdb_73134,CC12OCC1OC1CC21,2.52092,1.82819,1.56585,1.2765,73.49,-0.237,0.0704,0.3074,957.2212,0.159684,-422.997981,-422.99041,-422.989466,-423.029738,30.376,-1844.053795701,-1856.189819761,-1866.858727779,-1714.470677165 -gdb_73135,OC12CCC1CC1CC21,2.34877,1.7409,1.52684,1.473,80.24,-0.244,0.079,0.3231,1009.7694,0.18448,-387.078777,-387.071097,-387.070153,-387.110317,32.183,-2031.0872457141,-2044.93260429,-2056.787504318,-1888.2530196251 -gdb_73136,OC12CCC1CC1NC21,2.38095,1.78017,1.56551,2.4118,77.19,-0.2347,0.0696,0.3043,978.67,0.173109,-403.123142,-403.115575,-403.114631,-403.154631,31.374,-1910.322511155,-1923.3495979951,-1934.611502018,-1773.8336560741 -gdb_73137,OC12CCC1CC1OC21,2.3947,1.81152,1.59953,0.8651,73.36,-0.2483,0.0728,0.3212,953.5636,0.160217,-423.007957,-423.00043,-422.999486,-423.039456,30.668,-1850.313825485,-1862.4774599411,-1873.146367959,-1720.5688096271 -gdb_73138,OC12CCC1CN1CC21,2.42137,1.76456,1.52931,0.765,76.68,-0.2304,0.0763,0.3067,984.3885,0.1728,-403.114003,-403.106467,-403.105522,-403.145467,31.243,-1904.5877064041,-1917.6342460231,-1928.895522537,-1768.083163598 -gdb_73139,OC12CCC1OC1CC21,2.42887,1.80222,1.55752,1.0408,73.15,-0.2297,0.0762,0.3059,960.1951,0.160127,-422.997806,-422.990356,-422.989412,-423.029215,30.822,-1843.9439816261,-1856.155934275,-1866.824842293,-1714.1424899581 -gdb_73140,OC12COC1CC1CC21,2.41073,1.81203,1.5715,2.3725,73.36,-0.2463,0.0682,0.3144,956.2764,0.160836,-423.002718,-422.995353,-422.994409,-423.034001,30.356,-1847.0263058341,-1859.291596748,-1869.960504766,-1717.145748032 -gdb_73141,OC12COC1CC1NC21,2.43686,1.83593,1.56109,3.7711,70.25,-0.2358,0.0578,0.2936,938.9725,0.149093,-439.042271,-439.034929,-439.033985,-439.073689,29.687,-1723.2419979671,-1734.632541335,-1744.708453348,-1599.823527847 -gdb_73142,OC12COC1CC1OC21,2.46373,1.86318,1.58015,3.3065,66.4,-0.2433,0.0522,0.2954,915.9456,0.136279,-458.926576,-458.9193,-458.918356,-458.957993,28.935,-1662.9132827071,-1673.456688925,-1682.939604933,-1546.231749211 -gdb_73143,OC12COC1CN1CC21,2.48255,1.83912,1.578,1.0286,69.91,-0.2345,0.0608,0.2953,930.4472,0.149123,-439.03734,-439.030124,-439.029179,-439.068522,29.415,-1720.147751088,-1731.61736059,-1741.692645094,-1596.581188844 -gdb_73144,CC12CCC1CC21CC1,2.47066,1.54904,1.33953,0.1738,89.09,-0.2513,0.0888,0.3401,1118.9923,0.20601,-351.123426,-351.114735,-351.113791,-351.15673,34.852,-2195.438127904,-2210.4268078781,-2223.467699916,-2040.595889591 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-gdb_73165,CC12CCC1NC2C#N,2.46734,1.41937,1.27808,4.7243,79.48,-0.2425,0.0154,0.258,1099.7624,0.159942,-382.050419,-382.04198,-382.041036,-382.083397,32.324,-1852.759855567,-1864.3512018151,-1875.020109833,-1723.8387590261 -gdb_73166,CC12CCC1OC2C#C,2.39489,1.46251,1.32569,1.9201,81.05,-0.2437,0.0197,0.2634,1092.2502,0.157672,-385.825898,-385.817242,-385.816298,-385.859097,33.318,-1872.746017217,-1884.2018215211,-1894.870729539,-1744.3237903311 -gdb_73167,CC12CCC1OC2C#N,2.38662,1.48391,1.34613,4.4389,75.55,-0.2684,-0.0018,0.2667,1061.9741,0.147387,-401.931745,-401.923438,-401.922494,-401.964784,31.28,-1790.561790996,-1801.347415688,-1811.423327701,-1668.4165366371 -gdb_73168,CC12CCN1CC2C#N,2.45302,1.43477,1.33158,2.7232,79.06,-0.2308,0.0196,0.2504,1081.3425,0.160094,-382.048397,-382.040066,-382.039122,-382.081512,31.761,-1851.4910323691,-1863.1501495891,-1873.819057607,-1722.655904561 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-gdb_73229,CC12OCC1COC2=N,2.23084,1.96751,1.40635,3.9087,72.47,-0.2525,0.0107,0.2632,986.7217,0.14854,-439.088273,-439.080307,-439.079363,-439.120816,30.246,-1752.1086669851,-1763.1076447371,-1773.18355675,-1629.3961444901 -gdb_73230,CC12OCC1COC2=O,2.22302,1.97299,1.4227,4.9908,67.32,-0.25,-0.0031,0.2469,967.1744,0.136375,-458.988968,-458.981114,-458.98017,-459.021463,29.334,-1702.0648242351,-1712.2455302511,-1721.728446259,-1586.059745441 -gdb_73231,CC12OCC1NCC2=O,2.17583,1.96738,1.38874,3.2162,70.88,-0.218,-0.0314,0.1866,991.1196,0.148086,-439.081848,-439.073724,-439.072779,-439.114471,30.879,-1748.07692166,-1758.9767529901,-1769.052037494,-1625.4145998851 -gdb_73232,CC12OCC1OCC2=O,2.20038,1.98724,1.39962,2.4085,67.71,-0.2365,-0.0391,0.1975,971.1443,0.135085,-458.960895,-458.952842,-458.951898,-458.99358,30.028,-1684.4487640781,-1694.504595803,-1703.987511811,-1568.562911994 -gdb_73233,NC12CNC1COC2=N,2.21516,1.93096,1.45167,3.0258,72.55,-0.2375,0.0227,0.2602,975.3336,0.150655,-435.253305,-435.245537,-435.244593,-435.285381,30.526,-1694.792622434,-1705.915219459,-1715.991131472,-1571.42686307 -gdb_73234,NC12CNC1COC2=O,2.22763,1.93541,1.46091,4.7357,67.55,-0.2441,0.0077,0.2519,955.9936,0.138439,-455.154249,-455.1466,-455.145656,-455.18625,29.615,-1644.905029425,-1655.213747277,-1664.696663285,-1528.229771019 -gdb_73235,NC12COC1CNC2=O,2.2811,1.91072,1.40887,1.8539,67.92,-0.2443,0.0204,0.2647,963.8508,0.138382,-455.162217,-455.154471,-455.153526,-455.19434,29.871,-1649.905021137,-1660.152870616,-1669.635159115,-1533.306318829 -gdb_73236,NC12COC1COC2=N,2.28539,1.93385,1.42178,1.2925,68.74,-0.2462,0.0134,0.2596,960.6793,0.137954,-455.134959,-455.127273,-455.126329,-455.16711,29.615,-1632.800380815,-1643.085880834,-1652.568796842,-1516.219248759 -gdb_73237,NC12COC1COC2=O,2.2942,1.93692,1.43228,3.032,63.82,-0.2566,-0.002,0.2546,941.4349,0.125757,-475.035384,-475.027834,-475.02689,-475.067435,28.677,-1582.5871106351,-1592.069399134,-1600.959319137,-1472.680791812 -gdb_73238,OC12CCC1CCC2=O,2.21125,1.87735,1.35813,2.5626,74.31,-0.2466,-0.0284,0.2182,1015.7715,0.159942,-423.050922,-423.042938,-423.041994,-423.083397,31.508,-1877.2747496701,-1889.1516125131,-1899.820520531,-1748.1421825961 -gdb_73239,OC12CCC1CNC2=O,2.20755,1.90057,1.41951,3.1861,71.31,-0.2425,0.0204,0.2629,984.6231,0.14962,-439.122138,-439.114305,-439.11336,-439.154395,30.621,-1773.3592592701,-1784.4416957191,-1794.516980223,-1650.4672692011 -gdb_73240,OC12CCC1COC2=N,2.20728,1.91972,1.43861,2.2061,72.11,-0.2639,0.0145,0.2784,980.4283,0.14915,-439.095565,-439.087773,-439.086829,-439.127838,30.474,-1756.6844626131,-1767.7926269311,-1777.868538944,-1633.8025126881 -gdb_73241,OC12CCC1COC2=O,2.21302,1.92078,1.45027,3.2178,67.17,-0.2628,-0.0004,0.2625,961.6456,0.136945,-458.995591,-458.987913,-458.986969,-459.027795,29.55,-1706.2208163421,-1716.5119639421,-1725.99487995,-1590.0331324291 -gdb_73242,OC12CCC1NCC2=O,2.20339,1.90379,1.38457,1.276,70.68,-0.2238,-0.0339,0.19,990.4999,0.14875,-439.08675,-439.07888,-439.077935,-439.119139,30.883,-1751.152970778,-1762.212189394,-1772.287473898,-1628.3438118971 -gdb_73243,OC12CCC1OCC2=O,2.21776,1.92299,1.39752,1.6902,67.37,-0.246,-0.0413,0.2046,971.1849,0.135636,-458.965508,-458.957663,-458.956719,-458.998013,30.154,-1687.3434630951,-1697.529816692,-1707.0127327,-1571.3446593911 -gdb_73244,OC12CNC1CNC2=O,2.27118,1.91487,1.40904,3.0788,68.1,-0.2367,0.0193,0.2561,963.884,0.138417,-455.161279,-455.153617,-455.152673,-455.193309,29.854,-1649.316417695,-1659.6169779301,-1669.099893938,-1532.6593570501 -gdb_73245,OC12CNC1COC2=N,2.2709,1.9388,1.42753,2.2085,68.93,-0.2401,0.0125,0.2526,959.4918,0.137923,-455.134612,-455.126985,-455.126041,-455.16669,29.684,-1632.5826351921,-1642.905158242,-1652.38807425,-1515.9556949791 -gdb_73246,OC12CNC1COC2=O,2.27669,1.94006,1.43937,3.6231,63.98,-0.2472,-0.0027,0.2446,940.561,0.125734,-475.034154,-475.026648,-475.025704,-475.066153,28.752,-1581.8152745651,-1591.32517346,-1600.215093463,-1471.876325274 -gdb_73247,OC12COC1CCC2=O,2.29276,1.91771,1.37063,1.3882,67.41,-0.255,-0.0384,0.2166,968.9854,0.136285,-458.973711,-458.966083,-458.965139,-459.005731,29.665,-1692.4909194221,-1702.813442472,-1712.29635848,-1576.187773853 -gdb_73248,OC12COC1CNC2=O,2.33505,1.91903,1.39319,2.4143,64.38,-0.2542,0.0095,0.2638,946.6173,0.125838,-475.042551,-475.035038,-475.034093,-475.074525,28.824,-1587.0844676381,-1596.58997397,-1605.479266464,-1477.129830622 -gdb_73249,OC12COC1COC2=N,2.34213,1.94385,1.40442,1.4543,65.22,-0.2658,0.0031,0.2689,943.3002,0.125303,-475.015747,-475.00826,-475.007316,-475.047774,28.678,-1570.2647164021,-1579.786537968,-1588.676457971,-1460.343337363 -gdb_73250,OC12COC1COC2=O,2.34289,1.94479,1.41631,1.9362,60.33,-0.2724,-0.0128,0.2596,924.728,0.113074,-494.914697,-494.907314,-494.906369,-494.946688,27.773,-1519.1258704471,-1527.824400205,-1536.120696694,-1415.9194652171 -gdb_73251,CC12CCC1CCC=C2,2.32583,1.62465,1.3769,0.2492,90.63,-0.2345,0.0314,0.266,1106.9356,0.208131,-351.172098,-351.163826,-351.162882,-351.204304,33.901,-2225.980245952,-2241.2318521971,-2254.272744235,-2070.449002757 -gdb_73252,CC12CCC1COC=N2,2.42796,1.72826,1.45337,1.9321,79.19,-0.2395,0.0283,0.2677,1016.1808,0.172725,-403.160181,-403.152242,-403.151298,-403.192334,31.371,-1933.5648170061,-1946.3584704981,-1957.620374521,-1797.4926279011 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-gdb_73277,CC12COC1COCO2,2.37929,1.80909,1.37488,2.5338,70.65,-0.2515,0.0687,0.3202,1008.717,0.159913,-460.14405,-460.136134,-460.135189,-460.176391,30.56,-1799.0375550591,-1810.9564610051,-1821.624741514,-1669.5648781071 -gdb_73278,CC12COCCC1CO2,2.44626,1.65533,1.31325,2.5457,77.45,-0.2357,0.077,0.3127,1072.6582,0.183935,-424.217147,-424.208919,-424.207975,-424.249974,32.173,-1981.2398132811,-1994.740669416,-2006.595569444,-1838.957167603 -gdb_73279,CC12COCOC1CO2,2.50774,1.73567,1.37157,2.3676,70.48,-0.2494,0.0748,0.3242,1010.5479,0.15993,-460.143229,-460.135278,-460.134333,-460.175707,30.613,-1798.5223701701,-1810.419313301,-1821.08759381,-1669.1356619511 -gdb_73280,OC12CCC1CCCC2,2.26168,1.6323,1.31088,1.2079,84.44,-0.2494,0.0769,0.3263,1114.9458,0.208334,-388.305662,-388.297411,-388.296467,-388.337787,34.194,-2173.117005265,-2188.38116169,-2201.422053728,-2017.278910169 -gdb_73281,OC12CCC1CCOC2,2.33178,1.67511,1.34951,1.4252,77.51,-0.2405,0.0774,0.3179,1059.5146,0.184343,-424.22119,-424.213123,-424.212179,-424.253262,32.637,-1983.776832168,-1997.378717252,-2009.23361728,-1841.020417195 -gdb_73282,OC12CCC1COCC2,2.35077,1.66622,1.3432,1.5309,77.72,-0.2394,0.0758,0.3151,1059.1361,0.184376,-424.223485,-424.215475,-424.21453,-424.255507,32.584,-1985.2169653231,-1998.8546184201,-2010.7088909391,-1842.4291749001 -gdb_73283,OC12CCC1OCCC2,2.4415,1.7005,1.29783,1.9689,77.96,-0.2398,0.0757,0.3155,1063.5577,0.183898,-424.223805,-424.215716,-424.214771,-424.255869,32.886,-1985.4177682031,-1999.0058480891,-2010.860120608,-1842.656333158 -gdb_73284,OC12CCC1OCOC2,2.39003,1.75445,1.39218,2.6426,70.09,-0.252,0.0704,0.3224,1002.6006,0.160653,-460.145558,-460.137817,-460.136873,-460.177372,30.954,-1799.9838386311,-1812.0125586521,-1822.68146667,-1670.1804644361 -gdb_73285,OC12COC1CCCC2,2.28466,1.68902,1.31903,2.1616,77.42,-0.2414,0.0688,0.3101,1071.8537,0.184287,-424.226491,-424.218337,-424.217393,-424.258837,32.607,-1987.1032573771,-2000.650549178,-2012.505449206,-1844.51877987 -gdb_73286,OC12COC1CCOC2,2.37362,1.73578,1.34216,1.0166,70.32,-0.2398,0.0715,0.3114,1018.156,0.160737,-460.142903,-460.135118,-460.134173,-460.174948,30.795,-1798.3178022361,-1810.318911861,-1820.98719237,-1668.65938262 -gdb_73287,OC12COC1COCC2,2.385,1.71899,1.3417,2.6848,70.76,-0.2417,0.0622,0.3039,1019.8215,0.16031,-460.141776,-460.133906,-460.132962,-460.173914,30.952,-1797.6105995931,-1809.558370953,-1820.227278971,-1668.010538314 -gdb_73288,CC12CCC3(C)C1CC23,2.75797,1.76098,1.26765,0.1184,89.61,-0.2717,0.0958,0.3675,1091.1319,0.207056,-351.135607,-351.127404,-351.12646,-351.16747,34.114,-2203.081815033,-2218.3767193991,-2231.417611437,-2047.335336251 -gdb_73289,CC12CCC3(C)C1OC23,2.78344,1.80482,1.27795,1.8976,82.04,-0.2288,0.0808,0.3096,1052.6868,0.182644,-387.051335,-387.043303,-387.042359,-387.083068,32.935,-2013.8671437361,-2027.4916191441,-2039.346519172,-1871.1540268841 -gdb_73290,CC12CCC3(O)C1CC23,2.78483,1.80387,1.29008,1.4097,81.99,-0.251,0.0784,0.3294,1036.2259,0.183557,-387.063373,-387.055462,-387.054518,-387.09495,32.917,-2021.4210970781,-2035.121501075,-2046.976401103,-1878.610088822 -gdb_73291,CC12CCC3(O)C1OC23,2.81707,1.84545,1.29783,1.6137,74.28,-0.2393,0.0711,0.3104,998.7199,0.159525,-422.979425,-422.971871,-422.970927,-423.010753,31.29,-1832.4097386971,-1844.5564304101,-1855.2253384281,-1702.5574188001 -gdb_73292,CC12COC3(C)C1CC23,2.86551,1.80241,1.30487,1.3675,82.25,-0.2318,0.0911,0.3229,1039.0183,0.182836,-387.061353,-387.053348,-387.052404,-387.093105,32.748,-2020.153528898,-2033.7949470491,-2045.649847077,-1877.452334717 -gdb_73293,CC12COC3(C)C1NC23,2.88856,1.81862,1.30764,0.1903,78.74,-0.2338,0.0824,0.3162,1019.5866,0.1715,-403.095416,-403.087552,-403.086607,-403.127046,31.981,-1892.9241966211,-1905.7649132881,-1917.026189802,-1756.523820309 -gdb_73294,CC12COC3(C)C1OC23,2.90039,1.83409,1.31037,1.2341,74.91,-0.2363,0.0756,0.3119,1003.6727,0.158496,-422.973034,-422.965237,-422.964293,-423.004606,31.509,-1828.3993286781,-1840.393535704,-1851.062443722,-1698.7001209771 -gdb_73295,CC12OCC3(O)C1CC23,2.89161,1.84461,1.32697,1.2649,74.73,-0.2366,0.0653,0.3019,985.3131,0.15942,-422.986092,-422.978412,-422.977468,-423.017521,31.483,-1836.5933412,-1848.6609667791,-1859.329874797,-1706.8043997121 -gdb_73296,CC12OCC3(O)C1NC23,2.91252,1.86241,1.32951,2.1003,71.23,-0.2305,0.0548,0.2853,966.2808,0.148112,-439.018711,-439.01117,-439.010225,-439.050032,30.702,-1708.4578859271,-1719.723555004,-1729.798839508,-1584.9785474341 -gdb_73297,CC12OCC3(O)C1OC23,2.93002,1.87567,1.32951,0.1807,67.32,-0.2448,0.058,0.3028,950.9102,0.135202,-458.897903,-458.890532,-458.889588,-458.929114,29.997,-1644.9207171501,-1655.404510013,-1664.887426021,-1528.1099168001 -gdb_73298,OC12CCC3(O)C1CC23,2.81524,1.84399,1.31165,1.6987,74.56,-0.252,0.076,0.3281,982.7812,0.160051,-422.98982,-422.982217,-422.981273,-423.021098,31.698,-1838.9326947521,-1851.048638524,-1861.717546542,-1709.048999405 -gdb_73299,OC12CCC3(O)C1NC23,2.83782,1.86981,1.31618,2.4271,70.62,-0.235,0.0656,0.3006,961.5872,0.149158,-439.027559,-439.020278,-439.019334,-439.058615,30.46,-1714.0100855591,-1725.4389069761,-1735.514818989,-1590.364457181 -gdb_73300,OC12CCC3(O)C1OC23,2.85399,1.8817,1.31549,0.2751,66.65,-0.2452,0.0612,0.3064,946.5782,0.13616,-458.905525,-458.898377,-458.897433,-458.936506,29.846,-1649.7035907481,-1660.327318118,-1669.810234126,-1532.7484633281 -gdb_73301,CC12CC3C1C3(O)CC2,3.03917,1.49852,1.31085,1.1634,81.3,-0.2428,0.0779,0.3206,1068.4299,0.183308,-387.075829,-387.067759,-387.066815,-387.107557,33.398,-2029.2373491821,-2042.8379792481,-2054.692879276,-1886.5210947851 -gdb_73302,CC12CC3C1C3(O)CO2,3.17087,1.54537,1.34911,1.7805,74.32,-0.2358,0.0644,0.3002,1015.3348,0.159018,-422.997423,-422.989548,-422.988604,-423.029054,32.019,-1843.7036456791,-1855.6489070031,-1866.3178150211,-1714.041461009 -gdb_73303,CC12CCC3(C)CC1C23,3.00648,1.47986,1.29799,0.1854,88.91,-0.2446,0.0913,0.3358,1121.1628,0.206962,-351.15409,-351.14574,-351.144796,-351.186067,34.508,-2214.68006388,-2229.8827244231,-2242.923616461,-2059.005121124 -gdb_73304,CC12CCC3(C)CN1C23,3.10303,1.50017,1.30803,1.6895,85.22,-0.2183,0.0838,0.3022,1096.0218,0.195255,-367.193714,-367.185489,-367.184544,-367.225604,33.713,-2090.9403091521,-2105.3322280671,-2117.779496591,-1941.58814708 -gdb_73305,CC12CCC3(C)OC1C23,3.19271,1.516,1.31658,1.6163,81.53,-0.2173,0.0909,0.3083,1073.3422,0.182571,-387.075676,-387.067472,-387.066528,-387.107625,33.27,-2029.1413403051,-2042.6578841651,-2054.512784193,-1886.5637653971 -gdb_73306,CC12CCC3(O)C(O1)C23,3.2238,1.53505,1.33053,0.5389,73.86,-0.2153,0.0702,0.2855,1020.5964,0.158963,-422.996367,-422.988478,-422.987534,-423.028015,32.117,-1843.0409961751,-1854.977472373,-1865.646380391,-1713.389479158 -gdb_73307,CC12CCC3(O)CC1C23,3.04152,1.50085,1.31333,1.1583,81.45,-0.24,0.0754,0.3155,1068.8416,0.18323,-387.079208,-387.071077,-387.070133,-387.111021,33.453,-2031.357702093,-2044.9200541101,-2056.774954138,-1888.6947859611 -gdb_73308,CC12CCC3(O)CN1C23,3.13779,1.52118,1.32381,2.3523,77.84,-0.2172,0.0674,0.2846,1043.7212,0.171459,-403.117966,-403.109929,-403.108985,-403.149736,32.689,-1907.0745245711,-1919.8066821811,-1931.068586204,-1770.7619995191 -gdb_73309,CC12COC3(C)CC1C23,3.13535,1.52495,1.33638,1.5073,81.83,-0.2327,0.0948,0.3275,1067.6054,0.182754,-387.07756,-387.069399,-387.068455,-387.109465,33.103,-2030.3235672611,-2043.867094008,-2055.721994036,-1887.718381957 -gdb_73310,CC12COC3(C)CN1C23,3.23812,1.54367,1.34622,0.6671,78.1,-0.2278,0.0847,0.3125,1043.231,0.171019,-403.115302,-403.107264,-403.10632,-403.147119,32.324,-1905.4028405951,-1918.134370696,-1929.396274719,-1769.119808466 -gdb_73311,CC12OCC3(C)CC1C23,3.15744,1.52325,1.34129,1.5172,81.77,-0.221,0.0901,0.3111,1065.45,0.182797,-387.074914,-387.06679,-387.065846,-387.106766,33.034,-2028.663178447,-2042.2299230271,-2054.084823055,-1886.024735166 -gdb_73312,CC12OCC3(C)OC1C23,3.36211,1.55397,1.35695,2.156,74.58,-0.2112,0.0812,0.2924,1020.5699,0.158286,-422.991779,-422.983816,-422.982872,-423.023578,31.784,-1840.1619848831,-1852.0520254151,-1862.720933433,-1710.605221725 -gdb_73313,CC12OCC3(O)CC1C23,3.217,1.54391,1.34768,2.2176,74.46,-0.226,0.0678,0.2938,1015.1166,0.159146,-422.999171,-422.991345,-422.990401,-423.030753,31.889,-1844.800531411,-1856.776540676,-1867.445448694,-1715.1075988001 -gdb_73314,OC12CCC3(O)CC1C23,3.07595,1.52003,1.32634,2.3853,73.97,-0.2427,0.0735,0.3162,1016.5301,0.159505,-423.000757,-422.992888,-422.991944,-423.032346,32.368,-1845.7957606851,-1857.744787063,-1868.413695081,-1716.107220637 -gdb_73315,CC12CCC34CC(C13)C24,2.85648,1.95861,1.39247,0.2024,86.56,-0.2618,0.0882,0.35,994.6002,0.184387,-349.884869,-349.877722,-349.876778,-349.915777,30.458,-2046.084083305,-2060.2645316871,-2072.119431715,-1903.1092952001 -gdb_73316,CC12CCC34CC(C13)N24,2.88712,2.04652,1.4415,1.5474,82.83,-0.2242,0.0832,0.3074,958.2527,0.172574,-365.927049,-365.919972,-365.919028,-365.957919,29.84,-1923.9482415811,-1937.2834353401,-1948.545339363,-1787.3269821011 -gdb_73317,CC12CCC34CN(C13)C24,2.83954,2.01695,1.40621,1.9119,82.63,-0.2202,0.0846,0.3047,971.1756,0.172584,-365.912136,-365.905049,-365.904105,-365.943041,29.811,-1914.590199864,-1927.9191185331,-1939.181022556,-1777.9909031991 -gdb_73318,CC12CCC34OC(C13)C24,2.95486,1.95392,1.40774,2.2327,78.13,-0.2261,0.0695,0.2955,952.68,0.159861,-385.789267,-385.782286,-385.781342,-385.820069,29.465,-1849.759735038,-1862.2666169171,-1872.935524935,-1719.833369079 -gdb_73319,CC12COC34CC(C13)C24,3.00502,1.97322,1.42613,1.545,78.8,-0.2286,0.0768,0.3055,947.5941,0.160086,-385.796175,-385.789263,-385.788318,-385.826913,29.171,-1854.0945672101,-1866.64474721,-1877.313027719,-1724.128040675 -gdb_73320,CC12COC34CN(C13)C24,2.98832,2.02346,1.43707,1.117,75.06,-0.2384,0.071,0.3094,925.7745,0.148207,-401.823769,-401.81691,-401.815966,-401.854516,28.516,-1722.8058792121,-1734.500136936,-1744.576048949,-1599.222374225 -gdb_73321,CC12OCC34CC(C13)C24,3.09408,1.95005,1.43387,1.4126,79.28,-0.2357,0.0831,0.3188,944.2697,0.160431,-385.803782,-385.796916,-385.795972,-385.834474,28.981,-1858.8680281731,-1871.447073587,-1882.115981605,-1728.872636224 -gdb_73322,CC12OCC34CN(C13)C24,3.08499,2.00036,1.44744,1.2596,75.53,-0.2303,0.0785,0.3089,921.445,0.148442,-401.828127,-401.821317,-401.820373,-401.858808,28.388,-1725.5405634341,-1737.2655690991,-1747.341481112,-1601.915642853 -gdb_73323,CC12OCC34OC(C13)C24,3.19507,1.95205,1.45035,1.3324,71.08,-0.2335,0.058,0.2915,902.5095,0.135657,-421.704675,-421.697938,-421.696994,-421.735296,28.097,-1660.3442608611,-1671.226521939,-1680.709437947,-1543.419253873 -gdb_73324,OC12CCC34CC(C13)C24,2.91761,1.98206,1.41262,1.4777,78.97,-0.2446,0.0748,0.3194,944.1154,0.16096,-385.810518,-385.803664,-385.80272,-385.841171,29.23,-1863.0949287971,-1875.6815043191,-1886.350412337,-1733.075063997 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-gdb_73341,CC12OCC3C1N3C2=N,2.35226,2.07934,1.6119,2.7242,72.78,-0.2453,0.0084,0.2537,910.441,0.136728,-417.968799,-417.961423,-417.960479,-418.000306,29.068,-1665.2093381381,-1675.6899934561,-1685.172909464,-1548.4801139581 -gdb_73342,CC12OCC3C1N3C2=O,2.35581,2.08631,1.61116,3.7633,67.69,-0.2384,-0.0116,0.2268,894.3,0.124351,-437.866124,-437.858794,-437.85785,-437.897715,28.304,-1613.0507900581,-1622.671758046,-1631.561678049,-1503.111840767 -gdb_73343,OC12CCC3C(C13)C2=O,2.54599,1.89872,1.49122,3.0335,71.22,-0.2413,-0.0013,0.24,929.2565,0.137054,-421.829794,-421.822539,-421.821595,-421.861169,29.153,-1738.8575594321,-1749.414770848,-1758.897686856,-1622.4056942301 -gdb_73344,OC12CCC3C1N3C2=N,2.4517,1.97219,1.55861,2.1186,72.38,-0.2479,0.0101,0.258,915.6681,0.137453,-417.976785,-417.969433,-417.968489,-418.008251,29.326,-1670.2206250121,-1680.716340546,-1690.199256554,-1553.4656729631 -gdb_73345,OC12CCC3C1N3C2=O,2.45723,1.98201,1.5522,3.212,67.23,-0.2432,-0.0083,0.235,899.9911,0.124996,-437.873498,-437.86616,-437.865215,-437.905131,28.586,-1617.6780414241,-1627.2939893401,-1636.183281834,-1507.7654475111 -gdb_73346,OC12CCN3C(C13)C2=O,2.56889,1.9453,1.521,1.586,67.75,-0.2362,-0.0155,0.2208,900.8502,0.125124,-437.862589,-437.855445,-437.854501,-437.893903,28.29,-1610.8325457431,-1620.570230405,-1629.460150408,-1500.7197764591 -gdb_73347,OC12COC3C(C13)C2=O,2.62874,1.94326,1.51151,2.3877,64.26,-0.2517,-0.0094,0.2424,883.2489,0.112761,-457.74397,-457.736981,-457.736037,-457.775156,27.651,-1548.6689941671,-1557.61538998,-1565.912313978,-1445.213467864 -gdb_73348,CC12CCC3C(C=C1)C23,2.46016,1.96448,1.60074,0.2755,85.35,-0.2198,0.0205,0.2404,968.1415,0.185287,-349.967285,-349.960035,-349.959091,-349.998236,31.023,-2097.800865049,-2111.9166800041,-2123.771580032,-1954.8530598311 -gdb_73349,CC12CCN3C(C=C1)C23,2.54971,1.98096,1.63167,1.5535,81.63,-0.2161,0.0041,0.2202,939.5664,0.173522,-366.003619,-365.996497,-365.995553,-366.03449,30.14,-1971.996605711,-1985.303561565,-1996.565465588,-1835.3759737401 -gdb_73350,CC12COC3C(C=C1)C23,2.55142,2.01732,1.63829,1.4294,78.24,-0.214,0.0159,0.2299,920.4476,0.161196,-385.883626,-385.876611,-385.875667,-385.914453,29.45,-1908.970856769,-1921.4564033421,-1932.12531136,-1779.060178535 -gdb_73351,CC12OCC3C(C=C1)C23,2.57346,2.0242,1.66276,1.4146,78.1,-0.2267,0.009,0.2357,915.0884,0.161298,-385.88996,-385.882958,-385.882014,-385.920756,29.497,-1912.945498775,-1925.439202965,-1936.108110983,-1783.015367762 -gdb_73352,OC12CCC3C(C=C1)C23,2.47974,2.00443,1.62644,1.2877,77.94,-0.2282,0.0134,0.2416,920.1119,0.161436,-385.891883,-385.884762,-385.883817,-385.922836,30.014,-1914.1521985821,-1926.571229201,-1937.23950971,-1784.320586482 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-gdb_73357,CC12CCC3C(OC1)C23,2.43584,1.92271,1.56727,1.5396,79.96,-0.2295,0.0851,0.3145,976.0651,0.185325,-387.096605,-387.089212,-387.088268,-387.127914,30.796,-2042.2744761661,-2056.2999298251,-2068.154829853,-1899.295295498 -gdb_73358,CC12CCC3C1N3CC2,2.40951,1.89504,1.54669,1.585,83.49,-0.2193,0.08,0.2993,1000.2956,0.197586,-367.215016,-367.207487,-367.206543,-367.246562,31.452,-2104.3075058701,-2119.1361710491,-2131.584067082,-1954.7394807021 -gdb_73359,CC12CCN3C(CO1)C23,2.50231,1.97744,1.61086,0.4301,76.89,-0.2301,0.0872,0.3173,944.3864,0.173088,-403.140095,-403.132705,-403.131761,-403.171557,30.165,-1920.960671232,-1934.098827165,-1945.360731188,-1784.454873408 -gdb_73360,CC12COC3C(CO1)C23,2.52924,1.99749,1.62387,1.762,73.17,-0.2351,0.0843,0.3194,923.0488,0.16099,-423.021252,-423.014021,-423.013077,-423.052521,29.418,-1858.6565576401,-1871.00593476,-1881.674842778,-1728.767214712 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-gdb_73573,CC12COCC1C1OC21,2.36273,1.93366,1.47315,2.5422,73.14,-0.2384,0.0744,0.3127,967.4428,0.160281,-422.985887,-422.978413,-422.977469,-423.017465,29.968,-1836.4647018551,-1848.661594288,-1859.330502306,-1706.769259208 -gdb_73574,CC12COCC1N1CC21,2.17941,2.11151,1.5218,1.566,77.02,-0.2302,0.0799,0.31,970.6623,0.172672,-403.103679,-403.096095,-403.09515,-403.135214,30.711,-1898.1093034881,-1911.125722675,-1922.386999189,-1761.6493138211 -gdb_73575,CC12OCCC1C1CC21,2.3548,1.91522,1.48693,1.4053,80.61,-0.2377,0.0821,0.3198,1003.3474,0.184098,-387.071923,-387.064194,-387.06325,-387.103621,31.721,-2026.7862990281,-2040.600909663,-2052.455809691,-1884.051219361 -gdb_73576,CC12OCCC1C1NC21,2.19458,2.09608,1.54421,2.321,77.41,-0.2173,0.078,0.2953,970.1947,0.172661,-403.110382,-403.102739,-403.101794,-403.142033,31.017,-1902.3154963151,-1915.294892471,-1926.556168985,-1765.9282976921 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-gdb_73685,CC12COCC1CCO2,2.10131,1.93968,1.47858,1.8173,76.77,-0.2334,0.0762,0.3096,1019.5935,0.184758,-424.246308,-424.238329,-424.237385,-424.2787,31.592,-1999.5386032301,-2013.1957091061,-2025.050609134,-1856.982991137 -gdb_73686,CC12COCC1COC2,2.29238,1.75978,1.36114,1.4885,76.6,-0.2457,0.0799,0.3256,1046.4543,0.185139,-424.239329,-424.231407,-424.230463,-424.271698,31.284,-1995.1592179191,-2008.852091808,-2020.706991836,-1852.589173119 -gdb_73687,CC12COCC1OCO2,2.33959,1.85863,1.406,0.2372,69.39,-0.2447,0.0761,0.3208,991.3822,0.160761,-460.169488,-460.161768,-460.160823,-460.201652,30.013,-1815.0001290011,-1827.042026711,-1837.71030722,-1685.4163829561 -gdb_73688,CC12OCCC1CCO2,2.11871,1.94849,1.47318,2.5579,76.53,-0.2447,0.0688,0.3134,1022.0633,0.184685,-424.258078,-424.250006,-424.249062,-424.291362,31.672,-2006.9243841601,-2020.523131699,-2032.378031727,-1864.928510095 -gdb_73689,OC12CCCC1CCC2,2.46674,1.60878,1.24915,1.1826,84.13,-0.2554,0.0776,0.3329,1123.0337,0.20868,-388.327857,-388.319636,-388.318691,-388.360619,33.732,-2187.04456752,-2202.3275492151,-2215.367813744,-2031.606195657 -gdb_73690,OC12CCCC1COC2,2.27378,1.7402,1.35541,2.0804,76.48,-0.2422,0.0746,0.3168,1050.5218,0.185033,-424.245552,-424.237617,-424.236673,-424.277714,31.989,-1999.064206426,-2012.748922698,-2024.603822726,-1856.364267263 -gdb_73691,OC12CCCC1OCC2,2.23483,1.80954,1.38042,2.1926,76.98,-0.2459,0.0746,0.3206,1041.6017,0.184954,-424.251344,-424.243441,-424.242497,-424.283487,32.071,-2002.6987385541,-2016.4035351141,-2028.258435142,-1859.98687672 -gdb_73692,OC12CCOC1COC2,2.10651,1.97179,1.47933,2.2349,69.58,-0.2376,0.0619,0.2995,977.4532,0.16101,-460.166773,-460.158983,-460.158039,-460.199081,30.486,-1813.2964420661,-1825.294414146,-1835.963322164,-1683.803057317 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-gdb_74045,CC1=C2COCC2CC1,2.65241,1.51448,1.02638,1.8041,85.74,-0.2249,0.0214,0.2463,1199.8444,0.184421,-387.111658,-387.103334,-387.10239,-387.144539,31.969,-2051.720369143,-2065.1616119231,-2077.016511951,-1909.7276326231 -gdb_74046,CC1=C2COCC2OC1,2.70584,1.57374,1.06747,2.2876,78.59,-0.2331,0.009,0.2422,1136.7316,0.160238,-423.026688,-423.018536,-423.017592,-423.059553,30.477,-1862.067696564,-1873.839137895,-1884.508045913,-1733.179858 -gdb_74047,CC1=CC(=O)C(=N)NC1,3.01211,1.36238,0.95057,5.8305,80.57,-0.2279,-0.069,0.1589,1203.7176,0.137101,-418.054969,-418.046456,-418.045512,-418.088606,31.218,-1719.2817886681,-1729.048966253,-1738.531882261,-1603.8891586581 -gdb_74048,CC1=CC(=O)C(=N)OC1,2.9751,1.38893,0.95909,6.3373,77.17,-0.2514,-0.0738,0.1776,1182.0863,0.123833,-437.919161,-437.910676,-437.909732,-437.953343,30.317,-1646.331984891,-1655.2281799841,-1664.1180999871,-1538.0189114191 -gdb_74049,CC1=CC(=O)C(=O)CC1,2.81846,1.35295,0.9514,6.0402,78.47,-0.2307,-0.081,0.1497,1209.9118,0.135501,-421.880413,-421.871986,-421.871042,-421.913819,31.074,-1770.621437503,-1780.443208371,-1789.926124379,-1655.44404308 -gdb_74050,CC1=CC(=O)C(=O)NC1,2.9918,1.35838,0.94507,7.2393,75.62,-0.2365,-0.0718,0.1647,1191.1215,0.124641,-437.949779,-437.941387,-437.940442,-437.983257,30.44,-1665.5450554531,-1674.4996088831,-1683.3889013771,-1556.790215645 -gdb_74051,NC1=CC(=O)C(=N)NC1,3.0303,1.39558,0.9656,7.5529,78.32,-0.2257,-0.0479,0.1777,1156.4347,0.12684,-434.112073,-434.103933,-434.102988,-434.144773,30.971,-1606.5108912601,-1615.622949449,-1624.512241943,-1496.907659284 -gdb_74052,NC1=CC(=O)C(=N)OC1,2.99393,1.42225,0.97467,8.0029,75.11,-0.2356,-0.0537,0.1819,1135.2222,0.113467,-453.975634,-453.96752,-453.966575,-454.008672,30.183,-1533.1651293041,-1541.404949983,-1549.701246472,-1430.511559503 -gdb_74053,C1CC(=O)C(=O)C=C1N,2.84697,1.38214,0.96253,8.1738,77,-0.2165,-0.0598,0.1567,1165.1671,0.124959,-437.94041,-437.932106,-437.931162,-437.973472,31.094,-1659.665923632,-1668.675697854,-1677.565617857,-1550.65004008 -gdb_74054,C1C(=CC(=O)C(=O)N1)N,3.00987,1.38738,0.95571,8.8982,73.43,-0.2257,-0.0516,0.1741,1147.5605,0.114018,-454.006028,-453.99781,-453.996866,-454.039203,30.426,-1552.2376378501,-1560.412197593,-1568.709121591,-1449.670036782 -gdb_74055,CC1(CC(=CC1=O)N)C,2.5319,1.36341,1.1023,5.75,84.27,-0.2142,-0.0087,0.2055,1190.1025,0.170515,-403.210113,-403.200671,-403.199727,-403.244005,36.172,-1964.897596394,-1976.7481038591,-1988.010007882,-1829.9166454401 -gdb_74056,CC1(O)CC(N)=CC1=O,2.61794,1.38641,1.11752,5.635,77.31,-0.2226,-0.0179,0.2047,1137.182,0.147109,-439.139112,-439.130071,-439.129127,-439.172468,34.715,-1784.0105970361,-1794.3350026131,-1804.410914626,-1661.8082393581 -gdb_74057,CC1=CC(=O)C(C1)(C)C,2.51291,1.3333,1.08619,3.8885,86.47,-0.2286,-0.037,0.1917,1236.401,0.181053,-387.150846,-387.141221,-387.140277,-387.185146,36.18,-2076.3111918351,-2088.936045406,-2100.790945434,-1935.208890586 -gdb_74058,CC1=CC(=O)C(N1)(C)C,2.53533,1.39945,1.12872,4.9149,83.58,-0.2113,-0.021,0.1903,1186.3078,0.169558,-403.20829,-403.198698,-403.197754,-403.242152,36.114,-1963.753647487,-1975.510028602,-1986.771932625,-1828.753871263 -gdb_74059,CC1=CC(=O)C(C)(O)C1,2.59192,1.35482,1.10009,3.5703,79.48,-0.2363,-0.0475,0.1888,1184.1142,0.15754,-423.078247,-423.069013,-423.068069,-423.112037,34.799,-1894.421433095,-1905.513909688,-1916.182817706,-1766.114040356 -gdb_74060,CC1=CC(=O)C(C1)C#C,2.775,1.25358,0.92665,4.275,83.11,-0.2338,-0.0452,0.1887,1260.7509,0.134309,-384.701861,-384.693018,-384.692074,-384.735885,32.631,-1795.2543032981,-1804.815657931,-1814.298573939,-1680.720733109 -gdb_74061,CC1=CC(=O)C(C1)C#N,2.76513,1.26647,0.93293,6.6186,78.03,-0.2583,-0.0622,0.1961,1231.065,0.124108,-400.809131,-400.800677,-400.799733,-400.842907,30.497,-1713.963022384,-1722.879297765,-1731.769217768,-1605.6512039301 -gdb_74062,NC1=CC(=O)C(C1)C#C,2.77285,1.286,0.94207,6.2045,80.94,-0.2204,-0.0163,0.2041,1212.2343,0.123841,-400.761291,-400.752629,-400.751684,-400.79488,32.622,-1683.9429918241,-1692.728745333,-1701.618037827,-1575.513829187 -gdb_74063,NC1=CC(=O)C(C1)C#N,2.75752,1.3022,0.9503,8.3986,75.89,-0.2419,-0.0321,0.2099,1181.5343,0.113602,-416.869479,-416.861159,-416.860215,-416.9029,30.528,-1603.2277641721,-1611.338945506,-1619.635869504,-1501.07055399 -gdb_74064,CC1=CC(=N)N(C1)C=O,3.51105,1.18271,0.89451,6.6839,80.89,-0.239,-0.0369,0.2022,1265.2507,0.136115,-418.056726,-418.048156,-418.047211,-418.09021,31.076,-1720.384321981,-1730.115731553,-1739.598020052,-1604.8956830941 -gdb_74065,CC1=CC(=O)C(C1)C=O,2.2881,1.42405,0.9724,3.7041,77.58,-0.2439,-0.0519,0.192,1213.8385,0.134617,-421.885342,-421.876688,-421.875744,-421.91932,31.188,-1773.7144293641,-1783.393755689,-1792.876671697,-1658.8959700891 -gdb_74066,CC1=CC(=O)N(C1)C=N,3.54339,1.18418,0.89745,6.314,80.5,-0.2354,-0.0369,0.1985,1269.1918,0.136101,-418.059098,-418.050403,-418.049459,-418.092792,31.225,-1721.872773329,-1731.5257442761,-1741.0086602841,-1606.515911332 -gdb_74067,CC1=CC(=O)N(C1)C=O,3.56728,1.18403,0.89889,7.1223,75.28,-0.2453,-0.0494,0.1959,1244.8224,0.123746,-437.959547,-437.951063,-437.950119,-437.992992,30.245,-1671.674563365,-1680.571385967,-1689.46130597,-1562.8990157601 -gdb_74068,NC1=CC(=N)N(C1)C=O,3.52551,1.204,0.9031,8.1853,78.43,-0.2227,-0.0152,0.2075,1220.5313,0.125541,-434.109651,-434.10133,-434.100385,-434.142693,30.974,-1604.991064462,-1613.989543522,-1622.878836016,-1495.602440564 -gdb_74069,NC1=CC(=O)C(C1)C=O,2.29833,1.46496,0.98997,5.4375,75.41,-0.2277,-0.0272,0.2005,1165.5071,0.124232,-437.945927,-437.937481,-437.936537,-437.979448,31.121,-1663.127890785,-1672.048558729,-1680.938478732,-1554.400033864 -gdb_74070,NC1=CC(=O)N(C1)C=N,3.55521,1.20655,0.90642,7.792,78.26,-0.2257,-0.0153,0.2104,1223.9232,0.125521,-434.113015,-434.104557,-434.103612,-434.14626,31.156,-1607.102004738,-1616.014515065,-1624.903807559,-1497.840765167 -gdb_74071,C1C(=CC(=O)N1C=O)N,3.5751,1.20773,0.90827,8.8257,73.2,-0.2358,-0.0265,0.2093,1198.9951,0.113143,-454.014584,-454.00632,-454.005375,-454.04757,30.235,-1557.606604854,-1565.752299183,-1574.048595672,-1454.920404585 -gdb_74072,CC12CC1C(N)=CC2=O,2.67785,1.53709,1.12909,5.711,81.13,-0.2142,-0.0165,0.1977,1105.8951,0.14824,-401.986881,-401.978442,-401.977498,-402.019368,32.934,-1825.16012722,-1835.862920724,-1845.938832737,-1702.6684878931 -gdb_74073,CC12NC1C(N)=CC2=O,2.72721,1.55097,1.12573,5.691,77.73,-0.2162,-0.024,0.1922,1088.8407,0.136707,-418.02198,-418.013687,-418.012743,-418.05438,32.134,-1698.580894267,-1708.486123832,-1717.96903984,-1582.412035624 -gdb_74074,CC12OC1C(N)=CC2=O,2.77273,1.55993,1.12362,5.5204,73.82,-0.2226,-0.0365,0.186,1073.3152,0.123763,-437.903853,-437.895561,-437.894617,-437.936323,31.627,-1636.7260771191,-1645.7433814491,-1654.633301452,-1527.3387082391 -gdb_74075,CC1=CC(=O)C2(C)CC12,2.67163,1.49911,1.10904,3.9481,83.27,-0.2315,-0.0425,0.189,1150.4977,0.158718,-385.928441,-385.919755,-385.918811,-385.961418,33.043,-1937.0926726041,-1948.5296516381,-1959.198559656,-1808.53113872 -gdb_74076,CC1=CC(=O)C2(C)CN12,2.71337,1.57108,1.14659,3.3257,79.95,-0.2353,-0.0443,0.191,1104.7272,0.146955,-401.971824,-401.963281,-401.962336,-402.004713,32.145,-1815.7117242071,-1826.349256775,-1836.424541279,-1693.472343498 -gdb_74077,CC1=CC(=O)C2(C)NC12,2.7178,1.51179,1.10761,4.2048,79.73,-0.2282,-0.0491,0.179,1133.0957,0.147106,-401.963706,-401.955121,-401.954177,-401.996618,32.356,-1810.6176061451,-1821.2287833351,-1831.304695348,-1688.392658143 -gdb_74078,CC1=CC(=O)C2(C)OC12,2.7616,1.51804,1.10553,3.8241,75.63,-0.2374,-0.0623,0.1752,1118.2998,0.134194,-421.844963,-421.836397,-421.835452,-421.877945,31.792,-1748.3762434531,-1758.11079057,-1767.593079069,-1632.932785214 -gdb_74079,CC1=CC(=O)C2(O)CC12,2.79242,1.51594,1.12019,3.5562,76.26,-0.2446,-0.0546,0.19,1096.902,0.135064,-421.850147,-421.841888,-421.840944,-421.882639,31.724,-1751.6292501091,-1761.556442489,-1771.039358497,-1635.87831246 -gdb_74080,NC1=CC(=O)C2(O)CC12,2.81094,1.55563,1.14062,5.7516,74.16,-0.2198,-0.0266,0.1932,1051.8312,0.124516,-437.910353,-437.902251,-437.901306,-437.942493,31.675,-1640.804885619,-1649.941416659,-1658.830709153,-1531.210438769 -gdb_74081,CC1=CC(=O)C2(C1)CC2,2.94926,1.35408,1.0133,4.0303,84.7,-0.2321,-0.0358,0.1962,1208.8541,0.1593,-385.931948,-385.923523,-385.922579,-385.964958,32.231,-1939.293346667,-1950.89410555,-1961.563013568,-1810.7525205801 -gdb_74082,CC1=CC(=O)C2(N1)CC2,2.9316,1.43097,1.04872,5.0189,81.97,-0.2106,-0.0232,0.1874,1160.854,0.14769,-401.984031,-401.975616,-401.974672,-402.01692,32.161,-1823.3717265701,-1834.08958029,-1844.165492303,-1701.1323458611 -gdb_74083,CC1=CC(=O)C2(CN2)C1,3.02422,1.36154,1.01958,3.6009,81.43,-0.2409,-0.0462,0.1947,1182.2831,0.148252,-401.973593,-401.965355,-401.964411,-402.006437,31.205,-1816.8217876281,-1827.650710441,-1837.726622454,-1694.554169014 -gdb_74084,CC1=CC(=O)C2(CO2)C1,2.97619,1.37572,1.01588,4.7207,77.52,-0.2357,-0.051,0.1848,1169.096,0.135004,-421.847976,-421.839741,-421.838797,-421.880996,30.729,-1750.2669280701,-1760.209180666,-1769.692096674,-1634.847315173 -gdb_74085,C1CC12CC(=CC2=O)N,2.96907,1.38602,1.02759,5.8247,82.44,-0.2185,-0.0092,0.2093,1162.237,0.148794,-401.990151,-401.981937,-401.980992,-402.02272,32.188,-1827.21208165,-1838.056064679,-1848.131349183,-1704.771898061 -gdb_74086,NC1=CC(=O)C2(CN2)C1,3.04737,1.39495,1.03464,5.5684,79.22,-0.2261,-0.0178,0.2083,1134.9921,0.137765,-418.033374,-418.025309,-418.024365,-418.065831,31.193,-1705.730731813,-1715.77903343,-1725.261949438,-1589.597641183 -gdb_74087,NC1=CC(=O)C2(CO2)C1,2.99406,1.41051,1.03082,6.5426,75.49,-0.2217,-0.0222,0.1995,1122.1914,0.124522,-437.907756,-437.899705,-437.898761,-437.940361,30.711,-1639.1752447461,-1648.343778745,-1657.233698748,-1529.872589581 -gdb_74088,CC12CC1C(=O)C=C2N,2.60766,1.56121,1.13687,5.9714,80.72,-0.2121,-0.016,0.1961,1098.1015,0.148248,-401.984732,-401.976345,-401.9754,-402.017096,32.953,-1823.8116103791,-1834.547034351,-1844.622318855,-1701.242787445 -gdb_74089,CC12CN1C(=O)C=C2N,2.67087,1.62626,1.16836,6.7125,76.85,-0.2238,-0.0193,0.2046,1058.8056,0.136434,-418.032349,-418.024077,-418.023133,-418.064641,32.099,-1705.0875350881,-1715.005942342,-1724.48885835,-1588.850905473 -gdb_74090,CC12NC1C(=O)C=C2N,2.65232,1.57591,1.1354,6.1011,77.35,-0.2155,-0.0238,0.1917,1080.1778,0.136759,-418.019691,-418.011465,-418.010521,-418.051977,32.1,-1697.1445261661,-1707.091798834,-1716.574714842,-1580.904131497 -gdb_74091,CC12OC1C(=O)C=C2N,2.70224,1.58731,1.13203,5.9894,73.48,-0.2224,-0.0364,0.186,1064.1914,0.123789,-437.901679,-437.893455,-437.892511,-437.934018,31.609,-1635.3618725531,-1644.421847495,-1653.311767498,-1525.892299994 -gdb_74092,CC1=CC(=O)C2CC12C,2.53586,1.54248,1.12457,4.2905,83.05,-0.2303,-0.0418,0.1885,1134.3324,0.158852,-385.92664,-385.918091,-385.917147,-385.959359,32.967,-1935.9625288951,-1947.4854766621,-1958.15438468,-1807.2390976891 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-gdb_74137,[NH3+]C1=CC(=O)NC(=O)[CH-]1,1.9802,1.76471,0.93796,12.3148,75.53,-0.1729,-0.0275,0.1453,1160.9805,0.114579,-453.968011,-453.959866,-453.958922,-454.001125,30.294,-1528.381628197,-1536.601996097,-1544.8989200951,-1425.7757490801 -gdb_74138,NC1=CC(=O)OC(=N)C1,2.07766,1.78,0.9802,5.9425,73.09,-0.239,-0.0347,0.2043,1131.7389,0.113729,-454.010409,-454.00244,-454.001495,-454.043149,30.053,-1554.986754779,-1563.317564263,-1571.613860752,-1452.146187296 -gdb_74139,CC1(CC(=O)C=C1N)C,2.46095,1.38773,1.10517,5.9189,83.85,-0.2135,-0.0079,0.2056,1180.7419,0.170466,-403.207097,-403.197709,-403.196764,-403.240948,36.238,-1963.00502925,-1974.889422201,-1986.150698715,-1827.9983504271 -gdb_74140,CC1(C(=CC(=O)N1)N)C,2.4921,1.44505,1.14266,5.867,79.44,-0.2183,0.0023,0.2206,1138.9674,0.159278,-419.27143,-419.262211,-419.261266,-419.304559,35.849,-1854.7703944031,-1865.871656122,-1876.539936631,-1725.688028049 -gdb_74141,CC1(C)OC(=N)C=C1N,2.47287,1.49493,1.16934,6.0919,81.86,-0.2119,0.0015,0.2134,1129.5474,0.158959,-419.248058,-419.238909,-419.237965,-419.281212,35.485,-1840.1042540551,-1851.249441404,-1861.918349422,-1711.037575426 -gdb_74142,CC1(C(=CC(=O)O1)N)C,2.48459,1.4954,1.17253,6.8,75.72,-0.2314,-0.0078,0.2236,1106.7044,0.146806,-439.15615,-439.147143,-439.146198,-439.18919,34.539,-1794.7020953781,-1805.047836261,-1815.1231207651,-1672.301444856 -gdb_74143,CC1(O)CC(=O)C=C1N,2.58223,1.40255,1.1186,5.2186,76.98,-0.2181,-0.0148,0.2033,1128.1676,0.147268,-439.135888,-439.127034,-439.12609,-439.168877,34.571,-1781.9875080201,-1792.42925778,-1802.505169793,-1659.554854539 -gdb_74144,CC1=CC(=N)OC1(C)C,2.40454,1.47985,1.15102,4.0277,84.89,-0.2359,-0.0197,0.2162,1166.3148,0.169604,-403.197837,-403.188464,-403.18752,-403.231405,35.567,-1957.19429591,-1969.0881014961,-1980.350005519,-1822.01003204 -gdb_74145,CC1=CC(=O)CC1(C)C,2.38092,1.3783,1.08853,4.1656,86.34,-0.2289,-0.0366,0.1923,1218.0339,0.181057,-387.147463,-387.137897,-387.136953,-387.18192,36.234,-2074.1883288881,-2086.8502054901,-2098.705105518,-1933.184546552 -gdb_74146,CC1=CC(=O)CC1(C)O,2.44812,1.39852,1.0979,4.6837,79.22,-0.2334,-0.041,0.1924,1169.9206,0.157135,-423.074143,-423.064764,-423.063819,-423.108062,35.27,-1891.8461361591,-1902.8476239471,-1913.5159044561,-1763.619692081 -gdb_74147,CC1=CC(=O)NC1(C)C,2.42503,1.42753,1.12333,4.75,82.35,-0.2351,-0.0182,0.2169,1177.8627,0.169634,-403.217504,-403.207835,-403.206891,-403.252088,36.155,-1969.5355154131,-1981.243578335,-1992.505482358,-1834.9888006871 -gdb_74148,CC1=CC(=O)OC1(C)C,2.41923,1.47935,1.15456,5.3472,78.53,-0.2589,-0.0334,0.2255,1143.9655,0.157491,-423.100222,-423.091003,-423.090058,-423.13371,34.56,-1908.21094337,-1919.3128325981,-1929.9811131071,-1779.7140429131 -gdb_74149,CC1=CC(=N)OC11CC1,2.70357,1.54069,1.07188,4.7065,84.1,-0.2236,-0.0256,0.1981,1137.981,0.147643,-401.967184,-401.958997,-401.958053,-401.999771,31.691,-1812.800082447,-1823.6610082191,-1833.736920232,-1690.3711940201 -gdb_74150,CC1=CC(=O)CC12CC2,2.73668,1.40945,1.01671,4.3193,85.02,-0.2284,-0.0364,0.1919,1188.6264,0.159081,-385.927212,-385.918769,-385.917825,-385.960413,32.454,-1936.321464043,-1947.9109277641,-1958.579835782,-1807.9004921751 -gdb_74151,CC1=CC(=O)CC11CN1,2.78513,1.41743,1.02024,4.5674,81.62,-0.2325,-0.0452,0.1873,1164.7982,0.14776,-401.967506,-401.959171,-401.958226,-402.000757,31.566,-1813.0021403451,-1823.7701947851,-1833.845479289,-1690.9899178941 -gdb_74152,CC1=CC(=O)CC11CO1,2.84904,1.42165,1.02528,3.5203,77.43,-0.24,-0.0505,0.1895,1143.5328,0.134977,-421.850901,-421.842699,-421.841755,-421.883853,30.856,-1752.1023918951,-1762.065352288,-1771.548268296,-1636.640108386 -gdb_74153,CC1=CC(=O)NC12CC2,2.75171,1.47343,1.04583,4.889,81.34,-0.2291,-0.0212,0.2078,1149.6447,0.147525,-401.99247,-401.983891,-401.982947,-402.025958,32.421,-1828.6672750211,-1839.2822172651,-1849.358129278,-1706.8037722031 -gdb_74154,CC1=CC(=O)OC12CC2,2.71928,1.53858,1.07311,5.3923,77.64,-0.252,-0.0365,0.2155,1115.7737,0.135534,-421.873486,-421.865457,-421.864513,-421.905996,30.663,-1766.2746826601,-1776.34620211,-1785.829118118,-1650.5350401731 -gdb_74155,NC1=CC(=N)OC11CC1,2.79756,1.55164,1.08571,5.9664,80.9,-0.2087,-0.0042,0.2045,1102.2856,0.136943,-418.019963,-418.01202,-418.011076,-418.052093,31.587,-1697.315208614,-1707.440066329,-1716.922982337,-1580.976922541 -gdb_74156,C1CC12CC(=O)C=C2N,2.84915,1.41704,1.03014,5.916,82.31,-0.2145,-0.0104,0.204,1152.3247,0.148591,-401.985333,-401.97714,-401.976196,-402.017947,32.346,-1824.188743288,-1835.0459040061,-1845.121816019,-1701.776797604 -gdb_74157,NC1=CC(=O)CC11CN1,2.90608,1.42464,1.03406,6.1805,78.88,-0.221,-0.0219,0.1991,1128.4178,0.137423,-418.024844,-418.016864,-418.01592,-418.057318,31.28,-1700.378080043,-1710.479719925,-1719.962635933,-1584.255657066 -gdb_74158,NC1=CC(=O)CC11CO1,2.99719,1.42654,1.04369,4.6958,74.98,-0.2266,-0.0255,0.2011,1103.8299,0.125035,-437.910909,-437.90319,-437.902246,-437.943048,30.199,-1641.153780623,-1650.53064761,-1659.420567613,-1531.558706264 -gdb_74159,C1CC12C(=CC(=O)N2)N,2.84484,1.48783,1.06238,5.8541,78.16,-0.2198,-0.0036,0.2162,1111.6556,0.137168,-418.045119,-418.037022,-418.036078,-418.077326,32.06,-1713.100825018,-1723.129046347,-1732.611962355,-1596.810857138 -gdb_74160,C1CC12C(=CC(=O)O2)N,2.81614,1.54957,1.08712,6.7173,74.54,-0.2309,-0.014,0.2169,1079.8173,0.124835,-437.928056,-437.920263,-437.919319,-437.960083,30.614,-1651.9136774461,-1661.244108767,-1670.13402877,-1542.248322079 -gdb_74161,CC1=CC(=N)OC1C#C,2.55661,1.43051,0.99904,3.6446,80.97,-0.2484,-0.0297,0.2187,1174.7187,0.123165,-400.741815,-400.733311,-400.732366,-400.775033,31.629,-1671.72162654,-1680.6065264711,-1689.495818965,-1563.0596580641 -gdb_74162,CC1=CC(=[NH2+])O[C-]1C#N,2.77283,1.34117,0.90976,6.2051,80.18,-0.2069,-0.0203,0.1866,1215.5371,0.112999,-416.862318,-416.853766,-416.852822,-416.895499,31.229,-1598.7341722231,-1606.6997714691,-1614.996695467,-1496.426359881 -gdb_74163,CC1=CC(=O)CC1C#C,2.67802,1.293,0.93973,3.6646,82.61,-0.2373,-0.0445,0.1928,1231.4037,0.134366,-384.702336,-384.693528,-384.692584,-384.736206,32.631,-1795.5523700731,-1805.1356875211,-1814.618603529,-1680.922163498 -gdb_74164,CC1=CC(=O)CC1C#N,2.69806,1.29923,0.94298,3.3601,77.42,-0.2546,-0.0612,0.1934,1204.3179,0.12411,-400.80905,-400.800614,-400.79967,-400.842691,30.54,-1713.9121941551,-1722.839764698,-1731.729684701,-1605.515661986 -gdb_74165,CC1=CC(=O)NC1C#C,2.51576,1.40531,0.99093,4.2884,78.12,-0.2454,-0.029,0.2165,1178.0648,0.123333,-400.76579,-400.757094,-400.75615,-400.799233,32.177,-1686.766154815,-1695.530573018,-1704.420493021,-1578.2453758641 -gdb_74166,CC1=CC(=O)OC1C#C,2.5812,1.42753,0.99988,5.1786,74.49,-0.2692,-0.0441,0.2251,1153.1436,0.111026,-420.643473,-420.635121,-420.634176,-420.67662,30.631,-1622.282074957,-1630.3738035121,-1638.6701000011,-1520.3131174751 -gdb_74167,NC1=CC(=N)OC1C#C,2.70777,1.41847,1.003,4.9958,78.38,-0.2205,-0.0078,0.2127,1142.8379,0.112675,-416.795733,-416.787544,-416.786599,-416.828462,31.336,-1556.951485458,-1565.144870471,-1573.44116696,-1454.360039048 -gdb_74168,NC1=CC(=O)CC1C#C,2.9059,1.27332,0.93815,5.3824,80.56,-0.2229,-0.0175,0.2054,1201.8158,0.12425,-400.762376,-400.753966,-400.753021,-400.795505,32.179,-1684.623839089,-1693.567724866,-1702.45701736,-1575.906022312 -gdb_74169,NC1=CC(=O)CC1C#N,2.90111,1.28431,0.94375,4.0833,75.43,-0.2394,-0.0342,0.2052,1173.6137,0.113844,-416.868634,-416.860533,-416.859589,-416.901656,30.228,-1602.697519067,-1610.946124872,-1619.24304887,-1500.289932794 -gdb_74170,NC1=CC(=O)NC1C#C,2.60785,1.41176,1.00551,5.572,75.58,-0.2285,-0.0083,0.2202,1140.1805,0.112982,-416.82034,-416.812019,-416.811075,-416.853156,31.768,-1572.392599421,-1580.503153246,-1588.800077244,-1469.855746294 -gdb_74171,NC1=CC(=O)OC1C#C,2.73979,1.41513,1.00438,6.6145,72.04,-0.2414,-0.02,0.2214,1120.7215,0.100583,-436.699916,-436.691885,-436.690941,-436.732545,30.354,-1509.0963941,-1516.500372791,-1524.204300784,-1413.179760923 -gdb_74172,CC1=CC(=[NH2+])O[C-]1C=O,2.25135,1.4968,0.90473,5.3801,81.27,-0.2037,-0.0347,0.169,1235.3222,0.123788,-437.938676,-437.929954,-437.92901,-437.972135,31.876,-1658.577823026,-1667.3252984861,-1676.215218489,-1549.811060547 -gdb_74173,CC1=CC(=O)CC1C=O,2.79157,1.23821,0.93156,2.1127,77.9,-0.245,-0.0595,0.1856,1229.9813,0.134356,-421.881338,-421.872542,-421.871598,-421.915861,31.428,-1771.2018833281,-1780.792103375,-1790.275019383,-1656.725416458 -gdb_74174,NC1=CC(=[NH2+])O[C-]1C=O,2.32125,1.49045,0.90895,6.3229,78.18,-0.1942,-0.0217,0.1725,1203.8603,0.113048,-453.988312,-453.979898,-453.978954,-454.021048,31.785,-1541.120688406,-1549.172256385,-1557.469180383,-1438.277610887 -gdb_74175,NC1=CC(=O)CC1C=O,3.2356,1.21469,0.93598,3.5471,75.04,-0.227,-0.0545,0.1725,1191.9365,0.124269,-437.943306,-437.934987,-437.934043,-437.976944,30.76,-1661.4831896961,-1670.483551283,-1679.373471286,-1552.828751328 -gdb_74176,[NH3+]C1=CC(=O)O[C-]1C=O,2.42407,1.42469,0.90174,13.0488,79.95,-0.1773,-0.0389,0.1384,1188.4085,0.100611,-473.805098,-473.797031,-473.796087,-473.837935,29.277,-1438.4231929751,-1445.8039538331,-1453.5078818261,-1342.3810579981 -gdb_74177,CC1=CC(=N)OC2CC12,2.49374,1.66328,1.08858,3.8662,82.67,-0.2305,-0.0254,0.2051,1120.7086,0.148736,-401.964042,-401.956141,-401.955197,-401.996435,30.76,-1810.828449169,-1821.868842515,-1831.944754528,-1688.2778239961 -gdb_74178,CC1=CC(=O)CC2CC12,2.34964,1.62637,1.07333,4.1351,84.15,-0.2296,-0.0423,0.1873,1151.2945,0.160255,-385.927125,-385.919024,-385.91808,-385.959759,31.517,-1936.26687076,-1948.070942559,-1958.739850577,-1807.4901012891 -gdb_74179,CC1=CC(=O)CC2CN12,2.55632,1.60728,1.05372,3.803,81.56,-0.23,-0.0429,0.1871,1132.2715,0.148181,-401.964185,-401.956006,-401.955062,-401.997857,30.783,-1810.9181829561,-1821.7841288,-1831.860040813,-1689.170141794 -gdb_74180,CC1=CC(=O)CC2NC12,2.37943,1.64413,1.07761,4.91,80.58,-0.2323,-0.0455,0.1867,1130.723,0.148715,-401.966478,-401.958472,-401.957528,-401.999163,30.739,-1812.3570610931,-1823.331565994,-1833.407478007,-1689.989668548 -gdb_74181,CC1=CC(=O)CC2OC12,2.41253,1.65289,1.08362,3.9546,76.56,-0.2411,-0.0574,0.1837,1110.1825,0.135851,-421.848967,-421.84104,-421.840096,-421.881615,30.027,-1750.8887894891,-1761.0243148571,-1770.5072308651,-1635.235743244 -gdb_74182,CC1=CC(=O)CN2CC12,2.40535,1.66097,1.09224,3.7279,80.96,-0.2188,-0.0515,0.1673,1118.3929,0.148258,-401.959119,-401.951106,-401.950162,-401.991704,30.736,-1807.7392223621,-1818.7093347,-1828.785246713,-1685.3090789171 -gdb_74183,CC1=CC(=O)NC2CC12,2.44141,1.64757,1.06997,4.5139,79.94,-0.2327,-0.0254,0.2074,1128.6205,0.149313,-401.992377,-401.984413,-401.983469,-402.024759,31.037,-1828.608916684,-1839.6097769631,-1849.685688976,-1706.0513889121 -gdb_74184,CC1=CC(=O)OC2CC12,2.50238,1.66455,1.09034,5.3331,76.29,-0.2541,-0.0404,0.2137,1100.1108,0.136495,-421.864874,-421.857118,-421.856174,-421.897158,29.831,-1760.870575152,-1771.1134045591,-1780.5963205671,-1644.989115631 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-gdb_74245,CC1=CC(C#C)C2NC12,3.17599,1.26622,1.04142,2.1,84.06,-0.2289,0.0144,0.2433,1191.5709,0.147324,-364.7604,-364.752019,-364.751075,-364.793212,32.416,-1819.7171141541,-1830.4569306891,-1840.532842702,-1697.6854389241 -gdb_74246,CC1=CC(C#C)C2OC12,3.23286,1.27395,1.05042,2.1333,79.96,-0.2424,0.001,0.2434,1170.1235,0.134516,-384.643551,-384.635244,-384.6343,-384.676378,31.674,-1758.6642535081,-1768.5619529651,-1778.044868973,-1643.3795550461 -gdb_74247,CC1=CC(C#C)N2CC12,3.2437,1.2898,1.07154,1.8835,83.73,-0.2231,0.0114,0.2345,1167.5982,0.14689,-364.758421,-364.750054,-364.749109,-364.791171,32.336,-1818.4752738431,-1829.2238755041,-1839.299160008,-1696.4046930551 -gdb_74248,CC1=CC(C#N)C2CC12,3.11364,1.27283,1.0453,4.55,81.87,-0.2436,0.0031,0.2467,1179.0526,0.148596,-364.832869,-364.824752,-364.823808,-364.865546,31.075,-1865.1920638751,-1876.0975427861,-1886.173454799,-1743.0756749301 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-gdb_74277,CC1=CC(OC1=O)(C)C,2.70285,1.32896,1.11164,4.4887,78.98,-0.2623,-0.0326,0.2296,1192.5985,0.157386,-423.101073,-423.091771,-423.090827,-423.134806,34.631,-1908.7449535291,-1919.7947595101,-1930.463667528,-1780.4017927771 -gdb_74278,CC1=CC(C)(O)CC1=O,2.70061,1.2513,1.0443,3.803,79.43,-0.2388,-0.0433,0.1954,1227.257,0.156997,-423.074603,-423.065103,-423.064159,-423.108977,35.33,-1892.1347902991,-1903.0603494981,-1913.7292575161,-1764.193862816 -gdb_74279,CC1=CC(CCC1)(C)C,2.31445,1.30005,1.04278,0.31,96.05,-0.2264,0.0346,0.261,1338.1326,0.229072,-352.394828,-352.385003,-352.384059,-352.428585,38.905,-2365.4027056081,-2381.4568958641,-2395.683779912,-2197.4737671001 -gdb_74280,CC1=CC(COC1)(C)C,2.42221,1.33244,1.07845,1.2304,89.02,-0.2349,0.0265,0.2614,1274.8553,0.20502,-388.312393,-388.302751,-388.301807,-388.346039,37.386,-2177.3407683441,-2191.7320597501,-2204.772951788,-2022.4571144371 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-gdb_74401,CC1=CC2(C)CC1(O)C2,2.74133,1.48997,1.1519,1.3147,84.37,-0.2155,0.0212,0.2368,1153.9323,0.181008,-387.072576,-387.063484,-387.06254,-387.105485,35.917,-2027.1960624051,-2040.1553782731,-2052.010278301,-1885.2208961371 -gdb_74402,CC1=CC2(O)CC1(C)C2,2.69559,1.49404,1.14564,1.5668,83.93,-0.2155,0.0204,0.2359,1150.329,0.181089,-387.071497,-387.062495,-387.061551,-387.104252,35.869,-2026.5189801941,-2039.5347718721,-2051.3896719,-1884.44717754 -gdb_74403,CC1=CC2(O)CC1(O)C2,2.77052,1.50695,1.16283,1.6309,76.61,-0.2209,0.0157,0.2366,1098.7358,0.157459,-422.996659,-422.987877,-422.986933,-423.029278,34.736,-1843.2242288031,-1854.6003394641,-1865.2692474821,-1714.182023025 -gdb_74404,CC1=CC2(C)CC1C2=O,2.57857,1.49054,1.26877,2.5132,82.47,-0.2319,0.0086,0.2404,1105.0529,0.158142,-385.895912,-385.887276,-385.886332,-385.928839,33.007,-1916.6804323431,-1928.1487868271,-1938.817694845,-1788.0875230091 -gdb_74405,CC1=CC2(C)NC1C2=O,2.60104,1.51646,1.27989,3.2093,78.86,-0.2309,0.0022,0.2331,1080.9994,0.146766,-401.935594,-401.92709,-401.926146,-401.968426,32.266,-1792.977073137,-1803.6390785561,-1813.714990569,-1670.7019244151 -gdb_74406,CC1=CC2(C)OC1C2=O,2.63982,1.52647,1.26075,2.4941,75.22,-0.2481,-0.0022,0.246,1071.1467,0.133781,-421.815323,-421.806797,-421.805853,-421.848336,31.763,-1729.776876693,-1739.5365241701,-1749.0194401781,-1614.3528712331 -gdb_74407,CC1=CC2(O)CC1C2=O,2.58742,1.51531,1.27927,2.3599,74.88,-0.2302,0.0022,0.2324,1055.624,0.134287,-421.818586,-421.81008,-421.809136,-421.851665,31.959,-1731.8244385601,-1741.5966362171,-1751.0795522251,-1616.4418486941 -gdb_74408,CC1=CC2(C)CC1C=C2,2.86641,1.53914,1.28942,0.282,87.56,-0.2104,0.0033,0.2136,1098.823,0.183156,-349.959349,-349.951205,-349.95026,-349.991296,33.386,-2092.820953625,-2106.3757755341,-2118.230048053,-1950.498147371 -gdb_74409,CC1=CC2(C)OC1C=C2,2.99676,1.57555,1.32404,1.7029,79.64,-0.2099,-0.0104,0.1995,1050.7142,0.158576,-385.876764,-385.868747,-385.867802,-385.908673,32.298,-1904.664890011,-1916.5216725661,-1927.189953075,-1775.4331765151 -gdb_74410,CC1=CC2(O)CC1C=C2,2.92325,1.55314,1.3026,1.662,79.9,-0.2167,-0.0015,0.2152,1047.1963,0.159674,-385.884616,-385.876829,-385.875884,-385.916215,32.131,-1909.592090679,-1921.593200304,-1932.261480813,-1780.1658493931 -gdb_74411,CC12CC1(C)N=C(N)O2,2.63537,1.55956,1.18641,1.6253,76.74,-0.2134,0.0562,0.2696,1108.2128,0.158932,-419.230099,-419.221277,-419.220333,-419.2628,34.455,-1828.8348199241,-1840.1852027161,-1850.854110734,-1699.4838797181 -gdb_74412,CC1=CC2(C)CC2(C)C1,2.6126,1.36523,1.07737,0.2433,92.5,-0.2125,0.0295,0.242,1262.1374,0.204643,-351.175813,-351.166227,-351.165282,-351.209278,37.446,-2228.311441887,-2242.7385013061,-2255.778765835,-2073.570232523 -gdb_74413,CC1=CC2(C)CC2(O)C1,2.69908,1.36922,1.08908,1.4421,85.21,-0.2128,0.0244,0.2373,1211.2521,0.181149,-387.099736,-387.090513,-387.089569,-387.132837,36.161,-2044.2392068451,-2057.1163190341,-2068.971219062,-1902.3845223051 -gdb_74414,CC1=CC2(C)NC2(C)C1,2.67413,1.38016,1.0736,1.4992,88.98,-0.2159,0.0248,0.2407,1242.9352,0.19319,-367.218576,-367.209151,-367.208207,-367.251903,36.688,-2106.54143791,-2120.1803460251,-2132.628242058,-1958.0910062711 -gdb_74415,CC1=CC2(C)OC2(C)C1,2.71956,1.3921,1.06917,1.883,84.87,-0.229,0.0131,0.2421,1227.2289,0.180224,-387.107021,-387.097595,-387.096651,-387.140446,36.201,-2048.81060991,-2061.5603377721,-2073.4152378,-1907.1592382861 -gdb_74416,CC1=CC2(O)CC2(C)C1,2.72046,1.366,1.09254,1.2696,84.98,-0.2163,0.0253,0.2416,1210.1753,0.181042,-387.098924,-387.089625,-387.088681,-387.132119,36.278,-2043.7296695371,-2056.5590910421,-2068.41399107,-1901.933970843 -gdb_74417,CC1=CC2(O)CC2(O)C1,2.85319,1.36939,1.11828,1.9707,77.43,-0.2216,0.0187,0.2403,1152.7142,0.157531,-423.021595,-423.012692,-423.011748,-423.054377,34.938,-1858.8717932271,-1870.1719752991,-1880.8408833171,-1729.931871416 -gdb_74418,CC1=NC2(C)CC2(C)O1,2.61182,1.52807,1.16973,1.2674,80.21,-0.2327,0.0273,0.26,1149.1361,0.169279,-403.175039,-403.165833,-403.164889,-403.208359,34.948,-1942.8883457281,-1954.8869453171,-1966.14884934,-1807.548459626 -gdb_74419,CC12CC1C(=O)C(N)=N2,2.90276,1.49679,1.16017,0.9149,75.97,-0.2262,-0.0534,0.1728,1081.3204,0.136431,-418.040739,-418.032542,-418.031597,-418.072964,32.056,-1710.352335598,-1720.317806027,-1729.800094526,-1594.0736628801 -gdb_74420,CC1=CC2(C)CC2C1=O,2.84491,1.40603,1.09609,3.3612,83.04,-0.2331,-0.0435,0.1896,1168.6023,0.158679,-385.926591,-385.917873,-385.916928,-385.959716,33.114,-1935.931780954,-1947.3486797001,-1958.016960209,-1807.4631184021 -gdb_74421,CC1=CC2(C)CN2C1=O,2.89667,1.48471,1.12704,4.181,79.37,-0.2461,-0.0453,0.2008,1123.5141,0.146934,-401.975458,-401.966894,-401.96595,-402.008472,32.16,-1817.9920919131,-1828.6164467921,-1838.692358805,-1695.8311498291 -gdb_74422,CC1=CC2(C)NC2C1=O,2.9152,1.41401,1.09294,3.6788,79.28,-0.2297,-0.0508,0.1789,1150.7045,0.147035,-401.961616,-401.952992,-401.952047,-401.994685,32.441,-1809.306112335,-1819.8928166741,-1829.968101178,-1687.1796832461 -gdb_74423,CC1=CC2(C)OC2C1=O,2.97358,1.42071,1.08981,3.3808,75.05,-0.2403,-0.0647,0.1756,1134.2896,0.134126,-421.842998,-421.834408,-421.833463,-421.876098,31.864,-1747.1431882681,-1756.8626751691,-1766.344963668,-1631.7737760911 -gdb_74424,CC1=CC2(O)CC2C1=O,2.90302,1.41701,1.09917,3.8515,75.38,-0.2372,-0.0498,0.1874,1117.9868,0.1348,-421.845775,-421.837309,-421.836365,-421.878695,32.052,-1748.8857807611,-1758.683078778,-1768.165994786,-1633.403416964 -gdb_74425,CC1=CC2(C)CC2CC1,2.56745,1.40723,1.05964,0.2862,92.68,-0.2122,0.0295,0.2417,1256.9907,0.206646,-351.176278,-351.16733,-351.166386,-351.209153,35.784,-2228.6032335721,-2243.4306437331,-2256.471535771,-2073.4917938981 -gdb_74426,CC1=CC2(C)CC2OC1,2.66703,1.44104,1.0881,1.1237,85.61,-0.213,0.0213,0.2343,1201.7766,0.182115,-387.08866,-387.079811,-387.078867,-387.121597,34.55,-2037.2889171611,-2050.4007177161,-2062.255617744,-1895.3313211451 -gdb_74427,CC1=CC2(C)NC2CC1,2.58877,1.40071,1.06533,1.5319,89.09,-0.225,0.0246,0.2495,1239.2053,0.195117,-367.216273,-367.207375,-367.206431,-367.24934,35.019,-2105.096284683,-2119.0658900411,-2131.513786074,-1956.4827007041 -gdb_74428,CC1=CC2(C)OC2CC1,2.66819,1.44214,1.06495,1.806,85.12,-0.2273,0.0114,0.2386,1212.4472,0.182328,-387.107164,-387.09839,-387.097446,-387.140003,34.356,-2048.9003436971,-2062.0592074271,-2073.914107455,-1906.881251799 -gdb_74429,CC1=CC2(O)CC2CC1,2.6097,1.3946,1.07642,1.1992,85.24,-0.2234,0.0226,0.246,1209.4482,0.182741,-387.09603,-387.087242,-387.086297,-387.128964,34.744,-2041.913658491,-2055.0637370951,-2066.918009614,-1899.954179948 -gdb_74430,CC1=CC2(O)CC2OC1,2.73022,1.43736,1.10279,1.8199,78.4,-0.2284,0.0138,0.2422,1152.5133,0.158292,-423.010774,-423.002157,-423.001213,-423.043578,33.423,-1852.0815183381,-1863.561167984,-1874.2300760021,-1723.1554017251 -gdb_74431,CC1=NC2(C)CC2CO1,2.74186,1.51382,1.14063,1.5502,81.18,-0.225,0.0261,0.2511,1146.71,0.170934,-403.166414,-403.157724,-403.15678,-403.199351,33.416,-1937.476080603,-1949.798474836,-1961.060378859,-1801.895858554 -gdb_74432,CC1=CC2(C)CC3C1C23,2.90356,1.55551,1.25626,0.2917,87.82,-0.2103,0.0273,0.2376,1104.7988,0.182987,-349.941205,-349.933135,-349.93219,-349.973106,33.024,-2081.4354303291,-2095.0366879041,-2106.890960423,-1939.083758661 -gdb_74433,CC1=CC2(C)CC3C1N23,3.00939,1.57041,1.28149,1.7149,83.87,-0.2072,0.0134,0.2206,1075.9955,0.171378,-365.988539,-365.980548,-365.979604,-366.020437,32.169,-1962.5337699911,-1975.2954205241,-1986.557324547,-1826.5575897631 -gdb_74434,CC1=CC2(C)CN3C1C23,2.95439,1.57927,1.26322,1.5666,84.12,-0.2197,0.0122,0.2319,1081.1441,0.171211,-365.97825,-365.970237,-365.969293,-366.010175,32.25,-1956.0773298901,-1968.8251752251,-1980.087079248,-1820.1180924051 -gdb_74435,CC1=CC2(C)OC3C1C23,3.12203,1.56852,1.28628,1.4956,80.59,-0.2202,0.0114,0.2316,1055.3385,0.158453,-385.861296,-385.853381,-385.852436,-385.893138,31.888,-1894.958580799,-1906.8793692721,-1917.547649781,-1765.6848242001 -gdb_74436,CC1=CC2(O)CC3C1C23,2.96173,1.57289,1.2666,1.4968,80.43,-0.2188,0.0183,0.2371,1053.7126,0.159495,-385.867598,-385.859874,-385.85893,-385.899192,31.751,-1898.913142517,-1910.953785209,-1921.622693227,-1769.4837636861 -gdb_74437,CC1=CC2(O)CN3C1C23,3.00995,1.59807,1.27443,2.488,76.8,-0.2239,0.0026,0.2265,1029.8624,0.147674,-401.903652,-401.895985,-401.895041,-401.935258,30.996,-1772.9331806591,-1784.120411111,-1794.196323124,-1649.888705903 -gdb_74438,CC1=CC2(C)CC1CO2,2.87628,1.51486,1.29206,1.6229,83.64,-0.2276,0.0197,0.2473,1097.4118,0.183181,-387.107102,-387.098866,-387.097921,-387.139226,33.201,-2048.8614381391,-2062.3579017111,-2074.21217423,-1906.3936773061 -gdb_74439,CC1=CC2(C)CCC1C2,2.68992,1.50154,1.25932,0.3095,90.67,-0.2211,0.0315,0.2526,1148.4636,0.207523,-351.185372,-351.176923,-351.175978,-351.217623,34.551,-2234.309800418,-2249.4503375701,-2262.490602099,-2078.8067951281 -gdb_74440,CC1=CC2(C)CCC1O2,2.81036,1.54043,1.29022,1.592,83.14,-0.2308,0.0228,0.2536,1099.4512,0.183359,-387.110522,-387.102248,-387.101304,-387.142723,33.221,-2051.0075189191,-2064.4801371491,-2076.335037177,-1908.5880762791 -gdb_74441,CC1=CC2(C)COC1C2,2.79992,1.52673,1.28273,1.4144,83.59,-0.2304,0.0187,0.2491,1101.7593,0.183326,-387.103442,-387.095193,-387.094249,-387.135598,33.135,-2046.564755199,-2060.0530611541,-2071.907961182,-1904.1170746541 -gdb_74442,CC1=CC2(C)COC1O2,2.94176,1.56867,1.31772,1.7897,75.98,-0.236,0.0107,0.2467,1051.3755,0.159146,-423.032144,-423.024088,-423.023143,-423.064235,31.755,-1865.4913856681,-1877.3230678631,-1887.991348372,-1736.1178551381 -gdb_74443,CC1=CC2(C)OCC1O2,3.0337,1.54662,1.32416,1.8405,75.99,-0.2324,0.011,0.2434,1049.5553,0.159005,-423.034392,-423.026326,-423.025382,-423.066489,31.823,-1866.9020259001,-1878.727433005,-1889.396341023,-1737.532260424 -gdb_74444,CC1=CC2(O)CCC1C2,2.73884,1.51212,1.27126,1.6148,82.9,-0.2267,0.0273,0.254,1097.6189,0.183853,-387.109608,-387.101374,-387.100429,-387.141716,33.478,-2050.433975693,-2063.9316942831,-2075.785966802,-1907.956174716 -gdb_74445,CC1=CC2(O)COC1C2,2.85251,1.54061,1.29691,2.3717,76.14,-0.2345,0.0104,0.245,1049.8691,0.159819,-423.02737,-423.019435,-423.018491,-423.05924,31.934,-1862.4956577021,-1874.403268486,-1885.072176504,-1732.983447683 -gdb_74446,CC12CCC1OC(N)=N2,2.77733,1.53318,1.25768,1.375,76.14,-0.2183,0.0585,0.2769,1074.1119,0.160564,-419.233128,-419.224877,-419.223933,-419.265814,32.414,-1830.7355446851,-1842.4442351161,-1853.113143134,-1701.375191844 -gdb_74447,CC1=CC2(C)CCC2C1,2.61992,1.37354,1.16527,0.3198,91.95,-0.2251,0.0325,0.2576,1217.9119,0.206239,-351.175931,-351.167003,-351.166059,-351.209014,35.363,-2228.385487949,-2243.2254482901,-2256.266340328,-2073.4045701471 -gdb_74448,CC1=CC2(C)COC2C1,2.69761,1.40389,1.16726,1.7104,84.89,-0.2328,0.0249,0.2578,1174.8283,0.182446,-387.09927,-387.090601,-387.089656,-387.132183,33.644,-2043.9467876511,-2057.1715398261,-2069.025812345,-1901.9741314191 -gdb_74449,CC1=CC2(C)OCC2C1,2.79768,1.3745,1.17022,2.0613,84.47,-0.2307,0.0199,0.2506,1174.6838,0.182371,-387.101869,-387.093172,-387.092228,-387.134846,33.752,-2045.5776835421,-2058.7848654651,-2070.639765493,-1903.645187886 -gdb_74450,CC1=CC2(O)CCC2C1,2.70605,1.38252,1.16564,1.913,84.64,-0.2348,0.0179,0.2528,1171.4997,0.182836,-387.104661,-387.096089,-387.095144,-387.137373,34.107,-2047.3296886701,-2060.6153092181,-2072.469581737,-1905.2309031291 -gdb_74451,CC1=CC2(O)COC2C1,2.77663,1.41463,1.16782,2.7102,77.69,-0.2416,0.0091,0.2508,1128.5357,0.15896,-423.02582,-423.017493,-423.016549,-423.058407,32.406,-1861.5230187521,-1873.184646008,-1883.8535540261,-1732.460732686 -gdb_74452,CC1=NC2(C)CCC2O1,2.75154,1.50541,1.23782,1.0517,79.58,-0.2357,0.0288,0.2645,1114.2396,0.170909,-403.176836,-403.168226,-403.167282,-403.210019,32.881,-1944.015979401,-1956.3885743541,-1967.650478377,-1808.590124566 -gdb_74453,CC1=CC2(CC1C2)C#C,3.86887,1.17441,1.05112,1.0783,88.75,-0.2201,0.0167,0.2367,1204.1008,0.158848,-348.69787,-348.689666,-348.688722,-348.730185,32.879,-1929.0831477281,-1940.8232136091,-1951.492121627,-1800.3622265581 -gdb_74454,CC1=CC2(CC1C2)C#N,3.86837,1.18032,1.05619,4.7278,82.83,-0.2386,-0.0006,0.238,1175.0355,0.148718,-364.805993,-364.798162,-364.797218,-364.838129,30.718,-1848.3271319911,-1859.4120784761,-1869.487990489,-1725.8712606771 -gdb_74455,CC1=CC2(CC1N2)C#N,4.01032,1.18996,1.06899,4.7037,79.23,-0.2473,-0.0075,0.2398,1150.2856,0.137022,-380.835643,-380.827896,-380.826952,-380.867753,30.054,-1718.3286024971,-1728.5770794851,-1738.059995493,-1602.2337899161 -gdb_74456,CC1=CC2(CC1O2)C#C,4.09637,1.19379,1.07279,2.0568,80.9,-0.2315,0.0012,0.2326,1158.5832,0.134328,-384.6117,-384.603637,-384.602692,-384.643994,31.625,-1738.677464349,-1748.7282760021,-1758.210564501,-1623.0583035901 -gdb_74457,CC1=CC2(CC1O2)C#N,4.10021,1.19925,1.07753,5.1706,75.13,-0.2511,-0.0181,0.233,1130.7262,0.12399,-400.716174,-400.708457,-400.707513,-400.748299,29.592,-1655.6316682711,-1665.0104177851,-1673.900337788,-1546.283832458 -gdb_74458,CC1=CC2(CC1C2)C=O,3.27308,1.25223,1.05679,3.0461,82.24,-0.2251,-0.0253,0.1998,1187.1985,0.158879,-385.874385,-385.866169,-385.865224,-385.907278,31.605,-1903.1720461001,-1914.9039543641,-1925.572234873,-1774.5578014601 -gdb_74459,CC1=CC2(CC1N2)C=O,3.96143,1.15269,1.06563,2.5134,78.51,-0.237,-0.0329,0.2041,1177.6107,0.14719,-401.905266,-401.897054,-401.89611,-401.938378,31.023,-1773.945980185,-1784.7912182321,-1794.867130245,-1651.8465339831 -gdb_74460,CC1=CC2(CC1O2)C=O,3.52942,1.24804,1.07752,2.9322,74.36,-0.2381,-0.0389,0.1991,1145.6031,0.134259,-421.789199,-421.781063,-421.780119,-421.822095,30.525,-1713.3838315771,-1723.3882075641,-1732.8711235721,-1597.8864075641 -gdb_74461,CC1=CC2(CC2)C(=O)C1,2.89289,1.35582,1.00721,2.7666,84.69,-0.2277,-0.0128,0.2148,1216.4107,0.158612,-385.925018,-385.916502,-385.915558,-385.958028,32.697,-1934.9447092971,-1946.4883648611,-1957.157272879,-1806.4038832101 -gdb_74462,CC1=CC2(CC2)C(=O)N1,2.99538,1.40125,1.03817,3.4286,80.84,-0.2025,0.0029,0.2054,1170.9852,0.147959,-401.998074,-401.989666,-401.988722,-402.030814,32.257,-1832.1838354571,-1842.9060817401,-1852.981993753,-1709.8509559071 -gdb_74463,CC1=CC2(CN2)C(=O)C1,2.8693,1.37557,1.00855,4.1444,81.6,-0.2269,-0.0217,0.2053,1194.755,0.147206,-401.960129,-401.951734,-401.950789,-401.993136,31.849,-1808.373006452,-1819.103410352,-1829.178694856,-1686.2076718051 -gdb_74464,CC1=CC2(CN2)C(=O)N1,2.96916,1.42039,1.03816,4.7775,77.82,-0.2081,-0.012,0.1961,1150.6498,0.136454,-418.032326,-418.024019,-418.023075,-418.065053,31.475,-1705.0731023811,-1714.9695468201,-1724.452462828,-1589.109439181 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-gdb_74505,CC1=NC2(CC2O1)C#C,3.71283,1.25116,1.06179,1.5567,76.87,-0.2396,0.0128,0.2524,1143.4275,0.122943,-400.719948,-400.71184,-400.710896,-400.752421,31.072,-1657.999887237,-1667.1332807321,-1676.023200735,-1548.8704245561 -gdb_74506,CC1=NC2(CC2O1)C#N,3.72854,1.2572,1.06644,4.8254,71.3,-0.2683,-0.0064,0.2619,1115.4316,0.112721,-416.825931,-416.818203,-416.817259,-416.858223,28.894,-1575.9010022401,-1584.383668902,-1592.6805929,-1473.035334397 -gdb_74507,NC1=NC2(CC2N1)C#N,3.59361,1.27747,1.07038,6.5328,72.14,-0.2372,0.0195,0.2567,1097.7823,0.1149,-413.003484,-412.99593,-412.994986,-413.035273,29.623,-1526.441997878,-1535.033223597,-1543.330147595,-1422.900502842 -gdb_74508,NC1=NC2(CC2O1)C#C,3.7976,1.26607,1.07602,1.9686,73.32,-0.2225,0.0365,0.2591,1102.6938,0.112541,-416.77546,-416.767709,-416.766765,-416.807352,30.638,-1544.229995501,-1552.6982294561,-1560.995153454,-1441.113324058 -gdb_74509,NC1=NC2(CC2O1)C#N,3.80991,1.2736,1.08189,5.2452,67.84,-0.2443,0.0178,0.2621,1074.0215,0.102307,-432.882299,-432.874923,-432.873979,-432.914007,28.495,-1462.668258208,-1470.4826277851,-1478.186555778,-1365.813499076 -gdb_74510,CC1=CC2(CC2C1)C=O,2.88279,1.27423,1.00281,3.4139,83.67,-0.2295,-0.0132,0.2163,1229.2179,0.15879,-385.912946,-385.904514,-385.90357,-385.945882,32.268,-1927.369420649,-1938.9657869691,-1949.634694987,-1798.7821588961 -gdb_74511,CC1=CC2(CN2C1)C=O,2.99258,1.29145,1.01629,3.3149,79.56,-0.2268,-0.0246,0.2022,1198.764,0.146873,-401.946082,-401.937755,-401.936811,-401.978983,31.462,-1799.558387529,-1810.331462041,-1820.407374054,-1677.3265369281 -gdb_74512,CC1=CC2(NC2C1)C=O,2.99693,1.2705,1.00209,2.9332,80.69,-0.2382,-0.0279,0.2103,1210.8512,0.147266,-401.951436,-401.943182,-401.942238,-401.984225,31.41,-1802.918070715,-1813.736953384,-1823.812865397,-1680.615939106 -gdb_74513,CC1=CC2(OC2C1)C=O,3.0749,1.26681,1.00156,3.2365,75.92,-0.2486,-0.0374,0.2112,1195.6984,0.134355,-421.833394,-421.825159,-421.824215,-421.86625,30.859,-1741.1165918321,-1751.058844428,-1760.541760436,-1625.594067459 -gdb_74514,CC1=NC2(CC2O1)C=O,4.2036,1.18432,1.04147,2.8965,70.93,-0.2471,-0.0294,0.2177,1146.0402,0.123149,-437.904554,-437.896498,-437.895554,-437.937255,29.797,-1637.1659609281,-1646.3313573821,-1655.221277385,-1527.923546627 -gdb_74515,NC1=NC2(CC2O1)C=O,4.2824,1.2012,1.05549,3.7528,67.49,-0.2312,-0.0245,0.2067,1103.2642,0.112782,-453.960496,-453.952812,-453.951868,-453.99258,29.36,-1523.665898062,-1532.175547611,-1540.472471609,-1420.413684675 -gdb_74516,CC1=CC2(CCC2)CC1,3.38125,1.10139,0.97836,0.3219,93.35,-0.2211,0.0335,0.2546,1345.9747,0.206737,-351.170366,-351.161477,-351.160532,-351.203902,34.733,-2224.893400364,-2239.7578335561,-2252.798098085,-2070.1967441391 -gdb_74517,CC1=CC2(CCC2)OC1,3.67627,1.11808,1.00427,1.5836,86.84,-0.2204,0.0236,0.244,1291.0637,0.182408,-387.096617,-387.087924,-387.08698,-387.130014,33.362,-2042.282006274,-2055.4916982331,-2067.346598261,-1900.6130643981 -gdb_74518,CC1=CC2(CCO2)CC1,3.74499,1.08695,0.98407,1.8206,86.33,-0.23,0.0197,0.2498,1305.8335,0.182863,-387.098304,-387.08956,-387.088616,-387.132187,33.092,-2043.340613957,-2056.5183029571,-2068.373202985,-1901.9766414551 -gdb_74519,CC1=CC2(CC1)COC2,3.73208,1.0536,0.95471,2.3752,85.56,-0.2326,0.0217,0.2543,1321.8721,0.18294,-387.089868,-387.081096,-387.080151,-387.12407,32.87,-2038.0469480331,-2051.2070667811,-2063.0613393,-1896.8831509021 -gdb_74520,CC1=CC2(COC2)OC1,3.96859,1.0866,0.98617,3.1025,79.01,-0.233,0.0123,0.2453,1261.2219,0.158622,-423.013729,-423.005205,-423.004261,-423.047302,31.551,-1853.9358074331,-1865.4738154161,-1876.142723434,-1725.4922452411 -gdb_74521,CC1=NC2(CCC2)CO1,4.06902,1.10896,1.02342,0.9567,81.17,-0.2355,0.0287,0.2642,1253.9897,0.17162,-403.169624,-403.161063,-403.160119,-403.203596,32.03,-1939.490384493,-1951.8937273871,-1963.15563141,-1804.559634259 -gdb_74522,CC1=NC2(COC2)CO1,4.09861,1.11142,1.01461,2.3795,73.56,-0.2478,0.0184,0.2662,1213.1564,0.147877,-439.08736,-439.079024,-439.07808,-439.121133,30.204,-1751.535751268,-1762.30255069,-1772.378462703,-1629.595064843 -gdb_74523,C1CC2(C1)COC(=N2)N,4.1536,1.12342,1.03588,1.4929,77.56,-0.2171,0.0577,0.2748,1210.3231,0.161276,-419.225725,-419.217537,-419.216593,-419.259119,31.588,-1826.090095558,-1837.838319056,-1848.507227074,-1697.174019089 -gdb_74524,C1C2(CO1)COC(=N2)N,4.22553,1.12004,1.02373,3.2715,69.96,-0.2281,0.049,0.2771,1172.3201,0.137421,-455.144056,-455.136025,-455.135081,-455.177504,29.842,-1638.508830188,-1648.577839602,-1658.06075561,-1522.741577305 -gdb_74525,CC1=CC23CC(C2)C3C1,4.09269,1.27122,1.1695,0.5462,89.89,-0.2241,0.02,0.2441,1149.2357,0.184564,-349.896584,-349.889184,-349.88824,-349.927948,31.095,-2053.4353512401,-2067.4570398451,-2079.311939873,-1910.7467072391 -gdb_74526,CC1=CC23CC(O2)C3C1,4.22266,1.31219,1.2011,1.8929,82.38,-0.2255,0.0031,0.2286,1096.2707,0.159695,-385.817195,-385.809834,-385.808889,-385.848587,30.251,-1867.2848063901,-1879.5532348491,-1890.221515358,-1737.7286707411 -gdb_74527,CC1=NC23CC(C2)C3O1,4.38,1.38959,1.28921,1.0834,77.07,-0.2473,0.012,0.2593,1031.2387,0.149138,-401.886551,-401.879542,-401.878598,-401.917722,28.521,-1762.20214925,-1773.8022806241,-1783.878192637,-1638.8847080791 -gdb_74528,NC1=NC23CC(C2)C3O1,4.4158,1.42137,1.31157,1.5196,73.66,-0.2234,0.0429,0.2663,988.6788,0.138811,-417.944266,-417.937628,-417.936684,-417.97484,28.074,-1649.814659841,-1660.7584168011,-1670.241332809,-1532.499969764 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-gdb_74533,CC1=CC23CCC2(C1)O3,3.85762,1.32128,1.2163,2.2155,80.94,-0.2211,0.0077,0.2288,1104.5834,0.159396,-385.8562,-385.848488,-385.847543,-385.887957,30.981,-1891.7607949351,-1903.8089677351,-1914.477248244,-1762.433700071 -gdb_74534,CC1=NC23CC2(CC3)O1,3.67214,1.44726,1.38873,0.9415,75.62,-0.2181,0.0163,0.2344,1014.2092,0.148278,-401.918644,-401.911162,-401.910218,-401.950252,29.841,-1782.340795587,-1793.644115204,-1803.720027217,-1659.297575849 -gdb_74535,NC1=NC23CC2(CC3)O1,3.70732,1.47911,1.41108,1.6987,72.13,-0.2065,0.0482,0.2547,973.5787,0.137905,-417.975182,-417.968062,-417.967118,-418.006201,29.403,-1669.214728085,-1679.856025707,-1689.338941715,-1552.179279513 -gdb_74536,CC1=CC23CC4C2C1C34,4.62095,1.44076,1.2817,0.2525,85.44,-0.2068,0.0128,0.2196,1033.5213,0.160282,-348.653566,-348.646678,-348.645734,-348.68439,28.952,-1901.2819889921,-1913.8478567171,-1924.516764735,-1771.6254519031 -gdb_74537,CC1=CC23CC4C2C1N34,4.71439,1.47234,1.31105,1.6229,81.52,-0.2136,0.0007,0.2143,1004.1078,0.148494,-364.692784,-364.685978,-364.685034,-364.723569,28.273,-1777.2874656101,-1789.0156088201,-1799.091520833,-1653.9838296371 -gdb_74538,CC1=CC23CN4C2C1C34,4.77006,1.44735,1.28889,1.9674,81.28,-0.2205,0.004,0.2245,1010.7971,0.148371,-364.680346,-364.673531,-364.672587,-364.711137,28.308,-1769.482508668,-1781.2050042971,-1791.28091631,-1646.1826377491 -gdb_74539,CC1=CC23OC4C2C1C34,4.71014,1.46438,1.30291,2.3323,76.98,-0.2169,-0.0003,0.2166,985.3635,0.13562,-384.556483,-384.549733,-384.548789,-384.587243,27.988,-1704.0282998961,-1714.9030308661,-1724.385946874,-1587.446540331 -gdb_74540,CC1=CC23CC1C2CO3,3.31338,1.47741,1.34181,2.1541,81.33,-0.2193,0.0114,0.2307,1036.3974,0.159426,-385.764564,-385.757208,-385.756263,-385.795901,30.413,-1834.2583802111,-1846.5299462151,-1857.198226724,-1704.6677315671 -gdb_74541,CC1=CC23CCC2C1C3,3.17861,1.47369,1.33722,0.2411,89.57,-0.207,0.0203,0.2273,1077.8855,0.183649,-349.858317,-349.850795,-349.849851,-349.889712,31.697,-2029.422464337,-2043.3675968441,-2055.222496872,-1886.753273115 -gdb_74542,CC1=CC23CCC2C1O3,3.34714,1.47193,1.34182,2.0758,81.71,-0.2215,0.0008,0.2223,1043.6436,0.158907,-385.763902,-385.756418,-385.755474,-385.795358,30.826,-1833.842969253,-1846.0342141051,-1856.703122123,-1704.3269941801 -gdb_74543,CC1=CC23CNC2C1O3,3.37127,1.48605,1.34403,2.062,78.11,-0.2198,-0.0091,0.2107,1020.731,0.147324,-401.791531,-401.784082,-401.783138,-401.823001,30.3,-1702.5762440701,-1713.9002714841,-1723.976183497,-1579.44642809 -gdb_74544,CC1=CC23COC2C1C3,3.22987,1.50604,1.3589,1.7979,81.75,-0.2154,0.0132,0.2286,1032.1884,0.159384,-385.765426,-385.75805,-385.757106,-385.796803,30.316,-1834.799292969,-1847.0583087931,-1857.727216811,-1705.2337446851 -gdb_74545,CC1=CC23COC2C1N3,3.33402,1.49243,1.34711,0.7149,78.67,-0.2226,0.0018,0.2244,1019.8327,0.147431,-401.791481,-401.784094,-401.78315,-401.822922,29.949,-1702.54486862,-1713.907801592,-1723.983713605,-1579.3968548791 -gdb_74546,CC1=CC23COC2C1O3,3.41212,1.49296,1.35175,0.9505,74.52,-0.2349,-0.012,0.2228,1003.1737,0.134445,-421.666873,-421.659503,-421.658559,-421.698337,29.553,-1636.6231656431,-1647.108213524,-1656.5911295321,-1520.227148742 -gdb_74547,CC1=CC2=CCC3C1C23,3.37019,1.5437,1.33863,0.882,87.82,-0.1848,-0.0102,0.1747,1029.262,0.160502,-348.698455,-348.691159,-348.690215,-348.729743,29.9,-1929.4502404931,-1941.7600845461,-1952.428992564,-1800.08486758 -gdb_74548,CC1=CC2=CCN3C1C23,3.38541,1.59193,1.37475,1.5833,83.66,-0.1952,-0.0233,0.1719,994.6168,0.148308,-364.726641,-364.719367,-364.718423,-364.757947,29.345,-1798.533037823,-1809.9675068211,-1820.043418834,-1675.5563340391 -gdb_74549,NC1=CC2=NCC3C1N23,3.65629,1.62486,1.38281,4.1482,76.23,-0.1936,-0.007,0.1866,939.8984,0.126938,-396.860369,-396.853631,-396.852687,-396.891075,27.669,-1585.240218687,-1595.232672003,-1604.122592006,-1474.641757437 -gdb_74550,CC1=CC2=CCCC2C1,4.207,1.15739,0.95098,0.874,96.13,-0.1978,-0.0051,0.1927,1289.1344,0.184746,-349.993638,-349.985672,-349.984728,-350.025845,31.882,-2114.337609726,-2128.0041282371,-2139.859028265,-1972.1779558121 -gdb_74551,CC1=CC2=CCOC2C1,4.35573,1.19755,0.98396,1.692,88.46,-0.208,-0.0142,0.1938,1220.9873,0.160568,-385.909012,-385.901243,-385.900299,-385.941147,30.375,-1924.9008002431,-1936.9132050301,-1947.582113048,-1795.8109037811 -gdb_74552,CC1(C)C2OC(N)=NC12,3.70214,1.23284,1.19233,1.408,76.41,-0.2125,0.0535,0.266,1131.6803,0.159614,-419.220574,-419.211884,-419.21094,-419.253302,33.695,-1822.8577966991,-1834.291010679,-1844.959918697,-1693.5237992361 -gdb_74553,CC1(O)C2OC(N)=NC12,3.76458,1.23356,1.19496,2.5982,68.93,-0.2159,0.0497,0.2656,1083.8641,0.135803,-455.143571,-455.135184,-455.13424,-455.176016,32.581,-1638.2044883231,-1648.050104533,-1657.533020541,-1521.8078439131 -gdb_74554,CC1=CC2C(C1)C2(C)C,3.47775,1.11464,1.0886,0.2818,92.57,-0.2124,0.0275,0.2399,1288.5575,0.205186,-351.172019,-351.16265,-351.161706,-351.205284,36.808,-2225.930672741,-2240.4939016131,-2253.534793651,-2071.0639615771 -gdb_74555,CC1=CC2C(C1)C2(C)O,3.53076,1.117,1.09161,1.3133,85.13,-0.2094,0.0249,0.2342,1237.9152,0.18143,-387.097176,-387.088077,-387.087133,-387.130209,35.721,-2042.6327838051,-2055.5877071101,-2067.442607138,-1900.7354286531 -gdb_74556,CC1=NC2C(O1)C2(C)C,3.67148,1.21573,1.17237,1.1835,79.9,-0.2284,0.0237,0.2521,1172.4285,0.169993,-403.165183,-403.156152,-403.155208,-403.19843,34.16,-1936.703617024,-1948.8120306881,-1960.073934711,-1801.317922765 -gdb_74557,CC1=NC2C(O1)C2(C)O,3.73036,1.21762,1.17594,0.6806,72.52,-0.228,0.0192,0.2472,1123.9421,0.14613,-439.088449,-439.079689,-439.078745,-439.121477,33.067,-1752.2191085691,-1762.719844175,-1772.795756188,-1629.810927939 -gdb_74558,CC1=CC2C(C#C)N2C1,2.4684,1.58327,1.25842,1.5859,83.35,-0.2142,0.0094,0.2236,1073.6716,0.146941,-364.763299,-364.754996,-364.754051,-364.795936,32.196,-1821.5362627451,-1832.3250249821,-1842.400309486,-1699.3947734401 -gdb_74559,CC1=CC2C(C#N)N2C1,2.49283,1.61027,1.28253,2.9912,78.07,-0.2362,-0.007,0.2292,1040.9386,0.136652,-380.870479,-380.862524,-380.86158,-380.902981,30.108,-1740.1885060211,-1750.3064611371,-1759.789377145,-1624.3396769681 -gdb_74560,CC1=CC2C(C1)C2C#C,2.4186,1.53274,1.2298,0.8604,86.72,-0.2179,0.0196,0.2375,1110.2102,0.158773,-348.728116,-348.719668,-348.718724,-348.76088,33.108,-1948.062784942,-1959.6497386271,-1970.318646645,-1819.623615313 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-gdb_75601,CC1=CCCOCCC1,2.24978,1.49475,1.05026,1.0424,88.39,-0.225,0.0246,0.2496,1244.6239,0.207446,-388.300428,-388.291501,-388.290557,-388.33355,35.145,-2169.8326231591,-2184.6725835001,-2197.713475538,-2014.6201545361 -gdb_75602,CC1=CCCOCOC1,2.30709,1.57244,1.08943,2.0154,81.03,-0.2399,0.0096,0.2495,1176.9626,0.183883,-424.223028,-424.21439,-424.213446,-424.255946,33.427,-1984.9301937101,-1998.173771155,-2010.028671183,-1842.7046513511 -gdb_75603,CC1=CCOCCCC1,2.24123,1.46556,1.03984,1.5845,87.53,-0.2301,0.0159,0.246,1255.142,0.207364,-388.294847,-388.285866,-388.284922,-388.328088,35.227,-2166.3304954301,-2181.1365702851,-2194.177462323,-2011.192700378 -gdb_75604,CC1=CCOCCOC1,2.29655,1.5429,1.08168,0.9432,80.61,-0.2341,0.002,0.236,1184.6629,0.183399,-424.20921,-424.200475,-424.199531,-424.242249,33.693,-1976.2592743481,-1989.44198342,-2001.296883448,-1834.109660578 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-gdb_75609,CC1(C)C(O)C(=O)C1O,1.84339,1.84155,1.20304,1.2251,71.64,-0.2534,-0.0346,0.2188,1101.8124,0.155867,-460.166194,-460.156183,-460.155239,-460.200369,36.871,-1812.9331143551,-1823.537388946,-1834.206296964,-1684.6112889091 -gdb_75610,CC1(O)C(O)C(=O)C1O,1.87357,1.83687,1.2043,1.3558,64.37,-0.2501,-0.0424,0.2077,1062.4013,0.1319,-496.091862,-496.082046,-496.081102,-496.125955,35.851,-1629.9558825181,-1638.904788367,-1648.387704375,-1514.697539434 -gdb_75611,CC1C(=O)C(C)C1(C)C,1.76403,1.71588,1.13108,2.789,85.73,-0.2307,-0.0094,0.2213,1234.0097,0.202443,-388.318841,-388.308167,-388.307223,-388.353864,39.675,-2181.3869463761,-2195.1306484941,-2208.171540532,-2027.367372362 -gdb_75612,CC1C(=O)C(C)C1(C)O,1.79267,1.72133,1.13693,2.9402,78.65,-0.2312,-0.0128,0.2184,1190.7102,0.178624,-424.246638,-424.236167,-424.235223,-424.281566,38.621,-1999.7456812001,-2011.8390346481,-2023.693934676,-1858.781431931 -gdb_75613,CC1C(=O)C(O)C1(C)C,1.81144,1.7756,1.16463,2.3558,78.57,-0.2447,-0.0212,0.2235,1167.1273,0.179198,-424.242973,-424.232609,-424.231665,-424.277579,38.281,-1997.4458607151,-2009.606357626,-2021.461257654,-1856.279553548 -gdb_75614,CC1C(=O)C(O)C1(C)O,1.84509,1.7716,1.16806,1.7803,71.43,-0.2437,-0.0269,0.2169,1125.7654,0.155405,-460.170359,-460.160253,-460.159309,-460.204762,37.175,-1815.5466893401,-1826.0913505761,-1836.7602585941,-1687.367935946 -gdb_75615,CC1C(=O)N(C)C1(C)C,1.82374,1.71395,1.14741,3.7869,83.62,-0.236,0.0408,0.2768,1210.1139,0.191723,-404.391114,-404.380487,-404.379543,-404.426337,38.578,-2078.134732989,-2091.018747777,-2103.46664381,-1930.618034742 -gdb_75616,CN1C(=O)C(O)C1(C)C,1.87281,1.73879,1.16617,2.9873,76.48,-0.2436,0.0247,0.2683,1155.1546,0.167944,-440.313823,-440.303263,-440.302319,-440.349134,37.481,-1893.300702021,-1904.449026915,-1915.710930938,-1758.954162666 -gdb_75617,CC1C(=O)C(C)C11CC1,2.04618,1.66253,1.08673,2.5738,82.9,-0.2334,-0.0156,0.2179,1194.7671,0.180601,-387.093651,-387.084112,-387.083168,-387.127976,35.757,-2040.4208145801,-2053.099633925,-2064.954533953,-1899.334201056 -gdb_75618,CC1C(=O)C(C)C11CN1,2.05019,1.67467,1.08397,2.2588,79.34,-0.2343,-0.0207,0.2136,1175.7992,0.169199,-403.135056,-403.125593,-403.124649,-403.169376,34.944,-1917.7986533811,-1929.635983157,-1940.89788718,-1783.086276279 -gdb_75619,CC1C(=O)C(C)C11CO1,2.05853,1.67376,1.08059,1.6886,75.62,-0.2386,-0.0257,0.2129,1162.1803,0.156439,-423.017793,-423.008438,-423.007494,-423.052023,34.214,-1856.4860040091,-1867.502552013,-1878.171460031,-1728.4547152301 -gdb_75620,CC1C(=O)C(O)C11CC1,2.01739,1.78501,1.10974,2.3327,76.12,-0.2435,-0.0257,0.2178,1132.8304,0.157014,-423.016475,-423.007076,-423.006131,-423.050665,34.556,-1855.6589471471,-1866.647884755,-1877.316165264,-1727.602558008 -gdb_75621,CC1C(=O)C(O)C11CN1,2.04038,1.77167,1.10296,2.8423,72.38,-0.2401,-0.0334,0.2067,1117.2897,0.145545,-439.055595,-439.046219,-439.045275,-439.090012,33.777,-1731.6029278831,-1741.717117945,-1751.793029958,-1610.066357254 -gdb_75622,CC1C(=O)C(O)C11CO1,2.05935,1.76203,1.09754,1.6548,68.53,-0.2476,-0.0401,0.2076,1104.5611,0.132781,-458.93783,-458.928606,-458.927661,-458.971954,33.049,-1669.9752689931,-1679.296287679,-1688.778576178,-1554.9924023601 -gdb_75623,CC1C(=O)N(C)C11CC1,2.09612,1.70752,1.08109,3.5276,81.26,-0.2271,0.0381,0.2652,1176.2612,0.169632,-403.161239,-403.151721,-403.150777,-403.195534,34.802,-1934.228721528,-1946.031538309,-1957.293442332,-1799.500656701 -gdb_75624,CN1C(=O)C(O)C11CC1,2.14507,1.73325,1.09042,2.6544,74.2,-0.2333,0.0243,0.2576,1126.9532,0.145849,-439.081286,-439.071851,-439.070906,-439.115755,33.672,-1747.724261602,-1757.801428633,-1767.876713137,-1626.220321441 -gdb_75625,OC1C(=O)C(O)C11CC1,2.02749,1.87815,1.15421,1.1702,69.5,-0.2536,-0.038,0.2156,1064.4374,0.133741,-458.939116,-458.93013,-458.929186,-458.972703,33.073,-1670.7822455671,-1680.2526113951,-1689.7355274031,-1555.4624066011 -gdb_75626,OC1C(=O)C(O)C11CN1,2.04868,1.8581,1.14094,1.2984,65.65,-0.2436,-0.0472,0.1964,1052.1811,0.122312,-474.977224,-474.968269,-474.967324,-475.010944,32.314,-1546.0911871951,-1554.691825549,-1563.5811180431,-1437.232180893 -gdb_75627,OC1C(=O)C(O)C11CO1,2.07295,1.83385,1.12874,1.0195,61.55,-0.2492,-0.0556,0.1936,1043.437,0.109251,-494.857156,-494.848183,-494.847239,-494.891064,31.751,-1483.0183750781,-1490.719165526,-1499.016089524,-1381.014904601 -gdb_75628,CC12CC1(C)C(=O)C2O,2.03073,1.82686,1.2298,3.0293,77.19,-0.2428,-0.0073,0.2355,1088.9452,0.156994,-423.026589,-423.017131,-423.016187,-423.060471,35.062,-1862.0055731731,-1872.9574877501,-1883.626395768,-1733.7559112621 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-gdb_75645,CC1C(=O)C2N3CC12C3,2.87785,1.57682,1.25845,3.2656,77.74,-0.2251,-0.0364,0.1887,1038.0647,0.146949,-401.811404,-401.803669,-401.802724,-401.843497,30.262,-1715.046730427,-1726.191290267,-1736.266574771,-1592.307852554 -gdb_75646,CN1C(=O)C2C3CC12C3,3.04368,1.57098,1.27339,3.4087,78.5,-0.2424,0.0061,0.2485,1030.6373,0.147979,-401.848353,-401.840752,-401.839808,-401.880332,29.661,-1738.232560468,-1749.461206514,-1759.537118527,-1615.422146569 -gdb_75647,CN1C(=O)C2N3CC12C3,3.13703,1.54742,1.25671,3.7321,75.49,-0.2334,-0.0133,0.2202,1020.3345,0.135848,-417.863659,-417.856038,-417.855093,-417.895731,29.253,-1599.233041878,-1609.559957491,-1619.04224599,-1482.858360283 -gdb_75648,OC1C(=O)C2C3CC12C3,2.86909,1.60281,1.28584,2.6141,73.8,-0.2374,-0.0312,0.2061,1001.6348,0.13561,-421.719351,-421.711826,-421.710882,-421.751371,29.442,-1669.5535829451,-1679.941366931,-1689.4242829391,-1553.506461048 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-gdb_75697,CN1C(=N)C2NC2C1=O,2.22029,2.10095,1.18016,1.1932,71.97,-0.2525,-0.0226,0.2299,1012.7943,0.126292,-434.088468,-434.08074,-434.079796,-434.120688,29.073,-1591.698541315,-1601.069133212,-1609.959053215,-1481.794105019 -gdb_75698,CN1C(=N)C2OC2C1=N,2.24011,2.0794,1.18367,2.8057,73.41,-0.2472,-0.0241,0.2231,1013.8338,0.125573,-434.064339,-434.05652,-434.055576,-434.096804,29.251,-1576.557376654,-1585.870865232,-1594.760785235,-1466.806680063 -gdb_75699,CN1C(=N)C2OC2C1=O,2.24436,2.10768,1.1849,1.7297,68.08,-0.2639,-0.0381,0.2258,993.9122,0.113483,-453.967231,-453.959584,-453.958639,-453.999436,28.327,-1527.892171177,-1536.425038559,-1544.721335048,-1424.715886379 -gdb_75700,CN1C(=N)N2CC2C1=O,2.29421,2.10153,1.19281,1.5927,71.76,-0.2569,-0.021,0.2359,1002.3496,0.125963,-434.09168,-434.083979,-434.083035,-434.123886,28.894,-1593.714100223,-1603.101634863,-1611.991554866,-1483.800878801 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-gdb_75705,OC1C(=O)C2CN2C1=N,2.2539,2.06685,1.19847,1.8315,66.79,-0.2549,-0.0533,0.2016,981.5362,0.112706,-453.931328,-453.923699,-453.922755,-453.963548,28.829,-1505.3627155501,-1513.906878094,-1522.203802092,-1402.195843387 -gdb_75706,OC1C(=O)C2CC2C1=O,2.32787,1.75006,1.31988,2.4123,65.96,-0.2427,-0.0509,0.1917,975.9016,0.112373,-457.782745,-457.775009,-457.774065,-457.815203,29.071,-1573.0006556421,-1581.4783022321,-1589.77522623,-1470.343320787 -gdb_75707,OC1C(=O)C2CN2C1=O,2.21481,2.09986,1.19286,2.4117,62.22,-0.259,-0.0561,0.2029,968.7105,0.100246,-473.826817,-473.819317,-473.818373,-473.858975,28.013,-1452.0520609461,-1459.788619407,-1467.4925474,-1355.583847358 -gdb_75708,OC1C(=O)C2NC2C1=O,2.32793,1.71863,1.40572,4.67,62.38,-0.2384,-0.0615,0.1768,944.3844,0.101107,-473.816195,-473.808761,-473.807817,-473.848234,28.031,-1445.386660348,-1453.164634403,-1460.868562396,-1348.843773189 -gdb_75709,OC1C(=O)C2OC2C1=O,2.30259,2.0026,1.1853,3.5344,58.96,-0.2634,-0.06,0.2035,959.4886,0.087454,-493.693793,-493.686262,-493.685318,-493.726157,27.576,-1380.8492422251,-1387.677795163,-1394.788727151,-1291.247859624 -gdb_75710,CC12CCC1C(=O)C2O,2.17437,1.7076,1.29997,2.13,75.31,-0.241,-0.0301,0.2109,1063.4207,0.157727,-423.018888,-423.009981,-423.009037,-423.052334,33.485,-1857.1731263641,-1868.4707984001,-1879.139706418,-1728.649870529 -gdb_75711,CC12CCN1C(=N)C2O,2.21908,1.75475,1.34417,4.0568,76.79,-0.2271,0.0048,0.2319,1044.6841,0.159173,-419.171631,-419.163003,-419.162059,-419.204504,33.131,-1792.145623712,-1803.6177432501,-1814.286651268,-1662.902615054 -gdb_75712,CC12CCN1C(=O)C2O,2.26393,1.75502,1.36433,2.4917,71.58,-0.241,-0.0143,0.2267,1018.5281,0.146934,-439.074301,-439.065727,-439.064783,-439.107259,32.222,-1743.341111237,-1753.958563517,-1764.03447553,-1620.889004977 -gdb_75713,CC12COC1C(=O)C2O,2.23261,1.69708,1.33632,2.7684,68.38,-0.2361,-0.0448,0.1913,1021.7525,0.133774,-458.932081,-458.923329,-458.922384,-458.96558,31.888,-1666.3677197521,-1675.9849226861,-1685.467211185,-1550.992659994 -gdb_75714,CC12OCC1C(=O)C2O,2.28589,1.68787,1.3513,3.3812,68.16,-0.235,-0.0383,0.1967,1014.3848,0.134363,-458.943028,-458.934665,-458.933721,-458.975971,31.429,-1673.2370607751,-1683.09836471,-1692.581280718,-1557.513106013 -gdb_75715,CC1C(=O)C2CCC12C,2.08732,1.64471,1.28248,2.913,82.41,-0.2309,-0.0156,0.2153,1123.7917,0.181227,-387.095438,-387.08625,-387.085305,-387.129425,34.766,-2041.5421731631,-2054.441248167,-2066.295520686,-1900.243461597 -gdb_75716,CC1C(=O)C2CCC12O,2.12621,1.64426,1.30784,3.1927,75.19,-0.2334,-0.0184,0.215,1075.1353,0.157414,-423.020751,-423.011768,-423.010823,-423.054536,33.754,-1858.3421756311,-1869.5921569831,-1880.260437492,-1730.031645347 -gdb_75717,CC1C(=O)C2COC12C,2.23198,1.64748,1.32779,2.3456,75.41,-0.2406,-0.0255,0.215,1067.5044,0.157352,-423.021275,-423.012396,-423.011452,-423.054718,33.143,-1858.6709903471,-1869.9862326351,-1880.655140653,-1730.145851985 -gdb_75718,CC1C(=O)C2NCC12O,2.18107,1.59147,1.38836,3.4911,71.78,-0.2209,-0.0203,0.2006,1042.1137,0.146162,-439.053973,-439.045135,-439.044191,-439.087369,33.113,-1730.585108285,-1741.036898189,-1751.112810202,-1608.407850967 -gdb_75719,CC1C(=O)C2OCC12C,2.14478,1.63948,1.32518,3.8903,75.4,-0.2293,-0.0314,0.1979,1077.8775,0.157477,-423.010075,-423.001158,-423.000214,-423.043736,33.051,-1851.642889547,-1862.934286493,-1873.6031945111,-1723.254548147 -gdb_75720,CC1C(=O)C2OCC12O,2.17627,1.67603,1.333,3.5296,68.47,-0.2324,-0.034,0.1984,1029.1265,0.133912,-458.935227,-458.926697,-458.925753,-458.968434,31.766,-1668.3418630661,-1678.0983729981,-1687.581289006,-1552.7835706801 -gdb_75721,CC1C(=O)N2CCC12C,2.16164,1.72933,1.32391,3.6931,78.71,-0.2347,0.0019,0.2365,1078.8154,0.170478,-403.152449,-403.143623,-403.142679,-403.185629,33.506,-1928.712917418,-1940.949970427,-1952.21187445,-1793.285180056 -gdb_75722,CN1C(=N)C2OCC12C,2.17505,1.77705,1.29243,4.5174,78.08,-0.2232,0.0221,0.2452,1067.9937,0.158346,-419.174394,-419.16536,-419.164416,-419.208237,33.038,-1793.879431079,-1805.096781963,-1815.765689981,-1665.245106151 -gdb_75723,CN1C(=O)C2CCC12C,2.14858,1.74097,1.28454,3.8396,80.02,-0.2327,0.0347,0.2674,1090.8431,0.170578,-403.167823,-403.158794,-403.15785,-403.201372,33.614,-1938.360240784,-1950.469909466,-1961.731813489,-1803.164054243 -gdb_75724,CN1C(=O)C2OCC12C,2.18742,1.78059,1.28306,4.74,73,-0.2347,0.0131,0.2478,1052.0823,0.146682,-439.08099,-439.072218,-439.071274,-439.114362,31.938,-1747.538518938,-1758.031724436,-1768.107636449,-1625.346201404 -gdb_75725,OC1C(=O)C2CCC12O,2.20699,1.7192,1.31692,1.8992,68.16,-0.2447,-0.0333,0.2114,1016.1829,0.134019,-458.944061,-458.935415,-458.934471,-458.977256,32.382,-1673.8852775721,-1683.56899646,-1693.051912468,-1558.3194550781 -gdb_75726,OC1C(=O)C2NCC12O,2.24819,1.58862,1.45015,3.4049,64.8,-0.2273,-0.0343,0.193,986.6879,0.123053,-474.975252,-474.966856,-474.965912,-475.008351,31.567,-1544.8537394471,-1553.805155332,-1562.695075335,-1435.605050056 -gdb_75727,OC1C(=O)C2OCC12O,2.25976,1.72006,1.35228,2.616,61.36,-0.242,-0.0488,0.1932,973.9134,0.109944,-494.855191,-494.846674,-494.84573,-494.888444,30.83,-1481.7853198931,-1489.772254445,-1498.069178443,-1379.370831021 -gdb_75728,CC1=CC(=O)C(O)C1=O,2.57693,1.55545,1.00049,3.5963,70.64,-0.2533,-0.0925,0.1608,1123.9471,0.110868,-457.812157,-457.803558,-457.802614,-457.8458,30.757,-1591.4569503501,-1599.393056673,-1607.6899806711,-1489.54321366 -gdb_75729,CC1C(=O)C=C(C)C1=O,2.44598,1.54887,0.99766,2.0488,77.54,-0.2434,-0.0854,0.158,1171.3948,0.134492,-421.896264,-421.887238,-421.886294,-421.93056,32.167,-1780.568082662,-1790.0139756391,-1799.496891647,-1665.949171249 -gdb_75730,CC1C(=O)C=C(N)C1=O,2.51382,1.5762,1.016,3.8612,76.19,-0.2334,-0.0699,0.1635,1125.5247,0.124107,-437.958336,-437.949612,-437.948668,-437.991838,31.978,-1670.914649966,-1679.660870408,-1688.550790411,-1562.174870374 -gdb_75731,CN1C(=N)C=C(C)C1=O,2.59871,1.60668,1.00521,2.6492,80.44,-0.2508,-0.071,0.1798,1155.8405,0.136257,-418.079857,-418.070873,-418.069929,-418.113805,31.951,-1734.89923266,-1744.370853506,-1753.853769514,-1619.701757949 -gdb_75732,CN1C(=N)C=C(N)C1=O,2.6559,1.64487,1.02254,3.282,78.36,-0.2221,-0.0522,0.1699,1110.1176,0.125644,-434.13742,-434.1287,-434.127756,-434.170719,31.943,-1622.416361883,-1631.164464852,-1640.054384855,-1513.189007798 -gdb_75733,CN1C(=O)C=C(C)C1=N,2.6037,1.59605,1.00184,1.3608,79.54,-0.2542,-0.0705,0.1837,1155.6873,0.136279,-418.078487,-418.069644,-418.0687,-418.112047,31.859,-1734.03954533,-1743.599644945,-1753.082560953,-1618.598597127 -gdb_75734,CC1=CC(=O)N(C1=O)C,2.59841,1.60723,1.00539,1.6324,73.9,-0.2641,-0.0838,0.1804,1137.8975,0.123713,-437.977066,-437.968097,-437.967153,-438.011386,31.167,-1682.667893536,-1691.260374273,-1700.150294276,-1574.441416306 -gdb_75735,CN1C(=O)C=C(N)C1=N,2.59601,1.64537,1.01423,4.6417,77.09,-0.2302,-0.0582,0.172,1115.6755,0.125559,-434.131945,-434.123323,-434.122378,-434.165031,31.909,-1618.980750108,-1627.790348959,-1636.679641453,-1509.619736606 -gdb_75736,CN1C(=O)C=C(C1=O)N,2.65082,1.65065,1.02378,3.2912,72.04,-0.2298,-0.0634,0.1664,1090.7626,0.11276,-454.037092,-454.028103,-454.027159,-454.07153,31.324,-1571.730577426,-1579.42132773,-1587.718251728,-1469.955520225 -gdb_75737,NC1=CC(=O)C(O)C1=O,2.64648,1.58641,1.01789,4.8284,69.24,-0.2467,-0.0771,0.1697,1078.3674,0.100802,-473.875468,-473.867331,-473.866387,-473.908212,30.273,-1482.5810013051,-1489.917836533,-1497.621764526,-1386.480507991 -gdb_75738,CC1(C)C=CC(=O)C1O,2.46696,1.54554,1.20333,3.0773,77.74,-0.2488,-0.0543,0.1945,1097.6003,0.15808,-423.065389,-423.056426,-423.055482,-423.098556,34.39,-1886.3529223731,-1897.6154539051,-1908.284361923,-1757.654591527 -gdb_75739,CC1(O)C=CC(=O)C1O,2.50748,1.57102,1.20954,2.161,70.36,-0.2526,-0.0588,0.1938,1050.1338,0.134319,-458.992347,-458.983645,-458.982701,-459.025245,33.293,-1704.1851771461,-1713.8337555301,-1723.316671538,-1588.432984479 -gdb_75740,CC1C(=O)C=CC1(C)C,2.38328,1.49168,1.16396,3.484,84.66,-0.2341,-0.0423,0.1917,1161.3521,0.181523,-387.139104,-387.129788,-387.128843,-387.172733,35.899,-2068.942981157,-2081.761735009,-2093.616007528,-1927.419621369 -gdb_75741,CC1C(=O)C=CC1(C)O,2.42375,1.51888,1.17134,3.9276,77.61,-0.2387,-0.0473,0.1914,1114.0126,0.157576,-423.065579,-423.05644,-423.055495,-423.099036,34.911,-1886.4721490831,-1897.624239031,-1908.29251954,-1757.955795847 -gdb_75742,CC1(C=CC(=O)N1C)C,2.44433,1.57704,1.21889,4.2214,81.69,-0.233,-0.024,0.2091,1110.5881,0.170246,-403.20731,-403.197993,-403.197049,-403.240848,35.111,-1963.138688667,-1975.067634757,-1986.32953878,-1827.935599527 -gdb_75743,CC1C(=O)C=CC11CC1,2.86224,1.47228,1.09555,3.6986,83.65,-0.2329,-0.042,0.1909,1129.6064,0.159612,-385.920186,-385.91196,-385.911016,-385.953022,32.04,-1931.9125858091,-1943.638218983,-1954.307127001,-1803.262573156 -gdb_75744,CC1C(=O)C=CC11CN1,2.87092,1.49692,1.09511,2.5395,79.36,-0.2398,-0.0495,0.1904,1105.2727,0.148329,-401.959833,-401.951753,-401.950809,-401.99253,31.149,-1808.1872637881,-1819.115333023,-1829.191245036,-1685.827401351 -gdb_75745,CC1C(=O)C=CC11CO1,2.89488,1.50282,1.09466,2.676,75.71,-0.2447,-0.0571,0.1876,1088.6951,0.135491,-421.84251,-421.834519,-421.833574,-421.875165,30.447,-1746.8369638761,-1756.932328668,-1766.414617167,-1631.188310194 -gdb_75746,CN1C(=O)C=CC12CC2,2.91783,1.58894,1.12832,4.3656,80.95,-0.2238,-0.0261,0.1977,1081.344,0.148169,-401.982921,-401.974713,-401.973769,-402.015623,31.32,-1822.67519158,-1833.522939663,-1843.598851676,-1700.318466688 -gdb_75747,OC1C(=O)C=CC11CC1,2.92174,1.54451,1.12314,3.1795,76.91,-0.2448,-0.0534,0.1914,1069.1462,0.136151,-421.844339,-421.836474,-421.83553,-421.876722,30.542,-1747.984677837,-1758.159108763,-1767.642024771,-1632.165341707 -gdb_75748,OC1C(=O)C=CC11CN1,2.92735,1.56599,1.12851,1.5447,72.53,-0.2501,-0.0606,0.1895,1043.6022,0.124894,-437.884241,-437.876538,-437.875593,-437.91647,29.636,-1624.419370611,-1633.806277742,-1642.695570236,-1514.880772062 -gdb_75749,OC1C(=O)C=CC11CO1,2.97918,1.55733,1.12286,2.3967,68.99,-0.2575,-0.0676,0.1899,1030.51,0.112012,-457.765174,-457.757552,-457.756607,-457.797393,28.964,-1561.9746950031,-1570.523877619,-1578.820174108,-1459.167385497 -gdb_75750,CC1=C(C)C(O)C(=O)C1,2.28362,1.5427,0.96901,2.752,79.3,-0.2402,-0.0243,0.2159,1224.0814,0.157013,-423.068439,-423.058921,-423.057977,-423.102639,35.005,-1888.2668248231,-1899.1810888601,-1909.849996878,-1760.2167107741 -gdb_75751,CC1=C(C)C(O)C(=O)N1,2.30045,1.57552,0.98025,3.4397,75.92,-0.2139,-0.0081,0.2058,1198.0659,0.146291,-439.139123,-439.129673,-439.128728,-439.173119,34.548,-1784.0174996351,-1794.0852540311,-1804.1605385351,-1662.216747717 -gdb_75752,CC1C(=O)CC(C)=C1C,2.22558,1.49059,0.95328,2.8972,86.24,-0.2329,-0.0124,0.2204,1284.2939,0.180327,-387.145103,-387.135178,-387.134234,-387.17994,36.512,-2072.7074076481,-2085.144008519,-2096.998908547,-1931.942078732 -gdb_75753,CC1C(=O)NC(C)=C1C,2.23482,1.54518,0.97583,3.6381,83.11,-0.2019,0.008,0.2099,1247.5677,0.169743,-403.218381,-403.208572,-403.207628,-403.252708,36.052,-1970.085840806,-1981.706052468,-1992.967956491,-1835.377856267 -gdb_75754,CC1=C(N(C(=O)C1)C)C,2.35997,1.53856,0.95341,3.6162,84.1,-0.1955,0.0083,0.2037,1253.5573,0.169574,-403.214864,-403.205058,-403.204114,-403.24923,35.571,-1967.878891653,-1979.500985842,-1990.762889865,-1833.195379965 -gdb_75755,CC1(CC(=O)C1O)C#C,2.72801,1.24368,1.12249,1.6754,75.38,-0.2489,-0.0349,0.214,1146.0546,0.132057,-421.79627,-421.786736,-421.785792,-421.830304,35.187,-1717.8209477161,-1726.9480661211,-1736.4309821291,-1603.037628945 -gdb_75756,CC1(CC(=O)C1O)C#N,2.71593,1.25115,1.12708,2.7534,70.06,-0.2717,-0.052,0.2197,1120.5524,0.121828,-437.903058,-437.893883,-437.892939,-437.936932,33.052,-1636.2272074641,-1644.6904213471,-1653.5803413501,-1527.72086122 -gdb_75757,CC1(NC(=N)C1N)C#N,2.6414,1.26474,1.1315,3.1465,75.78,-0.2547,0.0104,0.2651,1145.5632,0.13572,-414.1897,-414.180333,-414.179389,-414.223681,34.363,-1642.951593908,-1652.182251298,-1661.665167306,-1527.414636828 -gdb_75758,CC1(NC(=N)C1O)C#C,2.71607,1.25953,1.13035,2.8038,77.39,-0.2458,0.0206,0.2664,1148.7996,0.133364,-417.961643,-417.952147,-417.951202,-417.995577,35.433,-1660.718883734,-1669.8692199721,-1679.351508471,-1545.512623897 -gdb_75759,CC1(NC(=N)C1O)C#N,2.70699,1.27018,1.13521,4.1882,72.02,-0.2649,0.0034,0.2683,1122.4248,0.123022,-434.067623,-434.058461,-434.057517,-434.101407,33.386,-1578.61811621,-1587.0888602011,-1595.978780204,-1469.69510399 -gdb_75760,CC1(NC(=O)C1O)C#C,2.52856,1.29208,1.12686,3.1692,72.44,-0.2495,0.0069,0.2564,1135.1746,0.121011,-437.866084,-437.856499,-437.855555,-437.900588,34.696,-1613.025689698,-1621.231624891,-1630.121544894,-1504.914674124 -gdb_75761,CC1(OC(=N)C1N)C#C,2.50123,1.31599,1.15468,1.5712,77.08,-0.2472,0.0134,0.2606,1144.2112,0.133885,-417.967398,-417.957899,-417.956955,-418.00157,34.985,-1664.330198029,-1673.47865174,-1682.961567748,-1549.2732853341 -gdb_75762,CC1(OC(=N)C1N)C#N,2.51636,1.32268,1.16034,3.3547,71.75,-0.2675,-0.0058,0.2616,1117.9413,0.123262,-434.072163,-434.062883,-434.061939,-434.106591,33.097,-1581.46700707,-1589.8637049991,-1598.753625002,-1472.948110646 -gdb_75763,CC1(OC(=N)C1O)C#C,2.59216,1.31556,1.15927,1.5445,73.4,-0.2687,0.0054,0.2741,1119.8765,0.120942,-437.845524,-437.836114,-437.83517,-437.879707,34.159,-1600.1241046581,-1608.4398539261,-1617.329773929,-1491.811658695 -gdb_75764,CC1(OC(=N)C1O)C#N,2.58532,1.32495,1.16334,3.3275,68.09,-0.2945,-0.0143,0.2802,1095.0439,0.110461,-453.948897,-453.939791,-453.938847,-453.983015,32.185,-1516.387421171,-1524.004752922,-1532.30167692,-1414.4115610901 -gdb_75765,CC1(OC(=O)C1N)C#C,2.4821,1.32484,1.15653,3.2758,71.74,-0.2482,-0.0022,0.2461,1124.2793,0.121888,-437.870688,-437.861385,-437.860441,-437.904634,33.965,-1615.914741134,-1624.297633865,-1633.187553868,-1507.453575538 -gdb_75766,CC1(OC(=O)C1N)C#N,2.48776,1.33292,1.16223,4.0929,66.58,-0.2704,-0.0215,0.2489,1098.6027,0.111429,-453.974433,-453.965465,-453.964521,-454.008198,32.018,-1532.4114909951,-1540.115418988,-1548.412342986,-1430.214120237 -gdb_75767,CC1(OC(=O)C1O)C#C,2.52931,1.32233,1.15893,3.193,68.19,-0.2684,-0.0156,0.2528,1104.1719,0.109132,-457.747232,-457.73812,-457.737176,-457.781022,33.029,-1550.7159285251,-1558.330122731,-1566.627046729,-1448.894435658 -gdb_75768,CC1(OC(=O)C1O)C#N,2.52046,1.35638,1.16702,3.4558,62.89,-0.2848,-0.0261,0.2586,1073.179,0.098397,-473.849642,-473.840716,-473.839772,-473.88362,31.166,-1466.3749538711,-1473.216684498,-1480.920612491,-1371.048806663 -gdb_75769,CC1C(=N)OC1(C)C#C,2.42955,1.3222,1.15086,2.6182,80.18,-0.2633,0.0151,0.2784,1168.9688,0.144823,-401.923162,-401.913726,-401.912782,-401.957134,35.226,-1785.175881249,-1795.25304828,-1805.328960293,-1663.616092787 -gdb_75770,CC1C(=N)OC1(C)C#N,2.42969,1.33295,1.15594,3.3893,74.79,-0.2847,-0.0047,0.28,1143.0774,0.134425,-418.027437,-418.018346,-418.017401,-418.061222,33.224,-1702.0052108801,-1711.409688263,-1720.891976762,-1586.705452202 -gdb_75771,CC1C(=O)CC1(C)C#C,2.5426,1.23018,1.10345,2.2155,82.26,-0.2405,-0.0211,0.2194,1204.8184,0.155593,-385.873292,-385.863571,-385.862627,-385.907541,36.419,-1902.486178763,-1913.273685982,-1923.942594,-1774.722836327 -gdb_75772,CC1C(=O)CC1(C)C#N,2.53606,1.23885,1.10911,2.2094,76.91,-0.2591,-0.0373,0.2218,1178.1837,0.145403,-401.980835,-401.971483,-401.970539,-402.01491,34.275,-1821.3662078061,-1831.496085593,-1841.571997606,-1699.871052771 -gdb_75773,CC1C(=O)CC1(O)C#C,2.67303,1.24721,1.09727,3.1634,75.61,-0.2417,-0.0217,0.22,1164.4807,0.131742,-421.798054,-421.788524,-421.787579,-421.832297,35.252,-1718.940423772,-1728.070052213,-1737.552340712,-1604.288254382 -gdb_75774,CC1C(=O)CC1(O)C#N,2.66224,1.25587,1.10336,1.3645,70.42,-0.2609,-0.039,0.2219,1138.0094,0.121432,-437.903237,-437.894093,-437.893148,-437.937245,33.163,-1636.3395315751,-1644.822198237,-1653.711490731,-1527.917271537 -gdb_75775,CC1C(=O)NC1(C)C#C,2.3825,1.31297,1.12289,3.4044,79.18,-0.2462,0.0235,0.2696,1178.3406,0.14482,-401.944101,-401.934468,-401.933524,-401.978352,35.771,-1798.3152922,-1808.268839958,-1818.344751971,-1676.930578749 -gdb_75776,CC1C(=O)OC1(C)C#C,2.42706,1.32855,1.15325,4.1203,74.86,-0.2683,0.0069,0.2753,1148.4107,0.132844,-421.827262,-421.817984,-421.81704,-421.861133,34.172,-1737.2687066441,-1746.5564673531,-1756.039383361,-1622.383103906 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-gdb_75801,CC1C(=O)OC11CCC1,3.03597,1.30157,1.08238,4.2275,75.2,-0.2663,0.014,0.2802,1167.6577,0.159029,-423.054485,-423.046029,-423.045085,-423.087743,31.927,-1879.5105642371,-1891.091242832,-1901.76015085,-1750.86933671 -gdb_75802,CC1C(=O)OC11COC1,3.12131,1.27941,1.06438,2.7877,67.96,-0.265,0.0018,0.2668,1138.6676,0.135042,-458.968882,-458.960564,-458.959619,-459.002363,30.186,-1689.4606784611,-1699.350220301,-1708.8325088,-1574.074323541 -gdb_75803,CN1C(=O)CC12CCC2,3.10629,1.2484,1.05111,3.8139,80.82,-0.2365,0.0404,0.2768,1207.8997,0.171004,-403.168091,-403.159237,-403.158293,-403.201867,32.97,-1938.528413196,-1950.747895953,-1962.009799976,-1803.474671198 -gdb_75804,CN1C(=O)CC12COC2,3.22475,1.241,1.04597,1.8672,73.31,-0.2483,0.0295,0.2778,1165.2915,0.146969,-439.083821,-439.075056,-439.074112,-439.118023,31.266,-1749.314996917,-1759.812594978,-1769.888506991,-1627.643511853 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-gdb_75809,OC1C(=N)NC11COC1,3.32479,1.25912,1.07229,2.6294,70.41,-0.2477,0.0184,0.2661,1129.5445,0.135573,-455.103029,-455.094518,-455.093574,-455.136526,31.391,-1612.764018445,-1622.531823539,-1632.014739547,-1497.0275135031 -gdb_75810,OC1C(=N)OC11CCC1,3.1591,1.3198,1.1051,1.7374,73.6,-0.2661,0.0136,0.2798,1133.8346,0.147152,-439.07239,-439.063805,-439.06286,-439.105993,31.905,-1742.141941538,-1752.752491219,-1762.827775723,-1620.0945785831 -gdb_75811,OC1C(=N)OC11COC1,3.27591,1.29174,1.0839,0.7897,66.18,-0.2613,0.0044,0.2657,1106.3727,0.123195,-474.985796,-474.977394,-474.97645,-475.019538,30.116,-1551.470194343,-1560.417845174,-1569.307765177,-1442.624993239 -gdb_75812,OC1C(=O)CC11CCC1,2.95804,1.3287,1.12749,2.2319,75.87,-0.2487,-0.0269,0.2218,1135.1596,0.158146,-423.018131,-423.009455,-423.008511,-423.051615,32.814,-1856.698102051,-1868.140728666,-1878.809636684,-1728.198691558 -gdb_75813,OC1C(=O)CC11CCO1,3.09093,1.31295,1.11558,1.9454,68.5,-0.2402,-0.0362,0.2041,1107.6803,0.13412,-458.943125,-458.934641,-458.933697,-458.976557,31.29,-1673.2979291481,-1683.083304494,-1692.566220502,-1557.880826287 -gdb_75814,OC1C(=O)CC11COC1,3.0762,1.27555,1.09357,1.7014,68.53,-0.2517,-0.0385,0.2132,1118.0713,0.134196,-458.934186,-458.925649,-458.924705,-458.967886,31.064,-1667.6886261971,-1677.440743566,-1686.923659574,-1552.4396957481 -gdb_75815,OC1C(=O)NC11CCC1,3.20806,1.2854,1.08496,2.8643,72.78,-0.2511,0.0195,0.2706,1140.7008,0.147322,-439.09205,-439.083396,-439.082452,-439.125598,32.258,-1754.478768478,-1765.046020038,-1775.121932051,-1632.396892528 -gdb_75816,OC1C(=O)NC11COC1,3.32871,1.25344,1.06144,1.2085,65.45,-0.2537,0.0107,0.2645,1115.2876,0.123335,-475.007079,-474.99858,-474.997636,-475.040827,30.503,-1564.82546839,-1573.712250848,-1582.602170851,-1455.98403234 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-gdb_75905,CC1C(=N)OCC11CN1,2.74298,1.43863,1.17845,2.7631,76.41,-0.2531,0.0251,0.2782,1110.0233,0.160723,-419.202485,-419.19414,-419.193196,-419.235525,31.852,-1811.5067863981,-1823.156490983,-1833.825399001,-1682.368571743 -gdb_75906,CC1C(=N)OCC11CO1,2.7728,1.45024,1.16745,3.3538,72.8,-0.259,0.0217,0.2807,1095.781,0.147647,-439.084973,-439.076655,-439.075711,-439.118191,31.252,-1750.037887285,-1760.815981869,-1770.891893882,-1627.748933365 -gdb_75907,CC1C(=O)CCC11CC1,2.61156,1.41336,1.13794,2.6751,81.95,-0.2331,-0.0147,0.2183,1164.2835,0.182558,-387.11803,-387.109276,-387.108332,-387.151575,33.97,-2055.718856491,-2068.8902704011,-2080.745170429,-1914.142785947 -gdb_75908,CC1C(=O)CCC11CN1,2.63869,1.42787,1.14296,2.2018,78.37,-0.2387,-0.0198,0.2189,1139.4225,0.171426,-403.159645,-403.151052,-403.150107,-403.193052,33.025,-1933.2284721821,-1945.611734788,-1956.873011302,-1797.9431793631 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-gdb_75913,CC1C(=O)NCC11CO1,2.79363,1.43755,1.13109,3.7961,71.75,-0.2432,0.0278,0.271,1104.3994,0.147949,-439.112435,-439.103997,-439.103053,-439.145934,31.589,-1767.270539443,-1777.973332947,-1788.04924496,-1645.1579155521 -gdb_75914,CC1C(=O)OCC11CC1,2.7437,1.42526,1.16564,4.3131,74.81,-0.2595,0.014,0.2736,1116.7033,0.15976,-423.063625,-423.055255,-423.054311,-423.096717,31.829,-1885.2459964971,-1896.880640866,-1907.549548884,-1756.500602476 -gdb_75915,CC1C(=O)OCC11CN1,2.7312,1.53347,1.10131,3.4355,71.2,-0.2569,0.0088,0.2656,1098.8028,0.148529,-439.105595,-439.097439,-439.096495,-439.138453,30.92,-1762.9783778831,-1773.8581289251,-1783.934040938,-1640.4635207231 -gdb_75916,CC1C(=O)OCC11CO1,2.80608,1.4498,1.153,4.4138,67.66,-0.266,0.0053,0.2713,1080.3783,0.135474,-458.98698,-458.978784,-458.97784,-459.020279,30.305,-1700.8173363431,-1710.7834342811,-1720.2663502891,-1585.316774785 -gdb_75917,CN1C(=O)CCC12CC2,2.68535,1.5542,1.10436,3.5572,80.23,-0.2224,0.0364,0.2587,1134.5056,0.171834,-403.186073,-403.177481,-403.176537,-403.219215,32.9,-1949.812280034,-1962.196170149,-1973.458074172,-1814.36069733 -gdb_75918,CN1C(=O)NCC12CC2,2.79003,1.57044,1.11996,3.7703,76.42,-0.2177,0.0639,0.2816,1104.0729,0.160819,-419.241757,-419.233282,-419.232338,-419.274766,32.252,-1836.150319846,-1847.718448261,-1858.387356279,-1706.992652412 -gdb_75919,CN1C(=O)OCC12CC2,2.82366,1.57492,1.12425,4.845,72.52,-0.2317,0.0566,0.2883,1086.9174,0.148225,-439.119709,-439.111322,-439.110378,-439.153005,31.069,-1771.835039909,-1782.569836372,-1792.645748385,-1649.595031691 -gdb_75920,NC1C(=N)OCC11CN1,2.71326,1.57303,1.12638,0.5683,73.01,-0.2469,0.0198,0.2667,1082.4006,0.150287,-435.249541,-435.241353,-435.240409,-435.282303,31.279,-1692.430678558,-1703.289721803,-1713.365633816,-1569.495390368 -gdb_75921,NC1C(=O)OCC11CC1,2.81912,1.43018,1.20301,4.4042,71.48,-0.2521,0.0101,0.2622,1081.4373,0.149088,-439.105171,-439.096994,-439.09605,-439.137909,31.262,-1762.712314067,-1773.57888742,-1783.654799433,-1640.122155827 -gdb_75922,NC1C(=O)OCC11CN1,2.74319,1.56351,1.12263,2.2257,67.89,-0.2468,0.0031,0.2498,1065.7365,0.13807,-455.150636,-455.142594,-455.14165,-455.183327,30.361,-1642.6378394081,-1652.699946223,-1662.182862231,-1526.395562212 -gdb_75923,NC1C(=O)OCC11CO1,2.81713,1.53621,1.10358,2.0457,64.27,-0.249,-0.0018,0.2472,1059.8569,0.12488,-475.029915,-475.021855,-475.020911,-475.062855,29.819,-1579.1552639141,-1588.317522823,-1597.207442826,-1469.806800592 -gdb_75924,OC1C(=N)OCC11CC1,2.71229,1.59908,1.15287,2.4828,73.13,-0.269,0.0189,0.288,1072.0752,0.14857,-439.08872,-439.080681,-439.079737,-439.121176,31.289,-1752.3891635081,-1763.342333103,-1773.418245116,-1629.62204773 -gdb_75925,OC1C(=N)OCC11CN1,2.74228,1.60284,1.14985,1.0254,69.49,-0.2566,0.0126,0.2693,1051.6099,0.13733,-455.1297,-455.121788,-455.120844,-455.162112,30.413,-1629.5003109841,-1639.643993969,-1649.126909977,-1513.082958777 -gdb_75926,OC1C(=N)OCC11CO1,2.81359,1.57821,1.12969,2.293,65.76,-0.2676,0.0081,0.2757,1045.3872,0.124326,-475.009161,-475.001291,-475.000347,-475.041697,29.785,-1566.1319421281,-1575.413427747,-1584.30334775,-1456.52996517 -gdb_75927,OC1C(=O)CCC11CC1,2.53231,1.60965,1.1498,2.559,75.19,-0.2488,-0.027,0.2217,1093.5682,0.159227,-423.045434,-423.037124,-423.036179,-423.078256,32.398,-1873.8309802781,-1885.503275187,-1896.171555696,-1744.916158827 -gdb_75928,OC1C(=O)CCC11CN1,2.54938,1.62073,1.15222,1.3501,71.75,-0.2435,-0.0327,0.2108,1070.5042,0.148063,-439.087266,-439.079093,-439.078148,-439.120058,31.468,-1751.4767654221,-1762.345848811,-1772.421133315,-1628.920492668 -gdb_75929,OC1C(=O)CCC11CO1,2.6233,1.58739,1.12554,2.6135,67.85,-0.2563,-0.0376,0.2187,1067.2744,0.135102,-458.967508,-458.959406,-458.958461,-459.000351,30.813,-1688.5984810951,-1698.623564879,-1708.105853378,-1572.8117754331 -gdb_75930,OC1C(=O)CNC11CC1,2.60104,1.61892,1.1598,2.0897,71.85,-0.2337,-0.0323,0.2014,1068.1341,0.147879,-439.08269,-439.074529,-439.073585,-439.115298,31.783,-1748.6052842381,-1759.481897735,-1769.557809748,-1625.933549828 -gdb_75931,OC1C(=O)COC11CC1,2.65909,1.62871,1.1687,0.9837,68.55,-0.254,-0.0391,0.2149,1047.6535,0.134731,-458.959887,-458.951779,-458.950835,-458.992489,31.121,-1683.816235006,-1693.837553736,-1703.320469744,-1567.878299675 -gdb_75932,OC1C(=O)NCC11CC1,2.73872,1.57023,1.13266,3.6158,72.04,-0.2495,0.0238,0.2733,1078.993,0.148866,-439.114582,-439.106434,-439.10549,-439.147175,31.605,-1768.617801266,-1779.50257238,-1789.578484393,-1645.936654221 -gdb_75933,OC1C(=O)NCC11CN1,2.76578,1.57605,1.13197,2.1859,68.43,-0.2496,0.0175,0.2671,1057.2663,0.137669,-455.156329,-455.148329,-455.147385,-455.18885,30.695,-1646.2102481451,-1656.298710338,-1665.781626346,-1529.8612944191 -gdb_75934,OC1C(=O)NCC11CO1,2.83613,1.55303,1.11516,3.2931,64.81,-0.2604,0.0138,0.2742,1049.685,0.124709,-475.03656,-475.028617,-475.027673,-475.069176,30.041,-1583.3250612191,-1592.560738681,-1601.450658684,-1473.773284981 -gdb_75935,OC1C(=O)OCC11CC1,2.74477,1.59103,1.15027,3.2628,68.02,-0.2708,0.0014,0.2722,1055.1216,0.13639,-458.988978,-458.98106,-458.980116,-459.021396,30.344,-1702.071099325,-1712.2116447651,-1721.694560773,-1586.017702338 -gdb_75936,OC1C(=O)OCC11CN1,2.77546,1.59392,1.14702,1.9261,64.46,-0.2619,-0.0051,0.2568,1034.8722,0.125125,-475.029626,-475.021833,-475.020889,-475.062003,29.479,-1578.9739138131,-1588.303717625,-1597.193637628,-1469.2721629241 -gdb_75937,OC1C(=O)OCC11CO1,2.84661,1.57018,1.12807,1.9818,60.81,-0.2765,-0.0097,0.2668,1027.9296,0.112129,-494.909178,-494.901433,-494.900489,-494.941671,28.844,-1515.6626482761,-1524.134019776,-1532.430943774,-1412.771252564 -gdb_75938,CC1=CCCC(=O)C1O,2.02864,1.83719,1.05984,2.7381,77.63,-0.2367,-0.0244,0.2123,1151.0886,0.158704,-423.066027,-423.057293,-423.056349,-423.099433,33.289,-1886.7532731151,-1898.1595042081,-1908.8284122261,-1758.20491692 -gdb_75939,CC1=CCNC(=O)C1O,2.18815,1.79523,1.02569,3.8725,74.74,-0.2404,0.0126,0.253,1142.0813,0.148489,-439.135723,-439.127171,-439.126226,-439.169061,32.375,-1781.883969035,-1792.515226513,-1802.590511017,-1659.670316195 -gdb_75940,CC1=CCOC(=N)C1O,2.17293,1.83573,1.07299,2.9077,75.37,-0.2487,0.0027,0.2514,1117.6934,0.147678,-439.106422,-439.097916,-439.096972,-439.139545,32.353,-1763.4973278261,-1774.157450718,-1784.233362731,-1641.148760551 -gdb_75941,CC1=CCOC(=O)C1N,2.20542,1.76836,1.02908,3.3448,74.25,-0.2446,0.0016,0.2462,1143.5161,0.148072,-439.123362,-439.114497,-439.113553,-439.157585,32.619,-1774.1273302861,-1784.562177447,-1794.6380894601,-1652.469022911 -gdb_75942,CC1=CCOC(=O)C1O,2.19701,1.83324,1.07066,3.6339,70.48,-0.2538,-0.0064,0.2474,1100.8051,0.13551,-459.006782,-458.998407,-458.997463,-459.039851,31.423,-1713.2432695611,-1723.097043388,-1732.579959396,-1597.598380933 -gdb_75943,CC1C(=N)OCC=C1C,2.24661,1.54233,1.15269,3.1447,82.71,-0.2442,0.0111,0.2553,1163.0636,0.170991,-403.177014,-403.167775,-403.166831,-403.211318,34.11,-1944.127676003,-1956.105567795,-1967.367471818,-1809.405258757 -gdb_75944,CC1C(=O)CCC=C1C,2.11383,1.68413,1.01536,2.6569,85.04,-0.234,-0.0101,0.2239,1220.1425,0.182417,-387.138663,-387.129498,-387.128554,-387.172675,34.799,-2068.6662496881,-2081.579757399,-2093.434657427,-1927.383225847 -gdb_75945,CC1C(=O)NCC=C1C,2.20997,1.62421,1.03521,3.5202,82.17,-0.2353,0.0186,0.2539,1196.7349,0.171812,-403.207844,-403.198689,-403.197745,-403.242184,34.098,-1963.473778473,-1975.504381021,-1986.766285044,-1828.773951551 -gdb_75946,CC1C(=O)OCC=C1C,2.26742,1.56748,1.1116,4.3363,77.82,-0.2484,0.0073,0.2557,1154.8339,0.158891,-423.078806,-423.069747,-423.068803,-423.113029,33.146,-1894.772210626,-1905.974501294,-1916.643409312,-1766.736529284 -gdb_75947,CC1=CCCC(=O)N1C,2.13969,1.81394,1.03391,3.0899,82.92,-0.2068,0.0031,0.2099,1178.1502,0.171906,-403.207617,-403.198739,-403.197795,-403.240943,33.69,-1963.3313339301,-1975.535756471,-1986.797660494,-1827.995212882 -gdb_75948,CN1C(=O)CCN=C1N,2.22384,1.88529,1.07006,2.5029,75.14,-0.2278,-0.0008,0.227,1105.1318,0.149888,-435.327072,-435.318583,-435.317639,-435.360043,32.107,-1741.082078837,-1751.752241873,-1761.828153886,-1618.277940028 -gdb_75949,CC1=CCNC(=O)N1C,2.19863,1.84874,1.02801,3.1386,79.42,-0.1992,0.019,0.2182,1157.1508,0.160674,-419.266595,-419.257525,-419.256581,-419.300803,33.229,-1851.736388388,-1862.931148948,-1873.600056966,-1723.331104245 -gdb_75950,CC1=CCOC(=O)N1C,2.26508,1.84701,1.06459,4.4861,75.3,-0.2158,0.0048,0.2206,1119.6892,0.147988,-439.138861,-439.130116,-439.129171,-439.172416,32.083,-1783.8530922771,-1794.363240518,-1804.438525022,-1661.77560889 -gdb_75951,NC1=NCCC(=O)C1O,2.29068,1.62817,1.1711,3.0768,70.96,-0.2422,-0.0265,0.2157,1075.1829,0.136956,-455.169236,-455.16075,-455.159806,-455.202454,32.043,-1654.309506808,-1664.092999627,-1673.575915635,-1538.397926855 -gdb_75952,CC1C(=N)OCCC1=O,2.07108,1.87884,1.0809,3.4717,73.41,-0.2526,-0.0278,0.2248,1111.9772,0.147752,-439.127171,-439.118705,-439.117761,-439.160577,31.731,-1776.517512067,-1787.202735319,-1797.278647332,-1654.346529839 -gdb_75953,CC1C(=N)OCOC1=N,2.3979,1.68575,1.16116,2.5435,71.14,-0.2768,-0.0055,0.2713,1066.5247,0.137013,-455.164869,-455.15651,-455.155566,-455.198786,30.589,-1651.5691750051,-1661.432361467,-1670.9152774751,-1536.096223843 -gdb_75954,CC1C(=N)OCOC1=O,2.19197,1.9274,1.11747,3.4358,66,-0.2793,-0.0116,0.2676,1051.0277,0.124851,-475.072662,-475.064684,-475.06374,-475.105407,29.595,-1605.979391137,-1615.193105784,-1624.083025787,-1496.50856356 -gdb_75955,CC1C(=O)CCCC1=O,1.94505,1.90263,1.06604,3.5601,76.23,-0.2466,-0.0357,0.2109,1143.4553,0.159126,-423.09011,-423.081395,-423.08045,-423.123728,32.555,-1901.8655723621,-1913.283726126,-1923.952006635,-1773.4502480751 -gdb_75956,CC1C(=O)CCNC1=O,2.10263,1.8372,1.05312,3.6312,72.95,-0.2462,-0.0243,0.2219,1123.4663,0.148616,-439.155241,-439.146631,-439.145687,-439.188961,31.772,-1794.1316896971,-1804.726551653,-1814.802463666,-1672.157745295 -gdb_75957,CC1C(=O)CCOC1=O,2.07575,1.89192,1.08701,3.7499,68.63,-0.2609,-0.0355,0.2254,1091.1057,0.135444,-459.02922,-459.02085,-459.019906,-459.06259,30.867,-1727.3233165031,-1737.1802278751,-1746.663143883,-1611.8673080841 -gdb_75958,CC1C(=O)CNCC1=O,2.17994,1.58343,1.21198,3.4054,72.24,-0.2411,-0.0375,0.2035,1089.8233,0.147594,-439.120089,-439.111445,-439.110501,-439.153765,32.043,-1772.0734933291,-1782.647019979,-1792.722931992,-1650.071938531 -gdb_75959,CC1C(=O)OCOC1=O,2.20736,1.93102,1.11896,3.2174,61.28,-0.2871,-0.0238,0.2633,1032.2248,0.112518,-494.973578,-494.965694,-494.96475,-495.006294,28.742,-1556.0742278761,-1564.458375625,-1572.755299623,-1453.3227666711 -gdb_75960,CN1C(=N)CCCC1=O,2.11711,1.89366,1.04377,0.9874,78.57,-0.2519,-0.0099,0.242,1139.6238,0.161749,-419.271581,-419.263226,-419.262282,-419.304788,31.71,-1854.865148262,-1866.508577757,-1877.177485775,-1725.83172761 -gdb_75961,CN1C(=N)CCNC1=O,2.20232,1.91406,1.06315,1.842,75.04,-0.2463,0.0052,0.2515,1105.1656,0.150864,-435.332278,-435.324015,-435.323071,-435.365192,31.198,-1744.348890691,-1755.160870761,-1765.236782774,-1621.508983869 -gdb_75962,CN1C(=N)CCOC1=O,2.25773,1.92129,1.08342,1.8904,71.18,-0.2593,-0.0064,0.2529,1076.6307,0.138043,-455.204908,-455.196835,-455.195891,-455.237809,30.025,-1676.694007856,-1686.7366618921,-1696.2195779,-1560.58350755 -gdb_75963,CN1C(=N)CNCC1=O,2.12834,1.93466,1.05599,2.5765,75.04,-0.2322,-0.0127,0.2195,1111.0873,0.150501,-435.308969,-435.300594,-435.29965,-435.342245,31.196,-1729.72228341,-1740.463982472,-1750.539894485,-1607.109534846 -gdb_75964,CN1C(=N)COCC1=N,2.1447,1.95764,1.064,2.5432,77.38,-0.2318,-0.0045,0.2273,1107.4636,0.149675,-435.2822,-435.273642,-435.272697,-435.3166,31.244,-1712.924494989,-1723.551359904,-1733.626644408,-1591.017066541 -gdb_75965,CN1C(=N)COCC1=O,2.14998,1.96449,1.06519,2.4888,72.01,-0.2534,-0.0179,0.2355,1088.4208,0.137493,-455.185472,-455.177207,-455.176263,-455.218635,30.362,-1664.497742932,-1674.41991524,-1683.902831248,-1548.551649984 -gdb_75966,CN1C(=N)NCCC1=O,2.19529,1.92599,1.06479,4.1599,75.74,-0.2347,0.0005,0.2352,1104.697,0.150424,-435.326081,-435.317687,-435.316742,-435.35917,31.513,-1740.460217418,-1751.189993809,-1761.265278313,-1617.730124671 -gdb_75967,CN1C(=N)OCCC1=O,2.2487,1.93023,1.08365,2.7847,72.02,-0.2502,-0.0088,0.2414,1076.7024,0.137733,-455.203762,-455.195554,-455.19461,-455.236837,30.301,-1675.974882542,-1685.932822863,-1695.415738871,-1559.973568802 -gdb_75968,CN1C(=N)OCOC1=N,2.37421,1.96565,1.12787,2.8195,69.21,-0.2422,0.0119,0.2541,1032.8861,0.1263,-471.234848,-471.226813,-471.225869,-471.267873,29.438,-1546.877455972,-1556.054775097,-1564.9446951,-1437.222140749 -gdb_75969,CN1C(=N)OCOC1=O,2.38884,1.97274,1.12725,2.8579,63.94,-0.2639,-0.0021,0.2619,1014.5681,0.114274,-491.140616,-491.132772,-491.131828,-491.173389,28.372,-1500.016966379,-1508.425586979,-1516.722510977,-1396.941083021 -gdb_75970,CN1C(=O)CCCC1=O,2.11969,1.90856,1.04773,2.5657,73.73,-0.257,-0.0219,0.2352,1119.6905,0.149044,-439.176195,-439.167716,-439.166772,-439.209843,31.098,-1807.2805132831,-1817.957578918,-1828.033490931,-1685.261388233 -gdb_75971,CN1C(=O)CCNC1=O,2.20433,1.92856,1.06666,3.3329,70.28,-0.2568,-0.0086,0.2482,1085.5389,0.138152,-455.236516,-455.228107,-455.227163,-455.270051,30.56,-1696.528312328,-1706.36012334,-1715.843039348,-1580.815652728 -gdb_75972,CN1C(=O)CCOC1=O,2.25631,1.93891,1.08813,2.6141,66.51,-0.2713,-0.0207,0.2506,1056.5863,0.125462,-475.108913,-475.100766,-475.099821,-475.142126,29.355,-1628.727219896,-1637.834885522,-1646.724178016,-1519.5500665311 -gdb_75973,CN1C(=O)CNCC1=O,2.15214,1.94684,1.06178,2.7715,70.49,-0.2464,-0.0237,0.2227,1089.8621,0.137536,-455.209611,-455.201216,-455.200272,-455.243201,30.454,-1679.645182683,-1689.485778821,-1698.968694829,-1563.967036078 -gdb_75974,CN1C(=O)COCC1=O,2.15347,1.96876,1.06755,1.2049,66.79,-0.2636,-0.0321,0.2314,1069.7354,0.124756,-475.086741,-475.07841,-475.077466,-475.120394,29.689,-1614.8140903481,-1623.8062943181,-1632.696214321,-1505.913040943 -gdb_75975,CN1C(=O)OCOC1=O,2.39593,1.98379,1.13219,2.0317,58.75,-0.2938,-0.0154,0.2784,994.4841,0.101983,-511.045377,-511.037555,-511.036611,-511.07859,27.41,-1452.524575223,-1460.058448277,-1467.76237627,-1356.462359958 -gdb_75976,NC1C(=N)OCOC1=N,2.44447,1.62406,1.29762,2.4655,67.79,-0.2662,-0.0106,0.2556,1012.2812,0.126967,-471.212696,-471.204785,-471.203841,-471.245293,29.721,-1532.976876604,-1542.232006845,-1551.121926848,-1423.052987529 -gdb_75977,NC1C(=N)OCOC1=O,2.44514,1.67874,1.19999,2.8432,63.29,-0.2571,-0.0278,0.2293,1015.8631,0.113864,-491.102416,-491.094289,-491.093345,-491.135821,29.267,-1476.046122579,-1484.277158132,-1492.57408213,-1373.366824909 -gdb_75978,C1OC(=O)C(C(=O)O1)N,2.47909,1.62142,1.29753,2.8643,57.84,-0.2828,-0.0377,0.2451,975.946,0.102274,-511.010028,-511.002314,-511.00137,-511.04256,28.052,-1430.342759582,-1437.944403608,-1445.648331601,-1333.853210688 -gdb_75979,OC1C(=N)OCCC1=O,2.0808,1.94191,1.11531,4.7408,66.59,-0.2476,-0.0308,0.2168,1054.6579,0.12433,-475.049681,-475.041712,-475.040768,-475.082457,30.161,-1591.5586068081,-1600.777969036,-1609.667889039,-1482.10723201 -gdb_75980,OC1C(=N)OCOC1=N,2.20673,1.9685,1.14989,4.3598,64.17,-0.2764,-0.0076,0.2689,1014.2174,0.11351,-491.091306,-491.083638,-491.082694,-491.123606,29.044,-1469.074497589,-1477.593559773,-1485.890483771,-1365.701802474 -gdb_75981,OC1C(=N)OCOC1=O,2.2229,1.97321,1.15194,4.6926,59.34,-0.2761,-0.0205,0.2556,995.3269,0.101339,-510.992981,-510.98548,-510.984536,-511.02512,28.095,-1419.645613659,-1427.380917102,-1435.084845095,-1322.909453728 -gdb_75982,C1CC(=O)C(C(=O)C1)O,1.99534,1.93246,1.09941,4.6773,69.56,-0.2477,-0.0473,0.2004,1084.567,0.135927,-459.012772,-459.004651,-459.003707,-459.045607,30.802,-1717.0020484711,-1727.0152095841,-1736.498125592,-1601.2103227371 -gdb_75983,OC1C(=O)CCNC1=O,2.12811,1.89038,1.085,5.1874,66.11,-0.2497,-0.0283,0.2214,1066.4689,0.125463,-475.076562,-475.068576,-475.067632,-475.109361,29.931,-1608.4266762371,-1617.635370812,-1626.525290815,-1498.989734146 -gdb_75984,OC1C(=O)CCOC1=O,2.30262,1.59432,1.30287,3.0113,61.65,-0.2604,-0.0589,0.2014,1006.574,0.112197,-494.940792,-494.932658,-494.931714,-494.974057,29.578,-1535.5007178021,-1543.727988301,-1552.024912299,-1433.0937590381 -gdb_75985,C1C(=O)C(C(=O)CN1)O,2.05797,1.94028,1.08879,4.98,66.52,-0.2423,-0.0454,0.1969,1064.7179,0.124194,-475.042799,-475.034721,-475.033777,-475.075561,30.331,-1587.2400898701,-1596.391053617,-1605.28097362,-1477.779929946 -gdb_75986,CC1C(C#C)C(C)C1=O,1.92949,1.6739,1.09818,2.4083,81.56,-0.2392,-0.0202,0.219,1174.3452,0.156033,-385.874144,-385.864267,-385.863323,-385.909018,35.913,-1903.0208164311,-1913.7104322461,-1924.379340264,-1775.6496671201 -gdb_75987,CC1C(C#C)C(O)C1=O,1.881,1.76659,1.16268,2.7586,74.26,-0.238,-0.0297,0.2082,1105.9928,0.132868,-421.796586,-421.787159,-421.786215,-421.830795,34.414,-1718.0192405601,-1727.2135024281,-1736.6964184361,-1603.3457358641 -gdb_75988,CC1C(C#C)N(C)C1=O,2.1805,1.55773,1.02479,3.2506,79.9,-0.2459,0.0234,0.2693,1187.144,0.145476,-401.941436,-401.931683,-401.930738,-401.976285,34.627,-1796.642980715,-1806.5212273931,-1816.596511897,-1675.6335176461 -gdb_75989,CC1C(C#N)C(C)C1=O,1.9809,1.66684,1.0965,3.7079,76.37,-0.2553,-0.037,0.2183,1149.406,0.145772,-401.981453,-401.971954,-401.97101,-402.016216,33.807,-1821.754008368,-1831.791642332,-1841.867554345,-1700.690579525 -gdb_75990,CC1C(C#N)C(O)C1=O,1.88679,1.7877,1.15919,3.7923,69.19,-0.2589,-0.0483,0.2106,1084.8435,0.122406,-437.902572,-437.893414,-437.89247,-437.936791,32.461,-1635.9222380901,-1644.3961196261,-1653.2860396291,-1527.6323824511 -gdb_75991,CC1C(C#N)N(C)C1=O,2.18532,1.57125,1.02795,2.6634,74.78,-0.2652,0.0028,0.2679,1162.1139,0.135072,-418.046775,-418.037366,-418.036422,-418.081455,32.646,-1714.139979922,-1723.3449094431,-1732.8278254511,-1599.4018417991 -gdb_75992,CN1C(C#C)C(O)C1=N,2.05273,1.68434,1.10258,3.7056,77.04,-0.2326,0.0165,0.2492,1125.8546,0.133783,-417.955322,-417.945656,-417.944712,-417.990169,34.397,-1656.7523993451,-1665.796059053,-1675.278975061,-1542.119055225 -gdb_75993,CN1C(C#C)C(O)C1=O,2.13409,1.61819,1.0619,3.8899,72.7,-0.2445,0.0103,0.2548,1129.5753,0.122005,-437.862175,-437.852752,-437.851808,-437.896723,33.289,-1610.572757017,-1618.8803486681,-1627.770268671,-1502.489351839 -gdb_75994,CN1C(C#N)C(N)C1=N,2.07538,1.67449,1.0851,3.1314,75.63,-0.2429,0.0063,0.2492,1129.0426,0.136078,-414.182391,-414.172864,-414.17192,-414.217258,33.323,-1638.365130627,-1647.495386577,-1656.978302585,-1523.384146521 -gdb_75995,CN1C(C#N)C(N)C1=O,2.13646,1.61714,1.04874,2.6664,71.28,-0.244,0.0019,0.246,1131.5089,0.124231,-434.088851,-434.079523,-434.078579,-434.123435,32.303,-1591.938877262,-1600.305454759,-1609.195374762,-1483.517872242 -gdb_75996,CN1C(C#N)C(O)C1=N,2.05521,1.70213,1.10516,3.7624,71.97,-0.2516,-0.0012,0.2504,1102.5759,0.12329,-434.060681,-434.051295,-434.05035,-434.095467,32.49,-1574.261948732,-1582.592130707,-1591.481423201,-1465.96770053 -gdb_75997,CN1C(C#N)C(O)C1=O,2.13726,1.62715,1.05865,3.2099,67.72,-0.2664,-0.009,0.2574,1109.4772,0.111609,-453.966435,-453.957358,-453.956414,-454.000796,31.322,-1527.392674013,-1535.028203525,-1543.325127523,-1425.569298619 -gdb_75998,OC1C(C#C)C(O)C1=O,1.88608,1.81803,1.22712,2.061,66.95,-0.2402,-0.0399,0.2004,1039.2858,0.109279,-457.717987,-457.708753,-457.707809,-457.752164,33.185,-1532.3644278201,-1539.902065928,-1548.198989926,-1430.7857809361 -gdb_75999,OC1C(C#N)C(O)C1=O,1.90663,1.83096,1.2318,3.2156,62.08,-0.2667,-0.0589,0.2078,1016.3126,0.098809,-473.823005,-473.814041,-473.813097,-473.857159,31.218,-1449.6599966381,-1456.477881923,-1464.1818099161,-1354.4442910141 -gdb_76000,CC1(C#C)C(N)C1C#N,2.63377,1.19303,1.07111,3.5175,81.71,-0.238,0.0031,0.241,1192.1629,0.13379,-380.834,-380.824187,-380.823243,-380.868329,35.797,-1717.29760521,-1726.2496486041,-1735.732564612,-1602.5952351001 -gdb_76001,CC1(C#C)C(O)C1C#C,2.76005,1.1724,1.07268,1.2036,83.69,-0.2366,0.0154,0.252,1196.4371,0.131458,-384.607298,-384.597365,-384.596421,-384.641592,36.846,-1735.9151697311,-1744.7925395541,-1754.275455562,-1621.5510269721 -gdb_76002,CC1(C#C)C(O)C1C#N,2.68563,1.19354,1.07636,3.3677,77.72,-0.2628,0.0005,0.2633,1171.9593,0.121148,-400.713068,-400.703459,-400.702514,-400.74724,34.803,-1653.6826253171,-1661.8741278031,-1670.763420297,-1545.619300427 -gdb_76003,CC1(C#N)C(N)C1C#C,2.61265,1.1918,1.06854,4.1846,81.55,-0.2434,0.0047,0.2481,1193.1107,0.134062,-380.834884,-380.825159,-380.824215,-380.869143,35.605,-1717.852323166,-1726.859587352,-1736.34250336,-1603.106027426 -gdb_76004,CC1(C#N)C(N)C1C#N,2.62808,1.20093,1.07739,2.6133,75.88,-0.2612,-0.0151,0.2461,1164.4251,0.123451,-396.939579,-396.930097,-396.929153,-396.973832,33.728,-1634.945206577,-1643.215775197,-1652.1056952,-1526.57251975 -gdb_76005,CC1(C#N)C(O)C1C#C,2.75047,1.18109,1.07991,4.2982,77.57,-0.2669,-0.0025,0.2645,1167.7636,0.121324,-400.714083,-400.70454,-400.703596,-400.748224,34.586,-1654.319546952,-1662.5524650321,-1671.442385035,-1546.236769283 -gdb_76006,CC1(C#N)C(O)C1C#N,2.67375,1.20293,1.08394,2.4576,71.9,-0.2973,-0.0181,0.2791,1143.75,0.110884,-416.817796,-416.808549,-416.807604,-416.851797,32.676,-1570.796216525,-1578.3256970161,-1586.621993505,-1469.002961563 -gdb_76007,CC1C(C#C)C1(C)C#C,2.5068,1.18784,1.04866,0.6941,90.81,-0.2351,0.0255,0.2605,1254.1862,0.155011,-348.683665,-348.673369,-348.672424,-348.718311,38.281,-1920.1693823831,-1930.5966994361,-1941.264979945,-1792.9111846921 -gdb_76008,CC1C(C#C)C1(C)C#N,2.50179,1.19574,1.05593,4.0515,84.65,-0.2617,0.0076,0.2693,1225.3811,0.144882,-364.791344,-364.781416,-364.780472,-364.825867,36.039,-1839.13475265,-1848.9038127621,-1858.979724775,-1718.1767453191 -gdb_76009,CC1C(C#C)C1(N)C#N,2.53605,1.22419,1.06898,4.3948,81.35,-0.2437,0.0052,0.2489,1192.95,0.133709,-380.832234,-380.822314,-380.82137,-380.866998,35.74,-1716.1894243161,-1725.0743242471,-1734.557240255,-1601.7600206211 -gdb_76010,CC1C(C#C)C1(O)C#C,2.56176,1.23727,1.06203,0.8608,83.93,-0.2385,0.0182,0.2568,1201.9014,0.131241,-384.606946,-384.596895,-384.59595,-384.641506,36.999,-1735.6942865631,-1744.4976103241,-1753.979898823,-1621.4970611981 -gdb_76011,CC1C(C#C)C1(O)C#N,2.5567,1.25008,1.07114,4.0197,77.83,-0.2685,-0.0024,0.2661,1171.2987,0.121043,-400.712724,-400.703085,-400.702141,-400.747017,34.774,-1653.466762221,-1661.6394394371,-1670.52935944,-1545.4793659201 -gdb_76012,CC1C(C#N)C1(C)C#C,2.52939,1.19541,1.05773,3.6806,84.77,-0.2599,0.0066,0.2665,1224.2025,0.144898,-364.791112,-364.781241,-364.780297,-364.825493,36.05,-1838.989170562,-1848.7939986871,-1858.8699107,-1717.942056953 -gdb_76013,CC1C(C#N)C1(C)C#N,2.5268,1.20292,1.06515,2.8364,78.82,-0.2999,-0.0125,0.2874,1195.7028,0.134666,-380.896698,-380.88717,-380.886226,-380.930962,33.916,-1756.641164492,-1765.7720479511,-1775.254963959,-1641.8980062971 -gdb_76014,CC1C(C#N)C1(N)C#C,2.56714,1.22478,1.07294,3.038,81.57,-0.2407,0.0036,0.2443,1190.5306,0.133788,-380.833315,-380.823533,-380.822589,-380.867639,35.701,-1716.8677615451,-1725.8392577181,-1735.322173726,-1602.16225389 -gdb_76015,CC1C(C#N)C1(N)C#N,2.55708,1.23214,1.0792,2.7341,75.58,-0.2672,-0.0144,0.2528,1163.6686,0.1234,-396.937881,-396.928402,-396.927458,-396.972129,33.706,-1633.879696295,-1642.1521474421,-1651.042067445,-1525.503871923 -gdb_76016,CC1C(C#N)C1(O)C#C,2.58974,1.23881,1.06738,3.8275,78.15,-0.2621,0.0009,0.263,1175.9195,0.121271,-400.713872,-400.704371,-400.703427,-400.747904,34.663,-1654.187142553,-1662.446416011,-1671.336336014,-1546.035966403 -gdb_76017,CC1C(C#N)C1(O)C#N,2.59201,1.24524,1.07421,1.98,72.27,-0.2986,-0.0197,0.2789,1148.1173,0.110916,-416.817182,-416.808036,-416.807092,-416.851038,32.592,-1570.410925999,-1578.0037848991,-1586.3007088971,-1468.5266822321 -gdb_76018,CN1C(C#C)C1(C)C#C,2.70571,1.18507,1.07007,1.3539,87.57,-0.2278,0.0143,0.2421,1219.131,0.142884,-364.712162,-364.702017,-364.701073,-364.746662,37.423,-1789.447335012,-1799.0802256711,-1809.156137684,-1668.474894974 -gdb_76019,CN1C(C#C)C1(C)C#N,2.69971,1.19168,1.07637,4.7937,81.43,-0.2501,-0.0042,0.2459,1191.5574,0.132671,-380.818698,-380.808917,-380.807972,-380.853017,35.278,-1707.695462492,-1716.6675861741,-1726.149874673,-1592.9868172921 -gdb_76020,CN1C(C#N)C1(C)C#C,2.72569,1.19405,1.07977,2.7927,81.63,-0.2523,-0.0056,0.2467,1189.1567,0.13264,-380.817912,-380.808157,-380.807213,-380.852173,35.295,-1707.202240418,-1716.190679334,-1725.673595342,-1592.457199696 -gdb_76021,CN1C(C#N)C1(C)C#N,2.72129,1.20044,1.08615,2.4623,75.66,-0.276,-0.0252,0.2508,1161.9277,0.122327,-396.922255,-396.912833,-396.911888,-396.956376,33.249,-1624.074240661,-1632.382459821,-1641.271752315,-1515.618722646 -gdb_76022,NC1(C#C)C(O)C1C#N,2.6646,1.23443,1.08007,4.6761,74.55,-0.2572,-0.0022,0.255,1143.1466,0.110983,-416.76022,-416.751191,-416.750247,-416.793748,33.505,-1534.666758341,-1542.333035794,-1550.629959792,-1432.576691622 -gdb_76023,NC1(C#N)C(O)C1C#C,2.63969,1.23342,1.0775,2.9432,74.52,-0.2543,-0.002,0.2523,1144.3598,0.110887,-416.7593,-416.750206,-416.749262,-416.792909,33.618,-1534.089450061,-1541.714939429,-1550.011863427,-1432.050211571 -gdb_76024,NC1(C#N)C(O)C1C#N,2.66073,1.2401,1.08495,1.6606,68.82,-0.281,-0.0217,0.2593,1116.9581,0.100613,-432.863811,-432.855117,-432.854173,-432.89718,31.5,-1451.066871816,-1458.054184531,-1465.758112524,-1355.254405133 -gdb_76025,NC1C(C#C)C1(N)C#N,2.64999,1.22115,1.07762,5.4423,77.93,-0.2412,0.0038,0.245,1163.5065,0.123226,-396.879101,-396.869629,-396.868685,-396.913038,34.992,-1596.994717275,-1605.271560985,-1614.161480988,-1488.423737604 -gdb_76026,NC1C(C#C)C1(O)C#N,2.63279,1.24843,1.07937,3.5213,75.07,-0.2468,-0.0032,0.2436,1143.176,0.110258,-416.755904,-416.746434,-416.74549,-416.789996,34.289,-1531.958429497,-1539.3479754811,-1547.644899479,-1430.222277854 -gdb_76027,NC1C(C#N)C1(N)C#C,2.62045,1.22248,1.06743,4.9363,78.94,-0.2353,0.0051,0.2404,1171.369,0.123417,-396.879298,-396.869866,-396.868922,-396.913124,34.959,-1597.118336548,-1605.420280618,-1614.310200621,-1488.477703378 -gdb_76028,NC1C(C#N)C1(N)C#N,2.65683,1.2316,1.08718,3.8963,72.36,-0.2585,-0.0154,0.2431,1135.0693,0.112955,-412.984272,-412.975229,-412.974285,-413.017901,32.87,-1514.38629497,-1522.043159788,-1530.340083786,-1411.999416494 -gdb_76029,NC1C(C#N)C1(O)C#C,2.64612,1.246,1.07813,4.0226,75.36,-0.2412,-0.0014,0.2398,1145.8981,0.110371,-416.756588,-416.747203,-416.746259,-416.790514,34.235,-1532.387645653,-1539.830529902,-1548.1274539,-1430.547327516 -gdb_76030,NC1C(C#N)C1(O)C#N,2.64875,1.25227,1.0846,1.6943,69.57,-0.2647,-0.0216,0.2431,1118.4718,0.100036,-432.859867,-432.850866,-432.849921,-432.893585,32.139,-1448.59197632,-1455.386643772,-1463.089944256,-1352.998510278 -gdb_76031,OC1C(C#C)C1(O)C#C,2.91539,1.20307,1.08442,1.9038,76.7,-0.2351,0.0116,0.2467,1145.7357,0.108212,-420.528613,-420.519358,-420.518414,-420.56215,34.902,-1550.2063912171,-1557.731479145,-1566.028403143,-1448.4821622451 -gdb_76032,OC1C(C#C)C1(O)C#N,2.90743,1.21081,1.0905,4.8485,70.69,-0.2646,-0.007,0.2576,1118.2681,0.097938,-436.633214,-436.62432,-436.623376,-436.666596,32.749,-1467.2402887821,-1474.102727206,-1481.806655199,-1371.7961698821 -gdb_76033,OC1C(C#N)C1(O)C#C,2.76525,1.2284,1.07921,5.1945,71.11,-0.2608,-0.0094,0.2514,1127.827,0.097795,-436.632591,-436.623547,-436.622603,-436.666182,33.085,-1466.849350675,-1473.617662749,-1481.321590742,-1371.536381156 -gdb_76034,OC1C(C#N)C1(O)C#N,2.87832,1.22483,1.09604,3.5978,64.99,-0.2908,-0.027,0.2638,1093.0904,0.087176,-452.736241,-452.727501,-452.726557,-452.769741,31.057,-1383.2864871811,-1389.3563817381,-1396.4673137261,-1294.29378831 -gdb_76035,CC1(C=O)C(O)C1C#C,2.75882,1.14822,1.0367,3.1296,77.68,-0.2515,-0.0306,0.2209,1205.1735,0.13177,-421.788371,-421.77854,-421.777596,-421.823191,35.358,-1712.864254125,-1721.805002357,-1731.287918365,-1598.574157428 -gdb_76036,CC1(C=O)C(O)C1C#N,2.67795,1.16808,1.04085,3.5041,71.85,-0.2714,-0.0471,0.2243,1181.39,0.12125,-437.892831,-437.883235,-437.882291,-437.927522,33.511,-1629.8096729211,-1638.008705515,-1646.898625518,-1521.81600153 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-gdb_76065,CC(=O)C1C(O)C1C#C,2.21759,1.41324,1.19475,3.3864,76.47,-0.2393,-0.0308,0.2085,1134.4644,0.13265,-421.798109,-421.788802,-421.787858,-421.832331,34.334,-1718.9749367671,-1728.2444997151,-1737.727415723,-1604.309589688 -gdb_76066,CC(=O)C1C(O)C1C#N,2.24611,1.41944,1.20143,6.0418,71.01,-0.2652,-0.0479,0.2173,1109.2378,0.122372,-437.903953,-437.895022,-437.894078,-437.938027,32.176,-1636.7888280191,-1645.4051540981,-1654.295074101,-1528.407983575 -gdb_76067,CC1C(C#C)C1C(C)=O,2.15989,1.35713,1.13866,2.7346,83.63,-0.2368,-0.0167,0.2201,1209.203,0.155866,-385.869994,-385.85999,-385.859046,-385.90507,36.39,-1900.4166540811,-1911.0265762531,-1921.695484271,-1773.1722615881 -gdb_76068,CC1C(C#C)C1C(N)=O,2.26933,1.35444,1.11268,3.2936,79.35,-0.2392,0.0133,0.2525,1169.5073,0.14605,-401.940747,-401.93122,-401.930275,-401.975076,35.61,-1796.2106270141,-1806.2306907261,-1816.30597523,-1674.8748592651 -gdb_76069,CC1C(C#C)N1C(C)=O,2.05699,1.56923,1.14245,2.9444,79.66,-0.2452,0.0041,0.2493,1146.1318,0.144132,-401.922718,-401.912845,-401.9119,-401.957544,35.474,-1784.897267253,-1794.7002128511,-1804.775497355,-1663.873371477 -gdb_76070,CC1C(C#C)N1C(N)=O,2.10463,1.6024,1.17898,3.0638,75.53,-0.2438,0.0173,0.2611,1102.097,0.133614,-417.987765,-417.978052,-417.977108,-418.022329,35.284,-1677.1106738321,-1686.1248406171,-1695.607756625,-1562.2997446651 -gdb_76071,CC1C(C#N)C1C(C)=O,2.22665,1.35481,1.13919,6.036,78.07,-0.256,-0.0328,0.2233,1183.4807,0.14562,-401.976976,-401.967354,-401.96641,-402.011827,34.27,-1818.944650575,-1828.9051009321,-1838.981012945,-1697.936442524 -gdb_76072,CC1C(C#N)C1C(N)=O,2.28184,1.38835,1.13055,2.1489,73.63,-0.2552,-0.0025,0.2526,1133.5018,0.135709,-418.047859,-418.038644,-418.0377,-418.082163,33.575,-1714.8201996781,-1724.146865945,-1733.629781953,-1599.846118171 -gdb_76073,CC1C(C#N)N1C(C)=O,2.07663,1.59331,1.1567,2.9677,74.28,-0.2625,-0.0142,0.2483,1114.8707,0.133707,-418.027139,-418.017609,-418.016664,-418.061792,33.456,-1701.818213198,-1710.94721413,-1720.429502629,-1587.0631323321 -gdb_76074,CC1C(C#N)N1C(N)=O,2.13079,1.6171,1.19062,2.9305,70.33,-0.2636,-0.0038,0.2598,1073.5501,0.123141,-434.09267,-434.08325,-434.082305,-434.127164,33.3,-1594.335334133,-1602.6441808021,-1611.5334732961,-1485.8578533031 -gdb_76075,CN1C(C#C)C1C(C)=O,2.24995,1.38246,1.16512,1.7043,80.83,-0.2286,-0.0282,0.2005,1169.3016,0.1438,-401.897982,-401.888078,-401.887134,-401.932973,35.582,-1769.3752046291,-1779.1586974481,-1789.234609461,-1648.454847838 -gdb_76076,CN1C(C#C)C1C(N)=O,2.28715,1.39661,1.17966,2.8828,77,-0.2255,0.0046,0.2301,1130.5887,0.133545,-417.968597,-417.958843,-417.957899,-418.003323,35.272,-1665.08258132,-1674.0710202361,-1683.553936244,-1550.3733086111 -gdb_76077,CN1C(C#N)C1C(C)=O,2.30472,1.38595,1.16816,4.8174,75.31,-0.2486,-0.0459,0.2028,1143.5099,0.13347,-418.002923,-417.993385,-417.992441,-418.03771,33.538,-1686.622455254,-1695.746436114,-1705.229352122,-1571.951460594 -gdb_76078,CN1C(C#N)C1C(N)=O,2.20135,1.57892,1.17496,2.0245,69.83,-0.2578,-0.0102,0.2476,1072.7811,0.123396,-434.072511,-434.06331,-434.062366,-434.107363,32.851,-1581.685380202,-1590.131651342,-1599.021571345,-1473.432547594 -gdb_76079,NC(=O)C1C(O)C1C#C,2.22855,1.38393,1.22597,3.7125,71.58,-0.2403,0.0125,0.2528,1095.6059,0.122539,-437.864828,-437.855614,-437.85467,-437.899113,34.071,-1612.237538394,-1620.676279426,-1629.566199429,-1503.989098349 -gdb_76080,NC(=O)C1C(O)C1C#N,2.23781,1.39701,1.22625,4.4852,66.64,-0.2535,-0.003,0.2504,1073.5136,0.112143,-453.970585,-453.961697,-453.960753,-454.004664,32.178,-1529.9968363631,-1537.750965076,-1546.047889074,-1427.996503431 -gdb_76081,[NH3+]C1C(C#C)C1C([O-])=O,2.20793,1.43004,1.23631,6.3144,71.7,-0.249,0.0092,0.2582,1084.9201,0.12384,-437.869552,-437.860929,-437.859984,-437.90295,32.322,-1615.2018909101,-1624.0114897611,-1632.9007822551,-1506.3968503821 -gdb_76082,NC1C(C#N)C1C(N)=O,2.25708,1.41033,1.18933,7.1449,71.44,-0.2371,-0.0017,0.2354,1103.2309,0.124791,-434.092647,-434.08358,-434.082636,-434.126527,33.208,-1594.320901426,-1602.851258772,-1611.741178775,-1485.45813007 -gdb_76083,[NH3+]C1C(C#N)C1C([O-])=O,2.25821,1.42149,1.24077,7.3182,66.58,-0.2666,-0.0102,0.2564,1062.0152,0.113482,-453.97417,-453.965898,-453.964954,-454.007392,30.291,-1532.2464561281,-1540.3871303851,-1548.684054383,-1429.7083479831 -gdb_76084,CC1C(C#C)C1C1CC1,2.26998,1.23089,0.98954,0.7823,89.75,-0.235,0.0502,0.2852,1317.2594,0.180811,-349.898166,-349.888464,-349.88752,-349.933075,36.477,-2054.428070478,-2067.0052333651,-2078.860133393,-1913.963945882 -gdb_76085,CC1C(C#C)C1C1CO1,1.97698,1.67686,1.24835,1.8868,81.47,-0.2392,0.0491,0.2883,1110.8371,0.157345,-385.8175,-385.808314,-385.807369,-385.851272,34.41,-1867.4761966351,-1878.5994211691,-1889.267701678,-1739.4135324061 -gdb_76086,CC1C(C#C)C1N1CC1,2.05358,1.52606,1.17819,0.3534,86.22,-0.2108,0.0439,0.2546,1165.882,0.169223,-365.925347,-365.915884,-365.91494,-365.959702,35.478,-1922.880221263,-1934.7181785481,-1945.980082571,-1788.4458306481 -gdb_76087,CC1C(C#C)N1C1CC1,2.32109,1.315,1.04129,1.0456,86.81,-0.2237,0.0357,0.2594,1250.7637,0.16868,-365.932865,-365.923378,-365.922433,-365.967379,35.675,-1927.597833925,-1939.4207309941,-1950.682007508,-1793.2632172411 -gdb_76088,CC1C(C#N)C1C1CC1,2.29467,1.24349,0.99767,4.1116,84.32,-0.2655,0.0322,0.2977,1286.6275,0.170705,-366.007152,-365.99786,-365.996916,-366.041825,34.262,-1974.213595008,-1986.1588563321,-1997.420760355,-1839.9787522551 -gdb_76089,CC1C(C#N)C1C1CN1,2.03993,1.58503,1.20779,4.4813,79.66,-0.2452,0.02,0.2653,1126.0002,0.159899,-382.044373,-382.035386,-382.034442,-382.078252,33.078,-1848.965936153,-1860.2134074691,-1870.882315487,-1720.6102252211 -gdb_76090,CC1C(C#N)C1C1CO1,2.008,1.70054,1.2671,5.0218,76.15,-0.2738,0.031,0.3048,1079.8279,0.147097,-401.926242,-401.917397,-401.916453,-401.959967,32.276,-1787.108608969,-1797.5566338191,-1807.632545832,-1665.393825784 -gdb_76091,CC1C(C#N)C1N1CC1,2.29248,1.36021,1.06201,4.9459,81.66,-0.2496,0.0363,0.2859,1212.3499,0.15877,-382.040974,-382.031878,-382.030933,-382.075291,33.223,-1846.833033062,-1858.0121058971,-1868.680386406,-1718.752171072 -gdb_76092,CC1C(C#N)N1C1CC1,2.3501,1.32547,1.05012,3.1525,81.4,-0.2479,0.0156,0.2635,1221.4936,0.158453,-382.039904,-382.03079,-382.029845,-382.074252,33.542,-1846.161598432,-1857.3293761051,-1867.997656614,-1718.1001892211 -gdb_76093,CN1C(C#C)C1C1CC1,2.42856,1.23391,1.01562,1.2162,86.56,-0.2191,0.0355,0.2546,1273.9436,0.169103,-365.929413,-365.919936,-365.918991,-365.9639,35.483,-1925.431672857,-1937.2608450161,-1948.52212153,-1791.08011343 -gdb_76094,CN1C(C#C)C1C1CN1,2.43762,1.24668,1.0163,0.7304,83.17,-0.2232,0.0305,0.2537,1248.5167,0.157932,-381.96816,-381.958837,-381.957893,-382.002553,34.468,-1801.141592736,-1812.1782210281,-1822.847129046,-1673.10842143 -gdb_76095,CN1C(C#C)C1C1CO1,2.46699,1.24369,1.01992,1.7283,79.26,-0.2295,0.0279,0.2574,1228.6393,0.145051,-401.849653,-401.840409,-401.839465,-401.884081,33.756,-1739.048322168,-1749.2459709271,-1759.32188294,-1617.77467781 -gdb_76096,CN1C(C#N)C1C1CC1,2.44797,1.24779,1.02471,3.1774,81.17,-0.2431,0.015,0.2581,1243.4673,0.158781,-382.036606,-382.027464,-382.02652,-382.071007,33.405,-1844.09207375,-1855.242281171,-1865.911189189,-1716.063922516 -gdb_76097,CN1C(C#N)C1C1CN1,2.47266,1.25342,1.02441,3.9541,77.84,-0.2442,0.0095,0.2537,1219.779,0.147604,-398.074132,-398.065167,-398.064223,-398.108348,32.403,-1719.03580514,-1729.407901401,-1739.483813414,-1597.268938708 -gdb_76098,CN1C(C#N)C1C1CO1,2.50131,1.25252,1.02957,3.5069,73.88,-0.2536,0.0068,0.2604,1198.8307,0.134754,-417.955418,-417.946535,-417.945591,-417.989658,31.676,-1656.812640209,-1666.347639464,-1675.830555472,-1541.798398126 -gdb_76099,NC1C(C#N)C1N1CC1,2.30577,1.39382,1.07867,5.5363,78.06,-0.2356,0.0337,0.2692,1176.1782,0.147891,-398.082446,-398.073474,-398.07253,-398.116634,32.762,-1724.252914966,-1734.620618664,-1744.696530677,-1602.468478282 -gdb_76100,OC1C(C#C)C1C1CC1,2.42522,1.24076,1.01398,1.042,82.61,-0.2382,0.0382,0.2764,1254.6808,0.157143,-385.821558,-385.812152,-385.811208,-385.85623,35.118,-1870.022628157,-1881.0078007111,-1891.676708729,-1742.5247220281 -gdb_76101,OC1C(C#C)C1C1CO1,2.52689,1.26804,1.14775,2.2231,73.91,-0.2532,0.0265,0.2797,1140.097,0.13349,-421.741393,-421.732405,-421.731461,-421.775577,33.143,-1683.3851363231,-1692.8548746421,-1702.33779065,-1568.6959439021 -gdb_76102,OC1C(C#C)C1N1CC1,2.29674,1.42046,1.09205,2.9259,79.5,-0.2249,0.0502,0.275,1168.3505,0.145691,-401.855195,-401.846244,-401.8453,-401.88918,33.722,-1742.525977046,-1752.9074859421,-1762.983397955,-1620.9743462011 -gdb_76103,OC1C(C#N)C1C1CC1,2.39881,1.26256,1.01638,3.7815,77.52,-0.2632,0.0264,0.2896,1229.8553,0.147098,-401.929206,-401.920259,-401.919315,-401.963524,32.912,-1788.968545645,-1799.352564577,-1809.42847659,-1667.6258752971 -gdb_76104,OC1C(C#N)C1C1CN1,2.43723,1.26382,1.01895,5.1889,74.21,-0.2465,0.0211,0.2676,1205.3614,0.135934,-417.967194,-417.958414,-417.95747,-418.001339,31.914,-1664.202186193,-1673.8018188751,-1683.284734883,-1549.128330755 -gdb_76105,OC1C(C#N)C1C1CO1,2.47311,1.25958,1.02369,4.6853,70.35,-0.2729,0.0194,0.2923,1185.4246,0.123132,-437.849635,-437.840958,-437.840014,-437.883763,31.148,-1602.703794157,-1611.479507522,-1620.369427525,-1494.356835199 -gdb_76106,OC1C(C#N)C1N1CC1,2.31919,1.43787,1.10435,5.4055,74.29,-0.2515,0.0316,0.2831,1137.7174,0.135521,-417.96379,-417.955244,-417.954299,-417.997574,31.491,-1662.0661455571,-1671.812615345,-1681.294903844,-1546.76575937 -gdb_76107,CC12CC1C(C#C)C2O,3.05963,1.32307,1.11786,1.4464,81.44,-0.2518,0.0375,0.2893,1149.6066,0.157164,-385.831304,-385.822067,-385.821123,-385.864859,35.191,-1876.1383308711,-1887.2295524461,-1897.898460464,-1747.9394971891 -gdb_76108,CC12CC1C(C#N)C2O,3.16169,1.29556,1.11002,4.21,76.47,-0.2708,0.0233,0.2941,1134.9286,0.146972,-401.938369,-401.929536,-401.928592,-401.971706,33.049,-1794.7184106121,-1805.1739655701,-1815.249877583,-1672.7601539351 -gdb_76109,CC12CN1C(C#C)C2O,3.05679,1.37184,1.13927,0.8658,78.02,-0.2405,0.0215,0.262,1115.5922,0.145522,-401.869019,-401.859945,-401.859001,-401.902398,34.313,-1751.200661462,-1761.504986751,-1771.580898764,-1629.268760163 -gdb_76110,CC12CN1C(C#N)C2N,2.9872,1.37583,1.13499,3.216,76.36,-0.2432,0.0089,0.2521,1113.0152,0.147977,-398.095943,-398.087116,-398.086172,-398.129158,33.137,-1732.722403939,-1743.181096442,-1753.257008455,-1610.3274009981 -gdb_76111,CC12CN1C(C#N)C2O,3.1354,1.35405,1.13887,4.0373,73.08,-0.2535,0.006,0.2595,1096.7924,0.135072,-417.974082,-417.965354,-417.96441,-418.007304,32.309,-1668.5244681851,-1678.156731335,-1687.639647343,-1552.87142194 -gdb_76112,CC12NC1C(C#C)C2O,3.24704,1.28843,1.1113,2.9776,78.45,-0.2349,0.0472,0.2821,1141.6242,0.146203,-401.871991,-401.863131,-401.862187,-401.905184,33.999,-1753.06561821,-1763.5042304251,-1773.580142438,-1631.0170002371 -gdb_76113,CC12NC1C(C#N)C2N,3.16089,1.3052,1.11212,4.9234,76.87,-0.2401,0.029,0.2691,1131.7469,0.14849,-398.100384,-398.09166,-398.090715,-398.133527,32.991,-1735.5091714081,-1746.032497338,-1756.107781842,-1613.0689878191 -gdb_76114,CC12NC1C(C#N)C2O,3.24747,1.3021,1.11921,6.0559,73.06,-0.2551,0.0269,0.282,1112.3902,0.136036,-417.980412,-417.971953,-417.971008,-418.013396,31.808,-1672.496600155,-1682.297663226,-1691.779951725,-1556.694206768 -gdb_76115,CC12OC1C(C#C)C2O,3.27421,1.31294,1.12513,2.0836,74.61,-0.2454,0.0398,0.2852,1116.4835,0.133169,-421.756459,-421.74759,-421.746646,-421.78977,33.46,-1692.8391869171,-1702.3835988071,-1711.866514815,-1577.6021791391 -gdb_76116,CC12OC1C(C#N)C2N,3.20535,1.3233,1.12342,4.5906,73.1,-0.2481,0.0218,0.2699,1108.8855,0.135471,-417.984866,-417.976162,-417.975218,-418.01809,32.398,-1675.2915252411,-1684.9388486071,-1694.421764615,-1559.639734014 -gdb_76117,CC12OC1C(C#N)C2O,3.27827,1.32463,1.13139,5.3192,69.32,-0.2705,0.0188,0.2893,1088.9322,0.123004,-437.863655,-437.8552,-437.854255,-437.896738,31.257,-1611.5014703371,-1620.4164907001,-1629.305783194,-1502.4987644741 -gdb_76118,CC1C(C#C)C2CC12C,2.95511,1.28609,1.08201,0.9495,88.58,-0.2482,0.05,0.2983,1212.2545,0.180631,-349.903157,-349.893677,-349.892733,-349.936829,36.531,-2057.5599678971,-2070.2764377821,-2082.13133781,-1916.319614668 -gdb_76119,CC1C(C#C)C2CC12O,2.96075,1.30808,1.09354,1.1687,80.86,-0.2503,0.0492,0.2995,1156.2498,0.156949,-385.8258,-385.816595,-385.815651,-385.859204,35.425,-1872.6845213351,-1883.7958231981,-1894.464731216,-1744.3909337941 -gdb_76120,CC1C(C#C)C2NC12C,3.07482,1.28053,1.0854,2.2626,85.62,-0.2253,0.0516,0.2769,1194.1324,0.169226,-365.942663,-365.933347,-365.932403,-365.97619,35.727,-1933.746167107,-1945.6763682151,-1956.938272238,-1798.7921990401 -gdb_76121,CC1C(C#C)C2OC12C,3.13146,1.29451,1.09582,2.0937,81.71,-0.2447,0.0455,0.2901,1170.9154,0.15631,-385.829166,-385.819895,-385.818951,-385.862749,35.077,-1874.7967166291,-1885.8666028981,-1896.535510916,-1746.6154531991 -gdb_76122,CC1C(C#C)N2CC12C,2.94182,1.34414,1.11012,1.7991,85.01,-0.2302,0.033,0.2631,1172.946,0.168952,-365.942202,-365.932856,-365.931912,-365.975747,35.677,-1933.4568854581,-1945.3682612961,-1956.630165319,-1798.5142125531 -gdb_76123,CC1C(C#N)C2CC12C,2.9593,1.29871,1.0903,4.3817,83.1,-0.2687,0.0306,0.2992,1182.4969,0.170464,-366.01234,-366.003237,-366.002292,-366.04584,34.384,-1977.4691117,-1989.5329722251,-2000.794248739,-1842.4982008901 -gdb_76124,CC1C(C#N)C2CC12O,2.96368,1.32278,1.10304,3.6503,75.56,-0.268,0.0299,0.2979,1126.1833,0.146733,-401.934709,-401.925864,-401.92492,-401.967968,33.291,-1792.421727672,-1802.869752522,-1812.945664535,-1670.414525293 -gdb_76125,CC1C(C#N)C2NC12C,3.07253,1.29656,1.09456,5.6675,80.13,-0.2423,0.0318,0.2741,1163.3453,0.159028,-382.051822,-382.042877,-382.041933,-382.08518,33.598,-1853.640250694,-1864.914077388,-1875.582985406,-1724.957607573 -gdb_76126,CC1C(C#N)C2OC12C,3.13187,1.30963,1.1046,5.3153,76.3,-0.2683,0.0247,0.293,1140.84,0.146108,-401.937277,-401.928381,-401.927437,-401.970685,32.94,-1794.033170784,-1804.4491926751,-1814.525104688,-1672.119467246 -gdb_76127,CC1C(C#N)N2CC12C,2.94524,1.35879,1.1196,4.2375,79.53,-0.2511,0.0121,0.2632,1143.5083,0.158651,-382.049226,-382.040233,-382.039289,-382.082612,33.615,-1852.01123733,-1863.254943592,-1873.92385161,-1723.346164461 -gdb_76128,CN1C(C#N)C2CC12C,3.11096,1.35127,1.13568,3.761,80.12,-0.2278,0.0153,0.2431,1130.4335,0.158332,-382.042303,-382.033289,-382.032345,-382.075678,33.711,-1847.666992523,-1858.8975210961,-1869.566429114,-1718.995017055 -gdb_76129,OC1C(C#C)C2CC12O,3.06679,1.34547,1.13038,1.4415,73.69,-0.2436,0.0352,0.2789,1093.8051,0.133616,-421.753682,-421.744808,-421.743863,-421.786817,33.975,-1691.0965944241,-1700.6378687691,-1710.120157268,-1575.749145062 -gdb_76130,OC1C(C#N)C2CC12O,3.15531,1.32095,1.12215,3.2843,68.9,-0.2752,0.0231,0.2983,1079.0235,0.123321,-437.860555,-437.852062,-437.851118,-437.893534,31.872,-1609.556192437,-1618.4473674581,-1627.337287461,-1500.488225638 -gdb_76131,CC(=O)C1C(O)C1(C)C,2.25104,1.2945,1.11457,3.356,81.2,-0.2371,-0.0237,0.2135,1248.3503,0.179301,-424.246573,-424.23635,-424.235406,-424.281306,38.012,-1999.7048931151,-2011.953868795,-2023.808768823,-1858.618279591 -gdb_76132,CC(=O)C1C(O)C1(C)O,2.27056,1.30614,1.1221,2.1278,73.65,-0.2329,-0.0279,0.205,1199.5608,0.15529,-460.170578,-460.160532,-460.159588,-460.205199,37.063,-1815.6841138111,-1826.266425587,-1836.935333605,-1687.6421573791 -gdb_76133,CC1(C)C([NH3+])C1C([O-])=O,2.21035,1.35849,1.12614,6.4186,76.11,-0.2443,0.0266,0.2709,1197.0741,0.170633,-440.316364,-440.306887,-440.305943,-440.350148,35.899,-1894.8952023901,-1906.7231195311,-1917.985023554,-1759.590456792 -gdb_76134,CC1(C)C(O)C1C(N)=O,2.27797,1.32263,1.1285,4.5399,77.25,-0.2311,0.0147,0.2458,1205.6854,0.169083,-440.318127,-440.308038,-440.307093,-440.352639,37.598,-1896.0015007571,-1907.4453823901,-1918.7066589041,-1761.1535817111 -gdb_76135,CC1([NH3+])C(N)C1C([O-])=O,2.23072,1.31992,1.14421,13.9049,75.49,-0.1742,-0.0295,0.1447,1174.6198,0.159181,-456.286637,-456.27707,-456.276126,-456.320739,35.683,-1727.637071003,-1738.5193320811,-1749.188240099,-1598.9092472341 -gdb_76136,CC1([NH3+])C(O)C1C([O-])=O,2.27439,1.38114,1.15392,13.997,70.66,-0.1896,-0.0334,0.1562,1135.6626,0.145981,-476.177957,-476.168787,-476.167843,-476.211846,33.758,-1671.7103313781,-1681.9531607851,-1692.0290727981,-1549.586412325 -gdb_76137,CC1(O)C([NH3+])C1C([O-])=O,2.25591,1.3574,1.1301,5.2064,69.03,-0.2475,0.0222,0.2697,1149.835,0.146811,-476.24169,-476.23249,-476.231546,-476.275233,34.803,-1711.7033624751,-1721.927366612,-1732.003278625,-1589.362325308 -gdb_76138,CC1(O)C(O)C1C(N)=O,2.33452,1.31197,1.1326,4.9291,70.3,-0.2362,0.0113,0.2475,1160.612,0.145395,-476.242578,-476.232874,-476.23193,-476.276612,36.438,-1712.2605904671,-1722.168330068,-1732.244242081,-1590.2276602191 -gdb_76139,CC1C(C(C)=O)C1(C)C,2.13203,1.2529,1.09449,2.4951,88.31,-0.2358,-0.0093,0.2265,1316.0273,0.202608,-388.317475,-388.306667,-388.305723,-388.35278,39.999,-2180.5297690821,-2194.1893849941,-2207.230277032,-2026.6871526061 -gdb_76140,CC1C(C(C)=O)C1(C)O,2.15493,1.26217,1.10388,1.8801,80.86,-0.2378,-0.0129,0.225,1266.7223,0.178729,-424.242569,-424.231974,-424.23103,-424.27773,38.971,-1997.1923470791,-2009.207889411,-2021.062789439,-1856.3743074071 -gdb_76141,CC1C(C(N)=O)C1(C)C,2.16383,1.26927,1.11005,3.1672,84.52,-0.241,0.0285,0.2695,1274.6595,0.192216,-404.388143,-404.377411,-404.376466,-404.423313,39.733,-2076.27040375,-2089.088530093,-2101.535798617,-1928.7204475261 -gdb_76142,CC1C(C(N)=O)C1(C)O,2.21901,1.25703,1.11694,2.8202,77.47,-0.2422,0.025,0.2672,1228.609,0.16879,-440.314201,-440.303961,-440.303017,-440.348757,38.395,-1893.5379004231,-1904.8870281971,-1916.1489322201,-1758.717591773 -gdb_76143,CC1C(C([O-])=O)C1(C)[NH3+],2.16601,1.27885,1.13751,14.6247,79.44,-0.168,-0.0288,0.1392,1214.9007,0.169611,-440.237448,-440.227524,-440.22658,-440.272023,36.666,-1845.374702146,-1856.9221227641,-1868.1840267871,-1710.566316167 -gdb_76144,CC1N(C(C)=O)C1(C)C,2.12723,1.39045,1.11638,3.4236,84.35,-0.2355,0.0198,0.2552,1253.3971,0.190615,-404.371741,-404.360863,-404.359919,-404.40738,39.312,-2065.978001132,-2078.704511161,-2091.152407194,-1918.722346629 -gdb_76145,CC1N(C(N)=O)C1(C)C,2.18849,1.40868,1.15042,3.1835,80.25,-0.2367,0.0458,0.2825,1206.8829,0.180509,-420.437605,-420.427178,-420.426234,-420.472464,38.645,-1958.704082564,-1970.8244188991,-1982.679318927,-1817.336345008 -gdb_76146,CN1C(C(C)=O)C1(C)C,2.24941,1.26517,1.11803,1.7284,85.63,-0.2211,-0.0204,0.2007,1277.2363,0.190471,-404.349396,-404.338673,-404.337729,-404.384609,39.323,-2051.956312527,-2064.780086451,-2077.227982484,-1904.43333919 -gdb_76147,CN1C(C(N)=O)C1(C)C,2.30037,1.26874,1.13783,2.5894,81.63,-0.2177,0.0162,0.2339,1237.3734,0.180015,-420.420565,-420.409852,-420.408908,-420.455798,39.108,-1948.011329204,-1959.952197965,-1971.807097993,-1806.878280014 -gdb_76148,CC1(C)C(N)C1(N)C#N,2.08071,1.45598,1.19133,4.7404,81.04,-0.2253,0.0301,0.2553,1167.5993,0.169696,-399.322398,-399.311862,-399.310918,-399.357149,38.733,-1874.4823346201,-1885.6457197301,-1896.907623753,-1739.680223731 -gdb_76149,CC1(C)C(N)C1(O)C#N,2.10527,1.48054,1.19071,6.0143,77.21,-0.2459,0.0251,0.2709,1145.9904,0.157434,-419.20467,-419.194658,-419.193713,-419.23881,37.275,-1812.8778935631,-1823.4815406451,-1834.1498211541,-1684.429938808 -gdb_76150,CC1(C)C(O)C1(C)C#C,2.07186,1.419,1.17378,0.6824,86.26,-0.2265,0.0535,0.28,1203.5409,0.178169,-387.050008,-387.039196,-387.038252,-387.084709,40.587,-2013.034439293,-2024.9144396811,-2036.769339709,-1872.183769153 -gdb_76151,CC1(C)C(O)C1(C)C#N,2.06787,1.43579,1.18633,3.4577,80.67,-0.2579,0.036,0.2938,1174.5358,0.168091,-403.159376,-403.148959,-403.148014,-403.193893,38.339,-1933.0596722611,-1944.298358451,-1955.559634965,-1798.470914432 -gdb_76152,CC1(C)C(O)C1(N)C#N,2.09562,1.46105,1.18854,4.3145,77.07,-0.2423,0.0267,0.269,1148.2107,0.157144,-419.201251,-419.191012,-419.190068,-419.235604,37.866,-1810.7324402921,-1821.193642831,-1831.862550849,-1682.4181449541 -gdb_76153,CC1(C)C(O)C1(O)C#C,2.11668,1.46119,1.18175,1.5972,79.42,-0.2305,0.02,0.2505,1156.1424,0.154732,-422.973864,-422.96349,-422.962546,-423.008238,38.924,-1828.9201611481,-1839.297277481,-1849.966185499,-1700.979233665 -gdb_76154,CC1(C)C(O)C1(O)C#N,2.11063,1.47342,1.19307,2.4565,73.88,-0.2551,0,0.2551,1129.142,0.144413,-439.079416,-439.06937,-439.068426,-439.113688,36.854,-1746.5508197721,-1756.244578804,-1766.320490817,-1624.9232603381 -gdb_76155,CC1(N)C(N)C1(C)C#N,2.06861,1.44882,1.20122,4.7042,80.81,-0.2344,0.0357,0.2702,1166.0116,0.169677,-399.323855,-399.313363,-399.312418,-399.358339,38.915,-1875.396615233,-1886.587610739,-1897.848887253,-1740.426959441 -gdb_76156,CC1(N)C(N)C1(N)C#N,2.10714,1.47113,1.20559,5.2029,77.64,-0.2296,0.023,0.2525,1138.6107,0.158464,-415.36486,-415.354367,-415.353423,-415.399546,38.532,-1752.523450434,-1762.8246381781,-1773.493546196,-1624.057925427 -gdb_76157,CC1(N)C(N)C1(O)C#N,2.14461,1.48392,1.2022,6.5864,73.99,-0.2396,0.0306,0.2702,1120.675,0.146474,-435.248817,-435.238991,-435.238047,-435.282675,36.885,-1691.976362042,-1701.807545545,-1711.883457558,-1569.728823716 -gdb_76158,CC1(N)C(O)C1(C)C#N,2.09317,1.45026,1.20147,3.6213,77.28,-0.2375,0.0305,0.2681,1145.4758,0.15695,-419.202409,-419.192065,-419.191121,-419.236825,38.074,-1811.459095714,-1821.854409808,-1832.523317826,-1683.184333443 -gdb_76159,CC1(N)C(O)C1(N)C#N,2.12951,1.46995,1.2078,4.1745,74.09,-0.2323,0.014,0.2462,1118.6941,0.145533,-435.24147,-435.231027,-435.230083,-435.276294,37.832,-1687.366053419,-1696.810063869,-1706.885975882,-1565.724688787 -gdb_76160,CC1(N)C(O)C1(O)C#N,2.15442,1.47778,1.20491,3.3124,70.66,-0.2464,0.0059,0.2522,1103.0888,0.133495,-455.12405,-455.114205,-455.113261,-455.157999,36.446,-1625.9548851341,-1634.885593222,-1644.3685092301,-1510.50201426 -gdb_76161,CC1(O)C(N)C1(C)C#N,2.0935,1.45044,1.20587,4.2681,77.2,-0.2502,0.0342,0.2844,1147.4858,0.1569,-419.206462,-419.196088,-419.195144,-419.240935,38.111,-1814.002389691,-1824.378878515,-1835.047786533,-1685.763395433 -gdb_76162,CC1(O)C(N)C1(N)C#N,2.1285,1.46986,1.21041,4.3711,73.98,-0.2254,0.0272,0.2526,1121.1189,0.1459,-435.247783,-435.237513,-435.236568,-435.282275,37.604,-1691.3275177361,-1700.880087243,-1710.955371747,-1569.4778201161 -gdb_76163,CC1(O)C(N)C1(O)C#N,2.15005,1.49443,1.21058,5.3799,70.27,-0.2436,0.0211,0.2647,1099.6373,0.133631,-455.129461,-455.119715,-455.118771,-455.163334,36.17,-1629.350336333,-1638.3431678121,-1647.82608382,-1513.849774775 -gdb_76164,CC1(O)C(O)C1(C)C#C,2.10196,1.44361,1.19191,2.8316,79.01,-0.2347,0.0527,0.2874,1157.3694,0.154122,-422.971039,-422.960386,-422.959442,-423.005602,39.613,-1827.1474482231,-1837.3494895451,-1848.0183975631,-1699.325119941 -gdb_76165,CC1(O)C(O)C1(C)C#N,2.11791,1.44699,1.20544,4.7209,73.79,-0.2588,0.0361,0.2949,1129.2257,0.144153,-439.081895,-439.07172,-439.070776,-439.116164,37.274,-1748.106414583,-1757.719224954,-1767.795136967,-1626.4769726221 -gdb_76166,CC1(O)C(O)C1(N)C#N,2.1581,1.45001,1.21238,3.0487,70.66,-0.2563,0.0225,0.2788,1105.2528,0.132965,-455.126985,-455.116785,-455.115841,-455.161411,37.027,-1627.7966240491,-1636.504566442,-1645.98748245,-1512.643074968 -gdb_76167,CC1(O)C(O)C1(O)C#C,2.16243,1.47406,1.19868,0.6145,72.49,-0.2287,0.0198,0.2485,1111.2138,0.130805,-458.896078,-458.885922,-458.884978,-458.930235,37.889,-1643.7755132251,-1652.511693523,-1661.9946095311,-1528.813354389 -gdb_76168,CC1(O)C(O)C1(O)C#N,2.15441,1.48672,1.21134,3.0614,67.04,-0.2599,-0.0034,0.2564,1083.7789,0.120482,-475.003206,-474.993415,-474.992471,-475.037262,35.755,-1562.3951260331,-1570.471166863,-1579.361086866,-1453.746962755 -gdb_76169,CC1C(C)(C)C1(C)C#C,1.98844,1.39623,1.16682,0.9497,93.56,-0.2312,0.0579,0.2891,1259.6296,0.2016,-351.124815,-351.113622,-351.112678,-351.159955,41.949,-2196.3097379051,-2209.7283903611,-2222.769282399,-2042.6196061161 -gdb_76170,CC1C(C)(C)C1(C)C#N,1.98294,1.41371,1.17913,4.4111,87.74,-0.2683,0.0405,0.3088,1230.4503,0.191514,-367.234589,-367.223766,-367.222822,-367.26959,39.733,-2116.5897395271,-2129.3513900601,-2141.799286093,-1969.1897579541 -gdb_76171,CC1C(C)(C)C1(N)C#N,2.03043,1.42751,1.18319,3.3641,84.6,-0.2626,0.0334,0.296,1203.2606,0.180641,-383.281675,-383.27105,-383.270106,-383.316401,39.233,-1997.5324569571,-2009.5291740191,-2021.384074047,-1856.3372843761 -gdb_76172,CC1C(C)(C)C1(O)C#C,2.05646,1.42097,1.18095,1.0841,86.71,-0.2323,0.0357,0.268,1210.3955,0.177822,-387.050623,-387.039703,-387.038759,-387.08553,40.703,-2013.420357328,-2025.2325867441,-2037.087486772,-1872.6989540421 -gdb_76173,CC1C(C)(C)C1(O)C#N,2.05132,1.43667,1.19138,3.8402,80.96,-0.2672,0.0172,0.2844,1182.4897,0.167716,-403.15796,-403.147454,-403.14651,-403.192638,38.483,-1932.1711195171,-1943.3539574061,-1954.615861429,-1797.6833906371 -gdb_76174,CC1C(C)(N)C1(N)C#N,2.06342,1.44132,1.19598,4.9697,81.24,-0.2262,0.0311,0.2573,1173.567,0.169847,-399.324309,-399.313861,-399.312917,-399.35889,38.634,-1875.6815043191,-1886.900110221,-1898.162014244,-1740.7727169 -gdb_76175,CC1C(C)(N)C1(O)C#N,2.09354,1.44767,1.21041,6.1114,77.4,-0.2454,0.0257,0.271,1150.2805,0.157434,-419.206877,-419.19689,-419.195946,-419.240994,37.21,-1814.2628059261,-1824.8821407331,-1835.551048751,-1685.800418464 -gdb_76176,CC1C(C)(O)C1(C)C#C,2.05568,1.4173,1.18461,1.7141,86.29,-0.2348,0.0515,0.2863,1206.9224,0.177874,-387.053059,-387.042147,-387.041203,-387.08787,40.785,-2014.9489692521,-2026.7662187401,-2038.621118768,-1874.1673251021 -gdb_76177,CC1C(C)(O)C1(C)C#N,2.049,1.43539,1.19735,4.6102,80.65,-0.2684,0.0344,0.3028,1177.988,0.167775,-403.162219,-403.151683,-403.150739,-403.19687,38.559,-1934.8436803481,-1946.007692967,-1957.26959699,-1800.339008725 -gdb_76178,CC1C(C)(O)C1(N)C#N,2.07869,1.43865,1.20358,2.9738,77.47,-0.2486,0.02,0.2686,1153.9752,0.157573,-419.210754,-419.200722,-419.199777,-419.244963,37.261,-1816.6956583191,-1827.286755221,-1837.95503573,-1688.291001685 -gdb_76179,CC1C(C)(O)C1(O)C#C,2.10766,1.43461,1.19916,2.09,79.16,-0.2377,0.0246,0.2623,1161.3284,0.154356,-422.978588,-422.968072,-422.967127,-423.013227,39.192,-1831.8845136641,-1842.172523719,-1852.8408042281,-1704.109876066 -gdb_76180,CC1C(C)(O)C1(O)C#N,2.10389,1.44973,1.20894,3.5249,73.67,-0.2611,0.0051,0.2662,1133.9143,0.144117,-439.084903,-439.074781,-439.073837,-439.119293,37.043,-1749.9939616551,-1759.640030003,-1769.7159420161,-1628.4404482831 -gdb_76181,CN1C(C)(C)C1(C)C#C,2.06898,1.42707,1.18776,1.5755,90.28,-0.2195,0.0474,0.2669,1223.563,0.189321,-367.157691,-367.146552,-367.145608,-367.192913,41.266,-2068.335552445,-2080.898910134,-2093.346806167,-1921.074250361 -gdb_76182,CN1C(C)(C)C1(C)C#N,2.06041,1.44414,1.19948,4.9198,84.53,-0.2403,0.029,0.2693,1195.5782,0.179116,-383.266259,-383.255457,-383.254513,-383.301367,39.159,-1987.858778213,-1999.744426182,-2011.59932621,-1846.9033140701 -gdb_76183,CC1(C)C(O)C1(C)C=O,1.96575,1.47509,1.24211,2.1539,80.93,-0.2419,-0.0206,0.2213,1172.2565,0.178613,-424.231068,-424.2205,-424.219555,-424.26565,39.102,-1989.9753660701,-2002.0078511451,-2013.8621236641,-1848.793998687 -gdb_76184,CC1(C)C(O)C1(O)C=O,2.0282,1.51212,1.2333,2.5574,73.98,-0.2397,-0.0239,0.2158,1128.3666,0.154998,-460.156729,-460.14653,-460.145585,-460.191082,37.661,-1806.9937416701,-1817.480044569,-1828.148325078,-1678.783612826 -gdb_76185,CC1(O)C(O)C1(C)C=O,2.0188,1.53187,1.27504,3.3784,74.13,-0.2411,-0.0325,0.2086,1112.0282,0.155311,-460.162381,-460.152435,-460.151491,-460.196306,37.226,-1810.5404225381,-1821.1854852141,-1831.8543932321,-1682.061719842 -gdb_76186,CC1(O)C(O)C1(O)C=O,2.19705,1.42926,1.17184,2.0797,67.52,-0.2462,-0.0349,0.2114,1115.2995,0.131764,-496.086187,-496.076537,-496.075593,-496.120081,35.826,-1626.3947689431,-1635.447841286,-1644.930757294,-1511.0115515681 -gdb_76187,CC1C(C)(C)C1(C)C=O,2.00605,1.32991,1.12353,3.2943,88.02,-0.24,-0.0119,0.2281,1277.9244,0.202116,-388.305247,-388.29417,-388.293226,-388.340873,40.448,-2172.8565890301,-2186.3474050211,-2199.388297059,-2019.2154029431 -gdb_76188,CC1C(C)(C)C1(O)C=O,2.08184,1.37136,1.14608,2.5799,82.1,-0.2403,-0.0286,0.2117,1222.0161,0.178805,-424.236761,-424.226265,-424.22532,-424.271598,38.741,-1993.5477748071,-2005.6254405301,-2017.4797130491,-1852.5264222191 -gdb_76189,CC1C(C)(O)C1(C)C=O,2.0769,1.35301,1.13566,4.1058,81.01,-0.2422,-0.0155,0.2268,1225.296,0.178246,-424.233206,-424.222404,-424.221459,-424.268437,39.318,-1991.3169803121,-2003.202628281,-2015.0569008,-1850.54286627 -gdb_76190,CC1C(C)(O)C1(O)C=O,2.13699,1.3963,1.16443,1.6665,74.96,-0.2441,-0.0365,0.2076,1169.4723,0.155293,-460.165442,-460.155422,-460.154478,-460.199828,37.098,-1812.4612275871,-1823.059854597,-1833.728762615,-1684.2718065401 -gdb_76191,CN1C(C)(C)C1(C)C=O,2.09392,1.3608,1.14975,3.2038,84.46,-0.2275,-0.0208,0.2067,1237.7446,0.18978,-404.339301,-404.328227,-404.327283,-404.375149,39.878,-2045.621609172,-2058.2251274371,-2070.67302347,-1898.4971040501 -gdb_76192,CC1(C)C(O)C11CCC1,2.18494,1.39584,1.16902,1.3257,86.38,-0.2377,0.069,0.3068,1229.4965,0.203721,-388.269362,-388.259175,-388.258231,-388.303952,38.433,-2150.3384285651,-2164.3877275661,-2177.428619604,-1996.047143154 -gdb_76193,CC1(C)C(O)C11CCO1,2.17756,1.46594,1.21176,1.4334,79.21,-0.2192,0.064,0.2832,1170.4672,0.180024,-424.191085,-424.181161,-424.180217,-424.22543,36.783,-1964.8856737231,-1977.322274594,-1989.1771746221,-1823.555586707 -gdb_76194,CC1(C)C(O)C11COC1,2.19279,1.40599,1.17491,3.159,78.81,-0.2374,0.0643,0.3018,1185.2078,0.180362,-424.186336,-424.176564,-424.17562,-424.220464,36.408,-1961.9056334821,-1974.437615721,-1986.292515749,-1820.439377013 -gdb_76195,CC1(O)C(O)C11CCC1,2.20424,1.42154,1.18268,1.9977,79.33,-0.2266,0.0669,0.2935,1181.7298,0.180067,-424.193726,-424.183809,-424.182865,-424.228204,37.28,-1966.5429249921,-1978.983918426,-1990.838818454,-1825.2962966731 -gdb_76196,CC1(O)C(O)C11CCO1,2.2153,1.47168,1.22246,2.5728,72.28,-0.2213,0.0579,0.2792,1127.8117,0.156142,-460.110313,-460.10066,-460.099716,-460.144449,35.677,-1777.8672839261,-1788.696206739,-1799.3651147571,-1649.5209856291 -gdb_76197,CC1(O)C(O)C11COC1,2.22245,1.42585,1.18648,4.0435,71.84,-0.2377,0.0585,0.2963,1138.5394,0.15655,-460.110131,-460.100581,-460.099637,-460.144133,35.331,-1777.7530772881,-1788.646633528,-1799.315541546,-1649.3226927851 -gdb_76198,CC1C(C)(C)C11CCC1,2.09543,1.38158,1.15862,0.0542,93.57,-0.2411,0.0831,0.3242,1283.1444,0.227398,-352.345422,-352.334962,-352.334018,-352.380347,39.629,-2334.399995954,-2350.0557179951,-2364.282602043,-2167.203987958 -gdb_76199,CC1C(C)(C)C11CCO1,2.10388,1.44236,1.19885,1.5664,86.46,-0.2161,0.0785,0.2946,1225.0485,0.203537,-388.268247,-388.258003,-388.257059,-388.302955,38.066,-2149.63875603,-2163.6522870181,-2176.693179056,-1995.4215166811 -gdb_76200,CC1C(C)(C)C11COC1,2.11501,1.38452,1.16061,2.0546,85.99,-0.237,0.0684,0.3054,1240.2819,0.203836,-388.263067,-388.252954,-388.25201,-388.297545,37.737,-2146.38825941,-2160.4839940771,-2173.524886115,-1992.0266929911 -gdb_76201,CC1C(C)(O)C11CCC1,2.11982,1.43197,1.19447,1.2309,86.6,-0.2345,0.0696,0.3041,1223.0644,0.20384,-388.272571,-388.262441,-388.261497,-388.30709,38.413,-2152.3521049461,-2166.4371719601,-2179.478063998,-1998.0162663961 -gdb_76202,CC1C(C)(O)C11CCO1,2.16787,1.47374,1.21707,1.2546,79.46,-0.2194,0.0648,0.2842,1172.2335,0.179843,-424.194829,-424.184848,-424.183904,-424.229291,36.897,-1967.2350674191,-1979.635900277,-1991.490800305,-1825.978398956 -gdb_76203,CC1C(C)(O)C11COC1,2.18431,1.41376,1.17695,3.1277,79.07,-0.2372,0.0603,0.2975,1187.9645,0.180139,-424.189808,-424.17996,-424.179015,-424.224074,36.562,-1964.0843447301,-1976.568636285,-1988.422908804,-1822.704684503 -gdb_76204,CC1(C2(N1C)COC2)C,2.24875,1.38701,1.1937,2.0736,82.9,-0.2252,0.0672,0.2924,1201.9436,0.191644,-404.300636,-404.290614,-404.289669,-404.335016,37.13,-2021.358973687,-2034.6226314201,-2047.069899944,-1873.313285353 -gdb_76205,CC1(CC(C1O)(C)C)C,2.1596,1.33271,1.19208,1.4001,88.26,-0.2443,0.0636,0.3079,1268.963,0.226097,-389.496989,-389.486111,-389.485167,-389.531569,42.168,-2292.833799794,-2308.2265955641,-2322.453479612,-2125.1652775211 -gdb_76206,CC1(C)CC(C)(O)C1O,2.257,1.35593,1.22559,2.6022,81.48,-0.2405,0.0595,0.2999,1210.1014,0.202321,-425.430372,-425.419724,-425.41878,-425.464769,40.987,-2114.697799892,-2128.4571897351,-2141.4980817731,-1960.0293815721 -gdb_76207,CC1(C(C(O1)(C)C)O)C,2.13927,1.44664,1.23235,0.4475,81.35,-0.2439,0.0568,0.3008,1203.9572,0.201787,-425.432338,-425.421593,-425.420649,-425.466981,40.913,-2115.9314825861,-2129.630004056,-2142.670896094,-1961.41743148 -gdb_76208,CC1(O)CC(C)(O)C1O,2.29263,1.3492,1.25023,1.8752,74.88,-0.2456,0.0631,0.3087,1162.7979,0.178268,-461.352086,-461.341582,-461.340638,-461.38625,40.168,-1929.2393974691,-1941.311415611,-1953.166315639,-1787.5397076521 -gdb_76209,CC1C(CC1(C)C)(C)C,2.10323,1.31121,1.18176,0.0728,95.46,-0.2673,0.0717,0.339,1318.2341,0.24955,-353.569017,-353.557961,-353.557016,-353.603694,43.359,-2474.365250895,-2491.4240830601,-2506.836331609,-2293.6426588951 -gdb_76210,CC1C(C)(C)CC1(C)O,2.14653,1.31511,1.19449,1.2443,88.5,-0.2493,0.0715,0.3208,1269.7806,0.225665,-389.498661,-389.487753,-389.486809,-389.533223,42.386,-2293.8829948421,-2309.2569653421,-2323.48384939,-2126.2031774071 -gdb_76211,CC1C(OC1(C)C)(C)C,2.08445,1.42351,1.22218,1.5474,88.39,-0.2359,0.0722,0.3081,1253.1247,0.225293,-389.505744,-389.494775,-389.493831,-389.54056,42.133,-2298.327641089,-2313.6633335401,-2327.890217588,-2130.8072109401 -gdb_76212,CC1C(C)(O)CC1(C)O,2.22274,1.33769,1.22855,1.8252,81.82,-0.2464,0.0677,0.314,1211.2845,0.202135,-425.429869,-425.419279,-425.418335,-425.464046,41.191,-2114.3821628651,-2128.1779482301,-2141.2188402681,-1959.575692565 -gdb_76213,CC1=CC(=O)C(=O)C1O,2.44508,1.6048,1.00063,4.1968,70.97,-0.2382,-0.0933,0.1449,1121.097,0.110872,-457.802747,-457.794213,-457.793269,-457.836129,30.827,-1585.5520906601,-1593.528985068,-1601.8259090661,-1483.4745741211 -gdb_76214,CC1C(C)=CC(=O)C1=O,2.36999,1.56169,0.99863,5.7403,77.74,-0.2271,-0.0864,0.1408,1172.1498,0.134516,-421.881508,-421.872661,-421.871717,-421.915297,32.165,-1771.3085598581,-1780.8667769461,-1790.349692954,-1656.3715013821 -gdb_76215,CC1C(N)=CC(=O)C1=O,2.40544,1.59731,1.01205,8.0122,76.43,-0.2141,-0.0617,0.1524,1130.6579,0.123786,-437.944339,-437.935476,-437.934532,-437.978044,32.294,-1662.1314064931,-1670.790403184,-1679.680323187,-1553.519011228 -gdb_76216,CN1C(C)=CC(=O)C1=N,2.54989,1.6227,1.0041,5.1237,80.25,-0.2196,-0.0723,0.1473,1149.2859,0.135811,-418.059731,-418.050785,-418.049841,-418.093683,32.097,-1722.269986526,-1731.7654527141,-1741.248368722,-1607.075021851 -gdb_76217,CC1=CC(=O)C(=O)N1C,2.49741,1.64177,1.00302,6.5462,75.02,-0.2339,-0.085,0.1489,1134.9407,0.123361,-437.949774,-437.94103,-437.940086,-437.983206,31.389,-1665.541917908,-1674.2755881701,-1683.165508173,-1556.758212686 -gdb_76218,NC1=CC(=O)C(=O)C1O,2.49591,1.63851,1.01723,6.1766,69.56,-0.2266,-0.0697,0.157,1077.8985,0.100737,-473.867101,-473.85892,-473.857976,-473.899902,30.4,-1477.330633502,-1484.639858334,-1492.343786327,-1381.265908201 -gdb_76219,CC1=CC2CC2(C)C1O,2.56272,1.49897,1.16646,1.3403,84.28,-0.2229,0.0168,0.2396,1157.0042,0.181794,-387.097526,-387.088333,-387.087389,-387.130735,35.7,-2042.8524119551,-2055.7483494141,-2067.603249442,-1901.0654983871 -gdb_76220,CC1=CC2CC2(O)C1O,2.61504,1.51078,1.16879,1.8058,76.99,-0.2204,0.0118,0.2321,1109.8754,0.157995,-423.018724,-423.009781,-423.008837,-423.051702,34.632,-1857.0702148881,-1868.3452966001,-1879.0142046181,-1728.2532848411 -gdb_76221,CC1=CC2NC2(C)C1O,2.67452,1.49178,1.19846,2.264,80.64,-0.2275,0.0103,0.2378,1126.6418,0.170865,-403.141552,-403.132715,-403.131771,-403.174468,34.395,-1921.874951845,-1934.1051022551,-1945.367006278,-1786.281552107 -gdb_76222,CC1=CC2OC2(C)C1O,2.72675,1.50677,1.19526,1.9517,76.5,-0.2411,-0.0036,0.2375,1108.3096,0.157932,-423.025299,-423.016459,-423.015514,-423.058296,33.901,-1861.1960865631,-1872.535801702,-1883.204082211,-1732.391079187 -gdb_76223,CC1C(C)=CC2CC12C,2.49198,1.48224,1.14919,0.3021,91.52,-0.2139,0.029,0.2429,1205.4865,0.205238,-351.171957,-351.162562,-351.161618,-351.205257,36.911,-2225.8917671831,-2240.4386808211,-2253.479572859,-2071.0470188341 -gdb_76224,CC1C(C)=CC2CC12O,2.53429,1.49591,1.15453,1.3819,84.31,-0.2174,0.0252,0.2426,1158.0008,0.181533,-387.094811,-387.085683,-387.084738,-387.127862,35.824,-2041.1487250201,-2054.0854505641,-2065.939723083,-1899.2626650301 -gdb_76225,CC1C(C)=CC2NC12C,2.56354,1.48896,1.16066,1.4408,88.03,-0.2189,0.0221,0.241,1180.7594,0.193805,-367.213618,-367.204346,-367.203402,-367.246863,36.128,-2103.4302482881,-2117.1651652801,-2129.613061313,-1954.9283609111 -gdb_76226,CC1C(C)=CC2OC12C,2.61703,1.50003,1.16246,1.9368,83.76,-0.2313,0.0092,0.2406,1160.5785,0.180964,-387.099732,-387.090483,-387.089539,-387.133049,35.532,-2044.2366968091,-2057.0974937641,-2068.952393792,-1902.5175542131 -gdb_76227,NC1=NC2CC2(O)C1O,2.65464,1.58921,1.20561,1.0228,69.08,-0.2132,0.0163,0.2295,1038.9643,0.136288,-455.133999,-455.12562,-455.124676,-455.166316,33.053,-1632.197972175,-1642.0486084571,-1651.531524465,-1515.721006613 -gdb_76228,CC1(O)CN=C(N)C1O,2.4639,1.49981,1.16952,3.4509,72.38,-0.2231,0.0257,0.2489,1108.726,0.158779,-456.361018,-456.351583,-456.350639,-456.394456,36.339,-1774.311817932,-1785.276910198,-1795.945818216,-1645.167328187 -gdb_76229,CC1=CCC(C)(C)C1O,2.37951,1.37999,1.15951,1.4084,87.16,-0.2392,0.0202,0.2594,1226.5124,0.20438,-388.317398,-388.307385,-388.306441,-388.351471,38.739,-2180.4814508891,-2194.6399364561,-2207.680828494,-2025.8657433251 -gdb_76230,CC1=CCC(C)(O)C1O,2.46227,1.41937,1.13446,0.7323,80.36,-0.2383,0.0217,0.26,1187.5018,0.181059,-424.249691,-424.239954,-424.23901,-424.284042,37.113,-2001.6614661771,-2014.2154112311,-2026.0703112591,-1860.3351442151 -gdb_76231,CC1C(C)=CCC1(C)C,2.30892,1.40736,1.10773,0.2902,94.19,-0.2229,0.0344,0.2573,1277.1892,0.227768,-352.389054,-352.378892,-352.377947,-352.423067,39.983,-2361.779468642,-2377.6221883651,-2391.848444904,-2194.0111724381 -gdb_76232,CC1C(C)=CCC1(C)O,2.38237,1.38399,1.15171,1.0849,87.35,-0.2263,0.0347,0.2611,1228.3101,0.203951,-388.317911,-388.307906,-388.306961,-388.351909,38.936,-2180.803363006,-2194.9668686451,-2208.007133174,-2026.1405922671 -gdb_76233,CC1=CCC2(CC2)C1O,2.79533,1.39229,1.06222,1.4067,84.81,-0.2377,0.0229,0.2606,1205.3962,0.18244,-387.095997,-387.087001,-387.086057,-387.129948,34.836,-2041.8929506941,-2054.9125074261,-2066.767407454,-1900.5716488041 -gdb_76234,CC1=CCC2(CN2)C1O,2.80772,1.48201,1.08708,2.7363,80.89,-0.2368,0.0254,0.2622,1155.6672,0.171526,-403.140856,-403.132296,-403.131352,-403.173766,33.471,-1921.4382055811,-1933.8421759841,-1945.104080007,-1785.8410407891 -gdb_76235,CC1=CCC2(CO2)C1O,2.83478,1.50044,1.09554,1.9688,77.29,-0.2418,0.0205,0.2623,1132.7926,0.158648,-423.023361,-423.014833,-423.013889,-423.056224,32.977,-1859.9799741211,-1871.5154720681,-1882.184380086,-1731.0908805391 -gdb_76236,CC1C(C)=CCC11CC1,2.67436,1.34129,1.09777,0.2963,91.56,-0.2253,0.0343,0.2596,1243.4084,0.205686,-351.167474,-351.158208,-351.157264,-351.201124,36.243,-2223.0786443361,-2237.7065066351,-2250.747398673,-2068.4535241371 -gdb_76237,CC1C(C)=CCC11CO1,2.72248,1.36184,1.09945,1.8158,84.38,-0.234,0.028,0.262,1201.8362,0.181558,-387.094259,-387.085183,-387.084238,-387.127958,34.698,-2040.8023400521,-2053.7716960641,-2065.625968583,-1899.3229058941 -gdb_76238,NC1=NCC2(CO2)C1O,2.88855,1.56424,1.13263,1.2345,69.46,-0.2316,0.0242,0.2558,1060.8403,0.137104,-455.139235,-455.131252,-455.130308,-455.171461,31.32,-1635.483609299,-1645.582739145,-1655.065655153,-1518.949540418 -gdb_76239,CC1C(C#C)C(=O)N1C,2.38532,1.44176,1.0021,3.8143,80.61,-0.2416,0.0275,0.2692,1207.4062,0.145322,-401.942861,-401.933136,-401.932192,-401.97758,34.745,-1797.5371810401,-1807.4329979701,-1817.508909983,-1676.4461418011 -gdb_76240,CC1C(C#N)C(=O)N1C,2.38641,1.45778,1.00896,5.8698,75.34,-0.2642,0.0075,0.2717,1178.6183,0.135106,-418.049145,-418.039811,-418.038867,-418.083633,32.635,-1715.6271762521,-1724.879168948,-1734.362084956,-1600.7685564011 -gdb_76241,CC1C(C)C(=O)C1C#C,2.49691,1.35294,1.02703,2.828,82.38,-0.2366,-0.0216,0.215,1216.9421,0.156247,-385.871541,-385.861833,-385.860889,-385.906051,35.805,-1901.387410504,-1912.1830753401,-1922.851983358,-1773.7878479171 -gdb_76242,CC1C(C)C(=O)C1C#N,2.48503,1.36979,1.03252,5.3629,77.09,-0.2626,-0.0408,0.2218,1188.8367,0.146006,-401.978143,-401.968813,-401.967868,-402.012478,33.696,-1819.6769535781,-1829.8206365631,-1839.895921067,-1698.344950883 -gdb_76243,CC1C(O)C(=O)C1C#C,2.69949,1.33163,1.05968,1.9285,74.93,-0.2481,-0.0336,0.2145,1151.1735,0.132587,-421.794401,-421.784841,-421.783896,-421.828765,34.619,-1716.648133395,-1725.758936566,-1735.2412250651,-1602.071892594 -gdb_76244,CC1C(O)C(=O)C1C#N,2.67562,1.34573,1.06007,3.8576,69.83,-0.2717,-0.0527,0.2191,1126.595,0.122271,-437.9002,-437.890979,-437.890035,-437.934498,32.574,-1634.4337867421,-1642.868135211,-1651.758055214,-1526.193504314 -gdb_76245,CC1C(O)C(C#C)C1=O,1.93465,1.66921,1.19885,1.3187,74.66,-0.2428,-0.0362,0.2066,1097.5034,0.132699,-421.796033,-421.786593,-421.785649,-421.830605,34.43,-1717.6722280831,-1726.858332334,-1736.341248342,-1603.226509154 -gdb_76246,CC1N(C)C(C#C)C1=O,2.11076,1.43408,1.00316,2.6195,80.69,-0.2374,-0.0283,0.2092,1237.6405,0.143846,-401.905868,-401.896166,-401.895222,-401.940498,35.085,-1774.323740603,-1784.2339902401,-1794.309902253,-1653.176853063 -gdb_76247,CC1N(C)C(C#N)C1=O,2.09294,1.44967,1.01365,5.3314,75.33,-0.2566,-0.0481,0.2086,1208.7069,0.133586,-418.011046,-418.001708,-418.000763,-418.045492,33.029,-1691.7197108611,-1700.9691935211,-1710.45148202,-1576.8347356321 -gdb_76248,OC1C(O)C(=O)C1C#C,2.77186,1.36507,1.08134,1.8233,68.22,-0.2521,-0.042,0.2101,1101.3776,0.109487,-457.71767,-457.70874,-457.707796,-457.751364,32.697,-1532.1655074671,-1539.893908311,-1548.190832309,-1430.283773736 -gdb_76249,CC1C(C)C(=N)N1C=O,2.43503,1.41474,0.97518,4.7901,79.25,-0.2526,-0.0238,0.2288,1232.0852,0.158537,-419.239853,-419.230424,-419.22948,-419.274291,33.995,-1834.95554271,-1845.9250275391,-1856.5939355571,-1706.6945856371 -gdb_76250,CC1C(C)C(=O)C1C=O,2.39018,1.37975,1.00926,2.9076,76.99,-0.2435,-0.0335,0.2099,1214.6569,0.156158,-423.048453,-423.038787,-423.037842,-423.083435,34.589,-1875.7254299491,-1886.5468226541,-1897.2151031631,-1748.1660279381 -gdb_76251,CC1C(C)C(=O)N1C=N,2.42086,1.40686,0.96826,5.3403,80.62,-0.2446,-0.0183,0.2263,1246.099,0.158409,-419.238289,-419.228743,-419.227799,-419.272915,34.181,-1833.9741186341,-1844.8701849101,-1855.5390929281,-1705.8311332531 -gdb_76252,CC1C(C)C(=O)N1C=O,2.43504,1.40008,0.96681,5.9451,75.18,-0.2525,-0.0354,0.2171,1225.4643,0.145989,-439.136906,-439.127525,-439.126581,-439.171403,33.246,-1782.6263121821,-1792.737364699,-1802.813276712,-1661.1399422731 -gdb_76253,CC1C(C=O)C(=O)N1C,2.34816,1.45483,0.99825,3.4086,75.23,-0.2492,-0.0303,0.2188,1198.266,0.145365,-439.119725,-439.110009,-439.109065,-439.155196,33.487,-1771.8450800531,-1781.745917055,-1791.821829068,-1650.96990391 -gdb_76254,CC1C(N)C(=O)N1C=O,2.52179,1.37835,0.96823,4.9316,71.75,-0.2417,-0.0395,0.2022,1200.0389,0.135126,-455.180106,-455.170753,-455.169809,-455.214616,32.919,-1661.1305296381,-1670.369972154,-1679.852888162,-1546.029691313 -gdb_76255,CC1C(O)C(=N)N1C=N,2.50956,1.43268,0.99982,3.5267,77.21,-0.2379,-0.0186,0.2193,1189.6258,0.147261,-435.264543,-435.255098,-435.254153,-435.299049,33.778,-1701.844568576,-1711.914833008,-1721.990117512,-1580.0036560821 -gdb_76256,CC1C(O)C(=N)N1C=O,2.52182,1.42524,0.99589,3.2135,72.1,-0.2589,-0.0349,0.224,1171.0029,0.13476,-455.162663,-455.153341,-455.152397,-455.197173,32.845,-1650.1848901511,-1659.443785446,-1668.926701454,-1535.0840518261 -gdb_76257,CC1C(O)C(=O)N1C=N,2.51785,1.41143,0.98548,4.0477,73.35,-0.2497,-0.0297,0.22,1187.1071,0.134613,-455.1598,-455.150361,-455.149417,-455.194499,33.031,-1648.3883318841,-1657.573808626,-1667.056724634,-1533.40609276 -gdb_76258,CC1C(O)C(=O)N1C=O,2.5323,1.40341,0.98256,4.5106,68.06,-0.2557,-0.0465,0.2092,1167.6806,0.122149,-475.057702,-475.048412,-475.047468,-475.092312,32.116,-1596.5918564971,-1604.982279336,-1613.872199339,-1488.2913332051 -gdb_76259,CC1=CC(=O)C(O)C1O,2.50136,1.54634,1.05688,2.4784,72.21,-0.2535,-0.056,0.1976,1124.9364,0.135219,-458.998516,-458.98987,-458.988926,-459.031842,32.35,-1708.0562801671,-1717.739999055,-1727.222915063,-1592.572661352 -gdb_76260,CC1C(C)C(C)=CC1=O,2.31156,1.49466,0.99432,4.0031,86.29,-0.2288,-0.0358,0.193,1249.7341,0.181739,-387.14635,-387.136818,-387.135873,-387.180612,35.72,-2073.489911371,-2086.1731232791,-2098.027395798,-1932.3637647801 -gdb_76261,CC1C(C)C(=O)C=C1N,2.33736,1.52828,1.00873,5.7949,83.9,-0.214,-0.0077,0.2063,1206.5476,0.171182,-403.205672,-403.196319,-403.195375,-403.239492,35.72,-1962.1108289251,-1974.0171846911,-1985.279088714,-1827.084697323 -gdb_76262,CC1C(O)C(=O)C=C1C,2.42695,1.50259,1.03919,3.7384,79.26,-0.2433,-0.0476,0.1957,1179.5717,0.158348,-423.072977,-423.063835,-423.062891,-423.106689,34.141,-1891.114460665,-1902.264668086,-1912.933576104,-1762.758122224 -gdb_76263,CC1C(O)C(=O)C=C1N,2.453,1.5425,1.05278,5.8009,76.96,-0.2273,-0.0183,0.209,1136.482,0.147977,-439.134023,-439.1251,-439.124156,-439.167288,33.997,-1780.8172037351,-1791.215655374,-1801.2915673871,-1658.557742738 -gdb_76264,CC1C(O)C(C)=CC1=O,2.32832,1.54614,1.01081,4.5843,79.4,-0.2318,-0.0411,0.1907,1191.9669,0.157805,-423.069449,-423.059893,-423.058949,-423.104149,34.763,-1888.9006089131,-1899.791027608,-1910.459935626,-1761.164249364 -gdb_76265,CC1C(O)C(N)=CC1=O,2.3932,1.55673,1.02489,4.618,76.98,-0.2203,-0.017,0.2033,1149.8769,0.148186,-439.132699,-439.123834,-439.122889,-439.166177,33.95,-1779.986381819,-1790.42122898,-1800.496513484,-1657.860580239 -gdb_76266,CC1N(C)C(=O)C=C1C,2.43242,1.50406,1.00092,4.5194,83.42,-0.2309,-0.0198,0.2111,1226.071,0.170328,-403.213265,-403.203695,-403.202751,-403.247413,34.937,-1966.875504762,-1978.645691075,-1989.907595098,-1832.055196112 -gdb_76267,CC1N(C)C(=O)C=C1N,2.45061,1.53438,1.01355,5.698,80.61,-0.2132,0.0016,0.2148,1186.0594,0.159571,-419.266731,-419.25736,-419.256416,-419.30054,34.886,-1851.821729612,-1862.827609963,-1873.496517981,-1723.166069378 -gdb_76268,NC1=CC(=O)C(O)C1O,2.50309,1.59738,1.06244,4.0471,70.22,-0.236,-0.028,0.2079,1085.5622,0.125109,-475.060761,-475.052449,-475.051505,-475.093816,31.848,-1598.5114065281,-1607.515533169,-1616.405453172,-1489.235106741 -gdb_76269,CC1C(C)C(=O)CC1=O,2.3261,1.51435,1.06056,1.7915,74.99,-0.2396,-0.0404,0.1992,1164.5532,0.157299,-423.085012,-423.075782,-423.074838,-423.119518,34.019,-1898.6665314801,-1909.7615181091,-1920.430426127,-1770.8084351851 -gdb_76270,CC1C(C)C(=O)NC1=N,2.31726,1.60203,1.05091,0.6454,77.9,-0.2544,-0.0052,0.2492,1160.2591,0.160506,-419.278264,-419.269469,-419.268525,-419.311823,33.303,-1859.058790909,-1870.4261164441,-1881.0950244621,-1730.2462534251 -gdb_76271,CC1C(C)C(=O)NC1=O,2.31542,1.61633,1.04297,1.9528,72.49,-0.2551,-0.0175,0.2376,1142.8815,0.148236,-439.181033,-439.17233,-439.171386,-439.214784,32.344,-1810.3164018251,-1820.852905444,-1830.928817457,-1688.3619102021 -gdb_76272,CC1C(C)C(=O)OC1=N,2.3176,1.63937,1.08443,2.5987,73.1,-0.2752,-0.0128,0.2624,1128.1161,0.147654,-439.153645,-439.144986,-439.144042,-439.187098,32.283,-1793.1301853331,-1803.6942993481,-1813.7702113611,-1670.988696028 -gdb_76273,CC1C(N)C(=N)OC1=O,2.38836,1.63667,1.10821,2.6475,69.7,-0.2539,-0.0154,0.2385,1091.0724,0.136695,-455.196912,-455.188275,-455.187331,-455.230385,31.891,-1671.676445892,-1681.365184852,-1690.84810086,-1555.924880734 -gdb_76274,CC1C(N)C(=O)NC1=O,2.38329,1.61839,1.06999,2.1012,69.22,-0.2502,-0.0215,0.2287,1105.19,0.137343,-455.223962,-455.215369,-455.214425,-455.257402,31.87,-1688.650564342,-1698.366913698,-1707.849829706,-1572.878291387 -gdb_76275,CC1C(N)C(=O)OC1=N,2.38338,1.64053,1.11168,2.5285,69.84,-0.2598,-0.0173,0.2425,1091.3956,0.136635,-455.196205,-455.187593,-455.186649,-455.229575,31.886,-1671.2327970291,-1680.937223714,-1690.420139722,-1555.416598444 -gdb_76276,CC1C(O)C(=N)NC1=O,2.41996,1.61522,1.08827,1.7443,70.81,-0.2601,-0.0149,0.2452,1094.4027,0.136945,-455.204186,-455.195717,-455.194773,-455.237348,31.887,-1676.240946358,-1686.03510683,-1695.518022838,-1560.2942259011 -gdb_76277,CC1C(O)C(=N)OC1=O,2.416,1.65196,1.12206,1.1507,66.02,-0.2806,-0.0225,0.2581,1063.186,0.124091,-475.077999,-475.069635,-475.068691,-475.111141,30.928,-1609.32840667,-1618.299902843,-1627.189822846,-1500.1067001661 -gdb_76278,CC1C(O)C(=O)CC1=O,2.43457,1.53548,1.10518,0.7043,68.24,-0.252,-0.0519,0.2002,1094.9079,0.134086,-459.01101,-459.002287,-459.001343,-459.044674,32.359,-1715.8963776131,-1725.5317783081,-1735.0146943161,-1600.6248568401 -gdb_76279,CC1C(O)C(=O)NC1=N,2.40962,1.61978,1.09084,1.5027,70.9,-0.2629,-0.016,0.2469,1095.1,0.136915,-455.202327,-455.193852,-455.192907,-455.235458,31.912,-1675.0744071271,-1684.8648025451,-1694.3470910441,-1559.1082338911 -gdb_76280,CC1C(O)C(=O)NC1=O,2.40803,1.63296,1.08585,0.5191,65.64,-0.2637,-0.0286,0.2351,1076.6036,0.124717,-475.104617,-475.096268,-475.095324,-475.137768,30.918,-1626.0314412321,-1635.0123500401,-1643.9022700431,-1516.815382309 -gdb_76281,CC1C(O)C(=O)OC1=N,2.40393,1.65775,1.12474,0.9851,66.15,-0.2828,-0.0242,0.2586,1064.2417,0.123998,-475.076294,-475.067918,-475.066974,-475.109402,30.966,-1608.2585038251,-1617.22246989,-1626.112389893,-1499.015462015 -gdb_76282,CC1N(C)C(=N)NC1=O,2.42102,1.62573,1.03359,0.9022,75.75,-0.2271,-0.0006,0.2265,1146.9986,0.148214,-435.332303,-435.323162,-435.322218,-435.366359,33.14,-1744.364578416,-1754.6256055841,-1764.701517597,-1622.241286872 -gdb_76283,CC1N(C)C(=O)CC1=O,2.4026,1.57196,1.01592,2.5893,73.32,-0.2444,-0.0371,0.2073,1159.4463,0.146524,-439.156383,-439.147247,-439.146303,-439.190708,32.893,-1794.8483049751,-1805.113097197,-1815.18900921,-1673.254003518 -gdb_76284,CC1N(C)C(=O)NC1=N,2.42445,1.62655,1.038,1.1852,75.39,-0.2404,0.007,0.2473,1144.9182,0.148561,-435.339135,-435.330069,-435.329124,-435.37309,32.933,-1748.651719904,-1758.959810247,-1769.035094751,-1626.465049951 -gdb_76285,CC1N(C)C(=O)NC1=O,2.43129,1.6285,1.04087,2.54,70.18,-0.253,-0.0072,0.2458,1124.3155,0.136435,-455.241998,-455.233112,-455.232167,-455.275794,31.861,-1699.9683166661,-1709.500805885,-1718.983094384,-1584.419436915 -gdb_76286,CC1N(C)C(=O)OC1=N,2.4054,1.68176,1.05578,3.3929,70.92,-0.2601,-0.0025,0.2576,1117.9207,0.136185,-455.215518,-455.206749,-455.205805,-455.249247,31.504,-1683.351878346,-1692.957786118,-1702.440702126,-1567.760955492 -gdb_76287,NC1C(N)C(=O)NC1=O,2.37519,1.66671,1.07447,1.356,65.74,-0.2419,-0.0234,0.2186,1077.4611,0.127045,-471.267878,-471.259542,-471.258598,-471.301118,31.041,-1567.604078242,-1576.592517158,-1585.482437161,-1458.083677454 -gdb_76288,NC1C(N)C(=O)OC1=N,2.38611,1.68541,1.11145,2.1967,66.07,-0.2572,-0.018,0.2392,1064.5674,0.126344,-471.239992,-471.231584,-471.23064,-471.273296,31.102,-1550.105362268,-1559.048620536,-1567.938540539,-1440.625122056 -gdb_76289,NC1C(O)C(=N)NC1=N,2.43322,1.631,1.10018,3.2901,73.05,-0.2382,-0.0049,0.2334,1089.8118,0.138353,-451.3424,-451.333867,-451.332923,-451.375459,32.503,-1602.096365445,-1611.849737832,-1621.33265384,-1485.724821395 -gdb_76290,NC1C(O)C(=N)OC1=O,2.42775,1.67974,1.13657,1.463,62.94,-0.2542,-0.0226,0.2316,1039.7361,0.11337,-491.119282,-491.111037,-491.110092,-491.152197,30.485,-1486.629689373,-1494.786678864,-1503.082975353,-1383.642912293 -gdb_76291,NC1C(O)C(=O)NC1=N,2.43012,1.64029,1.09671,1.5813,67.61,-0.244,-0.0188,0.2251,1071.0888,0.126184,-471.243726,-471.235326,-471.234382,-471.276782,31.493,-1552.448480874,-1561.396759214,-1570.286679217,-1442.81261843 -gdb_76292,NC1C(O)C(=O)NC1=O,2.42484,1.65491,1.09624,0.7118,62.42,-0.2452,-0.0313,0.2139,1052.0701,0.113918,-491.145313,-491.137033,-491.136089,-491.178379,30.537,-1502.964376152,-1511.099402828,-1519.3963268261,-1400.072352931 -gdb_76293,NC1C(O)C(=O)OC1=N,2.43004,1.67409,1.1332,0.8855,62.75,-0.256,-0.0286,0.2274,1040.1522,0.113343,-491.117131,-491.108864,-491.10792,-491.150083,30.518,-1485.279917514,-1493.423101807,-1501.720025805,-1382.316358267 -gdb_76294,OC1C(O)C(=N)NC1=N,2.53285,1.60203,1.12365,3.9734,69.65,-0.2586,-0.0103,0.2483,1062.3592,0.125307,-471.218753,-471.210379,-471.209435,-471.251633,31.74,-1536.777698617,-1545.742292191,-1554.632212194,-1427.031394589 -gdb_76295,OC1C(O)C(=O)CC1=O,2.48321,1.55057,1.13371,1.8488,61.52,-0.2486,-0.0558,0.1927,1047.4724,0.110282,-494.928284,-494.919586,-494.918642,-494.962198,31.455,-1527.6518352301,-1535.525190653,-1543.822114651,-1425.652129807 -gdb_76296,OC1C(O)C(=O)NC1=N,2.52567,1.63907,1.134,2.0818,64.16,-0.2689,-0.0239,0.245,1034.6845,0.113744,-491.123916,-491.116025,-491.115081,-491.156328,30.047,-1489.5375660791,-1497.916693756,-1506.213617754,-1386.235151972 -gdb_76297,OC1C(O)C(=O)NC1=O,2.52081,1.62788,1.11925,1.2684,59.13,-0.2656,-0.0377,0.2279,1025.0609,0.100854,-511.020082,-511.011947,-511.011003,-511.052993,29.768,-1436.6517350681,-1443.989197805,-1451.693125798,-1340.4000120851 -gdb_76298,OC1C(O)C(=O)OC1=N,2.44182,1.67798,1.14623,1.7746,59.52,-0.2795,-0.033,0.2466,1017.0117,0.100382,-510.993571,-510.98542,-510.984476,-511.026515,29.8,-1420.0158439691,-1427.343266562,-1435.047194555,-1323.7848287831 -gdb_76299,CC1C(C#N)C(C)N1C,2.12213,1.5355,1.0251,4.3312,84.33,-0.2301,0.0305,0.2606,1238.1572,0.18103,-383.276619,-383.266598,-383.265654,-383.311322,36.509,-1994.359771453,-2006.7355039511,-2018.590403979,-1853.1501661651 -gdb_76300,CC1C(C)C(C#C)C1C,2.44361,1.30866,1.07578,0.7748,90.98,-0.2503,0.0523,0.3026,1261.1977,0.203618,-351.122243,-351.111902,-351.110958,-351.156827,39.387,-2194.6957847571,-2208.6490748811,-2221.689966919,-2040.6567579641 -gdb_76301,CC1C(C)C(C#C)C1O,1.80803,1.71479,1.23756,1.4574,83.46,-0.2489,0.0382,0.2871,1150.8826,0.180357,-387.052575,-387.042612,-387.041668,-387.08675,37.872,-2014.6452548961,-2027.0580104251,-2038.912910453,-1873.4645150221 -gdb_76302,CC1C(C)C(C#N)C1C,1.78306,1.70226,1.21459,3.9709,85.44,-0.2918,0.0316,0.3235,1183.1953,0.193791,-367.23307,-367.223247,-367.222302,-367.267188,37.027,-2115.6365533561,-2129.0257128891,-2141.472981413,-1967.6824813361 -gdb_76303,CC1C(C)C(C#N)C1O,2.67143,1.31751,1.12511,3.5594,79.22,-0.2724,0.0226,0.295,1170.9212,0.170064,-403.160012,-403.150418,-403.149474,-403.194008,35.777,-1933.4587679851,-1945.2138940821,-1956.475798105,-1798.5430779671 -gdb_76304,CC1C(C)N(C)C1C#N,2.2095,1.43257,0.99214,4.3692,84.06,-0.2364,0.019,0.2554,1264.1777,0.181196,-383.271706,-383.261739,-383.260795,-383.306316,36.48,-1991.276819736,-2003.68643772,-2015.541337748,-1850.008856111 -gdb_76305,CC1C(N)C(C#N)N1C,2.22105,1.44703,1.00162,5.0781,80.79,-0.2361,0.0205,0.2566,1237.5053,0.170316,-399.315278,-399.305412,-399.304468,-399.34986,36.069,-1870.01447054,-1881.59828668,-1892.860190703,-1735.10631063 -gdb_76306,CC1C(O)C(C#C)C1O,1.81203,1.78543,1.27041,0.8866,76.12,-0.2551,0.0277,0.2828,1091.4968,0.157137,-422.979447,-422.96986,-422.968915,-423.013329,36.383,-1832.4235438951,-1843.294509811,-1853.96279032,-1704.173881984 -gdb_76307,CC1C(O)C(C#C)N1C,2.24926,1.44446,1.00586,1.4632,82.66,-0.2262,0.032,0.2582,1239.7501,0.167777,-403.089977,-403.079818,-403.078874,-403.124915,37.317,-1889.51117517,-1900.911758682,-1912.173662705,-1755.18659863 -gdb_76308,CC1C(O)C(C#N)C1O,2.916,1.30316,1.15625,4.1477,72.63,-0.2727,0.0177,0.2904,1119.0323,0.146985,-439.08697,-439.077881,-439.076936,-439.120538,33.938,-1751.2910227581,-1761.585307903,-1771.660592407,-1629.221696988 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-gdb_76325,CC1C(O)C(C)(C)C1=O,2.01517,1.53538,1.1899,1.3305,78.73,-0.234,-0.0226,0.2114,1181.6483,0.178873,-424.24177,-424.23108,-424.230135,-424.277375,38.567,-1996.690967388,-2008.6468963651,-2020.501168884,-1856.151541712 -gdb_76326,CC1C(O)C(C)(O)C1=O,2.1845,1.50522,1.27278,1.8525,71.71,-0.2493,-0.0321,0.2172,1112.1711,0.156205,-460.173362,-460.163536,-460.162591,-460.207547,36.387,-1817.4310988671,-1828.1514626231,-1838.8197431321,-1689.1155485111 -gdb_76327,CC1N(C)C(=O)C1(C)C,1.93478,1.61209,1.14126,3.5855,84.06,-0.2349,0.0425,0.2775,1220.1281,0.191884,-404.390227,-404.379549,-404.378605,-404.425496,38.496,-2077.578132506,-2090.430144335,-2102.878040368,-1930.090299673 -gdb_76328,CC1N(C)C(=O)C1(C)O,1.96122,1.64463,1.1404,2.7365,76.97,-0.2364,0.0299,0.2663,1177,0.168102,-440.315421,-440.304938,-440.303993,-440.350555,37.426,-1894.3034614031,-1905.50010449,-1916.761381004,-1759.845852955 -gdb_76329,CC1N(C)C(C)(C)C1=O,1.89612,1.72076,1.19027,2.4984,82.75,-0.2123,-0.0182,0.1941,1181.5395,0.190562,-404.352062,-404.34141,-404.340466,-404.386958,39.02,-2053.629251521,-2066.4975785841,-2078.945474617,-1905.907357831 -gdb_76330,CC1(C)C(O)C(O)C1O,1.8856,1.74499,1.24284,3.3114,73.73,-0.2395,0.0424,0.282,1121.1095,0.180808,-461.351298,-461.341519,-461.340575,-461.385126,37.904,-1928.7449203771,-1941.271882544,-1953.1267825721,-1786.834387536 -gdb_76331,CC1(O)C(O)C(O)C1O,1.89057,1.78488,1.25116,2.2349,66.58,-0.2324,0.0407,0.2731,1074.4472,0.156946,-497.279999,-497.270402,-497.269458,-497.313624,36.955,-1747.6709233371,-1758.534359145,-1769.203267163,-1618.747944269 -gdb_76332,CC1C(C)C(C)(C)C1C,1.72951,1.66101,1.14112,0.0758,94.96,-0.2667,0.0688,0.3356,1301.7024,0.250282,-353.564923,-353.553889,-353.552945,-353.599543,42.968,-2471.7962290491,-2488.8688664121,-2504.28174247,-2291.037869036 -gdb_76333,CC1C(C)C(C)(C)C1O,1.76494,1.67409,1.15893,1.4838,87.63,-0.246,0.0592,0.3052,1249.1103,0.226874,-389.492688,-389.481843,-389.480899,-389.527242,41.747,-2290.1348835851,-2305.5483871521,-2319.7752712,-2122.4500460781 -gdb_76334,CC1C(C)C(C)(O)C1C,1.76269,1.75892,1.16871,1.318,88.38,-0.2479,0.0603,0.3081,1241.907,0.226352,-389.498143,-389.487219,-389.486275,-389.532786,41.959,-2293.5579451801,-2308.9218755361,-2323.148759584,-2125.9289559741 -gdb_76335,CC1C(C)C(C)(O)C1O,1.82942,1.75328,1.19363,1.5437,80.99,-0.2422,0.0526,0.2948,1186.3598,0.20338,-425.42717,-425.416622,-425.415678,-425.461677,40.226,-2112.6885160741,-2126.5106568171,-2139.5515488551,-1958.0891237441 -gdb_76336,CC1C(O)C(C)(C)C1O,2.06697,1.45039,1.28512,2.4426,81.51,-0.2408,0.0583,0.2991,1186.3749,0.202797,-425.418485,-425.407753,-425.406809,-425.453401,40.604,-2107.238600409,-2120.9452794961,-2133.986171534,-1952.89585926 -gdb_76337,CC1C(O)C(C)(O)C1O,1.89407,1.75931,1.22304,2.413,73.66,-0.2438,0.0397,0.2835,1129.5967,0.179691,-461.35562,-461.345089,-461.344145,-461.392232,38.858,-1931.4570142751,-1943.512089674,-1955.3669897021,-1791.29346649 -gdb_76338,CC1C(O)C(C)C1(C)C,1.98756,1.39705,1.25048,1.4771,87.39,-0.2483,0.0575,0.3058,1241.8677,0.226801,-389.491082,-389.480309,-389.479365,-389.52556,41.723,-2289.1271041311,-2304.585788346,-2318.812672394,-2121.39457594 -gdb_76339,CC1C(O)C(C)C1(C)O,1.79627,1.73436,1.18711,0.5736,81.36,-0.2444,0.0632,0.3076,1191.0955,0.202946,-425.424491,-425.413881,-425.412937,-425.458808,40.673,-2111.0074194631,-2124.790654648,-2137.831546686,-1956.288800423 -gdb_76340,CC1C(O)C(O)C1(C)C,1.80043,1.74415,1.20089,1.3281,80.97,-0.2419,0.0518,0.2936,1183.2308,0.203373,-425.423058,-425.41248,-425.411535,-425.457593,40.22,-2110.1081990661,-2123.911514539,-2136.951779068,-1955.526376988 -gdb_76341,CC1C(O)C(O)C1(C)O,1.8295,1.75859,1.20954,1.3718,73.84,-0.2308,0.0485,0.2793,1136.7573,0.179762,-461.352413,-461.3421,-461.341156,-461.386744,39.07,-1929.4445929121,-1941.636465273,-1953.491365301,-1787.8496970981 -gdb_76342,CC1C(C)C(C=O)C1C,1.81566,1.53228,1.05312,3.0812,85.78,-0.2409,-0.0204,0.2205,1278.0686,0.203733,-388.296798,-388.286468,-388.285524,-388.332138,38.191,-2167.5547654891,-2181.5143307031,-2194.555222741,-2013.7341118281 -gdb_76343,CC1C(C)C(C=O)C1O,1.90999,1.54136,1.08179,2.5839,78.65,-0.2421,-0.0219,0.2202,1215.886,0.180166,-424.223724,-424.213593,-424.212649,-424.25928,36.925,-1985.3669399741,-1997.6736464821,-2009.52854651,-1844.7967663571 -gdb_76344,CC1C(C)N(C)C1C=O,2.23954,1.34342,0.9362,2.8857,83.75,-0.2242,-0.0269,0.1973,1322.1951,0.191284,-404.341756,-404.33135,-404.330406,-404.37747,37.472,-2047.162143767,-2060.184838044,-2072.632734077,-1899.9535524391 -gdb_76345,CC1C(C)N(C=O)C1C,2.30837,1.35433,0.97579,4.1257,84.06,-0.2367,0.0241,0.2608,1294.0617,0.192901,-404.375543,-404.36537,-404.364426,-404.41116,37.005,-2068.36379035,-2081.532694224,-2093.980590257,-1921.094330649 -gdb_76346,CC1C(O)C(C)C1C=O,1.80873,1.63084,1.10168,3.8322,79.02,-0.2369,-0.0163,0.2206,1208.5237,0.180353,-424.226034,-424.21603,-424.215086,-424.260878,36.837,-1986.8164857641,-1999.202885915,-2011.057785943,-1845.799525739 -gdb_76347,CC1C(O)C(C)N1C=O,2.36618,1.37542,0.99336,4.8656,77.4,-0.2391,0.0211,0.2602,1235.3915,0.169201,-440.301362,-440.291411,-440.290467,-440.336571,35.806,-1885.4813123721,-1897.011790247,-1908.27369427,-1751.070767099 -gdb_76348,CC1C(O)C(C=O)C1O,1.97716,1.69315,1.31894,4.1061,71.09,-0.2501,-0.0378,0.2123,1066.591,0.157464,-460.155027,-460.14563,-460.144685,-460.18901,34.818,-1805.9257213521,-1816.9152864691,-1827.583566978,-1677.483414178 -gdb_76349,CC1C(O)C(C=O)N1C,2.22805,1.48149,1.01181,2.9361,76.66,-0.2234,-0.0342,0.1892,1222.3484,0.168114,-440.268729,-440.25892,-440.257975,-440.303417,35.696,-1865.0038111751,-1876.623395328,-1887.884671842,-1730.2663337131 -gdb_76350,CC1C(O)C(O)C1C=O,2.60416,1.34991,1.12218,4.4758,71.33,-0.241,-0.0143,0.2267,1137.9742,0.157037,-460.152774,-460.143266,-460.142322,-460.187169,34.939,-1804.5119435751,-1815.431855193,-1826.100763211,-1676.328170109 -gdb_76351,OC1C(O)C(C=O)C1O,1.96939,1.6177,1.13655,5.3436,64.25,-0.2422,-0.0204,0.2218,1101.4939,0.133797,-496.078146,-496.068833,-496.067889,-496.11273,33.677,-1621.3489690741,-1630.61351195,-1640.096427958,-1506.398732909 -gdb_76352,CC1C(C)C1(C#C)C#C,1.9471,1.38919,1.18658,1.2663,89.73,-0.2311,0.0313,0.2624,1208.4431,0.155054,-348.680497,-348.670187,-348.669242,-348.715095,38.331,-1918.181433871,-1928.5999657981,-1939.268246307,-1790.8931157481 -gdb_76353,CC1C(C)C1(C#C)C#N,1.93407,1.40446,1.19506,4.571,84.03,-0.2589,0.0112,0.27,1181.6102,0.14489,-364.787992,-364.778058,-364.777114,-364.822461,36.086,-1837.031342482,-1846.7966375401,-1856.872549553,-1716.039449665 -gdb_76354,CC1C(C)C1(C#N)C#N,1.97722,1.39802,1.20799,5.2513,78.73,-0.2949,-0.0098,0.285,1155.6215,0.134661,-380.892325,-380.882793,-380.881849,-380.926518,33.967,-1753.8970676351,-1763.0254410581,-1772.508357066,-1639.1093563011 -gdb_76355,CC1C(N)C1(C#C)C#N,1.97613,1.4105,1.19369,4.3734,81.54,-0.237,0.0097,0.2467,1154.4767,0.134048,-380.832987,-380.823204,-380.82226,-380.867201,35.778,-1716.661938593,-1725.632807257,-1735.115723265,-1601.8874049481 -gdb_76356,CC1C(N)C1(C#N)C#N,2.0152,1.41196,1.22101,5.7566,75.27,-0.264,-0.0123,0.2517,1124.1957,0.123316,-396.933093,-396.923475,-396.922531,-396.967646,33.781,-1630.875183203,-1639.0604105991,-1647.950330602,-1522.690749076 -gdb_76357,CC1C(O)C1(C#C)C#C,2.04717,1.42031,1.19255,0.6872,82.44,-0.2392,0.0209,0.2601,1150.405,0.130977,-384.604474,-384.594234,-384.593289,-384.639407,37.153,-1734.143084315,-1742.827808875,-1752.310097374,-1620.179919807 -gdb_76358,CC1C(O)C1(C#C)C#N,2.01549,1.43612,1.19265,3.5271,77.16,-0.256,0.0083,0.2644,1129.5155,0.121295,-400.710767,-400.701177,-400.700233,-400.744873,34.766,-1652.238727108,-1660.442152265,-1669.332072268,-1544.133986624 -gdb_76359,CC1C(O)C1(C#N)C#N,2.05865,1.42937,1.20263,4.3737,72.09,-0.2856,-0.0121,0.2735,1105.4242,0.111069,-416.814698,-416.805542,-416.804598,-416.848517,32.606,-1568.8521936431,-1576.438777453,-1584.735701451,-1466.944732043 -gdb_76360,CC1N(C)C1(C#C)C#C,2.02951,1.42878,1.20009,1.5705,86.7,-0.227,0.0154,0.2424,1171.6731,0.142973,-364.709775,-364.699632,-364.698688,-364.744201,37.462,-1787.949471029,-1797.5836167061,-1807.659528719,-1666.930595325 -gdb_76361,CC1N(C)C1(C#C)C#N,2.01368,1.44378,1.2078,5.1553,80.94,-0.2492,-0.0048,0.2444,1145.9771,0.132784,-380.815858,-380.806092,-380.805147,-380.850116,35.272,-1705.913336932,-1714.894873249,-1724.377161748,-1591.1664136831 -gdb_76362,CC1N(C)C1(C#N)C#N,2.06114,1.43567,1.22166,5.0115,75.71,-0.2744,-0.0268,0.2476,1120.2696,0.122449,-396.918375,-396.908983,-396.908039,-396.952388,33.238,-1621.6395057411,-1629.966550171,-1638.856470174,-1513.116216754 -gdb_76363,NC1C(N)C1(C#C)C#N,2.04862,1.42914,1.19064,4.3447,78.34,-0.236,0.0059,0.2419,1122.1686,0.12295,-396.87678,-396.867006,-396.866062,-396.911129,35.456,-1595.538268886,-1603.625604878,-1612.515524881,-1487.225822923 -gdb_76364,NC1C(N)C1(C#N)C#N,2.0867,1.43871,1.19845,5.1307,73.14,-0.2515,-0.0065,0.245,1097.3957,0.113003,-412.983181,-412.97405,-412.973106,-413.016894,33.03,-1513.701682651,-1521.303326677,-1529.600250675,-1411.367514931 -gdb_76365,NC1C(O)C1(C#C)C#N,2.09001,1.46677,1.1886,4.9883,73.63,-0.2472,0.0083,0.2555,1095.8699,0.110838,-416.755779,-416.746637,-416.745692,-416.789429,33.644,-1531.8799908721,-1539.475359808,-1547.771656297,-1429.866480251 -gdb_76366,NC1C(O)C1(C#N)C#N,2.11413,1.44041,1.19653,3.6501,69.88,-0.2575,-0.0127,0.2448,1078.5411,0.100171,-432.860628,-432.851646,-432.850702,-432.894218,32.326,-1449.0695106691,-1455.876100792,-1463.580028785,-1353.395723475 -gdb_76367,OC1C(O)C1(C#C)C#C,2.14883,1.45499,1.18275,1.4803,75.42,-0.2313,0.0185,0.2498,1099.4996,0.108193,-420.527212,-420.517823,-420.516879,-420.560897,35.138,-1549.3272511081,-1556.76825283,-1565.065176828,-1447.695893468 -gdb_76368,OC1C(O)C1(C#C)C#N,2.09398,1.46576,1.19768,4.6976,70.06,-0.2539,0.0067,0.2606,1078.0027,0.097564,-436.628187,-436.618915,-436.617971,-436.6621,33.368,-1464.0858010391,-1470.711041061,-1478.414969054,-1368.9748894181 -gdb_76369,OC1C(O)C1(C#N)C#N,2.15643,1.45992,1.19926,4.4027,65.08,-0.2819,-0.0186,0.2634,1054.0666,0.087525,-452.735698,-452.72698,-452.726035,-452.769111,31.094,-1382.9457497941,-1389.029449549,-1396.139754028,-1293.89845764 -gdb_76370,CC(=O)C1(C)C(O)C1O,1.94066,1.44113,1.39653,2.9326,72.14,-0.2308,-0.0098,0.221,1113.894,0.155517,-460.15314,-460.143042,-460.142097,-460.187975,37.057,-1804.7416118691,-1815.2912931771,-1825.959573686,-1676.833942363 -gdb_76371,CC(=O)C1(O)C(O)C1O,2.11875,1.50528,1.30799,3.3128,66.57,-0.2355,-0.0374,0.1981,1072.5964,0.131936,-496.091707,-496.082196,-496.081252,-496.125589,35.515,-1629.8586186231,-1638.998914717,-1648.4818307251,-1514.46787114 -gdb_76372,CC1(C(N)C1[NH3+])C([O-])=O,2.62365,1.21372,1.12465,13.7132,74.48,-0.1722,-0.0022,0.1701,1181.1329,0.159001,-456.297347,-456.287981,-456.287037,-456.331593,34.924,-1734.3576923931,-1745.3660827801,-1756.034990798,-1605.72022992 -gdb_76373,CC1(C([NH3+])C1O)C([O-])=O,2.63829,1.21241,1.12275,13.2651,70.8,-0.1778,-0.0166,0.1612,1163.6631,0.146399,-476.169941,-476.160528,-476.159584,-476.203994,34.797,-1666.6802192341,-1676.7705639541,-1686.8464759671,-1544.6592116571 -gdb_76374,CC1(C(O)C1O)C(N)=O,2.61081,1.20026,1.12197,2.244,69.16,-0.236,0.0318,0.2678,1174.418,0.145296,-476.234089,-476.224009,-476.223065,-476.268833,36.899,-1706.9336665661,-1716.6054627831,-1726.6813747961,-1585.346267708 -gdb_76375,CC1C(C)C1(C)C(C)=O,2.31292,1.14211,1.1111,2.6948,87.48,-0.2359,-0.0047,0.2312,1327.212,0.20261,-388.315069,-388.30409,-388.303146,-388.350968,40.071,-2179.0199824281,-2192.5722943011,-2205.613186339,-2025.5501062981 -gdb_76376,CC1C(C)C1(C)C(N)=O,2.34214,1.15824,1.12579,3.3207,83.62,-0.2394,0.0366,0.276,1288.0311,0.192346,-404.386454,-404.37561,-404.374666,-404.421981,39.759,-2075.2105410491,-2087.9583863841,-2100.406282417,-1927.8846055381 -gdb_76377,CC1C(C)C1([NH3+])C([O-])=O,2.39489,1.17337,1.14761,5.5291,75.63,-0.2436,0.0256,0.2692,1233.9952,0.169965,-440.318436,-440.30851,-440.307566,-440.353036,36.663,-1896.1954010381,-1907.7415666381,-1919.003470661,-1761.402702784 -gdb_76378,CC1C(C)C1(O)C(C)=O,2.40722,1.15926,1.13533,2.5751,80.72,-0.2334,-0.009,0.2244,1274.5917,0.178558,-424.243785,-424.232963,-424.232019,-424.279432,39.049,-1997.9553980231,-2009.828495812,-2021.68339584,-1857.442327725 -gdb_76379,CC1C(C)C1(O)C(N)=O,2.43788,1.17677,1.1496,2.9123,76.61,-0.2356,0.032,0.2675,1235.6976,0.168885,-440.3172,-440.306834,-440.30589,-440.352132,38.179,-1895.4197999141,-1906.689861554,-1917.951765577,-1760.835434648 -gdb_76380,CC1C([NH3+])C1(C)C([O-])=O,2.39231,1.18143,1.14443,14.5344,78.41,-0.1677,-0.031,0.1367,1225.0501,0.169,-440.234295,-440.223683,-440.222739,-440.270928,37.012,-1843.3961662691,-1854.5118606951,-1865.7737647181,-1709.8791938121 -gdb_76381,CC1C([NH3+])C1(N)C([O-])=O,2.49122,1.19565,1.14335,5.4338,72.27,-0.2426,0.0265,0.2691,1198.5324,0.15977,-456.366458,-456.356941,-456.355997,-456.400446,35.691,-1777.7254668921,-1788.6391034201,-1799.3080114381,-1648.9261070971 -gdb_76382,CC1C([NH3+])C1(O)C([O-])=O,2.54168,1.20858,1.1514,5.2663,68.91,-0.2486,0.019,0.2676,1175.6938,0.146818,-476.245723,-476.236346,-476.235402,-476.279807,34.786,-1714.2341062721,-1724.3470413161,-1734.4229533291,-1592.2325514741 -gdb_76383,CC1C(O)C1(C)C(C)=O,2.42571,1.16537,1.11383,2.1385,80.08,-0.2385,-0.0076,0.2309,1268.1797,0.178847,-424.239573,-424.228843,-424.227899,-424.275114,38.888,-1995.3123301151,-2007.243158732,-2019.09805876,-1854.732743863 -gdb_76384,CC1C(O)C1(C)C(N)=O,2.45783,1.18125,1.12968,2.4925,76.22,-0.2416,0.0341,0.2757,1228.9049,0.168434,-440.311296,-440.300595,-440.29965,-440.346821,38.635,-1891.7149867781,-1902.774832903,-1914.036109417,-1757.502734349 -gdb_76385,CC1C(O)C1([NH3+])C([O-])=O,2.51828,1.20456,1.14636,5.4983,68.36,-0.2461,0.0211,0.2672,1175.0534,0.146634,-476.243469,-476.233915,-476.23297,-476.277628,35.159,-1712.8197009861,-1722.8215669371,-1732.896851441,-1590.865209363 -gdb_76386,CC1C(O)C1(O)C(C)=O,2.52473,1.1922,1.13624,2.723,73.39,-0.2356,-0.0104,0.2252,1214.4597,0.155284,-460.168958,-460.158671,-460.157727,-460.204034,37.3,-1814.6675492311,-1825.0986313381,-1835.7675393561,-1686.9111093941 -gdb_76387,CC1C(O)C1(O)C(N)=O,2.558,1.20952,1.15294,2.6122,69.17,-0.2366,0.0324,0.2689,1175.248,0.145411,-476.242733,-476.232736,-476.231792,-476.27729,36.695,-1712.3578543621,-1722.081733826,-1732.157645839,-1590.6531113211 -gdb_76388,CC1N(C)C1(C)C(C)=O,2.33737,1.21205,1.12349,3.0018,83.84,-0.2197,-0.0075,0.2122,1275.7918,0.1901,-404.347017,-404.335875,-404.334931,-404.383444,39.608,-2050.463468616,-2063.024316269,-2075.472212302,-1903.702291205 -gdb_76389,CC1N(C)C1(C)C(N)=O,2.41356,1.22605,1.13749,3.4004,79.91,-0.2222,0.0337,0.2559,1237.8062,0.180559,-420.422801,-420.412272,-420.411328,-420.457874,38.677,-1949.414439328,-1961.470769745,-1973.325669773,-1808.1809886981 -gdb_76390,NC(=O)C1(N)C(O)C1O,2.10393,1.55678,1.33017,4.7138,65.76,-0.2197,0.012,0.2317,1049.4706,0.135536,-492.28941,-492.28034,-492.279396,-492.322563,35.011,-1593.043920611,-1602.4603206651,-1611.9432366731,-1476.835528901 -gdb_76391,NC(=O)C1(O)C(O)C1O,2.12094,1.5489,1.33679,4.4849,62.33,-0.2292,0.0031,0.2323,1032.0888,0.122585,-512.166363,-512.157424,-512.15648,-512.199381,34.397,-1528.1017591831,-1536.711810172,-1545.601730175,-1418.546217891 -gdb_76392,[NH3+]C1(C(O)C1O)C([O-])=O,2.68231,1.21588,1.14551,5.2391,61.4,-0.2478,0.0196,0.2675,1120.4727,0.123598,-512.166218,-512.157314,-512.15637,-512.199611,33.322,-1528.0107703781,-1536.6427841821,-1545.5327041851,-1418.6905449611 -gdb_76393,NC1C(N)C1(N)C(N)=O,2.51693,1.18557,1.13389,1.4153,73.24,-0.2108,0.0248,0.2356,1196.7215,0.159966,-452.519871,-452.509474,-452.50853,-452.555275,38.145,-1713.11839527,-1723.479196369,-1734.148104387,-1584.847398053 -gdb_76394,NC1C([NH3+])C1(N)C([O-])=O,2.65175,1.25845,1.13625,11.817,69.72,-0.1829,0.0164,0.1993,1145.2231,0.148076,-472.362553,-472.353727,-472.352783,-472.395943,33.465,-1626.670872903,-1637.1289378971,-1647.20484991,-1503.873636693 -gdb_76395,NC1C([NH3+])C1(O)C([O-])=O,2.78149,1.24619,1.15911,11.9633,65.99,-0.1915,0.0085,0.2,1120.0098,0.136001,-492.248184,-492.239639,-492.238694,-492.281401,32.113,-1567.174234577,-1576.920076856,-1586.4023653551,-1451.006003443 -gdb_76396,NC1(C([NH3+])C1O)C([O-])=O,2.6132,1.19959,1.14427,4.8775,65.49,-0.2414,0.0268,0.2682,1148.133,0.136038,-492.288747,-492.279428,-492.278484,-492.322554,34.628,-1592.6278821441,-1601.888032457,-1611.3709484651,-1476.8298813201 -gdb_76397,[NH3+]C1C(O)C1(O)C([O-])=O,2.80017,1.24504,1.16645,11.1229,61.96,-0.2019,-0.0059,0.196,1098.5894,0.122607,-512.122082,-512.113479,-512.112534,-512.15557,31.499,-1500.3150331541,-1509.1359271671,-1518.0252196611,-1391.0544210921 -gdb_76398,OC1C(O)C1(C)C1CC1,2.95427,1.08207,1.00985,2.0274,78.91,-0.2233,0.0549,0.2782,1294.6477,0.180813,-424.183422,-424.17364,-424.172696,-424.218001,37.083,-1960.0770722561,-1972.602779405,-1984.457679433,-1818.893822346 -gdb_76399,CC1(C2CN2)C(O)C1O,2.71637,1.13198,1.12266,1.6111,74.81,-0.2347,0.0487,0.2834,1220.5432,0.169417,-440.224842,-440.215118,-440.214174,-440.259451,36.195,-1837.4643236921,-1849.1372461101,-1860.3991501331,-1702.677273019 -gdb_76400,CC1(C2CO2)C(O)C1O,2.69423,1.16357,1.15008,1.2059,71.34,-0.2326,0.0515,0.2841,1186.6715,0.156617,-460.110494,-460.100834,-460.09989,-460.145092,35.419,-1777.9808630551,-1788.8053933051,-1799.4743013231,-1649.924473916 -gdb_76401,CC1(C(O)C1O)N1CC1,2.96458,1.14322,1.06165,1.4578,75.95,-0.2234,0.0545,0.2779,1232.8775,0.168715,-440.218324,-440.208695,-440.207751,-440.252666,36.264,-1833.3742200301,-1845.106755803,-1856.368659826,-1698.419624454 -gdb_76402,CC1C(C)C1(C)C1CC1,2.61592,1.08888,0.98228,0.1825,93.58,-0.2342,0.0814,0.3156,1409.0689,0.227332,-352.336788,-352.326031,-352.325087,-352.3728,40.235,-2328.9820832481,-2344.4514351161,-2358.678319164,-2162.468177535 -gdb_76403,CC1C(C)C1(C)C1CO1,2.40969,1.16191,1.12131,1.6438,85.97,-0.2508,0.079,0.3298,1298.3969,0.203488,-388.264084,-388.253675,-388.252731,-388.299139,38.389,-2147.0264360631,-2160.9364280661,-2173.977320104,-1993.0269423371 -gdb_76404,CC1C(C)C1(C)N1CC1,2.62459,1.14959,1.02939,0.9978,90.76,-0.222,0.0786,0.3006,1347.4899,0.215247,-368.371728,-368.361169,-368.360225,-368.407435,39.379,-2202.3030763641,-2217.0074947611,-2230.641382804,-2041.9751543731 -gdb_76405,CC1C(C)C1(O)C1CC1,2.75216,1.13138,1.00739,1.2242,86.74,-0.2358,0.065,0.3008,1344.2337,0.20374,-388.267755,-388.257401,-388.256457,-388.302788,38.921,-2149.3300216021,-2163.2745266001,-2176.315418638,-1995.3167226781 -gdb_76406,CC1C(C)C1(O)C1CN1,2.7809,1.13855,1.01546,1.8319,82.94,-0.2293,0.0529,0.2822,1313.0653,0.192828,-404.308291,-404.298128,-404.297184,-404.343121,37.834,-2026.1625550821,-2039.3377340461,-2051.785630079,-1878.3992457981 -gdb_76407,CC1C(C)C1(O)C1CO1,2.54817,1.17981,1.11977,1.8985,78.94,-0.2463,0.0612,0.3075,1251.6991,0.17979,-424.19061,-424.180503,-424.179558,-424.225421,37.149,-1964.5876069481,-1976.9093736721,-1988.763646191,-1823.549939126 -gdb_76408,CC1C(O)C1(C)C1CC1,2.54716,1.12864,1.10275,1.2803,85.86,-0.2375,0.0738,0.3113,1304.6206,0.203817,-388.262856,-388.252499,-388.251554,-388.297933,38.875,-2146.255855011,-2160.198477482,-2173.238742011,-1992.270166483 -gdb_76409,CC1C(O)C1(C)C1CN1,2.5907,1.12343,1.10172,0.7493,82.01,-0.2364,0.0605,0.2969,1280.3094,0.192732,-404.302786,-404.292574,-404.29163,-404.337829,37.876,-2022.7081180371,-2035.85254906,-2048.300445093,-1875.07846817 -gdb_76410,CC1C(O)C1(C)C1CO1,2.65625,1.11505,1.09106,0.8722,78.65,-0.2499,0.0711,0.321,1267.8284,0.179988,-424.185754,-424.175655,-424.174711,-424.220862,37.037,-1961.540423244,-1973.86721004,-1985.722110068,-1820.689125595 -gdb_76411,CC1C(O)C1(C)N1CC1,2.77156,1.15411,1.04922,0.6618,83.34,-0.2221,0.0722,0.2943,1286.4798,0.191936,-404.29618,-404.286072,-404.285128,-404.33093,37.979,-2018.5627935831,-2031.772485542,-2044.220381575,-1870.7492835791 -gdb_76412,CC1C(O)C1(O)C1CC1,2.89329,1.14439,1.02761,2.2147,79.38,-0.2253,0.0554,0.2808,1281.4399,0.180445,-424.19276,-424.182852,-424.181908,-424.227491,37.239,-1965.9367512981,-1978.383392313,-1990.238292341,-1824.848882756 -gdb_76413,CC1C(O)C1(O)C1CN1,2.92671,1.15277,1.03628,3.2932,75.65,-0.2269,0.0479,0.2748,1250.1073,0.169504,-440.234013,-440.224309,-440.223365,-440.268491,36.156,-1843.2192087311,-1854.904681329,-1866.166585352,-1708.349954379 -gdb_76414,CC1C(O)C1(O)C1CO1,2.64113,1.19001,1.12831,2.566,71.61,-0.2312,0.0445,0.2757,1196.1969,0.156551,-460.111538,-460.101878,-460.100934,-460.146056,35.46,-1778.6359824511,-1789.460512701,-1800.129420719,-1650.529392592 -gdb_76415,CC1N(C)C1(C)C1CC1,2.51473,1.16721,1.15121,1.3229,89.89,-0.2123,0.0817,0.2939,1298.9833,0.215499,-368.375691,-368.365211,-368.364267,-368.410682,39.316,-2204.789894531,-2219.543886139,-2233.177774182,-2044.012676096 -gdb_76416,CC1N(C)C1(C)C1CO1,2.61278,1.16602,1.13956,2.3858,82.75,-0.2174,0.0786,0.296,1259.9962,0.19154,-404.297144,-404.286857,-404.285913,-404.332215,37.581,-2019.167712259,-2032.2650801071,-2044.71297614,-1871.5556326441 -gdb_76417,OC1C(O)C1(O)C1CC1,3.14164,1.13581,1.04675,0.7227,71.57,-0.2366,0.0516,0.2882,1220.8132,0.158162,-460.118669,-460.109787,-460.108843,-460.15212,34.546,-1783.1107491301,-1794.423481382,-1805.0923894,-1654.334607168 -gdb_76418,OC1C(O)C1(O)C1CN1,3.17307,1.13553,1.04484,3.5672,68.52,-0.2282,0.0356,0.2638,1200.0633,0.146601,-476.152393,-476.143442,-476.142497,-476.185931,34.053,-1655.6686913021,-1666.04894518,-1676.124229684,-1533.32451659 -gdb_76419,OC1C(O)C1(O)C1CO1,2.9231,1.18692,1.15835,1.2214,63.85,-0.2501,0.044,0.2941,1131.7098,0.134136,-496.040105,-496.031447,-496.030503,-496.073413,32.833,-1597.4778992051,-1607.153460476,-1616.636376484,-1481.726961556 -gdb_76420,CC1(CC#C)C(O)C1O,3.02958,1.02055,0.95515,2.3589,77.24,-0.2328,0.0437,0.2765,1307.4048,0.155557,-422.96581,-422.955603,-422.954659,-423.00079,37.734,-1823.866203662,-1834.3481139981,-1845.017022016,-1696.3055466331 -gdb_76421,CC1(CC#N)C(O)C1O,3.05016,1.01906,0.95578,5.5886,72.26,-0.2472,0.0265,0.2736,1280.804,0.145318,-439.074041,-439.064203,-439.063259,-439.108857,35.634,-1743.1779588971,-1753.0022398011,-1763.0781518141,-1621.891764359 -gdb_76422,CC1C(C)C1(C)CC#C,2.71323,1.02767,0.93493,0.725,91.77,-0.2538,0.0525,0.3063,1414.5768,0.202378,-351.120123,-351.109117,-351.108172,-351.155801,40.75,-2193.365465677,-2206.9014623161,-2219.941726845,-2040.0129337301 -gdb_76423,CC1C(C)C1(C)CC#N,2.72167,1.03042,0.9384,4.0725,86.67,-0.2744,0.0336,0.308,1385.0787,0.192272,-367.229455,-367.21885,-367.217905,-367.264922,38.586,-2113.368108321,-2126.2665558161,-2138.71382434,-1966.2605459421 -gdb_76424,CC1C(C)C1(O)CC#C,2.86209,1.06277,0.95934,0.9378,84.8,-0.242,0.0426,0.2847,1349.9576,0.178879,-387.049512,-387.038866,-387.037922,-387.084903,39.289,-2012.723194829,-2024.7073617111,-2036.562261739,-1872.3055058991 -gdb_76425,CC1C(C)C1(O)CC#N,2.86401,1.0642,0.95977,3.1818,79.72,-0.2628,0.025,0.2878,1323.9449,0.168593,-403.157757,-403.147452,-403.146507,-403.193024,37.267,-1932.0437351901,-1943.3527023881,-1954.613978902,-1797.925609111 -gdb_76426,CC1C(O)C1(C)CC#C,2.8912,1.02551,0.94866,1.7946,84.78,-0.2464,0.052,0.2984,1360.6686,0.178948,-387.043905,-387.033267,-387.032322,-387.079162,39.376,-2009.204751866,-2021.1939388201,-2033.048211339,-1868.70297673 -gdb_76427,CC1C(O)C1(C)CC#N,2.90734,1.02538,0.95042,5.0366,79.69,-0.2611,0.0327,0.2938,1333.0059,0.168712,-403.152779,-403.142502,-403.141558,-403.187906,37.266,-1928.9199953881,-1940.246532838,-1951.508436861,-1794.714018049 -gdb_76428,CC1C(O)C1(N)CC#N,2.99968,1.04259,0.9595,4.7139,76.18,-0.2322,0.0275,0.2597,1301.0589,0.157781,-419.19722,-419.187027,-419.186082,-419.232399,36.764,-1808.2029515131,-1818.693019466,-1829.361299975,-1680.406978609 -gdb_76429,CC1C(O)C1(O)CC#C,3.04872,1.06118,0.97318,1.9908,77.74,-0.2316,0.033,0.2647,1295.7059,0.155736,-422.972486,-422.962387,-422.961443,-423.007424,37.42,-1828.0554537461,-1838.605135054,-1849.274043072,-1700.468441339 -gdb_76430,CC1C(O)C1(O)CC#N,3.04372,1.06427,0.96897,5.5025,72.45,-0.2546,0.0322,0.2868,1274.4413,0.14513,-439.079841,-439.069929,-439.068985,-439.114716,35.804,-1746.8175110971,-1756.595356335,-1766.671268348,-1625.56833959 -gdb_76431,CC1N(C)C1(C)CC#C,2.9047,1.04223,0.96377,1.634,88.66,-0.2155,0.0557,0.2712,1368.5571,0.19033,-367.154583,-367.143702,-367.142757,-367.190173,40.014,-2066.385254473,-2079.1105094841,-2091.557778008,-1919.354875701 -gdb_76432,CC1N(C)C1(C)CC#N,2.91096,1.04794,0.96972,4.6526,83.57,-0.2302,0.0365,0.2666,1337.2464,0.180109,-383.264054,-383.253531,-383.252586,-383.299538,37.9,-1986.475120868,-1998.5358438481,-2010.390116367,-1845.755600109 -gdb_76433,NC1(CC#N)C(O)C1O,3.14898,1.04413,0.97473,2.9993,68.49,-0.2531,0.0206,0.2737,1239.441,0.13505,-455.12551,-455.116235,-455.115291,-455.159718,34.194,-1626.871048274,-1636.159436492,-1645.6423525,-1511.580702231 -gdb_76434,OC1C(O)C1(O)CC#C,2.71732,1.12795,1.07161,0.4626,68.9,-0.2502,0.0398,0.2901,1199.0585,0.133129,-458.898077,-458.888878,-458.887934,-458.931813,35.085,-1645.0299037161,-1654.366610127,-1663.849526135,-1529.803563591 -gdb_76435,OC1C(O)C1(O)CC#N,2.73204,1.13017,1.07735,3.0889,64.16,-0.2668,0.02,0.2868,1171.2335,0.122637,-475.005116,-474.996196,-474.995251,-475.038879,33.149,-1563.5936682231,-1572.216269392,-1581.105561886,-1454.761644808 -gdb_76436,CC1(CC=O)C(O)C1O,3.16698,0.92213,0.87819,4.0312,72.37,-0.2409,-0.0225,0.2184,1375.8611,0.155416,-460.143478,-460.133251,-460.132307,-460.179109,36.586,-1798.6786199111,-1809.147352558,-1819.8162605761,-1671.270447569 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-gdb_76493,CC1N(C)C11CC(O)C1,3.07268,1.01794,0.95282,1.9783,83.33,-0.2173,0.0749,0.2922,1367.0942,0.192151,-404.304986,-404.295077,-404.294132,-404.339596,37.324,-2024.088637837,-2037.4232040871,-2049.870472611,-1876.187276573 -gdb_76494,CN1CC2(C1)C(O)C2O,3.26034,1.03031,0.98251,1.494,77.02,-0.2064,0.0503,0.2567,1312.5517,0.169338,-440.222034,-440.212658,-440.211714,-440.256129,35.129,-1835.7022784201,-1847.59357397,-1858.855477993,-1700.592688121 -gdb_76495,OC1C(O)C11CC(O)C1,3.23304,1.00173,0.95647,3.0465,72.29,-0.2312,0.0507,0.2819,1298.2149,0.157628,-460.115791,-460.106648,-460.105704,-460.149612,34.928,-1781.3047782281,-1792.4537306311,-1803.122638649,-1652.760814596 -gdb_76496,CC1C(C)C11CC2CC12,2.80267,1.26451,1.11611,0.2406,90.14,-0.2331,0.0876,0.3207,1244.8244,0.205403,-351.11731,-351.108104,-351.10716,-351.150796,35.919,-2191.60028286,-2206.2657956991,-2219.306687737,-2036.8722511851 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-gdb_76649,CC(=O)CC1C(O)C1O,3.00509,0.85496,0.8534,3.0162,72.61,-0.2372,-0.0057,0.2315,1470.0456,0.156012,-460.155299,-460.145237,-460.144292,-460.191791,35.968,-1806.0964038001,-1816.6686754321,-1827.3369559411,-1679.2285167071 -gdb_76650,CC(=O)NC1C(O)C1O,2.86574,1.20238,1.05193,2.9071,68.88,-0.2393,0.0111,0.2504,1202.3414,0.146572,-476.23218,-476.222865,-476.22192,-476.267119,34.004,-1705.7357518851,-1715.8875924871,-1725.962876991,-1584.270717282 -gdb_76651,CC(=O)OC1C(O)C1O,2.89176,1.13977,1.05204,2.6057,65,-0.244,0.0074,0.2514,1208.1457,0.132915,-496.099812,-496.090239,-496.089295,-496.135196,33.895,-1634.9445790681,-1644.045969604,-1653.528885612,-1520.4963501031 -gdb_76652,CC1C(C)C1CC(C)=O,2.69336,0.90918,0.85542,2.4932,86.34,-0.2393,-0.0064,0.2329,1534.1669,0.20247,-388.307324,-388.296227,-388.295283,-388.345208,39.317,-2174.1599252231,-2187.6381910341,-2200.679083072,-2021.9356544581 -gdb_76653,CC1C(C)C1CC(N)=O,2.77565,0.97761,0.84967,3.8747,82.6,-0.2339,0.039,0.2728,1454.7657,0.192703,-404.378144,-404.367366,-404.366421,-404.414817,38.831,-2069.9959412591,-2082.7852021881,-2095.232470712,-1923.3891310621 -gdb_76654,CC1C(C)C1NC(C)=O,2.66559,1.0698,0.93217,3.3972,83.51,-0.2358,0.0331,0.2688,1396.3101,0.192122,-404.377767,-404.366884,-404.36594,-404.414683,38.545,-2069.759370366,-2082.4827428501,-2094.930638883,-1923.3050448561 -gdb_76655,CC1C(C)C1NC(N)=O,2.72213,1.08971,0.94264,3.6725,79.64,-0.2329,0.054,0.287,1350.5515,0.181641,-420.43911,-420.428537,-420.427593,-420.474943,38.278,-1959.6484836091,-1971.6772036301,-1983.532103658,-1818.8919398191 -gdb_76656,CC1C(C)C1OC(C)=O,2.66392,1.04078,0.96006,1.9331,79.96,-0.2585,0.0167,0.2752,1382.9295,0.179527,-424.256732,-424.246083,-424.245139,-424.293677,37.221,-2006.0797570461,-2018.0614138921,-2029.91631392,-1866.3811934301 -gdb_76657,CC1C(C)C1OC(N)=O,2.72666,1.0978,0.98921,2.3452,75.68,-0.2548,0.0559,0.3107,1312.281,0.169335,-440.320905,-440.310671,-440.309727,-440.356804,36.762,-1897.7447207591,-1909.0976135871,-1920.3595176101,-1763.7671566961 -gdb_76658,CC1C(C)N1CC(C)=O,2.68247,0.94926,0.9186,2.9232,83.36,-0.2232,-0.0061,0.2171,1449.6986,0.190597,-404.341108,-404.330241,-404.329297,-404.378227,38.493,-2046.7555179351,-2059.4889305631,-2071.936826596,-1900.428576752 -gdb_76659,CC1C(C)N1CC(N)=O,2.77904,0.94476,0.90961,3.8476,79.98,-0.2236,0.0436,0.2672,1426.7516,0.181048,-420.417132,-420.406732,-420.405787,-420.45335,37.7,-1945.857090807,-1957.994369885,-1969.848642404,-1805.3421379821 -gdb_76660,CC1C(CC(C)=O)N1C,2.83657,0.98962,0.83345,2.6784,83.32,-0.2238,-0.0113,0.2124,1461.8846,0.190929,-404.336538,-404.325766,-404.324822,-404.373244,38.324,-2043.8878018051,-2056.6808277881,-2069.128723821,-1897.3016994051 -gdb_76661,CC1C(CC(N)=O)N1C,2.97582,0.99732,0.88691,2.857,79.31,-0.2267,0.034,0.2607,1394.2346,0.180984,-420.410491,-420.399994,-420.39905,-420.446576,37.86,-1941.689803538,-1953.7662142431,-1965.621114271,-1801.0913920161 -gdb_76662,CC1C([NH3+])C1CC([O-])=O,2.37764,1.22576,1.17744,6.4649,75.09,-0.2381,0.0345,0.2726,1190.3724,0.171718,-440.304862,-440.295622,-440.294678,-440.338962,34.565,-1887.6775938721,-1899.6542306461,-1910.916134669,-1752.5711411181 -gdb_76663,CC1C(O)C1CC(C)=O,2.79342,1.01719,0.89768,3.7567,79.53,-0.2293,-0.0019,0.2275,1397.4267,0.179739,-424.231523,-424.22106,-424.220116,-424.267724,37.621,-1990.2608826651,-2002.3592561851,-2014.214156213,-1850.095452353 -gdb_76664,CC1C(O)C1CC(N)=O,2.9643,1.03964,0.8924,5.1135,75.68,-0.2272,0.0422,0.2694,1355.8848,0.170127,-440.306528,-440.296534,-440.295589,-440.34177,36.749,-1888.7230238661,-1900.226518854,-1911.487795368,-1754.33318639 -gdb_76665,CC1C(O)C1NC(C)=O,2.74463,0.995,0.91511,3.8438,77.52,-0.2285,0.0387,0.2671,1395.8983,0.168679,-440.303083,-440.292567,-440.291623,-440.339701,37.126,-1886.5612553611,-1897.737190651,-1908.999094674,-1753.034870269 -gdb_76666,CC1C(O)C1NC(N)=O,2.85351,0.94059,0.90179,2.8409,73.88,-0.2221,0.0537,0.2758,1397.6904,0.158564,-456.362523,-456.352518,-456.351574,-456.398268,36.441,-1775.2562189771,-1785.863631113,-1796.5325391311,-1647.559392495 -gdb_76667,CC1C(O)C1OC(C)=O,2.73245,1.09464,0.99547,1.3356,72.3,-0.2488,0.0062,0.255,1293.9892,0.155739,-460.178684,-460.168274,-460.16733,-460.215525,35.98,-1820.7707017651,-1831.1246002651,-1841.793508283,-1694.121815313 -gdb_76668,CC1C(O)C1OC(N)=O,2.7991,1.1212,1.00946,2.2075,68.27,-0.246,0.0459,0.292,1245.7178,0.145587,-476.24257,-476.232548,-476.231604,-476.278537,35.599,-1712.2555703951,-1721.963762134,-1732.039674147,-1591.435615044 -gdb_76669,NC(=O)CC1C(O)C1O,3.05694,1.05007,0.90645,5.4201,68.37,-0.2293,0.0313,0.2606,1292.2007,0.146861,-476.227524,-476.218069,-476.217124,-476.262259,35.081,-1702.8140699811,-1712.8780593231,-1722.953343827,-1581.221023542 -gdb_76670,NC(=O)NC1C(O)C1O,2.9347,1.09334,1.00377,2.3117,65.46,-0.231,0.044,0.275,1231.8799,0.13533,-492.283872,-492.27448,-492.273535,-492.318591,34.63,-1589.568775769,-1598.783117925,-1608.265406424,-1474.343063153 -gdb_76671,NC(=O)OC1C(O)C1O,2.96389,1.15668,1.06183,3.5196,61.12,-0.2392,0.0484,0.2876,1168.4462,0.122395,-512.163509,-512.154143,-512.153199,-512.198319,33.756,-1526.310848497,-1534.652953143,-1543.542873146,-1417.879803333 -gdb_76672,NC1C([NH3+])C1CC([O-])=O,3.03249,1.07876,0.92577,7.6459,72.03,-0.2346,0.0401,0.2747,1289.1814,0.161033,-456.355853,-456.346939,-456.345995,-456.38946,33.935,-1771.0707339471,-1782.3627584021,-1793.0316664201,-1642.0322932231 -gdb_76673,[NH3+]C1C(O)C1CC([O-])=O,3.14385,1.08034,0.94002,7.0898,67.95,-0.2468,0.0287,0.2755,1260.3027,0.148526,-476.234922,-476.226246,-476.225302,-476.268424,32.872,-1707.4563815631,-1718.0092004161,-1728.085112429,-1585.0896165271 -gdb_76674,CC1C(C)C1CC1CC1,2.98465,0.84618,0.78608,0.1499,93.59,-0.2541,0.0819,0.336,1639.3888,0.228248,-352.335397,-352.324944,-352.324,-352.371569,38.971,-2328.109218229,-2343.7693328331,-2357.996216881,-2161.6957139561 -gdb_76675,CC1C(C)C1CC1CO1,2.95127,0.97859,0.87661,1.6254,86.04,-0.2541,0.0876,0.3417,1453.7835,0.204507,-388.258341,-388.248239,-388.247295,-388.293888,37.125,-2143.422651876,-2157.5252891421,-2170.56618118,-1989.7318925781 -gdb_76676,CC1C(C)C1CN1CC1,2.89825,0.96733,0.85774,1.0449,90.13,-0.2283,0.0805,0.3088,1494.6906,0.216592,-368.368181,-368.357998,-368.357054,-368.403728,37.864,-2200.0773019411,-2215.0176637221,-2228.651551765,-2039.6489785101 -gdb_76677,CC1C(C)C1OC1CC1,2.86441,1.04723,0.93383,0.9215,86.46,-0.2273,0.0838,0.3111,1406.4334,0.203787,-388.253097,-388.242929,-388.241985,-388.288777,37.554,-2140.1319946801,-2154.1932163521,-2167.23410839,-1986.524694079 -gdb_76678,CC1C(C)N1CC1CN1,2.91511,1.0318,0.91182,3.2944,86.26,-0.2258,0.0779,0.3037,1412.2617,0.205502,-384.412914,-384.402913,-384.401969,-384.448407,36.936,-2079.543490694,-2093.7088788601,-2106.749770898,-1925.458655744 -gdb_76679,CC1C(C)N1CC1CO1,3.01165,0.95058,0.84434,2.2996,82.67,-0.2208,0.0761,0.2969,1465.851,0.192277,-404.292728,-404.282699,-404.281755,-404.328359,36.455,-2016.396632515,-2029.655897685,-2042.103793718,-1869.13595794 -gdb_76680,CC1C(CC2CC2)N1C,3.19726,0.85789,0.80533,1.2615,90.4,-0.2106,0.0803,0.2909,1589.0747,0.216298,-368.367731,-368.357434,-368.35649,-368.403578,38.144,-2199.7949228911,-2214.6637486461,-2228.297636689,-2039.5548521601 -gdb_76681,CC1C(CC2CO2)N1C,3.14199,0.98379,0.89154,2.7025,82.92,-0.2107,0.0842,0.2949,1416.6614,0.192434,-404.290572,-404.280563,-404.279619,-404.326074,36.353,-2015.0437231111,-2028.3155384611,-2040.763434494,-1867.7020998751 -gdb_76682,CC1C(CN2CC2)N1C,3.23406,0.91527,0.85792,1.9576,87.72,-0.2102,0.0834,0.2936,1497.6306,0.204739,-384.400891,-384.390836,-384.389892,-384.436268,36.969,-2071.998949987,-2086.130452667,-2099.171344705,-1917.841323993 -gdb_76683,CC1C(O)C1CC1CC1,3.06164,0.96604,0.87845,1.5455,85.93,-0.2445,0.0708,0.3153,1459.1386,0.204934,-388.260367,-388.250334,-388.24939,-388.295674,37.532,-2144.69398511,-2158.839920497,-2171.880812535,-1990.852623652 -gdb_76684,CC1C(O)C1CC1CO1,3.31092,0.87276,0.81886,2.3188,79.47,-0.248,0.0684,0.3164,1501.8445,0.180859,-424.18374,-424.173885,-424.17294,-424.219423,35.827,-1960.2766201181,-1972.75651911,-1984.610791629,-1819.786140144 -gdb_76685,CC1C(O)C1CN1CC1,3.10685,1.00632,0.90862,2.0527,83.01,-0.2223,0.0681,0.2904,1399.7359,0.193281,-404.294355,-404.284544,-404.2836,-404.329344,36.446,-2017.4175896581,-2030.81365179,-2043.261547823,-1869.754054305 -gdb_76686,CC1C(O)C1OC1CC1,3.11545,1.06656,0.97284,1.8682,79.21,-0.2283,0.0742,0.3025,1330.1028,0.180671,-424.176523,-424.166885,-424.16594,-424.211432,35.857,-1955.747887665,-1968.36395611,-1980.218228629,-1814.771715725 -gdb_76687,OC1C(O)C1CC1CC1,3.33805,0.86966,0.82908,1.9795,79.06,-0.2303,0.0534,0.2837,1492.6696,0.181737,-424.182443,-424.172949,-424.172005,-424.217408,35.788,-1959.462740945,-1972.169170686,-1984.024070714,-1818.521709509 -gdb_76688,OC1C(O)C1CC1CN1,3.16425,1.03916,0.95206,3.6043,74.9,-0.2251,0.0464,0.2716,1309.7346,0.171065,-440.224606,-440.215531,-440.214587,-440.258576,34.484,-1837.3162315681,-1849.396407327,-1860.65831135,-1702.128202644 -gdb_76689,OC1C(O)C1CC1CO1,3.47322,0.88321,0.83773,2.6562,72,-0.2355,0.0495,0.285,1429.0324,0.157745,-460.105832,-460.096578,-460.095633,-460.140811,34.036,-1775.0554160971,-1786.134715001,-1796.80299551,-1647.238107887 -gdb_76690,OC1C(O)C1CN1CC1,3.19918,1.02304,0.93079,2.3366,75.57,-0.2239,0.0502,0.2741,1329.9477,0.170228,-440.21652,-440.207353,-440.206408,-440.250714,34.602,-1832.2421937941,-1844.264638725,-1855.525915239,-1697.1947268861 -gdb_76691,OC1C(O)C1OC1CC1,3.02682,1.15055,1.04849,1.7882,71.48,-0.2285,0.0614,0.2899,1222.1302,0.157885,-460.100585,-460.091724,-460.09078,-460.134338,33.791,-1771.7628763741,-1783.088786315,-1793.757694333,-1643.17624213 -gdb_76692,CC1C(C)C1CCC#C,3.00998,0.77089,0.72372,0.9251,92.29,-0.2528,0.0565,0.3092,1695.8651,0.203409,-351.116306,-351.105513,-351.104569,-351.15257,39.575,-2190.9702638241,-2204.6399198801,-2217.680811918,-2037.9854521511 -gdb_76693,CC1C(C)C1CCC#N,3.02877,0.77063,0.72288,4.3349,87.16,-0.2746,0.0368,0.3114,1662.6785,0.193214,-367.225509,-367.215084,-367.21414,-367.261637,37.45,-2110.891957807,-2123.9033569221,-2136.351252955,-1964.1991788771 -gdb_76694,CC1C(C)C1NCC#N,2.73374,1.09806,0.90714,2.9362,82.72,-0.2253,0.0246,0.2499,1356.4951,0.181825,-383.259127,-383.248884,-383.247939,-383.294785,36.929,-1983.383384025,-1995.619809525,-2007.474082044,-1842.7730498321 -gdb_76695,CC1C(C)C1OCC#C,2.81571,1.10877,0.92159,0.8948,84.09,-0.2365,0.0307,0.2672,1352.399,0.179294,-387.029386,-387.018944,-387.018,-387.065185,37.856,-2000.093948695,-2012.206127413,-2024.061027441,-1859.932283437 -gdb_76696,CC1C(C)C1OCC#N,2.82456,1.13036,0.93857,2.9615,79.35,-0.2538,0.0096,0.2633,1310.9575,0.169055,-403.1363,-403.126249,-403.125305,-403.171812,35.802,-1918.5792745771,-1930.047629061,-1941.309533084,-1784.614888203 -gdb_76697,CC1C(C)N1CCC#C,3.07527,0.80003,0.74865,1.6048,89.27,-0.2186,0.0564,0.275,1635.331,0.191358,-367.152097,-367.141434,-367.140489,-367.188345,38.8,-2064.825267099,-2077.6873190721,-2090.134587596,-1918.2077892491 -gdb_76698,CC1C(C)N1CCC#N,3.10198,0.79557,0.74388,4.4179,84.24,-0.2324,0.0365,0.2689,1609.2389,0.181091,-383.261169,-383.250858,-383.249913,-383.297342,36.709,-1984.664757403,-1996.8585122911,-2008.71278481,-1844.3775903451 -gdb_76699,CC1C(CCC#C)N1C,3.22528,0.77762,0.73477,1.0435,89.02,-0.2166,0.0538,0.2704,1652.1113,0.191399,-367.148422,-367.137759,-367.136815,-367.184567,38.756,-2062.519171524,-2075.3812234971,-2087.82911953,-1915.8370602471 -gdb_76700,CC1C(CCC#N)N1C,3.24614,0.77684,0.73353,3.4039,83.93,-0.2278,0.0335,0.2613,1619.9028,0.181215,-383.257063,-383.246788,-383.245844,-383.293003,36.628,-1982.0882054491,-1994.3045506611,-2006.159450689,-1841.6548287941 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-gdb_76749,CC1C(C)C2(C)CCC12,2.14224,1.49333,1.31076,0.1651,91.8,-0.2526,0.0762,0.3288,1199.3952,0.228719,-352.343239,-352.33355,-352.332605,-352.377098,38.209,-2333.030143807,-2349.1696752871,-2363.395931826,-2165.165211217 -gdb_76750,CC1C(C)C2(C)COC12,2.18014,1.59053,1.30767,1.7958,84.79,-0.237,0.0737,0.3108,1148.5464,0.204904,-388.268612,-388.259099,-388.258155,-388.302637,36.473,-2149.8677968151,-2164.3400368821,-2177.38092892,-1995.2219688191 -gdb_76751,CC1C(C)C2(C)OCC12,2.23204,1.60099,1.30651,1.6278,84.72,-0.2356,0.0718,0.3074,1142.8325,0.204913,-388.27238,-388.262902,-388.261957,-388.306236,36.546,-2152.2322507271,-2166.7264536091,-2179.766718138,-1997.4803737101 -gdb_76752,CC1C(C)C2(O)CCC12,2.16262,1.51702,1.31948,1.2633,84.44,-0.2396,0.0749,0.3145,1150.8142,0.204837,-388.27002,-388.260451,-388.259506,-388.303963,37.259,-2150.751329487,-2165.1884290501,-2178.228693579,-1996.0540457531 -gdb_76753,CC1C(C)C2(O)COC12,2.18312,1.64621,1.30664,0.7377,77.7,-0.2413,0.0616,0.3029,1099.0964,0.181359,-424.195141,-424.185983,-424.185039,-424.228733,35.224,-1967.430850227,-1980.3481229921,-1992.2030230201,-1825.628248934 -gdb_76754,CC1C(O)C2(C)CCC12,2.11194,1.66348,1.27325,1.4426,84.45,-0.2472,0.0585,0.3057,1143.5097,0.205154,-388.271188,-388.261682,-388.260738,-388.304954,37.023,-2151.484259999,-2165.960892629,-2179.001784667,-1996.675907172 -gdb_76755,CC1C(O)C2(C)COC12,2.30242,1.55605,1.36487,1.3302,77.74,-0.2449,0.0601,0.305,1094.9663,0.181528,-424.195879,-424.186651,-424.185707,-424.229708,35.14,-1967.8939518691,-1980.767299004,-1992.622199032,-1826.240070209 -gdb_76756,CC1C(O)C2(C)OCC12,2.34897,1.59653,1.3596,2.4173,77.58,-0.2431,0.0614,0.3045,1084.584,0.182075,-424.202656,-424.193741,-424.192797,-424.235917,34.603,-1972.1465803621,-1985.216337814,-1997.071237842,-1830.13627359 -gdb_76757,CC1C(O)C2(O)CCC12,2.12775,1.69077,1.28563,1.3615,77.05,-0.2347,0.055,0.2896,1094.5843,0.181545,-424.197259,-424.187997,-424.187053,-424.230704,35.949,-1968.759914289,-1981.611926118,-1993.466826146,-1826.865069173 -gdb_76758,CC1C(O)C2(O)COC12,2.29374,1.60722,1.36016,0.8977,70.38,-0.2429,0.0518,0.2948,1047.008,0.157553,-460.120079,-460.110918,-460.109974,-460.154425,34.216,-1783.9955368201,-1795.133194061,-1805.802102079,-1655.781015413 -gdb_76759,CC1C(O)C2CCC12C,2.17692,1.51515,1.33063,1.5374,84.32,-0.2498,0.0581,0.3079,1144.5183,0.205126,-388.270753,-388.261264,-388.260319,-388.304459,37.043,-2151.2112935841,-2165.698593867,-2178.738858396,-1996.365290217 -gdb_76760,CC1C(O)C2CCC12O,2.20336,1.53221,1.34605,2.0979,77.05,-0.2448,0.0553,0.3001,1095.2783,0.181316,-424.196999,-424.18766,-424.186716,-424.230572,36.066,-1968.5967619491,-1981.400455585,-1993.255355613,-1826.782237985 -gdb_76761,CC1C(O)C2COC12C,2.2301,1.71463,1.32246,1.4205,77.41,-0.2446,0.0594,0.3039,1080.1382,0.181479,-424.199283,-424.190076,-424.189132,-424.233047,35.218,-1970.0299925051,-1982.916517329,-1994.771417357,-1828.33532276 -gdb_76762,CC1C(O)C2OCC12C,2.20071,1.67988,1.3285,2.5755,77.31,-0.2443,0.0558,0.3002,1085.617,0.182147,-424.197804,-424.188884,-424.18794,-424.231138,34.5,-1969.1019066941,-1982.168526601,-1994.0234266291,-1827.137408079 -gdb_76763,CC1C(O)C2OCC12O,2.20917,1.72726,1.33555,2.323,70.33,-0.2487,0.0471,0.2958,1036.3038,0.158478,-460.12372,-460.115142,-460.114198,-460.15672,33.305,-1786.2802970891,-1797.7837920771,-1808.452700095,-1657.221148568 -gdb_76764,CC1C2OCC2(C)N1C,2.19801,1.64643,1.26783,2.2696,82.15,-0.1996,0.0642,0.2638,1133.098,0.192397,-404.303239,-404.293703,-404.292759,-404.336976,36.109,-2022.9923796141,-2036.561006721,-2049.008902754,-1874.543202993 -gdb_76765,CC1N(C)C2COC12C,2.14911,1.56332,1.32766,1.9594,83.04,-0.2091,0.0768,0.2859,1143.1726,0.192396,-404.311294,-404.301787,-404.300843,-404.345022,36.011,-2028.046964609,-2041.6337894771,-2054.08168551,-1879.592140407 -gdb_76766,OC1C(O)C2(O)CCC12,2.2369,1.6979,1.34739,2.3208,70.24,-0.2445,0.0479,0.2924,1029.8373,0.158421,-460.126574,-460.117762,-460.116818,-460.160032,34.119,-1788.0712077751,-1799.4278656571,-1810.0967736751,-1659.299458376 -gdb_76767,OC1C(O)C2(O)CNC12,2.32308,1.71699,1.38751,2.0927,66.47,-0.2404,0.0494,0.2898,992.3227,0.148012,-476.173455,-476.165291,-476.164347,-476.205968,32.075,-1668.8852858601,-1679.759389321,-1689.835301334,-1545.897914423 -gdb_76768,OC1C(O)C2(O)COC12,2.34224,1.74378,1.38909,1.015,62.76,-0.2526,0.0384,0.2911,973.1419,0.13522,-496.052354,-496.044152,-496.043207,-496.085135,31.466,-1605.1642569461,-1615.125962321,-1624.60825082,-1489.082622054 -gdb_76769,CC1C(C)C2(CC2)C1=O,2.21058,1.57875,1.08039,2.8581,84.05,-0.2306,-0.0155,0.2151,1200.8057,0.180974,-387.097362,-387.087823,-387.086879,-387.131855,35.606,-2042.749500479,-2055.4283198241,-2067.283219852,-1901.768308467 -gdb_76770,CC1C(C)C2(CN2)C1=O,2.27663,1.55521,1.08827,4.1391,80.53,-0.2306,-0.0249,0.2057,1179.3368,0.169609,-403.132945,-403.12358,-403.122635,-403.167182,34.731,-1916.4739818821,-1928.3728075401,-1939.634084054,-1781.7095215331 -gdb_76771,CC1C(C)C2(CO2)C1=O,2.32648,1.54984,1.10025,3.3854,76.7,-0.2396,-0.0364,0.2032,1156.8538,0.156861,-423.014808,-423.005501,-423.004557,-423.049032,33.999,-1854.6128896441,-1865.6595580801,-1876.328466098,-1726.5778358111 -gdb_76772,CC1C(O)C(=O)C11CC1,2.34898,1.53047,1.11882,2.3472,76.8,-0.2415,-0.0294,0.2121,1141.282,0.15716,-423.019584,-423.010121,-423.009177,-423.054001,34.512,-1857.6098726281,-1868.55864966,-1879.2275576781,-1729.695928032 -gdb_76773,CC1C(O)C(=O)C11CN1,2.37236,1.52803,1.12096,2.9911,73.12,-0.2393,-0.0403,0.199,1121.0296,0.145818,-439.054512,-439.045231,-439.044286,-439.088816,33.626,-1730.9233356361,-1741.097139053,-1751.172423557,-1609.31585649 -gdb_76774,CC1C(O)C(=O)C11CO1,2.11273,1.73782,1.11364,2.1095,69.47,-0.2382,-0.051,0.1871,1097.64,0.133264,-458.934241,-458.92517,-458.924226,-458.968603,32.761,-1667.7231391921,-1677.1401667551,-1686.623082763,-1552.889619701 -gdb_76775,CC1C(O)C2(CC2)C1=O,2.21552,1.65079,1.10572,3.2491,77.52,-0.2317,-0.0186,0.2131,1141.3807,0.157422,-423.022727,-423.013437,-423.012493,-423.057078,34.323,-1859.582133415,-1870.639469504,-1881.308377522,-1731.626773225 -gdb_76776,CC1C(O)C2(CN2)C1=O,2.227,1.65229,1.09957,2.6028,73.73,-0.2364,-0.0373,0.1992,1124.9743,0.146238,-439.058151,-439.049027,-439.048083,-439.092585,33.353,-1733.2068408871,-1743.479163217,-1753.55507523,-1611.680937911 -gdb_76777,CC1C(O)C2(CO2)C1=O,2.40663,1.58378,1.12288,3.1105,69.86,-0.247,-0.0448,0.2021,1101.6423,0.133316,-458.938881,-458.929842,-458.928898,-458.97301,32.633,-1670.6347809521,-1680.0718888031,-1689.5548048111,-1555.655051864 -gdb_76778,CC1N(C)C(=N)C11CO1,2.22072,1.63648,1.06185,3.9814,79.6,-0.2249,0.0212,0.2461,1173.4659,0.157561,-419.176886,-419.16738,-419.166435,-419.211469,34.089,-1795.443183507,-1806.364350143,-1817.032630652,-1667.2732152391 -gdb_76779,CC1N(C)C(=O)C11CC1,2.24008,1.60028,1.0691,3.6779,82.27,-0.2369,0.0369,0.2737,1190.9189,0.169977,-403.165981,-403.156452,-403.155508,-403.200353,34.583,-1937.204369206,-1949.000283388,-1960.262187411,-1802.524622572 -gdb_76780,CC1N(C)C(=O)C11CN1,2.2583,1.60506,1.06797,5.0492,78.58,-0.236,0.026,0.262,1170.7685,0.158668,-419.201695,-419.192355,-419.19141,-419.235884,33.688,-1811.011054288,-1822.0363874181,-1832.704667927,-1682.593847474 -gdb_76781,CC1N(C)C(=O)C11CO1,2.26728,1.61475,1.06708,4.3063,74.76,-0.2448,0.0137,0.2584,1154.0332,0.146001,-439.083833,-439.074613,-439.073669,-439.117913,32.925,-1749.3225270251,-1759.534608491,-1769.610520504,-1627.574485863 -gdb_76782,CC1N(C)C2(CC2)C1=O,2.12894,1.74981,1.13141,2.6561,80.82,-0.2105,-0.0198,0.1907,1144.012,0.16886,-403.127744,-403.118382,-403.117438,-403.161716,34.965,-1913.210307573,-1925.1110157581,-1936.372919781,-1778.2795573391 -gdb_76783,OC1C(O)C2(CC2)C1=O,2.40875,1.57693,1.13258,1.2177,70.04,-0.2485,-0.039,0.2095,1088.6194,0.134116,-458.945422,-458.936528,-458.935583,-458.979567,32.667,-1674.7393173211,-1684.2674139771,-1693.749702476,-1559.769628377 -gdb_76784,OC1C(O)C2(CN2)C1=O,2.4253,1.60041,1.13877,2.3004,66.55,-0.247,-0.0506,0.1965,1064.3195,0.122764,-474.980998,-474.972282,-474.971338,-475.01527,31.707,-1548.4594061611,-1557.210019166,-1566.099939169,-1439.946784827 -gdb_76785,OC1C(O)C2(CO2)C1=O,2.55969,1.53677,1.16397,3.0253,62.76,-0.2575,-0.0561,0.2014,1043.7438,0.110161,-494.857827,-494.849343,-494.848399,-494.891086,30.88,-1483.4394336171,-1491.447075966,-1499.743999964,-1381.0287097991 -gdb_76786,CC1C(C)C2(CC2)C1C,1.85048,1.75514,1.12306,0.2275,92.28,-0.2556,0.0776,0.3332,1247.2895,0.227844,-352.343387,-352.333312,-352.332368,-352.377656,39.309,-2333.1230151391,-2349.0203281451,-2363.247212193,-2165.5153612391 -gdb_76787,CC1C(C)C2(CC2)C1O,1.90376,1.76101,1.14064,1.5202,85.03,-0.2478,0.0659,0.3136,1194.2392,0.204657,-388.271519,-388.261742,-388.260797,-388.305561,37.928,-2151.6919654781,-2165.9985431691,-2179.038807698,-1997.0568051351 -gdb_76788,CC1C(C)C2(CN2)C1O,1.94248,1.82615,1.18014,2.8918,81.43,-0.2421,0.0604,0.3024,1149.9058,0.194082,-404.316311,-404.306942,-404.305998,-404.349938,36.383,-2031.1951772621,-2044.8685983721,-2057.316494405,-1882.6769746511 -gdb_76789,CC1C(C)C2(CO2)C1C,1.88513,1.83734,1.16147,1.6203,85.15,-0.2534,0.0705,0.3239,1188.2306,0.203988,-388.27023,-388.260306,-388.259362,-388.304535,37.637,-2150.8831063771,-2165.0974402451,-2178.138332283,-1996.4129809011 -gdb_76790,CC1C(C)C2(CO2)C1O,1.94279,1.87786,1.20258,2.0282,77.88,-0.2535,0.0633,0.3168,1122.9586,0.18094,-424.198428,-424.18897,-424.188026,-424.232205,35.99,-1969.49347231,-1982.2224923751,-1994.077392403,-1827.8069601821 -gdb_76791,CC1C(O)C(C)C11CC1,1.92618,1.76321,1.1424,1.3263,85.6,-0.2461,0.0656,0.3117,1194.4237,0.204393,-388.270284,-388.260443,-388.259499,-388.304451,37.994,-2150.9169918631,-2165.183408978,-2178.224301016,-1996.360270145 -gdb_76792,CC1C(O)C(C)C11CN1,1.91966,1.78849,1.14375,1.1419,81.99,-0.2349,0.0621,0.2971,1173.1387,0.193364,-404.313422,-404.303748,-404.302803,-404.347403,37.013,-2029.3823037611,-2042.864334626,-2055.31160315,-1881.086239336 -gdb_76793,CC1C(O)C(C)C11CO1,1.92428,1.79349,1.14024,2.0871,78.25,-0.251,0.0578,0.3088,1158.8033,0.180471,-424.197514,-424.187893,-424.186949,-424.231555,36.349,-1968.9199290841,-1981.546665182,-1993.40156521,-1827.399079332 -gdb_76794,CC1C(O)C(O)C11CC1,1.99909,1.7687,1.16752,1.0736,78.37,-0.2442,0.0554,0.2996,1138.1617,0.181463,-424.199664,-424.190205,-424.189261,-424.2336,36.238,-1970.269073434,-1982.99746599,-1994.852366018,-1828.682335237 -gdb_76795,CC1C(O)C(O)C11CN1,1.99983,1.7828,1.16613,2.3332,74.72,-0.2339,0.0503,0.2842,1118.3206,0.170086,-440.240713,-440.231325,-440.230381,-440.274726,35.431,-1847.4235190311,-1859.307284473,-1870.569188496,-1712.262472994 -gdb_76796,CC1C(O)C(O)C11CO1,1.99322,1.79566,1.16267,2.5492,70.95,-0.2422,0.0429,0.2851,1104.0999,0.157298,-460.124189,-460.114901,-460.113957,-460.15808,34.733,-1786.5745988101,-1797.632562408,-1808.3014704261,-1658.074560808 -gdb_76797,CC1C(O)C2(CC2)C1O,1.96427,1.76072,1.15616,1.0352,77.9,-0.2541,0.0504,0.3045,1143.3078,0.181306,-424.198368,-424.188818,-424.187873,-424.232285,36.629,-1969.4558217701,-1982.1271110071,-1993.981383526,-1827.857160902 -gdb_76798,CC1C(O)C2(CN2)C1O,2.58774,1.38676,1.25571,2.4306,75.59,-0.2452,0.0506,0.2958,1119.7621,0.17041,-440.237382,-440.228227,-440.227283,-440.270787,35.153,-1845.3332865521,-1857.363261591,-1868.625165614,-1709.790715043 -gdb_76799,CC1C(O)C2(CO2)C1O,1.98988,1.92184,1.23773,1.409,70.64,-0.254,0.0471,0.3011,1062.3744,0.157795,-460.124711,-460.115658,-460.114714,-460.158091,34.458,-1786.9021585081,-1798.107586721,-1808.776494739,-1658.0814634071 -gdb_76800,CC1N(C)C(C)C11CO1,2.3064,1.47014,1.16067,2.3703,82.22,-0.2012,0.0666,0.2679,1189.8617,0.191946,-404.302941,-404.29314,-404.292195,-404.337017,36.936,-2022.805381932,-2036.2077191541,-2048.654987678,-1874.568930862 -gdb_76801,OC1C(O)C2(CC2)C1O,2.21915,1.66847,1.19256,2.0563,70.98,-0.2482,0.0459,0.2942,1085.5301,0.158778,-460.127823,-460.119101,-460.118157,-460.161554,33.902,-1788.8549665161,-1800.268100208,-1810.937008226,-1660.2545270741 -gdb_76802,OC1C(O)C2(CN2)C1O,2.19782,1.82418,1.25769,1.7897,67.17,-0.261,0.0463,0.3073,1026.2533,0.148586,-476.176788,-476.168755,-476.167811,-476.209266,31.783,-1670.9767733571,-1681.933080497,-1692.00899251,-1547.967439105 -gdb_76803,OC1C(O)C2(CO2)C1O,2.02392,1.96214,1.25305,3.9857,64.34,-0.2462,0.0317,0.2778,1018.314,0.134312,-496.045198,-496.036591,-496.035647,-496.078269,32.734,-1600.6738025421,-1610.381366772,-1619.86428278,-1484.7741452601 -gdb_76804,CC1C(C)C23CC(C2)C13,2.62701,1.53635,1.27464,0.4406,91.26,-0.2258,0.0789,0.3046,1131.5703,0.206325,-351.041396,-351.032964,-351.03202,-351.073749,34.395,-2143.9635646341,-2159.1147694391,-2172.155661477,-1988.5245652621 -gdb_76805,CC1C(C)C23CC(C2)N13,2.63802,1.59956,1.31991,1.2574,87.93,-0.2021,0.0793,0.2813,1092.7153,0.193866,-367.080711,-367.072312,-367.071368,-367.113021,34.098,-2020.0299096251,-2034.3126419741,-2046.760538007,-1870.9413013331 -gdb_76806,CC1C(C)C23CC(O2)C13,2.67117,1.65449,1.35498,1.677,83.79,-0.2255,0.0717,0.2972,1058.5184,0.181587,-386.969255,-386.961001,-386.960057,-387.001383,33.341,-1962.361205016,-1975.8463734261,-1987.701273454,-1819.895954219 -gdb_76807,CC1C(C)C23CN(C2)C13,2.69427,1.5279,1.2678,2.1663,87.45,-0.2028,0.0589,0.2616,1114.9304,0.194444,-367.058636,-367.050216,-367.049272,-367.091061,33.865,-2006.17764845,-2020.4472031101,-2032.895099143,-1857.1612036931 -gdb_76808,CC1C(O)C23CC(C2)C13,2.71701,1.55854,1.30442,1.4587,84.24,-0.2285,0.0659,0.2944,1075.203,0.182911,-386.967194,-386.958978,-386.958034,-386.999516,33.064,-1961.0679089671,-1974.576922719,-1986.431822747,-1818.724394916 -gdb_76809,CC1C(O)C23CC(C2)N13,2.73183,1.62418,1.35477,1.206,80.92,-0.2051,0.0636,0.2687,1035.2704,0.170501,-403.005808,-402.997656,-402.996712,-403.038005,32.734,-1836.6943701491,-1849.354364224,-1860.616268247,-1700.64979144 -gdb_76810,CC1C(O)C23CC(O2)C13,2.76346,1.67457,1.38524,2.1676,76.26,-0.2369,0.0588,0.2957,1003.5138,0.158603,-422.897815,-422.889999,-422.889055,-422.929622,31.65,-1781.1987292071,-1793.181013562,-1803.84992158,-1651.646986121 -gdb_76811,CC1C(O)C23CN(C2)C13,2.78596,1.55101,1.29754,2.8512,80.52,-0.2058,0.0519,0.2577,1058.243,0.171015,-402.984121,-402.975951,-402.975006,-403.016431,32.528,-1823.0855824661,-1835.734281379,-1846.995557893,-1687.111912274 -gdb_76812,CC1C(O)C2C3CC12C3,2.72276,1.58078,1.32405,1.6132,84.2,-0.2256,0.0619,0.2875,1066.2065,0.182748,-386.969701,-386.961558,-386.960613,-387.001749,33.084,-1962.64107403,-1976.1958959391,-1988.050168458,-1820.125622513 -gdb_76813,CC1C(O)C2C3CC12O3,2.74797,1.59752,1.33386,2.9819,76.31,-0.2212,0.0489,0.2701,1025.6472,0.157604,-422.872094,-422.863916,-422.862972,-422.904225,32.556,-1765.0585702181,-1776.8136963151,-1787.482604333,-1635.710140048 -gdb_76814,CC1C(O)C2N3CC12C3,2.80118,1.56874,1.31551,3.3056,80.44,-0.2038,0.0454,0.2492,1050.5959,0.170734,-402.985694,-402.97753,-402.976585,-403.017852,32.628,-1824.0726541231,-1836.72511809,-1847.986394604,-1688.003602563 -gdb_76815,CC1C2N3CC2(C3)N1C,2.82992,1.56527,1.3103,1.7214,84.34,-0.2029,0.0465,0.2495,1073.3904,0.182441,-383.089828,-383.081559,-383.080614,-383.122018,33.212,-1877.146737834,-1890.6218661001,-1902.476138619,-1734.3602024291 -gdb_76816,CC1N(C)C2C3CC12O3,2.73967,1.56171,1.22177,1.957,81.37,-0.2179,0.0491,0.267,1095.4031,0.168933,-402.980847,-402.972532,-402.971588,-403.013142,32.989,-1821.031118,-1833.5888281081,-1844.850732131,-1685.0480351731 -gdb_76817,OC1C(O)C23CC(C2)C13,2.88792,1.56642,1.34375,2.4312,76.59,-0.23,0.0507,0.2807,1014.6577,0.15966,-422.898839,-422.891054,-422.89011,-422.930629,31.571,-1781.8412984231,-1793.843035557,-1804.511943575,-1652.278887684 -gdb_76818,OC1C(O)C23CC(O2)C13,2.94632,1.68278,1.42972,2.951,68.92,-0.2464,0.047,0.2933,944.3914,0.135684,-458.827902,-458.820744,-458.8198,-458.859073,29.495,-1600.9944596411,-1611.611911921,-1621.094827929,-1484.158558931 -gdb_76819,OC1C(O)C23CN(C2)C13,2.97965,1.5512,1.33164,1.472,72.93,-0.2071,0.0337,0.2408,999.9588,0.147724,-438.914516,-438.906775,-438.905831,-438.946311,31.042,-1643.0745856721,-1654.214752949,-1664.290664962,-1519.892686445 -gdb_76820,CC1C(C)C2=CCCC12,2.58769,1.46351,1.14933,0.4904,91.96,-0.219,0.0281,0.2471,1195.6158,0.206782,-351.150625,-351.141782,-351.140838,-351.183702,34.944,-2212.505745195,-2227.3990438011,-2240.439935839,-2057.521062339 -gdb_76821,CC1C(C)C2=CCOC12,2.6902,1.5181,1.22537,1.5094,84.53,-0.2245,0.012,0.2365,1117.6249,0.182759,-387.068642,-387.060019,-387.059075,-387.101527,33.35,-2024.7274419991,-2037.9810595881,-2049.835959616,-1882.737215515 -gdb_76822,CC1C(O)C2=CCCC12,2.64413,1.47854,1.17214,1.4907,84.46,-0.2277,0.0162,0.2438,1137.3569,0.18371,-387.077143,-387.068706,-387.067761,-387.10985,33.424,-2030.061896008,-2043.432230271,-2055.28650279,-1887.959972922 -gdb_76823,CC1C(O)C2=CCOC12,2.73557,1.53995,1.24641,0.7741,77.15,-0.2341,-0.0003,0.2338,1061.2973,0.159392,-422.994389,-422.986071,-422.985127,-423.027084,31.97,-1841.7997833731,-1853.46705821,-1864.135966228,-1712.805268279 -gdb_76824,CC1C(O)C2=NCCN12,2.73069,1.58624,1.20555,2.6185,76.06,-0.2237,0.0159,0.2396,1074.262,0.160712,-419.190456,-419.18208,-419.181136,-419.223313,31.721,-1803.958480637,-1815.588732443,-1826.257640461,-1674.705431835 -gdb_76825,CC1C(O)C2CCC=C12,2.70199,1.48031,1.1832,1.0866,84.96,-0.2299,0.0184,0.2483,1138.0008,0.183511,-387.076778,-387.068298,-387.067354,-387.109569,33.433,-2029.832855223,-2043.1762065991,-2055.031106627,-1887.783642893 -gdb_76826,CC1C(O)C2OCC=C12,2.80585,1.56974,1.27177,1.6367,77.41,-0.2377,0.0016,0.2393,1053.6944,0.159488,-422.995235,-422.987041,-422.986096,-423.027702,31.761,-1842.330655987,-1854.07574194,-1864.744022449,-1713.193068841 -gdb_76827,OC1C(O)C2=CCCC12,2.75536,1.52467,1.21407,0.3142,77.65,-0.2306,0.0091,0.2397,1074.6058,0.160184,-423.003574,-422.995322,-422.994377,-423.036379,31.917,-1847.5634535381,-1859.272143969,-1869.940424478,-1718.637964434 -gdb_76828,OC1C(O)C2=CCOC12,2.90949,1.5924,1.31101,1.8087,69.83,-0.246,-0.0091,0.2369,990.6911,0.136698,-458.922023,-458.914454,-458.91351,-458.953875,29.767,-1660.0562342301,-1670.415780311,-1679.898696319,-1543.647667149 -gdb_76829,CC1C(C)C2C1CC2=O,2.3603,1.54448,1.24557,2.927,81.73,-0.2346,-0.0179,0.2166,1118.8304,0.181854,-387.090079,-387.081207,-387.080263,-387.123869,34.197,-2038.1793524321,-2051.2767202801,-2063.131620308,-1896.7570215931 -gdb_76830,CC1C(C)C2C1NC2=O,2.35112,1.6069,1.30537,3.6945,78.31,-0.241,0.0295,0.2705,1076.3107,0.171384,-403.163599,-403.154928,-403.153984,-403.196763,33.305,-1935.709642768,-1948.0439596721,-1959.305863695,-1800.2718652621 -gdb_76831,CC1C(C)C2C1OC2=N,2.40282,1.60282,1.30688,2.704,79.36,-0.2572,0.0261,0.2833,1078.6819,0.171156,-403.141255,-403.132658,-403.131714,-403.174406,32.974,-1921.6885816721,-1934.0693342421,-1945.331238265,-1786.242646549 -gdb_76832,CC1C(C)C2C1OC2=O,2.41624,1.61193,1.31658,4.1082,74.23,-0.269,0.0087,0.2777,1055.7114,0.15922,-423.046036,-423.037617,-423.036673,-423.079053,31.915,-1874.2087406961,-1885.8126371241,-1896.481545142,-1745.4162835001 -gdb_76833,CC1C(C)N2C1CC2=O,2.2292,1.74284,1.34238,3.6712,78.34,-0.2332,0.0021,0.2353,1057.195,0.171035,-403.147331,-403.138779,-403.137835,-403.180347,32.955,-1925.501326356,-1937.9103168311,-1949.172220854,-1789.970677518 -gdb_76834,CC1C(C)N2CC(=O)C12,2.34689,1.60641,1.27708,2.3795,78.19,-0.2248,-0.0274,0.1974,1085.3237,0.170202,-403.123048,-403.114367,-403.113423,-403.156517,33.273,-1910.263525309,-1922.5915671231,-1933.853471146,-1775.017138048 -gdb_76835,CC1C(O)C2C1CC2=O,2.66297,1.48777,1.25373,4.1467,75.29,-0.2335,-0.0132,0.2203,1074.8018,0.157989,-423.015806,-423.007084,-423.00614,-423.049602,33.051,-1855.2391436261,-1866.6529048271,-1877.321812845,-1726.935515941 -gdb_76836,CC1C(O)C2C1NC2=O,2.48615,1.60908,1.33264,4.8404,71.81,-0.24,0.0305,0.2705,1026.9074,0.14753,-439.087454,-439.078937,-439.077993,-439.12057,32.195,-1751.5947371141,-1762.247957407,-1772.32386942,-1629.241777276 -gdb_76837,CC1C(O)C2C1OC2=N,2.38894,1.70018,1.38846,2.5201,72.08,-0.2629,0.0101,0.273,1006.5445,0.147783,-439.068665,-439.060374,-439.05943,-439.101609,31.494,-1739.8044705131,-1750.5995078401,-1760.675419853,-1617.343579127 -gdb_76838,CC1C(O)C2C1OC2=O,2.58893,1.61603,1.35874,4.1886,67.58,-0.2684,0.0065,0.2749,999.613,0.13543,-458.971396,-458.963154,-458.96221,-459.00432,30.729,-1691.0382360871,-1700.975468611,-1710.4583846191,-1575.3023586541 -gdb_76839,CC1C(O)C2CC(=O)C12,2.49912,1.52635,1.24886,1.5384,74.55,-0.2421,-0.0244,0.2177,1070.0996,0.158125,-423.017021,-423.008292,-423.007348,-423.050698,33.089,-1856.0015670611,-1867.410935699,-1878.079843717,-1727.623265805 -gdb_76840,CC1C(O)C2CC(=O)N12,2.28824,1.80986,1.38958,4.1011,71.76,-0.2334,0.0032,0.2367,996.3298,0.147242,-439.074013,-439.06567,-439.064726,-439.106898,31.735,-1743.1603886451,-1753.9227955041,-1763.998707517,-1620.662474228 -gdb_76841,CC1C(O)C2N1CC2=O,2.62294,1.5595,1.28943,3.7423,71.94,-0.2266,-0.0241,0.2025,1038.6284,0.146367,-439.048101,-439.039617,-439.038672,-439.081378,32.105,-1726.900375437,-1737.574303527,-1747.649588031,-1604.648444548 -gdb_76842,CC1C(O)C2NC(=O)C12,2.37056,1.68337,1.36092,4.1923,71.29,-0.2403,0.0267,0.2669,1011.717,0.147799,-439.089122,-439.080651,-439.079706,-439.12223,31.992,-1752.641422126,-1763.323507833,-1773.398792337,-1630.283442216 -gdb_76843,CC1C(O)C2OC(=N)C12,2.44903,1.65075,1.34582,1.6773,72.16,-0.2624,0.0154,0.2778,1018.6469,0.147944,-439.068063,-439.059908,-439.058964,-439.100784,31.374,-1739.4267100951,-1750.307088646,-1760.383000659,-1616.825884202 -gdb_76844,CC1C(O)C2OC(=O)C12,2.46338,1.66044,1.35596,3.2162,67.09,-0.2707,-0.0029,0.2678,995.9193,0.135946,-458.972563,-458.964562,-458.963617,-459.005197,30.359,-1691.7705390901,-1701.8590012831,-1711.3412897821,-1575.852684047 -gdb_76845,CC1C2CC(=O)C2N1C,2.24508,1.70448,1.34539,2.5286,79.46,-0.1985,-0.0223,0.1762,1059.6481,0.169913,-403.124206,-403.115397,-403.114453,-403.157619,33.43,-1910.9901807311,-1923.237901393,-1934.499805416,-1775.7086529661 -gdb_76846,CC1C2NC(=O)C2N1C,2.34868,1.68788,1.36054,3.3945,75.66,-0.2058,0.0204,0.2262,1034.4611,0.159432,-419.196774,-419.188174,-419.18723,-419.22986,32.48,-1807.923082499,-1819.412772289,-1830.081680307,-1678.813733258 -gdb_76847,CC1C2OC(=N)C2N1C,2.50265,1.53146,1.15675,3.0664,77.89,-0.222,0.0215,0.2434,1128.9939,0.158771,-419.173505,-419.164924,-419.16398,-419.206629,32.356,-1793.321575578,-1804.823188039,-1815.492096057,-1664.236071679 -gdb_76848,CC1C2OC(=O)C2N1C,2.50073,1.53751,1.16681,4.5457,72.56,-0.2275,0.004,0.2315,1105.2406,0.146817,-439.077549,-439.069126,-439.068182,-439.110596,31.32,-1745.379260469,-1756.091466608,-1766.167378621,-1622.98300251 -gdb_76849,OC1C(O)C2C1CC2=O,2.61231,1.56774,1.30712,3.1385,68,-0.2397,-0.0204,0.2193,1007.5865,0.135139,-458.944774,-458.936619,-458.935675,-458.977896,31.136,-1674.3326914891,-1684.3245172961,-1693.807433304,-1558.721060838 -gdb_76850,OC1C(O)C2C1NC2=O,2.52665,1.67807,1.39378,3.7968,64.37,-0.2424,0.0203,0.2626,959.4525,0.124687,-475.014921,-475.006966,-475.006022,-475.047571,30.247,-1569.7463939681,-1578.974541322,-1587.864461325,-1460.215953036 -gdb_76851,OC1C(O)C2C1OC2=N,2.59379,1.70291,1.4217,2.0727,64.77,-0.2593,0.0046,0.2639,947.5948,0.124674,-474.993001,-474.985299,-474.984355,-475.025401,29.607,-1555.9913966881,-1565.378303819,-1574.268223822,-1446.304078506 -gdb_76852,OC1C(O)C2C1OC2=O,2.68484,1.62515,1.37482,5.4232,60.6,-0.2692,0.005,0.2742,951.4615,0.112302,-494.893124,-494.885377,-494.884433,-494.925748,28.971,-1505.5886187901,-1514.058735272,-1522.35565927,-1402.7794267571 -gdb_76853,CC1C(C)C2C3CC3C12,2.25733,1.66797,1.42051,0.2426,87.88,-0.2273,0.0741,0.3013,1090.604,0.20659,-351.099003,-351.09029,-351.089346,-351.131836,34.705,-2180.112475597,-2195.0873503731,-2208.128242411,-2024.9746805451 -gdb_76854,CC1C(C)C2C3OC3C12,2.31382,1.79591,1.52852,1.6672,80.6,-0.2478,0.0724,0.3202,1012.6626,0.182523,-387.030081,-387.02187,-387.020926,-387.062225,32.897,-2000.5300674501,-2014.0422187471,-2025.897118775,-1858.0748567971 -gdb_76855,CC1C(O)C2C1C1CN21,3.05829,1.44125,1.18341,2.6994,77.55,-0.2215,0.054,0.2755,1101.4831,0.171187,-403.069061,-403.060943,-403.059998,-403.101252,32.465,-1876.386196926,-1889.067526307,-1900.328802821,-1740.337853163 -gdb_76856,CC1C(O)C2C3CC3C12,2.34406,1.72219,1.49408,1.2801,80.91,-0.2267,0.0615,0.2882,1023.0576,0.183287,-387.027597,-387.019342,-387.018398,-387.059843,33.201,-1998.9713350941,-2012.455875995,-2024.310776023,-1856.580130359 -gdb_76857,CC1C(O)C2C3CC3N12,2.37786,1.79564,1.54336,1.5568,77.75,-0.2071,0.0568,0.2638,985.5222,0.171406,-403.065152,-403.057001,-403.056057,-403.097346,32.403,-1873.9332642451,-1886.5938858291,-1897.855789852,-1737.886803009 -gdb_76858,CC1C(O)C2C3CN3C12,2.36758,1.75785,1.50625,2.6024,77.27,-0.2167,0.0538,0.2705,997.8697,0.171577,-403.064049,-403.055856,-403.054912,-403.09634,32.417,-1873.2411218181,-1885.875388024,-1897.137292047,-1737.255528955 -gdb_76859,CC1C(O)C2C3NC3C12,2.38584,1.79383,1.56484,3.2557,77.24,-0.2279,0.0619,0.2898,977.9163,0.172545,-403.077545,-403.069848,-403.068904,-403.109247,31.514,-1881.7099832821,-1894.655493952,-1905.917397975,-1745.354787618 -gdb_76860,CC1C(O)C2C3OC3C12,2.39811,1.83992,1.59146,2.7718,73.2,-0.2452,0.0634,0.3086,952.0754,0.159664,-422.961206,-422.95355,-422.952606,-422.992892,30.98,-1820.9771522261,-1833.059838021,-1843.728746039,-1691.349480551 -gdb_76861,OC1C(O)C2C1C1CN21,3.23433,1.44169,1.20431,1.4479,70.13,-0.2259,0.0399,0.2658,1045.2421,0.148258,-438.995449,-438.98782,-438.986876,-439.027238,30.659,-1693.8607715691,-1705.071219854,-1715.147131867,-1570.6751072881 -gdb_76862,OC1C(O)C2C3CC3C12,2.45638,1.7525,1.57649,2.1126,72.98,-0.2337,0.0624,0.2961,954.4876,0.16045,-422.957155,-422.949547,-422.948602,-422.988731,31.25,-1818.4351132671,-1830.547919494,-1841.216200003,-1688.738415602 -gdb_76863,OC1C(O)C2C3NC3C12,2.39621,1.88057,1.63102,4.2598,69.73,-0.2308,0.0521,0.2829,916.3515,0.149511,-439.005862,-438.998657,-438.997713,-439.037081,29.906,-1700.3950227861,-1711.871534887,-1721.9474469,-1576.851678375 -gdb_76864,OC1C(O)C2C3OC3C12,2.41503,1.91929,1.6484,3.5124,65.77,-0.2434,0.0554,0.2989,894.5374,0.136318,-458.887611,-458.880312,-458.879368,-458.918997,29.596,-1638.4623945221,-1648.991368033,-1658.474284041,-1521.761408247 -gdb_76865,CC1C(C)C2C=CCC12,2.33198,1.65669,1.32993,0.1659,89.3,-0.2303,0.0265,0.2568,1109.6474,0.207546,-351.163946,-351.155444,-351.1545,-351.196627,34.251,-2220.8647925841,-2235.9720717591,-2249.012963797,-2065.631616164 -gdb_76866,CC1C(C)C2N=COC12,2.34999,1.81623,1.39908,1.5854,77.23,-0.2408,0.0186,0.2593,1021.0088,0.172281,-403.158862,-403.150605,-403.149661,-403.191967,31.651,-1932.737132635,-1945.331238265,-1956.593142288,-1797.262332098 -gdb_76867,CC1C(O)C2C=CCC12,2.34666,1.70969,1.36499,1.648,81.91,-0.2348,0.0133,0.2481,1051.7725,0.184231,-387.092219,-387.084027,-387.083083,-387.124766,32.848,-2039.5222216921,-2053.04629566,-2064.901195688,-1897.319897166 -gdb_76868,CC1C(O)C2C=CCN12,2.42293,1.76265,1.39116,1.667,78.67,-0.2106,0.007,0.2176,1018.0968,0.172319,-403.127957,-403.119889,-403.118945,-403.160436,32.057,-1913.34396699,-1926.056671821,-1937.318575844,-1777.476345819 -gdb_76869,CC1C(O)C2CC=CC12,2.48983,1.65617,1.3825,1.5102,82.61,-0.2394,0.0151,0.2546,1050.4073,0.184119,-387.093145,-387.08494,-387.083996,-387.125593,32.842,-2040.103295026,-2053.619211377,-2065.474111405,-1897.838847109 -gdb_76870,CC1C(O)C2N=COC12,2.4017,1.87585,1.45586,1.9517,70.11,-0.2491,0.0012,0.2503,958.5087,0.149146,-439.087112,-439.0793,-439.078356,-439.119557,30.025,-1751.380129036,-1762.475743174,-1772.551655187,-1628.606110659 -gdb_76871,CC1C(O)C2OC=NC12,2.38002,1.88428,1.44211,1.1745,70.12,-0.2546,0.0066,0.2611,964.2127,0.148834,-439.084682,-439.076743,-439.075799,-439.11753,30.275,-1749.8552821661,-1760.871202661,-1770.947114674,-1627.334149916 -gdb_76872,OC1C(O)C2C=CCC12,2.42979,1.77098,1.42272,2.203,74.89,-0.2492,0.0049,0.2541,987.5867,0.161283,-423.021684,-423.014056,-423.013112,-423.054072,30.723,-1858.9276415281,-1871.027897575,-1881.696805593,-1729.7404811711 -gdb_76873,OC1C(O)C2N=COC12,2.60066,1.84927,1.50002,2.9727,62.95,-0.245,0.0022,0.2472,905.2545,0.125654,-475.009615,-475.002246,-475.001301,-475.041717,28.505,-1566.416831214,-1576.012698842,-1584.901991336,-1456.54251535 -gdb_76874,CC1C2CC(C=C2)C1C,2.24258,1.8411,1.49756,0.203,88.15,-0.2314,0.0216,0.253,1046.0451,0.208621,-351.171491,-351.16347,-351.162526,-351.203279,33.573,-2225.599347989,-2241.0084589931,-2254.049351031,-2069.8058060321 -gdb_76875,CC1C2OC(C=C2)C1C,2.28969,1.87333,1.52526,1.6154,80.39,-0.2432,0.0105,0.2537,1003.5158,0.184339,-387.093,-387.085098,-387.084154,-387.124814,32.301,-2040.0123062211,-2053.718357799,-2065.573257827,-1897.350017598 -gdb_76876,CC1C2CC(C=C2)C1O,2.30883,1.86596,1.53803,1.4864,81,-0.2354,0.0083,0.2437,992.3023,0.185235,-387.099995,-387.092265,-387.091321,-387.131603,32.208,-2044.401731676,-2058.2157148021,-2070.07061483,-1901.6101761991 -gdb_76877,CC1C2OC(C=C2)C1O,2.38194,1.89631,1.5721,1.2044,73.63,-0.2409,0.0117,0.2525,949.1716,0.160573,-423.01834,-423.010553,-423.009609,-423.050164,31.204,-1856.8292514321,-1868.8297335481,-1879.498641566,-1727.288175999 -gdb_76878,OC1C2CC(C=C2)C1O,2.40654,1.90201,1.60009,1.6609,73.69,-0.2446,0.0039,0.2485,932.32,0.162188,-423.029045,-423.021793,-423.020849,-423.060291,30.289,-1863.5467352771,-1875.882934708,-1886.551842726,-1733.6429596421 -gdb_76879,OC1C2OC(C=C2)C1O,2.41933,1.93926,1.60444,0.6436,66.91,-0.2357,0.0135,0.2492,901.6137,0.136666,-458.937259,-458.929547,-458.928603,-458.969201,30.137,-1669.6169613541,-1679.8867736481,-1689.369689656,-1553.264870083 -gdb_76880,CC1C2CCC(C2)C1C,2.14467,1.73911,1.41801,0.1262,90.3,-0.2746,0.0731,0.3477,1113.4818,0.232662,-352.386431,-352.378008,-352.377064,-352.418848,34.983,-2360.1335125351,-2377.0674704091,-2391.294354457,-2191.3637119671 -gdb_76881,CC1C2CCC(O2)C1C,2.19863,1.76643,1.43993,1.4546,82.77,-0.2461,0.0723,0.3184,1070.6559,0.208471,-388.313132,-388.304767,-388.303823,-388.345827,33.707,-2177.8044974951,-2192.9971178941,-2206.038009932,-2022.3240825291 -gdb_76882,CC1C2CC(CO2)C1O,2.27765,1.82453,1.50257,1.0795,76.25,-0.2436,0.0636,0.3072,1003.8227,0.184839,-424.237251,-424.229223,-424.228279,-424.269389,32.385,-1993.8552542171,-2007.4816121521,-2019.33651218,-1851.1402548381 -gdb_76883,CC1C(O)C2COC1O2,2.35674,1.86589,1.54118,2.406,69.04,-0.2506,0.0575,0.3081,957.619,0.160928,-460.165978,-460.158124,-460.157179,-460.198081,30.834,-1812.7975724111,-1824.755383915,-1835.423664424,-1683.1755483171 -gdb_76884,CC1C2CCC(C2)C1O,2.20799,1.78197,1.4713,1.3044,83.38,-0.2546,0.0664,0.3209,1053.118,0.209123,-388.315202,-388.307027,-388.306083,-388.34738,33.753,-2179.1034411251,-2194.4152882341,-2207.456180272,-2023.2986040061 -gdb_76885,CC1C2CCC(O2)C1O,2.28103,1.79702,1.49247,1.1047,75.97,-0.2425,0.0631,0.3056,1011.4781,0.185172,-424.240417,-424.232371,-424.231427,-424.272673,32.367,-1995.8419477111,-2009.4570104841,-2021.311910512,-1853.2009943941 -gdb_76886,CC1C2COC(C2)C1C,2.22048,1.79893,1.4645,1.6064,83.5,-0.2352,0.0751,0.3103,1057.9524,0.208534,-388.309695,-388.301519,-388.300575,-388.34186,33.474,-2175.647749062,-2190.958968662,-2203.9998607,-2019.834754326 -gdb_76887,CC1C2COC(C2)C1O,2.29117,1.83998,1.51844,2.3326,76.32,-0.2441,0.0729,0.317,998.4134,0.185477,-424.240125,-424.232403,-424.231459,-424.271941,31.718,-1995.658715083,-2009.477090772,-2021.3319908,-1852.7416578061 -gdb_76888,CC1C2COC(O2)C1C,2.27614,1.83343,1.49028,1.8253,75.84,-0.2495,0.0756,0.3251,1014.6871,0.184723,-424.239876,-424.231905,-424.230961,-424.271978,31.927,-1995.5024653421,-2009.16459129,-2021.019491318,-1852.764875639 -gdb_76889,CC1C2COC(O2)C1O,2.3498,1.8733,1.54494,1.8092,68.73,-0.2525,0.0728,0.3253,955.9917,0.161563,-460.169057,-460.161524,-460.16058,-460.20084,30.222,-1814.7296726221,-1826.888914515,-1837.557822533,-1684.9068456481 -gdb_76890,OC1C2CCC(C2)C1O,2.28618,1.81073,1.5237,1.8376,76.07,-0.2486,0.055,0.3036,994.0603,0.186202,-424.245371,-424.23764,-424.236696,-424.277231,31.913,-1998.950627297,-2012.7633554051,-2024.618255433,-1856.061180416 -gdb_76891,OC1C2CCC(O2)C1O,2.35078,1.83635,1.55056,2.028,68.73,-0.2434,0.0467,0.2901,951.7488,0.162244,-460.170121,-460.162596,-460.161652,-460.201923,30.466,-1815.3973421981,-1827.561604163,-1838.230512181,-1685.5864378951 -gdb_76892,OC1C2COC(C2)C1O,2.38108,1.85489,1.55917,2.4793,69.4,-0.2402,0.0506,0.2908,946.1673,0.161919,-460.16321,-460.155735,-460.15479,-460.19488,30.388,-1811.0606274991,-1823.256264914,-1833.924545423,-1681.1668920081 -gdb_76893,OC1C2COC(O2)C1O,2.44588,1.921,1.61896,0.6517,61.48,-0.2635,0.065,0.3285,891.7449,0.138819,-496.099128,-496.092291,-496.091347,-496.130194,28.021,-1634.5153629121,-1645.333618072,-1654.81653408,-1517.357550085 -gdb_76894,CC1C(C)C2CCCC12,2.10016,1.67749,1.31659,0.1387,90.57,-0.2684,0.0689,0.3373,1155.3466,0.231521,-352.369296,-352.360472,-352.359528,-352.402099,35.853,-2349.3811458201,-2366.0634725851,-2380.290356633,-2180.8535637261 -gdb_76895,CC1C(C)C2COCC12,2.18029,1.73896,1.37581,1.469,83.81,-0.2475,0.0706,0.318,1091.7524,0.20795,-388.291773,-388.283286,-388.282342,-388.324743,33.891,-2164.401532764,-2179.5175970651,-2192.558489103,-2009.0936827731 -gdb_76896,CC1C(C)C2OCCC12,2.15961,1.73644,1.34874,1.4575,83.63,-0.237,0.0665,0.3035,1101.6265,0.207386,-388.29351,-388.284747,-388.283803,-388.326574,34.371,-2165.4915158971,-2180.4343877141,-2193.475279752,-2010.2426517521 -gdb_76897,CC1C(C)C2OCOC12,2.22087,1.79699,1.38299,1.3171,76.59,-0.248,0.0638,0.3118,1048.815,0.183489,-424.219719,-424.211154,-424.210209,-424.252728,32.735,-1982.8537664291,-1996.1431520311,-2007.9974245501,-1840.685327389 -gdb_76898,CC1C(O)C2CCCC12,2.15123,1.70753,1.34977,1.5624,83.44,-0.248,0.0525,0.3005,1099.899,0.207767,-388.29739,-388.288671,-388.287727,-388.330315,34.743,-2167.9262508171,-2182.8967330301,-2195.937625068,-2012.590162921 -gdb_76899,CC1C(O)C2CCOC12,2.21745,1.77112,1.38861,0.4879,76.61,-0.245,0.0486,0.2935,1044.7984,0.183588,-424.220981,-424.212353,-424.211409,-424.254083,33.245,-1983.6456827871,-1996.895535322,-2008.75043535,-1841.535602084 -gdb_76900,CC1C(O)C2COCC12,2.34489,1.73038,1.43277,2.3164,76.81,-0.2481,0.0633,0.3114,1030.6475,0.184901,-424.222126,-424.214127,-424.213183,-424.254434,32.103,-1984.3641805921,-1998.0087362881,-2009.863636316,-1841.755857743 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-gdb_77009,CC1C(CC#N)C1(C)O,2.7308,0.98986,0.90756,4.5948,79.74,-0.258,0.0363,0.2943,1376.3383,0.168437,-403.153725,-403.143433,-403.142489,-403.189104,37.461,-1929.513618902,-1940.8307437171,-1952.09264774,-1795.4657738311 -gdb_77010,CC1N(CC#C)C1(C)C,2.74317,1.03298,0.94972,1.5913,89.2,-0.2188,0.0504,0.2692,1391.7147,0.190099,-367.153536,-367.14267,-367.141726,-367.189226,40.075,-2065.72825255,-2078.4629201961,-2090.910816229,-1918.760624678 -gdb_77011,CC1N(CC#N)C1(C)C,2.73258,1.03623,0.95051,4.7291,84.06,-0.2376,0.0303,0.2678,1364.1297,0.17984,-383.261804,-383.251302,-383.250358,-383.297512,37.971,-1985.063225618,-1997.1371262871,-2008.992026315,-1844.484266875 -gdb_77012,CN1C(CC#C)C1(C)C,2.91348,0.98642,0.92966,1.3868,89.08,-0.2161,0.0536,0.2697,1412.1315,0.190123,-367.153543,-367.142603,-367.141659,-367.189462,40.066,-2065.732645113,-2078.4208770931,-2090.868773126,-1918.908716802 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-gdb_77017,CC1C(C#N)N1CC#N,2.3809,1.25021,0.9809,5.6552,74.16,-0.2743,-0.007,0.2673,1219.2379,0.12331,-396.918984,-396.909894,-396.908949,-396.953632,31.928,-1622.021658722,-1630.53821087,-1639.427503364,-1513.8968379501 -gdb_77018,CC1C(CC#C)C1C#C,2.26419,1.18964,0.93241,1.1186,87.44,-0.2422,0.0454,0.2876,1328.8942,0.156001,-348.6773,-348.66731,-348.666366,-348.712446,36.967,-1916.175287598,-1926.7946224051,-1937.463530423,-1789.2308444071 -gdb_77019,CC1C(CC#C)C1C#N,2.31612,1.20025,0.94619,4.1667,82.03,-0.2675,0.0271,0.2947,1294.57,0.145885,-364.785215,-364.775627,-364.774682,-364.820141,34.733,-1835.2887499891,-1845.2711631611,-1855.346447665,-1714.5836287851 -gdb_77020,CC1C(CC#N)C1C#C,2.27115,1.19776,0.93909,4.3263,82.36,-0.2558,0.033,0.2888,1296.3914,0.14583,-364.786048,-364.776449,-364.775505,-364.821062,34.782,-1835.811464986,-1845.7869755591,-1855.862887572,-1715.161564574 -gdb_77021,CC1C(CC#N)C1C#N,2.3355,1.19211,0.94542,5.9626,77.02,-0.3004,0.0138,0.3143,1270.4261,0.135637,-380.892238,-380.883029,-380.882084,-380.926992,32.633,-1753.8424743521,-1763.1735331821,-1772.655821681,-1639.406795567 -gdb_77022,CN1C(CC#C)C1C#C,2.93084,1.05804,0.96179,0.9701,84.66,-0.2279,0.0271,0.255,1291.0888,0.144045,-364.708075,-364.698254,-364.69731,-364.742936,36.051,-1786.882705729,-1796.7189093041,-1806.794821317,-1666.13679644 -gdb_77023,CN1C(CC#C)C1C#N,2.96264,1.06548,0.96752,2.7295,79.08,-0.2525,0.0066,0.2591,1261.6546,0.133771,-380.814183,-380.804717,-380.803773,-380.848922,33.943,-1704.862259357,-1714.032048374,-1723.514964382,-1590.4171679371 -gdb_77024,CN1C(CC#N)C1C#C,2.88694,1.07478,0.97631,3.809,79.46,-0.2421,0.0122,0.2543,1253.9401,0.133863,-380.815815,-380.806401,-380.805457,-380.85042,33.89,-1705.886354045,-1715.08877353,-1724.571689538,-1591.357176419 -gdb_77025,CN1C(CC#N)C1C#N,2.9212,1.08204,0.98159,2.5373,73.93,-0.2673,-0.0084,0.259,1225.2211,0.123448,-396.920441,-396.911337,-396.910393,-396.955062,31.884,-1622.935939335,-1631.443706357,-1640.33362636,-1514.79417582 -gdb_77026,NC1C(CC#N)C1C#N,2.40005,1.17967,0.94784,5.4368,73.74,-0.2589,0.0087,0.2676,1245.588,0.124671,-396.935095,-396.925986,-396.925042,-396.969814,32.258,-1632.131456221,-1640.6360856981,-1649.526005701,-1524.051188588 -gdb_77027,OC1C(CC#C)C1C#C,3.03924,1.00415,0.9144,1.6536,81.17,-0.2502,0.0298,0.28,1319.8107,0.132284,-384.601271,-384.591539,-384.590595,-384.636349,35.622,-1732.133172988,-1741.13667212,-1750.619588128,-1618.2609972851 -gdb_77028,OC1C(CC#C)C1C#N,2.34008,1.25016,0.9765,3.9324,74.83,-0.2656,0.0215,0.2872,1223.9306,0.12215,-400.707906,-400.698608,-400.697664,-400.742665,33.435,-1650.443423859,-1658.8300816441,-1667.720001647,-1542.7484467521 -gdb_77029,OC1C(CC#N)C1C#C,3.0166,1.0116,0.91803,5.0153,75.89,-0.266,0.0164,0.2824,1288.3806,0.121963,-400.710022,-400.700581,-400.699637,-400.745274,33.522,-1651.771232903,-1660.0681569011,-1668.958076904,-1544.3856177331 -gdb_77030,OC1C(CC#N)C1C#N,2.35828,1.24357,0.97716,6.0234,69.95,-0.2934,0.009,0.3023,1199.3535,0.111898,-416.815019,-416.806111,-416.805167,-416.849552,31.332,-1569.053624032,-1576.795830074,-1585.092754072,-1467.5942038581 -gdb_77031,CC1C(C=O)N1CC#C,2.52647,1.25134,1.05354,1.8676,79.95,-0.2365,-0.0386,0.1978,1211.7947,0.144396,-401.88618,-401.8766,-401.875656,-401.92086,34.737,-1761.9693434111,-1771.956149146,-1782.032061159,-1640.8538313211 -gdb_77032,CC1C(C=O)N1CC#N,2.53586,1.23965,1.04653,4.9962,74.84,-0.2555,-0.053,0.2025,1193.2975,0.134233,-417.993482,-417.984315,-417.983371,-418.027944,32.59,-1680.698142785,-1690.054929484,-1699.537845492,-1565.8232077 -gdb_77033,CC1C(CC#C)C1C=O,1.95177,1.27103,0.88747,3.5141,82.62,-0.2434,-0.0183,0.2251,1352.2342,0.156408,-385.853219,-385.84337,-385.842425,-385.888581,35.674,-1889.8901906061,-1900.5973766731,-1911.265657182,-1762.8252656871 -gdb_77034,CC1C(CC#C)N1C=O,2.52493,1.15231,0.91656,3.4891,79.48,-0.2472,0.0066,0.2538,1306.3589,0.144894,-401.909608,-401.899904,-401.89896,-401.944656,34.596,-1776.6706242631,-1786.5796188821,-1796.655530895,-1655.7860354851 -gdb_77035,CC1C(CC#N)C1C=O,1.97253,1.23782,0.87517,5.8678,77.74,-0.2561,-0.0314,0.2247,1342.1007,0.146113,-401.960169,-401.950676,-401.949732,-401.995409,33.603,-1808.398106812,-1818.43950583,-1828.515417843,-1687.6339997621 -gdb_77036,CC1C(CC#N)N1C=O,2.53813,1.14728,0.91644,4.7305,74.51,-0.2611,-0.0071,0.2539,1281.7494,0.134554,-418.015784,-418.006434,-418.00549,-418.050754,32.544,-1694.692848503,-1703.9348010551,-1713.4177170631,-1580.1366879901 -gdb_77037,CN1C(CC#C)C1C=O,2.84972,1.10541,1.02703,1.502,80.07,-0.2353,-0.0422,0.193,1240.5126,0.144516,-401.886195,-401.876576,-401.875632,-401.920857,34.72,-1761.978756046,-1771.9410889301,-1782.017000943,-1640.851948794 -gdb_77038,CN1C(CC#N)C1C=O,2.823,1.12509,1.04366,4.1959,74.86,-0.2497,-0.0563,0.1934,1202.4989,0.134293,-417.993821,-417.984607,-417.983663,-418.028234,32.591,-1680.910868336,-1690.238162112,-1699.72107812,-1566.00518531 -gdb_77039,OC1C(CC#C)C1C=O,3.16635,0.91204,0.80497,2.4506,76.73,-0.2472,-0.0265,0.2207,1417.1545,0.132863,-421.777074,-421.767575,-421.766631,-421.812056,34.299,-1705.7752849521,-1714.9243661721,-1724.40728218,-1591.5868447131 -gdb_77040,OC1C(CC#N)C1C=O,3.18073,0.91359,0.80779,2.8292,71.4,-0.2599,-0.0395,0.2204,1384.9128,0.122597,-437.884689,-437.87556,-437.874616,-437.919533,32.192,-1624.700494643,-1633.1925739401,-1642.082493943,-1516.8028321291 -gdb_77041,CC1C(CC#C)CC1=O,3.01648,1.01242,0.84654,2.4626,81.73,-0.2404,-0.0201,0.2203,1383.9525,0.156415,-385.869519,-385.85993,-385.858986,-385.904438,35.186,-1900.1185873061,-1910.9889257131,-1921.657833731,-1772.7756759001 -gdb_77042,CC1C(CC#C)NC1=O,3.17667,1.01959,0.83042,3.2811,78.82,-0.2469,0.0325,0.2794,1372.9156,0.145853,-401.942563,-401.933072,-401.932127,-401.977463,34.443,-1797.3501833581,-1807.3928373941,-1817.468121898,-1676.3727232481 -gdb_77043,CC1C(CC#C)OC1=N,3.20447,1.03148,0.84163,2.4063,79.56,-0.2601,0.0245,0.2846,1368.8799,0.145804,-401.919158,-401.90985,-401.908906,-401.953772,33.966,-1782.663335213,-1792.8208233961,-1802.896735409,-1661.5064075291 -gdb_77044,CC1C(CC#C)OC1=O,3.21322,1.03162,0.84123,4.0041,74.46,-0.2706,0.0071,0.2777,1349.0165,0.133798,-421.823353,-421.814196,-421.813252,-421.857878,32.934,-1734.8157739631,-1744.1794632611,-1753.662379269,-1620.3405621111 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-gdb_77057,NC1C(CC#N)OC1=O,3.23202,1.03353,0.84823,5.4071,66.1,-0.269,-0.0173,0.2517,1294.2293,0.112577,-453.973299,-453.964504,-453.96356,-454.007868,30.583,-1531.699895789,-1539.512382839,-1547.809306837,-1430.007042267 -gdb_77058,OC1C(CC#C)CC1=O,3.05295,1.04484,0.89989,1.6847,74.31,-0.2551,-0.0337,0.2214,1297.1316,0.133017,-421.793116,-421.783838,-421.782894,-421.827673,33.796,-1715.8417843301,-1725.1295450391,-1734.612461047,-1601.3866527661 -gdb_77059,OC1C(CC#C)NC1=O,3.18878,1.06286,0.8752,2.18,71.41,-0.2542,0.0143,0.2685,1288.1865,0.122359,-437.865014,-437.855805,-437.854861,-437.899647,33.061,-1612.354255068,-1620.7961336451,-1629.686053648,-1504.3241881551 -gdb_77060,OC1C(CC#C)OC1=N,3.2816,1.05638,0.87192,0.8761,72.26,-0.2651,0.0072,0.2723,1298.0319,0.122112,-437.841687,-437.832552,-437.831608,-437.876292,32.748,-1597.7163526251,-1606.2046668681,-1615.094586871,-1489.66871546 -gdb_77061,OC1C(CC#C)OC1=O,3.27425,1.05769,0.86671,2.8711,67.31,-0.2699,-0.0094,0.2606,1282.1808,0.11003,-457.743614,-457.734621,-457.733677,-457.778131,31.75,-1548.4456009631,-1556.1344687401,-1564.4313927381,-1447.080307139 -gdb_77062,OC1C(CC#N)CC1=O,3.06672,1.04359,0.89846,2.8633,69.24,-0.2675,-0.047,0.2205,1270.4738,0.122712,-437.900845,-437.891927,-437.890983,-437.935298,31.719,-1634.838530047,-1643.463013743,-1652.352933746,-1526.6955115141 -gdb_77063,OC1C(CC#N)NC1=O,3.21847,1.059,0.87239,2.6116,66.52,-0.2665,0.002,0.2685,1263.2004,0.111993,-453.972336,-453.963477,-453.962533,-454.006837,31.035,-1531.095604622,-1538.867931096,-1547.164855094,-1429.3600804881 -gdb_77064,OC1C(CC#N)OC1=N,3.28626,1.0603,0.8757,3.4263,67.29,-0.289,-0.0057,0.2833,1266.6125,0.111833,-453.948606,-453.939858,-453.938914,-453.983018,30.655,-1516.204816052,-1524.0467960251,-1532.3437200231,-1414.4134436171 -gdb_77065,OC1C(CC#N)OC1=O,3.28973,1.05659,0.86729,5.1324,62.4,-0.2844,-0.0229,0.2615,1254.1993,0.099717,-473.849887,-473.841264,-473.84032,-473.88424,29.691,-1466.5286935761,-1473.56055943,-1481.264487423,-1371.4378622431 -gdb_77066,CC1(C)CC(C#C)C1O,2.60547,1.26621,1.17679,1.3201,84.31,-0.2474,0.0385,0.2859,1191.922,0.179756,-387.055455,-387.045494,-387.04455,-387.089498,38.287,-2016.4524808161,-2028.8664913631,-2040.721391391,-1875.1889097541 -gdb_77067,CC1(C)CC(C#N)C1O,3.04131,1.15986,1.02683,3.7217,79.91,-0.2761,0.0218,0.2979,1240.9145,0.169369,-403.161657,-403.151985,-403.151041,-403.195744,36.303,-1934.4910202901,-1946.1972006851,-1957.459104708,-1799.6324335911 -gdb_77068,CC1(C)NC(C#N)C1N,2.90487,1.17774,1.04356,4.046,79.82,-0.247,0.0185,0.2655,1235.6978,0.170665,-399.322204,-399.312491,-399.311546,-399.356485,36.542,-1874.360597874,-1886.0404228911,-1897.301699405,-1739.2635577551 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-gdb_77113,OC1C(OC11CC1)C#N,3.08142,1.20251,0.98585,3.7982,70.84,-0.2554,-0.0027,0.2527,1189.7464,0.122776,-437.851398,-437.842914,-437.841969,-437.884947,31.297,-1603.8100925241,-1612.7069151261,-1621.59620762,-1495.0998058551 -gdb_77114,CC1C(CC11CC1)C=O,3.17917,1.03927,0.87562,2.8833,84.6,-0.2429,-0.0215,0.2214,1373.6092,0.180881,-387.080551,-387.071225,-387.070281,-387.115173,34.85,-2032.2004466801,-2045.0129254421,-2056.86782547,-1891.3002033291 -gdb_77115,CC1C(CC11CO1)C=O,3.24176,1.04586,0.87589,2.0447,77.42,-0.2525,-0.0271,0.2254,1329.4291,0.157023,-423.00704,-422.998014,-422.997069,-423.04131,33.153,-1849.7383997321,-1860.9613981971,-1871.6296787061,-1721.7322113131 -gdb_77116,CC1C(OC11CC1)C=O,3.03306,1.13872,0.93929,2.8794,76.81,-0.238,-0.0332,0.2048,1283.0383,0.156361,-423.002341,-422.993128,-422.992184,-423.037208,33.57,-1846.7897349411,-1857.895389223,-1868.564297241,-1719.1581693951 -gdb_77117,CC1N(CC11CC1)C=O,3.05558,1.13839,0.92134,4.2698,82.18,-0.2389,0.0254,0.2643,1307.8054,0.170307,-403.148681,-403.139597,-403.138653,-403.182962,33.583,-1926.348463506,-1938.423619193,-1949.685523216,-1791.611613553 -gdb_77118,CC1N(CC11CN1)C=O,3.10511,1.1411,0.92116,4.7673,78.63,-0.2434,0.0205,0.2639,1284.3028,0.158973,-419.189441,-419.180494,-419.17955,-419.223666,32.718,-1803.321559002,-1814.5935031691,-1825.262411187,-1674.926942512 -gdb_77119,CC1N(CC11CO1)C=O,3.11175,1.14765,0.92082,3.9778,74.77,-0.2469,0.0163,0.2632,1265.7241,0.146174,-439.072175,-439.063321,-439.062376,-439.106345,32.006,-1742.0070271031,-1752.448776863,-1762.524061367,-1620.315461751 -gdb_77120,CN1C(CC11CC1)C=O,2.62297,1.34936,1.16675,1.6476,79.9,-0.2039,-0.0313,0.1726,1155.1428,0.168868,-403.109196,-403.100033,-403.099088,-403.143685,34.037,-1901.571270641,-1913.5968531171,-1924.858129631,-1766.96494256 -gdb_77121,OC1C(CC11CC1)C=O,3.10482,1.14027,0.96954,1.5003,77.35,-0.2447,-0.0242,0.2204,1255.3006,0.157416,-423.00637,-422.99728,-422.996336,-423.040818,33.537,-1849.3179687021,-1860.5008065911,-1871.169714609,-1721.423476885 -gdb_77122,OC1C(CC11CN1)C=O,3.12334,1.15112,0.97709,1.4766,73.75,-0.2461,-0.0281,0.218,1226.2383,0.146355,-439.048824,-439.039933,-439.038989,-439.083075,32.547,-1727.3540644441,-1737.772596371,-1747.848508384,-1605.7133273211 -gdb_77123,OC1C(CC11CO1)C=O,3.11331,1.15615,0.98122,2.4671,69.9,-0.256,-0.0312,0.2249,1207.4103,0.133389,-458.931171,-458.922285,-458.921341,-458.965604,31.94,-1665.7966865621,-1675.32980329,-1684.812719298,-1551.0077202101 -gdb_77124,OC1C(NC11CC1)C=O,2.66025,1.29949,1.01546,1.6522,74.05,-0.2258,-0.0319,0.1939,1192.5042,0.146396,-439.048563,-439.039833,-439.038889,-439.082515,32.547,-1727.190284595,-1737.7098454711,-1747.785757484,-1605.361922281 -gdb_77125,OC1C(OC11CC1)C=O,2.75288,1.28287,1.00584,3.615,70.93,-0.2392,-0.0295,0.2097,1187.6763,0.132881,-458.922311,-458.913447,-458.912503,-458.956544,32.166,-1660.2369568221,-1669.783878748,-1679.266794756,-1545.3224886701 -gdb_77126,CC(=O)C1CC(=O)C1O,2.68806,1.29158,1.12962,5.015,69.51,-0.24,-0.0362,0.2039,1142.6202,0.133306,-458.986492,-458.977457,-458.976513,-459.020903,32.787,-1700.5111119511,-1709.9507298381,-1719.4336458461,-1585.7083404011 -gdb_77127,CC(=O)C1NC(=N)C1O,2.72864,1.35845,1.11718,1.9995,70.29,-0.2475,-0.0252,0.2224,1125.3167,0.134256,-455.151327,-455.14201,-455.141065,-455.185829,33.405,-1643.071448127,-1652.333480967,-1661.815769466,-1527.9655897301 -gdb_77128,CC(=O)C1NC(=O)C1O,2.85399,1.29742,1.10376,3.7878,65.73,-0.2555,-0.0321,0.2234,1121.7267,0.121836,-475.054132,-475.044724,-475.04378,-475.089789,32.742,-1594.351649367,-1602.668026144,-1611.5579461471,-1486.708127998 -gdb_77129,CC(=O)C1OC(=N)C1O,2.95825,1.26414,1.10966,4.2037,67.57,-0.2605,-0.0535,0.207,1137.3438,0.122322,-475.028965,-475.020133,-475.019189,-475.063522,31.72,-1578.5591303641,-1587.236952325,-1596.126872328,-1470.225349095 -gdb_77130,CC(=O)C1OC(=O)C1O,2.90571,1.28244,1.10633,5.0094,62.52,-0.272,-0.0607,0.2113,1117.3745,0.11041,-494.932869,-494.924242,-494.923298,-494.967236,30.579,-1530.5289639951,-1538.446872557,-1546.7437965551,-1428.813520149 -gdb_77131,CC1C(CC1=O)C(C)=O,2.84742,1.11227,0.90304,3.5222,77.59,-0.2437,-0.0241,0.2196,1324.4835,0.155991,-423.064027,-423.054221,-423.053277,-423.099958,34.775,-1885.4982551151,-1896.23179656,-1906.900704578,-1758.5343591451 -gdb_77132,CC1C(CC1=O)C(N)=O,2.93753,1.08692,0.92926,4.7684,73.87,-0.24,-0.0144,0.2256,1288.8819,0.1458,-439.13648,-439.126783,-439.125838,-439.172062,34.433,-1782.3589933481,-1792.271753021,-1802.347037525,-1661.553470704 -gdb_77133,CC1C(NC1=[NH2+])C([O-])=O,2.71546,1.24318,0.93018,6.2049,70.29,-0.2399,0.0088,0.2487,1241.1759,0.135687,-455.178765,-455.169678,-455.168734,-455.213018,33.074,-1660.289040069,-1669.695399979,-1679.178315987,-1545.026931931 -gdb_77134,CC1C(NC1=O)C(C)=O,2.64892,1.22902,0.93447,4.5595,73.47,-0.2483,-0.0281,0.2202,1270.1505,0.145189,-439.132488,-439.122756,-439.121812,-439.168013,34.126,-1779.8539774201,-1789.744774278,-1799.820686291,-1659.012686763 -gdb_77135,CC1C(NC1=O)C(N)=O,2.70584,1.23891,0.94659,5.727,69.74,-0.2468,0.0125,0.2593,1232.2054,0.134821,-455.203795,-455.194094,-455.19315,-455.239904,33.879,-1675.9955903391,-1685.016659723,-1694.499575731,-1561.898138905 -gdb_77136,CC1C(OC1=N)C(C)=O,2.64636,1.25638,0.94868,0.5868,74.04,-0.2534,-0.0302,0.2233,1255.3602,0.145162,-439.109324,-439.099821,-439.098877,-439.144667,33.676,-1765.3183589441,-1775.352855363,-1785.428767376,-1644.362861649 -gdb_77137,CC1C(OC1=N)C(N)=O,2.72192,1.27582,0.94977,1.9155,70.34,-0.2527,0.0157,0.2685,1223.6986,0.135384,-455.184225,-455.1751,-455.174155,-455.218781,33.032,-1663.7152392091,-1673.097753777,-1682.580042276,-1548.643266298 -gdb_77138,CC1C(OC1=O)C(C)=O,2.65199,1.25697,0.94973,1.2907,69.06,-0.2618,-0.0351,0.2267,1234.982,0.133183,-459.013454,-459.004112,-459.003167,-459.04868,32.635,-1717.4300096091,-1726.676982233,-1736.159270732,-1603.1386578941 -gdb_77139,CC1C(OC1=O)C(N)=O,2.72083,1.28053,0.95261,0.9176,65.32,-0.2607,-0.0029,0.2578,1201.8355,0.123461,-475.088536,-475.079595,-475.078651,-475.12298,31.941,-1615.9404690031,-1624.549892483,-1633.439812486,-1507.535779217 -gdb_77140,CC1N(CC1=O)C(C)=O,2.91908,1.20233,0.91068,2.2723,74.62,-0.2492,-0.0394,0.2098,1273.4735,0.144805,-439.124764,-439.115089,-439.114145,-439.160002,33.83,-1775.0070979041,-1784.9336627751,-1795.009574788,-1653.985712164 -gdb_77141,CC1N(CC1=O)C(N)=O,2.94713,1.21665,0.93208,3.1065,70.58,-0.2513,-0.0345,0.2168,1230.9636,0.134808,-455.188352,-455.17922,-455.178276,-455.222564,33.092,-1666.3049688521,-1675.683090857,-1685.166006865,-1551.017132845 -gdb_77142,CN1C(CC1=[NH2+])C([O-])=O,2.72827,1.34506,1.0109,12.1153,72.91,-0.1813,-0.0365,0.1447,1167.9405,0.134828,-455.144466,-455.135219,-455.134275,-455.179081,33.319,-1638.7661088781,-1648.0720673481,-1657.554983356,-1523.731158998 -gdb_77143,CN1C(CC1=O)C(C)=O,2.90819,1.19217,0.98531,4.5611,74.6,-0.2413,-0.0287,0.2126,1244.4075,0.145296,-439.129761,-439.120026,-439.119082,-439.165336,33.623,-1778.142760377,-1788.031674708,-1798.107586721,-1657.33284517 -gdb_77144,CN1C(CC1=O)C(N)=O,2.97477,1.19737,1.02518,5.8552,71.09,-0.2414,0.0107,0.2521,1192.0101,0.135208,-455.201204,-455.191681,-455.190737,-455.236564,33.217,-1674.3697145201,-1683.502480506,-1692.985396514,-1559.802258845 -gdb_77145,NC(=O)C1CC(=O)C1O,2.74452,1.3114,1.15708,6.3046,66.04,-0.234,-0.0234,0.2106,1095.8671,0.123199,-475.059865,-475.051048,-475.050103,-475.093919,32.302,-1597.9491584641,-1606.63639306,-1615.525685554,-1489.299740168 -gdb_77146,NC(=O)C1NC(=N)C1O,2.61229,1.42955,1.10073,1.1619,66.5,-0.2469,0.0055,0.2525,1095.8212,0.125047,-471.222968,-471.214377,-471.213433,-471.256589,32.049,-1539.422649052,-1548.251073173,-1557.140993176,-1430.141329193 -gdb_77147,NC(=O)C1NC(=O)C1O,2.69867,1.38372,1.05721,2.667,61.85,-0.2542,-0.001,0.2532,1100.1266,0.112571,-491.125619,-491.116932,-491.115987,-491.159604,31.455,-1490.606213906,-1498.4858444191,-1506.7821409081,-1388.290871456 -gdb_77148,NC(=O)C1OC(=N)C1O,2.7283,1.38728,1.04712,2.7047,63.16,-0.2547,-0.003,0.2517,1109.3739,0.112278,-491.098355,-491.089745,-491.088801,-491.13268,31.166,-1473.4978085301,-1481.425757236,-1489.722681234,-1371.39581914 -gdb_77149,NC(=O)C1OC(=O)C1O,2.84472,1.36184,1.02989,5.5943,58.46,-0.2606,-0.0153,0.2454,1099.379,0.099971,-510.998808,-510.99021,-510.989266,-511.03311,30.355,-1423.3021086021,-1430.349034672,-1438.052962665,-1327.923250638 -gdb_77150,NC1C(NC1=O)C(N)=O,2.73228,1.24015,0.92748,4.316,66.27,-0.2317,0.0153,0.247,1216.9119,0.124543,-471.247575,-471.238282,-471.237338,-471.282392,33.221,-1554.863763015,-1563.251675818,-1572.141595821,-1446.33294392 -gdb_77151,[NH3+]C1C(NC1=O)C([O-])=O,2.78427,1.23258,0.92165,3.6559,62.54,-0.2448,-0.0025,0.2424,1198.8778,0.112639,-491.122658,-491.113856,-491.112912,-491.157075,31.3,-1488.7481597571,-1496.555626735,-1504.8525507331,-1386.703901195 -gdb_77152,NC1C(OC1=N)C(N)=O,2.91721,1.14354,0.98964,4.1238,67.91,-0.251,-0.0021,0.2488,1219.7968,0.124358,-471.221436,-471.212178,-471.211234,-471.256898,32.821,-1538.461305264,-1546.871180882,-1555.761100885,-1430.335229474 -gdb_77153,NC1C(OC1=O)C(N)=O,2.89293,1.14046,0.99887,4.4806,62.66,-0.2505,-0.0095,0.241,1198.1946,0.112422,-491.125299,-491.116262,-491.115318,-491.160846,31.744,-1490.4054110261,-1498.065413389,-1506.362337387,-1389.070237634 -gdb_77154,CC1C(CC1=O)C1CC1,3.23466,1.01252,0.81943,2.8934,83.67,-0.2338,-0.0136,0.2202,1429.5649,0.181169,-387.092083,-387.082766,-387.081822,-387.126715,34.768,-2039.4368804681,-2052.2550068111,-2064.109906839,-1898.542912207 -gdb_77155,CC1C(CC1=O)C1CO1,3.08875,1.09862,0.91166,3.4283,76.21,-0.2386,-0.0147,0.2239,1306.7806,0.157447,-423.015218,-423.006251,-423.005306,-423.049491,32.812,-1854.8701683341,-1866.1301898301,-1876.7984703391,-1726.865862442 -gdb_77156,CC1C(CC1=O)N1CC1,3.26983,1.07531,0.85849,3.2797,80.83,-0.2358,-0.015,0.2208,1358.1197,0.16927,-403.127405,-403.118288,-403.117344,-403.161764,33.78,-1912.9975820221,-1925.0520299121,-1936.313933935,-1778.3096777711 -gdb_77157,CC1C(NC1=O)C1CC1,3.22806,1.03048,0.84548,3.841,80.62,-0.2398,0.0392,0.279,1395.4715,0.170756,-403.164949,-403.155784,-403.15484,-403.199431,33.962,-1936.556779918,-1948.581107376,-1959.843011399,-1801.946059274 -gdb_77158,CC1C(NC1=O)C1CN1,2.99455,1.15402,0.95762,3.3009,76.37,-0.2468,0.0209,0.2678,1272.2646,0.159826,-419.204209,-419.195364,-419.19442,-419.238184,32.655,-1812.588611914,-1823.924561999,-1834.593470017,-1684.037118174 -gdb_77159,CC1C(NC1=O)C1CO1,2.91762,1.1936,0.99296,4.4693,72.98,-0.2464,0.0312,0.2776,1231.4645,0.146833,-439.084435,-439.075592,-439.074648,-439.118645,32.043,-1749.700287443,-1760.148939802,-1770.224851815,-1628.033822451 -gdb_77160,CC1C(OC1=N)C1CC1,3.1986,1.06333,0.86197,2.9688,81.61,-0.2565,0.0328,0.2892,1382.3099,0.170873,-403.1435,-403.134549,-403.133605,-403.177659,33.405,-1923.0973393771,-1935.255953761,-1946.517857784,-1788.283933326 -gdb_77161,CC1C(OC1=N)C1CN1,2.95459,1.20339,0.9879,2.2881,77.04,-0.252,0.0209,0.2729,1251.4077,0.15979,-419.182968,-419.174239,-419.173295,-419.21684,32.271,-1799.2596932451,-1810.668434374,-1821.337342392,-1670.643566078 -gdb_77162,CC1C(OC1=N)C1CO1,2.88408,1.25021,1.02858,3.2955,73.6,-0.2634,0.0275,0.2909,1207.3615,0.14693,-439.063537,-439.054921,-439.053976,-439.097383,31.496,-1736.586604361,-1747.177701263,-1757.252985767,-1614.691726093 -gdb_77163,CC1C(OC1=O)C1CC1,3.20146,1.06394,0.86293,4.3517,76.31,-0.2641,0.0151,0.2792,1360.3643,0.158873,-423.048005,-423.039208,-423.038264,-423.08207,32.381,-1875.444305917,-1886.811003943,-1897.4799119611,-1747.309478153 -gdb_77164,CC1C(OC1=O)C1CN1,2.9654,1.20576,0.98998,3.4239,72,-0.2557,0.0024,0.2581,1231.0936,0.147801,-439.087238,-439.078659,-439.077715,-439.121034,31.241,-1751.4591951701,-1762.073509905,-1772.149421918,-1629.532941452 -gdb_77165,CC1C(OC1=O)C1CO1,2.88546,1.26111,1.0376,4.3387,68.53,-0.2723,0.0092,0.2815,1182.2082,0.134978,-458.968078,-458.959624,-458.95868,-459.001826,30.444,-1688.9561612251,-1698.760361841,-1708.243277849,-1573.737351208 -gdb_77166,CC1N(CC1=O)C1CC1,3.33002,1.08618,0.87308,2.5275,81.12,-0.2312,-0.0214,0.2097,1345.7176,0.169193,-403.128588,-403.119479,-403.118535,-403.162816,33.874,-1913.739925169,-1925.7993931311,-1937.061297154,-1778.969817239 -gdb_77167,CN1C(CC1=O)C1CC1,3.33278,1.07669,0.86631,3.9075,81.45,-0.2379,0.0415,0.2794,1355.4231,0.170766,-403.162458,-403.153264,-403.15232,-403.197049,33.443,-1934.993654999,-1946.999784696,-1958.261688719,-1800.451332836 -gdb_77168,CN1C(CC1=O)C1CN1,3.37475,1.07679,0.86713,3.4479,78,-0.2432,0.0347,0.2779,1328.7231,0.159596,-419.201192,-419.192169,-419.191225,-419.235654,32.43,-1810.695417261,-1821.919670744,-1832.588578762,-1682.449520404 -gdb_77169,CN1C(CC1=O)C1CO1,3.41259,1.07241,0.86517,3.3617,74.19,-0.2472,0.0326,0.2798,1312.2999,0.146739,-439.082549,-439.073591,-439.072646,-439.117088,31.721,-1748.516805469,-1758.8932942931,-1768.968578797,-1627.056790938 -gdb_77170,NC1C(OC1=N)C1CC1,3.25077,1.06552,0.85938,1.8455,78.26,-0.2433,0.0244,0.2677,1359.7921,0.16008,-419.18613,-419.177252,-419.176308,-419.220279,33.001,-1801.243876703,-1812.559118991,-1823.228027009,-1672.801569529 -gdb_77171,NC1C(OC1=N)C1CN1,2.98308,1.19784,0.97792,1.6506,73.65,-0.2472,0.0132,0.2604,1233.722,0.149001,-435.225643,-435.216992,-435.216048,-435.259473,31.879,-1677.434468476,-1688.002975054,-1698.078887067,-1555.169359898 -gdb_77172,NC1C(OC1=N)C1CO1,2.90939,1.24565,1.01805,2.333,70.18,-0.2489,0.0192,0.2681,1189.2501,0.136212,-455.106427,-455.097906,-455.096962,-455.140199,31.077,-1614.896294027,-1624.657824031,-1634.140740039,-1499.33235406 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-gdb_77225,OC1C(CC1C#C)C=O,3.37263,1.06952,0.91272,2.668,76.07,-0.2489,-0.0276,0.2213,1262.7547,0.133548,-421.788552,-421.779494,-421.778549,-421.822895,33.121,-1712.9778332541,-1722.403645943,-1731.885934442,-1598.3884147641 -gdb_77226,OC1C(CC1C#N)C=O,3.37378,1.08262,0.91491,2.6947,70.33,-0.2724,-0.0429,0.2295,1234.455,0.122935,-437.892358,-437.883532,-437.882588,-437.926839,31.23,-1629.5128611641,-1638.1950756881,-1647.084995691,-1521.3874128831 -gdb_77227,OC1C(NC1C#C)C=O,3.55074,1.08607,0.90418,1.3594,72.85,-0.2442,-0.0367,0.2075,1244.2585,0.122011,-437.825591,-437.816584,-437.81564,-437.860074,32.475,-1587.615967761,-1596.184603156,-1605.074523159,-1479.491774498 -gdb_77228,OC1C(NC1C#N)C=O,3.49426,1.09476,0.90668,2.9158,67.26,-0.264,-0.0516,0.2124,1218.0278,0.111614,-453.93062,-453.921924,-453.92098,-453.965116,30.527,-1504.918439178,-1512.793049619,-1521.089973617,-1403.179777499 -gdb_77229,OC1C(OC1C#C)C=O,3.5568,1.09445,0.91353,3.3542,69.19,-0.2542,-0.0355,0.2187,1224.8221,0.109162,-457.701382,-457.692497,-457.691553,-457.735832,31.535,-1521.9446408751,-1529.701279624,-1537.998203622,-1420.537303948 -gdb_77230,OC1C(OC1C#N)C=O,3.85475,1.06248,0.89993,2.4043,63.02,-0.2712,-0.0526,0.2186,1212.3264,0.098295,-473.803671,-473.794863,-473.793919,-473.838454,30.036,-1437.5277376321,-1444.4435143211,-1452.147442314,-1342.706735169 -gdb_77231,CC1C(CC1C=O)C=O,3.39366,0.92092,0.79841,1.3256,77.7,-0.2512,-0.0441,0.2071,1421.7409,0.156548,-423.034929,-423.025348,-423.024404,-423.070501,33.758,-1867.238998233,-1878.1137292031,-1888.782637221,-1740.0498265321 -gdb_77232,CC1C(CN1C=O)C=O,2.47672,1.13456,0.93289,3.9098,75.2,-0.2481,-0.0397,0.2084,1296.8874,0.145891,-439.106472,-439.097121,-439.096177,-439.141877,32.399,-1763.528703276,-1773.6585810631,-1783.7344930761,-1642.6121115391 -gdb_77233,CC1C(NC1C=O)C=O,3.24832,1.05853,0.89496,2.1557,73.29,-0.2405,-0.0409,0.1996,1294.1866,0.145338,-439.079107,-439.06977,-439.068826,-439.114283,32.715,-1746.3569194911,-1756.4955824041,-1766.571494417,-1625.296628193 -gdb_77234,CC1C(OC1C=O)C=O,3.2431,1.0942,0.91721,2.1321,69.29,-0.2496,-0.0403,0.2093,1257.2055,0.132221,-458.953729,-458.94435,-458.943406,-458.98961,32.026,-1679.9520345841,-1689.1757893751,-1698.658705383,-1566.0717012641 -gdb_77235,CN1C(CC1C=O)C=O,2.93302,1.07293,0.91816,3.3373,74,-0.2291,-0.0481,0.1811,1291.009,0.144601,-439.067925,-439.058429,-439.057485,-439.103705,32.862,-1739.340113853,-1749.379002835,-1759.454914848,-1618.658837991 -gdb_77236,OC1C(CC1C=O)C=O,3.09118,1.11933,0.94486,1.2566,69.54,-0.2552,-0.032,0.2232,1230.8084,0.133229,-458.963734,-458.954535,-458.953591,-458.998787,32.209,-1686.2302621291,-1695.5669685401,-1705.0498845481,-1571.8303513571 -gdb_77237,OC1C(NC1C=O)C=O,3.01372,1.07643,0.89536,2.8984,66.97,-0.2486,-0.0497,0.1989,1263.6859,0.12198,-475.00117,-474.992192,-474.991248,-475.036014,31.389,-1561.1175177091,-1569.7037233561,-1578.593643359,-1452.9638315231 -gdb_77238,OC1C(OC1C=O)C=O,3.86753,0.99629,0.84938,1.716,62.76,-0.253,-0.048,0.2051,1281.0194,0.108373,-494.878053,-494.868794,-494.86785,-494.91369,31.147,-1496.1314306511,-1503.652753525,-1511.949677523,-1395.2129232351 -gdb_77239,CC1(C)C(O)C1CC=O,2.88924,1.08749,1.0116,2.8603,79.91,-0.2407,-0.0369,0.2039,1301.5257,0.179522,-424.228019,-424.217891,-424.216947,-424.262862,37.323,-1988.0620911291,-2000.370680164,-2012.225580192,-1847.044503595 -gdb_77240,CC1(C)C(O)C1NC=O,2.26596,1.1694,0.97194,3.6856,78.12,-0.2296,0.0333,0.2629,1314.3323,0.168631,-440.295724,-440.285442,-440.284497,-440.331328,37.195,-1881.9434166301,-1893.266189026,-1904.52746554,-1747.780737412 -gdb_77241,CC1(C)C(O)C1OC=N,2.42672,1.14268,0.98419,3.5092,77.9,-0.242,0.0124,0.2544,1312.3681,0.167834,-440.2634,-440.253028,-440.252084,-440.298903,37.217,-1861.6598157141,-1872.9261123,-1884.1880163231,-1727.433758087 -gdb_77242,CC1(C)C(O)C1OC=O,2.43095,1.13944,0.98202,3.3837,73.08,-0.2529,-0.0065,0.2464,1289.1327,0.155526,-460.165926,-460.155711,-460.154767,-460.201179,36.307,-1812.7649419431,-1823.241204698,-1833.910112716,-1685.1195711991 -gdb_77243,CC1(O)C(O)C1CC=O,2.77828,0.93486,0.85583,5.0509,73.21,-0.2362,-0.0141,0.2221,1411.9815,0.155054,-460.147326,-460.136973,-460.136029,-460.183236,37.053,-1801.0932745431,-1811.482941056,-1822.151849074,-1673.860177212 -gdb_77244,CC1(O)C(O)C1NC=O,2.32328,1.1533,0.9669,4.7435,71.14,-0.2339,0.0309,0.2648,1279.4049,0.144815,-476.218499,-476.208534,-476.20759,-476.253806,36.058,-1697.1508012561,-1706.894761008,-1716.970673021,-1575.916689965 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-gdb_77381,CC1C2(O)C3CC1(C)C23,2.3827,1.63838,1.33002,1.1137,81.9,-0.2358,0.0761,0.312,1083.3791,0.18135,-387.046,-387.037172,-387.036228,-387.078585,35.203,-2010.519383221,-2023.644361465,-2035.499261493,-1868.340904037 -gdb_77382,CC1C2(O)C3CC1(O)C23,2.39822,1.66629,1.34606,2.3362,74.46,-0.2401,0.0638,0.3039,1033.423,0.15754,-422.970432,-422.961771,-422.960827,-423.002951,34.172,-1826.7665502601,-1838.21858951,-1848.887497528,-1697.661593582 -gdb_77383,CC1C2(O)C3OC1(C)C23,2.53258,1.67355,1.34551,0.5541,74.28,-0.2164,0.0706,0.287,1034.6324,0.156957,-422.964785,-422.956129,-422.955185,-422.997294,33.911,-1823.2230069371,-1834.678183732,-1845.34709175,-1694.111775169 -gdb_77384,OC1C2(O)C3CC1(O)C23,2.52285,1.6796,1.37339,1.5125,67.58,-0.2431,0.0684,0.3115,980.4759,0.134624,-458.901698,-458.893582,-458.892638,-458.933558,32.524,-1647.3021138051,-1657.318412463,-1666.801328471,-1530.898566796 -gdb_77385,CC12C(O)C3(C)C1CC23,2.17101,1.93108,1.23523,1.3971,82.97,-0.2456,0.0723,0.318,1091.4544,0.181292,-387.028253,-387.019382,-387.018438,-387.060945,34.905,-1999.3829809981,-2012.480976355,-2024.335876383,-1857.271645277 -gdb_77386,CC12C(O)C3(C)C1CN23,2.23081,1.98077,1.27232,1.3819,79.74,-0.2258,0.0659,0.2917,1056.46,0.169331,-403.0616,-403.052761,-403.051817,-403.094305,34.298,-1871.7043522771,-1883.933247669,-1895.195151692,-1735.9785481401 -gdb_77387,CC12C(O)C3(C)C1OC23,2.2267,1.94551,1.242,2.4709,75.52,-0.2262,0.0696,0.2958,1054.2544,0.156887,-422.941343,-422.93261,-422.931666,-422.974019,33.682,-1808.5129409591,-1819.919799561,-1830.588707579,-1679.506503194 -gdb_77388,CC12C(O)C3(O)C1CC23,2.18183,1.98167,1.25254,2.6023,75.38,-0.2469,0.0628,0.3097,1040.0175,0.157658,-422.952999,-422.944377,-422.943433,-422.985472,33.777,-1815.827185863,-1827.303697964,-1837.9726059821,-1686.693363771 -gdb_77389,CC12C(O)C3(O)C1NC23,2.19669,1.98468,1.25169,1.1957,71.45,-0.2212,0.0562,0.2775,1021.8269,0.146543,-438.987365,-438.978893,-438.977949,-439.019774,32.923,-1688.7879888131,-1699.469447011,-1709.545359024,-1565.991380112 -gdb_77390,CC12C(O)C3(O)C1OC23,2.24156,1.99588,1.26169,1.1152,67.76,-0.233,0.0674,0.3003,1001.3015,0.133586,-458.867167,-458.858843,-458.857899,-458.899455,32.26,-1625.6336005261,-1635.5193773121,-1645.00229332,-1509.4986273691 -gdb_77391,CC1C2(C)C3CC2C13C,2.12691,1.92203,1.22421,0.1554,90.44,-0.2706,0.0897,0.3602,1138.899,0.204588,-351.101702,-351.092576,-351.091632,-351.134562,36.196,-2181.806122388,-2196.5218359471,-2209.562727985,-2026.6852700791 -gdb_77392,CC1C2(C)C3CC2C13O,2.13615,1.96726,1.24162,1.471,82.78,-0.249,0.0717,0.3207,1087.7842,0.181202,-387.028078,-387.019241,-387.018297,-387.060688,34.955,-1999.2731669231,-2012.3924975861,-2024.247397614,-1857.1103754641 -gdb_77393,CC1C2(C)C3CN2C13C,2.1639,1.97049,1.25517,1.6177,86.81,-0.222,0.0848,0.3068,1106.143,0.192847,-367.137449,-367.128404,-367.12746,-367.17028,35.511,-2055.6335152671,-2069.5108768021,-2081.958772835,-1906.8718391641 -gdb_77394,CC1C2(C)C3NC2C13O,2.15709,1.9815,1.24246,1.7044,78.92,-0.2267,0.0778,0.3044,1067.4685,0.169995,-403.064342,-403.055725,-403.054781,-403.096798,34.042,-1873.424981955,-1885.7931843451,-1897.055088368,-1737.542928077 -gdb_77395,CC1C2(C)C3OC2C13C,2.15448,1.93444,1.22226,1.9417,82.57,-0.2255,0.0826,0.3081,1105.3669,0.180328,-387.015876,-387.006906,-387.005961,-387.048716,34.951,-1991.616302105,-2004.6521740711,-2016.50644659,-1849.5978377161 -gdb_77396,CC1C2(C)C3OC2C13O,2.16417,1.97681,1.23925,2.9606,74.97,-0.2252,0.0633,0.2884,1054.7637,0.156674,-422.939271,-422.930523,-422.929579,-422.971964,33.803,-1807.2127423111,-1818.6101882781,-1829.279096296,-1678.2169721991 -gdb_77397,CC1C2(O)C3CC2C13O,2.14528,2.01178,1.25812,2.6078,75.18,-0.2423,0.057,0.2993,1038.2277,0.157685,-422.951187,-422.94261,-422.941666,-422.983586,33.781,-1814.6901395551,-1826.194889561,-1836.863797579,-1685.509881797 -gdb_77398,CC1C2(O)C3NC2C13O,2.16695,2.02541,1.25885,1.7161,71.3,-0.2234,0.0588,0.2822,1017.8169,0.146559,-438.987264,-438.978933,-438.977989,-439.019483,32.813,-1688.724610404,-1699.494547371,-1709.570459384,-1565.808774993 -gdb_77399,CC1C2(O)C3OC2C13O,2.16995,2.02139,1.25542,4.0606,67.42,-0.2223,0.0477,0.27,1005.8534,0.133024,-458.859381,-458.85087,-458.849925,-458.891889,32.672,-1620.7478154521,-1630.5162480551,-1639.998536554,-1504.7508942751 -gdb_77400,CN1C2(C)C3CC2C13C,2.22466,1.98468,1.27792,0.9441,86.96,-0.2048,0.0887,0.2935,1089.8884,0.19264,-367.132765,-367.123776,-367.122832,-367.165451,35.542,-2052.694263111,-2066.6067651501,-2079.054661183,-1903.841598203 -gdb_77401,CN1C2(C)C3NC2C13C,2.24338,1.98976,1.27617,1.3446,83.2,-0.2088,0.0818,0.2905,1071.7853,0.181263,-383.166467,-383.157599,-383.156655,-383.199098,34.787,-1925.238400085,-1938.33765046,-1950.192550488,-1782.728596149 -gdb_77402,CN1C2(C)C3OC2C13C,2.25269,1.99347,1.27368,1.4249,79.21,-0.2172,0.0748,0.292,1057.5985,0.168197,-403.044123,-403.035291,-403.034346,-403.07678,34.317,-1860.737377484,-1872.970665439,-1884.231941953,-1724.981452915 -gdb_77403,OC1C2(O)C3CC2C13O,2.19675,2.02705,1.2715,2.0499,67.74,-0.2421,0.0526,0.2947,989.1485,0.134128,-458.876092,-458.867753,-458.866809,-458.908316,32.587,-1631.2341183511,-1641.110482502,-1650.59339851,-1515.0589846181 -gdb_77404,OC1C2(O)C3NC2C13O,2.24294,2.03832,1.28129,0.8104,64.01,-0.226,0.0576,0.2836,965.7067,0.123229,-474.913142,-474.905121,-474.904177,-474.945104,31.427,-1505.879155457,-1515.065887217,-1523.95580722,-1395.916988333 -gdb_77405,OC1C2(O)C3OC2C13O,2.25287,2.0415,1.27977,2.1019,60.21,-0.2317,0.0542,0.2859,951.5978,0.110037,-494.788153,-494.78015,-494.779205,-494.820149,31.017,-1439.7183715511,-1448.027845729,-1456.324142218,-1336.5151038661 -gdb_77406,CC12C3CC3C1(C)C2O,2.46056,1.58377,1.3291,1.2616,82.73,-0.2338,0.0733,0.3071,1083.9131,0.181348,-387.050468,-387.041366,-387.040422,-387.083396,35.593,-2013.3230934331,-2026.2761342111,-2038.131034239,-1871.3598498361 -gdb_77407,CC12C3NC3C1(C)C2O,2.45233,1.58237,1.33466,0.858,79.27,-0.2288,0.0586,0.2875,1065.6016,0.169253,-403.084585,-403.075115,-403.074171,-403.118971,35.2,-1886.127646642,-1897.960583855,-1909.222487878,-1751.456685134 -gdb_77408,CC12C3OC3C1(C)C2O,2.45581,1.58393,1.33653,0.8044,74.89,-0.2487,0.0521,0.3008,1048.2439,0.156481,-422.966709,-422.957378,-422.956433,-423.000603,34.514,-1824.4303342531,-1835.461942473,-1846.130222982,-1696.18820245 -gdb_77409,CC12C3CC3C1(O)C2O,2.57129,1.60759,1.34759,2.0411,75.46,-0.2302,0.0605,0.2907,1033.7195,0.158288,-422.974263,-422.965681,-422.964737,-423.006711,33.867,-1829.1705372391,-1840.6721497001,-1851.3410577181,-1700.0210274221 -gdb_77410,CC12C(O)C1(O)C1CN21,2.56092,1.66619,1.35612,2.527,72.08,-0.2305,0.0506,0.2811,1007.3121,0.146385,-439.009288,-439.000811,-438.999867,-439.041654,33.12,-1702.5448686201,-1713.223189273,-1723.299101286,-1579.721277032 -gdb_77411,CC12C3NC3C1(O)C2O,2.59277,1.62555,1.3509,2.0287,71.7,-0.2286,0.0626,0.2912,1010.9446,0.146921,-439.013082,-439.004637,-439.003693,-439.045467,33.069,-1704.925637766,-1715.6240387071,-1725.69995072,-1582.113968849 -gdb_77412,CC12C3OC3C1(O)C2O,2.59943,1.62592,1.35121,0.5131,67.36,-0.2405,0.0542,0.2947,994.0094,0.134016,-458.893847,-458.885471,-458.884527,-458.926222,32.426,-1642.3755406461,-1652.228686964,-1661.711602972,-1526.295160772 -gdb_77413,CC12C3CN3C1(C)C2O,2.45479,1.64227,1.34058,0.6911,79.12,-0.2222,0.0682,0.2904,1056.7636,0.16956,-403.087121,-403.078134,-403.07719,-403.11997,34.8,-1887.7190094661,-1899.855033526,-1911.116937549,-1752.0835666251 -gdb_77414,CC1C2(C)C3CC3C12C,1.81199,1.6216,1.54677,0.281,89.9,-0.1955,0.0869,0.2824,1139.0531,0.204333,-351.089945,-351.080367,-351.079423,-351.123445,37.349,-2174.428499075,-2188.8605785661,-2201.901470604,-2019.7092525261 -gdb_77415,CC1C2(C)C3CC3C12O,1.83381,1.65305,1.55435,1.0458,82.56,-0.2008,0.0806,0.2814,1092.3916,0.180608,-387.012809,-387.003498,-387.002554,-387.046081,36.234,-1989.6917320021,-2002.5136233991,-2014.368523427,-1847.9443515011 -gdb_77416,CC1C2(C)C3CN3C12C,1.79518,1.67532,1.57761,1.5476,86.67,-0.2101,0.0745,0.2845,1112.2255,0.192625,-367.131243,-367.121806,-367.120862,-367.164632,36.468,-2051.739194413,-2065.3705724201,-2077.818468453,-1903.3276683321 -gdb_77417,CC1C2(C)C3NC3C12C,1.87105,1.62098,1.58346,1.6877,86.53,-0.197,0.0806,0.2776,1108.4483,0.192313,-367.131432,-367.121835,-367.120891,-367.165187,36.734,-2051.8577936141,-2065.388770181,-2077.836666214,-1903.6759358271 -gdb_77418,CC1C2(C)C3NC3C12O,1.89083,1.6515,1.59297,0.9535,79.14,-0.2028,0.0735,0.2762,1061.9839,0.168725,-403.053894,-403.044557,-403.043613,-403.08765,35.542,-1866.8687679231,-1878.7851638331,-1890.047067856,-1731.8024757451 -gdb_77419,CC1C2(C)C3OC3C12C,1.91209,1.61825,1.60824,1.9174,82.26,-0.2167,0.065,0.2817,1084.3086,0.179651,-387.017916,-387.008363,-387.007419,-387.05191,35.961,-1992.8964204651,-2005.566454684,-2017.421354712,-1851.6021014621 -gdb_77420,CC1C2(C)C3OC3C12O,1.93583,1.65006,1.61525,0.9439,74.9,-0.2222,0.0607,0.2829,1037.7096,0.155999,-422.939653,-422.930392,-422.929448,-422.973512,34.779,-1807.4524507491,-1818.527984599,-1829.196892617,-1679.1883561311 -gdb_77421,CC1C2(O)C3CN3C12C,1.81213,1.70336,1.59166,2.5396,79.39,-0.2143,0.069,0.2833,1065.8019,0.169,-403.053016,-403.043869,-403.042925,-403.086148,35.308,-1866.3178150211,-1878.353437641,-1889.615341664,-1730.859957227 -gdb_77422,CC1C2(O)C3CC3C12O,1.83324,1.67451,1.57881,2.2768,75.28,-0.2066,0.073,0.2796,1047.7469,0.15668,-422.932602,-422.923503,-422.922559,-422.965731,35.214,-1803.02788479,-1814.205075098,-1824.873983116,-1674.305708602 -gdb_77423,CC1C2(O)C3NC3C12O,1.81462,1.68816,1.61567,1.2623,72.19,-0.1988,0.0654,0.2641,1026.1275,0.144788,-438.973127,-438.963961,-438.963016,-439.006715,34.564,-1679.853515671,-1690.099482623,-1700.174767127,-1557.796740081 -gdb_77424,CC1C2(O)C3OC3C12O,1.87657,1.69172,1.62505,1.732,67.8,-0.2199,0.0536,0.2736,1000.3874,0.132449,-458.85953,-458.850658,-458.849714,-458.892583,33.635,-1620.8413142931,-1630.383216147,-1639.866132155,-1505.186385521 -gdb_77425,CN1C2(C)C3CC3C12C,1.86157,1.63141,1.62499,0.6937,87.09,-0.2033,0.0787,0.282,1102.4561,0.192035,-367.127916,-367.118486,-367.117542,-367.161132,36.802,-2049.65147197,-2063.2872425401,-2075.735138573,-1901.131386832 -gdb_77426,CN1C2(C)C3NC3C12C,1.90569,1.66761,1.64098,2.0325,83.67,-0.1959,0.0732,0.2691,1072.1038,0.180126,-383.169075,-383.159672,-383.158727,-383.202396,36.157,-1926.874943557,-1939.638476617,-1951.492749136,-1784.7981208311 -gdb_77427,CN1C2(C)C3OC3C12C,1.9399,1.6936,1.64252,1.6168,79.49,-0.211,0.0573,0.2683,1048.5293,0.167532,-403.05473,-403.045424,-403.04448,-403.088031,35.338,-1867.393365447,-1879.3292141361,-1890.591118159,-1732.041556674 -gdb_77428,OC1C2(O)C3CC3C12O,1.84748,1.66836,1.65961,0.5117,68.16,-0.2016,0.0651,0.2668,995.2258,0.13327,-458.863779,-458.85509,-458.854146,-458.89638,33.801,-1623.5076000341,-1633.164336035,-1642.647252043,-1507.5690371941 -gdb_77429,OC1C2(O)C3NC3C12O,1.92434,1.68822,1.67394,1.9782,64.21,-0.2188,0.0574,0.2762,963.0089,0.122307,-474.907934,-474.899714,-474.89877,-474.940122,32.217,-1502.6110885851,-1511.672946054,-1520.562866057,-1392.790738495 -gdb_77430,OC1C2(O)C3OC3C12O,1.94619,1.69962,1.68213,0.4141,60.05,-0.2339,0.042,0.2759,943.2977,0.109592,-494.78926,-494.78109,-494.780146,-494.821406,31.704,-1440.4130240141,-1448.617704189,-1456.914628187,-1337.3038826791 -gdb_77431,CC12C(O)C1(O)CC2=O,2.4569,1.49802,1.20877,3.7604,70.35,-0.2401,-0.0127,0.2273,1069.7242,0.13333,-458.945552,-458.936553,-458.935609,-458.97886,33.764,-1674.8208934911,-1684.2831017021,-1693.7660177101,-1559.325979514 -gdb_77432,CC12CC(=O)C1(C)C2O,2.34325,1.4944,1.20155,4.0009,77.34,-0.2363,-0.0062,0.2301,1117.8546,0.156457,-423.023932,-423.014329,-423.013385,-423.057957,35.46,-1860.3382817601,-1871.199207532,-1881.8681155501,-1732.178353636 -gdb_77433,CC12CC(=O)C1(O)C2O,2.42939,1.54698,1.20309,1.7807,70.82,-0.2395,-0.0134,0.226,1067.5396,0.13289,-458.948837,-458.939486,-458.938541,-458.982816,34.148,-1676.8822605561,-1686.123585599,-1695.605874098,-1561.808405118 -gdb_77434,CC12NC(=N)C1(O)C2N,2.40791,1.53974,1.2023,2.2627,75.89,-0.2172,0.0173,0.2345,1094.0633,0.146589,-435.21545,-435.205916,-435.204972,-435.249332,35.39,-1671.038269239,-1681.05268537,-1691.128597383,-1548.805791129 -gdb_77435,CC12NC(=N)C1(O)C2O,2.44534,1.5674,1.20513,2.7845,71.5,-0.2211,0.0101,0.2313,1067.3129,0.133863,-455.096286,-455.087026,-455.086082,-455.129826,34.489,-1608.532725258,-1617.830526111,-1627.313442119,-1492.823203203 -gdb_77436,CC12NC(=O)C1(C)C2O,2.3474,1.50146,1.23401,4.4554,73.48,-0.2325,0.0147,0.2472,1092.2598,0.145653,-439.084833,-439.075516,-439.074571,-439.118342,34.598,-1749.950036025,-1760.101249118,-1770.176533622,-1627.843687224 -gdb_77437,CC12NC(=O)C1(N)C2O,2.41379,1.52491,1.23728,2.1545,69.91,-0.2273,0.0103,0.2376,1061.825,0.135573,-455.133711,-455.124975,-455.124031,-455.16655,33.328,-1632.0172495831,-1641.643865152,-1651.12678116,-1515.867843719 -gdb_77438,CC12NC(=O)C1(O)C2O,2.43875,1.52987,1.24097,1.8179,66.5,-0.2369,0.0034,0.2402,1044.4341,0.12235,-475.005535,-474.996742,-474.995798,-475.038497,32.947,-1563.8565944941,-1572.558889306,-1581.448809309,-1454.52193637 -gdb_77439,CC12OC(=N)C1(C)C2O,2.35502,1.53847,1.23058,3.3648,74.57,-0.2436,0.0238,0.2674,1092.2536,0.145237,-439.063095,-439.053777,-439.052833,-439.096652,34.566,-1736.309245383,-1746.4598309671,-1756.53574298,-1614.233017014 -gdb_77440,CC12OC(=N)C1(N)C2O,2.41912,1.56495,1.23419,1.9875,71.12,-0.2401,0.0189,0.259,1061.8563,0.1351,-455.111389,-455.102639,-455.101695,-455.144261,33.368,-1618.009993685,-1627.6278241281,-1637.1107401361,-1501.881295618 -gdb_77441,CC12OC(=N)C1(O)C2O,2.44079,1.57354,1.23782,0.8805,67.68,-0.25,0.0126,0.2626,1044.0283,0.121728,-474.983107,-474.974208,-474.973264,-475.016252,33.091,-1549.7828226421,-1558.4186015,-1567.308521503,-1440.5629986651 -gdb_77442,CC12OC(=O)C1(C)C2O,2.35564,1.53687,1.23579,4.4914,69.24,-0.2559,0.0064,0.2623,1072.3104,0.133185,-458.967101,-458.957892,-458.956948,-459.000677,33.563,-1688.3430849321,-1697.673516253,-1707.156432261,-1573.016343367 -gdb_77443,CC12OC(=O)C1(N)C2N,2.38535,1.52292,1.24005,3.9351,70.28,-0.233,0.0103,0.2434,1070.0736,0.135332,-455.134552,-455.125419,-455.124475,-455.167953,33.918,-1632.5449846521,-1641.9224791481,-1651.4053951561,-1516.7482388461 -gdb_77444,CC12OC(=O)C1(N)C2O,2.42192,1.55898,1.24001,3.4464,65.79,-0.2488,0.0012,0.25,1042.1083,0.123015,-475.014851,-475.006231,-475.005287,-475.047701,32.382,-1569.7024683381,-1578.513322207,-1587.4032422101,-1460.297529206 -gdb_77445,CC12OC(=O)C1(O)C2O,2.44538,1.56174,1.24391,2.9407,62.41,-0.2593,-0.0053,0.2539,1025.1532,0.109792,-494.885607,-494.876921,-494.875977,-494.918603,31.979,-1500.8716336371,-1508.752519168,-1517.049443166,-1398.295874952 -gdb_77446,CC1C2(C)CC(=O)C12C,1.87505,1.49442,1.4197,3.398,84.4,-0.2323,-0.0024,0.2299,1149.8922,0.18011,-387.101829,-387.09197,-387.091025,-387.136043,36.677,-2045.5525831821,-2058.0305996471,-2069.884872166,-1904.396316159 -gdb_77447,CC1C2(C)CC(=O)C12O,1.90429,1.51441,1.42754,3.6693,77.31,-0.2312,-0.0079,0.2233,1105.9572,0.156497,-423.021959,-423.012412,-423.011468,-423.055806,35.496,-1859.1002065031,-1869.9962727791,-1880.665180797,-1730.8285817771 -gdb_77448,CC1C2(C)NC(=N)C12O,1.93091,1.53177,1.45669,2.5828,78.87,-0.2295,0.0147,0.2442,1096.8782,0.15793,-419.180225,-419.170839,-419.169895,-419.213793,35.366,-1797.538436058,-1808.5349037741,-1819.203811792,-1668.7315461551 -gdb_77449,CC1C2(C)NC(=O)C12C,1.89869,1.544,1.44371,3.8006,80.33,-0.2353,0.0143,0.2496,1118.3202,0.169204,-403.162544,-403.15292,-403.151976,-403.196371,35.829,-1935.0476207731,-1946.7839216001,-1958.045825623,-1800.025881734 -gdb_77450,CC1C2(C)NC(=O)C12O,1.9293,1.56308,1.4505,3.7899,73.16,-0.2324,0.0071,0.2395,1074.6275,0.145536,-439.081567,-439.072226,-439.071282,-439.115097,34.68,-1747.9005916311,-1758.0367445081,-1768.112656521,-1625.807420519 -gdb_77451,CC1C2(C)OC(=N)C12C,1.87179,1.55088,1.48611,2.8926,81.62,-0.2504,0.0259,0.2762,1117.4873,0.168862,-403.142722,-403.133097,-403.132152,-403.176594,35.781,-1922.6091373751,-1934.3448106931,-1945.606087207,-1787.6156362411 -gdb_77452,CC1C2(C)OC(=N)C12N,1.89278,1.55823,1.49819,1.8458,78.16,-0.2344,0.0227,0.2571,1091.3984,0.1582,-419.187862,-419.178467,-419.177523,-419.221432,35.279,-1802.3307222911,-1813.321542426,-1823.9904504441,-1673.525087406 -gdb_77453,CC1C2(C)OC(=N)C12O,1.9043,1.57274,1.49182,2.5928,74.57,-0.2526,0.0191,0.2717,1073.2025,0.145166,-439.061502,-439.052181,-439.051237,-439.095033,34.623,-1735.3096235461,-1745.458326603,-1755.5342386161,-1613.217079943 -gdb_77454,CC1C2(C)OC(=O)C12C,1.86946,1.56103,1.49049,4.3616,76.32,-0.2617,0.0081,0.2698,1098.171,0.156884,-423.046332,-423.036877,-423.035932,-423.080114,34.733,-1874.3944833601,-1885.348280464,-1896.0165609731,-1746.082070549 -gdb_77455,CC1C2(C)OC(=O)C12N,1.88914,1.56854,1.5025,3.4926,72.84,-0.2388,0.005,0.2438,1072.062,0.146182,-439.091185,-439.081968,-439.081024,-439.124639,34.271,-1753.9359731931,-1764.1499371861,-1774.2258491991,-1631.795111397 -gdb_77456,CC1C2(C)OC(=O)C12O,1.89995,1.5806,1.49693,4.2513,69.29,-0.2575,0.0007,0.2582,1054.3365,0.133206,-458.9646,-458.955483,-458.954539,-458.997989,33.549,-1686.7736849231,-1696.161847072,-1705.6447630801,-1571.329599175 -gdb_77457,CC1C2(O)CC(=O)C12C,1.90343,1.47921,1.44086,4.037,77.46,-0.2316,-0.0044,0.2272,1106.5596,0.156239,-423.02277,-423.013038,-423.012094,-423.057021,35.657,-1859.6091163021,-1870.389093413,-1881.058001431,-1731.5910052121 -gdb_77458,CC1C2(O)CC(=O)C12O,1.92728,1.49693,1.448,4.1786,70.38,-0.2305,-0.0099,0.2206,1064.0322,0.13268,-458.941388,-458.932059,-458.931115,-458.975083,34.407,-1672.2079460151,-1681.4630762561,-1690.945992264,-1556.955878021 -gdb_77459,CN1C2(C)CC(=O)C12C,1.98234,1.50394,1.46248,2.526,81.16,-0.2242,-0.0141,0.2101,1110.521,0.167955,-403.135213,-403.125439,-403.124495,-403.169388,36.001,-1917.8971722941,-1929.539346771,-1940.801250794,-1783.0938063871 -gdb_77460,OC1C2(O)CC(=O)C12O,2.09544,1.56687,1.25443,3.3375,70.13,-0.1963,-0.0337,0.1626,1044.2864,0.110164,-494.872419,-494.863659,-494.862715,-494.905968,32.094,-1492.5960449451,-1500.43049481,-1508.727418808,-1390.367298737 -gdb_77461,CC12C(O)C1(O)CC2O,2.46381,1.42554,1.17384,2.4049,71.97,-0.2361,0.0534,0.2896,1119.0749,0.156775,-460.121022,-460.111532,-460.110588,-460.154603,36.139,-1784.5872778071,-1795.5184845871,-1806.1873926051,-1655.892712015 -gdb_77462,CC12CC(O)C1(C)C2O,2.3539,1.41316,1.16881,0.7929,79.21,-0.2344,0.0628,0.2972,1167.866,0.179977,-424.197847,-424.187861,-424.186917,-424.23189,37.77,-1969.1288895811,-1981.526584894,-1993.381484922,-1827.6092948471 -gdb_77463,CC12CC(O)C1(O)C2O,2.39467,1.4853,1.19323,1.8351,71.98,-0.2248,0.052,0.2767,1109.3688,0.156805,-460.122803,-460.11326,-460.112315,-460.156397,36.166,-1785.7048713361,-1796.6028201391,-1807.2711006481,-1657.0184631611 -gdb_77464,CC1C2(C)CC(C)C12C,1.8832,1.43252,1.33196,0.2296,93.75,-0.2307,0.0812,0.3119,1247.6056,0.227232,-352.346647,-352.336121,-352.335177,-352.381003,40.294,-2335.1686944791,-2350.7830009261,-2365.009884974,-2167.6156338621 -gdb_77465,CC1C2(C)CC(C)C12O,1.91571,1.44259,1.34444,1.149,86.39,-0.2298,0.0772,0.307,1202.792,0.203546,-388.271076,-388.260731,-388.259787,-388.305351,39.225,-2151.4139789911,-2165.3641315701,-2178.405023608,-1996.925028245 -gdb_77466,CC1C2(C)CC(O)C12C,1.929,1.46605,1.3656,1.3486,86.79,-0.2356,0.0738,0.3094,1185.9462,0.203737,-388.275107,-388.264847,-388.263903,-388.309251,39.021,-2153.9434677701,-2167.9469586141,-2180.987850652,-1999.3723133451 -gdb_77467,CC1C2(C)CC(O)C12O,1.9673,1.47648,1.37919,0.8498,79.37,-0.2376,0.0735,0.3111,1140.1587,0.180213,-424.199181,-424.189204,-424.18826,-424.233067,37.849,-1969.9659865871,-1982.3693294811,-1994.2242295091,-1828.3478729401 -gdb_77468,CC1C2(C)OC(C)C12C,1.86361,1.50044,1.39878,1.5576,86.66,-0.2219,0.0821,0.304,1192.1405,0.203129,-388.271627,-388.261348,-388.260403,-388.305816,38.819,-2151.7597364501,-2165.7513046231,-2178.791569152,-1997.21681993 -gdb_77469,CC1C2(C)OC(C)C12O,1.8972,1.50643,1.41371,1.9119,79.43,-0.221,0.074,0.295,1147.1104,0.179578,-424.193851,-424.183874,-424.18293,-424.227755,37.638,-1966.6213636171,-1979.024706511,-1990.879606539,-1825.014545132 -gdb_77470,CC1C2(O)CC(C)C12C,1.8957,1.45344,1.34837,1.1415,86.24,-0.2344,0.0763,0.3107,1196.671,0.203626,-388.269689,-388.259388,-388.258444,-388.303881,39.179,-2150.5436240081,-2164.521386983,-2177.562279021,-1996.002590015 -gdb_77471,CC1C2(O)CC(C)C12O,1.92252,1.45564,1.36108,2.2052,79.05,-0.2169,0.0723,0.2892,1154.1721,0.179814,-424.191142,-424.18101,-424.180066,-424.225292,38.114,-1964.9214417361,-1977.2275207351,-1989.082420763,-1823.4689904651 -gdb_77472,CC1C2(O)CC(O)C12C,1.94326,1.48761,1.38528,1.24,79.3,-0.2392,0.0697,0.309,1134.6318,0.180026,-424.197813,-424.187772,-424.186828,-424.231808,37.932,-1969.1075542751,-1981.470736593,-1993.325636621,-1827.557839109 -gdb_77473,CC1C2(O)CC(O)C12O,1.95398,1.48666,1.40322,1.07,71.99,-0.2205,0.0678,0.2883,1093.5618,0.156435,-460.119116,-460.109336,-460.108391,-460.152966,36.736,-1783.3912456531,-1794.1404748231,-1804.808755332,-1654.8654797821 -gdb_77474,CC1C2(O)CN(C)C12C,1.92596,1.51089,1.3837,1.8756,83.44,-0.1941,0.0738,0.268,1157.624,0.191498,-404.301939,-404.291669,-404.290725,-404.336185,38.447,-2022.1766179141,-2035.284653415,-2047.732549448,-1874.046843374 -gdb_77475,CC1CC2(C)C(O)C12C,1.96709,1.46039,1.35751,1.4943,86.47,-0.2305,0.076,0.3064,1188.7701,0.203678,-388.274466,-388.264219,-388.263275,-388.308523,39.059,-2153.5412345011,-2167.5528829621,-2180.593775,-1998.9154867931 -gdb_77476,CC1CC2(C)C(O)C12O,1.99306,1.47506,1.36709,1.7221,79.04,-0.2332,0.0629,0.2962,1144.2915,0.180044,-424.197411,-424.187369,-424.186425,-424.231388,37.935,-1968.8552956571,-1981.2178504661,-1993.072750494,-1827.2942853291 -gdb_77477,CC1CC2(O)C(O)C12C,1.97861,1.47731,1.37885,1.8195,79,-0.2326,0.0642,0.2968,1137.7417,0.179964,-424.196284,-424.186237,-424.185293,-424.230214,37.988,-1968.1480930141,-1980.507510278,-1992.3624103061,-1826.557589763 -gdb_77478,CC1CC2(O)C(O)C12O,2.00106,1.4751,1.39465,0.4289,71.72,-0.2234,0.0649,0.2883,1096.1659,0.156526,-460.120348,-460.110647,-460.109703,-460.15403,36.649,-1784.1643367411,-1794.963139122,-1805.6320471401,-1655.533149358 -gdb_77479,CC1OC2(C)C(O)C12C,1.94112,1.5467,1.41065,1.8522,78.95,-0.2257,0.0774,0.3031,1133.5601,0.179904,-424.198302,-424.188486,-424.187542,-424.232044,37.22,-1969.4144061761,-1981.918778019,-1993.773678047,-1827.7059312331 -gdb_77480,CC1OC2(C)C(O)C12O,1.97566,1.54744,1.42978,0.9794,71.71,-0.2248,0.0715,0.2963,1088.6485,0.156379,-460.119823,-460.110311,-460.109367,-460.153284,36.013,-1783.8348945161,-1794.7522960981,-1805.421204116,-1655.0650276441 -gdb_77481,CN1C2(C)CC(O)C12C,2.02332,1.48659,1.40183,2.0421,83.57,-0.2235,0.0702,0.2937,1147.3204,0.191605,-404.311583,-404.301391,-404.300447,-404.345753,38.351,-2028.22831471,-2041.3852959131,-2053.833191946,-1880.050849486 -gdb_77482,CN1CC2(O)C(O)C12C,2.01247,1.53554,1.41805,2.4523,76.21,-0.1967,0.0604,0.2571,1097.9336,0.167899,-440.227297,-440.217304,-440.21636,-440.261252,37.211,-1839.0048582871,-1850.508980784,-1861.770884807,-1703.807416728 -gdb_77483,OC1C2(O)CC(O)C12O,2.06412,1.52678,1.42076,1.561,64.09,-0.2339,0.0579,0.2918,1032.0045,0.133685,-496.049966,-496.040914,-496.03997,-496.082941,34.746,-1603.6657654541,-1613.094088179,-1622.577004187,-1487.7058673081 -gdb_77484,CC12CC(C)(C1O)C2=O,1.97517,1.83353,1.18907,2.7683,76.38,-0.2295,0.0004,0.23,1110.3683,0.156645,-423.002089,-422.992533,-422.991589,-423.035908,35.345,-1846.6316026731,-1857.5220213681,-1868.190929386,-1718.3424076951 -gdb_77485,CC12CC(O)(C1O)C2=O,2.01049,1.89553,1.20255,1.3551,68.84,-0.2361,-0.0006,0.2355,1054.6107,0.133229,-458.92856,-458.919261,-458.918317,-458.962462,33.943,-1664.1582605631,-1673.432216074,-1682.9151320821,-1549.036086932 -gdb_77486,CC12NC(C)(C1O)C2=O,1.9842,1.921,1.19576,1.4188,73.55,-0.2359,-0.0054,0.2304,1081.3137,0.14594,-439.045891,-439.036837,-439.035893,-439.07919,33.863,-1725.513580547,-1735.829828507,-1745.90574052,-1603.275454856 -gdb_77487,CC12OC(C)(C1O)C2=O,1.9757,1.96149,1.21585,1.403,69.8,-0.2445,-0.0197,0.2248,1059.7218,0.132546,-458.920679,-458.911609,-458.910665,-458.954033,33.571,-1659.2128621341,-1668.630517206,-1678.113433214,-1543.7468135711 -gdb_77488,CC1C2(C)CC1(C)C2=O,1.93197,1.81565,1.178,3.0449,83.78,-0.2269,0.0172,0.2441,1160.0058,0.180465,-387.077752,-387.067997,-387.067053,-387.111745,36.377,-2030.444048989,-2042.9873263901,-2054.842226418,-1889.1491024771 -gdb_77489,CC1C2(C)CC1(O)C2=O,1.94323,1.85644,1.19296,1.9234,76.2,-0.234,0.0083,0.2424,1108.7402,0.156676,-423.002395,-422.992729,-422.991784,-423.036691,35.296,-1846.823620427,-1857.6450131321,-1868.313293641,-1718.8337472421 -gdb_77490,CC1C2(C)NC1(C)C2=O,1.92869,1.90275,1.17997,1.973,80.87,-0.2341,0.0107,0.2449,1133.802,0.168948,-403.118418,-403.108834,-403.10789,-403.15218,35.658,-1907.3581586391,-1919.1195598261,-1930.381463849,-1772.295631515 -gdb_77491,CC1C2(C)OC1(C)C2=O,1.94416,1.92176,1.19988,2.848,76.96,-0.242,-0.001,0.241,1111.3241,0.15561,-422.995237,-422.98565,-422.984706,-423.029048,35.339,-1842.331911005,-1853.2028769211,-1863.8717849391,-1714.037695955 -gdb_77492,CC1C2(O)CC1(O)C2=O,1.95098,1.89715,1.20658,0.7516,68.73,-0.2339,0.0003,0.2343,1059.2276,0.132889,-458.923569,-458.914042,-458.913097,-458.958018,34.225,-1661.0263631441,-1670.1572466031,-1679.639535102,-1546.247436936 -gdb_77493,CN1C2(C)CC1(C)C2=O,2.16482,1.5267,1.50941,2.0216,81.15,-0.2344,0.0115,0.246,1079.8763,0.168311,-403.11233,-403.102755,-403.101811,-403.145976,35.726,-1903.537883847,-1915.3049326151,-1926.566836638,-1768.4025656791 -gdb_77494,OC1C2(O)CC1(O)C2=O,2.03281,1.92647,1.2178,1.4994,61.37,-0.2368,-0.0088,0.228,1004.9643,0.109465,-494.847991,-494.838915,-494.837971,-494.881764,32.829,-1477.2672550931,-1484.903412114,-1493.200336112,-1375.1790709011 -gdb_77495,CC12CC(C)(C1O)C2O,1.93299,1.69064,1.26758,2.3982,79.18,-0.2427,0.0684,0.3111,1134.4948,0.180205,-424.184851,-424.175048,-424.174104,-424.218477,37.572,-1960.9737826171,-1973.4863120771,-1985.341212105,-1819.1925166301 -gdb_77496,CC12CC(O)(C1O)C2O,1.95871,1.7457,1.28416,2.1287,71.59,-0.2414,0.0678,0.3092,1078.6666,0.156838,-460.111973,-460.102454,-460.101509,-460.145385,36.245,-1778.9089488661,-1789.8219578851,-1800.4902383941,-1650.108334053 -gdb_77497,CC12NC(C)(C1O)C2O,1.93546,1.75039,1.2795,3.0613,76,-0.2418,0.0675,0.3094,1106.9557,0.169322,-440.229586,-440.220199,-440.219255,-440.262856,36.161,-1840.441226388,-1852.325619339,-1863.587523362,-1704.813941164 -gdb_77498,CC12OC(C)(C1O)C2O,1.92569,1.78958,1.29624,2.2951,72.19,-0.245,0.0604,0.3055,1085.9539,0.156269,-460.109457,-460.100071,-460.099127,-460.142766,35.8,-1777.3301362221,-1788.3266039381,-1798.9955119561,-1648.464887982 -gdb_77499,CC1C2(C)CC1(C)C2C,1.81761,1.67382,1.22231,0.1274,94,-0.2755,0.0879,0.3634,1241.3753,0.2272,-352.328345,-352.317958,-352.317014,-352.362595,40.042,-2323.6840247611,-2339.3855549591,-2353.612439007,-2156.0644481901 -gdb_77500,CC1C2(C)CC1(C)C2O,1.86151,1.6834,1.23858,1.5427,86.45,-0.2426,0.0725,0.315,1189.8673,0.203657,-388.256694,-388.246572,-388.245627,-388.290678,38.835,-2142.389144553,-2156.4792316391,-2169.519496168,-1987.7175886881 -gdb_77501,CC1C2(C)CC1(O)C2C,1.82842,1.70892,1.24069,1.2612,86.48,-0.2471,0.0799,0.327,1189.2708,0.203854,-388.255517,-388.245429,-388.244485,-388.289533,38.769,-2141.6505664601,-2155.7619888521,-2168.80288089,-1986.9990908831 -gdb_77502,CC1C2(C)CC1(O)C2O,1.89932,1.70819,1.27489,1.6368,78.98,-0.245,0.0713,0.3163,1131.8349,0.180417,-424.184017,-424.174256,-424.173312,-424.217663,37.439,-1960.4504401111,-1972.9893249491,-1984.8442249771,-1818.6817243041 -gdb_77503,CC1C2(C)OC1(C)C2C,1.808,1.76224,1.25459,1.7383,86.68,-0.2263,0.0882,0.3145,1193.3956,0.202482,-388.252636,-388.242366,-388.241422,-388.286798,39.052,-2139.842713031,-2153.8399287851,-2166.880820823,-1985.282853768 -gdb_77504,CC1C2(C)OC1(C)C2O,1.86903,1.76025,1.28351,1.6315,79.52,-0.2305,0.0694,0.2999,1138.5819,0.179033,-424.180468,-424.170508,-424.169564,-424.214299,37.734,-1958.2234106701,-1970.637421217,-1982.492321245,-1816.570784028 -gdb_77505,CC1C2(O)CC1(O)C2C,1.8387,1.74449,1.25862,2.3125,79,-0.2369,0.0683,0.3053,1138.4319,0.18039,-424.17938,-424.169563,-424.168618,-424.213224,37.556,-1957.5406808781,-1970.044425212,-1981.898697731,-1815.8962118531 -gdb_77506,CC1C2(O)CC1(O)C2O,1.90447,1.73837,1.29299,1.6909,71.34,-0.2416,0.0596,0.3012,1082.5272,0.156954,-460.108035,-460.098586,-460.097642,-460.141443,36.181,-1776.437818424,-1787.394753073,-1798.063661091,-1647.6346935751 -gdb_77507,CN1C2(C)CC1(C)C2O,2.0564,1.56015,1.46545,1.9585,83.91,-0.1938,0.0697,0.2635,1114.5918,0.191236,-404.281474,-404.271343,-404.270399,-404.315514,38.4,-2009.334646229,-2022.5299054811,-2034.977801514,-1861.075604835 -gdb_77508,OC1C2(O)CC1(O)C2O,1.96418,1.77544,1.30342,2.8283,63.94,-0.2398,0.0573,0.2971,1029.6906,0.133437,-496.03422,-496.025078,-496.024133,-496.067241,34.934,-1593.7850087401,-1603.156855655,-1612.639144154,-1477.8539760081 -gdb_77509,CC12CC(C)(C=C1)C2O,2.46957,1.55705,1.39917,1.4187,83.04,-0.2331,0.0037,0.2367,1079.3242,0.181753,-387.07194,-387.063216,-387.062272,-387.104339,35.279,-2026.796966681,-2039.9872058611,-2051.842105889,-1884.5017708231 -gdb_77510,CC12CC(O)(C=C1)C2O,2.4903,1.58494,1.4188,2.7511,75.58,-0.2383,-0.0018,0.2366,1027.3102,0.158082,-422.995939,-422.987496,-422.986552,-423.028047,34.175,-1842.7724223231,-1854.3612585351,-1865.0301665531,-1713.409559446 -gdb_77511,CC12NC(C)(C=C1)C2O,2.42543,1.59914,1.42745,0.447,79.35,-0.2286,-0.0012,0.2274,1053.825,0.170135,-403.110314,-403.101666,-403.100721,-403.142712,34.636,-1902.2728257031,-1914.6215753141,-1925.882851828,-1766.3543763031 -gdb_77512,CC12OC(C)(C=C1)C2O,2.39568,1.64005,1.45489,1.7367,75.68,-0.2316,0.0063,0.2379,1032.985,0.156599,-422.990953,-422.981996,-422.981051,-423.023769,34.737,-1839.6436624491,-1850.909959035,-1861.578239544,-1710.7250759441 -gdb_77513,CC1C2(C)CC1(C)C=C2,2.34534,1.71791,1.25559,0.2553,90.26,-0.2189,0.0201,0.239,1132.4474,0.20479,-351.138143,-351.128994,-351.128049,-351.170841,37.025,-2204.6731778571,-2219.3744587091,-2232.414723238,-2049.4506690901 -gdb_77514,CC1C2(C)CC1(O)C=C2,2.36948,1.75511,1.27362,1.1063,82.8,-0.2246,0.0149,0.2394,1079.6283,0.181131,-387.064053,-387.055105,-387.054161,-387.096641,35.926,-2021.8478031981,-2034.8974803621,-2046.75238039,-1879.671206541 -gdb_77515,CC1C2(C)OC1(C)C=C2,2.35182,1.82887,1.32066,1.5643,82.61,-0.2287,0.0075,0.2362,1071.7405,0.180311,-387.065251,-387.056253,-387.055309,-387.09789,35.845,-2022.59955898,-2035.6178606941,-2047.472760722,-1880.4549652821 -gdb_77516,CC1C2(O)CC1(O)C=C2,2.39488,1.79155,1.29185,2.3082,75.47,-0.2304,0.0097,0.2401,1027.7075,0.157454,-422.988534,-422.979816,-422.978872,-423.020966,34.812,-1838.1257181781,-1849.5419894151,-1860.2108974331,-1708.966168217 -gdb_77517,OC1C2(O)CC1(O)C=C2,2.46225,1.78885,1.31511,3.6842,68.76,-0.2378,0.0047,0.2425,981.7777,0.133789,-458.914097,-458.905588,-458.904643,-458.946418,33.609,-1655.0825978961,-1664.8522855171,-1674.3345740161,-1538.968332536 -gdb_77518,CC12CC(C)(CC1)C2O,2.34563,1.50498,1.37168,1.4452,84.98,-0.2442,0.0659,0.3102,1127.6756,0.205812,-388.29944,-388.290242,-388.289297,-388.33226,36.845,-2169.2126442671,-2183.8825496691,-2196.922814198,-2013.8106679261 -gdb_77519,CC12CC(C)(OC1)C2O,2.4916,1.55696,1.39801,1.4716,78.02,-0.2383,0.0813,0.3195,1072.4228,0.182044,-424.222218,-424.213452,-424.212507,-424.254714,35,-1984.4219114201,-1997.5851677131,-2009.4394402321,-1841.931560263 -gdb_77520,CC12CC(O)(CC1)C2O,2.4002,1.53384,1.39948,1.2227,77.8,-0.2491,0.074,0.3231,1070.6737,0.182371,-424.226079,-424.217204,-424.21626,-424.258577,35.584,-1986.8447236691,-1999.939581481,-2011.794481509,-1844.35562753 -gdb_77521,CC12CC(O)(CO1)C2O,2.49973,1.58783,1.41239,2.1684,71.05,-0.2361,0.0624,0.2985,1023.2086,0.157998,-460.141456,-460.132795,-460.131851,-460.173835,34.214,-1797.4097967131,-1808.861208454,-1819.530116472,-1667.960965103 -gdb_77522,CC12CCC(C)(O1)C2O,2.31892,1.8098,1.30399,1.2799,77.96,-0.2492,0.0831,0.3323,1069.9384,0.181905,-424.22684,-424.218053,-424.217108,-424.259342,35.152,-1987.3222580181,-2000.4723366221,-2012.326609141,-1844.8356719151 -gdb_77523,CC1C2(C)CC1(C)CC2,2.24284,1.6741,1.22524,0.1153,92.42,-0.2692,0.0818,0.351,1181.3038,0.229374,-352.368798,-352.359454,-352.358509,-352.401651,37.965,-2349.0686463381,-2365.4246684231,-2379.650924962,-2180.5724396941 -gdb_77524,CC1C2(C)CC1(C)OC2,2.31198,1.70523,1.24513,1.6263,85.4,-0.2293,0.0797,0.309,1135.5244,0.204938,-388.288999,-388.27976,-388.278816,-388.321922,36.732,-2162.6608227981,-2177.3050003311,-2190.345892369,-2007.323479884 -gdb_77525,CC1C2(C)CC1(O)CC2,2.26792,1.70893,1.2411,1.1982,85.05,-0.2477,0.0764,0.3241,1128.7373,0.205802,-388.295235,-388.28609,-388.285146,-388.327988,36.845,-2166.5739689221,-2181.2771323011,-2194.318024339,-2011.1299494781 -gdb_77526,CC1C2(O)CC1(C)OC2,2.33534,1.73971,1.26183,1.2406,78.09,-0.2345,0.0628,0.2973,1083.3615,0.18129,-424.213251,-424.204225,-424.203281,-424.246051,35.618,-1978.7950382171,-1991.79514217,-2003.650042198,-1836.4954497961 -gdb_77527,CC1C2(C)CCC1(C)O2,2.21385,1.58024,1.40568,1.5664,85.07,-0.2362,0.0834,0.3196,1125.9911,0.204866,-388.299756,-388.290449,-388.289505,-388.332787,36.885,-2169.4109371111,-2184.0124440321,-2197.05333607,-2014.1413651691 -gdb_77528,CC1C2(O)CC1(O)CC2,2.29339,1.74301,1.25726,2.4399,77.79,-0.2417,0.0728,0.3145,1076.919,0.182188,-424.220529,-424.211614,-424.21067,-424.253138,35.719,-1983.3620487191,-1996.431806171,-2008.286706199,-1840.942606079 -gdb_77529,OC1C2(O)CC1(O)CC2,2.39466,1.77078,1.28259,3.3964,70.43,-0.2474,0.0637,0.3111,1022.2515,0.158728,-460.145066,-460.136468,-460.135523,-460.17738,34.34,-1799.6751042031,-1811.166049011,-1821.83432952,-1670.185484508 -gdb_77530,CC12CC(C1)(C#C)C2O,3.04588,1.27341,1.06194,1.5805,84.2,-0.2421,0.0426,0.2847,1188.0559,0.157288,-385.814034,-385.805037,-385.804093,-385.847121,35.084,-1865.3012504411,-1876.5430741761,-1887.211982194,-1736.8087425471 -gdb_77531,CC12CC(C1)(C#N)C2O,3.09967,1.28346,1.07205,3.6835,78.56,-0.2774,0.0239,0.3013,1154.7891,0.147371,-401.923376,-401.914849,-401.913905,-401.956145,32.754,-1785.3101681751,-1795.9577408871,-1806.0336529,-1662.9954863861 -gdb_77532,CC12CC(N1)(C#C)C2O,3.13744,1.30632,1.09048,2.3095,80.92,-0.2435,0.0276,0.2711,1149.7104,0.146367,-401.854629,-401.846059,-401.845115,-401.887326,33.682,-1742.170806952,-1752.7913967771,-1762.86730879,-1619.810944515 -gdb_77533,CC12CC(N1)(C#N)C2N,3.06896,1.30964,1.08653,3.7526,79.3,-0.2439,0.012,0.2559,1145.1299,0.148578,-398.07861,-398.070114,-398.06917,-398.111328,32.841,-1721.8457904421,-1732.512188424,-1742.588100437,-1599.1389155281 -gdb_77534,CC12CC(N1)(C#N)C2O,3.12825,1.31302,1.0945,4.9695,75.16,-0.2702,0.0066,0.2767,1123.2237,0.13611,-417.959554,-417.95134,-417.950396,-417.992089,31.592,-1659.4080174331,-1669.3628202091,-1678.8457362171,-1543.3238725051 -gdb_77535,CC12CC(O1)(C#C)C2O,3.15372,1.33636,1.11307,1.6744,77.11,-0.2491,0.0123,0.2613,1121.1536,0.133123,-421.733071,-421.724492,-421.723547,-421.765795,33.376,-1678.1630064251,-1687.889395925,-1697.371684424,-1562.5576508641 -gdb_77536,CC12CC(O1)(C#N)C2N,3.08507,1.34005,1.10873,3.9431,75.44,-0.2497,-0.0024,0.2472,1117.0071,0.135278,-417.956175,-417.947671,-417.946727,-417.98891,32.561,-1657.287664522,-1667.060489688,-1676.5434056961,-1541.329021394 -gdb_77537,CC12CC(O1)(C#N)C2O,3.14251,1.34322,1.11666,4.7637,71.41,-0.2756,-0.0092,0.2665,1095.5988,0.122782,-437.836123,-437.82789,-437.826945,-437.868687,31.336,-1594.2248925491,-1603.2792199101,-1612.1685124041,-1484.8965095151 -gdb_77538,CC1C2(C)CC1(C2)C#C,2.92955,1.27446,1.05088,0.9182,91.38,-0.2515,0.0483,0.2997,1233.5147,0.180948,-349.886872,-349.877634,-349.87669,-349.920183,36.225,-2047.340983832,-2060.2093108951,-2072.064210923,-1905.8740998541 -gdb_77539,CC1C2(C)CC1(C2)C#N,2.92161,1.28159,1.05518,4.5669,85.48,-0.2974,0.0286,0.326,1205.8577,0.17084,-365.994635,-365.98577,-365.984826,-366.027763,34.07,-1966.3590648551,-1978.5722725221,-1989.834176545,-1831.1547206971 -gdb_77540,CC1C2(C)CC1(N2)C#N,2.87458,1.31064,1.06632,4.8433,81.98,-0.2563,0.012,0.2683,1182.8402,0.159113,-382.027644,-382.01884,-382.017896,-382.060765,33.511,-1838.4683380921,-1849.8306435551,-1860.499551573,-1709.6369753381 -gdb_77541,CC1C2(C)CC1(O2)C#C,2.85136,1.33069,1.07436,2.0587,83.97,-0.2352,0.0194,0.2546,1188.7492,0.156097,-385.800996,-385.791835,-385.790891,-385.834318,35.284,-1857.1197880991,-1868.2587003581,-1878.927608376,-1728.7747448201 -gdb_77542,CC1C2(C)CC1(O2)C#N,2.84476,1.33794,1.07856,5.0304,78.18,-0.2582,-0.002,0.2561,1162.189,0.145794,-401.905155,-401.896343,-401.895399,-401.938305,33.242,-1773.876326686,-1784.3450593331,-1794.420971346,-1651.8007258261 -gdb_77543,CC1C2(O)CC1(C2)C#C,2.96493,1.2934,1.06417,1.0869,83.7,-0.2488,0.0457,0.2945,1175.8658,0.1575,-385.813561,-385.804641,-385.803697,-385.846578,35.002,-1865.004438684,-1876.294580612,-1886.96348863,-1736.46800516 -gdb_77544,CC1C2(O)CC1(C2)C#N,2.95813,1.30103,1.06899,4.1056,78.04,-0.2786,0.0257,0.3043,1148.2507,0.147377,-401.920838,-401.912302,-401.911358,-401.953659,32.823,-1783.7175503331,-1794.359475464,-1804.435387477,-1661.435499012 -gdb_77545,CN1C2(C)CC1(C2)C#N,3.13703,1.31434,1.10223,4.5814,82.35,-0.2344,0.0122,0.2466,1153.3001,0.158477,-382.017478,-382.008709,-382.007765,-382.050448,33.58,-1832.089081598,-1843.4733498761,-1854.142257894,-1703.1629649851 -gdb_77546,NC1C2(O)CC1(C2)C#N,3.01699,1.302,1.07562,5.2347,74.58,-0.2449,0.0291,0.274,1123.5823,0.136383,-417.965559,-417.957054,-417.95611,-417.998381,32.588,-1663.176208978,-1672.948406635,-1682.431322643,-1547.272159133 -gdb_77547,OC1C2(O)CC1(C2)C#C,3.0788,1.2922,1.07464,2.6228,76.54,-0.2424,0.0429,0.2853,1131.4897,0.133753,-421.739247,-421.730537,-421.729593,-421.772087,33.907,-1682.038502009,-1691.68268783,-1701.165603838,-1566.505937492 -gdb_77548,OC1C2(O)CC1(C2)C#N,3.07696,1.2993,1.07972,5.0762,70.97,-0.2738,0.0231,0.2969,1103.7751,0.123642,-437.845878,-437.837561,-437.836616,-437.878512,31.702,-1600.3462428441,-1609.347859449,-1618.237151943,-1491.06178544 -gdb_77549,CC12CC(C1)(C=O)C2O,3.04203,1.33004,1.09927,2.3178,77.38,-0.2504,-0.0342,0.2162,1148.0297,0.157735,-422.991497,-422.982605,-422.981661,-423.025079,33.503,-1839.9850273451,-1851.2921120161,-1861.961020034,-1711.5471127341 -gdb_77550,CC12CC(N1)(C=O)C2O,2.97966,1.28984,1.07668,3.0693,74.63,-0.2466,-0.0379,0.2087,1154.7735,0.146321,-439.029961,-439.021331,-439.020387,-439.063247,32.557,-1715.5173621771,-1726.099673953,-1736.1755859661,-1593.271078869 -gdb_77551,CC12CC(O1)(C=O)C2O,3.02878,1.30938,1.09919,2.7986,70.71,-0.2537,-0.0433,0.2104,1127.3844,0.132892,-458.908313,-458.899605,-458.898661,-458.941845,32.353,-1651.4530858401,-1661.09789917,-1670.5808151781,-1536.098733879 -gdb_77552,CC1C2(C)CC1(C2)C=O,2.77617,1.26472,1.06318,3.0281,84.93,-0.242,-0.0245,0.2175,1228.2066,0.180941,-387.061702,-387.052402,-387.051458,-387.095713,35.03,-2020.3725295391,-2033.2013235351,-2045.056223563,-1879.0888781891 -gdb_77553,CC1C2(C)CC1(O2)C=O,2.80248,1.32807,1.08116,2.7902,77.37,-0.2455,-0.0373,0.2082,1177.1595,0.155798,-422.977083,-422.967725,-422.966781,-423.011488,34.306,-1830.9401126191,-1841.9547780961,-1852.6236861141,-1703.0186379151 -gdb_77554,CC1C2(O)CC1(C2)C=O,2.81357,1.28007,1.0741,2.2373,77.57,-0.2493,-0.0273,0.222,1171.6498,0.157468,-422.989032,-422.980024,-422.97908,-423.022775,33.818,-1838.4382176601,-1849.672511287,-1860.341419305,-1710.1013319981 -gdb_77555,CN1C2(C)CC1(C2)C=O,3.02928,1.34719,1.11821,3.3559,81.66,-0.2192,-0.0302,0.189,1156.452,0.168654,-403.086898,-403.077757,-403.076812,-403.120441,34.518,-1887.5790749591,-1899.6184626331,-1910.879739147,-1752.3791233641 -gdb_77556,OC1C2(O)CC1(C2)C=O,2.9184,1.28395,1.09065,3.0263,70.59,-0.2497,-0.0294,0.2203,1123.0716,0.133843,-458.915407,-458.906679,-458.905735,-458.948794,32.643,-1655.9046346861,-1665.536897836,-1675.019813844,-1540.4592939201 -gdb_77557,CC1(C)C2CC2(O)C1O,2.28883,1.43945,1.30621,2.6287,78.36,-0.2341,0.0657,0.2998,1128.012,0.17999,-424.196664,-424.186991,-424.186047,-424.230086,37.761,-1968.3865464341,-1980.9806520641,-1992.835552092,-1826.477268611 -gdb_77558,CC1(O)C2CC2(O)C1O,2.33948,1.44927,1.31638,2.3321,71.31,-0.238,0.0691,0.3071,1083.3423,0.156342,-460.12514,-460.115696,-460.114751,-460.158432,36.613,-1787.1713598691,-1798.1314320631,-1808.7997125721,-1658.295443976 -gdb_77559,CC12CC1C(C)(C)C2O,2.25703,1.42956,1.29943,1.2226,85.75,-0.2411,0.0708,0.3119,1177.589,0.203517,-388.274646,-388.264586,-388.263642,-388.308472,39.028,-2153.6541861211,-2167.7831787651,-2180.824070803,-1998.8834838341 -gdb_77560,CC12CC1C(C)(O)C2O,2.33528,1.44188,1.31588,1.8844,78.43,-0.2461,0.0636,0.3097,1128.7133,0.180363,-424.207851,-424.198241,-424.197297,-424.24141,37.35,-1975.4064896171,-1988.0401283141,-1999.895028342,-1833.583180527 -gdb_77561,CC12CN1C(C)(C)C2O,2.235,1.50083,1.34123,1.7309,82.16,-0.2251,0.0651,0.2903,1137.8036,0.191728,-404.316743,-404.30677,-404.305826,-404.350561,38.304,-2031.46626115,-2044.760666824,-2057.208562857,-1883.0679127581 -gdb_77562,CC12NC1C(C)(C)C2O,2.32533,1.44299,1.30626,2.661,82.1,-0.2314,0.0751,0.3066,1151.9995,0.19271,-404.319689,-404.310019,-404.309074,-404.353165,37.729,-2033.314902664,-2046.7994435651,-2059.246712089,-1884.701946194 -gdb_77563,CC12NC1C(C)(O)C2O,2.41908,1.45316,1.31588,3.2301,74.77,-0.2371,0.0692,0.3063,1105.8168,0.169572,-440.251052,-440.241911,-440.240967,-440.284058,35.825,-1853.9113345821,-1865.9500947471,-1877.21199877,-1718.1183869821 -gdb_77564,CC12OC1C(C)(C)C2O,2.3664,1.44731,1.3077,1.9152,78.14,-0.243,0.0832,0.3262,1134.9663,0.179718,-424.204118,-424.194423,-424.193479,-424.23774,37.221,-1973.0639985201,-1985.6442989521,-1997.49919898,-1831.280222497 -gdb_77565,CC12OC1C(C)(O)C2O,2.45824,1.49056,1.31484,2.5572,70.67,-0.2468,0.0729,0.3197,1081.1546,0.156475,-460.13293,-460.123742,-460.122798,-460.166057,35.458,-1792.0596549791,-1803.180369477,-1813.849277495,-1663.0802001011 -gdb_77566,CC1C2(C)CC2C1(C)C,2.17645,1.41191,1.27675,0.2644,92.64,-0.2409,0.0816,0.3225,1229.6512,0.227042,-352.347041,-352.336769,-352.335825,-352.380977,40.255,-2335.415933025,-2351.1896267581,-2365.416510806,-2167.599318628 -gdb_77567,CC1C2(C)CC2C1(C)O,2.21858,1.42849,1.27687,1.1725,85.6,-0.2367,0.0737,0.3104,1186.5008,0.20334,-388.274753,-388.264745,-388.2638,-388.308455,39.148,-2153.721329584,-2167.8829526961,-2180.923217225,-1998.8728161811 -gdb_77568,CC1C2(C)NC2C1(C)O,2.28092,1.44087,1.28316,0.7997,82.32,-0.2224,0.078,0.3004,1161.8667,0.191845,-404.316896,-404.306989,-404.306045,-404.350557,38.435,-2031.562270027,-2044.898091295,-2057.345987328,-1883.065402722 -gdb_77569,CC1C2(C)OC2C1(C)C,2.28057,1.43278,1.28475,1.7422,85.35,-0.2418,0.0851,0.3269,1186.2511,0.20272,-388.275992,-388.265891,-388.264947,-388.309885,38.886,-2154.498813235,-2168.6020780101,-2181.642970048,-1999.7701540511 -gdb_77570,CC1C2(C)OC2C1(C)O,2.3259,1.45013,1.28491,1.7122,78.28,-0.2457,0.0712,0.317,1142.4945,0.178974,-424.202609,-424.192736,-424.191791,-424.23634,37.796,-1972.1170874391,-1984.5856912691,-1996.4399637881,-1830.401709897 -gdb_77571,CC1C2(O)CC2C1(C)C,2.1991,1.42894,1.2859,1.1419,85.23,-0.245,0.0768,0.3218,1179.0065,0.203394,-388.269891,-388.259896,-388.258951,-388.303553,39.156,-2150.670380826,-2164.8401615551,-2177.880426084,-1995.796767063 -gdb_77572,CC1C2(O)CC2C1(C)O,2.24306,1.44441,1.28414,2.3965,78.18,-0.2419,0.0699,0.3118,1136.613,0.179459,-424.197053,-424.18724,-424.186296,-424.230613,38.147,-1968.6306474351,-1981.136901805,-1992.991801833,-1826.807965854 -gdb_77573,CC12CC1C1(CC1)C2O,2.65791,1.40777,1.20395,1.5346,83.29,-0.2425,0.0728,0.3153,1152.5746,0.181706,-387.050769,-387.041832,-387.040888,-387.083786,35.142,-2013.5119736421,-2026.5685534051,-2038.423453433,-1871.604578346 -gdb_77574,CC12CC1C1(CN1)C2O,2.7901,1.42203,1.23137,2.7959,79.59,-0.2418,0.0776,0.3194,1114.6834,0.170895,-403.095282,-403.086699,-403.085755,-403.128031,33.773,-1892.8401104151,-1905.2296481111,-1916.491552134,-1757.1419166741 -gdb_77575,CC12CC1C1(CO1)C2O,2.8362,1.43052,1.23308,2.2924,75.78,-0.2523,0.0763,0.3286,1095.245,0.158004,-422.976785,-422.968218,-422.967274,-423.009614,33.196,-1830.7531149371,-1842.2641400331,-1852.933048051,-1701.8426860491 -gdb_77576,CC12CN1C1(CC1)C2O,2.63815,1.48054,1.2548,2.0933,79.91,-0.2342,0.064,0.2982,1108.4695,0.16965,-403.090065,-403.081181,-403.080237,-403.12308,34.474,-1889.566395962,-1901.7670534491,-1913.028957472,-1754.0351196151 -gdb_77577,CC12NC1C1(CC1)C2O,2.76702,1.40376,1.22361,2.6267,80,-0.2288,0.0741,0.3028,1127.129,0.170654,-403.092273,-403.083654,-403.08271,-403.125066,33.925,-1890.951935834,-1903.3188832061,-1914.580787229,-1755.281352489 -gdb_77578,CC12NC1C1(CN1)C2O,2.80627,1.41982,1.22266,3.9289,76.42,-0.225,0.0688,0.2937,1103.9722,0.159191,-419.132136,-419.123532,-419.122588,-419.165103,33.246,-1767.362155757,-1778.8493355111,-1789.518243529,-1638.178132945 -gdb_77579,CC12NC1C1(CO1)C2O,2.84898,1.42168,1.23134,3.9014,72.52,-0.2339,0.0615,0.2954,1083.5481,0.146654,-439.013917,-439.005532,-439.004588,-439.046631,32.278,-1705.449607781,-1716.1856592621,-1726.261571275,-1582.844389325 -gdb_77580,CC12OC1C1(CC1)C2O,2.83238,1.40996,1.21987,1.9208,76.05,-0.2439,0.0857,0.3296,1110.5527,0.157745,-422.976593,-422.967996,-422.967052,-423.009447,33.352,-1830.6326332091,-1842.1248330351,-1852.793741053,-1701.7378920461 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-gdb_77693,CC1C2(CC2)CC1(C)C,2.44295,1.29642,1.14287,0.1803,92.94,-0.2565,0.0813,0.3378,1275.6478,0.227387,-352.346149,-352.336109,-352.335165,-352.38025,39.644,-2334.8561949971,-2350.7754708181,-2365.002354866,-2167.143119585 -gdb_77694,CC1C2(CC2)CC1(C)O,2.49454,1.30601,1.15108,1.2642,85.83,-0.2489,0.0761,0.3251,1225.8507,0.203827,-388.274976,-388.265212,-388.264268,-388.308759,38.487,-2153.861264091,-2168.1759993991,-2181.216891437,-1999.0635789171 -gdb_77695,CC1C2(CC2)OC1(C)C,2.42307,1.3784,1.17246,1.6056,85.82,-0.2201,0.0814,0.3015,1222.0781,0.203006,-388.276641,-388.266707,-388.265763,-388.311078,38.43,-2154.906066576,-2169.1141253541,-2182.155017392,-2000.5187722881 -gdb_77696,CC1C2(CN2)CC1(C)O,2.53539,1.32275,1.1642,0.7468,82.19,-0.2356,0.0684,0.304,1195.0351,0.192582,-404.316957,-404.30732,-404.306376,-404.350681,37.607,-2031.600548076,-2045.1057967741,-2057.553692807,-1883.143213838 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-gdb_77701,CC1C2(CC2)OC13CC3,2.91218,1.34705,1.10115,1.5471,83.36,-0.2133,0.0787,0.292,1196.9107,0.18078,-387.045546,-387.03668,-387.035736,-387.079025,34.75,-2010.2344941351,-2023.3356270371,-2035.190527065,-1868.6170079971 -gdb_77702,CC1C2(CO2)CC11CO1,3.09359,1.29904,1.07582,0.6313,75.62,-0.2574,0.0573,0.3147,1162.5951,0.157223,-422.972187,-422.963589,-422.962645,-423.005631,32.697,-1827.8678285551,-1839.359400872,-1850.0283088901,-1699.343317702 -gdb_77703,C1CC12CC3(C2O)CC3,3.03404,1.29178,1.08715,1.4331,83.59,-0.2483,0.0777,0.326,1199.6928,0.182237,-387.049633,-387.040953,-387.040009,-387.082802,34.426,-2012.799123418,-2026.0169729941,-2037.871873022,-1870.9871094901 -gdb_77704,OC1C2(CC2)CC11CN1,3.05381,1.29975,1.09051,1.3635,79.9,-0.24,0.0687,0.3087,1174.1994,0.171119,-403.091496,-403.083001,-403.082057,-403.124452,33.466,-1890.4643613411,-1902.9091198291,-1914.171023852,-1754.8960619631 -gdb_77705,OC1C2(CC2)CC11CO1,3.06234,1.3121,1.09654,0.8041,76.2,-0.2444,0.0548,0.2992,1152.4774,0.157878,-422.972094,-422.963475,-422.962531,-423.005259,33.08,-1827.8094702181,-1839.2878648461,-1849.956772864,-1699.1098843541 -gdb_77706,C1CC12C(C3(O2)CC3)O,3.01899,1.35757,1.11918,0.4241,76.52,-0.2233,0.0747,0.298,1147.1442,0.157584,-422.971685,-422.963159,-422.962215,-423.004763,33.319,-1827.552819037,-1839.089572002,-1849.75848002,-1698.7986398901 -gdb_77707,OC1C2(CN2)CC11CN1,3.14599,1.30582,1.09323,1.041,76.36,-0.2439,0.0533,0.2971,1149.0183,0.159873,-419.132634,-419.124294,-419.12335,-419.165582,32.518,-1767.674655239,-1779.3274973691,-1789.996405387,-1638.478709756 -gdb_77708,OC1C2(CN2)CC11CO1,3.16278,1.30718,1.09076,0.9738,72.44,-0.2502,0.0451,0.2953,1132.7194,0.147009,-439.014434,-439.006174,-439.00523,-439.047292,31.861,-1705.774029934,-1716.58852004,-1726.664432053,-1583.259172774 -gdb_77709,OC1C2(CO2)CC11CO1,3.20122,1.34244,1.12527,2.2522,68.63,-0.2492,0.0473,0.2965,1093.6137,0.134295,-458.897646,-458.889579,-458.888635,-458.930244,31.003,-1644.7594473371,-1654.806493936,-1664.289409944,-1528.8190019701 -gdb_77710,CC1C23CC=CC12CO3,2.28906,1.97375,1.58547,1.6227,79.18,-0.2208,0.0092,0.2299,958.9689,0.160261,-385.840119,-385.832618,-385.831674,-385.871505,30.388,-1881.6698227061,-1893.8503999051,-1904.519307923,-1752.1099220031 -gdb_77711,CC1C23CCC12C=CC3,2.67081,1.60577,1.49728,0.1754,87.08,-0.2117,0.022,0.2338,1034.2054,0.184289,-349.928173,-349.920395,-349.919451,-349.959765,31.998,-2073.2577330411,-2087.0422232441,-2098.897123272,-1930.7121610921 -gdb_77712,CC1C23CCC12N=CO3,2.77182,1.7272,1.56851,1.4057,74.31,-0.2217,0.0104,0.2321,948.8079,0.148854,-401.907356,-401.900011,-401.899067,-401.938652,29.477,-1775.2574739951,-1786.6467623451,-1796.722674358,-1652.0184714491 -gdb_77713,CC1C23COC12C=CC3,2.8397,1.62531,1.52322,1.8335,79.52,-0.2205,0.0082,0.2286,987.4346,0.160303,-385.841491,-385.83398,-385.833036,-385.872928,30.344,-1882.5307650541,-1894.7050671631,-1905.373975181,-1753.00286731 -gdb_77714,OC1C23CC=CC12CO3,2.40301,1.97091,1.62544,2.4129,71.82,-0.2212,-0.0049,0.2163,904.5914,0.136558,-421.761337,-421.754111,-421.753167,-421.792484,29.167,-1695.9001758191,-1706.4755849961,-1715.958501004,-1579.305238565 -gdb_77715,OC1C23CCC12C=CC3,2.76426,1.62067,1.5334,1.167,79.79,-0.2116,0.0181,0.2298,978.3274,0.160862,-385.8531,-385.845648,-385.844704,-385.88437,30.685,-1889.815517035,-1902.026842175,-1912.695750193,-1760.1828252881 -gdb_77716,OC1C23CCC12N=CN3,2.86356,1.71085,1.59359,1.689,71.39,-0.2108,0.0219,0.2327,914.4229,0.137209,-417.95498,-417.947328,-417.946384,-417.986602,30.075,-1656.537791267,-1666.8452541011,-1676.328170109,-1539.880730622 -gdb_77717,OC1C23CCC12N=CO3,2.85728,1.74774,1.60651,2.0785,67.01,-0.2243,0.0046,0.2289,894.0543,0.125308,-437.829544,-437.8225,-437.821556,-437.860549,28.223,-1590.0965108381,-1599.8969464,-1608.786866403,-1479.7898412731 -gdb_77718,OC1C23COC12C=CC3,2.96486,1.63166,1.55448,2.0781,71.77,-0.2293,0,0.2293,932.6442,0.137089,-421.765041,-421.757993,-421.757048,-421.796041,28.751,-1698.2244691551,-1708.9115749341,-1718.393863433,-1581.537288078 -gdb_77719,CC1C23CCC12CCC3,2.50077,1.55227,1.43718,0.3176,88.66,-0.2172,0.0851,0.3024,1095.8043,0.208353,-351.137876,-351.129776,-351.128832,-351.16976,33.486,-2204.5056329541,-2219.8651707471,-2232.906062785,-2048.7723318611 -gdb_77720,CC1C23CCC12COC3,2.57995,1.59658,1.4495,1.497,81.53,-0.2285,0.0803,0.3088,1044.6732,0.184546,-387.057158,-387.049299,-387.048355,-387.088943,31.749,-2017.5211286431,-2031.2541631081,-2043.109063136,-1874.840642259 -gdb_77721,CC1C23CCC12OCC3,2.56518,1.60623,1.47238,1.2868,81.28,-0.2085,0.0826,0.291,1044.2291,0.183972,-387.052218,-387.044234,-387.04329,-387.084147,32.18,-2014.421234183,-2028.0758300231,-2039.930730051,-1871.831109095 -gdb_77722,CC1C23CCC12OCO3,2.74419,1.63716,1.50938,1.1605,73.89,-0.2231,0.0716,0.2948,990.0653,0.159413,-422.96934,-422.961549,-422.960605,-423.001166,30.842,-1826.0813104321,-1838.0792825121,-1848.74819053,-1696.5414900171 -gdb_77723,CC1C23COC12CCC3,2.63878,1.57408,1.4627,1.7323,81.21,-0.2211,0.0678,0.2889,1047.4551,0.184331,-387.052812,-387.044947,-387.044003,-387.084585,31.914,-2014.7939745291,-2028.52324394,-2040.378143968,-1872.105958037 -gdb_77724,CC1C23CCOC12CO3,2.20831,1.99758,1.56418,1.0566,73.83,-0.2244,0.0513,0.2757,964.3397,0.159668,-422.96324,-422.955446,-422.954502,-422.995193,30.639,-1822.2535055321,-1834.2495950851,-1844.918503103,-1692.79337876 -gdb_77725,CC1C23COC12COC3,2.73013,1.61435,1.47358,1.2286,74.18,-0.2342,0.0508,0.285,997.9466,0.160507,-422.96966,-422.962035,-422.96109,-423.00134,30.177,-1826.282113312,-1838.384251886,-1849.0525323951,-1696.6506765831 -gdb_77726,CN1C23CCC12COC3,2.65202,1.63783,1.50801,2.5029,78.72,-0.2262,0.0698,0.296,1007.4024,0.172242,-403.088523,-403.08072,-403.079776,-403.120294,31.11,-1888.598777084,-1901.4777718,-1912.739675823,-1752.286879541 -gdb_77727,OC1C23CCC12CCC3,2.60296,1.55541,1.46836,1.4714,81.16,-0.2169,0.0728,0.2897,1040.8188,0.184702,-387.061777,-387.05392,-387.052976,-387.09345,32.31,-2020.4195927141,-2034.1538821971,-2046.008782225,-1877.668825322 -gdb_77728,OC1C23CCC12COC3,2.68729,1.59975,1.48091,1.4904,74.13,-0.2278,0.0661,0.294,989.8756,0.160907,-422.980548,-422.972938,-422.971994,-423.012116,30.563,-1833.1144313041,-1845.225982513,-1855.894890531,-1703.4127135671 -gdb_77729,OC1C23CCC12OCC3,2.74515,1.58427,1.49937,0.613,73.9,-0.2165,0.0664,0.2829,989.3941,0.160283,-422.976135,-422.968413,-422.967469,-423.00789,30.949,-1830.3452340871,-1842.3865042881,-1853.055412306,-1700.7608605331 -gdb_77730,OC1C23CCC12OCO3,2.81203,1.65923,1.54187,1.3518,66.57,-0.2254,0.0609,0.2863,934.7419,0.13611,-458.892341,-458.884908,-458.883964,-458.923805,29.462,-1641.4305120921,-1651.875399397,-1661.358315405,-1524.7784715191 -gdb_77731,OC1C23CCOC12CN3,2.32074,1.97246,1.61277,0.8994,70.28,-0.2179,0.0558,0.2738,924.042,0.1492,-439.012038,-439.004628,-439.003684,-439.043501,29.862,-1704.2705183701,-1715.618391126,-1725.694303139,-1580.8802861551 -gdb_77732,OC1C23COC12CCC3,2.76001,1.57546,1.49216,2.1416,73.37,-0.2327,0.0507,0.2834,992.3926,0.160991,-422.97575,-422.968315,-422.967371,-423.007128,30.392,-1830.1036431221,-1842.3250084061,-1852.993916424,-1700.282698675 -gdb_77733,OC1C23CCOC12CO3,2.31948,2.00932,1.61414,1.8819,66.33,-0.2265,0.0404,0.2669,905.33,0.136385,-458.885247,-458.877914,-458.87697,-458.916711,29.105,-1636.9789632461,-1647.486601451,-1656.969517459,-1520.326922673 -gdb_77734,OC1C23COC12COC3,2.85862,1.61288,1.50126,1.3552,66.49,-0.2455,0.0358,0.2813,943.9816,0.137073,-458.891493,-458.884258,-458.883314,-458.92282,28.733,-1640.8983844601,-1651.467518547,-1660.950434555,-1524.160375154 -gdb_77735,CC12C3CC=C(C13)C2O,2.33454,1.98921,1.36443,1.7578,82.55,-0.2124,-0.0338,0.1786,999.6879,0.159009,-385.796476,-385.788673,-385.787729,-385.828166,31.665,-1854.283447419,-1866.2745169001,-1876.943424918,-1724.9143094521 -gdb_77736,CC12C3CN=C(C1O)N23,2.41795,2.11402,1.38908,2.4498,73.68,-0.2494,-0.0493,0.2001,948.0023,0.136382,-417.915106,-417.907724,-417.90678,-417.946564,29.292,-1631.516497401,-1641.993387665,-1651.4763036731,-1514.7565252801 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-gdb_77741,OC1C2=CCC3C2C13O,2.36362,2.03103,1.38933,1.1858,75.38,-0.2075,-0.0301,0.1775,949.5138,0.135047,-421.717765,-421.709963,-421.709018,-421.749629,30.864,-1668.5583536711,-1678.7723176641,-1688.254606163,-1552.4133403701 -gdb_77742,CC12C(O)C1C(=O)C2O,2.07451,1.5214,1.48941,4.0804,69.27,-0.2306,-0.0175,0.2131,1033.1102,0.134327,-458.948773,-458.940104,-458.93916,-458.981698,32.931,-1676.8420999801,-1686.5113861611,-1695.9943021691,-1561.106850056 -gdb_77743,CC1C(=O)C2C(O)C12C,1.9793,1.51246,1.43515,3.0677,76.68,-0.2339,-0.0071,0.2268,1092.0671,0.156988,-423.021834,-423.012505,-423.011561,-423.055418,34.945,-1859.0217678781,-1870.054631116,-1880.723539134,-1730.585108285 -gdb_77744,CC1C(=O)C2C(O)C12O,1.99722,1.54045,1.43073,3.7022,70.03,-0.2365,-0.0092,0.2273,1046.3652,0.133215,-458.943452,-458.934378,-458.933433,-458.976795,33.882,-1673.5031245911,-1682.918269627,-1692.400558126,-1558.030173429 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-gdb_77749,CC1C2C(=O)C(O)C12O,2.00134,1.53718,1.43316,2.5831,69.39,-0.2325,-0.0182,0.2143,1046.041,0.133153,-458.941877,-458.932644,-458.9317,-458.97551,33.94,-1672.5147979161,-1681.830169021,-1691.313085029,-1557.223824364 -gdb_77750,CC1C2C(=O)N(C)C12C,1.97398,1.61923,1.38568,3.9033,80.4,-0.2278,0.0199,0.2477,1106.7136,0.169314,-403.154245,-403.144683,-403.143739,-403.188137,35.209,-1929.8399235821,-1941.615129967,-1952.87703399,-1794.858972628 -gdb_77751,CC1N2C(=N)C(O)C12C,1.98547,1.60629,1.42364,3.3028,77.24,-0.2387,0.001,0.2397,1078.814,0.157798,-419.168276,-419.158946,-419.158001,-419.201826,34.931,-1790.040331017,-1801.0719392371,-1811.740219746,-1661.222145952 -gdb_77752,CC1N2C(=O)C(C)C12C,1.92684,1.59526,1.41436,4.0908,79.34,-0.2371,-0.0047,0.2324,1109.8587,0.16893,-403.145543,-403.136018,-403.135074,-403.17932,35.413,-1924.379340264,-1936.177764482,-1947.439668505,-1789.326225775 -gdb_77753,CC1N2C(=O)C(O)C12C,2.01177,1.59603,1.46582,3.0384,72.5,-0.2362,-0.0136,0.2226,1053.0843,0.145297,-439.069102,-439.059803,-439.058859,-439.102691,34.21,-1740.078691946,-1750.241200201,-1760.317112214,-1618.022543865 -gdb_77754,CN1C(=O)C2C(O)C12C,2.07629,1.6311,1.44153,3.3285,73.16,-0.2318,0.0145,0.2462,1045.2428,0.14584,-439.078808,-439.069565,-439.06862,-439.112388,33.871,-1746.1692943,-1756.366943059,-1766.442227563,-1624.107498638 -gdb_77755,CN1C2C(=O)C(O)C12C,2.08272,1.54491,1.44985,1.6757,73.5,-0.2248,-0.0263,0.1985,1055.6863,0.1448,-439.049458,-439.040081,-439.039136,-439.083274,34.273,-1727.7519051501,-1737.865467703,-1747.940752207,-1605.838201612 -gdb_77756,CC1(C)C2C(O)C1C2=O,2.25178,1.78668,1.15632,2.6543,76.2,-0.2369,0.0027,0.2396,1087.9779,0.157181,-422.983124,-422.974186,-422.973242,-423.016016,34.614,-1834.730894488,-1846.009113745,-1856.6780217631,-1705.859998667 -gdb_77757,CC1(O)C2C(O)C1C2=O,2.32104,1.81298,1.18038,3.5231,69.14,-0.2358,0.0062,0.242,1036.4969,0.133548,-458.914396,-458.905823,-458.904879,-458.946832,33.404,-1655.2702230871,-1664.9997501321,-1674.48266614,-1539.228121262 -gdb_77758,CC1C2C(=O)C1C2(C)C,2.42125,1.62381,1.12818,3.0555,83.45,-0.2361,0.0157,0.2519,1158.3656,0.180717,-387.065974,-387.056748,-387.055804,-387.099141,35.819,-2023.053247987,-2035.9284776491,-2047.783377677,-1881.239979041 -gdb_77759,CC1C2C(=O)C1C2(C)O,2.48505,1.64467,1.14769,4.0913,76.25,-0.2354,0.019,0.2544,1107.7356,0.157074,-422.99549,-422.986591,-422.985647,-423.028274,34.626,-1842.4906707821,-1853.79336289,-1864.462270908,-1713.552003989 -gdb_77760,CN1C2C(=O)C1C2(C)C,2.11268,1.85073,1.14029,3.6582,81.07,-0.2177,0.0118,0.2295,1127.4737,0.167835,-403.072236,-403.062693,-403.061749,-403.106497,35.607,-1878.378538001,-1890.1656670571,-1901.42757108,-1743.629137868 -gdb_77761,CN1C2C(=O)C1C2(C)O,2.16746,1.87488,1.16115,4.6149,74.18,-0.2233,0.0113,0.2346,1077.9258,0.144078,-439.002808,-438.993589,-438.992645,-439.036567,34.471,-1698.4786103001,-1708.691319275,-1718.767231288,-1576.529138749 -gdb_77762,CC1C2C(=O)C1C21CC1,2.74615,1.51389,1.13572,3.0114,81.13,-0.2383,0.0144,0.2527,1124.832,0.158583,-385.840266,-385.832147,-385.831203,-385.872601,32.01,-1881.762066529,-1893.5548431661,-1904.223751184,-1752.797671867 -gdb_77763,CC1C2C(=O)C1C21CN1,2.80759,1.51797,1.14507,3.6824,77.29,-0.2429,0.0088,0.2517,1098.2026,0.147416,-401.881589,-401.873653,-401.872709,-401.913777,31.089,-1759.0884495921,-1770.106880123,-1780.182792136,-1636.409185074 -gdb_77764,CC1C2C(=O)C1C21CO1,2.86419,1.51717,1.15122,4.1975,73.28,-0.2474,0.0037,0.2511,1077.7044,0.134749,-421.764393,-421.756582,-421.755637,-421.79649,30.32,-1697.8178433231,-1708.026159735,-1717.508448234,-1581.819039619 -gdb_77765,CN1C2C(=O)C1C21CC1,2.19971,1.89779,1.18553,3.6575,77.77,-0.2261,0.0023,0.2284,1064.4316,0.146294,-401.853671,-401.845603,-401.844659,-401.885964,31.499,-1741.56965333,-1752.505252673,-1762.581164686,-1618.956277257 -gdb_77766,CN1C2C(=O)C1C21CN1,2.22615,1.91325,1.19582,4.0263,74.06,-0.2368,-0.005,0.2318,1039.4535,0.134993,-417.895257,-417.887331,-417.886387,-417.927479,30.622,-1619.0610712601,-1629.196596628,-1638.679512636,-1502.780516015 -gdb_77767,CN1C2C(=O)C1C21CO1,2.24536,1.92179,1.20199,4.356,70.12,-0.2458,-0.0116,0.2342,1020.7544,0.122258,-437.778012,-437.770192,-437.769248,-437.810181,29.871,-1557.75971705,-1567.073205628,-1575.963125631,-1448.183467961 -gdb_77768,OC1C2C(=O)C1C21CC1,2.78009,1.54344,1.15383,3.9453,73.65,-0.2391,0.0151,0.2542,1068.2104,0.135024,-421.764594,-421.756765,-421.755821,-421.796664,30.768,-1697.943972632,-1708.140993882,-1717.6239098901,-1581.928226185 -gdb_77769,OC1C2C(=O)C1C21CN1,2.84711,1.54707,1.16367,4.7635,69.88,-0.2438,0.0094,0.2532,1041.8245,0.123818,-437.804917,-437.797274,-437.79633,-437.836836,29.852,-1574.6428466951,-1584.067404366,-1592.957324369,-1464.909720356 -gdb_77770,OC1C2C(=O)C1C21CO1,2.90906,1.54594,1.17057,4.8928,65.94,-0.2483,0.0042,0.2525,1021.2657,0.111096,-457.686907,-457.679384,-457.67844,-457.71874,29.103,-1512.8614481001,-1521.472754107,-1529.769678105,-1409.8119201201 -gdb_77771,CC12C=CC(=O)C1C2O,2.45081,1.5325,1.33367,3.715,75.05,-0.24,-0.0601,0.1799,1038.6053,0.13536,-421.841146,-421.833011,-421.832067,-421.873469,31.474,-1745.9810416001,-1755.9860450961,-1765.468961104,-1630.1240549301 -gdb_77772,CC1C2C(=O)C=CC12C,2.3593,1.53209,1.3072,3.7313,82.01,-0.2341,-0.0501,0.184,1088.9661,0.158966,-385.918431,-385.909946,-385.909002,-385.951072,32.802,-1930.811307514,-1942.374415857,-1953.043323875,-1802.0389306061 -gdb_77773,CC1C2C(=O)C=CC12O,2.38924,1.55316,1.31741,4.2145,74.31,-0.2386,-0.0562,0.1824,1039.3688,0.135161,-421.838093,-421.829869,-421.828925,-421.870489,31.729,-1744.0652566231,-1754.014411818,-1763.4973278261,-1628.2540781101 -gdb_77774,CC1N2C(=O)C=CC12C,2.44247,1.64899,1.36809,4.4499,78.22,-0.2449,-0.05,0.1949,1033.1107,0.147193,-401.969587,-401.961263,-401.960319,-402.002078,31.868,-1814.307986574,-1825.082943613,-1835.158855626,-1691.818857283 -gdb_77775,CN1C2C(=O)C=CC12C,2.52054,1.53708,1.34205,3.2113,78.4,-0.2306,-0.0645,0.166,1051.4668,0.146747,-401.946878,-401.938459,-401.937515,-401.979479,32.151,-1800.0578846931,-1810.7732283771,-1820.84914039,-1677.637781392 -gdb_77776,OC1C2C(=O)C=CC12O,2.51242,1.56334,1.35003,3.1304,67.05,-0.2436,-0.0575,0.1861,985.3656,0.111436,-457.760387,-457.752427,-457.751483,-457.792616,30.468,-1558.9708094201,-1567.307893994,-1575.604817992,-1456.169775004 -gdb_77777,CC1C2C(=N)OC12C#C,2.60466,1.44534,1.09783,2.5531,79.82,-0.253,-0.0049,0.2481,1122.2756,0.122287,-400.688381,-400.679948,-400.679004,-400.721323,31.915,-1638.191310634,-1647.1207637041,-1656.010683707,-1529.356149674 -gdb_77778,CC1C2C(=N)OC12C#N,2.60725,1.45274,1.10262,3.1498,73.8,-0.2841,-0.0269,0.2572,1095.7804,0.111973,-416.790473,-416.782419,-416.781474,-416.823204,29.815,-1553.6507881181,-1561.928886846,-1570.2251833351,-1451.060596726 -gdb_77779,CC1C2C(=O)CC12C#C,2.56243,1.3622,1.05754,2.8291,82.13,-0.2452,-0.023,0.2223,1163.4382,0.133868,-384.652528,-384.643945,-384.643,-384.685577,32.832,-1764.2974018011,-1774.021908774,-1783.504197273,-1649.1520103371 -gdb_77780,CC1C2C(=O)CC12C#N,2.58856,1.36315,1.06268,2.9609,75.9,-0.2651,-0.0421,0.223,1135.527,0.123741,-400.757893,-400.749713,-400.748769,-400.790719,30.598,-1681.8107162421,-1690.898929089,-1699.788849092,-1572.9027642381 -gdb_77781,CC1C2C(=O)NC12C#C,2.75338,1.37056,1.07358,3.4934,77.86,-0.2428,-0.0082,0.2346,1130.5181,0.122697,-400.710553,-400.702144,-400.7012,-400.743355,32.034,-1652.1044401821,-1661.048953468,-1669.938873471,-1543.1814279621 -gdb_77782,CC1C2C(=O)OC12C#C,2.61155,1.45226,1.09993,4.133,74.16,-0.2613,-0.017,0.2443,1101.1922,0.110327,-420.591295,-420.58307,-420.582126,-420.624069,30.837,-1589.5399103551,-1597.7113325531,-1606.0082565511,-1487.3368920161 -gdb_77783,CC1C2C(=O)OC12C#N,2.6187,1.4584,1.10481,4.0984,68.34,-0.2981,-0.0394,0.2586,1074.8585,0.099938,-436.692422,-436.684537,-436.683593,-436.725056,28.787,-1504.3938416541,-1511.889436659,-1519.593364652,-1408.480346022 -gdb_77784,CC1N2C(=N)CC12C#N,2.8371,1.36809,1.09385,4.5254,77.07,-0.2649,-0.0259,0.239,1113.9751,0.124009,-396.902252,-396.894002,-396.893057,-396.935087,30.735,-1611.522178134,-1620.565837842,-1629.455130336,-1502.259683545 -gdb_77785,CC1N2C(=O)CC12C#C,2.82725,1.36912,1.09149,3.7357,77.78,-0.2491,-0.0221,0.227,1119.8794,0.12186,-400.699124,-400.690604,-400.68966,-400.732099,32.116,-1644.932639821,-1653.807499608,-1662.697419611,-1536.118186658 -gdb_77786,CC1N2C(=O)CC12C#N,2.84229,1.37408,1.09639,3.8237,71.77,-0.2713,-0.042,0.2293,1092.6449,0.111592,-416.802144,-416.794005,-416.793061,-416.834913,29.978,-1560.974445657,-1569.19920612,-1577.496130118,-1458.408099607 -gdb_77787,CN1C2C(=O)CC12C#C,2.76487,1.36002,1.08291,2.0889,78.6,-0.2375,-0.0336,0.2039,1126.4691,0.1217,-400.678875,-400.670398,-400.669454,-400.711878,32.003,-1632.22621008,-1641.128052754,-1650.017972757,-1523.429327169 -gdb_77788,CN1C2C(=O)CC12C#N,2.78583,1.36173,1.08724,2.8179,72.44,-0.2571,-0.053,0.204,1099.7682,0.111401,-416.782755,-416.774626,-416.773682,-416.815599,29.922,-1548.807673656,-1557.038709209,-1565.335633207,-1446.288390781 -gdb_77789,NC1C2C(=N)OC12C#N,2.66484,1.45272,1.10417,2.5397,71.03,-0.2577,-0.0284,0.2293,1070.6731,0.101109,-432.833345,-432.825416,-432.824472,-432.86595,29.405,-1431.949182622,-1439.416539722,-1447.120467715,-1335.657299063 -gdb_77790,NC1C2C(=O)OC12C#N,2.66767,1.46038,1.10706,3.3543,65.66,-0.2683,-0.041,0.2273,1049.8547,0.089028,-452.735356,-452.727596,-452.726652,-452.767858,28.389,-1382.7311417161,-1389.415995093,-1396.526927081,-1293.112188863 -gdb_77791,OC1C2C(=N)NC12C#N,2.90553,1.37772,1.10135,3.4781,70.15,-0.2665,-0.0244,0.2421,1069.0884,0.101022,-432.834744,-432.826799,-432.825855,-432.867335,29.473,-1432.827067713,-1440.284384669,-1447.988312662,-1336.5263990281 -gdb_77792,OC1C2C(=N)OC12C#C,2.66593,1.45872,1.11511,2.2333,72.52,-0.2579,-0.0141,0.2438,1071.1604,0.098865,-436.609826,-436.601856,-436.600911,-436.64225,30.454,-1452.56410829,-1460.00636503,-1467.709665514,-1356.5188357681 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-gdb_77801,CC1C2C(=O)OC12C=O,2.39599,1.51463,1.11297,5.1382,68.17,-0.2728,-0.0537,0.2191,1089.9484,0.110532,-457.768592,-457.760461,-457.759517,-457.801598,29.522,-1564.1195207651,-1572.3493013001,-1580.6462252981,-1461.8060608421 -gdb_77802,CC1N2C(=O)CC12C=O,2.62996,1.39876,1.09117,3.5336,71.21,-0.259,-0.0544,0.2045,1113.6196,0.122192,-437.878461,-437.870052,-437.869108,-437.911658,30.763,-1620.7923685911,-1629.736254368,-1638.626174371,-1511.861198754 -gdb_77803,CN1C2C(=O)CC12C=O,2.49093,1.42456,1.08514,2.5562,72.07,-0.246,-0.0571,0.1888,1117.1767,0.121856,-437.860789,-437.852334,-437.85139,-437.894137,30.804,-1609.7030295431,-1618.618049906,-1627.507969909,-1500.866613565 -gdb_77804,OC1C2C(=N)OC12C=O,2.42655,1.52604,1.12766,1.999,66.25,-0.2635,-0.0538,0.2097,1059.035,0.099021,-473.786888,-473.778974,-473.778029,-473.819631,29.164,-1426.996254085,-1434.4730238201,-1442.1763243041,-1330.895133262 -gdb_77805,OC1C2C(=O)CC12C=O,2.43813,1.42592,1.08245,3.7614,68.41,-0.256,-0.0532,0.2028,1099.085,0.110388,-457.755762,-457.747546,-457.746602,-457.788823,30.216,-1556.0685802951,-1564.245022565,-1572.541946563,-1453.789633367 -gdb_77806,OC1C2C(=O)NC12C=O,2.65332,1.4196,1.09979,4.0047,64.56,-0.2616,-0.0479,0.2137,1068.4836,0.099259,-473.811881,-473.80378,-473.802835,-473.844779,29.486,-1442.6795865221,-1450.0390120741,-1457.7423125581,-1346.6757295941 -gdb_77807,OC1C2C(=O)OC12C=O,2.48435,1.52513,1.12464,5.7365,61.03,-0.2766,-0.0599,0.2167,1040.5144,0.086688,-493.686316,-493.678417,-493.677473,-493.719129,28.327,-1376.1573574321,-1382.7549870581,-1389.8659190461,-1286.837726372 -gdb_77808,CC12CCC(=O)C1C2O,2.34691,1.46256,1.33191,2.7198,75.97,-0.233,-0.0079,0.2251,1084.3937,0.158924,-423.050186,-423.041608,-423.040664,-423.083054,33.176,-1876.8129030461,-1888.3170255431,-1898.985933561,-1747.9269470091 -gdb_77809,CC12CNC(=O)C1C2O,2.43852,1.49977,1.33512,3.8119,72.03,-0.2404,0.0156,0.256,1053.4985,0.148636,-439.116243,-439.108005,-439.107061,-439.148657,32.013,-1769.660093715,-1780.488389019,-1790.564301032,-1646.866622559 -gdb_77810,CC12COC(=N)C1C2O,2.46917,1.52107,1.348,3.1388,73.53,-0.2501,0.0165,0.2666,1049.717,0.148053,-439.090434,-439.082112,-439.081167,-439.122975,32.049,-1753.4647139341,-1764.240298482,-1774.315582986,-1630.750936421 -gdb_77811,CC12COC(=O)C1C2O,2.4878,1.52384,1.34765,4.2617,68.16,-0.2574,0.0001,0.2576,1029.7875,0.136028,-458.992167,-458.984056,-458.983112,-459.024559,30.982,-1704.0722255261,-1714.0916617291,-1723.5745777371,-1588.002513305 -gdb_77812,CC12NCC(=O)C1C2O,2.40555,1.50638,1.34372,2.5496,72.69,-0.2121,-0.0119,0.2002,1053.292,0.147466,-439.083632,-439.075196,-439.074252,-439.116307,32.631,-1749.1963977161,-1759.900446238,-1769.976358251,-1626.566706409 -gdb_77813,CC12OCC(=O)C1C2O,2.44124,1.53777,1.35787,2.4943,69.32,-0.237,-0.0209,0.2162,1029.3207,0.134429,-458.963739,-458.955395,-458.954451,-458.996407,31.775,-1686.2333996741,-1696.1066262801,-1705.5895422881,-1570.336879937 -gdb_77814,CC1C2C(=N)OCC12C,2.36523,1.51634,1.31387,3.3588,80.9,-0.2486,0.0284,0.277,1103.3134,0.171557,-403.16861,-403.159921,-403.158977,-403.201514,33.385,-1938.854090367,-1951.177112109,-1962.439016132,-1803.253160521 -gdb_77815,CC1C2C(=N)OCC12O,2.38733,1.53369,1.32035,3.8861,73.52,-0.2511,0.024,0.2751,1055.7833,0.14783,-439.089502,-439.081087,-439.080143,-439.12214,32.3,-1752.879875546,-1763.5971017571,-1773.6730137701,-1630.2269664061 -gdb_77816,CC1C2C(=O)CCC12C,2.22353,1.4558,1.28753,3.3506,83.01,-0.2309,-0.008,0.2229,1144.0365,0.182415,-387.123816,-387.114832,-387.113888,-387.157162,34.558,-2059.349623565,-2072.376710405,-2084.231610433,-1917.6486787301 -gdb_77817,CC1C2C(=O)CCC12O,2.24675,1.47374,1.29462,4.0605,75.61,-0.2341,-0.0119,0.2222,1095.811,0.15852,-423.046543,-423.037752,-423.036808,-423.079759,33.56,-1874.5268877591,-1885.897350839,-1896.566258857,-1745.8593048541 -gdb_77818,CC1C2C(=O)COC12C,2.30666,1.53105,1.31488,2.5286,76.3,-0.2389,-0.0204,0.2184,1087.0125,0.157843,-423.041545,-423.032706,-423.031762,-423.074869,33.221,-1871.3905977771,-1882.7309404251,-1893.3998484431,-1742.790785844 -gdb_77819,CC1C2C(=O)NCC12C,2.33876,1.49596,1.29657,3.9631,79.36,-0.2344,0.0325,0.2669,1108.6777,0.171637,-403.193569,-403.184714,-403.18377,-403.226668,33.857,-1954.5160874981,-1966.734942746,-1977.996846769,-1819.0375219071 -gdb_77820,CC1C2C(=O)NCC12O,2.35897,1.51286,1.30262,4.5215,72.06,-0.2372,0.0271,0.2644,1061.5004,0.147977,-439.115124,-439.106565,-439.105621,-439.147919,32.733,-1768.957911144,-1779.584776059,-1789.660688072,-1646.4035209171 -gdb_77821,CC1C2C(=O)OCC12C,2.37973,1.52046,1.31381,4.665,75.43,-0.2579,0.0122,0.2701,1082.9234,0.159411,-423.070826,-423.062299,-423.061355,-423.103624,32.42,-1889.7646888061,-1901.300814262,-1911.96972228,-1760.8348071391 -gdb_77822,CC1C2C(=O)OCC12O,2.41611,1.52976,1.31678,3.4935,68.33,-0.2577,0.0069,0.2646,1036.2428,0.135831,-458.992165,-458.98404,-458.983095,-459.024543,31.158,-1704.0709705081,-1714.081621585,-1723.563910084,-1587.992473161 -gdb_77823,CC1N2C(=N)OCC12C,2.41195,1.60614,1.37812,4.1879,76.97,-0.2469,0.0327,0.2796,1053.2588,0.159522,-419.210266,-419.201689,-419.200745,-419.243143,32.578,-1816.389433927,-1827.893556424,-1838.562464442,-1687.148935305 -gdb_77824,CC1N2C(=O)CCC12C,2.30012,1.61088,1.32654,3.943,78.76,-0.241,-0.0016,0.2394,1084.0377,0.170516,-403.173169,-403.1643,-403.163356,-403.206564,33.665,-1941.714903898,-1953.9249740201,-1965.186878043,-1806.422080971 -gdb_77825,CC1N2C(=O)NCC12C,2.39367,1.59781,1.36103,4.8456,75.55,-0.2452,0.0382,0.2834,1055.4214,0.159704,-419.238344,-419.229584,-419.22864,-419.271417,33.053,-1834.008631629,-1845.397919979,-1856.066827997,-1704.891124771 -gdb_77826,CC1N2C(=O)OCC12C,2.42787,1.61578,1.37742,5.1558,71.66,-0.2632,0.0174,0.2806,1033.1757,0.147491,-439.114857,-439.106454,-439.10551,-439.147599,31.547,-1768.790366241,-1779.51512256,-1789.591034573,-1646.202718037 -gdb_77827,CN1C2C(=N)OCC12C,2.53334,1.51916,1.34939,3.0308,77.88,-0.2384,0.0154,0.2539,1065.6116,0.15949,-419.201051,-419.19247,-419.191526,-419.233853,32.639,-1810.606938492,-1822.108550953,-1832.777458971,-1681.319376695 -gdb_77828,CN1C2C(=O)CCC12C,2.37477,1.46198,1.32492,3.09,80.15,-0.2263,-0.0197,0.2066,1104.4605,0.170268,-403.156171,-403.147283,-403.146338,-403.189469,33.825,-1931.048505916,-1943.246653367,-1954.507929881,-1795.694814616 -gdb_77829,CN1C2C(=O)NCC12C,2.50678,1.49975,1.32908,3.9261,76.25,-0.2316,0.0195,0.2511,1071.0236,0.159525,-419.225561,-419.216798,-419.215854,-419.258588,33.151,-1825.9871840821,-1837.374589905,-1848.043497923,-1696.84081181 -gdb_77830,CN1C2C(=O)OCC12C,2.54737,1.52277,1.3491,3.9925,72.38,-0.2468,-0.002,0.2448,1045.705,0.14734,-439.101815,-439.093404,-439.09246,-439.134498,31.68,-1760.606393863,-1771.32613011,-1781.4020421231,-1637.981722628 -gdb_77831,OC1C2C(=N)OCC12O,2.48587,1.53842,1.35388,3.0707,66.15,-0.2518,0.0124,0.2642,1002.8755,0.124069,-475.010633,-475.002479,-475.001535,-475.043074,31.112,-1567.055635376,-1576.158908439,-1585.048828442,-1457.394045063 -gdb_77832,OC1C2C(=O)CCC12O,2.36638,1.4817,1.34059,3.2507,68.62,-0.237,-0.0123,0.2248,1036.0865,0.135111,-458.972248,-458.963911,-458.962967,-459.004905,32.113,-1691.5728737551,-1701.450492924,-1710.933408932,-1575.6694514191 -gdb_77833,OC1C2C(=O)NCC12O,2.45969,1.51697,1.34182,3.8622,64.73,-0.2432,0.0115,0.2546,1006.0327,0.124799,-475.037164,-475.029156,-475.028212,-475.069379,30.987,-1583.7040766551,-1592.8989660321,-1601.7888860351,-1473.9006693081 -gdb_77834,OC1C2C(=O)OCC12O,2.50027,1.54203,1.35276,4.1863,60.88,-0.26,-0.0045,0.2555,983.3494,0.112032,-494.912148,-494.90421,-494.903266,-494.94442,30.053,-1517.5263500061,-1525.876612269,-1534.173536267,-1414.496274805 -gdb_77835,CC1C2C(C#C)C1C2=O,3.02857,1.32424,1.04708,2.6277,80.03,-0.2429,0.0041,0.247,1144.335,0.134398,-384.613854,-384.605528,-384.604584,-384.646485,32.013,-1740.0291187351,-1749.9148955211,-1759.397811529,-1624.6214285091 -gdb_77836,CC1C2C(C#N)C1C2=O,3.08173,1.33116,1.05805,1.8668,74.46,-0.2629,-0.0134,0.2494,1112.7105,0.124176,-400.721043,-400.713088,-400.712144,-400.753478,29.904,-1658.687009592,-1667.9164119641,-1676.806331967,-1549.533701569 -gdb_77837,CN1C2C(C#C)C1C2=O,3.4597,1.27185,1.05208,1.5296,77.48,-0.2491,-0.0055,0.2436,1130.4096,0.122103,-400.647018,-400.638756,-400.637812,-400.679668,31.329,-1612.235655867,-1621.2724129761,-1630.162332979,-1503.217262279 -gdb_77838,CN1C2C(C#N)C1C2=O,3.4551,1.28706,1.06239,2.2439,72.13,-0.2704,-0.023,0.2474,1097.6155,0.111857,-416.753867,-416.745972,-416.745028,-416.786321,29.247,-1530.680193664,-1539.058066323,-1547.354990321,-1427.916182279 -gdb_77839,OC1C2C(C#C)C1C2=O,3.37441,1.32998,1.08388,2.6956,72.54,-0.2447,-0.0092,0.2355,1075.2522,0.110964,-420.543792,-420.53598,-420.535036,-420.57582,30.508,-1559.7313503281,-1568.161933743,-1576.458857741,-1457.0602102751 -gdb_77840,OC1C2C(C#N)C1C2=O,3.44819,1.33181,1.09501,2.7221,67.21,-0.2668,-0.0253,0.2415,1048.2398,0.100442,-436.646451,-436.638832,-436.637888,-436.678501,28.614,-1475.5466254151,-1483.209137814,-1490.913065807,-1379.2666645271 -gdb_77841,CC1C2C(C#C)C2C1=O,2.14787,1.50964,1.41207,3.003,78.77,-0.2398,-0.0183,0.2215,1052.4786,0.134079,-384.645775,-384.637243,-384.636299,-384.67882,32.317,-1760.0598335241,-1769.8163434561,-1779.299259464,-1644.911932024 -gdb_77842,CC1C2C(C#C)N2C1=O,2.1342,1.59715,1.50619,3.6587,74.53,-0.2478,-0.0209,0.227,1004.5099,0.122402,-400.691934,-400.68352,-400.682576,-400.724842,31.441,-1640.4208501111,-1649.3622258521,-1658.252145855,-1531.5643538451 -gdb_77843,CC1C2C(C#N)C2C1=O,2.17482,1.5297,1.41601,5.1515,73.4,-0.2567,-0.0356,0.2211,1025.5782,0.123803,-400.751703,-400.743533,-400.742588,-400.784565,30.231,-1677.9264355321,-1687.0209234691,-1695.910215963,-1569.0410738521 -gdb_77844,CC1C2C(C#N)N2C1=N,2.14614,1.6067,1.50858,3.9668,74.28,-0.269,-0.022,0.247,997.1224,0.124313,-396.898117,-396.889948,-396.889004,-396.930867,30.275,-1608.927428419,-1618.0219163561,-1626.911836359,-1499.611595565 -gdb_77845,CC1C2C(C#N)N2C1=O,2.15037,1.62287,1.51309,4.9035,69.32,-0.2677,-0.0402,0.2275,978.5104,0.111998,-416.794901,-416.786831,-416.785887,-416.827645,29.437,-1556.42939797,-1564.6974565541,-1572.994380552,-1453.8473641951 -gdb_77846,CC1N2C(C#C)C2C1=O,2.1877,1.53993,1.44898,1.7131,75.6,-0.2417,-0.0323,0.2094,1020.4275,0.122044,-400.679438,-400.670988,-400.670044,-400.712429,31.599,-1632.579497647,-1641.4982830641,-1650.388203067,-1523.775084628 -gdb_77847,CC1N2C(C#N)C2C1=O,2.21537,1.56124,1.4574,3.2695,70.31,-0.2638,-0.051,0.2129,993.0223,0.111685,-416.783412,-416.77532,-416.774376,-416.816199,29.57,-1549.219947069,-1557.4742004551,-1565.771124453,-1446.664896181 -gdb_77848,CN1C2C(C#C)C2C1=O,2.24812,1.55094,1.46275,3.4715,75.44,-0.2356,0.0003,0.2359,1011.1658,0.122857,-400.70219,-400.693747,-400.692803,-400.735254,31.265,-1646.856582415,-1655.779760395,-1664.669680398,-1538.097977553 -gdb_77849,CN1C2C(C#N)C2C1=O,2.26929,1.56465,1.46616,5.2041,70.32,-0.2543,-0.0183,0.236,987.4269,0.112509,-416.807389,-416.799274,-416.798329,-416.840344,29.231,-1564.265730362,-1572.5055510411,-1580.80184753,-1461.816100986 -gdb_77850,NC1C2C(C#N)N2C1=O,2.14567,1.67861,1.56904,3.8393,65.67,-0.2486,-0.0429,0.2057,939.7469,0.1013,-432.839499,-432.831625,-432.830681,-432.87196,28.971,-1435.810873008,-1443.312743103,-1451.016671096,-1339.428628153 -gdb_77851,OC1C2C(C#C)C2C1=O,2.18421,1.58827,1.50155,3.442,71.32,-0.2375,-0.0282,0.2093,979.0075,0.110948,-420.571725,-420.563713,-420.562769,-420.604198,30.652,-1577.2595592251,-1585.56464084,-1593.861564838,-1474.8676606771 -gdb_77852,OC1C2C(C#C)N2C1=N,2.16249,1.66221,1.58203,2.65,71.93,-0.2493,-0.0141,0.2352,954.511,0.111605,-416.717211,-416.709239,-416.708295,-416.749546,30.546,-1507.6782237601,-1516.0077782261,-1524.304702224,-1404.8395388041 -gdb_77853,OC1C2C(C#C)N2C1=O,2.1576,1.67942,1.59273,3.3309,67.16,-0.2524,-0.0327,0.2198,935.7569,0.099198,-436.615496,-436.607596,-436.606652,-436.647852,29.801,-1456.1220843201,-1463.6082666901,-1471.312194683,-1360.034141186 -gdb_77854,OC1C2C(C#N)C2C1=O,2.19703,1.62056,1.51484,5.2133,66.02,-0.2558,-0.0465,0.2093,951.5453,0.100492,-436.676087,-436.668371,-436.667427,-436.708455,28.693,-1494.143482139,-1501.745126165,-1509.449054158,-1398.063069113 -gdb_77855,OC1C2C(C#N)N2C1=N,2.19823,1.63914,1.56866,5.7939,67.49,-0.2696,-0.0267,0.2429,942.91,0.1006,-432.815264,-432.807349,-432.806405,-432.84786,28.984,-1420.6031923931,-1428.0793346191,-1435.783262612,-1324.3056612531 -gdb_77856,OC1C2C(C#N)N2C1=O,2.16733,1.71392,1.60552,4.2087,62.02,-0.2725,-0.0525,0.22,909.9304,0.088634,-452.716987,-452.709374,-452.70843,-452.749252,27.906,-1371.2044288951,-1377.981526095,-1385.092458083,-1281.436756409 -gdb_77857,CC1C(O)C2C(C#C)N12,2.14681,1.56729,1.52085,1.9622,77.88,-0.2287,0.0331,0.2618,1026.0726,0.145661,-401.855303,-401.846271,-401.845327,-401.888638,34.061,-1742.5937480181,-1752.924428685,-1763.000340698,-1620.634236323 -gdb_77858,CC1C(O)C2C(C#N)N12,2.15346,1.61472,1.56635,4.0602,72.39,-0.2526,0.0125,0.2651,988.9476,0.135435,-417.96299,-417.954373,-417.953429,-417.995997,31.932,-1661.5641383571,-1671.266055006,-1680.748971014,-1545.776177677 -gdb_77859,CC1C2C(C#C)C2C1C,2.03775,1.48469,1.43517,0.856,88.24,-0.2405,0.0476,0.288,1118.0905,0.181355,-349.894654,-349.885402,-349.884458,-349.927923,36.01,-2052.22425887,-2065.0838008071,-2076.938700835,-1910.7310195141 -gdb_77860,CC1C2C(C#C)C2C1O,2.08749,1.57152,1.49362,1.7531,80.89,-0.2502,0.0346,0.2848,1048.1898,0.158232,-385.825766,-385.816966,-385.816022,-385.858628,34.36,-1872.6631860291,-1884.0286290371,-1894.697537055,-1744.0294886101 -gdb_77861,CC1C2C(C#C)N2C1C,2.07057,1.51807,1.47919,1.473,84.82,-0.2257,0.03,0.2557,1083.9052,0.169484,-365.930922,-365.921746,-365.920802,-365.964155,35.284,-1926.3785839381,-1938.3966363061,-1949.658540329,-1791.2401282251 -gdb_77862,CC1C2C(C#N)C2C1C,2.03525,1.52293,1.47159,4.1674,82.58,-0.2809,0.0303,0.3112,1082.7817,0.171193,-366.004111,-365.995239,-365.994294,-366.037197,33.855,-1972.3053401391,-1984.5141552431,-1995.775431757,-1837.0746406031 -gdb_77863,CC1C2C(C#N)C2C1O,2.07664,1.61351,1.53238,4.2733,75.27,-0.2672,0.0169,0.2841,1015.2169,0.147973,-401.933287,-401.924832,-401.923888,-401.966,32.285,-1791.529409874,-1802.222163234,-1812.298075247,-1669.1795875811 -gdb_77864,CC1C2C(C#N)C2N1C,2.13768,1.54723,1.48134,3.4924,80.02,-0.2153,0.0282,0.2435,1050.456,0.159082,-382.037175,-382.028358,-382.027414,-382.070277,33.165,-1844.449126371,-1855.8032742171,-1866.472182235,-1715.605840946 -gdb_77865,CC1C2C(C#N)N2C1C,2.06506,1.56005,1.51716,3.2957,79.19,-0.2505,0.0094,0.2598,1049.1678,0.159254,-382.038393,-382.029586,-382.028642,-382.071446,33.167,-1845.213432333,-1856.5738552691,-1867.242763287,-1716.3393989671 -gdb_77866,OC1C2C(C#C)C2C1O,2.19703,1.66702,1.52972,2.1042,73.33,-0.2499,0.0311,0.2811,979.2306,0.134929,-421.75362,-421.745242,-421.744298,-421.786123,32.661,-1691.0576888661,-1700.9102076751,-1710.393123683,-1575.3136538161 -gdb_77867,OC1C2C(C#N)C2C1O,2.19447,1.71603,1.57485,4.5084,67.92,-0.2708,0.0148,0.2857,945.1644,0.124494,-437.860688,-437.852608,-437.851664,-437.893093,30.676,-1609.639651134,-1618.789987372,-1627.679907375,-1500.2114941691 -gdb_77868,CC1=CCC2(C)C(O)C12,2.4115,1.41906,1.27091,1.6265,84.3,-0.218,0.0188,0.2368,1153.4746,0.1818,-387.097656,-387.088592,-387.087648,-387.130669,35.451,-2042.933988125,-2055.9108742451,-2067.765774273,-1901.0240827931 -gdb_77869,CC1=CCC2(O)C(O)C12,2.426,1.43677,1.27659,0.8945,76.9,-0.2198,0.0152,0.2351,1105.0505,0.158056,-423.019846,-423.011041,-423.010097,-423.052618,34.397,-1857.774279986,-1869.13595794,-1879.804865958,-1728.8280830851 -gdb_77870,CC1C2C(C)=CCC12C,2.29395,1.41579,1.23822,0.1924,91.74,-0.2142,0.0307,0.2449,1210.0615,0.205202,-351.173004,-351.163529,-351.162584,-351.206418,36.899,-2226.548769106,-2241.0454820241,-2254.085746553,-2071.775556783 -gdb_77871,CC1C2C(C)=CCC12O,2.31256,1.43321,1.24376,1.2807,84.35,-0.2177,0.027,0.2446,1161.5655,0.181494,-387.095993,-387.086774,-387.08583,-387.129181,35.832,-2041.8904406581,-2054.7700628831,-2066.624962911,-1900.0903494011 -gdb_77872,CC12C(O)C1C(O)C2=O,2.1673,1.71823,1.2777,2.5583,69.4,-0.2347,-0.0214,0.2133,1043.4054,0.134182,-458.947778,-458.938988,-458.938044,-458.98097,32.947,-1676.2177285251,-1685.8110861171,-1695.294002125,-1560.650023504 -gdb_77873,CC1C2C(C)C(=O)C12C,2.02223,1.60113,1.24687,2.9967,83.78,-0.2304,-0.0072,0.2232,1161.947,0.180626,-387.094649,-387.08487,-387.083926,-387.128841,36.216,-2041.0470685621,-2053.5752857471,-2065.430185775,-1899.8769963411 -gdb_77874,CC1C2C(C)C(=O)C12O,2.01542,1.63178,1.25119,3.0186,76.31,-0.2281,-0.014,0.2142,1115.8238,0.156881,-423.013868,-423.00436,-423.003416,-423.047762,35.141,-1854.0230311841,-1864.9435703111,-1875.6124783291,-1725.7808993811 -gdb_77875,CC1C2C(O)C(=O)C12C,2.0581,1.65391,1.26806,2.0827,76.73,-0.2268,-0.0149,0.2119,1102.7073,0.157013,-423.02011,-423.010587,-423.009643,-423.054084,34.986,-1857.9399423621,-1868.851068854,-1879.519976872,-1729.748011279 -gdb_77876,CC1C2C(O)C(=O)C12O,2.04918,1.69824,1.26926,2.1504,69.51,-0.2266,-0.0206,0.206,1056.4148,0.133288,-458.9392,-458.929954,-458.92901,-458.972922,33.87,-1670.8349563231,-1680.142169811,-1689.6250858191,-1555.599831072 -gdb_77877,CC1C2C(O)C2(C)C1=O,2.11321,1.64644,1.26287,2.8666,76.63,-0.2322,-0.0076,0.2246,1104.9563,0.157074,-423.021557,-423.012104,-423.01116,-423.055414,34.923,-1858.847947885,-1869.8030000071,-1880.4719080251,-1730.582598249 -gdb_77878,CC1C2C(O)C2(O)C1=O,2.07266,1.75852,1.21841,1.9151,70.18,-0.2404,-0.0163,0.2241,1063.9738,0.133725,-458.943856,-458.934843,-458.933899,-458.977323,33.563,-1673.7566382271,-1683.210061312,-1692.69297732,-1558.361498181 -gdb_77879,CC1C2N(C)C(=O)C12C,2.07354,1.63015,1.29285,3.4925,80.68,-0.227,0.0196,0.2466,1125.5218,0.169465,-403.152424,-403.142784,-403.14184,-403.186482,35.144,-1928.697229693,-1940.4234903761,-1951.685394399,-1793.8204452331 -gdb_77880,CC1C2N(C)C(=O)C12O,2.08234,1.6525,1.2988,3.3423,73.16,-0.2273,0.0124,0.2397,1078.6965,0.145668,-439.070753,-439.061401,-439.060457,-439.104489,34.067,-1741.1147093051,-1751.243959583,-1761.319871596,-1619.150805047 -gdb_77881,CC1C2N(C)C2(C)C1=O,2.13249,1.61396,1.2753,2.1247,80.41,-0.2222,-0.0176,0.2046,1124.3304,0.168563,-403.125298,-403.115621,-403.114677,-403.159422,35.455,-1911.675420559,-1923.378463409,-1934.640367432,-1776.840051693 -gdb_77882,CC1N2C(C)C(=O)C12C,2.04933,1.64754,1.27857,1.9734,80.32,-0.2308,-0.0198,0.2111,1127.1361,0.168822,-403.132307,-403.122695,-403.121751,-403.166325,35.463,-1916.0736311401,-1927.8174620751,-1939.079366098,-1781.17174632 -gdb_77883,CN1C2C(N)C2(O)C1=N,2.07323,1.62122,1.25569,3.2002,74.8,-0.2165,0.0207,0.2372,1098.1853,0.146282,-435.203039,-435.193461,-435.192517,-435.23728,34.878,-1663.25025504,-1673.237060775,-1683.312972788,-1541.243052661 -gdb_77884,CN1C2C(O)C(=O)C12C,2.16581,1.6665,1.30326,1.2222,73.37,-0.2233,-0.0259,0.1974,1064.3975,0.144876,-439.049779,-439.040332,-439.039388,-439.083735,34.252,-1727.953335539,-1738.022972462,-1748.098884475,-1606.127483261 -gdb_77885,CN1C2C(O)C2(C)C1=O,2.16387,1.67023,1.31966,4.627,73.66,-0.2265,0.0181,0.2445,1068.3425,0.145819,-439.074722,-439.065404,-439.06446,-439.108521,33.807,-1743.6052925261,-1753.75587811,-1763.831790123,-1621.680921335 -gdb_77886,CN1C2C(O)C2(N)C1=O,2.18148,1.69639,1.31903,5.4507,70.43,-0.2127,0.013,0.2256,1040.1965,0.134784,-455.115177,-455.106074,-455.10513,-455.148563,33.622,-1620.3869977771,-1629.783317543,-1639.266233551,-1504.580839336 -gdb_77887,CN1C2C(O)C2(O)C1=N,2.14998,1.73984,1.31408,1.4875,70.85,-0.2211,0.0125,0.2336,1032.5569,0.13428,-455.092356,-455.083242,-455.082298,-455.12582,33.643,-1606.066614888,-1615.456032055,-1624.938948063,-1490.309402149 -gdb_77888,CN1C2C(O)C2(O)C1=O,2.18149,1.71408,1.31573,2.4568,65.99,-0.2288,0.0021,0.2309,1018.6958,0.122414,-474.995832,-474.986937,-474.985993,-475.029086,32.542,-1557.7678746671,-1566.406163561,-1575.296083564,-1448.616449171 -gdb_77889,OC1C2C(O)C(=O)C12O,2.16867,1.78611,1.2497,3.1164,62.71,-0.2359,-0.0247,0.2112,1000.8308,0.110977,-494.870514,-494.862193,-494.861248,-494.903249,31.553,-1491.4006403001,-1499.510566616,-1507.8068631051,-1388.661101766 -gdb_77890,CC12C(O)C1C(O)C2O,2.30509,1.56759,1.4477,1.8755,70.43,-0.2516,0.0742,0.3259,1032.5872,0.159226,-460.133913,-460.125333,-460.124389,-460.16637,33.927,-1792.6764963261,-1804.178736296,-1814.847644314,-1663.276610418 -gdb_77891,CC1C(O)C2C(O)C12C,2.12505,1.56417,1.37951,2.6413,78.21,-0.2302,0.0583,0.2885,1100.936,0.181528,-424.199857,-424.190499,-424.189555,-424.233004,36.523,-1970.3901826711,-1983.181953636,-1995.036853664,-1828.308339873 -gdb_77892,CC1C(O)C2C(O)C12O,2.12559,1.59708,1.38954,1.7486,70.64,-0.2323,0.0544,0.2867,1051.061,0.157531,-460.122855,-460.113548,-460.112604,-460.156295,35.581,-1785.7375018041,-1796.783542731,-1807.452450749,-1656.9544572431 -gdb_77893,CC1C(O)C2N(C)C12C,2.06139,1.54566,1.35519,2.1573,82.85,-0.2196,0.0645,0.2841,1137.8821,0.192223,-404.301398,-404.29136,-404.290416,-404.335436,37.838,-2021.8371355451,-2035.090753134,-2047.538649167,-1873.576839133 -gdb_77894,CC1C2C(C)C(C)C12C,1.90695,1.47093,1.29319,0.2397,93.3,-0.2368,0.0793,0.3161,1242.4897,0.227675,-352.337622,-352.327124,-352.32618,-352.372138,39.97,-2329.5054257541,-2345.1373024531,-2359.364186501,-2162.0527665771 -gdb_77895,CC1C2C(C)C(C)C12O,1.91433,1.49444,1.30232,1.1895,85.65,-0.2375,0.0748,0.3123,1192.79,0.203866,-388.261352,-388.251043,-388.250098,-388.295737,38.992,-2145.3120814751,-2159.2848243781,-2172.325088907,-1990.892156719 -gdb_77896,CC1C2C(C)C(O)C12C,1.99274,1.47849,1.32999,1.681,85.93,-0.2448,0.0735,0.3183,1184.7546,0.204229,-388.266875,-388.256585,-388.255641,-388.301327,38.72,-2148.7778136821,-2162.7624792561,-2175.803371294,-1994.3999320291 -gdb_77897,CC1C2C(C)C(O)C12O,2.0311,1.50525,1.3588,0.9442,78.65,-0.2453,0.0675,0.3128,1127.1371,0.180635,-424.191353,-424.181506,-424.180562,-424.225143,37.474,-1965.0538461351,-1977.5387651991,-1989.3936652271,-1823.3754916241 -gdb_77898,CC1C2C(O)C(C)C12C,1.97609,1.52229,1.3331,1.4258,86.13,-0.2403,0.068,0.3084,1172.9731,0.20438,-388.267848,-388.25779,-388.256845,-388.301795,38.516,-2149.3883799391,-2163.5186276011,-2176.55889213,-1994.6936062411 -gdb_77899,CC1C2C(O)C(C)C12O,1.97983,1.55126,1.34183,1.2821,78.53,-0.2419,0.0642,0.3061,1123.7369,0.180489,-424.191227,-424.181289,-424.180345,-424.225202,37.561,-1964.9747800011,-1977.402595746,-1989.257495774,-1823.4125146551 -gdb_77900,CC1C2C(O)C(O)C12C,2.07702,1.54587,1.36702,1.8775,78.28,-0.2462,0.0679,0.3142,1112.0943,0.181192,-424.197893,-424.18819,-424.187246,-424.231628,36.93,-1969.1577549951,-1981.7330353551,-1993.5879353831,-1827.444887489 -gdb_77901,CC1C2C(O)C(O)C12O,2.07417,1.57494,1.37281,1.7594,70.92,-0.2454,0.0624,0.3078,1064.6336,0.157285,-460.120333,-460.110753,-460.109808,-460.154143,35.968,-1784.1549241061,-1795.029655076,-1805.697935585,-1655.604057875 -gdb_77902,CC1C2C(O)C2(C)C1C,2.0433,1.49695,1.34706,1.5403,85.78,-0.2356,0.0717,0.3072,1170.1966,0.204408,-388.268014,-388.25805,-388.257105,-388.301744,38.476,-2149.492546433,-2163.6817799411,-2176.72204447,-1994.661603282 -gdb_77903,CC1C2C(O)C2(C)C1O,2.16444,1.49285,1.40268,2.8053,78.45,-0.2429,0.0625,0.3054,1110.8798,0.18166,-424.20097,-424.191553,-424.190609,-424.234272,36.513,-1971.0886001881,-1983.843348122,-1995.69824815,-1829.104021285 -gdb_77904,CC1C2C(O)C2(O)C1C,2.05417,1.52957,1.36232,1.9313,78.53,-0.2271,0.0734,0.3005,1117.1353,0.180896,-424.192397,-424.182828,-424.181883,-424.225721,37.2,-1965.7089655311,-1978.368332097,-1990.2226046161,-1823.7381918261 -gdb_77905,CC1C2C(O)C2(O)C1O,2.19623,1.52007,1.43212,3.8389,71.05,-0.2331,0.0553,0.2884,1053.5827,0.157928,-460.121558,-460.112533,-460.111589,-460.154351,35.353,-1784.9236226311,-1796.146621096,-1806.815529114,-1655.734579747 -gdb_77906,CC1C2N(C)C(C)C12O,1.96505,1.5332,1.33568,2.0036,82.85,-0.1895,0.0744,0.264,1155.7768,0.191731,-404.293292,-404.283098,-404.282154,-404.327532,38.241,-2016.750547591,-2029.9062737761,-2042.354169809,-1868.6170079971 -gdb_77907,CC1C2N(C)C2(C)C1O,2.12181,1.50432,1.36785,2.0802,83.08,-0.2193,0.0653,0.2846,1141.9114,0.192326,-404.301451,-404.29144,-404.290496,-404.335428,37.805,-2021.870393522,-2035.1409538541,-2047.588849887,-1873.571819061 -gdb_77908,CC1N(C)C2C(O)C12O,2.09334,1.56094,1.39761,1.8276,75.32,-0.1922,0.064,0.2562,1084.0615,0.168533,-440.221684,-440.211998,-440.211054,-440.255254,36.688,-1835.48265027,-1847.17941803,-1858.441322053,-1700.043617746 -gdb_77909,CC1N2C(C)C(O)C12C,2.04985,1.5269,1.39034,1.8117,82.66,-0.2195,0.0613,0.2808,1139.5115,0.192755,-404.307475,-404.297545,-404.2966,-404.34131,37.764,-2025.650507738,-2038.9718962991,-2051.419164823,-1877.2628269991 -gdb_77910,CN1C2C(O)C(O)C12C,2.19719,1.54979,1.39542,1.1462,75.17,-0.2294,0.0582,0.2876,1077.8007,0.169052,-440.23024,-440.220615,-440.21967,-440.264023,36.176,-1840.851617274,-1852.586663083,-1863.847939597,-1705.546244167 -gdb_77911,OC1C2C(O)C(O)C12O,2.31232,1.5922,1.46223,0.6707,62.9,-0.2475,0.0639,0.3113,982.5292,0.135322,-496.055416,-496.047027,-496.046083,-496.087754,32.94,-1607.0856895041,-1616.9300506961,-1626.4129667041,-1490.7260681251 -gdb_77912,CC12C(O)C(C1O)C2=O,2.35087,1.47858,1.40418,3.1089,68.73,-0.2331,-0.0073,0.2258,1027.1925,0.134457,-458.923034,-458.914481,-458.913537,-458.955766,32.716,-1660.6906458291,-1670.4327230541,-1679.9156390621,-1544.834286668 -gdb_77913,CC1C2C(C)C1(C)C2=O,2.12524,1.40268,1.38097,3.1955,83.5,-0.2287,0.0173,0.246,1145.7115,0.180563,-387.06054,-387.050663,-387.049719,-387.095318,36.125,-2019.6433640811,-2032.1100853841,-2043.964985412,-1878.8410121341 -gdb_77914,CC1C2C(C)C1(O)C2=O,2.19391,1.42141,1.38627,2.0047,76.18,-0.2346,0.0083,0.2429,1100.0201,0.15686,-422.986034,-422.976269,-422.975324,-423.021365,34.995,-1836.5569456781,-1847.3162149921,-1857.984495501,-1709.2165443081 -gdb_77915,CC1C2C(O)C1(C)C2=O,2.21772,1.43584,1.40416,2.7106,76.49,-0.2313,0.0063,0.2376,1086.216,0.157272,-422.991451,-422.982192,-422.981248,-423.024857,34.77,-1839.9561619311,-1851.032950799,-1861.701858817,-1711.407805736 -gdb_77916,CC1C2C(O)C1(O)C2=O,2.28337,1.44567,1.41749,4.142,69.14,-0.2346,0.0012,0.2358,1041.5414,0.133723,-458.915084,-458.906179,-458.905234,-458.948082,33.54,-1655.7019492791,-1665.223143336,-1674.7054318351,-1540.012507512 -gdb_77917,CC1C2N(C)C1(C)C2=O,2.17819,1.47185,1.46226,2.1892,80.97,-0.2384,0.0082,0.2466,1096.437,0.168557,-403.103679,-403.094222,-403.093278,-403.137296,35.322,-1898.109303488,-1909.9503983181,-1921.212302341,-1762.955787559 -gdb_77918,CN1C2C(O)C1(C)C2=O,2.18101,1.51049,1.49269,1.8368,73.36,-0.2396,-0.0073,0.2323,1039.303,0.145592,-439.030868,-439.021984,-439.02104,-439.063959,33.484,-1716.08651284,-1726.50943733,-1736.585349343,-1593.717865277 -gdb_77919,OC1C2C(O)C1(O)C2=O,2.42647,1.47933,1.42454,3.9985,61.37,-0.237,-0.0124,0.2245,982.7395,0.110981,-494.845582,-494.83743,-494.836486,-494.877818,31.419,-1475.7555859121,-1483.971561249,-1492.268485247,-1372.702920387 -gdb_77920,OC1C2C(O)C1(C)C2O,2.31251,1.43365,1.38302,2.8168,71.58,-0.2357,0.0657,0.3014,1069.1314,0.158171,-460.107914,-460.099015,-460.098071,-460.140642,34.922,-1776.3618898351,-1787.663954434,-1798.332862452,-1647.132058866 -gdb_77921,CC1C2C(C)C1(C)C2C,2.11291,1.33692,1.3047,0.1735,94.02,-0.2743,0.0879,0.3622,1251.9518,0.227431,-352.312222,-352.301666,-352.300722,-352.347495,39.709,-2313.5666971541,-2329.1621783311,-2343.389062379,-2146.58906229 -gdb_77922,CC1C2C(C)C1(C)C2O,2.10795,1.36224,1.32415,1.6117,86.25,-0.2434,0.073,0.3164,1195.8465,0.203776,-388.240291,-388.229971,-388.229026,-388.275268,38.569,-2132.0961144261,-2146.0619547301,-2159.102219259,-1978.0476749981 -gdb_77923,CC1C2C(C)C1(O)C2C,2.16862,1.37347,1.29467,1.3122,86.61,-0.247,0.075,0.322,1206.2007,0.2041,-388.240197,-388.229945,-388.229,-388.275435,38.439,-2132.0371285801,-2146.0456394961,-2159.085904025,-1978.1524690011 -gdb_77924,CC1C2C(C)C1(O)C2O,2.17968,1.40985,1.33096,1.7749,79.02,-0.2478,0.0723,0.3202,1143.0043,0.180913,-424.169417,-424.159635,-424.158691,-424.203729,37.036,-1951.2888087111,-1963.8145158601,-1975.669415888,-1809.9380138981 -gdb_77925,CC1C2C(O)C1(C)C2O,2.17081,1.40312,1.34541,1.3161,79.2,-0.2429,0.068,0.3109,1134.7598,0.180367,-424.17211,-424.162304,-424.16136,-424.205878,37.306,-1952.978690448,-1965.489337381,-1977.344237409,-1811.286530739 -gdb_77926,CC1C2C(O)C1(C)N2C,2.21476,1.40026,1.35347,1.0305,83.54,-0.2118,0.0713,0.2831,1160.1524,0.191866,-404.270212,-404.26013,-404.259186,-404.304607,37.892,-2002.2676398711,-2015.493647064,-2027.941543097,-1854.231364172 -gdb_77927,CC1C2C(O)C1(O)C2O,2.22962,1.40518,1.36385,1.2795,71.54,-0.2372,0.0609,0.298,1089.7587,0.156881,-460.097812,-460.088251,-460.087307,-460.131461,36.06,-1770.0227939171,-1780.909447558,-1791.5783555761,-1641.370898737 -gdb_77928,CC1N2C(C)C1(O)C2C,2.18468,1.39518,1.33632,1.6354,83.2,-0.2341,0.072,0.3061,1173.6866,0.192481,-404.271197,-404.261139,-404.260195,-404.305611,37.781,-2002.885736236,-2016.1268036451,-2028.574699678,-1854.861383208 -gdb_77929,CN1C2C(O)C1(C)C2O,2.24489,1.45747,1.42183,2.3702,76.29,-0.2136,0.0666,0.2802,1082.1351,0.16885,-440.205005,-440.195638,-440.194694,-440.238405,35.825,-1825.0164276591,-1836.91337079,-1848.175274813,-1689.470718605 -gdb_77930,OC1C2C(O)C1(O)C2O,2.37675,1.4468,1.39404,4.189,64.14,-0.2391,0.0628,0.3019,1025.0249,0.134662,-496.032525,-496.023966,-496.023022,-496.064886,33.69,-1592.7213809851,-1602.459065647,-1611.9419816551,-1476.376192313 -gdb_77931,CC1(C)C2C(O)C1C2O,2.40264,1.61678,1.11451,1.5556,78.5,-0.252,0.0669,0.3189,1138.3657,0.180802,-424.151018,-424.141399,-424.140455,-424.185008,36.918,-1939.7432706201,-1952.371261736,-1964.226161764,-1798.190417909 -gdb_77932,CC1(O)C2C(O)C1C2O,2.50573,1.65436,1.14549,2.2557,71.97,-0.2374,0.0674,0.3047,1080.467,0.158141,-460.098957,-460.090398,-460.089454,-460.1312,34.703,-1770.7412917221,-1782.2567093811,-1792.925617399,-1641.207118888 -gdb_77933,CC1C2C(C)C1C2(C)C,2.5512,1.3972,1.03532,0.0503,94.15,-0.2739,0.0914,0.3653,1299.8671,0.227774,-352.296163,-352.28582,-352.284876,-352.331,39.517,-2303.489530123,-2319.2186707171,-2333.445554765,-2136.2383013351 -gdb_77934,CC1C2C(C)C1C2(C)O,2.58202,1.42797,1.05409,1.331,86.76,-0.2511,0.0752,0.3263,1243.1331,0.204197,-388.231171,-388.221204,-388.22026,-388.265535,38.302,-2126.3732323461,-2140.5605833271,-2153.601475365,-1971.9401299011 -gdb_77935,CC1C2C(O)C1C2(C)C,2.65743,1.40873,1.05475,1.6109,86.39,-0.2464,0.0816,0.328,1238.5253,0.204242,-388.227711,-388.217601,-388.216657,-388.262644,38.374,-2124.202051206,-2138.2996684001,-2151.340560438,-1970.1260013821 -gdb_77936,CC1C2C(O)C1C2(C)O,2.69169,1.44181,1.07457,2.4897,78.97,-0.2423,0.0712,0.3135,1181.5115,0.180674,-424.161922,-424.152291,-424.151347,-424.195718,37.134,-1946.5856287561,-1959.206089764,-1971.060989792,-1804.911039299 -gdb_77937,CC1C2N(C)C1C2(C)O,2.21598,1.69593,1.1013,2.066,84.74,-0.1943,0.0711,0.2654,1189.2967,0.191427,-404.263029,-404.253203,-404.252259,-404.296913,37.879,-1997.7602427241,-2011.146892221,-2023.594788254,-1849.4033099261 -gdb_77938,CN1C2C(O)C1C2(C)C,2.19315,1.7071,1.09959,2.514,83.47,-0.2154,0.0886,0.304,1179.1743,0.19264,-404.258619,-404.249235,-404.248291,-404.292098,36.794,-1994.992928034,-2008.656936509,-2021.104832542,-1846.381854091 -gdb_77939,CN1C2C(O)C1C2(C)O,2.23279,1.7428,1.11934,3.5666,76.44,-0.2202,0.0683,0.2885,1125.0758,0.168737,-440.193252,-440.184059,-440.183115,-440.22702,35.717,-1817.641314382,-1829.647444079,-1840.909348102,-1682.32652864 -gdb_77940,CC1C2C(C)C1C21CC1,2.86657,1.3431,1.05298,0.1574,91.77,-0.264,0.102,0.3659,1254.4896,0.205395,-351.080316,-351.071155,-351.070211,-351.11405,35.732,-2168.386214914,-2183.0799656581,-2196.120857696,-2013.8138054711 -gdb_77941,CC1C2C(C)C1C21CO1,2.92491,1.35939,1.06566,1.806,83.85,-0.2514,0.0941,0.3455,1204.9134,0.181707,-387.006888,-386.998025,-386.997081,-387.040364,34.023,-1985.9762512131,-1999.0792666421,-2010.93416667,-1844.3568825481 -gdb_77942,CC1C2C(O)C1C21CC1,3.02819,1.34787,1.07268,1.5489,83.88,-0.2493,0.0778,0.3271,1193.024,0.182052,-387.010938,-387.002186,-387.001241,-387.043867,34.484,-1988.5176626631,-2001.6903315911,-2013.54460411,-1846.555046575 -gdb_77943,CC1C2C(O)C1C21CN1,3.08837,1.35837,1.08442,0.206,80.44,-0.2373,0.0766,0.3139,1163.5491,0.171033,-403.055571,-403.047158,-403.046214,-403.087938,33.448,-1867.9211005161,-1880.4173147421,-1891.679218765,-1731.983198337 -gdb_77944,CC1C2C(O)C1C21CO1,3.13014,1.36239,1.08945,1.2161,76.47,-0.2531,0.0725,0.3256,1142.2956,0.158373,-422.939286,-422.930979,-422.930035,-422.971605,32.7,-1807.2221549461,-1818.896332382,-1829.5652404,-1677.991696468 -gdb_77945,CC1C2N(C)C1C21CN1,2.54847,1.5851,1.12621,1.5301,84.82,-0.208,0.0787,0.2867,1156.6779,0.182254,-383.157429,-383.14884,-383.147895,-383.189958,34.077,-1919.566973743,-1932.8412991291,-1944.695571648,-1776.993163889 -gdb_77946,CC1C2N(C)C1C21CO1,2.60882,1.58276,1.134,1.5834,81.08,-0.2142,0.091,0.3053,1135.1213,0.169586,-403.041659,-403.033178,-403.032234,-403.074119,33.325,-1859.191195308,-1871.6447389221,-1882.906642945,-1723.311651466 -gdb_77947,CN1C2C(O)C1C21CC1,2.53659,1.60551,1.13148,2.3735,80.5,-0.2221,0.0914,0.3135,1123.6139,0.17053,-403.046505,-403.038318,-403.037374,-403.078695,33.024,-1862.232103922,-1874.870135182,-1886.132039205,-1726.18313265 -gdb_77948,CN1C2C(O)C1C21CN1,2.54858,1.62514,1.14046,2.8059,76.7,-0.2325,0.0688,0.3014,1097.3145,0.159365,-419.088728,-419.080695,-419.079751,-419.120831,32.107,-1740.123245085,-1751.968732478,-1762.637640496,-1610.397054497 -gdb_77949,CN1C2C(O)C1C21CO1,2.55803,1.63744,1.14584,3.0872,72.79,-0.2405,0.0733,0.3139,1077.5404,0.146659,-438.972339,-438.964404,-438.963459,-439.004409,31.365,-1679.359038579,-1690.37746911,-1700.452753614,-1556.349704327 -gdb_77950,OC1C2C(O)C1C21CC1,3.29734,1.34704,1.09928,2.7187,76.29,-0.2416,0.0656,0.3073,1128.6568,0.159548,-422.947942,-422.940111,-422.939167,-422.979698,32.191,-1812.6538728501,-1824.62674457,-1835.295652588,-1683.070126805 -gdb_77951,OC1C2C(O)C1C21CN1,3.35206,1.35534,1.10768,3.7745,72.45,-0.2412,0.0612,0.3024,1101.0529,0.148414,-438.988803,-438.98115,-438.980206,-439.020426,31.26,-1689.6903467551,-1700.8857348241,-1710.961646837,-1566.40051598 -gdb_77952,OC1C2C(O)C1C21CO1,3.40147,1.3593,1.11319,3.8868,68.55,-0.2479,0.0573,0.3052,1079.756,0.135716,-458.871463,-458.863924,-458.86298,-458.903023,30.508,-1628.3293791901,-1638.707750541,-1648.190666549,-1511.737579481 -gdb_77953,CC1C2C(C#C)C1N2C,2.62564,1.39864,1.02917,0.4609,88.23,-0.2184,0.0378,0.2562,1217.7796,0.16901,-365.893658,-365.884624,-365.88368,-365.92683,35.068,-1902.9950885621,-1915.1022472081,-1926.364151231,-1767.8183548001 -gdb_77954,CC1C2C(C#N)C1N2C,2.67441,1.4039,1.03963,3.3071,82.43,-0.2371,0.0171,0.2542,1186.3151,0.158815,-382.002494,-381.993831,-381.992887,-382.035473,32.936,-1822.686486742,-1834.1372709741,-1844.806178992,-1693.7660177101 -gdb_77955,CC1C2C(C)C1C2C#C,3.22145,1.177,0.9705,0.8128,90.76,-0.2507,0.0481,0.2987,1288.3306,0.181227,-349.865493,-349.856123,-349.855178,-349.89978,35.645,-2033.9254689211,-2046.7109647961,-2058.565237315,-1893.0710337271 -gdb_77956,CC1C2C(C)C1C2C#N,3.2255,1.18669,0.97769,4.3646,84.92,-0.3006,0.0285,0.3291,1255.7771,0.171078,-365.97424,-365.96524,-365.964296,-366.008382,33.497,-1953.5610188001,-1965.6895127521,-1976.951416775,-1818.9929687681 -gdb_77957,CC1C2C(C)N1C2C#C,3.36838,1.20628,1.00203,1.6973,87.41,-0.2266,0.0298,0.2564,1243.781,0.169611,-365.890604,-365.881459,-365.880515,-365.924506,34.91,-1901.078676076,-1913.1161812231,-1924.378085246,-1766.3600238841 -gdb_77958,CC1C2C(C)N1C2C#N,3.36854,1.21667,1.00939,4.6147,81.57,-0.2476,0.0089,0.2566,1212.1379,0.159355,-381.997145,-381.988367,-381.987423,-382.030796,32.84,-1819.329941101,-1830.708561798,-1841.377469816,-1690.8311581171 -gdb_77959,CC1C2C(O)C1C2C#C,3.33456,1.19244,0.98753,1.2583,82.74,-0.2491,0.0443,0.2934,1223.4136,0.157768,-385.795676,-385.786679,-385.785735,-385.829174,34.447,-1853.7814402191,-1865.023263954,-1875.692171972,-1725.5468385241 -gdb_77960,CC1C2C(O)C1C2C#N,3.33484,1.20321,0.99506,3.186,77.17,-0.2735,0.0248,0.2983,1191.1182,0.147626,-401.903735,-401.89516,-401.894216,-401.936935,32.269,-1772.985263906,-1783.602716186,-1793.678628199,-1650.941038496 -gdb_77961,CN1C2C(O)C1C2C#C,3.43807,1.25008,1.02923,1.7291,80.01,-0.223,0.0355,0.2585,1165.5521,0.146171,-401.826759,-401.818368,-401.817424,-401.859314,32.987,-1724.682131122,-1735.4150450581,-1745.490957071,-1602.233162407 -gdb_77962,CN1C2C(O)C1C2C#N,3.45472,1.26207,1.03912,1.8402,74.43,-0.2438,0.0146,0.2585,1133.5013,0.135833,-417.934593,-417.926548,-417.925604,-417.966988,30.942,-1643.744765284,-1653.805617081,-1663.288533089,-1527.572769096 -gdb_77963,OC1C2C(O)C1C2C#C,3.67141,1.19325,1.01158,2.3211,75.32,-0.2442,0.042,0.2863,1161.5242,0.135345,-421.732826,-421.724831,-421.723886,-421.764887,32.117,-1678.00926672,-1688.102121476,-1697.584409975,-1561.987872692 -gdb_77964,OC1C2C(O)C1C2C#N,3.67306,1.20411,1.01972,2.3547,69.91,-0.2654,0.022,0.2875,1129.3085,0.125079,-437.8406,-437.832968,-437.832024,-437.872492,30.007,-1597.0342503421,-1606.465710612,-1615.355630615,-1487.28418126 -gdb_77965,CC1C2C(C)C1C2C=O,3.03867,1.21358,0.999,2.5744,84.39,-0.2447,-0.0242,0.2205,1260.8389,0.181253,-387.03961,-387.030205,-387.029261,-387.074807,34.395,-2006.509600711,-2019.2725062621,-2031.12740629,-1865.9701750351 -gdb_77966,CC1C2C(C)C1N2C=O,3.10709,1.18894,1.00023,4.1738,82.1,-0.2335,0.0148,0.2483,1254.8073,0.169994,-403.093592,-403.084488,-403.083543,-403.127756,33.555,-1891.7796202051,-1903.8422257121,-1915.103502226,-1756.9693516991 -gdb_77967,CC1C2C(C)N1C2C=O,3.21224,1.20405,1.01492,2.2439,80.47,-0.2365,-0.0316,0.2049,1234.0396,0.169347,-403.06477,-403.055492,-403.054548,-403.099741,33.775,-1873.693555807,-1885.6469747481,-1896.908878771,-1739.3896870641 -gdb_77968,CC1C2C(C=O)C1N2C,2.56766,1.39863,1.05596,2.1336,82.31,-0.2198,-0.0221,0.1977,1198.6944,0.168561,-403.068828,-403.059685,-403.058741,-403.102794,33.906,-1876.2399873291,-1888.2781199851,-1899.540024008,-1741.3054720411 -gdb_77969,CC1C2C(O)C1C2C=O,3.12441,1.23562,1.01842,0.9957,76.86,-0.2493,-0.0285,0.2208,1193.868,0.157899,-422.970526,-422.961577,-422.960632,-423.004332,33.158,-1826.8255361061,-1838.096852764,-1848.765133273,-1698.528183511 -gdb_77970,CC1C2C(O)C1N2C=O,3.30956,1.19494,1.02328,2.9399,75.14,-0.2385,0.0104,0.2489,1193.5399,0.146595,-439.027022,-439.018473,-439.017529,-439.060029,32.22,-1713.6731132261,-1724.306253231,-1734.3821652441,-1591.251754907 -gdb_77971,CN1C2C(O)C1C2C=O,3.25388,1.24946,1.05605,1.7071,74.24,-0.2376,-0.0307,0.2069,1149.8397,0.145718,-439.00235,-438.993893,-438.992949,-439.035621,31.843,-1698.191211178,-1708.882082011,-1718.957994024,-1575.935515235 -gdb_77972,OC1C2C(O)C1C2C=O,3.41085,1.25187,1.04235,1.9422,69.74,-0.2514,-0.0343,0.2171,1129.2212,0.135346,-458.907856,-458.899814,-458.89887,-458.940487,30.939,-1651.1663142271,-1661.229048551,-1670.711964559,-1535.246576657 -gdb_77973,OC1C2C(O)C1N2C=O,3.54102,1.19825,1.03977,4.1049,67.31,-0.244,0.0081,0.2521,1130.8955,0.123779,-474.959437,-474.951614,-474.950669,-474.99174,30.115,-1534.9296846121,-1544.240663154,-1553.1299556481,-1425.181498057 -gdb_77974,CC12C=CC(O)C1C2O,2.63174,1.56434,1.31678,2.4353,76.2,-0.2213,0.0023,0.2236,1050.3841,0.159176,-423.014271,-423.005851,-423.004906,-423.046528,33.522,-1854.2759173111,-1865.8791862301,-1876.547466739,-1725.0065532751 -gdb_77975,CC1C2C(C)C=CC12C,2.3776,1.48165,1.24848,0.1666,91.05,-0.2206,0.0214,0.242,1179.8291,0.205679,-351.163573,-351.154281,-351.153337,-351.196659,36.663,-2220.630731727,-2235.2422787921,-2248.28317083,-2065.6516964521 -gdb_77976,CC1C2C(C)C=CC12O,2.38989,1.50582,1.25726,1.2812,83.27,-0.225,0.0173,0.2423,1128.5694,0.181919,-387.085753,-387.076692,-387.075748,-387.118645,35.613,-2035.4647484981,-2048.4435171451,-2060.298417173,-1893.4789145771 -gdb_77977,CC1C2C(O)C=CC12C,2.4227,1.51086,1.26588,1.8422,83.29,-0.228,0.0067,0.2347,1121.9938,0.182263,-387.088023,-387.078989,-387.078045,-387.120933,35.429,-2036.8891939281,-2049.884905318,-2061.739805346,-1894.914655169 -gdb_77978,CC1C2C(O)C=CC12O,2.45379,1.55527,1.28673,1.3701,76.06,-0.2299,0.0057,0.2356,1064.7672,0.158219,-423.008294,-422.999417,-422.998473,-423.041101,34.458,-1850.525296018,-1861.841793324,-1872.510701342,-1721.6010619321 -gdb_77979,CC1C=CC2(C)C(O)C12,2.5289,1.49241,1.29123,1.6155,83.54,-0.2197,0.0082,0.2279,1118.0183,0.182267,-387.08952,-387.080631,-387.079687,-387.122212,35.215,-2037.8285749011,-2050.9152750961,-2062.770175124,-1895.7172391801 -gdb_77980,CC1C=CC2(O)C(O)C12,2.54543,1.5168,1.296,2.7413,76.03,-0.2296,-0.0003,0.2293,1067.4091,0.158715,-423.012109,-423.003587,-423.002643,-423.04442,33.999,-1852.9192428531,-1864.458505854,-1875.127413872,-1723.6837643031 -gdb_77981,CN1C2C(O)C=CC12C,2.60239,1.53505,1.30681,2.2828,80.48,-0.2185,-0.0001,0.2184,1079.9748,0.169802,-403.12005,-403.110995,-403.110051,-403.153029,34.844,-1908.382253327,-1920.475606775,-1931.737510798,-1772.828386656 -gdb_77982,OC1C2C(O)C=CC12O,2.64211,1.56173,1.33738,2.7494,67.87,-0.239,-0.0089,0.2301,999.4925,0.135283,-458.936305,-458.928064,-458.92712,-458.968463,32.521,-1669.0183177681,-1678.9561778011,-1688.4390938091,-1552.801768441 -gdb_77983,CC1C2C(C)CC12C#C,2.81183,1.23368,1.01257,0.9419,91.69,-0.2254,0.0413,0.2667,1271.1976,0.18105,-349.901225,-349.891793,-349.890849,-349.934788,36.557,-2056.3476205091,-2069.0942108261,-2080.949110854,-1915.0388687991 -gdb_77984,CC1C2C(C)CC12C#N,2.80629,1.24157,1.01757,4.5708,85.49,-0.263,0.0213,0.2843,1241.8494,0.171079,-366.009668,-366.000639,-365.999695,-366.04306,34.237,-1975.792407652,-1987.9027038431,-1999.164607866,-1840.7537258701 -gdb_77985,CC1C2C(C)NC12C#N,2.80162,1.28819,1.04504,3.9657,82.38,-0.2346,0.0095,0.2441,1203.8641,0.159453,-382.044842,-382.035979,-382.035035,-382.078031,33.646,-1849.2602378741,-1860.5855203061,-1871.254428324,-1720.4715457321 -gdb_77986,CC1C2C(C)OC12C#C,2.83835,1.30963,1.06187,1.8072,84.67,-0.2276,0.0208,0.2484,1201.6541,0.156861,-385.820272,-385.811155,-385.810211,-385.853562,34.938,-1869.215651583,-1880.3821742381,-1891.051082256,-1740.8505280161 -gdb_77987,CC1C2C(C)OC12C#N,2.83215,1.31791,1.06626,4.8701,78.58,-0.2573,-0.0014,0.256,1174.0433,0.146672,-401.9253,-401.91656,-401.915616,-401.95842,32.77,-1786.5174954911,-1797.0314087861,-1807.107320799,-1664.423069361 -gdb_77988,CC1C2C(O)CC12C#C,2.95646,1.24465,1.0328,1.3067,84.32,-0.2299,0.0367,0.2666,1205.8606,0.157487,-385.828908,-385.81974,-385.818796,-385.86228,35.269,-1874.6348193071,-1885.7693390031,-1896.438247021,-1746.321151478 -gdb_77989,CC1C2C(O)CC12C#N,2.95375,1.25299,1.03848,4.3113,78.28,-0.2671,0.0172,0.2842,1176.2247,0.147475,-401.936912,-401.928153,-401.927209,-401.970086,32.968,-1793.8041299991,-1804.306120623,-1814.382032636,-1671.743589355 -gdb_77990,CC1C2N(C)CC12C#N,2.8467,1.27803,1.03688,4.7597,82.94,-0.2232,0.0177,0.2409,1206.2092,0.1589,-382.039904,-382.030886,-382.029941,-382.073385,33.475,-1846.161598432,-1857.3896169691,-1868.057897478,-1717.556138918 -gdb_77991,CC1CC2(C#C)C(O)C12,3.06521,1.23048,1.03563,0.5302,84.46,-0.2269,0.0358,0.2627,1212.3622,0.157584,-385.828923,-385.819845,-385.8189,-385.862087,35.184,-1874.644231942,-1885.8352274481,-1896.503507957,-1746.200042241 -gdb_77992,CC1CC2(C#C)C1N2C,2.22059,1.45742,1.04917,1.5817,87.93,-0.2379,0.0331,0.2711,1230.3326,0.16885,-365.935697,-365.926425,-365.925481,-365.969252,35.605,-1929.3749394131,-1941.3327509171,-1952.59465494,-1794.4385415981 -gdb_77993,CC1CC2(C#N)C(O)C12,3.06318,1.23776,1.04045,3.3467,78.45,-0.2615,0.0159,0.2774,1183.298,0.147599,-401.936723,-401.928073,-401.927129,-401.969673,32.85,-1793.685530798,-1804.255919903,-1814.331831916,-1671.4844281381 -gdb_77994,CC1CC2(C#N)C1N2C,2.2248,1.46413,1.05442,5.0361,81.92,-0.2595,0.0119,0.2714,1203.2591,0.158735,-382.042539,-382.033654,-382.03271,-382.075896,33.423,-1847.815084647,-1859.1265618811,-1869.795469899,-1719.1318140171 -gdb_77995,CC1N2C(C)CC12C#C,2.9501,1.26134,1.04395,1.7617,88.03,-0.2246,0.0229,0.2475,1227.6428,0.169197,-365.937599,-365.928326,-365.927381,-365.970961,35.787,-1930.568461531,-1942.5256455261,-1953.78692204,-1795.510954479 -gdb_77996,CC1N2C(C)CC12C#N,2.94038,1.26967,1.04854,4.9332,81.87,-0.2498,0.0022,0.252,1199.3812,0.159067,-382.043721,-382.034836,-382.033892,-382.076901,33.578,-1848.556800285,-1859.868277519,-1870.537185537,-1719.7624605621 -gdb_77997,CC1NC2(C#N)C(N)C12,2.92688,1.28382,1.05667,3.1068,79.31,-0.2271,0.0077,0.2348,1172.3839,0.148843,-398.090429,-398.081797,-398.080852,-398.123372,32.977,-1729.262319313,-1739.843376071,-1749.918660575,-1606.696633924 -gdb_77998,CC1NC2(C#N)C(O)C12,3.04925,1.28228,1.07412,3.8329,74.8,-0.247,0.0001,0.2471,1142.7693,0.136283,-417.971684,-417.963391,-417.962447,-418.004348,31.751,-1667.019701603,-1676.924931168,-1686.407847176,-1551.016505336 -gdb_77999,CC1OC2(C#C)C(O)C12,3.07595,1.30509,1.08931,1.694,76.98,-0.2343,0.0104,0.2447,1142.1275,0.133607,-421.745868,-421.737251,-421.736307,-421.778667,33.263,-1686.193239098,-1695.8957832561,-1705.378699264,-1570.634946712 -gdb_78000,CC1OC2(C#N)C(N)C12,2.95465,1.31422,1.07727,3.8829,75.5,-0.2378,-0.0039,0.2339,1143.2306,0.136038,-417.969734,-417.961216,-417.960272,-418.0026,32.144,-1665.7960590531,-1675.5600990931,-1685.043015101,-1549.919619604 -gdb_78001,CC1OC2(C#N)C(O)C12,3.06497,1.31336,1.09309,4.1778,71.06,-0.2613,-0.0124,0.2489,1115.2482,0.123282,-437.849577,-437.841304,-437.84036,-437.882234,31.183,-1602.6673986351,-1611.696625636,-1620.586545639,-1493.397373938 -gdb_78002,CN1C2C(O)CC12C#C,3.15106,1.25494,1.05613,2.3619,80.82,-0.238,0.0282,0.2662,1169.7271,0.145434,-401.858542,-401.849545,-401.848601,-401.891751,34.376,-1744.626249669,-1754.978893151,-1765.054805164,-1622.58767184 -gdb_78003,CN1C2C(O)CC12C#N,3.14396,1.26347,1.06144,5.0734,74.87,-0.2577,0.0074,0.2651,1141.0148,0.135287,-417.965057,-417.956427,-417.955483,-417.998106,32.211,-1662.86119946,-1672.554958492,-1682.0378745,-1547.099594158 -gdb_78004,CN1CC2(C#C)C(O)C12,3.09661,1.27123,1.05968,1.7943,81.59,-0.206,0.0309,0.2369,1174.1451,0.145541,-401.857346,-401.848337,-401.847393,-401.890512,34.33,-1743.875748905,-1754.2208622791,-1764.296774292,-1621.810188189 -gdb_78005,CN1CC2(C#N)C(N)C12,3.02737,1.27692,1.05646,4.83,79.49,-0.2189,0.0177,0.2367,1168.8373,0.148298,-398.086577,-398.07784,-398.076895,-398.119632,32.834,-1726.845154645,-1737.360322958,-1747.435607462,-1604.3497502641 -gdb_78006,CN1CC2(C#N)C(O)C12,3.09126,1.27907,1.06515,5.114,75.62,-0.2242,0.0104,0.2346,1145.4611,0.135458,-417.964207,-417.955587,-417.954643,-417.997201,32.074,-1662.32781681,-1672.027850932,-1681.51076694,-1546.531698513 -gdb_78007,NC1C2C(O)CC12C#N,3.17884,1.25184,1.05973,3.6296,74.17,-0.2638,0.0141,0.2779,1135.3797,0.13761,-417.987394,-417.979258,-417.978314,-418.019853,31.48,-1676.877867993,-1686.881616471,-1696.364532479,-1560.746032381 -gdb_78008,OC1C2C(O)CC12C#C,3.3055,1.24126,1.06217,2.7865,76.66,-0.2273,0.0284,0.2557,1142.082,0.134555,-421.757621,-421.749135,-421.748191,-421.790222,33.318,-1693.568352375,-1703.353100212,-1712.83601622,-1577.885813207 -gdb_78009,OC1C2C(O)CC12C#N,3.30324,1.2497,1.06816,5.299,70.73,-0.2589,0.0093,0.2682,1112.5185,0.124486,-437.864731,-437.856659,-437.855715,-437.897127,31.018,-1612.1766700211,-1621.332026331,-1630.221946334,-1502.742865475 -gdb_78010,CC1C2C(C)CC12C=O,2.57714,1.26385,1.01523,3.3263,85.72,-0.2406,-0.0152,0.2254,1263.6847,0.181524,-387.083584,-387.074313,-387.073369,-387.11731,35.032,-2034.103681477,-2046.9506732341,-2058.805573262,-1892.641190062 -gdb_78011,CC1C2C(C)OC12C=O,2.61015,1.34251,1.07222,4.3282,78.83,-0.2426,-0.0251,0.2175,1192.2329,0.157097,-423.000096,-422.991073,-422.990129,-423.033656,33.575,-1845.3809772361,-1856.605858228,-1867.2747662461,-1716.9292574271 -gdb_78012,CC1C2C(O)CC12C=O,2.72746,1.26786,1.03474,2.4169,78.33,-0.2445,-0.0192,0.2252,1198.8313,0.15803,-423.010913,-423.001937,-423.000993,-423.044392,33.709,-1852.1687420891,-1863.423116004,-1874.092024022,-1723.666194051 -gdb_78013,CC1C2N(C)CC12C=O,2.6108,1.30354,1.03428,3.6168,82.86,-0.2142,-0.0192,0.195,1227.9128,0.169327,-403.113523,-403.104225,-403.103281,-403.147402,34.298,-1904.286502084,-1916.227370845,-1927.489274868,-1769.297393513 -gdb_78014,CC1CC2(C=O)C(O)C12,2.80063,1.25436,1.03625,2.2679,78.59,-0.2451,-0.0216,0.2235,1205.5951,0.157991,-423.009762,-423.000816,-422.999872,-423.043151,33.691,-1851.4464792301,-1862.7196784151,-1873.388586433,-1722.8874553821 -gdb_78015,CC1CC2(C=O)C1N2C,2.01309,1.55609,1.05844,3.2737,81.74,-0.2428,-0.0248,0.218,1215.1117,0.1694,-403.118682,-403.109563,-403.108619,-403.152339,34.191,-1907.523821015,-1919.577013887,-1930.83891791,-1772.395405446 -gdb_78016,CC1N2C(C)CC12C=O,2.75148,1.27472,1.04441,3.1773,81.68,-0.2369,-0.0291,0.2077,1222.5052,0.169542,-403.118911,-403.109735,-403.108791,-403.152542,34.411,-1907.6675205761,-1919.6849454351,-1930.946849458,-1772.522789773 -gdb_78017,CC1OC2(C=O)C(O)C12,2.80826,1.33611,1.10015,3.3852,71.11,-0.2454,-0.0336,0.2117,1132.5219,0.133848,-458.924602,-458.91607,-458.915126,-458.957692,31.908,-1661.6745799411,-1671.429834855,-1680.912750863,-1546.042869002 -gdb_78018,CN1C2C(O)CC12C=O,2.87596,1.28532,1.0552,2.7836,74.67,-0.2443,-0.0282,0.2161,1162.6993,0.145972,-439.041669,-439.032798,-439.031854,-439.075059,32.971,-1722.8642375491,-1733.295319656,-1743.371231669,-1600.683215177 -gdb_78019,CN1CC2(C=O)C(O)C12,2.80653,1.30522,1.05971,4.2262,75.39,-0.216,-0.0264,0.1896,1167.287,0.145855,-439.037379,-439.028457,-439.027513,-439.070827,32.919,-1720.172223939,-1730.571303087,-1740.6472151,-1598.027597089 -gdb_78020,OC1C2C(O)CC12C=O,3.0483,1.25511,1.06175,3.3392,70.72,-0.2449,-0.0249,0.2201,1136.3522,0.134999,-458.938407,-458.930066,-458.929121,-458.971228,31.78,-1670.3373416861,-1680.212450819,-1689.694739318,-1554.536830826 -gdb_78021,CC12CCC(O)C1C2O,2.53449,1.46804,1.29531,2.2527,77.7,-0.2387,0.0634,0.3022,1104.5649,0.183145,-424.225689,-424.216863,-424.215919,-424.258458,34.985,-1986.5999951591,-1999.7256009121,-2011.58050094,-1844.2809539591 -gdb_78022,CC12OCC(O)C1C2O,2.63183,1.53059,1.32759,2.7433,70.94,-0.2207,0.0522,0.2729,1049.1368,0.158719,-460.141252,-460.132608,-460.131664,-460.173895,33.638,-1797.2817848771,-1808.743864271,-1819.412772289,-1667.9986156431 -gdb_78023,CC1C2C(C)CCC12C,2.23277,1.40162,1.2176,0.1241,92.47,-0.2482,0.0795,0.3276,1243.809,0.229559,-352.371145,-352.361371,-352.360427,-352.404939,38.167,-2350.5414099611,-2366.6276031761,-2380.854487224,-2182.6356892861 -gdb_78024,CC1C2C(C)CCC12O,2.24155,1.42157,1.22442,1.2502,84.95,-0.2419,0.0778,0.3196,1193.5833,0.205915,-388.29504,-388.285547,-388.284603,-388.328541,37.079,-2166.451604667,-2180.9363949141,-2193.977286952,-2011.476961955 -gdb_78025,CC1C2C(C)COC12C,2.32031,1.46828,1.2511,1.319,85.34,-0.2217,0.0795,0.3012,1182.5233,0.205333,-388.29139,-388.281753,-388.280809,-388.325221,36.75,-2164.161196817,-2178.5556257681,-2191.596517806,-2009.3936320751 -gdb_78026,CC1C2C(C)OCC12C,2.38123,1.4552,1.26089,1.4169,85.73,-0.2419,0.0842,0.3261,1176.2488,0.20573,-388.29822,-388.288866,-388.287921,-388.331444,36.457,-2168.4470832871,-2183.0190972851,-2196.059361814,-2013.298620582 -gdb_78027,CC1C2C(C)OCC12O,2.39038,1.47604,1.2683,1.3721,78.21,-0.2463,0.0754,0.3217,1126.1849,0.182048,-424.220272,-424.211192,-424.210248,-424.253222,35.382,-1983.2007789061,-1996.166997373,-2008.021897401,-1840.9953168351 -gdb_78028,CC1C2C(O)CCC12C,2.29112,1.43659,1.23993,1.3591,85.33,-0.2488,0.074,0.3228,1181.5252,0.205916,-388.295581,-388.285961,-388.285017,-388.329549,36.97,-2166.7910870361,-2181.19618364,-2194.237075678,-2012.109491027 -gdb_78029,CC1C2C(O)CCC12O,2.30378,1.45997,1.24794,1.6169,77.88,-0.2435,0.0717,0.3152,1130.2467,0.182214,-424.219584,-424.210219,-424.209275,-424.25333,35.901,-1982.7690527141,-1995.556431116,-2007.411331144,-1841.063087807 -gdb_78030,CC1C2C(O)COC12C,2.35635,1.59533,1.27871,1.7614,78.52,-0.2299,0.0672,0.2971,1105.8409,0.181455,-424.215349,-424.205986,-424.205042,-424.24908,35.513,-1980.1115520991,-1992.900185519,-2004.755085547,-1838.396174557 -gdb_78031,CC1CCC2(C)C(O)C12,2.3943,1.41244,1.26131,1.3974,85.29,-0.2384,0.0685,0.307,1179.6357,0.206095,-388.2984,-388.289011,-388.288067,-388.331671,36.837,-2168.5600349071,-2183.1100860901,-2196.150978128,-2013.441065125 -gdb_78032,CC1CCC2(O)C(O)C12,2.39726,1.43496,1.26866,1.9923,77.81,-0.2339,0.0635,0.2975,1128.9366,0.182349,-424.221017,-424.211879,-424.210935,-424.254067,35.786,-1983.6682731111,-1996.5980960561,-2008.4529960841,-1841.5255619401 -gdb_78033,CC1COC2(C)C(O)C12,2.50345,1.47202,1.31188,1.2033,77.72,-0.2318,0.077,0.3088,1114.6957,0.181931,-424.217965,-424.208727,-424.207783,-424.251432,35.29,-1981.7531156431,-1994.620187688,-2006.475087716,-1839.8720757251 -gdb_78034,CC1OCC2(C)C(O)C12,2.54731,1.46161,1.3053,2.1605,78.09,-0.2322,0.0768,0.309,1114.5263,0.182755,-424.224611,-424.215832,-424.214888,-424.2573,34.588,-1985.9235404571,-1999.078639133,-2010.933539161,-1843.5542985371 -gdb_78035,CC1OCC2(C)C1N2C,2.25621,1.53198,1.30689,0.801,82.19,-0.2184,0.0862,0.3046,1143.3998,0.193442,-404.333541,-404.324151,-404.323207,-404.367033,35.834,-2042.0071573321,-2055.667400753,-2068.115296786,-1893.404241006 -gdb_78036,CC1OCC2(O)C(O)C12,2.55263,1.4821,1.31402,0.8824,70.54,-0.232,0.0649,0.297,1064.3023,0.159053,-460.145671,-460.137177,-460.136233,-460.178079,33.518,-1800.0547471481,-1811.6109528921,-1822.2798609101,-1670.6241132991 -gdb_78037,CN1C2C(O)CCC12C,2.44344,1.4483,1.27308,2.3859,82.15,-0.2138,0.0676,0.2814,1141.5211,0.193803,-404.330711,-404.321174,-404.32023,-404.364997,36.207,-2040.231306862,-2053.79930646,-2066.247202493,-1892.126632682 -gdb_78038,OC1C2C(O)CCC12O,2.54021,1.49201,1.30393,1.766,70.27,-0.237,0.0607,0.2977,1053.6313,0.159449,-460.148954,-460.140401,-460.139457,-460.18146,33.902,-1802.1148591951,-1813.634041908,-1824.302949926,-1672.7457212281 -gdb_78039,CC1(C)C2C(O)C(=N)N12,2.51265,1.42778,1.26491,3.1575,77.23,-0.2407,0,0.2406,1105.8263,0.157883,-419.165577,-419.156478,-419.155534,-419.198784,34.705,-1788.3466842261,-1799.5232470251,-1810.192155043,-1659.313263574 -gdb_78040,CC1(C)C2C(O)C(=O)N12,2.52419,1.45411,1.27973,2.7065,72.58,-0.2381,-0.015,0.2231,1080.0749,0.14531,-439.066549,-439.057446,-439.056501,-439.099838,34.03,-1738.4766614691,-1748.7621614881,-1758.8374459921,-1616.232260688 -gdb_78041,CC1(C)C2C1C(=O)C2O,2.88659,1.23031,1.11621,2.8983,76.87,-0.2387,-0.0171,0.2216,1185.9292,0.157029,-423.015062,-423.005831,-423.004887,-423.04867,34.811,-1854.7722769301,-1865.8666360501,-1876.535544068,-1726.3506775531 -gdb_78042,CC1(O)C2C1C(=O)C2O,2.93241,1.23801,1.11579,2.7426,69.89,-0.2401,-0.0203,0.2198,1137.3779,0.133241,-458.938905,-458.930005,-458.929061,-458.972156,33.677,-1670.6498411681,-1680.1741727701,-1689.657088778,-1555.119159178 -gdb_78043,CC1C2C(C1=O)C2(C)C,2.75055,1.24274,1.10417,3.3034,84.19,-0.2329,-0.0077,0.2252,1237.0394,0.180616,-387.09452,-387.085066,-387.084121,-387.128147,36.048,-2040.966119901,-2053.6982775111,-2065.55255003,-1899.4415050951 -gdb_78044,CC1C2C(C1=O)C2(C)O,2.79056,1.251,1.10465,2.4653,77.12,-0.234,-0.0102,0.2238,1187.8336,0.156774,-423.019088,-423.009924,-423.00898,-423.052442,34.968,-1857.2986281641,-1868.4350303871,-1879.1039384051,-1728.717641501 -gdb_78045,CC1C2N(C1=O)C2(C)C,2.75009,1.32194,1.13709,3.9172,80.1,-0.237,-0.0071,0.23,1190.8621,0.168803,-403.145071,-403.135656,-403.134712,-403.178729,35.32,-1924.083156016,-1935.950606224,-1947.212510247,-1788.955367956 -gdb_78046,CC1N2C(C1=O)C2(C)C,2.7526,1.29084,1.142,2.4726,80.95,-0.2363,-0.0222,0.214,1194.4831,0.168669,-403.134602,-403.125246,-403.124302,-403.168148,35.35,-1917.513764295,-1929.4182375341,-1940.680141557,-1782.315695227 -gdb_78047,CN1C2C(C1=O)C2(C)C,2.68739,1.34088,1.21111,3.7929,80.69,-0.2291,0.0175,0.2466,1155.3913,0.16939,-403.150304,-403.140931,-403.139987,-403.183918,35.03,-1927.366910613,-1939.2607161991,-1950.522620222,-1792.211512157 -gdb_78048,CN1C2C(C1=O)C2(C)O,2.71885,1.35229,1.22042,2.9226,73.54,-0.2322,0.0154,0.2476,1103.5482,0.145561,-439.074751,-439.065653,-439.064709,-439.108108,33.946,-1743.623490287,-1753.912127851,-1763.988039864,-1621.421760118 -gdb_78049,CC1(C)C2C1C(O)C2O,2.96194,1.15232,1.08878,1.4336,78.9,-0.2426,0.0616,0.3042,1241.9583,0.18119,-424.193942,-424.184577,-424.183633,-424.227253,36.547,-1966.6784669361,-1979.4658453381,-1991.320745366,-1824.6995356141 -gdb_78050,CC1(O)C2C1C(O)C2O,3.02439,1.15639,1.08779,2.6207,71.64,-0.2451,0.0597,0.3048,1193.0827,0.157289,-460.117382,-460.108272,-460.107328,-460.15047,35.501,-1782.3031450471,-1793.4728052471,-1804.141713265,-1653.299217318 -gdb_78051,CC1C(O)C2N1C2(C)C,2.8199,1.18881,1.10111,0.8219,82.68,-0.2239,0.0652,0.2891,1259.6687,0.192259,-404.309142,-404.299349,-404.298405,-404.342887,37.724,-2026.6965652411,-2040.103922535,-2052.551818568,-1878.252408692 -gdb_78052,CC1C2C(C1C)C2(C)C,2.70197,1.1465,1.05595,0.0661,93.58,-0.2423,0.0899,0.3322,1357.2216,0.227526,-352.341296,-352.331137,-352.330193,-352.375293,39.694,-2331.81089382,-2347.6554960701,-2361.882380118,-2164.0325574721 -gdb_78053,CC1C2C(C1C)C2(C)O,2.75285,1.15096,1.05523,1.332,86.06,-0.2376,0.076,0.3136,1308.1314,0.203664,-388.265301,-388.255381,-388.254437,-388.299112,38.654,-2147.7901145161,-2162.0069584201,-2175.047850458,-1993.0099995941 -gdb_78054,CC1C2C(C1O)C2(C)C,2.79877,1.14767,1.06778,1.575,86.18,-0.2409,0.0704,0.3113,1302.3766,0.204146,-388.266695,-388.256837,-388.255893,-388.300446,38.387,-2148.6648620621,-2162.9206115241,-2175.961503562,-1993.8470966001 -gdb_78055,CC1C2C(C1O)C2(C)O,2.8534,1.15205,1.06675,0.6146,78.78,-0.2372,0.0667,0.3039,1253.2279,0.18032,-424.190687,-424.181101,-424.180157,-424.224202,37.31,-1964.6359251411,-1977.2846240541,-1989.1395240821,-1822.785005655 -gdb_78056,CC1C2C(C=O)C1C2=O,2.92279,1.32843,1.07595,2.1936,74.02,-0.2492,-0.0376,0.2117,1125.1811,0.134021,-421.789249,-421.780796,-421.779852,-421.822766,30.868,-1713.4152070271,-1723.2206626611,-1732.703578669,-1598.3074661031 -gdb_78057,CC1C2N(C=O)C1C2=O,2.69914,1.42003,1.09262,3.4845,72.22,-0.2518,-0.0188,0.233,1101.5312,0.122614,-437.841218,-437.83304,-437.832096,-437.874161,30.101,-1597.4220509041,-1606.51089126,-1615.400811263,-1488.331493781 -gdb_78058,CN1C2C(C=O)C1C2=O,3.30655,1.19043,0.98235,2.3728,72.46,-0.2441,-0.0335,0.2106,1180.4654,0.122291,-437.825862,-437.817588,-437.816644,-437.85908,30.189,-1587.7860227,-1596.814622192,-1605.704542195,-1478.868030552 -gdb_78059,OC1C2N(C=N)C1C2=O,3.0157,1.41771,1.13888,4.1963,69.46,-0.2298,-0.0196,0.2102,1051.9062,0.111215,-453.8614,-453.853449,-453.852504,-453.89386,29.805,-1461.482266198,-1469.8243708441,-1478.120667333,-1358.4659961951 -gdb_78060,OC1C2N(C=O)C1C2=O,3.21793,1.4003,1.15163,1.4216,64.21,-0.2641,-0.0335,0.2306,1019.795,0.099258,-473.766236,-473.758551,-473.757606,-473.798509,28.554,-1414.036938217,-1421.657407513,-1429.360707997,-1317.640888164 -gdb_78061,CC1C2C(C=O)C2C1=O,2.35884,1.31495,1.19051,3.4157,74.48,-0.2511,-0.0438,0.2073,1127.8553,0.134177,-421.823608,-421.815101,-421.814157,-421.857133,31.172,-1734.975788758,-1744.7473589061,-1754.2302749141,-1619.873067906 -gdb_78062,CC1C2C(C=O)N2C1=O,2.08118,1.72128,1.64344,4.9331,70.02,-0.2494,-0.0578,0.1915,959.5278,0.122482,-437.868179,-437.859828,-437.858884,-437.901138,30.283,-1614.3403210531,-1623.320602352,-1632.210522355,-1505.2598040741 -gdb_78063,CC1C2C(N2C=O)C1=O,3.71994,1.0808,0.89474,4.2815,72.67,-0.2491,-0.0333,0.2158,1265.4229,0.122287,-437.871418,-437.862965,-437.862021,-437.904879,30.434,-1616.3728227041,-1625.289098085,-1634.1790180881,-1507.607315243 -gdb_78064,CC1N2C(C=O)C2C1=O,2.08403,1.69614,1.62558,3.2347,70.9,-0.2463,-0.0635,0.1828,964.4747,0.122147,-437.854728,-437.84632,-437.845376,-437.887814,30.434,-1605.8996974941,-1614.84421078,-1623.734130783,-1496.898874158 -gdb_78065,CN1C2C(C=O)C2C1=O,2.21619,1.66827,1.4891,4.4789,70.59,-0.2376,-0.0444,0.1932,982.7002,0.122952,-437.878093,-437.869624,-437.86868,-437.911836,30.094,-1620.561445279,-1629.467680516,-1638.357600519,-1511.972895356 -gdb_78066,OC1C2C(C=O)C2C1=O,2.45408,1.34163,1.22838,3.5083,67.58,-0.2477,-0.0412,0.2065,1067.5996,0.110636,-457.748582,-457.740336,-457.739392,-457.781894,29.933,-1551.5630656751,-1559.7206826751,-1568.0176066731,-1449.441623506 -gdb_78067,OC1C2C(C=O)N2C1=N,2.10771,1.81544,1.65192,2.7926,67.44,-0.2532,-0.0731,0.18,919.536,0.112271,-453.897311,-453.889603,-453.888659,-453.929575,28.838,-1484.0167418971,-1492.5113312301,-1500.8082552281,-1380.8774801301 -gdb_78068,OC1C2C(C=O)N2C1=O,2.11685,1.82037,1.66826,4.3153,62.66,-0.2559,-0.0816,0.1743,901.6439,0.099666,-473.794796,-473.787066,-473.786122,-473.827313,28.259,-1431.9585952571,-1439.550826648,-1447.254754641,-1335.7156574001 -gdb_78069,OC1C2C(N2C=O)C1=O,3.9434,1.07943,0.89793,2.548,65.38,-0.2581,-0.0433,0.2148,1211.1033,0.098588,-473.790802,-473.782537,-473.781592,-473.824329,29.204,-1429.452324311,-1436.7088383871,-1444.412138871,-1333.843170544 -gdb_78070,CC1C(O)C2C(C=O)N12,2.08266,1.6885,1.56632,2.4909,72.34,-0.2381,-0.021,0.2171,995.4284,0.145616,-439.032266,-439.023282,-439.022338,-439.065913,32.807,-1716.9637704221,-1727.323944012,-1737.399856025,-1594.9440178631 -gdb_78071,CC1C2C(C1C)N2C=O,3.58892,1.02553,0.85916,3.8062,82.28,-0.2386,0.0053,0.2439,1378.3502,0.169552,-403.127913,-403.118766,-403.117822,-403.161796,34.001,-1913.316356594,-1925.3519792141,-1936.613883237,-1778.3297580591 -gdb_78072,CC1C2C(C1O)N2C=O,3.79119,1.03059,0.87133,4.2128,75.11,-0.2429,0.0024,0.2453,1319.6128,0.145866,-439.052037,-439.043104,-439.04216,-439.085741,32.823,-1729.3702508611,-1739.7624274101,-1749.8383394231,-1607.386266315 -gdb_78073,CC1C2C(C=O)C2C1C,2.20438,1.24336,1.2114,3.5708,84.21,-0.2374,-0.0181,0.2193,1214.3629,0.181417,-387.070249,-387.0609,-387.059956,-387.104389,34.916,-2025.735848962,-2038.5338950171,-2050.388795045,-1884.5331462731 -gdb_78074,CC1C2C(C=O)C2C1O,2.2605,1.30921,1.28602,4.6195,76.76,-0.2323,-0.0129,0.2194,1133.593,0.158074,-423.000352,-422.991393,-422.990449,-423.034009,33.49,-1845.5416195401,-1856.8066611081,-1867.4755691261,-1717.1507681041 -gdb_78075,CC1C2C(C=O)N2C1C,1.98331,1.59265,1.52287,2.2315,80.5,-0.2384,-0.0362,0.2021,1065.4285,0.169795,-403.104807,-403.095705,-403.094761,-403.138354,33.961,-1898.8171336401,-1910.8809941651,-1922.142898188,-1763.6196920811 -gdb_78076,OC1C2C(C1O)N2C=O,4.05599,1.02558,0.87789,4.1342,67.62,-0.2476,-0.0026,0.245,1264.0534,0.122983,-474.978135,-474.969764,-474.96882,-475.01131,30.924,-1546.6628478941,-1555.6299515041,-1564.5198715071,-1437.4618491871 -gdb_78077,OC1C2C(C=O)C2C1O,2.12913,1.81615,1.61873,3.4566,68.26,-0.2568,-0.0409,0.2159,940.5164,0.135814,-458.937667,-458.929768,-458.928823,-458.969891,30.48,-1669.8729850261,-1680.0254531371,-1689.5077416361,-1553.697851293 -gdb_78078,CC12CC(C#C)C1C2O,3.23166,1.27999,1.08991,1.544,81.87,-0.2436,0.0409,0.2845,1165.7493,0.157306,-385.827906,-385.818749,-385.817805,-385.861177,35.137,-1874.006055289,-1885.1474775841,-1895.816385602,-1745.6290090511 -gdb_78079,CC12CC(C#N)C1C2O,3.255,1.28955,1.10193,4.267,76.39,-0.2654,0.0279,0.2933,1135.6983,0.147238,-401.936772,-401.928054,-401.92711,-401.969795,32.918,-1793.7162787391,-1804.243997232,-1814.319909245,-1671.560984236 -gdb_78080,CC12NC(C#N)C1C2O,3.18005,1.30327,1.10342,5.9924,73.01,-0.2429,0.0096,0.2525,1120.6706,0.13579,-417.9683,-417.959839,-417.958895,-418.001151,32.053,-1664.896211147,-1674.6960192,-1684.178935208,-1549.010359063 -gdb_78081,CC12OC(C#C)C1C2O,3.16272,1.33973,1.12372,1.8197,74.87,-0.2322,0.0128,0.245,1115.2383,0.133203,-421.743399,-421.734598,-421.733654,-421.776464,33.434,-1684.6439193771,-1694.231001879,-1703.713917887,-1569.252544385 -gdb_78082,CC12OC(C#N)C1C2O,3.22162,1.36652,1.14308,4.9257,69.66,-0.2586,-0.001,0.2575,1078.7982,0.122543,-437.846528,-437.837975,-437.837031,-437.879468,31.625,-1600.754123694,-1609.607648175,-1618.497568178,-1491.6616840441 -gdb_78083,CC1C2C(CC12C)C#C,2.65568,1.21549,0.99233,0.9601,89.81,-0.2424,0.0535,0.2959,1295.3247,0.180797,-349.901076,-349.891643,-349.890699,-349.934779,36.429,-2056.254121668,-2069.0000844761,-2080.854984504,-1915.0332212181 -gdb_78084,CC1C2C(CC12C)C#N,2.65518,1.22257,0.99657,4.4022,84.26,-0.2649,0.0339,0.2988,1265.5929,0.170657,-366.009985,-366.000939,-365.999994,-366.043496,34.255,-1975.991328005,-1988.0909565431,-1999.352233057,-1841.0273197941 -gdb_78085,CC1C2C(CC12O)C#C,2.73285,1.21227,0.99539,1.9817,82.48,-0.2462,0.0515,0.2978,1250.6572,0.156984,-385.82355,-385.814325,-385.813381,-385.857097,35.402,-1871.2726260851,-1882.3713777681,-1893.040285786,-1743.0687723311 -gdb_78086,CC1C2C(CC12O)C#N,2.73429,1.21774,0.99868,5.4903,76.97,-0.2676,0.032,0.2996,1221.7811,0.14679,-401.931954,-401.923104,-401.92216,-401.965324,33.241,-1790.6929403771,-1801.1378276821,-1811.213739695,-1668.7553914971 -gdb_78087,CC1C2C(NC12C)C#N,2.75728,1.26832,1.03431,3.509,80.83,-0.2338,0.0144,0.2482,1215.3451,0.159057,-382.044618,-382.03564,-382.034696,-382.078115,33.673,-1849.119675858,-1860.3727947551,-1871.041702773,-1720.5242564881 -gdb_78088,CC1C2C(OC12C)C#C,2.80869,1.27563,1.04036,1.6689,82.5,-0.2373,0.0249,0.2622,1221.8373,0.156467,-385.820014,-385.810757,-385.809813,-385.853675,34.971,-1869.0537542611,-1880.1324256561,-1890.801333674,-1740.9214365331 -gdb_78089,CC1C2C(OC12C)C#N,2.81163,1.28384,1.04613,4.407,77.04,-0.2584,0.0036,0.262,1192.6314,0.146158,-401.925836,-401.916938,-401.915994,-401.959308,32.917,-1786.8538403151,-1797.2686071881,-1807.344519201,-1664.9802973531 -gdb_78090,CC1N2C(CC12C)C#C,2.64253,1.27851,1.02946,2.0357,86.31,-0.2291,0.0408,0.2699,1247.6132,0.16894,-365.939877,-365.930583,-365.929639,-365.973426,35.702,-1931.997927033,-1943.9419333391,-1955.203837362,-1797.057764164 -gdb_78091,CC1N2C(CC12C)C#N,2.64232,1.28688,1.03454,5.2953,80.71,-0.2487,0.0197,0.2685,1218.2956,0.158708,-382.047193,-382.038272,-382.037328,-382.080552,33.591,-1850.735511533,-1862.0243984431,-1872.693306461,-1722.053495921 -gdb_78092,CN1C2C(CC12C)C#N,2.80065,1.23438,1.02108,3.9379,81.46,-0.2512,0.0298,0.2811,1225.5139,0.15859,-382.045134,-382.036197,-382.035253,-382.078582,33.485,-1849.4434705021,-1860.7223172681,-1871.391225286,-1720.817303191 -gdb_78093,OC1C2C(CC12O)C#C,2.80956,1.22633,1.01072,1.6892,75,-0.2473,0.0496,0.2969,1193.3262,0.133522,-421.748763,-421.739889,-421.738945,-421.781982,34.037,-1688.0098776531,-1697.5511519981,-1707.034068006,-1572.7151390471 -gdb_78094,OC1C2C(CC12O)C#N,2.81408,1.23212,1.01481,5.0762,69.68,-0.2659,0.0303,0.2962,1164.1674,0.123375,-437.857085,-437.848618,-437.847674,-437.890089,31.827,-1607.3787362071,-1616.286226462,-1625.176146465,-1498.3264571331 -gdb_78095,CC12CC(C=O)C1C2O,3.07803,1.35925,1.12968,3.2875,76.33,-0.2396,-0.038,0.2016,1128.5649,0.158154,-423.00887,-423.000146,-422.999202,-423.041988,33.117,-1850.8867412021,-1862.299247385,-1872.9681554031,-1722.1576624151 -gdb_78096,CC12CN(C=O)C1C2O,2.98043,1.27679,1.08323,4.5126,74.62,-0.2305,0.0238,0.2544,1161.0583,0.146436,-439.067319,-439.058476,-439.057532,-439.100795,32.739,-1738.959843399,-1749.408495758,-1759.484407771,-1616.832786801 -gdb_78097,CC12OC(C=O)C1C2O,3.22268,1.33958,1.14698,2.7087,68.94,-0.241,-0.0226,0.2184,1094.4858,0.132967,-458.921283,-458.912508,-458.911564,-458.954742,32.331,-1659.5918775701,-1669.194647797,-1678.677563805,-1544.1917174521 -gdb_78098,CC1C2C(CC12C)C=O,2.62734,1.14832,0.93903,3.247,84.46,-0.2435,-0.0183,0.2252,1332.5823,0.18087,-387.079776,-387.070349,-387.069405,-387.114045,35.195,-2031.714127205,-2044.4632275581,-2056.318127586,-1890.592373177 -gdb_78099,CC1C2C(CC12O)C=O,2.69419,1.14731,0.94168,3.8378,76.99,-0.2432,-0.0199,0.2233,1285.5088,0.157139,-423.002366,-422.993173,-422.992229,-423.036447,34.127,-1846.8054226661,-1857.9236271281,-1868.5925351461,-1718.6806350461 -gdb_78100,CC1C2C(OC12C)C=O,2.69171,1.22704,0.99824,3.1144,77.02,-0.2401,-0.0322,0.2079,1249.4094,0.156293,-422.999754,-422.990447,-422.989503,-423.034126,33.929,-1845.1663691581,-1856.2130375941,-1866.8819456121,-1717.224186657 -gdb_78101,CC1C2N(CC12C)C=O,2.79172,1.2589,1.045,4.2737,81.81,-0.2298,0.0275,0.2573,1225.9432,0.17001,-403.144214,-403.135013,-403.134068,-403.178158,34.079,-1923.545380803,-1935.5471179371,-1946.808394451,-1788.597060317 -gdb_78102,CC1C2N(CC12O)C=O,2.83055,1.27136,1.05286,4.2288,74.18,-0.2315,0.0238,0.2553,1170.898,0.146298,-439.065155,-439.056248,-439.055304,-439.098792,32.969,-1737.601913923,-1748.010405706,-1758.086317719,-1615.575886274 -gdb_78103,CC1N2C(CC12C)C=O,2.61901,1.28659,1.03632,3.0272,80.09,-0.2366,-0.0232,0.2133,1231.1643,0.16885,-403.120886,-403.111579,-403.110635,-403.15502,34.457,-1908.906850851,-1920.8420720311,-1932.103976054,-1774.077757075 -gdb_78104,CN1C2C(CC12C)C=O,2.79636,1.15221,0.95989,2.6973,81.83,-0.2427,-0.0231,0.2196,1293.226,0.168821,-403.114896,-403.105595,-403.104651,-403.149062,34.428,-1905.148071941,-1917.0870581751,-1928.348962198,-1770.3390584531 -gdb_78105,OC1C2C(CC12O)C=O,2.79465,1.15607,0.95688,3.3049,69.76,-0.2448,-0.0212,0.2237,1227.5281,0.133579,-458.927391,-458.91852,-458.917576,-458.961199,32.802,-1663.4247025421,-1672.9672319051,-1682.450147913,-1548.2435430651 -gdb_78106,OC1C2N(CC12O)C=O,3.01266,1.29097,1.09083,4.1904,67.09,-0.2328,0.02,0.2528,1106.6903,0.122668,-474.988034,-474.979469,-474.978525,-475.021241,31.635,-1552.8745594851,-1561.719926349,-1570.609846352,-1443.693641066 -gdb_78107,CC1(C)CC2(O)C(O)C12,2.18836,1.61263,1.13668,2.0129,78.71,-0.2356,0.0636,0.2992,1157.8002,0.179935,-424.193094,-424.183387,-424.182442,-424.226531,37.796,-1966.146339304,-1978.719109628,-1990.573382147,-1824.2464741161 -gdb_78108,CC1(O)CC2(O)C(O)C12,2.27098,1.6024,1.14834,1.4956,71.63,-0.2326,0.0689,0.3015,1109.7739,0.156563,-460.123294,-460.114045,-460.1131,-460.156278,36.397,-1786.0129782551,-1797.095414704,-1807.763695213,-1656.94378959 -gdb_78109,CC12CC(C)(C)C1C2O,2.16974,1.5948,1.12865,1.6158,86.13,-0.2367,0.0729,0.3096,1207.7586,0.203756,-388.271429,-388.261536,-388.260592,-388.304982,38.796,-2151.6354896681,-2165.8692763151,-2178.910168353,-1996.6934774241 -gdb_78110,CC12CC(C)(O)C1C2O,2.25638,1.62679,1.15742,2.8181,78.63,-0.2303,0.0609,0.2912,1147.6624,0.180776,-424.205566,-424.196263,-424.195319,-424.238565,36.981,-1973.972631552,-1986.7989155121,-1998.65381554,-1831.7979174221 -gdb_78111,CC12OC(C)(C)C1C2O,2.21177,1.71536,1.19069,1.8183,78.59,-0.2292,0.0728,0.302,1133.5835,0.179797,-424.198744,-424.189211,-424.188267,-424.23204,37.147,-1969.691765154,-1982.373722044,-1994.228622072,-1827.7034211971 -gdb_78112,CC1C2C1(C)CC2(C)C,2.49694,1.28948,1.04765,0.233,93.71,-0.2379,0.0897,0.3276,1327.0732,0.226986,-352.347718,-352.33742,-352.336476,-352.381766,40.201,-2335.840756618,-2351.5981351171,-2365.825019165,-2168.0944232291 -gdb_78113,CC1C2C1(C)CC2(C)O,2.55571,1.29572,1.05356,1.13,86.7,-0.2355,0.0786,0.3141,1280.3357,0.203344,-388.27495,-388.264924,-388.263979,-388.308767,39.074,-2153.8449488571,-2167.9952768071,-2181.035541336,-1999.0685989891 -gdb_78114,CC1C2C1(C)OC2(C)C,2.58589,1.34493,1.08809,1.5093,86.59,-0.2217,0.0922,0.3139,1262.5614,0.202614,-388.274771,-388.264639,-388.263694,-388.308711,39.01,-2153.732624746,-2167.8164367421,-2180.856701271,-1999.0334584851 -gdb_78115,CC1C2C1(O)CC2(C)C,2.60913,1.28679,1.06274,1.1486,86.35,-0.2411,0.0761,0.3171,1274.7106,0.20337,-388.271665,-388.261655,-388.26071,-388.305427,39.036,-2151.783581792,-2165.9439498861,-2178.984214415,-1996.9727189291 -gdb_78116,CC1C2C1(O)CC2(C)O,2.67638,1.29131,1.06803,2.3682,79.3,-0.2394,0.0741,0.3135,1228.2807,0.17957,-424.198283,-424.1885,-424.187556,-424.231873,37.973,-1969.4024835051,-1981.927563145,-1993.782463173,-1827.598627194 -gdb_78117,CN1C2C1(C)CC2(C)C,2.58466,1.33173,1.08314,1.3301,90.92,-0.2055,0.0914,0.2969,1280.0232,0.214998,-368.380226,-368.370083,-368.369138,-368.414104,39.494,-2207.635647846,-2222.6011099871,-2236.234370521,-2046.160011894 -gdb_78118,CN1C2C1(C)CC2(C)O,2.64414,1.33851,1.08918,0.6305,83.77,-0.2087,0.0802,0.289,1233.2001,0.191243,-404.307052,-404.297127,-404.296183,-404.340776,38.436,-2025.385071431,-2038.7095975371,-2051.15749357,-1876.927737193 -gdb_78119,CC1C2C(C#C)C(=O)N12,2.26663,1.60462,1.31448,3.6099,74.75,-0.2468,-0.0175,0.2293,1033.2418,0.122481,-400.692721,-400.684331,-400.683386,-400.725643,31.435,-1640.9146996941,-1649.8711356511,-1658.760428145,-1532.0669885541 -gdb_78120,CC1C2C(C#N)C(=N)N12,2.25274,1.62298,1.32987,2.3807,74.39,-0.2635,-0.0179,0.2457,1021.3596,0.124397,-396.898022,-396.889881,-396.888937,-396.930809,30.232,-1608.8678150641,-1617.9798732531,-1626.869793256,-1499.5752000431 -gdb_78121,CC1C2C(C#N)C(=O)N12,2.25834,1.63606,1.32856,3.8623,69.73,-0.2712,-0.037,0.2342,1004.4567,0.112095,-416.797805,-416.789762,-416.788818,-416.830572,29.409,-1558.251684106,-1566.5366854331,-1574.833609431,-1455.6840830381 -gdb_78122,CC1C2C1C(=O)C2C#C,2.87692,1.28861,1.07566,3.3537,80.13,-0.2372,-0.0191,0.2181,1165.3978,0.13401,-384.644918,-384.636319,-384.635375,-384.67817,32.43,-1759.5220583111,-1769.2365251401,-1778.719441148,-1644.5040511741 -gdb_78123,CC1C2C1C(=O)C2C#N,2.86217,1.2986,1.08121,5.8135,74.73,-0.2644,-0.0387,0.2258,1137.9752,0.123741,-400.751231,-400.743013,-400.742069,-400.784272,30.32,-1677.6302512841,-1686.6946187891,-1695.584538792,-1568.857213715 -gdb_78124,CC1C2N1C(C#C)C2=O,2.82854,1.34508,1.10848,2.542,76.97,-0.2434,-0.0334,0.21,1126.8917,0.122076,-400.67833,-400.669881,-400.668937,-400.71141,31.624,-1631.8842176751,-1640.803630601,-1649.693550604,-1523.135652957 -gdb_78125,CC1C2N1C(C#N)C2=O,2.81316,1.35631,1.11345,5.8105,71.49,-0.2691,-0.0538,0.2153,1100.5214,0.11172,-416.782528,-416.774445,-416.773501,-416.815404,29.579,-1548.6652291131,-1556.9251300801,-1565.222054078,-1446.166026526 -gdb_78126,CN1C2C1C(=O)C2C#C,2.94487,1.32932,1.0988,2.2722,77.08,-0.2312,-0.0317,0.1995,1123.6567,0.121964,-400.673631,-400.665116,-400.664172,-400.706889,31.583,-1628.935552884,-1637.8135502161,-1646.703470219,-1520.298684768 -gdb_78127,OC1C2C1C(=O)C2C#C,2.88577,1.32742,1.09762,3.2432,72.69,-0.2388,-0.0194,0.2194,1104.8749,0.110504,-420.569759,-420.561532,-420.560588,-420.602662,31.034,-1576.025876531,-1584.1960437111,-1592.492967709,-1473.9038068531 -gdb_78128,OC1C2C1C(=O)C2C#N,2.86856,1.34045,1.10538,6.0684,67.42,-0.2655,-0.0388,0.2267,1076.6277,0.100233,-436.67596,-436.668126,-436.667182,-436.708635,28.907,-1494.063788496,-1501.59138646,-1509.295314453,-1398.176020733 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-gdb_78165,CC1C2C(O)CC(=O)N12,2.20165,1.78208,1.38476,3.916,71.37,-0.242,-0.0039,0.2381,1006.8937,0.147559,-439.089037,-439.080641,-439.079697,-439.122163,31.814,-1752.5880838611,-1763.3172327431,-1773.3931447561,-1630.241399113 -gdb_78166,CC1C2C1C(=N)OC2C,2.05918,1.7774,1.2454,3.301,80.56,-0.2481,0.029,0.2771,1110.1363,0.17185,-403.170135,-403.161625,-403.160681,-403.20302,32.965,-1939.8110415921,-1952.2463874451,-1963.508291468,-1804.198189075 -gdb_78167,CC1C2C1C(=O)CC2C,1.94345,1.69334,1.18172,3.2805,82.48,-0.2318,-0.0091,0.2227,1164.2811,0.182707,-387.120075,-387.111219,-387.110274,-387.153623,34.064,-2057.002112396,-2070.1095203881,-2081.963792907,-1915.427924379 -gdb_78168,CC1C2C1C(=O)CC2O,1.96321,1.71896,1.19733,3.2324,75.44,-0.2336,-0.012,0.2215,1110.8987,0.15906,-423.043089,-423.034483,-423.033539,-423.076416,32.89,-1872.3594716731,-1883.8460239181,-1894.5149319361,-1743.7615422671 -gdb_78169,CC1C2C1C(=O)CN2C,2.20768,1.64169,1.24515,3.2332,79.71,-0.2092,-0.0155,0.1936,1104.0036,0.1707,-403.149812,-403.14102,-403.140076,-403.183047,33.316,-1927.0581761851,-1939.3165645001,-1950.578468523,-1791.664951818 -gdb_78170,CC1C2C1C(=O)NC2C,1.96239,1.71434,1.02911,3.9573,80,-0.2336,0.031,0.2646,1211.4839,0.171935,-403.194945,-403.186243,-403.185299,-403.228022,33.474,-1955.3795398821,-1967.6944040071,-1978.95630803,-1819.8871690931 -gdb_78171,CC1C2C1C(=O)OC2C,2.07332,1.78008,1.24753,4.4964,75.3,-0.2587,0.0128,0.2715,1090.7528,0.159742,-423.072341,-423.064004,-423.06306,-423.105093,31.971,-1890.7153649411,-1902.3707171071,-1913.0396251251,-1761.7566178601 -gdb_78172,CC1C2N1C(C)CC2=O,2.00153,1.73889,1.21705,2.5423,79.28,-0.2352,-0.0222,0.2129,1124.2081,0.170686,-403.156711,-403.14804,-403.147096,-403.189941,33.323,-1931.387360776,-1943.72167768,-1954.983581703,-1795.990998864 -gdb_78173,CC1CC(=O)C2C(O)C12,2.33699,1.58615,1.25673,2.5759,75.44,-0.2349,-0.0097,0.2252,1078.2592,0.15946,-423.046131,-423.037761,-423.036817,-423.078823,32.63,-1874.2683540511,-1885.90299842,-1896.571906438,-1745.27195643 -gdb_78174,CC1CC(=O)C2C1N2C,2.0254,1.72795,1.21126,3.0501,79.44,-0.2273,-0.0211,0.2061,1122.9239,0.170769,-403.150135,-403.14142,-403.140476,-403.183503,33.183,-1927.260861592,-1939.5675681,-1950.829472123,-1791.951095922 -gdb_78175,CC1NC(=O)C2C(O)C12,2.35535,1.65681,1.30713,3.7517,71.77,-0.2421,0.0119,0.254,1035.8023,0.149034,-439.114412,-439.106417,-439.105473,-439.146617,31.5,-1768.5111247361,-1779.491904727,-1789.56781674,-1645.586504199 -gdb_78176,CC1NC(=O)C2C1N2C,2.10771,1.7742,1.23301,3.9447,76.15,-0.2323,0.0194,0.2517,1088.0921,0.159909,-419.222836,-419.214249,-419.213305,-419.255886,32.628,-1824.277222057,-1835.775069464,-1846.443977482,-1695.145282492 -gdb_78177,CC1OC(=N)C2C(O)C12,2.33605,1.71305,1.3434,3.0907,73.18,-0.2526,0.015,0.2676,1024.7259,0.14839,-439.090786,-439.082707,-439.081762,-439.123109,31.578,-1753.685597102,-1764.613666337,-1774.688950841,-1630.835022627 -gdb_78178,CC1OC(=N)C2C1N2C,2.11707,1.83645,1.27572,3.0796,77.38,-0.2392,0.0156,0.2548,1070.0031,0.159854,-419.200203,-419.191802,-419.190857,-419.232992,32.118,-1810.07481086,-1821.6893749411,-1832.35765545,-1680.779091446 -gdb_78179,CC1OC(=O)C2C(O)C12,2.34591,1.71745,1.35021,4.0902,67.9,-0.2596,-0.0016,0.258,1004.0609,0.136212,-458.992278,-458.984357,-458.983413,-459.024509,30.614,-1704.1418790251,-1714.280541938,-1723.763457946,-1587.971137855 -gdb_78180,CC1OC(=O)C2C1N2C,2.12986,1.83952,1.27783,3.8384,72.1,-0.2469,-0.0017,0.2452,1051.0063,0.147712,-439.100964,-439.09273,-439.091786,-439.133627,31.151,-1760.072383704,-1770.9031890441,-1780.979101057,-1637.435162289 -gdb_78181,CN1C2C1C(=O)CC2O,2.04509,1.75219,1.22506,3.3382,72.44,-0.2309,-0.0241,0.2067,1071.1547,0.146947,-439.072219,-439.063696,-439.062751,-439.105507,32.092,-1742.0346374991,-1752.684092738,-1762.759377242,-1619.789609209 -gdb_78182,CN1CC(=O)C2C(O)C12,2.38521,1.65528,1.29591,2.6406,72.64,-0.2107,-0.0163,0.1944,1037.4616,0.147423,-439.075307,-439.067008,-439.066064,-439.107963,31.779,-1743.9723852911,-1754.762402546,-1764.838314559,-1621.330771313 -gdb_78183,OC1C2C1C(=O)CC2O,1.99936,1.80298,1.2548,2.4416,68.29,-0.236,-0.0119,0.2241,1039.0483,0.135656,-458.96947,-458.961301,-458.960357,-459.002279,31.421,-1689.8296537531,-1699.8126944341,-1709.295610442,-1574.021612785 -gdb_78184,CC1C2C(C#N)C(C)N12,2.13639,1.56347,1.39823,2.3161,79.03,-0.2455,0.0181,0.2637,1064.7873,0.159465,-382.038831,-382.030038,-382.029094,-382.071984,33.093,-1845.488281275,-1856.8574893371,-1867.526397355,-1716.6769988091 -gdb_78185,CC1C2C(C)C(C#C)N12,2.05213,1.61951,1.36592,1.7251,84.58,-0.2267,0.0303,0.257,1093.8484,0.169554,-365.928966,-365.919753,-365.918809,-365.962391,35.248,-1925.1511763341,-1937.1460108691,-1948.407914892,-1790.1332023491 -gdb_78186,CC1C2C(C)C(C#N)N12,2.04941,1.6551,1.38552,3.8943,79.15,-0.2471,0.0094,0.2565,1063.7891,0.159309,-382.036488,-382.027641,-382.026697,-382.069722,33.169,-1844.0180276881,-1855.3533502641,-1866.022258282,-1715.2575734511 -gdb_78187,CC1C2C(C1C#N)N2C,2.90664,1.28003,1.05179,3.7695,80.61,-0.2507,0.0261,0.2768,1191.8182,0.158967,-382.038401,-382.029581,-382.028637,-382.07173,33.007,-1845.2184524051,-1856.5707177241,-1867.239625742,-1716.5176115231 -gdb_78188,CC1C2C(N)C(C#N)N12,2.1027,1.66009,1.41184,4.9378,75.64,-0.2507,0.0125,0.2633,1031.857,0.148416,-398.081369,-398.072582,-398.071637,-398.114684,32.833,-1723.577087773,-1734.0608806361,-1744.13616514,-1601.244835732 -gdb_78189,CC1C2C(O)C(C#C)N12,2.19252,1.61587,1.42986,1.6052,77.64,-0.2311,0.0231,0.2542,1030.4167,0.14605,-401.857054,-401.848162,-401.847217,-401.890163,33.869,-1743.6925162771,-1754.111048204,-1764.186332708,-1621.591187548 -gdb_78190,CC1C2C(O)C(C#N)N12,2.18812,1.64923,1.4481,3.658,72.39,-0.2524,0.0034,0.2558,1001.8181,0.135841,-417.963915,-417.955455,-417.954511,-417.996712,31.742,-1662.1445841821,-1671.945019744,-1681.4279357521,-1546.224846612 -gdb_78191,CC1C2C(O)C2C1C#C,2.15883,1.6247,1.42162,1.6388,80.44,-0.2459,0.0362,0.2821,1047.6175,0.157897,-385.822544,-385.813627,-385.812683,-385.855528,34.58,-1870.641352031,-1881.9333764861,-1892.602284504,-1742.08421071 -gdb_78192,CC1C2C(O)C2C1C#N,2.17082,1.6503,1.44015,4.0516,75.19,-0.2702,0.024,0.2942,1020.1816,0.147657,-401.931349,-401.922791,-401.921847,-401.964196,32.466,-1790.3132974321,-1800.9414173651,-1811.017329378,-1668.047561345 -gdb_78193,CC1C2C1C(C#C)C2C,2.82231,1.23376,1.02319,0.7917,89.16,-0.2452,0.0501,0.2953,1264.1984,0.181127,-349.896564,-349.887263,-349.886319,-349.93013,36.002,-2053.4228010601,-2066.2515950561,-2078.106495084,-1912.1159318771 -gdb_78194,CC1C2C1C(C#C)C2O,3.02601,1.23838,1.04834,1.6239,81.91,-0.2508,0.0369,0.2877,1204.1076,0.157706,-385.822411,-385.813439,-385.812494,-385.855652,34.643,-1870.5578933341,-1881.8154047941,-1892.483685303,-1742.1620218261 -gdb_78195,CC1C2C1C(C#N)C2C,2.84857,1.2402,1.03127,4.2351,83.59,-0.2715,0.0307,0.3023,1233.8864,0.170946,-366.005687,-365.996758,-365.995814,-366.039087,33.851,-1973.2942943231,-1985.4673414141,-1996.729245437,-1838.2606326131 -gdb_78196,CC1C2C1C(C#N)C2O,3.00855,1.2452,1.04951,4.1615,76.66,-0.2671,0.023,0.2901,1181.0912,0.147266,-401.928916,-401.920233,-401.919289,-401.962115,32.628,-1788.7865680351,-1799.3362493431,-1809.412161356,-1666.7417151161 -gdb_78197,CC1C2C1N(C)C2C#N,3.05157,1.26527,1.06553,3.4115,80.68,-0.2213,0.0152,0.2365,1188.6193,0.158651,-382.030702,-382.021753,-382.020809,-382.064236,33.272,-1840.3872606141,-1851.6585772721,-1862.32748529,-1711.815059077 -gdb_78198,CN1C2C(O)C2C1C#C,2.25729,1.62523,1.42191,1.5961,77.81,-0.2032,0.0344,0.2375,1026.8672,0.145775,-401.847767,-401.838899,-401.837954,-401.880817,33.817,-1737.864840194,-1748.2984323371,-1758.373716841,-1615.726488434 -gdb_78199,CN1C2C(O)C2C1C#N,2.26485,1.6689,1.4446,4.6879,72.52,-0.2224,0.0143,0.2366,994.463,0.135492,-417.955757,-417.947253,-417.946309,-417.988615,31.74,-1657.02536576,-1666.798190926,-1676.281106934,-1541.143906239 -gdb_78200,CN1C2C1C(C#C)C2O,3.08742,1.27864,1.06999,1.1688,78.86,-0.2316,0.0317,0.2633,1161.8617,0.145766,-401.854725,-401.845864,-401.844919,-401.8879,33.774,-1742.231047816,-1752.6690325221,-1762.744317026,-1620.171134681 -gdb_78201,CN1C2C1C(C#N)C2N,2.99169,1.28594,1.06628,3.0528,77.23,-0.2418,0.0222,0.2641,1159.6744,0.148126,-398.083483,-398.074797,-398.073853,-398.116679,32.589,-1724.903641799,-1735.450813071,-1745.526725084,-1602.496716187 -gdb_78202,CN1C2C1C(C#N)C2O,3.07782,1.28251,1.06935,3.8266,73.66,-0.2545,0.018,0.2725,1140.5261,0.135207,-417.960551,-417.95195,-417.951006,-417.993725,31.828,-1660.033643906,-1669.7456006991,-1679.228516707,-1544.350477229 -gdb_78203,OC1C2C1C(C#C)C2O,3.05527,1.27464,1.07303,1.5592,74.3,-0.2478,0.0355,0.2833,1137.7251,0.134227,-421.747732,-421.739118,-421.738173,-421.780688,33.223,-1687.3629158741,-1697.0673425591,-1706.549631058,-1571.903142401 -gdb_78204,OC1C2C1C(C#N)C2O,3.0258,1.28655,1.07561,4.6063,69.13,-0.2676,0.0214,0.289,1113.9349,0.123855,-437.854279,-437.845968,-437.845024,-437.887144,31.191,-1605.6179459531,-1614.6233276121,-1623.513247615,-1496.478443128 -gdb_78205,CC1(C)C2C(O)C2C1=O,2.25612,1.5753,1.38709,2.7819,75.92,-0.2339,-0.0102,0.2237,1058.7389,0.157181,-423.01737,-423.008242,-423.007298,-423.050607,34.753,-1856.2205677021,-1867.3795602491,-1878.048468267,-1727.5661624861 -gdb_78206,CC1(O)C2C(O)C2C1=O,2.29036,1.60851,1.39219,2.2895,69,-0.2327,-0.0158,0.2169,1013.261,0.133474,-458.94273,-458.933865,-458.932921,-458.975757,33.6,-1673.0500630931,-1682.5963575101,-1692.0792735181,-1557.378819087 -gdb_78207,CC1C2C1C(C)(C)C2=O,2.22901,1.51717,1.35252,3.0565,83.07,-0.2317,-0.0096,0.2222,1118.996,0.180788,-387.090156,-387.080707,-387.079762,-387.123729,36.042,-2038.227670625,-2050.9629657801,-2062.817238299,-1896.6691703331 -gdb_78208,CC1C2C1C(C)(O)C2=O,2.26408,1.54851,1.3537,2.4844,76.12,-0.2321,-0.0161,0.216,1073.9983,0.157059,-423.015712,-423.006523,-423.005578,-423.049074,34.898,-1855.1801577801,-1866.3008722781,-1876.9691527871,-1726.6041911891 -gdb_78209,CC1C2N1C(=N)C2(C)O,2.32781,1.58033,1.43963,4.2397,76.91,-0.2401,0.0058,0.2459,1047.0046,0.157592,-419.166469,-419.157273,-419.156329,-419.19972,34.892,-1788.906422254,-1800.02211668,-1810.691024698,-1659.900611998 -gdb_78210,CC1C2N1C(=O)C2(C)C,2.29901,1.54021,1.404,3.7517,78.84,-0.2368,-0.0074,0.2294,1082.6642,0.169191,-403.139032,-403.129684,-403.12874,-403.172509,35.191,-1920.293629165,-1932.203122476,-1943.465026499,-1785.052261976 -gdb_78211,CC1C2N1C(=O)C2(C)O,2.32639,1.6063,1.43174,2.8852,72.02,-0.2354,-0.0136,0.2218,1029.4812,0.145376,-439.067357,-439.058261,-439.057317,-439.100583,34.064,-1738.9836887411,-1749.2735813231,-1759.349493336,-1616.699754893 -gdb_78212,CC1C2N1C(C)(C)C2=O,2.21785,1.59881,1.38861,2.0241,79.72,-0.2338,-0.0221,0.2117,1080.5898,0.16885,-403.127288,-403.117963,-403.117019,-403.160778,35.32,-1912.9241634691,-1924.848089487,-1936.10999351,-1777.690953897 -gdb_78213,CN1C2C1C(C)(C)C2=O,2.25666,1.57189,1.39092,2.2621,79.61,-0.2226,-0.0208,0.2018,1078.9892,0.168761,-403.118128,-403.108773,-403.107829,-403.151656,35.22,-1907.1761810291,-1919.081281777,-1930.3431858,-1771.966816799 -gdb_78214,CN1C2C1C(C)(O)C2=O,2.28708,1.60706,1.39722,1.8208,72.79,-0.2256,-0.0267,0.1988,1033.4182,0.145009,-439.043147,-439.034064,-439.03312,-439.076408,34.086,-1723.791695851,-1734.0897460501,-1744.165658063,-1601.5297248181 -gdb_78215,CC1(C)C2C(O)C2C1O,2.28064,1.52722,1.44029,2.6251,77.58,-0.2357,0.0575,0.2932,1073.2281,0.181501,-424.196349,-424.187261,-424.186317,-424.229049,36.389,-1968.1888810991,-1981.150079494,-1993.004979522,-1825.826541778 -gdb_78216,CC1(O)C2C(O)C2C1O,2.30075,1.54696,1.46051,1.766,70.51,-0.2396,0.0582,0.2978,1025.0765,0.157713,-460.124513,-460.115635,-460.114691,-460.157073,35.329,-1786.7779117261,-1798.093154014,-1808.762062032,-1657.442659245 -gdb_78217,CC1C2C(N2C)C1(C)C,2.20273,1.49658,1.21873,1.0771,89.4,-0.222,0.0777,0.2997,1207.5222,0.215577,-368.369473,-368.359474,-368.35853,-368.403216,38.95,-2200.888043569,-2215.943867006,-2229.577755049,-2039.327693902 -gdb_78218,CC1C2C(N2C)C1(C)O,2.2634,1.54949,1.24228,2.3394,82.38,-0.2215,0.0674,0.2889,1151.7656,0.191851,-404.301388,-404.291601,-404.290657,-404.335013,37.838,-2021.830860455,-2035.2419828031,-2047.689878836,-1873.311402826 -gdb_78219,CC1C2C(O)C(C)(C)N12,2.16771,1.53868,1.4295,1.7299,82.11,-0.2235,0.0606,0.2841,1108.1784,0.192728,-404.303918,-404.294275,-404.293331,-404.337286,37.597,-2023.4184582251,-2036.9199418691,-2049.367837902,-1874.737730783 -gdb_78220,CC1C2C(O)C2C1(C)C,2.12986,1.50649,1.38577,1.367,85.25,-0.2433,0.0719,0.3152,1139.8836,0.204482,-388.264787,-388.25515,-388.254206,-388.298003,38.238,-2147.4675748901,-2161.8620038411,-2174.902895879,-1992.314092113 -gdb_78221,CC1C2C(O)C2C1(C)O,2.13631,1.5342,1.40369,1.6768,78.12,-0.2382,0.068,0.3062,1091.858,0.180498,-424.193175,-424.183672,-424.182728,-424.226344,37.307,-1966.1971675331,-1978.897949693,-1990.752849721,-1824.129129933 -gdb_78222,CC1C2C1C(C)(C)C2C,2.17798,1.44069,1.19063,0.1665,92.77,-0.243,0.0829,0.3259,1249.0928,0.227537,-352.336819,-352.326693,-352.325749,-352.370696,39.785,-2329.001536027,-2344.8668460741,-2359.093730122,-2161.1478985991 -gdb_78223,CC1C2C1C(C)(C)C2O,2.23429,1.46859,1.20266,1.068,85.56,-0.2374,0.066,0.3034,1194.4466,0.203906,-388.262229,-388.252326,-388.251382,-388.295923,38.62,-2145.8624068681,-2160.0899184251,-2173.130810463,-1991.0088733931 -gdb_78224,CC1C2C1C(C)(O)C2C,2.24726,1.46637,1.20668,1.138,85.77,-0.2389,0.0702,0.3091,1196.1215,0.203923,-388.266966,-388.25715,-388.256206,-388.300519,38.592,-2148.8349170011,-2163.1170218411,-2176.157913879,-1993.8929047571 -gdb_78225,CC1C2C1C(C)(O)C2O,2.32293,1.48695,1.22553,1.554,78.34,-0.2412,0.0657,0.3069,1139.6278,0.181104,-424.195318,-424.186022,-424.185078,-424.228432,36.689,-1967.5419193201,-1980.3725958431,-1992.227495871,-1825.4393687251 -gdb_78226,CC1C2N1C(C)C2(C)C,2.18749,1.48751,1.21724,1.5067,89.26,-0.2207,0.0769,0.2975,1215.2475,0.215879,-368.377996,-368.367973,-368.367029,-368.41183,39.015,-2206.236302776,-2221.2770659971,-2234.91095404,-2044.733056428 -gdb_78227,CC1C2N1C(C)C2(C)O,2.23245,1.55393,1.24744,1.7469,82.28,-0.226,0.0654,0.2914,1154.9648,0.192379,-404.310076,-404.300404,-404.29946,-404.343497,37.739,-2027.282658647,-2040.7659445301,-2053.213840563,-1878.635189182 -gdb_78228,CN1C2C1C(C)(C)C2O,2.29002,1.50859,1.23299,1.1596,82.25,-0.2229,0.0716,0.2945,1153.8703,0.191869,-404.293599,-404.283741,-404.282797,-404.327294,37.879,-2016.943192854,-2030.3097620631,-2042.757658096,-1868.467660855 -gdb_78229,CN1C2C1C(C)(O)C2O,2.35141,1.54171,1.25416,2.0484,75.03,-0.2224,0.0595,0.282,1100.2481,0.169016,-440.226248,-440.217009,-440.216065,-440.259357,35.924,-1838.346601346,-1850.3238656291,-1861.585769652,-1702.6182871731 -gdb_78230,CC1=CC(O)C2C(O)C12,2.43003,1.56604,1.29396,2.8189,76.02,-0.2322,0.0027,0.2349,1069.9447,0.159449,-423.018651,-423.010251,-423.009307,-423.051139,33.166,-1857.024406731,-1868.64022583,-1879.309133848,-1727.899997274 -gdb_78231,CC1C2C1C(C)=CC2C,1.8579,1.65603,0.99252,0.2821,92.57,-0.2138,0.0297,0.2435,1315.2543,0.20554,-351.171429,-351.161996,-351.161051,-351.204994,36.593,-2225.560442431,-2240.0835107271,-2253.123775256,-2070.8819839671 -gdb_78232,CC1C2C1C(C)=CC2O,1.87797,1.6726,1.00211,2.1021,84.9,-0.223,0.0151,0.238,1262.1401,0.182196,-387.095731,-387.086573,-387.085629,-387.129106,35.317,-2041.7260333001,-2054.6439335741,-2066.498833602,-1900.0432862261 -gdb_78233,CC1C=C(C)C2C(O)C12,2.31256,1.55201,1.25349,1.6887,84.08,-0.2172,0.0152,0.2324,1134.7207,0.182599,-387.092235,-387.083405,-387.082461,-387.125069,34.831,-2039.5322618361,-2052.6559850621,-2064.51088509,-1897.5100323931 -gdb_78234,CN1C2C1C(C)=CC2O,2.04704,1.695,1.06166,2.598,81.7,-0.2259,0.0094,0.2353,1197.9212,0.170704,-403.128945,-403.120154,-403.11921,-403.161965,34.012,-1913.963945882,-1926.2229617061,-1937.484865729,-1778.43580708 -gdb_78235,CC1C2C(O)CC(C)N12,2.24394,1.54746,1.28839,1.9922,81.36,-0.217,0.0659,0.283,1128.1403,0.19477,-404.328071,-404.318922,-404.317978,-404.361326,35.63,-2038.5746831021,-2052.386156192,-2064.834052225,-1889.823047143 -gdb_78236,CC1C2C1C(C)CC2C,1.93937,1.57161,1.14999,0.0628,91.91,-0.2565,0.0815,0.338,1261.5398,0.229847,-352.367678,-352.357987,-352.357043,-352.401908,37.623,-2348.3658362581,-2364.5041127201,-2378.730996768,-2180.733709507 -gdb_78237,CC1C2C1C(C)OC2C,2.12411,1.60526,1.21276,1.3927,85.3,-0.2379,0.0844,0.3223,1185.8669,0.205705,-388.29959,-388.290264,-388.289319,-388.333082,36.243,-2169.3067706171,-2183.8963548671,-2196.936619396,-2014.3264803241 -gdb_78238,CC1C2C1C(O)CC2C,2.13385,1.5243,1.18532,1.2947,85.03,-0.2568,0.0782,0.335,1196.1116,0.206341,-388.293184,-388.283795,-388.282851,-388.327049,36.374,-2165.286947963,-2179.8369991461,-2192.877891184,-2010.540718527 -gdb_78239,CC1C2C1C(O)CC2O,2.05958,1.57903,1.18565,2.6014,78.01,-0.2465,0.0775,0.3241,1154.3554,0.182435,-424.215324,-424.206065,-424.205121,-424.249231,35.361,-1980.0958643741,-1992.9497587301,-2004.8046587581,-1838.4909284161 -gdb_78240,CC1CC(C)C2C(O)C12,2.20868,1.50391,1.24635,1.7901,84.41,-0.2312,0.0623,0.2935,1173.1941,0.205983,-388.291376,-388.281774,-388.28083,-388.326409,36.611,-2164.1524116911,-2178.5688034571,-2191.609695495,-2010.1391127671 -gdb_78241,CC1CC(O)C2C(O)C12,2.37163,1.54081,1.33255,2.2709,77.11,-0.2425,0.0627,0.3051,1087.1054,0.183863,-424.222246,-424.2137,-424.212756,-424.254817,34.317,-1984.4394816721,-1997.7407899451,-2009.5956899731,-1841.99619369 -gdb_78242,CC1CC(O)C2C1N2C,2.10669,1.61159,1.21158,2.2505,81.77,-0.2182,0.0721,0.2903,1156.6803,0.194195,-404.325803,-404.316458,-404.315514,-404.359746,35.595,-2037.1514926901,-2050.8399740161,-2063.287870049,-1888.831582923 -gdb_78243,CC1OC(C)C2C(O)C12,2.30966,1.61004,1.36339,2.0622,77.79,-0.2349,0.0745,0.3095,1084.3837,0.183227,-424.225435,-424.216917,-424.215972,-424.257907,34.044,-1986.4406078731,-1999.7594863981,-2011.613758917,-1843.9351965 -gdb_78244,CC1OC(C)C2C1N2C,2.13895,1.67724,1.24048,0.7069,81.95,-0.2209,0.0864,0.3072,1145.8417,0.193758,-404.331883,-404.322652,-404.321708,-404.365315,35.384,-2040.9667474101,-2054.726764762,-2067.174660795,-1892.326180544 -gdb_78245,CN1C2C1C(O)CC2O,2.00519,1.68664,1.20703,3.4966,74.78,-0.2227,0.0712,0.2939,1117.4114,0.170406,-440.247207,-440.238044,-440.237099,-440.281052,34.535,-1851.498562477,-1863.523517444,-1874.784793958,-1716.232094928 -gdb_78246,OC1C2C1C(O)CC2O,2.1602,1.62411,1.2448,2.3514,70.69,-0.2455,0.0673,0.3129,1075.9383,0.159157,-460.141627,-460.132846,-460.131902,-460.174767,33.876,-1797.5171007521,-1808.893211413,-1819.5621194311,-1668.545803491 -gdb_78247,CC1C2C(C)C(C=O)N12,2.01556,1.6666,1.37392,3.2752,78.95,-0.2311,-0.0268,0.2044,1080.9905,0.16948,-403.103972,-403.094836,-403.093891,-403.137627,34.01,-1898.2931636251,-1910.3356888441,-1921.596965358,-1763.1634930381 -gdb_78248,CC1C2C(C1C=O)N2C,2.58761,1.25352,1.00708,2.4033,80.56,-0.2421,-0.0263,0.2157,1248.6388,0.169414,-403.105074,-403.095919,-403.094975,-403.139202,33.893,-1898.9846785431,-1911.0152810911,-1922.277185114,-1764.1518197131 -gdb_78249,CC1C2C(C=O)C(C)N12,2.04575,1.61726,1.38612,1.6069,79.17,-0.2279,-0.0293,0.1987,1080.0811,0.169675,-403.106126,-403.097,-403.096056,-403.13989,33.949,-1899.6448180111,-1911.69361832,-1922.955522343,-1764.583545905 -gdb_78250,CC1C2C(O)C(C=O)N12,2.09477,1.68336,1.42249,2.1941,71.67,-0.2431,-0.0303,0.2128,1020.541,0.146192,-439.031696,-439.022902,-439.021958,-439.065047,32.616,-1716.6060902921,-1727.085490592,-1737.161402605,-1594.400595069 -gdb_78251,CC1C2C(O)C2C1C=O,2.06747,1.73684,1.47756,3.3189,75.19,-0.2451,-0.0409,0.2042,1019.9334,0.158606,-423.002983,-422.994465,-422.993521,-423.035889,32.646,-1847.192595719,-1858.734368756,-1869.403276774,-1718.330485024 -gdb_78252,CC1C2C(O)C2N1C=O,2.6106,1.36506,1.19764,3.1682,73.95,-0.238,0.0186,0.2566,1105.9692,0.146838,-439.064201,-439.055544,-439.0546,-439.097653,32.356,-1737.0032703371,-1747.56863937,-1757.644551383,-1614.861153523 -gdb_78253,CC1C2C1C(C=O)C2C,2.57743,1.21001,0.99334,3.0681,83.53,-0.242,-0.0218,0.2203,1288.0521,0.181299,-387.072685,-387.063398,-387.062454,-387.106906,34.764,-2027.264460886,-2040.1014124991,-2051.956312527,-1886.1125864261 -gdb_78254,CC1C2C1C(C=O)C2O,3.07854,1.26253,1.09975,2.8956,76.09,-0.2472,-0.0401,0.2071,1164.791,0.158161,-423.000836,-422.992046,-422.991102,-423.034538,32.937,-1845.8453338961,-1857.2164244851,-1867.8853325031,-1717.4827203651 -gdb_78255,CC1C2C1N(C)C2C=O,2.67903,1.32868,1.07377,1.5751,80.18,-0.207,-0.0319,0.175,1201.3167,0.169054,-403.098695,-403.089531,-403.088587,-403.132798,33.967,-1894.9817986321,-1907.0067535991,-1918.268657622,-1760.133252077 -gdb_78256,CC1C2C1N(C=O)C2C,2.15829,1.5666,1.13315,3.9482,81.04,-0.2319,0.025,0.2569,1166.38,0.170058,-403.144116,-403.134989,-403.134045,-403.178152,33.805,-1923.483884921,-1935.5320577211,-1946.793961744,-1788.593295263 -gdb_78257,CN1C2C(O)C2C1C=O,2.26434,1.48049,1.2846,4.1994,73.08,-0.2109,-0.0246,0.1863,1078.8167,0.145923,-439.025703,-439.016852,-439.015908,-439.059466,32.706,-1712.8454288551,-1723.289061142,-1733.364973155,-1590.89846734 -gdb_78258,CN1C2C1C(C=O)C2O,3.14616,1.30163,1.11772,2.783,73.66,-0.2374,-0.0446,0.1929,1125.5117,0.146344,-439.03327,-439.024695,-439.02375,-439.066531,31.976,-1717.5937894581,-1728.2106142291,-1738.285898733,-1595.331818425 -gdb_78259,OC1C2C1C(C=O)C2O,3.1113,1.29757,1.12391,2.5026,68.61,-0.2451,-0.041,0.2041,1099.0743,0.134751,-458.92597,-458.917537,-458.916593,-458.959468,31.486,-1662.5330122531,-1672.3503905581,-1681.833306566,-1547.1573249861 -gdb_78260,CC12C(O)C1C1C(O)C21,2.42247,1.65319,1.28663,3.0062,75.56,-0.2092,0.0609,0.2701,1057.1509,0.158528,-422.940954,-422.932665,-422.931721,-422.973253,33.212,-1808.268839958,-1819.954312556,-1830.623220574,-1679.0258313 -gdb_78261,CC1C2C1C1(C)C(C)C21,2.41929,1.38858,1.10604,0.1757,90.27,-0.1977,0.0815,0.2792,1256.4799,0.204479,-351.087471,-351.077974,-351.07703,-351.121037,37.041,-2172.876041809,-2187.3589495291,-2200.399841567,-2018.1982108541 -gdb_78262,CC1C2C1C1(C)C(C)N21,2.48398,1.44363,1.11876,1.5944,86.65,-0.2072,0.0696,0.2767,1219.5282,0.192822,-367.127829,-367.118503,-367.117559,-367.161187,36.238,-2049.5968786871,-2063.2979101931,-2075.745806226,-1901.1658998271 -gdb_78263,CC1C2C1C1(C)C(O)C21,2.51527,1.40192,1.13222,1.3128,83.4,-0.1984,0.0745,0.273,1199.6862,0.180891,-387.017405,-387.00828,-387.007335,-387.050391,35.802,-1992.5757633661,-2005.5143714371,-2017.368643956,-1850.6489152911 -gdb_78264,CC1C2C1C1(C)C2N1C,3.25258,1.19644,1.04609,1.2824,87.8,-0.1911,0.0815,0.2726,1281.3478,0.192367,-367.130182,-367.120968,-367.120024,-367.163242,36.219,-2051.0734073641,-2064.8447198781,-2077.292615911,-1902.4554308221 -gdb_78265,CC1C2C1C1(O)C(C)C21,2.45948,1.39435,1.10942,1.263,82.64,-0.203,0.0787,0.2817,1208.6974,0.180756,-387.009959,-387.000733,-386.999789,-387.04325,35.97,-1987.903331352,-2000.7785610141,-2012.633461042,-1846.1678735221 -gdb_78266,CC1C2C1C1(O)C(O)C21,2.56172,1.40652,1.13637,0.8825,75.75,-0.2045,0.0717,0.2762,1151.8781,0.157019,-422.939836,-422.930932,-422.929988,-422.972643,34.776,-1807.5672848961,-1818.866839459,-1829.535747477,-1678.6430508101 -gdb_78267,CC1C2C3C(C)C3(C)N12,3.13905,1.35033,1.15175,1.5546,86.74,-0.2184,0.0895,0.3079,1182.5791,0.193506,-367.159712,-367.150628,-367.149684,-367.192705,35.598,-2069.6037481341,-2083.4566368181,-2095.904532851,-1920.9437284891 -gdb_78268,CC1C2C3C(N3C)C12C,2.4456,1.46506,1.15559,1.3892,88.03,-0.194,0.0751,0.269,1204.3797,0.192277,-367.12239,-367.113064,-367.11212,-367.155694,36.267,-2046.183857236,-2059.8848887421,-2072.332784775,-1897.71899289 -gdb_78269,CC1C2C3C(N3C)C12O,2.51389,1.48916,1.18124,0.9446,79.71,-0.2001,0.0695,0.2696,1141.181,0.168428,-403.043949,-403.034777,-403.033833,-403.077562,35.158,-1860.628190918,-1872.6481258131,-1883.910029836,-1725.4721649531 -gdb_78270,CC1C2C3C(O)C3(C)N12,3.20576,1.36859,1.16431,2.2272,79.35,-0.2228,0.0748,0.2976,1123.8818,0.169894,-403.082234,-403.073453,-403.072509,-403.114905,34.391,-1884.6523729831,-1896.917663897,-1908.17956792,-1748.9052335401 -gdb_78271,CC1C2C3C(O)C3C12C,2.27731,1.62778,1.21954,1.5115,83.54,-0.2008,0.0676,0.2684,1131.2462,0.180844,-387.003453,-386.994151,-386.993207,-387.037133,35.783,-1983.820757798,-1996.6482967761,-2008.503196804,-1842.329400969 -gdb_78272,CC1C2C3C(O)C3C12O,2.28402,1.65356,1.23032,0.9059,76.01,-0.2052,0.067,0.2722,1081.3723,0.157141,-422.926291,-422.91729,-422.916346,-422.95961,34.691,-1799.0676754911,-1810.306361681,-1820.975269699,-1670.4647260131 -gdb_78273,CC1C2N1C1C(C)C21C,2.46988,1.41201,1.11919,1.582,87.08,-0.2122,0.0698,0.282,1228.8162,0.192944,-367.129663,-367.120357,-367.119413,-367.162972,36.091,-2050.747730193,-2064.4613118791,-2076.909207912,-1902.286003392 -gdb_78274,CC1C2N1C1C(C)C21O,2.51134,1.41822,1.12317,2.7092,79.54,-0.2161,0.0657,0.2818,1180.8259,0.169196,-403.051243,-403.042207,-403.041263,-403.084307,35.017,-1865.205241564,-1877.3105176831,-1888.572421706,-1729.7047131581 -gdb_78275,CC1C2N1C1C(O)C21C,2.56081,1.42803,1.14418,1.2914,80.12,-0.216,0.0613,0.2773,1172.9335,0.16918,-403.058524,-403.04952,-403.048576,-403.091466,34.911,-1869.774134593,-1881.899491,-1893.161395023,-1734.1970500891 -gdb_78276,CC1C2N1C1C(O)C21O,2.60848,1.43373,1.14947,2.0297,72.56,-0.2205,0.0574,0.278,1124.5073,0.145354,-438.980142,-438.971388,-438.970444,-439.012863,33.844,-1684.255491306,-1694.759991966,-1704.835903979,-1561.654665413 -gdb_78277,CC1N2C3C(O)C3C12C,2.3641,1.64118,1.24043,1.0753,80.37,-0.2144,0.059,0.2734,1101.3277,0.169161,-403.042937,-403.033897,-403.032953,-403.076201,34.916,-1859.99315181,-1872.0959178931,-1883.357821916,-1724.618125204 -gdb_78278,CN1C2C1C1(C)C2N1C,3.30968,1.24018,1.07813,2.1548,85.25,-0.1843,0.0718,0.2561,1237.4409,0.179931,-383.151944,-383.142859,-383.141915,-383.184872,35.531,-1916.125086878,-1929.0881678001,-1940.943067828,-1773.801653115 -gdb_78279,CN1C2C3C(O)C3(C)C12,3.22783,1.34394,1.14909,1.4271,79.21,-0.2343,0.0729,0.3072,1130.3095,0.169799,-403.077093,-403.068276,-403.067332,-403.109883,34.264,-1881.426349214,-1893.6690498041,-1904.930953827,-1745.753883342 -gdb_78280,CN1C2C3C(O)C3(O)C12,3.39249,1.36741,1.18635,2.7748,71.88,-0.2316,0.0573,0.2888,1073.3117,0.14636,-439.002524,-438.994141,-438.993197,-439.034913,32.763,-1698.300397744,-1709.0377042431,-1719.113616256,-1575.491238863 -gdb_78281,CN1C2C3C(O)C3C12C,2.39077,1.64449,1.26883,1.6086,80.42,-0.2114,0.0615,0.2728,1088.588,0.168297,-403.03868,-403.029264,-403.02832,-403.073057,35.299,-1857.321845997,-1869.1886686961,-1880.450572719,-1722.645236908 -gdb_78282,OC1C2C1C1(O)C(O)C21,2.5941,1.4194,1.14686,2.2084,68.24,-0.2063,0.0658,0.2722,1093.5586,0.133318,-458.860218,-458.8516,-458.850656,-458.892756,33.607,-1621.2730404851,-1630.9743296251,-1640.4572456331,-1505.294944578 -gdb_78283,CC12CC1(C)C1C(O)C21,2.18164,1.66549,1.49098,1.6165,82.04,-0.2344,0.0717,0.3061,1053.0504,0.18146,-387.049675,-387.040624,-387.03968,-387.082623,35.471,-2012.825478796,-2025.8105225331,-2037.665422561,-1870.8747853791 -gdb_78284,CC12CC1(O)C1C(O)C21,2.26905,1.71362,1.58669,2.5767,74.68,-0.2362,0.0632,0.2994,984.5705,0.158274,-422.975621,-422.96703,-422.966086,-423.008084,33.93,-1830.0226944611,-1841.5186593411,-1852.1875673591,-1700.882597279 -gdb_78285,CC12NC1(C)C1C(O)C21,2.21217,1.67444,1.48212,0.8382,78.17,-0.2474,0.0685,0.3159,1035.0837,0.17,-403.094029,-403.085091,-403.084147,-403.126942,34.711,-1892.053841638,-1904.220613639,-1915.482517662,-1756.458559373 -gdb_78286,CC12OC1(C)C1C(O)C21,2.25852,1.66513,1.46533,0.6495,74.4,-0.2432,0.0635,0.3068,1024.1936,0.156878,-422.975509,-422.966591,-422.965647,-423.008468,34.273,-1829.9524134531,-1841.24318289,-1851.912090908,-1701.1235607351 -gdb_78287,CC1C2C1C1(C)CC21C,2.71938,1.29218,1.07641,0.2654,90.6,-0.1968,0.0923,0.2891,1277.0358,0.204066,-351.100923,-351.091414,-351.09047,-351.13428,37.366,-2181.3172928771,-2195.7926704891,-2208.833562527,-2026.508312541 -gdb_78288,CC1C2C1C1(C)NC21C,2.77768,1.31568,1.07689,1.7338,87.37,-0.1943,0.0802,0.2746,1253.9839,0.192699,-367.145556,-367.136275,-367.135331,-367.17866,36.524,-2060.7207307301,-2074.4500001411,-2086.897896174,-1912.1303645841 -gdb_78289,CC1C2C1C1(C)OC21C,2.80492,1.33502,1.07738,1.7816,83.31,-0.2173,0.0742,0.2915,1235.1879,0.179685,-387.03563,-387.026325,-387.02538,-387.068865,36.068,-2004.0121148911,-2016.8377713421,-2028.692043861,-1862.2415165571 -gdb_78290,CC1C2C1C1(O)CC21C,2.79576,1.2953,1.0837,1.0651,83.23,-0.2021,0.0804,0.2824,1228.5689,0.180498,-387.022814,-387.013627,-387.012683,-387.055847,36.178,-1995.969959547,-2008.8696620601,-2020.724562088,-1854.0726043951 -gdb_78291,CC1C2C1C1(O)CC21O,2.78552,1.31343,1.08271,1.5803,75.69,-0.2021,0.0678,0.27,1183.8781,0.156882,-422.943049,-422.934196,-422.933252,-422.975781,34.937,-1809.583471313,-1820.915028835,-1831.583936853,-1680.612174052 -gdb_78292,CC1C2N1C1(C)CC21C,2.70998,1.34478,1.10774,1.3201,87.41,-0.2097,0.0795,0.2892,1237.4621,0.192358,-367.145028,-367.135652,-367.134708,-367.178283,36.565,-2060.389405978,-2074.059062034,-2086.506958067,-1911.893793691 -gdb_78293,CC1C2N1C1(C)CC21O,2.77351,1.35112,1.11537,2.2962,80.14,-0.2141,0.0724,0.2865,1188.5363,0.168687,-403.066213,-403.057126,-403.056182,-403.09922,35.4,-1874.599051294,-1886.672324454,-1897.934228477,-1739.062754875 -gdb_78294,CN1C2C1C1(C)CC21C,2.75019,1.35686,1.11741,1.289,87.9,-0.1937,0.0837,0.2774,1226.0888,0.192012,-367.133566,-367.124222,-367.123278,-367.166764,36.541,-2053.19689782,-2066.886634164,-2079.334530197,-1904.66551752 -gdb_78295,CN1C2C1C1(C)NC21C,2.80473,1.37076,1.11154,2.6565,84.82,-0.1877,0.0758,0.2635,1209.7941,0.180258,-383.167248,-383.158074,-383.15713,-383.200255,35.842,-1925.728484614,-1938.6357172351,-1950.490617263,-1783.4546240621 -gdb_78296,CN1C2C1C1(C)OC21C,2.83316,1.39085,1.11005,2.8714,80.71,-0.2053,0.0651,0.2704,1192.4613,0.167325,-403.057042,-403.047855,-403.046911,-403.090169,35.356,-1868.8441662551,-1880.8546885151,-1892.116592538,-1733.383170916 -gdb_78297,CN1C2C1C1(O)CC21C,2.82388,1.36099,1.1252,0.7379,80.47,-0.199,0.0743,0.2733,1177.8927,0.16853,-403.05498,-403.046001,-403.045057,-403.087794,35.297,-1867.550242697,-1879.691286829,-1890.953190852,-1731.892837041 -gdb_78298,CN1C2C1C1(O)CC21O,2.81527,1.38029,1.12543,1.9234,72.87,-0.203,0.0621,0.2651,1133.0156,0.144902,-438.974389,-438.965728,-438.964784,-439.006919,34.085,-1680.645432029,-1691.2082910261,-1701.284203039,-1557.924751917 -gdb_78299,OC1C2C1C1(O)CC21O,2.76918,1.32921,1.08532,1.6684,68.28,-0.203,0.0646,0.2675,1127.1365,0.132502,-458.859331,-458.850352,-458.849407,-458.8927,34.247,-1620.7164400021,-1630.1911983931,-1639.673486892,-1505.2598040741 -gdb_78300,CC12CC(C1)C1C(O)C21,2.61941,1.61026,1.38453,1.4187,82.05,-0.2382,0.0723,0.3105,1048.3881,0.184076,-387.046241,-387.038404,-387.03746,-387.077934,32.608,-2010.6706128901,-2024.4174525531,-2036.272352581,-1867.9323956781 -gdb_78301,CC12CC(O1)C1C(O)C21,2.68545,1.75035,1.4821,2.9986,74.02,-0.2326,0.0733,0.306,971.7857,0.160198,-422.981615,-422.974283,-422.973338,-423.012865,30.656,-1833.783983407,-1846.069982118,-1856.7382626271,-1703.882717808 -gdb_78302,CC1C2C1C1(C)CC2C1,2.8831,1.40992,1.17488,0.095,89.65,-0.2437,0.0973,0.3409,1184.7545,0.207345,-351.129119,-351.120938,-351.119994,-351.161086,34.076,-2199.010536641,-2214.3192462051,-2227.360138243,-2043.3293187951 -gdb_78303,CC1C2C1C1(C)CC2O1,3.0443,1.44287,1.20988,1.543,82.21,-0.2457,0.0947,0.3404,1130.5932,0.182871,-387.058198,-387.050155,-387.049211,-387.090136,32.845,-2018.1737380031,-2031.7913108121,-2043.64621084,-1875.589260496 -gdb_78304,CC1C2C1C1(O)CC2C1,2.95287,1.42397,1.19029,1.2398,82.17,-0.242,0.0771,0.3191,1132.7507,0.183923,-387.055266,-387.047446,-387.046502,-387.086886,32.804,-2016.3338816151,-2030.091388931,-2041.946288959,-1873.5498562461 -gdb_78305,CC1C2C3CC(C)(C3)N12,2.52312,1.69942,1.43022,1.3002,85.75,-0.2167,0.084,0.3007,1054.1876,0.195743,-367.157277,-367.149172,-367.148228,-367.1894,33.21,-2068.0757637191,-2082.5429837141,-2094.990879747,-1918.8698112441 -gdb_78306,CC1C2N1C1CC2(C)C1,2.98704,1.42688,1.20064,1.4479,86.35,-0.2232,0.0926,0.3158,1153.8819,0.195474,-367.17007,-367.161974,-367.16103,-367.202005,33.356,-2076.103486356,-2090.576353932,-2103.024249965,-1926.779562189 -gdb_78307,CC1C2N1C1CC2(O)C1,3.0552,1.44217,1.21636,1.8579,78.91,-0.2253,0.0711,0.2964,1101.823,0.171981,-403.095171,-403.087411,-403.086467,-403.126787,32.126,-1892.770456916,-1905.676434519,-1916.938338542,-1756.361295478 -gdb_78308,CN1C2C1C1(C)CC2C1,2.92076,1.48755,1.22769,1.0798,86.88,-0.2119,0.0951,0.307,1132.8434,0.195312,-367.163578,-367.15556,-367.154616,-367.195382,33.249,-2072.029697928,-2086.551511206,-2098.999407239,-1922.623570082 -gdb_78309,CN1C2C1C1(C)CC2O1,3.09083,1.50895,1.25479,2.6111,79.51,-0.2147,0.0867,0.3014,1086.3354,0.170623,-403.08232,-403.074418,-403.073474,-403.114112,32.08,-1884.706338757,-1897.523210082,-1908.785114105,-1748.407618903 -gdb_78310,CN1C2C1C1(O)CC2C1,2.99095,1.50339,1.24448,1.3528,79.4,-0.2153,0.0765,0.2918,1081.1482,0.171842,-403.089455,-403.081789,-403.080845,-403.120921,31.994,-1889.183615472,-1902.1485789211,-1913.410482944,-1752.680327684 -gdb_78311,OC1C2C1C1(O)CC2C1,2.98809,1.43913,1.19851,2.5805,74.53,-0.2413,0.0747,0.316,1075.1171,0.160256,-422.975168,-422.967634,-422.96669,-423.006519,31.642,-1829.7384328841,-1841.897674777,-1852.5665827951,-1699.9005456941 -gdb_78312,OC1C2C1C1(O)CN2C1,3.04952,1.46844,1.216,1.3743,70.79,-0.2233,0.0622,0.2856,1045.5274,0.148598,-438.997683,-438.990296,-438.989352,-439.028936,30.765,-1695.2626266751,-1706.6249321381,-1716.700844151,-1571.74061757 -gdb_78313,CC12CCC1C1C(O)C21,2.5352,1.67,1.40887,1.3805,81.66,-0.2266,0.0704,0.297,1040.868,0.182818,-387.031837,-387.023643,-387.022699,-387.063765,33.606,-2001.6319732541,-2015.1547922041,-2027.009692232,-1859.0412206571 -gdb_78314,CC12COC1C1C(O)C21,2.7137,1.71948,1.43209,2.7686,73.78,-0.2385,0.0493,0.2878,986.1781,0.15979,-422.960018,-422.952417,-422.951472,-422.991527,31.082,-1820.2316715341,-1832.3488703241,-1843.017150833,-1690.492930766 -gdb_78315,CC12OCC1C1C(O)C21,2.69097,1.68805,1.44694,2.9536,74.69,-0.2342,0.0662,0.3004,992.882,0.158769,-422.955652,-422.947678,-422.946734,-422.987515,31.994,-1817.4919672401,-1829.375105173,-1840.044013191,-1687.975364658 -gdb_78316,CC1C2C1C1(C)CCC21,2.79675,1.37333,1.17997,0.1611,89.33,-0.2275,0.0912,0.3187,1199.3674,0.205854,-351.11368,-351.105044,-351.1041,-351.146122,35.113,-2189.32242519,-2204.3456181591,-2217.386510197,-2033.9392741191 -gdb_78317,CC1C2C1C1(C)COC21,2.89159,1.40363,1.19546,1.8519,82,-0.2407,0.066,0.3068,1151.5859,0.182131,-387.03705,-387.02867,-387.027726,-387.069385,33.348,-2004.9031776711,-2018.3092799471,-2030.164179975,-1862.5678212371 -gdb_78318,CC1C2C1C1(C)OCC21,2.98889,1.38564,1.21215,1.6767,82.09,-0.2401,0.0743,0.3144,1146.4977,0.182112,-387.041046,-387.032666,-387.031722,-387.073355,33.44,-2007.4107036351,-2020.8168059111,-2032.671705939,-1865.0590319671 -gdb_78319,CC1C2C1C1(O)CCC21,2.83404,1.39001,1.19031,1.1604,81.91,-0.22,0.0761,0.2962,1150.1581,0.182197,-387.039086,-387.03074,-387.029796,-387.071269,33.982,-2006.180785995,-2019.6082235771,-2031.463123605,-1863.750048193 -gdb_78320,CC1C2C1C1(O)COC21,2.9342,1.41965,1.20741,0.6591,74.78,-0.2342,0.0578,0.292,1101.9601,0.158444,-422.961227,-422.953175,-422.952231,-422.993253,32.169,-1820.9903299151,-1832.8245221461,-1843.493430164,-1691.5760113 -gdb_78321,CC1C2C3OCC3(C)N12,2.82544,1.63018,1.31354,2.0532,78.19,-0.2294,0.0704,0.2998,1044.5705,0.170837,-403.082731,-403.074505,-403.073561,-403.114965,32.388,-1884.9642449561,-1897.577803365,-1908.839707388,-1748.94288408 -gdb_78322,CC1C2N1C1CCC21C,2.86552,1.403,1.19696,1.5389,85.84,-0.2159,0.0764,0.2923,1169.2648,0.194076,-367.154334,-367.145783,-367.144839,-367.186725,34.4,-2066.229004732,-2080.416355713,-2092.864251746,-1917.191224669 -gdb_78323,CC1C2N1C1CCC21O,2.90136,1.42057,1.2074,2.2256,78.54,-0.2135,0.0667,0.2803,1120.0434,0.170345,-403.078839,-403.070571,-403.069627,-403.110982,33.289,-1882.5219799281,-1895.109182959,-1906.371086982,-1746.443515733 -gdb_78324,CC1C2N1C1COC21C,3.06825,1.41273,1.22878,0.4898,78.71,-0.2271,0.058,0.2852,1117.5455,0.170257,-403.080021,-403.071732,-403.070788,-403.112283,32.725,-1883.263695566,-1895.8377209081,-1907.099624931,-1747.259904942 -gdb_78325,CN1C2C1C1(C)CCC21,2.82185,1.45387,1.24325,1.218,86.76,-0.2107,0.0856,0.2964,1143.6253,0.193925,-367.146773,-367.13828,-367.137336,-367.179096,34.279,-2061.484409183,-2075.7081556861,-2088.156051719,-1912.403958508 -gdb_78326,CN1C2C1C1(C)COC21,2.92233,1.47187,1.24929,2.7411,79.45,-0.2177,0.0634,0.2811,1103.1489,0.170103,-403.065052,-403.056834,-403.05589,-403.09723,32.518,-1873.870513345,-1886.489091826,-1897.750995849,-1737.8140119651 -gdb_78327,CN1C2C1C1(C)OCC21,3.02602,1.45508,1.2645,2.5974,79.55,-0.2167,0.0702,0.2869,1097.9357,0.170002,-403.069348,-403.061134,-403.06019,-403.101491,32.631,-1876.566292009,-1889.187380526,-1900.449284549,-1740.487827814 -gdb_78328,CN1C2C1C1(O)CCC21,2.85474,1.47424,1.25592,0.7901,79.25,-0.213,0.074,0.287,1093.9592,0.170256,-403.071849,-403.063642,-403.062697,-403.103918,33.159,-1878.135692018,-1890.7611730981,-1902.022449612,-1742.010792157 -gdb_78329,CN1C2C1C1(O)COC21,2.95535,1.4932,1.26375,1.5371,72.08,-0.2213,0.0564,0.2778,1052.9457,0.14648,-438.988691,-438.980816,-438.979872,-439.020529,31.319,-1689.6200657471,-1700.676146818,-1710.752058831,-1566.465149407 -gdb_78330,OC1C2C1C1(O)CCC21,2.86835,1.3952,1.19397,1.8056,74.31,-0.2265,0.0644,0.2908,1095.2521,0.158301,-422.957089,-422.948863,-422.947919,-422.989249,33.044,-1818.3936976731,-1830.1187033381,-1840.787611356,-1689.063465264 -gdb_78331,OC1C2C1C1(O)COC21,2.96919,1.43354,1.21614,1.13,67.28,-0.2356,0.054,0.2897,1044.7942,0.134786,-458.880407,-458.872655,-458.871711,-458.912148,30.989,-1633.9418196861,-1644.18653162,-1653.669447628,-1517.4635991061 -gdb_78332,CC1C2C1C1(CC1)C2=O,2.82043,1.34874,1.04593,3.3918,82.17,-0.2351,-0.0062,0.2289,1201.5021,0.158604,-385.872607,-385.86422,-385.863275,-385.905405,32.305,-1902.0563350981,-1913.6809393231,-1924.349219832,-1773.382477103 -gdb_78333,CC1C2C1C1(CN1)C2=O,2.78779,1.37581,1.04924,4.5815,78.64,-0.2312,-0.0144,0.2167,1177.6903,0.147349,-401.910151,-401.90193,-401.900985,-401.942832,31.403,-1777.0113616501,-1787.8509521161,-1797.92623662,-1654.6414590691 -gdb_78334,CC1C2C1C1(CO1)C2=O,2.81399,1.38549,1.0546,3.6793,74.88,-0.2401,-0.0248,0.2153,1157.5478,0.13465,-421.792494,-421.78438,-421.783436,-421.825144,30.611,-1715.451473732,-1725.4696549171,-1734.952570925,-1599.7996825051 -gdb_78335,CC1C2N1C(=N)C21CO1,2.91163,1.38572,1.06805,3.6379,75.89,-0.2508,-0.0099,0.2408,1148.0215,0.135044,-417.940071,-417.931964,-417.93102,-417.972626,30.725,-1647.182259586,-1657.204205825,-1666.687121833,-1531.110664838 -gdb_78336,CC1C2N1C(=O)C21CC1,2.90832,1.36808,1.07102,4.067,78.18,-0.2404,-0.0076,0.2328,1169.1488,0.146974,-401.92193,-401.913652,-401.912707,-401.954674,31.467,-1784.402790161,-1795.2066126141,-1805.281897118,-1662.072420647 -gdb_78337,CC1C2N1C(=O)C21CN1,2.87331,1.38568,1.07047,5.1825,74.57,-0.2381,-0.0184,0.2198,1148.3187,0.135482,-417.956242,-417.9481,-417.947156,-417.988896,30.655,-1657.329707625,-1667.3296910491,-1676.812607057,-1541.320236268 -gdb_78338,CC1C2N1C(=O)C21CO1,2.91535,1.38695,1.06944,4.5288,70.81,-0.2492,-0.0303,0.2189,1131.2945,0.122739,-437.837017,-437.828985,-437.828041,-437.869605,29.905,-1594.785885595,-1603.966342265,-1612.856262268,-1485.472562777 -gdb_78339,CC1C2N1C1(CC1)C2=O,2.72285,1.44858,1.08404,2.4665,78.82,-0.2411,-0.0203,0.2209,1152.5538,0.146648,-401.912717,-401.904461,-401.903517,-401.945365,31.546,-1778.621549744,-1789.4391773951,-1799.515089408,-1656.230939366 -gdb_78340,CN1C2C1C1(CC1)C2=O,2.84069,1.40763,1.07844,3.5619,79.26,-0.228,-0.0162,0.2117,1158.1185,0.14637,-401.895596,-401.887337,-401.886393,-401.928274,31.62,-1767.8779681551,-1778.6937132791,-1788.769625292,-1645.506183047 -gdb_78341,CN1C2C1C1(CN1)C2=O,2.80774,1.43521,1.08115,4.9566,75.77,-0.226,-0.0239,0.202,1135.3594,0.135033,-417.932223,-417.924127,-417.923183,-417.96478,30.742,-1642.2575689541,-1652.286417792,-1661.7693338,-1526.1872292241 -gdb_78342,CN1C2C1C1(CO1)C2=O,2.84741,1.44016,1.08578,4.3298,71.9,-0.2325,-0.034,0.1985,1116.3476,0.122321,-437.813124,-437.805142,-437.804198,-437.845617,29.954,-1579.7928130581,-1589.004645178,-1597.894565181,-1470.419876885 -gdb_78343,OC1C2C1C1(CC1)C2=O,2.8472,1.36156,1.05154,2.2733,74.76,-0.2372,-0.0112,0.2261,1142.427,0.134947,-421.792702,-421.784637,-421.783693,-421.825194,31.092,-1715.5819956041,-1725.63092473,-1735.113840738,-1599.8310579551 -gdb_78344,OC1C2C1C1(CN1)C2=O,2.8148,1.38897,1.05438,3.3844,71.22,-0.2344,-0.0198,0.2146,1119.4509,0.123666,-437.829979,-437.822076,-437.821132,-437.862356,30.201,-1590.3694772531,-1599.6308825841,-1608.520802587,-1480.9237500361 -gdb_78345,OC1C2C1C1(CO1)C2=O,2.84544,1.39677,1.05881,2.5865,67.56,-0.2433,-0.0303,0.213,1100.3019,0.110929,-457.711906,-457.704104,-457.70316,-457.744249,29.434,-1528.5485455911,-1536.9847765871,-1545.281700585,-1425.8190472011 -gdb_78346,CC1C2C(N2C)C11CC1,2.56501,1.40412,1.10982,1.2141,87.94,-0.2117,0.0949,0.3066,1220.3668,0.193244,-367.149461,-367.140482,-367.139538,-367.182543,35.316,-2063.171153375,-2077.0899305041,-2089.537826537,-1914.5669820311 -gdb_78347,CC1C2C(N2C)C11CN1,2.59539,1.40701,1.10919,1.2857,84.09,-0.2153,0.0808,0.2961,1198.8152,0.182108,-383.191008,-383.182201,-383.181256,-383.223978,34.364,-1940.638098454,-1953.7756268781,-1965.629899397,-1798.341020069 -gdb_78348,CC1C2C(N2C)C11CO1,2.60174,1.4112,1.105,1.5716,80.22,-0.2222,0.0817,0.3039,1183.5577,0.169279,-403.073925,-403.065191,-403.064246,-403.106903,33.681,-1879.438400702,-1891.7331845391,-1902.994461053,-1743.883906522 -gdb_78349,CC1C2C(O)C2C11CC1,2.24607,1.60124,1.39855,1.7075,81.96,-0.2373,0.0803,0.3176,1076.5346,0.182038,-387.041332,-387.032547,-387.031603,-387.074134,34.731,-2007.5901712091,-2020.7421323401,-2032.597032368,-1865.5478614781 -gdb_78350,CC1C2C(O)C2C11CN1,2.29526,1.59357,1.3853,0.2936,78.61,-0.2389,0.0735,0.3124,1060.4171,0.170732,-403.083756,-403.075119,-403.074175,-403.116509,33.801,-1885.6074416811,-1897.963093891,-1909.224997914,-1749.911757976 -gdb_78351,CC1C2C(O)C2C11CO1,2.31303,1.59294,1.3757,1.7234,74.97,-0.2443,0.0683,0.3127,1046.9621,0.157976,-422.96702,-422.958487,-422.957543,-422.999743,33.065,-1824.6254895521,-1836.157849954,-1846.826757972,-1695.6485447101 -gdb_78352,CC1C2C(O)C3(CC3)N12,2.21223,1.65879,1.42864,1.5131,78.71,-0.2328,0.0612,0.294,1050.0104,0.170458,-403.082155,-403.073513,-403.072569,-403.114852,33.902,-1884.6027997721,-1896.955314437,-1908.21721846,-1748.871975563 -gdb_78353,CC1C2C1C1(CC1)C2C,2.51147,1.3445,1.06641,0.2563,90.58,-0.2374,0.0964,0.3338,1271.2174,0.205168,-351.119502,-351.110339,-351.109394,-351.15278,36.152,-2192.9757825881,-2207.6682783141,-2220.708542843,-2038.1172290411 -gdb_78354,CC1C2C1C1(CC1)C2O,2.58882,1.35188,1.08072,1.6849,83.31,-0.2448,0.0736,0.3185,1220.0819,0.181897,-387.047575,-387.038695,-387.037751,-387.080659,34.794,-2011.5077098961,-2024.6000576721,-2036.4549577,-1869.6423577031 -gdb_78355,CC1C2C1C1(CN1)C2O,2.73484,1.36542,1.11576,2.8877,79.56,-0.2441,0.0759,0.32,1176.1809,0.17111,-403.091858,-403.083322,-403.082378,-403.1247,33.418,-1890.6915195991,-1903.1105502181,-1914.372454241,-1755.0516841951 -gdb_78356,CC1C2C1C1(CO1)C2C,2.60747,1.36553,1.08662,1.8578,83.27,-0.2545,0.0853,0.3398,1219.1503,0.181372,-387.046748,-387.037811,-387.036866,-387.079999,34.414,-2010.988759953,-2024.0453397161,-2035.899612235,-1869.2282017631 -gdb_78357,CC1C2C1C1(CO1)C2O,2.77098,1.37553,1.1236,2.2646,75.84,-0.2539,0.075,0.3289,1155.2117,0.158176,-422.973464,-422.964926,-422.963982,-423.006409,32.861,-1828.669157548,-1840.1983804051,-1850.867288423,-1699.8315197041 -gdb_78358,CC1C2N1C(C)C21CC1,2.60712,1.35892,1.08595,1.4172,87.07,-0.2202,0.0877,0.3078,1238.4512,0.1935,-367.160676,-367.151615,-367.15067,-367.193879,35.386,-2070.20866681,-2084.075988201,-2096.523256725,-1921.680424055 -gdb_78359,CC1C2N1C(C)C21CN1,2.62015,1.36502,1.08254,2.0744,83.5,-0.2189,0.0747,0.2936,1218.3369,0.182306,-383.201923,-383.193025,-383.192081,-383.235015,34.462,-1947.4873591891,-1960.567784294,-1972.422684322,-1805.266836902 -gdb_78360,CC1C2N1C(C)C21CO1,2.6499,1.36429,1.07893,2.361,79.68,-0.2306,0.0805,0.3111,1202.581,0.169533,-403.084839,-403.076047,-403.075103,-403.117885,33.72,-1886.287033928,-1898.5454222431,-1909.807326266,-1750.77521036 -gdb_78361,CN1C2C1C1(CC1)C2O,2.68597,1.41142,1.1369,2.3566,80.56,-0.2243,0.0883,0.3126,1163.2896,0.170438,-403.078844,-403.070359,-403.069415,-403.11155,33.473,-1882.525117473,-1894.9761510511,-1906.238055074,-1746.7999408451 -gdb_78362,CN1C2C1C1(CN1)C2O,2.67358,1.44134,1.14614,3.6748,76.99,-0.2233,0.0795,0.3028,1136.8162,0.15898,-419.118718,-419.110256,-419.109312,-419.15159,32.784,-1758.942239995,-1770.518526027,-1781.187434045,-1629.698603828 -gdb_78363,CN1C2C1C1(CO1)C2O,2.74547,1.44077,1.15328,3.4661,73.22,-0.2306,0.0734,0.3039,1116.2793,0.146333,-439.00076,-438.992473,-438.991529,-439.033452,31.882,-1697.1934718681,-1707.9910192311,-1718.066931244,-1574.574448214 -gdb_78364,OC1C2C1C1(CC1)C2O,2.65674,1.36381,1.09313,2.0799,76.08,-0.2406,0.072,0.3125,1158.7468,0.158056,-422.965609,-422.956964,-422.95602,-422.998529,33.683,-1823.740074353,-1835.2021537471,-1845.871061765,-1694.886748784 -gdb_78365,OC1C2C1C1(CN1)C2O,2.66365,1.38727,1.10124,2.4233,72.64,-0.2358,0.0691,0.3049,1132.9519,0.146868,-439.005203,-438.996725,-438.99578,-439.038035,32.716,-1699.9814943551,-1710.6591874991,-1720.734472003,-1577.450321961 -gdb_78366,OC1C2C1C1(CO1)C2O,2.72531,1.3922,1.1096,3.3869,68.9,-0.2528,0.0618,0.3146,1111.2483,0.134117,-458.888211,-458.879819,-458.878875,-458.921045,31.951,-1638.8388999221,-1648.682006096,-1658.164922104,-1523.046546679 -gdb_78367,CC1C2C1C1=CCCC21,3.99476,1.16826,1.07698,0.579,90.18,-0.2168,0.0227,0.2395,1226.6581,0.184161,-349.917733,-349.909941,-349.908997,-349.949645,31.721,-2066.706539081,-2080.4822441581,-2092.337144186,-1924.361770012 -gdb_78368,CC1C2C1C1=CCOC21,4.04114,1.21818,1.13121,1.5559,82.69,-0.2248,0.0059,0.2307,1155.244,0.160021,-385.833646,-385.826029,-385.825085,-385.86555,30.146,-1877.6079569491,-1889.7157431041,-1900.384651122,-1748.3731059081 -gdb_78369,CC1C2C3CCN=C3N12,2.98959,1.55873,1.47313,3.2716,79.35,-0.2293,0.0037,0.233,997.91,0.161189,-382.011231,-382.003683,-382.002739,-382.042982,29.972,-1828.1690328751,-1840.3194896421,-1850.98839766,-1698.4779827911 -gdb_78370,CC1C2N1C1CCC=C21,4.00231,1.20891,1.11695,1.4674,86.31,-0.2245,0.0092,0.2337,1181.2745,0.172097,-365.954073,-365.9463,-365.945356,-365.986027,31.149,-1940.906044797,-1953.8044922921,-1965.066396315,-1804.965005073 -gdb_78371,CN1C2C1C1=CCOC21,4.09126,1.2691,1.17424,1.9952,79.93,-0.2209,-0.0008,0.2201,1109.3208,0.147777,-401.857056,-401.849578,-401.848634,-401.88883,29.415,-1743.693771295,-1754.9996009481,-1765.075512961,-1620.754718051 -gdb_78372,OC1C2C1C1=CCCC21,4.07611,1.17664,1.08182,1.0959,82.53,-0.2175,0.0182,0.2358,1165.7627,0.160549,-385.838553,-385.831087,-385.830143,-385.870167,30.489,-1880.687143612,-1892.8896836261,-1903.558591644,-1751.270314961 -gdb_78373,OC1C2C1C1=CCOC21,4.12385,1.22851,1.13787,2.4107,75.17,-0.2254,0.0018,0.2272,1094.7433,0.136452,-421.754085,-421.746821,-421.745877,-421.785641,28.881,-1691.349480551,-1701.9010443861,-1711.383960394,-1575.011194478 -gdb_78374,CC1C2C1C1C(C)CC21,2.70265,1.37665,1.16517,0.1502,88.91,-0.2274,0.0824,0.3098,1204.3088,0.206581,-351.106532,-351.09799,-351.097046,-351.139081,34.54,-2184.8369908581,-2199.9191696731,-2212.960061711,-2029.52098325 -gdb_78375,CC1C2C1C1C(C)OC21,2.84434,1.41455,1.207,1.6388,81.86,-0.2392,0.0716,0.3108,1144.0708,0.182592,-387.034903,-387.026619,-387.025674,-387.067296,32.946,-2003.5559158481,-2017.0222589881,-2028.876531507,-1861.2569549361 -gdb_78376,CC1C2C1C1C(O)CC21,2.74263,1.44325,1.21364,1.2659,81.88,-0.2272,0.0682,0.2955,1131.8324,0.182993,-387.032746,-387.024498,-387.023554,-387.065016,33.281,-2002.202378935,-2015.6913123991,-2027.546212427,-1859.8262344161 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-gdb_78385,CN1C2C1C1C(O)CC21,2.73486,1.60371,1.3221,2.9621,78.57,-0.2212,0.0728,0.2939,1049.8659,0.171928,-403.072849,-403.065181,-403.064237,-403.10451,31.532,-1878.7632010181,-1891.7269094491,-1902.988813472,-1742.382277485 -gdb_78386,OC1C2C1C1C(O)CC21,2.79737,1.45146,1.22122,2.5485,74.34,-0.2262,0.0658,0.292,1076.7926,0.159307,-422.952551,-422.944581,-422.943637,-422.984566,32.134,-1815.5460618311,-1827.4317098001,-1838.1006178181,-1686.1248406171 -gdb_78387,OC1C2C1N1CC(O)C21,2.89272,1.47296,1.24472,2.2644,70.96,-0.213,0.054,0.2671,1045.5447,0.147729,-438.987952,-438.980136,-438.979192,-439.019857,31.123,-1689.1563365961,-1700.249440698,-1710.325352711,-1566.0434633591 -gdb_78388,CC1(C)C2C3C(O)C3C12,2.87666,1.43853,1.13368,1.5997,83.31,-0.2037,0.0631,0.2668,1154.3081,0.181144,-386.998088,-386.989166,-386.988222,-387.031037,35.516,-1980.4541720131,-1993.5201644111,-2005.375064439,-1838.5041061051 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-gdb_78485,CN1C2C1C1OCCC21,3.09725,1.4131,1.39501,2.1437,78.42,-0.2117,0.0873,0.299,1056.9997,0.17287,-403.098065,-403.090511,-403.089567,-403.129855,30.269,-1894.586467962,-1907.621712419,-1918.883616442,-1758.28649309 -gdb_78486,CN1C2C1C1OCOC21,3.26475,1.44313,1.4246,2.4689,71.32,-0.217,0.0753,0.2923,1006.4997,0.148793,-439.021802,-439.014514,-439.01357,-439.053391,28.67,-1710.397516246,-1721.8219451001,-1731.897857113,-1587.086350165 -gdb_78487,OC1C2C1C1CCCC21,3.01969,1.29005,1.26601,1.6292,80.68,-0.2335,0.0747,0.3082,1124.0427,0.184556,-387.060332,-387.052346,-387.051402,-387.092717,31.952,-2019.5128422091,-2033.1661830311,-2045.021083059,-1877.2088612251 -gdb_78488,OC1C2C1C1COCC21,3.16451,1.34115,1.33241,1.7035,73.87,-0.2278,0.0762,0.3039,1052.7007,0.161093,-422.984629,-422.977208,-422.976264,-423.016248,29.906,-1835.6752955331,-1847.9054459431,-1858.574353961,-1706.0055807551 -gdb_78489,OC1C2C1C1OCCC21,3.1744,1.31643,1.28903,2.0958,73.58,-0.2352,0.0727,0.3079,1071.4449,0.160657,-422.983335,-422.975578,-422.974634,-423.01566,30.294,-1834.8632988871,-1846.8826062731,-1857.551514291,-1705.6366054631 -gdb_78490,OC1C2C1C1OCOC21,3.55974,1.33366,1.28119,1.462,66.68,-0.2526,0.0685,0.3211,1027.3726,0.13703,-458.913079,-458.905869,-458.904925,-458.944704,28.309,-1654.4437937341,-1665.0286155461,-1674.5115315541,-1537.8927821101 -gdb_78491,CC12C3C(O)C1CC23O,2.57878,1.50432,1.2879,1.0085,75.38,-0.2366,0.0733,0.3099,1066.6376,0.158214,-422.971387,-422.962812,-422.961868,-423.003909,33.665,-1827.3658213551,-1838.871826379,-1849.540734397,-1698.2627472041 -gdb_78492,CC12CC3C(O)C1C23C,2.44622,1.53673,1.26528,1.9473,82.5,-0.2365,0.0784,0.3149,1118.2784,0.181908,-387.054123,-387.045206,-387.044262,-387.087019,34.843,-2015.6166388281,-2028.6857687711,-2040.540668799,-1873.6333149431 -gdb_78493,CC12CC3C(O)C1C23O,2.52036,1.55352,1.28961,1.9152,75.57,-0.2334,0.071,0.3044,1064.1635,0.158377,-422.971588,-422.963044,-422.9621,-423.004054,33.582,-1827.4919506641,-1839.0174084671,-1849.6863164851,-1698.3537360091 -gdb_78494,CC12NC3C(O)C1C23O,2.52504,1.61228,1.2977,2.0997,71.5,-0.2196,0.0647,0.2844,1034.7498,0.147591,-439.011914,-439.003772,-439.002828,-439.044074,32.271,-1704.192707254,-1715.0812434221,-1725.157155435,-1581.239848812 -gdb_78495,CC12OC3C(O)C1C23C,2.49542,1.63048,1.29305,2.5923,75,-0.2305,0.0813,0.3117,1064.5915,0.158119,-422.975529,-422.967039,-422.966095,-423.008128,32.987,-1829.9649636331,-1841.524306922,-1852.19321494,-1700.910207675 -gdb_78496,CC12OC3C(O)C1C23O,2.55341,1.63987,1.30842,2.1394,67.68,-0.2369,0.0612,0.2981,1013.806,0.134596,-458.893747,-458.885641,-458.884696,-458.925923,31.744,-1642.3127897461,-1652.3353634941,-1661.8176519931,-1526.1075355811 -gdb_78497,CC1C2C3(C)CC1C23C,2.42337,1.51243,1.25204,0.441,90.34,-0.2272,0.0931,0.3203,1174.4925,0.205284,-351.124296,-351.115094,-351.11415,-351.157423,36.107,-2195.9840607341,-2210.6520836091,-2223.692975647,-2041.0307533281 -gdb_78498,CC1C2C3(C)CC1C23O,2.49903,1.51451,1.2677,1.2095,82.68,-0.2286,0.0728,0.3014,1123.0646,0.181795,-387.043361,-387.034522,-387.033578,-387.076107,34.885,-2008.8633869701,-2021.9814626151,-2033.836362643,-1866.7859367351 -gdb_78499,CC1C2C3(C)CN1C23C,2.45914,1.57221,1.27777,1.6721,86.58,-0.2139,0.09,0.3039,1138.2679,0.193536,-367.155304,-367.146203,-367.145258,-367.188378,35.388,-2066.8376884621,-2080.6799094931,-2093.127178017,-1918.2284970461 -gdb_78500,CC1C2C3(C)OC1C23C,2.45898,1.59071,1.27177,1.7786,82.86,-0.2205,0.0899,0.3104,1125.1002,0.180963,-387.044368,-387.035337,-387.034393,-387.077445,34.807,-2009.4952885331,-2022.4928824501,-2034.347782478,-1867.6255437771 -gdb_78501,CC1C2C3(C)OC1C23O,2.46319,1.61582,1.28631,0.9522,75.34,-0.2222,0.0666,0.2888,1074.8967,0.157617,-422.963749,-422.955158,-422.954214,-422.996355,33.443,-1822.5729076131,-1834.068872493,-1844.737780511,-1693.5225442181 -gdb_78502,CC1C2C3(O)CC1C23C,2.49881,1.51607,1.26728,0.9854,82.83,-0.2295,0.0815,0.311,1123.9005,0.181851,-387.046522,-387.037666,-387.036721,-387.079316,34.857,-2010.846942919,-2023.9543509111,-2035.80862343,-1868.7996131161 -gdb_78503,CC1C2C3(O)CC1C23O,2.506,1.53903,1.27985,1.339,75.12,-0.2295,0.0648,0.2943,1074.8611,0.158243,-422.96385,-422.955328,-422.954384,-422.99629,33.695,-1822.636286022,-1834.175549023,-1844.844457041,-1693.481756133 -gdb_78504,CC1C2C3(O)CN1C23C,2.52719,1.57841,1.29498,2.0277,79.25,-0.2134,0.074,0.2874,1087.3114,0.170093,-403.076838,-403.068097,-403.067153,-403.109559,34.115,-1881.2663344191,-1893.5567256931,-1904.818629716,-1745.550570426 -gdb_78505,CC1C2CC3(C)N1C23C,2.38161,1.6031,1.31481,1.4693,86.6,-0.2247,0.0931,0.3178,1127.9162,0.19343,-367.169544,-367.160436,-367.159491,-367.202611,35.426,-2075.773416622,-2089.6112450901,-2102.058513614,-1927.1598326431 -gdb_78506,CN1C2C3(C)CC1C23C,2.44474,1.57598,1.28951,0.8684,87.2,-0.1981,0.091,0.2891,1133.9927,0.19334,-367.154922,-367.145836,-367.144892,-367.187953,35.332,-2066.597980024,-2080.44961369,-2092.897509723,-1917.961805721 -gdb_78507,CN1C2C3(C)CC1C23O,2.51966,1.57657,1.30446,0.5807,79.58,-0.2011,0.0746,0.2757,1083.8469,0.169874,-403.074568,-403.065868,-403.064924,-403.107186,34.091,-1879.841888989,-1892.1580081321,-1903.419912155,-1744.0614915691 -gdb_78508,CN1C2C3(O)CC1C23C,2.52217,1.57987,1.30579,1.0496,79.54,-0.1962,0.0778,0.274,1083.3757,0.169896,-403.076329,-403.067588,-403.066644,-403.109027,34.084,-1880.946932338,-1893.237323612,-1904.499227635,-1745.216735638 -gdb_78509,CN1C2C3(O)CC1C23O,2.55827,1.59467,1.31836,1.918,71.93,-0.1981,0.0698,0.2679,1034.7812,0.146348,-438.993368,-438.985039,-438.984095,-439.025569,32.872,-1692.55492534,-1703.326117325,-1713.402029338,-1569.627794767 -gdb_78510,OC1C2C3(O)CC1C23O,2.55219,1.57525,1.30466,2.5433,68.15,-0.2303,0.0689,0.2992,1014.6044,0.134802,-458.891467,-458.883279,-458.882334,-458.923552,32.373,-1640.8820692261,-1650.853187236,-1660.335475735,-1524.619711742 -gdb_78511,CC12CC3(C)C1C(O)C23,2.34493,1.74314,1.16065,1.6872,83.25,-0.248,0.0649,0.3129,1127.0184,0.180986,-387.025974,-387.016989,-387.016045,-387.058944,35.122,-1997.9528879871,-2010.9793473181,-2022.834247346,-1856.0159997681 -gdb_78512,CC12CC3(O)C1C(O)C23,2.47064,1.74815,1.19021,0.4558,75.96,-0.2502,0.0794,0.3296,1064.511,0.157841,-422.953939,-422.945488,-422.944544,-422.986171,33.631,-1816.4170443231,-1828.000860463,-1838.6697684811,-1687.131992562 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-gdb_78517,CC1C2C3(C)OC2(C)C13,2.36238,1.74063,1.16565,1.6599,83.16,-0.2212,0.0919,0.3131,1138.9513,0.180032,-387.021137,-387.0121,-387.011156,-387.054115,35.209,-1994.9176269541,-2007.911455817,-2019.766355845,-1852.9857588071 -gdb_78518,CC1C2C3(O)CC2(O)C13,2.46176,1.75007,1.18897,1.261,75.82,-0.2494,0.0695,0.3189,1068.8923,0.157785,-422.951764,-422.943341,-422.942397,-422.983954,33.668,-1815.0522122481,-1826.65359864,-1837.3225066581,-1685.740805109 -gdb_78519,CN1C2C3(C)CC2(C)C13,2.30051,1.8036,1.17259,1.0225,88.08,-0.2029,0.0948,0.2978,1147.0833,0.192484,-367.126433,-367.117338,-367.116394,-367.159402,35.633,-2048.720876123,-2062.5668622081,-2075.014758241,-1900.045796262 -gdb_78520,CN1C2C3(C)CC2(O)C13,2.43297,1.80494,1.20171,1.8024,80.45,-0.2027,0.0758,0.2785,1086.2735,0.169237,-403.055118,-403.046451,-403.045507,-403.087549,34.25,-1867.636838939,-1879.9736658791,-1891.235569902,-1731.7390973361 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-gdb_78529,CC12NC1C1(C)C(O)C21,2.3488,1.59313,1.25562,3.6808,79.5,-0.2076,0.0713,0.279,1110.1069,0.169929,-403.07015,-403.061563,-403.060619,-403.102623,34.286,-1877.0695542271,-1889.456581887,-1900.71848591,-1741.198168002 -gdb_78530,CC12NC1C1(O)C(O)C21,2.39799,1.59783,1.26531,2.824,71.84,-0.2131,0.0648,0.2779,1061.9722,0.146226,-438.991779,-438.983457,-438.982512,-439.024016,33.183,-1691.5578135391,-1702.333398087,-1712.408682591,-1568.65327329 -gdb_78531,CC12OC1C1(C)C(O)C21,2.38842,1.60317,1.263,3.2228,75.39,-0.2271,0.0568,0.2839,1090.9814,0.156989,-422.955388,-422.946771,-422.945826,-422.987935,33.954,-1817.3263048641,-1828.80595451,-1839.474235019,-1688.2389184381 -gdb_78532,CC12OC1C1(O)C(O)C21,2.43576,1.6096,1.27327,1.9901,67.76,-0.232,0.0517,0.2837,1042.4694,0.133325,-458.87636,-458.868027,-458.867083,-458.908633,32.828,-1631.4022907631,-1641.282419968,-1650.765335976,-1515.2579049711 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-gdb_78537,CC1C2C3(C)NC3C12C,2.27528,1.54429,1.2156,1.8528,87.52,-0.1956,0.0816,0.2772,1179.4752,0.192577,-367.135126,-367.125714,-367.12477,-367.16854,36.612,-2054.1758118601,-2067.8228775921,-2080.270773625,-1905.7799735041 -gdb_78538,CC1C2C3(C)NC3C12O,2.32138,1.54724,1.22486,1.1038,79.93,-0.2009,0.0747,0.2756,1132.038,0.168851,-403.057259,-403.048116,-403.047172,-403.090445,35.522,-1868.980335708,-1881.0184683641,-1892.280372387,-1733.5563634001 -gdb_78539,CC1C2C3(C)OC3C12C,2.3073,1.56844,1.22782,1.9039,83.27,-0.2172,0.0688,0.286,1155.088,0.179829,-387.023979,-387.014629,-387.013684,-387.05739,35.963,-1996.701007532,-2009.4984260781,-2021.352698597,-1855.0408507821 -gdb_78540,CC1C2C3(C)OC3C12O,2.35106,1.5734,1.23728,0.7693,75.7,-0.223,0.0642,0.2873,1107.1989,0.156135,-422.945389,-422.93634,-422.935396,-422.978498,34.847,-1811.051842373,-1822.260408131,-1832.9293161491,-1682.3171160051 -gdb_78541,CC1C2C3(O)CC3C12O,2.30257,1.55319,1.22783,2.1862,75.3,-0.2066,0.0781,0.2847,1101.1503,0.156716,-422.934464,-422.92547,-422.924526,-422.967619,35.135,-1804.1963065481,-1815.4393853011,-1826.1082933191,-1675.490445594 -gdb_78542,CC1N2C3(C)CC3C12C,2.19852,1.63706,1.27284,1.328,86.79,-0.2061,0.0753,0.2814,1149.8655,0.19245,-367.133733,-367.124363,-367.123419,-367.167132,36.618,-2053.301691823,-2066.9751129331,-2079.423008966,-1904.896440832 -gdb_78543,CN1C2C3(C)CC3C12C,2.35825,1.53101,1.24355,0.8231,87.39,-0.2021,0.077,0.2791,1163.882,0.19205,-367.126204,-367.116793,-367.115849,-367.15954,36.675,-2048.577176562,-2062.224869803,-2074.672765836,-1900.132392504 -gdb_78544,CN1C2C3(C)NC3C12C,2.4214,1.56159,1.25879,2.2265,83.98,-0.1941,0.0721,0.2662,1134.5025,0.180428,-383.169343,-383.160047,-383.159102,-383.202628,35.89,-1927.043115969,-1939.8737924921,-1951.728065011,-1784.943702919 -gdb_78545,CN1C2C3(C)OC3C12C,2.47223,1.58039,1.27289,1.7225,79.82,-0.2085,0.0581,0.2666,1109.9406,0.167664,-403.057352,-403.04811,-403.047166,-403.090647,35.224,-1869.038694045,-1881.0147033101,-1892.276607333,-1733.683120218 -gdb_78546,CN1C2C3(O)CC3C12C,2.38806,1.54853,1.25235,1.2839,79.81,-0.2049,0.0729,0.2779,1111.8115,0.168348,-403.047112,-403.037996,-403.037051,-403.080182,35.547,-1862.6130018851,-1874.6680772841,-1885.929353798,-1727.116238533 -gdb_78547,OC1C2C3(O)CC3C12O,2.40699,1.56037,1.25552,2.2693,68.46,-0.2025,0.0721,0.2746,1043.0248,0.133363,-458.864966,-458.856481,-458.855537,-458.897276,33.711,-1624.2524532171,-1634.037201054,-1643.520117062,-1508.131285258 -gdb_78548,CC12CC3(CC3)C1C2O,2.59776,1.45968,1.13918,1.6339,83.24,-0.2347,0.0778,0.3125,1166.3353,0.181176,-387.046181,-387.036982,-387.036038,-387.079785,35.401,-2010.6329623501,-2023.5251347551,-2035.380034783,-1869.0939148371 -gdb_78549,CC12CC3(CN3)C1C2O,2.71023,1.47833,1.16744,2.0335,79.46,-0.2405,0.0727,0.3132,1127.6753,0.170658,-403.090563,-403.081879,-403.080934,-403.123383,34.032,-1889.878895444,-1902.2050547311,-1913.466331245,-1754.2252548421 -gdb_78550,CC12CC3(CO3)C1C2O,2.73025,1.48069,1.16978,2.6301,75.85,-0.2479,0.0793,0.3271,1110.3524,0.157581,-422.974447,-422.96571,-422.964765,-423.00749,33.537,-1829.2859988951,-1840.6903474611,-1851.35862797,-1700.5098569331 -gdb_78551,CC12OC3(CC3)C1C2O,2.60127,1.5633,1.19623,1.7612,76.13,-0.2235,0.0692,0.2926,1100.2867,0.157373,-422.967108,-422.958548,-422.957604,-422.999793,33.612,-1824.6807103441,-1836.1961280031,-1846.865036021,-1695.67992016 -gdb_78552,CC1C2C3(CO3)CC12C,2.55722,1.46544,1.13458,1.997,83.59,-0.2518,0.0836,0.3354,1173.3837,0.181266,-387.048669,-387.039768,-387.038824,-387.081714,34.684,-2012.1942047421,-2025.2733748291,-2037.128274857,-1870.304379698 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-gdb_78557,CC1C2C3(CC3)OC12C,2.49922,1.54988,1.16848,1.4305,83.77,-0.2211,0.0811,0.3022,1157.2785,0.180643,-387.043197,-387.034183,-387.033238,-387.076313,35.164,-2008.7604754941,-2021.7687370641,-2033.623009583,-1866.9152035891 -gdb_78558,CN1C2C3(CC3)CC12C,2.66555,1.44116,1.14274,0.9654,87.62,-0.2269,0.0911,0.3179,1186.376,0.193145,-367.156622,-367.147559,-367.146614,-367.189721,35.589,-2067.664745324,-2081.5308116971,-2093.978080221,-1919.071241633 -gdb_78559,CN1C2C3(CN3)CC12C,2.71608,1.45511,1.15645,1.0215,84.11,-0.2323,0.0763,0.3087,1156.2124,0.182115,-383.19943,-383.190586,-383.189642,-383.232329,34.601,-1945.922979252,-1959.037289843,-1970.892189871,-1803.581347728 -gdb_78560,CN1C2C3(CO3)CC12C,2.75336,1.45969,1.16206,1.8579,80.3,-0.2314,0.0846,0.316,1136.3351,0.169278,-403.082314,-403.073535,-403.072591,-403.115256,33.898,-1884.702573703,-1896.969119635,-1908.231023658,-1749.125489199 -gdb_78561,OC1C2C3(CN3)CC12O,2.71391,1.49328,1.16636,1.0678,71.94,-0.2308,0.0661,0.2969,1079.5928,0.146854,-439.011336,-439.002879,-439.001935,-439.043966,33.02,-1703.830007052,-1714.520877885,-1724.596789898,-1581.17207784 -gdb_78562,OC1C2C3(CO3)CC12O,2.67453,1.48922,1.16066,2.9381,68.94,-0.2449,0.0632,0.3081,1073.3635,0.133816,-458.89169,-458.883291,-458.882347,-458.924325,32.361,-1641.0220037331,-1650.860717344,-1660.343633352,-1525.104776199 -gdb_78563,OC1C2C3(CC3)CC12O,2.65557,1.463,1.14444,2.9898,75.63,-0.2313,0.0729,0.3042,1115.7134,0.157769,-422.968653,-422.959874,-422.95893,-423.001796,34.081,-1825.6502117491,-1837.028204937,-1847.697112955,-1696.9368206871 -gdb_78564,CC12C3C(O)C1C(=O)N23,2.41016,1.74808,1.27508,3.8541,69.03,-0.2436,0.0012,0.2449,1006.1382,0.12335,-437.842451,-437.83456,-437.833616,-437.874707,30.055,-1598.1957695011,-1607.4647049401,-1616.3546249431,-1488.674113695 -gdb_78565,CC12C3C1C(=O)C2C3O,2.37039,1.67956,1.24977,2.587,73.08,-0.2349,0.0066,0.2414,1039.0783,0.135141,-421.79556,-421.787561,-421.786617,-421.827891,30.841,-1717.3754163261,-1727.465761046,-1736.948677054,-1601.5234497281 -gdb_78566,CC1C2C(=O)C3N1C23C,2.33817,1.82458,1.28413,2.6912,76.19,-0.2307,-0.0038,0.2269,1041.045,0.1468,-401.911782,-401.903611,-401.902667,-401.944216,31.349,-1778.0348288291,-1788.905794745,-1798.981706758,-1655.509931525 -gdb_78567,CC1C2C3C(=O)C1C23C,2.30711,1.76503,1.25469,3.6899,79.82,-0.2306,0.0114,0.242,1074.9781,0.158748,-385.873174,-385.864895,-385.863951,-385.905713,32.088,-1902.4121327011,-1914.1045078981,-1924.773415916,-1773.5757498751 -gdb_78568,CC1C2C3C(=O)C1C23O,2.32931,1.79436,1.26511,2.3034,72.14,-0.2352,0.0045,0.2397,1022.1271,0.135068,-421.790111,-421.782202,-421.781258,-421.822228,30.94,-1713.9561197851,-1724.102940315,-1733.585856323,-1597.9698662611 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-gdb_79009,OC1C2C3C4C=CC13N24,3.92299,1.70479,1.44676,1.156,72.38,-0.2212,-0.0084,0.2128,895.481,0.125178,-400.610811,-400.604393,-400.603449,-400.641204,26.844,-1589.5154375041,-1599.7093212091,-1608.599241212,-1479.0807561031 -gdb_79010,OC1C2C3N4C=NC13C24,4.03524,1.71115,1.46212,1.5897,67.42,-0.2347,-0.0263,0.2085,869.987,0.113556,-416.655474,-416.649245,-416.648301,-416.685762,25.731,-1468.9377006271,-1478.3610032801,-1486.657927278,-1364.814504748 -gdb_79011,CC1C2C3C4C1C2CN34,3.66547,1.70407,1.55196,1.7416,80.13,-0.2345,0.0937,0.3282,937.6879,0.17499,-365.988711,-365.982242,-365.981298,-366.019122,27.898,-1962.6417015391,-1976.3584207701,-1987.620324793,-1825.7324154281 -gdb_79012,CC1C2C3C4CC2C1C34,3.59742,1.68136,1.52433,0.0112,84.19,-0.2536,0.0958,0.3495,964.5084,0.186618,-349.950101,-349.943505,-349.942561,-349.980569,28.837,-2087.0177503931,-2101.5439562341,-2113.398856262,-1943.7668583281 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-gdb_79049,OC1C2C3C4CCC13C24,3.595,1.58506,1.34954,1.5725,78.63,-0.2505,0.0702,0.3207,986.309,0.161629,-385.808032,-385.801281,-385.800337,-385.838769,28.562,-1861.5349414231,-1874.186150372,-1884.85505839,-1731.567787379 -gdb_79050,OC1C2C3C4CCC13N24,3.68415,1.63472,1.3893,1.0034,75.43,-0.2293,0.066,0.2953,954.3743,0.149558,-401.845649,-401.838881,-401.837937,-401.876439,28.041,-1736.535776132,-1748.2871371751,-1758.363049188,-1612.9792540321 -gdb_79051,OC1C2C3C4COC13C24,3.66099,1.65445,1.39867,2.3968,71.12,-0.2368,0.0624,0.2992,930.7514,0.137203,-421.718876,-421.712372,-421.711428,-421.749422,27.26,-1669.2555161701,-1680.2839868451,-1689.766902853,-1552.2834460071 -gdb_79052,OC1C2C3C4OCC13C24,3.77628,1.59065,1.36883,0.8208,71.2,-0.2442,0.0611,0.3054,939.1909,0.137707,-421.723326,-421.716883,-421.715939,-421.75383,27.002,-1672.04793122,-1683.1146799441,-1692.597595952,-1555.0495056791 -gdb_79053,OC1C2C3N4CCC13C24,3.68955,1.63519,1.3862,1.8058,75.04,-0.2164,0.0725,0.2889,952.189,0.149633,-401.835231,-401.828519,-401.827575,-401.865964,27.942,-1729.99838737,-1741.784888917,-1751.86080093,-1606.406097257 -gdb_79054,CC1=CC2C3C(O)C1N23,2.51447,1.90824,1.43995,1.7026,75.23,-0.216,0.0001,0.216,963.0293,0.148986,-401.912394,-401.904928,-401.903984,-401.943963,29.957,-1778.4188643371,-1789.7322240981,-1799.808136111,-1655.3511717481 -gdb_79055,CC1=CC2C3C2C1C3O,2.75204,1.65587,1.21505,1.2872,80.02,-0.2101,0.0205,0.2306,1061.9866,0.160029,-385.860554,-385.852841,-385.851897,-385.892316,31.164,-1894.492969121,-1906.5405144121,-1917.20942243,-1765.1690118021 -gdb_79056,CC1C2C3C=C(C)C1C23,2.40328,1.85004,1.39842,0.3233,86.76,-0.2079,0.0249,0.2328,1038.4167,0.183551,-349.93792,-349.929929,-349.928984,-349.969879,32.449,-2079.3740632641,-2093.0248940501,-2104.879166569,-1937.0587871181 -gdb_79057,CC1C2C3C=C(C)C1N23,2.41792,1.88326,1.40147,1.8704,82.59,-0.2056,0.0102,0.2157,1018.8234,0.172187,-365.982548,-365.974677,-365.973732,-366.014473,31.453,-1958.7743635721,-1971.6113151851,-1982.872591699,-1822.8151260871 -gdb_79058,CN1C2C3C=C(C)C1C23,2.53768,1.88543,1.44999,0.4607,84.22,-0.1997,0.0169,0.2166,996.4491,0.171538,-365.971254,-365.963375,-365.962431,-366.0031,31.714,-1951.687276926,-1964.519208467,-1975.78111249,-1815.67846623 -gdb_79059,CC1=CC2C3C(O)C2C13,5.03135,1.14135,1.05277,1.6494,80.6,-0.2114,0.0108,0.2221,1178.9225,0.159694,-385.836157,-385.828435,-385.827491,-385.867923,31.113,-1879.1836320481,-1891.2255297581,-1901.894437776,-1749.8621847651 -gdb_79060,CC1C2C3C=C(C)C2C13,4.94933,1.13131,1.04553,0.2645,88.71,-0.2071,0.017,0.2242,1240.8635,0.183099,-349.910111,-349.902079,-349.901135,-349.942175,32.343,-2061.923665483,-2075.5487684001,-2087.403668428,-1919.6742777821 -gdb_79061,CC1C2C3C=C(C)C2N13,5.04468,1.1638,1.0763,1.5629,85.07,-0.2075,0.0039,0.2114,1201.4753,0.171357,-365.94074,-365.932768,-365.931824,-365.972798,31.681,-1932.5394673001,-1945.3130405041,-1956.574944527,-1796.6636885121 -gdb_79062,CC12C=CC3C(C13)C2O,2.18419,1.96974,1.69514,1.5522,78.48,-0.2262,0.0083,0.2345,944.1205,0.160158,-385.867483,-385.859966,-385.859021,-385.898774,31.261,-1898.8409789821,-1911.0115160371,-1921.679796546,-1769.2214649241 -gdb_79063,CC12C=CC3C(C1O)N23,2.15971,2.05166,1.70323,1.6505,75.15,-0.2132,0.0049,0.2181,924.8929,0.148106,-401.90798,-401.900364,-401.89942,-401.939458,30.721,-1775.6490396111,-1786.8682730221,-1796.944185035,-1652.5242437031 -gdb_79064,CC12N=CN3C(C13)C2O,2.27252,2.07715,1.73964,1.478,70.28,-0.2414,-0.0183,0.2231,889.6638,0.136615,-417.967053,-417.959728,-417.958784,-417.998277,29.467,-1664.113707424,-1674.626365701,-1684.109281709,-1547.206898197 -gdb_79065,CC1C2C3C=CC1(C)C23,2.11712,1.95109,1.65362,0.3834,85.95,-0.2169,0.0192,0.2361,996.5155,0.183088,-349.935839,-349.927856,-349.926911,-349.967552,32.916,-2078.068217035,-2091.7240678931,-2103.578340412,-1935.5985736751 -gdb_79066,CC1C2C3C=CC1(C)N23,2.12246,2.01113,1.67798,1.6293,81.97,-0.2108,0.0045,0.2153,972.1892,0.171592,-365.982698,-365.974829,-365.973885,-366.014368,31.987,-1958.8684899221,-1971.7066965531,-1982.968600576,-1822.7492376421 -gdb_79067,CC1C2C3C=CC1(O)C23,2.12388,1.99398,1.67971,1.1255,78.47,-0.2243,0.0139,0.2382,949.9188,0.159174,-385.860329,-385.85245,-385.851506,-385.892132,31.929,-1894.351779596,-1906.2951583931,-1916.964066411,-1765.0535501461 -gdb_79068,CC1C2C3N2C=NC13C,2.19366,2.06504,1.69867,1.8615,77.68,-0.2404,-0.0047,0.2357,940.8524,0.159803,-382.037938,-382.03021,-382.029266,-382.069543,30.986,-1844.927915738,-1856.9654208851,-1867.634328903,-1715.1452493401 -gdb_79069,CC1N2C3C=CC1(C)C23,2.16387,1.98029,1.68497,1.528,82.4,-0.2228,0.0041,0.227,969.2295,0.171323,-365.975105,-365.967228,-365.966284,-366.006738,32.146,-1954.103814085,-1966.937000644,-1978.198904667,-1817.961343972 -gdb_79070,CC1N2C3C=CC1(O)C23,2.1921,2.01802,1.71265,2.1986,75.22,-0.2264,-0.0053,0.2211,920.777,0.147739,-401.900822,-401.893268,-401.892324,-401.932161,30.912,-1771.157330189,-1782.415469158,-1792.491381171,-1647.94531053 -gdb_79071,CN1C2C3C=CC1(C)C23,2.24478,1.99204,1.73091,0.3655,83.58,-0.2036,0.013,0.2166,952.1648,0.171035,-365.972563,-365.964713,-365.963769,-366.004102,32.268,-1952.508686207,-1965.3588155091,-1976.620719532,-1816.307230248 -gdb_79072,OC1C2C3C=CC1(O)C23,2.21286,2.00745,1.70599,1.2525,71.67,-0.2258,0.0109,0.2367,900.5097,0.136248,-421.789711,-421.782391,-421.781447,-421.820817,30.277,-1713.7051161851,-1724.2215395161,-1733.704455524,-1597.084451062 -gdb_79073,CC12C3C(N)C1N=CN23,2.40579,1.94806,1.4723,2.129,74.73,-0.2391,-0.0034,0.2357,962.2903,0.149465,-398.082337,-398.074732,-398.073788,-398.113938,30.244,-1724.184516485,-1735.410024986,-1745.485936999,-1600.7767140181 -gdb_79074,CC12C3C(O)C1N=CN23,2.41159,1.95611,1.4733,1.1917,71.17,-0.2385,-0.0089,0.2296,942.2576,0.136657,-417.961708,-417.954241,-417.953297,-417.993225,29.51,-1660.7596718191,-1671.1832238181,-1680.6661398261,-1544.036722729 -gdb_79075,CC12C3C=CC1C(O)C23,2.32412,1.87732,1.42498,0.9048,79.59,-0.2164,0.0157,0.2321,997.9452,0.159964,-385.861034,-385.853316,-385.852372,-385.892677,31.391,-1894.7941734411,-1906.8385811871,-1917.507489205,-1765.3955425511 -gdb_79076,CC1C2C3C=CC1C23C,2.65751,1.67781,1.42337,0.5392,86.61,-0.2152,0.0198,0.2349,1045.1552,0.183442,-349.937868,-349.929832,-349.928888,-349.969754,32.722,-2079.341432796,-2092.9640256771,-2104.818925705,-1936.9803484931 -gdb_79077,CC1C2C3C=CC1C23O,2.67696,1.71069,1.43933,0.8435,79.19,-0.2187,0.0174,0.2361,992.7128,0.159943,-385.860355,-385.852719,-385.851775,-385.891806,31.483,-1894.3680948301,-1906.4639583141,-1917.132866332,-1764.848982212 -gdb_79078,CC1C2N3C=NC1C23C,2.91986,1.69198,1.46851,2.0635,78.24,-0.2401,-0.0038,0.2363,990.47,0.16007,-382.040104,-382.032288,-382.031344,-382.071924,30.877,-1846.287100232,-1858.269384587,-1868.938292605,-1716.6393482691 -gdb_79079,CN1C2C3C=CC1C23C,2.74446,1.73975,1.47497,0.53,84.16,-0.2013,0.0118,0.2131,1003.6646,0.171393,-365.972018,-365.964092,-365.963148,-366.003779,32.049,-1952.166693802,-1964.96913242,-1976.231036443,-1816.104544841 -gdb_79080,OC1C2C3C=CC1C23O,2.72592,1.74687,1.47124,2.3261,71.66,-0.2278,0.0066,0.2345,935.916,0.136958,-421.791091,-421.783922,-421.782978,-421.822125,29.835,-1714.5710786051,-1725.1822557951,-1734.665171803,-1597.9052328341 -gdb_79081,CC12C=CC3C1C(O)C23,3.03404,1.76038,1.29701,1.3587,79.54,-0.2163,0.0087,0.225,997.0306,0.15951,-385.831402,-385.823815,-385.822871,-385.862723,31.432,-1876.1998267531,-1888.3264381781,-1898.995346196,-1746.5991379651 -gdb_79082,CC1C2C3C=CC2(C)C13,2.84774,1.6868,1.22804,0.2248,86.97,-0.2151,0.0099,0.2249,1086.5346,0.182849,-349.905516,-349.897562,-349.896618,-349.937276,32.785,-2059.040261628,-2072.7143102471,-2084.569210275,-1916.6001111911 -gdb_79083,CC1C2C3C=CC2(C)N13,2.91016,1.7482,1.26961,1.5151,83.31,-0.2097,-0.003,0.2066,1047.9054,0.171125,-365.936825,-365.928945,-365.928001,-365.968555,32.133,-1930.0827695651,-1942.9140735971,-1954.17597762,-1794.0011678251 -gdb_79084,CC1C2C3C=CC2(O)C13,2.94192,1.70493,1.25017,1.2328,79.36,-0.2209,0.0047,0.2256,1034.8841,0.159325,-385.832665,-385.825033,-385.824089,-385.864098,31.548,-1876.9923706201,-1889.0907441401,-1899.759652158,-1747.4619628401 -gdb_79085,CN1C2C3C=CC2(C)C13,2.96095,1.77556,1.28706,1.0578,83.96,-0.2015,0.0021,0.2036,1028.9119,0.170249,-365.923392,-365.915248,-365.914303,-365.955833,32.402,-1921.653441168,-1934.3190828241,-1945.580359338,-1786.017998327 -gdb_79086,CN1C2C3C=CC2(O)C13,3.12205,1.80577,1.32681,1.9189,76.49,-0.2004,-0.0046,0.1958,971.606,0.146927,-401.854494,-401.846875,-401.845931,-401.885901,31.105,-1742.086093237,-1753.3034441211,-1763.379356134,-1618.91674419 -gdb_79087,OC1C2C3C=CC2(O)C13,2.97264,1.74644,1.2725,2.1737,71.79,-0.2208,0.0039,0.2246,975.231,0.135899,-421.75892,-421.751596,-421.750652,-421.790059,30.27,-1694.3834865661,-1704.8973998611,-1714.380315869,-1577.78352924 -gdb_79088,CC12C(O)C3C1C=CC23,2.92448,1.62514,1.38658,1.3774,79.04,-0.2186,0.0037,0.2223,999.6866,0.159525,-385.837336,-385.829606,-385.828662,-385.868919,31.475,-1879.923465159,-1891.960342797,-1902.629250815,-1750.487183729 -gdb_79089,CC1C2C3C=CC2C13C,2.89824,1.59948,1.36837,0.3246,86.86,-0.2152,0.01,0.2253,1053.4441,0.182941,-349.911065,-349.903074,-349.90213,-349.942874,32.692,-2062.5223090691,-2076.1731398551,-2088.028039883,-1920.1129065731 -gdb_79090,CC1C2C3C=CC2C13O,3.00328,1.60537,1.3862,1.5185,79.51,-0.2146,0.011,0.2256,1009.3491,0.159368,-385.83831,-385.830534,-385.829589,-385.869984,31.543,-1880.534658925,-1892.5426711491,-1903.210951658,-1751.1554808141 -gdb_79091,CC1N2C3C=CC2C13C,2.8625,1.65927,1.38758,1.8364,82.96,-0.2103,-0.0033,0.207,1028.1885,0.171254,-365.941264,-365.933342,-365.932398,-365.973059,32.027,-1932.868282016,-1945.67323067,-1956.935134693,-1796.827468361 -gdb_79092,CC1N2C3C=CC2C13O,2.96521,1.66482,1.40511,1.7579,75.99,-0.2219,-0.0036,0.2183,983.73,0.147746,-401.871259,-401.863574,-401.862629,-401.902894,30.792,-1752.606281622,-1763.7822169121,-1773.857501416,-1629.580004627 -gdb_79093,OC1C2C3C=CC2C13O,3.05472,1.64726,1.42251,2.0079,72.08,-0.2149,0.0106,0.2255,949.46,0.136149,-421.765702,-421.758326,-421.757382,-421.796946,30.105,-1698.639252604,-1709.120535431,-1718.603451439,-1582.105183723 -gdb_79094,CC1C2C3C(CC2=O)N13,2.46636,1.89738,1.49966,1.3518,74.01,-0.2343,-0.0199,0.2144,946.3117,0.148791,-401.930297,-401.922944,-401.921999,-401.961936,29.282,-1789.6531579641,-1801.0374262421,-1811.112710746,-1666.6293910051 -gdb_79095,CC1C2C3C1C(=O)CN23,2.78705,1.70063,1.26925,2.578,74.87,-0.2334,-0.016,0.2175,1017.8661,0.148887,-401.930987,-401.923718,-401.922774,-401.962543,29.04,-1790.0861391741,-1801.5231182081,-1811.599030221,-1667.0102889681 -gdb_79096,CC1C2C3CC(=O)C1C23,2.36216,1.91847,1.46485,3.0198,77.65,-0.2321,-0.0101,0.222,974.5108,0.160611,-385.893651,-385.88618,-385.885236,-385.925386,30.057,-1915.261634494,-1927.4610369631,-1938.129944981,-1785.9207344321 -gdb_79097,CC1C2C3CC(=O)C1N23,2.37668,1.96472,1.4712,2.741,73.95,-0.2397,-0.024,0.2157,953.3969,0.148904,-401.935939,-401.928534,-401.92759,-401.967709,29.217,-1793.1935637421,-1804.5452015521,-1814.621113565,-1670.2520004621 -gdb_79098,CC1C2C3CC(=O)N1C23,2.43565,2.072,1.53332,3.8427,74.09,-0.2384,-0.009,0.2294,924.4683,0.148857,-401.931638,-401.924377,-401.923433,-401.963103,29.128,-1790.4946475331,-1801.9366466391,-1812.012558652,-1667.3616940081 -gdb_79099,CC1C2C3NC(=O)C1C23,2.4452,2.00427,1.49723,3.7803,74.16,-0.2287,0.027,0.2557,936.8272,0.149728,-401.958632,-401.951327,-401.950382,-401.990078,29.458,-1807.4336254791,-1818.8480141891,-1828.923298693,-1684.288749283 -gdb_79100,CC1C2C3NC(=O)N1C23,2.53106,2.12849,1.56466,4.6696,70.41,-0.2273,0.0236,0.251,891.489,0.137713,-417.991765,-417.98459,-417.983646,-418.023052,28.699,-1679.620709832,-1690.2274944591,-1699.7104104671,-1562.753433672 -gdb_79101,CC1C2C3OC(=N)C1C23,2.48243,1.99292,1.51599,2.9925,75.48,-0.2445,0.0243,0.2689,937.034,0.149658,-401.935878,-401.92873,-401.927785,-401.967237,28.886,-1793.1552856931,-1804.668193316,-1814.74347782,-1669.955816214 -gdb_79102,CC1C2C3OC(=N)N1C23,2.55488,2.11355,1.58526,3.7785,71.73,-0.2444,0.0217,0.2661,892.3441,0.137684,-417.96681,-417.95986,-417.958915,-417.997934,28.026,-1663.9612227371,-1674.709196889,-1684.191485388,-1546.99166261 -gdb_79103,CC1C2C3OC(=O)C1C23,2.48619,2.01846,1.52418,4.3042,70.22,-0.2611,0.0079,0.2689,915.6685,0.137528,-421.837461,-421.830475,-421.829531,-421.868721,27.918,-1743.6686709351,-1754.394682272,-1763.87759828,-1627.144642198 -gdb_79104,CC1C2C3OC(=O)N1C23,2.56182,2.14944,1.59482,4.7304,66.53,-0.2555,0.0064,0.2619,870.6872,0.125527,-437.870117,-437.863301,-437.862357,-437.901182,27.089,-1615.5564334951,-1625.499941109,-1634.389861112,-1505.28741447 -gdb_79105,CN1C2C3CC(=O)C1C23,2.47429,1.97061,1.51693,2.7987,74.99,-0.2104,-0.0176,0.1928,934.0478,0.148685,-401.923214,-401.915863,-401.914919,-401.954846,29.227,-1785.208511717,-1796.5940350131,-1806.669947026,-1662.180352195 -gdb_79106,CN1C2C3NC(=O)C1C23,2.57286,2.0552,1.55351,3.6429,71.61,-0.2081,0.0175,0.2256,896.0626,0.137822,-417.988503,-417.981338,-417.980393,-418.019848,28.559,-1677.573775474,-1688.186835191,-1697.66912369,-1560.742894836 -gdb_79107,CN1C2C3OC(=N)C1C23,2.60613,2.04346,1.57117,2.6623,72.78,-0.2156,0.014,0.2296,897.1645,0.137716,-417.964702,-417.957687,-417.956743,-417.995927,28.056,-1662.638433765,-1673.345619832,-1682.82853584,-1545.732252047 -gdb_79108,CN1C2C3OC(=O)C1C23,2.61177,2.06779,1.57954,3.7216,67.6,-0.2257,-0.0025,0.2232,876.2973,0.125559,-437.865501,-437.858621,-437.857677,-437.896682,27.104,-1612.659851951,-1622.563198989,-1631.4531189921,-1502.46362397 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-gdb_79477,CC1C2C3CN2C13C#C,2.25169,1.90982,1.22884,1.7717,83.71,-0.2337,0.0203,0.254,1053.0271,0.146749,-364.682449,-364.674522,-364.673577,-364.714559,31.358,-1770.8021600951,-1781.8268657161,-1791.90215022,-1648.3299735471 -gdb_79478,CC1C2C3CN2C13C#N,2.2509,1.92741,1.23611,4.4523,77.82,-0.2553,-0.0009,0.2543,1028.1762,0.136512,-380.787152,-380.779597,-380.778653,-380.819063,29.269,-1687.900063578,-1698.2690222941,-1707.751938302,-1571.6803767061 -gdb_79479,CC1C2C3NC2C13C#N,2.20422,1.91965,1.21672,5.3499,77.63,-0.2475,0.017,0.2645,1035.9615,0.136878,-380.791162,-380.783613,-380.782669,-380.823113,29.278,-1690.416374668,-1700.7890984381,-1710.272014446,-1574.221788156 -gdb_79480,CC1C2C3OC2C13C#C,2.21939,1.89323,1.20363,2.0127,79.33,-0.2355,0.0298,0.2654,1047.8033,0.133973,-384.56298,-384.555095,-384.554151,-384.595138,30.987,-1708.105225869,-1718.267734124,-1727.750650132,-1592.4007238861 -gdb_79481,CC1C2C3OC2C13C#N,2.21576,1.91284,1.21073,4.5735,73.57,-0.258,0.0081,0.2661,1022.7104,0.123796,-400.668554,-400.661045,-400.660101,-400.700524,28.835,-1625.749689691,-1635.258961077,-1644.14888108,-1516.304589983 -gdb_79482,CC1N2C3CC2C13C#C,2.28967,1.84571,1.21015,1.2344,83.25,-0.2402,0.0315,0.2717,1062.7264,0.146705,-364.685361,-364.677403,-364.676459,-364.717537,31.431,-1772.629466303,-1783.6347191451,-1793.710631158,-1650.198695349 -gdb_79483,CC1N2C3CC2C13C#N,2.28502,1.86256,1.21646,2.4361,77.54,-0.2587,0.0107,0.2694,1037.7102,0.136423,-380.791316,-380.783709,-380.782765,-380.823317,29.38,-1690.513011054,-1700.8493393021,-1710.33225531,-1574.349799992 -gdb_79484,CN1C2C3CC2C13C#C,2.31222,1.92235,1.25273,1.1991,83.79,-0.2157,0.0253,0.2409,1037.1487,0.146545,-364.677673,-364.669799,-364.668854,-364.709664,31.392,-1767.805177111,-1778.8631407091,-1788.938425213,-1645.258316992 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-gdb_79677,CC1C2C3NC3C12C=O,2.60768,1.51647,1.20345,2.8492,78.25,-0.219,-0.0185,0.2005,1080.4758,0.146584,-401.870178,-401.861803,-401.860859,-401.903794,31.406,-1751.927944393,-1762.6708984731,-1772.746810486,-1630.144762727 -gdb_79678,CC1C2C3OC3C12C=O,2.69222,1.51192,1.21635,2.8392,73.99,-0.242,-0.0259,0.2161,1057.0643,0.133776,-421.755017,-421.746685,-421.745741,-421.789141,30.643,-1691.9343189391,-1701.815703162,-1711.2986191701,-1577.207475978 -gdb_79679,CC1C2N3CC3C12C=O,2.50801,1.54084,1.18819,3.5963,78.36,-0.2334,-0.0239,0.2095,1089.3135,0.146847,-401.865493,-401.857333,-401.856389,-401.898152,31.173,-1748.9880647281,-1759.865933243,-1769.941845256,-1626.604356949 -gdb_79680,CC1N2C3CC3C12C=O,2.72263,1.5353,1.18951,3.7324,77.47,-0.228,-0.0412,0.1868,1077.605,0.146264,-401.859046,-401.850772,-401.849828,-401.891812,31.523,-1744.942514205,-1755.7488466941,-1765.824758707,-1622.6259498891 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-gdb_79685,OC1C2C3CN3C12C=O,2.71605,1.5697,1.22765,3.7131,70.82,-0.2359,-0.0371,0.1988,1020.7727,0.122838,-437.792778,-437.78484,-437.783896,-437.825091,30.112,-1567.025514944,-1576.26495746,-1585.154877463,-1457.539627151 -gdb_79686,OC1C2C3NC3C12C=O,2.71981,1.52751,1.2281,3.4536,71.01,-0.2329,-0.025,0.2079,1023.667,0.123953,-437.804194,-437.796787,-437.795843,-437.836053,29.068,-1574.189157688,-1583.761807483,-1592.651727486,-1464.418380809 -gdb_79687,OC1C2C3OC3C12C=O,2.7591,1.52971,1.23318,2.807,66.81,-0.2505,-0.0338,0.2167,1005.5807,0.111089,-457.684991,-457.677593,-457.676649,-457.716888,28.615,-1511.6591408561,-1520.348885488,-1528.645809486,-1408.649773452 -gdb_79688,OC1C2N3CC3C12C=O,2.61373,1.55745,1.20903,3.8876,71.47,-0.2375,-0.0324,0.2051,1033.8396,0.123067,-437.792221,-437.784397,-437.783452,-437.824432,29.953,-1566.675992431,-1575.986970973,-1584.876263467,-1457.1260987201 -gdb_79689,CC1C2C3CC3C1C2=O,2.63167,1.74538,1.36047,2.7832,78.46,-0.2301,0.0077,0.2378,1004.8053,0.160867,-385.860514,-385.852995,-385.852051,-385.892272,30.286,-1894.4678687611,-1906.6371507981,-1917.306058816,-1765.1414014061 -gdb_79690,CC1C2C3CN3C1C2=O,2.6592,1.78146,1.37603,3.5849,75.42,-0.2295,-0.0049,0.2246,981.1198,0.148904,-401.893739,-401.886368,-401.885424,-401.925326,29.496,-1766.712683942,-1778.0856570581,-1788.161569071,-1643.656286515 -gdb_79691,CC1C2C3NC3C1C2=O,2.76481,1.73992,1.38613,2.254,74.98,-0.2372,0.0016,0.2389,974.7075,0.14898,-401.903594,-401.896006,-401.895061,-401.936785,29.511,-1772.896785137,-1784.1335888001,-1794.208873304,-1650.846912146 -gdb_79692,CC1C2C3OC3C1C2=O,2.74712,1.76011,1.39363,1.0547,71.41,-0.2489,-0.0074,0.2415,957.2837,0.136419,-421.790284,-421.783029,-421.782084,-421.821823,28.741,-1714.0646788421,-1724.621890258,-1734.104178757,-1597.715725116 -gdb_79693,CN1C2C3CC3C1C2=O,2.65233,1.81018,1.3922,3.2936,75.86,-0.224,0.009,0.233,973.9177,0.148417,-401.892365,-401.8848,-401.883856,-401.924436,29.719,-1765.850486576,-1777.101722946,-1787.177634959,-1643.0978035051 -gdb_79694,CN1C2C3NC3C1C2=O,2.69931,1.82495,1.40833,2.9024,72.76,-0.2164,0.0042,0.2206,949.7066,0.136884,-417.935029,-417.927674,-417.92673,-417.966742,28.929,-1644.018359208,-1654.5121922151,-1663.995108223,-1527.418401882 -gdb_79695,CN1C2C3OC3C1C2=O,2.78565,1.82018,1.42675,1.4963,68.71,-0.2264,-0.0073,0.219,926.1511,0.124166,-437.81946,-437.812234,-437.811289,-437.851091,28.093,-1583.768710082,-1593.454939006,-1602.3442315,-1473.854861151 -gdb_79696,OC1C2C3CC3C1C2=O,2.73067,1.7768,1.40052,2.4337,71.52,-0.2316,-0.0032,0.2285,946.1051,0.137288,-421.790459,-421.783322,-421.782377,-421.821669,29.014,-1714.1744929171,-1724.805750395,-1734.288038894,-1597.61908873 -gdb_79697,OC1C2C3CN3C1C2=O,2.76655,1.80866,1.41509,3.0859,68.36,-0.227,-0.0174,0.2097,923.245,0.125263,-437.822782,-437.815747,-437.814803,-437.853922,28.272,-1585.8532949801,-1595.659378123,-1604.549298126,-1475.6313391301 -gdb_79698,OC1C2C3NC3C1C2=O,2.88165,1.76668,1.42402,3.3024,67.47,-0.2367,-0.0129,0.2239,916.3191,0.126509,-437.840068,-437.833512,-437.832568,-437.870795,27.216,-1596.700415554,-1606.8070755081,-1615.696995511,-1486.219298487 -gdb_79699,OC1C2C3OC3C1C2=O,2.92372,1.77159,1.43583,1.5156,63.57,-0.2498,-0.0231,0.2267,896.9653,0.113672,-457.722084,-457.715576,-457.714632,-457.752795,26.69,-1534.9353321931,-1544.183559835,-1552.480483833,-1431.181739115 -gdb_79700,CC1C2C3CC3C1C2C,2.57199,1.62402,1.26809,0.3237,88.91,-0.2446,0.0894,0.334,1122.9426,0.207929,-351.110383,-351.102188,-351.101244,-351.142478,33.861,-2187.2535280171,-2202.5534524551,-2215.594344493,-2031.652631323 -gdb_79701,CC1C2C3CC3C1C2O,2.58263,1.67339,1.29611,1.3239,81.31,-0.2426,0.0769,0.3196,1060.9556,0.184402,-387.038633,-387.030725,-387.029781,-387.070462,32.619,-2005.8965244181,-2019.5988109421,-2031.45371097,-1863.2436484301 -gdb_79702,CC1C2C3CN3C1C2C,2.57633,1.67243,1.28683,1.5091,85.67,-0.2222,0.0927,0.315,1094.7427,0.19613,-367.148628,-367.14055,-367.139606,-367.180655,33.023,-2062.648438378,-2077.1326011161,-2089.580497149,-1913.3822450391 -gdb_79703,CC1C2C3CN3C1C2O,2.58694,1.72523,1.31532,0.4471,78.05,-0.226,0.0735,0.2995,1033.2716,0.172681,-403.076237,-403.068491,-403.067547,-403.107917,31.73,-1880.88920151,-1893.8039642391,-1905.065868262,-1744.5202006481 -gdb_79704,CC1C2C3NC3C1C2O,2.68983,1.6634,1.30951,0.9475,77.64,-0.2258,0.0646,0.2905,1033.788,0.172447,-403.080564,-403.072602,-403.071658,-403.11289,31.992,-1883.604432953,-1896.3836537381,-1907.645557761,-1747.640802905 -gdb_79705,CC1C2C3NC3C1N2C,2.84243,1.70815,1.36876,1.9814,81.81,-0.2131,0.0772,0.2903,1032.5757,0.184296,-383.185536,-383.177583,-383.176639,-383.217462,32.265,-1937.204369206,-1950.8777903161,-1962.732690344,-1794.252171425 -gdb_79706,CC1C2C3OC3C1C2C,2.74683,1.63271,1.30949,2.0266,81.03,-0.2461,0.0905,0.3367,1065.9348,0.183339,-387.040346,-387.032194,-387.031249,-387.073049,32.36,-2006.971447335,-2020.5206216631,-2032.374894182,-1864.8670142131 -gdb_79707,CC1C2C3OC3C1C2O,2.75742,1.68121,1.3378,2.4596,73.66,-0.2496,0.0725,0.3221,1005.0251,0.159711,-422.967116,-422.959207,-422.958263,-423.000161,31.113,-1824.685730416,-1836.609656434,-1847.278564452,-1695.910843472 -gdb_79708,CC1C2C3OC3C1N2C,2.92688,1.70885,1.38741,1.3745,77.41,-0.2131,0.0731,0.2862,1009.0029,0.17144,-403.06983,-403.061914,-403.06097,-403.101868,31.573,-1876.8687513471,-1889.676837546,-1900.938741569,-1740.7243987071 -gdb_79709,CN1C2C3CC3C1C2O,2.6887,1.72379,1.33885,1.9682,78.31,-0.2165,0.0874,0.3039,1019.9832,0.172764,-403.07798,-403.070436,-403.069492,-403.109469,31.349,-1881.9829496971,-1895.024469244,-1906.286373267,-1745.494094616 -gdb_79710,CN1C2C3NC3C1C2O,2.79536,1.73373,1.36557,2.111,74.83,-0.2088,0.0744,0.2832,988.2456,0.161027,-419.120468,-419.112925,-419.11198,-419.152453,30.553,-1760.040380745,-1772.1933475481,-1782.861628057,-1630.240144095 -gdb_79711,CN1C2C3OC3C1C2O,2.85954,1.73474,1.37995,0.4966,70.7,-0.2198,0.0702,0.29,965.4883,0.14811,-439.00518,-438.997608,-438.996664,-439.038858,29.797,-1699.967061648,-1711.213277946,-1721.289189959,-1577.966761868 -gdb_79712,OC1C2C3CC3C1C2O,2.70745,1.68636,1.32862,2.1705,74.32,-0.2361,0.0725,0.3086,1004.9398,0.160842,-422.971228,-422.963594,-422.96265,-423.002712,31.437,-1827.2660474241,-1839.3625384171,-1850.031446435,-1697.5116189311 -gdb_79713,OC1C2C3CN3C1C2O,2.71587,1.73685,1.34826,1.7359,70.97,-0.2182,0.0654,0.2836,977.2799,0.149023,-439.00839,-439.000847,-438.999903,-439.039875,30.613,-1701.9813655381,-1713.245779597,-1723.32169161,-1578.604938521 -gdb_79714,OC1C2C3NC3C1C2O,2.83373,1.69437,1.35826,4.2772,70.35,-0.2352,0.0678,0.303,970.5591,0.150228,-439.021112,-439.014132,-439.013187,-439.051996,29.513,-1709.9645350361,-1721.582236662,-1731.657521166,-1586.21097511 -gdb_79715,OC1C2C3OC3C1C2O,2.86172,1.70209,1.36831,3.7503,66.24,-0.2498,0.066,0.3158,950.6034,0.137405,-458.903246,-458.896312,-458.895368,-458.934119,28.981,-1648.2734977371,-1659.0315120331,-1668.5144280411,-1531.2505993451 -gdb_79716,CC1C2C(C3CN23)C1=O,2.84686,1.58858,1.26332,1.1757,74.98,-0.2316,-0.0322,0.1993,1036.2387,0.147555,-401.891132,-401.883374,-401.88243,-401.923366,30.127,-1765.0767679791,-1776.2068951121,-1786.282807125,-1642.4263688751 -gdb_79717,CC1C2C3CC3C2C1=O,2.43673,1.74594,1.41073,2.8625,78.07,-0.2263,-0.0188,0.2075,1008.1927,0.159249,-385.854516,-385.846647,-385.845703,-385.886713,30.969,-1890.7040697791,-1902.6537236661,-1913.322631684,-1761.6530788751 -gdb_79718,CC1C2C3CC3N2C1=O,2.52559,1.80809,1.4655,3.5556,74.6,-0.2379,-0.0037,0.2343,968.5625,0.148341,-401.910279,-401.902662,-401.901718,-401.942222,29.683,-1777.0916828021,-1788.3102887041,-1798.386200717,-1654.2586785791 -gdb_79719,CC1C2C3CN3C2C1=O,2.48338,1.7722,1.43109,3.1704,74.68,-0.2322,-0.0349,0.1972,980.7172,0.147564,-401.889342,-401.881598,-401.880654,-401.921435,30.119,-1763.953526869,-1775.0924391281,-1785.168351141,-1641.214648996 -gdb_79720,CC1C2C3NC3C2C1=O,2.46352,1.80943,1.44327,4.008,75.04,-0.2194,-0.0103,0.2091,975.5501,0.147763,-401.89561,-401.887923,-401.886979,-401.927597,30.175,-1767.886753281,-1779.0614335531,-1789.137345566,-1645.081359454 -gdb_79721,CC1C2C3OC3C2C1=O,2.48616,1.84872,1.46686,3.7747,71.07,-0.2336,-0.0192,0.2143,949.4122,0.134989,-421.779846,-421.772258,-421.771314,-421.81182,29.395,-1707.5147399001,-1717.8629908191,-1727.3459068271,-1591.438752589 -gdb_79722,CC1N2C3CC3C2C1=O,2.45391,1.8277,1.44456,1.9597,74.73,-0.2301,-0.0278,0.2024,973.5742,0.147405,-401.889307,-401.881531,-401.880587,-401.921471,30.182,-1763.931564054,-1775.0503960251,-1785.126308038,-1641.23723932 -gdb_79723,CN1C2C3CC3C2C1=O,2.70601,1.69992,1.38075,3.7217,75.68,-0.2337,0.0301,0.2638,994.3001,0.148618,-401.926481,-401.918737,-401.917793,-401.958797,29.67,-1787.2585836201,-1798.3974958791,-1808.473407892,-1664.659640254 -gdb_79724,CN1C2C3CN3C2C1=O,2.75578,1.7262,1.39943,4.0625,72.42,-0.2407,0.0113,0.252,967.2965,0.136847,-417.960604,-417.952972,-417.952028,-417.992851,28.841,-1660.066901883,-1670.386914897,-1679.869830905,-1543.802034363 -gdb_79725,CN1C2C3NC3C2C1=O,2.71725,1.76502,1.42861,4.7325,72.41,-0.2277,0.0325,0.2602,958.0106,0.137074,-417.963589,-417.956031,-417.955087,-417.995669,28.893,-1661.940016248,-1672.306464928,-1681.789380936,-1545.570354725 -gdb_79726,CN1C2C3OC3C2C1=O,2.74157,1.7901,1.43864,4.3566,68.63,-0.2412,0.0234,0.2646,937.0645,0.124277,-437.84686,-437.83938,-437.838436,-437.878972,28.124,-1600.962456682,-1610.48929832,-1619.379218323,-1491.35043958 -gdb_79727,OC1C2C(C3CN23)C1=O,2.94551,1.59561,1.27586,0.7387,67.63,-0.2373,-0.0465,0.1908,985.5938,0.123964,-437.809007,-437.801497,-437.800553,-437.841107,28.879,-1577.2093585051,-1586.7173748731,-1595.607294876,-1467.5898112951 -gdb_79728,OC1C2C3CC3C2C1=O,2.49623,1.7951,1.45854,1.8814,70.96,-0.2288,-0.0311,0.1977,949.4976,0.135544,-421.776345,-421.768656,-421.767712,-421.808516,29.764,-1705.3178308911,-1715.6027034011,-1725.085619409,-1589.365462853 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-gdb_79845,OC1C2C3OCC1C23O,2.6617,1.71803,1.45188,2.2107,66.95,-0.2167,0.0636,0.2803,946.3759,0.136253,-458.915175,-458.907586,-458.906642,-458.946794,30.118,-1655.7590525981,-1666.106048499,-1675.588964507,-1539.20427592 -gdb_79846,CC12CCC3C1C(O)C23,2.90281,1.67742,1.24672,1.3412,82.38,-0.2536,0.081,0.3346,1059.1618,0.183988,-387.058548,-387.050655,-387.049711,-387.090236,32.457,-2018.393366153,-2032.1050653121,-2043.95996534,-1875.6520113961 -gdb_79847,CC12CCN3C1C(O)C23,2.90098,1.73318,1.26763,1.1127,78.71,-0.23,0.0711,0.301,1030.6357,0.172077,-403.089062,-403.08124,-403.080296,-403.120721,31.82,-1888.9370044351,-1901.80407648,-1913.065980503,-1752.554825884 -gdb_79848,CC12COC3C1C(O)C23,2.97764,1.70538,1.26926,1.7473,74.64,-0.2333,0.0746,0.3079,1008.9565,0.159959,-422.978424,-422.970806,-422.969862,-423.009906,30.968,-1831.7816021881,-1843.888133325,-1854.557041343,-1702.025918677 -gdb_79849,CC12OCC3C1C(O)C23,2.99648,1.73015,1.2864,2.3808,75.13,-0.2338,0.0758,0.3096,1003.0896,0.159814,-422.984105,-422.976485,-422.97554,-423.015581,31.006,-1835.3464808171,-1847.4517569361,-1858.120037445,-1705.5870322521 -gdb_79850,CC1C2C3CCC2(C)C13,2.67283,1.63794,1.18613,0.0792,89.85,-0.2752,0.0986,0.3737,1146.7173,0.207248,-351.132523,-351.124255,-351.123311,-351.164641,33.855,-2201.146577277,-2216.4006935581,-2229.441585596,-2045.5601132901 -gdb_79851,CC1C2C3CCC2(O)C13,2.76549,1.65348,1.20756,1.3331,82.25,-0.2516,0.077,0.3286,1094.4255,0.183847,-387.060452,-387.052514,-387.05157,-387.092238,32.591,-2019.5881432891,-2033.2716045431,-2045.126504571,-1876.9082844141 -gdb_79852,CC1C2C3COC2(C)C13,2.86783,1.63576,1.21554,1.3881,82.38,-0.2306,0.1017,0.3323,1093.7369,0.183175,-387.057162,-387.049188,-387.048243,-387.08904,32.36,-2017.5236386791,-2031.1845096091,-2043.038782128,-1874.9015106321 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-gdb_79885,CN1C2C3COC3C12C,2.49436,1.71302,1.42196,1.3925,78.93,-0.2156,0.0585,0.2742,1029.1212,0.170483,-403.060767,-403.05245,-403.051506,-403.093089,32.516,-1871.18163728,-1883.7380923701,-1894.999996393,-1735.215497196 -gdb_79886,CN1C2C3OCC3C12C,2.49888,1.71726,1.40555,1.6677,78.83,-0.2162,0.0576,0.2738,1029.7223,0.170421,-403.060672,-403.05237,-403.051425,-403.092971,32.527,-1871.122023925,-1883.68789165,-1894.949168164,-1735.141451134 -gdb_79887,OC1C2C3CCC3C12O,2.45197,1.69064,1.40449,1.2588,74.59,-0.2291,0.0635,0.2926,1008.6999,0.158917,-422.955663,-422.947471,-422.946527,-422.987827,32.661,-1817.4988698391,-1829.2452108101,-1839.914118828,-1688.171147466 -gdb_79888,OC1C2C3COC3C12O,2.48406,1.75625,1.43748,2.4397,67.58,-0.2306,0.058,0.2886,959.9795,0.13516,-458.875395,-458.867552,-458.866608,-458.907269,30.824,-1630.7967445781,-1640.9843531931,-1650.467269201,-1514.401982695 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-gdb_79893,CC1C2C3COCC2C13,3.93045,1.32056,1.15461,1.4112,82.58,-0.2419,0.0962,0.3381,1132.6374,0.185155,-387.046438,-387.038966,-387.038022,-387.078001,30.428,-2010.7942321631,-2024.7701126111,-2036.625012639,-1867.974438781 -gdb_79894,CC1C2C3COCC2N13,3.99704,1.35792,1.18358,2.4417,79.33,-0.2264,0.0861,0.3124,1098.762,0.173115,-403.073027,-403.065466,-403.064522,-403.104907,29.905,-1878.8748976201,-1891.9057495141,-1903.167653537,-1742.6313985581 -gdb_79895,CC1C2C3OCCN2C13,3.88654,1.39802,1.20248,0.4328,79.25,-0.2117,0.0882,0.2999,1089.7977,0.173017,-403.076528,-403.069157,-403.068213,-403.107951,30.066,-1881.0718066291,-1894.2218852331,-1905.483789256,-1744.541535954 -gdb_79896,CC1C2C3OCOC2C13,4.03694,1.39441,1.21637,1.6773,74.44,-0.2462,0.0926,0.3388,1061.3799,0.161544,-422.975977,-422.968883,-422.967939,-423.007154,28.917,-1830.2460876651,-1842.681433518,-1853.3503415361,-1700.299013909 -gdb_79897,CN1C2C3CCOC2C13,3.8904,1.401,1.2055,0.6156,79.3,-0.211,0.0859,0.297,1084.8973,0.17298,-403.074205,-403.066801,-403.065857,-403.105696,30.062,-1879.614103222,-1892.7434740291,-1904.005378052,-1743.1265031591 -gdb_79898,CN1C2C3OCOC2C13,4.11518,1.4361,1.24687,1.345,71.4,-0.2208,0.0841,0.3049,1024.2063,0.149185,-438.998625,-438.991571,-438.990627,-439.029792,28.405,-1695.853740153,-1707.425006113,-1717.5009181261,-1572.277765274 -gdb_79899,OC1C2C3CCCC2C13,3.74759,1.3299,1.14811,1.7415,81.6,-0.2482,0.0744,0.3226,1123.664,0.185659,-387.055861,-387.048427,-387.047483,-387.087289,30.882,-2016.70724947,-2030.7069752601,-2042.561875288,-1873.802742373 -gdb_79900,OC1C2C3CCCN2C13,3.79637,1.38564,1.18799,1.1046,78.66,-0.2091,0.0759,0.2849,1083.3318,0.1736,-403.082642,-403.075357,-403.074413,-403.113893,30.224,-1884.9083966551,-1898.1124410331,-1909.374345056,-1748.270194432 -gdb_79901,OC1C2C3CCOC2C13,3.93606,1.36333,1.1834,1.9382,74.25,-0.2365,0.0664,0.3029,1063.6033,0.161652,-422.974834,-422.967669,-422.966725,-423.006046,29.419,-1829.5288448781,-1841.919637592,-1852.58854561,-1699.6037339371 -gdb_79902,OC1C2C3COCC2C13,3.9695,1.35354,1.17913,2.2932,74.98,-0.2432,0.0781,0.3214,1065.4504,0.161735,-422.973935,-422.966806,-422.965862,-423.005153,29.096,-1828.964714287,-1841.378097325,-1852.047005343,-1699.0433684 -gdb_79903,OC1C2C3OCCN2C13,3.92437,1.43583,1.22937,1.1143,71.49,-0.2143,0.0672,0.2815,1023.3482,0.14961,-439.002451,-438.995437,-438.994493,-439.033496,28.719,-1698.2545895871,-1709.850955907,-1719.92686792,-1574.6020586101 -gdb_79904,OC1C2C3OCOC2C13,4.0778,1.43076,1.24338,1.7404,66.86,-0.2468,0.0705,0.3173,995.601,0.138065,-458.901498,-458.894757,-458.893812,-458.932316,27.594,-1647.1766120051,-1658.055735538,-1667.538024037,-1530.1192006181 -gdb_79905,CC1=CC2C(O)C2C1=O,2.55197,1.51929,1.29689,3.3288,75.36,-0.2395,-0.0547,0.1848,1048.449,0.13549,-421.845115,-421.836863,-421.835918,-421.877944,31.247,-1748.4716248211,-1758.4032097641,-1767.885498263,-1632.9321577051 -gdb_79906,CC1C2C=C(C)C(=O)C12,2.48862,1.48575,1.28447,3.2386,82.31,-0.2334,-0.0453,0.1881,1101.2004,0.159093,-385.922663,-385.914027,-385.913083,-385.955839,32.619,-1933.4669256021,-1944.9352800861,-1955.604188104,-1805.0302660091 -gdb_79907,CC1C2C=C(C)C(=O)N12,2.59677,1.56615,1.32468,4.0463,78.58,-0.2424,-0.044,0.1984,1053.18,0.147391,-401.972446,-401.963994,-401.96305,-402.005431,31.607,-1816.1020348051,-1826.7966706921,-1836.872582705,-1693.9228949601 -gdb_79908,CC1C2N=C(N)C(=O)C12,2.5432,1.57159,1.34011,0.7528,75.13,-0.2267,-0.0546,0.1722,1026.7048,0.136903,-418.034816,-418.026635,-418.025691,-418.067223,31.537,-1706.635599791,-1716.611110364,-1726.094026372,-1590.471133711 -gdb_79909,CN1C2C=C(C)C(=O)C12,2.56723,1.53477,1.30125,2.8839,78.35,-0.2297,-0.0606,0.1691,1063.2826,0.147056,-401.948685,-401.940143,-401.939199,-401.981787,31.84,-1801.1917934561,-1811.829953533,-1821.905865546,-1679.086072164 -gdb_79910,NC1=NC2C(O)C2C1=O,2.63865,1.61173,1.34452,1.9407,68.44,-0.2382,-0.0607,0.1775,974.8926,0.113222,-453.958503,-453.950665,-453.949721,-453.990599,30.196,-1522.415272625,-1530.828285788,-1539.125209786,-1419.170589346 -gdb_79911,CC1=CC2C(O)C2C1O,2.44048,1.62493,1.36243,2.2999,76.01,-0.2318,0.0029,0.2348,1038.0977,0.159583,-423.019967,-423.011586,-423.010642,-423.052394,33.081,-1857.8502085751,-1869.4779503451,-1880.1468583631,-1728.6875210691 -gdb_79912,CC1C2C(O)C2C=C1C,2.33267,1.56798,1.31052,1.7354,83.68,-0.217,0.0142,0.2312,1105.2558,0.182549,-387.091863,-387.083035,-387.082091,-387.124637,34.892,-2039.298828488,-2052.4238067321,-2064.27870676,-1897.2389485051 -gdb_79913,CC1C2C=C(C)C(C)C12,2.27651,1.49869,1.26878,0.2658,91.23,-0.2135,0.027,0.2405,1173.1979,0.206017,-351.165884,-351.156659,-351.155715,-351.199048,36.329,-2222.080905026,-2236.7344951941,-2249.775387232,-2067.1508154531 -gdb_79914,CC1C2C=C(C)C(O)C12,2.36182,1.53792,1.30784,1.3823,84.2,-0.2198,0.0176,0.2374,1113.2297,0.182085,-387.090112,-387.080912,-387.079968,-387.123454,35.323,-2038.200060229,-2051.0916051251,-2062.946505153,-1896.4966053581 -gdb_79915,CN1C2C=C(C)C(O)C12,2.42002,1.59137,1.32836,2.6631,80.53,-0.2168,0.0052,0.222,1075.0659,0.170214,-403.120954,-403.111902,-403.110957,-403.154138,34.451,-1908.949521463,-1921.044757438,-1932.306033952,-1773.524294137 -gdb_79916,CC1=CC2C(O)C1C2=O,2.57288,1.49889,1.27164,3.364,75.01,-0.238,0.0068,0.2448,1061.2259,0.135037,-421.817604,-421.809474,-421.80853,-421.850025,31.262,-1731.2082247221,-1741.2163657631,-1750.6992817711,-1615.4127339341 -gdb_79917,CC1C2C=C(C)C1C2=O,2.00696,1.84333,1.25021,2.6803,81.9,-0.2331,0.008,0.2411,1092.9531,0.158731,-385.891174,-385.882786,-385.881842,-385.923827,32.463,-1913.707294701,-1925.3312714171,-1936.000179435,-1784.9424479011 -gdb_79918,CN1C2C=C(C)C1C2=O,2.66824,1.4814,1.27771,1.815,79.4,-0.2339,0.0075,0.2414,1083.5457,0.146557,-401.92071,-401.912291,-401.911347,-401.95353,31.928,-1783.637229181,-1794.352572865,-1804.428484878,-1661.354550351 -gdb_79919,NC1=[NH+]C2C(O)[C-]1C2=O,2.66256,1.5828,1.34409,6.6293,71.95,-0.1732,-0.0185,0.1547,977.2548,0.11175,-453.862009,-453.853962,-453.853018,-453.894191,31.211,-1461.864419179,-1470.1462829611,-1478.443206959,-1358.673701674 -gdb_79920,CC1=CC2C(O)C1C2O,2.97405,1.31653,1.21838,2.4628,77.5,-0.2225,0.0217,0.2443,1117.9391,0.15957,-422.99722,-422.989116,-422.988172,-423.02927,32.71,-1843.5762613521,-1855.3778231151,-1866.0467311331,-1714.1770029531 -gdb_79921,CC1C2C=C(C)C1C2C,2.23239,1.51555,1.18198,0.2862,91.72,-0.2111,0.0255,0.2365,1214.479,0.205653,-351.137211,-351.128094,-351.12715,-351.170265,36.114,-2204.088339469,-2218.8097006091,-2231.850592647,-2049.089223906 -gdb_79922,CC1C2C=C(C)C1C2O,2.24234,1.55101,1.20465,1.1434,84.46,-0.2147,0.0233,0.2381,1154.7284,0.182197,-387.066107,-387.057296,-387.056352,-387.098865,34.826,-2023.1367066841,-2036.2723525811,-2048.127252609,-1881.0667865571 -gdb_79923,CN1C2C=C(C)C1C2O,2.82469,1.35428,1.22089,1.9144,81.79,-0.1923,0.0222,0.2145,1143.515,0.16966,-403.085611,-403.076737,-403.075792,-403.118482,34.461,-1886.771470876,-1898.978403453,-1910.239679967,-1751.149833233 -gdb_79924,CC12OC(N)=NC1C2N,2.49966,1.61538,1.32159,2.6693,72.12,-0.2186,0.0481,0.2668,1042.7612,0.148855,-435.26893,-435.260304,-435.25936,-435.301579,33.319,-1704.597450559,-1715.181644862,-1725.257556875,-1581.591253852 -gdb_79925,CC12OC(N)=NC1C2O,2.52651,1.63617,1.31881,2.234,68.91,-0.2187,0.0466,0.2653,1024.1799,0.136003,-455.147468,-455.139038,-455.138094,-455.1799,32.523,-1640.649890896,-1650.468524219,-1659.951440227,-1524.245088869 -gdb_79926,CC1=CC2C(O)C2(C)C1,2.47532,1.41505,1.18746,1.6933,84.52,-0.2179,0.016,0.2339,1176.1277,0.181698,-387.097583,-387.088477,-387.087532,-387.130644,35.559,-2042.888179968,-2055.8387107101,-2067.692983229,-1901.0083950681 -gdb_79927,CC1=CC2C(O)C2(O)C1,2.52157,1.4164,1.19232,3.0089,77.24,-0.2216,0.0112,0.2328,1129.3528,0.158014,-423.019938,-423.011155,-423.010211,-423.052686,34.418,-1857.8320108141,-1869.207493966,-1879.8764019841,-1728.8707536971 -gdb_79928,CC1=NC2C(O)C2(C)O1,2.51325,1.59893,1.30398,0.8359,72.42,-0.2332,0.0193,0.2525,1061.3644,0.146036,-439.092177,-439.083137,-439.082193,-439.125768,33.171,-1754.558462121,-1764.8834952071,-1774.95940722,-1632.503569058 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-gdb_79937,OC1C2C=C3CCC3C12,2.88997,1.61416,1.49658,1.3188,80.59,-0.2184,0.0053,0.2238,977.5684,0.161128,-385.848796,-385.841479,-385.840535,-385.880101,30.202,-1887.114718299,-1899.4107571541,-1910.079665172,-1757.503989367 -gdb_79938,OC1C2C=C3COC3C12,2.9015,1.78861,1.60296,1.8364,72.91,-0.2289,-0.0093,0.2196,897.89,0.13789,-421.764391,-421.757597,-421.756653,-421.79526,27.933,-1697.8165883051,-1708.6630813701,-1718.145997378,-1581.0472035491 -gdb_79939,OC1C2N=C3NCC3C12,2.97572,1.70011,1.62203,1.3513,71.89,-0.2246,0.0079,0.2325,903.339,0.138653,-417.956934,-417.949921,-417.948977,-417.988055,28.363,-1657.763943853,-1668.472384938,-1677.955300946,-1540.792501199 -gdb_79940,OC1C2N=C3OCC3C12,3.01437,1.71451,1.63729,2.7043,67.65,-0.2419,-0.0019,0.24,882.9727,0.12594,-437.831235,-437.824342,-437.823398,-437.862323,27.48,-1591.157628557,-1601.052817978,-1609.942737981,-1480.903042239 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-gdb_79945,CN1C2C=CC(=O)C12C,2.06846,1.88513,1.49754,2.8278,77.8,-0.2298,-0.0651,0.1648,998.1093,0.146873,-401.947764,-401.939298,-401.938354,-401.980402,32.118,-1800.613857667,-1811.2997084281,-1821.375620441,-1678.2169721991 -gdb_79946,OC1C2C=CC(=O)C12O,2.16389,1.85992,1.5024,3.9588,67.57,-0.2486,-0.0623,0.1862,937.0308,0.111739,-457.762262,-457.754435,-457.753491,-457.794247,30.172,-1560.1473887951,-1568.5679320661,-1576.864856064,-1457.193242183 -gdb_79947,CC1C2C(N=CN12)C#C,3.65489,1.23046,1.1494,2.2759,78.58,-0.244,-0.0073,0.2366,1118.4584,0.135873,-380.813725,-380.80566,-380.804715,-380.846225,30.891,-1704.574860235,-1714.623789361,-1724.10607786,-1588.724776164 -gdb_79948,CC1C2C(N=CN12)C#N,3.65204,1.23642,1.15373,5.2325,73.18,-0.2622,-0.0271,0.2351,1091.1605,0.125546,-396.919814,-396.912112,-396.911167,-396.952126,28.829,-1622.542491192,-1631.930025832,-1640.819318326,-1512.9518093961 -gdb_79949,CC1C2C=CC(C#C)C12,2.56383,1.56225,1.26721,0.7145,85.33,-0.2291,0.0128,0.242,1071.2173,0.15915,-348.715412,-348.707076,-348.706132,-348.74796,32.87,-1940.0909106061,-1951.748145299,-1962.417053317,-1811.516199033 -gdb_79950,CC1C2C=CC(C#C)N12,2.64592,1.62804,1.31546,1.5472,81.96,-0.2208,0.0042,0.2249,1026.919,0.147167,-364.750428,-364.742286,-364.741341,-364.782675,32.064,-1813.4595944061,-1824.3493855921,-1834.424670096,-1691.0733765911 -gdb_79951,CC1C2C=CC(C#N)C12,2.5657,1.59187,1.28628,4.0835,80.01,-0.2485,-0.0049,0.2436,1038.9534,0.148985,-364.824702,-364.816751,-364.815807,-364.857052,30.715,-1860.0671978721,-1871.0768432771,-1881.15275529,-1737.7456134841 -gdb_79952,CC1C2C=CC(C#N)N12,2.6487,1.66052,1.33596,4.0333,76.66,-0.2393,-0.0142,0.2252,995.1807,0.136916,-380.858178,-380.850406,-380.849462,-380.890232,29.971,-1732.4695178121,-1742.7023070751,-1752.185223083,-1616.3395647271 -gdb_79953,CN1C2C=CC(C#N)C12,2.72173,1.59507,1.30551,3.8216,76.77,-0.2413,-0.0177,0.2235,1007.1064,0.136975,-380.85532,-380.847508,-380.846564,-380.887526,29.877,-1730.67609709,-1740.8837859931,-1750.366702001,-1614.641525373 -gdb_79954,OC1C2C=CC(C#C)C12,2.68056,1.59406,1.30548,1.6726,78.22,-0.2256,0.0018,0.2274,1013.8114,0.135351,-384.639079,-384.630896,-384.629952,-384.671749,31.679,-1755.85803326,-1765.833543833,-1775.316459841,-1640.4748158851 -gdb_79955,OC1C2C=CC(C#N)C12,2.71029,1.5995,1.31795,4.9622,72.96,-0.2449,-0.0176,0.2272,987.3554,0.12529,-400.746877,-400.739251,-400.738306,-400.77897,29.39,-1674.8980770981,-1684.3339299311,-1693.223222425,-1565.530160997 -gdb_79956,CC1(C)C=CC2C(O)C12,2.51651,1.58064,1.36793,1.5394,82.88,-0.2233,0.009,0.2323,1067.8015,0.182339,-387.086771,-387.078116,-387.077172,-387.119106,35.062,-2036.1035526601,-2049.3370899611,-2061.191989989,-1893.7681962261 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-gdb_80157,CC1C2NC(=N)C(=O)C12,2.45792,1.60938,1.36712,4.5145,74.93,-0.2347,-0.0582,0.1765,1015.1317,0.1375,-418.028716,-418.020799,-418.019855,-418.061075,30.455,-1702.807794891,-1712.94896784,-1722.431883848,-1586.613208379 -gdb_80158,CC1C2NC(=O)C(=O)C12,2.44978,1.60564,1.34645,5.98,69.96,-0.2359,-0.0644,0.1715,1006.455,0.12502,-437.9238,-437.915962,-437.915018,-437.95624,29.666,-1649.2429991421,-1658.545192558,-1667.435112561,-1539.836804992 -gdb_80159,CC1C2OC(=N)C(=O)C12,2.4643,1.64376,1.36389,4.8087,71.41,-0.2538,-0.0668,0.187,998.877,0.124476,-437.897994,-437.890219,-437.889275,-437.930416,29.371,-1633.049501888,-1642.391228371,-1651.281148374,-1523.632012576 -gdb_80160,CC1C2OC(=O)C(=O)C12,2.48241,1.64142,1.36181,5.3519,66.11,-0.2551,-0.0819,0.1733,982.7407,0.112264,-457.796606,-457.788938,-457.787994,-457.829016,28.508,-1581.6985578911,-1590.218875093,-1598.5157990911,-1479.0111026041 -gdb_80161,CN1C2CC(=O)C(=O)C12,2.4197,1.65505,1.3683,3.8858,69.72,-0.2356,-0.0916,0.144,990.5782,0.123614,-437.883159,-437.87517,-437.874226,-437.915907,29.667,-1623.740405873,-1632.9478454301,-1641.837765433,-1514.527484495 -gdb_80162,OC1C2CC(=O)C(=O)C12,2.42103,1.68525,1.39212,4.8282,65.54,-0.2303,-0.0794,0.151,962.4214,0.112249,-457.779769,-457.772134,-457.77119,-457.812112,28.962,-1571.1331888581,-1579.6742138571,-1587.971137855,-1468.403690468 -gdb_80163,OC1C2NC(=N)C(=O)C12,2.51245,1.68602,1.40927,5.3526,67.85,-0.2331,-0.0571,0.176,954.6897,0.113752,-453.948954,-453.941357,-453.940412,-453.980982,29.147,-1516.423189184,-1524.987432016,-1533.283728505,-1413.135835293 -gdb_80164,OC1C2NC(=O)C(=O)C12,2.55591,1.61981,1.3295,5.7114,63.24,-0.2428,-0.0712,0.1716,964.6361,0.101082,-473.843476,-473.835914,-473.83497,-473.875694,28.521,-1462.5057333771,-1470.20338628,-1477.907314273,-1366.075170329 -gdb_80165,OC1C2OC(=N)C(=O)C12,2.51892,1.7302,1.41072,5.6385,64.13,-0.2555,-0.0665,0.189,935.9582,0.100744,-473.818025,-473.810577,-473.809633,-473.850098,28.042,-1446.535001818,-1454.304190747,-1462.0081187401,-1350.013449965 -gdb_80166,OC1C2OC(=O)C(=O)C12,2.5232,1.74622,1.4252,5.8531,58.81,-0.257,-0.0813,0.1757,914.1796,0.088637,-493.716976,-493.709694,-493.70875,-493.74894,27.1,-1395.3967833721,-1402.381586051,-1409.492518039,-1305.544397171 -gdb_80167,CC1C2C(C)C(=O)CN12,2.2216,1.65234,1.39133,1.9479,77.79,-0.2218,-0.0211,0.2007,1057.4576,0.170792,-403.15406,-403.145382,-403.144437,-403.187057,33.271,-1929.7238344171,-1942.0537587581,-1953.315035272,-1794.1812629081 -gdb_80168,CC1C2C(CC1=O)N2C,2.39213,1.53093,1.27903,1.4812,78.37,-0.2326,-0.0221,0.2104,1099.0346,0.170518,-403.151944,-403.143133,-403.142189,-403.185476,33.291,-1928.3960253731,-1940.6424910171,-1951.90439504,-1793.1891711791 -gdb_80169,CC1C2C(O)C(=O)CN12,2.29589,1.69522,1.4523,0.8464,70.79,-0.2334,-0.0374,0.196,994.5036,0.147218,-439.076509,-439.068147,-439.067203,-439.109337,31.814,-1744.7266511091,-1755.477135297,-1765.5530473101,-1622.192968679 -gdb_80170,CC1C2C(O)C2CC1=O,2.23713,1.73127,1.4182,3.5166,74.41,-0.2334,-0.0053,0.2282,1019.8484,0.159152,-423.045141,-423.036727,-423.035783,-423.077837,32.666,-1873.6471201411,-1885.254154114,-1895.923062132,-1744.653232556 -gdb_80171,CC1C2C(O)C2NC1=O,2.35468,1.68185,1.38547,3.4084,70.93,-0.2418,0.0227,0.2645,1008.4282,0.148274,-439.110767,-439.102367,-439.101423,-439.143573,32.167,-1766.2238544311,-1776.950493277,-1787.0264052901,-1643.676366803 -gdb_80172,CC1C2C(O)C2OC1=N,2.3143,1.75823,1.43251,3.0534,71.93,-0.2479,0.0278,0.2757,995.1344,0.147901,-439.083634,-439.075283,-439.074339,-439.116424,31.79,-1749.1976527341,-1759.955039521,-1770.0309515341,-1626.640124962 -gdb_80173,CC1C2C(O)C2OC1=O,2.3328,1.77331,1.44525,3.8693,67.05,-0.2662,0.0123,0.2785,972.7286,0.135911,-458.986945,-458.978855,-458.977911,-459.019427,30.711,-1700.7953735281,-1710.82798742,-1720.3109034281,-1584.782137117 -gdb_80174,CC1C2CC(=O)C(C)C12,2.16327,1.62725,1.36773,2.7151,81.33,-0.2367,-0.0133,0.2234,1088.3812,0.182626,-387.11915,-387.110336,-387.109392,-387.152265,34.096,-2056.421666571,-2069.5554299411,-2081.410329969,-1914.5757671571 -gdb_80175,CC1C2CC(=O)C(C)N12,2.1931,1.69849,1.40537,1.8546,77.97,-0.2201,-0.0205,0.1997,1049.3949,0.170625,-403.155009,-403.14634,-403.145396,-403.187936,33.394,-1930.3193404581,-1942.6549123801,-1953.916816403,-1794.732843319 -gdb_80176,CC1C2CC(=O)C(O)C12,2.22641,1.67282,1.43052,2.5726,74.21,-0.2481,-0.0291,0.219,1024.5065,0.159221,-423.043794,-423.035338,-423.034394,-423.076675,32.529,-1872.8018655181,-1884.3825441131,-1895.0514521311,-1743.9240670981 -gdb_80177,CC1C2CC(=O)N(C)C12,2.37382,1.5735,1.31405,3.5705,79.3,-0.225,0.0334,0.2584,1085.2507,0.171755,-403.186592,-403.177804,-403.17686,-403.21998,32.992,-1950.1379572051,-1962.398855556,-1973.660759579,-1814.8407417151 -gdb_80178,CC1C2NC(=O)C(C)C12,2.26825,1.62008,1.36181,3.5185,78.22,-0.2344,0.0286,0.263,1067.6703,0.172195,-403.187904,-403.179298,-403.178354,-403.22082,33.254,-1950.961249013,-1963.3363540021,-1974.598258025,-1815.367849275 -gdb_80179,CC1C2NC(=O)C(O)C12,2.34521,1.67585,1.42713,3.2887,71.07,-0.2416,0.0132,0.2548,1000.7685,0.149074,-439.11243,-439.104281,-439.103337,-439.144945,31.512,-1767.2674018981,-1778.1515455031,-1788.227457516,-1644.537309151 -gdb_80180,CC1C2NC(=O)N(C)C12,2.40545,1.61517,1.3617,3.7419,75.4,-0.2185,0.0617,0.2802,1049.1363,0.160223,-419.242645,-419.233765,-419.232821,-419.276304,32.732,-1836.707547838,-1848.021535108,-1858.690443126,-1707.957761254 -gdb_80181,CC1C2OC(=N)C(C)C12,2.25027,1.66098,1.38649,2.8047,79.13,-0.2461,0.0269,0.273,1060.5563,0.171781,-403.160283,-403.151756,-403.150811,-403.193128,32.968,-1933.628822924,-1946.053501124,-1957.314777638,-1797.990870047 -gdb_80182,CC1C2OC(=N)C(O)C12,2.32935,1.7081,1.44135,2.2455,71.99,-0.2567,0.0125,0.2693,997.9572,0.148452,-439.085004,-439.076839,-439.075895,-439.117612,31.413,-1750.0573400641,-1760.931443525,-1771.007355538,-1627.385605654 -gdb_80183,CC1C2OC(=O)C(C)C12,2.28252,1.65631,1.38204,4.0472,74.19,-0.2661,0.0107,0.2768,1043.7405,0.159568,-423.062908,-423.054506,-423.053561,-423.095729,32.024,-1884.796072544,-1896.410636625,-1907.078917134,-1755.880623584 -gdb_80184,CC1C2OC(=O)C(N)C12,2.29064,1.67565,1.39849,5.0892,70.69,-0.2446,0.005,0.2496,1016.5527,0.148578,-439.101212,-439.092853,-439.091909,-439.13408,31.698,-1760.228005936,-1770.980372651,-1781.056284664,-1637.719423866 -gdb_80185,CC1C2OC(=O)C(O)C12,2.35394,1.71088,1.44227,3.0366,67.16,-0.2674,-0.0042,0.2632,979.8071,0.136196,-458.985441,-458.977398,-458.976453,-459.018002,30.503,-1699.8515999921,-1709.9137068071,-1719.3959953061,-1583.8879367921 -gdb_80186,CC1C2OC(=O)N(C)C12,2.45098,1.63237,1.36349,4.6803,71.68,-0.2352,0.0564,0.2916,1031.4447,0.14793,-439.119123,-439.110574,-439.109629,-439.152524,31.225,-1771.4673196351,-1782.10045964,-1792.175744144,-1649.293199862 -gdb_80187,CN1C2C(O)C2CC1=O,2.46403,1.60395,1.32081,3.3323,71.99,-0.2339,0.025,0.2588,1034.8823,0.147894,-439.108063,-439.099485,-439.098541,-439.141305,31.856,-1764.5270700951,-1775.142012339,-1785.217924352,-1642.253176391 -gdb_80188,CN1C2C(O)C2NC1=O,2.53043,1.66174,1.36232,3.5492,68.36,-0.2231,0.057,0.28,995.8938,0.136807,-455.163694,-455.155358,-455.154414,-455.196627,31.211,-1650.8318519301,-1660.709471099,-1670.192387107,-1534.741431912 -gdb_80189,CN1C2C(O)C2OC1=O,2.48467,1.75019,1.44212,4.1074,64.31,-0.2387,0.0494,0.2881,955.3016,0.124397,-475.040174,-475.031996,-475.031052,-475.073098,29.844,-1585.592878745,-1594.681091592,-1603.571011595,-1476.234375279 -gdb_80190,CN1C2CC(=O)C(O)C12,2.30578,1.72041,1.4394,1.9924,71.11,-0.2351,-0.0355,0.1996,991.49,0.147233,-439.075117,-439.066807,-439.065863,-439.107803,31.693,-1743.853158581,-1754.636273237,-1764.71218525,-1621.230369873 -gdb_80191,NC1C2C(O)C2OC1=O,2.35304,1.80318,1.46356,4.9805,63.53,-0.2412,0.0075,0.2486,943.6153,0.125155,-475.026647,-475.018737,-475.017793,-475.058967,30.199,-1577.1045645021,-1586.360949761,-1595.250869764,-1467.3670456 -gdb_80192,OC1C2CC(=O)C(O)C12,2.30181,1.75887,1.49526,3.9401,67.33,-0.247,-0.0189,0.2282,958.9181,0.135776,-458.96741,-458.959394,-458.95845,-458.999654,31.124,-1688.536985213,-1698.616034771,-1708.0989507791,-1572.37440166 -gdb_80193,OC1C2NC(=O)C(O)C12,2.35812,1.79463,1.46208,5.4983,63.94,-0.2358,0.0174,0.2532,940.5338,0.125422,-475.032748,-475.024941,-475.023997,-475.064872,30.32,-1580.9329969111,-1590.254015597,-1599.1439356,-1471.072486245 -gdb_80194,OC1C2OC(=N)C(O)C12,2.41584,1.85109,1.50679,2.2639,64.69,-0.2498,0.007,0.2568,922.165,0.125615,-475.009985,-475.002594,-475.00165,-475.041679,29.252,-1566.649009544,-1576.231071974,-1585.120991977,-1456.518670008 -gdb_80195,OC1C2OC(=O)C(O)C12,2.3826,1.84041,1.48816,4.6889,59.79,-0.2594,-0.002,0.2574,914.8908,0.112855,-494.907861,-494.900297,-494.899352,-494.939877,28.985,-1514.8362189231,-1523.421169552,-1531.717466041,-1411.6455014181 -gdb_80196,CC1C2CC(=O)C12C#C,2.15066,1.5775,1.19862,3.3639,81.94,-0.2397,-0.0168,0.2229,1107.5374,0.133705,-384.652551,-384.643845,-384.642901,-384.685767,32.934,-1764.3118345081,-1773.9591578741,-1783.442073882,-1649.2712370471 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-gdb_80369,CC1C2N1CC2(O)C#N,2.359,1.69659,1.1968,1.5483,72.26,-0.25,0.004,0.254,1051.004,0.135045,-417.962552,-417.954002,-417.953058,-417.995395,32.306,-1661.2892894151,-1671.0332491671,-1680.516165175,-1545.398417259 -gdb_80370,CC1C2NC(C)(C#N)C12,2.30947,1.70508,1.1966,4.8477,79.46,-0.2338,0.0231,0.2568,1092.117,0.158922,-382.040101,-382.031309,-382.030365,-382.073086,33.736,-1846.285217705,-1857.6550532761,-1868.323961294,-1717.368513727 -gdb_80371,CC1C2OC(C)(C#C)C12,2.31497,1.73097,1.19997,1.6405,81.25,-0.2361,0.025,0.2611,1094.3262,0.156433,-385.815831,-385.806792,-385.805848,-385.848924,34.95,-1866.4288841141,-1877.644352471,-1888.313260489,-1737.940141274 -gdb_80372,CC1C2OC(C)(C#N)C12,2.33165,1.75436,1.21539,4.2911,75.91,-0.2583,0.0053,0.2637,1065.5311,0.14606,-401.922481,-401.913758,-401.912814,-401.955462,32.943,-1784.7485476201,-1795.273128568,-1805.349040581,-1662.566897739 -gdb_80373,CN1C2CC(C)(C#N)C12,2.31548,1.70793,1.20943,3.6088,79.73,-0.2461,0.0277,0.2738,1082.5664,0.15877,-382.038745,-382.029988,-382.029044,-382.07169,33.372,-1845.434315501,-1856.8261138871,-1867.495021905,-1716.492511163 -gdb_80374,CN1C2CC(N)(C#N)C12,2.34508,1.71141,1.21551,2.5549,76.39,-0.2471,0.0227,0.2697,1058.0996,0.147843,-398.081958,-398.073307,-398.072363,-398.114835,32.933,-1723.946690574,-1734.515824661,-1744.591736674,-1601.3395895911 -gdb_80375,CN1C2CC(O)(C#C)C12,2.36453,1.6859,1.20454,1.932,78.04,-0.2305,0.0262,0.2567,1067.2103,0.145043,-401.853047,-401.844121,-401.843177,-401.886072,34.391,-1741.178087714,-1751.575284335,-1761.651196348,-1619.024048229 -gdb_80376,CN1C2CC(O)(C#N)C12,2.37059,1.71033,1.21956,3.0379,72.73,-0.2496,0.0063,0.2559,1038.9364,0.134753,-417.959513,-417.95096,-417.950016,-417.992354,32.311,-1659.3822895641,-1669.1243667891,-1678.607282797,-1543.49016239 -gdb_80377,NC1(CC2C(O)C12)C#N,3.32872,1.30844,1.14741,5.1936,72.15,-0.248,0.0288,0.2769,1080.4061,0.136592,-417.975257,-417.96695,-417.966006,-418.00768,32.276,-1669.26179126,-1679.158235699,-1688.641151707,-1553.107365324 -gdb_80378,OC1C2CC(O)(C#C)C12,2.32309,1.76755,1.22895,1.0665,73.68,-0.2531,0.0254,0.2785,1029.6932,0.133547,-421.747322,-421.738573,-421.737629,-421.780154,33.877,-1687.1056371841,-1696.725350154,-1706.2082661621,-1571.568052595 -gdb_80379,OC1C2CC(O)(C#N)C12,2.38229,1.73401,1.23193,4.6321,68.82,-0.2692,0.0207,0.2899,1012.9099,0.123252,-437.851761,-437.843433,-437.842489,-437.884349,31.754,-1604.0378782911,-1613.032592297,-1621.9225123,-1494.724555473 -gdb_80380,CC1(C)CC2C(O)C12O,2.15999,1.59247,1.35746,1.2277,78.21,-0.2404,0.0693,0.3097,1094.0484,0.180187,-424.194697,-424.185035,-424.18409,-424.228,37.687,-1967.1522362311,-1979.7532444601,-1991.6075169791,-1825.1682848371 -gdb_80381,CC1(C)OC2C(O)C12O,2.20721,1.66478,1.36782,1.2423,70.67,-0.2281,0.0648,0.2929,1046.8679,0.156227,-460.115736,-460.106457,-460.105513,-460.148772,35.967,-1781.2702652331,-1792.3338764121,-1803.00278443,-1652.2337070361 -gdb_80382,CC1(O)CC2C(O)C12O,2.22528,1.61133,1.39577,2.1831,71.42,-0.2233,0.0656,0.289,1039.9723,0.156883,-460.126818,-460.117565,-460.116621,-460.159785,36.185,-1788.2243199711,-1799.304246384,-1809.973154402,-1659.144463653 -gdb_80383,CC12C(O)C1CC2(C)C,2.10304,1.58592,1.34559,1.3721,85.51,-0.2394,0.0764,0.3157,1138.8509,0.203984,-388.269724,-388.259894,-388.258949,-388.303119,38.719,-2150.565586823,-2164.838906537,-2177.879171066,-1995.524428157 -gdb_80384,CC12C(O)C1CC2(C)O,2.13856,1.61662,1.36724,1.5101,78.68,-0.2352,0.0723,0.3076,1088.9369,0.18014,-424.199207,-424.189536,-424.188592,-424.232513,37.717,-1969.9823018211,-1982.577662469,-1994.432562497,-1828.000232954 -gdb_80385,CC12C(O)C1OC2(C)C,2.14961,1.66007,1.35894,1.9019,77.87,-0.2286,0.0713,0.2999,1090.7166,0.180024,-424.193336,-424.183864,-424.18292,-424.226512,36.997,-1966.298196482,-1979.0184314211,-1990.8733314491,-1824.234551445 -gdb_80386,CC1C2CC(C)(C)C12C,2.08895,1.52169,1.29999,0.1936,92.82,-0.2391,0.0819,0.321,1204.1869,0.227574,-352.341321,-352.331213,-352.330269,-352.375016,39.955,-2331.826581545,-2347.7031867541,-2361.930070802,-2163.8587374791 -gdb_80387,CC1C2CC(C)(C)C12O,2.14717,1.52888,1.31185,1.2377,85.47,-0.2397,0.0735,0.3132,1158.9764,0.203752,-388.266869,-388.256915,-388.255971,-388.30047,38.968,-2148.774048628,-2162.9695572261,-2176.010449264,-1993.8621568161 -gdb_80388,CC1C2CC(C)(O)C12C,2.12155,1.57877,1.3412,1.3771,86,-0.242,0.0724,0.3145,1146.6151,0.203637,-388.27412,-388.264168,-388.263223,-388.307749,38.94,-2153.324116387,-2167.5208800031,-2180.561144532,-1998.4297948271 -gdb_80389,CC1C2CC(C)(O)C12O,2.17915,1.58539,1.35407,0.8455,78.58,-0.2455,0.0729,0.3184,1101.4186,0.180005,-424.199371,-424.189654,-424.18871,-424.232796,37.831,-1970.0852132971,-1982.6517085311,-1994.5066085591,-1828.1778180011 -gdb_80390,CC1C2OC(C)(C)C12C,2.13802,1.59357,1.31619,1.6241,85.67,-0.226,0.083,0.309,1155.199,0.203327,-388.266266,-388.256363,-388.255418,-388.299832,38.59,-2148.395660701,-2162.6231722581,-2175.663436787,-1993.461806074 -gdb_80391,CC1C2OC(C)(C)C12O,2.19604,1.60121,1.32648,2.0728,78.46,-0.2252,0.0701,0.2953,1110.3939,0.1795,-424.189617,-424.179885,-424.178941,-424.223082,37.57,-1963.9644905111,-1976.52157311,-1988.376473138,-1822.082195575 -gdb_80392,CC1N2CC(C)(C)C12C,2.13979,1.5558,1.30118,1.6585,89.02,-0.2176,0.0764,0.294,1178.4798,0.215811,-368.381197,-368.371112,-368.370168,-368.415053,39.239,-2208.244959085,-2223.246816748,-2236.880704791,-2046.755517935 -gdb_80393,CC1N2CC(C)(O)C12C,2.15463,1.63171,1.32578,2.1142,82.12,-0.2251,0.0612,0.2863,1123.3776,0.19192,-404.313686,-404.303789,-404.302845,-404.347337,38.215,-2029.5479661371,-2042.8900624951,-2055.337958528,-1881.044823742 -gdb_80394,CN1C2CC(C)(C)C12C,2.12722,1.56305,1.34482,0.9155,89.61,-0.2221,0.0802,0.3023,1163.7213,0.215547,-368.376545,-368.366558,-368.365614,-368.410112,39.202,-2205.325787217,-2220.3891407621,-2234.023028805,-2043.654995966 -gdb_80395,CN1C2CC(C)(O)C12C,2.16513,1.61802,1.38485,2.1604,82.76,-0.2218,0.0688,0.2907,1107.998,0.191688,-404.308651,-404.298819,-404.297875,-404.342185,38.154,-2026.388458322,-2039.771342765,-2052.219238798,-1877.811897374 -gdb_80396,CC1(C)CC2C(O)C2C1,2.82245,1.30419,1.18937,1.3119,84.24,-0.2473,0.0682,0.3155,1187.6255,0.20606,-388.293292,-388.284204,-388.28326,-388.326474,36.513,-2165.3547189351,-2180.0936503271,-2193.134542365,-2010.1799008521 -gdb_80397,CC1(C)CC2C(O)C2O1,2.86666,1.43387,1.28043,1.918,77.12,-0.2339,0.0675,0.3014,1097.7272,0.181959,-424.220794,-424.212065,-424.211121,-424.253643,34.852,-1983.5283386041,-1996.7148127301,-2008.569712758,-1841.2594981241 -gdb_80398,CC1(C)OC2C(O)C2O1,2.98655,1.49936,1.32671,2.1847,70.37,-0.2297,0.0666,0.2963,1040.7858,0.157376,-460.14291,-460.134312,-460.133368,-460.175677,33.621,-1798.322194799,-1809.8131396071,-1820.4820476251,-1669.116836681 -gdb_80399,CC1(O)CC2C(O)C2C1,2.91505,1.30613,1.19952,0.4651,77.33,-0.2477,0.0635,0.3112,1141.9075,0.182256,-424.222538,-424.213636,-424.212692,-424.255569,35.483,-1984.6227143001,-1997.7006293691,-2009.555529397,-1842.468080458 -gdb_80400,CC1C2CC(C)(C)CC12,2.77769,1.26108,1.15102,0.1162,91.58,-0.2548,0.0735,0.3282,1257.0359,0.229604,-352.367458,-352.358047,-352.357102,-352.400917,37.833,-2348.227784278,-2364.5417632601,-2378.768019799,-2180.111848088 -gdb_80401,CC1C2CC(C)(C)CN12,2.83405,1.30146,1.18054,1.4848,88.09,-0.2148,0.0727,0.2875,1216.9048,0.21778,-368.40524,-368.395932,-368.394987,-368.438693,37.018,-2223.3321579721,-2238.8215901281,-2252.454850662,-2061.5898306951 -gdb_80402,CC1C2CC(C)(C)OC12,2.84631,1.35784,1.22028,1.2802,84.88,-0.2304,0.0767,0.3071,1177.6267,0.205047,-388.29529,-388.285973,-388.285029,-388.328716,36.645,-2166.6084819171,-2181.2037137481,-2194.244605786,-2011.5867760301 -gdb_80403,CC1C2CC(C)(O)CC12,2.69686,1.36554,1.22517,1.454,84.62,-0.253,0.069,0.3219,1172.3623,0.20596,-388.296994,-388.287797,-388.286853,-388.33038,36.706,-2167.677757253,-2182.3482901641,-2195.389182202,-2012.6309510061 -gdb_80404,CC1C2CC(C)(O)CN12,2.75598,1.40194,1.2507,1.3259,81.03,-0.2131,0.0658,0.2789,1136.092,0.194219,-404.334211,-404.325186,-404.324242,-404.367348,35.86,-2042.427588362,-2056.3168725681,-2068.764768601,-1893.6019063411 -gdb_80405,CC1C2OC(C)(C)OC12,2.95677,1.43404,1.27482,0.8601,78.01,-0.2403,0.0829,0.3232,1112.4436,0.180431,-424.222252,-424.212978,-424.212033,-424.255944,35.397,-1984.4432467261,-1997.2877284471,-2009.142000966,-1842.703396333 -gdb_80406,CN1C2CC(C)(O)CC12,2.78731,1.37874,1.25314,2.1738,81.27,-0.2151,0.0675,0.2826,1135.435,0.194086,-404.330522,-404.321467,-404.320523,-404.363822,35.827,-2040.112707661,-2053.983166597,-2066.43106263,-1891.3893096071 -gdb_80407,CC12CC(C1)C(O)C2=O,2.50053,1.74299,1.28562,2.2265,75.03,-0.2334,-0.0151,0.2183,1034.9653,0.159507,-423.037858,-423.029585,-423.028641,-423.070354,32.291,-1869.0769720941,-1880.7724848361,-1891.441392854,-1739.9575827091 -gdb_80408,CC12CC(O1)C(O)C2=O,2.4963,1.78087,1.33755,3.2775,67.88,-0.2257,-0.0307,0.195,989.6964,0.135129,-458.954185,-458.946105,-458.945161,-458.986634,31.025,-1680.2381786881,-1690.27706767,-1699.759983678,-1564.20423448 -gdb_80409,CC1C2CC(C)(C2)C1=O,2.46193,1.69686,1.25939,2.7889,82.27,-0.228,-0.0032,0.2249,1092.9971,0.182897,-387.114639,-387.106042,-387.105098,-387.147358,33.69,-2053.5909734721,-2066.8609062951,-2078.715806323,-1911.4965804941 -gdb_80410,CC1C2CC(C)(O2)C1=O,2.48855,1.74739,1.30964,2.591,75.1,-0.227,-0.0161,0.2109,1042.7657,0.158398,-423.034435,-423.025948,-423.025004,-423.067185,32.525,-1866.929008787,-1878.4902346031,-1889.1591426211,-1737.9690066881 -gdb_80411,CC1C2CC(O)(C2)C1=O,2.4843,1.74689,1.28368,2.5796,75.09,-0.2441,-0.0162,0.2279,1036.777,0.159821,-423.043569,-423.035538,-423.034594,-423.075679,31.993,-1872.6606759931,-1884.508045913,-1895.1769539311,-1743.299068134 -gdb_80412,CC1N2CC(C)(C2)C1=O,2.50531,1.73131,1.27449,1.7535,78.58,-0.2144,-0.0107,0.2037,1065.3756,0.171247,-403.140935,-403.132442,-403.131498,-403.173621,32.879,-1921.4877787921,-1933.9337922981,-1945.195696321,-1785.7500519841 -gdb_80413,CC1N2CC(O)(C2)C1=O,2.52985,1.78277,1.30022,1.1307,71.66,-0.2284,-0.0241,0.2043,1008.947,0.14818,-439.069888,-439.061991,-439.061047,-439.101918,31.133,-1740.57191402,-1751.614189893,-1761.690101906,-1617.537479408 -gdb_80414,CN1C2CC(C)(C2)C1=O,2.58982,1.72292,1.2539,3.452,79.86,-0.227,0.0303,0.2573,1071.0649,0.171444,-403.168631,-403.159939,-403.158995,-403.201883,32.852,-1938.867268056,-1951.1884072711,-1962.450311294,-1803.484711342 -gdb_80415,CN1C2CC(O)(C2)C1=O,2.60748,1.76965,1.27216,3.5303,72.65,-0.2394,0.0233,0.2627,1018.1034,0.148371,-439.097746,-439.089585,-439.088641,-439.130605,31.173,-1758.053059742,-1768.929673239,-1779.005585252,-1635.538830091 -gdb_80416,OC1C2CC(O)(C2)C1=O,2.51608,1.79172,1.30951,1.3825,67.95,-0.245,-0.0272,0.2178,980.5941,0.13625,-458.965414,-458.957625,-458.956681,-458.997359,30.778,-1687.2844772491,-1697.50597135,-1706.988887358,-1570.934268505 -gdb_80417,CC12CC(C1)C(O)C2O,2.44576,1.73023,1.28036,1.8889,77.32,-0.2569,0.0617,0.3186,1059.9201,0.183481,-424.220198,-424.211724,-424.21078,-424.252596,34.188,-1983.1543432401,-1996.5008321611,-2008.355732189,-1840.6024962011 -gdb_80418,CC12CC(O1)C(O)C2O,2.63375,1.7474,1.31648,2.4865,70.12,-0.2475,0.0722,0.3197,1009.4524,0.159617,-460.1456,-460.137546,-460.136602,-460.177635,32.394,-1800.0101940091,-1811.842503713,-1822.511411731,-1670.345499303 -gdb_80419,CC1C(C)C2(O)CN1C2,2.38583,1.73539,1.25439,0.7536,80.74,-0.223,0.0672,0.2903,1091.864,0.19492,-404.31898,-404.310219,-404.309274,-404.351524,35.241,-2032.8699987831,-2046.9249453651,-2059.372213889,-1883.672203925 -gdb_80420,CC1C(O)C2(O)CN1C2,2.48955,1.7606,1.28739,2.5769,73.88,-0.2194,0.0567,0.276,1036.7875,0.171624,-440.247489,-440.239069,-440.238124,-440.279748,33.8,-1851.675520015,-1864.166714169,-1875.4279906831,-1715.413823192 -gdb_80421,CC1C(O)C2CC1(C)C2,2.363,1.6999,1.24777,1.2968,84.77,-0.2544,0.0695,0.3239,1116.1716,0.206453,-388.290094,-388.281172,-388.280228,-388.322776,36.032,-2163.3479451531,-2178.1910430391,-2191.231935077,-2007.85937257 -gdb_80422,CC1C(O)C2CC1(C)O2,2.45493,1.70854,1.26499,0.9505,77.29,-0.2346,0.0669,0.3015,1074.9869,0.182096,-424.213589,-424.204706,-424.203762,-424.246399,34.923,-1979.0071362591,-1992.096973999,-2003.951874027,-1836.713822928 -gdb_80423,CC1C(O)C2CC1(O)C2,2.38144,1.74239,1.26881,0.6868,77.44,-0.2562,0.0701,0.3263,1062.3594,0.183011,-424.218,-424.209402,-424.208458,-424.250368,34.805,-1981.7750784581,-1995.043756263,-2006.898656291,-1839.204406149 -gdb_80424,CC1C2CC(C)(C2)C1C,2.33643,1.6517,1.21711,0.0936,91.73,-0.2803,0.0811,0.3614,1175.3943,0.230152,-352.362231,-352.353134,-352.352189,-352.394983,37.186,-2344.9477947351,-2361.4588115431,-2375.685068082,-2176.3882096821 -gdb_80425,CC1C2CC(C)(C2)C1O,2.44389,1.67498,1.25019,1.2021,85,-0.2561,0.0699,0.3261,1119.6212,0.206434,-388.291104,-388.282145,-388.281201,-388.323813,36.07,-2163.9817292431,-2178.8016092961,-2191.842501334,-2008.510099403 -gdb_80426,CC1C2CC(C)(O2)C1C,2.40588,1.71475,1.26273,1.5529,84.46,-0.2391,0.083,0.3221,1119.5034,0.205953,-388.288878,-388.279988,-388.279044,-388.321543,35.866,-2162.5848942091,-2177.4480723831,-2190.488964421,-2007.0856539731 -gdb_80427,CC1C2CC(C)(O2)C1O,2.538,1.72312,1.29035,1.7688,77.5,-0.2419,0.0801,0.3221,1066.6233,0.182555,-424.21891,-424.210298,-424.209354,-424.251467,34.4,-1982.3461116481,-1995.6060043271,-2007.4609043551,-1839.8940385401 -gdb_80428,CC1C2CC(O)(C2)C1C,2.35613,1.69108,1.23726,1.2421,84.37,-0.2533,0.0763,0.3295,1121.2719,0.206423,-388.290528,-388.281628,-388.280684,-388.323168,36.13,-2163.620284059,-2178.4771871431,-2191.518079181,-2008.1053560981 -gdb_80429,CC1C2CC(O)(C2)C1O,2.4577,1.71631,1.27009,2.2038,77.42,-0.2469,0.0607,0.3076,1065.6996,0.183274,-424.219375,-424.21085,-424.209906,-424.251682,34.609,-1982.6379033331,-1995.9523892951,-2007.807289323,-1840.0289529751 -gdb_80430,OC1C2CC(O)(C2)C1O,2.50933,1.74688,1.30004,2.0086,69.85,-0.2467,0.0576,0.3043,1007.3635,0.160121,-460.148398,-460.140344,-460.1394,-460.180368,32.812,-1801.7659641911,-1813.598273895,-1824.267181913,-1672.0604814 -gdb_80431,CC1(CC2C(O)C12)C=O,3.09964,1.30945,1.12244,2.4292,75.69,-0.2475,-0.0199,0.2276,1126.9373,0.157546,-423.000882,-422.992007,-422.991063,-423.034195,33.726,-1845.8741993101,-1857.1919516341,-1867.860859652,-1717.2674847781 -gdb_80432,CC1(OC2C(O)C12)C=O,3.48828,1.26262,1.12489,2.0238,68.39,-0.241,-0.0369,0.2041,1095.3832,0.13319,-458.919619,-458.911022,-458.910077,-458.952932,32.234,-1658.5477025941,-1668.262169423,-1677.744457922,-1543.055926162 -gdb_80433,CC1C2CC(C)(C=O)C12,2.20645,1.65967,1.20178,2.6928,82.73,-0.2367,-0.0181,0.2185,1129.69,0.181,-387.075621,-387.06642,-387.065476,-387.109198,35.096,-2029.1068273101,-2041.9977446971,-2053.852644725,-1887.5508370541 -gdb_80434,CC1C2CC(C)(C=O)N12,2.25202,1.72039,1.24931,1.7156,79.06,-0.2356,-0.0266,0.209,1085.0907,0.169015,-403.114647,-403.105559,-403.104615,-403.148045,34.433,-1904.9918222001,-1917.0644678511,-1928.326371874,-1769.7008818001 -gdb_80435,CC1C2CC(O)(C=O)C12,2.21272,1.71524,1.20616,3.2179,75.54,-0.2419,-0.0294,0.2125,1082.9671,0.157182,-422.998864,-422.989924,-422.98898,-423.03212,34.061,-1844.6078861481,-1855.884850387,-1866.5537584051,-1715.9654036031 -gdb_80436,CC1C2N1CC2(C)C=O,2.25758,1.67855,1.2051,1.8756,79.25,-0.2301,-0.0272,0.203,1105.744,0.169323,-403.112416,-403.10331,-403.102366,-403.145971,34.266,-1903.591849621,-1915.6532001101,-1926.915104133,-1768.399428134 -gdb_80437,CC1C2N1CC2(O)C=O,2.26764,1.7334,1.20696,1.6468,71.85,-0.2352,-0.0398,0.1955,1060.1781,0.145579,-439.035205,-439.026415,-439.025471,-439.068396,33.15,-1718.8080193731,-1729.289929709,-1739.365841722,-1596.50212271 -gdb_80438,CC1C2OC(C)(C=O)C12,2.28154,1.75518,1.237,3.6862,75.82,-0.2438,-0.0257,0.2181,1073.838,0.156454,-422.992953,-422.983956,-422.983012,-423.026339,33.759,-1840.8986804491,-1852.139876675,-1862.808784693,-1712.337774074 -gdb_80439,CN1C2CC(C)(C=O)C12,2.26534,1.68147,1.22818,2.0713,79.5,-0.2363,-0.024,0.2122,1094.5732,0.168948,-403.108094,-403.098979,-403.098035,-403.141658,34.302,-1900.879755723,-1912.935458631,-1924.197362654,-1765.692981817 -gdb_80440,CN1C2CC(O)(C=O)C12,2.26027,1.75133,1.23134,2.4118,72.53,-0.2347,-0.0352,0.1995,1048.4168,0.145057,-439.030732,-439.021845,-439.0209,-439.064079,33.312,-1716.001171616,-1726.422213579,-1736.497498083,-1593.793166357 -gdb_80441,OC1C2CC(O)(C=O)C12,2.76275,1.4547,1.15153,3.6658,68.77,-0.2465,-0.0326,0.2139,1071.5151,0.134458,-458.931478,-458.923192,-458.922248,-458.964136,31.999,-1665.9893318251,-1675.898953953,-1685.3818699611,-1550.086536998 -gdb_80442,CC1=C(C)C2C(O)C2C1,2.26785,1.52352,1.24544,1.8073,84.89,-0.2136,0.0217,0.2353,1145.0517,0.181895,-387.098548,-387.089368,-387.088424,-387.131943,35.322,-2043.4937261531,-2056.3978212291,-2068.252721257,-1901.8235292591 -gdb_80443,CC1C2CC(C)=C(C)C12,2.22044,1.46955,1.21591,0.1149,92.39,-0.2072,0.0332,0.2404,1208.2697,0.205281,-351.174289,-351.164683,-351.163739,-351.208133,36.764,-2227.355118171,-2241.7696274101,-2254.810519448,-2072.851734718 -gdb_80444,CC12N=C(N)OC1C2N,2.5458,1.58517,1.30466,2.5333,72.23,-0.2208,0.0478,0.2686,1049.9608,0.148602,-435.267689,-435.258946,-435.258002,-435.300654,33.469,-1703.81871189,-1714.32948764,-1724.405399653,-1581.010808027 -gdb_80445,CC12N=C(N)OC1C2O,2.57932,1.58357,1.32133,2.2263,68.93,-0.2197,0.0457,0.2654,1028.9326,0.136009,-455.146126,-455.13772,-455.136775,-455.178515,32.557,-1639.807773818,-1649.641467357,-1659.123755856,-1523.375988904 -gdb_80446,CC1=CC2(C)C(O)C2C1,2.42685,1.41717,1.19603,1.7873,84.77,-0.2174,0.0154,0.2328,1177.8799,0.181723,-387.097505,-387.088371,-387.087427,-387.130611,35.592,-2042.8392342661,-2055.7721947561,-2067.627094784,-1900.9876872711 -gdb_80447,CC1=CC2(O)C(O)C2C1,2.47177,1.41828,1.20103,3.0051,77.24,-0.2265,0.0071,0.2336,1130.8907,0.158014,-423.020529,-423.011686,-423.010742,-423.053373,34.482,-1858.2028686331,-1869.540701245,-1880.209609263,-1729.3018523801 -gdb_80448,CC1=NC2(C)C(O)C2O1,2.55775,1.55806,1.29851,0.8692,72.39,-0.2333,0.0171,0.2504,1067.3948,0.146186,-439.090506,-439.081575,-439.080631,-439.123779,33.135,-1753.509894582,-1763.903326149,-1773.979238162,-1631.255453657 -gdb_80449,CC1C2CC(C)=CC12C,2.32967,1.39754,1.16578,0.2461,92.32,-0.2134,0.0283,0.2417,1238.1882,0.205159,-351.17291,-351.163393,-351.162449,-351.206401,36.986,-2226.48978326,-2240.9601408001,-2254.001032838,-2071.7648891301 -gdb_80450,CC1C2CC(C)=CC12O,2.37407,1.40047,1.17127,1.3699,84.52,-0.2178,0.0244,0.2422,1190.9445,0.181286,-387.095442,-387.086116,-387.085171,-387.12883,35.991,-2041.5446831991,-2054.3571619611,-2066.21143448,-1899.8700937421 -gdb_80451,CC1C2OC(C)=NC12C,2.43382,1.54083,1.25127,0.9858,79.83,-0.2312,0.0254,0.2566,1129.2853,0.169801,-403.168611,-403.159401,-403.158457,-403.202184,34.411,-1938.8547178761,-1950.850807429,-1962.112711452,-1803.673591551 -gdb_80452,CC1C2OC(N)=NC12C,2.45454,1.57071,1.27284,1.35,76.36,-0.214,0.055,0.269,1089.7601,0.159488,-419.223888,-419.215064,-419.21412,-419.256844,33.905,-1824.937361525,-1836.286489299,-1846.955397317,-1695.746436114 -gdb_80453,CC1C2CC(C)C(=O)C12,2.22822,1.51883,1.32989,2.9733,81.94,-0.2326,-0.0111,0.2215,1117.6445,0.182741,-387.118965,-387.110036,-387.109092,-387.1525,34.068,-2056.3055774061,-2069.3671772411,-2081.222077269,-1914.723231772 -gdb_80454,CC1C2CC(C)C(=O)N12,2.4311,1.55745,1.32069,3.6444,78.21,-0.2404,-0.0014,0.239,1084.8305,0.171048,-403.169202,-403.16046,-403.159516,-403.20262,33.084,-1939.2255756951,-1951.5153394601,-1962.777243483,-1803.9471854751 -gdb_80455,CC1C2CC(O)C(=O)C12,2.23791,1.60235,1.41884,2.5574,74.81,-0.2411,-0.0251,0.216,1039.28,0.15978,-423.044179,-423.035807,-423.034863,-423.077261,32.309,-1873.0434564831,-1884.676845834,-1895.345753852,-1744.2917873721 -gdb_80456,CC1C2CC(O)C(=O)N12,2.50393,1.59687,1.34891,3.0834,71.08,-0.25,-0.0155,0.2345,1024.355,0.148055,-439.094076,-439.085865,-439.08492,-439.126989,31.337,-1755.7501017121,-1766.5953397591,-1776.6706242631,-1633.269757547 -gdb_80457,CC1C2CN(C)C(=O)C12,2.45326,1.51949,1.31,3.6828,79.7,-0.2332,0.0307,0.2639,1095.247,0.172159,-403.187981,-403.179231,-403.178287,-403.221235,32.781,-1951.009567206,-1963.2943108991,-1974.556214922,-1815.62826551 -gdb_80458,CC1C2CN(C)C(=O)N12,2.50526,1.60388,1.3591,4.6094,75.97,-0.2387,0.0361,0.2748,1049.0008,0.160166,-419.230294,-419.221614,-419.220669,-419.263579,31.953,-1828.9571841791,-1840.3966732491,-1851.064953758,-1699.972709229 -gdb_80459,CC1C2N1CC(C)C2=O,2.55164,1.4691,1.22495,2.4328,79.1,-0.2347,-0.0238,0.2109,1123.7614,0.171029,-403.154419,-403.145679,-403.144735,-403.187729,33.195,-1929.9491101481,-1942.240128931,-1953.502032954,-1794.602948956 -gdb_80460,CC1C2N1CC(O)C2=O,2.64567,1.46908,1.24122,2.6895,72.28,-0.2441,-0.0394,0.2046,1071.1277,0.147587,-439.07664,-439.068302,-439.067358,-439.109549,31.73,-1744.808854788,-1755.5743991921,-1765.650311205,-1622.3260005871 -gdb_80461,CC1C2OC(C)C(=O)C12,2.292,1.57525,1.35874,2.0172,75.75,-0.2424,-0.0225,0.2198,1067.4689,0.15824,-423.038146,-423.02943,-423.028486,-423.07149,32.719,-1869.2576946861,-1880.675220941,-1891.344128959,-1740.670432933 -gdb_80462,CC1CC2C(N2C)C1=O,2.55676,1.48335,1.22361,2.8513,79.52,-0.2272,-0.0222,0.205,1118.0056,0.170971,-403.15083,-403.142067,-403.141123,-403.18422,33.124,-1927.696980347,-1939.9735664231,-1951.235470446,-1792.401019875 -gdb_80463,CC1CC2C(O)C2C1=O,2.21761,1.63746,1.42058,4.2632,74.73,-0.2331,-0.0088,0.2243,1038.3478,0.159523,-423.043718,-423.03528,-423.034336,-423.076667,32.523,-1872.7541748341,-1884.3461485911,-1895.015056609,-1743.919047026 -gdb_80464,CC1NC2C(O)C2C1=O,2.32911,1.64759,1.39023,4.2032,71.66,-0.2316,-0.0192,0.2124,1018.0851,0.147984,-439.083522,-439.07536,-439.074416,-439.116309,31.66,-1749.1273717261,-1760.003357714,-1770.079269727,-1626.567961427 -gdb_80465,CC1OC2C(O)C2C1=O,2.32958,1.68768,1.41416,2.6233,68.27,-0.2489,-0.0264,0.2225,993.3505,0.135033,-458.962253,-458.954123,-458.953179,-458.994957,31.023,-1685.3009213001,-1695.308434832,-1704.79135084,-1569.4269918871 -gdb_80466,CN1C2CC(O)C(=O)C12,2.31205,1.65993,1.43529,1.8814,71.83,-0.2333,-0.036,0.1973,1002.287,0.147775,-439.073642,-439.065366,-439.064422,-439.106577,31.506,-1742.9275828061,-1753.732032768,-1763.807944781,-1620.461043839 -gdb_80467,CN1C2CN(C)C(=O)C12,2.52605,1.57193,1.32995,3.6817,76.34,-0.2334,0.017,0.2504,1056.6395,0.16017,-419.217525,-419.2089,-419.207955,-419.250674,31.947,-1820.944521758,-1832.4185238231,-1843.086804332,-1691.874705584 -gdb_80468,CN1CC2C(O)C2C1=O,2.52701,1.56252,1.33527,3.4882,72.27,-0.2412,0.0165,0.2577,1037.0298,0.148621,-439.110012,-439.101675,-439.100731,-439.142813,31.397,-1765.750085136,-1776.516257049,-1786.592169062,-1643.199459963 -gdb_80469,OC1C2CC(O)C(=O)C12,2.20377,1.71102,1.52764,2.4101,68.29,-0.2428,-0.0327,0.2101,965.9895,0.136889,-458.970739,-458.963058,-458.962113,-459.002786,30.313,-1690.6259626741,-1700.9152277471,-1710.397516246,-1574.3397598481 -gdb_80470,CC1C2C(C)C(O)CN12,2.08078,1.61036,1.48148,1.4838,80.99,-0.2119,0.0617,0.2736,1081.9474,0.194973,-404.327603,-404.318537,-404.317592,-404.360687,35.478,-2038.2810088901,-2052.1445652271,-2064.591833751,-1889.4220688921 -gdb_80471,CC1C2C(CC1O)N2C,2.55095,1.38159,1.17584,0.7721,81.28,-0.2218,0.0656,0.2875,1173.5084,0.194544,-404.325364,-404.316148,-404.315204,-404.35906,35.533,-2036.876016239,-2050.6454462261,-2063.093342259,-1888.4011117491 -gdb_80472,CC1C2C(O)C(C)CN12,2.43708,1.4874,1.29577,2.1147,81.26,-0.2156,0.0556,0.2712,1126.1288,0.194952,-404.326597,-404.317591,-404.316647,-404.359884,35.347,-2037.6497348361,-2051.550941713,-2063.998837746,-1888.9181791651 -gdb_80473,CC1C2C(O)C(O)CN12,2.15246,1.66205,1.5223,1.2402,73.37,-0.2268,0.0508,0.2776,1018.945,0.172048,-440.256314,-440.247835,-440.24689,-440.28887,33.526,-1857.21328694,-1869.667458063,-1880.9287345771,-1721.13796029 -gdb_80474,CC1C2C(O)C2CC1O,2.05153,1.67864,1.56174,3.0307,77.15,-0.2185,0.0533,0.2717,1038.3991,0.183996,-424.222315,-424.213895,-424.212951,-424.254759,33.96,-1984.4827797931,-1997.8631542,-2009.718054228,-1841.959798168 -gdb_80475,CC1C2CC(C)C(C)C12,2.06735,1.50988,1.31398,0.2161,91.11,-0.2545,0.0696,0.324,1194.2274,0.230378,-352.359314,-352.349858,-352.348913,-352.393239,37.48,-2343.117350982,-2359.4030920591,-2373.629348598,-2175.2938339861 -gdb_80476,CC1C2CC(C)C(O)C12,2.38737,1.46324,1.26521,1.4131,84.7,-0.2528,0.0614,0.3143,1159.3834,0.206789,-388.289724,-388.280619,-388.279675,-388.323032,36.158,-2163.115766823,-2177.8440305621,-2190.8849226,-2008.0200148741 -gdb_80477,CC1C2CC(O)C(C)C12,2.0129,1.59071,1.45484,1.5196,84.66,-0.2523,0.0648,0.3171,1114.9814,0.206758,-388.290712,-388.281502,-388.280557,-388.32395,36.297,-2163.735745715,-2178.3981210091,-2191.438385538,-2008.5960681361 -gdb_80478,CC1C2CC(O)C(C)N12,2.0335,1.66936,1.50148,2.355,81.28,-0.213,0.0639,0.2769,1073.1384,0.195013,-404.329105,-404.320119,-404.319175,-404.361976,35.476,-2039.2235274081,-2053.137284465,-2065.585180498,-1890.2309279931 -gdb_80479,CC1C2CC(O)C(O)C12,2.07942,1.61609,1.48379,2.9324,77.16,-0.2441,0.0486,0.2926,1060.6444,0.183101,-424.21813,-424.208971,-424.208026,-424.251938,35.05,-1981.856654628,-1994.7732998841,-2006.6275724031,-1840.1895952791 -gdb_80480,CC1C2OC(C)C(C)C12,2.24535,1.52038,1.324,1.3162,84.77,-0.2327,0.0757,0.3084,1147.0784,0.206078,-388.285348,-388.276179,-388.275235,-388.318747,36.015,-2160.369787439,-2175.057890602,-2188.09878264,-2005.331138809 -gdb_80481,CC1C2OC(C)C(O)C12,2.37309,1.5612,1.36559,1.8653,78.11,-0.2337,0.0611,0.2948,1084.9806,0.182244,-424.213538,-424.204566,-424.203622,-424.246736,34.808,-1978.9751333001,-1992.009122739,-2003.864022767,-1836.925293461 -gdb_80482,CC1CC2C(C1O)N2C,2.57303,1.38364,1.18304,2.2533,81.78,-0.218,0.0623,0.2804,1174.8922,0.194234,-404.325296,-404.31595,-404.315006,-404.359195,35.654,-2036.833345627,-2050.5211994441,-2062.969095477,-1888.4858254641 -gdb_80483,CC1CC2C(O)C2C1C,2.03071,1.64493,1.44722,1.3959,83.99,-0.2469,0.0662,0.3131,1104.8834,0.206821,-388.288209,-388.279082,-388.278138,-388.321367,36.162,-2162.165090688,-2176.8795492291,-2189.920441267,-2006.9752123891 -gdb_80484,CC1CC2C(O)C2C1O,2.39238,1.54963,1.32125,3.1013,76.82,-0.2442,0.0571,0.3013,1087.2614,0.183757,-424.21983,-424.211199,-424.210255,-424.252882,34.341,-1982.9234199281,-1996.1713899361,-2008.0262899641,-1840.7819637751 -gdb_80485,CC1OC2C(O)C2C1C,2.27188,1.6178,1.39774,1.9165,77.04,-0.2323,0.0714,0.3037,1069.8824,0.182842,-424.212274,-424.203628,-424.202684,-424.245273,34.246,-1978.181961924,-1991.420519297,-2003.275419325,-1836.0072477941 -gdb_80486,CC1OC2C(O)C2C1O,2.39699,1.67485,1.45139,2.0373,69.8,-0.2443,0.0678,0.3121,1003.2832,0.159895,-460.1447,-460.136618,-460.135674,-460.177058,32.233,-1799.4454359091,-1811.260175361,-1821.929083379,-1669.9834266101 -gdb_80487,CN1C2CC(O)C(O)C12,2.1548,1.69061,1.50008,2.6187,74.2,-0.2171,0.0415,0.2586,1019.8116,0.171866,-440.251382,-440.242757,-440.241812,-440.284311,33.536,-1854.118412552,-1866.480967361,-1877.742243875,-1718.277146759 -gdb_80488,OC1C2CC(O)C(O)C12,2.11468,1.8277,1.61789,2.0913,69.22,-0.2407,0.0608,0.3015,960.7441,0.161838,-460.154531,-460.146929,-460.145985,-460.186186,31.32,-1805.6144768881,-1817.73042066,-1828.399328678,-1675.7113287621 -gdb_80489,CC1C2CC(C)C12C#C,2.0832,1.43612,1.21483,0.8594,90.99,-0.226,0.0398,0.2657,1193.9921,0.181038,-349.901529,-349.892084,-349.89114,-349.935081,36.583,-2056.538383245,-2069.2768159451,-2081.131715973,-1915.2227289361 -gdb_80490,CC1C2CC(C)C12C#N,2.07844,1.44879,1.22069,4.4532,84.9,-0.2633,0.0195,0.2828,1167.3425,0.171028,-366.010061,-366.001015,-366.000071,-366.04344,34.289,-1976.0390186891,-1988.1386472271,-1999.40055125,-1840.99217929 -gdb_80491,CC1C2CC(O)C12C#C,2.166,1.43788,1.23407,1.9875,83.68,-0.2341,0.034,0.2681,1141.7231,0.157571,-385.828733,-385.819551,-385.818607,-385.862106,35.317,-1874.525005232,-1885.6507398021,-1896.31964782,-1746.211964912 -gdb_80492,CC1C2CC(O)C12C#N,2.20456,1.44097,1.24467,3.2065,78.02,-0.2676,0.0136,0.2812,1112.0411,0.147599,-401.938286,-401.929558,-401.928613,-401.971381,32.919,-1794.6663273651,-1805.1877707681,-1815.263055272,-1672.5562135101 -gdb_80493,CC1C2CN(C)C12C#N,2.14193,1.50411,1.25719,4.6987,81.94,-0.2238,0.0078,0.2316,1125.0777,0.158737,-382.038468,-382.029427,-382.028482,-382.071932,33.577,-1845.2604955081,-1856.4740813381,-1867.142361847,-1716.644368341 -gdb_80494,CC1C2NC(C)C12C#N,2.14027,1.46264,1.21665,3.7601,81.8,-0.2355,0.0171,0.2526,1143.5982,0.159487,-382.047178,-382.038272,-382.037328,-382.080422,33.687,-1850.726098898,-1862.0243984431,-1872.693306461,-1721.971919751 -gdb_80495,CC1C2OC(C)C12C#C,2.20893,1.44848,1.20926,0.8526,83.68,-0.2306,0.0327,0.2634,1151.6309,0.156856,-385.821546,-385.812392,-385.811448,-385.854872,35.016,-1870.0150980491,-1881.158402871,-1891.827310889,-1741.672564806 -gdb_80496,CC1C2OC(C)C12C#N,2.20352,1.46058,1.21477,3.1923,77.9,-0.2604,0.0108,0.2712,1125.2577,0.146807,-401.928455,-401.919709,-401.918765,-401.961583,32.736,-1788.4972863861,-1799.0074346271,-1809.08334664,-1666.407880328 -gdb_80497,CC1CC2C(O)C12C#C,2.21521,1.4423,1.24707,1.8275,83.66,-0.2313,0.0348,0.2661,1132.8188,0.157495,-385.828263,-385.819139,-385.818194,-385.86146,35.248,-1874.230076002,-1885.3922060941,-1896.060486603,-1745.8065940981 -gdb_80498,CC1CC2C(O)C12C#N,2.211,1.45494,1.25469,4.9247,77.72,-0.2674,0.0143,0.2817,1105.8794,0.147433,-401.935954,-401.927233,-401.926288,-401.968956,32.976,-1793.202976377,-1803.7288123431,-1813.804096847,-1671.034504185 -gdb_80499,CC1CC2N(C)C12C#C,2.14552,1.4751,1.24801,1.5098,87.53,-0.2368,0.0316,0.2684,1154.5285,0.16891,-365.932101,-365.922784,-365.921839,-365.965572,35.725,-1927.118417049,-1939.047990648,-1950.309267162,-1792.1293084781 -gdb_80500,CC1CC2N(C)C12C#N,2.13861,1.48712,1.25351,4.9341,81.53,-0.2571,0.0105,0.2676,1129.1099,0.158781,-382.039225,-382.030279,-382.029335,-382.072536,33.552,-1845.735519821,-1857.0087190061,-1867.677627024,-1717.0233837771 -gdb_80501,CC1N2CC(C)C12C#C,2.14267,1.46387,1.2127,1.8607,87.24,-0.2257,0.0191,0.2448,1169.5285,0.169223,-365.937576,-365.928212,-365.927267,-365.97116,35.773,-1930.554028824,-1942.4541095,-1953.715386014,-1795.63582877 -gdb_80502,CC1N2CC(C)C12C#N,2.13635,1.4765,1.21831,4.8329,81.18,-0.2519,-0.0017,0.2502,1143.6379,0.159088,-382.043665,-382.034692,-382.033748,-382.077052,33.573,-1848.521659781,-1859.7779162231,-1870.446824241,-1719.857214421 -gdb_80503,CC1N2CC(N)C12C#N,2.18137,1.48166,1.23408,5.7058,77.89,-0.2444,-0.0009,0.2435,1113.3826,0.14822,-398.088276,-398.079463,-398.078519,-398.121456,33.208,-1727.911292436,-1738.378770065,-1748.454682078,-1605.4943266801 -gdb_80504,CC1N2CC(O)C12C#C,2.28846,1.45111,1.23767,1.6962,80.35,-0.2334,0.0123,0.2457,1113.5097,0.145796,-401.865449,-401.85644,-401.855496,-401.898634,34.402,-1748.960454332,-1759.3055677061,-1769.381479719,-1626.906816287 -gdb_80505,CC1N2CC(O)C12C#N,2.28473,1.4628,1.24258,3.6776,74.43,-0.2608,-0.0081,0.2527,1087.6852,0.135625,-417.971077,-417.962462,-417.961518,-418.004065,32.204,-1666.63880364,-1676.3419753071,-1685.824891315,-1550.838920289 -gdb_80506,CC1NC2C(N)C12C#N,2.22693,1.46523,1.23304,4.628,78.28,-0.2306,0.017,0.2477,1109.1485,0.148748,-398.091618,-398.082921,-398.081976,-398.124593,33.113,-1730.008427514,-1740.548696187,-1750.623980691,-1607.462822413 -gdb_80507,CC1NC2C(O)C12C#N,2.29985,1.46724,1.23769,4.5244,74.21,-0.2518,0.0106,0.2624,1083.1597,0.136401,-417.974281,-417.965973,-417.965029,-418.006947,31.76,-1668.6493424761,-1678.5451594061,-1688.028075414,-1552.647401227 -gdb_80508,CC1OC2C(N)C12C#N,2.28903,1.4622,1.23268,3.8329,74.47,-0.2397,0.0106,0.2504,1091.238,0.135862,-417.972065,-417.963427,-417.962483,-418.005069,32.328,-1667.258782532,-1676.947521492,-1686.4304375,-1551.468939325 -gdb_80509,CC1OC2C(O)C12C#C,2.35853,1.452,1.23305,1.0533,76.05,-0.236,0.0257,0.2617,1092.4062,0.133635,-421.747096,-421.738449,-421.737505,-421.779927,33.327,-1686.9638201501,-1696.6475390381,-1706.130455046,-1571.425608052 -gdb_80510,CC1OC2C(O)C12C#N,2.35271,1.46365,1.23887,3.2399,70.44,-0.2629,0.0034,0.2664,1066.2808,0.123449,-437.853029,-437.844764,-437.84382,-437.885685,31.125,-1604.8335597031,-1613.8678067761,-1622.757726779,-1495.562907497 -gdb_80511,CN1C2CC(N)C12C#N,2.18602,1.48734,1.25772,4.1073,78.14,-0.2416,0.008,0.2496,1102.1481,0.148063,-398.084706,-398.075919,-398.074975,-398.117848,33.102,-1725.671085306,-1736.154878169,-1746.230790182,-1603.230274208 -gdb_80512,CN1C2CC(O)C12C#C,2.27339,1.46688,1.27144,0.9983,80.49,-0.2348,0.0253,0.2601,1100.7529,0.145501,-401.859911,-401.850892,-401.849947,-401.893163,34.371,-1745.48530949,-1755.824147774,-1765.899432278,-1623.473714548 -gdb_80513,CN1C2CC(O)C12C#N,2.26767,1.47805,1.27647,3.7687,74.65,-0.2542,0.0046,0.2589,1075.399,0.135304,-417.96658,-417.957933,-417.956989,-417.999663,32.214,-1663.8168956671,-1673.4999870461,-1682.982903054,-1548.076625671 -gdb_80514,CN1CC2C(N)C12C#N,2.19797,1.507,1.26157,4.4503,78.58,-0.2156,0.0052,0.2209,1095.9868,0.147771,-398.082242,-398.073318,-398.072374,-398.115537,33.258,-1724.12490313,-1734.52272726,-1744.598639273,-1601.780100909 -gdb_80515,CN1CC2C(O)C12C#C,2.28713,1.49733,1.28531,2.0607,80.71,-0.207,0.0244,0.2315,1089.6406,0.14542,-401.856857,-401.847828,-401.846884,-401.889999,34.386,-1743.568897004,-1753.901460198,-1763.977372211,-1621.488276072 -gdb_80516,CN1CC2C(O)C12C#N,2.27925,1.5114,1.29326,5.252,74.76,-0.2269,0.003,0.2299,1063.5418,0.135263,-417.963176,-417.954522,-417.953578,-417.996153,32.207,-1661.680855031,-1671.359553847,-1680.842469855,-1545.874069081 -gdb_80517,NC1C2CC(O)C12C#N,2.27697,1.44363,1.27053,4.3613,74.83,-0.235,0.0167,0.2517,1077.5692,0.136881,-417.98227,-417.973709,-417.972765,-418.015155,32.412,-1673.6625118771,-1683.39956903,-1692.882485038,-1557.797995099 -gdb_80518,OC1C2CC(O)C12C#C,2.3672,1.43031,1.28158,3.1951,76.3,-0.2397,0.0298,0.2694,1075.832,0.134647,-421.758627,-421.750108,-421.749164,-421.791262,33.326,-1694.199626429,-1703.9636664691,-1713.446582477,-1578.538422567 -gdb_80519,OC1C2CC(O)C12C#N,2.35766,1.43623,1.27822,4.0763,70.57,-0.2695,0.0092,0.2788,1053.3217,0.124702,-437.8652,-437.857112,-437.856168,-437.897661,30.972,-1612.4709717421,-1621.616287908,-1630.506207911,-1503.077955281 -gdb_80520,CC1C2CC(C)C12C=O,2.06949,1.45463,1.21697,3.1827,84.94,-0.2407,-0.016,0.2247,1179.1999,0.181296,-387.083702,-387.074349,-387.073405,-387.117513,35.169,-2034.1777275391,-2046.9732635581,-2058.828163586,-1892.768574389 -gdb_80521,CC1C2CC(O)C12C=O,2.15457,1.46511,1.25025,2.2776,77.89,-0.2459,-0.0212,0.2247,1121.948,0.158025,-423.012242,-423.00323,-423.002285,-423.045754,33.742,-1853.0027015501,-1864.234485141,-1874.90276565,-1724.520861309 -gdb_80522,CC1C2CN(C)C12C=O,2.15891,1.49764,1.26413,3.6418,82.11,-0.2084,-0.0181,0.1903,1133.5246,0.169214,-403.112438,-403.103152,-403.102208,-403.14622,34.366,-1903.605654819,-1915.5540536881,-1926.815957711,-1768.5556778751 -gdb_80523,CC1C2OC(C)C12C=O,2.18151,1.47206,1.21467,2.52,77.84,-0.2472,-0.0253,0.2219,1136.2957,0.157105,-423.002615,-422.993531,-422.992587,-423.036212,33.652,-1846.9616724071,-1858.1482753501,-1868.817183368,-1718.533170431 -gdb_80524,CC1CC2C(O)C12C=O,2.26113,1.41811,1.23188,2.9971,77.4,-0.2449,-0.0274,0.2175,1129.1383,0.15761,-423.008319,-422.999242,-422.998298,-423.041785,33.928,-1850.540983743,-1861.731979249,-1872.400887267,-1722.0302780881 -gdb_80525,CC1CC2N(C)C12C=O,2.10704,1.50382,1.24511,3.1313,81.32,-0.2414,-0.0253,0.2161,1141.8115,0.169281,-403.115305,-403.106081,-403.105137,-403.149,34.372,-1905.404723122,-1917.3920275491,-1928.653931572,-1770.300152895 -gdb_80526,CC1N2CC(C)C12C=O,2.13373,1.47668,1.21662,3.0464,80.89,-0.2387,-0.0308,0.2079,1154.8177,0.169606,-403.118277,-403.109031,-403.108087,-403.152047,34.396,-1907.26967987,-1919.2431790991,-1930.505083122,-1772.212172818 -gdb_80527,CC1N2CC(O)C12C=O,2.23198,1.48426,1.25078,1.7936,73.95,-0.2457,-0.0357,0.21,1096.903,0.146217,-439.046337,-439.037443,-439.036499,-439.079753,32.985,-1725.793449561,-1736.210098961,-1746.286010974,-1603.628742423 -gdb_80528,CC1OC2C(O)C12C=O,2.39348,1.43368,1.21935,2.6191,70.1,-0.2477,-0.0356,0.2121,1088.2558,0.133591,-458.925972,-458.917297,-458.916353,-458.959177,32.137,-1662.5342672711,-1672.1997883981,-1681.6827044061,-1546.974719867 -gdb_80529,CN1C2CC(O)C12C=O,2.20286,1.511,1.274,1.9529,74.26,-0.2406,-0.0308,0.2097,1086.4686,0.145877,-439.042968,-439.034038,-439.033094,-439.076451,33.038,-1723.67937174,-1734.073430816,-1744.149342829,-1601.556707705 -gdb_80530,CN1CC2C(O)C12C=O,2.29119,1.48565,1.26834,3.2393,74.35,-0.2179,-0.0315,0.1864,1086.4133,0.14568,-439.038685,-439.029725,-439.028781,-439.072037,33.09,-1720.991750693,-1731.366984499,-1741.442896512,-1598.786882979 -gdb_80531,OC1C2CC(O)C12C=O,2.29819,1.47332,1.30371,1.3777,70.1,-0.2486,-0.029,0.2196,1053.0229,0.13516,-458.939547,-458.931223,-458.930279,-458.972418,31.615,-1671.0527019461,-1680.9384787321,-1690.42139474,-1555.283566536 -gdb_80532,CC1C2CC(C)C1C2=O,2.34064,1.56177,1.25187,3.0158,82.23,-0.2287,0.0007,0.2294,1117.8953,0.18353,-387.100096,-387.091619,-387.090675,-387.132665,33.414,-2044.4651100851,-2057.8103439881,-2069.665244016,-1902.276590757 -gdb_80533,CC1C2CC(O)C1C2=O,2.50046,1.56003,1.28643,2.8778,75.29,-0.2353,-0.0044,0.2309,1055.6818,0.159825,-423.027659,-423.01944,-423.018495,-423.059989,32.22,-1862.6770078031,-1874.406406031,-1885.07468654,-1733.453451924 -gdb_80534,CC1C2CN(C)C1C2=O,2.13745,1.80742,1.29875,2.2158,79.36,-0.2028,-0.009,0.1938,1073.9814,0.171317,-403.13233,-403.12385,-403.122906,-403.165119,32.66,-1916.0880638471,-1928.5422349701,-1939.804138993,-1780.414970466 -gdb_80535,CC1C2OC(C)C1C2=O,2.47642,1.59668,1.27564,2.8084,75.64,-0.2262,-0.0167,0.2095,1068.2989,0.158973,-423.016362,-423.008063,-423.007119,-423.048836,32.152,-1855.5880386301,-1867.267236138,-1877.936144156,-1726.454844047 -gdb_80536,CC1CC2C(O)C1C2=O,2.53981,1.51361,1.29684,3.6216,74.86,-0.2321,-0.0018,0.2303,1070.207,0.159575,-423.029336,-423.021105,-423.02016,-423.061734,32.213,-1863.7293403961,-1875.451208516,-1886.119489025,-1734.5484551291 -gdb_80537,CC1CC2N(C)C1C2=O,2.1946,1.75692,1.29803,3.326,78.76,-0.2319,-0.0074,0.2244,1076.4055,0.171281,-403.132828,-403.124432,-403.123488,-403.165402,32.689,-1916.4005633291,-1928.9074452081,-1940.169349231,-1780.592555513 -gdb_80538,CC1OC2C(O)C1C2=O,2.64727,1.56628,1.3124,2.866,68.11,-0.2257,-0.0198,0.2059,1021.4474,0.135031,-458.942626,-458.93456,-458.933616,-458.974915,31.016,-1672.9848021571,-1683.032476265,-1692.515392273,-1556.8504565091 -gdb_80539,CN1C2CC(O)C1C2=O,2.57165,1.56853,1.30355,1.9048,72.42,-0.2444,-0.0111,0.2334,1034.5878,0.148159,-439.064368,-439.056423,-439.055479,-439.096592,31.061,-1737.10806434,-1748.120219781,-1758.196131794,-1614.195366474 -gdb_80540,CN1CC2C(O)C1C2=O,2.50802,1.55647,1.29269,3.9592,72.11,-0.209,-0.008,0.201,1050.8095,0.14741,-439.05244,-439.044232,-439.043288,-439.084864,31.583,-1729.623136988,-1740.4702575621,-1750.546169575,-1606.835940922 -gdb_80541,OC1C2CC(O)C1C2=O,2.70686,1.56098,1.32354,2.9434,67.52,-0.2386,-0.0195,0.2191,993.4509,0.137087,-458.957511,-458.949963,-458.949019,-458.989174,30.219,-1682.3252736221,-1692.697997392,-1702.1809134,-1565.79810734 -gdb_80542,CC1C2CC(C)C1C2C,2.37559,1.4152,1.19312,0.1532,92.6,-0.2769,0.0909,0.3678,1236.5484,0.230438,-352.354513,-352.345286,-352.344342,-352.387558,37.031,-2340.104680273,-2356.5341209111,-2370.761004959,-2171.7289553571 -gdb_80543,CC1C2CC(C)C1C2O,2.39033,1.44523,1.21665,1.2749,85.08,-0.2548,0.0792,0.334,1175.0539,0.206906,-388.280624,-388.271698,-388.270754,-388.313363,35.787,-2157.4054349231,-2172.2460227731,-2185.286914811,-2001.9526303531 -gdb_80544,CC1C2CC(O)C1C2C,2.48251,1.43426,1.22593,1.3248,85.46,-0.2561,0.0799,0.3359,1171.456,0.206785,-388.282846,-388.273886,-388.272942,-388.315627,35.832,-2158.7997599211,-2173.6190124651,-2186.659904503,-2003.3733107291 -gdb_80545,CC1C2CC(O)C1C2O,2.50232,1.45304,1.2347,1.4551,77.87,-0.2481,0.0706,0.3187,1116.2018,0.183035,-424.206926,-424.198176,-424.197231,-424.239537,34.775,-1974.8260437921,-1987.9993402291,-1999.853612748,-1832.40785617 -gdb_80546,CC1C2OC(C)C1C2C,2.51776,1.45331,1.21167,1.554,85.69,-0.2306,0.0947,0.3254,1184.3743,0.20615,-388.276392,-388.267361,-388.266417,-388.309337,35.705,-2154.749816835,-2169.52451624,-2182.565408278,-1999.426279119 -gdb_80547,CC1C2OC(C)C1C2O,2.52929,1.48572,1.23555,0.698,78.14,-0.2286,0.0697,0.2983,1123.1362,0.182662,-424.201447,-424.192745,-424.191801,-424.234035,34.43,-1971.387921981,-1984.59133885,-1996.446238878,-1828.955301652 -gdb_80548,CC1CC2C(O)C1C2O,2.76282,1.36078,1.21907,2.59,77.71,-0.2355,0.0635,0.299,1135.4629,0.184126,-424.211446,-424.203226,-424.202282,-424.243482,33.708,-1977.6623844721,-1991.168260679,-2003.0231607071,-1834.883379175 -gdb_80549,CC1OC2C(O)C1C2O,2.91017,1.39418,1.23186,2.2121,70.81,-0.2257,0.0508,0.2765,1086.8928,0.159626,-460.129167,-460.121105,-460.120161,-460.161113,32.52,-1789.6983386121,-1801.5256282441,-1812.194536262,-1659.9777956051 -gdb_80550,CN1C2CC(O)C1C2O,2.65497,1.47826,1.26362,2.9746,75.08,-0.2113,0.067,0.2782,1081.192,0.171633,-440.239413,-440.231106,-440.230162,-440.271634,33.311,-1846.6077573311,-1859.1698600021,-1870.431764025,-1710.322215166 -gdb_80551,OC1C2CC(O)C1C2O,2.6954,1.46697,1.28675,2.5507,70.22,-0.2439,0.0614,0.3052,1048.8323,0.160707,-460.141744,-460.133774,-460.13283,-460.173547,32.522,-1797.5905193051,-1809.475539765,-1820.144447783,-1667.7802425111 -gdb_80552,CC1C2C=CC(O)CN12,2.84993,1.33161,1.19014,1.777,80.54,-0.2113,0.0097,0.221,1137.0559,0.17173,-403.122022,-403.113568,-403.112624,-403.154822,33.147,-1909.6197010751,-1922.0901874321,-1933.352091455,-1773.9535102931 -gdb_80553,CC1C2CC(C)C=CC12,2.76504,1.26274,1.14521,0.261,91.23,-0.2259,0.022,0.2479,1237.8041,0.207413,-351.164927,-351.156152,-351.155208,-351.197969,35.034,-2221.480378913,-2236.4163481311,-2249.457240169,-2066.4737332421 -gdb_80554,CC1C2CC(O)C=CC12,2.80136,1.27792,1.15647,1.297,83.72,-0.2322,0.0169,0.2491,1180.1902,0.183791,-387.088288,-387.07971,-387.078765,-387.121207,33.917,-2037.055483813,-2050.337339307,-2062.191611826,-1895.0865926351 -gdb_80555,CC1C2OC(C)C=CC12,2.74485,1.39602,1.23438,1.0313,84.56,-0.2288,0.0131,0.2419,1146.6356,0.182628,-387.086248,-387.077524,-387.07658,-387.119422,33.842,-2035.7753654531,-2048.965604633,-2060.820504661,-1893.96648907 -gdb_80556,CC1CC2C(O)C2C=C1,2.78593,1.32222,1.197,1.6103,83.7,-0.2278,0.0085,0.2363,1161.1469,0.183961,-387.089358,-387.080951,-387.080007,-387.122097,33.597,-2037.7269184431,-2051.1160779761,-2062.970978004,-1895.6450756451 -gdb_80557,CC1OC2C(O)C2C=C1,2.79359,1.46386,1.26979,2.096,77.02,-0.2229,0.0075,0.2304,1078.6218,0.159566,-423.009673,-423.001558,-423.000614,-423.042124,32.105,-1851.3906309291,-1863.1852900931,-1873.854198111,-1722.243003639 -gdb_80558,CN1C2CC(O)C=CC12,2.87537,1.32173,1.18455,1.9627,80.02,-0.2191,0.0037,0.2228,1135.2912,0.171901,-403.11917,-403.110744,-403.1098,-403.151984,33.036,-1907.830045407,-1920.3181020161,-1931.580006039,-1772.1726397511 -gdb_80559,OC1C2CC(O)C=CC12,2.83074,1.33366,1.20466,2.7181,76.33,-0.2321,0.0036,0.2357,1107.1418,0.160301,-423.012312,-423.004123,-423.003178,-423.044883,32.467,-1853.0466271801,-1864.7948506781,-1875.463131187,-1723.9743009701 -gdb_80560,CC12CC(O)CC1C2O,2.36157,1.5317,1.32666,2.9414,77.87,-0.2172,0.0588,0.276,1094.4562,0.18333,-424.227201,-424.218576,-424.217632,-424.259777,34.549,-1987.5487887671,-2000.800523829,-2012.655423857,-1845.10863833 -gdb_80561,CC1C2CC(C)CC12C,2.2292,1.35828,1.12931,0.128,92.46,-0.2458,0.0777,0.3235,1288.0027,0.229283,-352.37097,-352.361218,-352.360274,-352.405051,38.161,-2350.431595886,-2366.5315942991,-2380.758478347,-2182.7059702941 -gdb_80562,CC1C2CC(C)CC12O,2.26723,1.36185,1.13421,1.2251,85.06,-0.2432,0.0775,0.3206,1241.1748,0.205604,-388.294525,-388.285038,-388.284093,-388.328365,37.073,-2166.1284375321,-2180.6169928331,-2193.657257362,-2011.3665203711 -gdb_80563,CC1C2CC(C)OC12C,2.23787,1.47981,1.22522,1.1877,85.79,-0.2281,0.081,0.3091,1199.055,0.204878,-388.299061,-388.289486,-388.288542,-388.332914,36.84,-2168.9748183561,-2183.4081528651,-2196.449044903,-2014.2210588121 -gdb_80564,CC1C2CC(O)CC12C,2.26827,1.45125,1.24552,1.4345,85.27,-0.2468,0.0715,0.3183,1177.0767,0.206107,-388.296785,-388.287404,-388.28646,-388.330239,36.766,-2167.5466078721,-2182.1016791271,-2195.142571165,-2012.5424722371 -gdb_80565,CC1C2CC(O)CC12O,2.27735,1.4769,1.25782,0.8964,77.84,-0.2435,0.07,0.3135,1125.0098,0.182444,-424.220916,-424.211791,-424.210847,-424.254123,35.69,-1983.6048947021,-1996.5428752641,-2008.397775292,-1841.5607024441 -gdb_80566,CC1C2OC(C)CC12C,2.32456,1.44309,1.17331,1.3588,85.75,-0.2306,0.0855,0.3161,1215.6652,0.205226,-388.295354,-388.285901,-388.284957,-388.328956,36.638,-2166.648642493,-2181.1585331001,-2194.199425138,-2011.73737819 -gdb_80567,CC1C2OC(C)CC12O,2.36099,1.45018,1.17995,1.9329,78.45,-0.2327,0.0795,0.3122,1167.8101,0.181444,-424.218008,-424.208804,-424.207859,-424.251454,35.574,-1981.7800985301,-1994.668505881,-2006.5227784,-1839.8858809231 -gdb_80568,CC1C2OC(C)OC12C,2.32563,1.55448,1.25168,0.9811,78.81,-0.2388,0.0894,0.3282,1141.6011,0.180596,-424.224018,-424.214585,-424.21364,-424.257924,35.395,-1985.5514276201,-1998.29613541,-2010.150407929,-1843.945864153 -gdb_80569,CC1CC2(C)C(O)C2O1,2.45905,1.47348,1.2129,1.8824,78.02,-0.2323,0.0768,0.3091,1148.008,0.182021,-424.220921,-424.211971,-424.211027,-424.25409,34.959,-1983.608032247,-1996.6558268841,-2008.510726912,-1841.5399946471 -gdb_80570,CC1CC2(O)C(O)C2O1,2.48795,1.4832,1.21884,1.2907,70.72,-0.2319,0.0689,0.3008,1100.2417,0.158342,-460.142541,-460.133895,-460.132951,-460.175406,33.849,-1798.0906439781,-1809.551468354,-1820.220376372,-1668.946781742 -gdb_80571,CC1CC2C(O)C2(C)C1,2.32413,1.37984,1.16001,1.2501,85.21,-0.2429,0.0744,0.3173,1226.9095,0.205881,-388.296876,-388.287486,-388.286542,-388.330531,36.812,-2167.603711191,-2182.1531348651,-2195.194026903,-2012.7257048651 -gdb_80572,CC1CC2C(O)C2(C)O1,2.34563,1.50874,1.27802,1.8922,78.11,-0.2322,0.0753,0.3075,1129.9398,0.181912,-424.224903,-424.215932,-424.214988,-424.258086,35.057,-1986.1067730851,-1999.1413900331,-2010.996290061,-1844.047520611 -gdb_80573,CC1CC2C(O)C2(O)C1,2.36548,1.38344,1.16206,1.213,77.65,-0.2359,0.0699,0.3058,1180.0328,0.182308,-424.219682,-424.210631,-424.209686,-424.252983,35.622,-1982.830548596,-1995.814964824,-2007.669237343,-1840.845342184 -gdb_80574,CC1N2CC(O)CC12C,2.34359,1.49383,1.26147,1.1845,81.68,-0.2125,0.0695,0.282,1142.1848,0.19417,-404.336107,-404.326877,-404.325933,-404.369382,36.047,-2043.6173454261,-2057.3779902871,-2069.82588632,-1894.878259647 -gdb_80575,CC1OC2C(O)C2(C)O1,2.42624,1.56732,1.29918,2.2329,71.27,-0.2298,0.0759,0.3057,1080.0304,0.157463,-460.144895,-460.136068,-460.135124,-460.177992,33.731,-1799.5678001641,-1810.915045411,-1821.583953429,-1670.5695200161 -gdb_80576,CN1C2CC(O)CC12C,2.40023,1.44261,1.26824,2.0425,81.95,-0.213,0.0709,0.2839,1145.1258,0.194093,-404.332161,-404.322884,-404.32194,-404.365564,36.045,-2041.141194912,-2054.87234685,-2067.320242883,-1892.482430285 -gdb_80577,OC1C2CC(O)CC12O,2.37147,1.55865,1.33847,2.2682,70.36,-0.2176,0.0557,0.2733,1042.9695,0.159631,-460.150803,-460.142468,-460.141524,-460.183088,33.451,-1803.2751233361,-1814.931103011,-1825.600011029,-1673.7673058801 -gdb_80578,CC(=O)C1CC2C(O)C12,2.90238,1.39465,1.13395,3.7558,75.37,-0.2394,-0.0286,0.2108,1131.227,0.158569,-423.014996,-423.006396,-423.005452,-423.048607,32.625,-1854.7308613361,-1866.221178635,-1876.890086653,-1726.311144486 -gdb_80579,CC(=O)C1OC2C(O)C12,2.83185,1.41869,1.24137,4.2494,68.29,-0.2333,-0.035,0.1983,1066.8601,0.133831,-458.925066,-458.916575,-458.915631,-458.958692,31.442,-1661.9657441171,-1671.7467269001,-1681.2296429081,-1546.670378002 -gdb_80580,CC(=O)N1CC2C(O)C12,2.78897,1.48988,1.29514,2.5943,72.18,-0.235,0.0164,0.2514,1046.8989,0.147021,-439.072913,-439.064252,-439.063307,-439.106562,32.052,-1742.4701287451,-1753.032987742,-1763.108272246,-1620.451631204 -gdb_80581,CC1C2C(CN12)C(C)=O,3.62523,1.04403,0.96893,3.5798,79.58,-0.2316,-0.0148,0.2168,1311.1583,0.169353,-403.121826,-403.112533,-403.111589,-403.156543,34.001,-1909.496709311,-1921.440715617,-1932.70261964,-1775.0334532821 -gdb_80582,CC1C2CC(C12)C(C)=O,3.47001,1.03371,0.96739,2.4879,83.09,-0.2386,-0.0076,0.231,1336.8398,0.181216,-387.085306,-387.07594,-387.074996,-387.119856,34.793,-2035.1842519751,-2047.9716303771,-2059.826530405,-1894.2388279761 -gdb_80583,CC1C2CC(C12)C(N)=O,3.4874,1.07391,0.96056,3.3606,79.53,-0.2422,0.0322,0.2744,1294.2231,0.170979,-403.157031,-403.147812,-403.146868,-403.191652,34.415,-1931.5881636561,-1943.5786056281,-1954.840509651,-1797.0646667631 -gdb_80584,CC1C2CC(N12)C(C)=O,3.30136,1.13138,0.9996,2.824,79.59,-0.2335,-0.0129,0.2206,1269.1449,0.169371,-403.125076,-403.115853,-403.114908,-403.159689,34.022,-1911.536113561,-1923.5240454971,-1934.785322011,-1777.0075965961 -gdb_80585,CC1C2CC(N12)C(N)=O,3.48432,1.10286,1.03215,3.3113,75.86,-0.2332,0.0356,0.2688,1232.3815,0.159774,-419.200143,-419.191381,-419.190437,-419.23397,33.173,-1810.0371603201,-1821.425193652,-1832.09410167,-1681.3927952481 -gdb_80586,CC1C2CN(C12)C(C)=O,2.75142,1.28328,1.16792,3.7203,80.56,-0.225,0.0329,0.2579,1176.9114,0.1698,-403.146577,-403.137217,-403.136273,-403.181459,33.996,-1925.02818457,-1936.9301477731,-1948.192051796,-1790.6684675261 -gdb_80587,CC1C2CN(C12)C(N)=O,2.72309,1.4029,1.23354,3.4378,75.99,-0.2265,0.0537,0.2802,1100.482,0.160107,-419.20947,-419.20077,-419.199826,-419.242848,33.091,-1815.8899367631,-1827.316875653,-1837.985783671,-1686.96382015 -gdb_80588,CC1C2[NH2+]C(C12)C([O-])=O,3.70581,1.09365,0.98964,5.3306,71.92,-0.2449,0.0202,0.2651,1230.0749,0.148431,-439.081515,-439.07333,-439.072386,-439.114662,30.849,-1747.8679611631,-1758.7295144441,-1768.805426457,-1625.5344541041 -gdb_80589,CC1C2OC(C12)C(C)=O,3.63667,1.0902,0.98481,3.4915,76.16,-0.2339,-0.0165,0.2175,1274.1034,0.156687,-422.998968,-422.989767,-422.988823,-423.033519,33.395,-1844.6731470841,-1855.786331474,-1866.455239492,-1716.843288694 -gdb_80590,CC1C2OC(C12)C(N)=O,3.79145,1.10334,1.00103,2.8201,72.09,-0.2349,0.0308,0.2658,1227.1114,0.147146,-439.078176,-439.06945,-439.068506,-439.111839,32.647,-1745.7727086121,-1756.2947795241,-1766.370691537,-1623.762996197 -gdb_80591,CN1C2CC(C12)C(C)=O,3.59727,1.05458,0.9874,3.0914,79.93,-0.2361,-0.0127,0.2234,1294.2551,0.16917,-403.117921,-403.108635,-403.107691,-403.152802,33.949,-1907.0462866661,-1918.9946855351,-1930.256589558,-1772.685942113 -gdb_80592,NC(=O)C1CC2C(O)C12,2.95502,1.41799,1.14198,5.0496,71.91,-0.2332,0.0104,0.2436,1092.7571,0.148554,-439.088285,-439.079974,-439.07903,-439.121588,31.983,-1752.116197093,-1762.8986842401,-1772.974596253,-1629.880581438 -gdb_80593,NC(=O)C1OC2C(O)C12,2.97892,1.44441,1.18309,5.5319,65.29,-0.2226,-0.0076,0.215,1047.405,0.124002,-474.997809,-474.989733,-474.988788,-475.030885,30.654,-1559.0084599601,-1568.160678725,-1577.049971219,-1449.745337862 -gdb_80594,NC(=O)N1CC2C(O)C12,2.73736,1.45398,1.37054,3.555,68.21,-0.2284,0.0411,0.2695,1013.5657,0.136548,-455.132403,-455.124046,-455.123102,-455.165576,31.791,-1631.196467811,-1641.0609092911,-1650.543825299,-1515.256649953 -gdb_80595,[NH3+]C1C2CC(C12)C([O-])=O,3.48834,1.11542,1.01072,16.3637,77.46,-0.1604,-0.0317,0.1287,1202.7559,0.147882,-438.997483,-438.989119,-438.988174,-439.031035,31.433,-1695.1371248751,-1705.8863540451,-1715.9616385491,-1573.0577589611 -gdb_80596,NC1C2[NH2+]C(C12)C([O-])=O,3.75994,1.11438,1.00965,6.175,68.28,-0.2425,0.0247,0.2672,1186.3783,0.137983,-455.12861,-455.120686,-455.119742,-455.16143,30.136,-1628.816326174,-1638.952479051,-1648.435395059,-1512.654997639 -gdb_80597,[NH3+]C1C2OC(C12)C([O-])=O,3.82179,1.1512,1.05674,15.8169,68.39,-0.1694,-0.0243,0.1452,1135.2319,0.123801,-474.919168,-474.911284,-474.91034,-474.952344,29.484,-1509.6605246911,-1518.9332251841,-1527.8231451871,-1400.460153493 -gdb_80598,OC1C2[NH2+]C(C12)C([O-])=O,3.80368,1.11291,1.0088,4.6505,64.49,-0.2475,0.0189,0.2664,1163.6122,0.125125,-475.006418,-474.998618,-474.997674,-475.039184,29.377,-1564.4106849411,-1573.7360961901,-1582.6260161931,-1454.9530350531 -gdb_80599,CC1C2CC(C1C)C2=O,2.66413,1.44861,1.22701,3.0094,81.7,-0.2303,-0.0001,0.2303,1123.3114,0.183656,-387.101534,-387.093177,-387.092233,-387.133989,33.216,-2045.3674680271,-2058.7880030101,-2070.642903038,-1903.1074126731 -gdb_80600,CC1C2CC(C1O)C2=O,2.79225,1.46679,1.25126,3.0455,74.81,-0.2363,-0.0043,0.2321,1066.157,0.159718,-423.029027,-423.020781,-423.019837,-423.061495,32.158,-1863.5354401151,-1875.2478956001,-1885.916803618,-1734.3984804781 -gdb_80601,CC1C2CC(N1C)C2=O,2.78091,1.48022,1.26273,3.4422,78.84,-0.2065,-0.0063,0.2002,1086.0976,0.171205,-403.128136,-403.119763,-403.118818,-403.160706,32.726,-1913.456291101,-1925.977605687,-1937.238882201,-1777.6457732491 -gdb_80602,CC1C2NC(C1C)C2=O,2.79804,1.44499,1.2116,1.9885,78.82,-0.2371,-0.0005,0.2366,1108.2305,0.172216,-403.141668,-403.133395,-403.132451,-403.174141,32.487,-1921.947742889,-1934.5318083751,-1945.793712398,-1786.0763566641 -gdb_80603,CC1C2NC(C1O)C2=O,2.90851,1.46214,1.23922,1.694,71.75,-0.2452,-0.0124,0.2328,1050.3602,0.148976,-439.070492,-439.062616,-439.061672,-439.102693,30.862,-1740.950929456,-1752.006383018,-1762.082295031,-1618.023798883 -gdb_80604,CC1C2OC(C1C)C2=O,2.79492,1.46051,1.23134,2.7168,74.74,-0.2478,-0.0134,0.2344,1087.1776,0.159077,-423.020094,-423.011838,-423.010894,-423.052698,31.926,-1857.929902218,-1869.636082613,-1880.304990631,-1728.8782838051 -gdb_80605,CC1C2OC(C1O)C2=O,2.90258,1.47694,1.25839,1.7872,67.82,-0.2551,-0.0253,0.2298,1030.5554,0.135676,-458.947309,-458.939406,-458.938461,-458.979672,30.438,-1675.9234268041,-1686.073384879,-1695.555673378,-1559.835516822 -gdb_80606,OC1C2CC(C1O)C2=O,2.94834,1.4714,1.27836,2.8225,67.63,-0.2404,-0.014,0.2263,1009.8625,0.136873,-458.957135,-458.949446,-458.948502,-458.989205,30.191,-1682.0893302381,-1692.3735752391,-1701.8564912471,-1565.8175601191 -gdb_80607,OC1C2NC(C1O)C2=O,3.07129,1.47556,1.26783,1.7274,64.44,-0.2528,-0.0228,0.23,992.2375,0.125902,-474.996617,-474.989313,-474.988368,-475.028263,28.897,-1558.2604692321,-1567.897124945,-1576.786417439,-1448.100009264 -gdb_80608,OC1C2OC(C1O)C2=O,3.06934,1.49047,1.28711,1.3697,60.5,-0.2632,-0.0365,0.2267,972.9289,0.112671,-494.872405,-494.865062,-494.864118,-494.904208,28.467,-1492.5872598191,-1501.3108899371,-1509.607813935,-1389.262882897 -gdb_80609,CC1(C)C2CC(C2)C1O,2.1063,1.81636,1.44917,1.2997,84.51,-0.2581,0.0783,0.3364,1066.8849,0.206689,-388.283277,-388.274504,-388.273559,-388.315712,35.842,-2159.0702163001,-2174.0068130271,-2187.047077556,-2003.4266489941 -gdb_80610,CC1(C)C2CC(O2)C1O,2.13043,1.86901,1.47456,1.8183,76.74,-0.2409,0.0789,0.3197,1023.4872,0.182836,-424.208022,-424.1996,-424.198656,-424.240235,34.186,-1975.5137936561,-1988.8929130451,-2000.7478130731,-1832.8458574521 -gdb_80611,CC1(O)C2CC(C2)C1O,2.13216,1.8646,1.47097,1.466,77.31,-0.2523,0.069,0.3213,1018.665,0.183056,-424.215175,-424.206703,-424.205759,-424.247293,34.665,-1980.0023655331,-1993.3501094721,-2005.2050095,-1837.2748159741 -gdb_80612,CC1(O)C2CC(O2)C1O,2.16114,1.93152,1.48917,0.8432,69.75,-0.2366,0.0735,0.3101,975.3371,0.158971,-460.137728,-460.129516,-460.128572,-460.16976,33.132,-1795.0704431611,-1806.8036064431,-1817.4725144611,-1665.4038659281 -gdb_80613,CC1C2CC(C2)C1(C)C,2.02967,1.78048,1.42031,0.0488,91.28,-0.2827,0.0813,0.364,1122.4623,0.230283,-352.356047,-352.347086,-352.346142,-352.388567,37.012,-2341.067279079,-2357.6636371111,-2371.890521159,-2172.3621119381 -gdb_80614,CC1C2CC(C2)C1(C)O,2.05654,1.8367,1.43408,1.2901,84.29,-0.2515,0.0724,0.3239,1074.425,0.206397,-388.287053,-388.27832,-388.277376,-388.319356,35.991,-2161.4396902841,-2176.4013873711,-2189.442279409,-2005.7132917901 -gdb_80615,CC1C2CC(O2)C1(C)C,2.06522,1.82985,1.44907,1.5854,83.93,-0.2402,0.0828,0.323,1077.6086,0.205949,-388.279996,-388.27118,-388.270236,-388.312482,35.757,-2157.011359271,-2171.9209731111,-2184.961865149,-2001.399794924 -gdb_80616,CC1C2CC(O2)C1(C)O,2.10542,1.87027,1.47021,1.0532,77,-0.2348,0.0721,0.3069,1029.3133,0.182173,-424.209932,-424.20134,-424.200396,-424.242258,34.66,-1976.7123358461,-1989.9847787051,-2001.8396787331,-1834.1153081591 -gdb_80617,CC1C2CC(C2)C11CC1,2.32506,1.79476,1.35407,0.2023,88.88,-0.2571,0.0917,0.3488,1080.7962,0.207979,-351.13668,-351.128735,-351.127791,-351.168525,33.284,-2203.7551321901,-2219.2119338781,-2232.252825916,-2047.997358246 -gdb_80618,CC1C2CC(C2)C11CO1,2.35606,1.82958,1.36134,1.8198,81.47,-0.2507,0.0878,0.3385,1040.6833,0.184073,-387.062933,-387.055215,-387.05427,-387.094711,31.643,-2021.1449931181,-2034.9665063521,-2046.820778871,-1878.4601141711 -gdb_80619,CC1C2CC(O2)C11CC1,2.36394,1.81364,1.36551,1.6541,81.32,-0.2393,0.0822,0.3215,1043.0899,0.183794,-387.055972,-387.048153,-387.047209,-387.087827,32.006,-2016.776902969,-2030.5350377941,-2042.389937822,-1874.1403422151 -gdb_80620,CC1C2CC(O2)C11CN1,2.38727,1.83013,1.37104,2.8764,77.6,-0.2313,0.0699,0.3012,1020.547,0.172659,-403.096938,-403.089293,-403.088349,-403.128683,31.042,-1893.8792653191,-1906.8574064571,-1918.11931048,-1757.5510525421 -gdb_80621,CC1C2CC(O2)C11CO1,2.39945,1.84541,1.3724,3.1176,73.93,-0.2398,0.0752,0.315,1003.8521,0.159773,-422.979742,-422.97216,-422.971215,-423.011496,30.376,-1832.6086590501,-1844.737780511,-1855.40606102,-1703.0236579871 -gdb_80622,OC1C2CC(C2)C11CC1,2.3992,1.80834,1.37933,1.5858,81.73,-0.2516,0.0765,0.3281,1029.9471,0.18468,-387.064153,-387.056482,-387.055538,-387.095774,31.985,-2021.910554098,-2035.7615602551,-2047.616460283,-1879.1271562381 -gdb_80623,OC1C2CC(C2)C11CN1,2.41613,1.8266,1.385,1.3996,78.02,-0.2351,0.0693,0.3044,1007.2992,0.173564,-403.105577,-403.098063,-403.097119,-403.137122,31.034,-1899.30031557,-1912.3606603871,-1923.62256441,-1762.8466009931 -gdb_80624,OC1C2CC(C2)C11CO1,2.45635,1.85238,1.39483,2.1442,74.7,-0.2502,0.069,0.3192,986.1011,0.160635,-422.988238,-422.980783,-422.979839,-423.019796,30.367,-1837.9399755141,-1850.148790618,-1860.817698636,-1708.231982687 -gdb_80625,OC1C2CC(O2)C11CC1,2.46502,1.83186,1.39676,1.1927,74.57,-0.2361,0.0647,0.3007,989.9492,0.160331,-422.981083,-422.973519,-422.972574,-423.012751,30.736,-1833.4501486191,-1845.590565242,-1856.258845751,-1703.8111817821 -gdb_80626,OC1C2CC(O2)C11CN1,2.48895,1.84772,1.40277,2.7081,70.86,-0.23,0.057,0.2869,967.4724,0.149188,-439.021493,-439.014104,-439.013159,-439.053049,29.767,-1710.2036159651,-1721.56466641,-1731.639950914,-1586.8717420871 -gdb_80627,OC1C2CC(O2)C11CO1,2.50076,1.86463,1.40482,2.7174,67.13,-0.2375,0.0541,0.2916,950.5018,0.136259,-458.903519,-458.896184,-458.89524,-458.935073,29.148,-1648.4448076941,-1658.9511908811,-1668.4341068891,-1531.8492429311 -gdb_80628,CC1C(C#N)C2CN1C2,2.73152,1.59661,1.26398,3.4097,78.92,-0.2447,0.031,0.2757,1042.3256,0.161746,-382.05454,-382.046812,-382.045868,-382.086598,30.437,-1855.345820156,-1867.3833253031,-1878.052233321,-1725.847415335 -gdb_80629,CC1C2CC(C2)C1C#C,2.62794,1.55796,1.23267,0.7227,87.57,-0.2532,0.0563,0.3094,1102.3368,0.183625,-349.916568,-349.908337,-349.907393,-349.948894,33.364,-2065.975491096,-2079.4757197221,-2091.33061975,-1923.8905107531 -gdb_80630,CC1C2CC(C2)C1C#N,2.64179,1.57404,1.24458,4.1224,82.15,-0.3024,0.0372,0.3395,1073.675,0.17344,-366.026026,-366.01816,-366.017216,-366.058193,31.236,-1986.0571998741,-1998.8972890321,-2010.159193055,-1850.2498195671 -gdb_80631,CC1C2CC(O2)C1C#C,2.74859,1.57157,1.24895,1.8633,80.4,-0.2435,0.0502,0.2937,1061.7921,0.159354,-385.836837,-385.828791,-385.827846,-385.869092,32.029,-1879.6103381681,-1891.4489229621,-1902.117203471,-1750.5957427861 -gdb_80632,CC1C2CC(O2)C1C#N,2.76245,1.58907,1.26084,4.9592,75.07,-0.2666,0.0301,0.2966,1033.2599,0.149146,-401.945337,-401.937664,-401.93672,-401.977418,29.9,-1799.0908933241,-1810.2743587221,-1820.350270735,-1676.3444853431 -gdb_80633,CC1C2CN(C2)C1C#N,2.66902,1.63583,1.27093,4.7099,78.47,-0.2481,0.0211,0.2691,1039.68,0.161758,-382.049657,-382.04195,-382.041006,-382.081652,30.401,-1852.2816937091,-1864.332376545,-1875.001284563,-1722.7437558211 -gdb_80634,CN1C2CC(C2)C1C#N,2.56097,1.60696,1.21247,4.652,79.59,-0.2287,0.0295,0.2582,1073.867,0.161367,-382.054135,-382.046369,-382.045425,-382.086263,30.535,-1855.091679011,-1867.1053388161,-1877.774246834,-1725.63719982 -gdb_80635,NC1C2CC(N2)C1C#N,2.79909,1.58322,1.2712,4.6829,75.49,-0.2375,0.0326,0.2701,1022.4703,0.151395,-398.109101,-398.101569,-398.100625,-398.140971,29.94,-1740.979167361,-1752.250484019,-1762.326396032,-1617.740164815 -gdb_80636,NC1C2CN(C2)C1C#N,2.72339,1.64705,1.28915,3.7252,74.93,-0.2316,0.0167,0.2483,1009.8635,0.150846,-398.095034,-398.087394,-398.08645,-398.126992,30.069,-1732.151998258,-1743.3555439441,-1753.431455957,-1608.968216504 -gdb_80637,OC1C2CC(C2)C1C#C,2.83294,1.5569,1.26667,1.4382,80.72,-0.2564,0.0383,0.2947,1045.3836,0.159957,-385.8448,-385.836777,-385.835833,-385.877073,32.071,-1884.6071923351,-1896.460209836,-1907.129117854,-1755.6038921151 -gdb_80638,OC1C2CC(C2)C1C#N,2.83252,1.56853,1.27225,3.8744,75.39,-0.2809,0.0259,0.3068,1021.8555,0.14983,-401.952354,-401.944752,-401.943808,-401.984318,29.972,-1803.4941239771,-1814.722142514,-1824.798054527,-1680.674297443 -gdb_80639,OC1C2CC(N2)C1C#N,2.84678,1.59276,1.28511,5.8366,71.87,-0.2565,0.033,0.2895,999.6553,0.138885,-417.989736,-417.98245,-417.981506,-418.021475,28.827,-1678.347494071,-1688.884625199,-1698.367541207,-1561.7638519791 -gdb_80640,OC1C2CC(O2)C1C#C,2.87201,1.59403,1.28533,2.0753,73.29,-0.2453,0.0442,0.2895,1006.1101,0.135923,-421.76416,-421.75641,-421.755465,-421.796288,30.64,-1697.6716337261,-1707.9182281871,-1717.400516686,-1581.6922828011 -gdb_80641,OC1C2CC(O2)C1C#N,2.88486,1.60752,1.29414,5.1658,68.03,-0.2679,0.0248,0.2927,980.1663,0.125807,-437.871472,-437.864168,-437.863224,-437.903318,28.388,-1616.4067081901,-1626.0439914121,-1634.933911415,-1506.6277736941 -gdb_80642,OC1C2CN(C2)C1C#N,2.85637,1.63502,1.30215,4.1734,71.65,-0.2475,0.0112,0.2587,986.5789,0.138091,-417.975584,-417.96812,-417.967175,-418.007401,29.167,-1669.4669867031,-1679.892421229,-1689.374709728,-1552.932290313 -gdb_80643,CC1C2CC(C2)C1C=O,2.64932,1.43783,1.15616,3.0011,82.26,-0.2424,-0.0204,0.222,1139.2353,0.183733,-387.091818,-387.083579,-387.082635,-387.12496,32.169,-2039.2705905831,-2052.7651716281,-2064.620071656,-1897.4416339121 -gdb_80644,CC1C2CC(C2)N1C=O,2.73864,1.53217,1.20024,4.1426,80.48,-0.2322,0.0351,0.2673,1092.8282,0.172859,-403.162966,-403.155022,-403.154078,-403.195518,31.121,-1935.312429571,-1948.102945518,-1959.364849541,-1799.4906165571 -gdb_80645,CC1C2CC(O2)C1C=O,2.73143,1.47062,1.17753,3.138,75.01,-0.2426,-0.0232,0.2193,1092.702,0.159552,-423.014128,-423.006095,-423.005151,-423.046976,30.823,-1854.1861835241,-1866.0322984261,-1876.7012064441,-1725.287677307 -gdb_80646,OC1C2CC(C2)C1C=O,2.96585,1.51609,1.24646,3.034,74.68,-0.2567,-0.037,0.2197,1043.6809,0.160526,-423.022341,-423.014734,-423.01379,-423.054491,30.213,-1859.3399149411,-1871.453348677,-1882.122256695,-1730.0034074421 -gdb_80647,OC1C2CC(O2)C1C=O,3.05313,1.55368,1.26998,3.8006,67.38,-0.2577,-0.0404,0.2173,999.3656,0.13596,-458.939594,-458.932035,-458.931091,-458.971948,29.074,-1671.0821948691,-1681.4480160401,-1690.930932048,-1554.9886373061 -gdb_80648,OC1C2CN(C2)C1C=O,2.99265,1.57766,1.27721,2.2332,70.88,-0.239,-0.042,0.197,1006.6078,0.148975,-439.049875,-439.042472,-439.041528,-439.081659,29.378,-1728.013576403,-1739.365841722,-1749.441753735,-1604.824774577 -gdb_80649,CC1=CC2CC(C2)C1O,2.55518,1.64959,1.24824,1.4201,83.67,-0.2317,0.0149,0.2465,1089.5876,0.18418,-387.091961,-387.08379,-387.082846,-387.124116,33.088,-2039.3603243701,-2052.8975760271,-2064.752476055,-1896.9120163161 -gdb_80650,CC1=CC2CC(O2)C1O,2.64197,1.70077,1.2947,2.0914,76.11,-0.2388,0.0018,0.2405,1034.3742,0.160473,-423.015176,-423.007371,-423.006427,-423.047111,31.248,-1854.8438129561,-1866.8329999101,-1877.501907928,-1725.372391022 -gdb_80651,CC1C2CC(C2)C=C1C,2.47835,1.6382,1.22557,0.2467,90.92,-0.221,0.026,0.247,1141.1735,0.207673,-351.164864,-351.156464,-351.15552,-351.197184,34.28,-2221.4408458461,-2236.6121309391,-2249.653022977,-2065.9811386771 -gdb_80652,CC1C2CC(O2)C=C1C,2.54658,1.67993,1.25797,1.7555,83.38,-0.2272,0.0106,0.2378,1090.9825,0.183543,-387.087015,-387.078791,-387.077846,-387.119302,32.874,-2036.2566648561,-2049.7606585361,-2061.614931055,-1893.8911879901 -gdb_80653,CC1C2CC(C2)CC1=O,2.46458,1.71014,1.25308,2.7139,81.32,-0.2336,-0.0154,0.2182,1078.1956,0.18411,-387.118426,-387.110417,-387.109472,-387.151053,32.062,-2055.9673500551,-2069.6062581701,-2081.460530689,-1913.8152262491 -gdb_80654,CC1C2CC(C2)NC1=O,2.53445,1.74751,1.28482,3.6711,78.42,-0.2358,0.0288,0.2646,1043.9561,0.173477,-403.186191,-403.178342,-403.177398,-403.218341,31.564,-1949.8863260961,-1962.7364553981,-1973.998359421,-1813.8122544641 -gdb_80655,CC1C2CC(C2)OC1=N,2.50596,1.80125,1.30598,3.0818,79.51,-0.2485,0.0251,0.2736,1036.6393,0.17326,-403.159715,-403.152038,-403.151094,-403.191737,31.063,-1933.2723978121,-1946.2304586621,-1957.492362685,-1797.1180050281 -gdb_80656,CC1C2CC(C2)OC1=O,2.53371,1.79967,1.31347,4.2917,74.43,-0.2582,0.0098,0.268,1016.5001,0.161063,-423.062022,-423.054489,-423.053545,-423.093851,30.142,-1884.2400995701,-1896.3999689721,-1907.06887699,-1754.702161682 -gdb_80657,CC1C2CC(CC1=O)O2,2.53389,1.7524,1.27548,2.1278,74,-0.2415,-0.0193,0.2222,1030.7955,0.160149,-423.043794,-423.035996,-423.035052,-423.076146,30.628,-1872.8018655181,-1884.7954450351,-1895.464353053,-1743.5921148371 -gdb_80658,CC1N2CC(C2)NC1=O,2.56254,1.82381,1.31762,3.4888,74.9,-0.2128,0.0229,0.2357,1006.8631,0.161603,-419.212281,-419.204538,-419.203594,-419.244318,30.873,-1817.6538645621,-1829.6813295651,-1840.350237583,-1687.8862583801 -gdb_80659,CC1N2CC(C2)OC1=N,2.53392,1.87915,1.3381,2.6187,76.19,-0.2264,0.0193,0.2457,1000.4635,0.16145,-419.186459,-419.178925,-419.17798,-419.218286,30.297,-1801.4503271641,-1813.6089415481,-1824.277222057,-1671.550944092 -gdb_80660,CC1N2CC(C2)OC1=O,2.55733,1.87842,1.34591,3.3943,71,-0.2264,0.0034,0.2298,980.5724,0.149273,-439.088211,-439.080831,-439.079887,-439.119852,29.377,-1752.069761427,-1763.436459453,-1773.512371466,-1628.791225814 -gdb_80661,CN1C2CC(C2)CC1=O,2.63602,1.71707,1.25767,3.7122,79.31,-0.2273,0.0322,0.2595,1054.5682,0.173331,-403.181671,-403.17373,-403.172786,-403.214146,31.045,-1947.049985416,-1959.84238389,-1971.104287913,-1811.1798542091 -gdb_80662,CN1C2CC(C2)NC1=O,2.70479,1.76829,1.29174,4.0016,75.62,-0.2216,0.0583,0.2799,1018.7073,0.161897,-419.237499,-419.229527,-419.228582,-419.270174,30.867,-1833.4783865241,-1845.3621519661,-1856.030432475,-1704.111131084 -gdb_80663,CN1C2CC(C2)OC1=O,2.71971,1.80647,1.31409,5.044,72,-0.2356,0.0533,0.2889,994.5534,0.149513,-439.114994,-439.107306,-439.106362,-439.147631,29.363,-1768.8763349741,-1780.049760228,-1790.125672241,-1646.222798325 -gdb_80664,CN1C2CN(C2)CC1=O,2.70336,1.74847,1.27542,3.6171,75.5,-0.2137,0.026,0.2397,1024.0611,0.161613,-419.20631,-419.198495,-419.197551,-419.238696,30.229,-1813.907008323,-1825.889292678,-1836.558200696,-1684.358402782 -gdb_80665,OC1C2CC(C2)CC1=O,2.59064,1.74335,1.28813,2.88,74.31,-0.2484,-0.0279,0.2205,1016.8193,0.161103,-423.044831,-423.037383,-423.036438,-423.076649,30.224,-1873.4525923511,-1885.665800018,-1896.334080527,-1743.9077518641 -gdb_80666,OC1C2CC(C2)NC1=O,2.64974,1.77803,1.31496,3.6448,71.28,-0.2445,0.0132,0.2578,986.9069,0.150515,-439.112242,-439.104941,-439.103997,-439.143827,29.654,-1767.1494302061,-1778.5657014431,-1788.641613456,-1643.8357540891 -gdb_80667,OC1C2CC(C2)OC1=N,2.61706,1.82932,1.33415,2.7469,72.36,-0.2616,0.0122,0.2738,980.6321,0.150035,-439.08661,-439.079346,-439.078401,-439.118283,29.442,-1751.0651195181,-1762.504608588,-1772.579893092,-1627.8066641931 -gdb_80668,OC1C2CC(C2)OC1=O,2.63373,1.83303,1.34266,3.5036,67.39,-0.2626,-0.0036,0.259,961.0699,0.13778,-458.986609,-458.97947,-458.978526,-459.018143,28.558,-1700.5845305041,-1711.213905455,-1720.696821463,-1583.9764155611 -gdb_80669,OC1C2CC(CC1=O)O2,2.65288,1.7869,1.32198,2.1531,67.1,-0.2567,-0.0328,0.2239,967.2833,0.137133,-458.969499,-458.96227,-458.961326,-459.00112,28.783,-1689.8478515141,-1700.420750655,-1709.903666663,-1573.2943298541 -gdb_80670,OC1C2CN(C2)CC1=O,2.65017,1.77824,1.30691,1.8307,70.88,-0.2198,-0.0358,0.1841,986.3666,0.149399,-439.069862,-439.062538,-439.061594,-439.101599,29.411,-1740.555598786,-1751.957437316,-1762.033349329,-1617.337304037 -gdb_80671,CC1C2CC(C12)N1CC1,3.7193,1.00922,0.97189,0.8641,87.29,-0.2288,0.0886,0.3175,1349.6265,0.194645,-367.149047,-367.140408,-367.139464,-367.182433,33.658,-2062.9113646491,-2077.0434948381,-2089.491390871,-1914.4979560411 -gdb_80672,CC1C2CC(C3CC3)C12,3.00823,1.10697,1.00748,0.1806,89.93,-0.2458,0.0863,0.3322,1329.6056,0.206696,-351.111258,-351.102461,-351.101517,-351.14482,34.669,-2187.8025983921,-2202.7247624121,-2215.76565445,-2033.122257401 -gdb_80673,CC1C2CC(C3CN3)N12,3.06195,1.18016,1.05649,1.3842,82.83,-0.2256,0.075,0.3006,1239.2527,0.183922,-383.188708,-383.180218,-383.179274,-383.222092,32.846,-1939.1948277541,-1952.5312765311,-1964.386176559,-1797.157538095 -gdb_80674,CC1C2CC(C3CO3)C12,2.86928,1.34954,1.13568,1.8298,82.12,-0.2443,0.0862,0.3305,1166.1207,0.182847,-387.034214,-387.025738,-387.024794,-387.067391,32.819,-2003.1235621471,-2016.4694235591,-2028.324323587,-1861.3165682911 -gdb_80675,CC1C2CC(C3CO3)N12,2.94908,1.39555,1.17215,1.456,78.44,-0.2249,0.0818,0.3067,1121.3618,0.171045,-403.072214,-403.063859,-403.062915,-403.10519,32.08,-1878.3647328031,-1890.8973425511,-1902.159246574,-1742.8089836051 -gdb_80676,CC1C2OC(C3CC3)C12,3.20559,1.13066,1.04549,1.5061,83.01,-0.2297,0.084,0.3137,1268.2192,0.182702,-387.032164,-387.023679,-387.022735,-387.065441,33.059,-2001.8371686971,-2015.177382528,-2027.032282556,-1860.092925741 -gdb_80677,CC1C2OC(C3CN3)C12,3.02436,1.35345,1.15094,2.2529,78.46,-0.2387,0.0694,0.3081,1141.6389,0.171528,-403.069748,-403.061325,-403.060381,-403.103056,32.048,-1876.8172956091,-1889.307234745,-1900.569138768,-1741.469879399 -gdb_80678,CC1C2OC(C3CO3)C12,2.89604,1.44308,1.19658,2.0103,75.39,-0.2379,0.0754,0.3133,1096.547,0.158627,-422.951705,-422.943468,-422.942524,-422.984698,31.266,-1815.0151892171,-1826.733292283,-1837.402200301,-1686.207671805 -gdb_80679,OC1C2CC(C12)N1CC1,3.81142,1.0311,0.99275,0.8725,79.87,-0.2283,0.0768,0.3051,1281.8373,0.171205,-403.074434,-403.066126,-403.065182,-403.107519,32.296,-1879.7578027831,-1892.3199054541,-1903.581809477,-1744.2704520661 -gdb_80680,OC1C2CC(C3CC3)C12,3.12921,1.14289,1.04398,1.2923,82.49,-0.2436,0.0737,0.3173,1255.4982,0.183383,-387.038775,-387.030349,-387.029405,-387.071926,33.225,-2005.985630696,-2019.362867558,-2031.217767586,-1864.162321606 -gdb_80681,OC1C2CC(C3CO3)C12,2.89762,1.47233,1.22999,3.5259,74.38,-0.2309,0.0807,0.3116,1067.0705,0.159897,-422.964554,-422.95669,-422.955746,-422.997238,30.9,-1823.0780523581,-1835.030216281,-1845.699124299,-1694.076634665 -gdb_80682,OC1C2OC(C3CC3)C12,3.34488,1.16175,1.08798,1.5954,75.32,-0.2324,0.065,0.2974,1193.9532,0.159361,-422.958536,-422.950499,-422.949555,-422.991371,31.464,-1819.301703196,-1831.145308062,-1841.81421608,-1690.395039362 -gdb_80683,OC1C2OC(C3CN3)C12,3.00658,1.50079,1.24715,2.876,71.03,-0.2398,0.0661,0.3059,1040.1053,0.148322,-438.996888,-438.989016,-438.988072,-439.029273,30.453,-1694.7637570201,-1705.821720618,-1715.897632631,-1571.952088103 -gdb_80684,OC1C2OC(C3CO3)C12,2.93833,1.57025,1.28401,3.309,67.69,-0.2251,0.061,0.286,1005.1332,0.135757,-458.881433,-458.873933,-458.872989,-458.913492,29.24,-1634.5856439201,-1644.9884881221,-1654.47140413,-1518.3069712021 -gdb_80685,CC1C2C=C(CN12)C=O,3.35652,1.15903,1.10953,3.3858,81.45,-0.2279,-0.0634,0.1645,1165.597,0.147858,-401.944067,-401.936016,-401.935072,-401.976702,30.631,-1798.2939568941,-1809.2402238901,-1819.316135903,-1675.8951888991 -gdb_80686,CC1C2CC(C=O)=CC12,3.29254,1.11766,1.08735,3.6234,84.94,-0.2416,-0.0534,0.1882,1207.381,0.159604,-385.90951,-385.90126,-385.900316,-385.942378,31.562,-1925.2132997251,-1936.9238726831,-1947.592780701,-1796.5833673601 -gdb_80687,CC1C2CC(C=O)=CN12,3.46778,1.11249,1.09632,3.1075,82.05,-0.2301,-0.0533,0.1768,1183.9883,0.147857,-401.948265,-401.940116,-401.939172,-401.981058,30.749,-1800.9282396761,-1811.8130107901,-1821.888922803,-1678.6286181031 -gdb_80688,CC1C2NC(C=O)=NC12,3.50826,1.18402,1.14722,2.7786,76.35,-0.2261,-0.0663,0.1598,1129.9905,0.136095,-418.0156,-418.007292,-418.006348,-418.048641,30.774,-1694.577386847,-1704.4732037771,-1713.956119785,-1578.810761473 -gdb_80689,CC1C2OC(C=O)=NC12,3.49118,1.19994,1.1559,4.0683,71.7,-0.2546,-0.0779,0.1767,1111.0765,0.123712,-437.883957,-437.87598,-437.875036,-437.91686,29.134,-1624.2411580551,-1633.4561277201,-1642.346047723,-1515.125500572 -gdb_80690,CN1C2CC(C=O)=CC12,3.42478,1.14327,1.11707,2.3322,81.36,-0.2351,-0.0634,0.1717,1161.3514,0.147789,-401.940417,-401.93237,-401.931426,-401.973033,30.61,-1796.0035490441,-1806.9523260761,-1817.028238089,-1673.592858378 -gdb_80691,OC1C2CC(C=O)=CC12,3.4158,1.13866,1.11268,3.2737,77.7,-0.2416,-0.0633,0.1783,1145.8707,0.135984,-421.832053,-421.824131,-421.823187,-421.864577,30.273,-1740.275102263,-1750.4137651761,-1759.896681184,-1624.544244902 -gdb_80692,OC1C2NC(C=O)=NC12,3.4957,1.25794,1.21551,2.3983,68.67,-0.2275,-0.07,0.1575,1047.6629,0.112645,-453.937847,-453.929929,-453.928985,-453.970426,29.298,-1509.453446721,-1517.816259164,-1526.113183162,-1406.511850289 -gdb_80693,OC1C2OC(C=O)=NC12,3.61985,1.23725,1.19955,3.5924,64.64,-0.2576,-0.0786,0.179,1044.7372,0.10017,-473.804952,-473.797361,-473.796416,-473.837354,27.764,-1438.3315766611,-1446.011031803,-1453.714332287,-1342.016475269 -gdb_80694,CC12C(O)C1CC2C=O,2.17736,1.38803,1.22143,4.2603,76.43,-0.2286,-0.0156,0.213,1143.9585,0.157463,-423.003518,-422.994332,-422.993387,-423.037709,33.998,-1847.5283130341,-1858.650910059,-1869.319190568,-1719.472551404 -gdb_80695,CC12C(O)C1CN2C=O,2.32557,1.42303,1.21627,3.846,74.08,-0.2362,0.0178,0.254,1112.864,0.146205,-439.067588,-439.058491,-439.057547,-439.10218,33.026,-1739.1286433201,-1749.417908393,-1759.493820406,-1617.701886766 -gdb_80696,CC12C(O)C1NC2C=O,2.11986,1.57229,1.34889,4.1143,72.05,-0.2366,-0.0229,0.2137,1059.973,0.145946,-439.038924,-439.030055,-439.029111,-439.072643,32.976,-1721.1417253441,-1731.574062469,-1741.649974482,-1599.167153433 -gdb_80697,CC12C(O)C1OC2C=O,2.33162,1.5709,1.36226,4.1322,68.93,-0.2381,-0.0413,0.1968,1030.5191,0.133343,-458.917959,-458.909291,-458.908347,-458.951237,31.925,-1657.5060376541,-1667.175951344,-1676.658867352,-1541.9922984071 -gdb_80698,CC1C2CC(C=O)C12C,1.96046,1.54552,1.42426,2.4298,82.87,-0.2365,-0.0197,0.2167,1115.0707,0.180675,-387.077582,-387.068125,-387.06718,-387.111671,35.203,-2030.3373724591,-2043.0676475421,-2054.921920061,-1889.1026668111 -gdb_80699,CC1C2CC(C=O)C12O,1.99457,1.5598,1.44413,1.5502,75.33,-0.2409,-0.0251,0.2157,1067.2703,0.157046,-423.001689,-422.992528,-422.991583,-423.035533,34.051,-1846.3805990731,-1857.5188838231,-1868.187164332,-1718.1070918201 -gdb_80700,CC1C2CN(C=O)C12C,2.24228,1.42907,1.22228,4.239,81.18,-0.2297,0.0273,0.257,1153.2366,0.169994,-403.145651,-403.136418,-403.135474,-403.179653,34.136,-1924.447111236,-1936.4287680821,-1947.690672105,-1789.535186272 -gdb_80701,CC1C2NC(C=O)C12O,2.03869,1.55733,1.41182,1.7643,71.89,-0.228,-0.0278,0.2002,1054.7651,0.145428,-439.035042,-439.025966,-439.025021,-439.068941,33.508,-1718.705735406,-1729.008178168,-1739.083462672,-1596.844115115 -gdb_80702,CC1C2OC(C=O)C12C,2.22342,1.50747,1.28622,3.8864,76.39,-0.2443,-0.0281,0.2162,1105.5973,0.156501,-422.991735,-422.982601,-422.981657,-423.025371,33.666,-1840.1343744871,-1851.28960198,-1861.958509998,-1711.730345362 -gdb_80703,CC1C2OC(C=O)C12O,2.24847,1.52306,1.29947,3.4695,69.35,-0.2415,-0.0312,0.2104,1056.65,0.132938,-458.913348,-458.904552,-458.903608,-458.946623,32.482,-1654.6125936551,-1664.2021861931,-1673.685102201,-1539.096971881 -gdb_80704,CC1N2CC(C=O)C12C,2.02594,1.57299,1.40273,1.2459,79.44,-0.2285,-0.0276,0.201,1092.6361,0.168967,-403.116909,-403.107526,-403.106582,-403.151078,34.444,-1906.4112475581,-1918.2987780541,-1929.560682077,-1771.604116597 -gdb_80705,CN1C2CC(C=O)C12C,2.05583,1.56361,1.46069,2.6376,79.71,-0.2359,-0.025,0.211,1076.6519,0.168644,-403.112857,-403.103565,-403.102621,-403.146846,34.384,-1903.8685810901,-1915.8132149051,-1927.075118928,-1768.948498509 -gdb_80706,OC1C2CC(C=O)C12O,2.10654,1.61238,1.45181,3.0032,68.34,-0.2383,-0.0158,0.2225,1010.5671,0.133507,-458.927568,-458.918747,-458.917803,-458.961139,32.681,-1663.5357716351,-1673.1096764481,-1682.592592456,-1548.2058925251 -gdb_80707,OC1C2NC(C=O)C12O,2.15162,1.59701,1.38512,3.0469,64.91,-0.2414,-0.0261,0.2153,1007.2266,0.122285,-474.961282,-474.952745,-474.9518,-474.994621,31.79,-1536.087438717,-1544.9503758331,-1553.839668327,-1426.989351486 -gdb_80708,OC1C2OC(C=O)C12O,2.3363,1.6,1.38445,3.1649,62.02,-0.2399,-0.0478,0.1921,979.3699,0.109809,-494.839242,-494.830932,-494.829988,-494.872125,30.691,-1471.7771788521,-1479.8940077671,-1488.190931765,-1369.1305116501 -gdb_80709,CC1C2CC(C=C2)C1=O,2.36281,1.92603,1.50532,2.7639,78.79,-0.2214,-0.0173,0.2041,967.3606,0.161378,-385.923003,-385.915607,-385.914662,-385.954524,29.996,-1933.6802786621,-1945.9267443061,-1956.595024815,-1804.2050916741 -gdb_80710,CC1C2NC(C=C2)C1=O,2.3906,1.94297,1.51641,2.0563,75.22,-0.2148,-0.0226,0.1923,945.4994,0.149948,-401.959029,-401.951711,-401.950767,-401.990555,29.321,-1807.682746552,-1819.088977645,-1829.164889658,-1684.588071076 -gdb_80711,CC1C2OC(C=C2)C1=O,2.42077,1.9557,1.52701,2.5357,71.25,-0.2266,-0.0287,0.1979,928.0508,0.136986,-421.840041,-421.832786,-421.831842,-421.871559,28.719,-1745.2876441551,-1755.844855571,-1765.327771579,-1628.92551274 -gdb_80712,CN1C2CC(C=C2)C1=O,2.55978,1.90497,1.50459,3.5052,75.62,-0.2303,-0.0117,0.2186,945.5799,0.150339,-401.980428,-401.973119,-401.972175,-402.012025,28.944,-1821.1108116431,-1832.5226903171,-1842.59860233,-1698.060689306 -gdb_80713,OC1C2CC(C=C2)C1=O,2.44558,1.96404,1.56071,2.2784,71.61,-0.2306,-0.0272,0.2035,909.7747,0.137985,-421.845906,-421.838877,-421.837933,-421.877081,28.541,-1748.9679844401,-1759.6670128901,-1769.149928898,-1632.3906174381 -gdb_80714,OC1C2NC(C=C2)C1=O,2.47266,1.97914,1.56944,1.1298,68.22,-0.2244,-0.0319,0.1925,889.0944,0.126499,-437.881859,-437.874901,-437.873956,-437.91305,27.884,-1622.9246441731,-1632.779045509,-1641.668338003,-1512.734691282 -gdb_80715,OC1C2OC(C=C2)C1=O,2.50014,1.99473,1.58115,1.4512,64.23,-0.2362,-0.0376,0.1986,871.6333,0.113551,-457.76206,-457.755154,-457.75421,-457.793255,27.287,-1560.0206319771,-1569.019111037,-1577.316035035,-1456.570753255 -gdb_80716,CC1C2C(CC#N)CN12,3.43013,1.00076,0.92925,3.7458,79.32,-0.2412,0.0297,0.2709,1310.852,0.15996,-382.036883,-382.028239,-382.027294,-382.070725,32.253,-1844.2658937431,-1855.7286006461,-1866.396881155,-1715.8869649781 -gdb_80717,CC1C2CC(CC#C)C12,3.3112,1.00298,0.92357,0.947,88.21,-0.2459,0.0578,0.3038,1362.5099,0.181758,-349.891512,-349.882379,-349.881435,-349.925473,35.26,-2050.252625592,-2063.1868411001,-2075.041741128,-1909.1936224641 -gdb_80718,CC1C2CC(CC#N)C12,3.31623,1.00538,0.92395,4.3174,83.08,-0.2657,0.0376,0.3033,1333.068,0.17159,-366.000798,-365.99205,-365.991106,-366.034585,33.115,-1970.226402822,-1982.5130290421,-1993.774933065,-1835.4355870951 -gdb_80719,CC1C2CC(CC#N)N12,2.88684,1.16117,1.03697,5.3732,79.38,-0.2386,0.0331,0.2717,1225.3507,0.159851,-382.035796,-382.027229,-382.026285,-382.069423,32.298,-1843.5837914601,-1855.0948165561,-1865.763724574,-1715.06994826 -gdb_80720,CC1C2CN(CC#N)C12,3.59358,1.01723,0.93245,4.6497,80.37,-0.2249,0.0242,0.2491,1302.5893,0.159272,-382.029897,-382.021188,-382.020244,-382.063823,32.395,-1839.882115869,-1851.3040346871,-1861.972942705,-1711.5558978601 -gdb_80721,CC1C2OC(CC#C)C12,3.07802,1.08587,0.99762,1.3797,80.64,-0.2388,0.049,0.2879,1272.6189,0.157673,-385.811285,-385.802449,-385.801504,-385.845044,33.642,-1863.5762282,-1874.9190808841,-1885.587361393,-1735.505406354 -gdb_80722,CC1C2OC(CC#N)C12,3.09547,1.08832,0.99699,3.3749,75.69,-0.2537,0.0279,0.2816,1244.724,0.14741,-401.919267,-401.910801,-401.909857,-401.95288,31.547,-1782.7317336941,-1793.417584455,-1803.493496468,-1660.946669501 -gdb_80723,CN1C2CC(CC#N)C12,3.5201,1.00744,0.93451,3.1158,79.85,-0.2448,0.0334,0.2782,1298.5024,0.159586,-382.033003,-382.024389,-382.023444,-382.066778,32.231,-1841.831158823,-1853.312690996,-1863.980971505,-1713.410186955 -gdb_80724,OC1C2CC(CC#C)C12,3.49609,1.02278,0.94377,1.8343,80.93,-0.2446,0.0538,0.2984,1297.5695,0.158386,-385.819052,-385.810287,-385.809342,-385.852587,33.82,-1868.450090603,-1879.837496426,-1890.505776935,-1740.238706741 -gdb_80725,OC1C2CC(CC#N)C12,3.46767,1.04352,0.96002,5.0592,75.74,-0.2645,0.0399,0.3044,1254.3068,0.148139,-401.929897,-401.921493,-401.920549,-401.963268,31.72,-1789.402154364,-1800.1269106831,-1810.202822696,-1667.4652329931 -gdb_80726,OC1C2CN(CC#C)C12,2.65376,1.54891,1.1773,1.2964,77.32,-0.2086,0.0295,0.2381,1073.5159,0.14612,-401.849035,-401.840358,-401.839414,-401.882568,33.067,-1738.660521606,-1749.213967968,-1759.289879981,-1616.8252566931 -gdb_80727,OC1C2CN(CC#N)C12,3.70769,1.06219,0.97515,5.3588,73.03,-0.2285,0.0257,0.2542,1219.4392,0.136015,-417.957358,-417.94907,-417.948125,-417.990704,30.901,-1658.030007669,-1667.938374779,-1677.420663278,-1542.45477254 -gdb_80728,OC1C2NC(CC#N)C12,3.57495,1.06621,0.99919,4.5076,71.89,-0.241,0.0311,0.2721,1207.8332,0.137068,-417.965922,-417.957925,-417.956981,-417.998933,30.518,-1663.403994745,-1673.4949669741,-1682.977882982,-1547.618544101 -gdb_80729,OC1C2OC(CC#C)C12,3.29797,1.09454,1.02311,1.5183,73.01,-0.2405,0.0452,0.2857,1209.6125,0.134306,-421.736932,-421.728521,-421.727577,-421.770241,32.09,-1680.5858186741,-1690.417629686,-1699.900545694,-1565.347555878 -gdb_80730,OC1C2OC(CC#N)C12,3.31016,1.10157,1.025,3.7917,68.1,-0.2568,0.0248,0.2817,1179.5026,0.123911,-437.844704,-437.8366,-437.835656,-437.877925,30.114,-1599.6095472781,-1608.7448233,-1617.634743303,-1490.693437657 -gdb_80731,CC1C2CC(CC12)C#C,3.58839,1.02839,1.02642,0.8611,88.51,-0.2552,0.0548,0.31,1291.0634,0.182996,-349.924172,-349.915168,-349.914224,-349.957999,34.536,-2070.747069532,-2083.7622337011,-2095.617133729,-1929.603980198 -gdb_80732,CC1C2CC(CC12)C#N,3.5869,1.03303,1.03216,4.3526,82.95,-0.28,0.0359,0.3159,1259.6999,0.172856,-366.033371,-366.024742,-366.023797,-366.067045,32.37,-1990.666253479,-2003.0275532701,-2014.288829784,-1855.8045292351 -gdb_80733,CC1C2CC(CN12)C#N,3.7136,1.06585,1.05701,4.271,79.64,-0.2397,0.0297,0.2694,1215.2667,0.160862,-382.069755,-382.061267,-382.060322,-382.103365,31.587,-1864.893369591,-1876.4539678981,-1887.122248407,-1736.3688587381 -gdb_80734,CC1C2CC(NC12)C#N,4.08369,1.09265,1.07315,3.1001,79.35,-0.2314,0.0276,0.259,1193.3154,0.161151,-382.070137,-382.061775,-382.060831,-382.103257,31.812,-1865.133078029,-1876.7727424701,-1887.441650488,-1736.301087766 -gdb_80735,CC1C2CC(OC12)C#C,4.14246,1.1061,1.08568,1.5119,80.72,-0.2417,0.0357,0.2775,1195.0998,0.158814,-385.841323,-385.83279,-385.831846,-385.874569,32.748,-1882.425343542,-1893.9583314531,-1904.627239471,-1754.0326095791 -gdb_80736,CC1C2CC(OC12)C#N,4.14854,1.11098,1.08934,4.1495,75.44,-0.2626,0.0159,0.2786,1167.1647,0.14844,-401.948373,-401.940157,-401.939212,-401.981522,30.742,-1800.9960106481,-1811.8387386591,-1821.914023163,-1678.919782279 -gdb_80737,CC1C2OC(OC12)C#C,4.41275,1.15186,1.13671,1.242,73.67,-0.248,0.0273,0.2752,1129.3463,0.134372,-421.761011,-421.752652,-421.751708,-421.794187,31.267,-1695.6956078851,-1705.560049365,-1715.042965373,-1580.373886392 -gdb_80738,CC1C2OC(OC12)C#N,4.41754,1.15904,1.14388,3.788,68.51,-0.2722,0.0081,0.2803,1100.7172,0.123978,-437.865781,-437.857764,-437.85682,-437.89875,29.316,-1612.8355544711,-1622.025423776,-1630.9153437791,-1503.761312582 -gdb_80739,CN1C2CC(CC12)C#N,3.78673,1.06126,1.04507,3.1898,79.67,-0.2364,0.0299,0.2663,1215.8401,0.160659,-382.066286,-382.057745,-382.0568,-382.100005,31.556,-1862.71654087,-1874.2438812001,-1884.912161709,-1734.260428498 -gdb_80740,OC1C2CC(CC12)C#C,3.6202,1.07534,1.06928,1.8403,80.91,-0.2522,0.057,0.3091,1211.5615,0.159702,-385.851155,-385.842726,-385.841781,-385.88396,33.055,-1888.5950120301,-1900.1932608771,-1910.861541386,-1759.9255465981 -gdb_80741,OC1C2CC(CC12)C#N,3.99292,1.10213,1.07839,4.3983,74.79,-0.2656,0.0352,0.3007,1157.9092,0.149532,-401.957091,-401.949101,-401.948157,-401.989947,30.676,-1806.4666341101,-1817.4511791551,-1827.527091168,-1684.206545604 -gdb_80742,OC1C2CC(NC12)C#N,4.11295,1.13693,1.11655,1.5517,71.55,-0.2427,0.0181,0.2607,1112.6931,0.138232,-417.996576,-417.988907,-417.987963,-418.028928,29.739,-1682.639655631,-1692.9364508121,-1702.41936682,-1566.440676556 -gdb_80743,OC1C2CC(OC12)C#C,4.18268,1.14781,1.12587,1.5889,72.94,-0.2421,0.026,0.2681,1118.0437,0.135639,-421.765977,-421.757998,-421.757054,-421.798604,31.029,-1698.8118175791,-1708.9147124791,-1718.397628487,-1583.145593645 -gdb_80744,OC1C2CC(OC12)C#N,4.19088,1.15242,1.12938,2.5092,67.77,-0.2611,0.0063,0.2675,1091.2008,0.125138,-437.872066,-437.864344,-437.8634,-437.904641,29.172,-1616.7794485361,-1626.1544329961,-1635.044352999,-1507.457968101 -gdb_80745,OC1C2OC(OC12)C#C,4.49599,1.18149,1.1634,2.1786,66,-0.2382,0.0181,0.2563,1063.1897,0.111099,-457.680335,-457.672518,-457.671574,-457.712826,29.658,-1508.7374589521,-1517.1642773131,-1525.4612013111,-1406.100831894 -gdb_80746,OC1C2OC(OC12)C#N,4.50377,1.1877,1.16934,2.2244,60.97,-0.2586,-0.0016,0.257,1036.0741,0.100547,-473.783925,-473.776383,-473.775438,-473.816316,27.826,-1425.1369449181,-1432.847148001,-1440.550448485,-1328.814940927 -gdb_80747,CC1C2CC(CC12)C=O,3.23207,1.05315,1.01514,2.9742,82.51,-0.2463,-0.0181,0.2282,1282.2202,0.183,-387.102704,-387.093756,-387.092812,-387.137276,33.141,-2046.1016535571,-2059.1513307211,-2071.006230749,-1905.1700347561 -gdb_80748,CC1C2CC(CN12)C=O,3.4756,1.03792,1.0119,2.3841,79.61,-0.2298,-0.0241,0.2057,1266.1994,0.171167,-403.140407,-403.13166,-403.130715,-403.174412,32.399,-1921.15645404,-1933.4430802601,-1944.704356774,-1786.2464116031 -gdb_80749,CC1C2CC(OC12)C=O,3.75294,1.17728,1.13626,2.9932,75.17,-0.2343,-0.0234,0.2109,1152.8029,0.158766,-423.020513,-423.012088,-423.011144,-423.053942,31.445,-1858.1928284891,-1869.7929598631,-1880.461867881,-1729.6589050011 -gdb_80750,CC1C2CN(CC12)C=O,3.0131,1.21027,1.15469,4.1271,79.75,-0.2356,0.0267,0.2623,1170.6927,0.172599,-403.175087,-403.166565,-403.16562,-403.208573,31.909,-1942.9184661601,-1955.3462819051,-1966.607558419,-1807.682746552 -gdb_80751,CC1C2OC(OC12)C=O,4.33353,1.07235,1.06198,3.5224,69.01,-0.2376,-0.037,0.2006,1177.3282,0.13415,-458.940314,-458.931828,-458.930884,-458.974239,30.412,-1671.5340013491,-1681.3181216771,-1690.801037685,-1556.4262604251 -gdb_80752,CN1C2CC(CC12)C=O,3.53285,1.02145,1.01442,1.6881,79.77,-0.226,-0.0233,0.2027,1266.2005,0.170941,-403.136742,-403.127944,-403.127,-403.170921,32.35,-1918.8566335551,-1931.1112568161,-1942.373160839,-1784.0557776841 -gdb_80753,CN1C2CN(CC12)C=O,3.18035,1.21487,1.17364,3.0823,76.58,-0.2312,0.0218,0.253,1136.1155,0.160535,-419.207472,-419.199076,-419.198131,-419.240918,31.057,-1814.636173781,-1826.253875407,-1836.922155916,-1685.75272778 -gdb_80754,OC1C2CC(CC12)C=O,3.3701,1.06285,1.03411,3.7045,75.69,-0.2422,-0.0161,0.2261,1226.7435,0.159638,-423.029545,-423.021132,-423.020188,-423.062991,31.764,-1863.8604897771,-1875.4681512591,-1886.137059277,-1735.3372339421 -gdb_80755,OC1C2CC(OC12)C=O,3.78031,1.22561,1.1856,1.8421,67.44,-0.2425,-0.0299,0.2126,1073.7798,0.135567,-458.944915,-458.937024,-458.936079,-458.97769,29.804,-1674.4211702581,-1684.5786584411,-1694.0609469401,-1558.591793984 -gdb_80756,OC1C2CN(CC12)C=O,3.15836,1.22609,1.18365,3.67,72.43,-0.247,0.0134,0.2604,1111.5044,0.149045,-439.09708,-439.088962,-439.088018,-439.130006,30.57,-1757.6351387481,-1768.538735132,-1778.614647145,-1635.1629522 -gdb_80757,OC1C2OC(OC12)C=O,4.44126,1.09983,1.08095,2.8484,61.5,-0.2445,-0.0452,0.1993,1111.7417,0.110797,-494.858892,-494.850936,-494.849991,-494.892125,28.874,-1484.1077307021,-1492.446697803,-1500.742994292,-1381.68069165 -gdb_80758,CC1C2C(CC=O)CN12,3.19624,0.97872,0.89937,2.183,79.57,-0.233,-0.0258,0.2072,1361.8792,0.169949,-403.106132,-403.097063,-403.096119,-403.141002,33.202,-1899.6485830651,-1911.7331513871,-1922.99505541,-1765.2813359131 -gdb_80759,CC1C2C(CN12)NC=O,3.60786,0.96443,0.8775,1.9984,77.71,-0.233,0.0257,0.2587,1366.1011,0.159601,-419.182784,-419.17401,-419.173066,-419.217084,32.377,-1799.1442315891,-1810.5247348131,-1821.193642831,-1670.7966782741 -gdb_80760,CC1C2C(CN12)OC=N,4.75703,0.8378,0.81325,4.3612,79.08,-0.2345,0.0213,0.2557,1467.239,0.158596,-419.14987,-419.14092,-419.139976,-419.185757,32.405,-1778.4904003631,-1789.7604620031,-1800.429370021,-1651.1387038311 -gdb_80761,CC1C2C(CN12)OC=O,4.63287,0.83939,0.81023,4.4287,74.3,-0.2434,0.0031,0.2465,1440.0719,0.146506,-439.053455,-439.044795,-439.043851,-439.087767,31.36,-1730.260058623,-1740.8235451291,-1750.8994571421,-1608.657599549 -gdb_80762,CC1C2CC(CC=O)C12,3.07483,0.98764,0.90247,2.9239,83.28,-0.2443,-0.0186,0.2257,1378.8636,0.181636,-387.069133,-387.05999,-387.059046,-387.103876,34.029,-2025.0355489181,-2037.9628618271,-2049.817761855,-1884.2112341561 -gdb_80763,CC1C2CC(CC=O)N12,2.68662,1.27653,1.06766,3.3151,78.95,-0.2304,-0.0197,0.2107,1199.0494,0.170159,-403.106587,-403.097686,-403.096742,-403.14096,33.114,-1899.9340996601,-1912.1240894941,-1923.385993517,-1765.2549805351 -gdb_80764,CC1C2CC(NC=O)C12,3.40838,1.02933,0.91561,3.8755,81.13,-0.2464,0.0314,0.2778,1330.996,0.17164,-403.14643,-403.137601,-403.136657,-403.180695,33.15,-1924.935940747,-1937.1711112291,-1948.433015252,-1790.1890506501 -gdb_80765,CC1C2CC(OC=N)C12,3.26293,1.04847,0.92138,3.3821,82.28,-0.2555,0.0259,0.2813,1338.1425,0.170768,-403.116788,-403.10784,-403.106896,-403.151276,33.122,-1906.3353189691,-1918.4958158801,-1929.757719903,-1771.7283633791 -gdb_80766,CC1C2CC(OC=O)C12,3.26656,1.03224,0.90847,4.1358,77.61,-0.2685,0.0112,0.2797,1325.4796,0.158651,-423.02046,-423.011752,-423.010807,-423.054646,32.076,-1858.1595705121,-1869.5821168391,-1880.250397348,-1730.1006713371 -gdb_80767,CC1C2CN(CC=O)C12,3.44955,0.95487,0.86839,3.1467,80.44,-0.2155,-0.0219,0.1936,1388.2885,0.169262,-403.102683,-403.093571,-403.092627,-403.137385,33.412,-1897.4843045241,-1909.5418899591,-1920.803793982,-1763.01163586 -gdb_80768,CC1C2OC(CC=O)C12,3.17099,1.04495,0.94201,3.9576,76.18,-0.244,-0.0211,0.223,1302.8768,0.157388,-422.988469,-422.979622,-422.978678,-423.022857,32.508,-1838.0849300931,-1849.420252669,-1860.089160687,-1710.152787736 -gdb_80769,CN1C2CC(CC=O)C12,3.282,0.97954,0.90764,1.981,80.21,-0.2363,-0.0224,0.2139,1349.9416,0.169623,-403.102005,-403.092999,-403.092055,-403.136698,33.151,-1897.0588534221,-1909.1829548111,-1920.444858834,-1762.5805371771 -gdb_80770,CN1C2CC(NC=O)C12,3.59393,1.03267,0.92792,3.0731,77.94,-0.2382,0.0265,0.2647,1296.2336,0.159683,-419.178295,-419.169629,-419.168685,-419.212493,32.246,-1796.327343688,-1807.775617884,-1818.444525902,-1667.915784455 -gdb_80771,OC1C2CC(CC=O)C12,2.62608,1.46301,1.25549,3.438,74.86,-0.2313,-0.0428,0.1885,1072.5681,0.159116,-422.99328,-422.984894,-422.98395,-423.026498,31.903,-1841.1038758921,-1852.7284801171,-1863.397388135,-1712.437548005 -gdb_80772,OC1C2CC(NC=O)C12,3.48881,1.07695,0.95899,4.8637,73.82,-0.2417,0.0377,0.2793,1246.6171,0.148395,-439.076869,-439.068506,-439.067562,-439.110377,31.517,-1744.952554349,-1755.7024110281,-1765.778323041,-1622.8455780391 -gdb_80773,OC1C2CC(OC=N)C12,3.41337,1.10557,0.97595,4.1722,74.41,-0.2516,0.0147,0.2663,1241.7631,0.147377,-439.044302,-439.03579,-439.034846,-439.078167,31.663,-1724.5164687461,-1735.172826584,-1745.248738597,-1602.6335131491 -gdb_80774,OC1C2CC(OC=O)C12,3.47566,1.06595,0.94532,4.2613,69.94,-0.2602,0.0005,0.2607,1244.7695,0.135051,-458.947129,-458.93871,-458.937766,-458.981118,30.783,-1675.8104751841,-1685.636638615,-1695.119554623,-1560.742894836 -gdb_80775,OC1C2CN(CC=O)C12,3.56814,0.99275,0.90476,4.0982,73.11,-0.2191,-0.0185,0.2006,1305.4352,0.145891,-439.028905,-439.020192,-439.019248,-439.063057,31.964,-1714.8547126731,-1725.3849412021,-1735.460853215,-1593.151852159 -gdb_80776,OC1C2OC(CC=O)C12,3.29464,1.0874,0.98832,4.0244,68.5,-0.2461,-0.0253,0.2207,1219.2993,0.134039,-458.913972,-458.905572,-458.904628,-458.947924,30.917,-1655.0041592711,-1664.842245373,-1674.325161381,-1539.91336109 -gdb_80777,CC1C2CC1(C#C)C2=O,1.98114,1.78448,1.16148,3.0958,81.09,-0.2365,0.0046,0.2411,1101.1903,0.134482,-384.625792,-384.617385,-384.61644,-384.658596,32.213,-1747.5203211771,-1757.3552697341,-1766.837558233,-1632.2211900081 -gdb_80778,CC1C2CC1(C#N)C2=O,1.97765,1.79939,1.16744,5.1736,75.45,-0.264,-0.0146,0.2494,1076.5248,0.124272,-400.730625,-400.722583,-400.721639,-400.76325,30.095,-1664.69980083,-1673.8746099191,-1682.764529922,-1555.6657195171 -gdb_80779,CC1C2NC1(C#C)C2=O,1.99252,1.84358,1.15598,1.8767,78.19,-0.2444,-0.0056,0.2388,1080.2573,0.122868,-400.661215,-400.652917,-400.651973,-400.693928,31.472,-1621.1444011401,-1630.1585679251,-1639.048487928,-1512.1655406191 -gdb_80780,CC1C2NC1(C#N)C2=O,1.99235,1.85455,1.16158,4.3208,72.63,-0.2726,-0.0263,0.2463,1056.3552,0.112529,-416.763873,-416.755933,-416.754988,-416.796404,29.424,-1536.959048718,-1545.3086834721,-1553.604979961,-1434.243355526 -gdb_80781,CC1C2OC1(C#C)C2=O,2.02217,1.85058,1.16398,2.8975,74.26,-0.2524,-0.0218,0.2306,1062.0992,0.109523,-420.533454,-420.525164,-420.52422,-420.566202,31.107,-1553.2441622861,-1561.3747963991,-1569.671720397,-1451.024828713 -gdb_80782,CC1C2OC1(C#N)C2=O,2.02694,1.85611,1.16933,4.7799,68.71,-0.2819,-0.0438,0.2381,1038.8444,0.099098,-436.634062,-436.626112,-436.625168,-436.666649,29.105,-1467.772416414,-1475.227223334,-1482.931151327,-1371.829427859 -gdb_80783,CN1C2CC1(C#C)C2=O,2.30635,1.4963,1.44502,1.813,78.43,-0.2442,-0.004,0.2402,1024.016,0.122075,-400.655355,-400.646994,-400.64605,-400.688091,31.625,-1617.4671984,-1626.4418321181,-1635.331752121,-1508.502770586 -gdb_80784,CN1C2CC1(C#N)C2=O,2.30511,1.50669,1.44916,4.2159,72.82,-0.2712,-0.0245,0.2466,1000.4338,0.111748,-416.758094,-416.750089,-416.749145,-416.790648,29.584,-1533.3326742071,-1541.6415208761,-1549.938444874,-1430.631413722 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-gdb_80833,CC1C2CC1(N)C(=O)O2,2.58229,1.69774,1.32072,4.202,71.29,-0.2453,0.0141,0.2594,1014.2072,0.148546,-439.100533,-439.092391,-439.091446,-439.132842,31.646,-1759.801927325,-1770.6904634931,-1780.7657479971,-1636.942567724 -gdb_80834,CC1C2CC1(O)C(=N)O2,2.6005,1.70717,1.33167,2.1955,73.05,-0.2589,0.0258,0.2847,1010.5495,0.148353,-439.081974,-439.074079,-439.073135,-439.113915,31.415,-1748.1559877941,-1759.199518685,-1769.275430698,-1625.0657048811 -gdb_80835,CC1C2CC1(O)C(=O)C2,2.49032,1.70158,1.30805,2.5772,75.44,-0.2448,-0.0149,0.2298,1035.2147,0.159626,-423.042619,-423.03455,-423.033605,-423.074737,32.17,-1872.0645424431,-1883.8880670211,-1894.5563475301,-1742.7079546561 -gdb_80836,CC1C2CC1(O)C(=O)N2,2.63231,1.68507,1.30776,3.353,71.73,-0.2492,0.0159,0.2652,1014.1149,0.148311,-439.10001,-439.091988,-439.091044,-439.132002,31.87,-1759.4737401181,-1770.4375773661,-1780.5134893791,-1636.415460164 -gdb_80837,CC1C2CC1(O)C(=O)O2,2.61205,1.70589,1.33454,3.2857,67.79,-0.2698,0.007,0.2768,992.5271,0.136185,-458.982073,-458.974293,-458.973349,-459.013989,30.447,-1697.7381496801,-1707.965291362,-1717.4482073701,-1581.369743175 -gdb_80838,CC1N2CC1(C)C(=O)C2,2.45089,1.7042,1.29103,2.1459,78.62,-0.2144,-0.0096,0.2048,1061.1507,0.171167,-403.140231,-403.131766,-403.130822,-403.172825,33.011,-1921.0460124561,-1933.5095962141,-1944.771500237,-1785.25055482 -gdb_80839,CC1N2CC1(O)C(=O)C2,2.54916,1.72449,1.31996,1.1478,71.98,-0.2281,-0.023,0.2051,1009.9911,0.148097,-439.069556,-439.061655,-439.060711,-439.101551,31.257,-1740.363581032,-1751.403346869,-1761.4792588821,-1617.307183605 -gdb_80840,CN1C2CC1(C)C(=O)C2,2.45773,1.74145,1.32774,3.2466,79.11,-0.2141,-0.0063,0.2079,1045.5625,0.170403,-403.139716,-403.131188,-403.130244,-403.172322,33.345,-1920.7228453211,-1933.1468960121,-1944.408800035,-1784.934917793 -gdb_80841,NC12CC(OC1=O)C2O,2.10464,1.84445,1.68809,3.1469,63.82,-0.2432,0.0011,0.2442,919.3611,0.125215,-475.030115,-475.022366,-475.021422,-475.062108,30.144,-1579.2807657141,-1588.638179922,-1597.528099925,-1469.338051369 -gdb_80842,OC1C2CC1(O)C(=N)O2,2.66326,1.74987,1.3475,0.745,65.69,-0.26,0.0187,0.2787,954.913,0.124808,-475.00687,-474.999299,-474.998355,-475.038479,30.099,-1564.6943190091,-1574.1634298191,-1583.0533498221,-1454.510641208 -gdb_80843,OC1C2CC1(O)C(=O)C2,2.55808,1.74147,1.3206,1.1906,68.18,-0.2481,-0.0216,0.2266,980.0182,0.136109,-458.968169,-458.960432,-458.959487,-458.999965,30.842,-1689.0132645441,-1699.2673891131,-1708.7496776121,-1572.569556959 -gdb_80844,OC1C2CC1(O)C(=O)N2,2.69283,1.72375,1.32424,2.04,64.43,-0.2541,0.0126,0.2666,958.4395,0.124708,-475.026105,-475.018322,-475.017378,-475.057885,30.682,-1576.7644546241,-1586.100533526,-1594.990453529,-1466.688080862 -gdb_80845,OC1C2CC1(O)C(=O)O2,2.6756,1.74644,1.34941,2.2554,60.6,-0.2693,-0.0002,0.2691,937.5812,0.112619,-494.906684,-494.899213,-494.898269,-494.938289,29.153,-1514.0976408301,-1522.740949796,-1531.0378737941,-1410.649017126 -gdb_80846,CC1=CC2CC1(C)C2O,2.03253,1.67974,1.54173,1.6344,83.51,-0.2235,0.0122,0.2357,1061.3161,0.182259,-387.074148,-387.065456,-387.064512,-387.106701,34.772,-2028.182506553,-2041.3928260211,-2053.247726049,-1885.9839470811 -gdb_80847,CC1=CC2CC1(O)C2O,2.0788,1.69304,1.57458,1.3392,76.12,-0.2294,0.0085,0.2379,1013.3346,0.158552,-423.000474,-422.991946,-422.991002,-423.033008,33.669,-1845.6181756381,-1857.1536735851,-1867.822581603,-1716.5226315951 -gdb_80848,CC1=CC2NC1(C)C2O,2.05295,1.69023,1.54551,0.8796,79.9,-0.2267,0.0068,0.2334,1042.4463,0.170689,-403.11087,-403.102243,-403.101299,-403.143465,34.09,-1902.621720707,-1914.983648007,-1926.24555203,-1766.82689058 -gdb_80849,CC1=CC2OC1(C)C2O,2.06395,1.71016,1.54979,2.0202,75.87,-0.2368,-0.002,0.2349,1025.0129,0.15784,-422.994733,-422.986172,-422.985228,-423.027306,33.536,-1842.0156464691,-1853.530436619,-1864.199344637,-1712.944575277 -gdb_80850,CC1C2CC1(C)C(C)=C2,2.48128,1.5532,1.23008,0.3802,91.12,-0.2096,0.028,0.2376,1162.2989,0.20523,-351.140516,-351.131309,-351.130365,-351.173547,36.541,-2206.162256714,-2220.8271420441,-2233.868034082,-2051.148708444 -gdb_80851,CC1C2CC1(O)C(C)=C2,2.55144,1.57583,1.25428,1.1148,83.94,-0.2153,0.0235,0.2389,1112.9482,0.18156,-387.067655,-387.058591,-387.057647,-387.100686,35.459,-2024.1080906161,-2037.084976736,-2048.939876764,-1882.2094804461 -gdb_80852,CC1C2OC1(C)C(C)=C2,2.60612,1.57025,1.25438,1.8276,83.44,-0.2215,0.0139,0.2353,1117.7508,0.180867,-387.064012,-387.054991,-387.054047,-387.096921,35.293,-2021.822075329,-2034.825944336,-2046.680844364,-1879.846909061 -gdb_80853,NC1=NC2CC1(O)C2O,2.11208,1.79161,1.64435,2.8202,68.49,-0.2243,0.0237,0.248,946.458,0.13683,-455.121882,-455.11381,-455.112866,-455.153831,32.243,-1624.594445622,-1634.637727167,-1644.120643175,-1507.886556748 -gdb_80854,CC12CC(CC1O)C2O,2.14576,1.71145,1.44932,1.7046,77.81,-0.2541,0.0759,0.33,1045.1653,0.182817,-424.220209,-424.211399,-424.210455,-424.252808,35.031,-1983.1612458391,-1996.2968917361,-2008.1517917641,-1840.7355281091 -gdb_80855,CC12OC(CC1O)C2O,2.24868,1.73391,1.46284,2.8756,70.41,-0.2421,0.0608,0.3029,1002.3643,0.158943,-460.146549,-460.13812,-460.137175,-460.178956,33.267,-1800.6057000501,-1812.2026938791,-1822.8709743881,-1671.1744386921 -gdb_80856,CC1C2CC(C)C1(C)O2,1.80479,1.73741,1.59259,1.6521,84.38,-0.2367,0.0794,0.3161,1097.634,0.205746,-388.286739,-388.277632,-388.276688,-388.31964,36.178,-2161.2426524581,-2175.9696611791,-2189.010553217,-2005.8915043461 -gdb_80857,CC1C2CC(O)C1(C)O2,1.82799,1.8145,1.65904,1.6474,77.52,-0.2393,0.0673,0.3066,1035.6635,0.182037,-424.214661,-424.205749,-424.204804,-424.247406,35.027,-1979.679825907,-1992.7514658861,-2004.6057384051,-1837.3457244911 -gdb_80858,CC1C2CC1(C)C(C)C2,2.14367,1.60589,1.31784,0.0954,91.99,-0.2719,0.0852,0.3571,1172.5986,0.229959,-352.362946,-352.353715,-352.35277,-352.395836,37.379,-2345.3964636701,-2361.8233942721,-2376.049650811,-2176.923474859 -gdb_80859,CC1C2CC1(C)C(C)O2,2.20808,1.62854,1.34945,1.6583,84.99,-0.2304,0.0805,0.3109,1125.3981,0.205569,-388.283838,-388.274747,-388.273803,-388.316705,36.16,-2159.4222488491,-2174.1592977141,-2187.200189752,-2004.0497654311 -gdb_80860,CC1C2CC1(C)C(O)C2,2.15123,1.65961,1.36114,1.1667,85.07,-0.2563,0.0809,0.3372,1113.2711,0.206342,-388.289907,-388.280863,-388.279919,-388.322693,36.231,-2163.2306009701,-2177.9971427581,-2191.038034796,-2007.8072893231 -gdb_80861,CC1C2CC1(O)C(C)C2,2.20339,1.63229,1.34148,1.2074,84.75,-0.2477,0.0725,0.3202,1122.2589,0.20622,-388.290511,-388.281416,-388.280472,-388.323388,36.332,-2163.609616406,-2178.3441552351,-2191.385047273,-2008.2434080781 -gdb_80862,CC1C2CC1(O)C(C)O2,2.27022,1.64857,1.37304,1.2881,77.86,-0.2357,0.0616,0.2973,1076.7768,0.181856,-424.208855,-424.199933,-424.198988,-424.241667,35.074,-1976.0365086531,-1989.1018735421,-2000.956146061,-1833.7444503401 -gdb_80863,CC1C2CC1(O)C(O)C2,2.21347,1.68297,1.38564,2.1652,77.7,-0.2438,0.068,0.3117,1063.7071,0.1831,-424.218622,-424.209959,-424.209015,-424.251113,34.798,-1982.1653890561,-1995.3932787761,-2007.2481788041,-1839.671900354 -gdb_80864,CC1CC2CC1(C)C2O,2.09352,1.6503,1.40702,1.4648,84.35,-0.247,0.0678,0.3148,1106.8198,0.206627,-388.293274,-388.284314,-388.28337,-388.325946,36.111,-2165.3434237731,-2180.1626763171,-2193.203568355,-2009.8485761001 -gdb_80865,CC1CC2CC1(O)C2O,2.16723,1.65117,1.43108,1.2372,77.06,-0.2387,0.068,0.3067,1058.9518,0.183036,-424.220056,-424.211334,-424.21039,-424.25254,34.968,-1983.0652369621,-1996.2561036511,-2008.1110036791,-1840.5673556971 -gdb_80866,CC1CC2OC1(C)C2O,2.18082,1.69253,1.44591,1.7334,77.61,-0.2422,0.0684,0.3106,1057.9358,0.182126,-424.219184,-424.21032,-424.209376,-424.251908,34.897,-1982.5180491141,-1995.6198095251,-2007.4747095531,-1840.170770009 -gdb_80867,CC1N2CC1(O)C(O)C2,2.24938,1.7087,1.40349,2.4365,74.1,-0.2181,0.0608,0.2788,1037.4458,0.171528,-440.246848,-440.238298,-440.237354,-440.279337,33.94,-1851.273286746,-1863.68290473,-1874.944808753,-1715.155916993 -gdb_80868,CC1OC2CC1(C)C2O,2.13517,1.72696,1.45709,1.5282,77.42,-0.241,0.0825,0.3235,1052.1089,0.182651,-424.217169,-424.208576,-424.207632,-424.249586,34.413,-1981.2536184791,-1994.525433829,-2006.380333857,-1838.7136941111 -gdb_80869,CC1OC2CC1(O)C2O,2.19051,1.73582,1.48139,2.4037,70.16,-0.2452,0.0601,0.3053,1005.4438,0.158921,-460.140004,-460.131654,-460.13071,-460.172194,33.336,-1796.4986536451,-1808.1452206851,-1818.814128703,-1666.9312228341 -gdb_80870,OC1C2CC1(O)C(O)C2,2.29127,1.73471,1.39416,2.945,70.19,-0.2476,0.0618,0.3094,1006.3852,0.159836,-460.144983,-460.136753,-460.135809,-460.177046,33.25,-1799.6230209561,-1811.344889076,-1822.013797094,-1669.9758965021 -gdb_80871,CC12CC(C1O)N1CC21,2.55383,1.75848,1.45108,1.3325,77.88,-0.221,0.0696,0.2905,996.235,0.172022,-403.086018,-403.078196,-403.077252,-403.117568,32.258,-1887.0268670391,-1899.8939390841,-1911.155843107,-1750.5762900071 -gdb_80872,CC12CC(C3CC13)C2O,2.18328,1.88465,1.52587,1.4388,80.93,-0.2442,0.0759,0.3201,1007.6607,0.184351,-387.057105,-387.049384,-387.04844,-387.088539,32.623,-2017.487870666,-2031.3075013731,-2043.162401401,-1874.5871286231 -gdb_80873,CC12CC(C3CN13)C2O,2.19954,1.96818,1.61543,2.0227,77.68,-0.2371,0.0878,0.325,965.216,0.172583,-403.098978,-403.091433,-403.090489,-403.130284,31.668,-1895.1593836791,-1908.2002757171,-1919.46217974,-1758.5556944511 -gdb_80874,CC12CC(C3NC13)C2O,2.23074,1.90286,1.54233,1.6463,77.76,-0.2209,0.0757,0.2966,982.9169,0.172348,-403.095999,-403.088164,-403.08722,-403.127632,32.217,-1893.290034368,-1906.1489487961,-1917.410852819,-1756.8915405831 -gdb_80875,CC12CC(C3OC13)C2O,2.24673,1.91882,1.55036,2.6406,73.59,-0.2468,0.0687,0.3156,963.071,0.159511,-422.979813,-422.972063,-422.971118,-423.011423,31.509,-1832.653212189,-1844.6769121381,-1855.345192647,-1702.97784983 -gdb_80876,CC12NC(C3NC13)C2O,2.24176,1.9365,1.54556,2.8894,74.76,-0.2122,0.0698,0.282,963.9832,0.160486,-419.128181,-419.120387,-419.119443,-419.15985,31.624,-1764.880357662,-1776.875819706,-1787.544727724,-1634.881828168 -gdb_80877,CC12NC(C3OC13)C2O,2.25446,1.95501,1.55581,3.8036,70.55,-0.2332,0.0624,0.2956,943.871,0.147712,-439.011585,-439.003898,-439.002954,-439.043201,30.871,-1703.9862567931,-1715.160309556,-1725.236221569,-1580.692033455 -gdb_80878,CC12OC(C3CC13)C2O,2.26458,1.95701,1.54393,1.755,74.18,-0.2501,0.0673,0.3174,964.0405,0.159397,-422.983953,-422.97613,-422.975186,-423.015651,31.699,-1835.2510994491,-1847.228991241,-1857.897899259,-1705.630957882 -gdb_80879,CC12OC(C3NC13)C2O,2.27311,1.97353,1.55206,2.9657,70.74,-0.2247,0.0609,0.2856,944.2266,0.147723,-439.015435,-439.007686,-439.006742,-439.047146,30.987,-1706.4021664431,-1717.537313648,-1727.613225661,-1583.1675564601 -gdb_80880,CC12OC(C3OC13)C2O,2.28373,1.99328,1.56292,3.5044,66.64,-0.2429,0.0526,0.2955,924.3148,0.134865,-458.897796,-458.890113,-458.889169,-458.929521,30.263,-1644.8535736871,-1655.1415837421,-1664.62449975,-1528.3653129631 -gdb_80881,CC1C2CC1(C)C1CC21,2.41009,1.69685,1.41659,0.1211,88.59,-0.2459,0.0926,0.3386,1077.9154,0.207432,-351.123617,-351.115469,-351.114525,-351.155417,34.209,-2195.5579821231,-2210.8873994841,-2223.928291522,-2039.7719702741 -gdb_80882,CC1C2CC1(C)C1CN21,2.45081,1.7286,1.42795,1.6353,85.18,-0.2222,0.0852,0.3074,1052.0857,0.195632,-367.161093,-367.153019,-367.152075,-367.192913,33.396,-2070.4703380631,-2084.9570108371,-2097.40490687,-1921.074250361 -gdb_80883,CC1C2CC1(C)C1NC21,2.4163,1.72823,1.43933,1.3805,85.14,-0.221,0.0891,0.3101,1050.8372,0.195906,-367.165703,-367.157686,-367.156742,-367.197431,33.415,-2073.3631545531,-2087.8855953401,-2100.333491373,-1923.9093360231 -gdb_80884,CC1C2CC1(C)C1OC21,2.42212,1.74492,1.44886,1.7681,80.86,-0.2487,0.0842,0.3329,1030.2041,0.183126,-387.050029,-387.042093,-387.041149,-387.081741,32.686,-2013.0476169821,-2026.7323332541,-2038.587233282,-1870.3213224411 -gdb_80885,CC1C2CC1(C)N1CC21,2.44174,1.7535,1.45315,1.3974,85.32,-0.2223,0.0915,0.3138,1043.5574,0.195475,-367.163127,-367.155043,-367.154099,-367.194939,33.487,-2071.746691369,-2086.2270890531,-2098.674985086,-1922.3455835951 -gdb_80886,CC1C2CC1(O)C1CC21,2.47448,1.71306,1.44257,1.3435,81.08,-0.2417,0.0714,0.313,1028.8426,0.183945,-387.050339,-387.042474,-387.04153,-387.081931,32.979,-2013.2421447721,-2026.9714141831,-2038.826314211,-1870.4405491511 -gdb_80887,CC1C2CC1(O)C1CN21,2.51243,1.74569,1.45309,2.0925,77.78,-0.2243,0.0645,0.2889,1003.6495,0.172073,-403.086714,-403.078919,-403.077974,-403.118321,32.201,-1887.463613303,-1900.3476280911,-1911.608904605,-1751.048804284 -gdb_80888,CC1C2CC1(O)C1NC21,2.47753,1.74605,1.46542,1.5429,77.64,-0.2241,0.0702,0.2944,1002.1164,0.17234,-403.092169,-403.084425,-403.083481,-403.123692,32.22,-1890.8866748981,-1903.8026926451,-1915.064596668,-1754.4191551231 -gdb_80889,CC1C2CC1(O)C1OC21,2.50566,1.75018,1.47557,2.4149,73.57,-0.2469,0.0679,0.3148,981.9347,0.159359,-422.974722,-422.966954,-422.96601,-423.006372,31.63,-1829.4585638701,-1841.4709686571,-1852.139876675,-1699.8083018711 -gdb_80890,CC1C2OC1(C)C1CC21,2.55482,1.72286,1.43766,1.5343,81.01,-0.2374,0.0956,0.333,1033.0612,0.183114,-387.049375,-387.041419,-387.040475,-387.081036,32.954,-2012.637226096,-2026.309392188,-2038.164292216,-1869.878928596 -gdb_80891,CC1C2OC1(C)C1NC21,2.55796,1.75298,1.4607,1.366,77.65,-0.2306,0.0819,0.3125,1006.6313,0.171516,-403.08996,-403.082121,-403.081177,-403.121569,32.185,-1889.5005075171,-1902.356911909,-1913.618815932,-1753.0869535161 -gdb_80892,CC1C2OC1(C)C1OC21,2.56138,1.76942,1.47035,0.4547,73.4,-0.2369,0.0724,0.3093,986.3617,0.158705,-422.97221,-422.964451,-422.963507,-423.003804,31.474,-1827.8822612621,-1839.90031363,-1850.569221648,-1698.196858759 -gdb_80893,CN1C2CC1(C)C1OC21,2.25264,1.90786,1.73097,1.5529,77.98,-0.2039,0.0837,0.2875,955.4423,0.170683,-403.081467,-403.073442,-403.072498,-403.113532,32.13,-1884.17107358,-1896.9107612981,-1908.172665321,-1748.0436636831 -gdb_80894,OC1C2CC1(O)C1CC21,2.60309,1.74221,1.47042,2.2097,73.76,-0.2441,0.0657,0.3098,970.6939,0.160479,-422.977351,-422.969807,-422.968863,-423.00862,31.672,-1831.1082850311,-1843.2612518341,-1853.930159852,-1701.218942103 -gdb_80895,OC1C2CC1(O)C1CN21,2.64479,1.77274,1.48208,2.367,70.43,-0.2243,0.0572,0.2816,945.8557,0.148622,-439.012431,-439.00497,-439.004026,-439.043678,30.898,-1704.5171294071,-1715.8329992041,-1725.908911217,-1580.9913552481 -gdb_80896,OC1C2CC1(O)C1NC21,2.61354,1.77181,1.49445,1.8918,70.24,-0.2274,0.0647,0.2921,944.2558,0.148973,-439.019074,-439.011653,-439.010708,-439.050281,30.908,-1708.6856716941,-1720.026641851,-1730.101926355,-1585.134797175 -gdb_80897,OC1C2CC1(O)C1OC21,2.61593,1.78983,1.50499,2.3935,66.09,-0.2545,0.06,0.3145,924.1427,0.136176,-458.902506,-458.89518,-458.894236,-458.933672,30.166,-1647.8091410771,-1658.321171845,-1667.804087853,-1530.9701028221 -gdb_80898,CC1(C)C2CC1(C)C2O,1.99334,1.62957,1.42789,1.2413,86.55,-0.2523,0.0783,0.3306,1123.9636,0.203952,-388.241784,-388.231843,-388.230899,-388.275719,38.514,-2133.0329853631,-2147.2366515781,-2160.277543616,-1978.3306815571 -gdb_80899,CC1(C)C2CC1(O)C2O,2.03368,1.66134,1.42834,1.8473,79,-0.2484,0.0676,0.316,1079.1677,0.180356,-424.169687,-424.159916,-424.158972,-424.203889,37.351,-1951.4582361411,-1963.9908458891,-1975.845745917,-1810.0384153381 -gdb_80900,CC1(C)C2OC1(C)C2O,2.03079,1.68108,1.40669,1.4677,79.22,-0.2374,0.0641,0.3015,1088.9786,0.17929,-424.165091,-424.155347,-424.154403,-424.198636,37.456,-1948.5742047771,-1961.123757268,-1972.978657296,-1806.7421105611 -gdb_80901,CC1(O)C2CC1(C)C2O,2.02234,1.69295,1.4867,2.8512,78.92,-0.2357,0.0625,0.2982,1064.0239,0.181247,-424.184472,-424.175367,-424.174423,-424.217307,36.375,-1960.7359567061,-1973.6864874481,-1985.541387476,-1818.4583311001 -gdb_80902,CC1(O)C2CC1(O)C2O,2.06177,1.72884,1.4853,2.6808,71.37,-0.2347,0.0582,0.2929,1019.5449,0.157833,-460.111511,-460.102713,-460.101769,-460.144069,35.108,-1778.6190397081,-1789.984482716,-1800.653390734,-1649.282532209 -gdb_80903,CC1(O)C2NC1(C)C2O,2.04589,1.72014,1.4701,1.7476,75.62,-0.2382,0.0601,0.2984,1045.8667,0.169612,-440.223953,-440.214952,-440.214008,-440.256671,35.724,-1836.906468191,-1849.0330796161,-1860.294983639,-1700.932797999 -gdb_80904,CC1(O)C2OC1(C)C2O,2.05861,1.74341,1.45504,2.7942,71.7,-0.2411,0.051,0.2922,1031.7729,0.156491,-460.103493,-460.094492,-460.093547,-460.136252,35.363,-1773.5876725461,-1784.825731227,-1795.4940117361,-1644.3772943561 -gdb_80905,CC1C2CC1(C)C2(C)C,2.30812,1.37434,1.29603,0.2085,93.7,-0.2731,0.0847,0.3578,1223.3527,0.227315,-352.315332,-352.304964,-352.30402,-352.350187,39.875,-2315.5182501441,-2331.2317030131,-2345.458587061,-2148.2783165181 -gdb_80906,CC1C2CC1(C)C2(C)O,2.35307,1.40758,1.3194,1.2641,86.42,-0.2508,0.0739,0.3247,1167.6757,0.203895,-388.249543,-388.239659,-388.238715,-388.283188,38.612,-2137.9018276941,-2152.1412619221,-2165.18215396,-1983.0175462781 -gdb_80907,CC1C2CC1(O)C2(C)C,2.38012,1.38402,1.31652,1.2125,86.29,-0.2505,0.0749,0.3253,1175.6757,0.203848,-388.243122,-388.233027,-388.232083,-388.277538,38.708,-2133.8725924051,-2147.9796222341,-2161.020514272,-1979.4721204281 -gdb_80908,CC1C2CC1(O)C2(C)O,2.43209,1.41206,1.34045,1.7499,78.95,-0.2458,0.0681,0.3139,1121.027,0.180561,-424.177889,-424.168339,-424.167395,-424.211246,37.306,-1956.6050649591,-1969.2763541961,-1981.131254224,-1814.6549990511 -gdb_80909,CC1C2OC1(C)C2(C)C,2.39761,1.41988,1.31179,1.7476,86.39,-0.2308,0.0852,0.316,1174.658,0.202784,-388.241952,-388.231968,-388.231024,-388.275687,38.704,-2133.1384068751,-2147.315090203,-2160.355982241,-1978.310601269 -gdb_80910,CC1C2OC1(C)C2(C)O,2.45209,1.44108,1.3284,1.8838,78.89,-0.2471,0.0817,0.3288,1123.5721,0.179714,-424.177079,-424.167621,-424.166677,-424.210376,36.846,-1956.0967826691,-1968.825802734,-1980.680702762,-1814.109066221 -gdb_80911,CC1N2CC1(O)C2(C)C,2.36843,1.43177,1.33471,1.5011,82.92,-0.2343,0.0717,0.3059,1146.6155,0.192195,-404.273348,-404.263322,-404.262378,-404.307837,37.945,-2004.235508095,-2017.4966557921,-2029.944551825,-1856.258218242 -gdb_80912,CN1C2CC1(C)C2(C)O,2.05333,1.66335,1.45816,1.906,83.89,-0.2006,0.0739,0.2744,1091.0531,0.191245,-404.269772,-404.259854,-404.25891,-404.303787,38.16,-2001.991535911,-2015.3204545801,-2027.768350613,-1853.716806792 -gdb_80913,OC1C2CC1(C)C21CC1,2.64035,1.42431,1.26658,1.4212,83.4,-0.2467,0.0726,0.3192,1120.8168,0.18163,-387.023711,-387.01495,-387.014006,-387.056419,34.832,-1996.53283512,-2009.699856467,-2021.554756495,-1854.4315395431 -gdb_80914,CC12CC(C1O)C21CN1,2.68712,1.43453,1.26855,1.4243,79.47,-0.2357,0.0624,0.2981,1095.6797,0.170479,-403.0651,-403.056477,-403.055533,-403.097741,33.923,-1873.900633777,-1886.265071113,-1897.526975136,-1738.134669064 -gdb_80915,CC12CC(C1O)C21CO1,2.72863,1.43936,1.26617,0.4421,75.7,-0.2439,0.0639,0.3078,1077.9331,0.157864,-422.948425,-422.939921,-422.938977,-422.981,33.146,-1812.9569596971,-1824.5075178601,-1835.1764258781,-1683.8871435231 -gdb_80916,CC12NC(C1O)C21CN1,2.80628,1.44065,1.26651,2.2399,76.06,-0.2363,0.0598,0.296,1073.9877,0.159714,-419.106375,-419.098153,-419.097208,-419.138697,32.516,-1751.1968964081,-1762.9237846001,-1773.592065109,-1621.608130291 -gdb_80917,CC12NC(C1O)C21CO1,2.85426,1.44566,1.26447,1.4723,72.4,-0.2461,0.0754,0.3215,1056.1387,0.147014,-438.989387,-438.98127,-438.980326,-439.021663,31.769,-1690.0568120111,-1700.961035904,-1711.036947917,-1567.176744613 -gdb_80918,OC1C2OC1(C)C21CC1,2.81351,1.43548,1.26636,1.8678,76.25,-0.2446,0.0784,0.323,1083.1299,0.157666,-422.942691,-422.934325,-422.933381,-422.975137,33.065,-1809.3588230911,-1820.995977496,-1831.664885514,-1680.208058256 -gdb_80919,CC12OC(C1O)C21CN1,2.86279,1.44499,1.27079,2.2686,72.49,-0.2441,0.0646,0.3087,1058.0021,0.146436,-438.982456,-438.974249,-438.973305,-439.014803,32.146,-1685.7075471321,-1696.555295215,-1706.631207228,-1562.872032873 -gdb_80920,CC12OC(C1O)C21CO1,2.90184,1.45044,1.26911,2.0283,68.81,-0.2533,0.062,0.3153,1040.6573,0.133696,-458.864166,-458.856055,-458.85511,-458.896485,31.396,-1623.7504460171,-1633.7698822201,-1643.2521707191,-1507.6349256391 -gdb_80921,CC1C2CC1(C)C21CC1,2.61116,1.40348,1.25141,0.2625,91.16,-0.2611,0.0898,0.3509,1176.6589,0.205144,-351.096347,-351.087314,-351.08637,-351.129285,36.05,-2178.445811693,-2193.2198835891,-2206.260775627,-2023.373905086 -gdb_80922,CC1C2CC1(C)C21CN1,2.65561,1.41393,1.25344,1.4023,87.33,-0.2341,0.0851,0.3192,1152.11,0.194159,-367.139119,-367.130268,-367.129324,-367.171926,35.062,-2056.6814552971,-2070.6805535781,-2083.128449611,-1907.9047189781 -gdb_80923,CC1C2CC1(C)C21CO1,2.69589,1.41985,1.25288,1.8744,83.33,-0.2493,0.0903,0.3396,1132.6501,0.181525,-387.02305,-387.014313,-387.013369,-387.055794,34.287,-1996.1180516711,-2009.3001332341,-2021.155033262,-1854.0393464181 -gdb_80924,CC1C2CC1(O)C21CC1,2.70601,1.40985,1.27222,1.3856,83.87,-0.2501,0.0734,0.3235,1129.5185,0.181653,-387.023659,-387.014868,-387.013923,-387.056415,34.871,-1996.5002046521,-2009.648400729,-2021.502673248,-1854.4290295071 -gdb_80925,CC1C2CC1(O)C21CN1,2.76211,1.41592,1.27349,1.6721,79.9,-0.2346,0.0747,0.3094,1105.3159,0.170813,-403.066723,-403.058212,-403.057268,-403.099217,33.754,-1874.9190808841,-1887.3537992281,-1898.615703251,-1739.0608723481 -gdb_80926,CC1C2CC1(O)C21CO1,2.79164,1.42398,1.27128,2.6767,76.05,-0.2494,0.0683,0.3177,1087.351,0.157951,-422.948531,-422.940053,-422.939108,-422.981049,33.123,-1813.0234756511,-1824.590349048,-1835.258629557,-1683.917891464 -gdb_80927,CC1C2OC1(C)C21CC1,2.75989,1.41195,1.25017,1.7473,83.89,-0.2282,0.0882,0.3165,1140.6729,0.180468,-387.013229,-387.004302,-387.003358,-387.046132,35.018,-1989.9552857821,-2003.018140635,-2014.873040663,-1847.97635446 -gdb_80928,CC1C2OC1(C)C21CN1,2.8059,1.42269,1.25272,2.3526,80.24,-0.2326,0.0804,0.3129,1116.4763,0.169352,-403.054775,-403.046029,-403.045085,-403.087551,34.045,-1867.4216033521,-1879.708857081,-1890.970761104,-1731.740352354 -gdb_80929,CC1C2OC1(C)C21CO1,2.84765,1.42783,1.25434,3.08,76.28,-0.2403,0.081,0.3213,1096.9019,0.156687,-422.936939,-422.928312,-422.927368,-422.969646,33.251,-1805.7493913231,-1817.222765879,-1827.891673897,-1676.762406337 -gdb_80930,CC1N2CC1(C)C21CC1,2.58635,1.46312,1.26859,1.8246,87.48,-0.2248,0.0881,0.3128,1146.9682,0.193399,-367.125125,-367.116188,-367.115244,-367.158007,35.382,-2047.900094351,-2061.8452268581,-2074.293122891,-1899.170421207 -gdb_80931,CC1N2CC1(O)C21CC1,2.67559,1.46774,1.28788,1.7611,80.48,-0.242,0.0698,0.3119,1100.191,0.169892,-403.054773,-403.0461,-403.045156,-403.087431,34.162,-1867.420348334,-1879.7534102201,-1891.015314243,-1731.665051274 -gdb_80932,CN1C2CC1(C)C21CN1,2.18024,1.65268,1.50066,1.1975,83.89,-0.2139,0.0778,0.2917,1059.1961,0.181827,-383.165981,-383.157194,-383.15625,-383.198697,34.531,-1924.933430711,-1938.0835093151,-1949.938409343,-1782.47696504 -gdb_80933,CN1C2CC1(C)C21CO1,2.19972,1.65618,1.50707,1.4265,79.96,-0.2219,0.0833,0.3052,1040.8146,0.169154,-403.050432,-403.041739,-403.040795,-403.083127,33.759,-1864.696331765,-1877.0168434711,-1888.278747494,-1728.964252538 -gdb_80934,OC1C2CC1(O)C21CC1,2.78877,1.43473,1.28976,1.813,76.29,-0.2522,0.0713,0.3234,1069.9651,0.158396,-422.951853,-422.943454,-422.94251,-422.984166,33.47,-1815.1080605491,-1826.724507157,-1837.3934151751,-1685.873837017 -gdb_80935,OC1C2CC1(O)C21CN1,2.83664,1.44201,1.28806,3.3195,72.54,-0.2353,0.0674,0.3027,1047.9122,0.147309,-438.991693,-438.983504,-438.98256,-439.023826,32.49,-1691.5038477651,-1702.3628910101,-1712.438803023,-1568.5340465801 -gdb_80936,OC1C2CC1(O)C21CO1,2.88529,1.44862,1.28697,3.1399,68.59,-0.2505,0.063,0.3135,1028.4984,0.134644,-458.8751,-458.867023,-458.866079,-458.907175,31.714,-1630.6116294231,-1640.652400932,-1650.13531694,-1514.342996849 -gdb_80937,CC12CC(C1O)C2C#C,2.47567,1.33881,1.24117,0.8437,82.64,-0.2525,0.0448,0.2973,1132.5399,0.157639,-385.810275,-385.80139,-385.800445,-385.843247,34.66,-1862.94244411,-1874.2545488531,-1884.922829362,-1734.3777726811 -gdb_80938,CC12CC(C1O)C2C#N,2.47592,1.35452,1.25253,3.306,77.11,-0.2758,0.0248,0.3006,1102.7566,0.147432,-401.918873,-401.91036,-401.909416,-401.951665,32.527,-1782.4844951481,-1793.1408529861,-1803.216764999,-1660.184246066 -gdb_80939,CC12NC(C1O)C2C#C,2.53812,1.34181,1.2271,2.0961,78.92,-0.2517,0.0344,0.2861,1116.0059,0.146581,-401.850534,-401.842024,-401.84108,-401.883261,33.329,-1739.601157597,-1750.259397962,-1760.335309975,-1617.26012043 -gdb_80940,CC12NC(C1O)C2C#N,2.53768,1.35468,1.23504,3.9617,73.55,-0.2687,0.0131,0.2818,1088.0309,0.136239,-417.957268,-417.949104,-417.94816,-417.989838,31.296,-1657.973531859,-1667.959710085,-1677.442626093,-1541.911349746 -gdb_80941,CC12OC(C1O)C2C#C,2.60004,1.34256,1.22122,1.2984,74.83,-0.2537,0.031,0.2847,1101.2366,0.133435,-421.729243,-421.720753,-421.719809,-421.761989,32.935,-1675.7609019731,-1685.5431397741,-1695.026055782,-1560.16935161 -gdb_80942,CC12OC(C1O)C2C#N,2.59937,1.35512,1.22903,2.8501,69.62,-0.2758,0.009,0.2848,1073.2883,0.123024,-437.835288,-437.827131,-437.826187,-437.867888,30.94,-1593.7009225341,-1602.802940579,-1611.692860582,-1484.3951298241 -gdb_80943,CC1C2CC1(C)C2C#C,2.36885,1.32854,1.22976,0.7109,90.06,-0.2502,0.0468,0.297,1187.6795,0.181057,-349.882086,-349.872907,-349.871962,-349.915364,35.923,-2044.3377257581,-2057.2430758521,-2069.097348371,-1902.8501339831 -gdb_80944,CC1C2CC1(C)C2C#N,2.36797,1.34402,1.24078,4.1421,84.38,-0.2983,0.027,0.3252,1157.8299,0.170929,-365.990889,-365.982096,-365.981151,-366.023963,33.769,-1964.008416141,-1976.2668044561,-1987.52808097,-1828.7701864971 -gdb_80945,CC1C2CC1(O)C2C#C,2.44772,1.32889,1.24159,1.3449,82.94,-0.2424,0.0455,0.2879,1143.9469,0.157572,-385.80896,-385.800082,-385.799138,-385.841957,34.71,-1862.1172697751,-1873.433767081,-1884.102675099,-1733.568286071 -gdb_80946,CC1C2CC1(O)C2C#N,2.44912,1.34418,1.25308,4.7007,77.38,-0.2761,0.0257,0.3018,1113.9587,0.147427,-401.917299,-401.908828,-401.907883,-401.95007,32.529,-1781.4967959821,-1792.1795091981,-1802.254793702,-1659.183369211 -gdb_80947,CC1C2NC1(C)C2C#N,2.448,1.33936,1.2246,2.985,81.11,-0.2559,0.0184,0.2743,1142.1337,0.159183,-382.027604,-382.018885,-382.01794,-382.060637,33.186,-1838.443237732,-1849.8588814601,-1860.527161969,-1709.556654186 -gdb_80948,CC1C2OC1(C)C2C#C,2.5148,1.32635,1.20721,1.4212,82.43,-0.2393,0.0358,0.2751,1156.4166,0.156352,-385.800464,-385.791431,-385.790487,-385.833651,34.833,-1856.785953311,-1868.005186722,-1878.67409474,-1728.356196317 -gdb_80949,CC1C2OC1(C)C2C#N,2.51371,1.34051,1.21717,2.5679,77.01,-0.2602,0.0146,0.2748,1126.8562,0.14602,-401.907589,-401.898907,-401.897963,-401.940606,32.792,-1775.403683592,-1785.953992409,-1796.029904422,-1653.244624035 -gdb_80950,CC1N2CC1(C)C2C#C,2.37484,1.37031,1.2366,2.0074,86.58,-0.227,0.0278,0.2549,1161.9314,0.169296,-365.906269,-365.897171,-365.896227,-365.93953,35.219,-1910.908604561,-1922.9756026311,-1934.237506654,-1775.7877191 -gdb_80951,CC1N2CC1(C)C2C#N,2.37272,1.38645,1.24796,4.5106,80.9,-0.2483,0.0067,0.255,1132.6531,0.159024,-382.012912,-382.004172,-382.003228,-382.045999,33.148,-1829.223875504,-1840.626341543,-1851.295249561,-1700.371177444 -gdb_80952,CC1N2CC1(N)C2C#N,2.40772,1.39967,1.25027,4.5365,77.44,-0.2504,0.0056,0.2561,1106.9268,0.148152,-398.060378,-398.051764,-398.05082,-398.09335,32.755,-1710.405046354,-1720.997398274,-1731.073310287,-1587.857558726 -gdb_80953,CC1N2CC1(O)C2C#C,2.455,1.36843,1.25102,1.6614,79.76,-0.243,0.025,0.268,1117.1773,0.145819,-401.835721,-401.826928,-401.825984,-401.868697,33.96,-1730.30586678,-1740.7865220981,-1750.862434111,-1608.121079354 -gdb_80954,CC1N2CC1(O)C2C#N,2.45538,1.38405,1.26292,4.6991,74.21,-0.2665,0.0038,0.2703,1087.8243,0.135518,-417.941743,-417.933329,-417.932384,-417.974519,31.869,-1648.231454634,-1658.0607556101,-1667.543044109,-1532.298539375 -gdb_80955,CN1C2CC1(C)C2C#N,2.30177,1.45398,1.39697,3.4006,81.45,-0.2241,0.0175,0.2416,1077.3316,0.15839,-382.011798,-382.002995,-382.002051,-382.044901,33.398,-1828.524830478,-1839.8877634501,-1850.556671468,-1699.682172562 -gdb_80956,OC1C2CC1(O)C2C#C,2.55333,1.34701,1.25502,2.0404,75.06,-0.2532,0.0452,0.2984,1087.2359,0.134088,-421.73647,-421.727892,-421.726948,-421.769145,33.449,-1680.2959095161,-1690.022926525,-1699.505842533,-1564.6598060141 -gdb_80957,OC1C2CC1(O)C2C#N,2.54068,1.36191,1.25783,4.1019,69.96,-0.2743,0.0232,0.2975,1060.9839,0.12392,-437.844743,-437.836585,-437.83564,-437.877189,31.234,-1599.6340201291,-1608.735410665,-1617.624703159,-1490.231591033 -gdb_80958,CC12CC(C1O)C2C=O,2.28829,1.42401,1.2489,3.677,76.6,-0.2478,-0.0308,0.217,1116.5573,0.157462,-422.982706,-422.973777,-422.972833,-423.016241,33.543,-1834.4685957261,-1845.752462564,-1856.421370582,-1706.001188192 -gdb_80959,CC12CC(C1O)N2C=O,3.06284,1.28441,1.06931,3.6837,74.61,-0.2344,0.0161,0.2504,1149.6117,0.146168,-439.038254,-439.029583,-439.028639,-439.071352,32.621,-1720.7212943141,-1731.2778782211,-1741.353790234,-1598.3570393141 -gdb_80960,CC12NC(C1O)C2C=O,2.39523,1.4242,1.24336,3.7836,73.31,-0.2414,-0.0389,0.2025,1093.7735,0.146532,-439.023904,-439.015356,-439.014412,-439.057209,32.179,-1711.7165401641,-1722.350307678,-1732.426219691,-1589.482179527 -gdb_80961,CC12OC(C1O)C2C=O,2.44964,1.4299,1.24315,2.6325,69.35,-0.2519,-0.0437,0.2082,1075.981,0.133366,-458.902763,-458.894217,-458.893273,-458.936157,31.821,-1647.9704108901,-1657.716880678,-1667.199796686,-1532.5294626871 -gdb_80962,CC1C2CC1(C)C2C=O,2.26808,1.37315,1.32928,2.2519,83.89,-0.2441,-0.0248,0.2193,1147.2211,0.181136,-387.056245,-387.04711,-387.046166,-387.089813,34.66,-2016.9482129261,-2029.8805459071,-2041.735445935,-1875.3865750891 -gdb_80963,CC1C2CC1(C)N2C=O,2.98275,1.26848,1.05567,4.3463,81.92,-0.2313,0.0165,0.2477,1209.9201,0.1697,-403.110796,-403.101831,-403.100886,-403.144188,33.877,-1902.5752850411,-1914.7251142991,-1925.986390813,-1767.2805795871 -gdb_80964,CC1C2CC1(O)C2C=O,2.67523,1.19367,1.10925,2.9661,77.67,-0.2409,-0.0245,0.2163,1201.9997,0.15782,-422.983116,-422.974238,-422.973294,-423.016727,33.524,-1834.7258744161,-1846.0417442131,-1856.7106522311,-1706.3061575661 -gdb_80965,CC1C2OC1(C)C2C=O,2.38075,1.37493,1.31161,0.8433,76.5,-0.2384,-0.0359,0.2025,1113.5894,0.156318,-422.974382,-422.96534,-422.964396,-423.008021,33.677,-1829.2452108101,-1840.4581691311,-1851.127077149,-1700.843064212 -gdb_80966,CC1N2CC1(C)C2C=O,2.23873,1.45362,1.24866,3.6651,80.71,-0.2335,-0.0331,0.2004,1142.3877,0.169326,-403.079107,-403.070033,-403.069089,-403.112704,34.013,-1882.6901523401,-1894.7715831171,-1906.03348714,-1747.524086231 -gdb_80967,CC1N2CC1(O)C2C=O,2.30956,1.45791,1.26661,3.8935,74.04,-0.2493,-0.0337,0.2156,1093.8243,0.145938,-439.009336,-439.000631,-438.999686,-439.04253,32.694,-1702.5749890521,-1713.110237653,-1723.185522157,-1580.270974916 -gdb_80968,CN1C2CC1(C)C2C=O,2.21175,1.52988,1.43539,1.9696,81.63,-0.2198,-0.0231,0.1966,1070.4583,0.168324,-403.079402,-403.070301,-403.069357,-403.113024,34.191,-1882.8752674951,-1894.939755529,-1906.201659552,-1747.724889111 -gdb_80969,OC1C2CC1(O)C2C=O,2.39574,1.43814,1.2753,1.7014,69.11,-0.2457,-0.0292,0.2165,1061.2978,0.134256,-458.911932,-458.903372,-458.902428,-458.945053,32.17,-1653.7240409111,-1663.461725573,-1672.944641581,-1538.111782751 -gdb_80970,CC1=CC2(C)CC1C2O,2.75526,1.41373,1.15513,1.4926,84.86,-0.2141,0.0254,0.2395,1167.9347,0.18163,-387.070289,-387.061306,-387.060362,-387.103149,35.37,-2025.7609493221,-2038.7886636711,-2050.643563699,-1883.755035113 -gdb_80971,CC1=CC2(C)NC1C2O,2.78993,1.43653,1.16559,2.1272,81.04,-0.216,0.0126,0.2286,1142.5241,0.171051,-403.117313,-403.108743,-403.107799,-403.149886,33.938,-1906.6647611941,-1919.0624565071,-1930.32436053,-1770.856125869 -gdb_80972,CC1=CC2(C)OC1C2O,2.86659,1.44574,1.17202,1.5654,77.18,-0.2335,0.0076,0.2411,1123.1539,0.157947,-422.995908,-422.987373,-422.986429,-423.028479,33.476,-1842.7529695441,-1854.2840749281,-1864.952982946,-1713.6806433341 -gdb_80973,CC1=CC2(O)CC1C2O,2.83837,1.42649,1.1701,2.0009,76.76,-0.2201,0.0148,0.2349,1114.9129,0.158275,-422.996053,-422.98745,-422.986506,-423.028598,33.955,-1842.8439583491,-1854.3323931211,-1865.0013011391,-1713.755316905 -gdb_80974,CC1C2CC1(C)C=C2C,2.63006,1.40457,1.13487,0.2147,91.89,-0.21,0.0275,0.2376,1225.852,0.205091,-351.141111,-351.131869,-351.130925,-351.17421,36.622,-2206.5356245691,-2221.1785470841,-2234.219439122,-2051.5647469111 -gdb_80975,CC1C2CC1(O)C=C2C,2.71361,1.41039,1.14953,1.3057,84.33,-0.2157,0.0223,0.238,1174.4414,0.181549,-387.067232,-387.058239,-387.057295,-387.100146,35.465,-2023.842654309,-2036.8640935681,-2048.718993596,-1881.8706255861 -gdb_80976,CC1C2OC1(C)C=C2C,2.7779,1.43157,1.15248,1.7402,84.15,-0.2215,0.0139,0.2354,1179.2462,0.180784,-387.064393,-387.055329,-387.054384,-387.097397,35.354,-2022.061156258,-2035.038042378,-2046.892314897,-1880.145603345 -gdb_80977,CC12CC(CC=C1)C2O,2.27851,1.71578,1.58049,1.5629,82.47,-0.2361,0.0106,0.2467,1016.6533,0.184,-387.096485,-387.088463,-387.087519,-387.128173,33.248,-2042.199175086,-2055.8299255841,-2067.684825612,-1899.4578203291 -gdb_80978,CC12CC(OC=N1)C2O,2.38131,1.83016,1.65569,1.5204,70.69,-0.2424,0.0066,0.2489,934.4007,0.148686,-439.08411,-439.076444,-439.075499,-439.115615,30.764,-1749.4963470181,-1760.68357747,-1770.758861974,-1626.132470181 -gdb_80979,CC12OC(CC=C1)C2O,2.29444,1.79276,1.606,1.8883,75.55,-0.2302,0.0128,0.2431,975.5549,0.159036,-423.015843,-423.007659,-423.006715,-423.047871,32.482,-1855.2623614591,-1867.013722502,-1877.68263052,-1725.8492978621 -gdb_80980,CC1C2CC1(C)C=CC2,2.37021,1.74613,1.29932,0.2006,90.03,-0.2278,0.0253,0.2531,1106.2613,0.207149,-351.164302,-351.155894,-351.15495,-351.196294,34.819,-2221.0881857881,-2236.2544508091,-2249.295342847,-2065.4226556671 -gdb_80981,CC1C2CC1(C)N=CO2,2.4583,1.8521,1.36357,1.8921,78.04,-0.2415,0.0204,0.2619,1020.3353,0.171977,-403.154451,-403.146451,-403.145507,-403.186244,32.225,-1929.9691904361,-1942.7245658791,-1953.986469902,-1793.6710980911 -gdb_80982,CC1C2CC1(O)C=CC2,2.44999,1.75824,1.31971,1.2658,82.62,-0.2313,0.0192,0.2505,1055.9374,0.18327,-387.091846,-387.083574,-387.08263,-387.123807,33.838,-2039.288160835,-2052.7620340831,-2064.616934111,-1896.7181160351 -gdb_80983,CC1C2CC=CC1(C)O2,2.20878,1.7833,1.56193,1.6216,82.29,-0.2301,0.0096,0.2398,1026.311,0.182703,-387.090438,-387.082111,-387.081167,-387.12251,33.616,-2038.4046281631,-2051.8439884161,-2063.698888444,-1895.904236862 -gdb_80984,CC1N2CC1(O)C=CC2,2.45763,1.83559,1.34796,1.8595,79.32,-0.2095,0.0119,0.2214,1022.8854,0.17151,-403.120287,-403.112164,-403.11122,-403.152122,33.068,-1908.53097296,-1921.2091647961,-1932.471068819,-1772.259235993 -gdb_80985,OC1C2CC1(O)C=CC2,2.56475,1.78487,1.34322,2.0414,75.04,-0.2361,0.0155,0.2516,998.7194,0.16002,-423.019554,-423.011605,-423.010661,-423.051309,32.354,-1857.5910473581,-1869.4898730161,-1880.158781034,-1728.006673804 -gdb_80986,CC12CC(=O)C(N1)C2O,2.79535,1.51418,1.20874,2.5339,72.17,-0.2314,-0.0208,0.2106,1056.1632,0.148141,-439.080224,-439.072309,-439.071365,-439.112267,31.46,-1747.0578470441,-1758.088827755,-1768.1647397681,-1624.031570049 -gdb_80987,CC12CC(=O)C(O1)C2O,2.85121,1.52704,1.2182,2.4766,68.23,-0.2382,-0.0265,0.2117,1036.8312,0.134951,-458.957924,-458.950005,-458.949061,-458.990012,31.076,-1682.5844348391,-1692.72435277,-1702.207268778,-1566.323959882 -gdb_80988,CC12CC(C1O)C(=N)O2,2.74162,1.58333,1.25191,2.4837,73.77,-0.251,0.0306,0.2815,1042.1177,0.147901,-439.081327,-439.073312,-439.072368,-439.113335,31.769,-1747.7499894711,-1758.718219282,-1768.794131295,-1624.7017496611 -gdb_80989,CC12CC(C1O)C(=O)C2,2.75864,1.49501,1.20141,2.3246,75.57,-0.2326,-0.0077,0.2248,1078.2078,0.159181,-423.037394,-423.029193,-423.028249,-423.069597,32.607,-1868.7858079181,-1880.5265013081,-1891.1954093261,-1739.482558396 -gdb_80990,CC12CC(C1O)C(=O)N2,2.79147,1.53196,1.21996,2.9758,72.21,-0.2392,0.0225,0.2617,1050.6995,0.147916,-439.09785,-439.089701,-439.088757,-439.129909,32.276,-1758.1183206781,-1769.002464283,-1779.078376296,-1635.102083827 -gdb_80991,CC12CC(C1O)C(=O)O2,2.75467,1.58229,1.25417,3.9374,68.41,-0.2588,0.0129,0.2718,1021.8392,0.135782,-458.983005,-458.975139,-458.974195,-459.014945,30.786,-1698.3229880681,-1708.4961639761,-1717.9790799841,-1581.9696417791 -gdb_80992,CC1C2CC1(C)CC2=O,2.62059,1.48737,1.1854,3.2851,82.58,-0.2296,-0.0018,0.2278,1133.309,0.182712,-387.11168,-387.103188,-387.102244,-387.144162,33.85,-2051.734174341,-2065.0699956091,-2076.924895637,-1909.4910617301 -gdb_80993,CC1C2CC1(C)NC2=O,2.66455,1.52137,1.20244,4.0256,79.2,-0.235,0.0253,0.2603,1106.324,0.17159,-403.171335,-403.162963,-403.162019,-403.203614,33.372,-1940.5640523921,-1953.0859944871,-1964.34789851,-1804.5709294211 -gdb_80994,CC1C2CC1(C)OC2=N,2.61976,1.56974,1.23259,3.4061,80.82,-0.2489,0.0363,0.2852,1098.29,0.171494,-403.155885,-403.14759,-403.146645,-403.188173,32.99,-1930.8690383421,-1943.4392986301,-1954.700575144,-1794.8815629521 -gdb_80995,CC1C2CC1(C)OC2=O,2.63081,1.56983,1.23505,4.6383,75.31,-0.2569,0.0186,0.2755,1077.687,0.159402,-423.057638,-423.049499,-423.048555,-423.089847,31.993,-1881.4891001141,-1893.2686990621,-1903.9376070801,-1752.1896156461 -gdb_80996,CC1C2CC1(O)CC2=O,2.70666,1.49529,1.20187,2.4998,75.43,-0.2364,-0.0072,0.2292,1082.3196,0.159082,-423.037564,-423.029293,-423.028349,-423.069902,32.736,-1868.892484448,-1880.5892522081,-1891.258160226,-1739.6739486411 -gdb_80997,CC1C2OC1(C)CC2=O,2.75686,1.5188,1.20403,3.2783,75.36,-0.2293,-0.0155,0.2138,1088.1886,0.158197,-423.033136,-423.024781,-423.023837,-423.065589,32.646,-1866.1138745961,-1877.7579316001,-1888.426839618,-1736.967502324 -gdb_80998,CN1C2CC1(C)CC2=O,2.74902,1.51824,1.23325,3.6335,79.33,-0.2146,-0.0062,0.2084,1090.5033,0.170522,-403.137892,-403.129511,-403.128566,-403.170241,33.269,-1919.5782689051,-1932.094563419,-1943.355839933,-1783.629071564 -gdb_80999,OC1C2CC1(O)CC2=O,2.84508,1.51096,1.22089,3.0614,68.09,-0.2401,-0.0131,0.227,1025.6148,0.135769,-458.964578,-458.956744,-458.9558,-458.996458,31.262,-1686.7598797251,-1696.9531359211,-1706.4360519291,-1570.368882896 -gdb_81000,CC12CC(C1O)C(O)C2,2.4934,1.50588,1.24635,1.27,77.99,-0.2486,0.0752,0.3239,1107.19,0.182841,-424.215543,-424.206818,-424.205874,-424.248055,34.974,-1980.2332888451,-1993.4222730071,-2005.277173035,-1837.7529778321 -gdb_81001,CC12CC(O)C(O1)C2O,2.81015,1.48209,1.21536,1.2558,70.37,-0.2497,0.0718,0.3215,1073.1739,0.159182,-460.14458,-460.136367,-460.135423,-460.176789,32.948,-1799.3701348291,-1811.102670602,-1821.7715786201,-1669.814626689 -gdb_81002,CC1C2CC1(C)CC2C,2.36653,1.45727,1.19708,0.0676,92.41,-0.273,0.0872,0.3602,1225.4351,0.229731,-352.363746,-352.35446,-352.353516,-352.396754,37.477,-2345.89847087,-2362.2908884771,-2376.517772525,-2177.499528121 -gdb_81003,CC1C2CC1(C)CC2O,2.37774,1.49855,1.22578,1.2688,85.22,-0.2545,0.0824,0.337,1162.6703,0.206196,-388.289534,-388.280507,-388.279563,-388.322341,36.255,-2162.9965401131,-2177.7737495541,-2190.814641592,-2007.5864061551 -gdb_81004,CC1C2CC1(C)OC2C,2.35109,1.54263,1.2545,1.3978,85.67,-0.2292,0.0907,0.3199,1164.3369,0.205426,-388.288013,-388.278919,-388.277975,-388.320912,36.227,-2162.042098924,-2176.7772652621,-2189.8181573,-2006.6896957941 -gdb_81005,CC1C2CC1(O)CC2C,2.42644,1.46772,1.21515,1.2686,85.07,-0.2492,0.0769,0.3262,1173.3042,0.206227,-388.290359,-388.281303,-388.280359,-388.323217,36.317,-2163.5142350381,-2178.2732467181,-2191.314138756,-2008.1361040391 -gdb_81006,CC1C2CC1(O)CC2O,2.43755,1.50989,1.24408,2.3012,77.98,-0.2465,0.0739,0.3204,1111.0884,0.182669,-424.215898,-424.207099,-424.206154,-424.248559,35.098,-1980.4560545401,-1993.5986030361,-2005.4528755551,-1838.0692423681 -gdb_81007,CC1C2OC1(C)CC2C,2.50306,1.48616,1.2053,1.5471,85,-0.2381,0.0904,0.3285,1180.8655,0.205498,-388.290945,-388.281839,-388.280895,-388.323861,36.193,-2163.8819553121,-2178.609591542,-2191.65048358,-2008.540219835 -gdb_81008,CC1C2OC1(C)CC2O,2.51105,1.53109,1.23477,1.7742,77.83,-0.2409,0.0725,0.3134,1117.8266,0.181947,-424.215455,-424.206591,-424.205647,-424.248193,34.991,-1980.1780680531,-1993.279828464,-2005.134728492,-1837.839574074 -gdb_81009,CC1CC2(C)CC1C2O,2.43271,1.46551,1.21377,1.4909,84.92,-0.2417,0.0707,0.3123,1173.4769,0.206076,-388.288376,-388.279244,-388.278299,-388.321315,36.428,-2162.2698846911,-2176.9812056871,-2190.021470216,-2006.9425819211 -gdb_81010,CC1CC2(C)OC1C2O,2.58973,1.4947,1.22263,1.488,77.59,-0.2502,0.0822,0.3324,1128.1199,0.18236,-424.217002,-424.20831,-424.207365,-424.249626,34.584,-1981.1488244761,-1994.358516435,-2006.212788954,-1838.738794471 -gdb_81011,CC1CC2(O)CC1C2O,2.55487,1.47672,1.23272,2.1948,77.47,-0.2515,0.0636,0.3152,1116.8361,0.183091,-424.21671,-424.208131,-424.207186,-424.249087,34.714,-1980.965591848,-1994.246192324,-2006.100464843,-1838.40056712 -gdb_81012,CC1OC2(C)CC1C2O,2.46184,1.55128,1.27179,2.0649,78.5,-0.2325,0.0733,0.3059,1109.4788,0.181805,-424.212921,-424.204083,-424.203138,-424.245571,35.055,-1978.5879602471,-1991.7060358921,-2003.560308411,-1836.194245476 -gdb_81013,OC1C2CC1(O)CC2O,2.56164,1.5225,1.26941,1.3338,70.41,-0.2501,0.0661,0.3162,1053.1987,0.159472,-460.143816,-460.135463,-460.134519,-460.176023,33.598,-1798.8907179531,-1810.5354024661,-1821.2043104841,-1669.3339547951 -gdb_81014,CC12CC(C=CC1)C2O,2.26644,1.73116,1.59065,1.5399,82.18,-0.2368,0.0109,0.2477,1010.5649,0.183984,-387.096755,-387.088743,-387.087798,-387.128433,33.234,-2042.368602516,-2056.0056281041,-2067.859900623,-1899.620972669 -gdb_81015,CC12CC(N=CO1)C2O,2.36314,1.85909,1.67513,1.7804,70.68,-0.2418,0.0078,0.2495,929.0122,0.148713,-439.086138,-439.078476,-439.077532,-439.117632,30.748,-1750.7689352701,-1761.9586757581,-1772.0345877711,-1627.3981558341 -gdb_81016,CC12CC=CC(O1)C2O,2.56141,1.81039,1.35228,1.1527,75.13,-0.2359,0.0037,0.2396,1002.538,0.159556,-423.016215,-423.008317,-423.007372,-423.047947,32.049,-1855.4957948071,-1867.4266234241,-1878.094903933,-1725.8969885461 -gdb_81017,CC1C2CC1(C)CC=C2,2.37809,1.75035,1.30741,0.2359,89.67,-0.2278,0.0256,0.2535,1099.6204,0.207057,-351.1643,-351.155887,-351.154943,-351.196292,34.849,-2221.0869307701,-2236.2500582461,-2249.290950284,-2065.4214006491 -gdb_81018,CC1C2CC1(C)OC=N2,2.44618,1.87811,1.37525,2.2696,77.91,-0.2404,0.0215,0.262,1014.9831,0.171989,-403.15621,-403.148214,-403.14727,-403.187986,32.223,-1931.0729787671,-1943.8308642461,-1955.092768269,-1794.7642187691 -gdb_81019,CC1C2CC1(O)CC=C2,2.46133,1.76743,1.32962,1.1466,82.61,-0.2326,0.0205,0.2531,1048.5153,0.183523,-387.093214,-387.085019,-387.084075,-387.125077,33.682,-2040.146593147,-2053.6687845881,-2065.523684616,-1897.515052465 -gdb_81020,CC1C2OC1(C)CC=C2,2.49865,1.78759,1.3365,1.6333,82.32,-0.2305,0.0108,0.2413,1053.2295,0.182848,-387.090149,-387.081928,-387.080984,-387.12207,33.496,-2038.223278062,-2051.729154269,-2063.584054297,-1895.628132902 -gdb_81021,OC1C2CC1(O)CC=C2,2.56688,1.80291,1.35526,2.349,75.26,-0.2336,0.0185,0.2521,990.8513,0.160365,-423.022284,-423.014521,-423.013577,-423.053734,32.143,-1859.3041469281,-1871.3196892601,-1881.988597278,-1729.528383129 -gdb_81022,CC12CC(CCC1)C2O,2.13025,1.68331,1.47434,1.5828,83.95,-0.2461,0.0641,0.3103,1079.8292,0.207897,-388.299986,-388.291433,-388.290489,-388.332255,34.98,-2169.5552641811,-2184.6299128881,-2197.670804926,-2013.807530381 -gdb_81023,CC12CC(CCO1)C2O,2.20822,1.71802,1.60321,2.4905,77.86,-0.2289,0.064,0.2929,1016.8548,0.183309,-424.21756,-424.209053,-424.208108,-424.249902,33.816,-1981.4989744981,-1994.8247556221,-2006.679028141,-1838.9119869551 -gdb_81024,CC12CC(COC1)C2O,2.19819,1.74949,1.52648,2.3753,77.67,-0.2383,0.068,0.3063,1022.2421,0.183618,-424.218086,-424.209691,-424.208747,-424.250327,33.472,-1981.8290442321,-1995.2251063641,-2007.0800063921,-1839.1786782801 -gdb_81025,CC12CC(OCC1)C2O,2.25731,1.72699,1.52712,1.8622,77.07,-0.2396,0.0805,0.3201,1019.6706,0.184202,-424.220643,-424.212606,-424.211662,-424.252442,33.014,-1983.4335847451,-1997.054295099,-2008.909195127,-1840.505859815 -gdb_81026,CC12CC(OCO1)C2O,2.27246,1.83034,1.59269,2.1598,70.16,-0.2384,0.0799,0.3183,964.901,0.159596,-460.144582,-460.136462,-460.135518,-460.176733,32.059,-1799.3713898471,-1811.162283957,-1821.831191975,-1669.779486185 -gdb_81027,CC12CCCC(O1)C2O,2.41413,1.71338,1.31762,1.1694,77.11,-0.2438,0.0817,0.3255,1063.8311,0.183667,-424.227761,-424.219437,-424.218493,-424.259968,33.531,-1987.9001938071,-2001.3408090781,-2013.1957091061,-1845.2284925491 -gdb_81028,CC12COCC(N1)C2O,2.43329,1.74201,1.33577,1.6446,74.12,-0.2317,0.0743,0.3061,1031.3297,0.172394,-440.260156,-440.252015,-440.251071,-440.292252,32.485,-1859.6241765181,-1872.290445683,-1883.552349706,-1723.2601957281 -gdb_81029,CC12COCC(O1)C2O,2.48364,1.75406,1.35351,0.4875,70.44,-0.2418,0.0763,0.3181,1009.8816,0.159525,-460.143035,-460.134941,-460.133997,-460.17514,31.935,-1798.4006334241,-1810.2078427681,-1820.8767507861,-1668.779864348 -gdb_81030,CC1C2CC1(C)CCC2,2.30242,1.65823,1.23869,0.0735,91.54,-0.2659,0.0806,0.3466,1169.0801,0.231083,-352.37098,-352.362159,-352.361214,-352.403456,36.277,-2350.437870976,-2367.1220802681,-2381.348336807,-2181.7050934391 -gdb_81031,CC1C2CC1(C)CCO2,2.36606,1.69679,1.26355,1.4371,84.59,-0.2311,0.0799,0.311,1117.6024,0.206895,-388.288157,-388.279539,-388.278595,-388.320502,34.924,-2162.1324602201,-2177.1663208421,-2190.20721288,-2006.432417104 -gdb_81032,CC1C2CC1(C)COC2,2.38162,1.69252,1.26333,1.4348,84.81,-0.2438,0.084,0.3278,1115.2721,0.206956,-388.289418,-388.280794,-388.279849,-388.32183,34.704,-2162.9237490691,-2177.9538446371,-2190.994109166,-2007.265749056 -gdb_81033,CC1C2CC1(C)OCC2,2.33477,1.74746,1.28326,1.2369,84.86,-0.2302,0.0835,0.3137,1110.9062,0.206844,-388.291519,-388.282925,-388.28198,-388.323815,34.966,-2164.2421454781,-2179.2910663161,-2192.331330845,-2008.5113544211 -gdb_81034,CC1C2CC1(C)OCO2,2.40323,1.79138,1.31135,1.6321,77.58,-0.2399,0.0829,0.3228,1059.436,0.182882,-424.213148,-424.20482,-424.203876,-424.245257,33.476,-1978.7304047901,-1992.1685100251,-2004.023410053,-1835.9972076501 -gdb_81035,CC1C2CC1(O)CCC2,2.38278,1.67208,1.2576,1.3848,84.39,-0.2487,0.0734,0.3221,1117.4251,0.207468,-388.300207,-388.291564,-388.29062,-388.332598,35.184,-2169.6939436701,-2184.7121165671,-2197.753008605,-2014.0227659681 -gdb_81036,CC1C2CC1(O)CCO2,2.45148,1.71035,1.28355,1.6612,77.53,-0.2366,0.0701,0.3067,1065.9745,0.183366,-424.216483,-424.20809,-424.207146,-424.248695,33.753,-1980.8231473051,-1994.2204644551,-2006.0753644831,-1838.1545835921 -gdb_81037,CC1C2CC1(O)COC2,2.46777,1.70326,1.2823,0.7254,77.65,-0.2448,0.0703,0.3152,1064.7684,0.183373,-424.217021,-424.20862,-424.207676,-424.249275,33.577,-1981.1607471471,-1994.5530442251,-2006.407944253,-1838.5185388121 -gdb_81038,CC1C2CCCC1(C)O2,2.10145,1.73964,1.4772,1.6276,83.94,-0.2325,0.0785,0.3111,1083.7798,0.207025,-388.299822,-388.291092,-388.290148,-388.332502,34.927,-2169.4523527051,-2184.4159323191,-2197.456824357,-2013.962525104 -gdb_81039,CC1C2COCC1(C)O2,2.20241,1.74322,1.5599,1.4473,77.48,-0.2314,0.0824,0.3139,1025.4288,0.182728,-424.218164,-424.209635,-424.208691,-424.250599,33.478,-1981.8779899341,-1995.18996586,-2007.044865888,-1839.3493607281 -gdb_81040,CC1N2CC1(C)OCC2,2.33613,1.82001,1.30835,0.2146,81.44,-0.207,0.0793,0.2863,1079.2804,0.195023,-404.320149,-404.311609,-404.310665,-404.352492,34.254,-2033.6035568041,-2047.797182875,-2060.245078908,-1884.279632637 -gdb_81041,OC1C2CC1(O)CCC2,2.4849,1.70112,1.27843,2.5189,76.93,-0.2459,0.0681,0.314,1059.346,0.184329,-424.228569,-424.220399,-424.219455,-424.260479,33.616,-1988.407221079,-2001.9444727361,-2013.799372764,-1845.549149648 -gdb_81042,OC1C2CC1(O)CCO2,2.55751,1.74025,1.30693,1.3349,70.04,-0.2363,0.0603,0.2965,1007.95,0.16012,-460.144377,-460.136412,-460.135468,-460.176153,32.267,-1799.2427505021,-1811.1309085071,-1821.7998165251,-1669.4155309651 -gdb_81043,OC1C2CC1(O)COC2,2.57779,1.73105,1.30382,3.0668,70.29,-0.2517,0.06,0.3117,1007.178,0.160126,-460.144639,-460.13666,-460.135716,-460.176474,32.089,-1799.4071578601,-1811.286530739,-1821.955438757,-1669.6169613541 -gdb_81044,CC(=O)C12CC(C1)C2O,2.56175,1.53301,1.14367,3.0228,76.16,-0.2471,-0.0269,0.2201,1115.7863,0.158289,-422.996324,-422.987623,-422.986679,-423.030298,32.801,-1843.0140132881,-1854.440952178,-1865.109860196,-1714.8220822051 -gdb_81045,CC(=O)C12CC(N1)C2O,2.51772,1.51558,1.20218,2.3702,73.28,-0.2416,-0.0251,0.2166,1081.2116,0.146989,-439.033812,-439.025414,-439.02447,-439.067117,31.901,-1717.9338993361,-1728.6617932001,-1738.737705213,-1595.699538699 -gdb_81046,CC(=O)C12CC(O1)C2O,2.5398,1.49515,1.24485,1.9293,69.52,-0.2487,-0.0306,0.218,1059.5559,0.133605,-458.910574,-458.902132,-458.901187,-458.944176,31.663,-1652.8718836891,-1662.6836144131,-1672.165902912,-1537.5614573581 -gdb_81047,CC1C2CC1(C2)C(C)=O,2.38404,1.4415,1.16781,2.8517,83.66,-0.2345,-0.0142,0.2203,1171.624,0.181433,-387.065089,-387.055915,-387.054971,-387.099533,34.495,-2022.4979025221,-2035.4057626521,-2047.26066268,-1881.4859625691 -gdb_81048,CC1C2CC1(C2)C(N)=O,2.47009,1.43742,1.18597,3.3197,79.86,-0.2371,0.0262,0.2633,1141.4615,0.171059,-403.137527,-403.128332,-403.127388,-403.172612,34.218,-1919.3492281201,-1931.3547303081,-1942.616634331,-1785.1168954031 -gdb_81049,CC1C2CC1([NH2+]2)C([O-])=O,2.50682,1.5367,1.16698,10.1068,73.69,-0.1926,0.0256,0.2182,1091.3217,0.148042,-439.020617,-439.012113,-439.011169,-439.054575,31.461,-1709.6539180811,-1720.3152959911,-1730.391208004,-1587.829320821 -gdb_81050,CC1C2CC1(O2)C(C)=O,2.43869,1.47308,1.16385,4.4988,76.49,-0.2426,-0.0228,0.2197,1136.6866,0.156464,-422.975027,-422.965893,-422.964949,-423.009605,33.593,-1829.6499541151,-1840.8051816081,-1851.474089626,-1701.8370384681 -gdb_81051,CC1C2CC1(O2)C(N)=O,2.55251,1.50684,1.16435,1.9972,72.63,-0.2465,0.0209,0.2674,1102.6297,0.146585,-439.053551,-439.044673,-439.043729,-439.087677,33.084,-1730.3202994871,-1740.746989031,-1750.822901044,-1608.601123739 -gdb_81052,CC1N2CC1(C2)C(C)=O,2.48109,1.42389,1.14345,2.4598,79.58,-0.2197,-0.0234,0.1963,1161.2579,0.169766,-403.088453,-403.079319,-403.078375,-403.123222,33.754,-1888.5548514541,-1900.5986316911,-1911.860535714,-1754.124225893 -gdb_81053,CC1N2CC1(C2)C(N)=O,2.56941,1.42842,1.15888,3.1581,75.93,-0.2211,0.0172,0.2383,1130.0737,0.159344,-419.161128,-419.151982,-419.151038,-419.19646,33.515,-1785.5548966851,-1796.701966561,-1807.370874579,-1657.8549326581 -gdb_81054,CC1[NH+]2CC1(C2)C([O-])=O,2.54277,1.56094,1.14665,12.2227,73.93,-0.1797,-0.0049,0.1748,1089.1389,0.147769,-438.995664,-438.987302,-438.986358,-439.029841,31.067,-1693.995686004,-1704.7461701921,-1714.822082205,-1572.308513215 -gdb_81055,CN1C2CC1(C2)C(C)=O,2.47535,1.40791,1.28184,1.9908,80.44,-0.2257,-0.0239,0.2018,1123.2105,0.168947,-403.089893,-403.080665,-403.079721,-403.124796,34.051,-1889.4584644141,-1901.4432588051,-1912.705162828,-1755.111925059 -gdb_81056,CN1C2CC1(C2)C(N)=O,2.54971,1.49669,1.25042,2.7001,76.78,-0.2281,0.0199,0.248,1084.9658,0.1594,-419.163916,-419.155241,-419.154297,-419.197231,33.289,-1787.304391777,-1798.7470183921,-1809.41592641,-1658.338742097 -gdb_81057,C[NH+]1C2CC1(C2)C([O-])=O,2.517,1.60319,1.22353,10.1356,73.57,-0.1939,0.0352,0.2292,1056.465,0.148332,-439.017318,-439.009069,-439.008125,-439.050591,31.018,-1707.5837658901,-1718.4051585951,-1728.481070608,-1585.3293249651 -gdb_81058,NC(=O)C12CC(C1)C2O,2.59445,1.57879,1.17101,4.3847,72.67,-0.2513,0.0146,0.2659,1070.5357,0.148259,-439.069352,-439.060932,-439.059988,-439.102636,32.286,-1740.235569196,-1750.949657862,-1761.025569875,-1617.9880308701 -gdb_81059,NC(=O)C12CC(N1)C2O,2.59439,1.43669,1.26269,3.2106,69.38,-0.2435,0.016,0.2596,1054.7071,0.136963,-455.106124,-455.097973,-455.097029,-455.139094,31.43,-1614.7061588001,-1624.6998671341,-1634.182783142,-1498.638956615 -gdb_81060,NC(=O)C12CC(O1)C2O,2.61882,1.4121,1.31451,2.9484,65.51,-0.2512,0.0138,0.265,1033.3944,0.123581,-474.983615,-474.975391,-474.974447,-475.016807,31.234,-1550.101597214,-1559.160944647,-1568.05086465,-1440.91126616 -gdb_81061,[NH3+]C1C2CC1(C2)C([O-])=O,2.51237,1.60729,1.17311,6.0112,72.3,-0.2458,0.0164,0.2621,1067.4714,0.149607,-439.066232,-439.058363,-439.057419,-439.098721,30.786,-1738.2777411161,-1749.3375872411,-1759.413499254,-1615.5313331351 -gdb_81062,[NH3+]C1C2CC1(N2)C([O-])=O,2.51978,1.62014,1.18153,6.5874,69.19,-0.2523,0.0078,0.26,1047.2503,0.137764,-455.097082,-455.089239,-455.088295,-455.129595,30.306,-1609.0322224221,-1619.2192035281,-1628.7021195361,-1492.6782486241 -gdb_81063,[NH3+]C1C2CC1(O2)C([O-])=O,2.53709,1.63062,1.18736,6.73,65.42,-0.2569,0.0008,0.2577,1030.7887,0.124419,-474.972094,-474.96424,-474.963295,-475.004624,30.065,-1542.8720660251,-1552.1635917881,-1561.0528842821,-1433.266324013 -gdb_81064,CC1C2CC1(C2)C1CC1,2.64903,1.37893,1.1176,0.2331,89.98,-0.2598,0.0931,0.3529,1216.5302,0.206844,-351.096919,-351.088364,-351.08742,-351.130085,34.22,-2178.8047468411,-2193.8787680391,-2206.919660077,-2023.8759122861 -gdb_81065,CC1C2CC1(C2)C1CO1,2.61875,1.43327,1.173,1.6776,82.86,-0.2603,0.0876,0.3479,1148.4705,0.182982,-387.017333,-387.009022,-387.008078,-387.05059,32.434,-1992.5305827181,-2005.9799831151,-2017.834883143,-1850.7737895821 -gdb_81066,CC1C2CC1(C2)N1CC1,2.67834,1.46999,1.17584,1.0259,86.85,-0.2278,0.089,0.3167,1156.3712,0.195075,-367.133342,-367.12499,-367.124046,-367.166204,33.302,-2053.0563358041,-2067.3685610761,-2079.816457109,-1904.3141124801 -gdb_81067,CC1C2CC1(O2)C1CC1,2.75459,1.36765,1.12316,1.9142,82.66,-0.2284,0.083,0.3113,1184.8361,0.182087,-387.012818,-387.004298,-387.003353,-387.046294,33.307,-1989.697379583,-2003.0156305991,-2014.869903118,-1848.078010918 -gdb_81068,CC1C2CC1(O2)C1CN1,2.60951,1.46004,1.18551,3.1484,78.98,-0.2371,0.0635,0.3006,1126.0679,0.170976,-403.050795,-403.042456,-403.041512,-403.084168,32.275,-1864.9241175321,-1877.4667674241,-1888.728671447,-1729.617489407 -gdb_81069,CC1C2CC1(O2)C1CO1,2.75266,1.40808,1.14353,0.7179,75.55,-0.2386,0.0641,0.3026,1132.495,0.158046,-422.931325,-422.922992,-422.922047,-422.964994,31.57,-1802.2265557971,-1813.8844179991,-1824.5526985081,-1673.843234469 -gdb_81070,CC1N2CC1(C2)C1CC1,2.76039,1.35401,1.10908,1.9494,86.06,-0.2223,0.084,0.3063,1203.7664,0.195235,-367.122101,-367.113614,-367.112669,-367.155375,33.448,-2046.002507135,-2060.230018692,-2072.677287216,-1897.518817519 -gdb_81071,CC1N2CC1(C2)C1CO1,2.71731,1.41668,1.16706,1.9688,78.9,-0.2273,0.0825,0.3098,1131.7226,0.171365,-403.04196,-403.033736,-403.032792,-403.07517,31.663,-1859.3800755171,-1871.994888944,-1883.256792967,-1723.9711634251 -gdb_81072,CC1N2CC1(C2)N1CC1,2.78968,1.44344,1.16702,1.8724,83.15,-0.227,0.0795,0.3065,1143.2893,0.18343,-383.159897,-383.151596,-383.150652,-383.19287,32.536,-1921.115665955,-1934.570713933,-1946.425613961,-1778.8204700971 -gdb_81073,CN1C2CC1(C2)C1CO1,2.83681,1.41164,1.1637,1.4974,79.68,-0.2176,0.0782,0.2959,1128.2523,0.170557,-403.042755,-403.034485,-403.033541,-403.075882,31.968,-1859.878945172,-1872.4648931851,-1883.726797208,-1724.417949833 -gdb_81074,OC1C2CC1(C2)C1CC1,2.66337,1.44288,1.19934,1.4126,82.42,-0.2501,0.0728,0.3229,1132.6526,0.183419,-387.02541,-387.01721,-387.016266,-387.058092,32.965,-1997.5989729111,-2011.118026807,-2022.972926835,-1855.4813621001 -gdb_81075,OC1C2CC1(C2)C1CN1,2.75459,1.44694,1.17517,2.5452,79.2,-0.2347,0.0727,0.3074,1115.7677,0.172082,-403.065162,-403.05696,-403.056015,-403.098498,32.031,-1873.9395393351,-1886.56815796,-1897.829434474,-1738.609693377 -gdb_81076,OC1C2CC1(C2)C1CO1,2.71707,1.46432,1.20408,2.6693,75.36,-0.2556,0.0667,0.3223,1088.4093,0.159405,-422.946393,-422.938396,-422.937451,-422.979077,31.242,-1811.6818614091,-1823.550566635,-1834.218847144,-1682.680443716 -gdb_81077,OC1C2CC1(C2)N1CC1,2.75427,1.4785,1.19168,2.2183,79.43,-0.2319,0.0631,0.2951,1105.8145,0.171208,-403.060271,-403.0521,-403.051156,-403.093152,32.269,-1870.8703928161,-1883.51846422,-1894.780368243,-1735.255030263 -gdb_81078,OC1C2CC1(N2)C1CN1,2.78814,1.43114,1.16595,2.4541,76,-0.24,0.0644,0.3044,1105.1908,0.160519,-419.100042,-419.091921,-419.090976,-419.133435,31.345,-1747.222881911,-1759.0131485121,-1769.681429021,-1618.306177933 -gdb_81079,OC1C2CC1(N2)C1CO1,2.78308,1.48894,1.21226,1.3792,71.82,-0.2399,0.0655,0.3054,1061.7112,0.147858,-438.981709,-438.973762,-438.972818,-439.01481,30.432,-1685.2387979091,-1696.2496983321,-1706.325610345,-1562.8764254361 -gdb_81080,OC1C2CC1(O2)C1CC1,2.83564,1.39254,1.14629,1.5318,75.72,-0.2331,0.0662,0.2993,1126.3193,0.158563,-422.939889,-422.931664,-422.93072,-422.972998,32.047,-1807.6005428731,-1819.3261760471,-1829.995084065,-1678.865816505 -gdb_81081,OC1C2CC1(O2)C1CN1,2.84164,1.41726,1.16251,2.2534,72.15,-0.2423,0.0547,0.297,1094.0791,0.147435,-438.977843,-438.969752,-438.968808,-439.011136,31.012,-1682.8128481151,-1693.7333872421,-1703.8092992551,-1560.57095737 -gdb_81082,OC1C2CC1(O2)C1CO1,2.80645,1.45722,1.18845,1.2876,68.12,-0.2415,0.0532,0.2946,1063.0427,0.134498,-458.85859,-458.850539,-458.849595,-458.892127,30.254,-1620.2514558331,-1630.308542576,-1639.791458584,-1504.900241417 -gdb_81083,CC1C2CC1(C=O)C2=O,1.94797,1.74161,1.15999,3.7481,75.13,-0.2481,-0.0394,0.2087,1100.7636,0.134488,-421.79988,-421.791434,-421.79049,-421.833253,31.031,-1720.086255206,-1729.8961034031,-1739.379019411,-1604.8881529861 -gdb_81084,CC1C2NC1(C=O)C2=O,1.94438,1.83043,1.16332,3.2187,72.39,-0.2543,-0.0456,0.2087,1075.4397,0.122838,-437.835377,-437.827069,-437.826124,-437.86853,30.33,-1593.756770835,-1602.764035021,-1611.653327515,-1484.7979906021 -gdb_81085,CC1C2OC1(C=O)C2=O,2.00085,1.81323,1.17178,4.2393,68.46,-0.2615,-0.0506,0.2109,1057.3,0.109384,-457.706079,-457.697753,-457.696809,-457.739331,29.988,-1524.8920506481,-1532.999466928,-1541.296390926,-1422.7329579391 -gdb_81086,CN1C2CC1(C=O)C2=O,2.28281,1.5348,1.47746,2.8532,72.57,-0.2527,-0.0459,0.2068,1000.059,0.122152,-437.830031,-437.821694,-437.82075,-437.863059,30.468,-1590.4021077211,-1599.391174146,-1608.281094149,-1481.3648888631 -gdb_81087,OC1C2CC1(C=O)C2=O,1.99839,1.7499,1.17184,2.7487,67.86,-0.254,-0.0439,0.2101,1049.5299,0.1107,-457.723424,-457.715227,-457.714283,-457.756562,29.936,-1535.7761942531,-1543.9645591941,-1552.261483192,-1433.545565518 -gdb_81088,OC1C2NC1(C=O)C2=O,2.00646,1.83557,1.17899,2.022,65.14,-0.2609,-0.0502,0.2107,1021.8102,0.099666,-473.761787,-473.754,-473.753056,-473.794517,28.571,-1411.2451506761,-1418.801614054,-1426.505542047,-1315.135872236 -gdb_81089,OC1C2OC1(C=O)C2=O,2.09546,1.80013,1.18928,2.7052,61.32,-0.2687,-0.0558,0.2129,1003.7647,0.086193,-493.6302,-493.622379,-493.621435,-493.663025,28.272,-1340.9440623881,-1347.590637716,-1354.701569704,-1251.631961436 -gdb_81090,CC1C2CC1(C=O)C2C,1.91062,1.57545,1.17099,2.9418,84.6,-0.2414,-0.0264,0.2149,1192.1963,0.181512,-387.052559,-387.043363,-387.042419,-387.086525,34.606,-2014.635214752,-2027.5292696841,-2039.384169712,-1873.3233254971 -gdb_81091,CC1C2CC1(C=O)C2O,1.94518,1.585,1.17941,3.3689,77.3,-0.2415,-0.0288,0.2127,1141.8963,0.157794,-422.980176,-422.97125,-422.970306,-423.013853,33.463,-1832.880997956,-1844.1667473211,-1854.835655339,-1704.5026967001 -gdb_81092,CC1C2CC1(C=O)N2C,1.90292,1.797,1.13215,2.2584,81.53,-0.2271,-0.0359,0.1912,1159.4159,0.168939,-403.077625,-403.068467,-403.067523,-403.111553,34.163,-1881.7601840021,-1893.7889040231,-1905.050808046,-1746.8018233721 -gdb_81093,CC1C2NC1(C=O)C2O,2.06783,1.63008,1.25906,1.1392,73.56,-0.2508,-0.0458,0.205,1084.0409,0.14636,-439.019107,-439.010369,-439.009425,-439.052616,32.518,-1708.7063794911,-1719.2209202951,-1729.296832308,-1586.60003069 -gdb_81094,CC1C2OC1(C=O)C2C,2.00349,1.60971,1.1817,4.274,77.46,-0.2484,-0.036,0.2124,1148.153,0.156472,-422.966091,-422.957028,-422.956084,-422.999858,33.62,-1824.0425336911,-1835.242314323,-1845.911222341,-1695.720708245 -gdb_81095,CC1C2OC1(C=O)C2O,2.04617,1.63176,1.21122,4.2893,70.21,-0.2496,-0.0359,0.2137,1088.9182,0.132894,-458.893274,-458.884442,-458.883498,-458.926847,32.383,-1642.0159779891,-1651.582980203,-1661.065896211,-1526.687353897 -gdb_81096,CC1N2CC1(C=O)C2C,1.98954,1.55871,1.16599,2.0633,80.72,-0.2224,-0.0354,0.187,1172.9993,0.169462,-403.077445,-403.068217,-403.067273,-403.111672,34.087,-1881.6472323821,-1893.6320267731,-1904.893930796,-1746.876496943 -gdb_81097,CN1C2CC1(C=O)C2O,2.14061,1.52315,1.4499,1.1645,73.86,-0.2157,-0.0429,0.1728,1045.1565,0.145442,-439.001798,-438.992891,-438.991947,-439.035662,32.88,-1697.8448262101,-1708.253317993,-1718.329230006,-1575.961243104 -gdb_81098,OC1C2CC1(C=O)C2O,2.03614,1.59658,1.21751,3.8149,70.01,-0.2424,-0.0289,0.2135,1079.2947,0.134342,-458.908012,-458.899429,-458.898485,-458.941294,32.167,-1651.2642056311,-1660.9874575861,-1670.470373594,-1535.7529764201 -gdb_81099,OC1C2NC1(C=O)C2O,2.15279,1.63927,1.26669,2.3436,66.65,-0.2559,-0.0491,0.2068,1031.222,0.123435,-474.949101,-474.94095,-474.940006,-474.982004,30.632,-1528.443751588,-1537.5489071781,-1546.438827181,-1419.072070433 -gdb_81100,OC1C2OC1(C=O)C2O,2.13906,1.63832,1.22851,4.3173,63.19,-0.2533,-0.0406,0.2127,1034.4338,0.109981,-494.821433,-494.813184,-494.81224,-494.854454,30.49,-1460.6018710711,-1468.756978035,-1477.053902033,-1358.041800111 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-gdb_81205,CC1N2CC11OC(=O)C21,3.43066,1.38743,1.25701,3.5875,70.47,-0.2489,-0.0306,0.2183,1027.5242,0.123148,-437.742091,-437.734666,-437.733722,-437.773824,29.012,-1535.2189662611,-1544.780320894,-1553.670240897,-1425.369123248 -gdb_81206,CN1C2CC11CC(=O)C21,2.83248,1.67429,1.42586,1.9718,77.98,-0.2212,-0.0309,0.1903,972.3432,0.146191,-401.816807,-401.809214,-401.80827,-401.848411,30.639,-1718.437161554,-1729.6708276721,-1739.746739685,-1595.39143178 -gdb_81207,OC1C2CC11CC(=O)C21,3.18596,1.38583,1.29376,2.2246,74.31,-0.2431,-0.0241,0.219,1024.3808,0.135349,-421.720254,-421.712865,-421.711921,-421.751848,29.705,-1670.1202235721,-1680.5933487821,-1690.07626479,-1553.8057828411 -gdb_81208,OC1C2CC11NC(=O)C21,3.41625,1.37741,1.26843,3.1733,70.21,-0.2504,-0.0006,0.2498,1010.3442,0.124633,-437.776046,-437.768914,-437.76797,-437.807349,28.767,-1556.5260343561,-1566.271249126,-1575.161169129,-1446.406362473 -gdb_81209,OC1C2CC11OC(=N)C21,3.48467,1.38874,1.27783,1.8039,71.29,-0.2552,0.0047,0.26,1009.7933,0.124041,-437.747832,-437.740693,-437.739749,-437.779114,28.89,-1538.8214954301,-1548.5623176371,-1557.45223764,-1428.688645858 -gdb_81210,OC1C2CC11OC(=O)C21,3.54533,1.37634,1.26495,3.0097,65.95,-0.2681,-0.0137,0.2544,994.4932,0.112007,-457.651191,-457.644203,-457.643259,-457.682417,27.884,-1490.4493366561,-1499.3963599781,-1507.6932839761,-1387.0189107131 -gdb_81211,OC1C2NC11CC(=O)C21,3.27949,1.37647,1.29056,2.8221,70.82,-0.2415,-0.0377,0.2038,1007.1917,0.123921,-437.750471,-437.743346,-437.742402,-437.781902,28.754,-1540.477491681,-1550.227099014,-1559.1170190171,-1430.43814095 -gdb_81212,OC1C2OC11CC(=O)C21,3.35277,1.37463,1.29529,1.394,66.86,-0.2549,-0.0461,0.2088,990.4888,0.110622,-457.622606,-457.615464,-457.61452,-457.65406,28.493,-1472.5119918911,-1481.362378827,-1489.6593028251,-1369.224638 -gdb_81213,CC1C2CC11CC=CC21,2.85273,1.59207,1.42928,0.2893,87.88,-0.2373,0.0181,0.2554,1037.6942,0.18462,-349.89155,-349.884189,-349.883244,-349.922806,31.013,-2050.276470934,-2064.3226323901,-2076.176904909,-1907.520055961 -gdb_81214,CC1C2CC11OC=NC21,3.03389,1.66279,1.48582,1.6758,75.17,-0.2537,0.0064,0.2602,959.442,0.149476,-401.870955,-401.864041,-401.863097,-401.901923,28.372,-1752.415518886,-1764.0752636151,-1774.151175628,-1628.9706933881 -gdb_81215,CC1C2OC11CC=CC21,3.00973,1.5969,1.44759,1.9766,80.3,-0.2319,0.0046,0.2365,996.579,0.159644,-385.799936,-385.792657,-385.791713,-385.831116,30.16,-1856.4546285591,-1868.774512756,-1879.443420774,-1726.765461002 -gdb_81216,OC1C2CC11CC=CC21,2.9305,1.60433,1.45092,1.5124,80.37,-0.2417,0.0142,0.256,985.5937,0.16113,-385.819015,-385.811937,-385.810993,-385.849982,29.813,-1868.42687277,-1880.8728862761,-1891.541794294,-1738.604045796 -gdb_81217,OC1C2CC11OC=NC21,3.16599,1.6819,1.50914,1.6033,67.9,-0.2566,0.0047,0.2613,905.232,0.125905,-437.797381,-437.790759,-437.789815,-437.82803,27.152,-1569.913938871,-1579.979183231,-1588.869103234,-1459.3838761021 -gdb_81218,OC1C2OC11CC=CC21,3.11737,1.61296,1.46936,2.0382,72.9,-0.247,-0.0004,0.2466,943.1126,0.13684,-421.729162,-421.722449,-421.721505,-421.759848,28.242,-1675.710073744,-1686.607395038,-1696.090311046,-1558.825854841 -gdb_81219,CC1C2CC11CCC1C2,2.39326,1.80665,1.40027,0.0803,89.48,-0.2549,0.0883,0.3432,1063.4322,0.208717,-351.11364,-351.106004,-351.10506,-351.145064,32.524,-2189.29732483,-2204.9480267991,-2217.988918837,-2033.275369597 -gdb_81220,CC1C2CC11CCC1O2,2.47015,1.84083,1.43533,1.651,82.1,-0.2343,0.0731,0.3074,1015.8914,0.184428,-387.028476,-387.021039,-387.020095,-387.059807,31.235,-1999.5229155051,-2013.5207587681,-2025.375658796,-1856.5575400351 -gdb_81221,CC1C2CC11COC1C2,2.49535,1.81484,1.41921,1.817,82.03,-0.2441,0.073,0.3171,1017.9925,0.184758,-387.025862,-387.018454,-387.01751,-387.057186,30.916,-1997.8826069791,-2011.8986480031,-2023.753548031,-1854.9128389461 -gdb_81222,CC1C2CC11OCC1C2,2.43773,1.86146,1.42544,1.7895,81.74,-0.2374,0.0798,0.3173,1016.3545,0.184921,-387.027559,-387.02016,-387.019216,-387.058877,30.954,-1998.947489752,-2012.969178357,-2024.824078385,-1855.9739566651 -gdb_81223,CC1C2CC11OCC1O2,2.51291,1.89232,1.46075,0.8682,74.59,-0.2396,0.0531,0.2926,970.235,0.160381,-422.937892,-422.93067,-422.929725,-422.96913,29.745,-1806.3474074,-1818.7024321011,-1829.3707126101,-1676.4386116931 -gdb_81224,CC1C2CC3CCC13O2,2.30199,1.876,1.62147,1.8327,81.56,-0.2326,0.0775,0.3101,982.5791,0.184579,-387.028054,-387.020667,-387.019723,-387.059225,31.281,-1999.2581067071,-2013.2873254201,-2025.142225448,-1856.1923297971 -gdb_81225,CC1C2CC3OCC13O2,2.36667,1.9439,1.66426,1.1444,74.26,-0.2455,0.0551,0.3006,930.4102,0.159966,-422.9364,-422.929032,-422.928088,-422.967825,29.97,-1805.4111639721,-1817.6745723591,-1828.343480377,-1675.6197124481 -gdb_81226,CN1C2CC11COC1C2,2.4463,1.9514,1.72333,1.3086,78.69,-0.2166,0.0766,0.2932,927.2358,0.172692,-403.062593,-403.055327,-403.054383,-403.093736,30.217,-1872.327468714,-1885.543435763,-1896.805339786,-1735.621495519 -gdb_81227,OC1C2CC11CCC1C2,2.43518,1.83088,1.42078,1.4772,82,-0.2426,0.0733,0.316,1012.1664,0.185024,-387.038074,-387.030595,-387.029651,-387.069411,31.496,-2005.545746887,-2019.5172347721,-2031.3721348,-1862.584136471 -gdb_81228,OC1C2CC11CCC1O2,2.54445,1.8763,1.45851,0.8385,74.94,-0.2328,0.0599,0.2927,961.747,0.161,-422.953435,-422.946343,-422.945399,-422.984382,29.938,-1816.1007797871,-1828.5373806581,-1839.206288676,-1686.0093789611 -gdb_81229,OC1C2CC11COC1C2,2.57134,1.85032,1.44147,2.0399,74.8,-0.2461,0.0617,0.3078,963.5994,0.161251,-422.951372,-422.944254,-422.943309,-422.982401,29.694,-1814.8062287201,-1827.226514357,-1837.894794866,-1684.7662836321 -gdb_81230,OC1C2CC11OCC1C2,2.52637,1.88285,1.44422,3.1184,74.54,-0.2388,0.0653,0.304,964.4126,0.161359,-422.950996,-422.943926,-422.942981,-422.981946,29.705,-1814.570285336,-1827.0206914051,-1837.688971914,-1684.4807670371 -gdb_81231,OC1C2CC11OCC1O2,2.61489,1.9119,1.48031,0.621,67.22,-0.2421,0.0377,0.2798,917.0251,0.136835,-458.862327,-458.855438,-458.854494,-458.893187,28.486,-1622.5964569661,-1633.3827091671,-1642.865625175,-1505.5654009571 -gdb_81232,OC1C2CC3CCC13O2,2.40241,1.90641,1.68275,1.8212,74.87,-0.2369,0.0598,0.2967,926.0904,0.160804,-422.958602,-422.951364,-422.95042,-422.989687,30.173,-1819.3431187901,-1831.688103347,-1842.357011365,-1689.3383142061 -gdb_81233,OC1C2CC3OCC13N2,2.4494,1.93743,1.70052,3.2663,71.86,-0.2404,0.0607,0.301,899.0811,0.149533,-438.985076,-438.978025,-438.977081,-439.01605,29.074,-1687.3516207121,-1698.924769199,-1709.000681212,-1563.654536596 -gdb_81234,OC1C2CC3OCC13O2,2.46677,1.94978,1.70801,2.2862,67.77,-0.2494,0.0477,0.297,882.3696,0.136533,-458.862474,-458.855448,-458.854504,-458.893474,28.629,-1622.6887007891,-1633.388984257,-1642.871900265,-1505.74549604 -gdb_81235,CC1C2CC11CCCC21,2.66983,1.51623,1.38,0.282,89.54,-0.2594,0.0862,0.3456,1102.9643,0.208628,-351.102731,-351.094809,-351.093864,-351.134863,32.684,-2182.451829149,-2197.9230635441,-2210.963328073,-2026.8741502881 -gdb_81236,CC1C2CC11CCOC21,2.79156,1.55591,1.41988,1.5071,82.41,-0.246,0.09,0.3359,1047.4307,0.184402,-387.023081,-387.015381,-387.014437,-387.055078,31.162,-1996.1375044501,-2009.9703128461,-2021.825212874,-1853.5900499741 -gdb_81237,CC1C2CC11COCC21,2.80609,1.52969,1.38948,1.5984,82.6,-0.241,0.0933,0.3342,1055.2398,0.184706,-387.017955,-387.010292,-387.009347,-387.049874,31.032,-1992.920893316,-2006.7769195451,-2018.631192064,-1850.3244931381 -gdb_81238,CC1C2CC11OCCC21,2.84679,1.52104,1.39595,1.3884,82.45,-0.237,0.088,0.325,1060.3017,0.184382,-387.021124,-387.0134,-387.012455,-387.053247,31.292,-1994.909469337,-2008.7272175171,-2020.581490036,-1852.4410809951 -gdb_81239,CC1C2CC11OCOC21,2.93115,1.58476,1.44691,0.8881,74.98,-0.2449,0.074,0.3189,1000.5495,0.160243,-422.940413,-422.932905,-422.931961,-422.972438,29.739,-1807.929357589,-1820.1049147161,-1830.7738227341,-1678.5144114651 -gdb_81240,CC1C2OC11CCCC21,2.83444,1.50359,1.38597,2.0972,82.09,-0.2309,0.0756,0.3065,1066.5724,0.183644,-387.013707,-387.005835,-387.00489,-387.045979,31.833,-1990.2552350841,-2003.980111932,-2015.834384451,-1847.880345583 -gdb_81241,CC1C2OC11CCOC21,2.93599,1.55518,1.43096,1.5706,75.05,-0.2393,0.0563,0.2955,1008.862,0.159529,-422.929327,-422.921739,-422.920795,-422.961156,30.251,-1800.9727928151,-1813.098149222,-1823.76705724,-1671.434854927 -gdb_81242,CC1C2OC11COCC21,2.97782,1.51858,1.39876,1.3874,75.27,-0.2444,0.0659,0.3103,1018.0252,0.159664,-422.925322,-422.917728,-422.916783,-422.957229,30.189,-1798.4596192701,-1810.581210623,-1821.249491132,-1668.970627084 -gdb_81243,CC1N2CC11COCC21,2.88127,1.54707,1.40971,1.2995,79.09,-0.2244,0.0701,0.2944,1028.7067,0.17277,-403.038854,-403.03126,-403.030316,-403.070694,30.502,-1857.4310325631,-1870.44117666,-1881.703080683,-1721.162433141 -gdb_81244,CC1N2CC11OCCC21,2.94182,1.52103,1.40469,1.1674,79.06,-0.2333,0.0634,0.2967,1038.8181,0.172499,-403.044647,-403.036952,-403.036008,-403.076827,30.747,-1861.0661922,-1874.012957888,-1885.274861911,-1725.010945838 -gdb_81245,CN1C2CC11CCOC21,2.54004,1.88542,1.6214,1.3213,79.26,-0.2022,0.0809,0.2832,950.0217,0.172046,-403.046069,-403.038481,-403.037537,-403.077835,30.624,-1861.958509998,-1874.972419149,-1886.234323172,-1725.64347491 -gdb_81246,OC1C2CC11CCCC21,2.74286,1.52295,1.39694,1.443,81.96,-0.2461,0.0745,0.3206,1051.6955,0.185169,-387.030226,-387.022602,-387.021658,-387.062009,31.49,-2000.6210562551,-2014.501555335,-2026.356455363,-1857.9393148531 -gdb_81247,OC1C2CC11CCCN21,2.84977,1.55126,1.42466,1.7662,79.25,-0.2083,0.0755,0.2839,1021.2836,0.172846,-403.066083,-403.058487,-403.057543,-403.097896,30.975,-1874.5174751241,-1887.5263642031,-1898.788268226,-1738.2319329591 -gdb_81248,OC1C2CC11CCOC21,2.90343,1.57582,1.43861,0.4606,75.02,-0.2421,0.078,0.3201,992.2294,0.161087,-422.950506,-422.943113,-422.942169,-422.982155,29.871,-1814.2628059261,-1826.5105265881,-1837.179434606,-1684.611916418 -gdb_81249,OC1C2CC11COCC21,2.9137,1.55384,1.41044,2.0463,75.22,-0.2422,0.0761,0.3183,998.5989,0.161306,-422.945448,-422.93808,-422.937136,-422.977039,29.769,-1811.0888654041,-1823.352273791,-1834.021181809,-1681.4015803741 -gdb_81250,OC1C2CC11OCCC21,2.96195,1.54055,1.41411,2.7222,75,-0.2373,0.0785,0.3158,1004.7988,0.160983,-422.94737,-422.939964,-422.93902,-422.979178,29.998,-1812.294937702,-1824.5345007471,-1835.203408765,-1682.743822125 -gdb_81251,OC1C2CC11OCOC21,3.0601,1.60013,1.46614,1.651,67.59,-0.2421,0.0696,0.3116,946.2273,0.136603,-458.866458,-458.859213,-458.858269,-458.898258,28.56,-1625.1886966451,-1635.7515556421,-1645.2344716501,-1508.747499096 -gdb_81252,OC1C2NC11CCOC21,2.98056,1.56746,1.44368,2.3277,71.59,-0.2447,0.0599,0.3046,972.6429,0.14984,-438.984635,-438.977582,-438.976638,-439.015985,28.716,-1687.0748892431,-1698.646782712,-1708.722694725,-1563.6137485111 -gdb_81253,OC1C2NC11COCC21,3.02787,1.52623,1.4084,2.4373,71.68,-0.2501,0.0689,0.319,982.4561,0.149964,-438.979557,-438.972498,-438.971554,-439.011037,28.623,-1683.888398541,-1695.456526956,-1705.5324389691,-1560.508833979 -gdb_81254,OC1C2OC11CCCC21,2.94787,1.51023,1.39898,2.1738,74.68,-0.2473,0.0627,0.31,1014.6538,0.16088,-422.943117,-422.935812,-422.934868,-422.974874,29.901,-1809.626141925,-1821.929083379,-1832.597991397,-1680.043023389 -gdb_81255,OC1C2OC11CCOC21,3.03615,1.56805,1.45113,1.5723,67.69,-0.2525,0.0419,0.2943,955.712,0.136578,-458.857257,-458.850192,-458.849248,-458.888647,28.429,-1619.4149863361,-1630.090796953,-1639.573712961,-1502.716510097 -gdb_81256,OC1C2OC11COCC21,3.08896,1.52705,1.41541,1.4245,67.87,-0.2573,0.0498,0.3071,965.4176,0.136805,-458.853533,-458.846481,-458.845537,-458.884995,28.304,-1617.0781428201,-1627.762111054,-1637.245027062,-1500.424847229 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-gdb_81269,CC1C2CN1C(C)C2=O,2.55483,1.52069,1.275,2.0596,78.84,-0.2143,-0.0099,0.2044,1096.543,0.171673,-403.134996,-403.126662,-403.125718,-403.167527,32.499,-1917.761002841,-1930.3067902781,-1941.568694301,-1781.926012138 -gdb_81270,CC1C2NC(C2O)C1=O,2.64863,1.48104,1.25248,2.4055,71.82,-0.23,-0.0215,0.2084,1060.7963,0.148914,-439.07238,-439.06453,-439.063585,-439.104526,30.808,-1742.1356664481,-1753.207435244,-1763.282719748,-1619.1740228801 -gdb_81271,CC1C2OC(C2O)C1=O,2.6847,1.48284,1.25477,2.1354,67.83,-0.2376,-0.0278,0.2098,1046.5428,0.135715,-458.948269,-458.940409,-458.939465,-458.980489,30.397,-1676.5258354441,-1686.702776406,-1696.185692414,-1560.348191675 -gdb_81272,CC1C2OC1C(=O)C2C,2.62217,1.47059,1.24736,2.9095,75.09,-0.2288,-0.0171,0.2118,1099.8712,0.15897,-423.024544,-423.016236,-423.015291,-423.05714,31.951,-1860.7223172681,-1872.395867195,-1883.064147704,-1731.665678783 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-gdb_81313,OC1C2COC(=O)C1N2,2.39238,1.74979,1.63374,5.1292,64.28,-0.2407,0.008,0.2487,913.9844,0.126252,-475.0225,-475.015175,-475.014231,-475.054206,28.248,-1574.5022846791,-1584.125762703,-1593.015682706,-1464.3794752511 -gdb_81314,OC1C2COC(=O)C1O2,2.41704,1.77569,1.64771,4.3743,60.37,-0.2484,-0.005,0.2433,893.3696,0.113489,-494.904123,-494.896908,-494.895964,-494.93576,27.504,-1512.4905902811,-1521.294541551,-1529.5914655491,-1409.062046865 -gdb_81315,CC1C2CC1C(=C2)C#C,3.82074,1.11599,1.03352,1,91.97,-0.2133,-0.021,0.1923,1232.0099,0.159405,-348.69792,-348.689862,-348.688918,-348.73015,32.433,-1929.1145231781,-1940.9462053731,-1951.615113391,-1800.340263743 -gdb_81316,CC1C2CC1C(=C2)C#N,3.84775,1.11573,1.03568,4.8634,84.97,-0.2466,-0.0458,0.2008,1204.2327,0.149429,-364.803918,-364.796273,-364.795329,-364.835959,30.117,-1847.0250508161,-1858.2267139751,-1868.302625988,-1724.5095661471 -gdb_81317,CC1C2NC1C(=C2)C#N,3.92527,1.12463,1.0403,3.8648,81.56,-0.2399,-0.0559,0.184,1181.6176,0.138105,-380.843641,-380.836114,-380.83517,-380.875602,29.365,-1723.347419479,-1733.7339484471,-1743.216864455,-1607.1591080571 -gdb_81318,CC1C2OC1C(=C2)C#C,4.00915,1.12844,1.04115,1.7307,84.22,-0.2262,-0.0349,0.1913,1192.0667,0.135083,-384.616176,-384.608318,-384.607374,-384.648284,31.081,-1741.486194633,-1751.665645631,-1761.148561639,-1625.7503172 -gdb_81319,CC1C2OC1C(=C2)C#N,4.04016,1.12712,1.04252,4.4003,77.39,-0.2598,-0.0607,0.1991,1165.3088,0.124987,-400.720391,-400.712929,-400.711985,-400.752319,28.821,-1658.2778737241,-1667.816638033,-1676.706558036,-1548.806418638 -gdb_81320,CN1C2CC1C(=C2)C#C,3.94275,1.14553,1.06241,1.3809,88.69,-0.2123,-0.0262,0.1861,1192.097,0.147038,-364.721696,-364.71372,-364.712776,-364.753847,31.845,-1795.430005818,-1806.4239634981,-1816.499875511,-1672.983547139 -gdb_81321,CN1C2CC1C(=C2)C#N,3.96933,1.14488,1.06445,4.9997,81.67,-0.2293,-0.0514,0.1779,1164.9066,0.136992,-380.826858,-380.819281,-380.818336,-380.858828,29.583,-1712.815935932,-1723.1710894501,-1732.653377949,-1596.6332720911 -gdb_81322,OC1C2CC1C(=C2)C#C,3.91217,1.13311,1.04779,1.6417,84.83,-0.216,-0.0231,0.193,1169.92,0.135864,-384.625739,-384.617959,-384.617015,-384.657704,31.195,-1747.4870632001,-1757.7154599001,-1767.198375908,-1631.66145198 -gdb_81323,OC1C2CC1C(=C2)C#N,3.93355,1.13392,1.0506,5.1022,78.05,-0.2487,-0.0477,0.201,1141.9161,0.125807,-400.731444,-400.724056,-400.723112,-400.763243,28.925,-1665.2137307011,-1674.7989306761,-1683.688850679,-1555.6613269541 -gdb_81324,OC1C2NC1C(=C2)C#C,4.00612,1.13749,1.0522,1.5498,81.35,-0.2217,-0.0345,0.1872,1147.872,0.125214,-400.670422,-400.663047,-400.662102,-400.702096,29.774,-1626.921876503,-1636.515234095,-1645.404526589,-1517.291034131 -gdb_81325,OC1C2NC1C(=C2)C#N,4.02895,1.13722,1.05461,3.7093,74.76,-0.2517,-0.0595,0.1923,1120.6593,0.115084,-416.774873,-416.767893,-416.766949,-416.806364,27.533,-1543.8616477181,-1552.8136911121,-1561.11061511,-1440.493345166 -gdb_81326,OC1C2OC1C(=C2)C#C,4.11668,1.13858,1.05339,0.9756,77.17,-0.2351,-0.0402,0.1949,1132.816,0.112082,-420.545765,-420.538431,-420.537487,-420.577436,29.279,-1560.9694255851,-1569.699958302,-1577.9968823,-1458.074264819 -gdb_81327,OC1C2OC1C(=C2)C#N,4.01947,1.14803,1.05764,4.9394,70.85,-0.2629,-0.0614,0.2015,1106.232,0.101093,-436.642608,-436.635251,-436.634306,-436.674582,27.784,-1473.1351083281,-1480.962028085,-1488.665328569,-1376.807456756 -gdb_81328,CC1(C)CC2CC1C2O,2.81432,1.35784,1.22792,1.4851,84.41,-0.2435,0.0735,0.317,1159.0048,0.206264,-388.280631,-388.271723,-388.270778,-388.313232,36.216,-2157.4098274861,-2172.2617104981,-2185.301975027,-2001.8704266741 -gdb_81329,CC1(C)CC2OC1C2O,2.93319,1.37734,1.25547,1.5243,77.17,-0.2522,0.083,0.3352,1113.743,0.182493,-424.208308,-424.199831,-424.198887,-424.240572,34.334,-1975.6932612301,-1989.0378676241,-2000.8927676521,-1833.057327985 -gdb_81330,CC1(C)OC2CC1C2O,2.99207,1.39877,1.26279,0.6705,77.76,-0.2285,0.0698,0.2983,1104.0347,0.181988,-424.204438,-424.195728,-424.194784,-424.23698,34.899,-1973.2648014001,-1986.463198197,-1998.318098225,-1830.803315657 -gdb_81331,CC1(O)CC2CC1C2O,2.88231,1.37294,1.24747,1.492,77.5,-0.2482,0.073,0.3212,1107.7396,0.182541,-424.21152,-424.202901,-424.201956,-424.243831,35.056,-1977.7088201381,-1990.964320254,-2002.818592773,-1835.1023798161 -gdb_81332,CC1(O)CC2OC1C2O,3.0109,1.38613,1.26854,2.6042,70.29,-0.2506,0.0687,0.3193,1067.2579,0.158593,-460.132971,-460.124686,-460.123742,-460.165108,33.284,-1792.0853828481,-1803.772737973,-1814.441645991,-1662.48469406 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-gdb_81357,CC1C2OC1C(O)C2O,2.58118,1.45131,1.35918,2.0334,70.12,-0.2396,0.047,0.2866,1058.252,0.159743,-460.134458,-460.12622,-460.125276,-460.16684,32.454,-1793.0184887311,-1804.7353367791,-1815.404244797,-1663.5715396481 -gdb_81358,OC1C2CC1C(O)C2O,2.56991,1.45841,1.35648,1.2696,70.17,-0.247,0.0532,0.3002,1041.7625,0.160414,-460.137631,-460.129515,-460.128571,-460.169809,32.569,-1795.0095747881,-1806.8029789341,-1817.4718869521,-1665.4346138691 -gdb_81359,OC1C2NC1C(O)C2O,2.60824,1.46222,1.36073,3.5651,66.61,-0.24,0.0438,0.2838,1022.1235,0.149416,-476.179388,-476.171545,-476.170601,-476.211422,31.429,-1672.6082967571,-1683.683830607,-1693.75974262,-1549.320348509 -gdb_81360,OC1C2OC1C(O)C2O,2.64348,1.46673,1.3637,2.6454,62.68,-0.2492,0.0372,0.2863,1006.3235,0.13642,-496.05769,-496.049858,-496.048914,-496.089781,30.955,-1608.5126449701,-1618.706528675,-1628.189444683,-1491.9980288681 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-gdb_81365,CC1C=CC2CC1C2O,2.47912,1.612,1.27261,1.1235,83.01,-0.2293,0.0186,0.2479,1089.0501,0.184216,-387.085986,-387.077931,-387.076987,-387.117896,32.999,-2035.6109580951,-2049.2210007961,-2061.075900824,-1893.008910336 -gdb_81366,CC1C=CC2OC1C2O,2.57185,1.62312,1.28224,1.3664,75.26,-0.2364,-0.0006,0.2357,1051.583,0.160121,-423.007644,-422.999805,-422.998861,-423.039555,31.468,-1850.1174151681,-1862.085266816,-1872.754174834,-1720.6309330181 -gdb_81367,OC1C2CC1C(O)C=C2,2.51207,1.65494,1.30283,2.2236,75.92,-0.2361,0.0078,0.2439,1031.3616,0.160557,-423.009636,-423.0017,-423.000756,-423.041547,31.906,-1851.3674130961,-1863.2743963711,-1873.943304389,-1721.880930946 -gdb_81368,OC1C2NC1C(O)C=C2,2.56693,1.66067,1.30986,3.3036,72.07,-0.2279,-0.0047,0.2232,1009.8214,0.149608,-439.051128,-439.043446,-439.042502,-439.082903,30.836,-1728.7998451801,-1739.977035488,-1750.052947501,-1605.605395773 -gdb_81369,OC1C2OC1C(O)C=C2,2.56361,1.68849,1.32162,2.9401,68.47,-0.2368,-0.0042,0.2326,992.1669,0.136073,-458.926277,-458.918441,-458.917496,-458.958245,30.646,-1662.7256575161,-1672.917658694,-1682.399947193,-1546.389881479 -gdb_81370,CC1C2CC1C(C)CC2,2.25112,1.52526,1.20339,0.0886,91.63,-0.2683,0.0829,0.3512,1213.489,0.231771,-352.367789,-352.359086,-352.358142,-352.400361,35.624,-2348.4354897571,-2365.1937451111,-2379.420629159,-2179.762953084 -gdb_81371,CC1C2CC1C(C)CO2,2.33571,1.55708,1.23908,1.4486,84.59,-0.2323,0.0835,0.3157,1157.9289,0.207517,-388.284635,-388.276116,-388.275172,-388.317088,34.324,-2159.922373522,-2175.0183575351,-2188.059249573,-2004.2901013781 -gdb_81372,CC1C2CC1C(C)OC2,2.41194,1.56368,1.25888,1.3704,84.98,-0.2393,0.0866,0.3259,1142.8431,0.207142,-388.288564,-388.279851,-388.278907,-388.321768,34.354,-2162.3878563831,-2177.3621036501,-2190.402995688,-2007.2268434981 -gdb_81373,CC1C2CC1C(O)CC2,2.28971,1.52837,1.20962,1.6209,84.15,-0.2541,0.0707,0.3247,1164.1708,0.208118,-388.293383,-388.284862,-388.283918,-388.325901,34.536,-2165.4118222541,-2180.5065512491,-2193.547443287,-2009.8203381951 -gdb_81374,CC1C2CC1C(O)CO2,2.39103,1.60905,1.28406,1.5404,77.25,-0.2352,0.0699,0.3051,1089.2164,0.183776,-424.209453,-424.201094,-424.20015,-424.24189,33.221,-1976.4117590351,-1989.8304114911,-2001.6853115191,-1833.8843848471 -gdb_81375,CC1C2CCC(C)C1O2,2.09012,1.6422,1.46168,1.686,83.81,-0.2323,0.0719,0.3043,1100.1333,0.207688,-388.291263,-388.282643,-388.281698,-388.32391,34.342,-2164.0815031741,-2179.1141087781,-2192.154373307,-2008.5709677761 -gdb_81376,CC1C2CCC(O)C1O2,2.11104,1.69842,1.49952,1.8533,76.71,-0.2375,0.0663,0.3038,1041.4722,0.184002,-424.216096,-424.207572,-424.206627,-424.248964,33.209,-1980.5803013221,-1993.8954147931,-2005.7496873121,-1838.3233835131 -gdb_81377,CC1C2CN1C(C)CO2,2.32644,1.66342,1.28334,0.4327,81.37,-0.2085,0.0794,0.2878,1111.9516,0.195622,-404.315025,-404.306623,-404.305679,-404.347385,33.644,-2030.388200688,-2044.6684230011,-2057.116319034,-1881.074944174 -gdb_81378,CC1C2COC(C)C1O2,2.19284,1.71809,1.54053,1.3441,77.41,-0.2307,0.0766,0.3073,1032.609,0.183617,-424.213576,-424.205368,-424.204423,-424.245725,32.705,-1978.9989786421,-1992.5123849571,-2004.3666574761,-1836.290881862 -gdb_81379,CC1CCC2CC1C2O,2.28697,1.53264,1.21169,1.5549,84.13,-0.243,0.0727,0.3157,1162.988,0.207964,-388.291076,-388.282523,-388.281579,-388.32356,34.675,-2163.964158991,-2179.0388076981,-2192.079699736,-2008.3513396261 -gdb_81380,CC1CCC2OC1C2O,2.38029,1.56438,1.22348,1.3607,76.94,-0.2456,0.0785,0.3241,1119.2288,0.184211,-424.220504,-424.212332,-424.211388,-424.252739,32.889,-1983.3463609941,-1996.8823576331,-2008.737257661,-1840.6922299881 -gdb_81381,CC1COC2CC1C2O,2.39477,1.57837,1.24725,0.7432,77.38,-0.2307,0.0734,0.304,1104.2725,0.183903,-424.208181,-424.199924,-424.19898,-424.240394,33.152,-1975.6135675871,-1989.096225961,-2000.951125989,-1832.945631383 -gdb_81382,CC1OCC2CC1C2O,2.49486,1.57623,1.27384,1.3943,77.75,-0.2449,0.0777,0.3226,1086.1255,0.183682,-424.213029,-424.204672,-424.203727,-424.245576,33.124,-1978.6557312191,-1992.0756386931,-2003.929911212,-1836.1973830211 -gdb_81383,CC1OCC2NC1C2O,2.55692,1.58074,1.28049,0.9588,73.72,-0.2374,0.0787,0.3161,1063.571,0.172942,-440.256013,-440.247954,-440.24701,-440.288362,31.954,-1857.024406731,-1869.7421316341,-1881.004035657,-1720.8191857181 -gdb_81384,CC1OCC2OC1C2O,2.5333,1.58708,1.27375,0.3372,70.54,-0.2425,0.0817,0.3242,1058.5913,0.159908,-460.139699,-460.131766,-460.130822,-460.171783,31.391,-1796.3072634001,-1808.2155016931,-1818.8844097111,-1666.6733166351 -gdb_81385,OC1C2CC1C(O)CC2,2.38722,1.61268,1.28395,2.1983,77.16,-0.2485,0.0726,0.3211,1077.372,0.184592,-424.217341,-424.209148,-424.208204,-424.249505,33.238,-1981.361550027,-1994.8843689771,-2006.739269005,-1838.6628658821 -gdb_81386,OC1C2CC1C(O)CO2,2.46891,1.64643,1.31387,2.4733,70.33,-0.2368,0.0689,0.3057,1027.9362,0.160299,-460.133057,-460.125057,-460.124113,-460.165072,31.904,-1792.1393486221,-1804.0055438121,-1814.6744518301,-1662.4621037361 -gdb_81387,OC1C2CCC(O)C1O2,2.14543,1.87695,1.58139,2.5001,69.16,-0.2334,0.0458,0.2792,960.3993,0.161492,-460.14613,-460.138394,-460.137449,-460.178023,31.132,-1800.3427737791,-1812.3746313451,-1823.0429118541,-1670.588972795 -gdb_81388,CC1C2CC(C#C)C1O2,2.6826,1.51753,1.25205,1.3638,80.14,-0.2439,0.049,0.2929,1068.6126,0.159729,-385.837151,-385.829133,-385.828189,-385.86933,32.002,-1879.8073759941,-1891.6635310401,-1902.332439058,-1750.7450899281 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-gdb_81409,CC1C2CC1N(C2)C=O,3.9512,1.0913,1.04046,4.5371,81.41,-0.2298,0.0395,0.2693,1231.9149,0.172684,-403.158905,-403.150775,-403.14983,-403.192479,31.269,-1932.764115522,-1945.4379147951,-1956.699191309,-1797.5836167061 -gdb_81410,OC1C2CC(C=O)C1O2,2.69378,1.68512,1.35482,2.6649,68.1,-0.2559,-0.0545,0.2014,967.5313,0.136919,-458.947233,-458.939829,-458.938885,-458.979584,28.626,-1675.8757361201,-1686.3388211861,-1695.821737194,-1559.78029603 -gdb_81411,OC1C2CC1C(C2)C=O,3.97726,1.13061,1.09922,1.0905,75.28,-0.2478,-0.0251,0.2227,1149.7089,0.159989,-423.018208,-423.010167,-423.009223,-423.050902,31.083,-1856.7464202441,-1868.5875150741,-1879.256423092,-1727.751277641 -gdb_81412,OC1C2CC1C(O2)C=O,3.80986,1.15955,1.06758,3.2046,67.89,-0.2407,-0.0336,0.2071,1133.7931,0.13534,-458.933375,-458.925468,-458.924524,-458.966743,29.819,-1667.1797163981,-1677.3271644371,-1686.810080445,-1551.722452961 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-gdb_81417,OC1C2CC1C(C=O)=C2,3.44235,1.19075,1.06221,4.3416,77.84,-0.2457,-0.058,0.1877,1148.9004,0.136391,-421.804511,-421.79688,-421.795936,-421.836678,29.642,-1722.9922493851,-1733.313517417,-1742.796433425,-1607.0373713111 -gdb_81418,OC1C2NC1C(C=O)=C2,3.50154,1.20137,1.0695,3.4142,74.27,-0.2457,-0.0689,0.1768,1124.5637,0.125656,-437.847652,-437.840398,-437.839454,-437.879562,28.273,-1601.45944381,-1611.1281024821,-1620.018022485,-1491.72066989 -gdb_81419,OC1C2OC1C(C=O)=C2,3.47826,1.21644,1.07396,4.5644,70.2,-0.253,-0.0704,0.1825,1109.2574,0.111634,-457.715311,-457.707665,-457.706721,-457.747724,28.559,-1530.6852137361,-1539.219336136,-1547.516260134,-1427.999640976 -gdb_81420,CC12CC1C1CC2C1O,2.31648,1.96319,1.46986,1.3879,80.91,-0.2461,0.0778,0.3239,995.7701,0.184663,-387.055099,-387.047496,-387.046551,-387.086392,32.327,-2016.229087612,-2030.1227643811,-2041.9770369,-1873.2398668001 -gdb_81421,CC12CC1C1OC2C1O,2.37143,2.01892,1.47603,1.9367,74.12,-0.2474,0.0626,0.31,958.3189,0.159736,-422.978715,-422.970927,-422.969983,-423.010435,31.387,-1831.9642073071,-1843.9640619141,-1854.6329699321,-1702.357870938 -gdb_81422,CC12CN1C1CC2C1O,2.34417,2.05937,1.53688,2.0052,77.59,-0.2338,0.0879,0.3217,955.8921,0.172935,-403.097492,-403.09011,-403.089166,-403.128607,31.324,-1894.226905305,-1907.37008131,-1918.631985333,-1757.503361858 -gdb_81423,CC12NC1C1CC2C1O,2.36513,1.96272,1.47525,1.5619,77.46,-0.2279,0.0695,0.2974,975.0898,0.173068,-403.098341,-403.090823,-403.089879,-403.129625,31.613,-1894.759660446,-1907.8174952271,-1919.07939925,-1758.14216602 -gdb_81424,CC12NC1C1NC2C1O,2.37849,2.01105,1.48193,3.0823,74.87,-0.2107,0.067,0.2777,955.1826,0.160798,-419.127569,-419.119865,-419.11892,-419.159157,31.307,-1764.496322154,-1776.548260008,-1787.216540517,-1634.446964431 -gdb_81425,CC12NC1C1OC2C1O,2.41114,2.01839,1.48505,3.2317,70.66,-0.2209,0.0583,0.2793,938.5334,0.148029,-439.012725,-439.005022,-439.004078,-439.04444,30.684,-1704.701617053,-1715.865629672,-1725.941541685,-1581.469517106 -gdb_81426,CC12OC1C1CC2C1O,2.4025,1.94706,1.47758,0.5199,73.37,-0.254,0.0636,0.3176,960.5246,0.160159,-422.983923,-422.976425,-422.975481,-423.015274,31.029,-1835.2322741791,-1847.4141063961,-1858.083014414,-1705.3943869891 -gdb_81427,CC12OC1C1NC2C1O,2.41065,2.0031,1.48908,3.8738,70.72,-0.2341,0.0603,0.2944,939.1719,0.14796,-439.013356,-439.005702,-439.004758,-439.04498,30.665,-1705.097575232,-1716.2923357921,-1726.368247805,-1581.8083719661 -gdb_81428,CC12OC1C1OC2C1O,2.44572,2.00876,1.49199,3.6601,66.63,-0.2401,0.05,0.29,922.7577,0.135176,-458.897369,-458.889724,-458.888779,-458.929109,30.03,-1644.5856273441,-1654.897482741,-1664.37977124,-1528.106779255 -gdb_81429,CC1C2CC1C1(C)CC21,3.1409,1.39401,1.2941,0.1145,88.98,-0.2399,0.0977,0.3377,1133.8845,0.207584,-351.122572,-351.11444,-351.113496,-351.154427,33.973,-2194.902235218,-2210.2416927231,-2223.282584761,-2039.1507363641 -gdb_81430,CC1C2CC1C1(C)CN21,3.25722,1.42345,1.31277,1.5071,85.55,-0.222,0.0958,0.3178,1102.7423,0.195708,-367.161843,-367.153787,-367.152843,-367.193695,33.275,-2070.940969813,-2085.4389377491,-2097.886833782,-1921.5649623991 -gdb_81431,CC1C2CC1C1(C)OC21,3.24067,1.39842,1.32626,1.7459,81.4,-0.2445,0.0929,0.3374,1091.6431,0.18325,-387.053555,-387.04561,-387.044666,-387.085345,32.547,-2015.2602137161,-2028.9392824071,-2040.794182435,-1872.5828648771 -gdb_81432,CC1C2CC1C1(O)CC21,3.21598,1.40743,1.30755,1.2609,81.66,-0.2417,0.0843,0.326,1082.1755,0.183893,-387.045808,-387.037953,-387.037009,-387.077402,32.863,-2010.3989014931,-2024.1344459941,-2035.989346022,-1867.5985608901 -gdb_81433,CC1C2OC1C1(C)CC21,3.27517,1.42169,1.30879,1.5592,81.46,-0.2405,0.0928,0.3332,1092.2251,0.183315,-387.045344,-387.037372,-387.036428,-387.077124,32.679,-2010.1077373171,-2023.769863265,-2035.624763293,-1867.424113388 -gdb_81434,CC1C2OC1C1(C)NC21,3.34258,1.42174,1.32613,1.4872,78.12,-0.2282,0.08,0.3082,1070.257,0.17164,-403.087918,-403.080054,-403.07911,-403.119655,31.951,-1888.2191341391,-1901.0598508061,-1912.321754829,-1751.8859012901 -gdb_81435,CC1C2OC1C1(C)OC21,3.38144,1.41763,1.3372,0.2407,73.96,-0.2363,0.0736,0.3099,1053.3432,0.158843,-422.97209,-422.964293,-422.963349,-423.003822,31.307,-1827.8069601821,-1839.801167208,-1850.470075226,-1698.208153921 -gdb_81436,CC1C2OC1C1(O)CC21,3.36328,1.42278,1.31966,2.7584,74.15,-0.2405,0.0764,0.3169,1044.7267,0.159511,-422.965724,-422.95803,-422.957086,-422.997235,31.583,-1823.8122378881,-1835.871078341,-1846.539986359,-1694.074752138 -gdb_81437,CN1C2CC1C1(C)NC21,2.679,1.73448,1.46799,2.0965,82.35,-0.1915,0.0819,0.2734,1015.4024,0.183692,-383.195168,-383.187047,-383.186103,-383.227472,32.605,-1943.2485358941,-1956.8165354921,-1968.67143552,-1800.533536515 -gdb_81438,CN1C2CC1C1(C)OC21,2.68161,1.77229,1.493,1.6733,78.17,-0.2015,0.0833,0.2847,991.3617,0.170887,-403.082238,-403.074142,-403.073198,-403.114729,31.941,-1884.6548830191,-1897.3500175981,-1908.611921621,-1748.794791956 -gdb_81439,OC1C2CC1C1(O)CC21,3.27276,1.42289,1.31863,0.873,74.09,-0.247,0.075,0.322,1026.9998,0.160215,-422.969895,-422.962279,-422.961335,-423.001265,31.792,-1826.4295779271,-1838.5373640821,-1849.2062721,-1696.6036134081 -gdb_81440,OC1C2OC1C1(O)CC21,3.42643,1.44639,1.33444,1.1196,66.5,-0.2481,0.0737,0.3218,985.9882,0.136697,-458.894905,-458.887821,-458.886877,-458.925876,29.705,-1643.0394451681,-1653.703333114,-1663.186249122,-1526.0780426581 -gdb_81441,CC1C2CC1C1(CC1)C2,3.23041,1.29849,1.20987,0.2459,89.62,-0.2543,0.0962,0.3505,1177.1664,0.207868,-351.135766,-351.12773,-351.126786,-351.167769,33.427,-2203.181588964,-2218.5812873331,-2231.622179371,-2047.5229614421 -gdb_81442,CC1C2CC1C1(CC1)O2,3.45109,1.32304,1.24158,1.576,82.78,-0.2187,0.0911,0.3098,1126.7503,0.183282,-387.054033,-387.04617,-387.045226,-387.085915,32.321,-2015.5601630181,-2029.2906874471,-2041.145587475,-1872.9405450071 -gdb_81443,CC1C2CC1C1(CO1)C2,3.27626,1.32829,1.22703,1.7732,82.23,-0.2521,0.0903,0.3424,1127.7664,0.183995,-387.062006,-387.05424,-387.053296,-387.093868,31.764,-2020.5632922751,-2034.3546850771,-2046.209585105,-1877.9311240841 -gdb_81444,CC1C2CC3(CC3)C1O2,2.57662,1.6588,1.34773,1.7313,81.5,-0.2398,0.0875,0.3273,1056.9576,0.183671,-387.05718,-387.049312,-387.048368,-387.089124,32.102,-2017.5349338411,-2031.2623207251,-2043.117220753,-1874.9542213881 -gdb_81445,CC1C2CC3(CN3)C1O2,2.59449,1.68446,1.36339,1.8403,77.82,-0.2364,0.0752,0.3116,1030.6111,0.172491,-403.098324,-403.090593,-403.089649,-403.130205,31.2,-1894.7489927931,-1907.6731681571,-1918.93507218,-1758.5061212401 -gdb_81446,CC1C2CC3(CO3)C1O2,2.59649,1.72091,1.38276,0.6161,74.25,-0.2429,0.0791,0.3221,1005.3754,0.159865,-422.981931,-422.974359,-422.973415,-423.013658,30.403,-1833.982276251,-1846.1176728021,-1856.78658082,-1704.3803324451 -gdb_81447,OC1C2CC1C1(CC1)C2,3.29618,1.30461,1.21919,1.4491,81.95,-0.2385,0.0724,0.3109,1122.8435,0.184081,-387.059579,-387.05173,-387.050786,-387.091453,32.415,-2019.040327932,-2032.779637487,-2044.634537515,-1876.4156898491 -gdb_81448,OC1C2CC1C1(CC1)O2,3.55761,1.33412,1.25925,0.8399,75.31,-0.219,0.0672,0.2861,1068.3852,0.159831,-422.978418,-422.970877,-422.969933,-423.009964,31.037,-1831.777837134,-1843.932686464,-1854.601594482,-1702.0623141991 -gdb_81449,OC1C2CC1C1(CO1)C2,3.38853,1.33754,1.24211,2.0344,74.81,-0.2538,0.071,0.3248,1070.5657,0.160465,-422.986744,-422.979276,-422.978332,-423.018311,30.521,-1837.0024770681,-1849.2031345551,-1859.872042573,-1707.300131822 -gdb_81450,OC1C2CC3(CC3)C1O2,2.65389,1.69128,1.38195,1.8748,74.74,-0.244,0.0653,0.3093,1002.4534,0.160083,-422.984,-422.976354,-422.97541,-423.015788,30.89,-1835.2805923721,-1847.3695532571,-1858.038461275,-1705.716926615 -gdb_81451,OC1C2CC3(CN3)C1O2,2.64319,1.76953,1.42426,2.1242,70.31,-0.2464,0.0642,0.3106,961.2262,0.149482,-439.027399,-439.020128,-439.019184,-439.058819,29.566,-1713.9096841191,-1725.344780626,-1735.420692639,-1590.4924690171 -gdb_81452,OC1C2CC3(CO3)C1O2,2.66401,1.77982,1.43014,1.7508,66.75,-0.253,0.0638,0.3168,943.7693,0.136401,-458.910618,-458.903361,-458.902417,-458.942046,29.096,-1652.8994940851,-1663.454822974,-1672.937738982,-1536.2248631881 -gdb_81453,CC1C2CC1C1CC1C2,2.82039,1.50999,1.37881,0.0942,87.85,-0.2507,0.0891,0.3398,1090.124,0.209135,-351.1446,-351.136945,-351.136,-351.176028,32.509,-2208.7250034701,-2224.3637827681,-2237.404047297,-2052.705558273 -gdb_81454,CC1C2CC1C1CC1O2,2.96714,1.53883,1.42604,1.3894,80.86,-0.2285,0.0869,0.3153,1037.5904,0.184735,-387.059143,-387.051694,-387.05075,-387.090441,31.266,-2018.7667340081,-2032.7570471631,-2044.611947191,-1875.7806507411 -gdb_81455,CC1C2CC1C1OC1C2,2.86226,1.55537,1.4224,1.702,80.54,-0.2595,0.0888,0.3483,1036.7585,0.185081,-387.074849,-387.067469,-387.066525,-387.106101,30.838,-2028.622390362,-2042.6560016381,-2054.510901666,-1885.6074416811 -gdb_81456,CC1C2CC3CC3C1O2,2.25173,1.8793,1.605,1.6264,79.98,-0.2365,0.0779,0.3144,987.7365,0.185535,-387.060759,-387.053324,-387.052379,-387.092135,30.974,-2019.7807885521,-2033.7798868331,-2045.634159352,-1876.8436509871 -gdb_81457,CC1C2CC3NC3C1O2,2.26721,1.93724,1.64324,1.3519,76.88,-0.2349,0.0676,0.3025,957.4498,0.173947,-403.107334,-403.100013,-403.099069,-403.138656,30.168,-1900.402848883,-1913.5843029371,-1924.84620696,-1763.8091997991 -gdb_81458,CC1C2CC3OC3C1O2,2.274,1.98141,1.67177,0.5749,72.87,-0.2444,0.0593,0.3037,932.4017,0.161046,-422.992331,-422.98508,-422.984136,-423.023642,29.464,-1840.508369851,-1852.845196791,-1863.514104809,-1710.6453823011 -gdb_81459,CC1C2CN1C1CC1O2,3.02106,1.60736,1.46958,0.2753,77.6,-0.2069,0.0889,0.2959,998.6035,0.172827,-403.085343,-403.078033,-403.077089,-403.116522,30.543,-1886.6032984641,-1899.7916551171,-1911.05355914,-1749.919915593 -gdb_81460,CC1C2CN3CC3C1O2,2.31526,1.91258,1.62196,2.5638,77.04,-0.2187,0.0711,0.2898,960.3518,0.173515,-403.092996,-403.085662,-403.084717,-403.124347,30.143,-1891.4056248411,-1904.5789212781,-1915.840197792,-1754.830173518 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-gdb_81565,CC1C2CN1C2C(C)=O,2.97019,1.18779,1.13092,1.6342,79.94,-0.2368,-0.019,0.2178,1213.3201,0.169595,-403.085375,-403.076328,-403.075384,-403.119803,33.525,-1886.623378752,-1898.721752272,-1909.983656295,-1751.978772622 -gdb_81566,CC1C2CN1C2C(N)=O,3.28968,1.22144,1.03548,4.2221,77.04,-0.2274,0.0163,0.2437,1206.4748,0.159459,-419.154008,-419.145059,-419.144115,-419.188497,33.201,-1781.087032605,-1792.3577217541,-1803.026629772,-1652.858078491 -gdb_81567,CC1C2C[NH+]1C2C([O-])=O,3.10622,1.27024,1.1187,10.5424,73.5,-0.1921,0.02,0.2121,1140.6805,0.148139,-439.005365,-438.997222,-438.996277,-439.038506,30.734,-1700.083150813,-1710.9710594721,-1721.0463439761,-1577.7458787001 -gdb_81568,CC1C2[NH2+]C1C2C([O-])=O,3.27886,1.21976,0.99512,12.8547,75.79,-0.1812,-0.0033,0.1779,1199.9521,0.147424,-438.999252,-438.990946,-438.990002,-439.033169,31.246,-1696.2471882961,-1707.0328129881,-1717.1087250011,-1574.3968631671 -gdb_81569,CC1C2OC1C2C(C)=O,3.29686,1.14844,1.00435,1.7601,76.34,-0.2363,-0.0251,0.2113,1254.8148,0.15678,-422.974127,-422.965159,-422.964215,-423.008477,33.119,-1829.0851960151,-1840.3445900021,-1851.01349802,-1701.1292083161 -gdb_81570,CC1C2OC1C2C(N)=O,3.44901,1.16822,0.9876,2.8524,73.08,-0.2377,0.0129,0.2506,1222.4898,0.146678,-439.046297,-439.037459,-439.036514,-439.080775,32.743,-1725.7683492011,-1736.2201391051,-1746.295423609,-1604.2700566211 -gdb_81571,CN1C2CC1C2C(C)=O,2.65211,1.35475,1.22667,2.4857,80.83,-0.2172,-0.0134,0.2039,1138.2017,0.169026,-403.080068,-403.0711,-403.070156,-403.113912,33.646,-1883.293188489,-1895.4411352201,-1906.703039243,-1748.2821171031 -gdb_81572,CN1C2CC1C2C(N)=O,2.70964,1.38076,1.24469,3.3383,76.75,-0.2134,0.0278,0.2412,1099.555,0.158734,-419.151622,-419.142685,-419.141741,-419.185431,33.426,-1779.589796131,-1790.868015388,-1801.536923406,-1650.9341358971 -gdb_81573,C[NH+]1C2CC1C2C([O-])=O,2.7806,1.49355,1.34476,10.5733,72.39,-0.1825,0.0127,0.1952,1021.9282,0.148396,-438.99721,-438.988966,-438.988022,-439.03081,30.517,-1694.9658149181,-1705.7903451681,-1715.866257181,-1572.916569436 -gdb_81574,NC(=O)C1C2CC1C2O,3.23291,1.20334,1.02536,3.8918,72.81,-0.2368,0.0277,0.2645,1182.6593,0.147825,-439.060499,-439.051815,-439.050871,-439.094588,32.535,-1734.680232019,-1745.228658309,-1755.304570322,-1612.937838438 -gdb_81575,NC(=O)C1C2NC1C2O,3.29269,1.22929,0.99834,5.0744,70,-0.2307,0.0305,0.2612,1167.743,0.136994,-455.098751,-455.090605,-455.089661,-455.132136,31.103,-1610.079534943,-1620.076380822,-1629.55929683,-1494.272748993 -gdb_81576,NC(=O)C1C2OC1C2O,3.37934,1.22918,1.0011,3.8387,65.74,-0.2363,0.023,0.2593,1149.9321,0.12378,-474.975483,-474.967309,-474.966365,-475.008873,30.887,-1544.998694026,-1554.0894169091,-1562.979336912,-1435.932609754 -gdb_81577,NC(=O)N1C2CC1C2O,2.76175,1.57477,1.30692,3.4035,69.45,-0.2343,0.0278,0.2621,1009.3101,0.136837,-455.108383,-455.100574,-455.09963,-455.14053,30.898,-1616.123701631,-1626.332018043,-1635.814934051,-1499.540059539 -gdb_81578,[NH3+]C1C2CC1C2C([O-])=O,3.2995,1.23498,1.0111,15.6361,75.09,-0.1584,-0.0322,0.1262,1176.161,0.148532,-438.980256,-438.972133,-438.971188,-439.01356,30.866,-1684.3270273321,-1695.2274861711,-1705.302770675,-1562.0920391861 -gdb_81579,[NH3+]C1C2NC1C2C([O-])=O,3.6469,1.20873,1.01612,14.2816,70.49,-0.1634,-0.0124,0.151,1150.4952,0.137193,-455.03127,-455.023587,-455.022642,-455.064098,29.492,-1567.7346001141,-1578.0219826601,-1587.5042711591,-1451.5782916511 -gdb_81580,[NH3+]C1C2OC1C2C([O-])=O,3.68419,1.21285,1.01768,14.3982,66.9,-0.1699,-0.0241,0.1457,1133.4241,0.123955,-474.903473,-474.895764,-474.89482,-474.936313,29.347,-1499.8117709361,-1509.1942855041,-1518.0842055071,-1390.400556714 -gdb_81581,OC1C2[NH2+]C1C2C([O-])=O,3.47858,1.22227,1.02281,12.0302,67.3,-0.1824,0.0026,0.185,1132.0398,0.124142,-474.930942,-474.92291,-474.921966,-474.965157,29.938,-1517.0488156571,-1526.228644818,-1535.118564821,-1408.5004263101 -gdb_81582,CC1C2CC1C2C1CC1,3.28472,1.14861,0.99239,0.1968,90.02,-0.2681,0.0951,0.3632,1314.6135,0.207022,-351.086942,-351.078427,-351.077482,-351.120391,33.881,-2172.5440895481,-2187.6432111061,-2200.683475635,-2017.79284004 -gdb_81583,CC1C2CC1C2C1CO1,3.24308,1.21612,1.03872,1.466,83.12,-0.2606,0.0967,0.3573,1236.9383,0.183038,-387.010282,-387.002003,-387.001059,-387.043562,32.161,-1988.1060167591,-2001.5754974441,-2013.430397472,-1846.3636563301 -gdb_81584,CC1C2CC1C2N1CC1,3.41549,1.18731,1.02615,1.0577,87.13,-0.2208,0.0958,0.3166,1263.9786,0.195199,-367.122227,-367.113888,-367.112944,-367.15538,32.996,-2046.0815732691,-2060.4019561581,-2072.849852191,-1897.5219550641 -gdb_81585,CC1C2CN1C2C1CN1,3.4413,1.20473,1.04922,2.1579,83.1,-0.2306,0.0776,0.3081,1229.0599,0.184415,-383.155424,-383.147194,-383.14625,-383.188519,32.059,-1918.308818198,-1931.8084193151,-1943.663319343,-1776.090178438 -gdb_81586,CC1C2CN1C2C1CO1,3.18875,1.28662,1.09703,1.639,79.79,-0.2264,0.0856,0.312,1178.5891,0.171558,-403.036284,-403.02816,-403.027216,-403.069235,31.384,-1855.8183344331,-1868.4958987601,-1879.757802783,-1720.24689751 -gdb_81587,CC1C2OC1C2C1CC1,3.46418,1.13689,0.98968,2.0375,82.39,-0.2328,0.0815,0.3143,1281.6147,0.182375,-387.00246,-386.994096,-386.993151,-387.035623,32.806,-1983.197641361,-1996.613783781,-2008.4680563,-1841.381862379 -gdb_81588,CC1C2OC1C2C1CO1,3.3825,1.2082,1.04027,1.6726,75.6,-0.2384,0.0839,0.3223,1200.8678,0.158406,-422.925742,-422.917611,-422.916667,-422.958972,31.055,-1798.7231730501,-1810.5077920701,-1821.176700088,-1670.064375271 -gdb_81589,CC1C2OC1C2N1CC1,3.62232,1.17017,1.01975,2.0294,79.6,-0.231,0.0774,0.3084,1234.3715,0.170431,-403.037471,-403.029227,-403.028283,-403.070609,31.931,-1856.563187616,-1869.165450863,-1880.427354886,-1721.109094876 -gdb_81590,CN1C2CC1C2N1CC1,2.95781,1.30899,1.10373,2.0944,85.33,-0.1938,0.0949,0.2887,1195.4244,0.182712,-383.146746,-383.138433,-383.137489,-383.17979,32.441,-1912.863295096,-1926.3108129661,-1938.165712994,-1770.6126523771 -gdb_81591,OC1C2CC1C2C1CC1,3.38551,1.15676,1.00325,1.4043,82.29,-0.2507,0.0759,0.3265,1255.2718,0.183475,-387.014564,-387.006363,-387.005419,-387.047537,32.709,-1990.7930102971,-2004.3114366841,-2016.166336712,-1848.858004605 -gdb_81592,OC1C2CC1C2C1CO1,3.33787,1.22837,1.05378,3.0373,75.42,-0.251,0.0745,0.3254,1177.0058,0.15954,-422.937559,-422.92961,-422.928666,-422.970467,30.945,-1806.1384469031,-1818.0372725611,-1828.706180579,-1677.2775912261 -gdb_81593,OC1C2CC1C2N1CC1,3.61024,1.18313,1.03554,2.1591,79.6,-0.2241,0.0793,0.3034,1206.4946,0.171641,-403.050037,-403.041953,-403.041009,-403.08303,31.794,-1864.44846571,-1877.1511303971,-1888.41303442,-1728.9033841651 -gdb_81594,OC1C2CC1N2C1CC1,4.93387,1.01377,0.97707,0.9595,80.01,-0.203,0.0742,0.2773,1269.6595,0.17088,-403.039334,-403.031189,-403.030244,-403.072159,32.332,-1857.732236883,-1870.3966235211,-1881.657900035,-1722.081733826 -gdb_81595,OC1C2NC1C2N1CC1,3.69438,1.18343,1.03541,2.6425,76,-0.2325,0.0783,0.3109,1186.4208,0.160742,-419.089673,-419.082009,-419.081065,-419.122109,30.425,-1740.71624109,-1752.7932793041,-1763.4621873221,-1611.1990109991 -gdb_81596,OC1C2OC1C2C1CC1,3.60998,1.1452,1.00383,2.0261,74.76,-0.2492,0.0685,0.3176,1219.4452,0.1594,-422.931792,-422.923963,-422.923019,-422.96458,30.961,-1802.5196025,-1814.4937292381,-1825.162637256,-1673.583445743 -gdb_81597,OC1C2OC1C2C1CN1,3.62985,1.16893,1.02289,1.8268,71.22,-0.2519,0.0552,0.307,1181.2582,0.148362,-438.970497,-438.962865,-438.961921,-439.002936,29.931,-1678.2031670011,-1689.4117327591,-1699.487644772,-1555.42538357 -gdb_81598,OC1C2OC1C2C1CO1,3.52346,1.22246,1.06073,2.8061,67.97,-0.2553,0.0672,0.3225,1136.8029,0.135505,-458.854837,-458.847295,-458.846351,-458.887442,29.167,-1617.8964145561,-1628.27290338,-1637.755819388,-1501.960361752 -gdb_81599,OC1C2OC1C2N1CC1,3.76983,1.17949,1.03377,2.0683,71.97,-0.2379,0.0619,0.2998,1172.6243,0.14756,-438.965946,-438.958283,-438.957339,-438.998422,30.073,-1675.347373542,-1686.536486521,-1696.612398534,-1552.5928079441 -gdb_81600,CC1C2CC1C2CC#C,3.63556,0.94232,0.89421,0.7822,89.29,-0.2563,0.0594,0.3157,1410.2094,0.182049,-349.868787,-349.859933,-349.858988,-349.902597,34.537,-2035.992483567,-2049.1017740861,-2060.956046605,-1894.8387265801 -gdb_81601,CC1C2CC1C2CC#N,3.65718,0.94409,0.89306,4.1704,84.19,-0.3046,0.0391,0.3437,1380.8999,0.171894,-365.977926,-365.96946,-365.968515,-366.011552,32.391,-1955.8740169741,-1968.3376007321,-1979.598877246,-1820.9821722981 -gdb_81602,CC1C2CC1N2CC#C,4.52356,0.92781,0.88327,1.4595,86.61,-0.2195,0.0493,0.2687,1391.6536,0.169576,-365.893324,-365.884552,-365.883608,-365.926981,34.003,-1902.7855005561,-1915.0570665601,-1926.318970583,-1767.9131086591 -gdb_81603,CC1C2CC1N2CC#N,4.61847,0.91949,0.87591,4.7087,81.55,-0.2393,0.0282,0.2675,1371.0731,0.159361,-382.001577,-381.993178,-381.992234,-382.035095,31.886,-1822.111060989,-1833.7275075971,-1844.396415615,-1693.5288193081 -gdb_81604,CC1C2CN1C2CC#N,4.05036,0.93292,0.88419,3.4671,80.85,-0.2425,0.0311,0.2736,1365.6871,0.160151,-382.003107,-381.994691,-381.993746,-382.036829,31.701,-1823.071149759,-1834.6769287141,-1845.345209223,-1694.616919914 -gdb_81605,CC1C2OC1C2CC#C,3.83926,0.93485,0.89407,1.6652,81.68,-0.2389,0.0515,0.2903,1376.9309,0.15735,-385.783878,-385.77515,-385.774206,-385.817697,33.428,-1846.3780890371,-1857.788712693,-1868.457620711,-1718.344917731 -gdb_81606,CC1C2OC1C2CC#N,3.88048,0.93328,0.8897,3.8273,76.75,-0.254,0.0305,0.2845,1350.8221,0.147109,-401.891853,-401.8835,-401.882556,-401.925502,31.326,-1765.5292019681,-1776.2859612461,-1786.361873259,-1643.766728099 -gdb_81607,CN1C2CC1C2CC#N,2.91994,1.20613,1.05224,3.5663,80.43,-0.2175,0.0329,0.2504,1200.2944,0.159488,-381.993583,-381.985094,-381.98415,-382.027539,31.853,-1817.094754043,-1828.6547248411,-1839.323632859,-1688.787361304 -gdb_81608,OC1C2CC1C2CC#C,3.75973,0.94473,0.89988,1.4762,81.36,-0.2557,0.0552,0.3109,1351.2449,0.158522,-385.795784,-385.787219,-385.786274,-385.829324,33.349,-1853.8492111911,-1865.3621188141,-1876.030399323,-1725.640964874 -gdb_81609,OC1C2CC1C2CC#N,3.78923,0.94542,0.89788,3.9631,76.35,-0.2682,0.0346,0.3028,1322.9547,0.148341,-401.904357,-401.896176,-401.895232,-401.937707,31.22,-1773.3755745041,-1784.2402653301,-1794.316177343,-1651.425475444 -gdb_81610,OC1C2CC1N2CC#C,4.64945,0.93656,0.89149,1.5007,78.8,-0.2225,0.0459,0.2684,1325.0013,0.146136,-401.820108,-401.81165,-401.810706,-401.853397,32.724,-1720.5085687631,-1731.199439596,-1741.275351609,-1598.5201916541 -gdb_81611,OC1C2CC1N2CC#N,4.66623,1.02348,0.9341,3.8967,73.56,-0.238,0.0215,0.2595,1231.2817,0.135881,-417.924908,-417.916761,-417.915817,-417.958112,30.789,-1637.6673406191,-1647.6641864981,-1657.147102506,-1522.0029992121 -gdb_81612,OC1C2NC1C2CC#N,4.01927,0.93199,0.89346,3.1882,73.08,-0.265,0.0289,0.2939,1308.2839,0.137393,-417.943776,-417.935984,-417.935039,-417.9768,29.821,-1649.5071804311,-1659.7267920051,-1669.209080504,-1533.7298874041 -gdb_81613,OC1C2OC1C2CC#C,4.02463,0.936,0.90117,1.4588,73.85,-0.2546,0.0467,0.3013,1316.7226,0.134395,-421.712628,-421.704446,-421.703502,-421.74599,31.568,-1665.3348399381,-1675.3103505111,-1684.793266519,-1550.129835119 -gdb_81614,OC1C2OC1C2CC#N,4.07354,0.93357,0.89591,3.0871,69.01,-0.2708,0.0253,0.2961,1291.5269,0.124147,-437.819916,-437.812114,-437.81117,-437.85306,29.474,-1584.0548541861,-1593.3796379261,-1602.269557929,-1475.0904263721 -gdb_81615,CC1C2CC1C2CC=O,3.4241,0.92311,0.84479,2.6834,84.35,-0.2472,-0.0192,0.228,1446.4704,0.181948,-387.046662,-387.037789,-387.036844,-387.081274,33.307,-2010.9347941791,-2024.0315345181,-2035.885807037,-1870.0282757381 -gdb_81616,CC1C2CC1C2NC=O,4.28657,0.9257,0.84089,3.8804,82.52,-0.2455,0.0306,0.2761,1413.5924,0.171722,-403.12288,-403.114243,-403.113298,-403.157335,32.61,-1910.1581037971,-1922.5137560071,-1933.775032521,-1775.5304404101 -gdb_81617,CC1C2CC1C2OC=N,3.83489,0.95275,0.85665,3.1778,83.1,-0.2565,0.0241,0.2806,1413.7319,0.171118,-403.094391,-403.085745,-403.084801,-403.128545,32.426,-1892.280999896,-1904.6310045251,-1915.892908548,-1757.4644563 -gdb_81618,CC1C2CC1C2OC=O,4.0924,0.91166,0.82195,3.9234,78.72,-0.2774,0.0091,0.2865,1424.546,0.158835,-422.997673,-422.989168,-422.988224,-423.032356,31.471,-1843.8605229291,-1855.4104535831,-1866.079361601,-1716.1134957271 -gdb_81619,CC1C2CC1N2CC=O,5.10447,0.81692,0.79644,3.2806,81.57,-0.2299,-0.0206,0.2093,1493.809,0.169248,-403.074104,-403.065259,-403.064314,-403.108418,32.97,-1879.550724813,-1891.7758551511,-1903.037131665,-1744.834582657 -gdb_81620,CC1C2CN1C2CC=O,3.29946,0.99914,0.89611,3.7597,80.67,-0.2323,-0.0185,0.2137,1366.6812,0.170189,-403.072596,-403.063797,-403.062852,-403.107217,32.637,-1878.604441241,-1890.8584369931,-1902.119713507,-1744.080944348 -gdb_81621,CC1C2OC1C2CC=O,3.64709,0.90969,0.84033,1.9154,77.06,-0.2447,-0.027,0.2176,1416.9588,0.157234,-422.96174,-422.953009,-422.952064,-422.996224,32.234,-1821.3122420321,-1832.720355652,-1843.388636161,-1693.440340539 -gdb_81622,CC1C2OC1C2NC=O,4.60901,0.91327,0.83506,4.4415,75.13,-0.2514,0.0207,0.2721,1387.2085,0.146858,-439.036439,-439.027943,-439.026999,-439.070468,31.534,-1719.582365479,-1730.248763461,-1740.324675474,-1597.802321358 -gdb_81623,CC1C2OC1C2OC=N,4.25756,0.91661,0.83238,1.5114,75.89,-0.2532,0.0167,0.2699,1406.748,0.146352,-439.007847,-438.99932,-438.998376,-439.042121,31.333,-1701.6406281511,-1712.287573354,-1722.363485367,-1580.014323735 -gdb_81624,CC1C2OC1C2OC=O,4.43962,0.89229,0.81218,2.0738,71.3,-0.2609,-0.0009,0.2599,1401.3963,0.134054,-458.910758,-458.902402,-458.901458,-458.944782,30.381,-1652.9873453451,-1662.853041843,-1672.335957851,-1537.941727812 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-gdb_81737,CC1C(O)C2CC12C#N,3.04082,1.2606,1.06284,4.3333,77.41,-0.2687,0.0185,0.2873,1158.4849,0.147315,-401.938686,-401.929894,-401.92895,-401.971954,33.006,-1794.9173309651,-1805.398613792,-1815.474525805,-1672.915776167 -gdb_81738,CC1C(O)C2NC12C#C,3.15035,1.27186,1.06791,2.0239,79.72,-0.2331,0.0255,0.2586,1157.3107,0.146457,-401.873249,-401.864433,-401.863489,-401.906395,33.954,-1753.855024532,-1764.321247143,-1774.397159156,-1631.776913636 -gdb_81739,CC1C(O)C2NC12C#N,3.14329,1.27657,1.07134,2.0587,74.05,-0.2618,0.004,0.2657,1131.1228,0.136167,-417.978202,-417.969737,-417.968793,-418.011203,31.847,-1671.1098052651,-1680.907103282,-1690.39001929,-1555.318079531 -gdb_81740,CC1C(O)C2OC12C#C,3.22297,1.27868,1.07331,1.6409,75.64,-0.2492,0.0127,0.2619,1138.7749,0.13346,-421.753118,-421.74436,-421.743415,-421.786299,33.282,-1690.742679348,-1700.356744737,-1709.8390332361,-1575.4240954 -gdb_81741,CC1C(O)C2OC12C#N,3.21606,1.28253,1.07577,2.7558,70.07,-0.2758,-0.0102,0.2656,1113.5635,0.123094,-437.85633,-437.847904,-437.84696,-437.889374,31.25,-1606.9049669121,-1615.838185036,-1624.7281050391,-1497.877788198 -gdb_81742,CC1C2CC2(C#C)C1C,2.97675,1.23008,1.04337,0.8919,90.62,-0.2283,0.0428,0.2711,1246.3593,0.180821,-349.904037,-349.89459,-349.893646,-349.937637,36.622,-2058.1121758171,-2070.8493534991,-2082.704253527,-1916.8266419401 -gdb_81743,CC1C2CC2(C#C)C1O,3.15512,1.23231,1.06552,1.8266,83.87,-0.2306,0.0419,0.2725,1194.5749,0.157149,-385.830664,-385.821375,-385.820431,-385.864263,35.419,-1875.7367251111,-1886.7953162181,-1897.464224236,-1747.5655018251 -gdb_81744,CC1C2CC2(C#N)C1C,2.97272,1.23692,1.04736,4.4845,84.56,-0.2665,0.0224,0.2889,1218.2377,0.170847,-366.012288,-366.00326,-366.002315,-366.045678,34.307,-1977.4364812321,-1989.5474049321,-2000.808681446,-1842.3965444321 -gdb_81745,CC1C2CC2(C#N)C1O,3.15081,1.23965,1.07045,4.9761,77.89,-0.2689,0.0211,0.29,1166.0383,0.147131,-401.938565,-401.92968,-401.928736,-401.971976,33.12,-1794.841402376,-1805.2643268661,-1815.340238879,-1672.9295813651 -gdb_81746,CC1C2CC2(C#N)N1C,3.11399,1.29014,1.0882,4.8637,81.43,-0.2265,0.0121,0.2386,1166.4386,0.158689,-382.041341,-382.032442,-382.031498,-382.074566,33.592,-1847.0633288651,-1858.3660209731,-1869.034928991,-1718.2972270471 -gdb_81747,CC1C2NC2(C#C)C1C,3.09958,1.24421,1.05239,1.1966,87.6,-0.2213,0.0334,0.2547,1218.7152,0.169474,-365.944375,-365.935102,-365.934158,-365.97784,35.72,-1934.820462515,-1946.77764651,-1958.039550533,-1799.82758889 -gdb_81748,CC1C2NC2(C#C)C1O,3.30637,1.23562,1.07175,2.3674,80.54,-0.2329,0.0263,0.2592,1169.7763,0.146452,-401.873464,-401.864636,-401.863692,-401.906623,33.947,-1753.9899389671,-1764.4486314701,-1774.524543483,-1631.9199856881 -gdb_81749,CC1C2NC2(C#N)C1C,3.09061,1.25044,1.05628,3.5597,81.69,-0.2506,0.0122,0.2628,1191.5114,0.159311,-382.050299,-382.041411,-382.040467,-382.083585,33.519,-1852.684554487,-1863.994149194,-1874.663057212,-1723.9567307181 -gdb_81750,CC1C2NC2(C#N)C1N,3.19809,1.24401,1.06264,2.685,78.74,-0.2421,0.01,0.2521,1166.4569,0.148736,-398.09744,-398.088735,-398.087791,-398.130574,32.915,-1733.661784912,-1744.197033513,-1754.272945526,-1611.2159537421 -gdb_81751,CC1C2NC2(C#N)C1O,3.29144,1.24216,1.07443,3.9574,74.74,-0.2623,0.0046,0.2669,1143.2141,0.136202,-417.978276,-417.96981,-417.968866,-418.011276,31.808,-1671.156240931,-1680.952911439,-1690.435827447,-1555.3638876881 -gdb_81752,CC1C2OC2(C#C)C1C,3.17041,1.25621,1.05841,1.82,83.34,-0.2421,0.0214,0.2635,1197.7357,0.156583,-385.826383,-385.817207,-385.816263,-385.859837,34.945,-1873.0503590821,-1884.179858706,-1894.848766724,-1744.788146991 -gdb_81753,CC1C2OC2(C#C)C1O,3.36729,1.25051,1.07525,1.8385,76.42,-0.2491,0.0127,0.2618,1150.3654,0.133432,-421.753414,-421.744641,-421.743697,-421.786593,33.308,-1690.9284220121,-1700.533074766,-1710.015990774,-1575.608583046 -gdb_81754,CC1C2OC2(C#N)C1C,3.15989,1.26227,1.06134,4.4116,77.55,-0.2757,-0.0012,0.2746,1171.4675,0.14632,-401.930619,-401.9218,-401.920856,-401.963914,32.843,-1789.855215862,-1800.3195559461,-1810.395467959,-1667.870603807 -gdb_81755,CC1C2OC2(C#N)C1N,3.26564,1.25733,1.06692,3.3689,74.64,-0.2508,-0.0039,0.2469,1146.8351,0.135618,-417.976966,-417.968287,-417.967343,-418.010171,32.321,-1670.3342041411,-1679.997215232,-1689.4801312401,-1554.670490243 -gdb_81756,CC1C2OC2(C#N)C1O,3.34901,1.2574,1.07678,4.3396,70.72,-0.277,-0.0101,0.2668,1124.6942,0.123068,-437.856518,-437.848074,-437.847129,-437.889567,31.272,-1607.0229386041,-1615.944861566,-1624.83415406,-1497.998897435 -gdb_81757,CC1N(C)C2CC12C#N,3.0871,1.26045,1.07329,4.5282,81.85,-0.2252,0.0189,0.2441,1180.6064,0.158906,-382.042982,-382.034122,-382.033178,-382.076139,33.489,-1848.093071134,-1859.4202360931,-1870.089144111,-1719.284298704 -gdb_81758,NC1C(O)C2NC12C#N,3.21517,1.27126,1.07385,1.6203,71.13,-0.2454,0.0025,0.2479,1109.4756,0.125354,-434.022219,-434.013838,-434.012893,-434.055307,31.438,-1550.126697574,-1559.087526094,-1567.976818588,-1440.76693909 -gdb_81759,NC1C(O)C2OC12C#N,3.43718,1.25522,1.09077,2.4234,66.99,-0.2674,-0.012,0.2554,1087.461,0.112534,-453.902015,-453.893921,-453.892977,-453.934634,30.392,-1486.9685442331,-1495.220915092,-1503.51783909,-1384.052048161 -gdb_81760,OC1C2CC2(C#C)C1O,3.28447,1.24369,1.07956,2.1048,75.81,-0.2404,0.0295,0.2699,1134.2055,0.133967,-421.759371,-421.750467,-421.749523,-421.792737,33.85,-1694.6664931251,-1704.1889422001,-1713.671858208,-1579.4639983421 -gdb_81761,OC1C2CC2(C#N)C1O,3.28214,1.24897,1.0829,2.1984,70.2,-0.271,0.0106,0.2816,1107.4297,0.123732,-437.866471,-437.857888,-437.856944,-437.899781,31.686,-1613.2685356811,-1622.103234892,-1630.993154895,-1504.4082743611 -gdb_81762,OC1C2NC2(C#C)C1O,3.32614,1.2607,1.08269,3.1276,72.71,-0.2387,0.0188,0.2575,1112.8292,0.123043,-437.798267,-437.789706,-437.788762,-437.831579,32.547,-1570.4699118451,-1579.318416254,-1588.208336257,-1461.610905543 -gdb_81763,OC1C2NC2(C#N)C1O,3.30115,1.27033,1.08471,3.0458,67.16,-0.2616,-0.0032,0.2583,1086.6543,0.112709,-453.902126,-453.893894,-453.89295,-453.935402,30.446,-1487.0381977321,-1495.203972349,-1503.500896347,-1384.533975073 -gdb_81764,OC1C2OC2(C#C)C1O,3.39361,1.26947,1.0862,1.9904,68.78,-0.2482,0.0044,0.2526,1095.7137,0.109696,-457.676358,-457.667678,-457.666734,-457.711027,32.06,-1506.2418556591,-1514.127133753,-1522.424057751,-1404.971943203 -gdb_81765,OC1C2OC2(C#N)C1O,3.37161,1.30756,1.09446,3.9503,63.09,-0.2802,-0.0166,0.2636,1060.1078,0.099878,-473.779544,-473.771644,-473.7707,-473.812038,29.429,-1422.3878279891,-1429.87338285,-1437.577310843,-1326.130457425 -gdb_81766,CC1(C)C(O)C2CC12O,2.09131,1.71027,1.2981,1.4292,77.87,-0.2434,0.062,0.3054,1092.4691,0.18001,-424.196843,-424.187102,-424.186158,-424.230323,37.822,-1968.4988705451,-1981.050305563,-1992.905205591,-1826.625988244 -gdb_81767,CC1(O)C(O)C2CC12O,2.13665,1.7374,1.31041,2.0799,70.96,-0.2329,0.0596,0.2925,1047.4815,0.156685,-460.127426,-460.118044,-460.1171,-460.160685,36.306,-1788.6058454431,-1799.604823195,-1810.273731213,-1659.709221753 -gdb_81768,CC12CC1C(O)C2(C)C,2.07347,1.67588,1.27906,1.3731,85.18,-0.242,0.0683,0.3104,1143.8549,0.203823,-388.27299,-388.263057,-388.262113,-388.306608,38.86,-2152.615031217,-2166.8237175041,-2179.864609542,-1997.713807058 -gdb_81769,CC12CC1C(O)C2(C)O,2.11296,1.69684,1.29153,1.5177,78.22,-0.2441,0.0676,0.3118,1100.3792,0.180106,-424.202457,-424.192732,-424.191788,-424.235931,37.771,-1972.0217060711,-1984.583181233,-1996.438081261,-1830.1450587161 -gdb_81770,CC12NC1C(O)C2(C)C,2.08989,1.70701,1.30238,2.8014,81.55,-0.2311,0.0735,0.3046,1115.3098,0.192793,-404.318655,-404.309052,-404.308107,-404.352003,37.667,-2032.666058358,-2046.1926423621,-2058.639910886,-1883.972780736 -gdb_81771,CC12NC1C(O)C2(C)O,2.13069,1.72798,1.31262,3.2179,74.52,-0.2312,0.0684,0.2996,1072.5354,0.168984,-440.246254,-440.236811,-440.235867,-440.279538,36.638,-1850.9005464001,-1862.749798847,-1874.01170287,-1715.282046302 -gdb_81772,CC12OC1C(O)C2(C)C,2.10698,1.7144,1.30924,2.1487,77.61,-0.2427,0.0781,0.3208,1097.8979,0.179723,-424.203206,-424.193551,-424.192607,-424.236731,37.203,-1972.4917103121,-1985.0971111041,-1996.952011132,-1830.647065916 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-gdb_81781,CC1N2CC2(C)C1(C)C,2.04037,1.69337,1.28006,1.5949,88.49,-0.221,0.0767,0.2977,1169.5453,0.215558,-368.386185,-368.3761,-368.375156,-368.419898,39.399,-2211.374973977,-2226.3768316401,-2240.010719683,-2049.79579904 -gdb_81782,CC1N2CC2(C)C1(C)O,2.09045,1.71814,1.29056,2.4425,81.7,-0.2199,0.0656,0.2855,1124.9351,0.191579,-404.314629,-404.304664,-404.303719,-404.348304,38.454,-2030.1397071241,-2043.4391328701,-2055.886401394,-1881.651624945 -gdb_81783,CN1C2CC2(O)C1(C)C,2.12995,1.71508,1.31589,0.7899,81.92,-0.199,0.0679,0.2669,1107.3113,0.191696,-404.303429,-404.293701,-404.292757,-404.336718,38.221,-2023.111606324,-2036.559751703,-2049.007647736,-1874.381305671 -gdb_81784,CC12CC1C(O)C21CC1,2.12098,1.80857,1.21499,1.7267,82.51,-0.2421,0.0749,0.317,1111.5723,0.181738,-387.050665,-387.04175,-387.040806,-387.083613,35.117,-2013.446712706,-2026.517097667,-2038.371997695,-1871.4960192891 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-gdb_81789,CC12NC1C(O)C21CO1,2.1323,1.92752,1.22645,2.8813,71.74,-0.2345,0.0651,0.2996,1047.2022,0.146584,-439.014952,-439.006527,-439.005583,-439.047686,32.379,-1706.099079596,-1716.810030717,-1726.88594273,-1583.50641132 -gdb_81790,CC12OC1C(O)C21CC1,2.13047,1.90685,1.22989,2.1931,75.21,-0.2442,0.0821,0.3263,1066.292,0.157707,-422.976279,-422.967693,-422.966749,-423.009092,33.354,-1830.435595383,-1841.9346978081,-1852.603605826,-1701.5151263511 -gdb_81791,CC12OC1C(O)C21CN1,2.13688,1.92535,1.22987,2.82,71.64,-0.236,0.0644,0.3004,1046.5615,0.146438,-439.015094,-439.006638,-439.005694,-439.047841,32.497,-1706.188185874,-1716.8796842161,-1726.955596229,-1583.603675215 -gdb_81792,CC12OC1C(O)C21CO1,2.1482,1.93526,1.22875,1.5539,67.93,-0.2424,0.0677,0.31,1031.2902,0.133658,-458.897854,-458.889459,-458.888514,-458.930648,31.782,-1644.8899692091,-1654.731192856,-1664.213481355,-1529.0725156061 -gdb_81793,CC1C2CC2(C)C11CC1,1.99679,1.74094,1.29023,0.3065,89.9,-0.2342,0.0907,0.3249,1150.9694,0.204978,-351.122825,-351.113659,-351.112715,-351.155963,36.431,-2195.060994995,-2209.7516081941,-2222.792500232,-2040.114590188 -gdb_81794,CC1C2CC2(C)C11CO1,2.03826,1.75977,1.288,1.9851,82.58,-0.2526,0.0897,0.3423,1114.9508,0.181261,-387.049816,-387.040905,-387.039961,-387.082857,34.681,-2012.9139575651,-2025.9868525621,-2037.84175259,-1871.0216224851 -gdb_81795,CC1C2CC2(O)C11CC1,2.04077,1.7748,1.28597,1.0925,82.92,-0.2352,0.0737,0.309,1106.2364,0.181391,-387.045932,-387.037032,-387.036088,-387.078844,35.262,-2010.476712609,-2023.5565102051,-2035.411410233,-1868.5034288681 -gdb_81796,CC1C2CC2(O)C11CN1,2.06569,1.77933,1.28835,1.0941,79.17,-0.2318,0.0757,0.3075,1085.8199,0.170335,-403.088505,-403.079785,-403.078841,-403.121312,34.267,-1888.5874819221,-1900.8910508851,-1912.152954908,-1752.925683703 -gdb_81797,CC1C2CC2(O)C11CO1,2.08271,1.78869,1.28424,1.0233,75.48,-0.2455,0.0713,0.3168,1070.4641,0.157626,-422.972611,-422.963974,-422.963029,-423.005402,33.534,-1828.133892371,-1839.6009918371,-1850.269272346,-1699.1996181411 -gdb_81798,CC1C2NC2(C)C11CC1,2.02194,1.76009,1.2833,1.4728,86.09,-0.2375,0.0857,0.3232,1130.4617,0.193866,-367.167276,-367.15827,-367.157326,-367.200308,35.495,-2074.35022621,-2088.2520605961,-2100.699956629,-1925.714679416 -gdb_81799,CC1C2NC2(C)C11CN1,2.04801,1.7658,1.28738,2.512,82.45,-0.2337,0.0719,0.3056,1109.8432,0.182691,-383.209216,-383.200341,-383.199396,-383.242228,34.554,-1952.0637823261,-1965.158640138,-1977.012912657,-1809.793059319 -gdb_81800,CC1C2NC2(C)C11CO1,2.06386,1.77586,1.28494,2.2411,78.82,-0.247,0.0823,0.3292,1094.3716,0.169958,-403.093068,-403.084274,-403.08333,-403.126072,33.826,-1891.4508054891,-1903.7079387861,-1914.969842809,-1755.9126265431 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-gdb_81833,NC12CC1C(O)C2C#N,2.2135,1.65972,1.17063,4.0055,72.48,-0.2432,0.0236,0.2668,1074.3683,0.135847,-417.98025,-417.971427,-417.970483,-418.013736,32.806,-1672.3949436971,-1681.967593492,-1691.4505095,-1556.907559828 -gdb_81834,OC1C2CC2(O)C1C#C,2.24435,1.63426,1.17739,1.211,73.92,-0.2464,0.0337,0.2802,1072.2356,0.133516,-421.75277,-421.743828,-421.742884,-421.786222,33.958,-1690.5243062161,-1700.022909949,-1709.505825957,-1575.375777207 -gdb_81835,OC1C2CC2(O)C1C#N,2.21989,1.67335,1.17063,4.713,69.14,-0.2645,0.0172,0.2817,1052.4458,0.123453,-437.859588,-437.851198,-437.850254,-437.892483,31.702,-1608.949391234,-1617.9051996821,-1626.795119685,-1499.828713679 -gdb_81836,CC12CC1C(O)C2C=O,2.41722,1.5649,1.23841,3.4281,75.64,-0.2465,-0.0388,0.2077,1084.9031,0.158129,-423.009998,-423.001274,-423.00033,-423.043042,33.291,-1851.5945713541,-1863.0070775371,-1873.6759855551,-1722.8190569011 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-gdb_81841,CC1C2CC2(C)N1C=O,2.31081,1.58408,1.08092,4.2236,81.54,-0.2282,0.0328,0.2609,1171.9549,0.169808,-403.148107,-403.138906,-403.137962,-403.182051,34.297,-1925.98827334,-1937.9900104741,-1949.251914497,-1791.0399528541 -gdb_81842,CC1C2CC2(O)C1C=O,2.26946,1.59844,1.21009,3.3134,76,-0.2325,-0.0245,0.208,1095.1439,0.157345,-423.001461,-422.992432,-422.991488,-423.035149,33.91,-1846.2375270211,-1857.4586429591,-1868.127550977,-1717.866128364 -gdb_81843,CC1C2NC2(C)C1C=O,2.06728,1.58812,1.06954,4.0536,79.95,-0.223,-0.0192,0.2038,1194.0075,0.169449,-403.120411,-403.111129,-403.110185,-403.154623,34.539,-1908.608784076,-1920.5596929811,-1931.821597004,-1773.8286360021 -gdb_81844,CC1C2OC2(C)C1C=O,2.06901,1.62173,1.07523,3.2161,76.1,-0.2388,-0.0261,0.2126,1172.3539,0.156587,-423.006129,-422.996923,-422.995979,-423.040274,33.857,-1849.1667390331,-1860.276785878,-1870.945693896,-1721.082111989 -gdb_81845,CN1C2CC2(C)C1C=O,1.94521,1.71113,1.09241,2.8057,80.63,-0.2155,-0.0321,0.1833,1178.4937,0.168808,-403.107022,-403.0977,-403.096756,-403.141118,34.577,-1900.207066075,-1912.13287462,-1923.394778643,-1765.354126957 -gdb_81846,CN1C2CC2(O)C1C=O,2.00747,1.70005,1.09698,2.8156,73.63,-0.2186,-0.0356,0.1829,1130.4216,0.145236,-439.028534,-439.019608,-439.018664,-439.062225,33.277,-1714.621906834,-1725.018475946,-1735.094387959,-1592.629764671 -gdb_81847,OC1C2CC2(O)C1C=O,2.4404,1.593,1.25224,3.3332,68.68,-0.2444,-0.0415,0.2029,1030.877,0.134613,-458.932054,-458.923746,-458.922801,-458.964679,31.951,-1666.3507770091,-1676.2465939391,-1685.728882438,-1550.427274385 -gdb_81848,CC1=CC2(C)CC2C1O,2.70948,1.40868,1.06405,1.4932,84.72,-0.2232,0.017,0.2402,1209.6889,0.181785,-387.097351,-387.088134,-387.08719,-387.1306,35.764,-2042.7425978801,-2055.6234751231,-2067.478375151,-1900.9807846721 -gdb_81849,CC1=CC2(C)NC2C1O,2.77608,1.45083,1.08052,2.4586,81,-0.2283,0.0121,0.2404,1175.7698,0.170815,-403.140899,-403.132048,-403.131104,-403.173848,34.461,-1921.465188468,-1933.6865537521,-1944.948457775,-1785.8924965271 -gdb_81850,CC1=CC2(C)OC2C1O,2.82758,1.4568,1.08382,2.177,76.98,-0.2407,-0.0015,0.2392,1157.4103,0.157865,-423.024777,-423.015928,-423.014984,-423.057803,33.95,-1860.868526865,-1872.202594423,-1882.8715024411,-1732.08171725 -gdb_81851,CC1=CC2(O)CC2C1O,2.75186,1.43267,1.07395,1.5298,77.25,-0.2238,0.0145,0.2382,1153.8932,0.157924,-423.015779,-423.006804,-423.00586,-423.048824,34.699,-1855.2222008831,-1866.477202307,-1877.146110325,-1726.4473139391 -gdb_81852,CC1C2CC2(C)C=C1C,2.62759,1.40274,1.04973,0.267,92.21,-0.2143,0.0286,0.2429,1262.4367,0.2053,-351.171983,-351.162585,-351.161641,-351.205291,36.941,-2225.9080824171,-2240.4531135281,-2253.494005566,-2071.06835414 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-gdb_81861,CC12CC1C(O)C(=O)N2,2.8921,1.48743,1.13544,3.5932,72.04,-0.2417,0.0128,0.2545,1094.4459,0.148312,-439.118176,-439.109944,-439.109,-439.150672,32.142,-1770.8730686121,-1781.70512897,-1791.781040983,-1648.131053194 -gdb_81862,CC12CC1C(O)C(=O)O2,2.85963,1.54554,1.15918,3.3097,68.02,-0.2666,-0.0037,0.263,1064.797,0.135453,-458.993369,-458.985247,-458.984303,-459.025897,31.149,-1704.8264913441,-1714.8390249481,-1724.3219409561,-1588.842120347 -gdb_81863,CC1C2CC2(C)CC1=O,2.7639,1.4083,1.08346,2.7796,82.29,-0.2376,-0.0149,0.2227,1191.4347,0.181952,-387.125441,-387.116528,-387.115584,-387.158652,34.609,-2060.3693256901,-2073.4409656691,-2085.295865697,-1918.5836671401 -gdb_81864,CC1C2CC2(C)NC1=O,2.75849,1.4726,1.1104,3.6506,79.3,-0.234,0.0278,0.2618,1153.725,0.171406,-403.194868,-403.186171,-403.185227,-403.227761,33.885,-1955.3312216891,-1967.6492233591,-1978.911127382,-1819.7233892441 -gdb_81865,CC1C2CC2(C)OC1=N,2.7385,1.51748,1.13166,2.9647,80.13,-0.2447,0.027,0.2717,1142.9127,0.170913,-403.169315,-403.160667,-403.159722,-403.202234,33.653,-1939.296484212,-1951.6452338231,-1962.906510337,-1803.704967001 -gdb_81866,CC1C2CC2(C)OC1=O,2.75135,1.52491,1.13549,4.1389,75.15,-0.2645,0.0111,0.2755,1122.6266,0.158742,-423.071895,-423.063395,-423.062451,-423.1047,32.697,-1890.4354959271,-1901.9885641261,-1912.6574721441,-1761.5100068231 -gdb_81867,CC1C2CC2(O)CC1=O,2.80616,1.4174,1.08667,2.3961,74.77,-0.2402,-0.0205,0.2197,1139.0913,0.158259,-423.047062,-423.03846,-423.037515,-423.079978,33.47,-1874.8525649301,-1886.3416272111,-1897.00990772,-1745.996729325 -gdb_81868,CC1C2NC2(C)CC1=O,2.82361,1.43414,1.08969,4.0273,79.1,-0.2366,-0.0107,0.2259,1166.3475,0.170704,-403.170097,-403.161366,-403.160422,-403.203161,33.752,-1939.78719625,-1952.083862614,-1963.345766637,-1804.2866678441 -gdb_81869,CC1C2OC2(C)CC1=O,2.86649,1.44989,1.09334,3.1448,75.21,-0.2444,-0.0182,0.2262,1146.4401,0.157727,-423.055712,-423.046982,-423.046037,-423.088926,33.153,-1880.2805177801,-1891.689258909,-1902.357539418,-1751.611679857 -gdb_81870,CC1N2CC2(C)CC1=O,2.75993,1.47822,1.11579,1.8937,78.81,-0.2252,-0.023,0.2022,1148.4861,0.169987,-403.163477,-403.154672,-403.153727,-403.196601,33.889,-1935.63308667,-1947.8833173681,-1959.144593882,-1800.170208804 -gdb_81871,CN1C2CC2(C)CC1=O,2.87432,1.4184,1.09623,3.6048,80.2,-0.2257,0.0317,0.2574,1167.1737,0.171217,-403.189878,-403.181066,-403.180122,-403.223068,33.512,-1952.1999517791,-1964.445789914,-1975.707693937,-1816.778489507 -gdb_81872,CN1C2CC2(C)NC1=O,2.92197,1.4753,1.13301,3.822,76.45,-0.2214,0.0579,0.2793,1125.3394,0.159811,-419.247195,-419.238431,-419.237487,-419.280279,33.222,-1839.562713788,-1850.949492102,-1861.61840012,-1710.4521095291 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-gdb_81937,CC1=C(C)C(O)C2NC12,2.12441,1.83265,1.1181,2.4796,81.42,-0.2228,0.0158,0.2386,1137.9804,0.171099,-403.140502,-403.131574,-403.13063,-403.173735,34.229,-1921.2160673951,-1933.3891144861,-1944.651018509,-1785.8215880101 -gdb_81938,CC1=C(C)C(O)C2OC12,2.14991,1.83626,1.1212,2.2374,77.25,-0.2333,0.0018,0.235,1119.4728,0.158116,-423.022074,-423.013148,-423.012204,-423.055403,33.673,-1859.172370038,-1870.4581194031,-1881.127027421,-1730.5756956501 -gdb_81939,CC1C2CC2C(C)=C1C,2.05309,1.77712,1.077,0.1638,92.55,-0.2079,0.0333,0.2413,1223.6515,0.205354,-351.173232,-351.163731,-351.162787,-351.206844,36.807,-2226.691841158,-2241.1722388421,-2254.21313088,-2072.042875617 -gdb_81940,CC1C2NC2C(C)=C1C,2.08734,1.7921,1.08876,1.3432,89.12,-0.2143,0.027,0.2412,1198.1206,0.194061,-367.212846,-367.203494,-367.20255,-367.246372,35.939,-2102.94581134,-2116.630527612,-2129.078423645,-1954.620253992 -gdb_81941,CC1C2OC2C(C)=C1C,2.11618,1.79717,1.09534,1.8888,84.83,-0.2234,0.0141,0.2375,1176.8864,0.181262,-387.096828,-387.087535,-387.086591,-387.130388,35.233,-2042.4144106731,-2055.247597232,-2067.10249726,-1900.847752764 -gdb_81942,CC1C2CC2C(C)C1=O,2.24461,1.75623,1.15752,2.6526,81.43,-0.237,-0.0152,0.2217,1134.1211,0.182468,-387.122619,-387.113767,-387.112823,-387.155896,34.167,-2058.5984952921,-2071.7084133201,-2083.563313348,-1916.8542523361 -gdb_81943,CC1C2CC2C(O)C1=O,2.33003,1.77829,1.18467,2.7146,74.16,-0.2502,-0.0297,0.2205,1074.6696,0.15919,-423.046526,-423.038092,-423.037148,-423.079394,32.565,-1874.516220106,-1886.1107038991,-1896.779611917,-1745.6302640691 -gdb_81944,CC1C2CC2N(C)C1=O,2.23608,1.86009,1.15764,3.4362,79.53,-0.2276,0.0298,0.2574,1108.964,0.171755,-403.187125,-403.178397,-403.177453,-403.220326,33.043,-1950.472419502,-1962.7709683931,-1974.032872416,-1815.0578598291 -gdb_81945,CC1C2CN2C(C)C1=O,2.30369,1.78608,1.18207,1.6359,77.99,-0.2253,-0.0238,0.2015,1100.3743,0.170636,-403.158228,-403.149485,-403.148541,-403.191431,33.332,-1932.339291929,-1944.6284281851,-1955.890332208,-1796.9259872741 -gdb_81946,CC1C2NC2C(C)C1=O,2.273,1.79367,1.18074,3.8278,78.32,-0.2364,-0.0114,0.225,1103.5934,0.17128,-403.165938,-403.157284,-403.156339,-403.199052,33.236,-1937.177386319,-1949.5223708761,-1960.78364739,-1801.708233363 -gdb_81947,CC1C2NC2C(O)C1=O,2.38036,1.77642,1.192,4.3231,70.83,-0.2346,-0.0208,0.2139,1054.4836,0.147646,-439.086186,-439.077656,-439.076712,-439.119594,32.073,-1750.799055702,-1761.444118378,-1771.520030391,-1628.629328492 -gdb_81948,CC1C2OC2C(C)C1=O,2.28329,1.81874,1.19543,2.8346,74.46,-0.245,-0.0197,0.2253,1080.1276,0.158458,-423.049241,-423.040638,-423.039694,-423.082455,32.474,-1876.2199070411,-1887.708341813,-1898.377249831,-1747.551069118 -gdb_81949,CC1C2OC2C(O)C1=O,2.43221,1.80107,1.2055,3.3704,67.2,-0.2607,-0.0335,0.2272,1029.9627,0.134927,-458.969855,-458.96162,-458.960676,-459.002612,31.023,-1690.0712447181,-1700.012869805,-1709.495785813,-1574.2305732821 -gdb_81950,CC1N2CC2C(O)C1=O,2.3914,1.81115,1.21008,1.1098,70.81,-0.2385,-0.039,0.1994,1041.1725,0.147338,-439.079894,-439.07158,-439.070636,-439.112683,31.745,-1746.8507690741,-1757.631373694,-1767.707285707,-1624.292613793 -gdb_81951,CN1C2CC2C(O)C1=O,2.28576,1.90937,1.18791,3.4078,72.23,-0.2368,0.0153,0.2521,1048.8801,0.148582,-439.110519,-439.102204,-439.10126,-439.143406,31.398,-1766.0682321991,-1776.84820931,-1786.924121323,-1643.5715728001 -gdb_81952,CN1C2CC2N(C)C1=O,2.32686,1.90627,1.15628,3.5485,77.05,-0.216,0.0635,0.2794,1086.4865,0.160003,-419.238733,-419.229873,-419.228929,-419.272377,32.365,-1834.25273263,-1845.57927008,-1856.248178098,-1705.493533411 -gdb_81953,OC1C2CC2C(O)C1=O,2.39947,1.80523,1.21205,1.6525,66.99,-0.2631,-0.0446,0.2185,1016.3462,0.135727,-458.969224,-458.961102,-458.960158,-459.001801,31.193,-1689.6752865391,-1699.687820143,-1709.170736151,-1573.7216634831 -gdb_81954,OC1C2NC2C(O)C1=O,2.50446,1.78579,1.2232,2.8067,63.65,-0.2574,-0.0392,0.2182,994.5062,0.124129,-475.008953,-475.000852,-474.999908,-475.041414,30.615,-1566.0014202561,-1575.137951296,-1584.027871299,-1456.352380123 -gdb_81955,OC1C2OC2C(O)C1=O,2.53709,1.7999,1.22885,2.6196,59.96,-0.2753,-0.0485,0.2268,975.9893,0.111262,-494.889881,-494.881881,-494.880937,-494.922342,29.817,-1503.5536071031,-1511.864963808,-1520.161887806,-1400.6421311031 -gdb_81956,CC1C(O)C(O)C2CN12,2.5033,1.66552,1.26884,2.6569,74.01,-0.2243,0.046,0.2703,1056.9853,0.171867,-440.261369,-440.252921,-440.251977,-440.293827,33.55,-1860.3853449351,-1872.858968837,-1884.12087286,-1724.248522403 -gdb_81957,CC1C(O)C2CC2C1O,2.36257,1.67368,1.38994,2.3738,76.82,-0.2515,0.0557,0.3072,1048.6308,0.183615,-424.218907,-424.210398,-424.209453,-424.251319,34.459,-1982.3442291211,-1995.668755227,-2007.523027746,-1839.8011672081 -gdb_81958,CC1C(O)C2CN2C1C,2.20251,1.74609,1.34109,2.195,80.46,-0.2202,0.0591,0.2793,1081.3195,0.194915,-404.326579,-404.317702,-404.316758,-404.359419,35.39,-2037.638439674,-2051.620595212,-2064.068491245,-1888.62638748 -gdb_81959,CC1C(O)C2NC2C1O,2.12401,1.87894,1.32101,3.4644,73.07,-0.2469,0.0531,0.3,1040.3448,0.172525,-440.266141,-440.257736,-440.256792,-440.298953,33.361,-1863.379817883,-1875.880424672,-1887.142328695,-1727.465133537 -gdb_81960,CC1C(O)C2OC2C1O,2.09538,1.93647,1.31862,2.2764,69.4,-0.2596,0.0536,0.3132,1022.9437,0.159491,-460.146642,-460.138187,-460.137243,-460.179662,32.911,-1800.6640583871,-1812.2447369821,-1822.9136450001,-1671.6174600461 -gdb_81961,CC1C2CC2C(C)C1C,2.24154,1.57756,1.1654,0.3147,91.09,-0.2588,0.0756,0.3345,1214.3498,0.230039,-352.364242,-352.354832,-352.353888,-352.397564,37.727,-2346.209715334,-2362.5243218251,-2376.751205873,-2178.007810411 -gdb_81962,CC1C2CC2C(C)C1O,2.38967,1.5931,1.21923,1.4523,84.56,-0.2563,0.0656,0.3219,1149.7588,0.206555,-388.297187,-388.288057,-388.287113,-388.330191,36.367,-2167.7988664901,-2182.5114425041,-2195.552334542,-2012.5123518051 -gdb_81963,CC1C2CC2C(O)C1C,2.26974,1.61729,1.18339,1.4564,84.05,-0.2515,0.0643,0.3157,1158.0639,0.206479,-388.289593,-388.280335,-388.27939,-388.323014,36.504,-2163.0335631441,-2177.6658180061,-2190.706082535,-2008.0087197121 -gdb_81964,CC1C2CC2C(O)C1O,2.41098,1.62673,1.23978,2.6435,76.96,-0.2465,0.0519,0.2983,1094.0246,0.183228,-424.224605,-424.215724,-424.21478,-424.257472,35.048,-1985.9197754031,-1999.0108681611,-2010.8657681891,-1843.6622300851 -gdb_81965,CC1C2CN2C(C)C1O,2.455,1.62619,1.24269,1.5755,80.99,-0.2186,0.0622,0.2808,1115.6711,0.194816,-404.33555,-404.326549,-404.325605,-404.368445,35.513,-2043.2678229131,-2057.1721673351,-2069.620063368,-1894.290283714 -gdb_81966,CC1C2NC2C(C)C1O,2.51693,1.58017,1.24909,3.117,81.15,-0.2439,0.0687,0.3126,1118.5769,0.195749,-404.346531,-404.337777,-404.336832,-404.379306,34.815,-2050.1584992421,-2064.2178383871,-2076.665106911,-1901.105658963 -gdb_81967,CC1C2NC2C(O)C1C,2.36501,1.62755,1.21201,2.2637,80.29,-0.2345,0.0687,0.3032,1122.8575,0.195721,-404.337296,-404.328431,-404.327487,-404.370342,35.233,-2044.363453627,-2058.3531392731,-2070.801035306,-1895.480668287 -gdb_81968,CC1C2NC2C(O)C1O,2.55855,1.61673,1.27757,3.3605,73.53,-0.2401,0.0645,0.3047,1058.3512,0.17298,-440.274133,-440.265988,-440.265044,-440.306306,32.803,-1868.3948698111,-1881.05862894,-1892.320532963,-1732.079207214 -gdb_81969,CC1C2OC2C(C)C1C,2.41242,1.57629,1.20441,1.8023,84.1,-0.25,0.0804,0.3304,1159.7645,0.205868,-388.295458,-388.2863,-388.285356,-388.328627,36.067,-2166.713903429,-2181.408909191,-2194.449801229,-2011.530927729 -gdb_81970,CC1C2OC2C(C)C1O,2.5611,1.58976,1.2548,2.5277,77.28,-0.2561,0.0801,0.3362,1099.4187,0.182807,-424.229531,-424.2208,-424.219856,-424.262361,34.242,-1989.0108847371,-2002.196103845,-2014.051003873,-1846.730121586 -gdb_81971,CC1C2OC2C(O)C1C,2.07961,1.86271,1.30172,2.3653,76.49,-0.2515,0.0692,0.3207,1073.2484,0.182919,-424.219824,-424.21109,-424.210146,-424.252946,34.291,-1982.9196548741,-1996.102991455,-2007.957891483,-1840.822124351 -gdb_81972,CC1C2OC2C(O)C1O,2.60068,1.62631,1.28272,2.8075,69.71,-0.2516,0.0728,0.3245,1040.0326,0.159974,-460.155846,-460.147705,-460.146761,-460.188085,32.297,-1806.4396512231,-1818.2173676441,-1828.886275662,-1676.9029683531 -gdb_81973,OC1C2CC2C(O)C1O,2.40977,1.75479,1.41598,1.4217,69.3,-0.2576,0.0592,0.3168,986.2391,0.161254,-460.151621,-460.143817,-460.142873,-460.183569,31.979,-1803.7884256981,-1815.777612652,-1826.44652067,-1674.069137709 -gdb_81974,OC1C2NC2C(O)C1O,2.60178,1.64843,1.30513,2.5173,66.06,-0.25,0.0594,0.3094,1000.4751,0.149943,-476.200011,-476.192362,-476.191418,-476.231674,31.08,-1685.5494148641,-1696.74668546,-1706.822597473,-1562.028660777 -gdb_81975,OC1C2OC2C(O)C1O,2.6422,1.65678,1.30949,1.4817,62.3,-0.2614,0.0583,0.3197,983.244,0.1369,-496.080277,-496.072614,-496.07167,-496.112012,30.639,-1622.6861907531,-1632.986123479,-1642.469039487,-1505.948181447 -gdb_81976,CC1(C#C)C(O)C2CN12,2.48355,1.45647,1.32693,1.8722,77.88,-0.2362,0.0399,0.2761,1064.6389,0.145399,-401.860339,-401.851374,-401.85043,-401.893401,34.493,-1745.7538833421,-1756.1266071121,-1766.202519125,-1623.62306169 -gdb_81977,CC1(C#C)C2CC2C1O,2.46024,1.42252,1.2946,0.6026,81.28,-0.2417,0.0527,0.2944,1096.2382,0.15716,-385.824914,-385.815802,-385.814858,-385.858104,35.353,-1872.128548361,-1883.2982085611,-1893.967116579,-1743.7006738941 -gdb_81978,CC1(C#C)C2NC2C1O,2.54264,1.42282,1.31566,2.5583,77.71,-0.2396,0.048,0.2876,1067.9167,0.146242,-401.867481,-401.858742,-401.857798,-401.900364,34.042,-1750.23555262,-1760.7500934241,-1770.826005437,-1627.9924068571 -gdb_81979,CC1(C#C)C2OC2C1O,2.55341,1.42864,1.32098,1.3609,73.8,-0.246,0.04,0.2859,1049.8134,0.13328,-421.749398,-421.740682,-421.739738,-421.782357,33.424,-1688.4083458681,-1698.0487666351,-1707.531682643,-1572.950454922 -gdb_81980,CC1(C#N)C(N)C2CN12,2.40868,1.46347,1.32202,4.8858,76.18,-0.2439,0.0227,0.2667,1065.2286,0.147877,-398.087131,-398.078414,-398.07747,-398.120035,33.303,-1727.192794631,-1737.720513124,-1747.796425137,-1604.602636391 -gdb_81981,CC1(C#N)C(O)C2CN12,2.48247,1.46967,1.3373,4.0758,72.48,-0.2574,0.0206,0.278,1038.2045,0.135145,-417.967729,-417.959113,-417.958169,-418.000646,32.389,-1664.5379035081,-1674.240447666,-1683.723363674,-1548.693467018 -gdb_81982,CC1(C#N)C2CC2C1O,2.45968,1.43501,1.30507,2.9718,75.89,-0.2703,0.0345,0.3049,1069.1991,0.147091,-401.933723,-401.925003,-401.924058,-401.966708,33.139,-1791.803003798,-1802.3294672731,-1812.404751777,-1669.623863953 -gdb_81983,CC1(C#N)C2NC2C1N,2.46652,1.4425,1.31553,4.6931,76.15,-0.2405,0.0368,0.2773,1064.6569,0.148402,-398.09316,-398.08449,-398.083546,-398.126024,33.177,-1730.976046392,-1741.5332578081,-1751.609169821,-1608.360787792 -gdb_81984,CC1(C#N)C2NC2C1O,2.5418,1.43551,1.32575,4.4821,72.32,-0.2626,0.0294,0.2921,1041.0947,0.136059,-417.975606,-417.967234,-417.96629,-418.00832,31.88,-1669.480791901,-1679.3364482551,-1688.819364263,-1553.5089710841 -gdb_81985,CC1(C#N)C2OC2C1N,2.48868,1.44713,1.32145,3.5729,72.32,-0.2497,0.0273,0.277,1045.6985,0.135507,-417.975432,-417.966816,-417.965871,-418.008339,32.479,-1669.3716053351,-1679.074149493,-1688.556437992,-1553.520893755 -gdb_81986,CC1(C#N)C2OC2C1O,2.55099,1.44087,1.33041,2.9871,68.51,-0.2739,0.0201,0.294,1023.5766,0.123038,-437.856415,-437.848053,-437.847109,-437.889219,31.303,-1606.9583051771,-1615.931683877,-1624.82160388,-1497.780524303 -gdb_81987,CC1C2CC2C1(C)C#C,2.35656,1.41487,1.27413,0.6364,88.25,-0.2457,0.0566,0.3024,1148.5125,0.180732,-349.896847,-349.887538,-349.886593,-349.930064,36.614,-2053.600386107,-2066.4241600311,-2078.27843255,-1912.0745162831 -gdb_81988,CC1C2CC2C1(C)C#N,2.35463,1.42794,1.28495,4.0735,82.66,-0.274,0.0385,0.3125,1121.0316,0.170627,-366.006041,-365.997103,-365.996159,-366.039085,34.429,-1973.516432509,-1985.6838320191,-1996.945736042,-1838.2593775951 -gdb_81989,CC1C2CC2C1(N)C#N,2.41625,1.44553,1.28384,3.055,79.66,-0.2633,0.0297,0.293,1096.3055,0.159618,-382.05232,-382.04345,-382.042506,-382.085374,33.997,-1853.9527501761,-1865.2736400451,-1875.942548063,-1725.0793443191 -gdb_81990,CC1C2CC2C1(O)C#C,2.46601,1.44192,1.28135,1.1398,81.48,-0.2485,0.0335,0.282,1102.1341,0.156967,-385.825235,-385.816105,-385.815161,-385.858449,35.39,-1872.3299787501,-1883.4883437881,-1894.157251806,-1743.9171644991 -gdb_81991,CC1C2CC2C1(O)C#N,2.46044,1.45436,1.29109,3.3917,76,-0.2758,0.014,0.2898,1075.7121,0.146777,-401.931998,-401.923276,-401.922331,-401.964968,33.23,-1790.7205507731,-1801.2457592301,-1811.321043734,-1668.5319982931 -gdb_81992,CC1C2CN2C1(C)C#C,2.37512,1.45172,1.30345,1.9317,84.73,-0.2338,0.0427,0.2765,1117.2325,0.16885,-365.933282,-365.924051,-365.923107,-365.966491,35.834,-1927.859505178,-1939.8430445511,-1951.104948574,-1792.7059892491 -gdb_81993,CC1C2CN2C1(C)C#N,2.37346,1.46507,1.31419,4.9891,79.13,-0.2537,0.0232,0.277,1090.4343,0.15858,-382.041055,-382.032159,-382.031215,-382.074134,33.75,-1846.883861291,-1858.188435926,-1868.857343944,-1718.0261431591 -gdb_81994,CC1C2NC2C1(C)C#C,2.4154,1.41844,1.28827,1.4009,84.97,-0.2328,0.0537,0.2865,1122.6103,0.169308,-365.93759,-365.928419,-365.927475,-365.970732,35.805,-1930.56281395,-1942.5840038631,-1953.845907886,-1795.367254918 -gdb_81995,CC1C2NC2C1(C)C#N,2.41324,1.43174,1.29906,3.7213,79.44,-0.2496,0.0349,0.2844,1095.1634,0.159097,-382.046514,-382.037696,-382.036752,-382.079511,33.668,-1850.309432922,-1861.662953259,-1872.331861277,-1721.4002590521 -gdb_81996,CC1C2NC2C1(N)C#N,2.47331,1.45381,1.30135,4.2053,76.12,-0.2455,0.0234,0.2689,1068.8233,0.148212,-398.091308,-398.082659,-398.081715,-398.124165,33.128,-1729.8138997241,-1740.384288829,-1750.460200842,-1607.194248561 -gdb_81997,CC1C2NC2C1(O)C#C,2.52992,1.43938,1.29607,2.1048,78.16,-0.2321,0.0297,0.2618,1078.2449,0.145331,-401.861049,-401.851987,-401.851043,-401.894263,34.686,-1746.199414732,-1756.5112701291,-1766.587182142,-1624.1639744481 -gdb_81998,CC1C2NC2C1(O)C#N,2.51399,1.46878,1.3074,5.1667,72.32,-0.2633,0.0157,0.279,1047.7651,0.135637,-417.972489,-417.964103,-417.963159,-418.005212,31.994,-1667.524846348,-1677.3717175761,-1686.854633584,-1551.558673112 -gdb_81999,CC1C2OC2C1(C)C#C,2.44278,1.42209,1.29541,1.2382,80.98,-0.2504,0.0454,0.2958,1102.6881,0.156442,-385.821856,-385.812745,-385.811801,-385.855049,35.072,-1870.2096258391,-1881.379913548,-1892.048821566,-1741.783633899 -gdb_82000,CC1C2OC2C1(C)C#N,2.44056,1.435,1.30566,2.727,75.54,-0.2753,0.0256,0.3009,1075.655,0.146227,-401.929728,-401.920978,-401.920033,-401.962751,32.941,-1789.2961053431,-1799.803743548,-1809.879028052,-1667.1408108401 -gdb_82001,CC1C2OC2C1(N)C#N,2.50791,1.44816,1.30575,1.5688,72.5,-0.2668,0.0168,0.2836,1052.502,0.134965,-417.971055,-417.962272,-417.961328,-418.004228,32.663,-1666.624998442,-1676.222748597,-1685.705664605,-1550.941204256 -gdb_82002,CC1C2OC2C1(O)C#C,2.56379,1.44335,1.3037,2.765,74.22,-0.2481,0.0212,0.2693,1058.0291,0.132517,-421.745097,-421.736112,-421.735167,-421.77833,33.924,-1685.7094296591,-1695.181050505,-1704.663339004,-1570.423476179 -gdb_82003,CC1C2OC2C1(O)C#N,2.55708,1.45619,1.31433,2.3848,68.85,-0.2746,0.0008,0.2753,1031.6744,0.122237,-437.85037,-437.841791,-437.840847,-437.883336,31.821,-1603.1650132721,-1612.002222519,-1620.892142522,-1494.088888856 -gdb_82004,CC1N2CC2C1(C)C#N,2.46178,1.41556,1.29735,4.2783,79.09,-0.2499,0.0298,0.2798,1097.2108,0.158904,-382.042298,-382.033475,-382.032531,-382.075269,33.601,-1847.6638549781,-1859.0142377701,-1869.683145788,-1718.738365874 -gdb_82005,CC1N2CC2C1(N)C#N,2.53071,1.43072,1.29665,3.3765,76.19,-0.2469,0.0189,0.2658,1072.5238,0.147801,-398.088371,-398.079583,-398.078639,-398.121408,33.2,-1727.970905791,-1738.4540711451,-1748.529983158,-1605.464206248 -gdb_82006,CC1N2CC2C1(O)C#C,2.58008,1.42802,1.2952,1.7236,77.97,-0.2346,0.0235,0.258,1078.0719,0.145276,-401.862408,-401.853398,-401.852453,-401.895555,34.521,-1747.0521994631,-1757.3966853281,-1767.471969832,-1624.974716076 -gdb_82007,CC1N2CC2C1(O)C#N,2.5762,1.43928,1.30366,3.2135,72.61,-0.2541,0.0028,0.2569,1052.2589,0.134941,-417.967673,-417.959036,-417.958091,-418.000615,32.446,-1664.502763004,-1674.1921294731,-1683.674417972,-1548.674014239 -gdb_82008,CN1C2CC2C1(C)C#N,2.44813,1.47005,1.32382,4.5424,79.66,-0.2278,0.0284,0.2562,1081.8052,0.158251,-382.035652,-382.026756,-382.025812,-382.068691,33.844,-1843.4934301641,-1854.798004799,-1865.466912817,-1714.610611672 -gdb_82009,NC1(C#N)C2CC2C1O,2.5308,1.46133,1.32186,4.7996,72.22,-0.2521,0.0252,0.2773,1038.12,0.135805,-417.97679,-417.968008,-417.967064,-418.009974,32.891,-1670.223762557,-1679.822140221,-1689.305056229,-1554.54687097 -gdb_82010,NC1(C#N)C2NC2C1O,2.59406,1.4471,1.34005,4.8726,68.75,-0.2449,0.0189,0.2637,1014.7184,0.125135,-434.019774,-434.011539,-434.010594,-434.052331,31.476,-1548.592438069,-1557.644882903,-1566.534175397,-1438.899472306 -gdb_82011,NC1(C#N)C2OC2C1O,2.6053,1.45329,1.34509,3.4797,65.01,-0.2531,0.0084,0.2615,997.21,0.111994,-453.89955,-453.891282,-453.890338,-453.932252,30.975,-1485.421734548,-1493.564918841,-1501.861842839,-1382.557321723 -gdb_82012,NC1C2CC2C1(N)C#N,2.45379,1.44904,1.29166,2.8744,76.76,-0.2416,0.0264,0.268,1069.7454,0.148963,-398.100183,-398.091459,-398.090515,-398.133107,33.518,-1735.3830420991,-1745.906368029,-1755.982280042,-1612.805434039 -gdb_82013,NC1C2CC2C1(O)C#N,2.50476,1.46216,1.29135,3.2755,73.17,-0.2459,0.0112,0.257,1050.2972,0.136111,-417.979713,-417.97113,-417.970185,-418.012534,32.769,-1672.057971364,-1681.7812233191,-1691.263511818,-1556.1532940101 -gdb_82014,NC1C2NC2C1(N)C#N,2.54636,1.44605,1.31497,4.1065,73.16,-0.2349,0.021,0.2559,1040.771,0.13762,-414.139582,-414.131114,-414.13017,-414.172249,32.594,-1611.502097846,-1621.2968858271,-1630.779801835,-1495.14059394 -gdb_82015,NC1C2NC2C1(O)C#N,2.59345,1.4456,1.31969,2.2831,69.95,-0.2382,0.0075,0.2458,1024.2135,0.124457,-434.01541,-434.006925,-434.005981,-434.048197,32.047,-1545.853988793,-1554.7495563771,-1563.63947638,-1436.3053501 -gdb_82016,NC1C2OC2C1(N)C#N,2.56541,1.45085,1.32014,2.6249,69.39,-0.2424,0.012,0.2544,1022.6772,0.124612,-434.020896,-434.012439,-434.011495,-434.05367,31.975,-1549.296503167,-1558.209641003,-1567.099561006,-1439.739706857 -gdb_82017,NC1C2OC2C1(O)C#N,2.6173,1.45189,1.32544,1.7319,66.14,-0.246,-0.0022,0.2438,1005.3849,0.111523,-453.897295,-453.888849,-453.887905,-453.930132,31.378,-1484.006701753,-1492.038189444,-1500.335113442,-1381.227002643 -gdb_82018,OC1C2CC2C1(O)C#C,2.57563,1.46041,1.30235,1.6537,74.29,-0.2524,0.0206,0.2731,1047.485,0.133971,-421.75427,-421.745614,-421.74467,-421.787153,33.595,-1691.4655697161,-1701.1436410231,-1710.626557031,-1575.9599880861 -gdb_82019,OC1C2CC2C1(O)C#N,2.56118,1.48554,1.30864,4.1533,68.77,-0.2843,0.0149,0.2992,1020.7678,0.123899,-437.859811,-437.851668,-437.850724,-437.892293,31.273,-1609.0893257411,-1618.2001289121,-1627.090048915,-1499.7094869691 -gdb_82020,OC1C2NC2C1(O)C#C,2.61517,1.45016,1.32245,3.7487,70.6,-0.2362,0.0285,0.2646,1025.8444,0.12255,-437.79181,-437.783296,-437.782352,-437.824994,32.666,-1566.418086232,-1575.2960835641,-1584.186003567,-1457.478758778 -gdb_82021,OC1C2NC2C1(O)C#N,2.61694,1.4619,1.33277,5.9102,65.34,-0.2609,0.0079,0.2688,999.4693,0.112205,-453.897545,-453.889417,-453.888473,-453.930307,30.631,-1484.163579003,-1492.394614556,-1500.691538554,-1381.336816718 -gdb_82022,OC1C2OC2C1(O)C#C,2.71745,1.47215,1.32561,2.2154,66.38,-0.2536,0.0229,0.2765,999.1976,0.110119,-457.673381,-457.665223,-457.664279,-457.705803,31.476,-1504.3737613661,-1512.5865991581,-1520.8835231561,-1401.693836187 -gdb_82023,OC1C2OC2C1(O)C#N,2.65259,1.4825,1.33219,2.7539,61.71,-0.2711,-0.0002,0.2709,979.1231,0.098892,-473.776723,-473.768527,-473.767583,-473.809394,30.25,-1420.6176251001,-1427.917437297,-1435.62136529,-1324.471323629 -gdb_82024,CC1(C=O)C(O)C2CN12,2.37701,1.49802,1.35518,1.6635,71.59,-0.2443,-0.0285,0.2158,1046.4037,0.145421,-439.04149,-439.032463,-439.031519,-439.075325,33.291,-1722.7519134381,-1733.085104141,-1743.161016154,-1600.850132571 -gdb_82025,CC1(C=O)C2CC2C1O,2.26819,1.45858,1.38689,1.5568,75.44,-0.2474,-0.0244,0.2229,1070.937,0.157263,-423.003373,-422.994238,-422.993294,-423.037248,34.053,-1847.4373242291,-1858.591924213,-1869.260832231,-1719.183269755 -gdb_82026,CC1(C=O)C2NC2C1O,2.39149,1.50075,1.33663,1.9149,72.08,-0.247,-0.0237,0.2233,1046.379,0.146225,-439.046797,-439.038026,-439.037082,-439.080246,32.8,-1726.0821037011,-1736.575936708,-1746.651848721,-1603.93810436 -gdb_82027,CC1(C=O)C2OC2C1O,2.38857,1.50868,1.35375,1.0387,68.18,-0.2544,-0.0312,0.2232,1026.7183,0.133133,-458.927656,-458.918861,-458.917917,-458.961284,32.277,-1663.5909924271,-1673.1812124741,-1682.664128482,-1548.29688133 -gdb_82028,CC1C2CC2C1(C)C=O,2.18026,1.4518,1.36177,2.3243,82.41,-0.2484,-0.0207,0.2277,1122.6722,0.180817,-387.076433,-387.067169,-387.066224,-387.110114,35.257,-2029.6163646181,-2042.4677489381,-2054.322021457,-1888.1256352981 -gdb_82029,CC1C2CC2C1(O)C=O,2.6032,1.41138,1.22925,2.4382,76.24,-0.2617,-0.0353,0.2264,1103.5103,0.157787,-423.011223,-423.002472,-423.001528,-423.044435,33.446,-1852.363269879,-1863.7588333191,-1874.427741337,-1723.6931769381 -gdb_82030,CC1C2CN2C1(C)C=O,2.24007,1.49588,1.35194,2.7652,78.55,-0.242,-0.0238,0.2182,1095.9497,0.169013,-403.115192,-403.105996,-403.105052,-403.148915,34.518,-1905.333814605,-1917.3386892841,-1928.600593307,-1770.24681463 -gdb_82031,CC1C2NC2C1(C)C=O,2.22487,1.45786,1.37492,2.0377,79.13,-0.2382,-0.0246,0.2136,1097.2649,0.169425,-403.116385,-403.107281,-403.106337,-403.149958,34.436,-1906.082432842,-1918.1450383491,-1929.406942372,-1770.9013065171 -gdb_82032,CC1C2NC2C1(O)C=O,2.68275,1.40588,1.23739,3.4111,73.1,-0.2388,-0.038,0.2008,1080.977,0.14628,-439.046151,-439.037567,-439.036623,-439.079162,32.66,-1725.6767328871,-1736.2879100771,-1746.36382209,-1603.257884604 -gdb_82033,CC1C2OC2C1(C)C=O,2.23947,1.46298,1.3867,0.8789,75.12,-0.2551,-0.0324,0.2227,1076.9369,0.156587,-422.999958,-422.990917,-422.989972,-423.033566,33.725,-1845.2943809941,-1856.5079668241,-1867.176247333,-1716.872781617 -gdb_82034,CC1C2OC2C1(O)C=O,2.7219,1.40786,1.24149,2.866,69.32,-0.257,-0.0454,0.2116,1061.4863,0.133457,-458.929433,-458.920947,-458.920003,-458.962412,31.906,-1664.7060759201,-1674.490196248,-1683.973112256,-1549.0047114821 -gdb_82035,CC1N2CC2C1(C)C=O,2.27698,1.43987,1.3697,3.3092,78.65,-0.2368,-0.0286,0.2082,1099.784,0.169174,-403.112918,-403.10377,-403.102826,-403.146615,34.398,-1903.906859139,-1915.9418542501,-1927.203758273,-1768.80354393 -gdb_82036,CC1N2CC2C1(O)C=O,2.73461,1.39545,1.23551,0.7646,72.82,-0.2489,-0.0437,0.2052,1081.2595,0.146124,-439.048255,-439.039651,-439.038707,-439.081332,32.566,-1726.997011823,-1737.595638833,-1747.671550846,-1604.619579134 -gdb_82037,CN1C2CC2C1(C)C=O,2.34658,1.50786,1.31449,2.9356,79.54,-0.2155,-0.0155,0.1999,1095.5147,0.168679,-403.109632,-403.100423,-403.099479,-403.143288,34.631,-1901.844864565,-1913.841581627,-1925.10348565,-1766.715821487 -gdb_82038,OC1C2CC2C1(O)C=O,2.73645,1.43111,1.25874,2.2653,69.04,-0.265,-0.0446,0.2203,1044.9179,0.13487,-458.940021,-458.931879,-458.930935,-458.972605,31.496,-1671.3501412121,-1681.350124636,-1690.833040644,-1555.400910719 -gdb_82039,OC1C2NC2C1(O)C=O,2.80677,1.40973,1.26279,3.8898,66.44,-0.2455,-0.0406,0.2049,1029.1826,0.123088,-474.974415,-474.966254,-474.96531,-475.007037,31.122,-1544.3285144141,-1553.4273949141,-1562.317314917,-1434.78050323 -gdb_82040,OC1C2OC2C1(O)C=O,2.81527,1.42541,1.26716,2.7247,62.64,-0.2571,-0.0496,0.2075,1008.9223,0.109925,-494.85584,-494.847606,-494.846662,-494.88873,30.581,-1482.1925732341,-1490.357092833,-1498.654016831,-1379.5502985951 -gdb_82041,CC1C2CC2C11CCC1,2.58445,1.45815,1.23144,0.2307,88.97,-0.2442,0.0891,0.3332,1161.6671,0.206525,-351.11991,-351.111359,-351.110415,-351.152702,34.334,-2193.23180626,-2208.3083374941,-2221.349229532,-2038.068283339 -gdb_82042,CC1C2CC2C11CCO1,2.65004,1.5039,1.25846,1.3863,81.77,-0.2324,0.077,0.3094,1110.1907,0.182761,-387.046892,-387.038531,-387.037587,-387.079809,32.692,-2011.0791212491,-2024.4971461961,-2036.352046224,-1869.1089750531 -gdb_82043,CC1C2CC2C11COC1,2.66637,1.44791,1.2211,2.0771,81.38,-0.2412,0.0734,0.3146,1122.791,0.182866,-387.038286,-387.029917,-387.028972,-387.071404,32.445,-2005.6787787951,-2019.0917836701,-2030.946056189,-1863.834761908 -gdb_82044,CC1C2CN2C11COC1,2.65426,1.51274,1.26112,2.6968,77.67,-0.2394,0.0665,0.306,1083.7443,0.171276,-403.078624,-403.070428,-403.069484,-403.11144,31.591,-1882.387065493,-1895.0194491721,-1906.281353195,-1746.7309148551 -gdb_82045,CC1C2NC2C11CCO1,2.71587,1.50837,1.2713,0.8762,78.47,-0.2287,0.0697,0.2984,1085.523,0.171265,-403.085212,-403.076963,-403.076018,-403.118061,31.956,-1886.5210947851,-1899.120220487,-1910.381497001,-1750.885651944 -gdb_82046,CC1C2NC2C11COC1,2.73313,1.45262,1.23392,2.8311,78.2,-0.2334,0.0727,0.3061,1097.902,0.171405,-403.077178,-403.068932,-403.067988,-403.110185,31.687,-1881.479687479,-1894.0806957081,-1905.342599731,-1745.94339106 -gdb_82047,CC1C2OC2C11CCC1,2.70252,1.4623,1.25016,1.7635,81.72,-0.2478,0.0881,0.3359,1116.785,0.182246,-387.043146,-387.034771,-387.033827,-387.075935,32.849,-2008.728472535,-2022.137712356,-2033.992612384,-1866.678005187 -gdb_82048,CC1C2OC2C11CCO1,2.75608,1.51121,1.27743,0.7749,74.42,-0.2366,0.0705,0.307,1065.481,0.158389,-422.968226,-422.960029,-422.959085,-423.001141,31.242,-1825.3822654061,-1837.1254688321,-1847.79437685,-1696.525802292 -gdb_82049,CC1C2OC2C11COC1,2.77954,1.45236,1.23766,2.2086,74.17,-0.246,0.0724,0.3184,1078.7327,0.158521,-422.960324,-422.952133,-422.951189,-422.993375,30.984,-1820.4236892881,-1832.170657768,-1842.839565786,-1691.652567398 -gdb_82050,CC1N2CC2C11CCC1,2.72937,1.43391,1.23583,1.6279,85.12,-0.2227,0.0819,0.3045,1140.7819,0.194795,-367.158386,-367.149908,-367.148964,-367.191215,33.538,-2068.7716712,-2083.004830338,-2095.452726371,-1920.008740079 -gdb_82051,CC1N2CC2C11CCO1,2.79382,1.48335,1.26455,2.7694,78.02,-0.226,0.0698,0.2958,1088.2403,0.170934,-403.084271,-403.075989,-403.075045,-403.117149,31.922,-1885.930608816,-1898.5090267211,-1909.770930744,-1750.313363736 -gdb_82052,CC1N2CC2C11COC1,2.81332,1.42762,1.22565,0.9602,77.66,-0.2344,0.0645,0.2989,1100.7758,0.171101,-403.076218,-403.067946,-403.067002,-403.109251,31.653,-1880.877278839,-1893.4619718341,-1904.723875857,-1745.357297654 -gdb_82053,CN1C2CC2C11COC1,2.79449,1.49322,1.26459,2.0871,78.51,-0.2127,0.0757,0.2884,1078.9262,0.170789,-403.072478,-403.064238,-403.063294,-403.105307,31.788,-1878.530395179,-1891.135168462,-1902.397072485,-1742.882402158 -gdb_82054,OC1C2CC2C11CCC1,2.68077,1.49757,1.26638,1.5762,81.68,-0.2477,0.0699,0.3176,1098.6868,0.183277,-387.048032,-387.039746,-387.038802,-387.080714,32.99,-2011.794481509,-2025.2595696311,-2037.114469659,-1869.676870698 -gdb_82055,OC1C2CC2C11CCO1,2.72468,1.52066,1.27961,2.3777,74.46,-0.2286,0.0608,0.2893,1058.9437,0.15944,-422.974056,-422.96599,-422.965046,-423.006694,31.365,-1829.0406428761,-1840.8660499811,-1851.534957999,-1700.010359769 -gdb_82056,OC1C2CC2C11COC1,2.74365,1.46441,1.242,2.9556,74.18,-0.2427,0.0597,0.3023,1071.582,0.159516,-422.965547,-422.957462,-422.956518,-422.998332,31.141,-1823.7011687951,-1835.5146532291,-1846.183561247,-1694.7631295111 -gdb_82057,OC1C2CN2C11CCC1,2.70315,1.56169,1.31318,1.8332,78.5,-0.2354,0.0641,0.2995,1057.503,0.171436,-403.087735,-403.079549,-403.078605,-403.120313,32.2,-1888.104299992,-1900.742958761,-1912.004862784,-1752.2988022121 -gdb_82058,OC1C2CN2C11COC1,2.77611,1.53251,1.29354,3.4736,71,-0.2439,0.055,0.2989,1027.6393,0.147561,-439.004139,-438.996111,-438.995167,-439.036859,30.432,-1699.3138247791,-1710.2738969731,-1720.349808986,-1576.712371377 -gdb_82059,OC1C2NC2C11CCC1,2.80487,1.45182,1.26544,2.5425,78.38,-0.2365,0.0739,0.3104,1086.2456,0.172096,-403.088539,-403.080526,-403.079582,-403.121155,31.807,-1888.608817228,-1901.3560350541,-1912.617939077,-1752.82716479 -gdb_82060,OC1C2NC2C11CCO1,2.87175,1.50885,1.29677,2.3346,71.03,-0.2277,0.0585,0.2862,1032.2536,0.148255,-439.013821,-439.006039,-439.005095,-439.046313,30.219,-1705.3893669171,-1716.503806325,-1726.579718338,-1582.644841463 -gdb_82061,OC1C2NC2C11COC1,2.89709,1.45152,1.25768,3.6963,70.87,-0.2419,0.0637,0.3056,1045.0518,0.148439,-439.005969,-438.998202,-438.997257,-439.038606,29.902,-1700.462166249,-1711.586018292,-1721.661302796,-1577.8086296 -gdb_82062,OC1C2OC2C11CCC1,2.82628,1.45909,1.26995,1.8461,74.39,-0.2473,0.0771,0.3245,1067.2931,0.159185,-422.970408,-422.962425,-422.96148,-423.003085,31.177,-1826.7514900441,-1838.628980396,-1849.297260905,-1697.745679788 -gdb_82063,OC1C2OC2C11CCO1,2.88508,1.51722,1.30145,1.1658,67.13,-0.2336,0.0579,0.2915,1013.6415,0.135393,-458.894624,-458.886894,-458.885949,-458.927134,29.542,-1642.8631151391,-1653.121632271,-1662.60392077,-1526.8674489801 -gdb_82064,OC1C2OC2C11COC1,2.91797,1.45637,1.2598,2.3403,66.97,-0.2489,0.0658,0.3147,1027.2832,0.135523,-458.886828,-458.879096,-458.878152,-458.919523,29.262,-1637.9710549751,-1648.228317089,-1657.711233097,-1522.0914779811 -gdb_82065,CC(=O)C1C(O)C2CN12,2.54786,1.54776,1.23639,2.1669,71.65,-0.2505,-0.0413,0.2092,1068.9313,0.146837,-439.051544,-439.043022,-439.042078,-439.085097,31.985,-1729.0608889241,-1739.7109716721,-1749.786883685,-1606.9821505191 -gdb_82066,CC(=O)C1C2CC2C1O,2.47625,1.54793,1.16595,3.6461,75.17,-0.2325,-0.0076,0.2249,1108.3722,0.157558,-423.010448,-423.001352,-423.000408,-423.044679,33.703,-1851.8769504041,-1863.056023239,-1873.724931257,-1723.8462891341 -gdb_82067,CC(=O)C1C2NC2C1O,2.59686,1.53544,1.17976,3.1332,71.45,-0.2324,-0.0068,0.2256,1081.2182,0.146847,-439.053374,-439.044862,-439.043917,-439.086757,32.138,-1730.2092303941,-1740.8655882321,-1750.940872736,-1608.023815459 -gdb_82068,CC(=O)C1C2OC2C1O,2.62827,1.54673,1.19575,3.2662,67.66,-0.2425,-0.0154,0.2271,1058.2201,0.133844,-458.934787,-458.926266,-458.925322,-458.968368,31.533,-1668.065759106,-1677.8279166191,-1687.310832627,-1552.742155086 -gdb_82069,CC1C(C2CN12)C(C)=O,2.69075,1.3263,1.01144,3.5476,79.45,-0.2346,-0.0144,0.2203,1231.9928,0.169255,-403.124242,-403.114967,-403.114023,-403.158787,34.145,-1911.012771055,-1922.968072523,-1934.229976546,-1776.4415834781 -gdb_82070,CC1C2CC2C1C(C)=O,2.48672,1.40567,1.18434,2.6033,82.45,-0.2298,-0.0109,0.2189,1173.7214,0.181365,-387.084366,-387.075102,-387.074158,-387.118713,34.833,-2034.5943935151,-2047.4457778351,-2059.300677863,-1893.5215851891 -gdb_82071,CC1C2CC2C1C(N)=O,2.5489,1.39445,1.22075,3.3838,78.98,-0.232,0.0271,0.2591,1132.6924,0.171155,-403.156384,-403.147258,-403.146313,-403.190519,34.478,-1931.1821653331,-1943.2309656421,-1954.492242156,-1796.3536990661 -gdb_82072,CC1C2CC2N1C(C)=O,2.55912,1.46281,1.0369,3.9464,81.32,-0.2227,0.0359,0.2586,1197.0082,0.169658,-403.147724,-403.138437,-403.137493,-403.182331,34.192,-1925.747937393,-1937.6957087531,-1948.957612776,-1791.215655374 -gdb_82073,CC1C2CC2N1C(N)=O,2.55861,1.5718,1.13314,3.6215,76.35,-0.225,0.053,0.278,1111.3979,0.159824,-419.210188,-419.201491,-419.200547,-419.243537,33.311,-1816.3404882251,-1827.769309642,-1838.43821766,-1687.3961738511 -gdb_82074,CC1C2CN2C1C(C)=O,2.37358,1.61865,1.14875,1.4976,78,-0.2363,-0.0176,0.2187,1128.5688,0.169308,-403.121507,-403.112245,-403.111301,-403.156104,34.104,-1909.29653394,-1921.259993025,-1932.521897048,-1774.7579768311 -gdb_82075,CC1C2CN2C1C(N)=O,2.41225,1.65744,1.17715,2.2488,74.31,-0.2363,0.0265,0.2627,1084.546,0.159629,-419.196097,-419.187266,-419.186321,-419.229575,33.486,-1807.4982589061,-1818.8429941171,-1829.5112746261,-1678.6348931931 -gdb_82076,CC1C2NC2C1C(C)=O,2.4466,1.52043,1.1308,3.2888,78.79,-0.2251,-0.0049,0.2202,1147.5764,0.169631,-403.120703,-403.111555,-403.110611,-403.154948,34.121,-1908.792016704,-1920.8270118151,-1932.088915838,-1774.032576427 -gdb_82077,CC1C2NC2C1C(N)=O,2.47715,1.56095,1.14427,3.5256,75.11,-0.228,0.0353,0.2633,1109.5077,0.159552,-419.192521,-419.183653,-419.182709,-419.226561,33.664,-1805.2542867221,-1816.5758041001,-1827.244712118,-1676.7435810671 -gdb_82078,CC1C2OC2C1C(C)=O,2.50782,1.5102,1.15148,4.0401,74.95,-0.2395,-0.0134,0.2261,1124.151,0.156678,-423.004724,-422.995549,-422.994605,-423.039721,33.402,-1848.2850888881,-1859.414588512,-1870.08349653,-1720.735099512 -gdb_82079,CC1C2OC2C1C(N)=O,2.54793,1.54757,1.17184,4.626,71.18,-0.2424,0.0268,0.2691,1082.9608,0.146472,-439.076799,-439.067854,-439.066909,-439.110952,33.089,-1744.9086287191,-1755.2932751601,-1765.368559664,-1623.206395714 -gdb_82080,CN1C2CC2C1C(C)=O,2.562,1.46491,1.22345,2.1295,79.89,-0.2039,-0.016,0.188,1127.4939,0.169171,-403.115589,-403.10639,-403.105446,-403.149703,34.154,-1905.582935678,-1917.58592783,-1928.847831853,-1770.741291722 -gdb_82081,CN1C2CC2C1C(N)=O,2.51175,1.62824,1.18921,3.8598,75.18,-0.2077,0.0229,0.2307,1077.6353,0.159078,-419.186097,-419.177232,-419.176288,-419.219711,33.662,-1801.2231689061,-1812.5465688111,-1823.215476829,-1672.4451444171 -gdb_82082,C[NH+]1C2CC2C1C([O-])=O,2.52923,1.56104,1.2579,10.1389,72.55,-0.1966,0.0112,0.2078,1049.5745,0.148186,-439.03109,-439.022743,-439.021799,-439.064446,31.229,-1716.2258198381,-1726.9857166611,-1737.061628674,-1594.02346216 -gdb_82083,NC(=O)C1C(O)C2CN12,2.58625,1.57308,1.26092,3.4776,68.06,-0.2455,-0.0034,0.2421,1028.7596,0.136999,-455.125356,-455.117191,-455.116247,-455.158567,31.236,-1626.7744118881,-1636.759335096,-1646.242251104,-1510.858439372 -gdb_82084,NC(=O)C1C2CC2C1O,2.4605,1.61152,1.16431,2.7615,70.93,-0.2338,0.0325,0.2663,1071.3965,0.148402,-439.08674,-439.07837,-439.077426,-439.12003,32.366,-1751.1466956881,-1761.892159804,-1771.968071817,-1628.902922416 -gdb_82085,NC(=O)C1C2NC2C1O,2.62418,1.57753,1.17953,3.0905,67.67,-0.2335,0.0363,0.2698,1046.5899,0.137527,-455.128099,-455.120154,-455.11921,-455.160796,30.904,-1628.495669075,-1638.618644263,-1648.101560271,-1512.257156933 -gdb_82086,NC(=O)C1C2OC2C1O,2.643,1.59228,1.18373,2.9407,63.94,-0.242,0.0289,0.2709,1027.6498,0.124523,-475.009112,-475.001177,-475.000233,-475.041902,30.347,-1566.1011941871,-1575.341891721,-1584.231811724,-1456.658604515 -gdb_82087,[NH3+]C1C2CC2C1C([O-])=O,2.52201,1.55967,1.21514,6.4755,70.9,-0.238,0.0317,0.2696,1059.2382,0.149244,-439.08778,-439.07974,-439.078796,-439.120857,30.797,-1751.7993050481,-1762.7518471341,-1772.8277591471,-1629.4218723591 -gdb_82088,[NH3+]C1C2CN2C1C([O-])=O,2.44527,1.71736,1.20448,6.4794,67.44,-0.2517,0.0139,0.2656,1027.2647,0.137478,-455.120705,-455.112824,-455.11188,-455.153474,30.12,-1623.855867529,-1634.0190032931,-1643.5019193011,-1507.6625360351 -gdb_82089,[NH3+]C1C2NC2C1C([O-])=O,2.59491,1.5966,1.18661,6.6754,67.66,-0.2407,0.0319,0.2726,1042.3336,0.138048,-455.1279,-455.120189,-455.119245,-455.160382,29.856,-1628.3707947841,-1638.6406070781,-1648.123523086,-1511.9973682071 -gdb_82090,[NH3+]C1C2OC2C1C([O-])=O,2.62824,1.60413,1.19015,6.3772,63.95,-0.2511,0.024,0.2751,1023.6761,0.125105,-475.009655,-475.001989,-475.001044,-475.042203,29.182,-1566.4419315741,-1575.8514290291,-1584.7407215231,-1456.8474847241 -gdb_82091,CC1C2CC2C1C1CC1,2.73605,1.27454,1.01971,0.2018,89.19,-0.2485,0.087,0.3356,1279.5885,0.206513,-351.113747,-351.104913,-351.103969,-351.147354,34.765,-2189.364468293,-2204.2634144801,-2217.304306518,-2034.7123652071 -gdb_82092,CC1C2CC2C1C1CO1,2.79527,1.27644,1.02292,1.8882,81.82,-0.2494,0.0772,0.3266,1234.8257,0.182678,-387.035564,-387.027002,-387.026058,-387.069003,32.984,-2003.9706992971,-2017.2625949351,-2029.117494963,-1862.3281127991 -gdb_82093,CC1C2CC2C1N1CC1,2.74513,1.39065,1.09144,1.0943,86.43,-0.2286,0.0832,0.3119,1202.3226,0.194582,-367.150812,-367.142132,-367.141187,-367.184218,33.747,-2064.018918034,-2078.1253203541,-2090.572588878,-1915.6180596061 -gdb_82094,CC1C2CN2C1C1CO1,2.60983,1.55336,1.2702,1.1954,77.61,-0.2304,0.0785,0.3089,1077.2603,0.171346,-403.074333,-403.066033,-403.065089,-403.107179,31.949,-1879.6944243741,-1892.2615471171,-1903.52345114,-1744.057099006 -gdb_82095,CC1C2NC2C1C1CO1,2.85794,1.2954,1.04099,2.3008,78.62,-0.2302,0.0768,0.307,1202.0671,0.171201,-403.076437,-403.068008,-403.067064,-403.10976,32.219,-1881.01470331,-1893.5008773921,-1904.762781415,-1745.676699735 -gdb_82096,CC1C2NC2C1N1CC1,2.69798,1.46429,1.23563,2.259,82.22,-0.2134,0.0779,0.2913,1117.4086,0.183442,-383.186436,-383.177962,-383.177017,-383.219554,32.967,-1937.769127306,-1951.115616227,-1962.969888746,-1795.5649202531 -gdb_82097,CC1C2OC2C1C1CC1,2.8403,1.29629,1.04104,1.6697,82.03,-0.2458,0.09,0.3358,1226.1931,0.182195,-387.038585,-387.029957,-387.029013,-387.072109,33.246,-2005.8664039861,-2019.1168840301,-2030.971784058,-1864.277155753 -gdb_82098,CC1C2OC2C1C1CO1,2.89984,1.30153,1.04608,2.5823,74.66,-0.255,0.0737,0.3287,1180.4815,0.158335,-422.960276,-422.951919,-422.950975,-422.993637,31.468,-1820.3935688561,-1832.036370842,-1842.70527886,-1691.816974756 -gdb_82099,CC1C2OC2C1N1CC1,2.74427,1.48446,1.25391,1.4963,78.26,-0.2229,0.0792,0.3021,1090.4672,0.170615,-403.071127,-403.062739,-403.061795,-403.104186,32.205,-1877.6826305201,-1890.1945324711,-1901.456436494,-1742.1789645691 -gdb_82100,OC1C2CC2C1C1CC1,2.81811,1.28173,1.03171,1.5536,81.98,-0.2456,0.0676,0.3132,1231.73,0.183022,-387.040855,-387.032222,-387.031278,-387.074568,33.516,-2007.2908494161,-2020.5381919151,-2032.393091943,-1865.8202003841 -gdb_82101,OC1C2CC2C1C1CO1,2.95272,1.2796,1.04177,1.7836,74.89,-0.2474,0.0607,0.3081,1181.7314,0.159155,-422.962403,-422.954081,-422.953137,-422.995805,31.677,-1821.7282804991,-1833.3930453,-1844.061953318,-1693.1774142681 -gdb_82102,OC1C2CC2C1N1CC1,2.85734,1.41824,1.12671,2.4822,79.12,-0.2379,0.0775,0.3153,1138.9455,0.171609,-403.080059,-403.071817,-403.070873,-403.113303,32.056,-1883.2875409081,-1895.891059173,-1907.152963196,-1747.8999641221 -gdb_82103,OC1C2CN2C1C1CC1,2.87015,1.33362,1.07178,1.8416,79.05,-0.2298,0.064,0.2938,1183.594,0.171389,-403.078123,-403.069643,-403.068699,-403.111544,32.608,-1882.072683484,-1894.526854607,-1905.78875863,-1746.796175791 -gdb_82104,OC1C2CN2C1C1CN1,2.8427,1.33304,1.06404,1.2006,75.13,-0.2373,0.0547,0.292,1165.0622,0.160418,-419.117429,-419.109138,-419.108194,-419.150924,31.538,-1758.1333808941,-1769.816970965,-1780.485878983,-1629.280682834 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-gdb_82161,CC12CC1C(O)C1CC21,2.66531,1.60917,1.26629,1.494,81,-0.2391,0.0702,0.3093,1081.0124,0.183348,-387.069463,-387.061182,-387.060238,-387.101662,33.698,-2025.242626888,-2038.710852555,-2050.565752583,-1882.82192923 -gdb_82162,CC12CC1C(O)C1CN21,2.74008,1.65231,1.30441,1.0894,77.73,-0.2256,0.0598,0.2854,1043.8723,0.171347,-403.105365,-403.097217,-403.096272,-403.13745,32.901,-1899.1672836621,-1911.8297877731,-1923.091064287,-1763.0524239451 -gdb_82163,CC12CC1C(O)C1NC21,2.80208,1.58304,1.28441,2.6209,77.27,-0.2317,0.0673,0.299,1056.2869,0.172456,-403.11646,-403.108464,-403.10752,-403.148445,32.527,-1906.1294960171,-1918.8873814961,-1930.149285519,-1769.9518854 -gdb_82164,CC12CC1C(O)C1OC21,2.85212,1.58209,1.2923,2.2318,73.43,-0.2488,0.0673,0.3161,1038.3824,0.159472,-423.000068,-422.992048,-422.991104,-423.032157,31.965,-1845.3634069841,-1857.2176795031,-1867.8865875211,-1715.988621436 -gdb_82165,CC12NC1C(O)C1CC21,2.71628,1.64139,1.27994,2.752,77.26,-0.2303,0.0682,0.2986,1053.2302,0.17248,-403.118629,-403.110678,-403.109734,-403.150526,32.518,-1907.490563038,-1920.2766864221,-1931.538590445,-1771.257731629 -gdb_82166,CC12NC1C(O)C1NC21,2.82643,1.64731,1.29906,3.4449,74.02,-0.2214,0.0639,0.2852,1026.9691,0.160838,-419.156028,-419.148172,-419.147228,-419.187883,31.734,-1782.354600785,-1794.311157271,-1804.980065289,-1652.472787965 -gdb_82167,CC12NC1C(O)C1OC21,2.8879,1.65255,1.31102,3.8053,70.12,-0.2366,0.0627,0.2993,1006.2926,0.148066,-439.039556,-439.031779,-439.030835,-439.071407,30.955,-1721.538311032,-1732.655887985,-1742.7317999981,-1598.391552309 -gdb_82168,CC12OC1C(O)C1CC21,2.77886,1.64738,1.28488,2.329,73.47,-0.248,0.0686,0.3165,1035.5409,0.159457,-423.004383,-422.996385,-422.99544,-423.036445,32.022,-1848.0711083191,-1859.9391860361,-1870.607466545,-1718.679380028 -gdb_82169,CC12OC1C(O)C1NC21,2.8928,1.66137,1.30774,3.7025,70.18,-0.2376,0.0631,0.3007,1007.1248,0.148033,-439.041705,-439.033905,-439.03296,-439.073584,31.044,-1722.8868278731,-1733.989972119,-1744.065256623,-1599.7576394021 -gdb_82170,CC12OC1C(O)C1OC21,2.95313,1.66535,1.31756,3.4748,66.32,-0.2511,0.0487,0.2998,987.7309,0.135186,-458.923854,-458.91611,-458.915166,-458.955756,30.326,-1661.2052032091,-1671.454935215,-1680.937851223,-1544.828011578 -gdb_82171,CC1C2CC2(C)C2CN12,2.58675,1.60086,1.30008,1.5061,84.97,-0.2255,0.0917,0.3172,1102.2335,0.195192,-367.191335,-367.182933,-367.181989,-367.223616,34.028,-2089.447465241,-2103.7283150631,-2116.176211096,-1940.3406591881 -gdb_82172,CC1C2CC2(O)C2CN12,2.6316,1.62494,1.31235,1.2272,77.85,-0.228,0.0735,0.3015,1052.7234,0.171522,-403.11306,-403.104932,-403.103988,-403.145095,32.888,-1903.9959654171,-1916.6710197081,-1927.932923731,-1767.8497302501 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-gdb_82489,OC1C2CC3(O)CC1C23,3.22636,1.48494,1.38317,1.3991,74.17,-0.2421,0.072,0.3141,999.0367,0.159743,-422.983174,-422.975377,-422.974433,-423.014939,31.574,-1834.7622699381,-1846.756476964,-1857.425384982,-1705.1841714741 -gdb_82490,CC12CC3C(C1)C(O)C23,2.59531,1.7477,1.41748,1.2221,81.75,-0.2552,0.0758,0.331,1018.4465,0.184256,-387.065257,-387.057562,-387.056617,-387.096784,32.067,-2022.603324034,-2036.4392699751,-2048.293542494,-1879.7609403281 -gdb_82491,CC12CC3C(O)C1C3O2,3.39518,1.40859,1.3824,2.1374,74.19,-0.2384,0.0703,0.3087,1023.6145,0.159883,-422.986002,-422.978499,-422.977554,-423.017409,30.829,-1836.5368653901,-1848.7155600621,-1859.383840571,-1706.734118704 -gdb_82492,CC12CC3C(O1)C(O)C23,2.66721,1.86646,1.47553,1.9751,74.08,-0.2386,0.0731,0.3117,957.2258,0.160347,-422.993022,-422.98573,-422.984785,-423.024254,30.343,-1840.9419785701,-1853.2530776411,-1863.92135815,-1711.029417809 -gdb_82493,CC12CN3C(C1)C(O)C23,2.626,1.77508,1.43351,1.1633,77.87,-0.2253,0.0627,0.288,995.3079,0.172612,-403.098169,-403.090563,-403.089619,-403.129675,31.27,-1894.651728898,-1907.654342887,-1918.91624691,-1758.1735414701 -gdb_82494,CC1C2CC3(C)CC2C13,2.56223,1.68976,1.38115,0.1196,88.99,-0.2644,0.086,0.3504,1078.7521,0.207612,-351.136149,-351.128129,-351.127185,-351.168015,33.386,-2203.421924911,-2218.8316634241,-2231.872555462,-2047.6773286561 -gdb_82495,CC1C2CC3(C)CN2C13,2.5922,1.71595,1.39729,1.6585,85.07,-0.2215,0.0774,0.2989,1055.017,0.196066,-367.170844,-367.162926,-367.161982,-367.202681,32.545,-2076.589178322,-2091.1737425001,-2103.621638533,-1927.2037582731 -gdb_82496,CC1C2CC3(C)OC2C13,2.7596,1.64428,1.39447,1.6463,81.21,-0.2339,0.0864,0.3203,1041.7627,0.183408,-387.061741,-387.053915,-387.05297,-387.09351,32.121,-2020.39700239,-2034.1507446521,-2046.005017171,-1877.7064758621 -gdb_82497,CC1C2CC3(O)CC2C13,2.6485,1.68571,1.39305,1.438,81.47,-0.2449,0.0682,0.3131,1032.1775,0.184049,-387.061879,-387.054152,-387.053208,-387.093481,32.234,-2020.483598632,-2034.2994642851,-2046.154364313,-1877.6882781011 -gdb_82498,CC1C2CC3(O)CN2C13,2.67905,1.71142,1.40963,2.3311,77.71,-0.2249,0.0607,0.2856,1008.4187,0.172462,-403.096355,-403.088721,-403.087777,-403.12794,31.395,-1893.5134275721,-1906.4984713091,-1917.760375332,-1757.0848133551 -gdb_82499,CC1C2OC3(C)CC2C13,2.63151,1.80639,1.43816,1.3753,81.92,-0.2359,0.0873,0.3232,1017.1934,0.1832,-387.063487,-387.055653,-387.054709,-387.095205,32.154,-2021.4926331041,-2035.241355294,-2047.096255322,-1878.770103617 -gdb_82500,CN1C2CC3(C)CC2C13,3.12464,1.46792,1.38082,0.9143,86.14,-0.2017,0.0923,0.294,1081.0243,0.195708,-367.165703,-367.157857,-367.156913,-367.197311,32.636,-2073.363154553,-2087.992899379,-2100.440795412,-1923.834034943 -gdb_82501,CN1C2CC3(C)OC2C13,3.37018,1.44969,1.40235,0.9239,78.46,-0.2118,0.0786,0.2904,1040.958,0.171329,-403.090987,-403.083286,-403.082342,-403.122566,31.423,-1890.14495926,-1903.087959894,-1914.349863917,-1753.712579989 -gdb_82502,OC1C2CC3(O)CC2C13,2.67607,1.75459,1.43538,2.3042,74.22,-0.2456,0.0709,0.3165,969.461,0.160909,-422.99177,-422.984456,-422.983512,-423.022932,30.753,-1840.156337302,-1852.453631175,-1863.122539193,-1710.199850911 -gdb_82503,OC1C2CC3(O)CN2C13,2.71025,1.77893,1.45084,2.4019,70.5,-0.2279,0.0578,0.2857,946.7799,0.149192,-439.024333,-439.017088,-439.016144,-439.055492,29.987,-1711.9857415251,-1723.4371532661,-1733.513065279,-1588.404746574 -gdb_82504,CC12CC1C1C(O)C1C2,3.12626,1.37924,1.28025,1.4983,81.3,-0.2297,0.0697,0.2994,1101.0106,0.183513,-387.06617,-387.057911,-387.056967,-387.09836,33.499,-2023.1762397511,-2036.6582706161,-2048.513170644,-1880.7498945121 -gdb_82505,CC12CC1C1C(O)C1O2,3.17925,1.46194,1.38829,1.7199,73.95,-0.231,0.0736,0.3046,1024.0335,0.159417,-422.98584,-422.977986,-422.977042,-423.017683,31.816,-1836.4352089321,-1848.3936479451,-1859.062555963,-1706.9060561701 -gdb_82506,CC12CC3C(O)C3C1N2,3.18073,1.4039,1.30772,3.0795,77.47,-0.2199,0.0606,0.2805,1070.2283,0.172527,-403.114017,-403.105987,-403.105042,-403.146003,32.463,-1904.5964915301,-1917.3330417031,-1928.594318217,-1768.4195084221 -gdb_82507,CC12CC3C(O)C3C1O2,3.2151,1.45111,1.3472,3.2958,73.75,-0.2306,0.0706,0.3011,1034.8028,0.159881,-423.005945,-422.998252,-422.997308,-423.037648,31.317,-1849.0512773771,-1861.110745339,-1871.779653357,-1719.434273355 -gdb_82508,CC12CN1C1C(O)C1C2,3.20827,1.42006,1.31665,2.5972,77.9,-0.2195,0.0634,0.283,1063.881,0.171718,-403.102864,-403.094763,-403.093819,-403.134912,32.648,-1897.597883653,-1910.2898806871,-1921.55178471,-1761.459806103 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-gdb_82533,CC1C2OC3(CC3)C12O,2.34292,1.61509,1.34676,2.1404,75.78,-0.2237,0.0669,0.2906,1060.894,0.157104,-422.960172,-422.951421,-422.950477,-422.99304,33.923,-1820.3283079201,-1831.72387136,-1842.392779378,-1691.442351883 -gdb_82534,CC1N2CC3(CC3)C12C,2.26208,1.60073,1.32857,1.6393,86.25,-0.2162,0.0827,0.2989,1120.8773,0.193424,-367.160844,-367.15175,-367.150806,-367.193938,35.632,-2070.314088322,-2084.160701916,-2096.608597949,-1921.717447086 -gdb_82535,CC1N2CC3(CN3)C12C,2.27449,1.62335,1.34037,1.059,82.76,-0.2237,0.0686,0.2923,1096.7289,0.182198,-383.202827,-383.193847,-383.192902,-383.235924,34.723,-1948.054627325,-1961.0835966921,-1972.937869211,-1805.8372425831 -gdb_82536,CC1N2CC3(CO3)C12C,2.26747,1.65342,1.35887,0.83,79.17,-0.2338,0.0743,0.3081,1073.3503,0.16955,-403.087158,-403.078309,-403.077365,-403.12017,33.929,-1887.742227299,-1899.9648476011,-1911.226751624,-1752.209068425 -gdb_82537,CN1C2CC3(CC3)C12C,2.27189,1.59902,1.37251,0.9628,86.7,-0.226,0.0906,0.3165,1106.481,0.193347,-367.156207,-367.147181,-367.146237,-367.189184,35.5,-2067.404329089,-2081.293613295,-2093.741509328,-1918.7342693 -gdb_82538,CN1C2CC3(CN3)C12C,2.28773,1.62114,1.38537,1.9225,83.17,-0.222,0.0765,0.2985,1082.4141,0.182173,-383.197845,-383.18896,-383.188016,-383.230765,34.576,-1944.928377487,-1958.0169602091,-1969.871860237,-1802.5999236521 -gdb_82539,CN1C2CC3(CO3)C12C,2.28885,1.64619,1.40258,1.7128,79.62,-0.2309,0.0838,0.3146,1060.0121,0.169396,-403.082193,-403.073378,-403.072434,-403.115132,33.863,-1884.6266451141,-1896.8706007221,-1908.132504745,-1749.0476780831 -gdb_82540,OC1C2CC3(CC3)C12O,2.29575,1.60367,1.38627,0.9873,75.21,-0.2361,0.0681,0.3042,1042.5945,0.15781,-422.9685,-422.959659,-422.958715,-423.001535,34.153,-1825.5542028721,-1836.893290502,-1847.56219852,-1696.7730408381 -gdb_82541,OC1C2CC3(CN3)C12O,2.26957,1.68201,1.42805,1.0878,71.38,-0.2377,0.0664,0.304,1005.9711,0.146987,-439.012458,-439.003933,-439.002989,-439.045195,32.956,-1704.5340721501,-1715.1822723711,-1725.258184384,-1581.943286401 -gdb_82542,OC1C2CC3(CO3)C12O,2.29793,1.67859,1.42833,1.4635,67.84,-0.2452,0.0622,0.3074,990.7293,0.133938,-458.89598,-458.88741,-458.886466,-458.928894,32.448,-1643.7140173431,-1653.4454269151,-1662.928342923,-1527.9718648201 -gdb_82543,OC1C2NC3(CC3)C12O,2.36949,1.63596,1.36498,1.303,71.74,-0.2234,0.0688,0.2922,1023.1189,0.146738,-439.004076,-438.995717,-438.994773,-439.036554,32.998,-1699.274291712,-1710.026658427,-1720.10257044,-1576.5209811321 -gdb_82544,OC1C2OC3(CC3)C12O,2.38631,1.66229,1.36493,1.1262,68.18,-0.2268,0.0589,0.2858,1006.0562,0.133794,-458.883498,-458.875189,-458.874245,-458.915959,32.374,-1635.8814500051,-1645.776639426,-1655.259555434,-1519.855035905 -gdb_82545,CC1C2CC3(CC3)CC12,2.84174,1.36171,1.25707,0.1606,88.56,-0.2495,0.0852,0.3347,1154.9406,0.207349,-351.146164,-351.137622,-351.136678,-351.179017,34.267,-2209.706427546,-2224.7886063611,-2237.829498399,-2054.581182674 -gdb_82546,CC1C2CC3(CC3)CN12,2.94436,1.38561,1.28008,1.5213,85,-0.2165,0.0872,0.3036,1120.9629,0.195714,-367.18303,-367.174708,-367.173763,-367.215615,33.345,-2084.236002996,-2098.5670535381,-2111.014322062,-1935.3199596791 -gdb_82547,CC1C2CC3(CC3)OC12,3.37896,1.27166,1.22852,1.2938,82.15,-0.2205,0.0811,0.3016,1144.5982,0.182928,-387.065838,-387.057573,-387.056629,-387.098761,32.87,-2022.967906763,-2036.4461725741,-2048.301072602,-1881.0015256211 -gdb_82548,CC1C2CC3(CN3)CN12,2.95028,1.42137,1.30392,2.159,81.5,-0.2161,0.0712,0.2873,1088.3853,0.184406,-383.225468,-383.217251,-383.216306,-383.25803,32.513,-1962.262058594,-1975.7698173281,-1987.624089847,-1819.7089565371 -gdb_82549,CC1C2CC3(CO3)CC12,2.86252,1.42624,1.30357,1.7603,81.55,-0.2545,0.073,0.3275,1094.1116,0.183467,-387.074115,-387.06589,-387.064946,-387.106631,32.615,-2028.1617987561,-2041.6651649271,-2053.520064955,-1885.9400214511 -gdb_82550,CC1C2CC3(CO3)CN12,2.96358,1.45055,1.32602,1.3205,77.97,-0.2206,0.0736,0.2942,1061.0683,0.171719,-403.110152,-403.102124,-403.101179,-403.142409,31.764,-1902.1711692451,-1914.9089744361,-1926.17025095,-1766.1642410761 -gdb_82551,OC1C2CC3(CC3)CC12,2.85585,1.45527,1.32611,1.9244,81.07,-0.2281,0.0796,0.3077,1073.7227,0.183941,-387.07071,-387.062598,-387.061654,-387.102906,32.92,-2026.0251306111,-2039.599405299,-2051.454305327,-1883.602550426 -gdb_82552,OC1C2CC3(CC3)OC12,3.49276,1.31537,1.27107,1.769,74.5,-0.2311,0.0729,0.304,1073.9669,0.159809,-422.990519,-422.982834,-422.98189,-423.022643,31.131,-1839.3713235431,-1851.4358115771,-1862.104719595,-1710.0185008101 -gdb_82553,OC1C2CC3(CO3)CC12,2.86276,1.54643,1.38832,3.3201,74.07,-0.2281,0.0682,0.2963,1010.4047,0.160156,-422.999339,-422.991583,-422.990639,-423.031205,31.165,-1844.9059529231,-1856.925887818,-1867.594795836,-1715.3912328681 -gdb_82554,CC1C2CC3(C2)OCC13,2.74205,1.67237,1.32255,1.9345,81.82,-0.2407,0.0797,0.3205,1048.4225,0.184793,-387.030482,-387.023156,-387.022212,-387.061718,30.873,-2000.7816985591,-2014.8491953211,-2026.704095349,-1857.7567097341 -gdb_82555,CC1C2CC3(CCC13)C2,2.64698,1.66358,1.31018,0.0732,89.78,-0.2544,0.0949,0.3493,1092.7669,0.208642,-351.11641,-351.108827,-351.107883,-351.147795,32.418,-2191.03552476,-2206.7194847061,-2219.760376744,-2034.989096676 -gdb_82556,CC1C2CC3(CCC13)O2,2.78419,1.6988,1.34449,1.5025,82.18,-0.2329,0.0871,0.32,1043.8826,0.184261,-387.0443,-387.036833,-387.035889,-387.075665,31.262,-2009.4526179211,-2023.4316359141,-2035.286535942,-1866.5085777571 -gdb_82557,CC1C2CC3(COC13)C2,2.66242,1.72998,1.33618,1.7774,82.26,-0.2443,0.0798,0.324,1042.3563,0.184682,-387.028498,-387.021124,-387.02018,-387.059809,30.826,-1999.5367207031,-2013.5740970331,-2025.428997061,-1856.558795053 -gdb_82558,CC1C2CC3(COC13)O2,2.7716,1.7706,1.3625,2.5441,74.84,-0.2413,0.073,0.3144,998.1717,0.160172,-422.953116,-422.945863,-422.944919,-422.98441,29.642,-1815.9006044161,-1828.2361763381,-1838.9050843561,-1686.0269492131 -gdb_82559,OC1C2CC3(C2)OCC13,2.7788,1.70413,1.3433,2.5343,74.75,-0.2437,0.0677,0.3114,993.8146,0.1612,-422.955208,-422.948139,-422.947194,-422.986253,29.648,-1817.2133532441,-1829.6643868221,-1840.3326673311,-1687.1834483 -gdb_82560,OC1C2CC3(CCC13)C2,2.68976,1.69264,1.3329,1.2988,82.6,-0.2538,0.0789,0.3327,1037.4455,0.185182,-387.041548,-387.034248,-387.033304,-387.072712,31.138,-2007.725713153,-2021.8095251491,-2033.664425177,-1864.6555436801 -gdb_82561,OC1C2CC3(CCC13)O2,2.82624,1.7296,1.369,0.8801,75,-0.2335,0.0695,0.3031,988.6621,0.16077,-422.968163,-422.960969,-422.960025,-422.999313,30.008,-1825.3427323391,-1837.715327292,-1848.38423531,-1695.37871584 -gdb_82562,OC1C2CC3(COC13)C2,2.74034,1.74286,1.35544,0.653,75.02,-0.2467,0.0723,0.319,988.7273,0.161076,-422.953228,-422.946098,-422.945154,-422.984352,29.628,-1815.9708854241,-1828.383640953,-1839.052548971,-1685.990553691 -gdb_82563,OC1C2CC3(COC13)O2,2.81193,1.80398,1.38605,2.4671,67.63,-0.241,0.0612,0.3022,944.0085,0.136617,-458.876235,-458.869229,-458.868285,-458.90734,28.434,-1631.3238521381,-1642.036685786,-1651.519601794,-1514.4465358341 -gdb_82564,CC1C2CC3(CCC3)C12,3.16686,1.28833,1.12611,0.1806,89.48,-0.2424,0.0827,0.3251,1209.7072,0.206788,-351.117576,-351.109072,-351.108127,-351.150382,34.161,-2191.767200254,-2206.8732244111,-2219.91348894,-2036.612462459 -gdb_82565,CC1C2CC3(CCO3)C12,3.16722,1.37675,1.1832,1.6182,82.65,-0.238,0.0761,0.3141,1139.2586,0.182902,-387.047238,-387.038861,-387.037917,-387.080349,32.544,-2011.2962393631,-2024.7042241661,-2036.559124194,-1869.4478299131 -gdb_82566,CC1C2CC3(COC3)C12,3.18219,1.30546,1.13093,2.0907,81.71,-0.2414,0.0725,0.3139,1161.2862,0.182946,-387.036791,-387.028423,-387.027479,-387.069944,32.346,-2004.7406528401,-2018.1542852241,-2030.009185252,-1862.9185987681 -gdb_82567,CC1C2CC3(COC3)N12,3.17133,1.39206,1.18877,2.714,78.14,-0.2343,0.0698,0.304,1104.9938,0.17128,-403.077559,-403.069422,-403.068478,-403.110206,31.566,-1881.7187684081,-1894.3881751181,-1905.650079141,-1745.9565687491 -gdb_82568,CC1C2N1CC21CCC1,3.6587,1.11112,1.01954,1.5595,86.48,-0.224,0.0776,0.3016,1292.6654,0.194675,-367.161179,-367.152647,-367.151702,-367.194193,33.531,-2070.524303837,-2084.7235774891,-2097.170846013,-1921.877461881 -gdb_82569,CC1C2N1CC21CCO1,4.09788,1.09471,1.02159,2.8123,79.44,-0.2274,0.0763,0.3037,1254.665,0.170747,-403.086687,-403.078327,-403.077383,-403.119866,31.941,-1887.44667056,-1899.9761427631,-1911.238046786,-1752.018305689 -gdb_82570,CC1C2N1CC21COC1,4.06824,1.06089,0.9888,1.2105,78.99,-0.2356,0.0628,0.2984,1272.7179,0.170929,-403.078985,-403.070625,-403.069681,-403.112271,31.673,-1882.613596242,-1895.1430684451,-1906.404972468,-1747.2523748341 -gdb_82571,CC1C2OC3(CCC3)C12,3.24391,1.35148,1.18301,1.4505,82.2,-0.2287,0.0776,0.3063,1143.7391,0.182536,-387.042548,-387.034296,-387.033352,-387.075126,32.773,-2008.3532221531,-2021.839645581,-2033.694545609,-1866.170350406 -gdb_82572,CC1C2OC3(COC3)C12,3.40035,1.33383,1.16403,2.4818,74.7,-0.2405,0.0668,0.3073,1109.2333,0.158588,-422.958849,-422.950718,-422.949774,-422.991692,31.02,-1819.4981135131,-1831.282732533,-1841.951640551,-1690.596469751 -gdb_82573,CN1C2CC3(CCC3)C12,3.14745,1.34879,1.18068,1.1275,85.93,-0.2268,0.0837,0.3105,1155.958,0.194906,-367.150658,-367.14231,-367.141366,-367.183301,33.267,-2063.922281648,-2078.2370169561,-2090.684912989,-1915.042633853 -gdb_82574,CN1C2CC3(CCO3)C12,3.3009,1.39477,1.21068,2.0144,79.22,-0.2228,0.072,0.2948,1101.6807,0.171035,-403.078959,-403.070732,-403.069788,-403.111932,31.651,-1882.597281008,-1895.2102119081,-1906.472115931,-1747.0396492831 -gdb_82575,CN1C2CC3(COC3)C12,3.31649,1.32529,1.1585,1.4129,78.4,-0.2364,0.0695,0.3059,1121.7224,0.171075,-403.069388,-403.061183,-403.060239,-403.10236,31.426,-1876.591392369,-1889.2181284671,-1900.48003249,-1741.033133135 -gdb_82576,OC1C2CC3(CCC3)C12,3.11133,1.36628,1.18836,1.407,82.16,-0.2414,0.0757,0.3172,1130.346,0.183204,-387.043412,-387.035201,-387.034256,-387.075936,32.872,-2008.895389929,-2022.4075412261,-2034.261813745,-1866.678632696 -gdb_82577,OC1C2CC3(CCO3)C12,3.19703,1.46856,1.2463,3.1677,74.73,-0.2414,0.0643,0.3058,1055.6902,0.159816,-422.974762,-422.966903,-422.965959,-423.00729,30.883,-1829.4836642301,-1841.438965698,-1852.107873716,-1700.3843551331 -gdb_82578,OC1C2CC3(COC3)C12,3.26895,1.35521,1.17272,3.3119,74.53,-0.237,0.0655,0.3024,1091.5815,0.159461,-422.96307,-422.955023,-422.954079,-422.995952,30.99,-1822.1468290021,-1833.984158778,-1844.653066796,-1693.2696580911 -gdb_82579,OC1C2OC3(CCC3)C12,3.34908,1.38607,1.21922,1.6901,74.46,-0.2311,0.0629,0.294,1077.6712,0.159319,-422.967064,-422.9593,-422.958356,-422.999187,31.11,-1824.6530999481,-1836.668014771,-1847.336922789,-1695.299649706 -gdb_82580,OC1C2OC3(COC3)C12,3.51339,1.37225,1.20168,2.281,67.08,-0.244,0.0507,0.2947,1041.9428,0.13534,-458.882629,-458.874966,-458.874022,-458.91507,29.394,-1635.3361446841,-1645.636704919,-1655.1196209271,-1519.2971804041 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-gdb_83237,CN1C2COC(C)(C)C12,2.49051,1.60549,1.38073,0.7282,81.56,-0.2174,0.0799,0.2973,1080.7237,0.193556,-404.329311,-404.320223,-404.319279,-404.362156,35.693,-2039.352794262,-2053.202545401,-2065.650441434,-1890.343879613 -gdb_83238,CC1=CC2C(O)C2CC1,2.71882,1.34296,1.17127,1.8055,84.78,-0.2224,0.0147,0.2371,1172.172,0.183743,-387.095032,-387.08649,-387.085546,-387.127862,33.811,-2041.2874045091,-2054.5918503271,-2066.446750355,-1899.2626650301 -gdb_83239,CC1=CC2C(O)C2OC1,2.95014,1.34461,1.21038,2.2549,77.89,-0.2179,0.0137,0.2316,1120.5314,0.159569,-423.010536,-423.002283,-423.001339,-423.043134,32.195,-1851.9321711961,-1863.640234118,-1874.309142136,-1722.8767877291 -gdb_83240,CC1=NC2C(O)C2CO1,2.79394,1.49506,1.40673,2.4217,73.09,-0.2302,0.015,0.2452,1023.7694,0.148218,-439.082595,-439.074449,-439.073504,-439.11506,31.356,-1748.5456708831,-1759.4316970151,-1769.506981519,-1625.7842026861 -gdb_83241,CC1C2CCC(C)=CC12,2.67166,1.28887,1.12624,0.2911,92.31,-0.2174,0.0287,0.2461,1246.8264,0.207151,-351.17028,-351.161323,-351.160379,-351.203535,35.266,-2224.83943459,-2239.6611971701,-2252.702089208,-2069.966448336 -gdb_83242,CC1C2COC(C)=NC12,2.70119,1.44366,1.32252,1.6925,80.3,-0.225,0.0285,0.2535,1098.1234,0.171623,-403.160418,-403.151629,-403.150685,-403.193863,32.877,-1933.7135366391,-1945.9738074811,-1957.235711504,-1798.4520891621 -gdb_83243,CC1C2OCC(C)=CC12,2.84461,1.31545,1.17612,1.2305,85.52,-0.2217,0.0192,0.241,1184.568,0.182655,-387.087335,-387.078487,-387.077543,-387.120596,33.921,-2036.457467736,-2049.5698958,-2061.424795828,-1894.703184636 -gdb_83244,NC1=NC2C(O)C2CO1,2.96906,1.48172,1.29403,2.2337,69.38,-0.2209,0.0438,0.2646,1019.3988,0.13807,-455.143762,-455.135916,-455.134972,-455.175985,30.771,-1638.324342542,-1648.509441121,-1657.992357129,-1521.788391134 -gdb_83245,NC1=NC2C(O)C2OC1,2.97899,1.43895,1.27763,2.9076,70.76,-0.2132,0.0165,0.2297,1034.3146,0.137492,-455.121364,-455.113557,-455.112613,-455.153447,30.849,-1624.26939596,-1634.47896739,-1643.961883398,-1507.645593292 -gdb_83246,NC1C2OCC(N)=NC12,2.86653,1.46461,1.28573,3.925,73.78,-0.2076,0.0192,0.2267,1047.2665,0.15,-435.242943,-435.234691,-435.233746,-435.27547,32.117,-1688.2903741761,-1699.109256845,-1709.184541349,-1565.207621371 -gdb_83247,CC12C(O)C1CCC2O,1.83875,1.75586,1.54711,2.8861,77.27,-0.2444,0.0602,0.3046,1059.8357,0.183057,-424.226253,-424.217256,-424.216312,-424.259224,35.23,-1986.9539102351,-1999.9722119491,-2011.827111977,-1844.761625853 -gdb_83248,CC12C(O)C1OCC2O,1.91109,1.78428,1.62769,2.0896,69.93,-0.2445,0.0726,0.3171,1001.6103,0.159514,-460.142784,-460.13444,-460.133496,-460.175263,32.788,-1798.2431286651,-1809.893460759,-1820.562368777,-1668.857047955 -gdb_83249,CC1C2CCC(C)C12C,1.73496,1.64707,1.44332,0.1103,92.03,-0.2482,0.0783,0.3265,1185.5636,0.229616,-352.370672,-352.360891,-352.359946,-352.404445,38.161,-2350.2445982041,-2366.3263988561,-2380.552655395,-2182.3256998401 -gdb_83250,CC1C2CCC(C)C12O,1.76489,1.65158,1.45468,1.2478,84.62,-0.2432,0.0737,0.3168,1141.3934,0.205833,-388.295357,-388.285794,-388.284849,-388.328948,37.139,-2166.6505250201,-2181.0913896371,-2194.131654166,-2011.7323581181 -gdb_83251,CC1C2CCC(O)C12C,1.75093,1.69623,1.49949,1.3271,85.08,-0.2485,0.0715,0.32,1127.234,0.205832,-388.29572,-388.285988,-388.285044,-388.33013,37.012,-2166.8783107871,-2181.2131263831,-2194.254018421,-2012.4740737561 -gdb_83252,CC1C2CCC(O)C12O,1.80178,1.71123,1.51669,1.6076,77.27,-0.2396,0.0672,0.3068,1075.6932,0.182554,-424.220108,-424.210875,-424.209931,-424.253538,35.706,-1983.0978674301,-1995.9680770201,-2007.822977048,-1841.1936096791 -gdb_83253,CC1C2COC(C)C12C,1.79039,1.74396,1.49735,1.4049,85.31,-0.2419,0.0813,0.3231,1120.3896,0.205658,-388.298058,-388.288685,-388.287741,-388.331267,36.5,-2168.3454268291,-2182.905518156,-2195.946410194,-2013.1875514891 -gdb_83254,CC1C2COC(C)C12O,1.81744,1.74579,1.51486,1.3554,77.95,-0.246,0.0716,0.3176,1076.063,0.181919,-424.22059,-424.211451,-424.210507,-424.253598,35.459,-1983.4003267681,-1996.329522204,-2008.1844222321,-1841.231260219 -gdb_83255,CC1C2OCC(C)C12C,1.77155,1.69464,1.47634,1.5041,84.72,-0.2217,0.0787,0.3003,1134.4069,0.205364,-388.287332,-388.277669,-388.276725,-388.321215,36.708,-2161.614765295,-2175.992879012,-2189.03377105,-2006.879831021 -gdb_83256,CC1C2OCC(C)C12O,1.8043,1.70497,1.48774,1.2616,77.47,-0.2178,0.0709,0.2886,1088.7441,0.181716,-424.210377,-424.20103,-424.200086,-424.243972,35.525,-1976.9915773511,-1989.790250915,-2001.645150943,-1835.190858585 -gdb_83257,CC1C2OCC(O)C12C,1.79171,1.73287,1.59138,1.9206,78.26,-0.2312,0.0659,0.2972,1069.0284,0.181448,-424.211556,-424.202099,-424.201155,-424.24573,35.478,-1977.731410462,-1990.461058036,-2002.3159580641,-1836.294019407 -gdb_83258,CC1C2OCC(O)C12O,1.78798,1.76661,1.55,0.7027,70.2,-0.2292,0.0663,0.2955,1032.0515,0.157849,-460.133394,-460.124159,-460.123215,-460.167355,34.447,-1792.3508191551,-1803.4420407301,-1814.110948748,-1663.894706783 -gdb_83259,CC1CCC2C(O)C12C,1.80484,1.72319,1.48368,1.3116,84.84,-0.2411,0.0704,0.3115,1118.7643,0.206115,-388.298159,-388.28877,-388.287825,-388.331394,36.844,-2168.4088052381,-2182.9588564211,-2195.99912095,-2013.2672451321 -gdb_83260,CC1CCC2C(O)C12O,1.82471,1.73263,1.50063,1.1227,77.48,-0.2418,0.0663,0.3081,1074.1644,0.182378,-424.222128,-424.212987,-424.212043,-424.255157,35.767,-1984.3654356101,-1997.2933760281,-2009.148276056,-1842.2095467501 -gdb_83261,CC1COC2C(O)C12C,1.8682,1.77946,1.50337,1.1112,77.08,-0.2311,0.0753,0.3064,1066.6846,0.181966,-424.213838,-424.204568,-424.203624,-424.247323,35.28,-1979.1633860001,-1992.010377757,-2003.865277785,-1837.293641244 -gdb_83262,CC1COC2C(O)C12O,1.8733,1.79374,1.52603,0.9306,69.87,-0.2301,0.0654,0.2955,1022.5736,0.158118,-460.13594,-460.126873,-460.125929,-460.169323,34.269,-1793.9484570691,-1805.145100156,-1815.814008174,-1665.129644495 -gdb_83263,CC1N2CCC(O)C12C,1.79501,1.74345,1.53746,2.0247,81.45,-0.2164,0.065,0.2814,1091.1969,0.194057,-404.333585,-404.324082,-404.323137,-404.367404,36.233,-2042.0347677281,-2055.624102632,-2068.071371156,-1893.6370468451 -gdb_83264,CC1OCC2C(O)C12C,1.86652,1.8098,1.52998,2.155,77.63,-0.2324,0.0772,0.3095,1057.5136,0.182684,-424.224521,-424.215729,-424.214784,-424.25719,34.63,-1985.8670646471,-1999.014005706,-2010.868278225,-1843.485272547 -gdb_83265,CC1OCC2C(O)C12O,1.87592,1.82754,1.55023,1.009,70.23,-0.2316,0.0677,0.2993,1012.8561,0.158934,-460.146001,-460.137442,-460.136497,-460.178468,33.612,-1800.2618251181,-1811.7772427771,-1822.4455232861,-1670.8682143 -gdb_83266,CC1OCC2N(C)C12C,1.84972,1.81285,1.51086,0.7155,82.15,-0.216,0.0834,0.2994,1084.2966,0.193569,-404.332032,-404.322742,-404.321798,-404.365185,35.775,-2041.0602462511,-2054.783240572,-2067.231136605,-1892.244604374 -gdb_83267,CN1C2CCC(O)C12C,1.85638,1.76381,1.50501,2.4365,81.82,-0.2123,0.0651,0.2774,1084.6614,0.194038,-404.330734,-404.321324,-404.32038,-404.364246,36.152,-2040.245739569,-2053.8934328101,-2066.341328843,-1891.655373423 -gdb_83268,OC1C2CCC(O)C12O,1.84366,1.77907,1.57247,2.4981,69.86,-0.2426,0.0564,0.299,1013.6445,0.159503,-460.149613,-460.140974,-460.140029,-460.182274,33.968,-1802.5283876261,-1813.9936045651,-1824.661885074,-1673.2565135541 -gdb_83269,OC1C2OCC(O)C12O,1.89524,1.82013,1.63393,3.2179,63.03,-0.2237,0.0457,0.2694,960.4436,0.135181,-496.058663,-496.050294,-496.04935,-496.091067,32.442,-1609.1232112271,-1618.980122599,-1628.463038607,-1492.8050054421 -gdb_83270,CC1C2CC(C)COC12,3.01314,1.20487,1.08558,1.2965,85.56,-0.2378,0.0818,0.3196,1264.8551,0.207017,-388.285858,-388.276839,-388.275895,-388.319419,35.06,-2160.6898170291,-2175.4720465421,-2188.51293858,-2005.7528248571 -gdb_83271,CC1C2CC(O)CCN12,2.72148,1.26292,1.15411,1.133,81.78,-0.2122,0.0763,0.2885,1195.5364,0.195679,-404.329178,-404.320364,-404.319419,-404.362276,34.66,-2039.2693355651,-2053.2910241701,-2065.738292694,-1890.4191806931 -gdb_83272,CC1C2CC(O)COC12,2.77532,1.27395,1.1562,0.7802,77.74,-0.2263,0.0694,0.2957,1176.1196,0.183203,-424.207542,-424.198613,-424.197668,-424.241201,34.11,-1975.2125893361,-1988.2735616621,-2000.1278341811,-1833.452031146 -gdb_83273,CC1C2CCC(C)CC12,2.56824,1.23466,1.11899,0.1322,91.96,-0.2533,0.0752,0.3285,1290.9908,0.231112,-352.369028,-352.359778,-352.358834,-352.402519,36.669,-2349.2129734081,-2365.6279813391,-2379.854865387,-2181.117117506 -gdb_83274,CC1C2CCC(C)OC12,2.60087,1.34256,1.18926,1.2444,85.43,-0.2356,0.0784,0.3139,1206.7275,0.206774,-388.292469,-388.283424,-388.28248,-388.325883,35.253,-2164.838279028,-2179.6041933071,-2192.645085345,-2009.809043033 -gdb_83275,CC1C2CCC(O)CC12,2.59461,1.2501,1.12944,1.4529,84.66,-0.2522,0.0711,0.3233,1232.0573,0.207664,-388.293968,-388.284976,-388.284032,-388.327264,35.449,-2165.7789150191,-2180.5780872751,-2193.618979313,-2010.6756329621 -gdb_83276,CC1C2CCC(O)CN12,2.66251,1.29488,1.15813,2.3222,81.43,-0.2099,0.0711,0.281,1189.7746,0.195467,-404.327557,-404.318607,-404.317663,-404.360862,34.794,-2038.2521434761,-2052.1884908571,-2064.63638689,-1889.5318829671 -gdb_83277,CC1C2COC(C)CC12,2.63871,1.32028,1.22971,1.1748,85.22,-0.241,0.0778,0.3188,1193.4369,0.207219,-388.294397,-388.285537,-388.284593,-388.32742,35.019,-2166.0481163801,-2180.930119824,-2193.971011862,-2010.7735243661 -gdb_83278,CC1C2COC(C)CN12,2.67851,1.36975,1.26561,0.4188,82.03,-0.213,0.0866,0.2996,1151.6541,0.195186,-404.328265,-404.319524,-404.31858,-404.361203,34.249,-2038.6964198481,-2052.76391661,-2065.211812643,-1889.745863536 -gdb_83279,CC1C2COC(C)OC12,2.70403,1.41339,1.28694,1.5369,78.4,-0.2445,0.0814,0.3259,1122.9463,0.182909,-424.222232,-424.213544,-424.2126,-424.255221,33.563,-1984.4306965461,-1997.6428985411,-2009.4977985691,-1842.249707326 -gdb_83280,CC1C2OCC(C)OC12,2.76489,1.36661,1.22155,0.8515,78.54,-0.223,0.0801,0.3031,1151.2511,0.182308,-424.205648,-424.196643,-424.195699,-424.239514,33.892,-1974.0240872901,-1987.037368932,-1998.89226896,-1832.393423463 -gdb_83281,CC1CC2C(CO1)N2C,2.79871,1.31494,1.16305,0.9623,82.07,-0.2193,0.0777,0.297,1189.4211,0.1952,-404.321875,-404.313071,-404.312127,-404.354918,34.251,-2034.686637338,-2048.7146010331,-2061.162497066,-1885.8019694711 -gdb_83282,CC1CC2C(O)C2CO1,2.67309,1.40048,1.30616,2.4234,77.56,-0.2283,0.0714,0.2997,1109.4178,0.184225,-424.220594,-424.212339,-424.211394,-424.253043,33.092,-1983.4028368041,-1996.8867501961,-2008.741022715,-1840.882992724 -gdb_83283,CC1CCC2C(O)C2C1,2.61101,1.29919,1.17559,1.3419,84.6,-0.2436,0.0659,0.3094,1210.1033,0.207705,-388.295325,-388.28648,-388.285535,-388.328314,35.254,-2166.6304447321,-2181.5218608111,-2194.56212534,-2011.3345174121 -gdb_83284,CC1CCC2C(O)C2O1,2.63819,1.42428,1.25008,2.0057,77.82,-0.231,0.0746,0.3056,1125.0632,0.183634,-424.218219,-424.209778,-424.208834,-424.250886,33.51,-1981.912502929,-1995.2796996471,-2007.1345996751,-1839.5294558111 -gdb_83285,CC1COC2C(O)C2C1,3.05274,1.25078,1.1261,2.3338,77.79,-0.2321,0.0736,0.3057,1188.9557,0.18374,-424.210958,-424.202466,-424.201522,-424.243995,33.39,-1977.3561600801,-1990.6913538391,-2002.546253867,-1835.205291292 -gdb_83286,CC1COC2C(O)C2O1,2.72448,1.46811,1.29215,2.2068,70.88,-0.2171,0.0632,0.2803,1068.8099,0.159306,-460.127276,-460.118985,-460.118041,-460.159878,32.185,-1788.5117190931,-1800.195309164,-1810.864217182,-1659.20282199 -gdb_83287,CC1OCC2C(O)C2O1,2.79923,1.46216,1.31449,2.4594,70.9,-0.2329,0.0748,0.3077,1061.0338,0.159204,-460.145691,-460.137295,-460.13635,-460.178447,32.266,-1800.0672973281,-1811.684998954,-1822.353279463,-1670.8550366111 -gdb_83288,CN1C2CCC(O)CC12,2.69377,1.28248,1.14689,1.9769,81.5,-0.2151,0.0712,0.2863,1191.0021,0.195686,-404.327328,-404.318468,-404.317523,-404.360525,34.591,-2038.1084439151,-2052.1012671061,-2064.54853563,-1889.320412434 -gdb_83289,OC1C2CC(O)COC12,2.73672,1.35424,1.22988,1.4582,70.5,-0.2243,0.062,0.2863,1094.4889,0.160136,-460.130992,-460.122698,-460.121754,-460.163536,32.516,-1790.8435425371,-1802.525250081,-1813.194158099,-1661.4982499121 -gdb_83290,OC1C2CCC(O)CC12,2.64876,1.3119,1.18642,0.8879,77.48,-0.2469,0.0682,0.3151,1152.5804,0.184239,-424.220724,-424.212162,-424.211218,-424.253459,34.008,-1983.4844129741,-1996.7756811031,-2008.630581131,-1841.1440364681 -gdb_83291,CC1C2CC(CO2)C1=O,2.33782,1.88268,1.46921,2.314,73.96,-0.2378,-0.0163,0.2215,978.2607,0.161049,-423.060099,-423.052486,-423.051542,-423.092034,30.028,-1883.0333997631,-1895.1430684451,-1905.811976463,-1753.5619778291 -gdb_83292,CC1C2CCC(C2)C1=O,2.27879,1.81097,1.42825,2.9074,80.8,-0.2282,-0.0065,0.2216,1031.3622,0.185354,-387.140129,-387.132325,-387.131381,-387.172188,31.457,-2069.5861778821,-2083.3537253421,-2095.20862537,-1927.0776289641 -gdb_83293,CC1C2CCC(O2)C1=O,2.34598,1.83433,1.44541,2.4948,73.42,-0.2302,-0.0169,0.2133,991.6718,0.161141,-423.062278,-423.054631,-423.053687,-423.094331,30.123,-1884.4007418741,-1896.4890752501,-1907.1579832681,-1755.0033660021 -gdb_83294,CC1C2COC(C2)C1=O,2.35013,1.85463,1.45789,3.5865,74.25,-0.226,-0.0174,0.2086,984.7782,0.161097,-423.054921,-423.047317,-423.046373,-423.086858,30.044,-1879.784158161,-1891.8994744241,-1902.5683824421,-1750.313991245 -gdb_83295,CC1C2COC(O2)C1=O,2.41973,1.88744,1.47649,3.1865,66.8,-0.2347,-0.0237,0.211,944.5014,0.137161,-458.982352,-458.974958,-458.974014,-459.014221,28.507,-1697.9132246911,-1708.382584847,-1717.8655008551,-1581.515325263 -gdb_83296,CC1C2OCC(O2)C1=O,2.40939,1.91224,1.49002,1.0755,66.47,-0.2427,-0.0278,0.2149,938.1931,0.136947,-458.985259,-458.977848,-458.976904,-459.017132,28.554,-1699.7373933541,-1710.1960858571,-1719.679001865,-1583.342003962 -gdb_83297,CC1N2CCC(C2)C1=O,2.31066,1.89083,1.46217,2.1022,77.16,-0.2136,-0.012,0.2016,995.1993,0.173771,-403.169811,-403.162149,-403.161205,-403.201785,30.606,-1939.607728676,-1952.5752021611,-1963.837106184,-1803.42321546 -gdb_83298,CN1C2CCC(C2)C1=O,2.44703,1.81806,1.43565,3.7223,78.38,-0.227,0.0366,0.2636,1005.1043,0.174436,-403.205168,-403.197452,-403.196508,-403.237206,30.363,-1961.7945643891,-1974.7281523881,-1985.990056411,-1825.6502117491 -gdb_83299,CN1C2COC(C2)C1=O,2.53923,1.84338,1.4551,4.2972,71.67,-0.2299,0.022,0.2518,962.2363,0.150126,-439.118058,-439.110557,-439.109613,-439.149982,28.947,-1770.7990225501,-1782.089791987,-1792.165704,-1647.698071984 -gdb_83300,OC1C2CC(CO2)C1=O,2.43971,1.88861,1.50658,2.7798,66.94,-0.2473,-0.0307,0.2165,926.8771,0.137559,-458.979162,-458.971903,-458.970959,-459.010805,28.598,-1695.9114709811,-1706.465544852,-1715.94846086,-1579.3717545191 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-gdb_83305,OC1C2COC(O2)C1=O,2.49531,1.93253,1.53467,1.7633,59.86,-0.2453,-0.0389,0.2064,884.8665,0.113753,-494.905042,-494.898026,-494.897082,-494.936516,27.042,-1513.0672710521,-1521.9960966131,-1530.2930206111,-1409.536443669 -gdb_83306,OC1C2OCC(O2)C1=O,2.51159,1.91972,1.52644,1.3753,59.6,-0.2537,-0.0422,0.2115,887.4466,0.11333,-494.903417,-494.896305,-494.895361,-494.935097,27.189,-1512.0475689271,-1520.916153624,-1529.213077622,-1408.646008398 -gdb_83307,CC1C2C(CCN12)C=O,3.04148,1.1481,1.05619,2.528,79.11,-0.2322,-0.0229,0.2092,1226.4464,0.171132,-403.13869,-403.129908,-403.128963,-403.172844,32.399,-1920.0790210871,-1932.3436844921,-1943.604961006,-1785.2624774911 -gdb_83308,CC1C2CCC(C=O)C12,2.36908,1.48931,1.25505,2.5594,81.56,-0.243,-0.0157,0.2273,1118.0478,0.183142,-387.103184,-387.094363,-387.093419,-387.136975,33.11,-2046.4028578771,-2059.5322286841,-2071.387128712,-1904.9811545471 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-gdb_83345,OC1C2OCC1(O)C2O,2.21168,1.67656,1.54587,2.6938,62.78,-0.2348,0.043,0.2777,961.4667,0.135861,-496.05928,-496.051255,-496.05031,-496.091187,31.862,-1609.5103842801,-1619.5831587481,-1629.065447247,-1492.8803065221 -gdb_83346,CC12CCC(C=C1)C2O,2.16826,1.92813,1.55558,1.6171,81.59,-0.2451,0.0111,0.2562,999.0293,0.184548,-387.106361,-387.098473,-387.097529,-387.1379,32.928,-2048.3964539701,-2062.1112906741,-2073.966190702,-1905.5616003721 -gdb_83347,CC12COC(C=C1)C2O,2.21289,1.97635,1.58831,1.8069,74.52,-0.2344,-0.0044,0.2299,952.6489,0.160359,-423.022562,-423.014897,-423.013953,-423.053983,31.463,-1859.4785944301,-1871.5556326441,-1882.224540662,-1729.68463287 -gdb_83348,CC12OCC(C=C1)C2O,2.16481,2.04576,1.60366,1.6371,74.82,-0.2324,-0.0022,0.2302,949.1397,0.160148,-423.026368,-423.018688,-423.017744,-423.057791,31.575,-1861.8668936841,-1873.934519263,-1884.603427281,-1732.074187142 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-gdb_83353,CC1C2OCC1(O)C=C2,2.18807,2.03713,1.58819,1.3513,74.28,-0.2412,0.0064,0.2476,947.6633,0.15975,-423.019663,-423.011755,-423.010811,-423.051365,31.985,-1857.6594458391,-1869.583999366,-1880.252907384,-1728.041814308 -gdb_83354,OC1C2CCC1(O)C=C2,2.20895,2.00737,1.60232,1.7068,74.13,-0.2404,0.0182,0.2585,939.3483,0.16081,-423.032072,-423.024328,-423.023384,-423.063512,31.939,-1865.4462050201,-1877.4736700231,-1888.142578041,-1735.664166131 -gdb_83355,OC1C2OCC1(O)C=C2,2.2174,2.09171,1.62025,2.4476,67.28,-0.2464,-0.0017,0.2447,898.4276,0.136679,-458.947026,-458.939597,-458.938652,-458.978275,30.329,-1675.7458417571,-1686.193239098,-1695.675527597,-1558.958886749 -gdb_83356,CC12CCC(CC1)C2O,2.06192,1.85067,1.5039,1.5082,83.18,-0.247,0.0613,0.3083,1052.8873,0.208192,-388.320244,-388.311736,-388.310792,-388.352505,34.704,-2182.2673415031,-2197.3702281151,-2210.411120153,-2026.5145876311 -gdb_83357,CC12CCC(CO1)C2O,2.16442,1.92363,1.5539,1.4276,76.51,-0.2404,0.0729,0.3133,996.7382,0.18448,-424.246519,-424.238494,-424.23755,-424.278324,32.848,-1999.671007629,-2013.2992480911,-2025.154148119,-1856.7470477531 -gdb_83358,CC12CCC(OC1)C2O,2.12529,1.93573,1.52779,1.4512,76.29,-0.2415,0.0761,0.3176,1002.1344,0.184533,-424.243642,-424.235606,-424.234662,-424.275478,32.792,-1997.8656642361,-2011.4870020991,-2023.3419021271,-1854.9611571391 -gdb_83359,CC12COC(CO1)C2O,2.20276,1.97226,1.58914,2.0216,70.11,-0.2398,0.0589,0.2986,951.8443,0.159835,-460.160745,-460.152741,-460.151797,-460.19261,31.73,-1809.5138178141,-1821.3775029681,-1832.046410986,-1679.742446578 -gdb_83360,CC12COC(OC1)C2O,2.17415,1.98787,1.56268,1.7261,69.04,-0.2498,0.073,0.3227,954.5455,0.160818,-460.168846,-460.161119,-460.160175,-460.200481,31.053,-1814.5972682231,-1826.6347733701,-1837.303681388,-1684.681569917 -gdb_83361,CC12OCC(CO1)C2O,2.17031,2.0427,1.60665,1.3539,69.51,-0.2482,0.0766,0.3248,944.9432,0.16042,-460.174423,-460.166665,-460.165721,-460.206082,31.249,-1818.0968859161,-1830.1149382841,-1840.7838463021,-1688.196247826 -gdb_83362,CC1C2CCC1(C)CC2,2.01138,1.82975,1.47663,0.0829,90.61,-0.2791,0.0738,0.3529,1103.4808,0.231981,-352.393836,-352.385226,-352.384282,-352.426097,35.671,-2364.7802166801,-2381.5968303711,-2395.823714419,-2195.9125247081 -gdb_83363,CC1C2CCC1(C)CO2,2.05407,1.87722,1.50636,1.6655,83.61,-0.2333,0.0722,0.3055,1055.4044,0.207928,-388.314852,-388.306482,-388.305538,-388.346942,34.192,-2178.883812975,-2194.0732958291,-2207.114187867,-2023.0237550641 -gdb_83364,CC1C2CCC1(C)OC2,2.02292,1.9313,1.52196,1.5229,83.88,-0.2319,0.0773,0.3091,1051.5647,0.20756,-388.318299,-388.309845,-388.308901,-388.350511,34.387,-2181.0468364981,-2196.1836085961,-2209.224500634,-2025.2633346851 -gdb_83365,CC1C2CCC1(O)CC2,2.05227,1.85359,1.50445,1.2334,83.31,-0.2514,0.0732,0.3246,1053.3883,0.208328,-388.320077,-388.311651,-388.310707,-388.352229,34.624,-2182.1625475001,-2197.3168898501,-2210.357781888,-2026.3413951471 -gdb_83366,CC1C2CCC1(O)CO2,2.09742,1.89791,1.5345,1.6099,76.4,-0.2378,0.0623,0.3001,1006.112,0.184145,-424.23909,-424.230881,-424.229937,-424.271117,33.174,-1995.009243268,-2008.5220220741,-2020.376922102,-1852.2245903901 -gdb_83367,CC1C2COC1(C)CO2,2.14564,1.94035,1.55545,1.4601,76.9,-0.2391,0.0765,0.3156,1001.8935,0.183483,-424.238309,-424.230095,-424.22915,-424.270357,32.885,-1994.5191587391,-2008.0288,-2019.883072519,-1851.74768355 -gdb_83368,CC1C2COC1(C)OC2,2.10419,2.00834,1.5756,2.2271,76.83,-0.2427,0.0821,0.3248,997.4806,0.18365,-424.248553,-424.240386,-424.239442,-424.280586,32.733,-2000.9473609351,-2014.486495119,-2026.341395147,-1858.1664731111 -gdb_83369,CC1C2OCC1(C)CO2,2.11203,1.94456,1.53358,2.5793,76.32,-0.2463,0.0721,0.3184,1007.4555,0.183892,-424.242919,-424.234717,-424.233773,-424.275053,32.618,-1997.411975229,-2010.929146598,-2022.784046626,-1854.694465814 -gdb_83370,CC1C2OCC1(O)CO2,2.15534,1.96894,1.56179,1.8904,69.24,-0.2506,0.0504,0.301,958.6579,0.16028,-460.164663,-460.156728,-460.155783,-460.196547,31.481,-1811.9723980761,-1823.879381351,-1834.54766186,-1682.2129495111 -gdb_83371,OC1C2CCC1(O)CC2,2.11578,1.90391,1.53399,2.2268,76.06,-0.2455,0.0645,0.31,998.5953,0.184936,-424.248231,-424.240133,-424.239189,-424.280092,33.273,-2000.745303037,-2014.3277353421,-2026.18263537,-1857.8564836651 -gdb_83372,OC1C2CCC1(O)CO2,2.16786,1.94251,1.56814,2.2996,69.23,-0.2434,0.0525,0.296,951.4717,0.160798,-460.165561,-460.157693,-460.156749,-460.197264,31.774,-1812.5359011581,-1824.484927536,-1835.153835554,-1682.6628734641 -gdb_83373,OC1C2OCC1(O)CO2,2.20334,2.03128,1.59038,1.0436,61.8,-0.2505,0.0578,0.3083,905.3916,0.137329,-496.091425,-496.084063,-496.083119,-496.122738,29.729,-1629.6816610851,-1640.17047402,-1649.653390028,-1512.6788429811 -gdb_83374,CC1C2CCC11CCC21,2.538,1.67331,1.48586,0.0978,89.06,-0.245,0.0902,0.3351,1053.9865,0.208842,-351.112328,-351.104733,-351.103788,-351.143641,32.515,-2188.474033022,-2204.1504628601,-2217.190727389,-2032.3824242901 -gdb_83375,CC1C2CCC11COC21,2.60502,1.71304,1.50744,1.8192,81.5,-0.2452,0.068,0.3132,1005.4048,0.184975,-387.028678,-387.021349,-387.020405,-387.05984,30.817,-1999.6496723231,-2013.7152865581,-2025.570186586,-1856.5782478321 -gdb_83376,CC1C2CCC11OCC21,2.59417,1.71919,1.51748,1.6481,81.29,-0.2349,0.0766,0.3116,1004.587,0.184995,-387.026507,-387.019181,-387.018237,-387.057662,30.929,-1998.287350284,-2012.3548470461,-2024.209747074,-1855.2115332301 -gdb_83377,CC1C2COC11CCC21,2.64589,1.71678,1.53898,1.3992,81.87,-0.2249,0.0756,0.3005,1001.126,0.184467,-387.02471,-387.017301,-387.016357,-387.055948,31.194,-1997.1597166111,-2011.175130126,-2023.030030154,-1854.135982804 -gdb_83378,CC1C2COC11COC21,2.71563,1.75392,1.55718,1.073,74.43,-0.238,0.0488,0.2868,954.8328,0.160316,-422.935714,-422.928521,-422.927577,-422.966869,29.622,-1804.9806927981,-1817.35391526,-1828.022823278,-1675.019813844 -gdb_83379,CC1C2OCC11CCC21,2.66607,1.69461,1.50108,1.835,81.89,-0.2372,0.083,0.3202,1008.7533,0.184665,-387.028042,-387.020626,-387.019682,-387.059308,31.111,-1999.2505765991,-2013.261597551,-2025.116497579,-1856.244413044 -gdb_83380,CC1C2OCC11COC21,2.73109,1.73827,1.52062,1.6455,74.46,-0.2425,0.0597,0.3022,961.2363,0.160736,-422.942092,-422.93493,-422.933986,-422.973232,29.418,-1808.9829452001,-1821.375620441,-1832.044528459,-1679.012653611 -gdb_83381,CC1C2OCC11OCC21,2.72521,1.74176,1.53192,1.213,74.31,-0.2446,0.0604,0.305,960.3208,0.160699,-422.938977,-422.931823,-422.930879,-422.970083,29.564,-1807.0282546651,-1819.425949978,-1830.094857996,-1677.03662777 -gdb_83382,CC1N2CCC11OCC21,2.69657,1.72989,1.55243,0.6705,77.63,-0.2172,0.0585,0.2757,975.2903,0.173213,-403.048144,-403.040926,-403.039982,-403.079217,30.282,-1863.260591173,-1876.5066786541,-1887.768582677,-1726.5106923481 -gdb_83383,CN1C2CCC11COC21,2.60515,1.91914,1.58021,1.1614,78.68,-0.2041,0.0645,0.2686,949.9914,0.172681,-403.056011,-403.048772,-403.047828,-403.087025,30.258,-1868.1972044761,-1881.430114268,-1892.692018291,-1731.41028262 -gdb_83384,OC1C2CCC11CCC21,2.62089,1.68328,1.51417,1.5507,81.48,-0.2453,0.069,0.3143,1002.4411,0.185436,-387.040655,-387.033305,-387.032361,-387.071749,31.306,-2007.1653476161,-2021.2177841621,-2033.07268419,-1864.051252513 -gdb_83385,OC1C2CCC11CCN21,2.69747,1.7265,1.55535,1.875,78.66,-0.2097,0.0727,0.2824,970.5841,0.173073,-403.08054,-403.073152,-403.072208,-403.111733,30.842,-1883.5893727371,-1896.7287836881,-1907.990687711,-1746.914774992 -gdb_83386,OC1C2CCC11COC21,2.73511,1.72227,1.54897,1.2191,74.27,-0.2459,0.0648,0.3107,949.8217,0.161338,-422.956691,-422.949508,-422.948564,-422.987769,29.722,-1818.143949091,-1830.5234466431,-1841.192354661,-1688.134751944 -gdb_83387,OC1C2CCC11OCC21,2.72692,1.72571,1.55859,2.6155,74.05,-0.2364,0.0722,0.3085,949.6657,0.161245,-422.9538,-422.946625,-422.94568,-422.98484,29.866,-1816.3298205721,-1828.7143381961,-1839.382618705,-1686.2967780831 -gdb_83388,OC1C2COC11CCC21,2.737,1.73041,1.57297,2.7311,74.8,-0.2225,0.0653,0.2878,950.452,0.160731,-422.948863,-422.941644,-422.940699,-422.979924,30.105,-1813.2318086391,-1825.588715867,-1836.256996376,-1683.211943839 -gdb_83389,OC1C2COC11COC21,2.81293,1.7696,1.59339,1.7363,67.37,-0.2349,0.0458,0.2808,903.544,0.136633,-458.859647,-458.85261,-458.851666,-458.890706,28.529,-1620.9147328461,-1631.608113715,-1641.091029723,-1504.0085511281 -gdb_83390,OC1C2OCC11CCC21,2.81116,1.69221,1.53681,1.7994,74.37,-0.2443,0.0766,0.3209,955.1132,0.161659,-422.957673,-422.950765,-422.94982,-422.988442,29.419,-1818.7601629291,-1831.312225456,-1841.980505965,-1688.557065501 -gdb_83391,OC1C2OCC11COC21,2.88222,1.73739,1.55747,1.5242,67.05,-0.2532,0.0506,0.3038,907.4014,0.137736,-458.870378,-458.863727,-458.862783,-458.901014,27.728,-1627.6485319251,-1638.584131268,-1648.067047276,-1510.4769139 -gdb_83392,OC1C2OCC11OCC21,2.87893,1.73443,1.56636,1.8961,66.72,-0.2354,0.0542,0.2896,907.8522,0.13761,-458.866524,-458.85987,-458.858926,-458.897125,27.925,-1625.2301122391,-1636.163829055,-1645.646745063,-1508.036531399 -gdb_83393,CC(=O)C12CCC1C2O,2.64938,1.32616,1.13081,2.5486,76.88,-0.2379,-0.0134,0.2245,1164.3069,0.157621,-423.017683,-423.008517,-423.007573,-423.051813,33.968,-1856.416978019,-1867.552125224,-1878.221033242,-1728.32293834 -gdb_83394,CC(=O)C12COC1C2O,2.80509,1.31182,1.11966,2.5251,69.63,-0.2431,-0.0227,0.2204,1129.8409,0.133697,-458.930828,-458.922052,-458.921108,-458.964769,32.063,-1665.5814509751,-1675.183593693,-1684.666509701,-1550.483750195 -gdb_83395,CC(=O)C12OCC1C2O,2.73197,1.37095,1.17341,2.6693,69.7,-0.2413,-0.0274,0.2139,1103.6648,0.13362,-458.932946,-458.924171,-458.923227,-458.966774,32.149,-1666.9105150371,-1676.513285264,-1685.996201272,-1551.74190574 -gdb_83396,CC1C2CCC12C(C)=O,2.53878,1.32503,1.11044,2.7636,84.36,-0.2347,-0.0097,0.225,1219.7941,0.181279,-387.093354,-387.08395,-387.083006,-387.127661,35.18,-2040.234444407,-2052.9979774671,-2064.852877495,-1899.1365357211 -gdb_83397,CC1C2CCC12C(N)=O,2.58436,1.33085,1.13137,3.3007,80.32,-0.2387,0.0267,0.2654,1183.0698,0.171279,-403.163952,-403.154865,-403.153921,-403.197595,34.668,-1935.9311534451,-1948.0044266051,-1959.266330628,-1800.7939527501 -gdb_83398,CC1C2C[NH2+]C12C([O-])=O,2.65388,1.4056,1.12896,5.0236,72.59,-0.2508,0.004,0.2548,1127.467,0.148516,-439.086025,-439.077712,-439.076768,-439.119014,31.416,-1750.6980267531,-1761.4792588821,-1771.555170895,-1628.265373272 -gdb_83399,CC1C2COC12C(C)=O,2.62759,1.37653,1.14964,2.2255,77.4,-0.2371,-0.0206,0.2165,1158.8509,0.156936,-423.010523,-423.001306,-423.000362,-423.044755,33.715,-1851.924013579,-1863.027157825,-1873.696065843,-1723.893979818 -gdb_83400,CC1C2COC12C(N)=O,2.67775,1.40223,1.16013,2.6313,73.21,-0.2391,0.0169,0.2561,1122.2444,0.14704,-439.083666,-439.074757,-439.073813,-439.11723,33.172,-1749.2177330221,-1759.624969787,-1769.7008818,-1627.1458972161 -gdb_83401,CC1C2[NH2+]CC12C([O-])=O,2.6375,1.3758,1.118,13.0534,73.45,-0.1782,-0.0184,0.1598,1137.1774,0.14803,-439.021902,-439.013306,-439.012362,-439.055475,31.813,-1710.4602671461,-1721.0639142281,-1731.139826241,-1588.3940789211 -gdb_83402,CC1C2OCC12C(C)=O,2.65923,1.3368,1.09491,1.8567,77.09,-0.2419,-0.019,0.2229,1182.11,0.157142,-423.007951,-422.998793,-422.997849,-423.042081,33.586,-1850.3100604311,-1861.450227708,-1872.119135726,-1722.216020752 -gdb_83403,CC1C2OCC12C(N)=O,2.71144,1.33896,1.11607,2.9651,73,-0.244,0.0172,0.2612,1145.9135,0.14697,-439.077929,-439.068978,-439.068033,-439.111663,33.198,-1745.6177138891,-1755.9985952761,-1766.07387978,-1623.6525546131 -gdb_83404,CC1N2CCC12C(C)=O,2.67758,1.33244,1.11841,3.8487,80.6,-0.2308,-0.0232,0.2076,1193.4022,0.169576,-403.126904,-403.11771,-403.116766,-403.160973,34.33,-1912.6832000131,-1924.68932971,-1935.951233733,-1777.813318152 -gdb_83405,CC1N2CCC12C(N)=O,2.71082,1.28887,1.21018,2.5972,75.99,-0.2346,0.0207,0.2553,1144.2803,0.159869,-419.202078,-419.193278,-419.192333,-419.2355,33.513,-1811.251390235,-1822.6155782251,-1833.283858734,-1682.3528840181 -gdb_83406,CN1C2CCC12C(C)=O,2.58635,1.40473,1.12892,2.8311,80.8,-0.2342,-0.0158,0.2184,1172.2307,0.169313,-403.127435,-403.118159,-403.117215,-403.161632,34.355,-1913.016407292,-1924.9710812511,-1936.232985274,-1778.226846583 -gdb_83407,CN1C2CCC12C(N)=O,2.66216,1.4331,1.13258,3.2447,76.73,-0.2351,0.0199,0.2551,1136.6669,0.159298,-419.200936,-419.191965,-419.191021,-419.234547,33.815,-1810.5347749571,-1821.791658908,-1832.460566926,-1681.7548679411 -gdb_83408,NC(=O)C12CCC1C2O,2.70363,1.3347,1.14931,2.5935,72.9,-0.2414,0.0229,0.2643,1127.8633,0.14769,-439.088572,-439.079747,-439.078802,-439.121996,33.422,-1752.296292176,-1762.7562396971,-1772.831524201,-1630.1366051101 -gdb_83409,NC(=O)C12COC1C2O,2.87231,1.32082,1.13392,3.2877,65.52,-0.2457,0.0114,0.2571,1094.1676,0.123702,-475.000698,-474.992246,-474.991302,-475.033983,31.561,-1560.8213334611,-1569.7376088421,-1578.627528845,-1451.689360744 -gdb_83410,NC(=O)C12OCC1C2O,2.79223,1.39903,1.18014,3.574,65.54,-0.2435,0.0093,0.2529,1067.5538,0.123622,-475.005921,-474.997403,-474.996458,-475.039123,31.72,-1564.0988129681,-1572.973672755,-1581.862965249,-1454.914757004 -gdb_83411,[NH3+]C1C2CCC12C([O-])=O,2.59971,1.38555,1.1262,14.4849,74.14,-0.1651,-0.0331,0.1319,1127.5849,0.148283,-439.010501,-439.001786,-439.000842,-439.044185,32.142,-1703.3060370371,-1713.8350105481,-1723.910922561,-1581.3095023111 -gdb_83412,NC1C2C[NH2+]C12C([O-])=O,2.74762,1.40455,1.14557,4.8898,69.02,-0.2492,0.0053,0.2545,1093.413,0.138077,-455.132894,-455.124832,-455.123888,-455.16556,30.726,-1631.5045747301,-1641.5541313651,-1651.037047373,-1515.246609809 -gdb_83413,[NH3+]C1C2COC12C([O-])=O,2.74893,1.41511,1.17847,5.1509,65.25,-0.2448,-0.0077,0.2371,1067.7125,0.124546,-475.002975,-474.994846,-474.993902,-475.035824,30.52,-1562.2501714541,-1571.3691322421,-1580.2590522451,-1452.8446048131 -gdb_83414,NC1C2[NH2+]CC12C([O-])=O,2.82857,1.36464,1.12906,12.7522,69.59,-0.1769,-0.0013,0.1756,1100.6868,0.137948,-455.075486,-455.067298,-455.066354,-455.108607,30.74,-1595.4805380581,-1605.4510285591,-1614.933944567,-1479.5080897321 -gdb_83415,[NH3+]C1C2OCC12C([O-])=O,2.91668,1.36354,1.11592,13.4843,65.99,-0.1761,-0.0265,0.1496,1084.2963,0.12479,-474.932105,-474.924089,-474.923144,-474.965105,29.751,-1517.7786086241,-1526.9684779291,-1535.8577704231,-1408.4677958421 -gdb_83416,OC1C2C[NH2+]C12C([O-])=O,2.78291,1.39864,1.14028,3.9097,65.45,-0.2508,-0.0003,0.2505,1075.5517,0.12523,-475.010133,-475.002193,-475.001249,-475.042751,29.984,-1566.7418808761,-1575.9794408651,-1584.869360868,-1457.191359656 -gdb_83417,OC1C2[NH2+]CC12C([O-])=O,2.85445,1.35811,1.12704,12.1476,65.73,-0.1807,-0.0137,0.1671,1083.3184,0.124915,-474.950112,-474.94191,-474.940966,-474.98338,30.262,-1529.0781631871,-1538.1513158181,-1547.041235821,-1419.9355228171 -gdb_83418,CC1C2CCC12C1CC1,2.86652,1.21598,1.06013,0.1894,90.25,-0.2261,0.089,0.3151,1280.1119,0.206376,-351.116342,-351.10743,-351.106486,-351.149911,35.086,-2190.992854148,-2205.8428546331,-2218.883746671,-2036.31690572 -gdb_83419,CC1C2CCC12C1CO1,2.77178,1.29545,1.11205,1.5566,82.91,-0.2416,0.0817,0.3233,1202.5121,0.182609,-387.040792,-387.032156,-387.031212,-387.074128,33.207,-2007.2513163491,-2020.4967763211,-2032.351676349,-1865.544096424 -gdb_83420,CC1C2CCC12N1CC1,2.85149,1.34451,1.12767,1.0949,86.71,-0.2083,0.0883,0.2966,1199.9211,0.194417,-367.151764,-367.143028,-367.142084,-367.18492,34.178,-2064.6163066021,-2078.6875684181,-2091.135464451,-1916.0585709241 -gdb_83421,CC1C2COC12C1CC1,3.02602,1.27481,1.12578,1.4349,83.35,-0.2224,0.0765,0.2989,1201.7874,0.182415,-387.03773,-387.029079,-387.028135,-387.071005,33.462,-2005.3298837911,-2018.5659311281,-2030.420831156,-1863.5843858171 -gdb_83422,CC1C2COC12C1CN1,3.05893,1.28983,1.13686,2.4937,79.65,-0.2271,0.0637,0.2908,1170.1987,0.171431,-403.077952,-403.069466,-403.068522,-403.111179,32.381,-1881.965379445,-1894.415785514,-1905.677689537,-1746.567135006 -gdb_83423,CC1C2COC12C1CO1,2.84465,1.3379,1.14958,0.4921,75.71,-0.2347,0.0587,0.2935,1145.0077,0.158442,-422.95774,-422.949311,-422.948367,-422.991057,31.696,-1818.8022060321,-1830.3998273701,-1841.0687353881,-1690.198001536 -gdb_83424,CC1C2OCC12C1CC1,3.01331,1.21205,1.05884,1.8027,82.77,-0.2259,0.0746,0.3006,1241.9962,0.182299,-387.031298,-387.022586,-387.021642,-387.065027,33.472,-2001.293745903,-2014.491515191,-2026.346415219,-1859.833137015 -gdb_83425,CC1C2OCC12C1CO1,2.90562,1.29096,1.10667,1.9227,75.44,-0.2345,0.0659,0.3004,1163.2802,0.158553,-422.95538,-422.947005,-422.94606,-422.98858,31.579,-1817.3212847921,-1828.952791616,-1839.621072125,-1688.643661743 -gdb_83426,CC1C2OCC12N1CC1,2.99809,1.34005,1.12353,1.7419,79.29,-0.2116,0.0777,0.2893,1163.1491,0.170334,-403.065308,-403.056791,-403.055846,-403.098449,32.594,-1874.0311556491,-1886.462108939,-1897.723385453,-1738.5789454361 -gdb_83427,CC1N2CCC12C1CN1,3.0856,1.22574,1.08024,2.1021,82.89,-0.2243,0.0634,0.2877,1221.5851,0.183716,-383.195361,-383.186748,-383.185804,-383.228882,33.203,-1943.369645131,-1956.6289103011,-1968.483810329,-1801.418324205 -gdb_83428,CC1N2CCC12C1CO1,2.8905,1.30444,1.12634,3.0814,79.13,-0.2256,0.0688,0.2944,1175.1162,0.170737,-403.07852,-403.06997,-403.069025,-403.111886,32.486,-1882.3218045571,-1894.7320500501,-1905.993326564,-1747.0107838691 -gdb_83429,CN1C2CCC12C1CN1,2.90351,1.33593,1.16451,2.537,83.14,-0.2298,0.0824,0.3122,1165.1336,0.183603,-383.1964,-383.187814,-383.18687,-383.22961,33.051,-1944.021626982,-1957.2978348951,-1969.152734923,-1801.875150757 -gdb_83430,CN1C2CCC12C1CO1,3.0175,1.26684,1.09995,2.0949,79.91,-0.2382,0.0753,0.3135,1188.6184,0.170487,-403.074518,-403.065975,-403.065031,-403.10799,32.481,-1879.8105135391,-1892.225151595,-1903.487055618,-1744.566008805 -gdb_83431,OC1C2CCC12C1CC1,2.9987,1.21882,1.07909,1.3036,82.96,-0.2293,0.0767,0.306,1222.4715,0.182842,-387.041771,-387.033135,-387.032191,-387.075117,33.809,-2007.86564766,-2021.111107632,-2032.96600766,-1866.1647028251 -gdb_83432,OC1C2CCC12C1CN1,2.89033,1.2749,1.12235,1.82,79.35,-0.2319,0.0697,0.3016,1174.582,0.171814,-403.082154,-403.073675,-403.072731,-403.115565,32.719,-1884.6021722631,-1897.056970895,-1908.318874918,-1749.31938948 -gdb_83433,OC1C2CCC12C1CO1,2.9266,1.29624,1.13454,0.9633,75.75,-0.2422,0.0722,0.3143,1147.5458,0.159064,-422.966114,-422.957755,-422.956811,-422.999193,31.951,-1824.0569663981,-1835.6985133661,-1846.367421384,-1695.3034147601 -gdb_83434,OC1C2CCC12N1CC1,2.98511,1.33854,1.13797,1.4317,79.27,-0.2114,0.076,0.2874,1147.7843,0.171073,-403.077066,-403.068659,-403.067715,-403.109874,32.841,-1881.4094064711,-1893.9093857511,-1905.171289774,-1745.7482357611 -gdb_83435,OC1C2COC12C1CC1,3.1447,1.28007,1.14622,1.7261,75.51,-0.2295,0.06,0.2895,1143.6115,0.159118,-422.961622,-422.953398,-422.952454,-422.99454,31.928,-1821.23819597,-1832.964456653,-1843.633364671,-1692.383615383 -gdb_83436,OC1C2COC12C1CN1,3.18203,1.2943,1.15651,2.4187,71.86,-0.235,0.0458,0.2808,1112.9291,0.148116,-439.00115,-438.993094,-438.99215,-439.033933,30.869,-1697.4382003781,-1708.38070232,-1718.456614333,-1574.876280043 -gdb_83437,OC1C2COC12C1CO1,3.00525,1.33549,1.17404,1.519,68.21,-0.2401,0.0442,0.2843,1089.6437,0.135208,-458.88114,-458.873169,-458.872225,-458.913995,30.092,-1634.4017837831,-1644.5090712461,-1653.9919872541,-1518.622608229 -gdb_83438,OC1C2OCC12C1CC1,3.2219,1.19841,1.07134,1.849,75.07,-0.2333,0.0581,0.2913,1189.0919,0.159095,-422.955162,-422.946932,-422.945988,-422.988291,31.864,-1817.18448783,-1828.906983459,-1839.575891477,-1688.462311642 -gdb_83439,OC1C2OCC12C1CN1,3.06021,1.26192,1.10844,0.8154,71.33,-0.2395,0.0536,0.2931,1139.5394,0.147976,-438.995544,-438.987434,-438.98649,-439.028735,30.855,-1693.9203849241,-1704.82900138,-1714.904913393,-1571.614488261 -gdb_83440,OC1C2OCC12C1CO1,3.10183,1.28507,1.12248,1.9927,67.94,-0.2411,0.0509,0.292,1111.1145,0.135217,-458.878794,-458.870837,-458.869893,-458.911638,30.041,-1632.9296476691,-1643.045720258,-1652.528636266,-1517.143569516 -gdb_83441,OC1C2OCC12N1CC1,3.1691,1.33207,1.12981,2.3793,71.7,-0.2211,0.0563,0.2773,1112.6899,0.147039,-438.98864,-438.980554,-438.97961,-439.021402,31.07,-1689.588062788,-1700.51173946,-1710.587651473,-1567.012964764 -gdb_83442,CC1C2CCC12CC#C,2.72486,1.16084,1.02126,0.6609,88.11,-0.2457,0.053,0.2987,1286.1803,0.181347,-349.896955,-349.887654,-349.88671,-349.931104,35.628,-2053.668157079,-2066.4969510751,-2078.351851103,-1912.7271256431 -gdb_83443,CC1C2CCC12CC#N,2.74444,1.16283,1.02016,4.0195,83.16,-0.2648,0.0332,0.298,1259.9095,0.171239,-366.006037,-365.997141,-365.996197,-366.03997,33.467,-1973.5139224731,-1985.7076773611,-1996.969581384,-1838.8147230601 -gdb_83444,CC1C2COC12CC#C,2.86891,1.20792,1.03664,1.2259,80.59,-0.234,0.0483,0.2823,1228.7154,0.157191,-385.81619,-385.807111,-385.806166,-385.850195,34.095,-1866.6541598451,-1877.8445278421,-1888.512808351,-1738.737705213 -gdb_83445,CC1C2COC12CC#N,2.81683,1.2183,1.05896,5.0251,76.12,-0.25,0.0267,0.2767,1195.8452,0.146971,-401.922487,-401.913774,-401.91283,-401.956382,31.999,-1784.7523126741,-1795.283168712,-1805.359080725,-1663.144206019 -gdb_83446,CC1C2OCC12CC#C,2.83518,1.15544,1.01924,1.3092,80.55,-0.2337,0.0452,0.2789,1247.6328,0.157272,-385.811608,-385.802533,-385.801589,-385.84574,34.009,-1863.778913607,-1874.97179164,-1885.640699658,-1735.942152618 -gdb_83447,CC1C2OCC12CC#N,2.85778,1.15688,1.01552,3.0095,75.76,-0.2486,0.0246,0.2732,1222.541,0.147026,-401.919697,-401.910986,-401.910042,-401.953671,31.917,-1783.0015625641,-1793.53367362,-1803.609585633,-1661.44302912 -gdb_83448,CC1N2CCC12CC#N,3.54515,1.11646,0.98873,4.5955,79.36,-0.2404,0.0328,0.2732,1243.9461,0.159467,-382.044924,-382.036166,-382.035221,-382.078598,32.713,-1849.311693612,-1860.702864489,-1871.371144998,-1720.827343335 -gdb_83449,CN1C2CCC12CC#N,2.90148,1.18746,1.05994,4.172,79.92,-0.2485,0.0317,0.2802,1211.5004,0.159161,-382.041502,-382.032705,-382.031761,-382.075414,32.703,-1847.164357814,-1858.5310558401,-1869.199963858,-1718.8293546791 -gdb_83450,OC1C2CCC12CC#C,2.87838,1.15483,1.03947,1.873,81.15,-0.2434,0.0524,0.2958,1234.9259,0.157827,-385.821481,-385.812477,-385.811533,-385.855333,34.339,-1869.9743099641,-1881.2117411361,-1891.880649154,-1741.961846455 -gdb_83451,OC1C2CCC12CC#N,2.89731,1.16437,1.03976,3.0765,75.92,-0.26,0.0278,0.2878,1204.0062,0.147747,-401.931083,-401.9225,-401.921555,-401.964762,32.12,-1790.1463800381,-1800.7588122461,-1810.83409675,-1668.402731439 -gdb_83452,OC1C2CNC12CC#N,2.95464,1.18152,1.06864,4.9552,72.36,-0.2388,0.0202,0.2589,1169.1055,0.136512,-417.964579,-417.956284,-417.95534,-417.997977,31.12,-1662.5612501581,-1672.465224705,-1681.948140713,-1547.018645497 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-gdb_83793,CC1C2OCC3NC3C12,2.59672,1.71011,1.45362,2.66,78.47,-0.2285,0.0682,0.2967,1006.6671,0.173305,-403.106091,-403.098408,-403.097464,-403.137896,30.922,-1899.6228551961,-1912.577150992,-1923.839055015,-1763.332292959 -gdb_83794,CC1C2OCC3OC3C12,2.61704,1.74538,1.48276,2.3653,74.58,-0.247,0.078,0.3249,979.5655,0.160497,-422.991425,-422.983827,-422.982883,-423.023205,30.155,-1839.9398466971,-1852.0589280141,-1862.727836032,-1710.371160868 -gdb_83795,CN1C2CCC3NC3C12,2.59871,1.67859,1.39898,2.2764,81.64,-0.2034,0.0687,0.2722,1033.767,0.185626,-383.221316,-383.213495,-383.21255,-383.253201,31.7,-1959.656641226,-1973.4128935241,-1985.267166043,-1816.678715576 -gdb_83796,CN1C2CCC3OC3C12,2.6247,1.71263,1.42724,1.8563,77.8,-0.215,0.0753,0.2904,1006.398,0.172862,-403.106607,-403.09887,-403.097926,-403.138487,30.903,-1899.94664984,-1912.86706015,-1924.128964173,-1763.703150778 -gdb_83797,CN1C2COC3CC3C12,2.43755,1.78584,1.5532,1.1415,78.17,-0.2128,0.0836,0.2965,980.8211,0.172879,-403.091932,-403.084301,-403.083356,-403.123484,30.981,-1890.737955265,-1903.724881529,-1914.986158043,-1754.288633251 -gdb_83798,OC1C2CCC3CC3C12,2.50696,1.67345,1.39728,1.2985,80.56,-0.2312,0.0755,0.3067,1034.0382,0.185795,-387.069947,-387.062308,-387.061364,-387.101497,31.863,-2025.5463412441,-2039.4174276891,-2051.272327717,-1882.7183902451 -gdb_83799,OC1C2CCC3CN3C12,2.31346,1.8358,1.55223,2.3468,77.69,-0.2074,0.0596,0.2671,979.3953,0.173652,-403.099408,-403.091805,-403.090861,-403.130932,31.164,-1895.429212549,-1908.4337090651,-1919.695613088,-1758.962320283 -gdb_83800,OC1C2CCC3OC3C12,2.55453,1.77691,1.48054,3.0867,73.34,-0.2317,0.0725,0.3042,967.7549,0.162043,-423.004454,-422.997312,-422.996368,-423.035648,29.705,-1848.1156614581,-1860.5208868791,-1871.189794897,-1718.179255355 -gdb_83801,OC1C2CCN3CC3C12,2.58915,1.67864,1.41983,2.5845,77.6,-0.2124,0.0661,0.2785,1006.7008,0.173853,-403.103359,-403.095852,-403.094908,-403.134812,31.043,-1897.9085006081,-1910.9732379881,-1922.235142011,-1761.3970552031 -gdb_83802,OC1C2COC3CC3C12,2.42803,1.83637,1.63339,2.4699,73.42,-0.229,0.0731,0.3021,939.4071,0.161937,-422.988491,-422.981399,-422.980455,-423.019519,29.764,-1838.0987352911,-1850.535336162,-1861.20424418,-1708.058162694 -gdb_83803,OC1C2OCC3CC3C12,2.61111,1.73641,1.48573,2.2192,73.8,-0.2263,0.073,0.2993,970.1255,0.161487,-422.987625,-422.980303,-422.979359,-423.019007,30.191,-1837.555312497,-1849.847586298,-1860.516494316,-1707.736878086 -gdb_83804,OC1C2OCC3CN3C12,2.40905,1.8804,1.5978,1.351,70.57,-0.2098,0.0543,0.2641,928.0281,0.149453,-439.009963,-439.002546,-439.001602,-439.041492,29.689,-1702.9684371951,-1714.311917388,-1724.387829401,-1579.619620574 -gdb_83805,OC1C2OCC3NC3C12,2.62654,1.83027,1.52983,4.208,70.7,-0.2171,0.0588,0.2759,932.1497,0.150312,-439.033951,-439.026982,-439.026037,-439.064956,28.898,-1718.0211230871,-1729.645727312,-1739.721011816,-1594.34349175 -gdb_83806,OC1C2OCC3OC3C12,2.66599,1.84112,1.54748,3.7757,66.91,-0.2299,0.0691,0.299,912.031,0.137324,-458.916336,-458.909317,-458.908373,-458.947438,28.476,-1656.4875905471,-1667.192266578,-1676.675182586,-1539.608391716 -gdb_83807,CC1=CCCC2C(O)C12,2.04203,1.81003,1.24058,1.5638,84.15,-0.2233,0.0166,0.2399,1114.1898,0.183693,-387.094404,-387.085812,-387.084868,-387.127282,33.871,-2040.8933288571,-2054.1663992251,-2066.021299253,-1898.8987098101 -gdb_83808,CC1=CCOC2C(O)C12,2.18566,1.81155,1.27284,1.9782,77.15,-0.2215,0.0134,0.2349,1061.6785,0.159566,-423.011125,-423.002864,-423.00192,-423.043723,32.198,-1852.3017739971,-1864.004816847,-1874.673724865,-1723.24639053 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-gdb_83841,CC1C2N1CCCC2=O,2.10173,1.7568,1.27305,2.8607,79.35,-0.2252,-0.0211,0.2041,1083.6346,0.172188,-403.151532,-403.143297,-403.142353,-403.184198,32.134,-1928.137491665,-1940.7454024931,-1952.007306516,-1792.387214677 -gdb_83842,CC1C2N1CCNC2=O,2.43945,1.57463,1.03615,3.2703,76.89,-0.2301,0.0189,0.249,1169.779,0.161195,-419.224618,-419.216333,-419.215389,-419.257576,31.599,-1825.3954430951,-1837.0827982201,-1847.751706238,-1696.205772702 -gdb_83843,CC1C2N1CCOC2=N,2.18701,1.87558,1.33614,2.5441,76.9,-0.2308,0.013,0.2438,1030.3412,0.161115,-419.192334,-419.184302,-419.183358,-419.225,31.079,-1805.1369425391,-1816.9830574411,-1827.651965459,-1675.7640395181 -gdb_83844,CC1C2N1CCOC2=O,2.17875,1.90844,1.33578,3.3624,71.64,-0.238,-0.0014,0.2366,1010.3416,0.148858,-439.093389,-439.085489,-439.084545,-439.125922,30.194,-1755.319003029,-1766.359396375,-1776.435308388,-1632.600205444 -gdb_83845,CC1C2OCCC(=O)C12,2.15727,1.74502,1.28187,2.06,75.99,-0.2376,-0.0179,0.2197,1062.252,0.159959,-423.03692,-423.028751,-423.027807,-423.069714,31.404,-1868.4883686521,-1880.24914233,-1890.918050348,-1739.555976949 -gdb_83846,CC1C2OCOC(=N)C12,2.23571,1.86479,1.34955,2.041,73.11,-0.2563,0.0121,0.2684,1009.5481,0.149116,-439.082777,-439.07486,-439.073916,-439.115367,30.234,-1748.6598775211,-1759.689603214,-1769.765515227,-1625.976847949 -gdb_83847,CC1C2OCOC(=O)C12,2.23015,1.89253,1.35104,3.5101,67.95,-0.2648,-0.003,0.2618,989.361,0.136852,-458.983499,-458.975719,-458.974775,-459.015968,29.351,-1698.6329775141,-1708.8601191961,-1718.3430352041,-1582.611583486 -gdb_83848,CN1C2CCCC(=O)C12,2.09234,1.7619,1.27553,3.3692,79.63,-0.2315,-0.0219,0.2096,1081.2791,0.172283,-403.148116,-403.139826,-403.138881,-403.180971,32.062,-1925.9939209211,-1938.5673187541,-1949.828595268,-1790.362243134 -gdb_83849,CN1C2CCNC(=O)C12,2.12325,1.89486,1.30534,4.1706,75.76,-0.2321,0.0106,0.2426,1037.4075,0.161798,-419.215876,-419.207765,-419.206821,-419.248501,31.221,-1819.909759417,-1831.706301108,-1842.375209126,-1690.511128527 -gdb_83850,CN1C2CCOC(=N)C12,2.19197,1.87999,1.34514,3.4538,77.25,-0.233,0.0078,0.2409,1025.3382,0.161298,-419.189432,-419.181396,-419.180452,-419.221982,31.018,-1803.3159114211,-1815.1595162871,-1825.828424305,-1673.870217356 -gdb_83851,CN1C2CCOC(=O)C12,2.17425,1.92563,1.34445,4.2282,71.89,-0.2433,-0.007,0.2363,1004.6733,0.14903,-439.088888,-439.080978,-439.080033,-439.121391,30.14,-1752.49458502,-1763.5287032761,-1773.60398778,-1629.756962165 -gdb_83852,CN1C2CNCC(=O)C12,2.09792,1.81501,1.28896,2.5635,75.67,-0.2186,-0.0283,0.1903,1051.6654,0.161081,-419.18224,-419.174054,-419.17311,-419.215005,31.444,-1798.802866693,-1810.552345209,-1821.221253227,-1669.492087063 -gdb_83853,CN1C2COCC(=O)C12,2.09978,1.87841,1.30098,2.6866,72.19,-0.2402,-0.0343,0.2059,1025.9978,0.148004,-439.059128,-439.051038,-439.050094,-439.091882,30.595,-1733.81991718,-1744.741083816,-1754.816995829,-1611.239799084 -gdb_83854,OC1C2CCCC(=O)C12,2.13187,1.74408,1.30127,2.4763,75.33,-0.2312,-0.0087,0.2225,1052.3889,0.161023,-423.045144,-423.037178,-423.036234,-423.077566,31.373,-1873.6490026681,-1885.5371606731,-1896.206068691,-1744.483177617 -gdb_83855,OC1C2CCNC(=O)C12,2.2043,1.81466,1.3493,3.757,71.63,-0.2407,0.0071,0.2479,1007.651,0.150618,-439.109306,-439.101655,-439.100711,-439.141386,30.192,-1765.307063782,-1776.5037068691,-1786.579618882,-1642.3040046201 -gdb_83856,OC1C2CCOC(=N)C12,2.27017,1.80638,1.38647,3.2098,73.05,-0.245,0.009,0.254,997.8762,0.149773,-439.081672,-439.073967,-439.073023,-439.113819,30.379,-1747.9664800761,-1759.1292376771,-1769.20514969,-1625.005464017 -gdb_83857,OC1C2CCOC(=O)C12,2.25362,1.84012,1.3854,4.2501,67.86,-0.2548,-0.0067,0.2481,978.2139,0.13745,-458.981836,-458.974219,-458.973275,-459.014017,29.535,-1697.5894300471,-1707.9188556961,-1717.4017717041,-1581.387313427 -gdb_83858,OC1C2CNCC(=O)C12,2.14213,1.79472,1.31854,2.5384,71.63,-0.2103,-0.0151,0.1952,1022.027,0.149798,-439.07985,-439.071986,-439.071042,-439.112243,30.735,-1746.8231586781,-1757.8861423481,-1767.962054361,-1624.016509833 -gdb_83859,OC1C2COCC(=O)C12,2.1379,1.86173,1.32962,2.8112,68.03,-0.2303,-0.0215,0.2088,997.2677,0.136821,-458.956759,-458.949014,-458.94807,-458.989118,29.856,-1681.8533868541,-1692.102491351,-1701.585407359,-1565.762966836 -gdb_83860,OC1C2NCCC(=O)C12,2.26289,1.73773,1.31406,4.614,72.21,-0.229,-0.0128,0.2162,1020.516,0.149715,-439.084634,-439.077024,-439.07608,-439.116722,30.265,-1749.825161734,-1761.0475326901,-1771.123444703,-1626.827122644 -gdb_83861,OC1C2OCCC(=O)C12,2.31182,1.74519,1.33376,3.0492,68.67,-0.2397,-0.0193,0.2204,996.5204,0.136787,-458.961116,-458.953542,-458.952598,-458.993184,29.66,-1684.5874435671,-1694.9438521031,-1704.4267681111,-1568.31441843 -gdb_83862,OC1C2OCOC(=N)C12,2.37545,1.85252,1.38005,3.2703,66.13,-0.246,0.0065,0.2526,956.7333,0.125666,-475.003855,-474.996446,-474.995502,-475.035837,28.709,-1562.8023793741,-1572.373146642,-1581.263066645,-1452.85276243 -gdb_83863,OC1C2OCOC(=O)C12,2.36401,1.88198,1.38181,4.3506,61,-0.2607,-0.0092,0.2515,936.5957,0.113405,-494.904534,-494.897251,-494.896307,-494.936462,27.812,-1512.7484964801,-1521.509777138,-1529.806701136,-1409.5025581831 -gdb_83864,CC1C2C(C)OCCN12,2.07447,1.81872,1.33344,0.4763,81.8,-0.2129,0.0842,0.2971,1093.0244,0.195523,-404.326961,-404.318357,-404.317413,-404.359566,34.086,-2037.8781481121,-2052.0316136071,-2064.47950964,-1888.718631303 -gdb_83865,CC1C2C(O)CCCN12,1.94636,1.86055,1.27221,2.1103,81.63,-0.2101,0.0671,0.2772,1108.9027,0.195688,-404.32633,-404.317472,-404.316528,-404.359512,34.62,-2037.4821899331,-2051.4762681421,-2063.924164175,-1888.684745817 -gdb_83866,CC1C2CCCC(C)C12,1.8621,1.74673,1.20993,0.1161,91.75,-0.2539,0.0738,0.3277,1209.1833,0.231523,-352.367525,-352.358475,-352.35753,-352.40056,36.475,-2348.269827381,-2364.8103371121,-2379.036593651,-2179.887827375 -gdb_83867,CC1C2CCCC(O)C12,1.89828,1.79714,1.24076,1.3478,84.78,-0.2516,0.0708,0.3224,1147.8316,0.207864,-388.292757,-388.283839,-388.282895,-388.32597,35.293,-2165.0190016201,-2179.8646095421,-2192.90550158,-2009.8636363161 -gdb_83868,CC1C2CCOC(C)C12,1.99885,1.79525,1.2998,1.1776,85.05,-0.2409,0.0773,0.3182,1129.0826,0.207382,-388.293205,-388.284406,-388.283462,-388.326029,34.945,-2165.3001256521,-2180.2204071451,-2193.261299183,-2009.9006593471 -gdb_83869,CC1C2COCC(C)C12,1.87548,1.82428,1.23642,1.3586,84.55,-0.2421,0.0697,0.3118,1154.3911,0.207633,-388.28369,-388.274837,-388.273893,-388.31667,34.892,-2159.329377517,-2174.215773524,-2187.256665562,-2004.027802616 -gdb_83870,CC1C2COCC(C)N12,1.94724,1.87624,1.27773,1.5754,81.83,-0.2112,0.0772,0.2883,1112.0867,0.195372,-404.318994,-404.310269,-404.309325,-404.35183,34.272,-2032.878783909,-2046.956320815,-2059.404216848,-1883.864221679 -gdb_83871,CC1C2COCC(O)C12,1.92253,1.86841,1.26618,0.3141,77.6,-0.2408,0.0643,0.3052,1094.8166,0.184124,-424.207592,-424.198958,-424.198014,-424.240514,33.653,-1975.243964786,-1988.490052267,-2000.3449522951,-1833.020932463 -gdb_83872,CC1C2OCCC(C)C12,1.9689,1.7753,1.25418,1.314,85.13,-0.2366,0.0761,0.3127,1147.3968,0.207159,-388.286977,-388.278065,-388.277121,-388.320081,35.045,-2161.3919996,-2176.2413725761,-2189.282264614,-2006.168235815 -gdb_83873,CC1C2OCCC(O)C12,1.99975,1.83579,1.2912,1.9128,78.15,-0.2414,0.0708,0.3122,1084.6725,0.183599,-424.211572,-424.202877,-424.201933,-424.244702,33.777,-1977.7414506061,-1990.949260038,-2002.804160066,-1835.648940155 -gdb_83874,CC1C2OCCN(C)C12,2.02707,1.84853,1.28776,1.0266,82.35,-0.1938,0.0783,0.2721,1107.0989,0.195056,-404.31848,-404.309555,-404.308611,-404.351725,34.282,-2032.5562442831,-2046.508279389,-2058.956175422,-1883.798333234 -gdb_83875,CC1C2OCOC(C)C12,2.09262,1.83548,1.33679,1.7445,77.99,-0.2454,0.0788,0.3242,1072.9712,0.183567,-424.217453,-424.208973,-424.208028,-424.250046,33.22,-1981.431831035,-1994.774554902,-2006.628827421,-1839.002348251 -gdb_83876,CC1CCCC2C(O)C12,2.00169,1.76743,1.27088,1.379,84.7,-0.2463,0.0672,0.3135,1135.3735,0.207828,-388.295165,-388.286383,-388.285439,-388.327988,35.18,-2166.5300432921,-2181.4609924381,-2194.501884476,-2011.1299494781 -gdb_83877,CC1CCOC2C(O)C12,2.1188,1.80022,1.32282,1.892,77.44,-0.2323,0.0748,0.3071,1071.5568,0.184091,-424.213827,-424.205516,-424.204572,-424.246255,33.258,-1979.1564834011,-1992.605256289,-2004.460156317,-1836.623461632 -gdb_83878,CC1COCC2C(O)C12,2.02617,1.84075,1.30236,1.9009,77.56,-0.2394,0.0622,0.3016,1080.0833,0.184084,-424.211325,-424.202827,-424.201882,-424.243921,33.518,-1977.5864558831,-1990.9178845881,-2002.772157107,-1835.158855626 -gdb_83879,CC1COCC2C1N2C,2.22601,1.61252,1.24608,1.1494,81.96,-0.2177,0.0856,0.3033,1137.9213,0.195561,-404.322672,-404.313969,-404.313025,-404.355508,34.035,-2035.1867620111,-2049.278104115,-2061.726000148,-1886.172199781 -gdb_83880,CC1OCCC2C(O)C12,2.15613,1.81251,1.37122,2.3329,77.49,-0.2287,0.0721,0.3008,1055.3946,0.18452,-424.220284,-424.212129,-424.211184,-424.25248,32.937,-1983.2083090141,-1996.754973306,-2008.609245825,-1840.5297051571 -gdb_83881,CC1OCCC2C1N2C,2.30482,1.60141,1.31305,1.1536,81.56,-0.2176,0.0822,0.2997,1112.4352,0.195576,-404.323894,-404.315202,-404.314258,-404.356722,34.131,-2035.9535780091,-2050.051822712,-2062.499718745,-1886.933995707 -gdb_83882,CC1OCOC2C(O)C12,2.1872,1.89631,1.38719,2.4155,70.51,-0.234,0.0736,0.3076,1007.6162,0.159915,-460.142228,-460.134091,-460.133147,-460.174552,31.841,-1797.8942336611,-1809.674460118,-1820.343368136,-1668.410889056 -gdb_83883,CN1C2CCCC(O)C12,1.98356,1.82996,1.2667,2.5683,81.73,-0.2123,0.0677,0.28,1108.9163,0.195779,-404.325436,-404.316576,-404.315632,-404.358758,34.499,-2036.9211968871,-2050.9140200781,-2063.361916111,-1888.2116040311 -gdb_83884,CN1C2COCC(O)C12,2.07929,1.91476,1.41824,1.6067,74.37,-0.2243,0.0672,0.2916,1016.3612,0.17231,-440.243657,-440.235326,-440.234382,-440.276246,32.555,-1849.270905527,-1861.817947982,-1873.079852005,-1713.216286674 -gdb_83885,CN1CCOC2C(O)C12,2.19531,1.77632,1.31164,3.136,75.22,-0.2111,0.0703,0.2814,1058.8428,0.17217,-440.241044,-440.232827,-440.231883,-440.27355,32.238,-1847.63122451,-1860.249802991,-1871.511707014,-1711.52452241 -gdb_83886,OC1C2CCCC(O)C12,2.0455,1.81922,1.29945,3.0279,76.99,-0.2452,0.0578,0.3029,1074.2424,0.184831,-424.222621,-424.214241,-424.213297,-424.255111,33.635,-1984.6747975471,-1998.0802723141,-2009.935172342,-1842.180681336 -gdb_83887,OC1C2COCC(O)C12,2.08327,1.89143,1.33388,3.3093,69.85,-0.2371,0.0515,0.2886,1018.5654,0.161121,-460.137848,-460.129801,-460.128857,-460.170054,31.891,-1795.1457442411,-1806.982446508,-1817.651354526,-1665.588353574 -gdb_83888,OC1C2OCCC(O)C12,2.14631,1.89089,1.36564,2.0911,69.76,-0.2481,0.0685,0.3165,1005.0732,0.160966,-460.140828,-460.132938,-460.131994,-460.172954,31.643,-1797.0157210611,-1808.9509422411,-1819.6198502591,-1667.408129674 -gdb_83889,CC1C2CCCC12C#C,2.43272,1.40207,1.17422,1.0613,89.59,-0.2303,0.0549,0.2851,1178.5227,0.182651,-349.930035,-349.920885,-349.91994,-349.963786,35.058,-2074.426154799,-2087.3497026541,-2099.203975173,-1933.2353747811 -gdb_83890,CC1C2CCCC12C#N,2.42302,1.41578,1.183,4.6071,83.71,-0.2699,0.036,0.306,1149.8491,0.172664,-366.039252,-366.030523,-366.029579,-366.072733,32.768,-1994.356633908,-2006.6551827991,-2017.917086822,-1859.3738004271 -gdb_83891,CC1C2CCNC12C#N,2.32526,1.54025,1.19918,3.8859,81.01,-0.2299,0.0243,0.2542,1113.9017,0.161117,-382.075282,-382.06689,-382.065945,-382.108093,32.139,-1868.361611834,-1879.9824510051,-1890.650731514,-1739.3357212901 -gdb_83892,CC1C2CCOC12C#C,2.42297,1.52337,1.21606,1.8181,82.78,-0.2287,0.0383,0.267,1114.5874,0.158391,-385.846765,-385.838038,-385.837093,-385.879908,33.395,-1885.8402475201,-1897.2514986851,-1907.919779194,-1757.3828801301 -gdb_83893,CC1C2CCOC12C#N,2.41089,1.53992,1.2241,4.9334,76.99,-0.2599,0.0184,0.2783,1087.5006,0.148265,-401.953564,-401.945214,-401.94427,-401.986542,31.202,-1804.253409867,-1815.0120516721,-1825.087963685,-1682.069877459 -gdb_83894,CC1C2COCC12C#C,2.60687,1.42374,1.20035,1.0847,82.68,-0.2404,0.0446,0.285,1119.1848,0.158995,-385.851895,-385.843291,-385.842347,-385.884695,33.192,-1889.0593686901,-1900.5478034621,-1911.21671148,-1760.3867657131 -gdb_83895,CC1C2COCC12C#N,2.59674,1.43715,1.20913,3.5092,76.98,-0.2689,0.0246,0.2935,1090.9486,0.148912,-401.959404,-401.951197,-401.950253,-401.992009,30.953,-1807.9180624271,-1818.766438019,-1828.842350032,-1685.500469162 -gdb_83896,CC1C2OCCC12C#C,2.46223,1.48109,1.18576,0.8066,82.38,-0.2348,0.0472,0.282,1123.8628,0.158417,-385.847523,-385.838744,-385.8378,-385.880752,33.46,-1886.3158993421,-1897.694520039,-1908.363428057,-1757.912497726 -gdb_83897,CC1C2OCCC12C#N,2.45028,1.49734,1.19434,3.5112,76.76,-0.2619,0.0272,0.2891,1095.8068,0.148395,-401.955478,-401.947116,-401.946172,-401.988482,31.174,-1805.4544620931,-1816.20557379,-1826.281485803,-1683.287244919 -gdb_83898,CC1C2OCOC12C#C,2.56173,1.54223,1.23068,0.8503,75.43,-0.2382,0.027,0.2652,1065.6863,0.134304,-421.766694,-421.758215,-421.757271,-421.799723,31.764,-1699.261741532,-1709.050881932,-1718.53379794,-1583.847776216 -gdb_83899,CC1C2OCOC12C#N,2.5485,1.55929,1.23884,3.4243,69.89,-0.2698,0.0057,0.2755,1038.8384,0.124101,-437.871714,-437.863606,-437.862662,-437.904575,29.616,-1616.5585653681,-1625.691331354,-1634.581251357,-1507.416552507 -gdb_83900,CC1N2CCCC12C#C,2.55877,1.42552,1.20101,1.9132,85.87,-0.2235,0.0418,0.2653,1141.8894,0.170835,-365.965147,-365.956242,-365.955298,-365.998467,34.156,-1947.855079463,-1960.04318677,-1971.305090793,-1812.771217033 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-gdb_84065,CC1=CN(C(=O)C1=O)C,2.62971,1.52459,0.97686,5.6043,75.25,-0.23,-0.0892,0.1408,1173.194,0.123253,-437.945746,-437.936709,-437.935765,-437.979787,31.541,-1663.014311656,-1671.5641217811,-1680.454041784,-1554.612759415 -gdb_84066,CC1=CC(O)C(O)C1=O,2.44324,1.56919,1.06788,2.1344,71.13,-0.2568,-0.0587,0.1981,1124.133,0.135108,-458.996209,-458.987405,-458.986461,-459.029795,32.524,-1706.6086169041,-1716.1931893701,-1725.6761053781,-1591.288150429 -gdb_84067,CC1C(O)C=C(C)C1=O,2.33307,1.5253,1.00999,2.0235,78.65,-0.2391,-0.0492,0.19,1202.051,0.15801,-423.070763,-423.061235,-423.060291,-423.105679,34.623,-1889.7251557391,-1900.633144686,-1911.302052704,-1762.124338134 -gdb_84068,CC1C=C(C)C(=O)C1C,2.27604,1.5211,1.00388,3.1019,85.95,-0.2324,-0.0365,0.1959,1252.1821,0.181629,-387.146492,-387.136821,-387.135877,-387.181075,35.808,-2073.5790176491,-2086.1750058061,-2098.029905834,-1932.6543014471 -gdb_84069,CC1C=C(C)C(=O)C1O,2.34601,1.5518,1.04634,2.9394,78.87,-0.2458,-0.0488,0.1969,1181.9614,0.158221,-423.072099,-423.062799,-423.061855,-423.106115,34.282,-1890.5635077631,-1901.6145687621,-1912.28347678,-1762.3979320581 -gdb_84070,CC1C=C(C)C(=O)N1C,2.32809,1.57587,1.00753,3.6841,83.5,-0.2335,-0.0174,0.2161,1226.3219,0.17019,-403.214806,-403.205104,-403.20416,-403.249248,35.047,-1967.8424961311,-1979.5298512561,-1990.791755279,-1833.2066751271 -gdb_84071,CC1N=C(N)C(=O)C1C,2.28581,1.62243,1.04361,0.7929,78.56,-0.2346,-0.0512,0.1834,1172.6006,0.159334,-419.258909,-419.249647,-419.248702,-419.292803,34.857,-1846.913354214,-1857.987633046,-1868.655913555,-1718.311032245 -gdb_84072,CC1N=C(N)C(=O)C1O,2.35917,1.64529,1.084,1.5514,71.53,-0.2465,-0.0645,0.1821,1106.5399,0.13585,-455.181147,-455.172243,-455.171299,-455.21451,33.367,-1661.783766507,-1671.304960564,-1680.787876572,-1545.963175359 -gdb_84073,CC1=CC(O)C(=O)C1O,2.44682,1.5321,1.01044,1.6376,70.85,-0.2628,-0.0387,0.2242,1154.2524,0.133804,-458.986232,-458.977099,-458.976155,-459.019968,33.466,-1700.347959611,-1709.726081616,-1719.2089976241,-1585.121619486 -gdb_84074,CC1C(C)=CC(O)C1=O,2.35788,1.50667,0.99135,2.8628,77.82,-0.247,-0.0258,0.2212,1212.7144,0.157348,-423.062858,-423.053463,-423.052518,-423.096993,34.753,-1884.7646970941,-1895.7561447381,-1906.4244252471,-1756.6737949601 -gdb_84075,CC1C(C)=CN(C)C1=O,2.41752,1.48963,0.98524,3.1784,83.68,-0.2005,0.0043,0.2047,1246.4482,0.169982,-403.209286,-403.199551,-403.198607,-403.243676,35.269,-1964.3786464511,-1976.045293779,-1987.307197802,-1829.7101949791 -gdb_84076,CC1C=C(C)C(C)C1=O,2.24982,1.49033,1.00447,2.6045,85.27,-0.2357,-0.0143,0.2214,1260.0673,0.180785,-387.141036,-387.131258,-387.130314,-387.175671,36.185,-2070.155328545,-2082.6841732391,-2094.539073267,-1929.2632428111 -gdb_84077,CC1C=C(C)C(O)C1=O,2.34718,1.52502,0.998,2.3714,78.27,-0.2494,-0.0258,0.2236,1213.276,0.157331,-423.06427,-423.054852,-423.053908,-423.098365,34.758,-1885.6507398021,-1896.6277547391,-1907.296662757,-1757.5347373081 -gdb_84078,CC1C=C(C)N(C)C1=O,2.34074,1.58094,1.01005,3.4064,82.72,-0.2028,0.006,0.2087,1221.114,0.170051,-403.211335,-403.201698,-403.200753,-403.24558,35.22,-1965.6644123921,-1977.3925556021,-1988.653832116,-1830.9049721151 -gdb_84079,CC1N=C(C)N(C)C1=N,2.28171,1.65491,1.02935,3.8429,83.18,-0.219,0.0053,0.2243,1204.4556,0.17087,-399.371847,-399.36221,-399.361266,-399.406294,34.994,-1905.512027161,-1917.239542862,-1928.501446885,-1770.519153536 -gdb_84080,CC1N=C(C)N(C)C1=O,2.30109,1.66017,1.03474,2.9927,78.21,-0.2376,-0.0062,0.2313,1183.5748,0.158751,-419.277968,-419.268502,-419.267557,-419.3121,34.043,-1858.873048245,-1869.819315241,-1880.48759575,-1730.420073418 -gdb_84081,CC1N=C(N)C(O)C1=O,2.34933,1.63105,1.03603,1.3275,70.72,-0.239,-0.0347,0.2043,1134.78,0.135433,-455.18075,-455.171792,-455.170848,-455.214274,33.373,-1661.534645434,-1671.021954005,-1680.504870013,-1545.815083235 -gdb_84082,CC1N=C(N)N(C)C1=O,2.327,1.69315,1.05064,3.8079,74.98,-0.2253,0.0076,0.233,1144.9088,0.148328,-435.33389,-435.324725,-435.323781,-435.367573,33.568,-1745.360435199,-1755.606402151,-1765.682314164,-1623.003082798 -gdb_84083,CN1C(C)=CC(O)C1=O,2.41825,1.58477,1.01092,3.559,75.22,-0.215,-0.011,0.204,1172.1643,0.146547,-439.130623,-439.121294,-439.120349,-439.164652,33.824,-1778.6836731351,-1788.82735612,-1798.902640624,-1656.903629014 -gdb_84084,CN1C=C(C)C(O)C1=O,2.47206,1.51966,0.98911,3.0271,76.43,-0.2116,-0.0116,0.2,1198.6256,0.146471,-439.129322,-439.119874,-439.11893,-439.163499,33.9,-1777.867283926,-1787.93629334,-1798.012205353,-1656.180111137 -gdb_84085,CC1=CC(O)C(O)C1O,2.52966,1.46935,1.185,1.6549,72.84,-0.2557,-0.0008,0.2549,1112.1159,0.159695,-460.175126,-460.1664,-460.165456,-460.208073,33.945,-1818.5380247431,-1829.948648399,-1840.6175564171,-1689.445618245 -gdb_84086,CC1C(O)C(O)C=C1C,2.34614,1.44814,1.10614,2.7716,80.23,-0.249,0.0052,0.2542,1190.7191,0.181998,-424.245725,-424.236203,-424.235258,-424.279556,36.477,-1999.172765483,-2011.861624972,-2023.715897491,-1857.520138841 -gdb_84087,CC1C(O)C=C(C)C1C,2.24621,1.4276,1.08356,2.0561,87.4,-0.241,0.0165,0.2575,1252.5066,0.204896,-388.315283,-388.305196,-388.304252,-388.349597,38.445,-2179.1542693541,-2193.2663192551,-2206.307211293,-2024.689791459 -gdb_84088,CC1C(O)C=C(C)C1O,2.31026,1.44762,1.01017,1.4872,80.24,-0.2459,0.0095,0.2555,1233.2351,0.181793,-424.240802,-424.231167,-424.230223,-424.274855,36.91,-1996.083538676,-2008.7014896481,-2020.556389676,-1854.570219032 -gdb_84089,CC1C=C(C)C(C)C1C,2.2472,1.40477,0.99278,0.32,94.92,-0.2216,0.0332,0.2548,1341.6328,0.228205,-352.386169,-352.375986,-352.375042,-352.420392,39.643,-2359.969105177,-2375.7986472111,-2390.025531259,-2192.3325858631 -gdb_84090,CC1C=C(C)C(C)C1O,2.24375,1.43625,1.08349,1.1187,87.8,-0.2281,0.0303,0.2584,1250.9191,0.204716,-388.313726,-388.303558,-388.302614,-388.348125,38.533,-2178.177237841,-2192.2384595131,-2205.279351551,-2023.7660982111 -gdb_84091,CC1C=C(C)C(O)C1C,2.24944,1.43208,1.0805,1.4758,87.7,-0.2401,0.0201,0.2603,1258.0093,0.204896,-388.315626,-388.305534,-388.304589,-388.349966,38.408,-2179.3695049411,-2193.4784172971,-2206.518681826,-2024.9213422801 -gdb_84092,CC1C=C(C)C(O)C1O,2.32159,1.46069,1.10609,2.4787,80.48,-0.2491,0.0081,0.2572,1195.5619,0.182049,-424.245082,-424.235558,-424.234614,-424.278887,36.452,-1998.7692771961,-2011.4568816671,-2023.3117816951,-1857.1003353201 -gdb_84093,CC1N=C(N)C(O)C1O,2.41554,1.54485,1.08595,0.8636,73,-0.2305,0.0259,0.2563,1143.1511,0.160136,-456.365712,-456.356758,-456.355814,-456.398802,34.924,-1777.257345178,-1788.524269273,-1799.193177291,-1647.894482301 -gdb_84094,CC1=CC(O)C2CC12C,2.50971,1.47958,1.09452,2.1311,84.14,-0.2238,0.0158,0.2396,1186.1859,0.18191,-387.096354,-387.08719,-387.086246,-387.129515,35.694,-2042.1169714071,-2055.0311066271,-2066.886006655,-1900.2999374071 -gdb_84095,CC1=CC(O)C2CC12O,2.56073,1.49736,1.1042,2.7325,76.78,-0.2271,0.01,0.2371,1136.5392,0.158058,-423.018329,-423.009366,-423.008422,-423.051345,34.665,-1856.8223488331,-1868.084880365,-1878.753788383,-1728.0292641281 -gdb_84096,CC1=CC(O)C2NC12C,2.53856,1.54152,1.11828,3.0076,80.44,-0.2276,0.0124,0.24,1149.4377,0.170912,-403.139367,-403.130523,-403.129579,-403.172293,34.452,-1920.5038446801,-1932.729602527,-1943.99150655,-1784.9167200321 -gdb_84097,CC1=CC(O)C2OC12C,2.57685,1.55473,1.11911,2.6493,76.5,-0.2403,-0.0009,0.2394,1132.3463,0.157868,-423.023106,-423.014238,-423.013294,-423.056153,33.981,-1859.8199593261,-1871.142104213,-1881.811012231,-1731.0463274 -gdb_84098,CC1C=C(C)C2(C)CC12,2.48159,1.46919,1.08585,0.3385,91.97,-0.2155,0.0299,0.2454,1241.1129,0.205287,-351.172147,-351.162721,-351.161776,-351.205481,36.949,-2226.010993893,-2240.5384547521,-2253.578719281,-2071.1875808501 -gdb_84099,CC1C=C(C)C2(C)NC12,2.51489,1.50415,1.09568,1.6039,88.52,-0.2217,0.0253,0.247,1213.9435,0.193928,-367.213382,-367.204088,-367.203143,-367.246649,36.112,-2103.2821561641,-2117.0032679581,-2129.450536482,-1954.7940739851 -gdb_84100,CC1C=C(C)C2(C)OC12,2.55276,1.52198,1.09883,1.7433,84.46,-0.2308,0.013,0.2438,1194.1961,0.180998,-387.099529,-387.090256,-387.089312,-387.132869,35.529,-2044.1093124821,-2056.9550492211,-2068.809949249,-1902.4046025931 -gdb_84101,CC1C=C(C)C2(O)CC12,2.5306,1.48782,1.09653,1.2602,84.55,-0.2197,0.0253,0.245,1190.3278,0.181478,-387.095076,-387.085851,-387.084907,-387.128265,35.915,-2041.3150149051,-2054.1908720761,-2066.045772104,-1899.5155511571 -gdb_84102,CC1N=C(N)C2(C)OC12,2.62741,1.59999,1.13883,2.1995,77.22,-0.2281,0.0191,0.2472,1120.8773,0.159289,-419.216327,-419.207556,-419.206612,-419.249085,33.997,-1820.192765976,-1831.575151727,-1842.244059745,-1690.877593783 -gdb_84103,CC1=CC(O)C2(C)CC12,2.45886,1.45759,1.1107,1.9487,84.44,-0.2236,0.0149,0.2385,1195.431,0.181834,-387.097321,-387.088136,-387.087192,-387.130537,35.691,-2042.7237726101,-2055.6247301411,-2067.479630169,-1900.941251605 -gdb_84104,CC1=CC(O)C2(C)NC12,2.54289,1.47181,1.13866,2.766,80.78,-0.2272,0.0106,0.2378,1163.2414,0.170865,-403.140646,-403.131777,-403.130833,-403.173632,34.443,-1921.3064286911,-1933.516498813,-1944.778402836,-1785.756954583 -gdb_84105,CC1=CC(O)C2(C)OC12,2.61227,1.47733,1.13725,2.3513,76.76,-0.2405,-0.0027,0.2378,1146.3812,0.157915,-423.024155,-423.015283,-423.014339,-423.057219,33.939,-1860.4782162671,-1871.797851118,-1882.4667591361,-1731.715251994 -gdb_84106,CC1=CC(O)C2(O)CC12,2.48982,1.47796,1.11973,1.8052,77.18,-0.2268,0.0098,0.2366,1145.8561,0.158165,-423.019924,-423.011064,-423.01012,-423.052831,34.521,-1857.8232256881,-1869.150390647,-1879.819298665,-1728.9617425021 -gdb_84107,CC1C=C(C)C2CC12C,2.41004,1.44764,1.10025,0.2567,91.97,-0.2153,0.0296,0.2449,1245.4822,0.2051,-351.172774,-351.163297,-351.162353,-351.206218,36.998,-2226.404442036,-2240.8998999361,-2253.940791974,-2071.650054983 -gdb_84108,CC1C=C(C)C2CC12O,2.44259,1.46504,1.1073,1.1369,84.76,-0.2187,0.026,0.2447,1197.2633,0.181359,-387.095613,-387.086395,-387.085451,-387.128817,35.928,-2041.6519872381,-2054.5322369721,-2066.387137,-1899.8619361251 -gdb_84109,CC1C=C(C)C2NC12C,2.47429,1.45965,1.11113,1.5487,88.54,-0.2204,0.0238,0.2443,1220.6476,0.193811,-367.213884,-367.204573,-367.203629,-367.247202,36.135,-2103.5971656821,-2117.3076098231,-2129.755505856,-1955.1410864621 -gdb_84110,CC1C=C(C)C2OC12C,2.53995,1.46591,1.11395,1.7089,84.39,-0.2314,0.0115,0.243,1201.3622,0.180938,-387.099724,-387.09043,-387.089486,-387.133117,35.546,-2044.231676737,-2057.0642357871,-2068.919135815,-1902.5602248251 -gdb_84111,CC1N=C(N)C2OC12C,2.57469,1.54875,1.15906,1.8921,77.17,-0.2288,0.0169,0.2457,1121.97,0.159178,-419.216269,-419.207484,-419.20654,-419.249072,34.031,-1820.156370454,-1831.5299710791,-1842.198879097,-1690.869436166 -gdb_84112,CC1=CC(O)C2CC1C2,2.41379,1.62055,1.20057,1.9816,83.96,-0.2312,0.0146,0.2459,1120.5465,0.184233,-387.09258,-387.084422,-387.083478,-387.124753,33.032,-2039.748752441,-2053.2941617151,-2065.149061743,-1897.311739549 -gdb_84113,CC1=CC(O)C2CC1O2,2.52396,1.66671,1.24781,2.493,76.36,-0.2399,0.0034,0.2434,1064.228,0.160434,-423.01488,-423.007024,-423.00608,-423.046927,31.298,-1854.6580702921,-1866.615254287,-1877.284162305,-1725.256929366 -gdb_84114,CC1C=C(C)C2CC1C2,2.38428,1.60197,1.18596,0.2177,91.48,-0.2205,0.0288,0.2493,1174.4094,0.207602,-351.166688,-351.158267,-351.157323,-351.199045,34.27,-2222.5854222621,-2237.7435296661,-2250.784421704,-2067.1489329261 -gdb_84115,CC1C=C(C)C2CC1O2,2.47374,1.64075,1.22032,1.6216,84,-0.2272,0.0138,0.241,1123.069,0.183418,-387.088295,-387.080029,-387.079084,-387.120635,32.904,-2037.0598763761,-2050.5375146781,-2062.391787197,-1894.7276574871 -gdb_84116,CC1=CC(O)C2CCC12,2.27864,1.65566,1.11581,1.9586,83.88,-0.2329,0.0163,0.2492,1158.1653,0.183296,-387.095948,-387.087252,-387.086308,-387.129349,33.648,-2041.8622027531,-2055.070012185,-2066.924912213,-1900.195770913 -gdb_84117,CC1=CC(O)C2COC12,2.33982,1.69701,1.14783,1.0742,76.67,-0.2452,0.0035,0.2486,1104.2419,0.15982,-423.017782,-423.00943,-423.008485,-423.050799,31.774,-1856.4791014101,-1868.125040941,-1878.7933214501,-1727.686644214 -gdb_84118,CC1=CC(O)C2OCC12,2.46103,1.67824,1.16617,3.168,76.67,-0.2415,0.0133,0.2548,1092.732,0.160239,-423.021336,-423.013256,-423.012311,-423.053871,31.297,-1858.7092683961,-1870.525890375,-1881.1941708841,-1729.614351862 -gdb_84119,CC1C=C(C)C2CCC12,2.26297,1.62829,1.1013,0.2064,91.52,-0.2232,0.0308,0.254,1213.8017,0.206817,-351.17038,-351.161503,-351.160559,-351.203573,34.856,-2224.9021854901,-2239.7741487901,-2252.815040828,-2069.9902936781 -gdb_84120,CC1C=C(C)C2COC12,2.37752,1.65885,1.13955,1.7663,84.57,-0.2325,0.0235,0.256,1154.0177,0.183142,-387.095038,-387.086439,-387.085495,-387.128034,33.04,-2041.2911695631,-2054.5598473681,-2066.414747396,-1899.3705965781 -gdb_84121,CC1C=C(C)C2OCC12,2.3274,1.65792,1.12432,1.6776,84.06,-0.2352,0.0187,0.2539,1163.2993,0.183268,-387.092523,-387.083928,-387.082984,-387.125543,33.058,-2039.7129844281,-2052.9841722691,-2064.839072297,-1897.8074716591 -gdb_84122,CC1=CC(O)C(C)(C)C1,2.27274,1.35391,1.09559,2.0033,87.51,-0.2399,0.0163,0.2562,1266.9563,0.204349,-388.317748,-388.307739,-388.306795,-388.351846,38.777,-2180.701079039,-2194.8620746421,-2207.90296668,-2026.1010592001 -gdb_84123,CC1=CC(O)C(C)(O)C1,2.40069,1.34759,1.07466,1.2754,80.82,-0.2408,0.0152,0.256,1235.5173,0.180933,-424.250261,-424.240526,-424.239582,-424.284567,37.178,-2002.0191463071,-2014.574346379,-2026.429246407,-1860.66458644 -gdb_84124,CC1C=C(C)CC1(C)C,2.28394,1.31858,1.0507,0.2568,94.89,-0.2234,0.0329,0.2564,1333.005,0.227702,-352.389949,-352.379752,-352.378808,-352.424029,40.023,-2362.341089197,-2378.1618461051,-2392.388730153,-2194.6148360961 -gdb_84125,CC1C=C(C)CC1(C)O,2.34489,1.32286,1.0555,1.398,87.9,-0.2259,0.0303,0.2562,1287.5559,0.204016,-388.318477,-388.308484,-388.30754,-388.352451,38.939,-2181.1585331,-2195.3295688471,-2208.370460885,-2026.480702145 -gdb_84126,CC1N=C(C)OC1(C)C,2.23046,1.48582,1.16058,1.4135,82.96,-0.2369,0.0343,0.2711,1213.2053,0.192465,-404.396463,-404.386508,-404.385563,-404.43103,37.565,-2081.49127863,-2094.796979466,-2107.24424799,-1933.562934479 -gdb_84127,CC1N=C(N)OC1(C)C,2.24688,1.51782,1.17917,1.6301,79.44,-0.2173,0.0626,0.2798,1171.4712,0.182139,-420.452266,-420.442689,-420.441745,-420.486184,37.085,-1967.903992013,-1980.557710998,-1992.412611026,-1825.945768488 -gdb_84128,CC1=CC(O)C2(CC2)C1,2.62798,1.34201,1.00462,2.0205,85.19,-0.2388,0.0191,0.2579,1256.2747,0.182381,-387.096022,-387.087043,-387.086099,-387.129881,34.859,-2041.9086384191,-2054.9388628041,-2066.793762832,-1900.5296057011 -gdb_84129,CC1=CC(O)C2(CN2)C1,2.73023,1.34836,1.01329,1.8426,81.72,-0.2393,0.0112,0.2505,1226.5764,0.171444,-403.139833,-403.131117,-403.130173,-403.173244,33.755,-1920.7962638741,-1933.1023428731,-1944.364246896,-1785.513481091 -gdb_84130,CC1=CC(O)C2(CO2)C1,2.85244,1.36968,1.0373,2.49,77.59,-0.2435,0.0181,0.2616,1189.2735,0.15853,-423.022735,-423.014196,-423.013252,-423.055627,33.063,-1859.5871534871,-1871.1157488351,-1881.7846568531,-1730.716257666 -gdb_84131,CC1C=C(C)CC11CC1,2.48846,1.35457,1.02338,0.3465,92.21,-0.2256,0.0333,0.2589,1291.1818,0.205568,-351.168231,-351.158941,-351.157997,-351.202015,36.285,-2223.553668649,-2238.1664707321,-2251.20736277,-2069.0126346561 -gdb_84132,CC1C=C(C)CC11CO1,2.52758,1.37371,1.02512,1.8265,85.02,-0.2343,0.0268,0.261,1250.7508,0.181514,-387.094964,-387.085891,-387.084947,-387.128662,34.713,-2041.2447338971,-2054.2159724361,-2066.070872464,-1899.7646722301 -gdb_84133,CC1N=C(C)OC11CC1,2.53897,1.5044,1.08246,1.2202,80.63,-0.2291,0.0304,0.2595,1187.621,0.170184,-403.167652,-403.158706,-403.157762,-403.201548,33.845,-1938.252936745,-1950.414688674,-1961.676592697,-1803.274495827 -gdb_84134,CC1N=C(N)OC11CC1,2.55287,1.53754,1.10318,1.6089,77.02,-0.2171,0.0585,0.2756,1144.151,0.159831,-419.223211,-419.214622,-419.213678,-419.256549,33.373,-1824.512537932,-1836.009130321,-1846.678038339,-1695.561320959 -gdb_84135,CC1=CC(O)C(C1)C#C,2.51015,1.21746,0.87441,2.4119,84.65,-0.2409,0.0121,0.253,1341.0579,0.157673,-385.873233,-385.863895,-385.862951,-385.907412,35.233,-1902.4491557321,-1913.4769988981,-1924.145906916,-1774.6418876661 -gdb_84136,CC1=CC(O)C(C1)C#N,2.12984,1.37796,0.97445,5.0507,78.65,-0.262,-0.0034,0.2586,1247.5014,0.14756,-401.981435,-401.972456,-401.971512,-402.015742,33.036,-1821.742713206,-1832.1066518501,-1842.182563863,-1700.393140259 -gdb_84137,CC1C=C(C)CC1C#C,2.91685,1.15909,0.91599,0.8505,91.25,-0.2326,0.026,0.2586,1343.2608,0.181276,-349.947302,-349.937742,-349.936798,-349.981317,36.464,-2085.261352702,-2097.9276218671,-2109.782521895,-1944.23623506 -gdb_84138,CC1C=C(C)CC1C#N,2.92571,1.16735,0.92146,4.2472,85.83,-0.2472,0.0118,0.259,1312.8675,0.171123,-366.056671,-366.04747,-366.046526,-366.090559,34.326,-2005.2872131791,-2017.2895778221,-2028.551481845,-1870.5597758611 -gdb_84139,CC1N=C(C)OC1C#C,2.65772,1.35808,1.02108,0.8748,79.32,-0.2471,0.0193,0.2663,1207.5934,0.145872,-401.942651,-401.933357,-401.932413,-401.977828,33.832,-1797.40540415,-1807.571677459,-1817.647589472,-1676.601764033 -gdb_84140,CC1N=C(C)OC1C#N,2.64099,1.3815,1.03719,3.0536,74.14,-0.2679,-0.0011,0.2668,1174.6055,0.135483,-418.048093,-418.039175,-418.038231,-418.082472,31.841,-1714.967036784,-1724.480073224,-1733.962989232,-1600.040018452 -gdb_84141,CC1N=C(N)NC1C#N,2.49704,1.42836,1.06902,4.0122,74.35,-0.2314,0.0121,0.2434,1145.195,0.137966,-414.22451,-414.215897,-414.214952,-414.257874,32.254,-1664.795182198,-1674.498981374,-1683.981269873,-1548.871052065 -gdb_84142,CC1N=C(N)OC1C#C,2.58156,1.41918,1.05166,1.3529,75.55,-0.2265,0.0229,0.2494,1157.7193,0.135634,-417.998532,-417.989691,-417.988747,-418.032293,33.306,-1683.867063235,-1693.428417868,-1702.911333876,-1568.552244341 -gdb_84143,CC1N=C(N)OC1C#N,2.59493,1.43598,1.06499,2.8133,70.53,-0.2434,0.0034,0.2468,1126.6962,0.125168,-434.104399,-434.095883,-434.094939,-434.137909,31.372,-1601.695387194,-1610.571501999,-1619.461422002,-1492.600437508 -gdb_84144,CC1=CC(O)C(C1)C=O,1.93197,1.48402,0.95686,2.4612,78.44,-0.2454,-0.0213,0.2242,1265.77,0.157834,-423.053382,-423.044128,-423.043184,-423.088231,33.786,-1878.8184218101,-1889.898348223,-1900.567256241,-1751.175561102 -gdb_84145,CC1C=C(C)CC1C=O,2.55596,1.21255,0.9338,3.0168,85.59,-0.2314,-0.0178,0.2136,1328.266,0.181115,-387.123875,-387.11429,-387.113346,-387.158665,35.3,-2059.3866465961,-2072.0366005271,-2083.891500555,-1918.5918247571 -gdb_84146,CC1C=C(C)CN1C=O,2.32687,1.33483,0.90356,4.1372,83.62,-0.2334,0.0119,0.2453,1321.4486,0.170464,-403.198505,-403.189175,-403.188231,-403.232791,34.142,-1957.6134719221,-1969.5342603951,-1980.796164418,-1822.8797595141 -gdb_84147,CC1N=C(C)OC1C=O,2.28615,1.54362,1.10462,2.1856,73.79,-0.2451,-0.0323,0.2128,1151.8182,0.146001,-439.120106,-439.110995,-439.110051,-439.154718,32.488,-1772.0841609821,-1782.364640929,-1792.440552942,-1650.669954608 -gdb_84148,CC1N=C(N)OC1C=O,2.27257,1.60463,1.13038,1.0611,70.31,-0.2291,-0.0309,0.1982,1106.0362,0.135769,-455.176724,-455.168048,-455.167103,-455.210488,31.932,-1659.0082942,-1668.672560309,-1678.154848808,-1543.439334161 -gdb_84149,CC1=CC(O)C2CC2C1,2.36396,1.52233,1.05547,1.9732,84.27,-0.2369,0.0209,0.2578,1202.4388,0.183607,-387.099344,-387.090732,-387.089788,-387.132187,34.069,-2043.993223317,-2057.2537435051,-2069.108643533,-1901.976641455 -gdb_84150,CC1=CC(O)C2CN2C1,2.41518,1.55359,1.07746,1.8402,81.01,-0.2252,0.0128,0.238,1167.1034,0.171693,-403.13142,-403.122911,-403.121967,-403.164229,33.243,-1915.5170306571,-1927.953004019,-1939.214908042,-1779.856487456 -gdb_84151,CC1=CC(O)C2NC2C1,2.45557,1.53745,1.07012,2.5556,80.94,-0.2346,0.025,0.2595,1172.9748,0.172676,-403.143609,-403.135272,-403.134328,-403.176306,32.857,-1923.1657378581,-1935.709642768,-1946.971546791,-1787.434913649 -gdb_84152,CC1=CC(O)C2OC2C1,2.4823,1.54834,1.07539,2.4971,77.23,-0.2435,0.0161,0.2596,1152.8686,0.159606,-423.026897,-423.01857,-423.017626,-423.059663,32.276,-1862.1988459451,-1873.860473201,-1884.5293812191,-1733.24888399 -gdb_84153,CC1C=C(C)CC2CC12,2.3263,1.51418,1.04669,0.3473,92.01,-0.2263,0.0318,0.2581,1254.8813,0.206956,-351.173273,-351.16439,-351.163446,-351.206359,35.317,-2226.717569027,-2241.5857672731,-2254.626659311,-2071.7385337521 -gdb_84154,CC1C=C(C)CC2OC12,2.42241,1.53687,1.06011,1.7476,85.01,-0.2331,0.0278,0.261,1208.4044,0.182719,-387.101673,-387.092956,-387.092012,-387.134815,33.754,-2045.4546917781,-2058.6493235211,-2070.504223549,-1903.6257351071 -gdb_84155,CC1N=C(C)OC2CC12,2.46027,1.63898,1.11499,1.5356,80.36,-0.2384,0.0319,0.2702,1149.7749,0.171199,-403.161954,-403.153352,-403.152408,-403.195105,33.046,-1934.677390463,-1947.055005488,-1958.316909511,-1799.23145534 -gdb_84156,CC1=CC(N)C(=O)OC1,2.82235,1.34135,1.08203,4.5102,74.71,-0.2447,-0.0082,0.2365,1163.8553,0.148149,-439.118891,-439.11004,-439.109096,-439.152631,32.602,-1771.3217375471,-1781.7653698341,-1791.8412818471,-1649.360343325 -gdb_84157,CC1=CC(O)C(=N)OC1,2.84173,1.3558,0.97921,3.6127,75.9,-0.2511,0.0028,0.2539,1207.3893,0.147564,-439.104898,-439.096302,-439.095358,-439.138167,32.473,-1762.5410041101,-1773.144651192,-1783.220563205,-1640.284053149 -gdb_84158,CC1=CC(O)C(=O)CC1,2.63048,1.35728,0.97707,3.3408,78.26,-0.2443,-0.0236,0.2207,1230.2017,0.159022,-423.066927,-423.058179,-423.057235,-423.100309,33.225,-1887.3180312151,-1898.715477182,-1909.3843852,-1758.754614804 -gdb_84159,CC1=CC(O)C(=O)NC1,2.8737,1.32903,0.94815,4.4407,75.01,-0.2417,0.0096,0.2513,1225.2988,0.148337,-439.134723,-439.126096,-439.125152,-439.168107,32.503,-1781.2564600351,-1791.8406543381,-1801.9165663511,-1659.071672609 -gdb_84160,CC1=CC(O)C(=O)OC1,2.87914,1.35598,0.9792,4.1386,70.92,-0.2548,-0.0059,0.2489,1188.3474,0.135367,-459.005398,-458.996937,-458.995993,-459.038579,31.559,-1712.3747971051,-1722.174605158,-1731.6575211661,-1596.8001894851 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-gdb_84169,CC1=CN(C(=O)CC1)C,2.84527,1.3242,0.93766,3.1565,84.87,-0.204,0.0024,0.2064,1275.241,0.171425,-403.209936,-403.200745,-403.199801,-403.243889,33.966,-1964.7865273011,-1976.794539525,-1988.056443548,-1829.8438543961 -gdb_84170,CC1=CN(C(=O)NC1)C,2.94198,1.34422,0.93882,3.3003,81.66,-0.1977,0.0174,0.2151,1252.9557,0.160142,-419.268841,-419.259418,-419.258474,-419.30404,33.528,-1853.145773602,-1864.119023485,-1874.787931503,-1725.362350878 -gdb_84171,CC1=CN(C(=O)OC1)C,2.98866,1.36443,0.96322,4.4884,77.5,-0.2127,0.004,0.2167,1218.6691,0.147539,-439.140282,-439.131201,-439.130256,-439.174621,32.318,-1784.7447825661,-1795.044087783,-1805.119372287,-1663.159266235 -gdb_84172,CC1C=C(C=O)C2CC12,3.41472,1.17555,0.96653,3.512,84.29,-0.2454,-0.0548,0.1906,1245.9051,0.159546,-385.907429,-385.899186,-385.898242,-385.940253,31.617,-1923.907453496,-1935.6224190171,-1946.291327035,-1795.249910735 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-gdb_84325,CC1C=CC(=O)NC1=N,2.72449,1.4668,1.03621,1.9735,78.26,-0.2547,-0.0508,0.2038,1140.017,0.13788,-418.07272,-418.064627,-418.063683,-418.105998,30.609,-1730.4207009271,-1740.451432292,-1749.9343483001,-1614.8027951861 -gdb_84326,CC1C=CC(=O)OC1=N,2.60353,1.54395,1.11333,3.6388,73.79,-0.2761,-0.0621,0.2141,1088.1427,0.124843,-437.943889,-437.935862,-437.934918,-437.977065,29.734,-1661.8490274431,-1671.032621658,-1679.922541661,-1552.904679917 -gdb_84327,CN1C=CC(=O)[CH-]C1=[NH2+],3.18165,1.36704,0.96369,7.4632,80.81,-0.2021,-0.0005,0.2016,1177.8771,0.138132,-418.062781,-418.05456,-418.053615,-418.095372,31.46,-1724.183888976,-1734.134299189,-1743.616587688,-1608.134884552 -gdb_84328,CN1C=CC(=O)CC1=O,3.1823,1.35966,0.97054,4.3456,75.47,-0.2405,-0.0608,0.1797,1156.3789,0.124533,-437.958318,-437.949941,-437.948997,-437.992607,29.971,-1670.9033548041,-1679.8673208691,-1688.757240872,-1562.657424795 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-gdb_84333,OC1C=CC(=N)OC1=O,3.13992,1.4674,1.02536,1.5852,67.47,-0.2767,-0.0632,0.2135,1074.9033,0.101115,-473.867803,-473.860253,-473.859309,-473.900187,28.324,-1477.77114482,-1485.4763278311,-1493.1802558241,-1381.444748266 -gdb_84334,OC1C=CC(=O)CC1=O,2.49208,1.49934,1.15234,4.2228,69.5,-0.2537,-0.0763,0.1774,1058.2668,0.111752,-457.800355,-457.792177,-457.791233,-457.83356,29.889,-1584.0510891321,-1592.2513767441,-1600.548300742,-1481.8625035 -gdb_84335,OC1C=CC(=O)NC1=N,3.10217,1.42108,0.99827,0.8105,70.58,-0.2702,-0.0609,0.2093,1106.1362,0.11425,-453.997278,-453.989713,-453.988769,-454.029496,29.094,-1546.7469341001,-1555.3312572201,-1563.6281812181,-1443.5788069191 -gdb_84336,OC1C=CC(=O)OC1=N,3.16412,1.45135,1.027,1.4679,66.11,-0.287,-0.0723,0.2147,1071.6835,0.101125,-473.868031,-473.860509,-473.859565,-473.900336,28.298,-1477.9142168721,-1485.636970135,-1493.340898128,-1381.538247107 -gdb_84337,CC1C=CC(C#C)C1=O,2.68121,1.34984,1.07553,2.6074,79.99,-0.2404,-0.0252,0.2153,1163.6609,0.13408,-384.685077,-384.676305,-384.675361,-384.719166,32.62,-1784.722192242,-1794.3281000141,-1803.811016022,-1670.229410138 -gdb_84338,CC1C=CC(C#N)C1=O,2.68139,1.36018,1.08238,5.3442,74.77,-0.2656,-0.0444,0.2211,1135.9103,0.123846,-400.791663,-400.783275,-400.782331,-400.825483,30.512,-1703.0016951721,-1711.9593861471,-1720.84930615,-1594.7174871141 -gdb_84339,CN1C=CC(C#C)C1=O,3.05556,1.34656,1.03363,3.3821,77.84,-0.2182,-0.0091,0.2092,1151.1295,0.123132,-400.753369,-400.744644,-400.7437,-400.787044,31.779,-1678.9718655261,-1687.7180859681,-1696.608005971,-1570.596668663 -gdb_84340,CN1C=C[C-](C#N)C1=[NH2+],3.35291,1.30762,0.94849,6.2828,80.43,-0.2036,0.0096,0.2133,1181.5231,0.126042,-396.985983,-396.977314,-396.97637,-397.019328,31.591,-1664.064134213,-1672.84486765,-1681.734787653,-1555.121669214 -gdb_84341,CN1C=NC(C#C)C1=N,3.02813,1.36775,1.05468,4.1247,77.96,-0.2335,-0.0115,0.222,1137.9202,0.123985,-396.907947,-396.899235,-396.898291,-396.941754,31.411,-1615.095841889,-1623.849592439,-1632.739512442,-1506.443286048 -gdb_84342,CN1C=NC(C#C)C1=O,3.073,1.37194,1.05599,2.9996,73.4,-0.2488,-0.0241,0.2247,1120.0974,0.111916,-416.813001,-416.804454,-416.80351,-416.846698,30.417,-1567.78731087,-1575.7560476611,-1584.052971659,-1465.803293172 -gdb_84343,OC1C=CC(C#C)C1=O,3.1147,1.3095,1.0109,2.2229,72.69,-0.2548,-0.0363,0.2185,1137.7868,0.110545,-420.605947,-420.597548,-420.596604,-420.639264,31.225,-1598.7341722231,-1606.7964078551,-1615.093331853,-1496.8718912711 -gdb_84344,OC1C=CC(C#N)C1=O,3.10018,1.31833,1.01684,4.4613,67.54,-0.2773,-0.0554,0.2219,1110.5236,0.10019,-436.711305,-436.703241,-436.702297,-436.744486,29.206,-1516.2430941011,-1523.6263649951,-1531.330292988,-1420.672845892 -gdb_84345,CC1C(N=CN1C)C#N,2.77826,1.27643,1.01158,6.015,78.2,-0.2328,0.0049,0.2377,1208.3164,0.148127,-398.154212,-398.145215,-398.144271,-398.188335,32.314,-1769.28672586,-1779.638741833,-1789.714653846,-1647.461501091 -gdb_84346,CC1C(O)C=CC1C#C,2.11235,1.59296,1.30742,1.4693,81.53,-0.2551,0.0016,0.2568,1087.3995,0.158291,-385.865431,-385.856354,-385.85541,-385.899067,34.761,-1897.5533305141,-1908.744953529,-1919.413861547,-1769.405325061 -gdb_84347,CC1C(O)C=CC1C#N,2.15001,1.59331,1.29231,3.7655,76.31,-0.2736,-0.017,0.2566,1068.188,0.148146,-401.973479,-401.964788,-401.963843,-402.006898,32.613,-1816.7502516021,-1827.294912838,-1837.370197342,-1694.843450663 -gdb_84348,CC1C=CC(C#C)C1C,2.08602,1.53588,1.26539,0.6374,88.73,-0.2452,0.0163,0.2615,1147.7977,0.181786,-349.9377,-349.92841,-349.927466,-349.971238,36.083,-2079.2360112841,-2092.0717078791,-2103.926607907,-1937.9115718491 -gdb_84349,CC1C=CC(C#C)C1O,2.15179,1.58293,1.30148,1.3785,81.55,-0.2521,0.0083,0.2604,1087.2515,0.158403,-385.865953,-385.856964,-385.85602,-385.899239,34.687,-1897.8808902121,-1909.1277340191,-1919.796642037,-1769.5132566091 -gdb_84350,CC1C=CC(C#N)C1C,2.09638,1.55839,1.27558,3.9897,83.34,-0.2642,-0.0019,0.2623,1119.4002,0.1716,-366.047045,-366.038117,-366.037173,-366.080456,33.944,-1999.2468115451,-2011.4204861451,-2022.682390168,-1864.2200524341 -gdb_84351,CC1C=CC(C#N)C1O,3.2663,1.272,1.02159,3.6904,77.74,-0.2647,-0.0016,0.2631,1174.3452,0.147683,-401.973837,-401.965144,-401.9642,-402.007105,32.726,-1816.9748998241,-1827.5183060421,-1837.594218055,-1694.9733450261 -gdb_84352,CC1C=CC(C#N)N1C,2.58239,1.31361,1.06018,4.5095,81.96,-0.2279,-0.0041,0.2238,1204.9264,0.158852,-382.08246,-382.073406,-382.072462,-382.116312,33.473,-1872.8658714361,-1884.0712996491,-1894.740207667,-1744.4932177611 -gdb_84353,OC1C=CC(C#C)C1O,2.13724,1.67903,1.38786,2.254,74.24,-0.2522,-0.0098,0.2424,1015.4427,0.135384,-421.793164,-421.784679,-421.783735,-421.826033,32.88,-1715.8719047621,-1725.657280108,-1735.140196116,-1600.357538006 -gdb_84354,OC1C=CC(C#N)C1O,2.1694,1.68312,1.37663,4.2919,69.1,-0.2747,-0.0292,0.2455,996.0786,0.125081,-437.900961,-437.892826,-437.891882,-437.933751,30.776,-1634.9113210911,-1644.027144334,-1652.917064337,-1525.724755091 -gdb_84355,CC1(C)C=CC(O)C1=O,2.54374,1.46687,1.19214,2.5215,76.52,-0.2465,-0.0277,0.2188,1118.9142,0.157328,-423.056278,-423.046977,-423.046033,-423.090056,34.944,-1880.6356878741,-1891.6861213641,-1902.3550293821,-1752.3207650271 -gdb_84356,CC1(O)C=CC(O)C1=O,2.60989,1.48449,1.19436,1.5942,69.66,-0.2423,-0.0353,0.207,1075.8296,0.133606,-458.97963,-458.970561,-458.969616,-459.013414,33.781,-1696.2051451931,-1705.623427774,-1715.105716273,-1581.0089255001 -gdb_84357,CC1C=CC(C)(C)C1=O,2.43806,1.47016,1.20093,2.3316,84.02,-0.2348,-0.0156,0.2192,1164.8715,0.180794,-387.13523,-387.125574,-387.12463,-387.169515,36.33,-2066.512011291,-2079.1174120831,-2090.972312111,-1925.4002974071 -gdb_84358,CC1C=CC(C)(O)C1=O,2.50543,1.48466,1.20371,3.1888,77.32,-0.2357,-0.0234,0.2123,1123.9283,0.156569,-423.056118,-423.04639,-423.045446,-423.091173,35.449,-1880.5352864341,-1891.3177735811,-1901.9866815991,-1753.0216925801 -gdb_84359,CC1(C=CN(C1=O)C)C,2.58265,1.49878,1.2018,2.9627,81.89,-0.2086,0.0021,0.2106,1136.256,0.169887,-403.204891,-403.195318,-403.194374,-403.238839,35.465,-1961.620744396,-1973.389048182,-1984.650952205,-1826.674933946 -gdb_84360,CN1C=CC(C)(O)C1=O,2.6688,1.49774,1.19248,4.0396,74.97,-0.2172,-0.0186,0.1986,1098.7731,0.14603,-439.126061,-439.116663,-439.115719,-439.159968,34.422,-1775.820977077,-1785.9213619411,-1795.997273954,-1653.964376858 -gdb_84361,CN1C=NC(C)(C)C1=N,2.5977,1.51336,1.21435,3.4413,82.19,-0.2235,0.0005,0.224,1127.5781,0.170586,-399.365417,-399.355821,-399.354877,-399.399586,35.217,-1901.477144291,-1913.230387861,-1924.492291884,-1766.309823164 -gdb_84362,CC1(C(=O)N(C=N1)C)C,2.6189,1.51982,1.22413,2.3586,77.52,-0.2427,-0.0118,0.2309,1107.6499,0.158601,-419.270119,-419.260674,-419.25973,-419.304136,34.222,-1853.947730104,-1864.907174789,-1875.576082807,-1725.422591742 -gdb_84363,CC1(C)C=CC(O)C1O,2.53019,1.42486,1.17926,1.1494,79.66,-0.2525,0.0064,0.2589,1152.4002,0.181631,-424.237212,-424.227697,-424.226753,-424.271304,36.71,-1993.8307813661,-2006.5240334181,-2018.378933446,-1852.3419345731 -gdb_84364,CC1(O)C=CC(O)C1O,2.59843,1.44099,1.19311,1.8536,72.63,-0.2549,-0.0021,0.2528,1103.8456,0.157684,-460.164241,-460.154831,-460.153887,-460.198184,35.791,-1811.7075892781,-1822.6889967781,-1833.357904796,-1683.2401817441 -gdb_84365,CC1C(O)C=CC1(C)C,2.21213,1.52689,1.2192,1.6623,86.25,-0.2498,0.011,0.2608,1172.6266,0.204704,-388.309222,-388.299353,-388.298408,-388.34295,38.603,-2175.350937305,-2189.599784168,-2202.640048697,-2020.518739136 -gdb_84366,CC1C(O)C=CC1(C)O,2.24046,1.54874,1.22979,2.3769,79.17,-0.251,0.0043,0.2552,1125.1977,0.180946,-424.236249,-424.226582,-424.225638,-424.269866,37.53,-1993.2264901991,-2005.824360883,-2017.679260911,-1851.439576631 -gdb_84367,CC1C=CC(C)(C)C1C,2.44063,1.361,1.14444,0.1607,93.57,-0.233,0.0267,0.2596,1262.2994,0.228447,-352.379199,-352.369327,-352.368383,-352.412785,39.612,-2355.5953674471,-2371.6200647801,-2385.846948828,-2187.5591249 -gdb_84368,CC1C=CC(C)(C)C1O,2.26091,1.5266,1.2223,1.2538,86.8,-0.238,0.0251,0.2632,1174.6382,0.204455,-388.308208,-388.298186,-388.297242,-388.342183,38.757,-2174.714643179,-2188.8674811651,-2201.908373203,-2020.037439733 -gdb_84369,CC1C=CC(C)(O)C1C,2.23029,1.57432,1.23786,1.1976,86.67,-0.243,0.0162,0.2593,1164.6678,0.204274,-388.312086,-388.302122,-388.301177,-388.345849,38.86,-2177.1481230811,-2191.3373565891,-2204.377621118,-2022.3378877271 -gdb_84370,CC1C=CC(C)(O)C1O,2.59269,1.40927,1.1847,2.6243,79.51,-0.2413,0.0204,0.2617,1157.4947,0.180737,-424.240951,-424.231222,-424.230278,-424.274793,37.451,-1996.1770375171,-2008.7360026431,-2020.590902671,-1854.5313134741 -gdb_84371,CC1(C)C(O)C=CC1O,2.17944,1.58594,1.20664,1.4517,78.72,-0.2562,0.0004,0.2567,1126.9284,0.181316,-424.235001,-424.22553,-424.224586,-424.268436,37.216,-1992.4433589671,-2005.164221415,-2017.019121443,-1850.542238761 -gdb_84372,CC1(O)C(O)C=CC1O,2.2084,1.6047,1.22125,2.4979,71.86,-0.2485,-0.0045,0.244,1084.231,0.157571,-460.162285,-460.153047,-460.152103,-460.195657,36.092,-1810.4801816741,-1821.569520722,-1832.23842874,-1681.654466501 -gdb_84373,CC1C=CC(C)C1(C)C,1.73433,1.66764,1.42533,0.0725,93.06,-0.236,0.0286,0.2646,1184.2949,0.228349,-352.380125,-352.370215,-352.369271,-352.413715,39.619,-2356.1764407811,-2372.1772927721,-2386.40417682,-2188.1427082701 -gdb_84374,CC1C=CC(C)C1(C)O,1.77661,1.68783,1.42545,1.3261,86.13,-0.2375,0.0287,0.2661,1142.1713,0.204499,-388.309281,-388.299536,-388.298591,-388.342813,38.59,-2175.3879603361,-2189.7146183151,-2202.754882844,-2020.4327704031 -gdb_84375,CC1C=CC(O)C1(C)C,2.17307,1.56205,1.187,1.532,85.88,-0.2415,0.0124,0.2539,1179.3442,0.204703,-388.308008,-388.298285,-388.297341,-388.341604,38.494,-2174.589141379,-2188.9296045561,-2201.970496594,-2019.6741120221 -gdb_84376,CC1C=CC(O)C1(C)O,2.22588,1.57986,1.19706,1.6153,78.94,-0.2396,0.008,0.2476,1135.2089,0.181161,-424.23694,-424.227501,-424.226557,-424.270313,37.283,-1993.6600989181,-2006.4010416541,-2018.2559416821,-1851.720073154 -gdb_84377,CC1C=CC(C)C11CC1,1.86369,1.80046,1.30742,0.0628,90.39,-0.2351,0.0278,0.263,1149.458,0.205993,-351.160724,-351.151632,-351.150688,-351.194131,35.997,-2218.8429585861,-2233.5800074511,-2246.620899489,-2064.0653537001 -gdb_84378,CC1C=CC(C)C11CO1,1.867,1.8439,1.3032,1.756,83.07,-0.245,0.0209,0.2659,1115.0308,0.182008,-387.08743,-387.078546,-387.077601,-387.120772,34.391,-2036.517081091,-2049.6069188311,-2061.46119135,-1894.8136262201 -gdb_84379,CC1C=CC(O)C11CC1,1.98459,1.82629,1.21403,1.7095,83.41,-0.249,0.0135,0.2624,1122.9916,0.182809,-387.088174,-387.079409,-387.078464,-387.122187,34.526,-2036.983947787,-2050.1484590981,-2062.002731617,-1895.7015514551 -gdb_84380,CC1C=CC(O)C11CN1,1.97423,1.84438,1.23158,3.1265,79.86,-0.2359,0.0081,0.244,1099.9055,0.171556,-403.128601,-403.11993,-403.118986,-403.16249,33.687,-1913.7480827861,-1926.0823996901,-1937.344303713,-1778.7652493051 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-gdb_85025,CC1OC(=N)N(C)C1=O,2.34861,1.74104,1.06996,1.2948,72,-0.2564,-0.0058,0.2506,1112.9964,0.136255,-455.217282,-455.208467,-455.207523,-455.251022,31.62,-1684.458804222,-1694.03584658,-1703.518762588,-1568.874783967 -gdb_85026,CC1OC(=O)C(C)C1=O,2.24975,1.66648,1.05372,1.9402,68.62,-0.258,-0.0468,0.2112,1132.51,0.134172,-459.036218,-459.02726,-459.026316,-459.070456,32.023,-1731.7146244851,-1741.2025605651,-1750.6854765731,-1616.803293878 -gdb_85027,CC1OC(=O)C(O)C1=O,2.37699,1.66363,1.05548,2.4736,62.02,-0.265,-0.0542,0.2108,1086.5368,0.110635,-494.951247,-494.942758,-494.941814,-494.984668,30.608,-1542.0613243971,-1550.065829201,-1558.362753199,-1439.752257037 -gdb_85028,CC1OC(=O)N(C)C1=N,2.34898,1.73639,1.06882,2.2652,71.06,-0.2618,-0.0032,0.2587,1112.3069,0.136452,-455.219639,-455.21093,-455.209985,-455.253187,31.411,-1685.937842935,-1695.5814012471,-1705.0636897461,-1570.2333409521 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-gdb_85033,CN1C(=O)CC(O)C1=O,2.49047,1.61,1.01827,0.8189,66.72,-0.2626,-0.026,0.2366,1113.3702,0.124165,-475.104839,-475.09609,-475.095145,-475.139199,30.943,-1626.1707482301,-1634.900653438,-1643.789945932,-1517.7133476881 -gdb_85034,CN1CC(=N)N(C)C1=O,2.54437,1.61834,1.00803,0.742,76.31,-0.2352,0.0083,0.2435,1162.6612,0.148505,-435.335108,-435.325849,-435.324904,-435.369505,32.464,-1746.124741161,-1756.311722267,-1766.387006771,-1624.215430186 -gdb_85035,CN1CC(=O)C(O)C1=N,2.49635,1.58195,1.01678,2.6347,71.52,-0.2283,-0.0452,0.1831,1137.7897,0.135245,-455.169166,-455.160137,-455.159193,-455.203196,32.372,-1654.2655811781,-1663.70833661,-1673.191252618,-1538.863538533 -gdb_85036,CN1CC(=O)C(O)C1=O,2.52238,1.57312,1.01068,4.2109,67.12,-0.2519,-0.0486,0.2034,1125.9449,0.123117,-475.069915,-475.061106,-475.060162,-475.103655,31.376,-1604.255623914,-1612.947878582,-1621.837798585,-1495.409167792 -gdb_85037,CN1CC(=O)N(C)C1=N,2.55726,1.60592,1.00574,0.6839,76.32,-0.2253,0.0015,0.2268,1161.9402,0.148173,-435.328103,-435.318771,-435.317827,-435.362814,32.688,-1741.729040616,-1751.870213565,-1761.946125578,-1620.016767467 -gdb_85038,CN1CC(=O)N(C1=O)C,2.57554,1.61084,1.00991,2.1399,71.33,-0.2511,-0.0052,0.2459,1143.0258,0.136203,-455.23838,-455.229127,-455.228183,-455.273333,31.599,-1697.697989104,-1707.00018252,-1716.483098528,-1582.875137266 -gdb_85039,OC1CC(=O)C(O)C1=O,2.51823,1.53582,1.03038,2.389,61.96,-0.2616,-0.0651,0.1965,1092.9746,0.110455,-494.930004,-494.92163,-494.920686,-494.963246,30.906,-1528.7311507101,-1536.807819049,-1545.1047430471,-1426.3097592391 -gdb_85040,CC1C(C)C(=O)CN1C,2.24195,1.5268,1.02105,2.8109,82.81,-0.2218,-0.0156,0.2062,1239.4616,0.193213,-404.375111,-404.365493,-404.364549,-404.40919,36.378,-2068.0927064621,-2081.6098778311,-2094.057773864,-1919.8581379191 -gdb_85041,CC1C(O)C(=O)CN1C,2.25243,1.5049,1.14108,2.3973,75.12,-0.2157,-0.0316,0.1841,1158.0013,0.169443,-440.296178,-440.286655,-440.285711,-440.331099,35.137,-1882.2283057161,-1894.027357443,-1905.289261466,-1747.637037851 -gdb_85042,CC1C(O)C(O)CC1=O,2.24108,1.58081,1.17884,1.0875,70.36,-0.2445,-0.0314,0.2132,1098.2605,0.158289,-460.191484,-460.182361,-460.181417,-460.225452,34.481,-1828.8028169651,-1839.9643195481,-1850.6332275661,-1700.3510971561 -gdb_85043,CC1C(O)CC(=O)C1C,2.37433,1.41888,1.03545,2.3117,77.87,-0.2354,-0.0152,0.2202,1214.2465,0.181403,-424.264615,-424.255072,-424.254128,-424.298601,36.249,-2011.0264104931,-2023.702092293,-2035.556992321,-1869.471047746 -gdb_85044,CC1C(O)CC(=O)C1O,2.48204,1.43411,1.08408,3.0857,70.78,-0.2523,-0.0297,0.2226,1142.7581,0.157993,-460.190078,-460.180921,-460.179977,-460.223643,34.71,-1827.9205393111,-1839.0607065881,-1849.7296146061,-1699.215933375 -gdb_85045,CC1C(O)CC(=O)N1C,2.1878,1.65581,1.08315,2.8755,75.96,-0.2403,0.0262,0.2665,1157.5307,0.170877,-440.336503,-440.327163,-440.326219,-440.370337,34.882,-1907.5326061411,-1919.446492015,-1930.708396038,-1772.259235993 -gdb_85046,CC1CC(=O)C(C)C1C,2.33199,1.39916,1.02328,2.845,85.02,-0.2319,-0.0104,0.2215,1273.434,0.204856,-388.340162,-388.330358,-388.329414,-388.374378,37.476,-2194.7660657651,-2209.055700713,-2222.096592751,-2040.240091988 -gdb_85047,CC1CC(=O)C(C)C1O,2.43889,1.42782,1.04751,2.8687,78.37,-0.2336,-0.0113,0.2223,1216.4551,0.181315,-424.269322,-424.259743,-424.258799,-424.303401,36.202,-2013.9800953561,-2026.6331868321,-2038.4880868601,-1872.483090946 -gdb_85048,CC1CC(=O)C(C)N1C,2.25607,1.50268,0.97734,2.7464,83.21,-0.2224,-0.0151,0.2072,1269.4103,0.192752,-404.38059,-404.370836,-404.369892,-404.414969,36.642,-2071.5308282731,-2084.962658418,-2097.410554451,-1923.48451243 -gdb_85049,CC1CC(=O)C(O)C1C,2.44175,1.41363,1.07068,2.7451,77.76,-0.2506,-0.026,0.2246,1200.5684,0.181633,-424.266868,-424.257518,-424.256574,-424.300537,35.836,-2012.4401882701,-2025.236979307,-2037.0918793351,-1870.68590517 -gdb_85050,CC1CC(=O)C(O)C1O,2.57349,1.45712,1.10581,2.055,71.02,-0.2556,-0.0305,0.2251,1137.3868,0.158682,-460.197835,-460.189004,-460.18806,-460.231093,33.877,-1832.7881266241,-1844.132861835,-1854.8017698531,-1703.890875425 -gdb_85051,CC1CC(=O)N(C)C1C,2.4094,1.43278,1.01817,3.7937,83.03,-0.2318,0.0396,0.2713,1252.263,0.194526,-404.410813,-404.401178,-404.400234,-404.444873,36.176,-2090.4960327801,-2104.0025364961,-2116.450432529,-1942.249541566 -gdb_85052,CC1NC(=O)C(C)C1C,2.32811,1.4805,1.04381,3.7792,82.26,-0.2339,0.0372,0.2711,1233.112,0.194719,-404.412438,-404.402946,-404.402002,-404.446176,36.528,-2091.515734905,-2105.111972408,-2117.559868441,-1943.067185793 -gdb_85053,CC1NC(=O)C(C)C1O,2.25372,1.54638,1.14105,4.3849,75.08,-0.2368,0.0349,0.2717,1140.9968,0.170925,-440.335893,-440.326402,-440.325458,-440.369973,35.499,-1907.149825651,-1918.968957666,-1930.230861689,-1772.030822717 -gdb_85054,CC1NC(=O)C(O)C1C,2.31783,1.53557,1.18113,2.8579,75.04,-0.238,0.0219,0.2599,1128.503,0.171537,-440.337118,-440.327948,-440.327004,-440.370619,34.98,-1907.918524176,-1919.93908658,-1931.200990603,-1772.436193531 -gdb_85055,CC1NC(=O)C(O)C1O,2.36585,1.57173,1.19366,1.639,67.77,-0.2464,0.011,0.2574,1074.5248,0.148116,-476.264108,-476.255219,-476.254275,-476.2975,33.629,-1725.7708592371,-1736.190018673,-1746.265930686,-1603.335068211 -gdb_85056,CC1NC(=O)N(C)C1C,2.19308,1.67315,1.07497,3.9958,79.4,-0.2306,0.0595,0.2902,1182.6265,0.183423,-420.470543,-420.461103,-420.460159,-420.504317,35.507,-1979.372974006,-1992.112661724,-2003.967561752,-1837.324389185 -gdb_85057,CC1OC(=N)C(C)C1C,2.1977,1.54199,1.14721,3.2091,82.67,-0.25,0.0331,0.2831,1188.1357,0.194482,-404.38626,-404.376778,-404.375834,-404.420109,36.256,-2075.088804303,-2088.691316896,-2101.139212929,-1926.70990869 -gdb_85058,CC1OC(=N)C(C)C1O,2.25117,1.57989,1.15983,3.6797,75.93,-0.2533,0.0295,0.2828,1133.8729,0.170674,-440.310505,-440.301093,-440.300149,-440.344586,35.164,-1891.218627159,-1903.0873323851,-1914.349236408,-1756.100251734 -gdb_85059,CC1OC(=N)C(O)C1C,2.33265,1.5525,1.20775,2.0167,76.09,-0.2593,0.0183,0.2776,1120.8057,0.171192,-440.313788,-440.304675,-440.303731,-440.34722,34.762,-1893.278739206,-1905.335069623,-1916.5969736461,-1757.75311044 -gdb_85060,CC1OC(=N)C(O)C1O,2.37711,1.59596,1.21834,0.819,68.73,-0.2658,0.0061,0.2719,1066.6038,0.147713,-476.239886,-476.231041,-476.230097,-476.273268,33.412,-1710.5713362391,-1721.018106071,-1731.094018084,-1588.129270123 -gdb_85061,CC1OC(=O)C(C)C1C,2.3337,1.52108,1.07436,4.2901,78.04,-0.2582,0.0181,0.2764,1199.0943,0.182185,-424.291884,-424.2826,-424.281656,-424.325514,35.271,-2028.137953414,-2040.976160045,-2052.831060073,-1886.3591974631 -gdb_85062,CC1OC(=O)C(C)C1O,2.38852,1.56943,1.09606,5.147,71.59,-0.26,0.018,0.278,1145.6269,0.158429,-460.218538,-460.209418,-460.208474,-460.252121,34.073,-1845.7794454511,-1856.942830561,-1867.611738579,-1717.086134677 -gdb_85063,CC1OC(=O)C(N)C1C,2.3451,1.53767,1.08765,3.2759,74.36,-0.2412,0.0127,0.2539,1167.3617,0.17141,-440.335497,-440.326233,-440.325289,-440.369165,34.871,-1906.901332087,-1918.862908645,-1930.124812668,-1771.523795445 -gdb_85064,CC1OC(=O)C(N)C1O,2.46195,1.59832,1.12688,3.7276,68.07,-0.2693,0.0047,0.274,1100.5601,0.14849,-476.268352,-476.25982,-476.258876,-476.301287,32.537,-1728.4340074331,-1739.077187582,-1749.153099595,-1605.7114447941 -gdb_85065,CC1OC(=O)C(O)C1C,2.34054,1.55454,1.20595,3.2334,70.95,-0.2588,0.0022,0.2611,1102.3652,0.158966,-460.213714,-460.204718,-460.203774,-460.247092,33.859,-1842.7523420351,-1853.9935382611,-1864.6624462791,-1713.930391916 -gdb_85066,CC1OC(=O)C(O)C1O,2.38755,1.59406,1.21693,1.878,63.69,-0.2654,-0.0099,0.2555,1048.7451,0.135467,-496.139164,-496.130432,-496.129488,-496.172449,32.536,-1659.6383132361,-1669.267438841,-1678.750354849,-1543.87294288 -gdb_85067,CC1OC(=O)N(C)C1C,2.41148,1.55455,1.06956,4.9279,75.57,-0.2418,0.0594,0.3012,1178.9104,0.170758,-440.350406,-440.340981,-440.340037,-440.384556,34.454,-1916.2568637681,-1928.1174113771,-1939.3793154,-1781.181786464 -gdb_85068,OC1CC(=O)C(O)C1O,2.59578,1.49012,1.12659,1.0673,63.62,-0.2575,-0.0375,0.22,1075.9492,0.135351,-496.122839,-496.114393,-496.113449,-496.155924,32.384,-1649.3942288111,-1659.20282199,-1668.6857379981,-1533.5033566551 -gdb_85069,CC1C=CC(O)CC1=O,2.53034,1.32468,1.02043,3.0687,77.64,-0.2414,-0.0189,0.2224,1211.5376,0.159033,-423.058187,-423.04933,-423.048386,-423.091937,33.47,-1881.833602555,-1893.1626500411,-1903.831558059,-1753.501109456 -gdb_85070,CC1CC(=O)C(C)C=C1,2.52131,1.31764,1.0096,2.6775,85.05,-0.2341,-0.0111,0.223,1269.1815,0.182401,-387.134771,-387.125599,-387.124655,-387.168915,34.733,-2066.2239846601,-2079.1330998081,-2090.987999836,-1925.0237920071 -gdb_85071,CC1CC(=O)C(O)C=C1,2.42327,1.37169,1.07889,4.1174,77.84,-0.2314,-0.0207,0.2107,1189.677,0.158968,-423.053972,-423.045023,-423.044079,-423.08777,33.574,-1879.1886521201,-1890.459968778,-1901.1288767961,-1750.886279453 -gdb_85072,CC1CC(=O)N(C)C=C1,3.04808,1.28462,0.93839,2.8849,83.49,-0.2112,-0.0021,0.2092,1276.6774,0.171614,-403.205584,-403.19655,-403.195606,-403.239354,33.755,-1962.055608133,-1974.16213927,-1985.424043293,-1826.998101081 -gdb_85073,CC1NC(=O)C(C)C=C1,2.51053,1.40753,1.04306,3.5682,82.41,-0.2377,0.0114,0.2491,1218.6834,0.171858,-403.206362,-403.197374,-403.19643,-403.240518,33.941,-1962.543810135,-1974.6792066861,-1985.941110709,-1827.728521557 -gdb_85074,CC1NC(=O)C(O)C=C1,2.28186,1.56494,1.25317,4.5922,74.57,-0.2376,-0.0115,0.2261,1081.9182,0.147993,-439.120871,-439.111981,-439.111037,-439.154927,32.981,-1772.5642053671,-1782.983364803,-1793.059276816,-1650.801103989 -gdb_85075,CC1NC(=O)N(C)C=C1,2.86012,1.40168,1.02192,3.078,80.21,-0.2041,0.013,0.2171,1198.8717,0.160394,-419.267118,-419.257974,-419.257029,-419.301825,33.357,-1852.064575595,-1863.212900489,-1873.881180998,-1723.972418443 -gdb_85076,CC1OC(=N)C(C)C=C1,2.41333,1.46431,1.10668,2.9752,83.23,-0.2503,0.0111,0.2613,1188.9128,0.171054,-403.176218,-403.167145,-403.1662,-403.210806,33.925,-1943.628178839,-1955.710237125,-1966.971513639,-1809.083974149 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-gdb_85245,CC1OC(=O)C2(N)CC12,2.67719,1.59078,1.15382,3.3184,71.87,-0.2452,0.0112,0.2564,1086.5235,0.148472,-439.120264,-439.111904,-439.11096,-439.152858,32.097,-1772.1833074041,-1782.93504661,-1793.010958623,-1649.502787868 -gdb_85246,CC1OC(=O)C2(O)CC12,2.75243,1.59416,1.16203,3.4117,68.41,-0.2594,0.0024,0.2618,1061.0601,0.135444,-458.997126,-458.988938,-458.987994,-459.029572,31.365,-1707.1840426571,-1717.1551606671,-1726.6380766751,-1591.148215922 -gdb_85247,CN1CC(=O)C2(C)CC12,2.67779,1.52713,1.11823,2.9882,79.93,-0.2147,-0.0127,0.2019,1145.0511,0.170342,-403.157408,-403.14855,-403.147606,-403.190554,33.763,-1931.824734549,-1944.04170727,-1955.303611293,-1796.375661881 -gdb_85248,CN1CC(=O)C2(O)CC12,2.80522,1.54319,1.12919,2.7166,73.05,-0.2212,-0.027,0.1942,1090.7229,0.146607,-439.079332,-439.070868,-439.069923,-439.112041,32.479,-1746.4981090161,-1757.184587286,-1767.2598717901,-1623.889753015 -gdb_85249,OC1CC(=O)C2(O)CC12,2.80044,1.50254,1.10609,2.5176,69.02,-0.2471,-0.0236,0.2235,1076.0078,0.135298,-458.974504,-458.966286,-458.965342,-459.007042,31.91,-1692.9885340591,-1702.9408267991,-1712.4237428071,-1577.010438152 -gdb_85250,CC1CC(=O)C2(CC2)C1,2.78973,1.32136,0.99934,2.8824,83.62,-0.2344,-0.011,0.2234,1252.2556,0.182878,-387.126176,-387.117508,-387.116564,-387.159378,33.797,-2060.830544805,-2074.055924489,-2085.910824517,-1919.039238674 -gdb_85251,CC1CC(=O)C2(CC2)O1,2.45134,1.60107,1.20388,2.0183,76.36,-0.2367,-0.0215,0.2153,1097.7755,0.158264,-423.045555,-423.03707,-423.036126,-423.078766,32.586,-1873.906908867,-1885.4693897011,-1896.1382977191,-1745.236188417 -gdb_85252,CC1CC(=O)C2(CN2)C1,2.85526,1.3274,1.00578,2.5399,80.19,-0.2443,-0.0248,0.2196,1225.4109,0.171743,-403.167713,-403.159209,-403.158264,-403.200762,32.815,-1938.2912147941,-1950.730325701,-1961.991602215,-1802.781273753 -gdb_85253,CC1CC(=O)C2(CO2)C1,2.81839,1.33649,0.99974,3.6923,76.14,-0.2384,-0.0317,0.2067,1213.7105,0.158615,-423.042176,-423.033716,-423.032772,-423.075331,32.276,-1871.7865559561,-1883.3647245151,-1894.0336325331,-1743.080695002 -gdb_85254,CC1CC2(CC2)C(=N)O1,2.51776,1.54956,1.1777,3.0763,80.27,-0.2476,0.0307,0.2783,1126.5276,0.172014,-403.170978,-403.162567,-403.161623,-403.204049,32.719,-1940.3400316791,-1952.8375009231,-1964.099404946,-1804.8438958361 -gdb_85255,CC1CC2(CC2)C(=O)N1,2.55148,1.49964,1.1482,3.7305,79.76,-0.2378,0.0347,0.2725,1142.9482,0.172398,-403.196084,-403.187569,-403.186625,-403.229286,32.998,-1956.0942726331,-1968.5264809411,-1979.788384964,-1820.6803404691 -gdb_85256,CC1CC2(CC2)C(=O)O1,2.59007,1.52717,1.16848,4.3256,75.43,-0.2618,0.0159,0.2778,1114.8639,0.159959,-423.074175,-423.065892,-423.064948,-423.107285,31.69,-1891.8662164471,-1903.5554540991,-1914.2243621171,-1763.1321175881 -gdb_85257,CC1CC2(CN2)C(=N)O1,2.47221,1.61011,1.20116,4.1512,76.82,-0.2501,0.0204,0.2705,1094.0807,0.160559,-419.20569,-419.197425,-419.19648,-419.238586,31.892,-1813.5179527431,-1825.2178580481,-1835.8861385571,-1684.2893767921 -gdb_85258,CC1CC2(CN2)C(=O)N1,2.50788,1.54768,1.16374,4.9351,76.17,-0.2326,0.0251,0.2577,1114.346,0.160937,-419.230492,-419.222102,-419.221158,-419.263633,32.202,-1829.0814309611,-1840.7028976411,-1851.371805659,-1700.0065947151 -gdb_85259,CC1CC2(CN2)C(=O)O1,2.53794,1.58252,1.19158,5.4212,71.86,-0.2532,0.0047,0.2579,1083.125,0.14844,-439.107957,-439.0998,-439.098855,-439.140965,30.913,-1764.4605541411,-1775.3396776741,-1785.4149621781,-1642.039823331 -gdb_85260,CC1CC2(CO2)C(=N)O1,2.49288,1.62953,1.21211,3.2485,73.31,-0.2568,0.0064,0.2632,1072.3644,0.147759,-439.089115,-439.080932,-439.079988,-439.122027,31.193,-1752.6370295631,-1763.4998378621,-1773.5757498751,-1630.1560578891 -gdb_85261,CC1CC2(CO2)C(=O)N1,2.54791,1.55133,1.16336,4.2427,72.7,-0.2395,0.0116,0.251,1098.0938,0.14817,-439.11371,-439.105413,-439.104469,-439.146902,31.464,-1768.0706134181,-1778.861885691,-1788.937797704,-1645.7653442641 -gdb_85262,CC1CC2(CO2)C(=O)O1,2.5691,1.59251,1.19534,4.3982,68.42,-0.2613,-0.0098,0.2515,1064.8664,0.135613,-458.990132,-458.982055,-458.981111,-459.023206,30.214,-1702.7952447111,-1712.83601622,-1722.3189322281,-1587.1534936281 -gdb_85263,CC1OC(=N)C2(CC2)O1,2.55661,1.63626,1.20298,2.0305,73.79,-0.2455,0.0215,0.267,1075.8527,0.147189,-439.095267,-439.086986,-439.086042,-439.128434,31.568,-1756.497464931,-1767.298777348,-1777.374689361,-1634.176508052 -gdb_85264,CC1OC(=O)C2(CC2)O1,2.82049,1.51734,1.10975,3.0804,69.7,-0.2571,0.0041,0.2612,1105.5985,0.135122,-458.998593,-458.990466,-458.989522,-459.031475,30.565,-1708.1045983601,-1718.1139944191,-1727.5969104271,-1592.342365549 -gdb_85265,CN1CC(=O)C2(C1)CC2,2.50317,1.54687,1.19033,2.3726,79.36,-0.2099,-0.0166,0.1934,1116.7253,0.17122,-403.151515,-403.142941,-403.141997,-403.184786,32.829,-1928.126824012,-1940.522009289,-1951.783913312,-1792.756189969 -gdb_85266,CN1CC(=O)C2(CN2)C1,2.55619,1.55285,1.18911,2.014,76.02,-0.2149,-0.0306,0.1843,1094.5533,0.160177,-419.192284,-419.1839,-419.182956,-419.225346,31.806,-1805.105567089,-1816.730798823,-1827.399706841,-1675.981157632 -gdb_85267,CN1CC(=O)C2(CO2)C1,2.53888,1.55597,1.18773,3.1497,71.87,-0.2157,-0.038,0.1777,1081.9619,0.146996,-439.066202,-439.057843,-439.056899,-439.099392,31.313,-1738.258915846,-1749.011282561,-1759.087194574,-1615.952391674 -gdb_85268,OC1CC(=O)C2(CC2)C1,2.82113,1.33212,1.00437,2.0926,76.31,-0.2375,-0.016,0.2215,1194.3141,0.1593,-423.049282,-423.040862,-423.039917,-423.082312,32.626,-1876.2456349101,-1887.8489038291,-1898.517184338,-1747.4613353311 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-gdb_85405,CC1CC(=O)NC(N)=N1,1.92052,1.76171,0.95199,2.6308,75.81,-0.236,-0.0023,0.2337,1214.6587,0.149482,-435.337244,-435.328753,-435.327809,-435.370178,32.732,-1747.465100385,-1758.134008403,-1768.2099204161,-1624.6377437431 -gdb_85406,CC1CC(=O)OC(C)=N1,1.95634,1.74506,0.96374,2.2412,74.8,-0.2693,-0.0196,0.2496,1220.7301,0.146857,-439.153773,-439.145026,-439.144082,-439.187254,32.371,-1793.2105064851,-1803.719399708,-1813.7953117211,-1671.086587432 -gdb_85407,CC1NC(=O)CC(C)=C1,1.8697,1.65546,0.93247,3.7323,83.46,-0.2363,0.0162,0.2525,1289.8845,0.171304,-403.212423,-403.20326,-403.202316,-403.246655,34.327,-1966.347142184,-1978.37272466,-1989.634628683,-1831.57954429 -gdb_85408,CC1NC(=O)NC(C)=C1,1.92315,1.73962,0.9902,3.4699,79.62,-0.2077,0.0186,0.2263,1224.5978,0.160252,-419.279746,-419.270629,-419.269685,-419.313863,34.129,-1859.988759247,-1871.154026884,-1881.822934902,-1731.526371785 -gdb_85409,CC1OC(=N)CC(C)=C1,1.96819,1.64675,0.98488,3.3084,84.12,-0.2455,0.014,0.2595,1254.7325,0.170548,-403.182696,-403.173437,-403.172493,-403.21779,34.252,-1947.693182141,-1959.658523753,-1970.920427776,-1813.466497005 -gdb_85410,CC1OC(=O)CC(C)=C1,1.97164,1.63502,0.95816,4.3864,79.4,-0.2537,0.0092,0.2629,1253.3792,0.158245,-423.085354,-423.076211,-423.075267,-423.120575,33.377,-1898.8811395581,-1910.0307194701,-1920.699627488,-1771.471712198 -gdb_85411,CC1OC(=O)NC(C)=C1,2.07261,1.7124,1.04616,4.6711,75.48,-0.2215,0.0067,0.2282,1170.8012,0.147686,-439.153569,-439.144781,-439.143837,-439.187155,32.758,-1793.0824946491,-1803.5656600031,-1813.6415720161,-1671.024464041 -gdb_85412,CC1(C)CC(=O)CC1O,2.39139,1.37544,1.09859,2.4759,77.96,-0.2359,-0.016,0.2199,1191.7754,0.180581,-424.266264,-424.256694,-424.25575,-424.30013,36.828,-2012.061172834,-2024.719911891,-2036.574811919,-1870.4305090071 -gdb_85413,CC1(C)NC(=O)CC1O,2.27288,1.46547,1.20187,3.0451,75.01,-0.242,0.0269,0.2689,1136.5895,0.170199,-440.340944,-440.33164,-440.330696,-440.374473,35.942,-1910.31937361,-1922.255849808,-1933.517753831,-1774.854613217 -gdb_85414,CC1(C)OC(=N)CC1O,2.38949,1.46415,1.14574,2.8166,76.45,-0.2535,0.0309,0.2843,1151.415,0.169717,-440.317753,-440.308369,-440.307425,-440.351419,35.814,-1895.766812391,-1907.653087869,-1918.914991892,-1760.388020731 -gdb_85415,CC1(C)OC(=O)CC1O,2.26909,1.52618,1.2494,4.645,71.32,-0.2592,0.0175,0.2767,1099.9489,0.157548,-460.220156,-460.211019,-460.210075,-460.253603,34.733,-1846.7947550131,-1857.94747247,-1868.616380488,-1718.0161030151 -gdb_85416,CC1(O)CC(=O)CC1O,2.43487,1.38809,1.10481,3.0603,70.85,-0.2415,-0.0195,0.222,1146.4008,0.157037,-460.194935,-460.185687,-460.184742,-460.228519,35.586,-1830.9683505241,-1842.051414482,-1852.719694991,-1702.2756672591 -gdb_85417,CC1CC(=N)OC1(C)C,2.18038,1.5131,1.22768,3.3672,83,-0.2496,0.0347,0.2842,1170.1752,0.19366,-404.392146,-404.382761,-404.381817,-404.425685,36.724,-2078.7823222771,-2092.4457032431,-2104.893599276,-1930.208898874 -gdb_85418,CC1CC(=O)CC1(C)C,2.20261,1.41403,1.15254,2.9496,84.62,-0.2333,-0.0119,0.2214,1217.3878,0.204498,-388.338789,-388.32919,-388.328246,-388.372619,37.739,-2193.9044959081,-2208.322770201,-2221.363662239,-2039.136303657 -gdb_85419,CC1CC(=O)CC1(C)O,2.27193,1.43804,1.17486,3.0508,77.78,-0.2339,-0.011,0.2229,1165.7827,0.180697,-424.269563,-424.260143,-424.259199,-424.303296,36.687,-2014.1313250251,-2026.8841904321,-2038.7390904601,-1872.417202501 -gdb_85420,CC1CC(=O)NC1(C)C,2.31323,1.40335,1.09982,4.0111,82.18,-0.2334,0.0394,0.2727,1219.4969,0.193849,-404.415833,-404.40629,-404.405346,-404.44947,37.174,-2093.6461279601,-2107.2103625041,-2119.658258537,-1945.1342004391 -gdb_85421,CC1CC(=O)OC1(C)C,2.18778,1.51581,1.22272,4.4493,77.88,-0.2582,0.0192,0.2775,1151.9678,0.181533,-424.294782,-424.285578,-424.284634,-424.328157,35.742,-2029.9564744961,-2042.844881847,-2054.699781875,-1888.01770375 -gdb_85422,CC1NC(=O)CC1(C)C,2.32759,1.40704,1.10726,3.9348,82.09,-0.234,0.0375,0.2716,1213.2063,0.194052,-404.413706,-404.404234,-404.40329,-404.447222,37.016,-2092.311416317,-2105.920204,-2118.368100033,-1943.723560207 -gdb_85423,CC1NC(=O)CC1(C)O,2.3923,1.41165,1.11355,3.3868,75.17,-0.2361,0.0342,0.2703,1167.5911,0.170274,-440.341749,-440.332466,-440.331522,-440.375183,35.967,-1910.824518355,-1922.774172242,-1934.036076265,-1775.300144607 -gdb_85424,CC1NC(=O)NC1(C)C,2.28001,1.49753,1.19688,4.1317,78.44,-0.2419,0.0641,0.306,1153.8926,0.183123,-420.475554,-420.466318,-420.465373,-420.508698,36.345,-1982.517421605,-1995.385121159,-2007.239393678,-1840.073506114 -gdb_85425,CC1NC(=O)OC1(C)C,2.25356,1.54832,1.22747,4.9956,74.67,-0.2572,0.058,0.3152,1125.6587,0.170491,-440.358072,-440.348957,-440.348013,-440.391326,35.174,-1921.067347762,-1933.122423161,-1944.384327184,-1785.430022394 -gdb_85426,CC1OC(=N)CC1(C)C,2.32824,1.45204,1.13878,3.3225,83.22,-0.2513,0.0345,0.2858,1198.4228,0.193653,-404.390748,-404.381287,-404.380343,-404.424305,36.745,-2077.905064695,-2091.520754977,-2103.96865101,-1929.342936454 -gdb_85427,CC1OC(=N)CC1(C)O,2.36535,1.49381,1.18214,3.4446,76.17,-0.2515,0.0336,0.2851,1139.3417,0.169905,-440.317277,-440.308084,-440.30714,-440.350654,35.6,-1895.468118107,-1907.474247804,-1918.736151827,-1759.907976346 -gdb_85428,CC1OC(=N)OC1(C)C,2.2855,1.57525,1.24233,4.4904,76.1,-0.2475,0.0615,0.309,1120.1593,0.169892,-440.328242,-440.319117,-440.318173,-440.361633,35.038,-1902.348754292,-1914.397554601,-1925.659458624,-1766.797397657 -gdb_85429,CC1OC(=O)CC1(C)C,2.31011,1.46982,1.17565,4.46,77.74,-0.2595,0.0182,0.2777,1163.2306,0.181659,-424.29209,-424.282883,-424.281939,-424.325427,35.681,-2028.267220268,-2041.1537450921,-2053.0086451201,-1886.30460418 -gdb_85430,CC1OC(=O)CC1(C)O,2.3755,1.48821,1.18016,4.9331,70.98,-0.2598,0.018,0.2778,1120.942,0.157678,-460.219656,-460.210611,-460.209667,-460.252966,34.664,-1846.4810005131,-1857.691448798,-1868.3603568161,-1717.6163797821 -gdb_85431,CC1OC(=O)NC1(C)C,2.34891,1.49163,1.16136,5.1023,74.78,-0.2573,0.0541,0.3114,1149.3445,0.170512,-440.356854,-440.347708,-440.346763,-440.390144,35.154,-1920.3030418001,-1932.33866442,-1943.599940934,-1784.688306756 -gdb_85432,CC1OC(=O)OC1(C)C,2.28873,1.57494,1.23887,5.3671,71,-0.2833,0.0475,0.3308,1102.5548,0.157969,-460.236802,-460.227869,-460.226924,-460.270098,33.867,-1857.2402698271,-1868.5209991201,-1879.1892796291,-1728.36686397 -gdb_85433,CC1(CC(=O)CN1C)C,2.4059,1.40415,1.12184,2.9191,82.23,-0.2156,-0.0145,0.2011,1201.1683,0.192301,-404.375648,-404.365998,-404.365053,-404.409485,37.119,-2068.429678795,-2081.926769876,-2094.3740384,-1920.043253074 -gdb_85434,CC1CC(=N)OC11CC1,2.46096,1.53269,1.16679,3.0861,80.52,-0.2437,0.0311,0.2748,1135.4491,0.171329,-403.164951,-403.156504,-403.15556,-403.197881,33.058,-1936.558034936,-1949.032913856,-1960.294817879,-1800.973420324 -gdb_85435,CC1CC(=O)CC11CC1,2.46328,1.41589,1.11227,2.8364,81.93,-0.2341,-0.0132,0.221,1181.6726,0.182244,-387.118192,-387.109491,-387.108547,-387.151502,34.08,-2055.8205129491,-2069.025184836,-2080.880084864,-1914.09697779 -gdb_85436,CC1CC(=O)CC11CN1,2.4981,1.42434,1.11785,3.5964,78.45,-0.2348,-0.0164,0.2184,1157.545,0.171008,-403.15978,-403.151213,-403.150269,-403.193071,33.173,-1933.3131858971,-1945.712763737,-1956.97466776,-1797.955102034 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-gdb_85517,CC1CC(=O)CC2CC12,2.32378,1.55319,1.04596,2.8818,81.89,-0.2336,-0.0109,0.2227,1194.2113,0.183601,-387.118464,-387.110002,-387.109057,-387.152074,33.121,-2055.9911953971,-2069.3458419351,-2081.200114454,-1914.4559129381 -gdb_85518,CC1CC(=O)CC2CN12,2.47428,1.54819,1.09833,1.6122,78.49,-0.2339,-0.0189,0.215,1145.7398,0.171389,-403.153905,-403.145564,-403.14462,-403.18707,32.463,-1929.6265705221,-1942.167965396,-1953.429869419,-1794.189420525 -gdb_85519,CC1CC(=O)CC2NC12,2.38801,1.57898,1.06281,3.6428,78.72,-0.2321,-0.007,0.2251,1161.9828,0.172341,-403.164628,-403.156327,-403.155383,-403.197755,32.25,-1936.3553495291,-1948.921844763,-1960.183748786,-1800.89435419 -gdb_85520,CC1CC(=O)CC2OC12,2.42109,1.591,1.07166,2.2351,74.99,-0.2401,-0.0151,0.225,1139.3272,0.159471,-423.048702,-423.040476,-423.039531,-423.081749,31.523,-1875.8816796901,-1887.606685355,-1898.2749658641,-1747.108047764 -gdb_85521,CC1CC(=O)CN2CC12,2.38148,1.57659,1.07983,2.7178,78.46,-0.2187,-0.0185,0.2002,1155.6542,0.171525,-403.151396,-403.143034,-403.142089,-403.184604,32.41,-1928.052150441,-1940.580367626,-1951.84164414,-1792.641983331 -gdb_85522,CC1CC(=O)NC2CC12,2.43958,1.55854,1.06454,3.8042,79.17,-0.2298,0.0326,0.2624,1162.1146,0.172962,-403.187922,-403.179671,-403.178727,-403.220615,32.541,-1950.9725441751,-1963.570414859,-1974.832318882,-1815.2392099301 -gdb_85523,CC1CC(=O)OC2CC12,2.49643,1.57812,1.08315,4.4301,75.1,-0.2566,0.013,0.2697,1133.4684,0.160271,-423.059307,-423.051295,-423.050351,-423.091809,31.312,-1882.536412635,-1894.395705226,-1905.064613244,-1753.4207883041 -gdb_85524,CC1NC(=O)CC2CC12,2.47056,1.58127,1.14249,3.9201,78.17,-0.2288,0.0375,0.2663,1120.5852,0.173244,-403.183594,-403.175379,-403.174435,-403.216549,32.326,-1948.2566852231,-1960.8771462311,-1972.139050254,-1812.687758336 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-gdb_85537,CC1OC(=O)CC2OC12,2.42789,1.74748,1.16411,4.6701,68.56,-0.2654,0.0128,0.2782,1056.5415,0.135856,-458.99061,-458.982685,-458.981741,-459.023472,29.746,-1703.0951940131,-1713.23134689,-1722.7142628981,-1587.320411022 -gdb_85538,CC1OC(=O)CN2CC12,2.39445,1.74924,1.17672,3.6031,71.9,-0.237,0.007,0.2439,1065.7643,0.148397,-439.099082,-439.091145,-439.0902,-439.131563,30.453,-1758.8914117661,-1769.908587279,-1779.983871783,-1636.1399837131 -gdb_85539,CC1OC(=O)NC2CC12,2.45057,1.7285,1.15131,4.8652,72.14,-0.2417,0.0482,0.2899,1075.3423,0.149157,-439.125686,-439.117762,-439.116817,-439.158127,30.726,-1775.585661202,-1786.6109943321,-1796.6862788361,-1652.809132789 -gdb_85540,CC1OC(=O)OC2CC12,2.51884,1.74216,1.16772,5.4321,68.42,-0.2742,0.0353,0.3095,1050.2136,0.136254,-458.99616,-458.988403,-458.987459,-459.028577,29.606,-1706.577868963,-1716.8194433521,-1726.3023593601,-1590.523844467 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-gdb_85629,CC1CC(=CC1C)C#C,3.24835,1.0461,0.86644,0.8211,95.1,-0.2235,-0.0148,0.2087,1398.9726,0.181608,-349.950003,-349.940571,-349.939627,-349.983817,36.337,-2086.956254511,-2099.7028448281,-2111.557744856,-1945.80500756 -gdb_85630,CC1CC(=CC1C)C#N,3.24789,1.04866,0.86772,4.6918,88.19,-0.2586,-0.0391,0.2195,1369.082,0.171524,-366.056279,-366.047234,-366.046289,-366.089927,34.115,-2005.0412296511,-2017.1414856981,-2028.402762212,-1870.1631901731 -gdb_85631,CC1CC(=CC1O)C#C,3.35991,1.05237,0.87439,1.2495,87.72,-0.2373,-0.0292,0.2081,1346.4838,0.158206,-385.876547,-385.867354,-385.86641,-385.910304,35.018,-1904.5287205581,-1915.6475525291,-1926.316460547,-1776.4566436941 -gdb_85632,CC1CC(=CC1O)C#N,3.35578,1.0546,0.87482,3.1341,80.91,-0.2722,-0.0535,0.2188,1317.9163,0.148052,-401.981256,-401.972445,-401.9715,-402.014835,32.836,-1821.630389095,-1832.0997492511,-1842.175033755,-1699.8239895961 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-gdb_85725,CC1CC(C#C)C1C=O,2.16151,1.3815,0.95056,2.9278,82.21,-0.2436,-0.0238,0.2198,1267.2252,0.15672,-385.856231,-385.846714,-385.845769,-385.891054,34.9,-1891.780247714,-1902.6957667691,-1913.364047278,-1764.3770954441 -gdb_85726,CC1CC(C#C)N1C=O,1.82528,1.57131,1.01666,4.1254,80.26,-0.2461,0.0167,0.2628,1228.5176,0.14577,-401.926736,-401.917401,-401.916457,-401.961563,33.681,-1787.4185984151,-1797.5591438551,-1807.635055868,-1666.3953301481 -gdb_85727,CC1CC(C#N)C1C=O,2.1898,1.3781,0.95502,4.9978,76.9,-0.2601,-0.0394,0.2206,1239.5321,0.146461,-401.962963,-401.953793,-401.952849,-401.997687,32.806,-1810.151366958,-1820.3954513831,-1830.471363396,-1689.0634652641 -gdb_85728,CC1CC(C#N)N1C=O,1.82981,1.59149,1.02635,6.2031,74.99,-0.2647,-0.0005,0.2642,1198.6166,0.135451,-418.032275,-418.023286,-418.022342,-418.066922,31.652,-1705.0410994221,-1714.509582723,-1723.992498731,-1590.282253502 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-gdb_85733,CN1CC(C#N)C1C=O,1.90892,1.56443,0.96725,5.0487,74.55,-0.2467,-0.0483,0.1984,1217.4878,0.134494,-417.997693,-417.988579,-417.987635,-418.032435,31.849,-1683.340583184,-1692.7306278601,-1702.213543868,-1568.641350619 -gdb_85734,OC1CC(C#C)C1C=O,2.00759,1.45697,1.15542,3.4044,74.8,-0.2428,-0.0305,0.2122,1136.0477,0.133542,-421.779264,-421.770222,-421.769278,-421.813534,33.27,-1707.1495296621,-1716.585382495,-1726.068298503,-1592.5143030151 -gdb_85735,OC1CC(C#N)C1C=O,2.0175,1.47116,1.1593,4.1496,69.49,-0.2586,-0.0451,0.2134,1111.7817,0.123075,-437.884881,-437.876113,-437.875169,-437.919075,31.351,-1624.8209763711,-1633.539586417,-1642.42950642,-1516.5154330071 -gdb_85736,CC1CC(C#C)C2CC12,3.16076,1.18195,1.00381,0.9133,87.89,-0.2515,0.059,0.3105,1263.4589,0.18302,-349.92883,-349.92015,-349.919206,-349.96184,34.453,-2073.670006454,-2086.8884835391,-2098.743383567,-1932.0142422671 -gdb_85737,CC1CC(C#C)C2NC12,3.29511,1.18409,1.01225,1.8968,84.8,-0.2346,0.0598,0.2944,1240.3201,0.171582,-365.971243,-365.962675,-365.961731,-366.004208,33.665,-1951.6803743271,-1964.0799521671,-1975.34185619,-1816.3737462021 -gdb_85738,CC1CC(C#C)C2OC12,3.36404,1.19011,1.02089,2.0454,80.95,-0.252,0.0529,0.3049,1219.0239,0.158758,-385.855249,-385.846753,-385.845808,-385.888252,32.878,-1891.1640338761,-1902.7202396201,-1913.388520129,-1762.6188152261 -gdb_85739,CC1CC(C#C)N2CC12,3.2754,1.21362,1.04036,1.8303,84.27,-0.2325,0.0449,0.2774,1218.0359,0.171253,-365.963972,-365.955437,-365.954492,-365.996858,33.544,-1947.1177563881,-1959.5380420251,-1970.799318539,-1811.7615550521 -gdb_85740,CC1CC(C#N)C2CC12,3.16303,1.19004,1.00877,4.3876,82.5,-0.2863,0.0401,0.3264,1233.3916,0.172898,-366.038146,-366.029848,-366.028903,-366.070968,32.292,-1993.662608954,-2006.2316142241,-2017.492890738,-1858.2662470421 -gdb_85741,CC1CC(C#N)C2CN12,3.34042,1.20122,1.03498,3.255,79.15,-0.2486,0.0327,0.2813,1194.6622,0.161084,-382.074968,-382.066811,-382.065867,-382.107678,31.444,-1868.164574008,-1879.932877794,-1890.601785812,-1739.0753050551 -gdb_85742,CC1CC(C#N)C2NC12,3.29978,1.19292,1.01854,5.1235,79.42,-0.2537,0.0406,0.2943,1209.4052,0.161446,-382.080402,-382.072218,-382.071273,-382.113181,31.502,-1871.574457914,-1883.3258189571,-1893.994099466,-1742.5284870821 -gdb_85743,CC1CC(C#N)C2OC12,3.36756,1.19806,1.02542,5.1341,75.64,-0.2787,0.0324,0.3111,1189.5816,0.148587,-401.96317,-401.955052,-401.954108,-401.995987,30.739,-1810.281261321,-1821.1854852141,-1831.261397227,-1687.9966999641 -gdb_85744,CC1CC(C#N)N2CC12,3.28109,1.2216,1.04518,4.7083,78.93,-0.2522,0.0246,0.2768,1189.1483,0.161035,-382.071548,-382.063375,-382.062431,-382.104262,31.455,-1866.018493228,-1877.7767568701,-1888.445664888,-1736.9317343111 -gdb_85745,CC1NC(C#N)C2CC12,3.16686,1.24097,1.04209,4.624,79.66,-0.2452,0.0298,0.275,1191.1196,0.161098,-382.077238,-382.069025,-382.068081,-382.109955,31.803,-1869.589019438,-1881.3221827201,-1891.991090738,-1740.504143048 -gdb_85746,CC1NC(C#N)C2NC12,3.1846,1.26128,1.06628,5.6056,76.45,-0.2359,0.0315,0.2674,1161.6536,0.149418,-398.11429,-398.106142,-398.105198,-398.147032,31.171,-1744.235311562,-1755.120082676,-1765.195994689,-1621.5434968641 -gdb_85747,CC1NC(C#N)C2OC12,3.2498,1.2668,1.07325,5.6319,72.61,-0.2482,0.0242,0.2724,1141.8676,0.136584,-417.996827,-417.988761,-417.987816,-418.029583,30.395,-1682.79716039,-1692.844834498,-1702.327122997,-1566.851694951 -gdb_85748,CC1OC(C#C)C2CC12,3.09209,1.29343,1.07981,1.6997,81.27,-0.2558,0.0382,0.294,1175.8426,0.158632,-385.850894,-385.842451,-385.841507,-385.883752,32.911,-1888.431232181,-1900.020695902,-1910.68960392,-1759.795024726 -gdb_85749,CC1OC(C#C)C2NC12,3.10063,1.3171,1.1071,2.9625,78.15,-0.2429,0.0397,0.2825,1145.2841,0.147078,-401.888714,-401.880374,-401.87943,-401.921601,32.128,-1763.5594512171,-1774.3243681121,-1784.400280125,-1641.31881549 -gdb_85750,CC1OC(C#C)C2OC12,3.14654,1.32909,1.12198,2.2132,74.28,-0.2559,0.0333,0.2891,1121.4413,0.134269,-421.771709,-421.763451,-421.762507,-421.804628,31.322,-1702.4086991671,-1712.3365190561,-1721.819435064,-1586.9257078611 -gdb_85751,CC1OC(C#N)C2CC12,3.07954,1.30756,1.0908,4.9005,75.93,-0.2785,0.0177,0.2961,1144.5026,0.148358,-401.957644,-401.949554,-401.94861,-401.990343,30.858,-1806.8136465871,-1817.735440732,-1827.811352745,-1684.455039168 -gdb_85752,CC1OC(C#N)C2NC12,3.07934,1.33708,1.12482,5.9157,72.82,-0.2626,0.0193,0.2819,1110.9516,0.136821,-417.995521,-417.987542,-417.986597,-418.028247,30.063,-1681.977633636,-1692.0799010271,-1701.562189526,-1566.013342927 -gdb_85753,CC1OC(C#N)C2OC12,3.12558,1.3481,1.1376,5.4684,69.02,-0.2818,0.0117,0.2935,1088.7408,0.123986,-437.877154,-437.869254,-437.86831,-437.909908,29.274,-1619.9722143281,-1629.2355021861,-1638.125422189,-1510.7630580041 -gdb_85754,CN1CC(C#N)C2CC12,3.16837,1.28034,1.04455,4.2984,79.6,-0.2197,0.037,0.2567,1173.4229,0.161129,-382.064649,-382.056507,-382.055563,-382.097329,31.446,-1861.689308637,-1873.4670250581,-1884.135933076,-1732.581214414 -gdb_85755,OC1CC(C#C)C2CC12,3.2394,1.1872,1.01024,1.3348,80.66,-0.2513,0.0525,0.3038,1209.5297,0.159463,-385.851602,-385.843149,-385.842205,-385.884497,33.242,-1888.8755085531,-1900.4586971841,-1911.127605202,-1760.2625189311 -gdb_85756,OC1CC(C#C)C2NC12,3.35636,1.19231,1.02652,2.1487,76.88,-0.2431,0.0526,0.2957,1181.5149,0.148423,-401.89611,-401.887909,-401.886965,-401.928877,32.147,-1768.2005077811,-1779.0526484271,-1789.12856044,-1645.884570974 -gdb_85757,OC1CC(C#C)C2OC12,3.43424,1.19555,1.02984,1.5434,73.17,-0.2572,0.0446,0.3018,1163.7566,0.135459,-421.778484,-421.770325,-421.76938,-421.811296,31.466,-1706.6600726421,-1716.6500159221,-1726.132304421,-1591.1099378731 -gdb_85758,OC1CC(C#C)N2CC12,3.34554,1.22148,1.04948,2.1893,77.13,-0.2353,0.0394,0.2748,1163.5992,0.14762,-401.885216,-401.8769,-401.875956,-401.918009,32.357,-1761.3644247351,-1772.144401846,-1782.220313859,-1639.0648031621 -gdb_85759,OC1CC(C#N)C2CC12,3.24076,1.19572,1.01598,4.1959,75.39,-0.2743,0.034,0.3083,1179.3391,0.149302,-401.96043,-401.952355,-401.95141,-401.993143,31.094,-1808.561886661,-1819.493093441,-1829.568377945,-1686.212064368 -gdb_85760,OC1CC(C#N)C2NC12,3.35807,1.20177,1.03308,4.2037,71.66,-0.2593,0.033,0.2923,1150.8784,0.138234,-418.004536,-417.996712,-417.995768,-418.03713,30.004,-1687.634627271,-1697.834158557,-1707.317074565,-1571.587505374 -gdb_85761,OC1CC(C#N)C2OC12,3.48157,1.19807,1.02244,5.2735,68.55,-0.2808,0.0242,0.305,1141.4947,0.124915,-437.88269,-437.874809,-437.873865,-437.9153,29.557,-1623.4461041521,-1632.721314681,-1641.611234684,-1514.1465865321 -gdb_85762,OC1CC(C#N)N2CC12,3.35063,1.23007,1.05541,4.6903,71.9,-0.2555,0.0192,0.2747,1134.426,0.137369,-417.992295,-417.98434,-417.983396,-418.024919,30.274,-1679.9532896021,-1690.070617209,-1699.5535332171,-1563.924992975 -gdb_85763,CC(=N)N1CC(O)C1=O,2.99453,1.22772,0.91982,2.3933,72.96,-0.2545,-0.0264,0.2281,1242.7731,0.134954,-455.169516,-455.160233,-455.159288,-455.204164,32.764,-1654.485209328,-1663.768577474,-1673.250865973,-1539.470967245 -gdb_85764,CC(=O)N1CC(N)C1=O,3.0178,1.21068,0.91033,1.7474,71.75,-0.2402,-0.033,0.2072,1256.5526,0.135269,-455.194631,-455.185179,-455.184235,-455.229888,32.837,-1670.2450978631,-1679.4224169881,-1688.905332996,-1555.613008761 -gdb_85765,CC(=O)N1CC(O)C1=N,2.99939,1.21701,0.91191,1.6989,72.83,-0.2589,-0.0276,0.2313,1246.8721,0.134726,-455.167419,-455.158143,-455.157199,-455.201978,32.932,-1653.169322955,-1662.457083664,-1671.939999672,-1538.099232571 -gdb_85766,CC(=O)N1CC(O)C1=O,3.01408,1.22585,0.91982,1.9391,68.02,-0.2545,-0.0379,0.2166,1225.4273,0.12237,-475.071392,-475.06206,-475.061116,-475.106562,32.051,-1605.1824547071,-1613.546522168,-1622.4364421711,-1497.233336455 -gdb_85767,CC1CC(C(C)=O)C1=O,2.65831,1.21633,0.99463,2.4359,77.77,-0.2421,-0.0364,0.2058,1267.6132,0.156212,-423.065817,-423.056121,-423.055177,-423.101249,34.623,-1886.6214962251,-1897.4240636601,-1908.0929716781,-1759.3444732641 -gdb_85768,CC1CC(C(N)=O)C1=O,2.72559,1.23452,0.97568,1.9861,73.48,-0.2432,-0.035,0.2081,1240.4795,0.146607,-439.138271,-439.12908,-439.128136,-439.172936,33.636,-1783.482861967,-1793.713141194,-1803.789053207,-1662.1019135701 -gdb_85769,CC1CN(C(C)=N)C1=O,2.93785,1.23044,0.92507,0.9421,80.58,-0.2482,-0.0129,0.2352,1292.5632,0.158698,-419.253264,-419.243719,-419.242775,-419.288198,33.99,-1843.371065909,-1854.267759694,-1864.936667712,-1715.4213533001 -gdb_85770,CC1CN(C(C)=O)C1=N,2.93113,1.21175,0.91244,0.9287,80.06,-0.2528,-0.0181,0.2347,1299.8032,0.158405,-419.247037,-419.237559,-419.236615,-419.281711,34.135,-1839.463567366,-1850.402304254,-1861.071212272,-1711.350702417 -gdb_85771,CC1CN(C(C)=O)C1=O,2.96101,1.22053,0.92159,2.2356,75.24,-0.2552,-0.0284,0.2268,1276.5061,0.146047,-439.153061,-439.143511,-439.142567,-439.188344,33.253,-1792.763720077,-1802.768723573,-1812.844635586,-1671.770572242 -gdb_85772,CC1CN(C(N)=N)C1=O,3.03024,1.24386,0.93837,0.5499,76.66,-0.2339,-0.0037,0.2303,1254.3577,0.148303,-435.313467,-435.304351,-435.303407,-435.347471,33.542,-1732.544818892,-1742.821533785,-1752.897445798,-1610.38889688 -gdb_85773,CC1CN(C(N)=O)C1=N,3.04556,1.21209,0.9205,1.4846,76.06,-0.2494,-0.0028,0.2466,1267.1801,0.148237,-435.310495,-435.301342,-435.300398,-435.344808,33.444,-1730.679862144,-1740.933359204,-1751.009271217,-1608.717840413 -gdb_85774,CC1CN(C(N)=O)C1=O,3.06461,1.23485,0.93516,1.9072,71.13,-0.2593,-0.0118,0.2475,1236.7015,0.135855,-455.222308,-455.213061,-455.212116,-455.257028,32.731,-1687.612664456,-1696.918622926,-1706.400911425,-1572.643603021 -gdb_85775,CC1NC(C(N)=O)C1=O,2.67932,1.25112,1.03038,5.3697,70.45,-0.2374,-0.0343,0.2031,1195.7608,0.134907,-455.176158,-455.166937,-455.165993,-455.210889,33.289,-1658.653124106,-1667.97539781,-1677.458313818,-1543.69096527 -gdb_85776,CC1OC(C(C)=O)C1=O,2.49055,1.31796,1.0501,3.5723,70.65,-0.248,-0.0477,0.2003,1186.8659,0.13179,-458.981355,-458.971789,-458.970844,-459.016852,33.256,-1697.2875982181,-1706.3940088261,-1715.8762973251,-1583.1663014421 -gdb_85777,CC1OC(C(N)=O)C1=O,2.48813,1.38966,1.07975,2.4964,66.61,-0.2504,-0.048,0.2024,1138.5256,0.122082,-475.052262,-475.043182,-475.042238,-475.087049,32.367,-1593.178207537,-1601.700407266,-1610.590327269,-1484.9887533381 -gdb_85778,CN1CC(C(C)=O)C1=O,2.89638,1.21147,0.96819,2.6699,75.48,-0.2448,-0.02,0.2249,1256.7575,0.145755,-439.132513,-439.122863,-439.121919,-439.167781,33.361,-1779.8696651451,-1789.811917741,-1799.887829754,-1658.867104675 -gdb_85779,CN1CC(C(N)=O)C1=O,2.94293,1.24251,0.95962,2.0939,71.11,-0.2462,0.0128,0.259,1221.5674,0.136176,-455.205572,-455.196444,-455.1955,-455.240108,32.369,-1677.110673832,-1686.491305873,-1695.974221881,-1562.026150741 -gdb_85780,CN1CC(C([O-])=O)C1=[NH2+],2.28958,1.04439,0.97597,1.2622,70.66,-0.1887,0.0466,0.2353,1310.3829,0.132659,-455.168448,-455.157746,-455.156802,-455.207146,35.212,-1653.8150297161,-1662.207962591,-1671.6908785991,-1541.342199083 -gdb_85781,NC(=N)N1CC(O)C1=O,3.08582,1.2408,0.93221,2.2261,68.92,-0.2361,-0.019,0.2172,1205.457,0.12456,-471.230482,-471.221555,-471.220611,-471.264449,32.397,-1544.137751678,-1552.755332775,-1561.645252778,-1435.073549933 -gdb_85782,NC(=O)C1CC(O)C1=O,2.85837,1.22225,0.95875,2.7689,66.44,-0.2439,-0.0453,0.1986,1199.016,0.122811,-475.057592,-475.048538,-475.047593,-475.092217,32.527,-1596.5228305071,-1605.0613454701,-1613.950637964,-1488.23171985 -gdb_85783,NC(=O)N1CC(O)C1=N,3.11948,1.21839,0.92441,2.628,68.74,-0.2582,-0.0138,0.2445,1210.8973,0.12448,-471.231249,-471.222253,-471.221309,-471.265532,32.29,-1544.619051081,-1553.1933340571,-1562.08325406,-1435.75314218 -gdb_85784,NC(=O)N1CC(O)C1=O,3.11677,1.2398,0.93294,1.9993,63.92,-0.2575,-0.0231,0.2344,1186.2495,0.112289,-491.140453,-491.131506,-491.130561,-491.174714,31.485,-1499.914682412,-1507.631160585,-1515.927457074,-1397.772532446 -gdb_85785,NC1CN(C(N)=N)C1=O,3.07257,1.23876,0.9291,1.0208,73.1,-0.2358,-0.0096,0.2263,1232.0158,0.137579,-451.355208,-451.34622,-451.345276,-451.389094,33.075,-1610.133500717,-1619.601356509,-1629.084272517,-1494.28090661 -gdb_85786,NC1CN(C(N)=O)C1=O,3.11875,1.22579,0.92445,1.8633,67.61,-0.2419,-0.0178,0.2241,1216.0783,0.125145,-471.263852,-471.254753,-471.253809,-471.298333,32.28,-1565.077727008,-1573.587376557,-1582.47729656,-1456.336064889 -gdb_85787,CC1(CC(O)C1=O)C#C,2.46484,1.27412,1.14359,1.9432,75.41,-0.2438,-0.0349,0.2089,1157.2991,0.132104,-421.794621,-421.784857,-421.783913,-421.829236,35.226,-1716.7861853751,-1725.76897671,-1735.251892718,-1602.367449333 -gdb_85788,CC1(CC(O)C1=O)C#N,2.48449,1.25138,1.16224,2.9423,70.23,-0.2573,-0.054,0.2032,1135.6985,0.121686,-437.900116,-437.890642,-437.889698,-437.934831,33.151,-1634.3810759861,-1642.656664678,-1651.5465846811,-1526.402464811 -gdb_85789,CC1CC(C)(C#C)C1=O,2.37972,1.21216,1.19296,2.6494,82.76,-0.2341,-0.025,0.2091,1212.0955,0.15583,-385.87289,-385.862999,-385.862054,-385.907663,36.324,-1902.233920145,-1912.9147508341,-1923.583031343,-1774.7993924251 -gdb_85790,CC1CC(C)(C#N)C1=O,2.38054,1.21547,1.20611,5.1481,77.41,-0.2589,-0.0442,0.2146,1185.7375,0.145645,-401.979722,-401.970198,-401.969254,-402.014365,34.178,-1820.667790289,-1830.6897365281,-1840.765648541,-1699.5290603661 -gdb_85791,CC1CC(O)(C#C)C1=O,2.52046,1.21067,1.16335,1.4566,76.04,-0.234,-0.0357,0.1982,1179.2524,0.132165,-421.794145,-421.784549,-421.783605,-421.828719,35.02,-1716.4874910911,-1725.5757039381,-1735.0586199461,-1602.04302718 -gdb_85792,CC1CC(O)(C#N)C1=O,2.5094,1.21513,1.17555,4.0135,70.69,-0.2583,-0.0573,0.2011,1153.276,0.121783,-437.898505,-437.889258,-437.888313,-437.932962,32.98,-1633.3701589871,-1641.788192222,-1650.677484716,-1525.22965049 -gdb_85793,CC1NC(C)(C#C)C1=O,2.33613,1.24844,1.23258,2.5425,79.52,-0.2404,-0.0301,0.2102,1178.4551,0.1442,-401.912215,-401.902486,-401.901542,-401.946692,35.734,-1778.306540226,-1788.1998471201,-1798.275759133,-1657.063643809 -gdb_85794,CC1NC(C)(C#N)C1=O,2.33891,1.26214,1.2347,5.372,74.21,-0.2665,-0.0495,0.217,1153.0193,0.133944,-418.018207,-418.00884,-418.007896,-418.052453,33.671,-1696.2133028101,-1705.4445877091,-1714.927503717,-1581.2028257811 -gdb_85795,CC1OC(C)(C#C)C1=O,2.14686,1.40175,1.28736,0.8766,75.77,-0.2487,-0.0376,0.2112,1124.367,0.131486,-421.795974,-421.78633,-421.785386,-421.830505,34.826,-1717.6352050521,-1726.6932974671,-1736.176213475,-1603.1637582541 -gdb_85796,CC1OC(C)(C#N)C1=O,2.15451,1.41755,1.29147,3.7416,70.56,-0.2757,-0.0581,0.2176,1099.4353,0.121094,-437.900058,-437.890755,-437.88981,-437.934424,32.817,-1634.3446804641,-1642.727573195,-1651.616865689,-1526.147068648 -gdb_85797,CN1CC(C)(C#C)C1=O,2.54213,1.21036,1.18174,3.5112,80.89,-0.2412,0.0237,0.2649,1192.5397,0.14524,-401.940826,-401.931028,-401.930084,-401.975417,35.054,-1796.2602002251,-1806.1102089981,-1816.186121011,-1675.088839834 -gdb_85798,CN1CC(C)(C#N)C1=O,2.55165,1.21926,1.1843,5.5965,75.57,-0.2651,0.0039,0.2689,1166.958,0.135034,-418.04726,-418.037829,-418.036885,-418.081662,32.942,-1714.444321787,-1723.63544611,-1733.118362118,-1599.531736162 -gdb_85799,CN1CC(N)(C#C)C1=O,2.54276,1.22073,1.19462,2.6151,77.39,-0.2279,0.0129,0.2408,1166.3719,0.134231,-417.982174,-417.972431,-417.971487,-418.016779,34.671,-1673.602271013,-1682.597612528,-1692.080528536,-1558.817069715 -gdb_85800,CN1CC(N)(C#N)C1=N,2.52864,1.24445,1.19382,5.771,76.44,-0.2403,0.0027,0.243,1154.335,0.135615,-414.180143,-414.170516,-414.169572,-414.214933,33.717,-1636.954490395,-1646.0219954451,-1655.504911453,-1521.925188096 -gdb_85801,CN1CC(N)(C#N)C1=O,2.55036,1.2297,1.19845,5.2018,72.13,-0.2495,-0.0078,0.2417,1141.0674,0.123895,-434.087304,-434.077898,-434.076954,-434.121757,32.64,-1590.968120839,-1599.285752634,-1608.175672637,-1482.46491214 -gdb_85802,CN1CC(O)(C#C)C1=N,2.60853,1.23321,1.17524,2.7743,78.08,-0.2287,0.0155,0.2442,1164.7856,0.133296,-417.954574,-417.944817,-417.943872,-417.989346,34.869,-1656.283022613,-1665.269579002,-1674.751867501,-1541.602615318 -gdb_85803,CN1CC(O)(C#C)C1=O,2.62009,1.22096,1.1789,2.5644,73.82,-0.242,0.0051,0.2471,1151.9709,0.121526,-437.861812,-437.852244,-437.8513,-437.896303,33.816,-1610.34497125,-1618.561574096,-1627.451494099,-1502.225798059 -gdb_85804,CN1CC(O)(C#N)C1=N,2.6014,1.24758,1.18091,5.5882,72.83,-0.2463,-0.0049,0.2413,1137.8216,0.122983,-434.060022,-434.050648,-434.049704,-434.094531,32.822,-1573.848420301,-1582.186132384,-1591.076052387,-1465.380352106 -gdb_85805,CN1CC(O)(C#N)C1=O,2.62505,1.22954,1.18335,4.6522,68.56,-0.2682,-0.0164,0.2518,1126.3755,0.111158,-453.966027,-453.95683,-453.955885,-454.000293,31.79,-1527.136650341,-1534.696878773,-1542.993175262,-1425.253661592 -gdb_85806,OC1CC(O)(C#C)C1=O,2.72379,1.22417,1.11381,1.7256,68.87,-0.2402,-0.0453,0.1949,1132.6754,0.108596,-457.714286,-457.704945,-457.704001,-457.748461,33.851,-1530.0420170111,-1537.5125116561,-1545.8094356541,-1428.4621151091 -gdb_85807,OC1CC(O)(C#N)C1=O,2.61012,1.22305,1.15811,4.0433,63.75,-0.2549,-0.0651,0.1898,1104.9078,0.098032,-473.81721,-473.808166,-473.807222,-473.851323,31.866,-1446.0235819831,-1452.791266548,-1460.495194541,-1350.78214849 -gdb_85808,CC1(CC(O)C1O)C#C,2.75305,1.2302,1.14097,2.9273,77.79,-0.2394,0.0498,0.2892,1166.6399,0.156402,-422.979351,-422.969599,-422.968655,-423.013219,37.113,-1832.3633030311,-1843.1307299621,-1853.7996379801,-1704.104855994 -gdb_85809,CC1(CC(O)C1O)C#N,2.75801,1.22728,1.13996,5.1012,72.38,-0.2684,0.0302,0.2986,1144.5922,0.14653,-439.087958,-439.078687,-439.077743,-439.121722,34.619,-1751.9110016501,-1762.091080157,-1772.1669921701,-1629.964667644 -gdb_85810,CC1C(O)CC1(C)C#C,2.6126,1.22881,1.12085,1.4341,84.98,-0.2493,0.0536,0.3029,1217.5458,0.179703,-387.050529,-387.040449,-387.039505,-387.084669,38.553,-2013.361371482,-2025.7007084581,-2037.555608486,-1872.158668793 -gdb_85811,CC1C(O)CC1(C)C#N,2.60868,1.2376,1.12864,4.3284,79.48,-0.2748,0.0346,0.3094,1189.1046,0.169587,-403.159867,-403.150166,-403.149222,-403.193818,36.372,-1933.3677791801,-1945.0557618141,-1956.317665837,-1798.4238512571 -gdb_85812,CC1C(O)CC1(N)C#N,2.66462,1.26345,1.14156,5.0115,76.2,-0.249,0.0308,0.2798,1157.88,0.158641,-419.202572,-419.193065,-419.192121,-419.236327,35.828,-1811.561379681,-1822.481918808,-1833.150826826,-1682.8718339611 -gdb_85813,CC1C(O)CC1(O)C#C,2.73051,1.26875,1.13298,2.2479,78.06,-0.2511,0.0265,0.2776,1164.0489,0.156472,-422.978703,-422.969113,-422.968168,-423.012444,36.807,-1831.9566771991,-1842.825760588,-1853.494041097,-1703.618536519 -gdb_85814,CC1C(O)CC1(O)C#N,2.57047,1.27717,1.07669,3.1412,72.43,-0.2724,0.0106,0.283,1171.0863,0.145435,-439.08188,-439.072251,-439.071307,-439.116042,35.48,-1748.0970019481,-1758.052432233,-1768.128344246,-1626.400416524 -gdb_85815,CC1CC(C)(C#C)C1C,1.9367,1.4164,1.31898,0.6119,91.16,-0.2519,0.0556,0.3075,1210.2009,0.20326,-351.125209,-351.11488,-351.113936,-351.159534,39.745,-2196.556976451,-2210.5177966831,-2223.558688721,-2042.3554248271 -gdb_85816,CC1CC(C)(C#C)C1O,1.98765,1.47812,1.33012,1.3738,84,-0.2483,0.0408,0.2892,1153.4108,0.179894,-387.054751,-387.044731,-387.043787,-387.088854,38.324,-2016.0107144801,-2028.3877019961,-2040.242602024,-1874.7847939581 -gdb_85817,CC1CC(C)(C#N)C1C,1.9598,1.42588,1.33426,3.9447,85.7,-0.2923,0.038,0.3303,1182.6022,0.193057,-367.234818,-367.224826,-367.223882,-367.269071,37.617,-2116.7334390881,-2130.0165496001,-2142.464445633,-1968.8640807831 -gdb_85818,CC1CC(C)(C#N)C1O,1.9999,1.4852,1.35554,3.5119,78.58,-0.2699,0.0251,0.295,1125.9646,0.169743,-403.162714,-403.153029,-403.152085,-403.196659,36.243,-1935.1542973031,-1946.8523200811,-1958.114224104,-1800.2066043261 -gdb_85819,CC1CC(C)(C#N)N1C,2.31601,1.24982,1.14642,4.5034,83.79,-0.2297,0.0259,0.2556,1240.0859,0.180837,-383.272587,-383.262617,-383.261673,-383.30693,37.022,-1991.829655165,-2004.2373906221,-2016.09229065,-1850.3941466371 -gdb_85820,CC1CC(N)(C#N)C1C,1.97379,1.42816,1.34124,2.8378,82.36,-0.2634,0.0282,0.2916,1158.4911,0.182225,-383.27904,-383.269162,-383.268218,-383.313173,37.158,-1995.878970742,-2008.3444370271,-2020.199337055,-1854.311685324 -gdb_85821,CC1CC(N)(C#N)C1N,2.00017,1.4561,1.34272,2.3224,78.94,-0.2404,0.024,0.2644,1129.9596,0.171416,-399.326038,-399.31628,-399.315335,-399.360079,36.764,-1876.76646738,-1888.4180544921,-1899.679331006,-1741.518825101 -gdb_85822,CC1CC(N)(C#N)C1O,2.62099,1.30625,1.09177,2.8007,76.29,-0.2668,0.0203,0.2871,1181.9506,0.158621,-419.206179,-419.1966,-419.195656,-419.240115,35.902,-1813.8248046441,-1824.700163123,-1835.369071141,-1685.248838053 -gdb_85823,CC1CC(O)(C#C)C1C,1.9701,1.41562,1.33328,1.0265,84,-0.2532,0.0314,0.2845,1166.1268,0.179461,-387.051355,-387.041222,-387.040278,-387.085584,38.617,-2013.8796939161,-2026.1857729151,-2038.040672943,-1872.732839528 -gdb_85824,CC1CC(O)(C#C)C1O,2.044,1.4495,1.33452,1.3088,77,-0.2467,0.0285,0.2752,1116.8754,0.155912,-422.976654,-422.966728,-422.965784,-423.010792,37.379,-1830.6709112581,-1841.329151623,-1851.998059641,-1702.581891651 -gdb_85825,CC1CC(O)(C#N)C1C,1.98292,1.43043,1.35319,3.0613,78.7,-0.2845,0.012,0.2965,1137.512,0.169195,-403.158348,-403.148586,-403.147641,-403.19241,36.531,-1932.4145930091,-1944.0642975941,-1955.325574108,-1797.540318585 -gdb_85826,CC1CC(O)(C#N)C1O,2.05977,1.46077,1.35311,3.3493,71.84,-0.2732,0.0097,0.2829,1089.7876,0.145648,-439.083206,-439.073692,-439.072747,-439.1171,35.269,-1748.9290788821,-1758.956672702,-1769.031957206,-1627.064321046 -gdb_85827,CC1N(C)CC1(C)C#N,2.43815,1.29464,1.08992,4.7158,83.68,-0.2216,0.0393,0.2609,1236.1032,0.181273,-383.266827,-383.256964,-383.25602,-383.301015,36.713,-1988.215203325,-2000.690082245,-2012.544982273,-1846.682430902 -gdb_85828,CC1N(C)CC1(N)C#N,2.47874,1.31698,1.09095,4.8614,80.18,-0.2233,0.0263,0.2495,1208.1318,0.170028,-399.309323,-399.299498,-399.298554,-399.343464,36.475,-1866.277654445,-1877.8871984541,-1889.149102477,-1731.092763066 -gdb_85829,CC1N(C)CC1(O)C#C,2.42159,1.25324,1.09613,1.5087,82.88,-0.2135,0.0324,0.2458,1237.7599,0.167217,-403.087949,-403.077772,-403.076828,-403.12248,37.831,-1888.238586918,-1899.627875268,-1910.889779291,-1753.658614215 -gdb_85830,CC1N(C)CC1(O)C#N,2.41691,1.26281,1.10256,2.85,77.55,-0.2301,0.0132,0.2433,1210.5064,0.156965,-419.194137,-419.184352,-419.183408,-419.228448,35.737,-1806.2683412661,-1817.014432891,-1827.683340909,-1677.9276905501 -gdb_85831,CC1NC(C)(C#N)C1C,2.40952,1.30808,1.11445,4.6703,82.91,-0.2448,0.0264,0.2712,1225.4827,0.181468,-383.276656,-383.266776,-383.265832,-383.310882,37.09,-1994.382989286,-2006.8472005531,-2018.702100581,-1852.874062205 -gdb_85832,CC1NC(C)(C#N)C1N,2.39804,1.32148,1.14009,5.1674,79.65,-0.2409,0.0278,0.2687,1196.8312,0.170425,-399.320688,-399.310828,-399.309884,-399.355085,36.806,-1873.4092942301,-1884.9968754241,-1896.258779447,-1738.385045155 -gdb_85833,CC1NC(C)(C#N)C1O,2.38227,1.35016,1.15541,4.6004,76.02,-0.251,0.0183,0.2694,1170.4992,0.157711,-419.20224,-419.192471,-419.191527,-419.23691,35.937,-1811.3530466931,-1822.1091784621,-1832.77808648,-1683.2376717081 -gdb_85834,CC1OC(C)(C#C)C1C,2.02989,1.42973,1.30561,1.7063,84.09,-0.2487,0.0323,0.281,1175.6119,0.178956,-387.053288,-387.04309,-387.042146,-387.088015,38.299,-2015.0926688131,-2027.357959727,-2039.212859755,-1874.258313907 -gdb_85835,CC1OC(C)(C#C)C1O,2.05528,1.50655,1.33129,0.6335,77.12,-0.2576,0.0197,0.2773,1114.9585,0.155716,-422.981129,-422.971315,-422.970371,-423.015308,36.795,-1833.4790140331,-1844.207535406,-1854.876443424,-1705.4157222951 -gdb_85836,CC1OC(C)(C#N)C1C,2.04064,1.44584,1.32206,4.1088,78.79,-0.2713,0.0134,0.2846,1147.6056,0.168669,-403.160537,-403.150672,-403.149728,-403.195095,36.273,-1933.78821021,-1945.373281368,-1956.635185391,-1799.22518025 -gdb_85837,CC1OC(C)(C#N)C1N,2.02952,1.4869,1.364,4.3071,75.43,-0.2509,0.0138,0.2647,1110.8888,0.15778,-419.205834,-419.196102,-419.195158,-419.240001,35.944,-1813.6083140391,-1824.387663641,-1835.056571659,-1685.1773020271 -gdb_85838,CC1OC(C)(C#N)C1O,2.05543,1.51853,1.3585,2.9864,71.83,-0.2799,0.0026,0.2826,1087.5279,0.145196,-439.086749,-439.077203,-439.076259,-439.120832,34.925,-1751.1523432691,-1761.1598568011,-1771.235768814,-1629.406184634 -gdb_85839,NC1(CC(O)C1O)C#N,2.86223,1.27251,1.16389,2.7452,69.18,-0.2732,0.0184,0.2916,1098.8096,0.136761,-455.137945,-455.129425,-455.128481,-455.170673,32.911,-1634.674122689,-1644.436280202,-1653.9191962101,-1518.455063326 -gdb_85840,NC1C(O)CC1(N)C#N,2.7373,1.26648,1.15437,6.0687,72.63,-0.2375,0.0343,0.2718,1128.8668,0.148196,-435.250293,-435.24099,-435.240045,-435.28376,35.259,-1692.902565326,-1703.061936036,-1713.13722054,-1570.409670981 -gdb_85841,NC1C(O)CC1(O)C#N,2.88612,1.28175,1.15257,3.9509,69,-0.2662,0.0205,0.2867,1101.8171,0.136352,-455.136653,-455.128046,-455.127102,-455.169539,33.137,-1633.8633810611,-1643.570945291,-1653.053861299,-1517.74346812 -gdb_85842,OC1CC(O)(C#C)C1O,2.01677,1.5626,1.39574,1.4487,69.71,-0.2429,0.0163,0.2592,1041.8796,0.133007,-458.904786,-458.895552,-458.894608,-458.938105,35.43,-1649.2398615971,-1658.5546051931,-1668.0375212011,-1533.751850219 -gdb_85843,OC1CC(O)(C#N)C1O,2.05109,1.56025,1.413,3.7073,64.61,-0.2722,-0.0048,0.2674,1017.9776,0.122405,-475.009219,-475.000232,-474.999287,-475.042529,33.547,-1566.1683376501,-1574.748895716,-1583.63818821,-1457.052052658 -gdb_85844,CC1=CC(O)CC1(C)C,2.22693,1.39593,1.13539,2.1096,87.43,-0.2398,0.0169,0.2567,1234.6692,0.2043,-388.316328,-388.306196,-388.305252,-388.350718,38.913,-2179.810016259,-2193.8938282551,-2206.934720293,-2025.393229048 -gdb_85845,CC1=CC(O)CC1(C)O,2.27105,1.41178,1.14359,2.7788,80.29,-0.2431,0.011,0.254,1188.1638,0.180485,-424.244048,-424.234085,-424.233141,-424.278336,37.88,-1998.1204328901,-2010.53256091,-2022.387460938,-1856.7545778611 -gdb_85846,CC1CC(C)(C)C(C)=C1,2.27697,1.30493,1.05807,0.2445,95.29,-0.2251,0.0334,0.2585,1336.5858,0.22767,-352.39159,-352.381235,-352.380291,-352.425986,40.143,-2363.3708314661,-2379.0924419521,-2393.319326,-2195.8428712091 -gdb_85847,CC1CC(C)(O)C(C)=C1,2.33652,1.31887,1.06361,1.465,88.22,-0.2317,0.029,0.2607,1290.6888,0.203833,-388.320466,-388.310245,-388.309301,-388.354857,39.136,-2182.4066485011,-2196.4346121961,-2209.475504234,-2027.990488799 -gdb_85848,CC1OC(C)(C)C(C)=C1,2.26374,1.42058,1.14022,1.4909,88.55,-0.2245,0.0256,0.2501,1246.9231,0.203058,-388.321942,-388.311645,-388.310701,-388.356584,38.998,-2183.332851785,-2197.313124796,-2210.354016834,-2029.074196842 -gdb_85849,CC1(O)CC(O)C1(C)C,1.92906,1.58753,1.36799,1.9166,81.36,-0.2462,0.0744,0.3206,1139.4549,0.202498,-425.422928,-425.412447,-425.411503,-425.456858,41.019,-2110.0266228961,-2123.8908067421,-2136.93169878,-1955.0651578731 -gdb_85850,CC1(C)CC(O)C1(C)C,2.03,1.38396,1.27708,1.483,87.69,-0.2484,0.0674,0.3158,1230.3348,0.226415,-389.493347,-389.482688,-389.481744,-389.527462,42.068,-2290.5484120161,-2306.0786322571,-2320.305516305,-2122.5880980581 -gdb_85851,CC1(C)CC(O)C1(C)O,2.08129,1.40399,1.29558,1.5353,80.77,-0.2362,0.0625,0.2987,1182.5228,0.202376,-425.42428,-425.413665,-425.412721,-425.458466,41.189,-2110.8750150641,-2124.655112704,-2137.696004742,-1956.074192345 -gdb_85852,CC1(O)CC(O)C1(C)O,2.13674,1.42797,1.30429,2.6564,74.06,-0.2353,0.0589,0.2942,1135.8902,0.178383,-461.347996,-461.337558,-461.336614,-461.382047,40.191,-1926.6728856591,-1938.7863193951,-1950.641219423,-1784.902287325 -gdb_85853,CC1CC(C)(C)C1(C)C,2.00733,1.37044,1.26273,0.0558,95.27,-0.2695,0.0736,0.3432,1283.9747,0.249861,-353.566688,-353.55581,-353.554866,-353.600937,43.255,-2472.903782434,-2490.0743112011,-2505.487187259,-2291.912616582 -gdb_85854,CC1CC(C)(C)C1(C)O,2.05567,1.39144,1.27999,1.3076,88.41,-0.2458,0.069,0.3148,1236.4688,0.225791,-389.498198,-389.487315,-389.486371,-389.53263,42.406,-2293.5924581751,-2308.9821164001,-2323.209000448,-2125.8310645701 -gdb_85855,CC1CC(C)(O)C1(C)C,2.05167,1.39476,1.2802,1.2966,88.39,-0.2491,0.0703,0.3193,1232.4844,0.2258,-389.497921,-389.487095,-389.486151,-389.532263,42.374,-2293.4186381821,-2308.8440644201,-2323.070948468,-2125.6007687671 -gdb_85856,CC1CC(C)(O)C1(C)O,2.10105,1.41497,1.29687,0.745,81.53,-0.249,0.0725,0.3215,1186.0227,0.201866,-425.428859,-425.41802,-425.417076,-425.463409,41.482,-2113.7483787751,-2127.3879143991,-2140.4288064371,-1959.1759693321 -gdb_85857,CC1OC(C)(C)C1(C)C,1.96093,1.46315,1.31182,1.5423,88.22,-0.2359,0.0735,0.3094,1227.602,0.225559,-389.498981,-389.488098,-389.487154,-389.533764,41.932,-2294.0837977221,-2309.473455947,-2323.700339995,-2126.542659776 -gdb_85858,CC1OC(C)(C)C1(C)O,2.00076,1.48922,1.32805,2.2555,81.5,-0.2371,0.0655,0.3026,1180.3944,0.201564,-425.429173,-425.418358,-425.417413,-425.463971,41.04,-2113.9454166011,-2127.6000124411,-2140.64027697,-1959.5286293901 -gdb_85859,CC1(C)CC(O)C11CC1,2.08423,1.52068,1.22138,1.5059,85.18,-0.2509,0.0765,0.3274,1185.9785,0.20418,-388.273604,-388.263874,-388.26293,-388.307413,38.284,-2153.000321743,-2167.3363923571,-2180.377284395,-1998.2189518031 -gdb_85860,CC1(C)CC(O)C11CN1,2.09827,1.53372,1.2266,2.9666,81.6,-0.2361,0.066,0.3021,1163.9183,0.192921,-404.314431,-404.304812,-404.303868,-404.348129,37.443,-2030.0154603421,-2043.5320042021,-2055.979900235,-1881.54181087 -gdb_85861,CC1(C)CC(O)C11CO1,2.11215,1.54121,1.2295,2.577,77.93,-0.2457,0.0645,0.3102,1147.3804,0.180112,-424.198285,-424.188686,-424.187742,-424.232041,36.775,-1969.4037385231,-1982.0442798191,-1993.8991798471,-1827.704048706 -gdb_85862,CC1(O)CC(O)C11CC1,2.12711,1.54708,1.22832,2.3653,78.46,-0.2516,0.0687,0.3203,1140.0833,0.180261,-424.200972,-424.19141,-424.190466,-424.234846,37.254,-1971.089855206,-1983.753614335,-1995.608514363,-1829.464211451 -gdb_85863,CC1(O)CC(O)C11CN1,1.98419,1.74821,1.30706,2.7449,75.33,-0.2355,0.067,0.3025,1080.7782,0.169084,-440.242538,-440.233067,-440.232122,-440.276153,36.356,-1848.5687229561,-1860.400405151,-1871.661681665,-1713.1579283371 -gdb_85864,CC1(O)CC(O)C11CO1,2.17555,1.56193,1.23103,3.858,71.24,-0.2477,0.0601,0.3079,1103.84,0.15632,-460.121838,-460.112524,-460.11158,-460.155314,35.631,-1785.0993251511,-1796.140973515,-1806.809881533,-1656.338870914 -gdb_85865,CC1CC(C)(C)C11CC1,2.05011,1.51254,1.21187,0.1475,92.47,-0.259,0.0823,0.3413,1237.1326,0.227335,-352.347236,-352.33715,-352.336205,-352.381428,39.687,-2335.5382972801,-2351.4287076871,-2365.654964226,-2167.8823251871 -gdb_85866,CC1CC(C)(C)C11CO1,2.08659,1.53186,1.22215,1.668,85.25,-0.2504,0.0778,0.3283,1197.1653,0.203422,-388.274644,-388.264731,-388.263786,-388.308758,38.076,-2153.6529311031,-2167.8741675701,-2180.914432099,-1999.0629514081 -gdb_85867,CC1CC(C)(O)C11CC1,2.1116,1.53711,1.21895,1.3635,85.83,-0.2477,0.074,0.3218,1189.2622,0.203762,-388.276555,-388.266716,-388.265771,-388.310424,38.542,-2154.852100802,-2169.119772935,-2182.160037464,-2000.1083814021 -gdb_85868,CC1CC(C)(O)C11CN1,2.13415,1.5453,1.22693,1.7635,82.3,-0.2354,0.0712,0.3066,1166.9507,0.192555,-404.319173,-404.309414,-404.30847,-404.353045,37.671,-2032.99110802,-2046.4198006201,-2058.867696653,-1884.6266451141 -gdb_85869,CC1CC(C)(O)C11CO1,2.14785,1.55441,1.23048,1.9584,78.53,-0.2505,0.0663,0.3168,1149.521,0.179782,-424.202978,-424.1933,-424.192355,-424.236821,36.958,-1972.34863826,-1984.9396063451,-1996.7938788641,-1830.7035417261 -gdb_85870,CC1OC(C)(C)C11CC1,1.97873,1.64111,1.26483,1.5042,85.4,-0.2368,0.0823,0.3191,1176.5237,0.203078,-388.278699,-388.26874,-388.267796,-388.312882,38.351,-2156.1974800981,-2170.389851151,-2183.430743189,-2001.650798524 -gdb_85871,CC1OC(C)(C)C11CN1,1.99947,1.65072,1.26889,1.6685,81.98,-0.2393,0.0703,0.3095,1155.356,0.191875,-404.320834,-404.310968,-404.310024,-404.355062,37.436,-2034.0334004691,-2047.394949606,-2059.842845639,-1885.892330767 -gdb_85872,CC1OC(C)(C)C11CO1,2.00552,1.66332,1.26993,1.5669,78.3,-0.2477,0.0808,0.3284,1139.0642,0.17913,-424.203723,-424.193932,-424.192988,-424.237945,36.722,-1972.8161324651,-1985.3361920331,-1997.191092061,-1831.4088618421 -gdb_85873,CC1(C)CC(O)C1C#C,2.13395,1.51128,1.08967,1.553,84.34,-0.2516,0.0395,0.2911,1204.7466,0.179751,-387.054595,-387.044708,-387.043763,-387.088542,38.295,-2015.9128230761,-2028.3732692891,-2040.227541808,-1874.5890111501 -gdb_85874,CC1(C)CC(O)C1C#N,2.13602,1.52896,1.09888,3.7876,78.88,-0.2751,0.0233,0.2984,1178.002,0.169453,-403.162578,-403.152995,-403.152051,-403.196451,36.271,-1935.0689560791,-1946.830984775,-1958.092888798,-1800.0760824541 -gdb_85875,CC1(O)CC(O)C1C#C,2.0048,1.5996,1.17606,2.4324,77.82,-0.2472,0.0489,0.2961,1132.3211,0.155676,-422.978943,-422.969124,-422.968179,-423.012845,37.432,-1832.1072793591,-1842.8326631871,-1853.500943696,-1703.870167628 -gdb_85876,CC1(O)CC(O)C1C#N,2.07627,1.58481,1.19243,3.4094,72.39,-0.2751,0.019,0.294,1100.0134,0.145669,-439.091117,-439.081744,-439.0808,-439.124799,35.119,-1753.8933025811,-1764.0093751701,-1774.085287183,-1631.895512837 -gdb_85877,CC1CC(C)(C)C1C#C,2.01544,1.51422,1.0738,0.673,91.78,-0.2504,0.0515,0.3019,1265.0741,0.203111,-351.127246,-351.116963,-351.116019,-351.161673,39.71,-2197.8352122841,-2211.8248979301,-2224.865789968,-2043.6976665781 -gdb_85878,CC1CC(C)(C)C1C#N,2.0417,1.52482,1.0846,4.0403,86.31,-0.2931,0.0328,0.3259,1235.5961,0.19286,-367.236871,-367.226936,-367.225992,-367.271196,37.594,-2118.0217150651,-2131.3405935901,-2143.788489623,-1970.197537408 -gdb_85879,CC1CC(C)(O)C1C#C,1.99382,1.59529,1.15373,1.9588,84.95,-0.2454,0.0491,0.2945,1187.2826,0.179312,-387.05382,-387.043761,-387.042817,-387.087942,38.608,-2015.426503601,-2027.7790182661,-2039.633918294,-1874.2125057501 -gdb_85880,CC1CC(C)(O)C1C#N,2.01539,1.60658,1.16244,5.3521,79.52,-0.2729,0.0295,0.3025,1159.492,0.169055,-403.163013,-403.153288,-403.152344,-403.197038,36.526,-1935.341922494,-1947.014844912,-1958.276748935,-1800.4444302371 -gdb_85881,CC1OC(C)(C)C1C#C,2.05874,1.54168,1.13556,1.0945,84.49,-0.2459,0.0406,0.2865,1200.194,0.178814,-387.058996,-387.048811,-387.047867,-387.093753,38.314,-2018.674490185,-2030.947938716,-2042.802838744,-1877.858960549 -gdb_85882,CC1OC(C)(C)C1C#N,2.0802,1.55502,1.14432,3.0067,79.28,-0.2625,0.0199,0.2824,1172.2434,0.168564,-403.166794,-403.156978,-403.156033,-403.201394,36.211,-1937.714534023,-1949.330353122,-1960.591629636,-1803.177859441 -gdb_85883,CN1CC(C)(C)C1C#N,1.78412,1.66382,1.07879,4.3133,84.07,-0.2362,0.0151,0.2513,1233.0869,0.180926,-383.270677,-383.260794,-383.25985,-383.304957,36.699,-1990.631112975,-2003.093441715,-2014.948341743,-1849.15607138 -gdb_85884,CN1CC(C)(N)C1C#N,1.82877,1.66723,1.07928,5.0547,80.78,-0.2372,0.0168,0.254,1209.1888,0.169963,-399.314731,-399.304972,-399.304028,-399.348936,36.313,-1869.671223117,-1881.3221827201,-1892.584086743,-1734.526492314 -gdb_85885,CN1CC(C)(O)C1C#C,1.80795,1.68434,1.07364,2.26,82.92,-0.2167,0.0374,0.2541,1219.6838,0.167103,-403.085766,-403.075654,-403.07471,-403.120202,37.782,-1886.868734771,-1898.298811206,-1909.560715229,-1752.229148713 -gdb_85886,CN1CC(C)(O)C1C#N,1.83907,1.68585,1.08373,4.5748,77.23,-0.2467,0.01,0.2567,1188.0534,0.1573,-419.197819,-419.188245,-419.187301,-419.231927,35.418,-1808.578829404,-1819.457325428,-1830.126233446,-1680.110794361 -gdb_85887,CC1(C)CC(O)C1C=O,1.81684,1.67873,1.16203,2.4186,78.59,-0.2433,-0.0202,0.2231,1173.8635,0.179204,-424.226123,-424.216023,-424.215079,-424.261074,37.367,-1986.872334065,-1999.1984933521,-2011.05339338,-1845.9225175031 -gdb_85888,CC1(O)CC(O)C1C=O,1.81602,1.76215,1.18175,2.7327,71.73,-0.2422,-0.0209,0.2213,1116.7092,0.155853,-460.157453,-460.147768,-460.146823,-460.191753,36.036,-1807.4480581861,-1818.2569007111,-1828.92518122,-1679.204671365 -gdb_85889,CC1CC(C)(C)C1C=O,1.84745,1.49077,1.03424,2.9885,86.39,-0.2404,-0.0203,0.2201,1297.1398,0.203308,-388.30102,-388.290779,-388.289835,-388.335998,38.481,-2170.2041084871,-2184.2195220021,-2197.26041404,-2016.1562965681 -gdb_85890,CC1CC(C)(C)N1C=O,2.07287,1.44122,1.08921,4.1304,84.03,-0.2359,0.0297,0.2657,1248.4008,0.192277,-404.380779,-404.370638,-404.369694,-404.415793,37.466,-2071.6494274741,-2084.8384116361,-2097.286307669,-1924.0015798461 -gdb_85891,CC1CC(C)(O)C1C=O,1.95249,1.48911,1.047,4.2116,79.3,-0.2371,-0.0144,0.2227,1245.2591,0.179417,-424.230897,-424.220808,-424.219864,-424.265802,37.484,-1989.8680620311,-2002.201123917,-2014.056023945,-1848.8893800551 -gdb_85892,CC1OC(C)(C)C1C=O,1.81938,1.70303,1.14929,1.9877,78.85,-0.2467,-0.0286,0.2181,1186.4111,0.178679,-424.232641,-424.222496,-424.221552,-424.267935,37.085,-1990.9624377271,-2003.260359109,-2015.115259137,-1850.2278567521 -gdb_85893,CN1CC(C)(C)C1C=O,1.75459,1.60519,1.06443,2.7168,83.79,-0.2243,-0.0275,0.1968,1262.7849,0.191076,-404.340948,-404.330672,-404.329727,-404.376107,37.638,-2046.6551164951,-2059.7593869421,-2072.206655466,-1899.098257672 -gdb_85894,CN1CC(C)(O)C1C=O,1.73151,1.66765,1.06175,3.4078,76.95,-0.2349,-0.0319,0.203,1224.1732,0.167551,-440.268215,-440.258297,-440.257353,-440.302986,36.334,-1864.681271549,-1876.2324572211,-1887.494361244,-1729.995877334 -gdb_85895,CC1(C)CC(O)C2CC12,2.54593,1.35912,1.19367,1.3907,84.44,-0.2522,0.0762,0.3284,1188.4519,0.205935,-388.29703,-388.287855,-388.286911,-388.330011,36.891,-2167.7003475771,-2182.3846856861,-2195.425577724,-2012.3994001851 -gdb_85896,CC1(C)CC(O)C2CN12,2.63539,1.39178,1.23198,1.996,81,-0.2287,0.0685,0.2972,1147.8196,0.194063,-404.335425,-404.326387,-404.325443,-404.368303,36.086,-2043.1893842881,-2057.0705108771,-2069.51840691,-1894.2011774361 -gdb_85897,CC1(C)CC(O)C2NC12,2.62552,1.36225,1.21599,2.2798,80.61,-0.2366,0.0733,0.3099,1159.926,0.194775,-404.343086,-404.334091,-404.333147,-404.376137,35.87,-2047.9967307371,-2061.9048402131,-2074.352736246,-1899.1170829421 -gdb_85898,CC1(C)CC(O)C2OC12,2.66439,1.36531,1.22107,1.8953,76.79,-0.2514,0.0758,0.3272,1142.1475,0.181786,-424.226119,-424.217128,-424.216184,-424.259277,35.255,-1986.8698240291,-1999.8918907971,-2011.746790825,-1844.7948838301 -gdb_85899,CC1(O)CC(O)C2CC12,2.61824,1.37653,1.19936,1.9616,77.52,-0.2468,0.0707,0.3176,1142.5156,0.182032,-424.225717,-424.216723,-424.215779,-424.258639,35.873,-1986.617565411,-1999.637749652,-2011.49264968,-1844.3945330881 -gdb_85900,CC1(O)CC(O)C2NC12,2.69859,1.37749,1.22153,1.7498,73.61,-0.2385,0.073,0.3115,1114.4932,0.17097,-440.271078,-440.262272,-440.261328,-440.304051,34.825,-1866.4778298161,-1878.7268054961,-1889.988709519,-1730.664174419 -gdb_85901,CC1(O)CC(O)C2OC12,2.72967,1.38742,1.21887,3.0296,70.31,-0.2567,0.0654,0.3221,1099.5124,0.157676,-460.150301,-460.141408,-460.140463,-460.183295,34.429,-1802.9601138181,-1814.2659434711,-1824.9342239801,-1673.897200243 -gdb_85902,CC1CC(C)(C)C2CC12,2.49468,1.35151,1.1838,0.2135,91.62,-0.2606,0.0823,0.3429,1242.5366,0.229414,-352.373731,-352.364318,-352.363374,-352.406843,38.122,-2352.1641482351,-2368.4768721991,-2382.703756247,-2183.830466422 -gdb_85903,CC1CC(C)(C)C2CN12,2.61507,1.36316,1.2099,1.3949,88.05,-0.2252,0.0804,0.3055,1207.7487,0.217789,-368.411889,-368.402657,-368.401713,-368.444839,37.191,-2227.504465313,-2243.0415881531,-2256.675476196,-2065.4465010091 -gdb_85904,CC1CC(C)(C)C2OC12,2.61534,1.35904,1.20961,1.7625,84.46,-0.2532,0.0843,0.3375,1196.4364,0.205084,-388.302317,-388.292993,-388.292048,-388.335599,36.661,-2171.0179876601,-2185.6088269281,-2198.649091457,-2015.9059204771 -gdb_85905,CC1CC(C)(O)C2CC12,2.56073,1.36265,1.18564,1.4367,84.61,-0.2526,0.0749,0.3276,1197.2366,0.205641,-388.301346,-388.292126,-388.291181,-388.334419,37.038,-2170.4086764211,-2185.0647766251,-2198.105041154,-2015.1654598571 -gdb_85906,CC1CC(C)(O)C2CN12,2.68767,1.37477,1.21206,2.0563,81.09,-0.2277,0.0699,0.2976,1162.4966,0.193941,-404.33837,-404.329312,-404.328368,-404.371281,36.151,-2045.0373982931,-2058.9059747021,-2071.353870735,-1896.0698992381 -gdb_85907,CC1CC(C)(O)C2NC12,2.64322,1.36767,1.20174,1.9655,81.32,-0.2325,0.0742,0.3067,1170.7856,0.194266,-404.342693,-404.333582,-404.332638,-404.37567,36.254,-2047.7501197001,-2061.585438132,-2074.033334165,-1898.8240362391 -gdb_85908,CC1CC(C)(O)C2OC12,2.69392,1.37017,1.2117,2.9919,77.42,-0.2541,0.07,0.3241,1150.8064,0.181432,-424.226932,-424.217869,-424.216925,-424.25997,35.512,-1987.379988846,-2000.3568749661,-2012.2117749941,-1845.2297475671 -gdb_85909,CC1OC(C)(C)C2CC12,2.47475,1.46918,1.27582,1.3271,85.04,-0.2436,0.0849,0.3286,1161.2712,0.205104,-388.30501,-388.295792,-388.294847,-388.338006,36.784,-2172.707869397,-2187.365224619,-2200.405489148,-2017.41633464 -gdb_85910,CC1OC(C)(C)C2NC12,2.5258,1.47671,1.29523,2.5829,81.95,-0.2355,0.0745,0.31,1136.3284,0.193457,-404.345212,-404.336031,-404.335086,-404.378354,36.06,-2049.3308148711,-2063.122207673,-2075.569476197,-1900.508270395 -gdb_85911,CC1OC(C)(C)C2OC12,2.57279,1.47993,1.30789,1.9902,78.02,-0.2495,0.089,0.3385,1115.3852,0.180593,-424.22901,-424.219874,-424.21893,-424.262226,35.329,-1988.6839525481,-2001.615030511,-2013.469930539,-1846.645407871 -gdb_85912,CC1=CC(C)(C)CC1O,2.43211,1.26475,1.06443,1.4933,88.32,-0.2397,0.0203,0.2599,1293.3519,0.204128,-388.317883,-388.307688,-388.306744,-388.352467,38.963,-2180.7857927541,-2194.8300716831,-2207.870963721,-2026.4907422891 -gdb_85913,CC1=CC(C)(O)CC1O,2.51748,1.3498,1.11982,2.5618,80.96,-0.2423,0.009,0.2512,1206.976,0.181121,-424.248166,-424.238563,-424.237619,-424.281783,37.254,-2000.7045149521,-2013.3425462121,-2025.19744624,-1858.9176013841 -gdb_85914,CC1CC(C)(C)C=C1C,2.43963,1.20733,1.01368,0.3343,95.78,-0.2254,0.0332,0.2586,1376.8548,0.22749,-352.392338,-352.381934,-352.38099,-352.426903,40.217,-2363.840208198,-2379.5310707431,-2393.757954791,-2196.418296962 -gdb_85915,CC1CC(C)(O)C=C1C,2.42823,1.30711,1.07709,1.3766,88.4,-0.2338,0.0205,0.2543,1280.1094,0.203892,-388.320722,-388.310501,-388.309556,-388.355065,39.14,-2182.567290805,-2196.5952545001,-2209.635519029,-2028.1210106711 -gdb_85916,CC1OC(C)(C)C=C1C,2.45701,1.30077,1.07998,1.5006,89.02,-0.2252,0.0251,0.2504,1290.6812,0.202923,-388.32253,-388.312198,-388.311254,-388.357264,39.063,-2183.701827077,-2197.6601372731,-2210.701029311,-2029.500902962 -gdb_85917,CC1(C)CC(N)C(=O)O1,2.61408,1.30901,1.10802,3.3931,74.78,-0.2406,0.0128,0.2534,1197.2727,0.170638,-440.341439,-440.332118,-440.331174,-440.375101,35.4,-1910.629990565,-1922.55579911,-1933.817703133,-1775.248688869 -gdb_85918,CC1(C)CC(O)C(=N)O1,2.68397,1.30257,1.11061,3.0167,76.32,-0.2645,0.0219,0.2864,1191.1048,0.170094,-440.320836,-440.311659,-440.310714,-440.354311,35.404,-1897.7014226381,-1909.7175924791,-1920.9788689931,-1762.202776759 -gdb_85919,CC1(C)CC(O)C(=O)C1,2.66878,1.22193,1.05059,2.8335,78.12,-0.25,-0.0273,0.2227,1246.5581,0.181073,-424.266826,-424.257468,-424.256524,-424.300605,36.254,-2012.4138328921,-2025.2056038571,-2037.0605038851,-1870.7285757821 -gdb_85920,CC1(C)CC(O)C(=O)N1,2.68311,1.26435,1.08347,3.9679,75.49,-0.2476,0.0257,0.2733,1208.2104,0.170553,-440.342717,-440.333504,-440.33256,-440.376215,35.597,-1911.4319470671,-1923.4255265841,-1934.687430607,-1775.947733895 -gdb_85921,CC1(C)CC(O)C(=O)O1,2.69166,1.30841,1.11685,3.595,71.33,-0.2677,0.0052,0.2729,1170.3292,0.157954,-460.22145,-460.212411,-460.211466,-460.254833,34.426,-1847.6067516591,-1858.820964998,-1869.4892455071,-1718.7879390851 -gdb_85922,CC1(O)CC(O)C(=O)C1,2.76205,1.24813,1.05979,3.4591,71.23,-0.2493,-0.0277,0.2216,1194.1961,0.157188,-460.196312,-460.187136,-460.186192,-460.229972,35.264,-1831.8324304171,-1842.960675023,-1853.629583041,-1703.187437836 -gdb_85923,CC1CC(C)(C)CC1=O,2.46709,1.29812,1.10453,2.7403,85.08,-0.2336,-0.0123,0.2213,1252.9746,0.204433,-388.341041,-388.331238,-388.330293,-388.375254,37.775,-2195.3176461761,-2209.6079086331,-2222.648173162,-2040.7897898721 -gdb_85924,CC1CC(C)(C)NC1=O,2.57379,1.26124,1.06858,3.8018,82.75,-0.2346,0.037,0.2716,1265.379,0.19385,-404.418676,-404.409025,-404.40808,-404.452642,37.14,-2095.4301360471,-2108.9265996191,-2121.373868143,-1947.1246589871 -gdb_85925,CC1CC(C)(C)OC1=N,2.43548,1.37964,1.14481,3.1652,83.24,-0.2491,0.0333,0.2823,1213.788,0.193547,-404.393755,-404.384131,-404.383187,-404.42799,36.798,-2079.7919842581,-2093.3053905731,-2105.753286606,-1931.6553071191 -gdb_85926,CC1CC(C)(C)OC1=O,2.59825,1.30034,1.10129,4.2621,78.49,-0.2585,0.018,0.2766,1227.5607,0.181382,-424.299024,-424.289609,-424.288664,-424.332785,35.861,-2032.618367674,-2045.3743706261,-2057.228643145,-1890.9218154021 -gdb_85927,CC1CC(C)(O)CC1=O,2.59214,1.23323,1.0412,2.4383,78.23,-0.2352,-0.016,0.2193,1253.4292,0.180509,-424.271164,-424.261557,-424.260613,-424.305319,36.782,-2015.1359669341,-2027.771488158,-2039.626388186,-1873.6866532081 -gdb_85928,CC1OC(C)(C)CC1=O,2.50622,1.35908,1.14278,1.9054,78.66,-0.2427,-0.0233,0.2194,1194.3696,0.179785,-424.269132,-424.259417,-424.258473,-424.30349,36.639,-2013.8608686461,-2026.428618898,-2038.283518926,-1872.5389392471 -gdb_85929,CC1OC(C)(C)OC1=N,2.56757,1.39922,1.16423,2.1434,76.69,-0.2633,0.0259,0.2893,1170.9241,0.169001,-440.32663,-440.317198,-440.316254,-440.360578,35.536,-1901.3372097841,-1913.1933648301,-1924.455268853,-1766.135375662 -gdb_85930,CC1OC(C)(C)OC1=O,2.57996,1.40368,1.16978,3.0327,71.79,-0.2657,0.0083,0.274,1150.1745,0.156757,-460.228253,-460.218941,-460.217997,-460.262162,34.6,-1851.8756953861,-1862.918598768,-1873.5875067861,-1723.3869525461 -gdb_85931,CC1(CC(=O)N(C1)C)C,2.67337,1.25963,1.06929,3.6568,83.23,-0.2332,0.0378,0.2709,1257.7971,0.193841,-404.411724,-404.401998,-404.401054,-404.445854,36.558,-2091.067693479,-2104.5170938761,-2116.964989909,-1942.865127895 -gdb_85932,CC1(CN(C(=O)N1)C)C,2.72066,1.29836,1.10027,3.9284,79.94,-0.2303,0.0619,0.2922,1219.743,0.182775,-420.472868,-420.463324,-420.46238,-420.506661,35.991,-1980.831932431,-1993.5063592131,-2005.361259241,-1838.7952702811 -gdb_85933,CC1(CN(C(=O)O1)C)C,2.73021,1.32986,1.12484,4.7686,75.97,-0.243,0.0589,0.3019,1190.4536,0.170114,-440.355035,-440.345551,-440.344606,-440.389165,34.842,-1919.161602929,-1930.9851275071,-1942.246404021,-1784.073975445 -gdb_85934,CN1CC(C)(O)CC1=O,2.72356,1.26345,1.06792,3.0971,76.14,-0.2355,0.0349,0.2704,1212.5234,0.17015,-440.338664,-440.32917,-440.328226,-440.372671,35.462,-1908.88865309,-1920.705902578,-1931.967806601,-1773.723841999 -gdb_85935,CC1(C)CC(O)C(O)C1,2.5164,1.2361,1.0789,2.4823,80.33,-0.2484,0.0473,0.2957,1261.4548,0.205304,-425.444119,-425.434394,-425.43345,-425.478186,38.326,-2123.3241661151,-2137.6627467651,-2150.703638803,-1968.4486698251 -gdb_85936,CC1(O)CC(O)C(O)C1,2.62111,1.23373,1.07408,2.8407,73.47,-0.2466,0.0469,0.2935,1220.5835,0.18164,-461.374155,-461.36474,-461.363796,-461.407817,37.137,-1943.0878935901,-1955.843269033,-1967.698169061,-1801.0731942551 -gdb_85937,CC1CC(C)(C)CC1C,2.33135,1.23812,1.0557,0.1398,94.95,-0.2943,0.0729,0.3672,1367.5235,0.251855,-353.589682,-353.579216,-353.578272,-353.624487,41.228,-2487.33272438,-2504.7617868551,-2520.174662913,-2306.690453532 -gdb_85938,CC1CC(C)(C)CC1O,2.43757,1.26889,1.102,1.2913,88.19,-0.2595,0.0665,0.326,1294.1711,0.22836,-389.518795,-389.50864,-389.507696,-389.553057,39.941,-2306.5172610481,-2322.3637458251,-2336.590629873,-2138.6491909131 -gdb_85939,CC1CC(C)(C)OC1C,2.43457,1.2839,1.09173,1.3812,88.45,-0.2358,0.0753,0.3111,1305.5777,0.227547,-389.522681,-389.512388,-389.511444,-389.557225,40.019,-2308.955761022,-2324.7156495571,-2338.942533605,-2141.2646484251 -gdb_85940,CC1CC(C)(O)CC1C,2.40347,1.27473,1.08566,1.372,88.05,-0.256,0.0705,0.3265,1301.6268,0.228309,-389.519599,-389.509465,-389.508521,-389.553768,40.067,-2307.0217782841,-2322.8814407501,-2337.108324798,-2139.095349812 -gdb_85941,CC1CC(C)(O)CC1O,2.51547,1.32176,1.14947,2.661,81.11,-0.2464,0.0576,0.304,1220.5689,0.205587,-425.45232,-425.442805,-425.441861,-425.485893,37.981,-2128.4703674241,-2142.9407249641,-2155.9816170021,-1973.284881688 -gdb_85942,CC1OC(C)(C)CC1O,2.42428,1.35501,1.16173,1.358,81.38,-0.2444,0.0685,0.3128,1221.6136,0.20418,-425.450315,-425.440379,-425.439435,-425.484465,38.509,-2127.2122118791,-2141.41838813,-2154.459280168,-1972.3887988361 -gdb_85943,CC1OC(C)(C)OC1C,2.44242,1.37862,1.17063,0.9125,81.67,-0.2443,0.0825,0.3268,1224.2413,0.203115,-425.456922,-425.446745,-425.4458,-425.491513,38.704,-2131.3581638421,-2145.4131104241,-2158.453374953,-1976.811482268 -gdb_85944,CC1(C)CC=CC(O)C1,2.46322,1.30331,1.08452,1.7443,86.48,-0.2424,0.0163,0.2587,1250.5882,0.205758,-388.314016,-388.304626,-388.303682,-388.347255,37.452,-2178.359215451,-2192.9086391251,-2205.949531163,-2023.2201653811 -gdb_85945,CC1(O)CC=CC(O)C1,2.53204,1.3456,1.09656,1.8347,79.82,-0.2423,0.0248,0.2671,1200.4565,0.181621,-424.241961,-424.232618,-424.231674,-424.275287,36.617,-1996.8108216071,-2009.612005207,-2021.466905235,-1854.84130292 -gdb_85946,CC1CC(C)(C)CC=C1,2.43006,1.30167,1.08099,0.1395,94.1,-0.2357,0.03,0.2657,1303.1913,0.229106,-352.389768,-352.380089,-352.379145,-352.423248,38.705,-2362.227510068,-2378.3733166381,-2392.600200686,-2194.1247515671 -gdb_85947,CC1CC(C)(C)OC=N1,2.66455,1.32636,1.13274,2.2632,83.13,-0.2431,0.0317,0.2748,1217.083,0.193807,-404.38491,-404.375569,-404.374625,-404.418374,36.251,-2074.2416671531,-2087.9326585151,-2100.380554548,-1925.621180575 -gdb_85948,CC1CC(C)(O)CC=C1,2.46623,1.31456,1.08794,1.263,86.93,-0.2397,0.0262,0.2659,1253.4665,0.205452,-388.318467,-388.309005,-388.308061,-388.351806,37.621,-2181.15225801,-2195.6565010361,-2208.697393074,-2026.0759588401 -gdb_85949,CC1OC(C)(C)CC=C1,2.40568,1.43496,1.16651,0.9951,87.44,-0.24,0.0247,0.2647,1213.0364,0.2046,-388.315795,-388.306268,-388.305323,-388.349217,37.545,-2179.475553962,-2193.939008903,-2206.979273432,-2024.451338039 -gdb_85950,CC(=O)C1(C)CC(O)C1,2.43391,1.44813,1.08489,4.048,78.55,-0.2432,-0.0272,0.2159,1194.1739,0.180548,-424.241179,-424.231633,-424.230689,-424.275889,36.465,-1996.3201095691,-2008.993908842,-2020.84880887,-1855.2190633381 -gdb_85951,CC(=O)C1(O)CC(O)C1,2.51578,1.45918,1.09543,3.6626,71.63,-0.2472,-0.0321,0.2151,1146.1211,0.156551,-460.170065,-460.160661,-460.159717,-460.204285,35.52,-1815.3622016941,-1826.347374248,-1837.016282266,-1687.0686141531 -gdb_85952,CC1(CC([NH3+])C1)C([O-])=O,2.83849,1.22677,1.003,16.105,80,-0.1557,-0.0357,0.1199,1233.9041,0.17017,-440.234059,-440.224437,-440.223492,-440.268795,35.657,-1843.2480741451,-1854.9850024811,-1866.246278995,-1708.5407171151 -gdb_85953,CC1(CC(O)C1)C(N)=O,2.68728,1.1512,1.03387,4.1273,74.8,-0.2455,0.026,0.2714,1250.4763,0.169335,-440.310159,-440.300241,-440.299297,-440.345564,37.073,-1891.0015090451,-1902.5526947171,-1913.8145987401,-1756.7139555361 -gdb_85954,CC1CC(C)(C1)C(C)=O,2.69963,1.13366,1.00624,2.4735,86.16,-0.2374,-0.0078,0.2296,1348.0471,0.203174,-388.314334,-388.303967,-388.303023,-388.349769,38.622,-2178.558763313,-2192.4951106941,-2205.536002732,-2024.7977230071 -gdb_85955,CC1CC(C)(C1)C(N)=O,2.67552,1.12841,1.03636,3.2566,82.36,-0.2407,0.031,0.2717,1312.2156,0.192706,-404.385936,-404.375661,-404.374717,-404.421632,38.36,-2074.8854913871,-2087.9903893431,-2100.438285376,-1927.6656048971 -gdb_85956,CC1CC(C)([NH2+]1)C([O-])=O,3.02637,1.15744,1.03703,5.3234,74.75,-0.241,0.0237,0.2647,1242.7192,0.170394,-440.316779,-440.307501,-440.306557,-440.351097,34.715,-1895.1556186251,-1907.1084100571,-1918.37031408,-1760.185962833 -gdb_85957,CC1CC(C)(O1)C(C)=O,2.8193,1.13689,1.07612,1.8471,78.82,-0.2298,-0.0135,0.2162,1275.6043,0.178726,-424.24562,-424.23527,-424.234326,-424.281829,37.303,-1999.106877038,-2011.2761590751,-2023.1310591031,-1858.9464667981 -gdb_85958,CC1CC(C)(O1)C(N)=O,2.91161,1.1804,1.07043,2.6994,75.23,-0.2303,0.0347,0.265,1234.8346,0.169229,-440.3219,-440.312084,-440.31114,-440.356774,36.441,-1898.3690922141,-1909.9842838041,-1921.2461878271,-1763.748331426 -gdb_85959,CC1CC([NH3+])(C1)C([O-])=O,2.93255,1.17601,0.99574,4.7951,74.91,-0.2492,0.0202,0.2694,1262.344,0.171025,-440.317286,-440.308096,-440.307151,-440.351278,34.961,-1895.4737656881,-1907.4817779121,-1918.743054426,-1760.299541962 -gdb_85960,CC1CC(O)(C1)C(C)=O,2.97162,1.14922,0.98138,2.5945,79.3,-0.2397,-0.011,0.2287,1308.2187,0.179381,-424.243351,-424.233262,-424.232318,-424.278668,37.523,-1997.6830591171,-2010.0161210031,-2021.8710210311,-1856.962910849 -gdb_85961,CC1CC(O)(C1)C(N)=O,3.02854,1.17549,0.98464,2.9236,75.66,-0.24,0.0367,0.2767,1268.2556,0.169272,-440.318593,-440.308644,-440.3077,-440.354897,37.033,-1896.2939199511,-1907.8256528441,-1919.0875568671,-1762.570497033 -gdb_85962,C[NH+]1CC(C)(C1)C([O-])=O,2.544,1.46807,1.10257,11.2386,75.9,-0.1808,-0.001,0.1798,1154.2874,0.171269,-440.257846,-440.248627,-440.247683,-440.292419,34.336,-1858.174630728,-1870.1644451911,-1881.426349214,-1723.3649897311 -gdb_85963,CN1CC(C1)(C(=O)N)N,3.04085,1.16784,0.98575,2.6124,76.53,-0.2157,0.0293,0.245,1265.5696,0.171376,-436.469765,-436.460259,-436.459315,-436.504018,35.935,-1830.28060066,-1842.089692531,-1853.351596554,-1694.909966617 -gdb_85964,CN1CC([NH3+])(C1)C([O-])=O,3.06895,1.16191,0.98633,4.1954,72.17,-0.2274,0.0122,0.2395,1246.1937,0.159438,-456.349542,-456.34047,-456.339526,-456.383544,33.83,-1767.110524648,-1778.3034026811,-1788.972310699,-1638.319949979 -gdb_85965,CC(=O)C1(CN(C1)C)O,3.17688,1.13159,0.96424,1.8388,76.68,-0.2248,-0.0191,0.2057,1296.9673,0.16788,-440.275705,-440.265807,-440.264862,-440.311092,36.263,-1869.3813139591,-1880.945049811,-1892.206326325,-1735.082465288 -gdb_85966,CN1CC(C1)(C(=O)N)O,3.19522,1.15513,0.97709,2.3143,72.93,-0.2222,0.0273,0.2495,1253.7842,0.158002,-456.351054,-456.341457,-456.340512,-456.385676,35.701,-1768.059318256,-1778.922754064,-1789.591034573,-1639.657799167 -gdb_85967,NC(=O)C1(O)CC(O)C1,2.55383,1.51498,1.12101,4.593,68.17,-0.2395,0.0186,0.2581,1097.0135,0.146693,-476.248128,-476.239078,-476.238134,-476.28196,34.712,-1715.7432654171,-1726.061395904,-1736.137307917,-1593.583578351 -gdb_85968,[NH3+]C1(CC(O)C1)C([O-])=O,3.27768,1.16671,1.01096,4.7155,67.69,-0.2489,0.0153,0.2642,1185.6385,0.147909,-476.241126,-476.232422,-476.231478,-476.274452,33.352,-1711.3494473991,-1721.884696,-1731.9606080131,-1588.8722407791 -gdb_85969,[NH3+]C1CC(O)(C1)C([O-])=O,3.34626,1.19638,1.02645,5.7341,68.02,-0.2528,0.0152,0.2679,1175.3242,0.148016,-476.244887,-476.236346,-476.235402,-476.278216,33.03,-1713.7095087481,-1724.3470413161,-1734.4229533291,-1591.234184655 -gdb_85970,CC1(CC(O)C1)C1CC1,3.3099,0.97731,0.92598,1.4836,85.32,-0.2525,0.0776,0.3301,1395.4098,0.204845,-388.265583,-388.255982,-388.255038,-388.300065,37.333,-2147.967072054,-2162.3840913291,-2175.424983367,-1993.6080156711 -gdb_85971,CC1(CC(O)C1)C1CO1,2.57318,1.25235,1.01914,3.1189,77.94,-0.2542,0.0763,0.3305,1249.3893,0.181066,-424.19167,-424.182425,-424.181481,-424.225482,35.473,-1965.2527664881,-1978.1154459701,-1989.9703459981,-1823.588217175 -gdb_85972,CC1(CC(O)C1)N1CC1,2.76723,1.20685,1.01905,1.3566,81.89,-0.2263,0.0734,0.2998,1266.0648,0.19275,-404.301769,-404.292399,-404.291455,-404.335622,36.5,-2022.069941384,-2035.742734985,-2048.190631018,-1873.693555807 -gdb_85973,CC1CC(C)(C1)C1CC1,3.30851,0.9722,0.92661,0.1253,93.12,-0.261,0.0847,0.3457,1456.2486,0.228385,-352.341019,-352.331146,-352.330201,-352.37576,38.474,-2331.6370738271,-2347.6611436511,-2361.88740019,-2164.3256041751 -gdb_85974,CC1CC(C)(C1)C1CO1,2.58806,1.22976,1.01296,1.5549,85.56,-0.2626,0.0893,0.3519,1310.7021,0.204356,-388.267285,-388.257659,-388.256715,-388.30158,36.779,-2149.0350923721,-2163.4364239221,-2176.47731596,-1994.5586918061 -gdb_85975,CC1CC(C)(C1)N1CC1,3.25322,1.03646,0.97769,0.9314,90.32,-0.2221,0.0865,0.3086,1386.7283,0.216323,-368.376678,-368.366948,-368.366004,-368.411385,37.65,-2205.4092459141,-2220.6338692721,-2234.267757315,-2044.4538149231 -gdb_85976,CC1CC(C)(O1)C1CC1,3.67002,0.99653,0.96834,1.4771,86.06,-0.2368,0.0855,0.3223,1380.4196,0.204378,-388.273373,-388.263698,-388.262753,-388.308183,36.974,-2152.855367164,-2167.225950773,-2180.266215302,-1998.702133733 -gdb_85977,CC1CC(C)(O1)C1CN1,2.88211,1.23152,1.07148,2.0606,81.7,-0.2391,0.0781,0.3172,1251.8501,0.193516,-404.318618,-404.309191,-404.308247,-404.352747,35.821,-2032.6428405251,-2046.2798661131,-2058.727762146,-1884.4396474321 -gdb_85978,CC1CC(C)(O1)C1CO1,2.66638,1.31447,1.10055,1.5998,78.45,-0.2422,0.0838,0.3259,1216.2629,0.180596,-424.200092,-424.190778,-424.189834,-424.234084,35.127,-1970.5376472861,-1983.3570286471,-1995.2119286751,-1828.9860495931 -gdb_85979,CC1CC(O)(C1)C1CC1,3.57007,0.97467,0.94225,1.4836,86.24,-0.2463,0.0719,0.3182,1405.4631,0.204727,-388.272978,-388.263401,-388.262457,-388.307154,37.322,-2152.6075011091,-2167.0395806,-2180.080472638,-1998.0564269721 -gdb_85980,CC1CC(O)(C1)C1CN1,3.65755,0.97941,0.94647,2.8105,82.38,-0.2334,0.0657,0.2991,1375.2889,0.193797,-404.31444,-404.305023,-404.304079,-404.348496,36.259,-2030.0211079231,-2043.664408601,-2056.112304634,-1881.772106673 -gdb_85981,CC1CC(O)(C1)C1CO1,2.66719,1.23947,1.02317,1.4308,78.23,-0.2599,0.0713,0.3311,1262.668,0.18066,-424.193958,-424.184586,-424.183641,-424.228034,35.663,-1966.6885070801,-1979.4714929191,-1991.3257654381,-1825.189620143 -gdb_85982,CN1CC(O)(C1)C1CN1,4.12045,0.95871,0.945,2.4834,79.98,-0.2262,0.0732,0.2994,1356.5019,0.182505,-420.347803,-420.338695,-420.337751,-420.38157,34.855,-1902.352519346,-1915.300540052,-1927.15544008,-1760.299541962 -gdb_85983,CN1CC(O)(C1)C1CO1,2.82082,1.20987,1.02467,0.8582,75.47,-0.2213,0.0771,0.2983,1244.2051,0.169365,-440.227047,-440.217933,-440.216989,-440.260981,34.286,-1838.8479810371,-1850.903683945,-1862.165587968,-1703.637361789 -gdb_85984,OC1CC(O)(C1)C1CC1,3.86309,1.034,1.01321,2.4053,79.11,-0.2422,0.0643,0.3065,1279.255,0.18204,-424.198245,-424.189406,-424.188462,-424.231475,35.248,-1969.378638163,-1982.4960862991,-1994.350986327,-1827.348878612 -gdb_85985,OC1CC(O)(C1)C1CN1,3.92722,1.04438,1.01975,3.6658,75.34,-0.2334,0.0593,0.2927,1246.6971,0.171132,-440.239774,-440.231127,-440.230183,-440.272862,34.12,-1846.8342880801,-1859.183037691,-1870.444941714,-1711.092796218 -gdb_85986,OC1CC(O)(C1)C1CO1,3.49714,1.13455,1.0507,1.5916,71.1,-0.2536,0.0642,0.3178,1192.9166,0.157867,-460.119723,-460.111045,-460.1101,-460.152967,33.631,-1783.7721436161,-1795.212887704,-1805.881168213,-1654.866107291 -gdb_85987,CC1(CC(O)C1=O)C=O,2.22961,1.38428,1.17312,1.178,70.39,-0.2445,-0.0547,0.1898,1128.5932,0.132039,-458.975507,-458.965713,-458.964769,-459.01084,33.983,-1693.6179255861,-1702.581264142,-1712.06418015,-1579.393717334 -gdb_85988,CC1CC(C)(C=O)C1=O,1.95384,1.56925,1.2494,2.3216,77.2,-0.2427,-0.0488,0.1939,1134.8705,0.15602,-423.054128,-423.044316,-423.043372,-423.089189,34.971,-1879.2865435241,-1890.0163199151,-1900.685227933,-1751.776714724 -gdb_85989,CC1CC(O)(C=O)C1=O,1.92614,1.72219,1.24145,1.6303,70.13,-0.2535,-0.0565,0.197,1077.5841,0.132532,-458.976127,-458.966791,-458.965847,-459.010161,33.701,-1694.0069811661,-1703.257718844,-1712.740634852,-1578.967638723 -gdb_85990,CC1NC(C)(C=O)C1=O,2.59682,1.20502,1.14251,4.141,74.41,-0.2428,-0.0511,0.1917,1190.7488,0.144303,-439.094247,-439.084534,-439.08359,-439.129136,34.542,-1755.857405751,-1765.7601252801,-1775.836037293,-1634.6170193701 -gdb_85991,CC1OC(C)(C=O)C1=O,2.43619,1.26917,1.21818,2.9747,70.86,-0.2535,-0.0615,0.192,1143.9503,0.13149,-458.976275,-458.966678,-458.965734,-459.011028,33.692,-1694.0998524981,-1703.186810327,-1712.669726335,-1579.5116890261 -gdb_85992,CN1CC(C)(C=O)C1=O,2.27665,1.3297,1.19289,3.2242,75.27,-0.2468,-0.0348,0.212,1164.7059,0.145367,-439.121267,-439.111489,-439.110545,-439.156267,33.812,-1772.812698931,-1782.6746303751,-1792.750542388,-1651.6419660491 -gdb_85993,CN1CC(O)(C=O)C1=N,2.26787,1.40051,1.20333,3.4773,72.31,-0.237,-0.0352,0.2019,1125.394,0.133442,-455.136692,-455.127028,-455.126084,-455.17167,33.674,-1633.887853912,-1642.932141129,-1652.415057137,-1519.080689799 -gdb_85994,CN1CC(O)(C=O)C1=O,2.27513,1.38253,1.21873,2.8644,68.02,-0.253,-0.0435,0.2095,1109.3529,0.121476,-475.042574,-475.032996,-475.032052,-475.077444,32.759,-1587.0989003451,-1595.308600592,-1604.1985205951,-1478.961529393 -gdb_85995,OC1CC(O)(C=O)C1=O,2.00593,1.80193,1.28797,2.0899,63.06,-0.2534,-0.0663,0.1871,1004.4153,0.109472,-494.898529,-494.889871,-494.888926,-494.93172,31.753,-1508.9803049351,-1516.8787607181,-1525.1750572071,-1406.526910505 -gdb_85996,CC1(CC(O)C1O)C=O,2.54854,1.26335,1.16844,3.1709,72.26,-0.2417,-0.0217,0.2201,1148.784,0.156332,-460.159626,-460.149826,-460.148882,-460.194226,35.839,-1808.8116352431,-1819.548314233,-1830.2172222511,-1680.756501122 -gdb_85997,CC1C(O)CC1(C)C=O,2.43429,1.25048,1.14397,1.9999,79.21,-0.2428,-0.0195,0.2233,1204.99,0.179683,-424.229776,-424.219701,-424.218757,-424.264485,37.28,-1989.1646244421,-2001.506471454,-2013.361371482,-1848.062950702 -gdb_85998,CC1C(O)CC1(O)C=O,2.49343,1.30226,1.21441,3.1165,72.1,-0.248,-0.0297,0.2182,1132.6866,0.15651,-460.159334,-460.149805,-460.148861,-460.193482,35.518,-1808.6284026151,-1819.5351365441,-1830.2040445621,-1680.2896344261 -gdb_85999,CC1CC(C)(C=O)C1C,1.90591,1.44944,1.33949,2.5396,85.46,-0.2463,-0.0218,0.2245,1193.3975,0.203191,-388.303546,-388.293224,-388.292279,-388.338438,38.536,-2171.789196221,-2185.7537815071,-2198.794046036,-2017.6874185281 -gdb_86000,CC1CC(C)(C=O)C1O,1.99678,1.54,1.35546,3.0747,78.51,-0.2479,-0.0367,0.2113,1127.1491,0.18051,-424.234103,-424.224375,-424.22343,-424.268186,36.575,-1991.8798558851,-2004.4394485201,-2016.2937210391,-1850.3853615111 -gdb_86001,CC1CC(O)(C=O)C1C,1.92672,1.47074,1.36589,1.5168,78.36,-0.2462,-0.0342,0.2121,1142.0491,0.179637,-424.229999,-424.22001,-424.219066,-424.264424,37.364,-1989.3045589491,-2001.700371735,-2013.5552717631,-1848.024672653 -gdb_86002,CC1CC(O)(C=O)C1O,1.97625,1.51077,1.36931,2.5249,71.47,-0.2452,-0.0331,0.2121,1093.7464,0.155989,-460.155763,-460.145949,-460.145005,-460.190045,36.198,-1806.3875679761,-1817.11546184,-1827.7843698581,-1678.132885993 -gdb_86003,CC1N(C)CC1(O)C=O,2.14878,1.33722,1.16855,2.2595,76.56,-0.2277,-0.0337,0.194,1199.6945,0.167631,-440.269635,-440.259635,-440.258691,-440.304479,36.41,-1865.572334329,-1877.0720642631,-1888.333968286,-1730.9327482711 -gdb_86004,CC1NC(C)(C=O)C1O,2.73268,1.22054,1.0559,3.5147,75.68,-0.2345,-0.0291,0.2054,1229.0226,0.168377,-440.272875,-440.262939,-440.261994,-440.307687,36.617,-1867.605463489,-1879.1453539991,-1890.406630513,-1732.945797143 -gdb_86005,CC1OC(C)(C=O)C1C,1.94871,1.48284,1.39275,3.3409,78.56,-0.2387,-0.0291,0.2096,1143.6258,0.178956,-424.230053,-424.219905,-424.218961,-424.264862,37.132,-1989.3384444351,-2001.6344832901,-2013.489383318,-1848.2995215951 -gdb_86006,CC1OC(C)(C=O)C1O,2.00064,1.60183,1.37346,1.8534,71.72,-0.2504,-0.0465,0.2038,1083.8699,0.156131,-460.1605,-460.150898,-460.149954,-460.194784,35.263,-1809.3600781091,-1820.221003881,-1830.889911899,-1681.1066511441 -gdb_86007,OC1CC(O)(C=O)C1O,2.07861,1.60549,1.46035,3.2085,64.24,-0.258,-0.052,0.206,1005.253,0.133723,-496.089091,-496.080332,-496.079388,-496.121976,33.469,-1628.2170550791,-1637.829237941,-1647.312153949,-1512.2006811231 -gdb_86008,CC1(CC(O)C=C1)C=O,3.31572,1.03768,1.02431,2.0043,78.05,-0.2469,-0.0329,0.214,1251.8496,0.157679,-423.046585,-423.037399,-423.036455,-423.080961,34.141,-1874.5532431371,-1885.675840162,-1896.34474818,-1746.613570672 -gdb_86009,CC1CC(C)(C=O)C=C1,2.73041,1.13423,1.07343,2.7741,84.65,-0.2379,-0.017,0.2209,1276.8719,0.180953,-387.119816,-387.110272,-387.109327,-387.154608,35.475,-2056.8395875651,-2069.5152693651,-2081.369541884,-1916.0460207441 -gdb_86010,CC1CC(O)(C=O)C=C1,2.49734,1.29076,1.0974,3.2517,77.86,-0.247,-0.0339,0.2132,1197.0266,0.157444,-423.047553,-423.038352,-423.037407,-423.081779,34.273,-1875.1606718491,-1886.273856239,-1896.942136748,-1747.126873034 -gdb_86011,CC1OC(C)(C=O)C=C1,2.95028,1.19331,1.11943,3.0239,78.53,-0.2341,-0.0341,0.2,1197.9259,0.156393,-423.048983,-423.039656,-423.038712,-423.083318,34.288,-1876.0580097191,-1887.0921279751,-1897.761035993,-1748.0926093851 -gdb_86012,OC1CC(O)(C=O)C=C1,2.37919,1.61845,1.28396,3.3297,69.33,-0.2525,-0.0504,0.2021,1024.868,0.134747,-458.975268,-458.966818,-458.965874,-459.007987,32.344,-1693.4679509351,-1703.274661587,-1712.757577595,-1577.603434157 -gdb_86013,CC1(CC(O)C=C1)C#C,3.21925,1.12641,1.08308,1.307,83.04,-0.2501,0.001,0.2511,1206.6743,0.157693,-385.864853,-385.855628,-385.854684,-385.898564,35.439,-1897.190630312,-1908.2893819951,-1918.958290013,-1769.0896880341 -gdb_86014,CC1(CC(O)C=C1)C#N,2.87162,1.14812,1.08776,4.166,77.56,-0.2697,-0.015,0.2547,1197.3901,0.147439,-401.973498,-401.964666,-401.963722,-402.007102,33.289,-1816.7621742731,-1827.2183567401,-1837.294268753,-1694.971462499 -gdb_86015,CC1CC(C)(C=C1)C#C,2.78161,1.14885,1.08258,0.6493,90.54,-0.2427,0.015,0.2577,1276.793,0.180987,-349.940977,-349.931476,-349.930532,-349.974884,36.749,-2081.292358277,-2093.9956504731,-2105.850550501,-1940.199469663 -gdb_86016,CC1CC(C)(C=C1)C#N,2.80583,1.15148,1.08957,4.0846,85.02,-0.2629,-0.0031,0.2597,1249.9684,0.170851,-366.050445,-366.041314,-366.04037,-366.084182,34.588,-2001.3803421451,-2013.4266324181,-2024.688536441,-1866.5581509681 -gdb_86017,CC1CC(N)(C=C1)C#N,2.87315,1.14777,1.09376,3.001,81.77,-0.2652,-0.006,0.2591,1226.9481,0.159936,-382.09372,-382.084692,-382.083748,-382.127387,34.141,-1879.9316227761,-1891.1533662231,-1901.822274241,-1751.442879936 -gdb_86018,CC1CC(O)(C=C1)C#C,2.95103,1.13023,1.08378,1.1504,83.69,-0.2477,0.0067,0.2545,1238.8416,0.157248,-385.866127,-385.856821,-385.855877,-385.899984,35.585,-1897.9900767781,-1909.0380002321,-1919.70690825,-1769.9807508141 -gdb_86019,CC1CC(O)(C=C1)C#N,2.97267,1.1328,1.09074,3.4151,78.23,-0.27,-0.0133,0.2567,1212.1651,0.147033,-401.973281,-401.964369,-401.963424,-402.006948,33.45,-1816.6260048201,-1827.031986567,-1837.107271071,-1694.8748261131 -gdb_86020,CC1NC(C)(C=C1)C#N,2.86883,1.18346,1.12746,3.4102,82.3,-0.2397,-0.007,0.2327,1207.3291,0.159054,-382.092397,-382.083328,-382.082384,-382.125977,34.28,-1879.101428369,-1890.2974439471,-1900.966351965,-1750.558092246 -gdb_86021,CC1OC(C)(C=C1)C#C,2.95995,1.19807,1.15357,1.4796,83.92,-0.2448,0.0064,0.2512,1196.7464,0.156394,-385.865984,-385.856664,-385.855719,-385.899855,35.439,-1897.9003429911,-1908.939481319,-1919.607761828,-1769.899802153 -gdb_86022,CC1OC(C)(C=C1)C#N,2.9611,1.20553,1.16147,4.4604,78.43,-0.265,-0.013,0.252,1169.9025,0.146157,-401.973655,-401.964696,-401.963752,-402.007272,33.373,-1816.8606931861,-1827.23718201,-1837.313094023,-1695.078139029 -gdb_86023,CN1CC(C)(N=C1)C#N,3.09947,1.16675,1.09875,5.8552,78.71,-0.2307,0.0061,0.2368,1195.4435,0.147841,-398.154424,-398.145371,-398.144427,-398.188324,32.749,-1769.419757768,-1779.7366332371,-1789.81254525,-1647.4545984921 -gdb_86024,NC1(CC(O)C=C1)C#N,3.3413,1.1848,1.12396,5.3745,74.39,-0.2525,-0.0214,0.231,1126.5842,0.136757,-418.015667,-418.007097,-418.006152,-418.048612,32.65,-1694.61942995,-1704.350839522,-1713.833128021,-1578.792563712 -gdb_86025,OC1CC(O)(C=C1)C#C,3.46485,1.18374,1.12122,2.4555,76.01,-0.2535,-0.0119,0.2415,1131.5072,0.134493,-421.791243,-421.782557,-421.781613,-421.824263,33.729,-1714.6664599731,-1724.32570601,-1733.808622018,-1599.246847076 -gdb_86026,OC1CC(O)(C=C1)C#N,3.45259,1.18104,1.12176,2.7179,70.6,-0.2738,-0.032,0.2418,1109.5063,0.12409,-437.89726,-437.888892,-437.887947,-437.930214,31.725,-1632.5889102821,-1641.558523928,-1650.447816422,-1523.505255758 -gdb_86027,CC1(CC#C)CC(O)C1,3.13099,0.96251,0.87892,1.3847,83.91,-0.2574,0.0477,0.3051,1401.42,0.179919,-387.049193,-387.039339,-387.038395,-387.083628,37.803,-2012.5230194581,-2025.0041734681,-2036.859073496,-1871.505431924 -gdb_86028,CC1(CC#N)CC(O)C1,3.16768,0.96238,0.8799,3.6059,78.79,-0.2692,0.0278,0.297,1373.2974,0.169699,-403.15778,-403.14828,-403.147335,-403.192111,35.706,-1932.058167897,-1943.8722798401,-1955.133556354,-1797.352693394 -gdb_86029,CC1CC(C)(CC#C)C1,3.18831,0.93537,0.86716,0.705,91.62,-0.2561,0.0529,0.3091,1475.8446,0.203384,-351.124817,-351.114639,-351.113695,-351.159674,39.02,-2196.3109929231,-2210.3665670141,-2223.407459052,-2042.4432760871 -gdb_86030,CC1CC(C)(CC#C)O1,2.92264,1.06737,0.94006,1.9479,84.66,-0.2409,0.0494,0.2904,1359.1558,0.179217,-387.055349,-387.045319,-387.044374,-387.090423,37.589,-2016.385964862,-2028.7566772881,-2040.610949807,-1875.7693555791 -gdb_86031,CC1CC(C)(CC#N)C1,3.23531,0.93335,0.86698,4.0619,86.48,-0.2953,0.0333,0.3286,1448.4323,0.193237,-367.234037,-367.224227,-367.223283,-367.268766,36.884,-2116.2433545591,-2129.6406717091,-2142.088567742,-1968.6726905381 -gdb_86032,CC1CC(C)(CC#N)O1,2.94189,1.07197,0.9429,5.2675,79.51,-0.2591,0.0293,0.2883,1329.6217,0.169042,-403.163853,-403.154201,-403.153257,-403.198786,35.461,-1935.8690300541,-1947.5877606291,-1958.849664652,-1801.5413159691 -gdb_86033,CC1CC(O)(CC#C)C1,2.87279,1.07362,0.94117,1.0887,84.26,-0.2509,0.0409,0.2918,1346.7264,0.179822,-387.053633,-387.043777,-387.042833,-387.088362,37.647,-2015.309159418,-2027.78905841,-2039.643958438,-1874.4760595301 -gdb_86034,CC1CC(O)(CC#N)C1,3.60799,0.92263,0.87749,3.3373,79.63,-0.2735,0.0243,0.2977,1404.4006,0.16953,-403.162567,-403.153057,-403.152113,-403.19709,35.648,-1935.0620534801,-1946.869890333,-1958.131794356,-1800.477060705 -gdb_86035,CN1CC(C1)(CC#N)N,3.60048,0.94341,0.88874,3.639,80.35,-0.2268,0.0274,0.2542,1382.1773,0.17075,-399.313427,-399.303912,-399.302968,-399.347916,35.267,-1868.852951381,-1880.6570231801,-1891.918927203,-1733.886433134 -gdb_86036,CN1CC(C1)(CC#C)O,3.64332,0.95121,0.89849,1.7427,81.97,-0.2101,0.038,0.2481,1383.8652,0.168027,-403.085881,-403.076112,-403.075168,-403.120544,36.593,-1886.940898306,-1898.5862103281,-1909.848114351,-1752.443756791 -gdb_86037,CN1CC(C1)(CC#N)O,3.59627,0.95263,0.89292,4.8309,76.76,-0.2353,0.0313,0.2666,1363.008,0.157926,-419.193488,-419.184116,-419.183172,-419.227913,34.522,-1805.861087925,-1816.866340767,-1827.535248785,-1677.591973235 -gdb_86038,OC1CC(O)(CC#C)C1,2.77122,1.16966,0.99176,0.9262,77.22,-0.2507,0.0439,0.2946,1245.4727,0.15657,-422.979507,-422.970112,-422.969167,-423.013405,36.238,-1832.4611944351,-1843.452642079,-1854.1209225881,-1704.221572668 -gdb_86039,OC1CC(O)(CC#N)C1,2.73478,1.19117,1.00093,4.325,72.06,-0.2695,0.0256,0.2951,1212.5225,0.146257,-439.087479,-439.078429,-439.077484,-439.121226,34.209,-1751.610424839,-1761.929182835,-1772.004467339,-1629.65342318 -gdb_86040,CC1(CC(O)C1)NC=O,3.34933,1.02182,1.00514,4.7618,75.95,-0.2421,0.0316,0.2736,1275.589,0.169485,-440.299587,-440.290005,-440.289061,-440.333966,35.837,-1884.367483897,-1896.129512593,-1907.3914166161,-1749.436106154 -gdb_86041,CC1(CC(O)C1)OC=N,2.97917,0.99486,0.86904,4.101,77.7,-0.2581,0.0217,0.2798,1391.2167,0.168901,-440.270768,-440.261187,-440.260242,-440.305275,35.871,-1866.283302026,-1878.045958231,-1889.3072347451,-1731.432245435 -gdb_86042,CC1(CC(O)C1)OC=O,3.95671,0.90961,0.87373,4.277,72.79,-0.266,0.0088,0.2747,1362.8645,0.15676,-460.174827,-460.165486,-460.164542,-460.208863,34.705,-1818.3503995521,-1829.375105173,-1840.044013191,-1689.941350355 -gdb_86043,CC1(CC=O)CC(O)C1,3.54354,0.85514,0.79838,2.2093,79.03,-0.2488,-0.0235,0.2253,1482.3219,0.179798,-424.224813,-424.214911,-424.213967,-424.259984,36.653,-1986.0502972751,-1998.500703344,-2010.3556033721,-1845.238532693 -gdb_86044,CC1CC(C)(C1)NC=O,2.96212,1.03895,0.95807,3.5274,83.35,-0.2449,0.0306,0.2754,1366.4339,0.192891,-404.376368,-404.366451,-404.365507,-404.411058,37.193,-2068.8814852751,-2082.2110314531,-2094.658927486,-1921.0303247311 -gdb_86045,CC1CC(C)(C1)OC=O,3.77193,0.89797,0.85466,4.3526,79.84,-0.2671,0.0093,0.2764,1441.8721,0.180109,-424.249527,-424.239752,-424.238808,-424.284286,36.087,-2001.5585547011,-2014.0886544131,-2025.943554441,-1860.4882564111 -gdb_86046,CC1CC(C)(CC=O)C1,3.55682,0.84405,0.79434,2.9287,86.66,-0.2435,-0.0192,0.2243,1551.0734,0.203122,-388.301215,-388.290957,-388.290013,-388.336969,37.898,-2170.3264727421,-2184.3312186041,-2197.372110642,-2016.7656078071 -gdb_86047,CC1CC(C)(CC=O)O1,3.02652,0.99384,0.87681,3.6329,79.45,-0.2422,-0.0204,0.2218,1407.2117,0.179303,-424.23331,-424.223292,-424.222348,-424.269026,36.356,-1991.3822412481,-2003.7598562731,-2015.6147563011,-1850.9124690711 -gdb_86048,CC1CC(O)(CC=O)C1,3.52467,0.94051,0.92153,2.5466,79.23,-0.2508,-0.0337,0.2172,1391.2654,0.18012,-424.234981,-424.225419,-424.224475,-424.269442,36.046,-1992.4308087871,-2005.094567916,-2016.949467944,-1851.1735128151 -gdb_86049,CC1(CN(C1)C)NC=O,3.08579,1.05179,0.97721,3.5554,80.66,-0.2171,0.0282,0.2453,1325.9988,0.181354,-420.41019,-420.400402,-420.399458,-420.44489,36.03,-1941.500923329,-1954.022237915,-1965.877137943,-1800.033411842 -gdb_86050,CC1(CN(C1)C)OC=O,3.27074,0.9587,0.86123,3.6084,77.42,-0.2299,0.004,0.2339,1409.6948,0.168492,-440.283837,-440.274241,-440.273296,-440.318334,34.962,-1874.4842171471,-1886.2374607171,-1897.498737231,-1739.626885466 -gdb_86051,CN1CC(C1)(CC=O)O,3.55592,0.97487,0.94729,3.2438,76.5,-0.2101,-0.0379,0.1723,1341.0383,0.168249,-440.266461,-440.256967,-440.256022,-440.300979,35.015,-1863.580620763,-1875.397870251,-1886.659146765,-1728.736466771 -gdb_86052,OC1CC(O)(CC=O)C1,2.81911,1.18669,1.03039,2.8357,71.62,-0.2488,-0.0323,0.2166,1210.2568,0.156984,-460.159962,-460.150891,-460.149946,-460.193672,34.531,-1809.0224782671,-1820.216611318,-1830.884891827,-1680.408861136 -gdb_86053,CC1=C(C)C(=O)C(O)C1,2.3309,1.50215,0.95155,3.5542,80.61,-0.2403,-0.0435,0.1968,1240.5025,0.157705,-423.079617,-423.070043,-423.069098,-423.114317,34.634,-1895.2811204251,-1906.1602439581,-1916.828524467,-1767.5447608761 -gdb_86054,CC1=C(N)CC(O)C1=O,2.36853,1.53184,0.96633,5.5165,78.49,-0.2193,-0.0173,0.202,1197.4361,0.147336,-439.140129,-439.130806,-439.129862,-439.174177,34.452,-1784.648773689,-1794.7962217281,-1804.872133741,-1662.880652239 -gdb_86055,CC1CC(C)=C(C)C1=O,2.22197,1.51015,0.95442,3.5755,87.72,-0.2289,-0.0317,0.1972,1290.1928,0.180915,-387.156578,-387.146499,-387.145555,-387.192289,36.199,-2079.9080734231,-2092.2480379081,-2104.102937936,-1939.6911873731 -gdb_86056,CC1CC(N)=C(C)C1=O,2.25638,1.53653,0.9695,5.4437,85.58,-0.2112,-0.0074,0.2038,1247.3696,0.170599,-403.215439,-403.205685,-403.204741,-403.250062,36.018,-1968.239709328,-1979.8944339851,-1991.156338008,-1833.7174674531 -gdb_86057,CC1=C(C(=O)N(C1)C)C,2.37999,1.51416,0.94717,3.9738,84.67,-0.2305,-0.0133,0.2173,1269.4265,0.169805,-403.219107,-403.209066,-403.208122,-403.254292,35.327,-1970.54141234,-1982.0160419141,-1993.277945937,-1836.3718305231 -gdb_86058,CC1=C(CN(C1=O)C)N,2.41546,1.5351,0.95622,5.2112,82.04,-0.2065,0.0027,0.2092,1231.6914,0.159107,-419.271317,-419.26146,-419.260516,-419.306377,35.093,-1854.699485886,-1865.400396863,-1876.069304881,-1726.828839411 -gdb_86059,CC1=C(C)C(O)C(O)C1,2.12916,1.56605,1.04106,2.4034,81.46,-0.233,0.022,0.2549,1220.7327,0.181624,-424.250837,-424.241204,-424.24026,-424.284804,36.65,-2002.3805914911,-2014.999797481,-2026.854697509,-1860.8133060731 -gdb_86060,CC1C(O)CC(C)=C1C,2.06322,1.54535,1.0167,1.7495,88.95,-0.2238,0.029,0.2529,1281.2422,0.204432,-388.321412,-388.311237,-388.310293,-388.355867,38.591,-2183.0002720151,-2197.057101124,-2210.097993162,-2028.624272889 -gdb_86061,CC1CC(C)=C(C)C1C,2.21061,1.37131,0.95646,0.1639,96.03,-0.2151,0.0375,0.2526,1378.332,0.227901,-352.394448,-352.383909,-352.382965,-352.429244,39.981,-2365.1642521881,-2380.7704010181,-2394.997285066,-2197.887295531 -gdb_86062,CC1CC(C)=C(C)C1O,2.24729,1.40144,0.96606,1.7427,88.98,-0.2293,0.0238,0.2532,1327.1702,0.204389,-388.323066,-388.312706,-388.311762,-388.357891,38.765,-2184.038171901,-2197.9789118451,-2211.019803883,-2029.8943511051 -gdb_86063,CC1=C(CC(O)C1)C#C,2.48648,1.28296,0.95697,1.4246,88.26,-0.2234,-0.0172,0.2063,1268.4875,0.157669,-385.884634,-385.875334,-385.87439,-385.918454,35.281,-1909.6033858411,-1920.6550743491,-1931.323982367,-1781.5708420441 -gdb_86064,CC1=C(CC(O)C1)C#N,2.51252,1.28137,0.95827,3.6638,81.56,-0.2575,-0.0402,0.2173,1242.5202,0.147502,-401.990964,-401.98204,-401.981096,-402.024618,33.1,-1827.7222464671,-1838.1206981061,-1848.196610119,-1705.962910143 -gdb_86065,CC1CC(C)=C(C1)C#C,2.71585,1.1624,0.84377,0.9074,95.99,-0.2146,-0.009,0.2055,1410.6593,0.181082,-349.960019,-349.950328,-349.949384,-349.994239,36.679,-2093.241384655,-2105.8254501411,-2117.680350169,-1952.3449063581 -gdb_86066,CC1CC(C)=C(C1)C#N,2.74878,1.16231,0.84694,4.6698,89.12,-0.2477,-0.0319,0.2158,1381.4805,0.171019,-366.067193,-366.057891,-366.056947,-366.101254,34.441,-2011.889862877,-2023.8288491111,-2035.090753134,-1877.2709846161 -gdb_86067,CC1=C(CN(C1)C)C#N,2.8098,1.20488,0.86675,4.4215,86.48,-0.2198,-0.0369,0.1829,1335.587,0.159004,-382.097368,-382.088129,-382.087185,-382.131307,33.54,-1882.2207756081,-1893.310114656,-1903.979022674,-1753.902715216 -gdb_86068,CC1=C(CC(O)C1)C=O,2.14821,1.37622,0.94122,3.6374,81.57,-0.2475,-0.0558,0.1917,1271.0754,0.157991,-423.061142,-423.051935,-423.050991,-423.09519,33.965,-1883.6878916501,-1894.7973109861,-1905.4662190041,-1755.5423962331 -gdb_86069,CC1CC(C)=C(C1)C=O,2.23353,1.26887,0.83834,3.7954,89.15,-0.2405,-0.0482,0.1923,1405.8376,0.181568,-387.137113,-387.127604,-387.12666,-387.17141,35.227,-2067.6936107381,-2080.3912553531,-2092.246155381,-1926.5894269621 -gdb_86070,CC1CC(C=O)=C(C)N1,2.22067,1.35994,0.93274,5.5088,87.72,-0.2022,-0.0243,0.1779,1301.7148,0.170536,-403.193928,-403.184482,-403.183538,-403.228253,34.774,-1954.7413632291,-1966.5893606581,-1977.851264681,-1820.0321236721 -gdb_86071,CC1CC(N)=C(C1)C=O,2.31303,1.26578,0.84336,5.3649,86.9,-0.2103,-0.028,0.1824,1372.1287,0.17101,-403.194286,-403.184998,-403.184054,-403.228157,35.052,-1954.966011451,-1966.9131553021,-1978.175059325,-1819.971882808 -gdb_86072,NC1=C(CC(O)C1)C=O,2.33201,1.27677,0.84701,6.2946,79.71,-0.2126,-0.0305,0.1821,1313.9379,0.147325,-439.116798,-439.107683,-439.106739,-439.150597,34.006,-1770.0083612101,-1780.286331121,-1790.362243134,-1648.083990019 -gdb_86073,CC1=C2CCC2C(O)C1,2.05121,1.79908,1.15563,1.5371,86.41,-0.2215,0.0206,0.2421,1147.5868,0.183056,-387.080237,-387.071647,-387.070703,-387.113082,33.798,-2032.0034088541,-2045.2777342401,-2057.132634268,-1889.9880820101 -gdb_86074,CC1=C2COC2C(O)C1,2.19033,1.7854,1.19597,2.8581,78.93,-0.2266,0.0118,0.2385,1092.6813,0.158741,-422.988024,-422.979495,-422.978551,-423.020974,32.35,-1837.8056885881,-1849.340559026,-1860.009467044,-1708.9711882891 -gdb_86075,CC1CC(C)=C2CCC12,1.98489,1.78076,1.12184,0.1576,93.39,-0.2112,0.0309,0.2422,1208.4817,0.206508,-351.15408,-351.145142,-351.144198,-351.187298,35.141,-2214.6737887901,-2229.5074740411,-2242.548366079,-2059.7775847031 -gdb_86076,CC1CC(C)=C2COC12,2.12868,1.76547,1.17496,1.8067,85.38,-0.2259,0.0129,0.2388,1141.5801,0.182546,-387.069123,-387.060365,-387.059421,-387.102255,33.561,-2025.0292738281,-2038.1981777021,-2050.05307773,-1883.1940420671 -gdb_86077,CC1=CC(C)(C)C(O)C1,2.26025,1.35626,1.13007,1.6593,87.96,-0.2346,0.0241,0.2587,1255.7471,0.204058,-388.31704,-388.306978,-388.306033,-388.351126,38.918,-2180.2568026671,-2194.3845402931,-2207.424804822,-2025.6492527201 -gdb_86078,CC1=CC(C)(O)C(O)C1,2.47994,1.327,1.06328,2.8036,81,-0.2483,0.0071,0.2554,1238.4836,0.181013,-424.251062,-424.241471,-424.240527,-424.284782,37.205,-2002.5217810161,-2015.1673423841,-2027.022242412,-1860.7995008751 -gdb_86079,CC1CC(C)=CC1(C)C,2.2813,1.30704,1.03868,0.2951,95.29,-0.2251,0.034,0.2591,1343.6476,0.227418,-352.39115,-352.380768,-352.379824,-352.425472,40.291,-2363.094727506,-2378.7993952491,-2393.026279297,-2195.5203315831 -gdb_86080,CC1CC(C)=CC1(C)O,2.34663,1.31246,1.04267,1.3773,88.12,-0.2318,0.0288,0.2606,1298.7589,0.20378,-388.319503,-388.309343,-388.308399,-388.353686,39.171,-2181.8023573341,-2195.8685990781,-2208.909491116,-2027.2556757601 -gdb_86081,CC1OC(C)=NC1(C)C,2.28686,1.45043,1.13017,1.2365,83.33,-0.2376,0.0329,0.2705,1227.6193,0.192414,-404.39495,-404.384945,-404.384001,-404.429437,37.635,-2080.541857513,-2093.816182899,-2106.264078932,-1932.563312642 -gdb_86082,CC1OC(N)=NC1(C)C,2.31664,1.47794,1.14492,1.5034,79.82,-0.2191,0.0603,0.2794,1185.6874,0.182056,-420.45103,-420.44141,-420.440466,-420.484772,37.166,-1967.128390889,-1979.755126987,-1991.610027015,-1825.0597257801 -gdb_86083,CC1=CC2(CC2)C(O)C1,2.57269,1.35359,1.04237,1.5487,86.89,-0.2189,0.026,0.245,1240.6724,0.182158,-387.097001,-387.087957,-387.087012,-387.130613,35.115,-2042.52296973,-2055.5124060301,-2067.366678549,-1900.9889422891 -gdb_86084,CC1=CC2(CN2)C(O)C1,2.80621,1.34775,1.0094,3.0202,83.27,-0.2265,0.0112,0.2377,1224.501,0.171387,-403.143403,-403.134781,-403.133836,-403.176485,33.66,-1923.036471004,-1935.401535849,-1946.662812363,-1787.5472377601 -gdb_86085,CC1=CC2(CO2)C(O)C1,2.88073,1.35092,1.01585,2.3808,79,-0.2429,0.0038,0.2467,1202.7577,0.15865,-423.025027,-423.016491,-423.015547,-423.058,33.022,-1861.0254041151,-1872.55588199,-1883.2247900081,-1732.2053365231 -gdb_86086,CC1CC(C)=CC11CC1,2.55878,1.33658,0.97916,0.3275,93.86,-0.2101,0.0336,0.2437,1315.2366,0.205807,-351.170013,-351.160803,-351.159859,-351.20354,36.279,-2224.671889687,-2239.3348924901,-2252.375784528,-2069.969585881 -gdb_86087,CC1CC(C)=CC11CN1,2.60584,1.33957,0.98066,1.827,89.85,-0.217,0.0271,0.2441,1291.8395,0.194655,-367.212083,-367.203049,-367.202105,-367.245438,35.321,-2102.4670219731,-2116.3512861071,-2128.79918214,-1954.0341605861 -gdb_86088,CC1CC(C)=CC11CO1,2.6117,1.34738,0.98062,2.1495,86.17,-0.23,0.0171,0.2471,1274.7298,0.181887,-387.097176,-387.088206,-387.087262,-387.130639,34.604,-2042.6327838051,-2055.6686557711,-2067.523555799,-1901.005257523 -gdb_86089,CC1OC(C)=NC11CC1,2.59836,1.47609,1.07498,1.2464,81.59,-0.2214,0.0306,0.252,1192.0506,0.170347,-403.171598,-403.162663,-403.161719,-403.205472,33.799,-1940.7290872591,-1952.897741787,-1964.15964581,-1805.736841143 -gdb_86090,CC1OC(N)=NC11CC1,2.6369,1.50014,1.08393,1.6096,77.78,-0.2045,0.0589,0.2635,1153.0134,0.159984,-419.226856,-419.218271,-419.217327,-419.260332,33.359,-1826.799808237,-1838.2989106621,-1848.96781868,-1697.935187506 -gdb_86091,CC1=CC(C#C)C(O)C1,2.99722,1.19446,0.9723,1.1422,84.47,-0.2376,0.0214,0.2589,1264.8477,0.157744,-385.873855,-385.864698,-385.863753,-385.907465,34.948,-1902.8394663301,-1913.9808886251,-1924.649169134,-1774.6751456431 -gdb_86092,CC1=CC(C#N)C(O)C1,3.00351,1.20293,0.97597,4.0224,78.93,-0.2547,0.005,0.2597,1237.1343,0.147448,-401.981838,-401.97301,-401.972066,-402.015343,32.919,-1821.995599333,-1832.454291836,-1842.530203849,-1700.142764168 -gdb_86093,CC1CC(C)=CC1C#C,2.41498,1.2931,0.97752,0.9407,90.81,-0.2345,0.0221,0.2566,1306.3777,0.18115,-349.94646,-349.936862,-349.935918,-349.980595,36.519,-2084.732990124,-2097.3754139471,-2109.230313975,-1943.7831735621 -gdb_86094,CC1CC(C)=CC1C#N,2.45569,1.29645,0.98309,4.276,85.38,-0.2526,0.0045,0.2571,1277.9877,0.171067,-366.056212,-366.047011,-366.046067,-366.090132,34.328,-2004.9991865481,-2017.0015511911,-2028.263455214,-1870.2918295181 -gdb_86095,CC1NC(N)=NC1C#N,2.92299,1.29861,1.01575,6.14,73.97,-0.2335,0.0289,0.2625,1169.0993,0.138028,-414.225106,-414.216533,-414.215589,-414.258454,32.17,-1665.169177562,-1674.898077098,-1684.380993106,-1549.235007285 -gdb_86096,CC1OC(C)=NC1C#C,2.65738,1.35636,1.02743,1.5673,78.9,-0.2498,0.0192,0.269,1205.1883,0.145975,-401.94373,-401.934488,-401.933544,-401.978194,33.819,-1798.0824863611,-1808.281390138,-1818.357302151,-1676.831432327 -gdb_86097,CC1OC(C)=NC1C#N,2.70302,1.36036,1.03317,4.3096,73.71,-0.2689,0.0005,0.2694,1176.902,0.135619,-418.051135,-418.042236,-418.041292,-418.085481,31.76,-1716.875919162,-1726.400878273,-1735.883794281,-1601.928193033 -gdb_86098,CC1OC(N)=NC1C#C,2.61952,1.40475,1.0551,2.0782,75.37,-0.2295,0.0412,0.2707,1156.9962,0.135695,-418.000065,-417.991221,-417.990276,-418.033625,33.355,-1684.829034532,-1694.388506638,-1703.870795137,-1569.388086329 -gdb_86099,CC1OC(N)=NC1C#N,2.65801,1.41269,1.06269,5.3244,70.23,-0.2467,0.023,0.2697,1128.0336,0.125274,-434.108429,-434.099906,-434.098962,-434.141837,31.401,-1604.224248464,-1613.095970706,-1621.985890709,-1495.0652928601 -gdb_86100,CN1CC(C)=CC1C#N,2.55964,1.27208,0.91113,4.8343,83.3,-0.2259,0.0028,0.2287,1304.8883,0.158644,-382.086838,-382.077581,-382.076637,-382.12092,33.679,-1875.613105838,-1886.6911497241,-1897.360057742,-1747.384779233 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-gdb_86201,CC1CC(O)C(O)C1O,2.42767,1.45313,1.21451,1.3963,73.22,-0.2582,0.059,0.3172,1130.9181,0.183967,-461.378538,-461.369694,-461.36875,-461.411734,34.998,-1945.8382655371,-1958.951948619,-1970.806848647,-1803.5311470081 -gdb_86202,CC1OC(C)C(C)C1C,2.2244,1.42485,1.09979,1.3378,88.24,-0.238,0.0744,0.3124,1278.0029,0.228299,-389.515291,-389.505042,-389.504098,-389.549834,39.443,-2304.318469512,-2320.105968443,-2334.332852491,-2136.626729406 -gdb_86203,CC1OC(C)C(O)C1C,2.29044,1.46876,1.17844,1.7508,81.54,-0.2367,0.0624,0.2991,1199.9552,0.204748,-425.444404,-425.434415,-425.433471,-425.478635,38.178,-2123.5030061801,-2137.6759244541,-2150.716816492,-1968.730421366 -gdb_86204,CC1OC(C)C(O)C1O,2.34121,1.50103,1.17956,2.5855,74.18,-0.242,0.0486,0.2906,1149.4499,0.18132,-461.371646,-461.361888,-461.360944,-461.405927,36.792,-1941.5134735091,-1954.0536133651,-1965.908513393,-1799.8872022451 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-gdb_86209,CC1CC(O)C(C)C=C1,2.4401,1.29216,1.00395,1.411,87.66,-0.2393,0.0265,0.2659,1302.2686,0.206242,-388.314275,-388.304777,-388.303833,-388.347971,37.1,-2178.5217402821,-2193.0033929841,-2206.044285022,-2023.669461825 -gdb_86210,CC1CC(O)C(O)C=C1,2.5432,1.30109,1.00903,2.7087,80.21,-0.2504,0.0014,0.2518,1251.1489,0.183409,-424.244143,-424.23522,-424.234276,-424.277333,35.216,-1998.1800462451,-2011.2447836251,-2023.0996836531,-1856.125186334 -gdb_86211,CC1CC(O)C=CC1C,2.39751,1.28654,0.98954,1.7437,87.17,-0.2421,0.0159,0.258,1307.0057,0.206321,-388.312327,-388.302895,-388.301951,-388.345941,37.055,-2177.29935275,-2191.822421046,-2204.863313084,-2022.395618555 -gdb_86212,CC1CC(O)C=CC1O,2.464,1.31331,1.00641,2.1134,80.16,-0.2543,0.0053,0.2596,1249.3658,0.182556,-424.238128,-424.228807,-424.227863,-424.271779,35.969,-1994.4055796101,-2007.2205684081,-2019.0754684361,-1852.640001348 -gdb_86213,CC1OC(C)C(C)C=C1,2.32646,1.42358,1.08848,0.9462,88.16,-0.2403,0.0233,0.2636,1254.9671,0.205291,-388.31368,-388.304152,-388.303207,-388.347421,36.963,-2178.148372427,-2192.611199859,-2205.651464388,-2023.324331875 -gdb_86214,CC1OC(C)C(O)C=C1,2.41081,1.43903,1.09648,1.8398,80.81,-0.2414,0.0086,0.25,1204.194,0.181998,-424.240727,-424.231497,-424.230553,-424.274263,35.558,-1996.0364755011,-2008.908567618,-2020.763467646,-1854.1987337041 -gdb_86215,OC1CC(O)C(O)C=C1,2.57,1.31525,1.01752,3.132,72.89,-0.2554,-0.0051,0.2504,1193.693,0.159739,-460.166072,-460.157349,-460.156405,-460.199131,34.102,-1812.8565582571,-1824.2690644401,-1834.9379724581,-1683.834432767 -gdb_86216,CC1CC(C#C)C(C)O1,2.90667,1.16833,0.94275,0.9766,85,-0.2458,0.0507,0.2965,1315.8268,0.180983,-387.076117,-387.066454,-387.065509,-387.111044,36.349,-2029.4180717741,-2042.0190800031,-2053.873352522,-1888.7092186681 -gdb_86217,CC1CC(C#N)C(C)O1,2.41272,1.32045,1.03078,4.0851,79.51,-0.2684,0.0276,0.296,1242.7324,0.170999,-403.184933,-403.175703,-403.174759,-403.219778,34.07,-1949.096919774,-1961.0804591471,-1972.34236317,-1814.7139848971 -gdb_86218,CC1CC(C#N)N(C)C1,2.42038,1.29883,0.97979,4.2772,83.52,-0.2344,0.027,0.2615,1282.6831,0.183382,-383.291009,-383.281689,-383.280745,-383.326018,34.522,-2003.389625963,-2016.20524227,-2028.060142298,-1862.372038429 -gdb_86219,CC1CC(C)C(C1)C#C,2.48926,1.1666,0.84879,0.8127,92.16,-0.2532,0.0571,0.3104,1435.4065,0.205131,-351.150855,-351.14093,-351.139986,-351.18597,37.872,-2212.650072265,-2226.8644061331,-2239.905298171,-2058.9442527511 -gdb_86220,CC1CC(C)C(C1)C#N,2.44917,1.18067,0.85466,4.2465,86.73,-0.3042,0.0389,0.3431,1405.5104,0.195052,-367.260234,-367.250702,-367.249758,-367.295129,35.692,-2132.6822078321,-2146.2539724841,-2158.701868517,-1985.215710305 -gdb_86221,CC1CC(C)C(N1)C#N,2.49732,1.22297,0.88002,4.8835,83.25,-0.235,0.0329,0.2679,1357.9643,0.183364,-383.298544,-383.289058,-383.288113,-383.33324,35.334,-2008.1179062781,-2020.8293560911,-2032.68362861,-1866.9039084271 -gdb_86222,CC1CC(C)C(O1)C#C,2.35143,1.29138,0.90299,1.8122,85.31,-0.245,0.0389,0.2839,1348.9651,0.180918,-387.073472,-387.063788,-387.062844,-387.108296,36.353,-2027.758310469,-2040.3461410091,-2052.201041037,-1886.9848239361 -gdb_86223,CC1CC(C)C(O1)C#N,2.27864,1.32287,0.91625,4.709,79.88,-0.2722,0.0184,0.2906,1315.7949,0.170746,-403.180708,-403.171395,-403.170451,-403.215427,34.256,-1946.445694249,-1958.3771503751,-1969.639054398,-1811.983693238 -gdb_86224,CC1CC(N)C(N1)C#N,2.47384,1.23474,0.88394,6.1297,79.77,-0.2355,0.0381,0.2737,1333.3129,0.172413,-399.340101,-399.330647,-399.329703,-399.375454,35.031,-1885.591126447,-1897.4334762951,-1908.695380318,-1751.166775976 -gdb_86225,CC1CC(N)C(O1)C#N,2.18451,1.45568,1.08567,4.4725,75.03,-0.251,0.0189,0.2699,1182.3703,0.160049,-419.222487,-419.213338,-419.212393,-419.257259,33.663,-1824.058221416,-1835.2034087651,-1845.8716892741,-1696.006852349 -gdb_86226,CC1CC(O)C(C1)C#C,2.4025,1.20421,0.86823,1.9258,84.88,-0.2506,0.0584,0.309,1377.8869,0.181493,-387.07325,-387.063533,-387.062588,-387.108338,36.729,-2027.619003471,-2040.1861262141,-2052.040398733,-1887.011179314 -gdb_86227,CC1CC(O)C(C1)C#N,2.54809,1.18095,0.85976,3.301,79.62,-0.2786,0.0288,0.3074,1354.8978,0.171553,-403.184028,-403.17477,-403.173826,-403.218781,34.441,-1948.5290241291,-1960.4949932501,-1971.756897273,-1814.088358424 -gdb_86228,CC1CC(O)C(N1)C#N,2.17331,1.42982,1.0709,3.7991,75.15,-0.2485,0.0251,0.2736,1189.459,0.160218,-419.221394,-419.21236,-419.211415,-419.255699,33.623,-1823.372354079,-1834.589704963,-1845.257985472,-1695.027938309 -gdb_86229,CC1CC(O)C(O1)C#C,2.57995,1.33527,1.08935,1.616,76.99,-0.2525,0.0381,0.2906,1181.4591,0.15769,-422.996208,-422.98696,-422.986015,-423.030346,34.812,-1842.9412222441,-1854.024913711,-1864.6931942201,-1714.852202637 -gdb_86230,CC1CC(O)C(O1)C#N,2.04058,1.47161,0.99188,3.0469,72.35,-0.2752,0.0141,0.2893,1222.3039,0.147174,-439.102662,-439.093628,-439.092684,-439.137598,32.937,-1761.1378939861,-1771.4666921261,-1781.5426041391,-1639.9270005281 -gdb_86231,CC1CC(O)CC1C#C,1.98229,1.54033,1.16387,1.6947,83.35,-0.2466,0.0499,0.2965,1185.145,0.181765,-387.071911,-387.0624,-387.061456,-387.106211,36.391,-2026.7787689201,-2039.4751585171,-2051.330058545,-1885.676467671 -gdb_86232,CC1CC(O)CC1C#N,1.94187,1.65927,1.22447,4.6715,78.23,-0.2706,0.0337,0.3043,1129.5443,0.17161,-403.181467,-403.172332,-403.171388,-403.215886,34.181,-1946.9219735801,-1958.965126308,-1970.227030331,-1812.271719869 -gdb_86233,CC1OC(C)C(O1)C#C,2.43067,1.34226,0.94388,1.0165,78.16,-0.2573,0.0303,0.2876,1276.5654,0.15695,-423.004073,-422.994655,-422.99371,-423.038662,34.738,-1847.8765805291,-1858.8535954661,-1869.521875975,-1720.070567481 -gdb_86234,CC1OC(C)C(O1)C#N,2.39355,1.36354,0.95319,3.3866,73,-0.2844,0.0089,0.2933,1245.9765,0.146635,-439.109931,-439.10087,-439.099926,-439.144312,32.712,-1765.6992569071,-1776.011112304,-1786.087024317,-1644.1400959541 -gdb_86235,CN1CC(N)C(C1)C#N,2.50452,1.27111,0.99739,5.0999,79.58,-0.2187,0.0368,0.2554,1244.4359,0.172669,-399.328955,-399.319721,-399.318777,-399.363335,34.278,-1878.596911133,-1890.5773129611,-1901.839216984,-1743.561994405 -gdb_86236,CN1CC(O)C(C1)C#N,2.24613,1.33204,0.92852,4.6556,76.94,-0.2302,0.0347,0.2649,1279.8608,0.159747,-419.214762,-419.205598,-419.204654,-419.249433,33.416,-1819.210714391,-1830.346489105,-1841.015397123,-1691.095966915 -gdb_86237,CN1CC(O)CC1C#N,2.06146,1.62731,1.21304,4.2728,75.39,-0.2336,0.0341,0.2677,1111.0059,0.159664,-419.214378,-419.205229,-419.204285,-419.248636,33.475,-1818.9697509351,-1830.114938284,-1840.783846302,-1690.595842242 -gdb_86238,OC1CC(O)C(C1)C#C,2.49988,1.19507,0.86435,2.8118,77.47,-0.253,0.0546,0.3076,1324.2519,0.157893,-422.996026,-422.986512,-422.985567,-423.031173,35.574,-1842.827015606,-1853.7437896791,-1864.412070188,-1715.37115258 -gdb_86239,OC1CC(O)C(C1)C#N,2.48891,1.20591,0.8709,5.2145,72.24,-0.2698,0.036,0.3058,1293.2358,0.147736,-439.104986,-439.095842,-439.094898,-439.139806,33.437,-1762.5962249021,-1772.8559970521,-1782.931909065,-1641.3125404001 -gdb_86240,CC1CC(C)C(C1)C=O,2.55732,1.10336,0.826,2.94,86.89,-0.2447,-0.0165,0.2282,1455.3278,0.205107,-388.329511,-388.319623,-388.318679,-388.365056,36.61,-2188.0824674061,-2202.3193915981,-2215.360283636,-2034.3904530901 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-gdb_86253,CC1CC(O)C=C1C=O,2.93962,1.13909,0.8784,3.2536,80.53,-0.2498,-0.0595,0.1903,1314.8476,0.158351,-423.05286,-423.043718,-423.042774,-423.086907,33.745,-1878.4908621121,-1889.641069533,-1900.309977551,-1750.344739186 -gdb_86254,CC1CN(C)C(C=O)=N1,3.03396,1.21907,0.9174,2.7939,81.13,-0.2193,-0.0654,0.1539,1287.4046,0.158961,-419.231996,-419.222744,-419.221799,-419.266258,33.167,-1830.025204497,-1841.105758419,-1851.774038928,-1701.65380584 -gdb_86255,CC1CN(C)C=C1C=O,3.01735,1.15339,0.8755,5.6665,90.22,-0.1988,-0.0251,0.1737,1345.5295,0.170735,-403.180484,-403.171061,-403.170117,-403.214888,34.048,-1946.305132233,-1958.1675623691,-1969.429466392,-1811.645465887 -gdb_86256,CC1OC(C)C(C=O)=C1,3.00047,1.1915,0.94401,3.0524,81.4,-0.2464,-0.0645,0.1819,1274.5446,0.157525,-423.055537,-423.046355,-423.045411,-423.08975,33.53,-1880.1707037051,-1891.2958107661,-1901.964718784,-1752.1287472731 -gdb_86257,CN1CC(O)C(C=O)=C1,3.30065,1.16348,0.90353,5.7241,83.4,-0.2065,-0.0338,0.1727,1276.8956,0.147626,-439.108378,-439.099352,-439.098408,-439.142678,32.299,-1764.7247354301,-1775.058553642,-1785.134465655,-1643.114746248 -gdb_86258,OC1CC(O)C(C=O)=C1,3.16526,1.15374,0.90139,4.2432,73.52,-0.2568,-0.0713,0.1855,1250.0212,0.135167,-458.979504,-458.970844,-458.9699,-459.012979,32.074,-1696.1260790591,-1705.801012821,-1715.2839288291,-1580.735959085 -gdb_86259,CC1(C#C)C(O)CC1O,1.81273,1.62726,1.16023,2.8544,77.87,-0.2498,0.0543,0.3041,1156.6961,0.155717,-422.975166,-422.965002,-422.964058,-423.00964,37.773,-1829.7371778661,-1840.2460710891,-1850.9149791071,-1701.859001283 -gdb_86260,CC1(C#N)C(O)CC1O,1.8092,1.64527,1.17125,5.0264,72.55,-0.2697,0.0346,0.3043,1129.4462,0.145402,-439.084267,-439.074349,-439.073405,-439.118843,35.69,-1749.5948659311,-1759.368946115,-1769.444858128,-1628.158069233 -gdb_86261,CC1CC(C)C1(C)C#C,1.71875,1.61024,1.11877,0.6837,92.1,-0.2484,0.0533,0.3018,1267.2317,0.203364,-351.126221,-351.115901,-351.114957,-351.160534,39.837,-2197.192015559,-2211.1584833721,-2224.19937541,-2042.982933827 -gdb_86262,CC1CC(C)C1(C)C#N,1.71625,1.62544,1.12788,4.1443,86.51,-0.2923,0.0344,0.3268,1240.4082,0.1933,-367.235662,-367.225728,-367.224784,-367.269779,37.636,-2117.2630566841,-2130.5825627181,-2143.030458751,-1969.3083571551 -gdb_86263,CC1CC(C)C1(N)C#N,1.76105,1.64429,1.1302,3.1419,83.35,-0.2648,0.0306,0.2954,1214.3779,0.18241,-383.281945,-383.272117,-383.271172,-383.316005,37.162,-1997.7018843871,-2010.1987261221,-2022.052998641,-1856.0887908121 -gdb_86264,CC1CC(C)C1(O)C#C,1.79954,1.6389,1.13043,1.0726,85.32,-0.2513,0.0347,0.286,1218.2196,0.179425,-387.054239,-387.04404,-387.043096,-387.088651,38.7,-2015.6894298721,-2027.9540932771,-2039.808993305,-1874.6574096311 -gdb_86265,CC1CC(C)C1(O)C#N,1.79394,1.65475,1.13781,3.4379,79.87,-0.285,0.0157,0.3007,1192.7377,0.169236,-403.161344,-403.151543,-403.150599,-403.195539,36.55,-1934.2946099731,-1945.9198417071,-1957.18174573,-1799.5037942461 -gdb_86266,CC1CC(N)C1(N)C#N,1.76451,1.65351,1.14489,5.7906,79.62,-0.2414,0.0298,0.2713,1185.6964,0.171003,-399.322888,-399.31285,-399.311906,-399.357447,37.13,-1874.78981403,-1886.2656986221,-1897.527602645,-1739.867221413 -gdb_86267,CC1CC(N)C1(O)C#N,1.84338,1.66072,1.15407,5.5538,76.2,-0.2732,0.031,0.3042,1156.8725,0.159074,-419.210758,-419.201429,-419.200485,-419.244484,35.225,-1816.698168355,-1827.7304040841,-1838.3993121021,-1687.990424874 -gdb_86268,CC1CC(O)C1(C)C#C,1.75257,1.61329,1.12993,1.8174,84.76,-0.242,0.051,0.293,1216.2602,0.179949,-387.052171,-387.042148,-387.041204,-387.086228,38.549,-2014.39174126,-2026.7668462491,-2038.621746277,-1873.1369553241 -gdb_86269,CC1CC(O)C1(C)C#N,1.74998,1.63004,1.13822,4.9222,79.28,-0.2732,0.0317,0.3049,1189.8033,0.169723,-403.161039,-403.151348,-403.150404,-403.194989,36.415,-1934.1032197281,-1945.797477452,-1957.059381475,-1799.1586642961 -gdb_86270,CC1CC(O)C1(N)C#N,1.78119,1.64961,1.14655,5.0192,76.03,-0.2549,0.0176,0.2725,1164.0517,0.158394,-419.202768,-419.193058,-419.192113,-419.236822,36.216,-1811.6843714451,-1822.477526245,-1833.1458067541,-1683.1824509161 -gdb_86271,CC1CC(O)C1(O)C#C,1.85278,1.64039,1.14931,1.3979,78.17,-0.246,0.0231,0.2692,1163.0771,0.156192,-422.981831,-422.971961,-422.971017,-423.016139,37.115,-1833.9195253511,-1844.6129062201,-1855.2818142381,-1705.937182274 -gdb_86272,CC1CC(O)C1(O)C#N,1.84513,1.65354,1.15559,3.5636,72.69,-0.2736,0.0075,0.2811,1139.1158,0.145906,-439.087521,-439.077988,-439.077043,-439.121673,35.052,-1751.6367802171,-1761.652451366,-1771.7277358701,-1629.933919703 -gdb_86273,CC1CN(C)C1(C)C#N,2.02954,1.50599,1.25859,3.3899,83.41,-0.2324,0.0283,0.2607,1166.7665,0.180993,-383.271023,-383.261021,-383.260077,-383.305283,36.959,-1990.848231089,-2003.2358862581,-2015.090786286,-1849.360639314 -gdb_86274,CC1NC(C)C1(N)C#N,1.84061,1.59461,1.15989,2.2875,80.29,-0.237,0.0274,0.2644,1185.5174,0.17058,-399.322908,-399.313071,-399.312126,-399.357147,36.651,-1874.80236421,-1886.404378111,-1897.665654625,-1739.678968713 -gdb_86275,CC1NC(C)C1(O)C#N,1.87245,1.60779,1.16603,2.7297,76.81,-0.2422,0.0118,0.2539,1164.3124,0.157721,-419.202473,-419.192775,-419.191831,-419.23658,35.902,-1811.49925629,-1822.299941198,-1832.968849216,-1683.030593738 -gdb_86276,CC1OC(C)C1(C)C#C,1.87069,1.5346,1.15614,1.1031,84.95,-0.2461,0.0451,0.2911,1216.5006,0.179237,-387.053236,-387.04307,-387.042125,-387.087726,38.256,-2015.0600383451,-2027.345409547,-2039.199682066,-1874.076963806 -gdb_86277,CC1OC(C)C1(C)C#N,1.86881,1.54782,1.1656,3.1537,79.62,-0.2636,0.0249,0.2885,1189.4983,0.169025,-403.161071,-403.151254,-403.15031,-403.195424,36.139,-1934.1233000161,-1945.738491606,-1957.000395629,-1799.431630711 -gdb_86278,CC1OC(C)C1(N)C#N,1.93954,1.54181,1.17907,2.4013,76.56,-0.2628,0.0211,0.284,1161.4429,0.157844,-419.206012,-419.196244,-419.195299,-419.240307,35.796,-1813.7200106411,-1824.476769919,-1835.145050428,-1685.369319781 -gdb_86279,CC1OC(C)C1(O)C#C,1.99097,1.52845,1.18455,2.154,78.3,-0.2489,0.0241,0.2729,1164.3875,0.1552,-422.980084,-422.97002,-422.969076,-423.014703,37.154,-1832.823267128,-1843.394911251,-1854.063819269,-1705.03607935 -gdb_86280,CC1OC(C)C1(O)C#N,1.9836,1.54481,1.19068,2.3494,73.06,-0.2673,0.004,0.2713,1138.8721,0.144953,-439.085225,-439.075588,-439.074644,-439.119511,35.038,-1750.1960195531,-1760.1464297661,-1770.222341779,-1628.5772452451 -gdb_86281,CN1CC(N)C1(C)C#N,2.03769,1.52082,1.26875,3.9743,80.05,-0.2347,0.0283,0.2631,1138.1068,0.170115,-399.314969,-399.305017,-399.304072,-399.349272,36.58,-1869.820570259,-1881.3504206251,-1892.611697139,-1734.737335338 -gdb_86282,CN1CC(O)C1(C)C#C,2.03489,1.5163,1.2676,1.342,81.6,-0.2236,0.0405,0.2641,1139.4801,0.167918,-403.087806,-403.077812,-403.076867,-403.122023,37.561,-1888.148853131,-1899.652975628,-1910.914252142,-1753.371842602 -gdb_86283,CN1CC(O)C1(C)C#N,2.04987,1.52497,1.27718,3.4253,76.36,-0.2428,0.0222,0.265,1114.0871,0.157594,-419.195668,-419.185989,-419.185045,-419.229748,35.553,-1807.2290575451,-1818.041665124,-1828.710573142,-1678.74345225 -gdb_86284,NC1(C#N)C(O)CC1O,1.86889,1.63216,1.16778,3.9748,68.9,-0.2731,0.0157,0.2888,1107.1461,0.135762,-455.135341,-455.126128,-455.125184,-455.169384,34.06,-1633.040089253,-1642.367383029,-1651.850299037,-1517.646204225 -gdb_86285,NC1CC(N)C1(N)C#N,1.81577,1.64421,1.14907,3.5355,76.65,-0.2367,0.0294,0.2661,1155.1936,0.161018,-415.375257,-415.365643,-415.364699,-415.409435,36.117,-1759.047661507,-1769.900429662,-1780.56933768,-1630.263361928 -gdb_86286,NC1CC(N)C1(O)C#N,1.87698,1.65656,1.16216,4.753,73.07,-0.2397,0.0263,0.266,1127.3918,0.148651,-435.257819,-435.248774,-435.24783,-435.29122,34.491,-1697.62519806,-1707.9464660921,-1718.022378105,-1575.090888121 -gdb_86287,NC1CC(O)C1(N)C#N,1.84065,1.63436,1.15342,3.5724,72.95,-0.2485,0.0205,0.269,1132.8822,0.148513,-435.255726,-435.246439,-435.245495,-435.289443,35.049,-1696.311821723,-1706.481232577,-1716.55714459,-1573.975804628 -gdb_86288,NC1CC(O)C1(O)C#N,1.86929,1.65341,1.15891,3.2152,69.55,-0.2491,0.0056,0.2547,1112.2609,0.135206,-455.133556,-455.124121,-455.123176,-455.167879,34.536,-1631.919985688,-1641.107972466,-1650.590260965,-1516.70180318 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-gdb_86305,CC1CC(O)C11CCO1,1.88277,1.78253,1.14037,2.5296,77.92,-0.229,0.0614,0.2903,1165.6499,0.181886,-424.201025,-424.191888,-424.190944,-424.234882,34.693,-1971.1231131831,-1984.053563637,-1995.908463665,-1829.4868017751 -gdb_86306,CC1CC(O)C11COC1,1.8982,1.70848,1.11096,2.4842,77.8,-0.2439,0.0582,0.3021,1178.0698,0.182002,-424.190904,-424.181799,-424.180855,-424.224801,34.438,-1964.7720945941,-1977.722625336,-1989.5775253641,-1823.160883546 -gdb_86307,CC1CN(C)C11COC1,1.96236,1.72017,1.13589,1.9354,82.22,-0.2126,0.0728,0.2854,1185.4981,0.19349,-404.303025,-404.293718,-404.292774,-404.337162,34.887,-2022.858092688,-2036.5704193561,-2049.018315389,-1874.659919667 -gdb_86308,CC1OC(C)C11CCC1,2.09642,1.54117,1.16818,1.6277,85.23,-0.238,0.0785,0.3165,1208.3299,0.204937,-388.275454,-388.266033,-388.265089,-388.309686,36.019,-2154.1612133931,-2168.691184288,-2181.732076326,-1999.64527976 -gdb_86309,CC1OC(C)C11CCO1,2.07447,1.62407,1.17623,2.2269,78.23,-0.2434,0.0733,0.3167,1165.244,0.18101,-424.202441,-424.193178,-424.192234,-424.236694,34.482,-1972.0116659271,-1984.863050247,-1996.717950275,-1830.623848083 -gdb_86310,CC1OC(C)C11COC1,2.13803,1.5268,1.16077,0.3326,77.93,-0.2487,0.0632,0.3119,1171.8807,0.181103,-424.193613,-424.184372,-424.183428,-424.228048,34.211,-1966.4720164751,-1979.3372059931,-1991.192106021,-1825.198405269 -gdb_86311,CN1CC(O)C11COC1,2.0625,1.69657,1.14782,2.5336,75.07,-0.2229,0.0663,0.2892,1133.9469,0.170088,-440.227348,-440.218354,-440.21741,-440.261149,33.533,-1839.0368612461,-1851.167865234,-1862.429769257,-1703.742783301 -gdb_86312,OC1CC(O)C11CCC1,1.96877,1.68775,1.13632,1.2588,77.75,-0.2492,0.0574,0.3065,1157.2597,0.182119,-424.198716,-424.18963,-424.188685,-424.232308,35.149,-1969.674194902,-1982.6366483151,-1994.490920834,-1827.871593609 -gdb_86313,OC1CC(O)C11CCO1,1.93862,1.80194,1.16417,2.4406,70.94,-0.2316,0.0544,0.286,1108.0741,0.158209,-460.125303,-460.116358,-460.115414,-460.159021,33.584,-1787.2736438361,-1798.546843021,-1809.215751039,-1658.665046777 -gdb_86314,OC1CC(O)C11COC1,2.49813,1.39204,1.30028,3.5522,70.83,-0.2434,0.0531,0.2965,1081.3962,0.158748,-460.114777,-460.106179,-460.105234,-460.148164,32.685,-1780.6684841021,-1792.15942891,-1802.827709419,-1651.852181564 -gdb_86315,CC(=O)C1C(O)CC1O,1.9824,1.65844,1.15885,1.8938,71.45,-0.2573,-0.0351,0.2222,1134.2243,0.157582,-460.170699,-460.161336,-460.160392,-460.205875,34.697,-1815.7600424001,-1826.770942823,-1837.439850841,-1688.0663534631 -gdb_86316,CC1CC(C)C1C(C)=O,1.82251,1.63036,1.09646,2.4048,86.13,-0.2359,-0.0143,0.2216,1261.3331,0.204005,-388.312529,-388.302268,-388.301324,-388.348174,38.027,-2177.426109568,-2191.4289729031,-2204.469864941,-2023.796846152 -gdb_86317,CC1CC(C)C1C(N)=O,1.83271,1.6761,1.11893,3.2777,82.8,-0.2389,0.0283,0.2672,1218.172,0.193528,-404.385619,-404.37534,-404.374395,-404.42106,37.812,-2074.6865710341,-2087.7889589541,-2100.236227478,-1927.3066697491 -gdb_86318,CC1CC(C)N1C(C)=O,1.93992,1.5858,0.99268,3.6661,84.16,-0.2318,0.0291,0.2609,1285.6605,0.192392,-404.38604,-404.375719,-404.374775,-404.421603,37.311,-2074.950752323,-2088.0267848651,-2100.474680898,-1927.6474071361 -gdb_86319,CC1CC(C)N1C(N)=O,1.94881,1.61408,0.99326,3.5587,80.3,-0.2335,0.0469,0.2805,1258.443,0.182233,-420.449469,-420.4396,-420.438656,-420.484305,36.654,-1966.1488493401,-1978.6193356971,-1990.474235725,-1824.7666790771 -gdb_86320,CC1CC([NH3+])C1C([O-])=O,1.95805,1.7396,1.09337,6.1701,74.9,-0.2429,0.0293,0.2722,1159.2695,0.171718,-440.314791,-440.305799,-440.304855,-440.34874,33.998,-1893.9081307331,-1906.0403897391,-1917.302293762,-1758.7069241201 -gdb_86321,CC1CC(O)C1C(C)=O,1.91303,1.66622,1.10617,3.308,78.62,-0.2465,-0.0257,0.2207,1196.8114,0.181068,-424.243683,-424.234059,-424.233115,-424.278163,36.091,-1997.891392105,-2010.516245676,-2022.371145704,-1856.646018804 -gdb_86322,CC1CC(O)C1C(N)=O,1.91955,1.71843,1.1357,4.302,75.14,-0.2455,0.0151,0.2606,1152.2153,0.170827,-440.317423,-440.307944,-440.306999,-440.351754,35.675,-1895.5597344211,-1907.3863965441,-1918.6476730581,-1760.5982362461 -gdb_86323,CC1CN(C)C1C(C)=O,2.0013,1.52114,1.04372,2.5929,83.07,-0.2173,-0.0112,0.2061,1258.5972,0.191557,-404.349048,-404.338699,-404.337754,-404.384967,37.3,-2051.737939395,-2064.7964016851,-2077.243670209,-1904.6579874121 -gdb_86324,CC1CN(C)C1C(N)=O,2.06115,1.53857,1.04033,3.7763,80.03,-0.2109,0.0306,0.2415,1233.6692,0.181131,-420.418999,-420.408738,-420.407794,-420.454606,37.043,-1947.02865011,-1959.2531529391,-1971.108052967,-1806.1302892861 -gdb_86325,CC1C[NH+](C)C1C([O-])=O,2.07918,1.5484,1.09486,4.9093,75.45,-0.2421,0.0141,0.2562,1186.3492,0.170543,-440.306259,-440.296966,-440.296021,-440.340479,34.112,-1888.5542239451,-1900.4976027421,-1911.758879256,-1753.5230722711 -gdb_86326,CC1[NH2+]C(C)C1C([O-])=O,1.83959,1.79177,1.16818,5.4058,75.55,-0.2544,0.017,0.2715,1145.8711,0.171423,-440.310662,-440.301688,-440.300743,-440.344063,34.063,-1891.3171460721,-1903.4607002401,-1914.7219767541,-1755.7720645271 -gdb_86327,CC1OC(C)C1C(C)=O,2.08195,1.46508,1.13015,3.1238,79.35,-0.2368,-0.0244,0.2124,1216.7413,0.179823,-424.23875,-424.228703,-424.227759,-424.274345,36.464,-1994.7958902081,-2007.155307472,-2019.0102075,-1854.250189442 -gdb_86328,CC1OC(C)C1C(N)=O,2.09378,1.50038,1.15056,4.3508,75.95,-0.2362,0.0173,0.2535,1174.4116,0.169478,-440.311473,-440.30144,-440.300495,-440.346978,36.193,-1891.8260558711,-1903.3050780081,-1914.566354522,-1757.601253262 -gdb_86329,CN1CC([NH3+])C1C([O-])=O,2.03821,1.70492,1.01556,5.9706,72.61,-0.2253,0.0214,0.2467,1178.9297,0.159947,-456.34851,-456.339602,-456.338657,-456.382345,33.128,-1766.46293536,-1777.7587248691,-1788.427005378,-1637.567566688 -gdb_86330,CN1CC(O)C1C(C)=O,2.11525,1.5201,1.04641,2.4963,76.55,-0.2229,-0.013,0.2099,1216.9817,0.168228,-440.274351,-440.26443,-440.263486,-440.309596,35.775,-1868.5316667731,-1880.080969918,-1891.342873941,-1734.143711824 -gdb_86331,CN1CC(O)C1C(N)=O,2.03901,1.69437,1.00903,2.4737,72.94,-0.2216,0.0272,0.2488,1183.2915,0.15916,-456.347159,-456.33795,-456.337006,-456.381249,34.478,-1765.615170701,-1776.722080001,-1787.390988019,-1636.879816824 -gdb_86332,NC(=O)C1C(O)CC1O,2.35846,1.59226,1.19628,1.8594,67.79,-0.2494,0.0149,0.2642,1068.8018,0.148257,-476.243181,-476.234589,-476.233645,-476.276514,33.19,-1712.638978394,-1723.2445080031,-1733.3204200161,-1590.166164337 -gdb_86333,[NH3+]C1CC(O)C1C([O-])=O,2.27329,1.63165,1.18411,4.923,67.59,-0.2564,0.0167,0.2731,1072.502,0.14869,-476.243243,-476.234831,-476.233887,-476.276548,32.159,-1712.6778839521,-1723.396365181,-1733.4722771941,-1590.1874996431 -gdb_86334,CC1CC(C)C1C1CC1,1.90896,1.52331,0.94817,0.0648,92.79,-0.2584,0.0826,0.3409,1361.2207,0.229007,-352.340425,-352.330596,-352.329652,-352.374938,38.022,-2331.264333481,-2347.3160137011,-2361.542897749,-2163.809791777 -gdb_86335,CC1CC(C)C1C1CO1,1.95141,1.5369,0.9587,1.7802,85.65,-0.2584,0.0769,0.3353,1311.9861,0.204933,-388.263141,-388.253467,-388.252523,-388.297711,36.38,-2146.4346950761,-2160.8059061941,-2173.846798232,-1992.1308594851 -gdb_86336,CC1CC(O)C1C1CC1,1.94258,1.54933,0.96154,1.6387,85.38,-0.2472,0.0762,0.3234,1304.0115,0.205455,-388.267019,-388.257393,-388.256449,-388.301424,36.868,-2148.8681749781,-2163.269506528,-2176.310398566,-1994.460800402 -gdb_86337,CC1CC(O)C1C1CO1,2.23762,1.57713,1.12037,2.1766,77.74,-0.251,0.0721,0.3232,1164.4728,0.182887,-424.193235,-424.184508,-424.183563,-424.226465,33.983,-1966.2348180731,-1979.422547217,-1991.276819736,-1824.205058522 -gdb_86338,CC1CC(O)C1N1CC1,1.98584,1.69292,1.02609,1.9322,82.34,-0.2357,0.0762,0.3119,1227.2917,0.193987,-404.305829,-404.296584,-404.29564,-404.339804,35.479,-2024.6176279241,-2038.36886015,-2050.816756183,-1876.3177984451 -gdb_86339,CC1OC(C)C1C1CC1,2.15633,1.39956,0.97172,1.6579,85.65,-0.2373,0.0862,0.3235,1315.5445,0.204874,-388.26945,-388.259693,-388.258748,-388.304687,36.493,-2150.3936493571,-2164.7127772281,-2177.753041757,-1996.508362269 -gdb_86340,CC1OC(C)C1C1CO1,2.1919,1.41863,0.97971,1.6815,78.57,-0.2436,0.08,0.3237,1267.0234,0.18105,-424.190938,-424.181468,-424.180524,-424.22591,34.714,-1964.7934299001,-1977.514919857,-1989.369819885,-1823.8567910271 -gdb_86341,CC1OC(C)C1N1CC1,2.20663,1.51246,1.03767,2.4675,82.85,-0.2372,0.0804,0.3176,1239.2671,0.192928,-404.305366,-404.295815,-404.294871,-404.340166,35.474,-2024.3270912571,-2037.886305729,-2050.334201762,-1876.544956703 -gdb_86342,CN1CC(O)C1C1CN1,2.45215,1.37041,1.01888,2.6741,79.45,-0.2247,0.0756,0.3002,1240.5951,0.183248,-420.342412,-420.333392,-420.332448,-420.376329,34.157,-1898.9696183271,-1911.972859825,-1923.827759853,-1757.010767293 -gdb_86343,CN1CC(O)C1C1CO1,2.1577,1.59636,1.07164,1.0314,75.31,-0.2235,0.0693,0.2928,1170.6347,0.169978,-440.227023,-440.217914,-440.21697,-440.261001,33.812,-1838.832920821,-1850.891761274,-1862.153665297,-1703.649911969 -gdb_86344,OC1CC(O)C1C1CC1,1.96571,1.57285,0.97205,1.6878,77.95,-0.2473,0.0621,0.3094,1249.558,0.181775,-424.191856,-424.18234,-424.181396,-424.226727,35.786,-1965.369483162,-1978.0621077051,-1989.917007733,-1824.36946588 -gdb_86345,OC1CC(O)C1C1CN1,2.05126,1.55278,0.98499,0.9437,74.39,-0.2457,0.058,0.3037,1217.8169,0.171181,-440.231852,-440.2228,-440.221856,-440.265719,34.45,-1841.8631617821,-1853.957770248,-1865.219674271,-1706.610499431 -gdb_86346,OC1CC(O)C1C1CO1,2.69344,1.22789,1.06461,2.2839,71.75,-0.2472,0.0572,0.3044,1199.1331,0.158657,-460.114162,-460.105447,-460.104503,-460.147892,33.082,-1780.2825660671,-1791.700092322,-1802.36900034,-1651.681499116 -gdb_86347,OC1CC(O)C1N1CC1,2.04277,1.71688,1.04764,1.6821,74.82,-0.2453,0.0684,0.3137,1167.1642,0.170986,-440.232078,-440.223275,-440.222331,-440.265716,33.903,-1842.0049788161,-1854.255837023,-1865.517741046,-1706.608616904 -gdb_86348,CC1CC(C)C1CC#C,2.55232,1.11753,0.93199,0.7336,90.9,-0.2539,0.0591,0.3129,1381.0315,0.204114,-351.118746,-351.108591,-351.107647,-351.153621,38.555,-2192.501385784,-2206.5713925821,-2219.61228462,-2038.64496411 -gdb_86349,CC1CC(C)C1CC#N,2.55249,1.12376,0.93482,4.0949,85.73,-0.2939,0.0396,0.3335,1351.21,0.193935,-367.228079,-367.218295,-367.21735,-367.262857,36.415,-2112.504655937,-2125.9182883211,-2138.365556845,-1964.9647398571 -gdb_86350,CC1CC(C)N1CC#N,2.39802,1.19302,0.88202,4.2987,84.3,-0.2371,0.0252,0.2623,1369.9253,0.181341,-383.272485,-383.262665,-383.261721,-383.307542,35.84,-1991.7656492471,-2004.2675110541,-2016.122411082,-1850.7781821451 -gdb_86351,CC1CC(O)C1CC#C,2.57617,1.21421,0.9139,1.4183,84.28,-0.2502,0.0517,0.3018,1326.8844,0.180755,-387.048815,-387.039039,-387.038095,-387.083236,37.142,-2012.285821056,-2024.8159207681,-2036.670820796,-1871.259448396 -gdb_86352,CC1CC(O)C1CC#N,2.76298,1.10807,0.96673,4.68,79.24,-0.269,0.0446,0.3135,1295.8226,0.170369,-403.155457,-403.145956,-403.145012,-403.190015,35.161,-1930.6004644901,-1942.4139489241,-1953.675852947,-1796.03743453 -gdb_86353,CC1CN(C)C1CC#N,2.4622,1.22138,0.8816,4.2202,83.94,-0.2246,0.0356,0.2602,1351.0257,0.181975,-383.269158,-383.259428,-383.258484,-383.30397,35.515,-1989.677926804,-2002.2362644211,-2014.091164449,-1848.536719997 -gdb_86354,CC1OC(C)C1CC#C,2.54513,1.17935,0.90544,1.1736,84.13,-0.2415,0.052,0.2935,1346.3293,0.179974,-387.048777,-387.03875,-387.037805,-387.084115,37.038,-2012.261975714,-2024.634570667,-2036.488843186,-1871.811028807 -gdb_86355,CC1OC(C)C1CC#N,2.54468,1.19337,0.9099,3.0808,79.15,-0.2556,0.0324,0.288,1314.1163,0.169784,-403.157218,-403.147591,-403.146646,-403.192203,34.907,-1931.7055078391,-1943.439926139,-1954.701202653,-1797.410424222 -gdb_86356,CN1CC(O)C1CC#C,2.50527,1.22007,0.88586,1.2298,81.76,-0.2221,0.0525,0.2747,1327.7596,0.168789,-403.085358,-403.075612,-403.074668,-403.120114,36.217,-1886.612711099,-1898.272455828,-1909.534359851,-1752.173927921 -gdb_86357,CN1CC(O)C1CC#N,2.5038,1.24145,0.89808,3.3761,76.66,-0.2355,0.0332,0.2687,1289.118,0.158588,-419.19431,-419.184923,-419.183979,-419.228997,34.1,-1806.376900323,-1817.37274053,-1828.041648548,-1678.272192991 -gdb_86358,OC1CC(O)C1CC#C,2.91209,1.09899,0.98754,2.5537,77.24,-0.246,0.0569,0.3029,1267.0546,0.157626,-422.973414,-422.964132,-422.963188,-423.007594,35.384,-1828.637782098,-1839.7001382591,-1850.369046277,-1700.575117869 -gdb_86359,OC1CC(O)C1CC#N,2.92605,1.11208,0.99762,4.0685,72.22,-0.2672,0.0415,0.3087,1230.3323,0.14744,-439.082989,-439.074081,-439.073137,-439.117098,33.238,-1748.7929094291,-1759.200773703,-1769.276685716,-1627.063066028 -gdb_86360,CC1CC(C)C1CC=O,2.29698,1.1687,0.86723,2.7828,86.45,-0.2465,-0.0182,0.2283,1414.243,0.203845,-388.298358,-388.288208,-388.287264,-388.333739,37.409,-2168.5336795291,-2182.6061963631,-2195.647088401,-2014.7387537371 -gdb_86361,CC1CC(C)C1NC=O,2.334,1.12827,0.96012,3.6358,84.09,-0.245,0.0311,0.2761,1361.2607,0.193827,-404.373417,-404.363464,-404.36252,-404.409107,36.524,-2067.0297062161,-2080.3366620701,-2092.784558103,-1919.8060546721 -gdb_86362,CC1CC(C)C1OC=O,2.08423,1.29589,0.89487,3.8742,80.74,-0.2769,0.0101,0.2871,1358.9597,0.180577,-424.248998,-424.239082,-424.238137,-424.284819,35.607,-2001.22660244,-2013.6682233831,-2025.522495902,-1860.8227187081 -gdb_86363,CC1CC(O)C1CC=O,2.18874,1.17141,0.83529,3.5099,79.21,-0.2429,-0.0175,0.2253,1405.5212,0.180525,-424.224026,-424.214111,-424.213167,-424.259304,36.22,-1985.5564476921,-1997.998696144,-2009.853596172,-1844.811826573 -gdb_86364,CC1CC(O)C1NC=O,2.51124,1.11901,0.98669,2.5831,77.21,-0.2444,0.027,0.2715,1299.4128,0.170392,-440.301177,-440.291559,-440.290615,-440.336553,35.125,-1885.3652232071,-1897.104661579,-1908.366565602,-1751.059471937 -gdb_86365,CC1CC(O)C1OC=N,2.24867,1.32722,0.94245,2.6077,77.73,-0.2512,0.0189,0.2701,1293.4828,0.169755,-440.271967,-440.26235,-440.261405,-440.307129,35.034,-1867.0356853171,-1878.7757511981,-1890.0370277121,-1732.595647121 -gdb_86366,CC1CC(O)C1OC=O,2.12233,1.3197,0.91009,3.4973,73.3,-0.2684,0.0007,0.2691,1299.9239,0.157469,-460.174816,-460.165376,-460.164432,-460.210219,34.078,-1818.3434969531,-1829.306079183,-1839.974987201,-1690.792252559 -gdb_86367,CC1OC(C)C1CC=O,2.49233,1.13654,0.89258,2.438,79.33,-0.2474,-0.0266,0.2208,1358.8099,0.179837,-424.2262,-424.216149,-424.215205,-424.262568,35.802,-1986.9206522581,-1999.277559486,-2011.132459514,-1846.8600159491 -gdb_86368,CC1OC(C)C1NC=O,2.31012,1.19348,0.93836,2.588,77.15,-0.2525,0.0219,0.2744,1321.0304,0.169648,-440.302162,-440.292325,-440.291381,-440.338452,35.039,-1885.9833195721,-1897.585333473,-1908.847237496,-1752.2511115281 -gdb_86369,CC1OC(C)C1OC=N,2.41769,1.18543,0.91678,3.2421,78.35,-0.253,0.0194,0.2724,1338.0502,0.168721,-440.271491,-440.261539,-440.260595,-440.309278,34.988,-1866.7369910331,-1878.2668413991,-1889.528745422,-1733.944163962 -gdb_86370,CC1OC(C)C1OC=O,2.41556,1.18384,0.91226,2.9409,73.65,-0.2593,-0.0003,0.259,1315.44,0.156646,-460.174756,-460.165101,-460.164157,-460.210427,33.941,-1818.3058464131,-1829.1335142081,-1839.802422226,-1690.9227744311 -gdb_86371,CN1CC(O)C1CC=O,2.39487,1.15528,0.85073,2.7491,77.45,-0.2315,-0.0247,0.2069,1366.2499,0.168731,-440.261414,-440.251606,-440.250662,-440.297482,34.976,-1860.41358284,-1872.033794502,-1883.295698525,-1726.542067798 -gdb_86372,OC1CC(O)C1CC=O,2.86656,1.04064,0.93768,4.7043,72.5,-0.2406,-0.0144,0.2261,1303.7962,0.15765,-460.151113,-460.141838,-460.140894,-460.185882,34.157,-1803.4696511261,-1814.535772341,-1825.204680359,-1675.520566026 -gdb_86373,OC1CC(O)C1NC=O,2.78818,1.13935,1.03872,1.6669,69.76,-0.2528,0.0195,0.2723,1212.4865,0.147821,-476.229942,-476.22118,-476.220236,-476.263908,32.781,-1704.3313867431,-1714.830239822,-1724.906151835,-1582.2557858831 -gdb_86374,OC1CC(O)C1OC=N,2.26549,1.36234,0.96041,2.1778,70.09,-0.258,0.01,0.268,1229.9397,0.146487,-476.196816,-476.18762,-476.186676,-476.231547,33.595,-1683.5445236091,-1693.771037782,-1703.846949795,-1561.948967134 -gdb_86375,OC1CC(O)C1OC=O,2.16809,1.33911,0.92524,2.3105,65.86,-0.266,-0.0089,0.257,1241.2638,0.134101,-496.098933,-496.089845,-496.088901,-496.134586,32.687,-1634.3929986571,-1643.7987310581,-1653.2816470661,-1520.1135696131 -gdb_86376,CC12CC1C(O)CC2O,2.49265,1.43415,1.09107,2.4882,78.17,-0.2475,0.0709,0.3184,1178.5013,0.182206,-424.224519,-424.215308,-424.214364,-424.257857,35.839,-1985.8658096291,-1998.7498244171,-2010.604724445,-1843.9038210501 -gdb_86377,CC12NC1C(O)CC2O,2.55068,1.45796,1.11423,2.3051,73.66,-0.2422,0.0659,0.3081,1144.4509,0.171679,-440.274019,-440.265217,-440.264272,-440.307178,34.418,-1868.3233337851,-1880.574819501,-1891.836096015,-1732.626395062 -gdb_86378,CC12OC1C(O)CC2O,2.61025,1.46308,1.10996,1.0755,69.99,-0.2551,0.0708,0.326,1129.7584,0.158474,-460.157619,-460.148759,-460.147815,-460.190933,34.001,-1807.5522246801,-1818.8787621301,-1829.547670148,-1678.690113985 -gdb_86379,CC1CC(C)C2(C)CC12,2.38831,1.4112,1.07029,0.2629,92.26,-0.2523,0.0833,0.3355,1286.106,0.229268,-352.377488,-352.367842,-352.366897,-352.411057,38.224,-2354.5216995481,-2370.6882139151,-2384.914470454,-2186.4747893481 -gdb_86380,CC1CC(C)C2(C)OC12,2.51,1.44579,1.08738,1.7716,85.07,-0.2494,0.0853,0.3347,1237.1134,0.205116,-388.309198,-388.299702,-388.298758,-388.342833,36.747,-2175.335877089,-2189.8187848091,-2202.859676847,-2020.4453205831 -gdb_86381,CC1CC(C)C2(O)CC12,2.42945,1.42574,1.07912,1.129,84.9,-0.2499,0.0743,0.3242,1235.8974,0.205705,-388.301024,-388.291691,-388.290746,-388.33426,37.075,-2170.206618523,-2184.7918102101,-2197.832074739,-2015.065685926 -gdb_86382,CC1CC(O)C2(C)CC12,2.46091,1.41867,1.08289,1.4091,85.3,-0.2519,0.0747,0.3266,1234.1636,0.205694,-388.301534,-388.292082,-388.291138,-388.335026,37.059,-2170.5266481131,-2185.0371662291,-2198.078058267,-2015.5463578201 -gdb_86383,CC1CC(O)C2(C)CN12,2.47209,1.48062,1.12131,2.0159,81.74,-0.2259,0.0682,0.2941,1189.7062,0.193966,-404.340336,-404.33105,-404.330106,-404.373668,36.226,-2046.271080987,-2059.996585344,-2072.444481377,-1897.567763221 -gdb_86384,CC1CC(O)C2(C)NC12,2.52405,1.4396,1.10313,2.2168,81.41,-0.2331,0.0724,0.3055,1202.3974,0.194926,-404.349059,-404.339924,-404.33898,-404.382362,35.839,-2051.7448419941,-2065.56510021,-2078.012996243,-1903.023326467 -gdb_86385,CC1CC(O)C2(C)OC12,2.57873,1.45196,1.10326,1.7748,77.62,-0.2484,0.0811,0.3295,1184.353,0.181838,-424.234183,-424.225008,-424.224064,-424.267657,35.343,-1991.930056605,-2004.836661717,-2016.691561745,-1850.05340925 -gdb_86386,CC1CC(O)C2(O)CC12,2.50527,1.43439,1.09344,1.6278,77.85,-0.2468,0.0704,0.3172,1182.9033,0.182282,-424.225434,-424.216374,-424.215429,-424.258498,35.782,-1986.4399803641,-1999.418749011,-2011.27302153,-1844.306054319 -gdb_86387,CC1CC(O)C2CC12C,2.41552,1.42847,1.07938,1.4798,85.02,-0.2511,0.0773,0.3285,1229.5881,0.205771,-388.300805,-388.29139,-388.290446,-388.334254,37.01,-2170.0691940521,-2184.602930001,-2197.643822039,-2015.061920872 -gdb_86388,CC1CC(O)C2CC12O,2.45787,1.44391,1.08888,1.7699,77.75,-0.2505,0.0719,0.3224,1179.3815,0.182159,-424.224395,-424.215271,-424.214327,-424.257543,35.883,-1985.7879985131,-1998.726606584,-2010.5815066121,-1843.706783224 -gdb_86389,CC1CC(O)C2NC12C,2.48007,1.45423,1.09603,2.4429,81.07,-0.2321,0.0698,0.3019,1197.6624,0.194883,-404.348099,-404.338956,-404.338012,-404.381422,35.88,-2051.1424333541,-2064.957671498,-2077.405567531,-1902.433468007 -gdb_86390,CC1CC(O)C2OC12C,2.53565,1.46024,1.09713,2.0619,77.29,-0.2475,0.0797,0.3271,1180.5694,0.181827,-424.233041,-424.223881,-424.222937,-424.266497,35.353,-1991.2134413271,-2004.129459074,-2015.9843591021,-1849.32549881 -gdb_86391,CC1OC(C)C2(C)CC12,2.41951,1.50764,1.12879,1.358,85.72,-0.2459,0.0882,0.3341,1211.5017,0.205136,-388.305995,-388.296583,-388.295639,-388.339388,36.718,-2173.325965762,-2187.861584238,-2200.902476276,-2018.283552078 -gdb_86392,CC1OC(C)C2(C)NC12,2.46002,1.53924,1.15181,2.7069,82.55,-0.233,0.0731,0.3061,1180.0247,0.193736,-404.347324,-404.338058,-404.337114,-404.380674,35.88,-2050.6561138791,-2064.394168416,-2076.842064449,-1901.964091275 -gdb_86393,CC1OC(C)C2(C)OC12,2.51173,1.55461,1.15977,2.0948,78.66,-0.249,0.0877,0.3368,1158.294,0.180816,-424.232959,-424.223703,-424.222758,-424.26644,35.252,-1991.1619855891,-2004.017762472,-2015.872034991,-1849.2897307971 -gdb_86394,CC1OC(C)C2(O)CC12,2.44536,1.52718,1.13839,1.1714,78.39,-0.2493,0.0711,0.3204,1161.7851,0.18146,-424.227777,-424.21864,-424.217696,-424.260905,35.629,-1987.9102339511,-2000.8406844051,-2012.695584433,-1845.8164684821 -gdb_86395,OC1CC(O)C2(O)CC12,2.53598,1.45142,1.10256,2.6954,70.81,-0.2495,0.0672,0.3167,1127.2541,0.158698,-460.148445,-460.139592,-460.138648,-460.181407,34.61,-1801.7954571141,-1813.126387127,-1823.795295145,-1672.712463251 -gdb_86396,CC1CC(C)C2(CC2)C1,2.47034,1.29273,0.96338,0.2575,92.61,-0.2572,0.084,0.3412,1360.1478,0.229703,-352.37001,-352.360547,-352.359603,-352.404403,37.518,-2349.829187246,-2366.1105357601,-2380.337419808,-2182.2993444621 -gdb_86397,CC1CC(C)C2(CC2)O1,2.44477,1.41976,1.03623,1.4862,86.04,-0.2185,0.0869,0.3054,1267.1112,0.205354,-388.296346,-388.287046,-388.286102,-388.330781,36.262,-2167.2711314211,-2181.8770309051,-2194.917922943,-2012.8825821151 -gdb_86398,CC1CC(C)C2(CO2)C1,2.61048,1.30117,0.97809,1.8167,85.29,-0.2547,0.0745,0.3293,1307.7633,0.205551,-388.298262,-388.288971,-388.288027,-388.332339,36.023,-2168.4734386651,-2183.0849857301,-2196.125877768,-2013.8602411371 -gdb_86399,CC1CC(O)C2(CC2)C1,2.59504,1.29624,0.97872,1.5153,85.73,-0.2483,0.0711,0.3193,1303.372,0.206156,-388.295207,-388.285903,-388.284958,-388.329528,36.382,-2166.5563986701,-2181.1597881181,-2194.200052647,-2012.096313338 -gdb_86400,CC1CC(O)C2(CC2)O1,2.55,1.45673,1.23256,2.5105,78.94,-0.2222,0.0677,0.29,1135.9309,0.181888,-424.219633,-424.21066,-424.209716,-424.253269,34.932,-1982.7998006551,-1995.8331625851,-2007.6880626131,-1841.024809758 -gdb_86401,CC1CC(O)C2(CN2)C1,2.63208,1.3004,0.98131,1.625,81.8,-0.2374,0.0674,0.3048,1279.849,0.195288,-404.34018,-404.331188,-404.330244,-404.373999,35.206,-2046.173189583,-2060.083181586,-2072.531077619,-1897.7754687001 -gdb_86402,CC1CC(O)C2(CO2)C1,2.74485,1.32111,1.01438,2.1889,78.01,-0.2549,0.0697,0.3246,1236.5837,0.182701,-424.225942,-424.217206,-424.216262,-424.259299,34.263,-1986.758754936,-1999.940836499,-2011.795736527,-1844.808689028 -gdb_86403,CC1CC(O)CC11CC1,2.49909,1.30285,0.96869,1.4767,85.16,-0.2568,0.0741,0.3309,1301.0093,0.206325,-388.293322,-388.284146,-388.283202,-388.327331,36.278,-2165.373544205,-2180.0572548051,-2193.098146843,-2010.7176760651 -gdb_86404,CC1CC(O)CC11CO1,2.54456,1.39608,1.17915,1.6619,77.53,-0.2544,0.0693,0.3236,1148.7191,0.182327,-424.221005,-424.212104,-424.21116,-424.254917,34.553,-1983.6607430031,-1996.739285581,-2008.594185609,-1842.05894459 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-gdb_86417,CC1OC(C)C2CC1O2,2.1272,1.96889,1.42068,1.247,77.62,-0.236,0.0813,0.3173,1034.4142,0.183153,-424.218097,-424.20983,-424.208886,-424.250525,32.843,-1981.8359468311,-1995.312330115,-2007.167230143,-1839.302925062 -gdb_86418,OC1CC(O)C2CC1C2,2.36956,1.55265,1.16829,1.6771,76.7,-0.2557,0.0608,0.3165,1119.259,0.184716,-424.218569,-424.210414,-424.20947,-424.250825,33.171,-1982.1321310791,-1995.678795371,-2007.533695399,-1839.491177762 -gdb_86419,OC1CC(O)C2CC1O2,2.17031,1.91753,1.45343,2.7007,69.3,-0.2496,0.0551,0.3048,978.0899,0.161408,-460.148364,-460.140779,-460.139835,-460.180072,30.994,-1801.7446288851,-1813.8712403101,-1824.5401483281,-1671.874738736 -gdb_86420,CC1CC(C)C2CCC12,2.28434,1.52917,1.08945,0.2271,91.52,-0.2746,0.0764,0.351,1252.861,0.231031,-352.372025,-352.363011,-352.362066,-352.40535,36.084,-2351.0936178811,-2367.6567179361,-2381.882974475,-2182.8935954851 -gdb_86421,CC1CC(C)C2OCC12,2.41379,1.55544,1.12827,1.7602,84.61,-0.2411,0.0774,0.3185,1191.6568,0.207238,-388.299238,-388.290508,-388.289564,-388.332203,34.335,-2169.0858874491,-2184.0494670631,-2197.090359101,-2013.7748999131 -gdb_86422,CC1CC(O)C2CCC12,2.35073,1.54764,1.11128,1.4156,84.25,-0.2541,0.0719,0.326,1191.2973,0.207416,-388.296687,-388.287896,-388.286952,-388.329793,34.918,-2167.4851119901,-2182.410413555,-2195.451305593,-2012.262603223 -gdb_86423,CC1CC(O)C2COC12,2.44706,1.57282,1.14237,0.5177,77.11,-0.2486,0.0638,0.3124,1135.8628,0.183635,-424.223158,-424.214642,-424.213698,-424.256015,33.177,-1985.0117698801,-1998.3319034231,-2010.1868034511,-1842.747949472 -gdb_86424,CC1CC(O)C2OCC12,2.49227,1.57047,1.1517,2.772,76.85,-0.2446,0.0654,0.31,1130.1192,0.184204,-424.224914,-424.216657,-424.215713,-424.25749,32.674,-1986.1136756841,-1999.596334058,-2011.4512340861,-1843.673525247 -gdb_86425,CC1OC(C)C2CCC12,2.23549,1.68425,1.15858,1.219,85.06,-0.2454,0.0781,0.3235,1176.0374,0.206739,-388.300775,-388.291861,-388.290917,-388.334719,34.626,-2170.050368782,-2184.89848674,-2197.939378778,-2015.353712557 -gdb_86426,CC1OC(C)C2OCC12,2.35679,1.71074,1.1986,2.0183,78.11,-0.244,0.078,0.3219,1116.8415,0.183098,-424.225682,-424.217182,-424.216238,-424.258544,32.795,-1986.5956025961,-1999.925776283,-2011.780676311,-1844.334919733 -gdb_86427,CN1CC(O)C2OCC12,2.27386,1.76073,1.17527,3.0086,74.07,-0.2105,0.0576,0.2681,1095.0655,0.171761,-440.248065,-440.239578,-440.238634,-440.281027,32.393,-1852.036965199,-1864.48611625,-1875.748020273,-1716.216407203 -gdb_86428,OC1CC(O)C2CCC12,2.3865,1.56233,1.12292,0.7258,76.72,-0.2502,0.067,0.3172,1135.6385,0.184003,-424.221162,-424.212658,-424.211714,-424.253994,33.679,-1983.759261916,-1997.086925567,-2008.941825595,-1841.479753783 -gdb_86429,OC1CC(O)C2OCC12,2.54987,1.59812,1.17568,2.3031,69.68,-0.2461,0.063,0.3091,1069.0218,0.160861,-460.148721,-460.140747,-460.139803,-460.181072,31.38,-1801.9686495981,-1813.851160022,-1824.52006804,-1672.502247736 -gdb_86430,CC1=CC(O)CC(O)C1,1.69398,1.61048,0.87295,2.6676,81.49,-0.2388,0.0152,0.254,1348.2905,0.182299,-424.24538,-424.235992,-424.235048,-424.279106,36.163,-1998.9562748781,-2011.729220573,-2023.5841206011,-1857.237759791 -gdb_86431,CC1CC(C)=CC(C)O1,1.81845,1.60617,0.91096,1.1472,89.76,-0.2323,0.0278,0.2601,1374.7093,0.204771,-388.321134,-388.311385,-388.310441,-388.355221,37.304,-2182.825824513,-2197.1499724561,-2210.190864494,-2028.218902075 -gdb_86432,CC1CC(C)C=C(C)C1,1.67085,1.58158,0.86474,0.2414,96.39,-0.2257,0.0331,0.2588,1458.7964,0.229115,-352.396742,-352.386797,-352.385853,-352.430922,38.636,-2366.6037578341,-2382.5826470101,-2396.809531058,-2198.9402556331 -gdb_86433,CC1CC(C)N=C(C)O1,1.87341,1.64312,0.9316,1.813,85.01,-0.2375,0.0326,0.2701,1333.6288,0.193614,-404.392875,-404.383224,-404.38228,-404.427062,36.327,-2079.239776338,-2092.73623991,-2105.184135943,-1931.072978767 -gdb_86434,CC1CC(O)C=C(C)C1,1.68065,1.59159,0.86732,1.9332,88.71,-0.2333,0.0197,0.253,1405.4673,0.20578,-388.321442,-388.311788,-388.310844,-388.355373,37.387,-2183.019097285,-2197.402858583,-2210.443750621,-2028.314283443 -gdb_86435,CC1CC(O)CC(C)=C1,1.68453,1.60032,0.8704,1.4202,89.08,-0.2307,0.0286,0.2593,1401.1066,0.205675,-388.321183,-388.311504,-388.31056,-388.355166,37.415,-2182.8565724541,-2197.2246460271,-2210.265538065,-2028.18438908 -gdb_86436,CC1CC(C)C=CC=C1,2.1626,1.45214,0.91707,0.5737,95.7,-0.2103,-0.0219,0.1884,1350.6634,0.206972,-351.178274,-351.169058,-351.168113,-351.213015,35.836,-2229.855741536,-2244.5149792851,-2257.555243814,-2075.915233656 -gdb_86437,CC1CC(O)C=CC=C1,2.18855,1.47092,0.93928,1.0552,87.88,-0.216,-0.0249,0.1911,1284.0524,0.183389,-387.101881,-387.092955,-387.092011,-387.135493,34.696,-2045.58521365,-2058.6486960121,-2070.50359604,-1904.051186209 -gdb_86438,CC1OC(C)C=CC=C1,2.15913,1.63278,1.00503,0.8805,88.74,-0.2157,-0.0269,0.1888,1241.8621,0.182385,-387.10167,-387.092729,-387.091785,-387.135245,34.589,-2045.4528092511,-2058.506878978,-2070.361779006,-1903.895563977 -gdb_86439,OC1CC(O)C=CC=C1,2.2069,1.49096,0.93464,2.5516,80.38,-0.2226,-0.0341,0.1885,1235.773,0.159555,-423.02343,-423.014608,-423.013663,-423.057574,33.656,-1860.0232722421,-1871.3742825431,-1882.042563052,-1731.938017689 -gdb_86440,CC1CC(=N)OC(C)O1,1.92594,1.72229,0.95709,2.3528,77.79,-0.2596,0.0194,0.279,1255.3928,0.170684,-440.318552,-440.309551,-440.308607,-440.352185,33.997,-1896.2681920821,-1908.394803507,-1919.65670753,-1760.8686926251 -gdb_86441,CC1CC(=O)CC(C)O1,1.77782,1.70935,0.92959,2.0484,80.09,-0.2389,-0.0138,0.2251,1297.621,0.181733,-424.2705,-424.261309,-424.260364,-424.304276,34.955,-2014.7193009581,-2027.615865926,-2039.470138445,-1873.032161321 -gdb_86442,CC1CC(=O)OC(C)O1,1.9306,1.71301,0.95512,3.7665,72.75,-0.2626,0.0099,0.2725,1238.8784,0.158299,-460.219605,-460.210679,-460.209735,-460.253361,33.178,-1846.4489975541,-1857.7341194101,-1868.4030274281,-1717.864245837 -gdb_86443,CC1CC(C)CC(=O)C1,1.74966,1.57385,0.88712,3.0013,86.42,-0.2326,-0.0078,0.2248,1378.8632,0.206086,-388.345515,-388.336118,-388.335174,-388.379414,36.271,-2198.125121442,-2212.6701525531,-2225.711044591,-2043.4002273121 -gdb_86444,CC1CC(C)NC(=O)C1,1.80488,1.5977,0.89498,3.9353,83.57,-0.2331,0.0345,0.2676,1349.5065,0.195451,-404.415617,-404.406348,-404.405403,-404.449504,35.568,-2093.510586016,-2107.246758026,-2119.69402655,-1945.1555357451 -gdb_86445,CC1CC(C)NC(=O)N1,1.86485,1.64619,0.91939,4.2695,80.34,-0.2334,0.0583,0.2918,1305.7514,0.184254,-420.477489,-420.468235,-420.46729,-420.511399,35.269,-1983.73165152,-1996.5880559121,-2008.442328431,-1841.768407923 -gdb_86446,CC1CC(C)OC(=N)C1,1.88987,1.58846,0.91145,3.2656,84.71,-0.252,0.0264,0.2784,1335.9277,0.194709,-404.388252,-404.378969,-404.378025,-404.422125,35.514,-2076.3388022311,-2090.0661891151,-2102.514085148,-1927.9749668341 -gdb_86447,CC1CC(C)OC(=N)O1,1.98866,1.6619,0.95153,4.8694,78.23,-0.2399,0.0483,0.2882,1264.0892,0.17065,-440.318524,-440.309428,-440.308484,-440.352643,34.004,-1896.2506218301,-1908.3176199001,-1919.5795239231,-1761.1560917471 -gdb_86448,CC1CC(C)OC(=O)C1,1.88513,1.58666,0.90832,4.4791,79.58,-0.2547,0.0169,0.2716,1320.2346,0.18242,-424.289462,-424.280273,-424.279328,-424.323437,34.673,-2026.6181266161,-2039.5159466021,-2051.3702191211,-1885.0558612701 -gdb_86449,CC1CC(C)OC(=O)N1,1.94292,1.64929,0.94546,5.2686,76.62,-0.2479,0.0554,0.3033,1268.3601,0.171594,-440.353798,-440.34474,-440.343796,-440.387703,34.048,-1918.3853742961,-1930.476217708,-1941.738121731,-1783.156557287 -gdb_86450,CC1CC(C)OC(=O)O1,2.00168,1.65962,0.95913,5.7884,73.04,-0.2739,0.044,0.3179,1240.7253,0.158677,-460.227421,-460.218503,-460.217559,-460.261437,32.913,-1851.3536078981,-1862.643749826,-1873.3126578441,-1722.932008521 -gdb_86451,CC1CC(O)CC(=N)O1,1.90349,1.61092,0.91769,2.1211,77.44,-0.2568,0.0206,0.2774,1278.2016,0.17133,-440.312152,-440.303181,-440.302237,-440.345737,34.229,-1892.2521344821,-1904.397571177,-1915.6594752,-1756.822514593 -gdb_86452,CC1CC(O)CC(=O)C1,1.75908,1.59835,0.8931,1.6643,79.24,-0.2377,-0.0142,0.2235,1321.5294,0.182567,-424.269798,-424.260661,-424.259717,-424.303515,35.055,-2014.2787896401,-2027.2092400941,-2039.0641401221,-1872.554626972 -gdb_86453,CC1CC(O)CC(=O)N1,1.81615,1.62045,0.90074,2.8498,76.34,-0.2372,0.0294,0.2666,1292.2131,0.171909,-440.33957,-440.330553,-440.329608,-440.373248,34.382,-1909.4571762441,-1921.5737475251,-1932.8350240391,-1774.085914692 -gdb_86454,CC1CC(O)CC(=O)O1,1.89779,1.60818,0.91379,3.4064,72.44,-0.2578,0.0112,0.269,1263.2073,0.158903,-460.213097,-460.204175,-460.203231,-460.246842,33.455,-1842.3651689821,-1853.6528008741,-1864.3217088921,-1713.7735146661 -gdb_86455,CC1CN(C)CC(=N)O1,1.92621,1.67691,0.941,3.2973,81.98,-0.2251,0.0257,0.2508,1285.2266,0.183151,-420.418618,-420.40954,-420.408596,-420.452257,34.415,-1946.789569181,-1959.7564151571,-1971.611315185,-1804.656270645 -gdb_86456,CC1CN(C)CC(=O)C1,1.78989,1.64796,0.9088,3.111,83.68,-0.2177,-0.0121,0.2056,1333.0462,0.194188,-404.37512,-404.365835,-404.364891,-404.408961,35.312,-2068.098354043,-2081.8244859091,-2094.272381942,-1919.714438358 -gdb_86457,CC1CN(C)CC(=O)N1,1.84707,1.68399,0.92617,3.9491,80.9,-0.2216,0.0338,0.2553,1296.6041,0.183757,-420.446252,-420.43716,-420.436216,-420.479887,34.559,-1964.1301528871,-1977.0882137371,-1988.943113765,-1821.9943443151 -gdb_86458,CC1CN(C)CC(=O)O1,1.92985,1.67196,0.94047,4.4757,76.89,-0.2313,0.0155,0.2468,1267.484,0.170768,-440.320258,-440.311256,-440.310312,-440.353972,33.608,-1897.3387224361,-1909.4647063521,-1920.726610375,-1761.9900512081 -gdb_86459,CN1CC(O)CC(=O)C1,1.80227,1.67168,0.91498,1.799,76.42,-0.2221,-0.0178,0.2043,1276.4849,0.170637,-440.298551,-440.289497,-440.288553,-440.332224,34.168,-1883.717384573,-1895.810738021,-1907.072642044,-1748.342985476 -gdb_86460,OC1CC(O)CC(=O)C1,1.76764,1.6236,0.89873,0.5267,72.04,-0.2416,-0.0208,0.2208,1265.164,0.159015,-460.193055,-460.184177,-460.183233,-460.22655,33.874,-1829.7886336041,-1841.103875892,-1851.77278391,-1701.040102038 -gdb_86461,CC1CC(C)CC(C)C1,1.57005,1.56971,0.84037,0.1698,96.55,-0.2864,0.0834,0.3698,1514.2491,0.253021,-353.601497,-353.59138,-353.590436,-353.635643,39.968,-2494.746743215,-2512.3948063311,-2527.807682389,-2313.6909439361 -gdb_86462,CC1CC(C)CC(O)C1,1.59321,1.57701,0.84532,1.4601,89.21,-0.2571,0.0781,0.3352,1456.5976,0.229582,-389.526178,-389.516329,-389.515385,-389.560102,38.755,-2311.1501599951,-2327.1886625261,-2341.415546574,-2143.069991818 -gdb_86463,CC1CC(C)OC(C)C1,1.76432,1.5415,0.88065,1.0939,90.12,-0.2413,0.0872,0.3284,1432.1432,0.22879,-389.527176,-389.517252,-389.516308,-389.56122,38.628,-2311.776413977,-2327.7678533331,-2341.994737381,-2143.77154688 -gdb_86464,CC1CC(C)OC(C)O1,1.85226,1.61954,0.92493,1.5293,83.16,-0.2535,0.0925,0.3461,1350.6053,0.204922,-425.458198,-425.448582,-425.447638,-425.491998,37.026,-2132.1588653261,-2146.5658444571,-2159.606736495,-1977.1158241331 -gdb_86465,CC1CC(O)CC(C)O1,1.77878,1.55877,0.88587,1.6427,82.84,-0.2464,0.0793,0.3256,1374.4281,0.205317,-425.451335,-425.441669,-425.440725,-425.485178,37.421,-2127.852271059,-2142.22787474,-2155.268766778,-1972.836212753 -gdb_86466,CC1CC(O)CC(O)C1,1.60836,1.59152,0.85005,1.8879,81.92,-0.2526,0.0721,0.3247,1399.4495,0.206011,-425.450054,-425.440419,-425.439475,-425.483837,37.615,-2127.0484320301,-2141.4434884901,-2154.4843805281,-1971.994723184 -gdb_86467,OC1CC(O)CC(O)C1,1.6164,1.6161,0.85545,1.9842,74.65,-0.2633,0.0708,0.3341,1341.922,0.182626,-461.373852,-461.364519,-461.363575,-461.407374,36.324,-1942.8977583631,-1955.704589544,-1967.5594895721,-1800.795207768 -gdb_86468,CC1CC(C1)(C#C)C#C,2.27242,1.30217,0.95806,1.0336,88.35,-0.2526,0.0333,0.2859,1294.3889,0.156247,-348.677644,-348.668082,-348.667138,-348.711692,36.556,-1916.391150694,-1927.2790593531,-1937.947967371,-1788.7577026211 -gdb_86469,CC1CC(C1)(C#C)C#N,2.29078,1.30373,0.96257,4.2993,82.92,-0.2774,0.0132,0.2906,1268.3729,0.145983,-364.784992,-364.775767,-364.774822,-364.818992,34.424,-1835.148815482,-1845.3590144211,-1855.434298925,-1713.8626209441 -gdb_86470,CC1CC(C1)(C#N)C#N,2.3111,1.30735,0.9685,5.0718,77.71,-0.3237,-0.0088,0.3149,1242.3072,0.135744,-380.889028,-380.88018,-380.879236,-380.922772,32.341,-1751.8281704621,-1761.3857600411,-1770.868676049,-1636.7587075871 -gdb_86471,CC1CC(N1)(C#C)C#N,2.50631,1.39244,1.04405,3.0971,79.41,-0.2547,-0.0049,0.2498,1174.5524,0.134526,-380.823283,-380.814215,-380.813271,-380.856937,33.778,-1710.572591257,-1719.9921288561,-1729.475044864,-1595.4466525721 -gdb_86472,CC1CC(N1)(C#N)C#N,2.47585,1.40446,1.04568,4.9361,73.96,-0.2748,-0.0272,0.2477,1151.6248,0.124128,-396.926351,-396.917609,-396.916665,-396.959877,31.809,-1626.644517525,-1635.3794428051,-1644.269362808,-1517.815631655 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-gdb_86529,CC1CN(C1)C(=N)C=O,4.01826,0.88894,0.78644,4.1668,80.55,-0.2288,-0.0676,0.1612,1472.3833,0.158557,-419.203733,-419.194407,-419.193463,-419.238678,33.219,-1812.28991763,-1823.3240358861,-1833.992943904,-1684.34710762 -gdb_86530,CC1CN(C1)C(=O)C=O,3.04736,1.09476,0.85468,3.2157,75.71,-0.2429,-0.07,0.1729,1348.3105,0.146195,-439.107325,-439.097979,-439.097035,-439.14254,32.497,-1764.063968453,-1774.1969837851,-1784.272895798,-1643.028150006 -gdb_86531,CN1CC(C1)C(=O)C=O,3.48709,0.96336,0.84374,0.8535,74.93,-0.2231,-0.0978,0.1253,1385.782,0.145463,-439.072349,-439.063051,-439.062106,-439.107946,32.422,-1742.116213669,-1752.279349433,-1762.354633937,-1621.3201036601 -gdb_86532,OC1CC(C1)C(=O)C=O,3.77917,0.92949,0.84171,1.3388,69.92,-0.251,-0.0962,0.1548,1355.7111,0.13371,-458.963715,-458.954593,-458.953649,-458.998847,32.279,-1686.2183394581,-1695.6033640621,-1705.08628007,-1571.868001897 -gdb_86533,OC1CN(C1)C(=N)C=O,4.23918,0.87538,0.77326,2.5404,73.02,-0.2385,-0.0733,0.1652,1425.4811,0.134953,-455.126491,-455.117506,-455.116562,-455.161056,31.979,-1627.486634603,-1636.9570004311,-1646.439916439,-1512.420309273 -gdb_86534,C1C(CN1C(=O)C=O)O,3.12617,1.09203,0.84897,3.4597,68.62,-0.2449,-0.0716,0.1734,1296.5481,0.122481,-475.029347,-475.020261,-475.019317,-475.064334,31.351,-1578.798838802,-1587.317273477,-1596.20719348,-1470.734886403 -gdb_86535,CC(C)(C)C1CC(O)C1,3.02492,0.932,0.89085,1.3469,88.85,-0.2526,0.076,0.3287,1485.6928,0.226825,-389.489617,-389.478968,-389.478024,-389.524853,41.025,-2288.2078034461,-2303.7442987771,-2317.971182825,-2120.9509270771 -gdb_86536,CC(C)(O)C1CC(O)C1,2.61172,1.19154,1.18329,2.3645,81.3,-0.2464,0.0635,0.3098,1234.482,0.204101,-425.421641,-425.411798,-425.410854,-425.455459,38.981,-2109.2190188131,-2123.483553401,-2136.524445439,-1954.187272782 -gdb_86537,CC1CC(C1)C(C)(C)C,3.03641,0.9621,0.91232,0.0322,95.7,-0.2774,0.0736,0.351,1512.8143,0.25048,-353.562674,-353.551878,-353.550933,-353.597669,42.111,-2470.3849613081,-2487.6069458131,-2503.019194362,-2289.8619171701 -gdb_86538,CC1CC(C1)C(C)(C)O,3.06995,0.96768,0.91646,1.3128,88.84,-0.2583,0.065,0.3233,1469.9103,0.226661,-389.495263,-389.484584,-389.48364,-389.530327,41.059,-2291.7507192601,-2307.2683893211,-2321.495273369,-2124.3859113431 -gdb_86539,CC1CC(O1)C(C)(C)C,3.11601,1.00933,0.95266,1.4425,88.81,-0.2391,0.0774,0.3165,1436.6879,0.226432,-389.495332,-389.484621,-389.483677,-389.53063,40.615,-2291.7940173811,-2307.2916071541,-2321.518491202,-2124.57604657 -gdb_86540,CC1CC(O1)C(C)(C)O,3.21648,1.00875,0.95532,1.0117,81.76,-0.2376,0.0697,0.3073,1390.7623,0.202861,-425.423343,-425.412859,-425.411915,-425.458644,39.43,-2110.2870391311,-2124.1493404501,-2137.1902324881,-1956.185888947 -gdb_86541,CC1(CC1)C1CC(O)C1,3.66053,0.89439,0.87286,1.3029,86.15,-0.2515,0.0754,0.3269,1460.9211,0.205037,-388.268188,-388.258594,-388.25765,-388.302785,37.136,-2149.6017329991,-2164.0231448371,-2177.064036875,-1995.314840151 -gdb_86542,CC1(CO1)C1CC(O)C1,2.68633,1.34455,1.20265,3.467,77.76,-0.2415,0.0754,0.3169,1151.3013,0.181843,-424.198218,-424.189379,-424.188434,-424.231468,34.675,-1969.3616954201,-1982.479143556,-1994.333416075,-1827.344486049 -gdb_86543,CC1CC(C1)C1(C)CC1,3.67413,0.92383,0.90743,0.1261,93.01,-0.2552,0.083,0.3382,1478.9645,0.228758,-352.341508,-352.331768,-352.330823,-352.375905,38.171,-2331.943925728,-2348.0514542491,-2362.277710788,-2164.41659298 -gdb_86544,CC1CC(C1)C1(C)CO1,3.49753,1.00757,0.89975,1.6318,85.52,-0.2594,0.086,0.3454,1414.9771,0.204652,-388.271028,-388.261447,-388.260503,-388.305385,36.574,-2151.3838585591,-2165.8134280141,-2178.854320052,-1996.9463635511 -gdb_86545,CC1CC(C1)C1(O)CC1,3.6332,0.9344,0.91016,1.2722,86.21,-0.2336,0.0664,0.3,1440.3773,0.204208,-388.266771,-388.256829,-388.255884,-388.30201,37.516,-2148.7125527461,-2162.9155914521,-2175.955855981,-1994.8285206761 -gdb_86546,CC1CC(O1)C1(C)CC1,3.7319,0.96003,0.93946,1.4719,86.22,-0.2397,0.0842,0.3239,1414.3573,0.204696,-388.273058,-388.263405,-388.26246,-388.307803,36.671,-2152.657701829,-2167.042090636,-2180.082355165,-1998.463680313 -gdb_86547,CC1CC(O1)C1(C)CN1,3.55626,1.07147,0.94554,2.1167,82.12,-0.2369,0.0771,0.314,1348.145,0.193681,-404.317738,-404.308291,-404.307347,-404.352092,35.641,-2032.0906326051,-2045.715108013,-2058.163004046,-1884.0286290371 -gdb_86548,CC1CC(O1)C1(C)CO1,3.5934,1.09227,0.98427,1.6429,78.55,-0.2418,0.0848,0.3266,1306.7568,0.180785,-424.200285,-424.190947,-424.190003,-424.234559,34.94,-1970.6587565231,-1983.463077668,-1995.317977696,-1829.284116368 -gdb_86549,CC1CC(O1)C1(O)CC1,3.58964,1.05906,0.94631,1.1024,78.59,-0.2412,0.0731,0.3143,1328.5049,0.180988,-424.197883,-424.188548,-424.187604,-424.232161,35.49,-1969.1514799051,-1981.9576835771,-1993.8125836051,-1827.779349786 -gdb_86550,OC1CC(C1)C1(O)CC1,3.95252,0.9447,0.93438,2.6442,78.71,-0.2374,0.0617,0.2991,1354.9242,0.180699,-424.191823,-424.18221,-424.181266,-424.226477,36.361,-1965.3487753651,-1977.9805315351,-1989.835431563,-1824.21258863 -gdb_86551,CC1CC(C1)C1CCC1,4.57615,0.80472,0.74173,0.1143,93.68,-0.2697,0.0814,0.3512,1660.7561,0.229891,-352.34266,-352.333234,-352.33229,-352.377343,36.285,-2332.6668160961,-2348.9713824431,-2363.198266491,-2165.3189509221 -gdb_86552,CC1CC(C1)C1CCO1,4.29254,0.89558,0.87142,1.5101,85.82,-0.2412,0.084,0.3251,1468.4079,0.206277,-388.26699,-388.257828,-388.256884,-388.301511,34.437,-2148.8499772171,-2163.5424729431,-2176.583364981,-1994.5153936851 -gdb_86553,CC1CC(C1)C1COC1,4.85835,0.80639,0.74264,2.0514,85.78,-0.2411,0.0745,0.3156,1600.0297,0.206071,-388.260773,-388.251421,-388.250477,-388.296268,34.457,-2144.948753764,-2159.5220227801,-2172.562914818,-1991.2253639981 -gdb_86554,CC1CC(O1)C1CCC1,4.97889,0.82577,0.75255,1.5073,86.74,-0.2372,0.0872,0.3243,1600.9156,0.205989,-388.271671,-388.262405,-388.261461,-388.306705,34.696,-2151.7873468461,-2166.4145816361,-2179.455473674,-1997.7746754311 -gdb_86555,CC1CC(O1)C1CCO1,3.74045,1.05459,1.03303,0.8712,78.48,-0.2338,0.0839,0.3176,1288.9161,0.182587,-424.197213,-424.188363,-424.187419,-424.231469,32.707,-1968.731048875,-1981.841594412,-1993.69649444,-1827.345113558 -gdb_86556,CC1CC(O1)C1COC1,4.97388,0.84477,0.77534,2.6483,78.85,-0.2414,0.0808,0.3222,1517.3552,0.182345,-424.189348,-424.180276,-424.179332,-424.224578,32.797,-1963.7956905901,-1976.766929129,-1988.621829157,-1823.020949039 -gdb_86557,CC1CN(C1)C1COC1,4.31865,0.86899,0.81826,2.559,83.25,-0.218,0.0734,0.2914,1494.1632,0.194336,-404.298139,-404.288984,-404.28804,-404.333142,33.454,-2019.792083714,-2033.5997917501,-2046.047687783,-1872.137333487 -gdb_86558,OC1CC(C1)C1CCC1,4.59307,0.80433,0.74439,1.4602,85.96,-0.2546,0.0778,0.3324,1592.0491,0.20653,-388.267524,-388.258432,-388.257488,-388.301827,35.041,-2149.185067023,-2163.9214883791,-2176.962380417,-1994.7136865291 -gdb_86559,OC1CC(C1)C1CCO1,3.67246,0.99598,0.95718,2.9618,78.12,-0.2461,0.0718,0.318,1325.8463,0.182868,-424.192017,-424.183231,-424.182287,-424.225998,33.201,-1965.4705121111,-1978.621218224,-1990.476118252,-1823.9120118191 -gdb_86560,OC1CC(C1)C1COC1,4.90774,0.8039,0.74277,1.2418,78.14,-0.2448,0.0693,0.3141,1534.2722,0.18258,-424.185421,-424.176364,-424.17542,-424.220611,33.281,-1961.3314627471,-1974.3121139211,-1986.167013949,-1820.531620836 -gdb_86561,OC1CN(C1)C1COC1,4.38175,0.86994,0.82117,1.5883,75.93,-0.2293,0.0673,0.2966,1432.5525,0.170926,-440.221695,-440.212908,-440.211964,-440.256436,32.098,-1835.4895528691,-1847.7504512201,-1859.012355243,-1700.7853333841 -gdb_86562,CC(=O)C1CC(O)C1O,2.42958,1.40918,1.31406,3.009,71.43,-0.2565,-0.0297,0.2268,1092.3103,0.158261,-460.1747,-460.165751,-460.164807,-460.208437,33.867,-1818.2707059091,-1829.541395058,-1840.210303076,-1689.6740315211 -gdb_86563,CC1C(C[NH+]1C)C([O-])=O,2.31888,1.37313,1.07101,11.7327,76.15,-0.1751,0.0067,0.1817,1204.98,0.171469,-440.258389,-440.249205,-440.248261,-440.292999,33.959,-1858.5153681151,-1870.5271453931,-1881.789049416,-1723.7289449511 -gdb_86564,CC1C([NH3+])CC1C([O-])=O,2.31661,1.36438,1.2917,6.6048,74.81,-0.2357,0.0296,0.2654,1122.4899,0.17219,-440.314951,-440.306168,-440.305223,-440.348148,33.758,-1894.0085321731,-1906.2719405601,-1917.5332170741,-1758.3354387921 -gdb_86565,CC1C(O)CC1C(C)=O,2.36226,1.33189,1.24308,3.8855,78.77,-0.2436,-0.0291,0.2145,1173.0006,0.181064,-424.24338,-424.233759,-424.232814,-424.277915,35.965,-1997.7012568781,-2010.3279929761,-2022.182265495,-1856.490396572 -gdb_86566,CC1C(O)CC1C(N)=O,2.36904,1.36538,1.27984,5.0973,75.35,-0.2365,0.0142,0.2507,1126.2748,0.171023,-440.317334,-440.307955,-440.307011,-440.351384,35.426,-1895.5038861201,-1907.393299143,-1918.655203166,-1760.366057916 -gdb_86567,CC1C(O)CN1C(C)=O,2.94478,1.16735,0.90654,4.6579,77.39,-0.233,0.0309,0.2639,1313.5684,0.168654,-440.305421,-440.295145,-440.2942,-440.341471,36.133,-1888.0283714031,-1899.354908853,-1910.616185367,-1754.145561199 -gdb_86568,CC1C(O)CN1C(N)=O,3.01791,1.17796,0.9155,4.3517,73.37,-0.2333,0.0488,0.2821,1275.8406,0.158755,-456.368253,-456.358572,-456.357628,-456.403063,35.342,-1778.851845547,-1789.6625705991,-1800.331478617,-1650.56829815 -gdb_86569,CC1CC(C1C)C(C)=O,2.72708,1.05232,0.90971,2.5144,86.54,-0.2375,-0.0085,0.2291,1427.9619,0.203393,-388.314365,-388.303821,-388.302877,-388.35085,38.269,-2178.5782160921,-2192.4034943801,-2205.444386418,-2025.4760602361 -gdb_86570,CC1CC(C1C)C(N)=O,2.78243,1.05553,0.93491,3.2738,83.01,-0.241,0.0298,0.2709,1380.0325,0.193309,-404.386469,-404.376077,-404.375133,-404.422589,37.867,-2075.2199536841,-2088.2514330871,-2100.69932912,-1928.2661310101 -gdb_86571,CC1CC(C1[NH3+])C([O-])=O,2.79215,1.18701,0.90544,5.7847,75.38,-0.2488,0.0238,0.2726,1303.0423,0.171639,-440.313038,-440.303832,-440.302888,-440.347043,34.697,-1892.8081074561,-1904.8060795361,-1916.067983559,-1757.642041347 -gdb_86572,CC1CC(C1O)C(C)=O,2.78255,1.1386,0.90493,2.605,79.71,-0.2358,-0.0065,0.2293,1351.3273,0.17999,-424.241421,-424.231224,-424.23028,-424.276989,36.989,-1996.4719667471,-2008.7372576611,-2020.592157689,-1855.9093232381 -gdb_86573,CC1CC(C1O)C(N)=O,2.87494,1.15684,0.89015,3.6593,75.54,-0.2451,0.0291,0.2742,1323.5826,0.169787,-440.312929,-440.30289,-440.301946,-440.348426,36.578,-1892.7397089751,-1904.214966058,-1915.476870081,-1758.5098862941 -gdb_86574,CC1CC([NH+]1C)C([O-])=O,2.99905,1.13118,0.97145,5.3035,75.55,-0.2389,0.0166,0.2555,1282.915,0.170398,-440.306196,-440.296891,-440.295947,-440.34044,34.279,-1888.5146908781,-1900.4505395671,-1911.71244359,-1753.4985994201 -gdb_86575,CC1CN(C1C)C(C)=O,2.82042,1.17608,0.90461,3.7585,84.18,-0.2308,0.0327,0.2634,1365.4116,0.192573,-404.381923,-404.371528,-404.370584,-404.417897,37.171,-2072.36729777,-2085.3968946461,-2097.844790679,-1925.321858782 -gdb_86576,CC1CN(C1C)C(N)=O,2.95602,1.17483,0.92341,3.8185,80.22,-0.2282,0.0608,0.289,1320.7183,0.182279,-420.443547,-420.433523,-420.432579,-420.478945,36.635,-1962.4327410421,-1974.805963504,-1986.660863532,-1821.4032308371 -gdb_86577,CC1[NH2+]C(C1C)C([O-])=O,2.81944,1.16399,0.91647,5.3327,75.14,-0.2457,0.0189,0.2646,1310.7749,0.171002,-440.313025,-440.303759,-440.302815,-440.347418,34.295,-1892.7999498391,-1904.7602713791,-1916.0221754021,-1757.8773572221 -gdb_86578,CC1[NH2+]C(C1N)C([O-])=O,2.88003,1.15902,0.92389,4.6909,72.08,-0.2405,0.0163,0.2568,1283.5268,0.160304,-456.358448,-456.349335,-456.34839,-456.39258,33.878,-1772.6991198021,-1783.8662699661,-1794.534550475,-1643.9901213031 -gdb_86579,CC1NC(C1O)C(C)=O,2.86924,1.1504,0.91599,1.209,76.32,-0.2314,-0.0198,0.2117,1325.3005,0.168767,-440.284565,-440.274464,-440.273519,-440.320457,36.137,-1874.941043699,-1886.3773952241,-1897.638671738,-1740.959087073 -gdb_86580,CC1[NH2+]C(C1O)C([O-])=O,2.98313,1.16392,0.92061,4.0877,68.37,-0.25,0.0146,0.2646,1261.9885,0.147379,-476.238265,-476.229222,-476.228278,-476.272571,33.08,-1709.5541441501,-1719.8766672,-1729.9525792131,-1587.6918963501 -gdb_86581,CC1OC(C1C)C(C)=O,2.75091,1.17336,0.89879,2.4512,79.06,-0.2332,-0.0139,0.2193,1355.6819,0.179267,-424.239711,-424.229355,-424.228411,-424.276688,36.753,-1995.3989263571,-2007.5644433401,-2019.419343368,-1855.720443029 -gdb_86582,CC1OC(C1C)C(N)=O,2.84477,1.18762,0.90784,2.9135,75.33,-0.2325,0.0332,0.2657,1316.1836,0.169646,-440.315523,-440.305612,-440.304668,-440.351306,35.998,-1894.3674673211,-1905.923045556,-1917.184949579,-1760.3171122141 -gdb_86583,CC1OC(C1[NH3+])C([O-])=O,2.87074,1.20832,0.91508,6.3935,68.49,-0.252,0.0144,0.2664,1263.2572,0.146862,-476.229913,-476.220673,-476.219729,-476.264474,33.638,-1704.3131889821,-1714.5120927591,-1724.588004772,-1582.610955977 -gdb_86584,CC1OC(C1O)C(C)=O,2.851,1.15729,0.91425,2.9063,72.45,-0.2385,-0.0197,0.2188,1307.1378,0.155756,-460.163082,-460.153047,-460.152103,-460.199145,35.508,-1810.9803063471,-1821.569520722,-1832.23842874,-1683.843217893 -gdb_86585,CC1OC(C1O)C(N)=O,2.99947,1.18666,0.91456,2.1159,68.59,-0.2388,0.0282,0.267,1266.1159,0.14614,-476.240438,-476.230825,-476.229881,-476.275511,34.748,-1710.9177212071,-1720.882564127,-1730.95847614,-1589.53677281 -gdb_86586,NC(=O)C1CC(O)C1O,2.4673,1.40513,1.33484,4.0927,68.08,-0.2527,0.0104,0.2631,1060.1388,0.148219,-476.248135,-476.23949,-476.238546,-476.281356,33.275,-1715.74765798,-1726.319929612,-1736.395841625,-1593.2045629151 -gdb_86587,[NH3+]C1C(O)CC1C([O-])=O,2.20674,1.61308,1.29433,4.7522,67.39,-0.2555,0.0133,0.2688,1045.2233,0.148433,-476.242131,-476.233605,-476.232661,-476.275449,32.606,-1711.9800939441,-1722.6270391471,-1732.7029511601,-1589.4978672521 -gdb_86588,[NH3+]C1CC(C1O)C([O-])=O,3.21821,1.13341,0.99703,15.0248,70.15,-0.1594,-0.0181,0.1413,1207.3525,0.147836,-476.166393,-476.157485,-476.156541,-476.200386,33.136,-1664.4538173021,-1674.8610540671,-1684.9369660801,-1542.395159185 -gdb_86589,CC1CC(C2CC2)C1=O,3.45035,0.99597,0.8373,2.5405,84.08,-0.2298,-0.0143,0.2155,1442.7325,0.181459,-387.091543,-387.082176,-387.081232,-387.126484,34.599,-2039.0980256081,-2051.8847765011,-2063.739676529,-1898.3979576281 -gdb_86590,CC1CC(C2CN2)C1=O,3.47686,0.99832,0.84027,2.6029,80.54,-0.2335,-0.0227,0.2108,1412.9181,0.170355,-403.130798,-403.121605,-403.120661,-403.165615,33.581,-1915.1267200591,-1927.1334772651,-1938.395381288,-1780.7262149301 -gdb_86591,CC1CC(C2CO2)C1=O,3.53052,0.99632,0.83935,1.5701,76.72,-0.241,-0.0243,0.2168,1393.4034,0.157471,-423.013073,-423.003947,-423.003003,-423.047993,32.857,-1853.5241615291,-1864.6844090941,-1875.353317112,-1725.9258539601 -gdb_86592,CC1CC(N2CC2)C1=O,3.16243,1.17557,1.03118,1.595,79.88,-0.2134,-0.0234,0.19,1248.1674,0.169894,-403.124248,-403.115153,-403.114209,-403.158558,33.558,-1911.0165361091,-1923.0847891971,-1934.34669322,-1776.2978839171 -gdb_86593,CC1CN(C2CC2)C1=O,3.52084,1.10759,0.91393,3.3112,81.51,-0.2351,0.0349,0.27,1331.7287,0.170925,-403.160755,-403.151647,-403.150703,-403.195458,33.243,-1933.925007172,-1945.9851026431,-1957.247006666,-1799.452966017 -gdb_86594,CC1NC(C2CC2)C1=O,3.28357,1.04001,0.86888,2.4751,81.03,-0.2368,-0.0219,0.2149,1392.9411,0.170064,-403.13226,-403.123084,-403.12214,-403.166863,33.921,-1916.044138217,-1928.0615630761,-1939.323467099,-1781.509346162 -gdb_86595,CC1NC(C2CN2)C1=O,2.87839,1.22642,1.09768,3.3488,75.7,-0.2361,-0.0352,0.2009,1195.1347,0.159158,-419.171202,-419.162262,-419.161318,-419.205534,32.728,-1791.876422351,-1803.152759081,-1813.821667099,-1663.548949324 -gdb_86596,CC1NC(C2CO2)C1=O,2.49136,1.37564,1.19611,3.5456,72.59,-0.2438,-0.0259,0.2179,1124.7213,0.146459,-439.053794,-439.045085,-439.044141,-439.087734,31.903,-1730.472784174,-1741.005522739,-1751.081434752,-1608.636891752 -gdb_86597,CC1OC(C2CC2)C1=O,3.04541,1.10181,0.9167,1.0237,77.35,-0.2463,-0.0291,0.2172,1332.4516,0.157491,-423.01457,-423.00552,-423.004576,-423.049152,32.975,-1854.4635425021,-1865.6714807511,-1876.340388769,-1726.653136891 -gdb_86598,CC1OC(C2CN2)C1=O,2.64978,1.30178,1.10356,2.2124,72.55,-0.2453,-0.0368,0.2085,1168.8336,0.14653,-439.054663,-439.045878,-439.044933,-439.088846,31.779,-1731.0180894951,-1741.503137376,-1751.57842188,-1609.3346817601 -gdb_86599,CC1OC(C2CO2)C1=O,2.49376,1.43529,1.22953,2.0287,68.95,-0.2542,-0.0328,0.2214,1085.6765,0.133907,-458.936736,-458.928218,-458.927273,-458.970288,30.921,-1669.2887741471,-1679.052814187,-1688.535102686,-1553.9469723661 -gdb_86600,CN1CC(C2CC2)C1=O,3.57861,1.01766,0.84268,3.407,82.23,-0.2377,0.0382,0.276,1410.0262,0.170955,-403.158992,-403.149713,-403.148768,-403.19385,33.294,-1932.8187088051,-1944.7715002371,-1956.032776751,-1798.443931545 -gdb_86601,CN1CC(C2CN2)C1=O,3.6225,1.01854,0.84444,3.089,78.71,-0.2391,0.0298,0.2689,1381.2655,0.159807,-419.19851,-419.189391,-419.188447,-419.233283,32.304,-1809.012438123,-1820.1764507421,-1830.84535876,-1680.961696565 -gdb_86602,CN1CC(C2CO2)C1=O,3.67116,1.01627,0.84352,2.4415,74.9,-0.2476,0.0287,0.2763,1362.1118,0.146969,-439.080883,-439.071841,-439.070896,-439.11573,31.569,-1747.471375475,-1757.7951535431,-1767.870438047,-1626.204633716 -gdb_86603,CN1CC(N2CC2)C1=O,3.2179,1.22245,1.04976,2.6154,77.85,-0.2197,0.0279,0.2477,1208.1933,0.159402,-419.191899,-419.18289,-419.181945,-419.226217,32.229,-1804.863976124,-1816.097014733,-1826.765295242,-1676.527717971 -gdb_86604,OC1CC(C2CC2)C1=O,3.74232,0.98203,0.83371,2.3256,76.75,-0.2435,-0.0258,0.2178,1388.0454,0.158014,-423.013073,-423.004005,-423.00306,-423.04761,33.315,-1853.5241615291,-1864.720804616,-1875.389085125,-1725.6855180131 -gdb_86605,OC1CC(C2CN2)C1=O,3.78427,0.982,0.83435,1.9577,73.28,-0.2427,-0.0336,0.2091,1360.6777,0.14675,-439.052008,-439.043028,-439.042084,-439.086587,32.392,-1729.3520531001,-1739.7147367261,-1749.790648739,-1607.9171389291 -gdb_86606,OC1CC(C2CO2)C1=O,3.8425,0.98013,0.8332,0.7201,69.51,-0.2529,-0.0352,0.2177,1341.323,0.133879,-458.934138,-458.92522,-458.924276,-458.968822,31.663,-1667.6585057651,-1677.1715422051,-1686.6544582131,-1553.027044172 -gdb_86607,OC1CC(N2CC2)C1=O,2.53701,1.33627,1.13924,3.8006,73.74,-0.2285,-0.0344,0.1941,1146.1441,0.146755,-439.041609,-439.033098,-439.032153,-439.075199,31.772,-1722.826587009,-1733.483572356,-1743.55885686,-1600.771066437 -gdb_86608,OC1CN(C2CC2)C1=O,3.58594,1.10791,0.91035,2.5137,74.15,-0.2396,0.0209,0.2605,1280.6122,0.147234,-439.080612,-439.071668,-439.070724,-439.115349,32.071,-1747.301320536,-1757.6865944861,-1767.762506499,-1625.965552787 -gdb_86609,CC1C(O)CC1C1CC1,3.49869,0.96694,0.84129,1.2452,86.03,-0.25,0.073,0.323,1450.2505,0.205417,-388.266256,-388.256611,-388.255667,-388.300767,36.873,-2148.389385611,-2162.7787944901,-2175.819686528,-1994.048526989 -gdb_86610,CC1C(O)CC1C1CO1,2.33147,1.43565,1.32927,3.2789,77.86,-0.2415,0.0712,0.3127,1114.2524,0.18247,-424.193473,-424.184668,-424.183724,-424.226666,34.159,-1966.3841652151,-1979.522948657,-1991.377848685,-1824.3311878311 -gdb_86611,CC1C(O)CC1N1CC1,2.44076,1.36074,1.15979,2.8582,82.94,-0.2387,0.0756,0.3144,1194.7481,0.194313,-404.305572,-404.296554,-404.29561,-404.339098,35.032,-2024.4563581111,-2038.35003488,-2050.797930913,-1875.874777091 -gdb_86612,CC1CC(C1C)N1CC1,2.98462,1.07912,0.91045,1.0389,89.8,-0.2209,0.0853,0.3062,1412.4568,0.217087,-368.375698,-368.365981,-368.365036,-368.410208,37.13,-2204.7942870941,-2220.0270680691,-2233.660328603,-2043.7152368301 -gdb_86613,CC1CC(C1O)N1CC1,3.07443,1.09179,0.9043,0.6371,83.33,-0.2276,0.0688,0.2964,1371.2288,0.19334,-404.304443,-404.294873,-404.293929,-404.339031,35.976,-2023.7479004501,-2037.2951922511,-2049.743088284,-1875.832733988 -gdb_86614,CC1CC(C2CC2)C1C,3.40977,0.96076,0.83459,0.0822,93.3,-0.2598,0.0808,0.3406,1514.2982,0.228997,-352.34066,-352.33084,-352.329895,-352.375276,38.016,-2331.4117980961,-2347.4691258971,-2361.695382436,-2164.021889819 -gdb_86615,CC1CC(C2CC2)C1O,2.63258,1.16942,1.01313,1.5272,85.39,-0.2452,0.0687,0.3139,1318.4489,0.205518,-388.266117,-388.256421,-388.255477,-388.300751,36.818,-2148.3021618601,-2162.6595677801,-2175.700459818,-1994.0384868451 -gdb_86616,CC1CC(C2CO2)C1C,2.98649,1.11208,1.00091,1.6566,85.3,-0.2621,0.0782,0.3403,1325.1774,0.205194,-388.264042,-388.254543,-388.253599,-388.298302,36.147,-2147.0000806851,-2161.4811058781,-2174.521997916,-1992.5017173041 -gdb_86617,CC1CC(C2CO2)C1O,2.40661,1.36384,1.27207,2.3165,77.42,-0.2498,0.0704,0.3202,1142.3665,0.182186,-424.191931,-424.182829,-424.181885,-424.226044,34.541,-1965.4165463371,-1978.3689596061,-1990.2238596341,-1823.9408772331 -gdb_86618,CC1OC(C2CC2)C1C,3.11642,1.06445,0.90437,1.5946,86.31,-0.2371,0.0833,0.3204,1405.7118,0.2051,-388.269444,-388.259769,-388.258825,-388.304636,36.38,-2150.3898843031,-2164.760467912,-2177.80135995,-1996.47635931 -gdb_86619,CC1OC(C2CC2)C1O,3.05285,1.10299,0.94195,0.5005,79.23,-0.2469,0.0531,0.3,1335.7572,0.181338,-424.194798,-424.185232,-424.184288,-424.23043,35.253,-1967.2156146401,-1979.8768637331,-1991.731763761,-1826.693131707 -gdb_86620,CC1OC(C2CN2)C1C,2.57887,1.28767,1.15271,2.0986,81.45,-0.2391,0.0768,0.3158,1214.3048,0.194443,-404.311281,-404.30195,-404.301006,-404.345618,35.095,-2028.0388069921,-2041.736073444,-2054.183969477,-1879.966135771 -gdb_86621,CC1OC(C2CN2)C1O,2.63015,1.33801,1.21873,1.4532,74.39,-0.2521,0.0687,0.3207,1138.771,0.171222,-440.238584,-440.229678,-440.228734,-440.272302,33.562,-1846.0875523701,-1858.2737771501,-1869.535681173,-1710.7413911781 -gdb_86622,CC1OC(C2CO2)C1C,2.34927,1.43351,1.29442,1.5154,77.94,-0.2456,0.078,0.3237,1132.551,0.181501,-424.192853,-424.183683,-424.182739,-424.226647,34.411,-1965.9951096351,-1978.904852292,-1990.7597523201,-1824.31926516 -gdb_86623,CC1OC(C2CO2)C1O,2.43839,1.4671,1.34462,1.399,70.76,-0.2558,0.0677,0.3235,1069.288,0.158624,-460.122002,-460.113374,-460.11243,-460.155352,32.59,-1785.2022366271,-1796.6743561651,-1807.343264183,-1656.3627162561 -gdb_86624,OC1CC(C1O)N1CC1,3.5644,1.02251,0.89083,1.5653,75.83,-0.2353,0.0568,0.2921,1341.169,0.170264,-440.229719,-440.220613,-440.219669,-440.264071,34.183,-1840.5246850851,-1852.5854080651,-1863.847312088,-1705.576364599 -gdb_86625,OC1CC(C2CC2)C1O,3.68145,0.97852,0.86222,0.9851,78.92,-0.2463,0.0566,0.3029,1392.8627,0.182163,-424.195013,-424.185695,-424.184751,-424.229502,35.239,-1967.3505290751,-1980.1674004,-1992.022300428,-1826.1108033551 -gdb_86626,OC1CC(C2CN2)C1O,2.41789,1.43505,1.34923,2.1068,73.7,-0.2437,0.062,0.3056,1078.359,0.172498,-440.237425,-440.228991,-440.228047,-440.270166,33.158,-1845.360269439,-1857.8426784671,-1869.10458249,-1709.4010319541 -gdb_86627,OC1CC(C2CO2)C1O,2.4688,1.44394,1.37545,3.2704,70.4,-0.2499,0.0686,0.3185,1053.8857,0.159641,-460.123681,-460.115497,-460.114553,-460.156269,32.121,-1786.2558242381,-1798.006557772,-1808.67546579,-1656.938142009 -gdb_86628,CC1CC(C=O)=CC1=O,3.34585,1.08001,0.84869,0.4814,78.93,-0.2519,-0.099,0.1529,1314.1552,0.135065,-421.881287,-421.872664,-421.87172,-421.915308,31.087,-1771.1698803691,-1780.8686594731,-1790.351575481,-1656.378403981 -gdb_86629,OC1CC(C=O)=CC1=O,3.57006,1.07929,0.85022,1.6855,71.88,-0.2617,-0.1083,0.1534,1262.6981,0.111649,-457.802871,-457.794682,-457.793738,-457.836192,29.609,-1585.6299017761,-1593.8232867891,-1602.1202107871,-1483.5141071881 -gdb_86630,CC1C=C(CC1O)C=O,3.22777,1.06557,0.89585,3.0758,80.89,-0.2528,-0.0605,0.1923,1323.0115,0.158315,-423.055253,-423.046223,-423.045279,-423.089072,33.629,-1879.9924911491,-1891.2129795781,-1901.881887596,-1751.7032961711 -gdb_86631,CC1CC(C=O)=CC1C,3.01081,1.06272,0.86453,3.4976,87.8,-0.2462,-0.0529,0.1933,1392.2423,0.182075,-387.128951,-387.119662,-387.118717,-387.162962,34.849,-2062.57188228,-2075.4075788751,-2087.261851394,-1921.2882309301 -gdb_86632,CC1CC(C=O)=CC1O,3.15521,1.06863,0.87649,3.5299,80.68,-0.2507,-0.0617,0.189,1336.2882,0.158277,-423.052386,-423.043196,-423.042252,-423.086438,33.786,-1878.1934228461,-1889.3135098351,-1899.9824178531,-1750.050437465 -gdb_86633,CC1NC(C=O)=NC1C,3.13635,1.15455,0.94204,2.7307,79.08,-0.2314,-0.0669,0.1645,1279.639,0.159261,-419.239878,-419.230898,-419.229953,-419.273555,33.403,-1834.971230435,-1846.2224668051,-1856.890747314,-1706.232739013 -gdb_86634,CC1OC(C=O)=NC1C,3.07323,1.17683,0.93479,3.5062,75.38,-0.2607,-0.0706,0.1901,1270.292,0.146582,-439.116311,-439.107323,-439.106379,-439.150736,32.369,-1769.7027643271,-1780.0604278811,-1790.136339894,-1648.17121377 -gdb_86635,OC1CC(C=O)=CC1O,3.40829,1.06908,0.90799,2.1072,72.92,-0.2515,-0.0604,0.1911,1262.6067,0.135046,-458.980971,-458.97225,-458.971306,-459.014533,32.169,-1697.0466347621,-1706.683290475,-1716.166206483,-1581.711108071 -gdb_86636,CC1CC(=O)[C-]([NH2+]1)C=O,2.97079,1.15035,0.85449,10.9883,79.79,-0.1973,-0.0044,0.193,1326.965,0.147856,-439.080688,-439.071916,-439.070972,-439.11444,32.13,-1747.3490112201,-1757.842216718,-1767.918128731,-1625.395147106 -gdb_86637,CC1CC(=O)C(O1)C=O,2.16207,1.57216,1.04708,2.1228,69.93,-0.2449,-0.0517,0.1932,1154.8191,0.133655,-458.996233,-458.987531,-458.986587,-459.030123,31.454,-1706.6236771201,-1716.272255504,-1725.755171512,-1591.493973381 -gdb_86638,CC1CC(C=O)C(=N)O1,1.90505,1.82071,1.18263,2.3597,73.31,-0.2602,-0.0349,0.2253,1097.8497,0.147531,-439.125329,-439.116682,-439.115738,-439.159244,31.591,-1775.3616404891,-1785.9332846121,-1796.0091966251,-1653.5100603421 -gdb_86639,CC1CC(C=O)C(=O)C1,2.27982,1.32344,0.92433,2.8835,76.74,-0.2464,-0.0368,0.2095,1284.2973,0.15795,-423.077896,-423.068938,-423.067993,-423.112176,32.886,-1894.2011774361,-1905.4668465131,-1916.1351270221,-1766.201264107 -gdb_86640,CC1CC(C=O)C(=O)N1,2.28016,1.39369,0.96711,4.0359,73.34,-0.2467,-0.0259,0.2208,1229.5495,0.147596,-439.150593,-439.141787,-439.140843,-439.184852,32.045,-1791.2150278651,-1801.6868980571,-1811.7628100701,-1669.579310814 -gdb_86641,CC1CC(C=O)C(=O)O1,1.92946,1.79573,1.17517,3.1562,68.48,-0.269,-0.0448,0.2242,1084.6036,0.135264,-459.026866,-459.018329,-459.017384,-459.060873,30.665,-1725.8461603171,-1735.598277686,-1745.0805661851,-1610.7898751311 -gdb_86642,CC1CN(C=N)C(=N)O1,2.62719,1.37489,0.93543,2.3757,77.57,-0.2321,0.0072,0.2393,1242.0511,0.149181,-435.305116,-435.296491,-435.295547,-435.338816,31.639,-1727.304491233,-1737.889313045,-1747.965225058,-1604.957806485 -gdb_86643,CC1CN(C=N)C(=O)C1,3.33412,1.15673,0.88598,5.4251,79.78,-0.2344,-0.0125,0.2219,1313.587,0.160091,-419.256843,-419.247921,-419.246977,-419.290852,32.572,-1845.61692062,-1856.9045525121,-1867.57346053,-1717.086762186 -gdb_86644,CC1CN(C=N)C(=O)N1,2.95675,1.30427,1.02561,5.9161,76.08,-0.2373,0.0058,0.2432,1191.1393,0.149202,-435.317219,-435.308469,-435.307525,-435.351081,31.879,-1734.8992326601,-1745.4056158471,-1755.48152786,-1612.65420437 -gdb_86645,CC1CN(C=N)C(=O)O1,3.06073,1.3087,1.02579,6.4415,71.81,-0.2532,-0.0053,0.2479,1173.131,0.136542,-455.196015,-455.187376,-455.186432,-455.230177,30.681,-1671.113570319,-1680.801054261,-1690.283970269,-1555.794358862 -gdb_86646,CC1CN(C=O)C(=N)C1,3.39656,1.15633,0.89037,5.1855,78.5,-0.2464,-0.0208,0.2257,1300.1763,0.160678,-419.263059,-419.254442,-419.253497,-419.296391,32.162,-1849.517516564,-1860.996538701,-1871.66481921,-1720.5625345371 -gdb_86647,CC1CN(C=O)C(=N)N1,2.85868,1.32055,1.04052,6.5371,75.77,-0.2357,-0.0006,0.2351,1177.2748,0.14895,-435.307958,-435.299336,-435.298391,-435.341542,31.89,-1729.087871811,-1739.67457615,-1749.749860654,-1606.668396019 -gdb_86648,CC1CN(C=O)C(=N)O1,2.90405,1.335,1.04747,6.1342,71.81,-0.2516,-0.0096,0.242,1155.5805,0.13632,-455.189295,-455.180805,-455.179861,-455.222977,30.724,-1666.8967098391,-1676.677692622,-1686.16060863,-1551.276294062 -gdb_86649,CC1CN(C=O)C(=O)C1,3.35962,1.15532,0.88692,6.1882,74.51,-0.2453,-0.0297,0.2156,1289.5816,0.147699,-439.156789,-439.148081,-439.147136,-439.190492,31.637,-1795.103073629,-1805.636439703,-1815.711724207,-1673.118461574 -gdb_86650,CC1CN(C=O)C(=O)N1,2.9409,1.30921,1.03144,6.8595,70.98,-0.2487,-0.0096,0.2391,1166.154,0.136891,-455.218298,-455.209763,-455.208819,-455.25189,30.917,-1685.0963533661,-1694.849098244,-1704.332014252,-1569.419461779 -gdb_86651,CC1CN(C=O)C(=O)O1,3.04929,1.31466,1.03335,6.8223,66.84,-0.2655,-0.023,0.2424,1146.7952,0.124257,-475.095964,-475.087566,-475.086622,-475.129768,29.692,-1620.601605855,-1629.551766722,-1638.441686725,-1511.795310309 -gdb_86652,CC1OC(C=O)C(=N)O1,1.97943,1.91212,1.22121,1.7978,66.93,-0.2588,-0.0405,0.2183,1042.0152,0.122859,-475.046278,-475.037795,-475.036851,-475.080043,30.302,-1589.4231936811,-1598.3200162831,-1607.2099362861,-1480.592425284 -gdb_86653,CC1OC(C=O)C(=O)O1,2.93558,1.28813,0.9725,4.5373,63.06,-0.2727,-0.0519,0.2208,1173.1685,0.110283,-494.946405,-494.937935,-494.93699,-494.980515,29.602,-1539.0229258191,-1547.039353294,-1555.3356497831,-1437.14621216 -gdb_86654,OC1CN(C=N)C(=O)C1,2.39412,1.44675,1.01913,0.8873,72.24,-0.2562,-0.0237,0.2326,1162.3961,0.137172,-455.193811,-455.185423,-455.184479,-455.227106,31.022,-1669.730540483,-1679.575529184,-1689.058445192,-1553.867278723 -gdb_86655,OC1CN(C=O)C(=N)C1,2.86947,1.33774,1.06348,4.9568,70.84,-0.2485,-0.0221,0.2264,1134.9917,0.137094,-455.185823,-455.177522,-455.176578,-455.218971,30.784,-1664.7179985911,-1674.6175805751,-1684.100496583,-1548.762493008 -gdb_86656,OC1CN(C=O)C(=O)C1,2.88156,1.32415,1.04739,6.1805,67.01,-0.2473,-0.0311,0.2162,1131.1974,0.124123,-475.079258,-475.070877,-475.069932,-475.112753,30.259,-1610.118440501,-1619.079269021,-1627.968561515,-1501.118244674 -gdb_86657,CC1=CC(O)CC1C=O,2.28486,1.35079,1.03318,1.8757,78.67,-0.2454,-0.0355,0.2099,1214.0436,0.15772,-423.051548,-423.042194,-423.041249,-423.086263,34.035,-1877.6675703041,-1888.684745817,-1899.353026326,-1749.94062339 -gdb_86658,CC1=CC(O)CN1C=O,2.95993,1.23887,0.96343,1.5941,78.07,-0.2223,-0.0109,0.2114,1223.3263,0.147478,-439.124558,-439.115647,-439.114703,-439.158346,32.829,-1774.8778310501,-1785.2838127971,-1795.3597248101,-1652.94655726 -gdb_86659,CC1CC(C=O)C(C)=C1,2.59047,1.16105,0.87241,2.749,86.66,-0.2362,-0.0234,0.2128,1381.1649,0.181078,-387.126617,-387.116953,-387.116009,-387.161808,35.296,-2061.1072762741,-2073.7076569941,-2085.562557022,-1920.5640855441 -gdb_86660,CC1CN(C=O)C(C)=C1,2.88938,1.23796,0.96106,3.4273,85.36,-0.2069,0.0021,0.209,1277.1581,0.170871,-403.198244,-403.188979,-403.188035,-403.232589,34.108,-1957.449692073,-1969.4112686311,-1980.673172654,-1822.753002696 -gdb_86661,CC1CN(C=O)C(C)=N1,3.18793,1.2149,0.93215,2.8549,80.51,-0.2387,-0.0149,0.2238,1272.2532,0.159359,-419.263775,-419.254618,-419.253674,-419.298247,33.063,-1849.9668130081,-1861.106980285,-1871.775888303,-1721.727191241 -gdb_86662,CC1CN(C=O)C(N)=N1,3.45273,1.21015,0.93586,1.9979,77.17,-0.2201,-0.0096,0.2105,1241.7143,0.148967,-435.325382,-435.31664,-435.315696,-435.359045,32.491,-1740.021588627,-1750.532991886,-1760.608903899,-1617.651686046 -gdb_86663,CC1OC(C=O)C(C)=C1,1.98208,1.69596,1.12771,3.2797,78.95,-0.2295,-0.0291,0.2004,1160.3113,0.1568,-423.046833,-423.037494,-423.036549,-423.081171,33.779,-1874.708865369,-1885.7354535171,-1896.403734026,-1746.745347562 -gdb_86664,CC1(C)C(O)CC1C=O,2.51515,1.17232,1.01886,3.2597,79.68,-0.2422,-0.023,0.2192,1268.981,0.179484,-424.229135,-424.218998,-424.218054,-424.264143,37.47,-1988.7623911731,-2001.065332627,-2012.920232655,-1847.848342624 -gdb_86665,CC1(C)C(O)CN1C=O,2.42793,1.26289,1.04541,4.2621,77.37,-0.2372,0.0303,0.2675,1231.7069,0.168435,-440.300227,-440.290104,-440.28916,-440.335735,36.419,-1884.7690896571,-1896.191635984,-1907.453540007,-1750.546169575 -gdb_86666,CC1(O)C(O)CC1C=O,2.59046,1.19038,1.03492,2.5839,73.13,-0.2442,-0.0256,0.2185,1217.8096,0.15562,-460.158458,-460.148456,-460.147512,-460.193483,36.438,-1808.0787047311,-1818.688626903,-1829.357534921,-1680.2902619351 -gdb_86667,CC1CC(C=O)C1(C)C,2.47326,1.15953,1.00645,3.0222,86.57,-0.2408,-0.0226,0.2182,1326.8124,0.203055,-388.303266,-388.292937,-388.291992,-388.338461,38.609,-2171.6134937011,-2185.5736864241,-2198.613950953,-2017.7018512351 -gdb_86668,CC1CC(C=O)C1(C)O,2.49239,1.26109,1.08178,1.7216,79.03,-0.2447,-0.0256,0.2192,1229.0274,0.179289,-424.233528,-424.223467,-424.222522,-424.268383,37.401,-1991.51903821,-2003.8696703481,-2015.7239428671,-1850.508980784 -gdb_86669,CC1CN(C=O)C1(C)C,2.34821,1.25643,1.03416,4.5106,84.22,-0.2351,0.0334,0.2685,1287.6103,0.19225,-404.375962,-404.365708,-404.364764,-404.411532,37.481,-2068.626716621,-2081.744792266,-2094.192688299,-1921.327763997 -gdb_86670,CC1NC(C=O)C1(C)O,2.49244,1.25441,1.07586,1.9547,76.33,-0.2357,-0.0275,0.2082,1218.2277,0.168031,-440.276206,-440.266282,-440.265338,-440.310972,36.698,-1869.695695968,-1881.243116586,-1892.505020609,-1735.007164208 -gdb_86671,CC1OC(C=O)C1(C)C,2.04429,1.49158,1.28807,3.4543,78.86,-0.242,-0.0302,0.2118,1149.9774,0.179112,-424.226158,-424.216164,-424.21522,-424.260829,36.806,-1986.8942968801,-1999.2869721211,-2011.141872149,-1845.768777798 -gdb_86672,CC1OC(C=O)C1(C)O,2.35406,1.32566,1.12314,2.0901,72.21,-0.2472,-0.035,0.2121,1177.6588,0.15509,-460.156917,-460.147019,-460.146075,-460.191843,35.936,-1807.1117133621,-1817.78689647,-1828.455804488,-1679.261147175 -gdb_86673,CC1CC(C=O)C11CC1,2.45934,1.28046,0.99195,3.0062,83.57,-0.2434,-0.0231,0.2203,1271.4539,0.181183,-387.079429,-387.07018,-387.069236,-387.114112,34.693,-2031.4963815821,-2044.3571785371,-2056.212078565,-1890.63441628 -gdb_86674,CC1CC(C=O)C11CN1,2.23176,1.42155,1.08686,2.7549,79.85,-0.2466,-0.0216,0.225,1196.8935,0.169745,-403.12291,-403.113767,-403.112823,-403.157406,33.814,-1910.1769290671,-1922.2150617231,-1933.476965746,-1775.574993549 -gdb_86675,CC1CC(C=O)C11CO1,2.23543,1.42751,1.08647,1.329,76.37,-0.2504,-0.0277,0.2227,1181.1412,0.157061,-423.00647,-422.997443,-422.996499,-423.040846,33.056,-1849.380719602,-1860.603090558,-1871.271998576,-1721.441047137 -gdb_86676,CC1CN(C=O)C11CC1,2.43553,1.35754,0.98915,4.343,81.97,-0.226,0.0266,0.2526,1248.0308,0.170057,-403.147476,-403.138306,-403.137361,-403.182056,33.762,-1925.592315161,-1937.613505074,-1948.874781588,-1791.043090399 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-gdb_87005,CN1CC(C1)NCC=O,6.20142,0.58554,0.56769,2.2959,81.98,-0.2189,-0.0267,0.1922,1955.5941,0.180935,-420.371592,-420.361664,-420.36072,-420.407742,35.114,-1917.280330947,-1929.7137942731,-1941.568694301,-1776.72270751 -gdb_87006,CN1CC(C1)OCC=O,6.07311,0.61412,0.59814,2.2613,78,-0.2212,-0.0303,0.1909,1865.5665,0.167948,-440.249736,-440.239847,-440.238902,-440.286127,34.265,-1853.085532738,-1864.654916171,-1875.916192685,-1719.416703103 -gdb_87007,OC1CC(C1)OCC=O,3.50006,0.82725,0.72365,2.5051,72.75,-0.2465,-0.0322,0.2144,1542.5401,0.156407,-460.137959,-460.128502,-460.127558,-460.17366,34.036,-1795.2153977401,-1806.167312317,-1816.836220335,-1667.851151028 -gdb_87008,OC1CC(CCC=O)C1,5.85238,0.56346,0.54784,3.191,80.99,-0.2467,-0.0187,0.228,1985.2977,0.180658,-424.224271,-424.214366,-424.213422,-424.260511,35.499,-1985.7101873971,-1998.1587109391,-2010.013610967,-1845.569229936 -gdb_87009,OC1CC(CNC=O)C1,5.40009,0.65413,0.62274,2.9117,77.65,-0.2493,0.032,0.2813,1766.2429,0.170654,-440.296996,-440.287352,-440.286408,-440.333593,34.618,-1882.741608078,-1894.4647312161,-1905.726635239,-1749.202045297 -gdb_87010,OC1CC(COC=N)C1,5.47246,0.62061,0.59258,3.788,79.19,-0.2586,0.0238,0.2824,1862.0819,0.169838,-440.264694,-440.254898,-440.253954,-440.301436,34.591,-1862.4718123601,-1874.09955413,-1885.361458153,-1729.023238384 -gdb_87011,OC1CC(COC=O)C1,4.14905,0.70432,0.64224,4.8615,73.77,-0.2674,0.0105,0.2778,1698.3953,0.15782,-460.168509,-460.15908,-460.158136,-460.204309,33.492,-1814.38579769,-1825.355282519,-1836.024190537,-1687.083674369 -gdb_87012,C1C(CN1CCC=O)O,5.77812,0.60907,0.58889,1.7413,77.75,-0.2319,-0.0253,0.2066,1851.9256,0.169019,-440.258205,-440.248546,-440.247602,-440.294133,34.287,-1858.399906459,-1870.113616962,-1881.375520985,-1724.440540157 -gdb_87013,CC(=O)C1(CC1O)C#C,2.08638,1.64238,1.0801,2.4205,77.33,-0.2364,-0.0284,0.208,1136.5556,0.132283,-421.802576,-421.793266,-421.792322,-421.836382,34.997,-1721.7780194701,-1731.0456998911,-1740.528615899,-1606.851628647 -gdb_87014,CC(=O)C1(CC1O)C#N,2.08574,1.65826,1.08717,1.7774,71.96,-0.265,-0.0458,0.2191,1110.5998,0.121973,-437.909017,-437.900044,-437.8991,-437.942721,32.868,-1639.9665335951,-1648.556504296,-1657.446424299,-1531.3535108211 -gdb_87015,CC1CC1(C#C)C(C)=O,2.07203,1.53846,1.03675,2.1052,83.61,-0.2428,-0.0146,0.2282,1217.4169,0.155383,-385.877062,-385.867014,-385.86607,-385.911959,36.924,-1904.8518876931,-1915.4341994691,-1926.103107487,-1777.4951710891 -gdb_87016,CC1CC1(C#C)C(N)=O,2.09958,1.56894,1.04807,2.7525,79.95,-0.245,0.0257,0.2707,1181.8938,0.145353,-401.950054,-401.940249,-401.939305,-401.98443,36.43,-1802.0508532771,-1811.8964694871,-1821.9723815,-1680.7445784511 -gdb_87017,CC1CC1(C#N)C(C)=O,2.10945,1.53494,1.04475,1.7229,78.23,-0.2654,-0.0319,0.2334,1191.9786,0.145153,-401.98456,-401.974866,-401.973922,-402.01931,34.762,-1823.703678831,-1833.6189485401,-1843.694860553,-1702.6320923711 -gdb_87018,CC1CC1(C#N)C(N)=O,2.13538,1.56737,1.0561,0.7307,74.57,-0.2674,0.007,0.2744,1156.6237,0.135158,-418.057354,-418.047938,-418.046994,-418.091541,34.245,-1720.778397633,-1729.9789345911,-1739.461850599,-1605.7308975731 -gdb_87019,CC1NC1(C#C)C(C)=O,2.07469,1.5514,1.05198,2.3077,80.15,-0.2494,-0.0279,0.2215,1194.072,0.144165,-401.918473,-401.908628,-401.907683,-401.953064,35.895,-1782.233491548,-1792.0540073981,-1802.129291902,-1661.062131157 -gdb_87020,CC1NC1(C#C)C(N)=O,2.11417,1.58848,1.05482,3.1517,76.44,-0.2487,0.0093,0.258,1160.5166,0.134189,-417.991874,-417.982328,-417.981384,-418.025954,35.352,-1679.6891083131,-1688.8080691011,-1698.290985109,-1564.5744647901 -gdb_87021,CC1NC1(C#N)C(C)=O,2.1124,1.54874,1.05783,2.7718,74.92,-0.2774,-0.0461,0.2313,1169.7071,0.133772,-418.024297,-418.014779,-418.013835,-418.058761,33.844,-1700.03483262,-1709.17136366,-1718.654279668,-1585.161152553 -gdb_87022,CC1NC1(C#N)C(N)=O,2.14953,1.58735,1.06146,2.4622,71.19,-0.2752,-0.0102,0.2651,1136.082,0.123825,-434.097556,-434.08836,-434.087416,-434.131487,33.283,-1597.401343107,-1605.8507517921,-1614.740671795,-1488.57057471 -gdb_87023,CC1OC1(C#C)C(C)=O,2.12501,1.51914,1.0557,2.187,75.99,-0.2493,-0.0281,0.2212,1184.6132,0.130814,-421.793092,-421.783151,-421.782207,-421.828111,35.485,-1715.8267241141,-1724.698446356,-1734.181362364,-1601.661501708 -gdb_87024,CC1OC1(C#C)C(N)=N,2.1564,1.55399,1.06649,2.0556,76.75,-0.2419,0.0092,0.2511,1165.0526,0.133388,-417.961701,-417.952245,-417.951301,-417.995675,35.507,-1660.7552792561,-1669.9307158541,-1679.413631862,-1545.5741197791 -gdb_87025,CC1OC1(C#C)C(N)=O,2.15588,1.53228,1.07836,2.5299,71.99,-0.249,0.0023,0.2513,1147.148,0.121132,-437.867414,-437.857971,-437.857027,-437.901525,34.685,-1613.8602766681,-1622.1553181391,-1631.045238142,-1505.5026500571 -gdb_87026,CC1OC1(C#N)C(C)=O,2.17911,1.51333,1.0588,5.0902,70.77,-0.2718,-0.0483,0.2236,1160.9061,0.120365,-437.896818,-437.887181,-437.886237,-437.93178,33.502,-1632.311551304,-1640.4848560291,-1649.374776032,-1524.4879348521 -gdb_87027,CC1OC1(C#N)C(N)=N,2.20926,1.54941,1.07341,5.617,71.64,-0.2591,-0.0111,0.248,1139.5006,0.122968,-434.066637,-434.057493,-434.056548,-434.100465,33.539,-1577.9993923361,-1586.481431489,-1595.370723983,-1469.1039905121 -gdb_87028,CC1OC1(C#N)C(N)=O,2.21009,1.5245,1.08442,5.6177,66.84,-0.2711,-0.0195,0.2516,1122.7992,0.11069,-453.970973,-453.961853,-453.960909,-454.004944,32.701,-1530.2403098551,-1537.84885648,-1546.145780478,-1428.1722059511 -gdb_87029,CN1CC1(C#C)C(C)=O,2.10645,1.57572,1.07236,3.1489,80.33,-0.2341,-0.0239,0.2102,1177.0861,0.14329,-401.901146,-401.891222,-401.890278,-401.936197,36.045,-1771.360643105,-1781.1315857441,-1791.207497757,-1650.477936854 -gdb_87030,CN1CC1(C#C)C(N)=O,2.15487,1.61021,1.07829,3.5967,76.05,-0.2354,0.0142,0.2495,1141.1858,0.13368,-417.975467,-417.965985,-417.965041,-418.009517,35.212,-1669.39356815,-1678.5526895141,-1688.035605522,-1554.2600993571 -gdb_87031,CN1CC1(C#N)C(C)=O,2.15015,1.57496,1.07604,0.9867,75.14,-0.2581,-0.042,0.2161,1153.0146,0.132998,-418.006879,-417.997313,-417.996368,-418.041669,33.948,-1689.104880858,-1698.2112914661,-1707.693579965,-1574.435768725 -gdb_87032,CN1CC1(C#N)C(N)=O,2.20186,1.60301,1.08672,6.0067,70.8,-0.2585,-0.0064,0.2521,1116.1434,0.123406,-434.080879,-434.071752,-434.070808,-434.114725,33.14,-1586.936375514,-1595.42908232,-1604.319002323,-1478.052268852 -gdb_87033,NC(=O)C1(CC1O)C#C,2.15669,1.65569,1.09509,3.5539,73.49,-0.2351,0.0118,0.247,1100.2854,0.122375,-437.876411,-437.867438,-437.866494,-437.909706,34.28,-1619.5059751411,-1628.0959458421,-1636.985865845,-1510.636301186 -gdb_87034,NC(=O)C1(CC1O)C#N,2.15661,1.67207,1.10338,1.8043,68.14,-0.2618,-0.0064,0.2554,1073.9817,0.112135,-453.982658,-453.974067,-453.973123,-454.015777,32.117,-1537.5727525201,-1545.5132514061,-1553.810175404,-1434.9700109481 -gdb_87035,[NH3+]C1CC1(C#C)C([O-])=O,2.32974,1.50614,1.06631,13.9586,75.61,-0.1807,-0.0196,0.1611,1122.0167,0.122469,-437.799858,-437.790819,-437.789875,-437.833744,33.206,-1571.4682786641,-1580.0168337711,-1588.9067537741,-1462.9694625281 -gdb_87036,NC1CC1(C#N)C(N)=O,2.16247,1.55889,1.05635,0.6541,72.18,-0.2452,0.008,0.2532,1131.5563,0.124221,-434.1017,-434.0924,-434.091456,-434.135701,34.003,-1600.001740403,-1608.385888152,-1617.275808155,-1491.214897636 -gdb_87037,[NH3+]C1CC1(C#N)C([O-])=O,1.5094,1.30316,0.84506,7.6207,80.15,-0.1936,-0.0312,0.1624,1378.6651,0.105265,-453.891206,-453.882439,-453.881495,-453.925725,31.208,-1480.1857994521,-1488.0158567541,-1496.312780752,-1378.4615704801 -gdb_87038,CC1CC1(C#C)C1CC1,2.33321,1.35718,0.99593,0.7182,89.32,-0.2357,0.056,0.2917,1281.6465,0.180695,-349.898839,-349.889251,-349.888306,-349.933108,36.792,-2054.8503840351,-2067.4990829481,-2079.353355467,-1913.9846536791 -gdb_87039,CC1CC1(C#C)C1CO1,2.40631,1.33665,1.07977,1.9057,82.35,-0.2431,0.0474,0.2905,1211.1796,0.15668,-385.821852,-385.812499,-385.811555,-385.855932,35.027,-1870.207115803,-1881.2255463341,-1891.894454352,-1742.3377243461 -gdb_87040,CC1CC1(C#C)N1CC1,2.417,1.38151,1.11048,0.562,86.73,-0.2382,0.0414,0.2796,1204.9724,0.168624,-365.934986,-365.925559,-365.924615,-365.968904,35.911,-1928.928780514,-1940.7893281231,-1952.051232146,-1794.2201684661 -gdb_87041,CC1CC1(C#N)C1CC1,2.38994,1.34999,1.00174,4.1406,83.81,-0.2702,0.0383,0.3086,1256.5863,0.170508,-366.008036,-365.998793,-365.997849,-366.042309,34.606,-1974.7683129641,-1986.744322229,-1998.006226252,-1840.2824666111 -gdb_87042,CC1CC1(C#N)C1CN1,2.49301,1.31926,1.08352,3.49,80.55,-0.2492,0.0229,0.2721,1204.1403,0.159261,-382.049043,-382.039936,-382.038992,-382.083077,33.645,-1851.896403183,-1863.0685734191,-1873.737481437,-1723.6379561461 -gdb_87043,CC1CC1(C#N)C1CO1,2.21997,1.42607,1.10472,2.6489,76.52,-0.28,0.0242,0.3043,1168.1851,0.146554,-401.931444,-401.922465,-401.921521,-401.965321,32.841,-1790.372910787,-1800.736849431,-1810.812761444,-1668.7535089701 -gdb_87044,CC1CC1(C#N)N1CC1,2.47889,1.37831,1.12099,2.8272,81.35,-0.2564,0.0235,0.2798,1179.704,0.158368,-382.04286,-382.033755,-382.03281,-382.076707,33.807,-1848.0165150361,-1859.18994029,-1869.858220799,-1719.6407238161 -gdb_87045,CC1NC1(C#C)C1CC1,2.34205,1.38924,0.99998,1.8448,85.83,-0.2392,0.0437,0.2829,1257.8159,0.169111,-365.939984,-365.930532,-365.929588,-365.974094,35.97,-1932.065070496,-1943.9099303801,-1955.171834403,-1797.476940176 -gdb_87046,CC1NC1(C#C)C1CN1,2.50962,1.32897,1.06247,0.4586,82.57,-0.2365,0.0303,0.2667,1212.0258,0.158099,-381.982782,-381.973498,-381.972554,-382.016761,34.881,-1810.317029334,-1821.3781304771,-1832.047038495,-1682.024069302 -gdb_87047,CC1NC1(C#C)C1CO1,2.4795,1.33899,1.0682,1.3418,79.05,-0.2478,0.0337,0.2814,1195.6302,0.145112,-401.862098,-401.852878,-401.851934,-401.896129,34.189,-1746.857671673,-1757.070380648,-1767.146292661,-1625.334906242 -gdb_87048,CC1NC1(C#N)C1CC1,2.39758,1.38173,1.00513,4.8996,80.43,-0.2653,0.0245,0.2897,1233.4006,0.158855,-382.047699,-382.038593,-382.037648,-382.081705,33.857,-1851.053031087,-1862.225828832,-1872.894109341,-1722.777013798 -gdb_87049,CC1NC1(C#N)C1CN1,2.22676,1.42393,1.08633,4.1434,76.69,-0.2664,0.0163,0.2827,1176.8834,0.147617,-398.085269,-398.076261,-398.075316,-398.1194,32.92,-1726.024372873,-1736.369486247,-1746.444770751,-1604.204168176 -gdb_87050,CC1NC1(C#N)C1CO1,2.24522,1.44437,1.09498,3.6909,73.01,-0.2728,0.0121,0.2848,1152.3382,0.135095,-417.97059,-417.961745,-417.960801,-418.004394,32.03,-1666.333206757,-1675.892051354,-1685.374967362,-1551.04537075 -gdb_87051,CC1OC1(C#C)C1CC1,2.38547,1.42702,1.01356,1.6284,82.25,-0.2552,0.0267,0.2819,1227.9742,0.156463,-385.827188,-385.817854,-385.81691,-385.86116,35.16,-1873.555503827,-1884.585857029,-1895.254765047,-1745.618341398 -gdb_87052,CC1OC1(C#C)C1CN1,2.40718,1.43873,1.02072,2.3665,78.5,-0.2454,0.0174,0.2628,1199.4843,0.14542,-401.866231,-401.857067,-401.856123,-401.90011,34.089,-1749.4511663701,-1759.699015849,-1769.774927862,-1627.833019571 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-gdb_87101,CC1NC1(C)C(=O)C#N,2.83423,1.17102,0.99545,3.152,76.49,-0.2733,-0.0929,0.1804,1230.3904,0.133918,-418.012538,-418.002967,-418.002023,-418.047228,33.887,-1692.655954289,-1701.7592273521,-1711.24214336,-1577.9240912561 -gdb_87102,CC1OC1(C)C(=O)C#C,2.44467,1.36046,1.00077,2.5516,76.59,-0.2591,-0.064,0.1951,1212.7187,0.131293,-421.792142,-421.782206,-421.781262,-421.82728,35.249,-1715.2305905641,-1724.105450351,-1733.5883663591,-1601.1400417291 -gdb_87103,CC1OC1(C)C(=O)C#N,2.45228,1.37542,1.00664,4.4316,71.6,-0.2869,-0.092,0.195,1185.4311,0.120688,-437.892405,-437.882767,-437.881822,-437.92733,33.48,-1629.5423540871,-1637.7150313031,-1646.604323797,-1521.6955198021 -gdb_87104,CN1CC1(C)C(=O)C#C,2.87028,1.19512,1.00203,3.7076,81.04,-0.2345,-0.0606,0.1739,1240.6895,0.143628,-401.892875,-401.88298,-401.882036,-401.928103,35.778,-1766.170516166,-1775.959656566,-1786.035568579,-1645.3988790081 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-gdb_87109,CC1CC1(C)C(=O)C=O,2.59689,1.21661,0.98746,1.9396,78.33,-0.2454,-0.0887,0.1567,1263.162,0.15592,-423.040423,-423.030503,-423.029559,-423.076011,35.48,-1870.686532679,-1881.3485380981,-1892.017446116,-1743.5074011221 -gdb_87110,CC1CC1(O)C(=O)C=O,2.88827,1.22396,0.99028,0.5771,72.03,-0.2477,-0.1011,0.1466,1214.9401,0.132418,-458.968299,-458.958923,-458.957979,-459.002676,33.998,-1689.0948407141,-1698.3204780321,-1707.8033940401,-1574.270733858 -gdb_87111,CC1NC1(C)C(=O)C=O,2.5006,1.25582,1.03034,0.8126,75.13,-0.2581,-0.0991,0.159,1222.4782,0.144647,-439.085464,-439.075633,-439.074688,-439.12074,34.607,-1750.345994204,-1760.174667671,-1770.249952175,-1629.348453806 -gdb_87112,CC1OC1(C)C(=O)C=O,2.84474,1.19335,1.02614,2.0441,70.06,-0.2492,-0.1008,0.1484,1215.9006,0.131154,-458.96065,-458.950668,-458.949724,-458.996259,34.353,-1684.2950243731,-1693.1403912371,-1702.6233072451,-1570.2440086051 -gdb_87113,CN1CC1(C)C(=O)C=O,2.18813,1.46049,1.1825,2.0842,73.96,-0.2336,-0.0919,0.1417,1137.6601,0.143647,-439.067962,-439.058014,-439.057069,-439.103146,34.863,-1739.3633316861,-1749.1185866001,-1759.193871104,-1618.30806046 -gdb_87114,OC1CC1(O)C(=O)C=O,3.38595,1.05763,0.92618,5.3769,64.4,-0.24,-0.091,0.149,1235.3382,0.108407,-494.883213,-494.873934,-494.87299,-494.918218,32.867,-1499.3693770911,-1506.8781497851,-1515.1750737831,-1398.0542839871 -gdb_87115,CC(C)(C)C1(C)CC1O,2.00212,1.47625,1.21301,1.372,88.34,-0.2517,0.0756,0.3273,1233.0848,0.2262,-389.479807,-389.46905,-389.468106,-389.514058,42.588,-2282.0519401561,-2297.5206645151,-2311.747548563,-2114.176967422 -gdb_87116,CC(C)(C)C1(O)CC1O,2.05976,1.46735,1.22132,1.2093,81.38,-0.2465,0.0684,0.3148,1192.8518,0.202099,-425.408766,-425.398073,-425.397129,-425.443287,41.641,-2101.1398404381,-2114.8709923761,-2127.9118844141,-1946.5492332341 -gdb_87117,CC(C)(O)C1(C)CC1O,2.04358,1.53569,1.24429,2.7734,81.19,-0.2481,0.0653,0.3134,1175.2422,0.2029,-425.413264,-425.402883,-425.401939,-425.447195,41.111,-2103.9623759201,-2117.889310666,-2130.930202704,-1949.0015384061 -gdb_87118,CC(C)(O)C1(O)CC1O,2.1476,1.46418,1.21745,1.5425,74.68,-0.2384,0.0636,0.302,1155.0065,0.178542,-461.340221,-461.329824,-461.32888,-461.374459,40.297,-1921.7940031841,-1933.933164789,-1945.7880648171,-1780.1407490331 -gdb_87119,CC1CC1(C)C(C)(C)C,2.32289,1.18284,1.11309,0.1087,95.36,-0.2548,0.0757,0.3305,1362.0412,0.249458,-353.557284,-353.546013,-353.545069,-353.592433,44.026,-2467.002687798,-2483.9266055281,-2499.339481586,-2286.5762800461 -gdb_87120,CC1CC1(C)C(C)(C)O,2.35706,1.20836,1.14215,1.2315,88.58,-0.2531,0.0667,0.3198,1306.1105,0.225617,-389.491896,-389.480743,-389.479799,-389.527043,42.976,-2289.6378964571,-2304.8581272521,-2319.0850113,-2122.3251717871 -gdb_87121,CC1CC1(O)C(C)(C)C,2.4012,1.20471,1.14716,1.231,88.59,-0.2499,0.0677,0.3176,1305.0991,0.225416,-389.489275,-389.478145,-389.4772,-389.524446,43.033,-2287.9931953681,-2303.22785887,-2317.454115409,-2120.6955309141 -gdb_87122,CC1CC1(O)C(C)(C)O,2.4468,1.22177,1.1703,2.1662,81.71,-0.2451,0.0603,0.3054,1253.8641,0.201718,-425.421102,-425.410189,-425.409245,-425.455914,41.923,-2108.8807914621,-2122.47389142,-2135.514783458,-1954.472789377 -gdb_87123,CC1NC1(C)C(C)(C)O,2.42268,1.22449,1.14349,2.624,85.24,-0.2301,0.0597,0.2898,1282.4799,0.214135,-405.5391,-405.527897,-405.526953,-405.574574,42.3,-2170.6546599491,-2184.9543350411,-2198.588223084,-2009.924504689 -gdb_87124,CC1OC1(C)C(C)(C)C,2.42044,1.20734,1.11529,1.6447,88.42,-0.2531,0.0787,0.3317,1319.6861,0.225249,-389.491483,-389.48035,-389.479406,-389.526628,42.596,-2289.3787352401,-2304.611516215,-2318.838400263,-2122.064755552 -gdb_87125,CC1OC1(C)C(C)(C)O,2.47071,1.23426,1.14327,1.897,81.42,-0.253,0.0783,0.3313,1263.4026,0.201615,-425.428011,-425.417159,-425.416215,-425.462959,41.192,-2113.2162511431,-2126.8476291501,-2139.888521188,-1958.893590282 -gdb_87126,CN1CC1(C)C(C)(C)C,2.33349,1.24833,1.16956,1.0621,92.52,-0.2197,0.0784,0.298,1303.588,0.237648,-369.594217,-369.583066,-369.582121,-369.629431,43.034,-2341.574306351,-2357.684344908,-2372.503597452,-2167.566060651 -gdb_87127,CN1CC1(C)C(C)(C)O,2.38549,1.2543,1.17754,1.8325,85.32,-0.2222,0.0685,0.2907,1257.2692,0.213985,-405.523981,-405.513094,-405.51215,-405.558796,41.945,-2161.167351378,-2175.6653193141,-2189.299207357,-2000.023667687 -gdb_87128,CC1(CC1)C1(C)CC1O,2.07126,1.47307,1.29909,1.5651,84.67,-0.2285,0.0832,0.3118,1170.8472,0.20361,-388.263062,-388.252972,-388.252027,-388.297318,39.177,-2146.3851218651,-2160.4952892391,-2173.535553768,-1991.8842484481 -gdb_87129,CC1(CC1)C1(O)CC1O,2.32408,1.46528,1.16929,1.3293,78.81,-0.2377,0.0696,0.3073,1159.5389,0.18029,-424.186715,-424.177143,-424.176199,-424.220642,37.672,-1962.1434593931,-1974.8009434321,-1986.65584346,-1820.5510736151 -gdb_87130,CC1(CC1O)C1(O)CC1,2.79608,1.23502,1.07232,0.8122,78.73,-0.2396,0.0737,0.3133,1220.0748,0.180113,-424.18859,-424.178882,-424.177938,-424.222956,37.805,-1963.320038768,-1975.892181583,-1987.747081611,-1822.003129441 -gdb_87131,CC1(CN1)C1(C)CC1O,2.05273,1.56064,1.32227,2.6465,81.5,-0.2193,0.0728,0.2921,1135.6001,0.193269,-404.310754,-404.301211,-404.300267,-404.344475,37.42,-2027.708109749,-2041.2723442931,-2053.720240326,-1879.248892984 -gdb_87132,CC1(CN1)C1(O)CC1O,2.10511,1.56432,1.33549,3.3145,74.54,-0.2242,0.0723,0.2965,1091.5587,0.169374,-440.236329,-440.22702,-440.226076,-440.269804,36.397,-1844.6725195751,-1856.605858228,-1867.867762251,-1709.173873696 -gdb_87133,CC1(CO1)C1(C)CC1O,2.05915,1.57675,1.35535,2.6553,77.69,-0.2291,0.0855,0.3146,1109.9783,0.179913,-424.19469,-424.185017,-424.184073,-424.228616,37.18,-1967.1478436681,-1979.7419492981,-1991.596849326,-1825.554830381 -gdb_87134,CC1(CO1)C1(O)CC1O,2.10486,1.58353,1.35535,1.8826,70.51,-0.2285,0.0659,0.2945,1069.5307,0.156154,-460.118028,-460.108601,-460.107657,-460.151735,36.105,-1782.7085158611,-1793.6792557081,-1804.3481637261,-1654.093016203 -gdb_87135,CC1CC1(C)C1(C)CC1,2.55858,1.18082,1.12714,0.1675,92.43,-0.2472,0.086,0.3332,1310.891,0.227332,-352.34117,-352.330799,-352.329855,-352.375936,40.248,-2331.731827686,-2347.4433980281,-2361.670282076,-2164.4360457591 -gdb_87136,CC1CC1(C)C1(C)CO1,2.66449,1.17223,1.13191,1.8202,85.16,-0.2528,0.0834,0.3362,1271.3503,0.203195,-388.267324,-388.257105,-388.256161,-388.302127,38.705,-2149.059565223,-2163.0887839361,-2176.129675974,-1994.9019392291 -gdb_87137,CC1CC1(C)C1(O)CC1,2.63059,1.19662,1.13055,1.2788,85.46,-0.2439,0.0729,0.3167,1266.0459,0.203401,-388.266893,-388.256721,-388.255777,-388.301551,39.22,-2148.789108844,-2162.8478204801,-2175.888712518,-1994.5404940451 -gdb_87138,CC1CC1(O)C1(C)CC1,2.67148,1.20742,1.12719,1.3751,85.52,-0.2415,0.0676,0.3091,1264.3673,0.203446,-388.268881,-388.258749,-388.257805,-388.303484,39.134,-2150.0365967361,-2164.1204087321,-2177.16130077,-1995.7534689421 -gdb_87139,CC1CC1(O)C1(C)CN1,2.71949,1.25789,1.09331,2.2919,82.45,-0.2305,0.0629,0.2934,1242.0882,0.19263,-404.311386,-404.301521,-404.300577,-404.345946,38.023,-2028.1046954371,-2041.466872083,-2053.914768116,-1880.1719587231 -gdb_87140,CC1CC1(O)C1(C)CO1,2.78475,1.2613,1.09741,1.6117,78.83,-0.2391,0.0781,0.3173,1221.5031,0.180175,-424.19804,-424.188468,-424.187524,-424.231901,36.96,-1969.2499988181,-1981.907482857,-1993.762382885,-1827.616197446 -gdb_87141,CC1CC1(O)C1(O)CC1,2.74507,1.23181,1.12235,0.2718,78.45,-0.2422,0.0639,0.306,1220.3187,0.179831,-424.194816,-424.184928,-424.183984,-424.229164,37.844,-1967.2269098021,-1979.6861009971,-1991.5410010251,-1825.8987053131 -gdb_87142,CC1NC1(C)C1(C)CN1,2.58031,1.23793,1.11979,1.4023,85.39,-0.2429,0.069,0.3119,1261.9392,0.204557,-384.427678,-384.41741,-384.416465,-384.462848,38.695,-2088.80803357,-2102.8058768331,-2115.846141362,-1934.520513213 -gdb_87143,CC1NC1(C)C1(C)CO1,2.70727,1.1787,1.13857,2.4902,81.81,-0.2442,0.0743,0.3185,1249.9949,0.191599,-404.311717,-404.301532,-404.300588,-404.346952,37.993,-2028.312400916,-2041.4737746821,-2053.921670715,-1880.803232777 -gdb_87144,CC1NC1(C)C1(O)CC1,2.80567,1.23225,1.06143,2.2207,82.5,-0.2305,0.0655,0.296,1257.7138,0.192462,-404.31233,-404.302373,-404.301429,-404.347259,38.18,-2028.697063933,-2042.0015097511,-2054.449405784,-1880.99587804 -gdb_87145,CC1OC1(C)C1(C)CC1,2.6385,1.22174,1.13209,1.7435,85.51,-0.2557,0.089,0.3447,1265.8056,0.202887,-388.275702,-388.265408,-388.264464,-388.310477,38.91,-2154.3168356251,-2168.298991163,-2181.339883201,-2000.141639379 -gdb_87146,CC1OC1(C)C1(C)CN1,2.62181,1.22198,1.1395,2.5848,81.86,-0.2434,0.0784,0.3218,1245.9292,0.191431,-404.313162,-404.302885,-404.301941,-404.348219,38.16,-2029.219151421,-2042.322794359,-2054.770690392,-1881.59828668 -gdb_87147,CC1OC1(C)C1(C)CO1,2.62589,1.27419,1.13843,2.6394,78.29,-0.249,0.0848,0.3338,1218.6086,0.178657,-424.199586,-424.189417,-424.188472,-424.234605,37.413,-1970.2201277321,-1982.5029888981,-1994.357261417,-1829.3129817821 -gdb_87148,CC1OC1(C)C1(O)CC1,2.71586,1.23319,1.13128,1.4896,78.49,-0.2495,0.0691,0.3185,1222.7626,0.17907,-424.199535,-424.189484,-424.18854,-424.234081,37.857,-1970.1881247731,-1982.545032001,-1994.399932029,-1828.984167066 -gdb_87149,CN1CC1(C)C1(C)CC1,2.62641,1.21245,1.17399,1.0715,89.46,-0.221,0.084,0.305,1264.131,0.215428,-368.374729,-368.364496,-368.363552,-368.409347,39.345,-2204.186230873,-2219.095217204,-2232.729105247,-2043.174951581 -gdb_87150,CN1CC1(C)C1(C)CN1,2.54166,1.33318,1.17072,2.7378,85.84,-0.2232,0.0794,0.3026,1218.7972,0.204345,-384.423002,-384.412905,-384.411961,-384.45741,38.365,-2085.873801486,-2099.9789487881,-2113.019840826,-1931.108119271 -gdb_87151,CN1CC1(C)C1(C)CO1,2.73187,1.21003,1.17821,1.421,82.11,-0.228,0.0836,0.3117,1222.8896,0.191213,-404.301423,-404.29135,-404.290406,-404.33597,37.855,-2021.85282327,-2035.0844780441,-2047.532374077,-1873.911928939 -gdb_87152,CN1CC1(C)C1(O)CC1,2.76303,1.29062,1.11827,2.6222,83.03,-0.222,0.0784,0.3004,1218.8015,0.19223,-404.304957,-404.295296,-404.294352,-404.338892,37.636,-2024.070440076,-2037.5606285581,-2050.008524591,-1875.745510237 -gdb_87153,OC1CC1(O)C1(O)CC1,2.90161,1.24617,1.09193,1.8818,71.72,-0.2305,0.0547,0.2852,1172.0816,0.156557,-460.115438,-460.106128,-460.105184,-460.149258,36.284,-1781.0832675511,-1792.127425951,-1802.796333969,-1652.53867641 -gdb_87154,CC1(CC1O)C1CCC1,3.33301,0.96361,0.94394,1.2995,86.15,-0.247,0.0816,0.3285,1397.7446,0.205205,-388.263722,-388.254087,-388.253143,-388.298241,37.018,-2146.799277805,-2161.1949617741,-2174.235853812,-1992.4634392551 -gdb_87155,CC1(CC1O)C1CCO1,3.23911,1.13206,0.98179,1.4869,78.59,-0.2433,0.0792,0.3225,1278.1553,0.181323,-424.190372,-424.18093,-424.179986,-424.224636,35.324,-1964.4382598061,-1977.177320015,-1989.032220043,-1823.057344561 -gdb_87156,CC1(CC1O)C1COC1,3.42212,0.99056,0.96889,2.9417,78.28,-0.2419,0.0755,0.3174,1321.1826,0.181334,-424.181438,-424.171877,-424.170933,-424.216935,35.178,-1958.8320944001,-1971.496481038,-1983.351381066,-1818.224897752 -gdb_87157,CC1CC1(C)C1CCC1,3.12805,1.04101,0.91289,0.1476,93.07,-0.2499,0.0861,0.3359,1438.674,0.228673,-352.341165,-352.331248,-352.330303,-352.375685,38.292,-2331.728690141,-2347.7251495691,-2361.951406108,-2164.278541 -gdb_87158,CC1CC1(C)C1CCO1,2.64611,1.17785,1.09218,1.6102,85.63,-0.2414,0.0843,0.3257,1289.8438,0.204809,-388.267333,-388.257537,-388.256592,-388.302087,36.577,-2149.0652128041,-2163.3598678241,-2176.400132353,-1994.876838869 -gdb_87159,CC1CC1(C)C1COC1,3.14524,1.0852,0.94931,1.9716,85.24,-0.2419,0.0791,0.321,1354.0255,0.204944,-388.258956,-388.249195,-388.248251,-388.293841,36.423,-2143.8085699111,-2158.1251877461,-2171.166079784,-1989.7023996551 -gdb_87160,CC1CC1(O)C1CCC1,3.34462,1.03398,0.92116,1.2702,86.03,-0.246,0.0744,0.3204,1395.0178,0.204931,-388.26798,-388.258287,-388.257342,-388.302424,37.178,-2149.4712111271,-2163.8304995741,-2176.870764103,-1995.088309402 -gdb_87161,CC1CC1(O)C1CCO1,2.77382,1.17678,1.11343,1.0455,78.51,-0.2411,0.0693,0.3104,1240.0246,0.181105,-424.192595,-424.18307,-424.182126,-424.227163,35.419,-1965.8332123131,-1978.520189275,-1990.375089303,-1824.643059804 -gdb_87162,CC1CC1(O)C1COC1,3.34591,1.08677,0.96591,0.696,78.29,-0.2464,0.062,0.3083,1303.2354,0.181167,-424.185314,-424.175808,-424.174863,-424.219911,35.299,-1961.2643192841,-1973.9632189171,-1985.8174914361,-1820.0923645361 -gdb_87163,CC1NC1(C)C1CCO1,3.45349,1.00893,0.99048,1.3914,83.04,-0.2391,0.0688,0.3079,1349.0523,0.193454,-404.310441,-404.300704,-404.29976,-404.345597,35.789,-2027.5116994321,-2040.9541972301,-2053.402093263,-1879.952958082 -gdb_87164,CC1OC1(C)C1CCC1,3.27439,1.08148,0.92937,1.6895,86.07,-0.2539,0.0871,0.341,1380.2468,0.204459,-388.274804,-388.265009,-388.264065,-388.309384,36.854,-2153.7533325431,-2168.048615072,-2181.08950711,-1999.455772042 -gdb_87165,CC1OC1(C)C1CCO1,2.79352,1.18538,1.06041,3.2071,78.41,-0.239,0.0761,0.315,1265.6386,0.180423,-424.195066,-424.185379,-424.184435,-424.229965,35.217,-1967.3837870521,-1979.969107556,-1991.824007584,-1826.4013400221 -gdb_87166,CC1OC1(C)C1COC1,3.32981,1.09545,0.94149,3.1857,78.34,-0.2417,0.075,0.3167,1321.3743,0.180637,-424.19131,-424.181683,-424.180739,-424.226024,35.06,-1965.0268632481,-1977.6498342921,-1989.50473432,-1823.928327053 -gdb_87167,CN1CC1(C)C1CCC1,3.32989,0.98207,0.96197,1.081,90.32,-0.2176,0.0834,0.301,1414.2141,0.216866,-368.3743,-368.36448,-368.363536,-368.409055,37.384,-2203.917029512,-2219.0851770601,-2232.719065103,-2042.991718953 -gdb_87168,CN1CC1(C)C1CCO1,3.23026,1.14616,0.99635,0.9815,82.52,-0.2242,0.079,0.3032,1298.3989,0.193079,-404.298161,-404.288548,-404.287604,-404.332922,35.61,-2019.805888912,-2033.3261978261,-2045.774093859,-1871.999281507 -gdb_87169,CN1CC1(C)C1COC1,3.44663,1.02209,0.99267,1.8485,82.25,-0.2259,0.0789,0.3048,1327.8365,0.193171,-404.292214,-404.282553,-404.281609,-404.327335,35.485,-2016.074092889,-2029.5642813711,-2042.012177404,-1868.493388724 -gdb_87170,OC1CC1(O)C1CCC1,3.50655,1.03252,0.92732,2.2218,78.52,-0.2321,0.0643,0.2964,1336.1361,0.181559,-424.190306,-424.181114,-424.18017,-424.224313,35.565,-1964.3968442121,-1977.292781671,-1989.147681699,-1822.854659154 -gdb_87171,OC1CC1(O)C1CCO1,2.884,1.18054,1.11637,2.8339,71.01,-0.229,0.0452,0.2743,1185.6845,0.157833,-460.11332,-460.104282,-460.103338,-460.147427,33.789,-1779.7542034891,-1790.969044337,-1801.637952355,-1651.389707431 -gdb_87172,OC1CC1(O)C1COC1,3.49726,1.09255,0.97865,2.6051,70.74,-0.2401,0.0592,0.2993,1239.1469,0.157735,-460.108177,-460.099146,-460.098202,-460.142451,33.722,-1776.5269247021,-1787.746158113,-1798.415066131,-1648.267222647 -gdb_87173,CC(=O)CC1(C)CC1O,2.26736,1.33638,0.98697,3.5952,79.31,-0.2283,-0.005,0.2234,1274.0921,0.179359,-424.233975,-424.22367,-424.222726,-424.269552,38.058,-1991.7995347331,-2003.9970546751,-2015.851954703,-1851.2425388051 -gdb_87174,CC(=O)CC1(O)CC1O,2.51924,1.32598,1.02492,4.1915,72.17,-0.24,-0.026,0.214,1213.1369,0.156156,-460.16463,-460.154991,-460.154047,-460.199137,36.063,-1811.9516902791,-1822.789398218,-1833.458306236,-1683.838197821 -gdb_87175,CC(=O)NC1(C)CC1O,2.46466,1.2879,1.06771,3.9233,76.41,-0.2451,0.0185,0.2636,1237.219,0.168925,-440.310196,-440.300221,-440.299277,-440.345561,36.687,-1891.0247268781,-1902.5401445371,-1913.80204856,-1756.712073009 -gdb_87176,CC(=O)OC1(C)CC1O,2.44383,1.29586,1.11423,2.5923,72.36,-0.2413,0.0079,0.2492,1202.9837,0.1551,-460.180274,-460.170007,-460.169063,-460.215866,36.678,-1821.7684410751,-1832.212073362,-1842.88098138,-1694.335795882 -gdb_87177,CC1(CC(N)=O)CC1O,2.90149,1.0527,0.969,4.1783,75.47,-0.2384,0.0279,0.2663,1311.4009,0.168625,-440.30776,-440.297339,-440.296395,-440.343753,37.803,-1889.496114954,-1900.7316635991,-1911.9935676221,-1755.577536737 -gdb_87178,CC1(CC([O-])=O)CC1[NH3+],2.76921,1.08959,0.98373,5.7001,75.19,-0.2416,0.0194,0.261,1288.9204,0.169872,-440.301913,-440.292095,-440.29115,-440.336714,36.526,-1885.8270698311,-1897.4410064031,-1908.7022829171,-1751.160500886 -gdb_87179,CC1(CC1O)NC(N)=O,2.95383,1.07471,1.00548,3.5039,72.27,-0.2418,0.0533,0.2952,1271.247,0.15824,-456.368529,-456.358749,-456.357805,-456.403003,36.822,-1779.0250380311,-1789.773639692,-1800.44254771,-1650.5306476101 -gdb_87180,CC1(CC1O)OC(N)=O,2.98094,1.09932,1.04454,2.9325,68.8,-0.2525,0.0563,0.3087,1232.8888,0.145076,-476.246945,-476.237158,-476.236214,-476.281506,36.107,-1715.0009222701,-1724.8565786241,-1734.9324906371,-1593.298689265 -gdb_87181,CC1CC1(C)CC(C)=O,3.23509,0.94386,0.83899,2.6436,86.76,-0.2334,-0.0097,0.2237,1490.366,0.202429,-388.30914,-388.29822,-388.297276,-388.346222,39.535,-2175.2994815671,-2188.8888164711,-2201.929708509,-2022.5719485841 -gdb_87182,CC1CC1(C)CC(N)=O,3.51806,0.88555,0.86075,3.756,82.89,-0.2349,0.0339,0.2688,1467.7751,0.192467,-404.381931,-404.37136,-404.370415,-404.417634,39.074,-2072.3723178421,-2085.2914731341,-2097.738741658,-1925.1568239151 -gdb_87183,CC1CC1(C)NC(C)=O,3.44971,0.91624,0.88258,3.4086,83.91,-0.2349,0.0359,0.2708,1472.5949,0.19149,-404.381361,-404.37051,-404.369566,-404.417787,39.101,-2072.0146377121,-2084.7580904841,-2097.205986517,-1925.252832792 -gdb_87184,CC1CC1(C)NC(N)=O,3.54804,0.92398,0.89196,3.3941,79.98,-0.2386,0.0584,0.297,1427.4793,0.18139,-420.443357,-420.433076,-420.432131,-420.478419,38.405,-1962.313514332,-1974.5254669811,-1986.3797395001,-1821.073161103 -gdb_87185,CC1CC1(C)OC(C)=O,3.44015,0.96872,0.92164,1.8219,79.81,-0.2561,0.0182,0.2743,1408.774,0.178726,-424.261356,-424.250775,-424.249831,-424.297367,37.87,-2008.981358662,-2021.00568612,-2032.860586148,-1868.6967016401 -gdb_87186,CC1CC1(C)OC(N)=O,3.52093,0.97893,0.93118,2.2923,76.07,-0.2555,0.0578,0.3133,1365.4216,0.16858,-440.325891,-440.315744,-440.314799,-440.36083,37.418,-1900.8734806331,-1912.280966744,-1923.542243258,-1766.2935079301 -gdb_87187,CC1CC1([NH3+])CC([O-])=O,3.62498,0.94028,0.848,6.4564,75.8,-0.2409,0.0327,0.2736,1408.8819,0.17022,-440.31351,-440.30395,-440.303006,-440.348099,35.681,-1893.1042917041,-1904.8801255981,-1916.142029621,-1758.304690851 -gdb_87188,CC1CC1(O)CC(C)=O,3.7816,0.90569,0.84009,3.21,79.93,-0.2389,-0.0231,0.2158,1476.7327,0.179187,-424.242573,-424.232328,-424.231384,-424.278065,37.696,-1997.1948571151,-2009.430027597,-2021.284927625,-1856.5845229221 -gdb_87189,CC1CC1(O)CC(N)=O,3.80731,0.93293,0.85289,4.5704,76.46,-0.2315,0.0199,0.2515,1418.0754,0.169239,-440.315273,-440.305268,-440.304323,-440.350435,37.131,-1894.2105900711,-1905.7071824601,-1916.9684589741,-1759.7705518751 -gdb_87190,CC1NC1(C)CC(C)=O,3.63049,0.87144,0.84896,3.7382,83.42,-0.2328,-0.0141,0.2187,1512.2246,0.190688,-404.354813,-404.343992,-404.343048,-404.391336,38.865,-2055.35552878,-2068.1178068221,-2080.565702855,-1908.6545922331 -gdb_87191,CC1NC1(C)CC(N)=O,3.39174,0.98456,0.86898,3.9411,79.82,-0.2338,0.0248,0.2585,1408.5008,0.181036,-420.428211,-420.417683,-420.416739,-420.463965,38.23,-1952.809263018,-1964.8662209441,-1976.721120972,-1812.003146017 -gdb_87192,CC1[NH2+]C1(C)CC([O-])=O,3.55135,0.96375,0.88509,6.1455,75.92,-0.2484,0.0243,0.2727,1377.9767,0.170024,-440.31242,-440.302861,-440.301917,-440.346932,35.341,-1892.420306894,-1904.1967682971,-1915.4586723201,-1757.5723878481 -gdb_87193,CC1OC1(C)CC(C)=O,3.27437,1.00232,0.87654,2.9172,79.85,-0.2386,-0.0119,0.2267,1407.8559,0.178433,-424.242286,-424.23172,-424.230776,-424.278242,37.972,-1997.014762032,-2009.048502125,-2020.903402153,-1856.6955920151 -gdb_87194,CC1OC1(C)CC(N)=O,3.58744,0.96243,0.88514,3.4947,75.97,-0.2382,0.0308,0.269,1383.1367,0.168581,-440.317062,-440.306855,-440.305911,-440.352683,37.172,-1895.3332036721,-1906.7030392431,-1917.964943266,-1761.1811921071 -gdb_87195,CN1CC1(C)CC(C)=O,3.53666,0.90066,0.85219,1.6093,83.69,-0.223,-0.0099,0.2131,1492.7644,0.190142,-404.345599,-404.334771,-404.333827,-404.382325,38.778,-2049.573660854,-2062.3315463331,-2074.779442366,-1903.000108634 -gdb_87196,CN1CC1(C)CC(N)=O,3.37904,0.97579,0.85872,2.3806,80.01,-0.2244,0.0319,0.2563,1416.7197,0.180428,-420.416616,-420.406034,-420.40509,-420.453019,38.192,-1945.533296163,-1957.556368603,-1969.411268631,-1805.134432503 -gdb_87197,NC(=O)CC1(O)CC1O,2.55138,1.33137,1.03312,5.3181,68.69,-0.2369,0.016,0.2529,1179.4146,0.146067,-476.237875,-476.228471,-476.227526,-476.272067,35.505,-1709.30941564,-1719.4054079411,-1729.480692445,-1587.375631814 -gdb_87198,[NH3+]C1(CC([O-])=O)CC1O,2.84988,1.04389,0.99943,5.0113,68.29,-0.2438,0.0287,0.2725,1260.159,0.147261,-476.237838,-476.228918,-476.227974,-476.271747,33.814,-1709.2861978071,-1719.6859044641,-1729.7618164771,-1587.1748289341 -gdb_87199,NC1CC1([NH3+])CC([O-])=O,3.74066,0.945,0.85877,6.9547,72.36,-0.239,0.0324,0.2714,1365.8061,0.159894,-456.359267,-456.350072,-456.349128,-456.393324,34.818,-1773.213049673,-1784.3287440991,-1794.997652117,-1644.456987999 -gdb_87200,[NH3+]C1CC1(O)CC([O-])=O,2.89651,1.06579,1.01234,5.7531,68.25,-0.2445,0.0269,0.2714,1250.3902,0.147571,-476.241359,-476.232542,-476.231598,-476.275228,33.516,-1711.4956569961,-1721.9599970801,-1732.0359090931,-1589.3591877631 -gdb_87201,CC1(CC1O)OC1CC1,3.29788,0.95845,0.93297,0.9932,79.77,-0.2354,0.0796,0.3151,1386.8347,0.179682,-424.180825,-424.171088,-424.170144,-424.215508,36.832,-1958.4474313831,-1971.001376437,-1982.8562764651,-1817.329442409 -gdb_87202,CC1(CC2CC2)CC1O,3.77819,0.84053,0.8033,1.1985,85.9,-0.2491,0.0797,0.3288,1542.0002,0.204364,-388.261281,-388.251284,-388.25034,-388.296356,38.031,-2145.2675283361,-2159.4360540471,-2172.476946085,-1991.2805847901 -gdb_87203,CC1(CC2CO2)CC1O,4.15636,0.84821,0.79602,2.6978,79.39,-0.2538,0.0786,0.3324,1489.3232,0.180329,-424.185336,-424.17556,-424.174615,-424.220226,36.321,-1961.2781244821,-1973.8075966851,-1985.6618692041,-1820.2900298711 -gdb_87204,CC1(CN2CC2)CC1O,3.87809,0.87728,0.83688,2.1169,83.24,-0.2312,0.0776,0.3088,1473.5906,0.192494,-404.295903,-404.286048,-404.285104,-404.330716,36.999,-2018.38897359,-2031.7574253261,-2044.205321359,-1870.614996653 -gdb_87205,CC1CC1(C)CC1CC1,3.87766,0.82513,0.77255,0.0493,93.69,-0.2527,0.088,0.3407,1630.5873,0.227894,-352.33899,-352.328674,-352.32773,-352.374214,39.301,-2330.3638580661,-2346.1099414031,-2360.336825451,-2163.3554752611 -gdb_87206,CC1CC1(C)CC1CO1,3.69182,0.87351,0.82163,1.6962,86.52,-0.2511,0.0857,0.3367,1527.716,0.203955,-388.261647,-388.251556,-388.250612,-388.296978,37.543,-2145.49719663,-2159.6067364951,-2172.647628533,-1991.6708953881 -gdb_87207,CC1CC1(C)CN1CC1,3.92057,0.8636,0.8048,1.0251,90.86,-0.2291,0.085,0.3141,1560.5432,0.216157,-368.372253,-368.362114,-368.36117,-368.407456,38.195,-2202.6325185891,-2217.6004907661,-2231.234378809,-2041.9883320621 -gdb_87208,CC1CC1(C)OC1CC1,3.90191,0.90373,0.8417,0.9486,87.21,-0.235,0.0925,0.3275,1504.6567,0.203254,-388.258557,-388.24851,-388.247565,-388.293481,38.107,-2143.55819382,-2157.6953440811,-2170.73560861,-1989.476496415 -gdb_87209,CC1CC1(O)CC1CC1,4.09635,0.85349,0.80355,1.3998,86.74,-0.2423,0.0818,0.3241,1551.2961,0.204359,-388.267338,-388.25738,-388.256436,-388.302115,38.036,-2149.068350349,-2163.2613489111,-2176.302240949,-1994.8944091211 -gdb_87210,CC1CC1(O)CC1CO1,4.03637,0.869,0.82599,2.7168,79.51,-0.2451,0.0678,0.3129,1485.8469,0.18024,-424.189267,-424.179506,-424.178562,-424.224199,36.307,-1963.744862361,-1976.283747199,-1988.138647227,-1822.783123128 -gdb_87211,CC1CC1(O)CN1CC1,4.14788,0.88581,0.83073,1.0029,83.73,-0.234,0.0811,0.3152,1492.8568,0.192597,-404.300639,-404.290824,-404.28988,-404.335539,36.927,-2021.3608562141,-2034.75440831,-2047.202304343,-1873.64147256 -gdb_87212,CC1NC1(C)CN1CC1,3.17216,0.97215,0.88153,2.1299,87.14,-0.231,0.0877,0.3187,1462.0852,0.204839,-384.418908,-384.408836,-384.407892,-384.454171,37.428,-2083.30477964,-2097.4256146671,-2110.466506705,-1929.07561762 -gdb_87213,CC1OC1(C)CC1CC1,4.15902,0.84151,0.78042,1.6134,86.65,-0.2517,0.0889,0.3406,1578.1175,0.203527,-388.270716,-388.260481,-388.259537,-388.306273,37.926,-2151.188075751,-2165.2072543201,-2178.248146358,-1997.503591543 -gdb_87214,CC1OC1(C)CC1CO1,4.27583,0.83572,0.77583,2.5725,79.1,-0.2577,0.0807,0.3383,1532.9412,0.1796,-424.19302,-424.18303,-424.182086,-424.228478,36.171,-1966.0999036381,-1978.4950889151,-1990.349988943,-1825.4682341391 -gdb_87215,CC1OC1(C)CN1CC1,2.99557,0.98239,0.90955,1.7924,82.98,-0.2374,0.0814,0.3189,1424.6817,0.191866,-404.304425,-404.294413,-404.293468,-404.339753,36.788,-2023.736605288,-2037.0065381111,-2049.453806635,-1876.285795486 -gdb_87216,CN1CC1(C)CC1CC1,2.74054,1.042,0.95806,1.1951,89.73,-0.2176,0.0856,0.3032,1413.6903,0.216099,-368.372995,-368.362833,-368.361888,-368.408259,38.342,-2203.098130267,-2218.0516697371,-2231.684930271,-2042.492221789 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-gdb_87373,CC1NC11C(C)OC1=N,2.20289,1.59594,1.08467,1.9347,78.15,-0.2522,0.0162,0.2683,1167.2275,0.158831,-419.191471,-419.182498,-419.181554,-419.224971,33.612,-1804.595402272,-1815.8510312051,-1826.519939223,-1675.745841757 -gdb_87374,CC1NC11C(C)OC1=O,2.21702,1.5905,1.08678,3.4616,73.03,-0.2664,-0.0013,0.2651,1147.9907,0.146869,-439.095066,-439.086268,-439.085323,-439.128465,32.522,-1756.371335622,-1766.8482258861,-1776.92351039,-1634.195960831 -gdb_87375,CC1NC11C(O)CC1=O,2.18224,1.63136,1.08619,2.3543,74.91,-0.2413,-0.0304,0.2109,1136.5581,0.145895,-439.065803,-439.056745,-439.055801,-439.099574,33.566,-1738.0085397551,-1748.322277679,-1758.398189692,-1616.066598312 -gdb_87376,CC1OC(=N)C11CC1O,2.14255,1.56402,1.12207,2.9966,74.38,-0.2533,0.0264,0.2796,1139.843,0.146352,-439.069169,-439.060275,-439.059331,-439.102679,33.27,-1740.120735049,-1750.5373844491,-1760.613296462,-1618.015013757 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-gdb_87381,CC1OC11C(C)NC1=N,2.20527,1.58007,1.09227,4.068,78.57,-0.2341,0.0169,0.251,1168.8196,0.157915,-419.18467,-419.175479,-419.174535,-419.218286,34.474,-1800.3277135631,-1811.446545534,-1822.115453552,-1671.550944092 -gdb_87382,CC1OC11C(C)NC1=O,2.21473,1.57562,1.07277,4.4362,73.51,-0.2429,0.0145,0.2573,1158.6853,0.145767,-439.090691,-439.081506,-439.080562,-439.124646,33.575,-1753.6259837471,-1763.860028028,-1773.935940041,-1631.7995039601 -gdb_87383,CC1OC11C(C)OC1=N,2.24999,1.58096,1.0817,3.3667,74.42,-0.2655,0.0056,0.271,1155.2077,0.145826,-439.070122,-439.061228,-439.060284,-439.103593,32.984,-1740.7187511261,-1751.1354005261,-1761.211312539,-1618.588556983 -gdb_87384,CC1OC11C(C)OC1=O,2.26579,1.57506,1.08141,4.6268,69.17,-0.2673,-0.012,0.2553,1136.8183,0.133847,-458.973423,-458.964675,-458.963731,-459.006843,31.931,-1692.3101968301,-1701.9299098001,-1711.412825808,-1576.8855638611 -gdb_87385,CC1OC11C(O)CC1=O,2.23443,1.60848,1.08173,3.7191,70.68,-0.2394,-0.0393,0.2001,1125.4253,0.132857,-458.944081,-458.9351,-458.934155,-458.977805,32.998,-1673.8978277521,-1683.3713311251,-1692.853619624,-1558.6639575191 -gdb_87386,CN1CC(=O)C11CC1O,2.22775,1.64085,1.11593,2.5512,74.55,-0.214,-0.0223,0.1917,1115.6487,0.145196,-439.047097,-439.038056,-439.037112,-439.08075,33.579,-1726.2703564011,-1736.594761978,-1746.670673991,-1604.254368896 -gdb_87387,CN1CC11C(O)CC1=O,2.22205,1.62938,1.1341,4.39,74.97,-0.2285,-0.0275,0.201,1116.0778,0.145264,-439.048993,-439.039961,-439.039017,-439.082789,33.489,-1727.460113465,-1737.790166623,-1747.866078636,-1605.533859747 -gdb_87388,OC1CC11C(O)CC1=O,2.24405,1.62418,1.11111,2.0482,70.4,-0.2413,-0.0307,0.2105,1093.1696,0.133962,-458.946441,-458.937711,-458.936766,-458.980594,32.584,-1675.3787489921,-1685.0097571241,-1694.492045623,-1560.4140801201 -gdb_87389,CC1CC(C)C11CC1O,2.05762,1.46432,1.0516,1.4835,85.85,-0.2415,0.0692,0.3107,1270.3416,0.204172,-388.269541,-388.259639,-388.258695,-388.304027,37.96,-2150.4507526761,-2164.6788917421,-2177.71978378,-1996.0942063291 -gdb_87390,CC1CC(O)C11CC1O,2.08152,1.48259,1.05293,1.2751,78.6,-0.2419,0.0653,0.3072,1219.4348,0.180895,-424.19592,-424.18634,-424.185396,-424.230039,36.621,-1967.9196797381,-1980.572143705,-1992.4270437331,-1826.447775688 -gdb_87391,CC1CC(O)C11CN1C,2.02441,1.53698,1.07138,2.6083,82.85,-0.2226,0.0707,0.2933,1236.2366,0.19271,-404.307131,-404.297415,-404.296471,-404.34122,37.002,-2025.4346446421,-2038.890320129,-2051.338216162,-1877.2063511891 -gdb_87392,CC1CC11C(C)CC1C,2.01426,1.42822,1.16081,0.0193,92.82,-0.2518,0.0791,0.3309,1277.9137,0.227873,-352.343705,-352.333534,-352.33259,-352.37851,39.154,-2333.322563001,-2349.1596351431,-2363.386519191,-2166.0512539251 -gdb_87393,CC1CC11C(C)CC1O,1.89171,1.57443,1.10112,1.5487,85.95,-0.2489,0.0732,0.3221,1246.1145,0.204772,-388.271188,-388.261454,-388.26051,-388.305265,37.767,-2151.4842599991,-2165.8178205771,-2178.858712615,-1996.8710624711 -gdb_87394,CC1CC11C(C)OC1C,2.04472,1.47837,1.15122,1.688,85.88,-0.2364,0.0803,0.3167,1237.0242,0.203765,-388.273116,-388.263172,-388.262227,-388.307639,37.666,-2152.6940973511,-2166.8958810391,-2179.936145568,-1998.3607688371 -gdb_87395,CC1CC11C(O)CC1O,1.9833,1.58511,1.13431,1.8192,79.28,-0.2509,0.0628,0.3137,1183.3973,0.181123,-424.197187,-424.187619,-424.186675,-424.231233,36.635,-1968.7147336411,-1981.374727716,-1993.229627744,-1827.197021434 -gdb_87396,CC1NC11C(C)CC1O,1.9234,1.58252,1.09116,1.3926,82.49,-0.2363,0.0691,0.3054,1229.8764,0.193579,-404.317526,-404.307955,-404.30701,-404.351409,36.907,-2031.957600697,-2045.5042649891,-2057.951533513,-1883.60004039 -gdb_87397,CC1NC11C(C)OC1C,2.06662,1.48964,1.13675,1.8328,82.48,-0.2387,0.0703,0.3091,1223.3369,0.192511,-404.318434,-404.308651,-404.307707,-404.352775,36.829,-2032.5273788691,-2045.9410112531,-2058.388907286,-1884.457217684 -gdb_87398,CC1NC11C(O)CC1O,1.98294,1.60207,1.11931,0.4353,75.36,-0.2349,0.0579,0.2928,1169.9179,0.169771,-440.242926,-440.233448,-440.232503,-440.276963,35.822,-1848.8121964481,-1860.63948608,-1871.900762594,-1713.666210627 -gdb_87399,CC1OC(C)C11CC1O,2.19591,1.42851,1.10143,2.7879,78.95,-0.2371,0.0722,0.3093,1213.4817,0.180212,-424.196506,-424.186816,-424.185871,-424.230859,36.411,-1968.2874000121,-1980.8708379891,-1992.725110508,-1826.9623330681 -gdb_87400,CC1OC(C)C11CN1C,2.15328,1.47145,1.11265,1.6434,82.99,-0.2316,0.0789,0.3105,1231.7595,0.191979,-404.309109,-404.299282,-404.298338,-404.343505,36.744,-2026.675857444,-2040.061879432,-2052.509775465,-1878.640209254 -gdb_87401,CC1OC11C(C)CC1C,1.94598,1.5554,1.07235,1.6859,85.95,-0.2474,0.074,0.3214,1270.5389,0.203837,-388.277426,-388.267515,-388.266571,-388.311777,37.704,-2155.398661141,-2169.621152626,-2182.662044664,-2000.957401079 -gdb_87402,CC1OC11C(C)CC1O,1.95697,1.59917,1.0915,1.9425,79.12,-0.2465,0.0609,0.3074,1212.9626,0.180294,-424.201469,-424.19176,-424.190816,-424.235628,36.561,-1971.401727179,-1983.9732424851,-1995.828142513,-1829.9549234891 -gdb_87403,CC1OC11C(C)OC1C,2.09909,1.49268,1.12346,1.9552,78.74,-0.2474,0.0759,0.3233,1212.7418,0.179632,-424.203538,-424.193773,-424.192829,-424.237966,36.221,-1972.7000433001,-1985.2364181021,-1997.09131813,-1831.422039531 -gdb_87404,CC1OC11C(O)CC1O,2.02249,1.60976,1.1132,2.5833,71.86,-0.2452,0.05,0.2952,1155.8353,0.157002,-460.126635,-460.117303,-460.116359,-460.160404,35.176,-1788.1094858241,-1799.139839026,-1809.808747044,-1659.532891724 -gdb_87405,CN1CC(O)C11CC1O,2.32594,1.50773,1.07473,1.4681,76.28,-0.2,0.0674,0.2674,1170.8036,0.168981,-440.225263,-440.215766,-440.214822,-440.259282,35.842,-1837.728504981,-1849.543871942,-1860.805775965,-1702.571223998 -gdb_87406,CN1CC11C(O)CC1O,2.30572,1.5108,1.33998,1.7688,75.47,-0.2351,0.064,0.2991,1086.556,0.170285,-440.232753,-440.223765,-440.22282,-440.265992,34.729,-1842.428547391,-1854.5633164331,-1865.824592947,-1706.781809388 -gdb_87407,OC1CC11C(O)CC1O,2.32879,1.43094,1.27508,2.2841,72.37,-0.2419,0.067,0.309,1098.452,0.157735,-460.115542,-460.106496,-460.105552,-460.148929,34.884,-1781.1485284871,-1792.358349263,-1803.027257281,-1652.332225949 -gdb_87408,CC1CC11C2C3C1CN23,3.74718,1.35775,1.21422,1.8546,82.62,-0.2303,0.0865,0.3167,1098.97,0.1717,-365.926261,-365.918629,-365.917684,-365.95808,30.889,-1923.4537644891,-1936.4406907531,-1947.701967267,-1787.4280110501 -gdb_87409,CC1CC11C2C3CC1C23,3.29423,1.37318,1.30004,0.2676,86.26,-0.2331,0.098,0.3311,1099.791,0.183378,-349.888727,-349.88098,-349.880036,-349.920625,31.768,-2048.5050130271,-2062.3089560091,-2074.163856037,-1906.151458832 -gdb_87410,CC1CC11C2C3CC1N23,3.39135,1.36715,1.29654,1.8172,82.36,-0.2286,0.0819,0.3105,1084.06,0.171986,-365.938107,-365.930449,-365.929505,-365.97002,30.785,-1930.8872361031,-1943.8578471331,-1955.119751156,-1794.9204685101 -gdb_87411,CC1CC11C2C3CN1C23,3.38554,1.41717,1.34081,1.5999,82.65,-0.2207,0.0912,0.3118,1060.3154,0.171511,-365.91928,-365.911651,-365.910707,-365.951066,31.008,-1919.0731241601,-1932.0619329511,-1943.323836974,-1783.0266629241 -gdb_87412,CC1CC11C2C3OC1C23,3.42154,1.38505,1.31135,1.628,78.75,-0.2276,0.0809,0.3085,1059.0655,0.159003,-385.800232,-385.792671,-385.791727,-385.832086,30.421,-1856.6403712231,-1868.7832978821,-1879.4522059,-1727.3741447321 -gdb_87413,CC1CC11C2CC3C2N13,3.35188,1.505,1.28333,1.6238,82.48,-0.2358,0.0792,0.315,1056.9623,0.171632,-365.929805,-365.922175,-365.921231,-365.961599,30.917,-1925.677656385,-1938.6658376671,-1949.92774169,-1789.6362152211 -gdb_87414,CC1NC11C2C3C1CN23,3.90688,1.35116,1.21766,2.7471,79.04,-0.2312,0.0749,0.3062,1080.3947,0.160389,-381.972265,-381.964778,-381.963834,-382.004,30.054,-1803.717517181,-1815.9062519971,-1826.575160015,-1674.0164269531 -gdb_87415,CC1NC11C2C3CC1N23,3.55696,1.34198,1.28997,2.575,78.84,-0.2327,0.0748,0.3074,1071.9468,0.160592,-381.981291,-381.97377,-381.972825,-382.013123,30.003,-1809.381413415,-1821.5488129251,-1832.217093434,-1679.74119156 -gdb_87416,CC1NC11C2C3OC1C23,3.58896,1.3569,1.30234,0.6998,75.11,-0.2262,0.068,0.2943,1047.7662,0.147717,-401.842926,-401.835528,-401.834583,-401.874655,29.586,-1734.827069125,-1746.1830994981,-1756.258384002,-1611.8597779761 -gdb_87417,CC1OC11C2C3C1CN23,4.01657,1.35723,1.22972,2.6241,75.25,-0.2416,0.0842,0.3259,1059.8551,0.147812,-401.859376,-401.852017,-401.851073,-401.891009,29.268,-1745.1495921751,-1756.530095399,-1766.606007412,-1622.122060162 -gdb_87418,CC1OC11C2C3CC1C23,3.58967,1.32989,1.29457,1.7632,78.82,-0.2416,0.0987,0.3403,1074.8437,0.1592,-385.818666,-385.811109,-385.810165,-385.850502,30.333,-1868.2078721291,-1880.353308824,-1891.022216842,-1738.930350476 -gdb_87419,CC1OC11C2C3CC1N23,3.69842,1.32804,1.29435,3.1356,75.1,-0.2409,0.0739,0.3148,1057.6908,0.147845,-401.865823,-401.858402,-401.857458,-401.897581,29.304,-1749.195142698,-1760.5367403641,-1770.612652377,-1626.24604931 -gdb_87420,CC1OC11C2C3OC1C23,3.74358,1.33776,1.30279,1.1804,71.27,-0.2298,0.0711,0.3009,1035.194,0.134958,-421.727952,-421.720642,-421.719698,-421.759635,28.905,-1674.9507878541,-1685.473486275,-1694.956402283,-1558.6921954241 -gdb_87421,CN1CC11C2C3C1CN23,3.84293,1.41516,1.262,0.8383,79.3,-0.217,0.0821,0.2991,1050.3745,0.159978,-381.958801,-381.951364,-381.95042,-381.990397,29.929,-1795.268736005,-1807.4888462711,-1818.157754289,-1665.480422026 -gdb_87422,CN1CC11C2C3CC1C23,3.37991,1.44299,1.3657,1.3417,82.89,-0.2205,0.0977,0.3181,1045.1535,0.171754,-365.925703,-365.918124,-365.91718,-365.957433,30.77,-1923.103614467,-1936.123798708,-1947.385702731,-1787.022012727 -gdb_87423,CN1CC11C2C3CC1N23,3.46886,1.4405,1.36409,1.4468,79.02,-0.2292,0.0766,0.3058,1028.397,0.160386,-381.973831,-381.966354,-381.96541,-382.00556,29.763,-1804.7001962751,-1816.8952061811,-1827.564114199,-1674.995340993 -gdb_87424,CN1CC11C2C3OC1C23,3.51242,1.45429,1.37286,2.6419,75.42,-0.2247,0.0806,0.3053,1007.1273,0.147402,-401.835454,-401.828103,-401.827159,-401.867067,29.386,-1730.1383218771,-1741.5238451731,-1751.599757186,-1607.0982396841 -gdb_87425,OC1CC11C2C3C1CN23,3.82591,1.38251,1.23393,2.6758,75.56,-0.2297,0.0758,0.3055,1040.1714,0.148127,-401.847704,-401.840391,-401.839447,-401.879223,29.613,-1737.8253071271,-1749.2346757651,-1759.310587778,-1614.7262390881 -gdb_87426,OC1CC11C2C3CC1C23,3.38962,1.38114,1.31366,1.6415,78.79,-0.2312,0.0794,0.3106,1046.3411,0.159856,-385.80961,-385.802148,-385.801204,-385.841282,30.492,-1862.5251506251,-1874.730200675,-1885.399108693,-1733.1447174961 -gdb_87427,OC1CC11C2C3CC1N23,3.49706,1.372,1.30767,2.0618,75.02,-0.2284,0.0705,0.2989,1031.8073,0.148472,-401.858289,-401.850934,-401.84999,-401.889956,29.483,-1744.4674898921,-1755.8505031521,-1765.926415165,-1621.4612931851 -gdb_87428,OC1CC11C2C3CN1C23,3.49061,1.41929,1.35078,2.1455,75.25,-0.2232,0.0694,0.2926,1009.7442,0.147924,-401.839201,-401.831861,-401.830917,-401.870749,29.75,-1732.4895981001,-1743.882023995,-1753.957936008,-1609.408727822 -gdb_87429,OC1CC11C2C3OC1C23,3.5158,1.40144,1.33096,2.3327,71.72,-0.2285,0.0671,0.2957,1004.7572,0.135537,-421.720095,-421.712885,-421.711941,-421.751612,29.073,-1670.0204496411,-1680.6058989621,-1690.08881497,-1553.6576907171 -gdb_87430,OC1CC11C2CC3C2N13,3.40552,1.51796,1.29534,2.3792,75.03,-0.2307,0.0564,0.2871,1005.7548,0.147518,-401.847645,-401.839964,-401.83902,-401.87992,30.047,-1737.7882840961,-1748.966729422,-1759.042641435,-1615.1636128611 -gdb_87431,CC1CC11C2C3CC2C13,4.12075,1.21598,1.10853,0.1025,88.15,-0.249,0.0971,0.3461,1188.8626,0.182855,-349.86211,-349.854343,-349.853399,-349.894113,31.611,-2031.802605974,-2045.593998776,-2057.448898804,-1889.5149402241 -gdb_87432,CC1CC11C2C3CC2N13,4.25884,1.24777,1.13919,1.6063,84.54,-0.2319,0.0896,0.3215,1150.6057,0.170996,-365.896892,-365.889205,-365.888261,-365.928815,30.953,-1905.024452668,-1917.9768659371,-1929.23876996,-1769.0639601651 -gdb_87433,CC1CC11C2C3CN2C13,4.20988,1.23161,1.12253,1.7651,84.75,-0.2235,0.0835,0.307,1161.5704,0.171119,-365.891818,-365.884143,-365.883199,-365.92377,30.865,-1901.8404720021,-1914.8004153791,-1926.062319402,-1765.8981772601 -gdb_87434,CC1CC11C2C3OC2C13,4.24537,1.20702,1.10357,1.9235,79.56,-0.2305,0.0849,0.3155,1149.5614,0.158412,-385.773624,-385.766052,-385.765108,-385.805517,30.44,-1839.943611751,-1852.0796358111,-1862.748543829,-1710.7018581111 -gdb_87435,CC1NC11C2C3CN2C13,4.45406,1.21533,1.12071,2.6526,81.17,-0.226,0.0782,0.3042,1146.7273,0.159814,-381.936348,-381.928827,-381.927883,-381.96819,30.039,-1781.179276428,-1793.3466759381,-1804.015583956,-1651.545329663 -gdb_87436,CC1NC11C2C3OC2C13,4.50447,1.18999,1.10138,2.0134,75.93,-0.2301,0.075,0.3051,1134.6632,0.147162,-401.818644,-401.811223,-401.810279,-401.85044,29.606,-1719.589895587,-1730.931493253,-1741.007405266,-1596.664647541 -gdb_87437,CC1OC11C2C3CC2C13,4.53728,1.19514,1.11429,1.7977,80.51,-0.2508,0.0994,0.3503,1155.3234,0.159084,-385.794609,-385.787131,-385.786186,-385.826393,29.963,-1853.111888116,-1865.306898022,-1875.975178531,-1723.801735995 -gdb_87438,CC1OC11C2C3CN2C13,4.61243,1.21431,1.12989,3.3378,77.17,-0.233,0.0703,0.3033,1127.2101,0.147198,-401.821137,-401.813742,-401.812798,-401.85287,29.262,-1721.1542755241,-1732.512188424,-1742.588100437,-1598.189494411 -gdb_87439,CC1OC11C2C3OC2C13,4.70663,1.18428,1.10763,2.0592,72.02,-0.2346,0.081,0.3156,1117.0208,0.134513,-421.704494,-421.697192,-421.696248,-421.736189,28.854,-1660.2306817321,-1670.758400225,-1680.2413162331,-1543.9796194101 -gdb_87440,CN1CC11C2C3CC2C13,4.25106,1.26941,1.15502,1.1543,84.64,-0.2204,0.0964,0.3168,1133.6232,0.171296,-365.897315,-365.889761,-365.888816,-365.929079,30.567,-1905.289888975,-1918.3257609411,-1929.587037455,-1769.229622541 -gdb_87441,CN1CC11C2C3CN2C13,4.3387,1.28644,1.16975,1.5161,81.19,-0.2254,0.0745,0.3,1106.8879,0.159476,-381.925391,-381.917908,-381.916964,-381.957133,29.861,-1774.303660315,-1786.4949051671,-1797.163813185,-1644.60696265 -gdb_87442,CN1CC11C2C3OC2C13,4.38115,1.26098,1.1506,1.806,76.11,-0.2254,0.0812,0.3065,1094.2337,0.146825,-401.807914,-401.800558,-401.799614,-401.839554,29.411,-1712.856724017,-1724.2391097681,-1734.315021781,-1589.8335845671 -gdb_87443,OC1CC11C2C3CC2C13,4.26114,1.21784,1.11387,1.5372,80.67,-0.2387,0.0743,0.313,1135.6389,0.159352,-385.78253,-385.775055,-385.774111,-385.814295,30.328,-1845.5322069051,-1857.7290993381,-1868.398007356,-1716.2101321131 -gdb_87444,OC1CC11C2C3CC2N13,4.35423,1.24629,1.13939,2.5175,77.03,-0.2351,0.0609,0.296,1101.1504,0.14686,-401.814286,-401.806547,-401.805603,-401.846677,30.105,-1716.855211365,-1727.9972611691,-1738.073173182,-1594.3033311741 -gdb_87445,OC1CC11C2C3CN2C13,4.3227,1.22584,1.12059,0.7315,77.28,-0.2254,0.065,0.2903,1114.2575,0.147093,-401.809616,-401.801929,-401.800985,-401.841912,29.957,-1713.9247443351,-1725.099424607,-1735.17533662,-1591.3132507891 -gdb_87446,OC1CC11C2C3OC2C13,4.34394,1.20736,1.10543,1.2212,72.18,-0.2365,0.0628,0.2994,1098.8009,0.13436,-421.691763,-421.684153,-421.683208,-421.724095,29.545,-1652.2418646531,-1662.5763103741,-1672.058598873,-1536.390525564 -gdb_87447,CC12CC(C1)C21CC1O,2.49331,1.50502,1.29552,1.5084,83.44,-0.2303,0.0641,0.2944,1102.1261,0.181611,-387.017019,-387.008215,-387.007271,-387.049991,34.627,-1992.3335448921,-2005.4735833521,-2017.32848338,-1850.3979116911 -gdb_87448,CC12CC(O1)C21CC1O,2.596,1.50015,1.32036,2.2878,76.5,-0.2263,0.0696,0.2959,1061.3668,0.157184,-422.933268,-422.924722,-422.923778,-422.965986,33.392,-1803.4458057841,-1814.970008569,-1825.6389165871,-1674.465723397 -gdb_87449,CC12CN(C1)C21CC1O,2.50724,1.56266,1.32131,1.6943,80.13,-0.2289,0.0668,0.2957,1071.2138,0.170105,-403.046826,-403.038286,-403.037342,-403.079473,33.663,-1862.433534311,-1874.8500548941,-1886.111958917,-1726.671334652 -gdb_87450,CC1CC11C2CC1(C)C2,2.66666,1.34676,1.22917,0.2395,91.1,-0.2548,0.0899,0.3447,1195.4929,0.205377,-351.098955,-351.090007,-351.089063,-351.131952,35.647,-2180.082355165,-2194.9097653261,-2207.950657364,-2025.0474715891 -gdb_87451,CC1CC11C2CC1(C)O2,2.82853,1.32767,1.20761,1.9241,83.67,-0.226,0.0851,0.311,1169.256,0.180638,-387.012148,-387.003248,-387.002304,-387.045235,34.725,-1989.2769485531,-2002.3567461491,-2014.211646177,-1847.4134788871 -gdb_87452,CC1CC11C2CC1(O)C2,2.73247,1.3629,1.24558,1.2385,83.77,-0.2499,0.0784,0.3282,1144.1776,0.18189,-387.026237,-387.017582,-387.016637,-387.058983,34.445,-1998.117922854,-2011.3514601551,-2023.205732674,-1856.0404726191 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-gdb_87457,CC1NC11C2CC1(O)C2,2.80725,1.36502,1.24069,1.9916,80.05,-0.2336,0.07,0.3036,1126.6051,0.170682,-403.072454,-403.063928,-403.062984,-403.10513,33.612,-1878.515334963,-1890.940640672,-1902.202544695,-1742.771333065 -gdb_87458,CC1OC11C2CC1(C)C2,2.80917,1.35444,1.22099,1.6962,83.63,-0.2482,0.097,0.3452,1161.9481,0.181379,-387.031862,-387.023102,-387.022158,-387.064808,34.158,-2001.647660979,-2014.815309835,-2026.670209863,-1859.695712544 -gdb_87459,CC1OC11C2CC1(C)O2,2.98492,1.333,1.20259,3.1788,76.42,-0.2374,0.0829,0.3203,1136.3016,0.156555,-422.942004,-422.933317,-422.932373,-422.974995,33.199,-1808.9277244081,-1820.363448424,-1831.032356442,-1680.118951978 -gdb_87460,CC1OC11C2CC1(O)C2,2.88472,1.36151,1.23707,2.4175,76.3,-0.2499,0.0742,0.3241,1112.9694,0.157894,-422.957217,-422.94878,-422.947835,-422.989834,32.939,-1818.4740188251,-1830.0666200911,-1840.7349006,-1689.4305580291 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-gdb_87497,CC1OC11C2NC1C2O,2.97447,1.42655,1.15676,1.5193,72.66,-0.2473,0.069,0.3162,1101.2466,0.147105,-438.986527,-438.978502,-438.977557,-439.018832,31.469,-1688.2621362711,-1699.2240909921,-1709.299375496,-1565.4002666341 -gdb_87498,CC1OC11C2OC1C2C,2.96164,1.38378,1.12995,0.3609,76.34,-0.246,0.0712,0.3172,1150.07,0.157191,-422.934036,-422.925537,-422.924593,-422.966848,32.644,-1803.927732696,-1815.4814284041,-1826.150336422,-1675.0066361551 -gdb_87499,CC1OC11C2OC1C2O,3.00346,1.41469,1.14867,2.1237,68.75,-0.254,0.0537,0.3078,1091.5069,0.133975,-458.862172,-458.854142,-458.853198,-458.89456,31.085,-1622.4991930711,-1632.569457503,-1642.052373511,-1506.426970814 -gdb_87500,CN1C2CC1C21CC1O,3.02332,1.3714,1.13325,0.8852,80.45,-0.2079,0.0648,0.2727,1139.1292,0.169915,-403.034807,-403.026313,-403.025368,-403.067496,33.435,-1854.89150364,-1867.3368896371,-1878.598166151,-1719.155659359 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-gdb_87653,CN1C(=O)CC11CC1O,2.9054,1.30189,1.06197,4.8274,74.71,-0.2258,0.0402,0.266,1160.7773,0.146152,-439.081582,-439.072489,-439.071545,-439.115412,33.41,-1747.9100042661,-1758.201779375,-1768.277691388,-1626.005085854 -gdb_87654,CN1CC11CC(=O)C1O,2.60582,1.34446,1.14651,4.4246,73.25,-0.2297,-0.0293,0.2004,1135.9083,0.145558,-439.049167,-439.040385,-439.039441,-439.082605,33.117,-1727.5693000311,-1738.0562304391,-1748.132142452,-1605.418398091 -gdb_87655,NC1C(=N)OC11CC1O,2.91366,1.24559,1.06731,4.5575,71.16,-0.2462,0.0209,0.2671,1161.4427,0.135104,-455.104265,-455.095522,-455.094578,-455.137627,33.05,-1613.539619569,-1623.161842575,-1632.644758583,-1497.718400912 -gdb_87656,NC1C(=O)OC11CC1O,2.91056,1.24652,1.06754,5.5963,65.87,-0.2521,0.0031,0.2552,1141.0891,0.123182,-475.008557,-474.999995,-474.999051,-475.041774,32.002,-1565.752926692,-1574.600176083,-1583.490096086,-1456.578283363 -gdb_87657,OC1CC11CC(=O)C1O,2.59332,1.29445,1.10591,3.3734,69.63,-0.2429,-0.0285,0.2144,1140.4721,0.133238,-458.937965,-458.92892,-458.927976,-458.971945,33.316,-1670.0599827081,-1679.4933255051,-1688.9762415131,-1554.9867547791 -gdb_87658,OC1CC11NC(=N)C1O,2.73798,1.29973,1.12177,3.3982,71.24,-0.2323,0.0199,0.2522,1132.4434,0.134529,-455.10122,-455.092149,-455.091205,-455.135212,33.472,-1611.6288546641,-1621.0452547181,-1630.5281707261,-1496.2029666771 -gdb_87659,OC1CC11NC(=O)C1O,2.7968,1.27562,1.10557,3.678,66.4,-0.2454,0.014,0.2593,1123.471,0.122215,-475.004443,-474.995409,-474.994465,-475.038624,32.694,-1563.171354666,-1571.722419809,-1580.612339812,-1454.6016300131 -gdb_87660,OC1CC11OC(=N)C1O,2.66615,1.33139,1.12238,1.0131,67.17,-0.2568,-0.003,0.2538,1114.218,0.122362,-474.982175,-474.973514,-474.97257,-475.015536,32.195,-1549.1979842541,-1557.983110254,-1566.873030257,-1440.113702221 -gdb_87661,OC1CC11OC(=O)C1O,2.72048,1.32981,1.12747,3.0405,62.16,-0.2635,-0.0149,0.2486,1092.47,0.109975,-494.88399,-494.875279,-494.874335,-494.91756,31.396,-1499.8569515841,-1507.72214939,-1516.019073388,-1397.641383065 -gdb_87662,CC1CC11CC(=O)C=C1,3.41044,1.13046,0.97462,4.0018,85.14,-0.2326,-0.041,0.1917,1256.5224,0.159342,-385.92183,-385.913523,-385.912578,-385.954805,32.147,-1932.9442106051,-1944.6190155501,-1955.287296059,-1804.3814217031 -gdb_87663,CC1CC11NC(=O)C=C1,3.37654,1.20265,1.02309,4.6864,81.79,-0.2296,-0.0263,0.2033,1200.3874,0.14792,-401.987439,-401.979053,-401.978109,-402.02043,32.021,-1825.510277242,-1836.2463287231,-1846.322240736,-1703.334902451 -gdb_87664,CC1CC11OC(=N)C=C1,3.2737,1.28758,1.06988,4.0641,84.32,-0.2254,-0.0313,0.194,1169.4236,0.147909,-401.962037,-401.953962,-401.953018,-401.994588,31.327,-1809.5702936241,-1820.501500404,-1830.577412417,-1687.1188148731 -gdb_87665,CC1CC11OC(=O)C=C1,3.2993,1.28323,1.06906,4.8243,78.17,-0.252,-0.0424,0.2096,1148.6518,0.135825,-421.868106,-421.860201,-421.859257,-421.900547,30.289,-1762.8986842401,-1773.0480148061,-1782.5309308141,-1647.115743632 -gdb_87666,CC1NC11CC(=O)C=C1,3.55709,1.12832,0.9693,4.0649,82.21,-0.2358,-0.05,0.1858,1238.9469,0.147862,-401.965643,-401.957451,-401.956507,-401.998591,31.363,-1811.833091078,-1822.6908793051,-1832.766791318,-1689.6307334 -gdb_87667,CC1OC11CC(=O)C=C1,3.63593,1.13548,0.9683,3.185,77.29,-0.2443,-0.0562,0.1881,1220.7449,0.135031,-421.848917,-421.840811,-421.839867,-421.881787,30.704,-1750.857414039,-1760.8806152961,-1770.363531304,-1635.343674792 -gdb_87668,CN1CC11CC(=O)C=C1,3.58673,1.15204,0.99925,3.0121,81.31,-0.2384,-0.0483,0.1902,1212.8347,0.147496,-401.953065,-401.944945,-401.944001,-401.985822,31.205,-1803.940282876,-1814.8432517511,-1824.919163764,-1681.618070979 -gdb_87669,OC1CC11CC(=O)C=C1,3.4676,1.15596,0.98991,5.0422,77.64,-0.2324,-0.0423,0.1901,1193.7736,0.135572,-421.843044,-421.83498,-421.834036,-421.875807,30.985,-1747.1720536821,-1757.221610317,-1766.7045263251,-1631.5911709721 -gdb_87670,OC1CC11NC(=O)C=C1,3.37083,1.26645,1.04325,5.7409,74.39,-0.2309,-0.0294,0.2016,1129.8467,0.124713,-437.908177,-437.900385,-437.899441,-437.940359,30.349,-1639.4394260351,-1648.770484865,-1657.660404868,-1529.871334563 -gdb_87671,OC1CC11OC(=N)C=C1,3.30104,1.33251,1.09254,4.0604,76.74,-0.2335,-0.0413,0.1922,1102.8173,0.124231,-437.882277,-437.874554,-437.87361,-437.914452,30.049,-1623.1869429351,-1632.561299886,-1641.451219889,-1513.6144589 -gdb_87672,OC1CC11OC(=O)C=C1,3.33359,1.32272,1.08947,4.1735,70.81,-0.2549,-0.053,0.2019,1084.3402,0.112061,-457.787792,-457.780204,-457.779259,-457.819901,29.08,-1576.1676935651,-1584.738211487,-1593.034507976,-1473.291358069 -gdb_87673,CC1(C)CC2(CC2O)C1,3.05768,1.08884,0.97301,1.3515,86.44,-0.2313,0.0754,0.3067,1345.1284,0.203234,-388.268218,-388.258038,-388.257094,-388.303361,38.611,-2149.6205582691,-2163.6742498331,-2176.715141871,-1995.6762853351 -gdb_87674,CC1(C)CC2(CC2O)O1,3.27582,1.10324,0.99347,1.1734,79.65,-0.2214,0.0725,0.2939,1298.1817,0.179434,-424.199827,-424.190166,-424.189222,-424.23413,37.058,-1970.3713574011,-1982.9729931391,-1994.827893167,-1829.0149150071 -gdb_87675,CC1(O)CC2(CC2O)C1,3.13324,1.11063,0.98647,1.3158,79.54,-0.243,0.072,0.315,1281.6775,0.180092,-424.198406,-424.188857,-424.187913,-424.232327,37.183,-1969.479667112,-1982.151583858,-1994.006483886,-1827.88351628 -gdb_87676,CC1CC11CC(C)(C)C1,3.01983,1.07257,0.95969,0.1209,93.8,-0.2538,0.0815,0.3353,1408.0843,0.227242,-352.347986,-352.337859,-352.336915,-352.382644,39.532,-2336.00892903,-2351.8736115681,-2366.100495616,-2168.6453761311 -gdb_87677,CC1CC11CC(C)(C)O1,3.23308,1.08303,0.97739,1.479,86.7,-0.2177,0.0855,0.3033,1363.802,0.202994,-388.278767,-388.268788,-388.267844,-388.313424,38.306,-2156.2401507101,-2170.4199715831,-2183.460863621,-2001.9909084021 -gdb_87678,CC1CC11CC(C)(O)C1,3.3079,1.01388,0.93349,1.2673,86.75,-0.2454,0.0748,0.3202,1394.3496,0.203591,-388.276175,-388.266289,-388.265344,-388.310478,38.447,-2154.6136473821,-2168.8518265921,-2181.892091121,-2000.1422668881 -gdb_87679,CC1NC11CC(C)(O)C1,3.45339,1.00463,0.93413,2.0233,83.25,-0.2351,0.0714,0.3065,1377.0194,0.192162,-404.320835,-404.311068,-404.310124,-404.355183,37.695,-2034.034027978,-2047.457700506,-2059.905596539,-1885.968259356 -gdb_87680,CC1OC11CC(C)(C)C1,3.21526,1.05352,0.95877,1.8258,86.39,-0.2526,0.0777,0.3303,1376.3028,0.203106,-388.279823,-388.269945,-388.269001,-388.314115,38.095,-2156.9028002141,-2171.145999496,-2184.186891534,-2002.424517121 -gdb_87681,CC1OC11CC(C)(O)C1,3.34465,1.05742,0.96473,1.8335,79.52,-0.2519,0.0656,0.3174,1331.0578,0.179338,-424.206859,-424.1972,-424.196256,-424.241097,37.02,-1974.7840006891,-1987.3868914451,-1999.241791473,-1833.3867702101 -gdb_87682,CN1CC11CC(C)(O)C1,3.38962,1.04623,0.9604,1.4854,83.45,-0.2231,0.0716,0.2948,1343.1562,0.191863,-404.310693,-404.301012,-404.300068,-404.344714,37.489,-2027.6698317001,-2041.1474700021,-2053.595366035,-1879.398867635 -gdb_87683,CC1CC11CC(C)C1=O,2.64294,1.2037,1.015,2.8339,85.26,-0.2294,-0.0148,0.2146,1298.2712,0.180926,-387.100496,-387.090901,-387.089957,-387.13517,35.524,-2044.7161136851,-2057.3597925261,-2069.214692554,-1903.8485008021 -gdb_87684,CC1CC11CC(O)C1=O,2.78193,1.18028,1.00554,2.1707,78.01,-0.2307,-0.0273,0.2034,1256.5283,0.157088,-423.020627,-423.011141,-423.010197,-423.055433,34.431,-1858.2643645151,-1869.1987088401,-1879.867616858,-1730.5945209201 -gdb_87685,CC1CC11CN(C)C1=O,3.03031,1.1523,0.97174,3.5301,83.18,-0.2377,0.0372,0.275,1306.7242,0.170228,-403.163753,-403.154226,-403.153282,-403.198292,34.322,-1935.806279154,-1947.6034483541,-1958.865352377,-1801.231326523 -gdb_87686,CC1CC11NC(C)C1=O,2.59537,1.25937,1.04501,2.4612,81.98,-0.2287,-0.0204,0.2083,1255.6877,0.169312,-403.139384,-403.129895,-403.128951,-403.17388,34.991,-1920.514512333,-1932.335526875,-1943.597430898,-1785.912576815 -gdb_87687,CC1CC11OC(C)C1=O,2.54766,1.3231,1.06768,1.4425,78.45,-0.2414,-0.0268,0.2146,1217.5866,0.156503,-423.02085,-423.011491,-423.010547,-423.055168,34.186,-1858.4042990221,-1869.41833699,-1880.087245008,-1730.428231035 -gdb_87688,CC1CC2(CC2O)C1=O,2.64253,1.23976,1.033,2.69,78.02,-0.2312,-0.0176,0.2136,1233.3586,0.157142,-423.020878,-423.011515,-423.010571,-423.055407,34.373,-1858.4218692741,-1869.4333972061,-1880.1023052241,-1730.5782056861 -gdb_87689,CC1CC2(CN2C)C1=O,2.81617,1.20531,1.01576,3.7361,82.15,-0.2261,-0.025,0.2011,1272.2243,0.169016,-403.128218,-403.118829,-403.117885,-403.162569,34.614,-1913.507746839,-1925.3915122811,-1936.653416304,-1778.8148225161 -gdb_87690,CC1NC11CC(C)C1=O,2.59819,1.2449,1.03334,2.0269,81.95,-0.238,-0.0279,0.21,1261.7832,0.169594,-403.143478,-403.134046,-403.133102,-403.178013,34.663,-1923.0835341791,-1934.9403167341,-1946.202220757,-1788.5060715121 -gdb_87691,CC1NC11CC(O)C1=O,2.67531,1.23937,1.02956,0.6312,74.99,-0.2354,-0.0405,0.1949,1216.8683,0.14586,-439.06261,-439.053371,-439.052427,-439.097223,33.512,-1736.0049035181,-1746.2050623131,-1756.280974326,-1614.591324653 -gdb_87692,CC1NC11CN(C)C1=O,3.14797,1.14887,0.96554,2.7197,79.79,-0.2435,0.0244,0.2679,1290.2295,0.158873,-419.207758,-419.198365,-419.197421,-419.242178,33.53,-1814.815641355,-1825.8077165081,-1836.476624526,-1686.5433891201 -gdb_87693,CC1NC2(CC2O)C1=O,2.52132,1.37347,1.09169,2.7472,74.65,-0.2381,-0.0274,0.2107,1161.2537,0.146167,-439.062514,-439.053676,-439.052732,-439.09624,33.1,-1735.9446626541,-1746.3964525581,-1756.472364571,-1613.9744833061 -gdb_87694,CC1OC11CC(C)C1=O,2.64395,1.23767,1.0295,3.4369,77.62,-0.2369,-0.0371,0.1997,1249.621,0.156555,-423.02214,-423.012778,-423.011833,-423.056686,34.086,-1859.213785632,-1870.2259410731,-1880.894221582,-1731.3807896971 -gdb_87695,CC1OC11CC(O)C1=O,2.72632,1.2339,1.02733,1.9785,70.68,-0.2361,-0.0501,0.186,1203.6977,0.13274,-458.94132,-458.932114,-458.93117,-458.976313,32.955,-1672.1652754031,-1681.4975892511,-1690.9805052591,-1557.7277140911 -gdb_87696,CC1OC11CN(C)C1=N,3.12192,1.16178,0.97004,3.9708,80.48,-0.2228,0.0235,0.2463,1287.3136,0.157515,-419.179834,-419.170277,-419.169333,-419.214644,34.04,-1797.2930800391,-1808.1822437161,-1818.851151734,-1669.2655563141 -gdb_87697,CC1OC11CN(C)C1=O,3.21155,1.14689,0.96099,4.1927,75.79,-0.2449,0.0148,0.2597,1277.5723,0.145916,-439.087206,-439.077919,-439.076975,-439.121513,32.894,-1751.439114882,-1761.6091532451,-1771.685065258,-1629.833518263 -gdb_87698,CC1OC2(CC2O)C1=O,2.51469,1.41219,1.10563,1.5758,71.13,-0.2442,-0.0351,0.2091,1135.3367,0.13293,-458.940907,-458.931996,-458.931052,-458.974716,32.774,-1671.9061141861,-1681.4235431891,-1690.906459197,-1556.725582218 -gdb_87699,CN1CC11CC(O)C1=O,2.96348,1.18636,1.01717,2.9207,74.79,-0.2331,-0.0378,0.1953,1222.8835,0.145164,-439.048316,-439.039037,-439.038092,-439.082782,33.516,-1727.035289872,-1737.2103483071,-1747.285632811,-1605.529467184 -gdb_87700,CN1CC11CN(C)C1=O,3.11198,1.18536,0.99403,4.5262,79.97,-0.2311,0.026,0.2571,1263.5241,0.158286,-419.192159,-419.18283,-419.181886,-419.226423,33.422,-1805.027128464,-1816.0593641931,-1826.728272211,-1676.656984825 -gdb_87701,CN1CC2(CC2O)C1=O,3.06301,1.17234,0.98207,3.0874,75.98,-0.2382,0.0343,0.2725,1245.8673,0.146577,-439.084346,-439.075104,-439.07416,-439.118622,33.113,-1749.644439142,-1759.8427154101,-1769.918627423,-1628.0193897441 -gdb_87702,OC1CC11CC(O)C1=O,2.79105,1.20923,1.01969,2.7116,70.82,-0.2312,-0.0301,0.2011,1194.9796,0.133343,-458.940408,-458.931185,-458.930241,-458.974959,33.261,-1671.5929871951,-1680.9146333901,-1690.397549398,-1556.8780669051 -gdb_87703,CC1C(O)CC11CC1O,2.87503,1.12397,1.04266,1.8777,79.27,-0.2417,0.0722,0.3139,1262.2197,0.180578,-424.192925,-424.183216,-424.182272,-424.227216,36.86,-1966.0402902831,-1978.6118055891,-1990.466705617,-1824.676317781 -gdb_87704,CC1C(O)CC11CN1C,2.78772,1.24694,1.06602,0.8174,83.09,-0.2215,0.069,0.2905,1242.7528,0.192351,-404.304793,-404.294974,-404.29403,-404.339252,37.095,-2023.9675286001,-2037.3585706601,-2049.806466693,-1875.971413477 -gdb_87705,CC1CC11CC(C)C1C,2.24663,1.27988,1.12985,0.1541,92.91,-0.2534,0.0811,0.3345,1304.6297,0.227843,-352.345113,-352.334987,-352.334042,-352.379702,39.154,-2334.2060956731,-2350.0714057201,-2364.297662259,-2166.7992446531 -gdb_87706,CC1CC11CC(C)C1O,2.31379,1.28717,1.15366,1.4703,85.78,-0.2461,0.0656,0.3117,1251.11,0.204643,-388.273658,-388.263822,-388.262877,-388.308048,37.776,-2153.0342072291,-2167.3037618891,-2180.344026418,-1998.6174200181 -gdb_87707,CC1CC11CC(O)C1C,2.82966,1.08772,1.00944,1.497,85.75,-0.252,0.0677,0.3197,1337.1983,0.204285,-388.271642,-388.261695,-388.260751,-388.306083,38.035,-2151.7691490851,-2165.9690502461,-2179.009942284,-1997.3843648331 -gdb_87708,CC1CC11CC(O)C1O,2.35161,1.33671,1.20952,2.19,78.62,-0.2462,0.0536,0.2998,1175.4826,0.181267,-424.199356,-424.189914,-424.18897,-424.233323,36.168,-1970.0758006621,-1982.8148608711,-1994.669760899,-1828.5085152441 -gdb_87709,CC1CC11OC(C)C1C,2.41881,1.26972,1.12933,1.6084,86.04,-0.219,0.081,0.3,1271.8137,0.20367,-388.273122,-388.263062,-388.262118,-388.308144,37.797,-2152.6978624051,-2166.826855049,-2179.867747087,-1998.6776608821 -gdb_87710,CC1CC11OC(C)C1O,2.43996,1.30181,1.16708,0.5849,78.97,-0.2289,0.0602,0.289,1209.211,0.18026,-424.199529,-424.189751,-424.188807,-424.234254,36.489,-1970.1843597191,-1982.712576904,-1994.567476932,-1829.0927261231 -gdb_87711,CC1CC2(CC2O)C1C,2.26151,1.30593,1.14622,1.458,85.62,-0.2305,0.0757,0.3062,1246.5224,0.203941,-388.265348,-388.255247,-388.254303,-388.30019,38.197,-2147.8196074391,-2161.9228722141,-2174.963764252,-1993.6864542961 -gdb_87712,CC1CC2(CC2O)C1O,2.31911,1.3216,1.177,1.7479,78.52,-0.2366,0.0683,0.3049,1189.6543,0.180639,-424.193857,-424.183991,-424.183047,-424.228882,36.782,-1966.6251286711,-1979.0981250641,-1990.953025092,-1825.7217477751 -gdb_87713,CC1CC2(CN2C)C1O,2.98242,1.13574,1.05829,1.9357,83.68,-0.222,0.0641,0.286,1289.6773,0.192529,-404.303534,-404.29378,-404.292836,-404.33781,36.964,-2023.1774947691,-2036.6093249141,-2049.057220947,-1875.0665454991 -gdb_87714,CC1NC11CC(C)C1O,2.34237,1.29301,1.15245,1.4758,82.26,-0.2373,0.0617,0.299,1230.5245,0.193291,-404.319293,-404.3096,-404.308656,-404.353514,36.991,-2033.0664091001,-2046.5365172941,-2058.984413327,-1884.9209468351 -gdb_87715,CC1NC11CC(O)C1C,2.92338,1.0854,0.99662,2.1052,82.31,-0.2371,0.0627,0.2998,1323.5982,0.193007,-404.315961,-404.306164,-404.305219,-404.350364,37.201,-2030.9755491121,-2044.3803963701,-2056.827664894,-1882.944293485 -gdb_87716,CC1NC11CC(O)C1O,2.42222,1.31211,1.19001,1.3121,75.07,-0.2387,0.0534,0.292,1166.9438,0.169824,-440.244803,-440.23542,-440.234476,-440.278831,35.446,-1849.990030841,-1861.876933828,-1873.138837851,-1714.8383974391 -gdb_87717,CC1OC11CC(C)C1C,2.35091,1.2683,1.10949,1.7791,85.58,-0.2499,0.0733,0.3233,1278.3101,0.203702,-388.277607,-388.267672,-388.266727,-388.312044,37.716,-2155.51224027,-2169.719671539,-2182.759936068,-2001.124945982 -gdb_87718,CC1OC11CC(C)C1O,2.42035,1.28784,1.14602,1.9494,78.85,-0.2491,0.0558,0.3049,1218.0718,0.180181,-424.203396,-424.193653,-424.192709,-424.237666,36.521,-1972.6109370221,-1985.1611170221,-1997.01601705,-1831.2337868311 -gdb_87719,CC1OC11CC(O)C1C,2.42223,1.26273,1.11006,1.239,78.58,-0.2527,0.056,0.3087,1233.5366,0.179973,-424.20156,-424.191769,-424.190825,-424.236071,36.623,-1971.458830498,-1983.9788900661,-1995.833790094,-1830.232909976 -gdb_87720,CC1OC11CC(O)C1O,2.50799,1.30062,1.17265,1.6759,71.83,-0.2565,0.042,0.2985,1159.3871,0.157041,-460.129408,-460.120183,-460.119238,-460.163302,34.746,-1789.8495682811,-1800.947064946,-1811.615345455,-1661.351412806 -gdb_87721,CC1OC11CN(C)C1C,2.79246,1.15957,0.9806,1.0747,84.05,-0.217,0.0821,0.2991,1338.0173,0.191616,-404.314362,-404.304427,-404.303483,-404.348872,36.89,-2029.9721622211,-2043.290413237,-2055.73830927,-1882.008050057 -gdb_87722,CC1OC2(CC2O)C1C,2.37065,1.37197,1.17729,2.9202,78.5,-0.2286,0.07,0.2985,1185.2266,0.180344,-424.194948,-424.185399,-424.184454,-424.229287,36.248,-1967.3097409901,-1979.9816577361,-1991.835930255,-1825.9758889201 -gdb_87723,CC1OC2(CC2O)C1O,2.41938,1.39662,1.21198,1.5685,71.54,-0.2368,0.0575,0.2943,1126.1478,0.157061,-460.120759,-460.111585,-460.110641,-460.154665,34.805,-1784.4222429401,-1795.551742564,-1806.220650582,-1655.9316175731 -gdb_87724,CN1CC11CC(O)C1O,2.39662,1.46174,1.3432,2.4755,75.4,-0.2453,0.0728,0.3182,1086.0753,0.170384,-440.238669,-440.229871,-440.228927,-440.271855,34.208,-1846.1408906351,-1858.3948863871,-1869.65679041,-1710.4608946551 -gdb_87725,OC1CC11CC(O)C1O,2.34418,1.43596,1.27984,2.4304,71.51,-0.2445,0.0635,0.308,1089.6481,0.158235,-460.122637,-460.113731,-460.112786,-460.155977,34.545,-1785.6007048421,-1796.8983768781,-1807.566657387,-1656.7549093811 -gdb_87726,CC1CC11CC(C)C=C1,3.11797,1.10461,0.94379,0.1779,93.51,-0.2156,0.0284,0.244,1375.1194,0.205871,-351.16577,-351.156515,-351.155571,-351.199721,36.079,-2222.0093690001,-2236.6441338981,-2249.685025936,-2067.5731290101 -gdb_87727,CC1CC11CC(O)C=C1,2.88322,1.20298,1.01254,1.8596,85.87,-0.2294,0.0137,0.2431,1264.7061,0.18251,-387.090941,-387.081946,-387.081002,-387.125029,34.795,-2038.7202651901,-2051.7404494311,-2063.595349459,-1897.4849320331 -gdb_87728,CC1CC11OC(C)C=C1,2.89399,1.30246,1.0577,1.206,86.98,-0.2068,0.0171,0.2239,1236.8079,0.181339,-387.090642,-387.081574,-387.08063,-387.12444,34.83,-2038.5326399991,-2051.507016083,-2063.361916111,-1897.115329232 -gdb_87729,CC1CC2(CC2O)C=C1,3.14287,1.13285,0.96121,1.2851,86.3,-0.2182,0.026,0.2442,1308.87,0.182295,-387.08762,-387.078643,-387.077699,-387.121522,34.834,-2036.6363078011,-2049.6677872041,-2061.522687232,-1895.2842579701 -gdb_87730,CC1NC11CC(C)C=C1,3.25113,1.09948,0.94031,1.2705,90.44,-0.2182,0.0164,0.2347,1357.4544,0.194617,-367.211923,-367.202825,-367.201881,-367.245774,35.224,-2102.366620533,-2116.2107240911,-2128.658620124,-1954.24500361 -gdb_87731,CC1NC11CC(O)C=C1,3.09658,1.15409,0.98245,2.3214,82.83,-0.2269,0.0026,0.2295,1269.3178,0.171232,-403.135959,-403.127119,-403.126175,-403.170092,33.916,-1918.3652940081,-1930.5935618911,-1941.855465914,-1783.535572723 -gdb_87732,CC1OC11CC(C)C=C1,3.28813,1.11197,0.94628,1.8472,85.94,-0.2377,0.0113,0.249,1333.2381,0.181775,-387.096933,-387.087888,-387.086943,-387.130985,34.556,-2042.480299118,-2055.469107909,-2067.323380428,-1901.222375637 -gdb_87733,CC1OC11CC(O)C=C1,3.1507,1.16268,0.98767,1.7814,78.32,-0.2468,-0.0034,0.2434,1247.225,0.158394,-423.020593,-423.011857,-423.010913,-423.054406,33.26,-1858.2430292091,-1869.6480052841,-1880.316913302,-1729.9500691771 -gdb_87734,CC1OC2(CC2O)C=C1,2.9051,1.37065,1.09266,2.6847,79.25,-0.216,0.0077,0.2238,1158.913,0.157975,-423.012447,-423.003875,-423.002931,-423.04561,33.32,-1853.1313408951,-1864.639228446,-1875.308136464,-1724.4305000131 -gdb_87735,CN1CC11CC(O)C=C1,3.29776,1.13042,0.97481,0.9118,82.56,-0.2235,0.0078,0.2314,1271.4466,0.170876,-403.123994,-403.115276,-403.114332,-403.157468,33.75,-1910.857148823,-1923.1619728041,-1934.423876827,-1775.613899107 -gdb_87736,OC1CC11CC(O)C=C1,2.93337,1.23511,1.03249,3.0195,78.52,-0.2321,0.0116,0.2437,1200.6131,0.158993,-423.01279,-423.004118,-423.003174,-423.046507,33.517,-1853.3465764821,-1864.7917131331,-1875.460621151,-1724.9933755861 -gdb_87737,CC1CC11CC(C1)C#C,4.47255,0.86182,0.81458,0.8739,90.88,-0.2501,0.0513,0.3014,1486.3645,0.180908,-349.902074,-349.892722,-349.891778,-349.936246,35.976,-2056.8803756501,-2069.6771666871,-2081.532066715,-1915.953776921 -gdb_87738,CC1CC11CC(C1)C#N,4.48029,0.86257,0.81556,4.4267,85.22,-0.2781,0.0308,0.3089,1455.0521,0.170799,-366.010782,-366.001812,-366.000867,-366.044817,33.787,-1976.4914526781,-1988.6387719001,-1999.900048414,-1841.8562591831 -gdb_87739,CC1CC11CC(N1)C#N,4.71908,0.87291,0.83005,4.9733,81.53,-0.2334,0.0178,0.2512,1422.7094,0.159151,-382.047375,-382.038494,-382.03755,-382.081269,33.279,-1850.8497181711,-1862.1637054411,-1872.832613459,-1722.5034198741 -gdb_87740,CC1CC11CC(O1)C#C,4.75761,0.90471,0.86792,1.7049,83.14,-0.2299,0.0232,0.2531,1397.2575,0.156728,-385.822384,-385.813231,-385.812287,-385.85665,34.449,-1870.5409505911,-1881.6848829221,-1892.35379094,-1742.7882758081 -gdb_87741,CC1CC11CC(O1)C#N,4.71917,0.9118,0.87654,4.4837,77.53,-0.2504,0.0018,0.2522,1361.1307,0.146467,-401.92797,-401.919182,-401.918238,-401.962017,32.376,-1788.1929445211,-1798.6767373841,-1808.752649397,-1666.6802192341 -gdb_87742,CC1NC11CC(C1)C#N,4.75178,0.85498,0.81167,4.4217,81.82,-0.2545,0.0293,0.2838,1440.1009,0.159518,-382.05591,-382.047119,-382.046175,-382.089693,32.953,-1856.205507486,-1867.5759705661,-1878.244878584,-1727.78955569 -gdb_87743,CC1OC11CC(C1)C#C,4.93994,0.85221,0.81029,1.7653,83.47,-0.2551,0.0478,0.3029,1455.1078,0.156826,-385.83343,-385.824337,-385.823392,-385.867334,34.455,-1877.4724150051,-1888.653997876,-1899.322278385,-1749.492581964 -gdb_87744,CC1OC11CC(C1)C#N,4.95141,0.85287,0.81088,4.5659,77.98,-0.2752,0.0269,0.3021,1424.2661,0.146669,-401.941217,-401.932505,-401.931561,-401.974945,32.29,-1796.5055562441,-1807.037039791,-1817.112951804,-1674.792655586 -gdb_87745,CN1CC11CC(C1)C#N,4.21313,0.93759,0.916,3.7418,81.18,-0.24,0.0295,0.2695,1338.3107,0.159085,-382.044097,-382.035321,-382.034377,-382.078146,32.749,-1848.7927436691,-1860.1726193841,-1870.841527402,-1720.543709267 -gdb_87746,OC1CC11CC(C1)C#C,4.5807,0.8744,0.82461,1.9274,83.67,-0.2467,0.051,0.2977,1420.59,0.157435,-385.824105,-385.815076,-385.814132,-385.857911,34.694,-1871.62089358,-1882.842637027,-1893.511545045,-1743.579564657 -gdb_87747,OC1CC11CC(C1)C#N,4.58307,0.87631,0.8265,5.2287,78.07,-0.2675,0.0307,0.2981,1388.1759,0.147269,-401.932884,-401.924233,-401.923289,-401.966547,32.516,-1791.2765237471,-1801.8462853431,-1811.922197356,-1669.5228350041 -gdb_87748,OC1CC11CC(N1)C#N,4.82437,0.88516,0.83916,5.395,74.44,-0.2375,0.0162,0.2537,1357.6571,0.135632,-417.969018,-417.960485,-417.959541,-418.002489,31.976,-1665.3467626091,-1675.1013900141,-1684.584306022,-1549.8499661051 -gdb_87749,OC1CC11CC(O1)C#C,4.90246,0.91046,0.86997,1.6653,76,-0.2335,0.0204,0.254,1339.3908,0.133184,-421.743293,-421.734482,-421.733538,-421.777128,33.18,-1684.5774034231,-1694.1582108351,-1703.641126843,-1569.669210361 -gdb_87750,OC1CC11CC(O1)C#N,4.86447,0.9174,0.87809,4.595,70.43,-0.254,-0.0012,0.2528,1303.5036,0.122897,-437.848696,-437.840245,-437.839301,-437.882356,31.105,-1602.1145632061,-1611.032093605,-1619.922013608,-1493.473930036 -gdb_87751,CC1CC11CC(C1)C=O,4.32449,0.81988,0.77232,3.0062,85.2,-0.2435,-0.0211,0.2224,1533.826,0.180855,-387.079979,-387.070626,-387.069682,-387.11484,34.761,-2031.841511532,-2044.6370475511,-2056.491947579,-1891.0912428321 -gdb_87752,CC1CC11CC(O1)C=O,4.72582,0.85816,0.81589,3.0209,77.29,-0.2353,-0.034,0.2013,1445.7881,0.156507,-423.001806,-422.992592,-422.991647,-423.036693,33.431,-1846.4540176261,-1857.5590443991,-1868.227324908,-1718.8350022601 -gdb_87753,CC1CC11CN(C1)C=O,4.38952,0.86135,0.81571,4.4279,82.97,-0.2382,0.0271,0.2653,1466.8143,0.170284,-403.146208,-403.136968,-403.136024,-403.181411,33.458,-1924.796633749,-1936.7738980321,-1948.035802055,-1790.6383470941 -gdb_87754,CC1NC11CC(C1)C=O,4.53826,0.81425,0.7694,2.7227,81.96,-0.2483,-0.0239,0.2245,1517.2,0.169556,-403.125821,-403.116644,-403.1157,-403.160386,33.946,-1912.003607766,-1924.0204051161,-1935.282309139,-1777.4449703691 -gdb_87755,CC1NC11CN(C1)C=O,4.62658,0.85478,0.81247,3.5594,79.46,-0.2423,0.0228,0.2651,1450.7523,0.158795,-419.190724,-419.181595,-419.180651,-419.225977,32.717,-1804.126653049,-1815.2843905781,-1825.953298596,-1676.377115811 -gdb_87756,CC1OC11CC(C1)C=O,4.76292,0.80974,0.76727,2.4215,78.2,-0.2526,-0.0263,0.2263,1502.4779,0.156817,-423.011733,-423.002668,-423.001724,-423.046172,33.231,-1852.6832994691,-1863.8818250831,-1874.550733101,-1724.783160071 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-gdb_87761,OC1CC11CC(O1)C=O,4.34945,0.91665,0.87971,2.5942,69.74,-0.2356,-0.0315,0.2041,1328.0018,0.132896,-458.922257,-458.913369,-458.912425,-458.956944,32.09,-1660.2030713361,-1669.734933046,-1679.217849054,-1545.5734922701 -gdb_87762,OC1CC11CN(C1)C=O,4.45323,0.87695,0.82809,5.1892,75.84,-0.2379,0.028,0.2659,1397.4497,0.146746,-439.067643,-439.058731,-439.057787,-439.102423,32.187,-1739.163156315,-1749.5685105531,-1759.644422566,-1617.854371453 -gdb_87763,CC12CC1C1(CC1O)C2,3.59839,1.15181,1.00912,1.7265,83.62,-0.2336,0.075,0.3086,1255.7814,0.18133,-387.04495,-387.035938,-387.034993,-387.078307,35.121,-2009.860498771,-2022.8700153591,-2034.724287878,-1868.1664565351 -gdb_87764,CC12CC1C1(CC1O)O2,3.73883,1.19146,1.03932,1.8992,76.52,-0.2216,0.0619,0.2835,1198.786,0.156932,-422.963631,-422.954871,-422.953927,-422.99671,33.879,-1822.4988615511,-1833.8887774101,-1844.5576854281,-1693.7453099131 -gdb_87765,CC12CC3(CC3O)C1N2,3.72109,1.06487,1.0608,2.2225,80.38,-0.2383,0.0751,0.3134,1247.8501,0.170236,-403.088843,-403.080092,-403.079148,-403.121887,34.158,-1888.7995799641,-1901.0836961481,-1912.345600171,-1753.2865013781 -gdb_87766,CC12CC3(CC3O)C1O2,3.82907,1.06313,1.05913,2.596,76.84,-0.2396,0.0744,0.314,1234.8892,0.157112,-422.968563,-422.959832,-422.958888,-423.001659,33.705,-1825.5937359391,-1837.0018495591,-1847.670757577,-1696.8508519541 -gdb_87767,CC12CN1C1(CC1O)C2,3.55903,1.24416,1.07882,2.4512,79.77,-0.2311,0.0724,0.3035,1181.9599,0.169746,-403.085769,-403.077033,-403.076089,-403.118659,34.273,-1886.8706172981,-1899.164146117,-1910.42605014,-1751.260902326 -gdb_87768,CC1CC11CC2(C)CC12,3.53885,1.0537,1.04059,0.2667,91.2,-0.2308,0.0957,0.3265,1330.6706,0.205044,-351.123015,-351.113828,-351.112884,-351.156377,36.295,-2195.1802217051,-2209.8576572151,-2222.898549253,-2040.3743789141 -gdb_87769,CC1CC11CC2(C)NC12,3.64854,1.05332,1.04439,1.614,87.96,-0.2159,0.0826,0.2985,1311.3077,0.193599,-367.161933,-367.152862,-367.151917,-367.19524,35.571,-2070.997445623,-2084.8584919241,-2097.305760448,-1922.5344638041 -gdb_87770,CC1CC11CC2(C)OC12,3.73991,1.05148,1.04528,1.7196,83.94,-0.2391,0.0945,0.3336,1294.8194,0.180645,-387.0482,-387.039141,-387.038197,-387.081622,34.993,-2011.8999030211,-2024.8799266861,-2036.734826714,-1870.2466488701 -gdb_87771,CC1CC11CC2(O)CC12,3.60368,1.05864,1.04794,1.2226,83.6,-0.2362,0.0821,0.3183,1272.4713,0.181366,-387.045095,-387.036179,-387.035235,-387.078193,35.198,-2009.9514875761,-2023.0212450281,-2034.876145056,-1868.0949205091 -gdb_87772,CC1CC11OC2(C)CC12,3.45376,1.14049,1.12447,1.4327,84.09,-0.2208,0.0824,0.3031,1239.7898,0.180636,-387.043469,-387.034461,-387.033517,-387.076714,35.067,-2008.9311579421,-2021.9431845661,-2033.798084594,-1867.166834698 -gdb_87773,CC1NC11CC2(C)NC12,3.8225,1.04524,1.03404,2.0695,84.5,-0.222,0.077,0.299,1298.1176,0.182158,-383.206371,-383.197406,-383.196462,-383.239659,34.83,-1950.278519221,-1963.3169012231,-1975.171801251,-1808.1809886981 -gdb_87774,CC1NC11CC2(C)OC12,3.92415,1.04198,1.03641,1.1086,80.52,-0.2384,0.0779,0.3163,1281.439,0.169295,-403.092006,-403.083101,-403.082157,-403.125308,34.195,-1890.7843909311,-1902.9718707291,-1914.233774752,-1755.4332096671 -gdb_87775,CC1NC11CC2(O)CC12,3.77557,1.05164,1.03689,2.102,80.2,-0.2293,0.0794,0.3086,1259.2818,0.169921,-403.090019,-403.081215,-403.08027,-403.123089,34.447,-1889.537530548,-1901.788388755,-1913.049665269,-1754.040767196 -gdb_87776,CC1OC11CC2(C)CC12,3.80959,1.05104,1.02749,1.7024,83.96,-0.2439,0.0872,0.3311,1300.2767,0.180839,-387.054037,-387.045061,-387.044117,-387.087314,34.854,-2015.562673054,-2028.594779966,-2040.449679994,-1873.818430098 -gdb_87777,CC1OC11CC2(C)NC12,3.94599,1.04778,1.03072,1.4602,80.54,-0.2269,0.0727,0.2996,1281.6495,0.169298,-403.092083,-403.08319,-403.082246,-403.125358,34.174,-1890.8327091241,-1903.02771903,-1914.289623053,-1755.464585117 -gdb_87778,CC1OC11CC2(C)OC12,4.05229,1.04551,1.03245,0.7497,76.58,-0.2467,0.0782,0.3249,1264.7401,0.156529,-422.976918,-422.968118,-422.967174,-423.010142,33.489,-1830.8365736341,-1842.201389133,-1852.870297151,-1702.1740108011 -gdb_87779,CC1OC11CC2(O)CC12,3.89348,1.054,1.034,2.9354,76.36,-0.2502,0.0763,0.3265,1243.1243,0.157181,-422.975414,-422.966738,-422.965794,-423.008361,33.714,-1829.8928000981,-1841.3354267131,-1852.004334731,-1701.056417272 -gdb_87780,CN1CC11CC2(C)NC12,3.7676,1.09123,1.0759,2.2694,84.58,-0.2204,0.078,0.2983,1260.3553,0.181913,-383.195642,-383.186782,-383.185838,-383.228722,34.551,-1943.5459751601,-1956.6502456071,-1968.505145635,-1801.317922765 -gdb_87781,CN1CC11CC2(C)OC12,3.86559,1.08821,1.07814,2.5807,80.55,-0.2258,0.089,0.3148,1243.9431,0.169041,-403.081173,-403.072363,-403.071419,-403.114274,33.931,-1883.986585934,-1896.2336790871,-1907.49558311,-1748.5092753611 -gdb_87782,CN1CC11CC2(O)CC12,3.7209,1.09637,1.08084,1.6572,80.24,-0.2223,0.0784,0.3007,1221.7075,0.169722,-403.079084,-403.070386,-403.069442,-403.111956,34.16,-1882.6757196331,-1894.993093794,-1906.254997817,-1747.0547094991 -gdb_87783,OC1CC11CC2(O)CC12,3.70733,1.05976,1.05113,2.1542,76.28,-0.2316,0.0691,0.3007,1218.5729,0.157817,-422.966119,-422.957507,-422.956563,-422.998968,33.914,-1824.0601039431,-1835.5428911341,-1846.211799152,-1695.1622252351 -gdb_87784,CC1CC11CC2(CC2)C1,3.84861,0.97072,0.90848,0.1292,91.4,-0.2489,0.0873,0.3362,1421.6541,0.205198,-351.121204,-351.11206,-351.111116,-351.15573,35.831,-2194.043802906,-2208.7482213031,-2221.789113341,-2039.9683805911 -gdb_87785,CC1CC11CC2(CC2)O1,4.06792,1.01266,0.95176,1.4705,84.28,-0.2115,0.0784,0.29,1348.3459,0.180873,-387.045555,-387.036674,-387.035729,-387.079191,34.619,-2010.240141716,-2023.3318619831,-2035.186134502,-1868.7211744911 -gdb_87786,CC1CC11CC2(CO2)C1,4.14582,0.95638,0.9043,1.7708,83.9,-0.2572,0.0716,0.3289,1381.241,0.181209,-387.047348,-387.038507,-387.037563,-387.081045,34.206,-2011.3652653531,-2024.4820859801,-2036.336986008,-1869.8845761771 -gdb_87787,CC1NC11CC2(CO2)C1,4.328,0.95054,0.90058,1.4407,80.42,-0.2407,0.0636,0.3043,1366.2896,0.169714,-403.091776,-403.083035,-403.082091,-403.125694,33.487,-1890.640063861,-1902.9304551351,-1914.192359158,-1755.675428141 -gdb_87788,CC1OC11CC2(CC2)C1,3.93094,0.99196,0.92559,1.7387,83.92,-0.2541,0.0739,0.328,1365.4199,0.181054,-387.052583,-387.043721,-387.042777,-387.08626,34.378,-2014.6502749681,-2027.753917906,-2039.608817934,-1873.157035612 -gdb_87789,CC1OC11CC2(CN2)C1,4.08231,0.98466,0.92077,1.5717,80.34,-0.2421,0.0649,0.3071,1346.8078,0.169681,-403.093953,-403.085207,-403.084263,-403.127825,33.542,-1892.0061509541,-1904.2934046831,-1915.555308706,-1757.01264982 -gdb_87790,CC1OC11CC2(CO2)C1,4.30056,0.9663,0.9099,0.2306,76.68,-0.2565,0.0551,0.3116,1339.477,0.156728,-422.977281,-422.968586,-422.967642,-423.011619,32.893,-1831.0643594011,-1842.4950633451,-1853.163971363,-1703.1008415941 -gdb_87791,OC1CC11CC2(CC2)C1,3.76447,1.01446,0.93698,1.3167,84.3,-0.2443,0.0788,0.3231,1339.3777,0.181608,-387.043077,-387.03425,-387.033306,-387.077097,34.603,-2008.685174414,-2021.8107801671,-2033.665680195,-1867.4071706451 -gdb_87792,OC1CC11CC2(CC2)O1,4.13758,1.0288,0.96354,1.407,77.19,-0.2149,0.0671,0.282,1284.7372,0.157274,-422.966313,-422.957743,-422.956798,-422.999641,33.377,-1824.1818406891,-1835.6909832581,-1846.359263767,-1695.5845387921 -gdb_87793,OC1CC11CC2(CN2)C1,4.06426,0.97958,0.91743,2.24,80.62,-0.2359,0.0738,0.3098,1335.0111,0.170384,-403.085291,-403.076615,-403.075671,-403.11928,33.693,-1886.5706679961,-1898.9018473551,-1910.163751378,-1751.6505854151 -gdb_87794,OC1CC11CC2(CO2)C1,4.17914,0.96149,0.90679,2.4412,76.48,-0.2379,0.0672,0.3051,1324.7122,0.157048,-422.966472,-422.957548,-422.956604,-423.000915,33.336,-1824.2816146201,-1835.568619003,-1846.237527021,-1696.3839852581 -gdb_87795,CC1C2CC3(CC3O)C12,2.65133,1.4022,1.17826,1.5912,82.49,-0.2232,0.07,0.2932,1148.3047,0.18159,-387.037184,-387.028171,-387.027227,-387.070607,34.887,-2004.9872638771,-2017.9961529561,-2029.851052984,-1863.3346372351 -gdb_87796,CC1C2CC3(CC3O)N12,2.68565,1.48874,1.24465,1.1427,79.24,-0.2226,0.0691,0.2917,1092.3898,0.170271,-403.079627,-403.071022,-403.070078,-403.11239,33.772,-1883.0164570201,-1895.3921895181,-1906.654093541,-1747.3270484051 -gdb_87797,CC1C2N1CC21CC1O,3.43434,1.0807,0.99634,2.6809,80.66,-0.2205,0.0748,0.2953,1287.3573,0.169986,-403.081087,-403.072334,-403.07139,-403.114201,33.904,-1883.9326201601,-1896.2154813261,-1907.477385349,-1748.463467204 -gdb_87798,CC1C2OC3(CC3O)C12,2.79268,1.4857,1.24005,2.6466,75.52,-0.2342,0.0584,0.2926,1077.4926,0.157846,-422.956598,-422.948175,-422.947231,-422.98926,33.011,-1818.0855907541,-1829.686977146,-1840.355885164,-1689.070367863 -gdb_87799,CC1CC11CC2C(C)C12,2.63867,1.35822,1.15061,0.141,90.06,-0.2333,0.0882,0.3216,1213.2261,0.205465,-351.117606,-351.108514,-351.10757,-351.150911,35.871,-2191.7860255241,-2206.5230743891,-2219.563966427,-2036.9444147201 -gdb_87800,CC1CC11CC2C(O)C12,2.71655,1.40198,1.18993,1.313,82.56,-0.2335,0.0707,0.3042,1146.8873,0.181994,-387.042612,-387.033795,-387.032851,-387.075741,34.548,-2008.3933827291,-2021.5252635721,-2033.3801636,-1866.5562684411 -gdb_87801,CC1CC11CC2C1N2C,3.40724,1.06201,1.03151,1.1171,88.46,-0.2107,0.0939,0.3046,1325.277,0.19325,-367.148952,-367.139963,-367.139019,-367.182219,35.214,-2062.8517512941,-2076.7642533331,-2089.212149366,-1914.363669115 -gdb_87802,CC1CC11CN2C(C)C12,2.73736,1.35921,1.14966,1.7991,86.3,-0.2172,0.077,0.2942,1191.2261,0.193823,-367.155251,-367.146258,-367.145313,-367.188547,35.011,-2066.8044304851,-2080.7144224881,-2093.161691012,-1918.3345460671 -gdb_87803,CC1CC11OC2C(C)C12,2.76781,1.41951,1.18873,1.4223,83.06,-0.2222,0.0765,0.2987,1152.7872,0.181145,-387.035803,-387.026909,-387.025965,-387.069021,34.491,-2004.120673948,-2017.204236598,-2029.059136626,-1862.3394079611 -gdb_87804,CC1CC11OC2C(O)C12,2.84594,1.47067,1.2275,1.5153,75.36,-0.2255,0.0589,0.2844,1085.7851,0.157884,-422.959404,-422.950984,-422.95004,-422.992206,32.878,-1819.8463810081,-1831.449649927,-1842.1185579451,-1690.919009377 -gdb_87805,CC1NC11CC2C(O)C12,2.81929,1.36817,1.17476,2.2966,79.19,-0.225,0.0679,0.2929,1138.5586,0.170483,-403.087482,-403.078735,-403.077791,-403.12069,33.831,-1887.9455402151,-1900.2321664351,-1911.494070458,-1752.5353731051 -gdb_87806,CC1NC11CC2C1N2C,3.57328,1.04932,1.01732,1.791,84.91,-0.2171,0.0815,0.2986,1314.5572,0.181904,-383.1932,-383.184347,-383.183403,-383.226385,34.431,-1942.013598182,-1955.1222611921,-1966.97716122,-1799.851434232 -gdb_87807,CC1NC11CN2C(C)C12,2.83169,1.33627,1.14065,2.4432,82.87,-0.217,0.0713,0.2883,1179.4996,0.182426,-383.199661,-383.190831,-383.189887,-383.232845,34.221,-1946.067933831,-1959.191029548,-1971.045929576,-1803.905142372 -gdb_87808,CC1C2CC3(OC3C)C12,2.82309,1.31443,1.13702,1.759,82.65,-0.2453,0.085,0.3303,1190.2796,0.181328,-387.048509,-387.039638,-387.038694,-387.081754,34.384,-2012.0938033021,-2025.1917986591,-2037.046698687,-1870.329480058 -gdb_87809,CC1OC11CC2C(O)C12,2.92421,1.33927,1.16627,1.6987,75.36,-0.2425,0.0697,0.3121,1130.4376,0.157827,-422.97308,-422.964515,-422.963571,-423.006103,33.042,-1828.4281940921,-1839.940474206,-1850.609382224,-1699.63950195 -gdb_87810,CC1OC11CC2C1N2C,3.74222,1.04197,1.01088,1.3111,80.93,-0.2209,0.0829,0.3039,1301.927,0.169145,-403.078711,-403.069955,-403.069011,-403.111824,33.733,-1882.4416587761,-1894.722637415,-1905.984541438,-1746.971878311 -gdb_87811,CC1OC11CN2C(C)C12,2.92936,1.31682,1.13847,2.7692,79,-0.228,0.0751,0.3031,1167.6204,0.169488,-403.084718,-403.07591,-403.074966,-403.118007,33.598,-1886.2111053391,-1898.45945351,-1909.721357533,-1750.851766458 -gdb_87812,CN1C2CC3(CC3O)C12,2.78458,1.39988,1.19831,1.5601,79.22,-0.2297,0.0657,0.2954,1115.6385,0.169807,-403.07026,-403.061434,-403.060489,-403.103483,33.931,-1877.1385802171,-1889.3756332261,-1900.63690974,-1741.737825742 -gdb_87813,CN1CC11CC2C(O)C12,2.77681,1.50984,1.27367,1.3278,78.98,-0.2252,0.078,0.3032,1075.9031,0.170365,-403.079055,-403.070418,-403.069474,-403.112092,33.51,-1882.657521872,-1895.0131740821,-1906.275078105,-1747.1400507231 -gdb_87814,OC1CC11CC2C(O)C12,2.7235,1.46799,1.23095,2.6646,75.29,-0.2308,0.0638,0.2946,1076.3024,0.158482,-422.963612,-422.955131,-422.954187,-422.996468,33.268,-1822.4869388801,-1834.0519297501,-1844.720837768,-1693.593452735 -gdb_87815,OC1CC11OC2C(O)C12,2.85038,1.55051,1.28751,2.6301,67.96,-0.2327,0.041,0.2737,1010.0093,0.134285,-458.878645,-458.870532,-458.869588,-458.911212,31.627,-1632.8361488281,-1642.854330013,-1652.337246021,-1516.876250682 -gdb_87816,CC12CC1CC21CC1O,2.57873,1.52412,1.1993,1.1213,83.29,-0.2311,0.0774,0.3085,1123.5591,0.181654,-387.043475,-387.034648,-387.033704,-387.07632,34.981,-2008.9349229961,-2022.0605287491,-2033.915428777,-1866.9195961521 -gdb_87817,CC12CC1OC21CC1O,2.64206,1.56527,1.20994,1.5121,76.03,-0.2222,0.0638,0.286,1081.3952,0.157124,-422.959008,-422.950341,-422.949397,-422.991787,33.772,-1819.5978874441,-1831.04616164,-1841.715069658,-1690.656083106 -gdb_87818,CC12CN1CC21CC1O,2.66941,1.5249,1.20428,2.8144,79.47,-0.2193,0.0713,0.2907,1100.0762,0.169991,-403.082504,-403.073808,-403.072864,-403.115272,34.115,-1884.821800413,-1897.140429592,-1908.402333615,-1749.135529343 -gdb_87819,CC12NC1CC21CC1O,2.60955,1.53337,1.20319,1.1513,79.95,-0.2167,0.0756,0.2923,1102.2417,0.170098,-403.083011,-403.07427,-403.073326,-403.115848,34.3,-1885.139947476,-1897.4303387501,-1908.692242773,-1749.4969745271 -gdb_87820,CC12OC1CC21CC1O,2.64192,1.51705,1.19332,2.5664,75.77,-0.2444,0.0624,0.3068,1090.2639,0.157269,-422.968232,-422.959565,-422.958621,-423.001139,33.592,-1825.3860304601,-1836.834304656,-1847.503212674,-1696.5245472741 -gdb_87821,CC1CC11CC2CC12C,2.67754,1.34482,1.15019,0.2662,90.24,-0.2303,0.0926,0.3229,1221.4727,0.205131,-351.12273,-351.113542,-351.112598,-351.156013,36.27,-2195.00138164,-2209.6781896411,-2222.719081679,-2040.145965638 -gdb_87822,CC1CC11CC2CC12O,2.76561,1.34055,1.15178,1.2036,83.14,-0.2312,0.0731,0.3043,1178.812,0.181378,-387.045821,-387.03684,-387.035896,-387.07899,35.186,-2010.4070591101,-2023.4360284771,-2035.290928505,-1868.595045182 -gdb_87823,CC1CC11CC2NC12C,2.71182,1.35145,1.1585,1.6284,86.98,-0.2162,0.0816,0.2978,1199.8642,0.193626,-367.161782,-367.152701,-367.151757,-367.195031,35.561,-2070.9026917641,-2084.7574629751,-2097.205359008,-1922.4033144231 -gdb_87824,CC1CC11CC2OC12C,2.73703,1.35456,1.16205,1.7413,82.95,-0.2393,0.0888,0.3281,1181.6644,0.180769,-387.048035,-387.038999,-387.038055,-387.081328,34.934,-2011.7963640361,-2024.7908204081,-2036.645720436,-1870.0621612241 -gdb_87825,CC1CC11CN2CC12C,2.78293,1.34229,1.14555,1.7023,86.35,-0.219,0.0845,0.3035,1201.7098,0.193461,-367.162016,-367.152931,-367.151987,-367.195283,35.427,-2071.04952887,-2084.9017900451,-2097.349686078,-1922.5614466911 -gdb_87826,CC1CC11OC2CC12C,2.8079,1.38403,1.17203,1.655,83.17,-0.221,0.082,0.303,1171.7079,0.180667,-387.039161,-387.030113,-387.029168,-387.07243,35.025,-2006.22784917,-2019.214775434,-2031.069047953,-1864.478586142 -gdb_87827,CC1CC11OC2CC12O,2.89611,1.37991,1.17432,2.1302,76.18,-0.2245,0.0676,0.2921,1128.4127,0.157022,-422.960111,-422.951355,-422.95041,-422.993119,33.854,-1820.2900298711,-1831.682455766,-1842.350736275,-1691.491925094 -gdb_87828,CC1NC11CC2CC12O,2.85209,1.34199,1.14856,2.4975,79.73,-0.2255,0.0622,0.2877,1161.0127,0.170182,-403.091477,-403.082673,-403.081729,-403.124513,34.293,-1890.45243867,-1902.7032968771,-1913.9652009,-1754.934340012 -gdb_87829,CC1NC11CC2NC12C,2.78937,1.34697,1.15311,2.2214,83.49,-0.2228,0.0693,0.2921,1183.4147,0.182192,-383.206216,-383.197234,-383.19629,-383.239456,34.813,-1950.181255326,-1963.208969675,-1975.063869703,-1808.0536043711 -gdb_87830,CC1NC11CC2OC12C,2.81683,1.34965,1.15561,1.3598,79.51,-0.2379,0.0691,0.307,1165.5208,0.169336,-403.091974,-403.083043,-403.082099,-403.125249,34.178,-1890.764310643,-1902.935475207,-1914.19737923,-1755.396186636 -gdb_87831,CC1NC11CN2CC12C,2.86446,1.33737,1.14279,2.3332,83,-0.2184,0.0703,0.2887,1184.8707,0.182003,-383.206574,-383.197593,-383.196649,-383.239829,34.678,-1950.405903548,-1963.434245406,-1975.289145434,-1808.287665228 -gdb_87832,CC1OC11CC2CC12C,2.83439,1.34607,1.14215,1.5074,83.19,-0.2426,0.0925,0.3351,1188.8097,0.180878,-387.054482,-387.045424,-387.04448,-387.087829,34.868,-2015.8419145591,-2028.8225657331,-2040.677465761,-1874.141597233 -gdb_87833,CC1OC11CC2CC12O,2.94274,1.33171,1.14367,2.6698,75.98,-0.2454,0.0703,0.3157,1148.9724,0.157133,-422.973658,-422.964867,-422.963923,-423.006779,33.721,-1828.7908942941,-1840.1613573741,-1850.830265392,-1700.063698034 -gdb_87834,CC1OC11CC2NC12C,2.87536,1.34973,1.14693,1.2135,79.79,-0.2258,0.0785,0.3044,1168.5426,0.169402,-403.092744,-403.083819,-403.082875,-403.125991,34.157,-1891.247492573,-1903.422422191,-1914.684326214,-1755.861798314 -gdb_87835,CC1OC11CC2OC12C,2.90364,1.35112,1.14871,0.2801,75.84,-0.2455,0.0823,0.3278,1151.2216,0.156549,-422.977697,-422.968824,-422.96788,-423.010997,33.497,-1831.325403145,-1842.6444104871,-1853.313318505,-1702.7105309961 -gdb_87836,CC1OC11CN2CC12C,2.95039,1.34212,1.13989,2.434,79.47,-0.2301,0.0834,0.3135,1168.8599,0.169183,-403.092475,-403.08354,-403.082596,-403.125772,34.01,-1891.078692652,-1903.24734718,-1914.509251203,-1755.724373843 -gdb_87837,CN1CC11CC2CC12C,2.71713,1.40396,1.19229,1.0798,87.04,-0.2195,0.0932,0.3127,1174.1393,0.193406,-367.157671,-367.148656,-367.147712,-367.190801,35.295,-2068.323002265,-2082.2191890701,-2094.667085103,-1919.748951353 -gdb_87838,CN1CC11CC2CC12O,2.80782,1.40025,1.1958,0.9133,79.81,-0.2202,0.0793,0.2994,1130.4949,0.169811,-403.080709,-403.071986,-403.071041,-403.113567,34.119,-1883.6954217581,-1895.997108194,-1907.258384708,-1748.065626498 -gdb_87839,CN1CC11CC2NC12C,2.75026,1.40917,1.20177,2.036,83.78,-0.2205,0.0812,0.3017,1153.1972,0.181924,-383.195929,-383.187033,-383.186089,-383.228995,34.568,-1943.726070243,-1956.807750366,-1968.662650394,-1801.489232722 -gdb_87840,CN1CC11CC2OC12C,2.7781,1.41276,1.20549,2.3564,79.77,-0.226,0.0902,0.3161,1135.1231,0.169058,-403.081571,-403.072726,-403.071782,-403.114669,33.939,-1884.236334516,-1896.461464854,-1907.723368877,-1748.757141416 -gdb_87841,OC1CC11CC2CC12O,2.83663,1.34383,1.15026,2.1481,75.78,-0.2285,0.0699,0.2984,1127.1608,0.157806,-422.966422,-422.957745,-422.9568,-422.999329,33.922,-1824.2502391701,-1835.6922382761,-1846.360518785,-1695.3887559841 -gdb_87842,OC1CC11NC2CC12O,2.88388,1.40512,1.18595,2.2716,72.18,-0.2261,0.0665,0.2926,1082.6836,0.146613,-439.001456,-438.993086,-438.992142,-439.034033,32.959,-1697.6302181321,-1708.3756822481,-1718.451594261,-1574.9390309431 -gdb_87843,OC1CC11OC2CC12O,2.96027,1.41174,1.18954,2.8387,68.64,-0.2353,0.0585,0.2937,1065.5959,0.133462,-458.880031,-458.871648,-458.870704,-458.912654,32.52,-1633.7058763021,-1643.554630057,-1653.037546065,-1517.78111866 -gdb_87844,CC1CC11CC2CC1C2,3.29041,1.28769,1.2095,0.1512,89.56,-0.2515,0.0961,0.3476,1174.4669,0.208046,-351.138521,-351.13053,-351.129586,-351.170614,33.121,-2204.9103762591,-2220.3383125331,-2233.379204571,-2049.3082245471 -gdb_87845,CC1CC11CC2CC1O2,3.40137,1.3002,1.2166,1.5512,82.1,-0.2403,0.0922,0.3325,1134.9986,0.183847,-387.057782,-387.049942,-387.048998,-387.089849,31.831,-2017.912694259,-2031.6576513951,-2043.512551423,-1875.4091654131 -gdb_87846,CC1CC11OC2CC1C2,3.39272,1.36543,1.26963,1.4602,82.78,-0.2197,0.088,0.3077,1106.97,0.183489,-387.0575,-387.04965,-387.048706,-387.089547,31.98,-2017.7357367211,-2031.474418767,-2043.329318795,-1875.219657695 -gdb_87847,CC1NC11CC2CC1O2,3.55171,1.28688,1.2135,0.8709,78.64,-0.2348,0.0724,0.3072,1119.015,0.172399,-403.102261,-403.094527,-403.093582,-403.134306,31.088,-1897.219495726,-1910.1417885631,-1921.403065077,-1761.079535649 -gdb_87848,CC1OC11CC2CC1C2,3.54559,1.27426,1.21192,1.783,82.29,-0.2496,0.0953,0.3449,1141.0543,0.184008,-387.070095,-387.062325,-387.061381,-387.102079,31.62,-2025.639212576,-2039.428095342,-2051.28299537,-1883.083600483 -gdb_87849,CC1OC11CC2CC1O2,3.67603,1.28272,1.2161,0.6699,74.78,-0.2412,0.0831,0.3243,1102.8802,0.159666,-422.987654,-422.980013,-422.979069,-423.019639,30.391,-1837.5735102581,-1849.665608688,-1860.334516706,-1708.1334637741 -gdb_87850,CN1CC11CC2CC1O2,3.48759,1.35021,1.26462,2.3846,78.87,-0.2231,0.0896,0.3128,1087.431,0.172091,-403.090929,-403.083289,-403.082345,-403.122776,30.875,-1890.1085637381,-1903.089842421,-1914.351746444,-1753.844356879 -gdb_87851,OC1CC11CC2CC1C2,3.35269,1.31211,1.22981,1.1449,82.49,-0.249,0.0831,0.3321,1114.3362,0.184512,-387.060788,-387.053093,-387.052149,-387.092614,31.866,-2019.7989863131,-2033.634932254,-2045.489832282,-1877.1442277981 -gdb_87852,OC1CC11CC2CC1O2,3.47601,1.3231,1.23578,2.4939,75.01,-0.2402,0.0765,0.3167,1075.8125,0.160206,-422.979279,-422.971722,-422.970778,-423.011099,30.606,-1832.3181223831,-1844.462931569,-1855.131839587,-1702.774536914 -gdb_87853,OC1CC11OC2CC1C2,3.43011,1.41266,1.30363,2.9253,75.23,-0.231,0.0758,0.3068,1038.9303,0.16016,-422.97917,-422.971781,-422.970837,-423.010721,30.481,-1832.2497239021,-1844.4999546001,-1855.168862618,-1702.537338512 -gdb_87854,CC1CC11CC2CC2C1,2.86844,1.34793,1.20391,0.0732,88.72,-0.2525,0.0942,0.3467,1175.9156,0.207406,-351.150515,-351.142103,-351.141159,-351.183129,34.188,-2212.436719205,-2227.6004741901,-2240.641366228,-2057.1614996821 -gdb_87855,CC1CC11CC2CC2O1,3.02004,1.36751,1.23522,1.247,81.77,-0.2151,0.0922,0.3073,1128.9899,0.182826,-387.068606,-387.060375,-387.05943,-387.10115,32.999,-2024.7048516751,-2038.2044527921,-2050.058725311,-1882.5006446221 -gdb_87856,CC1CC11CC2CN2C1,2.98222,1.33877,1.20952,1.6304,85.16,-0.225,0.0888,0.3138,1153.2796,0.195713,-367.186865,-367.178572,-367.177627,-367.219426,33.269,-2086.6425000111,-2100.9917483141,-2113.439016838,-1937.7113964781 -gdb_87857,CC1CC11CC2OC2C1,2.94472,1.3705,1.22418,1.6146,81.62,-0.2512,0.0966,0.3478,1129.3669,0.18327,-387.077373,-387.0692,-387.068256,-387.109928,32.561,-2030.2062230781,-2043.7422197171,-2055.597119745,-1888.0089186241 -gdb_87858,CC1NC11CC2CN2C1,3.1368,1.29946,1.18762,1.2753,81.65,-0.2293,0.0763,0.3056,1148.4553,0.184395,-383.231409,-383.22327,-383.222326,-383.263884,32.442,-1965.990089563,-1979.5467939991,-1991.401694027,-1823.3823942231 -gdb_87859,CC1OC11CC2CC2C1,3.15064,1.27773,1.16292,1.6776,81.42,-0.2544,0.0811,0.3356,1167.2917,0.183269,-387.081432,-387.073225,-387.072281,-387.11402,32.72,-2032.7532821091,-2046.267943442,-2058.12284347,-1890.576685452 -gdb_87860,CC1OC11CC2CN2C1,3.30137,1.26622,1.16502,2.2355,77.87,-0.2312,0.0802,0.3113,1146.4006,0.171536,-403.116408,-403.10832,-403.107376,-403.148945,31.812,-1906.096865549,-1918.7970202,-1930.058924223,-1770.2656399001 -gdb_87861,CC1OC11CC2NC2C1,3.21776,1.28436,1.16752,2.1593,78.21,-0.2397,0.0727,0.3124,1145.6052,0.171879,-403.123864,-403.115779,-403.114835,-403.156476,31.917,-1910.7755726531,-1923.477609831,-1934.739513854,-1774.991410179 -gdb_87862,CC1OC11CC2OC2C1,3.2794,1.28156,1.16511,0.6226,74.38,-0.2597,0.0859,0.3457,1128.4149,0.159026,-423.00814,-423.000141,-422.999197,-423.040745,31.161,-1850.4286596321,-1862.29610984,-1872.965017858,-1721.3776687281 -gdb_87863,OC1CC11CC2CC2C1,2.94313,1.38175,1.23027,1.3063,81.69,-0.2535,0.0799,0.3334,1114.8967,0.183978,-387.073931,-387.065859,-387.064915,-387.106182,32.877,-2028.0463371001,-2041.6457121481,-2053.500612176,-1885.6582699101 -gdb_87864,OC1CC11CC2CC2O1,3.0914,1.40468,1.26193,0.9643,74.72,-0.2185,0.0761,0.2946,1067.422,0.159408,-422.991296,-422.983424,-422.98248,-423.023433,31.663,-1839.858898036,-1851.806041887,-1862.474949905,-1710.51423292 -gdb_87865,OC1CC11CC2CN2C1,3.06064,1.37089,1.23439,2.4212,78.18,-0.2237,0.0741,0.2979,1092.8485,0.172304,-403.110131,-403.102192,-403.101248,-403.142302,31.941,-1902.1579915561,-1914.9516450481,-1926.213549071,-1766.0970976131 -gdb_87866,OC1CC11CC2NC2C1,3.03323,1.37058,1.22293,1.427,78.6,-0.2281,0.0822,0.3103,1101.2243,0.172524,-403.114783,-403.106842,-403.105898,-403.146988,32.081,-1905.0771634241,-1917.8695618981,-1929.131465921,-1769.0376047871 -gdb_87867,OC1CC11CC2OC2C1,3.06556,1.38202,1.23245,2.5921,74.66,-0.2466,0.0808,0.3274,1078.1288,0.159716,-422.999982,-422.992131,-422.991187,-423.032181,31.297,-1845.3094412101,-1857.26976275,-1867.9386707681,-1716.003681652 -gdb_87868,CC1CC11CC2CCC12,2.97081,1.21847,1.19398,0.0797,89.4,-0.2481,0.0836,0.3317,1219.2266,0.206326,-351.120495,-351.111788,-351.110844,-351.154134,34.317,-2193.598899025,-2208.5775388551,-2221.618430893,-2038.9668762271 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-gdb_87877,CC1OC11CC2COC12,3.29799,1.22979,1.19388,1.8737,75.18,-0.2399,0.0537,0.2936,1140.9337,0.158488,-422.971858,-422.963695,-422.962751,-423.004827,31.114,-1827.6613780941,-1839.4259168261,-1850.094824844,-1698.8388004661 -gdb_87878,CC1OC11CC2OCC12,3.33499,1.20349,1.18419,0.7551,75.14,-0.2489,0.0617,0.3106,1146.1709,0.15838,-422.972969,-422.964831,-422.963886,-423.005848,31.154,-1828.358540593,-1840.13876705,-1850.807047559,-1699.4794871551 -gdb_87879,CC1OC11CN2CCC12,3.26161,1.21293,1.19317,2.5842,78.47,-0.2167,0.0666,0.2833,1163.1556,0.170687,-403.084629,-403.076349,-403.075405,-403.117691,31.836,-1886.1552570381,-1898.734929961,-1909.996833984,-1750.653473614 -gdb_87880,CN1CC11CC2COC12,3.299,1.25994,1.22659,2.7178,79.62,-0.2209,0.0642,0.2851,1135.5321,0.170953,-403.074689,-403.066507,-403.065562,-403.107605,31.534,-1879.917817578,-1892.5589863831,-1903.820262897,-1744.32441784 -gdb_87881,OC1CC11CC2CCC12,2.98412,1.2389,1.21798,1.6274,82.04,-0.2287,0.0739,0.3026,1159.4411,0.182297,-387.03996,-387.03124,-387.030295,-387.073974,33.399,-2006.7292288611,-2019.9219780771,-2031.776250596,-1865.4474600381 -gdb_87882,OC1CC11CC2COC12,3.10934,1.27996,1.25747,1.7142,75.53,-0.235,0.0651,0.3002,1100.5771,0.159125,-422.964238,-422.956149,-422.955205,-422.997143,31.288,-1822.8797595141,-1834.690733912,-1845.35964193,-1694.01702131 -gdb_87883,OC1CC11CC2OCC12,3.16556,1.24254,1.22568,1.3153,75.14,-0.2434,0.0698,0.3132,1112.1308,0.159091,-422.964231,-422.956206,-422.955262,-422.996971,31.257,-1822.8753669511,-1834.7265019251,-1845.395409943,-1693.909089762 -gdb_87884,OC1CC11NC2COC12,3.30658,1.25656,1.23501,2.7082,72.42,-0.2167,0.0635,0.2802,1094.0891,0.147505,-438.998968,-438.991023,-438.990079,-439.031614,30.813,-1696.06897574,-1707.0811311811,-1717.157043194,-1573.421086672 -gdb_87885,OC1CC11OC2CCC12,3.12609,1.3304,1.29484,2.8365,74.97,-0.2325,0.0587,0.2911,1079.4275,0.158973,-422.966938,-422.958978,-422.958034,-422.999526,31.379,-1824.5740338141,-1836.465956873,-1847.134864891,-1695.512375257 -gdb_87886,OC1CC11OC2CNC12,3.24163,1.32087,1.29265,3.7917,71.85,-0.2283,0.0571,0.2854,1062.6973,0.147516,-439.002524,-438.994612,-438.993668,-439.035065,30.828,-1698.3003977441,-1709.3332609821,-1719.409172995,-1575.586620231 -gdb_87887,OC1CC11OC2COC12,3.23885,1.34708,1.31708,2.6047,68.19,-0.2436,0.0438,0.2873,1033.0118,0.135043,-458.884891,-458.877166,-458.876222,-458.917281,29.732,-1636.7555700421,-1647.017224719,-1656.500140727,-1520.684602803 -gdb_87888,CC1=CCC2(CC2O)C1,3.55908,1.03033,0.94695,1.2917,85.44,-0.2225,0.0377,0.2602,1344.0969,0.181954,-387.092889,-387.083813,-387.082869,-387.126744,34.969,-2039.9426527221,-2052.9120087341,-2064.766908762,-1898.561109968 -gdb_87889,CC1=NCC2(CC2O)O1,3.80521,1.10532,1.00494,2.5855,73.84,-0.2296,0.0311,0.2607,1233.835,0.146654,-439.088158,-439.079455,-439.078511,-439.121652,32.502,-1752.0365034501,-1762.5730070691,-1772.648919082,-1629.920742014 -gdb_87890,CC1CC11CC=C(C)C1,3.76085,0.9925,0.90318,0.2695,92.58,-0.2231,0.037,0.2601,1427.9667,0.205382,-351.170112,-351.160673,-351.159729,-351.204521,36.249,-2224.7340130781,-2239.2533163201,-2252.294208358,-2070.5851722101 -gdb_87891,CC1CC11CN=C(C)O1,3.72274,1.08774,0.99188,1.4828,80.89,-0.227,0.0321,0.2592,1296.886,0.170254,-403.166929,-403.157903,-403.156959,-403.200794,33.75,-1937.799247738,-1949.910798947,-1961.17270297,-1802.801354041 -gdb_87892,CC1OC11CC=C(C)C1,4.11125,0.99512,0.89625,1.7756,85.48,-0.2323,0.0304,0.2626,1392.2932,0.181223,-387.101951,-387.09276,-387.091816,-387.135981,34.829,-2045.62913928,-2058.526331757,-2070.381231785,-1904.357410601 -gdb_87893,CC1CC11CC=CC1=O,2.6132,1.50288,1.12724,3.5066,82.76,-0.2352,-0.0403,0.1949,1134.7606,0.159734,-385.925329,-385.917077,-385.916133,-385.958076,31.817,-1935.139864596,-1946.8491825361,-1957.518090554,-1806.4340036421 -gdb_87894,CC1CC11NC=CC1=O,2.65631,1.5551,1.15484,4.7162,80.37,-0.2123,-0.0258,0.1865,1097.4595,0.148256,-401.976649,-401.968451,-401.967507,-402.009204,31.658,-1818.739455132,-1829.5934783051,-1839.669390318,-1696.290486417 -gdb_87895,CC1NC11CC=CC1=O,2.68303,1.51856,1.12739,2.9647,79.53,-0.2435,-0.0508,0.1926,1112.8446,0.148512,-401.969616,-401.961513,-401.960569,-402.002246,30.927,-1814.326184335,-1825.2398208631,-1835.315732876,-1691.9242787951 -gdb_87896,CC1OC11CC=CC1=O,2.76155,1.50012,1.116,4.1603,75.55,-0.2373,-0.0557,0.1816,1105.7111,0.135255,-421.845924,-421.837807,-421.836863,-421.878699,30.5,-1748.9792796021,-1758.99557826,-1768.478494268,-1633.4059270001 -gdb_87897,CN1CC11CC=CC1=O,2.67065,1.55641,1.15193,4.4414,79.73,-0.2258,-0.0467,0.1791,1097.0997,0.147756,-401.950336,-401.942256,-401.941312,-401.982926,30.954,-1802.227810815,-1813.15588005,-1823.231792063,-1679.8008049151 -gdb_87898,OC1CC11CC=CC1=O,2.64145,1.54239,1.14399,2.9739,75.54,-0.2373,-0.0415,0.1957,1075.7881,0.135989,-421.847251,-421.839234,-421.83829,-421.879785,30.663,-1749.8119840451,-1759.8910336031,-1769.373949611,-1634.0874017741 -gdb_87899,OC1CC11NC=CC1=O,2.70441,1.60225,1.17096,4.2122,73.12,-0.214,-0.028,0.1859,1037.479,0.124765,-437.8995,-437.891672,-437.890727,-437.931713,30.18,-1633.994530442,-1643.3029989481,-1652.192291442,-1524.445891749 -gdb_87900,CC1C=CCC11CC1O,2.35234,1.45245,1.21546,1.3274,83.63,-0.2323,0.0312,0.2635,1150.2233,0.182396,-387.085575,-387.076702,-387.075758,-387.119029,34.673,-2035.3530518961,-2048.4497922351,-2060.304692263,-1893.7198780331 -gdb_87901,CC1CC11CC=CC1C,2.5038,1.36981,1.13301,0.1359,90.64,-0.2329,0.0301,0.263,1227.9291,0.205956,-351.162436,-351.153267,-351.152323,-351.196085,35.898,-2219.9172539941,-2234.6059846661,-2247.646876704,-2065.291506286 -gdb_87902,CC1CC11CC=CC1O,2.47124,1.42323,1.14283,1.6496,83.72,-0.2475,0.0151,0.2626,1177.574,0.182706,-387.090146,-387.081284,-387.08034,-387.123774,34.525,-2038.2213955351,-2051.3250384731,-2063.179938501,-1896.6974082381 -gdb_87903,CC1CC11OC=NC1C,2.57839,1.46015,1.19296,1.6794,79.48,-0.233,0.0239,0.2569,1138.7507,0.170647,-403.157442,-403.148584,-403.14764,-403.191285,33.368,-1931.8460698551,-1944.0630425761,-1955.324946599,-1796.83437096 -gdb_87904,CC1N=COC11CC1O,2.52314,1.51924,1.22746,2.8307,72.27,-0.2351,0.024,0.2591,1075.0974,0.147102,-439.078708,-439.070233,-439.069289,-439.111995,32.122,-1746.1065434001,-1756.786119071,-1766.862031084,-1623.860887601 -gdb_87905,CC1NC11CC=CC1O,2.47944,1.45496,1.13484,1.5409,80.21,-0.2352,0.0091,0.2444,1157.6828,0.171345,-403.134879,-403.126137,-403.125193,-403.168535,33.731,-1917.6875842881,-1929.9773480531,-1941.239252076,-1782.5585412101 -gdb_87906,CC1OC11CC=CC1C,2.6116,1.38594,1.11517,1.7395,83.52,-0.2428,0.0236,0.2664,1197.8391,0.181588,-387.09433,-387.085289,-387.084344,-387.128072,34.568,-2040.8468931911,-2053.838212018,-2065.692484537,-1899.39444192 -gdb_87907,CC1OC11CC=CC1O,2.59272,1.42938,1.12231,2.7291,76.51,-0.2421,0.0061,0.2482,1149.1153,0.158356,-423.019165,-423.010453,-423.009509,-423.05271,33.192,-1857.3469463571,-1868.766982648,-1879.435890666,-1728.885813913 -gdb_87908,CN1CC11CC=CC1O,2.38258,1.61402,1.23305,2.9943,80.08,-0.2413,0.0198,0.2611,1098.2931,0.171212,-403.125923,-403.117493,-403.116549,-403.158754,33.103,-1912.067613684,-1924.5531602571,-1935.81506428,-1776.420875681 -gdb_87909,OC1CC11CC=CC1O,2.47537,1.47489,1.16501,1.2668,76.58,-0.2461,0.016,0.2621,1115.5889,0.159214,-423.013048,-423.004512,-423.003568,-423.046211,33.254,-1853.5084738041,-1865.038951679,-1875.707859697,-1724.8076329221 -gdb_87910,CC1CC11CC(=O)CO1,3.48794,1.11936,0.97371,2.0726,76.24,-0.2417,-0.0239,0.2179,1257.7309,0.157862,-423.037533,-423.028908,-423.027964,-423.071005,32.685,-1868.8730316691,-1880.3476612431,-1891.016569261,-1740.3660910681 -gdb_87911,CC1CC11CCC(=N)O1,3.73267,1.09314,0.99056,3.2083,81.46,-0.2411,0.0318,0.2729,1276.4755,0.171372,-403.166337,-403.157749,-403.156805,-403.19961,33.043,-1937.4277624101,-1949.8141625611,-1961.076066584,-1802.0583833851 -gdb_87912,CC1CC11CCC(=O)C1,3.81514,1.02137,0.92819,2.9294,82.78,-0.2327,-0.0125,0.2202,1334.3385,0.182245,-387.119483,-387.110639,-387.109695,-387.153146,34.068,-2056.6306270681,-2069.7455651681,-2081.600465196,-1915.1286025861 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-gdb_87933,CN1CC11COC(=N)C1,3.43684,1.14714,1.07533,3.7322,78.05,-0.2398,0.0295,0.2693,1204.1605,0.159829,-419.195139,-419.186795,-419.185851,-419.228218,31.888,-1806.897105284,-1818.5474373781,-1829.216345396,-1677.78336348 -gdb_87934,CN1CC11COC(=O)C1,3.50199,1.13648,1.06413,4.6618,72.8,-0.2431,0.0132,0.2563,1188.6199,0.147618,-439.097706,-439.089504,-439.08856,-439.130739,30.962,-1758.0279593821,-1768.87884501,-1778.954757023,-1635.622916297 -gdb_87935,OC1CC11CC(=O)CN1,3.42069,1.13032,0.97343,3.0625,72.19,-0.2216,-0.0163,0.2054,1219.8162,0.147335,-439.079879,-439.071481,-439.070537,-439.113142,32.165,-1746.8413564391,-1757.5692503031,-1767.645162316,-1624.580640424 -gdb_87936,OC1CC11CC(=O)CO1,3.07437,1.24101,1.05388,3.2238,69.01,-0.2403,-0.0219,0.2184,1152.2969,0.134378,-458.959743,-458.951502,-458.950558,-458.992757,31.375,-1683.7258737101,-1693.663733743,-1703.146649751,-1568.0464720871 -gdb_87937,OC1CC11CCC(=N)O1,3.4909,1.1641,1.04465,3.7763,74.22,-0.2434,0.0319,0.2753,1185.7854,0.147815,-439.088177,-439.079948,-439.079004,-439.121061,31.759,-1752.0484261211,-1762.8823690061,-1772.958281019,-1629.549884195 -gdb_87938,OC1CC11CCC(=O)C1,3.89123,1.03377,0.93725,3.3704,75.61,-0.2341,-0.0133,0.2208,1271.4033,0.158659,-423.041542,-423.033023,-423.032078,-423.074911,32.805,-1871.3887152501,-1882.9298607781,-1893.598141287,-1742.817141222 -gdb_87939,OC1CC11CCC(=O)N1,3.53086,1.11038,1.00404,4.6216,73.48,-0.2303,0.0371,0.2674,1212.2375,0.147972,-439.112324,-439.103909,-439.102965,-439.145468,32.3,-1767.2008859441,-1777.9181121551,-1787.994024168,-1644.865496358 -gdb_87940,OC1CC11CCC(=O)O1,3.50845,1.15974,1.04436,4.4835,69.11,-0.259,0.0153,0.2743,1166.1948,0.135644,-458.990869,-458.982785,-458.981841,-459.023679,30.803,-1703.2577188441,-1713.2940977901,-1722.777013798,-1587.4503053851 -gdb_87941,OC1CC11CNC(=O)C1,3.52673,1.09981,1.01282,4.6169,72.68,-0.2342,0.0397,0.274,1209.1591,0.148442,-439.112293,-439.103942,-439.102998,-439.145445,31.912,-1767.1814331651,-1777.9388199521,-1788.014731965,-1644.8510636511 -gdb_87942,OC1CC11CNC(=O)N1,4.11035,1.08285,0.97677,4.5835,69.51,-0.2307,0.0622,0.2929,1201.4113,0.137056,-455.168522,-455.160301,-455.159356,-455.201263,31.565,-1653.8614653821,-1663.811248086,-1673.293536585,-1537.650563636 -gdb_87943,OC1CC11CNC(=O)O1,3.97623,1.12427,1.01519,5.013,65.67,-0.2538,0.0531,0.3069,1161.8878,0.124491,-475.048833,-475.040709,-475.039765,-475.082036,30.286,-1591.0264791761,-1600.148577509,-1609.038497512,-1481.8430507211 -gdb_87944,OC1CC11COC(=N)C1,3.4471,1.13319,1.05024,4.2283,73.91,-0.2516,0.0327,0.2844,1192.2342,0.148182,-439.085452,-439.077228,-439.076284,-439.11842,31.526,-1750.338464096,-1761.175544526,-1771.251456539,-1627.8926329261 -gdb_87945,OC1CC11COC(=N)N1,4.17554,1.0951,0.98358,4.4626,71.11,-0.2221,0.0601,0.2822,1200.9937,0.136562,-455.138238,-455.130025,-455.129081,-455.171148,31.372,-1634.8579828261,-1644.8127856021,-1654.29570161,-1518.7531301011 -gdb_87946,OC1CC11COC(=N)O1,3.72149,1.17218,1.06859,4.7089,67.2,-0.2481,0.0508,0.2989,1139.2661,0.124067,-475.016224,-475.008252,-475.007308,-475.049063,29.982,-1570.5640381951,-1579.7815178961,-1588.6714378991,-1461.152196464 -gdb_87947,OC1CC11COC(=O)C1,3.52989,1.12014,1.03587,5.6415,68.69,-0.2586,0.0167,0.2753,1178.167,0.136027,-458.987964,-458.9799,-458.978956,-459.02085,30.564,-1701.4348051991,-1711.4837343251,-1720.966650333,-1585.6750824241 -gdb_87948,OC1CC11COC(=O)N1,4.16219,1.09307,0.9834,5.9639,65.8,-0.2449,0.054,0.2989,1180.0168,0.124548,-475.046018,-475.037939,-475.036995,-475.078956,30.299,-1589.2600413411,-1598.4103775791,-1607.300297582,-1479.910323001 -gdb_87949,OC1CC11COC(=O)O1,3.82239,1.15888,1.05417,5.942,62.03,-0.2753,0.0401,0.3154,1125.2259,0.112149,-494.924534,-494.91673,-494.915786,-494.95743,28.801,-1525.2986764801,-1533.733024949,-1542.0299489471,-1422.660166895 -gdb_87950,CC1=CC2(CC2O)CC1,2.96921,1.13832,0.95365,1.7118,87.36,-0.209,0.027,0.2359,1324.1783,0.182096,-387.094621,-387.085487,-387.084543,-387.128396,35.055,-2041.0294983101,-2053.9624588001,-2065.817358828,-1899.5977548361 -gdb_87951,CC1=CC2(CC2O)OC1,3.25415,1.14169,0.96614,1.0325,81.33,-0.2052,0.0234,0.2286,1279.8898,0.157538,-423.012821,-423.003867,-423.002923,-423.046461,33.781,-1853.366029261,-1864.6342083741,-1875.3031163921,-1724.9645101721 -gdb_87952,CC1=NC2(CC2O)CO1,3.19251,1.23079,1.01957,2.3625,75.01,-0.2274,0.0135,0.2409,1203.1625,0.147017,-439.091381,-439.082753,-439.081809,-439.124829,32.227,-1754.0589649571,-1764.6425317511,-1774.718443764,-1631.914338107 -gdb_87953,CC1CC11CCC(C)=C1,3.6082,0.99971,0.90876,0.2194,95.13,-0.2074,0.0349,0.2423,1429.8056,0.205618,-351.17186,-351.162371,-351.161427,-351.206026,36.369,-2225.83089881,-2240.3188266021,-2253.35971864,-2071.5295732551 -gdb_87954,CC1CC11COC(C)=N1,3.77319,1.07296,0.98154,1.0197,82.5,-0.22,0.0301,0.25,1305.9693,0.170494,-403.168408,-403.159394,-403.15845,-403.202183,33.676,-1938.7273335491,-1950.8464148661,-1962.108318889,-1803.672964042 -gdb_87955,CC1CC11COC(N)=N1,3.81182,1.08721,0.99333,1.3726,78.61,-0.2036,0.0586,0.2623,1262.5992,0.160083,-419.223576,-419.214877,-419.213933,-419.256952,33.261,-1824.741578717,-1836.1691451161,-1846.838053134,-1695.8142070861 -gdb_87956,CC1CC11OCC(C)=C1,3.72836,1.05091,0.96305,1.5938,88.77,-0.2027,0.0231,0.2258,1346.8764,0.181183,-387.092126,-387.082835,-387.081891,-387.126093,34.998,-2039.4638633551,-2052.298304932,-2064.15320496,-1898.1526016091 -gdb_87957,CC1NC11CCC(C)=C1,3.77908,1.0008,0.9026,1.5525,92.06,-0.2114,0.0232,0.2347,1411.2939,0.194307,-367.21859,-367.209237,-367.208292,-367.252708,35.555,-2106.550223036,-2120.234311799,-2132.681580323,-1958.596151016 -gdb_87958,CC1OC11CCC(C)=C1,3.86716,1.00493,0.90201,2.0719,87.63,-0.2281,0.0186,0.2468,1393.6718,0.181409,-387.1041,-387.094767,-387.093822,-387.138685,34.9,-2046.9776561211,-2059.78574232,-2071.640014839,-1906.054194937 -gdb_87959,NC1=NC2(CC2O)CO1,3.24648,1.25297,1.03605,3.4896,71.13,-0.2132,0.0429,0.2562,1158.468,0.136653,-455.147487,-455.13921,-455.138266,-455.18041,31.81,-1640.661813567,-1650.576455767,-1660.059371775,-1524.565118459 -gdb_87960,CC1CC11CC(C)CO1,3.0188,1.10301,0.95698,1.4598,86.36,-0.2194,0.0861,0.3055,1370.6887,0.205473,-388.293338,-388.283909,-388.282965,-388.327768,36.149,-2165.3835843491,-2179.9085351721,-2192.94942721,-2010.9918974981 -gdb_87961,CC1CC11CC(O)CO1,2.99077,1.13018,0.97416,1.014,79.04,-0.225,0.0669,0.2918,1301.8582,0.181949,-424.215285,-424.206106,-424.205162,-424.249757,34.938,-1980.0713915231,-1992.9754865991,-2004.830386627,-1838.8209981501 -gdb_87962,CC1CC11CCC(C)C1,3.4728,0.97668,0.88992,0.1034,93.32,-0.2523,0.0868,0.3391,1475.8985,0.229495,-352.37167,-352.361999,-352.361055,-352.406395,37.601,-2350.870852186,-2367.0216788281,-2381.248562876,-2183.54934239 -gdb_87963,CC1CC11CCC(C)O1,3.45076,1.05066,0.95231,1.2156,86.76,-0.2229,0.0874,0.3103,1382.031,0.205384,-388.297982,-388.288511,-388.287567,-388.332599,36.213,-2168.2977361451,-2182.7963315901,-2195.837223628,-2014.0233934771 -gdb_87964,CC1CC11CCC(O)C1,3.51434,0.98189,0.89483,1.3467,85.88,-0.2552,0.0747,0.3299,1413.2953,0.20605,-388.295161,-388.285748,-388.284803,-388.329736,36.388,-2166.5275332561,-2181.0625242231,-2194.102788752,-2012.2268352101 -gdb_87965,CC1CC11COC(C)C1,3.65963,0.99994,0.91767,1.3927,86.5,-0.2424,0.0925,0.3349,1410.2759,0.205596,-388.294198,-388.28474,-388.283796,-388.328939,35.979,-2165.923242089,-2180.4299951511,-2193.470887189,-2011.726710537 -gdb_87966,CC1CC11COC(C)O1,3.69216,1.06573,0.97733,1.0493,79.6,-0.2394,0.0869,0.3262,1322.6717,0.181278,-424.223428,-424.214134,-424.21319,-424.257993,34.626,-1985.1811973101,-1998.0131288511,-2009.868028879,-1843.9891622741 -gdb_87967,CC1CC2(CC2O)CO1,2.54335,1.40202,1.11499,2.4547,78.83,-0.2378,0.0747,0.3125,1178.7283,0.182247,-424.216069,-424.206987,-424.206043,-424.250353,34.601,-1980.5633585791,-1993.5283220281,-2005.3832220561,-1839.1949935141 -gdb_87968,CC1CC2(CN2C)CO1,2.70637,1.34651,1.10946,2.0156,82.08,-0.2301,0.081,0.311,1204.358,0.193958,-404.325673,-404.316489,-404.315545,-404.359914,34.98,-2037.06991652,-2050.8594267951,-2063.307322828,-1888.9370044351 -gdb_87969,CC1CCC2(CC2O)C1,3.4008,1.00411,0.91996,1.2125,86.14,-0.2505,0.0815,0.332,1397.4969,0.206072,-388.294568,-388.285266,-388.284321,-388.328834,36.303,-2166.1554204191,-2180.7600648851,-2193.800329414,-2011.660822092 -gdb_87970,CC1CCC2(CC2O)O1,2.71728,1.24334,1.20237,0.7461,78.43,-0.2238,0.0786,0.3024,1183.2668,0.181926,-424.21845,-424.209341,-424.208397,-424.252687,34.907,-1982.0574575081,-1995.0054782141,-2006.860378242,-1840.6595995201 -gdb_87971,CC1COC2(CC2O)C1,3.47185,1.07516,0.9836,2.9067,78.82,-0.2255,0.0747,0.3002,1302.9559,0.182229,-424.2161,-424.20714,-424.206196,-424.250296,34.54,-1980.5828113581,-1993.624330905,-2005.479230933,-1839.159225501 -gdb_87972,CC1NC11CCC(O)C1,3.73285,0.97936,0.88594,0.721,82.41,-0.2364,0.0722,0.3086,1396.7148,0.194711,-404.340852,-404.331568,-404.330624,-404.375191,35.599,-2046.594875631,-2060.3216350061,-2072.769531039,-1898.523459428 -gdb_87973,CC1NC11COC(C)C1,3.83333,0.99691,0.91235,2.1087,82.96,-0.2409,0.0769,0.3178,1393.1989,0.194155,-404.339232,-404.329901,-404.328957,-404.373692,35.257,-2045.578311051,-2059.2755775031,-2071.723473536,-1897.582823437 -gdb_87974,CC1OC11CCC(C)C1,3.81189,0.97776,0.88105,1.6858,86.2,-0.25,0.0831,0.3331,1440.8913,0.205336,-388.304052,-388.294613,-388.293669,-388.338372,36.174,-2172.1067157751,-2186.6253915081,-2199.666283546,-2017.646002934 -gdb_87975,CC1OC11CCC(O)C1,3.85862,0.98179,0.88537,1.7917,78.81,-0.2535,0.0687,0.3222,1378.9302,0.181842,-424.227423,-424.218233,-424.217289,-424.261619,34.975,-1987.6880957651,-2000.5852882421,-2012.44018827,-1846.2645099081 -gdb_87976,CC1OC11COC(C)C1,3.07705,1.09639,1.08951,2.2935,77.98,-0.245,0.079,0.324,1266.3328,0.181492,-424.222219,-424.213044,-424.2121,-424.256517,34.521,-1984.4225389291,-1997.3291440411,-2009.184044069,-1843.06295899 -gdb_87977,CC1OCC2(CC2O)O1,3.57068,1.09878,1.01514,1.9483,72.62,-0.2354,0.0741,0.3094,1247.3986,0.157744,-460.145034,-460.13614,-460.135196,-460.17915,33.358,-1799.6550239151,-1810.9602260591,-1821.6291340771,-1671.296175438 -gdb_87978,CN1CC11CCC(O)C1,3.53956,1.01387,0.92749,2.4868,82.83,-0.2215,0.0718,0.2933,1360.6866,0.19432,-404.328726,-404.319563,-404.318619,-404.36284,35.411,-2038.9857014971,-2052.7883894611,-2065.236285494,-1890.773095769 -gdb_87979,OC1CC11CC(O)CO1,2.96145,1.18281,1.00608,0.9135,71.9,-0.2309,0.0678,0.2986,1225.6143,0.158408,-460.137364,-460.128521,-460.127577,-460.171344,33.665,-1794.8420298851,-1806.179234988,-1816.848143006,-1666.3978401841 -gdb_87980,OC1CC11CCC(O)C1,3.43619,1.012,0.92699,1.5007,78.76,-0.2525,0.0732,0.3257,1334.2246,0.182594,-424.218154,-424.20911,-424.208166,-424.252207,35.095,-1981.8717148441,-1994.860523635,-2006.715423663,-1840.3583952001 -gdb_87981,CC1(C)CCC11CC1O,2.16365,1.50409,1.2783,1.2944,85.7,-0.2475,0.0752,0.3228,1162.4909,0.203881,-388.268237,-388.258449,-388.257505,-388.302044,38.342,-2149.6324809401,-2163.9321560321,-2176.97304807,-1994.8498559821 -gdb_87982,CC1(C)COC11CC1O,2.20742,1.51145,1.29004,1.5529,78.59,-0.2241,0.0632,0.2873,1126.3839,0.179818,-424.189899,-424.180228,-424.179283,-424.224194,36.818,-1964.1414480491,-1976.736808697,-1988.591081216,-1822.779985583 -gdb_87983,CC1(C)OCC11CC1O,2.27451,1.47485,1.27909,2.8172,78.54,-0.2363,0.0697,0.306,1128.0545,0.179737,-424.194149,-424.184478,-424.183534,-424.228219,36.842,-1966.8083612991,-1979.403721947,-1991.258621975,-1825.3057093081 -gdb_87984,CC1(O)CCC11CC1O,2.19406,1.59133,1.32024,2.8271,78.43,-0.243,0.0598,0.3029,1099.1266,0.180558,-424.200792,-424.191414,-424.19047,-424.234421,36.798,-1970.976903586,-1983.756124371,-1995.611024399,-1829.1975201261 -gdb_87985,CC1(O)COC11CC1O,2.22056,1.61015,1.32803,2.1705,70.95,-0.2348,0.0516,0.2864,1061.3537,0.156773,-460.119169,-460.110051,-460.109107,-460.152851,35.014,-1783.4245036301,-1794.589143758,-1805.258051776,-1654.793316247 -gdb_87986,CC1CC11CCC1(C)C,2.42601,1.24546,1.18695,0.0787,92.81,-0.2509,0.0829,0.3339,1280.3618,0.227296,-352.347195,-352.336977,-352.336033,-352.381776,39.631,-2335.512569411,-2351.3201486301,-2365.547032678,-2168.1006983191 -gdb_87987,CC1CC11CCC1(C)O,2.47811,1.26435,1.19676,1.3396,86.16,-0.243,0.0742,0.3171,1232.2111,0.203798,-388.276508,-388.266579,-388.265635,-388.310583,38.461,-2154.822607879,-2169.0338042021,-2182.07469624,-2000.2081553331 -gdb_87988,CC1CC11COC1(C)C,2.55832,1.23726,1.19795,1.7455,85.56,-0.2365,0.0813,0.3178,1239.9689,0.203238,-388.273793,-388.263759,-388.262815,-388.308222,38.139,-2153.1189209441,-2167.2642288221,-2180.30512086,-1998.7266065841 -gdb_87989,CC1CC11OCC1(C)C,2.54278,1.26151,1.22325,1.6431,85.83,-0.2215,0.0803,0.3018,1229.5974,0.20333,-388.270195,-388.260134,-388.25919,-388.304969,38.059,-2150.8611435621,-2164.9895086971,-2178.030400735,-1996.6853198071 -gdb_87990,CC1CC11OCC1(C)O,2.59464,1.27805,1.22481,2.3859,79.17,-0.2237,0.0663,0.29,1184.9501,0.179584,-424.196686,-424.18686,-424.185916,-424.231004,36.991,-1968.4003516321,-1980.8984483851,-1992.7533484131,-1827.053321873 -gdb_87991,CC1NC11CCC1(C)O,2.52984,1.27695,1.19499,2.672,82.7,-0.2306,0.0655,0.2961,1211.9115,0.192531,-404.322538,-404.312713,-404.311769,-404.356584,37.652,-2035.102675805,-2048.489952811,-2060.937848844,-1886.847399465 -gdb_87992,CC1NC11COC1(C)C,2.61198,1.23966,1.19529,1.9975,82.13,-0.2398,0.067,0.3068,1221.8257,0.191847,-404.318632,-404.308706,-404.307762,-404.352999,37.384,-2032.651625651,-2045.975524248,-2058.423420281,-1884.5977797 -gdb_87993,CC1OC11CCC1(C)C,2.54073,1.26351,1.18408,1.6663,85.75,-0.2498,0.0831,0.333,1241.6878,0.20334,-388.27978,-388.26982,-388.268876,-388.313959,38.132,-2156.8758173271,-2171.067560871,-2184.108452909,-2002.326625717 -gdb_87994,CC1OC11CCC1(C)O,2.62021,1.27937,1.18606,2.9375,79.01,-0.2514,0.0678,0.3191,1196.6514,0.17942,-424.203215,-424.193453,-424.192509,-424.237295,37.083,-1972.4973578931,-1985.035615222,-1996.89051525,-1831.0009809921 -gdb_87995,CC1OC11COC1(C)C,2.66549,1.24593,1.1946,1.8783,78.57,-0.2473,0.0808,0.3281,1205.5874,0.179047,-424.204273,-424.194389,-424.193444,-424.23867,36.707,-1973.1612624151,-1985.622963646,-1997.477236165,-1831.863805867 -gdb_87996,CN1CC11CCC1(C)C,2.45403,1.30396,1.23788,1.0411,89.75,-0.2216,0.0845,0.3061,1228.67,0.215662,-368.382945,-368.372933,-368.371989,-368.417144,38.653,-2209.341844817,-2224.389510637,-2238.02339868,-2048.067639254 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-gdb_88157,CC1CC11OCCC1O,2.52264,1.41323,1.21199,2.3513,79.22,-0.2233,0.0676,0.2909,1154.917,0.182139,-424.217155,-424.208066,-424.207122,-424.251238,34.718,-1981.2448333531,-1994.205404239,-2006.0603042671,-1839.750338979 -gdb_88158,CC1CC11OCOC1C,2.36668,1.5143,1.19218,1.2864,78.38,-0.2428,0.0819,0.3247,1152.5744,0.181716,-424.218482,-424.209293,-424.208349,-424.252612,34.425,-1982.0775377961,-1994.975357782,-2006.8302578101,-1840.612536345 -gdb_88159,CC1CCCC11CC1O,2.25978,1.44542,1.14007,1.1333,85.38,-0.2513,0.0785,0.3298,1212.2608,0.206353,-388.293497,-388.28433,-388.283386,-388.327397,36.15,-2165.4833582801,-2180.1727164611,-2193.213608499,-2010.7590916591 -gdb_88160,CC1CCOC11CC1O,2.35444,1.39494,1.27472,0.8847,78.38,-0.2239,0.0791,0.303,1144.5418,0.181904,-424.214434,-424.205189,-424.204245,-424.248624,34.919,-1979.5373813641,-1992.4000608461,-2004.2549608741,-1838.110030453 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-gdb_88165,CC1NC11COCC1C,2.61742,1.30204,1.13917,2.2187,81.65,-0.2417,0.0713,0.313,1214.0604,0.194581,-404.333299,-404.324069,-404.323124,-404.367279,35.016,-2041.855300154,-2055.6159450151,-2068.063213539,-1893.55860822 -gdb_88166,CC1NC11COCC1O,2.65328,1.32836,1.15664,0.641,74.74,-0.2387,0.073,0.3117,1162.9766,0.17138,-440.258869,-440.250041,-440.249097,-440.292505,33.548,-1858.816572435,-1871.0517429171,-1882.31364694,-1723.418955505 -gdb_88167,CC1OC11CCCC1C,2.3316,1.41044,1.05671,1.7199,85.28,-0.2485,0.0785,0.327,1264.9839,0.205699,-388.302356,-388.293031,-388.292087,-388.336498,36.022,-2171.042460511,-2185.63267227,-2198.673564308,-2016.470051068 -gdb_88168,CC1OC11CCCC1O,2.40673,1.4222,1.0773,1.9649,78.44,-0.2449,0.0616,0.3066,1211.494,0.181995,-424.22647,-424.217294,-424.216349,-424.260423,34.954,-1987.0900796881,-1999.9960572911,-2011.85032981,-1845.514009144 -gdb_88169,CC1OC11CCOC1C,2.67788,1.31008,1.1143,2.4867,77.79,-0.2442,0.076,0.3203,1206.1182,0.181589,-424.221714,-424.212513,-424.211568,-424.255988,34.531,-1984.1056468841,-1996.9959367621,-2008.850209281,-1842.7310067291 -gdb_88170,CC1OC11COCC1C,2.67068,1.30972,1.13167,1.7077,77.97,-0.2518,0.0833,0.3351,1199.7777,0.181664,-424.21923,-424.210057,-424.209112,-424.253158,34.417,-1982.546914528,-1995.454774658,-2007.309047177,-1840.9551562591 -gdb_88171,CC1OC11COCC1O,2.46054,1.43732,1.09383,1.6973,71.22,-0.242,0.0531,0.2951,1162.0749,0.158095,-460.141137,-460.132164,-460.13122,-460.174978,33.308,-1797.2096213421,-1808.465250275,-1819.134158293,-1668.6782078901 -gdb_88172,CC1OCCC11CC1O,2.52233,1.45004,1.12716,2.703,78.38,-0.2356,0.0716,0.3072,1160.163,0.182405,-424.214171,-424.20518,-424.204236,-424.248088,34.593,-1979.3723464971,-1992.3944132651,-2004.249313293,-1837.773685629 -gdb_88173,CC1OCCC11CN1C,2.48231,1.38881,1.19423,1.303,82.16,-0.2266,0.0795,0.3062,1181.4738,0.194205,-404.324161,-404.315027,-404.314083,-404.359068,34.887,-2036.1211229121,-2049.942008637,-2062.38990467,-1888.406131821 -gdb_88174,CC1OCOC11CC1O,2.38079,1.482,1.23241,2.1345,71.5,-0.2424,0.0711,0.3136,1104.2069,0.158248,-460.140576,-460.131789,-460.130845,-460.174452,33.108,-1796.8575887931,-1808.2299344,-1818.898842418,-1668.348138156 -gdb_88175,CN1CC11CCCC1O,2.28563,1.53332,1.1657,2.931,82.11,-0.2354,0.0801,0.3155,1171.181,0.195317,-404.335366,-404.326587,-404.325642,-404.36873,34.548,-2043.1523612571,-2057.1960126771,-2069.643281201,-1894.4691237791 -gdb_88176,CN1CC11COCC1O,2.3165,1.56897,1.19437,2.7851,75.1,-0.2428,0.0776,0.3204,1116.6584,0.171267,-440.250984,-440.242362,-440.241418,-440.284395,32.962,-1853.8686639701,-1866.2331013061,-1877.495005329,-1718.329857515 -gdb_88177,OC1CC11CCCC1O,2.26675,1.46439,1.11215,0.9329,78.1,-0.2518,0.0778,0.3296,1180.9529,0.183035,-424.21949,-424.210544,-424.2096,-424.253265,34.879,-1982.7100668681,-1995.7603715411,-2007.615271569,-1841.022299722 -gdb_88178,OC1CC11COCC1O,2.57467,1.3828,1.18895,2.2822,71.22,-0.2457,0.0741,0.3197,1115.7246,0.159225,-460.13788,-460.129247,-460.128303,-460.171259,33.051,-1795.1658245291,-1806.6348065221,-1817.3037145401,-1666.344501919 -gdb_88179,OC1CC11OCCC1O,2.45206,1.49793,1.22186,2.1449,71.18,-0.2334,0.058,0.2914,1091.53,0.158945,-460.139815,-460.131224,-460.13028,-460.173219,33.188,-1796.3800544441,-1807.875391815,-1818.5442998331,-1667.5744195591 -gdb_88180,CC1CC11CCCC=C1,3.18797,1.16304,1.01758,0.3328,93.41,-0.2178,0.032,0.2498,1303.219,0.207439,-351.170597,-351.16184,-351.160896,-351.203716,34.865,-2225.038354943,-2239.9856193231,-2253.026511361,-2070.080027465 -gdb_88181,CC1CC11CCOC=N1,3.45249,1.20546,1.0612,1.9667,81.51,-0.2281,0.0272,0.2553,1205.1451,0.172363,-403.156886,-403.148598,-403.147654,-403.189641,32.166,-1931.4971748511,-1944.0718277021,-1955.333731725,-1795.8027461641 -gdb_88182,CC1CC11COCC=C1,3.3053,1.19513,1.04409,1.3062,86.45,-0.2266,0.0236,0.2502,1242.7768,0.1834,-387.084682,-387.076168,-387.075224,-387.117596,33.296,-2034.792686359,-2048.1147024291,-2059.969602457,-1892.8206576361 -gdb_88183,CC1CC11OCCC=C1,3.28045,1.24808,1.0885,0.8802,87.03,-0.2185,0.0236,0.2421,1215.8131,0.183201,-387.09003,-387.08154,-387.080596,-387.122864,33.442,-2038.1486044911,-2051.4856807771,-2063.340580805,-1896.126375048 -gdb_88184,CC1NC11CCCC=C1,3.32182,1.16933,1.01379,1.2006,90.52,-0.2199,0.0188,0.2387,1282.2915,0.196175,-367.216916,-367.208308,-367.207364,-367.249943,34.018,-2105.49977297,-2119.651355938,-2132.099251971,-1956.861088631 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-gdb_88193,CC1CC11CCCCC1,3.084,1.1468,0.98655,0.0954,92.87,-0.2515,0.084,0.3355,1351.5652,0.23125,-352.376849,-352.367848,-352.366904,-352.409999,36.273,-2354.120721297,-2370.6919789691,-2384.918863017,-2185.8108848261 -gdb_88194,CC1CC11CCCCO1,3.199,1.20259,1.03326,1.1345,86.15,-0.2361,0.0879,0.324,1279.1861,0.207066,-388.296923,-388.288178,-388.287234,-388.329853,34.88,-2167.6332041141,-2182.5873710931,-2195.628263131,-2012.3002537631 -gdb_88195,CC1CC11CCCOC1,3.21794,1.16564,1.00828,1.3804,86,-0.241,0.0836,0.3247,1293.6222,0.207332,-388.293408,-388.284645,-388.2837,-388.326453,34.658,-2165.4275099791,-2180.3703817961,-2193.410646325,-2010.1667231631 -gdb_88196,CC1CC11CCOCC1,3.25676,1.14819,0.99808,1.3168,85.88,-0.2359,0.0861,0.322,1297.5425,0.20733,-388.293799,-388.285054,-388.28411,-388.32681,34.675,-2165.672865998,-2180.6270329771,-2193.667925015,-2010.3907438761 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-gdb_88213,OC1CC11COCCO1,3.32799,1.25982,1.07461,1.4717,72.11,-0.2339,0.073,0.3068,1157.5733,0.159609,-460.132501,-460.124335,-460.12339,-460.16495,31.994,-1791.7904536181,-1803.552482314,-1814.220762823,-1662.385547638 -gdb_88214,OC1CC11COCOC1,3.38087,1.21223,1.04282,2.4355,71.28,-0.2576,0.0649,0.3224,1173.6622,0.160315,-460.13634,-460.128266,-460.127322,-460.168836,31.448,-1794.1994606691,-1806.0192201931,-1816.6881282111,-1664.824047612 -gdb_88215,CC(=O)C#CC1CC1O,3.77403,0.74515,0.67077,3.7702,83.42,-0.2524,-0.0514,0.201,1677.0058,0.132508,-421.79905,-421.789054,-421.78811,-421.835704,34.563,-1719.5654227361,-1728.4026319831,-1737.885547991,-1606.4261775451 -gdb_88216,CC1CC1C#CC(C)=O,3.64506,0.71664,0.65304,3.6529,90.81,-0.2484,-0.0415,0.2069,1771.8293,0.156558,-385.878032,-385.867844,-385.8669,-385.914766,35.624,-1905.4605714231,-1915.9550319391,-1926.623939957,-1779.2565888521 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-gdb_88221,CC1OC1C#CC(N)=O,3.8775,0.68411,0.66768,2.6741,77.81,-0.2593,-0.0307,0.2286,1701.4469,0.121878,-437.867745,-437.857924,-437.85698,-437.904266,33.811,-1614.0679821471,-1622.1258252161,-1631.015745219,-1507.2226522261 -gdb_88222,CN1CC1C#CC(C)=O,3.88508,0.72623,0.65422,2.4995,87.83,-0.2406,-0.051,0.1895,1728.8274,0.144714,-401.906843,-401.89682,-401.895875,-401.943456,34.621,-1774.935561878,-1784.6443811261,-1794.71966563,-1655.0330246851 -gdb_88223,CN1CC1C#CC(N)=O,3.98481,0.73224,0.65994,3.0682,82.92,-0.2365,-0.0249,0.2116,1679.265,0.134224,-417.976639,-417.966603,-417.965658,-418.013443,34.46,-1670.129008698,-1678.9404900761,-1688.422778575,-1556.7236996911 -gdb_88224,NC(=O)C#CC1CC1O,3.86578,0.75651,0.67718,4.4932,78.66,-0.2479,-0.0245,0.2234,1623.6351,0.121987,-437.868853,-437.858793,-437.857849,-437.906092,34.382,-1614.763262119,-1622.6711305371,-1631.56105054,-1508.3684836601 -gdb_88225,[NH3+]C1CC1C#CC([O-])=O,3.87357,0.71938,0.65631,5.713,78.67,-0.2455,-0.0406,0.205,1668.5645,0.12325,-437.86339,-437.853914,-437.852969,-437.899692,33.151,-1611.3351804521,-1619.6095141261,-1628.49880662,-1504.3524260601 -gdb_88226,CC1CC1C#CC1CC1,3.8863,0.71578,0.65349,0.3008,95.7,-0.2243,0.0513,0.2756,1797.0325,0.181907,-349.908883,-349.899201,-349.898257,-349.945119,35.575,-2061.153084431,-2073.7427974981,-2085.597697526,-1921.521664278 -gdb_88227,CC1CC1C#CC1CN1,3.85834,0.72449,0.66217,2.1823,91.97,-0.2276,0.0353,0.2629,1747.5432,0.170815,-365.947965,-365.938458,-365.937513,-365.983802,34.553,-1937.0732198251,-1948.8835667141,-1960.144843228,-1803.5687975481 -gdb_88228,CC1CC1C#CC1CO1,3.81414,0.72708,0.66728,2.1842,88.06,-0.2375,0.0252,0.2627,1720.3873,0.157714,-385.82692,-385.817435,-385.816491,-385.863775,33.865,-1873.387331415,-1884.3229307581,-1894.991838776,-1747.259277433 -gdb_88229,CC1NC1C#CC1CC1,3.88862,0.71613,0.65588,1.3354,92.11,-0.2315,0.0399,0.2714,1772.7172,0.170466,-365.948495,-365.938929,-365.937985,-365.984854,34.723,-1937.405799595,-1949.179123453,-1960.441027476,-1804.228937016 -gdb_88230,CC1NC1C#CC1CN1,4.34247,0.6754,0.64095,2.727,89.03,-0.2318,0.0249,0.2567,1797.0137,0.159368,-381.987449,-381.978037,-381.977093,-382.023861,33.685,-1813.2456138371,-1824.226393828,-1834.895301846,-1686.479383202 -gdb_88231,CC1NC1C#CC1CO1,3.84907,0.72509,0.66767,1.9696,84.48,-0.241,0.0161,0.2571,1702.9591,0.146354,-401.866117,-401.856798,-401.855854,-401.902308,32.984,-1749.379630344,-1759.5302159281,-1769.606127941,-1629.212284353 -gdb_88232,CC1OC1C#CC1CC1,3.83029,0.72593,0.66884,2.2616,88.04,-0.2358,0.0263,0.2621,1729.0111,0.157587,-385.831988,-385.822512,-385.821568,-385.868229,34.012,-1876.5675470271,-1887.508793951,-1898.177701969,-1750.054202519 -gdb_88233,CC1OC1C#CC1CN1,4.6673,0.6602,0.62979,2.2851,85.48,-0.24,0.01,0.25,1800.3446,0.14643,-401.870397,-401.861061,-401.860117,-401.906729,32.99,-1752.0653688641,-1762.205286795,-1772.281198808,-1631.986501642 -gdb_88234,CC1OC1C#CC1CO1,3.91453,0.72575,0.6699,0.5914,80.5,-0.2511,0.0027,0.2538,1677.9919,0.133482,-421.748861,-421.739634,-421.73869,-421.784901,32.259,-1688.071373535,-1697.3911372031,-1706.874053211,-1574.5468378181 -gdb_88235,CN1CC1C#CC1CC1,4.21394,0.7005,0.66202,1.7323,92.55,-0.219,0.0361,0.2552,1769.3459,0.170081,-365.939385,-365.92986,-365.928916,-365.97555,34.571,-1931.689192605,-1943.4882443321,-1954.750148355,-1798.39059328 -gdb_88236,CN1CC1C#CC1CN1,4.29956,0.71224,0.65654,1.3156,88.91,-0.228,0.026,0.254,1730.1838,0.159001,-381.977939,-381.968598,-381.967654,-382.013695,33.529,-1807.278003247,-1818.303336377,-1828.972244395,-1680.100126708 -gdb_88237,CN1CC1C#CC1CO1,4.23147,0.71775,0.66231,2.4215,84.78,-0.2305,0.0164,0.2469,1697.9141,0.145973,-401.856419,-401.847151,-401.846207,-401.892383,32.816,-1743.2940480621,-1753.4766366051,-1763.552548618,-1622.984257528 -gdb_88238,OC1CC1C#CC1CC1,4.21717,0.72563,0.66335,1.7438,88.67,-0.2304,0.0389,0.2693,1723.7651,0.15804,-385.831375,-385.821942,-385.820998,-385.867575,34.389,-1876.18288401,-1887.1511138211,-1897.820021839,-1749.6438116331 -gdb_88239,OC1CC1C#CC1CN1,4.18428,0.73395,0.67145,0.7258,85,-0.2355,0.0219,0.2574,1676.5036,0.14681,-401.869782,-401.860462,-401.859517,-401.905701,33.44,-1751.6794508291,-1761.829408904,-1771.904693408,-1631.3414223901 -gdb_88240,OC1CC1C#CC1CO1,3.97136,0.74699,0.68823,1.597,80.79,-0.2384,0.0187,0.2571,1635.5834,0.133885,-421.74884,-421.739531,-421.738586,-421.78487,32.727,-1688.058195846,-1697.3265037761,-1706.808792275,-1574.527385039 -gdb_88241,CC1CC1C#CCC#C,3.11017,0.77307,0.66561,0.6491,90.67,-0.2314,0.0374,0.2689,1711.4397,0.15666,-348.682286,-348.672195,-348.671251,-348.719191,36.259,-1919.304047472,-1929.8600038701,-1940.528911888,-1793.4633926121 -gdb_88242,CC1CC1C#CCC#N,3.40489,0.73728,0.63881,3.9931,86.37,-0.2495,0.0195,0.2689,1729.463,0.146344,-364.789996,-364.780261,-364.779317,-364.827081,34.182,-1838.288870518,-1848.1790398671,-1858.25495188,-1718.9385412451 -gdb_88243,CC1NC1C#CCC#C,3.45501,0.7246,0.62984,1.4241,87.59,-0.2397,0.0318,0.2714,1761.1462,0.145206,-364.721844,-364.711864,-364.710919,-364.759105,35.409,-1795.52287715,-1805.259306794,-1815.334591298,-1676.282989461 -gdb_88244,CC1NC1C#CCC#N,3.52906,0.71882,0.62904,3.9617,82.81,-0.2537,0.0124,0.2662,1732.9839,0.134956,-380.829086,-380.819496,-380.818552,-380.865917,33.307,-1714.2140259841,-1723.3060038851,-1732.788919893,-1601.0816833921 -gdb_88245,CC1OC1C#CCC#C,3.40917,0.741,0.63626,1.5735,83.37,-0.2518,0.0192,0.271,1719.3471,0.132376,-384.60479,-384.59492,-384.593976,-384.641817,34.657,-1734.341377159,-1743.258280049,-1752.741196057,-1621.692216497 -gdb_88246,CC1OC1C#CCC#N,3.49019,0.73364,0.63435,2.4495,78.65,-0.2676,0.0006,0.2682,1693.9168,0.122098,-400.711311,-400.701821,-400.700877,-400.748005,32.575,-1652.5800920041,-1660.846268061,-1669.736188064,-1546.099344812 -gdb_88247,CN1CC1C#CCC#C,3.36957,0.73475,0.67796,0.9037,87.5,-0.2242,0.031,0.2552,1695.9927,0.144877,-364.712347,-364.702429,-364.701485,-364.749174,35.227,-1789.563424177,-1799.338759379,-1809.414671392,-1670.051197582 -gdb_88248,CN1CC1C#CCC#N,3.72913,0.72386,0.64081,3.9253,83.28,-0.2363,0.0071,0.2434,1703.7913,0.134628,-380.819072,-380.809553,-380.808609,-380.855598,33.13,-1707.930150858,-1717.0666818981,-1726.549597906,-1594.606418021 -gdb_88249,OC1CC1C#CCC#C,3.53652,0.76469,0.66324,1.5254,83.87,-0.2442,0.028,0.2722,1664.4552,0.132605,-384.604602,-384.594585,-384.593641,-384.641922,35.176,-1734.223405467,-1743.0480645341,-1752.530980542,-1621.7581049421 -gdb_88250,OC1CC1C#CCC#N,3.65534,0.73024,0.64537,3.7095,79.42,-0.2495,0.0146,0.2641,1679.9026,0.122641,-400.711505,-400.702047,-400.701103,-400.74792,32.942,-1652.7018287501,-1660.988085095,-1669.878005098,-1546.0460065471 -gdb_88251,CC1CC1C#CCC=O,4.15164,0.61278,0.57209,3.0508,87.91,-0.2359,-0.0259,0.2101,1938.7011,0.156342,-385.864632,-385.854459,-385.853515,-385.903075,35.19,-1897.051950823,-1907.5558239741,-1918.224731992,-1771.9203811331 -gdb_88252,CC1NC1C#CCC=O,3.63452,0.66238,0.58854,3.5361,83.95,-0.2408,-0.0287,0.2121,1851.177,0.144989,-401.903836,-401.893832,-401.892888,-401.941596,34.302,-1773.0486423151,-1782.769384234,-1792.845296247,-1653.865857945 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-gdb_88269,CC1OC1C(=O)C(N)=N,3.15701,1.06696,0.95154,3.0519,72.63,-0.2524,-0.0644,0.188,1283.7876,0.134434,-455.147958,-455.13865,-455.137706,-455.182501,33.877,-1640.9573703061,-1650.225050727,-1659.707966735,-1525.8772397781 -gdb_88270,CC1OC1C(=O)C(N)=O,3.19005,1.05743,0.94968,2.1988,67.34,-0.2452,-0.0766,0.1686,1268.2902,0.122213,-475.049326,-475.040099,-475.039155,-475.084,32.944,-1591.3358411131,-1599.765797019,-1608.6557170221,-1483.075478397 -gdb_88271,CN1CC1C(=O)C(C)=O,3.23323,1.04753,0.92528,1.1848,76.28,-0.2295,-0.0882,0.1414,1325.4725,0.144532,-439.082416,-439.072677,-439.071733,-439.118018,34.261,-1748.4333467721,-1758.319751067,-1768.39566308,-1627.640374308 -gdb_88272,CN1CC1C(=O)C(N)=N,3.25255,1.07127,0.94678,2.3257,78.01,-0.2267,-0.0607,0.1661,1293.847,0.147061,-435.256561,-435.247233,-435.246288,-435.290969,34.408,-1696.835791738,-1706.979474723,-1717.054759227,-1574.933383362 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-gdb_88377,CC1NC1C(C)(O)C#N,2.12791,1.43133,1.16275,4.6144,75.56,-0.2684,0.0246,0.2929,1170.2167,0.157531,-419.192833,-419.182943,-419.181998,-419.227965,36.278,-1805.45006953,-1816.1302727101,-1826.798553219,-1677.624603703 -gdb_88378,CC1OC1C(C)(C)C#C,2.07538,1.39234,1.19224,1.8327,84.21,-0.2584,0.052,0.3104,1211.9441,0.178388,-387.041601,-387.031115,-387.030171,-387.076671,39.062,-2007.7589711301,-2019.843539452,-2031.69843948,-1867.139851811 -gdb_88379,CC1OC1C(C)(C)C#N,2.11057,1.40616,1.20527,4.3288,78.94,-0.2737,0.0342,0.308,1183.3879,0.168118,-403.150777,-403.140582,-403.139638,-403.185858,37.023,-1927.6637223701,-1939.041715558,-1950.303619581,-1793.428879617 -gdb_88380,CC1OC1C(C)(N)C#N,2.13726,1.41818,1.18572,4.6094,75.62,-0.2636,0.0276,0.2912,1165.9293,0.157176,-419.192463,-419.182422,-419.181478,-419.2274,36.562,-1805.2178912,-1815.803340521,-1826.472248539,-1677.2700611181 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-gdb_88385,CN1CC1C(C)(N)C#N,2.17924,1.44097,1.13865,4.3661,79.53,-0.231,0.0253,0.2563,1180.039,0.169441,-399.294714,-399.28463,-399.283686,-399.329398,37.292,-1857.110375464,-1868.557394642,-1879.819298665,-1722.2662214721 -gdb_88386,CN1CC1C(C)(O)C#C,2.09718,1.39668,1.23573,1.5663,80.97,-0.2225,0.029,0.2514,1166.3878,0.167159,-403.072059,-403.061834,-403.06089,-403.106453,38.47,-1878.2674689081,-1889.626636826,-1900.888540849,-1743.601527472 -gdb_88387,CN1CC1C(C)(O)C#N,2.12712,1.40822,1.25414,2.1429,75.83,-0.2383,0.0107,0.249,1137.5636,0.156832,-419.179081,-419.169209,-419.168265,-419.213348,36.399,-1796.820565762,-1807.5120641041,-1818.180972122,-1668.45230465 -gdb_88388,CC(C)(C=O)C1CC1O,2.36978,1.24314,1.08887,3.9874,79.14,-0.2352,-0.0107,0.2245,1236.6012,0.179449,-424.217819,-424.207621,-424.206677,-424.252651,37.999,-1981.6614993291,-1993.9261627341,-2005.7810627621,-1840.637009196 -gdb_88389,CC(O)(C=O)C1CC1O,2.21232,1.391,1.21126,3.0338,71.81,-0.237,-0.0203,0.2168,1140.7147,0.156036,-460.152535,-460.142828,-460.141884,-460.187267,36.094,-1804.3619689241,-1815.157006251,-1825.825914269,-1676.3896659911 -gdb_88390,CC1CC1C(C)(C)C=O,2.05382,1.36864,1.14481,2.5299,85.73,-0.2469,-0.0213,0.2256,1252.4153,0.202913,-388.293068,-388.282526,-388.281582,-388.328389,39.279,-2165.2141569191,-2179.0406902251,-2192.081582263,-2011.3815805871 -gdb_88391,CC1CC1C(C)(O)C=O,2.18217,1.28175,1.1465,1.4457,79.18,-0.2457,-0.0304,0.2153,1232.7348,0.179119,-424.221788,-424.211459,-424.210515,-424.25741,38.014,-1984.1520825501,-1996.3345422761,-2008.189442304,-1843.6233245271 -gdb_88392,CC1CN1C(C)(C)C=O,2.07761,1.45264,1.17231,1.9416,83.38,-0.2185,-0.0252,0.1933,1205.7166,0.190259,-404.327813,-404.317268,-404.316324,-404.363111,38.848,-2038.41278578,-2051.3482563061,-2063.796152339,-1890.943150708 -gdb_88393,CC1NC1C(C)(O)C=O,2.52371,1.19995,1.08117,1.6298,75.86,-0.2436,-0.0296,0.214,1234.2283,0.167761,-440.264054,-440.253799,-440.252854,-440.29966,37.295,-1862.0702066,-1873.4099217391,-1884.671198253,-1727.9087824001 -gdb_88394,CC1OC1C(C)(C)C=O,2.12702,1.38789,1.15121,2.344,78.67,-0.2456,-0.0222,0.2235,1208.4429,0.178462,-424.222474,-424.21199,-424.211046,-424.258025,37.884,-1984.582553724,-1996.6677495551,-2008.522649583,-1844.0092425621 -gdb_88395,CC1OC1C(C)(O)C=O,2.46055,1.17016,1.12792,2.0056,72.38,-0.2497,-0.0388,0.2109,1220.1406,0.155116,-460.146824,-460.136817,-460.135873,-460.182119,36.376,-1800.7782650251,-1811.3850496521,-1822.0539576701,-1673.159249659 -gdb_88396,CN1CC1C(C)(C)C=O,2.11839,1.38117,1.16745,1.9368,83.03,-0.2296,-0.0264,0.2032,1215.3492,0.190959,-404.323733,-404.313316,-404.312372,-404.35892,38.376,-2035.85254906,-2048.868340738,-2061.316236771,-1888.313260489 -gdb_88397,CN1CC1C(C)(O)C=O,2.09732,1.419,1.22338,1.7917,75.87,-0.2323,-0.0355,0.1968,1154.9728,0.166835,-440.249679,-440.239342,-440.238398,-440.285148,37.476,-1853.0497647251,-1864.3380241261,-1875.599928149,-1718.802371792 -gdb_88398,CC1CC1C(C=O)C#C,2.0959,1.32586,0.89076,2.2575,82.82,-0.2484,-0.0299,0.2185,1324.8546,0.155805,-385.850013,-385.839968,-385.839024,-385.885834,35.911,-1887.8783967521,-1898.4625910551,-1909.131499073,-1761.1014984641 -gdb_88399,CC1CC1C(C=O)C#N,2.07922,1.34329,0.89944,3.358,77.48,-0.2719,-0.0509,0.221,1293.5557,0.145529,-401.956096,-401.94644,-401.945496,-401.991634,33.851,-1805.8422626551,-1815.7813777061,-1825.857289719,-1685.265153287 -gdb_88400,CC1CN1C(C=O)C#C,2.28363,1.22369,0.986,3.4608,79.94,-0.2359,-0.0291,0.2067,1269.1426,0.143902,-401.881344,-401.871575,-401.870631,-401.916683,34.995,-1758.9347098871,-1768.8029164211,-1778.878828434,-1638.232726228 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-gdb_88409,OC1CC1C(C=O)C#N,2.43119,1.21924,0.90166,6.5895,70.09,-0.2668,-0.0393,0.2275,1258.3188,0.122011,-437.879711,-437.870472,-437.869528,-437.91475,32.386,-1621.5767548411,-1629.9998081481,-1638.889728151,-1513.8014565821 -gdb_88410,CC1CC1C(C=O)C=O,1.88509,1.33135,0.90541,3.2225,77.81,-0.2477,-0.0525,0.1952,1327.1182,0.155768,-423.026283,-423.016258,-423.015314,-423.062916,34.737,-1861.813555419,-1872.4096723931,-1883.078580411,-1735.290170767 -gdb_88411,CC1CC1N(C=N)C=O,2.54399,1.23468,0.9647,5.4729,78.95,-0.2388,-0.0159,0.2228,1269.085,0.158258,-419.208576,-419.199083,-419.198139,-419.243459,34.076,-1815.328943717,-1826.25826797,-1836.9271759881,-1687.347228149 -gdb_88412,CC1CC1N(C=O)C=O,2.58255,1.22802,0.96693,5.9432,74.02,-0.2485,-0.0342,0.2143,1249.1157,0.145809,-439.108581,-439.099267,-439.098323,-439.143156,33.175,-1764.8521197571,-1775.0052153771,-1785.08112739,-1643.41469555 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-gdb_88433,CC1CC1C1(O)CC1O,2.77724,1.14943,1.01421,2.2523,79.62,-0.2387,0.0716,0.3102,1285.1218,0.180503,-424.187363,-424.177627,-424.176683,-424.221757,37.383,-1962.5500852251,-1975.104657788,-1986.9595578161,-1821.2507461501 -gdb_88434,CC1CN1C1(C)CC1C,2.4928,1.1947,1.10787,1.1852,90.69,-0.2097,0.0901,0.2998,1307.7783,0.215389,-368.373439,-368.36314,-368.362196,-368.408348,39.211,-2203.376744263,-2218.244315,-2231.878203043,-2042.54807009 -gdb_88435,CC1CN1C1(C)CC1O,2.45376,1.24998,1.16179,3.163,82.94,-0.2181,0.0832,0.3012,1226.3395,0.192235,-404.299941,-404.290274,-404.28933,-404.334039,37.351,-2020.922854932,-2034.4092783601,-2046.857174393,-1872.7002090601 -gdb_88436,CC1NC1(C)C1CC1O,2.99472,1.10161,1.0184,2.6538,82.92,-0.2287,0.0713,0.3,1311.0538,0.192259,-404.307961,-404.297857,-404.296913,-404.343378,37.944,-2025.955477112,-2039.1676791071,-2051.61557514,-1878.560515611 -gdb_88437,CC1NC1(C)C1CN1C,2.57575,1.18958,1.06659,0.7767,86.23,-0.2228,0.076,0.2987,1293.5054,0.204363,-384.413734,-384.403558,-384.402614,-384.448702,38.189,-2080.058048074,-2094.113622165,-2107.154514203,-1925.6437708991 -gdb_88438,CC1OC1C1(C)NC1C,2.16128,1.39708,1.09826,1.9945,82.64,-0.2418,0.0764,0.3182,1247.9681,0.192032,-404.312487,-404.302404,-404.30146,-404.347529,37.527,-2028.795582846,-2042.0209625301,-2054.468858563,-1881.16530547 -gdb_88439,CC1NC1C1(C)CC1O,2.47983,1.15651,1.10143,1.7899,82.44,-0.234,0.0785,0.3125,1276.484,0.192563,-404.30553,-404.295464,-404.29452,-404.340438,37.926,-2024.430002733,-2037.66605007,-2050.113946103,-1876.715639151 -gdb_88440,CC1NC1C1(C)CN1C,2.28541,1.27905,1.11334,2.0645,86.45,-0.2184,0.0692,0.2876,1272.3787,0.204623,-384.415103,-384.405105,-384.404161,-384.449755,38.024,-2080.917107895,-2095.0843785881,-2108.125270626,-1926.304537876 -gdb_88441,CC1NC1C1(C)NC1C,2.12097,1.40782,1.08996,1.8774,86.48,-0.2342,0.0739,0.3081,1267.6906,0.204816,-384.428229,-384.418036,-384.417091,-384.463457,38.257,-2089.153791029,-2103.198697467,-2116.238961996,-1934.902666194 -gdb_88442,CC1NC1C1(C)OC1C,2.17387,1.40789,1.12215,2.6972,82.57,-0.2449,0.068,0.3129,1236.73,0.191903,-404.314613,-404.304472,-404.303528,-404.35049,37.614,-2030.12966698,-2043.318651142,-2055.766547175,-1883.023359619 -gdb_88443,CC1NC1C1(O)CC1O,2.86457,1.15307,1.04342,2.246,76.23,-0.2246,0.0738,0.2984,1248.753,0.169623,-440.237843,-440.228506,-440.227562,-440.27164,36.015,-1845.622568201,-1857.538336602,-1868.800240625,-1710.32598022 -gdb_88444,CC1OC1(C)C1CC1O,2.97126,1.15541,1.07475,2.897,78.75,-0.2289,0.0834,0.3123,1253.5097,0.180148,-424.198427,-424.188721,-424.187776,-424.232686,36.864,-1969.4928448011,-1982.066242634,-1993.920515153,-1828.108792011 -gdb_88445,CC1OC1(C)C1CN1C,3.09425,1.13106,1.02921,1.839,82.94,-0.2194,0.0884,0.3078,1298.7529,0.191661,-404.304311,-404.294231,-404.293287,-404.338921,37.475,-2023.6650692621,-2036.8923314731,-2049.340227506,-1875.7637079981 -gdb_88446,CC1OC1C1(C)CC1O,2.4995,1.175,1.11698,2.8966,78.54,-0.2468,0.0735,0.3203,1247.594,0.179748,-424.189205,-424.179252,-424.178308,-424.22417,37.166,-1963.7059568031,-1976.1243599131,-1987.979259941,-1822.764925367 -gdb_88447,CC1OC1C1(C)CN1C,2.3758,1.25421,1.12839,2.0228,82.58,-0.227,0.0836,0.3106,1251.3992,0.191542,-404.299104,-404.289096,-404.288152,-404.333987,37.409,-2020.3976298991,-2033.670072758,-2046.117968791,-1872.667578592 -gdb_88448,CC1OC1C1(C)OC1C,2.20122,1.41665,1.12651,2.2326,78.7,-0.2556,0.0854,0.341,1215.3916,0.179062,-424.198429,-424.188379,-424.187435,-424.233715,36.913,-1969.494099819,-1981.8516345561,-1993.706534584,-1828.754498772 -gdb_88449,CC1OC1C1(O)CC1O,2.94668,1.15797,1.0385,2.3453,72.48,-0.2373,0.0735,0.3108,1231.609,0.156655,-460.119386,-460.110064,-460.109119,-460.15321,35.512,-1783.5606730831,-1794.5973013751,-1805.2655818841,-1655.018591978 -gdb_88450,CN1CC1(C)C1CC1O,3.08639,1.1068,1.00787,1.293,82.59,-0.2266,0.0727,0.2993,1302.86,0.191871,-404.294043,-404.283965,-404.283021,-404.328835,37.952,-2017.22180685,-2030.4503240791,-2042.898220112,-1869.4346522241 -gdb_88451,CN1CC1C1(C)CC1O,2.50172,1.18383,1.11403,2.1691,82.76,-0.2142,0.0768,0.2909,1258.682,0.192347,-404.291788,-404.281876,-404.280932,-404.326128,37.691,-2015.806774055,-2029.1394577781,-2041.587353811,-1867.735985361 -gdb_88452,CN1CC1C1(C)CN1C,2.49112,1.19919,1.13974,0.5092,86.85,-0.2174,0.0869,0.3043,1269.6144,0.204151,-384.401311,-384.391341,-384.390397,-384.436011,37.881,-2072.2625037671,-2086.4473447121,-2099.48823675,-1917.68005418 -gdb_88453,CN1CC1C1(O)CC1O,2.233,1.45957,1.25181,2.6703,75.75,-0.217,0.0658,0.2828,1124.5987,0.16863,-440.218029,-440.208384,-440.20744,-440.252042,36.566,-1833.189104875,-1844.9116005041,-1856.173504527,-1698.028058838 -gdb_88454,OC1CC1C1(O)CC1O,2.90934,1.17803,1.02905,3.695,72.38,-0.2186,0.0568,0.2754,1216.0505,0.15668,-460.109961,-460.100495,-460.099551,-460.144095,36.104,-1777.6464007581,-1788.592667754,-1799.261575772,-1649.2988474431 -gdb_88455,CC1(CCC1)C1CC1O,2.95878,1.12805,1.06671,1.3531,85.25,-0.243,0.0647,0.3078,1280.6172,0.205396,-388.260478,-388.251093,-388.250149,-388.294557,36.845,-2144.763638609,-2159.3161998281,-2172.357091866,-1990.1516960991 -gdb_88456,CC1(CCO1)C1CC1O,2.54245,1.37367,1.29096,3.1276,77.69,-0.226,0.069,0.2949,1126.7569,0.18187,-424.195525,-424.186548,-424.185604,-424.229141,34.774,-1967.671813683,-1980.7026655771,-1992.5575656051,-1825.8842726061 -gdb_88457,CC1(COC1)C1CC1O,2.9816,1.1347,1.08387,3.2531,78.06,-0.2386,0.0669,0.3055,1231.252,0.181623,-424.1799,-424.170643,-424.169699,-424.214359,35.018,-1957.866985558,-1970.722134932,-1982.57703496,-1816.608434568 -gdb_88458,CC1CC1C1(C)CCC1,2.63649,1.15914,1.10718,0.0863,92.31,-0.254,0.0821,0.3361,1312.9844,0.228834,-352.338218,-352.328465,-352.32752,-352.372328,38.263,-2329.879421118,-2345.9787920221,-2360.205048561,-2162.171993287 -gdb_88459,CC1CC1C1(C)CCO1,2.56045,1.29764,1.2089,1.5709,85.34,-0.2445,0.0783,0.3228,1211.7802,0.205003,-388.269644,-388.26008,-388.259135,-388.303857,36.564,-2150.5153861031,-2164.9556232111,-2177.99588774,-1995.9875297991 -gdb_88460,CC1CC1C1(C)COC1,2.64617,1.17815,1.11831,2.0129,84.76,-0.2421,0.0701,0.3121,1262.5836,0.204986,-388.257275,-388.247651,-388.246707,-388.291683,36.463,-2142.7537272821,-2157.1563138501,-2170.197205888,-1988.348235233 -gdb_88461,CC1CC1C1(O)CCC1,2.841,1.15547,1.11808,1.4689,85.96,-0.2437,0.0682,0.3118,1271.2748,0.205204,-388.269309,-388.259823,-388.258879,-388.303283,37.082,-2150.3051705881,-2164.7943533981,-2177.835245436,-1995.6273396331 -gdb_88462,CC1CC1C1(O)COC1,2.98445,1.13445,1.09122,0.7816,78.7,-0.2513,0.0583,0.3097,1242.7355,0.181384,-424.18705,-424.177723,-424.176779,-424.22128,35.231,-1962.3536749081,-1975.1648986521,-1987.0197986801,-1820.951424357 -gdb_88463,CC1CN1C1(C)COC1,2.72399,1.23522,1.17124,2.0276,81.97,-0.225,0.0729,0.2979,1205.7692,0.192929,-404.294444,-404.285063,-404.284119,-404.32831,35.729,-2017.473437959,-2031.139328961,-2043.587224994,-1869.105209999 -gdb_88464,CC1NC1C1(C)CCO1,2.48783,1.33026,1.25323,2.2941,82.18,-0.2358,0.0696,0.3053,1180.9636,0.193565,-404.311938,-404.30246,-404.301516,-404.346172,35.792,-2028.451080405,-2042.0561030341,-2054.503999067,-1880.3137757571 -gdb_88465,CC1NC1C1(O)CCC1,2.77403,1.18808,1.13868,0.7732,82.09,-0.2415,0.0696,0.3111,1237.4678,0.193369,-404.310467,-404.300824,-404.29988,-404.345085,36.528,-2027.528014666,-2041.02949831,-2053.477394343,-1879.631673474 -gdb_88466,CC1NC1C1(O)COC1,3.04821,1.15819,1.10892,3.1882,74.94,-0.244,0.0585,0.3025,1205.902,0.170722,-440.236284,-440.227422,-440.226477,-440.270055,33.62,-1844.6442816701,-1856.858116846,-1868.11939336,-1709.331378455 -gdb_88467,CC1OC1C1(C)CCC1,2.69637,1.18209,1.13938,1.6718,85.36,-0.2564,0.0818,0.3382,1260.2594,0.204612,-388.268579,-388.258967,-388.258023,-388.302745,36.73,-2149.847089018,-2164.257205694,-2177.298097732,-1995.289739791 -gdb_88468,CC1OC1C1(C)CCO1,2.5111,1.34641,1.26577,1.7666,78.42,-0.2449,0.0769,0.3217,1157.8006,0.180686,-424.19613,-424.186708,-424.185764,-424.230368,35.103,-1968.0514566281,-1980.8030670171,-1992.657967045,-1826.6542261491 -gdb_88469,CC1OC1C1(C)COC1,2.71564,1.20775,1.14811,3.0168,77.79,-0.2438,0.0673,0.311,1209.1823,0.1809,-424.18615,-424.176735,-424.17579,-424.220415,34.875,-1961.7889168081,-1974.54491976,-1986.399192279,-1820.4086290721 -gdb_88470,CC1OC1C1(O)CCC1,2.68452,1.32002,1.1701,1.6426,78.14,-0.2586,0.0692,0.3278,1176.5296,0.180789,-424.194649,-424.185256,-424.184312,-424.228788,35.61,-1967.1221157991,-1979.891923949,-1991.746823977,-1825.6627619291 -gdb_88471,CC1OC1C1(O)COC1,2.82305,1.23316,1.16233,2.0297,70.85,-0.2531,0.0592,0.3123,1158.9715,0.156788,-460.111431,-460.1021,-460.101156,-460.146299,33.848,-1778.5688389881,-1789.5998196991,-1800.2687277171,-1650.6818772791 -gdb_88472,CN1CC1C1(C)CCC1,2.74351,1.18429,1.12045,1.3164,88.99,-0.2158,0.0802,0.296,1272.8588,0.217116,-368.368873,-368.359296,-368.358352,-368.402762,37.277,-2200.511538169,-2215.832170404,-2229.466058447,-2039.042804816 -gdb_88473,CN1CC1C1(C)CCO1,2.64119,1.33475,1.2236,2.0319,81.98,-0.2148,0.0761,0.2909,1172.4582,0.193245,-404.299666,-404.290261,-404.289317,-404.333677,35.609,-2020.750289957,-2034.401120743,-2046.849016776,-1872.4730508021 -gdb_88474,CN1CC1C1(C)COC1,2.75452,1.20508,1.12954,0.7364,81.56,-0.2258,0.0676,0.2934,1222.993,0.193339,-404.287321,-404.277899,-404.276955,-404.321444,35.427,-2013.0036913521,-2026.6438544851,-2039.091750518,-1864.796733205 -gdb_88475,CN1CC1C1(O)CCC1,2.88161,1.19155,1.16283,2.3016,82.67,-0.2131,0.0652,0.2783,1220.7401,0.193227,-404.300321,-404.290901,-404.289957,-404.334242,36.238,-2021.161308352,-2034.8027265031,-2047.250622536,-1872.827593387 -gdb_88476,CN1CC1C1(O)COC1,3.02099,1.17421,1.13917,1.9034,75.43,-0.2219,0.0537,0.2756,1189.2183,0.169422,-440.217305,-440.208067,-440.207123,-440.251462,34.355,-1832.7347883591,-1844.7126801511,-1855.974584174,-1697.664103618 -gdb_88477,OC1CC1C1(O)CCC1,3.00364,1.17907,1.12235,3.0341,78.49,-0.2213,0.0578,0.2791,1209.7275,0.181942,-424.195346,-424.186436,-424.185492,-424.228782,35.346,-1967.559489572,-1980.6323845691,-1992.487284597,-1825.6589968751 -gdb_88478,OC1CC1C1(O)COC1,3.15537,1.15628,1.09769,1.7051,71.29,-0.2306,0.0471,0.2778,1180.1952,0.15806,-460.112197,-460.103418,-460.102473,-460.145923,33.547,-1779.0495108821,-1790.426876561,-1801.09515707,-1650.445933895 -gdb_88479,CC1CC1C1(CC1)C#C,2.17407,1.39726,1.15735,0.6727,88.99,-0.2326,0.0513,0.2839,1211.225,0.180677,-349.896405,-349.886861,-349.885916,-349.930631,36.77,-2053.3230271291,-2065.9993364381,-2077.853608957,-1912.4303138861 -gdb_88480,CC1CC1C1(CC1)C#N,2.21947,1.39917,1.17058,3.96,83.54,-0.2617,0.0335,0.2953,1183.6598,0.170622,-366.005251,-365.996097,-365.995153,-366.03932,34.508,-1973.020700399,-1985.0525579651,-1996.314461988,-1838.40684221 -gdb_88481,CC1CC1C1(CN1)C#C,2.22033,1.46402,1.11615,1.9108,84.96,-0.2409,0.0423,0.2832,1188.0817,0.16952,-365.93512,-365.925775,-365.924831,-365.969136,35.71,-1929.01286672,-1940.9248700671,-1952.18677409,-1794.3657505541 -gdb_88482,CC1CC1C1(CN1)C#N,2.23831,1.478,1.12292,4.9073,79.64,-0.268,0.0223,0.2902,1160.8573,0.15929,-382.04266,-382.03367,-382.032725,-382.076591,33.574,-1847.8910132361,-1859.136602025,-1869.804882534,-1719.5679327721 -gdb_88483,CC1CC1C1(CO1)C#C,2.31041,1.44727,1.14225,1.5348,81.58,-0.2569,0.0247,0.2816,1162.3261,0.156756,-385.820404,-385.811173,-385.810229,-385.854333,34.915,-1869.2984827711,-1880.3934694001,-1891.062377418,-1741.3343374551 -gdb_88484,CC1CC1C1(CO1)C#N,2.33079,1.45163,1.14722,3.7941,76.42,-0.2839,0.0031,0.287,1137.7209,0.146477,-401.925733,-401.916861,-401.915917,-401.959509,32.829,-1786.789206888,-1797.2202889951,-1807.296201008,-1665.1064266621 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-gdb_88489,CC1NC1C1(CN1)C#N,2.32288,1.4592,1.13486,5.0349,76.4,-0.2621,0.0209,0.283,1137.0644,0.148303,-398.09078,-398.082017,-398.081073,-398.124375,32.507,-1729.482574972,-1739.9814280511,-1750.057340064,-1607.326025451 -gdb_88490,CC1NC1C1(CO1)C#C,2.52823,1.29695,1.13647,2.5045,78.61,-0.2493,0.0242,0.2736,1171.8426,0.145459,-401.861507,-401.852432,-401.851488,-401.895415,34.032,-1746.4868138541,-1756.7905116341,-1766.866423647,-1624.8868648161 -gdb_88491,CC1NC1C1(CO1)C#N,2.55877,1.29199,1.13959,3.7659,73.42,-0.2685,0.0022,0.2707,1148.6153,0.135097,-417.966512,-417.957769,-417.956825,-418.000299,31.997,-1663.7742250551,-1673.39707557,-1682.879991578,-1548.475721395 -gdb_88492,CC1OC1C1(CC1)C#C,2.2754,1.41791,1.12115,2.0643,82.19,-0.241,0.0471,0.2881,1184.2531,0.156564,-385.822035,-385.812706,-385.811762,-385.85629,35.136,-1870.3219499501,-1881.355440697,-1892.024348715,-1742.562372568 -gdb_88493,CC1OC1C1(CC1)C#N,2.33702,1.42247,1.12512,4.5959,76.89,-0.2701,0.0282,0.2984,1158.916,0.146355,-401.930155,-401.92117,-401.920226,-401.964326,32.969,-1789.5640516861,-1799.9242252761,-1810.000137289,-1668.1291375151 -gdb_88494,CC1OC1C1(CN1)C#C,2.33948,1.45228,1.13862,1.6403,77.94,-0.2477,0.0326,0.2802,1141.9355,0.145749,-401.865828,-401.856782,-401.855838,-401.899553,33.912,-1749.1982802431,-1759.520175784,-1769.596087797,-1627.4834970581 -gdb_88495,CC1OC1C1(CN1)C#N,2.36121,1.45812,1.14436,3.3553,72.7,-0.2758,0.0114,0.2871,1116.3418,0.135429,-417.971782,-417.963093,-417.962149,-418.005353,31.825,-1667.0811974851,-1676.7379334861,-1686.220849494,-1551.6471518811 -gdb_88496,CC1OC1C1(CO1)C#C,2.59328,1.29267,1.13997,1.7672,74.89,-0.2651,0.0171,0.2823,1153.0548,0.132602,-421.744755,-421.735747,-421.734802,-421.778663,33.306,-1685.4948215811,-1694.9520097201,-1704.434298219,-1570.632436676 -gdb_88497,CC1OC1C1(CO1)C#N,2.62364,1.28909,1.14312,2.2783,69.74,-0.2868,-0.0055,0.2813,1129.5245,0.122212,-437.848532,-437.839856,-437.838911,-437.882301,31.298,-1602.0116517301,-1610.7879926041,-1619.677285098,-1493.4394170411 -gdb_88498,CN1CC1C1(CC1)C#C,2.21792,1.44287,1.18758,1.1227,85.81,-0.2167,0.0456,0.2622,1166.8454,0.169022,-365.928095,-365.918744,-365.917799,-365.962036,35.73,-1924.604615995,-1936.5128542881,-1947.774130802,-1789.910436654 -gdb_88499,CN1CC1C1(CC1)C#N,2.25997,1.4437,1.1993,3.096,80.47,-0.2328,0.0272,0.26,1140.7337,0.158897,-382.036284,-382.0273,-382.026355,-382.070109,33.501,-1843.8900158521,-1855.1393696951,-1865.807650204,-1715.500419434 -gdb_88500,CN1CC1C1(CN1)C#C,2.22951,1.45311,1.18291,0.6185,82.28,-0.2239,0.0318,0.2557,1147.6333,0.157588,-381.965369,-381.956146,-381.955201,-381.999368,34.794,-1799.390215117,-1810.489594309,-1821.157874818,-1671.109805265 -gdb_88501,CN1CC1C1(CN1)C#N,2.27316,1.45564,1.19667,3.652,76.99,-0.2397,0.0118,0.2514,1120.6297,0.14733,-398.071923,-398.063043,-398.062099,-398.105829,32.674,-1717.6496377591,-1728.075072285,-1738.150984298,-1595.6882435371 -gdb_88502,CN1CC1C1(CO1)C#C,2.36851,1.50427,1.15998,1.4852,78.32,-0.2267,0.0178,0.2446,1121.0679,0.145002,-401.849784,-401.840721,-401.839777,-401.883511,33.911,-1739.130525847,-1749.441753735,-1759.517665748,-1617.41699768 -gdb_88503,CN1CC1C1(CO1)C#N,2.3921,1.50842,1.16363,3.799,73.18,-0.2422,-0.0044,0.2379,1097.3467,0.134547,-417.954064,-417.945303,-417.944358,-417.987775,31.911,-1655.9629930231,-1665.5745483761,-1675.056836875,-1540.616798679 -gdb_88504,OC1CC1C1(CC1)C#C,2.26798,1.45989,1.16121,1.9286,81.99,-0.2255,0.0374,0.2629,1148.9092,0.157134,-385.819558,-385.810447,-385.809503,-385.853168,35.39,-1868.767610157,-1879.9378978661,-1890.606805884,-1740.6032894701 -gdb_88505,OC1CC1C1(CC1)C#N,2.32516,1.46446,1.18352,3.9844,76.45,-0.2422,0.0241,0.2663,1118.7858,0.146803,-401.927349,-401.918465,-401.917521,-401.961084,33.349,-1787.8032614321,-1798.2268134311,-1808.302725444,-1666.0947533371 -gdb_88506,OC1CC1C1(CN1)C#C,2.44149,1.36382,1.15656,1.8697,77.98,-0.2416,0.0382,0.2799,1140.7383,0.146027,-401.858888,-401.849943,-401.848999,-401.892721,34.268,-1744.843367783,-1755.2286417331,-1765.304553746,-1623.19635557 -gdb_88507,OC1CC1C1(CN1)C#N,2.51059,1.33161,1.1573,4.0793,72.71,-0.2628,0.0198,0.2826,1122.3029,0.135896,-417.965947,-417.957423,-417.956479,-417.999473,32.063,-1663.4196824701,-1673.1799574561,-1682.662873464,-1547.9573989611 -gdb_88508,OC1CC1C1(CO1)C#C,2.50806,1.38266,1.1786,2.7262,74.42,-0.236,0.0162,0.2522,1112.0312,0.133378,-421.742147,-421.733427,-421.732483,-421.775521,33.42,-1683.8582781091,-1693.49618884,-1702.979104848,-1568.6608033981 -gdb_88509,OC1CC1C1(CO1)C#N,2.52126,1.38927,1.182,4.6123,69.23,-0.2523,-0.0051,0.2472,1087.8632,0.12302,-437.846082,-437.837675,-437.836731,-437.879363,31.408,-1600.4742546801,-1609.419395475,-1618.309315478,-1491.5957955991 -gdb_88510,CC1CC1C1(CC1)C=O,2.61325,1.1846,1.0594,2.9036,82.93,-0.2437,-0.0199,0.2238,1260.538,0.181176,-387.07655,-387.067197,-387.066253,-387.111219,35.258,-2029.6897831711,-2042.4853191901,-2054.340219218,-1888.8190327431 -gdb_88511,CC1CC1C1(CN1)C=O,2.25899,1.39849,1.17371,2.936,80,-0.2446,-0.0265,0.2181,1172.0273,0.170001,-403.116361,-403.107191,-403.106246,-403.15041,34.385,-1906.0673726261,-1918.0885625391,-1929.349839053,-1771.1849405851 -gdb_88512,CC1CC1C1(CO1)C=O,2.26729,1.40205,1.17452,2.1234,76.39,-0.2572,-0.0397,0.2175,1155.4121,0.15705,-422.998357,-422.989283,-422.988339,-423.032378,33.69,-1844.2897390851,-1855.4826171181,-1866.151525136,-1716.1273009251 -gdb_88513,CC1CN1C1(CC1)C=O,2.49508,1.30775,1.13229,2.4292,80.75,-0.2229,-0.0251,0.1978,1191.3644,0.168789,-403.109801,-403.100517,-403.099573,-403.144036,34.694,-1901.950913586,-1913.9005674731,-1925.162471496,-1767.1851982191 -gdb_88514,CC1NC1C1(CC1)C=O,2.49472,1.25031,1.1041,3.9492,80.02,-0.2355,-0.0181,0.2174,1217.1486,0.169737,-403.121962,-403.11264,-403.111696,-403.15666,34.482,-1909.582050535,-1921.5078590801,-1932.769763103,-1775.106871835 -gdb_88515,CC1NC1C1(CN1)C=O,2.13667,1.54585,1.16922,2.7055,76.04,-0.2454,-0.0227,0.2227,1135.2669,0.158925,-419.167423,-419.158395,-419.157451,-419.201401,33.311,-1789.50506584,-1800.726181778,-1811.395089796,-1660.955454627 -gdb_88516,CC1NC1C1(CO1)C=O,2.37312,1.32358,1.13955,1.5577,73.3,-0.2539,-0.0376,0.2162,1165.8272,0.145799,-439.044016,-439.035063,-439.034119,-439.078125,32.734,-1724.337001172,-1734.716627541,-1744.792539554,-1602.607157771 -gdb_88517,CC1OC1C1(CC1)C=O,2.51492,1.27612,1.10664,3.0705,76.34,-0.2471,-0.0257,0.2214,1192.6176,0.156929,-423.005375,-422.996175,-422.995231,-423.039805,33.733,-1848.6935972471,-1859.807409146,-1870.476317164,-1720.7878102681 -gdb_88518,CC1OC1C1(CN1)C=O,2.16844,1.54472,1.17548,1.193,72.28,-0.2527,-0.0305,0.2221,1116.2929,0.145948,-439.048983,-439.039986,-439.039042,-439.083065,32.682,-1727.4538383751,-1737.805854348,-1747.881766361,-1605.707052231 -gdb_88519,CC1OC1C1(CO1)C=O,2.56139,1.27326,1.11036,3.8113,68.72,-0.2549,-0.0513,0.2036,1158.5908,0.132477,-458.919704,-458.910616,-458.909672,-458.954586,32.263,-1658.6010408591,-1668.007400769,-1677.490316777,-1544.093826048 -gdb_88520,CN1CC1C1(CC1)C=O,2.56063,1.24205,1.14425,1.535,79.99,-0.2329,-0.0281,0.2048,1193.5534,0.16932,-403.107689,-403.098429,-403.097485,-403.142496,34.27,-1900.625614578,-1912.5903286811,-1923.852232704,-1766.218834359 -gdb_88521,CN1CC1C1(CN1)C=O,2.26314,1.47039,1.21173,2.1209,76.66,-0.2274,-0.0325,0.1949,1123.2741,0.158239,-419.147267,-419.138249,-419.137304,-419.181135,33.401,-1776.856994436,-1788.084385464,-1798.752665973,-1648.238357233 -gdb_88522,CN1CC1C1(CO1)C=O,2.18971,1.59297,1.19558,2.9712,72.93,-0.2312,-0.0421,0.1891,1098.7042,0.1451,-439.031129,-439.022118,-439.021174,-439.065298,32.688,-1716.2502926891,-1726.593523536,-1736.669435549,-1594.558099828 -gdb_88523,OC1CC1C1(CC1)C=O,2.53238,1.30991,1.09,3.8383,76.62,-0.2412,-0.0122,0.229,1182.6735,0.157621,-422.999614,-422.990556,-422.989611,-423.033764,33.982,-1845.0785178981,-1856.2814360751,-1866.949716584,-1716.9970283991 -gdb_88524,OC1CC1C1(CN1)C=O,2.31678,1.37439,1.16213,1.8186,72.44,-0.2437,-0.0247,0.219,1135.8447,0.146449,-439.043442,-439.034674,-439.033729,-439.077311,32.888,-1723.9768110061,-1734.47252654,-1744.547811044,-1602.0963654451 -gdb_88525,OC1CC1C1(CO1)C=O,2.31329,1.42558,1.19841,3.3796,68.83,-0.2411,-0.0425,0.1986,1100.5962,0.133546,-458.923891,-458.915231,-458.914287,-458.957622,32.212,-1661.2284210421,-1670.9033548041,-1680.3862708121,-1545.9989433721 -gdb_88526,CC1CC1C12CC(C1)C2,3.16196,1.20107,1.0803,0.2245,90.3,-0.2574,0.0885,0.3459,1252.2362,0.207021,-351.09642,-351.087918,-351.086974,-351.130023,33.875,-2178.4916198501,-2193.5988990251,-2206.639791063,-2023.8370067281 -gdb_88527,CC1CC1C12CC(C1)O2,3.21014,1.30253,1.15659,1.6659,83.28,-0.2326,0.0822,0.3148,1163.3267,0.182527,-387.013603,-387.005345,-387.0044,-387.046434,32.849,-1990.1899741481,-2003.6726325221,-2015.526905041,-1848.165862178 -gdb_88528,CC1CC1C12CN(C1)C2,3.24651,1.19269,1.0725,2.0847,86.13,-0.2246,0.0782,0.3028,1235.9846,0.195513,-367.120045,-367.111654,-367.11071,-367.153675,32.994,-2044.7123486311,-2059.0001010521,-2071.447997085,-1896.4520522191 -gdb_88529,CC1CN1C12CC(C1)C2,3.207,1.28195,1.14554,1.1465,87.31,-0.2187,0.0911,0.3098,1185.3187,0.195028,-367.133884,-367.125594,-367.124649,-367.167095,33.1,-2053.396445682,-2067.747576512,-2080.194845036,-1904.873222999 -gdb_88530,CC1CN1C12CN(C1)C2,3.2918,1.27337,1.13733,2.2422,83.31,-0.2248,0.0792,0.304,1169.1064,0.183527,-383.158939,-383.150758,-383.149814,-383.192111,32.209,-1920.514512333,-1934.0448613911,-1945.899761419,-1778.3441907661 -gdb_88531,CC1NC1C12CC(C1)O2,3.28305,1.2763,1.14122,1.6027,79.64,-0.2304,0.07,0.3004,1156.4531,0.170876,-403.052636,-403.044286,-403.043342,-403.086566,32.153,-1866.079361601,-1878.6151088941,-1889.877012917,-1731.122255989 -gdb_88532,CC1OC1C12CC(C1)C2,3.32844,1.19378,1.08474,1.6994,83.36,-0.2555,0.0936,0.3491,1215.9078,0.182932,-387.022694,-387.014412,-387.013467,-387.056082,32.273,-1995.8946584671,-2009.362256625,-2021.216529144,-1854.22006901 -gdb_88533,CC1OC1C12CC(C1)O2,3.37157,1.26851,1.14475,2.2468,76.41,-0.2411,0.0779,0.319,1142.6803,0.158122,-422.936314,-422.928136,-422.927192,-422.970092,31.327,-1805.3571981981,-1817.112324295,-1827.781232313,-1677.0422753511 -gdb_88534,CC1OC1C12CN(C1)C2,3.41598,1.18739,1.07791,2.1249,79.18,-0.2298,0.0808,0.3106,1198.4729,0.17134,-403.045367,-403.037179,-403.036234,-403.078798,31.436,-1861.5179986801,-1874.155402431,-1885.416678945,-1726.247766077 -gdb_88535,CN1CC1C12CC(C1)C2,3.29245,1.22714,1.11191,1.1842,86.95,-0.2195,0.0889,0.3083,1205.2528,0.195296,-367.126916,-367.118597,-367.117653,-367.160184,32.867,-2049.02396297,-2063.3568960391,-2075.804792072,-1900.5365083 -gdb_88536,CN1CC1C12CC(C1)O2,3.35213,1.3188,1.18229,1.79,79.86,-0.2226,0.0842,0.3068,1124.3086,0.170759,-403.043213,-403.035119,-403.034175,-403.075804,31.878,-1860.166344294,-1872.8627338911,-1884.124637914,-1724.369004131 -gdb_88537,CN1CC1C12CN(C1)C2,3.38668,1.21767,1.10334,1.0473,82.8,-0.2205,0.0754,0.2959,1189.2162,0.183753,-383.150024,-383.141812,-383.140868,-383.183363,31.994,-1914.920269598,-1928.4311658771,-1940.286065905,-1772.854742034 -gdb_88538,OC1CC1C12CC(C1)C2,3.25137,1.25364,1.12783,1.5408,83.21,-0.2526,0.0782,0.3308,1174.0082,0.183366,-387.019782,-387.011605,-387.01066,-387.052933,32.612,-1994.0673522591,-2007.6008388621,-2019.455111381,-1852.244043169 -gdb_88539,OC1CC1C12CC(C1)O2,3.29159,1.38353,1.22557,2.9899,75.82,-0.2286,0.0718,0.3005,1075.3509,0.159321,-422.939218,-422.931553,-422.930609,-422.971385,31.06,-1807.1794843341,-1819.256522548,-1829.925430566,-1677.853644488 -gdb_88540,OC1CC1C12CN(C1)C2,3.3441,1.24473,1.11991,3.2728,79.15,-0.221,0.0718,0.2928,1157.8191,0.171899,-403.043649,-403.035587,-403.034643,-403.076867,31.711,-1860.4399382181,-1873.1564081031,-1884.418312126,-1725.0360461981 -gdb_88541,CC1CC1C12CC1CC2,3.24372,1.12668,1.05481,0.2905,89.93,-0.232,0.0897,0.3217,1290.3489,0.206363,-351.117775,-351.10888,-351.107935,-351.151572,34.912,-2191.892074545,-2206.7527426831,-2219.793007212,-2037.359198169 -gdb_88542,CC1CC1C12CC1CO2,3.26677,1.18913,1.10812,1.4748,83.05,-0.2264,0.0808,0.3072,1216.2495,0.182336,-387.035826,-387.027213,-387.026269,-387.069331,33.382,-2004.1351066551,-2017.3949993341,-2029.249899362,-1862.533935751 -gdb_88543,CC1CC1C12CC1OC2,3.3377,1.12414,1.04807,1.9486,82.16,-0.2247,0.0781,0.3028,1248.5835,0.182332,-387.031347,-387.022735,-387.02179,-387.064879,33.335,-2001.324493844,-2014.5850140321,-2026.439286551,-1859.7402656831 -gdb_88544,CC1CC1C12CCC1O2,3.22765,1.13396,1.10346,1.7706,83.03,-0.2351,0.0794,0.3145,1239.5893,0.182083,-387.043423,-387.034749,-387.033805,-387.077078,33.561,-2008.9022925281,-2022.1239071581,-2033.978807186,-1867.395247974 -gdb_88545,CC1CN1C12CC1CC2,3.26095,1.21352,1.11739,1.0342,86.94,-0.2047,0.0955,0.3002,1218.9593,0.194226,-367.150825,-367.142108,-367.141164,-367.184372,34.189,-2064.027075651,-2078.1102601381,-2090.558156171,-1915.714695992 -gdb_88546,CC1CN1C12CC1OC2,3.37235,1.19935,1.11368,2.5704,79.23,-0.2139,0.0795,0.2934,1180.2974,0.170047,-403.063062,-403.054564,-403.05362,-403.096619,32.698,-1872.621770435,-1885.0646463961,-1896.326550419,-1737.430603966 -gdb_88547,CC1NC1C12CC1CO2,3.42396,1.15571,1.10923,1.423,79.81,-0.2267,0.0741,0.3008,1205.8396,0.171031,-403.078655,-403.070167,-403.069223,-403.112059,32.529,-1882.4065182721,-1894.8556693231,-1906.117573346,-1747.119342926 -gdb_88548,CC1NC1C12CCC1N2,3.25211,1.13596,1.09006,0.3247,83.37,-0.2345,0.0756,0.3102,1240.799,0.183837,-383.205452,-383.196877,-383.195932,-383.238893,33.167,-1949.70183845,-1962.984948962,-1974.839221481,-1807.7003168041 -gdb_88549,CC1NC1C12CCC1O2,3.30934,1.14139,1.09438,1.5568,79.81,-0.2376,0.0702,0.3078,1221.6336,0.17078,-403.086597,-403.078054,-403.07711,-403.120095,32.703,-1887.39019475,-1899.8048328061,-1911.066736829,-1752.16200525 -gdb_88550,CC1NC1C12CN1CC2,2.98831,1.30292,1.15509,2.2396,82.74,-0.2286,0.0718,0.3004,1176.1609,0.183618,-383.199093,-383.190531,-383.189587,-383.232661,33.064,-1945.711508719,-1959.0027768481,-1970.857676876,-1803.7896807161 -gdb_88551,CC1OC1C12CC1CC2,3.4865,1.1061,1.07414,1.6111,83.1,-0.242,0.0847,0.3267,1250.87,0.182259,-387.045801,-387.037134,-387.03619,-387.079301,33.324,-2010.39450893,-2023.620516123,-2035.475416151,-1868.790200481 -gdb_88552,CC1OC1C12CC1CO2,3.51135,1.15269,1.12007,0.4602,76.04,-0.2349,0.0607,0.2957,1184.4903,0.158094,-422.960961,-422.952526,-422.951582,-422.994436,31.842,-1820.8234125211,-1832.4172688051,-1843.086176823,-1692.318354447 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-gdb_88713,CC1OC1C1OC1C#N,3.62661,0.97926,0.84205,3.7636,70.86,-0.2827,-0.0095,0.2732,1345.4258,0.122273,-437.848015,-437.839252,-437.838308,-437.882498,31.044,-1601.687229577,-1610.408977168,-1619.298897171,-1493.563036314 -gdb_88714,CN1CC1C1CC1C#C,3.27212,1.00837,0.85056,1.5034,87.15,-0.2197,0.045,0.2646,1401.2654,0.169279,-365.929186,-365.919802,-365.918858,-365.963729,35.316,-1925.289228314,-1937.1767588101,-1948.438662833,-1790.972809391 -gdb_88715,CN1CC1C1CC1C#N,2.60256,1.22023,1.01139,3.7829,80.24,-0.2329,0.0235,0.2565,1240.3729,0.159206,-382.03408,-382.025164,-382.02422,-382.068556,33.009,-1842.5069860161,-1853.7990104711,-1864.467918489,-1714.525897957 -gdb_88716,CN1CC1C1NC1C#C,2.5268,1.3498,1.09505,2.3644,82.38,-0.215,0.03,0.245,1177.3169,0.157953,-381.963041,-381.953869,-381.952925,-381.99715,34.354,-1797.929374165,-1809.060756316,-1819.729664334,-1669.717990303 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-gdb_88945,CC(C)(O)CC1CC1O,2.76991,0.99909,0.91037,1.9693,82.14,-0.2485,0.0696,0.3181,1423.0936,0.202604,-425.414375,-425.403657,-425.402713,-425.44978,40.661,-2104.6595384191,-2118.375002632,-2131.41589467,-1950.623649171 -gdb_88946,CC1CC1CC(C)(C)C,2.80793,0.87035,0.82261,0.1399,96.33,-0.2596,0.0767,0.3362,1636.5495,0.249804,-353.55984,-353.548521,-353.547577,-353.596208,43.072,-2468.6066008021,-2485.5003981001,-2500.913274158,-2288.945126521 -gdb_88947,CC1CC1CC(C)(C)O,2.92543,0.89016,0.8395,1.3003,89.34,-0.2486,0.0646,0.3132,1571.1981,0.225994,-389.488794,-389.477652,-389.476708,-389.525242,42.025,-2287.691363539,-2302.9184969331,-2317.145380981,-2121.1950280781 -gdb_88948,CC1CC1OC(C)(C)C,2.76863,0.99306,0.92439,1.0039,89.85,-0.2323,0.0802,0.3125,1479.121,0.225221,-389.483995,-389.472855,-389.47191,-389.52037,41.891,-2284.679947848,-2299.90833626,-2314.134592799,-2118.1378042301 -gdb_88949,CC1CN1CC(C)(C)C,2.85333,0.91901,0.86324,1.1921,93.55,-0.2206,0.0792,0.2998,1562.5252,0.238,-369.596508,-369.585429,-369.584485,-369.632259,42.079,-2343.01192947,-2359.167148675,-2373.987028728,-2169.340656103 -gdb_88950,CC1CN1CC(C)(C)O,2.98988,0.92367,0.87541,2.1171,86.53,-0.2281,0.0813,0.3095,1509.7303,0.214485,-405.527881,-405.517037,-405.516093,-405.564148,40.76,-2163.614636478,-2178.1395873011,-2191.773475344,-2003.382095855 -gdb_88951,CC1OC1CC(C)(C)C,2.95571,0.89111,0.85246,1.669,89.63,-0.257,0.0761,0.3331,1564.0087,0.225759,-389.488583,-389.477493,-389.476549,-389.525031,41.446,-2287.5589591401,-2302.818723002,-2317.04560705,-2121.062623679 -gdb_88952,CC1OC1CC(C)(C)O,2.85038,1.07964,0.99954,2.5714,81.92,-0.2517,0.0719,0.3236,1350.7749,0.203146,-425.422082,-425.411739,-425.410795,-425.457045,39.478,-2109.4957502821,-2123.44653037,-2136.487422408,-1955.1825020561 -gdb_88953,CN1CC1CC(C)(C)C,2.71345,0.97364,0.89,1.1899,93.04,-0.2194,0.0728,0.2922,1511.293,0.238239,-369.590629,-369.579677,-369.578733,-369.626102,41.956,-2339.322804059,-2355.5577169071,-2370.37759696,-2165.47708319 -gdb_88954,CN1CC1CC(C)(C)O,2.8157,0.97746,0.89594,2.4168,86.06,-0.2199,0.0616,0.2815,1462.2221,0.214331,-405.521348,-405.51053,-405.509586,-405.556751,40.959,-2159.515120181,-2174.0563862381,-2187.690274281,-1998.7404117821 -gdb_88955,CC1(CC1)OC1CC1O,3.2592,1.00722,0.92394,2.5802,79.25,-0.2366,0.0803,0.3169,1367.6195,0.17987,-424.18089,-424.171288,-424.170344,-424.215619,36.589,-1958.488219468,-1971.126878237,-1982.981778265,-1817.399095908 -gdb_88956,CC1(CC2CC2O)CC1,3.11555,0.91134,0.85899,1.3468,85.73,-0.2516,0.0797,0.3314,1486.8808,0.204507,-388.261105,-388.251219,-388.250275,-388.2962,37.878,-2145.1570867521,-2159.3952659621,-2172.436158,-1991.1826933861 -gdb_88957,CC1(CC2CC2O)CO1,3.44153,0.89285,0.82547,2.2078,78.93,-0.2547,0.0789,0.3337,1469.3199,0.180336,-424.188546,-424.178812,-424.177867,-424.223762,36.293,-1963.292428372,-1975.8482559531,-1987.702528472,-1822.5089016951 -gdb_88958,CC1CC1CC1(C)CC1,3.10036,0.87903,0.83942,0.2205,93.03,-0.2572,0.0846,0.3418,1571.8263,0.227945,-352.338251,-352.327982,-352.327038,-352.373993,39.212,-2329.9001289151,-2345.6757051751,-2359.902589223,-2163.216795772 -gdb_88959,CC1CC1CC1(C)CO1,3.37848,0.8796,0.80842,1.6821,86.15,-0.2554,0.0874,0.3428,1544.6642,0.203896,-388.265798,-388.255728,-388.254784,-388.30126,37.596,-2148.1019864891,-2162.2247040431,-2175.265596081,-1994.3578889261 -gdb_88960,CC1CC1CC1(O)CC1,3.24239,0.88572,0.84059,1.4362,85.81,-0.2496,0.0748,0.3244,1519.8622,0.20422,-388.263965,-388.253974,-388.25303,-388.299355,38.077,-2146.951762492,-2161.1240532571,-2174.164945295,-1993.1624842811 -gdb_88961,CC1CC1OC1(C)CC1,2.83438,1.14462,0.93685,1.0429,86.31,-0.2306,0.0845,0.3151,1369.6242,0.203407,-388.257949,-388.247994,-388.24705,-388.29299,37.952,-2143.176668348,-2157.3715494371,-2170.412441475,-1989.168389496 -gdb_88962,CC1CN1CC1(C)CC1,3.21909,0.90626,0.88162,1.1099,90.37,-0.2209,0.0841,0.305,1508.638,0.21608,-368.374526,-368.36443,-368.363485,-368.409759,38.26,-2204.058846546,-2219.0538016101,-2232.687062144,-2043.433485289 -gdb_88963,CC1CN1CC1(C)CN1,3.2802,0.95348,0.85331,2.7602,86.82,-0.2293,0.0855,0.3148,1481.651,0.205068,-384.417577,-384.407656,-384.406712,-384.452819,37.241,-2082.469565161,-2096.685154047,-2109.726046085,-1928.227225452 -gdb_88964,CC1CN1CC1(C)CO1,3.30772,0.89992,0.87528,1.9917,82.8,-0.2292,0.0814,0.3106,1472.9978,0.191941,-404.300569,-404.29064,-404.289696,-404.335941,36.697,-2021.316930584,-2034.6389466541,-2047.086842687,-1873.893731178 -gdb_88965,CC1CN1CC1(O)CC1,3.43831,0.90256,0.88584,2.7668,83.52,-0.2305,0.0816,0.3121,1460.9319,0.192831,-404.302583,-404.292988,-404.292044,-404.337273,36.678,-2022.5807337101,-2036.112337786,-2048.560233819,-1874.729573166 -gdb_88966,CC1OC1CC1(C)CC1,3.17796,0.9488,0.83446,1.8602,85.76,-0.254,0.0772,0.3311,1486.6849,0.203893,-388.267037,-388.257031,-388.256087,-388.302327,37.603,-2148.8794701401,-2163.04234827,-2176.083240308,-1995.027441029 -gdb_88967,CC1OC1CC1(C)CO1,3.65626,0.88896,0.83848,2.3219,79.36,-0.2606,0.0868,0.3474,1476.3913,0.179751,-424.194348,-424.184485,-424.183541,-424.229733,36.049,-1966.9332355901,-1979.40811451,-1991.263014538,-1826.2557579341 -gdb_88968,CC1OC1CC1(O)CC1,3.34901,0.92555,0.87077,1.4461,78.93,-0.2575,0.0733,0.3308,1442.5753,0.180169,-424.192011,-424.182245,-424.1813,-424.2274,36.455,-1965.4667470571,-1978.0024943501,-1989.8567668691,-1824.7917794371 -gdb_88969,CN1CC1CC1(C)CC1,3.18961,0.9765,0.85651,1.1476,90.06,-0.2204,0.0825,0.3029,1473.8434,0.216367,-368.370031,-368.36009,-368.359146,-368.404844,38.102,-2201.238193591,-2216.3304125501,-2229.964300593,-2040.349278554 -gdb_88970,CN1CC1CC1(C)CO1,2.88905,1.10849,0.95588,2.5606,82.63,-0.2186,0.0846,0.3032,1341.055,0.192354,-404.296767,-404.286995,-404.286051,-404.331998,36.479,-2018.931141366,-2032.3516763491,-2044.799572382,-1871.419463191 -gdb_88971,CN1CC1CC1(O)CC1,3.34715,1.01358,0.89354,1.3954,83.02,-0.225,0.076,0.301,1393.736,0.192961,-404.296841,-404.287284,-404.28634,-404.331077,36.788,-2018.977577032,-2032.5330264501,-2044.980922483,-1870.841527402 -gdb_88972,OC1CC1CC1(O)CC1,3.2416,0.92434,0.86478,2.631,78.52,-0.2481,0.0721,0.3202,1429.5351,0.180798,-424.186694,-424.177077,-424.176133,-424.221653,36.711,-1962.1302817041,-1974.7595278381,-1986.614427866,-1821.185485214 -gdb_88973,CC1CC1CC1CC1C,3.17514,0.8091,0.72715,0.1767,93.39,-0.2533,0.0895,0.3428,1708.7596,0.228299,-352.336409,-352.326048,-352.325103,-352.372412,38.887,-2328.744257337,-2344.4621027691,-2358.688359308,-2162.2247040431 -gdb_88974,CC1CC1CC1CC1O,3.20986,0.83055,0.74684,1.2264,86.14,-0.25,0.0812,0.3312,1623.8647,0.204774,-388.25921,-388.249208,-388.248264,-388.294833,37.574,-2143.9679571971,-2158.1333453631,-2171.174237401,-1990.3248885831 -gdb_88975,CC1CC1CC1CN1C,3.50473,0.77499,0.75796,1.3169,90.81,-0.2195,0.0835,0.303,1675.3635,0.216578,-368.368579,-368.358449,-368.357505,-368.40427,37.851,-2200.3270505231,-2215.3006702811,-2228.934558324,-2039.9890883881 -gdb_88976,CC1CC1CC1OC1C,3.23762,0.84432,0.76907,1.7135,86.6,-0.2535,0.0883,0.3419,1611.9715,0.204047,-388.264732,-388.254552,-388.253608,-388.300879,37.359,-2147.433061895,-2161.4867534591,-2174.527645497,-1994.1188079971 -gdb_88977,CC1CC1CN1CC1C,3.28539,0.84392,0.75285,1.0813,90.55,-0.2191,0.0859,0.305,1640.7014,0.216369,-368.371179,-368.360977,-368.360033,-368.406952,37.987,-2201.958573923,-2216.8870130331,-2230.520901076,-2041.6720675261 -gdb_88978,CC1CC1OC1CC1C,3.02011,0.97576,0.8478,0.8344,86.78,-0.2319,0.0839,0.3159,1490.6918,0.20383,-388.255616,-388.245533,-388.244589,-388.291536,37.467,-2141.712689851,-2155.8272497881,-2168.868141826,-1988.2559914101 -gdb_88979,CC1CC1OC1CC1O,2.91711,1.14036,0.90473,1.8418,79.69,-0.2249,0.069,0.2938,1341.6641,0.18049,-424.174733,-424.165228,-424.164284,-424.209681,36.014,-1954.6246465551,-1967.3241736971,-1979.1790737251,-1813.672947466 -gdb_88980,CC1CN1CC1CC1O,3.32705,0.86191,0.77112,1.0148,83.03,-0.2188,0.0744,0.2932,1560.4046,0.19287,-404.293852,-404.284016,-404.283072,-404.329321,36.625,-2017.1019526311,-2030.4823270381,-2042.930223071,-1869.739621598 -gdb_88981,CC1CN1CC1CN1C,3.52531,0.83461,0.81375,2.1832,87.88,-0.2166,0.0865,0.3031,1571.0788,0.204551,-384.403014,-384.392981,-384.392037,-384.438799,36.965,-2073.331151594,-2087.4764594721,-2100.51735151,-1919.4295492721 -gdb_88982,CC1NC1CN1CC1C,3.37624,0.85378,0.7676,0.6605,87.35,-0.2188,0.0819,0.3007,1602.1409,0.205085,-384.415812,-384.405721,-384.404777,-384.451635,37.161,-2081.362011776,-2095.4709241321,-2108.51181617,-1927.484254796 -gdb_88983,CC1OC1CN1CC1C,3.03483,1.0256,0.95598,1.4955,82.93,-0.2163,0.0863,0.3026,1371.5044,0.192643,-404.295665,-404.285897,-404.284953,-404.330669,36.262,-2018.239626448,-2031.662671467,-2044.1105675,-1870.58550373 -gdb_88984,CC1OC1CC1CC1O,2.93584,1.13777,1.04403,3.1204,78.43,-0.2217,0.0861,0.3078,1266.4044,0.181761,-424.189298,-424.180071,-424.179127,-424.223495,35.166,-1963.7643151401,-1976.638289784,-1988.493189812,-1822.341356792 -gdb_88985,CC1OC1CC1CN1C,3.81306,0.78552,0.75461,2.7346,84,-0.2236,0.0845,0.3081,1628.3638,0.192422,-404.295979,-404.286075,-404.285131,-404.331565,36.286,-2018.4366642741,-2031.774368069,-2044.222264102,-1871.147751794 -gdb_88986,CC1OC1CC1OC1C,3.46378,0.82798,0.75759,3.4176,80.02,-0.2573,0.0849,0.3422,1594.7671,0.179789,-424.190583,-424.180583,-424.179639,-424.226895,35.804,-1964.5706642051,-1976.9595743921,-1988.81447442,-1824.4748873921 -gdb_88987,CN1CC1CC1CC1O,3.59963,0.79148,0.76624,1.601,83.53,-0.218,0.0763,0.2943,1597.6885,0.193016,-404.291464,-404.28169,-404.280745,-404.326756,36.547,-2015.6034611391,-2029.0227411041,-2041.470009628,-1868.130061013 -gdb_88988,CN1CC1CC1CN1C,3.59881,0.79482,0.77654,1.5755,87.64,-0.2212,0.0831,0.3043,1618.0752,0.204787,-384.399854,-384.389879,-384.388934,-384.435381,36.865,-2071.348223154,-2085.5299265541,-2098.570191083,-1917.28472351 -gdb_88989,OC1CC1CC1CC1O,3.26529,0.84642,0.76141,2.1337,78.93,-0.2479,0.0795,0.3275,1548.8259,0.181203,-424.181497,-424.171824,-424.17088,-424.216775,36.288,-1958.869117431,-1971.4632230611,-1983.318123089,-1818.1244963121 -gdb_88990,OC1CC1OC1CC1O,3.09926,1.05977,0.92891,2.9962,71.61,-0.2382,0.0577,0.296,1306.2779,0.156509,-460.096761,-460.087244,-460.0863,-460.132339,34.89,-1769.3632819581,-1780.277545995,-1790.946454013,-1641.921851639 -gdb_88991,CC1CC1CC1CCC1,3.90446,0.76751,0.71292,0.1804,93.43,-0.257,0.0893,0.3463,1726.4119,0.229382,-352.338189,-352.328385,-352.327441,-352.373669,37.186,-2329.861223357,-2345.9285913021,-2360.15547535,-2163.0134828561 -gdb_88992,CC1CC1CC1CCO1,4.26141,0.75875,0.71403,1.5241,86.91,-0.2387,0.0866,0.3253,1693.1841,0.205579,-388.262668,-388.252999,-388.252055,-388.298353,35.482,-2146.1378833191,-2160.5122319821,-2173.55312402,-1992.5337202631 -gdb_88993,CC1CC1CC1COC1,3.88139,0.77318,0.72716,2.0991,85.66,-0.2402,0.0817,0.3219,1655.8541,0.205607,-388.256375,-388.246685,-388.245741,-388.292227,35.379,-2142.1889691821,-2156.5501401561,-2169.591032194,-1988.6896001291 -gdb_88994,CC1CC1OC1CCC1,3.80935,0.86142,0.80765,0.8953,86.92,-0.2345,0.0828,0.3174,1555.2236,0.205132,-388.260714,-388.251192,-388.250248,-388.295995,35.755,-2144.9117307331,-2159.3783232191,-2172.419215257,-1991.054054041 -gdb_88995,CC1CC1OC1COC1,3.8088,0.86476,0.82097,2.1013,79.29,-0.2442,0.0743,0.3186,1493.2374,0.181253,-424.176506,-424.16713,-424.166185,-424.211942,33.989,-1955.7372200121,-1968.517695815,-1980.371968334,-1815.0917453151 -gdb_88996,CC1CN1CC1CCC1,4.10341,0.79824,0.73379,1.059,90.53,-0.2196,0.0904,0.31,1662.39,0.217449,-368.372929,-368.363277,-368.362333,-368.408177,36.291,-2203.056714673,-2218.330283733,-2231.964171776,-2042.440766051 -gdb_88997,CC1CN1CC1CCO1,4.09594,0.82166,0.75606,1.9671,82.88,-0.2263,0.0865,0.3128,1585.3066,0.193655,-404.295536,-404.286019,-404.285075,-404.331108,34.577,-2018.1586777871,-2031.7392275651,-2044.187123598,-1870.860980181 -gdb_88998,CC1CN1CC1COC1,4.03961,0.80967,0.75202,2.1085,82.74,-0.2282,0.0829,0.3112,1587.3463,0.193748,-404.29086,-404.28133,-404.280385,-404.326625,34.428,-2015.224445703,-2028.7968378641,-2041.244106388,-1868.047857334 -gdb_88999,CC1OC1CC1CCC1,3.95038,0.7992,0.76032,1.6805,86.68,-0.2565,0.0929,0.3494,1625.8275,0.205201,-388.266758,-388.257157,-388.256212,-388.302226,35.639,-2148.704395129,-2163.121414404,-2176.161678933,-1994.96406262 -gdb_89000,CC1OC1CC1CCO1,4.66901,0.76754,0.72015,2.5023,79.91,-0.244,0.0798,0.3238,1638.2875,0.181324,-424.190352,-424.180843,-424.179899,-424.2262,33.969,-1964.4257096261,-1977.122726732,-1988.97762676,-1824.038768637 -gdb_89001,CC1OC1CC1COC1,3.7909,0.82301,0.80295,3.1648,78.83,-0.2394,0.0827,0.3221,1528.3523,0.181535,-424.184841,-424.175346,-424.174402,-424.221012,33.754,-1960.9675075271,-1973.673309759,-1985.528209787,-1820.7832519451 -gdb_89002,CN1CC1CC1CCC1,3.73091,0.80144,0.76516,1.1849,90.43,-0.2197,0.0819,0.3016,1634.3653,0.217623,-368.369943,-368.36035,-368.359406,-368.405124,36.164,-2201.182972799,-2216.49356489,-2230.127452933,-2040.524981074 -gdb_89003,CN1CC1CC1CCO1,3.48736,0.99154,0.85161,2.7987,83.13,-0.2157,0.0825,0.2982,1427.3852,0.194021,-404.293831,-404.28452,-404.283576,-404.328653,34.371,-2017.0887749421,-2030.798591574,-2043.246487607,-1869.320445586 -gdb_89004,CN1CC1CC1COC1,3.92639,0.79927,0.7591,1.8921,82.64,-0.227,0.075,0.3021,1581.7512,0.193841,-404.287608,-404.278119,-404.277175,-404.323394,34.327,-2013.183786435,-2026.7819064651,-2039.229802498,-1866.020375755 -gdb_89005,OC1CC1CC1CCC1,3.92041,0.78402,0.73149,1.3194,86.17,-0.2512,0.0809,0.3322,1640.9464,0.205833,-388.260788,-388.251326,-388.250382,-388.295873,35.894,-2144.958166399,-2159.4624094251,-2172.503301463,-1990.977497943 -gdb_89006,OC1CC1CC1CCO1,4.36828,0.77437,0.72401,1.4832,79.62,-0.2377,0.081,0.3187,1612.6618,0.182044,-424.185583,-424.176266,-424.175322,-424.220901,34.161,-1961.4331192051,-1974.2506180391,-1986.105518067,-1820.7135984461 -gdb_89007,OC1CC1CC1COC1,3.91188,0.78898,0.74469,2.5933,78.45,-0.239,0.0748,0.3138,1573.6881,0.182072,-424.178978,-424.169649,-424.168705,-424.214365,34.077,-1957.28842226,-1970.0983909861,-1981.953291014,-1816.612199622 -gdb_89008,OC1CC1OC1CCC1,3.81588,0.8879,0.8414,2.5009,79.25,-0.2353,0.0743,0.3096,1462.7082,0.18168,-424.182103,-424.172989,-424.172045,-424.217055,34.369,-1959.249387885,-1972.194271046,-1984.049171074,-1818.300198832 -gdb_89009,OC1CC1OC1COC1,3.8313,0.88988,0.85536,2.3612,71.71,-0.244,0.0645,0.3085,1403.3111,0.157692,-460.097221,-460.088224,-460.087279,-460.13232,32.671,-1769.6519360981,-1780.8925048151,-1791.5607853241,-1641.909928968 -gdb_89010,CC(=O)CCC1CC1O,3.93323,0.68349,0.61804,3.512,79.93,-0.2382,-0.0049,0.2333,1827.3803,0.179286,-424.230886,-424.220311,-424.219367,-424.268579,37.319,-1989.8611594321,-2001.8892519441,-2013.744151972,-1850.631972548 -gdb_89011,CC(=O)COC1CC1O,3.25022,1.06154,0.87833,4.9347,73.39,-0.2346,-0.034,0.2006,1355.4648,0.155797,-460.14777,-460.138083,-460.137139,-460.183103,35.027,-1801.3718885391,-1812.179476046,-1822.848384064,-1673.776718515 -gdb_89012,CC(=O)NCC1CC1O,4.24391,0.70101,0.65082,4.7765,77.88,-0.2369,0.0412,0.2781,1747.5504,0.16916,-440.299835,-440.289402,-440.288458,-440.338013,36.515,-1884.523106129,-1895.751124666,-1907.013028689,-1751.975635077 -gdb_89013,CC(=O)OCC1CC1O,2.99676,1.12702,1.00414,3.0803,71.84,-0.232,0.0018,0.2338,1260.3308,0.157931,-460.18034,-460.170944,-460.17,-460.21548,34.155,-1821.8098566691,-1832.8000492951,-1843.468957313,-1694.093577408 -gdb_89014,CC1CC1CCC(C)=O,3.85481,0.67342,0.6087,2.504,87.14,-0.2398,-0.0067,0.2331,1906.7252,0.202894,-388.308681,-388.297788,-388.296844,-388.346372,38.605,-2175.011454936,-2188.6177325831,-2201.658624621,-2022.666074934 -gdb_89015,CC1CC1CCC(N)=O,3.90275,0.6817,0.62117,3.3598,83.59,-0.2421,0.0362,0.2783,1841.2937,0.192868,-404.379603,-404.368884,-404.36794,-404.417071,38.208,-2070.9114768901,-2083.7377608501,-2096.185656883,-1924.8035363481 -gdb_89016,CC1CC1CNC(C)=O,4.15042,0.6889,0.63082,3.5467,85.33,-0.237,0.0398,0.2768,1843.1054,0.192763,-404.377489,-404.36672,-404.365776,-404.41577,37.807,-2069.5849228641,-2082.379831374,-2094.827727407,-1923.9871471391 -gdb_89017,CC1CC1CNC(N)=O,4.17831,0.6917,0.62581,3.5505,80.97,-0.2383,0.061,0.2993,1808.7297,0.182497,-420.438664,-420.428396,-420.427452,-420.475671,37.246,-1959.3686145951,-1971.5887248611,-1983.4436248891,-1819.348766371 -gdb_89018,CC1CC1COC(C)=O,3.94276,0.741,0.66435,2.0568,80.56,-0.2615,0.0212,0.2826,1745.8548,0.180153,-424.256808,-424.246313,-424.245369,-424.294485,36.486,-2006.12744773,-2018.2057409621,-2030.06064099,-1866.8882207021 -gdb_89019,CC1CC1COC(N)=O,4.03246,0.74582,0.66834,2.4369,76.64,-0.2612,0.0601,0.3214,1699.9975,0.170027,-440.320736,-440.310665,-440.309721,-440.357461,36.041,-1897.6386717381,-1909.093848533,-1920.3557525561,-1764.1794301091 -gdb_89020,CC1CC1[NH2+]CC([O-])=O,3.33663,0.89236,0.85853,5.2484,75.66,-0.2465,0.0211,0.2676,1437.6025,0.170748,-440.301198,-440.29172,-440.290776,-440.336597,34.607,-1885.3784008961,-1897.2056905281,-1908.467594551,-1751.087082333 -gdb_89021,CC1CC1OCC(C)=O,3.27645,0.94037,0.87593,2.9494,80.15,-0.236,-0.0158,0.2202,1453.8478,0.179053,-424.222064,-424.211654,-424.21071,-424.258932,36.872,-1984.3252750341,-1996.456906531,-2008.311806559,-1844.578393225 -gdb_89022,CC1CC1OCC(N)=O,3.71443,0.8026,0.70681,3.5306,76.68,-0.2431,0.0373,0.2804,1612.8052,0.16905,-440.298486,-440.288301,-440.287357,-440.334954,36.405,-1883.6765964881,-1895.060237257,-1906.32214128,-1750.056085046 -gdb_89023,CC1CN1CCC(C)=O,4.01003,0.69992,0.62828,1.8853,84.07,-0.2227,-0.0083,0.2143,1834.0222,0.19101,-404.343258,-404.332531,-404.331586,-404.380807,37.688,-2048.104662285,-2060.9259261731,-2073.373194697,-1902.047549972 -gdb_89024,CC1CN1CCC(N)=O,4.04297,0.70702,0.64445,2.2998,80.51,-0.2199,0.0352,0.2551,1767.7707,0.180881,-420.414349,-420.403685,-420.402741,-420.452064,37.333,-1944.1107332601,-1956.0823499621,-1967.93724999,-1804.5351614081 -gdb_89025,CC1[NH2+]C1CCC([O-])=O,2.99351,1.0028,0.90855,6.9517,75.7,-0.2384,0.0373,0.2757,1359.2426,0.171153,-440.308285,-440.299088,-440.298144,-440.343195,33.912,-1889.8255571791,-1901.8291768401,-1913.091080863,-1755.2273867151 -gdb_89026,CC1NC1CNC(C)=O,4.31372,0.69833,0.65365,3.2544,81.95,-0.2382,0.0401,0.2783,1783.7543,0.181681,-420.422229,-420.411691,-420.410746,-420.460122,36.803,-1949.05550418,-1961.1061870161,-1972.960459535,-1809.59162893 -gdb_89027,CC1NC1CNC(N)=O,4.36879,0.69363,0.64228,3.6204,77.78,-0.2373,0.0619,0.2993,1764.4992,0.171471,-436.483274,-436.473224,-436.47228,-436.519769,36.251,-1838.757619741,-1850.2253467161,-1861.487250739,-1704.793860876 -gdb_89028,CC1NC1COC(C)=O,4.15021,0.73238,0.65815,2.8588,77.34,-0.2523,0.0204,0.2727,1738.3515,0.168801,-440.299693,-440.289344,-440.2884,-440.337124,35.652,-1884.433999851,-1895.7147291441,-1906.976633167,-1751.417779576 -gdb_89029,CC1NC1COC(N)=O,4.2946,0.73214,0.65677,2.7755,73.46,-0.2511,0.0586,0.3097,1701.5022,0.158719,-456.363594,-456.353683,-456.352739,-456.400193,35.16,-1775.928281116,-1786.594679098,-1797.263587116,-1648.76734732 -gdb_89030,CC1OC1CCC(C)=O,3.95676,0.6845,0.62745,1.513,80.25,-0.2445,-0.01,0.2346,1830.7763,0.178829,-424.236931,-424.226277,-424.225333,-424.274604,36.995,-1993.6544513371,-2005.632970638,-2017.487870666,-1854.412714273 -gdb_89031,CC1OC1CCC(N)=O,3.99443,0.67647,0.63412,1.7588,76.64,-0.2459,0.0331,0.279,1790.4319,0.168513,-440.308165,-440.297492,-440.296548,-440.346205,36.714,-1889.7502560991,-1900.8276724761,-1912.089576499,-1757.116188805 -gdb_89032,CC1OC1CNC(C)=O,4.45936,0.69786,0.65352,2.2763,78.36,-0.244,0.0341,0.2782,1764.8841,0.168674,-440.305358,-440.294861,-440.293916,-440.343424,36.154,-1887.9888383361,-1899.1766962971,-1910.437972811,-1755.3710862761 -gdb_89033,CC1OC1CNC(N)=O,4.53873,0.69289,0.64372,2.0936,74.21,-0.2457,0.0575,0.3031,1742.9764,0.158491,-456.366611,-456.356626,-456.355682,-456.403079,35.625,-1777.821475769,-1788.441438085,-1799.110346103,-1650.578338294 -gdb_89034,CC1OC1COC(C)=O,4.24604,0.73483,0.66235,1.6513,73.72,-0.2677,0.0151,0.2828,1711.7189,0.15591,-460.182329,-460.172069,-460.171125,-460.219769,34.931,-1823.0579720701,-1833.5059969201,-1844.1749049381,-1696.784963509 -gdb_89035,CC1OC1COC(N)=O,4.40607,0.73403,0.66091,1.1169,69.83,-0.266,0.0541,0.3201,1675.1858,0.145808,-476.246476,-476.236642,-476.235698,-476.283105,34.468,-1714.7066205491,-1724.5327839801,-1734.6086959931,-1594.302076156 -gdb_89036,CN1CC1CCC(C)=O,3.62644,0.71155,0.67463,1.587,83.64,-0.2233,-0.0114,0.2119,1764.3756,0.191116,-404.339917,-404.329237,-404.328293,-404.377761,37.598,-2046.0081547161,-2058.858911527,-2071.30680756,-1900.1361575581 -gdb_89037,CN1CC1CCC(N)=O,3.72036,0.71252,0.69992,2.7277,79.97,-0.2215,0.0311,0.2526,1698.8856,0.181148,-420.410768,-420.400315,-420.399371,-420.448118,37.179,-1941.8636235311,-1953.967644632,-1965.82254466,-1802.0590108941 -gdb_89038,CN1CC1CNC(C)=O,3.17717,0.94198,0.85184,2.8289,80.51,-0.2249,0.0326,0.2575,1453.8878,0.181095,-420.408369,-420.39792,-420.396976,-420.445557,36.77,-1940.35822944,-1952.464760577,-1964.319660605,-1800.451960345 -gdb_89039,CN1CC1CNC(N)=O,3.17793,0.96989,0.87083,3.1498,76.51,-0.2224,0.0568,0.2792,1396.1792,0.170943,-436.46966,-436.459727,-436.458782,-436.505375,36.205,-1830.214712215,-1841.755857743,-1853.017134257,-1695.76149633 -gdb_89040,CN1CC1COC(C)=O,3.22877,0.97914,0.86225,1.5149,76.74,-0.2292,0.0148,0.244,1415.2486,0.168579,-440.287419,-440.277277,-440.276333,-440.324388,35.371,-1876.731954385,-1888.1425780411,-1899.404482064,-1743.425824952 -gdb_89041,CN1CC1COC(N)=O,3.26746,0.99549,0.87189,2.2744,72.95,-0.2254,0.0564,0.2818,1368.7385,0.158346,-456.351969,-456.342192,-456.341247,-456.388215,35.002,-1768.6334889911,-1779.383973179,-1790.052253688,-1641.251044518 -gdb_89042,NC(=O)CCC1CC1O,3.98485,0.69375,0.63309,3.7941,76.42,-0.24,0.0382,0.2782,1758.8751,0.169136,-440.301721,-440.291249,-440.290305,-440.339294,36.965,-1885.706588103,-1896.9101337891,-1908.172037812,-1752.779474106 -gdb_89043,NC(=O)COC1CC1O,3.08692,1.12705,0.97577,5.9281,69.1,-0.2146,0.0106,0.2252,1243.911,0.145866,-476.216652,-476.207226,-476.206282,-476.251324,34.686,-1695.9917921331,-1706.073979236,-1716.149891249,-1574.359212627 -gdb_89044,NC(=O)NCC1CC1O,2.86358,1.15526,1.014,5.2971,71.86,-0.2178,0.0426,0.2604,1236.0377,0.160169,-456.365283,-456.356159,-456.355215,-456.399234,34.884,-1776.988143817,-1788.148391382,-1798.8172994,-1648.165566189 -gdb_89045,NC(=O)OCC1CC1O,3.01337,1.15726,1.01964,4.0087,68.16,-0.2265,0.0444,0.2708,1211.4064,0.147649,-476.245942,-476.236885,-476.235941,-476.279932,33.812,-1714.3715307431,-1724.685268667,-1734.76118068,-1592.310990099 -gdb_89046,[NH3+]C1CC1CCC([O-])=O,2.75491,1.11896,0.9592,6.5406,75.02,-0.2394,0.0383,0.2777,1287.2235,0.171833,-440.303514,-440.294506,-440.293562,-440.337835,34.08,-1886.8317117401,-1898.9539306021,-1910.2158346251,-1751.8639384751 -gdb_89047,NC1CC1[NH2+]CC([O-])=O,3.39672,0.89473,0.86779,4.0277,71.95,-0.2317,0.0169,0.2486,1399.6969,0.160055,-456.342464,-456.333165,-456.332221,-456.377635,34.138,-1762.6690159461,-1773.7194494361,-1784.388357454,-1634.611999298 -gdb_89048,[NH3+]C1CC1OCC([O-])=O,3.20219,1.10571,0.91246,6.1016,69.09,-0.2334,0.0326,0.266,1274.3392,0.146842,-476.221303,-476.212406,-476.211462,-476.255483,32.908,-1698.9103364921,-1709.324475856,-1719.4003878691,-1576.9690225581 -gdb_89049,OC1CC1[NH2+]CC([O-])=O,3.18543,0.99026,0.91387,5.2161,68.16,-0.2382,0.0262,0.2645,1312.7645,0.146981,-476.22231,-476.213165,-476.212221,-476.257509,33.375,-1699.5422380551,-1709.8007551871,-1719.8766672,-1578.2403557921 -gdb_89050,CC1CC1CCC1CC1,4.39256,0.62044,0.58412,0.1185,94.09,-0.2565,0.0938,0.3503,2021.0619,0.228589,-352.336251,-352.326005,-352.325061,-352.372424,38.285,-2328.645110915,-2344.4351198821,-2358.66200393,-2162.2322341511 -gdb_89051,CC1CC1CCC1CO1,3.94717,0.66565,0.63125,1.6944,86.86,-0.2601,0.0904,0.3505,1866.4415,0.204763,-388.259318,-388.249353,-388.248409,-388.29537,36.476,-2144.0357281691,-2158.2243341681,-2171.265226206,-1990.6618609161 -gdb_89052,CC1CC1CCN1CC1,4.49719,0.64508,0.60676,1.0452,91.18,-0.2291,0.0909,0.3201,1936.1105,0.216935,-368.37014,-368.360112,-368.359168,-368.40604,37.163,-2201.3065920721,-2216.3442177481,-2229.978105791,-2041.0997793181 -gdb_89053,CC1CC1COC1CC1,4.62633,0.67653,0.6356,1.0112,87.78,-0.2406,0.0922,0.3328,1858.3626,0.204364,-388.252685,-388.242694,-388.24175,-388.288777,36.779,-2139.873460972,-2154.045751737,-2167.086643775,-1986.524694079 -gdb_89054,CC1CC1OCC1CC1,4.23819,0.71629,0.66611,0.8273,87.64,-0.2395,0.0931,0.3325,1792.0346,0.204546,-388.254944,-388.245013,-388.244069,-388.290834,36.645,-2141.2910038031,-2155.500945108,-2168.541837146,-1987.8154800921 -gdb_89055,CC1CC1OCC1CN1,3.66111,0.89889,0.82108,1.5127,83.08,-0.2392,0.0751,0.3143,1500.3217,0.193395,-404.29273,-404.28301,-404.282066,-404.328589,35.662,-2016.3978875331,-2029.851052984,-2042.298949017,-1869.2802850101 -gdb_89056,CC1CC1OCC1CO1,3.88167,0.76038,0.70965,2.2787,80.35,-0.2461,0.0836,0.3297,1670.6049,0.18044,-424.175816,-424.166105,-424.16516,-424.211783,34.931,-1955.3042388021,-1967.8744990901,-1979.7287716091,-1814.9919713841 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-gdb_89117,CC1OC1CCOC=N,5.1288,0.5722,0.55351,2.5923,79.43,-0.261,0.0235,0.2844,2012.2485,0.168701,-440.262662,-440.252371,-440.251426,-440.300218,35.147,-1861.1967140721,-1872.5138388871,-1883.775115401,-1728.2589324221 -gdb_89118,CC1OC1CCOC=O,4.1394,0.61837,0.58638,4.0594,74.19,-0.2745,0.0081,0.2826,1881.449,0.156639,-460.166342,-460.156368,-460.155424,-460.203459,34.061,-1813.0259856871,-1823.6534781111,-1834.322386129,-1686.550291719 -gdb_89119,CC1OC1COCC=O,6.13232,0.55339,0.53106,3.742,74.25,-0.2584,-0.0293,0.2291,2033.4648,0.154833,-460.134323,-460.123982,-460.123037,-460.171771,34.697,-1792.9337750161,-1803.3309716371,-1813.9992521461,-1666.665786527 -gdb_89120,CN1CC1CCCC=O,4.534,0.57552,0.54266,2.683,84.72,-0.2284,-0.0216,0.2068,2031.2018,0.191935,-404.325492,-404.315109,-404.314165,-404.36239,36.615,-2036.956337391,-2049.9934643751,-2062.441360408,-1890.490716719 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-gdb_89161,CC1OC2C(O)CC12O,2.19714,1.69482,1.34081,2.0956,70.51,-0.2477,0.055,0.3026,1042.4867,0.158157,-460.128899,-460.12034,-460.119396,-460.161882,33.526,-1789.5301662001,-1801.0455838591,-1811.714491877,-1660.4603500261 -gdb_89162,CN1CC2(O)C(O)CC12,2.23857,1.5476,1.31339,1.0208,75.67,-0.223,0.0719,0.2949,1095.0381,0.169998,-440.234333,-440.225462,-440.224518,-440.267372,34.505,-1843.420011611,-1855.628199206,-1866.890103229,-1707.647771808 -gdb_89163,OC1CC2(O)C(O)CC12,2.21088,1.70788,1.43914,2.5198,70.43,-0.2446,0.0555,0.3001,1005.9619,0.158702,-460.125706,-460.117285,-460.116341,-460.157983,33.844,-1787.5265299631,-1799.128543864,-1809.797451882,-1658.013692435 -gdb_89164,CC12CC(O)C1C2C=O,2.33479,1.62425,1.19018,4.0901,77.19,-0.2451,-0.0398,0.2053,1097.6611,0.158519,-423.014611,-423.006074,-423.00513,-423.047336,32.926,-1854.4892703711,-1866.019120737,-1876.6880287551,-1725.513580547 -gdb_89165,CC12CC(O)C1N2C=O,2.31893,1.49202,1.02077,3.8022,74.47,-0.2445,-0.0043,0.2402,1174.9062,0.146194,-439.062595,-439.053828,-439.052884,-439.096036,32.747,-1735.9954908831,-1746.491833926,-1756.5677459391,-1613.8464714701 -gdb_89166,CC1CC2(C)C(C=O)C12,1.83716,1.59851,1.01225,3.5688,84.92,-0.2338,-0.0178,0.216,1262.0049,0.181038,-387.078894,-387.069524,-387.06858,-387.112874,35.276,-2031.1606642671,-2043.9455326331,-2055.800432661,-1889.857560138 -gdb_89167,CC1CC2(C)C(C=O)N12,1.93791,1.62359,1.04973,3.5492,81.84,-0.2421,-0.0326,0.2095,1214.0109,0.16906,-403.115905,-403.106628,-403.105684,-403.149797,34.635,-1905.7812285221,-1917.7352749721,-1928.997178995,-1770.8002775681 -gdb_89168,CC1CC2(C)C1N2C=O,2.72787,1.21769,0.97424,3.8617,82.41,-0.2346,0.0072,0.2417,1283.7517,0.169381,-403.136173,-403.126994,-403.126049,-403.169955,34.286,-1918.4995809341,-1930.5151232661,-1941.77639978,-1783.4496039901 -gdb_89169,CC1CC2(O)C(C=O)C12,1.87648,1.59223,1.01714,2.779,77.68,-0.2372,-0.0214,0.2158,1212.871,0.157359,-423.001228,-422.992153,-422.991209,-423.034919,34.139,-1846.0913174241,-1857.283567948,-1867.9524759661,-1717.721801294 -gdb_89170,CC1OC2(C)C(C=O)C12,1.97653,1.60851,1.05458,3.5544,77.87,-0.2301,-0.0199,0.2102,1196.3442,0.156819,-423.00297,-422.993864,-422.99292,-423.036726,33.809,-1847.1844381021,-1858.3572358471,-1869.026143865,-1718.855710057 -gdb_89171,CN1CC2(C)C(C=O)C12,1.92668,1.59775,1.02704,3.0347,82.88,-0.2176,-0.0188,0.1988,1227.6376,0.169063,-403.111209,-403.101933,-403.100989,-403.145066,34.453,-1902.834446258,-1914.789120217,-1926.05102424,-1767.831532489 -gdb_89172,CN1CC2(O)C(C=O)C12,2.11291,1.73067,1.21129,1.5071,75.6,-0.2097,-0.0267,0.1829,1076.4292,0.145341,-439.034472,-439.025396,-439.024451,-439.068068,33.412,-1718.348055276,-1728.650498038,-1738.725782542,-1596.296299758 -gdb_89173,OC1CC2(O)C(C=O)C12,2.17761,1.70356,1.25433,1.2234,68.77,-0.2372,-0.0169,0.2203,1035.8477,0.133658,-458.927572,-458.918758,-458.917814,-458.960957,32.744,-1663.5382816711,-1673.116579047,-1682.599495055,-1548.0916858871 -gdb_89174,CC1(C)C2C(O)CC12C,2.23016,1.52644,1.15142,1.4256,86.54,-0.2402,0.0748,0.3149,1201.6371,0.204076,-388.269457,-388.259509,-388.258565,-388.303157,38.732,-2150.39804192,-2164.5973155721,-2177.63820761,-1995.5482734991 -gdb_89175,CC1(C)C2C(O)CC12O,2.30078,1.54035,1.16409,1.3927,78.95,-0.2383,0.0693,0.3076,1149.15,0.180102,-424.194001,-424.184201,-424.183257,-424.227601,37.771,-1966.7154899671,-1979.229901954,-1991.0848019821,-1824.9179087461 -gdb_89176,CC1(O)C2C(O)CC12C,2.30755,1.53656,1.16182,1.4344,79.43,-0.2412,0.0719,0.3131,1151.3532,0.18025,-424.196886,-424.187192,-424.186248,-424.23032,37.669,-1968.5258534321,-1981.106781373,-1992.961681401,-1826.6241057171 -gdb_89177,CC1(O)C2C(O)CC12O,2.39573,1.55164,1.17637,1.4305,71.93,-0.221,0.0643,0.2854,1097.5835,0.156859,-460.123114,-460.113894,-460.11295,-460.15606,36.171,-1785.9000266351,-1797.0006608451,-1807.6695688631,-1656.8069926281 -gdb_89178,CC1CC2(C)C1C2(C)C,2.30709,1.3381,1.12505,0.1495,93.86,-0.237,0.088,0.325,1295.1086,0.227447,-352.345077,-352.334873,-352.333929,-352.379031,39.935,-2334.183505349,-2349.9998696941,-2364.226753742,-2166.3781861141 -gdb_89179,CC1CC2(C)C1C2(C)O,2.37736,1.34768,1.13053,1.2333,86.62,-0.2348,0.0747,0.3095,1246.0413,0.203606,-388.27166,-388.261667,-388.260723,-388.305419,38.922,-2151.7804442471,-2165.9514799941,-2178.992372032,-1996.967698857 -gdb_89180,CC1CC2(O)C1C2(C)C,2.38865,1.34527,1.1362,1.1889,86.45,-0.2401,0.0729,0.313,1246.51,0.203607,-388.270432,-388.260393,-388.259449,-388.304267,38.938,-2151.0098631951,-2165.1520335281,-2178.192925566,-1996.244808489 -gdb_89181,CC1CC2(O)C1C2(C)O,2.46616,1.3535,1.1364,1.9462,79.09,-0.2265,0.0632,0.2897,1199.5994,0.180329,-424.196091,-424.186547,-424.185602,-424.229441,37.365,-1968.0269837771,-1980.7020380681,-1992.5563105871,-1826.072525306 -gdb_89182,CC1OC2(C)C1C2(C)C,2.4363,1.38053,1.1661,1.4664,86.77,-0.2236,0.0868,0.3103,1231.1689,0.203058,-388.271787,-388.261718,-388.260774,-388.305676,38.689,-2151.8601378901,-2165.983482953,-2179.024374991,-1997.12896867 -gdb_89183,CC1OC2(C)C1C2(C)O,2.50062,1.39225,1.17104,2.1248,79.58,-0.2261,0.0719,0.2979,1183.0859,0.179222,-424.196758,-424.186915,-424.185971,-424.230449,37.645,-1968.4455322801,-1980.93296138,-1992.787861408,-1826.7050543781 -gdb_89184,CN1CC2(O)C1C2(C)C,2.42384,1.39652,1.16102,1.7464,83.89,-0.1973,0.0702,0.2675,1206.5733,0.191716,-404.297658,-404.2878,-404.286856,-404.331318,38.044,-2019.490251885,-2032.856821094,-2045.304717127,-1870.992757071 -gdb_89185,CN1CC2(O)C1C2(C)O,2.50273,1.40961,1.16245,1.8168,76.38,-0.1944,0.0604,0.2548,1159.4485,0.1681,-440.223782,-440.214241,-440.213297,-440.25715,36.819,-1836.7991641521,-1848.586920717,-1859.84882474,-1701.23337481 -gdb_89186,CC12CC(O)C1CC2=O,2.61378,1.41623,1.1431,1.435,75.37,-0.2405,-0.0202,0.2203,1126.4982,0.157613,-423.022038,-423.013117,-423.012173,-423.055725,33.699,-1859.1497797141,-1870.4386666241,-1881.1075746421,-1730.777753548 -gdb_89187,CC12CC(O)C1NC2=O,2.45494,1.57682,1.24778,4.0458,72.16,-0.2379,0.0308,0.2687,1062.0179,0.147326,-439.093348,-439.084743,-439.083799,-439.126417,32.559,-1755.2932751601,-1765.891274661,-1775.967186674,-1632.910822399 -gdb_89188,CC12CC(O)C1OC2=N,2.54056,1.57885,1.2249,1.744,72.69,-0.2632,0.0204,0.2836,1065.8609,0.147395,-439.072183,-439.063867,-439.062923,-439.104914,32.018,-1742.0120471751,-1752.791396777,-1762.8673087901,-1619.417496372 -gdb_89189,CC12CC(O)C1OC2=O,2.53978,1.58515,1.2297,3.3318,67.64,-0.2721,0.0018,0.2738,1046.5639,0.135436,-458.976402,-458.968229,-458.967285,-459.009063,30.983,-1694.1795461411,-1704.160076786,-1713.6429927941,-1578.2786338411 -gdb_89190,CC1CC2(C)C1CC2=O,2.54835,1.41296,1.1446,2.9359,82.81,-0.2323,-0.0134,0.219,1178.2322,0.181144,-387.09658,-387.087417,-387.086473,-387.130554,34.876,-2042.2587884411,-2055.1735511701,-2067.028451198,-1900.9519192581 -gdb_89191,CC1CC2(C)C1NC2=O,2.43973,1.52617,1.21665,3.6429,79.36,-0.2381,0.0339,0.272,1123.8996,0.170828,-403.16965,-403.160784,-403.15984,-403.202883,33.872,-1939.5066997271,-1951.7186523761,-1962.980556399,-1804.1122203421 -gdb_89192,CC1CC2(C)C1OC2=N,2.50425,1.54102,1.20772,2.6431,80.19,-0.2567,0.0311,0.2878,1125.0793,0.170647,-403.147146,-403.13837,-403.137426,-403.180322,33.551,-1925.3852371911,-1937.6536656501,-1948.915569673,-1789.9549897931 -gdb_89193,CC1CC2(C)C1OC2=O,2.50341,1.54966,1.21266,4.1151,75.07,-0.2655,0.0132,0.2786,1104.8501,0.158686,-423.05167,-423.043043,-423.042098,-423.084781,32.504,-1877.7441264021,-1889.2175009581,-1899.8857814671,-1749.0106550521 -gdb_89194,CC1CC2(C)N1CC2=O,2.50284,1.5087,1.21696,2.3106,79.16,-0.2246,-0.024,0.2006,1121.7732,0.169479,-403.131383,-403.122459,-403.121515,-403.164993,33.988,-1915.4938128241,-1927.6693699511,-1938.931273974,-1780.335904332 -gdb_89195,CC1CC2(N)C1OC2=N,2.54706,1.54476,1.19964,1.613,76.79,-0.2423,0.0259,0.2682,1103.5265,0.159746,-419.1919,-419.183193,-419.182248,-419.225069,33.205,-1804.864603633,-1816.2871499601,-1826.9554304691,-1675.8073376391 -gdb_89196,CC1CC2(N)C1OC2=O,2.53179,1.55669,1.20519,3.2207,71.62,-0.2415,0.0079,0.2494,1083.0532,0.147778,-439.095836,-439.087296,-439.086351,-439.128886,32.183,-1756.8545175521,-1767.493305138,-1777.568589642,-1634.4601421201 -gdb_89197,CC1CC2(O)C1CC2=O,2.62067,1.42221,1.14637,4.1311,75.79,-0.2357,-0.0193,0.2164,1133.6634,0.157407,-423.017766,-423.008895,-423.007951,-423.051424,33.754,-1856.4690612661,-1867.789323626,-1878.458231644,-1728.078837339 -gdb_89198,CC1CC2(O)C1NC2=O,2.47768,1.54751,1.22638,4.8289,72.21,-0.2387,0.0236,0.2623,1076.2447,0.147122,-439.090004,-439.081462,-439.080518,-439.12292,32.692,-1753.1948850641,-1763.832417632,-1773.908329645,-1630.7164234261 -gdb_89199,CC1CC2(O)C1OC2=N,2.63069,1.53811,1.19856,1.8114,73.35,-0.2656,0.0162,0.2818,1082.8137,0.146931,-439.071476,-439.062935,-439.061991,-439.104517,32.402,-1741.5683983121,-1752.206558389,-1762.282470402,-1619.168375299 -gdb_89200,CC1CC2(O)C1OC2=O,2.58568,1.55539,1.20453,3.0941,68.16,-0.2652,-0.0034,0.2618,1063.0267,0.135047,-458.974201,-458.965879,-458.964935,-459.007047,31.3,-1692.7983988321,-1702.685430636,-1712.1683466441,-1577.013575697 -gdb_89201,CC1NC2(C)C1OC2=N,2.53652,1.57335,1.22214,3.377,76.96,-0.2331,0.0264,0.2595,1098.7601,0.158893,-419.185045,-419.176371,-419.175426,-419.218039,33.142,-1800.563029438,-1812.0062835621,-1822.674564071,-1671.395949369 -gdb_89202,CC1NC2(C)C1OC2=O,2.5173,1.58818,1.23136,4.897,71.78,-0.2371,0.009,0.2461,1077.3316,0.146942,-439.089229,-439.080704,-439.07976,-439.12215,32.108,-1752.708565589,-1763.3567658101,-1773.432677823,-1630.233241496 -gdb_89203,CC1OC2(C)C1CC2=O,2.45388,1.5448,1.23978,3.5404,76.02,-0.2296,-0.0276,0.202,1099.8868,0.157113,-423.021724,-423.012856,-423.011912,-423.055171,33.384,-1858.9527418881,-1870.2748867751,-1880.943794793,-1730.4301135621 -gdb_89204,CC1OC2(C)C1NC2=N,2.43743,1.61684,1.28224,3.7453,77.71,-0.2308,0.0249,0.2557,1078.3211,0.158563,-419.187547,-419.178794,-419.177849,-419.220546,33.485,-1802.1330569561,-1813.5267378691,-1824.195018378,-1672.9691144321 -gdb_89205,CC1OC2(C)C1NC2=O,2.42956,1.6264,1.27707,4.1864,72.62,-0.2352,0.016,0.2512,1061.6611,0.146617,-439.09323,-439.084624,-439.08368,-439.126176,32.43,-1755.2192290981,-1765.8166010901,-1775.892513103,-1632.7595927301 -gdb_89206,CC1OC2(C)C1OC2=N,2.49072,1.64584,1.27037,2.9053,73.5,-0.2556,0.0115,0.2671,1061.044,0.146352,-439.070096,-439.061578,-439.060634,-439.102998,32.127,-1740.7024358921,-1751.3550286761,-1761.430940689,-1618.215189128 -gdb_89207,CC1OC2(C)C1OC2=O,2.47353,1.66121,1.27759,4.0089,68.39,-0.257,-0.0061,0.2509,1040.8777,0.134422,-458.973467,-458.965108,-458.964163,-459.006277,31.079,-1692.3378072261,-1702.201621197,-1711.683909696,-1576.530393767 -gdb_89208,CN1CC2(C)C1CC2=O,2.69818,1.38104,1.16771,3.1273,80.72,-0.2159,-0.0184,0.1975,1156.4813,0.169216,-403.130397,-403.121343,-403.120399,-403.164064,33.959,-1914.8750889501,-1926.9690699071,-1938.23097393,-1779.752948471 -gdb_89209,CN1CC2(O)C1CC2=O,2.8118,1.3843,1.1603,4.119,73.69,-0.2204,-0.0268,0.1935,1116.1039,0.145462,-439.050882,-439.042153,-439.041209,-439.084259,32.791,-1728.645477966,-1739.165666351,-1749.241578364,-1606.456297977 -gdb_89210,NC12CC(O)C1OC2=N,2.57305,1.58886,1.22054,1.1081,69.29,-0.2498,0.0154,0.2651,1042.494,0.136506,-455.116921,-455.108692,-455.107748,-455.149616,31.662,-1621.481373473,-1631.426136105,-1640.909052113,-1505.241606313 -gdb_89211,NC12CC(O)C1OC2=O,2.55961,1.59688,1.22469,2.6445,64.22,-0.2504,-0.0033,0.2471,1023.6204,0.124519,-475.020598,-475.012526,-475.011582,-475.053187,30.662,-1573.3087625611,-1582.463491362,-1591.353411365,-1463.74004358 -gdb_89212,OC1CC2(O)C1CC2=O,2.71091,1.41841,1.13879,2.5056,68.56,-0.2438,-0.0256,0.2182,1084.5733,0.133793,-458.942662,-458.934013,-458.933069,-458.97604,32.617,-1673.0073924811,-1682.689228842,-1692.17214485,-1557.5564041341 -gdb_89213,OC1CC2(O)C1NC2=N,2.7696,1.50363,1.18205,2.787,70.02,-0.2445,0.0138,0.2583,1053.973,0.135818,-455.112497,-455.104196,-455.103252,-455.145123,32.221,-1618.7052736571,-1628.604855641,-1638.087771649,-1502.4222083761 -gdb_89214,OC1CC2(O)C1NC2=O,2.49017,1.60503,1.26041,5.3808,65.17,-0.2396,0.0205,0.2601,1013.2438,0.123608,-475.01338,-475.005111,-475.004167,-475.046102,31.361,-1568.7794025991,-1577.810512127,-1586.7004321301,-1459.2941423151 -gdb_89215,OC1CC2(O)C1OC2=N,2.65418,1.58057,1.21775,1.3575,65.92,-0.2658,0.0055,0.2713,1022.8441,0.123663,-474.995772,-474.987715,-474.986771,-475.02831,30.867,-1557.7302241271,-1566.894365563,-1575.784285566,-1448.129502187 -gdb_89216,OC1CC2(O)C1OC2=O,2.64436,1.56001,1.20918,3.9193,61.28,-0.2664,-0.0036,0.2628,1015.4115,0.11133,-494.893332,-494.885231,-494.884287,-494.926111,30.097,-1505.7191406621,-1513.967118958,-1522.264042956,-1403.007212524 -gdb_89217,CC12CC(O)C3CC1C23,2.93417,1.55428,1.23664,1.3917,81.24,-0.2453,0.0766,0.3218,1082.7534,0.183999,-387.074338,-387.066344,-387.0654,-387.106236,32.729,-2028.3017332631,-2041.9500540131,-2053.804954041,-1885.6921553961 -gdb_89218,CC12CC(O)C3CC1N23,2.99887,1.58926,1.25685,1.9561,77.43,-0.2294,0.0664,0.2958,1053.7536,0.172344,-403.121124,-403.113188,-403.112244,-403.153065,31.94,-1909.0561979931,-1921.851734012,-1933.113638035,-1772.8509769801 -gdb_89219,CC12CC(O)C3CN1C23,3.0403,1.56152,1.25343,2.3295,77.55,-0.2218,0.0704,0.2922,1056.1923,0.172198,-403.113659,-403.105771,-403.104826,-403.145485,31.967,-1904.3718433081,-1917.197499759,-1928.458776273,-1768.09445876 -gdb_89220,CC12CC(O)C3OC1C23,3.10632,1.58109,1.28152,2.5137,73.59,-0.2324,0.0682,0.3005,1028.491,0.160147,-422.994173,-422.986569,-422.985625,-423.025868,30.905,-1841.6642414291,-1853.779557692,-1864.4484657101,-1712.042217335 -gdb_89221,CC1CC2(C)C3CC1C23,2.86159,1.53376,1.21798,0.2351,88.49,-0.2443,0.0896,0.3339,1140.5737,0.20755,-351.149787,-351.141584,-351.14064,-351.18177,33.924,-2211.979892653,-2227.2747970191,-2240.315689057,-2056.308714951 -gdb_89222,CC1CC2(C)C3OC1C23,3.02883,1.55677,1.25493,1.6943,81.14,-0.2202,0.0841,0.3042,1088.7003,0.183178,-387.068363,-387.060304,-387.05936,-387.100369,32.574,-2024.552366988,-2038.1598996531,-2050.014799681,-1882.0105600931 -gdb_89223,CC1CC2(O)C3CC1C23,2.90374,1.54922,1.22975,1.1259,80.9,-0.2427,0.0772,0.3199,1088.198,0.183832,-387.071559,-387.063623,-387.062679,-387.103311,32.845,-2026.557885752,-2040.2426020241,-2052.097502052,-1883.8566915711 -gdb_89224,CC1CC2(O)C3OC1C23,3.06998,1.57432,1.26724,0.7503,73.51,-0.218,0.0679,0.2859,1036.1924,0.159594,-422.988968,-422.981249,-422.980305,-423.020641,31.39,-1838.3980570841,-1850.441209812,-1861.11011783,-1708.762227792 -gdb_89225,CC1OC2(C)C3CC1C23,2.81188,1.68341,1.2952,1.3228,81.68,-0.2204,0.0919,0.3123,1067.0858,0.183194,-387.074814,-387.066813,-387.065869,-387.106685,32.574,-2028.6004275471,-2042.2443557341,-2054.099255762,-1885.973906937 -gdb_89226,CC1OC2(C)C3OC1C23,2.95476,1.71509,1.33592,1.9194,74.5,-0.2131,0.0743,0.2874,1015.6361,0.158793,-422.988787,-422.981009,-422.980065,-423.02054,31.147,-1838.2844779551,-1850.290607652,-1860.9595156701,-1708.6988493831 -gdb_89227,CN1CC2(C)C3C1CN23,3.0262,1.61136,1.27293,1.2571,81.93,-0.2034,0.0849,0.2883,1071.6108,0.18385,-383.222233,-383.214238,-383.213294,-383.254088,32.281,-1960.2320669791,-1973.8791327111,-1985.734032739,-1817.2353160591 -gdb_89228,OC1CC2(O)C3CC1C23,2.9798,1.57115,1.24989,1.2192,73.76,-0.2439,0.0712,0.3152,1029.9929,0.160338,-422.996275,-422.988577,-422.987633,-423.027898,31.611,-1842.9832653471,-1855.0395957641,-1865.708503782,-1713.316060605 -gdb_89229,OC1CC2(O)C3OC1C23,3.14804,1.60244,1.29626,1.7192,66.08,-0.23,0.0593,0.2893,975.1944,0.136564,-458.914797,-458.907545,-458.9066,-458.946139,29.697,-1655.5218541961,-1666.08032063,-1675.562609129,-1538.7932575251 -gdb_89230,CC12CC(O)C3C1CC23,2.86843,1.59876,1.25487,1.4081,82.24,-0.2569,0.0802,0.3371,1072.9943,0.183909,-387.057605,-387.049749,-387.048805,-387.089464,32.283,-2017.8016251661,-2031.5365421581,-2043.391442186,-1875.1675744481 -gdb_89231,CC12CC(O)C3C1CN23,2.98132,1.62041,1.27839,1.5198,78.62,-0.2239,0.0697,0.2936,1042.7957,0.172132,-403.087237,-403.079407,-403.078463,-403.119159,31.654,-1887.7918005101,-1900.653852483,-1911.915756506,-1751.5746568261 -gdb_89232,CC12CC(O)C3C1OC23,2.96496,1.59554,1.25614,2.9532,74.5,-0.2294,0.0689,0.2984,1036.7598,0.159422,-422.969437,-422.961735,-422.960791,-423.001228,31.156,-1826.1421788051,-1838.195999186,-1848.864907204,-1696.5803955751 -gdb_89233,CC1CC2(C)C3CC2C13,2.84049,1.56597,1.23243,0.1645,89.39,-0.2766,0.0957,0.3723,1131.196,0.207426,-351.13357,-351.125458,-351.124514,-351.1656,33.517,-2201.8035792001,-2217.1555868851,-2230.196478923,-2046.161894421 -gdb_89234,CC1CC2(C)C3OC2C13,2.93609,1.56098,1.23186,2.0515,81.54,-0.2266,0.0768,0.3034,1095.6827,0.182938,-387.045865,-387.03789,-387.036945,-387.077851,32.421,-2010.4346695061,-2024.0949129271,-2035.949185446,-1867.8803124311 -gdb_89235,CC1CC2(O)C3CC2C13,2.94753,1.57506,1.24915,1.4011,81.83,-0.2515,0.0778,0.3294,1079.078,0.183835,-387.061102,-387.053254,-387.05231,-387.092886,32.375,-2019.9960241391,-2033.735961203,-2045.590861231,-1877.3149102461 -gdb_89236,CC1CC2(O)C3CC2N13,2.97346,1.63754,1.28125,1.9631,78.47,-0.2271,0.0699,0.297,1043.0999,0.171903,-403.094489,-403.08673,-403.085786,-403.12618,31.755,-1892.3424957781,-1905.24910089,-1916.511004913,-1755.980397515 -gdb_89237,CC1CC2(O)C3OC2C13,3.01902,1.58522,1.25294,1.6977,73.95,-0.2377,0.0672,0.3049,1041.2882,0.159799,-422.974178,-422.96669,-422.965746,-423.005749,30.764,-1829.1171989741,-1841.3053062811,-1851.9742142991,-1699.417363764 -gdb_89238,CC1OC2(C)C3CC2C13,2.85573,1.67744,1.29581,1.166,82.29,-0.2318,0.1004,0.3322,1064.6111,0.183148,-387.062977,-387.055083,-387.054138,-387.094798,32.24,-2021.172603514,-2034.8836751641,-2046.737947683,-1878.514707454 -gdb_89239,CC1OC2(C)C3OC2C13,2.93356,1.67545,1.29426,1.3707,74.65,-0.234,0.074,0.308,1029.5468,0.158578,-422.972148,-422.964398,-422.963454,-423.00392,31.131,-1827.8433557041,-1839.8670556531,-1850.535963671,-1698.2696498031 -gdb_89240,CN1CC2(C)C3OC2C13,3.04818,1.6028,1.24726,1.8991,78.7,-0.2091,0.0748,0.2839,1063.3686,0.171021,-403.077632,-403.069744,-403.068799,-403.109541,31.667,-1881.764576565,-1894.5902330161,-1905.85150953,-1745.539275264 -gdb_89241,CN1CC2(O)C3NC2C13,3.1138,1.62595,1.27207,1.9017,75.15,-0.2093,0.0732,0.2825,1023.8114,0.161008,-419.129136,-419.12171,-419.120765,-419.160588,30.423,-1765.4796287571,-1777.706014113,-1788.374294622,-1635.34492981 -gdb_89242,CN1CC2(O)C3OC2C13,3.12194,1.62955,1.26754,1.3271,71.13,-0.2144,0.0621,0.2765,1010.0327,0.147846,-439.003986,-438.996562,-438.995618,-439.035478,30.082,-1699.217815902,-1710.556903532,-1720.632815545,-1575.845781448 -gdb_89243,OC1CC2(O)C3CC2C13,2.98213,1.6059,1.27064,1.7242,74.75,-0.25,0.0738,0.3237,1021.6661,0.160336,-422.985035,-422.977448,-422.976504,-423.016644,31.125,-1835.930064187,-1848.056048103,-1858.724956121,-1706.254074319 -gdb_89244,OC1CC2(O)C3NC2C13,3.03826,1.61534,1.27826,1.8167,70.97,-0.2396,0.0702,0.3098,998.2722,0.1494,-439.022032,-439.014801,-439.013857,-439.053386,29.862,-1710.5418433161,-1722.002040183,-1732.077952196,-1587.08321262 -gdb_89245,OC1CC2(O)C3OC2C13,3.04855,1.62216,1.27852,2.1392,66.97,-0.2407,0.0641,0.3048,982.4208,0.136264,-458.897616,-458.890399,-458.889455,-458.928996,29.5,-1644.7406220671,-1655.321051316,-1664.803967324,-1528.035870738 -gdb_89246,CC12CC(O)C1C1CC21,2.39436,1.78178,1.30809,1.2503,81.49,-0.2277,0.0686,0.2963,1058.4444,0.182528,-387.035679,-387.027413,-387.026469,-387.067734,33.768,-2004.0428628321,-2017.5205011341,-2029.375401162,-1861.531803878 -gdb_89247,CC12CC(O)C1C1CN21,2.49944,1.77869,1.33509,2.3601,77.87,-0.2176,0.0616,0.2792,1028.5127,0.170846,-403.075484,-403.067356,-403.066412,-403.107419,32.969,-1880.4166872331,-1893.0917415241,-1904.353645547,-1744.207701166 -gdb_89248,CC12CC(O)C1C1NC21,2.50919,1.80242,1.34642,3.2527,77.7,-0.2262,0.0665,0.2928,1020.1619,0.171936,-403.083047,-403.075276,-403.074332,-403.114663,32.146,-1885.1625378001,-1898.061612804,-1909.323516827,-1748.753376362 -gdb_89249,CC12CC(O)C1C1OC21,2.56068,1.80481,1.3593,2.8738,73.64,-0.2443,0.0645,0.3087,999.7127,0.158954,-422.96625,-422.958473,-422.957529,-422.99794,31.65,-1824.1423076221,-1836.1490648281,-1846.8179728461,-1694.5171459831 -gdb_89250,CC12CC(O)C1N1CC21,2.46676,1.79393,1.31732,2.9167,77.92,-0.2172,0.0557,0.273,1034.6801,0.170973,-403.071653,-403.063498,-403.062554,-403.10363,32.908,-1878.0127002541,-1890.670811802,-1901.932715825,-1741.830069565 -gdb_89251,CC1CC2(C)C3CC3C12,2.32336,1.7292,1.26942,0.2473,88.6,-0.2275,0.0832,0.3107,1123.9641,0.206138,-351.109675,-351.101097,-351.100153,-351.142042,35.02,-2186.809251645,-2201.8688401361,-2214.909732174,-2031.3790373991 -gdb_89252,CC1CC2(C)C3CN3C12,2.3877,1.74068,1.27793,1.6585,85.03,-0.2172,0.0731,0.2903,1100.4302,0.19454,-367.145855,-367.137358,-367.136413,-367.178221,34.199,-2060.908355921,-2075.1295923881,-2087.576860912,-1911.8548881331 -gdb_89253,CC1CC2(C)C3NC3C12,2.40407,1.75131,1.29976,1.6306,85.47,-0.2195,0.0765,0.296,1090.4129,0.19458,-367.151878,-367.143438,-367.142494,-367.184137,34.248,-2064.6878426281,-2078.9448471081,-2091.392743141,-1915.5672313771 -gdb_89254,CC1CC2(C)C3OC3C12,2.46495,1.76063,1.31827,1.7385,81.35,-0.2482,0.0736,0.3218,1065.1119,0.18176,-387.037421,-387.029047,-387.028103,-387.069692,33.526,-2005.1359835101,-2018.5458508401,-2030.400750868,-1862.7604665 -gdb_89255,CC1CC2(O)C3CC3C12,2.35092,1.75314,1.28316,1.1569,81.24,-0.2315,0.0729,0.3044,1074.5506,0.182262,-387.034258,-387.025879,-387.024935,-387.066468,34.048,-2003.1511725431,-2016.557902328,-2028.412802356,-1860.737377484 -gdb_89256,CC1CC2(O)C3CN3C12,2.41467,1.76672,1.29306,2.4858,77.78,-0.2202,0.0613,0.2816,1050.3405,0.170582,-403.069457,-403.061146,-403.060202,-403.101686,33.239,-1876.6346904901,-1889.194910634,-1900.456814657,-1740.610192069 -gdb_89257,CC1CC2(O)C3NC3C12,2.42811,1.77859,1.31448,1.5906,78.04,-0.2231,0.0659,0.289,1040.6348,0.17079,-403.075862,-403.067641,-403.066697,-403.107946,33.224,-1880.653885635,-1893.270581589,-1904.532485612,-1744.5383984091 -gdb_89258,CC1CC2(O)C3OC3C12,2.48832,1.78927,1.3337,0.9615,73.97,-0.2454,0.0648,0.3101,1015.1524,0.158038,-422.960783,-422.952656,-422.951712,-422.992836,32.452,-1820.7117159191,-1832.498844975,-1843.167752993,-1691.314340047 -gdb_89259,CC1OC2(C)C3CC3C12,2.3639,1.85043,1.33091,1.6164,81.58,-0.239,0.0787,0.3177,1059.5562,0.182153,-387.041889,-387.033575,-387.032631,-387.074063,33.506,-2007.9396937221,-2021.387211592,-2033.24211162,-1865.503308339 -gdb_89260,CC1OC2(C)C3CN3C12,2.41955,1.86733,1.33934,0.7457,78.09,-0.2258,0.0627,0.2885,1036.5251,0.170387,-403.076632,-403.068387,-403.067443,-403.108826,32.727,-1881.1370675651,-1893.738703303,-1905.000607326,-1745.0906063291 -gdb_89261,CC1OC2(C)C3NC3C12,2.41129,1.88024,1.34962,2.8586,78.54,-0.2262,0.0745,0.3007,1032.728,0.170383,-403.078283,-403.070071,-403.069127,-403.110382,32.812,-1882.1730849241,-1894.795428459,-1906.057332482,-1746.0670103331 -gdb_89262,CC1OC2(C)C3OC3C12,2.4715,1.89115,1.36924,2.7096,74.47,-0.2425,0.0609,0.3034,1007.6453,0.157645,-422.963391,-422.955268,-422.954324,-422.995469,32.038,-1822.3482593911,-1834.1378984831,-1844.806806501,-1692.966571244 -gdb_89263,CN1CC2(C)C3OC3C12,2.50066,1.82549,1.35069,1.4887,78.55,-0.2001,0.0639,0.2641,1030.4691,0.170019,-403.072119,-403.063822,-403.062878,-403.104402,32.554,-1878.305119448,-1890.8741247181,-1902.136028741,-1742.314506513 -gdb_89264,CN1CC2(O)C3CC3C12,2.42286,1.80114,1.31211,0.8394,78.37,-0.2002,0.0725,0.2727,1039.4825,0.170448,-403.071323,-403.063037,-403.062093,-403.103575,33.022,-1877.805622284,-1890.381530153,-1901.643434176,-1741.79555657 -gdb_89265,CN1CC2(O)C3NC3C12,2.50033,1.82915,1.3448,1.089,75.04,-0.1956,0.0659,0.2615,1005.6723,0.159127,-419.111635,-419.10357,-419.102626,-419.143642,32.141,-1754.497593748,-1766.323000853,-1776.991908871,-1624.711162296 -gdb_89266,CN1CC2(O)C3OC3C12,2.55791,1.84005,1.36291,1.2469,71.07,-0.2056,0.0609,0.2665,981.4113,0.14634,-438.995651,-438.987671,-438.986727,-439.027634,31.384,-1693.9875283871,-1704.977721013,-1715.053633026,-1570.923600852 -gdb_89267,OC1CC2(O)C3CC3C12,2.44302,1.79932,1.31973,2.0993,74.06,-0.2211,0.0628,0.284,1008.9891,0.158775,-422.959912,-422.951924,-422.95098,-422.991717,32.675,-1820.16515558,-1832.0395083871,-1842.708416405,-1690.6121574761 -gdb_89268,OC1CC2(O)C3CN3C12,2.4916,1.82556,1.33421,3.4507,70.71,-0.2201,0.0494,0.2695,984.3021,0.147007,-438.995101,-438.987145,-438.9862,-439.026931,31.936,-1693.642398437,-1704.647651279,-1714.722935783,-1570.482462025 -gdb_89269,OC1CC2(O)C3NC3C12,2.52703,1.83588,1.36206,3.2732,70.37,-0.2295,0.0561,0.2857,970.4863,0.148053,-439.00661,-438.999048,-438.998104,-439.038067,31.157,-1700.8643995181,-1712.116890906,-1722.192802919,-1577.470402249 -gdb_89270,OC1CC2(O)C3OC3C12,2.57893,1.83831,1.37555,2.5467,66.35,-0.2469,0.0555,0.3024,949.9705,0.135096,-458.889188,-458.881634,-458.88069,-458.920698,30.642,-1639.4519762151,-1649.8209349311,-1659.3038509391,-1522.8288010561 -gdb_89271,CC12CC(O)C1CC=C2,2.26606,1.80096,1.34258,1.5663,82.78,-0.2407,0.0174,0.2581,1056.8489,0.183417,-387.09555,-387.087249,-387.086305,-387.127938,33.507,-2041.6124541711,-2055.068129658,-2066.923029686,-1899.310355714 -gdb_89272,CC12CC(O)C1OC=N2,2.52207,1.7703,1.3103,1.0772,70.71,-0.2542,0.0098,0.264,1006.8616,0.148194,-439.090012,-439.082087,-439.081143,-439.122319,30.94,-1753.1999051361,-1764.224610757,-1774.3005227701,-1630.339290517 -gdb_89273,CC1CC2(C)C=CCC12,2.22086,1.73762,1.28652,0.1509,89.88,-0.2319,0.0283,0.2601,1126.2458,0.206775,-351.168241,-351.159552,-351.158608,-351.201138,34.91,-2223.5599437391,-2238.5498787311,-2251.590770769,-2068.4623092631 -gdb_89274,CC1CC2(C)N=COC12,2.46755,1.74617,1.30433,1.5613,78.06,-0.2412,0.0215,0.2627,1058.0741,0.171488,-403.165803,-403.157415,-403.156471,-403.198869,32.356,-1937.092672604,-1949.6045745551,-1960.866478578,-1801.5933992161 -gdb_89275,CC1CC2(O)C=CCC12,2.24428,1.77834,1.3148,1.1774,82.58,-0.2429,0.0187,0.2616,1071.1044,0.182811,-387.094167,-387.085614,-387.08467,-387.126887,33.996,-2040.7446092241,-2054.0421524431,-2065.897052471,-1898.6508437551 -gdb_89276,CC1OC2(C)C=CCC12,2.22086,1.84885,1.33106,1.6982,82.68,-0.2335,0.0155,0.2491,1071.2868,0.182728,-387.099634,-387.091198,-387.090253,-387.1322,33.473,-2044.175200927,-2057.546162699,-2069.400435218,-1901.984799072 -gdb_89277,CN1CC2(O)C=CCC12,2.42089,1.67111,1.2285,1.2917,80.93,-0.2084,0.0118,0.2203,1092.1842,0.171265,-403.133918,-403.125626,-403.124682,-403.166312,32.836,-1917.084548139,-1929.656690954,-1940.918594977,-1781.163588703 -gdb_89278,OC1CC2(O)C=CCC12,2.2798,1.84725,1.35629,2.0737,75.55,-0.25,0.004,0.2541,1006.6258,0.15994,-423.023278,-423.015328,-423.014384,-423.055268,32.277,-1859.9278908741,-1871.8260890231,-1882.494997041,-1730.490981935 -gdb_89279,CC12CC(O)C1C(=N)O2,2.30402,1.79955,1.19847,2.9801,72.93,-0.2644,0.0131,0.2775,1059.3888,0.146993,-439.076081,-439.067721,-439.066777,-439.108827,32.28,-1744.4580772571,-1755.209816463,-1765.285728476,-1621.8729390891 -gdb_89280,CC12CC(O)C1C(=O)C2,2.14081,1.77402,1.16818,4.1825,75.8,-0.2332,-0.0154,0.2177,1098.9537,0.157438,-423.019156,-423.010371,-423.009426,-423.052844,33.578,-1857.3412987761,-1868.7155269101,-1879.3838074191,-1728.969900119 -gdb_89281,CC12CC(O)C1C(=O)N2,2.2088,1.80534,1.17661,5.027,72.55,-0.2377,0.0293,0.267,1072.1174,0.146823,-439.091872,-439.083295,-439.082351,-439.124867,32.849,-1754.3670718761,-1764.9826416291,-1775.0585536421,-1631.938183449 -gdb_89282,CC12CC(O)C1C(=O)O2,2.24673,1.82491,1.19327,3.9097,67.8,-0.2734,-0.0027,0.2707,1046.186,0.134901,-458.978949,-458.970665,-458.969721,-459.011769,31.388,-1695.7778115641,-1705.68868871,-1715.171604718,-1579.9766731951 -gdb_89283,CC1CC2(C)CC(=O)C12,2.12381,1.71831,1.13775,2.9259,82.65,-0.2343,-0.0189,0.2154,1158.0872,0.181043,-387.09624,-387.087203,-387.086259,-387.129943,34.816,-2042.0454353811,-2055.0392642441,-2066.894164272,-1900.5685112591 -gdb_89284,CC1CC2(C)CC(=O)N12,2.27461,1.77881,1.19035,3.6704,79.17,-0.2331,0.001,0.2342,1104.1552,0.170056,-403.155148,-403.146413,-403.145468,-403.188193,33.71,-1930.4065642091,-1942.7007205371,-1953.961997051,-1794.8941131321 -gdb_89285,CC1CC2(C)NC(=O)C12,2.18783,1.76291,1.15884,3.7905,79.27,-0.2385,0.0285,0.2671,1123.9143,0.170619,-403.170154,-403.161365,-403.160421,-403.203264,33.954,-1939.8229642631,-1952.083235105,-1963.345139128,-1804.3513012711 -gdb_89286,CC1CC2(C)OC(=N)C12,2.15461,1.81522,1.17341,2.9086,80.3,-0.2546,0.0273,0.2819,1120.2012,0.170396,-403.150176,-403.141448,-403.140504,-403.183299,33.679,-1927.2865894611,-1939.5851383521,-1950.847042375,-1791.823084086 -gdb_89287,CC1CC2(C)OC(=O)C12,2.1781,1.82164,1.18035,4.2826,75.06,-0.2653,0.0105,0.2758,1097.4822,0.158428,-423.054709,-423.046148,-423.045204,-423.087741,32.631,-1879.6511262531,-1891.1659164031,-1901.8348244211,-1750.8680816921 -gdb_89288,CC1CC2(O)CC(=O)C12,2.16,1.74354,1.15367,3.1752,75.33,-0.2368,-0.0218,0.215,1103.2748,0.157197,-423.020672,-423.011842,-423.010898,-423.05423,33.812,-1858.2926024201,-1869.638592649,-1880.307500667,-1729.839627593 -gdb_89289,CC1OC2(C)CC(=O)C12,2.1555,1.80261,1.17796,2.1492,75.73,-0.2435,-0.0274,0.2161,1099.7616,0.156899,-423.025654,-423.016875,-423.015931,-423.058965,33.413,-1861.418852258,-1872.7968454461,-1883.465753464,-1732.810882708 -gdb_89290,CN1CC2(C)CC(=O)C12,1.99809,1.7588,1.11299,3.336,80.71,-0.2115,-0.0175,0.194,1164.423,0.169206,-403.126932,-403.117945,-403.117001,-403.16049,33.962,-1912.700770265,-1924.8367943251,-1936.098698348,-1777.510231305 -gdb_89291,CN1CC2(C)NC(=O)C12,2.23095,1.81591,1.17991,3.446,76.83,-0.21,0.0193,0.2293,1090.9698,0.158907,-419.202049,-419.193363,-419.192419,-419.235054,32.965,-1811.233192474,-1822.66891649,-1833.337824508,-1682.073015004 -gdb_89292,CN1CC2(C)OC(=N)C12,2.18487,1.7261,1.13515,3.389,78.22,-0.2198,0.0222,0.242,1134.6023,0.158322,-419.176783,-419.168101,-419.167157,-419.209891,32.886,-1795.37855008,-1806.816784132,-1817.48569215,-1666.283006037 -gdb_89293,CN1CC2(C)OC(=O)C12,2.1849,1.73682,1.13716,4.8135,72.82,-0.225,0.0055,0.2305,1113.809,0.146367,-439.080611,-439.072092,-439.071147,-439.113627,31.853,-1747.300693027,-1757.952658302,-1768.027942806,-1624.884982289 -gdb_89294,CN1CC2(O)CC(=O)C12,2.02676,1.78901,1.12511,3.396,73.57,-0.2161,-0.0209,0.1952,1113.3761,0.145386,-439.050273,-439.041487,-439.040542,-439.083659,32.954,-1728.263324985,-1738.747745357,-1748.823029861,-1606.079792577 -gdb_89295,OC1CC2(O)CC(=O)C12,2.17913,1.80664,1.18994,4.4611,68.56,-0.2361,-0.0181,0.218,1042.4866,0.133548,-458.943429,-458.934839,-458.933894,-458.977006,32.586,-1673.4886918841,-1683.207551276,-1692.689839775,-1558.162577828 -gdb_89296,CC12CC(O)C1C(O)C2,2.35732,1.63754,1.16896,3.2105,77.8,-0.2409,0.0555,0.2964,1122.4498,0.182173,-424.200978,-424.192073,-424.191128,-424.234122,35.219,-1971.0936202601,-1984.169652802,-1996.023925321,-1829.009894935 -gdb_89297,CC1CC2(C)CC(C)C12,2.07722,1.61509,1.09551,0.164,92.52,-0.2536,0.0739,0.3274,1260.3291,0.228626,-352.341493,-352.331759,-352.330815,-352.375717,38.193,-2331.9345130931,-2348.0458066681,-2362.272690716,-2164.2986212881 -gdb_89298,CC1CC2(C)CC(O)C12,2.17063,1.62769,1.12318,1.6865,84.84,-0.2496,0.0649,0.3145,1193.9973,0.205446,-388.269352,-388.260038,-388.259094,-388.302786,36.835,-2150.3321534751,-2164.9292678331,-2177.970159871,-1995.3154676601 -gdb_89299,CC1CC2(C)OC(C)C12,2.13823,1.66771,1.12758,1.5784,85.5,-0.2315,0.0758,0.3074,1205.1054,0.204496,-388.27361,-388.264064,-388.26312,-388.307589,36.844,-2153.0040867971,-2167.4556190671,-2180.496511105,-1998.3293933871 -gdb_89300,CC1CC2(O)CC(C)C12,2.0985,1.64557,1.11241,1.141,85.16,-0.2417,0.0727,0.3144,1203.2705,0.204925,-388.267177,-388.257692,-388.256748,-388.300932,37.172,-2148.9673214001,-2163.4571317191,-2176.498023757,-1994.152065974 -gdb_89301,CC1CC2(O)CC(O)C12,2.2393,1.64501,1.1427,1.8207,78.06,-0.2382,0.0637,0.3018,1137.3934,0.181232,-424.194882,-424.18557,-424.184626,-424.228763,36.029,-1967.2683253961,-1980.088961775,-1991.943861803,-1825.647074204 -gdb_89302,CC1OC2(C)CC(O)C12,2.23106,1.67757,1.15321,0.6967,77.91,-0.2398,0.0611,0.3009,1141.6921,0.181117,-424.200462,-424.191276,-424.190332,-424.233895,35.565,-1970.7698256161,-1983.6695281291,-1995.524428157,-1828.867450392 -gdb_89303,CC1OC2(C)CN(C)C12,1.95682,1.83313,1.13315,1.9646,83.4,-0.2094,0.0798,0.2892,1188.624,0.192369,-404.313011,-404.303548,-404.302604,-404.34673,35.99,-2029.1243975621,-2042.738832826,-2055.186728859,-1880.663925779 -gdb_89304,CN1CC2(O)CC(O)C12,1.98819,1.84616,1.13677,1.522,75.5,-0.2223,0.0643,0.2866,1125.3158,0.170167,-440.239067,-440.230301,-440.229357,-440.272222,34.193,-1846.390639217,-1858.664715257,-1869.92661928,-1710.691190458 -gdb_89305,OC1CC2(O)CC(O)C12,2.38004,1.6688,1.18676,3.4617,70.57,-0.2422,0.0524,0.2946,1066.9421,0.158323,-460.126269,-460.117555,-460.116611,-460.159257,34.234,-1787.8798175301,-1799.297971294,-1809.966879312,-1658.8131389011 -gdb_89306,CC12CC(C)(C1)C(O)C2,2.58268,1.49917,1.17955,1.2633,85.69,-0.2567,0.0794,0.3361,1167.6783,0.205727,-388.296896,-388.287798,-388.286854,-388.329663,36.691,-2167.6162613711,-2182.3489176731,-2195.389809711,-2012.1810270531 -gdb_89307,CC12CC(C)(O1)C(O)C2,2.59009,1.59543,1.25498,2.0314,78.1,-0.2405,0.084,0.3244,1097.5055,0.181963,-424.227676,-424.218988,-424.218043,-424.260167,34.98,-1987.846855542,-2001.0590575371,-2012.9133300561,-1845.3533668401 -gdb_89308,CC12CC(O)(C1)C(O)C2,2.68273,1.50476,1.19561,2.2224,78.15,-0.2467,0.0684,0.3151,1115.3508,0.182561,-424.224776,-424.216106,-424.215161,-424.257139,35.247,-1986.0270794421,-1999.2505765991,-2011.1048491181,-1843.453269588 -gdb_89309,CC12CC(O)(C1)CC2O,2.61125,1.51786,1.18925,1.7163,78.11,-0.2465,0.0735,0.32,1112.802,0.182271,-424.222559,-424.213765,-424.212821,-424.255056,35.492,-1984.6358919891,-1997.7815780301,-2009.6364780581,-1842.1461683411 -gdb_89310,CC1CC2(C)CC1(C)C2,2.50264,1.48128,1.15295,0.0501,92.65,-0.2776,0.0833,0.3609,1225.5196,0.229438,-352.370191,-352.360933,-352.359989,-352.403016,37.806,-2349.942766375,-2366.3527542341,-2380.579638282,-2181.428989479 -gdb_89311,CC1CC2(C)CC1(C)O2,2.52652,1.5513,1.18825,1.4613,85.22,-0.2354,0.0855,0.3208,1171.583,0.204965,-388.298607,-388.289402,-388.288458,-388.331537,36.746,-2168.6899292701,-2183.3554421091,-2196.396334147,-2013.3569789191 -gdb_89312,CC1CC2(C)CC1(O)C2,2.59484,1.48712,1.17059,1.3165,85.17,-0.2515,0.0766,0.3281,1172.1481,0.205956,-388.297707,-388.288729,-388.287785,-388.330301,36.606,-2168.1251711701,-2182.9331285521,-2195.97402059,-2012.5813777951 -gdb_89313,CC1CC2(O)CC1(C)C2,2.52768,1.50059,1.16284,1.3639,84.99,-0.2483,0.0796,0.328,1170.0943,0.205943,-388.295996,-388.28702,-388.286076,-388.328578,36.638,-2167.0515032711,-2181.860715671,-2194.901607709,-2011.500179788 -gdb_89314,CC1CC2(O)CC1(O)C2,2.62415,1.50529,1.18045,1.0537,77.6,-0.2465,0.0738,0.3203,1117.2603,0.182406,-424.222592,-424.2139,-424.212956,-424.254928,35.456,-1984.6565997861,-1997.8662917451,-2009.7211917731,-1842.065847189 -gdb_89315,CC1OC2(C)CC1(C)C2,2.52542,1.56972,1.20041,1.4259,85.8,-0.2317,0.0857,0.3174,1162.9378,0.204902,-388.294952,-388.285797,-388.284853,-388.32779,36.688,-2166.3963838751,-2181.093272164,-2194.134164202,-2011.005702696 -gdb_89316,CC1OC2(C)CC1(O)C2,2.57541,1.58598,1.21868,1.1301,78.45,-0.2372,0.0651,0.3023,1110.8324,0.181451,-424.219428,-424.210582,-424.209637,-424.251982,35.451,-1982.6711613101,-1995.7842168831,-2007.638489402,-1840.2172056751 -gdb_89317,OC1CC2(O)CC1(O)C2,2.71066,1.52369,1.20584,3.0309,70.61,-0.2423,0.0644,0.3068,1060.8729,0.15898,-460.14933,-460.140939,-460.139995,-460.181447,34.109,-1802.3508025791,-1813.97164175,-1824.640549768,-1672.737563611 -gdb_89318,CC12CC(N)C1(N2)C#N,1.91062,1.79076,1.1105,6.0664,78.11,-0.2499,0.0131,0.263,1137.5478,0.147894,-398.10186,-398.092929,-398.091985,-398.135198,33.568,-1736.435374692,-1746.8288062591,-1756.904718272,-1614.117555358 -gdb_89319,CC12CC(N)C1(O2)C#N,1.97204,1.80533,1.12047,5.2803,74.66,-0.2474,0.0002,0.2476,1113.71,0.135113,-417.983883,-417.975105,-417.974161,-418.017091,32.867,-1674.674683894,-1684.275571594,-1693.758487602,-1559.012852523 -gdb_89320,CC12CC(O)C1(N2)C#C,1.96378,1.76445,1.11805,3.0008,80.33,-0.2389,0.0326,0.2715,1135.0715,0.145516,-401.877472,-401.868347,-401.867403,-401.910893,34.737,-1756.5049950391,-1766.7773173691,-1776.853229382,-1634.599449118 -gdb_89321,CC12CC(O)C1(N2)C#N,1.98083,1.75628,1.11955,3.898,74.6,-0.2765,0.0069,0.2834,1111.221,0.13557,-417.985728,-417.977094,-417.97615,-418.018851,32.371,-1675.8324379991,-1685.5236869951,-1695.0066030031,-1560.117268363 -gdb_89322,CC12CC(O)C1(O2)C#C,2.00735,1.77157,1.1198,2.2495,76.59,-0.2444,0.014,0.2584,1116.311,0.132917,-421.761205,-421.752325,-421.751381,-421.794445,33.841,-1695.8173446311,-1705.354853922,-1714.83776993,-1580.535783714 -gdb_89323,CC12CC(O)C1(O2)C#N,2.01152,1.78207,1.12369,4.4364,70.94,-0.2725,-0.0082,0.2643,1091.985,0.12261,-437.86463,-437.856104,-437.85516,-437.8977,31.766,-1612.1132916121,-1620.983758836,-1629.8736788391,-1503.102428132 -gdb_89324,CC12CC1(C#C)C(O)C2,1.96656,1.72667,1.18874,1.9413,84.17,-0.2239,0.0423,0.2662,1128.2536,0.156755,-385.83221,-385.822907,-385.821963,-385.865744,35.67,-1876.706854025,-1887.7566600061,-1898.425568024,-1748.4948426541 -gdb_89325,CC12CC1(C#N)C(O)C2,1.97414,1.74435,1.20094,5.4891,78.24,-0.2576,0.0217,0.2792,1100.1933,0.14672,-401.940185,-401.931279,-401.930335,-401.973529,33.417,-1795.857966956,-1806.2677137571,-1816.34362577,-1673.9041028421 -gdb_89326,CC1CC2(C)CC12C#C,1.89042,1.71774,1.09948,0.861,91.12,-0.2244,0.0409,0.2653,1211.2071,0.180452,-349.910294,-349.900737,-349.899793,-349.943991,36.946,-2062.0384996301,-2074.7066513221,-2086.56155135,-1920.813834126 -gdb_89327,CC1CC2(C)CC12C#N,1.90005,1.72636,1.10596,4.3721,85.13,-0.2597,0.0205,0.2802,1184.6996,0.170486,-366.018582,-366.009443,-366.008499,-366.052069,34.638,-1981.386022878,-1993.4272930791,-2004.689197102,-1846.4069544511 -gdb_89328,CC1CC2(C)NC12C#C,1.94019,1.74013,1.10331,1.5006,88.01,-0.2167,0.0318,0.2485,1186.8142,0.169157,-365.951472,-365.942108,-365.941164,-365.984992,36.07,-1939.2738938881,-1951.1739745641,-1962.435878587,-1804.315533258 -gdb_89329,CC1CC2(C)NC12C#N,1.95301,1.74597,1.10992,3.6179,82.12,-0.2445,0.011,0.2555,1160.6715,0.158933,-382.057602,-382.048609,-382.047665,-382.090964,33.903,-1857.267252714,-1868.5109589761,-1879.179866994,-1728.5871196291 -gdb_89330,CC1CC2(C)OC12C#C,1.94651,1.77515,1.10405,1.8542,83.84,-0.2369,0.0219,0.2588,1170.1594,0.156147,-385.835516,-385.826216,-385.825272,-385.869051,35.432,-1878.781398779,-1889.8330872871,-1900.501995305,-1750.5700149171 -gdb_89331,CC1CC2(C)OC12C#N,1.95449,1.78421,1.10987,4.3004,78.09,-0.2685,0,0.2685,1144.6679,0.145858,-401.940112,-401.931164,-401.93022,-401.973494,33.345,-1795.8121587991,-1806.1955502221,-1816.271462235,-1673.8821400271 -gdb_89332,CC1CC2(O)CC12C#C,1.89651,1.73175,1.10116,1.0413,84.23,-0.2137,0.0402,0.2539,1168.1416,0.15664,-385.831659,-385.822285,-385.821341,-385.865271,35.924,-1876.3610965661,-1887.3663494081,-1898.035257426,-1748.1980308971 -gdb_89333,CC1CC2(O)CC12C#N,1.90223,1.74486,1.10816,4.1843,78.38,-0.2429,0.0197,0.2625,1141.3087,0.146698,-401.939771,-401.930878,-401.929934,-401.973073,33.539,-1795.5981782301,-1806.016082648,-1816.091994661,-1673.617958738 -gdb_89334,CC1NC2(C)CC12C#N,1.92318,1.73561,1.11456,3.6458,82.08,-0.2319,0.0174,0.2493,1161.1183,0.15898,-382.055705,-382.046695,-382.045751,-382.089083,34.073,-1856.076868141,-1867.3099067501,-1877.978814768,-1727.4067752001 -gdb_89335,CC1OC2(C)CC12C#C,1.98647,1.70074,1.12018,0.7496,83.93,-0.2261,0.0342,0.2603,1165.4593,0.156168,-385.832065,-385.822746,-385.821802,-385.865601,35.56,-1876.6158652201,-1887.655631057,-1898.324539075,-1748.405108867 -gdb_89336,CC1OC2(C)CC12C#N,1.9903,1.71389,1.12706,3.0629,78.23,-0.2548,0.0123,0.2671,1138.6718,0.146061,-401.939041,-401.930121,-401.929177,-401.972388,33.315,-1795.14009666,-1805.541058335,-1815.616970348,-1673.1881150731 -gdb_89337,CN1CC2(C)CC12C#N,1.91489,1.82366,1.1444,4.6487,82.06,-0.229,0.0087,0.2377,1140.9845,0.158342,-382.046001,-382.036943,-382.035998,-382.079437,33.874,-1849.987520805,-1861.1904389821,-1871.858719491,-1721.353823386 -gdb_89338,CN1CC2(N)CC12C#N,1.92929,1.83627,1.14988,5.6121,78.82,-0.2226,0.0114,0.234,1114.5717,0.147477,-398.089897,-398.081043,-398.080099,-398.123055,33.506,-1728.928484525,-1739.3702342851,-1749.446146298,-1606.497713571 -gdb_89339,CN1CC2(O)CC12C#C,1.95421,1.79059,1.13684,2.1282,81.13,-0.2071,0.0296,0.2366,1125.2191,0.144355,-401.859243,-401.849802,-401.848858,-401.893336,35.179,-1745.066133478,-1755.140162964,-1765.216074977,-1623.582273605 -gdb_89340,CN1CC2(O)CC12C#N,1.9516,1.81238,1.14513,4.8304,75.28,-0.2293,0.0079,0.2371,1098.4193,0.134469,-417.965755,-417.956885,-417.955941,-417.999095,32.845,-1663.299200742,-1672.842357614,-1682.325273622,-1547.720200559 -gdb_89341,NC12CC1(C#N)C(O)C2,2.00774,1.75057,1.19472,6.4849,75.17,-0.2447,0.0245,0.2692,1077.8417,0.135836,-417.984841,-417.97611,-417.975166,-418.017954,33.075,-1675.275837516,-1684.906218139,-1694.389134147,-1559.55439279 -gdb_89342,OC1CC2(O)CC12C#C,1.95681,1.73925,1.12008,0.8757,77.26,-0.2173,0.0397,0.257,1112.3606,0.133083,-421.756308,-421.747203,-421.746259,-421.789729,34.655,-1692.744433058,-1702.140752824,-1711.623668832,-1577.57645127 -gdb_89343,OC1CC2(O)CC12C#N,1.97159,1.73341,1.12119,2.9636,71.55,-0.2465,0.0144,0.2609,1088.5555,0.123302,-437.865675,-437.85712,-437.856175,-437.898725,32.148,-1612.7690385171,-1621.62130798,-1630.510600474,-1503.7456248571 -gdb_89344,CC12CC(O)C1(N2)C=O,1.96397,1.71637,1.12985,2.0517,74.28,-0.2484,-0.0313,0.2171,1126.5841,0.146136,-439.060895,-439.051956,-439.051012,-439.094472,33.226,-1734.9287255831,-1745.317137078,-1755.3930490911,-1612.865047394 -gdb_89345,CC12CC(O)C1(O2)C=O,1.97896,1.73995,1.12807,3.6481,71.18,-0.255,-0.0386,0.2164,1113.0247,0.132519,-458.935062,-458.92597,-458.925026,-458.968788,33.101,-1668.2383240811,-1677.642173955,-1687.1250899631,-1553.005708866 -gdb_89346,CC12CC1(C=O)C(O)C2,2.08182,1.67532,1.20003,4.0101,77.76,-0.2351,-0.0192,0.2159,1106.1718,0.157278,-423.014156,-423.005022,-423.004078,-423.047698,34.231,-1854.2037537761,-1865.3589812691,-1876.027889287,-1725.7407388051 -gdb_89347,CC1CC2(C)CC12C=O,2.21545,1.54092,1.10291,2.9472,84.94,-0.2391,-0.0217,0.2173,1193.5584,0.180858,-387.090981,-387.081602,-387.080658,-387.124657,35.474,-2038.7453655501,-2051.5245863351,-2063.379486363,-1897.2514986851 -gdb_89348,CC1CC2(C)NC12C=O,2.28661,1.56886,1.11388,2.6242,82.06,-0.231,-0.0323,0.1987,1165.275,0.169653,-403.133502,-403.124347,-403.123403,-403.166923,34.558,-1916.8235043951,-1928.8541069431,-1940.116010966,-1781.5469967021 -gdb_89349,CC1CC2(C)OC12C=O,2.24622,1.60104,1.10816,3.6573,77.9,-0.2524,-0.0393,0.2131,1155.7011,0.156194,-423.011845,-423.002593,-423.001649,-423.045609,34.179,-1852.7535804771,-1863.8347619081,-1874.503669926,-1724.4298725041 -gdb_89350,CC1CC2(O)CC12C=O,2.50905,1.50634,1.15441,2.7336,77.83,-0.2275,-0.0234,0.204,1120.2915,0.157434,-423.014927,-423.00602,-423.005075,-423.048179,33.997,-1854.6875632151,-1865.985235251,-1876.65351576,-1726.042570634 -gdb_89351,CC1OC2(C)CC12C=O,2.2359,1.57167,1.11933,1.7662,78.13,-0.2431,-0.0279,0.2152,1150.1704,0.156456,-423.012584,-423.003387,-423.002443,-423.046259,34.156,-1853.2173096281,-1864.333004054,-1875.001912072,-1724.8377533541 -gdb_89352,CN1CC2(C)CC12C=O,2.21208,1.62738,1.14246,2.9592,81.76,-0.2213,-0.0259,0.1955,1148.7905,0.168929,-403.121717,-403.112454,-403.11151,-403.1553,34.646,-1909.42831083,-1921.3911424061,-1932.653046429,-1774.253459595 -gdb_89353,CN1CC2(O)CC12C=O,2.24794,1.64567,1.15569,2.7481,75.14,-0.224,-0.0249,0.1991,1100.3749,0.145137,-439.043548,-439.034491,-439.033547,-439.077334,33.542,-1724.04332696,-1734.357692393,-1744.433604406,-1602.110798152 -gdb_89354,OC1CC2(O)CC12C=O,2.55794,1.5326,1.17377,3.1521,71.05,-0.2319,-0.0253,0.2066,1061.5059,0.133855,-458.940183,-458.931573,-458.930629,-458.973212,32.683,-1671.4517976701,-1681.1581068821,-1690.6410228901,-1555.781808682 -gdb_89355,CC12CC(C(O)C1)C2=O,2.65348,1.49875,1.23391,2.93,75.35,-0.2342,-0.003,0.2312,1078.5989,0.159184,-423.035678,-423.027255,-423.026311,-423.068286,32.68,-1867.7090024741,-1879.3103888661,-1889.9792968841,-1738.6598940971 -gdb_89356,CC12CC(O)C(N1)C2=O,2.63717,1.53973,1.25952,3.7318,71.87,-0.2429,-0.012,0.2309,1050.746,0.147575,-439.073815,-439.065501,-439.064556,-439.106382,32,-1743.0361418631,-1753.816746483,-1763.892030987,-1620.338679584 -gdb_89357,CC12CC(O)C(O1)C2=O,2.6777,1.55518,1.26182,1.8154,68.23,-0.2512,-0.0223,0.229,1032.0695,0.134996,-458.95712,-458.949008,-458.948064,-458.989607,31.117,-1682.0799176031,-1692.098726297,-1701.581642305,-1566.069818737 -gdb_89358,CC1CC2(C)CC1C2=O,2.42343,1.5363,1.32947,2.8537,82.19,-0.2276,0.0001,0.2277,1105.11,0.1827,-387.111539,-387.102832,-387.101888,-387.144425,33.916,-2051.6456955721,-2064.8466024051,-2076.701502433,-1909.6560965971 -gdb_89359,CC1CC2(C)NC1C2=O,2.46305,1.55828,1.3369,3.337,78.57,-0.2359,-0.0083,0.2277,1081.8215,0.171161,-403.148614,-403.140022,-403.139078,-403.181404,33.269,-1926.306420403,-1938.690310518,-1949.952214541,-1790.6339545311 -gdb_89360,CC1CC2(C)OC1C2=O,2.48562,1.57676,1.31813,2.5403,75.03,-0.2424,-0.0107,0.2317,1070.4572,0.158261,-423.031243,-423.02265,-423.021706,-423.064168,32.732,-1864.9260000591,-1876.4207099211,-1887.089617939,-1736.0758120351 -gdb_89361,CC1CC2(O)CC1C2=O,2.4312,1.56555,1.3462,4.1536,74.98,-0.2298,-0.0043,0.2255,1054.7828,0.159104,-423.033173,-423.024787,-423.023842,-423.065701,32.743,-1866.137092429,-1877.761696654,-1888.429977163,-1737.037783332 -gdb_89362,CC1OC2(C)CC1C2=O,2.3567,1.64783,1.40558,2.3861,75.72,-0.2218,-0.0151,0.2067,1044.4078,0.158133,-423.029977,-423.02149,-423.020546,-423.062644,32.74,-1864.131573665,-1875.692799481,-1886.361707499,-1735.1194883191 -gdb_89363,CN1CC2(C)CC1C2=O,2.66421,1.51687,1.24422,3.2566,79.54,-0.2097,-0.0059,0.2038,1102.1786,0.170632,-403.136005,-403.127377,-403.126433,-403.168813,33.225,-1918.394159422,-1930.7554592131,-1942.017363236,-1782.732988712 -gdb_89364,CN1CC2(O)CC1C2=O,2.68886,1.53771,1.25939,4.4839,72.34,-0.2143,-0.0112,0.2031,1052.7233,0.14699,-439.056363,-439.048082,-439.047138,-439.08875,32.043,-1732.084854795,-1742.886167212,-1752.962079225,-1609.274440896 -gdb_89365,OC1CC2(O)CC1C2=O,2.4653,1.6008,1.36515,5.2814,68.17,-0.2313,-0.0039,0.2274,1001.2015,0.135478,-458.956202,-458.948093,-458.947149,-458.988488,31.521,-1681.5038643411,-1691.524555562,-1701.0074715701,-1565.367636166 -gdb_89366,CC12CC(O)C(C1)C=C2,2.65551,1.62205,1.31248,1.4272,81.89,-0.2341,0.0188,0.2529,1060.9068,0.184172,-387.103034,-387.095059,-387.094115,-387.134789,33.106,-2046.308731527,-2059.968974948,-2071.823874976,-1903.6094198731 -gdb_89367,CC12CC(O)C(O1)C=C2,2.69836,1.71165,1.36963,1.8958,74.33,-0.2388,0.0048,0.2436,1003.1321,0.160258,-423.029662,-423.022029,-423.021085,-423.061244,31.453,-1863.93390833,-1876.031026832,-1886.6999348501,-1734.240975719 -gdb_89368,CC1CC2(C)CC1C=C2,2.81213,1.50102,1.34487,0.1921,89.23,-0.2315,0.0229,0.2544,1109.12,0.207698,-351.17827,-351.170039,-351.169095,-351.210194,34.313,-2229.8532315,-2245.1305656141,-2258.171457652,-2074.1450307671 -gdb_89369,CC1CC2(C)OC1C=C2,2.94808,1.54181,1.37539,1.4677,81.64,-0.2421,0.0133,0.2554,1060.3344,0.183524,-387.103115,-387.09507,-387.094125,-387.134977,32.979,-2046.3595597561,-2059.9758775471,-2071.830150066,-1903.7273915651 -gdb_89370,CC1CC2(O)CC1C=C2,2.83331,1.52827,1.36302,1.2316,81.72,-0.2369,0.0148,0.2516,1055.2972,0.18424,-387.103754,-387.095862,-387.094918,-387.135367,33.071,-2046.760538007,-2060.4728646751,-2072.327764703,-1903.972120075 -gdb_89371,CC1OC2(C)CC1C=C2,2.75737,1.63398,1.4344,1.2331,82.39,-0.2324,0.0116,0.244,1039.0912,0.183297,-387.104083,-387.096062,-387.095118,-387.135844,33.056,-2046.9669884681,-2060.598366475,-2072.453266503,-1904.271441868 -gdb_89372,CC1OC2(C)OC1C=C2,2.90415,1.67312,1.46306,1.4062,74.68,-0.2394,0.0023,0.2417,992.5939,0.15902,-423.031564,-423.023709,-423.022765,-423.063297,31.727,-1865.1274304481,-1877.0852419521,-1887.75414997,-1735.529251696 -gdb_89373,OC1CC2(O)CC1C=C2,2.91806,1.53979,1.38395,2.3055,74.5,-0.2318,0.0217,0.2536,1001.9854,0.160511,-423.027329,-423.019623,-423.018679,-423.058832,31.95,-1862.4699298331,-1874.521240178,-1885.190148196,-1732.727424011 -gdb_89374,CC12CC(O)CC1(C)N2,2.58267,1.36437,1.06995,1.5785,82.23,-0.225,0.0772,0.3022,1223.4489,0.194018,-404.349664,-404.340316,-404.339372,-404.382945,36.688,-2052.1244849391,-2065.811083738,-2078.258979771,-1903.389164214 -gdb_89375,CC12CC(O)CC1(C)O2,2.62627,1.37753,1.06707,1.255,78.27,-0.2467,0.0761,0.3227,1206.751,0.181005,-424.238259,-424.228897,-424.227952,-424.271695,36.167,-1994.4877832891,-2007.2770442181,-2019.1313167371,-1852.5872905921 -gdb_89376,CC12CC1(C)CC(O)C2,2.51621,1.3477,1.07382,1.2654,85.54,-0.2495,0.0784,0.3279,1243.7568,0.205456,-388.302703,-388.293234,-388.29229,-388.336045,37.4,-2171.2602061341,-2185.7600565971,-2198.800948635,-2016.1857894911 -gdb_89377,CC12CC1(O)CC(O)C2,2.61842,1.34945,1.08958,2.3911,78.36,-0.2469,0.0748,0.3218,1190.7311,0.181913,-424.226724,-424.217566,-424.216622,-424.259757,36.204,-1987.2494669741,-2000.166739739,-2012.021639767,-1845.09608815 -gdb_89378,CC1CC2(C)CC2(C)C1,2.42614,1.41264,1.12184,0.2303,92.43,-0.2466,0.0813,0.3279,1261.1367,0.228985,-352.375319,-352.36557,-352.364626,-352.408937,38.575,-2353.160632527,-2369.2625134671,-2383.489397515,-2185.144470268 -gdb_89379,CC1CC2(C)CC2(C)O1,2.49199,1.46908,1.15405,1.2737,85.67,-0.2198,0.0825,0.3023,1205.956,0.204385,-388.300534,-388.290854,-388.28991,-388.334647,37.354,-2169.8991391131,-2184.2665851771,-2197.307477215,-2015.3085319091 -gdb_89380,CC1CC2(C)CC2(O)C1,2.56455,1.33448,1.0744,1.5165,85.21,-0.2311,0.0699,0.301,1253.5957,0.205211,-388.298976,-388.289497,-388.288553,-388.332605,37.357,-2168.921480091,-2183.4150554641,-2196.455947502,-2014.0271585311 -gdb_89381,CC1CC2(C)OC2(C)C1,2.45675,1.50512,1.16856,1.8146,85.19,-0.2453,0.0846,0.3299,1195.5879,0.204673,-388.313905,-388.304362,-388.303418,-388.347366,37.215,-2178.289561952,-2192.7429767491,-2205.783868787,-2023.2898188801 -gdb_89382,CC1CC2(O)CC2(C)O1,2.58311,1.46854,1.16655,1.9793,78.56,-0.2223,0.0761,0.2984,1155.9324,0.180634,-424.223941,-424.214481,-424.213537,-424.258847,36.219,-1985.5031094271,-1998.230874474,-2010.085774502,-1844.52505496 -gdb_89383,CC1CC2(O)CC2(O)C1,2.63639,1.42037,1.16592,2.2268,77.47,-0.2309,0.0661,0.2971,1149.2291,0.181783,-424.223573,-424.214476,-424.213532,-424.256561,36.133,-1985.2721861151,-1998.227736929,-2010.082636957,-1843.090569386 -gdb_89384,CC1OC2(C)CC2(C)O1,2.53679,1.51918,1.18388,1.1838,78.86,-0.2337,0.0842,0.3179,1157.0081,0.1801,-424.229383,-424.220022,-424.219078,-424.262843,35.947,-1988.9180134051,-2001.707901843,-2013.562801871,-1847.0325809241 -gdb_89385,OC1CC2(O)CC2(O)C1,2.64153,1.48705,1.22101,3.121,70.62,-0.2302,0.0655,0.2957,1072.0894,0.158549,-460.151759,-460.143126,-460.142182,-460.184161,34.62,-1803.8750219401,-1815.344003933,-1826.012911951,-1674.4406230371 -gdb_89386,CC12CC(O)C(=O)C1N2,2.69268,1.47629,1.21824,2.1325,72.72,-0.236,-0.0335,0.2025,1077.371,0.148171,-439.09217,-439.083858,-439.082914,-439.124816,31.991,-1754.5540695581,-1765.3359291961,-1775.4118412091,-1631.90618049 -gdb_89387,CC12CC(O)C(=O)C1O2,2.96389,1.42102,1.09638,3.381,68.57,-0.2463,-0.0394,0.2069,1107.6743,0.134528,-458.969603,-458.961223,-458.960279,-459.002656,31.603,-1689.9131124501,-1699.763748732,-1709.2466647401,-1574.258183678 -gdb_89388,CC12CC1C(=O)C(O)C2,2.65047,1.44488,1.20151,2.2193,75.92,-0.2322,-0.0205,0.2116,1107.0785,0.159286,-423.048623,-423.040131,-423.039187,-423.081421,32.981,-1875.8321064791,-1887.39019475,-1898.0591027681,-1746.902224812 -gdb_89389,CC12CN1C(=O)C(O)C2,2.82374,1.45635,1.14979,3.5267,71.95,-0.2517,-0.0212,0.2305,1099.5121,0.147256,-439.094536,-439.086198,-439.085254,-439.127267,32.132,-1756.038755852,-1766.8043002561,-1776.880212269,-1633.444205049 -gdb_89390,CC1CC2(C)CC2C1=O,2.63264,1.39601,1.13815,3.1659,82.66,-0.2308,-0.0086,0.2222,1181.0732,0.18249,-387.124534,-387.11561,-387.114666,-387.157915,34.466,-2059.800175027,-2072.8649124071,-2084.719812435,-1918.1211930071 -gdb_89391,CC1CC2(C)CN2C1=O,2.77439,1.45348,1.11321,3.8126,78.8,-0.2435,-0.005,0.2385,1159.1429,0.170673,-403.172377,-403.163598,-403.162653,-403.205707,33.534,-1941.21791677,-1953.4844627021,-1964.745739216,-1805.8843057581 -gdb_89392,CC1CC2(C)NC2C1=O,2.6454,1.43303,1.17579,3.5743,79.25,-0.2263,-0.0159,0.2104,1143.5202,0.171132,-403.165514,-403.156779,-403.155834,-403.198568,33.669,-1936.911322503,-1949.205478831,-1960.466755345,-1801.4045190071 -gdb_89393,CC1CC2(C)OC2C1=O,2.6884,1.45373,1.18451,3.1964,75.43,-0.2364,-0.0282,0.2081,1120.7282,0.158284,-423.0501,-423.041418,-423.040473,-423.083192,32.986,-1876.7589372721,-1888.1977988331,-1898.8660793421,-1748.0135432511 -gdb_89394,CC1CC2(O)CC2C1=O,2.66489,1.41109,1.14917,3.7841,75.24,-0.2345,-0.0132,0.2213,1126.6582,0.158706,-423.046475,-423.037814,-423.03687,-423.079593,33.389,-1874.4842171471,-1885.9362563971,-1896.6051644151,-1745.75513836 -gdb_89395,CC1OC2(C)CC2C1=O,2.67277,1.47681,1.18012,2.2896,76.17,-0.2384,-0.0205,0.2179,1119.8966,0.157705,-423.045924,-423.037168,-423.036224,-423.079209,33.314,-1874.1384596881,-1885.5308855831,-1896.199793601,-1745.5141749041 -gdb_89396,CN1CC2(C)CC2C1=O,2.884,1.40574,1.10255,3.8165,80.44,-0.2321,0.0317,0.2638,1169.1451,0.171616,-403.192108,-403.183296,-403.182352,-403.22526,33.27,-1953.5992968491,-1965.845134984,-1977.107039007,-1818.153989235 -gdb_89397,CN1CC2(C)CN2C1=O,2.92106,1.47685,1.13841,4.7289,76.73,-0.2416,0.0351,0.2767,1125.0515,0.159749,-419.234906,-419.226197,-419.225253,-419.268063,32.393,-1831.8512556871,-1843.2725469961,-1853.941455014,-1702.786459585 -gdb_89398,CN1CC2(C)NC2C1=O,2.9568,1.41302,1.10016,4.2859,77.03,-0.2292,0.0234,0.2525,1151.1086,0.160147,-419.230505,-419.221837,-419.220893,-419.263548,32.518,-1829.089588578,-1840.536607756,-1851.205515774,-1699.95325645 -gdb_89399,CN1CC2(C)OC2C1=O,3.02176,1.41899,1.0983,4.1875,73.09,-0.2392,0.0096,0.2488,1134.2592,0.147169,-439.113944,-439.105289,-439.104344,-439.147063,31.946,-1768.217450524,-1778.7840745751,-1788.859359079,-1645.866373213 -gdb_89400,CN1CC2(O)CC2C1=O,2.93386,1.41602,1.10681,4.3585,73.18,-0.2354,0.0266,0.2621,1118.4066,0.147822,-439.112914,-439.104376,-439.103431,-439.145806,32.199,-1767.571116254,-1778.211158858,-1788.286443362,-1645.0775944 -gdb_89401,OC1CC2(O)CC2C1=O,2.68592,1.46136,1.21355,2.6298,68.5,-0.2359,-0.0249,0.211,1053.3158,0.135499,-458.970409,-458.962175,-458.961231,-459.00297,31.896,-1690.4188847041,-1700.3611373,-1709.844053308,-1574.455221504 -gdb_89402,CC12CC(O)C(O)C1N2,2.82755,1.41377,1.10177,1.8496,73.96,-0.237,0.0504,0.2874,1145.5081,0.171606,-440.269505,-440.260616,-440.259672,-440.303005,34.181,-1865.4907581591,-1877.6876505921,-1888.9495546151,-1730.007800005 -gdb_89403,CC12CC(O)C(O)C1O2,2.92884,1.43119,1.22106,3.1263,70.21,-0.2485,0.0767,0.3253,1083.6421,0.159455,-460.163886,-460.155669,-460.154725,-460.196093,32.827,-1811.4848235831,-1823.21484932,-1833.883757338,-1681.928060425 -gdb_89404,CC12CC1C(O)C(O)C2,2.78321,1.40217,1.17517,1.6953,77.51,-0.2535,0.0705,0.3239,1139.1051,0.183239,-424.230621,-424.221867,-424.220923,-424.263341,34.885,-1989.6948695471,-2002.865655948,-2014.7205559761,-1847.3450804061 -gdb_89405,CC1C(O)CC2(C)CN12,2.69109,1.44736,1.19289,2.4079,81.8,-0.2215,0.0673,0.2888,1155.8102,0.194204,-404.341573,-404.332436,-404.331492,-404.374561,36.024,-2047.04730962,-2060.866312818,-2073.314208851,-1898.1281287581 -gdb_89406,CC1C2CC2(C)CC1O,2.68572,1.37902,1.15976,1.441,85.33,-0.2522,0.0706,0.3228,1198.4012,0.206,-388.300998,-388.291743,-388.290799,-388.334072,36.8,-2170.1903032891,-2184.8244406781,-2197.865332716,-2014.9477142341 -gdb_89407,CC1C2CC2(O)CC1O,2.72553,1.38932,1.16804,2.1767,77.83,-0.2367,0.0663,0.303,1143.7825,0.1823,-424.223799,-424.21486,-424.213916,-424.256571,35.657,-1985.4140031491,-1998.4687003851,-2010.323600413,-1843.0968444761 -gdb_89408,CC1C2NC2(C)CC1O,2.74731,1.41098,1.19117,3.3169,81.76,-0.2406,0.0693,0.3099,1161.1661,0.195258,-404.352251,-404.343433,-404.342489,-404.384976,35.28,-2053.7478507221,-2067.7670292911,-2080.214925324,-1904.663634993 -gdb_89409,CC1C2OC2(C)CC1O,2.79438,1.42679,1.19697,2.7648,77.79,-0.2537,0.0821,0.3358,1141.2512,0.182307,-424.237374,-424.228555,-424.227611,-424.270176,34.8,-1993.9324378241,-2007.06243614,-2018.917336168,-1851.634104421 -gdb_89410,CC1CC2(C)CC2C1C,2.54083,1.3794,1.05336,0.2759,91.83,-0.2491,0.0756,0.3247,1287.3276,0.229417,-352.368157,-352.358596,-352.357652,-352.401805,38.112,-2348.666413069,-2364.8862657011,-2379.113149749,-2180.6690760801 -gdb_89411,CC1CC2(C)CC2C1O,2.64604,1.40509,1.07982,1.4316,85.02,-0.2507,0.066,0.3167,1226.6108,0.205972,-388.29668,-388.287412,-388.286468,-388.330045,36.751,-2167.480719427,-2182.1066991991,-2195.147591237,-2012.4207354911 -gdb_89412,CC1CC2(C)NC2C1O,2.71521,1.41858,1.08964,3.0796,81.41,-0.2398,0.0649,0.3047,1199.7602,0.194982,-404.345798,-404.336831,-404.335887,-404.37905,35.46,-2049.698535145,-2063.6242148731,-2076.072110906,-1900.9450166591 -gdb_89413,CC1CC2(C)OC2C1C,2.66139,1.39794,1.06693,1.8101,84.84,-0.2494,0.0783,0.3276,1242.5519,0.205263,-388.301113,-388.291708,-388.290763,-388.334883,36.637,-2170.262466824,-2184.8024778631,-2197.842742392,-2015.456624033 -gdb_89414,CC1CC2(C)OC2C1O,2.76596,1.42283,1.09393,2.6102,77.58,-0.2491,0.0717,0.3209,1181.5135,0.182115,-424.230397,-424.221437,-424.220493,-424.263714,34.94,-1989.5543075311,-2002.595827078,-2014.450727106,-1847.5791412631 -gdb_89415,CC1CC2(O)CC2C1C,2.58111,1.38878,1.06116,1.0807,84.44,-0.2493,0.0769,0.3262,1233.7758,0.2058,-388.291175,-388.28193,-388.280986,-388.324474,36.968,-2164.0262823821,-2178.666694861,-2191.707586899,-2008.9248828521 -gdb_89416,CC1CC2(O)CC2C1O,2.69154,1.41385,1.0876,1.3155,77.65,-0.2502,0.0648,0.315,1173.7026,0.18221,-424.21978,-424.210774,-424.20983,-424.252937,35.682,-1982.8920444781,-1995.9046986111,-2007.7595986391,-1840.81647677 -gdb_89417,CC1OC2(C)CC2C1C,2.62234,1.43269,1.15022,1.2614,85,-0.2212,0.0799,0.3011,1203.3484,0.205087,-388.294548,-388.285154,-388.28421,-388.328051,36.873,-2166.1428702391,-2180.689783877,-2193.730675915,-2011.169482545 -gdb_89418,CC1OC2(C)CC2C1O,2.65146,1.48662,1.12987,1.5182,78.15,-0.2357,0.0704,0.3061,1160.0704,0.181221,-424.222341,-424.213029,-424.212085,-424.256022,35.752,-1984.499095027,-1997.319731406,-2009.174631434,-1842.752342035 -gdb_89419,OC1CC2(O)CC2C1O,2.82586,1.41009,1.19159,1.1656,70.62,-0.2494,0.0532,0.3026,1084.8993,0.159568,-460.151974,-460.143605,-460.142661,-460.184272,33.665,-1804.0099363751,-1815.644580744,-1826.313488762,-1674.510276536 -gdb_89420,CC12CC(O)C=CC1N2,2.62414,1.55337,1.29163,2.5218,80.39,-0.222,-0.0063,0.2158,1073.7373,0.17255,-403.141676,-403.133396,-403.132452,-403.173843,33.206,-1921.9527629611,-1934.532435884,-1945.794339907,-1785.889358982 -gdb_89421,CC12CC(O)C=CC1O2,2.66256,1.5929,1.31712,2.8872,75.89,-0.2449,-0.0101,0.2348,1044.6132,0.159965,-423.028947,-423.020938,-423.019994,-423.060899,32.187,-1863.4852393951,-1875.346414513,-1886.015322531,-1734.024485114 -gdb_89422,CC12CC1C=CC(O)C2,2.57568,1.51421,1.26432,1.0984,84.21,-0.229,0.0083,0.2373,1107.5512,0.183535,-387.096215,-387.087678,-387.086734,-387.128628,34.255,-2042.029747656,-2055.3373310191,-2067.192231047,-1899.7433369241 -gdb_89423,CC1CC2(C)CC2C=C1,2.53515,1.45494,1.19513,0.3113,91.19,-0.2208,0.0264,0.2472,1184.9317,0.207157,-351.167987,-351.15921,-351.158265,-351.200631,35.461,-2223.400556453,-2238.3352706531,-2251.375535182,-2068.1441622 -gdb_89424,CC1CC2(C)NC2C=C1,2.57168,1.50276,1.24081,1.5637,87.71,-0.2246,0.0181,0.2427,1142.8313,0.1957,-367.213418,-367.20481,-367.203866,-367.245886,34.64,-2103.304746488,-2117.4563294561,-2129.904225489,-1954.315284618 -gdb_89425,CC1CC2(C)OC2C=C1,2.60226,1.535,1.25754,1.7526,83.53,-0.2364,0.0041,0.2404,1116.1136,0.18281,-387.100254,-387.091674,-387.09073,-387.132776,34.037,-2044.5642565071,-2057.8448569831,-2069.699757011,-1902.346244256 -gdb_89426,CC1CC2(O)CC2C=C1,2.70713,1.39605,1.08008,1.2877,84.39,-0.2299,0.0206,0.2505,1195.7035,0.183047,-387.092471,-387.08392,-387.082975,-387.125133,34.403,-2039.68035396,-2052.979152197,-2064.833424716,-1897.5501929691 -gdb_89427,CC1OC2(C)CC2C=C1,2.54734,1.57024,1.24461,0.8619,84.55,-0.2181,0.0188,0.2369,1120.1306,0.182099,-387.088684,-387.07995,-387.079005,-387.121627,34.486,-2037.3039773771,-2050.487941467,-2062.342213986,-1895.350146415 -gdb_89428,OC1CC2(O)CC2C=C1,2.7406,1.41195,1.08947,0.3103,76.9,-0.2372,0.0158,0.253,1138.5816,0.159415,-423.015757,-423.007417,-423.006473,-423.048268,33.282,-1855.2083956851,-1866.861865324,-1877.530773342,-1726.0984189351 -gdb_89429,CC12CC(O)C3C(O1)C23,2.88235,1.69935,1.47101,2.6174,73.14,-0.2343,0.0775,0.3118,970.1358,0.160094,-422.999781,-422.992314,-422.99137,-423.031166,30.918,-1845.1833119011,-1857.3845968971,-1868.0535049151,-1715.366760017 -gdb_89430,CC12CC3C(C(O)C1)N23,2.84608,1.64961,1.42388,2.0435,77.35,-0.2302,0.0675,0.2977,1005.2069,0.172239,-403.121797,-403.113954,-403.113009,-403.153533,31.912,-1909.4785115501,-1922.3324059061,-1933.59368242,-1773.1446511921 -gdb_89431,CC12CC3C(C13)C(O)C2,2.75945,1.6288,1.39266,1.3608,81.13,-0.2483,0.0775,0.3258,1034.5584,0.183983,-387.074703,-387.066812,-387.065868,-387.106408,32.658,-2028.5307740481,-2042.2437282251,-2054.098628253,-1885.8000869441 -gdb_89432,CC12CN3C(C13)C(O)C2,2.81169,1.65534,1.3973,3.093,77.38,-0.2225,0.0666,0.2892,1012.2333,0.172326,-403.11015,-403.102364,-403.10142,-403.141793,31.807,-1902.169914227,-1915.0595765961,-1926.321480619,-1765.777695532 -gdb_89433,CC1CC2(C)CC3C1C23,2.72511,1.57326,1.33695,0.275,88.08,-0.2472,0.0892,0.3364,1101.5811,0.207374,-351.148975,-351.140726,-351.139781,-351.181022,34.04,-2211.4703553451,-2226.7363942971,-2239.776658826,-2055.839338219 -gdb_89434,CC1CC2(C)CC3C2N13,2.83539,1.59851,1.37194,1.3585,84.55,-0.2306,0.0895,0.3201,1067.1687,0.195514,-367.189128,-367.181004,-367.18006,-367.221081,33.208,-2088.062552878,-2102.5178502021,-2114.965746235,-1938.7499238731 -gdb_89435,CC1CC2(C)CN3C1C23,2.77862,1.59713,1.34216,1.8313,84.31,-0.2199,0.083,0.3029,1078.6297,0.195727,-367.185315,-367.177164,-367.17622,-367.217311,33.201,-2085.6698610611,-2100.1082156421,-2112.556111675,-1936.3842149431 -gdb_89436,CC1CC2(C)OC3C1C23,2.86507,1.63419,1.4061,1.6159,80.69,-0.2197,0.0872,0.3069,1038.1954,0.183037,-387.071871,-387.063868,-387.062923,-387.103748,32.694,-2026.75366856,-2040.3963417291,-2052.250614248,-1884.1309130041 -gdb_89437,CC1CC2(O)CC3C1C23,2.76346,1.59351,1.35297,1.1021,80.61,-0.2417,0.0774,0.319,1049.7496,0.183707,-387.074199,-387.066193,-387.065249,-387.106048,32.948,-2028.2145095121,-2041.8553001541,-2053.710200182,-1885.574183704 -gdb_89438,CC1CC2(O)CC3C2N13,2.87255,1.62104,1.3897,2.0524,77.1,-0.2324,0.0723,0.3048,1015.034,0.171859,-403.113313,-403.105441,-403.104496,-403.145054,32.096,-1904.1547251941,-1916.990421789,-1928.251698303,-1767.824002381 -gdb_89439,CC1CC2(O)CN3C1C23,2.81389,1.61952,1.35898,2.4777,76.94,-0.2189,0.0691,0.288,1026.5719,0.171931,-403.10978,-403.101834,-403.10089,-403.141634,32.166,-1901.9377358971,-1914.726996826,-1925.988900849,-1765.677921601 -gdb_89440,CC1OC2(C)CC3C1C23,2.69007,1.70697,1.40884,1.3874,81.42,-0.2321,0.0924,0.3245,1036.7321,0.183078,-387.077203,-387.069199,-387.068255,-387.109059,32.701,-2030.099546548,-2043.7415922081,-2055.596492236,-1887.463613303 -gdb_89441,CC1OC2(C)CN3C1C23,2.73204,1.73579,1.41328,0.7618,77.64,-0.2271,0.0849,0.312,1014.4594,0.171339,-403.111574,-403.103656,-403.102712,-403.143403,31.896,-1903.0634870431,-1915.870318224,-1927.132222247,-1766.787985022 -gdb_89442,CN1CC2(C)OC3C1C23,3.03582,1.61416,1.30488,2.1693,78.37,-0.1962,0.0835,0.2797,1048.6535,0.170917,-403.098155,-403.090199,-403.089255,-403.130134,31.918,-1894.642943772,-1907.425929611,-1918.687833634,-1758.461568101 -gdb_89443,OC1CC2(O)CC3C1C23,2.80164,1.6475,1.40698,1.6494,73.73,-0.2434,0.069,0.3125,984.2721,0.160239,-422.999777,-422.992093,-422.991149,-423.031341,31.612,-1845.1808018651,-1857.2459174081,-1867.914825426,-1715.4765740921 -gdb_89444,OC1CC2(O)CN3C1C23,2.85281,1.67617,1.41282,3.4747,70.1,-0.221,0.0577,0.2787,961.5959,0.148462,-439.034431,-439.026825,-439.025881,-439.065968,30.812,-1718.3223274071,-1729.547208399,-1739.623120412,-1594.978530858 -gdb_89445,CC12CC(O)C1C=CC2,2.32844,1.70183,1.23468,1.7027,82.54,-0.2367,0.0141,0.2508,1095.6849,0.183293,-387.096649,-387.08832,-387.087376,-387.129156,33.552,-2042.3020865621,-2055.7401917971,-2067.595091825,-1900.0746616761 -gdb_89446,CC12CC(O)C1N=CO2,2.57561,1.74872,1.30198,2.2825,70.76,-0.2494,0.0043,0.2536,1007.6337,0.148235,-439.093877,-439.086008,-439.085064,-439.126054,30.832,-1755.6252274211,-1766.685073546,-1776.760985559,-1632.683036632 -gdb_89447,CC1CC2(C)CC=CC12,2.30324,1.67239,1.21799,0.1275,90.25,-0.2327,0.0267,0.2594,1152.0197,0.206615,-351.170263,-351.161589,-351.160645,-351.203001,34.927,-2224.828766937,-2239.8281145641,-2252.869006602,-2069.63135853 -gdb_89448,CC1CC2(C)OC=NC12,2.51784,1.71093,1.28061,1.7214,78.16,-0.2406,0.0211,0.2617,1066.5988,0.171555,-403.167491,-403.159198,-403.158254,-403.200094,32.317,-1938.1519077961,-1950.7234231021,-1961.985327125,-1802.362097741 -gdb_89449,CC1CC2(O)CC=CC12,2.34532,1.68962,1.23206,1.2628,83.06,-0.2355,0.0234,0.2589,1104.0088,0.182845,-387.095683,-387.0872,-387.086256,-387.128342,33.904,-2041.6959128681,-2055.0373817171,-2066.892281745,-1899.56386935 -gdb_89450,CC1OC2(C)CC=CC12,2.28596,1.81166,1.29717,1.4087,83.14,-0.2383,0.0199,0.2582,1081.3489,0.182562,-387.102121,-387.093677,-387.092733,-387.134684,33.472,-2045.7358158101,-2059.10175751,-2070.956657538,-1903.543531428 -gdb_89451,CN1CC2(O)CC=CC12,2.49744,1.61865,1.22969,1.1401,80.71,-0.2067,0.0198,0.2265,1096.2884,0.170814,-403.12809,-403.11961,-403.118665,-403.160976,33.053,-1913.427425687,-1925.8815968101,-1937.142873324,-1777.815200679 -gdb_89452,OC1CC2(O)CC=CC12,2.3699,1.72018,1.24866,2.3557,75.46,-0.2401,0.0105,0.2506,1047.9256,0.159471,-423.021724,-423.01357,-423.012626,-423.054185,32.562,-1858.9527418881,-1870.7229282011,-1881.391836219,-1729.811389688 -gdb_89453,CC12CC(O)C1(C)CO2,2.25141,1.50149,1.3701,1.7,77.77,-0.2413,0.0582,0.2995,1100.2319,0.180315,-424.201675,-424.192174,-424.19123,-424.235619,36.129,-1971.5309940331,-1984.2330312111,-1996.0879312391,-1829.949275908 -gdb_89454,CC12CC(O)C1(O)CO2,2.32352,1.55764,1.39803,2.2583,70.9,-0.2396,0.055,0.2946,1044.2561,0.157178,-460.131865,-460.122789,-460.121845,-460.165558,34.312,-1791.3913578941,-1802.5823534,-1813.2512614181,-1662.76707311 -gdb_89455,CC12CCC1(C)C(O)C2,2.10264,1.5692,1.41226,1.1948,85.23,-0.242,0.0774,0.3194,1121.5601,0.204393,-388.275544,-388.265945,-388.265,-388.309403,37.542,-2154.2176892031,-2168.6359634961,-2181.676228025,-1999.467694713 -gdb_89456,CC12CCC1(O)C(O)C2,2.17326,1.60824,1.42676,2.4427,78.04,-0.2264,0.0657,0.2922,1072.1485,0.181081,-424.207542,-424.19824,-424.197296,-424.241289,36.051,-1975.2125893361,-1988.0395008051,-1999.894400833,-1833.5072519381 -gdb_89457,CC12CCC1(O)CC2O,2.15044,1.57991,1.42507,2.0931,77.8,-0.2472,0.0684,0.3156,1075.8778,0.180801,-424.202474,-424.193064,-424.19212,-424.236225,36.446,-1972.0323737241,-1984.7915142211,-1996.646414249,-1830.329546362 -gdb_89458,CC12COC1(C)C(O)C2,2.16645,1.57563,1.40502,2.1434,78.14,-0.2392,0.0666,0.3058,1088.2859,0.180262,-424.202278,-424.192752,-424.191807,-424.236202,36.137,-1971.90938196,-1984.595731413,-1996.450003932,-1830.315113655 -gdb_89459,CC12OCC1(O)CC2O,2.21004,1.57186,1.40478,2.9035,70.8,-0.2355,0.0528,0.2883,1048.0466,0.156588,-460.126325,-460.116971,-460.116027,-460.160277,35.065,-1787.9149580341,-1798.9315060381,-1809.600414056,-1659.453198081 -gdb_89460,CC1CC2(C)CCC12C,2.10854,1.46618,1.36531,0.16,92.28,-0.2487,0.0794,0.3281,1196.2458,0.227972,-352.350525,-352.340647,-352.339703,-352.384473,38.802,-2337.602174381,-2353.6231066601,-2367.849990708,-2169.7930900921 -gdb_89461,CC1CC2(C)CCC12O,2.1645,1.47839,1.38605,1.1793,85.18,-0.2399,0.0769,0.3168,1149.8918,0.204042,-388.278023,-388.268176,-388.267232,-388.312227,37.893,-2155.7732840141,-2170.0359360751,-2183.076828113,-2001.2397801291 -gdb_89462,CC1CC2(C)COC12C,2.19032,1.53717,1.39043,1.6667,85.16,-0.2359,0.0778,0.3137,1140.0931,0.20411,-388.279096,-388.269407,-388.268462,-388.312983,37.176,-2156.446601171,-2170.8083996541,-2183.848664183,-2001.714176933 -gdb_89463,CC1CC2(C)OCC12C,2.18339,1.50988,1.37812,1.7705,85.06,-0.2343,0.0787,0.3131,1147.8607,0.204026,-388.277188,-388.267493,-388.266549,-388.311284,37.221,-2155.2493139991,-2169.6073474281,-2182.648239466,-2000.6480391421 -gdb_89464,CC1CC2(C)OCC12O,2.24656,1.51442,1.39977,2.3538,78.03,-0.2364,0.0641,0.3005,1102.2089,0.180021,-424.202688,-424.192971,-424.192027,-424.23716,36.324,-1972.1666606501,-1984.7331558841,-1996.588055912,-1830.9162672771 -gdb_89465,CC1CC2(O)CCC12C,2.14326,1.48781,1.3877,1.1239,85.17,-0.241,0.081,0.322,1145.0744,0.204128,-388.277362,-388.267582,-388.266638,-388.311372,37.845,-2155.358500565,-2169.6631957291,-2182.704087767,-2000.703259934 -gdb_89466,CC1CC2(O)CCC12O,2.19607,1.50063,1.39335,2.0996,78.15,-0.2337,0.076,0.3097,1103.6568,0.180178,-424.200848,-424.191144,-424.190199,-424.234921,36.901,-1971.0120440901,-1983.586696941,-1995.44096946,-1829.511274626 -gdb_89467,CC1CC2(O)COC12C,2.21069,1.56125,1.40206,2.276,77.96,-0.2372,0.0641,0.3013,1091.8833,0.180432,-424.204892,-424.195432,-424.194488,-424.23867,36.052,-1973.549690486,-1986.277455533,-1998.132355561,-1831.863805867 -gdb_89468,CC1OC2(C)CCC12C,2.07014,1.56778,1.43831,1.5724,85.22,-0.2325,0.0809,0.3134,1135.2528,0.20395,-388.282232,-388.272579,-388.271635,-388.316059,37.342,-2158.4144693951,-2172.798858202,-2185.83975024,-2003.644394617 -gdb_89469,CC1OC2(C)CCC12O,2.11204,1.58418,1.45709,2.1655,78.22,-0.2339,0.0658,0.2997,1089.4562,0.18042,-424.209052,-424.199691,-424.198747,-424.242586,36.127,-1976.1601279261,-1988.9500163641,-2000.804916392,-1834.321131111 -gdb_89470,CC1OC2(C)COC12C,2.15162,1.63583,1.44897,1.5116,78.28,-0.2377,0.0695,0.3071,1084.9539,0.180006,-424.208516,-424.199077,-424.198133,-424.242074,35.755,-1975.823783102,-1988.564725838,-2000.419625866,-1833.9998465031 -gdb_89471,CN1CC2(C)OCC12C,2.31327,1.51601,1.3935,2.2306,82.4,-0.2036,0.0737,0.2773,1115.8344,0.19208,-404.310049,-404.30047,-404.299525,-404.343744,36.455,-2027.265715904,-2040.8073601241,-2053.254628648,-1878.790183905 -gdb_89472,OC1CC2(O)CCC12O,2.21668,1.51692,1.41274,2.4026,70.66,-0.2373,0.0618,0.2991,1050.6543,0.156764,-460.126389,-460.117015,-460.116071,-460.16005,35.623,-1787.9551186101,-1798.959116434,-1809.628024452,-1659.310753538 -gdb_89473,CC12CC(O)C(CO1)C2,2.7954,1.51055,1.34938,1.1605,76.89,-0.2414,0.0695,0.311,1059.8022,0.184037,-424.244174,-424.236053,-424.235109,-424.276293,33.047,-1998.1994990241,-2011.7674986221,-2023.6223986501,-1855.472576974 -gdb_89474,CC12CC(O)C(CO1)O2,2.97173,1.5579,1.38542,2.1567,69.77,-0.2471,0.0671,0.3142,1008.3012,0.160061,-460.176088,-460.168144,-460.167199,-460.208111,31.577,-1819.1416884011,-1831.043024095,-1841.711304604,-1689.469463587 -gdb_89475,CC12CCC(C1)C(O)C2,2.46042,1.59138,1.26026,1.2917,84.08,-0.2565,0.0771,0.3337,1119.5162,0.208147,-388.321525,-388.313175,-388.312231,-388.35375,34.448,-2183.0711805321,-2198.2732135661,-2211.314105604,-2027.2958363361 -gdb_89476,CC12CCC(O1)C(O)C2,2.49729,1.68443,1.31691,1.9067,76.57,-0.2461,0.0714,0.3175,1059.321,0.184543,-424.252482,-424.244503,-424.243559,-424.284495,32.703,-2003.4128437961,-2017.0699496721,-2028.9248497001,-1860.6194057921 -gdb_89477,CC12COC(C1)C(O)C2,2.57097,1.60768,1.28632,2.1929,77.04,-0.2401,0.0735,0.3136,1071.6353,0.184035,-424.241756,-424.233593,-424.232649,-424.273865,33.034,-1996.6821822621,-2010.223826482,-2022.07872651,-1853.948985122 -gdb_89478,CC12COC(O1)C(O)C2,2.64097,1.67162,1.32308,1.1598,69.76,-0.2451,0.0723,0.3174,1022.9823,0.160089,-460.174312,-460.166383,-460.165439,-460.206348,31.465,-1818.0272324171,-1829.9379807461,-1840.6068887641,-1688.36316522 -gdb_89479,CC1CC2(C)CC1CO2,2.75523,1.49019,1.32446,1.5307,84.46,-0.233,0.0796,0.3126,1116.6819,0.207543,-388.318729,-388.310354,-388.30941,-388.350999,34.26,-2181.3166653681,-2196.5030106771,-2209.543902715,-2025.5695590771 -gdb_89480,CC1CC2(C)CCC1C2,2.6105,1.46462,1.28321,0.1056,91.16,-0.2776,0.076,0.3536,1169.8443,0.231793,-352.394415,-352.385808,-352.384863,-352.426892,35.631,-2365.143544391,-2381.9620406091,-2396.188297148,-2196.4113943631 -gdb_89481,CC1CC2(C)CCC1O2,2.72271,1.50725,1.31029,1.3215,83.79,-0.2467,0.0777,0.3244,1120.6384,0.207783,-388.324007,-388.315578,-388.314634,-388.356489,34.26,-2184.6286578701,-2199.7811176931,-2212.822009731,-2029.0145834871 -gdb_89482,CC1CC2(C)COC1C2,2.74416,1.50067,1.33047,1.6026,84.19,-0.2359,0.0785,0.3144,1111.8929,0.207651,-388.317457,-388.309085,-388.30814,-388.349691,34.158,-2180.5184739201,-2195.7067017561,-2208.746966285,-2024.7487773051 -gdb_89483,CC1CC2(C)COC1O2,2.87601,1.54521,1.35756,1.7608,76.69,-0.249,0.0813,0.3303,1063.4133,0.183894,-424.251051,-424.242908,-424.241964,-424.283207,32.59,-2002.5148784171,-2016.0690728171,-2027.923972845,-1859.8111742001 -gdb_89484,CC1CC2(C)OCC1O2,2.89548,1.53097,1.35483,1.5654,76.88,-0.2462,0.0841,0.3303,1067.1751,0.183632,-424.251571,-424.243381,-424.242436,-424.283859,32.755,-2002.8411830971,-2016.3658845741,-2028.220157093,-1860.2203100681 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-gdb_89497,CC1CC2(C)OCC2=C1,3.01319,1.33442,1.13394,1.459,85.01,-0.2336,0.0066,0.2402,1183.643,0.182251,-387.068686,-387.060092,-387.059148,-387.101391,33.92,-2024.7550523951,-2038.0268677451,-2049.881767773,-1882.651874291 -gdb_89498,CC1CC2(O)CCC2=C1,2.95323,1.33215,1.12852,1.3945,85.65,-0.2307,0.0081,0.2388,1186.4029,0.18231,-387.076027,-387.067295,-387.066351,-387.108952,34.491,-2029.3615959641,-2042.5468150721,-2054.4017151,-1887.39646984 -gdb_89499,CC1CC2(O)CNC2=N1,3.03401,1.40773,1.16937,2.2138,77.32,-0.2273,0.0123,0.2396,1115.5359,0.160175,-419.184769,-419.176528,-419.175584,-419.217146,32.52,-1800.3898369541,-1812.104802475,-1822.7737104931,-1670.835583832 -gdb_89500,CC1CC2(O)COC2=N1,3.0427,1.42491,1.17533,2.4439,72.9,-0.2465,-0.0003,0.2461,1094.4477,0.147544,-439.057697,-439.049578,-439.048634,-439.090017,31.62,-1732.9219518011,-1743.824920676,-1753.900832689,-1610.069494799 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-gdb_89585,CN1CC2(C1)CCCO2,4.31104,1.01884,0.97142,2.13,83.53,-0.2061,0.0783,0.2844,1335.2705,0.194741,-404.330822,-404.322021,-404.321076,-404.365155,33.414,-2040.3009603611,-2054.3308065831,-2066.778075107,-1892.2257791041 -gdb_89586,CN1CC2(C1)COCO2,4.5656,1.01865,0.976,1.5974,76.07,-0.215,0.0741,0.2892,1286.372,0.170962,-440.252792,-440.244239,-440.243295,-440.28691,31.656,-1855.003200242,-1867.410935699,-1878.672839722,-1719.90804265 -gdb_89587,C1CCC2(C1)CC(C2)O,3.82425,0.98466,0.94701,1.5854,84.64,-0.2536,0.0729,0.3266,1359.3518,0.207243,-388.297156,-388.288233,-388.287289,-388.331875,34.718,-2167.779413711,-2182.621884088,-2195.662776126,-2013.569076961 -gdb_89588,OC1CC2(C1)CCCO2,4.17388,1.00049,0.9551,1.8307,78.33,-0.2351,0.0764,0.3115,1310.9746,0.183276,-424.224515,-424.215994,-424.21505,-424.257953,33.202,-1985.8632995931,-1999.1802955911,-2011.035195619,-1843.964061914 -gdb_89589,OC1CC2(C1)CCOC2,4.09545,0.98469,0.94907,2.1831,78.13,-0.2389,0.072,0.3109,1310.5236,0.183201,-424.215775,-424.207068,-424.206124,-424.249756,33.101,-1980.3788709331,-1993.5791502571,-2005.434050285,-1838.820370641 -gdb_89590,OC1CC2(C1)COCO2,4.44222,0.99871,0.95824,0.7562,71.08,-0.2476,0.0731,0.3206,1265.0081,0.159415,-460.146112,-460.137821,-460.136877,-460.179523,31.476,-1800.3314786171,-1812.0150686881,-1822.683976706,-1671.5302362951 -gdb_89591,CC1CC2(CC#C)CC12,4.10187,0.91556,0.86872,0.7806,88.55,-0.2474,0.0537,0.3012,1428.0493,0.181193,-349.898229,-349.888958,-349.888014,-349.932312,35.665,-2054.4676035451,-2067.3152228111,-2079.170122839,-1913.4851565151 -gdb_89592,CC1CC2(CC#C)NC12,4.22209,0.92442,0.88894,1.7602,85.19,-0.2262,0.0466,0.2728,1394.5867,0.169676,-365.938041,-365.928897,-365.927953,-365.972094,34.922,-1930.8458205091,-1942.8839531651,-1954.145857188,-1796.2219221761 -gdb_89593,CC1CC2(CC#C)OC12,4.18844,0.94973,0.90247,1.9999,81.21,-0.2512,0.0474,0.2986,1362.9066,0.156873,-385.824051,-385.814985,-385.81404,-385.858056,34.234,-1871.5870080941,-1882.7855337081,-1893.453814217,-1743.6705534621 -gdb_89594,CC1CC2(CC#N)CC12,4.17719,0.91119,0.86709,4.1774,83.53,-0.2673,0.0337,0.301,1401.7251,0.171033,-366.007233,-365.998345,-365.997401,-366.041152,33.53,-1974.264423237,-1986.4631981971,-1997.72510222,-1839.5564386981 -gdb_89595,CC1CC2(CC#N)CN12,4.44869,0.9234,0.87931,3.262,79.66,-0.2462,0.0272,0.2735,1366.2398,0.159283,-382.046885,-382.038118,-382.037174,-382.08075,32.765,-1850.542238761,-1861.9277620571,-1872.596670075,-1722.1777427031 -gdb_89596,CC1CC2(CC#N)NC12,4.30088,0.91989,0.88523,4.6377,80.28,-0.2411,0.0258,0.2669,1370.018,0.159425,-382.045829,-382.037063,-382.036118,-382.07965,32.839,-1849.8795892571,-1861.2657400621,-1871.934020571,-1721.4874828031 -gdb_89597,CC1CC2(CC#N)OC12,4.27035,0.94473,0.89977,4.8715,76.31,-0.267,0.026,0.293,1338.2338,0.14655,-401.931599,-401.922887,-401.921943,-401.965491,32.177,-1790.4701746821,-1801.0016582291,-1811.077570242,-1668.8601855001 -gdb_89598,CC1OC2(CC#C)CC12,4.76126,0.96414,0.89145,1.2564,80.93,-0.2334,0.0491,0.2824,1346.2258,0.156949,-385.820684,-385.811687,-385.810742,-385.854435,34.247,-1869.4741852911,-1880.716009026,-1891.384289535,-1741.398343373 -gdb_89599,CC1OC2(CC#N)CC12,4.80838,0.96559,0.89324,3.0101,76.04,-0.2485,0.0286,0.277,1316.529,0.146705,-401.928374,-401.919743,-401.918798,-401.962001,32.144,-1788.4464581571,-1799.028769933,-1809.104054437,-1666.67017909 -gdb_89600,CN1CC2(CC#N)CC12,4.37065,0.9262,0.87879,3.562,80.53,-0.2191,0.0299,0.249,1364.254,0.159066,-382.037272,-382.028482,-382.027538,-382.071154,32.684,-1844.509994744,-1855.8810853331,-1866.549993351,-1716.156166339 -gdb_89601,OC1CC2(CC#C)CC12,4.22617,0.92006,0.87443,1.3579,81.28,-0.2493,0.0516,0.3009,1365.8646,0.157712,-385.823684,-385.814687,-385.813743,-385.857585,34.368,-1871.3567122911,-1882.5985360261,-1893.267444044,-1743.374996723 -gdb_89602,OC1CC2(CC#C)NC12,4.28382,0.93588,0.90454,2.5708,77.35,-0.2389,0.0412,0.2801,1323.7226,0.146703,-401.866174,-401.857537,-401.856593,-401.899788,33.145,-1749.4153983571,-1759.993945079,-1770.069857092,-1627.630961673 -gdb_89603,OC1CC2(CC#C)OC12,4.27883,0.95776,0.91278,1.9801,73.54,-0.2528,0.0414,0.2942,1297.8398,0.133768,-421.749884,-421.741286,-421.740342,-421.783494,32.564,-1688.7133152421,-1698.4277820711,-1707.910698079,-1573.6639326551 -gdb_89604,OC1CC2(CC#N)CC12,4.29454,0.91719,0.87324,3.988,76.3,-0.2651,0.0315,0.2966,1338.7008,0.147497,-401.932433,-401.92381,-401.922865,-401.966193,32.255,-1790.9935171881,-1801.580849036,-1811.65613354,-1669.3006968181 -gdb_89605,OC1CC2(CC#N)NC12,4.37362,0.92987,0.89937,4.0875,72.53,-0.2529,0.0201,0.273,1300.6111,0.136398,-417.973313,-417.965041,-417.964097,-418.006739,31.093,-1668.0419137641,-1677.9603210181,-1687.443237026,-1552.516879355 -gdb_89606,OC1CC2(CC#N)OC12,4.36421,0.95233,0.9102,3.9972,68.72,-0.266,0.0198,0.2858,1273.3405,0.123399,-437.856782,-437.848529,-437.847584,-437.890282,30.538,-1607.1886009801,-1616.230378161,-1625.119670655,-1498.44756637 -gdb_89607,CC(=O)C12CC(O)C1N2,3.83329,1.11605,0.94992,2.1792,73.19,-0.2408,-0.0191,0.2217,1238.0091,0.146179,-439.062697,-439.053684,-439.05274,-439.096842,33.039,-1736.0594968011,-1746.40147263,-1756.477384643,-1614.352243724 -gdb_89608,CC(=O)C12CC(O)C1O2,3.92442,1.11849,0.95391,1.6873,69.57,-0.256,-0.0338,0.2222,1219.8845,0.133374,-458.942383,-458.933583,-458.932639,-458.97629,32.274,-1672.8323174701,-1682.419399972,-1691.90231598,-1557.713281384 -gdb_89609,CC(=O)C12CC1C(O)C2,3.66305,1.10576,0.94159,3.6774,77.06,-0.2381,-0.0136,0.2245,1263.6448,0.157584,-423.019106,-423.010006,-423.009062,-423.053243,33.926,-1857.3099233261,-1868.486486125,-1879.155394143,-1729.22027621 -gdb_89610,CC1CC2(CC12)C(C)=O,3.582,1.09697,0.93436,2.8844,84.47,-0.2356,-0.01,0.2255,1326.0526,0.181178,-387.094266,-387.084928,-387.083984,-387.128477,35.176,-2040.8067326151,-2053.6116812691,-2065.466581297,-1899.648583065 -gdb_89611,CC1CC2(CC12)C(N)=O,3.73722,1.09753,0.94362,3.3757,80.43,-0.2393,0.0267,0.266,1291.1735,0.171082,-403.164945,-403.155865,-403.154921,-403.198647,34.715,-1936.5542698821,-1948.6319356051,-1959.893839628,-1801.4540922181 -gdb_89612,CC1CC2(CN12)C(C)=O,3.66353,1.13407,0.97164,2.5532,80.54,-0.236,-0.0204,0.2156,1275.9627,0.169445,-403.131803,-403.122604,-403.121659,-403.165737,34.441,-1915.757366604,-1927.7603587561,-1939.02163527,-1780.802771028 -gdb_89613,CC1CC2(CN12)C(N)=O,3.79696,1.12425,1.00129,2.705,76.11,-0.2377,0.0188,0.2565,1235.1936,0.159639,-419.20376,-419.194967,-419.194022,-419.237176,33.589,-1812.306860373,-1823.6754409261,-1834.3437214351,-1683.404589102 -gdb_89614,CC1CC2(NC12)C(C)=O,3.72836,1.11085,0.94437,2.7532,81.68,-0.2323,-0.0217,0.2106,1297.4091,0.169827,-403.136037,-403.126838,-403.125893,-403.170017,34.331,-1918.41423971,-1930.4172318621,-1941.678508376,-1783.488509548 -gdb_89615,CC1CC2(NC12)C(N)=O,3.89938,1.11202,0.95096,3.3265,77.43,-0.2296,0.0149,0.2445,1263.5789,0.159688,-419.206662,-419.197688,-419.196744,-419.240216,33.947,-1814.127891491,-1825.3828929151,-1836.0518009331,-1685.312216462 -gdb_89616,CC1CC2(OC12)C(C)=O,3.85436,1.11045,0.94695,2.2593,77.33,-0.2489,-0.0265,0.2224,1282.025,0.156577,-423.017613,-423.008387,-423.007443,-423.051835,33.856,-1856.3730523891,-1867.4705490541,-1878.1394570721,-1728.336743538 -gdb_89617,CC1CC2(OC12)C(N)=O,3.99107,1.11805,0.95688,2.3883,73.03,-0.2497,0.0092,0.2589,1244.8379,0.146668,-439.090313,-439.081461,-439.080517,-439.123842,33.265,-1753.3887853451,-1763.831790123,-1773.907702136,-1631.2949867241 -gdb_89618,CC1[NH2+]C2(CC12)C([O-])=O,3.71914,1.1682,0.98328,5.2436,72.8,-0.2516,0.0061,0.2577,1210.8724,0.148233,-439.088509,-439.080248,-439.079304,-439.121403,31.54,-1752.2567591091,-1763.0706217061,-1773.146533719,-1629.7644922731 -gdb_89619,CC1OC2(CC12)C(C)=O,3.54779,1.18284,0.98562,2.5294,77.53,-0.2376,-0.0197,0.2179,1242.4906,0.156639,-423.014895,-423.005729,-423.004785,-423.048997,33.883,-1854.6674829271,-1865.802630132,-1876.47153815,-1726.5558729961 -gdb_89620,CC1OC2(CC12)C(N)=O,3.70133,1.19072,0.99687,2.9274,73.34,-0.2392,0.0192,0.2583,1205.5963,0.146674,-439.088119,-439.079234,-439.078289,-439.121617,33.38,-1752.0120305991,-1762.4343275801,-1772.509612084,-1629.8987791991 -gdb_89621,CN1CC2(CC12)C(C)=O,3.65642,1.13027,0.95533,2.6527,81.53,-0.2189,-0.0142,0.2047,1283.3461,0.169244,-403.124218,-403.115002,-403.114058,-403.1583,34.293,-1910.997710839,-1922.9900353381,-1934.251939361,-1776.135986595 -gdb_89622,C[NH+]1CC2(CC12)C([O-])=O,3.77584,1.1454,0.97852,13.7179,73.41,-0.1761,-0.0066,0.1695,1215.4331,0.147979,-439.018043,-439.009526,-439.008582,-439.051568,31.576,-1708.038709915,-1718.6919302081,-1728.767842221,-1585.942401258 -gdb_89623,NC(=O)C12CC(O)C1N2,3.96883,1.12582,0.96012,1.9908,69.16,-0.2413,0.0164,0.2577,1199.7006,0.136409,-455.136213,-455.127619,-455.126675,-455.169561,32.343,-1633.587277101,-1643.302998948,-1652.785914956,-1517.757273318 -gdb_89624,NC(=O)C12CC(O)C1O2,4.06713,1.12638,0.96448,2.5488,65.39,-0.2567,0.002,0.2587,1182.607,0.123489,-475.015155,-475.006737,-475.005793,-475.048354,31.678,-1569.893231074,-1578.830841761,-1587.720761764,-1460.707292583 -gdb_89625,NC(=O)C12CC1C(O)C2,3.82133,1.10672,0.95157,4.3195,73.17,-0.2409,0.0225,0.2634,1228.4099,0.147563,-439.089906,-439.08111,-439.080165,-439.123424,33.413,-1753.133389182,-1763.611534464,-1773.686818968,-1631.032687962 -gdb_89626,[NH3+]C1CC2(CC12)C([O-])=O,3.73488,1.11521,0.96083,17.9747,77.72,-0.1564,-0.0403,0.1161,1224.7469,0.147616,-439.005515,-438.996701,-438.995757,-439.039483,32.611,-1700.1772771631,-1710.6441272831,-1720.7200392961,-1578.3589549931 -gdb_89627,[NH3+]C1CC2(NC12)C([O-])=O,3.98181,1.13505,0.96931,5.576,68.86,-0.256,0.0029,0.2588,1195.0274,0.137666,-455.135744,-455.127658,-455.126714,-455.168558,30.708,-1633.29297538,-1643.3274717991,-1652.8103878071,-1517.1278817911 -gdb_89628,[NH3+]C1CC2(OC12)C([O-])=O,3.96956,1.16503,0.9989,16.9659,68.21,-0.1689,-0.0297,0.1391,1156.3311,0.123727,-474.932115,-474.924014,-474.923069,-474.965468,30.069,-1517.7848837141,-1526.9214147541,-1535.8107072481,-1408.695581609 -gdb_89629,CC1CC2(CC12)C1CC1,3.83047,1.02489,0.94597,0.2481,90.37,-0.2281,0.0892,0.3172,1374.1406,0.206127,-351.117987,-351.109069,-351.108125,-351.151645,35.141,-2192.0251064531,-2206.8713418841,-2219.912233922,-2037.405006326 -gdb_89630,CC1CC2(CC12)C1CO1,4.65609,0.98029,0.9258,1.5997,83.3,-0.2437,0.0826,0.3263,1346.8283,0.182394,-387.042175,-387.033555,-387.032611,-387.075493,33.267,-2008.1191612961,-2021.3746614121,-2033.22956144,-1866.4006462091 -gdb_89631,CC1CC2(CC12)N1CC1,4.02582,1.09295,1.01008,1.2305,86.67,-0.2099,0.0856,0.2955,1287.6862,0.194253,-367.152581,-367.143892,-367.142948,-367.185725,34.193,-2065.1289814551,-2079.2297361941,-2091.677632227,-1916.5637156691 -gdb_89632,CC1CC2(CN12)C1CN1,4.09052,1.05259,0.97108,2.238,83.01,-0.2277,0.0678,0.2955,1302.8949,0.18345,-383.197622,-383.189003,-383.188059,-383.231192,33.284,-1944.7884429801,-1958.0439430961,-1969.898843124,-1802.8678699951 -gdb_89633,CC1CC2(CN12)C1CO1,3.92765,1.11935,1.04594,2.0245,78.76,-0.2333,0.0811,0.3144,1230.8807,0.170778,-403.081325,-403.072853,-403.071909,-403.114537,32.412,-1884.081967302,-1896.5411584971,-1907.80306252,-1748.6743102281 -gdb_89634,CC1CC2(NC12)C1CN1,4.19054,1.02163,0.94606,1.975,83.67,-0.2193,0.0744,0.2938,1327.7063,0.183763,-383.199473,-383.190867,-383.189923,-383.232928,33.304,-1945.949962139,-1959.2136198721,-1971.0685199,-1803.9572256191 -gdb_89635,CC1CC2(NC12)C1CO1,4.75607,1.00648,0.95041,1.613,79.8,-0.223,0.077,0.3001,1305.7315,0.171058,-403.083546,-403.075064,-403.074119,-403.116712,32.475,-1885.4756647911,-1897.9285808961,-1909.18985741,-1750.039142303 -gdb_89636,CC1CC2(OC12)C1CC1,4.19632,1.02399,0.95801,1.8137,83.18,-0.236,0.0862,0.3222,1332.6077,0.181938,-387.045974,-387.037281,-387.036337,-387.079481,33.681,-2010.5030679871,-2023.7127599461,-2035.567659974,-1868.903152101 -gdb_89637,CC1CC2(OC12)C1CN1,4.70683,1.02501,0.96903,2.0202,79.5,-0.2394,0.0757,0.315,1294.2651,0.171041,-403.088065,-403.079582,-403.078638,-403.121233,32.519,-1888.311377962,-1900.7636665581,-1912.025570581,-1752.876110492 -gdb_89638,CC1CC2(OC12)C1CO1,4.82436,1.01704,0.97089,2.1032,76.06,-0.2486,0.0619,0.3105,1279.7546,0.157981,-422.966245,-422.957805,-422.956861,-422.999554,31.842,-1824.1391700771,-1835.729888816,-1846.398796834,-1695.529945509 -gdb_89639,CC1OC2(CC12)C1CC1,3.63194,1.14569,1.029,1.4216,83.5,-0.2222,0.083,0.3052,1264.5948,0.182002,-387.042294,-387.033662,-387.032718,-387.075573,33.697,-2008.1938348671,-2021.441804875,-2033.296704903,-1866.450846929 -gdb_89640,CC1OC2(CC12)C1CN1,3.6766,1.15861,1.0352,2.6576,79.77,-0.2269,0.0715,0.2984,1232.417,0.170994,-403.082639,-403.074166,-403.073222,-403.115869,32.622,-1884.906514128,-1897.365077814,-1908.626981837,-1749.510152216 -gdb_89641,CC1OC2(CC12)C1CO1,4.73157,1.02987,0.96865,0.7097,76.22,-0.234,0.0643,0.2983,1272.7562,0.158064,-422.962396,-422.953992,-422.953048,-422.995663,31.913,-1821.7238879361,-1833.3371969991,-1844.006105017,-1693.08830799 -gdb_89642,OC1CC2(CC12)C1CC1,3.95465,1.02888,0.95192,1.3762,83.15,-0.2329,0.0757,0.3085,1312.4399,0.182733,-387.043597,-387.034977,-387.034033,-387.07701,33.824,-2009.011479094,-2022.2669792101,-2034.121879238,-1867.352577362 -gdb_89643,OC1CC2(CC12)C1CO1,4.75532,0.99026,0.93413,2.6434,76.12,-0.2483,0.0696,0.3179,1281.6158,0.158875,-422.967623,-422.959268,-422.958324,-423.000783,31.99,-1825.0038774791,-1836.6479344831,-1847.316842501,-1696.30115407 -gdb_89644,OC1CC2(CC12)N1CC1,4.12433,1.1048,1.02058,1.6248,79.47,-0.2147,0.0742,0.2889,1223.4451,0.17082,-403.078061,-403.069669,-403.068725,-403.110989,32.869,-1882.0337779261,-1894.543169841,-1905.805073864,-1746.4479082961 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-gdb_89649,OC1CC2(OC12)C1CN1,4.78247,1.03595,0.97979,1.0612,71.86,-0.2451,0.0638,0.3089,1228.8532,0.14786,-439.013576,-439.005536,-439.004591,-439.046416,30.911,-1705.2356272121,-1716.188169298,-1726.263453802,-1582.7094748901 -gdb_89650,OC1CC2(OC12)C1CO1,4.90279,1.0291,0.98208,2.0523,68.41,-0.2528,0.0537,0.3065,1213.2699,0.13486,-458.891968,-458.883989,-458.883045,-458.924909,30.196,-1641.1964512351,-1651.298718626,-1660.781634634,-1525.471241455 -gdb_89651,CC12CC1(CC2O)C#C,2.92605,1.26838,1.0651,1.3,84.07,-0.2283,0.0383,0.2666,1186.9137,0.156923,-385.835229,-385.825901,-385.824957,-385.868827,35.676,-1878.6013036961,-1889.6354219521,-1900.30432997,-1750.4294529011 -gdb_89652,CC12CC1(CC2O)C#N,2.92647,1.27738,1.07155,4.3077,78.15,-0.264,0.0185,0.2824,1157.8787,0.146869,-401.943159,-401.934234,-401.93329,-401.976553,33.416,-1797.724178722,-1808.1220028521,-1818.197914865,-1675.8016900581 -gdb_89653,CC12NC1(CC2O)C#C,3.00122,1.29116,1.07137,2.2262,80.44,-0.2284,0.0257,0.2541,1159.8382,0.146034,-401.879026,-401.870099,-401.869155,-401.912237,34.385,-1757.480144025,-1767.876713137,-1777.95262515,-1635.442821214 -gdb_89654,CC12NC1(CC2O)C#N,2.99901,1.29906,1.07668,2.3435,74.69,-0.2564,0.0046,0.261,1132.193,0.135798,-417.984132,-417.975574,-417.97463,-418.017172,32.244,-1674.830933635,-1684.5698733151,-1694.052789323,-1559.0636807521 -gdb_89655,CC12OC1(CC2O)C#C,3.04869,1.30223,1.06999,1.7789,76.41,-0.2443,0.0142,0.2585,1145.4835,0.132936,-421.761023,-421.752135,-421.751191,-421.794261,33.827,-1695.7031379931,-1705.2356272121,-1714.71854322,-1580.4203220581 -gdb_89656,CC12OC1(CC2O)C#N,3.04694,1.30935,1.07445,2.7961,70.78,-0.2715,-0.0081,0.2634,1118.5535,0.122591,-437.864524,-437.855977,-437.855033,-437.897614,31.78,-1612.0467756581,-1620.9040651931,-1629.793985196,-1503.0484623581 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-gdb_89689,CC1CC2(CC1C2)C#C,3.58085,1.17902,1.07577,0.8175,89.45,-0.2517,0.0492,0.3009,1216.114,0.183372,-349.922034,-349.913722,-349.912778,-349.95438,33.866,-2069.40545529,-2082.8548556871,-2094.709755715,-1927.3330251271 -gdb_89690,CC1CC2(CC1C2)C#N,3.58228,1.18426,1.08072,4.4253,83.62,-0.3005,0.0293,0.3299,1187.4599,0.173288,-366.030348,-366.02241,-366.021466,-366.062513,31.697,-1988.7692937721,-2001.5642022821,-2012.826106305,-1852.9606584471 -gdb_89691,CC1CC2(CC1N2)C#N,3.64154,1.21019,1.10894,4.2256,80.3,-0.2527,0.0124,0.2651,1153.8093,0.161649,-382.064767,-382.056923,-382.055979,-382.096879,31.063,-1861.7633546991,-1873.7280688021,-1884.39697682,-1732.2988353641 -gdb_89692,CC1CC2(CC1O2)C#C,3.65366,1.22847,1.12374,1.7573,82.03,-0.248,0.0215,0.2694,1155.4324,0.158976,-385.841629,-385.833495,-385.832551,-385.873896,32.54,-1882.6173612961,-1894.4007252981,-1905.069633316,-1753.6102960221 -gdb_89693,CC1CC2(CC1O2)C#N,3.65952,1.23337,1.12837,4.6932,76.31,-0.2715,-0.0004,0.2711,1128.3039,0.148663,-401.946282,-401.938493,-401.937549,-401.978383,30.509,-1799.6838893291,-1810.7945636831,-1820.870475696,-1676.9500315281 -gdb_89694,CC1CC2(CN1C2)C#N,3.77102,1.19279,1.09321,3.3416,80.16,-0.2495,0.0196,0.2691,1158.3959,0.161686,-382.057713,-382.049926,-382.048981,-382.08976,30.854,-1857.336906213,-1869.3373883291,-1880.005668838,-1727.8315987931 -gdb_89695,CC1NC2(CC1C2)C#N,3.55953,1.23132,1.10975,4.5812,80.34,-0.2426,0.0239,0.2665,1150.2351,0.161599,-382.065858,-382.058033,-382.057089,-382.097909,31.192,-1862.447967018,-1874.4246037921,-1885.09351181,-1732.9451696341 -gdb_89696,CC1OC2(CC1C2)C#C,3.48583,1.27698,1.13568,1.7846,82.51,-0.2377,0.0361,0.2738,1143.0744,0.158756,-385.83988,-385.831776,-385.830832,-385.872085,32.595,-1881.519848055,-1893.322037327,-1903.990945345,-1752.473877223 -gdb_89697,CC1OC2(CC1C2)C#N,3.48777,1.2832,1.14124,5.0614,76.82,-0.262,0.0156,0.2776,1115.558,0.148492,-401.945393,-401.937639,-401.936695,-401.977424,30.546,-1799.1260338281,-1810.258670997,-1820.33458301,-1676.348250397 -gdb_89698,CN1CC2(CC1C2)C#N,3.72746,1.21473,1.1057,4.019,80.72,-0.2232,0.0251,0.2484,1147.5419,0.161235,-382.058716,-382.050862,-382.049918,-382.09083,30.973,-1857.96629774,-1869.9247367531,-1880.593644771,-1728.503033423 -gdb_89699,OC1CC2(CC1C2)C#C,3.64878,1.19571,1.09601,1.2048,82.13,-0.2504,0.0476,0.2979,1154.4604,0.159751,-385.847341,-385.839274,-385.83833,-385.87951,32.666,-1886.201692704,-1898.0270998091,-1908.696007827,-1757.1331315481 -gdb_89700,OC1CC2(CC1C2)C#N,3.65,1.20173,1.1021,4.1187,76.45,-0.2779,0.0277,0.3056,1125.5337,0.149631,-401.955388,-401.947695,-401.94675,-401.987369,30.507,-1805.3979862831,-1816.5689015011,-1826.644186005,-1682.588827402 -gdb_89701,OC1CC2(CC1N2)C#N,3.6742,1.23367,1.13711,3.2424,72.79,-0.261,0.0043,0.2652,1088.6189,0.138635,-417.991664,-417.984338,-417.983394,-418.023342,29.298,-1679.5573314231,-1690.069362191,-1699.552278199,-1562.935411282 -gdb_89702,OC1CC2(CC1O2)C#C,3.68578,1.25158,1.15049,2.0113,74.52,-0.2495,0.013,0.2624,1091.8665,0.135812,-421.767685,-421.760021,-421.759077,-421.799579,30.895,-1699.883602951,-1710.1841631861,-1719.667079194,-1583.7574149201 -gdb_89703,OC1CC2(CC1O2)C#N,3.697,1.25502,1.15355,3.4339,68.95,-0.2693,-0.0092,0.2601,1066.0287,0.125425,-437.871375,-437.86404,-437.863096,-437.903113,28.911,-1616.3458398171,-1625.9636702601,-1634.853590263,-1506.499134349 -gdb_89704,CC1CC2(CC1C2)C=O,3.14247,1.2406,1.0769,2.8384,82.93,-0.2453,-0.0239,0.2214,1201.9829,0.18345,-387.098286,-387.089984,-387.08904,-387.131143,32.582,-2043.329318795,-2056.7843667731,-2068.639266801,-1901.3215220591 -gdb_89705,CC1CC2(CC1O2)C=O,3.38753,1.24655,1.11717,2.6258,75.46,-0.2555,-0.0382,0.2173,1150.0818,0.158808,-423.018394,-423.010145,-423.009201,-423.051478,31.485,-1856.8631369181,-1868.5737098761,-1879.2426178941,-1728.112722825 -gdb_89706,CC1OC2(CC1C2)C=O,3.05074,1.35993,1.14348,4.134,76.59,-0.2497,-0.0279,0.2219,1126.5017,0.158905,-423.01521,-423.007157,-423.006213,-423.047772,31.328,-1854.8651482621,-1866.698712984,-1877.367621002,-1725.7871744711 -gdb_89707,OC1CC2(CC1C2)C=O,3.2136,1.2565,1.09674,2.0541,75.76,-0.2466,-0.026,0.2206,1140.5289,0.159922,-423.023656,-423.015611,-423.014667,-423.056323,31.345,-1860.1650892761,-1872.0036740701,-1882.672582088,-1731.1530039301 -gdb_89708,OC1CC2(CC1O2)C=O,3.7491,1.20806,1.13137,1.1455,68.23,-0.2526,-0.0398,0.2128,1096.5207,0.13557,-458.944008,-458.936191,-458.935247,-458.976804,29.887,-1673.8520195951,-1684.055943444,-1693.538859452,-1558.0358210101 -gdb_89709,CC1(C)CC11CC(O)C1,3.17825,1.00132,0.93195,1.2854,86.9,-0.2418,0.0758,0.3176,1397.4723,0.20378,-388.272746,-388.262784,-388.26184,-388.307129,38.359,-2152.461919021,-2166.6524075471,-2179.693299585,-1998.040739247 -gdb_89710,CC1(C)NC11CC(O)C1,3.29082,1.00473,0.92759,2.1563,83.35,-0.2298,0.0707,0.3005,1379.5287,0.192149,-404.318934,-404.309036,-404.308092,-404.353491,37.718,-2032.8411333691,-2046.1826022181,-2058.630498251,-1884.9065141281 -gdb_89711,CC1(C)OC11CC(O)C1,2.76243,1.13601,1.1075,1.7532,79.14,-0.2512,0.0668,0.3179,1254.4094,0.179357,-424.206564,-424.196785,-424.19584,-424.241121,36.999,-1974.5988855341,-1987.12647521,-1998.980747729,-1833.4018304261 -gdb_89712,CC1(O)CC11CC(O)C1,3.28009,0.99985,0.93806,2.3069,79.54,-0.2456,0.0716,0.3173,1349.2115,0.180153,-424.198133,-424.188493,-424.187548,-424.23223,37.194,-1969.3083571551,-1981.923170582,-1993.777443101,-1827.822647907 -gdb_89713,CC1CC2(C1)OC2(C)C,2.72828,1.11845,1.09075,1.7388,85.99,-0.2501,0.0757,0.3258,1314.071,0.202972,-388.283185,-388.273127,-388.272182,-388.318023,38.207,-2159.0124854721,-2173.1427331341,-2186.182997663,-2004.876822293 -gdb_89714,CC1CC2(CC2(C)C)C1,3.09102,1.0028,0.93659,0.1306,94.19,-0.2442,0.0858,0.33,1454.2102,0.227264,-352.348565,-352.338326,-352.337382,-352.383279,39.558,-2336.3722567411,-2352.1666582711,-2366.393542319,-2169.0438443461 -gdb_89715,CC1CC2(CC2(C)C)O1,2.84901,1.12165,1.07252,1.4837,86.84,-0.2183,0.0887,0.307,1319.0044,0.203343,-388.275889,-388.265884,-388.26494,-388.310592,38.058,-2154.4341798081,-2168.5976854471,-2181.638577485,-2000.2138029141 -gdb_89716,CC1CC2(CC2(C)O)C1,3.14075,1.01294,0.95575,1.181,87.16,-0.2396,0.0767,0.3164,1397.6991,0.203588,-388.273319,-388.263348,-388.262403,-388.30788,38.425,-2152.8214816781,-2167.0063226231,-2180.046587152,-1998.5119985061 -gdb_89717,CC1CC2(CC2(C)O)O1,2.78829,1.18519,1.15175,2.7982,79.26,-0.2256,0.071,0.2966,1228.2172,0.179929,-424.201085,-424.191533,-424.190589,-424.235184,36.617,-1971.1607637231,-1983.8307979421,-1995.68569797,-1829.6763094931 -gdb_89718,CC1(C2(N1)CN(C2)C)C,3.29449,1.03276,0.95389,1.9799,87.78,-0.2086,0.074,0.2826,1389.739,0.204073,-384.427014,-384.417021,-384.416076,-384.461428,37.775,-2088.391367594,-2102.561775832,-2115.602040361,-1933.629450433 -gdb_89719,CC1(C2(O1)CN(C2)C)C,3.41152,1.03396,0.94665,2.3825,83.94,-0.2122,0.0821,0.2943,1377.5356,0.191136,-404.314116,-404.304127,-404.303183,-404.348645,37.25,-2029.817795007,-2043.102160537,-2055.55005657,-1881.865605514 -gdb_89720,CC1=CC(O)CC11CC1,2.44339,1.43661,1.07399,2.0926,85.47,-0.2276,0.017,0.2446,1204.0896,0.182523,-387.09546,-387.086487,-387.085543,-387.128989,35.001,-2041.5559783611,-2054.5899678,-2066.444867828,-1899.969867673 -gdb_89721,CC1=CC(O)CC11CN1,2.51678,1.42072,1.06149,2.6976,82.08,-0.2274,0.0072,0.2346,1189.5394,0.17122,-403.13709,-403.128207,-403.127263,-403.170853,34.103,-1919.0750066871,-1931.276291683,-1942.538195706,-1784.0131070721 -gdb_89722,CC1=CC(O)CC11CO1,2.57936,1.41554,1.05896,1.8273,78.14,-0.2434,0.0014,0.2448,1172.8427,0.158298,-423.021493,-423.012655,-423.011711,-423.055231,33.452,-1858.8077873091,-1870.148757466,-1880.817665484,-1730.467764102 -gdb_89723,CC1CC2(CC2)C(C)=C1,2.58378,1.33434,0.99094,0.2055,93.45,-0.2125,0.0322,0.2447,1308.5745,0.205709,-351.170137,-351.160845,-351.159901,-351.20384,36.351,-2224.7497008031,-2239.3612478681,-2252.402139906,-2070.1578385811 -gdb_89724,CC1CC2(CN2)C(C)=C1,2.63179,1.34191,0.99589,1.369,89.74,-0.2172,0.0272,0.2444,1282.7749,0.194528,-367.213174,-367.204003,-367.203059,-367.246846,35.424,-2103.151634292,-2116.9499296931,-2129.397825726,-1954.9176932581 -gdb_89725,CC1CC2(CO2)C(C)=C1,2.66327,1.35084,1.00327,1.7603,86.02,-0.2314,0.0171,0.2486,1260.2466,0.18167,-387.097728,-387.08859,-387.087646,-387.131731,34.737,-2042.9791687731,-2055.9096192271,-2067.764519255,-1901.6904973511 -gdb_89726,CC1OC2(CC2)C(C)=C1,2.51645,1.47528,1.06813,1.499,86.92,-0.206,0.0229,0.2289,1216.7907,0.180998,-387.094888,-387.085718,-387.084774,-387.128734,35.21,-2041.1970432131,-2054.107413379,-2065.962313407,-1899.809852878 -gdb_89727,CC1(C)C(O)CC11CC1,2.36034,1.40265,1.20184,1.2787,85.59,-0.2484,0.0748,0.3231,1189.8823,0.203786,-388.271307,-388.261401,-388.260457,-388.305208,38.591,-2151.55893357,-2165.7845626,-2178.825454638,-1996.835294458 -gdb_89728,CC1(C)C(O)CC11CN1,2.39153,1.41543,1.20853,0.6365,81.92,-0.2354,0.069,0.3044,1163.4274,0.192644,-404.313299,-404.303552,-404.302608,-404.347133,37.657,-2029.305120154,-2042.7413428621,-2055.189238895,-1880.916811906 -gdb_89729,CC1(C)C(O)CC11CO1,2.42045,1.42294,1.21135,1.3824,78.31,-0.2542,0.0664,0.3206,1144.5598,0.179629,-424.197117,-424.187359,-424.186415,-424.231157,37.062,-1968.6708080111,-1981.2115753761,-1993.0664754041,-1827.14933075 -gdb_89730,CC1(O)C(O)CC11CC1,2.43657,1.42512,1.21368,1.194,78.86,-0.2488,0.0732,0.322,1143.1707,0.180165,-424.201407,-424.191732,-424.190788,-424.23508,37.466,-1971.3628216211,-1983.955672233,-1995.810572261,-1829.611048557 -gdb_89731,CC1(O)C(O)CC11CN1,2.4797,1.44202,1.222,1.8156,75.24,-0.235,0.0688,0.3038,1115.2902,0.168973,-440.244336,-440.234762,-440.233818,-440.277994,36.562,-1849.696984138,-1861.464032906,-1872.725936929,-1714.313172406 -gdb_89732,CC1(O)C(O)CC11CO1,2.49517,1.44061,1.21695,2.4157,71.67,-0.2516,0.0624,0.3141,1102.705,0.155974,-460.121651,-460.112186,-460.111242,-460.155284,35.896,-1784.9819809681,-1795.9288754731,-1806.5977834911,-1656.320045644 -gdb_89733,CC1CC2(CC2)C1(C)C,2.3093,1.38444,1.18536,0.2002,92.7,-0.2577,0.0799,0.3377,1246.9901,0.227344,-352.345811,-352.335722,-352.334778,-352.379857,39.742,-2334.6440969551,-2350.5326248351,-2364.759508883,-2166.8965085481 -gdb_89734,CC1CC2(CC2)C1(C)O,2.38187,1.40639,1.19647,1.3776,86.05,-0.2446,0.0722,0.3168,1200.6866,0.203754,-388.275681,-388.265807,-388.264863,-388.309494,38.619,-2154.3036579361,-2168.5493672541,-2181.590259292,-1999.524798032 -gdb_89735,CC1CC2(CN2)C1(C)O,2.39961,1.418,1.20404,1.7026,82.47,-0.2351,0.0738,0.3089,1176.1014,0.19246,-404.318291,-404.308458,-404.307513,-404.352225,37.785,-2032.437645082,-2045.819902016,-2058.26717054,-1884.112087734 -gdb_89736,CC1CC2(CO2)C1(C)C,2.35151,1.40541,1.19776,1.7889,85.35,-0.2525,0.0778,0.3303,1200.9761,0.20349,-388.272946,-388.263086,-388.262142,-388.306878,38.075,-2152.587420821,-2166.8419152651,-2179.882807303,-1997.883234488 -gdb_89737,CC1CC2(CO2)C1(C)O,2.423,1.42461,1.20797,2.0369,78.61,-0.2491,0.0686,0.3177,1155.912,0.179754,-424.20184,-424.192138,-424.191194,-424.235647,37.026,-1971.6345330181,-1984.2104408871,-1996.065340915,-1829.96684616 -gdb_89738,CC1OC2(CC2)C1(C)C,2.21781,1.48792,1.24235,1.5954,85.62,-0.2219,0.0799,0.3017,1187.6331,0.203039,-388.273124,-388.263139,-388.262194,-388.307762,38.379,-2152.699117423,-2166.8751732421,-2179.915437771,-1998.437952444 -gdb_89739,CC1OC2(CC2)C1(C)O,2.30389,1.50046,1.24146,2.3929,79.03,-0.2242,0.0679,0.2921,1145.9274,0.179423,-424.200463,-424.19074,-424.189796,-424.234421,37.261,-1970.7704531251,-1983.333183305,-1995.188083333,-1829.1975201261 -gdb_89740,CN1CC2(CO2)C1(C)C,2.43394,1.44048,1.23333,2.2452,82.64,-0.2084,0.0769,0.2853,1161.8291,0.191344,-404.306956,-404.297128,-404.296184,-404.340878,37.332,-2025.324830567,-2038.710225046,-2051.158121079,-1876.991743111 -gdb_89741,CC1CC2(CC2)C11CC1,2.36461,1.52234,1.12615,0.2494,90.06,-0.2427,0.086,0.3286,1208.2579,0.205291,-351.121484,-351.112447,-351.111503,-351.15504,35.928,-2194.2195054261,-2208.9910672861,-2222.031959324,-2039.535399381 -gdb_89742,CC1CC2(CC2)C11CO1,2.41927,1.54475,1.13418,1.6944,82.98,-0.2513,0.0724,0.3237,1167.886,0.181472,-387.049211,-387.040396,-387.039452,-387.082599,34.226,-2012.5343146201,-2025.6674504811,-2037.522350509,-1870.8597251631 -gdb_89743,CC1CC2(CN2)C11CN1,2.42169,1.54773,1.13812,2.673,83.33,-0.2251,0.0733,0.2984,1161.0179,0.18313,-383.207168,-383.198452,-383.197508,-383.240362,33.989,-1950.7786438941,-1963.973275637,-1975.828175665,-1808.6221275251 -gdb_89744,CC1CC2(CN2)C11CO1,2.44247,1.55647,1.13972,2.5473,79.58,-0.2388,0.065,0.3038,1144.1242,0.170342,-403.091159,-403.082507,-403.081563,-403.124359,33.281,-1890.252890808,-1902.5991303831,-1913.861034406,-1754.8377036261 -gdb_89745,CC1CC2(CO2)C11CC1,2.4096,1.55192,1.13991,1.8025,82.86,-0.2534,0.0731,0.3265,1160.8748,0.181498,-387.048971,-387.0402,-387.039256,-387.082288,34.204,-2012.38371246,-2025.5444587171,-2037.399358745,-1870.6645698641 -gdb_89746,CC1CC2(CO2)C11CN1,2.44486,1.55776,1.14254,2.6443,79.5,-0.239,0.0647,0.3038,1140.2833,0.170354,-403.090992,-403.082366,-403.081422,-403.124147,33.265,-1890.1480968051,-1902.510651614,-1913.772555637,-1754.7046717181 -gdb_89747,CC1CC2(CO2)C11CO1,2.46655,1.56452,1.14324,1.7268,75.76,-0.2515,0.0537,0.3053,1124.0161,0.157587,-422.974261,-422.965713,-422.964768,-423.007384,32.541,-1829.1692822211,-1840.6922299881,-1851.360510497,-1700.4433409791 -gdb_89748,CC1OC2(CC2)C11CC1,2.2443,1.65163,1.18112,1.5548,82.92,-0.2199,0.0822,0.3022,1147.7877,0.180961,-387.04682,-387.037969,-387.037025,-387.080198,34.6,-2011.0339406011,-2024.144486138,-2035.999386166,-1869.353076054 -gdb_89749,CC1OC2(CC2)C11CN1,2.29046,1.65294,1.17854,1.9128,79.66,-0.2247,0.0684,0.2931,1128.7338,0.169894,-403.088592,-403.079919,-403.078975,-403.121806,33.594,-1888.6420752051,-1900.9751370911,-1912.237041114,-1753.235673149 -gdb_89750,CC1OC2(CC2)C11CO1,2.30437,1.66331,1.17809,1.6009,75.97,-0.2319,0.0771,0.309,1112.7856,0.157144,-422.971526,-422.962936,-422.961992,-423.004714,32.87,-1827.4530451061,-1838.949637495,-1849.618545513,-1698.767891949 -gdb_89751,CN1CC2(CN2)C11CC1,2.46127,1.58184,1.16255,1.9103,83.78,-0.1993,0.0774,0.2767,1144.4654,0.182179,-383.19539,-383.186618,-383.185674,-383.228636,34.158,-1943.387842892,-1956.5473341311,-1968.402234159,-1801.263956991 -gdb_89752,CN1CC2(CO2)C11CC1,2.48087,1.59431,1.16525,2.2865,79.99,-0.2043,0.0791,0.2834,1124.3638,0.169377,-403.078611,-403.069914,-403.06897,-403.11187,33.46,-1882.378907876,-1894.696909546,-1905.958813569,-1747.000743725 -gdb_89753,OC1CC2(CC2)C11CC1,2.41578,1.52793,1.1332,1.3596,82.81,-0.2494,0.0783,0.3277,1156.6424,0.181934,-387.048057,-387.039326,-387.038382,-387.081296,34.611,-2011.810169234,-2024.9960158511,-2036.850915879,-1870.042080936 -gdb_89754,OC1CC2(CC2)C11CN1,2.45585,1.53684,1.13776,1.2483,79.49,-0.2391,0.0699,0.309,1134.3003,0.170969,-403.091166,-403.082611,-403.081667,-403.12417,33.589,-1890.2572833711,-1902.6643913191,-1913.926295342,-1754.719104425 -gdb_89755,OC1CC2(CC2)C11CO1,2.45707,1.55109,1.13911,2.5179,75.69,-0.2478,0.0593,0.3071,1118.058,0.15805,-422.973042,-422.964528,-422.963584,-423.006095,32.957,-1828.4043487501,-1839.948631823,-1850.617539841,-1699.634481878 -gdb_89756,OC1CC2(CN2)C11CC1,2.43716,1.5468,1.14205,1.3088,79.41,-0.2406,0.0724,0.313,1130.4375,0.17087,-403.091156,-403.082599,-403.081655,-403.12422,33.625,-1890.2510082811,-1902.6568612111,-1913.918765234,-1754.750479875 -gdb_89757,OC1CC2(CN2)C11CN1,2.46792,1.55271,1.14439,1.8516,76.11,-0.2302,0.0624,0.2926,1110.475,0.159806,-419.132414,-419.124022,-419.123078,-419.165301,32.647,-1767.536603259,-1779.1568149211,-1789.825722939,-1638.3023797271 -gdb_89758,OC1CC2(CN2)C11CO1,2.47473,1.5647,1.14525,2.6808,72.29,-0.2417,0.051,0.2926,1094.3342,0.14691,-439.014282,-439.005938,-439.004994,-439.047176,32.008,-1705.678648566,-1716.440427916,-1726.516339929,-1583.18638173 -gdb_89759,OC1CC2(CO2)C11CC1,2.45045,1.56115,1.14837,0.8765,75.63,-0.2575,0.0614,0.3189,1109.411,0.15812,-422.974542,-422.966085,-422.965141,-423.007566,32.889,-1829.34561225,-1840.925663336,-1851.594571354,-1700.5575476171 -gdb_89760,OC1CC2(CO2)C11CN1,2.4888,1.56362,1.14896,1.1547,72.3,-0.2419,0.0525,0.2944,1089.9387,0.146994,-439.015818,-439.007514,-439.00657,-439.048661,31.939,-1706.6425023901,-1717.4293821,-1727.505294113,-1584.118232595 -gdb_89761,OC1CC2(CO2)C11CO1,2.49667,1.57349,1.14901,1.2403,68.49,-0.2492,0.0399,0.2892,1074.4175,0.134105,-458.896929,-458.888682,-458.887738,-458.929762,31.287,-1644.3095233841,-1654.243618363,-1663.726534371,-1528.5165426321 -gdb_89762,CC1CC2(CC2)C1C#C,2.02363,1.66326,1.11103,0.6136,88.56,-0.2511,0.0455,0.2966,1188.0104,0.181084,-349.901873,-349.892633,-349.891689,-349.935648,35.887,-2056.7542463411,-2069.6213183861,-2081.476218414,-1915.5785265391 -gdb_89763,CC1CC2(CC2)C1C#N,2.06301,1.66203,1.11543,3.9827,83.15,-0.2816,0.0257,0.3073,1162.5594,0.170851,-366.01078,-366.001877,-366.000933,-366.044579,33.767,-1976.4901976601,-1988.6795599851,-1999.941464008,-1841.7069120411 -gdb_89764,CC1CC2(CN2)C1C#C,2.29298,1.49675,1.04857,2.0631,85.58,-0.2396,0.0506,0.2902,1207.2624,0.169749,-365.942378,-365.933242,-365.932298,-365.976144,35.06,-1933.5673270421,-1945.6104797701,-1956.872383793,-1798.763333626 -gdb_89765,CC1CC2(CN2)C1C#N,2.33916,1.49912,1.05762,5.22,80.25,-0.2577,0.0322,0.2899,1179.3686,0.159551,-382.051313,-382.042548,-382.041604,-382.084932,32.918,-1853.320848613,-1864.7076269271,-1875.376534945,-1724.801985341 -gdb_89766,CC1CC2(CO2)C1C#C,2.29972,1.51833,1.05571,2.1227,81.75,-0.2513,0.0451,0.2964,1184.3602,0.156981,-385.825697,-385.816654,-385.81571,-385.859505,34.308,-1872.619887908,-1883.8328462291,-1894.501754247,-1744.5798140031 -gdb_89767,CC1CC2(CO2)C1C#N,2.34612,1.5191,1.06401,5.2441,76.48,-0.2786,0.0262,0.3048,1157.4362,0.146778,-401.933577,-401.924913,-401.923969,-401.967193,32.174,-1791.7113874841,-1802.2729914631,-1812.348903476,-1669.9282058181 -gdb_89768,CC1NC2(CC2)C1C#N,2.26303,1.55459,1.06506,4.6361,80.35,-0.2287,0.0259,0.2546,1174.8376,0.159125,-382.051052,-382.042205,-382.041261,-382.084888,33.331,-1853.1570687641,-1864.4923913401,-1875.161299358,-1724.774374945 -gdb_89769,CC1OC2(CC2)C1C#C,2.15981,1.63397,1.10023,1.1221,81.45,-0.2303,0.0374,0.2677,1158.6439,0.15667,-385.827123,-385.818028,-385.817084,-385.86118,34.566,-1873.514715742,-1884.6950435951,-1895.363951613,-1745.630891578 -gdb_89770,CC1OC2(CC2)C1C#N,2.2003,1.63425,1.10699,2.8029,76.36,-0.2467,0.0162,0.2629,1132.4645,0.146432,-401.934319,-401.925595,-401.92465,-401.968157,32.455,-1792.1769991621,-1802.700952601,-1812.776237105,-1670.533124494 -gdb_89771,CN1CC2(CC2)C1C#N,1.97498,1.68883,1.02534,4.3302,81.33,-0.2358,0.0124,0.2482,1200.9151,0.158874,-382.04177,-382.032946,-382.032001,-382.075315,32.923,-1847.332530226,-1858.682285509,-1869.350566018,-1718.767231288 -gdb_89772,CN1CC2(CN2)C1C#C,1.96831,1.69478,1.01837,2.2303,83.44,-0.2211,0.0352,0.2564,1208.8072,0.157631,-381.973439,-381.964365,-381.963421,-382.00719,34.151,-1804.454212747,-1815.64709078,-1826.315998798,-1676.018180663 -gdb_89773,CN1CC2(CN2)C1C#N,1.99566,1.69327,1.02577,5.7656,77.97,-0.2393,0.0144,0.2537,1181.8846,0.147412,-398.080641,-398.071912,-398.070968,-398.114256,32.098,-1723.120261221,-1733.640449606,-1743.716361619,-1600.97626188 -gdb_89774,CN1CC2(CO2)C1C#C,1.98607,1.7185,1.02608,2.4056,79.68,-0.2253,0.0293,0.2546,1185.0797,0.144993,-401.856115,-401.847184,-401.84624,-401.889728,33.352,-1743.103285326,-1753.4973444021,-1763.573256415,-1621.318221133 -gdb_89775,CN1CC2(CO2)C1C#N,2.01472,1.71575,1.03337,5.542,74.27,-0.244,0.0076,0.2515,1158.6647,0.134724,-417.962395,-417.953802,-417.952858,-417.995874,31.323,-1661.1907705021,-1670.907747367,-1680.390663375,-1545.69899407 -gdb_89776,OC1CC2(CC2)C1C#C,2.38625,1.47763,1.05958,1.4431,81.59,-0.2532,0.0382,0.2914,1173.0965,0.15769,-385.828536,-385.819656,-385.818712,-385.861965,34.493,-1874.401385959,-1885.716628247,-1896.385536265,-1746.123486143 -gdb_89777,OC1CC2(CC2)C1C#N,2.40375,1.48488,1.06635,3.7048,76.26,-0.2771,0.021,0.2981,1148.2482,0.14741,-401.936167,-401.927613,-401.926669,-401.969523,32.438,-1793.3366357941,-1803.9672657631,-1814.043177776,-1671.3903017881 -gdb_89778,OC1CC2(CN2)C1C#C,2.44685,1.47967,1.06876,1.3921,78.15,-0.246,0.0378,0.2838,1146.6503,0.146565,-401.869445,-401.860777,-401.859833,-401.902644,33.486,-1751.467980296,-1762.027074239,-1772.102986252,-1629.4231273771 -gdb_89779,OC1CC2(CN2)C1C#N,2.47261,1.48711,1.07688,4.5089,72.84,-0.2627,0.0204,0.2831,1120.9495,0.136215,-417.976613,-417.968264,-417.96732,-418.009724,31.479,-1670.112693464,-1679.982782525,-1689.465698533,-1554.3899937201 -gdb_89780,OC1CC2(CO2)C1C#C,2.45081,1.50106,1.07574,1.038,74.37,-0.258,0.0325,0.2905,1124.1459,0.133681,-421.752097,-421.743499,-421.742555,-421.78534,32.804,-1690.101992659,-1699.8164594881,-1709.299375496,-1574.8223142691 -gdb_89781,OC1CC2(CO2)C1C#N,2.4758,1.50675,1.08254,4.4055,69.13,-0.2788,0.0144,0.2932,1099.8447,0.123352,-437.858225,-437.849955,-437.849011,-437.891373,30.786,-1608.0940964671,-1617.125205995,-1626.015125998,-1499.132178689 -gdb_89782,CC1CC2(CC2)C1C=O,2.07223,1.48765,0.99253,2.9665,83.67,-0.2399,-0.02,0.2199,1262.1801,0.181013,-387.077291,-387.067977,-387.067033,-387.11192,34.826,-2030.1547673401,-2042.9747762101,-2054.829676238,-1889.2589165521 -gdb_89783,CC1CC2(CC2)N1C=O,2.33013,1.46269,1.02612,4.0023,81.88,-0.2263,0.0248,0.2511,1218.3576,0.170108,-403.150388,-403.141319,-403.140375,-403.184598,33.766,-1927.4196213691,-1939.5041896911,-1950.766093714,-1792.6382182771 -gdb_89784,CC1CC2(CN2)C1C=O,2.51876,1.36752,1.0065,3.5076,79.7,-0.2322,-0.0208,0.2114,1225.5552,0.169504,-403.118872,-403.10961,-403.108665,-403.154439,33.914,-1907.643047725,-1919.60650681,-1930.867783324,-1773.7131743461 -gdb_89785,CC1CC2(CO2)C1C=O,2.14588,1.50012,1.00452,3.7177,76.29,-0.246,-0.0247,0.2213,1213.5457,0.157052,-423.002203,-422.993152,-422.992208,-423.036683,33.166,-1846.7031386991,-1857.9104494391,-1868.579357457,-1718.82872717 -gdb_89786,CC1OC2(CC2)C1C=O,2.08761,1.54464,1.02312,1.418,76.55,-0.2352,-0.0331,0.2022,1205.6631,0.156848,-423.002142,-422.993069,-422.992125,-423.036785,33.38,-1846.6648606501,-1857.858366192,-1868.52727421,-1718.8927330881 -gdb_89787,CN1CC2(CC2)C1C=O,1.95579,1.63959,1.00956,2.7575,81.06,-0.2227,-0.0263,0.1964,1228.0075,0.168893,-403.113662,-403.104362,-403.103418,-403.148334,33.958,-1904.373725835,-1916.313339578,-1927.575243601,-1769.882231901 -gdb_89788,CN1CC2(CN2)C1C=O,1.87077,1.7018,1.00264,4.2241,77.58,-0.225,-0.0239,0.2011,1215.2571,0.157762,-419.153935,-419.144848,-419.143904,-419.188269,33.033,-1781.041224448,-1792.2253173551,-1802.894225373,-1652.715006439 -gdb_89789,CN1CC2(CO2)C1C=O,1.94984,1.68807,1.01324,3.6598,73.86,-0.2307,-0.0307,0.2001,1188.6329,0.144916,-439.036472,-439.027474,-439.02653,-439.070771,32.323,-1719.603073276,-1729.95446174,-1740.030373753,-1597.992456585 -gdb_89790,OC1CC2(CC2)C1C=O,2.68682,1.40594,1.10133,3.1188,76.06,-0.2507,-0.0371,0.2137,1142.255,0.158368,-423.007215,-422.998674,-422.99773,-423.040408,32.724,-1849.848213807,-1861.3755541371,-1872.044462155,-1721.166198195 -gdb_89791,OC1CC2(CN2)C1C=O,2.16447,1.52151,1.01781,5.5408,72.97,-0.2347,-0.0129,0.2218,1176.4123,0.146194,-439.042971,-439.034075,-439.033131,-439.077129,32.714,-1723.6812542671,-1734.096648649,-1744.172560662,-1601.9821588071 -gdb_89792,OC1CC2(CO2)C1C=O,2.13225,1.53223,1.01263,3.3892,69.02,-0.2526,-0.0319,0.2208,1162.6127,0.133406,-458.925179,-458.916404,-458.91546,-458.959346,31.972,-1662.0366526341,-1671.6394228611,-1681.122338869,-1547.0807688881 -gdb_89793,CC1CC2(CC2)C2CC12,2.933,1.34496,1.10443,0.2347,89.38,-0.2415,0.0873,0.3288,1217.6636,0.207374,-351.150168,-351.141798,-351.140854,-351.182639,34.331,-2212.2189735821,-2227.4090839451,-2240.449975983,-2056.8540202721 -gdb_89794,CC1CC2(CC2)C2CN12,3.12155,1.35167,1.12771,1.3654,85.85,-0.2239,0.0893,0.3132,1182.5841,0.195679,-367.188378,-367.180163,-367.179219,-367.220711,33.431,-2087.5919211281,-2101.9901151331,-2114.438011166,-1938.5177455431 -gdb_89795,CC1CC2(CC2)C2OC12,3.12207,1.34685,1.12249,1.8073,82.23,-0.2536,0.0923,0.346,1173.3269,0.183301,-387.077913,-387.069727,-387.068783,-387.110384,32.733,-2030.5450779381,-2044.0729169601,-2055.927816988,-1888.2950627281 -gdb_89796,CC1CC2(CN2)C2CN12,3.17024,1.35725,1.13046,2.0363,82.16,-0.2293,0.0762,0.3055,1158.1588,0.184578,-383.229008,-383.220976,-383.220032,-383.261205,32.456,-1964.4834404541,-1978.1072883531,-1989.962188381,-1821.7012976121 -gdb_89797,CC1CC2(CN2)C2NC12,3.097,1.35351,1.11953,1.9931,82.4,-0.2333,0.0767,0.3101,1167.4952,0.184937,-383.234109,-383.226036,-383.225092,-383.266402,32.534,-1967.684363863,-1981.2824838931,-1993.137383921,-1824.9624618851 -gdb_89798,CC1CC2(CN2)C2OC12,3.17132,1.35474,1.12636,2.9261,78.51,-0.2415,0.0785,0.32,1147.9947,0.172157,-403.118346,-403.110344,-403.1094,-403.150659,31.767,-1907.312977991,-1920.0670984161,-1931.329002439,-1771.3411903261 -gdb_89799,CC1CC2(CO2)C2CC12,3.03684,1.34961,1.10709,2.0406,81.9,-0.2516,0.0797,0.3313,1174.6086,0.183479,-387.076186,-387.068076,-387.067132,-387.108543,32.644,-2029.4613698951,-2043.0368996011,-2054.891799629,-1887.1398186591 -gdb_89800,CC1CC2(CO2)C2CN12,3.22806,1.35786,1.1309,1.1844,78.44,-0.2327,0.0793,0.312,1139.5598,0.171722,-403.112427,-403.10447,-403.103525,-403.144646,31.765,-1903.5987522201,-1916.3811105501,-1927.642387064,-1767.5679787091 -gdb_89801,CC1CC2(CO2)C2NC12,3.15359,1.35305,1.11899,2.9732,78.62,-0.2354,0.0714,0.3068,1149.6089,0.172084,-403.117191,-403.109202,-403.108258,-403.149477,31.839,-1906.5882050961,-1919.350483138,-1930.612387161,-1770.599474688 -gdb_89802,CC1CC2(CO2)C2OC12,3.23068,1.35521,1.12645,3.1981,74.78,-0.2543,0.0759,0.3302,1129.7874,0.159295,-423.000922,-422.993006,-422.992061,-423.033236,31.066,-1845.8992996701,-1857.818833125,-1868.487113634,-1716.665703647 -gdb_89803,CC1OC2(CC2)C2CC12,2.90705,1.4728,1.18139,1.3525,82.93,-0.2268,0.0855,0.3123,1135.9064,0.182942,-387.076483,-387.068332,-387.067387,-387.108772,33.005,-2029.647740068,-2043.197541905,-2055.051814424,-1887.28351822 -gdb_89804,CC1OC2(CC2)C2NC12,3.00136,1.4727,1.19072,2.5757,79.86,-0.2236,0.0732,0.2968,1113.9078,0.171457,-403.114818,-403.106777,-403.105833,-403.14712,32.2,-1905.0991262391,-1917.8287738131,-1929.090677836,-1769.120435975 -gdb_89805,CC1OC2(CC2)C2OC12,3.07085,1.47458,1.19932,1.9954,75.98,-0.2344,0.0876,0.3221,1093.5653,0.158693,-422.998869,-422.990907,-422.989963,-423.031177,31.416,-1844.6110236931,-1856.501691734,-1867.170599752,-1715.373662616 -gdb_89806,OC1CC2(CC2)C2CC12,3.01075,1.35044,1.11204,1.3228,82.13,-0.2444,0.0752,0.3196,1163.4403,0.183871,-387.073426,-387.065286,-387.064342,-387.105768,33.117,-2027.729445055,-2041.286149491,-2053.141049519,-1885.3984811841 -gdb_89807,OC1CC2(CC2)C2NC12,3.14172,1.34924,1.12744,2.2503,78.35,-0.2329,0.0721,0.3051,1136.6183,0.172927,-403.118265,-403.110386,-403.109441,-403.150478,31.989,-1907.2621497621,-1920.0934537941,-1931.354730308,-1771.2276111971 -gdb_89808,OC1CC2(CC2)C2OC12,3.19929,1.35117,1.13181,1.905,74.55,-0.2502,0.0778,0.328,1118.8022,0.160042,-423.001769,-422.993925,-422.992981,-423.034038,31.315,-1846.4307997931,-1858.395513896,-1869.064421914,-1717.1689658651 -gdb_89809,OC1CC2(CC2)N2CC12,3.1487,1.38027,1.14711,1.9567,78.66,-0.2304,0.0666,0.2971,1122.6994,0.172027,-403.110533,-403.102536,-403.101592,-403.142757,32.269,-1902.410250174,-1915.167508144,-1926.429412167,-1766.3826142081 -gdb_89810,OC1CC2(CN2)C2NC12,3.19575,1.35673,1.13166,1.3951,74.69,-0.2401,0.0703,0.3104,1111.0405,0.161836,-419.159622,-419.15194,-419.150996,-419.191661,30.988,-1784.6098681311,-1796.6756111831,-1807.344519201,-1654.843516967 -gdb_89811,OC1CC2(CN2)C2OC12,3.21911,1.36514,1.13007,3.8871,71.33,-0.2452,0.0607,0.3059,1096.5579,0.148531,-439.038793,-439.03103,-439.030086,-439.070896,30.584,-1721.059521665,-1732.185883744,-1742.261795757,-1598.07089521 -gdb_89812,OC1CC2(CO2)C2CC12,3.11947,1.35614,1.11549,2.2691,74.78,-0.2546,0.0689,0.3235,1119.9592,0.159985,-422.999266,-422.991403,-422.990459,-423.031462,31.405,-1844.860144766,-1856.812936198,-1867.481844216,-1715.552502681 -gdb_89813,OC1CC2(CO2)C2NC12,3.25033,1.35698,1.13095,2.6933,70.97,-0.2457,0.0643,0.31,1093.2352,0.148957,-439.042426,-439.034823,-439.033879,-439.07447,30.303,-1723.3392618621,-1734.5660253811,-1744.641937394,-1600.3136123761 -gdb_89814,OC1CC2(CO2)C2OC12,3.3106,1.36006,1.13571,2.3926,67.23,-0.2617,0.0692,0.3309,1075.4202,0.13601,-458.92449,-458.916921,-458.915977,-458.956587,29.646,-1661.6042989331,-1671.963845014,-1681.446761022,-1545.3494715571 -gdb_89815,CC1=CC2(CC2)CC1O,2.85531,1.23965,1.0068,1.4593,86.97,-0.2237,0.0203,0.2439,1268.7604,0.182298,-387.096369,-387.087307,-387.086363,-387.130092,35.095,-2042.126384042,-2055.1045251801,-2066.959425208,-1900.6620101001 -gdb_89816,CC1=CC2(CN2)CC1O,2.90063,1.24777,1.00944,2.2552,83.8,-0.2257,0.0095,0.2352,1242.924,0.171104,-403.139417,-403.130494,-403.129549,-403.173292,34.147,-1920.53522013,-1932.7114047661,-1943.97268128,-1785.5436015231 -gdb_89817,CC1=CC2(CO2)CC1O,2.97603,1.23634,0.9928,1.7465,79.46,-0.2445,0.0042,0.2487,1234.177,0.158251,-423.022529,-423.013679,-423.012735,-423.056689,33.434,-1859.4578866331,-1870.7913266821,-1881.4602347001,-1731.3826722241 -gdb_89818,CC1CC2(CC2)C=C1C,2.89263,1.19902,0.94522,0.334,94.56,-0.2102,0.0328,0.243,1354.1978,0.20555,-351.170323,-351.160977,-351.160033,-351.20421,36.425,-2224.866417477,-2239.4440790561,-2252.484971094,-2070.390016911 -gdb_89819,CC1CC2(CN2)C=C1C,2.94221,1.20232,0.94644,1.8386,90.48,-0.2171,0.0262,0.2433,1328.5532,0.194409,-367.212211,-367.20305,-367.202105,-367.245893,35.474,-2102.5473431251,-2116.3519136161,-2128.79918214,-1954.3196771811 -gdb_89820,CC1CC2(CO2)C=C1C,2.95836,1.20793,0.9508,2.2513,86.75,-0.2304,0.0163,0.2466,1306.6212,0.181632,-387.097075,-387.08798,-387.087036,-387.130974,34.748,-2042.5694053961,-2055.5268387371,-2067.381738765,-1901.215473038 -gdb_89821,CC1OC2(CC2)C=C1C,2.93057,1.28302,1.00921,1.5288,88.09,-0.2047,0.0231,0.2278,1267.942,0.180993,-387.094836,-387.085663,-387.084719,-387.12862,35.218,-2041.164412745,-2054.072900384,-2065.927800412,-1899.738316852 -gdb_89822,CC1CC2(CC2)CC1=O,2.7197,1.3309,1.09017,2.6634,82.1,-0.2326,-0.0143,0.2183,1198.8954,0.18258,-387.117999,-387.109281,-387.108337,-387.151518,33.903,-2055.6994037121,-2068.8934079461,-2080.748307974,-1914.1070179341 -gdb_89823,CC1CC2(CC2)NC1=O,3.09079,1.25378,0.99341,3.6029,80.5,-0.2315,0.0353,0.2668,1242.1228,0.171578,-403.190645,-403.181986,-403.181042,-403.223914,33.543,-1952.6812511821,-1965.0230981941,-1976.285002217,-1817.3093621211 -gdb_89824,CC1CC2(CC2)OC1=N,2.75045,1.40857,1.13144,2.9283,80.58,-0.2429,0.0302,0.2731,1158.4494,0.171533,-403.164684,-403.156218,-403.155274,-403.19779,32.962,-1936.3904900331,-1948.8534462821,-1960.115350305,-1800.9163170051 -gdb_89825,CC1CC2(CC2)OC1=O,3.12721,1.29536,1.02313,4.0663,76.09,-0.2607,0.0143,0.275,1203.5109,0.159247,-423.06899,-423.060649,-423.059705,-423.101972,32.075,-1888.6125822821,-1900.2654244121,-1910.93433243,-1759.7981622711 -gdb_89826,CC1CC2(CN2)CC1=O,2.76306,1.35158,1.10613,3.4852,78.65,-0.2327,-0.0173,0.2153,1166.2897,0.171285,-403.159708,-403.151122,-403.150177,-403.193201,33.026,-1933.2680052491,-1945.655660418,-1956.916936932,-1798.0366782041 -gdb_89827,CC1CC2(CO2)CC1=O,2.78142,1.37159,1.12055,3.0068,75.11,-0.2393,-0.021,0.2182,1140.4409,0.158369,-423.043553,-423.035038,-423.034094,-423.077031,32.386,-1872.650635849,-1884.194291413,-1894.863199431,-1744.147460302 -gdb_89828,CC1OC2(CC2)CC1=O,2.84202,1.38624,1.11638,1.7313,75.57,-0.2423,-0.0244,0.2179,1143.8799,0.157962,-423.040379,-423.031847,-423.030903,-423.073718,32.73,-1870.658922283,-1882.1919101941,-1892.860818212,-1742.0685229851 -gdb_89829,CN1CC2(CC2)CC1=O,3.17102,1.24842,0.99501,3.6013,80.67,-0.2346,0.0374,0.272,1238.007,0.171895,-403.186572,-403.177891,-403.176946,-403.220064,32.722,-1950.1254070251,-1962.453448839,-1973.714725353,-1814.893452471 -gdb_89830,CN1CC2(CC2)NC1=O,3.26562,1.28732,1.02062,3.7942,77.57,-0.2257,0.0616,0.2872,1199.6253,0.160436,-419.243196,-419.234638,-419.233694,-419.276327,32.399,-1837.0533052971,-1848.5693504651,-1859.238258483,-1707.972193961 -gdb_89831,CN1CC2(CC2)OC1=O,3.31588,1.31614,1.03697,4.6492,73.61,-0.2435,0.0573,0.3008,1172.215,0.147903,-439.123455,-439.11501,-439.114066,-439.156906,31.109,-1774.185688623,-1784.884089564,-1794.960001577,-1652.0429443 -gdb_89832,CN1CC2(CN2)CC1=O,3.23,1.25501,0.99621,4.429,77.23,-0.2379,0.0337,0.2716,1213.696,0.160508,-419.22734,-419.218791,-419.217847,-419.260793,31.866,-1827.103522593,-1838.625215342,-1849.29412336,-1698.224469155 -gdb_89833,CN1CC2(CO2)CC1=O,3.2734,1.26091,0.99776,3.7628,73.56,-0.2422,0.0299,0.2721,1193.569,0.147611,-439.111105,-439.102628,-439.101683,-439.144563,31.231,-1766.4359524731,-1777.114273126,-1787.18955763,-1644.297600713 -gdb_89834,NC1CC2(CC2)OC1=O,3.14583,1.30457,1.02918,3.1262,72.37,-0.243,0.0092,0.2522,1172.7854,0.148535,-439.111427,-439.103201,-439.102256,-439.144275,31.593,-1766.638010371,-1777.4738357831,-1787.549120287,-1644.116878121 -gdb_89835,OC1CC2(CC2)CC1=O,3.19334,1.2263,0.9888,2.7195,75.4,-0.2512,-0.0284,0.2229,1213.9157,0.159062,-423.044181,-423.035882,-423.034937,-423.077133,32.436,-1873.0447115011,-1884.7239090091,-1895.392189518,-1744.2114662201 -gdb_89836,OC1CC2(CC2)NC1=O,3.2584,1.25805,1.00633,3.7886,73.15,-0.2446,0.0231,0.2676,1183.3671,0.148345,-439.114668,-439.106482,-439.105538,-439.147395,31.935,-1768.6717670401,-1779.5326928121,-1789.608604825,-1646.0747062011 -gdb_89837,OC1CC2(CC2)OC1=N,3.25332,1.2984,1.03256,2.725,73.82,-0.2567,0.0187,0.2754,1165.316,0.148006,-439.090634,-439.082565,-439.081621,-439.123245,31.587,-1753.5902157341,-1764.5245600591,-1774.600472072,-1630.9203638511 -gdb_89838,OC1CC2(CC2)OC1=O,3.26544,1.30361,1.03661,3.3253,68.84,-0.2719,0.0014,0.2734,1145.2232,0.135841,-458.991129,-458.983188,-458.982244,-459.023684,30.616,-1703.4208711841,-1713.5469839171,-1723.029899925,-1587.4534429301 -gdb_89839,OC1CC2(CN2)CC1=O,3.2548,1.22271,0.98412,2.3274,71.98,-0.2512,-0.0325,0.2187,1193.5422,0.147827,-439.085556,-439.077416,-439.076472,-439.118444,31.51,-1750.403725032,-1761.2935162181,-1771.369428231,-1627.907693142 -gdb_89840,OC1CC2(CO2)CC1=O,3.29986,1.21905,0.97925,2.3041,68.11,-0.2577,-0.0374,0.2203,1178.2268,0.134848,-458.967732,-458.959636,-458.958692,-459.000706,30.898,-1688.7390431111,-1698.7678919491,-1708.250807957,-1573.034541128 -gdb_89841,CC1CC2(CC2)CC1C,2.71986,1.21921,1.03294,0.2574,92.15,-0.2577,0.0798,0.3375,1323.563,0.229699,-352.367787,-352.358302,-352.357358,-352.401982,37.537,-2348.4342347391,-2364.7017780551,-2378.928662103,-2180.780145173 -gdb_89842,CC1CC2(CC2)CC1O,2.78117,1.2661,1.09392,1.5688,85.04,-0.2512,0.073,0.3242,1241.9492,0.20632,-388.29524,-388.286045,-388.285101,-388.329057,36.242,-2166.577106467,-2181.2488943961,-2194.289786434,-2011.800756599 -gdb_89843,CC1CC2(CC2)OC1C,2.90939,1.25272,1.02377,1.4778,86.07,-0.2205,0.0819,0.3025,1285.196,0.205373,-388.294346,-388.285082,-388.284138,-388.328362,36.272,-2166.0161134211,-2180.6446032291,-2193.685495267,-2011.3646378441 -gdb_89844,CC1CC2(CO2)CC1C,2.76572,1.25899,1.07374,1.8292,84.96,-0.2535,0.0721,0.3257,1255.3196,0.205737,-388.294909,-388.285737,-388.284792,-388.328669,35.908,-2166.3694009881,-2181.0556216241,-2194.095886153,-2011.557283107 -gdb_89845,CC1CC2(CO2)CC1O,2.78052,1.3467,1.16888,2.7899,77.92,-0.2549,0.0681,0.323,1159.4256,0.182535,-424.222906,-424.214094,-424.21315,-424.256202,34.483,-1984.8536376121,-1997.9880284911,-2009.842928519,-1842.865293655 -gdb_89846,CC1OC2(CC2)CC1O,2.90259,1.29891,1.05958,1.8642,79.09,-0.2276,0.0676,0.2952,1218.9409,0.181893,-424.219791,-424.210799,-424.209854,-424.253988,34.835,-1982.8989470771,-1995.9203863361,-2007.774658855,-1841.475988729 -gdb_89847,OC1CC2(CC2)CC1O,2.84485,1.29228,1.13438,2.5285,77.54,-0.247,0.068,0.3151,1170.1392,0.183464,-424.222449,-424.213851,-424.212907,-424.25586,34.302,-1984.5668659991,-1997.835543804,-2009.690443832,-1842.6506855771 -gdb_89848,OC1CC2(CN2)CC1O,2.88908,1.32638,1.1687,3.0869,74.09,-0.246,0.0645,0.3105,1128.5829,0.172556,-440.264464,-440.256171,-440.255227,-440.297249,33.172,-1862.32748529,-1874.898373087,-1886.16027711,-1726.395858201 -gdb_89849,OC1CC2(CO2)CC1O,2.83076,1.38578,1.22185,3.2745,70.54,-0.2514,0.0639,0.3153,1086.1244,0.159748,-460.150352,-460.142199,-460.141255,-460.183017,32.432,-1802.9921167771,-1814.76230309,-1825.431211108,-1673.722752741 -gdb_89850,CC1CC2(CC2)CC=C1,2.71474,1.33544,1.03626,0.0836,91.34,-0.2357,0.0304,0.2662,1264.4957,0.207255,-351.168088,-351.159472,-351.158527,-351.200901,34.82,-2223.4639348621,-2238.4996780111,-2251.53994254,-2068.31358963 -gdb_89851,CC1CC2(CC2)OC=N1,3.06896,1.35265,1.0725,2.0309,80.56,-0.2392,0.0272,0.2665,1182.7577,0.171793,-403.15722,-403.148993,-403.148049,-403.189864,32.374,-1931.7067628571,-1944.3196937571,-1955.58159778,-1795.9426806711 -gdb_89852,CC1CC2(CO2)CC=C1,2.78801,1.32712,1.02443,1.7971,83.86,-0.2446,0.0217,0.2663,1230.9028,0.183364,-387.093895,-387.085528,-387.084584,-387.126635,33.151,-2040.573926776,-2053.9881866691,-2065.843086697,-1898.4927114871 -gdb_89853,CC1OC2(CC2)CC=C1,2.70052,1.47773,1.11862,1.0094,84.5,-0.2401,0.0238,0.2639,1172.3372,0.182681,-387.090212,-387.08179,-387.080845,-387.122895,33.619,-2038.2628111291,-2051.642558027,-2063.496830546,-1896.145827827 -gdb_89854,OC1CC2(CC2)CC=C1,2.75654,1.33852,1.04009,1.7113,83.73,-0.2416,0.0167,0.2584,1210.9529,0.183915,-387.092573,-387.084253,-387.083309,-387.125131,33.555,-2039.7443598781,-2053.188112694,-2065.043012722,-1897.5489379511 -gdb_89855,OC1CC2(CN2)CC=C1,2.79422,1.33521,1.03496,0.5106,80.22,-0.2419,0.0121,0.254,1191.2187,0.172728,-403.134785,-403.126614,-403.125669,-403.167306,32.619,-1917.6285984421,-1930.276669846,-1941.53794636,-1781.787332649 -gdb_89856,OC1CC2(CO2)CC=C1,2.46257,1.70013,1.25932,3.0123,76.1,-0.2461,0.0144,0.2606,1047.5336,0.160307,-423.020011,-423.012091,-423.011146,-423.052164,31.624,-1857.8778189711,-1869.7948423901,-1880.463122899,-1728.543193999 -gdb_89857,CC1CC2(C1)NC2C#C,2.70585,1.19419,0.97472,1.8562,86.31,-0.2392,0.0353,0.2745,1286.5681,0.169569,-365.944847,-365.935747,-365.934803,-365.978825,35.002,-1935.116646763,-1947.1823898151,-1958.444293838,-1800.445685255 -gdb_89858,CC1CC2(C1)NC2C#N,2.74614,1.18955,0.97652,5.0189,80.79,-0.2677,0.0141,0.2819,1261.7653,0.1593,-382.051631,-382.042884,-382.04194,-382.085544,32.9,-1853.520396475,-1864.9184699511,-1875.587377969,-1725.1860208491 -gdb_89859,CC1CC2(C1)OC2C#C,2.83779,1.16773,0.9694,1.9138,82.34,-0.2562,0.0189,0.2751,1277.7889,0.156808,-385.829086,-385.820091,-385.819147,-385.862935,34.271,-1874.7465159091,-1885.9895946621,-1896.65850268,-1746.7321698731 -gdb_89860,CC1CC2(C1)OC2C#N,2.87847,1.16467,0.97115,4.1707,76.94,-0.2893,-0.0038,0.2855,1252.7701,0.146444,-401.933798,-401.925135,-401.924191,-401.967637,32.226,-1791.8500669731,-1802.4122984611,-1812.488210474,-1670.2068198141 -gdb_89861,CC1CC2(CC2C#C)C1,3.25279,1.00098,0.86732,1.0846,90.65,-0.2341,0.0508,0.285,1418.2311,0.180826,-349.904445,-349.8951,-349.894156,-349.938757,35.987,-2058.3681994891,-2071.1693830891,-2083.024283117,-1917.5294520201 -gdb_89862,CC1CC2(CC2C#C)O1,3.02718,1.12468,0.95595,1.4739,83.16,-0.2239,0.0477,0.2716,1294.4832,0.156845,-385.831248,-385.822197,-385.821253,-385.865219,34.494,-1876.1031903671,-1887.3111286161,-1897.980036634,-1748.1654004291 -gdb_89863,CC1CC2(CC2C#N)C1,3.32903,0.99472,0.86753,4.4715,85.13,-0.2735,0.0313,0.3047,1392.6028,0.170765,-366.013067,-366.004138,-366.003194,-366.047119,33.747,-1977.925310743,-1990.0983578341,-2001.360261857,-1843.3007849011 -gdb_89864,CC1CC2(CC2C#N)O1,3.04175,1.1319,0.96383,3.6093,77.78,-0.2481,0.0283,0.2764,1262.7731,0.146712,-401.939352,-401.9307,-401.929756,-401.973132,32.276,-1795.3352519591,-1805.9043860461,-1815.980298059,-1673.6549817691 -gdb_89865,CN1CC2(C1)NC2C#C,3.71889,0.9974,0.87864,1.5881,84.59,-0.2174,0.0329,0.2503,1366.5166,0.15782,-381.976401,-381.967417,-381.966473,-382.010111,33.968,-1806.312894405,-1817.5622482481,-1828.231156266,-1677.851134452 -gdb_89866,CN1CC2(C1)NC2C#N,3.77198,0.99621,0.88064,5.0802,79.03,-0.2296,0.0116,0.2412,1338.9468,0.147534,-398.082556,-398.073926,-398.072982,-398.116126,31.887,-1724.321940956,-1734.904252732,-1744.980164745,-1602.14970371 -gdb_89867,CN1CC2(C1)OC2C#C,3.76562,0.99625,0.87641,2.2809,80.25,-0.2182,0.0155,0.2337,1351.4164,0.144908,-401.858884,-401.849938,-401.848994,-401.892728,33.313,-1744.840857747,-1755.2255041881,-1765.301416201,-1623.200748133 -gdb_89868,CN1CC2(C1)OC2C#N,3.84512,0.99221,0.87657,3.8781,74.94,-0.2316,-0.0078,0.2237,1325.7912,0.134544,-417.962863,-417.954256,-417.953311,-417.996583,31.286,-1661.4844447141,-1671.192636453,-1680.674924952,-1546.143897951 -gdb_89869,CN1CC2(CC2C#N)C1,3.49355,1.02975,0.89588,4.59,82.48,-0.2236,0.0269,0.2505,1339.2946,0.159075,-382.044061,-382.035293,-382.034349,-382.077717,32.647,-1848.770153345,-1860.1550491321,-1870.82395715,-1720.274507906 -gdb_89870,OC1CC2(C1)NC2C#C,3.63857,0.96111,0.84908,1.8603,79.5,-0.2423,0.0318,0.2741,1363.3602,0.145866,-401.868317,-401.859431,-401.858487,-401.902205,33.928,-1750.760150144,-1761.182447125,-1771.258359138,-1629.1476509261 -gdb_89871,OC1CC2(C1)NC2C#N,3.73601,0.95415,0.84804,4.239,74.11,-0.2698,0.0106,0.2804,1338.4614,0.135587,-417.974765,-417.966251,-417.965307,-418.008418,31.837,-1668.953056832,-1678.7196069081,-1688.202522916,-1553.5704669661 -gdb_89872,OC1CC2(C1)OC2C#C,2.92672,1.16895,0.97724,2.0211,75.48,-0.2568,0.0185,0.2753,1226.1423,0.133108,-421.7521,-421.743355,-421.742411,-421.785863,33.081,-1690.103875186,-1699.7260981921,-1709.2090142,-1575.150501476 -gdb_89873,OC1CC2(C1)OC2C#N,2.93414,1.1851,0.99069,3.8322,70.08,-0.2802,-0.0041,0.2761,1190.7101,0.122831,-437.856726,-437.848361,-437.847417,-437.890281,30.977,-1607.1534604761,-1616.1249566491,-1625.014876652,-1498.446938861 -gdb_89874,OC1CC2(CC2C#C)C1,3.41541,0.98251,0.85829,0.8156,82.98,-0.2395,0.0449,0.2844,1369.4695,0.157429,-385.828809,-385.819812,-385.818867,-385.86263,34.714,-1874.572695916,-1885.8145196511,-1896.48280016,-1746.540779628 -gdb_89875,OC1CC2(CC2C#N)C1,3.49156,0.97725,0.85886,3.4636,77.53,-0.2717,0.0251,0.2968,1343.1675,0.147272,-401.936957,-401.928347,-401.927402,-401.970604,32.522,-1793.8323679041,-1804.4278573691,-1814.503141873,-1672.0686390171 -gdb_89876,CC1CC2(C1)NC2C=O,3.53104,0.89307,0.81612,3.6695,81.99,-0.2435,-0.0234,0.2201,1471.7409,0.16952,-403.126102,-403.116983,-403.116039,-403.160602,33.961,-1912.179937795,-1924.2331306671,-1935.49503469,-1777.580512313 -gdb_89877,CC1CC2(C1)OC2C=O,2.77748,1.09298,0.92267,3.0501,77.22,-0.257,-0.0397,0.2173,1322.3856,0.15687,-423.008559,-422.999608,-422.998664,-423.04289,33.14,-1850.6915859031,-1861.9616475431,-1872.6305555611,-1722.7236755331 -gdb_89878,CC1CC2(CC2C=O)C1,3.47137,0.88776,0.81014,3.6065,85.89,-0.2421,-0.0144,0.2277,1495.6321,0.181112,-387.084963,-387.075759,-387.074815,-387.11932,34.65,-2034.9690163881,-2047.8580512481,-2059.712951276,-1893.9024831521 -gdb_89879,CC1CC2(CC2C=O)O1,2.99312,1.03546,0.90142,3.5708,78.59,-0.2354,-0.0195,0.2159,1350.4333,0.157038,-423.01038,-423.001431,-423.000487,-423.044695,33.178,-1851.8342797921,-1863.1055964501,-1873.7745044681,-1723.8563292781 -gdb_89880,CC1CC2(CN2C=O)C1,4.30345,0.87917,0.82194,3.9144,82.18,-0.2478,0.0038,0.2516,1456.7382,0.169936,-403.137637,-403.128626,-403.127682,-403.171745,33.534,-1919.41825411,-1931.5392179541,-1942.801121977,-1784.5728451001 -gdb_89881,CN1CC2(C1)NC2C=O,3.81257,0.90708,0.83536,3.6933,79.29,-0.2254,-0.0283,0.1971,1426.3605,0.157911,-419.157223,-419.148286,-419.147342,-419.191293,32.829,-1783.10447404,-1794.382693297,-1805.051601315,-1654.612593655 -gdb_89882,CN1CC2(C1)OC2C=O,3.8957,0.90344,0.83123,2.5599,75.35,-0.2278,-0.043,0.1848,1412.8756,0.144956,-439.038592,-439.029713,-439.028769,-439.07267,32.196,-1720.933392356,-1731.3594543911,-1741.435366404,-1599.184096176 -gdb_89883,CN1CC2(C1)CN2C=O,4.4127,0.91676,0.85305,3.7635,79.44,-0.2261,-0.0017,0.2244,1396.0921,0.158127,-419.16755,-419.158648,-419.157703,-419.201561,32.485,-1789.584759483,-1800.8849415551,-1811.553222064,-1661.0558560671 -gdb_89884,OC1CC2(C1)NC2C=O,3.77341,0.87244,0.8051,2.3357,74.42,-0.2486,-0.0285,0.22,1424.1384,0.146109,-439.049558,-439.04079,-439.039846,-439.083539,32.698,-1727.81465605,-1738.310371584,-1748.386283597,-1606.0044914971 -gdb_89885,OC1CC2(C1)OC2C=O,3.98247,0.8681,0.80562,1.7785,70.89,-0.2603,-0.0421,0.2183,1408.2256,0.133056,-458.931561,-458.922842,-458.921897,-458.965591,32.111,-1666.0414150721,-1675.6793258031,-1685.1616143021,-1550.9995625931 -gdb_89886,OC1CC2(CC2C=O)C1,3.65352,0.87251,0.80202,2.1143,78.24,-0.2472,-0.0197,0.2275,1444.1103,0.157733,-423.009054,-423.000202,-422.999258,-423.042987,33.364,-1851.0022028581,-1862.3343878891,-1873.003295907,-1722.784543906 -gdb_89887,OC1CC2(CN2C=O)C1,4.36826,0.88361,0.82372,4.3532,74.83,-0.249,0.0018,0.2508,1393.2249,0.14631,-439.060982,-439.052225,-439.051281,-439.094878,32.362,-1734.9833188661,-1745.485936999,-1755.561849012,-1613.1198160481 -gdb_89888,CC1CC2(C1)CN1CC21,4.54377,0.99908,0.96498,1.7519,86.08,-0.2265,0.0775,0.304,1334.7258,0.194884,-367.158297,-367.14992,-367.148976,-367.191249,33.288,-2068.7158228991,-2083.0123604461,-2095.460256479,-1920.0300753851 -gdb_89889,CC1CC2(C1)OC1CC21,3.61071,1.19988,1.11072,1.5,82.05,-0.2289,0.0735,0.3024,1198.059,0.182104,-387.04252,-387.034264,-387.033319,-387.075266,32.915,-2008.3356519011,-2021.8195652931,-2033.673837812,-1866.2582016661 -gdb_89890,CC1CC2(CC3CC23)C1,4.33346,1.00867,0.96945,0.1868,89.97,-0.245,0.0876,0.3326,1351.7317,0.206378,-351.121266,-351.112736,-351.111792,-351.154302,34.271,-2194.082708464,-2209.1724173871,-2222.213309425,-2039.072297739 -gdb_89891,CC1CC2(CC3CC23)O1,4.09023,1.10702,1.05971,1.299,82.7,-0.2333,0.0841,0.3174,1245.7522,0.182406,-387.05296,-387.044652,-387.043708,-387.086083,32.771,-2014.886845861,-2028.3381287851,-2040.193028813,-1873.045966519 -gdb_89892,CC1CC2(CC3NC23)C1,4.39868,1.01272,0.97233,1.4976,86.68,-0.2226,0.0844,0.307,1327.8129,0.194956,-367.158913,-367.150498,-367.149553,-367.191916,33.529,-2069.102368443,-2083.3750606481,-2095.822329172,-1920.4486238881 -gdb_89893,CC1CC2(CC3NC23)O1,4.0997,1.12308,1.07007,0.7176,79.23,-0.2292,0.0725,0.3017,1216.0232,0.170971,-403.090177,-403.081986,-403.081042,-403.123204,32.051,-1889.63667697,-1902.272198194,-1913.534102217,-1754.1129307311 -gdb_89894,CC1CC2(CC3OC23)C1,4.44785,1.01341,0.97342,1.8613,82.54,-0.2457,0.0822,0.3279,1306.6615,0.18216,-387.042656,-387.034321,-387.033376,-387.075661,32.801,-2008.4209931251,-2021.8553333061,-2033.709605825,-1866.5060677211 -gdb_89895,CC1CC2(CC3OC23)O1,4.12689,1.12905,1.07523,0.9899,75.16,-0.2381,0.0745,0.3126,1192.9341,0.158193,-422.973025,-422.964924,-422.963979,-423.006024,31.301,-1828.3936810971,-1840.1971253871,-1850.865405896,-1699.5899287391 -gdb_89896,CC1CC2(CN3CC23)O1,4.25097,1.09942,1.0613,2.8764,78.85,-0.2285,0.0759,0.3045,1225.5626,0.170807,-403.088664,-403.080501,-403.079557,-403.121669,31.831,-1888.687255853,-1901.3403473291,-1912.602251352,-1753.1497044161 -gdb_89897,CN1CC2(C1)OC1CC21,4.7268,1.06591,1.0279,0.9273,80.06,-0.2154,0.0803,0.2957,1246.6992,0.170503,-403.075872,-403.067755,-403.066811,-403.108466,31.779,-1880.660160725,-1893.342117615,-1904.604021638,-1744.864703089 -gdb_89898,OC1CC2(C1)CN1CC21,4.65368,0.99951,0.96691,2.2775,78.72,-0.2278,0.0712,0.299,1273.7422,0.171399,-403.082373,-403.074279,-403.073335,-403.115022,32.075,-1884.7395967341,-1897.4359863311,-1908.697890354,-1748.978652093 -gdb_89899,OC1CC2(C1)OC1CC21,3.58209,1.25658,1.15272,1.3674,75.04,-0.23,0.069,0.2989,1120.6993,0.15866,-422.966745,-422.958838,-422.957893,-422.999086,31.58,-1824.4529245771,-1836.378105613,-1847.046386122,-1695.236271297 -gdb_89900,OC1CC2(CC3CC23)C1,4.43576,1.00896,0.97137,1.1616,82.53,-0.2431,0.0776,0.3207,1290.9894,0.18288,-387.045507,-387.037252,-387.036308,-387.078276,33.072,-2010.210021284,-2023.6945621851,-2035.549462213,-1868.147003756 -gdb_89901,OC1CC2(CC3CN23)C1,3.27607,1.38364,1.22193,3.0024,78.64,-0.2412,0.0738,0.315,1086.5814,0.171804,-403.087437,-403.079691,-403.078747,-403.11937,31.677,-1887.9173023101,-1900.8320650391,-1912.093969062,-1751.7070612251 -gdb_89902,OC1CC2(CC3NC23)C1,4.51734,1.00873,0.9697,2.5692,78.92,-0.2276,0.0786,0.3063,1269.2126,0.171562,-403.083644,-403.075561,-403.074617,-403.116266,32.28,-1885.5371606731,-1898.240452869,-1909.502356892,-1749.7592732891 -gdb_89903,OC1CC2(CC3OC23)C1,4.55746,1.01389,0.97551,1.4839,75.17,-0.2466,0.0736,0.3202,1245.8053,0.158662,-422.966912,-422.958856,-422.957912,-422.999639,31.595,-1824.55771858,-1836.3894007751,-1847.058308793,-1695.5832837741 -gdb_89904,CC1CC2(CC12)NC=O,4.31175,0.94818,0.9156,3.6806,81.05,-0.2394,0.029,0.2685,1356.1503,0.170928,-403.148183,-403.139263,-403.138319,-403.182228,33.617,-1926.0359640241,-1938.2140311871,-1949.47593521,-1791.1510219471 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-gdb_90065,CC1CC23CC(C2)C13O,2.57966,1.65878,1.43368,0.8986,83.91,-0.2076,0.0774,0.285,1037.9009,0.182319,-386.969943,-386.961735,-386.960791,-387.001924,33.733,-1962.7929312081,-1976.3069650321,-1988.16186506,-1820.235436588 -gdb_90066,CC1CC23CC(O2)C13C,2.46966,1.75643,1.46431,1.8361,83.68,-0.2239,0.075,0.2989,1030.0733,0.181073,-386.968167,-386.95984,-386.958896,-387.000211,33.884,-1961.6784752241,-1975.1178354771,-1986.972735505,-1819.1605136711 -gdb_90067,CC1CC23CC(O2)C13O,2.56903,1.75198,1.48712,2.0302,76.55,-0.2157,0.0624,0.278,984.4268,0.157504,-422.896016,-422.88797,-422.887025,-422.927804,32.645,-1780.069840516,-1791.9077978011,-1802.57607831,-1650.5061747591 -gdb_90068,CC1CC23CN(C2)C13C,2.53921,1.64635,1.41829,1.9117,87.51,-0.1996,0.0573,0.2568,1065.1367,0.194134,-367.057201,-367.048808,-367.047864,-367.089376,34.309,-2005.2771730351,-2019.5636704381,-2032.011566471,-1856.1038510281 -gdb_90069,CC1OC23CC(C2)C13C,2.5745,1.70816,1.41687,1.6264,83.46,-0.2291,0.0677,0.2969,1040.6147,0.181655,-386.953054,-386.944854,-386.94391,-386.985011,33.609,-1952.1949317071,-1965.713985603,-1977.568885631,-1809.622376871 -gdb_90070,CC1OC23CC(C2)C13O,2.68134,1.708,1.43865,2.7175,76.29,-0.2233,0.0636,0.2869,995.5445,0.157557,-422.883907,-422.875629,-422.874685,-422.916475,32.713,-1772.4713340351,-1784.163709232,-1794.83261725,-1643.3971252981 -gdb_90071,CC1OC23CN(C2)C13C,2.63899,1.69413,1.4189,0.7296,80.2,-0.2172,0.0343,0.2515,1023.4318,0.169556,-402.974277,-402.966007,-402.965063,-403.006382,33.234,-1816.90838387,-1829.494331883,-1840.756235906,-1680.806074333 -gdb_90072,CN1CC23CC(O2)C13C,2.93831,1.66922,1.36934,2.5567,80.99,-0.198,0.0698,0.2678,1022.9189,0.168919,-402.992926,-402.984696,-402.983752,-403.024932,33.085,-1828.610799211,-1841.221847584,-1852.483751607,-1692.446366283 -gdb_90073,OC1CC23CC(C2)C13O,2.59281,1.73502,1.48822,0.7866,76.73,-0.2097,0.0617,0.2713,972.7138,0.158587,-422.895878,-422.887908,-422.886964,-422.927594,32.576,-1779.9832442741,-1791.8688922431,-1802.537800261,-1650.3743978691 -gdb_90074,OC1CC23CC(N2)C13O,2.60298,1.80728,1.52596,2.0527,73.03,-0.2317,0.0715,0.3032,937.875,0.147928,-438.945021,-438.937589,-438.936645,-438.976235,30.903,-1662.2167477171,-1673.550815275,-1683.626727288,-1538.6702657611 -gdb_90075,OC1CC23CC(O2)C13O,2.59924,1.82786,1.53492,1.8214,69.06,-0.2361,0.0572,0.2934,921.5789,0.1347,-458.826657,-458.819167,-458.818222,-458.857948,30.749,-1600.2132109361,-1610.622330228,-1620.104618727,-1483.4526113061 -gdb_90076,CC1CC23CC(C2)CC13,2.958,1.52612,1.35914,0.0849,89.58,-0.2527,0.0858,0.3386,1083.4311,0.208799,-351.112268,-351.104654,-351.10371,-351.143736,32.36,-2188.436382482,-2204.1008896491,-2217.141781687,-2032.442037645 -gdb_90077,CC1CC23CC(C2)OC13,3.04871,1.5716,1.40403,1.5389,82.31,-0.234,0.0812,0.3152,1031.2962,0.184523,-387.026512,-387.019075,-387.018131,-387.057918,31.072,-1998.2904878291,-2012.2883310921,-2024.14323112,-1855.372175534 -gdb_90078,CC1CC23CC(CC12)O3,3.45066,1.42122,1.23851,1.4364,82.77,-0.2336,0.0913,0.3249,1099.5195,0.184156,-387.046442,-387.038982,-387.038038,-387.077862,31.236,-2010.7967421991,-2024.7801527551,-2036.635052783,-1867.8872150301 -gdb_90079,CC1OC23CC(C2)CC13,3.10148,1.54678,1.39177,1.743,81.97,-0.2399,0.0825,0.3225,1036.4323,0.184946,-387.032602,-387.025293,-387.024349,-387.06383,30.845,-2002.112017639,-2016.190182054,-2028.045082082,-1859.082008742 -gdb_90080,CC1OC23CC(C2)OC13,3.19309,1.58832,1.43517,0.5494,74.97,-0.2417,0.061,0.3027,986.4442,0.16035,-422.942349,-422.935171,-422.934227,-422.973558,29.677,-1809.144215013,-1821.5268501101,-1832.195758128,-1679.2172215451 -gdb_90081,CC1OC23CN(C2)CC13,3.22919,1.53884,1.39741,1.434,78.28,-0.2351,0.0765,0.3116,1014.2449,0.173361,-403.057563,-403.050355,-403.04941,-403.088758,30.033,-1869.1710984441,-1882.423461015,-1893.684737529,-1732.497755717 -gdb_90082,CN1CC23CC(CC12)O3,3.56046,1.47686,1.28441,2.0899,80.18,-0.2098,0.0906,0.3003,1055.1009,0.172209,-403.073204,-403.065885,-403.064941,-403.10451,30.235,-1878.985966713,-1892.168675785,-1903.430579808,-1742.382277485 -gdb_90083,OC1CC23CC(C2)CC13,3.00826,1.55676,1.39367,1.5954,82.25,-0.2509,0.0719,0.3229,1024.2098,0.185066,-387.037867,-387.030471,-387.029527,-387.069197,31.211,-2005.4158525241,-2019.4394236561,-2031.294323684,-1862.449849545 -gdb_90084,OC1CC23CC(C2)OC13,3.08897,1.64251,1.47015,2.6448,75.36,-0.235,0.0668,0.3018,962.5167,0.160809,-422.951251,-422.944139,-422.943194,-422.982278,29.792,-1814.7303001311,-1827.1543508221,-1837.822631331,-1684.689100025 -gdb_90085,OC1CC23CC(CC12)O3,3.50057,1.43983,1.25215,0.436,75.38,-0.234,0.074,0.308,1040.9747,0.160574,-422.970834,-422.963619,-422.962675,-423.002048,30.084,-1827.0188088781,-1839.378226142,-1850.04713416,-1697.094952955 -gdb_90086,CC1C2CC11CC(O)C21,2.68054,1.49665,1.30777,1.5262,84.43,-0.2271,0.0644,0.2915,1092.674,0.182571,-386.965214,-386.956984,-386.95604,-386.997369,33.389,-1959.8254411471,-1973.3256697731,-1985.180569801,-1817.3771330931 -gdb_90087,CC1C2CC11CN(C)C21,3.3856,1.2678,1.17773,0.6588,89.31,-0.205,0.0762,0.2812,1190.0443,0.194197,-367.076302,-367.067995,-367.06705,-367.10855,33.606,-2017.2632224441,-2031.6036856211,-2044.050954145,-1868.1357085941 -gdb_90088,CC1C2OC11CC(O)C21,2.80301,1.50446,1.32143,2.8329,76.79,-0.2228,0.049,0.2717,1049.7758,0.157395,-422.870929,-422.862739,-422.861795,-422.903,32.764,-1764.3275222331,-1776.075118222,-1786.74402624,-1634.9414415231 -gdb_90089,CC1C2OC11CN(C)C21,3.59743,1.25855,1.1786,1.7438,81.79,-0.219,0.0456,0.2646,1155.8173,0.169019,-402.977351,-402.96905,-402.968106,-403.009594,32.99,-1818.8373465361,-1831.40384177,-1842.665745793,-1682.821633241 -gdb_90090,CC1CC23CC(C12)N3C,3.86536,1.21954,1.14826,1.187,89.32,-0.212,0.071,0.283,1195.3357,0.193765,-367.059337,-367.050895,-367.049951,-367.091679,34.204,-2006.6175322591,-2020.8732817211,-2033.321177754,-1857.5490042551 -gdb_90091,CC1CC23CC(C2C)C13,2.66132,1.43166,1.25954,0.3458,91.63,-0.2275,0.0794,0.3069,1163.1382,0.206266,-351.038453,-351.029948,-351.029004,-351.070919,34.591,-2142.116805647,-2157.2222022951,-2170.263094333,-1986.7487147921 -gdb_90092,CC1CC23CC(C2C)N13,2.68954,1.47507,1.29294,1.2834,88.52,-0.2008,0.0813,0.282,1128.8172,0.193808,-367.078012,-367.069521,-367.068577,-367.110465,34.318,-2018.3362628341,-2032.5612643551,-2045.009160388,-1869.337388329 -gdb_90093,CC1CC23CC(C2O)C13,2.73904,1.44086,1.27589,1.5351,84.08,-0.2369,0.0683,0.3053,1109.7122,0.182719,-386.966372,-386.958146,-386.957202,-386.99855,33.415,-1960.552096569,-1974.0548352311,-1985.909735259,-1818.1182212221 -gdb_90094,CC1CC23CC(C2O)N13,2.81047,1.47502,1.31658,1.7987,81.4,-0.205,0.0688,0.2738,1073.5462,0.170189,-403.006299,-402.998085,-402.997141,-403.038436,33.116,-1837.0024770681,-1849.6235655851,-1860.885469608,-1700.9202478191 -gdb_90095,CC1CC23CN(C2C)C13,2.72705,1.44026,1.27302,1.9501,88.02,-0.2031,0.057,0.2601,1138.6253,0.194286,-367.057944,-367.049453,-367.048509,-367.090441,34.155,-2005.7434122221,-2019.9684137431,-2032.416309776,-1856.7721481131 -gdb_90096,CC1CC23OC(C2C)C13,2.78465,1.43727,1.27083,2.3179,83.92,-0.2218,0.0589,0.2807,1120.4792,0.181129,-386.945045,-386.936569,-386.935625,-386.977449,33.972,-1947.169212126,-1960.5150735381,-1972.369973566,-1804.877153813 -gdb_90097,CC1CC23OC(C2O)C13,2.89714,1.44341,1.29192,2.4451,76.54,-0.2382,0.0488,0.2869,1065.3649,0.158277,-422.87525,-422.867345,-422.866401,-422.907143,32.058,-1767.0389886221,-1778.965424676,-1789.634332694,-1637.54121131 -gdb_90098,CC1N2CC11CC(O)C21,2.74984,1.50351,1.31959,3.1183,80.89,-0.2041,0.0459,0.2499,1069.7966,0.170462,-402.983405,-402.975151,-402.974207,-403.015637,33.023,-1822.636286022,-1835.232274179,-1846.494178202,-1686.6136701281 -gdb_90099,CC1OC23CC(C2C)C13,2.78101,1.47324,1.27576,1.4793,83.87,-0.2373,0.0637,0.301,1114.1564,0.182104,-386.954279,-386.946007,-386.945063,-386.986547,33.301,-1952.963630232,-1966.43750348,-1978.292403508,-1810.586230695 -gdb_90100,CC1OC23CC(C2O)C13,2.92389,1.46836,1.29727,2.7771,76.51,-0.2394,0.0612,0.3007,1060.1963,0.158562,-422.88097,-422.873016,-422.872072,-422.912873,32.051,-1770.6283401021,-1782.524028215,-1793.192936233,-1641.1368378801 -gdb_90101,CC1OC23CN(C2C)C13,2.86225,1.47315,1.28135,0.4875,80.66,-0.2221,0.0332,0.2553,1093.3448,0.169834,-402.975067,-402.966742,-402.965798,-403.007462,32.99,-1817.4041159801,-1829.955550998,-1841.217455021,-1681.483784053 -gdb_90102,CN1CC23CC(C12)N3C,4.24891,1.1767,1.1327,0.5339,86.75,-0.2129,0.0624,0.2752,1195.0015,0.181785,-383.094069,-383.085825,-383.084881,-383.126213,33.174,-1879.808003503,-1893.2988194941,-1905.153719522,-1736.992602684 -gdb_90103,CN1CC23CC(C2O)C13,3.54465,1.27555,1.19239,1.0094,81.69,-0.2076,0.0748,0.2824,1131.5815,0.170775,-403.004102,-402.996081,-402.995137,-403.036049,32.362,-1835.623839795,-1848.3660375491,-1859.627941572,-1699.422383836 -gdb_90104,CN1CC23NC(C2O)C13,3.65202,1.26511,1.18816,3.0099,78.22,-0.2187,0.0507,0.2694,1116.0269,0.159345,-419.034518,-419.026783,-419.025839,-419.066258,31.384,-1706.105982195,-1718.1384672701,-1728.807375288,-1576.15200584 -gdb_90105,CN1CC23OC(C2O)C13,3.73751,1.26333,1.19331,2.3341,74.2,-0.2282,0.0335,0.2616,1099.3642,0.1461,-438.905932,-438.898165,-438.89722,-438.937724,31.144,-1637.6880484161,-1648.811900459,-1658.887184963,-1514.504266662 -gdb_90106,OC1CC23CC(C2O)C13,2.80181,1.50106,1.33525,1.3159,77.01,-0.2316,0.0632,0.2948,1035.9908,0.159149,-422.893827,-422.885918,-422.884973,-422.925615,32.126,-1778.6962233151,-1790.6201493331,-1801.288429842,-1649.1325575581 -gdb_90107,OC1CC23NC(C2O)C13,2.87109,1.50595,1.33739,3.421,73.44,-0.2259,0.0514,0.2773,1014.0251,0.14779,-438.926814,-438.919236,-438.918291,-438.958333,31.063,-1650.791691354,-1662.0341425981,-1672.109427102,-1527.436599643 -gdb_90108,OC1CC23OC(C2O)C13,2.91548,1.51581,1.34717,3.1479,69.48,-0.2389,0.0421,0.281,993.7379,0.134548,-458.800994,-458.793396,-458.792451,-458.832535,30.816,-1584.1094474691,-1594.450795789,-1603.933084288,-1467.5057250891 -gdb_90109,CC1CC23CC(C=C2)C13,2.9501,1.6639,1.47348,0.2407,87.94,-0.2115,0.0112,0.2227,1007.8502,0.183751,-349.846791,-349.839374,-349.83843,-349.877961,31.593,-2022.189795603,-2036.2008165551,-2048.055716583,-1879.3794148561 -gdb_90110,CC1CC23OC(C=C2)C13,3.05372,1.67142,1.4735,2.1389,79.87,-0.2259,-0.0095,0.2165,971.2251,0.15911,-385.7521,-385.744769,-385.743825,-385.783244,30.681,-1826.437108035,-1838.7243617641,-1849.393269782,-1696.7253501541 -gdb_90111,CC1OC23CC(C=C2)C13,3.11815,1.67078,1.49597,1.6721,80.28,-0.2227,0.0027,0.2254,966.1895,0.159633,-385.758898,-385.751716,-385.750772,-385.789886,30.297,-1830.702914217,-1843.083666787,-1853.752574805,-1700.893264932 -gdb_90112,CN1CC23NC(C=C2)C13,3.46993,1.4421,1.4204,1.8642,82.47,-0.2137,0.0059,0.2196,1016.7606,0.159793,-381.907078,-381.899806,-381.898862,-381.938255,30.238,-1762.812087998,-1775.135737249,-1785.804645267,-1632.760847748 -gdb_90113,CN1CC23OC(C=C2)C13,3.53743,1.44712,1.42861,1.7879,78.33,-0.2258,-0.0067,0.2191,998.2648,0.146933,-401.78359,-401.776373,-401.775429,-401.814743,29.763,-1697.593195101,-1709.062804603,-1719.138716616,-1574.264458768 -gdb_90114,OC1CC23CC(C=C2)C13,3.00047,1.73201,1.521,1.7442,80.73,-0.2219,-0.0046,0.2173,943.9501,0.160406,-385.775093,-385.768125,-385.767181,-385.805823,30.074,-1840.8654224721,-1853.3804619681,-1864.049369986,-1710.893875865 -gdb_90115,OC1CC23OC(C=C2)C13,3.11515,1.74417,1.52338,2.6993,72.95,-0.2249,-0.0048,0.2201,909.2873,0.135311,-421.67508,-421.668019,-421.667075,-421.705984,29.461,-1641.773132006,-1652.4520801681,-1661.934996176,-1525.025710065 -gdb_90116,CC1CC23CC(CC2)C13,2.79022,1.56254,1.40046,0.2016,90.33,-0.2268,0.0748,0.3015,1076.0794,0.208555,-351.071855,-351.064169,-351.063225,-351.103393,32.604,-2163.0768612651,-2178.6961877841,-2191.737079822,-2007.126442058 -gdb_90117,CC1CC23CC(CO2)C13,2.92259,1.68295,1.49059,1.4658,83.17,-0.2193,0.0745,0.2937,999.7416,0.184145,-387.001757,-386.994373,-386.993429,-387.032939,31.201,-1982.7565025341,-1996.7876037741,-2008.642503802,-1839.6976282231 -gdb_90118,CC1CC23CC(OC2)C13,2.91261,1.57534,1.40887,1.7143,83.18,-0.2285,0.0659,0.2944,1035.2235,0.184302,-386.99009,-386.982573,-386.981629,-387.02164,31.191,-1975.4353550311,-1989.3829975741,-2001.237897602,-1832.6074040321 -gdb_90119,CC1CC23CCC(O2)C13,3.47054,1.52184,1.33342,1.6073,82.07,-0.2388,0.083,0.3218,1049.5539,0.184322,-387.042738,-387.03526,-387.034316,-387.074106,31.179,-2008.472448863,-2022.4445642571,-2034.299464285,-1865.530291226 -gdb_90120,CC1OC23CC(CC2)C13,2.96668,1.55521,1.41728,1.7225,82.8,-0.2336,0.057,0.2906,1036.3103,0.184209,-386.984084,-386.97657,-386.975626,-387.015538,31.428,-1971.666535977,-1985.616061047,-1997.470961075,-1828.778344114 -gdb_90121,CC1OC23CC(OC2)C13,3.11852,1.55687,1.41703,1.1163,75.93,-0.2372,0.0422,0.2794,998.7907,0.159914,-422.900408,-422.893101,-422.892157,-422.931769,30.021,-1782.8258600441,-1795.12754648,-1805.796454498,-1652.994247944 -gdb_90122,CC1OC23CN(CC2)C13,3.0582,1.56139,1.43178,0.889,79.31,-0.2198,0.0338,0.2537,1011.7803,0.172174,-403.001606,-402.994118,-402.993174,-403.033069,30.948,-1834.057577331,-1847.134237382,-1858.396141405,-1697.552407016 -gdb_90123,CN1CC23CC(CO2)C13,3.33823,1.45651,1.41693,2.0442,81.1,-0.2048,0.0691,0.2739,1033.7418,0.17181,-403.030151,-403.022813,-403.021868,-403.061438,30.373,-1851.969821736,-1865.140608137,-1876.401884651,-1715.354209837 -gdb_90124,CN1CC23CCC(O2)C13,3.69742,1.40191,1.30596,2.2574,79.74,-0.207,0.0823,0.2893,1065.5824,0.172128,-403.07005,-403.062645,-403.061701,-403.101454,30.347,-1877.006803327,-1890.135546625,-1901.397450648,-1740.464609981 -gdb_90125,OC1CC23CC(CC2)C13,2.84239,1.64375,1.45569,1.3868,83.32,-0.2255,0.0654,0.2909,1006.3723,0.184852,-386.999794,-386.992408,-386.991464,-387.031011,31.343,-1981.5247023671,-1995.5545485891,-2007.409448617,-1838.487790871 -gdb_90126,OC1CC23CC(CO2)C13,2.9904,1.75531,1.53668,2.3374,75.71,-0.2296,0.0681,0.2977,935.6409,0.161254,-422.932115,-422.92532,-422.924375,-422.962786,29.239,-1802.7222879071,-1815.3452589511,-1826.01353946,-1672.457694597 -gdb_90127,OC1CC23CC(OC2)C13,2.98093,1.64806,1.45668,2.9658,76.23,-0.2251,0.0578,0.2829,968.4458,0.160591,-422.91696,-422.909807,-422.908863,-422.948034,29.928,-1793.2123890121,-1805.610711834,-1816.279619852,-1663.2006818291 -gdb_90128,OC1CC23CCC(O2)C13,3.52655,1.57692,1.37489,2.4827,74.56,-0.2492,0.0735,0.3227,982.8022,0.161391,-422.971533,-422.964644,-422.9637,-423.002359,29.29,-1827.4574376691,-1840.0214228671,-1850.690330885,-1697.290108254 -gdb_90129,CC1CC23CC12C=CC3,3.29071,1.4609,1.31204,0.296,86.96,-0.2143,0.0208,0.2351,1078.4269,0.184181,-349.929424,-349.921694,-349.92075,-349.961031,31.962,-2074.0427468,-2087.8573574351,-2099.712257463,-1931.5065874861 -gdb_90130,CC1CC23CC12N=CO3,3.4641,1.52956,1.40166,1.3025,74.22,-0.2236,0.0091,0.2327,987.1521,0.148659,-401.908059,-401.900757,-401.899813,-401.939367,29.484,-1775.698612822,-1787.1148840591,-1797.190796072,-1652.4671403841 -gdb_90131,CC1CC23CC=CC12N3,2.73833,1.68865,1.45317,1.5628,82.83,-0.2199,0.0148,0.2347,1008.8534,0.172721,-365.96934,-365.961784,-365.96084,-366.000866,31.089,-1950.4862247,-1963.5208416481,-1974.782745671,-1814.276611124 -gdb_90132,CC1CC23CC=CC12O3,2.85003,1.65838,1.42693,2.0373,79.07,-0.2278,0.0019,0.2297,1003.2468,0.159728,-385.850745,-385.843227,-385.842283,-385.882288,30.594,-1888.3377333401,-1900.5076428861,-1911.176550904,-1758.8763515501 -gdb_90133,CC1OC23CC12C=CC3,3.39335,1.507,1.37606,1.4246,79.47,-0.2225,0.0108,0.2333,1020.1437,0.160002,-385.846234,-385.838752,-385.837808,-385.877642,30.534,-1885.507040241,-1897.699540111,-1908.368448129,-1755.960944736 -gdb_90134,OC1CC23CC12C=CC3,3.35789,1.48553,1.33038,1.5329,79.8,-0.2167,0.0192,0.2359,1021.1822,0.160672,-385.854996,-385.84753,-385.846585,-385.88644,30.693,-1891.0052740991,-1903.207814113,-1913.876094622,-1761.4817689181 -gdb_90135,OC1CC23CC12N=CO3,3.56497,1.5475,1.41998,0.0905,67.13,-0.2284,0.0046,0.2331,931.2649,0.125149,-437.834109,-437.827079,-437.826135,-437.865248,28.184,-1592.9610894231,-1602.7703101111,-1611.660230114,-1482.738506064 -gdb_90136,OC1CC23CC=CC12N3,2.80235,1.7128,1.46969,2.3258,76.06,-0.2188,0.0162,0.2349,960.3118,0.149006,-401.891089,-401.883745,-401.882801,-401.922476,29.918,-1765.0497850921,-1776.439700951,-1786.515612964,-1641.867885865 -gdb_90137,OC1CC23CC=CC12O3,2.92003,1.67916,1.44114,1.956,72.25,-0.2286,0.0026,0.2311,954.789,0.136041,-421.772476,-421.765159,-421.764215,-421.803899,29.442,-1702.8899985701,-1713.4083044281,-1722.891220436,-1586.4682538001 -gdb_90138,CC1CC23CC12CC=C3,3.26166,1.47323,1.31721,0.3313,86.81,-0.213,0.0204,0.2334,1073.6179,0.184165,-349.929442,-349.921718,-349.920774,-349.961045,31.963,-2074.054041962,-2087.8724176511,-2099.727317679,-1931.5153726121 -gdb_90139,CC1CC23CC12OC=N3,3.40157,1.54707,1.40596,1.4516,74.22,-0.2235,0.0088,0.2323,985.5988,0.148675,-401.908394,-401.901095,-401.900151,-401.939722,29.463,-1775.9088283371,-1787.3269821011,-1797.402894114,-1652.6899060791 -gdb_90140,CC1CC23NC12CC=C3,3.40859,1.48175,1.30848,1.7261,83.42,-0.2065,0.0066,0.2131,1055.4336,0.172695,-365.969148,-365.961535,-365.96059,-366.000683,31.259,-1950.365742972,-1963.3645919071,-1974.625868421,-1814.161776977 -gdb_90141,CC1CC23OC12CC=C3,3.5102,1.49302,1.30283,1.9981,79.54,-0.228,0.0028,0.2308,1040.8873,0.159697,-385.851852,-385.844297,-385.843353,-385.883386,30.659,-1889.0323858031,-1901.179077516,-1911.847985534,-1759.565356432 -gdb_90142,CC1OC23CC12CC=C3,3.36003,1.5178,1.38057,1.8292,79.25,-0.2198,0.008,0.2279,1016.7664,0.159931,-385.845911,-385.838439,-385.837494,-385.877319,30.518,-1885.3043548341,-1897.503129794,-1908.171410303,-1755.758259329 -gdb_90143,OC1CC23CC12CC=C3,3.3278,1.49821,1.33547,1.3662,79.77,-0.2164,0.0177,0.2341,1016.9243,0.160672,-385.855219,-385.847766,-385.846822,-385.88665,30.672,-1891.145208606,-1903.355906237,-1914.024814255,-1761.613545808 -gdb_90144,OC1CC23CC12OC=N3,3.48838,1.56351,1.42175,1.5874,67.19,-0.2289,0.0038,0.2327,931.2269,0.125136,-437.833975,-437.826932,-437.825987,-437.865169,28.186,-1592.8770032171,-1602.6780662881,-1611.567358782,-1482.688932853 -gdb_90145,OC1CC23NC12CC=C3,3.50038,1.49863,1.32386,2.6911,75.77,-0.2194,-0.0004,0.219,999.146,0.149706,-401.89748,-401.890333,-401.889389,-401.92867,29.539,-1769.060195111,-1780.5737302431,-1790.649642256,-1645.7546766111 -gdb_90146,OC1CC23OC12CC=C3,3.59355,1.50854,1.31574,2.1294,72.04,-0.2389,-0.0045,0.2344,986.4478,0.136572,-421.778583,-421.771448,-421.770504,-421.809835,29.044,-1706.7221960331,-1717.3547085291,-1726.837624537,-1590.1931472241 -gdb_90147,CC1CC23CC12CCC3,3.17348,1.39522,1.23788,0.4373,88.58,-0.2193,0.0827,0.3019,1147.5277,0.20813,-351.139919,-351.131827,-351.130883,-351.171878,33.515,-2205.7876338411,-2221.1521917061,-2234.193083744,-2050.1013959231 -gdb_90148,CC1CC23CC12CCO3,3.3005,1.42116,1.28407,1.36,81.13,-0.21,0.0814,0.2914,1090.5516,0.183861,-387.053257,-387.045339,-387.044395,-387.085159,32.148,-2015.073216034,-2028.7692274681,-2040.624127496,-1872.466148203 -gdb_90149,CC1CC23CC12COC3,3.31002,1.4076,1.26534,1.5485,81.43,-0.2304,0.0794,0.3099,1093.5977,0.184315,-387.058616,-387.050764,-387.04982,-387.09046,31.788,-2018.436036765,-2032.1734637931,-2044.028363821,-1875.7925734121 -gdb_90150,CC1CC23CC12OCC3,3.18861,1.45897,1.29575,1.2379,81.21,-0.2108,0.0798,0.2907,1086.5167,0.1838,-387.053889,-387.045943,-387.044999,-387.085845,32.179,-2015.4698017221,-2029.1482429041,-2041.003142932,-1872.8966193771 -gdb_90151,CC1CC23CC12OCO3,3.19531,1.49886,1.39185,1.2457,73.71,-0.2247,0.0722,0.2969,1019.1793,0.159347,-422.969564,-422.961825,-422.960881,-423.001425,30.779,-1826.2218724481,-1838.2524749961,-1848.921383014,-1696.7040148481 -gdb_90152,CC1CC23CCCC12N3,2.74593,1.55951,1.35589,1.5038,84.92,-0.222,0.0829,0.305,1081.2007,0.196867,-367.18402,-367.176137,-367.175193,-367.215836,32.596,-2084.857236906,-2099.4637638991,-2111.911659932,-1935.4586391681 -gdb_90153,CC1CC23CCCC12O3,2.85056,1.54294,1.33595,2.0084,81.28,-0.2383,0.0856,0.3239,1073.8029,0.183756,-387.067538,-387.059621,-387.058677,-387.099493,32.15,-2024.0346720631,-2037.7313110061,-2049.586211034,-1881.4608622091 -gdb_90154,CC1CC23COCC12N3,2.7908,1.59621,1.38906,3.035,77.84,-0.2325,0.0756,0.3081,1028.9328,0.172849,-403.09776,-403.090067,-403.089123,-403.12956,30.934,-1894.3950777171,-1907.343098423,-1918.605002446,-1758.1013779351 -gdb_90155,CC1CC23COCC12O3,2.90167,1.57493,1.36774,2.6796,74.19,-0.2459,0.0697,0.3157,1021.8111,0.159792,-422.979093,-422.971402,-422.970458,-423.010961,30.44,-1832.201405709,-1844.2621286891,-1854.9310367071,-1702.6879406721 -gdb_90156,CC1OC23CC12CCC3,3.29678,1.43222,1.29133,1.7064,81.17,-0.2202,0.0739,0.2942,1089.2518,0.183926,-387.057797,-387.049961,-387.049017,-387.089546,32.103,-2017.922106894,-2031.669574066,-2043.524474094,-1875.219030186 -gdb_90157,CC1OC23CC12COC3,3.4405,1.44544,1.3202,1.3891,74.11,-0.2334,0.0569,0.2902,1036.3319,0.160105,-422.974378,-422.966786,-422.965842,-423.006013,30.367,-1829.2427007741,-1841.3655471451,-1852.034455163,-1699.58302614 -gdb_90158,CC1OC23CC12OCC3,3.1148,1.52091,1.40894,0.7341,73.98,-0.2255,0.056,0.2815,1017.8518,0.1593,-422.968768,-422.961,-422.960056,-423.000707,30.846,-1825.7223752841,-1837.734780071,-1848.403688089,-1696.253463386 -gdb_90159,CN1CC23CC12CCO3,3.36558,1.47989,1.34019,1.2296,78.33,-0.2099,0.0741,0.284,1044.7284,0.171925,-403.082958,-403.075148,-403.074204,-403.114784,31.299,-1885.1066894991,-1897.9812916521,-1909.243195675,-1748.829304951 -gdb_90160,CN1CC23CC12COC3,3.37792,1.46762,1.32153,1.6175,78.5,-0.2157,0.0668,0.2825,1046.9279,0.172456,-403.088565,-403.080838,-403.079894,-403.1203,30.927,-1888.6251324621,-1901.5518178621,-1912.813721885,-1752.290644595 -gdb_90161,OC1CC23CC12CCC3,3.22991,1.41794,1.25396,1.4986,81.48,-0.2226,0.0767,0.2993,1089.4921,0.184602,-387.065618,-387.057774,-387.056829,-387.097443,32.262,-2022.829854783,-2036.572301883,-2048.426574402,-1880.1744687591 -gdb_90162,OC1CC23CC12CCO3,3.36188,1.4461,1.30176,1.2647,74.1,-0.2126,0.0738,0.2863,1032.3593,0.160386,-422.978448,-422.970806,-422.969862,-423.010182,30.844,-1831.7966624041,-1843.8881333251,-1854.557041343,-1702.1991111611 -gdb_90163,OC1CC23CC12COC3,3.36672,1.43121,1.28212,2.3238,74.43,-0.2332,0.0689,0.3021,1035.9673,0.160805,-422.983715,-422.976122,-422.975177,-423.015411,30.511,-1835.1017523071,-1847.2239711691,-1857.892251678,-1705.4803557221 -gdb_90164,OC1CC23CC12OCC3,3.24199,1.48263,1.31215,2.3242,74.1,-0.214,0.0723,0.2863,1030.2072,0.16021,-422.978326,-422.970619,-422.969675,-423.010159,30.949,-1831.7201063061,-1843.7707891421,-1854.43969716,-1702.184678454 -gdb_90165,OC1CC23CC12OCO3,3.38605,1.50494,1.36141,1.4235,66.81,-0.2162,0.0683,0.2845,975.7885,0.135701,-458.892031,-458.884447,-458.883503,-458.923905,29.664,-1641.2359843021,-1651.5861177481,-1661.069033756,-1524.8412224191 -gdb_90166,OC1CC23CCCC12N3,2.78054,1.60056,1.38417,2.2265,78.12,-0.2212,0.0709,0.2921,1025.1619,0.173032,-403.107453,-403.09973,-403.098785,-403.139213,31.517,-1900.4775224541,-1913.4067178901,-1924.667994404,-1764.158722312 -gdb_90167,OC1CC23CCCC12O3,2.89279,1.57764,1.35948,1.9,74.45,-0.2385,0.0689,0.3074,1018.9561,0.160152,-422.990392,-422.982687,-422.981743,-423.022211,30.963,-1839.2916299001,-1851.3435677541,-1862.012475772,-1709.7474169221 -gdb_90168,OC1CC23COCC12N3,2.83583,1.63829,1.41782,3.9534,71,-0.2316,0.0624,0.2939,973.3117,0.149082,-439.0206,-439.013081,-439.012137,-439.05231,29.829,-1709.6432504281,-1720.9227247031,-1730.998636716,-1586.408012936 -gdb_90169,OC1CC23COCC12O3,2.94828,1.61332,1.39386,3.2208,67.36,-0.2465,0.059,0.3055,966.6725,0.136123,-458.901459,-458.893969,-458.893025,-458.933209,29.283,-1647.1521391541,-1657.5612584461,-1667.0441744541,-1530.679566155 -gdb_90170,CC1CC23CC2(C1)OC3,3.32222,1.32706,1.27466,1.7781,80.9,-0.2168,0.0679,0.2847,1113.0827,0.183577,-387.04886,-387.040946,-387.040002,-387.08095,32.152,-2012.3140589611,-2026.0125804311,-2037.867480459,-1869.824962822 -gdb_90171,CC1CC23CC2(CC3)C1,3.24626,1.29955,1.23673,0.4773,88.52,-0.2135,0.0791,0.2927,1168.8006,0.207571,-351.13543,-351.127238,-351.126293,-351.167783,33.68,-2202.97074594,-2218.2725529051,-2231.312817434,-2047.531746568 -gdb_90172,CC1CC23CC2(CC3)O1,3.37937,1.37298,1.30895,1.3839,81.49,-0.2168,0.0792,0.296,1096.2305,0.183423,-387.056838,-387.048908,-387.047964,-387.088984,32.249,-2017.3203257631,-2031.0088070891,-2042.863707117,-1874.8663701281 -gdb_90173,CC1CC23CC2(CO3)O1,3.47184,1.39499,1.34497,1.2012,74,-0.2251,0.054,0.2791,1043.8027,0.159334,-422.967555,-422.959895,-422.958951,-422.999452,30.746,-1824.9612068671,-1837.0413826261,-1847.7102906441,-1695.4659395911 -gdb_90174,CC1CC23CCC2(C1)N3,3.41661,1.29496,1.21232,2.0164,85.12,-0.2107,0.075,0.2857,1156.2972,0.196708,-367.179166,-367.171225,-367.17028,-367.211079,32.735,-2081.8113082201,-2096.3814396911,-2108.828708215,-1932.4735788551 -gdb_90175,CC1CC23CCC2(C1)O3,3.5787,1.29897,1.19697,1.9566,81.73,-0.2387,0.0873,0.326,1144.9341,0.183724,-387.066533,-387.058639,-387.057695,-387.098443,32.171,-2023.4040255181,-2037.1150971681,-2048.969997196,-1880.801977759 -gdb_90176,CC1OC23CC2(CC3)O1,3.48269,1.44586,1.39431,0.8682,74.28,-0.2228,0.0752,0.2981,1026.2894,0.15903,-422.977755,-422.970065,-422.969121,-423.009601,30.915,-1831.3617986671,-1843.423149156,-1854.092057174,-1701.8345284321 -gdb_90177,OC1CC23CC2(C1)OC3,3.42949,1.44208,1.37231,1.8117,73.74,-0.2206,0.0612,0.2818,1006.4755,0.160577,-422.976425,-422.968998,-422.968054,-423.007788,30.531,-1830.5272116971,-1842.7535970531,-1853.422505071,-1700.6968546151 -gdb_90178,OC1CC23CC2(CC3)C1,3.3562,1.41151,1.32721,1.5775,81.38,-0.2189,0.0714,0.2903,1062.4315,0.184733,-387.063538,-387.055853,-387.054909,-387.095079,32.022,-2021.524636063,-2035.3668570941,-2047.221757122,-1878.691037483 -gdb_90179,OC1CC23CCC2(C1)N3,3.44865,1.30804,1.22555,1.8515,77.97,-0.2134,0.0653,0.2787,1098.9354,0.173053,-403.101696,-403.09397,-403.093026,-403.133492,31.604,-1896.8649531411,-1909.7922660501,-1921.054170073,-1760.568743323 -gdb_90180,OC1CC23CCC2(C1)O3,3.61338,1.31176,1.2097,1.3848,74.51,-0.2404,0.0687,0.309,1087.2599,0.160069,-422.98973,-422.982029,-422.981084,-423.021563,31.062,-1838.8762189421,-1850.930666832,-1861.598947341,-1709.3407910901 -gdb_90181,CC1CC23CC4C2C1C34,3.92893,1.48933,1.34208,0.2377,86.43,-0.2641,0.0937,0.3578,1038.9315,0.184855,-349.880256,-349.873247,-349.872303,-349.911238,29.804,-2043.189384288,-2057.4564289121,-2069.31132894,-1900.2610318491 -gdb_90182,CC1CC23CC4C2C1N34,4.03056,1.52036,1.36859,1.5754,82.7,-0.2266,0.0865,0.3131,1010.0335,0.17308,-365.920499,-365.913563,-365.912619,-365.951444,29.152,-1919.8380576311,-1933.2617301591,-1944.523634182,-1783.2638613261 -gdb_90183,CC1CC23CC4C2N1C34,4.01312,1.54629,1.38322,1.4163,82.58,-0.2152,0.0858,0.301,1001.0434,0.173061,-365.910885,-365.903998,-365.903054,-365.941717,29.148,-1913.8051861051,-1927.2596065741,-1938.521510597,-1777.1600812831 -gdb_90184,CC1CC23CN4C2C1C34,4.02427,1.49781,1.34994,2.0769,82.35,-0.22,0.0812,0.3011,1016.5429,0.173021,-365.907072,-365.900137,-365.899193,-365.938038,29.161,-1911.4124942881,-1924.836794325,-1936.098698348,-1774.8514756721 -gdb_90185,CC1CC23NC4C2N1C34,4.04804,1.56064,1.39643,1.4329,78.67,-0.2147,0.0616,0.2763,975.3356,0.161461,-381.938021,-381.931244,-381.9303,-381.968781,28.554,-1782.229098985,-1794.8633651911,-1805.532273209,-1651.916187482 -gdb_90186,CC1CC23OC4C2C1C34,3.98412,1.51983,1.36717,2.209,78.04,-0.2281,0.0759,0.3039,989.5848,0.160295,-385.785144,-385.778293,-385.777349,-385.816024,28.829,-1847.1725154311,-1859.7609734801,-1870.429881498,-1717.2950951741 -gdb_90187,CC1CC23OC4C2N1C34,4.07088,1.57228,1.40517,1.389,74.42,-0.2273,0.0541,0.2814,954.4257,0.148265,-401.811181,-401.804435,-401.803491,-401.84193,28.228,-1714.90679592,-1726.6719621611,-1736.747874174,-1591.324545951 -gdb_90188,CC1OC23CC4C2C1C34,4.03807,1.56772,1.41272,1.2947,78.85,-0.2281,0.0916,0.3197,975.5237,0.1604,-385.796366,-385.789581,-385.788637,-385.827131,28.638,-1854.214421429,-1866.844295072,-1877.51320309,-1724.264837637 -gdb_90189,CC1OC23CN4C2C1C34,4.15328,1.56931,1.418,1.2008,75.03,-0.2377,0.0775,0.3152,955.1337,0.148535,-401.823628,-401.816915,-401.815971,-401.854383,27.96,-1722.717400443,-1734.503274481,-1744.579186494,-1599.138915528 -gdb_90190,CN1CC23CN4C2C1C34,4.28877,1.53114,1.37329,1.8268,79.46,-0.2109,0.0799,0.2908,982.634,0.161234,-381.934293,-381.927482,-381.926537,-381.965145,28.329,-1779.889745433,-1792.502676333,-1803.170956842,-1649.634564758 -gdb_90191,CN1CC23OC4C2C1C34,4.23032,1.55694,1.39379,1.8434,75.13,-0.2127,0.0698,0.2826,954.8535,0.148524,-401.812007,-401.80528,-401.804335,-401.84278,27.997,-1715.425118354,-1727.202207266,-1737.27749177,-1591.857928601 -gdb_90192,OC1CC23CC4C2C1C34,3.97907,1.52107,1.3697,1.3904,79.31,-0.2583,0.076,0.3343,980.4308,0.16136,-385.804496,-385.797755,-385.796811,-385.835296,28.544,-1859.316069599,-1871.9735536381,-1882.642461656,-1729.388448622 -gdb_90193,OC1CC23CC4C2C1N34,4.08209,1.55317,1.39679,1.5151,75.58,-0.2297,0.0661,0.2959,952.0788,0.149556,-401.843732,-401.837056,-401.836112,-401.874494,27.919,-1735.3328413791,-1747.1419332501,-1757.217845263,-1611.7587490271 -gdb_90194,OC1CC23CN4C2C1C34,4.07059,1.53253,1.38065,3.0285,75.31,-0.2218,0.0687,0.2905,957.3749,0.149514,-401.831028,-401.824369,-401.823425,-401.861795,27.889,-1727.3609670431,-1739.1807265671,-1749.25663858,-1603.790012236 -gdb_90195,OC1CC23OC4C2C1C34,4.03836,1.55267,1.3956,2.272,71.06,-0.2304,0.0653,0.2957,931.7004,0.136784,-421.70908,-421.702515,-421.701571,-421.739752,27.544,-1663.108438006,-1674.0986306321,-1683.58154664,-1546.215433977 -gdb_90196,CC1CC23CC4C2CC134,2.93316,1.69111,1.51434,0.4326,87.41,-0.2115,0.0708,0.2824,998.6301,0.183055,-349.817291,-349.809837,-349.808893,-349.848543,31.297,-2003.6782801031,-2017.6660832221,-2029.52098325,-1860.9193550941 -gdb_90197,CC1CC23CC4C2OC134,2.952,1.73482,1.54715,1.8598,79.31,-0.2105,0.0584,0.269,955.4986,0.158729,-385.734883,-385.727586,-385.726642,-385.766101,30.114,-1815.6332855821,-1827.9418746171,-1838.610782635,-1685.9679633671 -gdb_90198,CC1CC23CC4N2CC134,3.0475,1.67668,1.50423,2.1371,83.5,-0.1998,0.0539,0.2538,982.4607,0.171055,-365.840486,-365.833064,-365.832119,-365.871723,30.87,-1869.6291800141,-1882.7478831681,-1894.009159682,-1733.2382163371 -gdb_90199,CC1CC23CN4C2CC134,3.01517,1.68044,1.52435,2.0505,83.67,-0.2006,0.0493,0.2498,980.2505,0.171112,-365.839685,-365.832244,-365.8313,-365.870955,30.864,-1869.126545305,-1882.2333257881,-1893.495229811,-1732.756289425 -gdb_90200,CC1CC23NC4C2NC134,2.98395,1.7533,1.56997,1.5035,79.67,-0.2067,0.0607,0.2674,943.9086,0.160247,-381.88883,-381.881642,-381.880697,-381.919907,29.867,-1751.361303766,-1763.7376637731,-1774.405944282,-1621.2473126161 -gdb_90201,CC1CC23NC4C2OC134,2.99122,1.77296,1.58065,1.198,75.85,-0.2126,0.0552,0.2678,926.0836,0.147126,-401.76871,-401.761532,-401.760587,-401.799851,29.462,-1688.255861181,-1699.749943534,-1709.825228038,-1564.91959474 -gdb_90202,CC1CC23OC4C2CC134,3.03303,1.74732,1.5729,1.8152,79.44,-0.2101,0.0636,0.2737,945.2236,0.158774,-385.736509,-385.729271,-385.728327,-385.767607,30.056,-1816.6536152161,-1828.999227282,-1839.6681353,-1686.912991921 -gdb_90203,CC1CC23OC4C2NC134,3.02443,1.7614,1.58273,1.7931,75.47,-0.206,0.0554,0.2614,925.2373,0.147066,-401.765762,-401.758579,-401.757635,-401.796903,29.481,-1686.4059646491,-1697.896909457,-1707.97282147,-1563.069698208 -gdb_90204,CC1CC23OC4C2OC134,3.02713,1.77794,1.59032,0.9237,71.78,-0.2137,0.0479,0.2616,908.6518,0.133857,-421.643824,-421.636645,-421.635701,-421.675051,29.091,-1622.1597107021,-1632.764612802,-1642.24752881,-1505.614974168 -gdb_90205,CC1NC23CC4C2OC134,3.04629,1.74471,1.54419,0.8016,76.02,-0.2087,0.0503,0.259,936.375,0.146958,-401.770905,-401.763694,-401.762749,-401.80205,29.72,-1689.6332434361,-1701.106617992,-1711.181902496,-1566.299487031 -gdb_90206,CC1OC23CC4C2CC134,3.09086,1.74916,1.5326,1.5251,79.81,-0.2233,0.0531,0.2764,951.499,0.159184,-385.734928,-385.727776,-385.726832,-385.765929,29.766,-1815.6615234871,-1828.061101327,-1838.730009345,-1685.860031819 -gdb_90207,CC1OC23CC4C2NC134,3.09848,1.77087,1.54965,1.209,75.8,-0.2139,0.0444,0.2582,928.221,0.147748,-401.769079,-401.762037,-401.761092,-401.800037,29.05,-1688.487412002,-1700.0668355791,-1710.142120083,-1565.036311414 -gdb_90208,CC1OC23CC4C2OC134,3.11558,1.77995,1.55733,2.2532,72.02,-0.2232,0.0374,0.2606,912.8007,0.13459,-421.648765,-421.641768,-421.640824,-421.679728,28.616,-1625.2602326711,-1635.9793414091,-1645.462257417,-1508.549833761 -gdb_90209,CC1OC23CN4C2CC134,3.18613,1.72201,1.52867,0.6992,76.55,-0.218,0.0274,0.2454,938.1825,0.146901,-401.757441,-401.750211,-401.749267,-401.788559,29.524,-1681.18446226,-1692.645914145,-1702.721826158,-1557.833763112 -gdb_90210,CN1CC23CC4C2CC134,3.15378,1.71798,1.48251,0.7437,84.6,-0.2029,0.0662,0.2691,978.472,0.171339,-365.852318,-365.845002,-365.844058,-365.88352,30.308,-1877.053866502,-1890.2390856101,-1901.500989633,-1740.64094001 -gdb_90211,CN1CC23CC4N2CC134,3.2893,1.68331,1.46551,1.7,81.05,-0.2015,0.0487,0.2502,967.7682,0.159216,-381.874355,-381.86701,-381.866066,-381.905641,29.96,-1742.278110991,-1754.555952085,-1765.224860103,-1612.295269222 -gdb_90212,CN1CC23OC4C2CC134,3.23376,1.74143,1.47269,2.5086,76.81,-0.207,0.0524,0.2593,945.3411,0.146753,-401.763783,-401.756564,-401.75562,-401.795035,29.218,-1685.164124338,-1696.6324788221,-1706.708390835,-1561.897511396 -gdb_90213,OC1CC23CC4C2CC134,2.98152,1.76789,1.56795,1.537,80.32,-0.2116,0.0601,0.2717,933.7927,0.159573,-385.741337,-385.7342,-385.733256,-385.772293,29.953,-1819.683228668,-1832.092219143,-1842.761127161,-1689.8534990951 -gdb_90214,OC1CC23CC4C2OC134,3.01588,1.74444,1.54951,2.5924,71.99,-0.2179,0.0362,0.254,909.5527,0.134978,-421.656512,-421.649405,-421.648461,-421.687705,28.974,-1630.1215448941,-1640.771627642,-1650.25454365,-1513.555473054 -gdb_90215,OC1CC23CC4N2CC134,3.09252,1.75533,1.55874,2.6437,76.51,-0.2016,0.047,0.2486,917.0118,0.147476,-401.763853,-401.756732,-401.755788,-401.794824,29.556,-1685.2080499681,-1696.7379003341,-1706.813812347,-1561.765106997 -gdb_90216,OC1CC23CN4C2CC134,3.06743,1.75825,1.57735,3.2637,76.62,-0.2014,0.0397,0.2411,915.6773,0.147481,-401.762457,-401.755304,-401.754359,-401.793454,29.585,-1684.332047404,-1695.841817482,-1705.917101986,-1560.9054196671 -gdb_90217,OC1CC23NC4C2NC134,3.06213,1.83413,1.62209,2.7211,72.29,-0.2147,0.0505,0.2652,877.9679,0.137314,-417.814974,-417.808334,-417.80739,-417.845591,27.936,-1568.682766213,-1579.6252681551,-1589.108184163,-1451.3950590231 -gdb_90218,OC1CC23NC4C2OC134,3.06198,1.85645,1.63259,2.6662,68.51,-0.2216,0.0428,0.2643,860.5743,0.124099,-437.693503,-437.686832,-437.685888,-437.724236,27.617,-1504.7295589691,-1514.764055388,-1523.653975391,-1394.2522069561 -gdb_90219,OC1CC23OC4C2CC134,3.1182,1.8136,1.61943,2.3054,71.99,-0.2206,0.0539,0.2745,882.7213,0.135836,-421.662507,-421.655785,-421.65484,-421.693186,28.2,-1633.8834613491,-1644.775135062,-1654.257423561,-1516.994849883 -gdb_90220,OC1CC23OC4C2NC134,3.10836,1.82355,1.62669,1.9413,68.18,-0.2152,0.0421,0.2573,864.2754,0.123979,-437.689842,-437.683131,-437.682187,-437.720622,27.733,-1502.4322485201,-1512.441644579,-1521.331564582,-1391.98438943 -gdb_90221,OC1CC23OC4C2OC134,3.10314,1.83721,1.63072,1.1436,64.52,-0.2232,0.0321,0.2554,849.2962,0.110695,-457.566625,-457.559876,-457.558932,-457.597568,27.421,-1437.3834105621,-1446.480408535,-1454.777332533,-1333.7753995721 -gdb_90222,CC1CC23CCC12CC3,2.45968,1.61059,1.4694,0.1021,88.25,-0.2124,0.0794,0.2918,1078.79,0.206516,-351.097635,-351.08932,-351.088376,-351.130196,34.026,-2179.2540432851,-2194.4786666431,-2207.519558681,-2023.9455657851 -gdb_90223,CC1CC23CCC12CO3,2.56238,1.65024,1.47827,1.8055,80.83,-0.2267,0.058,0.2848,1030.9342,0.182761,-387.018249,-387.010224,-387.00928,-387.050446,32.399,-1993.1053809621,-2006.7342489331,-2018.589148961,-1850.6834282861 -gdb_90224,CC1CC23CCC12OC3,2.50823,1.65409,1.50876,1.6575,80.83,-0.2268,0.0611,0.2879,1029.7013,0.182713,-387.018931,-387.010867,-387.009923,-387.051154,32.448,-1993.5333421001,-2007.1377372201,-2018.992637248,-1851.1277046581 -gdb_90225,CC1CC23COC12CN3,2.65437,1.6878,1.52541,2.3085,77.38,-0.213,0.0493,0.2623,994.395,0.17142,-403.055101,-403.047159,-403.046215,-403.087097,31.828,-1867.626171286,-1880.4179422511,-1891.679846274,-1731.4554632681 -gdb_90226,CC1CC23COC12CO3,2.69802,1.69901,1.52123,1.3474,73.65,-0.2398,0.0352,0.2751,976.6463,0.158923,-422.934953,-422.927169,-422.926225,-422.966893,30.794,-1804.5031584491,-1816.5055230921,-1827.17443111,-1675.0348740601 -gdb_90227,CC1OC23CCC12CC3,2.52275,1.70016,1.52425,1.596,81.02,-0.226,0.0636,0.2896,1020.0028,0.182531,-387.023616,-387.01555,-387.014606,-387.055783,32.622,-1996.4732217651,-2010.076361867,-2021.931261895,-1854.032443819 -gdb_90228,CC1OC23CCC12OC3,2.57311,1.74237,1.55947,1.3033,73.75,-0.2391,0.0406,0.2797,973.033,0.158709,-422.939774,-422.931988,-422.931044,-422.971645,31.015,-1807.5283793381,-1819.5294889631,-1830.198396981,-1678.0167968281 -gdb_90229,CN1CC23CCC12CO3,2.62565,1.68056,1.52947,1.2293,78.44,-0.2098,0.0498,0.2596,1000.0889,0.170777,-403.050251,-403.042239,-403.041294,-403.082407,31.654,-1864.582752636,-1877.3305979711,-1888.591874485,-1728.512446058 -gdb_90230,OC1CC23CCC12CC3,2.48711,1.62182,1.4774,1.4922,80.78,-0.22,0.0645,0.2846,1030.4517,0.182733,-387.022825,-387.01466,-387.013716,-387.055341,32.986,-1995.9768621461,-2009.5178788571,-2021.372778885,-1853.7550848411 -gdb_90231,OC1CC23CCC12CO3,2.60425,1.6931,1.51111,1.6161,73.89,-0.2262,0.0536,0.2797,973.2188,0.159081,-422.942746,-422.934932,-422.933987,-422.974771,31.252,-1809.3933360861,-1821.376875459,-1832.045155968,-1679.978389962 -gdb_90232,OC1CC23CCC12OC3,2.5391,1.66336,1.5152,2.6764,73.36,-0.2339,0.0533,0.2872,982.7241,0.159092,-422.942418,-422.934568,-422.933624,-422.974475,31.324,-1809.187513134,-1821.148462183,-1831.817370201,-1679.7926472981 -gdb_90233,OC1CC23CNC12CO3,2.70047,1.72807,1.54144,2.0111,70.32,-0.2377,0.0355,0.2732,938.8856,0.148509,-438.983992,-438.976672,-438.975728,-439.015405,29.84,-1686.671400956,-1698.075749522,-1708.151661535,-1563.2497932911 -gdb_90234,OC1CC23COC12CN3,2.71821,1.73564,1.56525,2.0601,70.06,-0.2217,0.0372,0.2589,933.8533,0.148135,-438.981296,-438.973808,-438.972864,-439.012943,30.238,-1684.9796366921,-1696.2785637461,-1706.354475759,-1561.704866133 -gdb_90235,OC1CC23COC12CO3,2.7358,1.73238,1.5449,2.3913,66.88,-0.238,0.031,0.2691,925.6154,0.135059,-458.853666,-458.846067,-458.845123,-458.885612,29.658,-1617.1616015171,-1627.5023223281,-1636.9852383361,-1500.812020282 -gdb_90236,CC1CC23CC1C2CO3,2.78052,1.6185,1.4115,1.897,82.07,-0.2363,0.0583,0.2946,1030.5327,0.184218,-386.984822,-386.97741,-386.976466,-387.016153,31.254,-1972.1296376191,-1986.1431686071,-1997.998068635,-1829.164262149 -gdb_90237,CC1CC23CCC2C1C3,3.38911,1.3644,1.30418,0.1015,90.33,-0.2288,0.0818,0.3106,1121.272,0.208507,-351.077559,-351.069994,-351.069049,-351.108912,32.52,-2166.6561726011,-2182.3514277091,-2195.391692238,-2010.589664229 -gdb_90238,CC1CC23CCC2C1O3,3.63115,1.37176,1.31764,1.8718,82.94,-0.233,0.0605,0.2935,1081.6535,0.183784,-386.989511,-386.982009,-386.981065,-387.020893,31.59,-1975.0720273201,-1989.0290824981,-2000.883982526,-1832.1386548091 -gdb_90239,CC1CC23CN1C2CO3,2.8321,1.66693,1.45189,0.9328,78.66,-0.2214,0.0374,0.2589,995.2043,0.172068,-403.004567,-402.997186,-402.996242,-403.035843,30.85,-1835.91563148,-1849.0594349941,-1860.321339017,-1699.2931169821 -gdb_90240,CC1CC23COC2C1C3,3.4853,1.3928,1.32124,1.7614,82.56,-0.2417,0.0567,0.2984,1072.6492,0.184239,-386.985988,-386.978559,-386.977615,-387.017333,31.155,-1972.8613131131,-1986.8641764481,-1998.719076476,-1829.9047227691 -gdb_90241,CC1CC23COC2C1O3,3.73998,1.39163,1.32209,0.6555,75.61,-0.248,0.0266,0.2746,1038.6185,0.159282,-422.891983,-422.884577,-422.883633,-422.923402,30.342,-1777.5390967191,-1789.778659764,-1800.447567782,-1647.7438801411 -gdb_90242,CC1OC23CCC2C1C3,3.38077,1.48573,1.39366,1.3614,83.47,-0.2213,0.0795,0.3008,1045.068,0.183886,-387.007967,-387.000552,-386.999608,-387.039202,31.397,-1986.6533334241,-2000.6649818851,-2012.519881913,-1843.62771709 -gdb_90243,CC1OC23COC2C1C3,3.47771,1.50696,1.408,2.2797,75.98,-0.2311,0.0511,0.2823,1001.6467,0.159606,-422.911761,-422.904532,-422.903588,-422.942942,29.92,-1789.9499697211,-1802.300601859,-1812.969509877,-1660.0054060011 -gdb_90244,CN1CC23CC1C2CO3,3.61565,1.42625,1.35137,1.6572,79.52,-0.2088,0.0528,0.2616,1036.9615,0.172241,-403.013784,-403.006462,-403.005517,-403.045021,30.519,-1841.699381933,-1854.8802084781,-1866.141484992,-1705.0523945841 -gdb_90245,CN1CC23COC2C1C3,3.56769,1.4453,1.36651,2.3958,79.72,-0.2049,0.053,0.258,1031.971,0.172197,-403.015867,-403.00852,-403.007576,-403.047148,30.426,-1843.00648318,-1856.171622,-1867.433526023,-1706.387106227 -gdb_90246,OC1CC23CC1C2CO3,2.80471,1.66582,1.44877,1.8216,75.17,-0.2378,0.0604,0.2982,972.8952,0.160612,-422.909283,-422.902132,-422.901188,-422.940461,30.01,-1788.3950024191,-1800.7945802591,-1811.463488277,-1658.4485561721 -gdb_90247,OC1CC23CCC2C1C3,3.501,1.37804,1.31982,1.3556,83,-0.2312,0.0733,0.3045,1063.4083,0.184851,-387.002692,-386.995345,-386.994401,-387.033907,31.369,-1983.3432234491,-1997.3975425221,-2009.25244255,-1840.3050569351 -gdb_90248,OC1CC23CCC2C1O3,3.74841,1.38702,1.33609,2.5618,75.43,-0.2449,0.0513,0.2962,1022.6533,0.160621,-422.915793,-422.908743,-422.907799,-422.946813,29.979,-1792.4800860091,-1804.9430422581,-1815.611950276,-1662.4344933401 -gdb_90249,OC1CC23CNC2C1O3,3.81054,1.392,1.33121,1.455,71.89,-0.233,0.0344,0.2674,1001.4415,0.14896,-438.940949,-438.933934,-438.93299,-438.971982,29.468,-1659.661531069,-1671.25726988,-1681.333181893,-1536.0014699841 -gdb_90250,OC1CC23COC2C1C3,3.61243,1.40829,1.33825,1.331,75.31,-0.2439,0.0529,0.2968,1013.9619,0.16069,-422.911134,-422.903959,-422.903015,-422.942292,29.937,-1789.5565215781,-1801.941039202,-1812.60994722,-1659.597525151 -gdb_90251,OC1CC23COC2C1N3,3.76995,1.40249,1.33366,2.3615,72.12,-0.2403,0.0335,0.2738,996.6503,0.149197,-438.942591,-438.935653,-438.934709,-438.973571,29.113,-1660.6919008471,-1672.335957851,-1682.411869864,-1536.9985817851 -gdb_90252,OC1CC23COC2C1O3,3.8681,1.40759,1.34035,1.3591,68.17,-0.2543,0.0167,0.271,979.504,0.13612,-458.817136,-458.810189,-458.809245,-458.848164,28.731,-1594.2386977471,-1604.9885544261,-1614.471470434,-1477.3130632501 -gdb_90253,CC1CC23CCC2CC13,3.2961,1.39065,1.16708,0.1414,89.12,-0.2436,0.0871,0.3308,1165.3214,0.207027,-351.118925,-351.110624,-351.10968,-351.152004,33.45,-2192.613709895,-2207.8471183791,-2220.888010417,-2037.630282057 -gdb_90254,CC1CC23CCC2OC13,3.39493,1.46093,1.21356,1.5885,81.88,-0.2307,0.0659,0.2966,1102.3903,0.183278,-387.045725,-387.037726,-387.036781,-387.078109,31.866,-2010.3468182461,-2023.9920014511,-2035.84627397,-1868.0422097531 -gdb_90255,CC1CC23COC2CC13,3.35472,1.42572,1.20087,1.9903,81.73,-0.2356,0.0696,0.3052,1105.107,0.183377,-387.039652,-387.031722,-387.030778,-387.071998,31.693,-2006.535956089,-2020.2244374151,-2032.079337443,-1864.2075022541 -gdb_90256,CC1CC23COC2CN13,3.54284,1.44991,1.21966,2.5009,78.3,-0.2114,0.0673,0.2787,1074.4139,0.171616,-403.07588,-403.068119,-403.067175,-403.108114,30.911,-1880.6651807971,-1893.5705308911,-1904.832434914,-1744.6438199211 -gdb_90257,CC1CC23OCC2CC13,3.25728,1.4771,1.23461,1.6041,81.56,-0.2258,0.0722,0.298,1089.59,0.18346,-387.043002,-387.035115,-387.034171,-387.075168,31.724,-2008.6381112391,-2022.3535754521,-2034.20847548,-1866.1967057841 -gdb_90258,CC1CC23OCC2OC13,3.39205,1.52721,1.26209,1.0353,74.4,-0.2305,0.0514,0.2818,1038.9749,0.159526,-422.965412,-422.957765,-422.956821,-422.99736,30.197,-1823.6164550801,-1835.704788456,-1846.373696474,-1694.153190763 -gdb_90259,CC1OC23CCC2CC13,3.37559,1.45987,1.21654,1.4359,82.02,-0.2246,0.0785,0.3032,1101.994,0.183295,-387.049041,-387.041122,-387.040177,-387.081314,31.88,-2012.42763809,-2026.123022015,-2037.977294534,-1870.053376098 -gdb_90260,CC1OC23CCC2OC13,3.47555,1.52481,1.25954,0.8371,74.79,-0.2293,0.0539,0.2833,1043.7785,0.159426,-422.971753,-422.964129,-422.963185,-423.003636,30.302,-1827.595489649,-1839.6982557321,-1850.36716375,-1698.091437247 -gdb_90261,CC1OC23COC2CC13,3.4682,1.47927,1.24005,1.949,74.69,-0.2381,0.0624,0.3005,1050.1551,0.15941,-422.966137,-422.958491,-422.957547,-422.998171,30.22,-1824.0713991051,-1836.16035999,-1846.829268008,-1694.662100562 -gdb_90262,CN1CC23CCN2CC13,3.75429,1.34885,1.15344,2.0407,83.68,-0.2059,0.0783,0.2843,1141.4368,0.183464,-383.189959,-383.181947,-383.181003,-383.222331,31.69,-1939.979841513,-1953.616239592,-1965.47113962,-1797.307512746 -gdb_90263,CN1CC23OCC2CC13,3.53937,1.4564,1.21452,2.0938,79.14,-0.2026,0.0727,0.2753,1076.6452,0.171472,-403.074237,-403.066366,-403.065422,-403.106506,30.917,-1879.63418351,-1892.470507614,-1903.732411637,-1743.634785449 -gdb_90264,OC1CC23CCC2CC13,3.36499,1.42313,1.18829,1.3723,82.09,-0.2388,0.0729,0.3117,1103.8782,0.183544,-387.044489,-387.036455,-387.03551,-387.077227,32.211,-2009.571217122,-2023.1944375121,-2035.048710031,-1867.4887468151 -gdb_90265,OC1CC23CCC2OC13,3.4074,1.50256,1.24608,2.8021,74.98,-0.2303,0.0572,0.2875,1041.8743,0.159554,-422.965049,-422.957297,-422.956353,-422.99735,30.626,-1823.3886693131,-1835.4111142441,-1846.080022262,-1694.1469156731 -gdb_90266,OC1CC23COC2CC13,3.41033,1.46834,1.22971,2.9601,74.84,-0.2344,0.0653,0.2996,1042.4868,0.15988,-422.965018,-422.957354,-422.95641,-422.997185,30.423,-1823.369216534,-1835.446882257,-1846.115790275,-1694.043376688 -gdb_90267,OC1CC23NCC2OC13,3.40591,1.55048,1.28099,2.1914,71.51,-0.2136,0.0516,0.2652,1003.6019,0.148467,-439.006106,-438.998604,-438.99766,-439.037972,29.8,-1700.548134982,-1711.83827691,-1721.914188923,-1577.410788894 -gdb_90268,OC1CC23OCC2CC13,3.3063,1.52476,1.26712,1.4196,74.69,-0.2267,0.0639,0.2906,1026.7969,0.159896,-422.968296,-422.96066,-422.959716,-423.000323,30.483,-1825.4261910361,-1837.5214270111,-1848.190335029,-1696.01249993 -gdb_90269,OC1CC23OCC2NC13,3.42719,1.52018,1.25705,0.4525,71.52,-0.2094,0.0533,0.2627,1012.9621,0.148179,-439.002504,-438.994908,-438.993964,-439.034591,30.038,-1698.2878475641,-1709.519003646,-1719.594915659,-1575.289180965 -gdb_90270,OC1CC23OCC2OC13,3.40245,1.58188,1.30469,2.064,67.66,-0.2307,0.0457,0.2763,976.1526,0.135901,-458.885075,-458.877748,-458.876804,-458.916732,28.887,-1636.871031698,-1647.382434957,-1656.865350965,-1520.3401003621 -gdb_90271,CC1=C2CC(O)C2CC1,2.49751,1.46078,1.15927,1.4172,86.45,-0.221,0.0214,0.2424,1164.8927,0.183071,-387.0804,-387.071793,-387.070848,-387.113361,33.767,-2032.105692821,-2045.3693505541,-2057.223623073,-1890.1631570211 -gdb_90272,CC1=C2CC(O)C2OC1,2.47526,1.57943,1.26367,2.5715,79.76,-0.2172,0.0144,0.2316,1082.6158,0.158629,-422.992711,-422.984129,-422.983185,-423.025804,32.4,-1840.7468232711,-1852.2484357321,-1862.91734375,-1712.0020567591 -gdb_90273,CC1CC2=C(C)CCC12,2.48256,1.41453,1.12524,0.256,93.7,-0.2107,0.0305,0.2412,1229.962,0.206518,-351.155691,-351.146729,-351.145785,-351.188955,35.141,-2215.684705789,-2230.5033308241,-2243.544222862,-2060.8173671161 -gdb_90274,CC1CC2=C(C)COC12,2.46554,1.51901,1.22497,1.5431,86.16,-0.2186,0.0149,0.2335,1141.5195,0.182383,-387.073928,-387.065102,-387.064158,-387.107161,33.627,-2028.0444545731,-2041.1706878351,-2053.025587863,-1886.2726012211 -gdb_90275,CC1CC2=C(CCC2)C1,3.8804,1.09889,0.90235,0.0231,92.27,-0.2124,0.0403,0.2526,1377.7058,0.208431,-351.196013,-351.187471,-351.186527,-351.229163,33.518,-2240.987123687,-2256.0693025021,-2269.11019454,-2086.0482489881 -gdb_90276,CC1CC2=C(COC2)C1,4.09116,1.09801,0.90716,1.9764,84.9,-0.2184,0.0301,0.2485,1325.7142,0.184355,-387.10992,-387.101566,-387.100622,-387.143016,31.917,-2050.6297585011,-2064.0521760111,-2075.907076039,-1908.7719364161 -gdb_90277,OC1CC2=C(CCC2)C1,3.4678,1.19097,0.99503,1.2886,84.96,-0.215,0.041,0.256,1256.234,0.184794,-387.119699,-387.111379,-387.110435,-387.152959,32.237,-2056.7661690121,-2070.2099218281,-2082.064821856,-1915.0112584031 -gdb_90278,OC1CC2=C(COC2)C1,3.6202,1.19341,1.0063,2.5309,77.73,-0.2208,0.0294,0.2502,1202.7442,0.160724,-423.033574,-423.025498,-423.024554,-423.066561,30.62,-1866.3887235381,-1878.2078555531,-1888.8767635711,-1737.5774410721 -gdb_90279,CC1CC2=CC(=N)OC12,3.32175,1.38114,1.2247,3.8364,81.49,-0.237,-0.031,0.206,1074.0069,0.148874,-401.94608,-401.938412,-401.937468,-401.978103,30.085,-1799.5571325111,-1810.7437354541,-1820.819647467,-1676.7743290081 -gdb_90280,CC1CC2=CC(=O)CC12,3.34706,1.25859,1.11081,4.2407,83.36,-0.2316,-0.0368,0.1948,1150.4941,0.15997,-385.907406,-385.899495,-385.898551,-385.93984,31.096,-1923.893020789,-1935.8163192981,-1946.485227316,-1794.9907495181 -gdb_90281,CC1CC2=CC(=O)NC12,3.38359,1.32536,1.17842,4.5049,79.27,-0.2406,-0.0275,0.2131,1093.2084,0.149322,-401.973533,-401.965837,-401.964892,-402.005534,30.319,-1816.784137088,-1827.9531697791,-1838.028454283,-1693.9875283871 -gdb_90282,CC1CC2=CC(=O)OC12,3.33209,1.38416,1.23098,5.1139,75.22,-0.2646,-0.0439,0.2207,1050.9512,0.136753,-421.849154,-421.841642,-421.840698,-421.881091,29.114,-1751.0061336721,-1761.4020752751,-1770.884991283,-1634.9069285281 -gdb_90283,CC1NC2=CC(=N)OC12,3.5231,1.3432,1.16829,4.269,79.27,-0.2252,-0.0299,0.1953,1080.6455,0.136714,-417.98083,-417.973083,-417.972139,-418.013141,30.004,-1672.7588989171,-1683.006748396,-1692.489664404,-1556.5341919731 -gdb_90284,CC1NC2=CC(=O)CC12,3.58072,1.23993,1.08201,5.1046,80.77,-0.2226,-0.0162,0.2064,1143.0839,0.14926,-401.958242,-401.950568,-401.949624,-401.990338,30.316,-1807.188896969,-1818.371734858,-1828.447646871,-1684.451901623 -gdb_90285,CC1NC2=CC(=O)NC12,3.56926,1.31356,1.15523,4.6337,76.14,-0.2254,-0.0144,0.211,1081.3515,0.138154,-418.018599,-418.011059,-418.010114,-418.050506,29.617,-1696.459286338,-1706.83703018,-1716.319318679,-1579.981065758 -gdb_90286,CN1CC2=CC(=O)CC12,4.40624,1.13061,0.9411,3.9929,81.76,-0.2319,-0.0441,0.1878,1232.4585,0.147915,-401.937172,-401.929319,-401.928375,-401.969509,30.293,-1793.967282339,-1805.0377961171,-1815.11370813,-1671.3815166621 -gdb_90287,[NH3+]C1CC2=CC(=O)O[C-]12,1.92163,1.4197,0.82427,2.9287,77.44,-0.2404,-0.0621,0.1783,1353.8665,0.121341,-437.86917,-437.85915,-437.858205,-437.905737,33.993,-1614.9621824721,-1622.8951512501,-1631.7844437441,-1508.1457179651 -gdb_90288,OC1CC2=CC(=N)OC12,3.44037,1.40753,1.25523,4.9251,75.22,-0.2364,-0.031,0.2054,1021.2638,0.125067,-437.86433,-437.856904,-437.85596,-437.896168,28.888,-1611.9250389121,-1621.485766036,-1630.375686039,-1502.1410843441 -gdb_90289,OC1CC2=CC(=O)CC12,3.47417,1.28527,1.12415,5.3012,76.72,-0.2301,-0.0362,0.194,1097.1799,0.13643,-421.829935,-421.822311,-421.821367,-421.862039,29.816,-1738.946038201,-1749.271698796,-1758.754614804,-1622.9516270601 -gdb_90290,OC1CC2=CC(=O)NC12,3.50181,1.34757,1.20079,5.5372,72.82,-0.2389,-0.027,0.2119,1042.1278,0.125443,-437.892361,-437.884855,-437.883911,-437.924269,29.227,-1629.5147436911,-1639.025270095,-1647.915190098,-1519.7747147531 -gdb_90291,CC1CC2=CC(C)CC12,3.00862,1.21638,1.08751,0.4396,92.69,-0.2204,0.0249,0.2453,1265.3471,0.206635,-351.150336,-351.14157,-351.140626,-351.183435,34.935,-2212.324395094,-2227.2660118931,-2240.306903931,-2057.353517436 -gdb_90292,CC1CC2=CC(C)OC12,2.91102,1.38006,1.2237,1.2375,85.29,-0.2256,0.0101,0.2357,1142.8635,0.182282,-387.073104,-387.064445,-387.063501,-387.106187,33.582,-2027.5273871571,-2040.7584144221,-2052.61331445,-1885.6614074551 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-gdb_90345,OC1CC2=CCCC2=C1,3.9189,1.19537,0.98884,2.0087,87.21,-0.2083,-0.011,0.1973,1215.0824,0.161249,-385.918736,-385.910848,-385.909904,-385.951629,30.792,-1931.0026977591,-1942.940428975,-1953.609336993,-1802.3884531191 -gdb_90346,CC1CC2=CCCCC12,2.82511,1.376,1.11668,0.3134,92.24,-0.2244,0.031,0.2553,1211.3718,0.208307,-351.16679,-351.158508,-351.157563,-351.199218,33.673,-2222.64942818,-2237.8947593351,-2250.935023864,-2067.257491983 -gdb_90347,CC1CC2=CCCOC12,2.70829,1.56076,1.23599,1.079,84.77,-0.2324,0.0164,0.2488,1103.3136,0.184065,-387.082754,-387.07458,-387.073636,-387.115219,32.35,-2033.5828490071,-2047.1182181371,-2058.973118165,-1891.3290687431 -gdb_90348,CC1CC2=CCOCC12,2.96212,1.3963,1.13831,1.5129,85.17,-0.2329,0.0233,0.2563,1154.911,0.184297,-387.07987,-387.071826,-387.070881,-387.112166,32.115,-2031.7731130511,-2045.3900583511,-2057.24433087,-1889.4132837661 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-gdb_90357,CC12CC(=O)C1CC2O,2.43958,1.4308,1.22845,3.6885,75.74,-0.2346,-0.0135,0.2211,1106.8197,0.157629,-423.022174,-423.013404,-423.01246,-423.055526,33.606,-1859.2351209381,-1870.618761707,-1881.287669725,-1730.652879257 -gdb_90358,CC12CC(=O)N1CC2O,2.24946,1.66653,1.38391,4.186,72.14,-0.2352,0.0019,0.237,1026.071,0.14655,-439.076606,-439.068132,-439.067188,-439.109508,32.374,-1744.7875194821,-1755.467722662,-1765.543634675,-1622.3002727181 -gdb_90359,CC12NC(=O)C1CC2O,2.31779,1.56925,1.32863,4.3503,72.17,-0.2381,0.0295,0.2675,1050.5586,0.147012,-439.094659,-439.086066,-439.085121,-439.127706,32.747,-1756.115939459,-1766.721469068,-1776.796753572,-1633.7196815 -gdb_90360,CC12OC(=N)C1CC2O,2.40484,1.55023,1.31668,3.6687,73.57,-0.2553,0.03,0.2853,1057.9189,0.146748,-439.070355,-439.061811,-439.060867,-439.103451,32.474,-1740.8649607231,-1751.501238273,-1761.577150286,-1618.499450705 -gdb_90361,CC12OC(=O)C1CC2O,2.4152,1.55659,1.31853,5.2121,68.35,-0.2661,0.0126,0.2787,1036.8334,0.134764,-458.97466,-458.966285,-458.96534,-459.007635,31.43,-1693.086425463,-1702.9401992901,-1712.4224877891,-1577.382550989 -gdb_90362,CC1CC2C(=N)OC12C,2.32263,1.5406,1.31549,2.9839,80.3,-0.255,0.0293,0.2843,1103.1184,0.170447,-403.150457,-403.141709,-403.140765,-403.18359,33.664,-1927.4629194901,-1939.7489182011,-1951.010822224,-1792.005689205 -gdb_90363,CC1CC2C(=O)CC12C,2.38227,1.40533,1.20145,3.1625,82.65,-0.2344,-0.015,0.2193,1165.5213,0.18109,-387.095651,-387.086599,-387.085655,-387.129422,34.864,-2041.67583258,-2054.660248808,-2066.515148836,-1900.24157907 -gdb_90364,CC1CC2C(=O)CC12O,2.4357,1.41536,1.21459,3.4982,75.45,-0.2377,-0.0183,0.2194,1118.9862,0.157346,-423.020935,-423.012109,-423.011165,-423.054387,33.817,-1858.4576372871,-1869.8061375521,-1880.47504557,-1729.9381465061 -gdb_90365,CC1CC2C(=O)NC12C,2.2787,1.52299,1.28696,3.9537,79.14,-0.2386,0.0326,0.2711,1110.7097,0.170649,-403.170402,-403.1616,-403.160655,-403.203569,33.971,-1939.9785864951,-1952.2306997201,-1963.491976234,-1804.5426915161 -gdb_90366,CC1CC2C(=O)OC12C,2.32732,1.54929,1.31868,4.295,75.03,-0.2659,0.0119,0.2779,1081.6439,0.158475,-423.055031,-423.046448,-423.045504,-423.088049,32.624,-1879.8531841511,-1891.3541691031,-1902.0230771211,-1751.0613544641 -gdb_90367,CC1CN2C(=O)CC12C,2.18173,1.64279,1.34749,3.8926,78.69,-0.236,0.001,0.237,1080.6373,0.170434,-403.151961,-403.143305,-403.142361,-403.184947,33.47,-1928.406693026,-1940.750422565,-1952.012326588,-1792.857218918 -gdb_90368,CC1NC2C(=N)OC12C,2.38194,1.55368,1.30863,3.7177,77.08,-0.2332,0.0215,0.2547,1084.1916,0.158842,-419.18581,-419.177168,-419.176224,-419.218764,33.174,-1801.043073823,-1812.506408235,-1823.175316253,-1671.8508933941 -gdb_90369,CC1NC2C(=O)CC12O,2.50324,1.43436,1.21469,3.6323,72.22,-0.2235,-0.0211,0.2024,1096.48,0.145758,-439.057895,-439.049131,-439.048186,-439.091168,33.361,-1733.046198583,-1743.544424153,-1753.619708657,-1610.791757658 -gdb_90370,CC1NC2C(=O)OC12C,2.37403,1.5683,1.31503,5.0788,71.7,-0.2366,0.0048,0.2414,1061.6969,0.146851,-439.089779,-439.081295,-439.080351,-439.122639,32.154,-1753.0536955391,-1763.7276236291,-1773.803535642,-1630.540093397 -gdb_90371,CC1OC2C(=N)NC12C,2.29149,1.60233,1.3094,4.279,77.65,-0.2314,0.0205,0.2519,1081.155,0.158498,-419.183723,-419.17499,-419.174046,-419.21673,33.49,-1799.73346254,-1811.139693633,-1821.808601651,-1670.5745400881 -gdb_90372,CC1OC2C(=N)OC12C,2.33556,1.62101,1.33815,3.4829,73.52,-0.256,0.0069,0.2629,1054.5505,0.146335,-439.068721,-439.060234,-439.05929,-439.101605,32.108,-1739.839611017,-1750.51165658,-1760.587568593,-1617.341069091 -gdb_90373,CC1OC2C(=O)CC12C,2.32028,1.51955,1.25245,3.882,75.65,-0.2317,-0.0318,0.2,1104.3939,0.157241,-423.015573,-423.006821,-423.005877,-423.048903,33.224,-1855.0929340291,-1866.4878699601,-1877.156777978,-1726.4968871501 -gdb_90374,CC1OC2C(=O)CC12O,2.36824,1.53228,1.26379,4.1004,68.59,-0.2364,-0.0357,0.2006,1057.9574,0.133304,-458.938825,-458.930233,-458.929289,-458.972049,32.252,-1670.5996404481,-1680.3172448221,-1689.80016083,-1555.052015715 -gdb_90375,CC1OC2C(=O)NC12C,2.30157,1.60023,1.30714,4.6771,72.29,-0.2356,0.0119,0.2476,1062.5477,0.146501,-439.089125,-439.080551,-439.079607,-439.12206,32.457,-1752.6433046531,-1763.260756933,-1773.336668946,-1630.176765686 -gdb_90376,CC1OC2C(=O)OC12C,2.33163,1.63397,1.34336,4.3658,68.2,-0.2569,-0.0104,0.2465,1033.0945,0.134347,-458.971703,-458.963375,-458.962431,-459.004492,31.087,-1691.2308813501,-1701.1141481001,-1710.597064108,-1575.4102902021 -gdb_90377,OC1CC2C(=O)CC12O,2.5209,1.41734,1.21357,2.1087,68.19,-0.2449,-0.0243,0.2206,1070.5933,0.133773,-458.946441,-458.937867,-458.936922,-458.979708,32.614,-1675.3787489921,-1685.107648528,-1694.589937027,-1559.858107146 -gdb_90378,CC12C(C#C)N1CC2O,2.26148,1.54735,1.31951,1.8668,78.85,-0.2294,0.0344,0.2638,1073.7239,0.145286,-401.864515,-401.855378,-401.854434,-401.897856,34.52,-1748.374360926,-1758.639153148,-1768.715065161,-1626.4186142851 -gdb_90379,CC12C(C#N)N1CC2O,2.29967,1.56889,1.34732,4.0733,73.27,-0.2536,0.0136,0.2673,1038.978,0.13499,-417.971575,-417.962804,-417.96186,-418.004735,32.411,-1666.951303122,-1676.556583385,-1686.039499393,-1551.259351319 -gdb_90380,CC12C(CC1O)C2C#C,2.53135,1.35722,1.16873,0.8105,82.36,-0.2414,0.0488,0.2902,1148.0927,0.157247,-385.828783,-385.819639,-385.818695,-385.86208,35.202,-1874.556380682,-1885.7059605941,-1896.374868612,-1746.1956496781 -gdb_90381,CC12C(CC1O)C2C#N,2.53745,1.37565,1.18092,3.3986,76.8,-0.2634,0.0299,0.2933,1116.8901,0.14702,-401.937383,-401.928594,-401.92765,-401.970555,33.067,-1794.0996867381,-1804.582852092,-1814.658764105,-1672.037891076 -gdb_90382,CC1CC2C(C#C)C12C,2.09437,1.49738,1.28512,0.9684,89.35,-0.2381,0.0499,0.288,1155.4543,0.180828,-349.902741,-349.893335,-349.89239,-349.936153,36.483,-2057.298924153,-2070.0618297041,-2081.916102223,-1915.8954185841 -gdb_90383,CC1CC2C(C#C)C12O,2.11907,1.51226,1.28713,0.7038,81.76,-0.2343,0.0474,0.2817,1110.1578,0.157207,-385.826525,-385.817414,-385.816469,-385.859661,35.336,-1873.1394653601,-1884.3097530691,-1894.978033578,-1744.6777054071 -gdb_90384,CC1CC2C(C#N)C12C,2.0999,1.52397,1.3071,4.3582,83.61,-0.2742,0.0321,0.3064,1122.5956,0.170698,-366.011997,-366.002975,-366.002031,-366.045227,34.299,-1977.2538761131,-1989.3685648671,-2000.63046889,-1842.1135378731 -gdb_90385,CC1CC2C(C#N)C12O,2.12841,1.54006,1.30813,3.2358,76.29,-0.2654,0.0289,0.2943,1077.1528,0.146993,-401.935357,-401.926621,-401.925677,-401.968339,33.161,-1792.8283535041,-1803.3447768351,-1813.420688848,-1670.6473311321 -gdb_90386,CC1CN2C(C#C)C12C,2.17628,1.53086,1.2821,1.5869,85.68,-0.2264,0.0313,0.2576,1127.8503,0.169111,-365.941336,-365.932055,-365.93111,-365.974655,35.665,-1932.913462664,-1944.865626587,-1956.126903101,-1797.828972725 -gdb_90387,CC1CN2C(C#N)C12C,2.18121,1.55937,1.30421,3.6419,79.99,-0.2512,0.0104,0.2616,1095.2749,0.158863,-382.048239,-382.039316,-382.038372,-382.081406,33.554,-1851.3918859471,-1862.679517839,-1873.348425857,-1722.5893886071 -gdb_90388,CC1NC2C(C#N)C12N,2.12213,1.55517,1.31728,5.5824,76.94,-0.2294,0.0341,0.2635,1077.1395,0.148113,-398.091053,-398.082268,-398.081324,-398.124085,33.417,-1729.653884929,-1740.1389328101,-1750.214844823,-1607.144047841 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-gdb_90617,CC1CC2C1C1OC21C,4.01646,1.19433,1.10973,1.6274,82.35,-0.2425,0.078,0.3204,1203.6117,0.181736,-387.043369,-387.034921,-387.033977,-387.075953,33.462,-2008.868407042,-2022.2318387061,-2034.086738734,-1866.6893003491 -gdb_90618,CC1CC2N1C1CC21O,3.95926,1.20948,1.125,2.4553,78.79,-0.21,0.0739,0.2839,1161.2894,0.170678,-403.075533,-403.06733,-403.066386,-403.107733,32.92,-1880.447435174,-1893.0754262901,-1904.337330313,-1744.404738992 -gdb_90619,CC1OC2C1C1CC21C,3.95451,1.20443,1.12865,1.6412,82.41,-0.2356,0.0757,0.3113,1194.8706,0.182237,-387.042102,-387.033729,-387.032785,-387.074517,33.286,-2008.0733531391,-2021.483847978,-2033.338748006,-1865.788197425 -gdb_90620,CC1OC2C1C1CC21O,4.04514,1.21032,1.13446,0.889,74.75,-0.236,0.0714,0.3074,1140.6591,0.158579,-422.964399,-422.956339,-422.955395,-422.996494,32.136,-1822.9807884631,-1834.8099606221,-1845.47886864,-1693.6097679691 -gdb_90621,CC1OC2C1C1NC21C,4.05777,1.22736,1.13419,2.8326,79.35,-0.2207,0.0703,0.291,1169.2701,0.170633,-403.080176,-403.071938,-403.070994,-403.112491,32.535,-1883.3609594611,-1895.966987762,-1907.228891785,-1747.390426814 -gdb_90622,CC1OC2C1C1OC21C,4.15695,1.24014,1.1441,2.6195,75.36,-0.2373,0.0616,0.2989,1145.7461,0.157778,-422.966566,-422.958381,-422.957437,-422.998907,31.869,-1824.3406004661,-1836.0913340001,-1846.760242018,-1695.123947186 -gdb_90623,CC1OC2C1N1CC21C,4.05012,1.23208,1.15741,0.4879,78.69,-0.2267,0.0609,0.2877,1157.5981,0.170374,-403.080252,-403.071961,-403.071017,-403.112611,32.579,-1883.408650145,-1895.981420469,-1907.243324492,-1747.465727894 -gdb_90624,OC1CC2C1C1CC21O,3.93143,1.17759,1.09961,2.4508,74.53,-0.2346,0.0733,0.3079,1143.9066,0.15867,-422.959326,-422.951203,-422.950259,-422.9915,32.66,-1819.797435306,-1831.5870743981,-1842.255982416,-1690.4759880231 -gdb_90625,CC1(C#C)C2C(O)CN12,3.42797,1.18511,1.1069,2.4135,79.27,-0.2354,0.037,0.2724,1157.9122,0.14573,-401.857252,-401.848383,-401.847439,-401.890207,34.258,-1743.8167630591,-1754.2497276931,-1764.325639706,-1621.618797944 -gdb_90626,CC1(C#C)C2CC(O)C12,3.32277,1.17465,1.08822,2.1366,82.76,-0.2376,0.0493,0.2869,1185.6087,0.157413,-385.822817,-385.813776,-385.812832,-385.855935,35.144,-1870.8126619881,-1882.0268753271,-1892.695783345,-1742.3396068731 -gdb_90627,CC1(C#N)C2C(O)CN12,3.47265,1.18666,1.1026,5.003,73.37,-0.2616,0.017,0.2785,1132.4036,0.135377,-417.964537,-417.955983,-417.955038,-417.997392,32.185,-1662.53489478,-1672.2763444961,-1681.758632995,-1546.651552732 -gdb_90628,CC1(C#N)C2CC(O)C12,3.31322,1.186,1.09564,5.4365,77.06,-0.2727,0.0315,0.3041,1155.1164,0.147265,-401.931491,-401.922817,-401.921873,-401.964457,32.95,-1790.40240371,-1800.9577325991,-1811.033644612,-1668.211341194 -gdb_90629,CC1CC2C1C2(C)C#C,3.43383,1.07762,0.99318,0.9257,90.37,-0.2367,0.0548,0.2915,1308.7109,0.180898,-349.898691,-349.889392,-349.888447,-349.932047,36.355,-2054.757512703,-2067.5875617171,-2079.441834236,-1913.3188666301 -gdb_90630,CC1CC2C1C2(C)C#N,3.44113,1.08214,0.99823,4.4534,84.58,-0.2766,0.0361,0.3127,1279.5088,0.170793,-366.007424,-365.998499,-365.997555,-366.040617,34.149,-1974.3842774561,-1986.5598345831,-1997.821738606,-1839.2207213831 -gdb_90631,CC1CC2C1C2(N)C#N,3.59655,1.08118,1.00723,3.3775,81.4,-0.2682,0.0287,0.2969,1253.3482,0.159886,-382.054462,-382.045712,-382.044768,-382.087452,33.664,-1855.2968744541,-1866.6930654031,-1877.361973421,-1726.3833080211 -gdb_90632,CC1CC2C1C2(O)C#C,3.71304,1.07703,1.01132,1.1127,83.35,-0.2391,0.0342,0.2733,1259.6792,0.157173,-385.824471,-385.815461,-385.814517,-385.857588,35.073,-1871.8505618741,-1883.0842279921,-1893.75313601,-1743.3768792501 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-gdb_90637,CC1CN2C1C2(C)C#N,3.58937,1.09968,1.00604,5.3384,80.98,-0.2517,0.0241,0.2757,1252.0925,0.158797,-382.041032,-382.032209,-382.031265,-382.074148,33.433,-1846.869428584,-1858.2198113761,-1868.888719394,-1718.034928285 -gdb_90638,CC1NC2C1C2(N)C#N,3.73721,1.08935,1.01314,3.2559,78.64,-0.2372,0.0214,0.2585,1226.4068,0.148473,-398.096148,-398.087504,-398.08656,-398.129062,33.007,-1732.8510432841,-1743.4245699341,-1753.500481947,-1610.267160134 -gdb_90639,CC1NC2C1C2(O)C#N,3.85326,1.08864,1.02123,3.2372,75.05,-0.2398,0.0064,0.2462,1205.4459,0.135518,-417.971569,-417.963049,-417.962104,-418.00443,32.262,-1666.947538068,-1676.7103230901,-1686.192611589,-1551.067961074 -gdb_90640,CC1OC2C1C2(C)C#C,3.65675,1.10721,1.00407,1.3325,83.34,-0.2285,0.0418,0.2703,1254.4898,0.156595,-385.820086,-385.810971,-385.810026,-385.853367,34.952,-1869.0989349091,-1880.266712582,-1890.934993091,-1740.728163761 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-gdb_90661,OC1CC2C1C2(O)C=O,4.16676,1.02491,0.99365,2.1291,71.1,-0.2549,-0.0344,0.2205,1214.1327,0.13425,-458.9343,-458.925845,-458.924901,-458.967273,32.091,-1667.7601622231,-1677.56373533,-1687.046651338,-1552.0550327311 -gdb_90662,CC1CC2C1C21CCC1,4.05889,1.03012,1.01064,0.0894,90.42,-0.2396,0.0919,0.3314,1335.5107,0.206454,-351.11952,-351.110864,-351.10992,-351.152817,34.189,-2192.9870777501,-2207.9977205391,-2221.038612577,-2038.1404468741 -gdb_90663,CC1CC2C1C21CCO1,4.14751,1.04552,1.03807,1.5509,83.05,-0.2202,0.0791,0.2993,1280.0765,0.182566,-387.040441,-387.032009,-387.031065,-387.073625,32.643,-2007.0310606901,-2020.4045324981,-2032.259432526,-1865.2284593971 -gdb_90664,CC1CC2C1C21COC1,4.11828,1.02025,1.01488,2.0673,82.72,-0.2398,0.0769,0.3167,1291.9426,0.18277,-387.036528,-387.02812,-387.027176,-387.069659,32.354,-2004.575617973,-2017.9641499971,-2029.819050025,-1862.7397587031 -gdb_90665,CC1CC2N1C21COC1,4.05133,1.07348,1.06793,2.2346,79.24,-0.2361,0.0713,0.3074,1233.9283,0.170964,-403.079685,-403.071423,-403.070478,-403.112558,31.663,-1883.052852542,-1895.643820627,-1906.905097141,-1747.432469917 -gdb_90666,CC1CN2C1C21COC1,4.33742,1.04497,1.02853,2.3778,79.02,-0.2348,0.0705,0.3054,1256.705,0.171095,-403.076147,-403.067897,-403.066953,-403.109049,31.561,-1880.8327257,-1893.4312238931,-1904.693127916,-1745.2305408361 -gdb_90667,CC1OC2C1C21CCC1,4.44823,1.05288,1.0175,1.5299,83.54,-0.2256,0.0822,0.3078,1283.9125,0.182417,-387.039242,-387.03084,-387.029896,-387.072223,32.733,-2006.2786773991,-2019.670974477,-2031.525874505,-1864.348691779 -gdb_90668,CC1OC2C1C21CCO1,4.59011,1.06443,1.03813,1.3927,76,-0.2142,0.0619,0.2761,1232.6116,0.158378,-422.958019,-422.949806,-422.948862,-422.990993,31.244,-1818.977281043,-1830.7104443251,-1841.379352343,-1690.1578409601 -gdb_90669,CC1OC2C1C21COC1,4.58311,1.03656,1.01211,2.3632,75.81,-0.2348,0.0711,0.3059,1245.9855,0.158596,-422.954655,-422.946462,-422.945518,-422.987642,30.932,-1816.8663407671,-1828.612054229,-1839.280962247,-1688.055058301 -gdb_90670,OC1CC2C1C21CCC1,4.12743,1.03043,1.01129,1.6656,82.83,-0.2407,0.0779,0.3186,1278.9112,0.183019,-387.042992,-387.034639,-387.033695,-387.076028,32.947,-2008.6318361491,-2022.0548811681,-2033.909781196,-1866.736363524 -gdb_90671,OC1CC2C1C21CCO1,4.22619,1.04501,1.03808,1.2792,75.58,-0.2267,0.0708,0.2975,1224.656,0.159044,-422.96388,-422.955736,-422.954792,-422.996836,31.417,-1822.6551112921,-1834.431572695,-1845.100480713,-1693.824376047 -gdb_90672,OC1CC2C1C21COC1,4.20388,1.02556,1.01834,2.0279,75.48,-0.243,0.0662,0.3092,1233.2613,0.15913,-422.958978,-422.950807,-422.949862,-422.991903,31.204,-1819.5790621741,-1831.3385808341,-1842.006861343,-1690.7288741501 -gdb_90673,OC1CN2C1C21CCC1,4.09153,1.06378,1.05205,1.0032,79.15,-0.2282,0.0683,0.2965,1234.2776,0.171416,-403.083537,-403.075382,-403.074437,-403.116244,32.08,-1885.47001721,-1898.128128758,-1909.389405272,-1749.745468091 -gdb_90674,OC1CN2C1C21COC1,4.40215,1.0509,1.03462,2.6417,71.82,-0.2343,0.0568,0.2911,1197.5359,0.147293,-438.997298,-438.98926,-438.988315,-439.030031,30.473,-1695.02103571,-1705.9748328141,-1716.050117318,-1572.4277399251 -gdb_90675,CC(=O)C1C2C(O)CN12,2.81679,1.44165,1.15788,2.9382,72.95,-0.2477,-0.0464,0.2013,1104.386,0.147108,-439.052757,-439.044391,-439.043447,-439.085966,31.716,-1729.8220573411,-1740.5700314931,-1750.645943506,-1607.5274558401 -gdb_90676,CC(=O)C1C2CC(O)C12,2.77377,1.40968,1.14198,4.2098,76.28,-0.2417,-0.0288,0.2129,1134.6181,0.158845,-423.020272,-423.011783,-423.010839,-423.05354,32.507,-1858.04159882,-1869.6015696181,-1880.270477636,-1729.4066463831 -gdb_90677,CC(=O)N1C2CC(O)C12,3.30668,1.12803,0.98296,3.5282,73.93,-0.2424,0.0008,0.2432,1243.334,0.146174,-439.06523,-439.056376,-439.055431,-439.099409,32.519,-1737.648977098,-1748.090726858,-1758.166011362,-1615.963059327 -gdb_90678,CC1CC2C(N12)C(C)=O,3.27701,1.03713,0.96617,3.3002,80.68,-0.2343,-0.0128,0.2214,1327.8266,0.169264,-403.127979,-403.118673,-403.117729,-403.1627,34.202,-1913.357772188,-1925.2936208771,-1936.5555249,-1778.897026195 -gdb_90679,CC1CC2C(N12)C(N)=O,3.43179,1.02515,0.99326,3.5559,76.64,-0.2357,0.0251,0.2609,1289.6217,0.159788,-419.20257,-419.193868,-419.192923,-419.235988,33.2,-1811.560124663,-1822.9858085351,-1833.6540890441,-1682.6591084101 -gdb_90680,CC1CC2C1C2C(C)=O,3.51162,1.07198,1.00623,2.4982,84.22,-0.2298,-0.01,0.2198,1313.1417,0.181434,-387.087578,-387.078372,-387.077428,-387.121971,34.687,-2036.6099524231,-2049.4977322651,-2061.352632293,-1895.566009511 -gdb_90681,CC1CC2C1C2C(N)=O,3.55783,1.09315,1.01793,3.2337,80.49,-0.2336,0.0291,0.2627,1266.4419,0.171137,-403.158493,-403.149403,-403.148459,-403.192635,34.386,-1932.5055818141,-1944.5769724471,-1955.83887647,-1797.6815081101 -gdb_90682,CC1CC2C1N2C(C)=O,4.09552,0.99024,0.8517,3.352,82.12,-0.2321,0.0118,0.2439,1404.7767,0.169147,-403.13865,-403.129286,-403.128342,-403.173377,34.181,-1920.053920727,-1931.953373894,-1943.215277917,-1785.5969397881 -gdb_90683,CC1CC2C1N2C(N)=O,4.24074,1.00277,0.86548,3.0142,77.49,-0.2303,0.0373,0.2676,1358.3484,0.159195,-419.204815,-419.195975,-419.195031,-419.238665,33.465,-1812.9688823681,-1824.307969998,-1834.976878016,-1684.3389500031 -gdb_90684,CC1CN2C1C2C(C)=O,3.57755,1.09316,1.02324,1.8528,81.12,-0.2357,-0.0241,0.2116,1280.3361,0.169612,-403.122394,-403.113292,-403.112347,-403.156653,33.911,-1909.853134423,-1921.9169949481,-1933.178271462,-1775.102479272 -gdb_90685,CC1CN2C1C2C(N)=O,3.29848,1.19373,1.08614,1.9141,75.01,-0.2333,0.0147,0.248,1191.35,0.159287,-419.192672,-419.183703,-419.182758,-419.226849,33.545,-1805.3490405811,-1816.60717955,-1827.275460059,-1676.9243036591 -gdb_90686,CC1[NH2+]C2C1C2C([O-])=O,3.58142,1.14205,1.0761,6.6135,72.17,-0.241,0.0238,0.2648,1179.5744,0.148572,-439.080647,-439.072719,-439.071775,-439.113233,30.594,-1747.3232833511,-1758.3461064451,-1768.4220184581,-1624.6377437431 -gdb_90687,CC1OC2C1C2C(C)=O,3.84591,1.10201,1.01147,3.2884,77.45,-0.2304,-0.0117,0.2187,1260.2168,0.156999,-423.006385,-422.997338,-422.996393,-423.040574,33.348,-1849.3273813371,-1860.537202113,-1871.205482622,-1721.2703646891 -gdb_90688,CC1OC2C1C2C(N)=O,3.5814,1.12927,1.06181,3.3586,72.57,-0.2343,0.0289,0.2632,1193.1885,0.147574,-439.080481,-439.072034,-439.071089,-439.113746,32.263,-1747.2191168571,-1757.9162627801,-1767.991547284,-1624.9596558601 -gdb_90689,C[NH+]1CC2C1C2C([O-])=O,3.38324,1.24371,1.09253,6.3854,72.85,-0.239,0.0235,0.2625,1146.1052,0.14826,-439.071974,-439.064012,-439.063067,-439.104569,30.401,-1741.8808977941,-1752.8823855821,-1762.957670086,-1619.2010057671 -gdb_90690,NC(=O)C1C2C(O)CN12,2.7475,1.47185,1.15826,5.4589,68.69,-0.2396,0.0202,0.2598,1066.3321,0.136785,-455.116806,-455.108604,-455.10766,-455.150058,31.507,-1621.409209938,-1631.3709153131,-1640.853831321,-1505.518965291 -gdb_90691,NC(=O)C1C2CC(O)C12,2.43219,1.56381,1.25858,2.7444,71.13,-0.2485,0.0092,0.2577,1050.8802,0.14845,-439.083304,-439.075014,-439.07407,-439.116416,32.23,-1748.990574764,-1759.7862396001,-1769.862151613,-1626.6351048901 -gdb_90692,NC(=O)N1C2CC(O)C12,3.4572,1.11965,1.00632,3.5534,69.46,-0.2415,0.0279,0.2694,1203.1945,0.13615,-455.13186,-455.123484,-455.12254,-455.165402,31.831,-1630.855730424,-1640.708249233,-1650.191165241,-1515.147463387 -gdb_90693,[NH3+]C1CC2C1C2C([O-])=O,3.6434,1.15843,1.0616,16.3618,76.92,-0.1542,-0.032,0.1222,1164.3367,0.148792,-439.003489,-438.99527,-438.994326,-439.03649,31.452,-1698.9059439291,-1709.7461619041,-1719.8220739171,-1576.4808205561 -gdb_90694,[NH3+]C1CN2C1C2C([O-])=O,3.76257,1.17572,1.07269,16.2157,72.61,-0.1661,-0.039,0.1271,1136.7569,0.136917,-455.038863,-455.030717,-455.029773,-455.071881,30.662,-1572.499275951,-1582.4961218301,-1591.979037838,-1456.4621941981 -gdb_90695,CC1CC2C1C=CC2=O,3.47357,1.29932,1.04227,3.6855,82.02,-0.2316,-0.043,0.1885,1170.7955,0.160381,-385.921087,-385.913134,-385.91219,-385.95422,30.634,-1932.4779714181,-1944.3749145491,-1955.043822567,-1804.0143289381 -gdb_90696,CC1C[C-]2[NH+]1C=CC2=O,3.36583,1.39077,1.06663,7.6586,81.29,-0.1669,-0.0232,0.1437,1129.8284,0.148593,-401.894018,-401.886236,-401.885292,-401.926254,30.398,-1766.8877589531,-1778.0028258701,-1788.078737883,-1644.238614867 -gdb_90697,CC1CN2C1C=CC2=O,2.68723,1.64064,1.33703,4.3771,77.36,-0.2403,-0.0344,0.2059,1015.3991,0.149611,-401.975754,-401.968188,-401.967244,-402.007852,29.343,-1818.177834577,-1829.4284434381,-1839.504355451,-1695.4420942491 -gdb_90698,CC1OC2C1C=CC2=O,3.54532,1.36643,1.08642,4.623,75.19,-0.232,-0.0563,0.1757,1107.3015,0.136528,-421.840848,-421.833213,-421.832268,-421.873145,29.059,-1745.7940439181,-1756.112801914,-1765.595090413,-1629.9207420141 -gdb_90699,CN1CC2C1C=CC2=O,3.36549,1.40066,1.16595,3.1499,78.55,-0.2209,-0.0511,0.1699,1079.4328,0.14881,-401.952735,-401.944988,-401.944044,-401.985065,29.673,-1803.7332049061,-1814.8702346381,-1824.946146651,-1681.1430466661 -gdb_90700,OC1CC2C1C=CC2=O,3.41518,1.32227,1.05261,2.876,74.71,-0.2375,-0.0488,0.1887,1111.987,0.136932,-421.844404,-421.836796,-421.835851,-421.876925,29.401,-1748.0254659221,-1758.3611666611,-1767.84345516,-1632.2927260341 -gdb_90701,OC1CN2C1C=CC2=O,2.74814,1.69258,1.36812,4.258,70.64,-0.2417,-0.0324,0.2093,959.7135,0.125805,-437.897783,-437.890438,-437.889494,-437.929771,28.156,-1632.917097489,-1642.528652842,-1651.418572845,-1523.227269271 -gdb_90702,CC1C=CC2C(O)CC12,2.94428,1.34938,1.15206,1.742,82.88,-0.2356,0.0116,0.2472,1155.6756,0.184045,-387.092333,-387.084103,-387.083159,-387.124851,33.048,-2039.5937577181,-2053.0939863441,-2064.948886372,-1897.3732354311 -gdb_90703,CC1C=CC2C(O)CN12,3.06399,1.40822,1.18076,1.06,79.75,-0.2133,0.0205,0.2338,1114.7438,0.171849,-403.125567,-403.117289,-403.116345,-403.15816,32.458,-1911.8442204801,-1924.4251484211,-1935.687052444,-1776.0481353351 -gdb_90704,CC1CC2C1C=CC2C,3.16829,1.27234,1.03348,0.1151,90.88,-0.2307,0.0265,0.2572,1265.2768,0.206904,-351.165699,-351.156956,-351.156012,-351.198946,34.604,-2221.9648158611,-2236.9208653671,-2249.961757405,-2067.086809535 -gdb_90705,CC1CC2C1C=CC2O,3.21377,1.28675,1.04475,1.7029,83.36,-0.24,0.0117,0.2517,1208.6129,0.183566,-387.090889,-387.082405,-387.081461,-387.124142,33.294,-2038.6876347221,-2052.0284760621,-2063.88337609,-1896.9283315501 -gdb_90706,CC1OC2C1C=CC2C,3.09729,1.39172,1.09649,1.4226,83.96,-0.2397,0.0191,0.2588,1182.755,0.183166,-387.095656,-387.087195,-387.086251,-387.128537,32.933,-2041.6789701251,-2055.034244172,-2066.8891442,-1899.686233605 -gdb_90707,CC1OC2C1C=CC2O,3.12836,1.43676,1.12777,2.9116,76.16,-0.2465,0.0086,0.2551,1115.3451,0.160293,-423.021793,-423.013868,-423.012924,-423.054154,31.151,-1858.9960400091,-1870.909925883,-1881.578833901,-1729.791936909 -gdb_90708,OC1CC2C1C=CC2O,2.97436,1.3583,1.09851,1.3055,75.98,-0.238,0.0048,0.2428,1128.7279,0.160243,-423.014485,-423.006334,-423.00539,-423.047583,31.993,-1854.410204237,-1866.1822730771,-1876.851181095,-1725.66857527 -gdb_90709,CC1(C)CC2C(O)CC12,3.04216,1.18134,1.13761,1.3197,85.25,-0.2476,0.0739,0.3215,1235.3638,0.205102,-388.26971,-388.260429,-388.259485,-388.303178,36.855,-2150.556801697,-2165.1746238521,-2178.21551589,-1995.5614511881 -gdb_90710,CC1(C)OC2C(O)CC12,2.89107,1.34538,1.32001,2.6127,77.57,-0.2435,0.0653,0.3088,1108.5645,0.181638,-424.204214,-424.195432,-424.194488,-424.23741,34.734,-1973.124239384,-1986.277455533,-1998.132355561,-1831.073144527 -gdb_90711,CC1(O)CC2C(O)CC12,3.11376,1.18623,1.14626,1.2339,78.09,-0.2457,0.0729,0.3187,1186.1487,0.181232,-424.19759,-424.188503,-424.187559,-424.230958,35.837,-1968.9676197681,-1981.9294456721,-1993.7843457,-1827.0244564591 -gdb_90712,CC1CC2C1CC2(C)C,3.02703,1.15031,1.106,0.1317,92.49,-0.2571,0.0804,0.3374,1305.662,0.228603,-352.343433,-352.333909,-352.332965,-352.37703,38.094,-2333.151880553,-2349.3949510181,-2363.621835066,-2165.122540605 -gdb_90713,CC1CC2C1CC2(C)O,3.13734,1.17172,1.12415,1.2734,85.48,-0.2481,0.0736,0.3216,1250.1617,0.204929,-388.273927,-388.264606,-388.263662,-388.307377,36.994,-2153.2030071501,-2167.7957289451,-2180.836620983,-1998.196361479 -gdb_90714,CC1CC2C1OC2(C)C,2.94775,1.25305,1.23857,1.5238,85.32,-0.2358,0.0796,0.3154,1200.7633,0.204492,-388.276297,-388.266924,-388.26598,-388.309925,36.655,-2154.69020348,-2169.2502948071,-2182.291186845,-1999.7952544111 -gdb_90715,CC1OC2C1CC2(C)C,3.022,1.2482,1.1936,1.5436,85.39,-0.2359,0.0842,0.3201,1211.1398,0.204767,-388.273202,-388.263929,-388.262985,-388.30663,36.455,-2152.7480631251,-2167.370905352,-2180.41179739,-1997.727612256 -gdb_90716,CC1OC2C1CC2(C)O,3.12743,1.25482,1.20959,2.7586,78.53,-0.2343,0.0695,0.3039,1166.5772,0.180838,-424.196802,-424.187658,-424.186714,-424.230603,35.401,-1968.4731426761,-1981.3992005671,-1993.254100595,-1826.8016907641 -gdb_90717,CC1OC2C1OC2(C)C,3.0341,1.33346,1.29059,1.0664,78.35,-0.2416,0.0714,0.313,1128.2903,0.180537,-424.203871,-424.194775,-424.193831,-424.237092,35.066,-1972.909003797,-1985.8651821201,-1997.720082148,-1830.873596665 -gdb_90718,CC1CC2C1CC21CC1,3.94148,1.1079,1.01177,0.1342,90.04,-0.2534,0.088,0.3414,1300.6778,0.206315,-351.120904,-351.112302,-351.111358,-351.154429,34.336,-2193.855550206,-2208.9000784811,-2221.940970519,-2039.1519913821 -gdb_90719,CC1CC2C1CC21CO1,4.03666,1.11114,1.01282,1.8826,82.42,-0.254,0.0727,0.3267,1255.9815,0.182325,-387.046545,-387.038221,-387.037277,-387.079676,32.725,-2010.861375626,-2024.3026184061,-2036.157518434,-1869.0255163561 -gdb_90720,CC1CC2C1OC21CC1,4.28609,1.12414,1.03781,1.5354,82.9,-0.2213,0.0764,0.2977,1248.9848,0.182161,-387.045969,-387.037604,-387.03666,-387.07902,32.988,-2010.4999304421,-2023.9154453531,-2035.770345381,-1868.6138704521 -gdb_90721,CC1CC2N1CC21CO1,4.18705,1.13334,1.03435,2.4137,79.12,-0.2192,0.0671,0.2864,1220.6785,0.170715,-403.08274,-403.074577,-403.073633,-403.115617,31.835,-1884.969892537,-1897.622984013,-1908.884888036,-1749.352019948 -gdb_90722,CC1OC2C1CC21CC1,4.12323,1.14906,1.04359,1.5559,83.34,-0.2363,0.0747,0.311,1239.2994,0.182476,-387.048696,-387.040357,-387.039412,-387.081707,32.754,-2012.2111474851,-2025.64297763,-2037.497250149,-1870.299987135 -gdb_90723,CC1OC2C1CC21CN1,4.19261,1.15023,1.04251,1.2113,79.6,-0.2344,0.0657,0.3,1215.2631,0.171271,-403.089846,-403.081679,-403.080734,-403.122698,31.842,-1889.4289714911,-1902.079552931,-1913.340829445,-1753.795411177 -gdb_90724,CC1OC2C1CC21CO1,4.28287,1.14622,1.03893,2.0407,75.62,-0.2409,0.056,0.2969,1198.7669,0.158428,-422.972269,-422.964185,-422.96324,-423.005081,31.169,-1827.9192842931,-1839.7333962361,-1850.401676745,-1698.9981877521 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-gdb_90833,CC1CC2C3N4CC13C24,3.10495,1.80025,1.40152,2.0865,82,-0.2187,0.0797,0.2984,981.7745,0.173038,-365.907263,-365.900308,-365.899364,-365.938236,29.18,-1911.532348507,-1924.9440983641,-1936.206002387,-1774.9757224541 -gdb_90834,CC1CN2C3C4CC13C24,3.07048,1.84848,1.42095,1.6209,82.05,-0.2141,0.0806,0.2947,973.5934,0.173056,-365.908699,-365.901773,-365.900829,-365.939592,29.156,-1912.433451431,-1925.863399049,-1937.125303072,-1775.826624658 -gdb_90835,CC1CN2C3C4NC13C24,3.06853,1.8854,1.4396,1.521,78.18,-0.214,0.0578,0.2718,947.7279,0.161414,-381.935891,-381.929054,-381.92811,-381.96674,28.591,-1780.8925048151,-1793.4891204811,-1804.158028499,-1650.6354416131 -gdb_90836,CC1CN2C3C4OC13C24,3.07032,1.91028,1.45202,1.2882,74.04,-0.2259,0.0501,0.276,927.5445,0.148245,-401.809072,-401.802275,-401.801331,-401.839897,28.251,-1713.5833794391,-1725.3165427211,-1735.392454734,-1590.048820154 -gdb_90837,CC1OC2C3C4CC13C24,3.20975,1.83244,1.44642,1.5143,78.82,-0.2368,0.0869,0.3237,948.3039,0.160865,-385.800632,-385.793886,-385.792941,-385.831364,28.404,-1856.8913748231,-1869.545721317,-1880.214001826,-1726.921083234 -gdb_90838,CC1OC2C3C4OC13C24,3.21538,1.89687,1.48079,0.874,70.83,-0.2352,0.0611,0.2963,901.225,0.136098,-421.702092,-421.695461,-421.694517,-421.732772,27.516,-1658.7234051141,-1669.6721821461,-1679.155098154,-1541.835421157 -gdb_90839,CC1OC2C3N4CC13C24,3.33218,1.81186,1.44662,1.6984,74.9,-0.2296,0.0735,0.3031,930.9731,0.148852,-401.824488,-401.817794,-401.81685,-401.855225,27.812,-1723.257058183,-1735.054854892,-1745.130766905,-1599.667278106 -gdb_90840,CN1CC2C3N4CC13C24,3.19774,1.89459,1.46101,1.7308,78.8,-0.2111,0.0762,0.2873,935.9747,0.161074,-381.934544,-381.927705,-381.926761,-381.965401,28.443,-1780.047250192,-1792.64261084,-1803.311518858,-1649.795207062 -gdb_90841,OC1CC2C3C4CC13C24,3.05595,1.86192,1.43203,1.3508,79.19,-0.2585,0.0769,0.3354,944.7448,0.16131,-385.804118,-385.797341,-385.796397,-385.834932,28.59,-1859.0788711971,-1871.7137649121,-1882.38267293,-1729.1600353461 -gdb_90842,OC1CC2C3C4CC13N24,3.10032,1.93497,1.49093,2.2428,75.12,-0.2387,0.0868,0.3255,906.1035,0.149995,-401.846321,-401.839837,-401.838893,-401.876871,27.521,-1736.9574621801,-1748.887035779,-1758.962947792,-1613.25033792 -gdb_90843,OC1CC2C3C4OC13C24,3.07082,1.92459,1.46656,3.0855,71.03,-0.2312,0.0638,0.295,898.0003,0.136642,-421.707673,-421.701025,-421.700081,-421.738412,27.642,-1662.2255328431,-1673.1636422221,-1682.64655823,-1545.374571917 -gdb_90844,OC1CC2C3N4CC13C24,3.16744,1.84001,1.4313,2.8325,75.09,-0.221,0.0682,0.2892,927.197,0.149488,-401.830439,-401.823744,-401.8228,-401.861229,27.928,-1726.9913642421,-1738.7885334421,-1748.864445455,-1603.4348421421 -gdb_90845,OC1CN2C3C4CC13C24,3.127,1.89294,1.45235,1.5403,75.08,-0.2144,0.0682,0.2826,918.8201,0.14944,-401.831927,-401.825244,-401.8243,-401.862653,27.936,-1727.925097634,-1739.729796942,-1749.805708955,-1604.3284149581 -gdb_90846,OC1CN2C3C4NC13C24,3.13406,1.92522,1.46949,2.4391,71.29,-0.2151,0.0524,0.2676,894.3882,0.137701,-417.85778,-417.851183,-417.850239,-417.888459,27.389,-1595.543916467,-1606.513401296,-1615.996317304,-1478.2951148351 -gdb_90847,OC1CN2C3C4OC13C24,3.16546,1.93124,1.47827,1.0865,66.93,-0.2277,0.0396,0.2673,875.2855,0.124745,-437.732415,-437.725927,-437.724983,-437.762993,26.903,-1529.147189177,-1539.2965197431,-1548.186439746,-1418.572573269 -gdb_90848,CC1CC2C3C=CC1C23,2.9118,1.74953,1.44124,0.3395,85.08,-0.2196,0.0179,0.2375,999.6614,0.185894,-349.964643,-349.957515,-349.956571,-349.99567,30.383,-2096.1429862711,-2110.3353573241,-2122.190257352,-1953.2428717371 -gdb_90849,CC1OC2C3C=CC1C23,2.97505,1.85829,1.52151,1.2352,78.34,-0.2135,0.0142,0.2277,937.9089,0.16159,-385.885374,-385.878492,-385.877548,-385.916223,28.911,-1910.0677425011,-1922.636747771,-1933.305655789,-1780.170869465 -gdb_90850,OC1CC2C3C1N=CN23,3.24068,1.78611,1.54198,2.5513,69.79,-0.2383,-0.0072,0.2311,888.0602,0.139133,-417.98964,-417.983015,-417.982071,-418.020364,27.186,-1678.2872532071,-1689.2391677841,-1698.722083792,-1561.0666894801 -gdb_90851,OC1CC2C3C=CC1C23,2.96019,1.79165,1.47133,1.5264,77.78,-0.2209,0.019,0.2398,943.8037,0.162325,-385.889495,-385.882574,-385.88163,-385.920387,29.202,-1912.6537070901,-1925.198239509,-1935.867147527,-1782.7838169411 -gdb_90852,OC1CC2C3C=CC1N23,3.04054,1.82539,1.4893,2.0274,74.22,-0.2128,0.008,0.2208,918.3051,0.150656,-401.931489,-401.924674,-401.92373,-401.962338,28.309,-1790.4011486921,-1802.123016812,-1812.198928825,-1666.881649623 -gdb_90853,OC1CN2C3C=CC1C23,3.02056,1.83085,1.50801,0.921,74.13,-0.2168,0.002,0.2188,913.1573,0.15049,-401.924211,-401.917394,-401.91645,-401.955047,28.376,-1785.83413819,-1797.5547512921,-1807.630663305,-1662.306481504 -gdb_90854,CC1CC2C3C=CC2C13,3.74399,1.42568,1.32743,0.3273,85.91,-0.2139,0.0176,0.2315,1058.1005,0.185448,-349.940335,-349.933218,-349.932274,-349.971381,30.263,-2080.889497499,-2095.0887711511,-2106.943671179,-1938.0013056361 -gdb_90855,CC1OC2C3C=CC2C13,4.03112,1.45064,1.3679,1.1501,79.29,-0.2208,0.0119,0.2327,1005.3516,0.161344,-385.865172,-385.858316,-385.857372,-385.895979,28.882,-1897.390805683,-1909.976126187,-1920.645034205,-1767.467577269 -gdb_90856,OC1CC2C3C=CC2C13,3.80334,1.46234,1.35377,1.4515,78.71,-0.2163,0.0147,0.231,998.3555,0.161977,-385.864635,-385.857789,-385.856845,-385.895484,28.987,-1897.0538333501,-1909.6454289441,-1920.314336962,-1767.1569603141 -gdb_90857,OC1CN2C3C=CC2C13,3.93461,1.49145,1.3846,1.4482,74.83,-0.2159,0.0042,0.2201,967.7246,0.150038,-401.893311,-401.886564,-401.88562,-401.924071,28.33,-1766.44411009,-1778.208648822,-1788.284560835,-1642.8687627201 -gdb_90858,CC1CC2C3CC(=C1)C23,3.58466,1.41869,1.19525,0.6986,88.78,-0.2198,-0.0009,0.2189,1111.9697,0.184327,-349.89741,-349.889883,-349.888939,-349.92884,31.454,-2053.953673674,-2067.8956686361,-2079.750568664,-1911.306445267 -gdb_90859,CC1CC2C3N2CC3=C1,3.68841,1.42235,1.20822,1.5833,85.14,-0.2244,-0.0105,0.2139,1085.7455,0.172535,-365.929804,-365.922352,-365.921407,-365.961197,30.751,-1925.677028876,-1938.7769067601,-1950.038183274,-1789.3839566031 -gdb_90860,CC1CC2C3OC(=N1)C23,3.78055,1.50288,1.26315,3.5133,76,-0.2296,-0.0268,0.2028,1020.2923,0.148155,-401.86887,-401.861709,-401.860765,-401.900038,29.308,-1751.1071626211,-1762.6119126271,-1772.68782464,-1627.7878389231 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-gdb_90881,CC1OC2C3CC(O3)C12,3.28414,1.65316,1.4787,2.6479,73.81,-0.2423,0.0804,0.3227,960.8653,0.161146,-422.984302,-422.977331,-422.976387,-423.015361,28.692,-1835.4701000901,-1847.9826295501,-1858.651537568,-1705.4489802721 -gdb_90882,OC1CC2C3CC(C3)C12,3.07319,1.60129,1.41265,1.265,81.11,-0.2501,0.0713,0.3215,1008.8606,0.185949,-387.060553,-387.053432,-387.052488,-387.091662,30.321,-2019.6515216981,-2033.8476578051,-2045.702557833,-1876.54683923 -gdb_90883,OC1CC2C3CC(O3)C12,3.14597,1.71065,1.49427,2.8503,73.27,-0.2452,0.0721,0.3173,941.2471,0.162261,-422.990135,-422.983473,-422.982529,-423.02089,28.368,-1839.1303600871,-1851.836789828,-1862.505697846,-1708.9184775331 -gdb_90884,CC12CC3C(CC1O)C23,2.35882,1.9265,1.41357,1.3334,80.77,-0.2468,0.0735,0.3203,1010.3326,0.183792,-387.075556,-387.067534,-387.06659,-387.107421,32.896,-2029.0660392251,-2042.6967897231,-2054.551689751,-1886.4357535611 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-gdb_90889,CC1CC2C3CC1(C)C23,2.31379,1.8809,1.37749,0.2466,87.73,-0.2469,0.0833,0.3302,1065.9052,0.207364,-351.149904,-351.141715,-351.140771,-351.181804,34.061,-2212.053311206,-2227.3570006981,-2240.397892736,-2056.3300502571 -gdb_90890,CC1CC2C3CC1(O)C23,2.37627,1.8961,1.39944,1.1491,80.4,-0.2408,0.0679,0.3087,1018.1867,0.183563,-387.075859,-387.067833,-387.066889,-387.107679,33.049,-2029.256174452,-2042.8844149141,-2054.739314942,-1886.5976508831 -gdb_90891,CC1CC2C3N2CC13C,2.36944,1.89495,1.37905,1.917,83.84,-0.2199,0.0767,0.2967,1043.6318,0.195744,-367.187287,-367.179216,-367.178272,-367.219125,33.18,-2086.9073088091,-2101.3958641101,-2113.843760143,-1937.5225162691 -gdb_90892,CC1CC2C3N2CC13O,2.43391,1.90884,1.40166,2.5411,76.6,-0.2188,0.0587,0.2774,996.0993,0.171799,-403.112323,-403.104386,-403.103442,-403.144118,32.228,-1903.533491284,-1916.328399794,-1927.590303817,-1767.2366539571 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-gdb_90897,CC1OC2C3CC1(O)C23,2.39446,1.99566,1.45483,1.0485,73.52,-0.2291,0.0628,0.292,964.2931,0.159351,-422.995506,-422.987721,-422.986777,-423.027164,31.578,-1842.500710926,-1854.5024480601,-1865.171356078,-1712.8554689991 -gdb_90898,CC1OC2C3OC1(C)C23,2.38264,2.10502,1.49216,2.0709,73.58,-0.2145,0.0741,0.2886,954.7593,0.158717,-422.989433,-422.981678,-422.980734,-423.021095,31.254,-1838.6898487691,-1850.710411173,-1861.379319191,-1709.047116878 -gdb_90899,CN1CC2C3N2CC13C,2.48949,1.95639,1.43054,1.4854,81.01,-0.2036,0.0779,0.2814,1000.7517,0.18395,-383.220669,-383.212783,-383.211839,-383.25232,32.258,-1959.250642903,-1972.966107116,-1984.821007144,-1816.125880147 -gdb_90900,OC1CC2C3CC1(O)C23,2.44946,1.93382,1.43535,2.052,73.35,-0.2396,0.0644,0.304,961.9811,0.160472,-423.002202,-422.994571,-422.993627,-423.033699,31.531,-1846.7025111901,-1858.8008847101,-1869.469792728,-1716.956240314 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-gdb_91121,CC1CC2C3CCC2C13,3.50992,1.36875,1.28092,0.0626,88.52,-0.2726,0.0927,0.3653,1123.5488,0.20984,-351.168366,-351.160936,-351.159992,-351.199761,31.343,-2223.638382364,-2239.4183511871,-2252.459243225,-2067.5982293701 -gdb_91122,CC1CC2C3COC2C13,3.6355,1.39187,1.29609,1.7106,81.09,-0.2279,0.0872,0.3151,1075.0566,0.185714,-387.084748,-387.07755,-387.076606,-387.116016,29.927,-2034.8341019531,-2048.9819198671,-2060.836819895,-1891.8291934161 -gdb_91123,CC1OC2C3CCC2C13,3.75379,1.39004,1.31231,1.5259,81.32,-0.2273,0.0935,0.3208,1072.6461,0.18573,-387.089414,-387.082216,-387.081272,-387.120614,30.006,-2037.762058947,-2051.909876861,-2063.764776889,-1894.714479798 -gdb_91124,CC1OC2C3COC2C13,3.88675,1.41461,1.33098,1.4993,74.03,-0.219,0.0874,0.3065,1023.6548,0.1614,-423.004209,-422.997224,-422.99628,-423.035304,28.641,-1847.9619217531,-1860.4656660871,-1871.134574105,-1717.9633922591 -gdb_91125,OC1CC2C3CCC2C13,3.55679,1.40644,1.30635,1.2838,81.4,-0.2564,0.083,0.3393,1061.5975,0.186361,-387.09346,-387.086299,-387.085355,-387.124652,30.089,-2040.300960361,-2054.4719961081,-2066.326896136,-1897.24836114 -gdb_91126,OC1CC2C3COC2C13,3.68486,1.43229,1.32414,2.8174,74.04,-0.2303,0.0753,0.3055,1012.9308,0.162222,-423.009509,-423.002591,-423.001647,-423.040568,28.648,-1851.2877194531,-1863.8335068901,-1874.502414908,-1721.2665996351 -gdb_91127,CC1CC2C3CCC3C12,2.73676,1.50592,1.33012,0.131,88.13,-0.2429,0.0756,0.3185,1108.6835,0.207846,-351.105552,-351.09756,-351.096616,-351.137688,32.879,-2184.222032038,-2199.6493408031,-2212.690232841,-2028.6468632131 -gdb_91128,CC1CC2C3COC3C12,2.72221,1.66772,1.42975,1.6774,80.97,-0.2396,0.0624,0.302,1024.3266,0.184303,-387.033064,-387.025489,-387.024545,-387.064839,30.89,-2002.4019267971,-2016.3131738181,-2028.168073846,-1859.7151653231 -gdb_91129,CC1CC2C3OCC3C12,2.75836,1.5669,1.38244,1.7194,80.84,-0.2389,0.0695,0.3085,1049.4173,0.184228,-387.030683,-387.02299,-387.022046,-387.062739,30.995,-2000.9078278681,-2014.7450288271,-2026.599928855,-1858.3973964231 -gdb_91130,CC1CC2C3OCC3N12,2.8261,1.6381,1.42702,0.7921,77.75,-0.2068,0.0596,0.2664,1008.1171,0.172389,-403.066418,-403.058823,-403.057879,-403.098467,30.225,-1874.7276906391,-1887.7372072271,-1898.99911125,-1738.5902405981 -gdb_91131,CC1CN2C3COC3C12,2.77493,1.71033,1.4625,0.3052,77.6,-0.2109,0.051,0.2619,992.9276,0.172698,-403.068432,-403.060978,-403.060033,-403.100182,29.935,-1875.991493765,-1889.089489122,-1900.350765636,-1739.6664185331 -gdb_91132,CC1OC2C3CCC3C12,2.61367,1.68248,1.45495,1.5654,80.91,-0.2372,0.0736,0.3108,1023.2013,0.184182,-387.034049,-387.02638,-387.025436,-387.066082,31.077,-2003.020023162,-2016.872284337,-2028.727184365,-1860.49515901 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-gdb_91161,CC1OC2C=CC1C2=O,2.80095,1.64004,1.5263,2.6406,72.68,-0.2309,-0.0149,0.2159,951.4837,0.136744,-421.838039,-421.830741,-421.829797,-421.869517,28.993,-1744.0313711371,-1754.561599666,-1764.044515674,-1627.6441393621 -gdb_91162,CN1CC2C=CC1C2=O,2.70425,1.64897,1.52729,3.1712,76.72,-0.2098,-0.0028,0.2071,968.7599,0.14923,-401.949043,-401.941603,-401.940659,-401.9807,29.474,-1801.4164416781,-1812.746116673,-1822.822028686,-1678.403969881 -gdb_91163,OC1CC2C=CC1C2=O,2.72109,1.6158,1.51721,2.812,72.12,-0.2423,-0.0048,0.2375,947.9651,0.137474,-421.84343,-421.836108,-421.835164,-421.874998,29.142,-1747.4142721561,-1757.9294404691,-1767.412356477,-1631.0835161911 -gdb_91164,CC1C2CC(O)C1C=C2,2.35534,1.77353,1.47988,1.41,81.49,-0.2335,0.02,0.2536,1013.3214,0.184834,-387.097419,-387.089536,-387.088592,-387.129068,32.649,-2042.7852684921,-2056.5032427411,-2068.358142769,-1900.0194408841 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-gdb_91169,OC1CC2C=CC1C2O,2.37382,1.80878,1.49614,1.8519,74.49,-0.2323,0.024,0.2564,968.5181,0.161182,-423.026073,-423.018382,-423.017438,-423.05765,31.446,-1861.6817785291,-1873.742501509,-1884.411409527,-1731.9857083731 -gdb_91170,CC1CC2C=CC1C=C2,2.61457,1.68881,1.66771,0.3156,85.3,-0.2266,0.0114,0.238,982.9674,0.185948,-349.973023,-349.965762,-349.964818,-350.004041,31.137,-2101.4015116911,-2115.5104240471,-2127.365324075,-1958.495749576 -gdb_91171,CC1OC2C=CC1C=C2,2.6927,1.76176,1.75271,1.2055,78.56,-0.2262,-0.0057,0.2205,927.424,0.161247,-385.891734,-385.884632,-385.883688,-385.922626,30.019,-1914.058699741,-1926.489653031,-1937.158561049,-1784.188809592 -gdb_91172,OC1CC2C=CC1C=C2,2.65477,1.72727,1.70512,1.4878,78,-0.2282,0.0097,0.2379,929.4581,0.162232,-385.897343,-385.890256,-385.889311,-385.928287,30.006,-1917.578397722,-1930.018763647,-1940.687044156,-1787.741138041 -gdb_91173,CC1CC2C=CC3C1C23,2.47977,1.80837,1.7326,0.3511,84.66,-0.2149,0.0191,0.234,960.3538,0.185999,-349.960552,-349.953368,-349.952424,-349.991654,30.36,-2093.5758469521,-2107.7330775011,-2119.587977529,-1950.722795593 -gdb_91174,CC1OC2C=CC3C1C23,2.593,1.85786,1.7924,1.5304,77.53,-0.2202,0.0052,0.2254,910.0162,0.16181,-385.883632,-385.876685,-385.875741,-385.914573,28.954,-1908.974621823,-1921.502839008,-1932.171747026,-1779.135479615 -gdb_91175,OC1CC2C=CC3C1C23,2.49378,1.88792,1.83132,1.7888,77.4,-0.2278,0.0055,0.2334,896.4883,0.16275,-385.888699,-385.881961,-385.881017,-385.919366,28.85,-1912.154209926,-1924.8135764921,-1935.48248451,-1782.143130252 -gdb_91176,OC1CC2C=CC3C1N23,2.5589,1.91204,1.86953,1.2463,73.78,-0.2189,-0.006,0.2128,870.6236,0.151051,-401.930185,-401.923563,-401.922619,-401.960779,27.963,-1789.5828769561,-1801.4258543131,-1811.501766326,-1665.9033630921 -gdb_91177,OC1CC2N=CN3C1C23,2.6192,1.97795,1.90774,1.9468,69.32,-0.2444,-0.014,0.2304,839.2083,0.139462,-417.986896,-417.980371,-417.979427,-418.01751,26.975,-1676.565368511,-1687.580033988,-1697.062949996,-1559.2757787941 -gdb_91178,CC12CC=CC1CC2O,2.0034,1.78987,1.59092,1.4516,82.41,-0.2396,0.0182,0.2578,1028.3227,0.183407,-387.095193,-387.086893,-387.085949,-387.127608,33.497,-2041.3884334581,-2054.8447364541,-2066.699636482,-1899.1032777441 -gdb_91179,CC12OC=NC1CC2O,2.27992,1.76027,1.5489,1.2391,70.5,-0.2532,0.0105,0.2638,971.114,0.148151,-439.092329,-439.084364,-439.083419,-439.124653,30.981,-1754.6538434891,-1765.6534487501,-1775.728733254,-1631.803896523 -gdb_91180,CC1CC2C=CCC12C,2.00222,1.6896,1.53348,0.1584,89.49,-0.2312,0.0284,0.2596,1091.7765,0.206669,-351.167729,-351.159069,-351.158125,-351.200534,34.902,-2223.2386591311,-2238.2467918841,-2251.287683922,-2068.0832938271 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-gdb_91217,CC1OC2CC(=O)C12O,2.22261,1.61112,1.46034,0.5951,68.68,-0.2538,-0.0399,0.214,1007.2045,0.133593,-458.946724,-458.938164,-458.93722,-458.979889,32.012,-1675.5563340391,-1685.2940187011,-1694.776934709,-1559.971686275 -gdb_91218,CN1CC2CC(=O)C12C,2.00384,1.69861,1.55058,2.3024,80.31,-0.2039,-0.0218,0.1821,1045.6078,0.169237,-403.132474,-403.123375,-403.122431,-403.166037,34.046,-1916.178425143,-1928.2441681951,-1939.506072218,-1780.9910237281 -gdb_91219,CN1CC2NC(=O)C12C,2.06593,1.69079,1.58213,3.0894,76.59,-0.2105,0.022,0.2326,1018.3003,0.158906,-419.20366,-419.194853,-419.193909,-419.236777,33.03,-1812.244109473,-1823.6039049001,-1834.272812918,-1683.154213011 -gdb_91220,CN1CC2OC(=N)C12C,2.48521,1.57919,1.30861,3.0369,77.36,-0.2161,0.0271,0.2432,1069.9353,0.158479,-419.174137,-419.165419,-419.164475,-419.207173,32.876,-1793.718161266,-1805.133804994,-1815.802713012,-1664.577436575 -gdb_91221,CN1CC2OC(=O)C12C,2.489,1.57604,1.31802,4.6588,72.11,-0.2217,0.0099,0.2316,1050.3248,0.146532,-439.078281,-439.0697,-439.068756,-439.111289,31.843,-1745.838597057,-1756.451656774,-1766.527568787,-1623.417866247 -gdb_91222,NC12C(O)CC1NC2=O,2.08464,1.65866,1.57175,3.7234,68.78,-0.2215,0.0251,0.2466,985.5318,0.13607,-455.135448,-455.12677,-455.125826,-455.16868,32.481,-1633.107232716,-1642.770243807,-1652.253159815,-1517.204437889 -gdb_91223,NC12C(O)CC1OC2=N,2.07332,1.6932,1.58118,1.3622,69.04,-0.2491,0.0095,0.2586,979.9618,0.136114,-455.116884,-455.108394,-455.10745,-455.149997,31.993,-1621.4581556401,-1631.239138423,-1640.722054431,-1505.480687242 -gdb_91224,NC12C(O)CC1OC2=O,2.10622,1.66267,1.56393,2.5286,64.07,-0.2492,-0.006,0.2432,969.5006,0.124076,-475.019666,-475.01132,-475.010376,-475.052694,31.048,-1572.723924173,-1581.7067155081,-1590.596635511,-1463.430681643 -gdb_91225,OC1CC2CC(=O)C12O,2.226,1.61636,1.4824,3.2386,68.91,-0.2457,-0.0237,0.2219,996.2453,0.134199,-458.945797,-458.937233,-458.936289,-458.979119,32.234,-1674.9746331961,-1684.709807822,-1694.19272383,-1559.4885043451 -gdb_91226,OC1CC2NC(=N)C12O,2.1033,1.68409,1.59388,2.3263,69.87,-0.2367,0.0188,0.2555,974.5623,0.135284,-455.113944,-455.105168,-455.104224,-455.147596,32.648,-1619.6132791801,-1629.2147943891,-1638.697710397,-1503.9740381331 -gdb_91227,OC1CC2NC(=O)C12O,2.11485,1.65503,1.58236,2.6616,64.98,-0.2445,0.011,0.2555,964.7165,0.123533,-475.017731,-475.009349,-475.008404,-475.050657,31.48,-1571.5096942581,-1580.469895269,-1589.359187763,-1462.15244581 -gdb_91228,OC1CC2OC(=N)C12O,2.13499,1.68474,1.54168,2.2577,65.75,-0.2637,0.0002,0.2639,968.0765,0.123242,-474.995462,-474.987093,-474.986149,-475.028469,31.272,-1557.5356963371,-1566.5040549651,-1575.3939749681,-1448.229276118 -gdb_91229,OC1CC2OC(=O)C12O,2.15155,1.66041,1.54396,2.8365,60.78,-0.2729,-0.0167,0.2563,954.6149,0.111298,-494.897128,-494.888969,-494.888025,-494.929991,30.193,-1508.1011648261,-1516.3127476,-1524.6096715981,-1405.441947444 -gdb_91230,CC1CC2C(CC2=O)O1,3.25058,1.27981,1.10307,1.7813,75.29,-0.2386,-0.0268,0.2117,1153.7003,0.159092,-423.048854,-423.040714,-423.039769,-423.081901,31.282,-1875.9770610581,-1887.7560324971,-1898.424313006,-1747.2034291321 -gdb_91231,CC1CC2CC(=O)C2C1,2.39299,1.54092,1.35855,2.8356,81.1,-0.2347,-0.0192,0.2155,1079.6097,0.183521,-387.120361,-387.112083,-387.111139,-387.153143,32.597,-2057.1815799701,-2070.6516881641,-2082.506588192,-1915.1267200591 -gdb_91232,CC1CC2CC(=O)C2O1,2.45653,1.6089,1.37273,3.4178,74.25,-0.226,-0.0316,0.1943,1033.4041,0.159395,-423.040614,-423.032516,-423.031572,-423.073525,31.177,-1870.8063868981,-1882.6117137151,-1893.280621733,-1741.9474137481 -gdb_91233,CC1CC2CC(=O)N2C1,2.48012,1.59625,1.34198,3.6807,78.24,-0.2381,0.0169,0.255,1057.3262,0.173131,-403.184221,-403.176195,-403.17525,-403.216952,31.175,-1948.650133366,-1961.3891935751,-1972.650470089,-1812.9406444631 -gdb_91234,CC1CC2N(CC2=O)C1,3.24181,1.24549,1.06998,2.4675,78.67,-0.2266,-0.0246,0.202,1191.6856,0.17173,-403.157234,-403.149053,-403.148109,-403.190116,31.726,-1931.7155479831,-1944.357344297,-1955.61924832,-1796.100812939 -gdb_91235,CC1CC2NC(=O)C2C1,3.43169,1.16367,1.00539,3.8455,78.97,-0.2423,0.036,0.2783,1237.6686,0.172812,-403.192633,-403.18437,-403.183426,-403.225717,31.959,-1953.928739074,-1966.5190796501,-1977.780983673,-1818.440760848 -gdb_91236,CC1CC2NC(=O)C2O1,2.57693,1.60063,1.3925,4.4276,71.1,-0.2323,0.0226,0.2549,1007.1848,0.148868,-439.113669,-439.105729,-439.104785,-439.146239,30.414,-1768.0448855491,-1779.0601785351,-1789.136090548,-1645.349305797 -gdb_91237,CC1CC2OC(=N)C2C1,3.49687,1.17366,1.02002,2.9578,79.79,-0.2583,0.0292,0.2876,1232.3791,0.172808,-403.170911,-403.162846,-403.161901,-403.203741,31.438,-1940.2979885761,-1953.012575934,-1964.273852448,-1804.650623064 -gdb_91238,CC1CC2OC(=N)C2N1,2.58865,1.58361,1.4191,2.1744,75.45,-0.2255,0.024,0.2495,1019.4838,0.161564,-419.213504,-419.205622,-419.204678,-419.245792,30.85,-1818.4213080691,-1830.361549321,-1841.0304573391,-1688.811206646 -gdb_91239,CC1CC2OC(=N)C2O1,2.62499,1.60241,1.4194,3.1373,72.02,-0.2561,0.0138,0.2699,1002.3586,0.14883,-439.092293,-439.08456,-439.083616,-439.12458,29.889,-1754.6312531651,-1765.776440514,-1775.8523525271,-1631.758088366 -gdb_91240,CC1CC2OC(=O)C2C1,3.51232,1.17389,1.02282,4.4071,74.55,-0.2671,0.0121,0.2792,1209.657,0.160844,-423.0754,-423.067496,-423.066552,-423.108135,30.395,-1892.6349149721,-1904.561978535,-1915.2308865531,-1763.665500238 -gdb_91241,CC1CC2OC(=O)C2N1,2.5909,1.59832,1.42713,3.3552,70.37,-0.2276,0.0064,0.2339,997.3039,0.149548,-439.117372,-439.109636,-439.108692,-439.149608,29.842,-1770.3685513761,-1781.5118561981,-1791.5877682111,-1647.463383618 -gdb_91242,CC1CC2OC(=O)C2O1,2.62156,1.62002,1.42762,4.0199,66.86,-0.2538,-0.004,0.2498,980.0319,0.136836,-458.995879,-458.988291,-458.987346,-459.028114,28.879,-1706.4015389341,-1716.749162344,-1726.2314508431,-1590.2333078 -gdb_91243,CC1OC2CC(=O)C2O1,3.04505,1.3978,1.20422,2.9433,68.71,-0.2355,-0.0348,0.2007,1073.028,0.134958,-458.969523,-458.961574,-458.96063,-459.002713,29.716,-1689.8629117301,-1699.9840043911,-1709.466920399,-1574.2939516911 -gdb_91244,OC1CC2CC(=O)C2C1,2.50236,1.63182,1.46009,2.968,74.6,-0.2313,-0.0116,0.2197,997.1215,0.160259,-423.05063,-423.042832,-423.041888,-423.082782,31.056,-1877.0915170421,-1889.085096559,-1899.754004577,-1747.756264561 -gdb_91245,OC1CC2CC(=O)N2C1,2.56134,1.71178,1.47468,3.4698,71.5,-0.2369,0.0176,0.2545,965.2321,0.149573,-439.111851,-439.10427,-439.103326,-439.143846,29.778,-1766.9040741871,-1778.1446429041,-1788.220554917,-1643.84767676 -gdb_91246,OC1CC2N(CC2=O)C1,3.31474,1.25013,1.06826,2.6056,71.37,-0.2266,-0.0279,0.1986,1138.0708,0.148086,-439.07893,-439.070956,-439.070012,-439.111735,30.593,-1746.2458503981,-1757.239808078,-1767.315720091,-1623.697735261 -gdb_91247,OC1CC2NC(=O)C2C1,2.57632,1.60842,1.43691,4.9732,71.22,-0.2385,0.0394,0.2779,988.276,0.149352,-439.119531,-439.111701,-439.110757,-439.151747,30.564,-1771.723343307,-1782.8076622831,-1792.883574296,-1648.8056253691 -gdb_91248,OC1CC2OC(=N)C2C1,2.62801,1.60742,1.46048,3.8816,72.06,-0.2543,0.0338,0.2881,984.9703,0.149321,-439.098338,-439.090685,-439.089741,-439.130365,30.054,-1758.4245450701,-1769.619933139,-1779.695845152,-1635.388227931 -gdb_91249,OC1CC2OC(=O)C2C1,2.63522,1.63707,1.48053,5.0059,66.98,-0.2637,0.0173,0.2811,957.6154,0.137365,-459.00369,-458.99621,-458.995266,-459.035614,28.989,-1711.3030117331,-1721.718406115,-1731.201322123,-1594.9396253001 -gdb_91250,CC1CC2CC(=O)C=C12,3.59049,1.18266,0.96652,4.2615,84.24,-0.2316,-0.0365,0.1951,1238.9943,0.159901,-385.909346,-385.901318,-385.900374,-385.941982,31.184,-1925.1103882491,-1936.9602682051,-1947.629176223,-1796.3348737961 -gdb_91251,CC1CC2NC(=O)C=C12,3.80608,1.20507,0.997,4.6082,80.07,-0.2399,-0.0263,0.2136,1195.2101,0.149201,-401.974553,-401.9668,-401.965856,-402.006694,30.425,-1817.4241962681,-1828.557460946,-1838.633372959,-1694.715438827 -gdb_91252,CC1CC2OC(=N)C=C12,3.8192,1.22849,1.02209,3.9769,82.51,-0.2369,-0.0301,0.2068,1184.0763,0.148829,-401.947181,-401.939496,-401.938552,-401.979297,30.129,-1800.2480199201,-1811.4239552101,-1821.499867223,-1677.523574754 -gdb_91253,CC1CC2OC(=O)C=C12,3.85065,1.22576,1.02191,5.3571,76.07,-0.2642,-0.043,0.2212,1162.4604,0.136725,-421.850216,-421.842689,-421.841745,-421.882248,29.141,-1751.6725482301,-1762.059077198,-1771.5419932061,-1635.632956441 -gdb_91254,CC1OC2CC(=O)C=C12,3.77044,1.21042,1.01335,3.0546,76.58,-0.2426,-0.052,0.1906,1168.9887,0.135782,-421.823849,-421.816085,-421.815141,-421.856243,29.696,-1735.1270184271,-1745.3648277621,-1754.84774377,-1619.314584896 -gdb_91255,CN1CC2CC(=O)C=C12,3.80043,1.20501,0.97491,5.1964,82.75,-0.2183,-0.0169,0.2014,1205.1062,0.148726,-401.952281,-401.944289,-401.943345,-401.984954,30.263,-1803.4483158201,-1814.4316058471,-1824.50751786,-1681.0733931671 -gdb_91256,CN1CC2NC(=O)C=C12,4.01902,1.23264,1.00798,4.8523,77.9,-0.2204,-0.014,0.2064,1159.3482,0.137827,-418.011561,-418.003873,-418.002929,-418.043716,29.471,-1692.042877996,-1702.327750506,-1711.810666514,-1575.720279648 -gdb_91257,CN1CC2OC(=N)C=C12,4.04863,1.25369,1.03093,4.3005,80.17,-0.2181,-0.0169,0.2012,1150.1546,0.137171,-417.981728,-417.974047,-417.973102,-418.013914,29.394,-1673.322401999,-1683.611667072,-1693.093955571,-1557.01925643 -gdb_91258,C[NH+]1C[C-]2OC(=O)C=C12,2.23842,1.28874,0.93928,7.4339,79.89,-0.1831,-0.0196,0.1636,1239.9029,0.122926,-437.841902,-437.833067,-437.832123,-437.876414,31.54,-1597.8512670601,-1606.5278340031,-1615.4177540061,-1489.745271558 -gdb_91259,[NH3+]C1C[C-]2OC(=O)C=C12,2.48572,0.87004,0.66131,2.4618,79.63,-0.2258,-0.0477,0.1782,1646.2963,0.118892,-437.884613,-437.873395,-437.872451,-437.923468,36.695,-1624.6528039591,-1631.8340169551,-1640.7239369581,-1519.2720800441 -gdb_91260,OC1CC2CC(=O)C=C12,3.73562,1.17487,0.96792,4.2269,77.07,-0.2341,-0.0407,0.1935,1188.5335,0.13631,-421.83105,-421.823242,-421.822298,-421.863532,29.982,-1739.6457107361,-1749.8559096751,-1759.338825683,-1623.8884979971 -gdb_91261,OC1CC2OC(=N)C=C12,3.94706,1.22732,1.02873,4.0784,75.41,-0.2403,-0.0355,0.2049,1130.9916,0.125177,-437.868246,-437.86076,-437.859816,-437.900255,28.946,-1614.3823641561,-1623.90544074,-1632.795360743,-1504.7057136271 -gdb_91262,CC1CC2CC(=N)OC12,2.82439,1.45366,1.17389,3.1605,79.68,-0.252,0.0313,0.2833,1123.6641,0.172691,-403.170608,-403.162547,-403.161603,-403.203512,31.411,-1940.1078533491,-1952.8249507431,-1964.086854766,-1804.5069235031 -gdb_91263,CC1CC2CC(=O)CC12,2.69355,1.36346,1.14928,2.9421,81.34,-0.2349,-0.013,0.2218,1165.2972,0.183528,-387.120503,-387.112224,-387.111279,-387.153869,32.515,-2057.270686248,-2070.7401669331,-2082.594439452,-1915.5822915931 -gdb_91264,CC1CC2CC(=O)NC12,2.92376,1.36321,1.1194,3.8254,78.96,-0.2385,0.0377,0.2762,1152.061,0.173188,-403.196692,-403.188622,-403.187678,-403.229456,31.681,-1956.4757981051,-1969.1872479181,-1980.449151941,-1820.7870169991 -gdb_91265,CC1CC2CC(=O)OC12,2.87825,1.43864,1.16301,4.2532,74.78,-0.2641,0.0154,0.2795,1109.5503,0.160612,-423.073418,-423.065559,-423.064615,-423.106069,30.418,-1891.3911921341,-1903.3464936021,-1914.0154016201,-1762.3690666441 -gdb_91266,CC1CC2NC(=O)CC12,2.75052,1.42169,1.23333,3.8206,78.24,-0.2372,0.0382,0.2755,1102.9687,0.173182,-403.193912,-403.185829,-403.184885,-403.226858,31.68,-1954.731323085,-1967.4346152811,-1978.696519304,-1819.156748617 -gdb_91267,CC1CC2NC(=O)NC12,3.13882,1.35195,1.12518,3.9822,75.21,-0.2362,0.0633,0.2995,1127.7969,0.161758,-419.254991,-419.246945,-419.246001,-419.287552,31.474,-1844.4547739521,-1856.292103728,-1866.961011746,-1715.015982486 -gdb_91268,CC1CC2NC(=O)OC12,2.9682,1.46154,1.19638,4.8475,71.14,-0.2548,0.0524,0.3072,1073.515,0.149415,-439.133681,-439.125853,-439.124908,-439.166504,29.982,-1780.6025956571,-1791.6881696511,-1801.7634541551,-1658.065775682 -gdb_91269,CC1CC2OC(=N)CC12,2.69238,1.47395,1.27198,3.209,79.08,-0.2514,0.031,0.2824,1090.0422,0.172724,-403.16821,-403.16016,-403.159216,-403.201439,31.371,-1938.6030867671,-1951.3270867601,-1962.588990783,-1803.206097346 -gdb_91270,CC1CC2OC(=N)OC12,3.04468,1.46349,1.20593,4.2775,72.56,-0.2518,0.0563,0.3081,1073.3893,0.148936,-439.102634,-439.094895,-439.09395,-439.135402,29.666,-1761.1203237341,-1772.261746029,-1782.3370305331,-1638.548990764 -gdb_91271,CC1CC2OC(=O)CC12,2.80524,1.42318,1.22272,4.4179,74.12,-0.2626,0.0157,0.2784,1091.8021,0.160501,-423.071049,-423.063119,-423.062175,-423.105018,30.418,-1889.9046233131,-1901.815371642,-1912.4842796601,-1761.709554685 -gdb_91272,CC1CC2OC(=O)NC12,3.22036,1.36243,1.14122,4.95,71.36,-0.2568,0.0563,0.3131,1103.4383,0.1494,-439.134698,-439.126902,-439.125958,-439.167213,30.029,-1781.2407723101,-1792.346426592,-1802.4223386051,-1658.510679563 -gdb_91273,CC1CC2OC(=O)OC12,3.06851,1.46294,1.20688,5.1492,67.48,-0.2912,0.0415,0.3327,1053.1815,0.137082,-459.011054,-459.003538,-459.002594,-459.04361,28.473,-1715.9239880091,-1726.316792067,-1735.799708075,-1599.957187264 -gdb_91274,CC1NC2CC(=O)OC12,2.92341,1.46846,1.19635,4.9761,71.68,-0.2399,0.0168,0.2567,1074.9314,0.149038,-439.116173,-439.108416,-439.107472,-439.148702,29.859,-1769.616168085,-1780.746295218,-1790.822207231,-1646.8948604641 -gdb_91275,CC1OC2CC(=N)OC12,2.84193,1.53039,1.25831,2.8938,72.66,-0.2597,0.0238,0.2836,1048.9401,0.148602,-439.096508,-439.088703,-439.087759,-439.129231,29.832,-1757.2762036,-1768.376210301,-1778.452122314,-1634.6766327251 -gdb_91276,CC1OC2CC(=O)CC12,2.635,1.48937,1.26941,3.1588,74.39,-0.2389,-0.0183,0.2206,1071.4937,0.159542,-423.049481,-423.041475,-423.040531,-423.082485,30.905,-1876.3705092011,-1888.233566846,-1898.902474864,-1747.5698943881 -gdb_91277,CC1OC2CC(=O)NC12,2.93876,1.43451,1.20173,3.7094,71.99,-0.2428,0.03,0.2728,1074.971,0.148977,-439.123062,-439.115191,-439.114247,-439.155788,30.178,-1773.9390775861,-1784.997668693,-1795.073580706,-1651.341389238 -gdb_91278,CC1OC2CC(=O)OC12,2.91172,1.50804,1.24341,3.5222,67.86,-0.2626,0.0073,0.2699,1036.1379,0.13644,-458.999127,-458.991491,-458.990547,-459.031688,28.878,-1708.4396881661,-1718.757191144,-1728.240107152,-1592.476024966 -gdb_91279,CN1CC2NC(=O)CC12,3.47204,1.25507,1.07494,4.2164,76.79,-0.2196,0.0384,0.258,1164.8167,0.160993,-419.231935,-419.223885,-419.222941,-419.264698,30.926,-1829.986926448,-1841.821746188,-1852.490654206,-1700.6748918 -gdb_91280,CN1CC2OC(=N)CC12,3.43956,1.28821,1.11345,3.6245,77.72,-0.2239,0.033,0.2569,1149.124,0.160562,-419.205332,-419.197354,-419.196409,-419.238072,30.598,-1813.293304521,-1825.173304909,-1835.841585418,-1683.966837166 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-gdb_91289,OC1CC2OC(=N)CC12,2.72409,1.52897,1.32108,2.9645,71.98,-0.2595,0.0207,0.2802,1025.5499,0.149121,-439.093614,-439.08584,-439.084896,-439.126699,30.115,-1755.4601925541,-1766.5796520341,-1776.655564047,-1633.087779937 -gdb_91290,OC1CC2OC(=N)OC12,3.13489,1.49148,1.22268,3.6373,65.18,-0.2585,0.0418,0.3003,1015.9522,0.125631,-475.026944,-475.019671,-475.018726,-475.059083,28.181,-1577.2909346751,-1586.947043167,-1595.836335661,-1467.439836644 -gdb_91291,OC1CC2OC(=O)CC12,2.84061,1.4794,1.28346,3.7506,67.07,-0.2689,0.0082,0.2772,1021.3378,0.136782,-458.996313,-458.988624,-458.98768,-459.029539,29.281,-1706.6738778401,-1716.9581228411,-1726.4410388491,-1591.127508125 -gdb_91292,OC1CC2OC(=O)NC12,3.27004,1.39731,1.16269,3.5346,63.92,-0.2629,0.0423,0.3052,1041.3487,0.126267,-475.059898,-475.052604,-475.05166,-475.091936,28.342,-1597.9698662611,-1607.612797064,-1616.5027170671,-1488.055389821 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-gdb_91489,CC1CC2CC11CCC21,2.40147,1.79614,1.44103,0.1209,89.93,-0.2298,0.0826,0.3124,1053.5515,0.208543,-351.076876,-351.069278,-351.068333,-351.108227,32.584,-2166.2275839541,-2181.9021312651,-2194.942395794,-2010.1598205641 -gdb_91490,CC1CC2CC11COC21,2.47078,1.8216,1.46055,1.7772,82.26,-0.2433,0.0568,0.3001,1008.8205,0.184338,-386.985965,-386.978538,-386.977594,-387.017271,31.154,-1972.8468804061,-1986.8509987591,-1998.705898787,-1829.8658172111 -gdb_91491,CC1CC2CC11OCC21,2.44375,1.85327,1.45478,1.7704,82.13,-0.2357,0.0592,0.2949,1008.8702,0.184434,-386.983237,-386.975814,-386.97487,-387.014518,31.257,-1971.135035854,-1985.1416642431,-1996.996564271,-1828.1382849341 -gdb_91492,CC1CC2OC11CCC21,2.52434,1.81604,1.4673,1.8529,82.44,-0.2323,0.0587,0.291,1008.9802,0.183806,-386.989249,-386.981723,-386.980779,-387.020601,31.65,-1974.907619962,-1988.849614924,-2000.704514952,-1831.955422181 -gdb_91493,CC1CC2OC11COC21,2.58683,1.83053,1.47421,0.6507,75.22,-0.2479,0.0263,0.2742,970.036,0.159384,-422.892056,-422.884653,-422.883709,-422.923426,30.344,-1777.5849048761,-1789.826350448,-1800.4952584661,-1647.758940357 -gdb_91494,CC1CN2CC11OCC21,2.48085,1.88366,1.46238,0.8482,78.59,-0.2205,0.0369,0.2573,985.7137,0.172387,-403.000726,-402.993317,-402.992373,-403.032026,30.796,-1833.505369411,-1846.631602673,-1857.893506696,-1696.897915129 -gdb_91495,CC1OC2CC11CCC21,2.54518,1.80138,1.47135,1.5945,82.8,-0.2285,0.0707,0.2992,1007.7667,0.18417,-386.999012,-386.991595,-386.99065,-387.030269,31.312,-1981.033990329,-1995.044383772,-2006.898656291,-1838.022179193 -gdb_91496,CC1OC2CC11COC21,2.62279,1.82883,1.49073,2.3311,75.22,-0.2335,0.0439,0.2773,963.1439,0.159938,-422.907218,-422.899994,-422.89905,-422.938387,29.868,-1787.0991963341,-1799.452966017,-1810.121874035,-1657.147102506 -gdb_91497,CC1OC2CC11OCC21,2.58926,1.85828,1.48482,0.9008,75.24,-0.2395,0.044,0.2835,963.3796,0.159949,-422.903605,-422.896356,-422.895412,-422.934794,30.014,-1784.8320063171,-1797.1700882751,-1807.838996293,-1654.8924626691 -gdb_91498,CN1CC2CC11COC21,2.52398,1.93424,1.53012,2.3764,79.58,-0.2018,0.0567,0.2585,963.0202,0.172066,-403.016913,-403.009562,-403.008618,-403.048172,30.405,-1843.662857594,-1856.8254863781,-1868.087390401,-1707.0296754431 -gdb_91499,OC1CC2CC11CCC21,2.49634,1.80454,1.47762,1.2548,82.98,-0.2344,0.0731,0.3075,998.9404,0.184834,-387.002603,-386.995234,-386.99429,-387.033775,31.433,-1983.2873751481,-1997.327889023,-2009.182789051,-1840.2222257471 -gdb_91500,OC1CC2CC11COC21,2.56836,1.83036,1.49959,1.362,75.29,-0.2463,0.0552,0.3015,953.9255,0.16069,-422.91173,-422.904531,-422.903586,-422.942874,29.982,-1789.930516942,-1802.2999743501,-1812.968254859,-1659.962735389 -gdb_91501,OC1CC2CC11OCC21,2.56376,1.84227,1.48493,1.2875,74.94,-0.2365,0.0499,0.2863,956.284,0.160874,-422.909732,-422.902614,-422.90167,-422.940749,29.984,-1788.6767539601,-1801.0970395971,-1811.7659476151,-1658.6292787641 -gdb_91502,OC1CC2NC11COC21,2.64028,1.82826,1.50627,2.3743,72.11,-0.2381,0.0336,0.2717,933.0044,0.149231,-438.943911,-438.93695,-438.936006,-438.974872,29.152,-1661.5202127271,-1673.149837024,-1683.225749037,-1537.8149709941 -gdb_91503,OC1CC2OC11CCC21,2.62373,1.82727,1.50916,2.245,75.27,-0.2418,0.0492,0.291,953.1578,0.160757,-422.91681,-422.909777,-422.908833,-422.94774,29.93,-1793.1182626621,-1805.5918865641,-1816.260794582,-1663.016194183 -gdb_91504,OC1CC2OC11CNC21,2.67406,1.83984,1.52051,2.4691,72.03,-0.2414,0.03,0.2714,929.9164,0.149201,-438.946395,-438.939436,-438.938491,-438.977326,29.241,-1663.0789450831,-1674.709824398,-1684.785108902,-1539.35487808 -gdb_91505,OC1CC2OC11COC21,2.69114,1.83991,1.5163,1.1494,68.2,-0.2533,0.016,0.2693,914.5392,0.136177,-458.818555,-458.8116,-458.810656,-458.84955,28.735,-1595.1291330181,-1605.873969625,-1615.356885633,-1478.1827907241 -gdb_91506,OC1CN2CC11OCC21,2.6096,1.87148,1.49322,1.095,71.5,-0.224,0.0308,0.2548,932.9487,0.148678,-438.927256,-438.92015,-438.919206,-438.95827,29.582,-1651.069050332,-1662.607685824,-1672.683597837,-1527.397066576 -gdb_91507,CC(=O)C12CC1CC2O,2.50077,1.44381,1.10963,3.7057,76.91,-0.2361,-0.0106,0.2255,1149.2263,0.15766,-423.020076,-423.010992,-423.010048,-423.054088,33.914,-1857.9186070561,-1869.105209999,-1879.774118017,-1729.7505213151 -gdb_91508,CC(=O)C12CN1CC2O,2.64083,1.43575,1.1069,1.2844,72.91,-0.2431,-0.0262,0.2168,1132.4422,0.146082,-439.056833,-439.047878,-439.046934,-439.090735,32.998,-1732.379784025,-1742.7581553761,-1752.834067389,-1610.5200462611 -gdb_91509,CC(=O)C12NC1CC2O,2.60895,1.39868,1.13504,1.9625,73.4,-0.246,-0.0291,0.2169,1128.2757,0.146667,-439.063822,-439.055048,-439.054104,-439.097555,32.67,-1736.7654444261,-1747.2573949061,-1757.333306919,-1614.799657641 -gdb_91510,CC(=O)C12OC1CC2O,2.70682,1.3719,1.14619,3.174,69.38,-0.2511,-0.033,0.2182,1118.1971,0.133339,-458.942045,-458.9332,-458.932256,-458.976064,32.298,-1672.6202194281,-1682.179064025,-1691.661980033,-1557.57146435 -gdb_91511,CC1CC2CC12C(C)=O,2.43643,1.41314,1.09871,2.8781,83.69,-0.2356,-0.0105,0.2251,1203.531,0.18109,-387.094134,-387.084762,-387.083818,-387.128374,35.243,-2040.7239014271,-2053.5075147751,-2065.362414803,-1899.5839496381 -gdb_91512,CC1CC2CC12C(N)=O,2.51633,1.4298,1.10326,3.4374,79.73,-0.2393,0.0264,0.2657,1170.836,0.171009,-403.164782,-403.155671,-403.154727,-403.198491,34.79,-1936.4519859151,-1948.5101988591,-1959.772102882,-1801.3562008141 -gdb_91513,CC1CC2NC12C(C)=O,2.52158,1.39778,1.1205,2.7608,80.83,-0.2326,-0.0222,0.2104,1179.4765,0.1698,-403.135911,-403.126706,-403.125762,-403.169913,34.35,-1918.3351735761,-1930.3344006741,-1941.596304697,-1783.423248612 -gdb_91514,CC1CC2NC12C(N)=O,2.60714,1.41858,1.12162,3.4152,76.65,-0.2297,0.0149,0.2447,1146.6342,0.159609,-419.206593,-419.197566,-419.196622,-419.240215,34.015,-1814.0845933701,-1825.3063368171,-1835.975244835,-1685.311588953 -gdb_91515,CC1CC2OC12C(C)=O,2.61399,1.39161,1.12711,2.0796,76.62,-0.2487,-0.0273,0.2215,1165.4782,0.156588,-423.017782,-423.008527,-423.007583,-423.052093,33.862,-1856.4791014101,-1867.5584003141,-1878.2273083321,-1728.49864086 -gdb_91516,CC1CC2OC12C(N)=O,2.64229,1.40153,1.15411,2.2435,72.48,-0.2497,0.0082,0.2579,1127.0932,0.146685,-439.090607,-439.081745,-439.0808,-439.124161,33.278,-1753.5732729911,-1764.0100026791,-1774.0852871831,-1631.4951620951 -gdb_91517,CC1CN2CC12C(C)=O,2.53307,1.44312,1.10239,2.2967,79.82,-0.2382,-0.0217,0.2165,1180.5451,0.169515,-403.130761,-403.121528,-403.120583,-403.164806,34.357,-1915.103502226,-1927.0851590721,-1938.346435586,-1780.218560149 -gdb_91518,CC1CN2CC12C(N)=O,2.55045,1.48467,1.11942,2.3099,75.54,-0.2403,0.0188,0.2591,1138.7449,0.159816,-419.202954,-419.19416,-419.193215,-419.236388,33.483,-1811.801088119,-1823.1690411631,-1833.837321672,-1682.91011201 -gdb_91519,CC1[NH2+]C2CC12C([O-])=O,2.55766,1.45761,1.13469,13.0545,73.28,-0.1777,-0.0089,0.1689,1115.0972,0.147707,-439.027794,-439.019214,-439.01827,-439.061354,32.047,-1714.157550174,-1724.7712374001,-1734.847149413,-1592.0832043321 -gdb_91520,CC1OC2CC12C(C)=O,2.57783,1.39499,1.09962,2.1393,76.61,-0.2426,-0.0188,0.2238,1165.205,0.156756,-423.012073,-423.00295,-423.002006,-423.046126,33.817,-1852.8966525291,-1864.0587826211,-1874.727690639,-1724.754294657 -gdb_91521,CC1OC2CC12C(N)=O,2.67097,1.41018,1.10079,3.2184,72.55,-0.2443,0.0179,0.2622,1133.8619,0.146453,-439.082129,-439.073162,-439.072218,-439.115892,33.496,-1748.2532516891,-1758.6240929321,-1768.700004945,-1626.306290174 -gdb_91522,CN1CC2CC12C(C)=O,2.49235,1.4919,1.15151,2.7903,80.72,-0.2182,-0.0138,0.2044,1147.4572,0.169104,-403.126429,-403.117169,-403.116225,-403.160532,34.415,-1912.385133238,-1924.3498473411,-1935.611751364,-1777.536586683 -gdb_91523,CN1CC2CC12C(N)=O,2.56976,1.50301,1.17763,3.305,76.78,-0.2235,0.0214,0.2449,1108.9798,0.159554,-419.200175,-419.191444,-419.1905,-419.233304,33.502,-1810.0572406081,-1821.4647267191,-1832.133634737,-1680.974874254 -gdb_91524,C[NH+]1CC2CC12C([O-])=O,2.5689,1.51255,1.19939,4.8799,72.63,-0.244,0.0033,0.2473,1082.7762,0.147702,-439.079269,-439.070961,-439.070016,-439.112149,31.465,-1746.4585759491,-1757.2429456231,-1767.318230127,-1623.9575239871 -gdb_91525,NC(=O)C12CC1CC2O,2.54977,1.48876,1.11356,3.792,72.86,-0.2389,0.0268,0.2657,1113.237,0.14787,-439.091431,-439.082742,-439.081798,-439.124915,33.104,-1754.090340407,-1764.635629152,-1774.711541165,-1631.968303881 -gdb_91526,NC(=O)C12CN1CC2O,2.66414,1.47264,1.12806,1.8208,68.69,-0.2466,0.0136,0.2601,1089.9493,0.136275,-455.129488,-455.120967,-455.120023,-455.162746,32.175,-1629.367279076,-1639.12880908,-1648.611725088,-1513.4807994831 -gdb_91527,NC(=O)C12NC1CC2O,2.69121,1.43231,1.13138,1.8216,69.27,-0.244,0.0071,0.2511,1094.7197,0.136706,-455.134974,-455.126488,-455.125544,-455.168438,32.105,-1632.80979345,-1642.593286269,-1652.076202277,-1517.052580711 -gdb_91528,NC(=O)C12OC1CC2O,2.69726,1.49317,1.1278,2.4209,65.14,-0.247,0.0008,0.2478,1071.7049,0.123688,-475.010481,-475.00207,-475.001125,-475.043916,31.433,-1566.9602540081,-1575.902257258,-1584.791549752,-1457.922407641 -gdb_91529,[NH3+]C1CC2CC12C([O-])=O,2.46902,1.55221,1.12328,5.6152,72.35,-0.2515,0.0169,0.2684,1101.8176,0.148965,-439.090101,-439.081807,-439.080862,-439.123098,31.787,-1753.2557534371,-1764.0489082371,-1774.1241927411,-1630.8281200281 -gdb_91530,[NH3+]C1CC2NC12C([O-])=O,2.57106,1.55684,1.13895,4.5359,69.21,-0.248,0.0008,0.2488,1073.8405,0.137665,-455.130093,-455.121953,-455.121009,-455.163083,30.866,-1629.746922021,-1639.7475329541,-1649.2304489621,-1513.692270016 -gdb_91531,[NH3+]C1CC2OC12C([O-])=O,2.63153,1.55911,1.14972,5.7264,65.25,-0.2557,-0.0067,0.249,1054.7622,0.124598,-475.007904,-474.999867,-474.998922,-475.040743,30.221,-1565.3431633151,-1574.5198549311,-1583.4091474251,-1455.9313215841 -gdb_91532,[NH3+]C1CN2CC12C([O-])=O,2.483,1.58302,1.1313,6.3964,69.03,-0.2523,0.0043,0.2566,1078.9634,0.137179,-455.121864,-455.113689,-455.112745,-455.154807,30.975,-1624.5831504601,-1634.5617985781,-1644.0447145861,-1508.4990055321 -gdb_91533,CC1CC2CC12C1CC1,2.77855,1.28194,1.05306,0.3447,89.69,-0.2332,0.0915,0.3247,1265.6435,0.206249,-351.118573,-351.109655,-351.108711,-351.152345,35.098,-2192.3928267271,-2207.2390621581,-2220.279954196,-2037.8442626261 -gdb_91534,CC1CC2CC12C1CO1,2.5285,1.38607,1.15935,1.4996,82.66,-0.2435,0.0799,0.3233,1174.5245,0.182331,-387.042437,-387.033793,-387.032849,-387.075789,33.355,-2008.2835686541,-2021.5240085541,-2033.378908582,-1866.5863888731 -gdb_91535,CC1CC2CC12N1CC1,2.82378,1.352,1.1054,0.8607,86.59,-0.2165,0.0909,0.3074,1207.115,0.194162,-367.150624,-367.141857,-367.140913,-367.18435,34.28,-2063.9009463421,-2077.9527553791,-2090.400651412,-1915.7008907941 -gdb_91536,CC1CC2NC12C1CN1,2.92099,1.3048,1.07748,1.8098,82.71,-0.2261,0.0671,0.2931,1206.1713,0.183806,-383.198738,-383.190125,-383.189181,-383.23229,33.29,-1945.488743024,-1958.7480081941,-1970.602908222,-1803.556874877 -gdb_91537,CC1CC2NC12C1CO1,2.62166,1.37912,1.16212,0.9783,79.47,-0.2263,0.0731,0.2994,1153.6073,0.170751,-403.08184,-403.073299,-403.072355,-403.115183,32.645,-1884.405134437,-1896.8210275111,-1908.082931534,-1749.079681042 -gdb_91538,CC1CC2OC12C1CC1,2.98979,1.31972,1.09022,1.7138,82.56,-0.2381,0.0843,0.3224,1203.4162,0.182099,-387.047499,-387.038847,-387.037903,-387.080827,33.58,-2011.4600192121,-2024.69543904,-2036.550339068,-1869.747779215 -gdb_91539,CC1CC2OC12C1CN1,3.03828,1.32557,1.09794,2.2305,78.83,-0.2384,0.0697,0.3081,1175.6852,0.171035,-403.086985,-403.078482,-403.077538,-403.120261,32.551,-1887.6336682421,-1900.073406658,-1911.335310681,-1752.2661717441 -gdb_91540,CC1CC2OC12C1CO1,2.68344,1.38243,1.16319,0.4979,75.34,-0.2502,0.0655,0.3157,1136.1084,0.157895,-422.96682,-422.958338,-422.957394,-423.00022,31.977,-1824.4999877521,-1836.0643511131,-1846.7332591311,-1695.947866503 -gdb_91541,CC1CN2CC12C1CN1,2.84653,1.31023,1.0705,1.639,82.36,-0.2344,0.0641,0.2985,1211.8979,0.183708,-383.196533,-383.187914,-383.186969,-383.23024,33.119,-1944.105085679,-1957.360585795,-1969.214858314,-1802.270481427 -gdb_91542,CC1CN2CC12C1CO1,3.06967,1.2425,1.12268,2.6755,78.43,-0.2329,0.0745,0.3074,1185.9114,0.170746,-403.079383,-403.070865,-403.06992,-403.112765,32.373,-1882.863344824,-1895.2936706051,-1906.554947119,-1747.5623642801 -gdb_91543,CC1OC2CC12C1CC1,2.94105,1.26629,1.05182,1.8028,82.22,-0.2235,0.0854,0.3089,1227.5313,0.182092,-387.037246,-387.028589,-387.027645,-387.070857,33.628,-2005.026169435,-2018.258451718,-2030.113351746,-1863.491514485 -gdb_91544,CC1OC2CC12C1CO1,2.66963,1.37797,1.15603,2.4391,75.32,-0.2336,0.0702,0.3037,1136.3296,0.158041,-422.959573,-422.951153,-422.950209,-422.992868,31.928,-1819.952430029,-1831.555698948,-1842.224606966,-1691.334420335 -gdb_91545,CC1OC2CC12N1CC1,3.03366,1.31621,1.10165,2.2182,79.22,-0.2275,0.0828,0.3104,1174.2344,0.169912,-403.068111,-403.059582,-403.058638,-403.101597,32.878,-1875.7900633761,-1888.213486558,-1899.475390581,-1740.5543437681 -gdb_91546,OC1CC2CC12C1CC1,2.8617,1.30576,1.07537,1.3326,82.84,-0.2378,0.0784,0.3161,1206.9982,0.182752,-387.044307,-387.035624,-387.03468,-387.07806,33.827,-2009.4570104841,-2022.672977533,-2034.527877561,-1868.011461812 -gdb_91547,OC1CC2CC12C1CN1,2.88509,1.32389,1.0893,2.122,79.24,-0.2338,0.0717,0.3055,1174.1951,0.171751,-403.084641,-403.076121,-403.075176,-403.118386,32.775,-1886.162787146,-1898.5918579091,-1909.853134423,-1751.0895923691 -gdb_91548,OC1CC2CC12C1CO1,2.62795,1.41082,1.18656,0.9953,75.82,-0.2474,0.0713,0.3187,1116.1973,0.158918,-422.969191,-422.960822,-422.959877,-423.002308,32.054,-1825.9878115911,-1837.623083469,-1848.291363978,-1697.2581052951 -gdb_91549,OC1CC2CC12N1CC1,2.86067,1.40644,1.1351,0.4888,79.86,-0.2133,0.0775,0.2907,1142.0451,0.170813,-403.076265,-403.067748,-403.066804,-403.109923,32.959,-1880.906771762,-1893.3377250521,-1904.599629075,-1745.7789837021 -gdb_91550,OC1CC2NC12C1CC1,3.01495,1.29959,1.09004,2.7054,78.97,-0.2279,0.0703,0.2982,1179.3237,0.171834,-403.087871,-403.079542,-403.078598,-403.121515,32.569,-1888.189641216,-1900.7385661981,-1912.000470221,-1753.05306803 -gdb_91551,OC1CC2NC12C1CN1,2.95226,1.3642,1.132,2.958,75.15,-0.2409,0.0699,0.3108,1127.948,0.160904,-419.126634,-419.118485,-419.11754,-419.160257,31.436,-1763.9096012391,-1775.6822975881,-1786.350578097,-1635.1372243311 -gdb_91552,OC1CC2NC12C1CO1,2.74375,1.39772,1.19563,2.5047,72.11,-0.2381,0.0655,0.3036,1092.7573,0.147857,-439.010932,-439.002886,-439.001942,-439.043845,30.837,-1703.5764934161,-1714.525270448,-1724.601182461,-1581.096149251 -gdb_91553,OC1CC2OC12C1CC1,3.11364,1.32026,1.10512,1.8908,75.31,-0.242,0.0766,0.3186,1152.3103,0.159007,-422.973633,-422.965409,-422.964464,-423.006711,31.929,-1828.7752065691,-1840.501467252,-1851.169747761,-1700.0210274221 -gdb_91554,OC1CC2OC12C1CN1,3.17051,1.32143,1.11021,2.7708,71.59,-0.2432,0.0593,0.3025,1126.8148,0.147868,-439.012326,-439.004239,-439.003295,-439.045373,30.935,-1704.451240962,-1715.374290125,-1725.450202138,-1582.054983003 -gdb_91555,OC1CC2OC12C1CO1,2.79668,1.40897,1.19592,1.2212,68.13,-0.2536,0.0582,0.3118,1075.0906,0.134903,-458.893939,-458.885923,-458.884979,-458.926903,30.262,-1642.4332714741,-1652.512321032,-1661.99523704,-1526.722494401 -gdb_91556,OC1CN2CC12C1CC1,2.87092,1.33233,1.08636,1.7986,79.25,-0.23,0.0649,0.2949,1180.4984,0.171154,-403.082392,-403.073834,-403.07289,-403.11602,32.944,-1884.7515194051,-1897.156744826,-1908.418648849,-1749.604906075 -gdb_91557,OC1CN2CC12C1CN1,2.99827,1.29319,1.07545,0.7722,75.5,-0.2405,0.0511,0.2916,1166.549,0.160186,-419.121829,-419.113475,-419.112531,-419.15534,31.841,-1760.894420494,-1772.538477498,-1783.207385516,-1632.0517625781 -gdb_91558,OC1CN2CC12C1CO1,3.12874,1.24565,1.1231,1.1456,71.33,-0.2441,0.0578,0.3019,1137.773,0.147315,-439.004715,-438.996505,-438.995561,-439.037852,31.066,-1699.675269963,-1710.5211355191,-1720.597047532,-1577.335487814 -gdb_91559,CC1CC2CC12CC#C,2.693,1.25389,1.01803,0.6407,87.72,-0.247,0.0522,0.2992,1256.5537,0.181202,-349.898366,-349.889095,-349.888151,-349.9324,35.68,-2054.5535722781,-2067.4011915441,-2079.256091572,-1913.540377307 -gdb_91560,CC1CC2CC12CC#N,2.70579,1.25688,1.02096,3.9551,82.75,-0.2667,0.0327,0.2993,1229.6753,0.171001,-366.007443,-365.998553,-365.997609,-366.041339,33.551,-1974.3962001271,-1986.5937200691,-1997.855624092,-1839.6737828811 -gdb_91561,CC1CC2NC12CC#C,2.78894,1.25747,1.02889,1.76,84.36,-0.2263,0.0457,0.272,1231.1393,0.169714,-365.938091,-365.928951,-365.928007,-365.972082,34.922,-1930.877195959,-1942.917838651,-1954.179742674,-1796.2143920681 -gdb_91562,CC1CC2NC12CC#N,2.80519,1.25816,1.0299,4.5089,79.51,-0.241,0.0252,0.2662,1205.889,0.159474,-382.045872,-382.037113,-382.036169,-382.07968,32.82,-1849.906572144,-1861.297115512,-1871.96602353,-1721.506308073 -gdb_91563,CC1CC2OC12CC#C,2.83611,1.28574,1.03991,1.9726,80.41,-0.2514,0.0466,0.298,1203.4473,0.156853,-385.823992,-385.814922,-385.813977,-385.857927,34.268,-1871.549985063,-1882.7460006411,-1893.41428115,-1743.5896048011 -gdb_91564,CC1CC2OC12CC#N,2.85101,1.29072,1.04272,4.6955,75.53,-0.2668,0.0257,0.2925,1176.6068,0.146618,-401.93161,-401.922913,-401.921969,-401.965406,32.164,-1790.477077281,-1801.017973463,-1811.093885476,-1668.806847235 -gdb_91565,CC1CN2CC12CC#N,2.71296,1.26948,1.02193,2.8662,78.77,-0.2487,0.025,0.2737,1210.6164,0.159423,-382.04581,-382.037053,-382.036109,-382.079753,32.636,-1849.8676665861,-1861.2594649721,-1871.92837299,-1721.55211623 -gdb_91566,CC1OC2CC12CC#C,2.79517,1.2477,1.0188,1.3012,80.28,-0.2331,0.0457,0.2788,1217.6109,0.156932,-385.816255,-385.807213,-385.806269,-385.850232,34.24,-1866.6949479301,-1877.90853376,-1888.577441778,-1738.760923046 -gdb_91567,CC1OC2CC12CC#N,2.8162,1.24385,1.01871,2.8403,75.5,-0.2475,0.0254,0.2729,1193.6927,0.14663,-401.924412,-401.915726,-401.914782,-401.958288,32.163,-1785.9602674991,-1796.50806628,-1806.583978293,-1664.340238173 -gdb_91568,CN1CC2CC12CC#N,2.86451,1.28844,1.05957,4.0148,79.84,-0.2215,0.0306,0.2521,1180.6853,0.159097,-382.039661,-382.030897,-382.029953,-382.073389,32.739,-1846.0091137451,-1857.396519568,-1868.065427586,-1717.5586489541 -gdb_91569,OC1CC2CC12CC#C,2.82622,1.24332,1.02647,1.8271,81.09,-0.2445,0.0534,0.2979,1215.7522,0.157543,-385.822894,-385.813816,-385.812871,-385.856971,34.483,-1870.8609801811,-1882.051975687,-1892.720256196,-1742.989706197 -gdb_91570,OC1CC2CC12CC#N,2.79611,1.30312,1.0563,3.762,75.79,-0.2641,0.0251,0.2891,1161.2257,0.14763,-401.934017,-401.925442,-401.924497,-401.967726,32.122,-1791.987491444,-1802.604943724,-1812.680228228,-1670.2626681151 -gdb_91571,OC1CC2NC12CC#C,2.93385,1.25483,1.04711,2.7496,77.14,-0.2387,0.043,0.2818,1181.7857,0.146631,-401.866012,-401.857317,-401.856373,-401.899723,33.216,-1749.313741899,-1759.8558930991,-1769.931805112,-1627.5901735881 -gdb_91572,OC1CC2NC12CC#N,2.9571,1.25007,1.04592,5.3139,72.37,-0.2526,0.0223,0.2748,1158.9341,0.13637,-417.973157,-417.964841,-417.963897,-418.006658,31.131,-1667.9440223601,-1677.834819218,-1687.317735226,-1552.4660511261 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-gdb_91929,CC1(C)C2CN2CC1O,2.0998,1.71483,1.4958,1.5235,80.65,-0.2207,0.0689,0.2896,1058.9979,0.194432,-404.332902,-404.32395,-404.323006,-404.365511,35.867,-2041.606179081,-2055.5412714441,-2067.989167477,-1892.4491723081 -gdb_91930,CC1(C)C2NC2CC1O,2.1603,1.68592,1.29673,2.4887,81.08,-0.2361,0.0692,0.3053,1103.9665,0.194376,-404.333779,-404.324652,-404.323708,-404.36691,36.203,-2042.156504474,-2055.9817827621,-2068.429678795,-1893.3270573991 -gdb_91931,CC1(C)C2OC2CC1O,2.14233,1.71733,1.53597,2.5773,76.61,-0.2538,0.082,0.3358,1031.6416,0.182441,-424.229389,-424.220735,-424.219791,-424.261823,34.714,-1988.9217784591,-2002.15531576,-2014.010215788,-1846.392521744 -gdb_91932,CC1(O)C2CC2CC1O,2.09597,1.71922,1.50855,1.4892,77.34,-0.2592,0.0717,0.3309,1037.9709,0.182167,-424.226071,-424.217181,-424.216237,-424.258621,35.776,-1986.8397035971,-1999.925148774,-2011.780048802,-1844.383237926 -gdb_91933,CC1(O)C2CN2CC1O,2.13508,1.73986,1.5084,2.4209,73.56,-0.2298,0.0628,0.2927,1014.8834,0.170647,-440.262034,-440.253265,-440.252321,-440.29456,34.807,-1860.8026384201,-1873.0748319331,-1884.336735956,-1724.7084865 -gdb_91934,CC1(O)C2NC2CC1O,2.15986,1.73663,1.547,1.9497,73.57,-0.2368,0.071,0.3078,1004.5425,0.171588,-440.274768,-440.266318,-440.265374,-440.306968,34.21,-1868.793338026,-1881.2657069101,-1892.527610933,-1732.494618172 -gdb_91935,CC1(O)C2OC2CC1O,2.17799,1.74509,1.32505,2.6067,70.01,-0.2588,0.0647,0.3235,1036.1604,0.157808,-460.147271,-460.138422,-460.137478,-460.180413,34.371,-1801.0587615481,-1812.392201597,-1823.061109615,-1672.088719305 -gdb_91936,CC1CC2CC2C1(C)C,2.09657,1.63284,1.25526,0.2221,91.07,-0.2574,0.077,0.3344,1185.2863,0.229628,-352.364511,-352.355214,-352.35427,-352.39761,37.981,-2346.378515255,-2362.7640302631,-2376.990914311,-2178.036675825 -gdb_91937,CC1CC2CC2C1(C)O,1.97983,1.70836,1.42592,1.2305,83.89,-0.2557,0.0741,0.3297,1105.212,0.205921,-388.295321,-388.286196,-388.285252,-388.328145,36.97,-2166.6279346961,-2181.3436482551,-2194.384540293,-2011.2284683911 -gdb_91938,CC1CC2NC2C1(C)O,2.09998,1.70384,1.28834,0.5457,80.71,-0.2371,0.0715,0.3086,1113.3502,0.194266,-404.336952,-404.327844,-404.3269,-404.370184,36.267,-2044.147590531,-2057.9847914901,-2070.432687523,-1895.381521865 -gdb_91939,CC1CC2OC2C1(C)C,2.06703,1.70227,1.29763,1.7971,83.94,-0.2524,0.0762,0.3286,1133.5963,0.205309,-388.293793,-388.284602,-388.283658,-388.327078,36.515,-2165.669100944,-2180.3433989091,-2193.384290947,-2010.558916288 -gdb_91940,CC1CC2OC2C1(C)O,2.09046,1.73431,1.30697,1.919,76.83,-0.254,0.0657,0.3196,1089.4284,0.181403,-424.221756,-424.212687,-424.211743,-424.255093,35.551,-1984.1320022621,-1997.1051233281,-2008.9600233561,-1842.169386174 -gdb_91941,CC1CN2CC2C1(C)C,1.98725,1.70063,1.41853,1.5524,87.25,-0.2232,0.0753,0.2985,1125.4192,0.217983,-368.402544,-368.393319,-368.392375,-368.435473,37.146,-2221.640393708,-2237.1819091111,-2250.815797154,-2059.569251715 -gdb_91942,CC1CN2CC2C1(C)O,2.02403,1.73159,1.42751,2.7876,80.32,-0.2263,0.0681,0.2944,1080.7553,0.194175,-404.330879,-404.321859,-404.320914,-404.36369,36.081,-2040.336728374,-2054.2291501251,-2066.676418649,-1891.3064784191 -gdb_91943,CC1OC2CC2C1(C)C,2.00937,1.72751,1.43701,1.35,83.9,-0.2237,0.0811,0.3048,1102.0246,0.205302,-388.287159,-388.278014,-388.27707,-388.32013,36.718,-2161.506206238,-2176.209369617,-2189.250261655,-2006.198983756 -gdb_91944,CC1OC2CC2C1(C)O,2.04518,1.76046,1.43435,1.8896,76.96,-0.2261,0.0698,0.2959,1060.0304,0.181305,-424.21475,-424.205756,-424.204812,-424.247679,35.724,-1979.7356742081,-1992.7558584491,-2004.610758477,-1837.517034448 -gdb_91945,CC1CC2CC2C11CC1,2.22322,1.69509,1.31175,0.2371,88.53,-0.2416,0.0809,0.3225,1118.0238,0.207436,-351.145288,-351.136893,-351.135949,-351.177772,34.357,-2209.156729662,-2224.3311523001,-2237.372044338,-2053.7999339691 -gdb_91946,CC1CC2CC2C11CO1,2.25614,1.72051,1.31667,1.6735,81.14,-0.2535,0.074,0.3275,1078.3774,0.183444,-387.072714,-387.064531,-387.063587,-387.10513,32.745,-2027.2826586471,-2040.8123801961,-2052.667280224,-1884.998130442 -gdb_91947,CC1CC2NC2C11CN1,2.33003,1.70951,1.3559,0.7548,81.61,-0.228,0.0713,0.2993,1061.2447,0.185042,-383.232036,-383.224014,-383.22307,-383.264149,32.496,-1966.383537706,-1980.0136606951,-1991.868560723,-1823.548684108 -gdb_91948,CC1CC2NC2C11CO1,2.33848,1.72394,1.35593,1.3804,77.93,-0.2399,0.068,0.3079,1044.4838,0.172164,-403.116034,-403.108065,-403.107121,-403.148178,31.845,-1905.8621771831,-1918.6370054051,-1929.898909428,-1769.784340497 -gdb_91949,CC1CC2OC2C11CC1,2.35232,1.70377,1.36454,1.8337,81.43,-0.2537,0.0849,0.3386,1061.1614,0.183483,-387.076134,-387.06806,-387.067116,-387.10827,32.641,-2029.4287394271,-2043.0268594571,-2054.881759485,-1886.968508702 -gdb_91950,CC1CC2OC2C11CN1,2.37388,1.71824,1.36988,1.8929,77.65,-0.2433,0.07,0.3133,1038.3028,0.172352,-403.117114,-403.109196,-403.108252,-403.149174,31.686,-1906.5398869031,-1919.346718084,-1930.608622107,-1770.409339461 -gdb_91951,CC1CC2OC2C11CO1,2.38101,1.73341,1.3698,0.6322,74.02,-0.2571,0.0704,0.3276,1021.6335,0.15939,-423.00058,-422.9927,-422.991756,-423.032703,31.058,-1845.6846915921,-1857.626815371,-1868.2957233891,-1716.3312413501 -gdb_91952,CC1CN2CC2C11CC1,2.27848,1.71638,1.31422,1.5012,84.94,-0.2211,0.0779,0.299,1093.2143,0.195751,-367.181578,-367.173297,-367.172353,-367.214044,33.424,-2083.324859928,-2097.681638339,-2110.129534372,-1934.33414304 -gdb_91953,CC1CN2CC2C11CN1,2.29957,1.73103,1.31475,2.6237,81.23,-0.2245,0.0644,0.2889,1071.5913,0.184561,-383.223144,-383.215026,-383.214081,-383.255553,32.482,-1960.803727678,-1974.3736098031,-1986.227882322,-1818.1546167441 -gdb_91954,CC1CN2CC2C11CO1,2.31167,1.74346,1.31709,2.4825,77.6,-0.2329,0.0676,0.3005,1054.3293,0.171669,-403.107574,-403.099512,-403.098568,-403.139974,31.84,-1900.553451043,-1913.2699209281,-1924.531824951,-1764.636256661 -gdb_91955,CC1OC2CC2C11CC1,2.29912,1.83402,1.24448,1.3228,81.65,-0.2336,0.0857,0.3192,1083.2172,0.183067,-387.066792,-387.058668,-387.057724,-387.099157,32.887,-2023.5665503491,-2037.133294929,-2048.988194957,-1881.250019185 -gdb_91956,CC1OC2CC2C11CN1,2.32498,1.83245,1.2476,0.7631,78.14,-0.2358,0.0682,0.304,1063.0588,0.17176,-403.108015,-403.100011,-403.099067,-403.140409,31.99,-1900.8301825121,-1913.583047919,-1924.844951942,-1764.909223076 -gdb_91957,CC1OC2CC2C11CO1,2.3317,1.83345,1.24981,1.2388,74.46,-0.2419,0.0744,0.3163,1048.11,0.158929,-422.991469,-422.983513,-422.982569,-423.02402,31.313,-1839.9674570931,-1851.8618901881,-1862.530798206,-1710.882580703 -gdb_91958,OC1CC2CC2C11CC1,2.37956,1.68639,1.38038,1.4576,81.73,-0.2494,0.0749,0.3243,1052.4765,0.184121,-387.075919,-387.067927,-387.066983,-387.107847,32.912,-2029.293824992,-2042.9434007601,-2054.798300788,-1886.7030723951 -gdb_91959,OC1CC2CC2C11CN1,2.4006,1.69956,1.38333,1.0703,78.24,-0.242,0.0642,0.3062,1030.5393,0.172948,-403.116807,-403.108982,-403.108037,-403.14864,31.95,-1906.3472416401,-1919.2124311581,-1930.473707672,-1770.0742496551 -gdb_91960,OC1CC2CC2C11CO1,2.32437,1.73519,1.34075,2.3783,74.22,-0.2498,0.0515,0.3013,1027.9696,0.159465,-422.997613,-422.98947,-422.988526,-423.03025,31.787,-1843.8228723891,-1855.599961301,-1866.268869319,-1714.7919617731 -gdb_91961,OC1CC2CN2C11CC1,2.36446,1.78114,1.42865,2.3682,78.62,-0.2258,0.069,0.2947,1014.5362,0.172183,-403.113121,-403.105246,-403.104302,-403.144996,32.11,-1904.034243466,-1916.8680575341,-1928.129961557,-1767.7876068591 -gdb_91962,OC1CC2NC2C11CC1,2.45893,1.69407,1.4135,3.172,78.43,-0.2425,0.07,0.3125,1021.4761,0.173301,-403.122767,-403.115157,-403.114213,-403.154422,31.507,-1910.08719528,-1923.0872992331,-1934.349203256,-1773.702506693 -gdb_91963,OC1CC2NC2C11CN1,2.48322,1.70716,1.41988,1.9645,74.64,-0.2346,0.0668,0.3014,998.4442,0.16212,-419.163638,-419.156183,-419.155239,-419.195217,30.562,-1787.129944275,-1799.3381318701,-1810.007039888,-1657.074938971 -gdb_91964,OC1CC2NC2C11CO1,2.49559,1.71843,1.42223,2.934,70.95,-0.2447,0.0589,0.3036,981.2439,0.149259,-439.045867,-439.038476,-439.037532,-439.077445,29.921,-1725.498520331,-1736.8583157581,-1746.934227771,-1602.1804516511 -gdb_91965,OC1CC2OC2C11CC1,2.48807,1.70734,1.41671,2.5686,74.47,-0.2546,0.0862,0.3408,1002.7618,0.160462,-423.006544,-422.998963,-422.998018,-423.038245,30.896,-1849.4271552681,-1861.556904238,-1872.225184747,-1719.808896228 -gdb_91966,OC1CC2OC2C11CN1,2.50994,1.72084,1.42238,1.4775,70.72,-0.2456,0.0726,0.3182,980.2133,0.149193,-439.046414,-439.038974,-439.03803,-439.078053,29.991,-1725.8417677541,-1737.17081524,-1747.246727253,-1602.561977123 -gdb_91967,OC1CC2OC2C11CO1,2.52127,1.73264,1.42512,1.4094,67.07,-0.2546,0.058,0.3126,962.9971,0.136361,-458.92809,-458.920726,-458.919782,-458.959717,29.315,-1663.8633313331,-1674.351516759,-1683.834432767,-1547.313574727 -gdb_91968,OC1CN2CC2C11CC1,2.42958,1.71412,1.38564,1.4874,78.5,-0.219,0.0688,0.2878,1028.1708,0.17229,-403.110541,-403.102632,-403.101688,-403.142508,32.047,-1902.415270246,-1915.2277490081,-1926.489653031,-1766.2263644671 -gdb_91969,OC1CN2CC2C11CN1,2.45247,1.72771,1.38817,2.6687,74.91,-0.2236,0.0597,0.2833,1006.2742,0.161086,-419.150847,-419.143096,-419.142152,-419.182736,31.107,-1779.103476656,-1791.125921587,-1801.794829605,-1649.242999142 -gdb_91970,OC1CN2CC2C11CO1,2.46389,1.74085,1.3912,2.1311,71.13,-0.2309,0.0537,0.2846,988.7737,0.148188,-439.034191,-439.026484,-439.02554,-439.066101,30.498,-1718.1717252471,-1729.33322783,-1739.409139843,-1595.0619895551 -gdb_91971,CC1CC2CC2C1C#C,2.12718,1.75687,1.16924,0.7829,86.63,-0.2552,0.051,0.3062,1135.6314,0.182864,-349.922972,-349.914305,-349.913361,-349.955975,34.454,-2069.9940587321,-2083.2206934341,-2095.075593462,-1928.3339019821 -gdb_91972,CC1CC2CC2C1C#N,2.15551,1.77204,1.18242,4.1059,81.37,-0.2828,0.0333,0.3161,1106.6459,0.172678,-366.032911,-366.024595,-366.023651,-366.065793,32.321,-1990.3775993391,-2002.9353094471,-2014.19721347,-1855.0188879671 -gdb_91973,CC1CC2CN2C1C#C,2.48673,1.60156,1.20599,1.7342,83.34,-0.2299,0.0452,0.2751,1099.2072,0.171203,-365.95884,-365.950255,-365.949311,-365.991758,33.593,-1943.8973802001,-1956.2862903871,-1967.54819441,-1808.5612591521 -gdb_91974,CC1CC2CN2C1C#N,2.49218,1.62501,1.21838,4.4798,78.03,-0.2489,0.0256,0.2745,1069.8653,0.160959,-382.066799,-382.058567,-382.057623,-382.099557,31.518,-1863.038452987,-1874.759693598,-1885.428601616,-1733.9793044661 -gdb_91975,CC1CC2NC2C1C#C,2.18829,1.74336,1.15951,2.02,83.64,-0.2374,0.0553,0.2927,1120.8165,0.171367,-365.963069,-365.954438,-365.953494,-365.996553,33.683,-1946.551115761,-1958.911160534,-1970.173064557,-1811.5701648071 -gdb_91976,CC1CC2NC2C1C#N,2.20356,1.77104,1.17597,5.2648,78.42,-0.2557,0.0379,0.2936,1089.7608,0.161268,-382.073148,-382.06492,-382.063976,-382.10631,31.497,-1867.022507628,-1878.746258275,-1889.415166293,-1738.216872743 -gdb_91977,CC1CC2OC2C1C#C,2.67577,1.50779,1.20861,2.0157,80.05,-0.2502,0.0524,0.3026,1088.864,0.158948,-385.852559,-385.844194,-385.84325,-385.885199,32.743,-1889.476034666,-1901.1144440891,-1911.783352107,-1760.703030249 -gdb_91978,CC1CC2OC2C1C#N,2.23911,1.78404,1.18839,5.2869,74.61,-0.2771,0.0323,0.3094,1066.036,0.148498,-401.956521,-401.948376,-401.947432,-401.989772,30.709,-1806.1089539801,-1816.99623513,-1827.072147143,-1684.096731529 -gdb_91979,CC1CN2CC2C1C#N,2.53454,1.56194,1.19707,2.9751,78.04,-0.2459,0.031,0.2769,1082.046,0.161128,-382.067613,-382.059383,-382.058439,-382.100418,31.438,-1863.549245313,-1875.2717409421,-1885.94064896,-1734.519589715 -gdb_91980,CC1OC2CC2C1C#C,2.53772,1.58515,1.20117,0.921,79.66,-0.2324,0.05,0.2824,1084.1959,0.158444,-385.842992,-385.83444,-385.833496,-385.876211,33.169,-1883.472656063,-1894.993721303,-1905.662629321,-1755.062979357 -gdb_91981,CC1OC2CC2C1C#N,2.53706,1.61339,1.2145,3.0635,74.54,-0.2488,0.0309,0.2797,1053.9783,0.148287,-401.951409,-401.943248,-401.942304,-401.984442,31.01,-1802.9011279721,-1813.778368978,-1823.854280991,-1680.752108559 -gdb_91982,CN1CC2CC2C1C#N,2.23643,1.82837,1.21608,3.5946,78.61,-0.2266,0.0303,0.2569,1066.6354,0.160724,-382.065021,-382.056729,-382.055785,-382.097913,31.512,-1861.922741985,-1873.6063320561,-1884.275240074,-1732.94767967 -gdb_91983,CN1CC2NC2C1C#C,2.38406,1.67645,1.10206,2.2239,82.13,-0.2074,0.0499,0.2572,1125.7811,0.159315,-381.99894,-381.990462,-381.989518,-382.031802,32.743,-1820.456319756,-1832.023193153,-1842.692101171,-1691.462432171 -gdb_91984,CN1CC2NC2C1C#N,2.3709,1.70547,1.11209,5.3526,76.74,-0.2252,0.0306,0.2559,1097.1133,0.149091,-398.107107,-398.098968,-398.098024,-398.139839,30.688,-1739.727914415,-1750.6183331101,-1760.694245123,-1617.029824627 -gdb_91985,CN1CC2OC2C1C#C,2.40599,1.68695,1.10758,2.3257,78.07,-0.217,0.0434,0.2604,1105.5242,0.146493,-401.882549,-401.87416,-401.873216,-401.915403,31.969,-1759.690858232,-1770.425027186,-1780.500939199,-1637.429514708 -gdb_91986,CN1CC2OC2C1C#N,2.39867,1.71158,1.11672,5.3288,72.74,-0.2356,0.023,0.2586,1077.708,0.136235,-417.989482,-417.981426,-417.980482,-418.022217,29.932,-1678.1881067851,-1688.242055983,-1697.724971991,-1562.229463657 -gdb_91987,NC1CC2CN2C1C#N,2.54956,1.6345,1.23928,3.5859,74.65,-0.2347,0.0205,0.2552,1038.5168,0.150029,-398.112401,-398.104289,-398.103345,-398.145023,31.131,-1743.049947061,-1753.957308499,-1764.033220512,-1620.282831283 -gdb_91988,NC1CN2CC2C1C#N,2.7208,1.53288,1.23547,3.3463,75.18,-0.2372,0.0281,0.2653,1045.408,0.150582,-398.114932,-398.107034,-398.10609,-398.147184,30.676,-1744.63817234,-1755.679820704,-1765.755732717,-1621.638878232 -gdb_91989,OC1CC2CC2C1C#C,2.69622,1.49835,1.22004,2.047,80.5,-0.2479,0.0572,0.3051,1083.4424,0.159473,-385.85008,-385.841731,-385.840787,-385.882594,33.114,-1887.920439855,-1899.568889422,-1910.23779744,-1759.068369304 -gdb_91990,OC1CC2CC2C1C#N,2.7058,1.51741,1.23153,5.3688,75.19,-0.2801,0.039,0.3191,1053.7883,0.149288,-401.95962,-401.951632,-401.950688,-401.991965,30.996,-1808.053604371,-1819.0394044341,-1829.115316447,-1685.472858766 -gdb_91991,OC1CC2CN2C1C#C,2.70205,1.57703,1.25526,2.8881,76.99,-0.231,0.0494,0.2803,1042.9343,0.147604,-401.885391,-401.877165,-401.876221,-401.91782,32.254,-1761.4742388101,-1772.310691731,-1782.386603744,-1638.9462039611 -gdb_91992,OC1CC2CN2C1C#N,2.72304,1.61056,1.28048,3.6621,71.53,-0.247,0.0164,0.2634,1005.5698,0.137653,-417.997212,-417.989508,-417.988564,-418.02928,29.897,-1683.038751355,-1693.313583721,-1702.796499729,-1566.661559724 -gdb_91993,OC1CC2NC2C1C#C,2.80572,1.50267,1.24846,3.4827,77.02,-0.242,0.057,0.299,1050.9424,0.148757,-401.89921,-401.891347,-401.890402,-401.931308,31.568,-1770.145785681,-1781.210024369,-1791.285308873,-1647.410045353 -gdb_91994,OC1CC2NC2C1C#N,2.81135,1.52261,1.26022,6.1898,71.78,-0.2681,0.0379,0.306,1021.625,0.138559,-418.007904,-418.000425,-417.999481,-418.039804,29.414,-1689.748077583,-1700.1640994741,-1709.647015482,-1573.2654644401 -gdb_91995,OC1CC2OC2C1C#C,2.85207,1.51487,1.25438,2.7987,73.09,-0.2539,0.0503,0.3043,1031.1331,0.13577,-421.781715,-421.773866,-421.772922,-421.813872,31.001,-1708.6875542211,-1718.872025291,-1728.354941299,-1592.726401057 -gdb_91996,OC1CC2OC2C1C#N,2.85886,1.53211,1.26421,5.75,67.92,-0.2811,0.0298,0.311,1003.2292,0.12555,-437.889069,-437.881604,-437.880659,-437.92102,28.866,-1627.4489840631,-1636.985238336,-1645.87453083,-1517.735938012 -gdb_91997,OC1CN2CC2C1C#C,2.78172,1.52824,1.24732,1.9053,76.79,-0.2313,0.0362,0.2675,1044.9105,0.148193,-401.891069,-401.883051,-401.882106,-401.923286,31.806,-1765.037234912,-1776.004209705,-1786.079494209,-1642.376168155 -gdb_91998,OC1CN2CC2C1C#N,2.7796,1.54641,1.25729,2.4176,71.6,-0.2478,0.0193,0.2672,1017.9339,0.137842,-417.998031,-417.990335,-417.989391,-418.030129,29.811,-1683.5526812261,-1693.8325336641,-1703.315449672,-1567.194314865 -gdb_91999,CC1CC2CC2C1C=O,2.47779,1.40567,1.10975,2.9622,81.8,-0.239,-0.0177,0.2213,1175.8653,0.183269,-387.100208,-387.091583,-387.090639,-387.133698,33.207,-2044.5353910931,-2057.7877536641,-2069.642653692,-1902.9248075541 -gdb_92000,CC1CC2CC2N1C=O,2.65183,1.46857,1.1458,3.9175,80.06,-0.2266,0.0301,0.2566,1131.0308,0.172234,-403.17502,-403.166627,-403.165682,-403.208077,32.193,-1942.8764230571,-1955.3851874631,-1966.646463977,-1807.3715020881 -gdb_92001,CC1CC2CN2C1C=O,2.57131,1.52385,1.17273,2.5023,77.5,-0.2389,-0.0272,0.2117,1107.603,0.17117,-403.136859,-403.128325,-403.127381,-403.170094,32.411,-1918.9300521081,-1931.3503377451,-1942.612241768,-1783.5368277411 -gdb_92002,CC1CC2NC2C1C=O,2.57745,1.41406,1.13639,3.5809,78.82,-0.2329,-0.0167,0.2162,1141.6374,0.172045,-403.145469,-403.137078,-403.136133,-403.178696,32.241,-1924.332904598,-1936.842924022,-1948.104200536,-1788.934660159 -gdb_92003,CC1CC2OC2C1C=O,2.64139,1.41371,1.14579,3.0371,74.86,-0.2459,-0.0247,0.2212,1119.783,0.159198,-423.029682,-423.021383,-423.020438,-423.062898,31.465,-1863.9464585101,-1875.625656018,-1886.2939365271,-1735.278875605 -gdb_92004,CC1CN2CC2C1C=O,2.50522,1.42957,1.11403,2.1673,78.46,-0.2385,-0.0256,0.2129,1150.1513,0.171634,-403.135686,-403.127202,-403.126258,-403.169137,32.244,-1918.1939840511,-1930.6456451381,-1941.907549161,-1782.936301628 -gdb_92005,CC1OC2CC2C1C=O,2.56161,1.44975,1.12756,1.9518,74.92,-0.237,-0.0261,0.2108,1122.7941,0.158731,-423.020062,-423.01161,-423.010666,-423.053573,31.917,-1857.9098219301,-1869.4930105611,-1880.161918579,-1729.42735418 -gdb_92006,CN1CC2NC2C1C=O,2.35115,1.59903,1.06028,3.6176,76.76,-0.2125,-0.0191,0.1934,1145.6312,0.159384,-419.181004,-419.172446,-419.171502,-419.214786,31.664,-1798.027265569,-1809.543310737,-1820.212218755,-1669.354662592 -gdb_92007,CN1CC2OC2C1C=O,2.37282,1.60642,1.06429,3.4485,72.75,-0.2231,-0.0274,0.1956,1126.1499,0.146491,-439.063954,-439.055471,-439.054527,-439.097772,30.921,-1736.8482756141,-1747.522831213,-1757.598743226,-1614.935827094 -gdb_92008,OC1CC2CC2C1C=O,2.68479,1.39544,1.15904,3.8232,75.2,-0.2361,-0.0133,0.2228,1114.3629,0.159707,-423.030256,-423.021932,-423.020988,-423.063446,31.888,-1864.3066486761,-1875.970158459,-1886.639066477,-1735.6227505371 -gdb_92009,OC1CC2CN2C1C=O,2.75216,1.59052,1.26969,1.7443,70.78,-0.2366,-0.0414,0.1952,1021.1411,0.14851,-439.071368,-439.063618,-439.062673,-439.103565,30.199,-1741.5006273401,-1752.635147036,-1762.71043154,-1618.5709867311 -gdb_92010,OC1CC2NC2C1C=O,2.64259,1.59397,1.28239,3.944,70.9,-0.2428,-0.0145,0.2282,1023.0064,0.148842,-439.079408,-439.071629,-439.070685,-439.111797,30.178,-1746.5457997,-1757.662121635,-1767.738033648,-1623.7366408191 -gdb_92011,OC1CC2OC2C1C=O,2.68561,1.60515,1.29002,4.1338,67.1,-0.2525,-0.0222,0.2303,1003.9283,0.135871,-458.961101,-458.953329,-458.952384,-458.993605,29.618,-1684.5780309321,-1694.810192686,-1704.292481185,-1568.578599719 -gdb_92012,OC1CN2CC2C1C=O,2.80292,1.53681,1.26263,2.2418,71.32,-0.2357,-0.0416,0.1941,1028.128,0.148671,-439.070271,-439.062535,-439.061591,-439.102543,30.053,-1740.812249967,-1751.955554789,-1762.031466802,-1617.929672533 -gdb_92013,CC1CC2CC2C2CC12,2.67933,1.55333,1.17503,0.3056,87.97,-0.2382,0.0778,0.3159,1151.1646,0.208724,-351.147537,-351.139545,-351.138601,-351.179454,33.442,-2210.567997403,-2225.9953061681,-2239.036198206,-2054.8554041071 -gdb_92014,CC1CC2CC2C2OC12,2.85281,1.57641,1.20906,1.7695,81.06,-0.2528,0.0827,0.3355,1099.0816,0.184637,-387.079171,-387.071367,-387.070423,-387.111088,31.775,-2031.33448426,-2045.1020317201,-2056.956931748,-1888.7368290641 -gdb_92015,CC1CC2NC2C2CN12,2.79803,1.62186,1.22504,1.9008,81.54,-0.2186,0.067,0.2856,1083.3467,0.185354,-383.227611,-383.219845,-383.218901,-383.25945,31.82,-1963.6068103811,-1977.3975756741,-1989.252475702,-1820.6000193171 -gdb_92016,CC1CC2NC2C2NC12,2.81037,1.5835,1.19974,2.3591,81.6,-0.2264,0.0661,0.2925,1099.4402,0.185868,-383.232195,-383.224445,-383.2235,-383.264046,31.752,-1966.483311637,-1980.2841170741,-1992.138389593,-1823.484050681 -gdb_92017,CC1CC2NC2C2OC12,2.87345,1.59499,1.21253,3.0478,77.82,-0.2402,0.0684,0.3085,1077.1503,0.173087,-403.116955,-403.109274,-403.108329,-403.14883,30.966,-1906.4401129721,-1919.3956637861,-1930.6569403,-1770.193476365 -gdb_92018,CC1CC2OC2C2CC12,2.70254,1.60348,1.19993,1.9235,80.7,-0.2524,0.0777,0.3301,1099.3454,0.184631,-387.076577,-387.068795,-387.067851,-387.108478,31.801,-2029.706725914,-2043.4880785721,-2055.3429786,-1887.099030574 -gdb_92019,CC1CC2OC2C2CN12,2.8006,1.64558,1.2375,1.1968,77.61,-0.2278,0.0682,0.296,1059.432,0.172536,-403.112169,-403.10448,-403.103536,-403.144027,31.064,-1903.4368548981,-1916.3873856401,-1927.649289663,-1767.179550638 -gdb_92020,CC1CC2OC2C2NC12,2.82173,1.60123,1.20981,2.9282,77.49,-0.242,0.0677,0.3097,1076.1393,0.173086,-403.116572,-403.108903,-403.107958,-403.148423,30.992,-1906.1997770251,-1919.162857947,-1930.424134461,-1769.938080202 -gdb_92021,CC1CC2OC2C2OC12,2.88598,1.61251,1.22235,3.1933,73.74,-0.2637,0.0636,0.3273,1054.2802,0.160278,-423.000209,-422.992604,-422.99166,-423.03209,30.217,-1845.4518857531,-1857.566574507,-1868.2354825251,-1715.946578333 -gdb_92022,CC1CN2CC2C2NC12,2.29291,1.90222,1.39499,2.0544,80.95,-0.216,0.0639,0.2798,1025.0966,0.185706,-383.220357,-383.212567,-383.211623,-383.252236,31.698,-1959.054860095,-1972.830565172,-1984.6854652,-1816.073169391 -gdb_92023,CC1CN2CC2C2OC12,2.35912,1.90124,1.40657,1.1656,77.26,-0.2251,0.0725,0.2976,1003.6254,0.17283,-403.106001,-403.098255,-403.097311,-403.137962,30.963,-1899.566379386,-1912.4811421151,-1923.743046138,-1763.3737085531 -gdb_92024,CC1OC2CC2C2CC12,2.73356,1.67991,1.2514,1.3057,81.55,-0.2356,0.0815,0.3172,1074.6336,0.184175,-387.071234,-387.063466,-387.062522,-387.102976,32.072,-2026.3539453271,-2040.144083111,-2051.998983139,-1883.646476056 -gdb_92025,CC1OC2CC2C2NC12,2.77493,1.70983,1.2699,2.5421,78.45,-0.2331,0.0697,0.3028,1048.5387,0.172769,-403.113079,-403.105425,-403.104481,-403.144823,31.192,-1904.0078880881,-1916.9803816451,-1928.242285668,-1767.679047802 -gdb_92026,CC1OC2CC2C2OC12,2.83132,1.72256,1.28337,2.3025,74.68,-0.2507,0.0849,0.3356,1026.4996,0.159975,-422.997348,-422.989758,-422.988814,-423.029124,30.422,-1843.6565825041,-1855.7806838931,-1866.449591911,-1714.0853866391 -gdb_92027,CC1OC2CC2N2CC12,2.26619,2.00069,1.42918,1.1844,77.43,-0.2145,0.077,0.2915,995.3639,0.172304,-403.090667,-403.082957,-403.082013,-403.122434,31.469,-1889.9441563801,-1902.8815094331,-1914.143413456,-1753.629748801 -gdb_92028,OC1CC2CC2C2CC12,2.72222,1.57271,1.18637,1.4608,80.82,-0.2427,0.071,0.3137,1096.8807,0.185302,-387.071619,-387.063896,-387.062952,-387.103323,32.175,-2026.595536292,-2040.413911981,-2052.268812009,-1883.864221679 -gdb_92029,OC1CC2CC2C2NC12,2.82362,1.58105,1.20794,1.8536,77.13,-0.2349,0.0678,0.3028,1067.5221,0.174273,-403.119763,-403.112237,-403.111293,-403.15138,31.147,-1908.202158244,-1921.2549729531,-1932.516876976,-1771.7936243151 -gdb_92030,OC1CC2CC2C2OC12,2.89052,1.58897,1.21886,1.6159,73.47,-0.2528,0.0766,0.3293,1046.3121,0.161349,-423.003828,-422.996356,-422.995412,-423.035459,30.442,-1847.7228408241,-1859.920988275,-1870.589896293,-1718.060656154 -gdb_92031,OC1CC2CC2N2CC12,2.1981,2.05852,1.49432,2.1046,77.51,-0.2161,0.066,0.2821,972.4125,0.173559,-403.104739,-403.097296,-403.096352,-403.136004,31.119,-1898.7744630281,-1911.8793609841,-1923.141265007,-1762.1450459311 -gdb_92032,OC1CC2CN2C2CC12,2.83702,1.59671,1.2129,1.3964,77.86,-0.2193,0.072,0.2913,1061.704,0.173203,-403.105651,-403.098032,-403.097087,-403.13728,31.405,-1899.3467512361,-1912.341207608,-1923.602484122,-1762.945747415 -gdb_92033,OC1CC2NC2C2NC12,2.84446,1.60003,1.21189,2.4242,73.94,-0.2327,0.0614,0.2941,1045.4296,0.162693,-419.157864,-419.150456,-419.149511,-419.189452,30.351,-1783.5067073091,-1795.7443878271,-1806.412668336,-1653.457349586 -gdb_92034,OC1CC2NC2C2OC12,2.91004,1.6091,1.22296,2.7377,70.27,-0.2468,0.0632,0.31,1024.3376,0.149793,-439.041577,-439.03423,-439.033286,-439.073172,29.622,-1722.8065067211,-1734.193912544,-1744.269824557,-1599.499105694 -gdb_92035,OC1CC2OC2C2CC12,2.74672,1.62295,1.2109,2.2099,73.65,-0.2507,0.0686,0.3193,1046.036,0.161108,-422.999841,-422.992304,-422.99136,-423.031553,30.58,-1845.2209624411,-1857.378321807,-1868.047229825,-1715.609606 -gdb_92036,OC1CC2OC2C2NC12,2.85511,1.61798,1.22178,2.242,69.92,-0.2442,0.0628,0.3071,1022.6025,0.14986,-439.041709,-439.034376,-439.033432,-439.073308,29.606,-1722.8893379091,-1734.2855288581,-1744.361440871,-1599.584446918 -gdb_92037,OC1CC2OC2C2OC12,2.92384,1.62613,1.23249,2.0926,66.26,-0.2616,0.0545,0.3161,1001.9548,0.136942,-458.924254,-458.916981,-458.916037,-458.955857,28.887,-1661.4562068091,-1672.0014955541,-1681.4844115621,-1544.891389987 -gdb_92038,OC1CN2CC2C2CC12,2.23017,2.01723,1.46866,0.9886,77.28,-0.2147,0.0662,0.2809,978.2499,0.173751,-403.105223,-403.097766,-403.096822,-403.136545,31.081,-1899.078177384,-1912.174290214,-1923.436194237,-1762.4845283 -gdb_92039,OC1CN2CC2C2NC12,2.31698,2.01839,1.48901,3.2777,73.68,-0.2164,0.0546,0.271,950.3358,0.162696,-419.15191,-419.144743,-419.143799,-419.183128,29.767,-1779.770518723,-1792.1594289101,-1802.828336928,-1649.4889826701 -gdb_92040,OC1CN2CC2C2OC12,2.32657,2.04398,1.48958,2.0802,70.44,-0.2258,0.0617,0.2876,935.1293,0.149416,-439.029028,-439.021734,-439.02079,-439.060399,29.455,-1714.93189628,-1726.35256008,-1736.428472093,-1591.483933237 -gdb_92041,CC1=CC2CC2CC1O,2.72892,1.43113,1.02958,1.3132,84.84,-0.2234,0.0231,0.2465,1206.2489,0.18354,-387.093407,-387.084804,-387.08386,-387.126261,34.145,-2040.2677023841,-2053.5338701531,-2065.388770181,-1898.2580231211 -gdb_92042,CC1=CC2CN2CC1O,2.80333,1.45982,1.04804,1.8555,81.61,-0.2128,0.0156,0.2284,1171.2629,0.171469,-403.126613,-403.11804,-403.117096,-403.15951,33.358,-1912.5005948941,-1924.8964076801,-1936.158311703,-1776.8952724851 -gdb_92043,CC1=CC2NC2CC1O,2.55074,1.6029,1.27051,2.9752,80.8,-0.2278,0.0111,0.2389,1078.7313,0.173116,-403.145398,-403.137348,-403.136404,-403.177486,32.417,-1924.288351459,-1937.012351452,-1948.274255475,-1788.175374269 -gdb_92044,CC1=CC2OC2CC1O,2.57625,1.61839,1.27889,2.6294,76.75,-0.2395,-0.0043,0.2352,1057.1786,0.160199,-423.028446,-423.020423,-423.019479,-423.060562,31.852,-1863.170857386,-1875.023247378,-1885.692155396,-1733.813014581 -gdb_92045,CC1CC2CC2C=C1C,2.65267,1.41415,1.01319,0.3773,92.18,-0.2175,0.0284,0.2459,1263.455,0.207138,-351.167626,-351.158827,-351.157882,-351.200649,35.277,-2223.174025704,-2238.0949347061,-2251.135199235,-2068.1554573621 -gdb_92046,CC1CC2NC2C=C1C,2.66621,1.43056,1.01861,1.5257,88.6,-0.2245,0.0204,0.2449,1238.1813,0.1958,-367.208336,-367.199671,-367.198727,-367.241344,34.439,-2100.11574575,-2114.2315607051,-2126.679456738,-1951.4651387401 -gdb_92047,CC1CC2OC2C=C1C,2.65677,1.44823,1.02656,2.3271,84.23,-0.2341,0.0075,0.2415,1213.3873,0.183024,-387.092227,-387.083639,-387.082695,-387.12527,33.709,-2039.527241764,-2052.8028221681,-2064.657722196,-1897.636161702 -gdb_92048,CC1OC2CC2C=C1C,2.70397,1.50999,1.06628,1.1602,85.69,-0.2225,0.0201,0.2426,1189.0404,0.182641,-387.088249,-387.079653,-387.078709,-387.121118,33.975,-2037.0310109621,-2050.301571294,-2062.156471322,-1895.030744334 -gdb_92049,CC1CC2CC2CC1=O,2.59987,1.49754,1.1176,2.8622,81.46,-0.2348,-0.0104,0.2245,1160.8507,0.183798,-387.118208,-387.109679,-387.108734,-387.151556,33.049,-2055.830553093,-2069.1431565281,-2080.997429047,-1914.1308632761 -gdb_92050,CC1CC2CC2NC1=O,2.83187,1.47486,1.06295,3.597,79.12,-0.2347,0.0343,0.269,1159.5863,0.173137,-403.189473,-403.181224,-403.18028,-403.222231,32.351,-1951.9458106341,-1964.5449363361,-1975.806840359,-1816.2532644741 -gdb_92051,CC1CC2CC2OC1=N,2.82299,1.51196,1.07932,3.0304,80.05,-0.2487,0.0317,0.2804,1149.8764,0.17243,-403.157799,-403.149602,-403.148658,-403.190561,32.192,-1932.0700905681,-1944.7018467381,-1955.963750761,-1796.3800544441 -gdb_92052,CC1CC2CC2OC1=O,2.85212,1.5147,1.08422,4.1836,74.97,-0.2551,0.0151,0.2702,1129.5972,0.160173,-423.059767,-423.051687,-423.050743,-423.092416,31.318,-1882.8250667751,-1894.6416887541,-1905.3105967721,-1753.8016862671 -gdb_92053,CC1CC2CN2CC1=O,2.72932,1.48686,1.09414,2.2819,78.27,-0.2191,-0.0167,0.2024,1148.0451,0.171564,-403.149333,-403.140805,-403.139861,-403.183283,32.371,-1926.7575993741,-1939.1816500651,-1950.443554088,-1791.8130439421 -gdb_92054,CC1CC2NC2CC1=O,2.79418,1.4275,1.0237,3.2416,78.28,-0.233,-0.0101,0.2229,1182.8077,0.172047,-403.159744,-403.15135,-403.150406,-403.193389,32.398,-1933.290595573,-1945.79873247,-1957.060636493,-1798.1546498961 -gdb_92055,CC1CC2OC2CC1=O,2.60961,1.5592,1.13974,3.6141,74.6,-0.2428,-0.0149,0.2279,1108.2708,0.159662,-423.04688,-423.038651,-423.037707,-423.079873,31.411,-1874.7383582921,-1886.4614814301,-1897.1303894481,-1745.9308408801 -gdb_92056,CC1CN2CC2CC1=O,2.64348,1.52988,1.13506,1.448,78.36,-0.2301,-0.0176,0.2125,1128.1419,0.171719,-403.150558,-403.142067,-403.141123,-403.184326,32.247,-1927.526297899,-1939.9735664231,-1951.235470446,-1792.467535829 -gdb_92057,CC1NC2CC2CC1=O,2.79311,1.4792,1.06866,2.8222,79.03,-0.2199,-0.0099,0.21,1156.6433,0.172138,-403.158643,-403.150374,-403.14943,-403.191466,32.593,-1932.599708164,-1945.1862836861,-1956.448187709,-1796.947950089 -gdb_92058,CC1NC2CC2NC1=O,2.86409,1.53221,1.08764,3.7236,76.41,-0.2172,0.0332,0.2504,1122.4644,0.161313,-419.227032,-419.218873,-419.217929,-419.259632,32.028,-1826.910249821,-1838.67667108,-1849.345579098,-1697.4959312061 -gdb_92059,CC1NC2CC2OC1=N,2.85828,1.5713,1.10398,3.2001,77.26,-0.2258,0.0301,0.2559,1113.2556,0.160724,-419.195579,-419.187504,-419.18656,-419.228113,31.782,-1807.1732092441,-1818.992341259,-1829.661249277,-1677.717475035 -gdb_92060,CC1NC2CC2OC1=O,2.88492,1.57364,1.10898,4.4699,72.22,-0.2318,0.0132,0.245,1093.1544,0.14842,-439.097288,-439.089318,-439.088374,-439.129759,30.929,-1757.76566062,-1768.762128336,-1778.838040349,-1635.007957477 -gdb_92061,CC1OC2CC2CC1=O,2.78635,1.52913,1.09447,2.1325,75.19,-0.2267,-0.0169,0.2097,1123.6507,0.159236,-423.037551,-423.029361,-423.028417,-423.070432,31.739,-1868.8843268311,-1880.63192282,-1891.300830838,-1740.0065284111 -gdb_92062,CC1OC2CC2NC1=O,2.85211,1.58546,1.11408,3.3603,72.69,-0.2309,0.0239,0.2548,1089.79,0.14848,-439.106173,-439.098119,-439.097175,-439.138783,31.122,-1763.3410780851,-1774.284835045,-1784.360747058,-1640.6705986931 -gdb_92063,CC1OC2CC2OC1=N,2.84633,1.62467,1.12951,2.6727,73.68,-0.2483,0.0209,0.2693,1081.8306,0.147899,-439.075093,-439.067124,-439.066179,-439.107653,30.852,-1743.8380983651,-1754.8351935901,-1764.910478094,-1621.1362435231 -gdb_92064,CC1OC2CC2OC1=O,2.86867,1.62808,1.13439,3.504,68.6,-0.2494,0.0035,0.2529,1061.8294,0.13563,-458.976015,-458.96816,-458.967216,-459.008492,29.979,-1693.9367001581,-1704.116778665,-1713.599694673,-1577.920326202 -gdb_92065,CN1CC2CC2CC1=O,2.93307,1.45754,1.05206,3.6739,79.16,-0.2275,0.036,0.2635,1163.2784,0.172961,-403.179522,-403.171144,-403.170199,-403.212555,31.987,-1945.7014685751,-1958.2196456161,-1969.48092213,-1810.18148739 -gdb_92066,CN1CC2CC2NC1=O,2.74145,1.63165,1.16305,3.7569,76.2,-0.2288,0.0579,0.2867,1082.3451,0.161951,-419.242042,-419.233842,-419.232897,-419.274826,31.319,-1836.3291599111,-1848.069853301,-1858.73813381,-1707.0303029521 -gdb_92067,CN1CC2CC2OC1=O,3.01178,1.55793,1.10347,4.7633,72.24,-0.2414,0.0503,0.2917,1094.0338,0.148987,-439.112149,-439.104006,-439.103062,-439.145208,30.287,-1767.091071869,-1777.9789805281,-1788.054892541,-1644.7023440181 -gdb_92068,CN1CC2CN2CC1=O,3.00432,1.49123,1.0725,4.1719,76.3,-0.2354,0.0265,0.2619,1128.9465,0.161031,-419.21182,-419.203581,-419.202637,-419.244711,31.098,-1817.364582913,-1829.080803452,-1839.74971147,-1688.132869417 -gdb_92069,CN1CC2NC2CC1=O,2.93941,1.47585,1.05273,3.929,75.88,-0.2307,0.0349,0.2656,1140.2593,0.161547,-419.221857,-419.213549,-419.212605,-419.255208,31.162,-1823.662890746,-1835.335813164,-1846.004721182,-1694.71983139 -gdb_92070,CN1CC2OC2CC1=O,2.70075,1.62678,1.14655,3.9059,72.59,-0.24,0.0303,0.2703,1075.0242,0.148778,-439.109907,-439.101751,-439.100806,-439.142938,30.292,-1765.6841966911,-1776.563947733,-1786.639232237,-1643.277898588 -gdb_92071,NC1CC2CC2OC1=O,2.85986,1.53238,1.09373,3.3831,71.18,-0.2441,0.0112,0.2553,1098.3743,0.149497,-439.103936,-439.095923,-439.094979,-439.136562,30.818,-1761.937340452,-1772.9068252811,-1782.982737294,-1639.2769012041 -gdb_92072,OC1CC2CC2CC1=O,2.71581,1.49907,1.11551,3.1092,74.37,-0.2566,-0.0257,0.2309,1111.5605,0.160622,-423.046779,-423.038818,-423.037874,-423.079517,31.284,-1874.6749798831,-1886.566275433,-1897.235183451,-1745.7074476761 -gdb_92073,OC1CC2CC2NC1=O,2.93802,1.49954,1.08995,4.2106,71.71,-0.2537,0.0213,0.275,1095.4717,0.150234,-439.118288,-439.110683,-439.109738,-439.150272,30.401,-1770.9433496201,-1782.168858121,-1792.244142625,-1647.8800495941 -gdb_92074,OC1CC2CC2OC1=N,2.91642,1.53655,1.10514,3.268,72.65,-0.2606,0.02,0.2806,1087.262,0.149348,-439.08632,-439.078667,-439.077723,-439.118431,30.454,-1750.8831419081,-1762.078529977,-1772.15444199,-1627.8995355251 -gdb_92075,OC1CC2CC2OC1=O,2.94175,1.54292,1.11016,3.8318,67.67,-0.2709,0.002,0.2729,1067.1701,0.137166,-458.986568,-458.979055,-458.978111,-459.018551,29.52,-1700.5588026351,-1710.95348922,-1720.436405228,-1584.2324392331 -gdb_92076,OC1CC2CN2CC1=O,2.85885,1.49536,1.10127,2.0103,71.24,-0.2335,-0.0317,0.2018,1093.5166,0.148444,-439.077165,-439.069244,-439.0683,-439.110195,30.569,-1745.138297013,-1756.16551267,-1766.241424683,-1622.7313714011 -gdb_92077,OC1CC2NC2CC1=O,2.69149,1.55353,1.14283,4.2164,71.29,-0.257,-0.0232,0.2338,1076.5633,0.149295,-439.090885,-439.083098,-439.082153,-439.123464,30.397,-1753.7477204931,-1764.8590223561,-1774.93430686,-1631.0577883221 -gdb_92078,OC1CC2OC2CC1=O,2.69722,1.57972,1.15661,3.3247,67.57,-0.2665,-0.0313,0.2352,1050.9344,0.136454,-458.97481,-458.967119,-458.966175,-459.007265,29.658,-1693.1805518131,-1703.463541796,-1712.946457804,-1577.150372659 -gdb_92079,OC1CN2CC2CC1=O,2.85173,1.50015,1.10621,2.5538,71.3,-0.2364,-0.0313,0.2051,1090.9062,0.148495,-439.077796,-439.069884,-439.06894,-439.111068,30.492,-1745.534255192,-1756.56711843,-1766.643030443,-1623.279186758 -gdb_92080,CC1CC2CC2CC1C,2.38419,1.43659,1.16734,0.2609,91.12,-0.2572,0.0733,0.3305,1225.9024,0.231083,-352.365759,-352.356644,-352.3557,-352.398847,36.746,-2347.1616464871,-2363.6613681331,-2377.888252181,-2178.812904458 -gdb_92081,CC1CC2CC2CC1O,2.49121,1.46067,1.20018,1.6821,84.06,-0.2562,0.0628,0.319,1167.1766,0.207434,-388.29491,-388.285961,-388.285016,-388.327958,35.597,-2166.3700284971,-2181.1961836401,-2194.236448169,-2011.1111242081 -gdb_92082,CC1CC2CC2OC1C,2.44548,1.52846,1.22527,1.2871,84.73,-0.2384,0.0772,0.3156,1156.6622,0.206641,-388.289302,-388.280401,-388.279456,-388.322262,35.37,-2162.8509580251,-2177.7072336001,-2190.747498129,-2007.5368329441 -gdb_92083,CC1CC2CN2CC1O,2.60714,1.48919,1.23572,1.156,81.34,-0.2129,0.0641,0.277,1126.9343,0.195848,-404.331274,-404.322627,-404.321682,-404.3639,34.465,-2040.584594429,-2054.7110770371,-2067.158345561,-1891.4382553091 -gdb_92084,CC1CC2OC2CC1C,2.42288,1.49934,1.21482,1.8187,84.13,-0.2557,0.0759,0.3317,1160.8083,0.207198,-388.299128,-388.290368,-388.289424,-388.331881,34.944,-2169.016861459,-2183.9616158031,-2197.002507841,-2013.5728420151 -gdb_92085,CC1CC2OC2CC1O,2.55758,1.54428,1.2735,2.8243,77.01,-0.2532,0.0775,0.3307,1091.3237,0.184255,-424.232394,-424.224179,-424.223235,-424.264669,33.052,-1990.8074430041,-2004.316456756,-2016.171356784,-1848.1784123581 -gdb_92086,CC1CN2CC2CC1O,2.53982,1.5161,1.25039,2.3274,81.21,-0.211,0.0613,0.2723,1121.6751,0.195852,-404.330797,-404.32213,-404.321186,-404.36348,34.461,-2040.2852726361,-2054.3992050641,-2066.847101097,-1891.174701529 -gdb_92087,CC1OC2CC2CC1O,2.595,1.54945,1.27626,1.8464,77.59,-0.2489,0.0777,0.3267,1092.3089,0.183627,-424.219613,-424.211226,-424.210282,-424.252068,33.616,-1982.7872504751,-1996.188332679,-2008.043232707,-1840.2711714491 -gdb_92088,CC1OC2CC2OC1C,2.55672,1.58741,1.24119,0.7889,78.12,-0.2255,0.083,0.3085,1105.0381,0.182059,-424.206842,-424.198085,-424.197141,-424.239918,34.151,-1974.7733330361,-1987.94223691,-1999.797136938,-1832.6469370991 -gdb_92089,OC1CC2CC2CC1O,2.56831,1.50393,1.23731,1.9797,77.18,-0.2523,0.0611,0.3134,1099.3867,0.184857,-424.225589,-424.217378,-424.216434,-424.257828,33.427,-1986.5372442591,-2000.0487680471,-2011.903668075,-1843.8856232891 -gdb_92090,OC1CC2CN2CC1O,2.60416,1.54032,1.26516,1.2989,73.84,-0.2179,0.06,0.2779,1065.1844,0.172714,-440.258146,-440.249906,-440.248962,-440.290468,32.862,-1858.3628834281,-1870.967029202,-1882.228933225,-1722.140719672 -gdb_92091,OC1CC2NC2CC1O,2.57681,1.56066,1.29136,3.9704,73.52,-0.2437,0.0593,0.303,1053.4076,0.174323,-440.276734,-440.268991,-440.268047,-440.308637,31.748,-1870.02702072,-1882.943038467,-1894.20494249,-1733.541930693 -gdb_92092,OC1CC2OC2CC1O,2.59891,1.57501,1.29732,2.7466,69.67,-0.254,0.0769,0.331,1032.9899,0.161336,-460.159945,-460.152222,-460.151278,-460.191854,31.258,-1809.0118106141,-1821.051825797,-1831.720733815,-1679.268049774 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-gdb_92097,OC1CC2CC2CC=C1,2.68419,1.4064,1.01967,1.6573,83.45,-0.2406,0.0116,0.2522,1204.4196,0.184791,-387.083966,-387.075796,-387.074852,-387.116348,33.051,-2034.343389915,-2047.8812690811,-2059.736169109,-1892.0375264041 -gdb_92098,OC1CC2CN2CC=C1,2.83521,1.41519,1.04127,1.7329,80.45,-0.2235,0.0039,0.2274,1167.821,0.172854,-403.117627,-403.109618,-403.108673,-403.149855,32.124,-1906.8617990201,-1919.6115268821,-1930.872803396,-1770.8366730901 -gdb_92099,OC1CC2NC2CC=C1,2.71082,1.41798,1.02263,1.6364,79.92,-0.2434,0.0104,0.2539,1179.8329,0.173455,-403.126441,-403.118414,-403.11747,-403.158772,32.205,-1912.392663346,-1925.131096046,-1936.393000069,-1776.4321708431 -gdb_92100,OC1CC2OC2CC=C1,2.73125,1.42443,1.0268,1.5568,75.8,-0.2473,0.0027,0.25,1157.6309,0.160586,-423.008965,-423.001007,-423.000063,-423.041325,31.501,-1850.946354557,-1862.8395326341,-1873.508440652,-1721.741623948 -gdb_92101,OC1CN2CC2CC=C1,2.33483,1.76985,1.28894,2.5675,80.28,-0.2129,0.0068,0.2197,1050.8649,0.172661,-403.112969,-403.104798,-403.103854,-403.145285,32.308,-1903.938862098,-1916.5869335021,-1927.848837525,-1767.96895696 -gdb_92102,CC12CC3CC(O)C1C23,2.62567,1.65142,1.37959,1.222,81.71,-0.2419,0.0773,0.3191,1047.0922,0.18408,-387.076263,-387.068288,-387.067344,-387.108163,32.592,-2029.509688088,-2043.1699315091,-2055.024831537,-1886.9013652391 -gdb_92103,CC12CC3CC(O)C1N23,2.74357,1.64676,1.39903,1.8984,77.78,-0.2268,0.0676,0.2944,1022.8022,0.172404,-403.123179,-403.115254,-403.114309,-403.155112,31.84,-1910.3457289881,-1923.1481676061,-1934.40944412,-1774.135487903 -gdb_92104,CC12CN3CC(O)C1C23,2.69439,1.67846,1.40128,1.218,78.09,-0.2096,0.0736,0.2831,1018.5703,0.172458,-403.10701,-403.099193,-403.098249,-403.138779,31.678,-1900.199535967,-1913.0697455571,-1924.33164958,-1763.886383406 -gdb_92105,CC12OC3CC(O)C1C23,2.74455,1.72308,1.46278,2.4983,73.69,-0.2319,0.079,0.3108,979.9169,0.160338,-423.001062,-422.993545,-422.9926,-423.032603,30.74,-1845.9871509301,-1858.1570604761,-1868.825340985,-1716.2684904501 -gdb_92106,CC1CC2CC3(C)C2C13,2.55085,1.60044,1.31948,0.2508,88.51,-0.2411,0.0884,0.3295,1114.3454,0.207464,-351.150238,-351.141905,-351.140961,-351.182492,33.975,-2212.262899212,-2227.4762274081,-2240.517119446,-2056.7617764491 -gdb_92107,CC1CC2CC3(O)C2C13,2.57232,1.63285,1.33933,1.3656,81,-0.2294,0.0805,0.3099,1059.2634,0.184124,-387.073976,-387.06607,-387.065125,-387.105788,32.625,-2028.0745750051,-2041.7781165471,-2053.632389066,-1885.4110313641 -gdb_92108,CC1CC2OC3(C)C2C13,2.66015,1.67074,1.39852,1.5677,81.17,-0.2177,0.0874,0.3051,1047.1192,0.183218,-387.073211,-387.065141,-387.064197,-387.105267,32.559,-2027.5945306201,-2041.195160686,-2053.050060714,-1885.0840991751 -gdb_92109,CC1CN2CC3(O)C1C23,2.64152,1.65685,1.36028,0.2351,77.34,-0.2155,0.0726,0.2881,1030.8778,0.172364,-403.103705,-403.095927,-403.094983,-403.135435,31.761,-1898.125618722,-1911.0203011631,-1922.282205186,-1761.78799331 -gdb_92110,CC1OC2CC3(C)C2C13,2.72667,1.59766,1.35237,1.6679,81.66,-0.2329,0.0916,0.3245,1065.6363,0.183286,-387.074983,-387.066922,-387.065978,-387.107023,32.543,-2028.706476568,-2042.312754215,-2054.167654243,-1886.186004979 -gdb_92111,CC1OC2CC3(O)C2C13,2.7457,1.63309,1.37456,1.6056,74.29,-0.2346,0.0736,0.3081,1009.8734,0.159864,-422.998281,-422.990639,-422.989695,-423.029892,31.214,-1844.2420484011,-1856.333519322,-1867.00242734,-1714.5673135511 -gdb_92112,CN1CC2OC3(C)C2C13,3.19656,1.51221,1.24438,2.0479,79.22,-0.1959,0.0848,0.2806,1084.3656,0.171109,-403.099607,-403.091591,-403.090646,-403.131726,31.787,-1895.55408684,-1908.299422139,-1919.560698653,-1759.460562429 -gdb_92113,OC1CC2CC3(O)C2C13,2.65341,1.68233,1.40012,2.1582,74.15,-0.2306,0.0761,0.3067,993.1243,0.160507,-422.999333,-422.99172,-422.990776,-423.030882,31.367,-1844.902187869,-1857.011856551,-1867.680764569,-1715.1885474611 -gdb_92114,OC1CN2CC3(O)C1C23,2.73719,1.69812,1.41921,2.3647,70.53,-0.2111,0.0688,0.2799,965.7552,0.148855,-439.029692,-439.02222,-439.021276,-439.06112,30.481,-1715.3485622561,-1726.6575294541,-1736.733441467,-1591.936367226 -gdb_92115,CC1CC2CC3(CC3)C12,2.5436,1.54004,1.16646,0.1877,89.17,-0.2525,0.0784,0.3308,1168.8045,0.206518,-351.117978,-351.109446,-351.108502,-351.151217,34.295,-2192.019458872,-2207.1079127771,-2220.148804815,-2037.136432474 -gdb_92116,CC1CC2CC3(CO3)C12,2.59376,1.60729,1.2054,1.7378,82.04,-0.255,0.0647,0.3197,1108.2762,0.182587,-387.045188,-387.036892,-387.035948,-387.078445,32.635,-2010.0098459131,-2023.4686589451,-2035.323558973,-1868.2530527771 -gdb_92117,CC1CC2OC3(CC3)C12,2.70505,1.56236,1.20685,1.636,82.18,-0.2213,0.0757,0.297,1113.9483,0.182261,-387.043627,-387.035317,-387.034373,-387.076537,32.975,-2009.0303043641,-2022.4803322701,-2034.335232298,-1867.055765605 -gdb_92118,CC1CN2CC3(CN3)C12,2.5938,1.60152,1.19579,1.0927,82.24,-0.2146,0.0612,0.2758,1113.2959,0.183852,-383.194317,-383.186051,-383.185107,-383.227502,32.346,-1942.714525735,-1956.1915365281,-1968.046436556,-1800.5523617851 -gdb_92119,CC1CN2CC3(CO3)C12,2.60522,1.64657,1.21714,0.5806,78.49,-0.2201,0.0571,0.2772,1082.9006,0.171134,-403.078105,-403.069969,-403.069025,-403.111086,31.605,-1882.061388322,-1894.7314225411,-1905.993326564,-1746.508776669 -gdb_92120,CC1OC2CC3(CC3)C12,2.72543,1.5353,1.19845,1.6113,82.17,-0.2353,0.0789,0.3142,1114.8555,0.182608,-387.045898,-387.03768,-387.036736,-387.078515,32.728,-2010.4553773031,-2023.9631360371,-2035.818036065,-1868.296978407 -gdb_92121,CC1OC2CC3(CN3)C12,2.74332,1.56763,1.21549,1.818,78.78,-0.2358,0.0709,0.3067,1085.8318,0.171314,-403.08826,-403.080149,-403.079205,-403.120916,31.857,-1888.4337422171,-1901.119464161,-1912.381368184,-1752.6771901391 -gdb_92122,CC1OC2CC3(CO3)C12,2.75676,1.60624,1.23493,2.3268,75.1,-0.2433,0.0612,0.3045,1057.231,0.15861,-422.971952,-422.963987,-422.963042,-423.004437,31.082,-1827.7203639401,-1839.609149454,-1850.277429963,-1698.594071956 -gdb_92123,CN1CC2OC3(CC3)C12,3.14439,1.37982,1.12139,1.9029,80.39,-0.2104,0.0744,0.2848,1156.7192,0.17013,-403.076176,-403.067882,-403.066938,-403.109001,32.198,-1880.850923461,-1893.421811258,-1904.683715281,-1745.200420404 -gdb_92124,OC1CC2CC3(CC3)C12,2.54087,1.61251,1.19851,1.5877,81.75,-0.2465,0.0742,0.3207,1104.9784,0.183394,-387.045899,-387.037763,-387.036819,-387.07852,32.879,-2010.4560048121,-2024.0152192841,-2035.870119312,-1868.3001159521 -gdb_92125,OC1CC2CC3(CN3)C12,2.86062,1.52982,1.22605,2.0671,79.2,-0.2279,0.0669,0.2948,1080.0911,0.171707,-403.082751,-403.074659,-403.073715,-403.115351,32.124,-1884.976795136,-1897.674439751,-1908.936343774,-1749.185102554 -gdb_92126,OC1CC2CC3(CO3)C12,2.48788,1.80555,1.27657,3.0093,74.65,-0.2477,0.0582,0.3059,1024.0531,0.159855,-422.975087,-422.967478,-422.966534,-423.006996,30.833,-1829.687604655,-1841.7997833731,-1852.468691391,-1700.199867487 -gdb_92127,OC1CC2OC3(CC3)C12,2.73978,1.62086,1.24023,0.9866,74.81,-0.2303,0.0657,0.2959,1051.5418,0.159014,-422.970578,-422.962648,-422.961703,-423.003027,31.579,-1826.858166574,-1838.7689149031,-1849.437195412,-1697.709284266 -gdb_92128,OC1CN2CC3(CC3)C12,2.60397,1.64183,1.21654,1.5429,78.77,-0.2106,0.0542,0.2648,1078.321,0.171424,-403.076593,-403.068411,-403.067467,-403.109494,32.131,-1881.112594714,-1893.7537635191,-1905.015667542,-1745.509782341 -gdb_92129,OC1CN2CC3(CN3)C12,2.53572,1.7888,1.27684,3.0855,74.74,-0.2229,0.0521,0.275,1021.0949,0.161193,-419.124451,-419.116965,-419.116021,-419.156266,30.296,-1762.5397490921,-1774.7284839081,-1785.397391926,-1632.632835912 -gdb_92130,OC1CN2CC3(CO3)C12,2.78026,1.62331,1.23636,1.3481,71.97,-0.2219,0.0463,0.2682,1036.0512,0.147276,-438.998608,-438.990658,-438.989714,-439.031665,30.452,-1695.8430725,-1706.8520903961,-1716.928002409,-1573.453089631 -gdb_92131,CC1CC2CC3C(C2)C13,2.67175,1.66479,1.47708,0.1024,87.2,-0.2528,0.0789,0.3318,1045.048,0.210409,-351.182934,-351.175494,-351.17455,-351.214573,31.452,-2232.779933476,-2248.5536272091,-2261.594519247,-2076.892892678 -gdb_92132,CC1CC2CC3C(O2)C13,2.81018,1.68485,1.49539,1.3777,79.99,-0.2199,0.0819,0.3018,1002.7894,0.186224,-387.102223,-387.095024,-387.09408,-387.133701,30.056,-2045.799821728,-2059.9470121331,-2071.801912161,-1902.926690081 -gdb_92133,CC1CC2OC3C(O2)C13,2.90977,1.74206,1.55227,1.5093,72.52,-0.2238,0.0812,0.305,947.5086,0.161978,-423.023244,-423.016261,-423.015317,-423.054701,28.582,-1859.906555568,-1872.41155492,-1883.080462938,-1730.1351843321 -gdb_92134,CC1OC2CC3C(C2)C13,2.77221,1.7417,1.55585,1.3947,80.64,-0.2294,0.0823,0.3117,983.2815,0.185967,-387.107145,-387.099924,-387.09898,-387.138513,30.215,-2048.8884210261,-2063.021806233,-2074.876706261,-1905.946263389 -gdb_92135,CC1OC2CC3C(O2)C13,2.91321,1.78486,1.59157,2.0454,73.04,-0.2313,0.0828,0.3141,935.8938,0.162016,-423.031751,-423.024806,-423.023862,-423.063016,28.613,-1865.2447746311,-1877.773619325,-1888.442527343,-1735.352921667 -gdb_92136,CC1OC2CC3C1N3C2,2.83544,1.76337,1.57122,0.818,77.03,-0.2219,0.0842,0.3061,959.0904,0.174195,-403.144882,-403.13777,-403.136826,-403.176175,29.364,-1923.9645568151,-1937.27716025,-1948.539064273,-1787.35270997 -gdb_92137,CN1CC2CC3C(O2)C13,2.92919,1.72275,1.52891,0.8674,77.65,-0.1855,0.0823,0.2679,970.2255,0.17416,-403.130476,-403.123356,-403.122412,-403.161822,29.298,-1914.924662161,-1928.2322455241,-1939.494149547,-1778.346073293 -gdb_92138,CN1CC2OC3C(O2)C13,3.04001,1.78101,1.58497,1.3686,70.02,-0.194,0.0765,0.2706,916.051,0.149889,-439.049084,-439.042141,-439.041197,-439.080576,27.834,-1727.517216784,-1739.158136243,-1749.234048256,-1604.14518233 -gdb_92139,OC1CC2CC3C(C2)C13,2.69492,1.733,1.53543,1.2987,80.23,-0.2481,0.0778,0.3259,979.5591,0.186833,-387.107846,-387.100662,-387.099718,-387.139305,30.225,-2049.328304835,-2063.4849078751,-2075.339807903,-1906.443250517 -gdb_92140,OC1CC2CC3C(O2)C13,2.83076,1.75289,1.55533,1.7664,72.45,-0.2292,0.0784,0.3076,936.4736,0.162826,-423.028064,-423.021141,-423.020197,-423.059619,28.725,-1862.931148948,-1875.4737988401,-1886.142706858,-1733.2212735941 -gdb_92141,OC1CC2CC3C1N3C2,2.74397,1.75123,1.54731,2.3288,76.66,-0.2239,0.0698,0.2937,957.1484,0.174976,-403.144529,-403.137378,-403.136434,-403.17624,29.459,-1923.743046138,-1937.0311767221,-1948.293080745,-1787.3934980551 -gdb_92142,OC1CC2OC3C(O2)C13,2.96266,1.76136,1.56664,1.6198,65.67,-0.2272,0.0722,0.2994,899.2108,0.138275,-458.946253,-458.939485,-458.93854,-458.977555,27.437,-1675.2607773001,-1686.12295809,-1695.605246589,-1558.507080269 -gdb_92143,CC12C3C(O)CC1CN23,2.60984,1.56745,1.36044,2.4287,77.86,-0.2227,0.0707,0.2934,1052.2461,0.172034,-403.113868,-403.105786,-403.104842,-403.146062,32.103,-1904.5029926891,-1917.2069123941,-1928.468816417,-1768.456531453 -gdb_92144,CC12C3CC1CC(O)C23,2.47358,1.58264,1.3459,1.1359,81.61,-0.2408,0.0816,0.3224,1076.6079,0.183814,-387.075603,-387.06743,-387.066485,-387.107887,32.834,-2029.0955321481,-2042.6315287871,-2054.485801306,-1886.7281727551 -gdb_92145,CC12C3OC1CC(O)C23,2.51259,1.62857,1.36373,0.9652,74.17,-0.225,0.0769,0.3019,1031.6617,0.159554,-422.99267,-422.984693,-422.983748,-423.024916,31.428,-1840.721095402,-1852.602350808,-1863.270631317,-1711.444828767 -gdb_92146,CC1CC2CC3C1C23C,2.75665,1.44425,1.39038,0.4137,88.54,-0.238,0.086,0.324,1116.7781,0.207611,-351.14989,-351.141524,-351.14058,-351.182175,33.937,-2212.0445260801,-2227.2371464791,-2240.278038517,-2056.562856096 -gdb_92147,CC1CC2CC3C1C23O,2.77151,1.46769,1.40949,1.1703,80.92,-0.2328,0.0782,0.311,1063.1341,0.184154,-387.070905,-387.062932,-387.061988,-387.102776,32.685,-2026.147494866,-2039.8089933051,-2051.663893333,-1883.5209742561 -gdb_92148,CC1CC2OC3C1C23C,2.91466,1.47401,1.42934,1.835,81.1,-0.2186,0.0873,0.3059,1064.6477,0.183335,-387.068842,-387.060713,-387.059768,-387.100992,32.511,-2024.8529437991,-2038.4165508341,-2050.270823353,-1882.4014982001 -gdb_92149,CC1CC2OC3C1C23O,2.92784,1.49862,1.44848,0.9036,73.6,-0.2202,0.0695,0.2897,1011.1015,0.159888,-422.989026,-422.981324,-422.980379,-423.020713,31.211,-1838.4344526061,-1850.488272987,-1861.1565534961,-1708.80740844 -gdb_92150,CC1OC2CC3C1C23C,2.88976,1.4889,1.42187,1.601,81.82,-0.231,0.0908,0.3218,1065.1893,0.18343,-387.074697,-387.066562,-387.065617,-387.106841,32.519,-2028.5270089941,-2042.086850975,-2053.941123494,-1886.071798341 -gdb_92151,CC1OC2CC3C1C23O,2.94448,1.49954,1.43378,1.194,74.14,-0.2266,0.0732,0.2998,1013.9059,0.159798,-422.994198,-422.986403,-422.985459,-423.025968,31.374,-1841.6799291541,-1853.675391198,-1864.344299216,-1712.104968235 -gdb_92152,CC1OC2CN3C1C23C,3.04896,1.481,1.44092,0.8725,78.04,-0.2257,0.0864,0.3121,1040.7025,0.17158,-403.111249,-403.103198,-403.102254,-403.143337,31.813,-1902.859546618,-1915.582919102,-1926.844823125,-1766.746569428 -gdb_92153,CN1CC2NC3C1C23O,2.59385,1.64024,1.39397,2.1173,75.39,-0.1909,0.0731,0.264,1019.9783,0.160591,-419.131931,-419.124179,-419.123235,-419.163761,31.207,-1767.233516412,-1779.2553338341,-1789.924241852,-1637.336015867 -gdb_92154,CN1CC2OC3C1C23C,2.60083,1.6273,1.38096,2.3843,78.66,-0.1951,0.0826,0.2778,1050.8339,0.171177,-403.094845,-403.086756,-403.085812,-403.127134,31.742,-1892.565888982,-1905.265416124,-1916.527320147,-1756.579041101 -gdb_92155,CN1CC2OC3C1C23O,2.64054,1.64948,1.39741,1.4618,71.49,-0.1984,0.0662,0.2646,1000.7009,0.147771,-439.015049,-439.007412,-439.006468,-439.046832,30.416,-1706.159947969,-1717.365376182,-1727.441288195,-1582.970518634 -gdb_92156,OC1CC2CC3C1C23O,2.88436,1.49099,1.45622,2.4265,74.04,-0.2424,0.0728,0.3152,999.316,0.160432,-422.996185,-422.988462,-422.987518,-423.027821,31.519,-1842.9267895371,-1854.9674322291,-1865.636340247,-1713.2677424121 -gdb_92157,OC1CC2OC3C1C23O,3.03275,1.5297,1.49771,2.5949,66.11,-0.2336,0.0607,0.2943,946.9228,0.136855,-458.916517,-458.909342,-458.908398,-458.947718,29.482,-1656.6011696761,-1667.207954303,-1676.690870311,-1539.7840942361 -gdb_92158,CC12C3C(CN13)CC2O,2.54268,1.9026,1.31815,2.4246,77.83,-0.2237,0.0711,0.2948,1012.6862,0.172048,-403.112165,-403.104203,-403.103259,-403.144087,32.047,-1903.434344862,-1916.213565647,-1927.47546967,-1767.2172011781 -gdb_92159,CC12C3CC(CC1O)C23,2.20382,1.99205,1.49017,1.3164,81.27,-0.2474,0.0766,0.3241,1003.7923,0.18405,-387.074267,-387.066308,-387.065364,-387.106056,32.63,-2028.2571801241,-2041.9274636891,-2053.782363717,-1885.5792037761 -gdb_92160,CC12C3CC(CC1O)N23,2.21043,2.04357,1.52287,2.0255,77.47,-0.2283,0.0672,0.2955,977.4662,0.172425,-403.121299,-403.113424,-403.112479,-403.153066,31.833,-1909.1660120681,-1921.9998261361,-1933.26110265,-1772.8516044891 -gdb_92161,CC12C3CN(CC1O)C23,2.25735,2.02965,1.51209,1.411,77.7,-0.2101,0.0728,0.2829,974.9192,0.172451,-403.105028,-403.097226,-403.096281,-403.136695,31.685,-1898.955813129,-1911.835435354,-1923.096711868,-1762.57865465 -gdb_92162,CC12C3OC(CC1O)C23,2.28755,2.04389,1.53813,2.4062,73.21,-0.2322,0.0772,0.3095,950.6601,0.160285,-422.995395,-422.987881,-422.986937,-423.02687,30.758,-1842.431057427,-1854.6028495001,-1865.271757518,-1712.670981353 -gdb_92163,CC1CC2CC3C2C13C,2.15055,1.94581,1.42649,0.2662,87.95,-0.2451,0.0873,0.3324,1063.3134,0.207667,-351.147899,-351.13967,-351.138726,-351.179909,33.874,-2210.795155661,-2226.0737447931,-2239.114636831,-2055.1409207021 -gdb_92164,CC1CC2CC3C2C13O,2.18041,1.9712,1.44035,1.1021,80.48,-0.2425,0.0715,0.314,1016.952,0.183766,-387.070477,-387.06246,-387.061516,-387.102338,32.887,-2025.878921014,-2039.5128090571,-2051.367709085,-1883.246125314 -gdb_92165,CC1CC2OC3C2C13C,2.20949,2.01803,1.475,1.7154,80.51,-0.2188,0.0868,0.3056,1009.0843,0.18328,-387.067085,-387.059066,-387.058122,-387.098992,32.512,-2023.7504104861,-2037.383043511,-2049.237943539,-1881.1464802001 -gdb_92166,CC1CC2OC3C2C13O,2.22574,2.05329,1.4895,0.7122,73,-0.217,0.0644,0.2813,963.1934,0.15954,-422.988163,-422.980406,-422.979462,-423.019877,31.419,-1837.8929123391,-1849.9122197251,-1860.5811277431,-1708.282810916 -gdb_92167,CC1OC2CC3C2C13C,2.20054,2.03641,1.45786,1.5839,81.08,-0.2329,0.0885,0.3214,1013.2295,0.183476,-387.072784,-387.06479,-387.063846,-387.104645,32.463,-2027.3265842771,-2040.974905027,-2052.829805055,-1884.693788577 -gdb_92168,CC1OC2CC3C2C13O,2.22418,2.0699,1.47188,1.7768,73.73,-0.2371,0.0628,0.2999,967.3026,0.159634,-422.993375,-422.985608,-422.984664,-423.02506,31.434,-1841.1634892471,-1853.1765215431,-1863.845429561,-1711.535190063 -gdb_92169,CC1OC2CN3C2C13C,2.22318,2.09585,1.48255,0.6851,77.41,-0.227,0.0836,0.3106,985.2366,0.171589,-403.109211,-403.101284,-403.10034,-403.141052,31.772,-1901.5806832761,-1914.381866876,-1925.643770899,-1765.312711363 -gdb_92170,CN1CC2OC3C2C13C,2.62224,1.93086,1.34362,2.2415,78.16,-0.1947,0.0844,0.2792,1006.257,0.171397,-403.093004,-403.085213,-403.084269,-403.124742,31.562,-1891.410644913,-1904.297169737,-1915.55907376,-1755.078039573 -gdb_92171,OC1CC2CC3C2C13O,2.22145,2.02781,1.5045,1.4504,73.72,-0.2427,0.0731,0.3158,957.4577,0.16044,-422.996896,-422.989251,-422.988307,-423.028425,31.453,-1843.3729484361,-1855.4625368301,-1866.131444848,-1713.6467578481 -gdb_92172,OC1CC2OC3C2C13O,2.29478,2.08828,1.55785,1.1858,65.64,-0.2268,0.0681,0.2948,903.5164,0.136703,-458.916079,-458.908913,-458.907969,-458.947235,29.535,-1656.3263207341,-1666.938752942,-1676.42166895,-1539.481007389 -gdb_92173,OC1CN2CC3C2C13O,2.26919,2.0718,1.52961,1.7883,70.15,-0.2134,0.0679,0.2813,928.1041,0.148822,-439.026392,-439.018923,-439.017979,-439.057748,30.51,-1713.277782556,-1724.588632281,-1734.664544294,-1589.820406878 -gdb_92174,CC1CC2CC3C2CC13,2.52339,1.78015,1.57641,0.0791,87.56,-0.2592,0.0847,0.3439,1013.9182,0.209675,-351.140924,-351.1336,-351.132656,-351.172026,31.528,-2206.418280386,-2222.2647651631,-2235.305657201,-2050.1942672551 -gdb_92175,CC1CC2CC3C2OC13,2.58257,1.81611,1.62072,1.5239,79.8,-0.2295,0.0784,0.3079,967.7578,0.185725,-387.066975,-387.059839,-387.058895,-387.098038,30.065,-2023.6813844961,-2037.8681079681,-2049.723007996,-1880.547836614 -gdb_92176,CC1CC2OC3C2CC13,2.62405,1.84986,1.64146,1.596,79.92,-0.2291,0.0818,0.3109,957.1961,0.185723,-387.069541,-387.062513,-387.061568,-387.100414,29.955,-2025.2915725901,-2039.5460670341,-2051.400339553,-1882.038797998 -gdb_92177,CC1CC2OC3C2OC13,2.67859,1.88883,1.68719,0.194,72.49,-0.2387,0.0606,0.2993,912.0533,0.161586,-422.993285,-422.986445,-422.985501,-423.024109,28.525,-1841.1070134371,-1853.701746576,-1864.370654594,-1710.938429004 -gdb_92178,CC1CN2CC3C2CN13,2.6672,1.88545,1.66655,0.1311,80.84,-0.1901,0.0875,0.2776,945.2574,0.186106,-383.198541,-383.191489,-383.190545,-383.229438,29.942,-1945.365123751,-1959.6039304701,-1971.458830498,-1801.7672192091 -gdb_92179,CC1OC2CC3C2CC13,2.63302,1.85817,1.63342,1.3193,80.95,-0.235,0.0849,0.3199,958.975,0.185538,-387.063586,-387.056517,-387.055573,-387.094511,30.111,-2021.554756495,-2035.78352307,-2047.638423098,-1878.334612371 -gdb_92180,CC1OC2CC3C2OC13,2.69045,1.89362,1.66313,2.1003,73.35,-0.2268,0.0687,0.2956,917.4418,0.161335,-422.985181,-422.978306,-422.977362,-423.016038,28.705,-1836.0216805011,-1848.594450825,-1859.263358843,-1705.8738038651 -gdb_92181,CC1OC2CN3C2CC13,2.71959,1.87033,1.66276,0.4002,77.31,-0.2151,0.0832,0.2983,933.2314,0.173776,-403.096252,-403.089252,-403.088307,-403.127191,29.351,-1893.448794145,-1906.831678588,-1918.092955102,-1756.614809114 -gdb_92182,CN1CC2CC3C1CN23,2.949,1.7686,1.53833,1.3629,81.33,-0.2037,0.0839,0.2876,971.3405,0.186116,-383.212417,-383.205387,-383.204443,-383.243338,29.751,-1954.0724386351,-1968.325050552,-1980.17995058,-1810.489594309 -gdb_92183,CN1CC2OC3C2CC13,2.92776,1.7931,1.52915,2.0534,77.57,-0.2033,0.08,0.2833,956.7389,0.173546,-403.098788,-403.091825,-403.090881,-403.129723,29.154,-1895.040156969,-1908.446259245,-1919.708163268,-1758.203661902 -gdb_92184,OC1CC2CC3C1CN23,2.64354,1.86964,1.67738,2.091,76.84,-0.2094,0.0716,0.281,921.7723,0.174504,-403.10441,-403.097533,-403.096589,-403.135123,29.382,-1898.568012567,-1912.028080617,-1923.28998464,-1761.5922105021 -gdb_92185,OC1CC2CC3C2CC13,2.55446,1.85611,1.65071,1.3321,80.57,-0.2495,0.0776,0.3271,948.9722,0.186193,-387.069358,-387.062363,-387.061419,-387.100134,30.194,-2025.1767384431,-2039.451940684,-2051.306840712,-1881.8630954781 -gdb_92186,OC1CC2CC3C2OC13,2.60896,1.89739,1.70049,1.6112,72.84,-0.2344,0.066,0.3003,903.1902,0.162096,-422.993979,-422.98713,-422.986185,-423.024759,28.826,-1841.5425046831,-1854.131590241,-1864.79987075,-1711.3463098541 -gdb_92187,OC1CC2CN3C2CC13,2.63599,1.87506,1.68398,2.8598,76.88,-0.2066,0.0704,0.2769,921.7772,0.174529,-403.103451,-403.096574,-403.095629,-403.134151,29.377,-1897.9662314361,-1911.4262994861,-1922.687576,-1760.9822717541 -gdb_92188,OC1CC2NC3C2OC13,2.66874,1.95428,1.75404,3.0499,68.97,-0.2304,0.0587,0.2891,867.3366,0.151523,-439.037597,-439.031288,-439.030344,-439.067889,27.261,-1720.309020901,-1732.347781066,-1742.423693079,-1596.183975647 -gdb_92189,OC1CC2OC3C2CC13,2.66626,1.92491,1.71585,2.6098,72.43,-0.2419,0.0704,0.3124,893.2258,0.16287,-422.999658,-422.993193,-422.992249,-423.030044,28.079,-1845.1061282941,-1857.936177308,-1868.605085326,-1714.662694919 -gdb_92190,OC1CC2OC3C2NC13,2.69663,1.94757,1.74298,2.1383,68.7,-0.2285,0.0571,0.2856,868.2439,0.151543,-439.041003,-439.034662,-439.033718,-439.071328,27.322,-1722.4463165551,-1734.464996432,-1744.540908445,-1598.341979098 -gdb_92191,OC1CC2OC3C2OC13,2.71773,1.97114,1.76919,1.7371,65.05,-0.2427,0.0477,0.2905,847.8142,0.13871,-458.921466,-458.915203,-458.914258,-458.951775,26.628,-1659.7067117171,-1670.885784552,-1680.368073051,-1542.329898249 -gdb_92192,CC1CC2CC3CC12C3,3.02292,1.51273,1.27742,0.093,89.73,-0.2543,0.0913,0.3456,1108.3985,0.208684,-351.117787,-351.110179,-351.109235,-351.149271,32.376,-2191.8996046531,-2207.5678768741,-2220.608768912,-2035.9152999601 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-gdb_92441,OC1CC2OCC1C2=O,2.61601,1.60581,1.48801,2.8355,67.14,-0.231,-0.0255,0.2055,957.2968,0.137313,-458.971648,-458.96416,-458.963216,-459.003573,29.106,-1691.1963683551,-1701.606742665,-1711.089658673,-1574.833609431 -gdb_92442,CC1C2CC(O)C1CO2,2.32651,1.71037,1.43718,1.2423,76.91,-0.2379,0.0751,0.3129,1029.8608,0.184699,-424.23626,-424.228232,-424.227288,-424.268206,32.505,-1993.2333927981,-2006.8597507331,-2018.714650761,-1850.3979116911 -gdb_92443,CC1C2CCC1C(O)C2,2.40009,1.53262,1.35941,1.2611,83.76,-0.2562,0.0788,0.335,1107.7256,0.20861,-388.317091,-388.308758,-388.307814,-388.349371,34.052,-2180.2888056261,-2195.5015063131,-2208.542398351,-2024.5479744251 -gdb_92444,CC1C2COC1C(O)C2,2.50151,1.56173,1.38663,2.1159,76.9,-0.24,0.0762,0.3162,1060.1963,0.184501,-424.238408,-424.230256,-424.229311,-424.270625,32.584,-1994.5812821301,-2008.129828949,-2019.984101468,-1851.915855962 -gdb_92445,CC1CC2CCC1C2C,2.1411,1.65643,1.37148,0.1508,90.72,-0.2793,0.0761,0.3554,1144.9293,0.232646,-352.389003,-352.380521,-352.379577,-352.421359,35.052,-2361.747465683,-2378.6444005261,-2392.871284574,-2192.9393870661 -gdb_92446,CC1CC2CCC1C2O,2.15666,1.68754,1.38973,1.5183,83.11,-0.2475,0.0635,0.311,1093.0634,0.208789,-388.314832,-388.30647,-388.305526,-388.347198,34.096,-2178.8712627951,-2194.0657657211,-2207.106657759,-2023.1843973681 -gdb_92447,CC1CC2COC1C2C,2.26728,1.68837,1.41002,1.633,83.85,-0.2343,0.0798,0.3141,1089.6203,0.208469,-388.311983,-388.303708,-388.302764,-388.344195,33.579,-2177.083489654,-2192.332585863,-2205.373477901,-2021.2999878411 -gdb_92448,CC1CC2COC1C2O,2.2802,1.74386,1.44065,1.0026,76.65,-0.235,0.0661,0.3011,1033.3878,0.184756,-424.237277,-424.229232,-424.228287,-424.269326,32.427,-1993.8715694511,-2007.4872597331,-2019.3415322521,-1851.100721771 -gdb_92449,CC1CC2OCC1C2C,2.21167,1.69398,1.39277,1.6971,83.83,-0.2328,0.0797,0.3125,1096.8632,0.208459,-388.309816,-388.301549,-388.300605,-388.342054,33.617,-2175.7236776511,-2190.9777939321,-2204.01868597,-2019.9564910721 -gdb_92450,CC1CC2OCC1C2O,2.2119,1.75923,1.42517,0.9951,76.66,-0.2344,0.0668,0.3012,1040.1786,0.184735,-424.235313,-424.227266,-424.226322,-424.267384,32.498,-1992.6391417751,-2006.253577039,-2018.108477067,-1849.882099293 -gdb_92451,CC1OC2CCC1C2C,2.24166,1.72282,1.42246,1.4465,84.05,-0.2331,0.0809,0.314,1086.0078,0.208193,-388.315815,-388.307505,-388.30656,-388.34806,33.8,-2179.488104142,-2194.715237536,-2207.755502065,-2023.725310126 -gdb_92452,CC1OC2CCC1C2O,2.26552,1.77072,1.45497,1.4847,76.39,-0.2413,0.0766,0.3179,1028.4138,0.185027,-424.242424,-424.234544,-424.2336,-424.274267,32.308,-1997.1013582741,-2010.8205875411,-2022.675487569,-1854.2012437401 -gdb_92453,CC1OC2COC1C2C,2.37157,1.75426,1.46068,1.3203,77.15,-0.2392,0.0888,0.328,1032.7048,0.183949,-424.23636,-424.228248,-424.227304,-424.268493,32.324,-1993.296143698,-2006.869790877,-2018.724690905,-1850.578006774 -gdb_92454,CC1OC2COC1C2O,2.39281,1.8057,1.49274,0.6266,69.57,-0.2426,0.0795,0.3221,976.0712,0.160766,-460.161313,-460.153652,-460.152708,-460.192995,30.815,-1809.8702429261,-1821.9491636671,-1832.6180716851,-1679.9840375431 -gdb_92455,CC1OC2OCC1C2C,2.32747,1.76507,1.44787,2.3981,76.72,-0.2448,0.0852,0.33,1037.4168,0.184379,-424.242081,-424.234048,-424.233104,-424.274207,32.108,-1996.886122687,-2010.509343077,-2022.364243105,-1854.1635932 -gdb_92456,CC1OC2OCC1C2O,2.35676,1.81754,1.48521,1.7011,69.2,-0.25,0.0775,0.3276,978.8378,0.161161,-460.167667,-460.160089,-460.159145,-460.199349,30.596,-1813.8574351121,-1825.9884391001,-1836.6573471181,-1683.971229729 -gdb_92457,CN1CC2OCC1C2O,2.18665,1.89094,1.46609,2.1022,73.72,-0.219,0.0789,0.2979,1000.094,0.173376,-440.271494,-440.263817,-440.262872,-440.303205,31.074,-1866.7388735601,-1879.696306901,-1890.957583415,-1730.133301805 -gdb_92458,OC1CC2CCC1C2O,2.21243,1.74393,1.43622,1.8481,76.34,-0.2516,0.071,0.3226,1029.2628,0.185358,-424.242134,-424.234082,-424.233138,-424.274182,32.784,-1996.9193806641,-2010.5306783831,-2022.385578411,-1854.1479054751 -gdb_92459,OC1CC2COC1C2O,2.31434,1.77372,1.4672,1.9225,69.64,-0.2345,0.0621,0.2966,981.3886,0.16115,-460.157685,-460.14987,-460.148925,-460.189603,31.221,-1807.5936402741,-1819.5759246291,-1830.2442051381,-1677.855527015 -gdb_92460,OC1CC2OCC1C2O,2.27743,1.78898,1.45807,1.9545,69.49,-0.2345,0.0642,0.2987,982.3868,0.161247,-460.160907,-460.153113,-460.152169,-460.192724,31.3,-1809.6154742721,-1821.6109363161,-1832.2798443341,-1679.813982604 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-gdb_92489,OC1CC2COC1OC2,2.5546,1.68871,1.66427,2.6105,69,-0.2457,0.0692,0.3149,941.0308,0.162595,-460.171764,-460.164483,-460.163539,-460.203534,29.288,-1816.4283394851,-1828.745713646,-1839.414621664,-1686.5973548941 -gdb_92490,OC1CC2OCC1CO2,2.58921,1.63193,1.62365,2.1775,69.32,-0.2486,0.0719,0.3206,952.723,0.162219,-460.169896,-460.162447,-460.161503,-460.201848,29.619,-1815.2561526731,-1827.468105322,-1838.13701334,-1685.53937472 -gdb_92491,CC12CC(O)CC1CO2,2.79466,1.3319,1.11987,2.8522,77.43,-0.2415,0.0664,0.3079,1172.7867,0.182862,-424.22451,-424.215849,-424.214905,-424.257751,33.793,-1985.8601620481,-1999.089306786,-2010.944206814,-1843.837305096 -gdb_92492,CC12CCC1CC(O)C2,2.58993,1.33611,1.12988,1.3926,84.49,-0.2556,0.0718,0.3274,1211.0153,0.206843,-388.297284,-388.288402,-388.287458,-388.330567,35.405,-2167.8597348631,-2182.7279331091,-2195.768825147,-2012.748295189 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-gdb_92497,CC1CC2CCC2(C)C1,2.56692,1.32387,1.11822,0.1737,91.84,-0.2713,0.0782,0.3495,1269.1511,0.230282,-352.373917,-352.364787,-352.363843,-352.407376,36.599,-2352.280864909,-2368.7711739201,-2382.998057968,-2184.1649287191 -gdb_92498,CC1CC2CCC2(C)O1,2.36054,1.55924,1.36867,1.2522,84.37,-0.2358,0.0763,0.3121,1120.0639,0.206161,-388.303736,-388.29486,-388.293916,-388.336819,35.26,-2171.9084229311,-2186.7803862311,-2199.821278269,-2016.6714814571 -gdb_92499,CC1CC2CCC2(O)C1,2.64158,1.34193,1.13347,1.2239,84.72,-0.246,0.0733,0.3193,1217.4802,0.206764,-388.302933,-388.294149,-388.293204,-388.335895,35.415,-2171.4045332041,-2186.3342273321,-2199.374491861,-2016.0916631411 -gdb_92500,CC1CC2COC2(C)C1,2.76467,1.3201,1.11019,1.774,84.71,-0.2388,0.0775,0.3163,1230.9249,0.206461,-388.301574,-388.292697,-388.291753,-388.334906,34.944,-2170.5517484731,-2185.423084264,-2198.463976302,-2015.47105674 -gdb_92501,CC1CC2OCC2(C)C1,2.6299,1.34978,1.11936,1.8739,84.71,-0.2406,0.0751,0.3157,1226.1648,0.206387,-388.297867,-388.288914,-388.287969,-388.331374,34.935,-2168.22557261,-2183.049217717,-2196.089482246,-2013.254694952 -gdb_92502,CC1CC2OCC2(C)O1,2.44719,1.61776,1.41237,1.0447,77.47,-0.2458,0.0779,0.3237,1062.0987,0.182509,-424.22883,-424.220293,-424.219349,-424.261498,33.465,-1988.5710009281,-2001.8779567821,-2013.7328568101,-1846.188581319 -gdb_92503,CC1CC2OCC2(O)C1,2.69137,1.36869,1.13439,0.7925,77.78,-0.2489,0.0625,0.3114,1175.4126,0.182777,-424.224631,-424.216034,-424.21509,-424.257681,33.727,-1985.9360906371,-1999.205395951,-2011.060295979,-1843.793379466 -gdb_92504,CC1OC2CCC2(C)O1,2.48687,1.59547,1.37235,1.0227,77.67,-0.2431,0.0821,0.3252,1076.8277,0.18169,-424.233571,-424.224731,-424.223787,-424.267325,33.911,-1991.5460210971,-2004.6628417241,-2016.517741752,-1849.8450762621 -gdb_92505,OC1CC2CCC2(O)C1,2.40279,1.57261,1.38568,1.7989,76.97,-0.2436,0.0684,0.3121,1057.0654,0.183394,-424.229073,-424.220661,-424.219717,-424.26163,34.034,-1988.7234856151,-2002.1088800941,-2013.963780122,-1846.2714125071 -gdb_92506,OC1CC2OCC2(O)C1,2.53984,1.61754,1.4252,2.3634,69.86,-0.2565,0.057,0.3135,998.5647,0.160321,-460.155654,-460.147863,-460.146919,-460.187473,31.65,-1806.3191694951,-1818.316514066,-1828.985422084,-1676.518932845 -gdb_92507,CC1=C2CCC2CC1O,2.64502,1.44102,1.0301,1.7212,86.83,-0.2207,0.0218,0.2425,1211.0834,0.183019,-387.081172,-387.072445,-387.071501,-387.114347,33.959,-2032.590129769,-2045.7784864221,-2057.63338645,-1890.7818808951 -gdb_92508,CC1=C2COC2CC1O,2.74538,1.44884,1.04184,1.1674,78.9,-0.2351,0.0054,0.2404,1161.0757,0.159128,-422.994105,-422.985624,-422.984679,-423.027159,32.322,-1841.6215708171,-1853.186561687,-1863.8548421961,-1712.852331454 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-gdb_93693,CC1CCC(C)(C)OC1,3.00491,1.1221,1.036,1.1887,88.76,-0.239,0.0797,0.3187,1345.6479,0.228825,-389.520939,-389.511136,-389.510192,-389.554583,38.91,-2307.8626403441,-2323.9300082891,-2338.156892337,-2139.6067696471 -gdb_93694,CC1CCC(C)(O)CC1,3.04168,1.09995,1.00262,1.2889,88.7,-0.2584,0.0657,0.3241,1361.4682,0.229225,-389.529674,-389.51992,-389.518976,-389.563204,39.129,-2313.3439314591,-2329.4420473451,-2343.668931393,-2145.0165247361 -gdb_93695,CC1CCC(C)(O)CO1,3.15378,1.16187,1.05944,1.8329,81.74,-0.2434,0.0765,0.3199,1277.2217,0.205683,-425.452494,-425.443133,-425.442188,-425.485734,37.257,-2128.5795539901,-2143.1465479161,-2156.186812445,-1973.1851077571 -gdb_93696,CC1COC(C)(C)CO1,3.11325,1.17617,1.09066,0.0778,82.16,-0.2301,0.0879,0.318,1268.5898,0.204816,-425.442399,-425.432828,-425.431884,-425.475893,37.383,-2122.2448506351,-2136.680067671,-2149.720959709,-1967.009791688 -gdb_93697,CC1COC(OC1)(C)C,3.1097,1.17321,1.08771,1.533,81.66,-0.2511,0.0796,0.3307,1273.2608,0.204708,-425.447933,-425.438317,-425.437373,-425.481514,37.493,-2125.717485441,-2140.124464572,-2153.16535661,-1970.537019777 -gdb_93698,CC1OCC(CO1)(C)C,3.12983,1.18198,1.09705,1.4788,81.79,-0.2518,0.0786,0.3304,1262.0302,0.205153,-425.449103,-425.439614,-425.43867,-425.482497,37.034,-2126.4516709711,-2140.938343745,-2153.979235783,-1971.1538611241 -gdb_93699,CC1OCC(C)(O)CO1,3.28741,1.20706,1.10587,1.9182,74.72,-0.2444,0.0814,0.3258,1209.434,0.181484,-461.379872,-461.370608,-461.369664,-461.413141,35.886,-1946.6753625431,-1959.5254918451,-1971.3803918731,-1804.4140521711 -gdb_93700,CC1(CC(O)CN1)C#N,2.99023,1.22625,1.12991,4.955,74.97,-0.2459,0.0362,0.2822,1152.4333,0.160128,-419.221757,-419.212824,-419.21188,-419.255372,33.971,-1823.6001398461,-1834.880869139,-1845.5497771571,-1694.8227428661 -gdb_93701,CC1(CC(O)CO1)C#C,3.05674,1.23042,1.13568,1.8443,77.31,-0.2491,0.0423,0.2914,1158.735,0.15715,-422.995268,-422.985986,-422.985042,-423.029213,35.302,-1842.3513637841,-1853.4137199451,-1864.0826279631,-1714.1412349401 -gdb_93702,CC1(CC(O)CO1)C#N,3.05996,1.24034,1.14306,4.6679,72.03,-0.2732,0.0237,0.2969,1130.384,0.14693,-439.103097,-439.09418,-439.093236,-439.136777,33.234,-1761.4108604011,-1771.813077094,-1781.888989107,-1639.411815639 -gdb_93703,CC1(CCC(O)C1)C#C,2.74975,1.22249,1.0981,1.3069,83.7,-0.2559,0.0588,0.3147,1217.1782,0.181622,-387.073634,-387.064192,-387.063247,-387.108007,36.688,-2027.8599669271,-2040.5996546451,-2052.453927164,-1886.803473835 -gdb_93704,CC1(CCC(O)C1)C#N,2.88663,1.21899,1.11205,4.5254,78.48,-0.2815,0.0444,0.3258,1180.3399,0.171584,-403.183618,-403.174587,-403.173643,-403.217387,34.515,-1948.2717454391,-1960.380159103,-1971.642063126,-1813.213610878 -gdb_93705,CC1CC(C)(CO1)C#C,2.57784,1.22399,1.11099,1.4588,84.31,-0.2409,0.0536,0.2945,1246.1625,0.18074,-387.0721,-387.062372,-387.061428,-387.106642,36.669,-2026.897368121,-2039.4575882651,-2051.312488293,-1885.9469240501 -gdb_93706,CC1CC(C)(CO1)C#N,2.61391,1.21922,1.11538,3.8139,79.11,-0.2579,0.0344,0.2923,1223.0821,0.170468,-403.180379,-403.17095,-403.170006,-403.215211,34.587,-1946.2392437881,-1958.0979088701,-1969.359812893,-1811.8481512941 -gdb_93707,CC1CC(N)(CO1)C#N,2.69091,1.22231,1.12281,3.1606,75.66,-0.2585,0.0224,0.2809,1194.1176,0.159735,-419.223506,-419.21428,-419.213336,-419.257836,34.08,-1824.697653087,-1835.794522243,-1846.4634302611,-1696.368925042 -gdb_93708,CC1CC(O)(CO1)C#C,3.3858,1.1308,1.08768,2.4559,77.69,-0.2437,0.0321,0.2758,1203.5192,0.157161,-422.996449,-422.987085,-422.986141,-423.030469,35.387,-1843.0924519131,-1854.103352336,-1864.772260354,-1714.929386244 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-gdb_93713,CC1CCC(C)(O1)C#C,2.47865,1.24259,1.15368,1.296,84.34,-0.2526,0.0446,0.2972,1236.1065,0.180706,-387.076613,-387.066921,-387.065977,-387.111346,36.707,-2029.7293162381,-2042.3121267061,-2054.167026734,-1888.8987263861 -gdb_93714,CC1CCC(C)(O1)C#N,2.50549,1.24353,1.16015,4.0165,79.14,-0.2774,0.0264,0.3038,1210.911,0.170344,-403.184864,-403.175485,-403.174541,-403.219523,34.711,-1949.0536216531,-1960.9436621851,-1972.205566208,-1814.5539701021 -gdb_93715,CC1CCC(N)(C1)C#N,2.92997,1.06848,1.02485,4.7201,82.64,-0.2574,0.0331,0.2905,1300.1248,0.183705,-383.299595,-383.290253,-383.289309,-383.334011,35.631,-2008.777418237,-2021.5792293461,-2033.434129374,-1867.387717866 -gdb_93716,CC1CCC(O)(C1)C#C,3.16971,1.05856,1.01564,1.1141,84.75,-0.2583,0.0409,0.2992,1305.7417,0.181323,-387.075313,-387.065783,-387.064839,-387.109671,36.89,-2028.913554538,-2041.5980214641,-2053.452921492,-1887.8476488111 -gdb_93717,CC1CCC(O)(C1)C#N,3.15004,1.06375,1.02018,3.6087,79.38,-0.2952,0.022,0.3172,1278.4348,0.171047,-403.182909,-403.17374,-403.172796,-403.217111,34.802,-1947.8268415581,-1959.8486589801,-1971.110563003,-1813.040418394 -gdb_93718,CC1CNC(C)(C1)C#N,2.53214,1.22004,1.11834,3.1338,82.67,-0.2377,0.0368,0.2745,1242.9983,0.18315,-383.300082,-383.290562,-383.289618,-383.33451,35.651,-2009.08301512,-2021.7731296271,-2033.628029655,-1867.7008448571 -gdb_93719,CC1COC(C)(C1)C#C,2.55546,1.22689,1.10899,1.6184,84.26,-0.2475,0.0461,0.2936,1251.2586,0.180599,-387.072233,-387.062498,-387.061554,-387.106793,36.74,-2026.980826818,-2039.536654399,-2051.391554427,-1886.041677909 -gdb_93720,CC1COC(C)(C1)C#N,2.58824,1.22653,1.11413,4.1615,79.06,-0.2713,0.0288,0.3001,1226.7762,0.170322,-403.180379,-403.170999,-403.170055,-403.214596,34.733,-1946.2392437881,-1958.128656811,-1969.390560834,-1811.462233259 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-gdb_93737,CC1COC(C)(C1)C=O,2.47983,1.24837,1.08538,2.0885,78.8,-0.237,-0.0237,0.2133,1248.5856,0.180621,-424.254219,-424.244536,-424.243591,-424.289146,35.571,-2004.502826929,-2017.090657469,-2028.944929988,-1863.537950151 -gdb_93738,CC1COC(C)(O1)C=O,3.21604,1.18968,1.11656,3.5128,72.11,-0.2378,-0.0288,0.2089,1180.3911,0.156396,-460.181288,-460.171833,-460.170889,-460.215966,34.177,-1822.4047352011,-1833.3579047961,-1844.026812814,-1694.3985467821 -gdb_93739,CC1OCC(C)(O1)C=O,2.94313,1.25865,1.12025,2.3404,71.62,-0.2462,-0.0323,0.2139,1171.5931,0.156425,-460.182267,-460.172796,-460.171852,-460.217302,34.053,-1823.0190665121,-1833.9621959631,-1844.6311039811,-1695.2368988061 -gdb_93740,OC1CCC(O)(C1)C=O,2.87335,1.27242,1.14474,3.7707,71.13,-0.2485,-0.0244,0.2241,1133.6783,0.158411,-460.185355,-460.176432,-460.175488,-460.219381,33.766,-1824.9568143041,-1836.243818687,-1846.912726705,-1696.5414900171 -gdb_93741,CC1=C(C)CC(O)CC1,2.56879,1.22307,0.86793,1.4187,89.39,-0.2216,0.0331,0.2547,1393.97,0.205445,-388.322038,-388.312115,-388.311171,-388.356415,37.69,-2183.3930926491,-2197.6080540261,-2210.648946064,-2028.9681478211 -gdb_93742,CC1CC(C)=C(C)CO1,2.62703,1.26218,0.8932,1.2703,89.91,-0.2238,0.0315,0.2554,1385.0635,0.204651,-388.31847,-388.308455,-388.307511,-388.353016,37.499,-2181.1541405371,-2195.3113710861,-2208.352263124,-2026.8352447301 -gdb_93743,CC1CCC(C)=C(C)C1,2.53335,1.21688,0.86469,0.0637,96.75,-0.2166,0.0378,0.2544,1453.3875,0.228888,-352.397373,-352.387187,-352.386243,-352.431962,38.906,-2366.9997160131,-2382.8273755201,-2397.054259568,-2199.5928649931 -gdb_93744,CC1=C(C#C)C(O)CC1,1.99152,1.63809,0.99304,2.2546,88.16,-0.2256,-0.0182,0.2074,1225.5407,0.157652,-385.884058,-385.874535,-385.873591,-385.91829,35.481,-1909.241940657,-1920.1536946581,-1930.822602676,-1781.4679305681 -gdb_93745,CC1=C(C#N)C(O)CC1,2.01333,1.64518,1.00244,3.7052,81.67,-0.2575,-0.0399,0.2176,1196.2623,0.147499,-401.991223,-401.982091,-401.981147,-402.025302,33.196,-1827.884771298,-1838.1527010651,-1848.228613078,-1706.392126299 -gdb_93746,CC1CCC(C)=C1C#C,1.87887,1.72675,0.94688,0.8237,95.53,-0.215,-0.0096,0.2054,1288.8141,0.181172,-349.960333,-349.950618,-349.949674,-349.994527,36.672,-2093.438422481,-2106.0074277511,-2117.862327779,-1952.5256289501 -gdb_93747,CC1CCC(C)=C1C#N,1.87888,1.74383,0.95207,4.4903,88.84,-0.2477,-0.0321,0.2156,1262.0281,0.171071,-366.067584,-366.058245,-366.057301,-366.101622,34.455,-2012.1352188961,-2024.0509872971,-2035.31289132,-1877.5019079281 -gdb_93748,CC1OCC(C)=C1C#C,1.97094,1.70316,0.9747,1.4432,88.44,-0.223,-0.0193,0.2037,1233.8112,0.156867,-385.88086,-385.871261,-385.870317,-385.915264,35.191,-1907.235166875,-1918.099230192,-1928.76813821,-1779.569088334 -gdb_93749,CC1OCC(C)=C1C#N,1.97661,1.71422,0.97886,3.3978,82.01,-0.2503,-0.0429,0.2074,1207.8807,0.146646,-401.986311,-401.977057,-401.976112,-402.020636,33.031,-1824.8024470901,-1834.993820759,-1845.069105263,-1703.4641693051 -gdb_93750,CC1=C(C=O)C(O)CC1,2.12363,1.6109,0.96122,4.2285,81.68,-0.2491,-0.0609,0.1882,1224.2551,0.1587,-423.06471,-423.055717,-423.054773,-423.098417,33.385,-1885.9268437621,-1897.1705500241,-1907.8394580421,-1757.567367776 -gdb_93751,CC1=C(C=O)C(O)CN1,2.19189,1.62108,0.97867,5.5863,80.33,-0.2126,-0.0356,0.177,1188.8011,0.147681,-439.119943,-439.110929,-439.109985,-439.153908,32.968,-1771.9818770151,-1782.323225335,-1792.399137348,-1650.161672318 -gdb_93752,CC1CCC(C)=C1C=O,1.95103,1.61352,0.99057,3.6944,88.48,-0.2411,-0.0492,0.1919,1262.5264,0.181787,-387.136409,-387.12688,-387.125936,-387.170663,35.18,-2067.2518444021,-2079.9369388371,-2091.791838865,-1926.1206777391 -gdb_93753,CC1CCC(N)=C1C=O,1.99081,1.61794,0.99963,5.2978,86.2,-0.2115,-0.0292,0.1823,1228.0895,0.171187,-403.193868,-403.184568,-403.183624,-403.22766,35.028,-1954.703712689,-1966.6433264321,-1977.905230455,-1819.6600108351 -gdb_93754,CC1CNC(C)=C1C=O,2.06012,1.61329,0.95501,5.4388,87.47,-0.2032,-0.0255,0.1777,1253.1023,0.17081,-403.191129,-403.181671,-403.180727,-403.22539,34.726,-1952.984965538,-1964.8254328591,-1976.087336882,-1818.235565405 -gdb_93755,CC1OCC(C)=C1C=O,2.0165,1.65122,0.97679,3.6249,82.01,-0.2421,-0.0598,0.1824,1225.8036,0.157302,-423.057049,-423.047597,-423.046653,-423.091618,33.779,-1881.1194973131,-1892.075176944,-1902.744084962,-1753.300934085 -gdb_93756,CC1OCC(N)=C1C=O,2.06138,1.65594,0.98476,5.3192,79.62,-0.2218,-0.0387,0.1831,1191.325,0.146602,-439.112963,-439.103662,-439.102717,-439.14743,33.731,-1767.601864195,-1777.763117432,-1787.838401936,-1646.0966690161 -gdb_93757,NC1=C(C=O)C(O)CC1,2.18753,1.61632,0.96867,6.0513,79.41,-0.221,-0.0397,0.1813,1187.5295,0.148157,-439.123467,-439.114677,-439.113733,-439.156756,33.25,-1774.193218731,-1784.675129067,-1794.7510410801,-1651.94881795 -gdb_93758,CC1=CC(=O)C(O)CC1,2.4583,1.41842,1.04057,3.0634,80.5,-0.231,-0.0492,0.1818,1197.0807,0.159496,-423.071093,-423.062306,-423.061362,-423.104608,33.185,-1889.9322337091,-1901.305206825,-1911.974114843,-1761.452275995 -gdb_93759,CC1=CC(=O)C(O)CN1,3.0837,1.29971,0.94527,5.559,77.84,-0.221,-0.035,0.1859,1220.2962,0.148501,-439.133092,-439.124552,-439.123607,-439.166127,32.496,-1780.232992856,-1790.871780442,-1800.947064946,-1657.829204789 -gdb_93760,CC1CCC(C)=CC1=O,2.85835,1.25496,0.90869,3.8901,87.61,-0.2309,-0.0407,0.1902,1326.9854,0.1826,-387.149368,-387.14022,-387.139276,-387.183076,34.707,-2075.383733533,-2088.3079088971,-2100.162808925,-1933.9099469561 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-gdb_93765,CC1OCC(C)=CC1=O,2.9111,1.31863,0.94241,3.649,80.94,-0.2288,-0.0495,0.1793,1259.2818,0.158172,-423.064951,-423.05595,-423.055006,-423.098658,33.372,-1886.0780734311,-1897.3167596211,-1907.985667639,-1757.7185974451 -gdb_93766,CC1OCC(N)=CC1=O,2.92523,1.34779,0.95573,5.3007,78.99,-0.2166,-0.0254,0.1913,1212.6036,0.147761,-439.122592,-439.11387,-439.112926,-439.155798,33.18,-1773.644148356,-1784.168729304,-1794.244641317,-1651.3476643281 -gdb_93767,CC1=CC(=O)N(CC1)C,2.98904,1.28969,0.93165,4.2798,84.61,-0.2283,-0.0237,0.2046,1284.6821,0.171641,-403.207958,-403.19883,-403.197885,-403.241727,33.721,-1963.5453144991,-1975.59285979,-1986.854136304,-1828.4871799381 -gdb_93768,CN1CCC(=CC1=O)N,3.02938,1.3112,0.94232,5.3679,82.36,-0.2109,-0.0032,0.2077,1239.4685,0.161087,-419.263184,-419.254304,-419.25336,-419.29652,33.531,-1849.595955189,-1860.909942459,-1871.578850477,-1720.643483198 -gdb_93769,NC1=CC(=O)C(O)CC1,3.00258,1.29569,0.93607,6.3671,78.66,-0.2261,-0.0287,0.1975,1215.0443,0.149141,-439.13773,-439.129414,-439.12847,-439.170324,32.644,-1783.143379598,-1793.9227292,-1803.998641213,-1660.462860062 -gdb_93770,CC1=CC(O)C(O)CC1,2.87491,1.21871,0.95648,3.048,81.12,-0.2478,0.0071,0.2549,1285.149,0.183134,-424.250009,-424.24093,-424.239986,-424.283318,35.5,-2001.861014039,-2014.827860015,-2026.682760043,-1859.880827699 -gdb_93771,CC1C=C(C)CCC1O,2.74817,1.20983,0.94558,1.5838,88.6,-0.2295,0.0324,0.2618,1339.2588,0.205981,-388.319437,-388.309777,-388.308832,-388.353286,37.345,-2181.7609417401,-2196.1409379841,-2209.181202513,-2027.0046721601 -gdb_93772,CC1CCC(C)=CC1C,2.66878,1.2001,0.93519,0.242,95.8,-0.2261,0.0355,0.2616,1399.0892,0.229545,-352.392983,-352.383159,-352.382215,-352.42689,38.483,-2364.2449515031,-2380.2997692681,-2394.526653316,-2196.4101393451 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-gdb_93789,CC1CCC(O)C(=N)O1,2.85116,1.31588,0.97424,3.5977,76.56,-0.2576,0.0246,0.2822,1238.6303,0.171828,-440.314451,-440.305583,-440.304639,-440.348105,33.821,-1893.6947776731,-1905.9048477951,-1917.1667518181,-1758.308455905 -gdb_93790,CC1CCC(O)C(=O)C1,2.27302,1.38376,1.06402,1.6701,78.8,-0.2315,-0.0181,0.2134,1226.8272,0.18302,-424.267032,-424.257952,-424.257008,-424.300685,34.848,-2012.543099746,-2025.5093182131,-2037.364218241,-1870.778776502 -gdb_93791,CC1CCC(O)C(=O)N1,2.85608,1.28441,0.9499,4.5825,75.52,-0.2548,0.0261,0.2809,1256.1084,0.172275,-440.340117,-440.331165,-440.330221,-440.373942,34.006,-1909.8004236671,-1921.957783033,-1933.219687056,-1774.521405938 -gdb_93792,CC1CCC(O)C(=O)O1,2.8683,1.32269,0.97837,4.0715,71.61,-0.2699,0.0069,0.2767,1218.3853,0.15965,-460.214959,-460.206215,-460.205271,-460.248548,32.88,-1843.5335907401,-1854.932919234,-1865.6018272521,-1714.8440450201 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-gdb_93905,OC1CCC(O)C2OC12,2.78076,1.45291,1.16608,1.2564,69.74,-0.2637,0.0671,0.3307,1088.2407,0.160568,-460.153556,-460.145448,-460.144504,-460.186042,32.092,-1805.0026556131,-1816.801079831,-1827.469987849,-1675.620967466 -gdb_93906,CC1CC=CC(C)CO1,2.54521,1.33001,1.03632,0.8662,87.95,-0.2328,0.0226,0.2554,1279.2265,0.206354,-388.303538,-388.294212,-388.293268,-388.337377,36.024,-2171.7841761491,-2186.3737603991,-2199.414652437,-2017.0216314791 -gdb_93907,CC1CC=CC(O)CO1,2.60322,1.34373,1.03561,2.2484,80.54,-0.245,0.0103,0.2553,1231.1658,0.183066,-424.228108,-424.219088,-424.218144,-424.261861,34.626,-1988.1179394301,-2001.1218084371,-2012.976708465,-1846.4163670861 -gdb_93908,CC1CCC(C)C=CC1,2.48541,1.23864,0.98149,0.2067,94.38,-0.2342,0.026,0.2602,1362.8824,0.230545,-352.378647,-352.36908,-352.368136,-352.412776,37.503,-2355.248982479,-2371.4650700571,-2385.691954105,-2187.5534773191 -gdb_93909,CC1CCC(C)N=CO1,2.66807,1.32056,1.0623,2.2332,83.6,-0.2375,0.0194,0.257,1243.3163,0.194849,-404.366933,-404.357787,-404.356842,-404.40087,35.099,-2062.9609378601,-2076.774293477,-2089.221562001,-1914.6372630391 -gdb_93910,CC1CCC(O)C=CC1,2.56211,1.23687,0.96922,1.7495,87.23,-0.2466,0.0099,0.2565,1322.3922,0.206916,-388.303893,-388.294413,-388.293469,-388.338293,36.409,-2172.0069418441,-2186.4998897081,-2199.540781746,-2017.5964297231 -gdb_93911,CC1CCC(O)CC=C1,2.50803,1.25501,0.99129,1.1668,87.03,-0.2386,0.0209,0.2595,1301.2528,0.20708,-388.304445,-388.295146,-388.294202,-388.338369,36.28,-2172.353326812,-2186.9598538051,-2200.000745843,-2017.6441204071 -gdb_93912,CC1COC(C)C=CC1,2.66684,1.25792,0.96649,1.1314,88.37,-0.2373,0.0266,0.264,1328.8299,0.206227,-388.299086,-388.289705,-388.288761,-388.333082,36.156,-2168.990506081,-2183.5455773361,-2196.586469374,-2014.326480324 -gdb_93913,CC1OCC(C)N=CO1,2.74594,1.41433,1.11787,1.5196,77.08,-0.2416,0.0177,0.2593,1165.9887,0.171211,-440.298774,-440.289976,-440.289032,-440.332204,33.296,-1883.8573190801,-1896.1113148321,-1907.373218855,-1748.330435296 -gdb_93914,CC1OCC(O)CC=C1,2.71831,1.26456,0.97097,0.5322,80.96,-0.2413,0.0236,0.2649,1271.3874,0.182852,-424.223664,-424.214592,-424.213648,-424.257357,34.88,-1985.329289434,-1998.3005279731,-2010.155428001,-1843.59006655 -gdb_93915,OC1CCC(O)C=CC1,2.58693,1.25235,0.9787,2.407,79.9,-0.2495,0.0048,0.2544,1260.9856,0.183524,-424.229207,-424.220056,-424.219111,-424.26315,35.142,-1988.807571821,-2001.729237149,-2013.583509668,-1847.2252261871 -gdb_93916,CC(=O)C1CC(O)CO1,2.73248,1.37725,1.15244,3.296,71.79,-0.2387,-0.0344,0.2043,1136.7225,0.158459,-460.186715,-460.177706,-460.176762,-460.221202,33.045,-1825.8102265441,-1837.0432651531,-1847.712173171,-1697.684183906 -gdb_93917,CC(=O)C1CCC(O)C1,2.91324,1.11858,0.9575,3.8113,78.67,-0.238,-0.005,0.233,1313.6151,0.181891,-424.262422,-424.252853,-424.251909,-424.298271,35.164,-2009.6502832561,-2022.3096498221,-2034.16454985,-1869.2639697761 -gdb_93918,CC(=O)N1CCC(O)C1,3.06161,1.13239,0.96553,3.4809,75.93,-0.2368,0.0299,0.2667,1280.4418,0.170852,-440.328691,-440.31918,-440.318236,-440.36362,34.387,-1902.630505833,-1914.4370876681,-1925.698991691,-1768.04425804 -gdb_93919,CC1CC(C[NH2+]1)C([O-])=O,3.46059,1.10189,1.04235,6.0269,74.53,-0.247,0.0301,0.2771,1233.2845,0.1733,-440.333911,-440.325458,-440.324514,-440.367348,32.206,-1905.9061028131,-1918.3765891701,-1929.638493193,-1770.383611592 -gdb_93920,CC1CC(CO1)C(C)=O,3.62947,0.98717,0.85994,1.913,79.22,-0.2459,-0.0141,0.2318,1415.0459,0.181426,-424.261604,-424.251862,-424.250918,-424.29787,34.954,-2009.136980894,-2021.6877884031,-2033.5426884311,-1869.012338667 -gdb_93921,CC1CC(CO1)C(N)=O,3.80102,0.94684,0.88216,3.2747,75.88,-0.245,0.0271,0.2721,1386.6108,0.171355,-440.333874,-440.324277,-440.323333,-440.370021,34.581,-1905.8828849801,-1917.635501041,-1928.897405064,-1772.0609431491 -gdb_93922,CC1CCC(C1)C(C)=O,3.3206,0.99355,0.85417,2.5338,86.1,-0.2388,-0.0053,0.2335,1460.5017,0.205384,-388.338989,-388.32905,-388.328106,-388.375072,36.543,-2194.0299977081,-2208.2349189411,-2221.275810979,-2040.6755832341 -gdb_93923,CC1CCC(C1)C(N)=O,3.41491,0.97635,0.8811,3.2864,82.64,-0.2403,0.037,0.2773,1418.7545,0.194998,-404.410858,-404.400863,-404.399919,-404.448016,36.282,-2090.5242706851,-2103.8048711611,-2116.252767194,-1944.2218023531 -gdb_93924,CC1CCC([NH2+]1)C([O-])=O,3.09737,1.13814,0.91618,5.4521,74.59,-0.2444,0.0223,0.2667,1303.1724,0.172816,-440.338394,-440.329682,-440.328738,-440.37273,32.647,-1908.7192256601,-1921.0271871861,-1932.289091209,-1773.76086503 -gdb_93925,CC1CCC(O1)C(C)=O,3.28285,1.08913,0.93995,2.9951,79.25,-0.2299,-0.0091,0.2208,1345.0481,0.181184,-424.262309,-424.252585,-424.251641,-424.297759,35.143,-2009.5793747391,-2022.1414774101,-2033.996377438,-1868.942685168 -gdb_93926,CC1CCC(O1)C(N)=O,3.33525,1.14799,0.99257,2.9931,74.45,-0.2293,0.0338,0.2631,1253.1488,0.171521,-440.339421,-440.330211,-440.329267,-440.374238,34.34,-1909.3636774031,-1921.3591394471,-1932.6210434701,-1774.707148602 -gdb_93927,CC1CCN(C1)C(C)=O,3.47282,1.02667,0.82483,3.9562,83.96,-0.2286,0.0393,0.2679,1446.1242,0.194572,-404.406227,-404.396529,-404.395585,-404.441097,35.566,-2087.618276506,-2101.085247155,-2113.533143188,-1939.880067582 -gdb_93928,CC1CCN(C1)C(N)=O,3.55357,1.03326,0.8325,3.9569,80.11,-0.2258,0.0643,0.2901,1408.0893,0.184375,-420.468644,-420.459285,-420.45834,-420.503126,34.919,-1978.181334415,-1990.9718503621,-2002.8261228811,-1836.5770259661 -gdb_93929,CC1C[NH2+]C(C1)C([O-])=O,3.43588,1.09731,0.93362,5.3503,73.95,-0.2452,0.019,0.2642,1289.8975,0.172979,-440.334365,-440.325697,-440.324753,-440.368662,32.518,-1906.1909918991,-1918.5265638211,-1929.788467844,-1771.2081584181 -gdb_93930,CC1COC(C1)C(C)=O,3.03422,1.08938,1.01545,2.9377,78.74,-0.2303,-0.0128,0.2175,1314.3525,0.18124,-424.257382,-424.247637,-424.246693,-424.292866,35.066,-2006.4876378961,-2019.036562878,-2030.891462906,-1865.872283631 -gdb_93931,CC1COC(C1)C(N)=O,3.02271,1.13019,0.96662,3.0047,74.71,-0.2303,0.035,0.2653,1289.5795,0.171605,-440.336065,-440.326817,-440.325872,-440.370749,34.312,-1907.2577571991,-1919.229373901,-1930.490650415,-1772.517769701 -gdb_93932,CC1COC(O1)C(C)=O,3.37314,1.16153,0.99789,1.8277,72.02,-0.2311,-0.0184,0.2127,1256.5186,0.157208,-460.184765,-460.175287,-460.174342,-460.219839,33.595,-1824.5865839941,-1835.5253208821,-1846.1936013911,-1696.8288891391 -gdb_93933,CC1COC(O1)C(N)=N,3.37807,1.09587,1.00166,3.6702,73.73,-0.2389,0.0258,0.2647,1268.0261,0.159736,-456.353885,-456.344825,-456.343881,-456.388542,33.56,-1769.8357962351,-1781.0362043761,-1791.7051123941,-1641.456239961 -gdb_93934,CC1COC(O1)C(N)=O,3.2008,1.15266,1.00779,4.4428,68.41,-0.2344,0.02,0.2544,1229.1309,0.147425,-476.25784,-476.248828,-476.247884,-476.292592,32.775,-1721.8376328251,-1732.1796086541,-1742.2555206671,-1600.2552540391 -gdb_93935,CC1OCC(O1)C(C)=O,3.55879,1.08959,0.9528,2.5404,72.23,-0.2418,-0.0192,0.2226,1295.3223,0.157142,-460.186997,-460.177483,-460.176539,-460.222435,33.523,-1825.9871840821,-1836.9033306461,-1847.572238664,-1698.4579025031 -gdb_93936,CC1OCC(O1)C(N)=O,3.51307,1.17291,1.00936,2.9883,67.73,-0.2387,0.0278,0.2665,1202.9906,0.147422,-476.264094,-476.255097,-476.254153,-476.298594,32.82,-1725.7620741111,-1736.113462575,-1746.189374588,-1604.021563057 -gdb_93937,C[NH+]1CCC(C1)C([O-])=O,3.07441,1.19689,1.06745,5.6936,75.47,-0.2479,0.0275,0.2754,1206.6967,0.172903,-440.32864,-440.320098,-440.319154,-440.362032,32.086,-1902.5985028741,-1915.0131409301,-1926.2750449531,-1767.0477737481 -gdb_93938,NC(=O)C1CC(O)CO1,2.8507,1.36225,1.15852,4.6522,68.43,-0.236,0.0066,0.2425,1105.3637,0.148735,-476.260774,-476.252187,-476.251243,-476.294738,32.133,-1723.6787442311,-1734.287411385,-1744.363323398,-1601.601888353 -gdb_93939,NC(=O)C1CCC(O)C1,3.27347,1.03067,0.92717,4.3567,75.48,-0.241,0.035,0.276,1321.096,0.17149,-440.334127,-440.324492,-440.323548,-440.370311,34.94,-1906.0416447571,-1917.770415476,-1929.032319499,-1772.242920759 -gdb_93940,NC(=O)N1CCC(O)C1,2.65814,1.47133,1.19901,3.7903,71.43,-0.2379,0.0407,0.2786,1089.9322,0.161689,-456.390179,-456.381559,-456.380615,-456.423773,32.907,-1792.610607881,-1804.087119982,-1814.756028,-1663.56400954 -gdb_93941,[NH3+]C1CCC(C1)C([O-])=O,2.84514,1.23209,1.04271,15.8888,77.22,-0.1519,-0.036,0.1159,1205.0539,0.173209,-440.254716,-440.245869,-440.244925,-440.288747,33.097,-1856.2105275581,-1868.4337753691,-1879.6956793921,-1721.0607766831 -gdb_93942,[NH3+]C1COC(C1)C([O-])=O,3.69121,1.11795,1.09618,16.4317,70.23,-0.1602,-0.0254,0.1347,1155.8707,0.14939,-476.174324,-476.166213,-476.165268,-476.207561,30.793,-1669.4305911811,-1680.3379526191,-1690.413237123,-1546.8975362601 -gdb_93943,OC1C[NH2+]C(C1)C([O-])=O,3.51045,1.11633,0.95168,4.5664,66.97,-0.2487,0.0174,0.2661,1221.1584,0.149574,-476.260934,-476.252633,-476.251689,-476.294548,31.148,-1723.7791456711,-1734.5672803991,-1744.6431924121,-1601.4826616431 -gdb_93944,CC1CC(CO1)C1CC1,4.12699,0.8868,0.77992,1.3953,86.07,-0.2434,0.0865,0.3299,1542.9529,0.206691,-388.290665,-388.281451,-388.280507,-388.32617,34.848,-2163.706252792,-2178.3661180501,-2191.407010088,-2009.989138116 -gdb_93945,CC1CC(CO1)C1CO1,3.98586,0.97713,0.90238,1.8383,78.3,-0.2462,0.0854,0.3315,1371.3151,0.183135,-424.211839,-424.203006,-424.202062,-424.246391,32.915,-1977.9089955091,-1991.0302086991,-2002.8851087271,-1836.7088028561 -gdb_93946,CC1CC(CO1)N1CC1,3.80756,1.00758,0.88235,2.1166,83.21,-0.2364,0.0851,0.3216,1398.0812,0.194612,-404.326381,-404.317333,-404.316389,-404.361091,33.874,-2037.5141928921,-2051.3890443911,-2063.836940424,-1889.6755825281 -gdb_93947,CC1CCC(C1)C1CC1,3.83567,0.87662,0.75974,0.1239,93.15,-0.2647,0.0858,0.3505,1608.5534,0.230455,-352.366946,-352.357493,-352.356549,-352.402266,36.523,-2347.90649967,-2364.1941232741,-2378.421007322,-2180.9583577291 -gdb_93948,CC1CCC(C1)C1CO1,3.83575,0.8969,0.77472,1.8251,85.98,-0.2598,0.0812,0.341,1538.9422,0.206627,-388.29008,-388.280891,-388.279947,-388.325249,34.719,-2163.3391600271,-2178.0147130101,-2191.055605048,-2009.4112023271 -gdb_93949,CC1CCC(O1)C1CC1,3.8263,0.98359,0.8783,1.4022,85.96,-0.2366,0.0826,0.3192,1433.3015,0.206498,-388.293372,-388.284192,-388.283248,-388.328155,34.961,-2165.404919655,-2180.0861202191,-2193.127012257,-2011.234743481 -gdb_93950,CC1CCC(O1)C1CN1,3.36175,1.13202,1.03032,2.2986,81.24,-0.2362,0.0698,0.3061,1276.2245,0.195734,-404.334882,-404.325912,-404.324968,-404.36992,33.723,-2042.8486469011,-2056.7724441021,-2069.220340135,-1895.215859489 -gdb_93951,CC1CCC(O1)C1CO1,2.92118,1.2407,1.03382,1.3129,78.34,-0.2418,0.0853,0.3271,1246.3919,0.182907,-424.218396,-424.2096,-424.208656,-424.252494,33.002,-1982.0235720221,-1995.1680030451,-2007.0229030731,-1840.5384902831 -gdb_93952,CC1COC(C1)C1CC1,3.85218,0.98574,0.91827,1.4698,85.6,-0.2449,0.085,0.3299,1406.0089,0.206885,-388.290589,-388.281465,-388.280521,-388.325572,34.694,-2163.6585621081,-2178.3749031761,-2191.415795214,-2009.613887734 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-gdb_94121,OC1CCN(CC=O)C1,4.42053,0.80184,0.74882,3.6105,76.66,-0.2215,-0.0224,0.1991,1523.6769,0.1701,-440.28406,-440.27474,-440.273796,-440.319629,33.586,-1874.6241516541,-1886.5505877081,-1897.812491731,-1740.439509621 -gdb_94122,OC1COC(C1)OC=N,4.9821,0.86968,0.81953,2.7036,70.58,-0.265,0.0235,0.2885,1404.3535,0.147518,-476.223298,-476.214386,-476.213442,-476.258352,31.811,-1700.1622169471,-1710.566943676,-1720.642855689,-1578.769345879 -gdb_94123,OC1COC(C1)OC=O,5.06649,0.85257,0.80459,4.1931,65.87,-0.2719,0.0056,0.2775,1395.2452,0.13515,-496.125788,-496.117016,-496.116072,-496.160868,30.888,-1651.2447528521,-1660.848778097,-1670.331694105,-1536.605761151 -gdb_94124,OC1COC(CC=O)C1,3.36871,0.9391,0.8921,4.7718,72.33,-0.237,-0.0125,0.2246,1359.0716,0.158111,-460.172345,-460.163169,-460.162225,-460.207396,32.916,-1816.7929222141,-1827.92116682,-1838.590074838,-1689.0207946521 -gdb_94125,CC1CCC1(C#C)C#C,1.87362,1.50206,1.28127,0.8667,87.77,-0.2517,0.0312,0.2829,1157.3028,0.156279,-348.678106,-348.668508,-348.667564,-348.711991,36.608,-1916.6810598521,-1927.546378187,-1938.215286205,-1788.9453278121 -gdb_94126,CC1CCC1(C#C)C#N,1.86892,1.51884,1.28677,4.144,82.29,-0.2772,0.011,0.2882,1132.3664,0.146032,-364.78549,-364.776232,-364.775288,-364.819276,34.472,-1835.461314964,-1845.6508061061,-1855.726718119,-1714.0408335001 -gdb_94127,CC1CCC1(C#N)C#N,1.9041,1.51524,1.29973,4.8165,77.13,-0.3192,-0.0101,0.3091,1106.7821,0.135748,-380.889794,-380.880902,-380.879958,-380.923394,32.406,-1752.3088423561,-1761.8388215391,-1771.321737547,-1637.1490181851 -gdb_94128,CC1CNC1(C#C)C#N,1.90998,1.72961,1.18006,3.1582,79.07,-0.2578,-0.0054,0.2524,1109.9533,0.134705,-380.821555,-380.812461,-380.811517,-380.855167,33.673,-1709.488255705,-1718.89147807,-1728.374394078,-1594.335961642 -gdb_94129,CC1CNC1(C#N)C#N,1.93766,1.71789,1.19215,4.6317,73.74,-0.2774,-0.0276,0.2498,1085.5091,0.124292,-396.924626,-396.915852,-396.914907,-396.958142,31.706,-1625.5620645,-1634.276909492,-1643.166201986,-1516.7269035401 -gdb_94130,CC1COC1(C#C)C#C,1.9241,1.58149,1.25693,2.0112,80.81,-0.2581,-0.0032,0.2549,1117.8882,0.132157,-384.594762,-384.585314,-384.584369,-384.629136,34.858,-1728.0487169071,-1737.230428595,-1746.712717094,-1613.734774868 -gdb_94131,CC1COC1(C#C)C#N,1.92158,1.62256,1.24688,4.5393,75.35,-0.2827,-0.0243,0.2584,1093.9434,0.121803,-400.699484,-400.690347,-400.689403,-400.734017,32.795,-1645.1585430611,-1653.646229795,-1662.536149798,-1537.32174892 -gdb_94132,CC1COC1(C#N)C#N,1.95417,1.6033,1.26961,5.1456,70.1,-0.3083,-0.0471,0.2611,1068.437,0.111345,-416.800764,-416.791968,-416.791024,-416.834803,30.892,-1560.1084832371,-1567.920970287,-1576.217894285,-1458.3390736171 -gdb_94133,CC1NCC1(C#C)C#N,1.90121,1.54836,1.26791,3.3288,79.1,-0.249,0.0065,0.2555,1112.3266,0.134651,-380.824022,-380.814881,-380.813937,-380.857767,33.673,-1711.036320408,-1720.4100498501,-1729.892965858,-1595.9674850421 -gdb_94134,CC1NCC1(C#N)C#N,1.93687,1.5436,1.28364,4.834,74,-0.2662,-0.0152,0.2509,1086.1468,0.124325,-396.927553,-396.918775,-396.917831,-396.961089,31.63,-1627.398783343,-1636.111118299,-1645.001038302,-1518.5761725631 -gdb_94135,CC1OCC1(C#C)C#C,1.93755,1.56333,1.22611,1.02,80.41,-0.2569,0.0191,0.2759,1123.2878,0.132267,-384.598615,-384.589198,-384.588254,-384.632755,34.864,-1730.466509084,-1739.667673551,-1749.150589559,-1616.005729939 -gdb_94136,CC1OCC1(C#C)C#N,1.93497,1.57897,1.23262,3.0578,75.2,-0.2746,-0.0023,0.2723,1098.2236,0.121964,-400.704182,-400.695114,-400.694169,-400.738139,32.764,-1648.1065803431,-1656.637565198,-1665.526857692,-1539.908341018 -gdb_94137,CC1OCC1(C#N)C#N,1.97043,1.57371,1.24655,2.9876,70.19,-0.2932,-0.0251,0.268,1072.5082,0.111579,-416.806449,-416.797739,-416.796794,-416.840185,30.758,-1563.6758719021,-1571.542324726,-1579.838621215,-1461.7163270551 -gdb_94138,CN1CCC1(C#C)C#C,1.91632,1.57052,1.31979,0.8356,84.74,-0.2236,0.0147,0.2382,1114.6819,0.14444,-364.710139,-364.700654,-364.69971,-364.743928,35.641,-1788.177884305,-1798.224930904,-1808.300842917,-1666.759285368 -gdb_94139,CN1CCC1(C#C)C#N,1.95247,1.56374,1.33693,3.2068,79.5,-0.2427,-0.0044,0.2382,1088.6469,0.134145,-380.816813,-380.807654,-380.806709,-380.850482,33.588,-1706.5126080271,-1715.8750423071,-1725.357330806,-1591.396081977 -gdb_94140,CN1CCC1(C#N)C#N,1.93453,1.58562,1.34291,4.5118,74.11,-0.2619,-0.027,0.2349,1065.4212,0.123747,-396.919689,-396.910842,-396.909898,-396.953244,31.625,-1622.464052567,-1631.1330894021,-1640.023009405,-1513.653364458 -gdb_94141,NC1CCC1(C#N)C#N,1.93012,1.52944,1.3183,5.7556,73.96,-0.2637,-0.0077,0.256,1077.0484,0.124742,-396.934574,-396.925746,-396.924801,-396.968055,32.202,-1631.804524032,-1640.4854835381,-1649.374776032,-1522.947400257 -gdb_94142,NC1CNC1(C#C)C#N,1.91959,1.73313,1.18649,3.0187,76.57,-0.2504,-0.0075,0.2428,1085.2579,0.123899,-396.868643,-396.859658,-396.858714,-396.902293,33.249,-1590.432228153,-1599.0146687461,-1607.904588749,-1481.681153399 -gdb_94143,NC1CNC1(C#N)C#N,1.95173,1.71361,1.1983,3.7724,71.53,-0.2677,-0.029,0.2387,1061.9844,0.113421,-412.972155,-412.963483,-412.962539,-413.005726,31.356,-1506.782768417,-1514.672439074,-1522.969363072,-1404.359494419 -gdb_94144,NC1COC1(C#C)C#N,1.95206,1.59482,1.27039,4.3226,72.72,-0.2624,-0.0263,0.2361,1066.9707,0.111154,-416.747235,-416.73837,-416.737426,-416.780943,32.326,-1526.518553976,-1534.287742905,-1542.584666903,-1424.541438877 -gdb_94145,NC1COC1(C#N)C#N,1.97088,1.59173,1.30607,6.0096,67.09,-0.2766,-0.0449,0.2317,1039.4105,0.10036,-432.844981,-432.836332,-432.835388,-432.87849,30.743,-1439.2508773461,-1446.266427966,-1453.970355959,-1343.526261923 -gdb_94146,OC1CCC1(C#C)C#C,1.95159,1.52053,1.29221,1.4591,80.78,-0.25,0.0236,0.2736,1104.1497,0.133047,-384.605791,-384.596632,-384.595688,-384.639253,35.059,-1734.9695136681,-1744.332575457,-1753.815491465,-1620.083283421 -gdb_94147,OC1CCC1(C#C)C#N,1.94333,1.5375,1.29794,4.5469,75.41,-0.2771,0.0035,0.2806,1079.6605,0.122842,-400.712164,-400.70337,-400.702426,-400.745456,32.911,-1653.115357181,-1661.8182795021,-1670.708199505,-1544.4998243711 -gdb_94148,OC1CCC1(C#N)C#N,1.97882,1.52749,1.31049,4.7081,70.37,-0.2995,-0.0165,0.2831,1056.6254,0.112403,-416.81529,-416.806798,-416.805854,-416.848488,30.965,-1569.2236789711,-1577.2269287571,-1585.523852755,-1466.9265342821 -gdb_94149,OC1CNC1(C#C)C#C,1.93487,1.72003,1.1918,1.3536,77.64,-0.2419,0.0082,0.2501,1088.1248,0.121283,-400.640151,-400.630856,-400.629912,-400.674267,34.569,-1607.926551564,-1616.315091876,-1625.205011879,-1499.82808617 -gdb_94150,OC1CNC1(C#C)C#N,1.92866,1.74732,1.1955,3.1024,72.46,-0.2656,-0.0117,0.254,1063.7018,0.111072,-416.745438,-416.73657,-416.735625,-416.77911,32.42,-1525.390920303,-1533.158226705,-1541.454523194,-1423.39121488 -gdb_94151,OC1CNC1(C#N)C#N,1.95492,1.7303,1.20713,4.6296,67.24,-0.2854,-0.0336,0.2518,1041.2385,0.100671,-432.847489,-432.838974,-432.83803,-432.88102,30.415,-1440.824669918,-1447.924306744,-1455.628234737,-1345.113859693 -gdb_94152,OC1COC1(C#C)C#C,1.99688,1.58317,1.28409,0.8727,74.04,-0.2629,-0.0117,0.2512,1063.8457,0.108841,-420.520895,-420.51192,-420.510976,-420.554488,33.343,-1545.3632767551,-1553.064067203,-1561.360991201,-1443.674188287 -gdb_94153,OC1COC1(C#C)C#N,1.96977,1.63394,1.25498,3.7317,68.83,-0.2854,-0.028,0.2574,1047.9007,0.098153,-436.622494,-436.613631,-436.612687,-436.656645,31.565,-1460.5133923021,-1467.395283505,-1475.099211498,-1365.5518278231 -gdb_94154,OC1COC1(C#N)C#N,2.00602,1.62151,1.27048,4.6435,63.72,-0.3091,-0.0507,0.2584,1023.7306,0.087747,-452.723335,-452.714861,-452.713917,-452.757082,29.587,-1375.1878560271,-1381.424667978,-1388.535599966,-1286.350151879 -gdb_94155,CC(=O)C1(C)CCC1O,2.12432,1.49327,1.28745,3.4314,78.39,-0.2428,-0.0241,0.2186,1142.955,0.180803,-424.243186,-424.233596,-424.232652,-424.277255,36.514,-1997.5795201321,-2010.2257090091,-2022.080609037,-1856.0762406321 -gdb_94156,CC(=O)C1(C)NCC1O,2.0423,1.55708,1.31573,3.307,74.9,-0.2259,-0.0282,0.1978,1113.7697,0.168559,-440.28204,-440.272129,-440.271184,-440.317465,36.282,-1873.356583474,-1884.9121617091,-1896.173438223,-1739.081580145 -gdb_94157,CC(=O)C1(C)OCC1O,2.07456,1.57177,1.35557,1.6388,71.1,-0.2416,-0.0274,0.2142,1084.5003,0.155707,-460.166763,-460.156889,-460.155945,-460.202018,35.539,-1813.2901669761,-1823.9804103,-1834.649318318,-1685.64605125 -gdb_94158,CC(=O)C1(O)CCC1O,2.17927,1.51378,1.29913,3.5713,71.44,-0.2385,-0.0286,0.2099,1099.1239,0.156419,-460.170087,-460.160463,-460.159519,-460.204582,35.849,-1815.3760068921,-1826.223127466,-1836.892035484,-1687.254984326 -gdb_94159,CC1(CCC1[NH3+])C([O-])=O,2.24523,1.47563,1.19682,5.4951,74.62,-0.2467,0.0246,0.2713,1133.3395,0.17146,-440.311513,-440.302345,-440.301401,-440.345046,35.128,-1891.8511562311,-1903.8729736531,-1915.134877676,-1756.3889058741 -gdb_94160,CC1(CCC1O)C(N)=O,2.36089,1.39416,1.16445,3.4623,74.78,-0.2424,0.0315,0.2739,1154.3709,0.169659,-440.313326,-440.303322,-440.302378,-440.348246,36.962,-1892.9888300481,-1904.486049946,-1915.747953969,-1758.3969346741 -gdb_94161,CC1([NH2+]CC1N)C([O-])=O,2.30119,1.41848,1.20982,5.9915,71.17,-0.2388,0.0216,0.2603,1124.9415,0.15968,-456.35716,-456.347918,-456.346974,-456.391094,34.505,-1771.8908882101,-1782.9770897131,-1793.645997731,-1643.0576429291 -gdb_94162,CC1([NH2+]CC1O)C([O-])=O,2.36429,1.41707,1.20245,3.8054,67.5,-0.247,0.0174,0.2644,1102.8924,0.147234,-476.239727,-476.230719,-476.229775,-476.273613,33.365,-1710.4715623081,-1720.8160481731,-1730.8919601861,-1588.3457607281 -gdb_94163,CC1(OCC1[NH3+])C([O-])=O,2.30609,1.47668,1.21804,6.1552,67.63,-0.2495,0.0146,0.2641,1095.5484,0.146721,-476.227139,-476.217926,-476.216982,-476.261076,34.068,-1702.5724790161,-1712.7883255361,-1722.864237549,-1580.4786803951 -gdb_94164,CC1(OCC1O)C(N)=O,2.41469,1.41662,1.20813,1.7763,67.84,-0.2364,0.0291,0.2654,1102.7833,0.145963,-476.240856,-476.231268,-476.230324,-476.275524,35.071,-1711.1800199691,-1721.160550614,-1731.236462627,-1589.5449304271 -gdb_94165,CC1CCC1(C)C(C)=O,2.31506,1.27889,1.1636,2.4998,85.66,-0.2355,-0.0075,0.228,1254.1069,0.203389,-388.312771,-388.302389,-388.301445,-388.348158,38.606,-2177.5779667461,-2191.5049014921,-2204.54579353,-2023.7868060081 -gdb_94166,CC1CCC1(C)C(N)=O,2.3008,1.36979,1.15199,3.2688,81.84,-0.2365,0.0355,0.272,1209.6589,0.19284,-404.384956,-404.374583,-404.373639,-404.420638,38.435,-2074.2705325671,-2087.3139346411,-2099.761830674,-1927.0418609511 -gdb_94167,CC1CCC1([NH3+])C([O-])=O,2.35538,1.26542,1.24966,4.9736,74.5,-0.2465,0.0165,0.263,1167.525,0.171171,-440.316242,-440.307021,-440.306077,-440.350222,34.941,-1894.8186462921,-1906.8072057371,-1918.06910976,-1759.636892458 -gdb_94168,CC1CCC1(O)C(C)=O,2.35234,1.4205,1.1681,2.7803,78.58,-0.2382,-0.01,0.2281,1181.0359,0.179614,-424.242018,-424.231962,-424.231018,-424.277076,37.444,-1996.84658962,-2009.2003593031,-2021.055259331,-1855.9639165211 -gdb_94169,CC1CCC1(O)C(N)=O,2.45885,1.4132,1.17404,3.04,74.92,-0.239,0.0365,0.2755,1150.0267,0.169641,-440.317003,-440.307147,-440.306202,-440.352128,36.894,-1895.2961806411,-1906.886271871,-1918.147548385,-1760.832924612 -gdb_94170,CC1C[NH2+]C1(C)C([O-])=O,2.26861,1.41401,1.20496,4.9906,74.32,-0.243,0.0209,0.2639,1151.2137,0.170779,-440.313686,-440.304428,-440.303484,-440.347633,34.656,-1893.2147332881,-1905.1800749001,-1916.4419789231,-1758.0122716571 -gdb_94171,CC1COC1(C)C(C)=O,2.31823,1.3778,1.17819,1.7858,78.24,-0.2305,-0.013,0.2175,1194.448,0.178986,-424.238879,-424.228481,-424.227537,-424.27551,37.202,-1994.8768388691,-2007.016000474,-2018.870900502,-1854.981237427 -gdb_94172,CC1COC1(C)C(N)=O,2.33537,1.4113,1.20462,2.4818,74.64,-0.2306,0.0344,0.2651,1152.638,0.169441,-440.31498,-440.305074,-440.304129,-440.350157,36.37,-1894.0267299341,-1905.585445714,-1916.846722228,-1759.5961043731 -gdb_94173,CC1[NH2+]CC1(C)C([O-])=O,2.43772,1.45774,1.17725,5.4829,74.39,-0.2535,0.023,0.2764,1134.829,0.171093,-440.308636,-440.299626,-440.298682,-440.341908,34.436,-1890.0458128381,-1902.1667766821,-1913.428680705,-1754.4197826321 -gdb_94174,CC1[NH2+]CC1(N)C([O-])=O,2.47465,1.47508,1.19402,5.4241,71.19,-0.2408,0.0187,0.2595,1105.8467,0.160177,-456.356407,-456.347621,-456.346677,-456.389362,33.973,-1771.418373933,-1782.7907195401,-1793.4596275581,-1641.9707973411 -gdb_94175,CC1[NH2+]CC1(O)C([O-])=O,2.53299,1.48889,1.20065,4.2519,67.77,-0.2677,0.0081,0.2758,1082.9499,0.147881,-476.24327,-476.234802,-476.233858,-476.276018,32.558,-1712.6948266951,-1723.37816742,-1733.4540794331,-1589.8549198731 -gdb_94176,CC1OCC1(C)C(C)=O,2.4117,1.29717,1.15279,2.4395,78.4,-0.2442,-0.0179,0.2263,1212.0333,0.179178,-424.234374,-424.224032,-424.223087,-424.270262,37.044,-1992.0499108241,-2004.2242129331,-2016.078485452,-1851.6880701951 -gdb_94177,CC1OCC1(C)C(N)=O,2.42793,1.32567,1.17072,3.337,74.7,-0.2455,0.0248,0.2703,1172.3113,0.168783,-440.306809,-440.296545,-440.295601,-440.34269,36.803,-1888.8993538951,-1900.2334214531,-1911.495325476,-1754.9104946701 -gdb_94178,CC1OCC1(N)C(N)=O,2.49559,1.28547,1.21057,3.9281,71.78,-0.2356,0.0227,0.2584,1149.6878,0.159092,-456.357568,-456.348076,-456.347132,-456.391913,35.443,-1772.1469118821,-1783.076236135,-1793.745144153,-1643.5715728 -gdb_94179,CC1OCC1([NH3+])C([O-])=O,2.42712,1.35972,1.19062,4.6755,67.53,-0.2519,0.0076,0.2595,1122.4364,0.147051,-476.235566,-476.22644,-476.225496,-476.270029,33.35,-1707.8604973591,-1718.1309371621,-1728.206849175,-1586.0967684721 -gdb_94180,CC1OCC1(O)C(C)=O,2.42805,1.34633,1.16906,3.0104,71.87,-0.2404,-0.0265,0.214,1162.5823,0.155307,-460.161554,-460.15144,-460.150496,-460.197327,35.988,-1810.0214725951,-1820.561113759,-1831.230021777,-1682.702406531 -gdb_94181,CC1OCC1(O)C(N)=O,2.50349,1.32714,1.20241,3.674,68.19,-0.2449,0.0211,0.2661,1127.4818,0.145537,-476.238546,-476.228805,-476.227861,-476.27364,35.315,-1709.7304741791,-1719.6149959471,-1729.6909079601,-1588.3627034711 -gdb_94182,C[NH+]1CCC1(C)C([O-])=O,2.1163,1.57035,1.38214,9.4561,75.52,-0.1975,0.0168,0.2142,1080.611,0.170782,-440.27075,-440.261412,-440.260468,-440.304955,34.776,-1866.2720068641,-1878.1871477561,-1889.449051779,-1731.2314425551 -gdb_94183,NC(=O)C1(O)CCC1O,2.19476,1.56603,1.3315,3.6294,67.95,-0.2422,0.0179,0.26,1054.6123,0.146981,-476.248168,-476.239112,-476.238168,-476.281643,34.765,-1715.7683657771,-1726.08273121,-1736.158643223,-1593.384657998 -gdb_94184,[NH3+]C1(CCC1O)C([O-])=O,2.40584,1.33598,1.22616,4.0132,67.39,-0.2434,0.0166,0.26,1111.122,0.148002,-476.245776,-476.236987,-476.236043,-476.279408,33.33,-1714.2673642491,-1724.7492745851,-1734.8251865981,-1591.9821753831 -gdb_94185,NC1(CCC1[NH3+])C([O-])=O,2.38891,1.33623,1.22255,5.2692,71.02,-0.2369,0.0232,0.2601,1131.7509,0.160735,-456.365566,-456.356629,-456.355685,-456.399227,34.074,-1777.1657288641,-1788.4433206121,-1799.11222863,-1648.161173626 -gdb_94186,[NH3+]C1CCC1(O)C([O-])=O,2.45554,1.35705,1.21955,4.983,67.43,-0.2482,0.0158,0.2641,1109.4788,0.148245,-476.249047,-476.240414,-476.239469,-476.282432,32.906,-1716.3199461881,-1726.899747928,-1736.9750324321,-1593.879762599 -gdb_94187,CC1(CCC1O)C1CC1,2.62351,1.23022,1.07764,1.3125,85.46,-0.2501,0.0779,0.328,1264.6733,0.20496,-388.26547,-388.255773,-388.254829,-388.300215,37.354,-2147.896163537,-2162.252941948,-2175.293833986,-1993.702142021 -gdb_94188,CC1(CCC1O)C1CO1,2.58955,1.22772,1.18645,0.7874,78,-0.2544,0.0754,0.3298,1191.0756,0.181013,-424.192587,-424.183137,-424.182193,-424.2266,35.62,-1965.8281922411,-1978.5622323781,-1990.417132406,-1824.2897722371 -gdb_94189,CC1(CCC1O)N1CC1,2.58235,1.2569,1.21521,1.9699,82.16,-0.2215,0.0756,0.297,1192.6147,0.192857,-404.302741,-404.293233,-404.292288,-404.336613,36.548,-2022.6798801321,-2036.266077491,-2048.713346015,-1874.3154172261 -gdb_94190,CC1(OCC1O)C1CC1,2.69191,1.24533,1.11519,2.2031,78.49,-0.2397,0.0651,0.3048,1213.0078,0.180861,-424.190978,-424.181421,-424.180477,-424.225521,35.83,-1964.81853026,-1977.485426934,-1989.340326962,-1823.612690026 -gdb_94191,CC1(OCC1O)C1CN1,2.76775,1.27346,1.18906,2.0915,74.43,-0.2403,0.0582,0.2985,1153.5486,0.169891,-440.236109,-440.226725,-440.225781,-440.270278,34.738,-1844.5344675951,-1856.420743073,-1867.682647096,-1709.471312962 -gdb_94192,CC1(OCC1O)C1CO1,2.71941,1.33344,1.22632,1.3366,71.07,-0.2477,0.0633,0.311,1114.8583,0.15698,-460.116926,-460.107646,-460.106702,-460.151204,33.974,-1782.0170009431,-1793.0799846131,-1803.748892631,-1653.7598089241 -gdb_94193,CC1CCC1(C)C1CC1,2.47885,1.17726,1.15133,0.1357,92.09,-0.2587,0.0872,0.3458,1303.4823,0.228673,-352.34073,-352.330976,-352.330032,-352.374782,38.406,-2331.4557237261,-2347.5544671211,-2361.781351169,-2163.711900373 -gdb_94194,CC1CCC1(C)C1CO1,2.57657,1.24969,1.08752,1.5889,85.39,-0.2596,0.0841,0.3437,1260.6853,0.204892,-388.264081,-388.254548,-388.253604,-388.298271,36.6,-2147.024553536,-2161.4842434231,-2174.525135461,-1992.4822645251 -gdb_94195,CC1CCC1(O)C1CC1,2.71533,1.2764,1.11355,1.2739,84.72,-0.2481,0.0693,0.3174,1238.6272,0.205058,-388.268705,-388.259259,-388.258314,-388.302472,37.169,-2149.9261551521,-2164.4404383221,-2177.480702851,-1995.1184298341 -gdb_94196,CC1CCC1(O)C1CN1,2.81323,1.2306,1.12031,2.7789,81.53,-0.2331,0.06,0.2931,1226.5001,0.194036,-404.31298,-404.303605,-404.302661,-404.346849,36.17,-2029.104944783,-2042.7746008391,-2055.222496872,-1880.7385993501 -gdb_94197,CC1CCC1(O)C1CO1,2.76417,1.28223,1.09325,1.4716,78.53,-0.2531,0.0765,0.3297,1210.0377,0.181472,-424.197976,-424.188839,-424.187895,-424.231757,35.045,-1969.2098382421,-1982.140288696,-1993.9951887241,-1827.5258361501 -gdb_94198,CC1COC1(C)C1CC1,2.66328,1.2461,1.16891,1.6762,85,-0.2426,0.0853,0.3278,1237.729,0.204585,-388.270585,-388.260898,-388.259954,-388.305135,36.841,-2151.105872072,-2165.468925573,-2178.509817611,-1996.789486301 -gdb_94199,CC1COC1(C)C1CN1,2.71235,1.26609,1.1713,2.8007,81.1,-0.237,0.0754,0.3123,1206.1144,0.193752,-404.311304,-404.301829,-404.300885,-404.345603,35.708,-2028.0532396991,-2041.660144855,-2054.108040888,-1879.956723136 -gdb_94200,CC1COC1(C)C1CO1,2.78834,1.24655,1.14055,3.0894,77.83,-0.2424,0.0789,0.3213,1203.6945,0.180593,-424.190637,-424.181182,-424.180237,-424.225072,35.084,-1964.6045496911,-1977.335452283,-1989.189724802,-1823.330938485 -gdb_94201,CC1OCC1(C)C1CC1,2.7066,1.18343,1.06549,1.7255,85.12,-0.2396,0.0826,0.3221,1284.393,0.204756,-388.263441,-388.25378,-388.252836,-388.298288,36.725,-2146.6229477761,-2161.002316511,-2174.043208549,-1992.492932178 -gdb_94202,CC1OCC1(C)C1CO1,2.75258,1.20419,1.09019,1.557,78.14,-0.2466,0.0836,0.3302,1228.7626,0.180891,-424.186839,-424.177406,-424.176461,-424.221597,34.921,-1962.2212705091,-1974.9659782991,-1986.820250818,-1821.1503447101 -gdb_94203,CC1OCC1(C)N1CC1,2.76395,1.23981,1.11,2.4314,82.27,-0.2319,0.0782,0.31,1231.1002,0.192603,-404.297687,-404.288126,-404.287182,-404.332703,35.947,-2019.5084496461,-2033.061389028,-2045.509285061,-1871.861857036 -gdb_94204,CC1OCC1(O)C1CC1,2.87801,1.20854,1.1006,0.7357,78.3,-0.2486,0.0564,0.3049,1225.6133,0.180919,-424.194891,-424.185406,-424.184462,-424.229498,35.619,-1967.273972977,-1979.9860502991,-1991.840950327,-1826.108293319 -gdb_94205,CC1OCC1(O)C1CN1,2.92626,1.21985,1.10623,2.064,74.6,-0.2417,0.0493,0.291,1196.3719,0.169994,-440.235483,-440.226179,-440.225234,-440.269945,34.532,-1844.1416469611,-1856.078123159,-1867.339399673,-1709.2623524651 -gdb_94206,CC1OCC1(O)C1CO1,2.86132,1.231,1.14683,1.555,71.16,-0.2544,0.0541,0.3085,1166.9637,0.157052,-460.114171,-460.104976,-460.104032,-460.148477,33.82,-1780.2882136481,-1791.4045355831,-1802.0734436011,-1652.048591881 -gdb_94207,OC1CCC1(O)C1CC1,2.71267,1.20485,1.14178,2.6614,77.85,-0.2446,0.0708,0.3154,1210.6402,0.181678,-424.199874,-424.190624,-424.18968,-424.233775,35.863,-1970.4008503241,-1983.2603922611,-1995.115292289,-1828.792149312 -gdb_94208,OC1CCC1(O)C1CN1,2.8443,1.28876,1.10426,3.4192,74.76,-0.2334,0.0562,0.2896,1175.9023,0.170744,-440.241433,-440.232383,-440.231439,-440.275262,34.524,-1847.875325511,-1859.971188995,-1871.233093018,-1712.5988178181 -gdb_94209,OC1CCC1(O)C1CO1,2.89436,1.28177,1.10015,2.5919,71.19,-0.2475,0.0669,0.3145,1160.5372,0.158433,-460.12552,-460.116892,-460.115948,-460.158849,33.247,-1787.4098132891,-1798.881932827,-1809.550840845,-1658.557115229 -gdb_94210,CC1(CC#C)CCC1O,3.09856,1.04375,0.96001,1.7207,84.08,-0.2512,0.0517,0.303,1321.9133,0.179822,-387.048883,-387.038848,-387.037904,-387.08351,37.956,-2012.3284916681,-2024.6960665491,-2036.550966577,-1871.4313858621 -gdb_94211,CC1(CC#C)OCC1O,3.29779,1.05701,0.97975,2.6955,77.34,-0.2436,0.0478,0.2914,1273.8226,0.155674,-422.972111,-422.962177,-422.961232,-423.007053,36.418,-1827.8201378711,-1838.4733581641,-1849.141638673,-1700.2356355 -gdb_94212,CC1(CC#N)CCC1O,3.09896,1.04799,0.96311,4.8457,78.98,-0.2702,0.0328,0.3029,1292.4173,0.169657,-403.158075,-403.148423,-403.147478,-403.192537,35.809,-1932.243283052,-1943.962013627,-1955.223290141,-1797.6200122281 -gdb_94213,CC1(CC#N)NCC1O,3.26169,1.08804,0.98436,2.7502,75.49,-0.2431,0.0214,0.2645,1243.6768,0.158505,-419.198666,-419.189248,-419.188304,-419.23297,34.889,-1809.110329527,-1820.0867169551,-1830.7556249731,-1680.7652862481 -gdb_94214,CC1(CC#N)OCC1O,3.30607,1.0621,0.98319,6.0362,72.23,-0.2624,0.0281,0.2905,1243.9389,0.14547,-439.080416,-439.070856,-439.069912,-439.115208,34.297,-1747.1783287721,-1757.177057178,-1767.252969191,-1625.877074018 -gdb_94215,CC1CCC1(C)CC#C,3.0258,1.03138,0.95031,0.7055,91.25,-0.2557,0.0518,0.3074,1379.3505,0.203515,-351.123064,-351.112895,-351.111951,-351.157717,39.037,-2195.210969646,-2209.2721913181,-2222.313083356,-2041.2152409741 -gdb_94216,CC1CCC1(C)CC#N,3.0266,1.03485,0.95289,4.1065,86.07,-0.2962,0.0326,0.3288,1350.1446,0.193349,-367.232341,-367.222544,-367.2216,-367.266864,36.902,-2115.1790992951,-2128.5845740621,-2141.032470095,-1967.4791684201 -gdb_94217,CC1CCC1(O)CC#C,3.14876,1.07318,0.9742,1.0096,84.54,-0.2517,0.0415,0.2933,1316.9181,0.179939,-387.054148,-387.044252,-387.043308,-387.088661,37.71,-2015.632326553,-2028.087125185,-2039.942025213,-1874.6636847211 -gdb_94218,CC1CCC1(O)CC#N,3.15153,1.07548,0.9756,3.2816,79.38,-0.2743,0.0237,0.298,1289.8473,0.169636,-403.1622,-403.152641,-403.151697,-403.1966,35.683,-1934.8317576771,-1946.6088465891,-1957.870750612,-1800.169581295 -gdb_94219,CC1COC1(C)CC#C,3.23153,1.0429,0.97007,2.1552,84.29,-0.2411,0.0485,0.2896,1331.743,0.179424,-387.048385,-387.038294,-387.03735,-387.083455,37.499,-2012.015992186,-2024.348426563,-2036.203326591,-1871.396872867 -gdb_94220,CC1COC1(C)CC#N,3.24258,1.04803,0.97353,5.4323,79.08,-0.2594,0.0287,0.2881,1301.5362,0.169237,-403.15691,-403.147182,-403.146238,-403.191909,35.377,-1931.512235067,-1943.183274958,-1954.445178981,-1797.225936576 -gdb_94221,CC1OCC1(C)CC#C,3.23696,1.02655,0.95402,1.4471,83.95,-0.2446,0.0456,0.2902,1336.742,0.179634,-387.046244,-387.036182,-387.035238,-387.081417,37.293,-2010.6724954171,-2023.023127555,-2034.878027583,-1870.118009525 -gdb_94222,CC1OCC1(C)CC#N,3.2407,1.02746,0.95543,3.3225,78.9,-0.2576,0.0253,0.2829,1309.1298,0.169369,-403.154346,-403.144644,-403.1437,-403.189355,35.211,-1929.903301991,-1941.5906571161,-1952.852561139,-1795.62327859 -gdb_94223,CC1OCC1(N)CC#N,3.35372,1.06987,0.96977,2.7804,75.28,-0.2545,0.0213,0.2758,1265.2189,0.158562,-419.201131,-419.191651,-419.190707,-419.235519,34.798,-1810.657139212,-1821.594621082,-1832.2635291,-1682.364806689 -gdb_94224,CC1OCC1(O)CC#C,3.40569,1.07241,0.97837,1.933,77.15,-0.2474,0.0326,0.2801,1270.5018,0.156055,-422.97633,-422.966615,-422.965671,-423.011071,35.947,-1830.4675983421,-1841.2582431061,-1851.927151124,-1702.7569666621 -gdb_94225,CC1OCC1(O)CC#N,3.40584,1.07603,0.98056,2.0931,72.06,-0.2618,0.0133,0.2752,1242.9691,0.145598,-439.082871,-439.073439,-439.072495,-439.117636,34.022,-1748.7188633671,-1758.797912925,-1768.873824938,-1627.40066587 -gdb_94226,CN1CCC1(C)CC#N,2.47485,1.31702,1.12374,3.8634,83.04,-0.219,0.0301,0.2491,1197.3292,0.181396,-383.268722,-383.25903,-383.258085,-383.302857,36.122,-1989.4043328801,-2001.9865158391,-2013.840788358,-1847.8383024801 -gdb_94227,OC1CCC1(O)CC#C,3.21382,1.08584,0.9861,2.1709,77.03,-0.2496,0.0365,0.2861,1259.0625,0.156766,-422.982527,-422.973058,-422.972114,-423.01661,36.206,-1834.3562716151,-1845.3012835931,-1855.970191611,-1706.2327390131 -gdb_94228,OC1CCC1(O)CC#N,3.22296,1.0858,0.9858,2.0794,71.97,-0.2655,0.0199,0.2854,1233.6494,0.146489,-439.089984,-439.080863,-439.079918,-439.123925,34.166,-1753.1823348841,-1763.456539741,-1773.531824245,-1631.3470699711 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-gdb_94565,CC1CCC1C1COC1,2.89249,1.13775,0.89219,2.0401,84.88,-0.2409,0.0738,0.3148,1368.3526,0.206352,-388.258731,-388.24947,-388.248526,-388.293576,34.421,-2143.6673803861,-2158.2977527211,-2171.338644759,-1989.53610977 -gdb_94566,CC1COC1C1CCC1,3.08057,1.09232,0.88278,1.6945,85.83,-0.2377,0.0737,0.3115,1400.9337,0.206259,-388.264394,-388.255072,-388.254128,-388.299904,34.535,-2147.220963853,-2161.813058139,-2174.853950177,-1993.506986722 -gdb_94567,CC1COC1C1CCO1,2.83872,1.3462,1.17041,1.1229,77.96,-0.2341,0.0771,0.3111,1163.966,0.182832,-424.189898,-424.181046,-424.180101,-424.223993,32.605,-1964.1408205401,-1977.250111059,-1989.104383578,-1822.653856274 -gdb_94568,CC1COC1C1COC1,3.13181,1.11375,0.90084,2.7069,77.89,-0.2421,0.0667,0.3088,1333.3163,0.182466,-424.18219,-424.172981,-424.172037,-424.218567,32.683,-1959.3039811681,-1972.189250974,-1984.044151002,-1819.24899244 -gdb_94569,CC1OCC1C1CCC1,3.07024,1.08588,0.87372,1.7544,85.53,-0.2388,0.0809,0.3197,1399.3479,0.206171,-388.26466,-388.2554,-388.254456,-388.2995,34.577,-2147.387881247,-2162.018881091,-2175.059773129,-1993.253473086 -gdb_94570,CC1OCC1C1CCO1,3.02991,1.2068,1.06603,3.1205,78.18,-0.2378,0.0742,0.312,1228.972,0.182536,-424.18825,-424.179298,-424.178354,-424.22277,32.722,-1963.1066857081,-1976.1532253271,-1988.008125355,-1821.8864127671 -gdb_94571,CC1OCC1C1COC1,3.15357,1.0946,0.88075,0.4333,77.8,-0.2461,0.0699,0.3161,1340.5825,0.182399,-424.182066,-424.172892,-424.171948,-424.217617,32.728,-1959.2261700521,-1972.1334026731,-1983.988302701,-1818.6528588901 -gdb_94572,OC1CCC1C1CCC1,2.88277,1.14717,0.90219,1.4321,85.39,-0.2495,0.0634,0.313,1366.0519,0.206774,-388.267324,-388.258269,-388.257324,-388.301347,34.982,-2149.059565223,-2163.8192044121,-2176.859468941,-1994.412482209 -gdb_94573,OC1CCC1C1CCO1,2.78516,1.33269,1.15729,2.8333,77.66,-0.2456,0.0692,0.3147,1163.1902,0.183813,-424.195255,-424.186767,-424.185823,-424.22871,32.538,-1967.502386253,-1980.8400900481,-1992.694990076,-1825.6138162271 -gdb_94574,OC1CCC1C1COC1,3.01105,1.16709,0.91697,3.3699,78.02,-0.2349,0.0653,0.3002,1301.2062,0.182643,-424.185616,-424.176513,-424.175568,-424.220612,33.299,-1961.4538270021,-1974.405612762,-1986.259885281,-1820.532248345 -gdb_94575,OC1COC1C1CCC1,3.12284,1.13565,0.90798,2.3258,79.09,-0.2415,0.0586,0.3001,1329.8412,0.182489,-424.188456,-424.179355,-424.17841,-424.223319,33.45,-1963.235952562,-1976.18899334,-1988.043265859,-1822.230915208 -gdb_94576,OC1COC1C1CCO1,2.84483,1.43332,1.22491,1.8211,70.55,-0.2454,0.0649,0.3103,1083.3632,0.160038,-460.119855,-460.111608,-460.110664,-460.153413,30.618,-1783.8549748041,-1795.566175271,-1806.235083289,-1655.145976305 -gdb_94577,OC1COC1C1COC1,3.17945,1.1625,0.92809,3.6596,71.14,-0.2393,0.0516,0.2909,1260.0058,0.15877,-460.106705,-460.097741,-460.096796,-460.142032,31.589,-1775.6032314541,-1786.864507968,-1797.532788477,-1648.004296376 -gdb_94578,CC(=O)CC1CCC1O,2.9836,0.93727,0.80877,2.5761,78.61,-0.2458,-0.0117,0.2341,1485.6238,0.180226,-424.236388,-424.226323,-424.225379,-424.272647,36.321,-1993.31371395,-2005.661836052,-2017.51673608,-1853.1846791601 -gdb_94579,CC(=O)CC1OCC1O,3.15241,0.92953,0.84479,3.678,72.55,-0.2394,-0.0067,0.2327,1433.3715,0.156075,-460.15724,-460.147216,-460.146272,-460.194271,34.715,-1807.3143987691,-1817.9105157431,-1828.5794237611,-1680.784739027 -gdb_94580,CC(=O)NC1CCC1O,3.29275,0.94482,0.82523,3.9035,77.98,-0.237,0.0386,0.2755,1454.528,0.169775,-440.309895,-440.299904,-440.29896,-440.346795,35.578,-1890.835846669,-1902.3412241841,-1913.603128207,-1757.486419115 -gdb_94581,CC(=O)OC1CCC1O,2.90402,1.09889,0.92052,1.486,72.18,-0.2618,0.0084,0.2702,1321.4395,0.157408,-460.188516,-460.178962,-460.178017,-460.224153,34.154,-1826.9403702531,-1837.8314164571,-1848.499696966,-1699.535962965 -gdb_94582,CC1CCC1CC(C)=O,3.17822,0.91379,0.77437,2.4661,86.02,-0.2407,-0.0075,0.2332,1564.4924,0.203639,-388.310155,-388.299806,-388.298862,-388.346611,37.569,-2175.9364032021,-2189.8840457451,-2202.924937783,-2022.8160495851 -gdb_94583,CC1CCC1CC(N)=O,3.18266,0.90049,0.80426,3.3028,82.51,-0.2426,0.0351,0.2777,1514.5927,0.19345,-404.381309,-404.371008,-404.370064,-404.418188,37.223,-2071.9820072441,-2085.0705899661,-2097.518485999,-1925.5044639011 -gdb_94584,CC1CCC1NC(C)=O,3.11536,0.91622,0.83349,3.4062,84.63,-0.2397,0.0353,0.275,1509.8956,0.193265,-404.383241,-404.37298,-404.372036,-404.419957,36.932,-2073.194354632,-2086.308037714,-2098.755933747,-1926.6145273221 -gdb_94585,CC1CCC1NC(N)=O,3.20797,0.9192,0.82619,3.511,80.49,-0.238,0.0576,0.2956,1478.7716,0.183025,-420.444636,-420.434847,-420.433903,-420.480108,36.426,-1963.1160983431,-1975.6367854201,-1987.491685448,-1822.133023804 -gdb_94586,CC1CCC1OC(C)=O,3.16735,1.03262,0.85119,1.8868,79.51,-0.2649,0.0184,0.2832,1423.6018,0.180715,-424.263277,-424.253269,-424.252325,-424.299726,35.565,-2010.1868034511,-2022.5706935661,-2034.425593594,-1870.1769953711 -gdb_94587,CC1CCC1OC(N)=O,3.24841,1.03158,0.85597,2.3751,75.76,-0.2649,0.058,0.3229,1388.2984,0.170548,-440.327524,-440.317916,-440.316971,-440.363416,35.135,-1901.8982028301,-1913.6439162921,-1924.9051928061,-1767.916246204 -gdb_94588,CC1CC[NH+]1CC([O-])=O,3.35872,0.95477,0.84511,5.628,75.83,-0.2386,0.0235,0.2621,1410.4006,0.170822,-440.30236,-440.293255,-440.292311,-440.336931,33.501,-1886.1075663541,-1898.1689168431,-1909.430820866,-1751.2966703391 -gdb_94589,CC1C[NH2+]C1CC([O-])=O,3.14876,1.02451,0.83715,6.454,75.52,-0.2461,0.0288,0.275,1388.6588,0.171739,-440.307133,-440.298147,-440.297203,-440.341501,33.21,-1889.1026668111,-1901.2386908711,-1912.5005948941,-1754.1643864691 -gdb_94590,CC1COC1CC(C)=O,3.02848,0.97486,0.8633,3.4991,79.59,-0.237,-0.0077,0.2293,1434.078,0.180334,-424.233392,-424.223321,-424.222377,-424.270011,35.636,-1991.4336969861,-2003.778054034,-2015.632954062,-1851.530565436 -gdb_94591,CC1COC1CC(N)=O,3.1782,1.00909,0.8254,4.113,75.72,-0.2351,0.0361,0.2712,1409.2835,0.170771,-440.308424,-440.298908,-440.297964,-440.343646,34.744,-1889.9127809301,-1901.71622522,-1912.978129243,-1755.510393274 -gdb_94592,CC1[NH2+]CC1CC([O-])=O,3.68197,0.95723,0.87484,5.3533,74.79,-0.2523,0.0193,0.2716,1372.584,0.172009,-440.328291,-440.31918,-440.318236,-440.362522,33.945,-1902.3795022331,-1914.4370876681,-1925.6989916911,-1767.3552531581 -gdb_94593,CC1OCC1CC(C)=O,3.20021,0.94136,0.79051,3.1823,78.88,-0.24,-0.0157,0.2243,1497.426,0.179867,-424.23439,-424.224191,-424.223246,-424.271113,35.827,-1992.0599509681,-2004.3239868641,-2016.178259383,-1852.2220803541 -gdb_94594,CC1OCC1CC(N)=O,3.28611,0.95739,0.79499,4.2858,75.3,-0.2371,0.027,0.2641,1449.2657,0.169699,-440.305664,-440.295617,-440.294673,-440.342133,35.514,-1888.1808560901,-1899.651093101,-1910.912997124,-1754.5609721571 -gdb_94595,CC1OCC1NC(C)=O,3.14653,0.92444,0.84968,2.9016,77.03,-0.2476,0.0257,0.2733,1449.839,0.169148,-440.305488,-440.295262,-440.294318,-440.343682,35.29,-1888.0704145061,-1899.428327406,-1910.690231429,-1755.532983598 -gdb_94596,CC1OCC1NC(N)=O,3.25651,0.92132,0.83749,3.5371,73.04,-0.2481,0.0497,0.2978,1425.5318,0.159013,-456.367018,-456.35734,-456.356396,-456.402919,34.797,-1778.076871932,-1788.889479511,-1799.558387529,-1650.4779368541 -gdb_94597,CC1OCC1OC(C)=O,3.16906,1.06962,0.87413,2.2215,72.24,-0.2517,0.0076,0.2593,1354.2465,0.15667,-460.184832,-460.174977,-460.174033,-460.22144,33.882,-1824.628627097,-1835.330793092,-1845.99970111,-1697.833531048 -gdb_94598,CC1OCC1OC(N)=O,3.25818,1.07774,0.88114,3.2831,68.44,-0.2486,0.0487,0.2973,1314.0814,0.146454,-476.249294,-476.239809,-476.238865,-476.284955,33.531,-1716.4749409111,-1726.520104983,-1736.596016996,-1595.462967806 -gdb_94599,C[NH+]1CCC1CC([O-])=O,2.9433,1.14216,0.9318,5.6668,76.04,-0.2484,0.022,0.2703,1293.7115,0.17143,-440.302598,-440.293639,-440.292694,-440.336871,33.049,-1886.2569134961,-1898.4098802991,-1909.671156813,-1751.259019799 -gdb_94600,NC(=O)CC1CCC1O,3.0485,0.95415,0.83693,3.0837,75.27,-0.241,0.0374,0.2784,1424.8229,0.169968,-440.307689,-440.297739,-440.296795,-440.34425,36.023,-1889.451561815,-1900.982667199,-1912.244571222,-1755.88940871 -gdb_94601,NC(=O)CC1OCC1O,3.23903,1.02939,0.84092,5.2788,68.94,-0.2328,0.0389,0.2717,1342.9106,0.14681,-476.232121,-476.222688,-476.221744,-476.26747,33.745,-1705.6987288541,-1715.776523394,-1725.852435407,-1584.490972941 -gdb_94602,NC(=O)NC1CCC1O,3.30809,0.95546,0.83001,3.5646,73.36,-0.2361,0.0592,0.2952,1412.6737,0.15941,-456.369967,-456.360386,-456.359441,-456.405282,35.09,-1779.927395973,-1790.800871925,-1801.469152434,-1651.960740621 -gdb_94603,NC(=O)OC1CCC1O,2.95993,1.07741,0.98087,3.3656,68.81,-0.2573,0.0498,0.3071,1272.5867,0.147239,-476.252397,-476.243253,-476.242309,-476.28766,33.663,-1718.422101338,-1728.681245979,-1738.757157992,-1597.160379651 -gdb_94604,[NH3+]C1CCC1CC([O-])=O,2.97303,1.02929,0.89227,16.6082,84.02,-0.156,-0.0294,0.1266,1345.6938,0.170887,-440.220527,-440.211194,-440.210249,-440.255922,34.048,-1834.7566223571,-1846.6749007941,-1857.936177308,-1700.4627937581 -gdb_94605,NC1C[NH2+]C1CC([O-])=O,3.2111,1.01976,0.83871,5.4816,72.17,-0.2441,0.0261,0.2702,1359.8139,0.160978,-456.352812,-456.344036,-456.343091,-456.386866,32.74,-1769.162479078,-1780.5410997751,-1791.209380284,-1640.404534877 -gdb_94606,[NH3+]C1COC1CC([O-])=O,2.18693,0.87904,0.70542,4.8516,73.85,-0.1536,0.0274,0.1809,1603.2737,0.14219,-476.167809,-476.156012,-476.155068,-476.208724,38.288,-1665.3423700461,-1673.93673331,-1684.0126453231,-1547.6273292271 -gdb_94607,OC1C[NH2+]C1CC([O-])=O,3.23942,1.02977,0.85307,6.4496,68.63,-0.2462,0.0305,0.2767,1326.6476,0.148155,-476.232637,-476.22388,-476.222936,-476.267492,31.928,-1706.0225234981,-1716.5245141221,-1726.600426135,-1584.504778139 -gdb_94608,CC1CCC1CC1CC1,3.34867,0.87471,0.77805,0.1962,92.65,-0.2624,0.0852,0.3476,1603.0602,0.229421,-352.337294,-352.327606,-352.326661,-352.372247,37.208,-2329.299602802,-2345.4397617911,-2359.66601833,-2162.1211650581 -gdb_94609,CC1CCC1CC1CO1,3.60924,0.84199,0.75552,1.6231,86.14,-0.2609,0.0842,0.3451,1593.9117,0.20547,-388.260745,-388.251259,-388.250315,-388.29581,35.468,-2144.9311835121,-2159.4203663221,-2172.46125836,-1990.9379648761 -gdb_94610,CC1CCC1CN1CC1,3.42887,0.91123,0.8032,0.9303,89.77,-0.2287,0.0849,0.3136,1539.3705,0.217688,-368.370801,-368.36129,-368.360346,-368.405564,36.151,-2201.721375521,-2217.0834233501,-2230.717311393,-2040.8010850341 -gdb_94611,CC1CCC1OC1CC1,3.53356,0.92714,0.82483,0.9296,86.63,-0.2394,0.0866,0.3259,1509.802,0.205007,-388.259861,-388.250343,-388.249399,-388.295038,35.871,-2144.3764655561,-2158.8455680781,-2171.886460116,-1990.453527928 -gdb_94612,CC1COC1CC1CC1,3.36331,0.93571,0.81528,1.7207,85.86,-0.2376,0.0857,0.3233,1512.9871,0.205489,-388.2617,-388.252079,-388.251135,-388.297436,35.528,-2145.5304546071,-2159.934923702,-2172.97581574,-1991.95829451 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-gdb_94677,CC1CCC2(C)CC12O,2.38014,1.57957,1.16236,1.1416,85.23,-0.2454,0.0734,0.3188,1177.1719,0.205454,-388.30462,-388.29517,-388.294226,-388.33783,37.437,-2172.4631408871,-2186.9749140211,-2200.015806059,-2017.3058930561 -gdb_94678,CC1CCC2(C)OC12C,2.40318,1.61333,1.14941,1.7463,85.15,-0.2451,0.084,0.3291,1183.8981,0.204621,-388.315026,-388.305398,-388.304454,-388.348618,37.33,-2178.9929995411,-2193.3930760731,-2206.433968111,-2024.0754601481 -gdb_94679,CC1CCC2(O)CC12C,2.34933,1.58347,1.1606,1.1418,85.1,-0.2478,0.0795,0.3273,1172.6303,0.20549,-388.304176,-388.294777,-388.293833,-388.337317,37.387,-2172.184526891,-2186.7283029841,-2199.769195022,-2016.983980939 -gdb_94680,CC1CCC2(O)CC12O,2.41205,1.60556,1.18477,2.2416,77.5,-0.2305,0.0623,0.2929,1121.168,0.181893,-424.227896,-424.218823,-424.217879,-424.260741,36.128,-1987.9849075221,-2000.9555185521,-2012.81041858,-1845.7135570061 -gdb_94681,CC1COC2(C)CC12C,2.36562,1.6056,1.17766,1.3651,85.09,-0.2207,0.0802,0.3009,1172.9928,0.204821,-388.298493,-388.288956,-388.288012,-388.331902,37.195,-2168.6183932441,-2183.075573095,-2196.116465133,-2013.586019704 -gdb_94682,CC1COC2(C)CC12O,2.42803,1.62307,1.19601,2.1383,78.04,-0.2218,0.0672,0.289,1124.9367,0.181062,-424.221782,-424.212467,-424.211523,-424.255032,36.119,-1984.1483174961,-1996.967071348,-2008.821971376,-1842.1311081251 -gdb_94683,CC1OCC2(C)CC12C,2.39695,1.59876,1.17906,1.5121,85.62,-0.2455,0.0824,0.3278,1170.4787,0.205046,-388.30411,-388.294624,-388.29368,-388.33743,36.969,-2172.143111297,-2186.632294107,-2199.673186145,-2017.054889456 -gdb_94684,CC1OCC2(C)CC12O,2.46542,1.61456,1.19895,1.368,78.49,-0.2496,0.0688,0.3184,1121.8687,0.1813,-424.227118,-424.217839,-424.216895,-424.260297,35.909,-1987.4967055201,-2000.3380496961,-2012.192949724,-1845.43494301 -gdb_94685,CC1OCC2(C)NC12C,2.42651,1.63252,1.18584,2.9218,82.49,-0.2293,0.0707,0.3,1147.4663,0.193479,-404.346799,-404.337398,-404.336454,-404.380143,36.249,-2050.326671654,-2063.980012476,-2076.427908509,-1901.630883996 -gdb_94686,CC1OCC2(C)OC12C,2.45834,1.6577,1.18802,2.371,78.55,-0.2471,0.0819,0.329,1129.1254,0.180464,-424.234565,-424.225129,-424.224185,-424.268099,35.746,-1992.169765043,-2004.9125903061,-2016.767490334,-1850.3307682281 -gdb_94687,CC1OCC2(O)CC12C,2.42731,1.61455,1.19266,1.5745,78.32,-0.2411,0.0659,0.307,1119.7522,0.18135,-424.226597,-424.2174,-424.216456,-424.259683,35.774,-1987.1697733311,-2000.062573245,-2011.917473273,-1845.0496524841 -gdb_94688,CC1OCC2(O)CC12O,2.50728,1.63704,1.22295,2.4583,70.91,-0.2425,0.054,0.2965,1066.5563,0.157717,-460.148296,-460.139395,-460.138451,-460.181071,34.632,-1801.7019582731,-1813.0027678541,-1823.671675872,-1672.501620227 -gdb_94689,OC1CCC2(O)CC12O,2.44361,1.63178,1.19927,2.1216,70.51,-0.2346,0.0686,0.3032,1068.4375,0.158336,-460.151936,-460.14308,-460.142136,-460.184673,34.932,-1803.9860910331,-1815.3151385191,-1825.984046537,-1674.761907645 -gdb_94690,CC12CC(C1)C(O)CC2,3.18126,1.29717,1.13121,1.6199,84.45,-0.254,0.0723,0.3263,1188.0582,0.207611,-388.298097,-388.289568,-388.288623,-388.330479,34.961,-2168.36989968,-2183.4596086031,-2196.499873132,-2012.6930743971 -gdb_94691,CC12CC(C1)C(O)CO2,3.04768,1.42195,1.26738,1.547,77.61,-0.2357,0.0702,0.3059,1091.076,0.18317,-424.217167,-424.208823,-424.207879,-424.249427,33.732,-1981.2523634611,-1994.6804285521,-2006.53532858,-1838.6139201801 -gdb_94692,CC12CC(O1)C(O)CC2,2.94728,1.46017,1.32394,2.6349,77.11,-0.2392,0.076,0.3151,1073.0463,0.184095,-424.231026,-424.222989,-424.222045,-424.262977,32.988,-1989.9490106921,-2003.569721046,-2015.424621074,-1847.11666713 -gdb_94693,CC1CCC2(C)CC1C2,3.12923,1.29457,1.12714,0.083,92.07,-0.2717,0.0809,0.3526,1240.9606,0.2312,-352.372663,-352.363937,-352.362993,-352.405133,36.069,-2351.493968623,-2368.2377912701,-2382.464675318,-2182.757426032 -gdb_94694,CC1CCC2(C)CC1O2,2.94897,1.41291,1.27577,1.5851,84.49,-0.2329,0.0799,0.3128,1140.5864,0.207071,-388.302447,-388.293884,-388.29294,-388.334859,34.761,-2171.09956383,-2186.1679374471,-2199.208829485,-2015.4415638171 -gdb_94695,CC1CCC2(O)CC1C2,3.1803,1.30744,1.13528,1.4255,84.62,-0.2504,0.0753,0.3257,1185.7654,0.207702,-388.3009,-388.292456,-388.291512,-388.333128,34.899,-2170.1288074071,-2185.2718545951,-2198.312746633,-2014.355345738 -gdb_94696,CC1COC2(C)CC1C2,3.22439,1.35345,1.17823,1.2509,85.21,-0.2329,0.085,0.3179,1174.4984,0.206873,-388.293082,-388.284559,-388.283615,-388.325384,34.828,-2165.2229420451,-2180.316416022,-2193.35730806,-2009.495916042 -gdb_94697,CC1COC2(C)CN1C2,3.30673,1.39108,1.20577,0.2608,81.84,-0.2078,0.0821,0.2899,1138.1502,0.195083,-404.3211,-404.312681,-404.311737,-404.353344,34.083,-2034.2003178631,-2048.469872523,-2060.917768556,-1884.814270305 -gdb_94698,CC1OCC2(C)CC1C2,3.04326,1.38824,1.23861,1.3361,85.19,-0.2401,0.0815,0.3216,1150.7224,0.206661,-388.293134,-388.28442,-388.283475,-388.32596,34.842,-2165.2555725131,-2180.229192271,-2193.2694568,-2009.857361226 -gdb_94699,CC1OCC2(C)CC1O2,3.06503,1.45907,1.32585,1.2456,77.89,-0.232,0.0891,0.3211,1081.1568,0.182782,-424.222594,-424.214224,-424.21328,-424.254899,33.362,-1984.6578548041,-1998.0696046611,-2009.924504689,-1842.0476494281 -gdb_94700,CC1OCC2(O)CC1C2,3.30123,1.36353,1.18821,0.6776,78.12,-0.2449,0.0711,0.316,1119.0679,0.183321,-424.222086,-424.213835,-424.212891,-424.254217,33.476,-1984.339080232,-1997.82550366,-2009.680403688,-1841.61968829 -gdb_94701,OC1CCC2(O)CC1C2,3.23075,1.31075,1.13989,1.8216,77.12,-0.2564,0.0675,0.3239,1132.8876,0.184103,-424.226038,-424.217797,-424.216852,-424.258168,33.782,-1986.8189958001,-2000.311694318,-2012.165966837,-1844.098976349 -gdb_94702,CC12CC1CC(O)CC2,3.1303,1.17891,1.01568,1.4596,85.09,-0.253,0.0766,0.3296,1278.1367,0.207259,-388.300461,-388.291604,-388.29066,-388.333311,35.759,-2169.853330956,-2184.7372169271,-2197.778108965,-2014.4701798851 -gdb_94703,CC12CC1CC(O)CO2,3.21446,1.23941,1.06172,0.5595,78,-0.2239,0.0713,0.2953,1207.9056,0.182834,-424.216389,-424.207688,-424.206744,-424.249193,34.536,-1980.7641614591,-1993.9682058371,-2005.8231058651,-1838.4670830741 -gdb_94704,CC12CCC(O)CC1N2,3.23292,1.18493,1.01502,2.4466,81.49,-0.2325,0.0706,0.3031,1255.32,0.195869,-404.346026,-404.337272,-404.336327,-404.378852,34.968,-2049.8416071971,-2063.9009463421,-2076.348214866,-1900.8207698771 -gdb_94705,CC12CCC(O)CC1O2,3.35142,1.1952,1.01942,2.5585,78.02,-0.2571,0.0751,0.3323,1234.4049,0.182878,-424.234741,-424.226019,-424.225075,-424.26762,34.382,-1992.2802066271,-2005.4710733161,-2017.325973344,-1850.0301914171 -gdb_94706,CC12CN1CC(O)CC2,3.16032,1.21995,1.05006,2.3241,81.88,-0.216,0.0724,0.2885,1234.085,0.195124,-404.33448,-404.325643,-404.324699,-404.367431,35.11,-2042.596388283,-2056.6036441811,-2069.051540214,-1893.653989588 -gdb_94707,CC1CC2CC2(C)CO1,3.22722,1.22832,1.06012,1.2114,85.78,-0.242,0.0849,0.3269,1261.4913,0.206677,-388.298845,-388.289943,-388.288999,-388.331809,35.442,-2168.839276412,-2183.6949244781,-2196.735816516,-2013.5276613671 -gdb_94708,CC1CC2CC2(O)CO1,3.28777,1.2352,1.06141,1.9616,78.33,-0.2349,0.0761,0.311,1209.9857,0.182796,-424.22193,-424.213283,-424.212338,-424.254662,34.413,-1984.2411888281,-1997.4791186921,-2009.333391211,-1841.8989297951 -gdb_94709,CC1CC2NC2(C)CO1,3.30742,1.23757,1.05743,2.5508,82.59,-0.2349,0.0736,0.3084,1242.7515,0.195079,-404.341998,-404.333194,-404.33225,-404.374931,34.729,-2047.314000945,-2061.3419646401,-2073.789860673,-1898.360307088 -gdb_94710,CC1CC2OC2(C)CO1,3.39951,1.2431,1.05665,2.4296,78.7,-0.2505,0.0847,0.3352,1224.415,0.182101,-424.228717,-424.219917,-424.218973,-424.261734,34.153,-1988.5000924111,-2001.642013398,-2013.496913426,-1846.336673443 -gdb_94711,CC1CCC2(C)CC2C1,3.08291,1.16937,1.00977,0.1868,92.46,-0.252,0.0826,0.3346,1338.3636,0.230671,-352.375682,-352.366552,-352.365608,-352.408757,36.997,-2353.388418294,-2369.8787273051,-2384.105611353,-2185.031518648 -gdb_94712,CC1CCC2(C)CC2O1,3.16232,1.23629,1.06164,1.3195,85.95,-0.2341,0.0881,0.3223,1261.6953,0.206081,-388.297025,-388.288025,-388.287081,-388.330076,35.791,-2167.6972100321,-2182.4913622161,-2195.532254254,-2012.4401882701 -gdb_94713,CC1CCC2(C)OC2C1,3.2962,1.18571,1.01306,1.7547,85.33,-0.2536,0.0837,0.3373,1294.4145,0.206349,-388.310394,-388.3014,-388.300455,-388.343497,35.617,-2176.086377853,-2190.8842950911,-2203.92455962,-2020.8619865591 -gdb_94714,CC1CCC2(O)CC2C1,3.13612,1.17938,1.01641,1.2172,85.13,-0.245,0.0805,0.3255,1283.652,0.20688,-388.300548,-388.291667,-388.290723,-388.33342,35.942,-2169.907924239,-2184.7767499941,-2197.817642032,-2014.538578366 -gdb_94715,CC1CCC2(O)CC2O1,3.21972,1.24754,1.0684,1.9735,78.72,-0.2363,0.0794,0.3156,1208.5654,0.182265,-424.22115,-424.212391,-424.211447,-424.254005,34.748,-1983.7517318081,-1996.9193806641,-2008.7742806921,-1841.4866563821 -gdb_94716,CC1CN2CC2(C)CO1,3.27539,1.26564,1.09252,0.5004,82.52,-0.2163,0.0879,0.3042,1219.7705,0.194625,-404.3334,-404.324556,-404.323612,-404.366414,34.717,-2041.918678563,-2055.921541898,-2068.369437931,-1893.0158129351 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-gdb_95017,CC1COC2C3CN3C12,2.50182,1.86881,1.40354,0.9196,76.44,-0.2337,0.0677,0.3014,997.2914,0.173087,-403.098593,-403.09096,-403.090015,-403.130516,30.352,-1894.9177927141,-1907.90346396,-1919.164740474,-1758.701276539 -gdb_95018,CC1COC2C3NC3C12,2.49435,1.88191,1.42439,2.4349,76.88,-0.2189,0.072,0.291,991.8161,0.17343,-403.103148,-403.095644,-403.0947,-403.134846,30.314,-1897.776096209,-1910.842716116,-1922.104620139,-1761.418390509 -gdb_95019,CC1COC2C3OC3C12,2.52399,1.91729,1.44653,2.1973,72.96,-0.2328,0.0684,0.3012,966.2672,0.160613,-422.987636,-422.980222,-422.979278,-423.019329,29.541,-1837.5622150961,-1849.7967580691,-1860.465666087,-1707.9389359841 -gdb_95020,CC1OCC2C1C1CN21,3.20378,1.52848,1.36153,1.594,76.87,-0.2312,0.0772,0.3084,1026.9606,0.172989,-403.104487,-403.096976,-403.096031,-403.136208,30.278,-1898.6163307601,-1911.678558104,-1922.939834618,-1762.273057767 -gdb_95021,CC1OCC2C3CC3C12,2.56572,1.80027,1.41965,1.5154,80.68,-0.2283,0.0831,0.3114,1014.5222,0.184858,-387.066871,-387.0593,-387.058356,-387.09849,31.041,-2023.61612356,-2037.529880617,-2049.384780645,-1880.831470682 -gdb_95022,CC1OCC2C3CN3C12,2.57213,1.87305,1.44542,1.393,77.02,-0.2303,0.0766,0.307,983.0441,0.173168,-403.103946,-403.09647,-403.095526,-403.135506,30.232,-1898.2768483911,-1911.36103855,-1922.622942573,-1761.8325464491 -gdb_95023,CC1OCC2C3NC3C12,2.62526,1.80472,1.40673,3.1971,77.03,-0.2256,0.0704,0.2959,994.7518,0.173271,-403.09952,-403.091904,-403.09096,-403.131859,30.351,-1895.4994935571,-1908.495832456,-1919.757736479,-1759.5440211261 -gdb_95024,CC1OCC2C3OC3C12,2.6578,1.83881,1.43091,2.5702,73.04,-0.2394,0.0693,0.3086,967.3269,0.160556,-422.984461,-422.97701,-422.976066,-423.016374,29.556,-1835.5698740211,-1847.7811991611,-1858.450107179,-1706.084646889 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-gdb_95061,OC1COC2CC(=O)C12,2.12654,2.10641,1.27573,2.2527,67.1,-0.2513,-0.0423,0.209,982.8554,0.136113,-458.967012,-458.959341,-458.958397,-458.999329,29.676,-1688.2872366311,-1698.582776794,-1708.065692802,-1572.170461235 -gdb_95062,CC1CC2CC(C2)CO1,2.76264,1.49589,1.20208,1.0894,85.05,-0.2451,0.0794,0.3245,1147.111,0.20839,-388.29253,-388.284469,-388.283524,-388.324519,33.233,-2164.8765570771,-2180.2599402121,-2193.300204741,-2008.9531207571 -gdb_95063,CC1CC2CC(CO1)O2,2.86404,1.53989,1.2368,0.7808,77.77,-0.2373,0.083,0.3203,1092.3323,0.184473,-424.221507,-424.213685,-424.212741,-424.253386,31.692,-1983.9757525211,-1997.7313773101,-2009.586277338,-1841.0982283111 -gdb_95064,CC1CCC2CC(C1)O2,2.72308,1.46669,1.16969,1.4896,84.27,-0.2374,0.079,0.3164,1165.8978,0.208599,-388.298693,-388.290616,-388.289672,-388.330752,33.186,-2168.7438950441,-2184.1172380351,-2197.158130073,-2012.8643843541 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-gdb_95069,CC1OCC2CC(C2)O1,2.85493,1.58585,1.26591,1.7261,78.18,-0.2476,0.0803,0.3278,1077.3147,0.184332,-424.220918,-424.213141,-424.212197,-424.252668,31.802,-1983.6061497201,-1997.3900124141,-2009.244912442,-1840.6476768491 -gdb_95070,OC1CCC2CC(C1)O2,2.75601,1.48618,1.18024,1.6398,76.95,-0.2406,0.0745,0.3151,1108.8797,0.185126,-424.223551,-424.215725,-424.214781,-424.255405,32.006,-1985.2583809171,-1999.0114956701,-2010.866395698,-1842.3651689821 -gdb_95071,OC1CCC2CC(C2)C1,2.65764,1.44166,1.14702,1.4246,84.22,-0.2573,0.0746,0.3318,1164.8556,0.209106,-388.293533,-388.285475,-388.284531,-388.325487,33.53,-2165.5059486041,-2180.891214266,-2193.932106304,-2009.560549469 -gdb_95072,OC1COC2CC(C2)C1,2.74049,1.50317,1.19213,0.5231,77.4,-0.2378,0.071,0.3088,1101.6794,0.184941,-424.210484,-424.20268,-424.201735,-424.242236,32.165,-1977.0587208141,-1990.825640765,-2002.679913284,-1834.101502961 -gdb_95073,CC12CC(C1)CCC2O,2.14953,1.8619,1.31679,1.5396,84.05,-0.2541,0.0636,0.3177,1087.9935,0.207593,-388.296982,-388.288426,-388.287482,-388.329356,35.011,-2167.6702271451,-2182.7429933251,-2195.783885363,-2011.9883817901 -gdb_95074,CC12CC(C1)OCC2O,2.22038,1.90335,1.34911,1.3644,77.24,-0.2376,0.0676,0.3052,1036.0604,0.183461,-424.214263,-424.205973,-424.205029,-424.246423,33.555,-1979.4300773251,-1992.892027902,-2004.7469279301,-1836.7288831441 -gdb_95075,CC12CC(CCC1O)O2,2.27533,1.90249,1.28875,1.8371,77.42,-0.2362,0.0702,0.3065,1053.0013,0.183552,-424.227388,-424.219046,-424.218102,-424.259624,33.6,-1987.6661329501,-2001.0954530591,-2012.950353087,-1845.0126294531 -gdb_95076,CC1CCC2CC1(C)C2,2.18009,1.80586,1.22749,0.0797,91.47,-0.2692,0.0789,0.3481,1157.4355,0.231359,-352.369971,-352.36134,-352.360396,-352.402277,35.999,-2349.8047143951,-2366.6081503971,-2380.835034445,-2180.9652603281 -gdb_95077,CC1CCC2CC1(C)O2,2.21286,1.87873,1.26515,1.5323,84.25,-0.2312,0.0795,0.3107,1106.1001,0.207181,-388.301514,-388.293033,-388.292089,-388.333766,34.721,-2170.5140979331,-2185.6339272881,-2198.674819326,-2014.7556964801 -gdb_95078,CC1CCC2CC1(O)C2,2.24953,1.82573,1.2512,1.3141,84.26,-0.2524,0.0724,0.3248,1104.079,0.207747,-388.300524,-388.292119,-388.291175,-388.33268,34.876,-2169.8928640231,-2185.0603840621,-2198.1012761,-2014.0742217061 -gdb_95079,CC1CCN2CC1(O)C2,2.31124,1.84493,1.26758,0.1354,80.61,-0.2083,0.0676,0.2759,1075.2218,0.196072,-404.327355,-404.319077,-404.318133,-404.35947,34.005,-2038.1253866581,-2052.4834200871,-2064.93131612,-1888.658390439 -gdb_95080,CC1COC2CC1(C)C2,2.23544,1.85452,1.25879,1.4891,84.41,-0.2334,0.0778,0.3112,1103.1304,0.207118,-388.287915,-388.279475,-388.278531,-388.320094,34.687,-2161.980603042,-2177.126160266,-2190.167052304,-2006.176393432 -gdb_95081,CC1COC2CC1(O)C2,2.30861,1.87401,1.28376,1.3519,77.26,-0.2384,0.0707,0.3091,1049.9682,0.18353,-424.217582,-424.209392,-424.208448,-424.249561,33.535,-1981.5127796961,-1995.037481173,-2006.892381201,-1838.6980063861 -gdb_95082,CC1OCC2CC1(C)C2,2.2129,1.9149,1.28036,1.2128,85.08,-0.2431,0.0827,0.3258,1094.5373,0.206936,-388.293209,-388.284723,-388.283779,-388.32551,34.607,-2165.302635688,-2180.419327498,-2193.460219536,-2009.574982176 -gdb_95083,CC1OCC2CC1(C)O2,2.23903,1.99487,1.31751,1.2727,77.82,-0.2299,0.0846,0.3145,1045.198,0.18272,-424.222299,-424.213977,-424.213033,-424.25449,33.362,-1984.4727396491,-1997.914609938,-2009.769509966,-1841.790998247 -gdb_95084,CC1OCC2CC1(O)C2,2.25957,1.94283,1.30331,1.4787,77.85,-0.2423,0.0678,0.3101,1043.4247,0.183157,-424.220962,-424.212635,-424.211691,-424.253191,33.579,-1983.6337601161,-1997.07249286,-2008.927392888,-1840.9758640561 -gdb_95085,OC1CCC2CC1(O)C2,2.31735,1.84781,1.27578,2.4827,77.2,-0.2457,0.0624,0.3082,1050.191,0.184399,-424.229617,-424.221502,-424.220558,-424.261621,33.451,-1989.0648505111,-2002.636615163,-2014.491515191,-1846.2657649261 -gdb_95086,OC1CCN2CC1(O)C2,2.27543,1.92466,1.35742,1.3225,73.33,-0.212,0.0619,0.2738,1005.7104,0.172931,-440.255606,-440.247671,-440.246727,-440.287571,32.451,-1856.769010568,-1869.5645465871,-1880.82645061,-1720.322826099 -gdb_95087,OC1COC2CC1(O)C2,2.38088,1.89424,1.30868,1.9024,70.29,-0.2423,0.0514,0.2937,997.2708,0.160158,-460.144894,-460.136988,-460.136043,-460.17676,32.099,-1799.5671726551,-1811.492353691,-1822.1606342,-1669.796428928 -gdb_95088,CC1CCC2CC12C#C,2.35247,1.54419,1.14806,0.8907,88.98,-0.2342,0.0536,0.2878,1162.163,0.182836,-349.935076,-349.926348,-349.925404,-349.967873,34.858,-2077.589427668,-2090.7777843211,-2102.632684349,-1935.8000040641 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-gdb_95173,OC1COC2CC2(O)C1,2.64172,1.41793,1.07439,1.7812,70.37,-0.2223,0.0652,0.2875,1140.4106,0.159111,-460.135904,-460.127471,-460.126526,-460.168515,33.387,-1793.9258667451,-1805.520350538,-1816.188631047,-1664.622617223 -gdb_95174,CC1CCC2CC2C1=O,2.04948,1.77781,1.27979,3.1574,81.77,-0.2289,-0.0102,0.2187,1097.694,0.184356,-387.11688,-387.108499,-387.107555,-387.149633,32.947,-2054.997221141,-2068.4026959081,-2080.257595936,-1912.9241634691 -gdb_95175,CC1CCC2CN2C1=O,2.57222,1.67458,1.14139,3.7981,78.9,-0.2385,0.0076,0.2461,1109.6438,0.172623,-403.170031,-403.161796,-403.160852,-403.202663,31.926,-1939.7457806561,-1952.3536914841,-1963.615595507,-1803.9741683621 -gdb_95176,CC1CCC2NC2C1=O,2.4261,1.64327,1.13583,3.0985,78.8,-0.2325,-0.0175,0.215,1123.8701,0.172746,-403.164067,-403.155843,-403.154898,-403.196963,32.107,-1936.00331698,-1948.6181304071,-1959.879406921,-1800.397367062 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-gdb_95189,CN1CCC2CN2C1=O,2.61062,1.76727,1.14919,4.4427,76.96,-0.2321,0.0445,0.2766,1078.1449,0.16155,-419.226514,-419.218339,-419.217395,-419.259302,30.853,-1826.585200159,-1838.3415812741,-1849.010489292,-1697.288853236 -gdb_95190,CN1CCC2NC2C1=O,2.54516,1.70179,1.11981,3.9665,76.4,-0.2298,0.0172,0.2471,1101.1685,0.161866,-419.220439,-419.212209,-419.211265,-419.253392,31.054,-1822.773082984,-1834.494951104,-1845.163859122,-1693.580275046 -gdb_95191,CN1CCC2OC2C1=O,2.56508,1.71446,1.12899,4.4722,72.52,-0.2391,0.0034,0.2424,1079.3938,0.149025,-439.102073,-439.0939,-439.092956,-439.135056,30.33,-1760.7682911851,-1771.6373745741,-1781.713286587,-1638.33187265 -gdb_95192,CN1CCN2CC2C1=O,2.62671,1.69189,1.1267,3.2531,76.59,-0.23,0.019,0.249,1093.9534,0.161278,-419.214236,-419.205995,-419.20505,-419.247227,30.992,-1818.880644657,-1830.595610178,-1841.263890687,-1689.711682061 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-gdb_95229,CC1OCC2CC2C=C1,2.8388,1.44891,1.13284,0.9678,85.49,-0.227,0.0191,0.2461,1159.665,0.18413,-387.083107,-387.074897,-387.073953,-387.1158,32.695,-2033.804359684,-2047.31713849,-2059.172038518,-1891.693651472 -gdb_95230,CC1OCC2NC2C=C1,3.25748,1.36717,1.07492,1.9398,80.41,-0.2398,0,0.2398,1160.1742,0.172683,-403.117231,-403.10919,-403.108246,-403.149435,32.038,-1906.6133054561,-1919.34295303,-1930.604857053,-1770.57311931 -gdb_95231,CC1OCC2OC2C=C1,3.27628,1.37318,1.07833,1.6518,76.19,-0.2483,-0.01,0.2383,1138.5765,0.15982,-422.998788,-422.990813,-422.989869,-423.031002,31.332,-1844.560195464,-1856.442705888,-1867.111613906,-1715.263848541 -gdb_95232,OC1CCC2CC2C=C1,3.1143,1.30814,1.03356,1.3408,83.57,-0.2362,0.0124,0.2486,1198.9477,0.184534,-387.082681,-387.074537,-387.073593,-387.114886,33.151,-2033.53704085,-2047.0912352501,-2058.946135278,-1891.120108246 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-gdb_95237,CC1CCC2CC2CC1,2.57946,1.32343,1.02499,0.18,91.96,-0.2581,0.0782,0.3363,1299.671,0.232102,-352.366711,-352.357978,-352.357034,-352.39956,35.704,-2347.7590350551,-2364.4984651391,-2378.725349187,-2179.2603183751 -gdb_95238,CC1CCC2CC2CO1,2.6912,1.40729,1.08394,1.1329,85.58,-0.2452,0.0796,0.3248,1218.1422,0.207836,-388.291294,-388.282784,-388.28184,-388.324023,34.247,-2164.1009559531,-2179.2025875471,-2192.243479585,-2008.6418762931 -gdb_95239,CC1CCC2CC2OC1,2.60611,1.45678,1.17089,1.2374,84.99,-0.2343,0.0796,0.3139,1173.0782,0.207809,-388.286778,-388.278312,-388.277367,-388.319343,34.21,-2161.2671253091,-2176.3963672991,-2189.436631828,-2005.7051341731 -gdb_95240,CC1CCC2NC2CO1,2.72711,1.42441,1.07918,2.1971,82.5,-0.2411,0.0692,0.3102,1199.4806,0.196317,-404.333039,-404.324618,-404.323674,-404.365779,33.444,-2041.692147814,-2055.960447456,-2068.408343489,-1892.61734472 -gdb_95241,CC1CCC2OC2CC1,2.63555,1.36816,1.04624,1.6984,84.84,-0.2566,0.0779,0.3344,1243.8617,0.207835,-388.297358,-388.288753,-388.287809,-388.330305,34.176,-2167.906170529,-2182.9481887681,-2195.989080806,-2012.5838878311 -gdb_95242,CC1CCC2OC2CO1,2.75824,1.43482,1.08034,2.4638,78.67,-0.2492,0.0785,0.3276,1179.235,0.183456,-424.216927,-424.208544,-424.2076,-424.24976,32.724,-1981.1017613011,-1994.5053535411,-2006.3602535691,-1838.822880677 -gdb_95243,CC1CCN2CC2CO1,2.799,1.41589,1.11004,1.0117,82.47,-0.2168,0.0822,0.299,1181.441,0.195762,-404.32508,-404.316687,-404.315743,-404.357688,33.477,-2036.6978036831,-2050.9836735771,-2063.43156961,-1887.540169401 -gdb_95244,CC1COC2CC2CO1,2.77194,1.47428,1.1354,0.3238,78.47,-0.2286,0.0828,0.3114,1147.8601,0.183625,-424.20594,-424.197663,-424.196719,-424.238523,32.879,-1974.2073199181,-1987.677428112,-1999.53232814,-1831.771562044 -gdb_95245,CC1COC2CC2OC1,2.63439,1.56519,1.2509,1.7461,78.47,-0.2377,0.0772,0.3149,1095.3121,0.183517,-424.204061,-424.195858,-424.194913,-424.23639,32.675,-1973.0282305071,-1986.544774367,-1998.399046886,-1830.433085347 -gdb_95246,CC1OCC2CC2CO1,2.80145,1.4934,1.14729,1.7667,78.75,-0.251,0.0807,0.3317,1140.0371,0.183885,-424.221686,-424.213482,-424.212538,-424.254148,32.583,-1984.088076632,-1997.603992983,-2009.458893011,-1841.5763901691 -gdb_95247,CC1OCC2NC2CO1,2.84226,1.50229,1.12714,3.1243,75.8,-0.2456,0.0672,0.3127,1130.2788,0.172241,-440.259061,-440.25091,-440.249966,-440.291639,31.815,-1858.937054163,-1871.597048238,-1882.858952261,-1722.875532711 -gdb_95248,CC1OCC2OC2CO1,2.87388,1.51315,1.12672,3.1214,72.02,-0.2601,0.0795,0.3396,1111.0847,0.159417,-460.142366,-460.134273,-460.133329,-460.174964,31.063,-1797.9808299031,-1809.788666756,-1820.457574774,-1668.669422764 -gdb_95249,OC1CCC2CC2CC1,2.57087,1.41411,1.12867,1.3658,84.79,-0.2518,0.0692,0.321,1188.0969,0.208668,-388.295404,-388.287014,-388.286069,-388.327786,34.399,-2166.6800179431,-2181.856950617,-2194.897215146,-2011.00319266 -gdb_95250,OC1CCC2CC2OC1,2.6121,1.52035,1.21149,2.1136,77.75,-0.2453,0.0758,0.3211,1105.3692,0.184791,-424.215327,-424.207329,-424.206385,-424.247457,32.586,-1980.0977469011,-1993.7429301061,-2005.597830134,-1837.37772745 -gdb_95251,OC1CCC2CN2CC1,2.67839,1.43663,1.15158,0.9802,81.82,-0.2182,0.0676,0.2858,1151.2557,0.196733,-404.331219,-404.322983,-404.322039,-404.363459,33.503,-2040.550081434,-2054.9344702411,-2067.382366274,-1891.16152384 -gdb_95252,OC1CCC2OC2CC1,2.59798,1.4434,1.14511,2.8823,77.16,-0.2538,0.0617,0.3155,1137.0909,0.184492,-424.221114,-424.212924,-424.21198,-424.253444,32.875,-1983.7291414841,-1997.2538429611,-2009.108742989,-1841.134623833 -gdb_95253,OC1COC2CC2OC1,2.71207,1.59875,1.26901,2.5987,71.33,-0.2464,0.0716,0.318,1040.276,0.160211,-460.131652,-460.123794,-460.12285,-460.163668,31.293,-1791.2576984771,-1803.212999945,-1813.8819079631,-1661.5810811 -gdb_95254,CC1CCC2CC3C2C13,2.53716,1.69256,1.32291,0.2392,87.9,-0.2426,0.0828,0.3253,1089.2508,0.209475,-351.147351,-351.139677,-351.138732,-351.179032,32.261,-2210.4512807291,-2226.0781373561,-2239.118401885,-2054.5905953091 -gdb_95255,CC1CCC2OC3C2C13,2.6562,1.73287,1.35772,1.5741,80.65,-0.224,0.0796,0.3036,1037.4351,0.185144,-387.068071,-387.060629,-387.059685,-387.099575,30.848,-2024.36913436,-2038.3638400781,-2050.218740106,-1881.5123179471 -gdb_95256,CC1COC2CC3C2C13,2.59803,1.76072,1.3754,1.338,80.53,-0.2377,0.0812,0.3189,1030.5554,0.185464,-387.066277,-387.058825,-387.057881,-387.097854,30.795,-2023.2433832141,-2037.231813842,-2049.08671387,-1880.432374958 -gdb_95257,CC1COC2CC3C2N13,2.6149,1.85637,1.43247,0.9482,77.41,-0.2179,0.0817,0.2996,987.9594,0.173404,-403.102423,-403.095114,-403.094169,-403.133859,30.034,-1897.3211521841,-1910.5101363461,-1921.77141286,-1760.799039126 -gdb_95258,CC1COC2CN3C2C13,2.58142,1.841,1.40772,0.9616,76.61,-0.2344,0.0758,0.3102,996.2231,0.173739,-403.101719,-403.094356,-403.093412,-403.133287,29.979,-1896.8793858481,-1910.034484524,-1921.296388547,-1760.440103978 -gdb_95259,CC1OCC2CC3C1N23,2.73108,1.78665,1.42043,0.7085,77.61,-0.2296,0.0846,0.3142,995.1923,0.173511,-403.112721,-403.105354,-403.10441,-403.144194,29.985,-1903.7832398661,-1916.935828506,-1928.197732529,-1767.2843446411 -gdb_95260,CC1OCC2CC3C2C13,2.66927,1.76739,1.40222,1.3328,81.37,-0.2327,0.0862,0.3189,1020.1986,0.185139,-387.07075,-387.063297,-387.062353,-387.102247,30.816,-2026.050230971,-2040.03803409,-2051.892934118,-1883.189021995 -gdb_95261,CC1OCC2CN3C2C13,2.67011,1.83596,1.43073,1.5511,77.48,-0.2296,0.0819,0.3115,987.8431,0.173377,-403.106636,-403.099263,-403.098319,-403.138143,30.022,-1899.964847601,-1913.113671187,-1924.37557521,-1763.4872876821 -gdb_95262,CC1OCC2OC3C2C13,2.77611,1.79606,1.4214,2.4209,74.23,-0.2275,0.0774,0.3048,978.0468,0.160635,-422.984467,-422.977187,-422.976243,-423.01597,29.433,-1835.5736390751,-1847.8922682541,-1858.561176272,-1705.831133253 -gdb_95263,OC1CCC2CC3C1N23,2.63695,1.73999,1.35608,2.1477,77.32,-0.2253,0.0682,0.2934,1011.343,0.174182,-403.112531,-403.105134,-403.10419,-403.144089,30.326,-1903.6640131561,-1916.7977765261,-1928.059680549,-1767.2184561961 -gdb_95264,OC1CCC2CC3C2C13,2.58096,1.71465,1.3344,1.4058,80.94,-0.2467,0.0769,0.3236,1038.4344,0.185917,-387.071434,-387.063988,-387.063044,-387.10296,31.071,-2026.4794471271,-2040.471642809,-2052.326542837,-1883.636435912 -gdb_95265,OC1CCC2CN3C2C13,2.56774,1.79106,1.3646,3.149,77.14,-0.2249,0.0678,0.2927,1005.4161,0.174198,-403.106377,-403.099024,-403.09808,-403.137914,30.246,-1899.8023227701,-1912.963696536,-1924.225600559,-1763.3435881211 -gdb_95266,OC1CCC2OC3C2C13,2.6945,1.74631,1.36779,1.6373,73.17,-0.2321,0.0722,0.3044,987.2833,0.161729,-422.993714,-422.986533,-422.985588,-423.025047,29.626,-1841.3762147981,-1853.756967368,-1864.425247877,-1711.527032446 -gdb_95267,OC1COC2CC3C2C13,2.63744,1.78757,1.38954,0.5283,73.64,-0.2392,0.0689,0.3081,980.2686,0.161911,-422.989117,-422.981892,-422.980948,-423.020564,29.607,-1838.4915559251,-1850.844698099,-1861.513606117,-1708.713909599 -gdb_95268,OC1COC2CN3C2C13,2.6111,1.87975,1.42692,1.94,69.86,-0.2372,0.0585,0.2957,945.6251,0.150114,-439.023449,-439.016297,-439.015352,-439.054976,28.785,-1711.4310235691,-1722.940793647,-1733.016078151,-1588.0809519301 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-gdb_95281,CC12COC1CCC2O,2.04444,1.82513,1.39687,2.3936,77.11,-0.2411,0.0672,0.3083,1054.7501,0.183204,-424.226188,-424.217603,-424.216659,-424.25889,33.666,-1986.9131221501,-2000.189957572,-2012.0448576,-1844.552037847 -gdb_95282,CC12OCC1CCC2O,2.0237,1.90716,1.42804,2.5727,76.76,-0.2439,0.068,0.3119,1041.3838,0.183745,-424.233016,-424.224718,-424.223773,-424.265384,33.218,-1991.1977536021,-2004.6546841071,-2016.508956626,-1848.627081293 -gdb_95283,CC12OCC1OCC2O,2.10833,1.92686,1.41526,1.8117,70.2,-0.243,0.0511,0.294,1004.8509,0.158948,-460.144096,-460.135639,-460.134695,-460.176816,32.329,-1799.0664204731,-1810.6458440501,-1821.3147520681,-1669.831569432 -gdb_95284,CC1CCC2CCC12C,2.00447,1.72683,1.31972,0.1343,91.18,-0.2697,0.0775,0.3472,1161.8785,0.230412,-352.375795,-352.366714,-352.36577,-352.408932,36.595,-2353.459326811,-2369.9803837631,-2384.207267811,-2185.1413327231 -gdb_95285,CC1CCC2CCC12O,2.01742,1.74828,1.35003,1.2587,84.01,-0.2472,0.0699,0.3171,1114.7477,0.206508,-388.303118,-388.294152,-388.293208,-388.336474,35.639,-2171.520622369,-2186.3361098591,-2199.377001897,-2016.4549908521 -gdb_95286,CC1CCC2COC12C,2.03051,1.84618,1.37361,1.6142,84.22,-0.24,0.076,0.3159,1100.2074,0.206582,-388.306136,-388.297299,-388.296354,-388.339,34.995,-2173.414444531,-2188.3108806821,-2201.351145211,-2018.0400785861 -gdb_95287,CC1CCC2OCC12C,2.03855,1.76675,1.35073,1.8208,84.12,-0.2409,0.0757,0.3166,1112.6319,0.206621,-388.301381,-388.292539,-388.291595,-388.334311,34.905,-2170.430639236,-2185.323937842,-2198.36482988,-2015.0976888851 -gdb_95288,CC1CCC2OCC12O,2.08018,1.79297,1.37167,0.5866,77.17,-0.249,0.0667,0.3157,1064.6846,0.183061,-424.228342,-424.219841,-424.218897,-424.260925,33.679,-1988.2647765361,-2001.594322714,-2013.4492227421,-1845.829018662 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-gdb_95293,CC1OCC2CCC12O,2.0181,1.81015,1.43388,1.1492,77.37,-0.2455,0.0669,0.3124,1055.827,0.182723,-424.225723,-424.217031,-424.216087,-424.25877,33.974,-1986.6213304651,-1999.8310224241,-2011.685922452,-1844.4767367671 -gdb_95294,CC1OCC2COC12C,2.04616,1.9093,1.44025,2.0781,77.55,-0.2427,0.077,0.3197,1045.4999,0.182672,-424.228231,-424.219647,-424.218703,-424.260962,33.329,-1988.1951230371,-2001.472585968,-2013.327485996,-1845.852236495 -gdb_95295,CC1OCC2OCC12C,2.11261,1.81491,1.38042,2.2591,77.42,-0.2426,0.0718,0.3144,1062.144,0.18277,-424.222996,-424.214426,-424.213482,-424.25574,33.224,-1984.9101134221,-1998.196361479,-2010.051261507,-1842.575384497 -gdb_95296,CC1OCC2OCC12O,2.14265,1.8292,1.40752,2.2624,70.43,-0.2486,0.0511,0.2997,1016.5284,0.158835,-460.146316,-460.13789,-460.136946,-460.17904,32.256,-1800.4594904531,-1812.0583668091,-1822.7272748271,-1671.2271494481 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-gdb_95341,CC1CCC2CCC2C1,2.80273,1.28888,1.02455,0.1807,92.07,-0.2709,0.0807,0.3515,1298.0689,0.232234,-352.374066,-352.365561,-352.364617,-352.406674,34.92,-2352.3743637501,-2369.2568658861,-2383.483749934,-2183.7244174011 -gdb_95342,CC1CCC2CCC2O1,2.80096,1.41424,1.09646,1.1665,85.71,-0.2363,0.0836,0.3199,1209.4439,0.207744,-388.300273,-388.291922,-388.290978,-388.332819,33.667,-2169.7353592641,-2184.9367647891,-2197.977656827,-2014.161445457 -gdb_95343,CC1CCC2COC2C1,2.87244,1.30271,1.0303,1.905,84.39,-0.2369,0.0731,0.31,1252.3449,0.208375,-388.295379,-388.286984,-388.28604,-388.32828,33.293,-2166.6643302181,-2181.8381253471,-2194.879017385,-2011.3131821061 -gdb_95344,CC1CCC2OCC2C1,2.93302,1.30285,1.04295,1.6846,84.95,-0.2396,0.0797,0.3193,1245.8021,0.208398,-388.297265,-388.288908,-388.287964,-388.330053,33.211,-2167.847812192,-2183.0454526631,-2196.086344701,-2012.4257555631 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-gdb_95349,CC1OCC2CCC2O1,3.01669,1.44217,1.21711,1.2175,78.01,-0.2401,0.0795,0.3196,1117.5019,0.183938,-424.222498,-424.21428,-424.213336,-424.255858,31.983,-1984.59761394,-1998.1047451651,-2009.959645193,-1842.6494305591 -gdb_95350,CC1OCC2OCC2O1,3.13628,1.45726,1.15556,2.2168,71.61,-0.2514,0.0782,0.3296,1099.643,0.159913,-460.146349,-460.138438,-460.137494,-460.17891,30.269,-1800.4801982501,-1812.4022417411,-1823.0711497591,-1671.145573278 -gdb_95351,OC1CCC2CCC2C1,2.83511,1.30384,1.03332,1.5014,84.75,-0.2576,0.0756,0.3332,1238.678,0.208766,-388.298928,-388.290675,-388.289731,-388.331346,33.714,-2168.891359659,-2184.1542610661,-2197.195153104,-2013.2371247 -gdb_95352,OC1CCC2COC2C1,3.31657,1.21875,0.97941,1.8518,77.11,-0.2417,0.0713,0.313,1230.6725,0.18487,-424.217383,-424.209142,-424.208198,-424.250599,32.138,-1981.3879054051,-1994.8806039231,-2006.735503951,-1839.3493607281 -gdb_95353,OC1CCC2OCC2C1,2.96405,1.31941,1.0531,1.8324,77.66,-0.2435,0.0726,0.3161,1185.7826,0.184878,-424.221882,-424.213764,-424.21282,-424.254517,32.018,-1984.2110683961,-1997.7809505211,-2009.6358505491,-1841.80794099 -gdb_95354,OC1COC2CCC2C1,2.9522,1.34855,1.07403,0.3791,77.57,-0.2385,0.0712,0.3097,1173.9316,0.184903,-424.218419,-424.210423,-424.209479,-424.250644,32.231,-1982.038004729,-1995.684442952,-2007.53934298,-1839.377598633 -gdb_95355,OC1COC2COC2C1,2.57788,1.69603,1.44569,2.8945,70.59,-0.2453,0.0768,0.3222,984.9069,0.161183,-460.143825,-460.136256,-460.135312,-460.175716,30.074,-1798.8963655341,-1811.033017103,-1821.701925121,-1669.141309532 -gdb_95356,CC1CCC2CCC=C12,2.69406,1.47963,1.06322,0.2663,91.39,-0.2234,0.0277,0.251,1220.5788,0.208737,-351.189745,-351.181453,-351.180508,-351.222566,33.22,-2237.0538972751,-2252.2929533401,-2265.333217869,-2081.908572115 -gdb_95357,CC1CCC2OCC=C12,2.81658,1.51276,1.08249,1.7201,84.24,-0.2261,0.0179,0.244,1164.8032,0.184475,-387.107491,-387.099312,-387.098367,-387.140513,31.769,-2049.10553914,-2062.6377707251,-2074.492043244,-1907.2012813891 -gdb_95358,CC1COC2CCC=C12,2.7135,1.5539,1.07898,1.5553,84.33,-0.2351,0.0174,0.2525,1168.7934,0.184536,-387.109226,-387.10104,-387.100096,-387.14199,31.817,-2050.194267255,-2063.722106277,-2075.577006305,-1908.128112182 -gdb_95359,CC1COC2OCC=C12,2.8801,1.5798,1.12145,3.1144,77.09,-0.2493,0.0021,0.2514,1104.8127,0.16069,-423.030353,-423.022449,-423.021505,-423.06293,30.117,-1864.367517049,-1876.294580612,-1886.96348863,-1735.298955893 -gdb_95360,CC1OCC2CCC=C12,2.85519,1.49245,1.07999,1.4922,84.33,-0.2341,0.0174,0.2515,1168.79,0.1846,-387.11037,-387.102234,-387.10129,-387.143124,31.773,-2050.912137551,-2064.471352023,-2076.326252051,-1908.839707388 -gdb_95361,CC1OCC2OCC=C12,2.99647,1.52728,1.10998,1.9023,77.21,-0.2387,0.0049,0.2435,1109.003,0.160441,-423.025185,-423.017276,-423.016332,-423.057792,30.248,-1861.1245505371,-1873.0484765551,-1883.717384573,-1732.074814651 -gdb_95362,OC1CCC2CCC=C12,2.75644,1.50033,1.08113,1.3253,84.76,-0.2271,0.0189,0.246,1165.5943,0.185066,-387.111785,-387.103725,-387.10278,-387.144473,32.023,-2051.800062786,-2065.4069679421,-2077.261240461,-1909.686217029 -gdb_95363,OC1CCC2OCC=C12,2.86011,1.5335,1.10008,0.2675,77.19,-0.2347,0.0032,0.2379,1107.9079,0.16102,-423.030992,-423.023144,-423.0222,-423.063542,30.516,-1864.7684953001,-1876.730699367,-1887.399607385,-1735.6829914011 -gdb_95364,OC1COC2CCC=C12,2.80679,1.56464,1.10303,1.7171,77.67,-0.2395,0.0118,0.2513,1112.616,0.160896,-423.028674,-423.020735,-423.019791,-423.061498,30.531,-1863.3139294381,-1875.219030186,-1885.887938204,-1734.400363005 -gdb_95365,OC1COC2OCC=C12,2.96899,1.59678,1.14463,1.6274,69.97,-0.2507,-0.0077,0.243,1046.1071,0.137241,-458.951265,-458.943697,-458.942752,-458.983715,28.725,-1678.405852408,-1688.766025998,-1698.248314497,-1562.372535709 -gdb_95366,CC1CCC2CCCC12,2.43169,1.53801,1.09559,0.1412,91.15,-0.2937,0.0761,0.3698,1228.6088,0.232994,-352.398063,-352.389646,-352.388702,-352.430829,34.376,-2367.432697223,-2384.3704201511,-2398.597304199,-2198.8818972961 -gdb_95367,CC1CCC2CCOC12,2.44946,1.69336,1.25158,1.4176,83.55,-0.2395,0.0731,0.3126,1109.5521,0.209229,-388.319514,-388.311364,-388.31042,-388.352192,32.687,-2181.8092599331,-2197.1367947671,-2210.177686805,-2026.3181773141 -gdb_95368,CC1CCC2COCC12,2.49451,1.56169,1.11692,1.6567,83.64,-0.2443,0.0712,0.3154,1173.8291,0.209401,-388.317021,-388.30887,-388.307926,-388.349605,32.635,-2180.2448799961,-2195.5717873211,-2208.612679359,-2024.6948115311 -gdb_95369,CC1CCC2OCCC12,2.29525,1.73812,1.2492,1.5688,83.77,-0.2375,0.0693,0.3067,1115.1111,0.209231,-388.320174,-388.312041,-388.311097,-388.352948,32.654,-2182.2234158731,-2197.5616183601,-2210.602510398,-2026.7925741181 -gdb_95370,CC1CCC2OCOC12,2.55688,1.6899,1.24901,1.4446,76.83,-0.2456,0.07,0.3157,1075.9524,0.18494,-424.249516,-424.241418,-424.240474,-424.282718,31.243,-2001.5516521021,-2015.1340844071,-2026.9889844351,-1859.504322299 -gdb_95371,CC1COC2CCCC12,2.55358,1.55755,1.11788,1.5515,83.99,-0.2381,0.0749,0.313,1177.4218,0.209014,-388.320797,-388.312552,-388.311608,-388.353624,32.863,-2182.6143539801,-2197.882275459,-2210.923167497,-2027.216770202 -gdb_95372,CC1COC2CCOC12,2.63483,1.66927,1.25945,0.4642,77.25,-0.2456,0.0773,0.3229,1074.6734,0.184786,-424.246275,-424.238138,-424.237193,-424.279135,31.381,-1999.5178954331,-2013.075854887,-2024.930127406,-1857.255957552 -gdb_95373,CC1COC2COCC12,2.62851,1.57939,1.13996,1.8705,76.6,-0.2415,0.0707,0.3123,1123.3516,0.185246,-424.238379,-424.230356,-424.229412,-424.271122,31.182,-1994.5630843691,-2008.192579849,-2020.0474798771,-1852.227727935 -gdb_95374,CC1COC2OCCC12,2.51103,1.68575,1.2429,2.8869,76.25,-0.2499,0.066,0.3159,1079.8864,0.185694,-424.249776,-424.241866,-424.240922,-424.283013,30.91,-2001.7148044421,-2015.415208439,-2027.270108467,-1859.689437454 -gdb_95375,CC1OCC2CCCC12,2.67243,1.49484,1.12019,1.5364,83.73,-0.2411,0.0707,0.3117,1176.5677,0.209209,-388.317218,-388.308979,-388.308035,-388.350887,32.751,-2180.3684992691,-2195.6401858021,-2208.68107784,-2025.499278069 -gdb_95376,CC1OCC2CCOC12,2.56405,1.7114,1.26791,1.6834,76.53,-0.2413,0.0706,0.3119,1062.7352,0.185104,-424.242533,-424.234517,-424.233573,-424.275346,31.209,-1997.1697567551,-2010.803644798,-2022.658544826,-1854.8783259511 -gdb_95377,CC1OCC2COCC12,2.68899,1.5329,1.1851,0.2035,76.23,-0.2466,0.0654,0.312,1104.2358,0.185614,-424.233933,-424.225989,-424.225045,-424.267238,30.967,-1991.773179355,-2005.4522480461,-2017.307148074,-1849.7904829791 -gdb_95378,CC1OCC2OCCC12,2.50912,1.72261,1.28216,1.8511,77.09,-0.2343,0.0742,0.3085,1062.6773,0.185374,-424.244979,-424.237138,-424.236193,-424.27742,30.998,-1998.7046437691,-2012.4483458871,-2024.302618406,-1856.1797796171 -gdb_95379,CC1OCC2OCOC12,2.62802,1.75791,1.3062,0.1578,69.15,-0.2465,0.0682,0.3147,1007.6252,0.161254,-460.166382,-460.158653,-460.157709,-460.198869,29.583,-1813.0510860471,-1825.0873361761,-1835.7562441941,-1683.670025409 -gdb_95380,OC1CCC2CCCC12,2.60107,1.54497,1.22841,1.3909,84.29,-0.262,0.0677,0.3297,1129.8607,0.209507,-388.323611,-388.315453,-388.314509,-388.356376,33.079,-2184.3801643061,-2199.7026790681,-2212.743571106,-2028.94367497 -gdb_95381,OC1CCC2CCOC12,2.52166,1.7385,1.33388,2.2953,76.85,-0.2358,0.0655,0.3013,1039.7503,0.185897,-424.243649,-424.23586,-424.234915,-424.275773,31.347,-1997.8700567991,-2011.646389385,-2023.500661904,-1855.146272294 -gdb_95382,OC1CCC2COCC12,2.68,1.57418,1.25965,3.0221,76.83,-0.2363,0.0617,0.298,1072.5068,0.185829,-424.241495,-424.233561,-424.232617,-424.274146,31.367,-1996.5184024131,-2010.203746194,-2022.058646222,-1854.1253151511 -gdb_95383,OC1CCC2OCCC12,2.25268,1.8644,1.30511,1.9264,76.77,-0.2367,0.0649,0.3015,1046.3819,0.185462,-424.246148,-424.238114,-424.237169,-424.279081,31.581,-1999.4382017901,-2013.060794671,-2024.91506719,-1857.2220720661 -gdb_95384,OC1CCC2OCOC12,2.59635,1.79023,1.37025,2.8814,69.59,-0.2429,0.0607,0.3035,986.37,0.161903,-460.169475,-460.161926,-460.160981,-460.201448,29.767,-1814.9919713841,-1827.141173133,-1837.809453642,-1685.2883711201 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-gdb_95397,CN1CCN=C(C1=O)N,2.32796,1.78846,1.05448,2.0191,75.96,-0.2258,-0.025,0.2008,1123.7208,0.14988,-435.320547,-435.311919,-435.310975,-435.353635,32.355,-1736.987582612,-1747.570521897,-1757.64643391,-1614.256862356 -gdb_95398,NC1=NCCC(O)C1=O,2.31687,1.73311,1.03064,1.1483,71.81,-0.2407,-0.0678,0.1729,1113.5708,0.137175,-455.182247,-455.173993,-455.173049,-455.214784,31.962,-1662.474026407,-1672.403101314,-1681.886017322,-1546.135112825 -gdb_95399,CC1=CCCC(O)C1O,2.19974,1.55214,1.03921,2.5787,80.59,-0.2456,0.011,0.2566,1210.1513,0.183313,-424.249139,-424.240116,-424.239172,-424.282303,35.398,-2001.3150812091,-2014.3170676891,-2026.171967717,-1859.2439060641 -gdb_95400,CC1C(O)CCC=C1C,2.07817,1.65014,1.1025,1.5247,87.43,-0.2341,0.0245,0.2587,1214.1752,0.206515,-388.317824,-388.308449,-388.307505,-388.35129,36.944,-2180.748769723,-2195.307606032,-2208.34849807,-2025.752164196 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-gdb_95413,CC1CCN=C(C)OC1,2.98577,1.20672,0.92558,1.8342,84.39,-0.2355,0.0196,0.2551,1338.5556,0.194545,-404.373334,-404.363952,-404.363008,-404.407351,35.429,-2066.977622969,-2080.642886462,-2093.090782495,-1918.704148868 -gdb_95414,CC1OCC=C(C)CO1,3.06447,1.22496,0.9167,1.9584,82.23,-0.2384,0.0183,0.2567,1324.0984,0.181836,-424.233135,-424.223893,-424.222949,-424.267264,34.729,-1991.2724271731,-2004.136989182,-2015.99188921,-1849.806798213 -gdb_95415,CC1CC(=CCO1)C#C,3.18272,1.12218,0.85771,0.7004,87.67,-0.2292,-0.0171,0.2121,1344.9815,0.158378,-385.875268,-385.86642,-385.865476,-385.908575,33.855,-1903.7261365471,-1915.0614591231,-1925.730367141,-1775.3716806331 -gdb_95416,CC1CC(=CCO1)C#N,3.20253,1.12229,0.85922,3.6623,81.19,-0.265,-0.0417,0.2233,1316.018,0.148236,-401.98144,-401.972989,-401.972044,-402.014543,31.644,-1821.7458507511,-1832.4411141471,-1842.516398651,-1699.6407569681 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-gdb_95633,CC1CCOC(=O)C1C,2.25158,1.54787,1.06381,4.3962,78.25,-0.2545,0.0153,0.2698,1195.6437,0.183281,-424.279657,-424.270593,-424.269649,-424.313395,34.304,-2020.4654008711,-2033.4416594821,-2045.2965595101,-1878.754415892 -gdb_95634,CC1CCOC(=O)C1O,2.33981,1.60059,1.07495,3.421,71.58,-0.2576,0.0026,0.2602,1142.3873,0.159805,-460.205787,-460.197015,-460.196071,-460.239568,32.838,-1837.7780781921,-1849.1598364341,-1859.8287444521,-1709.2090142 -gdb_95635,CC1CCOC(=O)N1C,2.1199,1.80128,1.06886,5.1088,76.04,-0.2377,0.0547,0.2923,1156.3026,0.172079,-440.339346,-440.3304,-440.329456,-440.373193,33.231,-1909.3166142281,-1921.477738648,-1932.739642671,-1774.051401697 -gdb_95636,CC1CNCC(=O)C1C,2.14874,1.51163,1.09728,2.5422,81.71,-0.2099,-0.0134,0.1965,1208.5909,0.195329,-404.374817,-404.365497,-404.364553,-404.408639,35.594,-2067.908218816,-2081.6123878671,-2094.0602839,-1919.51238046 -gdb_95637,CC1CNCC(=O)C1O,2.25696,1.51991,1.14292,1.4308,75.31,-0.2114,-0.023,0.1883,1148.1792,0.171825,-440.301116,-440.292055,-440.291111,-440.334727,34.33,-1885.326945158,-1897.4159060431,-1908.677810066,-1749.913640503 -gdb_95638,CC1CNCC(=O)N1C,2.02805,1.79112,1.02955,3.6826,79.49,-0.2139,0.0315,0.2454,1195.7877,0.184543,-420.44226,-420.433151,-420.432207,-420.476079,34.354,-1961.625136959,-1974.5725301561,-1986.427430184,-1819.6047900431 -gdb_95639,CC1COCC(=O)C1C,2.17947,1.54917,1.08075,2.9141,78.1,-0.2292,-0.0202,0.209,1191.3469,0.182309,-424.252534,-424.243312,-424.242368,-424.286356,34.768,-2003.4454742641,-2016.322586453,-2028.177486481,-1861.787200041 -gdb_95640,CC1COCC(=O)C1O,2.29395,1.55872,1.11919,1.8232,71.58,-0.2306,-0.0303,0.2003,1133.0593,0.158899,-460.178181,-460.169236,-460.168292,-460.211793,33.436,-1820.4550647381,-1831.728263923,-1842.397171941,-1691.779951725 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-gdb_95733,OC1COCC(=O)OC1,3.12623,1.26031,0.9578,3.6865,65.01,-0.2569,-0.0029,0.254,1179.56,0.136252,-496.113486,-496.105223,-496.104279,-496.146484,30.826,-1643.5251371341,-1653.44856446,-1662.931480468,-1527.5796716951 -gdb_95734,CC1CCCC(=C1)C#C,2.75652,1.15454,0.85646,0.9526,95.31,-0.2226,-0.0114,0.2112,1389.886,0.182809,-349.955304,-349.946261,-349.945316,-349.988781,35.242,-2090.2826797201,-2103.2733710381,-2115.127643557,-1948.9199622361 -gdb_95735,CC1CCCC(=C1)C#N,2.73888,1.16312,0.85935,4.7423,88.52,-0.2584,-0.035,0.2234,1359.391,0.172736,-366.062452,-366.0538,-366.052856,-366.095752,33.008,-2008.9148427081,-2021.2617097921,-2032.523613815,-1873.8184300981 -gdb_95736,CC1CCNC(=N1)C#N,2.89418,1.22904,0.90047,5.4121,80.64,-0.2406,-0.0326,0.208,1278.7854,0.149126,-398.163122,-398.15432,-398.153376,-398.196748,32.383,-1774.87783105,-1785.352211278,-1795.428123291,-1652.7407343081 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-gdb_95741,CC1OCCC(=C1)C#C,3.03838,1.15389,0.88246,0.6336,88.45,-0.2299,-0.0188,0.2111,1325.0538,0.1586,-385.874513,-385.865704,-385.86476,-385.907855,33.753,-1903.252367252,-1914.612162679,-1925.281070697,-1774.919874153 -gdb_95742,CC1OCCC(=C1)C#N,3.01835,1.16223,0.88563,3.6112,81.82,-0.2654,-0.043,0.2223,1294.5485,0.148477,-401.980622,-401.972205,-401.971261,-402.01377,31.534,-1821.232548389,-1831.949147091,-1842.025059104,-1699.1556925111 -gdb_95743,OC1CCCC(=C1)C#C,2.80795,1.15394,0.85794,1.5081,87.58,-0.2308,-0.0228,0.208,1337.6791,0.159399,-385.879201,-385.870448,-385.869504,-385.912423,33.981,-1906.1941294441,-1917.589065375,-1928.257973393,-1777.7863352651 -gdb_95744,OC1CCCC(=C1)C#N,2.82025,1.15967,0.86099,3.8953,80.87,-0.2659,-0.0421,0.2238,1307.7609,0.149015,-401.983878,-401.97541,-401.974466,-402.017057,31.917,-1823.2757176931,-1833.960313436,-1844.036225449,-1701.2183145941 -gdb_95745,OC1CNCC(=C1)C#N,2.89958,1.16692,0.87105,3.9815,77.65,-0.2405,-0.0453,0.1952,1276.758,0.137708,-418.019378,-418.010965,-418.01002,-418.052529,31.4,-1696.9481158491,-1706.7780443341,-1716.260332833,-1581.250516465 -gdb_95746,OC1COCC(=C1)C#C,3.00397,1.16778,0.8794,1.5002,80.61,-0.2371,-0.0258,0.2112,1278.5414,0.135089,-421.791509,-421.782839,-421.781895,-421.824772,32.617,-1714.8333773671,-1724.5026635481,-1733.985579556,-1599.566249157 -gdb_95747,OC1COCC(=C1)C#N,2.98109,1.17604,0.88193,3.5428,74.15,-0.2717,-0.0501,0.2216,1249.2952,0.124893,-437.896292,-437.888003,-437.887059,-437.929368,30.456,-1631.9814815701,-1641.000668427,-1649.89058843,-1522.974383144 -gdb_95748,CC1(C)CC(O)CCO1,2.43042,1.29928,1.07611,1.6466,81.7,-0.2466,0.077,0.3236,1254.4302,0.205282,-425.445173,-425.435626,-425.434682,-425.478577,37.714,-2123.9855606011,-2138.4358378531,-2151.4767298911,-1968.694025844 -gdb_95749,CC1(C)CCCC(O)C1,2.28728,1.28103,1.03954,1.4428,88.25,-0.2573,0.0738,0.3312,1315.272,0.229475,-389.522485,-389.512754,-389.51181,-389.555965,39.032,-2308.8327692581,-2324.9453178511,-2339.172201899,-2140.4739870851 -gdb_95750,CC1(C)COCC(O)C1,2.39178,1.30904,1.07473,0.3677,81.32,-0.2412,0.0709,0.3121,1253.1677,0.205637,-425.440066,-425.430564,-425.42962,-425.473416,37.432,-2120.7808721381,-2135.259387295,-2148.3002793331,-1965.455451895 -gdb_95751,CC1(O)CCCC(O)C1,2.36652,1.3163,1.05435,1.9647,81.4,-0.2541,0.0638,0.318,1260.3636,0.205805,-425.454197,-425.444694,-425.44375,-425.487493,37.935,-2129.6482018171,-2144.1260894651,-2157.166981503,-1974.2888960881 -gdb_95752,CC1(O)COCC(O)C1,2.49097,1.33941,1.08485,1.3745,74.24,-0.2462,0.0654,0.3117,1199.5317,0.18228,-461.370874,-461.361732,-461.360788,-461.403955,36.023,-1941.0290365611,-1953.9557219611,-1965.8106219891,-1798.649754497 -gdb_95753,CC1CC(C)(C)CCO1,2.41863,1.27434,1.06107,1.1687,88.89,-0.2412,0.0765,0.3177,1313.6521,0.228916,-389.519133,-389.509391,-389.508447,-389.552657,38.739,-2306.7293590901,-2322.8350050841,-2337.061889132,-2138.3981873131 -gdb_95754,CC1CC(C)(C)OCO1,2.5724,1.29686,1.10143,1.8242,81.78,-0.2564,0.0799,0.3363,1252.5027,0.205095,-425.448378,-425.438896,-425.437952,-425.481757,37.19,-2125.9967269461,-2140.4877922831,-2153.528684321,-1970.6895044641 -gdb_95755,CC1CC(C)(O)CCO1,2.45791,1.28724,1.06652,1.7995,81.86,-0.2476,0.0715,0.3191,1263.7103,0.205184,-425.448041,-425.438521,-425.437577,-425.481417,37.657,-2125.7852564131,-2140.252476408,-2153.293368446,-1970.4761514041 -gdb_95756,CC1CCCC(C)(C)C1,2.25883,1.26981,1.03169,0.1056,95.49,-0.2842,0.0758,0.36,1372.3077,0.252975,-353.597713,-353.587755,-353.586811,-353.63135,40.202,-2492.372249159,-2510.1200862061,-2525.532962264,-2310.9970477991 -gdb_95757,CC1CCCC(C)(C)O1,2.22759,1.40375,1.10603,1.1166,88.94,-0.2392,0.0793,0.3185,1282.488,0.228665,-389.524799,-389.515003,-389.514058,-389.558373,39.007,-2310.284825084,-2326.3565855921,-2340.582842131,-2141.9850287571 -gdb_95758,CC1CCCC(C)(O)C1,2.29171,1.28276,1.03732,1.4149,88.35,-0.256,0.0718,0.3278,1322.2771,0.229317,-389.526918,-389.517184,-389.516239,-389.560395,39.117,-2311.6145166551,-2327.7251827211,-2341.95143926,-2143.2538519551 -gdb_95759,CC1CCOC(C)(C)C1,2.40135,1.28688,1.06781,1.2023,88.88,-0.2409,0.0796,0.3206,1311.642,0.228828,-389.520867,-389.511096,-389.510152,-389.554419,38.881,-2307.8174596961,-2323.9049079291,-2338.131791977,-2139.503858171 -gdb_95760,CC1CCOC(C)(C)O1,2.36821,1.426,1.14938,1.5103,81.96,-0.2522,0.0844,0.3366,1220.8617,0.204517,-425.452082,-425.442479,-425.441535,-425.485581,37.587,-2128.3210202821,-2142.73615703,-2155.777049068,-1973.0890988801 -gdb_95761,CC1COCC(C)(C)C1,2.36525,1.29687,1.06651,1.2422,88.55,-0.2411,0.0769,0.318,1309.4906,0.229069,-389.516825,-389.507049,-389.506105,-389.550409,38.643,-2305.281068318,-2321.365379006,-2335.592263054,-2136.987547081 -gdb_95762,CC1COCC(C)(C)O1,2.32534,1.43139,1.14138,0.2353,82.06,-0.2304,0.0852,0.3156,1222.8162,0.204738,-425.442263,-425.43266,-425.431716,-425.475768,37.429,-2122.1595094111,-2136.574646159,-2149.615538197,-1966.931353063 -gdb_95763,CC1COCC(C)(O)C1,2.39846,1.3092,1.07134,0.5675,81.41,-0.2384,0.0712,0.3096,1260.8937,0.205425,-425.444762,-425.435211,-425.434267,-425.478201,37.541,-2123.7276544021,-2138.175421618,-2151.216313656,-1968.45808246 -gdb_95764,CC1OCCC(C)(C)O1,2.38595,1.40816,1.13954,1.6328,81.92,-0.255,0.0798,0.3348,1224.4835,0.204832,-425.451659,-425.442128,-425.441184,-425.485072,37.359,-2128.0555839751,-2142.5159013711,-2155.556793409,-1972.769696799 -gdb_95765,CC1=C(C)C(O)CCC1,1.95383,1.63966,0.96336,1.6527,89.06,-0.2248,0.0247,0.2496,1298.4008,0.205729,-388.320345,-388.310447,-388.309503,-388.354888,37.555,-2182.330719912,-2196.5613690141,-2209.602261052,-2028.0099415781 -gdb_95766,CC1=C(C)C(O)COC1,2.00428,1.69674,0.97999,0.3678,82.32,-0.2271,0.0216,0.2487,1242.8404,0.181513,-424.235321,-424.225565,-424.224621,-424.269726,36.161,-1992.6441618471,-2005.1861842301,-2017.0410842581,-1851.351725371 -gdb_95767,CC1CCCC(C)=C1C,1.92296,1.62427,0.96044,0.0598,96.46,-0.216,0.0349,0.2509,1348.3253,0.229411,-352.393165,-352.383178,-352.382234,-352.42745,38.658,-2364.3591581411,-2380.3116919391,-2394.538575987,-2196.7615443851 -gdb_95768,CC1COCC(C)=C1C,1.96939,1.66856,0.97577,1.4063,89.31,-0.224,0.0284,0.2524,1293.8343,0.205242,-388.31082,-388.300951,-388.300007,-388.345176,37.214,-2176.353696687,-2190.60254355,-2203.643435588,-2021.91557417 -gdb_95769,CC1OCCC(C)=C1C,2.01817,1.65133,0.9975,1.2757,89.77,-0.2236,0.0291,0.2527,1282.1675,0.205093,-388.315368,-388.305535,-388.30459,-388.349604,37.287,-2179.207607619,-2193.479044806,-2206.519309335,-2024.694184022 -gdb_95770,CC1=CCC(O)CCC1,2.88442,1.12823,0.87536,1.2592,88.15,-0.2269,0.0249,0.2518,1393.4008,0.206694,-388.312051,-388.302709,-388.301764,-388.345714,36.513,-2177.126160266,-2191.7057043721,-2204.745968901,-2022.253174012 -gdb_95771,CC1=CCC(O)COC1,2.56163,1.34707,1.07425,2.283,80.91,-0.2366,0.0138,0.2504,1218.5312,0.183142,-424.229318,-424.220305,-424.21936,-424.263408,34.501,-1988.87722532,-2001.8854868901,-2013.739759409,-1847.3871235091 -gdb_95772,CC1=NCC(O)CCO1,3.19525,1.1851,0.91626,1.0867,77.38,-0.2381,0.0148,0.2529,1290.1831,0.170949,-440.297836,-440.288723,-440.287779,-440.331688,34.19,-1883.2687156381,-1895.325046055,-1906.586950078,-1748.006640652 -gdb_95773,CC1CC=C(C)CCO1,3.05583,1.14317,0.88827,0.9816,89.14,-0.2231,0.0249,0.248,1395.0623,0.205775,-388.308827,-388.299335,-388.298391,-388.342918,36.416,-2175.1030712501,-2189.5884890061,-2202.629381044,-2020.4986588481 -gdb_95774,CC1CCCC(C)=CC1,2.83949,1.12027,0.87104,0.2991,95.56,-0.2224,0.0298,0.2522,1454.7334,0.230104,-352.386184,-352.376553,-352.375609,-352.420101,37.759,-2359.9785178121,-2376.1544448141,-2390.381328862,-2192.149980744 -gdb_95775,CC1CCOC(C)=NC1,3.14199,1.17671,0.91171,1.7948,84.75,-0.2341,0.0198,0.2539,1350.2712,0.194464,-404.373181,-404.363779,-404.362835,-404.407292,35.429,-2066.8816140921,-2080.5343274051,-2092.982223438,-1918.667125837 -gdb_95776,CC1CN=C(C)OCO1,3.38591,1.20681,0.93814,1.133,77.84,-0.2381,0.0162,0.2543,1286.0259,0.170694,-440.303093,-440.294003,-440.293059,-440.336901,33.771,-1886.567530451,-1898.638293575,-1909.900197598,-1751.277845069 -gdb_95777,CC1COCC(C)=CC1,2.98879,1.15102,0.88845,1.0909,88.73,-0.2293,0.0185,0.2479,1396.4655,0.206109,-388.301886,-388.292426,-388.291482,-388.335972,36.211,-2170.7475312811,-2185.253029325,-2198.293921363,-2016.139981334 -gdb_95778,CC1CCCC(C)C1=O,2.13221,1.57421,0.98121,2.7222,85.55,-0.233,-0.0085,0.2245,1285.0802,0.206271,-388.346141,-388.336668,-388.335724,-388.380098,36.257,-2198.5179420761,-2213.0152825031,-2226.056174541,-2043.829443468 -gdb_95779,CC1CCCC(O)C1=O,2.16275,1.60968,0.99592,3.0751,78.39,-0.2552,-0.0236,0.2316,1224.4196,0.183265,-424.27485,-424.265957,-424.265013,-424.308153,34.426,-2017.4489651081,-2030.5325277581,-2042.3874277861,-1875.4650137141 -gdb_95780,CC1CCCN(C)C1=O,2.11163,1.69103,1.00101,3.5099,83.63,-0.2318,0.0311,0.2629,1243.2376,0.195703,-404.406996,-404.397663,-404.396719,-404.441121,34.97,-2088.100830927,-2101.7968423611,-2114.244738394,-1939.8951277981 -gdb_95781,CC1CCNC(C)C1=O,2.18713,1.60495,0.9914,3.0488,82.65,-0.2209,-0.0109,0.2101,1253.5267,0.194884,-404.383099,-404.373771,-404.372827,-404.416942,35.571,-2073.1052483541,-2086.804397333,-2099.252293366,-1924.722587687 -gdb_95782,CC1CCOC(C)C1=O,2.23089,1.61215,1.00156,2.6137,79.01,-0.2287,-0.0192,0.2095,1228.5491,0.182026,-424.262427,-424.253159,-424.252215,-424.296367,34.822,-2009.6534208011,-2022.501667576,-2034.356567604,-1868.06919264 -gdb_95783,CC1COCC(C)C1=O,2.1841,1.62382,1.00178,1.3636,78.59,-0.2409,-0.0162,0.2247,1226.8646,0.182448,-424.26292,-424.253652,-424.252708,-424.29681,34.675,-2009.9627827381,-2022.811029513,-2034.665929541,-1868.347179127 -gdb_95784,CC1COCC(O)C1=O,2.22582,1.65762,1.02155,2.2203,71.54,-0.2611,-0.031,0.23,1164.6855,0.159369,-460.190086,-460.18141,-460.180466,-460.22327,32.872,-1827.9255593831,-1839.3675584891,-1850.0364665071,-1698.981872518 -gdb_95785,CC1NCCC(O)C1=O,2.22745,1.63731,1.00887,3.4063,75.48,-0.2331,-0.0258,0.2073,1191.908,0.171707,-440.310966,-440.302171,-440.301227,-440.344192,33.861,-1891.5079088081,-1903.763787087,-1915.02569111,-1755.8530131881 -gdb_95786,CC1NCCN(C)C1=O,2.17858,1.71378,1.02449,3.5789,80.72,-0.2264,0.0314,0.2578,1206.0553,0.184368,-420.445588,-420.436421,-420.435477,-420.479464,34.272,-1963.713486911,-1976.624484586,-1988.479384614,-1821.728908008 -gdb_95787,CC1OCCC(O)C1=O,2.27716,1.6432,1.02008,2.2785,71.97,-0.246,-0.0342,0.2118,1166.5816,0.15889,-460.189784,-460.18107,-460.180126,-460.223039,33.076,-1827.7360516651,-1839.154205429,-1849.823113447,-1698.8369179391 -gdb_95788,CC1OCCN(C)C1=O,2.21297,1.72008,1.04443,3.2518,76.9,-0.2332,0.0265,0.2597,1177.5824,0.171484,-440.325672,-440.316553,-440.315609,-440.359602,33.562,-1900.736056162,-1912.788621525,-1924.050525548,-1765.5229268781 -gdb_95789,CC1OCOC(C)C1=O,2.28765,1.66835,1.03451,1.8516,71.79,-0.2339,-0.0313,0.2026,1168.0852,0.157958,-460.185262,-460.176219,-460.175275,-460.21937,33.242,-1824.8984559671,-1836.11015927,-1846.7790672881,-1696.5345874181 -gdb_95790,CN1CCCC(O)C1=O,2.16332,1.72472,1.01059,4.1193,76.21,-0.2423,0.0182,0.2605,1185.8571,0.172657,-440.335491,-440.326705,-440.325761,-440.368928,33.177,-1906.897567033,-1919.1590928931,-1930.420996916,-1771.375075812 -gdb_95791,CN1CCCN(C1=O)C,2.2166,1.75004,1.02428,3.7901,81.38,-0.2196,0.0591,0.2786,1201.1294,0.184278,-420.459723,-420.450275,-420.44933,-420.494121,34.11,-1972.583326626,-1985.317994272,-1997.172266791,-1830.926307421 -gdb_95792,OC1CCCC(O)C1=O,2.19623,1.6414,1.00969,1.9842,71.35,-0.2707,-0.0377,0.233,1165.5113,0.159791,-460.201322,-460.192826,-460.191882,-460.234176,33.028,-1834.9762505071,-1846.5312012331,-1857.2001092511,-1705.825485672 -gdb_95793,OC1CNCC(O)C1=O,2.22837,1.66624,1.02668,1.7967,68.46,-0.2357,-0.0391,0.1966,1131.8821,0.148657,-476.238614,-476.230243,-476.229299,-476.271307,32.45,-1709.773144791,-1720.517353889,-1730.5932659021,-1586.898724974 -gdb_95794,OC1COCC(O)C1=O,2.26537,1.68956,1.03905,0.5749,64.64,-0.2675,-0.0448,0.2227,1105.056,0.136018,-496.115184,-496.106962,-496.106018,-496.147807,31.395,-1644.5906474161,-1654.539802611,-1664.022718619,-1528.409866102 -gdb_95795,CC1C(O)CCCC1O,2.03548,1.66451,1.29038,3.066,80.64,-0.2448,0.054,0.2988,1134.6958,0.207257,-425.453184,-425.444042,-425.443098,-425.486141,36.635,-2129.0125352001,-2143.7169535971,-2156.757845635,-1973.44050392 -gdb_95796,CC1C(O)COCC1O,2.13412,1.68451,1.32819,2.4254,73.6,-0.2467,0.0657,0.3123,1078.1394,0.18344,-461.368329,-461.359407,-461.358463,-461.4013,34.817,-1939.4320261561,-1952.496763536,-1964.351663564,-1796.9837181021 -gdb_95797,CC1CCCC(C)C1C,2.0932,1.4144,1.01735,0.1119,95.17,-0.2825,0.076,0.3585,1354.6755,0.253546,-353.593575,-353.583588,-353.582643,-353.627394,39.832,-2489.775616917,-2507.5052562031,-2522.917504752,-2308.514622195 -gdb_95798,CC1CCCC(C)C1O,2.15691,1.45493,1.03669,1.584,88.22,-0.2564,0.061,0.3174,1298.2479,0.229704,-389.524236,-389.514363,-389.513419,-389.558019,38.786,-2309.931537517,-2325.9549798321,-2340.18186388,-2141.7628905711 -gdb_95799,CC1CCCC(O)C1C,2.12271,1.44438,1.02967,1.4217,88,-0.2579,0.0729,0.3307,1294.8608,0.230112,-389.520595,-389.510849,-389.509905,-389.554207,38.623,-2307.6467772481,-2323.7499132061,-2337.976797254,-2139.3708262631 -gdb_95800,CC1CCCC(O)C1O,2.22413,1.49073,1.05659,2.1573,81.16,-0.2544,0.0673,0.3217,1233.1439,0.206988,-425.45384,-425.444535,-425.44359,-425.487071,36.92,-2129.4241811041,-2144.0263155341,-2157.066580063,-1974.0240872901 -gdb_95801,CC1CCOC(C)C1C,2.24074,1.43751,1.05302,1.1605,88.64,-0.2416,0.0792,0.3208,1288.9104,0.229469,-389.516773,-389.506991,-389.506047,-389.550524,38.312,-2305.2484378501,-2321.3289834841,-2335.555867532,-2137.059710616 -gdb_95802,CC1CCOC(C)C1O,2.34277,1.46955,1.08455,1.7074,81.63,-0.246,0.0764,0.3224,1228.3661,0.206335,-425.448006,-425.438663,-425.437719,-425.481315,36.71,-2125.7632935981,-2140.3415826861,-2153.3824747241,-1970.412145486 -gdb_95803,CC1COCC(C)C1C,2.15327,1.46023,1.03291,1.3466,88.07,-0.2382,0.0739,0.3121,1297.8676,0.229669,-389.510647,-389.500861,-389.499917,-389.544376,38.302,-2301.4043177161,-2317.482353314,-2331.709237362,-2133.201785284 -gdb_95804,CC1COCC(C)C1O,2.25085,1.49706,1.06226,2.071,81.37,-0.2361,0.0599,0.296,1237.5321,0.206102,-425.441691,-425.432108,-425.431164,-425.475281,37.079,-2121.8005742631,-2136.2282611911,-2149.269153229,-1966.62575618 -gdb_95805,CC1COCC(O)C1C,2.18142,1.49113,1.04692,0.3565,80.91,-0.2392,0.0668,0.3061,1238.5697,0.206238,-425.436034,-425.426491,-425.425546,-425.469555,37.099,-2118.2507558501,-2132.703543138,-2145.743807667,-1963.032639646 -gdb_95806,CC1COCC(O)C1O,2.28958,1.53689,1.07838,1.4835,74.1,-0.2406,0.0572,0.2978,1175.9963,0.183085,-461.368925,-461.35982,-461.358875,-461.402054,35.421,-1939.8060215201,-1952.7559247531,-1964.6101972721,-1797.4568598881 -gdb_95807,CC1OCCC(O)C1C,2.27415,1.46726,1.06768,1.6744,81.55,-0.2475,0.0746,0.3221,1228.5644,0.206121,-425.443059,-425.433585,-425.432641,-425.476473,37.038,-2122.6590065751,-2137.155091984,-2150.195984022,-1967.373746908 -gdb_95808,CC1OCCC(O)C1O,2.3559,1.5247,1.08182,2.8518,74.78,-0.2494,0.0652,0.3146,1174.4896,0.182794,-461.372428,-461.363361,-461.362416,-461.405514,35.401,-1942.0041855471,-1954.9779341221,-1966.832206641,-1799.628041028 -gdb_95809,CC1OCOC(C)C1C,2.38878,1.47056,1.08859,1.6728,81.6,-0.2541,0.0827,0.3368,1224.8969,0.205751,-425.445678,-425.436213,-425.435269,-425.479196,36.574,-2124.302452646,-2138.8041856361,-2151.845077674,-1969.0824539151 -gdb_95810,CC1OCOC(C)C1O,2.48962,1.50655,1.11615,1.7912,74.65,-0.2488,0.0826,0.3313,1167.6677,0.182284,-461.376526,-461.367367,-461.366423,-461.409759,35.207,-1944.5757174291,-1957.491735176,-1969.346635204,-1802.2918167331 -gdb_95811,OC1CCCC(O)C1O,2.24943,1.51859,1.0657,3.1904,73.64,-0.2532,0.0604,0.3136,1176.9152,0.183691,-461.380931,-461.371953,-461.371008,-461.413899,35.591,-1947.3398945741,-1960.3694914501,-1972.2237639691,-1804.8897039931 -gdb_95812,OC1COCC(O)C1O,2.31533,1.56829,1.08954,2.9155,66.62,-0.2414,0.0483,0.2896,1119.5402,0.159846,-497.294947,-497.286204,-497.28526,-497.32776,34.016,-1757.0509278691,-1768.450256363,-1779.119164381,-1627.6184114931 -gdb_95813,CC1CCCC(C)C=C1,2.15485,1.38398,1.13981,0.1859,94.47,-0.2349,0.0301,0.265,1275.51,0.231026,-352.376162,-352.36673,-352.365786,-352.410007,37.247,-2353.6896226141,-2369.9904239071,-2384.217307955,-2185.8159048981 -gdb_95814,CC1CCCC(O)C=C1,2.82132,1.14704,0.87241,1.3549,87.45,-0.2375,0.0166,0.2541,1392.7272,0.206707,-388.305252,-388.296035,-388.295091,-388.338793,36.403,-2172.8597265751,-2187.5177093061,-2200.558601344,-2017.9101842231 -gdb_95815,CC1CCOC(C)C=C1,2.44472,1.3283,1.0974,1.1654,88.27,-0.2367,0.0258,0.2625,1255.4801,0.206598,-388.297121,-388.287856,-388.286911,-388.330943,35.964,-2167.7574508961,-2182.385313195,-2195.425577724,-2012.984238573 -gdb_95816,CC1COCC(C)C=C1,2.24344,1.44607,1.2048,0.9741,87.86,-0.2354,0.024,0.2593,1201.2198,0.206849,-388.298211,-388.288981,-388.288037,-388.331863,35.669,-2168.441435706,-2183.09126082,-2196.132152858,-2013.561546853 -gdb_95817,CC1COCC(O)C=C1,2.31034,1.45691,1.20872,2.1562,80.4,-0.2474,0.0104,0.2578,1152.716,0.183478,-424.223056,-424.214072,-424.213128,-424.256766,34.365,-1984.9477639621,-1997.974223293,-2009.829123321,-1843.2192087311 -gdb_95818,CC1OCCC(O)C=C1,3.06485,1.17129,0.8968,1.8659,80.7,-0.2415,0.0059,0.2474,1326.4364,0.182375,-424.224516,-424.215491,-424.214547,-424.2582,34.991,-1985.8639271021,-1998.8646585641,-2010.719558592,-1844.1190566371 -gdb_95819,CC1OCOC(C)C=C1,2.73262,1.31081,1.08517,2.187,81.43,-0.2428,0.0178,0.2605,1219.7233,0.182664,-424.22521,-424.216237,-424.215292,-424.258759,34.395,-1986.2994183481,-1999.332780278,-2011.187052797,-1844.469834168 -gdb_95820,OC1CCCC(O)C=C1,2.86718,1.15376,0.87831,1.8501,79.93,-0.2425,0.0098,0.2523,1330.8488,0.183147,-424.229298,-424.220368,-424.219424,-424.262521,35.208,-1988.86467514,-2001.925019957,-2013.779919985,-1846.8305230261 -gdb_95821,OC1COCC(O)C=C1,2.15165,1.73393,1.45406,2.7797,71.81,-0.2532,-0.0083,0.2449,1009.8599,0.160924,-460.147594,-460.139421,-460.138477,-460.179859,32.253,-1801.2614469551,-1813.0190830881,-1823.6879911061,-1671.741079319 -gdb_95822,CC1CCC(C)COC1,2.7791,1.1367,0.87092,1.2091,89.08,-0.2409,0.0811,0.322,1443.1814,0.23023,-389.504591,-389.494896,-389.493951,-389.538974,37.526,-2297.6041232121,-2313.7392621291,-2327.965518668,-2129.8119816661 -gdb_95823,CC1CCC(C)OCO1,3.0266,1.17387,0.91422,1.8434,82.41,-0.2499,0.0819,0.3318,1360.4851,0.206304,-425.440207,-425.430866,-425.429922,-425.474106,35.899,-2120.8693509071,-2135.4488950131,-2148.489787051,-1965.8884331051 -gdb_95824,CC1CCC(O)CCO1,2.84153,1.14256,0.88123,1.2413,82.03,-0.2441,0.0747,0.3188,1376.8841,0.206419,-425.433826,-425.424384,-425.42344,-425.467843,36.461,-2116.8652159781,-2131.381381675,-2144.4222737131,-1961.9583442381 -gdb_95825,CC1CCC(O)COC1,2.82089,1.14343,0.87431,0.6109,81.69,-0.2411,0.0737,0.3148,1383.53,0.206814,-425.429101,-425.419696,-425.418752,-425.463279,36.257,-2113.9002359531,-2128.4396194831,-2141.480511521,-1959.0943931621 -gdb_95826,CC1CCCC(C)CC1,2.608,1.11254,0.85308,0.0764,95.86,-0.2944,0.0813,0.3757,1504.9344,0.254258,-353.5862,-353.576351,-353.575407,-353.620322,38.99,-2485.1477380421,-2502.9639735701,-2518.376849628,-2304.076878547 -gdb_95827,CC1CCCC(C)OC1,2.66507,1.19315,0.89892,1.1373,89.43,-0.2396,0.0838,0.3234,1414.971,0.230034,-389.511287,-389.501651,-389.500707,-389.545169,37.652,-2301.805923476,-2317.9780854241,-2332.204969472,-2133.6993999211 -gdb_95828,CC1CCCC(O)CC1,2.65192,1.11889,0.85517,1.4509,88.54,-0.2576,0.077,0.3346,1445.5524,0.230802,-389.511951,-389.502366,-389.501421,-389.545879,37.77,-2302.2225894521,-2318.4267543591,-2332.653010898,-2134.1449313111 -gdb_95829,CC1CCCC(O)CO1,2.64172,1.20747,0.93399,0.7135,81.63,-0.2395,0.0758,0.3153,1336.6642,0.206586,-425.435298,-425.42597,-425.425026,-425.468932,36.443,-2117.7889092261,-2132.3766109491,-2145.417502987,-1962.6417015391 -gdb_95830,CC1CCOC(C)CC1,2.79575,1.13699,0.8796,1.1334,89.33,-0.2412,0.0821,0.3233,1435.5473,0.229925,-389.509,-389.499306,-389.498362,-389.543168,37.664,-2300.3708103931,-2316.5065768191,-2330.733460867,-2132.443754412 -gdb_95831,CC1CCOC(C)CO1,2.75549,1.23066,0.96795,0.7507,82.45,-0.2365,0.0832,0.3197,1323.3493,0.205772,-425.432303,-425.422883,-425.421939,-425.466137,36.304,-2115.9095197711,-2130.4394906661,-2143.4803827041,-1960.887813884 -gdb_95832,CC1CCOC(C)OC1,2.8758,1.21431,0.92343,2.0017,82.5,-0.2474,0.0825,0.3299,1350.2118,0.206072,-425.439327,-425.429938,-425.428994,-425.473139,36.056,-2120.3171429871,-2134.866566661,-2147.907458699,-1965.281631902 -gdb_95833,CC1COCC(C)OC1,2.82423,1.21885,0.91946,0.7837,82.6,-0.2387,0.0831,0.3218,1354.2588,0.205996,-425.428513,-425.419033,-425.418089,-425.46256,36.186,-2113.5312606611,-2128.0235810161,-2141.064473054,-1958.643214191 -gdb_95834,CC1COCC(O)CO1,2.77225,1.24158,0.95832,1.0975,74.86,-0.2475,0.063,0.3105,1275.8706,0.182531,-461.349535,-461.340351,-461.339407,-461.383224,34.957,-1927.6386220101,-1940.538952032,-1952.39385206,-1785.640865418 -gdb_95835,CC1OCCC(O)CO1,2.8432,1.24371,0.98074,0.8814,75.1,-0.2455,0.0715,0.317,1259.5096,0.182557,-461.366142,-461.35708,-461.356136,-461.399533,34.897,-1938.0596639731,-1951.036550093,-1962.891450121,-1795.8749096991 -gdb_95836,OC1CCC(O)COC1,2.85426,1.15314,0.87883,1.3601,74.46,-0.2438,0.0682,0.3121,1323.4023,0.183298,-461.353347,-461.344218,-461.343274,-461.387271,35.04,-1930.0306863181,-1942.9655293351,-1954.8204293631,-1788.180394341 -gdb_95837,OC1CCCC(O)CC1,2.69838,1.1227,0.85561,2.6672,81.25,-0.2594,0.0712,0.3306,1387.9374,0.20726,-425.437241,-425.427904,-425.42696,-425.471045,36.569,-2119.008159213,-2133.5902133551,-2146.631105393,-1963.9676280561 -gdb_95838,CC1CC(CCO1)C#C,2.43208,1.31424,1.08447,0.8426,83.92,-0.2413,0.0512,0.2925,1228.123,0.182634,-387.075477,-387.066506,-387.065562,-387.108768,34.999,-2029.016466014,-2042.0517104711,-2053.906610499,-1887.2810081841 -gdb_95839,CC1CC(CCO1)C#N,2.45656,1.32189,1.08706,3.1646,78.82,-0.2588,0.0327,0.2915,1201.58,0.172359,-403.184186,-403.175564,-403.17462,-403.217338,32.924,-1948.6281705511,-1960.9932353961,-1972.255139419,-1813.1828629371 -gdb_95840,CC1CC(OCO1)C#C,2.59185,1.32837,1.10749,1.7458,76.57,-0.2564,0.0326,0.289,1176.0501,0.158878,-422.997334,-422.988673,-422.987729,-423.030412,33.266,-1843.6477973781,-1855.099836628,-1865.7687446461,-1714.893618231 -gdb_95841,CC1CC(OCO1)C#N,2.61617,1.33667,1.11188,2.8921,71.6,-0.2784,0.0128,0.2912,1149.4064,0.148484,-439.103789,-439.095454,-439.094509,-439.136737,31.295,-1761.8450966291,-1772.6125235601,-1782.6878080641,-1639.386715279 -gdb_95842,CC1CCCC(C1)C#C,2.25101,1.31101,1.062,0.5279,90.62,-0.2564,0.0565,0.313,1284.2121,0.206669,-351.154864,-351.145654,-351.14471,-351.1883,36.485,-2215.165755846,-2229.8287586491,-2242.869650687,-2060.4063487211 -gdb_95843,CC1CCCC(C1)C#N,2.27013,1.32089,1.06716,3.869,85.39,-0.3035,0.0388,0.3424,1256.216,0.196515,-367.264392,-367.255548,-367.254603,-367.297678,34.355,-2135.291390254,-2149.2948810981,-2161.742149622,-1986.8152307461 -gdb_95844,CC1CCCC(N1)C#N,2.30306,1.36476,1.091,4.4536,82.1,-0.2365,0.0297,0.2662,1219.1892,0.184921,-383.300567,-383.291817,-383.290873,-383.333764,33.916,-2009.3873569851,-2022.5606534221,-2034.41555345,-1867.2327231431 -gdb_95845,CC1CCCC(O1)C#C,2.27458,1.41389,1.115,1.2324,83.9,-0.2516,0.0405,0.2921,1209.9414,0.182513,-387.074985,-387.066005,-387.065061,-387.108252,35.062,-2028.7077315861,-2041.7373284621,-2053.59222849,-1886.9572135401 -gdb_95846,CC1CCCC(O1)C#N,2.28966,1.4262,1.12184,3.5796,78.79,-0.2723,0.0215,0.2939,1182.3568,0.172132,-403.182675,-403.174013,-403.173069,-403.215845,33.09,-1947.6800044521,-1960.0199689371,-1971.28187296,-1812.2459920001 -gdb_95847,CC1CCNC(C1)C#N,2.36308,1.32389,1.08286,3.0631,82.27,-0.2462,0.0332,0.2794,1225.7808,0.185309,-383.302063,-383.29333,-383.292385,-383.335246,33.735,-2010.326110449,-2023.5100745391,-2035.364347058,-1868.162691481 -gdb_95848,CC1CCOC(C1)C#C,2.38581,1.32493,1.08664,1.3606,83.68,-0.2538,0.0395,0.2932,1230.0284,0.182762,-387.070954,-387.062025,-387.06108,-387.10418,34.884,-2026.178242807,-2039.2398426421,-2051.094115161,-1884.401996892 -gdb_95849,CC1CCOC(C1)C#N,2.40692,1.33399,1.09188,3.616,78.57,-0.2751,0.0202,0.2953,1202.8257,0.172368,-403.178501,-403.16988,-403.168936,-403.211628,32.932,-1945.060781886,-1957.42647424,-1968.688378263,-1809.599786547 -gdb_95850,CC1CCOC(O1)C#C,2.41462,1.43698,1.14831,1.9073,76.59,-0.2595,0.0364,0.2959,1152.3957,0.158756,-422.996341,-422.987689,-422.986745,-423.029336,33.344,-1843.024680941,-1854.482367772,-1865.15127579,-1714.218418547 -gdb_95851,CC1CCOC(O1)C#N,2.43011,1.44928,1.15748,3.5023,71.63,-0.2854,0.018,0.3034,1124.8192,0.148345,-439.10261,-439.094262,-439.093317,-439.135491,31.435,-1761.1052635181,-1771.864532832,-1781.9398173361,-1638.604839065 -gdb_95852,CC1CNCC(N1)C#N,2.36769,1.37608,1.10941,3.7424,78.88,-0.2136,0.0266,0.2402,1187.0696,0.173707,-399.337645,-399.329004,-399.32806,-399.370765,33.253,-1884.049964343,-1896.4024790081,-1907.664383031,-1748.224386275 -gdb_95853,CC1CNCC(O1)C#N,2.35654,1.43455,1.13859,2.7371,75.54,-0.2295,0.0175,0.247,1151.8679,0.16088,-419.219222,-419.21066,-419.209715,-419.252335,32.447,-1822.009404531,-1833.5229396631,-1844.191220172,-1692.9169980331 -gdb_95854,CC1COCC(C1)C#C,2.3664,1.32888,1.07793,1.4917,83.95,-0.2435,0.0547,0.2982,1234.6032,0.182733,-387.070761,-387.06178,-387.060836,-387.104103,34.858,-2026.0571335701,-2039.086102937,-2050.941002965,-1884.353678699 -gdb_95855,CC1COCC(C1)C#N,2.38904,1.33793,1.08277,4.4925,78.81,-0.264,0.0362,0.3002,1206.9748,0.172549,-403.179448,-403.170839,-403.169894,-403.212614,32.745,-1945.655032909,-1958.028255371,-1969.289531885,-1810.218510421 -gdb_95856,CC1COCC(N1)C#N,2.4182,1.38368,1.10664,4.8637,75.65,-0.235,0.0265,0.2615,1170.5446,0.160873,-419.214587,-419.206065,-419.205121,-419.247672,32.314,-1819.1009003161,-1830.6395358081,-1841.308443826,-1689.9909235661 -gdb_95857,CC1COCC(O1)C#C,2.3813,1.43453,1.13073,0.3474,77.28,-0.24,0.0368,0.2768,1161.7528,0.158492,-422.988959,-422.980201,-422.979257,-423.022138,33.46,-1838.3924095031,-1849.7835803801,-1860.452488398,-1709.701608765 -gdb_95858,CC1COCC(O1)C#N,2.39923,1.44674,1.13793,3.77,72.26,-0.2595,0.0168,0.2763,1134.1954,0.148112,-439.09565,-439.087221,-439.086277,-439.128696,31.487,-1756.7378008781,-1767.446241963,-1777.522153976,-1634.34091541 -gdb_95859,CC1OCCC(O1)C#C,2.46819,1.41384,1.13717,1.4624,76.83,-0.2556,0.0335,0.2891,1155.6056,0.158694,-423.000584,-422.991903,-422.990959,-423.033641,33.394,-1845.6872016281,-1857.126690698,-1867.795598716,-1716.9198447921 -gdb_95860,CC1OCCC(O1)C#N,2.4848,1.42574,1.14252,2.7159,71.86,-0.2773,0.014,0.2913,1128.7612,0.148257,-439.107203,-439.098837,-439.097893,-439.140148,31.442,-1763.9874123551,-1774.735386507,-1784.81129852,-1641.527148478 -gdb_95861,CN1CCCC(C1)C#N,2.82409,1.15076,0.8632,4.2312,84.16,-0.2276,0.0404,0.268,1356.9396,0.184821,-383.297146,-383.288414,-383.287469,-383.33037,33.426,-2007.240648696,-2020.4252402951,-2032.279512814,-1865.1029575971 -gdb_95862,CN1CCNC(C1)C#N,2.91265,1.16741,0.87952,4.5187,80.9,-0.228,0.0269,0.2549,1321.4577,0.173271,-399.331335,-399.322708,-399.321764,-399.36447,32.865,-1880.090382553,-1892.451682344,-1903.713586367,-1744.27421712 -gdb_95863,CN1CCOC(C1)C#C,3.00715,1.17393,0.8891,1.5134,82.87,-0.22,0.0372,0.2572,1323.2798,0.170763,-403.102339,-403.093509,-403.092565,-403.135545,33.971,-1897.268441428,-1909.502984401,-1920.764888424,-1761.8570193 -gdb_95864,CN1CCOC(C1)C#N,3.01596,1.17707,0.89113,4.8436,77.51,-0.235,0.0158,0.2508,1294.8148,0.160478,-419.208374,-419.199887,-419.198943,-419.24141,31.967,-1815.202186899,-1826.762785206,-1837.431693224,-1686.061462208 -gdb_95865,OC1CCCC(C1)C#C,2.29007,1.31866,1.06944,1.3652,83.34,-0.2551,0.053,0.3082,1228.9757,0.183227,-387.079315,-387.070367,-387.069422,-387.112528,35.276,-2031.4248455561,-2044.4745227201,-2056.328795239,-1889.6404420241 -gdb_95866,OC1CCCC(C1)C#N,2.31193,1.32766,1.07473,3.5923,78.18,-0.2714,0.035,0.3064,1201.1822,0.172939,-403.188493,-403.179881,-403.178937,-403.221601,33.202,-1951.3308518141,-1963.7021917491,-1974.964095772,-1815.8579338041 -gdb_95867,OC1CCNC(C1)C#N,2.40743,1.33115,1.09045,2.8894,75.08,-0.2505,0.0293,0.2797,1170.7352,0.161716,-419.225797,-419.217295,-419.21635,-419.258812,32.576,-1826.135276206,-1837.6864618781,-1848.354742387,-1696.981373826 -gdb_95868,OC1CCOC(C1)C#C,2.42914,1.33262,1.09402,1.7782,76.48,-0.257,0.0354,0.2924,1175.014,0.159233,-422.994926,-422.986244,-422.9853,-423.027967,33.692,-1842.1367557061,-1853.5756172671,-1864.244525285,-1713.359358726 -gdb_95869,OC1CCOC(C1)C#N,2.45418,1.34063,1.09965,3.2119,71.43,-0.2755,0.0158,0.2914,1147.9095,0.148811,-439.102001,-439.093624,-439.09268,-439.134941,31.747,-1760.723110537,-1771.46418209,-1781.540094103,-1638.2597091151 -gdb_95870,OC1CNCC(C1)C#N,2.37625,1.34006,1.09378,2.6581,74.81,-0.2305,0.0307,0.2612,1168.5298,0.161734,-419.225769,-419.217266,-419.216322,-419.258801,32.567,-1826.1177059541,-1837.668264117,-1848.337172135,-1696.974471227 -gdb_95871,OC1COCC(C1)C#C,2.40605,1.33711,1.08466,0.3409,76.65,-0.2445,0.0495,0.294,1180.3241,0.159205,-422.993849,-422.985111,-422.984167,-423.026997,33.69,-1841.4609285131,-1852.8646495701,-1863.533557588,-1712.750674996 -gdb_95872,OC1COCC(C1)C#N,2.43166,1.34558,1.08987,3.5882,71.59,-0.2619,0.0309,0.2928,1152.7075,0.148955,-439.102147,-439.093763,-439.092819,-439.135142,31.611,-1760.8147268511,-1771.5514058411,-1781.627317854,-1638.385838424 -gdb_95873,CC1CC(CCO1)C=O,2.24931,1.42351,1.07817,2.1656,78.68,-0.245,-0.0257,0.2193,1210.5049,0.182535,-424.254037,-424.245121,-424.244176,-424.287733,33.74,-2004.3886202911,-2017.4577502341,-2029.312022753,-1862.6512799341 -gdb_95874,CC1CC(OCO1)C=O,2.75582,1.27734,1.10769,2.841,71.67,-0.2464,-0.0315,0.2149,1172.5585,0.158807,-460.174668,-460.166086,-460.165142,-460.207978,32.075,-1818.2506256211,-1829.751610573,-1840.4205185911,-1689.3860048901 -gdb_95875,CC1CCCC(C1)C=O,2.44267,1.2363,1.0387,2.3943,85.34,-0.2477,-0.0194,0.2283,1291.0274,0.206502,-388.333645,-388.324481,-388.323537,-388.367474,35.252,-2190.6765896121,-2205.3678303201,-2218.408722358,-2035.9077698521 -gdb_95876,CC1CCCC(O1)C=O,2.11597,1.53939,1.13009,2.6191,78.91,-0.2359,-0.0244,0.2115,1186.1656,0.182476,-424.252924,-424.244034,-424.24309,-424.28641,33.847,-2003.6902027741,-2016.7756479511,-2028.630547979,-1861.8210855271 -gdb_95877,CC1CCCN(C1)C=O,2.94365,1.11955,0.87881,3.9933,84.52,-0.2358,0.0341,0.2699,1372.0082,0.196339,-404.403684,-404.39481,-404.393866,-404.437286,34.028,-2086.022521119,-2100.0065591841,-2112.454455217,-1937.488630783 -gdb_95878,CC1CCOC(C1)C=O,2.5457,1.2684,1.0851,2.747,78.73,-0.2368,-0.0246,0.2121,1227.3518,0.182469,-424.24885,-424.239947,-424.239003,-424.282407,33.789,-2001.1337311081,-2014.211018668,-2026.0659186961,-1859.309167 -gdb_95879,CC1CCOC(O1)C=O,2.22277,1.56836,1.15744,1.95,71.43,-0.2424,-0.0375,0.2049,1130.4003,0.158438,-460.173545,-460.164849,-460.163904,-460.207064,32.364,-1817.5459330141,-1828.97538194,-1839.6436624491,-1688.812461664 -gdb_95880,CC1CN(CCO1)C=O,3.24024,1.12126,0.89597,3.0461,77.95,-0.2357,0.0279,0.2636,1313.9955,0.17213,-440.322746,-440.314079,-440.313135,-440.356254,32.599,-1898.899964828,-1911.236164259,-1922.498068282,-1763.422026746 -gdb_95881,CC1COCC(C1)C=O,2.17988,1.45556,1.08719,2.4977,78.47,-0.2493,-0.0223,0.227,1207.7503,0.182678,-424.250785,-424.241883,-424.240939,-424.284398,33.613,-2002.3479610231,-2015.425876092,-2027.28077612,-1860.558537419 -gdb_95882,CC1COCC(N1)C=O,2.71923,1.25294,1.02963,3.6034,75.46,-0.223,-0.0258,0.1971,1228.2062,0.171108,-440.288384,-440.279554,-440.27861,-440.322027,33.163,-1877.3375005701,-1889.571416034,-1900.833320057,-1741.944276203 -gdb_95883,CC1COCC(O1)C=O,2.19797,1.57684,1.15808,2.2004,72.17,-0.2365,-0.0279,0.2086,1130.965,0.15848,-460.167811,-460.159176,-460.158232,-460.201084,32.246,-1813.947796408,-1825.4155233831,-1836.084431401,-1685.059957844 -gdb_95884,CC1OCCC(O1)C=O,2.27953,1.54193,1.15396,2.5311,71.88,-0.2459,-0.0313,0.2147,1130.7546,0.158597,-460.178106,-460.169499,-460.168555,-460.2114,32.216,-1820.4080015631,-1831.89329879,-1842.5622068081,-1691.5333406881 -gdb_95885,CN1CCOC(C1)C=O,2.67157,1.23363,0.88467,2.7349,76.82,-0.2238,-0.029,0.1948,1313.3732,0.170637,-440.283485,-440.274641,-440.273697,-440.317258,32.845,-1874.263333979,-1886.488464317,-1897.75036834,-1738.951685782 -gdb_95886,OC1CCCC(C1)C=O,2.74557,1.10118,0.91368,2.902,78.92,-0.2484,-0.0232,0.2252,1327.8539,0.183068,-424.256071,-424.246969,-424.246025,-424.290272,34.222,-2005.6649735971,-2018.6173868661,-2030.472286894,-1864.244525285 -gdb_95887,OC1CCCN(C1)C=O,3.01215,1.12129,0.88295,2.8995,77.22,-0.239,0.0291,0.2681,1313.6799,0.172806,-440.327253,-440.318642,-440.317698,-440.360639,32.833,-1901.728147891,-1914.0994878261,-1925.361391849,-1766.1736537111 -gdb_95888,OC1CCOC(C1)C=O,2.79774,1.22175,0.97389,3.9375,71.8,-0.2511,-0.0236,0.2275,1229.6145,0.158864,-460.17616,-460.167438,-460.166494,-460.209866,32.592,-1819.1868690491,-1830.600002741,-1841.2689107591,-1690.570741882 -gdb_95889,OC1COCC(C1)C=O,2.21939,1.46425,1.10206,1.8762,71.3,-0.2478,-0.0255,0.2223,1151.2516,0.15915,-460.173872,-460.165194,-460.164249,-460.207329,32.467,-1817.7511284571,-1829.191872545,-1839.860153054,-1688.978751549 -gdb_95890,CC1CCCC(C=O)=C1,2.89443,1.10396,0.84207,3.5503,88.4,-0.2453,-0.0481,0.1972,1397.2815,0.183297,-387.137417,-387.128575,-387.127631,-387.170977,33.683,-2067.8843734741,-2081.0005665921,-2092.85546662,-1926.3177155651 -gdb_95891,CC1CCNC(C=O)=N1,3.08635,1.17459,0.88779,2.9206,80.47,-0.2276,-0.0572,0.1704,1307.8267,0.160346,-419.245552,-419.236803,-419.235859,-419.279128,32.606,-1838.531716501,-1849.9279074501,-1860.596815468,-1709.7298466701 -gdb_95892,CC1CCOC(C=O)=N1,3.12426,1.18128,0.89857,3.9995,76.31,-0.2547,-0.0612,0.1935,1285.4147,0.147732,-439.114563,-439.106031,-439.105087,-439.148028,31.336,-1768.6058785951,-1779.249686253,-1789.3255982661,-1646.4719193981 -gdb_95893,CC1COCC(C=O)=C1,3.04599,1.12665,0.86458,3.7459,81.42,-0.2495,-0.057,0.1925,1335.4631,0.159161,-423.051411,-423.04274,-423.041796,-423.084887,32.222,-1877.581601571,-1889.027365731,-1899.696273749,-1749.077171006 -gdb_95894,CC1OCCC(C=O)=C1,3.16607,1.10949,0.86862,2.7529,81.75,-0.251,-0.0557,0.1953,1330.7939,0.159009,-423.056157,-423.047521,-423.046577,-423.08962,32.246,-1880.5597592851,-1892.0274862601,-1902.696394278,-1752.0471711031 -gdb_95895,CN1CCCC(=C1)C=O,3.12112,1.11095,0.84587,6.0415,90.3,-0.2002,-0.0167,0.1835,1367.7276,0.172302,-403.18776,-403.178874,-403.17793,-403.221552,32.784,-1950.8708877171,-1963.0702901861,-1974.332194209,-1815.827185863 -gdb_95896,OC1CCCC(C=O)=C1,2.97992,1.10004,0.84221,2.9742,80.64,-0.2496,-0.055,0.1946,1344.8745,0.159583,-423.058873,-423.05021,-423.049266,-423.092325,32.603,-1882.2640737291,-1893.714857961,-1904.383765979,-1753.744582948 -gdb_95897,OC1COCC(C=O)=C1,3.13449,1.12404,0.86653,3.4749,73.83,-0.2523,-0.0629,0.1894,1282.4004,0.135412,-458.971656,-458.963131,-458.962186,-459.005065,31.188,-1691.2013884271,-1700.961035904,-1710.443324403,-1575.769852859 -gdb_95898,CC1(CCCC1O)C#C,2.11487,1.58271,1.28389,1.3636,83.09,-0.2578,0.0546,0.3123,1121.9093,0.181434,-387.073453,-387.063716,-387.062772,-387.107935,37.019,-2027.746387798,-2040.3009603611,-2052.155860389,-1886.7582931871 -gdb_95899,CC1(CCCC1O)C#N,2.12118,1.59583,1.29511,3.8237,77.85,-0.2821,0.0372,0.3193,1095.9347,0.171188,-403.182731,-403.173359,-403.172415,-403.21677,34.95,-1947.7151449561,-1959.6095780511,-1970.871482074,-1812.8264378251 -gdb_95900,CC1(COCC1O)C#C,2.16868,1.60345,1.29839,1.5795,76.47,-0.2452,0.0487,0.2939,1078.511,0.157322,-422.990405,-422.980919,-422.979975,-423.024333,35.383,-1839.2997875171,-1850.234131842,-1860.9030398601,-1711.07899102 -gdb_95901,CC1(COCC1O)C#N,2.16428,1.62411,1.30721,3.9136,71.32,-0.2626,0.0302,0.2929,1053.3938,0.147119,-439.098148,-439.089003,-439.088059,-439.131975,33.293,-1758.3053183601,-1768.564463001,-1778.640375014,-1636.398517421 -gdb_95902,CC1(NCCC1N)C#N,2.13085,1.61908,1.30231,3.5219,78.36,-0.2376,0.0349,0.2725,1091.3972,0.172651,-399.3422,-399.332882,-399.331938,-399.376038,35.025,-1886.908267838,-1898.83595891,-1910.097862933,-1751.533241232 -gdb_95903,CC1(NCCC1O)C#N,2.0786,1.59909,1.27779,3.2931,75.32,-0.2457,0.0344,0.2801,1092.166,0.15976,-419.221282,-419.212058,-419.211114,-419.25559,34.294,-1823.302073071,-1834.4001972451,-1845.069105263,-1694.959539828 -gdb_95904,CC1(OCCC1O)C#C,2.24367,1.54678,1.32583,2.6843,76.72,-0.2472,0.044,0.2912,1079.958,0.157052,-422.99441,-422.984949,-422.984005,-423.028419,35.535,-1841.8129610621,-1852.7629931121,-1863.43190113,-1713.6429927941 -gdb_95905,CC1(OCCC1O)C#N,2.24591,1.55813,1.33608,4.4534,71.6,-0.2706,0.0264,0.297,1054.8904,0.146768,-439.102164,-439.093055,-439.092111,-439.135875,33.525,-1760.8253945041,-1771.1071294691,-1781.183041482,-1638.845802521 -gdb_95906,CC1CCCC1(C)C#C,2.18463,1.45233,1.16043,0.7057,90.68,-0.2527,0.0607,0.3134,1215.211,0.205255,-351.147251,-351.137425,-351.13648,-351.181213,38.19,-2210.388529829,-2224.6649870881,-2237.705251617,-2055.9591924381 -gdb_95907,CC1CCCC1(C)C#N,2.17818,1.46637,1.16869,4.1504,85.17,-0.3013,0.0428,0.344,1188.643,0.195106,-367.256832,-367.24735,-367.246406,-367.290677,36.059,-2130.547422214,-2144.1505623161,-2156.598458349,-1982.4220402371 -gdb_95908,CC1CCCC1(N)C#N,2.22813,1.48324,1.173,4.6047,81.84,-0.2566,0.0299,0.2865,1163.5631,0.183786,-383.299066,-383.289558,-383.288614,-383.333077,35.821,-2008.445465976,-2021.1431105911,-2032.998010619,-1866.8016244601 -gdb_95909,CC1CCCC1(O)C#C,2.29496,1.48497,1.16294,1.0858,83.94,-0.2576,0.0388,0.2964,1169.7083,0.181272,-387.075843,-387.066096,-387.065152,-387.110116,37.103,-2029.2461343081,-2041.7944317811,-2053.649331809,-1888.1268903161 -gdb_95910,CC1CCCC1(O)C#N,2.28562,1.49794,1.17083,3.495,78.6,-0.2939,0.021,0.3149,1143.9934,0.17108,-403.183215,-403.173868,-403.172924,-403.217234,34.97,-1948.0188593121,-1959.9289801321,-1971.190884155,-1813.1176020011 -gdb_95911,CC1CCNC1(C)C#N,2.01917,1.5256,1.23535,3.4557,82.59,-0.2383,0.0325,0.2708,1161.0858,0.183484,-383.296848,-383.287525,-383.286581,-383.331126,35.469,-2007.053651014,-2019.8673847941,-2031.722284822,-1865.577354401 -gdb_95912,CC1CCOC1(C)C#C,2.09422,1.52048,1.23202,1.7847,84.11,-0.245,0.0432,0.2882,1161.9205,0.180768,-387.069398,-387.059803,-387.058859,-387.103637,36.715,-2025.201838803,-2037.845517644,-2049.700417672,-1884.061259505 -gdb_95913,CC1CCOC1(C)C#N,2.07903,1.5361,1.24476,4.6349,78.75,-0.271,0.0246,0.2956,1136.3987,0.170592,-403.177379,-403.168146,-403.167202,-403.211465,34.621,-1944.356716788,-1956.338373634,-1967.600277657,-1809.49750258 -gdb_95914,CC1COCC1(C)C#C,2.22894,1.46902,1.18259,1.266,83.7,-0.2461,0.0507,0.2968,1165.8745,0.181326,-387.066449,-387.056835,-387.055891,-387.100358,36.509,-2023.351314762,-2035.983070932,-2047.83797096,-1882.003657494 -gdb_95915,CC1COCC1(C)C#N,2.09953,1.49723,1.20831,3.8246,78.42,-0.2658,0.0349,0.3007,1145.5997,0.171144,-403.173132,-403.163907,-403.162963,-403.207476,34.306,-1941.6916860651,-1953.678362983,-1964.940267006,-1806.994369179 -gdb_95916,CC1COCC1(N)C#N,2.2847,1.49627,1.19762,3.0074,75.16,-0.2556,0.0236,0.2792,1113.9375,0.160063,-419.217252,-419.208086,-419.207142,-419.25101,33.983,-1820.773211801,-1831.907731497,-1842.576639515,-1692.085548608 -gdb_95917,CC1COCC1(O)C#C,2.31558,1.50431,1.18356,1.6829,76.99,-0.2449,0.0303,0.2752,1122.8117,0.157212,-422.992967,-422.983411,-422.982467,-423.027148,35.47,-1840.9074655751,-1851.79788427,-1862.466792288,-1712.845428855 -gdb_95918,CC1COCC1(O)C#N,2.30445,1.51787,1.19171,2.1195,71.84,-0.263,0.0116,0.2746,1097.4895,0.146854,-439.098842,-439.089622,-439.088678,-439.133026,33.418,-1758.7408096061,-1768.9528910721,-1779.028803085,-1637.05802938 -gdb_95919,CC1OCCC1(C)C#C,2.25419,1.46729,1.19636,0.846,83.96,-0.2463,0.0522,0.2985,1162.5552,0.181128,-387.071272,-387.061597,-387.060653,-387.105569,36.599,-2026.3777906691,-2038.97126879,-2050.826168818,-1885.273606893 -gdb_95920,CC1OCCC1(C)C#N,2.10749,1.56056,1.26556,3.8007,78.52,-0.2593,0.0339,0.2933,1119.513,0.170826,-403.177008,-403.167773,-403.166829,-403.211659,34.457,-1944.1239109491,-1956.1043127771,-1967.3662168,-1809.619239326 -gdb_95921,CC1OCCC1(N)C#N,2.30119,1.50137,1.20899,3.7863,75.27,-0.2548,0.0281,0.2829,1110.5941,0.159868,-419.221931,-419.212756,-419.211812,-419.255694,34.112,-1823.7093264121,-1834.838198527,-1845.507106545,-1695.024800764 -gdb_95922,CC1OCCC1(O)C#C,2.39051,1.48608,1.19847,2.4429,77.33,-0.2425,0.0306,0.2731,1117.852,0.157064,-422.996722,-422.98722,-422.986276,-423.030811,35.551,-1843.26376187,-1854.188066051,-1864.856974069,-1715.1439943221 -gdb_95923,CC1OCCC1(O)C#N,2.2458,1.55378,1.29262,3.7602,71.4,-0.2644,0.008,0.2724,1068.0711,0.146852,-439.099306,-439.090147,-439.089203,-439.13337,33.484,-1759.0319737821,-1769.282333297,-1779.35824531,-1637.2738924761 -gdb_95924,CC1OCOC1(C)C#C,2.22082,1.56806,1.30698,1.1542,76.67,-0.2514,0.0348,0.2862,1090.5476,0.156982,-422.995774,-422.986425,-422.985481,-423.030083,34.949,-1842.668883338,-1853.6891963961,-1864.358104414,-1714.68716777 -gdb_95925,CC1OCOC1(C)C#N,2.20645,1.53226,1.27268,3.2862,71.82,-0.2815,0.0143,0.2958,1085.3734,0.146658,-439.103314,-439.094349,-439.093405,-439.137071,32.961,-1761.5470298541,-1771.9191261151,-1781.995038128,-1639.596303285 -gdb_95926,CN1CCCC1(C)C#N,1.88513,1.62225,1.46746,3.4022,82.21,-0.2301,0.0386,0.2687,1102.0471,0.182978,-383.29413,-383.284573,-383.283629,-383.328647,35.291,-2005.348081552,-2018.0149782261,-2029.869878254,-1864.02175959 -gdb_95927,NC1(CCCC1O)C#N,2.1032,1.52217,1.22233,3.9671,75.15,-0.2696,0.0245,0.294,1116.8257,0.161174,-419.229224,-419.22038,-419.219435,-419.262969,33.761,-1828.285749549,-1839.622327143,-1850.290607652,-1699.589928739 -gdb_95928,NC1(COCC1O)C#N,2.3309,1.45269,1.26372,2.0596,68.56,-0.2667,0.0161,0.2829,1063.9787,0.137122,-455.144945,-455.13637,-455.135425,-455.178271,32.072,-1639.0666856891,-1648.794330207,-1658.276618706,-1523.222876708 -gdb_95929,NC1CCCC1(N)C#N,2.11368,1.58312,1.29528,4.7949,77.85,-0.2432,0.0291,0.2723,1096.7936,0.173137,-399.34399,-399.334633,-399.333689,-399.378119,35.206,-1888.0315089481,-1899.9347271691,-1911.196631192,-1752.8390874611 -gdb_95930,NC1COCC1(N)C#N,2.27147,1.52415,1.30828,4.2511,71.57,-0.247,0.0222,0.2692,1057.7927,0.149426,-435.261681,-435.252791,-435.251847,-435.295103,33.316,-1700.0486378181,-1710.467169745,-1720.543081758,-1577.527505568 -gdb_95931,NC1COCC1(O)C#N,2.35521,1.45634,1.27491,2.1367,68.88,-0.2494,0.0021,0.2515,1059.7761,0.136589,-455.141441,-455.132692,-455.131748,-455.175183,32.546,-1636.867894153,-1646.486352105,-1655.969268113,-1521.285128916 -gdb_95932,OC1CCCC1(O)C#C,2.16291,1.50697,1.21619,0.8484,76.82,-0.2495,0.0271,0.2766,1123.2195,0.158193,-423.001945,-422.992699,-422.991755,-423.036136,35.311,-1846.541241377,-1857.6261878621,-1868.29509588,-1718.485479747 -gdb_95933,OC1CCCC1(O)C#N,2.31122,1.50778,1.19202,4.1412,71.56,-0.2712,0.011,0.2822,1097.5791,0.147625,-439.108354,-439.099346,-439.098401,-439.142531,33.57,-1764.7096752141,-1775.0547885881,-1785.1300730921,-1643.022502425 -gdb_95934,OC1CNCC1(O)C#N,2.2455,1.52751,1.21266,2.6644,68.44,-0.2394,0.0023,0.2417,1073.4386,0.136407,-455.144465,-455.13561,-455.134666,-455.178098,32.901,-1638.7654813691,-1648.3174233671,-1657.800339375,-1523.114317651 -gdb_95935,OC1COCC1(O)C#C,2.20545,1.52778,1.2325,1.6076,70.1,-0.247,0.0154,0.2624,1077.1379,0.134341,-458.918259,-458.909329,-458.908385,-458.952148,33.565,-1657.6942903541,-1667.1997966861,-1676.682712694,-1542.563959106 -gdb_95936,OC1COCC1(O)C#N,2.19271,1.54684,1.24151,3.5695,64.89,-0.2752,0.0001,0.2753,1051.8963,0.123923,-475.023135,-475.014489,-475.013545,-475.056972,31.568,-1574.9007528941,-1583.695291529,-1592.585211532,-1466.115165145 -gdb_95937,CC1(CCCC1O)C=O,1.99711,1.52608,1.19607,2.9954,78.03,-0.2451,-0.0182,0.2269,1161.1153,0.181782,-424.251946,-424.242494,-424.24155,-424.286599,35.546,-2003.076498972,-2015.8092840911,-2027.6641841191,-1861.9396847281 -gdb_95938,CC1(COCC1O)C=O,2.10466,1.56085,1.1963,3.2975,71.38,-0.254,-0.0244,0.2297,1112.5179,0.157703,-460.167868,-460.158527,-460.157583,-460.202795,33.952,-1813.9835644211,-1825.008270042,-1835.67717806,-1686.133625743 -gdb_95939,CC1(OCCC1O)C=O,2.1868,1.46635,1.36643,1.1136,71.2,-0.2393,-0.0304,0.2089,1079.417,0.157322,-460.176917,-460.167608,-460.166664,-460.211202,34.229,-1819.6618933621,-1830.706679271,-1841.3755872891,-1691.409093906 -gdb_95940,CC1CCCC1(C)C=O,1.96143,1.50843,1.18118,2.6202,85.17,-0.2449,-0.0156,0.2293,1212.3892,0.205254,-388.325715,-388.316013,-388.315069,-388.360743,36.745,-2185.7004432421,-2200.0540841081,-2213.094976146,-2031.6840067731 -gdb_95941,CC1CCCC1(O)C=O,2.00464,1.52889,1.25858,2.8852,77.92,-0.251,-0.0265,0.2245,1147.9891,0.181008,-424.254683,-424.244889,-424.243945,-424.289751,36.03,-2004.7939911051,-2017.3121681461,-2029.167068174,-1863.9175930961 -gdb_95942,CC1CCOC1(C)C=O,1.90932,1.56751,1.32801,2.1061,78.34,-0.2383,-0.025,0.2132,1137.4436,0.180945,-424.250484,-424.240888,-424.239944,-424.2857,35.434,-2002.159080814,-2014.801504637,-2026.656404665,-1861.375554137 -gdb_95943,CC1COCC1(C)C=O,2.0348,1.52452,1.18808,3.5114,78.05,-0.2525,-0.0232,0.2293,1167.2765,0.181432,-424.243472,-424.233989,-424.233045,-424.278318,35.069,-1997.7589877061,-2010.472320046,-2022.327220074,-1856.743282699 -gdb_95944,CC1COCC1(O)C=O,2.11951,1.52569,1.28612,1.679,71.15,-0.2575,-0.0363,0.2212,1094.6267,0.157823,-460.1735,-460.164295,-460.163351,-460.207587,33.85,-1817.5176951091,-1828.627741954,-1839.296649972,-1689.1406488711 -gdb_95945,CC1OCCC1(C)C=O,2.06372,1.50154,1.24264,1.686,78.42,-0.2503,-0.0287,0.2216,1150.3353,0.181256,-424.249197,-424.239602,-424.238658,-424.28411,35.245,-2001.3514767311,-2013.994528063,-2025.849428091,-1860.377814827 -gdb_95946,CC1OCCC1(O)C=O,2.10154,1.53693,1.27288,1.8434,71.71,-0.2502,-0.0377,0.2125,1101.553,0.157119,-460.175689,-460.166182,-460.165238,-460.210685,34.307,-1818.8913123101,-1829.8118514371,-1840.480759455,-1691.0846717531 -gdb_95947,CC1OCOC1(C)C=O,2.15856,1.50565,1.40057,2.3243,70.97,-0.2446,-0.0304,0.2142,1074.3967,0.156876,-460.176411,-460.167038,-460.166094,-460.210741,33.914,-1819.3443738081,-1830.348999141,-1841.017907159,-1691.119812257 -gdb_95948,OC1CCCC1(O)C=O,2.11198,1.57358,1.30147,2.9362,70.89,-0.2479,-0.0269,0.2211,1075.321,0.158536,-460.182773,-460.173903,-460.172958,-460.216568,33.719,-1823.3365860661,-1834.656848426,-1845.325128935,-1694.7763072 -gdb_95949,OC1COCC1(O)C=O,2.20655,1.61577,1.33316,1.7531,64.03,-0.2524,-0.0375,0.2149,1019.0553,0.13511,-496.101152,-496.092731,-496.091787,-496.134369,31.645,-1635.7854411281,-1645.6097220321,-1655.09263804,-1519.9774001601 -gdb_95950,CC1CCCC11CCC1,2.49878,1.41115,1.17755,0.055,91.09,-0.2763,0.0724,0.3488,1220.3028,0.23082,-352.368173,-352.358977,-352.358033,-352.402298,35.973,-2348.6764532131,-2365.1253466301,-2379.352230678,-2180.978438017 -gdb_95951,CC1CCCC11CCO1,2.39653,1.5285,1.15106,1.46,84.72,-0.2343,0.0816,0.3159,1186.6947,0.207014,-388.296504,-388.28764,-388.286696,-388.331724,34.227,-2167.3702778431,-2182.2497712511,-2195.290663289,-2013.4743231021 -gdb_95952,CC1CCCC11COC1,2.57939,1.38268,1.18261,2.0161,83.61,-0.241,0.0622,0.3032,1180.4405,0.207156,-388.287007,-388.278018,-388.277074,-388.321275,34.093,-2161.4108248701,-2176.2118796531,-2189.252771691,-2006.9174815611 -gdb_95953,CC1CCOC11CCC1,2.57361,1.46199,1.24626,1.3731,84.62,-0.2339,0.0739,0.3078,1154.4086,0.206856,-388.296304,-388.287438,-388.286494,-388.329905,34.439,-2167.2447760431,-2182.1230144331,-2195.163906471,-2012.332884231 -gdb_95954,CC1CCOC11COC1,2.49541,1.56371,1.16539,2.6965,77.53,-0.2429,0.0705,0.3135,1128.9798,0.18312,-424.214456,-424.205844,-424.2049,-424.248016,32.645,-1979.5511865621,-1992.8110792411,-2004.6659792691,-1837.728504981 -gdb_95955,CC1COCC11CCC1,2.58029,1.43252,1.18763,1.6941,84.34,-0.238,0.0757,0.3137,1173.433,0.206785,-388.287989,-388.278938,-388.277994,-388.322562,34.317,-2162.027038708,-2176.789187933,-2189.830079971,-2007.725085644 -gdb_95956,CC1COCC11CCO1,2.47285,1.53617,1.15219,2.5806,77.44,-0.2333,0.0737,0.307,1144.3571,0.183279,-424.214096,-424.205514,-424.20457,-424.248045,32.528,-1979.3252833221,-1992.604001271,-2004.458901299,-1837.746702742 -gdb_95957,CC1COCC11COC1,2.49399,1.46705,1.11408,1.7428,77.13,-0.2462,0.0627,0.309,1160.2616,0.183496,-424.205802,-424.197207,-424.196263,-424.240676,32.221,-1974.1207236761,-1987.391284008,-1999.246184036,-1833.122588921 -gdb_95958,CC1OCCC11CCC1,2.56814,1.45308,1.15808,1.538,84.72,-0.2386,0.0787,0.3173,1180.7431,0.206973,-388.292546,-388.283745,-388.2828,-388.326184,34.298,-2164.8865972211,-2179.805623696,-2192.845888225,-2009.997923242 -gdb_95959,CC1OCCC11CCO1,2.55276,1.52214,1.1696,2.0197,77.82,-0.2417,0.0782,0.3199,1136.6656,0.182991,-424.219451,-424.210801,-424.209857,-424.254257,32.701,-1982.6855940171,-1995.9216413541,-2007.776541382,-1841.64478865 -gdb_95960,CC1OCCC11COC1,2.61588,1.44467,1.14935,0.9088,77.41,-0.2483,0.0655,0.3138,1143.5576,0.183153,-424.210505,-424.201852,-424.200908,-424.244569,32.473,-1977.0718985031,-1990.3060633131,-2002.160963341,-1835.565481458 -gdb_95961,CC1OCOC11CCC1,2.62448,1.51675,1.24546,1.2118,77.67,-0.2459,0.0813,0.3272,1109.1803,0.182856,-424.223214,-424.214532,-424.213588,-424.257127,32.826,-1985.046910384,-1998.2628774331,-2010.117777461,-1843.44573948 -gdb_95962,CC1OCOC11COC1,2.79789,1.45551,1.22888,1.411,70.36,-0.2518,0.0683,0.3201,1079.6777,0.158931,-460.139177,-460.130617,-460.129673,-460.17316,31.126,-1795.9797037021,-1807.494493852,-1818.16340187,-1667.537396528 -gdb_95963,OC1CCCC11CCC1,2.45095,1.47082,1.2138,1.4992,84.14,-0.2544,0.0638,0.3182,1161.8237,0.207365,-388.295046,-388.286164,-388.28522,-388.328814,34.743,-2166.4553697211,-2181.323567967,-2194.364460005,-2011.648271912 -gdb_95964,OC1CCCC11CCO1,2.51296,1.5749,1.18674,1.8591,77.29,-0.2317,0.0677,0.2995,1119.2997,0.183418,-424.221786,-424.212974,-424.212029,-424.256332,33.207,-1984.1508275321,-1997.2852184111,-2009.13949093,-1842.946869825 -gdb_95965,OC1CCCC11COC1,2.53935,1.4497,1.18732,2.8599,76.74,-0.2425,0.0536,0.2961,1130.8912,0.183512,-424.213203,-424.204423,-424.203479,-424.247555,32.933,-1978.7649177851,-1991.9193889521,-2003.77428898,-1837.439223332 -gdb_95966,OC1CCOC11CCC1,2.69954,1.47618,1.2595,2.5212,78.28,-0.2343,0.0658,0.3001,1105.4597,0.18329,-424.222053,-424.213548,-424.212604,-424.255138,33.191,-1984.3183724351,-1997.6454085771,-2009.500308605,-1842.197624079 -gdb_95967,OC1CCOC11COC1,2.56941,1.57476,1.18285,4.0471,70.83,-0.2392,0.0595,0.2988,1082.0824,0.159385,-460.137187,-460.128692,-460.127748,-460.170875,31.538,-1794.7309607921,-1806.286539027,-1816.955447045,-1666.1035384631 -gdb_95968,OC1COCC11CCC1,2.64317,1.46488,1.20515,1.6388,77.73,-0.2428,0.0696,0.3124,1121.4947,0.183297,-424.213559,-424.20486,-424.203915,-424.247139,33.071,-1978.988310989,-1992.193610385,-2004.047882904,-1837.178179588 -gdb_95969,OC1COCC11CCO1,2.57157,1.56287,1.17458,1.8173,70.5,-0.2327,0.0557,0.2884,1087.9505,0.159555,-460.137635,-460.129163,-460.128219,-460.171583,31.513,-1795.0120848241,-1806.582095766,-1817.251003784,-1666.547814835 -gdb_95970,OC1COCC11COC1,2.71796,1.44643,1.21097,2.1583,70.37,-0.2474,0.06,0.3074,1080.0167,0.159487,-460.131516,-460.122928,-460.121984,-460.165689,31.246,-1791.1723572531,-1802.669577151,-1813.338485169,-1662.849276789 -gdb_95971,CC(=O)C1CCCC1O,2.31667,1.43913,1.0698,3.281,78.09,-0.2484,-0.0207,0.2278,1213.1983,0.182818,-424.264896,-424.255652,-424.254708,-424.299693,34.574,-2011.2027405221,-2024.0660475131,-2035.920947541,-1870.156287574 -gdb_95972,CC(=O)C1COCC1O,2.2863,1.54209,1.17248,3.2254,71.07,-0.2499,-0.0299,0.22,1122.9468,0.15865,-460.181447,-460.172369,-460.171425,-460.216079,32.927,-1822.5045091321,-1833.69424962,-1844.363157638,-1694.469455299 -gdb_95973,CC(=O)C1OCCC1O,2.20019,1.62799,1.12318,2.2058,71,-0.2405,-0.0328,0.2077,1133.5913,0.158524,-460.184096,-460.175009,-460.174065,-460.218898,33.12,-1824.1667804731,-1835.35087338,-1846.019781398,-1696.23840317 -gdb_95974,CC1CCCC1C(C)=O,2.61632,1.21077,1.07828,2.591,84.94,-0.2384,-0.008,0.2304,1277.6121,0.205503,-388.335429,-388.325457,-388.324513,-388.371109,36.563,-2191.796065668,-2205.9802791041,-2219.021171142,-2038.1887650671 -gdb_95975,CC1CCCC1C(N)=O,2.67614,1.21274,1.09798,3.3751,81.38,-0.2408,0.0336,0.2745,1240.2393,0.195289,-404.407524,-404.397666,-404.396721,-404.442919,36.239,-2088.4321556791,-2101.7987248881,-2114.245993412,-1941.0233889801 -gdb_95976,CC1CCCN1C(C)=O,2.50335,1.39573,1.00744,3.761,82.99,-0.2296,0.0366,0.2662,1258.574,0.194786,-404.407137,-404.39759,-404.396646,-404.441494,35.482,-2088.189309696,-2101.751034204,-2114.198930237,-1940.129188655 -gdb_95977,CC1CCCN1C(N)=O,2.56352,1.40961,1.01454,3.8903,79.36,-0.2263,0.063,0.2893,1223.6516,0.184506,-420.469804,-420.460587,-420.459643,-420.503713,34.895,-1978.9092448551,-1991.78886708,-2003.6437671081,-1836.9453737491 -gdb_95978,CC1CC[NH2+]C1C([O-])=O,2.30341,1.5419,1.09516,5.2246,74.16,-0.2394,0.0224,0.2618,1155.1475,0.173001,-440.334906,-440.326312,-440.325368,-440.368705,32.578,-1906.5304742681,-1918.9124818561,-1930.174385879,-1771.235141305 -gdb_95979,CC1CCOC1C(C)=O,2.22105,1.53131,1.17815,2.7658,78.06,-0.2282,-0.0164,0.2117,1166.1482,0.181532,-424.255493,-424.245844,-424.244899,-424.290435,35.013,-2005.3022733951,-2017.911439241,-2029.76571176,-1864.346809252 -gdb_95980,CC1CCOC1C(N)=O,2.27768,1.57116,1.11165,3.1619,74.47,-0.2329,0.0301,0.263,1149.2149,0.17204,-440.333293,-440.324257,-440.323313,-440.36761,34.009,-1905.5183022511,-1917.622950861,-1928.884854884,-1770.5480189501 -gdb_95981,CC1C[NH2+]CC1C([O-])=O,2.25746,1.59343,1.23923,5.795,74.04,-0.2471,0.0278,0.2749,1095.4721,0.173492,-440.331594,-440.32314,-440.322196,-440.364919,32.14,-1904.4521644601,-1916.9220233081,-1928.1839273311,-1768.8593922311 -gdb_95982,CC1COCC1C(C)=O,2.40655,1.37693,1.10018,3.0714,77.98,-0.2412,-0.0186,0.2226,1204.787,0.181884,-424.253849,-424.244235,-424.24329,-424.289684,34.81,-2004.2706485991,-2016.90177726,-2028.756049779,-1863.8755499931 -gdb_95983,CC1COCC1C(N)=O,2.45337,1.39132,1.11695,4.1105,74.5,-0.2406,0.0241,0.2647,1165.4557,0.171701,-440.32705,-440.317556,-440.316612,-440.362249,34.461,-1901.6007635641,-1913.4180130521,-1924.679917075,-1767.1839432011 -gdb_95984,CC1[NH2+]CCC1C([O-])=O,2.23835,1.54603,1.23368,5.8335,74.45,-0.2473,0.0275,0.2748,1110.6623,0.173328,-440.334477,-440.325962,-440.325018,-440.367758,32.301,-1906.2612729071,-1918.6928537061,-1929.954757729,-1770.6408902821 -gdb_95985,CC1OCCC1C(C)=O,2.71958,1.22178,1.09348,1.7527,78.1,-0.2454,-0.0164,0.2289,1227.0286,0.181549,-424.258115,-424.248391,-424.247447,-424.293471,35.005,-2006.947601993,-2019.5097046641,-2031.364604692,-1866.251926576 -gdb_95986,CC1OCCC1C(N)=O,2.7772,1.23322,1.11126,2.9486,74.49,-0.2452,0.0246,0.2698,1187.8502,0.171406,-440.330539,-440.320969,-440.320025,-440.365577,34.633,-1903.7901424651,-1915.559701269,-1926.821605292,-1769.272293153 -gdb_95987,CC1OCOC1C(C)=O,2.33738,1.55979,1.19388,3.1966,71.59,-0.2386,-0.0214,0.2171,1115.7384,0.157355,-460.180768,-460.171318,-460.170374,-460.215619,33.44,-1822.0784305211,-1833.034737661,-1843.703645679,-1694.180801159 -gdb_95988,CC1OCOC1C(N)=O,2.3816,1.57154,1.22898,4.0553,67.97,-0.2411,0.0155,0.2566,1073.9167,0.147234,-476.252806,-476.243551,-476.242607,-476.287479,33.029,-1718.6787525191,-1728.868243661,-1738.944155674,-1597.046800522 -gdb_95989,C[NH+]1CCCC1C([O-])=O,2.46476,1.38711,1.11676,5.1835,74.01,-0.24,0.0207,0.2607,1168.6556,0.172564,-440.326148,-440.317425,-440.316481,-440.360487,32.4,-1901.0347504461,-1913.3358093731,-1924.597713396,-1766.078272343 -gdb_95990,NC(=O)C1CCCC1O,2.85752,1.26311,1.05168,4.7354,75.19,-0.2475,0.018,0.2655,1202.773,0.172518,-440.341051,-440.331906,-440.330962,-440.375964,33.946,-1910.386517073,-1922.4227672021,-1933.684671225,-1775.7902291361 -gdb_95991,NC(=O)C1COCC1O,2.76032,1.37925,1.03958,2.6374,67.63,-0.2437,0.0271,0.2708,1143.0517,0.149232,-476.254069,-476.245594,-476.244649,-476.288179,31.873,-1719.4712963861,-1730.150244548,-1740.225529052,-1597.486056822 -gdb_95992,NC(=O)C1OCCC1O,2.20484,1.73402,1.13599,3.8744,67.23,-0.2457,0.0142,0.2599,1083.3901,0.148569,-476.262403,-476.25381,-476.252866,-476.296363,32.354,-1724.7009563921,-1735.305858492,-1745.381770505,-1602.621590478 -gdb_95993,[NH3+]C1CCCC1C([O-])=O,2.25116,1.54114,1.03723,5.6833,74.18,-0.2508,0.0234,0.2741,1181.3028,0.173628,-440.336916,-440.328333,-440.327389,-440.371214,32.603,-1907.7917673581,-1920.1806775451,-1931.442581568,-1772.8095613861 -gdb_95994,[NH3+]C1CCOC1C([O-])=O,2.80029,1.36211,1.06491,7.2132,67.82,-0.2505,0.0157,0.2662,1142.6115,0.149486,-476.253215,-476.244896,-476.243952,-476.286762,30.852,-1718.9354037001,-1729.712243266,-1739.7881552791,-1596.5968765691 -gdb_95995,[NH3+]C1COCC1C([O-])=O,2.45141,1.47923,0.9933,5.5389,67.13,-0.2552,0.02,0.2752,1159.883,0.149924,-476.253513,-476.245302,-476.244358,-476.287157,30.771,-1719.1224013821,-1729.96701192,-1740.042923933,-1596.8447426241 -gdb_95996,OC1CC[NH2+]C1C([O-])=O,2.5944,1.53456,1.13007,5.0011,66.86,-0.2534,0.01,0.2634,1086.188,0.150162,-476.264115,-476.256163,-476.255219,-476.297002,30.514,-1725.7752518001,-1736.7823871691,-1746.858299182,-1603.0225687291 -gdb_95997,OC1C[NH2+]CC1C([O-])=O,2.44015,1.56099,1.27475,6.0142,67.23,-0.2584,0.0153,0.2736,1041.2915,0.150244,-476.255551,-476.247642,-476.246698,-476.288143,30.484,-1720.4012647241,-1731.4353829801,-1741.511294993,-1597.4634664981 -gdb_95998,CC1CCCC1C1CC1,2.28198,1.36622,0.99606,0.0869,91.64,-0.2652,0.0796,0.3448,1325.9722,0.230602,-352.363709,-352.354238,-352.353294,-352.39832,36.505,-2345.875253037,-2362.1515814791,-2376.378465527,-2178.4822072151 -gdb_95999,CC1CCCC1C1CO1,2.86102,1.24486,1.04582,1.665,84.29,-0.2628,0.0764,0.3392,1257.1485,0.207173,-388.286251,-388.277216,-388.276272,-388.320164,34.513,-2160.9364280661,-2175.7086174351,-2188.749509473,-2006.220319062 -gdb_96000,CC1CCOC1C1CC1,2.49772,1.35089,0.97159,1.516,85.53,-0.2368,0.0826,0.3194,1298.6262,0.20659,-388.287994,-388.278795,-388.27785,-388.322485,34.941,-2162.0301762531,-2176.6994541461,-2189.739718675,-2007.676767451 -gdb_96001,CC1CCOC1C1CN1,2.88335,1.32058,1.09549,2.482,81.17,-0.2359,0.0725,0.3085,1203.2272,0.195908,-404.329486,-404.320522,-404.319578,-404.363601,33.639,-2039.462608337,-2053.390170592,-2065.838066625,-1891.250630118 -gdb_96002,CC1CCOC1C1CO1,2.2556,1.62426,1.21237,1.3202,77.66,-0.2432,0.082,0.3253,1125.5192,0.183297,-424.211822,-424.203099,-424.202155,-424.245602,32.819,-1977.8983278561,-1991.088567036,-2002.943467064,-1836.213698255 -gdb_96003,CC1COCC1C1CC1,2.38948,1.37571,1.00434,1.6115,84.75,-0.2369,0.081,0.3179,1275.8174,0.20676,-388.283527,-388.274315,-388.273371,-388.317883,34.788,-2159.22709355,-2173.888213826,-2186.929105864,-2004.788971033 -gdb_96004,CC1COCC1C1CO1,2.4632,1.42484,1.06658,2.099,77.26,-0.2462,0.0763,0.3225,1193.8386,0.183557,-424.204658,-424.195946,-424.195002,-424.238978,32.733,-1973.4028533801,-1986.599995159,-1998.454895187,-1832.057078639 -gdb_96005,CC1COCC1N1CC1,2.46253,1.44999,1.03179,2.3375,81.99,-0.2371,0.0775,0.3146,1224.2725,0.194959,-404.319682,-404.310675,-404.30973,-404.354015,33.758,-2033.3105101011,-2047.211089469,-2059.658357993,-1885.235328844 -gdb_96006,CC1OCCC1C1CC1,2.86309,1.16841,0.93503,1.5901,85.28,-0.2377,0.0835,0.3211,1341.5941,0.206667,-388.288257,-388.279089,-388.278145,-388.322721,34.908,-2162.19521112,-2176.883941792,-2189.92483383,-2007.824859575 -gdb_96007,CC1OCCC1C1CO1,2.97806,1.26338,1.05457,2.0169,77.25,-0.243,0.0801,0.3231,1205.8324,0.182988,-424.209406,-424.200442,-424.199498,-424.243937,33.024,-1976.3822661121,-1989.4212756231,-2001.276175651,-1835.16889577 -gdb_96008,CC1OCCC1N1CC1,2.89994,1.25593,0.98302,2.0975,82.48,-0.2368,0.0774,0.3141,1270.7149,0.194794,-404.322839,-404.313815,-404.312871,-404.357585,33.871,-2035.2915560141,-2049.181467729,-2061.629363762,-1887.475535974 -gdb_96009,CC1OCOC1C1CC1,2.95339,1.22094,0.96984,1.4257,78.51,-0.2487,0.0867,0.3355,1275.6886,0.182873,-424.215714,-424.206827,-424.205883,-424.250027,33.167,-1980.340592884,-1993.427920588,-2005.282820616,-1838.99042558 -gdb_96010,CC1OCOC1C1CN1,2.49268,1.54867,1.17453,2.007,74.32,-0.242,0.0839,0.3259,1116.6144,0.172286,-440.257462,-440.248961,-440.248017,-440.291052,31.833,-1857.933667272,-1870.374033197,-1881.63593722,-1722.507184928 -gdb_96011,CC1OCOC1C1CO1,2.59764,1.55397,1.22073,1.9718,70.29,-0.2503,0.0803,0.3306,1075.5013,0.159422,-460.135697,-460.127244,-460.1263,-460.169681,31.152,-1793.7959723821,-1805.377905995,-1816.046814013,-1665.354292717 -gdb_96012,OC1CCCC1C1CC1,2.97267,1.127,0.96133,1.3436,85.25,-0.2604,0.0694,0.3298,1340.883,0.207115,-388.291644,-388.28239,-388.281446,-388.326415,35.23,-2164.3205841031,-2178.9553490011,-2191.996241039,-2010.1428778211 -gdb_96013,OC1CCCC1C1CO1,2.54432,1.42483,1.07424,2.3069,77.2,-0.2544,0.0783,0.3326,1184.6232,0.184019,-424.214458,-424.205921,-424.204977,-424.248284,32.959,-1979.55244158,-1992.859397434,-2004.714297462,-1837.8966773931 -gdb_96014,OC1CCCC1N1CC1,2.61992,1.38895,1.00249,1.8941,81.9,-0.2357,0.0761,0.3117,1241.6374,0.195969,-404.328393,-404.319684,-404.31874,-404.362391,33.787,-2038.7767410001,-2052.8643180501,-2065.312214083,-1890.4913442281 -gdb_96015,OC1CCOC1C1CC1,3.05832,1.20532,0.99464,2.5777,79.03,-0.2364,0.0655,0.302,1265.8176,0.183152,-424.21313,-424.204252,-424.203308,-424.247095,33.599,-1978.719109628,-1991.812084913,-2003.666984941,-1837.150569192 -gdb_96016,OC1CCOC1C1CN1,2.52332,1.50975,1.12962,2.085,74.03,-0.2479,0.0714,0.3192,1131.9845,0.172924,-440.255556,-440.247146,-440.246202,-440.28913,32.062,-1856.7376351181,-1869.235104362,-1880.497008385,-1721.30111263 -gdb_96017,OC1CCOC1C1CO1,2.7224,1.5256,1.21612,1.513,70.46,-0.2523,0.0749,0.3272,1071.6894,0.159969,-460.137992,-460.129715,-460.128771,-460.172008,31.253,-1795.2361055371,-1806.928480734,-1817.597388752,-1666.81450616 -gdb_96018,OC1COCC1C1CC1,3.03859,1.15029,0.96469,1.6841,78.4,-0.2404,0.0681,0.3085,1289.855,0.183138,-424.209588,-424.200601,-424.199657,-424.243769,33.593,-1976.4964727501,-1989.521049554,-2001.375949582,-1835.063474258 -gdb_96019,OC1COCC1C1CN1,3.06925,1.15527,0.96726,2.8903,74.86,-0.2408,0.06,0.3008,1261.8079,0.171985,-440.248831,-440.23998,-440.239036,-440.283016,32.605,-1852.5176370931,-1864.7383748681,-1876.000278891,-1717.464522604 -gdb_96020,OC1COCC1C1CO1,2.68263,1.42562,1.08502,2.207,70,-0.2516,0.0743,0.3259,1134.7929,0.160304,-460.131662,-460.123401,-460.122456,-460.165059,31.242,-1791.2639735671,-1802.966388908,-1813.634669417,-1662.453946119 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-gdb_96069,CC12CCCC(O)C1O2,2.51551,1.50944,1.08349,2.0962,77.61,-0.2561,0.0809,0.337,1174.5468,0.183142,-424.23496,-424.226288,-424.225344,-424.267797,34.242,-1992.4176310981,-2005.6398732371,-2017.494773265,-1850.14126051 -gdb_96070,CC12COCC(O)C1N2,2.57495,1.52973,1.10754,1.0071,74.5,-0.2453,0.0673,0.3125,1136.498,0.171782,-440.259671,-440.251053,-440.250109,-440.292542,33.391,-1859.3198346531,-1871.686782025,-1882.948686048,-1723.4421733381 -gdb_96071,CC12COCC(O)C1O2,2.62111,1.53998,1.11029,1.775,71.12,-0.249,0.0611,0.3102,1121.3389,0.158815,-460.145774,-460.137206,-460.136262,-460.178543,32.892,-1800.1193805751,-1811.6291506531,-1822.298058671,-1670.9152774751 -gdb_96072,CC1CCCC2(C)CC12,2.38108,1.45188,1.06234,0.2147,92.31,-0.252,0.0809,0.3329,1275.8138,0.230585,-352.375003,-352.365821,-352.364877,-352.408183,37.033,-2352.962339683,-2369.4200182261,-2383.646902274,-2184.6713284821 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-gdb_96077,CC1COCC2(C)CN12,2.45859,1.58095,1.13735,1.1757,82.11,-0.2165,0.0795,0.296,1168.2046,0.194691,-404.328108,-404.319278,-404.318334,-404.361032,34.72,-2038.5979009351,-2052.609549396,-2065.057445429,-1889.6385594971 -gdb_96078,CC1COCC2(C)NC12,2.5284,1.51817,1.09934,1.9842,82.04,-0.2373,0.0712,0.3085,1190.9228,0.195484,-404.338597,-404.329797,-404.328853,-404.371506,34.594,-2045.1798428361,-2059.210316567,-2071.6582126,-1896.211088763 -gdb_96079,CC1COCC2(C)OC12,2.57477,1.53361,1.10314,1.1507,78.24,-0.2479,0.0835,0.3315,1171.3338,0.182488,-424.225167,-424.216378,-424.215434,-424.258137,34.026,-1986.2724354611,-1999.4212590471,-2011.276159075,-1844.07952357 -gdb_96080,CC1COCC2(O)CC12,2.49045,1.51099,1.10115,1.8845,77.88,-0.2403,0.0778,0.3181,1164.8388,0.18295,-424.214647,-424.205963,-424.205019,-424.247435,34.348,-1979.6710407811,-1992.885752812,-2004.74065284,-1837.363922252 -gdb_96081,CC1OCCC2(C)CC12,2.56724,1.47543,1.10042,1.2088,85.75,-0.2425,0.0847,0.3272,1211.4616,0.206619,-388.298114,-388.289209,-388.288265,-388.331078,35.436,-2168.380567333,-2183.2343328721,-2196.27522491,-2013.068952288 -gdb_96082,CC1OCCC2(C)NC12,2.60829,1.50448,1.10773,2.5483,82.51,-0.2359,0.0723,0.3082,1186.3751,0.195233,-404.341882,-404.333136,-404.332192,-404.374728,34.598,-2047.2412099011,-2061.3055691181,-2073.753465151,-1898.232922761 -gdb_96083,CC1OCCC2(C)OC12,2.65483,1.52061,1.11196,2.3145,78.68,-0.2518,0.0855,0.3373,1166.6132,0.182256,-424.228538,-424.219803,-424.218859,-424.261447,34.019,-1988.3877683001,-2001.5704773721,-2013.4253774,-1846.1565783601 -gdb_96084,CC1OCCC2(O)CC12,2.59429,1.4948,1.11054,1.0365,78.43,-0.2408,0.082,0.3228,1158.3198,0.18283,-424.222259,-424.213601,-424.212657,-424.255049,34.374,-1984.4476392891,-1997.6786665541,-2009.533566582,-1842.1417757781 -gdb_96085,CC1OCOC2(C)CC12,2.75179,1.50093,1.14323,1.8235,78.63,-0.2449,0.0834,0.3283,1148.8706,0.182514,-424.224829,-424.216188,-424.215244,-424.257578,33.951,-1986.0603374191,-1999.302032337,-2011.156932365,-1843.728746039 -gdb_96086,CN1CCOC2(C)CC12,2.52416,1.51013,1.1569,1.2843,83.47,-0.2013,0.0848,0.2861,1172.6852,0.194005,-404.323445,-404.31444,-404.313496,-404.356735,35.068,-2035.671826468,-2049.573660854,-2062.021556887,-1886.942153324 -gdb_96087,OC1CCCC2(O)CC12,2.44414,1.49167,1.08237,1.9132,77.91,-0.2482,0.0723,0.3205,1166.9955,0.183359,-424.22359,-424.214921,-424.213977,-424.256357,34.723,-1985.2828537681,-1998.506978434,-2010.361878462,-1842.9625575501 -gdb_96088,OC1COCC2(O)CC12,2.64601,1.50626,1.16346,1.668,70.45,-0.2439,0.0681,0.3121,1086.7403,0.159551,-460.141852,-460.133433,-460.132489,-460.174506,33.038,-1797.658290277,-1809.2615591961,-1819.9304672141,-1668.382023642 -gdb_96089,CC1CC2(CC2)CCO1,2.75232,1.30676,1.02034,1.0701,86.06,-0.2373,0.0858,0.3231,1269.0167,0.207084,-388.298783,-388.290125,-388.289181,-388.331584,34.816,-2168.8003708541,-2183.8091311161,-2196.850023154,-2013.3864718421 -gdb_96090,CC1CC2(CC2)OCO1,2.98956,1.32593,1.05596,1.72,78.85,-0.2492,0.0885,0.3377,1208.3536,0.183127,-424.224186,-424.21582,-424.214876,-424.256762,33.262,-1985.656849132,-1999.0711090251,-2010.926009053,-1843.2166986951 -gdb_96091,CC1CC2(CO2)CCO1,2.82402,1.29909,1.00959,1.5941,78.57,-0.2544,0.078,0.3324,1234.4894,0.18311,-424.224006,-424.21558,-424.214636,-424.256764,33.18,-1985.543897512,-1998.9205068651,-2010.775406893,-1843.217953713 -gdb_96092,CC1CCCC2(CC2)C1,2.5308,1.30483,0.99483,0.1555,92.67,-0.2579,0.0823,0.3402,1327.6833,0.231103,-352.377932,-352.369031,-352.368087,-352.410886,36.312,-2354.800313544,-2371.4343221161,-2385.661206164,-2186.3674853091 -gdb_96093,CC1CCCC2(CC2)O1,2.48692,1.45707,1.06631,1.15,86.04,-0.2373,0.0859,0.3232,1235.7011,0.206638,-388.301451,-388.292745,-388.291801,-388.334262,35.114,-2170.4745648661,-2185.4532046961,-2198.494096734,-2015.0669409441 -gdb_96094,CC1CCCC2(CO2)C1,2.58821,1.29863,0.98506,2.0119,85.13,-0.2548,0.0763,0.3311,1292.9377,0.207178,-388.303719,-388.295057,-388.294112,-388.336613,34.668,-2171.8977552781,-2186.9040055041,-2199.944270033,-2016.5422146031 -gdb_96095,CC1CCOC2(CC2)C1,2.73992,1.31942,1.02794,1.2511,85.97,-0.2384,0.0858,0.3242,1266.7386,0.206987,-388.297333,-388.288703,-388.287759,-388.330054,34.889,-2167.890482804,-2182.9168133181,-2195.957705356,-2012.4263830721 -gdb_96096,CC1COCC2(CC2)C1,2.66595,1.32293,1.01686,1.2758,85.87,-0.2419,0.0824,0.3243,1273.1727,0.207234,-388.294239,-388.285553,-388.284609,-388.327102,34.718,-2165.9489699581,-2180.940159968,-2193.981052006,-2010.573976504 -gdb_96097,CC1COCC2(CC2)O1,2.6073,1.47358,1.08667,0.3547,79.25,-0.2336,0.0905,0.3241,1184.7909,0.18277,-424.215858,-424.207368,-424.206424,-424.248568,33.512,-1980.4309541801,-1993.767402957,-2005.622302985,-1838.074889949 -gdb_96098,CC1COCC2(CN2)C1,2.70693,1.31816,1.01143,0.4697,82.28,-0.2384,0.077,0.3155,1254.4514,0.196071,-404.335198,-404.326663,-404.325719,-404.367996,33.788,-2043.0469397451,-2057.243703361,-2069.691599394,-1894.008532173 -gdb_96099,CC1COCC2(CO2)C1,2.73115,1.31508,1.00564,1.7111,78.33,-0.2457,0.0766,0.3224,1239.5215,0.18326,-424.218072,-424.209609,-424.208665,-424.25089,33.115,-1981.8202591061,-1995.173650626,-2007.028550654,-1839.5319658471 -gdb_96100,CC1OCCC2(CC2)O1,2.70841,1.45572,1.09416,1.4899,78.97,-0.2484,0.0893,0.3377,1178.5047,0.182879,-424.22743,-424.21903,-424.218085,-424.260015,33.421,-1987.6924883281,-2001.085412915,-2012.939685434,-1845.257985472 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-gdb_96105,OC1COCC2(CN2)C1,2.74591,1.32978,1.01856,1.5589,75.03,-0.2409,0.064,0.3049,1197.9456,0.172597,-440.258051,-440.249793,-440.248849,-440.290608,32.575,-1858.3032700731,-1870.8961206851,-1882.158024708,-1722.2285709321 -gdb_96106,OC1COCC2(CO2)C1,2.7716,1.32628,1.01222,2.0968,71.15,-0.2488,0.0622,0.311,1183.417,0.159792,-460.140836,-460.132653,-460.131709,-460.173405,31.89,-1797.0207411331,-1808.772102176,-1819.441010194,-1667.691136233 -gdb_96107,CC12CC1CCCC2O,2.11964,1.70166,1.17913,1.4478,84.97,-0.2577,0.0738,0.3315,1162.5955,0.20722,-388.300037,-388.291108,-388.290164,-388.332933,35.806,-2169.58726714,-2184.4259724631,-2197.466864501,-2014.2329814831 -gdb_96108,CC12CC1COCC2O,2.16944,1.74048,1.21169,0.335,77.89,-0.2421,0.068,0.3101,1107.715,0.183349,-424.215544,-424.206855,-424.205911,-424.248302,34.19,-1980.2339163541,-1993.4454908401,-2005.3003908681,-1837.9079725551 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-gdb_96301,CN1CCNCC(=O)C1,2.17193,1.5384,1.00854,2.9121,80.35,-0.2148,-0.0162,0.1986,1227.1608,0.184066,-420.404382,-420.395481,-420.394537,-420.43813,33.821,-1937.856351057,-1950.9342661261,-1962.789166154,-1795.791451002 -gdb_96302,CN1CCOCC(=O)C1,2.11595,1.62428,0.99447,2.786,76.24,-0.2201,-0.0185,0.2016,1211.1607,0.171354,-440.282131,-440.27338,-440.272436,-440.316078,32.777,-1873.413686793,-1885.697175468,-1896.9590794911,-1738.211225162 -gdb_96303,OC1CCCCC(=O)C1,2.07729,1.46667,0.95339,2.3457,78.35,-0.2374,-0.0151,0.2223,1263.4367,0.183421,-424.260187,-424.251286,-424.250342,-424.294218,34.179,-2008.247800641,-2021.3263432191,-2033.181243247,-1866.7206757991 -gdb_96304,OC1CCCNC(=O)C1,2.09076,1.53332,0.95988,2.815,75.46,-0.2383,0.0304,0.2687,1230.0575,0.173131,-440.331426,-440.322774,-440.32183,-440.364714,33.442,-1904.3467429481,-1916.692355014,-1927.954259037,-1768.730752886 -gdb_96305,OC1CCCOC(=N)C1,1.99794,1.74431,1.0939,3.4387,76.24,-0.2521,0.0293,0.2814,1148.6901,0.172939,-440.296595,-440.288019,-440.287075,-440.330339,32.918,-1882.4899769691,-1894.8832797191,-1906.145183742,-1747.1601310111 -gdb_96306,OC1CCCOC(=O)C1,2.16861,1.53399,0.9799,3.1067,71.63,-0.259,0.0116,0.2706,1197.2704,0.160534,-460.204044,-460.195664,-460.19472,-460.237086,32.15,-1836.6843300051,-1848.3120717751,-1858.9809797931,-1707.651536862 -gdb_96307,OC1CCNCC(=O)C1,2.09259,1.53466,0.97732,2.0132,75.46,-0.2286,-0.0169,0.2117,1220.4187,0.172285,-440.299515,-440.290825,-440.289881,-440.333016,33.478,-1884.322303249,-1896.6440699731,-1907.905973996,-1748.839972604 -gdb_96308,OC1CCOCC(=O)C1,2.13424,1.53854,0.98456,1.1742,71.81,-0.2368,-0.0242,0.2125,1196.4843,0.159486,-460.178474,-460.169897,-460.168953,-460.21193,32.58,-1820.6389248751,-1832.143047372,-1842.81195539,-1691.865920458 -gdb_96309,OC1COCCC(=O)C1,2.10576,1.55603,0.98773,2.7157,71.76,-0.2409,-0.0173,0.2237,1195.9207,0.159382,-460.176937,-460.168249,-460.167305,-460.210962,32.644,-1819.6744435421,-1831.10891254,-1841.777820558,-1691.258491746 -gdb_96310,OC1COCOC(=N)C1,2.41457,1.53179,1.06033,2.5253,69.23,-0.2599,0.0056,0.2655,1130.5044,0.148481,-476.218516,-476.210105,-476.209161,-476.251583,31.616,-1697.1614689091,-1707.880577647,-1717.95648966,-1574.521737458 -gdb_96311,OC1COCOC(=O)C1,2.25488,1.57512,0.99986,4.2492,64.6,-0.2636,0.0058,0.2693,1141.8536,0.136661,-496.125232,-496.117086,-496.116142,-496.158168,30.516,-1650.8958578481,-1660.892703727,-1670.375619735,-1534.911486851 -gdb_96312,CC1=CC(O)CCCC1,2.01337,1.45191,0.91802,1.607,88.02,-0.2277,0.023,0.2506,1346.7769,0.206618,-388.310254,-388.300939,-388.299995,-388.34389,36.509,-2175.998526593,-2190.5950134421,-2203.63590548,-2021.108597596 -gdb_96313,CC1=CC(O)CCOC1,2.08077,1.48863,0.93018,1.929,81.2,-0.2349,0.0113,0.2461,1293.3117,0.182635,-424.224851,-424.215763,-424.214819,-424.258486,34.917,-1986.0741426171,-1999.035341012,-2010.89024104,-1844.298524211 -gdb_96314,CC1=CC(O)COCC1,2.25868,1.46838,1.05005,2.3697,81.03,-0.2361,0.0117,0.2477,1222.6255,0.183274,-424.228023,-424.219002,-424.218058,-424.261872,34.512,-1988.0646011651,-2001.067842663,-2012.922742691,-1846.423269685 -gdb_96315,CC1CCCCC(C)=C1,1.97368,1.44804,0.91073,0.3465,95.63,-0.2225,0.0298,0.2522,1404.579,0.230215,-352.38569,-352.376118,-352.375174,-352.41953,37.683,-2359.6685283661,-2375.8814783991,-2390.108362447,-2191.7916731051 -gdb_96316,CC1CCCOC(C)=N1,2.12519,1.55679,0.96385,1.7029,84.94,-0.2356,0.0188,0.2544,1292.6628,0.194386,-404.375111,-404.365795,-404.364851,-404.409042,35.446,-2068.0927064621,-2081.7993855491,-2094.247281582,-1919.7652665871 -gdb_96317,CC1CCOCC(C)=C1,2.03776,1.48477,0.92246,1.1149,88.81,-0.2302,0.0172,0.2474,1351.0292,0.206185,-388.301164,-388.291808,-388.290863,-388.335067,36.112,-2170.2944697831,-2184.8652287631,-2197.905493292,-2015.572085689 -gdb_96318,CC1COCCC(C)=C1,2.17132,1.46417,1.03654,1.1084,88.62,-0.2262,0.025,0.2512,1275.951,0.206558,-388.303334,-388.294006,-388.293062,-388.337129,35.931,-2171.6561643131,-2186.2444935451,-2199.285385583,-2016.866009247 -gdb_96319,CC1COCOC(C)=N1,2.20265,1.59242,0.97797,0.9709,77.81,-0.2396,0.0146,0.2542,1238.8466,0.170816,-440.300812,-440.29178,-440.290836,-440.334638,33.67,-1885.1361824221,-1897.243341068,-1908.505245091,-1749.857792202 -gdb_96320,CC1COCOC(N)=N1,2.2509,1.6185,0.99522,1.198,74.35,-0.2255,0.0402,0.2658,1194.3978,0.160614,-456.360097,-456.351425,-456.350481,-456.393277,33.173,-1773.7338821431,-1785.177763776,-1795.846671794,-1644.4274950761 -gdb_96321,CC1OCCCC(C)=C1,2.12498,1.46255,0.93373,1.3963,88.87,-0.2291,0.0184,0.2475,1342.0637,0.206053,-388.30605,-388.296725,-388.295781,-388.339767,36.216,-2173.3604787571,-2187.950690516,-2200.991582554,-2018.521377989 -gdb_96322,CC1OCOCC(C)=C1,2.18448,1.50018,0.94114,2.0864,82.4,-0.2399,0.0152,0.2551,1294.0597,0.18221,-424.22892,-424.219736,-424.218792,-424.263322,34.498,-1988.6274767381,-2001.528434269,-2013.383334297,-1847.3331577351 -gdb_96323,CC1CC(C)OCCO1,2.3019,1.4034,0.97232,0.8013,82.47,-0.2369,0.0834,0.3202,1303.241,0.205881,-425.431829,-425.422488,-425.421544,-425.465505,36.188,-2115.6120805051,-2130.1916246111,-2143.232516649,-1960.4912281961 -gdb_96324,CC1CC(O)CCCO1,2.15877,1.4093,0.94627,1.177,81.73,-0.2426,0.0776,0.3203,1312.123,0.206609,-425.435706,-425.426398,-425.425454,-425.469284,36.386,-2118.0449328981,-2132.645184801,-2145.686076839,-1962.862584707 -gdb_96325,CC1CC(O)COCO1,2.31833,1.50269,1.1219,2.6891,74.44,-0.2566,0.0741,0.3307,1170.4623,0.183374,-461.364256,-461.355378,-461.354433,-461.397823,34.207,-1936.8761819991,-1949.968529775,-1961.822802294,-1794.801869309 -gdb_96326,CC1CCCCC(C)C1,1.88575,1.4043,0.88237,0.131,95.66,-0.2937,0.0803,0.374,1461.6317,0.254199,-353.586119,-353.576207,-353.575262,-353.620307,39.071,-2485.096909813,-2502.8736122741,-2518.285860823,-2304.0674659121 -gdb_96327,CC1CCCCC(C)O1,1.86772,1.5696,0.93392,1.0597,89.33,-0.2399,0.0818,0.3217,1371.5019,0.229715,-389.513048,-389.503264,-389.50232,-389.54737,37.858,-2302.9109668251,-2318.9902574411,-2333.217141489,-2135.0805472301 -gdb_96328,CC1CCCCC(O)C1,1.90233,1.42291,0.88779,1.4753,88.41,-0.2583,0.0757,0.334,1403.8729,0.23076,-389.511676,-389.502051,-389.501107,-389.545607,37.828,-2302.0500244771,-2318.2290890241,-2332.455973072,-2133.9742488631 -gdb_96329,CC1CCCOC(C)C1,2.05598,1.42234,0.9199,1.1368,89.31,-0.2397,0.0814,0.3211,1385.0524,0.229898,-389.511233,-389.501558,-389.500614,-389.545188,37.698,-2301.7720379901,-2317.9197270871,-2332.146611135,-2133.7113225921 -gdb_96330,CC1CCCOC(C)O1,2.00066,1.60292,0.9704,1.6536,82.49,-0.2474,0.0827,0.3301,1299.7626,0.205998,-425.443253,-425.43382,-425.432876,-425.477207,36.11,-2122.7807433211,-2137.3025565991,-2150.3434486371,-1967.8343385141 -gdb_96331,CC1CCOCC(C)C1,1.9762,1.44042,0.9128,1.0916,89.07,-0.2404,0.0816,0.3219,1391.4689,0.230139,-389.506891,-389.497242,-389.496298,-389.540829,37.537,-2299.047393912,-2315.2113982431,-2329.438282291,-2130.976010861 -gdb_96332,CC1CCOCC(C)O1,1.94819,1.61339,0.96608,0.5582,82.68,-0.2375,0.0865,0.324,1303.2766,0.205711,-425.432615,-425.423101,-425.422157,-425.466598,36.322,-2116.1053025791,-2130.576287628,-2143.6171796661,-1961.177095533 -gdb_96333,CC1CCOCC(O)C1,1.99119,1.46033,0.91814,0.5277,81.78,-0.2409,0.074,0.3149,1334.7895,0.206668,-425.431102,-425.421719,-425.420775,-425.464841,36.321,-2115.1558814621,-2129.70907019,-2142.749962228,-1960.07456222 -gdb_96334,CC1COCCC(O)C1,1.974,1.45577,0.90733,1.072,81.63,-0.2416,0.074,0.3155,1340.2978,0.206405,-425.428726,-425.419185,-425.41824,-425.463037,36.441,-2113.6649200781,-2128.1189623841,-2141.159226913,-1958.942535984 -gdb_96335,CC1COCOC(C)C1,2.15971,1.4625,0.95421,0.9815,82.46,-0.2446,0.0874,0.332,1314.9989,0.206262,-425.439898,-425.430562,-425.429618,-425.473492,35.99,-2120.6754506261,-2135.258132277,-2148.299024315,-1965.503142579 -gdb_96336,OC1CCCCC(O)C1,1.92157,1.43917,0.89326,2.8388,81.11,-0.2564,0.0696,0.326,1347.5161,0.207203,-425.436271,-425.426863,-425.425919,-425.470088,36.662,-2118.399475483,-2132.9369764861,-2145.977868524,-1963.367101943 -gdb_96337,OC1CCOCC(O)C1,2.01025,1.47892,0.92436,1.8411,74.53,-0.2419,0.0708,0.3127,1278.3136,0.183109,-461.355131,-461.345976,-461.345032,-461.388694,35.166,-1931.150162374,-1944.0686901571,-1955.9235901851,-1789.073339648 -gdb_96338,CC1(C)CCCCC1O,2.07639,1.56357,1.15426,1.4251,87.88,-0.2581,0.0735,0.3316,1222.9311,0.229705,-389.522227,-389.51252,-389.511575,-389.555565,39.005,-2308.6708719361,-2324.7984807451,-2339.024737284,-2140.2229834851 -gdb_96339,CC1(C)CCOCC1O,2.15364,1.581,1.30268,1.7731,80.51,-0.2462,0.0715,0.3177,1132.0236,0.206362,-425.440082,-425.430894,-425.42995,-425.472972,36.902,-2120.7909122821,-2135.4664652651,-2148.5073573031,-1965.1768378991 -gdb_96340,CC1(C)COCCC1O,2.12736,1.61242,1.18972,1.8331,81.12,-0.2472,0.0729,0.3201,1162.6475,0.205778,-425.440982,-425.43149,-425.430546,-425.474229,37.388,-2121.3556703821,-2135.840460629,-2148.881352667,-1965.965616712 -gdb_96341,CC1(C)OCCCC1O,2.11594,1.63938,1.3377,1.7693,80.65,-0.244,0.0736,0.3175,1122.1233,0.206191,-425.444546,-425.435269,-425.434325,-425.477585,37.167,-2123.5921124581,-2138.21181714,-2151.252709178,-1968.071536916 -gdb_96342,CC1(C)OCOCC1O,2.19501,1.67302,1.35673,1.9702,73.54,-0.249,0.0751,0.3241,1072.0485,0.182333,-461.369323,-461.360318,-461.359374,-461.402163,35.473,-1940.0557701021,-1953.0684242351,-1964.9233242631,-1797.525258369 -gdb_96343,CC1(O)CCCCC1O,2.08643,1.60544,1.28907,1.9066,80.55,-0.2564,0.0607,0.3171,1138.9941,0.205768,-425.452413,-425.442845,-425.441901,-425.485644,38.063,-2128.528725761,-2142.9658253241,-2156.006717362,-1973.1286319471 -gdb_96344,CC1(O)CCOCC1O,2.20899,1.62259,1.33446,2.1952,73.67,-0.2461,0.0648,0.3109,1078.3802,0.182471,-461.372167,-461.363118,-461.362173,-461.404978,35.917,-1941.8404056981,-1954.825449435,-1966.679721954,-1799.2916962041 -gdb_96345,CC1(O)COCCC1O,2.14729,1.68682,1.3296,2.2979,73.71,-0.2443,0.0631,0.3073,1076.0953,0.182645,-461.371932,-461.362902,-461.361958,-461.404741,35.808,-1941.6929410831,-1954.6899074911,-1966.5448075191,-1799.142976571 -gdb_96346,CC1CCCCC1(C)C,1.99764,1.55098,1.13033,0.0853,94.8,-0.2824,0.0763,0.3587,1280.9422,0.253459,-353.593457,-353.5836,-353.582656,-353.626927,40.048,-2489.701570855,-2507.5127863111,-2522.925662369,-2308.2215754921 -gdb_96347,CC1CCCCC1(C)O,2.05771,1.56383,1.14476,1.3345,87.86,-0.2555,0.072,0.3275,1230.4202,0.229711,-389.524875,-389.515233,-389.514289,-389.558135,38.996,-2310.3325157681,-2326.5009126621,-2340.72779671,-2141.8356816151 -gdb_96348,CC1CCCOC1(C)C,2.01943,1.64264,1.17941,1.1653,88.18,-0.2392,0.0785,0.3176,1216.2864,0.229046,-389.517427,-389.507689,-389.506745,-389.550898,38.855,-2305.658828736,-2321.7669847661,-2335.993868814,-2137.2943989821 -gdb_96349,CC1CCOCC1(C)C,2.04591,1.59978,1.16481,1.2889,87.96,-0.2417,0.0774,0.3191,1220.3308,0.229506,-389.513154,-389.503488,-389.502544,-389.546565,38.472,-2302.977482779,-2319.1308194571,-2333.357703505,-2134.575402485 -gdb_96350,CC1CCOCC1(C)O,2.10725,1.61031,1.17837,0.5154,81.01,-0.2383,0.0707,0.309,1171.5296,0.2058,-425.443028,-425.433589,-425.432645,-425.476218,37.394,-2122.6395537961,-2137.15760202,-2150.198494058,-1967.213732113 -gdb_96351,CC1COCCC1(C)C,2.05236,1.57563,1.15396,1.3155,87.78,-0.2403,0.0749,0.3152,1226.1527,0.229423,-389.511285,-389.501608,-389.500664,-389.5447,38.561,-2301.804668458,-2317.951102537,-2332.177986585,-2133.4050982 -gdb_96352,CC1COCCC1(C)O,2.11499,1.58806,1.16748,1.8948,80.97,-0.2462,0.07,0.3162,1176.4133,0.205841,-425.441855,-425.432447,-425.431503,-425.474993,37.4,-2121.903485739,-2136.4409867421,-2149.48187878,-1966.445033588 -gdb_96353,CC1COCOC1(C)C,2.07353,1.67235,1.20586,1.9068,80.69,-0.254,0.0749,0.3288,1162.1018,0.205371,-425.441201,-425.431737,-425.430793,-425.474508,37.12,-2121.493094853,-2135.995455352,-2149.03634739,-1966.140691723 -gdb_96354,CC1OCCCC1(C)C,2.03932,1.63864,1.18362,1.1078,88.24,-0.2405,0.0782,0.3187,1211.8083,0.229143,-389.517389,-389.507666,-389.506722,-389.550849,38.677,-2305.634983394,-2321.752552059,-2335.979436107,-2137.263651041 -gdb_96355,CC1OCCCC1(C)O,2.0939,1.65362,1.19783,1.8905,81.33,-0.2435,0.0726,0.3161,1162.9092,0.205391,-425.44709,-425.437555,-425.436611,-425.480398,37.643,-2125.1884953541,-2139.646302714,-2152.687194752,-1969.836719733 -gdb_96356,CC1OCCOC1(C)C,2.056,1.73556,1.23223,0.1595,81.63,-0.2299,0.0836,0.3136,1150.393,0.204857,-425.439439,-425.429889,-425.428945,-425.47281,37.405,-2120.3874239951,-2134.83581872,-2147.876710758,-1965.0751814411 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-gdb_96629,CN=C(C(=O)NC=O)N,3.63543,0.95021,0.75705,5.1718,72.17,-0.2527,-0.0562,0.1965,1438.6368,0.122916,-471.264432,-471.254638,-471.253694,-471.299666,33.609,-1565.441682228,-1573.515213022,-1582.405133025,-1457.172534386 -gdb_96630,CN=C(N)C(=O)OC=N,3.24297,0.96411,0.74735,3.2653,73.41,-0.2479,-0.0566,0.1913,1470.4099,0.122359,-471.232235,-471.222468,-471.221524,-471.267687,33.694,-1545.237774955,-1553.328248492,-1562.218168495,-1437.105424075 -gdb_96631,C[NH+]=C(N)[C-](C#C)C#N,2.19371,1.34391,0.83926,6.871,86.64,-0.1925,-0.0036,0.1889,1320.2467,0.12264,-396.92568,-396.915402,-396.914458,-396.961058,36.292,-1626.223458986,-1633.994530442,-1642.884450445,-1518.556719784 -gdb_96632,C[NH+]=C(N)[C-](C#N)C#N,2.175,1.36606,0.84425,8.575,79.48,-0.2206,-0.02,0.2006,1289.9814,0.112734,-413.033514,-413.023703,-413.022758,-413.068569,33.914,-1545.286093148,-1552.4610310541,-1560.757327543,-1443.794042506 -gdb_96633,CN=C(N)C(C)(O)C#N,2.48306,1.20064,1.05,3.5751,75.15,-0.2577,-0.0108,0.2469,1239.0362,0.144928,-435.278107,-435.267677,-435.266733,-435.313335,37.66,-1710.356100652,-1719.808268719,-1729.884180732,-1588.968249656 -gdb_96634,CN=C(N)C(O)C#CC,2.89142,0.8253,0.7308,4.38,83.91,-0.2358,0.012,0.2477,1646.6498,0.156217,-419.178184,-419.166916,-419.165972,-419.216158,38.697,-1796.257690189,-1806.073185967,-1816.742093985,-1670.21560494 -gdb_96635,CC(=NC)N(C)C(=O)C,3.00456,1.10431,0.84847,1.8822,84.85,-0.2352,-0.0063,0.2289,1416.4336,0.179549,-420.442689,-420.431657,-420.430713,-420.479376,38.545,-1961.89433832,-1973.63503171,-1985.489931738,-1821.673687216 -gdb_96636,CC(=NC)N(C)C(=O)N,3.07639,1.11167,0.8454,2.4842,81.54,-0.2285,0.0085,0.2369,1384.5774,0.169188,-436.507411,-436.496666,-436.495722,-436.544001,38.028,-1853.903804474,-1864.935412694,-1876.197316717,-1719.999658964 -gdb_96637,C[NH+]=C(N)C(C)C([O-])=O,1.59297,1.23945,0.82613,0.7752,75.25,-0.1834,0.0465,0.2299,1454.253,0.15541,-456.398986,-456.386904,-456.38596,-456.439391,39.144,-1798.137079644,-1807.4411555871,-1818.110063605,-1673.364445102 -gdb_96638,C[NH+]=C(N)C(N)C([O-])=O,1.664,1.1478,0.97608,1.2441,71.63,-0.1753,0.0423,0.2175,1363.8976,0.14457,-472.441046,-472.429117,-472.428173,-472.480935,38.838,-1675.92593684,-1684.4368414071,-1694.51275342,-1557.206881621 -gdb_96639,CN=C(N)C(O)C(N)=O,2.53917,1.2481,0.91088,2.8748,71.15,-0.234,0.0122,0.2462,1282.1398,0.146964,-472.451249,-472.44143,-472.440486,-472.48602,36.089,-1682.3284111671,-1692.163359724,-1702.239271737,-1560.397764886 -gdb_96640,C[NH+]=C(N)C(O)C([O-])=O,2.47188,1.34115,0.93313,8.8784,68.69,-0.2283,-0.0283,0.2,1230.0398,0.134441,-492.329519,-492.320274,-492.31933,-492.363725,33.555,-1618.2126790921,-1627.519265071,-1637.002181079,-1502.665054359 -gdb_96641,CC(=O)N(C)C(=NC)N,3.19378,1.10732,0.83971,1.1039,81.29,-0.2189,-0.0002,0.2187,1395.392,0.169459,-436.509319,-436.498895,-436.497951,-436.544907,37.468,-1855.101091646,-1866.334130255,-1877.596034278,-1720.568182118 -gdb_96642,CC(=NC)N(C=N)C=N,2.2224,1.30835,0.88014,1.9251,85.05,-0.2339,-0.012,0.2219,1345.9185,0.158116,-415.393831,-415.38361,-415.382665,-415.429514,35.726,-1770.703013673,-1781.174883865,-1791.843164374,-1642.863115139 -gdb_96643,CC(=NC)N(C=N)C=O,2.23315,1.2908,0.88876,2.8302,79.38,-0.2548,-0.0234,0.2314,1322.9266,0.145576,-435.293169,-435.283067,-435.282123,-435.328869,34.795,-1719.80764121,-1729.465632229,-1739.541544242,-1598.715974462 -gdb_96644,CC(=NC)N(C=O)C=O,2.83792,1.10718,0.8334,6.4022,75.66,-0.2498,-0.0365,0.2133,1359.978,0.132366,-455.178684,-455.168497,-455.167553,-455.21491,34.28,-1660.23821184,-1668.95431185,-1678.437227858,-1546.214178959 -gdb_96645,CN=C(N)N(C=N)C=O,2.32343,1.32715,0.86433,2.8653,76.08,-0.2341,-0.03,0.2041,1304.0301,0.135771,-451.359413,-451.350035,-451.34909,-451.393839,33.606,-1612.772176062,-1621.995303344,-1631.477591843,-1497.258436815 -gdb_96646,CN=C(N)N(C=O)C=O,2.97419,1.09838,0.85288,6.7648,71.14,-0.2512,-0.0374,0.2138,1323.905,0.121994,-471.240205,-471.230432,-471.229487,-471.27538,33.764,-1550.239021685,-1558.325730168,-1567.215022662,-1441.932850812 -gdb_96647,CN=C(N)C1(CO1)C#C,2.38738,1.39364,0.96206,1.8494,77.7,-0.2356,0.0071,0.2427,1233.0563,0.133082,-417.947793,-417.938218,-417.937274,-417.982155,35.269,-1652.027884084,-1661.128647111,-1670.611563119,-1537.090198099 -gdb_96648,CN=C(N)C1(CO1)C#N,2.40619,1.40322,0.96745,5.5108,72.71,-0.2523,-0.0134,0.2389,1206.5027,0.12267,-434.052491,-434.043191,-434.042247,-434.086834,33.32,-1569.122650022,-1577.506797771,-1586.396717774,-1460.550415333 -gdb_96649,CN=C(N)C1(CO1)C=O,2.84893,1.20814,0.92527,3.9752,72.34,-0.2421,-0.0421,0.2,1262.3259,0.133356,-455.13005,-455.120464,-455.119519,-455.164836,34.115,-1629.719939134,-1638.8131720531,-1648.295460552,-1514.792293293 -gdb_96650,CN=C(C1=NCCO1)N,4.09635,1.04668,0.84827,1.7846,78.66,-0.2333,-0.0229,0.2104,1363.4239,0.148377,-435.287023,-435.277897,-435.276953,-435.321555,32.535,-1715.950970896,-1726.221410699,-1736.297322712,-1594.126373636 -gdb_96651,CC(=NC)N1CCC1=O,3.17876,1.14332,0.85901,1.5134,83.34,-0.2379,-0.015,0.2229,1350.928,0.157843,-419.243203,-419.233394,-419.23245,-419.27923,34.057,-1837.05769786,-1847.788729269,-1858.457637287,-1709.793852588 -gdb_96652,CN=C(N)N1CCC1=O,3.31381,1.16389,0.87714,0.8363,78.8,-0.2249,-0.0032,0.2217,1310.0668,0.147775,-435.304741,-435.295485,-435.294541,-435.339026,33.416,-1727.069175358,-1737.258038991,-1747.333951004,-1605.089583375 -gdb_96653,CN=C(C1OCCO1)N,3.07961,1.21025,1.01847,2.9089,73.34,-0.2311,0.0285,0.2596,1233.7663,0.159467,-456.339822,-456.330544,-456.3296,-456.374973,33.324,-1761.011137168,-1772.074748347,-1782.743656365,-1632.94157034 -gdb_96654,CC(=NC)NC(=N)C#N,3.79948,0.84752,0.69887,2.8994,84.67,-0.2457,-0.0573,0.1884,1562.2516,0.134623,-414.207402,-414.197291,-414.196347,-414.243966,34.612,-1654.059758226,-1662.82354892,-1672.306464928,-1540.143656893 -gdb_96655,CC(=NC)NC(=O)C#C,3.85729,0.85285,0.70444,1.727,85.16,-0.2476,-0.0446,0.203,1562.9227,0.132838,-418.006701,-417.996412,-417.995468,-418.043081,35.454,-1688.993184256,-1697.6459058571,-1707.128821865,-1575.321811433 -gdb_96656,CC(=NC)OC(=O)C#C,4.0681,0.85476,0.81489,2.0116,76.76,-0.2639,-0.047,0.2169,1453.6289,0.11966,-437.875592,-437.865462,-437.864517,-437.91172,34.588,-1618.99204527,-1626.855988058,-1635.745280552,-1511.900104312 -gdb_96657,CC(=NC)OC(=O)C#N,4.01442,0.85205,0.81895,5.1138,71.13,-0.2823,-0.0725,0.2098,1427.3066,0.108949,-453.974342,-453.964452,-453.963508,-454.010562,32.846,-1532.354387676,-1539.479752371,-1547.776676369,-1431.697551513 -gdb_96658,CN=C(N)NC(=N)C#N,2.50531,1.23665,0.88974,4.8934,77.29,-0.2447,-0.0474,0.1973,1287.2706,0.124097,-430.263795,-430.25408,-430.253136,-430.299209,34.087,-1540.842701919,-1548.965805924,-1557.855725927,-1432.582339203 -gdb_96659,CN=C(N)NC(=O)C#C,4.32836,0.8537,0.7171,0.7796,80.56,-0.2267,-0.0487,0.178,1519.5672,0.122554,-434.071523,-434.061778,-434.060834,-434.106437,34.749,-1581.06540131,-1589.170307554,-1598.060227557,-1472.85147426 -gdb_96660,CC(=NC)NC(=N)C=O,2.56809,1.14904,0.8351,4.8797,81.91,-0.2408,-0.0537,0.1871,1378.8516,0.145326,-435.283831,-435.273463,-435.272519,-435.321742,35.167,-1713.947962168,-1723.439035793,-1733.514947806,-1594.243717819 -gdb_96661,CC(=NC)NC(=O)C=O,3.17444,0.92876,0.72491,1.6507,78.31,-0.2544,-0.0867,0.1676,1515.0798,0.133148,-455.187689,-455.177567,-455.176623,-455.224037,34.175,-1665.888930385,-1674.64581848,-1684.128734488,-1551.941453602 -gdb_96662,CC(=NC)OC(=O)C=O,4.29538,0.80449,0.76913,4.1075,70.35,-0.265,-0.0887,0.1763,1504.1373,0.119516,-475.049065,-475.038908,-475.037964,-475.085679,33.689,-1591.172061264,-1599.0184338,-1607.908353803,-1484.129066008 -gdb_96663,CN=C(N)NC(=O)C=O,3.49381,0.92709,0.73689,1.7992,73.9,-0.2329,-0.0923,0.1405,1473.7926,0.12288,-471.251897,-471.24232,-471.241375,-471.286805,33.505,-1557.575856913,-1565.78555716,-1574.674849654,-1449.102141137 -gdb_96664,CC(=NC)OC(C)(C)C,2.63927,1.05827,0.91964,0.8079,88.79,-0.2374,0.0333,0.2707,1459.0508,0.212485,-405.571284,-405.559408,-405.558464,-405.608391,42.645,-2190.850409605,-2204.7277711401,-2218.361659183,-2031.144976542 -gdb_96665,CN=C(C)OC(C)C#C,3.10672,0.89212,0.79816,1.1632,85.43,-0.2434,0.0248,0.2681,1534.7687,0.166135,-403.122815,-403.111621,-403.110677,-403.160378,38.818,-1910.117315712,-1920.868427409,-1932.130331432,-1777.439950297 -gdb_96666,CN=C(C)OC(C)C#N,3.02419,0.89975,0.80435,4.587,80.43,-0.2628,0.0107,0.2734,1502.9039,0.15596,-419.229751,-419.218934,-419.21799,-419.267004,36.76,-1828.6164467921,-1838.714949129,-1849.383857147,-1702.121927554 -gdb_96667,CN=C(C)OC(C)C=O,3.25568,0.83865,0.75823,3.4826,80.03,-0.2504,-0.0249,0.2255,1577.9511,0.166041,-440.304384,-440.293178,-440.292233,-440.342255,37.717,-1887.3776445701,-1898.12059865,-1909.381875164,-1754.637528255 -gdb_96668,CC(=NC)OC1(CC1)C,2.7453,1.08082,0.97101,0.8693,85.46,-0.2389,0.034,0.273,1383.9234,0.190608,-404.345818,-404.335027,-404.334083,-404.38221,38.716,-2049.711085325,-2062.4921886371,-2074.94008467,-1902.927945099 -gdb_96669,CN=C(C)OC1CC1C,2.77012,0.97706,0.91181,0.9194,85.97,-0.236,0.0337,0.2697,1464.3003,0.191202,-404.34367,-404.332861,-404.331916,-404.380686,38.15,-2048.363195993,-2061.133004143,-2073.580272667,-1901.971621383 -gdb_96670,CN=C(C)OC1CC1O,2.96225,0.94219,0.89532,2.295,79.34,-0.2329,0.0238,0.2567,1441.9895,0.16733,-440.263263,-440.252649,-440.251705,-440.300689,37.041,-1861.573846981,-1872.688286389,-1883.950190412,-1728.554489161 -gdb_96671,CC(=NC)OC1CCC1,3.41967,0.91557,0.78016,0.8249,86.3,-0.2391,0.0351,0.2742,1560.9664,0.192531,-404.349354,-404.339084,-404.33814,-404.385736,36.487,-2051.929957149,-2065.03799265,-2077.485888683,-1905.140541833 -gdb_96672,CC(=NC)OC1COC1,3.47081,0.93843,0.79609,2.757,78.44,-0.2442,0.0249,0.2691,1483.4457,0.168644,-440.265817,-440.255659,-440.254714,-440.302679,34.674,-1863.1765049671,-1874.577088479,-1885.838364993,-1729.803232071 -gdb_96673,CC#CCOC(=NC)C,5.14159,0.58502,0.53218,0.8138,89.55,-0.2414,0.0337,0.2751,2113.4907,0.166679,-403.130449,-403.118797,-403.117853,-403.170453,38.227,-1914.907719418,-1925.371431993,-1936.633336016,-1783.762103472 -gdb_96674,C[NH+]=C(C)NCC([O-])=O,3.88473,0.75048,0.63673,7.9098,77.23,-0.2425,0.0111,0.2536,1717.8498,0.15744,-456.391812,-456.381415,-456.380471,-456.428387,35.967,-1793.6353300781,-1803.9967586861,-1814.665666704,-1666.459336066 -gdb_96675,CC(=O)COC(=NC)C,3.72511,0.76647,0.6461,2.0992,79.43,-0.243,-0.0112,0.2318,1756.008,0.165614,-440.3097,-440.298158,-440.297214,-440.350142,37.848,-1890.7134824141,-1901.24559347,-1912.507497493,-1759.586691738 -gdb_96676,CC(=NC)OCC(=O)N,3.7545,0.77182,0.65499,2.8223,76.22,-0.2422,0.0278,0.27,1705.7601,0.15577,-456.379542,-456.3683,-456.367355,-456.418324,37.496,-1785.9357946481,-1795.766978151,-1806.43525866,-1660.144712999 -gdb_96677,C[NH+]=C(N)CCC([O-])=O,4.48305,0.78358,0.69757,8.893,74.55,-0.2328,0.0111,0.244,1598.4176,0.158753,-456.399822,-456.389867,-456.388923,-456.435792,34.937,-1798.661677168,-1809.300464754,-1819.969372772,-1671.106040211 -gdb_96678,C[NH+]=C(N)NCC([O-])=O,4.6987,0.71121,0.6254,8.1724,73.49,-0.2322,0.028,0.2603,1724.4324,0.147019,-472.448527,-472.438405,-472.437461,-472.484796,35.412,-1680.620331669,-1690.265144999,-1700.341057012,-1559.62969387 -gdb_96679,C[NH+]=C(N)OCC([O-])=O,4.795,0.70895,0.6226,16.7373,72.04,-0.1667,-0.0277,0.1391,1721.3005,0.13283,-492.271777,-492.261109,-492.260165,-492.309476,35.944,-1581.979054414,-1590.392695086,-1599.875611094,-1468.623318618 -gdb_96680,CC(C)COC(=NC)C,3.33255,0.74138,0.64629,0.9311,89.64,-0.2409,0.0343,0.2752,1867.4952,0.21347,-405.569396,-405.557387,-405.556443,-405.609378,41.346,-2189.665672613,-2203.459575451,-2217.093463494,-2031.764327925 -gdb_96681,CN=C(C)OCC(C)O,3.33993,0.73895,0.64424,2.0505,82.63,-0.2456,0.0327,0.2783,1811.1338,0.190231,-441.493098,-441.481459,-441.480514,-441.531329,40.115,-2005.454758082,-2017.703106253,-2030.150374777,-1859.569583235 -gdb_96682,CC(=NC)OCC1CC1,3.96589,0.72706,0.6492,0.7895,86.82,-0.2402,0.0377,0.2779,1811.731,0.191863,-404.343483,-404.332707,-404.331763,-404.381201,37.442,-2048.24585181,-2061.0363677571,-2073.48426379,-1902.294788518 -gdb_96683,CN=C(C)OCC1CN1,4.04441,0.73119,0.65267,1.5736,83.32,-0.241,0.032,0.273,1774.1108,0.180718,-420.382881,-420.37228,-420.371336,-420.420505,36.4,-1924.364280048,-1936.375429817,-1948.230329845,-1784.731604877 -gdb_96684,CN=C(C)OCC1CO1,4.14403,0.72327,0.64675,1.5782,79.8,-0.2458,0.0324,0.2782,1766.042,0.167783,-440.264167,-440.253634,-440.252689,-440.301825,35.715,-1862.141115117,-1873.306382754,-1884.567659268,-1729.267339385 -gdb_96685,CC(=NC)OCCC#C,4.0922,0.65861,0.57537,1.4983,85.27,-0.2467,0.0312,0.2779,1921.3235,0.166865,-403.123698,-403.112536,-403.111592,-403.161666,38.087,-1910.671406159,-1921.442598144,-1932.704502167,-1778.248181889 -gdb_96686,CC(=NC)OCCC#N,4.13902,0.65511,0.57363,4.9756,80.23,-0.2574,0.0201,0.2775,1889.4062,0.156591,-419.231522,-419.220719,-419.219775,-419.269385,36.009,-1829.727765231,-1839.835052694,-1850.503960712,-1703.616026483 -gdb_96687,CC(=NC)OCCC=O,4.28192,0.60523,0.54306,3.4391,80.54,-0.2504,-0.0256,0.2248,2010.6837,0.166642,-440.30017,-440.288959,-440.288015,-440.33903,36.932,-1884.733321644,-1895.473138179,-1906.735042202,-1752.61381173 -gdb_96688,CC(=O)C(=NC)N1CC1,2.10539,1.49898,0.98539,2.0864,81.18,-0.2306,-0.0528,0.1777,1250.5579,0.156439,-419.190617,-419.180615,-419.179671,-419.226458,35.096,-1804.059509586,-1814.669431758,-1825.338339776,-1676.67894764 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-gdb_96737,CN=C(CC#C)OC=O,1.88457,1.42423,0.90232,2.2266,74.04,-0.2726,-0.017,0.2555,1283.495,0.119912,-437.869077,-437.858993,-437.858049,-437.905478,34.114,-1614.903824135,-1622.7966323371,-1631.68655234,-1507.9831931341 -gdb_96738,CN=C(CC#N)NC=O,1.99592,1.28374,0.78884,6.4905,74.88,-0.2713,-0.0419,0.2294,1371.514,0.122792,-434.103948,-434.09429,-434.093346,-434.139602,32.839,-1601.412380635,-1609.571880162,-1618.461800165,-1493.6628102451 -gdb_96739,CN=C(CC#N)OC=O,1.92152,1.37531,0.89305,4.2174,69.15,-0.2912,-0.0352,0.256,1273.2611,0.109569,-453.974192,-453.964487,-453.963543,-454.010348,32.076,-1532.260261326,-1539.5017151861,-1547.798639184,-1431.563264587 -gdb_96740,CN=C(CC=O)NC=O,1.8647,1.24423,0.76355,5.5636,75.28,-0.2428,-0.0357,0.2071,1430.3054,0.133093,-455.176602,-455.166613,-455.165668,-455.213093,33.674,-1658.931738102,-1667.772084894,-1677.254373393,-1545.073995106 -gdb_96741,CN=C(CC=O)OC=O,2.92759,0.88144,0.71519,1.5332,69.82,-0.2617,-0.0318,0.2298,1510.8503,0.119744,-475.047099,-475.037057,-475.036113,-475.083855,33.021,-1589.9383785701,-1597.856914641,-1606.7468346441,-1482.984489592 -gdb_96742,CN=C(NC=O)NC=O,1.98299,1.3845,0.81951,5.1376,73.48,-0.241,-0.0397,0.2013,1329.5032,0.123162,-471.253114,-471.243595,-471.242651,-471.288582,32.332,-1558.339535366,-1566.585631135,-1575.475551138,-1450.21722463 -gdb_96743,CN=C(C#N)NCC#C,3.29734,0.83612,0.67283,2.5437,81.95,-0.2474,-0.0421,0.2053,1595.857,0.121606,-396.900161,-396.88998,-396.889036,-396.936222,34.92,-1610.210056815,-1618.041996644,-1626.931916647,-1502.97190626 -gdb_96744,CN=C(C#N)NCC#N,3.30977,0.83335,0.67261,2.8115,76.61,-0.2668,-0.0572,0.2096,1564.6061,0.111356,-413.004377,-412.994618,-412.993674,-413.040231,32.793,-1527.002363415,-1534.209931789,-1542.506855787,-1426.011692464 -gdb_96745,CN=C(C#C)OCC#C,3.25288,0.8733,0.69436,1.0267,83.02,-0.2571,-0.0285,0.2286,1565.3152,0.119821,-400.67104,-400.660972,-400.660028,-400.706718,35.189,-1627.309677065,-1635.21315292,-1644.103072923,-1520.191380729 -gdb_96746,CN=C(C#N)OCC#C,3.34851,0.86586,0.69386,3.1338,77.52,-0.2805,-0.053,0.2275,1543.5759,0.109407,-416.772391,-416.762662,-416.761717,-416.807861,33.26,-1542.3041703801,-1549.531191533,-1557.827488022,-1441.432726139 -gdb_96747,CN=C(C#C)OCC#N,3.24592,0.87498,0.69512,4.6935,77.7,-0.2732,-0.0429,0.2303,1532.1931,0.109515,-416.776115,-416.766423,-416.765479,-416.811619,33.106,-1544.641013896,-1551.891252882,-1560.18817688,-1443.790904961 -gdb_96748,CN=C(C#N)OCC#N,3.34719,0.86635,0.69413,4.5285,72.18,-0.3031,-0.0685,0.2347,1511.5822,0.099052,-432.875358,-432.865989,-432.865045,-432.910664,31.24,-1458.312718239,-1464.876462379,-1472.580390372,-1363.715736489 -gdb_96749,CN=C(C=O)NCC#C,3.98186,0.77352,0.65341,2.402,81.56,-0.2346,-0.0706,0.164,1645.2227,0.131951,-417.968207,-417.957815,-417.956871,-418.004639,35.725,-1664.83785281,-1673.425940984,-1682.908856992,-1551.199110455 -gdb_96750,CN=C(C=O)NCC#N,4.00521,0.77114,0.65276,1.6693,76.08,-0.2498,-0.0839,0.166,1612.9611,0.12166,-434.07366,-434.063649,-434.062705,-434.110021,33.619,-1582.406388043,-1590.344376893,-1599.234296896,-1475.100466516 -gdb_96751,CN=C(C=O)OCC#C,3.99814,0.80265,0.674,1.3781,76.62,-0.2478,-0.0772,0.1706,1590.9628,0.119753,-437.845183,-437.835118,-437.834173,-437.881383,34.188,-1599.9101240891,-1607.814854962,-1616.704147456,-1492.863363779 -gdb_96752,CN=C(C=O)OCC#N,4.00014,0.80293,0.67428,2.72,71.27,-0.2637,-0.0908,0.1729,1557.5373,0.109399,-453.949573,-453.939869,-453.938924,-453.985609,32.164,-1516.811617255,-1524.053698624,-1532.349995113,-1416.039319436 -gdb_96753,CN=C(C#N)NCC=O,3.06894,0.95859,0.7668,1.7757,75.7,-0.249,-0.0521,0.1969,1422.8873,0.121721,-434.079284,-434.069291,-434.068346,-434.1152,33.721,-1585.935498659,-1593.8847826711,-1602.774075165,-1478.350335627 -gdb_96754,CN=C(C#C)OCC=O,3.31388,0.80674,0.65404,3.4598,76.87,-0.2607,-0.0356,0.2251,1630.246,0.11934,-437.851084,-437.840845,-437.839901,-437.888205,34.226,-1603.6130546981,-1611.408599005,-1620.298519008,-1497.144230177 -gdb_96755,CN=C(C#N)OCC=O,3.40209,0.79954,0.65262,2.0575,71.43,-0.2748,-0.0604,0.2144,1609.633,0.108943,-453.951766,-453.941888,-453.940944,-453.988381,32.335,-1518.1877444921,-1525.320639295,-1533.617563293,-1417.778774384 -gdb_96756,CN=C(C=O)NCC=O,3.43271,0.80202,0.70327,2.2216,76.07,-0.2335,-0.0783,0.1552,1568.8181,0.131701,-455.14708,-455.136598,-455.135654,-455.184594,34.804,-1640.406417404,-1648.937402259,-1658.420318267,-1527.190616115 -gdb_96757,CN=C(C=O)OCC=O,4.04025,0.74486,0.63383,1.0851,70.37,-0.2556,-0.084,0.1716,1659.7258,0.119164,-475.02453,-475.014249,-475.013305,-475.062449,33.278,-1575.7761279491,-1583.5446893691,-1592.434609372,-1469.552031938 -gdb_96758,CN=C1C(O)C(C)N1C,2.17317,1.44819,0.97425,2.8713,83.5,-0.2136,0.0352,0.2488,1287.6791,0.180141,-420.393855,-420.382937,-420.381992,-420.430771,37.715,-1931.250563814,-1943.06279323,-1954.917065749,-1791.173612271 -gdb_96759,CN=C1N(C)C2CC12O,2.41126,1.51403,1.07156,2.4645,79.72,-0.2094,0.0131,0.2225,1177.0796,0.157014,-419.150135,-419.140485,-419.139541,-419.184562,35.075,-1778.656690248,-1789.487495588,-1800.156403606,-1650.388830576 -gdb_96760,CN=C1C(O)C2CCN12,2.66006,1.5085,1.15097,2.1232,78.59,-0.2203,0.0062,0.2266,1122.9359,0.159094,-419.157137,-419.148263,-419.147319,-419.190856,32.603,-1783.050508266,-1794.36826059,-1805.037168608,-1654.338372222 -gdb_96761,CN=C1C2OCC2N1C,2.81764,1.42725,1.08643,3.8028,79.62,-0.217,0.0172,0.2342,1162.4834,0.158856,-419.157492,-419.14856,-419.147616,-419.191379,32.189,-1783.273273961,-1794.554630763,-1805.223538781,-1654.666559429 -gdb_96762,CN=C1C(=O)C=CN1C,2.23388,1.78883,1.00573,3.8736,81.84,-0.2152,-0.0732,0.142,1154.5393,0.13536,-418.041742,-418.032514,-418.03157,-418.077081,32.014,-1710.981727125,-1720.300235775,-1729.783151783,-1596.657117433 -gdb_96763,CN=C1C(C)N=CN1C,2.25202,1.60971,1.00489,3.4342,84.3,-0.2148,0.0001,0.2149,1225.4456,0.17074,-399.347769,-399.337993,-399.337049,-399.382902,34.638,-1890.402865459,-1902.043157409,-1913.305061432,-1755.840463008 -gdb_96764,CN=C1N(C)CC11CO1,2.45913,1.40243,0.96907,3.4476,81.51,-0.2168,0.0203,0.2371,1254.0525,0.157373,-419.161895,-419.152173,-419.151229,-419.197512,33.804,-1786.036196088,-1796.82182078,-1807.490728798,-1658.515072126 -gdb_96765,CN=C1C(C)CN1C=O,2.28533,1.39596,0.92096,3.6247,82.27,-0.2468,-0.0216,0.2251,1290.4483,0.158239,-419.228084,-419.218494,-419.21755,-419.262994,33.911,-1827.5703892891,-1838.4388451691,-1849.107753187,-1699.605616464 -gdb_96766,CN=C1C(O)CN1C=N,2.29416,1.41967,0.91878,2.4672,80.19,-0.2317,-0.017,0.2147,1259.911,0.147048,-435.248796,-435.239273,-435.238329,-435.283655,33.62,-1691.9631843531,-1701.984503083,-1712.060415096,-1570.343782536 -gdb_96767,CN=C1C(O)CN1C=O,2.32969,1.41339,0.92246,2.0323,74.9,-0.2555,-0.0317,0.2237,1235.2938,0.134621,-455.149518,-455.140141,-455.139196,-455.184298,32.669,-1641.936284346,-1651.160666646,-1660.6429551451,-1527.004873451 -gdb_96768,CN=C1C(=O)CCN1C,2.15259,1.69912,0.9761,3.3524,82.98,-0.2127,-0.0549,0.1578,1217.9682,0.158537,-419.236644,-419.226913,-419.225969,-419.27247,33.658,-1832.941866329,-1843.7218434401,-1854.390751458,-1705.551891748 -gdb_96769,CN=C1C(O)C2C(C)N12,2.36135,1.4356,1.25205,2.6537,78.32,-0.2314,0.0033,0.2347,1125.755,0.15803,-419.154896,-419.145644,-419.1447,-419.188596,34.285,-1781.644260597,-1792.724814519,-1803.393722537,-1652.920201882 -gdb_96770,CN=C1C2C3N=CN1C23,3.80003,1.54025,1.32669,1.5329,75.24,-0.2359,-0.0285,0.2074,973.444,0.125546,-396.875578,-396.868537,-396.867592,-396.90706,27.337,-1594.784003068,-1604.586321157,-1613.475613651,-1484.672488802 -gdb_96771,CN=C1N2C3CC1(O)C23,2.83239,1.59169,1.21547,1.121,75.34,-0.2425,0.02,0.2625,1052.1532,0.135575,-417.938275,-417.930305,-417.929361,-417.970639,30.579,-1646.055253422,-1656.163168394,-1665.646084402,-1529.863804455 -gdb_96772,CN=C1C2OCC3C2N13,3.29528,1.53063,1.31505,2.3853,74.38,-0.2313,0.0075,0.2388,1008.3849,0.137035,-417.951122,-417.943748,-417.942804,-417.983055,28.27,-1654.116861545,-1664.598771881,-1674.081687889,-1537.654956199 -gdb_96773,CN=C1C(O)C2(C)CN12,2.95549,1.27433,1.07396,4.0394,79.91,-0.2344,0.0059,0.2403,1205.2146,0.157323,-419.160299,-419.150817,-419.149873,-419.194294,34.822,-1785.0346917241,-1795.970918576,-1806.639826594,-1656.495748164 -gdb_96774,CN=C1N2CC2C1(C)O,2.32199,1.5133,1.18597,1.584,78.81,-0.2344,0.0056,0.2399,1141.8405,0.1572,-419.160169,-419.150735,-419.149791,-419.194011,34.93,-1784.953115554,-1795.919462838,-1806.588370856,-1656.318163117 -gdb_96775,CN=C1N2CC2C11CN1,2.47363,1.59457,1.10836,1.7276,80.89,-0.2389,0.0021,0.241,1130.4495,0.147941,-398.052254,-398.043944,-398.043,-398.085203,31.141,-1705.307163238,-1716.0902778941,-1726.166189907,-1582.745242903 -gdb_96776,CN=C1N2CC2C11CO1,2.54745,1.56144,1.10181,2.9039,77.1,-0.2402,-0.0069,0.2332,1120.7946,0.13493,-417.928983,-417.920777,-417.919833,-417.961868,30.474,-1640.224439794,-1650.184262642,-1659.66717865,-1524.359923016 -gdb_96777,CN=C1C(C#N)C2CN12,1.98469,1.84923,1.09231,2.0236,76.47,-0.258,-0.0138,0.2441,1103.1359,0.124083,-396.891054,-396.882756,-396.881812,-396.92425,30.137,-1604.495332352,-1613.508871628,-1622.398791631,-1495.459368512 -gdb_96778,CN=C1C2CC2N1C=O,2.34798,1.63933,1.04942,3.7886,78.74,-0.2474,-0.0155,0.2319,1136.5938,0.135402,-417.992443,-417.984035,-417.983091,-418.025777,30.766,-1680.046160934,-1689.8792269641,-1699.362142972,-1564.463395697 -gdb_96779,CN=C1C2OC2C2CN12,3.19545,1.53906,1.20046,2.1816,75.57,-0.237,-0.0095,0.2274,1045.5822,0.136702,-417.959171,-417.951693,-417.950749,-417.991176,28.824,-1659.1676814861,-1669.584330886,-1679.067246894,-1542.750956788 -gdb_96780,CN=C1N2CC2CC1=O,2.80313,1.5637,1.08709,2.5741,77.44,-0.226,-0.0732,0.1528,1106.7697,0.135585,-417.999002,-417.990718,-417.989773,-418.032842,30.393,-1684.161992465,-1694.0728696111,-1703.55515811,-1568.896746782 -gdb_96781,CN=C1N2CC3C2C13O,2.78031,1.61857,1.17973,1.2996,75.63,-0.2307,0.0204,0.2511,1061.5477,0.135553,-417.921483,-417.913503,-417.912559,-417.953832,30.599,-1635.518122294,-1645.619762176,-1655.102678184,-1519.317260692 -gdb_96782,CN=C1C2OC3CN1C23,3.64829,1.47561,1.29478,2.3591,75.16,-0.2256,-0.0063,0.2192,1011.8094,0.136885,-417.926666,-417.919448,-417.918504,-417.958396,27.909,-1638.7705014411,-1649.350303181,-1658.833219189,-1522.181211768 -gdb_96783,CN=C1C=CC(=O)N1C,3.2502,1.31658,0.94805,3.1412,82.89,-0.243,-0.0753,0.1677,1210.5299,0.13613,-418.0633,-418.054445,-418.053501,-418.097084,31.56,-1724.5095661471,-1734.062135654,-1743.545051662,-1609.20917996 -gdb_96784,CN=C1C=CCN1C=O,1.98602,1.82447,0.96224,5.4011,82.04,-0.2293,-0.0392,0.1902,1193.0007,0.135783,-418.041287,-418.032621,-418.031677,-418.075234,30.817,-1710.6962105301,-1720.3673792381,-1729.850295246,-1595.4981083101 -gdb_96785,CN=C1NC(=O)C(C)=C1,3.61593,1.12206,0.86553,1.201,84.11,-0.2525,-0.0674,0.1851,1320.5912,0.135418,-418.0745,-418.065316,-418.064372,-418.109324,32.408,-1731.537666947,-1740.883785993,-1750.366702001,-1616.88989012 -gdb_96786,CN=C1C=C(C(=O)N1)N,3.7639,1.13415,0.87679,1.1534,82.49,-0.2175,-0.0518,0.1657,1275.4457,0.124884,-434.13001,-434.12119,-434.120245,-434.163877,32.315,-1617.766520193,-1626.451872262,-1635.341164756,-1508.89559122 -gdb_96787,CC1=CC(=NC)OC1=O,3.67514,1.15426,0.88797,2.432,80.54,-0.268,-0.0784,0.1896,1282.5172,0.123294,-437.953575,-437.944825,-437.943881,-437.987456,30.904,-1667.927079617,-1676.656984825,-1685.546904828,-1559.425125936 -gdb_96788,CN=C1OC(=O)C(N)=C1,3.80271,1.17109,0.9006,3.158,78.82,-0.2304,-0.0624,0.168,1236.2753,0.112679,-454.009028,-454.000575,-453.99963,-454.042159,30.912,-1554.12016485,-1562.147259978,-1570.443556467,-1451.524953386 -gdb_96789,CN=C1NC(=N)C2NC12,2.99224,1.38683,1.01248,1.0688,79.64,-0.237,-0.0111,0.2259,1166.8415,0.137716,-414.181337,-414.173207,-414.172263,-414.214325,30.548,-1637.703736141,-1647.710622164,-1657.193538172,-1521.543662624 -gdb_96790,CN=C1NC(=N)C2OC12,3.05465,1.3835,1.01477,2.6761,75.89,-0.2477,-0.0249,0.2228,1149.0944,0.124911,-434.061791,-434.053746,-434.052802,-434.094768,29.802,-1574.958483722,-1584.130155266,-1593.020075269,-1465.529071739 -gdb_96791,CN=C1NC(=O)C2CC12,2.93518,1.38793,1.01294,1.3009,77.38,-0.2477,-0.0168,0.2309,1165.3414,0.13716,-418.050157,-418.042042,-418.041098,-418.083432,30.211,-1716.26221536,-1726.279141527,-1735.762057535,-1600.642427092 -gdb_96792,CN=C1NC(=O)C2CN12,3.02965,1.42366,1.03846,1.4559,73.69,-0.2522,-0.0232,0.229,1126.577,0.125292,-434.085439,-434.077482,-434.076538,-434.118445,29.283,-1589.797816554,-1599.02470889,-1607.914628893,-1480.386602332 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-gdb_97013,CN=C1CN=C(N1)C#N,3.7388,1.05332,0.83032,2.952,76.98,-0.2498,-0.0681,0.1817,1311.454,0.112599,-413.015419,-413.006691,-413.005747,-413.049635,30.285,-1533.931317793,-1541.785847946,-1550.082771944,-1431.9127871 -gdb_97014,CN=C1CN=C(N1)C=O,3.10058,1.15499,0.85044,0.6004,76.04,-0.2381,-0.0856,0.1525,1299.4337,0.123739,-434.097077,-434.088304,-434.087359,-434.131285,30.722,-1597.100766296,-1605.815611288,-1614.704903782,-1488.443817892 -gdb_97015,CN=C1CN=C2CCN12,3.57639,1.29004,0.97902,1.5378,82.68,-0.2171,0.0024,0.2195,1210.6253,0.14883,-398.121022,-398.112714,-398.11177,-398.154546,30.269,-1748.45970215,-1759.244071824,-1769.319983837,-1626.25859949 -gdb_97016,CN=C1NC=C2COC12,4.00037,1.25187,1.01183,3.7952,80.38,-0.2061,-0.0222,0.1839,1170.854,0.136454,-417.958511,-417.950359,-417.949415,-417.9914,30.107,-1658.753525546,-1668.74723388,-1678.230149888,-1542.891518804 -gdb_97017,C[NH+]=C1[CH-]C(=O)C=CN1,2.91478,1.28587,0.89839,7.3503,80.24,-0.2044,-0.0018,0.2026,1254.2222,0.138292,-418.061686,-418.053447,-418.052503,-418.094402,31.373,-1723.4967666211,-1733.4358816721,-1742.91879768,-1607.526200822 -gdb_97018,CN=C1CC=CC(=O)N1,2.72988,1.38006,0.92712,2.0185,79.54,-0.2448,-0.0501,0.1947,1224.577,0.136966,-418.066402,-418.057951,-418.057006,-418.100803,30.767,-1726.456099065,-1736.2621822081,-1745.744470707,-1611.542885931 -gdb_97019,CN=C1CC=CC(=O)O1,2.70231,1.44344,0.97125,3.3215,75.61,-0.2606,-0.0591,0.2016,1178.1765,0.124016,-437.937453,-437.929099,-437.928154,-437.971361,29.89,-1657.8103795191,-1666.7887782911,-1675.678070785,-1549.3253685811 -gdb_97020,CN=C1CC=CC(C)O1,2.58078,1.35501,0.9466,2.5723,84.88,-0.2382,0.0134,0.2516,1286.675,0.170178,-403.16935,-403.159938,-403.158994,-403.204767,34.062,-1939.318447027,-1951.1877797621,-1962.449683785,-1805.294447298 -gdb_97021,CC1(C(=NC)NC=N1)C,2.44323,1.47963,1.15892,3.0134,83.19,-0.2252,-0.0019,0.2233,1164.5434,0.169956,-399.361931,-399.352098,-399.351153,-399.396388,35.807,-1899.289647917,-1910.894171854,-1922.155448368,-1764.303049382 -gdb_97022,CN=C1NC=CC11CO1,2.52449,1.64591,1.07442,3.5487,78.85,-0.2078,-0.0188,0.189,1117.4348,0.135432,-417.994003,-417.985535,-417.984591,-418.027125,31.421,-1681.025074974,-1690.8204904641,-1700.303406472,-1565.309277829 -gdb_97023,CN=C1C2(CC2)N=CN1,2.59406,1.61289,1.08593,2.767,82.09,-0.2128,-0.0056,0.2071,1128.2451,0.148119,-398.141898,-398.133237,-398.132292,-398.1757,31.794,-1761.559580034,-1772.122439031,-1782.197723535,-1639.532924876 -gdb_97024,C[NH+]=C1NC=C[C-]1C#N,2.17494,1.60201,0.93397,6.5587,80.62,-0.1919,0.0165,0.2084,1203.3072,0.126231,-396.980728,-396.972114,-396.971169,-397.014408,31.361,-1660.766574418,-1669.58182085,-1678.471113344,-1552.034324934 -gdb_97025,CN=C1NC=NC1C#C,2.3634,1.51867,0.99641,3.6717,78.79,-0.2356,-0.0132,0.2224,1176.5521,0.123245,-396.904636,-396.895616,-396.894672,-396.939051,32.045,-1613.01815959,-1621.578637368,-1630.468557371,-1504.747129221 -gdb_97026,CN=C1CC=CN1C=O,1.98133,1.82264,0.96068,1.7696,80.07,-0.2256,-0.0223,0.2033,1185.5112,0.135977,-418.042225,-418.033736,-418.032792,-418.07648,30.865,-1711.284813972,-1721.067051773,-1730.549967781,-1596.279984524 -gdb_97027,CN=C1CN=CN1C=N,1.99153,1.82697,0.96433,2.9596,80.58,-0.2353,-0.0232,0.2121,1184.5223,0.137101,-414.202297,-414.193778,-414.192834,-414.236115,30.657,-1650.856324781,-1660.619109803,-1670.102025811,-1535.217083734 -gdb_97028,CN=C1CN=CN1C=O,2.00181,1.82166,0.96523,2.0074,75.08,-0.2548,-0.0394,0.2154,1163.1875,0.124667,-434.100117,-434.091791,-434.090847,-434.133635,29.71,-1599.008393656,-1608.003735171,-1616.893655174,-1489.918464042 -gdb_97029,CN=C1NC=NC1C=O,2.28852,1.61523,1.06814,3.9373,73.83,-0.2322,-0.0312,0.201,1123.6079,0.123302,-434.085662,-434.076688,-434.075744,-434.120527,30.78,-1589.937751061,-1598.526466744,-1607.416386747,-1481.69307607 -gdb_97030,CN=C1NC=CC2OC12,3.39009,1.38325,1.05805,3.4162,79.35,-0.2108,-0.011,0.1998,1130.6746,0.137157,-418.003302,-417.995406,-417.994462,-418.035698,30.19,-1686.860281165,-1697.014631803,-1706.497547811,-1570.688912486 -gdb_97031,CN=C1C(=O)CC=CN1,2.57802,1.52987,0.9716,4.8571,81.58,-0.2145,-0.0557,0.1588,1185.4684,0.135871,-418.035404,-418.026715,-418.025771,-418.070136,31.595,-1707.004575083,-1716.6613110841,-1726.144227092,-1592.299067428 -gdb_97032,CN=C1NC=NCC1O,2.46778,1.54545,0.99263,4.1185,77.2,-0.2432,-0.0181,0.225,1177.2119,0.148827,-435.285509,-435.276823,-435.275879,-435.318915,32.248,-1715.00092227,-1725.547466033,-1735.623378046,-1592.469749876 -gdb_97033,CN=C1CCC(=O)N1C,2.78229,1.38703,0.95253,1.2073,80.71,-0.2385,-0.0011,0.2375,1232.3563,0.159687,-419.263367,-419.254101,-419.253156,-419.297983,33.172,-1849.7107893361,-1860.782558132,-1871.450838641,-1721.561528865 -gdb_97034,CN=C1CNC(=O)N1C,3.14118,1.29532,0.93383,3.3164,77.71,-0.2308,0.0103,0.2411,1236.7955,0.148126,-435.331142,-435.32168,-435.320736,-435.366034,32.986,-1743.636040467,-1753.695637246,-1763.771549259,-1622.037346447 -gdb_97035,CN=C1COC(=N)N1C,3.14954,1.3063,0.9396,2.444,79.8,-0.2276,0.0095,0.237,1236.5846,0.14774,-435.300991,-435.291556,-435.290612,-435.336512,32.617,-1724.7160166081,-1734.79255613,-1744.868468143,-1603.512025749 -gdb_97036,CN=C1COC(=O)N1C,3.16784,1.30547,0.94079,3.4262,73.76,-0.2479,-0.0014,0.2465,1215.7339,0.135946,-455.2075,-455.198386,-455.197442,-455.242077,31.422,-1678.320511184,-1687.709928351,-1697.1928443591,-1563.261715962 -gdb_97037,CN=C1NCC(=O)C1O,3.01024,1.28236,0.94228,4.0959,72.33,-0.233,-0.0434,0.1896,1220.0224,0.134538,-455.159789,-455.150546,-455.149602,-455.194201,32.941,-1648.381429285,-1657.6898977911,-1667.172813799,-1533.219095078 -gdb_97038,CN=C1NCC(=O)N1C,3.13596,1.31143,0.94233,2.8455,77.61,-0.2309,0.0041,0.235,1229.2881,0.148205,-435.324977,-435.315661,-435.314717,-435.359403,32.861,-1739.767447482,-1749.918660575,-1759.994572588,-1617.876334268 -gdb_97039,CN=C1OCC(=N)N1C,3.18097,1.31441,0.94661,1.8971,80.14,-0.2263,0.0092,0.2355,1233.4118,0.147887,-435.299968,-435.290476,-435.289532,-435.335612,32.566,-1724.074074901,-1734.11484641,-1744.190758423,-1602.947267649 -gdb_97040,CN=C1OCC(=O)C1C,3.0117,1.26474,0.92869,1.1844,75.47,-0.2483,-0.0382,0.2101,1253.1988,0.145936,-439.12173,-439.112345,-439.111401,-439.15684,32.889,-1773.1032355981,-1783.211778079,-1793.287690092,-1652.001528706 -gdb_97041,CN=C1OCC(=O)C1O,3.02796,1.29396,0.95221,2.6882,69.03,-0.2546,-0.053,0.2015,1198.5968,0.122254,-475.036008,-475.027032,-475.026088,-475.070372,31.535,-1582.978676251,-1591.5661369161,-1600.456056919,-1474.523785745 -gdb_97042,CN=C1N(C(=O)CO1)C,3.18266,1.3169,0.94806,1.199,74.47,-0.2448,-0.0035,0.2413,1211.3298,0.135835,-455.20295,-455.193765,-455.192821,-455.237768,31.552,-1675.465345234,-1684.810209262,-1694.29312527,-1560.557779681 -gdb_97043,CN=C1CCC(=O)CO1,4.11448,1.04421,0.87935,0.5397,75.63,-0.2471,-0.0316,0.2155,1309.3424,0.147035,-439.11667,-439.107823,-439.106879,-439.151189,31.846,-1769.928040058,-1780.3741823811,-1790.450094394,-1648.455475347 -gdb_97044,CN=C1CNC(=O)CO1,4.22523,1.0571,0.89205,1.8407,72.6,-0.2479,0.011,0.2589,1281.9,0.136542,-455.182957,-455.174176,-455.173231,-455.217448,31.158,-1662.919557797,-1672.517935461,-1682.00022396,-1547.806796801 -gdb_97045,CN=C1COC(=N)CN1,4.17074,1.05796,0.90045,2.1962,77.56,-0.2306,0.0171,0.2477,1297.661,0.148595,-435.279638,-435.270774,-435.269829,-435.313557,32.245,-1711.316816931,-1721.751664092,-1731.826948596,-1589.107556654 -gdb_97046,CN=C1COC(=N)CO1,4.34584,1.07031,0.88611,0.7571,74.5,-0.2602,-0.0023,0.2579,1285.9775,0.136026,-455.149388,-455.140554,-455.139609,-455.184079,30.941,-1641.854708176,-1651.419827863,-1660.902116362,-1526.86744898 -gdb_97047,CN=C1COC(=O)CN1,4.25467,1.0495,0.89155,3.8224,72.33,-0.2357,0.0013,0.237,1282.4769,0.13626,-455.179891,-455.171115,-455.170171,-455.213828,31.398,-1660.995615203,-1670.597130412,-1680.08004642,-1545.535214221 -gdb_97048,CN=C1COC(=O)CO1,4.26296,1.07223,0.91367,2.814,69,-0.264,-0.0098,0.2542,1248.9266,0.124064,-475.054686,-475.04622,-475.045276,-475.088696,29.854,-1594.6992893531,-1603.606779608,-1612.496699611,-1486.022260661 -gdb_97049,CN=C1NCC(=O)CO1,4.3932,1.05578,0.88811,0.6485,73.07,-0.2271,-0.0371,0.19,1281.3937,0.136107,-455.167924,-455.159248,-455.158304,-455.201994,31.147,-1653.486215,-1663.150481109,-1672.633397117,-1538.109272715 -gdb_97050,CN=C1C=C(CO1)C#C,6.33134,0.87046,0.77261,2.4899,91.43,-0.2325,-0.0566,0.1759,1431.3811,0.123044,-400.739951,-400.731139,-400.730195,-400.774579,31.422,-1670.551949764,-1679.243576923,-1688.133496926,-1562.774768978 -gdb_97051,CN=C1OCC(=C1)C#N,6.26384,0.87163,0.77252,2.4445,84.05,-0.2563,-0.0814,0.1749,1402.2369,0.112789,-416.841616,-416.83319,-416.832245,-416.875771,29.315,-1585.743480905,-1593.788146285,-1602.084442774,-1484.046862329 -gdb_97052,CC1(CC(=NC)OC1)C,3.63999,1.00197,0.9663,2.68,85.59,-0.2395,0.0366,0.2761,1375.6406,0.193149,-404.380191,-404.370223,-404.369279,-404.41567,36.664,-2071.2804521821,-2084.5779954011,-2097.025891434,-1923.924396239 -gdb_97053,CN=C1CC(C)(O)CO1,3.7237,1.00168,0.96335,3.0912,78.45,-0.242,0.0336,0.2756,1329.7089,0.169395,-440.306087,-440.296367,-440.295423,-440.341125,35.594,-1888.446292397,-1900.121724851,-1911.383628874,-1753.928443085 -gdb_97054,CC1(CCC(=NC)O1)C,2.77684,1.17833,1.02527,2.8911,85.41,-0.2366,0.0367,0.2732,1311.3038,0.192831,-404.387827,-404.377846,-404.376902,-404.423195,36.877,-2076.0721109061,-2089.361496508,-2101.809392541,-1928.6464014641 -gdb_97055,CC1(OCC(=NC)O1)C,2.98943,1.17387,1.04664,1.8378,78.35,-0.2488,0.0294,0.2782,1264.2334,0.168568,-440.313596,-440.303785,-440.302841,-440.3487,35.463,-1893.1582574781,-1904.776586613,-1916.038490636,-1758.68182376 -gdb_97056,CC1(COC(=NC)N1)C,3.68723,1.02977,0.98956,3.3787,82.82,-0.2146,0.0648,0.2794,1339.1187,0.181918,-420.436687,-420.426852,-420.425908,-420.471518,36.203,-1958.128029302,-1970.619850965,-1982.474750993,-1816.742721494 -gdb_97057,CC1=C(C(=NC)OC1)C,3.00867,1.22734,0.89094,2.921,89.1,-0.2232,-0.0125,0.2108,1344.8264,0.169412,-403.189734,-403.179699,-403.178755,-403.225312,35.218,-1952.109590483,-1963.587985111,-1974.849889134,-1818.186619703 -gdb_97058,CC1=C(COC1=NC)N,3.01829,1.24656,0.8977,4.2809,86.51,-0.2003,0.0055,0.2058,1306.2338,0.158703,-419.240764,-419.230914,-419.22997,-419.276118,35.01,-1835.5272034091,-1846.232506949,-1856.901414967,-1707.84104458 -gdb_97059,CC1=CCC(=NC)OC1,3.98976,1.02617,0.86009,3.1818,85.12,-0.2359,0.0127,0.2486,1396.4293,0.170007,-403.170385,-403.160767,-403.159823,-403.205919,34.254,-1939.967918842,-1951.7079847231,-1962.969888746,-1806.017337666 -gdb_97060,CN=C1CN=C(N)CO1,4.13973,1.06142,0.90038,3.9362,77.85,-0.2331,0.0126,0.2457,1303.0374,0.148389,-435.282718,-435.273737,-435.272792,-435.317168,32.683,-1713.249544651,-1723.610973259,-1733.686257763,-1591.373491653 -gdb_97061,CN=C1NCC(C)C1=O,3.20375,1.19921,0.90688,5.129,80.86,-0.2304,-0.0496,0.1808,1309.0711,0.158954,-419.239415,-419.230034,-419.22909,-419.273755,33.877,-1834.680693768,-1845.680299029,-1856.349207047,-1706.358240813 -gdb_97062,CN=C1NCC(O)C1=O,3.34571,1.20175,0.91202,4.1098,73.7,-0.2397,-0.063,0.1767,1251.1626,0.135504,-455.161686,-455.152706,-455.151762,-455.195564,32.432,-1649.571813858,-1659.0453172311,-1668.528233239,-1534.074389845 -gdb_97063,CN=C1OCC(C)C1=O,3.26209,1.20496,0.9134,3.8837,77.67,-0.2464,-0.0625,0.1839,1288.8887,0.146472,-439.116497,-439.107197,-439.106253,-439.151412,32.64,-1769.819481001,-1779.981361747,-1790.05727376,-1648.595409854 -gdb_97064,CN=C1OCC(O)C1=O,3.3978,1.20816,0.91931,2.4661,70.64,-0.2585,-0.0764,0.1821,1230.8845,0.123026,-475.037366,-475.02851,-475.027565,-475.071654,31.18,-1583.8308334731,-1592.493595218,-1601.382887712,-1475.3282522831 -gdb_97065,CN=C1OCC(C)C1C,3.1913,1.13506,0.92852,2.6122,85.4,-0.2388,0.034,0.2728,1357.9947,0.193913,-404.377645,-404.367686,-404.366742,-404.412895,36.226,-2069.682814268,-2082.986005068,-2095.433901101,-1922.183058764 -gdb_97066,CN=C1OCC(C)C1O,2.46078,1.38613,1.07647,2.1558,77.68,-0.2542,0.0234,0.2775,1210.0422,0.170725,-440.306059,-440.296622,-440.295677,-440.340406,34.523,-1888.428722145,-1900.281739646,-1911.54301616,-1753.477264114 -gdb_97067,CN=C1OCC(O)C1C,3.27273,1.14432,0.93626,2.9866,78.37,-0.2421,0.0305,0.2725,1298.9645,0.170184,-440.300167,-440.290366,-440.289422,-440.33533,35.143,-1884.731439117,-1896.356043342,-1907.617947365,-1750.29202843 -gdb_97068,CN=C1OCC(O)C1O,2.5487,1.4216,1.09193,1.4681,70.75,-0.2598,0.0161,0.2759,1152.6467,0.147703,-476.234282,-476.225421,-476.224477,-476.268097,32.552,-1707.0547758031,-1717.491505491,-1727.567417504,-1584.884421084 -gdb_97069,CN=C1OCC(C)C=C1,4.37062,1.01249,0.85246,2.9747,88.62,-0.2341,-0.0265,0.2075,1397.9859,0.171109,-403.173692,-403.164568,-403.163624,-403.207946,33.624,-1942.043091105,-1954.093146432,-1965.355050455,-1807.289298409 -gdb_97070,CN=C1OCC(O)C=C1,4.44363,1.01682,0.85471,2.5835,80.88,-0.2401,-0.0323,0.2079,1338.6671,0.147333,-439.094165,-439.085169,-439.084225,-439.128427,32.593,-1755.805950013,-1766.158593495,-1776.234505508,-1634.172115489 -gdb_97071,CN=C1CCC(C)CO1,3.82877,0.99744,0.83735,2.7291,86.43,-0.2384,0.0253,0.2637,1450.3222,0.194692,-404.375484,-404.365983,-404.365038,-404.409949,35.309,-2068.326767319,-2081.9173572411,-2094.364625765,-1920.33441725 -gdb_97072,CN=C1CCC(O)CO1,3.90849,0.99927,0.83942,2.4653,79.03,-0.2426,0.0209,0.2635,1390.3647,0.171171,-440.297908,-440.288678,-440.287734,-440.332128,34.109,-1883.3138962861,-1895.2968081501,-1906.558712173,-1748.282744612 -gdb_97073,CN=C1CNC(C)CO1,4.06782,1.00828,0.84738,2.9604,83.4,-0.2285,0.0261,0.2546,1416.8893,0.183313,-420.413184,-420.403782,-420.402837,-420.44764,34.635,-1943.379685275,-1956.143218335,-1967.997490854,-1801.759061592 -gdb_97074,CN=C1COC(C)CO1,4.21035,1.01326,0.85356,2.5386,79.69,-0.2407,0.0201,0.2608,1392.7346,0.170426,-440.293164,-440.2838,-440.282856,-440.327732,33.924,-1880.33699359,-1892.235819248,-1903.497723271,-1745.524215048 -gdb_97075,CN=C1COC(=NC)N1,4.48189,0.95574,0.7996,0.4349,81.43,-0.2318,0.0068,0.2386,1436.2322,0.147212,-435.293781,-435.284151,-435.283207,-435.329476,33.017,-1720.1916767181,-1730.145851985,-1740.221763998,-1599.096872425 -gdb_97076,CN=C1CC(CO1)C#C,5.66776,0.86031,0.77307,2.024,82.41,-0.2462,0.0248,0.2711,1462.5963,0.146705,-401.933218,-401.923981,-401.923037,-401.968439,33.057,-1791.486111753,-1801.6881530751,-1811.764065088,-1670.710082032 -gdb_97077,CN=C1CC(CO1)C#N,3.29488,1.04276,0.98963,4.0226,75.87,-0.2577,0.0057,0.2634,1267.316,0.136445,-418.037863,-418.029061,-418.028117,-418.072628,30.864,-1708.5476197141,-1718.1334471981,-1727.616363206,-1593.862819856 -gdb_97078,CN=C1CCC(O1)C#C,2.96026,1.15397,0.97088,2.4021,80.91,-0.244,0.0249,0.2689,1272.9425,0.146673,-401.932275,-401.923181,-401.922237,-401.966923,32.951,-1790.894370766,-1801.1861458751,-1811.262057888,-1669.758778388 -gdb_97079,CN=C1CCC(O1)C#N,3.01522,1.1482,0.96602,3.3912,75.9,-0.2589,0.0051,0.264,1251.976,0.13617,-418.037211,-418.02838,-418.027436,-418.072209,31.023,-1708.1384838461,-1717.7061135691,-1727.189029577,-1593.599893585 -gdb_97080,CN=C1COC(O1)C#C,3.06567,1.17917,0.99182,1.3208,73.29,-0.2569,0.0136,0.2705,1220.4227,0.122605,-437.850119,-437.841265,-437.840321,-437.884591,31.306,-1603.0075085131,-1611.672152785,-1620.5620727881,-1494.876412651 -gdb_97081,CN=C1COC(O1)C#N,3.10363,1.17796,0.99137,2.5875,68.43,-0.2733,-0.0055,0.2678,1197.3714,0.112053,-453.952886,-453.944331,-453.943387,-453.987189,29.477,-1518.890554572,-1526.853643782,-1535.15056778,-1417.030783656 -gdb_97082,CN=C1NC(CO1)C#C,3.35174,1.07407,0.9934,2.8467,78.05,-0.2235,0.0247,0.2482,1261.6948,0.135754,-417.983779,-417.974771,-417.973827,-418.01842,32.233,-1674.609422958,-1684.065983588,-1693.548899596,-1559.846811984 -gdb_97083,CN=C1NC(CO1)C#N,3.4295,1.06686,0.99036,3.324,73.14,-0.2408,0.0042,0.245,1240.0578,0.125341,-434.08842,-434.07978,-434.078836,-434.122613,30.31,-1591.668420883,-1600.4667245721,-1609.356644575,-1483.002059844 -gdb_97084,CN=C1NCC(O1)C#N,3.3372,1.09945,0.86938,3.0033,73.65,-0.2387,-0.0067,0.2321,1294.2442,0.125129,-434.086899,-434.078216,-434.077272,-434.121142,30.438,-1590.713979694,-1599.485300496,-1608.375220499,-1482.078994105 -gdb_97085,CN=C1CC(CO1)C=O,3.89567,0.92121,0.86681,2.0103,76.27,-0.2538,-0.0334,0.2204,1380.9561,0.146512,-439.109368,-439.100099,-439.099154,-439.145023,31.933,-1765.3459693401,-1775.5273028651,-1785.602587369,-1644.586254853 -gdb_97086,CN=C1CCC(O1)C=O,2.72868,1.26781,1.04122,3.7451,75.65,-0.2459,-0.0363,0.2096,1210.2659,0.146583,-439.110561,-439.101504,-439.10056,-439.145662,31.728,-1766.0945875771,-1776.40895301,-1786.484865023,-1644.9872331041 -gdb_97087,CN=C1COC(O1)C=O,3.27933,1.07628,0.87893,1.5218,69.36,-0.2559,-0.0487,0.2072,1297.893,0.122109,-475.028932,-475.01983,-475.018886,-475.064526,30.578,-1578.538422567,-1587.046817098,-1595.936737101,-1470.855368131 -gdb_97088,CN=C1NC(CO1)C=O,3.13446,1.15875,0.99714,4.0354,72.68,-0.2263,-0.0448,0.1815,1230.1318,0.135529,-455.163407,-455.154449,-455.153505,-455.198272,31.065,-1650.651756847,-1660.139065418,-1669.621981426,-1535.773684217 -gdb_97089,CN=C1OCC(C=O)=C1,6.22818,0.85666,0.76018,0.6907,83.74,-0.2493,-0.0896,0.1597,1437.9779,0.123366,-437.916317,-437.907582,-437.906638,-437.951578,30.068,-1644.547349295,-1653.286667138,-1662.176587141,-1536.911358034 -gdb_97090,CN=C1NCC1(N)C#N,2.41804,1.25767,1.10539,4.9688,76.65,-0.2429,-0.003,0.2399,1195.7002,0.135447,-414.1748,-414.165086,-414.164142,-414.209688,34.071,-1633.601709808,-1642.614621575,-1652.097537583,-1518.633903391 -gdb_97091,CN=C1NCC1(O)C#C,2.43945,1.26074,1.09523,2.2403,78.26,-0.2286,0.0101,0.2387,1203.2605,0.13287,-417.948742,-417.938755,-417.937811,-417.983771,35.434,-1652.623390125,-1661.4656194441,-1670.948535452,-1538.104252643 -gdb_97092,CN=C1NCC1(O)C#N,2.45973,1.25849,1.10675,4.692,73.17,-0.2459,-0.0086,0.2372,1177.3867,0.122374,-434.054332,-434.044579,-434.043635,-434.08952,33.511,-1570.277894091,-1578.377780263,-1587.267700266,-1462.235904507 -gdb_97093,CN=C1OCC1(C)C#C,2.45587,1.22666,1.10283,1.7642,81.31,-0.2519,0.0195,0.2713,1229.188,0.144849,-401.909014,-401.899194,-401.89825,-401.943941,34.959,-1776.297883917,-1786.134087492,-1796.209999505,-1655.33736655 -gdb_97094,CN=C1OCC1(C)C#N,2.47035,1.22903,1.11033,3.9185,76.17,-0.27,-0.0004,0.2696,1203.5419,0.134593,-418.014864,-418.005412,-418.004467,-418.049555,32.884,-1694.115540223,-1703.293486857,-1712.775775356,-1579.384304699 -gdb_97095,CN=C1OCC1(N)C#C,2.49131,1.22604,1.11239,0.624,77.87,-0.2454,0.0077,0.2531,1204.8659,0.133934,-417.950935,-417.94123,-417.940285,-417.985735,34.518,-1653.9995173621,-1663.018704219,-1672.500992718,-1539.336680319 -gdb_97096,CN=C1OCC1(N)C#N,2.52713,1.23089,1.11599,2.8023,72.9,-0.2723,-0.0107,0.2616,1178.9429,0.123669,-434.057107,-434.047767,-434.046823,-434.091722,32.447,-1572.019231566,-1580.378278955,-1589.268198958,-1463.617679325 -gdb_97097,CN=C1OCC1(O)C#C,2.51883,1.23981,1.10129,0.9268,74.3,-0.257,-0.0009,0.2561,1188.5554,0.121137,-437.830476,-437.820901,-437.819957,-437.86527,33.706,-1590.681349226,-1598.893559509,-1607.783479512,-1482.752311262 -gdb_97098,CN=C1OCC1(O)C#N,2.53962,1.23944,1.10951,3.0668,69.25,-0.277,-0.0224,0.2546,1163.2698,0.110705,-453.934185,-453.92496,-453.924016,-453.968742,31.733,-1507.1555087631,-1514.698166943,-1522.995090941,-1405.455125133 -gdb_97099,CN=C1NCC1(O)C=O,2.65182,1.21377,1.03504,4.226,73.65,-0.2331,-0.0441,0.189,1217.812,0.133482,-455.13312,-455.123534,-455.122589,-455.168015,33.646,-1631.646391764,-1640.739624683,-1650.221913182,-1516.787144404 -gdb_97100,CN=C1OCC1(C)C=O,2.51773,1.15952,1.14752,2.2012,76.07,-0.2541,-0.0381,0.216,1219.7138,0.145001,-439.089966,-439.080184,-439.07924,-439.125301,33.71,-1753.171039722,-1763.03046113,-1773.106373143,-1632.210522355 -gdb_97101,CN=C1OCC1(O)C=O,2.75799,1.18865,1.0419,2.3112,69.62,-0.2612,-0.0544,0.2068,1202.9998,0.121771,-475.014889,-475.005752,-475.004808,-475.049388,31.926,-1569.72631368,-1578.212745396,-1587.102665399,-1461.356136889 -gdb_97102,CN=C1NCC11OC1C,2.45117,1.37292,0.99131,3.4497,80.51,-0.2283,0.0129,0.2412,1251.981,0.157601,-419.17614,-419.166678,-419.165734,-419.210526,34.219,-1794.975061793,-1805.923838825,-1816.592746843,-1666.681474252 -gdb_97103,CN=C1OCC11CC1C,2.42818,1.34971,1.01304,2.0735,83.66,-0.2408,0.0295,0.2703,1263.4157,0.169866,-403.134581,-403.125103,-403.124159,-403.169155,34.294,-1917.500586606,-1929.328503747,-1940.59040777,-1782.94759679 -gdb_97104,CN=C1OCC11CC1O,2.3843,1.48206,1.05542,2.2702,76.26,-0.2427,0.0189,0.2615,1174.3914,0.146611,-439.057676,-439.048746,-439.047802,-439.091664,32.584,-1732.9087741121,-1743.302833188,-1753.378745201,-1611.103002122 -gdb_97105,CN=C1OCC11CN1C,2.541,1.36651,1.03569,0.9293,80.44,-0.237,0.0164,0.2534,1222.6402,0.158147,-419.166656,-419.157364,-419.15642,-419.201006,33.355,-1789.023766437,-1800.079219999,-1810.748128017,-1660.707588572 -gdb_97106,CN=C1OCC11NC1C,2.49682,1.3358,0.99741,2.9541,80.36,-0.2433,0.0194,0.2627,1255.5675,0.158312,-419.17392,-419.164593,-419.163649,-419.208365,33.523,-1793.5819918131,-1804.61548256,-1815.284390578,-1665.325427303 -gdb_97107,CN=C1OCC11OC1C,2.52244,1.35104,0.99557,2.1639,76.53,-0.2546,0.0066,0.2612,1236.8117,0.145622,-439.058639,-439.049428,-439.048484,-439.092982,32.781,-1733.5130652791,-1743.730794326,-1753.806706339,-1611.930058984 -gdb_97108,CN=C1NCC11CCO1,2.96007,1.2576,1.03046,3.0982,79.42,-0.223,0.0181,0.241,1230.1142,0.158861,-419.17229,-419.163161,-419.162217,-419.20695,32.596,-1792.559152143,-1803.716889672,-1814.38579769,-1664.437502068 -gdb_97109,CN=C1C2(CCC2)CO1,3.18338,1.15433,0.99091,2.0226,82.6,-0.2448,0.0276,0.2724,1287.9245,0.170838,-403.133817,-403.124753,-403.123809,-403.168389,32.746,-1917.02116973,-1929.108875597,-1940.37077962,-1782.466924896 -gdb_97110,CN=C1OCC11CCN1,2.86063,1.29148,1.04291,0.9923,78.72,-0.2317,0.0196,0.2513,1217.512,0.159835,-419.176479,-419.167614,-419.16667,-419.210652,31.959,-1795.187787344,-1806.511187249,-1817.180095267,-1666.760540386 -gdb_97111,CN=C1OCC11CCO1,3.05194,1.24393,1.03149,2.4052,75.39,-0.2482,0.0094,0.2576,1215.9045,0.146985,-439.054953,-439.046132,-439.045188,-439.08939,31.102,-1731.2000671051,-1741.662524662,-1751.738436675,-1609.676046656 -gdb_97112,CN=C1C2(COC2)CO1,3.08912,1.19082,0.99469,1.9622,75.07,-0.2557,0.0163,0.2721,1236.0573,0.147153,-439.049919,-439.041115,-439.040171,-439.084341,30.895,-1728.041186799,-1738.514312009,-1748.590224022,-1606.507753715 -gdb_97113,CN=C1OCC1C#CC,2.89657,0.8839,0.72383,2.019,84.72,-0.2447,0.0264,0.2711,1609.9519,0.145568,-401.917261,-401.907112,-401.906168,-401.955016,33.952,-1781.47295064,-1791.102703754,-1801.178615767,-1662.287028725 -gdb_97114,CC(=O)N1CCC1=NC,2.69282,1.25875,0.87652,3.4607,82.89,-0.2384,-0.0104,0.228,1325.5073,0.157816,-419.241735,-419.231903,-419.230959,-419.277214,34.204,-1836.136514648,-1846.85311335,-1857.522021368,-1708.528794444 -gdb_97115,CN=C1CCN1C(=O)N,2.20368,1.57313,0.93679,4.5512,78.39,-0.2361,0.0062,0.2423,1231.5601,0.147642,-435.2975,-435.288098,-435.287154,-435.332316,33.651,-1722.525382689,-1732.622630008,-1742.698542021,-1600.878997985 -gdb_97116,C[NH+]=C1NCC1C([O-])=O,1.86228,1.24825,0.95338,1.2817,71.16,-0.1883,0.0458,0.2342,1307.4277,0.13335,-455.164408,-455.153713,-455.152769,-455.203281,34.312,-1651.279893356,-1659.677218794,-1669.160134802,-1538.916876798 -gdb_97117,CN=C1OCC1C(C)=O,2.54562,1.25585,0.94332,1.9472,75.99,-0.2513,-0.0242,0.2271,1279.2176,0.145384,-439.100678,-439.09102,-439.090075,-439.136238,33.29,-1759.8929161301,-1769.830148654,-1779.905433158,-1639.073588288 -gdb_97118,CN=C1OCC1C(N)=O,2.78741,1.25633,0.92321,1.8052,71.92,-0.2508,0.0085,0.2593,1249.405,0.135751,-455.175007,-455.165833,-455.164889,-455.209867,32.33,-1657.9308612471,-1667.282627874,-1676.765543882,-1543.049651072 -gdb_97119,CN=C1OCC1C(C)C,2.71306,1.11283,0.83328,1.9374,85.76,-0.2468,0.0321,0.2788,1455.1819,0.192686,-404.354719,-404.344404,-404.34346,-404.390381,36.946,-2055.296542934,-2068.37634053,-2080.824236563,-1908.055321138 -gdb_97120,CN=C1OCC1C(C)O,2.75922,1.11199,0.83816,1.5256,78.57,-0.2486,0.0282,0.2768,1400.494,0.16907,-440.280486,-440.270355,-440.269411,-440.316143,35.812,-1872.381434488,-1883.798960743,-1895.060864766,-1738.252013247 -gdb_97121,CN=C1OCC1N(C)C,2.85262,1.15731,0.86624,1.9457,83.2,-0.2202,0.0267,0.2469,1392.9312,0.181111,-420.382112,-420.372027,-420.371083,-420.41749,35.81,-1923.881725627,-1936.21667004,-1948.071570068,-1782.839665242 -gdb_97122,CN=C1OCC1C1CC1,3.04492,1.05878,0.82775,2.0262,82.74,-0.2454,0.0317,0.2771,1429.12,0.170614,-403.128507,-403.119224,-403.11828,-403.163644,33.222,-1913.68909694,-1925.639378336,-1936.901282359,-1779.489394691 -gdb_97123,CN=C1OCC1C1CN1,2.39862,1.43055,1.03344,2.3875,77.7,-0.2388,0.0203,0.2591,1204.6431,0.160085,-419.170053,-419.161152,-419.160208,-419.204355,31.878,-1791.15541451,-1802.456224091,-1813.125132109,-1662.809116213 -gdb_97124,CN=C1OCC1C1CO1,3.15483,1.05016,0.8274,0.3198,75.33,-0.2539,0.0227,0.2766,1382.928,0.146624,-439.050105,-439.041061,-439.040117,-439.085207,31.49,-1728.157903473,-1738.480426523,-1748.556338536,-1607.051176509 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-gdb_97173,CN=C1OCC=CC1O,2.36912,1.59868,1.01452,3,76.35,-0.2541,-0.0008,0.2533,1172.3819,0.147238,-439.092722,-439.08388,-439.082936,-439.127094,32.168,-1754.900454526,-1765.349734394,-1775.425646407,-1633.335645992 -gdb_97174,CN=C1C=CC=CCO1,3.49275,1.26056,0.97389,2.5952,88.76,-0.2239,-0.0555,0.1684,1218.4641,0.148645,-401.96105,-401.952782,-401.951838,-401.994145,30.955,-1808.950942241,-1819.761039784,-1829.836951797,-1686.840828386 -gdb_97175,CN=C1CCC=CCO1,3.16822,1.24136,0.95445,2.1621,84,-0.2404,-0.001,0.2394,1268.5659,0.17145,-403.152914,-403.143925,-403.142981,-403.187392,33.099,-1929.004709103,-1941.1394781451,-1952.401382168,-1794.391478423 -gdb_97176,CN=C1CC(=N)OCO1,3.45101,1.18053,0.95071,3.1292,73.67,-0.2588,0.0037,0.2625,1233.9762,0.136494,-455.163836,-455.155353,-455.154409,-455.197915,30.541,-1650.920958208,-1660.706333554,-1670.189249562,-1535.5496635041 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-gdb_97181,CN=C1CCNC(=O)N1,2.68904,1.3483,0.92978,2.2231,76.98,-0.2452,0.0022,0.2474,1241.5614,0.149995,-435.332612,-435.324015,-435.323071,-435.366139,31.788,-1744.558478697,-1755.160870761,-1765.236782774,-1622.103234892 -gdb_97182,CN=C1CCNC(=O)O1,2.66999,1.39825,0.96164,3.8282,73.29,-0.2567,0.0025,0.2592,1204.3401,0.13697,-455.20383,-455.195163,-455.194218,-455.238119,30.901,-1676.017553154,-1685.687466844,-1695.169755343,-1560.77803534 -gdb_97183,CN=C1CCOC(=N)N1,2.77822,1.34506,0.93959,1.698,78.97,-0.2326,0.0024,0.2349,1235.5195,0.149399,-435.300043,-435.291524,-435.290579,-435.333517,31.609,-1724.1211380761,-1734.772475842,-1744.847760346,-1601.632636294 -gdb_97184,CN=C1CCOC(=O)N1,2.78693,1.34349,0.94052,2.5643,73.12,-0.2573,-0.0094,0.2479,1215.7152,0.137324,-455.205198,-455.196827,-455.195882,-455.238652,30.507,-1676.8759854661,-1686.73164182,-1696.213930319,-1561.112497637 -gdb_97185,CN=C1CCOC(=O)O1,2.79293,1.38369,0.96736,3.672,69.55,-0.2681,-0.0086,0.2595,1182.697,0.124186,-475.074715,-475.066285,-475.065341,-475.108915,29.653,-1607.2676671141,-1616.197747693,-1625.087667696,-1498.709865132 -gdb_97186,CN=C1CNCC(=O)N1,2.62523,1.34646,0.92282,0.9739,76.87,-0.2343,-0.017,0.2173,1248.7815,0.149653,-435.306408,-435.297799,-435.296854,-435.340148,31.656,-1728.115232861,-1738.710094817,-1748.785379321,-1605.793648473 -gdb_97187,CN=C1CNCC(=O)O1,2.63415,1.38689,0.94876,1.9347,73.05,-0.244,-0.0167,0.2272,1214.707,0.136559,-455.176973,-455.168319,-455.167375,-455.211385,30.858,-1659.164543941,-1668.842615248,-1678.325531256,-1544.002209734 -gdb_97188,CN=C1COCC(=N)N1,2.69462,1.34868,0.92725,1.9439,78.94,-0.2412,-0.0095,0.2318,1246.396,0.14895,-435.278839,-435.270248,-435.269304,-435.312435,31.733,-1710.81543724,-1721.421594358,-1731.497506371,-1588.403491556 -gdb_97189,CN=C1COCC(=O)N1,2.69367,1.35182,0.9293,1.1877,73.7,-0.2575,-0.0219,0.2356,1226.4273,0.136706,-455.182301,-455.173826,-455.172881,-455.215893,30.789,-1662.5079118931,-1672.298307311,-1681.78059581,-1546.831020306 -gdb_97190,CN=C1COCC(=O)O1,2.7076,1.39048,0.9531,1.7788,69.81,-0.2682,-0.0224,0.2457,1194.1131,0.123644,-475.052697,-475.044201,-475.043257,-475.086827,29.964,-1593.4511739521,-1602.339838937,-1611.22975894,-1484.84944634 -gdb_97191,CN=C1NC(=N)OCO1,3.81095,1.19308,0.9375,2.812,72.59,-0.2368,0.0135,0.2504,1215.9497,0.125929,-471.233016,-471.224797,-471.223853,-471.266341,29.766,-1545.727859484,-1554.789716953,-1563.679636956,-1436.260796961 -gdb_97192,CN=C1NC(=O)CCO1,3.49589,1.1778,0.90867,3.0115,75.21,-0.2417,-0.0069,0.2348,1256.6425,0.13718,-455.201669,-455.193175,-455.192231,-455.235442,30.654,-1674.661506205,-1684.439978952,-1693.92289496,-1559.098193747 -gdb_97193,CN=C1NC(=O)OCO1,3.84263,1.18869,0.93478,3.248,66.88,-0.2564,0,0.2565,1197.0476,0.11393,-491.138268,-491.130235,-491.129291,-491.171449,28.638,-1498.543575247,-1506.833596646,-1515.1305206441,-1395.723715561 -gdb_97194,CN=C1NCCC(=O)N1,2.68199,1.35714,0.92824,2.1288,77.97,-0.2243,-0.0062,0.2181,1243.7194,0.149858,-435.324452,-435.315858,-435.314914,-435.357996,31.719,-1739.438005257,-1750.042279848,-1760.118191861,-1616.993429105 -gdb_97195,CC1=CC(=NC)OCC1,3.41175,1.111,0.86604,3.2502,90.2,-0.2271,-0.0209,0.2062,1379.0851,0.170891,-403.180108,-403.170863,-403.169918,-403.214543,33.8,-1946.069188849,-1958.043315587,-1969.304592101,-1811.428975282 -gdb_97196,CN=C1C=C(CCO1)N,3.5154,1.11822,0.8733,4.5446,87.88,-0.1981,-0.0011,0.197,1336.4484,0.16032,-419.233766,-419.224756,-419.223812,-419.267733,33.623,-1831.135895427,-1842.368306527,-1853.037214545,-1702.579381615 -gdb_97197,CN=C1CC(C)CCO1,3.23107,1.07874,0.85207,2.6563,86.53,-0.2385,0.0271,0.2656,1426.3266,0.194692,-404.375831,-404.366368,-404.365423,-404.410233,35.266,-2068.544512942,-2082.1589482061,-2094.60621673,-1920.512629806 -gdb_97198,CN=C1CC(C)OCO1,3.56881,1.08622,0.87286,1.6364,79.34,-0.2458,0.0192,0.2651,1364.4921,0.170775,-440.302471,-440.29327,-440.292325,-440.336731,33.673,-1886.1772198531,-1898.1783294781,-1909.439605992,-1751.171168539 -gdb_97199,CN=C1CC(O)CCO1,3.31822,1.07887,0.85437,1.5241,79.15,-0.2432,0.0216,0.2648,1367.6652,0.171166,-440.300047,-440.290847,-440.289903,-440.334222,34.065,-1884.6561380371,-1896.657875171,-1907.919779194,-1749.596748458 -gdb_97200,CN=C1CCCC(C)O1,2.35128,1.35679,0.91213,2.7021,86.35,-0.2376,0.0273,0.2649,1347.5397,0.194435,-404.379903,-404.370394,-404.36945,-404.414478,35.409,-2071.0997295901,-2084.68529944,-2097.133195473,-1923.176405511 -gdb_97201,CN=C1CCOC(C)O1,2.57481,1.34519,0.93225,1.5906,79.23,-0.245,0.0194,0.2645,1289.5666,0.17056,-440.305884,-440.296679,-440.295735,-440.340149,33.784,-1888.31890807,-1900.317507659,-1911.579411682,-1753.315994301 -gdb_97202,CN=C1CN(CCO1)C,3.37254,1.11279,0.87522,2.6543,83.83,-0.2225,0.0259,0.2484,1377.3096,0.182918,-420.40623,-420.396878,-420.395934,-420.44068,34.24,-1939.015987689,-1951.8108961991,-1963.665796227,-1797.391598952 -gdb_97203,CN=C1CNCC(C)O1,2.41253,1.35386,0.91572,2.5482,82.71,-0.2214,0.0234,0.2448,1322.8939,0.183216,-420.415166,-420.405723,-420.404779,-420.449785,34.783,-1944.623408113,-1957.3612133041,-1969.216113332,-1803.105068397 -gdb_97204,CN=C1COCC(C)O1,2.47187,1.35723,0.91945,2.5857,79.26,-0.2408,0.0207,0.2616,1301.6479,0.1704,-440.293422,-440.284076,-440.283132,-440.328078,33.902,-1880.4988909121,-1892.409011732,-1903.670915755,-1745.741333162 -gdb_97205,CC1(CCOC1=NC)C,2.2268,1.47849,1.11988,2.4009,84.91,-0.2393,0.0371,0.2764,1226.4092,0.193341,-404.380224,-404.370152,-404.369208,-404.416306,36.653,-2071.301159979,-2084.533442262,-2096.981338295,-1924.323491963 -gdb_97206,CN=C1OCCC1(C)O,2.28056,1.50438,1.13358,2.1299,77.76,-0.253,0.0247,0.2777,1176.1627,0.170049,-440.309552,-440.3,-440.299056,-440.343929,35.194,-1890.620611082,-1902.401465048,-1913.663369071,-1755.687978321 -gdb_97207,CC1(C(=NC)OCO1)C,2.36343,1.46667,1.14297,1.1138,77.76,-0.2513,0.0274,0.2787,1179.516,0.169105,-440.307598,-440.297766,-440.296822,-440.342498,35.261,-1889.394458496,-1900.999609942,-1912.261513965,-1754.790012942 -gdb_97208,CN=C1C2(CC2)CCO1,2.33347,1.60305,1.0583,2.5519,82.7,-0.2362,0.0317,0.2678,1190.5094,0.171589,-403.158895,-403.15003,-403.149086,-403.193112,32.706,-1932.757840432,-1944.97042059,-1956.232324613,-1797.980829903 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-gdb_97229,CN=C1OCOC2CC12,3.26223,1.36518,1.04812,1.5222,75.77,-0.2467,0.015,0.2618,1154.5668,0.148388,-439.074093,-439.065935,-439.064991,-439.10728,30.409,-1743.210589365,-1754.089085389,-1764.164997402,-1620.902182666 -gdb_97230,CC1=CCCOC1=NC,2.32129,1.55945,0.97124,2.5791,87.6,-0.2326,-0.0215,0.2111,1250.6617,0.170997,-403.178536,-403.1693,-403.168356,-403.212955,33.799,-1945.082744701,-1957.06251902,-1968.324423043,-1810.43249099 -gdb_97231,CN=C1C(=NCCO1)N,2.49286,1.56958,1.00661,0.9541,79.25,-0.2288,-0.0266,0.2022,1178.7347,0.149085,-435.291578,-435.282829,-435.281885,-435.32538,32.363,-1718.8092743911,-1729.316285087,-1739.3921971,-1596.526595561 -gdb_97232,CN=C1CC=CCCO1,3.00688,1.26825,0.97566,2.1934,84.08,-0.2379,0.01,0.2479,1258.8038,0.171321,-403.154711,-403.14566,-403.144716,-403.18951,33.14,-1930.1323427761,-1942.2282062601,-1953.490110283,-1795.720542485 -gdb_97233,CN=C1CN=COCO1,3.2714,1.28368,1.0219,2.5195,72.73,-0.2533,0.0037,0.257,1170.4489,0.136829,-455.146036,-455.137578,-455.136634,-455.180339,30.071,-1639.751298008,-1649.5523610791,-1659.035277087,-1524.52056532 -gdb_97234,CN=C1NC=NCCO1,3.5537,1.22696,0.95544,1.1183,79.99,-0.2238,0.0022,0.226,1230.2973,0.149557,-435.280272,-435.271693,-435.270749,-435.314124,31.123,-1711.714657637,-1722.328344863,-1732.404256876,-1589.463354257 -gdb_97235,CN=C1C(=O)CCCN1,2.43861,1.479,0.95678,5.4332,80.83,-0.2267,-0.0447,0.182,1238.6626,0.160045,-419.234899,-419.226003,-419.225059,-419.268921,32.798,-1831.846863124,-1843.15081025,-1853.819718268,-1703.324862307 -gdb_97236,CN=C1C(=O)NCCN1,2.96268,1.42238,0.99275,4.5074,78.37,-0.2224,-0.0286,0.1938,1184.4101,0.149873,-435.304621,-435.296014,-435.29507,-435.338185,31.871,-1726.993874278,-1737.589991252,-1747.665903265,-1604.561848306 -gdb_97237,CN=C1NCCOC1=N,2.94441,1.43301,0.99871,3.7265,79.15,-0.2196,-0.0302,0.1894,1180.8142,0.149201,-435.274705,-435.266154,-435.26521,-435.308456,31.7,-1708.221315034,-1718.852572512,-1728.928484525,-1585.906633245 -gdb_97238,CN=C1C(=O)OCCN1,2.9856,1.44579,1.01231,4.2526,74.3,-0.2303,-0.0448,0.1855,1154.6981,0.136948,-455.17611,-455.167654,-455.16671,-455.209625,30.911,-1658.623003674,-1668.4253217631,-1677.908237771,-1542.897793894 -gdb_97239,CN=C1C(=O)CCCO1,2.45824,1.51134,0.97324,4.6343,77.13,-0.2479,-0.0584,0.1896,1209.4449,0.147255,-439.110306,-439.101432,-439.100488,-439.145226,31.665,-1765.934572782,-1776.363772362,-1786.439684375,-1644.71363918 -gdb_97240,CN=C1OCCNC1=N,2.53314,1.54289,0.99177,4.1726,78.29,-0.2258,-0.0265,0.1993,1186.9854,0.14941,-435.282771,-435.274021,-435.273077,-435.317266,31.632,-1713.2828026281,-1723.789185815,-1733.865097828,-1591.434987535 -gdb_97241,CN=C1C(=O)NCCO1,2.52122,1.53819,0.99321,5.4671,74.26,-0.251,-0.0312,0.2198,1173.6826,0.136778,-455.178252,-455.169583,-455.168639,-455.212449,30.972,-1659.967127952,-1669.635786624,-1679.118702632,-1544.66987931 -gdb_97242,CN=C1OCCOC1=N,2.53661,1.55644,1.02826,4.7914,74.88,-0.2503,-0.0325,0.2178,1152.6845,0.136098,-455.149046,-455.140426,-455.139482,-455.183371,30.696,-1641.640100098,-1651.339506711,-1660.822422719,-1526.423172608 -gdb_97243,CN=C1C(=O)OCCO1,2.91803,1.48813,1.05547,3.3644,69.8,-0.2492,-0.053,0.1962,1115.586,0.124156,-475.04783,-475.039503,-475.038559,-475.081442,29.834,-1590.397087649,-1599.3918016551,-1608.281721658,-1481.470310375 -gdb_97244,CN=C1C(=O)COCO1,2.58295,1.5072,0.99215,3.2001,70.04,-0.2556,-0.0709,0.1847,1158.318,0.123462,-475.029831,-475.021244,-475.0203,-475.064452,29.959,-1579.1025531581,-1587.934114824,-1596.824034827,-1470.8089324651 -gdb_97245,CN=C1OCCCC1C,2.21083,1.51152,0.95377,2.4415,85.81,-0.2391,0.0246,0.2638,1298.4589,0.194704,-404.374859,-404.36536,-404.364416,-404.409417,35.266,-2067.934574194,-2081.526419134,-2093.974315167,-1920.000582462 -gdb_97246,CN=C1OCCCC1O,2.25954,1.52217,1.00332,3.0403,78.11,-0.2497,0.0258,0.2755,1226.9107,0.171645,-440.302568,-440.293356,-440.292412,-440.337643,33.537,-1886.2380882261,-1898.232295252,-1909.494199275,-1751.743456747 -gdb_97247,CN=C1OCCNC1C,2.30197,1.52055,0.96543,2.6477,82.82,-0.2286,0.0251,0.2537,1266.5399,0.183439,-420.412561,-420.403212,-420.402268,-420.447003,34.523,-1942.988747168,-1955.785538205,-1967.640438233,-1801.359338359 -gdb_97248,CN=C1OCCOC1C,2.35982,1.51724,0.97356,2.1642,79.14,-0.2405,0.0188,0.2593,1243.0497,0.170585,-440.292126,-440.282837,-440.281892,-440.326667,33.784,-1879.685639248,-1891.631528081,-1902.892804595,-1744.855917963 -gdb_97249,CN=C1OCOCC1C,2.59709,1.38681,1.04934,1.3556,78.24,-0.2469,0.0177,0.2645,1212.0438,0.171253,-440.29637,-440.287206,-440.286261,-440.33057,33.401,-1882.3487874441,-1894.373114902,-1905.634391416,-1747.30508559 -gdb_97250,CN=C1OCOCC1O,2.34652,1.55176,1.02365,1.9991,71,-0.2589,0.0163,0.2752,1170.0638,0.14786,-476.222624,-476.213797,-476.212853,-476.256808,31.823,-1699.739275881,-1710.197340875,-1720.273252888,-1577.800471983 -gdb_97251,CN=C1C=CCCCO1,3.284,1.20023,0.92413,3.2676,88.93,-0.2273,-0.0224,0.2049,1302.7782,0.172032,-403.164418,-403.155591,-403.154646,-403.198434,32.694,-1936.223572639,-1948.459998139,-1959.721274653,-1801.320432801 -gdb_97252,CN=C1OCCNC=C1,3.45566,1.20471,0.93079,4.7788,86.94,-0.1932,-0.0029,0.1903,1268.8553,0.160836,-419.216401,-419.207564,-419.20662,-419.250339,32.552,-1820.2392016421,-1831.580171799,-1842.249079817,-1691.664490069 -gdb_97253,CN=C1OCOCC=C1,3.49787,1.22075,0.94576,2.6108,81.77,-0.2365,-0.0312,0.2052,1242.0766,0.148228,-439.088005,-439.079494,-439.07855,-439.121808,30.943,-1751.940494573,-1762.59747992,-1772.673391933,-1630.018633418 -gdb_97254,CN=C1CCCCCO1,3.12269,1.16072,0.91573,2.8072,85.83,-0.2363,0.0279,0.2641,1348.4975,0.195526,-404.363354,-404.354052,-404.353108,-404.39791,34.528,-2060.7150831491,-2074.4305473621,-2086.878443395,-1912.7798363991 -gdb_97255,CN=C1CCCOCO1,3.30178,1.18617,0.94139,2.3783,78.86,-0.2409,0.0229,0.2638,1283.1832,0.171909,-440.289746,-440.280794,-440.27985,-440.324022,32.706,-1878.192167828,-1890.3495271941,-1901.611431217,-1743.1961566581 -gdb_97256,CN=C1CCOCCO1,3.33118,1.16185,0.92558,1.6219,78.88,-0.2436,0.0206,0.2641,1293.1346,0.171335,-440.279757,-440.270697,-440.269752,-440.314152,33.016,-1871.9239804271,-1884.013568821,-1895.274845335,-1737.002642828 -gdb_97257,CN=C1COCCCO1,3.32229,1.1866,0.93888,3.0898,79.19,-0.2419,0.0209,0.2628,1287.682,0.171582,-440.280927,-440.271909,-440.270965,-440.315345,32.883,-1872.6581659571,-1884.774109729,-1896.036013752,-1737.751261065 -gdb_97258,CC(=O)C(N=CN)C#N,2.3337,1.18155,0.81471,4.2626,74.91,-0.244,-0.0315,0.2125,1361.8355,0.121487,-434.095189,-434.085195,-434.084251,-434.131083,34.588,-1595.916029304,-1603.864685807,-1612.75460581,-1488.317061074 -gdb_97259,NC=NC(C#C)C(N)=O,2.24361,1.21613,0.83398,0.6174,76.39,-0.227,0.014,0.241,1341.5386,0.122125,-434.061467,-434.051448,-434.050504,-434.097304,35.897,-1574.755170806,-1582.688139584,-1591.578059587,-1467.120434563 -gdb_97260,NC=[NH+]C(C#C)C([O-])=O,2.15599,0.87351,0.62371,3.0599,87.84,-0.1528,-0.0143,0.1385,1671.8459,0.106386,-453.921194,-453.909317,-453.908373,-453.961549,37.365,-1499.0035393441,-1504.882043656,-1513.178967654,-1400.941452896 -gdb_97261,NC=N[C-](C#N)C(N)=[NH2+],2.32005,1.18193,0.78601,4.3666,87,-0.1784,0.0024,0.1808,1385.1073,0.125231,-430.282892,-430.273312,-430.272368,-430.317114,35.347,-1552.826241292,-1561.034059012,-1569.923979015,-1443.817887848 -gdb_97262,CC(C#C)(C#C)N=CN,1.98955,1.24806,1.03698,2.5875,84.86,-0.2341,0.0207,0.2548,1271.3898,0.131768,-380.796691,-380.786385,-380.785441,-380.831534,38.126,-1693.885871929,-1702.528553386,-1712.011469394,-1579.506041445 -gdb_97263,CC(N=CN)(C#C)C#N,2.0033,1.25487,1.04288,5.9093,79.52,-0.2502,0.0033,0.2535,1244.6836,0.12136,-396.904826,-396.894783,-396.893839,-396.939614,36.176,-1613.1373863,-1621.0559223711,-1629.945842374,-1505.100416788 -gdb_97264,CC(C#N)(C#N)N=CN,2.03801,1.25886,1.05307,5.6565,74.56,-0.2647,-0.0148,0.2499,1216.8447,0.110729,-413.010099,-413.000221,-412.999277,-413.044939,34.407,-1530.592969913,-1537.725864716,-1546.022788714,-1428.966004836 -gdb_97265,CC(C)([NH+]=CN)C([O-])=O,2.71147,1.087,0.93451,7.1387,75.48,-0.2408,0.0033,0.2442,1315.3963,0.15712,-456.396333,-456.386045,-456.385101,-456.4326,37.22,-1796.4722982671,-1806.9021253561,-1817.5710333741,-1669.103031483 -gdb_97266,CC(C=O)(N=CN)C#N,2.22877,1.1592,1.04002,5.309,74.47,-0.2459,-0.0357,0.2103,1244.7832,0.121237,-434.088988,-434.078866,-434.077922,-434.124536,35.137,-1592.024845995,-1599.893181346,-1608.783101349,-1484.208759651 -gdb_97267,CN=CN(C)C(=N)C#N,4.15318,0.88088,0.73334,1.9413,84.81,-0.2452,-0.0638,0.1814,1498.9868,0.134916,-414.200532,-414.19059,-414.189646,-414.236195,34.037,-1649.748771396,-1658.618611111,-1668.101527119,-1535.267284454 -gdb_97268,CN=CN(C)C(=O)C#C,4.20595,0.88132,0.73528,2.2659,85.67,-0.2471,-0.051,0.1961,1506.1907,0.13321,-417.998904,-417.98886,-417.987916,-418.034211,34.906,-1684.100496583,-1692.906957889,-1702.389873897,-1569.755806603 -gdb_97269,CN=CN(C)C(=O)C#N,4.19748,0.88258,0.7359,3.7906,79.76,-0.2692,-0.0749,0.1943,1479.0901,0.122655,-434.099365,-434.089635,-434.088691,-434.134454,33.101,-1598.536506888,-1606.650825767,-1615.54074577,-1490.432393913 -gdb_97270,CN=CN(C)C(=N)C=O,4.26632,0.82089,0.69565,2.0665,83.39,-0.2328,-0.0846,0.1482,1584.1436,0.145769,-435.271405,-435.261304,-435.26036,-435.307705,34.612,-1706.150535334,-1715.809153862,-1725.885065875,-1585.435373986 -gdb_97271,CN=CN(C)C(=O)C=O,3.68515,0.91515,0.73984,1.1498,78.68,-0.2535,-0.0892,0.1642,1488.2997,0.133315,-455.172312,-455.162268,-455.161324,-455.208581,33.858,-1656.239724492,-1665.045558289,-1674.528474297,-1542.242674498 -gdb_97272,CC(CC([O-])=O)[NH+]=CN,2.56085,0.98473,0.73756,7.9035,77.03,-0.2378,0.0057,0.2435,1505.8865,0.158511,-456.395388,-456.385588,-456.384643,-456.430464,35.676,-1795.8793022621,-1806.615353743,-1817.283634252,-1667.762672259 -gdb_97273,C[NH+]=CN(C)CC([O-])=O,2.1883,1.50441,0.97662,3.8029,72.75,-0.2324,0.0142,0.2466,1233.6693,0.159306,-456.36994,-456.360733,-456.359789,-456.404156,33.258,-1779.91045323,-1791.018617548,-1801.687525566,-1651.254165487 -gdb_97274,CC(=O)C(C=O)N=CN,2.37043,1.12621,0.82872,3.6188,74.84,-0.2307,-0.0317,0.199,1372.3395,0.132092,-455.172164,-455.161994,-455.16105,-455.208167,35.249,-1656.1468531601,-1664.8736208231,-1674.356536831,-1541.9828857721 -gdb_97275,CC(=O)N(C=N)C=NC,2.3948,1.16118,0.80519,4.0925,81.97,-0.2464,-0.0201,0.2263,1418.8671,0.145351,-435.287855,-435.277795,-435.276851,-435.323498,34.885,-1716.473058384,-1726.157404781,-1736.233316794,-1595.345623623 -gdb_97276,CN=CN(C=N)C(=O)N,2.62469,1.14498,0.80116,1.9726,77.61,-0.2491,-0.0202,0.2289,1392.5954,0.135906,-451.375934,-451.366526,-451.365582,-451.410507,33.612,-1623.139252251,-1632.343554263,-1641.826470271,-1507.717756827 -gdb_97277,CC(=N)N(C=NC)C=O,2.64157,1.11118,0.79867,2.2153,80.87,-0.2509,-0.0252,0.2257,1429.1956,0.14591,-435.296869,-435.28696,-435.286016,-435.3324,34.516,-1722.12942451,-1731.908524766,-1741.984436779,-1600.931708741 -gdb_97278,CC(=O)N(C=NC)C=O,2.64853,1.11503,0.79229,1.3621,76.1,-0.2591,-0.037,0.2221,1415.0859,0.133252,-455.198084,-455.188225,-455.187281,-455.233679,33.808,-1672.41188644,-1681.333809402,-1690.81672541,-1557.99189538 -gdb_97279,CN=CN(C=O)C(=N)N,2.65199,1.13437,0.80297,1.4078,77.11,-0.2424,-0.0294,0.2129,1392.5859,0.135412,-451.361055,-451.351531,-451.350587,-451.396149,33.866,-1613.80254584,-1622.934056808,-1632.416972816,-1498.707982605 -gdb_97280,CN=CN(C=O)C(=O)N,2.66113,1.13895,0.80154,0.4087,72.12,-0.2603,-0.037,0.2233,1373.8584,0.123283,-471.27216,-471.262778,-471.261834,-471.306936,32.889,-1570.29107178,-1578.623136282,-1587.513056285,-1461.734524816 -gdb_97281,NC=NC(C=O)C(N)=O,2.69386,1.11762,0.81546,1.6839,70.95,-0.2346,-0.0364,0.1983,1342.1544,0.122681,-471.246843,-471.237315,-471.23637,-471.281666,34.14,-1554.404426427,-1562.644874615,-1571.534167109,-1445.877372386 -gdb_97282,CC(C)N(C=NC)C=O,2.66824,0.95082,0.83257,3.5957,85.93,-0.242,-0.0199,0.2221,1519.0731,0.180265,-420.440388,-420.429699,-420.428755,-420.476385,37.744,-1960.450440111,-1972.4063690881,-1984.261269116,-1819.796807797 -gdb_97283,CN=CN(C=O)C1CC1,2.04029,1.21884,0.81698,3.7621,83.46,-0.2344,-0.0206,0.2139,1433.5206,0.158074,-419.210518,-419.200952,-419.200008,-419.245723,33.963,-1816.547566195,-1827.431082291,-1838.099990309,-1688.767908525 -gdb_97284,CN=CN(C=N)C=NC,1.9899,1.06824,0.70111,0.5579,90.51,-0.2297,-0.0114,0.2183,1622.146,0.158141,-415.394222,-415.38403,-415.383086,-415.429707,35.334,-1770.948369692,-1781.438437645,-1792.107345663,-1642.984224376 -gdb_97285,CN=CN(C=NC)C=O,1.99907,1.0644,0.70059,2.3972,84.74,-0.2484,-0.028,0.2204,1602.5653,0.145553,-435.291763,-435.281688,-435.280744,-435.327258,34.449,-1718.925363556,-1728.600297318,-1738.676209331,-1597.705057463 -gdb_97286,CN=CN(CC#C)C=N,1.83619,1.2116,0.77589,1.5847,86.96,-0.2277,-0.0084,0.2193,1479.9764,0.145624,-398.092915,-398.08279,-398.081846,-398.129176,35.363,-1730.822306687,-1740.466492508,-1750.542404521,-1610.33869616 -gdb_97287,CN=CN(CC#C)C=O,1.85592,1.20196,0.77591,3.5529,81.04,-0.2502,-0.0236,0.2266,1459.9265,0.133157,-417.991372,-417.981384,-417.98044,-418.027365,34.405,-1679.374098795,-1688.215700605,-1697.698616613,-1565.459879989 -gdb_97288,CN=CN(CC#N)C=N,1.99075,1.14178,0.7821,3.5435,81.72,-0.2443,-0.0226,0.2217,1456.3203,0.135267,-414.19876,-414.189005,-414.188061,-414.234919,33.319,-1648.636825448,-1657.624009346,-1667.106925354,-1534.46658297 -gdb_97289,CN=CN(CC#N)C=O,1.91613,1.17824,0.77708,3.5761,76.08,-0.2669,-0.0384,0.2285,1436.0902,0.122701,-434.096103,-434.086457,-434.085513,-434.131987,32.42,-1596.48957253,-1604.656602165,-1613.546522168,-1488.88432921 -gdb_97290,CN=CN(CC=O)C=O,1.94729,1.06681,0.72277,2.854,76.45,-0.2529,-0.048,0.2049,1529.8199,0.132816,-455.170938,-455.160909,-455.159965,-455.207631,33.396,-1655.377527126,-1664.192773558,-1673.675689566,-1541.646540948 -gdb_97291,NC=[NH+]C1(CC1)C([O-])=O,2.85844,1.47355,1.09431,2.9268,68.99,-0.2379,0.0149,0.2528,1103.8714,0.137597,-455.169317,-455.161273,-455.160329,-455.202078,30.868,-1654.360335037,-1664.4211868341,-1673.904102842,-1538.161983471 -gdb_97292,C1C(CO1)(C#N)N=CN,2.5329,1.21504,0.9327,4.5032,73.95,-0.2492,0.01,0.2593,1250.6478,0.12381,-434.05435,-434.045281,-434.044337,-434.088823,32.089,-1570.289189253,-1578.818291581,-1587.708211584,-1461.798530734 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-gdb_97569,CCC#CC(O)C(C)=O,2.99711,0.73911,0.64915,3.3017,81.81,-0.2472,-0.0295,0.2177,1786.6853,0.155347,-423.021894,-423.010969,-423.010025,-423.060074,37.342,-1859.059418418,-1869.0907772921,-1879.75968531,-1733.506790189 -gdb_97570,CCC#CC(O)C(N)=O,2.87881,0.78321,0.68268,4.4783,77.79,-0.2462,0.0135,0.2597,1691.9245,0.145473,-439.094334,-439.083897,-439.082952,-439.131921,36.608,-1755.9119990341,-1765.360402047,-1775.435686551,-1636.364631935 -gdb_97571,NC(=O)C(O)C#CCO,3.42921,0.71574,0.62658,2.7314,70.68,-0.2552,0.0053,0.2605,1717.7396,0.122113,-475.01172,-475.001585,-475.000641,-475.048676,35.206,-1567.7377376591,-1575.597915393,-1584.487835396,-1460.909350481 -gdb_97572,NC(C#CCO)C(N)=O,2.96131,0.79299,0.66541,2.4165,74.1,-0.2398,0.0145,0.2543,1647.3126,0.134715,-455.130304,-455.119784,-455.11884,-455.167592,36.456,-1629.8793264201,-1638.386465933,-1647.869381941,-1516.521708097 -gdb_97573,[NH3+]C(C#CCO)C([O-])=O,3.53908,0.69706,0.61297,3.8189,70.45,-0.2572,0.0037,0.261,1749.1065,0.123144,-475.009575,-474.999663,-474.998719,-475.047154,33.948,-1566.3917308541,-1574.3918430951,-1583.2817630981,-1459.954281783 -gdb_97574,[NH3+]CC#CC(O)C([O-])=O,3.35699,0.7462,0.64458,4.3587,70.62,-0.2555,-0.0045,0.251,1691.3732,0.122596,-475.007347,-474.997415,-474.99647,-475.044156,34.295,-1564.9936408021,-1572.9812028631,-1581.8704953571,-1458.073009801 -gdb_97575,CC(C)C(C)C#CCO,3.07871,0.68923,0.59402,1.1837,92.17,-0.2407,0.036,0.2767,1947.4808,0.202324,-388.264896,-388.253096,-388.252152,-388.304226,41.416,-2147.5359733711,-2160.5731003551,-2173.613992393,-1996.2190806201 -gdb_97576,CC(C)C(O)C#CCO,3.48335,0.64342,0.60878,1.3637,84.46,-0.2604,0.0248,0.2852,1918.1516,0.179171,-424.192338,-424.180906,-424.179962,-424.230097,40.073,-1965.6719425001,-1977.162259799,-1989.017159827,-1826.48417121 -gdb_97577,CC(O)C(C)C#CCO,3.25377,0.68589,0.58834,0.9896,85.1,-0.2389,0.037,0.2759,1911.4681,0.178585,-424.189533,-424.177895,-424.176951,-424.22832,40.356,-1963.9117797551,-1975.2728302001,-1987.127730228,-1825.369087717 -gdb_97578,CC(O)C(O)C#CCO,3.42529,0.67643,0.5866,1.3632,77.73,-0.2493,0.0243,0.2736,1876.576,0.15527,-460.116334,-460.104998,-460.104053,-460.154667,39.093,-1781.6455156151,-1791.418340781,-1802.08662129,-1655.9328725911 -gdb_97579,CCC#CC(C)C(C)C,2.88765,0.71453,0.60634,0.1456,99.26,-0.2393,0.0581,0.2974,1985.4341,0.226069,-352.35017,-352.338221,-352.337277,-352.389391,42.631,-2337.379408686,-2352.1007698261,-2366.327653874,-2172.879179354 -gdb_97580,CCC#CC(C)C(C)O,3.07284,0.66664,0.63177,1.3167,92.03,-0.2354,0.0566,0.292,1956.6762,0.20252,-388.274361,-388.262607,-388.261663,-388.313043,41.492,-2153.4753460561,-2166.5413384541,-2179.582230492,-2001.7518274731 -gdb_97581,CCC#CC(O)C(C)C,2.97369,0.72213,0.64869,1.9627,91.54,-0.2474,0.0393,0.2866,1874.9928,0.202476,-388.275136,-388.263382,-388.262438,-388.313727,41.482,-2153.961665531,-2167.0276579291,-2180.068549967,-2002.181043629 -gdb_97582,CCC#CC(O)C(C)O,2.84059,0.73082,0.63319,3.0994,84.64,-0.2488,0.0289,0.2777,1840.187,0.17947,-424.204648,-424.193451,-424.192507,-424.242631,39.673,-1973.3965782901,-1985.034360204,-1996.889260232,-1834.3493690161 -gdb_97583,CC(C#CCO)C1CC1,2.86848,0.72596,0.60525,1.9721,88.38,-0.2464,0.0362,0.2826,1867.8416,0.180568,-387.044371,-387.03373,-387.032785,-387.082547,37.583,-2009.4971710601,-2021.4844754871,-2033.338748006,-1870.827094695 -gdb_97584,CC(C#CCO)C1CO1,2.43032,0.94018,0.74573,1.8986,79.88,-0.2519,0.03,0.2819,1556.576,0.156878,-422.965983,-422.955723,-422.954779,-423.002909,35.616,-1823.9747627191,-1834.423415078,-1845.092323096,-1697.635238204 -gdb_97585,CC(C#CCO)N1CC1,3.08196,0.73686,0.62313,1.7306,85.49,-0.2391,0.0321,0.2712,1806.2186,0.168683,-403.077483,-403.067071,-403.066127,-403.115065,36.555,-1881.671077724,-1892.9129014591,-1904.174805482,-1749.0056349801 -gdb_97586,CCC#CC(C)C1CC1,2.71712,0.76068,0.6186,0.1702,95.81,-0.2385,0.0615,0.2999,1899.0952,0.203991,-351.12656,-351.11567,-351.114725,-351.164677,38.934,-2197.40474111,-2211.0135287931,-2224.053793322,-2045.582703614 -gdb_97587,CCC#CC(C)C1CO1,2.88849,0.73789,0.6103,1.9731,88.38,-0.2462,0.0522,0.2984,1870.7543,0.180169,-387.049676,-387.039069,-387.038124,-387.087254,37.147,-2012.826106305,-2024.8347460381,-2036.689018557,-1873.780779558 -gdb_97588,CCC#CC(C)N1CC1,2.46754,0.88946,0.75967,1.5992,91.69,-0.2309,0.0483,0.2792,1644.0603,0.192383,-367.160997,-367.150403,-367.149458,-367.198043,37.853,-2070.4100971991,-2083.3154472931,-2095.762715817,-1924.2933715311 -gdb_97589,CCC#CC(O)C1CC1,2.88416,0.73345,0.6299,1.954,88.64,-0.2478,0.0417,0.2895,1859.1854,0.180363,-387.048915,-387.038205,-387.037261,-387.087395,37.756,-2012.3485719561,-2024.2925782621,-2036.14747829,-1873.8692583271 -gdb_97590,CCC#CC(O)C1CN1,3.33859,0.73314,0.65609,2.7251,84.82,-0.2372,0.0312,0.2684,1784.3604,0.16957,-403.090371,-403.079925,-403.078981,-403.1277,36.539,-1889.7584137161,-1900.9789021451,-1912.240806168,-1756.9342111951 -gdb_97591,CCC#CC(O)C1CO1,4.44256,0.65395,0.61337,1.5645,81.55,-0.2513,0.0397,0.291,1874.1416,0.15705,-422.972913,-422.96281,-422.961866,-423.010728,35.396,-1828.3234000891,-1838.8705713611,-1849.539479379,-1702.541731075 -gdb_97592,OCC#CC(O)C1CC1,2.93517,0.72543,0.6214,1.5237,81.24,-0.2568,0.027,0.2838,1804.7005,0.157073,-422.966268,-422.955881,-422.954937,-423.003491,36.359,-1824.1536027841,-1834.5225615,-1845.191469518,-1698.000448442 -gdb_97593,OCC#CC(O)C1CN1,3.02947,0.71724,0.61452,0.916,77.94,-0.25,0.0204,0.2704,1788.8527,0.145827,-439.005532,-438.995282,-438.994338,-439.043016,35.358,-1700.1879448161,-1709.753692012,-1719.8296040251,-1580.57594429 -gdb_97594,OCC#CC(O)C1CO1,3.45934,0.72631,0.6483,1.2392,73.65,-0.261,0.025,0.286,1710.2815,0.133707,-458.890115,-458.880336,-458.879392,-458.926603,34.016,-1640.0336770581,-1649.0064282491,-1658.489344257,-1526.5342417011 -gdb_97595,CC(CC#C)C#CCO,4.23524,0.58551,0.52857,1.7622,88.4,-0.2458,0.0282,0.274,2044.174,0.155397,-385.822117,-385.811057,-385.810113,-385.861045,38.226,-1870.3734056881,-1880.3206783561,-1890.989586374,-1745.5461778631 -gdb_97596,CC(CC#N)C#CCO,4.37079,0.57493,0.52712,3.1831,82.47,-0.2671,0.0144,0.2814,2018.2015,0.145508,-401.932956,-401.922386,-401.921442,-401.97093,35.985,-1791.321704395,-1800.6872762201,-1810.763188233,-1672.273206951 -gdb_97597,CCC#CC(C)CC#C,4.46569,0.57241,0.53451,0.8092,95.58,-0.2438,0.0452,0.289,2121.7795,0.179162,-349.907594,-349.896397,-349.895452,-349.945762,39.452,-2060.3442253301,-2071.9832622621,-2083.837534781,-1921.9251525651 -gdb_97598,CCC#CC(C)CC#N,4.60643,0.56762,0.53336,4.3414,90.1,-0.2591,0.0259,0.285,2092.3523,0.168983,-366.016013,-366.005214,-366.00427,-366.053522,37.336,-1979.773952257,-1990.7735575181,-2002.035461541,-1847.3187250281 -gdb_97599,CCC#CC(N)CC#N,4.89582,0.57015,0.53758,4.1237,86.68,-0.2522,0.0191,0.2713,2057.8955,0.158097,-382.057816,-382.047179,-382.046235,-382.095202,36.834,-1857.40153964,-1867.6136211061,-1878.282529124,-1731.246502771 -gdb_97600,CCC#CC(O)CC#C,4.21954,0.60179,0.54062,2.4699,88.28,-0.2497,0.03,0.2797,2038.8799,0.155436,-385.828433,-385.817427,-385.816483,-385.86633,38.303,-1874.3367525321,-1884.3179106861,-1894.986818704,-1748.8625629281 -gdb_97601,CCC#CC(O)CC#N,5.04312,0.56496,0.53472,5.9267,83.09,-0.2695,0.0149,0.2844,2052.2914,0.145179,-401.936705,-401.926077,-401.925133,-401.974387,36.196,-1793.6742356361,-1803.0034119391,-1813.079323952,-1674.442505564 -gdb_97602,NC(CC#N)C#CCO,4.21354,0.58807,0.52941,4.459,79.23,-0.2602,0.0072,0.2675,1981.3529,0.134702,-417.974159,-417.963671,-417.962726,-418.012013,35.536,-1668.572786378,-1677.100633688,-1686.582922187,-1555.826361821 -gdb_97603,OCC#CC(O)CC#C,4.40493,0.58915,0.54457,1.4616,80.66,-0.2592,0.0182,0.2774,1968.5961,0.131956,-421.745478,-421.734733,-421.733789,-421.783354,36.942,-1685.948510588,-1694.315715594,-1703.798631602,-1573.576081395 -gdb_97604,OCC#CC(O)CC#N,4.43252,0.58781,0.54358,4.4642,75.32,-0.2804,0.0032,0.2836,1937.1387,0.121717,-437.85294,-437.842578,-437.841634,-437.890694,34.836,-1604.7777114021,-1612.496072102,-1621.385992105,-1498.706100078 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-gdb_98217,CCC(=N)N(C)C(=O)N,2.68381,1.18561,0.84609,4.4252,78.95,-0.2468,0.0121,0.2589,1379.7196,0.170845,-436.509254,-436.499216,-436.498272,-436.545027,36.885,-1855.060303561,-1866.535560644,-1877.797464667,-1720.643483198 -gdb_98218,CCC(=O)C(C)C(C)=O,2.25238,1.12746,0.95632,1.3857,79.89,-0.244,-0.0419,0.2021,1383.9448,0.178287,-424.278385,-424.267338,-424.266394,-424.315334,38.63,-2019.6672094231,-2031.399117687,-2043.254017715,-1879.971155843 -gdb_98219,CCC(=O)C(C)C(N)=O,2.82472,0.94444,0.90352,2.4447,76.53,-0.2413,-0.0291,0.2122,1430.8953,0.168696,-440.35281,-440.342227,-440.341283,-440.389366,37.509,-1917.7653954041,-1928.899287591,-1940.161191614,-1784.200104754 -gdb_98220,CCC(=O)C(O)C(C)=O,2.39061,1.16432,0.90143,0.4551,73.41,-0.2486,-0.046,0.2027,1356.3527,0.154951,-460.208575,-460.198129,-460.197185,-460.244969,36.728,-1839.5275732841,-1849.8588814601,-1860.527789478,-1712.598190309 -gdb_98221,CCC(=O)C(O)C(N)=O,2.46526,1.18426,0.89556,0.8084,69.62,-0.2503,-0.0327,0.2176,1323.1853,0.145426,-476.284933,-476.274997,-476.274053,-476.320483,35.69,-1738.8387341621,-1748.600891675,-1758.676803688,-1617.757107558 -gdb_98222,CCC(=O)N(C)C(=N)C,3.02887,1.08609,0.82038,1.3464,83.18,-0.2442,-0.0054,0.2388,1439.8022,0.181002,-420.451053,-420.440422,-420.439478,-420.488033,37.607,-1967.142823596,-1979.135148095,-1990.990048123,-1827.106032629 -gdb_98223,CCC(=O)N(C)C(=O)C,3.21864,1.03759,0.81529,5.6256,77.95,-0.2338,-0.0155,0.2183,1447.6635,0.167697,-440.339132,-440.328408,-440.327464,-440.376055,37.288,-1909.1823273021,-1920.22774072,-1931.489644743,-1775.8473324551 -gdb_98224,CCC(=O)N(C)C(=O)N,3.21808,1.08206,0.82213,2.2758,74.11,-0.2633,-0.0064,0.2569,1387.9197,0.158069,-456.427598,-456.417464,-456.41652,-456.463268,36.147,-1816.0913671521,-1826.6178306271,-1837.286738645,-1688.347477495 -gdb_98225,CC(=N)N(C)C(=O)CO,3.08166,1.09642,0.82362,2.1181,76.08,-0.2572,-0.0194,0.2379,1372.7876,0.158029,-456.375538,-456.36554,-456.364596,-456.411467,35.706,-1783.423248612,-1794.035053311,-1804.703961329,-1655.841883786 -gdb_98226,CC(=O)N(C)C(=N)CO,2.73167,1.17592,0.84079,2.7308,75.46,-0.2484,-0.0089,0.2395,1358.1438,0.158146,-456.373928,-456.363827,-456.362883,-456.409844,36.065,-1782.412959122,-1792.960130394,-1803.629038412,-1654.823436679 -gdb_98227,CC(=O)N(C)C(=O)CN,3.24489,1.03495,0.81089,5.0049,74.2,-0.2331,-0.0189,0.2141,1417.6531,0.15709,-456.381839,-456.371142,-456.370197,-456.418914,36.759,-1787.3771828211,-1797.550358729,-1808.218639238,-1660.514943309 -gdb_98228,CC(=O)N(C)C(=O)CO,3.28233,1.05031,0.81505,5.7937,70.93,-0.2503,-0.0291,0.2212,1380.7935,0.144817,-476.263467,-476.253432,-476.252488,-476.299326,35.275,-1725.368625968,-1735.06866009,-1745.1445721031,-1604.480899645 -gdb_98229,CN(C(=O)CO)C(=N)N,3.21668,1.09919,0.83172,1.6953,72.35,-0.2396,-0.0139,0.2257,1338.37,0.147099,-472.439015,-472.42929,-472.428346,-472.474106,35.361,-1674.651466061,-1684.545400464,-1694.621312477,-1552.92162266 -gdb_98230,CN(C(=N)CO)C(=O)N,3.24066,1.06571,0.813,3.1389,71.31,-0.2433,0.0053,0.2486,1355.0414,0.147517,-472.44475,-472.435037,-472.434093,-472.47973,35.272,-1678.250230176,-1688.151694687,-1698.2276067,-1556.450733276 -gdb_98231,CN(C(=O)CN)C(=O)N,3.24147,1.07802,0.82063,1.0206,70.3,-0.2507,-0.0101,0.2406,1356.9842,0.147375,-472.470042,-472.459905,-472.458961,-472.506013,35.676,-1694.121187804,-1703.756588499,-1713.832500512,-1572.943552323 -gdb_98232,CN(C(=O)CO)C(=O)N,3.26806,1.09118,0.82652,0.3563,67.09,-0.2742,-0.0207,0.2535,1321.1509,0.134829,-492.350815,-492.341155,-492.34021,-492.385868,34.465,-1631.576110756,-1640.6222805,-1650.104568999,-1516.559986146 -gdb_98233,CNC(=[NH2+])C(C)C([O-])=O,2.00346,0.85841,0.81887,0.1318,76.27,-0.1856,0.044,0.2297,1570.9575,0.155608,-456.400055,-456.388079,-456.387135,-456.440471,39.01,-1798.8078867651,-1808.1784786621,-1818.84738668,-1674.0421548221 -gdb_98234,CNC(=[NH2+])C(N)C([O-])=O,1.66408,1.1477,0.97603,1.2412,71.64,-0.1752,0.0423,0.2175,1363.9479,0.144569,-472.441046,-472.429117,-472.428173,-472.480938,38.838,-1675.92593684,-1684.4368414071,-1694.51275342,-1557.208764148 -gdb_98235,CNC(=[NH2+])C(O)C([O-])=O,2.47179,1.34135,0.93328,8.8752,68.68,-0.2284,-0.0283,0.2001,1229.9128,0.134439,-492.329522,-492.320277,-492.319333,-492.363725,33.553,-1618.2145616191,-1627.521147598,-1637.004063606,-1502.665054359 -gdb_98236,CNC(=O)C(C)C(C)=O,2.43607,1.10373,0.95527,2.1794,77.66,-0.2401,-0.0302,0.2099,1363.5398,0.168242,-440.3477,-440.336767,-440.335823,-440.384883,37.422,-1914.558824414,-1925.473088451,-1936.734992474,-1781.386981907 -gdb_98237,CNC(=O)C(C)C(N)=O,2.76673,0.98173,0.95591,3.2646,74.1,-0.2384,0.0114,0.2498,1366.1365,0.158461,-456.421479,-456.410983,-456.410039,-456.458091,36.685,-1812.251639581,-1822.550944798,-1833.219852816,-1685.098863402 -gdb_98238,CNC(=O)C(N)C(N)=O,2.6812,1.14035,0.91072,5.524,70.11,-0.2349,0.0023,0.2372,1308.2798,0.147616,-472.46122,-472.450966,-472.450022,-472.497058,36.254,-1688.5853034061,-1698.147285548,-1708.223197561,-1567.324209228 -gdb_98239,CNC(=O)C([NH3+])C([O-])=O,2.46561,1.26953,0.90732,2.4654,66.28,-0.2618,-0.0022,0.2596,1267.7479,0.136283,-492.354868,-492.345443,-492.344499,-492.389965,33.198,-1634.1194047331,-1643.3130390921,-1652.7959551,-1519.130890519 -gdb_98240,CNC(=O)C(O)C(C)=O,2.63151,1.13834,0.91179,0.9822,71.12,-0.2498,-0.0335,0.2164,1323.0334,0.145214,-476.28086,-476.270735,-476.269791,-476.316733,35.349,-1736.2828900051,-1745.9264483171,-1756.00236033,-1615.403948808 -gdb_98241,CNC(=O)C(O)C(N)=O,2.73299,1.12649,0.93314,6.0327,66.74,-0.2495,-0.0021,0.2474,1284.4369,0.134577,-492.339736,-492.329653,-492.328709,-492.375722,35.343,-1624.6239385451,-1633.404671982,-1642.88758799,-1510.193279832 -gdb_98242,CC(=N)N(C)C(=O)NC,3.06709,1.12731,0.8473,2.3612,80.43,-0.2356,0.0158,0.2514,1382.7212,0.170097,-436.510796,-436.500148,-436.499204,-436.54745,37.184,-1856.027922439,-1867.120399032,-1878.382303055,-1722.163937505 -gdb_98243,CC(=O)N(C)C(=O)NC,2.73556,1.23546,0.86489,2.0866,75.12,-0.248,-0.0064,0.2415,1343.4097,0.157618,-456.422418,-456.411939,-456.410994,-456.459307,35.994,-1812.840870532,-1823.150843402,-1833.819123911,-1685.861914346 -gdb_98244,CNC(=O)N(C)C(=O)N,2.74593,1.26204,0.8748,3.0777,71.52,-0.2429,0.0216,0.2645,1301.6184,0.147242,-472.487851,-472.477666,-472.476721,-472.524166,35.569,-1705.296495585,-1714.901775848,-1724.977060352,-1584.3347232 -gdb_98245,CC(=O)N(C)C(=N)OC,3.28113,1.11397,0.84589,4.1931,75.11,-0.2434,-0.0018,0.2416,1366.8984,0.157723,-456.381562,-456.371284,-456.37034,-456.418256,35.724,-1787.203362828,-1797.639465007,-1808.308373025,-1660.102042387 -gdb_98246,CN(C(=O)N)C(=N)OC,2.69469,1.29348,0.8984,2.3812,71.84,-0.2479,0.0195,0.2674,1273.7801,0.147317,-472.448465,-472.438566,-472.437622,-472.483882,35.336,-1680.581426111,-1690.366173948,-1700.442085961,-1559.056150644 -gdb_98247,COC(=O)C(C)C(C)=O,2.41914,1.17065,0.97799,1.6206,73.32,-0.2504,-0.0284,0.222,1308.9757,0.155477,-460.221245,-460.210538,-460.209594,-460.258355,36.468,-1847.4781123141,-1857.645640641,-1868.314548659,-1720.998025783 -gdb_98248,COC(=O)C(C)C(N)=O,2.52784,1.22669,0.92778,4.4934,69.6,-0.2523,-0.004,0.2483,1284.6282,0.145366,-476.294746,-476.284332,-476.283388,-476.331145,35.991,-1744.9964799791,-1754.45868819,-1764.534600203,-1624.4476085161 -gdb_98249,COC(=O)C(N)C(N)=O,2.57075,1.24055,0.92782,4.9594,66.07,-0.2383,-0.0093,0.229,1257.4882,0.134901,-492.340142,-492.330019,-492.329075,-492.375901,35.22,-1624.8787071991,-1633.6343402761,-1643.1172562841,-1510.3056039431 -gdb_98250,COC(=O)C(O)C(C)=O,2.46754,1.21662,0.94758,4.2819,66.43,-0.2661,-0.0424,0.2237,1268.9428,0.131969,-496.14562,-496.135332,-496.134388,-496.182003,34.901,-1663.6895113401,-1672.342232941,-1681.825148949,-1549.8681638661 -gdb_98251,COC(=O)C(O)C(N)=O,2.61037,1.23731,0.94146,5.401,62.56,-0.268,-0.0104,0.2576,1234.1049,0.122217,-512.219562,-512.209807,-512.208863,-512.254906,34.068,-1561.4846104741,-1569.582614119,-1578.472534122,-1453.3886551161 -gdb_98252,CC(=N)N(C)C(=O)OC,3.12255,1.15984,0.85918,1.2395,76.43,-0.2454,0.0079,0.2533,1345.1935,0.15803,-456.391093,-456.380767,-456.379823,-456.427928,35.615,-1793.1841511071,-1803.590132854,-1814.259040872,-1666.171309435 -gdb_98253,CC(=O)N(C)C(=O)OC,3.29795,1.11473,0.85894,4.8543,71.15,-0.2446,-0.0048,0.2398,1346.3298,0.144854,-476.281084,-476.270666,-476.269722,-476.317853,35.156,-1736.4234520211,-1745.883150196,-1755.959062209,-1616.1067588881 -gdb_98254,CN(C(=N)N)C(=O)OC,3.25614,1.16421,0.87112,1.578,72.66,-0.2276,0.0188,0.2463,1308.6406,0.147239,-472.454087,-472.444129,-472.443185,-472.489529,35.165,-1684.1092817091,-1693.857006515,-1703.932918528,-1562.599693967 -gdb_98255,CN(C(=O)N)C(=O)OC,3.30643,1.1571,0.86649,2.8907,67.44,-0.2637,0.0127,0.2764,1290.6816,0.134954,-492.366474,-492.356544,-492.3556,-492.401944,34.344,-1641.4022741871,-1650.2790165011,-1659.761932509,-1526.64782083 -gdb_98256,NC(=O)C(O)C(=O)CO,2.31896,1.2732,0.97438,1.7925,62.67,-0.2516,-0.0466,0.205,1213.3428,0.122463,-512.198346,-512.1887,-512.187756,-512.234023,34.228,-1548.1713795301,-1556.3377816561,-1565.2277016591,-1440.284384669 -gdb_98257,CC(C)C(C)C(=O)CO,2.66567,0.95463,0.83051,2.9531,82.37,-0.2607,-0.0233,0.2374,1515.6475,0.202273,-425.454406,-425.443185,-425.44224,-425.491364,40.444,-2129.7793511981,-2143.1791783841,-2156.2194429131,-1976.717983427 -gdb_98258,CC(C)C(O)C(=O)CO,2.6733,0.98152,0.87385,1.7709,75.42,-0.2737,-0.0396,0.2342,1434.2675,0.178894,-461.383027,-461.372201,-461.371256,-461.419319,38.888,-1948.6551534381,-1960.525113682,-1972.3793862011,-1808.290802773 -gdb_98259,CC(C)N(C)C(=O)CO,2.98742,0.93009,0.8456,4.4919,80.12,-0.2455,0.0243,0.2698,1490.2996,0.191917,-441.517243,-441.506288,-441.505344,-441.553728,39.166,-2020.6059628871,-2033.283527214,-2045.731423247,-1873.625157326 -gdb_98260,CC(N(C)C)C(=O)CO,2.87911,0.96841,0.84971,3.1871,79.89,-0.2231,-0.0265,0.1966,1467.3507,0.190802,-441.479377,-441.468464,-441.46752,-441.51579,39.177,-1996.844707093,-2009.548626798,-2021.996522831,-1849.818720884 -gdb_98261,CC(O)C(C)C(=O)CO,2.5833,1.01814,0.8481,4.2397,75.51,-0.2591,-0.0209,0.2382,1443.4358,0.17875,-461.381172,-461.370204,-461.36926,-461.417557,39.31,-1947.4911242431,-1959.2719782091,-1971.126878237,-1807.1851319151 -gdb_98262,CC(O)C(O)C(=O)CO,2.58425,1.08221,0.81001,2.6172,69.11,-0.268,-0.0382,0.2298,1404.9671,0.15538,-497.309587,-497.299069,-497.298125,-497.345786,37.665,-1766.2376596291,-1776.523159648,-1787.192067666,-1638.929888727 -gdb_98263,CCC(=O)C(C)C(C)C,2.67512,0.93691,0.81992,2.3038,89.3,-0.2367,-0.0064,0.2304,1592.8132,0.225392,-389.530322,-389.518538,-389.517593,-389.567945,42.289,-2313.7505572911,-2328.574829907,-2342.801086446,-2147.991544905 -gdb_98264,CCC(=O)C(C)C(C)O,3.05371,0.90022,0.83076,3.3648,82.51,-0.2478,-0.0217,0.2261,1547.871,0.202656,-425.461797,-425.450631,-425.449687,-425.498479,40.225,-2134.4172702171,-2147.851610398,-2160.892502436,-1981.182709962 -gdb_98265,CCC(=O)C(O)C(C)C,2.62178,0.97482,0.86857,2.7486,82.39,-0.2619,-0.0237,0.2382,1502.5363,0.202273,-425.461494,-425.450259,-425.449314,-425.498314,40.421,-2134.2271349901,-2147.61817705,-2160.658441579,-1981.079170977 -gdb_98266,CCC(=O)C(O)C(C)O,2.72625,1.00012,0.87317,2.2575,75.37,-0.2636,-0.0258,0.2378,1446.6953,0.179408,-461.390799,-461.38015,-461.379206,-461.426829,38.541,-1953.5321533861,-1965.513182723,-1977.368082751,-1813.0033953631 -gdb_98267,CCC(=O)N(C)C(C)C,2.93945,0.92343,0.8423,3.3092,87.35,-0.2307,0.0384,0.2691,1559.2424,0.214709,-405.591874,-405.580233,-405.579289,-405.629392,41.196,-2203.770819915,-2217.7956460651,-2231.429534108,-2044.323293051 -gdb_98268,CNC(=O)C(C)C(C)C,2.59449,0.99441,0.85715,3.1875,87.08,-0.2392,0.0389,0.2781,1520.766,0.214995,-405.597797,-405.586046,-405.585102,-405.635551,41.58,-2207.487555722,-2221.443355882,-2235.077243925,-2048.188120982 -gdb_98269,CNC(=O)C(C)C(C)O,2.47822,1.06717,0.9001,3.4764,79.7,-0.2318,0.042,0.2738,1425.9045,0.192188,-441.526311,-441.515104,-441.514159,-441.56301,39.794,-2026.2962144991,-2038.815646558,-2051.262915082,-1879.449695864 -gdb_98270,CNC(=O)C(O)C(C)C,2.60513,1.01363,0.90812,3.9897,79.69,-0.2536,0.0222,0.2758,1441.1851,0.192003,-441.528774,-441.517622,-441.516678,-441.565586,39.631,-2027.841769166,-2040.39571422,-2052.843610253,-1881.066159048 -gdb_98271,CNC(=O)C(O)C(C)O,2.67055,1.10379,0.88605,1.7331,72.63,-0.2448,0.0184,0.2632,1375.8324,0.169256,-477.454389,-477.44371,-477.442766,-477.491126,37.787,-1844.831279352,-1855.904303166,-1867.166207189,-1711.123544159 -gdb_98272,CC(C)N(C)C(=O)NC,2.98677,0.95259,0.86498,3.5098,84.45,-0.2239,0.0666,0.2905,1505.6474,0.203794,-421.648575,-421.636937,-421.635993,-421.686064,40.715,-2090.74703638,-2103.884564804,-2116.925456842,-1937.658685722 -gdb_98273,COC(=O)C(C)C(C)C,2.7648,0.9912,0.85384,1.5033,82.74,-0.264,0.0181,0.2821,1499.177,0.20278,-425.4749,-425.46352,-425.462576,-425.512258,40.096,-2142.639520644,-2155.9395738991,-2168.980465937,-1989.829156473 -gdb_98274,COC(=O)C(C)C(C)O,2.82006,0.98817,0.85175,2.5707,75.66,-0.266,0.0133,0.2792,1448.8615,0.17922,-461.401809,-461.390676,-461.389732,-461.4391,38.924,-1960.4410274761,-1972.118342457,-1983.973242485,-1820.703558302 -gdb_98275,COC(=O)C(C)N(C)C,2.58709,1.01729,0.96044,1.4214,79.84,-0.2086,0.0143,0.2229,1419.5146,0.191292,-441.501682,-441.490499,-441.489555,-441.538429,39.111,-2010.8412953381,-2023.375787613,-2035.823683646,-1864.024897135 -gdb_98276,COC(=O)C(N)C(C)O,2.64285,1.0779,0.9284,2.637,72.16,-0.247,0.0084,0.2554,1365.1067,0.169195,-477.450454,-477.439861,-477.438917,-477.486418,37.628,-1842.362031437,-1853.489021025,-1864.750925048,-1708.169231787 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-gdb_99245,CC(=O)CNC(=O)OC,4.92883,0.70202,0.62553,1.4594,70.93,-0.2546,-0.0274,0.2272,1764.1712,0.14434,-476.286606,-476.275833,-476.274889,-476.325678,35.313,-1739.8885567191,-1749.125489199,-1759.201401212,-1621.017016813 -gdb_99246,COC(=O)NCC(=O)N,5.01821,0.7108,0.63135,2.6978,67.07,-0.2503,0.0167,0.267,1708.8326,0.134189,-492.357698,-492.347121,-492.346176,-492.395667,35,-1635.8952552031,-1644.3659991941,-1653.8482876931,-1522.7089468371 -gdb_99247,C(CC(=O)N)C(=O)CO,5.09657,0.61482,0.57326,2.81,70.15,-0.2457,-0.0091,0.2366,1869.6629,0.144275,-476.265897,-476.255181,-476.254236,-476.303723,36.404,-1726.893472838,-1736.1661733311,-1746.241457835,-1607.240056718 -gdb_99248,C(C(=O)N)NC(=O)CO,5.13473,0.67451,0.60063,5.5015,66.92,-0.2526,0.0063,0.2589,1752.1088,0.134311,-492.345738,-492.335472,-492.334528,-492.383102,35.022,-1628.390247563,-1637.056146853,-1646.539062861,-1514.824296252 -gdb_99249,C(C(=O)OCC(=O)N)O,4.02064,0.83309,0.82486,2.6592,62.35,-0.2565,0.0153,0.2719,1427.3733,0.121584,-512.207695,-512.197595,-512.196651,-512.244565,34.236,-1554.037961171,-1561.919474211,-1570.809394214,-1446.899584547 -gdb_99250,C(C(=O)CO)NC(=O)N,4.76535,0.68771,0.62663,2.5046,66.8,-0.2586,-0.0372,0.2214,1712.8909,0.13437,-492.33379,-492.323828,-492.322884,-492.370315,34.829,-1620.892770031,-1629.749432057,-1639.232348065,-1506.800338669 -gdb_99251,C(C(=O)COC(=O)N)O,4.05009,0.82436,0.82068,2.2775,62.2,-0.2485,-0.0141,0.2343,1430.9294,0.121541,-512.201587,-512.191628,-512.190684,-512.238091,34.118,-1550.2051361991,-1558.1751280081,-1567.065048011,-1442.8370912811 -gdb_99252,NCC(=[NH2+])NCC([O-])=O,4.60781,0.69639,0.61778,7.9332,72.35,-0.2424,0.0091,0.2514,1735.4591,0.147801,-472.44485,-472.435048,-472.434104,-472.480622,35.017,-1678.312981076,-1688.158597286,-1698.234509299,-1557.010471304 -gdb_99253,[NH3+]CC(=O)NCC([O-])=O,4.92864,0.68985,0.61513,9.0776,68.56,-0.2432,0.0004,0.2436,1724.5297,0.135817,-492.326185,-492.316752,-492.315808,-492.362185,33.049,-1616.1205640861,-1625.309178373,-1634.792094381,-1501.698690499 -gdb_99254,C(C(=O)OCC(=O)N)N,2.98149,1.07424,0.94626,4.1487,65.98,-0.234,0.0088,0.2428,1282.02,0.13525,-492.334814,-492.32481,-492.323866,-492.371384,34.567,-1621.5353392471,-1630.365645895,-1639.848561903,-1507.47114579 -gdb_99255,OCC(=[NH2+])NCC([O-])=O,4.65364,0.69114,0.61306,6.6431,68.37,-0.2473,0.0019,0.2493,1713.0862,0.134839,-492.321561,-492.311767,-492.310823,-492.357469,34.515,-1613.21896247,-1622.1810460081,-1631.663962016,-1498.739358055 -gdb_99256,CC(C)CCC(=O)CO,4.33521,0.59785,0.54212,3.0161,83.31,-0.2647,-0.0231,0.2416,2073.9737,0.202322,-425.455428,-425.444157,-425.443213,-425.493777,39.845,-2130.4206653961,-2143.7891171321,-2156.8300091701,-1978.2321626441 -gdb_99257,CC(C)CNC(=O)CO,3.75002,0.70389,0.65705,4.2008,80.09,-0.2534,0.0214,0.2747,1798.3763,0.192215,-441.525842,-441.514825,-441.51388,-441.563403,39.068,-2026.0019127781,-2038.640571547,-2051.087840071,-1879.696306901 -gdb_99258,CC(C)COC(=O)CN,4.27224,0.66649,0.60692,1.9446,79.94,-0.2448,0.0171,0.2619,1906.3667,0.192002,-441.524444,-441.513107,-441.512163,-441.562833,39.145,-2025.1246551961,-2037.562511085,-2050.010407118,-1879.338626771 -gdb_99259,CC(C)COC(=O)CO,4.37554,0.66751,0.60835,3.2117,76.61,-0.2685,0.006,0.2744,1868.7993,0.179492,-461.404008,-461.393109,-461.392165,-461.441299,37.998,-1961.8209197671,-1973.645071854,-1985.499971882,-1822.083450593 -gdb_99260,CC(C)OCC(=O)CO,3.3257,0.74145,0.63727,3.9464,76.74,-0.2631,-0.0255,0.2376,1779.5929,0.178107,-461.374008,-461.363021,-461.362077,-461.411793,38.433,-1942.9956497671,-1954.7645810621,-1966.6194810901,-1803.5681700391 -gdb_99261,CC(O)CCC(=O)CO,4.60028,0.5914,0.56455,2.6428,76.45,-0.2642,-0.0222,0.2421,1990.5783,0.179011,-461.382993,-461.372123,-461.371179,-461.420375,38.506,-1948.6338181321,-1960.47616798,-1972.331068008,-1808.953452277 -gdb_99262,CC(O)CNC(=O)CO,4.40016,0.65651,0.59105,4.8579,73.88,-0.2511,0.025,0.276,1866.4931,0.168949,-477.453646,-477.443054,-477.442109,-477.490545,37.514,-1844.365040165,-1855.4926572621,-1866.7539337761,-1710.75896143 -gdb_99263,CC(O)COC(=O)CN,4.17817,0.79029,0.73814,2.0921,72.51,-0.2505,0.0037,0.2542,1607.2806,0.169144,-477.451223,-477.440558,-477.439614,-477.48808,37.456,-1842.8445858581,-1853.926394798,-1865.188298821,-1709.212151745 -gdb_99264,CC(O)COC(=O)CO,4.21758,0.79587,0.74764,3.1512,69.2,-0.2709,-0.004,0.2668,1565.0786,0.156445,-497.33005,-497.3197,-497.318756,-497.366134,36.494,-1779.0783762961,-1789.469297827,-1800.138205845,-1651.698441859 -gdb_99265,CCC(=O)CCC(C)C,4.23891,0.59769,0.54352,2.4374,90.41,-0.2403,-0.0053,0.235,2153.0923,0.225279,-389.532024,-389.520125,-389.519181,-389.571451,41.753,-2314.818577609,-2329.57068669,-2343.797570738,-2150.191591459 -gdb_99266,CCC(=O)CCC(C)O,4.4418,0.59517,0.56382,1.216,83.39,-0.2405,-0.0046,0.2359,2068.0871,0.202014,-425.459532,-425.448057,-425.447113,-425.497688,40.416,-2132.9959623321,-2146.236402232,-2159.27729427,-1980.686350343 -gdb_99267,CCC(=O)COC(C)C,3.18677,0.74103,0.63455,2.8586,83.78,-0.2409,-0.008,0.2329,1853.0367,0.201102,-425.450761,-425.439156,-425.438212,-425.489786,40.293,-2127.4920808931,-2140.650944623,-2153.6918366611,-1975.727774225 -gdb_99268,CCC(=O)NCC(C)C,4.13516,0.67167,0.66303,3.3626,87.66,-0.2408,0.0371,0.2779,1881.018,0.215398,-405.601628,-405.590083,-405.589139,-405.639918,40.869,-2209.891542701,-2223.976609715,-2237.610497758,-2050.9284527851 -gdb_99269,CCC(=O)NCC(C)O,4.22348,0.66341,0.59616,3.0901,81.26,-0.239,0.0384,0.2773,1928.8728,0.192094,-441.529507,-441.518365,-441.517421,-441.567249,39.381,-2028.3017332631,-2040.861953407,-2053.30984944,-1882.1097065151 -gdb_99270,CCC(=O)OCC(C)C,4.2477,0.67003,0.61021,1.8885,83.71,-0.2651,0.021,0.2861,1939.1682,0.202561,-425.482535,-425.471107,-425.470163,-425.521184,39.682,-2147.430551859,-2160.7004846821,-2173.74137672,-1995.430301807 -gdb_99271,CCC(=O)OCC(C)O,3.61699,0.7241,0.69583,1.7949,76.09,-0.2699,0.0119,0.2818,1743.1158,0.179348,-461.4076,-461.396595,-461.395651,-461.445476,38.234,-1964.0749320951,-1975.832568228,-1987.687468256,-1824.704555686 -gdb_99272,CC(C)CCC(=O)NC,4.10001,0.62177,0.56172,3.2995,88.25,-0.2417,0.0377,0.2794,2066.5617,0.215367,-405.597752,-405.586092,-405.585148,-405.636162,40.856,-2207.459317817,-2221.472221296,-2235.106109339,-2048.571528981 -gdb_99273,CNC(=O)CCC(C)O,4.54059,0.60251,0.58693,2.4137,81.18,-0.2424,0.0389,0.2813,1993.9393,0.191871,-441.525554,-441.514182,-441.513238,-441.563726,39.61,-2025.821190186,-2038.23708326,-2050.684979293,-1879.898992308 -gdb_99274,CC(C)OCC(=O)NC,3.17638,0.77324,0.65329,3.6349,81.3,-0.239,0.0411,0.2802,1784.3371,0.191407,-441.520758,-441.509425,-441.508481,-441.558786,39.219,-2022.811657022,-2035.252022947,-2047.69991898,-1876.799097848 -gdb_99275,CC(C)CNC(=O)NC,3.76286,0.72377,0.68172,3.4754,84.47,-0.2356,0.0634,0.299,1796.5445,0.204112,-421.656949,-421.645257,-421.644313,-421.695141,40.743,-2096.001796746,-2109.105439684,-2122.146331722,-1943.354584915 -gdb_99276,CNC(=O)NCC(C)O,4.52957,0.66347,0.59423,3.8485,78.38,-0.2328,0.0651,0.2978,1902.7695,0.180658,-457.584752,-457.573378,-457.572433,-457.622686,39.32,-1914.364296624,-1925.889754427,-1937.744026946,-1774.670125571 -gdb_99277,CC(C)COC(=O)NC,4.30482,0.68581,0.62263,2.4333,81.04,-0.248,0.0675,0.3155,1881.0786,0.191803,-441.541214,-441.529749,-441.528805,-441.579715,39.165,-2035.6479811261,-2048.005515863,-2060.453411896,-1889.932233709 -gdb_99278,CNC(=O)OCC(C)O,4.43299,0.79469,0.71306,4.1014,74.24,-0.2456,0.0469,0.2925,1633.6698,0.169203,-477.470188,-477.45958,-477.458636,-477.507075,36.999,-1854.7452940431,-1865.862870996,-1877.124775019,-1721.1316852 -gdb_99279,CC(C)CCC(=O)OC,4.35791,0.62229,0.56542,1.5753,83.55,-0.2673,0.0193,0.2866,2033.8625,0.202722,-425.475811,-425.464374,-425.463429,-425.514493,39.559,-2143.2111813431,-2156.4754665851,-2169.515731114,-1991.231639088 -gdb_99280,COC(=O)CCC(C)O,4.6276,0.61572,0.58624,0.5829,76.61,-0.2674,0.0198,0.2872,1954.9018,0.179498,-461.40304,-461.39202,-461.391076,-461.440711,38.198,-1961.2134910551,-1972.961714553,-1984.816614581,-1821.714475301 -gdb_99281,CC(C)NCC(=O)OC,3.83977,0.7729,0.73681,1.6272,79.72,-0.2191,0.0147,0.2338,1665.1857,0.191719,-441.513976,-441.502885,-441.501941,-441.551287,38.877,-2018.5558909841,-2031.148114087,-2043.59601012,-1872.093407857 -gdb_99282,CC(C)OCC(=O)OC,3.40694,0.76841,0.65514,1.6896,77.16,-0.2583,0.0162,0.2745,1764.2088,0.178562,-461.389953,-461.378765,-461.37782,-461.428507,38.012,-1953.0012807721,-1964.644082758,-1976.498355277,-1814.056355465 -gdb_99283,CC(C)CNC(=O)OC,3.77963,0.73422,0.68217,2.1297,80.3,-0.2464,0.0617,0.3081,1766.2186,0.192081,-441.539069,-441.527776,-441.526832,-441.577081,39.068,-2034.301974321,-2046.7674406061,-2059.215336639,-1888.2793750031 -gdb_99284,COC(=O)NCC(C)O,4.22378,0.70353,0.63559,2.576,74.03,-0.2447,0.063,0.3077,1793.3031,0.168688,-477.466329,-477.455359,-477.454414,-477.503965,37.674,-1852.323736812,-1863.214155507,-1874.475432021,-1719.1801322101 -gdb_99285,CCC(=O)CCC1CC1,5.4363,0.58498,0.55713,2.4774,86.99,-0.2396,-0.0056,0.234,2076.7141,0.203417,-388.308162,-388.297425,-388.296481,-388.346273,37.932,-2174.685777765,-2188.389946816,-2201.430838854,-2022.603951543 -gdb_99286,CCC(=O)CCC1CO1,5.54544,0.59573,0.56146,1.491,80.06,-0.2444,-0.0092,0.2352,2000.931,0.179493,-424.231221,-424.220737,-424.219793,-424.2692,36.165,-1990.0713749471,-2002.156570778,-2014.011470806,-1851.021655637 -gdb_99287,CCC(=O)CCN1CC1,5.67776,0.60537,0.57283,2.0037,83.99,-0.2322,-0.0081,0.2241,1998.3848,0.191769,-404.341759,-404.331262,-404.330318,-404.379175,36.832,-2047.1640262941,-2060.129617252,-2072.577513285,-1901.023455284 -gdb_99288,CCC(=O)COC1CC1,2.62307,0.97351,0.87074,1.6684,78.98,-0.232,-0.0163,0.2157,1461.8759,0.179482,-424.218256,-424.207938,-424.206994,-424.255901,36.365,-1981.9357207621,-1994.125083087,-2005.979983115,-1842.676413446 -gdb_99289,CCC(=O)NCC1CC1,5.23408,0.63676,0.59307,3.4241,85.15,-0.2395,0.0377,0.2772,1946.4511,0.193431,-404.37705,-404.366595,-404.365651,-404.414847,37.06,-2069.309446413,-2082.3013927491,-2094.749288782,-1923.407956332 -gdb_99290,CCC(=O)NCC1CN1,5.40194,0.63493,0.59118,2.3009,81.74,-0.2435,0.0314,0.2749,1919.8754,0.182275,-420.41629,-420.406006,-420.405062,-420.453905,36.04,-1945.328728229,-1957.538798351,-1969.393698379,-1805.6904054771 -gdb_99291,CCC(=O)NCC1CO1,5.3511,0.65173,0.60723,1.8837,78.05,-0.2462,0.0319,0.2781,1858.0214,0.169511,-440.299658,-440.289498,-440.288553,-440.336982,35.259,-1884.4120370361,-1895.81136553,-1907.072642044,-1751.328673298 -gdb_99292,CCC(=O)OCC1CC1,4.08319,0.79472,0.74144,1.6145,79.57,-0.2663,0.02,0.2863,1634.3948,0.181099,-424.257022,-424.246952,-424.246008,-424.293781,35.644,-2006.2617346561,-2018.6067192131,-2030.461619241,-1866.4464543661 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-gdb_99517,CC(C)(O)C(CO)C#N,2.11207,1.32265,0.98986,2.7039,74.97,-0.2732,0.0213,0.2944,1271.1559,0.168002,-440.301584,-440.290979,-440.290034,-440.33677,38.957,-1885.6206193701,-1896.740706359,-1908.001982873,-1751.19564139 -gdb_99518,CCC(C#C)C(C)(C)C,1.94666,1.2889,0.96407,0.5262,94.54,-0.2582,0.0536,0.3118,1410.4249,0.225024,-352.339017,-352.327436,-352.326492,-352.374972,43.747,-2330.3808008091,-2345.3330852611,-2359.559969309,-2163.8311270831 -gdb_99519,CCC(C#C)C(C)(C)O,1.94036,1.32125,0.9772,1.3201,87.41,-0.259,0.055,0.314,1360.5806,0.201237,-388.270286,-388.258883,-388.257939,-388.305999,42.714,-2150.9182468811,-2164.2044949381,-2177.245386976,-1997.3316540771 -gdb_99520,CCC(C#N)C(C)(C)C,1.98393,1.28861,0.97192,3.8632,89.19,-0.3074,0.0363,0.3438,1382.9481,0.21471,-368.449136,-368.437855,-368.436911,-368.485114,41.694,-2250.877293036,-2265.1286499351,-2278.762537978,-2090.7194259841 -gdb_99521,CCC(C#N)C(C)(C)O,2.05579,1.32522,0.98438,3.1903,82.3,-0.2786,0.0282,0.3068,1327.3383,0.191289,-404.380178,-404.369265,-404.368321,-404.415629,40.345,-2071.272294565,-2083.976841779,-2096.424737812,-1923.8986683701 -gdb_99522,CNC(C#N)C(C)(C)C,1.95486,1.35545,1.00185,3.0037,86.3,-0.2463,0.0313,0.2776,1336.5044,0.203561,-384.486627,-384.475471,-384.474526,-384.522346,40.992,-2125.799061611,-2139.2396768821,-2152.279941411,-1971.856043695 -gdb_99523,CNC(C#N)C(C)(C)O,2.04414,1.38702,1.01211,3.96,79.55,-0.2414,0.0336,0.275,1284.5983,0.179697,-420.416527,-420.405519,-420.404575,-420.452013,39.973,-1945.477447862,-1957.2332014681,-1969.088101496,-1804.503158449 -gdb_99524,COC(C#C)C(C)(C)C,1.95152,1.40555,1.01998,0.8655,87.99,-0.2626,0.0376,0.3002,1321.3716,0.200874,-388.255794,-388.244365,-388.243421,-388.29161,42.154,-2141.824386453,-2155.0943192761,-2168.135211314,-1988.3024270761 -gdb_99525,COC(C#C)C(C)(C)O,1.99159,1.41985,1.02995,0.5416,80.99,-0.2623,0.0398,0.302,1275.1789,0.176914,-424.182854,-424.171499,-424.170555,-424.218738,41.227,-1959.7206471441,-1971.259282636,-1983.114182664,-1819.356296479 -gdb_99526,COC(C#N)C(C)(C)C,1.97723,1.40657,1.02771,3.2037,82.8,-0.2846,0.0192,0.3038,1295.2273,0.190521,-404.363548,-404.352423,-404.351479,-404.39931,40.178,-2060.836819895,-2073.408335201,-2085.856231234,-1913.6583489991 -gdb_99527,COC(C#N)C(C)(C)O,2.01815,1.42311,1.0391,3.7122,75.84,-0.2823,0.0218,0.304,1248.2537,0.166424,-440.290954,-440.279813,-440.278869,-440.326938,39.326,-1878.9501987,-1889.7339408651,-1900.995844888,-1745.025972902 -gdb_99528,COC(C#C)C(N)=NC,2.52413,1.05985,0.88643,2.1288,81.17,-0.2298,0.0151,0.2449,1412.0086,0.155921,-419.158997,-419.148232,-419.147288,-419.195058,38.207,-1784.2176750061,-1794.3488078111,-1805.017715829,-1656.9751650401 -gdb_99529,COC(C#N)C(N)=NC,2.58032,1.05566,0.89008,4.1569,76.16,-0.245,-0.0037,0.2413,1387.9382,0.145457,-435.265376,-435.254888,-435.253944,-435.30139,36.34,-1702.367283573,-1711.783056118,-1721.858968131,-1581.472654651 -gdb_99530,CC(C#C)C(CO)C#C,2.22915,1.2069,0.82876,1.1821,83.14,-0.2585,0.0366,0.2951,1383.6422,0.155379,-385.817037,-385.806515,-385.805571,-385.852551,38.531,-1867.1856599681,-1877.4705324781,-1888.139440496,-1740.2161164171 -gdb_99531,CC(C#C)C(CO)C#N,2.26241,1.21122,0.83391,3.4414,78,-0.2746,0.021,0.2956,1357.8236,0.14499,-401.924277,-401.914035,-401.913091,-401.959782,36.567,-1785.8755537841,-1795.4469485611,-1805.522860574,-1665.2777366191 -gdb_99532,CC(C#N)C(CN)C#N,2.25102,1.21567,0.83842,6.5906,76.6,-0.2627,0.0106,0.2733,1355.345,0.147182,-398.150224,-398.140084,-398.139139,-398.185777,35.521,-1766.784219968,-1776.4189931541,-1786.494277658,-1645.856333069 -gdb_99533,CC(C#N)C(CO)C#C,2.23797,1.21477,0.83072,2.9857,78.11,-0.2757,0.0212,0.2969,1356.2051,0.145127,-401.924789,-401.914606,-401.913662,-401.960207,36.44,-1786.196838392,-1795.8052562001,-1805.881168213,-1665.5444279441 -gdb_99534,CC(C#N)C(CO)C#N,2.2783,1.20691,0.83469,5.1785,73.02,-0.2998,0.0035,0.3033,1334.537,0.134654,-418.029354,-418.019448,-418.018504,-418.064711,34.565,-1703.2081456331,-1712.1012031811,-1721.584119189,-1588.894831103 -gdb_99535,CCC(C#C)C(C)C#C,2.16309,1.20677,0.82854,0.9215,90.37,-0.2549,0.0461,0.301,1441.0307,0.178387,-349.894124,-349.883163,-349.882219,-349.930136,40.208,-2051.8916791,-2063.6788081561,-2075.533708184,-1912.1196969311 -gdb_99536,CCC(C#C)C(C)C#N,2.17559,1.21467,0.83061,4.1676,85.26,-0.2732,0.03,0.3031,1413.2029,0.168175,-366.002705,-365.992087,-365.991143,-366.038603,38.093,-1971.4230624851,-1982.5362468751,-1993.798150898,-1837.9569182571 -gdb_99537,CCC(C#C)C(N)C#N,2.19733,1.22145,0.8321,3.004,81.93,-0.269,0.0224,0.2914,1388.5611,0.157366,-382.046845,-382.036352,-382.035408,-382.082567,37.614,-1850.5171384011,-1860.8195811631,-1871.488489181,-1723.3179265561 -gdb_99538,CCC(C#C)C(O)C#C,2.15137,1.17312,0.89603,1.6837,83.52,-0.2574,0.026,0.2834,1364.7694,0.154953,-385.817784,-385.807095,-385.806151,-385.853462,38.828,-1867.6544091911,-1877.8344876981,-1888.503395716,-1740.7877771161 -gdb_99539,CCC(C#C)C(O)C#N,2.19377,1.22286,0.83799,3.2514,78.27,-0.276,0.0052,0.2811,1366.9761,0.144568,-401.924499,-401.914172,-401.913228,-401.960041,36.818,-1786.0148607821,-1795.5329172941,-1805.608829307,-1665.4402614501 -gdb_99540,CCC(C#N)C(C)C#C,2.2045,1.21268,0.83363,4.0787,85.25,-0.2723,0.0301,0.3024,1413.0469,0.168234,-366.002827,-365.992234,-365.99129,-366.038666,38.058,-1971.499618583,-1982.628490698,-1993.890394721,-1837.996451324 -gdb_99541,CCC(C#N)C(C)C#N,2.21937,1.20902,0.83512,6.3248,80.16,-0.325,0.012,0.3371,1389.1049,0.157901,-382.10863,-382.098364,-382.09742,-382.144358,36.051,-1889.287781966,-1899.7326692711,-1910.401577289,-1762.092335175 -gdb_99542,CCC(C#N)C(N)C#C,2.20623,1.21853,0.83966,4.0531,82.11,-0.2582,0.0201,0.2783,1385.7013,0.157263,-382.044435,-382.033983,-382.033038,-382.080102,37.645,-1849.0048417111,-1859.333012342,-1870.001292851,-1721.7711168711 -gdb_99543,CCC(C#N)C(N)C#N,2.21897,1.21533,0.84144,6.6403,77.02,-0.2808,0.0001,0.2809,1362.1906,0.146929,-398.149121,-398.139002,-398.138058,-398.184632,35.678,-1766.092077541,-1775.7400284161,-1785.815940429,-1645.1378352641 -gdb_99544,CCC(C#N)C(O)C#C,2.21766,1.21915,0.8398,3.4108,78.31,-0.2811,0.0098,0.2909,1368.2549,0.14451,-401.92677,-401.916373,-401.915429,-401.962465,36.867,-1787.439933721,-1796.9140646031,-1806.989976616,-1666.961343266 -gdb_99545,CCC(C#N)C(O)C#N,2.23444,1.21697,0.84145,5.1435,73.34,-0.3166,-0.0121,0.3045,1344.1821,0.134168,-418.0294,-418.019386,-418.018441,-418.064864,34.845,-1703.2370110471,-1712.0622976231,-1721.544586122,-1588.99083998 -gdb_99546,CNC(C#C)C(C)C#N,2.14664,1.27032,0.84906,4.1965,82.24,-0.2455,0.0263,0.2718,1369.0876,0.157014,-382.040285,-382.02977,-382.028826,-382.076086,37.341,-1846.400679361,-1856.689316925,-1867.358224943,-1719.251040727 -gdb_99547,CNC(C#C)C(N)C#N,2.14821,1.1759,0.93497,3.372,78.89,-0.2432,0.0254,0.2686,1320.7835,0.146591,-398.082079,-398.071746,-398.070801,-398.117718,36.649,-1724.0226191631,-1733.5362831121,-1743.611567616,-1603.1486980381 -gdb_99548,CNC(C#C)C(O)C#N,2.20569,1.24679,0.97843,4.539,75.26,-0.2612,0.015,0.2762,1250.6397,0.133929,-417.96213,-417.952191,-417.951247,-417.99735,35.333,-1661.024480617,-1669.8968303681,-1679.379746376,-1546.625197354 -gdb_99549,CNC(C#N)C(C)C#C,2.17936,1.2674,0.85271,3.2199,82.28,-0.2524,0.0247,0.277,1368.12,0.156943,-382.040013,-382.029483,-382.028539,-382.075779,37.417,-1846.229996913,-1856.5092218421,-1867.17812986,-1719.058395464 -gdb_99550,CNC(C#N)C(C)C#N,2.1845,1.26598,0.85381,5.8386,77.23,-0.2672,0.0071,0.2743,1344.9008,0.146616,-398.145556,-398.135351,-398.134407,-398.181228,35.41,-1763.855007956,-1773.4489930571,-1783.52490507,-1643.001794628 -gdb_99551,CNC(C#N)C(N)C#C,2.17693,1.27182,0.85887,3.1069,79.14,-0.2539,0.0167,0.2706,1341.5874,0.146321,-398.08307,-398.072781,-398.071837,-398.118491,36.741,-1724.644480582,-1734.1857549271,-1744.26166694,-1603.633762495 -gdb_99552,CNC(C#N)C(N)C#N,2.17962,1.27165,0.86005,5.9343,74.15,-0.2751,-0.0023,0.2729,1318.6561,0.135895,-414.187235,-414.177252,-414.176308,-414.222554,34.811,-1641.404784223,-1650.248896069,-1659.731812077,-1526.707434185 -gdb_99553,CNC(C#N)C(O)C#C,2.22243,1.16859,0.93744,4.1507,75.12,-0.2552,0.0144,0.2696,1301.3887,0.133591,-417.961051,-417.9508,-417.949856,-417.996858,35.906,-1660.347398406,-1669.0239653491,-1678.506881357,-1546.316462926 -gdb_99554,CNC(C#N)C(O)C#N,2.14106,1.19684,0.9479,2.5112,70.15,-0.2749,-0.004,0.2709,1271.0318,0.123379,-434.064955,-434.055104,-434.05416,-434.100765,33.723,-1576.943922198,-1584.982312488,-1593.8722324911,-1469.292243212 -gdb_99555,COC(C#C)C(C)C#C,2.24769,1.2043,0.93727,1.1748,83.92,-0.259,0.0294,0.2884,1327.5714,0.154545,-385.808842,-385.798147,-385.797203,-385.844511,38.413,-1862.0432237131,-1872.2195371661,-1882.888445184,-1735.1709440571 -gdb_99556,COC(C#C)C(C)C#N,2.1703,1.30868,0.86378,3.7933,78.57,-0.281,0.0161,0.2971,1331.7244,0.144174,-401.917161,-401.906776,-401.905832,-401.952845,36.418,-1781.4101997401,-1790.89186073,-1800.967772743,-1660.9247066861 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-gdb_99561,COC(C#N)C(C)C#N,2.20377,1.30418,0.86891,5.5969,73.61,-0.3053,-0.0047,0.3007,1307.8566,0.133753,-418.020818,-418.010743,-418.009799,-418.056368,34.508,-1697.8517288091,-1706.638737336,-1716.121653344,-1583.6595235161 -gdb_99562,COC(C#N)C(N)C#C,2.27825,1.23588,0.948,2.9467,75.04,-0.2576,0.0065,0.2641,1269.8073,0.133298,-417.957315,-417.947071,-417.946127,-417.99281,35.897,-1658.003024782,-1666.683984288,-1676.166900296,-1543.776306494 -gdb_99563,COC(C#N)C(N)C#N,2.27877,1.24674,0.95275,2.3637,69.91,-0.2793,-0.01,0.2694,1241.6182,0.122961,-434.062954,-434.053055,-434.052111,-434.098286,33.91,-1575.688276689,-1583.696546547,-1592.58646655,-1467.736648401 -gdb_99564,COC(C#N)C(O)C#C,2.36117,1.21366,0.95481,4.1812,71.44,-0.2831,0.0063,0.2894,1252.4597,0.120766,-437.836603,-437.826571,-437.825627,-437.871948,34.928,-1594.5260968691,-1602.451535539,-1611.341455542,-1486.942816364 -gdb_99565,COC(C#N)C(O)C#N,2.36272,1.22097,0.96033,2.5086,66.45,-0.3151,-0.0114,0.3038,1224.5345,0.110403,-453.940942,-453.931272,-453.930328,-453.976105,32.902,-1511.3955870761,-1518.659003751,-1526.955927749,-1410.0754739 -gdb_99566,NC(C#C)C(CO)C#N,2.26171,1.21844,0.83889,2.906,74.79,-0.2627,0.0134,0.2761,1331.0151,0.134033,-417.965218,-417.955106,-417.954162,-418.000586,36.165,-1662.962228409,-1671.7260191031,-1681.208935111,-1548.655816478 -gdb_99567,NC(C#N)C(CO)C#C,2.26076,1.15243,0.89692,3.6211,74.76,-0.2689,0.0133,0.2822,1308.2879,0.134259,-417.966614,-417.95649,-417.955546,-418.001896,36.094,-1663.838230973,-1672.594491559,-1682.077407567,-1549.477853268 -gdb_99568,NC(C#N)C(CO)C#N,2.29939,1.2116,0.8362,4.5137,69.79,-0.291,-0.0021,0.2889,1310.5886,0.12374,-434.07331,-434.063478,-434.062534,-434.108659,34.151,-1582.186759893,-1590.237072854,-1599.126992857,-1474.245799258 -gdb_99569,NCC(C#N)C(N)C#N,2.26886,1.22169,0.83928,5.7829,73.38,-0.2583,0.0044,0.2627,1331.9103,0.136338,-414.194326,-414.184284,-414.18334,-414.229808,35.071,-1645.854450542,-1654.661539357,-1664.144455365,-1531.259384471 -gdb_99570,NCC(C#N)C(O)C#N,2.26229,1.22314,0.84415,5.2636,69.79,-0.2639,-0.0125,0.2514,1311.4385,0.123492,-434.070996,-434.061114,-434.06017,-434.106324,34.287,-1580.734704067,-1588.753641578,-1597.6435615811,-1472.780565743 -gdb_99571,OCC(C#C)C(O)C#C,2.29221,1.16359,0.89731,0.7024,76.33,-0.2585,0.0176,0.2761,1308.9378,0.131662,-421.7395,-421.729113,-421.728168,-421.774957,37.367,-1682.1972617861,-1690.789115014,-1700.271403513,-1568.3068883221 -gdb_99572,OCC(C#C)C(O)C#N,2.28977,1.17232,0.89787,3.3216,71.14,-0.2768,-0.0028,0.274,1282.8219,0.121302,-437.84395,-437.833954,-437.83301,-437.879209,35.302,-1599.1364054921,-1607.0844344861,-1615.974354489,-1491.499159213 -gdb_99573,OCC(C#N)C(O)C#C,2.27971,1.21444,0.83895,2.8116,71.09,-0.279,0.0037,0.2827,1314.4964,0.121259,-437.847598,-437.837544,-437.836599,-437.883015,35.396,-1601.425558324,-1609.337191796,-1618.22648429,-1493.887458467 -gdb_99574,OCC(C#N)C(O)C#N,2.29358,1.21235,0.84027,3.7268,66.25,-0.3003,-0.0184,0.2819,1290.8699,0.110842,-453.949611,-453.939917,-453.938973,-453.98484,33.409,-1516.8354625971,-1524.083819056,-1532.380743054,-1415.556765015 -gdb_99575,CC(C=O)C(CO)C#C,2.26741,1.1419,0.79799,1.1531,78.14,-0.251,-0.0272,0.2238,1410.3986,0.155099,-422.995452,-422.98478,-422.983836,-423.032039,37.512,-1842.4668254401,-1852.656944091,-1863.325852109,-1715.914575374 -gdb_99576,CC(C=O)C(CO)C#N,2.33618,1.12014,0.79502,3.9513,72.97,-0.2651,-0.0427,0.2225,1396.1689,0.144625,-439.101105,-439.09069,-439.089746,-439.137872,35.611,-1760.1608624731,-1769.623070684,-1779.698982697,-1640.098937994 -gdb_99577,CCC(C#C)C(C)C=O,2.23136,1.13801,0.79601,2.8586,85.36,-0.2456,-0.0202,0.2254,1469.7399,0.178133,-387.073082,-387.06201,-387.061066,-387.110027,39.13,-2027.5135819591,-2039.2304300071,-2051.085330035,-1888.0710420151 -gdb_99578,CCC(C#C)C(O)C=O,2.31946,1.11999,0.80914,1.8944,78.49,-0.2635,-0.0405,0.2229,1421.774,0.155481,-423.004692,-422.994423,-422.993479,-423.040245,36.995,-1848.2650086,-1858.7080133781,-1869.376921396,-1721.0639142281 -gdb_99579,CCC(C#C)N(C)C=O,1.83808,1.29834,0.92593,3.6443,82.85,-0.2477,0.0217,0.2694,1353.0998,0.167968,-403.140518,-403.129839,-403.128894,-403.176784,37.669,-1921.226107539,-1932.3003863711,-1943.561662885,-1787.7348629511 -gdb_99580,CCC(C#N)C(C)C=O,2.30136,1.11796,0.79341,5.2363,80.11,-0.2604,-0.0367,0.2236,1453.7496,0.167816,-403.180001,-403.16923,-403.168286,-403.217106,37.095,-1946.002045386,-1957.0185933901,-1968.280497413,-1813.037280849 -gdb_99581,CCC(C#N)C(O)C=O,2.36798,1.11856,0.81233,1.9975,73.37,-0.2882,-0.0553,0.2329,1396.6421,0.145077,-439.111678,-439.10172,-439.100776,-439.147159,34.998,-1766.79551513,-1776.5444949541,-1786.620406967,-1645.926614077 -gdb_99582,CCC(C#N)N(C)C=O,1.84714,1.30122,0.93069,3.7967,77.74,-0.2662,0.0039,0.2701,1326.555,0.157683,-419.246275,-419.235957,-419.235013,-419.2823,35.644,-1838.985405508,-1849.397034836,-1860.065942854,-1711.7203052181 -gdb_99583,CN(C=O)C(CN)C#N,1.91248,1.30005,0.93493,4.0056,74.25,-0.2608,0.0055,0.2663,1293.5697,0.146956,-435.288277,-435.278061,-435.277116,-435.324242,35.156,-1716.737867182,-1726.324322175,-1736.399606679,-1595.812490319 -gdb_99584,CN(C=O)C(CO)C#C,1.9753,1.26101,1.09071,3.4582,75.37,-0.2449,0.0191,0.264,1235.2275,0.14458,-439.05807,-439.047673,-439.046729,-439.094077,36.243,-1733.156012658,-1742.629516031,-1752.705428044,-1612.617181339 -gdb_99585,CN(C=O)C(CO)C#N,2.03087,1.23812,1.12593,5.9896,70.6,-0.2544,0.0123,0.2666,1205.3697,0.133815,-455.162072,-455.151847,-455.150902,-455.19799,34.486,-1649.8140323321,-1658.506287,-1667.988575499,-1535.596726679 -gdb_99586,CNC(C#N)C(C)C=O,2.2492,1.17416,0.81512,4.679,77.28,-0.2595,-0.0379,0.2216,1404.1969,0.156675,-419.216522,-419.205908,-419.204964,-419.253079,36.392,-1820.315130231,-1830.5410168951,-1841.209924913,-1693.383864729 -gdb_99587,CNC(C#N)C(O)C=O,2.46017,1.16187,0.90639,3.2433,70.63,-0.2594,-0.0514,0.208,1289.3255,0.134016,-455.147806,-455.138011,-455.137067,-455.182929,34.118,-1640.861988938,-1649.824072476,-1659.306988484,-1526.14581363 -gdb_99588,COC(C#C)C(C)C=O,2.21357,1.21919,0.82753,3.03,78.8,-0.2503,-0.0257,0.2246,1387.6914,0.154168,-422.986616,-422.975796,-422.974852,-423.023267,37.43,-1836.9221559161,-1847.019403235,-1857.688311253,-1710.410066426 -gdb_99589,COC(C#C)C(O)C=O,2.44222,1.22218,0.91905,3.0366,72.03,-0.2651,-0.0374,0.2276,1274.2659,0.13107,-458.913128,-458.902952,-458.902008,-458.948639,35.517,-1654.474541675,-1663.1981717931,-1672.6810878011,-1540.362030025 -gdb_99590,COC(C#N)C(C)C=O,2.26529,1.20209,0.82639,4.8805,73.75,-0.2647,-0.0422,0.2225,1370.1077,0.14371,-439.091295,-439.080758,-439.079814,-439.12801,35.521,-1754.004999183,-1763.390651296,-1773.466563309,-1633.9104442361 -gdb_99591,COC(C#N)C(O)C=O,2.47187,1.22122,0.92313,4.1067,66.86,-0.2892,-0.0532,0.2359,1248.7515,0.120639,-475.018274,-475.008404,-475.007459,-475.053691,33.583,-1571.8504316451,-1579.876899264,-1588.766191758,-1464.056308116 -gdb_99592,OCC(C#C)C(O)C=O,2.34324,1.13071,0.81481,1.8471,71.26,-0.2637,-0.042,0.2217,1361.8403,0.131858,-458.923148,-458.913011,-458.912067,-458.958673,35.812,-1660.7621818551,-1669.510284824,-1678.993200832,-1546.6584553311 -gdb_99593,OCC(C#N)C(O)C=O,2.39849,1.13056,0.81956,3.0014,66.19,-0.2898,-0.0568,0.2331,1334.9628,0.121421,-475.030022,-475.020194,-475.01925,-475.06546,33.821,-1579.222407377,-1587.2752303741,-1596.1651503771,-1471.441461537 -gdb_99594,CC1(CC1)C(CO)C#C,1.77085,1.53428,1.05113,1.5327,83.92,-0.2544,0.0496,0.304,1253.5256,0.179998,-387.040765,-387.030569,-387.029625,-387.075559,38.448,-2007.2343736061,-2019.5009195381,-2031.355819566,-1866.4420618031 -gdb_99595,CC1(CC1)C(CO)C#N,2.21467,1.21788,0.99655,3.2886,78.85,-0.2745,0.028,0.3025,1291.4049,0.169738,-403.149999,-403.14011,-403.139166,-403.184878,36.311,-1927.175520368,-1938.7455313101,-1950.007435333,-1792.8139207971 -gdb_99596,CC1(CN1)C(CO)C#C,1.8863,1.5132,1.03478,3.371,80.86,-0.244,0.0464,0.2904,1233.6827,0.169353,-403.086607,-403.076888,-403.075944,-403.121019,36.763,-1887.3964698401,-1899.0731573121,-1910.335061335,-1752.741823566 -gdb_99597,CC1(CN1)C(CO)C#N,2.22683,1.23042,0.9979,3.4883,75.41,-0.2606,0.0259,0.2865,1268.2727,0.158445,-419.192259,-419.182493,-419.181549,-419.227189,35.412,-1805.089879364,-1815.8478936601,-1826.516801678,-1677.137656719 -gdb_99598,CC1(CO1)C(CO)C#C,1.91611,1.51258,1.04033,2.8716,77,-0.2538,0.042,0.2959,1213.7848,0.15622,-422.968736,-422.958937,-422.957993,-423.00335,36.472,-1825.702294996,-1836.440229004,-1847.109137022,-1697.911969673 -gdb_99599,CC1(CO1)C(CO)C#N,2.23051,1.23803,0.99999,2.036,71.79,-0.282,0.0196,0.3016,1248.634,0.145481,-439.074439,-439.064699,-439.063755,-439.109527,34.784,-1743.4277074791,-1753.3134842651,-1763.389396278,-1622.312195389 -gdb_99600,CCC(C#C)C1(C)CC1,2.09574,1.23207,0.98959,0.5215,91.34,-0.2585,0.0525,0.311,1369.5147,0.203183,-351.119188,-351.108644,-351.107699,-351.154375,39.846,-2192.7787447621,-2206.6046505591,-2219.644915088,-2039.1181058961 -gdb_99601,CCC(C#C)C1(C)CO1,2.06987,1.34028,0.96266,1.2034,83.88,-0.2567,0.0493,0.306,1323.2988,0.17903,-387.044674,-387.034313,-387.033369,-387.080128,38.255,-2009.6873062871,-2021.8503132341,-2033.705213262,-1869.3091504241 -gdb_99602,CCC(C#C)C1(O)CC1,2.18493,1.26221,0.99335,0.9773,84.42,-0.2501,0.0442,0.2943,1317.825,0.179526,-387.046487,-387.03629,-387.035346,-387.081368,38.517,-2010.8249801041,-2023.0908985271,-2034.945798555,-1870.0872615841 -gdb_99603,CCC(C#N)C1(C)CC1,2.13639,1.22814,0.99616,3.8798,86.08,-0.2857,0.0349,0.3207,1344.1017,0.19295,-367.22873,-367.218523,-367.217579,-367.263821,37.756,-2112.913164296,-2126.0613603731,-2138.509256406,-1965.5696585331 -gdb_99604,CCC(C#N)C1(C)CN1,2.20318,1.36397,0.9546,3.3009,82.42,-0.2528,0.0248,0.2776,1305.3822,0.18167,-383.268982,-383.258906,-383.257962,-383.304251,36.832,-1989.56748522,-2001.9087047231,-2013.763604751,-1848.7130500261 -gdb_99605,CCC(C#N)C1(C)CO1,2.10345,1.33978,0.96763,2.221,78.8,-0.2806,0.0307,0.3113,1297.8998,0.168713,-403.153113,-403.143065,-403.142121,-403.188592,36.194,-1929.1295833941,-1940.599820405,-1951.861724428,-1795.1444892231 -gdb_99606,CCC(C#N)C1(O)CC1,2.21585,1.23644,0.99646,4.9342,79.2,-0.276,0.0334,0.3094,1302.2534,0.169041,-403.152086,-403.142118,-403.141174,-403.187054,36.646,-1928.485131651,-1940.005569382,-1951.267473405,-1794.179380381 -gdb_99607,CNC(C#N)C1(C)CC1,2.16407,1.26528,1.02589,3.0747,83.16,-0.2463,0.0308,0.2771,1300.2432,0.181763,-383.263514,-383.253389,-383.252444,-383.298572,37.076,-1986.136266008,-1998.4467375701,-2010.301010089,-1845.149426415 -gdb_99608,CNC(C#N)C1(C)CN1,2.18436,1.4331,0.97979,2.5068,79.65,-0.252,0.0209,0.2729,1261.245,0.170473,-399.305593,-399.295637,-399.294692,-399.340482,36.173,-1863.937045875,-1875.464386205,-1886.725662719,-1729.221531228 -gdb_99609,CNC(C#N)C1(C)CO1,2.18038,1.43174,1.0087,3.2569,75.93,-0.2504,0.0266,0.277,1236.0773,0.157699,-419.189164,-419.179306,-419.178361,-419.224066,35.412,-1803.147739009,-1813.848022477,-1824.516302986,-1675.177946112 -gdb_99610,CNC(C#N)C1(N)CC1,2.23947,1.2866,1.03477,3.3631,79.76,-0.2346,0.0349,0.2694,1266.2906,0.170647,-399.309539,-399.299489,-399.298545,-399.344441,36.778,-1866.413196389,-1877.881550873,-1889.143454896,-1731.705839359 -gdb_99611,CNC(C#N)C1(O)CC1,2.2164,1.28409,1.02508,4.1014,76.21,-0.2528,0.0283,0.2811,1259.1932,0.158186,-419.187693,-419.177892,-419.176948,-419.222718,35.684,-1802.22467327,-1812.960724751,-1823.629632769,-1674.33206398 -gdb_99612,COC(C#C)C1(C)CC1,1.78663,1.57957,1.08443,1.3672,84.54,-0.2519,0.0394,0.2914,1242.3788,0.179065,-387.02956,-387.019244,-387.0183,-387.06452,38.22,-2000.2031352611,-2012.394380113,-2024.249280141,-1859.5149899521 -gdb_99613,COC(C#C)C1(C)CN1,2.1109,1.44087,1.02222,2.2958,81.32,-0.2383,0.0276,0.2659,1249.7572,0.168184,-403.076228,-403.066083,-403.065139,-403.111204,37.14,-1880.8835539291,-1892.292922567,-1903.55482659,-1746.582822731 -gdb_99614,COC(C#C)C1(C)CO1,2.20017,1.31415,1.05072,1.5468,77.65,-0.263,0.0289,0.2919,1245.1745,0.154979,-422.956625,-422.946445,-422.9455,-422.99186,36.598,-1818.102533497,-1828.601386576,-1839.269667085,-1690.7018912631 -gdb_99615,COC(C#C)C1(O)CC1,2.24531,1.32535,1.0458,1.8868,78.06,-0.2464,0.0335,0.2798,1241.3152,0.155482,-422.957743,-422.947735,-422.946791,-422.99261,36.884,-1818.8040885591,-1829.4108731861,-1840.079781204,-1691.1725230131 -gdb_99616,COC(C#N)C1(C)CC1,2.18953,1.30501,1.0514,3.2265,79.89,-0.2836,0.0191,0.3027,1261.2883,0.168796,-403.140242,-403.130198,-403.129254,-403.175283,36.207,-1921.052915055,-1932.525662102,-1943.787566125,-1786.792971942 -gdb_99617,COC(C#N)C1(C)CN1,2.13964,1.43946,1.02845,2.5214,76.33,-0.2543,0.0078,0.2621,1224.9937,0.157794,-419.182512,-419.172676,-419.171732,-419.217374,35.185,-1798.973549141,-1809.6876378071,-1820.356545825,-1670.978655884 -gdb_99618,COC(C#N)C1(C)CO1,2.24166,1.30965,1.05834,4.1238,72.59,-0.2835,0.009,0.2924,1220.4236,0.144535,-439.062766,-439.052877,-439.051933,-439.097965,34.673,-1736.1027949221,-1745.895072867,-1755.97098488,-1615.056936331 -gdb_99619,COC(C#N)C1(N)CC1,2.24489,1.31405,1.05379,4.2299,76.59,-0.2363,0.0226,0.2589,1236.712,0.157552,-419.18197,-419.171969,-419.171024,-419.216964,36.021,-1798.633439263,-1809.2439889441,-1819.912269453,-1670.721377194 -gdb_99620,COC(C#N)C1(O)CC1,2.28624,1.32069,1.0515,4.0828,73.06,-0.2667,0.0144,0.2811,1217.3729,0.145092,-439.064459,-439.054762,-439.053818,-439.099223,34.917,-1737.165167659,-1747.0779273321,-1757.153839345,-1615.846342653 -gdb_99621,OCC(C#C)C1(O)CC1,2.28096,1.24923,0.99543,1.9068,77.14,-0.2478,0.0358,0.2835,1262.922,0.15642,-422.96867,-422.958818,-422.957874,-423.00325,37.02,-1825.660879402,-1836.3655554331,-1847.034463451,-1697.8492187731 -gdb_99622,OCC(C#N)C1(O)CC1,2.30552,1.247,1.00165,2.4893,71.92,-0.2679,0.021,0.2889,1240.2368,0.145974,-439.076185,-439.066604,-439.06566,-439.110752,35.099,-1744.5233381931,-1754.50888891,-1764.584800923,-1623.080893914 -gdb_99623,CC1CC1C(CO)C#C,2.29857,1.1249,0.82832,1.546,85.07,-0.2551,0.0454,0.3005,1436.795,0.180282,-387.040384,-387.03012,-387.029176,-387.07581,37.987,-2006.9952926771,-2019.2191679971,-2031.074068025,-1866.5995665621 -gdb_99624,CC1CC1C(CO)C#N,2.30453,1.1271,0.8326,3.6355,79.71,-0.2769,0.0282,0.305,1411.3729,0.169896,-403.148676,-403.138687,-403.137743,-403.184119,36.03,-1926.3453259611,-1937.8525860031,-1949.114490026,-1792.3376414661 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-gdb_99629,CC1NC1C(CO)C#N,2.71681,1.11027,0.89001,4.3914,75.99,-0.261,0.0278,0.2888,1341.8038,0.158641,-419.18854,-419.178724,-419.17778,-419.223965,35.085,-1802.756173393,-1813.482812239,-1824.151720257,-1675.1145677031 -gdb_99630,CC1OC1C(CO)C#C,2.69482,1.10058,0.89173,1.5934,77.47,-0.2605,0.0377,0.2982,1347.9623,0.156099,-422.963459,-422.953423,-422.952479,-422.999024,36.313,-1822.3909300031,-1832.9801443781,-1843.649052396,-1695.1973657391 -gdb_99631,CC1OC1C(CO)C#N,2.76598,1.1207,0.89436,3.4337,72.35,-0.281,0.0206,0.3016,1318.257,0.145691,-439.071005,-439.061239,-439.060295,-439.106533,34.407,-1741.2728415731,-1751.142303125,-1761.218215138,-1620.4334334431 -gdb_99632,CCC(C#C)C1CC1C,2.21403,1.11519,0.85499,0.5641,91.82,-0.2557,0.0548,0.3105,1482.8837,0.203323,-351.117778,-351.107094,-351.10615,-351.153627,39.598,-2191.893957072,-2205.6320116091,-2218.672903647,-2038.648729164 -gdb_99633,CCC(C#C)C1CC1O,2.27781,1.17067,0.88097,1.3095,84.54,-0.2556,0.0486,0.3042,1397.8665,0.18,-387.042285,-387.032055,-387.031111,-387.077698,38.038,-2008.1881872861,-2020.4333979121,-2032.28829794,-1867.7843035541 -gdb_99634,CCC(C#C)C1CN1C,2.29122,1.14648,0.8688,1.3069,88.62,-0.2248,0.049,0.2737,1435.2797,0.19159,-367.14856,-367.138064,-367.13712,-367.184163,38.563,-2062.605767766,-2075.5726137421,-2088.020509775,-1915.5835466111 -gdb_99635,CCC(C#C)C1OC1C,2.23297,1.10162,0.86343,1.222,84.81,-0.2587,0.0478,0.3065,1449.0321,0.179199,-387.045653,-387.035145,-387.0342,-387.081693,38.005,-2010.3016375981,-2022.3724007221,-2034.226673241,-1870.291202009 -gdb_99636,CCC(C#C)N1CC1C,1.83906,1.49817,0.91127,1.1966,88.72,-0.2266,0.049,0.2756,1361.9109,0.191325,-367.149705,-367.139271,-367.138327,-367.185009,38.726,-2063.324265571,-2076.3300171051,-2088.777913138,-1916.114419225 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-gdb_99669,CNC(C#N)C1CCC1,2.53728,1.10367,0.81408,3.1439,83.76,-0.2465,0.0302,0.2767,1448.9753,0.182948,-383.264327,-383.25456,-383.253616,-383.299637,35.204,-1986.646430825,-1999.1815506091,-2011.036450637,-1845.8177235 -gdb_99670,CNC(C#N)C1CCO1,2.67471,1.2279,0.99964,2.8302,75.61,-0.2456,0.0295,0.2751,1258.1765,0.159464,-419.187347,-419.177921,-419.176977,-419.222284,33.253,-1802.007555156,-1812.9789225121,-1823.64783053,-1674.059725074 -gdb_99671,CNC(C#N)C1COC1,2.49005,1.15076,0.84897,2.7759,76.01,-0.2555,0.0212,0.2767,1364.7452,0.159261,-419.181062,-419.171493,-419.170549,-419.216587,33.305,-1798.063661091,-1808.94529466,-1819.614202678,-1670.484806301 -gdb_99672,COC(C#C)C1CCC1,1.98867,1.36846,0.85238,1.4307,85.23,-0.2475,0.0391,0.2866,1386.1429,0.180387,-387.027224,-387.017277,-387.016332,-387.062644,36.285,-1998.737274237,-2011.16006991,-2023.014342429,-1858.3377830681 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-gdb_99677,COC(C#N)C1COC1,2.52588,1.1838,0.86679,2.4955,72.48,-0.2603,0.0079,0.2682,1324.7816,0.146395,-439.055946,-439.046509,-439.045565,-439.091362,32.391,-1731.8231835421,-1741.8990955551,-1751.975007568,-1610.9134944041 -gdb_99678,NCC(C#N)N1CCC1,1.95368,1.42786,0.97516,3.4237,79.7,-0.2368,0.0301,0.2668,1279.3657,0.172053,-399.307281,-399.297815,-399.296871,-399.341988,34.246,-1864.996281067,-1876.831100807,-1888.09300483,-1730.166559782 -gdb_99679,OCC(C#C)C1CCC1,2.60471,1.05734,0.79052,1.577,84.74,-0.2566,0.045,0.3016,1466.111,0.181402,-387.042326,-387.032558,-387.031614,-387.077372,36.314,-2008.2139151551,-2020.749034939,-2032.603934967,-1867.57973562 -gdb_99680,OCC(C#C)C1CCO1,2.68906,1.1622,0.95521,2.4077,76.5,-0.2487,0.0412,0.2898,1283.7998,0.157587,-422.964636,-422.95506,-422.954116,-422.999714,34.55,-1823.1295080961,-1834.007376611,-1844.676284629,-1695.630346949 -gdb_99681,OCC(C#C)C1COC1,2.61277,1.07352,0.80428,1.8927,76.92,-0.2505,0.0358,0.2862,1401.7624,0.157621,-422.959302,-422.949659,-422.948715,-422.994817,34.455,-1819.7823750901,-1830.618200502,-1841.28710852,-1692.5574353761 -gdb_99682,OCC(C#N)C1CCC1,2.63136,1.05675,0.79281,3.419,79.45,-0.2794,0.0274,0.3068,1442.6693,0.171059,-403.150416,-403.140941,-403.139997,-403.185422,34.348,-1927.437191621,-1939.266991289,-1950.528895312,-1793.1552856931 -gdb_99683,OCC(C#N)C1CCO1,2.75173,1.16331,0.96329,3.3875,71.44,-0.265,0.0241,0.2891,1258.6827,0.147222,-439.072535,-439.063237,-439.062293,-439.107595,32.605,-1742.2329303431,-1752.3960661071,-1762.47197812,-1621.099848001 -gdb_99684,OCC(C#N)C1COC1,2.64144,1.07233,0.80689,2.3623,71.76,-0.2627,0.0173,0.2799,1378.6411,0.14716,-439.066115,-439.056729,-439.055785,-439.101808,32.539,-1738.2043225631,-1748.312237535,-1758.388149548,-1617.4684534181 -gdb_99685,OCC(C#N)N1CCC1,2.23433,1.34723,1.07271,4.2154,75.78,-0.241,0.0302,0.2712,1206.6556,0.159388,-419.183735,-419.17439,-419.173446,-419.218516,33.419,-1799.740992648,-1810.763188233,-1821.432096251,-1671.6952711621 -gdb_99686,CC#CC(CO)C#CC,1.85844,0.86947,0.61534,2.0142,89.73,-0.241,0.0399,0.2809,1845.0929,0.1556,-385.838744,-385.82719,-385.826245,-385.878725,38.251,-1880.8069978311,-1890.444281053,-1901.112561562,-1756.640536983 -gdb_99687,CCC(C#CC)C#CC,1.72672,0.89118,0.61105,0.297,97.01,-0.2375,0.0479,0.2854,1906.7555,0.178636,-349.915044,-349.903052,-349.902108,-349.955667,39.866,-2065.0191673801,-2076.1593346571,-2088.014234685,-1928.1406292101 -gdb_99688,CC#CC(C#CC)OC,1.78753,0.91375,0.62551,1.3451,90.61,-0.2447,0.0224,0.2671,1835.4803,0.15452,-385.823291,-385.811564,-385.81062,-385.863782,38.145,-1871.110101254,-1880.6388254191,-1891.307733437,-1747.2636699961 -gdb_99689,CC#CC(C[NH3+])C([O-])=O,2.53075,0.96715,0.72347,6.1326,77.28,-0.2437,0.0269,0.2706,1556.0779,0.146435,-439.094793,-439.084628,-439.083684,-439.131657,35.172,-1756.2000256651,-1765.8191111261,-1775.895023139,-1636.1989695591 -gdb_99690,CC#CC(CO)C(C)=O,2.28291,0.99274,0.73051,3.7692,81.18,-0.2417,-0.027,0.2147,1569.0407,0.155579,-423.023697,-423.012765,-423.011821,-423.061822,37.27,-1860.1908171451,-1870.2177834561,-1880.886691474,-1734.6036759211 -gdb_99691,CC#CC(CO)C(N)=O,2.45954,0.97571,0.72332,3.9777,77.56,-0.2357,0.0359,0.2716,1555.0867,0.145152,-439.089807,-439.079006,-439.078062,-439.127763,37.096,-1753.0712657911,-1762.291255528,-1772.367167541,-1633.7554495131 -gdb_99692,CCC(C#CC)C(C)=O,1.70297,1.17408,0.74562,2.7752,88.08,-0.2336,-0.012,0.2216,1595.3544,0.178006,-387.098015,-387.086328,-387.085384,-387.137787,39.374,-2043.159263856,-2054.4901938691,-2066.345093897,-1905.4906918551 -gdb_99693,CCC(C#CC)C(N)=O,1.86319,1.14119,0.73705,3.9029,84.86,-0.2348,0.0346,0.2694,1566.8496,0.168284,-403.171942,-403.160672,-403.159727,-403.210231,38.735,-1940.9449503551,-1951.6483713681,-1962.909647882,-1808.7231564741 -gdb_99694,C[NH2+]C(C#CC)C([O-])=O,2.13955,1.02071,0.78869,5.129,78.06,-0.2438,0.0102,0.254,1517.9521,0.14553,-439.085864,-439.075377,-439.074432,-439.123817,35.426,-1750.5969978041,-1760.0140253671,-1770.0893098711,-1631.2792989991 -gdb_99695,COC(C#CC)C(C)=O,2.15894,0.99948,0.80985,1.9319,82.32,-0.2315,-0.0241,0.2074,1529.4431,0.153942,-423.006253,-422.994671,-422.993727,-423.04661,37.802,-1849.2445501491,-1858.86363561,-1869.532543628,-1725.0580090131 -gdb_99696,COC(C#CC)C(N)=O,2.17021,1.02318,0.80353,2.7514,78.41,-0.2319,0.0157,0.2475,1505.6216,0.144186,-439.079872,-439.068809,-439.067865,-439.118496,37.156,-1746.8369638761,-1755.8925462551,-1765.968458268,-1627.94032361 -gdb_99697,CC#CC(CO)C(C)C,1.87335,1.00923,0.78001,1.5112,90.71,-0.2425,0.059,0.3015,1621.3111,0.202216,-388.272552,-388.260525,-388.259581,-388.311641,41.63,-2152.3401822751,-2165.234864716,-2178.275756754,-2000.8720598551 -gdb_99698,CC#CC(CO)C(C)O,2.24089,0.95051,0.69686,2.7771,84.16,-0.2389,0.0531,0.292,1647.7999,0.179742,-424.203953,-424.192781,-424.191837,-424.241417,39.492,-1972.9604595351,-1984.6139291741,-1996.4688292021,-1833.5875730901 -gdb_99699,CCC(C#CC)C(C)C,1.76686,1.0775,0.70703,0.2648,98.53,-0.2406,0.0615,0.3022,1727.3174,0.225621,-352.350371,-352.338168,-352.337224,-352.389964,42.874,-2337.505537995,-2352.0675118491,-2366.294395897,-2173.2387420111 -gdb_99700,CCC(C#CC)C(C)O,1.49247,1.25956,0.8122,1.7274,90.77,-0.247,0.0505,0.2975,1580.1799,0.202373,-388.280531,-388.268755,-388.267811,-388.318476,41.433,-2157.3470765861,-2170.3992637861,-2183.440155824,-2005.16108387 -gdb_99701,COC(C#CC)C(C)C,2.06838,1.00542,0.77332,1.4315,91.59,-0.2472,0.0452,0.2924,1628.1715,0.20178,-388.266429,-388.254507,-388.253563,-388.304777,41.17,-2148.4979446681,-2161.4585155541,-2174.499407592,-1996.564838079 -gdb_99702,COC(C#CC)C(C)O,1.94012,1.0842,0.72878,1.7342,84.76,-0.244,0.0433,0.2873,1612.1018,0.17787,-424.189963,-424.17817,-424.177226,-424.228575,40.172,-1964.181608625,-1975.4453951751,-1987.300295203,-1825.5291025121 -gdb_99703,CC#CC(CO)C1CC1,2.2364,0.95483,0.69802,1.7934,87.99,-0.2407,0.0584,0.2991,1656.4615,0.180631,-387.04932,-387.038649,-387.037705,-387.086731,37.634,-2012.6027131011,-2024.5711922581,-2036.426092286,-1873.452592351 -gdb_99704,CC#CC(CO)C1CN1,2.38467,0.93614,0.70087,2.1941,84.45,-0.2443,0.0505,0.2949,1629.3824,0.169842,-403.090615,-403.08023,-403.079286,-403.12771,36.418,-1889.9115259121,-1901.17029239,-1912.432196413,-1756.940486285 -gdb_99705,CC#CC(CO)C1CO1,2.51931,0.9115,0.70111,3.3197,81.02,-0.2454,0.0482,0.2935,1617.4454,0.156962,-422.973887,-422.963605,-422.962661,-423.01183,35.586,-1828.9345938551,-1839.369441016,-1850.0383490341,-1703.233245993 -gdb_99706,CC#CC(CO)N1CC1,1.93672,1.21717,0.89646,1.6746,83.78,-0.2382,0.0479,0.2861,1405.9944,0.168826,-403.082417,-403.071926,-403.070982,-403.12013,36.487,-1884.7672071301,-1895.9594576541,-1907.221361677,-1752.1839680651 -gdb_99707,CCC(C#CC)C1CC1,1.81336,1.06482,0.70886,0.2539,95.21,-0.2396,0.0605,0.3001,1691.3125,0.203626,-351.127401,-351.116326,-351.115381,-351.165196,39.123,-2197.9324761791,-2211.4251746971,-2224.465439226,-2045.908380785 -gdb_99708,CCC(C#CC)C1CO1,2.02235,1.08169,0.77032,1.6063,87.63,-0.2429,0.0572,0.3001,1569.7181,0.179846,-387.047517,-387.036736,-387.035792,-387.085159,37.247,-2011.4713143741,-2023.3707675411,-2035.225667569,-1872.466148203 -gdb_99709,CCC(C#CC)N1CC1,2.26775,0.99675,0.72229,0.9949,92.3,-0.2295,0.0536,0.2831,1643.2485,0.191678,-367.159123,-367.148253,-367.147309,-367.196951,38.145,-2069.2341453331,-2081.9663029431,-2094.414198976,-1923.6081317031 -gdb_99710,COC(C#CC)C1CC1,2.1969,1.00408,0.71943,1.0238,88.66,-0.2403,0.0483,0.2886,1633.7006,0.179545,-387.037127,-387.026312,-387.025368,-387.074736,37.495,-2004.951495864,-2016.829613725,-2028.684513753,-1865.925621896 -gdb_99711,COC(C#CC)C1CN1,1.63306,1.37434,0.81732,3.2284,84.11,-0.2396,0.034,0.2736,1470.6282,0.168773,-403.080681,-403.070155,-403.069211,-403.117656,36.237,-1883.6778515061,-1894.8481392151,-1906.110043238,-1750.6315107991 -gdb_99712,COC(C#CC)C1CO1,1.96874,1.08943,0.73477,1.5233,81.47,-0.2515,0.0353,0.2868,1568.9235,0.155676,-422.960253,-422.949655,-422.948711,-422.997903,35.694,-1820.3791361491,-1830.6156904661,-1841.284598484,-1694.49392815 -gdb_99713,CC(=O)C(CO)C(=O)C,1.92216,1.41595,0.9528,3.2832,72.54,-0.2547,-0.0384,0.2162,1285.1995,0.155203,-460.200588,-460.190051,-460.189106,-460.237054,36.721,-1834.5156589011,-1844.7898637581,-1855.458144267,-1707.631456574 -gdb_99714,CC(=O)C(CO)C(N)=O,1.95778,1.43603,0.96405,4.2017,68.84,-0.2554,-0.0276,0.2278,1245.0807,0.145102,-476.273326,-476.263028,-476.262084,-476.309502,36.283,-1731.5552371991,-1741.0902364541,-1751.1661484671,-1610.866431229 -gdb_99715,CCC(C(=O)C)C(=O)C,1.77094,1.43409,0.9642,3.9713,79.5,-0.2438,-0.0262,0.2176,1341.88,0.177856,-424.275057,-424.263818,-424.262874,-424.312522,38.79,-2017.5788594711,-2029.1902860071,-2041.0451860351,-1878.2066005351 -gdb_99716,CCC(C(C)=O)C(N)=O,1.80779,1.46962,0.96337,4.806,75.78,-0.244,-0.0124,0.2315,1304.3276,0.167674,-440.347153,-440.33616,-440.335216,-440.384407,38.383,-1914.2155769911,-1925.092190488,-1936.354094511,-1781.0882876231 -gdb_99717,CCC(C(N)=[NH2+])C([O-])=O,2.70543,0.64873,0.56273,0.3966,76.89,-0.1859,0.0452,0.2311,1964.282,0.156035,-456.409015,-456.397254,-456.39631,-456.449564,39.069,-1804.4303674051,-1813.935873737,-1824.6047817551,-1679.7480941591 -gdb_99718,CCC(C(=O)N)C(=O)N,1.98002,1.32777,1.15584,3.4673,72.21,-0.2393,0.0111,0.2504,1201.2103,0.158588,-456.424323,-456.413969,-456.413024,-456.46027,37.032,-1814.0362751771,-1824.424686672,-1835.0929671811,-1686.4662055131 -gdb_99719,CCN(C(=N)C)C(=O)C,1.84255,1.67549,0.9557,1.442,82.43,-0.2435,-0.0071,0.2364,1288.7759,0.181333,-420.452699,-420.442447,-420.441503,-420.488311,37.481,-1968.17570341,-1980.4058538201,-1992.260753848,-1827.280480131 -gdb_99720,CCN(C(=N)C)C(=O)N,1.90608,1.67144,0.9629,3.66,78.43,-0.2391,0.0063,0.2455,1254.2467,0.170795,-436.524812,-436.514894,-436.513949,-436.559832,36.728,-1864.823088583,-1876.3736467461,-1887.63492326,-1729.933753943 -gdb_99721,CCN(C(=O)C)C(=O)C,1.90545,1.56684,0.96265,5.833,77.37,-0.234,-0.0168,0.2172,1281.2495,0.168024,-440.339821,-440.329455,-440.328511,-440.375495,37.179,-1909.614681003,-1920.884742643,-1932.146646666,-1775.495927415 -gdb_99722,CCN(C(=O)C)C(=O)N,1.91132,1.68137,0.96644,2.2169,73.71,-0.2627,-0.0076,0.2551,1234.0063,0.158389,-456.428963,-456.419079,-456.418135,-456.463916,36.036,-1816.9479169371,-1827.631257662,-1838.30016568,-1688.754103327 -gdb_99723,CCN(C(=O)N)C(=O)N,1.90892,1.74067,0.97182,3.0796,70,-0.2578,0.0194,0.2772,1200.3809,0.14786,-472.494445,-472.484717,-472.483773,-472.529384,35.629,-1709.434289931,-1719.326341807,-1729.40225382,-1587.609065162 -gdb_99724,CC(=O)C(C(=O)C)NC,1.69319,1.51038,1.01401,1.4651,77.1,-0.2259,-0.0387,0.1872,1293.4086,0.166895,-440.315383,-440.304404,-440.30346,-440.352644,37.879,-1894.279616061,-1905.165014684,-1916.426918707,-1761.156719256 -gdb_99725,CNC(C(C)=O)C(N)=O,1.72968,1.54916,0.99769,2.1396,73.79,-0.2304,-0.0247,0.2058,1266.1349,0.15728,-456.393471,-456.383058,-456.382114,-456.429781,36.758,-1794.676367509,-1805.027755973,-1815.696663991,-1667.334083612 -gdb_99726,CNC(C(N)=[NH2+])C([O-])=O,1.55186,1.16094,0.77803,0.6101,72.42,-0.1835,0.0411,0.2245,1498.8976,0.144837,-472.447118,-472.435447,-472.434503,-472.487965,38.25,-1679.736171488,-1688.4089733771,-1698.48488539,-1561.618269891 -gdb_99727,CNC(C(=O)N)C(=O)N,1.75471,1.64093,0.98204,1.723,69.75,-0.2329,0.0116,0.2445,1229.9155,0.147989,-472.471036,-472.461348,-472.460404,-472.50602,35.384,-1694.7449317501,-1704.662083986,-1714.737995999,-1572.947944886 -gdb_99728,C[NH2+]C(C(N)=O)C([O-])=O,1.82295,1.66659,0.99564,5.4682,66.12,-0.2383,0.003,0.2413,1190.0083,0.135132,-492.340558,-492.331489,-492.330545,-492.374758,32.619,-1625.139750943,-1634.556778506,-1644.039694514,-1509.588361156 -gdb_99729,CC(=O)C(C(=O)C)OC,1.84631,1.49753,1.01729,3.7312,72.62,-0.2388,-0.0283,0.2104,1254.4199,0.153588,-460.187065,-460.175986,-460.175042,-460.224522,37.339,-1826.0298546941,-1835.963949673,-1846.632857691,-1699.7675137861 -gdb_99730,COC(C(C)=O)C(N)=O,1.88187,1.58534,0.98251,1.6339,70.32,-0.2429,-0.0329,0.2099,1231.1692,0.144467,-476.264931,-476.254774,-476.25383,-476.30053,35.932,-1726.2872991441,-1735.910777168,-1745.9866891811,-1605.236420481 -gdb_99731,COC(C(N)=[NH2+])C([O-])=O,2.77606,0.62992,0.62501,0.9601,69.84,-0.179,0.0453,0.2243,1842.0156,0.132231,-492.321846,-492.310343,-492.309399,-492.362043,37.448,-1613.397802535,-1621.2874731921,-1630.7703892,-1501.609584221 -gdb_99732,COC(C(=O)N)C(=O)N,1.9871,1.47304,1.03091,5.7723,66.77,-0.2389,-0.0018,0.2371,1198.661,0.134248,-492.324012,-492.314075,-492.313131,-492.35932,35.442,-1614.7569870291,-1623.62933678,-1633.1122527881,-1499.9008772141 -gdb_99733,NC(=[NH2+])C(CO)C([O-])=O,3.09999,0.63111,0.53961,1.9894,70.06,-0.1914,0.0455,0.2369,1929.3764,0.132604,-492.329865,-492.318383,-492.317439,-492.370441,37.787,-1618.429797206,-1626.332645552,-1635.81556156,-1506.879404803 -gdb_99734,C(C(C(=O)N)C(=O)N)O,2.03551,1.50384,0.9137,3.127,65.8,-0.2462,0.015,0.2611,1226.8559,0.136062,-492.350361,-492.341026,-492.340082,-492.38513,34.54,-1631.2912216701,-1640.541331839,-1650.024247847,-1516.096884504 -gdb_99735,NC(=O)C(C[NH3+])C([O-])=O,2.11324,1.48303,0.90414,3.5551,65.26,-0.2503,0.0088,0.2591,1230.1891,0.136861,-492.355126,-492.346205,-492.345261,-492.389797,32.833,-1634.281302055,-1643.79120095,-1653.274116958,-1519.025469007 -gdb_99736,CC(C)C(C[NH3+])C([O-])=O,1.96952,1.34084,0.87963,5.9524,78.51,-0.2475,0.0269,0.2744,1381.3976,0.193941,-441.527698,-441.51752,-441.516576,-441.562747,37.986,-2027.1665694821,-2040.3317083021,-2052.779604335,-1879.2846609971 -gdb_99737,CC(C)C(CO)C(C)=O,1.71128,1.3397,1.03712,1.7175,81.95,-0.2386,-0.0137,0.225,1346.9657,0.202299,-425.448105,-425.436671,-425.435727,-425.484887,40.893,-2125.8254169891,-2139.0915847581,-2152.132476796,-1972.6536076341 -gdb_99738,CC(C)C(CO)C(N)=O,1.98274,1.19398,1.03375,2.222,78.55,-0.2421,0.0322,0.2743,1329.6447,0.191946,-441.520611,-441.509253,-441.508309,-441.557447,40.61,-2022.7194131991,-2035.144091399,-2047.591987432,-1875.9588632971 -gdb_99739,CC([NH3+])C(CO)C([O-])=O,1.97133,1.41923,0.8763,6.5544,71.59,-0.2541,0.016,0.2701,1321.3539,0.171097,-477.45991,-477.450386,-477.449442,-477.494357,35.692,-1848.2957565411,-1860.09355325,-1871.3554572731,-1713.151025738 -gdb_99740,CC(O)C(C[NH3+])C([O-])=O,2.04515,1.38358,0.87175,6.4044,71.58,-0.2527,0.0145,0.2672,1327.3219,0.170907,-477.461886,-477.452282,-477.451337,-477.496565,35.796,-1849.5357143251,-1861.2833103141,-1872.544586828,-1714.53656561 -gdb_99741,CC(O)C(CO)C(C)=O,1.85529,1.39872,1.04176,2.8091,75.01,-0.2545,-0.0314,0.2231,1276.2336,0.180057,-461.382786,-461.372173,-461.371229,-461.418846,38.335,-1948.5039237691,-1960.50754343,-1972.3624434581,-1807.993991016 -gdb_99742,CC(O)C(CO)C(N)=O,2.12145,1.19731,1.04099,1.6715,71.32,-0.2439,0.0245,0.2684,1269.5707,0.169254,-477.452193,-477.44147,-477.440526,-477.488094,38.757,-1843.4532695881,-1854.498683006,-1865.760587029,-1709.220936871 -gdb_99743,CCC(C(C)C)C(C)=O,1.77746,1.32557,0.92551,2.366,89.23,-0.2371,-0.009,0.2282,1446.7654,0.225324,-389.527904,-389.516134,-389.51519,-389.565182,42.341,-2312.233240529,-2327.0662982711,-2341.293182319,-2146.2577375381 -gdb_99744,CCC(C(C)C)C(N)=O,1.77442,1.39283,0.99376,3.2335,85.35,-0.2392,0.0344,0.2737,1365.6752,0.215288,-405.599918,-405.58828,-405.587336,-405.636861,41.912,-2208.8185023111,-2222.8452109881,-2236.479099031,-2049.0101577721 -gdb_99745,CCC(C(C)[NH3+])C([O-])=O,1.89096,1.36404,0.90612,14.078,82.62,-0.169,-0.0239,0.1451,1366.8531,0.192323,-441.458802,-441.447882,-441.446938,-441.495209,39.317,-1983.9337094181,-1996.6332365601,-2009.081132593,-1836.903958155 -gdb_99746,CCC(C(C)O)C(C)=O,1.76006,1.35504,0.9326,1.9204,82.25,-0.2399,-0.0123,0.2276,1396.2872,0.201756,-425.45512,-425.443568,-425.442623,-425.492218,41.165,-2130.2273926241,-2143.4195143311,-2156.4597788601,-1977.253876113 -gdb_99747,CCC(C(C)O)C(N)=O,1.82364,1.39639,1.00549,2.3816,78.36,-0.2411,0.0315,0.2726,1312.3369,0.191787,-441.527246,-441.515896,-441.514952,-441.563944,40.72,-2026.8829354141,-2039.312633686,-2051.760529719,-1880.03578927 -gdb_99748,CCC([NH+](C)C)C([O-])=O,1.89137,1.48369,1.05281,4.6904,78.49,-0.2435,0.0196,0.2631,1265.3862,0.193039,-441.511727,-441.501404,-441.50046,-441.546738,37.917,-2017.1446232431,-2030.2187732581,-2042.666669291,-1869.2388694161 -gdb_99749,CCN(C(C)C)C(=O)C,1.79607,1.40876,0.97457,3.4315,86.88,-0.2293,0.036,0.2654,1379.6434,0.215159,-405.59139,-405.580162,-405.579218,-405.627566,41.061,-2203.467105559,-2217.751092926,-2231.384980969,-2043.177461617 -gdb_99750,CCN(C(C)C)C(=O)N,1.84961,1.39039,1.00048,3.5338,83.09,-0.2271,0.0627,0.2898,1341.5695,0.204598,-421.655075,-421.644061,-421.643117,-421.69113,40.572,-2094.8258448801,-2108.3549389201,-2121.395830958,-1940.837646316 -gdb_99751,CN(C)C(CO)C(C)=O,1.84252,1.39433,0.96951,3.3009,78.65,-0.2127,-0.0255,0.1873,1332.4837,0.19099,-441.483152,-441.472115,-441.471171,-441.519508,39.402,-1999.2135535681,-2011.839662157,-2024.28755819,-1852.151799346 -gdb_99752,CN(C)C(CO)C(N)=O,2.00893,1.35448,0.97701,3.1077,75.17,-0.2099,0.0316,0.2415,1288.5576,0.18092,-457.5549,-457.544076,-457.543132,-457.590861,39.194,-1895.631897956,-1907.502485709,-1919.357385737,-1754.699651646 -gdb_99753,C[NH+](C)C(CO)C([O-])=O,1.94565,1.50172,1.07411,3.8026,71.56,-0.2447,0.0104,0.255,1208.3814,0.169613,-477.436319,-477.426273,-477.425329,-477.471344,36.424,-1833.4921917221,-1844.962428733,-1856.224332756,-1698.710161121 -gdb_99754,C[NH2+]C(C(C)C)C([O-])=O,1.87448,1.34381,1.07897,4.8992,78.32,-0.2461,0.0201,0.2662,1296.8742,0.192926,-441.522937,-441.512358,-441.511414,-441.558609,38.342,-2024.1789991331,-2037.0925068441,-2049.5404028771,-1876.6880287551 -gdb_99755,C[NH2+]C(C(C)O)C([O-])=O,1.87313,1.45029,0.97425,4.1073,71.19,-0.2433,0.0159,0.2592,1278.616,0.169788,-477.452693,-477.442548,-477.441604,-477.488243,36.665,-1843.7670240881,-1855.175137708,-1866.4370417311,-1709.3144357121 -gdb_99756,COC(C(C)C)C(C)=O,1.77262,1.43558,0.95449,2.8218,82.93,-0.2347,-0.0183,0.2164,1374.3861,0.201397,-425.441171,-425.429702,-425.428758,-425.477951,40.658,-2121.4742695831,-2134.7184745371,-2147.759366575,-1968.30120521 -gdb_99757,COC(C(C)C)C(N)=O,1.85581,1.35824,1.05255,3.6826,79.17,-0.2366,0.0268,0.2634,1309.769,0.190873,-441.515635,-441.504102,-441.503158,-441.55257,40.502,-2019.5969284151,-2031.9117925401,-2044.359688573,-1872.8985019041 -gdb_99758,COC(C(C)[NH3+])C([O-])=O,1.99905,1.38322,1.04071,5.2617,71.94,-0.2394,0.017,0.2564,1253.1184,0.169751,-477.44879,-477.438625,-477.437681,-477.484162,36.427,-1841.3178564611,-1852.7134199011,-1863.975323924,-1706.753571483 -gdb_99759,COC(C(C)O)C(C)=O,1.82944,1.46219,1.0125,2.8361,75.6,-0.2369,-0.0152,0.2217,1295.1115,0.178234,-461.371767,-461.360674,-461.35973,-461.408211,39.185,-1941.5894020981,-1953.2918174391,-1965.1467174671,-1801.320432801 -gdb_99760,COC(C(C)O)C(N)=O,2.00948,1.34745,1.04132,2.0128,72.02,-0.2334,0.0218,0.2552,1259.7841,0.16884,-477.447551,-477.436881,-477.435937,-477.484305,38.02,-1840.5403728101,-1851.619044205,-1862.880948228,-1706.84330527 -gdb_99761,CC(C)C(CO)C(C)C,1.80098,1.22335,0.88107,1.4278,92.23,-0.2593,0.0727,0.332,1514.0846,0.249648,-390.694306,-390.68226,-390.681316,-390.732031,44.465,-2416.309373233,-2432.7463439791,-2448.159220037,-2237.2434049931 -gdb_99762,CC(C)C(CO)C(C)O,1.75359,1.24804,0.91007,1.6599,85.44,-0.2541,0.0684,0.3226,1461.7913,0.225782,-426.623893,-426.612047,-426.611103,-426.660821,43.419,-2235.7913491671,-2250.5760887161,-2264.8029727641,-2069.3401943541 -gdb_99763,CC(O)C(CO)C(C)O,1.75227,1.4297,1.02202,4.0584,77.49,-0.247,0.0503,0.2973,1314.7015,0.204311,-462.560227,-462.54947,-462.548526,-462.595324,40.647,-2059.5071283241,-2073.1974921771,-2086.238384215,-1905.0219426321 -gdb_99764,CCC(C(C)C)C(C)C,1.44591,1.39778,0.89446,0.1313,99.1,-0.2866,0.0788,0.3654,1563.9323,0.273169,-354.769523,-354.757294,-354.75635,-354.806703,45.777,-2599.841950535,-2617.9418201311,-2634.540688199,-2407.3190517901 -gdb_99765,CCC(C(C)C)C(C)O,1.5117,1.33519,0.98101,1.5313,92.18,-0.2601,0.0648,0.3249,1482.2332,0.249257,-390.70254,-390.690375,-390.689431,-390.740313,44.695,-2421.4762823391,-2437.8385795141,-2453.251455572,-2242.4404345311 -gdb_99766,CCC(C(C)O)C(C)O,1.71515,1.28981,1.02232,0.3634,85.39,-0.252,0.067,0.3189,1398.6319,0.22588,-426.628648,-426.61688,-426.615936,-426.665465,43.391,-2238.7751544621,-2253.6088397131,-2267.835723761,-2072.25434615 -gdb_99767,CC(C)C(C(C)C)OC,1.76178,1.32434,0.91717,0.9103,92.34,-0.242,0.078,0.3201,1482.3628,0.248638,-390.695878,-390.683735,-390.682791,-390.732915,44.39,-2417.295817381,-2433.671919754,-2449.084795812,-2237.798122949 -gdb_99768,COC(C(C)C)C(C)O,1.793,1.35654,0.91847,1.3768,85.02,-0.246,0.0762,0.3221,1427.1089,0.225666,-426.624381,-426.612686,-426.611742,-426.660942,42.818,-2236.0975735591,-2250.977066967,-2265.203951015,-2069.4161229431 -gdb_99769,COC(C(C)O)C(C)O,1.82878,1.32544,0.95334,2.1155,78.36,-0.2466,0.0733,0.32,1377.8901,0.201887,-462.552479,-462.540864,-462.539919,-462.589241,41.741,-2054.6451885921,-2067.797149723,-2080.837414252,-1901.2048053851 -gdb_99770,CC(C)C(CO)C1CC1,1.86287,1.33935,0.8341,1.726,88.65,-0.2522,0.0849,0.3371,1469.8668,0.227872,-389.477496,-389.466735,-389.465791,-389.513292,40.551,-2280.601766857,-2296.0679811801,-2310.294865228,-2113.696295528 -gdb_99771,CC(C)C(CO)C1CO1,2.01155,1.29476,0.84955,3.2572,81.59,-0.2505,0.0732,0.3237,1419.1364,0.204018,-425.403886,-425.393441,-425.392497,-425.439537,38.606,-2098.0775965181,-2111.9643706881,-2125.005262726,-1944.196074484 -gdb_99772,CC(C)C(CO)N1CC1,1.85799,1.42645,0.9509,2.345,85.68,-0.244,0.0812,0.3252,1362.2232,0.216358,-405.516419,-405.506034,-405.50509,-405.551909,39.1,-2156.4221283201,-2171.2351057741,-2184.868993817,-1995.7020132041 -gdb_99773,CC(O)C(CO)C1CC1,1.83248,1.34024,0.92,2.5295,81.16,-0.247,0.0693,0.3164,1376.7904,0.204257,-425.405763,-425.395171,-425.394227,-425.441309,39.459,-2099.255430911,-2113.049961258,-2126.090853296,-1945.308020432 -gdb_99774,CC(O)C(CO)C1CN1,1.82527,1.45515,1.02657,1.2443,77.26,-0.2472,0.0584,0.3056,1278.0402,0.194066,-441.444178,-441.434068,-441.433124,-441.479347,37.733,-1974.7570178021,-1987.964827234,-2000.412723267,-1826.950410397 -gdb_99775,CC(O)C(CO)C1CO1,2.0554,1.31325,0.864,3.6427,74.88,-0.2526,0.0636,0.3163,1362.4428,0.180414,-461.330746,-461.320557,-461.319612,-461.366264,37.355,-1915.8483554091,-1928.118038886,-1939.972311405,-1774.9983127781 -gdb_99776,CC(O)C(CO)N1CC1,1.95963,1.45375,1.09823,2.0969,78.3,-0.2306,0.0733,0.3039,1238.5337,0.193371,-441.444578,-441.434694,-441.43375,-441.479344,37.346,-1975.0080214021,-1988.3576478681,-2000.805543901,-1826.94852787 -gdb_99777,CCC(C(C)C)C1CC1,1.68067,1.3198,0.90278,0.1076,95.69,-0.2677,0.0812,0.3489,1500.0078,0.250909,-353.554615,-353.543468,-353.542524,-353.590816,42.054,-2465.3278662771,-2482.3295951231,-2497.742471181,-2285.5615979931 -gdb_99778,CCC(C(C)C)C1CO1,1.67933,1.33849,0.92908,1.8072,88.7,-0.2599,0.0785,0.3384,1445.6996,0.226819,-389.478344,-389.467273,-389.466329,-389.515792,40.37,-2281.1338944891,-2296.4055810221,-2310.63246507,-2115.265068028 -gdb_99779,CCC(C(C)O)C1CC1,1.83764,1.23688,0.8984,1.3541,88.71,-0.2532,0.0757,0.3289,1467.6346,0.227143,-389.482782,-389.471755,-389.470811,-389.518965,40.989,-2283.918779431,-2299.21807636,-2313.444960408,-2117.256154085 -gdb_99780,CCC(C(C)O)C1CO1,1.83988,1.37125,0.88454,1.3506,81.5,-0.261,0.0722,0.3331,1395.3226,0.203448,-425.405699,-425.394985,-425.394041,-425.441853,39.136,-2099.2152703351,-2112.9332445841,-2125.9741366221,-1945.649385328 -gdb_99781,CCC(C(C)O)N1CC1,1.86217,1.39352,0.87303,1.1761,85.77,-0.2332,0.0696,0.3027,1417.586,0.215527,-405.516307,-405.50564,-405.504696,-405.551928,39.849,-2156.3518473121,-2170.9878672281,-2184.6217552711,-1995.713935875 -gdb_99782,COC(C(C)C)C1CC1,2.09785,1.29452,0.96508,1.043,88.84,-0.246,0.0781,0.3241,1387.4699,0.226773,-389.47306,-389.46202,-389.461075,-389.509241,40.498,-2277.818136933,-2293.109276245,-2307.335532784,-2111.154256569 -gdb_99783,COC(C(C)C)C1CN1,1.85683,1.43734,0.87207,1.5589,85.85,-0.2446,0.074,0.3186,1415.1821,0.215743,-405.514378,-405.503665,-405.502721,-405.550007,39.444,-2155.1413824511,-2169.7485369531,-2183.382424996,-1994.508491086 -gdb_99784,COC(C(C)C)C1CO1,1.91912,1.29308,0.94898,1.807,82.14,-0.2524,0.0775,0.3299,1383.932,0.202778,-425.396897,-425.386052,-425.385108,-425.433181,38.783,-2093.6919361171,-2107.327706687,-2120.368598725,-1940.2076272801 -gdb_99785,COC(C(C)O)C1CC1,2.14374,1.30898,0.99227,2.3492,81.8,-0.2449,0.0723,0.3172,1330.3577,0.203664,-425.401088,-425.390459,-425.389515,-425.437206,38.899,-2096.3218263361,-2110.09313885,-2123.134030888,-1942.733351005 -gdb_99786,COC(C(C)O)C1CN1,2.0257,1.27055,0.9552,3.236,78.64,-0.2481,0.073,0.3211,1352.117,0.192366,-441.443142,-441.432652,-441.431708,-441.478797,38.035,-1974.1069184781,-1987.07627449,-1999.524170523,-1826.6052804471 -gdb_99787,COC(C(C)O)C1CO1,2.00323,1.29019,0.95816,3.2005,74.97,-0.2549,0.0693,0.3242,1332.9725,0.179538,-461.325497,-461.315045,-461.314101,-461.361286,37.335,-1912.5545606681,-1924.659209278,-1936.514109306,-1771.874572976 -gdb_99788,CC#CC(C)(CO)C#C,1.95876,1.06476,0.97768,2.1757,86.49,-0.2517,0.0333,0.285,1410.8636,0.154717,-385.827448,-385.81626,-385.815316,-385.864796,39.309,-1873.7186561671,-1883.5856076831,-1894.254515701,-1747.8999641221 -gdb_99789,CC#CC(C)(CO)C#N,2.42685,0.95379,0.8492,3.6147,81.51,-0.2641,0.0158,0.2799,1470.7525,0.144554,-401.936691,-401.925875,-401.924931,-401.97383,37.256,-1793.6654505101,-1802.8766551211,-1812.952567134,-1674.0929830511 -gdb_99790,CC#CC(N)(CN)C#N,2.42202,0.96216,0.84556,4.4509,82.46,-0.242,0.0078,0.2498,1473.0557,0.146283,-398.100554,-398.089706,-398.088762,-398.137846,37.644,-1735.615847938,-1744.806344752,-1754.882256765,-1615.7791991901 -gdb_99791,CC#CC(N)(CO)C#N,2.47773,0.96326,0.85037,4.2922,77.98,-0.2568,0.0063,0.2632,1445.2931,0.133548,-417.977503,-417.966855,-417.965911,-418.014699,36.716,-1670.6711764741,-1679.0986223441,-1688.5815383521,-1557.511850995 -gdb_99792,CC#CC(O)(CN)C#N,2.44763,0.98105,0.84527,4.748,78.37,-0.2464,0.0015,0.2479,1451.335,0.133077,-417.976726,-417.965891,-417.964947,-418.014042,37.115,-1670.1836019811,-1678.493703668,-1687.976619676,-1557.0995775821 -gdb_99793,CC#CC(O)(CO)C#C,2.03191,1.04085,0.97262,2.2406,79.59,-0.2539,0.0093,0.2631,1384.024,0.13093,-421.750066,-421.739111,-421.738166,-421.787036,38.131,-1688.8275218801,-1697.062949996,-1706.545238495,-1575.886569533 -gdb_99794,CC#CC(O)(CO)C#N,2.51899,0.97279,0.84565,3.4091,74.62,-0.2703,-0.0026,0.2677,1428.2903,0.121047,-437.858605,-437.848273,-437.847328,-437.895952,35.506,-1608.3325498871,-1616.069735857,-1624.9590283511,-1502.0055424001 -gdb_99795,CCC(C)(C#C)C#CC,1.91763,1.04939,0.96114,0.7422,93.5,-0.2467,0.0391,0.2858,1469.2801,0.177944,-349.90497,-349.893435,-349.892491,-349.942747,40.834,-2058.697641714,-2070.1245806041,-2081.979480632,-1920.0332129301 -gdb_99796,CCC(C)(C#N)C#CC,2.33987,0.95608,0.84298,4.105,88.58,-0.263,0.0217,0.2847,1527.9963,0.167715,-366.012227,-366.001027,-366.000083,-366.049891,38.785,-1977.398203183,-1988.1461773351,-1999.408081358,-1845.0402398491 -gdb_99797,CCC(N)(C#N)C#CC,2.37982,0.96243,0.84715,4.704,85.18,-0.2602,0.0105,0.2707,1502.6464,0.156487,-382.051901,-382.0408,-382.039856,-382.089239,38.456,-1853.689823905,-1863.610741195,-1874.279649213,-1727.5046666041 -gdb_99798,CCC(O)(C#C)C#CC,1.80355,1.19758,0.87005,1.7813,86.76,-0.2525,0.0194,0.2719,1450.2357,0.154204,-385.828712,-385.817427,-385.816483,-385.865793,39.664,-1874.511827543,-1884.317910686,-1894.986818704,-1748.525590595 -gdb_99799,CCC(O)(C#N)C#CC,2.43561,0.96998,0.8398,3.9875,81.95,-0.2738,-0.0002,0.2736,1486.1945,0.143867,-401.93563,-401.9247,-401.923755,-401.972877,37.602,-1792.9996634611,-1802.139332046,-1812.2146165501,-1673.494966974 -gdb_99800,CNC(C)(C#N)C#CC,2.38744,0.97537,0.86343,3.3928,85.63,-0.2474,0.0161,0.2636,1485.6766,0.156338,-382.046824,-382.035727,-382.034783,-382.084086,38.196,-1850.503960712,-1860.4273880381,-1871.096296056,-1724.271112727 -gdb_99801,COC(C)(C#C)C#CC,2.04178,1.0599,0.98399,1.5408,86.85,-0.2519,0.021,0.2728,1408.4949,0.153862,-385.818272,-385.806994,-385.80605,-385.855893,39.207,-1867.960633583,-1877.771109289,-1888.440017307,-1742.313251495 -gdb_99802,COC(C)(C#N)C#CC,2.4157,0.99285,0.87249,3.4075,82.33,-0.2682,0.0018,0.27,1456.6534,0.143247,-401.920632,-401.909588,-401.908644,-401.959531,37.347,-1783.5882834791,-1792.6564160381,-1802.732328051,-1665.12023186 -gdb_99803,CC(=O)C(C)(CO)C#C,1.75763,1.48097,1.26646,2.2264,77.59,-0.2408,-0.018,0.2227,1164.8254,0.154437,-423.0083,-422.997534,-422.99659,-423.043828,38.924,-1850.5290610721,-1860.660193877,-1871.3291018951,-1723.312278975 -gdb_99804,CC(=O)C(C)(CO)C#N,2.0045,1.44252,1.10042,1.0356,72.53,-0.2672,-0.0395,0.2277,1179.4889,0.144139,-439.116701,-439.106295,-439.105351,-439.152771,36.678,-1769.9474928371,-1779.4153486291,-1789.491260642,-1649.448194585 -gdb_99805,CC(=O)C(O)(CO)C#C,1.9418,1.59464,1.13878,1.8645,70.85,-0.2452,-0.0383,0.2069,1133.4686,0.131929,-458.93867,-458.928727,-458.927783,-458.973397,36.298,-1670.5023765531,-1679.372216268,-1688.855132276,-1555.897897847 -gdb_99806,CC(=O)C(O)(CO)C#N,2.09634,1.34915,1.17861,3.2012,65.73,-0.2709,-0.0444,0.2265,1140.3829,0.120608,-475.040673,-475.030682,-475.029738,-475.076611,35.022,-1585.9060057361,-1593.8565447661,-1602.7464647691,-1478.438814396 -gdb_99807,CC(C[NH3+])(C#C)C([O-])=O,1.99481,1.54629,1.12147,6.2202,73.66,-0.2497,0.0263,0.2759,1151.9224,0.145968,-439.082952,-439.073265,-439.07232,-439.117173,36.02,-1748.7696915961,-1758.6887263591,-1768.7640108631,-1627.1101292031 -gdb_99808,CC(CN)(C#N)C(N)=O,2.01913,1.48031,1.10339,1.2335,72.58,-0.2534,0.0141,0.2674,1167.6706,0.146727,-435.311455,-435.301096,-435.300152,-435.346922,37.103,-1731.2822707841,-1740.77899199,-1750.854904003,-1610.044394439 -gdb_99809,CC(C[NH3+])(C#N)C([O-])=O,1.69549,0.739,0.54196,4.7677,72.57,-0.2316,-0.0534,0.1783,2016.5618,0.127162,-455.207491,-455.193159,-455.192215,-455.254375,42.035,-1678.3148636031,-1684.4299388081,-1693.912854816,-1570.9788216441 -gdb_99810,CC(CO)(C#C)C(N)=O,1.84124,1.50763,1.29606,2.8091,74.15,-0.2427,0.0154,0.2581,1121.5061,0.145222,-439.08539,-439.075336,-439.074392,-439.120096,37.402,-1750.2995585381,-1759.988297498,-1770.064209511,-1628.94433801 -gdb_99811,CC(CO)(C#N)C(N)=O,2.02897,1.47313,1.11152,1.6232,69.11,-0.2681,0.0072,0.2753,1144.8238,0.134198,-455.191249,-455.181144,-455.180199,-455.226449,36.12,-1668.1228624251,-1676.8904181731,-1686.3727066721,-1553.4550053101 -gdb_99812,CCC(C)(C#C)C(C)=O,1.80406,1.38974,1.29907,2.8088,84.3,-0.242,-0.0143,0.2276,1213.8188,0.177552,-387.081394,-387.07027,-387.069326,-387.11758,40.332,-2032.7294367671,-2044.4136543471,-2056.268554375,-1892.810617492 -gdb_99813,CCC(C)(C#C)C(N)=O,1.79634,1.48867,1.27024,3.7174,80.53,-0.2447,0.0283,0.273,1178.0995,0.167105,-403.15281,-403.14174,-403.140795,-403.18903,40.081,-1928.9394481671,-1939.7683709801,-1951.029647494,-1795.4193381651 -gdb_99814,CCC(C)(C#N)C(C)=O,1.93387,1.40509,1.12178,1.8633,79.46,-0.262,-0.0326,0.2294,1230.3618,0.167351,-403.193636,-403.182831,-403.181887,-403.229848,38.239,-1954.5581306011,-1965.5533432991,-1976.815247322,-1821.0330005271 -gdb_99815,CCC(C)(C#N)C(N)=O,1.97857,1.46237,1.10119,0.6245,76.04,-0.263,0.0144,0.2775,1200.055,0.157481,-419.268133,-419.257682,-419.256738,-419.303858,37.568,-1852.70149723,-1863.0296678611,-1873.698575879,-1725.24814424 -gdb_99816,CCC([NH3+])(C#C)C([O-])=O,1.89434,1.4933,1.22041,4.8694,73.71,-0.2534,0.0122,0.2657,1146.6494,0.145324,-439.084051,-439.074066,-439.073122,-439.118849,36.57,-1749.4593239871,-1759.1913610681,-1769.2672730811,-1628.1618342871 -gdb_99817,CCC(N)(C#N)C(N)=O,2.00354,1.44808,1.13666,1.9121,72.77,-0.2583,0.0032,0.2615,1170.8084,0.146565,-435.312054,-435.301781,-435.300837,-435.347199,37.044,-1731.658148675,-1741.208835655,-1751.284747668,-1610.218214432 -gdb_99818,CCC(O)(C#C)C(C)=O,1.75481,1.54955,1.19917,2.6165,78.08,-0.2443,-0.0258,0.2185,1187.9989,0.153717,-423.011296,-423.000359,-422.999414,-423.047186,39.232,-1852.4090780361,-1862.432906802,-1873.101187311,-1725.419454197 -gdb_99819,CCC(O)(C#C)C(N)=O,1.78324,1.5492,1.2369,3.1299,74.39,-0.2433,0.0103,0.2536,1150.285,0.143934,-439.085689,-439.075145,-439.074201,-439.120987,38.488,-1750.4871837291,-1759.8684432791,-1769.944355292,-1629.5034485291 -gdb_99820,CCC(O)(C#N)C(C)=O,2.07403,1.32798,1.16403,3.2618,72.79,-0.2667,-0.0449,0.2218,1196.2324,0.143262,-439.116171,-439.105555,-439.10461,-439.152343,37.175,-1769.6149130671,-1778.950991969,-1789.026276473,-1649.179620733 -gdb_99821,CCC(O)(C#N)C(N)=N,2.0955,1.3479,1.18514,3.9083,73.66,-0.2509,-0.0037,0.2472,1175.4589,0.145788,-435.284946,-435.274741,-435.273797,-435.320034,37.31,-1714.647634703,-1724.240992295,-1734.316904308,-1593.171932447 -gdb_99822,CCC(O)(C#N)C(N)=O,2.08782,1.32988,1.20378,4.4696,69.14,-0.2652,-0.0072,0.258,1157.9839,0.133379,-455.190767,-455.180495,-455.179551,-455.226249,36.541,-1667.8204030871,-1676.483164832,-1685.96608084,-1553.32950351 -gdb_99823,C[NH2+]C(C)(C#C)C([O-])=O,1.85475,1.58076,1.25633,4.8609,73.61,-0.2537,0.0128,0.2665,1123.6338,0.144941,-439.076471,-439.066528,-439.065584,-439.111014,36.385,-1744.7028057671,-1754.4611982261,-1764.5371102391,-1623.2453012721 -gdb_99824,CNC(C)(C#N)C(C)=O,1.98937,1.48357,1.09886,5.1159,76.3,-0.2574,-0.0343,0.2231,1202.3694,0.155974,-419.225895,-419.215103,-419.214159,-419.262742,37.644,-1826.196772088,-1836.31096215,-1846.979870168,-1699.447484196 -gdb_99825,CNC(C)(C#N)C(N)=O,2.02438,1.49989,1.12213,6.0073,72.88,-0.2576,0.0094,0.267,1163.4755,0.146648,-435.302265,-435.29215,-435.291206,-435.337116,36.566,-1725.515463074,-1735.165296476,-1745.241208489,-1603.891041185 -gdb_99826,COC(C)(C#C)C(C)=O,1.88205,1.53961,1.24612,1.8752,77.69,-0.2377,-0.0209,0.2169,1154.8684,0.153276,-422.99699,-422.986013,-422.985069,-423.032958,38.878,-1843.4319342821,-1853.430662688,-1864.099570706,-1716.4912561451 -gdb_99827,COC(C)(C#C)C(N)=O,1.88185,1.59279,1.26448,2.8137,74,-0.2381,0.0209,0.259,1118.6962,0.143566,-439.072096,-439.06158,-439.060636,-439.107212,38.139,-1741.9574538921,-1751.356283694,-1761.432195707,-1620.8595120541 -gdb_99828,COC(C)(C#N)C(C)=O,1.97431,1.37147,1.27325,3.3697,73,-0.2666,-0.0443,0.2223,1157.0918,0.14295,-439.104992,-439.094318,-439.093374,-439.141138,36.856,-1762.599989956,-1771.899673336,-1781.975585349,-1642.148382388 -gdb_99829,COC(C)(C#N)C(N)=N,2.03471,1.39371,1.27593,4.2369,74.05,-0.2511,-0.0005,0.2507,1141.5301,0.145551,-435.27349,-435.263278,-435.262333,-435.308563,36.92,-1707.458891599,-1717.0478566281,-1727.123141132,-1585.973776708 -gdb_99830,COC(C)(C#N)C(N)=O,2.05157,1.43377,1.2276,4.8328,69.36,-0.2653,-0.0049,0.2605,1127.7028,0.133213,-455.179131,-455.168893,-455.167949,-455.214537,36.12,-1660.518708363,-1669.2028054141,-1678.6857214221,-1545.980118102 -gdb_99831,NC(=N)C(O)(CO)C#N,2.08086,1.47234,1.13185,3.2908,66.11,-0.2519,0.0003,0.2521,1119.5875,0.123576,-471.211453,-471.202018,-471.201073,-471.245698,34.804,-1532.196882917,-1540.495689442,-1549.384981936,-1423.307128674 -gdb_99832,NC(=O)C(N)(CO)C#C,1.86493,1.5697,1.22908,2.6197,70.81,-0.241,0.0045,0.2455,1109.8397,0.134728,-455.132593,-455.122816,-455.121871,-455.166898,36.624,-1631.315694521,-1640.289073221,-1649.77136172,-1516.086216851 -gdb_99833,NC(=O)C(N)(CO)C#N,2.13134,1.33889,1.20216,3.6749,65.47,-0.2619,-0.0112,0.2507,1120.812,0.123462,-471.233591,-471.223741,-471.222797,-471.268409,35.381,-1546.088677159,-1554.1270674491,-1563.0169874521,-1437.558485573 -gdb_99834,NC(=O)C(O)(CO)C#C,1.86331,1.57194,1.24481,3.6813,67.03,-0.2595,0.0022,0.2617,1091.116,0.121449,-475.012964,-475.003259,-475.002314,-475.047312,35.93,-1568.5183588551,-1576.648365459,-1585.537657953,-1460.053428205 -gdb_99835,NC(=O)C(O)(CO)C#N,2.11948,1.38935,1.19013,4.1843,61.95,-0.2699,-0.0014,0.2685,1100.9528,0.110922,-491.116039,-491.106504,-491.105559,-491.150721,34.238,-1484.5946776861,-1491.942180567,-1500.238477056,-1382.716709009 -gdb_99836,[NH3+]C(CO)(C#C)C([O-])=O,1.84987,1.56362,1.25707,3.6388,66.71,-0.2576,-0.0072,0.2505,1088.8526,0.122647,-475.011739,-475.002344,-475.0014,-475.045973,34.555,-1567.7496603301,-1576.0741947241,-1584.9641147271,-1459.2131936541 -gdb_99837,NC(C[NH3+])(C#C)C([O-])=O,2.02137,1.57238,1.14042,5.648,70.54,-0.255,0.0111,0.2661,1121.6647,0.135217,-455.129829,-455.120408,-455.119464,-455.163936,35.13,-1629.581259645,-1638.7780315491,-1648.260947557,-1514.227535193 -gdb_99838,NCC(N)(C#N)C(N)=O,2.1176,1.34883,1.19363,3.9923,69.02,-0.2527,-0.0056,0.2471,1142.2343,0.13618,-451.354459,-451.344441,-451.343497,-451.38934,36.224,-1609.663496476,-1618.485017998,-1627.967934006,-1494.435273824 -gdb_99839,[NH3+]CC(O)(C#C)C([O-])=O,2.05566,1.58492,1.13417,4.9417,66.85,-0.2534,0.0007,0.2542,1105.364,0.122314,-475.009371,-475.000015,-474.999071,-475.043603,34.491,-1566.2637190181,-1574.6127262631,-1583.502646266,-1457.7259973241 -gdb_99840,NCC(O)(C#N)C(N)=N,2.10019,1.36919,1.20489,5.4239,70.22,-0.2443,-0.0065,0.2377,1140.1765,0.134959,-451.32345,-451.313378,-451.312434,-451.35829,36.799,-1590.205069895,-1598.992705931,-1608.475621939,-1474.951119374 -gdb_99841,NCC(O)(C#N)C(N)=O,2.10054,1.35951,1.21116,5.7153,65.73,-0.2529,-0.0136,0.2393,1124.0358,0.122844,-471.227978,-471.218028,-471.217084,-471.262764,35.751,-1542.566469142,-1550.542108532,-1559.432028535,-1434.016197268 -gdb_99842,CC(C)C(C)(CO)C#C,1.69152,1.44735,1.18632,1.298,87.1,-0.2603,0.0511,0.3114,1264.6685,0.20186,-388.259362,-388.247928,-388.246983,-388.295182,42.497,-2144.0633385651,-2157.3301338431,-2170.370398372,-1990.5438892241 -gdb_99843,CC(C)C(C)(CO)C#N,2.01384,1.2319,1.17308,3.173,81.67,-0.2802,0.031,0.3112,1268.0098,0.191783,-404.37057,-404.359598,-404.358654,-404.406127,40.229,-2065.2431880931,-2077.9107122761,-2090.358608309,-1917.9360778521 -gdb_99844,CC(C)C(N)(CN)C#N,2.05055,1.37707,1.0306,4.6703,82.12,-0.2493,0.0361,0.2854,1283.9637,0.193391,-400.534421,-400.52338,-400.522436,-400.569933,40.699,-2007.186055413,-2019.809653966,-2032.257549999,-1859.490517101 -gdb_99845,CC(C)C(N)(CO)C#N,2.04305,1.25719,1.17901,3.6191,78.26,-0.2572,0.0277,0.2849,1239.0947,0.180886,-420.415117,-420.404355,-420.403411,-420.450277,39.682,-1944.5926601721,-1956.5027809921,-1968.3576810201,-1803.4138028251 -gdb_99846,CC(C)C(O)(CN)C#N,2.03621,1.25666,1.17247,2.9588,78.38,-0.245,0.0145,0.2595,1248.4414,0.180581,-420.418391,-420.407468,-420.406523,-420.45389,40.009,-1946.6471246381,-1958.456216509,-1970.310489028,-1805.680992842 -gdb_99847,CC(C)C(O)(CO)C#C,1.71827,1.46804,1.18855,1.9535,80.22,-0.2579,0.0235,0.2814,1224.8655,0.17851,-424.191444,-424.180507,-424.179563,-424.22684,40.791,-1965.1109494541,-1976.911883708,-1988.766783736,-1824.440374397 -gdb_99848,CC(C)C(O)(CO)C#N,2.0807,1.41042,1.03797,2.7946,75,-0.2893,0.0209,0.3102,1236.9125,0.168477,-440.299284,-440.288825,-440.287881,-440.334282,38.477,-1884.1773486701,-1895.389051973,-1906.6509559961,-1749.634398998 -gdb_99849,CC(N)C(N)(CN)C#N,2.03937,1.2615,1.19203,4.4439,78.61,-0.2343,0.0267,0.261,1234.555,0.182575,-416.581659,-416.570831,-416.569887,-416.616774,40.22,-1888.224154211,-1900.092231928,-1911.947131956,-1746.656868793 -gdb_99850,CC(N)C(N)(CO)C#N,2.06193,1.27356,1.19431,3.4914,74.87,-0.2488,0.0249,0.2737,1208.6941,0.170007,-436.461599,-436.450919,-436.449975,-436.496669,39.263,-1825.156362166,-1836.228758471,-1847.490662494,-1690.298402976 -gdb_99851,CC(N)C(O)(CO)C#N,2.12427,1.41744,1.05083,3.7791,71.82,-0.2487,0.0246,0.2733,1205.755,0.157724,-456.343005,-456.332738,-456.331794,-456.377675,37.962,-1763.0084983151,-1773.451503093,-1784.120411111,-1634.637099658 -gdb_99852,CC(O)C(C)(CO)C#C,1.74437,1.4776,1.20839,1.8443,79.96,-0.254,0.0401,0.2941,1207.9157,0.178944,-424.191648,-424.180745,-424.179801,-424.227102,40.659,-1965.2389612901,-1977.06123085,-1988.916130878,-1824.604781755 -gdb_99853,CC(O)C(C)(CO)C#N,2.07856,1.36325,1.04686,4.3872,75.09,-0.2825,0.0359,0.3184,1234.7971,0.167954,-440.295535,-440.284746,-440.283801,-440.330843,39.141,-1881.824817429,-1892.8294427621,-1904.090719276,-1747.476395547 -gdb_99854,CC(O)C(N)(CN)C#N,2.05679,1.26817,1.1955,3.5915,74.88,-0.2402,0.0193,0.2595,1212.6086,0.169927,-436.464155,-436.453498,-436.452554,-436.499149,39.378,-1826.76027517,-1837.8471041821,-1849.109008205,-1691.854625296 -gdb_99855,CC(O)C(N)(CO)C#N,2.11389,1.38253,1.05049,3.9635,71.51,-0.2697,0.0203,0.2899,1208.4758,0.157658,-456.341909,-456.331557,-456.330613,-456.376713,38.048,-1762.320748451,-1772.710414964,-1783.3793229821,-1634.033436 -gdb_99856,CC(O)C(O)(CN)C#N,2.08286,1.2938,1.2086,4.6677,71.61,-0.2479,0.0145,0.2624,1186.937,0.156657,-456.340498,-456.329841,-456.328897,-456.375555,38.803,-1761.4353332521,-1771.63360952,-1782.302517538,-1633.306780578 -gdb_99857,CC(O)C(O)(CO)C#C,1.81394,1.44328,1.2034,1.256,72.97,-0.2481,0.0266,0.2747,1177.0964,0.155277,-460.118963,-460.108436,-460.107492,-460.153875,39.327,-1783.2952367761,-1793.575716723,-1804.244624741,-1655.435885463 -gdb_99858,CC(O)C(O)(CO)C#N,2.09676,1.29805,1.19278,1.4973,67.73,-0.2846,0.0106,0.2952,1168.6649,0.144775,-476.227807,-476.21757,-476.216626,-476.262659,37.301,-1702.9916550281,-1712.564932332,-1722.640844345,-1581.472027142 -gdb_99859,CCC(C)(C#C)C(C)C,1.93456,1.34378,1.00685,0.5271,94.45,-0.2574,0.0603,0.3176,1374.3364,0.225304,-352.335413,-352.323785,-352.322841,-352.371403,43.815,-2328.1192583731,-2343.0420499021,-2357.26893395,-2161.591547462 -gdb_99860,CCC(C)(C#C)C(C)O,1.97516,1.24893,1.1743,1.2514,87.2,-0.2568,0.047,0.3038,1293.5596,0.201941,-388.267298,-388.256074,-388.25513,-388.302668,42.327,-2149.043249989,-2162.4418221571,-2175.482714195,-1995.2414215981 -gdb_99861,CCC(C)(C#N)C(C)C,1.96895,1.34442,1.01482,3.8823,89,-0.3065,0.0438,0.3503,1347.4783,0.215172,-368.445682,-368.43439,-368.433446,-368.48156,41.687,-2248.70987695,-2262.9543312501,-2276.588219293,-2088.4892589981 -gdb_99862,CCC(C)(C#N)C(C)O,2.0118,1.36606,1.03394,4.739,82.18,-0.2817,0.0474,0.3291,1291.438,0.191264,-404.371912,-404.360762,-404.359818,-404.407582,40.647,-2066.085305171,-2078.6411327521,-2091.089028785,-1918.8491034471 -gdb_99863,CCC(C)(C#N)N(C)C,2.02661,1.39752,1.05941,3.9828,86.15,-0.2239,0.0356,0.2594,1293.5065,0.203363,-384.472008,-384.4609,-384.459955,-384.507621,40.756,-2116.6255075401,-2130.096243243,-2143.136507772,-1962.61597367 -gdb_99864,CCC(N)(C#N)C(C)C,2.00886,1.37277,1.01968,4.1389,85.65,-0.2579,0.0299,0.2877,1318.3273,0.203818,-384.489692,-384.47841,-384.477466,-384.525511,41.443,-2127.722376696,-2141.083925833,-2154.124817871,-1973.84210968 -gdb_99865,CCC(N)(C#N)C(C)N,2.01975,1.38311,1.02786,4.0022,82.2,-0.2399,0.0255,0.2653,1288.8873,0.193317,-400.537263,-400.526232,-400.525288,-400.572674,40.794,-2008.969435991,-2021.599309634,-2034.047205667,-1861.21051927 -gdb_99866,CCC(N)(C#N)C(C)O,2.04216,1.38445,1.04031,5.1292,78.66,-0.2661,0.0247,0.2909,1263.895,0.180698,-420.419007,-420.408262,-420.407318,-420.454146,39.68,-1947.033670182,-1958.954458655,-1970.809358683,-1805.841635146 -gdb_99867,CCC(O)(C#C)C(C)C,1.99307,1.39009,1.01933,1.6749,87.37,-0.2567,0.0384,0.2951,1322.144,0.201101,-388.262761,-388.251256,-388.250312,-388.29864,42.799,-2146.1962416561,-2159.418483795,-2172.459375833,-1992.713815346 -gdb_99868,CCC(O)(C#C)C(C)O,1.79704,1.41343,1.18819,1.8953,80.32,-0.2526,0.0269,0.2795,1234.5596,0.177975,-424.193698,-424.182551,-424.181607,-424.22927,41.37,-1966.5253547401,-1978.194512104,-1990.049412132,-1825.965221267 -gdb_99869,CCC(O)(C#N)C(C)C,2.02755,1.39146,1.0276,4.7384,82.11,-0.2873,0.0204,0.3077,1295.6015,0.190644,-404.371047,-404.359753,-404.358809,-404.406955,40.886,-2065.542509886,-2078.007976171,-2090.455872204,-1918.455655304 -gdb_99870,CCC(O)(C#N)C(C)O,2.06628,1.4177,1.0483,4.8975,75.29,-0.2923,0.0285,0.3208,1239.398,0.167779,-440.302071,-440.291391,-440.290447,-440.337197,39.044,-1885.9262162531,-1896.999240067,-1908.26114409,-1751.463587733 -gdb_99871,CN(C)C(C)(CN)C#N,1.78768,1.50423,1.21623,3.6533,82.36,-0.2313,0.0309,0.2622,1214.3158,0.19257,-400.518487,-400.507454,-400.50651,-400.554145,40.25,-1997.187327007,-2009.8159456321,-2022.263841665,-1849.583405009 -gdb_99872,CN(C)C(C)(CO)C#N,2.08928,1.40293,1.07467,3.4617,78.88,-0.2302,0.0241,0.2543,1235.2485,0.180073,-420.396217,-420.385463,-420.384519,-420.431418,39.281,-1932.732740072,-1944.6478809641,-1956.502780992,-1791.579610594 -gdb_99873,CNC(C)(C#N)C(C)C,1.96005,1.41128,1.04091,3.0959,86.14,-0.244,0.038,0.2819,1303.5704,0.203914,-384.484556,-384.47344,-384.472496,-384.520019,41.009,-2124.499490472,-2137.965206103,-2151.006098141,-1970.395830252 -gdb_99874,CNC(C)(C#N)C(C)N,1.97782,1.43817,1.05336,3.117,82.85,-0.2429,0.036,0.2789,1269.3075,0.193137,-400.530909,-400.519977,-400.519033,-400.566046,40.464,-2004.982243805,-2017.674240839,-2030.122136872,-1857.051389618 -gdb_99875,CNC(C)(C#N)C(C)O,2.00168,1.43553,1.0605,4.119,79.29,-0.2467,0.0399,0.2867,1248.0983,0.180014,-420.41008,-420.399071,-420.398127,-420.44551,39.959,-1941.431897339,-1953.187023436,-1965.041923464,-1800.422467422 -gdb_99876,COC(C)(C#C)C(C)C,1.93706,1.45174,1.05601,0.8751,87.84,-0.2571,0.0411,0.2982,1296.6404,0.20095,-388.253759,-388.242286,-388.241342,-388.289638,42.356,-2140.5474056381,-2153.789728065,-2166.830620103,-1987.064979328 -gdb_99877,COC(C)(C#C)C(C)O,1.98092,1.47062,1.07578,0.5537,80.91,-0.2577,0.0423,0.3,1242.4608,0.177124,-424.17903,-424.167675,-424.166731,-424.214791,41.321,-1957.3210527281,-1968.85968822,-1980.714588248,-1816.8795184561 -gdb_99878,COC(C)(C#N)C(C)C,1.96888,1.31494,1.23651,3.1172,82.38,-0.2776,0.0226,0.3002,1243.5799,0.1906,-404.362791,-404.351605,-404.350661,-404.398662,40.332,-2060.3617955821,-2072.895032839,-2085.342928872,-1913.251723167 -gdb_99879,COC(C)(C#N)C(C)O,2.00984,1.47258,1.08513,3.792,75.67,-0.2797,0.0255,0.3052,1216.1176,0.166758,-440.28746,-440.276379,-440.275435,-440.323183,39.352,-1876.7576822541,-1887.5790749591,-1898.840978982,-1742.6696766071 -gdb_99880,CC(CN)(C#N)N1CC1,1.94355,1.51336,1.19527,2.9896,79.73,-0.2464,0.0252,0.2716,1167.9389,0.170331,-399.304899,-399.295046,-399.294101,-399.339248,36.528,-1863.501554629,-1875.093528386,-1886.3548049,-1728.447185122 -gdb_99881,CC(CO)(C#C)C1CC1,1.79789,1.4296,1.35014,1.3301,83.51,-0.2539,0.0446,0.2985,1178.1759,0.179782,-387.039976,-387.029762,-387.028817,-387.074744,38.509,-2006.7392690051,-2018.994519775,-2030.848792294,-1865.930641968 -gdb_99882,CC(CO)(C#C)C1CN1,1.93876,1.42524,1.1479,2.0412,80.31,-0.2505,0.0468,0.2974,1201.0497,0.168901,-403.074217,-403.06418,-403.063236,-403.108935,37.53,-1879.62163333,-1891.0987729401,-1902.360676963,-1745.15900481 -gdb_99883,CC(CO)(C#C)C1CO1,2.31008,1.29343,1.04177,2.4856,76.9,-0.2631,0.0376,0.3007,1220.6306,0.156267,-422.962019,-422.952178,-422.951234,-422.996504,36.566,-1821.4873170431,-1832.198895673,-1842.867803691,-1693.616043059 -gdb_99884,CC(CO)(C#C)N1CC1,1.76744,1.55969,1.39155,1.3661,80.64,-0.2425,0.0442,0.2867,1130.027,0.16792,-403.074548,-403.064489,-403.063545,-403.109022,37.676,-1879.8293388091,-1891.292673221,-1902.554577244,-1745.213598093 -gdb_99885,CC(CO)(C#N)C1CC1,2.28604,1.27007,1.13997,3.109,78.33,-0.2759,0.0282,0.3041,1210.885,0.169658,-403.149379,-403.13951,-403.138566,-403.183917,36.447,-1926.7864647881,-1938.36902591,-1949.6309299331,-1792.210884648 -gdb_99886,CC(CO)(C#N)C1CN1,2.32028,1.28119,1.04061,2.2652,75.25,-0.2631,0.0247,0.2878,1220.1563,0.158597,-419.18524,-419.175552,-419.174608,-419.219907,35.436,-1800.6853936931,-1811.492353691,-1822.161261709,-1672.568136181 -gdb_99887,CC(CO)(C#N)C1CO1,2.33193,1.29594,1.04774,1.8931,71.68,-0.285,0.0204,0.3054,1196.7502,0.145892,-439.069142,-439.059584,-439.05864,-439.103582,34.622,-1740.103792306,-1750.10377573,-1760.179687743,-1618.581654384 -gdb_99888,CC(CO)(C#N)N1CC1,2.29599,1.34119,1.19076,2.1786,75.64,-0.26,0.0174,0.2774,1157.4616,0.157522,-419.184097,-419.174347,-419.173403,-419.218451,35.698,-1799.968150906,-1810.736205346,-1821.405113364,-1671.654483077 -gdb_99889,CCC(C)(C#C)C1CC1,2.17594,1.27977,1.0134,0.5503,91.21,-0.2553,0.061,0.3163,1331.0143,0.203073,-351.11274,-351.102163,-351.101219,-351.148075,40.097,-2188.73256673,-2202.5377647301,-2215.578656768,-2035.1647991961 -gdb_99890,CCC(C)(C#C)C1CO1,1.85979,1.49489,1.1367,1.7224,83.98,-0.2555,0.0529,0.3084,1230.7517,0.179184,-387.036056,-387.025716,-387.024772,-387.07121,38.279,-2004.279433725,-2016.4556183611,-2028.310518389,-1863.7130251621 -gdb_99891,CCC(C)(C#C)N1CC1,2.20263,1.32641,1.16566,0.704,88.14,-0.2352,0.0447,0.2799,1239.9631,0.191119,-367.152311,-367.141967,-367.141023,-367.186965,39.131,-2064.9595540251,-2078.0217813691,-2090.469677402,-1917.3418268291 -gdb_99892,CCC(C)(C#N)C1CC1,2.22122,1.27562,1.02043,3.9465,85.85,-0.2946,0.044,0.3385,1305.636,0.192904,-367.222536,-367.212307,-367.211362,-367.257733,37.968,-2109.02637355,-2122.1607644291,-2134.608032953,-1961.749383741 -gdb_99893,CCC(C)(C#N)C1CN1,2.25954,1.27218,1.14305,3.3241,81.97,-0.2542,0.0278,0.282,1237.4304,0.181582,-383.265593,-383.25547,-383.254526,-383.300532,37.008,-1987.4408572191,-1999.7525837991,-2011.607483827,-1846.379344055 -gdb_99894,CCC(C)(C#N)C1CO1,2.21573,1.29707,1.15916,4.1457,78.58,-0.2792,0.034,0.3132,1215.1997,0.168839,-403.146472,-403.136471,-403.135527,-403.181296,36.223,-1924.9622961251,-1936.462026059,-1947.723930082,-1790.566183559 -gdb_99895,CCC(C)(C#N)N1CC1,2.25117,1.32607,1.18122,2.6526,82.89,-0.2539,0.0281,0.2819,1213.1309,0.180752,-383.261144,-383.251073,-383.250128,-383.295792,37.152,-1984.649069678,-1996.9934267261,-2008.847699245,-1843.4049513951 -gdb_99896,CCC(N)(C#N)C1CC1,2.284,1.30099,1.03161,4.0675,82.65,-0.2621,0.0293,0.2914,1273.4421,0.181807,-383.267436,-383.257314,-383.25637,-383.302266,37.582,-1988.597356306,-2000.9097103951,-2012.764610423,-1847.467444661 -gdb_99897,CCC(N)(C#N)C1CN1,2.32001,1.28432,1.14202,3.5371,78.67,-0.2498,0.0209,0.2707,1212.6917,0.170531,-399.30836,-399.298344,-399.2974,-399.343119,36.625,-1865.673363278,-1877.163053068,-1888.424957091,-1730.876272461 -gdb_99898,CCC(N)(C#N)C1CO1,2.27071,1.30713,1.1572,4.5561,75.29,-0.2636,0.0245,0.2881,1191.5753,0.15769,-419.188712,-419.178796,-419.177852,-419.223442,35.889,-1802.864104941,-1813.527992887,-1824.196900905,-1674.786380496 -gdb_99899,CCC(O)(C#C)C1CC1,2.25798,1.32811,1.03044,1.6372,84.31,-0.2585,0.0391,0.2976,1275.4004,0.179332,-387.040493,-387.030229,-387.029285,-387.075252,38.792,-2007.0636911581,-2019.287566478,-2031.142466506,-1866.24941654 -gdb_99900,CCC(O)(C#C)C1CN1,2.28205,1.34348,1.04098,2.3723,80.66,-0.2401,0.026,0.2661,1243.5595,0.168314,-403.084373,-403.074158,-403.073214,-403.119211,37.838,-1885.9946147341,-1897.3600577421,-1908.621961765,-1751.607287294 -gdb_99901,CCC(O)(C#C)C1CO1,2.06289,1.37158,1.11449,2.6026,76.83,-0.2638,0.0261,0.2899,1208.6757,0.155348,-422.962095,-422.951982,-422.951038,-422.997088,37.129,-1821.535007727,-1832.075903909,-1842.744811927,-1693.9825083151 -gdb_99902,CCC(O)(C#N)C1CC1,2.30602,1.3235,1.03766,4.7213,79.14,-0.2912,0.0205,0.3118,1250.5105,0.168819,-403.148334,-403.13829,-403.137345,-403.183111,36.907,-1926.130717883,-1937.60346493,-1948.864741444,-1791.705112394 -gdb_99903,CCC(O)(C#N)C1CN1,2.3323,1.33377,1.04523,4.1889,75.56,-0.2545,0.009,0.2635,1221.3326,0.158016,-419.190248,-419.18044,-419.179496,-419.224838,35.757,-1803.827958765,-1814.559617683,-1825.228525701,-1675.66238306 -gdb_99904,CCC(O)(C#N)C1CO1,2.08497,1.37356,1.12677,1.9139,71.76,-0.2868,0.0084,0.2953,1182.2879,0.144831,-439.068497,-439.058676,-439.057732,-439.103534,35.165,-1739.699049001,-1749.533997558,-1759.609909571,-1618.551533952 -gdb_99905,CNC(C)(C#N)C1CC1,2.26843,1.30738,1.04852,3.2146,82.96,-0.2435,0.0379,0.2814,1264.4059,0.181476,-383.258721,-383.248525,-383.247581,-383.294321,37.405,-1983.128615371,-1995.394533794,-2007.249433822,-1842.4818856561 -gdb_99906,CNC(C)(C#N)C1CN1,2.05496,1.38069,1.14851,2.6805,79.42,-0.2522,0.0271,0.2792,1203.3479,0.170939,-399.300932,-399.291093,-399.290149,-399.335501,36.062,-1861.012226426,-1872.612985309,-1883.874889332,-1726.0959088991 -gdb_99907,CNC(C)(C#N)C1CO1,2.31616,1.3304,1.06298,4.2316,75.72,-0.253,0.0267,0.2797,1212.7207,0.157632,-419.17997,-419.170112,-419.169168,-419.214793,35.558,-1797.378421263,-1808.0787047311,-1818.747612749,-1669.359055155 -gdb_99908,COC(C)(C#C)C1CC1,2.20411,1.34046,1.17557,0.9794,84.3,-0.2565,0.0381,0.2945,1219.9134,0.178888,-387.030481,-387.020165,-387.019221,-387.065345,38.48,-2000.7810710501,-2012.9723159021,-2024.82721593,-1860.0326848771 -gdb_99909,COC(C)(C#C)C1CN1,2.073,1.41079,1.20232,2.4291,81.03,-0.2386,0.0306,0.2693,1183.6115,0.16803,-403.072561,-403.062385,-403.061441,-403.107417,37.394,-1878.5824784261,-1889.972394285,-1901.234298308,-1744.206446148 -gdb_99910,COC(C)(C#C)C1CO1,2.14011,1.37957,1.1766,2.0391,77.39,-0.2559,0.0323,0.2882,1178.9283,0.155124,-422.951383,-422.941317,-422.940373,-422.98625,36.624,-1814.8131313191,-1825.3835204241,-1836.052428442,-1687.181565773 -gdb_99911,COC(C)(C#N)C1CC1,2.25154,1.34087,1.19049,3.1115,79.16,-0.2775,0.0209,0.2984,1193.2773,0.16847,-403.138224,-403.128175,-403.127231,-403.173093,36.542,-1919.786601893,-1931.256211395,-1942.518115418,-1785.4187272321 -gdb_99912,COC(C)(C#N)C1CN1,2.0983,1.41163,1.21164,2.7582,75.92,-0.2549,0.0119,0.2668,1158.7184,0.157737,-419.179185,-419.169356,-419.168412,-419.213864,35.381,-1796.8858266981,-1807.6043079271,-1818.273215945,-1668.776099294 -gdb_99913,COC(C)(C#N)C1CO1,2.16807,1.37884,1.18388,1.8044,72.29,-0.276,0.0135,0.2895,1154.3705,0.144657,-439.057852,-439.04807,-439.047126,-439.092642,34.71,-1733.0192156961,-1742.878637104,-1752.954549117,-1611.716705924 -gdb_99914,NC(CO)(C#N)C1CC1,2.35151,1.28422,1.13452,3.6843,74.95,-0.2552,0.025,0.2803,1187.445,0.158696,-419.191656,-419.181918,-419.180973,-419.226162,35.951,-1804.711491437,-1815.487075985,-1826.155356494,-1676.493204976 -gdb_99915,NC(CO)(C#N)C1CN1,2.34509,1.3273,1.04911,1.1643,72.09,-0.2572,0.0187,0.2759,1187.0592,0.148205,-435.235902,-435.226545,-435.225601,-435.269995,34.572,-1683.872083307,-1693.997568531,-1704.073480544,-1561.772009596 -gdb_99916,NC(CO)(C#N)C1CO1,2.28459,1.36811,1.05908,3.8851,68.41,-0.2714,0.0128,0.2842,1162.4438,0.13523,-455.114239,-455.105039,-455.104095,-455.148225,33.677,-1619.798394335,-1629.133845728,-1638.616761736,-1504.368741294 -gdb_99917,NCC(N)(C#N)C1CC1,2.29697,1.29556,1.03324,4.089,79.03,-0.241,0.0255,0.2665,1246.9068,0.171397,-399.311885,-399.302051,-399.301107,-399.346362,36.891,-1867.885332503,-1879.489228931,-1890.751132954,-1732.911284148 -gdb_99918,NCC(N)(C#N)C1CN1,2.33517,1.289,1.14459,3.296,75.19,-0.2473,0.0153,0.2626,1183.5261,0.160127,-415.352723,-415.342966,-415.342022,-415.387118,35.92,-1744.907373701,-1755.670408069,-1766.339316087,-1616.259243575 -gdb_99919,NCC(N)(C#N)C1CO1,2.15326,1.35129,1.12919,3.8205,71.58,-0.2573,0.022,0.2794,1169.6688,0.147646,-435.232238,-435.222636,-435.221692,-435.266767,34.981,-1681.572890331,-1691.54463585,-1701.620547863,-1559.746410544 -gdb_99920,NCC(O)(C#N)C1CC1,2.3147,1.32542,1.03928,2.8815,75.69,-0.2448,0.0109,0.2557,1222.5082,0.158607,-419.195146,-419.1854,-419.184456,-419.229588,36.135,-1806.901497847,-1817.672062323,-1828.340970341,-1678.64305081 -gdb_99921,NCC(O)(C#N)C1CN1,2.34647,1.36475,1.05574,5.3712,72.01,-0.2522,0.0233,0.2755,1183.4474,0.148119,-435.238289,-435.229008,-435.228064,-435.272375,34.27,-1685.36994729,-1695.543123198,-1705.619035211,-1563.265481016 -gdb_99922,NCC(O)(C#N)C1CO1,2.19255,1.34821,1.12176,3.0469,68.19,-0.2507,0.0036,0.2543,1155.4835,0.134853,-455.111555,-455.102154,-455.10121,-455.145877,34.178,-1618.114160179,-1627.323482263,-1636.806398271,-1502.895350162 -gdb_99923,OCC(O)(C#C)C1CC1,2.35518,1.33374,1.04195,1.6675,77.25,-0.2643,0.0371,0.3014,1215.9514,0.156854,-422.96926,-422.959628,-422.958684,-423.003483,36.615,-1826.0311097121,-1836.873837723,-1847.542745741,-1697.99542837 -gdb_99924,OCC(O)(C#C)C1CN1,2.00237,1.45154,1.14033,1.4293,73.49,-0.2446,0.0215,0.2661,1161.5119,0.14488,-439.003559,-438.993531,-438.992587,-439.038468,36.533,-1698.9498695591,-1708.6549237531,-1718.730835766,-1577.722033358 -gdb_99925,OCC(O)(C#C)C1CO1,2.16049,1.38339,1.13158,3.1322,69.42,-0.2705,0.0268,0.2973,1147.6787,0.132783,-458.886869,-458.87742,-458.876475,-458.921294,34.919,-1637.9967828441,-1647.176612005,-1656.658900504,-1523.20279642 -gdb_99926,OCC(O)(C#N)C1CC1,2.36914,1.33872,1.04739,2.8518,72.1,-0.2841,0.0203,0.3044,1192.4992,0.146442,-439.076607,-439.067277,-439.066333,-439.110749,34.638,-1744.7881469911,-1754.931202467,-1765.00711448,-1623.079011387 -gdb_99927,OCC(O)(C#N)C1CN1,2.40365,1.34584,1.05592,3.4743,68.42,-0.2587,0.012,0.2708,1163.7929,0.135284,-455.11534,-455.10616,-455.105215,-455.149407,33.63,-1620.4892817441,-1629.837283317,-1639.319571816,-1505.110456932 -gdb_99928,OCC(O)(C#N)C1CO1,2.37117,1.3386,1.15399,2.2801,64.52,-0.2896,0.0086,0.2982,1118.3368,0.122224,-474.994453,-474.985284,-474.984339,-475.028696,32.993,-1556.9025397561,-1565.368891184,-1574.258183678,-1448.371720661 -gdb_99929,CC(C)(CO)C#CC#C,3.67785,0.70825,0.68447,1.4537,94.53,-0.2406,-0.0104,0.2302,1701.2616,0.155071,-385.838822,-385.827954,-385.82701,-385.874564,39.346,-1880.855943533,-1890.923697929,-1901.592605947,-1754.0294720341 -gdb_99930,CC(C)(CO)C#CC#N,3.67954,0.70625,0.68294,5.0695,87.05,-0.2821,-0.0371,0.245,1669.0886,0.145003,-401.9398,-401.92933,-401.928386,-401.975417,36.98,-1795.6163759911,-1805.044698716,-1815.120610729,-1675.088839834 -gdb_99931,CC(O)(CO)C#CC#C,3.94199,0.70469,0.68189,1.836,87.51,-0.2481,-0.0262,0.2219,1665.0257,0.131865,-421.767323,-421.757006,-421.756062,-421.802491,37.695,-1699.656444693,-1708.2922235511,-1717.775139559,-1585.584721128 -gdb_99932,CC(O)(CO)C#CC#N,3.84947,0.70877,0.68218,5.8154,79.88,-0.2764,-0.0481,0.2284,1630.3991,0.121782,-437.864109,-437.854279,-437.853335,-437.899082,35.215,-1611.7863594231,-1619.838554911,-1628.728474914,-1503.9696455701 -gdb_99933,CCC(C)(C)C#CC#C,3.47545,0.7105,0.68171,1.2942,102.17,-0.2383,-0.0063,0.232,1765.1709,0.178683,-349.915203,-349.9042,-349.903256,-349.951085,40.531,-2065.1189413111,-2076.8797149891,-2088.734615017,-1925.265382972 -gdb_99934,CCC(C)(C)C#CC#N,3.47013,0.70899,0.68038,5.5208,94.57,-0.2792,-0.0328,0.2464,1732.6243,0.168643,-366.016564,-366.005958,-366.005014,-366.052339,38.16,-1980.1197097161,-1991.2404242141,-2002.502328237,-1846.5763818811 -gdb_99935,CCC(C)(O)C#CC#C,3.70638,0.71079,0.68098,1.0889,94.83,-0.246,-0.0204,0.2255,1723.539,0.154945,-385.842129,-385.831404,-385.830459,-385.877714,39.317,-1882.9311157961,-1893.0886039791,-1903.756884488,-1756.0061253841 -gdb_99936,CCC(C)(O)C#CC#N,3.70366,0.70834,0.67871,4.485,87.31,-0.2853,-0.0465,0.2388,1692.9457,0.144821,-401.942107,-401.931778,-401.930834,-401.977575,36.98,-1797.0640392541,-1806.580840748,-1816.656752761,-1676.443004256 -gdb_99937,CC(C)(C#CC#C)OC,3.66647,0.72844,0.70343,1.859,94.93,-0.2413,-0.0153,0.226,1690.5223,0.154256,-385.826533,-385.815643,-385.814699,-385.862883,39.07,-1873.144485432,-1883.1984346301,-1893.867342648,-1746.6995394051 -gdb_99938,CC(C)(C#CC#N)OC,3.65103,0.72721,0.70188,5.9211,87.23,-0.2722,-0.0421,0.23,1658.5573,0.144161,-401.926859,-401.916354,-401.91541,-401.963091,36.756,-1787.495782022,-1796.9021419321,-1806.978053945,-1667.3541639 -gdb_99939,CC(C)(CO)C#CC=O,3.27246,0.70935,0.67006,2.988,84.24,-0.2634,-0.0579,0.2055,1718.126,0.155015,-423.005087,-422.993975,-422.993031,-423.042532,38.049,-1848.5128746551,-1858.426889346,-1869.095797364,-1722.499027311 -gdb_99940,CC(O)(CO)C#CC=O,3.64781,0.68966,0.67336,1.304,77.71,-0.2733,-0.0718,0.2015,1684.1566,0.131932,-458.932935,-458.922509,-458.921565,-458.969306,36.215,-1666.9036124381,-1675.470365306,-1684.953281314,-1553.330758528 -gdb_99941,CCC(C)(C)C#CC=O,3.49888,0.68278,0.6572,3.992,91.52,-0.2612,-0.0561,0.2052,1804.5514,0.178561,-387.081366,-387.070062,-387.069118,-387.120532,39.216,-2032.7118665151,-2044.2831324751,-2056.138032503,-1894.6630240601 -gdb_99942,CCC(C)(O)C#CC=O,3.48776,0.69113,0.67028,3.1638,84.6,-0.2685,-0.0636,0.2049,1749.6781,0.154762,-423.008183,-422.997191,-422.996247,-423.045292,38.104,-1850.455642519,-1860.44495829,-1871.113866308,-1724.230952151 -gdb_99943,CC(C)(C#CC=O)OC,3.63067,0.70365,0.67913,4.029,84.6,-0.2648,-0.0592,0.2056,1724.4646,0.154343,-422.992998,-422.981957,-422.981013,-423.030416,37.729,-1840.9269183541,-1850.8854861841,-1861.554394202,-1714.896128267 -gdb_99944,CC(C)(CO)C(=O)C#C,2.88123,1.11182,0.97618,1.4665,78.22,-0.2598,-0.0569,0.2029,1270.5565,0.154608,-423.003765,-422.992982,-422.992037,-423.039437,38.689,-1847.6833077571,-1857.803772909,-1868.472053418,-1720.5568869561 -gdb_99945,CC(C)(CO)C(=O)C#N,2.88515,1.1153,0.97977,3.8417,72.95,-0.2851,-0.0843,0.2009,1244.7573,0.143992,-439.104833,-439.094326,-439.093382,-439.140373,36.904,-1762.5002160251,-1771.9046934081,-1781.9806054211,-1641.668338003 -gdb_99946,CC(O)(CO)C(=O)C#C,2.55061,1.17981,1.04393,2.9597,71.83,-0.2587,-0.0614,0.1973,1212.4485,0.131207,-458.931226,-458.920868,-458.919924,-458.967106,37.122,-1665.8311995571,-1674.440623037,-1683.923539045,-1551.950238728 -gdb_99947,CC(O)(CO)C(=O)C#N,2.40083,1.2541,1.05584,4.7795,66.55,-0.2875,-0.0896,0.1979,1174.4603,0.120602,-475.032019,-475.021969,-475.021025,-475.067543,35.296,-1580.4755428501,-1588.389058849,-1597.278978852,-1472.748562784 -gdb_99948,CCC(C)(C)C(=O)C#C,2.83528,1.09344,0.96182,2.6578,85.41,-0.2575,-0.055,0.2025,1336.8677,0.178264,-387.079886,-387.068977,-387.068033,-387.115782,39.832,-2031.7831531951,-2043.6022852101,-2055.457185238,-1891.6823563101 -gdb_99949,CCC(C)(C)C(=O)C#N,2.83744,1.09754,0.96568,3.8127,79.99,-0.2878,-0.082,0.2058,1310.4657,0.167685,-403.181521,-403.170898,-403.169953,-403.217245,38.037,-1946.955859066,-1958.0652784021,-1969.326554916,-1813.1245046001 -gdb_99950,CCC(C)(O)C(=O)C#C,2.33838,1.21429,1.04867,2.6141,78.6,-0.2534,-0.0651,0.1882,1258.7231,0.154229,-423.009438,-422.998652,-422.997708,-423.045507,38.798,-1851.2431663141,-1861.361748939,-1872.030656957,-1724.365866586 -gdb_99951,CCC(C)(O)C(=O)C#N,2.31458,1.23709,1.05181,3.3947,73.26,-0.2793,-0.09,0.1893,1231.6002,0.143608,-439.109764,-439.099233,-439.098289,-439.145921,37.033,-1765.5944629041,-1774.9838800711,-1785.0597920841,-1645.149757935 -gdb_99952,CC(C)(C(=O)C#N)NC,2.09383,1.38777,1.06589,4.6413,77.71,-0.2452,-0.0783,0.1669,1219.9001,0.156351,-419.218211,-419.207675,-419.206731,-419.253992,37.444,-1821.374992932,-1831.6498252981,-1842.318733316,-1693.956780446 -gdb_99953,CC(C)(C(=O)C#C)OC,2.1293,1.41554,1.05004,2.6486,78.84,-0.2602,-0.0591,0.2011,1226.0849,0.153831,-422.994952,-422.984126,-422.983182,-423.032152,38.395,-1842.1530709401,-1852.246553205,-1862.915461223,-1715.9854838911 -gdb_99954,CC(C)(C(=O)C#N)OC,2.12594,1.4351,1.06835,4.7834,73.4,-0.2791,-0.0858,0.1934,1193.6205,0.143033,-439.096403,-439.085749,-439.084805,-439.133119,36.77,-1757.2103151551,-1766.5225487151,-1776.598460728,-1637.1163877171 -gdb_99955,CC(C)(CO)C(=O)C=O,2.64568,1.17133,0.99176,1.558,72.18,-0.249,-0.0948,0.1542,1247.0862,0.154754,-460.177599,-460.166925,-460.16598,-460.213151,37.642,-1820.0898545001,-1830.278090624,-1840.946371133,-1692.632108947 -gdb_99956,CC(O)(CO)C(=O)C=O,2.16558,1.40722,1.07394,2.2025,65.51,-0.2455,-0.0841,0.1615,1160.6998,0.13117,-496.104798,-496.094443,-496.093498,-496.140297,36.234,-1638.0733389421,-1646.6840174401,-1656.1663059391,-1523.697273512 -gdb_99957,CCC(C)(C)C(=O)C=O,2.61264,1.14625,0.97428,1.2603,79.19,-0.2469,-0.0934,0.1535,1316.0974,0.178407,-424.253685,-424.24285,-424.241906,-424.28958,38.793,-2004.1677371231,-2016.0326772951,-2027.887577323,-1863.8102890571 -gdb_99958,CCC(C)(O)C(=O)C=O,2.11626,1.3544,1.06888,2.4847,72.44,-0.244,-0.083,0.161,1225.1475,0.153692,-460.17987,-460.168789,-460.167845,-460.216575,38.201,-1821.5149274391,-1831.4477674,-1842.1166754181,-1694.780699763 -gdb_99959,CC(C)(C(=O)C=O)OC,2.02533,1.49742,1.11649,2.1758,72.53,-0.2441,-0.0848,0.1593,1183.2679,0.153648,-460.168648,-460.157783,-460.156839,-460.204975,37.599,-1814.4730214411,-1824.5414033461,-1835.210311364,-1687.5015953631 -gdb_99960,CC(C)(C)C(C)(C)CO,2.17343,1.16645,1.13287,1.3472,91.01,-0.2619,0.07,0.3319,1348.6618,0.24895,-390.69375,-390.68201,-390.681066,-390.728908,45.806,-2415.9604782291,-2432.5894667291,-2448.002342787,-2235.2836943861 -gdb_99961,CC(C)(C)C(C)(O)CO,2.25397,1.19386,1.15769,2.2494,84.17,-0.2527,0.0615,0.3142,1294.674,0.225261,-426.631141,-426.619569,-426.618624,-426.666623,44.504,-2240.3395343991,-2255.2962114141,-2269.5224679531,-2072.9810015721 -gdb_99962,CC(C)(CO)C(C)(C)O,2.22049,1.18047,1.152,2.5705,84.39,-0.2607,0.0636,0.3243,1297.5653,0.224661,-426.626669,-426.614802,-426.613858,-426.662591,45.013,-2237.5333141511,-2252.304876011,-2266.531760059,-2070.450885284 -gdb_99963,CC(C)(O)C(C)(O)CO,2.29608,1.22769,1.18145,2.1422,77.06,-0.2531,0.057,0.3102,1238.3718,0.202094,-462.568651,-462.557643,-462.556699,-462.603299,42.741,-2064.7932641401,-2078.3261232341,-2091.367015272,-1910.0263269071 -gdb_99964,CCC(C)(C)C(C)(C)C,2.1213,1.15553,1.11605,0.0503,98.05,-0.2893,0.0713,0.3606,1411.8473,0.27251,-354.769362,-354.757493,-354.756549,-354.804625,46.969,-2599.740921586,-2618.0666944221,-2634.66556249,-2406.015088088 -gdb_99965,CCC(C)(C)C(C)(C)O,2.17402,1.16643,1.13506,1.3767,91.32,-0.2597,0.065,0.3247,1360.5243,0.247916,-390.704043,-390.691826,-390.690882,-390.740822,46.381,-2422.4194283661,-2438.7490950731,-2454.161971131,-2242.759836612 -gdb_99966,CCC(C)(O)C(C)(C)C,2.19027,1.17622,1.13153,1.323,91.23,-0.257,0.0648,0.3217,1362.325,0.248389,-390.70484,-390.692907,-390.691963,-390.740806,46.051,-2422.919553039,-2439.4274323021,-2454.84030836,-2242.7497964681 -gdb_99967,CCC(C)(O)C(C)(C)O,2.23126,1.1963,1.1437,0.0877,84.19,-0.2432,0.0602,0.3034,1312.8772,0.224655,-426.636858,-426.62511,-426.624166,-426.672488,45.01,-2243.9270033521,-2258.773238783,-2273.000122831,-2076.661341857 -gdb_99968,CC(C)(C)C(C)(C)OC,2.12989,1.24801,1.19819,1.078,91.75,-0.2458,0.0746,0.3204,1322.3015,0.247779,-390.693679,-390.681581,-390.680637,-390.730477,45.772,-2415.91592509,-2432.320265368,-2447.733141426,-2236.268256007 -gdb_99969,CC(C)(C(C)(C)OC)O,2.17861,1.27463,1.22154,2.2575,84.7,-0.2492,0.0722,0.3214,1268.3649,0.224392,-426.630029,-426.618361,-426.617417,-426.665834,44.361,-2239.6417443911,-2254.538180542,-2268.76506459,-2072.4858969711 -gdb_99970,CC(C#C)C(C)(C)CO,2.61404,1.09594,0.94663,1.7647,87.28,-0.2581,0.0536,0.3117,1361.9351,0.20164,-388.258726,-388.247312,-388.246368,-388.294455,42.561,-2143.6642428411,-2156.9435882991,-2169.984480337,-1990.0876901811 -gdb_99971,CC(C#C)C(C)(O)CO,2.74706,1.12153,0.95847,2.7414,80.33,-0.2528,0.0525,0.3053,1312.4927,0.17821,-424.190245,-424.179184,-424.17824,-424.225821,41.134,-1964.3585661631,-1976.0816893011,-1987.9365893291,-1823.8009427261 -gdb_99972,CC(C#N)C(C)(C)CO,2.6145,1.10512,0.95347,4.9388,81.96,-0.2796,0.0363,0.3159,1331.7703,0.191425,-404.368238,-404.357171,-404.356227,-404.403892,40.443,-2063.7798371051,-2076.3877479331,-2088.835643966,-1916.533595237 -gdb_99973,CC(C#N)C(C)(O)CO,2.75045,1.13148,0.96528,6.067,75.12,-0.2743,0.0369,0.3111,1282.2391,0.16797,-440.299746,-440.289037,-440.288093,-440.335182,39.03,-1884.4672578281,-1895.5220838811,-1906.783987904,-1750.199157098 -gdb_99974,CC(C)(CO)C(N)C#N,2.68035,1.10443,0.96054,3.8225,78.65,-0.2647,0.0277,0.2925,1305.5059,0.1806,-420.413479,-420.402507,-420.401563,-420.448962,40.003,-1943.5648004301,-1955.34314436,-1967.1980443881,-1802.58862849 -gdb_99975,CC(C)(CO)C(O)C#C,2.70655,1.10299,0.96133,0.3784,80.04,-0.2636,0.0305,0.294,1310.8929,0.178001,-424.185144,-424.173931,-424.172987,-424.22064,41.357,-1961.1576427541,-1972.785384524,-1984.640284552,-1820.549818597 -gdb_99976,CC(C)(CO)C(O)C#N,2.70489,1.11089,0.96734,3.8897,74.89,-0.2788,0.0112,0.29,1282.0559,0.167661,-440.291923,-440.281078,-440.280134,-440.327284,39.284,-1879.5582549211,-1890.52773975,-1901.789643773,-1745.243091016 -gdb_99977,CC(N)(CO)C(N)C#N,2.6499,1.1313,0.97362,2.0788,74.91,-0.2511,0.0151,0.2661,1272.4856,0.170231,-436.461795,-436.451346,-436.450402,-436.496657,38.861,-1825.27935393,-1836.496704814,-1847.758608837,-1690.290872868 -gdb_99978,CC(N)(CO)C(O)C#N,2.74674,1.12446,0.98101,4.1327,71.43,-0.2487,0.0123,0.261,1252.9478,0.157095,-456.339538,-456.328928,-456.327984,-456.374575,38.685,-1760.8329246121,-1771.060693803,-1781.729601821,-1632.691821758 -gdb_99979,CC(O)(CO)C(N)C#N,2.21951,1.33727,1.01135,2.7301,71.72,-0.2628,0.0272,0.29,1223.16,0.157493,-456.345744,-456.335301,-456.334357,-456.380621,38.341,-1764.7272454661,-1775.0598086601,-1785.7287166781,-1636.4857411721 -gdb_99980,CC(O)(CO)C(O)C#C,2.81128,1.11571,0.97847,1.5764,73.12,-0.2565,0.0308,0.2873,1264.678,0.154565,-460.115081,-460.104223,-460.103279,-460.150321,39.928,-1780.8592468381,-1790.932021306,-1801.6009293241,-1653.205718477 -gdb_99981,CC(O)(CO)C(O)C#N,2.81228,1.12318,0.9852,5.1996,68.02,-0.2785,0.0113,0.2898,1236.1198,0.144239,-476.221403,-476.210936,-476.209992,-476.256443,37.85,-1698.9730873921,-1708.402037626,-1718.4779496391,-1577.571431198 -gdb_99982,CCC(C)(C)C(C)C#C,2.57542,1.07881,0.93438,0.6069,94.51,-0.2578,0.0543,0.3122,1427.9393,0.22522,-352.335539,-352.323965,-352.323021,-352.37146,43.743,-2328.198324507,-2343.1550015221,-2357.38188557,-2161.6273154751 -gdb_99983,CCC(C)(C)C(C)C#N,2.57397,1.08805,0.94113,4.012,89.08,-0.3079,0.037,0.3449,1397.4371,0.214996,-368.445408,-368.434162,-368.433218,-368.481296,41.647,-2248.537939484,-2262.8112591981,-2276.445147241,-2088.3235966221 -gdb_99984,CCC(C)(C)C(N)C#N,2.64138,1.08761,0.94882,2.8336,85.85,-0.266,0.0294,0.2954,1370.5015,0.20409,-384.490199,-384.479056,-384.478112,-384.525932,41.224,-2128.0405237591,-2141.4892966471,-2154.530188685,-1974.1062909691 -gdb_99985,CCC(C)(C)C(O)C#C,2.66788,1.08644,0.94945,1.2464,87.32,-0.2618,0.032,0.2939,1376.0407,0.201449,-388.261771,-388.250359,-388.249415,-388.29758,42.601,-2145.5750077461,-2158.8556082221,-2171.89650026,-1992.0486558061 -gdb_99986,CCC(C)(C)C(O)C#N,2.6644,1.09446,0.95548,3.3636,82.03,-0.294,0.0131,0.3071,1346.7668,0.191136,-404.368909,-404.357858,-404.356914,-404.404608,40.534,-2064.200895644,-2076.8188466161,-2089.266742649,-1916.9828916811 -gdb_99987,CCC(C)(O)C(C)C#C,2.6433,1.09726,0.95147,1.5792,87.57,-0.2555,0.049,0.3046,1379.0041,0.201329,-388.265807,-388.25439,-388.253446,-388.301598,42.7,-2148.10763407,-2161.3850970011,-2174.425989039,-1994.5699869681 -gdb_99988,CCC(C)(O)C(C)C#N,2.65093,1.10355,0.95701,4.7905,82.3,-0.2807,0.032,0.3127,1350.4784,0.191118,-404.375116,-404.364071,-404.363127,-404.410752,40.572,-2068.0958440071,-2080.7175600331,-2093.165456066,-1920.838306977 -gdb_99989,CCC(C)(O)C(N)C#N,2.18079,1.31584,0.99966,1.9996,78.79,-0.264,0.0249,0.289,1281.9618,0.180628,-420.423257,-420.412486,-420.411542,-420.458564,39.785,-1949.700583432,-1961.605056671,-1973.459956699,-1808.6139699081 -gdb_99990,CCC(C)(O)C(O)C#C,2.74363,1.10142,0.96361,0.1333,80.47,-0.2514,0.031,0.2824,1329.7329,0.177568,-424.190876,-424.17962,-424.178676,-424.226539,41.543,-1964.7545243421,-1976.355283225,-1988.2101832531,-1824.251494188 -gdb_99991,CCC(C)(O)C(O)C#N,2.74565,1.10774,0.96921,3.84,75.3,-0.276,0.0124,0.2884,1301.8434,0.16736,-440.297407,-440.286584,-440.285639,-440.332811,39.395,-1882.9995142771,-1893.982804304,-1905.2440808181,-1748.711333259 -gdb_99992,COC(C)(C)C(C)C#C,2.62779,1.14263,0.98503,1.0819,87.79,-0.2513,0.0552,0.3065,1342.6478,0.200924,-388.256861,-388.245403,-388.244459,-388.292922,42.329,-2142.4939385561,-2155.7456736181,-2168.786565656,-1989.125718884 -gdb_99993,COC(C)(C)C(C)C#N,2.62289,1.15289,0.99203,3.8564,82.45,-0.2656,0.0372,0.3028,1312.8481,0.190658,-404.366107,-404.354976,-404.354032,-404.402129,40.264,-2062.4426154261,-2075.0103656781,-2087.458261711,-1915.42729687 -gdb_99994,COC(C)(C)C(N)C#N,2.11279,1.28068,1.15782,3.5438,79.07,-0.2614,0.0352,0.2966,1234.5245,0.180004,-420.41003,-420.399036,-420.398092,-420.446051,39.669,-1941.4005218891,-1953.1650606211,-1965.019960649,-1800.7619497911 -gdb_99995,COC(C)(C)C(O)C#C,2.14226,1.34838,1.03262,1.6323,80.48,-0.2518,0.0336,0.2854,1267.1979,0.17722,-424.178891,-424.167572,-424.166627,-424.214915,41.183,-1957.2338289771,-1968.795054793,-1980.649327312,-1816.9573295721 -gdb_99996,COC(C)(C)C(O)C#N,2.12813,1.37568,1.04569,4.0383,75.36,-0.2682,0.0146,0.2828,1235.3386,0.166916,-440.286013,-440.27506,-440.274116,-440.321933,39.125,-1875.8496767311,-1886.751390588,-1898.013294611,-1741.885290357 -gdb_99997,CC(C)(CO)C(O)C=O,2.88709,1.03261,0.9354,1.0852,75.03,-0.2623,-0.0407,0.2216,1331.4719,0.178901,-461.368832,-461.358182,-461.357238,-461.404042,39.271,-1939.7476631831,-1951.728065011,-1963.582965039,-1798.70434778 -gdb_99998,CC(C=O)C(C)(C)CO,2.51701,1.04328,0.92206,3.2622,81.94,-0.2432,-0.019,0.2243,1391.4844,0.201511,-425.434666,-425.42317,-425.422226,-425.471307,41.458,-2117.3923235381,-2130.6195857491,-2143.660477787,-1964.1320354141 -gdb_99999,CC(C=O)C(C)(O)CO,2.7271,1.06245,0.92523,4.3756,74.99,-0.2387,-0.0151,0.2236,1339.9412,0.178122,-461.369491,-461.358352,-461.357407,-461.405854,40.042,-1940.1611916141,-1951.8347415411,-1963.68901406,-1799.8413940881 -gdb_100000,CC(O)(CO)C(O)C=O,3.07248,1.04457,0.9541,2.9357,67.89,-0.2647,-0.0342,0.2305,1279.1986,0.155191,-497.302404,-497.291999,-497.291055,-497.337474,37.974,-1761.7302624821,-1772.086671018,-1782.755579036,-1633.714033919 -gdb_100001,CCC(C)(C)C(C)C=O,2.47016,1.02839,0.91314,2.7947,89.09,-0.2415,-0.0178,0.2237,1457.8733,0.225212,-389.510831,-389.499218,-389.498274,-389.547681,42.563,-2301.5197793721,-2316.4513560271,-2330.678240075,-2135.2757025291 -gdb_100002,CCC(C)(C)C(O)C=O,2.82322,1.03024,0.92985,2.2067,82.27,-0.2685,-0.0381,0.2304,1392.1832,0.20221,-425.444327,-425.433379,-425.432435,-425.479968,40.592,-2123.4546879871,-2137.0258251301,-2150.066717168,-1969.5668908631 -gdb_100003,CCC(C)(C)N(C)C=O,2.50531,1.02673,0.97021,4.1364,86.63,-0.2342,0.0339,0.2681,1415.3652,0.21528,-405.578251,-405.567184,-405.56624,-405.614256,41.05,-2195.2222648081,-2209.6072811241,-2223.241169167,-2034.8253168271 -gdb_100004,CCC(C)(O)C(C)C=O,2.49286,1.06191,0.94104,2.9234,82.07,-0.2434,-0.0168,0.2266,1399.247,0.201393,-425.444221,-425.43284,-425.431896,-425.480655,41.453,-2123.3881720331,-2136.687597779,-2149.728489817,-1969.997989546 -gdb_100005,CCC(C)(O)C(O)C=O,2.97088,1.03666,0.94232,2.5645,75.08,-0.2619,-0.0337,0.2282,1345.0624,0.178055,-461.377224,-461.366302,-461.365358,-461.412957,39.741,-1945.0137187111,-1956.8234380911,-1968.6783381191,-1804.298590515 -gdb_100006,CC(C)(CO)N(C)C=O,2.7749,1.02601,0.94092,4.1522,79.72,-0.2372,0.0341,0.2713,1361.7767,0.191654,-441.50118,-441.490212,-441.489268,-441.537103,39.921,-2010.52628582,-2023.19569253,-2035.643588563,-1863.192820201 -gdb_100007,COC(C)(C)C(C)C=O,2.45179,1.15557,0.98119,2.428,82.46,-0.2489,-0.0268,0.2221,1341.9641,0.20079,-425.431843,-425.420337,-425.419393,-425.468851,41.195,-2115.6208656311,-2128.8418527521,-2141.88274479,-1962.5908733101 -gdb_100008,COC(C)(C)C(O)C=O,2.48056,1.19074,0.99992,2.5608,75.28,-0.2581,-0.0335,0.2247,1288.3099,0.177877,-461.366006,-461.355175,-461.354231,-461.401693,39.211,-1937.9743227491,-1949.841145448,-1961.6960454761,-1797.2303291391 -gdb_100009,CC1(CC1)C(C)(C)CO,2.41604,1.18699,1.09988,1.3714,87.91,-0.2624,0.0737,0.3361,1305.0129,0.226453,-389.477193,-389.466163,-389.465219,-389.513263,42.169,-2280.4116316301,-2295.7090460321,-2309.93593008,-2113.678097767 -gdb_100010,CC(C)(CO)C1(C)CO1,2.3805,1.20798,1.13793,1.428,80.54,-0.2579,0.0661,0.324,1255.3852,0.20265,-425.406644,-425.395932,-425.394988,-425.441903,40.473,-2099.80826634,-2113.5274956071,-2126.5683876451,-1945.6807607781 -gdb_100011,CC(C)(CO)C1(CC1)O,2.43189,1.19161,1.12893,2.0289,80.62,-0.2455,0.0629,0.3083,1256.3816,0.203034,-425.40721,-425.396652,-425.395708,-425.441769,40.923,-2100.1634364341,-2113.9793020871,-2127.0201941251,-1945.5966745721 -gdb_100012,CC(O)(CO)C1(C)CC1,2.48874,1.20673,1.115,2.3096,80.71,-0.252,0.0627,0.3147,1256.8358,0.203475,-425.412861,-425.402401,-425.401457,-425.447654,40.516,-2103.7094897931,-2117.5868513281,-2130.627743366,-1949.289565037 -gdb_100013,CC(O)(CO)C1(C)CN1,2.48988,1.23335,1.16071,2.6345,77.45,-0.2331,0.0556,0.2887,1216.5121,0.192246,-441.459311,-441.448962,-441.448018,-441.493794,39.56,-1984.2531114991,-1997.31094628,-2009.758842313,-1836.01603292 -gdb_100014,CC(O)(CO)C1(C)CO1,2.50861,1.24278,1.16276,2.5455,73.58,-0.2547,0.0732,0.3278,1196.1128,0.179843,-461.346185,-461.336214,-461.33527,-461.380341,38.189,-1925.5364668601,-1937.942947299,-1949.797847327,-1783.831756971 -gdb_100015,CC(O)(CO)C1(O)CC1,2.53773,1.21971,1.14549,2.9404,73.69,-0.2487,0.056,0.3047,1204.0669,0.180071,-461.341054,-461.331095,-461.330151,-461.375133,38.773,-1922.3167181811,-1934.730728728,-1946.585628756,-1780.563690099 -gdb_100016,CCC(C)(C)C1(CC1)C,2.31247,1.16888,1.10842,0.1253,95,-0.2604,0.0778,0.3382,1364.4615,0.250222,-353.553108,-353.542086,-353.541142,-353.588275,43.251,-2464.3822102141,-2481.4623776851,-2496.875253743,-2283.9670976241 -gdb_100017,CCC(C)(C)C1(C)CO1,2.3338,1.19546,1.13384,1.6271,87.92,-0.2572,0.0773,0.3346,1313.1049,0.225997,-389.482565,-389.471598,-389.470654,-389.518278,41.728,-2283.7826099781,-2299.1195574471,-2313.346441495,-2116.8250554021 -gdb_100018,CCC(C)(C)C1(CC1)O,2.41127,1.18088,1.11177,1.3419,88.03,-0.2527,0.0732,0.3259,1316.5149,0.22625,-389.482722,-389.471873,-389.470929,-389.51774,42.252,-2283.8811288911,-2299.2921224221,-2313.51900647,-2116.4874555601 -gdb_100019,CCC(C)(O)C1(C)CC1,2.39672,1.18647,1.11796,1.3243,88.07,-0.2561,0.0677,0.3237,1317.5936,0.226398,-389.485031,-389.474183,-389.473239,-389.519995,42.194,-2285.330047172,-2300.741668212,-2314.96855226,-2117.902488355 -gdb_100020,CCC(C)(O)C1(C)CN1,2.42244,1.21341,1.14292,2.8228,84.61,-0.231,0.0603,0.2913,1281.1143,0.215009,-405.533212,-405.522309,-405.521365,-405.568512,41.416,-2166.9598869571,-2181.4478147491,-2195.081702792,-2006.120545131 -gdb_100021,CCC(C)(O)C1(C)CO1,2.45183,1.22352,1.14972,1.7587,80.91,-0.258,0.0776,0.3356,1259.2393,0.2027,-425.42034,-425.409816,-425.408872,-425.45513,40.141,-2108.4026296041,-2122.239830563,-2135.280722601,-1953.980822321 -gdb_100022,CCC(C)(O)C1(O)CC1,2.46619,1.19925,1.1378,0.4373,81.05,-0.253,0.0637,0.3167,1267.0574,0.202754,-425.415448,-425.404814,-425.40387,-425.450326,40.832,-2105.3328555761,-2119.101030545,-2132.141922583,-1950.966269085 -gdb_100023,CC1(CC1)C(C)(C)OC,2.37695,1.25876,1.16014,1.0803,88.6,-0.2456,0.0795,0.3251,1282.3284,0.225658,-389.473697,-389.462585,-389.461641,-389.510106,41.971,-2278.2178601661,-2293.4638188301,-2307.690702878,-2111.697051854 -gdb_100024,COC(C)(C)C1(C)CN1,2.29998,1.37015,1.15915,2.6579,85.03,-0.2308,0.0744,0.3052,1241.9927,0.214774,-405.520981,-405.510085,-405.509141,-405.556549,40.934,-2159.2848243781,-2173.7771447331,-2187.411032776,-1998.6136549641 -gdb_100025,COC(C)(C)C1(C)CO1,2.33072,1.37181,1.16108,2.0921,81.52,-0.2503,0.0762,0.3265,1226.4176,0.201692,-425.401444,-425.3907,-425.389756,-425.436532,40.311,-2096.5452195401,-2110.244368519,-2123.285260557,-1942.310409939 -gdb_100026,CC(C)(C1(CC1)O)OC,2.459,1.27716,1.17953,2.0929,81.66,-0.2388,0.0741,0.3129,1230.2545,0.202371,-425.404901,-425.394334,-425.39339,-425.439804,40.487,-2098.7145181531,-2112.5247362251,-2125.565628263,-1944.3636193871 -gdb_100027,CC(C)(CO)C1CC1O,2.9022,1.04023,0.96317,2.2904,81.75,-0.255,0.0703,0.3253,1350.9517,0.203072,-425.401859,-425.391116,-425.390172,-425.436927,40.607,-2096.8056357751,-2110.505412263,-2123.5463043011,-1942.5582759941 -gdb_100028,CC(O)(CO)C1CC1O,3.02741,1.07885,1.00147,3.9822,74.18,-0.2517,0.0588,0.3105,1280.6011,0.180645,-461.338059,-461.328142,-461.327198,-461.372194,38.404,-1920.4373287261,-1932.8776946511,-1944.7325946791,-1778.719441148 -gdb_100029,CC1CC1C(C)(C)CO,2.40888,1.10532,0.96113,1.4027,88.94,-0.261,0.0713,0.3323,1403.8986,0.226731,-389.476293,-389.465161,-389.464217,-389.512406,41.838,-2279.8468735301,-2295.0802820141,-2309.307166062,-2113.1403225541 -gdb_100030,CC1CC1C(C)(O)CO,2.46306,1.20311,1.0062,2.2379,82.07,-0.2478,0.0602,0.308,1315.1092,0.203459,-425.414075,-425.403483,-425.402539,-425.448959,40.305,-2104.4712857191,-2118.2658160661,-2131.306708104,-1950.1084642821 -gdb_100031,CC1CN1C(C)(C)CO,2.89255,1.05372,0.97528,0.7448,86.14,-0.2146,0.0728,0.2874,1370.9005,0.214491,-405.513404,-405.502429,-405.501485,-405.549024,41.199,-2154.530188685,-2168.9729358291,-2182.606823872,-1993.891649739 -gdb_100032,CC1NC1C(C)(O)CO,3.01647,1.01037,0.94362,3.0047,78.43,-0.2485,0.059,0.3075,1367.2376,0.192432,-441.45446,-441.444023,-441.443079,-441.489577,39.313,-1981.20906534,-1994.2116793291,-2006.659575362,-1833.369827467 -gdb_100033,CC1OC1C(C)(C)CO,2.57647,1.08447,0.96529,2.7786,81.88,-0.2556,0.0678,0.3235,1365.5241,0.202499,-425.404529,-425.393573,-425.392628,-425.440439,40.278,-2098.4810848051,-2112.0472018761,-2125.087466405,-1944.7620876021 -gdb_100034,CC1OC1C(C)(O)CO,2.54517,1.21252,1.0184,1.8447,74.45,-0.2581,0.0703,0.3285,1266.0329,0.179844,-461.34413,-461.334001,-461.333057,-461.37867,38.253,-1924.2469358651,-1936.5542698821,-1948.40916991,-1782.783189432 -gdb_100035,CCC(C)(C)C1CC1C,2.75851,0.98997,0.91794,0.0642,96.11,-0.2594,0.0745,0.3338,1505.6751,0.250279,-353.551982,-353.540674,-353.53973,-353.588351,43.03,-2463.6756350801,-2480.5763349771,-2495.989211035,-2284.014788308 -gdb_100036,CCC(C)(C)C1CC1O,2.84364,1.02694,0.95075,1.4305,88.85,-0.2542,0.072,0.3262,1419.1023,0.226735,-389.478233,-389.467371,-389.466427,-389.513363,41.757,-2281.0642409901,-2296.4670769041,-2310.693960952,-2113.7408486671 -gdb_100037,CCC(C)(C)C1CN1C,2.84761,1.01118,0.93839,1.2243,93.03,-0.2145,0.0733,0.2878,1458.5304,0.23847,-369.582401,-369.571244,-369.5703,-369.618408,42.103,-2334.1596600071,-2350.2659335101,-2365.085813563,-2160.6490289441 -gdb_100038,CCC(C)(C)C1OC1C,2.83513,1.00143,0.93891,1.6235,89.17,-0.2532,0.0752,0.3284,1454.4486,0.226289,-389.481325,-389.470271,-389.469327,-389.517131,41.424,-2283.0044988181,-2298.2868530041,-2312.513737052,-2116.1053025791 -gdb_100039,CCC(C)(O)C1CC1C,2.45976,1.13844,0.97778,1.3971,88.98,-0.2601,0.0636,0.3236,1399.3915,0.226535,-389.48743,-389.476415,-389.47547,-389.52309,41.837,-2286.8354412631,-2302.1422683,-2316.368524839,-2119.8446287101 -gdb_100040,CCC(C)(O)C1CC1O,2.98049,1.06203,0.98633,2.8945,81.61,-0.2482,0.0628,0.311,1350.3318,0.203492,-425.411635,-425.40121,-425.400265,-425.446299,40.23,-2102.9401637591,-2116.839488109,-2129.879752638,-1948.439290342 -gdb_100041,CCC(C)(O)C1CN1C,2.98808,1.03794,0.96803,1.0471,85.99,-0.2197,0.0647,0.2844,1393.1082,0.214661,-405.514241,-405.503315,-405.50237,-405.54972,41.042,-2155.0554137181,-2169.528908803,-2183.162169337,-1994.328396003 -gdb_100042,CCC(C)(O)C1NC1C,2.45336,1.19874,1.00107,2.5738,85.57,-0.2459,0.066,0.3119,1349.4265,0.215819,-405.537613,-405.52708,-405.526136,-405.572475,40.395,-2169.7215540661,-2184.441660188,-2198.075548231,-2008.607363298 -gdb_100043,CCC(C)(O)C1OC1C,2.50197,1.19378,1.00552,1.6537,81.73,-0.2593,0.08,0.3393,1330.3126,0.20286,-425.41984,-425.409291,-425.408347,-425.45485,39.872,-2108.0888751041,-2121.910388338,-2134.9512803761,-1953.8051198011 -gdb_100044,CN1CC1C(C)(C)CO,2.90247,1.02683,0.95356,1.581,85.76,-0.2163,0.0666,0.2829,1386.8507,0.214889,-405.506492,-405.495494,-405.49455,-405.542321,40.918,-2150.192846477,-2164.6211609141,-2178.255048957,-1989.6854569121 -gdb_100045,CN1CC1C(C)(O)CO,3.03947,1.05017,0.98003,1.208,78.67,-0.2283,0.0535,0.2818,1325.086,0.191976,-441.439893,-441.429552,-441.428608,-441.47496,39.001,-1972.068141737,-1985.1309965901,-1997.578892623,-1824.197528414 -gdb_100046,COC(C)(C)C1CC1C,2.17449,1.26492,1.12747,1.2017,89.38,-0.2442,0.0769,0.3211,1314.7576,0.226095,-389.476087,-389.464999,-389.464055,-389.511849,41.587,-2279.7176066761,-2294.978625556,-2309.205509604,-2112.7908000411 -gdb_100047,COC(C)(C)C1CC1O,2.44708,1.2019,1.0385,1.545,82.46,-0.24,0.0774,0.3174,1309.4483,0.202284,-425.394529,-425.38367,-425.382726,-425.430584,40.392,-2092.205994805,-2105.832980249,-2118.873872287,-1938.577986407 -gdb_100048,COC(C)(C)C1CN1C,2.35962,1.26994,1.06164,2.2017,86.26,-0.215,0.0792,0.2942,1304.853,0.214189,-405.501217,-405.490247,-405.489303,-405.537049,40.667,-2146.8827365021,-2161.3286211911,-2174.962509234,-1986.3772294641 -gdb_100049,COC(C)(C)C1NC1C,2.49888,1.14091,1.0037,0.598,86.07,-0.2426,0.0739,0.3165,1366.486,0.214891,-405.515768,-405.504813,-405.503869,-405.551796,40.67,-2156.013619961,-2170.4689172851,-2184.102805328,-1995.6311046871 -gdb_100050,COC(C)(C)C1OC1C,2.30257,1.30412,1.06373,1.7123,82.05,-0.2523,0.0824,0.3346,1284.9386,0.201572,-425.399513,-425.388482,-425.387538,-425.435681,40.183,-2095.3334996611,-2108.852553557,-2121.893445595,-1941.77639978 -gdb_100051,CC(C)(CO)C1CCC1,2.9135,1.01048,0.92311,1.3492,88.51,-0.263,0.0729,0.3358,1427.8056,0.227605,-389.481445,-389.470787,-389.469842,-389.516819,40.285,-2283.0797998981,-2298.610647648,-2312.8369041871,-2115.909519771 -gdb_100052,CC(C)(CO)C1CCO1,2.91228,1.07769,0.97931,1.9473,80.92,-0.2448,0.0657,0.3105,1336.2699,0.204003,-425.407619,-425.397198,-425.396254,-425.442881,38.533,-2100.4200876151,-2114.321922001,-2127.362814039,-1946.29446458 -gdb_100053,CC(C)(CO)C1COC1,2.97757,1.03106,0.9468,2.3746,80.73,-0.2422,0.0652,0.3074,1356.2461,0.203736,-425.399365,-425.388804,-425.38786,-425.43544,38.464,-2095.2406283291,-2109.054611455,-2122.095503493,-1941.6251701111 -gdb_100054,CC(O)(CO)C1CCC1,3.03509,1.04494,0.94296,2.2186,81.26,-0.2543,0.0561,0.3104,1366.125,0.204583,-425.417203,-425.407113,-425.406169,-425.451778,38.597,-2106.434133871,-2120.543673736,-2133.584565774,-1951.877412153 -gdb_100055,CC(O)(CO)C1CCO1,3.08429,1.12208,1.00545,3.0747,74.13,-0.2518,0.0658,0.3176,1270.2473,0.181458,-461.344313,-461.334722,-461.333778,-461.378532,36.17,-1924.3617700121,-1937.006703871,-1948.861603899,-1782.69659319 -gdb_100056,CC(O)(CO)C1COC1,2.97753,1.14358,1.04181,2.4507,73.53,-0.2523,0.0589,0.3112,1240.0496,0.181462,-461.333534,-461.323976,-461.323031,-461.367652,36.246,-1917.5978505011,-1930.263492157,-1942.117764676,-1775.8692952701 -gdb_100057,CCC(C)(C)C1CCC1,2.81715,1.00527,0.9149,0.0744,95.63,-0.2781,0.0766,0.3547,1492.5418,0.251219,-353.557697,-353.546924,-353.54598,-353.593115,41.449,-2467.2618490151,-2484.4982662271,-2499.911142285,-2287.0042411841 -gdb_100058,CCC(C)(C)C1CCO1,2.82959,1.07997,0.97511,1.4649,88.4,-0.2403,0.0765,0.3167,1394.2985,0.227257,-389.483774,-389.473076,-389.472132,-389.519448,39.835,-2284.541268359,-2300.0470157491,-2314.273899797,-2117.5592409321 -gdb_100059,CCC(C)(C)C1COC1,2.87297,1.03115,0.94287,1.9609,87.73,-0.2411,0.0683,0.3094,1415.8462,0.227386,-389.475841,-389.465171,-389.464227,-389.511837,39.624,-2279.5632394621,-2295.0865571041,-2309.313441152,-2112.7832699331 -gdb_100060,CCC(C)(O)C1CCC1,2.96478,1.03529,0.9313,1.3323,88.76,-0.2579,0.0644,0.3223,1432.3251,0.227449,-389.491334,-389.480789,-389.479845,-389.526356,40.336,-2289.285236399,-2304.8869926661,-2319.113876714,-2121.8940731041 -gdb_100061,CCC(C)(O)C1CCO1,2.99294,1.11661,0.99575,1.5884,81.56,-0.2505,0.0743,0.3248,1332.892,0.204265,-425.419155,-425.409015,-425.40807,-425.453911,38.146,-2107.6590314391,-2121.737195854,-2134.7774603831,-1953.21588885 -gdb_100062,CCC(C)(O)C1COC1,3.01422,1.05612,0.95297,2.1977,81,-0.2444,0.056,0.3003,1364.3269,0.20373,-425.408919,-425.398558,-425.397614,-425.44412,38.47,-2101.2358493151,-2115.175334241,-2128.216226279,-1947.071948231 -gdb_100063,CC(C)(C1CCC1)OC,2.48489,1.11967,1.09387,1.1572,89.08,-0.2464,0.0773,0.3237,1350.5157,0.227017,-389.479549,-389.46888,-389.467936,-389.515,40.031,-2281.8900428341,-2297.4139879851,-2311.640872033,-2114.7680809001 -gdb_100064,COC(C)(C)C1CCO1,2.4033,1.25461,1.19158,1.6733,81.66,-0.2374,0.0784,0.3158,1242.2488,0.203141,-425.402517,-425.392016,-425.391072,-425.438205,38.306,-2097.2185366971,-2111.0701703631,-2124.111062401,-1943.360232496 -gdb_100065,CC(C)(C1COC1)OC,2.47088,1.16278,1.11625,3.0975,81.33,-0.2341,0.0676,0.3018,1284.9254,0.20318,-425.397025,-425.386525,-425.385581,-425.432595,38.249,-2093.7722572691,-2107.6245184441,-2120.665410482,-1939.8399070061 -gdb_100066,CC#CCC(C)(C)CO,4.00593,0.69385,0.68634,1.1825,90.82,-0.2406,0.0557,0.2963,1778.7251,0.201635,-388.273656,-388.261717,-388.260773,-388.311846,42.063,-2153.0329522111,-2165.9828554441,-2179.023747482,-2001.0006992001 -gdb_100067,CC#CCC(C)(O)CO,4.23175,0.70235,0.69225,2.0846,83.82,-0.237,0.0539,0.2909,1733.7281,0.178378,-424.203272,-424.191733,-424.190788,-424.241197,40.601,-1972.5331259061,-1983.9562997421,-1995.810572261,-1833.4495211101 -gdb_100068,CCC(C)(C)CC#CC,3.92781,0.68757,0.68054,0.1428,98.22,-0.2404,0.0566,0.297,1853.5777,0.225172,-352.350679,-352.338582,-352.337638,-352.389135,43.277,-2337.6988107671,-2352.3273005751,-2366.554184623,-2172.7185370501 -gdb_100069,CCC(C)(O)CC#CC,4.09735,0.70092,0.68973,1.1558,91.18,-0.2401,0.0496,0.2898,1798.98,0.201409,-388.279576,-388.267666,-388.266722,-388.317671,42.207,-2156.7478054911,-2169.7159064851,-2182.756798523,-2004.6559391251 -gdb_100070,CC#CCC(C)(C)OC,2.6775,0.85878,0.77361,1.0359,90.96,-0.2365,0.0597,0.2962,1653.2271,0.20101,-388.267211,-388.255224,-388.25428,-388.306021,41.833,-2148.988656706,-2161.9084395071,-2174.949331545,-1997.3454592751 -gdb_100071,CC(=N)OC(C)(C)CO,3.04786,0.96476,0.88393,3.2207,79.63,-0.2565,0.037,0.2936,1433.1867,0.190117,-441.494634,-441.483219,-441.482274,-441.531312,40.82,-2006.4186119061,-2018.807522093,-2031.254790617,-1859.558915582 -gdb_100072,CC(=O)CC(C)(C)CO,3.07023,0.91356,0.84817,3.5361,82.21,-0.2389,-0.0122,0.2267,1482.2395,0.201407,-425.449856,-425.43836,-425.437416,-425.486742,41.435,-2126.9241852481,-2140.151447459,-2153.192339497,-1973.817636829 -gdb_100073,CC(=O)CC(C)(O)CO,2.65215,1.00902,0.9441,4.1274,75.21,-0.2508,-0.0338,0.217,1384.4026,0.178937,-461.390535,-461.379988,-461.379043,-461.426213,38.838,-1953.3664910101,-1965.4115262651,-1977.265798784,-1812.616849819 -gdb_100074,CC(=O)NC(C)(C)CO,3.16795,0.92931,0.85976,4.6753,79.61,-0.2373,0.0365,0.2738,1459.0036,0.190322,-441.522369,-441.510659,-441.509714,-441.560787,41.219,-2023.8225740211,-2036.026369053,-2048.473637577,-1878.0547433571 -gdb_100075,CC(=O)OC(C)(C)CO,3.14256,0.97593,0.89904,3.0788,75.54,-0.26,0.0192,0.2792,1399.3736,0.177867,-461.405887,-461.394611,-461.393667,-461.442454,39.832,-1963.0000091781,-1974.587590372,-1986.4424904,-1822.808223488 -gdb_100076,CC(C)(C[NH3+])CC([O-])=O,3.31608,0.89785,0.84637,19.0492,87.41,-0.1478,-0.0425,0.1053,1450.4749,0.192349,-441.435529,-441.425032,-441.424088,-441.470939,39.124,-1969.3296924611,-1982.2946559101,-1994.742551943,-1821.674314725 -gdb_100077,CC(C)(CC(=O)N)CO,3.14234,0.92343,0.85871,4.0715,78.57,-0.2412,0.0297,0.2709,1437.0526,0.191337,-441.52254,-441.511218,-441.510274,-441.559391,40.981,-2023.9298780601,-2036.377146584,-2048.825042617,-1877.1787407931 -gdb_100078,CC(C)(CO)NC(=O)N,3.21563,0.93345,0.86525,3.3165,75.45,-0.2462,0.0529,0.2991,1418.3683,0.180818,-457.584841,-457.574045,-457.573101,-457.620145,40.189,-1914.420144925,-1926.30830293,-1938.1632029581,-1773.075625202 -gdb_100079,CC(C)(CO)OC(=O)N,3.22886,0.98363,0.90766,3.5847,71.82,-0.26,0.058,0.318,1356.981,0.167791,-477.470201,-477.459372,-477.458428,-477.505719,39.335,-1854.7534516601,-1865.732349124,-1876.9942531471,-1720.2807829961 -gdb_100080,CC([NH3+])(CO)CC([O-])=O,2.56843,1.04225,0.98967,5.4705,71.3,-0.2458,0.031,0.2768,1308.9662,0.169854,-477.460305,-477.450375,-477.449431,-477.494913,37.068,-1848.5436225961,-1860.0866506511,-1871.3485546741,-1713.4999207421 -gdb_100081,CC(O)(C[NH3+])CC([O-])=O,3.44239,0.93004,0.8829,7.0646,71.26,-0.2499,0.0262,0.2761,1381.2388,0.169917,-477.462565,-477.452597,-477.451653,-477.497352,37.267,-1849.9617929361,-1861.4809756491,-1872.742879672,-1715.030415193 -gdb_100082,CC(O)(CO)CC(N)=O,3.37705,0.92951,0.87487,4.5183,71.57,-0.2336,0.0373,0.2709,1382.308,0.168677,-477.459267,-477.448754,-477.447809,-477.494673,38.992,-1847.8922682541,-1859.069458562,-1870.330735076,-1713.349318582 -gdb_100083,CCC(C)(C)CC(=O)C,3.12429,0.8677,0.81165,2.4834,89.37,-0.2399,-0.0108,0.2292,1597.6512,0.224674,-389.528083,-389.516295,-389.515351,-389.565693,42.799,-2312.34556464,-2327.1673272201,-2341.394211268,-2146.5783946371 -gdb_100084,CCC(C)(C)CC(=O)N,3.08862,0.90987,0.84692,3.3649,85.72,-0.24,0.0307,0.2707,1511.2465,0.214923,-405.599317,-405.587813,-405.586868,-405.636197,42.204,-2208.4413694021,-2222.5521642851,-2236.185424819,-2048.5934917961 -gdb_100085,CCC(C)(C)NC(=O)C,3.08057,0.92207,0.85119,3.4628,86.71,-0.236,0.037,0.273,1527.5765,0.21425,-405.600949,-405.589259,-405.588314,-405.638774,42.219,-2209.4654640901,-2223.4595422991,-2237.092802833,-2050.2105824891 -gdb_100086,CCC(C)(C)NC(=O)N,3.1509,0.93031,0.86011,3.4501,82.82,-0.242,0.0581,0.3001,1482.7781,0.204159,-421.662334,-421.651249,-421.650305,-421.697949,41.562,-2099.380932711,-2112.8654736121,-2125.90636565,-1945.116630187 -gdb_100087,CCC(C)(C)OC(=O)C,2.28997,1.17463,0.97402,1.878,82.52,-0.2588,0.0195,0.2783,1379.119,0.201599,-425.484458,-425.473086,-425.472142,-425.5211,40.959,-2148.6372516661,-2161.9423249931,-2174.9832170311,-1995.377591051 -gdb_100088,CCC(C)(C)OC(=O)N,2.34855,1.18213,0.98349,2.3012,78.82,-0.2589,0.0579,0.3168,1340.1522,0.191509,-441.548881,-441.537975,-441.53703,-441.584382,40.464,-2040.4590926291,-2053.1674048971,-2065.6146734211,-1892.8608182121 -gdb_100089,CCC(C)([NH3+])CC([O-])=O,2.44443,1.03301,0.98147,6.3316,78.31,-0.2448,0.0308,0.2756,1373.0342,0.193081,-441.534137,-441.523876,-441.522932,-441.569199,38.565,-2031.2070999331,-2044.3201555061,-2056.768051539,-1883.3333490651 -gdb_100090,CCC(C)(O)CC(C)=O,3.09609,0.93002,0.86528,3.3167,82.5,-0.2366,-0.0097,0.2268,1482.2096,0.20148,-425.458293,-425.446945,-425.446001,-425.495096,41.394,-2132.2184786811,-2145.5386122241,-2158.5795042621,-1979.059847015 -gdb_100091,CCC(C)(O)CC(N)=O,3.26056,0.91989,0.86421,4.1655,78.69,-0.2328,0.0376,0.2704,1453.7252,0.191698,-441.533935,-441.522991,-441.522047,-441.569903,40.633,-2031.0803431151,-2043.764810041,-2056.212706074,-1883.7751154011 -gdb_100092,C[NH2+]C(C)(C)CC([O-])=O,3.24549,0.9026,0.84591,14.9986,83.67,-0.1675,-0.0083,0.1592,1463.8617,0.192159,-441.459089,-441.448456,-441.447512,-441.494774,39.269,-1984.1138045011,-1996.9934267261,-2009.4413227591,-1836.6309917401 -gdb_100093,CC(=O)CC(C)(C)OC,2.25726,1.14966,1.03602,2.7372,82.51,-0.234,-0.0057,0.2282,1350.5305,0.200948,-425.447497,-425.436011,-425.435067,-425.484498,41.174,-2125.4438915171,-2138.6774288181,-2151.718320856,-1972.409506633 -gdb_100094,CC(C)(CC(=O)N)OC,2.50687,1.1321,0.96124,4.1578,78.78,-0.2331,0.0378,0.2709,1341.9902,0.191189,-441.521952,-441.510877,-441.509933,-441.558472,40.371,-2023.5609027681,-2036.163166015,-2048.611062048,-1876.602060022 -gdb_100095,CC(C)CC(C)(C)CO,2.40026,0.89368,0.83668,1.3445,92.19,-0.263,0.073,0.336,1621.6675,0.248968,-390.699439,-390.687399,-390.686454,-390.736183,44.962,-2419.53037693,-2435.9711127301,-2451.383361279,-2239.8488223611 -gdb_100096,CC(C)CC(C)(O)CO,3.0325,0.85436,0.80426,2.3616,85.4,-0.2549,0.0604,0.3153,1598.5647,0.225689,-426.635157,-426.623538,-426.622593,-426.671461,43.476,-2242.8596105431,-2257.7867946351,-2272.013051174,-2076.0168901141 -gdb_100097,CC(C)OC(C)(C)CO,2.81671,0.91908,0.85251,0.3384,85.7,-0.241,0.0695,0.3105,1539.9846,0.224057,-426.629373,-426.617316,-426.616372,-426.666625,44.027,-2239.2300984871,-2253.8824336371,-2268.109317685,-2072.98225659 -gdb_100098,CC(O)CC(C)(C)CO,2.45818,0.92721,0.87864,2.2193,85.24,-0.254,0.0635,0.3175,1531.8534,0.225573,-426.628581,-426.61684,-426.615896,-426.665129,43.726,-2238.7331113591,-2253.5837393531,-2267.810623401,-2072.0435031261 -gdb_100099,CC(O)CC(C)(O)CO,3.17812,0.86553,0.82502,3.9206,78.41,-0.2425,0.052,0.2945,1528.6621,0.202659,-462.567209,-462.556058,-462.555113,-462.60345,41.741,-2063.8883961621,-2077.331521469,-2090.371785998,-1910.121080766 -gdb_100100,CCC(C)(C)CC(C)C,2.77153,0.82639,0.77287,0.0914,99.32,-0.2899,0.0726,0.3625,1742.5021,0.272676,-354.775601,-354.763443,-354.762499,-354.81242,46.063,-2603.655950237,-2621.8003729721,-2638.39924104,-2410.906520743 -gdb_100101,CCC(C)(C)CC(C)O,2.91435,0.83809,0.78452,1.3555,92.38,-0.2571,0.0663,0.3234,1673.7462,0.248868,-390.705136,-390.693143,-390.692198,-390.742203,44.995,-2423.105295703,-2439.5755244261,-2454.987772975,-2243.6264265411 -gdb_100102,CCC(C)(C)OC(C)C,2.10915,1.06932,0.95807,1.0287,92.67,-0.2399,0.0739,0.3138,1507.0247,0.24785,-390.707039,-390.694941,-390.693997,-390.744048,45.107,-2424.2994453301,-2440.703785608,-2456.116661666,-2244.7841806461 -gdb_100103,CCC(C)(O)CC(C)C,2.93566,0.84471,0.7935,1.2101,92.54,-0.2558,0.0621,0.3179,1674.0665,0.248673,-390.710189,-390.698163,-390.697218,-390.747012,45.087,-2426.2760986801,-2442.7256196061,-2458.137868155,-2246.644117322 -gdb_100104,CCC(C)(O)CC(C)O,2.55265,0.94593,0.89184,3.2221,85.64,-0.2439,0.056,0.2999,1527.4657,0.225816,-426.641815,-426.630322,-426.629378,-426.677852,43.377,-2247.0375654651,-2262.043815691,-2276.270699739,-2080.027300133 -gdb_100105,CC(C)CC(C)(C)OC,2.38382,1.00748,0.86407,1.2717,92.74,-0.2463,0.075,0.3213,1564.9077,0.248291,-390.697458,-390.685357,-390.684413,-390.734732,44.755,-2418.287281601,-2434.689739352,-2450.10261541,-2238.9383068021 -gdb_100106,COC(C)(C)CC(C)O,2.43051,1.04648,0.89455,3.1318,85.77,-0.2418,0.0684,0.3102,1485.6631,0.225231,-426.630047,-426.618402,-426.617457,-426.66684,43.06,-2239.6530395531,-2254.563908411,-2268.79016495,-2073.1171710251 -gdb_100107,CC(C)(CC1CC1)CO,3.43469,0.81574,0.80405,1.2907,88.87,-0.263,0.0718,0.3348,1594.2416,0.226712,-389.479381,-389.468346,-389.467402,-389.515383,41.32,-2281.784621322,-2297.0788981791,-2311.305782227,-2115.008416847 -gdb_100108,CC(C)(CO)CC1CO1,3.55694,0.83183,0.82315,2.6888,82.08,-0.2626,0.069,0.3316,1523.4196,0.20275,-425.402847,-425.392038,-425.391093,-425.438939,39.562,-2097.4256146671,-2111.0839755611,-2124.1242400901,-1943.820824102 -gdb_100109,CC(C)(CN1CC1)CO,3.5006,0.85342,0.83849,2.1548,86.12,-0.2304,0.0716,0.302,1523.9575,0.215176,-405.513628,-405.502837,-405.501893,-405.549228,40.117,-2154.6707507011,-2169.228959501,-2182.862847544,-1994.0196615751 -gdb_100110,CC(C)(CO)OC1CC1,3.41623,0.89013,0.87926,0.4578,82.4,-0.2361,0.0708,0.3068,1472.9696,0.202227,-425.401546,-425.390716,-425.389772,-425.437751,40.107,-2096.6092254581,-2110.2544086631,-2123.2953007011,-1943.07534341 -gdb_100111,CC(O)(CO)CC1CC1,3.54942,0.84686,0.83841,2.5765,81.53,-0.2562,0.0669,0.3231,1514.4449,0.203871,-425.414254,-425.403799,-425.402854,-425.449532,39.605,-2104.5836098301,-2118.4641089101,-2131.504373439,-1950.468026939 -gdb_100112,CC(O)(CO)CC1CN1,3.79263,0.84111,0.81897,3.7451,78.45,-0.2364,0.0567,0.2931,1501.5634,0.192421,-441.452519,-441.442103,-441.441158,-441.487849,38.792,-1979.9910703711,-1993.006862049,-2005.454130573,-1832.285491915 -gdb_100113,CC(O)(CO)CC1CO1,3.86738,0.84674,0.8255,3.1574,75.03,-0.2557,0.0593,0.315,1473.4952,0.179612,-461.33604,-461.325689,-461.324744,-461.3714,38.075,-1919.1703880551,-1931.338415074,-1943.192687593,-1778.221199002 -gdb_100114,CC(O)(CO)CN1CC1,3.65747,0.87499,0.86559,2.8593,79,-0.238,0.051,0.289,1457.452,0.191983,-441.446078,-441.435871,-441.434927,-441.481219,38.305,-1975.9492849021,-1989.096225961,-2001.544121994,-1828.1251072451 -gdb_100115,CCC(C)(C)CC1CC1,3.32489,0.80757,0.79806,0.0826,96.1,-0.2672,0.0769,0.3441,1667.0003,0.250406,-353.555348,-353.544188,-353.543244,-353.591535,42.443,-2465.787830374,-2482.7814016031,-2498.194277661,-2286.0127769641 -gdb_100116,CCC(C)(C)CC1CO1,3.44703,0.82373,0.81723,1.673,89.24,-0.2619,0.0747,0.3366,1594.6413,0.226399,-389.479114,-389.468134,-389.46719,-389.515583,40.73,-2281.617076419,-2296.9458662711,-2311.172750319,-2115.1339186471 -gdb_100117,CCC(C)(C)CN1CC1,3.40298,0.84434,0.83131,1.0314,93.33,-0.2299,0.0782,0.3081,1595.5664,0.238749,-369.590759,-369.579814,-369.57887,-369.626553,41.315,-2339.4043802291,-2355.6436856401,-2370.463565693,-2165.7600897491 -gdb_100118,CCC(C)(C)OC1CC1,2.33695,1.09748,0.97194,1.0234,89.35,-0.2349,0.0809,0.3158,1429.9797,0.225867,-389.479496,-389.468574,-389.46763,-389.515465,41.27,-2281.856784857,-2297.2219702311,-2311.448854279,-2115.0598725851 -gdb_100119,CCC(C)(O)CC1CC1,3.49375,0.83014,0.82474,1.2109,89.08,-0.2522,0.0625,0.3147,1596.4319,0.226517,-389.486371,-389.47536,-389.474415,-389.522746,41.398,-2286.1709092321,-2301.4802463051,-2315.706502844,-2119.628765614 -gdb_100120,CCC(C)(O)CC1CO1,3.70529,0.83428,0.81722,2.6795,82.26,-0.2587,0.0608,0.3195,1548.1977,0.202779,-425.41105,-425.400411,-425.399467,-425.446584,39.551,-2102.5730709941,-2116.3381084181,-2129.3790004561,-1948.618130407 -gdb_100121,CCC(C)(O)CN1CC1,3.58733,0.86808,0.86024,2.023,86.44,-0.2298,0.061,0.2908,1525.282,0.214799,-405.521411,-405.510625,-405.50968,-405.55708,40.282,-2159.5546532481,-2174.115999593,-2187.749260127,-1998.946862243 -gdb_100122,CC(C)(CC1CC1)OC,2.76105,0.9414,0.89752,1.0495,89.39,-0.246,0.0791,0.3251,1513.0361,0.226167,-389.475648,-389.464622,-389.463677,-389.511835,41.055,-2279.442130225,-2294.7420546631,-2308.968311202,-2112.7820149151 -gdb_100123,COC(C)(C)CC1CO1,2.82164,0.93623,0.89126,2.8718,81.85,-0.2507,0.0709,0.3216,1468.9082,0.202335,-425.398347,-425.38757,-425.386626,-425.434516,39.269,-2094.6018241671,-2108.2802653491,-2121.321157387,-1941.045351795 -gdb_100124,CC(C)(CN1CC1)OC,3.44237,0.88233,0.86889,0.6461,86.6,-0.2326,0.0836,0.3162,1511.198,0.214364,-405.509439,-405.498537,-405.497593,-405.545569,40.021,-2152.0421155001,-2166.530670801,-2180.164558844,-1991.7236061441 -gdb_100125,CCC(C)(C)OC=NC,2.6705,0.86541,0.77806,2.9853,90.84,-0.2406,0.0328,0.2735,1659.0179,0.213389,-405.559528,-405.547976,-405.547031,-405.596257,41.741,-2183.4734138011,-2197.5540882521,-2211.187348786,-2023.530782336 -gdb_100126,CC(C)(CO)OC=NC,3.96607,0.73099,0.71967,2.1781,83.7,-0.2418,0.0328,0.2745,1700.5696,0.189612,-441.48171,-441.470198,-441.469253,-441.518586,40.654,-1998.3086855901,-2010.636727404,-2023.083995928,-1851.573236048 -gdb_100127,CC(C)(CCC#C)CO,3.66607,0.70949,0.69056,1.4129,88.17,-0.2574,0.0602,0.3175,1727.5604,0.201898,-388.260107,-388.248657,-388.247712,-388.296689,41.921,-2144.5308327701,-2157.787587904,-2170.827852433,-1991.4895452871 -gdb_100128,CC(C)(CCC#N)CO,3.69361,0.70768,0.68993,4.0197,83.02,-0.2776,0.04,0.3176,1694.2683,0.191711,-404.36933,-404.358265,-404.357321,-404.405701,39.776,-2064.4650769331,-2077.0742427791,-2089.522138812,-1917.6687590181 -gdb_100129,CC(C)(CO)NCC#N,3.64702,0.7464,0.7233,3.9143,79.92,-0.244,0.0266,0.2706,1620.8906,0.180246,-420.40462,-420.393728,-420.392784,-420.440774,39.168,-1938.0056981991,-1949.8342428491,-1961.6891428771,-1797.450584798 -gdb_100130,CC(C)(CO)OCC#C,3.5664,0.78111,0.75123,0.6911,81.58,-0.2504,0.0387,0.2892,1595.8511,0.177453,-424.176748,-424.165475,-424.16453,-424.213585,40.537,-1955.88907719,-1967.4791684201,-1979.3334409391,-1816.1227426021 -gdb_100131,CC(C)(CO)OCC#N,3.21867,0.90923,0.8541,3.7919,75.5,-0.2788,0.0173,0.2961,1417.5523,0.167312,-440.283949,-440.273179,-440.272234,-440.320024,38.441,-1874.5544981551,-1885.5710461591,-1896.8323226731,-1740.687375676 -gdb_100132,CC(O)(CO)CCC#C,3.98637,0.71855,0.70014,2.729,81.11,-0.2536,0.0565,0.3102,1672.3839,0.178672,-424.193252,-424.18226,-424.181316,-424.229255,40.426,-1966.245485726,-1978.0119069851,-1989.866807013,-1825.955808632 -gdb_100133,CC(O)(CO)CCC#N,4.01726,0.71796,0.70055,5.3971,75.99,-0.2742,0.0425,0.3167,1637.2246,0.168488,-440.302857,-440.29225,-440.291306,-440.338696,38.266,-1886.4194383271,-1897.5382702981,-1908.800174321,-1752.4042237241 -gdb_100134,CCC(C)(C)CCC#C,3.49416,0.70847,0.68582,0.9239,95.52,-0.2558,0.0599,0.3156,1798.881,0.22552,-352.335916,-352.324306,-352.323362,-352.372831,43.094,-2328.4348954,-2343.3689820911,-2357.595866139,-2162.4876303141 -gdb_100135,CCC(C)(C)CCC#N,3.52033,0.70637,0.68497,4.3596,90.31,-0.3072,0.0404,0.3476,1766.1475,0.215318,-368.445246,-368.434013,-368.433069,-368.481975,40.966,-2248.4362830261,-2262.7177603571,-2276.3516484,-2088.749675233 -gdb_100136,CCC(C)(C)NCC#N,3.4721,0.74562,0.71797,4.4847,87.26,-0.2413,0.0282,0.2694,1690.7247,0.203742,-384.481081,-384.469958,-384.469014,-384.517714,40.43,-2122.3188966971,-2135.7802197651,-2148.821111803,-1968.9494220071 -gdb_100137,CCC(C)(C)OCC#C,2.25205,1.10548,0.94374,1.1025,87.33,-0.2559,0.0369,0.2929,1409.4389,0.201188,-388.254598,-388.24335,-388.242406,-388.290834,41.675,-2141.073885689,-2154.4573976411,-2167.498289679,-1987.8154800921 -gdb_100138,CCC(C)(C)OCC#N,2.26467,1.11237,0.95168,3.7711,82.4,-0.279,0.0166,0.2956,1377.0481,0.190936,-404.362096,-404.351228,-404.350284,-404.398102,39.61,-2059.9256768271,-2072.6584619461,-2085.106357979,-1912.9003181271 -gdb_100139,CCC(C)(O)CCC#C,3.78579,0.71691,0.69365,1.3123,88.48,-0.2527,0.0578,0.3105,1742.733,0.20166,-388.268586,-388.257224,-388.25628,-388.305,42.008,-2149.8514815811,-2163.1634575071,-2176.204349545,-1996.7047725861 -gdb_100140,CCC(C)(O)CCC#N,3.8134,0.71619,0.69383,4.0617,83.37,-0.2804,0.0408,0.3212,1708.007,0.19161,-404.377887,-404.366956,-404.366011,-404.414041,39.78,-2069.8346714461,-2082.5279234981,-2094.975192022,-1922.902184078 -gdb_100141,CC(C)(CCC#C)OC,3.01361,0.80533,0.75882,1.932,88.77,-0.2487,0.0622,0.3109,1642.4648,0.201205,-388.256581,-388.245109,-388.244165,-388.29346,41.722,-2142.318236036,-2155.561185972,-2168.60207801,-1989.4633187261 -gdb_100142,CC(C)(CCC#N)OC,3.00492,0.80793,0.75974,5.2898,83.57,-0.2643,0.0432,0.3075,1607.1872,0.191068,-404.366256,-404.355168,-404.354224,-404.402965,39.561,-2062.5361142671,-2075.130847406,-2087.578743439,-1915.9518943941 -gdb_100143,CC(C)(CCC=O)CO,3.69333,0.66715,0.66091,3.0863,83.31,-0.2482,-0.0186,0.2296,1781.0204,0.201709,-425.438021,-425.426561,-425.425616,-425.475314,40.693,-2119.4976162331,-2132.747468768,-2145.787733297,-1966.6464639771 -gdb_100144,CC(C)(CNC=O)CO,3.22814,0.85148,0.802,3.3811,79.59,-0.2503,0.0314,0.2817,1513.58,0.191799,-441.511969,-441.500862,-441.499918,-441.548665,39.765,-2017.2964804211,-2029.87866338,-2042.326559413,-1870.4480792591 -gdb_100145,CC(C)(CO)COC=O,3.89806,0.75027,0.74449,4.919,76.44,-0.2778,0.0088,0.2866,1589.9634,0.178841,-461.383765,-461.372779,-461.371834,-461.420456,38.659,-1949.1182550801,-1960.887813884,-1972.742086403,-1809.004280506 -gdb_100146,CC(C)(CO)OCC=O,3.80175,0.71715,0.70028,3.0682,76.01,-0.2542,-0.0246,0.2296,1668.4635,0.176999,-461.358471,-461.347055,-461.346111,-461.396313,39.533,-1933.2460424341,-1944.7457723681,-1956.6006723961,-1793.8543307191 -gdb_100147,CC(O)(CO)CCC=O,4.07035,0.67525,0.6649,4.4178,76.3,-0.245,-0.0148,0.2302,1728.0787,0.178531,-461.371428,-461.36043,-461.359486,-461.408139,39.179,-1941.3766765471,-1953.1387052431,-1964.9936052711,-1801.275252153 -gdb_100148,CC(O)(CO)CNC=O,3.73146,0.8033,0.77946,4.1822,72.96,-0.2466,0.0362,0.2828,1515.0544,0.168622,-477.446314,-477.435668,-477.434723,-477.482592,38.161,-1839.7641441771,-1850.8578757881,-1862.1191523021,-1705.768382353 -gdb_100149,CC(O)(CO)COC=N,3.58147,0.85236,0.83065,1.6514,73.47,-0.2591,0.0198,0.2789,1460.0592,0.168362,-477.414207,-477.403762,-477.402817,-477.450043,37.795,-1819.6167127141,-1830.836573634,-1842.097850148,-1685.343591912 -gdb_100150,CC(O)(CO)COC=O,3.70535,0.82577,0.80777,2.0241,68.93,-0.2736,0.0028,0.2764,1462.4772,0.155919,-497.317498,-497.307129,-497.306185,-497.35339,36.938,-1771.2018833281,-1781.580882188,-1792.249790206,-1643.701467163 -gdb_100151,CCC(C)(C)CCC=O,3.53315,0.66639,0.6572,2.924,90.61,-0.2471,-0.0177,0.2295,1853.5301,0.225235,-389.51407,-389.502409,-389.501465,-389.551847,41.904,-2303.5522810231,-2318.4537372461,-2332.680621294,-2137.8899050231 -gdb_100152,CCC(C)(C)CNC=O,3.10915,0.85574,0.80374,3.5269,86.67,-0.2498,0.0313,0.2811,1571.3351,0.215318,-405.589019,-405.577746,-405.576802,-405.625839,40.988,-2201.9792817201,-2216.2350311821,-2229.868919225,-2042.0937535741 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-gdb_100157,CCC(C)(O)COC=O,3.70477,0.82248,0.80989,4.5069,76.19,-0.2691,0.017,0.2861,1520.9616,0.178842,-461.392889,-461.381977,-461.381033,-461.429112,38.831,-1954.8436471961,-1966.659641666,-1978.5145416941,-1814.43599841 -gdb_100158,CC(C)(CCC=O)OC,2.97362,0.76501,0.72264,3.6685,83.87,-0.2442,-0.0139,0.2302,1689.3547,0.201219,-425.434823,-425.423417,-425.422473,-425.472136,40.413,-2117.4908424511,-2130.7745804721,-2143.81547251,-1964.6522403751 -gdb_100159,CC(C)(CNC=O)OC,2.93442,0.91466,0.84286,3.9699,80.33,-0.2462,0.0369,0.2831,1486.4445,0.191228,-441.510502,-441.499375,-441.49843,-441.547661,39.453,-2016.375924718,-2028.9455574971,-2041.392826021,-1869.818060223 -gdb_100160,CC(C)(COC=O)OC,3.88217,0.76758,0.76139,3.7079,76.83,-0.2637,0.0063,0.2701,1586.1782,0.178226,-461.379206,-461.368182,-461.367238,-461.41625,38.465,-1946.2574415491,-1958.003155011,-1969.858055039,-1806.3649776521 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-gdb_100185,CCC(O)(C=O)C(C)C,2.00182,1.34773,1.06247,2.7673,81.63,-0.2484,-0.0248,0.2236,1302.5809,0.201094,-425.444599,-425.43308,-425.432136,-425.480988,41.698,-2123.625370435,-2136.838199939,-2149.879091977,-1970.206950043 -gdb_100186,CCC(O)(C=O)C(C)O,2.04217,1.35316,1.08455,3.8018,74.48,-0.25,-0.0258,0.2242,1249.485,0.178036,-461.373464,-461.362479,-461.361535,-461.409138,39.977,-1942.6542848711,-1954.4244711841,-1966.2793712121,-1801.9021336441 -gdb_100187,CN(C)C(C)(CO)C=O,2.02828,1.41546,1.05507,3.1648,78.59,-0.221,-0.0183,0.2027,1255.0196,0.190097,-441.46596,-441.454723,-441.453779,-441.501981,40.406,-1988.42541884,-2000.9260256291,-2013.373921662,-1841.153449103 -gdb_100188,COC(C)(C=O)C(C)C,2.05135,1.36146,1.07757,2.5485,82.44,-0.2378,-0.0258,0.212,1287.4202,0.200968,-425.429295,-425.417886,-425.416942,-425.465527,41.172,-2114.0219726991,-2127.303828193,-2140.344720231,-1960.505033394 -gdb_100189,COC(C)(C=O)C(C)O,1.9985,1.4389,1.05709,2.6314,75.05,-0.24,-0.0254,0.2146,1242.7606,0.177452,-461.35937,-461.348137,-461.347193,-461.395552,40.014,-1933.8101730251,-1945.424737106,-1957.279637134,-1793.37679637 -gdb_100190,CC(CO)(C=O)C1CC1,2.15702,1.30408,1.0665,2.7128,78.32,-0.2412,-0.0178,0.2234,1249.5103,0.179506,-424.213996,-424.203552,-424.202608,-424.250215,37.646,-1979.2625324221,-1991.372828613,-2003.227728641,-1839.108397272 -gdb_100191,CC(CO)(C=O)C1CN1,2.34351,1.26366,1.05378,1.6262,75.59,-0.2435,-0.0243,0.2192,1228.1458,0.16838,-440.254017,-440.243643,-440.242698,-440.290028,36.673,-1855.771898767,-1867.036940335,-1878.298216849,-1721.864615712 -gdb_100192,CC(CO)(C=O)C1CO1,2.10745,1.37835,1.06632,1.931,71.17,-0.2464,-0.0236,0.2228,1199.5089,0.155826,-460.137369,-460.127239,-460.126295,-460.173025,35.808,-1794.8451674301,-1805.37476845,-1816.0436764681,-1667.452682813 -gdb_100193,CC(CO)(C=O)N1CC1,2.19442,1.3876,1.07274,3.6293,75.76,-0.2387,-0.0159,0.2228,1205.9842,0.167582,-440.248424,-440.238208,-440.237264,-440.283815,36.748,-1852.2622409301,-1863.62642892,-1874.888332943,-1717.965902295 -gdb_100194,CCC(C)(C=O)C1CC1,2.33049,1.21078,1.02143,2.5424,85.87,-0.2412,-0.0173,0.2239,1323.6366,0.20336,-388.291921,-388.28145,-388.280505,-388.327414,38.758,-2164.4944040961,-2178.3654905411,-2191.40575507,-2010.769759312 -gdb_100195,CCC(C)(C=O)C1CO1,2.24856,1.2656,1.16155,3.4554,78.68,-0.2519,-0.0283,0.2236,1228.5051,0.179022,-424.213534,-424.203203,-424.202259,-424.249296,37.096,-1978.9726232641,-1991.153827972,-2003.0087280001,-1838.5317165011 -gdb_100196,CCC(C)(C=O)N1CC1,2.28526,1.28161,1.16821,1.7287,83.03,-0.2172,-0.0286,0.1886,1238.5059,0.191069,-404.324774,-404.314382,-404.313437,-404.360393,38.015,-2036.5057859291,-2049.5372653321,-2061.984533856,-1889.2375812461 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-gdb_100213,CCC(C)(CC#N)C#C,2.54747,1.11902,0.95378,4.0758,84.68,-0.2743,0.0274,0.3017,1328.7434,0.167787,-366.003991,-365.993447,-365.992503,-366.03928,38.492,-1972.230039059,-1983.3896591151,-1994.651563138,-1838.3817418501 -gdb_100214,CCC(C)(CC#N)C#N,2.60261,1.11536,0.95986,5.9096,79.56,-0.3262,0.0116,0.3379,1305.8528,0.157464,-382.11012,-382.099889,-382.098945,-382.14532,36.476,-1890.2227703761,-1900.6896204961,-1911.358528514,-1762.6959988331 -gdb_100215,CCC(N)(CC#C)C#N,2.64145,1.13629,0.97151,4.3315,81.24,-0.2621,0.024,0.2861,1298.792,0.156717,-382.048084,-382.037636,-382.036692,-382.083245,38.077,-1851.2946220521,-1861.6253027191,-1872.294210737,-1723.743377658 -gdb_100216,CCC(N)(CC#N)C#C,2.58561,1.14225,0.96306,3.8118,81.31,-0.2565,0.0228,0.2794,1298.0518,0.157009,-382.050186,-382.039782,-382.038838,-382.085357,37.96,-1852.61364597,-1862.9719370331,-1873.640845051,-1725.068676666 -gdb_100217,CCC(N)(CC#N)C#N,2.63445,1.13881,0.97275,5.6616,76.29,-0.2787,0.004,0.2827,1273.9709,0.146335,-398.153631,-398.143527,-398.142583,-398.188656,36.102,-1768.9221431311,-1778.5795066411,-1788.655418654,-1647.66293148 -gdb_100218,CCC(O)(CC#C)C#C,2.35676,1.1812,0.9496,1.3573,83.48,-0.2579,0.0279,0.2858,1312.1816,0.154171,-385.822312,-385.811574,-385.810629,-385.857691,39.499,-1870.4957699431,-1880.645100509,-1891.313381018,-1743.441512677 -gdb_100219,CCC(O)(CC#C)C#N,2.6544,1.16311,0.98408,3.3106,77.78,-0.2846,0.0161,0.3007,1269.9151,0.144163,-401.931563,-401.921353,-401.920409,-401.966567,37.069,-1790.447584358,-1800.039059423,-1810.114971436,-1669.535385184 -gdb_100220,CCC(O)(CC#N)C#C,2.62387,1.14379,0.96272,4.903,77.78,-0.2774,0.0155,0.2928,1284.5065,0.143728,-401.926241,-401.915879,-401.914935,-401.961435,37.38,-1787.1079814601,-1796.604075157,-1806.67998717,-1666.315008996 -gdb_100221,CCC(O)(CC#N)C#N,2.68779,1.14595,0.96961,6.0591,72.76,-0.3159,-0.0041,0.3118,1259.2575,0.133365,-418.03329,-418.023193,-418.022249,-418.06847,35.48,-1705.6780210571,-1714.451224386,-1723.934140394,-1591.253637434 -gdb_100222,CNC(C)(CC#C)C#N,2.62306,1.14707,0.98252,4.2487,81.34,-0.2444,0.0275,0.272,1289.625,0.156364,-382.037729,-382.027277,-382.026333,-382.072892,37.932,-1844.796766357,-1855.1249369881,-1865.793845006,-1717.2467769811 -gdb_100223,CNC(C)(CC#N)C#C,2.57107,1.15232,0.97796,3.9979,81.38,-0.2404,0.026,0.2664,1286.7262,0.15634,-382.038303,-382.027846,-382.026902,-382.073578,37.883,-1845.156956523,-1855.4819896091,-1866.150897627,-1717.677248155 -gdb_100224,CNC(C)(CC#N)C#N,2.62464,1.149,0.98439,6.0519,76.34,-0.2592,0.0095,0.2687,1264.012,0.145939,-398.143411,-398.13326,-398.132316,-398.178557,35.955,-1762.5090011511,-1772.1368717381,-1782.212783751,-1641.3257180891 -gdb_100225,COC(C)(CC#C)C#C,2.47131,1.19531,1.05275,1.0592,83.47,-0.2561,0.0314,0.2875,1246.7606,0.153885,-385.810867,-385.800178,-385.799233,-385.846195,39.062,-1863.313929438,-1873.494007945,-1884.162288454,-1736.227669213 -gdb_100226,COC(C)(CC#C)C#N,2.04889,1.27319,1.19047,3.2797,77.68,-0.2682,0.0167,0.2849,1203.6724,0.143361,-401.916042,-401.905586,-401.904642,-401.951446,37.147,-1780.7080171691,-1790.1451250201,-1800.221037033,-1660.046821595 -gdb_100227,COC(C)(CC#N)C#C,2.00617,1.28819,1.18905,4.7031,77.78,-0.2751,0.0185,0.2936,1200.1802,0.143501,-401.917904,-401.907493,-401.906549,-401.95334,37.006,-1781.8764389271,-1791.341784683,-1801.417696696,-1661.2353236411 -gdb_100228,COC(C)(CC#N)C#N,2.0386,1.28545,1.1966,5.902,72.84,-0.2977,0.0001,0.2977,1177.4884,0.133091,-418.022034,-418.011933,-418.010989,-418.057303,35.094,-1698.6147797531,-1707.3854730461,-1716.868389054,-1584.246244431 -gdb_100229,NC(CO)(CC#C)C#N,2.64909,1.15437,0.98317,4.9523,74,-0.2722,0.0179,0.2901,1238.6882,0.133835,-417.970795,-417.960872,-417.959928,-418.005471,36.132,-1666.4618461021,-1675.344235997,-1684.827152005,-1551.721197943 -gdb_100230,NC(CO)(CC#N)C#C,2.63677,1.15408,0.97133,3.402,74.2,-0.2595,0.0207,0.2802,1238.6698,0.134037,-417.974691,-417.964768,-417.963824,-418.009403,36.198,-1668.906621166,-1677.789011061,-1687.271927069,-1554.188563331 -gdb_100231,NC(CO)(CC#N)C#N,2.70585,1.13315,0.96684,5.7901,69.23,-0.2768,0.0032,0.2801,1228.4598,0.123119,-434.073624,-434.063853,-434.062909,-434.108451,34.548,-1582.383797719,-1590.472388729,-1599.362308732,-1474.115277386 -gdb_100232,NCC(N)(CC#C)C#N,2.65693,1.13774,0.9726,3.8062,77.85,-0.2478,0.0212,0.269,1269.5452,0.146261,-398.092835,-398.082601,-398.081657,-398.127753,37.396,-1730.772105967,-1740.3478933071,-1750.42380532,-1609.445750853 -gdb_100233,NCC(N)(CC#N)C#N,2.6931,1.13548,0.96742,7.5258,72.86,-0.2683,0.0101,0.2785,1250.1823,0.135754,-414.194877,-414.18492,-414.183976,-414.229763,35.478,-1646.200208001,-1655.060635081,-1664.543551089,-1531.231146566 -gdb_100234,NCC(O)(CC#C)C#N,2.66512,1.16385,0.98396,3.0378,74.44,-0.2506,0.0131,0.2638,1242.3079,0.133624,-417.975563,-417.965531,-417.964587,-418.010401,36.456,-1669.4538090141,-1678.267800428,-1687.750716436,-1554.814817313 -gdb_100235,NCC(O)(CC#N)C#N,2.70614,1.16069,0.97464,7.6276,69.32,-0.2889,0.0075,0.2964,1225.3124,0.123514,-434.0804,-434.070855,-434.069911,-434.11502,34.008,-1586.635798703,-1594.866206747,-1603.75612675,-1478.237384007 -gdb_100236,OCC(O)(CC#C)C#C,2.5035,1.22817,1.00378,2.0655,76.4,-0.252,0.021,0.273,1218.3497,0.130808,-421.743531,-421.733023,-421.732079,-421.77914,37.989,-1684.7267505651,-1693.242675204,-1702.725591212,-1570.931758469 -gdb_100237,OCC(O)(CC#C)C#N,2.72993,1.15736,0.97567,2.8326,70.41,-0.2734,0.0139,0.2873,1226.6033,0.121105,-437.851897,-437.842122,-437.841178,-437.886632,35.316,-1604.1232195151,-1612.209927998,-1621.099848001,-1496.15715852 -gdb_100238,OCC(O)(CC#N)C#C,2.40988,1.22221,1.04524,3.9825,71.08,-0.2822,0.011,0.2933,1186.7423,0.120302,-437.850419,-437.840166,-437.839222,-437.885698,36.205,-1603.1957612131,-1610.9825203941,-1619.872440397,-1495.571065114 -gdb_100239,OCC(O)(CC#N)C#N,2.72694,1.15856,0.97514,5.6806,65.67,-0.3112,-0.0027,0.3085,1203.0138,0.110756,-453.956917,-453.947497,-453.946553,-453.991479,33.296,-1521.4200433511,-1528.840337276,-1537.137261274,-1419.7227972661 -gdb_100240,CC(CO)(CC#C)C=O,2.84155,1.06571,0.94677,2.552,77.35,-0.2553,-0.0374,0.2179,1300.089,0.155428,-423.00114,-422.990883,-422.989938,-423.036174,37.381,-1846.0360966321,-1856.486631518,-1867.154912027,-1718.509325089 -gdb_100241,CC(CO)(CC#N)C=O,2.84288,1.07261,0.95197,2.1175,72.36,-0.2712,-0.0517,0.2195,1269.5095,0.145093,-439.107907,-439.097997,-439.097053,-439.142827,35.341,-1764.4291786911,-1774.208278947,-1784.28419096,-1643.208245089 -gdb_100242,CCC(C)(CC#C)C=O,2.6643,1.07473,0.94121,2.2755,84.49,-0.2448,-0.0237,0.2211,1357.624,0.178032,-387.074087,-387.063194,-387.062249,-387.109979,39.459,-2028.1442285041,-2039.9734006631,-2051.827673182,-1888.0409215831 -gdb_100243,CCC(C)(CC#N)C=O,2.60931,1.11412,0.96507,5.3196,79.19,-0.2644,-0.0395,0.2248,1313.7844,0.167746,-403.181519,-403.170937,-403.169992,-403.217578,37.349,-1946.954604048,-1958.0897512531,-1969.351027767,-1813.3334650971 -gdb_100244,CCC(O)(CC#C)C=O,2.06514,1.31203,1.0065,1.5747,77.74,-0.2463,-0.0304,0.2159,1268.7206,0.154593,-423.004739,-422.994242,-422.993297,-423.040424,37.914,-1848.294501523,-1858.594434249,-1869.262714758,-1721.176238339 -gdb_100245,CCC(O)(CC#N)C=O,2.06467,1.28798,0.99861,5.4884,72.55,-0.2701,-0.0432,0.2269,1258.0662,0.143744,-439.107709,-439.097301,-439.096356,-439.143625,36.359,-1764.3049319091,-1773.771532683,-1783.846817187,-1643.708997271 -gdb_100246,CNC(C)(CC#N)C=O,2.5643,1.15012,0.98033,5.3185,76.24,-0.2489,-0.039,0.2099,1276.3738,0.156216,-419.217698,-419.207174,-419.20623,-419.25385,36.831,-1821.053080815,-1831.3354432891,-1842.004351307,-1693.867674168 -gdb_100247,COC(C)(CC#C)C=O,2.00437,1.29508,1.09294,1.7479,77.44,-0.2425,-0.0336,0.2089,1243.4597,0.153617,-422.988667,-422.977868,-422.976924,-423.024921,38.058,-1838.2091768751,-1848.319601883,-1858.988509901,-1711.447966312 -gdb_100248,COC(C)(CC#N)C=O,2.00989,1.30312,1.09883,4.1582,72.53,-0.2589,-0.0492,0.2097,1215.4177,0.143381,-439.096201,-439.085763,-439.084819,-439.132302,35.981,-1757.0835583371,-1766.531333841,-1776.607245854,-1636.6037128641 -gdb_100249,OCC(O)(CC#C)C=O,2.93134,1.09882,0.96038,1.4454,70.31,-0.2498,-0.0426,0.2072,1250.405,0.132266,-458.928277,-458.918505,-458.917561,-458.962969,35.617,-1663.9806755161,-1672.95781927,-1682.440735278,-1549.354233995 -gdb_100250,OCC(O)(CC#N)C=O,2.93613,1.10587,0.96489,3.4304,65.45,-0.2669,-0.0572,0.2097,1220.4609,0.121903,-475.034915,-475.025492,-475.024548,-475.06946,33.588,-1582.2928089141,-1590.599773056,-1599.489693059,-1473.951497537 -gdb_100251,CC#CC(C)(CO)CO,2.27433,0.96313,0.87095,2.3747,83.61,-0.245,0.0452,0.2902,1496.2149,0.179344,-424.199553,-424.188069,-424.187125,-424.237746,40.161,-1970.1994199351,-1981.6571067661,-1993.512006794,-1831.2839875511 -gdb_100252,CC#CC(CO)(CO)O,2.28663,0.98539,0.85955,1.8161,76.54,-0.2418,0.0327,0.2745,1460.1291,0.155783,-460.125716,-460.114685,-460.113741,-460.162935,38.782,-1787.5328050531,-1797.497020464,-1808.1659284821,-1661.121117003 -gdb_100253,CCC(C)(CC)C#CC,2.10251,0.95444,0.84745,0.2113,98.03,-0.2395,0.0652,0.3047,1618.398,0.225411,-352.348497,-352.336297,-352.335353,-352.386977,43.39,-2336.3295861291,-2350.8934425101,-2365.120326558,-2171.3643726281 -gdb_100254,CCC(C)(CO)C#CC,2.17231,0.96407,0.85255,1.4461,90.81,-0.2422,0.0568,0.299,1556.1005,0.201921,-388.272545,-388.260494,-388.25955,-388.311064,42.147,-2152.335789712,-2165.2154119371,-2178.256303975,-2000.509987162 -gdb_100255,CCC(C)(OC)C#CC,2.17921,0.99682,0.87726,0.932,91.22,-0.2398,0.0528,0.2925,1542.7074,0.201135,-388.262509,-388.250499,-388.249555,-388.300809,41.894,-2146.0381093881,-2158.943459482,-2171.98435152,-1994.0748823671 -gdb_100256,CCC(CC)(C#CC)O,2.04669,1.01843,0.80763,1.808,91.18,-0.2472,0.0444,0.2916,1595.0124,0.201707,-388.277977,-388.266005,-388.265061,-388.315928,42.257,-2155.7444186001,-2168.673614036,-2181.714506074,-2003.562190938 -gdb_100257,CCC(O)(CO)C#CC,2.09793,1.01592,0.80828,2.8444,83.7,-0.2464,0.0334,0.2798,1540.3805,0.178566,-424.203776,-424.192117,-424.191173,-424.242636,40.643,-1972.8493904421,-1984.197263198,-1996.052163226,-1834.352506561 -gdb_100258,COC(C)(CO)C#CC,2.36947,0.97126,0.87576,2.6611,84.02,-0.246,0.0359,0.2819,1488.5009,0.178255,-424.191518,-424.179938,-424.178994,-424.229623,40.161,-1965.15738512,-1976.5548310871,-1988.409731115,-1826.186731944 -gdb_100259,CC(=O)C(C)(CO)CO,1.84297,1.40366,1.18879,2.7707,73.92,-0.2392,-0.0078,0.2314,1208.3786,0.178255,-461.371631,-461.360306,-461.359362,-461.408262,40.222,-1941.5040608741,-1953.0608941271,-1964.915794155,-1801.35243576 -gdb_100260,CC(=O)C(CO)(CO)O,2.05171,1.46757,1.0941,0.7443,67.57,-0.2443,-0.029,0.2153,1174.5085,0.156473,-497.309685,-497.29952,-497.298576,-497.344693,37.314,-1766.2991555111,-1776.806166207,-1787.475074225,-1638.2440213901 -gdb_100261,CC(C[NH3+])(CO)C([O-])=O,2.18569,1.4229,1.07709,6.2429,70.82,-0.2554,0.0173,0.2727,1189.1622,0.170961,-477.459333,-477.449726,-477.448782,-477.493363,36.174,-1847.9336838481,-1859.6793973101,-1870.9413013331,-1712.5272817921 -gdb_100262,CC(CO)(CO)C(=O)N,2.05105,1.39741,1.13175,2.2486,70.64,-0.2406,0.0261,0.2666,1181.7157,0.169745,-477.451439,-477.441122,-477.440178,-477.486527,38.351,-1842.9801278021,-1854.280309874,-1865.542213897,-1708.2376302681 -gdb_100263,CCC(C)(CC)C(=O)C,1.90617,1.25352,1.14139,2.4642,88.37,-0.2355,-0.008,0.2275,1340.7909,0.225393,-389.524178,-389.512513,-389.511569,-389.560911,42.712,-2309.8951419951,-2324.7940881821,-2339.02097223,-2143.577646599 -gdb_100264,CCC(C)(CC)C(=O)N,1.9086,1.28729,1.15467,3.246,84.71,-0.2384,0.0343,0.2727,1302.2141,0.214754,-405.596656,-405.584971,-405.584027,-405.634002,42.539,-2206.7715679531,-2220.7687837071,-2234.40267175,-2047.2161095411 -gdb_100265,CCC(C)(C[NH3+])C([O-])=O,2.10664,1.38798,1.05251,5.9613,77.95,-0.2436,0.0318,0.2754,1260.1295,0.193646,-441.528125,-441.517844,-441.5169,-441.562882,38.536,-2027.4345158251,-2040.5350212181,-2052.982917251,-1879.3693747121 -gdb_100266,CCC(C)(CO)C(C)=O,1.93364,1.27975,1.16231,1.3527,81.33,-0.2379,-0.0097,0.2281,1278.4494,0.201912,-425.448944,-425.437389,-425.436444,-425.485949,41.468,-2126.3518970401,-2139.5421362201,-2152.582400749,-1973.3200221921 -gdb_100267,CCC(C)(CO)C(N)=O,1.9377,1.32043,1.1712,2.0417,77.72,-0.2406,0.0342,0.2748,1240.4449,0.191305,-441.521817,-441.510251,-441.509307,-441.558843,41.322,-2023.4761890531,-2035.770345381,-2048.218241414,-1876.8348658611 -gdb_100268,CCC(C)([NH2+]C)C([O-])=O,1.85257,1.43646,1.12875,4.7401,77.95,-0.2455,0.0208,0.2663,1250.8674,0.192799,-441.520429,-441.50987,-441.508926,-441.555646,38.833,-2022.6052065611,-2035.5312644521,-2047.979160485,-1874.8287195881 -gdb_100269,CCC(C)(OC)C(C)=O,1.84958,1.38266,1.22022,2.5949,81.7,-0.239,-0.0105,0.2285,1254.5252,0.201017,-425.445893,-425.434344,-425.4334,-425.482701,41.306,-2124.4373670811,-2137.631371315,-2150.6722633531,-1971.28187296 -gdb_100270,CCC(C)(OC)C(N)=O,1.90637,1.3899,1.23786,3.1846,78.14,-0.2386,0.0382,0.2768,1219.0937,0.191109,-441.521764,-441.510475,-441.509531,-441.55818,40.712,-2023.4429310761,-2035.910907397,-2048.35880343,-1876.418827394 -gdb_100271,CCC([NH3+])(CC)C([O-])=O,1.92407,1.39664,1.16894,4.8054,77.52,-0.2467,0.0232,0.2698,1240.6206,0.192821,-441.53236,-441.521706,-441.520762,-441.567862,39.154,-2030.0920164401,-2042.9584609761,-2055.4063570091,-1882.4943695321 -gdb_100272,CCC(N)(C[NH3+])C([O-])=O,2.14903,1.42187,1.05923,5.5473,74.73,-0.2464,0.0258,0.2722,1229.5616,0.182653,-457.576037,-457.565934,-457.56499,-457.611225,37.754,-1908.895555689,-1921.2185774311,-1933.073477459,-1767.478244922 -gdb_100273,CCC([NH3+])(CO)C([O-])=O,1.96873,1.42949,1.18147,3.8225,70.27,-0.2535,0.014,0.2675,1180.5661,0.170122,-477.459755,-477.449626,-477.448682,-477.494827,37.2,-1848.1984926461,-1859.6166464101,-1870.8785504331,-1713.4459549681 -gdb_100274,CCC(CC)(C(=O)C)O,1.83446,1.334,1.11925,2.1935,81.67,-0.2318,-0.0132,0.2186,1309.5689,0.201274,-425.456666,-425.445095,-425.444151,-425.493332,41.767,-2131.1975215381,-2144.377720574,-2157.418612612,-1977.952921139 -gdb_100275,CCC(CC)(C(=O)N)O,1.88369,1.35383,1.12962,2.6352,78.09,-0.2324,0.0333,0.2657,1271.4228,0.191852,-441.532542,-441.521509,-441.520565,-441.568266,40.732,-2030.2062230781,-2042.834841703,-2055.282737736,-1882.747883168 -gdb_100276,CCC(O)(C[NH3+])C([O-])=O,2.1582,1.44538,1.06574,4.8072,71.13,-0.2439,0.0171,0.261,1207.9879,0.169936,-477.458766,-477.448756,-477.447812,-477.49364,37.159,-1847.5778862451,-1859.0707135801,-1870.332617603,-1712.7011017851 -gdb_100277,CCC(O)(CO)C(C)=O,1.83596,1.37736,1.13786,2.6764,74.74,-0.2393,-0.0131,0.2262,1247.0845,0.178325,-461.382959,-461.371831,-461.370887,-461.419181,40.013,-1948.6124828261,-1960.292935352,-1972.14783538,-1808.2042065311 -gdb_100278,CCC(O)(CO)C(N)=O,1.86819,1.39984,1.15442,3.0641,71.06,-0.2385,0.0336,0.2721,1209.3378,0.168537,-477.459183,-477.448407,-477.447463,-477.494898,39.303,-1847.8395574981,-1858.851712939,-1870.113616962,-1713.490508107 -gdb_100279,C[NH2+]C(C)(CO)C([O-])=O,1.92875,1.52198,1.06195,4.7676,70.96,-0.2469,0.0076,0.2545,1209.1714,0.170175,-477.449496,-477.439643,-477.438699,-477.48393,36.534,-1841.7608778151,-1853.352224063,-1864.6141280861,-1706.607989395 -gdb_100280,COC(C)(C[NH3+])C([O-])=O,1.79682,1.58323,1.29583,4.973,71.31,-0.2407,0.0194,0.2601,1140.8602,0.169354,-477.448946,-477.438773,-477.437829,-477.48403,36.963,-1841.4157478651,-1852.8062912331,-1864.068195256,-1706.670740295 -gdb_100281,COC(C)(CO)C(C)=O,2.08708,1.32726,1.18516,2.7371,74.35,-0.2418,-0.0272,0.2146,1208.5742,0.177928,-461.367343,-461.356161,-461.355217,-461.403503,39.786,-1938.8133022821,-1950.459869322,-1962.31476935,-1798.3661204291 -gdb_100282,COC(C)(CO)C(N)=O,2.08534,1.40189,1.16623,3.9711,70.85,-0.2425,0.0214,0.2639,1174.0277,0.16797,-477.442661,-477.43183,-477.430886,-477.478138,39.262,-1837.4718538001,-1848.449496246,-1859.711400269,-1702.973457267 -gdb_100283,C(C(CO)(C(=O)N)O)O,2.19902,1.4969,1.08242,2.1952,64.16,-0.2478,0.0124,0.2602,1138.2696,0.147361,-513.388471,-513.379099,-513.378155,-513.422329,35.546,-1667.133908241,-1677.249353321,-1687.325265334,-1544.734512737 -gdb_100284,[NH3+]C(CO)(CO)C([O-])=O,1.97582,1.45149,1.18504,2.7057,63.14,-0.2557,0.0061,0.2618,1131.0643,0.146473,-513.381729,-513.371733,-513.370789,-513.41743,35.876,-1662.903242563,-1672.627122027,-1682.7030340401,-1541.660346146 -gdb_100285,NC(C[NH3+])(CO)C([O-])=O,2.21866,1.45852,1.08969,5.0483,67.52,-0.2414,0.0128,0.2542,1157.2067,0.16061,-493.50733,-493.498002,-493.497058,-493.541019,35.329,-1729.4480619771,-1740.479670197,-1751.1485782151,-1600.205053319 -gdb_100286,[NH3+]CC(O)(CO)C([O-])=O,2.25209,1.49098,1.09552,5.0572,64.01,-0.2506,0.0093,0.2598,1133.5425,0.147913,-513.391151,-513.382107,-513.381162,-513.424664,34.212,-1668.8156323611,-1679.1369003931,-1689.2121848971,-1546.1997462521 -gdb_100287,CC(C)C(C)(CO)CO,1.79285,1.30663,1.11732,2.1387,84.29,-0.2619,0.0601,0.3221,1320.5479,0.22657,-426.619158,-426.607699,-426.606755,-426.654708,43.322,-2232.8200940521,-2247.8476795841,-2262.0745636321,-2065.5042318371 -gdb_100288,CC(C)C(CO)(CO)O,1.79146,1.40266,1.09064,1.0801,76.91,-0.2551,0.0473,0.3024,1276.6335,0.202989,-462.555552,-462.544267,-462.543323,-462.591942,41.759,-2056.5735237491,-2069.93256285,-2082.973454888,-1902.899707194 -gdb_100289,CC(O)C(C)(CO)CO,1.90019,1.32053,1.13258,3.4915,77.14,-0.2465,0.0512,0.2978,1260.7855,0.202957,-462.552837,-462.541605,-462.540661,-462.588381,41.951,-2054.8698368141,-2068.262133892,-2081.30302593,-1900.6651476451 -gdb_100290,CC(O)C(O)(CO)CO,1.84972,1.39711,1.10952,1.1897,69.93,-0.2481,0.0486,0.2968,1227.9873,0.179691,-498.486795,-498.475926,-498.474982,-498.522195,40.463,-1877.0946545871,-1888.9370044351,-1900.7919044631,-1735.9145422221 -gdb_100291,CCC(C)(CC)C(C)C,1.54979,1.35329,1.04149,0.0394,98.44,-0.2879,0.0774,0.3653,1469.5587,0.272793,-354.771137,-354.758887,-354.757943,-354.80798,46.306,-2600.8547500611,-2618.9414419681,-2635.540310036,-2408.120380783 -gdb_100292,CCC(C)(CC)C(C)O,1.5853,1.39449,1.07262,1.3529,91.7,-0.2611,0.0698,0.3309,1404.5153,0.249325,-390.701251,-390.689284,-390.68834,-390.737479,45.068,-2420.6674232381,-2437.1539671951,-2452.566843253,-2240.6620740251 -gdb_100293,CCC(C)(CO)C(C)C,1.82227,1.32237,1.01431,1.2593,91.51,-0.2639,0.0691,0.3331,1406.5651,0.249605,-390.695981,-390.684068,-390.683124,-390.732279,44.881,-2417.3604508081,-2433.8808802511,-2449.293756309,-2237.3990272251 -gdb_100294,CCC(C)(CO)C(C)O,1.6084,1.41351,1.0782,1.9993,84.33,-0.2502,0.0655,0.3157,1347.8187,0.225949,-426.625422,-426.613686,-426.612742,-426.661491,43.777,-2236.7508104281,-2251.604575967,-2265.8314600151,-2069.7606253841 -gdb_100295,CCC(C)(OC)C(C)C,1.78556,1.39062,1.06409,1.0069,91.76,-0.2449,0.0745,0.3195,1380.8121,0.2485,-390.695049,-390.682997,-390.682053,-390.731635,44.863,-2416.77561242,-2433.2088181121,-2448.62169417,-2236.994911429 -gdb_100296,CCC(C)(OC)C(C)O,1.82098,1.3939,1.08509,2.1895,84.65,-0.2502,0.0715,0.3217,1328.4894,0.22553,-426.626254,-426.614598,-426.613653,-426.662622,43.185,-2237.2728979161,-2252.176864175,-2266.403120714,-2070.470338063 -gdb_100297,CCC(CC)(C(C)C)O,1.60462,1.37926,1.05568,1.3177,91.56,-0.2562,0.066,0.3222,1417.3369,0.248975,-390.705601,-390.693545,-390.692601,-390.742082,45.273,-2423.3970873881,-2439.827783044,-2455.240659102,-2243.550497952 -gdb_100298,CCC(O)(CC)C(C)O,1.62634,1.41593,1.07943,2.0133,84.85,-0.2588,0.0624,0.3212,1359.8305,0.225328,-426.633782,-426.621891,-426.620947,-426.670293,44.112,-2241.9967856681,-2256.753287312,-2270.98017136,-2075.283959602 -gdb_100299,CCC(O)(CO)C(C)C,1.88106,1.34699,1.03176,0.3611,84.55,-0.2595,0.0678,0.3272,1354.7226,0.225858,-426.628543,-426.616763,-426.615819,-426.664999,43.762,-2238.709266017,-2253.53542116,-2267.762305208,-2071.961926956 -gdb_100300,CCC(O)(CO)C(C)O,1.66361,1.43426,1.09278,1.9924,77.76,-0.254,0.063,0.317,1301.2891,0.202257,-462.560149,-462.54861,-462.547666,-462.596425,42.486,-2059.4581826221,-2072.657834437,-2085.698726475,-1905.712830041 -gdb_100301,COC(C)(CO)C(C)C,1.83045,1.40437,1.08554,1.9661,84.59,-0.2474,0.0716,0.3189,1322.6496,0.225815,-426.62067,-426.609132,-426.608188,-426.656761,42.996,-2233.7688876601,-2248.746899981,-2262.973784029,-2066.792507814 -gdb_100302,COC(C)(CO)C(C)O,1.98622,1.33893,1.08122,2.2585,77.12,-0.2498,0.0652,0.315,1275.9372,0.202021,-462.546653,-462.535248,-462.534303,-462.582362,42.062,-2050.9893211581,-2064.2730591791,-2077.3133237081,-1896.8881709741 -gdb_100303,CC(CO)(CO)C1CC1,2.30033,1.18669,1.04742,2.3053,81.02,-0.2483,0.0604,0.3086,1303.3692,0.20469,-425.402455,-425.392123,-425.391179,-425.437326,39.273,-2097.179631139,-2111.1373138261,-2124.1782058641,-1942.808652085 -gdb_100304,CC(CO)(CO)C1CN1,2.32559,1.18732,1.03973,0.9031,77.15,-0.2435,0.0498,0.2933,1280.8758,0.193542,-441.442535,-441.432348,-441.431403,-441.477414,38.296,-1973.7260205151,-1986.885511754,-1999.332780278,-1825.7374355 -gdb_100305,CC(CO)(CO)C1CO1,2.34152,1.19427,1.05553,2.2597,73.62,-0.2568,0.0468,0.3036,1256.6274,0.180781,-461.326369,-461.316267,-461.315323,-461.361192,37.517,-1913.1017485161,-1925.426025276,-1937.280925304,-1771.81558713 -gdb_100306,CC(CO)(CO)N1CC1,1.97383,1.51074,1.08152,1.65,77.47,-0.236,0.0726,0.3085,1217.6092,0.192063,-441.436778,-441.426226,-441.425282,-441.472708,38.963,-1970.1134512021,-1983.043901656,-1995.491797689,-1822.784378146 -gdb_100307,CCC(C)(CC)C1CC1,2.00659,1.23603,0.99778,0.0975,95.23,-0.2681,0.0785,0.3466,1422.508,0.250757,-353.552057,-353.540928,-353.539984,-353.587997,42.473,-2463.722698255,-2480.7357222631,-2496.148598321,-2283.792650122 -gdb_100308,CCC(C)(CC)C1CO1,1.85146,1.32781,1.1475,1.5997,88.03,-0.2611,0.0783,0.3394,1316.1143,0.226889,-389.477368,-389.466533,-389.465589,-389.512669,40.714,-2280.5214457051,-2295.9412243621,-2310.16810841,-2113.3053574211 -gdb_100309,CCC(C)(CO)C1CC1,2.02209,1.26582,1.00992,1.4227,88.05,-0.2544,0.0723,0.3267,1366.3554,0.227465,-389.476903,-389.466057,-389.465113,-389.512492,41.125,-2280.22965402,-2295.6425300781,-2309.869414126,-2113.1942883281 -gdb_100310,CCC(C)(CO)C1CO1,2.21594,1.29136,1.11322,2.831,80.91,-0.2546,0.0752,0.3298,1262.5661,0.204119,-425.405631,-425.395312,-425.394368,-425.440712,38.718,-2099.1725997231,-2113.1384400271,-2126.179332065,-1944.9333975591 -gdb_100311,CCC(C)(CO)N1CC1,1.9401,1.48395,1.06421,1.3552,84.75,-0.2289,0.0796,0.3085,1278.2629,0.215526,-405.512713,-405.502061,-405.501117,-405.547921,40.236,-2154.0965799661,-2168.7420125171,-2182.37590056,-1993.199507312 -gdb_100312,CCC(C)(OC)C1CC1,2.20103,1.26891,1.03788,1.0928,88.55,-0.2427,0.0822,0.325,1344.7075,0.226676,-389.471946,-389.461025,-389.46008,-389.50761,40.951,-2277.1190919071,-2292.4849047901,-2306.711161329,-2110.13078939 -gdb_100313,CCC(C)(OC)C1CN1,1.85884,1.44004,1.21807,2.5993,84.8,-0.2346,0.0744,0.3089,1250.668,0.215564,-405.517437,-405.506643,-405.505699,-405.552914,39.944,-2157.060932482,-2171.617258755,-2185.251146798,-1996.332659749 -gdb_100314,CCC(C)(OC)C1CO1,2.28927,1.28104,1.1398,1.0548,81.33,-0.2387,0.081,0.3196,1256.9967,0.202716,-425.396287,-425.385621,-425.384677,-425.431391,39.338,-2093.309155627,-2107.0572503081,-2120.0981423461,-1939.08438617 -gdb_100315,CCC(CC)(C1CC1)O,1.92568,1.38936,0.99231,1.4109,88.47,-0.2611,0.0631,0.3242,1366.5516,0.226887,-389.486387,-389.475448,-389.474504,-389.521919,41.406,-2286.180949376,-2301.535467097,-2315.762351145,-2119.109815671 -gdb_100316,CCC(O)(CC)C1CO1,1.87693,1.4377,1.00492,2.8973,81.45,-0.2523,0.0574,0.3096,1321.4611,0.202853,-425.407548,-425.396812,-425.395868,-425.443071,39.669,-2100.3755344761,-2114.0797035271,-2127.120595565,-1946.41369129 -gdb_100317,CCC(O)(CO)C1CC1,1.89113,1.5384,1.04619,1.8799,80.92,-0.258,0.0684,0.3264,1267.2749,0.204365,-425.413734,-425.403458,-425.402514,-425.448512,39.252,-2104.25730515,-2118.250128341,-2131.291020379,-1949.827967759 -gdb_100318,CCC(O)(CO)C1CN1,2.03945,1.3562,1.03349,2.5222,77.61,-0.2357,0.0553,0.291,1276.893,0.193193,-441.453574,-441.443286,-441.442342,-441.488589,38.513,-1980.6530923661,-1993.749205196,-2006.197101229,-1832.749848575 -gdb_100319,CCC(O)(CO)C1CO1,2.30967,1.29259,1.10714,2.9245,74.03,-0.2573,0.0548,0.312,1224.9232,0.180164,-461.332841,-461.322641,-461.321697,-461.368049,37.722,-1917.1629867641,-1929.4257676421,-1941.28066767,-1776.118416343 -gdb_100320,COC(C)(CO)C1CC1,1.91307,1.40754,1.10775,2.4545,81.39,-0.2515,0.0827,0.3343,1267.3771,0.203824,-425.397467,-425.38702,-425.386076,-425.43261,39.205,-2094.0496162471,-2107.9351353991,-2120.976027437,-1939.849319641 -gdb_100321,COC(C)(CO)C1CN1,2.1466,1.33414,1.11339,1.3086,77.5,-0.2416,0.0632,0.3047,1235.6688,0.192663,-441.43763,-441.42733,-441.426386,-441.47266,38.277,-1970.6480888701,-1983.7366715921,-1996.184567625,-1822.7542577141 -gdb_100322,COC(C)(CO)C1CO1,1.83463,1.61573,1.0828,1.6569,74.46,-0.2497,0.0667,0.3165,1212.6785,0.178701,-461.314966,-461.304227,-461.303283,-461.350882,38.214,-1905.9462633891,-1917.870816916,-1929.725716944,-1765.34596934 -gdb_100323,C1CC1C(CO)(CO)O,2.07858,1.33217,1.03442,1.3322,74,-0.2439,0.0542,0.298,1257.0249,0.180968,-461.33694,-461.326823,-461.325879,-461.371806,38.085,-1919.7351461551,-1932.05001028,-1943.904910308,-1778.475967656 -gdb_100324,OCC(O)(CO)C1CN1,2.11683,1.36236,1.05875,3.006,70.73,-0.2331,0.0574,0.2904,1217.0392,0.169611,-477.376939,-477.366801,-477.365857,-477.411763,37.296,-1796.2307073021,-1807.643213485,-1818.905117508,-1661.322547392 -gdb_100325,OCC(O)(CO)C1CO1,2.3645,1.30843,1.10144,0.71,66.68,-0.2505,0.0516,0.3021,1172.8638,0.157624,-497.259788,-497.250205,-497.249261,-497.294404,35.684,-1734.9883389381,-1745.860559872,-1756.52946789,-1606.6872212891 -gdb_100326,CC(CC#C)(CO)CO,2.55742,1.08387,0.93738,1.9887,79.57,-0.2586,0.0387,0.2973,1336.9296,0.179195,-424.185532,-424.174648,-424.173704,-424.221255,40.111,-1961.4011162461,-1973.235308477,-1985.090208505,-1820.935736632 -gdb_100327,CC(CC#N)(CO)CO,2.59682,1.0947,0.94785,2.8096,74.85,-0.2719,0.0333,0.3052,1300.8245,0.169199,-440.295213,-440.284803,-440.283859,-440.330511,37.848,-1881.6227595311,-1892.865210775,-1904.127114798,-1747.268062559 -gdb_100328,CCC(C)(CC#C)OC,2.14123,1.16665,0.99614,1.5503,87.53,-0.249,0.0551,0.3041,1373.0297,0.201263,-388.254445,-388.243035,-388.24209,-388.290775,41.718,-2140.977876812,-2154.2597323061,-2167.299996835,-1987.7784570611 -gdb_100329,CCC(C)(CC#N)OC,2.13813,1.17975,1.00737,4.6738,82.41,-0.2644,0.0366,0.301,1339.3825,0.191108,-404.364185,-404.353153,-404.352209,-404.400349,39.576,-2061.2365431281,-2073.8664167711,-2086.314312804,-1914.3103308501 -gdb_100330,CCC(C)(CC)CC#C,2.34138,1.0906,0.92006,0.6338,94.12,-0.2581,0.0525,0.3106,1445.2653,0.225714,-352.336462,-352.325009,-352.324065,-352.372545,43.041,-2328.777515314,-2343.8101209181,-2358.037004966,-2162.3081627401 -gdb_100331,CCC(C)(CC)CC#N,2.34063,1.09865,0.92473,4.0113,88.9,-0.3089,0.0338,0.3427,1414.9504,0.215568,-368.445858,-368.434787,-368.433842,-368.481741,40.896,-2248.820318534,-2263.2034523231,-2276.836712857,-2088.6028381271 -gdb_100332,CCC(C)(CO)CC#C,2.38054,1.10708,0.93227,1.6543,87,-0.2585,0.051,0.3095,1382.6015,0.202057,-388.259697,-388.24834,-388.247396,-388.296019,41.865,-2144.2735540801,-2157.5886675511,-2170.629559589,-1991.0691142571 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-gdb_100341,C#CCC(CO)(CO)O,2.64682,1.12427,0.9614,1.0343,72.78,-0.2483,0.0422,0.2905,1275.5462,0.155834,-460.115885,-460.105446,-460.104502,-460.151232,38.6,-1781.3637640741,-1791.699464813,-1802.368372831,-1653.777379176 -gdb_100342,C(C#N)C(CO)(CO)O,2.53217,1.15532,0.96676,5.6343,68.08,-0.2742,0.0361,0.3103,1249.5449,0.144838,-476.223466,-476.212986,-476.212042,-476.259086,37.147,-1700.2676384591,-1709.688431076,-1719.764343089,-1579.2299374851 -gdb_100343,CC(CC=O)(CO)CO,2.50542,1.14796,0.97185,1.934,74.9,-0.2537,-0.045,0.2087,1290.9562,0.179786,-461.36459,-461.353982,-461.353037,-461.399948,38.55,-1937.0857700051,-1949.092527211,-1960.94679973,-1796.1353259341 -gdb_100344,CC(CO)(CO)NC=O,2.48587,1.16589,1.01642,2.9993,71.51,-0.2563,0.0165,0.2728,1253.2614,0.169297,-477.437433,-477.427014,-477.42607,-477.472676,37.888,-1834.1912367481,-1845.427412902,-1856.689316925,-1699.5460031091 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-gdb_100349,CCC(C)(CC)OC=O,1.69795,1.29117,0.99622,4.2025,82.79,-0.2667,0.0114,0.278,1386.1806,0.202233,-425.464061,-425.452881,-425.451936,-425.500362,40.266,-2135.8379505931,-2149.2635056481,-2162.303770177,-1982.3643094091 -gdb_100350,CCC(C)(CC=O)OC,2.14573,1.08438,0.93135,3.4243,82.53,-0.2386,-0.0148,0.2238,1422.0341,0.201237,-425.433123,-425.421699,-425.420755,-425.470087,40.541,-2116.4240771511,-2129.6965200101,-2142.737412048,-1963.366474434 -gdb_100351,CCC(C)(CO)CC=O,2.49117,1.12476,0.95982,3.0521,82.07,-0.2529,-0.0426,0.2103,1356.6101,0.203355,-425.439777,-425.42905,-425.428106,-425.475104,39.703,-2120.5995220371,-2134.3093386691,-2147.3502307071,-1966.514687087 -gdb_100352,CCC(C)(CO)NC=O,2.3486,1.17134,1.00227,3.2486,78.78,-0.2515,0.0221,0.2736,1316.8057,0.19225,-441.514008,-441.503108,-441.502164,-441.549777,39.711,-2018.5759712721,-2031.2880485941,-2043.735944627,-1871.1458692671 -gdb_100353,CCC(C)(CO)OC=N,2.33186,1.09578,0.93787,2.671,80.61,-0.2551,0.0283,0.2834,1379.8895,0.191112,-441.483243,-441.472121,-441.471177,-441.519536,39.919,-1999.2706568871,-2011.8434272111,-2024.2913232441,-1852.1693695981 -gdb_100354,CCC(C)(CO)OC=O,2.33312,1.09061,0.93271,3.8731,75.71,-0.2685,0.0106,0.2791,1359.4996,0.178887,-461.386333,-461.3754,-461.374456,-461.422325,38.937,-1950.7296981921,-1962.5325149731,-1974.3874150011,-1810.1770948271 -gdb_100355,CCC(CC)(CC=O)O,1.85625,1.16388,0.8624,3.3486,82.69,-0.2402,-0.0173,0.2229,1469.9238,0.201471,-425.443738,-425.432334,-425.43139,-425.480646,40.982,-2123.0850851861,-2136.3700782251,-2149.410970263,-1969.992341965 -gdb_100356,CCC(O)(CO)CC=O,2.58743,1.14034,0.97211,3.6686,75.18,-0.2561,-0.0408,0.2153,1308.1549,0.179359,-461.369967,-461.359346,-461.358401,-461.405461,38.691,-1940.4598858981,-1952.458485487,-1964.312758006,-1799.594783051 -gdb_100357,COC(C)(CO)CC=O,2.15186,1.11027,0.95903,3.4263,75.42,-0.242,-0.0185,0.2235,1352.9588,0.1783,-461.35821,-461.347302,-461.346357,-461.394675,38.771,-1933.0822625851,-1944.9007670911,-1956.7550396101,-1792.8264709771 -gdb_100358,C(C=O)C(CO)(CO)O,2.62726,1.15711,0.97628,1.6697,67.89,-0.2481,-0.0428,0.2053,1247.5225,0.156511,-497.297034,-497.286925,-497.285981,-497.332001,36.855,-1758.3605391521,-1768.902690352,-1779.57159837,-1630.2796771621 -gdb_100359,CC(CN)(NC=O)C#N,2.12333,1.30738,1.16049,5.9325,73.44,-0.2593,0.009,0.2683,1179.5931,0.147164,-435.298701,-435.288838,-435.287894,-435.333388,35.475,-1723.279020998,-1733.086986668,-1743.162898681,-1601.551687633 -gdb_100360,CC(CN)(OC=N)C#N,1.96791,1.25709,1.12299,3.1604,75.11,-0.2541,0.006,0.2602,1233.74,0.145671,-435.265051,-435.254798,-435.253854,-435.300356,36.178,-1702.1633431481,-1711.726580308,-1721.802492321,-1580.823810345 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-gdb_100381,COC(C)(CC=O)C#C,2.33175,1.11356,0.97557,2.858,78.41,-0.2473,-0.0265,0.2208,1309.1365,0.153626,-422.987606,-422.976813,-422.975869,-423.023935,38.003,-1837.5433898261,-1847.6575798881,-1858.326487906,-1710.829242438 -gdb_100382,COC(C)(CC=O)C#N,2.0767,1.18222,1.06885,3.7677,73.19,-0.258,-0.0293,0.2287,1259.1701,0.143318,-439.095071,-439.084667,-439.083723,-439.130822,36.02,-1756.3744731671,-1765.8435839771,-1775.91949599,-1635.6749995441 -gdb_100383,OCC(O)(CC=O)C#C,2.4799,1.23853,1.07506,3.5444,71.15,-0.2579,-0.0482,0.2096,1174.6852,0.131834,-458.923004,-458.913011,-458.912067,-458.957776,36.117,-1660.6718205591,-1669.510284824,-1678.993200832,-1546.095579758 -gdb_100384,OCC(O)(CC=O)C#N,2.70575,1.05689,0.90653,3.9493,65.6,-0.2625,-0.0389,0.2236,1287.8871,0.120835,-475.030357,-475.020494,-475.01955,-475.065954,34.325,-1579.4326228921,-1587.463483074,-1596.353403077,-1471.751450983 -gdb_100385,CC(CO)(CC=O)C=O,2.69387,1.11285,0.98898,3.1793,71.95,-0.252,-0.0391,0.2128,1261.6824,0.155385,-460.178737,-460.168602,-460.167658,-460.213788,36.172,-1820.8039597421,-1831.3304232171,-1841.999331235,-1693.0318321801 -gdb_100386,CC(CO)(NC=O)C=O,2.7497,1.14037,1.01668,3.0065,69.35,-0.2527,-0.0442,0.2085,1222.6448,0.145028,-476.250186,-476.240215,-476.239271,-476.285116,35.504,-1717.034678939,-1726.774873637,-1736.85078565,-1595.5639967551 -gdb_100387,CC(CO)(OC=N)C=O,2.83616,1.02572,0.92792,3.1307,71.64,-0.2608,-0.0549,0.2059,1317.7544,0.143974,-476.217868,-476.207728,-476.206783,-476.253536,35.632,-1696.7548430771,-1706.388988754,-1716.464273258,-1575.747262535 -gdb_100388,CC(CO)(OC=O)C=O,2.84431,1.0186,0.92107,2.3408,66.74,-0.2739,-0.0622,0.2116,1297.7152,0.131762,-496.120046,-496.110117,-496.109173,-496.155345,34.64,-1647.6415961741,-1656.519593506,-1666.002509514,-1533.1400289441 -gdb_100389,CCC(C)(CC=O)C=O,2.43014,1.06342,0.8993,3.6359,79.36,-0.2465,-0.0362,0.2102,1392.649,0.177943,-424.249968,-424.238967,-424.238023,-424.287095,38.287,-2001.8352861701,-2013.5960598481,-2025.450959876,-1862.2509291921 -gdb_100390,CCC(C)(NC=O)C=O,2.53711,1.24435,1.07849,4.3623,76.58,-0.2452,-0.0232,0.2219,1226.6786,0.167717,-440.324228,-440.313739,-440.312794,-440.359605,37.458,-1899.829933166,-1911.0228111991,-1922.284087713,-1765.524809405 -gdb_100391,CCC(C)(OC=N)C=O,1.78768,1.36634,0.95041,1.1563,78.81,-0.2582,-0.0439,0.2143,1330.3395,0.166851,-440.295835,-440.285149,-440.284205,-440.331994,37.51,-1882.0130701291,-1893.082328889,-1904.344232912,-1748.198658406 -gdb_100392,CCC(C)(OC=O)C=O,1.79672,1.3545,0.94776,2.6975,74.05,-0.2697,-0.0503,0.2194,1310.1957,0.15458,-460.198318,-460.187819,-460.186875,-460.234202,36.533,-1833.091213471,-1843.38926367,-1854.058171688,-1705.841800906 -gdb_100393,CCC(O)(CC=O)C=O,1.84869,1.30633,0.95067,3.2165,72.6,-0.2536,-0.039,0.2147,1310.5242,0.154072,-460.179198,-460.168491,-460.167546,-460.215715,37.183,-1821.0932413911,-1831.2607697181,-1841.9290502271,-1694.241042023 -gdb_100394,COC(C)(CC=O)C=O,2.08275,1.18354,1.00455,3.6589,73,-0.2503,-0.0424,0.2078,1294.0449,0.153624,-460.166128,-460.15533,-460.154385,-460.203101,36.887,-1812.8916987611,-1823.002123769,-1833.670404278,-1686.325643497 -gdb_100395,OCC(O)(CC=O)C=O,2.8767,1.04288,0.91414,1.8672,65.73,-0.2569,-0.0523,0.2046,1286.656,0.132055,-496.106157,-496.096301,-496.095357,-496.141937,34.52,-1638.9261236731,-1647.849929162,-1657.33284517,-1524.7263882721 -gdb_100396,CC(=NC(C)(C)C)OC,2.36497,1.08971,0.90633,0.7121,88.9,-0.2328,0.0318,0.2646,1458.87,0.21325,-405.563878,-405.552253,-405.551309,-405.600422,42.412,-2186.203077951,-2200.237944245,-2213.871832288,-2026.144357321 -gdb_100397,CC(N=C(N)CO)C#C,2.43829,0.98085,0.81148,4.3126,81.26,-0.247,0.0169,0.2638,1474.8325,0.156065,-419.172818,-419.162159,-419.161215,-419.209036,38.593,-1792.890476895,-1803.088125654,-1813.757033672,-1665.746485842 -gdb_100398,CC(N=C(N)CO)C#N,2.46044,0.98195,0.80958,7.0887,75.92,-0.2617,0.0011,0.2628,1448.4652,0.145476,-435.281086,-435.270607,-435.269662,-435.317373,36.818,-1712.225449963,-1721.646870089,-1731.722154593,-1591.502130998 -gdb_100399,COC(C)=NC(C)C#C,2.40381,1.03639,0.87984,0.7942,84.25,-0.245,0.0233,0.2683,1436.2288,0.166809,-403.121938,-403.111027,-403.110082,-403.158297,38.614,-1909.566990319,-1920.495687063,-1931.756963577,-1776.134104068 -gdb_100400,COC(C)=NC(C)C#N,2.43297,1.0576,0.87897,3.6632,79.14,-0.2675,0.0063,0.2738,1403.4654,0.156531,-419.23065,-419.220101,-419.219157,-419.266916,36.522,-1829.1805773831,-1839.4472521321,-1850.11616015,-1702.066706762 -gdb_100401,COC(N)=NC(C)C#C,2.56092,1.08593,0.85694,1.3287,80.54,-0.2338,0.0447,0.2785,1401.4122,0.156684,-419.182956,-419.1725,-419.171556,-419.218412,37.856,-1799.252163137,-1809.577196223,-1820.246104241,-1671.630010226 -gdb_100402,COC(N)=NC(C)C#N,2.5848,1.10127,0.85826,2.9559,75.47,-0.2505,0.0277,0.2782,1371.4318,0.146321,-435.291926,-435.28177,-435.280826,-435.327386,35.867,-1719.027647523,-1728.651753056,-1738.727665069,-1597.785378615 -gdb_100403,CC(C=O)N=C(N)CO,2.35984,1.12327,0.84837,1.8748,76.34,-0.2396,-0.0396,0.1999,1386.9355,0.156843,-456.360319,-456.350139,-456.349195,-456.395533,36.718,-1773.8731891411,-1784.3707872021,-1795.0396952201,-1645.8431553801 -gdb_100404,COC(C)=NC(C)C=O,2.56437,0.87413,0.82823,2.7726,79.8,-0.2375,-0.0199,0.2176,1524.7877,0.166621,-440.302879,-440.291783,-440.290839,-440.341054,37.543,-1886.4332435251,-1897.2452235951,-1908.507127618,-1753.883889946 -gdb_100405,COC(N)=NC(C)C=O,2.43027,1.14162,0.87346,1.2022,76.31,-0.2261,-0.0279,0.1983,1370.3916,0.157047,-456.365925,-456.355692,-456.354747,-456.401106,36.47,-1777.391004595,-1787.855344679,-1798.523625188,-1649.3402630371 -gdb_100406,CC(=NC1(CC1)C)OC,2.70919,1.05046,0.94923,0.7564,85.62,-0.2239,0.0287,0.2526,1395.2947,0.19136,-404.34492,-404.334375,-404.333431,-404.380629,38.452,-2049.147582243,-2062.0830527691,-2074.530948802,-1901.9358533701 -gdb_100407,COC(C)=NC1CC1C,2.57131,0.9914,0.81389,0.703,88.14,-0.2218,0.0319,0.2537,1521.6557,0.191814,-404.347029,-404.336395,-404.33545,-404.383451,38.01,-2050.470998724,-2063.350620949,-2075.797889473,-1903.706683768 -gdb_100408,COC(C)=NC1CC1O,2.63614,1.0426,0.81592,2.6102,80.53,-0.228,0.0173,0.2453,1444.6973,0.168353,-440.270966,-440.260809,-440.259865,-440.307056,36.416,-1866.407548808,-1877.8087598291,-1889.070663852,-1732.549838964 -gdb_100409,COC(N)=NC1CC1O,2.78515,1.07266,0.82116,3.8185,75.3,-0.2216,0.0468,0.2684,1396.2432,0.157766,-456.328716,-456.318779,-456.317835,-456.364652,36.137,-1754.042022214,-1764.692104962,-1775.36101298,-1626.465049951 -gdb_100410,CC(=NC1CCC1)OC,3.19324,0.87133,0.77441,0.7138,87.33,-0.238,0.0302,0.2681,1583.1143,0.192878,-404.346994,-404.336745,-404.3358,-404.384147,36.335,-2050.449035909,-2063.570249099,-2076.017517623,-1904.143430032 -gdb_100411,CC(=NC1COC1)OC,3.20774,0.8783,0.77344,2.4924,79.36,-0.2398,0.0201,0.2599,1527.4585,0.169143,-440.26419,-440.254157,-440.253213,-440.301088,34.52,-1862.155547824,-1873.634569961,-1884.896473984,-1728.804865252 -gdb_100412,COC(=NC1COC1)N,3.5011,0.89838,0.77533,2.9696,74.71,-0.232,0.041,0.273,1481.3463,0.158689,-456.322502,-456.31281,-456.311866,-456.358481,34.138,-1750.142681288,-1760.9465037411,-1771.615411759,-1622.5926919121 -gdb_100413,C1C(CO1)N=C(CO)N,3.26671,0.90697,0.7678,4.2913,74.91,-0.2459,0.013,0.2589,1483.1913,0.15843,-456.317256,-456.307596,-456.306652,-456.352839,34.505,-1746.850769074,-1757.674671815,-1768.343579833,-1619.052286134 -gdb_100414,CC#CCN=C(CO)N,2.89161,0.78466,0.67538,2.6085,82.23,-0.23,0.0257,0.2557,1706.6112,0.157554,-419.181525,-419.170749,-419.169805,-419.218976,37.458,-1798.3541977581,-1808.4784279641,-1819.147335982,-1671.983925302 -gdb_100415,CC#CCN=C(C)OC,3.03842,0.72676,0.71261,0.9773,86.5,-0.2352,0.0282,0.2634,1744.2367,0.167332,-403.129336,-403.117985,-403.117041,-403.168211,37.975,-1914.209301901,-1924.861894685,-1936.123798708,-1782.355228294 -gdb_100416,CC#CCN=C(N)OC,3.48447,0.75361,0.7057,1.9235,82.69,-0.2294,0.0495,0.279,1691.5065,0.157328,-419.190209,-419.179389,-419.178445,-419.227383,37.178,-1803.803485914,-1813.9001057241,-1824.569013742,-1677.259393465 -gdb_100417,CC(=O)CN=C(CO)N,2.90428,0.96611,0.81905,2.0354,75.65,-0.2336,-0.0289,0.2048,1441.8622,0.157346,-456.368995,-456.358878,-456.357934,-456.404654,36.383,-1779.317457225,-1789.854588353,-1800.523496371,-1651.566664969 -gdb_100418,CCC(N)=[NH+]CC([O-])=O,3.76532,0.74026,0.65193,7.6191,75.75,-0.2449,0.0072,0.252,1709.562,0.157876,-456.399207,-456.388932,-456.387988,-456.435881,36.189,-1798.275759133,-1808.7137438391,-1819.382651857,-1671.161888512 -gdb_100419,CNC(C)=[NH+]CC([O-])=O,2.95412,0.88552,0.69011,8.0239,76.39,-0.2371,0.0133,0.2505,1589.6011,0.15699,-456.393922,-456.383189,-456.382245,-456.431204,36.38,-1794.959374068,-1805.1099596521,-1815.77886767,-1668.227028919 -gdb_100420,CNC(N)=[NH+]CC([O-])=O,4.69687,0.71121,0.62541,8.1766,73.48,-0.2322,0.028,0.2602,1724.4499,0.147025,-472.44852,-472.4384,-472.437456,-472.484786,35.409,-1680.615939106,-1690.262007454,-1700.337919467,-1559.62341878 -gdb_100421,CC(=O)CN=C(C)OC,2.66555,0.98953,0.8218,1.9518,79.22,-0.2296,-0.014,0.2155,1468.1598,0.167313,-440.310888,-440.300031,-440.299087,-440.348007,37.281,-1891.458963106,-1902.4209178271,-1913.68282185,-1758.246960023 -gdb_100422,CC(=NCC(=O)N)OC,3.03746,0.86941,0.68456,4.0322,75.55,-0.2312,0.0146,0.2458,1598.9532,0.156611,-456.387995,-456.377201,-456.376257,-456.425854,36.973,-1791.2401282251,-1801.3524357601,-1812.0213437781,-1664.869855769 -gdb_100423,CC(=O)CN=C(N)OC,3.0096,0.98655,0.84434,1.072,75.61,-0.2201,-0.0185,0.2016,1421.4802,0.157464,-456.374305,-456.364105,-456.363161,-456.409962,36.197,-1782.649530015,-1793.134577896,-1803.803485914,-1654.897482741 -gdb_100424,COC(=NCC(=O)N)N,3.25964,0.95549,0.82128,2.2028,71.86,-0.2181,0.0216,0.2397,1415.4157,0.147619,-472.447465,-472.437591,-472.436647,-472.482823,35.44,-1679.9539171111,-1689.754352673,-1699.830264686,-1558.391618613 -gdb_100425,COC(N)=[NH+]CC([O-])=O,3.22372,0.88134,0.69852,6.451,67.93,-0.2487,0.0239,0.2727,1526.4603,0.134767,-492.328498,-492.318739,-492.317795,-492.364283,34.164,-1617.5719924031,-1626.556038756,-1636.038954764,-1503.015204381 -gdb_100426,C(C(=O)N)N=C(CO)N,3.12385,0.94011,0.79923,2.6723,71.93,-0.2317,0.0104,0.2421,1432.0227,0.147509,-472.442495,-472.432719,-472.431775,-472.47776,35.601,-1676.835197381,-1686.6971288251,-1696.773040838,-1555.214540546 -gdb_100427,NC(CO)=[NH+]CC([O-])=O,4.65635,0.69104,0.61294,6.6485,68.37,-0.2473,0.0019,0.2493,1713.2629,0.134838,-492.321562,-492.311768,-492.310823,-492.357472,34.516,-1613.219589979,-1622.181673517,-1631.663962016,-1498.741240582 -gdb_100428,NCC(N)=[NH+]CC([O-])=O,4.6076,0.69642,0.6178,7.9327,72.35,-0.2424,0.0091,0.2515,1735.4033,0.147799,-472.444852,-472.435049,-472.434105,-472.480626,35.019,-1678.314236094,-1688.159224795,-1698.235136808,-1557.01298134 -gdb_100429,CC(C)CN=C(C)OC,2.81705,0.79445,0.68478,0.7388,89.6,-0.2428,0.0322,0.275,1778.235,0.213897,-405.567484,-405.555735,-405.554791,-405.606431,41.166,-2188.465875405,-2202.4229305831,-2216.056818626,-2029.915058902 -gdb_100430,COC(C)=NCC(C)O,3.06755,0.84875,0.77336,1.6134,82.31,-0.2378,0.0358,0.2736,1602.2797,0.190861,-441.492301,-441.481024,-441.480079,-441.529396,39.773,-2004.954633409,-2017.430139838,-2029.877408362,-1858.3566083381 -gdb_100431,CC(=NCC1CC1)OC,3.17843,0.80862,0.68081,0.7403,86.62,-0.2396,0.0338,0.2734,1713.1321,0.19238,-404.340391,-404.329853,-404.328908,-404.37776,37.212,-2046.305593982,-2059.245457071,-2071.692725595,-1900.135530049 -gdb_100432,COC(C)=NCC1CN1,3.19938,0.80878,0.71654,2.1997,82.57,-0.2375,0.028,0.2655,1650.6979,0.181054,-420.380635,-420.370247,-420.369303,-420.417876,36.26,-1922.954894834,-1935.09970402,-1946.954604048,-1783.081883716 -gdb_100433,COC(C)=NCC1CO1,3.466,0.87275,0.79594,1.3488,78.67,-0.2423,0.0303,0.2726,1510.2166,0.168772,-440.264684,-440.254642,-440.253697,-440.300472,35.335,-1862.46553727,-1873.9389118261,-1885.20018834,-1728.4183197081 -gdb_100434,CC(=NCCC#C)OC,3.99215,0.66128,0.57543,1.2,85.15,-0.249,0.0249,0.2739,1893.6258,0.166984,-403.12325,-403.112206,-403.111262,-403.161485,38.005,-1910.390282127,-1921.2355201741,-1932.497424197,-1778.13460276 -gdb_100435,CC(=NCCC#N)OC,3.99778,0.65937,0.57408,4.3406,80.04,-0.2613,0.012,0.2733,1859.7491,0.15675,-419.232433,-419.221742,-419.220797,-419.271792,35.876,-1830.2994259301,-1840.476994401,-1851.14527491,-1705.1264406461 -gdb_100436,CC(=NCCC=O)OC,3.77569,0.64095,0.57849,2.6688,80.79,-0.2428,-0.0208,0.2221,1898.7606,0.167263,-440.299377,-440.288445,-440.287501,-440.337671,36.662,-1884.235707007,-1895.1505985531,-1906.412502576,-1751.7610269991 -gdb_100437,CC#CC#CC(C)CO,5.75731,0.48012,0.45301,1.4656,100.95,-0.2269,-0.0003,0.2266,2406.7682,0.156109,-385.850539,-385.839308,-385.838364,-385.888762,38.054,-1888.2084664861,-1898.0484351151,-1908.717343133,-1762.9388448161 -gdb_100438,CC#CC#CC(O)CO,6.39859,0.47752,0.45439,3.3456,94.18,-0.2389,-0.0231,0.2159,2354.1665,0.133113,-421.775607,-421.764973,-421.764029,-421.81448,36.165,-1704.8547292491,-1713.2915877541,-1722.774503762,-1593.1079265291 -gdb_100439,CCC(C)C#CC#CC,5.39079,0.48358,0.45474,0.1449,108.98,-0.2244,0.0029,0.2273,2478.9534,0.179554,-349.928579,-349.917121,-349.916177,-349.967559,39.322,-2073.5125016951,-2084.9877587781,-2096.842658806,-1935.6029662381 -gdb_100440,CCC(O)C#CC#CC,5.96938,0.48033,0.4552,2.0095,101.52,-0.2327,-0.013,0.2197,2430.3945,0.155795,-385.852201,-385.840956,-385.840012,-385.891797,38.169,-1889.251386444,-1899.082569947,-1909.751477965,-1764.843334631 -gdb_100441,COC(C)C#CC#CC,5.56903,0.49563,0.46517,0.9675,102.09,-0.2287,-0.0085,0.2202,2386.8784,0.15531,-385.838614,-385.827334,-385.82639,-385.877686,37.714,-1880.7254216611,-1890.534642349,-1901.203550367,-1755.988555132 -gdb_100442,CC(=O)C#CC(O)CO,4.08446,0.60528,0.5594,1.4051,77.48,-0.2668,-0.0595,0.2074,1938.1623,0.132331,-458.941164,-458.93065,-458.929706,-458.978547,35.846,-1672.0673839991,-1680.578916075,-1690.061832083,-1559.129569197 -gdb_100443,CC(C[NH3+])C#CC([O-])=O,2.9601,0.88591,0.70545,17.5494,81.18,-0.1736,-0.0485,0.1251,1561.079,0.14634,-438.986505,-438.976248,-438.975304,-439.022627,35.507,-1688.2483310731,-1697.8096857061,-1707.8855977191,-1567.7816632891 -gdb_100444,CC(CO)C#CC(C)=O,3.80203,0.61874,0.54872,4.2277,84,-0.2536,-0.0455,0.208,1984.3412,0.155274,-423.016829,-423.005665,-423.00472,-423.055762,37.689,-1855.881085333,-1865.7624695561,-1876.430750065,-1730.800971381 -gdb_100445,CC(CO)C#CC(N)=O,4.00874,0.61307,0.55283,2.6024,79.88,-0.2509,-0.0167,0.2342,1949.8795,0.144843,-439.087322,-439.076164,-439.07522,-439.126128,37.509,-1751.5119059261,-1760.50787495,-1770.583786963,-1632.729472298 -gdb_100446,CCC(C)C#CC(C)=O,3.72157,0.62097,0.54714,3.5906,91.57,-0.2511,-0.0434,0.2077,2064.5296,0.178772,-387.095109,-387.083735,-387.08279,-387.134308,38.937,-2041.335722702,-2052.8630630321,-2064.717335551,-1903.307588044 -gdb_100447,CCC(C)C#CC(N)=O,3.82161,0.62265,0.54894,3.9578,87.39,-0.2481,-0.0151,0.233,2021.7309,0.16835,-403.16515,-403.153817,-403.152873,-403.204598,38.741,-1936.6829092271,-1947.3467971731,-1958.608701196,-1805.1883982771 -gdb_100448,CCC([NH3+])C#CC([O-])=O,3.97487,0.61947,0.54989,5.4688,79.79,-0.2592,-0.038,0.2212,1968.5917,0.145927,-439.082415,-439.072006,-439.071062,-439.119722,36.128,-1748.4327192631,-1757.8986925281,-1767.974604541,-1628.7096496441 -gdb_100449,CCC(O)C#CC(C)=O,3.93093,0.61214,0.55488,2.7308,84.5,-0.2595,-0.0512,0.2084,2012.2602,0.155183,-423.018019,-423.006954,-423.006009,-423.056136,37.7,-1856.6278210431,-1866.571328657,-1877.239609166,-1731.035659747 -gdb_100450,CCC(O)C#CC(N)=O,4.08924,0.61658,0.55,2.8302,80.25,-0.2573,-0.025,0.2323,1976.9859,0.144982,-439.08797,-439.077116,-439.076172,-439.125782,37.37,-1751.9185317581,-1761.105263518,-1771.181175531,-1632.5123541841 -gdb_100451,C[NH2+]C(C)C#CC([O-])=O,3.8785,0.63256,0.55832,5.4149,80.02,-0.2395,-0.0382,0.2013,1943.8349,0.145393,-439.074297,-439.063811,-439.062867,-439.111983,35.98,-1743.3386012011,-1752.7562562731,-1762.832168286,-1623.8533574931 -gdb_100452,COC(C)C#CC(C)=O,2.87948,0.75057,0.62266,3.1366,84.08,-0.2579,-0.0502,0.2077,1807.6321,0.154802,-423.008664,-422.997604,-422.99666,-423.046757,37.251,-1850.7574743481,-1860.7041195071,-1871.373027525,-1725.150252836 -gdb_100453,COC(C)C#CC(N)=O,2.94112,0.73739,0.63366,3.1533,79.98,-0.2569,-0.0224,0.2346,1765.7267,0.144573,-439.078736,-439.067856,-439.066912,-439.11652,36.957,-1746.1241136521,-1755.2945301781,-1765.370442191,-1626.700365826 -gdb_100454,NC(=O)C#CC(O)CO,4.2852,0.60198,0.56251,2.6374,73.2,-0.2647,-0.0316,0.2332,1898.5127,0.12196,-475.011416,-475.000978,-475.000033,-475.048792,35.628,-1567.546974923,-1575.21701743,-1584.106309924,-1460.982141525 -gdb_100455,[NH3+]C(CO)C#CC([O-])=O,4.18179,0.60272,0.55574,4.618,72.73,-0.2573,-0.0417,0.2156,1901.7127,0.122902,-475.004531,-474.994556,-474.993611,-475.041331,34.519,-1563.2265754581,-1571.1871546321,-1580.0764471261,-1456.3002968761 -gdb_100456,NC(C[NH3+])C#CC([O-])=O,4.17364,0.60599,0.55549,5.2904,76.28,-0.2467,-0.0364,0.2103,1931.9436,0.135586,-455.126326,-455.116168,-455.115224,-455.163263,35.331,-1627.3830956181,-1636.1173933891,-1645.6003093971,-1513.805221636 -gdb_100457,[NH3+]CC(O)C#CC([O-])=O,4.11451,0.63071,0.58396,21.512,80.62,-0.161,-0.0492,0.1118,1833.9558,0.122793,-474.923172,-474.913235,-474.912291,-474.960489,33.799,-1512.1730707271,-1520.1574952431,-1529.0474152461,-1405.5712142981 -gdb_100458,CC(C)C#CC(C)CO,3.25674,0.60476,0.57538,1.4139,92.25,-0.242,0.0576,0.2996,2078.4118,0.202668,-388.272949,-388.261158,-388.260214,-388.311596,41.429,-2152.589303348,-2165.6320779131,-2178.672969951,-2000.8438219501 -gdb_100459,CC(C)C#CC(O)CO,3.45546,0.60906,0.5741,3.0687,85.29,-0.2499,0.0278,0.2777,2021.5489,0.179798,-424.199054,-424.187894,-424.18695,-424.237052,39.529,-1969.8862929441,-1981.5472926911,-1993.4021927191,-1830.8484963051 -gdb_100460,CC(O)C#CC(C)CO,3.44212,0.61931,0.55163,2.5659,84.76,-0.2504,0.0395,0.2899,2025.8201,0.178972,-424.195444,-424.183841,-424.182897,-424.235072,40.265,-1967.6209854541,-1979.0039987141,-1990.858898742,-1829.606028485 -gdb_100461,CC(O)C#CC(O)CO,3.62865,0.58787,0.57505,1.5828,78.08,-0.258,0.0199,0.2779,1986.5557,0.156188,-460.12103,-460.110138,-460.109193,-460.1586,38.308,-1784.5922978791,-1794.643737041,-1805.31201755,-1658.4008654881 -gdb_100462,CCC(C)C#CC(C)C,3.43468,0.59613,0.5642,0.0878,99.86,-0.2389,0.0612,0.3,2173.1886,0.226178,-352.350679,-352.338724,-352.337779,-352.389231,42.641,-2337.6988107671,-2352.4164068531,-2366.642663392,-2172.7787779141 -gdb_100463,CCC(C)C#CC(C)O,3.54195,0.59307,0.5591,1.8133,92.49,-0.2471,0.0404,0.2876,2124.2898,0.202511,-388.273343,-388.261561,-388.260617,-388.312461,41.488,-2152.8365418941,-2165.8849640401,-2178.925856078,-2001.3866172351 -gdb_100464,CCC(O)C#CC(C)C,3.65226,0.59166,0.56652,1.8293,92.73,-0.247,0.0395,0.2865,2127.5489,0.202469,-388.275163,-388.263392,-388.262448,-388.314399,41.477,-2153.9786082741,-2167.033933019,-2180.074825057,-2002.602729677 -gdb_100465,CCC(O)C#CC(C)O,3.54828,0.61778,0.55316,1.3102,85.23,-0.2561,0.0307,0.2869,2055.7685,0.178901,-424.197179,-424.185667,-424.184723,-424.23545,40.296,-1968.7097135691,-1980.1498301481,-1992.004730176,-1829.843226887 -gdb_100466,COC(C)C#CC(C)C,3.47334,0.6188,0.5802,0.9626,93.37,-0.2404,0.0471,0.2875,2078.6302,0.201923,-388.261787,-388.249975,-388.249031,-388.300734,41.071,-2145.5850478901,-2158.614644766,-2171.655536804,-1994.027819192 -gdb_100467,COC(C)C#CC(C)O,3.64626,0.59601,0.58061,2.6936,85.97,-0.2503,0.0353,0.2855,2044.5122,0.178318,-424.183873,-424.172289,-424.171345,-424.222652,39.891,-1960.3600788151,-1971.7550147461,-1983.609914774,-1821.812366705 -gdb_100468,CC(CO)C#CC1CC1,4.32199,0.59391,0.5466,1.4422,90.7,-0.2289,0.0542,0.2831,2057.3362,0.180716,-387.049626,-387.039005,-387.038061,-387.08717,37.625,-2012.794730855,-2024.794585462,-2036.64948549,-1873.728068802 -gdb_100469,CC(CO)C#CC1CN1,4.40011,0.5941,0.54731,1.0724,87.16,-0.2307,0.0376,0.2682,2021.207,0.169576,-403.088631,-403.078151,-403.077207,-403.126151,36.613,-1888.6665480561,-1899.865701179,-1911.127605202,-1755.962199754 -gdb_100470,CC(CO)C#CC1CO1,4.27816,0.59702,0.54962,0.6733,83.1,-0.2481,0.0253,0.2733,1994.4789,0.156642,-422.967393,-422.957009,-422.956065,-423.004994,35.863,-1824.8595504091,-1835.2303916521,-1845.89929967,-1698.943594469 -gdb_100471,CCC(C)C#CC1CC1,4.42965,0.58652,0.54442,0.1364,98.28,-0.2255,0.0555,0.281,2141.6612,0.204234,-351.127272,-351.116467,-351.115523,-351.164957,38.842,-2197.851527518,-2211.5136534661,-2224.554545504,-2045.7584061341 -gdb_100472,CCC(C)C#CC1CN1,4.53011,0.58636,0.5451,1.9112,94.7,-0.2277,0.0414,0.2691,2104.5341,0.193109,-367.166389,-367.155721,-367.154777,-367.204124,37.829,-2073.793625727,-2086.6525401551,-2099.100436188,-1928.1092537601 -gdb_100473,CCC(C)C#CC1CO1,4.6957,0.57866,0.54096,2.0554,90.74,-0.245,0.0293,0.2742,2095.4748,0.180151,-387.045272,-387.034702,-387.033758,-387.082706,37.099,-2010.0625566691,-2022.0944142351,-2033.949314263,-1870.926868626 -gdb_100474,CCC(O)C#CC1CC1,4.88678,0.5822,0.54816,1.9037,91.28,-0.2375,0.037,0.2745,2090.6946,0.18062,-387.052119,-387.041566,-387.040622,-387.089184,37.64,-2014.3591107921,-2026.401636011,-2038.256536039,-1874.991871928 -gdb_100475,CCC(O)C#CC1CN1,4.94637,0.58306,0.54679,1.3677,87.76,-0.2381,0.0223,0.2604,2056.7498,0.16951,-403.090644,-403.080251,-403.079306,-403.127769,36.603,-1889.9297236731,-1901.183470079,-1912.444746593,-1756.977509316 -gdb_100476,CCC(O)C#CC1CO1,5.04596,0.57669,0.54086,2.5768,83.69,-0.2565,0.0118,0.2683,2049.8146,0.156456,-422.968776,-422.958429,-422.957484,-423.006426,35.908,-1825.7273953561,-1836.1214544321,-1846.789734941,-1699.842187357 -gdb_100477,COC(C)C#CC1CC1,3.97503,0.62791,0.57411,0.9393,91.77,-0.2331,0.0428,0.2759,2013.1208,0.180064,-387.038608,-387.028015,-387.027071,-387.076161,37.221,-2005.8808366931,-2017.8982615521,-2029.75316158,-1866.819822221 -gdb_100478,COC(C)C#CC1CN1,3.96622,0.63221,0.57795,1.8641,88.03,-0.2336,0.0289,0.2625,1968.9901,0.168982,-403.077352,-403.06692,-403.065976,-403.114746,36.191,-1881.5888740451,-1892.8181476001,-1904.080051623,-1748.8054596091 -gdb_100479,COC(C)C#CC1CO1,4.06291,0.62347,0.57018,1.7548,83.97,-0.2505,0.0179,0.2684,1965.5625,0.155987,-422.955842,-422.945496,-422.944552,-422.993201,35.471,-1817.6111939501,-1828.005880535,-1838.674788553,-1691.5433808321 -gdb_100480,OCC(O)C#CC1CC1,5.12766,0.57993,0.54509,3.2931,84.08,-0.2463,0.0245,0.2708,2019.1867,0.157911,-422.976135,-422.966177,-422.965233,-423.012631,35.683,-1830.3452340871,-1840.983394164,-1851.652302182,-1703.735880702 -gdb_100481,OCC(O)C#CC1CN1,5.21729,0.57989,0.54457,1.3547,80.64,-0.2458,0.0102,0.2561,1984.8396,0.146699,-439.014266,-439.004441,-439.003497,-439.050775,34.695,-1705.6686084221,-1715.501046943,-1725.576958956,-1585.444786621 -gdb_100482,OCC(O)C#CC1CO1,4.58684,0.59905,0.5658,2.6028,76.03,-0.258,0.0072,0.2652,1913.5253,0.133769,-458.892287,-458.882574,-458.88163,-458.928852,33.949,-1641.3966266061,-1650.410793391,-1659.893709399,-1527.945509442 -gdb_100483,CC(CO)C#CCC#C,3.34673,0.62703,0.54798,0.8836,86.07,-0.2487,0.0388,0.2876,1988.6749,0.155492,-385.823193,-385.812159,-385.811215,-385.861526,38.306,-1871.0486053721,-1881.012193274,-1891.681101292,-1745.848009692 -gdb_100484,CC(CO)C#CCC#N,3.38385,0.62098,0.55523,2.6377,81.21,-0.2687,0.0182,0.287,1948.1876,0.145231,-401.930636,-401.919985,-401.91904,-401.969155,36.187,-1789.8658835151,-1799.180627111,-1809.255911615,-1671.159378476 -gdb_100485,CCC(C)C#CCC#C,4.59711,0.56266,0.51946,0.7855,94.07,-0.2461,0.0425,0.2886,2156.9781,0.179002,-349.900952,-349.889737,-349.888793,-349.939564,39.517,-2056.1763105521,-2067.8040523221,-2079.65895235,-1918.0358517831 -gdb_100486,CCC(C)C#CCC#N,4.65854,0.56205,0.51827,4.2076,89.11,-0.2658,0.0217,0.2875,2120.9432,0.168759,-366.008509,-365.997666,-365.996722,-366.047032,37.409,-1975.0651247211,-1986.0371195861,-1997.299023609,-1843.2461916181 -gdb_100487,CCC(O)C#CCC#C,4.94442,0.55911,0.52096,1.7848,87.04,-0.2551,0.0318,0.2869,2113.9868,0.155322,-385.824745,-385.813756,-385.812812,-385.864555,38.319,-1872.0224993401,-1882.014325147,-1892.683233165,-1747.748734453 -gdb_100488,CCC(O)C#CCC#N,3.51751,0.60554,0.56534,2.492,81.54,-0.2739,0.0116,0.2855,1972.55,0.14515,-401.931873,-401.921325,-401.920381,-401.969687,36.174,-1790.6421121481,-1800.0214891711,-1810.097401184,-1671.4932132641 -gdb_100489,COC(C)C#CCC#C,4.0767,0.57497,0.5531,1.0328,87.4,-0.2487,0.0321,0.2808,2056.529,0.154745,-385.811745,-385.800685,-385.799741,-385.850852,37.925,-1863.86488234,-1873.812155008,-1884.481063026,-1739.149978626 -gdb_100490,COC(C)C#CCC#N,4.48076,0.59396,0.54309,4.0368,82.22,-0.2607,0.0148,0.2756,1997.0131,0.144495,-401.918841,-401.908174,-401.90723,-401.957277,35.839,-1782.4644148601,-1791.769118312,-1801.845030325,-1663.7058265741 -gdb_100491,OCC(O)C#CCC#C,3.60104,0.60418,0.57235,2.4775,79.09,-0.2562,0.0188,0.275,1925.7912,0.132675,-421.748639,-421.738302,-421.737358,-421.7858,36.341,-1687.9320665371,-1696.555295215,-1706.038211223,-1575.110968409 -gdb_100492,OCC(O)C#CCC#N,3.71662,0.59468,0.57342,2.5943,74.34,-0.268,-0.0001,0.2679,1899.056,0.122336,-437.854787,-437.844803,-437.843859,-437.892004,34.29,-1605.9367205251,-1613.8922796271,-1622.78219963,-1499.528136868 -gdb_100493,CC(CO)C#CCC=O,3.85659,0.55244,0.49799,1.8151,82.59,-0.2475,-0.0281,0.2193,2141.8418,0.155318,-423.005239,-422.994196,-422.993251,-423.044176,37.162,-1848.6082560231,-1858.565568835,-1869.233849344,-1723.530652107 -gdb_100494,CCC(C)C#CCC=O,4.49461,0.51554,0.49165,2.8687,90.12,-0.2445,-0.0262,0.2183,2271.8926,0.178811,-387.08315,-387.071907,-387.070963,-387.122048,38.396,-2033.8313425711,-2045.4408865801,-2057.295786608,-1895.6143277041 -gdb_100495,CCC(O)C#CCC=O,4.78982,0.51301,0.49103,2.2002,83.05,-0.2523,-0.032,0.2203,2227.0371,0.155136,-423.006895,-422.995902,-422.994957,-423.045761,37.192,-1849.6474109271,-1859.636099189,-1870.304379698,-1724.5252538721 -gdb_100496,COC(C)C#CCC=O,4.69643,0.5448,0.51077,2.8058,83.36,-0.2488,-0.0291,0.2198,2137.4737,0.15452,-422.993914,-422.982834,-422.98189,-423.033227,36.832,-1841.5017165981,-1851.4358115771,-1862.104719595,-1716.6600560661 -gdb_100497,OCC(O)C#CCC=O,5.12315,0.50874,0.48786,2.4952,75.84,-0.2589,-0.0376,0.2213,2157.6553,0.132362,-458.930171,-458.919755,-458.918811,-458.968233,35.288,-1665.1691775621,-1673.74220552,-1683.225121528,-1552.657441371 -gdb_100498,CC#CC(=O)C(C)CO,3.43154,0.74052,0.65801,2.1456,82.91,-0.2518,-0.0464,0.2054,1742.2116,0.155265,-423.017149,-423.005902,-423.004958,-423.055724,37.749,-1856.0818882131,-1865.911189189,-1876.580097207,-1730.777126039 -gdb_100499,CC#CC(=O)C(O)CO,2.54733,0.88254,0.68842,3.8,76.9,-0.2576,-0.0678,0.1898,1613.1808,0.132593,-458.94871,-458.938295,-458.937351,-458.986424,35.421,-1676.8025669131,-1685.37622238,-1694.859138388,-1564.07245759 -gdb_100500,CCC(C)C(=O)C#CC,3.32737,0.73722,0.65921,3.3441,90.22,-0.249,-0.0439,0.2051,1809.8506,0.17862,-387.095367,-387.083849,-387.082905,-387.134657,39.016,-2041.4976200241,-2052.9345990581,-2064.789499086,-1903.5265886851 -gdb_100501,CCC(O)C(=O)C#CC,2.38739,0.9025,0.68736,4.2755,83.9,-0.263,-0.0601,0.2029,1667.3809,0.155459,-423.026015,-423.015101,-423.014157,-423.064171,37.227,-1861.645383007,-1871.68364448,-1882.352552498,-1736.077694562 -gdb_100502,CCN(C)C(=O)C#CC,3.50724,0.81214,0.70729,3.7181,88.82,-0.2346,-0.0128,0.2218,1676.6296,0.168085,-403.157713,-403.146441,-403.145496,-403.196084,37.819,-1932.016124794,-1942.718290789,-1953.979567303,-1799.845786651 -gdb_100503,COC(C)C(=O)C#CC,1.98457,1.05368,0.90214,2.7944,82.6,-0.2412,-0.0515,0.1897,1460.0997,0.15475,-423.009587,-422.998362,-422.997417,-423.048057,37.368,-1851.3366651551,-1861.179771329,-1871.848051838,-1725.966014536 -gdb_100504,CC(=O)C(=O)C(O)CO,2.14435,1.37848,1.01515,1.364,65.49,-0.2561,-0.097,0.159,1209.4007,0.131843,-496.120338,-496.110026,-496.109082,-496.156898,35.59,-1647.8248288021,-1656.462490187,-1665.9454061951,-1534.114550421 -gdb_100505,CC(CO)C(=O)C(C)=O,3.09594,0.92523,0.8147,1.1579,72.56,-0.2397,-0.0855,0.1543,1459.6333,0.154972,-460.192683,-460.181787,-460.180843,-460.229857,37.348,-1829.5552002561,-1839.6041293821,-1850.2730374,-1703.115274301 -gdb_100506,CC(CO)C(=O)C(N)=N,3.09922,0.95464,0.83195,2.0585,74.17,-0.2484,-0.0531,0.1953,1421.5559,0.157368,-456.366589,-456.356068,-456.355124,-456.402508,37.563,-1777.8076705711,-1788.091288063,-1798.760196081,-1650.2200306551 -gdb_100507,CC(CO)C(=O)C(N)=O,3.12819,0.95931,0.82507,2.2444,69.12,-0.2401,-0.0643,0.1758,1403.7472,0.145207,-476.268767,-476.258344,-476.257399,-476.304679,36.635,-1728.6944236681,-1738.150984298,-1748.226268802,-1607.839955322 -gdb_100508,CCC(C)C(=O)C(C)=O,3.01838,0.92919,0.81747,0.3815,79.7,-0.2357,-0.0805,0.1552,1519.4468,0.17829,-424.27099,-424.259788,-424.258844,-424.308509,38.7,-2015.0267803681,-2026.6614247371,-2038.5163247651,-1875.6884069181 -gdb_100509,CCC(C)C(=O)C(N)=N,3.00741,0.94547,0.83511,1.8224,81.29,-0.246,-0.0506,0.1954,1486.5698,0.180863,-420.445051,-420.434305,-420.433361,-420.481424,38.775,-1963.376514578,-1975.2966755421,-1987.15157557,-1822.9588256481 -gdb_100510,CCC(C)C(=O)C(N)=O,3.03396,0.95183,0.82709,1.1191,76.22,-0.2372,-0.0616,0.1756,1468.7211,0.168665,-440.347419,-440.336757,-440.335812,-440.383725,37.884,-1914.3824943851,-1925.466813361,-1936.728089875,-1780.6603264851 -gdb_100511,CCC(O)C(=O)C(C)=O,2.63018,1.07297,0.8414,1.8619,73.56,-0.2541,-0.0956,0.1586,1416.8433,0.154995,-460.198972,-460.188288,-460.187344,-460.235756,37.085,-1833.5016043571,-1843.683565391,-1854.352473409,-1706.816949892 -gdb_100512,CCC(O)C(=O)C(N)=N,2.64782,1.08516,0.85783,3.7037,74.94,-0.2567,-0.0654,0.1914,1387.7074,0.157576,-456.373513,-456.363268,-456.362324,-456.408958,37.258,-1782.1525428871,-1792.609352863,-1803.278260881,-1654.2674637051 -gdb_100513,CCC(O)C(=O)C(N)=O,2.64082,1.10363,0.85229,2.8415,70.14,-0.255,-0.0771,0.1778,1366.7883,0.145312,-476.275101,-476.264919,-476.263974,-476.310682,36.352,-1732.6690656741,-1742.276855973,-1752.352140477,-1611.606891849 -gdb_100514,CCN(C)C(=N)C(=O)C,2.74296,1.09189,0.90999,2.0526,82.5,-0.2185,-0.0405,0.1781,1387.9478,0.179748,-420.425304,-420.414066,-420.413122,-420.463297,38.498,-1950.985094355,-1962.596520891,-1974.451420919,-1811.583970005 -gdb_100515,CCN(C)C(=[NH2+])C([O-])=O,2.79118,1.13548,0.8688,8.9282,75.15,-0.2224,-0.0292,0.1932,1347.6602,0.157844,-456.381732,-456.371714,-456.37077,-456.417073,35.969,-1787.310039358,-1797.9092938771,-1808.578201895,-1659.35969924 -gdb_100516,CCN(C)C(=O)C(=O)C,2.78061,1.11959,0.88072,2.283,78.06,-0.2328,-0.0517,0.181,1382.2388,0.167724,-440.332256,-440.321264,-440.320319,-440.369751,37.456,-1904.867575418,-1915.744816424,-1927.006092938,-1771.891515719 -gdb_100517,CCN(C)C(=O)C(=N)N,2.79309,1.15502,0.88423,0.8701,79.61,-0.2352,-0.0192,0.216,1358.559,0.170491,-436.504165,-436.493764,-436.49282,-436.540405,37.176,-1851.86691026,-1863.114381576,-1874.376285599,-1717.7431366 -gdb_100518,CCN(C)C(=O)C(=O)N,2.82541,1.14873,0.87819,0.8757,74.78,-0.2346,-0.03,0.2046,1343.7411,0.158311,-456.40978,-456.399452,-456.398508,-456.446178,36.378,-1804.9104117901,-1815.315138519,-1825.984046537,-1677.623348685 -gdb_100519,C[NH2+]C(C)C(=O)C([O-])=O,2.3114,1.25464,1.0486,11.8349,71.52,-0.1963,-0.0227,0.1736,1222.9602,0.146466,-476.216401,-476.206679,-476.205735,-476.251305,34.201,-1695.8342873741,-1705.7307318131,-1715.8066438261,-1574.347289956 -gdb_100520,COC(C)C(=O)C(C)=O,2.16022,1.35934,0.94735,0.8074,73.76,-0.2363,-0.077,0.1593,1299.3545,0.154211,-460.183561,-460.17259,-460.171646,-460.220675,37.208,-1823.8310631581,-1833.8329291091,-1844.5018371271,-1697.3534866631 -gdb_100521,COC(C)C(=O)C(N)=N,2.57819,1.12441,0.95613,2.9075,74.6,-0.2387,-0.0568,0.1819,1318.2618,0.156858,-456.358451,-456.347997,-456.347053,-456.394169,37.208,-1772.7010023291,-1783.026662924,-1793.695570942,-1644.987233104 -gdb_100522,COC(C)C(=O)C(N)=O,3.06514,1.00931,0.8656,0.6232,69.98,-0.2402,-0.0647,0.1754,1379.0987,0.144488,-476.257736,-476.247295,-476.246351,-476.293863,36.302,-1721.7723718891,-1731.2176373571,-1741.2935493701,-1601.0528179781 -gdb_100523,NC(=N)C(=O)C(O)CO,2.12911,1.3828,0.89078,0.6311,67.36,-0.2435,-0.0708,0.1727,1263.3823,0.134904,-492.290666,-492.280996,-492.280052,-492.325592,35.33,-1593.832071915,-1602.871966569,-1612.354882577,-1478.736253662 -gdb_100524,NC(=O)C(=O)C(O)CO,2.1088,1.46825,0.91417,4.7614,63.46,-0.2535,-0.0906,0.1629,1216.7472,0.122575,-512.198685,-512.189272,-512.188328,-512.23337,34.067,-1548.384105081,-1556.696716804,-1565.586636807,-1439.874621292 -gdb_100525,CC(C)C(=O)C(C)CO,2.84469,0.85729,0.83362,1.2377,82.2,-0.2367,-0.0107,0.226,1566.2659,0.20219,-425.451407,-425.439746,-425.438802,-425.489124,40.975,-2127.8974517071,-2141.0211749331,-2154.0620669711,-1975.312363267 -gdb_100526,CC(C)C(=O)C(O)CO,2.63612,0.92422,0.8504,2.4808,75.7,-0.2559,-0.0337,0.2222,1489.3106,0.179633,-461.382941,-461.372146,-461.371202,-461.419662,38.575,-1948.6011876641,-1960.490600687,-1972.345500715,-1808.50603836 -gdb_100527,CC(CO)C(=O)N(C)C,2.89838,0.94723,0.82502,2.0894,80.7,-0.2352,0.033,0.2682,1498.1222,0.191565,-441.50939,-441.497851,-441.496907,-441.546694,39.809,-2015.6781347101,-2027.989233781,-2040.4371298141,-1869.21125902 -gdb_100528,CC(O)C(=O)C(C)CO,2.83911,0.87539,0.83825,2.4511,75.38,-0.2591,-0.0273,0.2319,1500.9431,0.178985,-461.379634,-461.368488,-461.367544,-461.41702,39.226,-1946.5260154011,-1958.1951727651,-1970.0500727931,-1806.848159582 -gdb_100529,CC(O)C(=O)C(O)CO,2.72033,1.00932,0.81017,0.5461,68.89,-0.2653,-0.0498,0.2156,1415.6482,0.156397,-497.307215,-497.297018,-497.296074,-497.342747,36.962,-1764.7492082811,-1775.236138689,-1785.905046707,-1637.022888876 -gdb_100530,CCC(C)C(=O)C(C)C,2.75065,0.86621,0.82887,2.3973,89.35,-0.2334,-0.0077,0.2257,1628.2556,0.225587,-389.529288,-389.51738,-389.516435,-389.56753,42.24,-2313.1017129851,-2327.8481744851,-2342.074431024,-2147.73112867 -gdb_100531,CCC(C)C(=O)C(C)O,2.56139,0.87755,0.8742,2.9314,82.63,-0.257,-0.0242,0.2328,1552.3697,0.202452,-425.458269,-425.446921,-425.445977,-425.495812,40.475,-2132.203418465,-2145.523552008,-2158.5644440461,-1979.5091434591 -gdb_100532,CCC(C)C(=O)N(C)C,2.81687,0.93564,0.82767,3.2562,87.97,-0.2333,0.035,0.2682,1565.5514,0.21483,-405.586546,-405.574679,-405.573735,-405.624917,41.091,-2200.4274519631,-2214.3104610791,-2227.944349122,-2041.515190276 -gdb_100533,CCC(O)C(=O)C(C)C,2.49868,0.9513,0.84185,2.7623,82.93,-0.2569,-0.0251,0.2317,1545.6101,0.202555,-425.459887,-425.448599,-425.447655,-425.497518,40.373,-2133.218728027,-2146.57651211,-2159.617404148,-1980.579673813 -gdb_100534,CCC(O)C(=O)C(C)O,2.55819,0.99217,0.8241,1.8832,76.04,-0.2726,-0.039,0.2335,1481.444,0.179088,-461.386484,-461.375699,-461.374755,-461.422876,38.895,-1950.8244520511,-1962.720140164,-1974.575040192,-1810.522852286 -gdb_100535,CCC(O)C(=O)N(C)C,2.5481,1.06894,0.84449,4.1475,80.89,-0.2467,0.0218,0.2685,1464.473,0.192059,-441.518582,-441.507531,-441.506586,-441.555012,39.101,-2021.4461974381,-2034.063520901,-2046.5107894251,-1874.430878882 -gdb_100536,CCN(C)C(=O)C(C)C,2.67672,1.01312,0.8832,3.3344,87.15,-0.2306,0.0328,0.2634,1497.0559,0.215199,-405.589494,-405.57787,-405.576926,-405.627108,40.927,-2202.277348495,-2216.3128422981,-2229.946730341,-2042.890062495 -gdb_100537,CCN(C)C(=O)C(C)O,2.72745,1.06159,0.86619,4.2673,80.14,-0.2448,0.0224,0.2673,1436.4496,0.192033,-441.519903,-441.508929,-441.507985,-441.556383,39.154,-2022.275136827,-2034.9407784831,-2047.388674516,-1875.291193721 -gdb_100538,CCN(C)C(=O)N(C)C,2.76501,1.12878,0.89546,3.0982,84.65,-0.2245,0.053,0.2775,1417.7511,0.204023,-421.634627,-421.623247,-421.622303,-421.671191,39.915,-2081.9945408481,-2095.293966594,-2108.334858632,-1928.325744365 -gdb_100539,CN(C)C(=O)C(O)CO,2.02754,1.3354,0.93038,3.5528,73.48,-0.2425,0.0171,0.2596,1317.5941,0.168938,-477.438502,-477.42773,-477.426786,-477.474946,37.703,-1834.8620438691,-1845.876709346,-1857.138613369,-1700.970448539 -gdb_100540,COC(C)C(=O)C(C)C,2.00329,1.21885,1.01462,1.633,82.43,-0.2302,-0.0196,0.2106,1371.5886,0.201939,-425.443232,-425.431707,-425.430762,-425.480436,40.56,-2122.7675656321,-2135.976630082,-2149.016894611,-1969.860565075 -gdb_100541,COC(C)C(=O)C(C)O,2.35142,1.16754,0.86011,3.7053,75.88,-0.2602,-0.0286,0.2315,1404.5463,0.178292,-461.372823,-461.361778,-461.360834,-461.409584,38.998,-1942.2520516021,-1953.984587375,-1965.839487403,-1802.1820026581 -gdb_100542,COC(C)C(=O)N(C)C,2.36904,1.23603,0.87883,3.5021,81.11,-0.2335,0.0237,0.2572,1399.6813,0.190975,-441.500747,-441.489305,-441.488361,-441.537853,39.406,-2010.2545744231,-2022.626541867,-2035.0744379,-1863.663451951 -gdb_100543,CC(CO)C(=O)C1CC1,3.71067,0.84875,0.77844,1.2178,80.17,-0.2407,-0.0115,0.2292,1538.1876,0.180559,-424.232921,-424.222589,-424.221645,-424.269137,36.935,-1991.138140247,-2003.3187174461,-2015.1736174741,-1850.98212257 -gdb_100544,CC(CO)C(=O)C1CN1,3.66184,0.84586,0.7952,1.8926,76.86,-0.2542,-0.0254,0.2288,1504.1708,0.169573,-440.272642,-440.262509,-440.261564,-440.308558,35.809,-1867.4592538921,-1878.875525129,-1890.136801643,-1733.492357482 -gdb_100545,CC(CO)C(=O)C1CO1,2.94888,1.01244,0.86098,0.898,71.94,-0.2486,-0.0293,0.2193,1374.6413,0.156535,-460.145061,-460.135082,-460.134138,-460.180627,35.286,-1799.6719666581,-1810.2963215371,-1820.9652295551,-1672.223006231 -gdb_100546,CC(CO)C(=O)N1CC1,2.87577,0.96801,0.87731,2.1897,77.09,-0.2458,0.002,0.2478,1419.1863,0.168983,-440.27879,-440.268497,-440.267553,-440.315597,35.948,-1871.3171792241,-1882.633049021,-1893.8949530441,-1737.909393333 -gdb_100547,CCC(C)C(=O)C1CC1,3.58402,0.84513,0.77915,2.4716,87.43,-0.2376,-0.0089,0.2287,1605.8695,0.203998,-388.310694,-388.300139,-388.299195,-388.347192,38.18,-2176.2746305531,-2190.0930062421,-2203.13389828,-2023.1806323141 -gdb_100548,CCC(C)C(=O)C1CN1,3.70459,0.86262,0.77424,2.4899,83.78,-0.2531,-0.023,0.23,1567.5597,0.19294,-404.350765,-404.3404,-404.339455,-404.386982,37.088,-2052.8153723481,-2065.8637944941,-2078.311063018,-1905.922418047 -gdb_100549,CCC(C)C(=O)C1CO1,2.57351,1.00822,0.9248,1.871,79.19,-0.2447,-0.0258,0.2189,1415.416,0.17983,-424.225956,-424.215639,-424.214694,-424.26209,36.613,-1986.7675400621,-1998.9575298961,-2010.8118024151,-1846.5600666471 -gdb_100550,CCC(C)C(=O)N1CC1,2.74288,0.98578,0.87195,2.7622,84.23,-0.2421,0.0063,0.2484,1476.1986,0.192427,-404.357327,-404.346837,-404.345893,-404.393981,37.203,-2056.9330864061,-2069.9030699271,-2082.35096596,-1910.3143535381 -gdb_100551,CCC(O)C(=O)C1CC1,3.07321,0.94686,0.79901,3.1551,81.06,-0.2594,-0.0246,0.2348,1508.7056,0.180905,-424.241798,-424.231856,-424.230912,-424.277363,36.346,-1996.7085376401,-2009.133843349,-2020.988743377,-1856.144011604 -gdb_100552,CCC(O)C(=O)C1CN1,3.21465,0.92722,0.8014,1.6445,77.92,-0.2634,-0.0384,0.225,1488.9978,0.169786,-440.280233,-440.270426,-440.269482,-440.315661,35.358,-1872.2226747111,-1883.843513882,-1895.105417905,-1737.949553909 -gdb_100553,CCC(O)C(=O)C1CO1,2.22587,1.27703,0.90229,2.6456,72.7,-0.267,-0.0435,0.2235,1317.349,0.156724,-460.152932,-460.143258,-460.142314,-460.187986,34.819,-1804.6110899971,-1815.426835121,-1826.095743139,-1676.8408449621 -gdb_100554,CCC(O)C(=O)N1CC1,2.70461,1.12384,0.84331,3.6933,77.23,-0.2564,-0.0096,0.2468,1395.6314,0.169369,-440.284832,-440.274984,-440.27404,-440.320599,35.384,-1875.1085886021,-1886.703699904,-1897.965603927,-1741.048193351 -gdb_100555,CCN(C)C(=O)C1CC1,3.18362,0.99702,0.86535,3.3262,85.32,-0.2303,0.0305,0.2608,1454.4213,0.193295,-404.370217,-404.359721,-404.358777,-404.407565,36.997,-2065.021677416,-2077.987895883,-2090.435791916,-1918.838435794 -gdb_100556,CCN(C)C(=O)C1CN1,3.39207,0.9808,0.85121,3.8386,81.78,-0.2417,0.0169,0.2586,1439.9275,0.182452,-420.41149,-420.401302,-420.400358,-420.447855,35.828,-1942.3166850291,-1954.586996015,-1966.441896043,-1801.893976027 -gdb_100557,CCN(C)C(=O)C1CO1,2.96954,1.08007,0.92308,2.6374,76.99,-0.2382,0.0123,0.2504,1351.2986,0.169059,-440.284391,-440.274113,-440.273169,-440.32112,35.475,-1874.8318571331,-1886.157139565,-1897.419043588,-1741.37512554 -gdb_100558,CCN(C)C(=O)N1CC1,3.267,1.0907,0.89876,2.8235,81.43,-0.2324,0.042,0.2743,1370.7144,0.181718,-420.41461,-420.404406,-420.403462,-420.450651,35.978,-1944.274513109,-1956.534783951,-1968.389683979,-1803.648491191 -gdb_100559,COC(C)C(=O)C1CC1,2.76537,1.04339,0.83974,2.4049,81.16,-0.2404,-0.0151,0.2253,1455.2922,0.179962,-424.225274,-424.214937,-424.213993,-424.26233,36.569,-1986.3395789241,-1998.517018578,-2010.371918606,-1846.7106688071 -gdb_100560,COC(C)C(=O)C1CN1,3.74451,0.90646,0.81053,3.3577,77.51,-0.2522,-0.0246,0.2276,1476.7679,0.168746,-440.260444,-440.250283,-440.249339,-440.296531,35.51,-1859.8048991101,-1871.203600095,-1882.465504118,-1725.945306739 -gdb_100561,COC(C)C(=O)C1CO1,2.45685,1.1566,1.05221,2.6409,72.57,-0.2401,-0.0328,0.2073,1260.886,0.155826,-460.139005,-460.129021,-460.128077,-460.174427,34.989,-1795.8717721541,-1806.492989488,-1817.161897506,-1668.332450431 -gdb_100562,COC(C)C(=O)N1CC1,2.72167,1.10305,0.9834,3.4354,77.53,-0.2398,-0.0005,0.2392,1321.2836,0.168495,-440.269249,-440.259089,-440.258145,-440.305197,35.562,-1865.3301158551,-1876.7294443491,-1887.991348372,-1731.3832997331 -gdb_100563,OCC(O)C(=O)C1CC1,3.25134,0.938,0.80133,2.9154,73.8,-0.2556,-0.0334,0.2222,1446.0396,0.157979,-460.164936,-460.155465,-460.154521,-460.200118,34.539,-1812.1437080331,-1823.086837484,-1833.755745502,-1684.45378415 -gdb_100564,OCC(O)C(=O)C1CN1,2.33805,1.21442,0.88959,2.3248,70.32,-0.2612,-0.0387,0.2225,1307.768,0.146712,-476.201181,-476.191802,-476.190858,-476.235946,33.857,-1686.2836003941,-1696.39528042,-1706.471192433,-1564.709379225 -gdb_100565,OCC(O)C(=O)C1CO1,2.32955,1.2676,0.91433,2.8027,65.49,-0.2612,-0.0522,0.209,1254.4217,0.133769,-496.075974,-496.06679,-496.065846,-496.110579,32.997,-1619.9860195261,-1629.3315110631,-1638.814427071,-1505.04896105 -gdb_100566,OCC(O)C(=O)N1CC1,2.95265,1.03508,0.85755,3.4674,70.41,-0.2538,-0.014,0.2398,1358.0952,0.146526,-476.210586,-476.201229,-476.200285,-476.24554,33.571,-1692.1853225391,-1702.310807763,-1712.386719776,-1570.729700571 -gdb_100567,CC(CO)C(=O)CC#C,3.15813,0.90554,0.77995,1.284,77.42,-0.243,-0.0238,0.2192,1477.526,0.155084,-423.002977,-422.992225,-422.99128,-423.039742,37.771,-1847.188830665,-1857.328748596,-1867.997029105,-1720.748277201 -gdb_100568,CC(CO)C(=O)CC#N,3.17585,0.90843,0.77888,3.9074,72.68,-0.2683,-0.0437,0.2246,1450.0196,0.144784,-439.1097,-439.099324,-439.09838,-439.14635,35.673,-1765.554302328,-1775.04098339,-1785.116895403,-1645.418959296 -gdb_100569,CCC(C)C(=O)CC#C,2.35328,0.99558,0.84569,2.1465,84.56,-0.2404,-0.0192,0.2212,1486.8651,0.178484,-387.083,-387.071954,-387.07101,-387.120477,39.06,-2033.7372162211,-2045.4703795031,-2057.325279531,-1894.6285110651 -gdb_100570,CCC(C)C(=O)CC#N,2.36238,1.01782,0.83884,2.1458,79.81,-0.2637,-0.0365,0.2272,1455.8298,0.168083,-403.189948,-403.179244,-403.1783,-403.227289,37.052,-1952.2438774091,-1963.3024685161,-1974.564372539,-1819.427204996 -gdb_100571,CCC(O)C(=O)CC#C,1.9044,1.26719,0.87358,2.5195,77.54,-0.2614,-0.0335,0.2279,1372.9998,0.155326,-423.013029,-423.002647,-423.001703,-423.049042,37.291,-1853.4965511331,-1863.868647394,-1874.537555412,-1726.584110901 -gdb_100572,CCC(O)C(=O)CC#N,1.90801,1.28373,0.87779,2.5622,73.01,-0.2799,-0.052,0.2279,1342.6651,0.144846,-439.118442,-439.108351,-439.107407,-439.154429,35.374,-1771.0399860061,-1780.705507133,-1790.781419146,-1650.488604507 -gdb_100573,CCN(C)C(=O)CC#C,3.41402,0.89844,0.76643,3.7894,82.89,-0.2379,0.0282,0.2661,1531.1195,0.167634,-403.142046,-403.131105,-403.13016,-403.179754,37.942,-1922.184941291,-1933.094812765,-1944.356089279,-1789.598564681 -gdb_100574,CCN(C)C(=O)CC#N,3.45469,0.89678,0.75991,7.049,78.12,-0.2545,0.0117,0.2661,1507.6442,0.157594,-419.249632,-419.239167,-419.238223,-419.286327,35.838,-1841.0919532211,-1851.4113387261,-1862.080246744,-1714.2472839611 -gdb_100575,COC(C)C(=O)CC#C,3.17549,0.90479,0.73422,3.1486,79.03,-0.2452,-0.0187,0.2265,1548.7026,0.154104,-422.997973,-422.987171,-422.986227,-423.035062,37.596,-1844.0487756291,-1854.1573181101,-1864.826226128,-1717.811535081 -gdb_100576,COC(C)C(=O)CC#N,3.16911,0.90856,0.73675,6.5162,73.94,-0.2681,-0.0377,0.2304,1515.1117,0.143869,-439.105426,-439.095005,-439.094061,-439.14229,35.511,-1762.8723288621,-1772.3307720191,-1782.406684032,-1642.8712727561 -gdb_100577,OCC(O)C(=O)CC#C,2.53339,1.04362,0.78659,2.6216,71.29,-0.2631,-0.0317,0.2315,1412.8839,0.13194,-458.933605,-458.923543,-458.922599,-458.969315,35.89,-1667.3240434681,-1676.119209612,-1685.60212562,-1553.336406109 -gdb_100578,OCC(O)C(=O)CC#N,2.53112,1.05394,0.79186,5.3783,66.45,-0.2815,-0.05,0.2315,1377.2964,0.121609,-475.039983,-475.030282,-475.029338,-475.075443,33.898,-1585.4730245261,-1593.605541166,-1602.495461169,-1477.705883884 -gdb_100579,CC(CO)C(=N)NC=O,4.0292,0.79494,0.72038,3.2522,74.5,-0.2512,-0.0218,0.2295,1563.525,0.158145,-456.373428,-456.363168,-456.362224,-456.409408,35.999,-1782.099204622,-1792.546601963,-1803.215509981,-1654.5498427551 -gdb_100580,CC(CO)C(=O)CC=O,3.31673,0.83776,0.72535,2.2686,73.41,-0.2501,-0.0436,0.2065,1545.1412,0.155223,-460.183959,-460.1733,-460.172356,-460.221235,36.458,-1824.0808117401,-1834.278460499,-1844.947368517,-1697.7048917031 -gdb_100581,CC(CO)C(=O)NC=N,3.24894,0.78314,0.7091,1.1083,77.36,-0.2564,-0.0216,0.2348,1627.1283,0.15835,-456.379769,-456.369425,-456.368481,-456.416436,36.121,-1786.0782391911,-1796.472925776,-1807.141833794,-1658.9599760071 -gdb_100582,CC(CO)C(=O)NC=O,4.09416,0.78683,0.72101,4.4205,70.99,-0.249,-0.0309,0.218,1556.1473,0.145133,-476.266658,-476.256269,-476.255325,-476.303308,35.418,-1727.3710071871,-1736.848903123,-1746.924815136,-1606.9796404831 -gdb_100583,CC(CO)C(=O)OC=N,4.11623,0.78041,0.70272,1.987,71.87,-0.2739,-0.0241,0.2498,1590.7126,0.144939,-476.251405,-476.241064,-476.24012,-476.287849,35.277,-1717.7996124101,-1727.307628778,-1737.383540791,-1597.278978852 -gdb_100584,CCC(C)C(=N)NC=O,3.88252,0.78947,0.72305,4.442,81.78,-0.2488,-0.0198,0.229,1632.4927,0.181599,-420.450553,-420.440086,-420.439142,-420.486792,37.214,-1966.8290690961,-1978.9243050711,-1990.779205099,-1826.3272939601 -gdb_100585,CCC(C)C(=O)CC=O,3.25457,0.83705,0.72597,2.2942,80.66,-0.2478,-0.0421,0.2057,1609.6707,0.178712,-424.262194,-424.251312,-424.250368,-424.299715,37.695,-2009.5072112041,-2021.342658453,-2033.197558481,-1870.1700927721 -gdb_100586,CCC(C)C(=O)NC=N,3.01443,0.80792,0.71174,1.7407,84.43,-0.2538,-0.0158,0.238,1676.6221,0.181612,-420.458319,-420.447672,-420.446728,-420.495281,37.451,-1971.7023039901,-1983.6845883451,-1995.5394883731,-1831.654217861 -gdb_100587,CCC(C)C(=O)NC=O,3.92862,0.77826,0.72782,5.4923,78.28,-0.2464,-0.0289,0.2176,1624.3779,0.16852,-440.344542,-440.333884,-440.33294,-440.382024,36.685,-1912.5771509921,-1923.6639800041,-1934.9258840271,-1779.5929336761 -gdb_100588,CCC(C)C(=O)OC=N,3.9596,0.77688,0.7046,1.15,79.07,-0.2728,-0.0219,0.251,1659.0908,0.16841,-440.329987,-440.319412,-440.318467,-440.366773,36.533,-1903.4437574971,-1914.5826697561,-1925.8439462701,-1770.0227939171 -gdb_100589,CCC(N)C(=O)NC=O,3.3331,0.85091,0.73844,4.6379,75.08,-0.2431,-0.0335,0.2096,1559.4152,0.157951,-456.390981,-456.380564,-456.37962,-456.427349,36.119,-1793.1138700991,-1803.462748527,-1814.131656545,-1665.807981724 -gdb_100590,CCC(N)C(=O)OC=N,2.93489,0.88952,0.73652,1.7732,75.82,-0.2442,-0.0244,0.2198,1569.572,0.157594,-456.372991,-456.362577,-456.361633,-456.409481,36.07,-1781.8249831891,-1792.175744144,-1802.844652162,-1654.595650912 -gdb_100591,CCC(O)C(=N)NC=O,4.12391,0.8291,0.70908,3.6814,74.9,-0.2495,-0.0239,0.2257,1576.7758,0.158415,-456.380835,-456.370878,-456.369934,-456.416448,35.529,-1786.747163785,-1797.384696353,-1808.053604371,-1658.967506115 -gdb_100592,CCC(O)C(=O)CC=O,2.19545,1.08276,0.79046,1.3781,74.01,-0.2633,-0.0558,0.2075,1452.3403,0.155411,-460.19164,-460.18126,-460.180316,-460.228486,36.039,-1828.9007083691,-1839.273432139,-1849.942340157,-1702.254959462 -gdb_100593,CCC(O)C(=O)NC=N,3.94041,0.79708,0.68658,1.8492,77.44,-0.2509,-0.0191,0.2318,1641.7682,0.158273,-456.386571,-456.376441,-456.375497,-456.422387,35.909,-1790.3465554091,-1800.8755289201,-1811.5444369381,-1662.694282066 -gdb_100594,CCC(O)C(=O)NC=O,3.508,0.86058,0.7341,4.8329,71.76,-0.2649,-0.0432,0.2217,1533.5202,0.145397,-476.273893,-476.263899,-476.262955,-476.309762,34.897,-1731.9110348021,-1741.636796793,-1751.712708806,-1611.0295835691 -gdb_100595,CCC(O)C(=O)OC=N,3.02885,0.89752,0.72838,1.3438,72.44,-0.276,-0.0348,0.2412,1548.2501,0.144985,-476.256828,-476.246682,-476.245738,-476.292971,35.059,-1721.2025937171,-1730.83297434,-1740.908886353,-1600.49307995 -gdb_100596,CCN(C)C(=O)CC=O,3.32309,0.84358,0.73658,5.077,77.96,-0.2437,-0.0171,0.2266,1579.674,0.167794,-440.32368,-440.312805,-440.311861,-440.361594,36.708,-1899.4860582341,-1910.4367177931,-1921.698621816,-1766.772924806 -gdb_100597,CCN(C)C(=O)NC=N,3.56545,0.86799,0.74925,3.1003,81.85,-0.2399,0.0089,0.2488,1560.9405,0.1704,-436.511818,-436.501202,-436.500258,-436.548734,36.586,-1856.669236637,-1867.781793518,-1879.043697541,-1722.9696590611 -gdb_100598,CCN(C)C(=O)NC=O,3.23494,0.96021,0.80271,6.4259,76.09,-0.2451,-0.0054,0.2397,1454.8531,0.157565,-456.397866,-456.387347,-456.386403,-456.434799,35.711,-1797.4342695641,-1807.719142074,-1818.388050092,-1670.482923774 -gdb_100599,CCN(C)C(=O)OC=N,3.57276,0.90565,0.77551,2.2691,77.14,-0.2506,0.0056,0.2562,1503.9435,0.157705,-456.388059,-456.377592,-456.376647,-456.424904,35.408,-1791.280288801,-1801.597791779,-1812.266072288,-1664.273722219 -gdb_100600,CNC(C)C(=O)OC=N,4.06566,0.78676,0.72781,1.4531,76.09,-0.2251,-0.0243,0.2008,1607.8048,0.15712,-456.364747,-456.354321,-456.353377,-456.401286,35.89,-1776.6517989931,-1786.9950298401,-1797.6639378581,-1649.453214657 -gdb_100601,COC(C)C(=N)NC=O,2.54333,1.05371,0.92593,3.8925,74.73,-0.2495,-0.0238,0.2257,1355.2624,0.157907,-456.371357,-456.361241,-456.360296,-456.406999,35.386,-1780.799633483,-1791.33739212,-1802.005672629,-1653.038173574 -gdb_100602,COC(C)C(=O)CC=O,2.89585,0.87382,0.71702,4.6687,73.55,-0.246,-0.0313,0.2147,1582.1329,0.153955,-460.176626,-460.165773,-460.164829,-460.21487,36.436,-1819.4792882431,-1829.555200256,-1840.224108274,-1693.7107969181 -gdb_100603,COC(C)C(=O)NC=N,2.24326,1.07583,0.87862,1.5651,76.96,-0.2485,-0.0192,0.2294,1409.7999,0.157948,-456.37647,-456.366277,-456.365333,-456.412225,35.612,-1784.0080870001,-1794.497527444,-1805.166435462,-1656.317535608 -gdb_100604,COC(C)C(=O)NC=O,2.54576,1.05788,0.89161,5.1709,71.2,-0.2445,-0.0331,0.2114,1361.4174,0.145098,-476.263963,-476.25382,-476.252875,-476.299874,34.741,-1725.6798704321,-1735.3121335821,-1745.3874180861,-1604.824774577 -gdb_100605,COC(C)C(=O)OC=N,2.48429,1.12855,0.81709,0.7292,72.38,-0.2579,-0.0304,0.2275,1402.1409,0.144322,-476.240824,-476.230465,-476.229521,-476.277629,35.015,-1711.1599396811,-1720.6566608871,-1730.7325729,-1590.865836872 -gdb_100606,NC(CO)C(=O)NC=O,3.59151,0.84325,0.73629,3.5756,67.94,-0.2531,-0.0415,0.2116,1496.5899,0.135345,-492.315976,-492.306215,-492.305271,-492.35163,33.996,-1609.714324705,-1618.69711604,-1628.180032048,-1495.075333004 -gdb_100607,NC(CO)C(=O)OC=N,3.09835,0.88084,0.73258,0.7933,68.91,-0.2429,-0.0313,0.2116,1511.6649,0.134625,-492.295489,-492.28555,-492.284606,-492.331231,34.44,-1596.858547822,-1605.729642555,-1615.212558563,-1482.274776913 -gdb_100608,OCC(O)C(=N)NC=O,3.76697,0.85408,0.77045,3.7174,67.66,-0.2526,-0.0243,0.2284,1454.0497,0.135757,-492.305561,-492.29617,-492.295226,-492.340581,33.542,-1603.1788184701,-1612.393788135,-1621.876704143,-1488.141986063 -gdb_100609,OCC(O)C(=O)CC=O,2.49518,0.97925,0.7502,3.305,66.16,-0.2553,-0.0435,0.2117,1457.8374,0.131888,-496.112471,-496.102404,-496.10146,-496.148844,34.74,-1642.8882154991,-1651.679616589,-1661.162532597,-1529.060592935 -gdb_100610,OCC(O)C(=O)NC=N,2.36093,1.13638,0.79117,1.4994,69.85,-0.2633,-0.0258,0.2375,1386.4915,0.135554,-492.312105,-492.302673,-492.301729,-492.346746,33.833,-1607.2852373661,-1616.474479162,-1625.95739517,-1492.010579048 -gdb_100611,OCC(O)C(=O)NC=O,2.49989,1.14789,0.81291,5.2889,64.08,-0.26,-0.0398,0.2201,1332.6015,0.122836,-512.200292,-512.190985,-512.190041,-512.234962,32.864,-1549.3925120441,-1557.771639721,-1566.661559724,-1440.8736156201 -gdb_100612,OCC(O)C(=O)OC=N,3.2452,0.88182,0.72861,2.6768,65.35,-0.2685,-0.0418,0.2266,1489.8866,0.122052,-512.178884,-512.169255,-512.168311,-512.214433,33.257,-1535.9587993721,-1544.135869151,-1553.025789154,-1427.9914833591 -gdb_100613,CCN(C)C(=NC)C#N,2.19546,1.28454,0.90351,3.0668,86.65,-0.2262,-0.035,0.1911,1362.3033,0.168778,-399.340972,-399.330013,-399.329069,-399.377716,37.467,-1886.137686786,-1897.035635589,-1908.297539612,-1752.586201334 -gdb_100614,CC(CO)C(C#C)C#C,2.09112,1.20829,0.80506,1.375,83.31,-0.2616,0.0322,0.2939,1409.6786,0.154784,-385.812434,-385.80168,-385.800736,-385.848208,39,-1864.297236041,-1874.436526463,-1885.105434481,-1737.49084483 -gdb_100615,CC(CO)C(C#C)C#N,2.12273,1.20907,0.81009,3.0251,78.2,-0.2787,0.0122,0.2909,1381.6881,0.144535,-401.919588,-401.909189,-401.908245,-401.955222,36.873,-1782.933164083,-1792.4060399471,-1802.48195196,-1662.416295579 -gdb_100616,CCC(C)C(C#C)C#C,2.06099,1.19903,0.80186,0.6111,90.65,-0.26,0.0335,0.2934,1470.5696,0.178339,-349.891191,-349.88026,-349.879316,-349.92717,40.201,-2050.051195203,-2061.8571495291,-2073.712049557,-1910.258505237 -gdb_100617,CCC(C)C(C#C)C#N,2.06155,1.20728,0.8046,3.9167,85.4,-0.2843,0.0135,0.2979,1442.7965,0.168043,-365.998743,-365.988149,-365.987205,-366.034656,38.098,-1968.9368718271,-1980.0651164331,-1991.327020456,-1835.4801402341 -gdb_100618,CCC(C)C(C#N)C#N,2.08609,1.20994,0.80909,4.683,80.41,-0.3327,-0.0086,0.3241,1415.3659,0.157751,-382.102684,-382.092457,-382.091512,-382.138321,36.077,-1885.5566134521,-1896.0259736081,-1906.694254117,-1758.3040633421 -gdb_100619,CCC(O)C(C#C)C#C,2.10309,1.21195,0.81027,1.5348,83.59,-0.2549,0.0327,0.2876,1423.7912,0.154565,-385.816739,-385.806004,-385.80506,-385.85256,39.05,-1866.998662286,-1877.149875379,-1887.818783397,-1740.221763998 -gdb_100620,CCC(O)C(C#C)C#N,2.29888,1.12968,0.89732,2.9828,78.26,-0.2769,0.0094,0.2863,1358.6277,0.144446,-401.925236,-401.914926,-401.913982,-401.960777,36.743,-1786.4773349151,-1796.00605908,-1806.081971093,-1665.902108074 -gdb_100621,CCN(C)C(C#C)C#N,2.23549,1.16806,0.91379,3.2061,82.39,-0.2409,0.0037,0.2447,1355.6605,0.156419,-382.026624,-382.016178,-382.015234,-382.062256,37.142,-1837.8282789121,-1848.1602145971,-1858.829122615,-1710.572591257 -gdb_100622,CCN(C)C(C#N)C#N,2.15542,1.28159,0.85207,4.8327,77.81,-0.2591,-0.0243,0.2348,1345.6467,0.145691,-398.125465,-398.115368,-398.114424,-398.161117,35.176,-1751.2477246371,-1760.90948071,-1770.985392723,-1630.381961129 -gdb_100623,COC(C)C(C#C)C#C,2.07249,1.31274,0.85064,1.3724,83.58,-0.2515,0.0343,0.2858,1370.3178,0.154064,-385.806862,-385.795998,-385.795054,-385.843248,38.698,-1860.8007558931,-1870.871020325,-1881.539928343,-1734.3784001901 -gdb_100624,COC(C)C(C#C)C#N,2.07179,1.32131,0.85244,3.8016,78.48,-0.2699,0.0139,0.2838,1344.2523,0.143799,-401.913663,-401.903172,-401.902227,-401.94981,36.6,-1779.2151732581,-1788.630318294,-1798.705602798,-1659.020216871 -gdb_100625,NC(CO)C(C#C)C#N,2.12657,1.22223,0.81316,5.0111,75.15,-0.2666,0.0047,0.2712,1354.9226,0.134443,-417.96844,-417.958565,-417.957621,-418.003479,35.67,-1664.984062407,-1673.896572734,-1683.379488742,-1550.471200015 -gdb_100626,NC(C[NH3+])[C-](C#N)C#N,1.704,0.96831,0.63516,6.8675,82.21,-0.2678,-0.0819,0.186,1707.5187,0.132603,-414.18909,-414.177113,-414.176169,-414.227809,39.39,-1642.5688134181,-1650.1616723181,-1659.644588326,-1530.00499398 -gdb_100627,[NH3+]CC(O)[C-](C#N)C#N,2.28648,1.13834,0.88161,14.3284,79.57,-0.1725,-0.0246,0.1479,1312.4397,0.124236,-434.023921,-434.01451,-434.013566,-434.058834,33.472,-1551.194717892,-1559.509212142,-1568.3991321451,-1442.980163333 -gdb_100628,OCC(O)C(C#C)C#C,2.13576,1.22096,0.81154,1.9236,76.12,-0.26,0.0255,0.2854,1363.1331,0.131744,-421.73875,-421.728555,-421.727611,-421.774054,37.135,-1681.726630036,-1690.438964992,-1699.921881,-1567.740247695 -gdb_100629,OCC(O)C(C#C)C#N,1.96443,1.21751,1.05303,3.7346,70.78,-0.2706,0.0084,0.279,1234.9781,0.121304,-437.846148,-437.836215,-437.83527,-437.881246,35.325,-1600.5156702741,-1608.503232335,-1617.392524829,-1492.777395046 -gdb_100630,CC(C)(C#C)C(O)CO,2.48013,1.0882,0.95743,2.3122,80.29,-0.2553,0.0515,0.3069,1341.8602,0.178689,-424.185649,-424.174762,-424.173818,-424.221012,40.74,-1961.4745347991,-1973.3068445031,-1985.161744531,-1820.783251945 -gdb_100631,CC(C)(C#N)C(O)CO,2.49353,1.09243,0.9612,4.0361,75.09,-0.2732,0.0337,0.307,1315.5447,0.16846,-440.29391,-440.283361,-440.282417,-440.329153,38.669,-1880.805115304,-1891.9603427971,-1903.2222468201,-1746.4159053371 -gdb_100632,CC(CO)C(C)(C)C#C,2.40753,1.07535,0.94049,1.7613,87.49,-0.2584,0.0588,0.3172,1392.3805,0.201637,-388.256642,-388.24514,-388.244196,-388.29289,42.612,-2142.356514085,-2155.580638751,-2168.621530789,-1989.105638596 -gdb_100633,CC(CO)C(C)(C)C#N,2.41741,1.08485,0.94509,4.9934,82.07,-0.2776,0.0418,0.3193,1363.1145,0.191463,-404.366261,-404.355107,-404.354162,-404.402262,40.502,-2062.5392518121,-2075.092569357,-2087.539837881,-1915.510755567 -gdb_100634,CC(CO)C(C)(N)C#N,2.48337,1.08956,0.94807,3.9872,78.86,-0.2641,0.0334,0.2975,1338.0511,0.180657,-420.412999,-420.402001,-420.401057,-420.448741,40.005,-1943.2635961101,-1955.025624806,-1966.880524834,-1802.449949001 -gdb_100635,CC(CO)C(C)(O)C#C,2.51676,1.09139,0.94475,0.3327,80.38,-0.2615,0.0358,0.2973,1344.1041,0.177917,-424.185555,-424.174314,-424.17337,-424.221315,41.429,-1961.4155489531,-1973.025720471,-1984.880620499,-1820.973387172 -gdb_100636,CC(CO)C(C)(O)C#N,2.51944,1.09891,0.94939,4.0355,75.18,-0.2772,0.0178,0.295,1316.6137,0.167588,-440.29299,-440.282097,-440.281153,-440.328649,39.343,-1880.227807024,-1891.1671714211,-1902.429075444,-1746.099640801 -gdb_100637,CC(N)(C#N)C(N)CO,2.47516,1.10894,0.95956,2.0865,75.49,-0.2582,0.0233,0.2815,1306.3613,0.170376,-436.463341,-436.452823,-436.451879,-436.498382,38.95,-1826.249482844,-1837.4235356071,-1848.68543963,-1691.373325893 -gdb_100638,CC(N)(C#N)C(O)CO,2.60151,1.09454,0.96753,4.0454,72.08,-0.2713,0.03,0.3013,1287.7272,0.157593,-456.342175,-456.331762,-456.330817,-456.377199,38.144,-1762.487665845,-1772.8390543091,-1783.507334818,-1634.338405374 -gdb_100639,CC(O)(C#C)C(O)CO,2.16524,1.23248,1.10096,2.7465,73.43,-0.254,0.0394,0.2934,1226.2045,0.154952,-460.109445,-460.098848,-460.097904,-460.14447,39.637,-1777.3226061141,-1787.559160431,-1798.2280684491,-1649.534163318 -gdb_100640,CC(O)(C#N)C(N)CO,2.15284,1.2747,0.97659,3.0546,71.9,-0.2471,0.0109,0.258,1263.465,0.156901,-456.340189,-456.329503,-456.328559,-456.375369,38.758,-1761.2414329711,-1771.421511478,-1782.090419496,-1633.190063904 -gdb_100641,CC(O)(C#N)C(O)CO,2.60447,1.10475,0.97749,5.2435,68.45,-0.2816,0.015,0.2966,1265.1322,0.144273,-476.220633,-476.210156,-476.209211,-476.255778,37.794,-1698.4899054621,-1707.912580606,-1717.98786511,-1577.154137713 -gdb_100642,CCC(C)C(C)(C)C#C,2.37063,1.06263,0.93746,0.6082,94.74,-0.2571,0.0616,0.3187,1455.2159,0.225235,-352.335209,-352.32356,-352.322616,-352.371402,43.799,-2327.9912465371,-2342.9008603771,-2357.127744425,-2161.590919953 -gdb_100643,CCC(C)C(C)(C)C#N,2.37957,1.07126,0.94149,4.026,89.26,-0.3073,0.0442,0.3515,1426.3667,0.215071,-368.445219,-368.433884,-368.43294,-368.481419,41.693,-2248.4193402831,-2262.6368116961,-2276.270699739,-2088.4007802291 -gdb_100644,CCC(C)C(C)(N)C#N,2.41711,1.07911,0.95025,2.9138,86.15,-0.2641,0.0358,0.3,1398.2907,0.204059,-384.492328,-384.481156,-384.480211,-384.528153,41.244,-2129.37649042,-2142.8070655471,-2155.847330076,-1975.4999884581 -gdb_100645,CCC(C)C(C)(O)C#C,2.40498,1.07775,0.95382,1.1061,87.67,-0.2617,0.0383,0.3,1405.4477,0.201372,-388.264553,-388.2531,-388.252156,-388.300545,42.662,-2147.320737784,-2160.5756103911,-2173.616502429,-1993.9092199911 -gdb_100646,CCC(C)C(C)(O)C#N,2.41799,1.08459,0.95688,3.4368,82.35,-0.2942,0.0202,0.3143,1377.811,0.191086,-404.372373,-404.361277,-404.360333,-404.408183,40.585,-2066.37458682,-2078.9642998871,-2091.41219592,-1919.2262363561 -gdb_100647,CCC(O)C(C)(C)C#C,2.43642,1.07956,0.95461,1.8692,87.75,-0.2518,0.0622,0.314,1404.6127,0.201337,-388.262838,-388.251327,-388.250383,-388.29886,42.756,-2146.244559849,-2159.463036934,-2172.503928972,-1992.851867326 -gdb_100648,CCC(O)C(C)(C)C#N,2.45457,1.08503,0.95831,5.1981,82.4,-0.2807,0.0445,0.3252,1377.1594,0.191248,-404.372261,-404.361146,-404.360202,-404.408045,40.584,-2066.304305812,-2078.8820962081,-2091.329992241,-1919.139640114 -gdb_100649,CCC(O)C(C)(N)C#N,2.47225,1.09474,0.96169,5.636,78.9,-0.2532,0.0336,0.2868,1351.9559,0.180047,-420.414513,-420.403458,-420.402514,-420.450231,40.313,-1944.2136447361,-1955.939905419,-1967.794805447,-1803.384937411 -gdb_100650,CCC(O)C(C)(O)C#C,2.48313,1.08968,0.96676,0.4155,80.71,-0.2504,0.0367,0.287,1358.2649,0.177531,-424.190895,-424.179574,-424.17863,-424.226756,41.625,-1964.7664470131,-1976.326417811,-1988.181317839,-1824.3876636411 -gdb_100651,CCC(O)C(C)(O)C#N,2.50574,1.09443,0.96879,4.224,75.51,-0.2757,0.0181,0.2938,1331.952,0.16735,-440.297868,-440.286972,-440.286027,-440.33341,39.472,-1883.2887959261,-1894.226277796,-1905.48755431,-1749.08721115 -gdb_100652,CCN(C)C(C)(C)C#N,2.42323,1.12564,1.00159,4.0747,86.58,-0.2242,0.0375,0.2617,1359.1558,0.203,-384.473766,-384.462546,-384.461602,-384.510038,40.929,-2117.728668362,-2131.129123057,-2144.170015095,-1964.132662923 -gdb_100653,COC(C)C(C)(C)C#C,2.43341,1.13712,0.9985,1.0223,88.17,-0.2503,0.0565,0.3068,1356.776,0.201158,-388.256215,-388.244736,-388.243792,-388.292261,42.219,-2142.088567742,-2155.3271251151,-2168.368017153,-1988.710935435 -gdb_100654,COC(C)C(C)(C)C#N,2.43988,1.14635,1.00333,3.81,82.78,-0.2677,0.0387,0.3064,1328.4046,0.190954,-404.365541,-404.354395,-404.353451,-404.401467,40.137,-2062.0874453321,-2074.6457829491,-2087.093678982,-1915.0118859121 -gdb_100655,COC(C)C(C)(N)C#N,1.95412,1.43403,1.0484,4.9933,79.06,-0.254,0.039,0.293,1264.5382,0.179698,-420.408051,-420.39697,-420.396026,-420.444068,39.804,-1940.1586815781,-1951.8686270271,-1963.723527055,-1799.5175994441 -gdb_100656,COC(C)C(C)(O)C#C,2.08268,1.19121,1.1623,1.3674,80.81,-0.2502,0.0368,0.2871,1275.1293,0.176993,-424.18212,-424.170698,-424.169754,-424.218369,41.239,-1959.2600555381,-1970.7566479271,-1982.611547955,-1819.124745658 -gdb_100657,COC(C)C(C)(O)C#N,2.09346,1.20248,1.18015,4.0136,75.69,-0.2687,0.0195,0.2882,1245.2676,0.166828,-440.289213,-440.278218,-440.277274,-440.32518,39.098,-1877.8577055311,-1888.73306401,-1899.994968033,-1743.92281208 -gdb_100658,CC(C)(C=O)C(O)CO,2.62705,1.05229,0.92401,1.7075,74.8,-0.2515,-0.0234,0.228,1350.4555,0.178602,-461.367565,-461.356643,-461.355699,-461.403465,39.58,-1938.9526092801,-1950.7623286601,-1962.6172286881,-1798.342275087 -gdb_100659,CC(CO)C(C)(C)C=O,2.38415,1.03652,0.94882,3.6139,81.83,-0.2447,-0.0196,0.225,1394.4208,0.201781,-425.434153,-425.422737,-425.421793,-425.470659,41.313,-2117.0704114211,-2130.347874352,-2143.38876639,-1963.725409582 -gdb_100660,CC(CO)C(C)(O)C=O,2.25391,1.13058,0.99559,2.4783,74.92,-0.2466,-0.03,0.2166,1315.7868,0.177987,-461.365339,-461.354222,-461.353278,-461.401352,40.121,-1937.5557742461,-1949.243129371,-1961.098029399,-1797.0163485701 -gdb_100661,CC(O)(C=O)C(O)CO,2.31967,1.31151,1.06995,1.6915,67.57,-0.257,-0.0384,0.2185,1187.6803,0.156031,-497.301595,-497.291537,-497.290593,-497.336203,37.317,-1761.2226077011,-1771.79676186,-1782.4656698781,-1632.91646998 -gdb_100662,CCC(C)C(C)(C)C=O,2.51725,1.02578,0.90215,2.6717,89.13,-0.244,-0.016,0.228,1467.5462,0.225165,-389.51497,-389.503302,-389.502358,-389.551863,42.556,-2304.1170391231,-2319.0141027831,-2333.240986831,-2137.8999451671 -gdb_100663,CCC(C)C(C)(O)C=O,2.40137,1.09176,0.93805,2.8301,82,-0.2468,-0.0237,0.2232,1397.0785,0.201282,-425.443244,-425.431758,-425.430814,-425.479564,41.642,-2122.7750957401,-2136.0086330411,-2149.049525079,-1969.3133772271 -gdb_100664,CCC(O)C(C)(C)C=O,2.60279,1.04257,0.92035,3.1162,82.09,-0.244,-0.0132,0.2308,1414.3758,0.201447,-425.445153,-425.433732,-425.432788,-425.481432,41.431,-2123.9730104211,-2137.2473358071,-2150.288227845,-1970.485564039 -gdb_100665,CCC(O)C(C)(O)C=O,2.14326,1.21318,1.11282,1.874,74.93,-0.2491,-0.0385,0.2106,1272.2831,0.179111,-461.378967,-461.368409,-461.367465,-461.414097,38.951,-1946.1074668981,-1958.145599554,-1970.000499582,-1805.0139507751 -gdb_100666,COC(C)C(C)(C)C=O,2.57544,1.09425,0.95871,2.9554,82.74,-0.248,-0.0205,0.2275,1369.5396,0.200955,-425.434672,-425.423137,-425.422192,-425.471466,41.03,-2117.396088592,-2130.5988779521,-2143.639142481,-1964.231809345 -gdb_100667,COC(C)C(C)(O)C=O,1.94002,1.4447,1.10073,1.7579,75.3,-0.2415,-0.0242,0.2173,1238.2981,0.177635,-461.366797,-461.355663,-461.354718,-461.403378,39.52,-1938.4706823681,-1950.14736984,-1962.001642359,-1798.2876818041 -gdb_100668,CC(C)(CO)C(O)CO,2.8373,0.94277,0.86302,2.2775,77.42,-0.2544,0.0607,0.3151,1450.4218,0.202566,-462.552663,-462.5413,-462.540356,-462.58861,42.063,-2054.7606502481,-2068.070743647,-2081.111635685,-1900.808847206 -gdb_100669,CC(CO)C(C)(C)CO,2.71629,0.93632,0.85098,0.7021,84.69,-0.2607,0.0717,0.3324,1502.2972,0.225737,-426.619388,-426.607544,-426.6066,-426.655636,43.838,-2232.9644211221,-2247.7504156891,-2261.977299737,-2066.086560189 -gdb_100670,CC(CO)C(C)(O)CO,2.89433,0.95827,0.85898,1.3649,77.8,-0.2562,0.0607,0.3169,1447.809,0.202412,-462.553971,-462.542455,-462.541511,-462.59016,42.376,-2055.5814320201,-2068.7955165421,-2081.8364085801,-1901.7814861561 -gdb_100671,CC(O)(CO)C(O)CO,3.01486,0.95001,0.88172,2.1096,70.67,-0.2556,0.058,0.3136,1397.9576,0.179477,-498.486852,-498.475933,-498.474989,-498.522295,40.471,-1877.1304226001,-1888.941396998,-1900.7962970261,-1735.977293122 -gdb_100672,CCC(C)(C)C(C)CO,2.64273,0.92759,0.84444,1.2675,91.82,-0.2612,0.0764,0.3376,1570.279,0.249254,-390.69484,-390.682844,-390.6819,-390.731254,45.022,-2416.6444630391,-2433.1128092351,-2448.525685293,-2236.7558305 -gdb_100673,CCC(C)(C)C(C)OC,2.61262,0.9913,0.89485,1.0442,92.51,-0.2475,0.077,0.3245,1529.0933,0.248365,-390.694954,-390.682763,-390.681819,-390.732051,44.793,-2416.7159990651,-2433.0619810061,-2448.474857064,-2237.2559551731 -gdb_100674,CCC(C)(C)C(O)CO,2.75794,0.93707,0.85628,2.4308,84.48,-0.2531,0.0606,0.3138,1516.4595,0.226363,-426.628056,-426.616629,-426.615685,-426.663918,43.14,-2238.4036691341,-2253.4513349541,-2267.678219002,-2071.2835897271 -gdb_100675,CCC(C)(O)C(C)CO,2.71019,0.94064,0.86205,0.3919,84.84,-0.2561,0.0685,0.3246,1517.3052,0.225441,-426.62975,-426.6179,-426.616955,-426.666195,43.908,-2239.4666693801,-2254.2488988931,-2268.4751554321,-2072.71242772 -gdb_100676,CCC(C)(O)C(C)OC,2.30012,1.04869,0.98085,1.5092,85.42,-0.2482,0.0689,0.3171,1447.0097,0.224722,-426.626349,-426.614362,-426.613417,-426.663259,43.694,-2237.3325112711,-2252.0287720511,-2266.2550285901,-2070.870061296 -gdb_100677,CCC(C)(O)C(O)CO,2.34272,1.15377,0.95572,3.4621,77.8,-0.2451,0.0495,0.2947,1363.7638,0.202459,-462.558907,-462.547592,-462.546648,-462.594828,42.176,-2058.6788164441,-2072.019030275,-2085.0599223131,-1904.710698168 -gdb_100678,CCC(C)C(C)(C)CC,2.56259,0.92705,0.84499,0.0186,98.95,-0.2881,0.0767,0.3649,1632.7353,0.272741,-354.772429,-354.760229,-354.759285,-354.809054,46.246,-2601.665491689,-2619.7835590461,-2636.382427114,-2408.7943254491 -gdb_100679,CCC(C)C(C)(C)CO,2.63606,0.93586,0.85049,1.3167,91.8,-0.2629,0.0732,0.3361,1565.3464,0.249177,-390.696892,-390.684824,-390.68388,-390.733456,45.071,-2417.9321115071,-2434.3552770551,-2449.768153113,-2238.1376053181 -gdb_100680,CCC(C)C(C)(C)OC,2.64326,0.97544,0.88147,1.0641,92.5,-0.245,0.0787,0.3237,1546.2414,0.248358,-390.694676,-390.682541,-390.681597,-390.731638,44.878,-2416.5415515631,-2432.9226740081,-2448.335550066,-2236.996793956 -gdb_100681,CCC(C)C(C)(O)CC,2.62725,0.94109,0.86216,1.2436,92.08,-0.2581,0.0674,0.3255,1579.3061,0.248777,-390.707602,-390.695498,-390.694554,-390.744377,45.191,-2424.6527328971,-2441.0533081211,-2456.466184179,-2244.9906311071 -gdb_100682,CCC(C)C(C)(O)CO,2.71511,0.94948,0.87177,2.279,84.88,-0.2528,0.0628,0.3156,1511.4852,0.225797,-426.632675,-426.620976,-426.620031,-426.668925,43.617,-2241.3021332051,-2256.1791165771,-2270.405373116,-2074.4255272901 -gdb_100683,CCC(O)C(C)(C)CC,2.69897,0.93366,0.85415,1.3531,92.04,-0.2581,0.0692,0.3273,1582.3077,0.249041,-390.704637,-390.692605,-390.691661,-390.741214,45.104,-2422.792168712,-2439.237924584,-2454.650800642,-2243.00582014 -gdb_100684,CCC(O)C(C)(C)CO,2.77242,0.94045,0.86131,0.3042,84.83,-0.2569,0.0694,0.3263,1515.3323,0.225328,-426.629456,-426.617501,-426.616557,-426.666045,44.015,-2239.2821817341,-2253.998522802,-2268.22540685,-2072.61830137 -gdb_100685,CCC(O)C(C)(C)OC,2.29743,1.09085,0.91512,1.6876,85.37,-0.2498,0.0673,0.3171,1467.0666,0.224851,-426.625327,-426.613396,-426.612452,-426.662098,43.691,-2236.6911970731,-2251.4225983571,-2265.649482405,-2070.141523347 -gdb_100686,CCC(O)C(C)(O)CC,2.77245,0.94308,0.86878,0.2196,85,-0.2461,0.0662,0.3123,1532.0097,0.225211,-426.637221,-426.625359,-426.624415,-426.673617,44.024,-2244.1547891191,-2258.929488524,-2273.156372572,-2077.369799518 -gdb_100687,CCC(O)C(C)(O)CO,2.85877,0.95179,0.88189,1.4501,77.81,-0.255,0.0623,0.3173,1462.488,0.202094,-462.562742,-462.551238,-462.550294,-462.598801,42.468,-2061.0853134591,-2074.3069280891,-2087.3478201271,-1907.2037914251 -gdb_100688,COC(C)(C)C(C)CO,2.68457,0.98042,0.88606,2.3094,85.39,-0.2465,0.0763,0.3228,1481.6591,0.224752,-426.615968,-426.603984,-426.60304,-426.652847,43.707,-2230.8183403421,-2245.5164836491,-2259.743367697,-2064.336437588 -gdb_100689,COC(C)(C)C(O)CO,2.44018,1.08002,0.91855,1.3778,78.07,-0.2508,0.065,0.3157,1403.7578,0.202118,-462.550082,-462.538738,-462.537794,-462.586172,41.702,-2053.1410495191,-2066.4630655891,-2079.503957627,-1899.278980264 -gdb_100690,COC(C)C(C)(C)CO,2.67134,1.00235,0.9021,2.2211,85.47,-0.2486,0.072,0.3206,1462.8896,0.224715,-426.61787,-426.605804,-426.60486,-426.654846,43.646,-2232.0118624601,-2246.658550029,-2260.885434077,-2065.5908280791 -gdb_100691,COC(C)C(C)(C)OC,2.67313,1.04601,0.93849,0.2331,85.92,-0.2472,0.0828,0.33,1443.4697,0.224128,-426.615739,-426.603632,-426.602688,-426.653083,43.409,-2230.6746407811,-2245.295600481,-2259.522484529,-2064.484529712 -gdb_100692,COC(C)C(C)(O)CO,2.43998,1.05675,0.9845,1.6835,78.3,-0.2495,0.0648,0.3143,1382.8996,0.201734,-462.551756,-462.540192,-462.539248,-462.58816,42.064,-2054.1914995851,-2067.375463675,-2080.416355713,-1900.5264681561 -gdb_100693,CC#CC(C)C(C)CO,2.97899,0.75837,0.63876,1.2289,91.45,-0.2408,0.0614,0.3023,1820.1015,0.202236,-388.270051,-388.258077,-388.257133,-388.308749,41.65,-2150.7707822661,-2163.6987226841,-2176.739614722,-1999.057303827 -gdb_100694,CC#CC(C)C(O)CO,2.95322,0.79531,0.65409,3.1218,84.28,-0.251,0.047,0.298,1742.5041,0.179417,-424.202868,-424.191508,-424.190564,-424.240442,39.798,-1972.2796122701,-1983.8151102171,-1995.670010245,-1832.975751815 -gdb_100695,CC#CC(O)C(C)CO,3.10728,0.75725,0.64474,0.8148,84.18,-0.2494,0.0379,0.2873,1774.1265,0.178572,-424.196007,-424.184226,-424.183282,-424.234514,40.503,-1967.9742730211,-1979.2455896791,-1991.1004897071,-1829.255878463 -gdb_100696,CC#CC(O)C(O)CO,3.23338,0.76774,0.6514,0.9963,77.33,-0.2466,0.0358,0.2824,1724.8104,0.15532,-460.122286,-460.110891,-460.109947,-460.161204,38.912,-1785.3804491831,-1795.116251318,-1805.785159336,-1660.034898924 -gdb_100697,CCC(C)C(C)C#CC,2.94134,0.75437,0.63716,0.1821,98.79,-0.2399,0.063,0.3029,1889.355,0.225753,-352.348439,-352.336273,-352.335328,-352.387542,42.84,-2336.293190607,-2350.8783822941,-2365.104638833,-2171.7189152131 -gdb_100698,CCC(C)C(O)C#CC,3.05968,0.75342,0.64501,1.8663,91.59,-0.2478,0.0402,0.288,1841.347,0.202069,-388.274341,-388.262374,-388.26143,-388.313099,41.705,-2153.462795876,-2166.3951288571,-2179.436020895,-2001.7869679771 -gdb_100699,CCC(O)C(C)C#CC,2.99834,0.77042,0.64557,1.2867,91.75,-0.2387,0.0585,0.2972,1834.3969,0.201836,-388.275192,-388.263105,-388.262161,-388.314144,41.861,-2153.9968060351,-2166.853837936,-2179.894729974,-2002.442714882 -gdb_100700,CCC(O)C(O)C#CC,3.13011,0.76593,0.65153,0.8889,84.63,-0.2418,0.0372,0.279,1790.5019,0.178213,-424.199836,-424.187966,-424.187021,-424.240285,40.648,-1970.3770049821,-1981.592473339,-1993.446745858,-1832.877232902 -gdb_100701,COC(C)C(C)C#CC,3.11116,0.78063,0.6629,1.1514,91.94,-0.2398,0.0622,0.302,1790.2155,0.201683,-388.268116,-388.256111,-388.255167,-388.306774,41.31,-2149.5565523511,-2162.46503999,-2175.505932028,-1997.8179735521 -gdb_100702,COC(C)C(O)C#CC,2.31156,0.93263,0.76674,2.4427,83.93,-0.245,0.0478,0.2928,1613.347,0.178374,-424.191514,-424.179843,-424.178898,-424.230677,39.746,-1965.154875084,-1976.4952177321,-1988.349490251,-1826.8481264301 -gdb_100703,CC(=O)C(O)C(O)CO,2.80809,1.02463,0.80758,2.6851,68.82,-0.2626,-0.0227,0.2399,1407.3735,0.155803,-497.311007,-497.300517,-497.299572,-497.347079,37.423,-1767.1287224091,-1777.43179268,-1788.100073189,-1639.7412578641 -gdb_100704,CC(C([NH3+])CN)C([O-])=O,2.80922,1.01261,0.78834,6.8157,75.22,-0.2442,0.0328,0.277,1455.2723,0.183243,-457.576973,-457.566926,-457.565982,-457.612068,37.256,-1909.4829041131,-1921.8410663591,-1933.6959663871,-1768.0072350091 -gdb_100705,CC(C([NH3+])CO)C([O-])=O,2.83049,1.00842,0.7843,5.313,71.53,-0.2488,0.0281,0.2769,1431.3376,0.170444,-477.455558,-477.445613,-477.444669,-477.490585,36.614,-1845.5648373731,-1857.098452793,-1868.3603568161,-1710.7840617901 -gdb_100706,CC(C(O)C[NH3+])C([O-])=O,2.90109,1.02462,0.79294,6.9721,71.64,-0.2503,0.0284,0.2787,1428.3928,0.170519,-477.459009,-477.449072,-477.448128,-477.494206,36.586,-1847.7303709321,-1859.2690064241,-1870.530910447,-1713.056271879 -gdb_100707,CC(C(O)CO)C(C)=O,2.63069,1.00586,0.84405,4.1218,75.54,-0.2348,-0.0037,0.2312,1439.1691,0.178952,-461.380056,-461.368986,-461.368042,-461.416497,39.415,-1946.7908241991,-1958.507672247,-1970.362572275,-1806.519972375 -gdb_100708,CC(C(O)CO)C(N)=O,2.85552,1.00514,0.78174,2.8181,71.74,-0.2444,0.0268,0.2712,1436.3826,0.169661,-477.452743,-477.442469,-477.441524,-477.488664,37.989,-1843.7983995381,-1855.125564497,-1866.386841011,-1709.578617001 -gdb_100709,CC(C[NH3+])C(C)C([O-])=O,1.8647,1.42956,0.9034,6.4518,78.47,-0.2383,0.0387,0.277,1351.2924,0.194261,-441.526249,-441.516139,-441.515195,-441.56134,37.768,-2026.2573089411,-2039.4651183731,-2051.9130144061,-1878.4017558341 -gdb_100710,CC(C[NH3+])C(O)C([O-])=O,3.01402,0.97277,0.87515,18.1183,75.49,-0.159,-0.0477,0.1113,1380.2088,0.170291,-477.380233,-477.370144,-477.3692,-477.415924,36.159,-1798.2977219481,-1809.740976072,-1821.0028800951,-1663.9336123411 -gdb_100711,CC(CO)C(C)C(C)=O,2.14633,1.09162,0.85136,2.2301,82.04,-0.2434,-0.0135,0.2298,1475.3634,0.202159,-425.450723,-425.439264,-425.43832,-425.48767,40.952,-2127.4682355511,-2140.718715595,-2153.759607633,-1974.399965181 -gdb_100712,CC(CO)C(C)C(N)=O,2.11155,1.12695,0.87405,3.0046,78.54,-0.2454,0.0314,0.2767,1423.4064,0.191719,-441.523523,-441.512047,-441.511103,-441.560804,40.694,-2024.5467194071,-2036.897351545,-2049.345247578,-1878.0654110101 -gdb_100713,CC(CO)C([NH3+])C([O-])=O,2.89086,0.92763,0.83142,3.7933,70.79,-0.2529,0.0142,0.267,1431.9909,0.169906,-477.451774,-477.441478,-477.440533,-477.487517,37.245,-1843.1903433171,-1854.5037030781,-1865.764979592,-1708.8588641781 -gdb_100714,CC(CO)C(O)C(C)=O,2.77593,0.9366,0.85411,1.6843,75.14,-0.2582,-0.0288,0.2294,1445.8906,0.178738,-461.381636,-461.370555,-461.369611,-461.418235,39.273,-1947.7822884191,-1959.492233868,-1971.347133896,-1807.6105830171 -gdb_100715,CC(CO)C(O)C(N)=O,2.88883,0.93258,0.86431,2.8742,71.3,-0.2557,0.0158,0.2715,1412.0712,0.168563,-477.453829,-477.442936,-477.441992,-477.490196,38.885,-1844.4798743121,-1855.4186112,-1866.6805152231,-1710.539960789 -gdb_100716,CC(CO)N(C)C(C)=O,2.50624,1.04928,0.97517,2.9707,79.89,-0.2278,0.0391,0.2668,1377.4221,0.191621,-441.51287,-441.501594,-441.50065,-441.550008,39.752,-2017.8618660301,-2030.337999968,-2042.785896001,-1871.290823846 -gdb_100717,CC(CO)N(C)C(N)=O,2.61642,1.06,0.95455,3.5224,76.06,-0.225,0.0607,0.2858,1348.2387,0.181213,-457.575709,-457.564721,-457.563777,-457.612351,39.224,-1908.6897327371,-1920.457409014,-1932.312309042,-1768.1848200561 -gdb_100718,CCC(C)C(C)C(C)=O,2.69783,0.92344,0.81353,2.4452,89.43,-0.2375,-0.0078,0.2297,1589.3104,0.225538,-389.526905,-389.515156,-389.514212,-389.564283,42.266,-2311.6063590381,-2326.4525944691,-2340.679478517,-2145.6936069471 -gdb_100719,CCC(C)C(C)C(N)=O,2.66936,0.94501,0.8304,3.2579,85.97,-0.2399,0.0368,0.2767,1537.5885,0.215165,-405.59961,-405.58789,-405.586946,-405.637107,41.976,-2208.6252295391,-2222.6004824781,-2236.234370521,-2049.1645249861 -gdb_100720,CCC(C)C([NH3+])C([O-])=O,2.79243,0.97319,0.77445,4.927,78.43,-0.2505,0.015,0.2655,1518.617,0.193431,-441.526678,-441.516212,-441.515268,-441.562664,38.443,-2026.5265103021,-2039.5109265301,-2051.958822563,-1879.23257775 -gdb_100721,CCC(C)C(O)C(C)=O,2.10929,1.08877,0.94889,2.7269,82.15,-0.2625,-0.0256,0.237,1429.4051,0.202213,-425.459268,-425.448035,-425.447091,-425.495899,40.443,-2132.8302999561,-2146.2225970341,-2159.263489072,-1979.5637367421 -gdb_100722,CCC(C)C(O)C(N)=O,2.15222,1.09366,0.9633,3.8684,78.41,-0.2571,0.0185,0.2756,1394.4091,0.191959,-441.531414,-441.5203,-441.519356,-441.567973,40.138,-2029.4983929261,-2042.0761833221,-2054.5240793551,-1882.564023031 -gdb_100723,CCC(C)N(C)C(C)=O,2.01289,1.14754,1.07527,3.386,86.42,-0.2309,0.037,0.2678,1381.8698,0.214821,-405.591052,-405.57949,-405.578546,-405.628165,41.141,-2203.255007517,-2217.3294068781,-2230.963294921,-2043.5533395081 -gdb_100724,CCC(C)N(C)C(N)=O,2.01893,1.2142,1.05697,3.5063,82.69,-0.2274,0.062,0.2894,1342.2186,0.204402,-421.65451,-421.64324,-421.642295,-421.691311,40.563,-2094.4713022951,-2107.8397540311,-2120.88001856,-1940.951225445 -gdb_100725,CCC([NH3+])C(C)C([O-])=O,2.75562,1.00979,0.78444,6.3528,78.81,-0.245,0.0318,0.2768,1493.8976,0.19371,-441.532616,-441.522376,-441.521432,-441.568016,37.986,-2030.2526587441,-2043.3788920061,-2055.8267880391,-1882.5910059181 -gdb_100726,CCC([NH3+])C(N)C([O-])=O,2.81754,1.01235,0.78819,5.3219,75.31,-0.2408,0.0276,0.2683,1468.8794,0.182752,-457.579442,-457.569162,-457.568218,-457.615016,37.572,-1911.032223834,-1923.2441764831,-1935.0990765111,-1769.8571315411 -gdb_100727,CCC([NH3+])C(O)C([O-])=O,2.83884,1.02905,0.80403,5.2945,71.96,-0.2671,0.0172,0.2843,1434.2999,0.170313,-477.465441,-477.455694,-477.45475,-477.5002,36.204,-1851.7665088201,-1863.4243710221,-1874.6862750451,-1716.8175608251 -gdb_100728,CCC(O)C(C)C(C)=O,2.57486,0.98896,0.83832,3.5212,82.64,-0.2368,-0.0062,0.2306,1511.1032,0.201892,-425.455841,-425.444355,-425.443411,-425.492786,41.109,-2130.6798266131,-2143.913363914,-2156.954255952,-1977.6103012251 -gdb_100729,CCC(O)C(C)C(N)=O,2.74958,1.00646,0.78568,3.5235,79.08,-0.2365,0.0351,0.2716,1498.5082,0.192613,-441.53,-441.519239,-441.518295,-441.566287,39.741,-2028.6110952001,-2041.4103962731,-2053.858292306,-1881.506042857 -gdb_100730,CCC(O)C([NH3+])C([O-])=O,2.5554,1.11599,0.82588,4.9141,71.3,-0.2528,0.0026,0.2554,1396.4801,0.170493,-477.458979,-477.44914,-477.448195,-477.494152,36.337,-1847.7115456621,-1859.3116770361,-1870.57295355,-1713.022386393 -gdb_100731,CCC(O)C(O)C(C)=O,2.69625,1.01366,0.80633,2.5767,76.28,-0.256,-0.0245,0.2315,1476.8686,0.178789,-461.387218,-461.376351,-461.375407,-461.423582,39.103,-1951.2850436571,-1963.1292760321,-1974.98417606,-1810.9658736401 -gdb_100732,CCC(O)C(O)C(N)=O,2.8381,1.02219,0.80385,3.3129,72.24,-0.2584,0.0211,0.2795,1441.5493,0.169346,-477.463924,-477.453715,-477.452771,-477.499201,37.839,-1850.8145776671,-1862.182530711,-1873.444434734,-1716.190679334 -gdb_100733,CC[NH+](C)C(C)C([O-])=O,2.22021,1.16706,0.98055,4.8714,78.56,-0.2385,0.0178,0.2563,1350.2208,0.19238,-441.516372,-441.505756,-441.504811,-441.552278,38.316,-2020.0594025481,-2032.9496924261,-2045.3969609501,-1872.7152692761 -gdb_100734,C[NH2+]C(C)C(C)C([O-])=O,2.7275,1.00641,0.81952,14.7487,82.3,-0.1686,-0.0066,0.162,1464.3525,0.192626,-441.457007,-441.44623,-441.445286,-441.493376,38.827,-1982.807330763,-1995.5965916921,-2008.0444877251,-1835.7537341581 -gdb_100735,C[NH2+]C(C)C(N)C([O-])=O,2.62769,1.04749,0.8476,5.1269,75.5,-0.2402,0.0237,0.264,1420.0804,0.182624,-457.570367,-457.560167,-457.559223,-457.605968,37.278,-1905.337579659,-1917.5997330281,-1929.454633056,-1764.1794301091 -gdb_100736,C[NH2+]C(C)C(O)C([O-])=O,2.40913,1.1867,0.92785,4.9471,72.04,-0.247,0.016,0.263,1322.2288,0.169758,-477.450762,-477.440613,-477.439669,-477.48622,36.507,-1842.5553042091,-1853.960907793,-1865.2228118161,-1708.044985005 -gdb_100737,COC(C)C(C)C(C)=O,2.76475,0.97792,0.8517,1.5499,82.79,-0.2413,-0.0115,0.2298,1493.9437,0.201259,-425.446445,-425.434769,-425.433825,-425.484044,40.805,-2124.7837520491,-2137.8980626401,-2150.938954678,-1972.124617547 -gdb_100738,COC(C)C(C)C(N)=O,2.74252,0.99727,0.87524,2.5134,79.31,-0.2429,0.0332,0.2761,1440.9643,0.190933,-441.519179,-441.507528,-441.506584,-441.557226,40.48,-2021.8208203111,-2034.0616383741,-2046.509534407,-1875.8201838081 -gdb_100739,COC(C)C([NH3+])C([O-])=O,2.09828,1.25429,1.13454,4.0652,71.03,-0.2481,0.0169,0.265,1228.5111,0.16955,-477.449707,-477.439469,-477.438524,-477.485202,36.769,-1841.8932822141,-1853.243037497,-1864.504314011,-1707.406180843 -gdb_100740,COC(C)C(O)C(C)=O,2.11617,1.26307,1.00032,3.5793,75.67,-0.2564,-0.0192,0.2372,1314.1073,0.178072,-461.375564,-461.364529,-461.363585,-461.412036,38.92,-1943.9720537711,-1955.710864634,-1967.565764662,-1803.720654726 -gdb_100741,COC(C)C(O)C(N)=O,2.47962,1.16924,0.96903,4.1256,71.9,-0.2559,0.0231,0.279,1299.6027,0.168862,-477.453353,-477.442945,-477.442001,-477.488868,37.781,-1844.1811800281,-1855.4242587811,-1866.6861628041,-1709.7066288371 -gdb_100742,NC(=O)C(O)C(O)CO,2.9755,1.03104,0.80607,3.5472,64.98,-0.2581,0.0244,0.2825,1372.4083,0.146264,-513.387713,-513.37783,-513.376886,-513.422662,36.382,-1666.658256419,-1676.4530444,-1686.5289564131,-1544.943473234 -gdb_100743,[NH3+]C(C(O)CO)C([O-])=O,2.50805,1.18462,0.86411,4.1304,64.07,-0.2535,0.0087,0.2621,1298.0612,0.14745,-513.385462,-513.376063,-513.375118,-513.420012,34.683,-1665.2457336601,-1675.3442359971,-1685.4195205011,-1543.2805743841 -gdb_100744,NC(C([NH3+])CO)C([O-])=O,2.89343,1.02332,0.79367,5.5378,68.09,-0.2435,0.026,0.2695,1398.0368,0.159447,-493.502848,-493.492807,-493.491862,-493.538057,36.255,-1726.635566639,-1737.2197609421,-1747.8880414511,-1598.346371661 -gdb_100745,[NH3+]C(CO)C(O)C([O-])=O,3.19788,0.96436,0.84915,5.4441,64.58,-0.2516,0.0134,0.2649,1357.6553,0.14703,-513.380745,-513.371005,-513.370061,-513.415888,35.075,-1662.2857737071,-1672.170295475,-1682.2462074881,-1540.6927272681 -gdb_100746,NCC([NH3+])C(O)C([O-])=O,2.88982,1.03266,0.80815,5.3916,68.3,-0.2567,0.0181,0.2748,1395.6715,0.159891,-493.509277,-493.499714,-493.49877,-493.543741,35.47,-1730.6698220001,-1741.553965605,-1752.2228736231,-1601.913132817 -gdb_100747,[NH3+]CC(O)C(O)C([O-])=O,3.02057,1.03888,0.80847,5.4641,64.77,-0.269,0.0117,0.2807,1372.6939,0.147184,-513.389812,-513.380332,-513.379388,-513.424472,34.886,-1667.9753978101,-1678.023071918,-1688.0989839311,-1546.0792645241 -gdb_100748,CC(C)C(C)C(C)CO,2.20235,0.95016,0.83232,1.3263,92.08,-0.2611,0.079,0.3401,1608.2401,0.24953,-390.696758,-390.684657,-390.683713,-390.73433,44.546,-2417.8480253011,-2434.2504830521,-2449.66335911,-2238.6860481841 -gdb_100749,CC(C)C(C)C(O)CO,2.72819,0.86732,0.79167,2.3777,84.84,-0.2549,0.0618,0.3167,1609.0609,0.226646,-426.629687,-426.618235,-426.617291,-426.666149,42.635,-2239.4271363131,-2254.4591144081,-2268.6859984561,-2072.6835623061 -gdb_100750,CC(C)C(O)C(C)CO,2.74324,0.87862,0.7914,0.2637,85.04,-0.2564,0.0671,0.3236,1603.2123,0.225933,-426.628988,-426.617147,-426.616203,-426.66574,43.374,-2238.9885075221,-2253.776384616,-2268.003268664,-2072.4269111251 -gdb_100751,CC(C)C(O)C(O)CO,2.88249,0.88911,0.80375,1.54,78.17,-0.2603,0.0595,0.3197,1549.1342,0.202631,-462.558836,-462.54736,-462.546416,-462.595524,41.795,-2058.6342633051,-2071.8734481871,-2084.9143402251,-1905.147444432 -gdb_100752,CC(O)C(C)C(C)CO,2.23925,0.94493,0.84644,2.2293,84.76,-0.2571,0.0685,0.3256,1558.234,0.226,-426.627092,-426.615319,-426.614375,-426.663869,43.35,-2237.7987504581,-2252.629298164,-2266.856182212,-2071.2528417861 -gdb_100753,CC(O)C(C)C(O)CO,2.77498,0.95724,0.74636,1.5212,78.27,-0.2545,0.0557,0.3102,1553.3853,0.203813,-462.559833,-462.54898,-462.548035,-462.595601,40.643,-2059.2598897781,-2072.8900127671,-2085.930277296,-1905.1957626251 -gdb_100754,CC(O)C(O)C(C)CO,2.31332,0.97054,0.84525,1.8285,77.78,-0.2549,0.0618,0.3167,1506.9447,0.20232,-462.554865,-462.543221,-462.542276,-462.591845,42.22,-2056.1424250661,-2069.276188436,-2082.316452965,-1902.838838821 -gdb_100755,CC(O)C(O)C(O)CO,2.4803,1.11265,0.8056,4.2811,71.59,-0.249,0.0386,0.2877,1425.2648,0.179905,-498.486909,-498.476169,-498.475225,-498.52265,39.647,-1877.1661906131,-1889.089489122,-1900.94438915,-1736.200058817 -gdb_100756,CCC(C)C(C)C(C)C,2.13823,0.96234,0.82793,0.0755,99.12,-0.2906,0.0774,0.368,1664.3836,0.272919,-354.774825,-354.762498,-354.761554,-354.812759,45.809,-2603.1690032531,-2621.2073769671,-2637.806245035,-2411.1192462941 -gdb_100757,CCC(C)C(C)C(C)O,2.72265,0.88744,0.78003,1.3915,92.55,-0.2624,0.068,0.3304,1661.7433,0.249649,-390.702819,-390.69089,-390.689945,-390.739586,44.489,-2421.65135735,-2438.1617466491,-2453.573995198,-2241.984235488 -gdb_100758,CCC(C)C(O)C(C)C,2.67363,0.87863,0.79068,1.389,92.27,-0.2587,0.0674,0.3261,1668.3216,0.249294,-390.706522,-390.694452,-390.693508,-390.743478,44.665,-2423.9750231771,-2440.3969337071,-2455.809809765,-2244.426500516 -gdb_100759,CCC(C)C(O)C(C)O,2.79958,0.8852,0.80503,2.2263,85.56,-0.2553,0.062,0.3174,1609.6524,0.226158,-426.636503,-426.624828,-426.623884,-426.673397,43.032,-2243.7042376571,-2258.596281245,-2272.823165293,-2077.2317475381 -gdb_100760,CCC(O)C(C)C(C)C,2.67935,0.86488,0.79039,1.328,92.38,-0.2597,0.0713,0.331,1676.6855,0.24935,-390.705709,-390.69367,-390.692726,-390.742776,44.623,-2423.4648583601,-2439.906221669,-2455.319097727,-2243.985989198 -gdb_100761,CCC(O)C(C)C(C)O,2.75601,0.87564,0.79845,2.7375,85.37,-0.254,0.0671,0.3211,1619.5838,0.225808,-426.633545,-426.62179,-426.620846,-426.670209,43.423,-2241.8480660351,-2256.689908903,-2270.916792951,-2075.231248846 -gdb_100762,CCC(O)C(O)C(C)C,2.77882,0.87938,0.80102,0.1716,85.28,-0.2486,0.0644,0.313,1621.6895,0.225715,-426.635185,-426.623306,-426.622362,-426.672359,43.442,-2242.877180795,-2257.641212547,-2271.868096595,-2076.580393196 -gdb_100763,CCC(O)C(O)C(C)O,2.90806,0.88632,0.81628,1.7203,78.46,-0.2439,0.0622,0.306,1561.6278,0.202446,-462.565975,-462.554515,-462.553571,-462.60243,41.912,-2063.1140500561,-2076.363275082,-2089.40416712,-1909.4810215861 -gdb_100764,COC(C)C(C)C(C)C,2.14249,1.01565,0.90069,1.0233,92.79,-0.2476,0.0761,0.3237,1559.6939,0.248743,-390.694835,-390.682593,-390.681649,-390.733001,44.285,-2416.6413254941,-2432.9553044761,-2448.368180534,-2237.852088723 -gdb_100765,COC(C)C(C)C(C)O,2.70825,0.94068,0.82179,0.6807,85.6,-0.247,0.0685,0.3156,1561.1826,0.225443,-426.623352,-426.611531,-426.610587,-426.660343,43.01,-2235.4518667981,-2250.2522940721,-2264.47917812,-2069.0402450521 -gdb_100766,COC(C)C(O)C(C)C,2.23964,1.02883,0.91359,2.2715,85.7,-0.2514,0.0731,0.3245,1505.0333,0.225586,-426.62768,-426.615889,-426.614945,-426.664861,42.775,-2238.1677257501,-2252.986978294,-2267.213862342,-2071.875330714 -gdb_100767,COC(C)C(O)C(C)O,2.00419,1.15147,1.04199,3.1135,77.87,-0.2428,0.0612,0.304,1362.5045,0.202107,-462.551603,-462.540002,-462.539058,-462.58855,41.645,-2054.0954907081,-2067.256236965,-2080.297129003,-1900.771196666 -gdb_100768,CC(C(O)CO)C1CC1,3.00482,0.94841,0.76159,2.3536,82.3,-0.2524,0.0637,0.3161,1539.8433,0.204051,-425.407375,-425.39681,-425.395866,-425.44313,39.27,-2100.2669754191,-2114.078448509,-2127.119340547,-1946.450714321 -gdb_100769,CC(C(O)CO)C1CN1,2.81459,1.02959,0.805,1.3735,78.19,-0.2502,0.0649,0.3151,1449.0705,0.193247,-441.447223,-441.436917,-441.435973,-441.482605,38.198,-1976.6677827071,-1989.752600375,-2002.200496408,-1828.994834719 -gdb_100770,CC(C(O)CO)C1CO1,2.88175,1.00819,0.79144,4.0257,74.94,-0.2515,0.0727,0.3242,1452.632,0.180906,-461.334737,-461.324744,-461.3238,-461.369817,36.983,-1918.3527438281,-1930.7454190691,-1942.6003190971,-1777.2278522551 -gdb_100771,CC(C(O)CO)N1CC1,2.80285,0.96859,0.9036,3.5946,78.61,-0.2352,0.0758,0.311,1421.9161,0.193095,-441.442528,-441.43245,-441.431506,-441.478113,37.532,-1973.7216279521,-1986.949517672,-1999.397413705,-1826.176064291 -gdb_100772,CC(CO)C(C)C1CC1,2.23997,1.07599,0.77939,1.3576,89.01,-0.258,0.0807,0.3387,1551.0563,0.22739,-389.477352,-389.466389,-389.465445,-389.513362,40.845,-2280.511405561,-2295.850863066,-2310.077747114,-2113.740221158 -gdb_100773,CC(CO)C(C)C1CO1,2.32868,1.0566,0.77512,2.0154,81.79,-0.2637,0.0737,0.3374,1510.8897,0.203254,-425.401295,-425.390493,-425.389549,-425.43743,39.186,-2096.4517206991,-2110.114474156,-2123.155366194,-1942.873913021 -gdb_100774,CC(CO)C(C)N1CC1,2.79436,0.8962,0.83773,1.1214,85.91,-0.2336,0.073,0.3066,1532.8442,0.215435,-405.515088,-405.504262,-405.503318,-405.551006,39.896,-2155.5869138411,-2170.123159826,-2183.757047869,-1995.135372577 -gdb_100775,CC(CO)C(O)C1CC1,2.93923,0.85043,0.80858,0.3732,81.96,-0.2569,0.0743,0.3312,1561.8767,0.20355,-425.405745,-425.394781,-425.393837,-425.442221,39.819,-2099.2441357491,-2112.805232748,-2125.846124786,-1945.88030864 -gdb_100776,CC(CO)C(O)C1CN1,3.61366,0.85485,0.8026,2.2526,78.12,-0.2411,0.0523,0.2934,1508.1164,0.192755,-441.445773,-441.43517,-441.434226,-441.481609,38.508,-1975.757894657,-1988.656342152,-2001.104238185,-1828.369835755 -gdb_100777,CC(CO)C(O)C1CO1,3.74572,0.86699,0.81164,1.4493,74.68,-0.2615,0.0759,0.3374,1473.0036,0.180528,-461.331585,-461.321377,-461.320433,-461.366878,37.236,-1916.3748354601,-1928.6325962661,-1940.487496294,-1775.383603304 -gdb_100778,CCC(C)C(C)C1CC1,2.91116,0.9044,0.73623,0.0884,96.29,-0.2693,0.091,0.3603,1678.9775,0.250683,-353.554493,-353.543256,-353.542312,-353.591204,42.124,-2465.251310179,-2482.1965632151,-2497.609439273,-2285.8050714851 -gdb_100779,CCC(C)C(C)C1CO1,3.03612,0.89458,0.73355,1.7463,88.96,-0.2611,0.0825,0.3436,1635.0176,0.226666,-389.478829,-389.467788,-389.466844,-389.515427,40.445,-2281.4382363541,-2296.7287481571,-2310.955632205,-2115.0360272431 -gdb_100780,CCC(C)C(O)C1CC1,3.04939,0.90344,0.74359,1.4371,89.26,-0.2568,0.0757,0.3325,1634.235,0.226963,-389.483609,-389.472524,-389.47158,-389.520009,41.047,-2284.4377293741,-2299.7006307811,-2313.927514829,-2117.9112734811 -gdb_100781,CCC(C)C(O)C1CN1,3.13794,0.89559,0.74278,1.5617,85.66,-0.2453,0.0718,0.3171,1610.1314,0.215838,-405.524308,-405.513376,-405.512432,-405.560794,39.992,-2161.3725468211,-2175.8422768521,-2189.476164895,-2001.277430669 -gdb_100782,CCC(C)C(O)C1CO1,3.21437,0.89373,0.78879,1.4453,82.24,-0.2621,0.0834,0.3454,1558.3478,0.203829,-425.408895,-425.398406,-425.397462,-425.444939,38.58,-2101.220789099,-2115.0799528731,-2128.1208449111,-1947.585878102 -gdb_100783,CCC(O)C(C)C1CC1,2.95516,0.92838,0.75529,1.3032,89.26,-0.2546,0.0693,0.3239,1616.5287,0.226721,-389.483958,-389.472794,-389.47185,-389.520903,41.136,-2284.656730015,-2299.8700582111,-2314.096942259,-2118.472266527 -gdb_100784,CCC(O)C(C)C1CO1,3.08377,0.91826,0.75133,1.6601,81.93,-0.2596,0.064,0.3236,1573.4752,0.202918,-425.408006,-425.397133,-425.396188,-425.444509,39.323,-2100.6629335981,-2114.281133916,-2127.321398445,-1947.316049232 -gdb_100785,CCC(O)C(C)N1CC1,2.43426,1.09582,0.89088,2.5968,86.24,-0.2446,0.0806,0.3252,1451.5495,0.215765,-405.524588,-405.514038,-405.513093,-405.559993,39.444,-2161.5482493411,-2176.2576878101,-2189.8909483441,-2000.7747959601 -gdb_100786,CCC(O)C(O)C1CC1,3.12211,0.91841,0.75725,0.5344,82.18,-0.2458,0.0633,0.3092,1579.7602,0.203193,-425.410754,-425.399761,-425.398817,-425.44725,39.992,-2102.3873283301,-2115.930227568,-2128.971119606,-1949.036051401 -gdb_100787,CCC(O)C(O)C1CN1,3.218,0.9089,0.75566,1.4588,78.65,-0.2465,0.0582,0.3047,1556.7297,0.19207,-441.450977,-441.440155,-441.43921,-441.487601,38.926,-1979.0234514931,-1991.784474517,-2004.231743041,-1832.129869683 -gdb_100788,CCC(O)C(O)C1CO1,3.42531,0.89336,0.79306,1.7356,75.12,-0.2516,0.0658,0.3175,1513.2164,0.180318,-461.33813,-461.327969,-461.327025,-461.37348,37.301,-1920.4818818651,-1932.769135594,-1944.624035622,-1779.526417722 -gdb_100789,COC(C)C(C)C1CC1,2.98962,0.95656,0.77222,1.0528,89.7,-0.2462,0.0885,0.3347,1578.3727,0.226518,-389.474881,-389.463807,-389.462863,-389.511381,40.605,-2278.960830822,-2294.2306348281,-2308.457518876,-2112.497125829 -gdb_100790,COC(C)C(C)C1CO1,3.06433,0.96549,0.82483,0.7219,82.43,-0.251,0.0859,0.3369,1490.2522,0.203139,-425.396117,-425.385443,-425.384499,-425.432355,38.588,-2093.2024790971,-2106.9455537061,-2119.986445744,-1939.689304846 -gdb_100791,COC(C)C(C)N1CC1,3.05321,1.00406,0.8054,0.4708,86.72,-0.231,0.0909,0.3219,1509.0323,0.214725,-405.510456,-405.499583,-405.498638,-405.546685,39.609,-2152.680292153,-2167.187045215,-2180.820305749,-1992.4239061881 -gdb_100792,COC(C)C(O)C1CC1,2.50124,1.0044,0.90232,2.2671,82.51,-0.2514,0.0805,0.332,1466.8514,0.203506,-425.404164,-425.393447,-425.392503,-425.440347,39.051,-2098.25204402,-2111.968135742,-2125.00902778,-1944.704356774 -gdb_100793,COC(C)C(O)C1CN1,2.57547,0.99335,0.89829,3.2066,78.95,-0.2381,0.0744,0.3126,1445.5769,0.192222,-441.443825,-441.433189,-441.432245,-441.480299,38.09,-1974.5355071251,-1987.413246823,-1999.861142856,-1827.547798965 -gdb_100794,COC(C)C(O)C1CO1,2.63002,1.15592,0.93729,2.1943,75.35,-0.251,0.0753,0.3263,1341.3155,0.179439,-461.326552,-461.316099,-461.315154,-461.362769,37.169,-1913.2165826631,-1925.3206037641,-1937.1748762831,-1772.805168823 -gdb_100795,OCC(O)C(O)C1CC1,2.55313,1.20177,1.05319,3.1379,74.11,-0.2526,0.0526,0.3052,1246.325,0.18176,-461.338405,-461.32857,-461.327625,-461.373036,37.059,-1920.6544468401,-1933.146268503,-1945.000541022,-1779.247803726 -gdb_100796,OCC(O)C(O)C1CN1,3.24766,0.93314,0.76428,2.6461,71.65,-0.2436,0.0555,0.2991,1475.1932,0.169253,-477.374336,-477.364018,-477.363074,-477.410239,37.138,-1794.5973013751,-1805.896855938,-1817.158759961,-1660.366223676 -gdb_100797,OCC(O)C(O)C1CO1,3.66407,0.88868,0.78781,0.526,67.8,-0.2642,0.0582,0.3224,1451.1552,0.157534,-497.261879,-497.252249,-497.251304,-497.29675,35.389,-1736.3004602571,-1747.143188268,-1757.811468777,-1608.1593574031 -gdb_100798,CC(CC#C)C(O)CO,3.99612,0.72151,0.69889,1.8051,80.76,-0.2558,0.0478,0.3036,1664.6925,0.179374,-424.18888,-424.178048,-424.177104,-424.225,39.622,-1963.5020163781,-1975.3688390771,-1987.223739105,-1823.2857578371 -gdb_100799,CC(CC#N)C(O)CO,4.0273,0.72342,0.69864,2.6238,75.67,-0.271,0.0289,0.2999,1630.4008,0.169171,-440.297458,-440.287005,-440.286061,-440.333388,37.501,-1883.0315172361,-1894.2469855931,-1905.5088896161,-1749.0734059521 -gdb_100800,CC(CO)C(C)CC#C,2.80811,0.82989,0.67803,1.1754,88.4,-0.2573,0.0547,0.312,1690.9957,0.202434,-388.257535,-388.246261,-388.245317,-388.294171,41.363,-2142.9168796221,-2156.28407634,-2169.324968378,-1989.909477625 -gdb_100801,CC(CO)C(C)CC#N,2.83012,0.82956,0.67782,3.665,83.21,-0.2768,0.035,0.3118,1659.4539,0.192222,-404.366712,-404.355798,-404.354854,-404.403278,39.231,-2062.8222583711,-2075.526178076,-2087.974074109,-1916.148304711 -gdb_100802,CC(CO)C(O)CC#C,3.88563,0.72752,0.70197,0.8584,81.05,-0.2555,0.0489,0.3044,1666.613,0.178474,-424.185049,-424.173746,-424.172802,-424.221749,40.425,-1961.098029399,-1972.669295359,-1984.524195387,-1821.245726078 -gdb_100803,CC(CO)C(O)CC#N,3.90968,0.72707,0.70158,4.4981,76,-0.275,0.03,0.305,1635.0109,0.168384,-440.293439,-440.282591,-440.281647,-440.329865,38.198,-1880.5095585651,-1891.477160867,-1902.73906489,-1746.862691745 -gdb_100804,CC(CO)N(C)CC#N,2.53437,1.02317,0.85179,4.1988,80.07,-0.2468,0.0172,0.264,1422.6927,0.181365,-420.396663,-420.386391,-420.385447,-420.432265,37.431,-1933.012609086,-1945.230209316,-1957.085109344,-1792.111110717 -gdb_100805,CCC(C)C(C)CC#C,3.59156,0.75068,0.65685,0.7925,95.74,-0.2572,0.0566,0.3137,1795.0299,0.225788,-352.335057,-352.32346,-352.322516,-352.372326,42.692,-2327.8958651691,-2342.8381094771,-2357.064993525,-2162.170738269 -gdb_100806,CCC(C)C(C)CC#N,3.61592,0.752,0.65542,4.2238,90.49,-0.3082,0.0376,0.3458,1762.8654,0.215517,-368.444545,-368.433206,-368.432262,-368.482405,40.615,-2247.9963992171,-2262.2113605941,-2275.845248637,-2089.0195041031 -gdb_100807,CCC(C)C(O)CC#C,3.6891,0.76564,0.66696,1.685,88.65,-0.2544,0.0512,0.3056,1740.5459,0.201762,-388.262786,-388.251269,-388.250325,-388.299848,41.726,-2146.2119293811,-2159.4266414121,-2172.46753345,-1993.4718462181 -gdb_100808,CCC(C)C(O)CC#N,3.70599,0.76582,0.66699,5.0534,83.51,-0.2837,0.0323,0.316,1708.3232,0.191709,-404.371492,-404.360435,-404.359491,-404.408214,39.497,-2065.8217513911,-2078.4359373091,-2090.883833342,-1919.245689135 -gdb_100809,CCC(C)N(C)CC#N,2.09149,1.0563,0.88181,4.3445,86.68,-0.2282,0.0287,0.2569,1473.5201,0.203656,-384.475122,-384.464026,-384.463082,-384.511653,39.767,-2118.579570566,-2132.0578363771,-2145.098728415,-1965.1460899581 -gdb_100810,CCC(O)C(C)CC#C,3.69153,0.76379,0.66941,1.4729,88.57,-0.2539,0.058,0.3119,1734.1947,0.202113,-388.266762,-388.255434,-388.25449,-388.30331,41.529,-2148.7069051651,-2162.040216397,-2175.081108435,-1995.644282376 -gdb_100811,CCC(O)C(C)CC#N,3.69946,0.76488,0.66967,4.0984,83.39,-0.2811,0.0388,0.3199,1701.3145,0.191907,-404.376304,-404.365337,-404.364393,-404.412756,39.392,-2068.8413246991,-2081.5119864271,-2093.95988246,-1922.095835013 -gdb_100812,CCC(O)C(O)CC#C,3.87399,0.76725,0.67447,0.7628,81.45,-0.2491,0.0497,0.2989,1691.1242,0.178285,-424.191782,-424.180557,-424.179612,-424.2284,40.478,-1965.323047496,-1976.943259158,-1988.797531677,-1825.419288437 -gdb_100813,CCC(O)C(O)CC#N,3.88086,0.76754,0.67449,4.5136,76.44,-0.2713,0.0313,0.3026,1659.3297,0.168206,-440.300405,-440.289643,-440.288699,-440.336703,38.242,-1884.8807862591,-1895.902354335,-1907.164258358,-1751.153598287 -gdb_100814,COC(C)C(C)CC#C,3.57019,0.80016,0.68904,1.506,88.87,-0.2525,0.0556,0.308,1685.0017,0.201573,-388.25485,-388.243393,-388.242449,-388.291816,41.216,-2141.232017957,-2154.4843805281,-2167.525272566,-1988.43169393 -gdb_100815,COC(C)C(C)CC#N,3.58235,0.8013,0.6893,4.8239,83.65,-0.264,0.0362,0.3003,1652.1346,0.191434,-404.363873,-404.352811,-404.351867,-404.400615,39.06,-2061.0407603201,-2073.6518086931,-2086.099704726,-1914.4772482441 -gdb_100816,COC(C)C(O)CC#C,3.17767,0.85595,0.76918,2.892,81.76,-0.247,0.0565,0.3034,1565.0885,0.17843,-424.183731,-424.172646,-424.171702,-424.22035,39.654,-1960.2709725371,-1971.9790354591,-1983.833935487,-1820.367840987 -gdb_100817,COC(C)C(O)CC#N,3.1839,0.85978,0.77196,6.2925,76.67,-0.2743,0.0374,0.3117,1530.0325,0.168327,-440.292869,-440.282214,-440.28127,-440.329194,37.447,-1880.1518784351,-1891.240589974,-1902.502493997,-1746.441633206 -gdb_100818,NC(CC#N)C(O)CO,4.27422,0.73015,0.70763,6.6814,72.64,-0.2498,0.0416,0.2914,1597.836,0.158194,-456.343609,-456.333194,-456.33225,-456.379406,37.182,-1763.387513751,-1773.737647197,-1784.406555215,-1635.723317737 -gdb_100819,OCC(O)C(O)CC#C,4.21546,0.77494,0.68217,1.1075,74.28,-0.2605,0.0435,0.3039,1604.6679,0.156057,-460.119134,-460.108697,-460.107752,-460.154805,38.098,-1783.402540815,-1793.739496572,-1804.407777081,-1656.019468833 -gdb_100820,OCC(O)C(O)CC#N,4.10151,0.77028,0.67798,5.5953,69.16,-0.2821,0.0295,0.3116,1586.288,0.14523,-476.223855,-476.213522,-476.212578,-476.259691,36.523,-1700.5117394601,-1710.0247759,-1720.100687913,-1579.60958043 -gdb_100821,CC(CC=O)C(O)CO,3.97206,0.68984,0.6693,1.3105,75.76,-0.2523,-0.0264,0.2259,1708.0639,0.179089,-461.365231,-461.354298,-461.353354,-461.402509,38.469,-1937.4880032741,-1949.290820055,-1961.1457200831,-1797.742376483 -gdb_100822,CC(CO)C(C)CC=O,2.82937,0.7815,0.64526,3.0247,83.38,-0.2486,-0.02,0.2286,1743.3371,0.202127,-425.434785,-425.423411,-425.422467,-425.472524,40.195,-2117.466997109,-2130.770815418,-2143.811707456,-1964.8957138671 -gdb_100823,CC(CO)C(C)NC=O,2.24638,0.94218,0.83327,3.7972,79.72,-0.2473,0.0328,0.2802,1511.4803,0.191976,-441.511255,-441.500036,-441.499092,-441.548906,39.531,-2016.8484389951,-2029.3603409461,-2041.808236979,-1870.599308928 -gdb_100824,CC(CO)C(C)OC=O,2.4576,0.89214,0.79474,3.0175,76.23,-0.27,0.006,0.276,1531.7742,0.179255,-461.38648,-461.375491,-461.374547,-461.42349,38.383,-1950.8219420151,-1962.5896182921,-1974.4445183201,-1810.9081428121 -gdb_100825,CC(CO)C(O)CC=O,3.53404,0.68433,0.67401,3.2769,76.06,-0.2441,-0.0207,0.2234,1729.7007,0.17859,-461.36328,-461.352106,-461.351162,-461.400469,39.076,-1936.2637332151,-1947.915320327,-1959.770220355,-1796.462258123 -gdb_100826,CC(CO)N(C)CC=O,2.57337,0.94587,0.79197,2.4701,80.12,-0.2387,-0.0313,0.2074,1510.2268,0.191454,-441.468972,-441.458335,-441.457391,-441.505268,38.364,-1990.3154759481,-2003.192588137,-2015.64048417,-1843.216071186 -gdb_100827,CC(NC=O)C(O)CO,3.38091,0.78097,0.75562,3.2392,72.81,-0.2518,0.028,0.2798,1564.0222,0.169273,-477.441932,-477.431475,-477.430531,-477.478189,37.438,-1837.0143997391,-1848.226730551,-1859.488634574,-1703.005460226 -gdb_100828,CC(OC=N)C(O)CO,2.52911,0.93482,0.71575,2.825,74.46,-0.2601,0.0227,0.2828,1564.3312,0.168078,-477.412525,-477.401749,-477.400805,-477.449174,37.863,-1818.5612425761,-1829.573398017,-1840.83530204,-1684.798286591 -gdb_100829,CC(OC=O)C(O)CO,2.42254,0.95723,0.72096,3.1694,69.67,-0.2759,0.005,0.2809,1527.3624,0.155853,-497.316004,-497.305418,-497.304473,-497.352557,36.846,-1770.2643848821,-1780.507214289,-1791.175494798,-1643.178752166 -gdb_100830,CCC(C)C(C)CC=O,3.55323,0.71319,0.62822,2.914,90.54,-0.2462,-0.017,0.2292,1847.4257,0.225559,-389.512474,-389.500795,-389.49985,-389.550634,41.519,-2302.5507766591,-2317.4409377201,-2331.667194259,-2137.1287366061 -gdb_100831,CCC(C)C(C)NC=O,2.81248,0.86701,0.74299,3.6514,87.34,-0.2475,0.0346,0.2821,1639.1311,0.215415,-405.589624,-405.578246,-405.577302,-405.627492,40.712,-2202.3589246651,-2216.5487856821,-2230.182673725,-2043.1310259511 -gdb_100832,CCC(C)C(C)OC=O,3.21789,0.80183,0.67623,4.1713,84.02,-0.2736,0.0104,0.284,1710.0963,0.20243,-425.464928,-425.45364,-425.452696,-425.502593,39.699,-2136.3820008961,-2149.7397849791,-2162.780677017,-1983.7642819881 -gdb_100833,CCC(C)C(O)CC=O,3.62304,0.73126,0.64493,3.0139,83.39,-0.2479,-0.0163,0.2316,1781.761,0.201982,-425.442574,-425.431216,-425.430272,-425.4798,40.333,-2122.3546647101,-2135.6685231631,-2148.709415201,-1969.4614693511 -gdb_100834,CCC(O)C(C)CC=O,3.70259,0.72513,0.63811,3.2811,83.71,-0.2463,-0.0171,0.2292,1785.4893,0.201959,-425.443925,-425.432549,-425.431605,-425.481362,40.296,-2123.202429369,-2136.50499266,-2149.545884698,-1970.441638409 -gdb_100835,CCC(O)C(C)NC=O,2.38225,0.97,0.81469,4.2127,80.21,-0.2436,0.0381,0.2817,1522.5177,0.191982,-441.521461,-441.51038,-441.509436,-441.55854,39.379,-2023.2527958491,-2035.851294042,-2048.299190075,-1876.644730634 -gdb_100836,CCC(O)C(C)OC=O,2.20125,0.99333,0.79537,3.2053,76.7,-0.2753,0.0014,0.2766,1526.72,0.179227,-461.395034,-461.38419,-461.383246,-461.431883,38.177,-1956.1896540011,-1968.0483190831,-1979.903219111,-1816.1748258491 -gdb_100837,CCC(O)C(O)CC=O,3.86915,0.72845,0.64582,2.9206,76.49,-0.249,-0.0187,0.2302,1739.8259,0.178324,-461.370756,-461.359619,-461.358675,-461.407818,39.147,-1940.954990499,-1952.629795444,-1964.484695472,-1801.0738217641 -gdb_100838,COC(C)C(C)CC=O,3.55141,0.75494,0.65705,3.1056,83.85,-0.2476,-0.019,0.2287,1737.764,0.201358,-425.432698,-425.421208,-425.420264,-425.470387,40.025,-2116.1573858261,-2129.3884130911,-2142.429305129,-1963.554727134 -gdb_100839,COC(C)C(C)NC=O,2.73539,0.96763,0.80026,4.0538,80.54,-0.2487,0.0307,0.2793,1505.0527,0.191363,-441.508311,-441.497122,-441.496177,-441.545551,39.186,-2015.0010524991,-2027.5317797201,-2039.979048244,-1868.494016233 -gdb_100840,COC(C)C(C)OC=O,3.34451,0.83803,0.70641,3.8024,77.39,-0.2652,0.008,0.2732,1610.7122,0.178397,-461.382867,-461.371776,-461.370831,-461.420301,38.148,-1948.5547519981,-1960.258422357,-1972.112694876,-1808.9070166111 -gdb_100841,COC(C)C(O)CC=O,2.95915,0.80874,0.73455,4.3559,76.68,-0.2387,-0.0147,0.224,1620.1257,0.17847,-461.362699,-461.351655,-461.350711,-461.399866,38.391,-1935.8991504861,-1947.632313768,-1959.487213796,-1796.083870196 -gdb_100842,OCC(O)C(O)CC=O,4.11108,0.7291,0.64714,3.9339,69.16,-0.2484,-0.0175,0.2309,1667.5207,0.155357,-497.294349,-497.28363,-497.282686,-497.331001,37.441,-1756.6756774871,-1766.835048197,-1777.503956215,-1629.6521681621 -gdb_100843,CCN(C)C(=NC)C=O,2.23965,1.21293,0.91566,2.6672,85.5,-0.2196,-0.0569,0.1627,1379.3637,0.179251,-420.403787,-420.392776,-420.391832,-420.440535,38.188,-1937.4829832021,-1949.2368542811,-1961.091754309,-1797.300610147 -gdb_100844,CC(CO)C(C=O)C#C,2.03109,1.18509,0.7875,3.0189,78.86,-0.2516,-0.0319,0.2197,1423.6621,0.154687,-422.994079,-422.983248,-422.982304,-423.030752,37.87,-1841.6052555831,-1851.695600303,-1862.364508321,-1715.106971291 -gdb_100845,CC(CO)C(C=O)C#N,2.01638,1.20904,0.79444,2.9392,73.6,-0.2771,-0.0531,0.2239,1391.3802,0.144418,-439.099858,-439.089387,-439.088443,-439.136388,35.815,-1759.3783587501,-1768.805426457,-1778.88133847,-1639.167714638 -gdb_100846,CCC(C)C(C=O)C#C,1.99231,1.18533,0.79329,2.4306,86.1,-0.2501,-0.0312,0.219,1478.4969,0.178234,-387.072379,-387.061354,-387.06041,-387.109337,39.075,-2027.0724431321,-2038.8187841031,-2050.673684131,-1887.6380608051 -gdb_100847,CCC(C)C(C=O)C#N,1.97565,1.21162,0.79818,3.4265,80.65,-0.2753,-0.0526,0.2227,1444.7871,0.167951,-403.178497,-403.167812,-403.166868,-403.215476,37.043,-1945.0582718501,-1956.1287856281,-1967.390689651,-1812.0144411791 -gdb_100848,CCC(O)C(C=O)C#C,2.0147,1.21442,0.80055,1.28,79.23,-0.2532,-0.0376,0.2156,1428.2492,0.154454,-422.997382,-422.986537,-422.985593,-423.034464,37.954,-1843.6779178101,-1853.759477404,-1864.428385422,-1717.436284699 -gdb_100849,CCC(O)C(C=O)C#N,1.99562,1.19189,0.89282,2.1675,73.23,-0.2757,-0.052,0.2237,1357.0683,0.144385,-439.106895,-439.096531,-439.095587,-439.14333,35.658,-1763.7941395831,-1773.2883507531,-1783.364262766,-1643.523882116 -gdb_100850,CCN(C)C(C=O)C#C,2.11066,1.22836,0.82678,2.4473,83.68,-0.2298,-0.0354,0.1943,1414.896,0.166518,-403.099943,-403.089162,-403.088218,-403.136383,38.044,-1895.764929864,-1906.775202778,-1918.037106801,-1762.3828718421 -gdb_100851,CCN(C)C(C=O)C#N,2.52764,1.06181,0.89102,4.8782,77,-0.251,-0.0489,0.202,1376.5778,0.156161,-419.208095,-419.197614,-419.19667,-419.24431,36.08,-1815.0271118881,-1825.336457249,-1836.005365267,-1687.881238308 -gdb_100852,COC(C)C(C=O)C#C,2.01967,1.26928,0.84357,3.6117,79.55,-0.2465,-0.0244,0.222,1383.5214,0.154229,-422.989438,-422.978674,-422.977729,-423.025857,37.466,-1838.6929863141,-1848.825374137,-1859.493654646,-1712.0353147361 -gdb_100853,COC(C)C(C=O)C#N,2.0091,1.28402,0.8466,4.4903,74.32,-0.2707,-0.0458,0.2249,1355.9768,0.143887,-439.094843,-439.084415,-439.083471,-439.131149,35.453,-1756.2314011151,-1765.685451709,-1775.761363722,-1635.880194987 -gdb_100854,OCC(O)C(C=O)C#C,2.03999,1.22581,0.80272,2.6104,71.83,-0.262,-0.045,0.217,1366.7121,0.131614,-458.919277,-458.90897,-458.908026,-458.955775,36.07,-1658.3330945161,-1666.9745209551,-1676.457436963,-1544.8399342491 -gdb_100855,OCC(O)C(C=O)C#N,2.0582,1.20893,0.89452,3.5776,66.17,-0.2756,-0.049,0.2266,1292.7804,0.121268,-475.028016,-475.018025,-475.017081,-475.063963,34.084,-1577.9636243231,-1585.9141633531,-1594.8040833561,-1470.502080564 -gdb_100856,CC(CO)C(C=O)C=O,1.99308,1.15311,0.77821,3.0833,74.13,-0.2549,-0.0592,0.1956,1434.6334,0.154595,-460.169321,-460.158522,-460.157578,-460.206404,36.724,-1814.8953349981,-1825.005132497,-1835.674040515,-1688.3983057241 -gdb_100857,CC(CO)N(C=N)C=O,1.83069,1.367,1.092,1.5147,75.06,-0.2537,-0.0241,0.2296,1234.474,0.158364,-456.367178,-456.357103,-456.356159,-456.402671,35.662,-1778.1772733721,-1788.740759878,-1799.409667896,-1650.322314622 -gdb_100858,CC(CO)N(C=O)C=O,2.40968,1.12534,0.9917,6.6299,70.76,-0.2412,-0.0285,0.2127,1275.7711,0.144713,-476.251953,-476.241681,-476.240737,-476.288062,35.206,-1718.1434873421,-1727.694801831,-1737.770713844,-1597.412638269 -gdb_100859,CCC(C)C(C=O)C=O,1.96329,1.14727,0.7744,3.5805,81.11,-0.2525,-0.0577,0.1949,1497.8846,0.178104,-424.247436,-424.236427,-424.235483,-424.28486,37.953,-2000.2464333821,-2012.0021869881,-2023.857087016,-1860.8484465771 -gdb_100860,CCC(C)N(C=N)C=O,1.69438,1.26752,1.14821,2.0239,82.1,-0.2519,-0.0205,0.2314,1302.363,0.181467,-420.445262,-420.434853,-420.433908,-420.481209,37.068,-1963.5089189771,-1975.640550474,-1987.494822993,-1822.823911213 -gdb_100861,CCC(C)N(C=O)C=O,2.02344,1.14048,1.056,5.9609,77.37,-0.2479,-0.0346,0.2134,1320.7616,0.168244,-440.33091,-440.320508,-440.319564,-440.366899,36.426,-1904.0229483041,-1915.2704196201,-1926.5323236431,-1770.101860051 -gdb_100862,CCC(O)C(C=O)C=O,2.238,1.12676,0.80746,2.1671,73.38,-0.2594,-0.0609,0.1984,1420.9531,0.154726,-460.177542,-460.166881,-460.165937,-460.214588,36.542,-1820.0540864871,-1830.2504802281,-1840.919388246,-1693.53383938 -gdb_100863,CCN(C)C(C=O)C=O,2.36882,1.07752,0.89528,2.1871,76.97,-0.2162,-0.0421,0.1741,1389.7471,0.166518,-440.280855,-440.270184,-440.269239,-440.317183,36.944,-1872.612985309,-1883.691656704,-1894.952933218,-1738.904622607 -gdb_100864,COC(C)C(C=O)C=O,1.92992,1.29428,0.85105,2.4079,74.01,-0.2557,-0.0557,0.2001,1371.1771,0.154272,-460.168076,-460.157383,-460.156439,-460.205015,36.199,-1814.1140862931,-1824.2903997461,-1834.959307764,-1687.5266957231 -gdb_100865,OCC(O)C(C=O)C=O,2.25483,1.13632,0.80836,1.9625,66.26,-0.2666,-0.0698,0.1968,1360.4003,0.131857,-496.098863,-496.088734,-496.08779,-496.135449,34.669,-1634.3490730271,-1643.101568559,-1652.584484567,-1520.6551098801 -gdb_100866,CC(CO)C(CO)C#C,2.39689,1.01155,0.74556,2.0872,80.95,-0.2586,0.0428,0.3014,1521.1812,0.179212,-424.183233,-424.172171,-424.171227,-424.219495,39.944,-1959.958473055,-1971.680968684,-1983.535868712,-1819.831320792 -gdb_100867,CC(CO)C(CO)C#N,2.43658,1.01176,0.74884,2.786,75.68,-0.2791,0.0257,0.3048,1496.1036,0.168867,-440.291337,-440.280566,-440.279622,-440.327569,37.969,-1879.1905346471,-1890.2064551421,-1901.468359165,-1745.421931081 -gdb_100868,CCC(C#C)C(C)CO,2.31288,1.01781,0.74481,0.9924,88.19,-0.2557,0.0527,0.3084,1580.8545,0.20238,-388.259825,-388.248378,-388.247434,-388.296493,41.525,-2144.353875232,-2157.6125128931,-2170.653404931,-1991.3665535231 -gdb_100869,CCC(C#C)C(C)OC,2.24592,1.1123,0.78871,1.3811,88.48,-0.2476,0.0588,0.3064,1534.6921,0.201726,-388.25388,-388.242378,-388.241434,-388.290867,41.189,-2140.623334227,-2153.8474588931,-2166.888350931,-1987.8361878891 -gdb_100870,CCC(C#C)C(O)CO,2.34117,1.0282,0.75057,2.1792,80.77,-0.2583,0.04,0.2984,1532.7417,0.179418,-424.189901,-424.179066,-424.178122,-424.225914,39.604,-1964.1427030671,-1976.0076432391,-1987.862543267,-1823.8593010631 -gdb_100871,CCC(C#N)C(C)CO,2.36411,1.01812,0.7488,3.1182,82.91,-0.2739,0.0345,0.3084,1553.41,0.192148,-404.369483,-404.358366,-404.357422,-404.406104,39.427,-2064.56108581,-2077.1376211881,-2089.585517221,-1917.9216451451 -gdb_100872,CCC(C#N)C(C)OC,2.29792,1.11205,0.79342,4.3295,83.35,-0.2646,0.041,0.3056,1507.8014,0.191556,-404.363897,-404.352749,-404.351805,-404.40071,39.09,-2061.055820536,-2073.6129031351,-2086.060799168,-1914.536861599 -gdb_100873,CCC(C#N)C(O)CO,2.42682,1.03075,0.75773,3.0657,75.81,-0.2788,0.0338,0.3127,1501.5077,0.16899,-440.299609,-440.288967,-440.288023,-440.335628,37.769,-1884.381289095,-1895.4781582511,-1906.7400622741,-1750.479026112 -gdb_100874,CCC(C#N)N(C)CC,1.60121,1.34485,0.96111,3.4015,86.82,-0.2329,0.034,0.2668,1415.7505,0.203898,-384.478727,-384.467466,-384.466522,-384.515712,39.815,-2120.841740511,-2134.216467337,-2147.257359375,-1967.6931489891 -gdb_100875,CCC(C)C(CC)C#C,2.21755,1.00959,0.73895,0.6398,95.62,-0.2577,0.0561,0.3138,1651.1067,0.225766,-352.337043,-352.325337,-352.324393,-352.374195,42.811,-2329.142098043,-2344.0159438701,-2358.242827918,-2163.34355259 -gdb_100876,CCC(C)C(CC)C#N,2.25241,1.01098,0.74035,3.9963,90.22,-0.3088,0.0381,0.3469,1624.5372,0.215614,-368.447037,-368.435671,-368.434727,-368.484192,40.674,-2249.5601516451,-2263.7581702791,-2277.392058322,-2090.1408626861 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-gdb_100881,CCC(C)C(OC)C#N,2.23403,1.08861,0.77861,3.3338,83.65,-0.2839,0.0192,0.3031,1528.2655,0.191447,-404.360725,-404.34958,-404.348636,-404.397491,39.118,-2059.0653619881,-2071.6243271141,-2084.072223147,-1912.5169101281 -gdb_100882,CCC(N)C(NC)C#N,2.33381,1.04354,0.76835,5.4673,83.93,-0.2408,0.0379,0.2787,1544.7053,0.193398,-400.523347,-400.512241,-400.511297,-400.559795,39.621,-2000.237020747,-2012.8198312151,-2025.267727248,-1853.128830859 -gdb_100883,CCC(O)C(CC)C#C,2.27638,1.02049,0.74377,1.6813,88.5,-0.2551,0.0522,0.3073,1603.5552,0.20187,-388.263722,-388.252118,-388.251174,-388.30113,41.758,-2146.799277805,-2159.959396553,-2173.000288591,-1994.276312756 -gdb_100884,CCC(O)C(CC)C#N,2.5536,0.95564,0.82945,3.0154,82.75,-0.2804,0.0277,0.3082,1533.8524,0.192054,-404.378024,-404.366997,-404.366053,-404.414422,39.296,-2069.920640179,-2082.5536513671,-2095.0015474,-1923.141265007 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-gdb_100889,CCC(O)C(OC)C#N,2.32892,1.08563,0.78285,4.5602,76.71,-0.286,0.0168,0.3029,1485.4109,0.167874,-440.284932,-440.274075,-440.273131,-440.321261,37.885,-1875.1713395021,-1886.133294223,-1897.395198246,-1741.463604309 -gdb_100890,CCN(C)C(CN)C#N,1.76965,1.27475,0.90151,3.5476,83.42,-0.2346,0.0309,0.2655,1418.1514,0.193439,-400.521411,-400.510382,-400.509437,-400.558002,39.118,-1999.022163323,-2011.653291984,-2024.100560508,-1852.003707222 -gdb_100891,CCN(C)C(CO)C#N,2.26224,1.17951,0.90325,4.8596,80.37,-0.2463,0.0229,0.2692,1369.3516,0.181013,-420.397052,-420.386486,-420.385542,-420.433155,37.702,-1933.256710087,-1945.2898226711,-1957.144722699,-1792.669593727 -gdb_100892,CNC(C#N)C(C)CO,2.34244,1.05539,0.76559,2.1258,79.97,-0.2475,0.0278,0.2753,1506.3854,0.180752,-420.405849,-420.394769,-420.393825,-420.442443,38.825,-1938.77690676,-1950.487479718,-1962.342379746,-1798.497897319 -gdb_100893,CNC(C#N)C(C)OC,2.27666,1.1514,0.80963,3.6168,80.43,-0.2496,0.0349,0.2845,1464.8939,0.180229,-420.400313,-420.389186,-420.388242,-420.437296,38.459,-1935.303016936,-1946.984096971,-1958.838996999,-1795.268108496 -gdb_100894,CNC(C#N)C(N)CO,2.36027,1.05523,0.76664,4.6272,76.61,-0.2603,0.0189,0.2792,1482.889,0.170901,-436.454891,-436.444401,-436.443457,-436.490656,37.492,-1820.947031794,-1832.1386548091,-1843.400558832,-1686.525191359 -gdb_100895,CNC(C#N)C(O)CO,1.85035,1.12227,1.00336,3.3294,72.66,-0.2561,0.0249,0.2809,1345.1485,0.158194,-456.332241,-456.321755,-456.320811,-456.368357,36.884,-1756.253991439,-1766.559571746,-1777.228479764,-1628.789970796 -gdb_100896,CNC(C)C(NC)C#N,2.40781,1.00269,0.86996,3.9395,83.53,-0.2292,0.0272,0.2564,1488.8285,0.193025,-400.519438,-400.508322,-400.507377,-400.55589,39.27,-1997.784088066,-2010.3606234441,-2022.807891968,-1850.678408214 -gdb_100897,CNC(C)C(OC)C#N,2.07741,1.17628,0.91412,3.9508,80.48,-0.225,0.0222,0.2472,1405.0575,0.180223,-420.397464,-420.386452,-420.385508,-420.433836,38.435,-1933.5152437951,-1945.2684873651,-1957.123387393,-1793.096927356 -gdb_100898,COC(C#C)C(C)CO,2.35361,1.02456,0.82935,1.5142,81.09,-0.2582,0.0336,0.2918,1467.648,0.178551,-424.174755,-424.163561,-424.162617,-424.211174,39.766,-1954.6384517531,-1966.2781161941,-1978.133016222,-1814.6098184031 -gdb_100899,COC(C#C)C(O)CO,2.49306,1.03673,0.8502,3.2918,74.2,-0.2517,0.024,0.2756,1407.6794,0.155887,-460.103911,-460.093415,-460.092471,-460.139613,37.599,-1773.8499713081,-1784.149904034,-1794.818812052,-1646.486352105 -gdb_100900,COC(C#N)C(C)CO,2.3384,1.08813,0.77918,2.8236,76.42,-0.2757,0.0149,0.2906,1466.881,0.167901,-440.281245,-440.270291,-440.269346,-440.317766,37.903,-1872.8577138191,-1883.758800167,-1895.020076681,-1739.2704603541 -gdb_100901,COC(C#N)C(N)CO,2.48248,1.03535,0.84056,5.5106,72.87,-0.2435,0.019,0.2625,1409.4013,0.157465,-456.326204,-456.315499,-456.314555,-456.36221,37.201,-1752.4657196061,-1762.633875442,-1773.30278346,-1624.9326729731 -gdb_100902,COC(C#N)C(O)CO,2.52694,1.03554,0.85042,3.6974,69.25,-0.2676,0.0041,0.2717,1383.9698,0.145377,-476.209378,-476.199161,-476.198217,-476.245021,35.725,-1691.4272916671,-1701.0131191511,-1711.0890311641,-1570.4040234 -gdb_100903,COC(C)C(CO)C#C,2.16064,1.12599,0.78974,2.122,81.57,-0.2511,0.0558,0.3069,1482.5174,0.178164,-424.175527,-424.164166,-424.163222,-424.212496,39.998,-1955.1228887011,-1966.6577591391,-1978.512659167,-1815.4393853011 -gdb_100904,COC(C)C(CO)C#N,2.18755,1.12973,0.79311,4.7286,76.37,-0.2672,0.0376,0.3048,1454.5939,0.167905,-440.284598,-440.27357,-440.272626,-440.321465,37.923,-1874.9617514961,-1885.816402178,-1897.078306201,-1741.5916161451 -gdb_100905,COC(C)C(OC)C#C,2.00184,1.32572,0.85905,0.957,82.15,-0.2436,0.0334,0.277,1398.0993,0.177819,-424.168598,-424.157352,-424.156408,-424.205234,39.537,-1950.77487884,-1962.381912813,-1974.236812841,-1810.8824149431 -gdb_100906,COC(C)C(OC)C#N,2.09818,1.24677,0.91391,3.7201,76.8,-0.2643,0.0205,0.2848,1368.0244,0.167324,-440.273212,-440.262238,-440.261293,-440.309886,37.478,-1867.8169340221,-1878.7054701901,-1889.966746704,-1734.3256894341 -gdb_100907,NC(CO)C(CO)C#N,2.39988,1.01969,0.75047,3.8054,72.14,-0.252,0.0277,0.2797,1474.5407,0.158057,-456.334942,-456.324257,-456.323313,-456.371136,37.564,-1757.9488932481,-1768.129599264,-1778.798507282,-1630.533818307 -gdb_100908,NCC(C#N)C(O)CO,2.47716,1.03051,0.75952,2.6884,72.22,-0.2457,0.0317,0.2774,1467.7026,0.158358,-456.341201,-456.330696,-456.329751,-456.377037,37.212,-1761.876472079,-1772.170129715,-1782.838410224,-1634.236748916 -gdb_100909,OCC(O)C(CO)C#C,2.44893,1.00991,0.74717,1.8668,73.82,-0.2632,0.0334,0.2966,1479.7309,0.156222,-460.10961,-460.099098,-460.098153,-460.145433,38.084,-1777.4261450991,-1787.716037681,-1798.38431819,-1650.1384544851 -gdb_100910,OCC(O)C(CO)C#N,2.67632,0.9508,0.83069,1.3394,68.23,-0.2716,0.0111,0.2827,1412.8386,0.14586,-476.220424,-476.210218,-476.209274,-476.256059,36.078,-1698.3587560811,-1707.951486164,-1718.027398177,-1577.330467742 -gdb_100911,CC(CO)C(CO)C=O,2.27342,1.03847,0.75194,2.7405,75.83,-0.2437,-0.0163,0.2274,1506.2881,0.178935,-461.357633,-461.346475,-461.345531,-461.394585,39.017,-1932.7201898921,-1944.381817148,-1956.236717176,-1792.7699951671 -gdb_100912,CCC(C)C(CC)C=O,2.15508,0.9961,0.72905,2.78,90.12,-0.2426,-0.0164,0.2262,1659.7717,0.225524,-389.514321,-389.502521,-389.501577,-389.55262,41.682,-2303.7097857821,-2318.5240182541,-2332.750902302,-2138.3749694801 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-gdb_100921,CCC(O)C(OC)C=O,2.20594,1.079,0.77184,2.5444,76.42,-0.2423,-0.0292,0.213,1517.637,0.17793,-461.357444,-461.346068,-461.345123,-461.395173,38.935,-1932.6015906911,-1944.126420985,-1955.980693504,-1793.1389704591 -gdb_100922,CCN(C)C(CO)C=O,2.13229,1.11037,1.03081,2.4016,79.31,-0.2145,-0.0371,0.1774,1355.2359,0.191257,-441.471925,-441.461027,-441.460083,-441.508308,38.715,-1992.168510025,-2004.8818423651,-2017.329738398,-1845.123698546 -gdb_100923,CCN(C=O)C(C)CO,1.79708,1.36867,1.00685,3.578,80.15,-0.2352,0.0317,0.2669,1319.1214,0.192552,-441.508508,-441.497677,-441.496732,-441.544739,38.76,-2015.1246717721,-2027.880047215,-2040.327315739,-1867.984478925 -gdb_100924,COC(C)C(CO)C=O,1.92908,1.18775,0.81117,2.5653,75.81,-0.245,-0.0234,0.2215,1458.6631,0.178521,-461.354575,-461.3434,-461.342456,-461.391696,38.655,-1930.8012673701,-1942.4522269731,-1954.307127001,-1790.9571216661 -gdb_100925,COC(C)C(OC)C=O,1.94691,1.24625,0.91287,1.9664,76.52,-0.2397,-0.0242,0.2155,1394.2769,0.177487,-461.346471,-461.335148,-461.334204,-461.383916,38.416,-1925.7159344341,-1937.2740227051,-1949.1289227331,-1786.0751016461 -gdb_100926,COC(C=O)C(C)CO,1.92376,1.35549,0.85456,3.0749,76.5,-0.2343,-0.0166,0.2177,1384.572,0.178531,-461.352876,-461.341793,-461.340849,-461.389609,38.636,-1929.7351295791,-1941.44382001,-1953.298720038,-1789.647510383 -gdb_100927,COC(C=O)C(O)CO,2.11846,1.08096,0.85293,3.8679,68.95,-0.2489,-0.0398,0.2091,1408.7545,0.155515,-497.282307,-497.271705,-497.270761,-497.318965,36.637,-1749.1192141091,-1759.352003372,-1770.0209113901,-1622.099469838 -gdb_100928,OCC(O)C(CO)C=O,2.52427,0.99607,0.83422,2.1774,68.3,-0.2429,-0.0181,0.2249,1412.389,0.155926,-497.288877,-497.278195,-497.277251,-497.325104,37.27,-1753.2419482391,-1763.424536782,-1774.0934448,-1625.9517475891 -gdb_100929,CC(CO)C(CO)CO,2.49096,0.89958,0.70605,3.2925,78.41,-0.2447,0.0599,0.3046,1622.0509,0.203955,-462.544585,-462.533432,-462.532488,-462.581111,40.617,-2049.6916325461,-2063.133502835,-2076.174394873,-1896.103157215 -gdb_100930,CCC(C)C(CC)CC,1.68818,1.01506,0.8092,0.0731,99.36,-0.2907,0.0827,0.3734,1716.4392,0.273309,-354.775256,-354.762879,-354.761934,-354.813292,45.268,-2603.4394596321,-2621.4464578961,-2638.044698455,-2411.453708591 -gdb_100931,CCC(C)C(CC)CO,2.19657,0.94658,0.70761,1.4497,92.75,-0.2632,0.0769,0.3401,1726.6629,0.250089,-390.695348,-390.683364,-390.68242,-390.732709,43.879,-2416.9632376111,-2433.4391139151,-2448.851989973,-2237.6688560951 -gdb_100932,CCC(C)C(CC)OC,2.27658,0.9445,0.7942,0.9775,92.84,-0.2417,0.0808,0.3225,1663.9523,0.249021,-390.695142,-390.682818,-390.681874,-390.733237,43.823,-2416.833970757,-2433.0964940011,-2448.509370059,-2238.000180847 -gdb_100933,CCC(C)C(CO)CO,2.42598,0.90395,0.70152,2.5511,85.18,-0.2477,0.0637,0.3115,1689.1068,0.227737,-426.623417,-426.612131,-426.611187,-426.660009,41.68,-2235.4926548831,-2250.6287994721,-2264.85568352,-2068.8306570461 -gdb_100934,CCC(C)C(CO)OC,2.42051,0.90881,0.79087,1.3805,86.04,-0.2387,0.0741,0.3128,1626.3905,0.225636,-426.617286,-426.605235,-426.604291,-426.655055,42.522,-2231.645397204,-2246.3014974081,-2260.528381456,-2065.7219774601 -gdb_100935,CCC(CC)C(C)CO,2.18915,0.9695,0.7477,1.3327,92.2,-0.2615,0.0755,0.337,1665.7052,0.250016,-390.69546,-390.683388,-390.682444,-390.733071,43.954,-2417.0335186191,-2433.4541741311,-2448.867050189,-2237.8960143531 -gdb_100936,CCC(CC)C(C)OC,1.70193,1.09753,0.86033,0.983,93.02,-0.2479,0.0796,0.3275,1612.0539,0.249081,-390.695246,-390.682958,-390.682014,-390.733385,43.771,-2416.8992316931,-2433.1843452611,-2448.597221319,-2238.0930521791 -gdb_100937,CCC(CC)C(O)CO,1.81603,1.00793,0.78814,2.5155,85.11,-0.2529,0.0651,0.318,1627.6105,0.227002,-426.628493,-426.616931,-426.615987,-426.665517,42.111,-2238.6778905671,-2253.6408426721,-2267.8677267201,-2072.2869766181 -gdb_100938,CCC(CO)C(C)CO,1.76305,1.0113,0.78928,2.0313,84.96,-0.2592,0.0688,0.328,1618.8193,0.226315,-426.6202,-426.608163,-426.607219,-426.658032,42.87,-2233.4739584301,-2248.13884376,-2262.365727808,-2067.590071753 -gdb_100939,CCC(CO)C(C)OC,2.0626,1.09145,0.78641,3.0775,85.92,-0.2432,0.0753,0.3185,1577.1437,0.226436,-426.621379,-426.609718,-426.608774,-426.658758,41.853,-2234.2137915411,-2249.114620255,-2263.341504303,-2068.045643287 -gdb_100940,CCC(CO)C(O)CO,2.46111,0.88039,0.75898,2.2993,78.17,-0.2545,0.0638,0.3183,1597.9289,0.203513,-462.549714,-462.538382,-462.537438,-462.58648,40.854,-2052.9101262071,-2066.239672385,-2079.2805644231,-1899.472253036 -gdb_100941,CCC(O)C(CC)CC,2.13637,0.98778,0.75348,1.3943,92.32,-0.2593,0.0708,0.3301,1679.9298,0.249727,-390.704124,-390.692052,-390.691108,-390.741684,44.055,-2422.470256595,-2438.890912107,-2454.303788165,-2243.30074937 -gdb_100942,CCC(O)C(CC)CO,2.42609,0.91203,0.70274,0.1472,85.92,-0.2559,0.0741,0.3301,1698.4574,0.226149,-426.626116,-426.614162,-426.613218,-426.663769,42.877,-2237.1863016741,-2251.9032702511,-2266.130154299,-2071.190090886 -gdb_100943,CCC(O)C(CC)OC,2.41954,0.95612,0.80559,2.2586,85.84,-0.2466,0.0742,0.3208,1604.8024,0.226025,-426.626592,-426.614791,-426.613847,-426.663942,42.129,-2237.4849959581,-2252.2979734121,-2266.52485746,-2071.298649943 -gdb_100944,CCC(O)C(CO)CO,2.20819,0.9763,0.80694,2.0946,78.23,-0.2552,0.0584,0.3136,1545.097,0.203896,-462.551843,-462.540635,-462.539691,-462.588456,40.627,-2054.2460928681,-2067.653450162,-2080.6943422,-1900.71221082 -gdb_100945,CCC(O)C(CO)OC,2.45264,1.03668,0.86618,2.228,78.73,-0.2501,0.07,0.3201,1475.2975,0.203938,-462.55217,-462.541274,-462.54033,-462.588173,39.611,-2054.4512883111,-2068.054428413,-2081.095320451,-1900.5346257731 -gdb_100946,CCC(OC)C(C)CO,2.27815,0.99171,0.73998,1.1744,85.62,-0.2439,0.0765,0.3203,1626.3867,0.225823,-426.61758,-426.605666,-426.604722,-426.655036,42.483,-2231.82988485,-2246.571953787,-2260.798837835,-2065.710054789 -gdb_100947,CCC(OC)C(C)OC,2.08734,1.11109,0.82586,1.7529,86.43,-0.241,0.0735,0.3144,1552.0455,0.224927,-426.611175,-426.599103,-426.598159,-426.649159,42.162,-2227.8106897051,-2242.4536122201,-2256.680496268,-2062.022184396 -gdb_100948,CCC(OC)C(O)CO,2.33376,1.00574,0.74938,1.3894,78.66,-0.2484,0.0596,0.308,1572.8171,0.202734,-462.547268,-462.535791,-462.534847,-462.584565,40.661,-2051.3752391931,-2064.6137965661,-2077.6546886041,-1898.2705733011 -gdb_100949,COC(C)C(CO)CO,2.47279,0.97042,0.74464,3.2577,78.94,-0.2459,0.0652,0.3111,1575.5175,0.203054,-462.542903,-462.531476,-462.530531,-462.580251,40.529,-2048.6361624081,-2061.9060952311,-2074.94635976,-1895.5634994751 -gdb_100950,COC(C)C(CO)OC,2.30198,1.04436,0.76414,1.5296,79.44,-0.2333,0.0745,0.3078,1556.3432,0.201708,-462.535351,-462.523507,-462.522562,-462.573272,40.944,-2043.8972144401,-2056.9054760101,-2069.9457405391,-1891.1841141641 -gdb_100951,COC(CO)C(C)CO,2.20706,1.04185,0.79462,2.0184,78.41,-0.2525,0.0699,0.3224,1517.9797,0.203116,-462.541966,-462.530542,-462.529598,-462.579449,40.526,-2048.0481864751,-2061.320001825,-2074.360893863,-1895.060237257 -gdb_100952,COC(CO)C(O)CO,2.65966,0.91985,0.80396,3.1365,71.59,-0.2447,0.0657,0.3104,1498.2622,0.179846,-498.471682,-498.460609,-498.459665,-498.508392,38.973,-1867.6111110701,-1879.325449082,-1891.18034911,-1727.253035495 -gdb_100953,OCC(O)C(CO)CO,2.08507,1.11055,0.77041,3.0913,70.93,-0.2438,0.0548,0.2987,1468.0657,0.1803,-498.473138,-498.462158,-498.461214,-498.509415,39.583,-1868.5247641741,-1880.297460523,-1892.152360551,-1727.8949772021 -gdb_100954,CC(CO)C1(C)CC1C,2.05296,1.17264,0.96479,1.3754,88.96,-0.2563,0.0777,0.3341,1413.7637,0.226682,-389.482488,-389.471283,-389.470339,-389.5183,41.843,-2283.734291785,-2298.9218921121,-2313.14877616,-2116.8388606 -gdb_100955,CC(CO)C1(C)CC1O,2.08755,1.20652,0.98694,2.7551,81.51,-0.2462,0.0733,0.3194,1347.5347,0.203215,-425.40759,-425.396687,-425.395743,-425.44319,40.58,-2100.4018898541,-2114.001264902,-2127.04215694,-1946.488364861 -gdb_100956,CC(CO)C1(C)CN1C,2.1474,1.17611,0.99079,0.9956,85.87,-0.2191,0.0747,0.2938,1371.6274,0.214809,-405.515779,-405.504717,-405.503772,-405.551487,40.947,-2156.0205225601,-2170.4086764211,-2184.041936955,-1995.437204406 -gdb_100957,CC(CO)C1(C)OC1C,2.14718,1.12962,0.95949,1.2028,81.64,-0.2528,0.0679,0.3207,1391.6276,0.202312,-425.414005,-425.402851,-425.401907,-425.450367,40.532,-2104.427360089,-2117.869230378,-2130.910122416,-1950.9919969541 -gdb_100958,CC(CO)C1(O)CC1C,2.15346,1.17184,0.96439,0.2361,81.91,-0.249,0.0739,0.3229,1371.1332,0.202818,-425.410716,-425.399753,-425.398809,-425.446294,40.757,-2102.363482988,-2115.925207496,-2128.9660995341,-1948.436152797 -gdb_100959,CC(CO)C1(O)CC1O,2.56675,1.10289,0.89189,1.7294,74.74,-0.2484,0.0673,0.3157,1356.0284,0.179534,-461.327846,-461.317308,-461.316363,-461.36386,39.351,-1914.0285793091,-1926.0792621451,-1937.9335346641,-1773.489781142 -gdb_100960,CC1(CC1O)C(O)CO,3.16042,0.91347,0.88657,2.4754,74.74,-0.2509,0.0624,0.3133,1412.6104,0.179925,-461.335265,-461.324786,-461.323842,-461.370629,38.918,-1918.6840685801,-1930.771774447,-1942.6266744751,-1777.737389563 -gdb_100961,CC1CC1(C)C(O)CO,2.64477,0.97684,0.89635,2.5338,81.79,-0.2505,0.0587,0.3093,1451.5637,0.203486,-425.412297,-425.401479,-425.400535,-425.448084,40.166,-2103.3555747171,-2117.0082880301,-2130.049180068,-1949.5593939071 -gdb_100962,CC1CC1(O)C(O)CO,3.31826,0.96567,0.86028,2.1987,75.33,-0.245,0.0603,0.3054,1417.8892,0.180025,-461.341126,-461.330795,-461.329851,-461.376072,38.716,-1922.3618988291,-1934.5424760281,-1946.3973760561,-1781.1529210501 -gdb_100963,CC1NC1(C)C(O)CO,2.68752,1.00602,0.92739,2.1017,78.46,-0.2505,0.0605,0.311,1402.2266,0.192475,-441.454905,-441.444386,-441.443442,-441.490153,39.154,-1981.488306845,-1994.4394650961,-2006.887361129,-1833.7312726511 -gdb_100964,CC1OC1(C)C(O)CO,3.34771,0.98909,0.84957,2.8802,74.95,-0.2518,0.0788,0.3306,1415.6,0.180153,-461.347272,-461.337112,-461.336168,-461.382061,37.928,-1926.2185691431,-1938.5064503811,-1950.361350409,-1784.9110724511 -gdb_100965,CCC(C)C1(C)CC1C,2.19165,1.042,0.96928,0.0553,96.08,-0.2539,0.0817,0.3356,1500.8924,0.250053,-353.560648,-353.549199,-353.548255,-353.59675,43.126,-2469.1136280741,-2485.9258492021,-2501.33872526,-2289.285236399 -gdb_100966,CCC(C)C1(C)CC1O,2.22509,1.07184,0.99021,1.3349,88.94,-0.2495,0.0806,0.3301,1432.4199,0.226437,-389.484702,-389.473545,-389.4726,-389.520514,41.912,-2285.1235967111,-2300.3413174701,-2314.567574009,-2118.2281655261 -gdb_100967,CCC(C)C1(C)CN1C,2.28303,1.05209,0.99113,1.1682,92.92,-0.2172,0.0792,0.2964,1458.4062,0.238047,-369.594101,-369.582745,-369.581801,-369.630162,42.302,-2341.5015153071,-2357.4829145191,-2372.302794572,-2168.0247697301 -gdb_100968,CCC(C)C1(C)OC1C,2.20833,1.05416,0.9897,1.6681,89.02,-0.2529,0.0815,0.3344,1456.6748,0.225663,-389.492869,-389.481459,-389.480515,-389.529482,41.785,-2290.248462714,-2305.3074236961,-2319.534307744,-2123.855666238 -gdb_100969,CCC(C)C1(O)CC1C,2.31717,1.03987,0.96971,1.2589,89.05,-0.2482,0.0744,0.3226,1457.8653,0.226145,-389.488589,-389.477355,-389.476411,-389.524441,42.075,-2287.562724194,-2302.7321267601,-2316.959010808,-2120.6923933691 -gdb_100970,CCC(C)C1(O)CC1O,2.33919,1.05956,0.99011,1.1411,81.92,-0.2446,0.0725,0.3171,1394.8573,0.202527,-425.4117,-425.400778,-425.399834,-425.44738,40.806,-2102.9809518441,-2116.5684042211,-2129.609296259,-1949.1176275711 -gdb_100971,CCC(O)C1(C)CC1C,2.29023,1.0725,0.96958,1.3754,89.14,-0.2538,0.0701,0.3239,1447.5078,0.226213,-389.488879,-389.477509,-389.476565,-389.52515,42.098,-2287.744701804,-2302.828763146,-2317.055647194,-2121.13729725 -gdb_100972,CCC(O)C1(C)CC1O,2.29136,1.07657,1.00148,2.4184,82.08,-0.2494,0.0738,0.3232,1388.7373,0.202809,-425.410861,-425.399939,-425.398994,-425.446403,40.729,-2102.4544717931,-2116.0419241701,-2129.082188699,-1948.504551278 -gdb_100973,CCC(O)C1(C)CN1C,2.39562,1.08527,0.99031,1.4878,86.05,-0.2214,0.0675,0.289,1404.552,0.214348,-405.522422,-405.511223,-405.510279,-405.558475,41.186,-2160.1890648471,-2174.491249975,-2188.125138018,-1999.822237298 -gdb_100974,CCC(O)C1(C)NC1C,2.29742,1.06223,0.98151,2.1328,85.84,-0.2375,0.0659,0.3034,1431.0472,0.21496,-405.533948,-405.52271,-405.521766,-405.570319,41.245,-2167.4217335811,-2181.6994458581,-2195.333333901,-2007.254453894 -gdb_100975,CCC(O)C1(C)OC1C,2.27464,1.07141,0.99248,1.0889,82.13,-0.2522,0.0678,0.3199,1410.0206,0.201995,-425.419119,-425.407925,-425.406981,-425.455471,40.659,-2107.6364411151,-2121.053211044,-2134.094103082,-1954.19480289 -gdb_100976,CCC(O)C1(O)CC1C,2.42045,1.05231,0.98423,2.0289,82.16,-0.2508,0.0638,0.3146,1405.9995,0.203058,-425.417973,-425.407193,-425.406249,-425.453484,40.384,-2106.9173158011,-2120.593874456,-2133.634766494,-1952.947942507 -gdb_100977,CCC(O)C1(O)CC1O,2.48162,1.11819,0.99074,2.6138,74.62,-0.2525,0.0596,0.3121,1327.9212,0.179957,-461.342318,-461.332028,-461.331084,-461.377463,38.698,-1923.1098895571,-1935.316194625,-1947.171094653,-1782.025786069 -gdb_100978,CN1CC1(C)C(O)CO,2.63979,1.02808,0.92616,3.3546,78.71,-0.2293,0.057,0.2862,1394.9147,0.19152,-441.445101,-441.434428,-441.433484,-441.480803,39.304,-1975.3362086091,-1988.1907304741,-2000.638626507,-1827.864063501 -gdb_100979,COC(C)C1(C)CC1C,1.91574,1.47705,0.98302,1.1665,89.86,-0.2429,0.0823,0.3252,1358.7977,0.22604,-389.475985,-389.464754,-389.46381,-389.512291,41.455,-2279.653600758,-2294.8248858511,-2309.051769899,-2113.0681590191 -gdb_100980,COC(C)C1(C)CC1O,1.9924,1.48874,1.00507,2.8021,82.45,-0.2187,0.0747,0.2934,1296.9079,0.203082,-425.403102,-425.392468,-425.391524,-425.438517,39.724,-2097.5856294621,-2111.3538044311,-2124.394696469,-1943.556015304 -gdb_100981,COC(C)C1(C)CN1C,2.332,1.11353,1.0532,1.8439,86.63,-0.2204,0.0769,0.2973,1368.5764,0.214063,-405.510244,-405.499092,-405.498148,-405.546272,40.688,-2152.5472602451,-2166.8789382961,-2180.512826339,-1992.164744971 -gdb_100982,COC(C)C1(C)NC1C,2.071,1.24082,1.11933,1.3114,86.32,-0.2382,0.0751,0.3133,1324.3999,0.214615,-405.520143,-405.508987,-405.508043,-405.55621,40.712,-2158.7589718361,-2173.088139851,-2186.722027894,-1998.4009294131 -gdb_100983,COC(C)C1(C)OC1C,2.08309,1.25814,1.1195,1.7821,82.47,-0.2513,0.0797,0.331,1303.8848,0.201734,-425.405997,-425.394927,-425.393983,-425.441973,40.091,-2099.4022680171,-2112.896849062,-2125.9377411,-1945.724686408 -gdb_100984,COC(C)C1(O)CC1C,1.96231,1.46944,0.9865,1.5273,82.58,-0.2459,0.0752,0.3211,1316.1441,0.202329,-425.402811,-425.391839,-425.390895,-425.438802,40.36,-2097.403024343,-2110.9591012701,-2123.999993308,-1943.7348553691 -gdb_100985,COC(C)C1(O)CC1O,2.02932,1.49621,1.00982,3.4333,75.22,-0.2225,0.0677,0.2902,1251.4041,0.179247,-461.328197,-461.317824,-461.31688,-461.363314,38.692,-1914.2488349681,-1926.403056789,-1938.257956817,-1773.147161228 -gdb_100986,OCC(O)C1(O)CC1O,2.46415,1.06572,1.00841,3.4631,67.75,-0.2474,0.0551,0.3026,1288.5699,0.156585,-497.261381,-497.251391,-497.250447,-497.296166,37.296,-1735.9879607751,-1746.604785546,-1757.273693564,-1607.7928921471 -gdb_100987,CC(CO)C1(C)CCC1,2.65646,1.01558,0.94543,1.3111,88.31,-0.2618,0.0786,0.3404,1429.1165,0.227878,-389.48209,-389.471508,-389.470564,-389.517219,40.168,-2283.4845432031,-2299.063081637,-2313.289965685,-2116.160523371 -gdb_100988,CC(CO)C1(C)CCO1,2.55257,1.07877,0.9989,2.1641,80.97,-0.243,0.0745,0.3175,1352.5449,0.203904,-425.411386,-425.400938,-425.399994,-425.446797,38.632,-2102.7839140181,-2116.668805661,-2129.709697699,-1948.751789824 -gdb_100989,CC(CO)C1(C)COC1,2.65303,1.01928,0.9559,2.5432,80.92,-0.2433,0.0683,0.3116,1380.193,0.203938,-425.401334,-425.390856,-425.389912,-425.43689,38.382,-2096.4761935501,-2110.342259923,-2123.383151961,-1942.535058161 -gdb_100990,CC(CO)C1(O)CCC1,2.51652,1.07944,1.02196,1.7165,81.29,-0.2546,0.0672,0.3219,1342.3292,0.203924,-425.413088,-425.402701,-425.401757,-425.448041,39.199,-2103.8519343361,-2117.775104028,-2130.815996066,-1949.53241102 -gdb_100991,CC(CO)C1(O)COC1,2.66395,1.05175,0.98328,2.0185,73.87,-0.2529,0.0541,0.307,1321.997,0.180196,-461.330955,-461.320735,-461.31979,-461.366206,37.349,-1915.9795047901,-1928.2297354881,-1940.0840080071,-1774.961917256 -gdb_100992,CC1(CCC1)C(O)CO,2.54687,1.05424,1.02457,2.3774,81.03,-0.2532,0.0579,0.3111,1346.5549,0.204628,-425.411643,-425.401513,-425.400568,-425.446491,38.532,-2102.9451838311,-2117.0296233361,-2130.0698878651,-1948.5597720701 -gdb_100993,CC1(CCO1)C(O)CO,2.90105,1.15183,0.9885,3.1074,73.91,-0.2506,0.0646,0.3153,1276.1929,0.181553,-461.344192,-461.33463,-461.333686,-461.378491,36.161,-1924.2858414231,-1936.948973043,-1948.8038730711,-1782.670865321 -gdb_100994,CC1(COC1)C(O)CO,2.67022,1.0354,1.00168,2.8942,73.8,-0.2502,0.0481,0.2983,1317.3022,0.180914,-461.330061,-461.320085,-461.319141,-461.365273,36.651,-1915.4185117441,-1927.821854638,-1939.676754666,-1774.3764513591 -gdb_100995,CCC(C)C1(C)CCC1,2.58264,1.01876,0.93994,0.0405,95.42,-0.2741,0.0778,0.3518,1490.0939,0.251136,-353.560521,-353.549682,-353.548738,-353.595971,41.499,-2469.033934431,-2486.2289360491,-2501.641812107,-2288.7964068881 -gdb_100996,CCC(C)C1(C)CCO1,2.56146,1.05492,0.99536,1.5835,88.32,-0.2382,0.077,0.3152,1415.4048,0.227121,-389.489461,-389.47872,-389.477776,-389.525189,39.964,-2288.1099120421,-2303.5886765451,-2317.815560593,-2121.1617701011 -gdb_100997,CCC(C)C1(C)COC1,2.56554,1.02452,0.95238,1.9833,87.93,-0.2419,0.0679,0.3098,1439.9416,0.227207,-389.479969,-389.469203,-389.468259,-389.515948,39.727,-2282.153596614,-2297.6166733921,-2311.84355744,-2115.3629594321 -gdb_100998,CCC(C)C1(O)CCC1,2.44929,1.08198,1.00973,1.3385,88.41,-0.2519,0.067,0.319,1404.5851,0.227301,-389.490933,-389.480279,-389.479335,-389.526362,40.478,-2289.03360529,-2304.5669630761,-2318.793847124,-2121.8978381581 -gdb_100999,CCC(C)C1(O)COC1,2.58656,1.05943,0.9859,0.7719,81.23,-0.2508,0.0578,0.3087,1377.0556,0.203385,-425.409597,-425.399078,-425.398134,-425.445311,38.651,-2101.6613004171,-2115.501638921,-2128.5425309591,-1947.8193114501 -gdb_101000,CCC(O)C1(C)CCC1,2.45235,1.06247,1.02356,1.4203,88.38,-0.2572,0.0671,0.3243,1404.1112,0.227517,-389.488605,-389.47799,-389.477046,-389.523792,40.366,-2287.5727643381,-2303.130594975,-2317.357479023,-2120.285140028 -gdb_101001,CCC(O)C1(C)CCO1,2.70053,1.05784,0.9936,2.8544,81.37,-0.2357,0.0666,0.3023,1374.1519,0.203478,-425.413923,-425.403411,-425.402466,-425.449415,38.798,-2104.3759043511,-2118.220635418,-2131.260899947,-1950.394608386 -gdb_101002,CCC(O)C1(C)COC1,2.57117,1.04509,1.00087,2.7524,81.07,-0.243,0.0576,0.3006,1374.6051,0.20375,-425.407976,-425.397481,-425.396536,-425.443643,38.498,-2100.6441083281,-2114.4995070481,-2127.539771577,-1946.772626438 -gdb_101003,CCC(O)C1(O)CCC1,2.6113,1.07823,1.0157,2.0212,81.44,-0.2528,0.063,0.3158,1358.2565,0.204357,-425.42152,-425.411398,-425.410454,-425.456263,38.697,-2109.143090224,-2123.232549801,-2136.273441839,-1954.691790018 -gdb_101004,CCC(O)C1(O)COC1,2.736,1.06285,1.00309,1.9932,74.32,-0.2537,0.0505,0.3043,1325.3776,0.180381,-461.339107,-461.329093,-461.328149,-461.374045,37.029,-1921.0949581581,-1933.47445571,-1945.329355738,-1779.8809603071 -gdb_101005,COC(C)C1(C)CCC1,2.33282,1.24699,1.01191,1.1022,89.12,-0.2482,0.0808,0.3289,1356.5144,0.227175,-389.479384,-389.468749,-389.467805,-389.514807,39.867,-2281.786503849,-2297.3317843061,-2311.558668354,-2114.6469716631 -gdb_101006,COC(C)C1(C)CCO1,2.59049,1.13725,1.06368,1.3931,81.89,-0.2405,0.0781,0.3185,1317.5713,0.203081,-425.407255,-425.396693,-425.395749,-425.44296,38.387,-2100.1916743391,-2114.0050299561,-2127.045921994,-1946.3440377911 -gdb_101007,COC(C)C1(C)COC1,2.29802,1.29669,1.02464,2.982,81.74,-0.2354,0.0702,0.3056,1302.2756,0.203396,-425.397714,-425.387227,-425.386283,-425.433494,38.021,-2094.2046109701,-2108.065029762,-2121.1059218,-1940.4040375971 -gdb_101008,COC(C)C1(O)CCC1,2.1772,1.39365,1.06336,1.64,81.68,-0.2459,0.0698,0.3157,1269.7084,0.203221,-425.408041,-425.397519,-425.396574,-425.443484,38.934,-2100.6848964131,-2114.5233523901,-2127.563616919,-1946.6728525071 -gdb_101009,COC(C)C1(O)COC1,2.31265,1.3343,1.0429,1.633,74.7,-0.2458,0.0674,0.3132,1248.332,0.179419,-461.326099,-461.31577,-461.314826,-461.361786,37.062,-1912.9323210861,-1925.114153303,-1936.969053331,-1772.188327476 -gdb_101010,OCC(O)C1(O)CCC1,2.71311,1.08367,1.02468,3.6994,74.01,-0.2468,0.0555,0.3023,1292.6597,0.181581,-461.345458,-461.335851,-461.334907,-461.379609,36.888,-1925.0802678171,-1937.715161532,-1949.57006156,-1783.372420383 -gdb_101011,OCC(O)C1(O)COC1,2.84388,1.0607,1.00233,3.0937,66.98,-0.2547,0.0432,0.2979,1265.6619,0.157685,-497.261601,-497.252153,-497.251209,-497.295957,35.072,-1736.1260127551,-1747.082947404,-1757.751855422,-1607.661742766 -gdb_101012,CC(CO)C1(CO)CC1,2.51666,1.02234,0.85064,2.2186,81.01,-0.2548,0.0629,0.3177,1450.9576,0.203978,-425.399887,-425.389167,-425.388223,-425.43567,39.841,-2095.568188027,-2109.282397222,-2122.32328926,-1941.769497181 -gdb_101013,CC(CO)C1(CO)CN1,2.09452,1.22192,1.05489,3.3199,77.78,-0.2389,0.0643,0.3032,1294.2166,0.193433,-441.450944,-441.440737,-441.439793,-441.485973,38.065,-1979.0027436961,-1992.149684755,-2004.597580788,-1831.108285031 -gdb_101014,CC(CO)C1(CO)CO1,2.63579,0.96586,0.94501,1.8297,73.88,-0.2649,0.0671,0.332,1384.5424,0.180394,-461.332625,-461.322334,-461.32139,-461.368045,37.685,-1917.0274448201,-1929.233122379,-1941.088022407,-1776.115906307 -gdb_101015,CCC(C)C1(CC)CC1,2.40691,0.95589,0.91936,0.2027,95.65,-0.2598,0.0859,0.3457,1556.2963,0.250716,-353.5566,-353.545323,-353.544379,-353.593261,42.368,-2466.573471642,-2483.4936243181,-2498.906500376,-2287.095857498 -gdb_101016,CCC(C)C1(CC)CO1,2.05257,1.13957,0.94822,1.6709,88.34,-0.2555,0.08,0.3355,1459.2124,0.226726,-389.483834,-389.472857,-389.471913,-389.520129,40.679,-2284.5789188991,-2299.9095912781,-2314.136475326,-2117.9865745611 -gdb_101017,CCC(C)C1(CC1)OC,2.45009,1.02621,0.97402,0.9987,89.03,-0.2289,0.0831,0.3119,1459.7218,0.226297,-389.471871,-389.460779,-389.459835,-389.508117,40.998,-2277.0720287321,-2292.3305375761,-2306.557421624,-2110.4489364531 -gdb_101018,CCC(C)C1(CO)CC1,2.50663,0.95308,0.92988,1.483,88.79,-0.2511,0.0759,0.327,1494.3235,0.227298,-389.480032,-389.468982,-389.468037,-389.516017,41.109,-2282.1931296811,-2297.4779939031,-2311.704250442,-2115.406257553 -gdb_101019,CCC(C)C1(CO)CN1,2.50264,1.05169,0.86987,3.0172,84.79,-0.242,0.0625,0.3045,1466.4499,0.21697,-405.525113,-405.514739,-405.513794,-405.56032,39.327,-2161.877691566,-2176.6975716191,-2190.330832153,-2000.9799914031 -gdb_101020,CCC(C)C1(CO)CO1,2.91091,0.98785,0.85335,1.9844,81.11,-0.2618,0.0788,0.3406,1469.4503,0.203871,-425.410368,-425.399879,-425.398935,-425.44603,38.873,-2102.1451098561,-2116.0042736301,-2129.045165668,-1948.2704904211 -gdb_101021,CCC(O)C1(CC)CC1,2.01136,1.22765,0.92457,1.4056,88.6,-0.2604,0.0682,0.3285,1440.0955,0.227154,-389.48607,-389.475138,-389.474194,-389.522061,41.102,-2285.982029023,-2301.340939307,-2315.567823355,-2119.198921949 -gdb_101022,CCC(O)C1(CC)CN1,2.60884,1.05665,0.84002,1.7687,85.29,-0.2364,0.0562,0.2926,1495.3031,0.216103,-405.527661,-405.516827,-405.515882,-405.563482,40.2,-2163.4765844981,-2178.007810411,-2191.641070945,-2002.964174861 -gdb_101023,CCC(O)C1(CC)CO1,2.13584,1.28626,0.92006,1.6809,81.47,-0.2597,0.0761,0.3358,1381.5044,0.203718,-425.413742,-425.403286,-425.402342,-425.44911,38.975,-2104.2623252221,-2118.142196793,-2131.183088831,-1950.203218141 -gdb_101024,CCC(O)C1(CC1)OC,2.18338,1.23056,0.95214,0.3937,81.83,-0.2423,0.0673,0.3097,1375.6444,0.202833,-425.402221,-425.391428,-425.390484,-425.438082,39.728,-2097.0327940331,-2110.7011950711,-2123.742087109,-1943.283048889 -gdb_101025,CCC(O)C1(CO)CC1,2.05557,1.22344,0.93736,1.6282,81.54,-0.2594,0.0633,0.3227,1387.042,0.20383,-425.410078,-425.399388,-425.398444,-425.446222,39.7,-2101.9631322461,-2115.696166711,-2128.737058749,-1948.390972149 -gdb_101026,CCC(O)C1(CO)CN1,2.7352,1.05383,0.8468,3.0512,78.03,-0.244,0.0498,0.2937,1431.166,0.193038,-441.453809,-441.443336,-441.442392,-441.489615,38.396,-1980.8005569811,-1993.780580646,-2006.228476679,-1833.393672809 -gdb_101027,CCC(O)C1(CO)CO1,2.79668,1.07113,0.85775,0.5752,74.36,-0.2647,0.0683,0.333,1401.1671,0.18082,-461.339321,-461.329332,-461.328387,-461.374246,37.26,-1921.2292450841,-1933.6244303611,-1945.4787028801,-1780.0070896161 -gdb_101028,CCC1(CC1)C(C)CO,2.46488,0.96064,0.91928,1.4439,88.48,-0.2613,0.0797,0.341,1493.0121,0.227253,-389.478472,-389.467419,-389.466475,-389.514609,41.147,-2281.2142156411,-2296.4971973361,-2310.724081384,-2114.5227248811 -gdb_101029,CCC1(CC1)C(C)OC,2.15827,1.17953,0.99455,1.1674,89.28,-0.2471,0.0807,0.3279,1405.7564,0.226666,-389.476365,-389.46533,-389.464386,-389.512579,40.747,-2279.8920541781,-2295.1863310351,-2309.413215083,-2113.2488816111 -gdb_101030,CCC1(CC1)C(O)CO,2.57445,0.97458,0.91447,2.6115,81.37,-0.2513,0.0604,0.3118,1446.6805,0.204452,-425.407346,-425.396877,-425.395933,-425.44293,39.268,-2100.2487776581,-2114.1204916121,-2127.1613836501,-1946.3252125211 -gdb_101031,CCC1(CN1)C(C)OC,2.40177,1.04175,0.98663,0.7173,85.74,-0.2376,0.0772,0.3149,1431.9176,0.215487,-405.517747,-405.50682,-405.505876,-405.553989,39.864,-2157.255460272,-2171.7283278481,-2185.362215891,-1997.007231924 -gdb_101032,CCC1(CN1)C(O)CO,1.96939,1.25925,1.12582,3.678,77.62,-0.242,0.0619,0.3038,1277.2105,0.193389,-441.454751,-441.444578,-441.443634,-441.489931,38.056,-1981.391670459,-1994.559946824,-2007.007842857,-1833.591965653 -gdb_101033,CCC1(CO1)C(C)CO,2.95169,0.95364,0.85952,2.7886,80.92,-0.2571,0.0669,0.324,1477.1908,0.203296,-425.405907,-425.395144,-425.3942,-425.441688,39.526,-2099.3457922071,-2113.0330185151,-2126.0739105531,-1945.545846343 -gdb_101034,CCC1(CO1)C(C)OC,2.49454,1.03407,0.98182,1.4933,82.05,-0.253,0.0848,0.3377,1416.7851,0.202553,-425.402088,-425.391186,-425.390241,-425.438445,39.226,-2096.9493353361,-2110.549337893,-2123.5896024221,-1943.510834656 -gdb_101035,CCC1(CO1)C(O)CO,2.77381,1.07641,0.85509,2.6021,74.12,-0.2546,0.0738,0.3284,1397.5006,0.181018,-461.33937,-461.329515,-461.328571,-461.374123,36.981,-1921.2599930251,-1933.739264508,-1945.5941645361,-1779.929906009 -gdb_101036,COC(C)C1(CC1)OC,2.34122,1.18686,1.0194,1.6899,82.54,-0.2443,0.0847,0.329,1342.3303,0.202327,-425.392166,-425.381261,-425.380317,-425.428341,39.377,-2090.723191038,-2104.3213110681,-2117.362203106,-1937.17048372 -gdb_101037,COC(C)C1(CO)CC1,1.98104,1.30834,1.00772,0.9117,82.43,-0.245,0.0761,0.3211,1338.2194,0.203323,-425.397076,-425.386261,-425.385317,-425.433194,39.46,-2093.8042602281,-2107.4588560681,-2120.499748106,-1940.215784897 -gdb_101038,COC(C)C1(CO)CN1,2.60669,1.01966,0.98888,3.7313,78.56,-0.245,0.0654,0.3104,1375.1788,0.192301,-441.443524,-441.433033,-441.432089,-441.479348,38.114,-1974.3466269161,-1987.3153554191,-1999.763251452,-1826.951037906 -gdb_101039,COC(C)C1(CO)CO1,2.63611,1.03762,0.98183,2.5418,74.75,-0.2597,0.0776,0.3373,1356.0267,0.179668,-461.326376,-461.315993,-461.315049,-461.362103,37.44,-1913.1061410791,-1925.25408781,-1937.108987838,-1772.387247829 -gdb_101040,COC1(CC1)C(C)CO,2.49361,1.03199,0.97752,1.5601,81.82,-0.2312,0.0829,0.3141,1396.7493,0.202822,-425.393997,-425.383103,-425.382159,-425.430013,39.793,-2091.8721600171,-2105.4771826461,-2118.518074684,-1938.219678768 -gdb_101041,COC1(CC1)C(O)CO,2.67163,1.11399,0.8923,1.6618,74.87,-0.2316,0.0624,0.294,1365.0427,0.180114,-461.322945,-461.31273,-461.311786,-461.358397,37.76,-1910.9531577001,-1923.2065259431,-1935.061425971,-1770.0616994751 -gdb_101042,OCC(O)C1(CO)CC1,1.9156,1.5353,1.00703,2.4412,74.16,-0.2505,0.0452,0.2957,1238.8807,0.181499,-461.330817,-461.320908,-461.319963,-461.36531,37.668,-1915.8929085481,-1928.338294545,-1940.192567064,-1774.3996691921 -gdb_101043,OCC(O)C1(CO)CN1,2.36164,1.09613,0.97099,3.0293,70.72,-0.256,0.0542,0.3102,1315.3018,0.170327,-477.374236,-477.364403,-477.363458,-477.409169,36.537,-1794.5345504751,-1806.138446903,-1817.399723417,-1659.6947890461 -gdb_101044,OCC(O)C1(CO)CO1,2.87613,1.07644,0.86325,1.4091,66.94,-0.2617,0.0574,0.3191,1333.8659,0.158063,-497.26256,-497.253152,-497.252208,-497.296779,35.312,-1736.7277938861,-1747.709828895,-1758.378736913,-1608.1775551641 -gdb_101045,CC(CO)C1(CC1)C#C,2.15312,1.26464,0.9272,1.0814,84.67,-0.2409,0.0516,0.2925,1333.5586,0.180037,-387.039941,-387.029754,-387.028809,-387.074778,38.554,-2006.71730619,-2018.9894997031,-2030.843772222,-1865.951977274 -gdb_101046,CC(CO)C1(CC1)C#N,2.18354,1.26447,0.93014,3.133,79.3,-0.2698,0.0335,0.3033,1308.1173,0.170041,-403.148457,-403.138672,-403.137728,-403.18309,36.279,-1926.2079014901,-1937.843173368,-1949.105077391,-1791.691934705 -gdb_101047,CC(CO)C1(CN1)C#C,1.87192,1.39045,1.2017,1.9121,81.16,-0.2393,0.0454,0.2847,1204.7676,0.168244,-403.082282,-403.071957,-403.071012,-403.117482,37.831,-1884.6824934151,-1895.978910433,-1907.240186947,-1750.522324233 -gdb_101048,CC(CO)C1(CN1)C#N,2.22225,1.17333,1.03439,3.9764,75.63,-0.2707,0.0166,0.2873,1266.1602,0.158156,-419.187163,-419.177289,-419.176345,-419.222039,35.667,-1801.8920935001,-1812.582336824,-1823.251244842,-1673.905985369 -gdb_101049,CC(CO)C1(CO1)C#C,2.22253,1.18113,1.0373,1.1756,77.4,-0.2611,0.0217,0.2827,1269.8842,0.155511,-422.963405,-422.953214,-422.95227,-422.998546,37.03,-1822.3570445171,-1832.848994997,-1843.517903015,-1694.897416437 -gdb_101050,CC(CO)C1(CO1)C#N,2.26038,1.18104,1.04287,2.6823,72.28,-0.2787,0.0004,0.2791,1244.6302,0.14518,-439.06855,-439.058694,-439.05775,-439.10358,34.973,-1739.7323069781,-1749.54529272,-1759.621204733,-1618.5803993661 -gdb_101051,CCC(C)C1(CC1)C#C,2.15056,1.15271,1.02108,0.6372,91.89,-0.2395,0.055,0.2945,1375.3253,0.202922,-351.12093,-351.110292,-351.109348,-351.156317,40.042,-2193.87186544,-2207.6387853911,-2220.679677429,-2040.3367283741 -gdb_101052,CCC(C)C1(CC1)C#N,2.18311,1.15156,1.02771,4.021,86.48,-0.2819,0.0367,0.3187,1349.7239,0.192878,-367.229802,-367.219555,-367.218611,-367.265025,37.786,-2113.5858539441,-2126.7089496611,-2139.156845694,-1966.3251793691 -gdb_101053,CCC(C)C1(CN1)C#C,2.10669,1.29215,0.93379,1.9574,88.38,-0.2416,0.044,0.2856,1362.6217,0.192055,-367.1551,-367.144783,-367.143839,-367.190174,38.893,-2066.7096766261,-2079.7888467131,-2092.236742746,-1919.3555032101 -gdb_101054,CCC(C)C1(CN1)C#N,2.13745,1.29207,0.93697,4.9739,82.99,-0.2695,0.0248,0.2943,1337.0716,0.181821,-383.262681,-383.252693,-383.251749,-383.297725,36.768,-1985.613551011,-1998.0099913061,-2009.864891334,-1844.6179262921 -gdb_101055,CCC(C)C1(CO1)C#C,2.14312,1.30697,0.9379,1.602,84.78,-0.2599,0.0273,0.2872,1340.3656,0.179281,-387.039425,-387.029189,-387.028245,-387.074555,38.116,-2006.3935115461,-2018.6349571181,-2030.489857146,-1865.812042767 -gdb_101056,CCC(C)C1(CO1)C#N,2.1744,1.30554,0.94114,3.8209,79.56,-0.2961,0.0063,0.3024,1315.3537,0.168823,-403.145213,-403.135238,-403.134293,-403.180501,36.121,-1924.1722622941,-1935.6883074621,-1946.949583976,-1790.0673139041 -gdb_101057,CCC(N)C1(CN1)C#N,2.18084,1.32631,0.9339,5.556,79.73,-0.2625,0.0276,0.2901,1307.0753,0.171074,-399.312435,-399.302492,-399.301548,-399.347452,36.301,-1868.230462453,-1879.7659604,-1891.027864423,-1733.595268958 -gdb_101058,CCC(O)C1(CC1)C#C,2.21661,1.18775,1.02576,1.32,85.1,-0.2498,0.0414,0.2912,1323.6072,0.179572,-387.049022,-387.038697,-387.037753,-387.084108,38.65,-2012.415715419,-2024.60131269,-2036.456212718,-1871.806636244 -gdb_101059,CCC(O)C1(CC1)C#N,2.25036,1.18142,1.03151,3.2239,79.69,-0.2793,0.0242,0.3035,1300.8125,0.169374,-403.156721,-403.146735,-403.145791,-403.191757,36.49,-1931.3936358661,-1942.902778435,-1954.164682458,-1797.130555208 -gdb_101060,CCC(O)C1(CN1)C#C,2.22319,1.32239,0.93141,2.8245,81.58,-0.2394,0.0391,0.2785,1311.8498,0.168385,-403.086511,-403.076323,-403.075379,-403.121531,37.721,-1887.336228976,-1898.718614727,-1909.98051875,-1753.063108174 -gdb_101061,CCC(O)C1(CN1)C#N,2.25248,1.32522,0.93494,5.0622,76.25,-0.2669,0.0199,0.2868,1285.7319,0.158164,-419.193601,-419.183772,-419.182828,-419.228483,35.586,-1805.9319964421,-1816.650477671,-1827.319385689,-1677.949653365 -gdb_101062,CCC(O)C1(CO1)C#C,2.25465,1.33012,0.93539,1.2514,77.92,-0.2617,0.0163,0.278,1291.3292,0.156015,-422.970809,-422.961004,-422.960059,-423.005401,36.523,-1827.003121153,-1837.737290107,-1848.405570616,-1699.198990632 -gdb_101063,CCC(O)C1(CO1)C#N,2.28021,1.32699,0.93969,2.5734,72.8,-0.288,-0.0047,0.2833,1267.0397,0.145563,-439.075073,-439.065545,-439.064601,-439.109599,34.592,-1743.825548185,-1753.844356879,-1763.920268892,-1622.357376037 -gdb_101064,CCN(C)C1(CC1)C#N,2.23965,1.22669,1.07632,3.5728,83.96,-0.2357,0.0324,0.2681,1283.6361,0.181234,-383.262355,-383.252295,-383.251351,-383.297352,36.888,-1985.408983077,-1997.7602427241,-2009.615142752,-1844.383865435 -gdb_101065,CNC(C)C1(CN1)C#N,2.13082,1.37112,0.96058,5.8254,80.21,-0.2339,0.0273,0.2612,1290.7597,0.170298,-399.298133,-399.288177,-399.287233,-399.333216,36.27,-1859.255828735,-1870.7831690651,-1882.045073088,-1724.662050834 -gdb_101066,CNC(C)C1(CO1)C#N,2.15775,1.38839,0.97263,4.6037,76.77,-0.2337,0.0103,0.2439,1265.4132,0.157564,-419.181693,-419.171865,-419.170921,-419.216643,35.472,-1798.45961927,-1809.1787280081,-1819.847636026,-1670.519946805 -gdb_101067,COC(C)C1(CC1)C#C,2.57965,1.20385,0.96548,1.0831,85.92,-0.2389,0.052,0.2909,1315.0201,0.179247,-387.037355,-387.027012,-387.026068,-387.072592,38.293,-2005.094567916,-2017.2688700251,-2029.123770053,-1864.5802426001 -gdb_101068,COC(C)C1(CC1)C#N,2.59486,1.21162,0.96709,4.0403,80.41,-0.2684,0.0336,0.302,1287.9595,0.169136,-403.145916,-403.135951,-403.135007,-403.18098,36.079,-1924.6134011211,-1936.1357213791,-1947.397625402,-1790.3678907151 -gdb_101069,COC(C)C1(CN1)C#C,2.59764,1.21215,0.976,2.6465,82.14,-0.2409,0.0423,0.2832,1289.4616,0.168188,-403.077164,-403.066998,-403.066054,-403.112246,37.227,-1881.470902353,-1892.8670933021,-1904.128997325,-1747.2366871091 -gdb_101070,COC(C)C1(CN1)C#N,2.21592,1.24791,1.09481,5.6086,76.63,-0.2701,0.0219,0.2919,1240.5515,0.157395,-419.179281,-419.169352,-419.168407,-419.214566,35.276,-1796.9460675621,-1807.6017978911,-1818.2700784,-1669.2166106121 -gdb_101071,COC(C)C1(CO1)C#C,2.21598,1.24215,1.08506,1.5877,78.09,-0.2561,0.0245,0.2805,1252.2797,0.154847,-422.955135,-422.944918,-422.943974,-422.99062,36.664,-1817.1675450871,-1827.643180333,-1838.3120883511,-1689.923780103 -gdb_101072,COC(C)C1(CO1)C#N,2.24673,1.2457,1.09668,4.4488,72.93,-0.2726,0.0037,0.2763,1224.7021,0.144521,-439.060226,-439.050339,-439.049395,-439.095602,34.627,-1734.5089220621,-1744.3024550251,-1754.378367038,-1613.5741325641 -gdb_101073,NC(CO)C1(CN1)C#N,2.2837,1.19446,1.03149,4.2676,72.59,-0.2659,0.0089,0.2748,1237.0911,0.148037,-435.23553,-435.226166,-435.225221,-435.269837,34.417,-1683.638649959,-1693.75974262,-1703.835027124,-1561.672863174 -gdb_101074,NC(CO)C1(CO1)C#N,2.73534,1.14728,0.94033,1.6482,69.09,-0.2655,-0.0069,0.2586,1247.8884,0.135499,-455.114589,-455.105395,-455.104451,-455.148833,33.537,-1620.0180224851,-1629.357238932,-1638.84015494,-1504.750266766 -gdb_101075,OCC(O)C1(CC1)C#C,2.26732,1.20139,1.0281,2.4607,77.83,-0.2477,0.0326,0.2803,1261.0469,0.156951,-422.97218,-422.962454,-422.96151,-423.006679,36.624,-1827.863435992,-1838.647178157,-1849.316086175,-1700.000947134 -gdb_101076,OCC(O)C1(CC1)C#N,2.30164,1.19088,1.03293,2.9974,72.53,-0.2671,0.014,0.2811,1240.2658,0.146582,-439.078705,-439.069267,-439.068323,-439.113199,34.604,-1746.1046608731,-1756.1799453771,-1766.25585739,-1624.6164084371 -gdb_101077,OCC(O)C1(CN1)C#C,2.32561,1.32005,0.94273,2.4927,74.22,-0.242,0.0397,0.2818,1246.3471,0.145761,-439.010896,-439.001326,-439.000382,-439.045145,35.761,-1703.5539030921,-1713.546356408,-1723.622268421,-1581.911910951 -gdb_101078,OCC(O)C1(CN1)C#N,2.35436,1.32348,0.94616,4.2519,68.98,-0.2698,0.0191,0.2889,1220.3623,0.135437,-455.117611,-455.108379,-455.107434,-455.151752,33.661,-1621.9143546831,-1631.229725788,-1640.712014287,-1506.581965537 -gdb_101079,OCC(O)C1(CO1)C#C,2.32288,1.33824,0.9399,2.245,70.49,-0.2586,0.0077,0.2664,1228.9285,0.13327,-458.893272,-458.88403,-458.883085,-458.927286,34.554,-1642.0147229711,-1651.324446495,-1660.806734994,-1526.962830348 -gdb_101080,OCC(O)C1(CO1)C#N,2.34917,1.33203,0.94232,3.5869,65.47,-0.2745,-0.0143,0.2602,1206.7779,0.122715,-474.996048,-474.987073,-474.986129,-475.029981,32.694,-1557.9034166111,-1566.491504785,-1575.381424788,-1449.1780697261 -gdb_101081,CC(CO)C1(CC1)C=O,2.54216,1.09545,0.88532,3.2899,78.88,-0.2516,-0.0246,0.227,1368.7721,0.180246,-424.220782,-424.210667,-424.209723,-424.255849,37.202,-1983.5208084961,-1995.837555148,-2007.692455176,-1842.643782978 -gdb_101082,CC(CO)C1(CN1)C=O,2.15064,1.21828,1.05043,2.3719,75.32,-0.2509,-0.0297,0.2212,1263.0132,0.168882,-440.262884,-440.252829,-440.251885,-440.297813,36.469,-1861.3360210701,-1872.801238009,-1884.063142032,-1726.7497732771 -gdb_101083,CC(CO)C1(CO1)C=O,2.16456,1.22867,1.05828,1.0663,72.14,-0.2589,-0.0411,0.2178,1242.9548,0.155879,-460.14406,-460.134007,-460.133063,-460.179146,35.773,-1799.0438301491,-1809.6217493621,-1820.29065738,-1671.293665402 -gdb_101084,CCC(C)C1(CC1)C=O,2.52382,0.99881,0.9662,2.8145,86.28,-0.2455,-0.0208,0.2247,1423.2104,0.203357,-388.300807,-388.290304,-388.289359,-388.336392,38.599,-2170.0704490701,-2183.9214552271,-2196.961719756,-2016.4035351141 -gdb_101085,CCC(C)C1(CN1)C=O,2.04504,1.31816,0.97407,2.8805,82.62,-0.2454,-0.0223,0.2231,1331.4869,0.19242,-404.339229,-404.329034,-404.32809,-404.374476,37.55,-2045.5764285241,-2058.7315272001,-2071.179423233,-1898.0747904931 -gdb_101086,CCC(C)C1(CO1)C=O,2.06221,1.32598,0.97748,2.0525,79.27,-0.2558,-0.0355,0.2202,1313.4281,0.179556,-424.221468,-424.211345,-424.210401,-424.256772,36.82,-1983.9512796701,-1996.2630062501,-2008.117906278,-1843.2229737851 -gdb_101087,CCC(O)C1(CC1)C=O,2.21878,1.24773,1.04529,3.1277,79.75,-0.257,-0.0294,0.2275,1288.4947,0.180572,-424.233022,-424.223163,-424.222218,-424.267626,36.709,-1991.2015186561,-2003.678907612,-2015.533180131,-1850.033956471 -gdb_101088,CCC(O)C1(CN1)C=O,2.14475,1.36942,0.9603,2.6435,75.99,-0.2466,-0.0242,0.2224,1282.4743,0.16893,-440.270033,-440.260048,-440.259104,-440.304985,36.328,-1865.8220829111,-1877.33122548,-1888.593129503,-1731.250267825 -gdb_101089,CCC(O)C1(CO1)C=O,2.15225,1.3716,0.96163,1.6119,72.33,-0.2611,-0.0432,0.2178,1267.2019,0.156098,-460.151153,-460.14136,-460.140416,-460.186033,35.432,-1803.4947514861,-1814.2358230391,-1824.904731057,-1675.615319885 -gdb_101090,COC(C)C1(CC1)C=O,2.28201,1.29262,0.99909,2.1137,80.38,-0.2501,-0.016,0.2341,1285.2081,0.179654,-424.220793,-424.210629,-424.209685,-424.25609,36.83,-1983.5277110951,-1995.813709806,-2007.668609834,-1842.7950126471 -gdb_101091,COC(C)C1(CN1)C=O,2.08952,1.25414,1.18695,4.0031,75.83,-0.2409,-0.0302,0.2107,1218.1521,0.167982,-440.252176,-440.242011,-440.241066,-440.287571,36.113,-1854.6166546981,-1866.012845647,-1877.274122161,-1720.3228260991 -gdb_101092,COC(C)C1(CO1)C=O,2.36109,1.30938,0.98669,1.7544,73.09,-0.2582,-0.039,0.2192,1252.1305,0.155294,-460.136838,-460.126793,-460.125848,-460.172454,35.314,-1794.5119601511,-1805.0948994361,-1815.7631799451,-1667.0943751741 -gdb_101093,OCC(O)C1(CC1)C=O,2.27476,1.26133,1.04648,3.8206,72.5,-0.2532,-0.0382,0.215,1227.1981,0.157874,-460.15645,-460.147145,-460.146201,-460.190537,34.718,-1806.8186666591,-1817.865962604,-1828.534870622,-1678.441620421 -gdb_101094,OCC(O)C1(CN1)C=O,2.21167,1.37563,0.9672,1.6524,68.67,-0.2503,-0.0301,0.2202,1220.1137,0.14636,-476.195307,-476.185979,-476.185035,-476.229565,34.197,-1682.5976125281,-1692.741295513,-1702.8172075261,-1560.705244296 -gdb_101095,OCC(O)C1(CO1)C=O,2.20645,1.38971,0.96265,3.5257,65.05,-0.2625,-0.0518,0.2107,1206.1291,0.133396,-496.073019,-496.06383,-496.062886,-496.107214,33.434,-1618.1317304311,-1627.474084423,-1636.957000431,-1502.9373932651 -gdb_101096,CC(CO)C12CC(C1)C2,3.22299,1.04984,0.93544,1.2602,85.96,-0.2635,0.0785,0.342,1358.0901,0.205783,-388.241172,-388.231809,-388.230864,-388.275513,35.914,-2132.6489498551,-2147.215316272,-2160.255580801,-1978.201414703 -gdb_101097,CC(CO)C12CC(C1)O2,3.21202,1.0841,0.96061,1.6424,78.48,-0.2351,0.0728,0.3079,1301.9903,0.181338,-424.157305,-424.148112,-424.147168,-424.191433,34.912,-1943.6884197031,-1956.5837296531,-1968.438629681,-1802.222163234 -gdb_101098,CC(CO)C12CN(C1)C2,3.31548,1.03632,0.92397,1.8935,81.91,-0.2251,0.0716,0.2967,1347.0031,0.19428,-404.264348,-404.255083,-404.254139,-404.298717,35.041,-1998.5879270951,-2012.326609141,-2024.774505174,-1850.535336162 -gdb_101099,CCC(C)C12CC(C1)C2,3.11826,1.05084,0.93194,0.1849,93.16,-0.2801,0.0845,0.3646,1420.7713,0.229199,-352.319408,-352.309831,-352.308887,-352.353967,37.176,-2318.0759768281,-2334.2857893161,-2348.512673364,-2150.6503005381 -gdb_101100,CCC(C)C12CC(C1)O2,3.20493,1.09425,0.96295,1.6549,86,-0.2307,0.0848,0.3155,1354.3302,0.204503,-388.234916,-388.225394,-388.22445,-388.269605,36.277,-2128.7232535511,-2143.1898460371,-2156.230738075,-1974.4940915311 -gdb_101101,CCC(C)C12CN(C1)C2,3.20367,1.03818,0.92112,2.0233,89.03,-0.2223,0.0724,0.2947,1409.4808,0.217741,-368.342717,-368.333243,-368.332299,-368.377292,36.296,-2184.0984127651,-2199.4836784271,-2213.11756647,-2023.0601505861 -gdb_101102,CCC(O)C12CC(C1)C2,3.31134,1.04777,0.94272,1.3957,86.17,-0.2568,0.0711,0.3279,1374.5062,0.20572,-388.245912,-388.236581,-388.235636,-388.280205,35.948,-2135.623342515,-2150.20978922,-2163.250053749,-1981.145686931 -gdb_101103,CCC(O)C12CC(C1)O2,3.43373,1.09952,0.98338,2.0557,78.99,-0.2433,0.077,0.3204,1299.959,0.181346,-424.162322,-424.153241,-424.152296,-424.196252,34.779,-1946.8366323561,-1959.802223314,-1971.656495833,-1805.246129105 -gdb_101104,CCC(O)C12CN(C1)C2,3.40594,1.03317,0.93005,1.6035,82.1,-0.2241,0.0594,0.2835,1364.9896,0.19413,-404.268329,-404.259067,-404.258123,-404.302719,35.131,-2001.0860404241,-2014.826604997,-2027.27450103,-1853.0466271801 -gdb_101105,COC(C)C12CC(C1)C2,3.12327,1.13309,0.99163,1.0586,86.85,-0.2483,0.0846,0.333,1325.7663,0.205125,-388.235228,-388.225808,-388.224864,-388.269917,35.588,-2128.9190363591,-2143.449634763,-2156.490526801,-1974.689874339 -gdb_101106,COC(C)C12CC(C1)O2,3.22412,1.14669,1.0073,1.2427,79.42,-0.2338,0.0805,0.3142,1277.7885,0.1804,-424.148955,-424.139577,-424.138633,-424.183721,34.709,-1938.4487195531,-1951.227940338,-1963.082840366,-1797.3828138261 -gdb_101107,COC(C)C12CN(C1)C2,3.21017,1.11848,0.97951,2.7184,82.74,-0.2228,0.0746,0.2975,1314.6392,0.193608,-404.258152,-404.248824,-404.247879,-404.292899,34.749,-1994.6998813311,-2008.3990303101,-2020.846298834,-1846.8844888 -gdb_101108,OCC(O)C12CC(C1)C2,3.44119,1.04674,0.94634,2.4721,78.73,-0.2537,0.0607,0.3143,1310.3844,0.183105,-424.169024,-424.160296,-424.159351,-424.202677,33.954,-1951.042197674,-1964.229299309,-1976.083571828,-1809.27787443 -gdb_101109,OCC(O)C12CC(C1)O2,3.55919,1.10186,0.99004,3.0373,71.53,-0.2487,0.0658,0.3145,1234.7209,0.158593,-460.085261,-460.076728,-460.075784,-460.118656,32.849,-1762.1469284581,-1773.678661351,-1784.347569369,-1633.335645992 -gdb_101110,OCC(O)C12CN(C1)C2,3.54674,1.03066,0.93265,0.9192,74.74,-0.2328,0.0492,0.2819,1301.4858,0.171438,-440.190885,-440.182212,-440.181268,-440.224668,33.179,-1816.1560005791,-1828.488434956,-1839.750338979,-1680.850627472 -gdb_101111,CC(CO)C12CC1CC2,3.25381,0.99274,0.92352,1.1533,85.56,-0.2454,0.079,0.3244,1393.5223,0.205135,-388.261081,-388.251303,-388.250359,-388.295853,36.958,-2145.142026536,-2159.447976718,-2172.488868756,-1990.964947763 -gdb_101112,CC(CO)C12CC1CO2,3.29664,1.04585,0.96774,0.8713,78.56,-0.2315,0.0761,0.3076,1315.3984,0.181116,-424.179777,-424.170257,-424.169313,-424.214272,35.45,-1957.7898019511,-1970.479916458,-1982.334816486,-1816.553841285 -gdb_101113,CC(CO)C12CC1OC2,3.38134,0.98628,0.91002,2.1175,78.1,-0.2303,0.0732,0.3035,1357.1793,0.181037,-424.174077,-424.164546,-424.163601,-424.208835,35.403,-1954.2130006511,-1966.896212559,-1978.7504850781,-1813.1420748521 -gdb_101114,CC(CO)C12CCC1N2,3.30736,1.02267,0.89982,1.3786,81.84,-0.2432,0.0725,0.3157,1377.1613,0.19397,-404.306293,-404.296682,-404.295738,-404.341078,36.057,-2024.9087921,-2038.430356032,-2050.878252065,-1877.117244911 -gdb_101115,CC(CO)C12CCC1O2,3.38528,1.03315,0.90487,1.5366,78.21,-0.2467,0.0684,0.315,1354.1074,0.180996,-424.188076,-424.178511,-424.177567,-424.222733,35.596,-1962.9974991421,-1975.6593757441,-1987.514275772,-1821.863194934 -gdb_101116,CC(CO)C12CN1CC2,3.34224,1.00743,0.94054,2.7921,81.69,-0.2286,0.0741,0.3027,1357.4968,0.193645,-404.299831,-404.290221,-404.289277,-404.334503,36.004,-2020.8538289421,-2034.376020383,-2046.8239164161,-1872.991373236 -gdb_101117,CCC(C)C12CC1CC2,3.11809,1.01996,0.89304,0.2983,92.86,-0.2415,0.0839,0.3254,1462.8935,0.228776,-352.338501,-352.328593,-352.327648,-352.373311,38.106,-2330.0570061651,-2346.0591131741,-2360.285369713,-2162.7888346341 -gdb_101118,CCC(C)C12CC1CO2,3.09141,1.07857,0.9268,1.4702,85.89,-0.2286,0.0854,0.314,1389.534,0.204641,-388.25723,-388.247548,-388.246604,-388.29189,36.658,-2142.7254893771,-2157.0916804231,-2170.132572461,-1988.4781295961 -gdb_101119,CCC(C)C12CC1OC2,3.23022,1.00817,0.8857,1.9859,85.18,-0.2276,0.0724,0.3,1425.1231,0.204567,-388.251912,-388.242224,-388.24128,-388.286726,36.613,-2139.3883965151,-2153.7508225071,-2166.791714545,-1985.2376731201 -gdb_101120,CCC(C)C12CCC1O2,3.27295,1.00716,0.92632,1.7245,85.64,-0.2436,0.083,0.3266,1414.4125,0.204334,-388.26608,-388.256284,-388.25534,-388.300965,36.84,-2148.2789440271,-2162.5735990471,-2175.614491085,-1994.1727737711 -gdb_101121,CCC(O)C12CC1CC2,3.28914,1.02627,0.89776,1.2181,85.94,-0.2439,0.0723,0.3162,1416.9478,0.205114,-388.266176,-388.256476,-388.255532,-388.30085,36.934,-2148.339184891,-2162.6940807751,-2175.734972813,-1994.100610236 -gdb_101122,CCC(O)C12CC1CO2,3.2582,1.08493,0.92892,1.0016,78.93,-0.2335,0.0703,0.3038,1345.0798,0.181132,-424.183049,-424.173635,-424.17269,-424.217446,35.398,-1959.8430113991,-1972.59964186,-1984.453914379,-1818.545554851 -gdb_101123,CCC(O)C12CC1OC2,3.41142,1.01591,0.88787,2.1855,78.33,-0.2317,0.0676,0.2993,1379.9263,0.181072,-424.178721,-424.169289,-424.168345,-424.213297,35.337,-1957.1271524471,-1969.872487746,-1981.727387774,-1815.94202001 -gdb_101124,CCC(O)C12CCC1N2,3.40926,1.00327,0.92919,2.217,82.3,-0.2473,0.067,0.3143,1389.5344,0.193752,-404.310152,-404.300542,-404.299598,-404.344774,36.137,-2027.3303493311,-2040.852540772,-2053.300436805,-1879.436518175 -gdb_101125,CCC(O)C12CCC1O2,3.45457,1.0092,0.93151,1.4814,78.69,-0.2493,0.0644,0.3138,1370.5764,0.180677,-424.19123,-424.181634,-424.180689,-424.225955,35.683,-1964.9766625281,-1977.619086351,-1989.47335887,-1823.885028932 -gdb_101126,CCC(O)C12CN1CC2,2.99227,1.06509,0.97722,2.1168,81.79,-0.233,0.0587,0.2917,1351.1138,0.193596,-404.303234,-404.293617,-404.292673,-404.338159,36.063,-2022.989242069,-2036.507040947,-2048.95493698,-1875.2855461401 -gdb_101127,COC(C)C12CC1CC2,2.82738,1.12516,1.01711,1.0538,86.52,-0.2435,0.0852,0.3287,1336.961,0.204618,-388.256197,-388.246401,-388.245456,-388.291105,36.58,-2142.07727258,-2156.3719276001,-2169.412192129,-1987.9855350311 -gdb_101128,COC(C)C12CC1CO2,2.56035,1.36218,1.07918,1.6082,78.88,-0.2355,0.0732,0.3087,1213.8466,0.180729,-424.17212,-424.162658,-424.161714,-424.206754,35.023,-1952.9849655381,-1965.7114755671,-1977.566375595,-1811.836228623 -gdb_101129,COC(C)C12CC1OC2,2.93469,1.11665,1.00722,2.7945,78.97,-0.2277,0.074,0.3017,1300.4045,0.180484,-424.168718,-424.159167,-424.158223,-424.203582,35.047,-1950.8501799201,-1963.5208416481,-1975.375741676,-1809.8457700751 -gdb_101130,COC(C)C12CCC1N2,3.22807,1.06165,0.98466,1.1931,82.87,-0.2433,0.0844,0.3277,1342.4619,0.193302,-404.298768,-404.289101,-404.288157,-404.333859,35.697,-2020.1867868751,-2033.6732103031,-2046.121106336,-1872.58725744 -gdb_101131,COC(C)C12CCC1O2,3.02676,1.18004,0.95946,1.4698,79.17,-0.2463,0.0799,0.3261,1305.4613,0.180358,-424.181161,-424.171595,-424.170651,-424.216021,35.2,-1958.658274407,-1971.3195235001,-1983.174423528,-1817.651354526 -gdb_101132,COC(C)C12CN1CC2,3.34815,1.12222,0.98129,2.1976,82.64,-0.2254,0.0784,0.3038,1314.959,0.193073,-404.292426,-404.282823,-404.281879,-404.327461,35.599,-2016.207124797,-2029.7337088011,-2042.181604834,-1868.5724548581 -gdb_101133,OCC(O)C12CC1CC2,3.41742,1.02248,0.89845,2.0989,78.46,-0.2467,0.0604,0.3071,1355.0165,0.18237,-424.188997,-424.179851,-424.178907,-424.223254,35.007,-1963.575434931,-1976.500237804,-1988.355137832,-1822.190127123 -gdb_101134,OCC(O)C12CC1CO2,3.53072,1.05861,0.93874,1.0494,71.71,-0.2327,0.0553,0.2881,1284.0389,0.158311,-460.106485,-460.097599,-460.096655,-460.140386,33.494,-1775.4651794741,-1786.77540169,-1797.444309708,-1646.971416562 -gdb_101135,OCC(O)C12CC1OC2,3.53881,1.01356,0.88726,1.6086,71.01,-0.2388,0.0554,0.2942,1318.0699,0.1583,-460.101005,-460.092129,-460.091185,-460.135076,33.424,-1772.0264301541,-1783.34292746,-1794.011835478,-1643.6393437721 -gdb_101136,OCC(O)C12CCC1N2,3.52377,1.00145,0.93121,3.5496,74.93,-0.2493,0.0552,0.3045,1326.5483,0.17101,-440.232633,-440.223612,-440.222668,-440.266707,34.191,-1842.3532463111,-1854.467307556,-1865.729211579,-1707.230478323 -gdb_101137,OCC(O)C12CCC1O2,2.559,1.43404,1.02722,1.7375,70.95,-0.2541,0.0562,0.3103,1177.5771,0.158411,-460.113211,-460.104395,-460.10345,-460.146774,33.533,-1779.6858050081,-1791.0399528541,-1801.708233363,-1650.979944054 -gdb_101138,OCC(O)C12CN1CC2,2.24906,1.47523,1.17565,3.3444,74.14,-0.2407,0.0498,0.2905,1140.7801,0.171035,-440.227648,-440.218772,-440.217827,-440.261392,33.867,-1839.2251139461,-1851.430163996,-1862.69144051,-1703.8952679881 -gdb_101139,CC(CO)C1=CCCC1,3.37952,0.84749,0.83625,1.3425,88.45,-0.226,0.0317,0.2577,1537.9511,0.205784,-388.307167,-388.297119,-388.296175,-388.342661,36.969,-2174.06140631,-2188.197929062,-2201.2388211,-2020.337389035 -gdb_101140,CC(CO)C1=CCOC1,3.56346,0.84686,0.83744,1.5064,81.55,-0.2259,0.0213,0.2472,1487.0505,0.181604,-424.223823,-424.213915,-424.212971,-424.259455,35.364,-1985.4290633651,-1997.87570438,-2009.730604408,-1844.906580432 -gdb_101141,CC(CO)C1=NCCO1,3.71248,0.95648,0.8224,1.1673,76.53,-0.2409,0.0298,0.2707,1430.0953,0.170849,-440.303612,-440.293892,-440.292948,-440.339162,34.23,-1886.893207622,-1898.568640076,-1909.830544099,-1752.696642918 -gdb_101142,CCC(C)C1=CCCC1,3.25088,0.8485,0.83687,0.2086,95.8,-0.2231,0.0362,0.2593,1602.5304,0.229293,-352.385204,-352.374967,-352.374023,-352.420846,38.182,-2359.363558992,-2375.1592155401,-2389.386099588,-2192.617474949 -gdb_101143,CCC(C)C1=CCOC1,3.42327,0.85007,0.83678,1.8874,88.81,-0.2234,0.0256,0.249,1551.1762,0.205138,-388.301945,-388.291859,-388.290915,-388.337674,36.582,-2170.7845543121,-2184.8972317221,-2197.93812376,-2017.2080016521 -gdb_101144,CCC(C)C1=NCCO1,3.5898,0.95256,0.82033,1.1699,83.8,-0.2392,0.0314,0.2706,1497.6814,0.194244,-404.381443,-404.37149,-404.370546,-404.417369,35.48,-2072.06609345,-2085.3730493041,-2097.820945337,-1924.9905340301 -gdb_101145,CCC(O)C1=CCCC1,3.53157,0.85448,0.82512,1.5924,88.61,-0.2322,0.0268,0.259,1560.6213,0.205593,-388.311064,-388.301018,-388.300074,-388.346566,37.055,-2176.506808883,-2190.644586653,-2203.685478691,-2022.78781168 -gdb_101146,CCC(O)C1=CCOC1,3.81568,0.89549,0.76969,2.2294,81.29,-0.2306,0.0097,0.2403,1524.9458,0.181589,-424.228512,-424.218728,-424.217783,-424.263922,35.301,-1988.3714530661,-2000.895905197,-2012.750177716,-1847.709663135 -gdb_101147,CCC(O)C1=NCCO1,3.6522,0.99004,0.83601,3.0184,77.09,-0.2538,0.02,0.2738,1428.9901,0.170941,-440.309475,-440.299919,-440.298975,-440.344762,34.009,-1890.5722928891,-1902.350636819,-1913.612540842,-1756.210693318 -gdb_101148,COC(C)C1=CCCC1,3.3418,0.89654,0.87992,0.9328,89.26,-0.2281,0.03,0.258,1507.5125,0.20509,-388.300796,-388.290695,-388.28975,-388.336595,36.644,-2170.063546471,-2184.1668112461,-2197.207075775,-2016.5309194411 -gdb_101149,COC(C)C1=CCOC1,3.4595,0.91687,0.87413,2.744,82.27,-0.2248,0.0193,0.2441,1452.464,0.180906,-424.217186,-424.207244,-424.206299,-424.253053,35.058,-1981.2642861321,-1993.689591841,-2005.54386436,-1840.8892678141 -gdb_101150,COC(C)C1=NCCO1,2.72543,1.25933,0.92876,2.1494,77.35,-0.2433,0.0192,0.2625,1306.912,0.170357,-440.29348,-440.283827,-440.282883,-440.328999,33.872,-1880.535286434,-1892.252761991,-1903.514666014,-1746.319268951 -gdb_101151,OCC(O)C1=CCCC1,3.68747,0.85445,0.8233,2.6752,81.39,-0.2377,0.0142,0.2519,1494.8511,0.182845,-424.234636,-424.225171,-424.224227,-424.269596,35.128,-1992.2143181821,-2004.938945684,-2016.793845712,-1851.270149201 -gdb_101152,OCC(O)C1=CCOC1,3.96544,0.89227,0.77097,1.5967,74,-0.2387,-0.0016,0.2371,1458.7412,0.158781,-460.151349,-460.14211,-460.141166,-460.186288,33.396,-1803.6177432501,-1814.706454789,-1825.375362807,-1675.77533468 -gdb_101153,OCC(O)C1=NCCN1,2.65446,1.28426,0.91179,3.898,73.17,-0.2267,0.0133,0.24,1274.1832,0.161033,-456.352565,-456.343728,-456.342783,-456.38645,32.881,-1769.0074843551,-1780.347827003,-1791.016107512,-1640.143491133 -gdb_101154,OCC(O)C1=NCCO1,3.79256,0.98537,0.8443,3.7686,69.65,-0.2559,0.012,0.2678,1361.6827,0.148121,-476.232432,-476.223404,-476.22246,-476.267168,32.156,-1705.8938841531,-1716.225819838,-1726.301731851,-1584.301465223 -gdb_101155,CC(CO)C1C(C)C1C,2.28594,1.05165,0.85678,1.3182,89.17,-0.2587,0.0745,0.3332,1501.6865,0.226874,-389.481047,-389.469684,-389.46874,-389.517354,41.57,-2282.830051316,-2297.918505221,-2312.145389269,-2116.245237086 -gdb_101156,CC(CO)C1C(C)C1O,2.37898,1.06633,0.87909,2.8421,81.83,-0.2443,0.0633,0.3076,1435.7549,0.203508,-425.406832,-425.395839,-425.394895,-425.442927,40.149,-2099.9262380321,-2113.4691372701,-2126.510029308,-1946.323329994 -gdb_101157,CC(CO)C1C(C)N1C,2.40378,1.06249,0.87409,0.6203,85.92,-0.2122,0.073,0.2852,1458.4924,0.214947,-405.513354,-405.502139,-405.501195,-405.549519,40.73,-2154.4988132351,-2168.790958219,-2182.424846262,-1994.202266694 -gdb_101158,CC(CO)C1C(O)C1O,2.46742,1.07123,0.8953,1.9921,74.27,-0.2383,0.0432,0.2815,1374.1321,0.180154,-461.331082,-461.320581,-461.319636,-461.366683,38.557,-1916.0591984331,-1928.133099102,-1939.987371621,-1775.2612390491 -gdb_101159,CC(CO)N1C(C)C1C,2.28146,1.20175,0.96538,3.0264,86.16,-0.2268,0.0705,0.2973,1370.3006,0.215507,-405.522144,-405.511345,-405.510401,-405.557629,40.132,-2160.0146173451,-2174.567806073,-2188.201694116,-1999.2913646841 -gdb_101160,CC1C(C(O)CO)N1C,2.52612,1.05465,0.87165,1.3828,78.96,-0.223,0.0602,0.2832,1418.7395,0.191943,-441.441881,-441.431147,-441.430203,-441.477866,38.928,-1973.3156296291,-1986.131873445,-1998.5797694781,-1826.021069568 -gdb_101161,CC1C(C)C1C(O)CO,2.42517,1.03725,0.85606,2.6227,82.14,-0.2505,0.0644,0.3149,1461.9447,0.203944,-425.410307,-425.399462,-425.398518,-425.446387,39.751,-2102.1068318071,-2115.7426023771,-2128.7834944151,-1948.4945111341 -gdb_101162,CC1C(O)C1C(O)CO,2.01249,1.39436,0.98223,1.8021,74.62,-0.2433,0.0511,0.2944,1275.7482,0.180849,-461.335327,-461.324979,-461.324035,-461.370472,38.149,-1918.7229741381,-1930.8928836841,-1942.747783712,-1777.63887065 -gdb_101163,CCC(C)C1C(C)C1C,2.23577,1.04875,0.85228,0.1323,96.19,-0.256,0.0761,0.3321,1564.5009,0.250292,-353.558764,-353.547169,-353.546225,-353.595369,42.829,-2467.931401118,-2484.6520059321,-2500.06488199,-2288.4186464701 -gdb_101164,CCC(C)C1C(C)C1O,2.29237,1.06709,0.87302,1.1955,89.05,-0.2431,0.0587,0.3018,1496.8475,0.226677,-389.483252,-389.471967,-389.471023,-389.519681,41.504,-2284.2137086611,-2299.3511082681,-2313.577992316,-2117.7054505291 -gdb_101165,CCC(C)C1C(C)N1C,2.33022,1.06613,0.86651,1.3473,92.88,-0.21,0.0739,0.2839,1521.0044,0.238369,-369.591084,-369.579624,-369.578679,-369.627556,42.001,-2339.6083206541,-2355.5244589301,-2370.343711474,-2166.3894812761 -gdb_101166,CCC(C)C1C(O)C1O,2.41217,1.07416,0.89247,2.0313,81.91,-0.2298,0.0511,0.2809,1435.8979,0.203547,-425.406565,-425.395808,-425.394864,-425.442771,39.716,-2099.7586931291,-2113.4496844911,-2126.490576529,-1946.2254385901 -gdb_101167,CCC(O)C1C(C)C1C,2.33687,1.04618,0.85988,1.4589,89.34,-0.2519,0.0729,0.3248,1518.3647,0.22666,-389.486221,-389.474782,-389.473838,-389.522889,41.705,-2286.0767828821,-2301.117546103,-2315.344430151,-2119.718499401 -gdb_101168,CCC(O)C1C(C)C1O,2.52923,1.04392,0.88547,2.585,82.15,-0.2457,0.06,0.3057,1450.2043,0.204289,-425.414184,-425.403698,-425.402754,-425.449554,39.282,-2104.5396842,-2118.4007305011,-2131.441622539,-1950.481832137 -gdb_101169,CCC(O)C1C(C)N1C,2.44285,1.06025,0.87413,1.4261,86.14,-0.2153,0.0714,0.2867,1476.8031,0.21474,-405.518444,-405.507164,-405.50622,-405.554905,40.841,-2157.6928340451,-2171.944190944,-2185.578078987,-1997.582030168 -gdb_101170,CCC(O)C1C(O)C1O,2.48484,1.07818,0.90459,2.3183,75.04,-0.2335,0.0498,0.2833,1386.7828,0.180113,-461.331584,-461.321167,-461.320223,-461.367171,38.436,-1916.3742079511,-1928.500819376,-1940.355719404,-1775.5674634411 -gdb_101171,COC(C)C1C(C)C1C,2.0423,1.24411,1.06373,1.2324,89.94,-0.2436,0.0738,0.3174,1364.6999,0.226428,-389.472869,-389.461491,-389.460547,-389.509461,41.155,-2277.6982827141,-2292.7773239841,-2307.004208032,-2111.2923085491 -gdb_101172,COC(C)C1C(C)C1O,2.28505,1.17695,0.93761,1.2357,82.53,-0.2403,0.0702,0.3105,1384.382,0.202739,-425.400266,-425.389134,-425.38819,-425.437151,39.854,-2095.8060139381,-2109.2616894251,-2122.302581463,-1942.6988380101 -gdb_101173,COC(C)C1C(C)N1C,2.32013,1.16527,0.92502,1.88,86.42,-0.214,0.0727,0.2867,1414.5882,0.214181,-405.50619,-405.494835,-405.493891,-405.543154,40.452,-2150.0033387591,-2164.2076324831,-2177.841520526,-1990.208171909 -gdb_101174,COC(C)C1C(O)C1O,2.26076,1.348,1.10312,2.9926,74.92,-0.228,0.0644,0.2923,1222.6885,0.180589,-461.325314,-461.315314,-461.31437,-461.360225,37.191,-1912.4397265211,-1924.828009199,-1936.682909227,-1771.2087859271 -gdb_101175,OCC(O)C1C(O)C1O,2.58342,1.07168,0.90211,4.1873,67.89,-0.2431,0.0439,0.287,1329.5435,0.157255,-497.255266,-497.245383,-497.244439,-497.290361,36.565,-1732.1507432401,-1742.834711474,-1753.503619492,-1604.1502024021 -gdb_101176,CC(CO)C1C2CC1C2,3.39889,0.95942,0.87783,1.2905,86.34,-0.2629,0.0783,0.3411,1432.2699,0.206066,-388.234092,-388.224809,-388.223864,-388.26851,35.503,-2128.206186135,-2142.822753272,-2155.863017801,-1973.806969176 -gdb_101177,CC(CO)C1C2CC1O2,3.48361,0.94498,0.86721,1.7866,78.6,-0.2344,0.0706,0.305,1402.6005,0.181389,-424.14574,-424.136538,-424.135594,-424.180193,34.527,-1936.4312781181,-1949.320940487,-1961.175840515,-1795.168962074 -gdb_101178,CCC(C)C1C2CC1C2,3.27071,0.96217,0.87561,0.0912,93.5,-0.2851,0.0878,0.3729,1494.8649,0.2296,-352.312025,-352.302567,-352.301623,-352.346593,36.72,-2313.443077881,-2329.7275639401,-2343.954447988,-2146.023049172 -gdb_101179,CCC(C)C1C2CC1O2,3.3488,0.94845,0.86528,2.0584,85.67,-0.2323,0.0761,0.3085,1465.1178,0.204918,-388.223793,-388.214409,-388.213465,-388.258396,35.752,-2121.7434709441,-2136.2966596721,-2149.33755171,-1967.4603431501 -gdb_101180,CCC(O)C1C2CC1C2,3.51123,0.95315,0.88133,1.3884,86.52,-0.2582,0.0761,0.3342,1452.2154,0.205934,-388.238803,-388.229541,-388.228597,-388.273211,35.578,-2131.1623810341,-2145.79212586,-2158.833017898,-1976.756888985 -gdb_101181,CCC(O)C1C2CC1O2,3.60731,0.9379,0.86998,1.4455,78.74,-0.2348,0.0659,0.3008,1423.5386,0.181281,-424.14998,-424.140812,-424.139868,-424.184389,34.587,-1939.0919162781,-1952.002913953,-1963.857813981,-1797.801989838 -gdb_101182,COC(C)C1C2CC1C2,3.2753,1.03113,0.92776,1.0093,87.04,-0.2473,0.0874,0.3347,1397.1841,0.205432,-388.228278,-388.218925,-388.217981,-388.263239,35.189,-2124.557848809,-2139.1304903161,-2152.171382354,-1970.4993692371 -gdb_101183,COC(C)C1C2CC1O2,3.35265,1.01767,0.9171,2.8119,79.25,-0.2339,0.0783,0.3122,1366.649,0.180738,-424.139336,-424.13007,-424.129125,-424.174303,34.218,-1932.4127104821,-1945.262212275,-1957.116484794,-1791.4729340641 -gdb_101184,COC(C)C1C2CN1C2,3.43077,1.03895,0.93802,1.4183,83.58,-0.2279,0.0849,0.3128,1364.9826,0.193935,-404.252743,-404.243529,-404.242585,-404.287394,34.372,-1991.3056851501,-2005.0763701551,-2017.524266188,-1843.430051755 -gdb_101185,OCC(O)C1C2CC1C2,3.68435,0.94764,0.87985,2.4755,79.13,-0.2542,0.0641,0.3182,1391.0569,0.183319,-424.162213,-424.153563,-424.152619,-424.195997,33.567,-1946.7682338751,-1960.0042812121,-1971.85918124,-1805.08611431 -gdb_101186,OCC(O)C1C2CC1O2,3.78054,0.93241,0.86823,0.6806,71.48,-0.2427,0.0548,0.2975,1362.5091,0.158575,-460.072837,-460.064257,-460.063313,-460.106683,32.617,-1754.3507566421,-1765.852996612,-1776.52190463,-1625.822480735 -gdb_101187,OCC(O)C1C2CN1C2,3.96518,0.95769,0.89469,2.8271,75.66,-0.2439,0.0619,0.3058,1352.4035,0.171922,-440.188311,-440.179763,-440.178818,-440.222016,32.746,-1814.5407924131,-1826.951665415,-1838.212941929,-1679.186473604 -gdb_101188,CC(CO)C1C2CCC12,2.91869,1.02293,0.92519,1.4147,85.3,-0.2487,0.0787,0.3274,1395.0125,0.205623,-388.256706,-388.247081,-388.246137,-388.291366,36.447,-2142.3966746611,-2156.79863372,-2169.839525758,-1988.14931488 -gdb_101189,CC(CO)C1C2CCN12,2.95988,1.05637,0.9473,0.4971,81.51,-0.2253,0.0744,0.2997,1349.7217,0.194068,-404.29416,-404.284682,-404.283737,-404.328676,35.583,-2017.295225403,-2030.900248032,-2043.347516556,-1869.334878293 -gdb_101190,CC(CO)C1C2COC12,3.06389,1.02506,0.93167,1.9457,78.19,-0.2331,0.0737,0.3067,1349.42,0.181436,-424.171946,-424.162512,-424.161568,-424.206789,34.884,-1952.8757789721,-1965.619859253,-1977.474759281,-1811.858191438 -gdb_101191,CC(CO)N1C2CCC12,3.01636,1.15847,1.0337,2.7936,82.22,-0.2442,0.0818,0.326,1268.7155,0.194192,-404.299222,-404.290109,-404.289165,-404.333133,35.04,-2020.471675961,-2034.305739375,-2046.7536354081,-1872.131685906 -gdb_101192,CCC(C)C1C2CCC12,2.83107,1.02165,0.91966,0.2479,92.36,-0.246,0.0843,0.3303,1457.5401,0.228982,-352.334709,-352.324843,-352.323899,-352.369698,37.737,-2327.677492037,-2343.7059544241,-2357.932838472,-2160.5216446171 -gdb_101193,CCC(C)C1C2COC12,2.8826,1.04141,0.93356,1.5857,85.22,-0.2315,0.0777,0.3092,1402.6331,0.204891,-388.250224,-388.240598,-388.239654,-388.285165,36.139,-2138.3291613231,-2152.7304928731,-2165.771384911,-1984.2581315711 -gdb_101194,CCC(O)C1C2CCC12,3.08066,0.99778,0.92756,1.5837,85.47,-0.2444,0.0764,0.3208,1418.4227,0.205429,-388.260948,-388.251248,-388.250303,-388.296106,36.59,-2145.058567839,-2159.413463723,-2172.453728252,-1991.12370754 -gdb_101195,CCC(O)C1C2CCN12,3.27343,1.00575,0.94303,1.5605,81.75,-0.2307,0.0717,0.3025,1381.6486,0.193966,-404.298261,-404.288737,-404.287793,-404.332855,35.696,-2019.8686398121,-2033.4447970271,-2045.89269306,-1871.957238404 -gdb_101196,CCC(O)C1C2COC12,3.74401,1.02928,0.95625,2.4526,78.47,-0.2419,0.0648,0.3067,1332.353,0.18244,-424.177439,-424.168557,-424.167612,-424.211241,34.068,-1956.3226859091,-1969.4131511581,-1981.267423677,-1814.651861506 -gdb_101197,COC(C)C1C2CCC12,2.86132,1.09498,0.97158,0.9039,85.93,-0.2437,0.0824,0.3261,1363.1512,0.204967,-388.250177,-388.240486,-388.239542,-388.285349,36.133,-2138.2996684001,-2152.660211865,-2165.701103903,-1984.3735932271 -gdb_101198,COC(C)C1C2CCN12,2.97573,1.10019,0.98399,2.0862,82.08,-0.2271,0.0764,0.3035,1331.3094,0.193346,-404.286316,-404.276748,-404.275804,-404.3213,35.314,-2012.3730448071,-2025.9215916261,-2038.369487659,-1864.706371909 -gdb_101199,COC(C)C1C2COC12,2.86224,1.14875,1.00083,0.6582,78.66,-0.2355,0.0757,0.3112,1293.7129,0.181079,-424.165706,-424.15632,-424.155376,-424.20065,34.445,-1948.9601228121,-1961.734323525,-1973.589223553,-1808.0059136871 -gdb_101200,OCC(O)C1C2CCC12,3.27446,0.98496,0.92265,2.7795,78.23,-0.2484,0.066,0.3144,1362.4305,0.182812,-424.184768,-424.175665,-424.174721,-424.219396,34.599,-1960.9216993701,-1973.87348513,-1985.728385158,-1819.769197401 -gdb_101201,OCC(O)C1C2CCN12,3.43641,1.00076,0.93989,1.481,74.53,-0.2379,0.0591,0.297,1322.2081,0.171201,-440.22153,-440.212567,-440.211623,-440.25559,33.798,-1835.386013884,-1847.536470651,-1858.798374674,-1700.25446077 -gdb_101202,OCC(O)C1C2COC12,3.80767,1.04586,0.96545,3.5583,70.92,-0.2468,0.0575,0.3043,1258.8574,0.159695,-460.101573,-460.09326,-460.092316,-460.13477,32.078,-1772.3828552661,-1784.052640139,-1794.721548157,-1643.447326018 -gdb_101203,CC(CO)C1CC(=N)O1,3.47186,0.88777,0.76192,1.4748,77.12,-0.2623,0.0267,0.2889,1503.9476,0.16991,-440.285675,-440.276057,-440.275113,-440.320569,35.225,-1875.6375786891,-1887.377017061,-1898.638921084,-1741.029368081 -gdb_101204,CC(CO)C1CC(=O)C1,3.84333,0.80063,0.6973,3.1253,79.68,-0.2404,-0.017,0.2234,1601.9076,0.180003,-424.233686,-424.22368,-424.222736,-424.269102,36.638,-1991.618184632,-2004.003329765,-2015.858229793,-1850.960159755 -gdb_101205,CC(CO)C1CC(=O)N1,3.64983,0.84464,0.73317,4.1864,76.54,-0.2473,0.0355,0.2828,1536.4241,0.169618,-440.306025,-440.296156,-440.295212,-440.341221,35.846,-1888.4073868391,-1899.989320452,-1911.251224475,-1753.9886839491 -gdb_101206,CC(CO)C1CC(=O)O1,3.48431,0.887,0.76218,2.9675,71.99,-0.2742,0.0088,0.283,1478.7354,0.157872,-460.190634,-460.181185,-460.180241,-460.225399,34.226,-1828.2694343151,-1839.2263689641,-1849.8952769821,-1700.317839179 -gdb_101207,CC(CO)N1CC(=O)C1,3.37462,0.95905,0.83037,1.9206,76.68,-0.2448,-0.0309,0.2138,1404.4791,0.168984,-440.270335,-440.260888,-440.259944,-440.304884,34.924,-1866.011590629,-1877.85833304,-1889.120237063,-1731.1868894161 -gdb_101208,CCC(C)C1CC(=N)O1,3.97055,0.84279,0.8259,2.8825,84.09,-0.2582,0.0303,0.2885,1524.1301,0.193291,-404.361866,-404.351965,-404.35102,-404.397309,36.445,-2059.7813497571,-2073.1209360791,-2085.568204603,-1912.4027034901 -gdb_101209,CCC(C)C1CC(=O)C1,3.66942,0.80528,0.69775,3.0003,86.79,-0.2387,-0.0156,0.2231,1665.2658,0.203518,-388.311918,-388.301713,-388.300769,-388.347545,37.868,-2177.0427015691,-2191.0807054081,-2204.121597446,-2023.4021429911 -gdb_101210,CCC(C)C1CC(=O)N1,4.09422,0.80563,0.78518,3.9362,83.3,-0.2453,0.0365,0.2818,1564.2782,0.193206,-404.382859,-404.372773,-404.371829,-404.418511,36.994,-2072.9546461941,-2086.1781433511,-2098.626039384,-1925.7071493081 -gdb_101211,CCC(C)C1CC(=O)O1,3.98724,0.84358,0.82638,4.1197,78.95,-0.2725,0.0128,0.2853,1498.7641,0.181273,-424.266944,-424.257221,-424.256276,-424.302221,35.446,-2012.4878789541,-2025.0506091341,-2036.9048816531,-1871.7426303261 -gdb_101212,CCC(C)N1CC(=O)C1,2.762,1.03727,0.78722,2.7849,84.14,-0.228,-0.0216,0.2064,1481.2866,0.191873,-404.343279,-404.333345,-404.332401,-404.378355,36.77,-2048.117839974,-2061.4367184991,-2073.884614532,-1900.508897904 -gdb_101213,CCC(O)C1CC(=N)O1,4.13241,0.87133,0.85951,2.5831,77.19,-0.2649,0.0253,0.2902,1448.5958,0.169911,-440.292008,-440.282536,-440.281592,-440.326729,34.993,-1879.6115931861,-1891.442647872,-1902.704551895,-1744.8948235211 -gdb_101214,CCC(O)C1CC(=O)C1,3.9361,0.80207,0.7064,3.1554,79.8,-0.2411,-0.0187,0.2224,1614.3315,0.179836,-424.239164,-424.229142,-424.228197,-424.274861,36.714,-1995.0556789341,-2007.4307839231,-2019.285056442,-1854.573984086 -gdb_101215,CCC(O)C1CC(=O)N1,4.31701,0.83072,0.81074,3.5789,76.46,-0.2541,0.0229,0.277,1491.0634,0.170035,-440.313233,-440.3037,-440.302756,-440.347905,35.321,-1892.9304717111,-1904.723248348,-1915.985152371,-1758.1829541051 -gdb_101216,CCC(O)C1CC(=O)O1,4.12292,0.87516,0.8657,3.5246,72.04,-0.2777,0.0079,0.2856,1419.1923,0.157925,-460.197166,-460.187859,-460.186915,-460.231802,33.952,-1832.3683231031,-1843.4143640301,-1854.0832720481,-1704.3357793061 -gdb_101217,COC(C)C1CC(=N)O1,3.64941,0.91828,0.7976,2.9068,77.74,-0.2591,0.029,0.2882,1473.4542,0.169077,-440.279124,-440.269371,-440.268427,-440.314489,34.993,-1871.5267672301,-1883.1814918871,-1894.44339591,-1737.2141133611 -gdb_101218,COC(C)C1CC(=O)C1,3.13546,0.95099,0.84668,4.0944,79.95,-0.2344,-0.0095,0.2249,1443.9937,0.179689,-424.230029,-424.220064,-424.21912,-424.265532,36.179,-1989.3233842191,-2001.7342572211,-2013.589157249,-1848.7199526251 -gdb_101219,COC(C)C1CC(=O)N1,3.67882,0.88577,0.76709,3.9749,76.91,-0.2465,0.035,0.2815,1502.6313,0.168951,-440.300787,-440.29083,-440.289885,-440.336466,35.56,-1885.1204946971,-1896.6472075181,-1907.908484032,-1751.0048786541 -gdb_101220,COC(C)C1CC(=O)O1,3.6755,0.91599,0.79716,3.9931,72.57,-0.2686,0.0109,0.2795,1448.913,0.157083,-460.184145,-460.174577,-460.173633,-460.219345,33.968,-1824.1975284141,-1835.0797894921,-1845.74869751,-1696.5188996931 -gdb_101221,OCC(O)C1CC(=N)O1,4.26689,0.86728,0.86405,1.1949,69.72,-0.2651,0.0166,0.2817,1382.9211,0.147082,-476.213994,-476.205056,-476.204112,-476.248181,33.095,-1694.3238732111,-1704.712284706,-1714.788196719,-1572.38695184 -gdb_101222,OCC(O)C1CC(=O)C1,4.18337,0.79422,0.70231,2.404,72.53,-0.2485,-0.0255,0.2229,1554.3216,0.157042,-460.161811,-460.152341,-460.151397,-460.196974,34.806,-1810.1827424081,-1821.126499368,-1831.795407386,-1682.480895854 -gdb_101223,OCC(O)C1CC(=O)N1,4.42669,0.8307,0.81695,1.9372,69.01,-0.2623,0.014,0.2763,1420.6491,0.147197,-476.235746,-476.226763,-476.225819,-476.269864,33.39,-1707.9734489791,-1718.333622569,-1728.409534582,-1585.993229487 -gdb_101224,OCC(O)C1CC(=O)O1,4.26493,0.87034,0.86719,2.4131,64.66,-0.2703,-0.0014,0.2689,1355.8541,0.13503,-496.118776,-496.109989,-496.109045,-496.152873,32.122,-1646.8446597441,-1656.439272354,-1665.922188362,-1531.5888266961 -gdb_101225,CC(CO)C1CC(C)C1,3.47524,0.77179,0.6862,1.3984,89.83,-0.2616,0.0794,0.3409,1750.8073,0.227605,-389.487071,-389.476308,-389.475364,-389.523044,39.984,-2286.6101655321,-2302.075124837,-2316.302008885,-2119.815763296 -gdb_101226,CC(CO)C1CC(C)O1,3.03372,0.88594,0.77921,0.9032,82.49,-0.2419,0.0775,0.3194,1574.5807,0.203953,-425.415906,-425.405406,-425.404461,-425.451808,38.31,-2105.6202546981,-2119.4725158731,-2132.512780402,-1951.8962374231 -gdb_101227,CC(CO)C1CC(O)C1,3.56071,0.7694,0.68474,2.6731,82.55,-0.2537,0.0751,0.3288,1686.9739,0.204174,-425.411366,-425.400897,-425.399953,-425.447019,38.757,-2102.7713638381,-2116.643077792,-2129.68396983,-1948.891096822 -gdb_101228,CC(CO)N1CC(O)C1,2.85159,0.99923,0.87956,1.8271,79.1,-0.2344,0.0677,0.302,1412.8643,0.193338,-441.450934,-441.441079,-441.440135,-441.485798,36.907,-1978.9964686061,-1992.364292833,-2004.812188866,-1830.998470956 -gdb_101229,CC1CC(C1)C(O)CO,3.77875,0.79159,0.71331,2.4119,82.31,-0.2544,0.0646,0.3189,1659.9994,0.204845,-425.414467,-425.404322,-425.403378,-425.449783,38.05,-2104.7172692471,-2118.7922961171,-2131.833188155,-1950.6255316981 -gdb_101230,CC1CC(O1)C(O)CO,4.00841,0.82884,0.72943,0.8104,75.39,-0.2445,0.0597,0.3042,1586.0755,0.180701,-461.342663,-461.332533,-461.331589,-461.378443,36.716,-1923.3263801621,-1935.63308667,-1947.4879866981,-1782.640744889 -gdb_101231,CCC(C)C1CC(C)C1,3.32141,0.77758,0.68751,0.1325,97.01,-0.2761,0.0861,0.3622,1813.5706,0.251014,-353.56528,-353.554287,-353.553343,-353.601574,41.243,-2472.020249762,-2489.1186149941,-2504.531491052,-2292.3123398151 -gdb_101232,CCC(C)C1CC(C)O1,3.50581,0.8427,0.81668,1.4009,89.57,-0.2392,0.0839,0.3231,1607.6761,0.227349,-389.492136,-389.481403,-389.480459,-389.528507,39.527,-2289.7884986171,-2305.2722831921,-2319.49916724,-2123.2438449631 -gdb_101233,CCC(C)C1CC(O)C1,3.37673,0.77803,0.68659,1.3258,89.69,-0.2522,0.0781,0.3303,1748.5324,0.22758,-389.489679,-389.478975,-389.478031,-389.52568,40.02,-2288.2467090041,-2303.7486913401,-2317.975575388,-2121.4698770201 -gdb_101234,CCC(O)C1CC(C)C1,3.56547,0.771,0.69245,1.5206,89.92,-0.2543,0.0722,0.3264,1766.7852,0.227454,-389.492364,-389.481595,-389.480651,-389.528466,40.069,-2289.9315706691,-2305.3927649201,-2319.619648968,-2123.218117094 -gdb_101235,CCC(O)C1CC(C)O1,3.60606,0.89584,0.8565,1.6227,82.54,-0.2514,0.0777,0.3291,1510.1559,0.204502,-425.424384,-425.414259,-425.413315,-425.459742,37.712,-2110.940276,-2125.0278530501,-2138.068745088,-1956.874893829 -gdb_101236,CCC(O)C1CC(O)C1,3.69831,0.76232,0.6843,1.475,82.3,-0.2554,0.0672,0.3227,1711.0911,0.20415,-425.417273,-425.406865,-425.405921,-425.452929,38.769,-2106.4780595011,-2120.388051504,-2133.428943542,-1952.599675012 -gdb_101237,COC(C)C1CC(C)C1,2.77559,0.94659,0.83008,1.0887,90.13,-0.2482,0.0825,0.3307,1567.9495,0.22724,-389.482534,-389.471791,-389.470847,-389.518708,39.538,-2283.763157199,-2299.240666684,-2313.467550732,-2117.094884272 -gdb_101238,COC(C)C1CC(C)O1,3.11224,0.91273,0.82073,1.3209,82.9,-0.2406,0.0857,0.3263,1541.9238,0.20322,-425.409839,-425.399251,-425.398307,-425.44627,38.023,-2101.813157595,-2115.610197978,-2128.651090016,-1948.4210925811 -gdb_101239,COC(C)C1CC(O)C1,2.29963,1.30829,1.02882,3.0814,81.97,-0.2364,0.0703,0.3066,1292.6005,0.204532,-425.409198,-425.399145,-425.398201,-425.444186,37.664,-2101.4109243261,-2115.5436820241,-2128.584574062,-1947.113363825 -gdb_101240,OCC(O)C1CC(O)C1,3.93578,0.75392,0.67948,1.3059,74.98,-0.2574,0.057,0.3144,1650.7888,0.181418,-461.340421,-461.330578,-461.329633,-461.375533,36.832,-1921.9195049841,-1934.406306575,-1946.260579094,-1780.8146936991 -gdb_101241,CC(CO)C1CC1(C)C,2.52965,0.95304,0.82786,1.3733,89.77,-0.2573,0.0776,0.3349,1555.7073,0.226277,-389.486148,-389.474869,-389.473924,-389.522223,41.921,-2286.0309747251,-2301.172139386,-2315.398395925,-2119.300578407 -gdb_101242,CC(CO)C1CC1(C)O,2.57453,0.95839,0.82887,1.0547,82.63,-0.2476,0.0757,0.3234,1503.0893,0.202625,-425.4111,-425.40013,-425.399186,-425.44685,40.768,-2102.604446444,-2116.161778389,-2129.202670427,-1948.785047801 -gdb_101243,CC(CO)C1OC1(C)C,2.71138,0.91791,0.81776,1.1126,82.3,-0.2529,0.0674,0.3203,1541.4573,0.202098,-425.416918,-425.405758,-425.404814,-425.453361,40.506,-2106.2552938061,-2119.693399041,-2132.734291079,-1952.8707589 -gdb_101244,CC(CO)N1CC1(C)C,2.3018,1.14332,1.01146,2.7738,86.52,-0.2341,0.0743,0.3085,1371.1459,0.215048,-405.528315,-405.517583,-405.516638,-405.563629,40.425,-2163.886975384,-2178.482207215,-2192.115467749,-2003.056418684 -gdb_101245,CC1(C)CC1C(O)CO,3.17832,0.86982,0.80606,2.6034,82.65,-0.2507,0.0638,0.3145,1546.7057,0.203402,-425.41522,-425.404488,-425.403544,-425.450859,40.074,-2105.189783524,-2118.8964626111,-2131.9373546491,-1951.3007313821 -gdb_101246,CC1(C)NC1C(O)CO,3.28382,0.8534,0.80763,1.0604,79.41,-0.2398,0.0616,0.3014,1539.8194,0.192234,-441.459843,-441.449255,-441.448311,-441.495597,39.133,-1984.586946287,-1997.4948064171,-2009.94270245,-1837.147431647 -gdb_101247,CC1(C)OC1C(O)CO,3.35147,0.85059,0.81268,1.2499,75.73,-0.2591,0.0558,0.3149,1522.9458,0.179208,-461.344402,-461.333804,-461.33286,-461.380414,38.572,-1924.4176183131,-1936.4306506091,-1948.285550637,-1783.8775651281 -gdb_101248,CC1(O)CC1C(O)CO,3.25273,0.87529,0.80664,2.6353,75.48,-0.25,0.0629,0.3129,1491.7465,0.179648,-461.340133,-461.329671,-461.328727,-461.375519,38.963,-1921.7387823921,-1933.8371559121,-1945.6920559401,-1780.805908573 -gdb_101249,CCC(C)C1CC1(C)C,2.92802,0.85515,0.79982,0.0532,96.99,-0.2543,0.0817,0.3361,1668.1823,0.24972,-353.564024,-353.552526,-353.551582,-353.600358,43.167,-2471.2320984581,-2488.0135716451,-2503.426447703,-2291.5492888711 -gdb_101250,CCC(C)C1CC1(C)O,2.98606,0.8584,0.8,1.3056,89.81,-0.2452,0.077,0.3222,1614.378,0.225957,-389.48901,-389.477789,-389.476845,-389.525071,42.069,-2287.8269054831,-2303.0044656661,-2317.231349714,-2121.0877240391 -gdb_101251,CCC(C)C1OC1(C)C,3.00896,0.85831,0.81474,1.6668,89.83,-0.2534,0.0825,0.3359,1625.9761,0.225524,-389.495824,-389.484432,-389.483488,-389.532297,41.767,-2292.1027518091,-2307.1730079531,-2321.399892001,-2125.6221040731 -gdb_101252,CCC(O)C1CC1(C)C,3.09211,0.86948,0.80711,1.3801,90.02,-0.2523,0.075,0.3273,1612.7556,0.226086,-389.491381,-389.480062,-389.479117,-389.527597,42.033,-2289.314729322,-2304.430793623,-2318.657050162,-2122.672811773 -gdb_101253,CCC(O)C1CC1(C)O,3.16638,0.87475,0.80718,1.4905,82.8,-0.2453,0.0733,0.3187,1558.087,0.202315,-425.416403,-425.405349,-425.404405,-425.452406,40.928,-2105.9321266711,-2119.43674786,-2132.477639898,-1952.271487805 -gdb_101254,CCC(O)C1NC1(C)C,3.14072,0.86228,0.81018,2.2374,86.65,-0.2384,0.0719,0.3103,1599.2255,0.214611,-405.536024,-405.524711,-405.523766,-405.572797,41.279,-2168.7244422651,-2182.955091367,-2196.5883519011,-2008.809421196 -gdb_101255,CCC(O)C1OC1(C)C,3.15352,0.85699,0.82143,1.1273,82.9,-0.2538,0.0687,0.3225,1580.9745,0.201806,-425.420912,-425.409705,-425.408761,-425.45746,40.615,-2108.761564752,-2122.170177064,-2135.2110691021,-1955.442918291 -gdb_101256,COC(C)C1CC1(C)C,2.61379,1.06594,0.88117,1.1532,90.43,-0.2427,0.0789,0.3216,1484.1748,0.225932,-389.479427,-389.468177,-389.467232,-389.515796,41.431,-2281.813486736,-2296.9728491581,-2311.199105697,-2115.2675780641 -gdb_101257,COC(C)C1CC1(C)O,2.64491,1.07486,0.88335,1.0328,83.17,-0.2405,0.0762,0.3167,1428.6317,0.202228,-425.404919,-425.393986,-425.393042,-425.440892,40.311,-2098.7258133151,-2112.306363093,-2125.347255131,-1945.046349179 -gdb_101258,COC(C)C1NC1(C)C,2.59499,1.06998,0.95077,1.3035,86.7,-0.2387,0.0728,0.3116,1424.702,0.21449,-405.520372,-405.509141,-405.508197,-405.556908,40.683,-2158.9026713971,-2173.1847762371,-2186.81866428,-1998.8389306951 -gdb_101259,COC(C)C1OC1(C)C,2.67352,1.07493,0.94911,1.6994,82.84,-0.2506,0.0778,0.3284,1405.1474,0.201624,-425.406016,-425.394863,-425.393919,-425.442382,40.073,-2099.4141906881,-2112.8566884861,-2125.897580524,-1945.981337589 -gdb_101260,CC(CO)C1CC1C#C,2.15574,1.18032,0.86604,1.3669,85.22,-0.2417,0.0491,0.2908,1397.1208,0.179992,-387.042726,-387.032375,-387.031431,-387.078072,38.278,-2008.4649187551,-2020.634200792,-2032.48910082,-1868.01899192 -gdb_101261,CC(CO)C1CC1C#N,2.15549,1.19756,0.87654,3.5709,79.53,-0.2674,0.0262,0.2936,1361.7408,0.170003,-403.152087,-403.14221,-403.141266,-403.187198,35.971,-1928.4857591601,-1940.06330021,-1951.325204233,-1794.2697416771 -gdb_101262,CC(CO)C1NC1C#C,3.07357,0.91866,0.80658,1.4014,81.7,-0.246,0.0317,0.2777,1461.981,0.168822,-403.077792,-403.067669,-403.066725,-403.113405,37.213,-1881.864978005,-1893.288151841,-1904.550055864,-1747.96397004 -gdb_101263,CC(CO)C1NC1C#N,3.24557,0.91729,0.79611,4.0703,76.46,-0.2668,0.0109,0.2777,1437.6504,0.158557,-419.184355,-419.174554,-419.17361,-419.220033,35.149,-1800.130048228,-1810.866099709,-1821.535007727,-1672.647202315 -gdb_101264,CC(CO)C1OC1C#C,2.27647,1.11304,0.85546,1.3543,77.69,-0.2586,0.0178,0.2763,1384.5686,0.155906,-422.963238,-422.953138,-422.952194,-422.998894,36.525,-1822.252250514,-1832.801304313,-1843.470212331,-1695.115789569 -gdb_101265,CC(CO)C1OC1C#N,3.28597,0.92475,0.80719,2.7642,72.67,-0.278,-0.0078,0.2702,1410.6747,0.145644,-439.06436,-439.054619,-439.053674,-439.10021,34.444,-1737.1030442681,-1746.988193545,-1757.063478049,-1616.465694036 -gdb_101266,CC(CO)N1CC1C#C,2.36188,1.16085,1.00255,2.4308,82.22,-0.2414,0.0255,0.2668,1295.0862,0.168694,-403.080331,-403.070492,-403.069547,-403.115016,36.751,-1883.458223356,-1895.059609748,-1906.320886262,-1748.9748870391 -gdb_101267,CC(CO)N1CC1C#N,2.38991,1.16447,1.00648,3.2287,76.88,-0.265,0.0042,0.2692,1267.5333,0.158277,-419.186009,-419.17649,-419.175546,-419.220598,34.75,-1801.1679481141,-1812.080957133,-1822.749865151,-1673.0017449 -gdb_101268,CCC(C)C1CC1C#C,2.53337,0.973,0.85199,0.7942,92.38,-0.24,0.0505,0.2904,1508.3988,0.203325,-351.121025,-351.110442,-351.109498,-351.156711,39.561,-2193.931478795,-2207.7329117411,-2220.773803779,-2040.58396692 -gdb_101269,CCC(C)C1CC1C#N,2.57172,0.97626,0.85639,4.1354,86.99,-0.2835,0.0316,0.3151,1477.9431,0.193242,-367.229566,-367.219371,-367.218427,-367.265096,37.332,-2113.43776182,-2126.5934880051,-2139.041384038,-1966.3697325081 -gdb_101270,CCC(C)C1NC1C#C,2.56457,0.96323,0.85837,1.5316,89,-0.2442,0.0369,0.2811,1492.9876,0.192021,-367.160446,-367.150002,-367.149058,-367.196142,38.618,-2070.06433974,-2083.063816184,-2095.511712217,-1923.1004769221 -gdb_101271,CCC(C)C1NC1C#N,2.60303,0.96407,0.86167,4.6327,83.71,-0.2738,0.016,0.2898,1464.4328,0.181821,-383.267161,-383.257086,-383.256142,-383.302702,36.492,-1988.424791331,-2000.7666383431,-2012.621538371,-1847.7410385851 -gdb_101272,CCC(C)C1OC1C#C,2.55784,0.96132,0.87878,1.6702,85.07,-0.2593,0.0205,0.2798,1467.8207,0.179098,-387.04288,-387.032458,-387.031514,-387.078813,37.915,-2008.5615551411,-2020.6862840391,-2032.541184067,-1868.4839760891 -gdb_101273,CCC(C)C1OC1C#N,2.59665,0.96542,0.88173,3.6752,79.91,-0.2945,-0.0026,0.2919,1438.1214,0.168912,-403.147413,-403.13739,-403.136446,-403.183039,35.802,-1925.552782094,-1937.03870683,-1948.300610853,-1791.6599317461 -gdb_101274,CCC(C)N1CC1C#C,2.52166,1.1213,0.93895,0.7993,89.45,-0.2281,0.0344,0.2625,1374.5326,0.19145,-367.154905,-367.144596,-367.143652,-367.189967,38.618,-2066.587312371,-2079.67150253,-2092.119398563,-1919.2256088471 -gdb_101275,CCC(C)N1CC1C#N,2.54044,1.13196,0.9451,3.1446,84.04,-0.2545,0.0137,0.2682,1343.1662,0.181227,-383.26173,-383.251776,-383.250831,-383.296648,36.495,-1985.016789952,-1997.4345655531,-2009.288838072,-1843.942099099 -gdb_101276,CCC(O)C1CC1C#C,2.63167,0.98312,0.85517,2.0901,85.51,-0.24,0.0496,0.2896,1465.0075,0.179662,-387.04582,-387.035432,-387.034488,-387.081436,38.393,-2010.406431601,-2022.552495805,-2034.407395833,-1870.129932196 -gdb_101277,CCC(O)C1CC1C#N,2.68865,0.98711,0.85702,5.4667,80.21,-0.2741,0.0308,0.3049,1435.5189,0.169575,-403.15375,-403.143769,-403.142825,-403.189142,36.164,-1929.5293066271,-1941.0415867411,-1952.303490764,-1795.489619173 -gdb_101278,CCC(O)C1NC1C#C,2.25624,1.18676,0.87182,1.4503,81.75,-0.2467,0.0303,0.277,1373.6082,0.168648,-403.082911,-403.072759,-403.071814,-403.118998,37.272,-1885.0771965761,-1896.482172651,-1907.743449165,-1751.473627877 -gdb_101279,CCC(O)C1NC1C#N,2.29159,1.20265,0.87339,3.8493,76.5,-0.2703,0.0093,0.2796,1342.2,0.158504,-419.189198,-419.179451,-419.178507,-419.224817,35.122,-1803.169074315,-1813.939011282,-1824.6079193,-1675.649205371 -gdb_101280,CCC(O)C1OC1C#C,2.26024,1.19192,0.90327,0.7098,77.53,-0.2633,0.014,0.2774,1338.2614,0.155723,-422.964877,-422.954838,-422.953894,-423.00054,36.538,-1823.2807377651,-1833.868069613,-1844.536977631,-1696.148669383 -gdb_101281,CCC(O)C1OC1C#N,2.30155,1.20539,0.89745,2.623,72.58,-0.285,-0.0093,0.2757,1312.2262,0.145374,-439.06893,-439.059218,-439.058274,-439.10456,34.503,-1739.9707603981,-1749.874107436,-1759.950019449,-1619.195358186 -gdb_101282,CCN(C)C1CC1C#N,2.15552,1.30696,0.93114,4.3932,84.77,-0.2141,0.0298,0.2439,1331.5932,0.181678,-383.25253,-383.242491,-383.241546,-383.288097,36.442,-1979.243707152,-1991.608144488,-2003.462417007,-1838.57626964 -gdb_101283,COC(C)C1CC1C#C,2.1383,1.41866,0.99148,1.2497,85.33,-0.2356,0.053,0.2886,1278.8421,0.179458,-387.034975,-387.024643,-387.023699,-387.070512,37.865,-2003.601096496,-2015.7823012041,-2027.637201232,-1863.2750238801 -gdb_101284,COC(C)C1CC1C#N,2.16339,1.47396,1.00762,4.0449,80,-0.2578,0.0359,0.2937,1235.8498,0.169431,-403.145066,-403.135143,-403.134199,-403.18025,35.64,-1924.0800184711,-1935.6286941071,-1946.89059813,-1789.9098091451 -gdb_101285,COC(C)C1NC1C#C,2.50831,1.09656,0.93694,1.3072,82.14,-0.2364,0.0318,0.2681,1348.8903,0.167993,-403.076165,-403.065899,-403.064955,-403.111849,37.078,-1880.8440208621,-1892.177460911,-1903.439364934,-1746.9875660361 -gdb_101286,COC(C)C1NC1C#N,2.49974,1.11717,0.97034,4.6355,76.88,-0.2611,0.0151,0.2761,1310.2929,0.157939,-419.177709,-419.167889,-419.166944,-419.213455,34.811,-1795.959623414,-1806.683752224,-1817.352032733,-1668.519448113 -gdb_101287,COC(C)C1OC1C#C,2.51875,1.10486,0.9641,1.5374,78.33,-0.2542,0.0192,0.2734,1323.6458,0.155301,-422.952122,-422.941963,-422.941019,-422.988181,36.198,-1815.27686047,-1825.7888912381,-1836.457799256,-1688.393285652 -gdb_101288,COC(C)C1OC1C#N,2.40015,1.18957,1.02411,3.8589,72.89,-0.2682,-0.0028,0.2654,1252.641,0.144985,-439.057011,-439.047197,-439.046253,-439.093162,34.136,-1732.4914806271,-1742.3308217471,-1752.40673376,-1612.0430106041 -gdb_101289,OCC(O)C1CC1C#C,2.72562,0.98641,0.84855,2.6169,78.26,-0.2465,0.0421,0.2887,1405.6527,0.15695,-422.969176,-422.959364,-422.95842,-423.004214,36.43,-1825.9783989561,-1836.708175347,-1847.377083365,-1698.454137449 -gdb_101290,OCC(O)C1CC1C#N,2.78118,0.9898,0.8499,5.3105,73.03,-0.2672,0.0228,0.2901,1377.0671,0.146761,-439.076177,-439.066752,-439.065808,-439.11103,34.248,-1744.518318121,-1754.6017602421,-1764.677672255,-1623.2553414161 -gdb_101291,OCC(O)C1NC1C#C,2.36643,1.15605,0.90881,1.8293,74.03,-0.2534,0.0268,0.2802,1305.0302,0.145856,-439.006802,-438.997278,-438.996333,-439.041618,35.332,-1700.9848812461,-1711.006199976,-1721.08148448,-1579.698686708 -gdb_101292,OCC(O)C1NC1C#N,2.39911,1.17098,0.91395,2.6752,68.85,-0.2676,0.006,0.2736,1272.6957,0.135511,-455.11311,-455.103927,-455.102983,-455.147791,33.265,-1619.0899366741,-1628.43605572,-1637.918971728,-1504.096402388 -gdb_101293,OCC(O)C1OC1C#C,2.17591,1.17005,1.05675,2.2614,70.73,-0.2566,0.0055,0.2621,1237.2397,0.132783,-458.887833,-458.878286,-458.877342,-458.9228,34.867,-1638.6017015201,-1647.720034799,-1657.202950807,-1524.147824974 -gdb_101294,OCC(O)C1OC1C#N,2.45476,1.17657,0.92288,1.7713,65.15,-0.2763,-0.0103,0.2659,1249.2478,0.122341,-474.991681,-474.98242,-474.981475,-475.02655,32.831,-1555.1630848081,-1563.571705408,-1572.460997902,-1447.025086347 -gdb_101295,CC(CO)C1CC1C=O,2.24725,1.05154,0.77968,2.7072,80.7,-0.2458,-0.0181,0.2277,1486.0886,0.180098,-424.221929,-424.211633,-424.210689,-424.257742,37.043,-1984.2405613191,-1996.443728842,-2008.29862887,-1843.831657515 -gdb_101296,CC(CO)C1CN1C=O,2.18862,1.2409,0.90782,4.1722,77.02,-0.244,0.0078,0.2518,1333.0071,0.169184,-440.274242,-440.264284,-440.26334,-440.309531,35.697,-1868.4632682921,-1879.989353604,-1891.251257627,-1734.102923739 -gdb_101297,CC(CO)C1NC1C=O,2.27596,1.03825,0.77684,4.3934,76.71,-0.2504,-0.0293,0.2211,1475.6473,0.168822,-440.261059,-440.25092,-440.249976,-440.296983,36.184,-1860.190817145,-1871.603323328,-1882.865227351,-1726.228940807 -gdb_101298,CC(CO)C1OC1C=O,2.40135,1.07703,0.90611,3.3121,72.82,-0.2615,-0.0456,0.2159,1351.1942,0.155902,-460.139654,-460.129591,-460.128647,-460.17542,35.332,-1796.2790254951,-1806.8506696181,-1817.5195776361,-1668.955566868 -gdb_101299,CC(CO)N1CC1C=O,2.46343,1.06808,0.88737,3.0872,77.96,-0.2494,-0.0378,0.2116,1373.3336,0.168443,-440.256971,-440.247068,-440.246124,-440.292344,35.798,-1857.6255603531,-1869.18615866,-1880.448062683,-1723.3179265561 -gdb_101300,CCC(C)C1CC1C=O,2.92341,0.85044,0.7459,3.3684,87.9,-0.244,-0.0162,0.2278,1622.7672,0.203504,-388.300065,-388.28954,-388.288596,-388.336204,38.303,-2169.6048373921,-2183.4420383511,-2196.482930389,-2016.2855634221 -gdb_101301,CCC(C)C1CN1C=O,2.73473,0.96079,0.89457,3.8254,84.03,-0.2465,0.009,0.2556,1449.1092,0.192638,-404.348158,-404.337904,-404.336959,-404.38382,36.984,-2051.1794563851,-2064.2975320301,-2076.744800554,-1903.9382345891 -gdb_101302,CCC(C)C1NC1C=O,2.90738,0.85954,0.76017,3.1924,84.14,-0.2475,-0.0264,0.2211,1591.9906,0.192158,-404.340481,-404.330071,-404.329127,-404.376622,37.479,-2046.3620697921,-2059.382254033,-2071.830150066,-1899.4214248071 -gdb_101303,CCC(C)C1OC1C=O,2.53633,0.97961,0.94351,2.9428,80.26,-0.259,-0.0427,0.2164,1418.1842,0.179208,-424.219656,-424.209292,-424.208348,-424.255749,36.657,-1982.8142333621,-1994.9747302731,-2006.829630301,-1842.581032078 -gdb_101304,CCC(C)N1CC1C=O,2.92548,0.98343,0.81297,2.9525,85.31,-0.2381,-0.0284,0.2097,1475.7751,0.191553,-404.332978,-404.322711,-404.321767,-404.368465,37.431,-2041.6538697651,-2054.7637877931,-2067.211683826,-1894.3028338941 -gdb_101305,CCC(O)C1CC1C=O,2.34253,1.04036,0.88208,2.7046,80.62,-0.2435,-0.0203,0.2233,1430.4259,0.180129,-424.225374,-424.215144,-424.2142,-424.261257,36.969,-1986.4023298241,-1998.646912941,-2010.501812969,-1846.03735165 -gdb_101306,CCC(O)C1CN1C=O,2.56668,1.21649,1.01452,2.6221,77.04,-0.256,-0.0051,0.2509,1268.1358,0.169948,-440.284139,-440.274607,-440.273663,-440.318495,34.955,-1874.6737248651,-1886.467129011,-1897.729033034,-1739.727914415 -gdb_101307,CCC(O)C1NC1C=O,3.14179,0.89288,0.75739,4.3499,77.35,-0.2463,-0.0216,0.2246,1533.4771,0.168469,-440.265147,-440.254928,-440.253984,-440.301316,36.345,-1862.7560739371,-1874.1183794,-1885.380283423,-1728.947937304 -gdb_101308,CCC(O)C1OC1C=O,2.66975,1.03076,0.8709,2.9763,72.88,-0.254,-0.0306,0.2234,1392.6571,0.155934,-460.14462,-460.134742,-460.133798,-460.180452,35.197,-1799.3952351891,-1810.082968477,-1820.751876495,-1672.113192156 -gdb_101309,COC(C)C1CC1C=O,2.35371,1.13023,0.8721,3.8359,81.16,-0.2339,-0.0089,0.225,1400.2824,0.179841,-424.215902,-424.205611,-424.204667,-424.251995,36.605,-1980.4585645761,-1992.6648696441,-2004.519769672,-1840.2253632921 -gdb_101310,COC(C)C1CN1C=O,2.94114,0.91875,0.86211,3.352,77.67,-0.2518,0.0015,0.2533,1446.0239,0.168178,-440.265766,-440.255581,-440.254637,-440.30183,35.548,-1863.1445020081,-1874.5281427771,-1885.7900468,-1729.2704769301 -gdb_101311,COC(C)C1NC1C=O,2.08585,1.50749,1.02105,3.628,76.48,-0.2425,-0.0164,0.2261,1221.0968,0.168601,-440.253248,-440.243301,-440.242356,-440.288873,35.57,-1855.289344346,-1866.822332257,-1878.083608771,-1721.139842817 -gdb_101312,COC(C)C1OC1C=O,2.1188,1.52542,1.02684,2.9354,72.7,-0.2528,-0.0287,0.2242,1197.7374,0.155707,-460.134629,-460.124776,-460.123832,-460.169972,34.858,-1793.1257927701,-1803.8292137831,-1814.498121801,-1665.536897836 -gdb_101313,OCC(O)C1CC1C=O,3.13694,0.9009,0.75398,3.1285,73.71,-0.25,-0.0197,0.2304,1485.1076,0.157263,-460.149242,-460.139544,-460.1386,-460.184487,35.163,-1802.2955817871,-1813.096266695,-1823.765174713,-1674.645190971 -gdb_101314,OCC(O)C1CN1C=O,2.91755,1.04752,0.93123,5.0316,70.19,-0.2432,0.0183,0.2615,1295.0173,0.145906,-476.200516,-476.191027,-476.190083,-476.23525,33.988,-1685.8663069091,-1695.9089609451,-1705.984872958,-1564.272632961 -gdb_101315,OCC(O)C1NC1C=O,3.24185,0.86178,0.74995,3.7867,70.09,-0.2475,-0.0264,0.2211,1492.7897,0.145852,-476.188368,-476.178765,-476.177821,-476.223983,34.289,-1678.2433275771,-1688.214445587,-1698.2903576,-1557.202489058 -gdb_101316,OCC(O)C1OC1C=O,2.82373,0.98497,0.92481,1.0461,66.14,-0.2591,-0.0453,0.2138,1319.8572,0.133089,-496.067705,-496.058242,-496.057298,-496.103004,33.378,-1614.7971476051,-1623.967564131,-1633.450480139,-1500.295580375 -gdb_101317,CC(CO)C1CC1CO,2.5363,0.87678,0.71824,1.8732,82.81,-0.2584,0.0752,0.3336,1636.0484,0.203605,-425.401469,-425.390458,-425.389514,-425.438145,39.653,-2096.5609072651,-2110.0925113411,-2123.133403379,-1943.322581956 -gdb_101318,CC(CO)C1NC1CO,2.68614,0.85228,0.72447,3.2207,78.67,-0.2497,0.0644,0.3141,1618.9588,0.193091,-441.447535,-441.436904,-441.435959,-441.484155,38.34,-1976.8635655151,-1989.744442758,-2002.191711282,-1829.967473669 -gdb_101319,CC(CO)C1OC1CO,2.79455,0.83717,0.72224,2.2565,75.04,-0.2613,0.0618,0.3231,1610.7712,0.180144,-461.329463,-461.318856,-461.317912,-461.366179,37.736,-1915.0432613621,-1927.0506460771,-1938.905546105,-1774.9449745131 -gdb_101320,CC(CO)N1CC1CO,2.41787,1.05112,1.00578,3.5046,79.15,-0.2337,0.0614,0.295,1351.6613,0.193012,-441.442282,-441.43209,-441.431146,-441.477441,37.798,-1973.567260738,-1986.723614432,-1999.171510465,-1825.754378243 -gdb_101321,CCC(C)C1CC1CC,2.4848,0.88335,0.75295,0.0758,96.93,-0.2618,0.0817,0.3435,1715.4764,0.250545,-353.558996,-353.547602,-353.546658,-353.596031,42.192,-2468.076983206,-2484.9237173291,-2500.336593387,-2288.834057428 -gdb_101322,CCC(C)C1CC1CO,3.01555,0.76273,0.71069,1.3035,89.95,-0.2572,0.078,0.3352,1752.5716,0.227038,-389.479423,-389.468178,-389.467234,-389.516329,40.917,-2281.8109767001,-2296.9734766671,-2311.200360715,-2115.6020403611 -gdb_101323,CCC(C)C1CC1OC,2.52466,0.92916,0.80464,1.0161,90.18,-0.235,0.0784,0.3135,1604.6115,0.226701,-389.472627,-389.461546,-389.460602,-389.509141,40.463,-2277.5464255361,-2292.8118369791,-2307.038721027,-2111.0915056691 -gdb_101324,CCC(C)C1NC1CO,2.9504,0.77699,0.74035,2.2067,86.05,-0.246,0.0721,0.3181,1703.0832,0.216481,-405.526388,-405.515511,-405.514566,-405.563129,39.603,-2162.677765541,-2177.1820085671,-2190.815269101,-2002.7426641841 -gdb_101325,CCC(C)C1OC1CC,2.58248,0.87495,0.76723,1.7019,89.56,-0.2554,0.0726,0.328,1674.8847,0.226669,-389.487836,-389.47667,-389.475726,-389.524685,40.533,-2287.0902099171,-2302.3022830951,-2316.529167143,-2120.845505565 -gdb_101326,CCC(C)C1OC1CO,2.96085,0.78084,0.7473,2.0865,82.42,-0.261,0.0751,0.3362,1681.4346,0.203465,-425.408829,-425.397959,-425.397015,-425.445665,39.031,-2101.1793735051,-2114.7994563501,-2127.8403483881,-1948.0414496361 -gdb_101327,CCC(C)N1CC1CO,2.24876,1.11838,0.98609,2.1979,86.61,-0.215,0.064,0.279,1399.1877,0.215376,-405.514946,-405.504053,-405.503108,-405.551013,39.961,-2155.497807563,-2169.9920104451,-2183.625270979,-1995.13976514 -gdb_101328,CCC(O)C1CC1CC,3.17936,0.78054,0.70982,1.3998,90.06,-0.2551,0.0749,0.33,1764.9711,0.227025,-389.487222,-389.47602,-389.475076,-389.524028,40.985,-2286.704919391,-2301.894402245,-2316.121286293,-2120.433232152 -gdb_101329,CCC(O)C1CC1CO,3.27783,0.78542,0.70783,0.9496,82.9,-0.2537,0.0723,0.3259,1692.9545,0.20363,-425.407024,-425.396042,-425.395098,-425.443647,39.691,-2100.04671976,-2113.5965215971,-2126.637413635,-1946.775136474 -gdb_101330,CCC(O)C1CC1OC,2.62698,0.98993,0.82034,1.9327,83.1,-0.2387,0.0688,0.3075,1520.0237,0.203453,-425.40209,-425.391411,-425.390467,-425.437828,39.143,-2096.9505903541,-2110.690527418,-2123.731419456,-1943.1236616031 -gdb_101331,CCC(O)C1CN1CC,3.34959,0.80653,0.72807,1.2976,87.21,-0.2246,0.07,0.2946,1703.0061,0.215204,-405.521519,-405.510536,-405.509592,-405.557937,40.009,-2159.6224242201,-2174.060151292,-2187.694039335,-1999.484637456 -gdb_101332,CCC(O)C1NC1CC,3.18572,0.77222,0.72276,2.2293,86.75,-0.2429,0.0712,0.3141,1744.6714,0.215684,-405.53038,-405.519247,-405.518303,-405.567582,40.141,-2165.182781469,-2179.526382191,-2193.160270234,-2005.536961761 -gdb_101333,CCC(O)C1NC1CO,3.21941,0.77884,0.73093,3.2327,79.12,-0.2478,0.0659,0.3136,1663.3442,0.192757,-441.451843,-441.441119,-441.440175,-441.488784,38.52,-1979.566874287,-1992.389393193,-2004.837289226,-1832.87221283 -gdb_101334,CCC(O)C1OC1CC,3.07302,0.7751,0.74994,1.0204,83.02,-0.2561,0.0675,0.3236,1707.7382,0.202921,-425.413273,-425.402257,-425.401313,-425.450329,39.391,-2103.9680235011,-2117.496490032,-2130.53738207,-1950.968151612 -gdb_101335,CCC(O)C1OC1CO,3.15196,0.77327,0.7454,2.2339,75.51,-0.2619,0.0608,0.3227,1644.028,0.179796,-461.33343,-461.322761,-461.321817,-461.370243,37.896,-1917.5325895651,-1929.5010687221,-1941.3559687501,-1777.495171089 -gdb_101336,CCC1CC1C(C)CO,3.0262,0.76614,0.71346,1.2717,89.89,-0.2609,0.0785,0.3394,1751.4416,0.227156,-389.482155,-389.470954,-389.47001,-389.518867,40.897,-2283.525331288,-2298.7154416511,-2312.942325699,-2117.1946582031 -gdb_101337,CCC1CC1C(C)OC,2.44489,1.02228,0.81114,1.213,90.29,-0.2454,0.081,0.3264,1569.9889,0.226759,-389.475495,-389.464293,-389.463349,-389.512569,40.446,-2279.3461213481,-2294.5356042021,-2308.76248825,-2113.2426065211 -gdb_101338,CCC1CC1C(O)CO,3.29919,0.77976,0.70468,2.585,82.74,-0.2519,0.064,0.3159,1701.6241,0.204353,-425.411084,-425.400447,-425.399503,-425.447351,39.038,-2102.5944063001,-2116.3606987421,-2129.40159078,-1949.0994298101 -gdb_101339,CCC1CN1C(C)CO,2.8274,0.97362,0.81498,2.8708,86.71,-0.2348,0.0791,0.314,1521.6528,0.215935,-405.520392,-405.509782,-405.508838,-405.556072,39.411,-2158.9152215771,-2173.587009506,-2187.220897549,-1998.314333171 -gdb_101340,CCC1NC1C(C)OC,2.42509,1.00612,0.87561,1.2969,86.7,-0.2435,0.0722,0.3156,1514.2159,0.215524,-405.514995,-405.503953,-405.503008,-405.551894,39.586,-2155.528555504,-2169.9292595451,-2183.562520079,-1995.692600569 -gdb_101341,CCC1NC1C(O)CO,3.35684,0.77071,0.71344,3.5178,79.47,-0.2468,0.0588,0.3056,1684.5114,0.192986,-441.453267,-441.442729,-441.441784,-441.489835,38.185,-1980.460447103,-1993.399682683,-2005.846951207,-1833.5317247891 -gdb_101342,CCC1OC1C(C)CO,3.02413,0.77757,0.747,0.8692,82.83,-0.2583,0.0747,0.333,1686.7109,0.203063,-425.410259,-425.399214,-425.39827,-425.447272,39.329,-2102.0767113751,-2115.586980145,-2128.627872183,-1949.049856599 -gdb_101343,CCC1OC1C(C)OC,2.43049,1.03633,0.8967,1.7631,82.8,-0.2523,0.0775,0.3298,1471.3938,0.202784,-425.398651,-425.387734,-425.38679,-425.435372,38.825,-2094.792586903,-2108.3831768251,-2121.424068863,-1941.582499499 -gdb_101344,CCC1OC1C(O)CO,2.47414,1.05198,0.89927,1.8671,75.02,-0.2537,0.0644,0.3181,1407.0965,0.180623,-461.336107,-461.325925,-461.324981,-461.371711,37.209,-1919.2124311581,-1931.4865071981,-1943.341407226,-1778.4163543011 -gdb_101345,CCN1CC1C(C)CO,3.19591,0.79025,0.73063,1.5863,86.96,-0.2217,0.0738,0.2954,1690.4197,0.215238,-405.516073,-405.50503,-405.504086,-405.55259,39.993,-2156.205010206,-2170.605086738,-2184.238974781,-1996.129346833 -gdb_101346,CCN1CC1C(C)OC,2.50818,1.04795,0.84211,1.946,87.2,-0.2148,0.0773,0.2921,1513.4181,0.214972,-405.509508,-405.498523,-405.497579,-405.546138,39.516,-2152.085413621,-2166.521885675,-2180.155773718,-1992.080658765 -gdb_101347,CCN1CC1C(O)CO,3.46254,0.80514,0.72436,1.3653,79.93,-0.2322,0.0575,0.2898,1639.6268,0.192524,-441.444647,-441.434245,-441.433301,-441.480442,38.067,-1975.051319523,-1988.075896327,-2000.52379236,-1827.637532752 -gdb_101348,COC(C)C1CC1CO,2.49302,1.01532,0.80577,2.3627,82.84,-0.2492,0.0762,0.3254,1513.4253,0.203663,-425.397181,-425.386298,-425.385353,-425.433872,39.063,-2093.8701486731,-2107.4820739011,-2120.52233843,-1940.641235999 -gdb_101349,COC(C)C1CC1OC,2.96284,0.87592,0.81239,1.1823,83.77,-0.2414,0.0905,0.3319,1576.1715,0.202643,-425.390462,-425.37953,-425.378586,-425.427227,38.857,-2089.6539157021,-2103.235092989,-2116.275985027,-1936.4714386941 -gdb_101350,COC(C)C1NC1CO,2.44527,1.02804,0.89349,2.8004,79.06,-0.2455,0.0657,0.3112,1433.8504,0.192668,-441.437181,-441.426586,-441.425642,-441.473551,37.948,-1970.3663373291,-1983.269804896,-1995.717700929,-1823.313368233 -gdb_101351,COC(C)C1OC1CO,2.51763,1.0539,0.81765,2.9584,75.97,-0.2548,0.0746,0.3294,1461.5002,0.179408,-461.321216,-461.310511,-461.309567,-461.358299,37.442,-1909.8681946391,-1921.8140834721,-1933.6689835001,-1770.0002035931 -gdb_101352,COC1CC1C(C)CO,2.57979,0.93587,0.80552,1.4879,83.09,-0.2372,0.076,0.3132,1539.2735,0.203239,-425.394831,-425.383951,-425.383007,-425.431114,39.229,-2092.3955025231,-2106.0093102781,-2119.050202316,-1938.9105661771 -gdb_101353,COC1CC1C(O)CO,2.69293,0.99308,0.81679,3.0014,75.87,-0.2457,0.0578,0.3036,1457.879,0.180729,-461.325587,-461.315487,-461.314543,-461.360733,37.201,-1912.6110364781,-1924.9365682561,-1936.791468284,-1771.5275604991 -gdb_101354,OCC(O)C1CC1CO,3.38926,0.78418,0.70348,1.8993,75.62,-0.2542,0.0608,0.315,1629.2876,0.180946,-461.330618,-461.320214,-461.319269,-461.366651,37.745,-1915.7680342571,-1927.9028032991,-1939.757075818,-1775.241158761 -gdb_101355,OCC(O)C1NC1CO,3.40227,0.77776,0.72047,3.3036,71.91,-0.2514,0.0519,0.3033,1603.0832,0.16991,-477.374532,-477.364321,-477.363377,-477.411365,36.638,-1794.720293139,-1806.086991165,-1817.348895188,-1661.07279881 -gdb_101356,OCC(O)C1OC1CO,3.3368,0.76794,0.73488,2.3778,68.37,-0.2639,0.0449,0.3089,1588.1498,0.15703,-497.255206,-497.245126,-497.244181,-497.29136,35.969,-1732.1130927001,-1742.673441661,-1753.34172217,-1604.777083893 -gdb_101357,CC(CO)C1CC2CC12,3.03764,1.02536,0.8595,1.5263,85.25,-0.2501,0.0798,0.3299,1425.233,0.20548,-388.257459,-388.247834,-388.24689,-388.292024,36.553,-2142.869188938,-2157.271147997,-2170.312040035,-1988.562215802 -gdb_101358,CC(CO)C1CC2CN12,3.05499,1.072,0.88777,0.3764,81.56,-0.2289,0.0779,0.3068,1370.5831,0.193934,-404.29613,-404.286642,-404.285697,-404.330532,35.702,-2018.5314181331,-2032.130165672,-2044.577434196,-1870.499534997 -gdb_101359,CC(CO)C1CC2NC12,3.05211,1.037,0.86998,2.4765,81.72,-0.2292,0.0776,0.3068,1393.8734,0.194307,-404.297385,-404.288002,-404.287057,-404.331711,35.661,-2019.3189419281,-2032.983577912,-2045.430846436,-1871.239368108 -gdb_101360,CC(CO)C1CC2OC12,3.09619,1.03908,0.87377,1.8031,77.82,-0.2549,0.074,0.3288,1371.3973,0.18141,-424.181444,-424.172137,-424.171193,-424.215772,34.945,-1958.8358594541,-1971.6596333781,-1983.514533406,-1817.495104785 -gdb_101361,CC(CO)C1CN2CC12,3.15103,1.00754,0.85388,1.9542,81.38,-0.2309,0.0723,0.3031,1410.7988,0.193976,-404.294602,-404.285114,-404.28417,-404.329127,35.572,-2017.5725843811,-2031.1713319201,-2043.619227953,-1869.6178848521 -gdb_101362,CC(CO)C1OC2CC12,3.20902,1.03373,0.87997,2.7384,78.21,-0.2335,0.0721,0.3056,1370.6894,0.181132,-424.175694,-424.16627,-424.165325,-424.210239,35.167,-1955.2276827041,-1967.978038075,-1979.832310594,-1814.023097488 -gdb_101363,CCC(C)C1CC2CC12,3.15501,0.97284,0.85492,0.252,92.34,-0.2481,0.0841,0.3322,1502.8269,0.228772,-352.335822,-352.325947,-352.325003,-352.370708,37.865,-2328.3759095541,-2344.3987243601,-2358.625608408,-2161.155428707 -gdb_101364,CCC(C)C1CC2OC12,3.18358,0.9936,0.87432,1.7316,85.19,-0.2492,0.0774,0.3266,1442.9564,0.204555,-388.25918,-388.249535,-388.248591,-388.293932,36.355,-2143.9491319271,-2158.3385408061,-2171.379432844,-1989.7595029741 -gdb_101365,CCC(C)C1OC2CC12,3.18083,1.01203,0.89126,1.5041,85.33,-0.2321,0.0772,0.3093,1432.6826,0.204728,-388.2551,-388.245497,-388.244553,-388.28973,36.386,-2141.3888952071,-2155.8046594641,-2168.845551502,-1987.1227101561 -gdb_101366,CCC(O)C1CC2CC12,3.35167,0.96959,0.86199,1.5697,85.39,-0.2448,0.0707,0.3155,1458.2689,0.205374,-388.262232,-388.252652,-388.251708,-388.296717,36.595,-2145.864289395,-2160.294486359,-2173.335378397,-1991.507115539 -gdb_101367,CCC(O)C1CC2CN12,3.52028,0.98894,0.98113,0.1453,81.59,-0.2288,0.0688,0.2976,1359.5299,0.194042,-404.298865,-404.28948,-404.288536,-404.333234,35.61,-2020.247655248,-2033.9110362141,-2046.358932247,-1872.195064315 -gdb_101368,CCC(O)C1CC2NC12,3.35125,0.98593,0.87964,2.4899,82.21,-0.2251,0.0706,0.2957,1421.236,0.193944,-404.301652,-404.292213,-404.291269,-404.33604,35.836,-2021.9965228311,-2035.626018311,-2048.073914344,-1873.9558545691 -gdb_101369,CCC(O)C1CC2OC12,3.3862,0.9915,0.88415,3.0441,78.24,-0.2506,0.0659,0.3165,1396.4136,0.181063,-424.185708,-424.176345,-424.175401,-424.22011,35.109,-1961.51155783,-1974.3001912501,-1986.155091278,-1820.217238827 -gdb_101370,CCC(O)C1CN2CC12,3.45969,0.95789,0.85655,1.657,81.47,-0.2291,0.0623,0.2914,1442.6771,0.193834,-404.29918,-404.289734,-404.28879,-404.333669,35.624,-2020.445320583,-2034.0704235,-2046.518319533,-1872.46803073 -gdb_101371,CCC(O)C1OC2CC12,3.36492,1.00646,0.89908,1.1591,78.35,-0.2366,0.0639,0.3005,1388.3543,0.181099,-424.180337,-424.170982,-424.170038,-424.214729,35.177,-1958.1412069911,-1970.934860483,-1982.789760511,-1816.840612898 -gdb_101372,COC(C)C1CC2CC12,2.71477,1.2323,1.00106,1.1293,85.65,-0.2392,0.0825,0.3217,1308.2794,0.204973,-388.251303,-388.241645,-388.2407,-388.286182,36.178,-2139.0062435341,-2153.387494796,-2166.427759325,-1984.896308224 -gdb_101373,COC(C)C1CC2CN12,3.23361,1.07439,0.92654,1.701,82.18,-0.2302,0.0813,0.3115,1357.7312,0.193214,-404.289919,-404.28033,-404.279386,-404.32478,35.44,-2014.6339597341,-2028.169328864,-2040.617224897,-1866.890103229 -gdb_101374,COC(C)C1CC2NC12,3.14772,1.06448,0.92504,1.4012,82.59,-0.226,0.0814,0.3074,1366.3448,0.193423,-404.291923,-404.282364,-404.281419,-404.326737,35.512,-2015.8914877701,-2029.44568217,-2041.892950694,-1868.1181383421 -gdb_101375,COC(C)C1CC2OC12,3.17327,1.07068,0.93027,0.8898,78.65,-0.2485,0.0787,0.3272,1341.8736,0.180572,-424.176063,-424.166595,-424.165651,-424.210845,34.768,-1955.4592335251,-1968.1819785,-1980.036878528,-1814.403367942 -gdb_101376,COC(C)C1OC2CC12,2.81853,1.28653,1.02464,1.9086,78.69,-0.2292,0.08,0.3092,1247.7221,0.180725,-424.168028,-424.158662,-424.157718,-424.202565,34.675,-1950.41719871,-1963.203949603,-1975.058849631,-1809.207593422 -gdb_101377,OCC(O)C1CC2CC12,3.51444,0.96522,0.85856,2.6906,78.04,-0.2498,0.06,0.3098,1397.9748,0.182656,-424.185603,-424.176579,-424.175635,-424.219585,34.644,-1961.4456693851,-1974.447028356,-1986.301928384,-1819.887796602 -gdb_101378,OCC(O)C1CC2CN12,3.64424,0.99755,0.88105,2.5776,74.35,-0.244,0.0612,0.3052,1346.2725,0.171085,-440.224914,-440.215967,-440.215023,-440.258818,33.908,-1837.5095043401,-1849.670001251,-1860.931905274,-1702.2800598221 -gdb_101379,OCC(O)C1CC2NC12,3.52077,0.98143,0.87549,3.9622,74.9,-0.2326,0.06,0.2926,1361.5435,0.171159,-440.224908,-440.216019,-440.215075,-440.258801,33.898,-1837.5057392861,-1849.7026317191,-1860.964535742,-1702.269392169 -gdb_101380,OCC(O)C1CC2OC12,2.5998,1.25081,0.9639,1.7849,70.65,-0.2508,0.0553,0.3061,1239.0671,0.157854,-460.105209,-460.096129,-460.095184,-460.139443,33.774,-1774.6644779901,-1785.85296346,-1796.521243969,-1646.3796755751 -gdb_101381,OCC(O)C1CN2CC12,2.63561,1.21643,0.93848,1.6306,73.88,-0.2278,0.0513,0.2792,1275.4321,0.170572,-440.218782,-440.209603,-440.208659,-440.253094,34.327,-1833.661619152,-1845.676533975,-1856.938437998,-1698.688198306 -gdb_101382,OCC(O)C1OC2CC12,3.65701,0.99218,0.88982,1.4855,71.13,-0.2394,0.0547,0.2941,1333.7605,0.158417,-460.103453,-460.094669,-460.093725,-460.137371,33.195,-1773.5625721861,-1784.93680032,-1795.605708338,-1645.079476927 -gdb_101383,CC(CO)C1CC=CC1,3.40514,0.93591,0.77061,1.2967,86.65,-0.2351,0.0299,0.265,1513.9917,0.205789,-388.301658,-388.291901,-388.290957,-388.336377,36.723,-2170.604459229,-2184.9235871,-2197.964479138,-2016.394122479 -gdb_101384,CC(CO)C1CN=CO1,3.38706,1.00769,0.83315,2.2422,75.15,-0.2472,0.0244,0.2715,1385.4509,0.170996,-440.296974,-440.287562,-440.286618,-440.331863,33.935,-1882.7278028801,-1894.596508106,-1905.858412129,-1748.116454727 -gdb_101385,CCC(C)C1CC=CC1,3.27749,0.93804,0.76914,0.1222,93.8,-0.2335,0.0314,0.2649,1578.2602,0.229326,-352.379422,-352.36947,-352.368526,-352.414393,37.924,-2355.735301954,-2371.7097985671,-2385.936682615,-2188.5681593721 -gdb_101386,CCC(C)C1CN=CO1,3.3297,0.99542,0.82361,1.9107,82.21,-0.2446,0.0265,0.271,1454.0897,0.194566,-404.374997,-404.365405,-404.364461,-404.410049,35.125,-2068.0211704361,-2081.5546570391,-2094.002553072,-1920.3971681501 -gdb_101387,CCC(O)C1CC=CC1,3.47957,0.9381,0.77865,1.3592,86.75,-0.2358,0.0296,0.2654,1527.2827,0.20558,-388.308194,-388.298406,-388.297462,-388.343154,36.792,-2174.7058580531,-2189.005533145,-2202.046425183,-2020.646750972 -gdb_101388,CCC(O)C1CN=CO1,3.9986,0.96626,0.92476,2.0562,75.02,-0.252,0.0199,0.2719,1353.6309,0.171158,-440.303784,-440.294578,-440.293634,-440.338296,33.654,-1887.0011391701,-1898.99911125,-1910.261015273,-1752.1532201241 -gdb_101389,COC(C)C1CC=CC1,2.85903,1.07725,0.95534,1.2398,87.04,-0.2285,0.0369,0.2654,1377.7398,0.205318,-388.297966,-388.288165,-388.287221,-388.333078,36.308,-2168.287696001,-2182.579213476,-2195.620105514,-2014.3239702881 -gdb_101390,COC(C)C1CN=CO1,3.22433,1.09796,0.89031,2.1741,75.48,-0.2467,0.0248,0.2714,1336.8612,0.170462,-440.291767,-440.282342,-440.281398,-440.326856,33.569,-1879.4603635171,-1891.3209111261,-1902.582815149,-1744.9745171641 -gdb_101391,OCC(O)C1CC=CC1,3.64982,0.93343,0.77743,2.3299,79.36,-0.2426,0.0231,0.2657,1464.5729,0.182928,-424.23161,-424.222412,-424.221467,-424.265985,34.799,-1990.315475948,-2003.2076483531,-2015.061920872,-1849.004214202 -gdb_101392,OCC(O)C1CN=CO1,4.11123,0.9644,0.92907,1.1655,67.62,-0.2593,0.0113,0.2706,1289.1199,0.148323,-476.226062,-476.217384,-476.21644,-476.260058,31.776,-1701.8966518231,-1712.448215658,-1722.524127671,-1579.839876233 -gdb_101393,CC(CO)C1CCC1=O,2.63411,1.09486,0.81652,1.902,79.5,-0.2384,-0.02,0.2184,1422.9053,0.18049,-424.234691,-424.224653,-424.223708,-424.270047,36.466,-1992.2488311771,-2004.613896022,-2016.468168541,-1851.55315576 -gdb_101394,CC(CO)C1CNC1=O,2.59446,1.12032,0.83174,3.713,75.83,-0.2473,0.0314,0.2787,1380.8309,0.170217,-440.305106,-440.295254,-440.294309,-440.340202,35.566,-1887.8307060681,-1899.423307334,-1910.684583848,-1753.349252278 -gdb_101395,CC(CO)C1COC1=N,2.65172,1.1,0.82594,2.1762,76.19,-0.2625,0.0235,0.286,1388.6985,0.170262,-440.280987,-440.271353,-440.270408,-440.315843,35.039,-1872.6958164971,-1884.425214725,-1895.686491239,-1738.063760547 -gdb_101396,CC(CO)C1COC1=O,2.68137,1.10814,0.83304,3.1484,71.36,-0.2681,0.0081,0.2762,1362.7903,0.158183,-460.185258,-460.175737,-460.174793,-460.220083,34.017,-1824.8959459311,-1835.8076999321,-1846.4766079501,-1696.982001335 -gdb_101397,CC(CO)C1NCC1=O,3.15698,0.95158,0.86018,2.7334,75.73,-0.2439,-0.0279,0.216,1399.7042,0.169208,-440.271542,-440.261658,-440.260714,-440.306912,35.661,-1866.7689939921,-1878.34151497,-1889.603418993,-1732.459477668 -gdb_101398,CC(CO)C1OCC1=O,3.21562,0.96759,0.88473,2.242,72.28,-0.2573,-0.0324,0.225,1360.6772,0.156435,-460.152049,-460.14226,-460.141316,-460.187347,34.731,-1804.0569995501,-1814.800581139,-1825.469489157,-1676.439866711 -gdb_101399,CC(CO)N1CCC1=O,2.43686,1.42176,1.02762,4.5775,77,-0.2492,0.0231,0.2723,1212.0963,0.171257,-440.31343,-440.304307,-440.303363,-440.347608,33.805,-1893.054090984,-1905.104146311,-1916.366050334,-1757.996583932 -gdb_101400,CCC(C)C1CCC1=O,2.83241,1.0045,0.79243,2.6285,86.76,-0.2359,-0.0171,0.2188,1517.9447,0.203967,-388.312684,-388.302473,-388.301529,-388.348269,37.653,-2177.5233734631,-2191.5576122481,-2204.598504286,-2023.8564595071 -gdb_101401,CCC(C)C1CNC1=O,2.91654,1.01411,0.80416,3.4942,83.21,-0.2438,0.0365,0.2803,1477.0113,0.193589,-404.382688,-404.372615,-404.371671,-404.417986,36.797,-2072.847342155,-2086.0789969291,-2098.526892962,-1925.3777070831 -gdb_101402,CCC(C)C1COC1=N,2.95429,1.0083,0.80342,2.4855,83.6,-0.2613,0.0284,0.2897,1481.0606,0.193696,-404.358653,-404.348827,-404.347883,-404.393646,36.229,-2057.7651633401,-2071.1518128371,-2083.59970887,-1910.1041380231 -gdb_101403,CCC(C)C1COC1=O,2.99081,1.00426,0.80307,4.0451,78.51,-0.2691,0.0109,0.28,1461.5159,0.181691,-424.263545,-424.253857,-424.252912,-424.298521,35.207,-2010.3549758631,-2022.9396688581,-2034.793941377,-1869.4208470261 -gdb_101404,CCC(C)C1NCC1=O,2.84094,1.02565,0.80724,2.4488,83.59,-0.2414,-0.0243,0.2172,1480.6483,0.192738,-404.3513,-404.341244,-404.3403,-404.386641,36.874,-2053.151089663,-2066.3934120901,-2078.841308123,-1905.7084374781 -gdb_101405,CCC(C)C1OCC1=O,2.84201,1.04619,0.82407,1.0585,79.89,-0.2546,-0.0314,0.2232,1443.905,0.180018,-424.231808,-424.221835,-424.22089,-424.267195,35.992,-1990.4397227301,-2002.8455756601,-2014.699848179,-1849.7635000921 -gdb_101406,CCC(C)N1CCC1=O,2.10549,1.22465,1.15479,3.4146,83.45,-0.2376,0.0372,0.2748,1285.7639,0.193315,-404.383736,-404.373589,-404.372645,-404.420112,36.455,-2073.504971587,-2086.690190695,-2099.138086728,-1926.7117912171 -gdb_101407,CCC(O)C1CCC1=O,3.05204,1.03908,0.93495,2.276,79.21,-0.2447,-0.0244,0.2203,1370.5588,0.180802,-424.241479,-424.231686,-424.230742,-424.276545,36.088,-1996.5083622691,-2009.0271668191,-2020.882066847,-1855.630709242 -gdb_101408,CCC(O)C1CNC1=O,3.00894,1.08004,0.95507,2.496,75.69,-0.2513,0.0256,0.2768,1321.078,0.170531,-440.311702,-440.302104,-440.30116,-440.346447,35.14,-1891.9697554321,-1903.721743984,-1914.983648007,-1757.268045983 -gdb_101409,CCC(O)C1COC1=N,3.05246,1.06295,0.94424,1.676,76.09,-0.2679,0.0201,0.288,1331.4274,0.170425,-440.287892,-440.278427,-440.277483,-440.322568,34.728,-1877.0287661421,-1888.8642133911,-1900.126117414,-1742.283758572 -gdb_101410,CCC(O)C1COC1=O,3.05025,1.07464,0.94828,3.2014,71.16,-0.2757,0.0039,0.2796,1308.4136,0.158341,-460.191849,-460.182523,-460.181579,-460.226462,33.763,-1829.0318577501,-1840.065976006,-1850.734884024,-1700.9848812461 -gdb_101411,CCC(O)C1NCC1=O,2.97808,1.0231,0.8121,3.731,76.85,-0.2398,-0.0251,0.2147,1439.1453,0.168783,-440.274737,-440.264757,-440.263813,-440.310339,35.87,-1868.7738852471,-1880.286165361,-1891.548069384,-1734.609951011 -gdb_101412,CCC(O)C1OCC1=O,2.51795,1.14279,0.97364,1.52,72.07,-0.2579,-0.0387,0.2191,1295.0234,0.156714,-460.156846,-460.14725,-460.146306,-460.191979,34.478,-1807.0671602231,-1817.9318510491,-1828.600759067,-1679.346488399 -gdb_101413,CCN(C)C1CNC1=O,3.03773,1.03176,0.92982,2.8607,80.21,-0.2034,0.0325,0.2359,1370.0701,0.181946,-420.411252,-420.401254,-420.400309,-420.446754,35.967,-1942.167337887,-1954.556875583,-1966.411148102,-1801.203088618 -gdb_101414,CCN(C)C1COC1=N,3.10251,1.01992,0.9266,1.857,80.43,-0.2164,0.0228,0.2392,1374.5861,0.181997,-420.387334,-420.377554,-420.37661,-420.42261,35.43,-1927.1585776251,-1939.684912283,-1951.539812311,-1786.0525113221 -gdb_101415,CCN(C)C1COC1=O,3.14317,1.01389,0.92544,3.5169,75.55,-0.2206,0.0059,0.2264,1358.7734,0.169971,-440.291838,-440.282198,-440.281254,-440.327076,34.431,-1879.504916656,-1891.23054983,-1902.492453853,-1745.112569144 -gdb_101416,COC(C)C1CCC1=O,2.84139,1.07843,0.83628,1.9777,80.29,-0.2414,-0.0204,0.2209,1418.1593,0.179878,-424.229552,-424.219505,-424.218561,-424.265204,36.084,-1989.0240624261,-2001.3834796901,-2013.238379718,-1848.514129673 -gdb_101417,COC(C)C1CNC1=O,2.93762,1.08881,0.84983,3.0005,76.71,-0.2492,0.0346,0.2838,1376.9945,0.169506,-440.300057,-440.290146,-440.289202,-440.335388,35.239,-1884.6624131271,-1896.217991362,-1907.479895385,-1750.3284239521 -gdb_101418,COC(C)C1COC1=N,2.96855,1.08501,0.8505,2.1156,77.06,-0.2603,0.0263,0.2866,1379.7136,0.169573,-440.275996,-440.26631,-440.265366,-440.31108,34.705,-1869.5639190781,-1881.2606868381,-1892.522590861,-1735.07493518 -gdb_101419,COC(C)C1COC1=O,3.00888,1.07833,0.84854,3.6792,72.08,-0.2665,0.0083,0.2748,1361.8915,0.157565,-460.180404,-460.17086,-460.169916,-460.215473,33.675,-1821.8500172451,-1832.747338539,-1843.416246557,-1694.0891848451 -gdb_101420,COC(C)C1NCC1=O,2.3306,1.29589,1.0436,2.2606,76.38,-0.2359,-0.0181,0.2178,1253.7446,0.168496,-440.265325,-440.255363,-440.254419,-440.301016,35.335,-1862.8677705391,-1874.3913458151,-1885.653249838,-1728.7596846041 -gdb_101421,COC(C)C1OCC1=O,2.35243,1.31795,1.06402,1.8047,72.73,-0.2513,-0.0245,0.2268,1221.8215,0.156019,-460.146646,-460.136909,-460.135965,-460.181907,34.298,-1800.6665684231,-1811.44278048,-1822.111688498,-1673.0262177511 -gdb_101422,OCC(O)C1CCC1=O,3.15764,1.03161,0.93686,3.3331,71.82,-0.2555,-0.0335,0.222,1310.3757,0.158001,-460.164071,-460.154817,-460.153873,-460.198664,34.143,-1811.6009127481,-1822.680211652,-1833.34911967,-1683.5413860641 -gdb_101423,OCC(O)C1CNC1=O,3.09876,1.07304,0.9586,3.7694,68.34,-0.258,0.0168,0.2748,1260.818,0.14764,-476.233984,-476.224886,-476.223942,-476.268355,33.255,-1706.8677781211,-1717.1557881761,-1727.2317001891,-1585.046318406 -gdb_101424,OCC(O)C1COC1=N,3.14953,1.05412,0.94737,2.3938,68.79,-0.261,0.0114,0.2723,1271.307,0.147514,-476.210106,-476.201141,-476.200197,-476.244401,32.856,-1691.8841182191,-1702.255586971,-1712.331498984,-1570.01496782 -gdb_101425,OCC(O)C1COC1=O,3.1358,1.06597,0.95047,2.7669,63.92,-0.2703,-0.0055,0.2648,1249.5248,0.135374,-496.113373,-496.104512,-496.103567,-496.147641,31.976,-1643.4542286171,-1653.002405561,-1662.48469406,-1528.3056996081 -gdb_101426,OCC(O)C1NCC1=O,2.69092,1.05232,0.94998,0.7806,68.72,-0.2455,-0.0305,0.215,1296.9718,0.146437,-476.199311,-476.19009,-476.189146,-476.233983,33.597,-1685.1101585641,-1695.320985012,-1705.396897025,-1563.477579058 -gdb_101427,OCC(O)C1OCC1=O,2.68834,1.05789,0.98662,1.3157,65.04,-0.2614,-0.0396,0.2218,1261.3278,0.133629,-496.077253,-496.068129,-496.067185,-496.111899,32.732,-1620.7886035371,-1630.171745614,-1639.654661622,-1505.8772729301 -gdb_101428,CC(CO)C1CCC1C,2.57606,1.02979,0.82486,1.3856,88.8,-0.262,0.0758,0.3377,1507.0672,0.227981,-389.48276,-389.472142,-389.471198,-389.51818,39.831,-2283.904974233,-2299.4609223431,-2313.687806391,-2116.76355952 -gdb_101429,CC(CO)C1CCC1O,2.36356,1.16186,0.86325,0.5088,81.42,-0.2511,0.0684,0.3195,1406.8014,0.204847,-425.409218,-425.398951,-425.398007,-425.444407,38.447,-2101.4234745061,-2115.421945278,-2128.462837316,-1947.252043314 -gdb_101430,CC(CO)C1COC1C,2.61418,1.04378,0.8214,2.32,81.42,-0.2405,0.071,0.3115,1459.7864,0.204071,-425.406135,-425.395635,-425.394691,-425.441951,38.195,-2099.4888642591,-2113.3411254341,-2126.3820174721,-1945.71088121 -gdb_101431,CC(CO)C1OCC1C,2.57663,1.07136,0.83825,1.0373,81.63,-0.2416,0.067,0.3086,1447.9085,0.204267,-425.406582,-425.396125,-425.395181,-425.442425,38.099,-2099.7693607821,-2113.648604844,-2126.689496882,-1946.008320476 -gdb_101432,CC(CO)C1OCC1O,2.57167,1.13716,0.86462,3.5339,74.76,-0.2452,0.0544,0.2996,1368.8197,0.180545,-461.332268,-461.321943,-461.320999,-461.368109,37.01,-1916.8034241071,-1928.98776636,-1940.842666388,-1776.1560668831 -gdb_101433,CC1CCC1C(O)CO,2.8835,0.98293,0.82171,2.4725,81.56,-0.253,0.0582,0.3112,1477.0334,0.205196,-425.412581,-425.402512,-425.401568,-425.447612,37.94,-2103.5337872731,-2117.6565048271,-2130.697396865,-1949.2632096591 -gdb_101434,CC1COC1C(O)CO,2.81138,1.06271,0.85638,0.7436,74.68,-0.245,0.057,0.302,1395.9362,0.181043,-461.335783,-461.325629,-461.324685,-461.371626,36.549,-1919.0091182421,-1931.300764534,-1943.155664562,-1778.3630160361 -gdb_101435,CC1OCC1C(O)CO,2.88362,1.01162,0.82639,2.2376,74.44,-0.2484,0.0529,0.3013,1420.5343,0.181132,-461.335401,-461.32543,-461.324485,-461.370979,36.307,-1918.7694098041,-1931.175890243,-1943.030162762,-1777.957017713 -gdb_101436,CCC(C)C1CCC1C,2.64554,0.96714,0.82237,0.0512,95.96,-0.2755,0.0786,0.3541,1591.2484,0.251256,-353.560952,-353.550028,-353.549084,-353.596784,41.183,-2469.30439081,-2486.4460541631,-2501.858930221,-2289.3065717051 -gdb_101437,CCC(C)C1CCC1O,2.74398,0.9909,0.83311,1.3997,89.29,-0.2541,0.0718,0.3259,1528.6666,0.227814,-389.487268,-389.476619,-389.475675,-389.522943,39.888,-2286.733784805,-2302.2702801361,-2316.497164184,-2119.7523848871 -gdb_101438,CCC(C)C1COC1C,2.68568,0.98084,0.818,1.8272,88.49,-0.2392,0.0744,0.3135,1544.8513,0.22755,-389.484335,-389.473603,-389.472659,-389.520448,39.443,-2284.8933009081,-2300.3777129921,-2314.60459704,-2118.1867499321 -gdb_101439,CCC(C)C1OCC1C,2.60435,1.02425,0.85317,1.6105,89.11,-0.2396,0.0769,0.3165,1516.9117,0.227699,-389.485513,-389.474796,-389.473851,-389.521486,39.382,-2285.6325065101,-2301.1263312291,-2315.352587768,-2118.838104274 -gdb_101440,CCC(C)C1OCC1O,2.6089,1.07374,0.8683,2.4119,82.33,-0.2442,0.0597,0.3039,1445.7739,0.203892,-425.410554,-425.399978,-425.399034,-425.446679,38.287,-2102.2618265301,-2116.066397021,-2129.107289059,-1948.6777437621 -gdb_101441,CCC(O)C1CCC1C,2.78765,0.98526,0.82449,1.4067,88.96,-0.2541,0.0684,0.3226,1538.5593,0.227858,-389.489214,-389.478566,-389.477622,-389.524792,39.912,-2287.9549173191,-2303.492040159,-2317.718924207,-2120.912649028 -gdb_101442,CCC(O)C1CCC1O,2.64981,1.08807,0.86145,2.9484,81.66,-0.2415,0.0596,0.3011,1433.7047,0.204904,-425.418815,-425.408694,-425.40775,-425.454678,37.999,-2107.4456783791,-2121.5357654651,-2134.576657503,-1953.697188253 -gdb_101443,CCC(O)C1COC1C,2.79149,1.01276,0.82896,2.2268,81.7,-0.2411,0.0636,0.3047,1482.1009,0.203913,-425.412694,-425.402173,-425.401229,-425.448748,38.231,-2103.6046957901,-2117.443779276,-2130.484671314,-1949.9760598831 -gdb_101444,CCC(O)C1OCC1C,2.67636,1.05803,0.85705,1.1505,81.93,-0.24,0.0642,0.3042,1460.3748,0.203988,-425.41304,-425.402486,-425.401542,-425.4491,38.238,-2103.8218139041,-2117.640189593,-2130.681081631,-1950.196943051 -gdb_101445,CCC(O)C1OCC1O,2.76324,1.09566,0.87984,2.1407,74.68,-0.247,0.0485,0.2955,1384.4072,0.181092,-461.340824,-461.330932,-461.329988,-461.375923,36.338,-1922.1723911111,-1934.628444761,-1946.483344789,-1781.059422209 -gdb_101446,COC(C)C1CCC1C,2.13351,1.28051,1.06541,1.1394,89.1,-0.2479,0.0771,0.3251,1340.332,0.22752,-389.478334,-389.467682,-389.466738,-389.513919,39.458,-2281.1276193991,-2296.6622322031,-2310.889116251,-2114.0897436711 -gdb_101447,COC(C)C1CCC1O,2.21318,1.33711,1.07309,2.34,81.72,-0.2419,0.0704,0.3123,1275.291,0.204762,-425.408899,-425.398824,-425.39788,-425.443861,37.612,-2101.2232991351,-2115.3422516351,-2128.383143673,-1946.9094234001 -gdb_101448,COC(C)C1COC1C,2.31326,1.24108,1.00993,2.9112,81.95,-0.2331,0.0727,0.3058,1326.4056,0.203566,-425.40143,-425.390885,-425.389941,-425.43759,37.784,-2096.5364344141,-2110.3604576841,-2123.4013497221,-1942.9743144611 -gdb_101449,COC(C)C1OCC1C,2.19205,1.35212,1.05039,2.0165,82.02,-0.2346,0.0772,0.3118,1293.4509,0.203746,-425.400735,-425.390292,-425.389348,-425.436356,37.714,-2096.1003156591,-2109.988344847,-2123.029236885,-1942.199968355 -gdb_101450,COC(C)C1OCC1O,2.27191,1.40432,1.06681,2.0788,74.92,-0.245,0.0699,0.3149,1226.9735,0.181006,-461.331636,-461.321839,-461.320895,-461.366551,35.722,-1916.4068384191,-1928.922505424,-1940.777405452,-1775.178407861 -gdb_101451,OCC(O)C1CCC1O,2.28421,1.21698,0.9299,1.5287,74.67,-0.2449,0.0579,0.3029,1323.0391,0.18077,-461.33265,-461.322447,-461.321503,-461.367934,37.521,-1917.0431325451,-1929.304030896,-1941.158930924,-1776.046252808 -gdb_101452,OCC(O)C1OCC1O,2.93184,1.09561,0.87847,2.6041,67.57,-0.2515,0.0465,0.298,1321.6998,0.158022,-497.263729,-497.254219,-497.253275,-497.298472,34.746,-1737.4613519071,-1748.379380998,-1759.048289016,-1609.239927901 -gdb_101453,CC(CO)C1CCC=C1,3.41724,0.92629,0.76758,1.2884,87.75,-0.2355,0.027,0.2626,1530.6588,0.205849,-388.30116,-388.291338,-388.290394,-388.336145,36.758,-2170.291959747,-2184.570299533,-2197.611191571,-2016.248540391 -gdb_101454,CC(CO)C1COC=N1,3.43308,0.97473,0.80929,1.6994,75.38,-0.2497,0.0183,0.268,1411.1964,0.171204,-440.295277,-440.285922,-440.284977,-440.33007,33.87,-1881.6629201071,-1893.5673933461,-1904.8286698601,-1746.99133109 -gdb_101455,CC(CO)C1OCC=C1,3.71422,0.95753,0.90291,1.0206,80.32,-0.2322,0.0163,0.2485,1373.7333,0.18152,-424.224637,-424.214977,-424.214032,-424.259519,35.24,-1985.939855691,-1998.542118938,-2010.396391457,-1844.946741008 -gdb_101456,CCC(C)C1CCC=C1,3.22534,0.9374,0.77081,0.1778,94.96,-0.233,0.0296,0.2626,1587.1666,0.229354,-352.379166,-352.369132,-352.368188,-352.41443,37.979,-2355.57465965,-2371.4977005251,-2385.724584573,-2188.591377205 -gdb_101457,CCC(C)C1COC=N1,3.32812,0.98095,0.80939,1.4654,82.76,-0.2456,0.0234,0.269,1469.5127,0.19464,-404.37258,-404.362999,-404.362055,-404.407543,35.102,-2066.5044811831,-2080.0448703851,-2092.492766418,-1918.824630596 -gdb_101458,CCC(C)C1OCC=C1,3.11066,1.02065,0.83274,1.3682,88.21,-0.2288,0.0172,0.246,1475.1107,0.204936,-388.30245,-388.292527,-388.291583,-388.337949,36.548,-2171.1014463571,-2185.3164077341,-2198.357299772,-2017.380566627 -gdb_101459,CCC(O)C1CCC=C1,3.79092,0.90611,0.86029,1.5551,87.9,-0.2434,0.0157,0.2591,1486.7977,0.205952,-388.309326,-388.299582,-388.298637,-388.344313,36.615,-2175.416198241,-2189.743483729,-2202.783748258,-2021.374033903 -gdb_101460,CCC(O)C1COC=N1,4.01938,0.94985,0.9154,1.1135,75.55,-0.2529,0.0134,0.2663,1364.2059,0.171384,-440.303741,-440.294547,-440.293603,-440.338301,33.532,-1886.9741562831,-1898.9796584711,-1910.241562494,-1752.156357669 -gdb_101461,CCC(O)C1OCC=C1,3.33924,1.00973,0.83621,0.9811,80.99,-0.2287,0.0171,0.2458,1432.5012,0.181435,-424.230129,-424.220526,-424.219582,-424.264963,35.31,-1989.386135119,-2002.024166379,-2013.879066407,-1848.362900004 -gdb_101462,COC(C)C1CCC=C1,2.95207,1.07543,0.87578,0.9965,87.76,-0.2338,0.0262,0.26,1421.2626,0.205255,-388.297611,-388.287698,-388.286754,-388.333159,36.392,-2168.0649303061,-2182.2861667731,-2195.327058811,-2014.3747985171 -gdb_101463,COC(C)C1COC=N1,3.25384,1.07727,0.87025,1.3574,76.07,-0.2463,0.0216,0.2679,1354.9591,0.170634,-440.291218,-440.281801,-440.280857,-440.326258,33.514,-1879.1158610761,-1890.9814287571,-1902.24333278,-1744.599266782 -gdb_101464,COC(C)C1OCC=C1,2.69576,1.24253,1.06631,1.5483,80.7,-0.2278,0.0226,0.2505,1252.7233,0.180868,-424.217653,-424.207967,-424.207023,-424.252942,34.847,-1981.557332835,-1994.143280848,-2005.998180876,-1840.819614315 -gdb_101465,OCC(O)C1CCC=C1,3.87635,0.90957,0.86827,2.9051,80.29,-0.2488,0.0077,0.2565,1415.2146,0.183214,-424.232795,-424.223599,-424.222655,-424.267305,34.673,-1991.0590741131,-2003.952501536,-2015.807401564,-1849.832526082 -gdb_101466,OCC(O)C1COC=N1,4.14116,0.94486,0.91741,2.4419,68.08,-0.2536,0.0042,0.2577,1301.6947,0.148757,-476.226264,-476.217666,-476.216721,-476.260103,31.563,-1702.0234086411,-1712.625173196,-1722.7004577,-1579.868114138 -gdb_101467,OCC(O)C1OCC=C1,3.61624,1.00367,0.83723,0.9347,73.63,-0.2327,0.0189,0.2516,1369.0033,0.158497,-460.153089,-460.143902,-460.142958,-460.187568,33.615,-1804.7096089101,-1815.830950917,-1826.499858935,-1676.5785462 -gdb_101468,CC(CO)C1CCCC1,3.25412,0.8909,0.74017,1.3584,88.72,-0.2612,0.0787,0.3399,1609.5104,0.229721,-389.508528,-389.498254,-389.49731,-389.544268,38.311,-2300.0746261451,-2315.846437351,-2330.073321399,-2133.134014312 -gdb_101469,CC(CO)C1CCCO1,3.3136,0.94073,0.77566,1.3381,82.01,-0.2485,0.0803,0.3288,1523.8007,0.205827,-425.433871,-425.423739,-425.422795,-425.469784,36.717,-2116.8934538831,-2130.9766383701,-2144.017530408,-1963.176339207 -gdb_101470,CC(CO)C1CCOC1,3.3721,0.89776,0.74585,1.5332,81.64,-0.2394,0.0736,0.313,1551.1598,0.205677,-425.428109,-425.417967,-425.417023,-425.464007,36.689,-2113.2777470251,-2127.354656422,-2140.39554846,-1959.551219714 -gdb_101471,CC(CO)C1COCO1,3.3882,0.9552,0.79412,0.8907,74.54,-0.2535,0.0758,0.3292,1451.414,0.182064,-461.356114,-461.346357,-461.345412,-461.391481,34.965,-1931.7670037211,-1944.3077710861,-1956.1620436051,-1790.8222072311 -gdb_101472,CC(CO)C1OCCO1,3.73148,0.93958,0.86758,2.1628,74.95,-0.2523,0.0797,0.3319,1407.598,0.181943,-461.359879,-461.35006,-461.349116,-461.395353,34.974,-1934.1295751061,-1946.6314369131,-1958.486336941,-1793.2519220791 -gdb_101473,CCC(C)C1CCCC1,3.12818,0.89484,0.7399,0.0907,95.89,-0.2946,0.0816,0.3762,1673.8294,0.253154,-353.58626,-353.575753,-353.574809,-353.62245,39.538,-2485.185388582,-2502.5887231881,-2518.001599246,-2305.4122176991 -gdb_101474,CCC(C)C1CCCO1,3.52483,0.8789,0.84684,1.418,89.11,-0.2374,0.0814,0.3188,1554.9308,0.22915,-389.510765,-389.500419,-389.499475,-389.547192,37.947,-2301.4783637781,-2317.2049943361,-2331.431878384,-2134.9688506281 -gdb_101475,CCC(C)C1CCOC1,3.27891,0.89418,0.74388,1.6037,88.5,-0.2437,0.0787,0.3224,1618.1131,0.229479,-389.505526,-389.49527,-389.494326,-389.541504,37.8,-2298.190844127,-2313.9739504951,-2328.200834543,-2131.399579436 -gdb_101476,CCC(C)C1COCO1,3.72624,0.87582,0.85929,1.2595,81.44,-0.2495,0.0789,0.3284,1495.4496,0.205471,-425.432422,-425.42239,-425.421446,-425.468396,36.181,-2115.984193342,-2130.1301287291,-2143.171020767,-1962.3053567151 -gdb_101477,CCC(C)C1OCCO1,3.30768,0.98283,0.80354,1.1017,82.62,-0.2505,0.0904,0.3409,1509.7147,0.205275,-425.438644,-425.428557,-425.427613,-425.474578,36.326,-2119.8885543401,-2133.9999767321,-2147.0408687701,-1966.1846173531 -gdb_101478,CCC(O)C1CCCC1,3.18472,0.91487,0.77176,1.4426,88.78,-0.2587,0.0729,0.3316,1594.1417,0.229692,-389.514903,-389.504758,-389.503814,-389.550564,38.259,-2304.0749960201,-2319.927755887,-2334.154639935,-2137.084810976 -gdb_101479,CCC(O)C1CCCO1,3.79596,0.90076,0.8699,1.9793,82.06,-0.2502,0.0777,0.3279,1485.7251,0.206195,-425.442928,-425.43314,-425.432196,-425.47826,36.234,-2122.5768028961,-2136.875850479,-2149.916742517,-1968.495105491 -gdb_101480,CCC(O)C1CCOC1,3.381,0.98664,0.9702,2.2125,81.17,-0.2556,0.0711,0.3267,1382.9812,0.20671,-425.435737,-425.426145,-425.425201,-425.470553,35.916,-2118.0643856771,-2132.4864250241,-2145.527317062,-1963.658893628 -gdb_101481,CCC(O)C1COCO1,4.00012,0.90147,0.87839,0.7647,74.56,-0.2555,0.0768,0.3323,1429.192,0.182408,-461.36381,-461.354289,-461.353345,-461.398788,34.558,-1936.5963129851,-1949.2851724741,-1961.140072502,-1795.4074154941 -gdb_101482,CCC(O)C1OCCO1,3.00436,1.05363,0.96463,2.6935,74.67,-0.2497,0.0814,0.331,1345.5503,0.182213,-461.365447,-461.355863,-461.354919,-461.400588,34.748,-1937.6235452181,-1950.2728716401,-1962.127771668,-1796.536931694 -gdb_101483,COC(C)C1CCCC1,2.61166,1.10336,0.95063,1.0825,88.89,-0.2485,0.0794,0.328,1416.8623,0.229381,-389.504771,-389.494573,-389.493629,-389.540766,37.778,-2297.7170748321,-2313.536576722,-2327.76346077,-2130.936477794 -gdb_101484,COC(C)C1CCCO1,3.04854,1.05078,0.86285,1.3303,82.39,-0.2406,0.0829,0.3235,1435.7177,0.205223,-425.428902,-425.418873,-425.417929,-425.464732,36.349,-2113.7753616621,-2127.9231795761,-2140.964071614,-1960.0061637391 -gdb_101485,COC(C)C1CCOC1,3.1857,0.97893,0.80185,1.9243,81.92,-0.2476,0.0792,0.3268,1492.0533,0.205516,-425.423325,-425.413322,-425.412378,-425.459147,36.165,-2110.275743969,-2124.4398771171,-2137.480769155,-1956.501525974 -gdb_101486,COC(C)C1COCO1,3.10864,1.07588,0.8854,0.812,75.15,-0.251,0.0871,0.338,1371.0623,0.181553,-461.35191,-461.34218,-461.341236,-461.387298,34.571,-1929.1289558851,-1941.6866659931,-1953.541566021,-1788.1973370841 -gdb_101487,COC(C)C1OCCO1,2.48383,1.34684,1.13494,1.3664,74.46,-0.2423,0.0781,0.3204,1203.9737,0.181608,-461.352171,-461.342388,-461.341443,-461.387557,34.525,-1929.2927357341,-1941.8171878651,-1953.6714603841,-1788.3598619151 -gdb_101488,OCC(O)C1CCCC1,3.34293,0.90833,0.76785,2.4923,81.35,-0.2542,0.0633,0.3175,1533.7007,0.206978,-425.438586,-425.429,-425.428056,-425.473801,36.301,-2119.852158818,-2134.277963219,-2147.3188552571,-1965.69704286 -gdb_101489,OCC(O)C1CCCO1,3.89956,0.90107,0.87178,3.6067,74.52,-0.2491,0.0696,0.3187,1419.147,0.183431,-461.366321,-461.357075,-461.35613,-461.400969,34.333,-1938.1719880841,-1951.033412548,-1962.887685067,-1796.776012623 -gdb_101490,OCC(O)C1CCOC1,3.41918,0.99658,0.98676,3.1986,73.7,-0.2501,0.0644,0.3145,1309.1752,0.183984,-461.359389,-461.350365,-461.34942,-461.393566,33.975,-1933.8220956961,-1946.822827158,-1958.677099677,-1792.130563496 -gdb_101491,OCC(O)C1COCO1,3.93818,0.94606,0.89722,2.3637,67.31,-0.256,0.0687,0.3247,1336.0931,0.15972,-497.28704,-497.278099,-497.277154,-497.321456,32.578,-1752.0892142061,-1763.364295918,-1774.032576427,-1623.6625947571 -gdb_101492,OCC(O)C1OCCO1,3.48079,1.01047,0.85423,2.4781,68.06,-0.2497,0.0618,0.3115,1358.1792,0.158686,-497.284305,-497.27499,-497.274046,-497.319395,33.428,-1750.3729770911,-1761.413370437,-1772.082278455,-1622.3692987081 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-gdb_101497,CC(CO)N=C1CCO1,3.66525,0.86848,0.78907,4.1337,79.64,-0.2451,0.019,0.2641,1511.4395,0.170249,-440.280152,-440.270583,-440.269639,-440.315724,34.434,-1872.171846482,-1883.942032795,-1895.203936818,-1737.989086976 -gdb_101498,CCC(C)N=C1CCO1,2.71985,0.97158,0.83773,2.1469,86.67,-0.2469,0.0304,0.2773,1514.4728,0.19299,-404.355685,-404.345585,-404.344641,-404.392104,36.359,-2055.902716628,-2069.1174286591,-2081.565324692,-1909.1365191451 -gdb_101499,CC(CO)N=CNC=O,3.28642,0.73341,0.69589,2.6203,79.71,-0.2553,-0.0262,0.229,1672.3939,0.157974,-456.36987,-456.359778,-456.358834,-456.405989,35.628,-1779.8665276,-1790.4193464531,-1801.0882544711,-1652.404389484 -gdb_101500,CC(CO)N=COC=O,3.39019,0.7483,0.68587,3.2729,73.05,-0.27,-0.0315,0.2385,1646.4543,0.144806,-476.236803,-476.226702,-476.225758,-476.273071,34.875,-1708.6367259921,-1718.29534452,-1728.371256533,-1588.00565085 -gdb_101501,CCC(C)N=CNC=O,2.52908,0.83145,0.69966,1.9018,86.44,-0.2475,-0.0188,0.2287,1685.8782,0.181035,-420.444874,-420.434337,-420.433393,-420.481237,37.294,-1963.2654454851,-1975.3167558301,-1987.1716558581,-1822.8414814651 -gdb_101502,CCC(C)N=COC=O,3.08209,0.76635,0.65098,4.27,80.06,-0.2609,-0.0252,0.2358,1734.108,0.167751,-440.312243,-440.301657,-440.300713,-440.348912,36.586,-1892.3092378011,-1903.441247461,-1914.703151484,-1758.814855668 -gdb_101503,CC(CO)CC#CC#C,5.65297,0.54447,0.52038,2.2315,94.49,-0.2402,-0.0096,0.2307,2069.3821,0.155807,-385.837323,-385.826638,-385.825694,-385.87356,38.122,-1879.9153075421,-1890.097896085,-1900.766804103,-1753.399452998 -gdb_101504,CC(CO)CC#CC#N,5.65627,0.54212,0.51851,6.32,87.14,-0.2806,-0.0369,0.2437,2035.7336,0.145694,-401.938298,-401.928017,-401.927072,-401.974406,35.779,-1794.673857473,-1804.220779399,-1814.296063903,-1674.454428235 -gdb_101505,CCC(C)CC#CC#C,5.45111,0.54459,0.52132,1.3517,102.15,-0.2394,-0.0091,0.2304,2142.1158,0.179294,-349.916258,-349.905354,-349.90441,-349.952774,39.376,-2065.7809633061,-2077.6038603751,-2089.458760403,-1926.325245673 -gdb_101506,CCC(C)CC#CC#N,5.44781,0.54233,0.51953,5.5353,94.72,-0.2813,-0.0362,0.2452,2108.3084,0.169217,-366.017406,-366.006914,-366.005969,-366.053778,37.02,-1980.6480722941,-1991.8403228181,-2003.101599332,-1847.4793673321 -gdb_101507,CCC(O)CC#CC#C,5.90582,0.54965,0.52468,2.2089,95.06,-0.2387,-0.0093,0.2294,2092.8171,0.155549,-385.841272,-385.830576,-385.829632,-385.877627,38.242,-1882.3933405831,-1892.569026527,-1903.237934545,-1755.951532101 -gdb_101508,CCC(O)CC#CC#N,5.9082,0.54873,0.52374,6.3607,87.73,-0.2764,-0.0359,0.2405,2055.4471,0.145516,-401.942272,-401.932024,-401.93108,-401.978421,35.845,-1797.1675782391,-1806.7352079621,-1816.811119975,-1676.9738768701 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-gdb_101513,OCC(O)CC#CC#N,4.48963,0.58817,0.54159,5.6765,80.23,-0.2719,-0.0369,0.235,1923.4322,0.122307,-437.862649,-437.852725,-437.851781,-437.898476,34.486,-1610.870196283,-1618.8634059251,-1627.753325928,-1503.589375116 -gdb_101514,CC(CO)CC#CC=O,5.93926,0.5108,0.48987,4.503,84.38,-0.2629,-0.0575,0.2054,2162.7016,0.155634,-423.003534,-422.992579,-422.991635,-423.041724,36.868,-1847.5383531781,-1857.550886782,-1868.2197948,-1721.992000039 -gdb_101515,CCC(C)CC#CC=O,5.69738,0.51174,0.4912,4.1529,91.82,-0.2623,-0.0568,0.2055,2237.4487,0.17913,-387.08244,-387.071279,-387.070335,-387.120833,38.114,-2033.3858111811,-2045.0468109281,-2056.901710956,-1894.8519042691 -gdb_101516,CCC(O)CC#CC=O,6.25958,0.51687,0.49569,4.4444,84.68,-0.2616,-0.0564,0.2052,2181.2274,0.155449,-423.007638,-422.996704,-422.99576,-423.045927,36.953,-1850.1136501141,-1860.1393614071,-1870.808269425,-1724.629420366 -gdb_101517,CCN(C)CC#CC=O,5.89276,0.52889,0.51123,3.9778,89.2,-0.2295,-0.0595,0.17,2152.009,0.167567,-403.109643,-403.098769,-403.097824,-403.147166,36.973,-1901.851767164,-1912.8036817411,-1924.064958255,-1769.1493013891 -gdb_101518,COC(C)CC#CC=O,3.54532,0.63459,0.55585,4.7658,84.42,-0.2605,-0.0549,0.2057,1958.7701,0.155028,-422.997948,-422.986942,-422.985998,-423.036555,36.579,-1844.0330879041,-1854.0136185491,-1864.682526567,-1718.7484060181 -gdb_101519,OCC(O)CC#CC=O,4.4224,0.55961,0.5166,4.2125,77.31,-0.2625,-0.0572,0.2053,2030.8135,0.132282,-458.927927,-458.917346,-458.916402,-458.965552,35.578,-1663.7610473661,-1672.2305363391,-1681.713452347,-1550.975089742 -gdb_101520,CC(C[NH3+])[N-]C(=O)C#N,2.46997,1.01996,0.76928,6.6463,75.92,-0.2688,-0.0423,0.2265,1463.8202,0.147463,-435.300565,-435.290597,-435.289653,-435.335984,35.255,-1724.448697774,-1734.1907749991,-1744.2666870121,-1603.1807009971 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-gdb_101525,CC(CO)OC(=N)C#C,2.82579,0.97507,0.80763,1.9694,77.4,-0.2647,-0.0327,0.232,1436.6411,0.144841,-439.052871,-439.04282,-439.041876,-439.088336,36.158,-1729.8935933671,-1739.584214854,-1749.660126867,-1609.0146521701 -gdb_101526,CC(CO)OC(=N)C#N,2.86028,0.96518,0.80323,2.3514,72.06,-0.2809,-0.0583,0.2226,1417.1204,0.134231,-455.153734,-455.143968,-455.143024,-455.189115,34.33,-1644.5818622901,-1653.562143589,-1663.045059597,-1530.0275843041 -gdb_101527,CC(CO)OC(=O)C#C,2.86535,0.97138,0.8095,1.343,72.88,-0.276,-0.0462,0.2298,1418.6313,0.132534,-458.953605,-458.943633,-458.942688,-458.989221,35.176,-1679.8742234681,-1688.725865422,-1698.208153921,-1565.827600263 -gdb_101528,CC(CO)OC(=O)C#N,2.88115,0.96418,0.80564,3.1503,67.63,-0.2911,-0.0728,0.2183,1398.9799,0.121866,-475.052655,-475.042951,-475.042007,-475.088206,33.435,-1593.4248185741,-1601.5554526871,-1610.4453726901,-1485.7147812511 -gdb_101529,CCC(C)CC(=O)C#C,3.84538,0.72234,0.66826,2.6179,86.82,-0.2629,-0.0557,0.2071,1747.4677,0.178542,-387.081422,-387.070528,-387.069583,-387.118278,38.808,-2032.747007019,-2044.5755516691,-2056.429824188,-1893.248618774 -gdb_101530,CCC(C)CC(=O)C#N,3.84398,0.7196,0.66419,3.7306,81.3,-0.2942,-0.0844,0.2097,1724.8,0.167893,-403.182069,-403.171457,-403.170513,-403.218772,37.039,-1947.2997339981,-1958.4160559331,-1969.677959956,-1814.0827108431 -gdb_101531,CCC(C)NC(=N)C#N,2.49354,0.92854,0.79174,3.2543,83.75,-0.2485,-0.0395,0.209,1529.8707,0.169792,-399.355999,-399.345449,-399.344505,-399.392206,37.501,-1895.567264529,-1906.721864513,-1917.983768536,-1761.678806744 -gdb_101532,CCC(C)NC(=O)C#C,2.44925,0.93176,0.83499,3.6166,84.41,-0.2548,-0.0228,0.232,1510.4342,0.167986,-403.153917,-403.143147,-403.142203,-403.191146,38.249,-1929.63410063,-1940.6512761431,-1951.913180166,-1796.747147209 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-gdb_101537,CCC(O)CC(=O)C#C,3.24498,0.84502,0.75207,3.6489,79.34,-0.2599,-0.0589,0.2009,1560.3628,0.15532,-423.006163,-422.995565,-422.994621,-423.042767,37.419,-1849.1880743391,-1859.424628656,-1870.093536674,-1722.6464919261 -gdb_101538,CCC(O)CC(=O)C#N,3.17664,0.87003,0.7617,4.6141,74.17,-0.285,-0.0857,0.1993,1515.5126,0.144735,-439.107285,-439.097017,-439.096072,-439.143617,35.596,-1764.0388680931,-1773.593320127,-1783.668604631,-1643.703977199 -gdb_101539,CCN(C)CC(=O)C#C,2.62101,0.95858,0.8269,2.9787,82.91,-0.2228,-0.0577,0.1651,1480.9424,0.167063,-403.108906,-403.09817,-403.097226,-403.145845,37.683,-1901.389293031,-1912.42780385,-1923.689707873,-1768.320362 -gdb_101540,CCN(C)CC(=O)C#N,2.58754,0.98991,0.84616,4.2491,78.04,-0.2391,-0.0852,0.1539,1433.9669,0.156375,-419.21038,-419.199882,-419.198938,-419.247472,35.984,-1816.460969953,-1826.7596476611,-1837.428555679,-1689.8654217661 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-gdb_101545,CC(CO)CC(=O)C=O,3.37769,0.75183,0.67888,1.9906,73.11,-0.2521,-0.0954,0.1567,1651.9683,0.155026,-460.178876,-460.168254,-460.16731,-460.215738,36.535,-1820.8911834931,-1831.112050085,-1841.780958103,-1694.2554747301 -gdb_101546,CC(CO)NC(=N)C=O,3.22535,0.83984,0.73372,4.6363,76.08,-0.231,-0.0635,0.1675,1551.7623,0.157338,-456.352976,-456.342642,-456.341698,-456.388847,36.52,-1769.2653905541,-1779.666352229,-1790.335260247,-1641.647630206 -gdb_101547,CC(CO)NC(=O)C=O,2.43794,1.01522,0.82172,3.3467,71.12,-0.2458,-0.0706,0.1752,1422.4243,0.145257,-476.257597,-476.247367,-476.246423,-476.294124,35.317,-1721.685148138,-1731.262818005,-1741.338730018,-1601.2165978271 -gdb_101548,CC(CO)OC(=N)C=O,3.28558,0.86633,0.75466,0.9763,70.89,-0.2744,-0.0813,0.1931,1500.8719,0.14499,-476.231296,-476.221318,-476.220374,-476.26695,34.994,-1705.1810339291,-1714.916836064,-1724.992748077,-1584.164668261 -gdb_101549,CC(CO)OC(=O)C=O,2.50155,1.06307,0.83735,1.2274,66.44,-0.2706,-0.0898,0.1807,1373.1993,0.132526,-496.128823,-496.118849,-496.117905,-496.164879,34.165,-1653.1492426671,-1661.999002094,-1671.481918102,-1539.12269975 -gdb_101550,CCC(C)CC(=O)C=O,3.28449,0.75116,0.6783,1.1421,80.16,-0.2501,-0.0941,0.156,1722.7095,0.178568,-424.257283,-424.246459,-424.245514,-424.294386,37.763,-2006.425514505,-2018.2973572761,-2030.1516297951,-1866.826097311 -gdb_101551,CCC(C)NC(=N)C=O,2.77064,0.85183,0.73871,3.6824,83.06,-0.2353,-0.0673,0.1679,1614.7637,0.180351,-420.429782,-420.419047,-420.418103,-420.466227,38.133,-1953.795079657,-1965.72214322,-1977.577043248,-1813.422571375 -gdb_101552,CCC(C)NC(=O)C=O,2.18073,0.96574,0.90295,2.3822,77.94,-0.2492,-0.0745,0.1748,1462.7649,0.168514,-440.335273,-440.324756,-440.323812,-440.372234,36.795,-1906.760770071,-1917.936077852,-1929.197981875,-1773.449620566 -gdb_101553,CCC(C)OC(=N)C=O,2.73654,0.91499,0.77341,2.5139,78.12,-0.2676,-0.0745,0.1931,1538.6148,0.16809,-440.310317,-440.299941,-440.298997,-440.346362,36.599,-1891.1006554671,-1902.364442017,-1913.62634604,-1757.214707718 -gdb_101554,CCC(C)OC(=O)C=O,2.22678,1.06746,0.86659,2.0214,73.6,-0.2631,-0.0826,0.1806,1424.9605,0.155484,-460.207372,-460.196941,-460.195996,-460.243975,35.873,-1838.7726799571,-1849.113400768,-1859.781681277,-1711.974446363 -gdb_101555,CCC(O)CC(=O)C=O,3.08026,0.81425,0.70854,1.2783,72.91,-0.2531,-0.0991,0.1541,1610.5559,0.15495,-460.183265,-460.172685,-460.171741,-460.220251,36.617,-1823.6453204941,-1833.8925424641,-1844.561450482,-1697.087422847 -gdb_101556,CCN(C)CC(=O)C=O,2.31505,1.12005,0.858,1.881,79.7,-0.2225,-0.0876,0.1349,1405.9313,0.167481,-440.284273,-440.273641,-440.272697,-440.321183,36.636,-1874.757811071,-1885.8609553171,-1897.12285934,-1741.4146586071 -gdb_101557,COC(C)CC(=O)C=O,2.24848,1.02397,0.98205,2.2258,73.48,-0.2448,-0.0891,0.1557,1368.871,0.154803,-460.173476,-460.162798,-460.161854,-460.211001,36.099,-1817.5026348931,-1827.688360981,-1838.357268999,-1691.2829645971 -gdb_101558,OCC(O)CC(=O)C=O,2.50475,1.06505,0.7839,0.8657,66.85,-0.2654,-0.1095,0.1559,1392.3961,0.132558,-496.105514,-496.095641,-496.094697,-496.141406,34.482,-1638.5226353861,-1647.435773222,-1656.91868923,-1524.3931809931 -gdb_101559,CC(CO)CC(=O)CO,4.48163,0.64391,0.62336,3.9294,75.93,-0.2659,-0.025,0.2409,1823.5444,0.17898,-461.376348,-461.365358,-461.364414,-461.413623,38.582,-1944.4640208271,-1956.2310695951,-1968.0859696231,-1804.716511509 -gdb_101560,CC(CO)NC(=O)CO,3.31186,0.78562,0.70666,5.2053,73.34,-0.2498,0.0271,0.2769,1634.3685,0.168931,-477.450678,-477.439958,-477.439014,-477.487839,37.6,-1842.502593453,-1853.549889398,-1864.811793421,-1709.0609220761 -gdb_101561,CC(CO)OC(=N)CO,3.27831,0.82616,0.72723,2.846,73.14,-0.2596,0.031,0.2907,1588.1338,0.168388,-477.42186,-477.411029,-477.410084,-477.458808,37.753,-1824.4190390911,-1835.396681537,-1846.657958051,-1690.843708297 -gdb_101562,CC(CO)OC(=O)CN,3.31325,0.8195,0.72734,0.3741,72.29,-0.2498,0.0101,0.2599,1604.212,0.168911,-477.449759,-477.438882,-477.437938,-477.48726,37.607,-1841.9259126821,-1852.874689714,-1864.136593737,-1708.697594365 -gdb_101563,CC(CO)OC(=O)CO,3.40593,0.81901,0.72833,1.5682,68.98,-0.2736,-0.0004,0.2731,1570.7449,0.156303,-497.329066,-497.318589,-497.317645,-497.365606,36.524,-1778.4609074401,-1788.772135328,-1799.441043346,-1651.367117107 -gdb_101564,CCC(=N)OC(C)CO,2.36755,1.02408,0.80131,0.8107,80.06,-0.2653,0.0268,0.2922,1519.574,0.192193,-441.497564,-441.486718,-441.485774,-441.534167,38.823,-2008.2572132761,-2021.003176084,-2033.451072117,-1861.350453777 -gdb_101565,CCC(=O)CC(C)CO,4.36559,0.64434,0.61849,3.6126,83,-0.2425,-0.0075,0.2349,1906.2891,0.202013,-425.452968,-425.441386,-425.440442,-425.490997,40.468,-2128.8769932561,-2142.0502896931,-2155.091181731,-1976.487687624 -gdb_101566,CCC(=O)CC(C)OC,2.57565,0.90995,0.79528,2.1564,83.02,-0.2365,-0.0041,0.2324,1604.2183,0.20175,-425.448615,-425.437055,-425.436111,-425.486824,40.055,-2126.1454465791,-2139.332548214,-2152.373440252,-1973.869092567 -gdb_101567,CCC(=O)CC(O)CO,3.78623,0.71927,0.66744,3.6451,76.07,-0.2456,-0.015,0.2305,1741.9246,0.179411,-461.379827,-461.368938,-461.367994,-461.417192,38.441,-1946.6471246381,-1958.477551815,-1970.332451843,-1806.9560911301 -gdb_101568,CCC(=O)NC(C)CO,3.14715,0.79459,0.71914,3.894,80.67,-0.2356,0.0407,0.2763,1687.7681,0.19212,-441.526281,-441.515017,-441.514073,-441.564242,39.466,-2026.277389229,-2038.761053275,-2051.208949308,-1880.222786952 -gdb_101569,CCC(=O)OC(C)CO,3.30445,0.82356,0.73072,1.3147,76.03,-0.2712,0.0135,0.2847,1635.1819,0.179529,-461.407897,-461.396948,-461.396003,-461.445661,38.11,-1964.2613022681,-1976.054078905,-1987.908351424,-1824.820644851 -gdb_101570,CCC(C)CC(=O)CC,4.22761,0.64488,0.61843,2.3619,90.06,-0.2405,-0.0065,0.234,1979.3602,0.225524,-389.531409,-389.519623,-389.518678,-389.569634,41.709,-2314.4326595741,-2329.2556771721,-2343.481933711,-2149.0514076061 -gdb_101571,CCC(C)CC(=O)CO,4.35004,0.64416,0.62264,2.9299,82.97,-0.2641,-0.0239,0.2402,1897.5601,0.202499,-425.454895,-425.443699,-425.442755,-425.492395,39.822,-2130.0862030991,-2143.5017180101,-2156.542610048,-1977.3649452061 -gdb_101572,CCC(C)CC(=O)NC,4.24472,0.66153,0.65339,3.2586,87.79,-0.2417,0.0368,0.2785,1888.5816,0.215279,-405.597713,-405.585968,-405.585024,-405.636505,40.936,-2207.4348449661,-2221.3944101801,-2235.028298223,-2048.7867645681 -gdb_101573,CCC(C)CC(=O)OC,4.37752,0.67384,0.6442,1.5026,83.31,-0.2676,0.018,0.2857,1864.3302,0.202975,-425.475335,-425.46399,-425.463046,-425.513164,39.509,-2142.912487059,-2156.2345031291,-2169.2753951671,-1990.3976796271 -gdb_101574,CCC(C)NC(=O)CC,2.64498,0.83595,0.73944,3.2941,87.56,-0.2392,0.0375,0.2767,1719.5375,0.215151,-405.603506,-405.591845,-405.590901,-405.642223,41.055,-2211.070004603,-2225.082280573,-2238.716168616,-2052.37486103 -gdb_101575,CCC(C)NC(=O)CO,2.64025,0.84979,0.74623,4.3446,80.15,-0.2529,0.024,0.2769,1639.4447,0.192028,-441.527671,-441.516573,-441.515628,-441.565528,39.175,-2027.149626739,-2039.7374572791,-2052.184725803,-1881.029763526 -gdb_101576,CCC(C)NC(=O)NC,2.80433,0.8371,0.73522,3.3805,84.58,-0.2371,0.0648,0.3019,1692.0709,0.204122,-421.658953,-421.647334,-421.64639,-421.697036,40.601,-2097.259324782,-2110.4087758771,-2123.449667915,-1944.5437144701 -gdb_101577,CCC(C)NC(=O)OC,2.71558,0.86837,0.76467,2.1945,80.52,-0.2471,0.0647,0.3118,1632.6039,0.191954,-441.540747,-441.529408,-441.528464,-441.579123,39.116,-2035.3549344231,-2047.791535294,-2060.239431327,-1889.560748381 -gdb_101578,CCC(C)OC(=N)CO,2.73379,0.87052,0.7437,2.3909,80.41,-0.2543,0.0384,0.2926,1627.1604,0.191415,-441.500148,-441.488909,-441.487965,-441.537422,39.413,-2009.8786965321,-2022.378048303,-2034.825944336,-1863.392995572 -gdb_101579,CCC(C)OC(=N)OC,2.74317,0.918,0.77786,1.2667,80.76,-0.2529,0.0611,0.314,1593.8265,0.191738,-441.505105,-441.494207,-441.493263,-441.541654,38.692,-2012.9892586451,-2025.702590985,-2038.1504870181,-1866.04861366 -gdb_101580,CCC(C)OC(=O)CC,2.7385,0.87468,0.74853,1.7611,83.21,-0.2643,0.0214,0.2857,1668.4946,0.202522,-425.486323,-425.474948,-425.474004,-425.52438,39.791,-2149.8075559511,-2163.110746751,-2176.151638789,-1997.435820571 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-gdb_101593,CNC(=O)CC(O)CO,3.44745,0.78253,0.67038,3.0842,73.31,-0.2416,0.03,0.2716,1669.0376,0.169497,-477.449367,-477.438767,-477.437823,-477.485934,37.344,-1841.679929154,-1852.802526179,-1864.064430202,-1707.865517431 -gdb_101594,CNC(=O)NC(C)CO,3.36761,0.81187,0.72314,3.9118,77.63,-0.2327,0.0631,0.2958,1640.3858,0.180998,-457.581778,-457.570509,-457.569565,-457.619037,39.153,-1912.498084858,-1924.089431106,-1935.944331134,-1772.38034523 -gdb_101595,CNC(=O)OC(C)CO,3.34766,0.8457,0.74767,2.45,73.44,-0.2555,0.0607,0.3163,1581.7098,0.168798,-477.466829,-477.455874,-477.454929,-477.504212,37.608,-1852.6374913121,-1863.537322642,-1874.798599156,-1719.335126933 -gdb_101596,COC(=N)CC(C)CO,3.26497,0.75421,0.71614,2.1545,80.18,-0.2593,0.0321,0.2914,1689.403,0.192091,-441.491467,-441.48034,-441.479396,-441.528734,38.992,-2004.431290903,-2017.000923682,-2029.448819715,-1857.94119738 -gdb_101597,COC(=N)CC(O)CO,4.67839,0.68895,0.62549,2.1311,73.19,-0.2587,0.0281,0.2868,1773.8232,0.169389,-477.420225,-477.409851,-477.408907,-477.456198,37.031,-1823.3930618761,-1834.6574759351,-1845.919379958,-1689.205909807 -gdb_101598,COC(=N)OC(C)CO,2.30745,1.25353,1.01774,0.8591,73.57,-0.2535,0.0492,0.3027,1273.0814,0.168988,-477.424477,-477.414069,-477.413125,-477.460498,36.921,-1826.0612301441,-1837.304308897,-1848.56621292,-1691.904198507 -gdb_101599,COC(=O)CC(C)CO,4.52116,0.67362,0.64508,2.7216,76.2,-0.2664,0.017,0.2834,1790.7352,0.17944,-461.39681,-461.38566,-461.384716,-461.434491,38.278,-1957.3041099851,-1968.970757313,-1980.825657341,-1817.811369321 -gdb_101600,COC(=O)CC(O)CO,3.14754,0.87523,0.71815,2.0699,69.1,-0.2686,0.0035,0.2722,1558.2871,0.156716,-497.323815,-497.313312,-497.312368,-497.360486,36.483,-1775.1658576811,-1785.4607703351,-1796.1296783531,-1648.154271027 -gdb_101601,COC(=O)NC(C)CO,3.35911,0.82437,0.73762,2.7969,73.52,-0.2441,0.0621,0.3062,1601.3756,0.168855,-477.463091,-477.452125,-477.451181,-477.50043,37.575,-1850.2918626701,-1861.184791401,-1872.446695424,-1716.961887895 -gdb_101602,COC(C)CC(=N)OC,2.73254,0.93045,0.82331,2.5889,80.62,-0.2437,0.0265,0.2702,1528.5021,0.191297,-441.48132,-441.470261,-441.469317,-441.519023,38.771,-1998.0639570801,-2010.676260471,-2023.124156504,-1851.847457481 -gdb_101603,COC(C)CC(=O)CO,2.64394,0.91145,0.79769,3.4706,76.15,-0.2605,-0.0212,0.2393,1538.0204,0.178693,-461.372487,-461.361496,-461.360552,-461.409935,38.211,-1942.0412085781,-1953.8076298371,-1965.662529865,-1802.4022583171 -gdb_101604,COC(C)CC(=O)OC,2.82254,0.94012,0.82798,1.4568,76.48,-0.2516,0.0125,0.2641,1499.8787,0.179104,-461.390515,-461.379472,-461.378527,-461.427817,37.879,-1953.3539408301,-1965.0877316211,-1976.94200414,-1813.6233742551 -gdb_101605,OCC(O)CC(=O)CO,3.35085,0.77233,0.69482,3.2735,69.09,-0.2623,-0.0249,0.2374,1623.3804,0.155896,-497.301664,-497.29111,-497.290165,-497.338542,37.128,-1761.2659058221,-1771.528815517,-1782.197096026,-1634.3842135311 -gdb_101606,CC(C)(C)CC(O)CO,3.00139,0.80584,0.75913,2.3416,85.22,-0.2542,0.0562,0.3104,1661.2006,0.226049,-426.6326,-426.621197,-426.620253,-426.669045,42.973,-2241.2550700301,-2256.3177960661,-2270.544680114,-2074.5008283701 -gdb_101607,CC(C)(O)CC(O)CO,3.18796,0.81709,0.77817,1.1561,78.28,-0.2567,0.0527,0.3094,1591.8973,0.20295,-462.566593,-462.555645,-462.5547,-462.602211,41.349,-2063.5018506181,-2077.0723602521,-2090.1126247811,-1909.3435971151 -gdb_101608,CC(CO)CC(C)(C)C,2.50253,0.86765,0.77996,1.299,92.29,-0.2618,0.0739,0.3357,1668.3891,0.248889,-390.700547,-390.688525,-390.687581,-390.737533,44.88,-2420.225656902,-2436.6776878641,-2452.090563922,-2240.695959511 -gdb_101609,CC(CO)CC(C)(C)O,2.54649,0.90817,0.80683,1.9665,85.57,-0.2491,0.0618,0.3108,1588.8739,0.225136,-426.632723,-426.620862,-426.619918,-426.6695,43.954,-2241.3322536371,-2256.107580551,-2270.334464599,-2074.7863449651 -gdb_101610,CC(CO)OC(C)(C)C,2.32582,1.05372,0.93354,2.6069,85.49,-0.245,0.0654,0.3105,1457.948,0.224943,-426.632411,-426.620804,-426.61986,-426.669088,43.224,-2241.136470829,-2256.0711850291,-2270.298069077,-2074.527811257 -gdb_101611,CCC(C)CC(C)(C)C,2.62081,0.81997,0.75438,0.064,99.41,-0.291,0.0734,0.3644,1773.4255,0.272332,-354.777871,-354.76565,-354.764706,-354.814963,46.146,-2605.080395667,-2623.1852853351,-2639.784153403,-2412.50227613 -gdb_101612,CCC(C)CC(C)(C)O,2.88036,0.79888,0.75101,1.2878,92.58,-0.2552,0.0639,0.3191,1739.4631,0.248729,-390.709916,-390.697938,-390.696994,-390.746799,45.022,-2426.1047887231,-2442.5844300811,-2457.997306139,-2246.5104579051 -gdb_101613,CCC(C)OC(C)(C)C,2.06637,1.14639,0.90845,0.9857,92.73,-0.241,0.0752,0.3162,1507.0235,0.24771,-390.707846,-390.695809,-390.694865,-390.744568,45.125,-2424.8058450931,-2441.2484634201,-2456.661339478,-2245.1104853261 -gdb_101614,CCC(O)CC(C)(C)C,2.9404,0.80615,0.76053,1.3013,92.68,-0.258,0.0648,0.3228,1728.8662,0.248896,-390.708767,-390.696838,-390.695893,-390.745673,44.859,-2425.3837808821,-2441.894170181,-2457.30641873,-2245.803882771 -gdb_101615,CCC(O)CC(C)(C)O,3.11435,0.81614,0.77789,2.3332,85.65,-0.2485,0.06,0.3085,1661.5621,0.225757,-426.644004,-426.632534,-426.63159,-426.680195,43.154,-2248.4111826661,-2263.4318655991,-2277.658749647,-2081.4975537201 -gdb_101616,COC(C)CC(C)(C)C,2.38976,0.96892,0.84319,1.0389,92.83,-0.2469,0.0728,0.3197,1594.8583,0.248079,-390.698109,-390.685957,-390.685013,-390.736136,44.657,-2418.69578996,-2435.066244752,-2450.47912081,-2239.8193294381 -gdb_101617,COC(C)CC(C)(C)O,2.46579,1.02461,0.88543,2.9602,85.85,-0.2436,0.0674,0.311,1500.1009,0.225189,-426.633247,-426.62163,-426.620686,-426.669832,43.033,-2241.6610683531,-2256.5895074631,-2270.816391511,-2074.994677953 -gdb_101618,CC(CC(O)CO)C#C,2.71794,0.82043,0.73454,2.5379,80.75,-0.2576,0.0458,0.3034,1629.9731,0.17946,-424.190803,-424.180022,-424.179078,-424.226984,39.476,-1964.7087161851,-1976.607541843,-1988.4624418711,-1824.530735693 -gdb_101619,CC(CC(O)CO)C#N,2.15733,0.90678,0.85269,3.8403,75.38,-0.2677,0.0359,0.3035,1508.1525,0.168758,-440.297362,-440.286657,-440.285712,-440.333726,37.99,-1882.9712763721,-1894.028612461,-1905.289888975,-1749.285503994 -gdb_101620,CC(CO)CC(C)C#C,3.35241,0.69724,0.66625,1.2363,88.46,-0.257,0.0564,0.3135,1785.1048,0.202305,-388.259749,-388.248285,-388.247341,-388.296777,41.464,-2144.306184548,-2157.554154556,-2170.595046594,-1991.544766079 -gdb_101621,CC(CO)CC(C)C#N,3.37699,0.69662,0.66668,3.805,83.15,-0.2757,0.0376,0.3133,1753.5253,0.192147,-404.369,-404.357903,-404.356959,-404.405849,39.339,-2064.2579989631,-2076.8470845211,-2089.294980554,-1917.76163035 -gdb_101622,CC(CO)CC(N)C#N,3.43206,0.70068,0.669,4.7608,79.65,-0.2621,0.0224,0.2845,1723.9919,0.181221,-420.409198,-420.398238,-420.397294,-420.44586,38.905,-1940.8784344011,-1952.664308439,-1964.519208467,-1800.642095572 -gdb_101623,CC(CO)CC(O)C#C,3.53868,0.69938,0.67365,2.5644,81.53,-0.2648,0.032,0.2968,1732.3966,0.178744,-424.18319,-424.171987,-424.171043,-424.220038,40.167,-1959.9314901681,-1971.565507028,-1983.420407056,-1820.172058179 -gdb_101624,CC(CO)CC(O)C#N,3.5576,0.69866,0.6725,3.7336,76.33,-0.2765,0.0114,0.2878,1702.9867,0.168413,-440.289881,-440.279045,-440.278101,-440.326534,38.115,-1878.2768815431,-1889.252013953,-1900.513917976,-1744.772459266 -gdb_101625,CC(CO)NC(C)C#N,2.59089,0.87511,0.79334,5.0519,80.12,-0.2337,0.0308,0.2645,1544.0993,0.180695,-420.405802,-420.394969,-420.394024,-420.442544,38.711,-1938.747413837,-1950.612981518,-1962.467254037,-1798.561275728 -gdb_101626,CC(CO)OC(C)C#C,2.45348,1.00507,0.84249,2.1907,81.29,-0.2573,0.0334,0.2907,1466.3256,0.17852,-424.183082,-424.172147,-424.171202,-424.219958,39.507,-1959.8637191961,-1971.665908468,-1983.520180987,-1820.121857459 -gdb_101627,CC(CO)OC(C)C#N,2.51308,1.00688,0.82997,3.7918,76.25,-0.2709,0.0143,0.2852,1446.7927,0.168093,-440.289985,-440.279348,-440.278404,-440.326975,37.576,-1878.3421424791,-1889.4421491801,-1900.704053203,-1745.049190735 -gdb_101628,CCC(C)CC(C)C#C,2.50322,0.81371,0.73695,0.5232,94.95,-0.2587,0.0554,0.3141,1741.926,0.225647,-352.33927,-352.327551,-352.326607,-352.376877,42.73,-2330.539560586,-2345.4052487961,-2359.632132844,-2165.026531728 -gdb_101629,CCC(C)CC(C)C#N,2.54815,0.81339,0.74054,3.8246,89.83,-0.309,0.0368,0.3458,1713.3574,0.215427,-368.44862,-368.437239,-368.436295,-368.486126,40.645,-2250.5534983921,-2264.7421043911,-2278.375992434,-2091.3544650921 -gdb_101630,CCC(C)CC(N)C#N,2.87737,0.74391,0.71014,3.0406,87.25,-0.268,0.0286,0.2966,1737.1678,0.204795,-384.490441,-384.479222,-384.478277,-384.528068,40.102,-2128.192380937,-2141.5934631411,-2154.63372767,-1975.4466501931 -gdb_101631,CCC(C)CC(O)C#C,2.95986,0.75001,0.70812,1.2127,88.79,-0.2631,0.033,0.2961,1742.278,0.202104,-388.261205,-388.249735,-388.248791,-388.298693,41.466,-2145.2198376521,-2158.4640426061,-2171.504934644,-1992.7470733231 -gdb_101632,CCC(C)CC(O)C#N,2.95466,0.74998,0.70795,3.5983,83.53,-0.2999,0.0124,0.3123,1712.8363,0.191896,-404.367893,-404.356828,-404.355884,-404.405046,39.373,-2063.5633465,-2076.1725123461,-2088.620408379,-1917.2577406231 -gdb_101633,CCC(C)NC(C)C#N,2.00196,0.99038,0.89207,4.244,86.69,-0.2402,0.0318,0.272,1527.462,0.203936,-384.487031,-384.475869,-384.474925,-384.523969,40.128,-2126.052575247,-2139.4894254641,-2152.530317502,-1972.8744908021 -gdb_101634,CCC(C)OC(C)C#C,1.94685,1.08051,0.92824,0.8479,88.13,-0.2572,0.0399,0.2972,1480.3994,0.201408,-388.262392,-388.250947,-388.250002,-388.299635,41.303,-2145.964690835,-2159.2245835141,-2172.264848043,-1993.3381868011 -gdb_101635,CCC(C)OC(C)C#N,2.46834,0.90534,0.79189,3.329,83.54,-0.2781,0.0221,0.3002,1592.3107,0.190998,-404.368493,-404.357325,-404.356381,-404.40588,39.354,-2063.9398519001,-2076.484384319,-2088.932280352,-1917.7810831291 -gdb_101636,CCC(O)CC(C)C#C,2.64524,0.82292,0.73509,1.788,88.11,-0.2564,0.0546,0.3109,1695.5644,0.202237,-388.267917,-388.256575,-388.255631,-388.304626,41.429,-2149.4316780601,-2162.756204166,-2175.797096204,-1996.47008422 -gdb_101637,CCC(O)CC(C)C#N,2.70546,0.82116,0.7379,4.8676,83.01,-0.2784,0.0379,0.3162,1667.8227,0.191997,-404.377183,-404.366176,-404.365232,-404.413807,39.346,-2069.3929051101,-2082.038466478,-2094.486362511,-1922.755346972 -gdb_101638,CCC(O)CC(N)C#N,3.63759,0.7387,0.64039,4.9518,79.95,-0.2507,0.0307,0.2814,1747.356,0.181362,-420.416834,-420.406098,-420.405154,-420.453056,38.684,-1945.6700931251,-1957.596529179,-1969.451429207,-1805.157650336 -gdb_101639,CCC(O)CC(O)C#C,3.85453,0.74227,0.64825,3.0055,81.67,-0.2498,0.0451,0.2949,1742.5173,0.179378,-424.191507,-424.180836,-424.179892,-424.227376,39.305,-1965.1504825211,-1977.118334169,-1988.973234197,-1824.776719221 -gdb_101640,CCC(O)CC(O)C#N,3.89186,0.74217,0.64916,5.6196,76.54,-0.2797,0.0253,0.305,1710.0843,0.168995,-440.29895,-440.288623,-440.287679,-440.33469,37.273,-1883.9677606641,-1895.262295155,-1906.5241991781,-1749.8904226701 -gdb_101641,CCN(C)CC(N)C#N,3.02788,0.78413,0.75964,4.8807,84.44,-0.2339,0.0261,0.26,1633.4577,0.193376,-400.520687,-400.509783,-400.508839,-400.557191,38.926,-1998.567846807,-2011.2774140931,-2023.725310126,-1851.494797423 -gdb_101642,CCN(C)CC(O)C#N,3.23157,0.80692,0.75783,5.7417,80.98,-0.2475,0.0202,0.2677,1592.1219,0.18088,-420.401499,-420.390898,-420.389954,-420.438056,37.634,-1936.04724261,-1948.0583923791,-1959.913292407,-1795.7450153361 -gdb_101643,COC(C)CC(C)C#C,2.79659,0.81646,0.75235,1.7637,89.14,-0.2484,0.0591,0.3075,1661.353,0.201747,-388.256541,-388.245056,-388.244112,-388.293923,41.14,-2142.2931356761,-2155.5279279951,-2168.568820033,-1989.753855393 -gdb_101644,COC(C)CC(C)C#N,2.80201,0.82092,0.75471,5.1558,83.79,-0.2663,0.0412,0.3075,1626.6499,0.191582,-404.366194,-404.355067,-404.354123,-404.403471,39.018,-2062.4972087091,-2075.0674689971,-2087.51536503,-1916.2694139481 -gdb_101645,COC(C)CC(N)C#N,2.93794,0.83525,0.74713,5.8924,80.21,-0.2585,0.026,0.2844,1595.0274,0.180639,-420.406423,-420.395435,-420.394491,-420.443472,38.609,-1939.1370969261,-1950.9054007121,-1962.76030074,-1799.14360408 -gdb_101646,COC(C)CC(O)C#C,2.91844,0.82478,0.76033,1.5344,82.12,-0.2498,0.0347,0.2845,1607.315,0.178187,-424.180459,-424.16924,-424.168296,-424.217423,39.878,-1958.2177630891,-1969.841739805,-1981.696639833,-1818.531122144 -gdb_101647,COC(C)CC(O)C#N,2.90649,0.82715,0.76271,4.3904,76.93,-0.2652,0.0143,0.2794,1575.7178,0.167904,-440.287348,-440.276507,-440.275563,-440.324097,37.803,-1876.6874012461,-1887.659396111,-1898.921300134,-1743.243219833 -gdb_101648,NC(CC(O)CO)C#N,3.98492,0.73456,0.64413,2.3012,73.31,-0.2606,0.011,0.2716,1667.8076,0.159191,-456.346056,-456.336084,-456.33514,-456.381359,36.167,-1764.923028274,-1775.551148207,-1786.2200562251,-1636.948842814 -gdb_101649,OCC(O)CC(O)C#C,2.74825,0.92679,0.8749,1.1763,72.83,-0.2579,0.0314,0.2893,1408.885,0.156634,-460.110201,-460.099924,-460.09898,-460.14572,37.769,-1777.7970029181,-1788.234360115,-1798.903268133,-1650.318549568 -gdb_101650,OCC(O)CC(O)C#N,4.02162,0.7402,0.64859,3.706,69.23,-0.2815,0.0166,0.2981,1640.6433,0.146115,-476.2198,-476.209983,-476.209039,-476.254953,35.502,-1697.9671904651,-1707.8040215491,-1717.8799335621,-1576.636442788 -gdb_101651,CC(CC(O)CO)C=O,3.29783,0.70493,0.66626,2.8109,75.81,-0.2523,-0.0243,0.228,1740.1419,0.179234,-461.367582,-461.356735,-461.35579,-461.404599,38.364,-1938.9632769331,-1950.820059488,-1962.6743320071,-1799.053870293 -gdb_101652,CC(CO)CC(C)C=O,3.2562,0.67457,0.65347,2.8196,83.3,-0.2455,-0.0185,0.227,1809.147,0.202209,-425.437681,-425.426179,-425.425234,-425.475399,40.307,-2119.2842631731,-2132.50776033,-2145.548024859,-1966.699802242 -gdb_101653,CC(CO)CC(O)C=O,3.87143,0.66801,0.65412,2.9724,76.76,-0.2683,-0.0368,0.2316,1760.9917,0.179008,-461.367922,-461.357015,-461.356071,-461.404861,38.441,-1939.1766299931,-1950.995762008,-1962.850662036,-1799.2182776511 -gdb_101654,CC(CO)CN(C)C=O,3.7707,0.71451,0.68128,4.5296,80.63,-0.2404,0.0319,0.2723,1709.1514,0.191991,-441.506752,-441.495613,-441.494669,-441.543937,38.825,-2014.0227659681,-2026.584868639,-2039.032764672,-1867.481216707 -gdb_101655,CC(CO)OC(C)C=O,2.86164,0.80293,0.79107,2.2747,76.02,-0.2565,-0.0326,0.2239,1577.2439,0.178028,-461.363529,-461.352453,-461.351509,-461.401074,38.606,-1936.4199829561,-1948.13306595,-1959.987965978,-1796.841901068 -gdb_101656,CCC(C)CC(C)C=O,2.51063,0.82036,0.72264,2.5834,89.9,-0.2459,-0.019,0.2268,1739.1307,0.225628,-389.516947,-389.50525,-389.504306,-389.554807,41.561,-2305.3576244161,-2320.2364903151,-2334.463374363,-2139.7473316631 -gdb_101657,CCC(C)CC(O)C=O,3.19724,0.72912,0.67896,2.1789,84.02,-0.2719,-0.0356,0.2363,1766.0069,0.202582,-425.445948,-425.434868,-425.433924,-425.483138,39.647,-2124.4718800761,-2137.9601860311,-2151.001078069,-1971.5560943931 -gdb_101658,CCC(C)CN(C)C=O,3.25532,0.73247,0.68688,3.9381,87.71,-0.2372,0.0296,0.2668,1777.7361,0.215524,-405.583191,-405.571824,-405.57088,-405.620531,40.13,-2198.322159268,-2212.5189228841,-2226.152810927,-2038.7629358021 -gdb_101659,CCC(C)OC(C)C=O,2.06826,0.96461,0.8725,2.0374,83.42,-0.2417,-0.029,0.2127,1540.1167,0.201082,-425.441568,-425.430098,-425.429154,-425.479187,40.322,-2121.7233906561,-2134.966968101,-2148.007860139,-1969.0768063341 -gdb_101660,CCC(O)CC(C)C=O,3.19038,0.70899,0.66862,3.3123,83.25,-0.2456,-0.0173,0.2283,1807.1095,0.202029,-425.445124,-425.433721,-425.432777,-425.482655,40.281,-2123.9548126601,-2137.240433208,-2150.281325246,-1971.2530075461 -gdb_101661,CCC(O)CC(O)C=O,4.4262,0.7083,0.64461,2.7042,77.39,-0.2564,-0.0468,0.2095,1751.1652,0.179693,-461.378047,-461.367653,-461.366709,-461.413901,37.719,-1945.5301586181,-1957.6712027501,-1969.5261027781,-1804.8909590111 -gdb_101662,CCC(O)CN(C)C=O,3.57581,0.73713,0.66999,4.7393,81.26,-0.2348,0.0312,0.266,1744.6973,0.19209,-441.511631,-441.500629,-441.499685,-441.548494,38.816,-2017.0843823791,-2029.732453783,-2042.180349816,-1870.34077522 -gdb_101663,CN(CC(O)CO)C=O,3.74363,0.76182,0.70103,5.9976,73.86,-0.2347,0.0381,0.2728,1626.0198,0.168775,-477.434402,-477.423676,-477.422731,-477.471261,37.281,-1832.289256969,-1843.33278786,-1854.594064374,-1698.658077874 -gdb_101664,COC(C)CC(C)C=O,2.60161,0.79988,0.75549,3.8417,83.89,-0.2422,-0.0155,0.2267,1669.6207,0.201521,-425.43391,-425.422313,-425.421369,-425.472572,40.016,-2116.9179267341,-2130.081810536,-2143.122702574,-1964.9258342991 -gdb_101665,COC(C)CC(O)C=O,3.13756,0.79501,0.72924,2.1174,77.41,-0.2555,-0.0332,0.2223,1631.0512,0.178617,-461.365527,-461.354667,-461.353723,-461.402391,38.083,-1937.6737459381,-1949.522370876,-1961.377270904,-1797.6683304211 -gdb_101666,COC(C)CN(C)C=O,2.4283,0.9953,0.82684,4.5437,80.75,-0.2351,0.0374,0.2725,1502.6414,0.191406,-441.502621,-441.491425,-441.490481,-441.540026,38.568,-2011.430526289,-2023.956860947,-2036.40475698,-1865.0270290081 -gdb_101667,OCC(O)CC(O)C=O,4.56623,0.70921,0.64598,2.8486,69.76,-0.2566,-0.052,0.2045,1675.3593,0.156735,-497.301444,-497.291497,-497.290553,-497.33686,36.034,-1761.1278538421,-1771.7716615,-1782.440569518,-1633.3287433931 -gdb_101668,CC(CO)CC(C)CO,3.7457,0.61611,0.60613,2.5786,85.79,-0.263,0.075,0.338,1953.6198,0.226072,-426.624068,-426.612094,-426.61115,-426.661717,42.784,-2235.9011632421,-2250.6055816391,-2264.832465687,-2069.902442418 -gdb_101669,CC(CO)CC(O)CO,3.97542,0.62137,0.61362,3.2245,78.67,-0.2563,0.0599,0.3161,1896.1222,0.203193,-462.554048,-462.54268,-462.541736,-462.591311,40.856,-2055.6297502131,-2068.9367060671,-2081.9775981051,-1902.5037490151 -gdb_101670,CC(CO)OC(C)CO,2.3518,0.92997,0.8384,2.2616,78.62,-0.2577,0.0589,0.3167,1534.418,0.202933,-462.553455,-462.542206,-462.541262,-462.59076,40.57,-2055.2576373761,-2068.639266801,-2081.680158839,-1902.157991556 -gdb_101671,CCC(C)CC(C)CC,2.74388,0.6878,0.64235,0.0672,100.12,-0.2931,0.0805,0.3736,2011.0387,0.273031,-354.779245,-354.766812,-354.765868,-354.817735,45.279,-2605.942593033,-2623.9144507931,-2640.513318861,-2414.2417310781 -gdb_101672,CCC(C)CC(C)CO,2.8684,0.68048,0.6408,1.3718,93.01,-0.2617,0.079,0.3407,1951.2006,0.249633,-390.701269,-390.689087,-390.688143,-390.739308,44.011,-2420.6787184001,-2437.0303479221,-2452.44322398,-2241.8097879861 -gdb_101673,CCC(C)CC(C)OC,2.68579,0.74213,0.69198,0.9903,93.53,-0.2479,0.0795,0.3275,1872.5165,0.248894,-390.698426,-390.686162,-390.685218,-390.737198,43.732,-2418.894710313,-2435.1948840971,-2450.607760155,-2240.485743996 -gdb_101674,CCC(C)CC(O)CC,2.87159,0.69771,0.6483,1.3006,93.2,-0.2615,0.0715,0.333,1954.3558,0.249306,-390.708611,-390.69641,-390.695466,-390.74697,44.114,-2425.2858894781,-2441.6255963291,-2457.038472387,-2246.617761944 -gdb_101675,CCC(C)CC(O)CO,2.94042,0.69424,0.64665,2.3087,85.74,-0.2554,0.0617,0.3171,1886.2385,0.226602,-426.632039,-426.620414,-426.61947,-426.669931,42.154,-2240.9030374811,-2255.8264565191,-2270.053340567,-2075.0568013441 -gdb_101676,CCC(C)OC(C)CC,1.81121,1.14517,0.80227,0.9299,93.34,-0.2413,0.0831,0.3244,1617.947,0.24873,-390.707033,-390.694957,-390.694013,-390.744538,43.97,-2424.2956802761,-2440.7138257521,-2456.12670181,-2245.091660056 -gdb_101677,CCC(C)OC(C)CO,1.96144,1.16573,0.82065,2.304,85.96,-0.2471,0.0718,0.3189,1531.0241,0.22577,-426.631562,-426.619915,-426.618971,-426.668948,42.158,-2240.603715688,-2255.513329528,-2269.740213576,-2074.439959997 -gdb_101678,CCC(O)CC(C)CO,3.03963,0.68873,0.64509,1.6792,86.1,-0.2609,0.0697,0.3306,1896.6861,0.225829,-426.630365,-426.618368,-426.617423,-426.668471,42.887,-2239.8525874151,-2254.542573105,-2268.768829644,-2074.140638204 -gdb_101679,CCC(O)CC(C)OC,2.82399,0.76076,0.69841,1.4431,86.51,-0.247,0.0721,0.3191,1808.2251,0.225442,-426.627498,-426.615577,-426.614633,-426.665283,42.487,-2238.0535191121,-2252.791195486,-2267.0180795341,-2072.140139512 -gdb_101680,CCC(O)CC(O)CC,4.2573,0.65684,0.59824,2.5351,86.57,-0.249,0.0615,0.3105,1977.5229,0.226743,-426.641472,-426.630016,-426.629072,-426.678256,41.974,-2246.8223298781,-2261.8517979371,-2276.078681985,-2080.280813769 -gdb_101681,CCC(O)CC(O)CO,4.40894,0.65547,0.59673,1.2308,79.13,-0.2579,0.0534,0.3113,1904.0777,0.203931,-462.563829,-462.552897,-462.551953,-462.600043,40.174,-2061.7674157421,-2075.34796552,-2088.3888575581,-1907.9831576031 -gdb_101682,COC(C)CC(C)CO,2.76408,0.74514,0.69091,1.347,86.36,-0.2484,0.0779,0.3263,1800.5043,0.225575,-426.62041,-426.608422,-426.607478,-426.65844,42.433,-2233.6057353201,-2248.3013685911,-2262.528252639,-2067.846095425 -gdb_101683,COC(C)CC(C)OC,2.75393,0.77935,0.72073,1.4692,86.87,-0.2439,0.0772,0.3211,1766.3282,0.224938,-426.61517,-426.603091,-426.602147,-426.65407,42.136,-2230.31758816,-2244.956118112,-2259.18300216,-2065.103881095 -gdb_101684,COC(C)CC(O)CO,2.90879,0.7564,0.69536,3.0562,79.13,-0.2539,0.0619,0.3158,1743.3369,0.202647,-462.550729,-462.539357,-462.538413,-462.588014,40.567,-2053.5470478421,-2066.8514936601,-2079.892385698,-1900.434851842 -gdb_101685,OCC(O)CC(O)CO,4.58048,0.65483,0.59603,1.884,71.64,-0.2577,0.0471,0.3048,1828.5026,0.180907,-498.487203,-498.476715,-498.475771,-498.522964,38.539,-1877.3506782591,-1889.432109036,-1901.287009064,-1736.3970966431 -gdb_101686,CC(CO)CC1(C)CC1,2.58109,0.90824,0.83693,1.2445,89.04,-0.2587,0.0794,0.3381,1563.4141,0.226965,-389.48197,-389.470958,-389.470014,-389.517997,41.135,-2283.409242123,-2298.717951687,-2312.944835735,-2116.648725373 -gdb_101687,CC(CO)CC1(C)CO1,3.40907,0.79869,0.7781,2.6136,82.09,-0.2595,0.0758,0.3353,1594.1299,0.202867,-425.408957,-425.398147,-425.397202,-425.445016,39.504,-2101.2596946571,-2114.917428042,-2127.957692571,-1947.634196295 -gdb_101688,CC(CO)CC1(O)CC1,2.66314,0.92204,0.84016,2.3162,81.83,-0.2386,0.0643,0.3029,1513.5576,0.202887,-425.405856,-425.394922,-425.393978,-425.44219,40.276,-2099.3137892481,-2112.893711517,-2125.934603555,-1945.860855861 -gdb_101689,CC(CO)OC1(C)CC1,2.56588,1.09483,0.89469,2.3789,82.31,-0.2454,0.0758,0.3212,1415.7394,0.203009,-425.407689,-425.397159,-425.396214,-425.443586,39.348,-2100.4640132451,-2114.29744915,-2127.337713679,-1946.736858425 -gdb_101690,CC1(CC(O)CO)CC1,3.50077,0.80097,0.79257,2.4146,81.85,-0.253,0.0562,0.3092,1582.1057,0.204051,-425.411563,-425.401103,-425.400159,-425.447147,39.28,-2102.8949831111,-2116.772344646,-2129.813236684,-1948.971417974 -gdb_101691,CC1(CC(O)CO)CN1,3.34371,0.84532,0.75602,3.4697,78.7,-0.2424,0.0563,0.2987,1569.4957,0.193065,-441.4549,-441.444713,-441.443768,-441.490341,38.163,-1981.4851693001,-1994.644660539,-2007.091929063,-1833.849244343 -gdb_101692,CC1(CC(O)CO)CO1,3.3579,0.85416,0.76208,3.6301,75.07,-0.2578,0.0543,0.3121,1541.207,0.180097,-461.338083,-461.327932,-461.326988,-461.373573,37.532,-1920.4523889421,-1932.745917761,-1944.600817789,-1779.5847760591 -gdb_101693,CCC(C)CC1(C)CC1,3.23294,0.7787,0.7651,0.1469,96.28,-0.2599,0.0806,0.3405,1727.939,0.250366,-353.559916,-353.54866,-353.547716,-353.596302,42.372,-2468.654291486,-2485.5876218511,-2501.000497909,-2289.004112367 -gdb_101694,CCC(C)CC1(C)CO1,2.48925,0.94251,0.85549,1.6791,89.09,-0.2587,0.0817,0.3404,1559.6306,0.226337,-389.487008,-389.475946,-389.475002,-389.523666,40.783,-2286.5706324651,-2301.8479665791,-2316.074850627,-2120.2060738941 -gdb_101695,CCC(C)CC1(O)CC1,3.3822,0.79014,0.76996,1.2213,89.33,-0.2347,0.0681,0.3028,1674.3823,0.226068,-389.483228,-389.471966,-389.471022,-389.519989,41.617,-2284.1986484451,-2299.3504807591,-2313.577364807,-2117.8987233011 -gdb_101696,CCC(C)OC1(C)CC1,2.18534,1.23457,0.8854,0.9804,89.58,-0.2411,0.0853,0.3264,1450.011,0.226065,-389.483919,-389.473014,-389.472069,-389.519828,41.095,-2284.6322571641,-2300.008110191,-2314.23436673,-2117.7976943521 -gdb_101697,CCC(O)CC1(C)CC1,3.22067,0.83096,0.7446,1.3425,89.54,-0.2485,0.0673,0.3159,1677.2955,0.226954,-389.488335,-389.477408,-389.476464,-389.524423,41.077,-2287.4033369081,-2302.7653847371,-2316.992268785,-2120.681098207 -gdb_101698,CCC(O)CC1(C)CO1,3.24991,0.85577,0.76435,2.7822,82.45,-0.2585,0.0643,0.3228,1607.1595,0.202848,-425.415128,-425.404395,-425.40345,-425.451211,39.494,-2105.1320526961,-2118.8381042741,-2131.878368803,-1951.52161455 -gdb_101699,CCC(O)CC1(O)CC1,3.72547,0.82469,0.78741,2.304,82.19,-0.2458,0.0581,0.3039,1590.6737,0.203742,-425.415837,-425.405394,-425.40445,-425.451397,39.384,-2105.5769565771,-2119.464985765,-2132.505877803,-1951.638331224 -gdb_101700,COC(C)CC1(C)CC1,2.46939,1.00116,0.89671,1.1458,89.55,-0.2458,0.0808,0.3266,1507.1455,0.226241,-389.477941,-389.466825,-389.46588,-389.514887,40.822,-2280.881008362,-2296.1244569901,-2310.350713529,-2114.697172383 -gdb_101701,COC(C)CC1(C)CO1,2.64244,0.98981,0.84384,2.6489,82.2,-0.252,0.0769,0.3288,1491.483,0.202237,-425.404949,-425.394053,-425.393109,-425.441632,39.228,-2098.7446385851,-2112.3484061961,-2125.389298234,-1945.5107058391 -gdb_101702,COC(C)CC1(O)CC1,2.53546,1.0243,0.90391,1.3856,82.52,-0.2437,0.0759,0.3196,1450.6201,0.202637,-425.404017,-425.393251,-425.392307,-425.440196,39.647,-2098.1598001971,-2111.8451439781,-2124.886036016,-1944.6096029151 -gdb_101703,OCC(O)CC1(O)CC1,3.77462,0.82904,0.7942,2.3284,74.8,-0.255,0.0481,0.3031,1514.6057,0.180846,-461.33863,-461.328683,-461.327739,-461.373724,37.622,-1920.7956363651,-1933.2171770201,-1945.072077048,-1779.679529918 -gdb_101704,CC(CO)CC1CC1C,3.37101,0.69792,0.64569,1.3356,89.94,-0.2612,0.078,0.3393,1860.1631,0.227207,-389.480639,-389.46946,-389.468516,-389.517591,40.832,-2282.574027644,-2297.7779432051,-2312.004827253,-2116.393956719 -gdb_101705,CC(CO)CC1CC1O,3.39029,0.71551,0.65757,1.0073,82.61,-0.2528,0.0787,0.3315,1772.4853,0.203676,-425.403678,-425.39286,-425.391916,-425.440151,39.523,-2097.9470746461,-2111.599787959,-2124.640679997,-1944.58136501 -gdb_101706,CC(CO)CC1CN1C,3.6095,0.75724,0.69139,2.4529,86.41,-0.2205,0.0752,0.2957,1712.6328,0.215428,-405.51157,-405.50069,-405.499746,-405.547739,39.814,-2153.3793371791,-2167.8816976781,-2181.515585721,-1993.085300674 -gdb_101707,CC(CO)CC1OC1C,3.56957,0.7379,0.67407,1.7821,82.15,-0.2567,0.0721,0.3288,1728.8741,0.202996,-425.408702,-425.39777,-425.396826,-425.445394,39.282,-2101.0996798621,-2114.680857149,-2127.721749187,-1947.8713946971 -gdb_101708,CC(CO)CN1CC1C,3.53937,0.71272,0.66922,1.6062,86.82,-0.2245,0.0755,0.2999,1795.6063,0.215582,-405.516239,-405.505343,-405.504399,-405.55267,39.78,-2156.3091767,-2170.801497055,-2184.435385098,-1996.179547553 -gdb_101709,CC(CO)OC1CC1C,2.68901,0.95877,0.91684,2.0618,82.56,-0.2384,0.0747,0.3131,1452.5224,0.203579,-425.404849,-425.39434,-425.393396,-425.440678,38.888,-2098.6818876851,-2112.528501279,-2125.569393317,-1944.912062253 -gdb_101710,CC(CO)OC1CC1O,2.86125,0.97452,0.89631,2.3689,75.42,-0.2344,0.0621,0.2965,1405.7184,0.179968,-461.326157,-461.315994,-461.31505,-461.362142,37.539,-1912.9687166081,-1925.254715319,-1937.109615347,-1772.41172068 -gdb_101711,CC1CC1CC(O)CO,3.95999,0.71363,0.65836,2.9352,82.49,-0.2533,0.074,0.3273,1771.0974,0.204441,-425.411385,-425.400821,-425.399877,-425.447292,39.069,-2102.7832865091,-2116.5953871081,-2129.636279146,-1949.0624067791 -gdb_101712,CC1CN1CC(O)CO,4.05572,0.73662,0.67415,3.2851,79.59,-0.2279,0.0583,0.2862,1716.3531,0.19236,-441.443417,-441.433062,-441.432118,-441.479271,38.004,-1974.2794834531,-1987.3335531801,-1999.781449213,-1826.902719713 -gdb_101713,CC1NC1CC(O)CO,3.53427,0.82501,0.80047,4.5508,78.89,-0.2458,0.0591,0.305,1540.7752,0.194303,-441.459577,-441.44976,-441.448816,-441.494697,36.924,-1984.4200288931,-1997.8116984621,-2010.259594495,-1836.582673547 -gdb_101714,CC1OC1CC(O)CO,3.64015,0.82586,0.79832,3.7308,75.15,-0.2543,0.0737,0.328,1523.0868,0.181243,-461.341967,-461.332112,-461.331168,-461.3772,36.579,-1922.8896338981,-1935.3689053811,-1947.223805409,-1781.8607512021 -gdb_101715,CCC(C)CC1CC1C,3.55951,0.69813,0.63113,0.1652,96.98,-0.2597,0.0879,0.3476,1936.4736,0.250575,-353.558598,-353.547194,-353.54625,-353.5957,42.11,-2467.8272346241,-2484.6676936571,-2500.080569715,-2288.6263519491 -gdb_101716,CCC(C)CC1CC1O,3.6321,0.70689,0.64025,1.2851,89.76,-0.2507,0.0812,0.3319,1858.5009,0.22698,-389.481063,-389.469987,-389.469043,-389.517835,40.831,-2282.8400914601,-2298.1086404481,-2312.335524496,-2116.5470689151 -gdb_101717,CCC(C)CC1CN1C,2.96279,0.78656,0.72342,1.2368,93.52,-0.2192,0.0776,0.2968,1753.2017,0.238982,-369.589801,-369.578664,-369.577719,-369.626706,41.021,-2338.8032266071,-2354.9220502901,-2369.741302834,-2165.8560986261 -gdb_101718,CCC(C)CC1OC1C,3.87152,0.7004,0.6523,1.7293,90.25,-0.2573,0.0879,0.3452,1863.996,0.226495,-389.487428,-389.476249,-389.475304,-389.524573,40.512,-2286.8341862451,-2302.0381018061,-2316.264358345,-2120.775224557 -gdb_101719,CCC(C)OC1CC1C,2.47634,0.96722,0.78829,0.9035,90.26,-0.2324,0.0867,0.3191,1610.6851,0.226204,-389.482859,-389.471736,-389.470792,-389.519775,40.739,-2283.9670976241,-2299.2061536891,-2313.433037737,-2117.764436375 -gdb_101720,CCC(C)OC1CC1O,2.24266,1.17069,0.89751,1.6887,82.71,-0.2258,0.0724,0.2981,1417.3386,0.202971,-425.403777,-425.393197,-425.392253,-425.439665,39.256,-2098.0091980371,-2111.811258492,-2124.85215053,-1944.276395636 -gdb_101721,CCC(O)CC1CC1C,3.82795,0.70743,0.64572,1.3788,89.93,-0.2514,0.0706,0.322,1868.1448,0.226745,-389.486207,-389.474935,-389.47399,-389.523555,41.038,-2286.067997756,-2301.21355498,-2315.439811519,-2120.136420395 -gdb_101722,CCC(O)CC1CC1O,3.16443,0.78507,0.7191,1.9293,82.8,-0.2491,0.0741,0.3233,1695.9895,0.20353,-425.410915,-425.400148,-425.399204,-425.447447,39.573,-2102.4883572791,-2116.173073551,-2129.213965589,-1949.159670674 -gdb_101723,CCC(O)CC1CN1C,3.22076,0.77444,0.71447,2.509,86.68,-0.2199,0.0669,0.2868,1727.2045,0.215273,-405.518133,-405.507252,-405.506307,-405.554596,39.855,-2157.497678746,-2171.999411736,-2185.63267227,-1997.388129887 -gdb_101724,CCC(O)CC1OC1C,3.61015,0.81634,0.79241,2.6136,82.71,-0.253,0.0774,0.3304,1600.8601,0.20415,-425.418386,-425.408043,-425.407099,-425.454203,38.283,-2107.1764770181,-2121.1272571061,-2134.168149144,-1953.399121478 -gdb_101725,CCC(O)CN1CC1C,3.29067,0.76396,0.69393,1.6137,87.02,-0.2246,0.0772,0.3018,1761.6361,0.215212,-405.521456,-405.510511,-405.509566,-405.558002,39.966,-2159.5828911531,-2174.044463567,-2187.677724101,-1999.525425541 -gdb_101726,CN1CC1CC(O)CO,3.35343,0.76877,0.71205,2.5646,79.32,-0.2265,0.0577,0.2843,1663.3418,0.192506,-441.44115,-441.430834,-441.42989,-441.477055,37.92,-1972.85692055,-1985.9354631281,-1998.383359161,-1825.512159769 -gdb_101727,COC(C)CC1CC1C,3.07586,0.79053,0.69646,0.9366,90.45,-0.2471,0.0862,0.3333,1768.5086,0.226605,-389.477344,-389.46615,-389.465206,-389.514443,40.525,-2280.5063854891,-2295.7008884151,-2309.927772463,-2114.4185583871 -gdb_101728,COC(C)CC1CC1O,3.12479,0.8113,0.70699,1.8012,83.13,-0.2458,0.0827,0.3285,1682.4822,0.203107,-425.400223,-425.389402,-425.388458,-425.436887,39.188,-2095.7790310511,-2109.4298618371,-2122.470753875,-1942.533175634 -gdb_101729,COC(C)CC1CN1C,2.57383,1.01408,0.83961,1.8525,86.91,-0.2145,0.0808,0.2953,1513.1435,0.214876,-405.508458,-405.49752,-405.496576,-405.545006,39.474,-2151.4265291711,-2165.8924941481,-2179.526382191,-1991.370318577 -gdb_101730,COC(C)CC1OC1C,3.20987,0.81357,0.71079,1.1106,83.53,-0.2498,0.0855,0.3352,1698.6086,0.202457,-425.405713,-425.394714,-425.393769,-425.442854,38.983,-2099.2240554611,-2112.7631896451,-2125.8034541741,-1946.2775218371 -gdb_101731,COC(C)CN1CC1C,2.85428,0.86195,0.71819,1.242,87.12,-0.2231,0.0891,0.3123,1678.2765,0.214749,-405.509929,-405.498902,-405.497958,-405.546832,39.594,-2152.3495949101,-2166.759711586,-2180.393599629,-1992.5161500111 -gdb_101732,OCC(O)CC1CC1O,3.99884,0.72697,0.67077,3.8038,75.28,-0.2522,0.072,0.3242,1688.8819,0.180855,-461.333782,-461.32355,-461.322605,-461.369369,37.784,-1917.7534727331,-1929.9961733231,-1941.850445842,-1776.946728223 -gdb_101733,CC(CO)CC1CCC1,3.89001,0.67124,0.6639,1.2778,89.65,-0.2624,0.077,0.3395,1842.4254,0.228276,-389.482029,-389.47139,-389.470445,-389.518494,39.129,-2283.4462651541,-2298.989035575,-2313.215292114,-2116.960597346 -gdb_101734,CC(CO)CC1CCO1,4.40415,0.71924,0.64903,2.0882,82.54,-0.2456,0.0742,0.3198,1758.4504,0.204569,-425.406259,-425.395849,-425.394904,-425.442755,37.389,-2099.566675375,-2113.47541236,-2126.515676889,-1946.215398446 -gdb_101735,CC(CO)CC1COC1,3.8755,0.67949,0.66471,2.4765,81.87,-0.2418,0.0722,0.3139,1777.7452,0.204507,-425.40002,-425.389486,-425.388542,-425.437074,37.289,-2095.6516467241,-2109.482572593,-2122.523464631,-1942.650519817 -gdb_101736,CC(CO)OC1CCC1,3.32077,0.82564,0.78552,2.272,82.88,-0.2486,0.0757,0.3243,1596.9162,0.204676,-425.409892,-425.399761,-425.398817,-425.446086,37.259,-2101.8464155721,-2115.9302275681,-2128.971119606,-1948.305630925 -gdb_101737,CC(CO)OC1COC1,3.32242,0.8315,0.78858,1.7927,75.31,-0.2517,0.0614,0.3131,1539.45,0.180734,-461.325185,-461.315175,-461.314231,-461.36167,35.511,-1912.3587778601,-1924.740785448,-1936.595685476,-1772.115536432 -gdb_101738,CCC(C)CC1CCC1,4.21399,0.68434,0.61966,0.1085,96.96,-0.2778,0.0821,0.3599,1940.2979,0.251557,-353.55905,-353.54814,-353.547196,-353.59599,40.457,-2468.1108686921,-2485.2613171711,-2500.674193229,-2288.808329559 -gdb_101739,CCC(C)CC1CCO1,3.64031,0.71754,0.70035,1.5156,89.87,-0.2403,0.0799,0.3202,1800.1502,0.228039,-389.483731,-389.47307,-389.472125,-389.520634,38.619,-2284.514285472,-2300.0432506951,-2314.269507234,-2118.303466606 -gdb_101740,CCC(C)CC1COC1,4.36616,0.68663,0.62488,2.0544,89,-0.2407,0.0691,0.3098,1869.3519,0.22807,-389.477403,-389.466782,-389.465838,-389.513936,38.511,-2280.54340852,-2296.0974741031,-2310.324358151,-2114.1004113241 -gdb_101741,CCC(C)OC1CCC1,2.95252,0.90316,0.72879,0.9057,90.42,-0.2412,0.0813,0.3225,1666.5405,0.227451,-389.48719,-389.476605,-389.475661,-389.52378,39.043,-2286.684839103,-2302.2614950101,-2316.488379058,-2120.27760992 -gdb_101742,CCC(C)OC1COC1,3.04158,0.89837,0.73088,2.3297,82.65,-0.2448,0.0678,0.3127,1611.3736,0.203588,-425.403437,-425.393027,-425.392082,-425.439952,37.269,-2097.7958449771,-2111.7045819621,-2124.7448464911,-1944.456490719 -gdb_101743,CCC(O)CC1CCC1,4.51359,0.70628,0.64181,1.3038,89.93,-0.2566,0.0691,0.3257,1851.9412,0.228129,-389.488328,-389.477775,-389.476831,-389.524409,39.187,-2287.3989443451,-2302.99568054,-2317.222564588,-2120.672313081 -gdb_101744,CCC(O)CC1CCO1,4.05105,0.71113,0.70251,2.686,82.84,-0.2389,0.0695,0.3084,1757.7064,0.204223,-425.412256,-425.401796,-425.400852,-425.448853,37.524,-2103.3298468481,-2117.207208383,-2130.248100421,-1950.041948328 -gdb_101745,CCC(O)CC1COC1,4.66478,0.7098,0.64768,2.5731,82.15,-0.239,0.0602,0.2992,1782.1414,0.204428,-425.40704,-425.396675,-425.395731,-425.443275,37.329,-2100.0567599041,-2113.9937347941,-2127.034626832,-1946.5417031261 -gdb_101746,COC(C)CC1CCC1,3.03989,0.81335,0.73446,1.0089,90.1,-0.248,0.0824,0.3304,1709.2966,0.227656,-389.478544,-389.467875,-389.466931,-389.515214,38.833,-2281.259396289,-2296.78334144,-2311.010225488,-2114.9023678261 -gdb_101747,COC(C)CC1CCO1,3.65371,0.75405,0.73406,0.9556,83.19,-0.2438,0.0796,0.3234,1693.826,0.203982,-425.40047,-425.389964,-425.38902,-425.437506,37.064,-2095.9340257741,-2109.7825218951,-2122.823413933,-1942.9216037051 -gdb_101748,COC(C)CC1COC1,3.18411,0.80205,0.73405,2.3327,82.35,-0.2397,0.0754,0.3151,1657.6355,0.203934,-425.396699,-425.386167,-425.385223,-425.433793,36.97,-2093.5676893351,-2107.3998702221,-2120.44076226,-1940.591662788 -gdb_101749,OCC(O)CC1CCC1,4.62829,0.70743,0.64162,2.3315,82.43,-0.2534,0.0585,0.3119,1776.5712,0.20549,-425.41173,-425.401774,-425.40083,-425.447167,37.21,-2102.999777114,-2117.193403185,-2130.234295223,-1948.983968154 -gdb_101750,OCC(O)CC1CCO1,4.23552,0.70826,0.70235,3.801,75.46,-0.2462,0.0594,0.3056,1687.7211,0.181568,-461.335187,-461.325344,-461.3244,-461.371034,35.538,-1918.6351228781,-1931.121924469,-1942.976824497,-1777.9915307081 -gdb_101751,OCC(O)CC1COC1,4.77484,0.70989,0.64665,1.1646,74.77,-0.2467,0.0491,0.2957,1709.2396,0.181675,-461.329754,-461.319946,-461.319002,-461.365411,35.416,-1915.2258664811,-1927.7346308871,-1939.589530915,-1774.463047601 -gdb_101752,CC#CCCC(C)CO,4.96394,0.49209,0.46416,1.4405,92.09,-0.2398,0.0636,0.3034,2393.068,0.202486,-388.271331,-388.259323,-388.258378,-388.310981,41.01,-2151.573993786,-2164.4805988981,-2177.520863427,-2000.4579039151 -gdb_101753,CC#CCCC(O)CO,5.72514,0.48987,0.46783,2.3575,84.68,-0.2437,0.0562,0.2999,2335.9123,0.179654,-424.201216,-424.189883,-424.188938,-424.240251,39.067,-1971.2429674021,-1982.7954080921,-1994.6496806111,-1832.8558975961 -gdb_101754,CC#CCOC(C)CO,3.35493,0.63303,0.5701,2.2859,85.33,-0.2464,0.0355,0.2819,2012.8766,0.178797,-424.189965,-424.178461,-424.177516,-424.229763,38.976,-1964.182863643,-1975.6280002941,-1987.4822728131,-1826.274583204 -gdb_101755,CCC(C)CCC#CC,4.66788,0.49574,0.46581,0.1924,99.51,-0.2385,0.0654,0.3039,2467.1551,0.226073,-352.349067,-352.336896,-352.335952,-352.388771,42.203,-2336.687266259,-2351.2693204011,-2365.496204449,-2172.4901237741 -gdb_101756,CCC(C)OCC#CC,2.87338,0.65668,0.56288,0.763,92.64,-0.2398,0.0433,0.2831,2073.7559,0.201636,-388.267209,-388.255258,-388.254314,-388.306699,40.778,-2148.987401688,-2161.9297748131,-2174.970666851,-1997.770910377 -gdb_101757,CCC(O)CCC#CC,5.44599,0.49286,0.46956,1.5022,92.31,-0.2375,0.0652,0.3026,2411.1731,0.202396,-388.278227,-388.266324,-388.26538,-388.317817,41.008,-2155.9012958501,-2168.873789407,-2181.914681445,-2004.747555439 -gdb_101758,COC(C)CCC#CC,4.15429,0.54948,0.50376,1.1389,92.78,-0.2348,0.0671,0.302,2265.1224,0.201941,-388.26802,-388.256032,-388.255088,-388.307952,40.66,-2149.496311487,-2162.4154667791,-2175.456358817,-1998.5571791541 -gdb_101759,CC(=N)OCC(O)CO,4.55535,0.67309,0.61153,3.6358,73.68,-0.2604,0.0231,0.2835,1814.3168,0.168667,-477.425732,-477.415048,-477.414104,-477.462603,37.501,-1826.848753939,-1837.9186402081,-1849.180544231,-1693.2251049521 -gdb_101760,CC(=O)CCC(O)CO,4.551,0.59675,0.56419,2.2601,75.99,-0.248,-0.0132,0.2347,1973.7507,0.179053,-461.38203,-461.371033,-461.370089,-461.419733,38.569,-1948.0295269651,-1959.79218317,-1971.647083198,-1808.550591499 -gdb_101761,CC(=O)NCC(O)CO,4.14708,0.65887,0.5988,3.4193,73.78,-0.2459,0.0319,0.2778,1846.7535,0.168848,-477.450652,-477.439811,-477.438867,-477.488927,37.665,-1842.486278219,-1853.4576455751,-1864.719549598,-1709.743651868 -gdb_101762,CC(=O)OCC(O)CO,4.27054,0.77901,0.70489,3.813,69.21,-0.2557,-0.0069,0.2489,1603.2654,0.156795,-497.332294,-497.322048,-497.321103,-497.368801,35.911,-1780.4865064921,-1790.942688959,-1801.610969468,-1653.3720083621 -gdb_101763,CC(C[NH3+])CCC([O-])=O,2.60345,0.9705,0.76564,6.9899,79.12,-0.2356,0.0378,0.2734,1525.8495,0.194531,-441.526871,-441.516764,-441.51582,-441.562385,37.136,-2026.6476195391,-2039.8573114981,-2052.3052075311,-1879.0575027391 -gdb_101764,CC(CN)[NH2+]CC([O-])=O,3.31928,0.80717,0.74916,6.7905,75.79,-0.2366,0.0294,0.2659,1579.2688,0.182862,-457.570605,-457.56044,-457.559496,-457.60649,36.885,-1905.486926801,-1917.7710429851,-1929.625943013,-1764.506989807 -gdb_101765,CC(C[NH3+])OCC([O-])=O,2.42602,1.11433,0.83013,6.1998,72.58,-0.2377,0.0336,0.2713,1404.4832,0.169763,-477.451198,-477.441226,-477.440282,-477.486518,36.162,-1842.8288981331,-1854.34557081,-1865.6074748331,-1708.2319826871 -gdb_101766,CC(CO)CCC(C)=O,4.10648,0.59848,0.54878,1.2593,83.14,-0.2424,-0.0077,0.2347,2043.9591,0.201873,-425.451985,-425.440301,-425.439357,-425.490566,40.517,-2128.2601519091,-2141.369442428,-2154.410334466,-1976.217231245 -gdb_101767,CC(CO)CCC(N)=O,4.12677,0.61053,0.54921,2.3007,79.57,-0.2444,0.0344,0.2788,1986.7509,0.19174,-441.522955,-441.511415,-441.510471,-441.56135,40.16,-2024.1902942951,-2036.500765857,-2048.94866189,-1878.4080309241 -gdb_101768,CC(CO)CNC(C)=O,4.18268,0.65754,0.65013,2.9281,80.33,-0.2413,0.0373,0.2786,1816.5827,0.191528,-441.521183,-441.509602,-441.508658,-441.560007,39.808,-2023.0783483471,-2035.36309204,-2047.810988073,-1877.565286337 -gdb_101769,CC(CO)CNC(N)=O,3.7909,0.67255,0.6077,2.7445,76.73,-0.2442,0.0566,0.3008,1833.5057,0.1814,-457.582285,-457.571226,-457.570281,-457.619922,39.238,-1912.8162319211,-1924.5393550591,-1936.3936275781,-1772.935690695 -gdb_101770,CC(CO)COC(C)=N,4.14511,0.66314,0.60642,0.4208,80.89,-0.2583,0.0352,0.2935,1877.6213,0.191507,-441.496392,-441.485118,-441.484174,-441.53392,39.276,-2007.5217727281,-2019.999161684,-2032.447057717,-1861.195459054 -gdb_101771,CC(CO)COC(C)=O,4.22956,0.65929,0.60493,1.2428,76.46,-0.2668,0.0182,0.285,1858.0215,0.179003,-461.40114,-461.389833,-461.388889,-461.439395,38.46,-1960.0212239551,-1971.58935237,-1983.444252398,-1820.8886734571 -gdb_101772,CC(CO)COC(N)=O,4.37221,0.66111,0.60727,1.3357,72.56,-0.2656,0.058,0.3236,1814.4655,0.168842,-477.465101,-477.45419,-477.453246,-477.502532,38.035,-1851.5531557601,-1862.480597486,-1873.742501509,-1718.280911813 -gdb_101773,CC(CO)[NH2+]CC([O-])=O,3.27126,0.81115,0.73003,5.7422,71.93,-0.2411,0.0251,0.2662,1572.2681,0.169753,-477.446755,-477.436496,-477.435552,-477.483128,36.474,-1840.0408756461,-1851.37745324,-1862.639357263,-1706.104727177 -gdb_101774,CC(CO)OCC(C)=O,2.63273,1.07611,0.94321,4.4722,76.24,-0.2412,-0.0271,0.2141,1366.5799,0.178848,-461.370522,-461.359794,-461.35885,-461.407525,37.937,-1940.8081533931,-1952.739609519,-1964.594509547,-1800.889961627 -gdb_101775,CC(CO)OCC(N)=O,2.70415,1.12584,0.90341,4.1511,73.05,-0.2337,0.0054,0.2391,1336.533,0.169679,-477.443542,-477.433324,-477.432379,-477.479457,36.937,-1838.0246892291,-1849.386994692,-1860.648271206,-1703.8011416381 -gdb_101776,CCC(C)CCC(C)=O,3.9448,0.60074,0.54967,2.5068,90.4,-0.2412,-0.0067,0.2344,2119.3586,0.225281,-389.529679,-389.517745,-389.516801,-389.568761,41.78,-2313.3470690041,-2328.0772152701,-2342.304099318,-2148.5035922491 -gdb_101777,CCC(C)CCC(N)=O,3.94914,0.61445,0.55087,3.3292,86.88,-0.2431,0.0357,0.2788,2058.5932,0.215249,-405.600586,-405.588839,-405.587895,-405.639116,41.376,-2209.2376783231,-2223.1959885191,-2236.829876562,-2050.4251905671 -gdb_101778,CCC(C)CNC(C)=O,4.12071,0.65468,0.64696,3.4425,87.67,-0.2402,0.0381,0.2783,1896.8646,0.215055,-405.599833,-405.58807,-405.587126,-405.63892,41.015,-2208.765164046,-2222.7134340981,-2236.347322141,-2050.302198803 -gdb_101779,CCC(C)CNC(N)=O,3.40432,0.7295,0.67444,3.4092,83.26,-0.244,0.0568,0.3008,1779.6479,0.204826,-421.661147,-421.649862,-421.648918,-421.698631,40.596,-2098.6360795281,-2111.9951186291,-2125.036010667,-1945.544591325 -gdb_101780,CCC(C)COC(C)=O,4.10394,0.66059,0.60606,2.0041,83.68,-0.2652,0.0196,0.2848,1930.1349,0.202581,-425.480149,-425.46867,-425.467726,-425.518482,39.679,-2145.9333153851,-2159.171245249,-2172.2121372871,-1993.7347724891 -gdb_101781,CCC(C)COC(N)=O,4.24747,0.6623,0.60933,2.4568,79.77,-0.2642,0.0589,0.323,1885.2159,0.192426,-441.54405,-441.53297,-441.532026,-441.581647,39.231,-2037.4275966501,-2050.026722352,-2062.474618385,-1891.144581097 -gdb_101782,CCC(C)[NH2+]CC([O-])=O,2.37516,0.98849,0.77206,5.3511,78.97,-0.2444,0.0222,0.2667,1538.0066,0.19304,-441.524127,-441.513628,-441.512684,-441.560653,37.893,-2024.9257348431,-2037.8894432741,-2050.337339307,-1877.970657151 -gdb_101783,CCC(C)OCC(C)=O,2.62435,0.8582,0.68399,3.3494,84.07,-0.243,-0.0095,0.2335,1734.1395,0.20093,-425.447189,-425.435573,-425.434629,-425.485662,40.291,-2125.2506187451,-2138.402579876,-2151.443471914,-1973.139927109 -gdb_101784,CCC(C)OCC(N)=O,2.3969,1.01975,0.78947,3.3806,79.3,-0.2334,0.034,0.2675,1512.759,0.191871,-441.522644,-441.511687,-441.510743,-441.559336,39.53,-2023.9951389961,-2036.671448305,-2049.119344338,-1877.144227798 -gdb_101785,CCC([NH3+])CCC([O-])=O,4.17159,0.7265,0.64859,7.0544,79.65,-0.236,0.0377,0.2738,1747.9255,0.194044,-441.532604,-441.522353,-441.521409,-441.568497,37.37,-2030.2451286361,-2043.3644592991,-2055.8123553321,-1882.8928377471 -gdb_101786,CCC(O)CCC(C)=O,4.39458,0.6,0.56513,1.2548,83.47,-0.2417,-0.0064,0.2353,2047.8773,0.201817,-425.459088,-425.447532,-425.446587,-425.497345,40.49,-2132.7173483361,-2145.9069600071,-2158.947224536,-1980.471114756 -gdb_101787,CCC(O)CCC(N)=O,4.50229,0.59881,0.57931,2.2808,79.93,-0.2441,0.036,0.2801,1986.2325,0.191873,-441.53014,-441.51883,-441.517886,-441.567936,40.023,-2028.6989464601,-2041.153745092,-2053.601641125,-1882.540805198 -gdb_101788,CCC(O)CNC(C)=O,3.98334,0.66397,0.60342,3.1716,81.17,-0.2384,0.0392,0.2777,1911.4373,0.191675,-441.529347,-441.517952,-441.517008,-441.568388,39.531,-2028.201331823,-2040.60279219,-2053.050688223,-1882.824439266 -gdb_101789,CCC(O)CNC(N)=O,4.48433,0.64714,0.58546,2.6359,76.92,-0.2403,0.0607,0.301,1907.1582,0.181627,-457.59047,-457.579664,-457.578719,-457.627235,38.892,-1917.952393086,-1929.8342760011,-1941.68854852,-1777.524664012 -gdb_101790,CCC(O)COC(C)=N,3.16198,0.74988,0.64118,2.2061,80.81,-0.263,0.0316,0.2945,1806.6316,0.191423,-441.500797,-441.489604,-441.48866,-441.53826,39.324,-2010.2859498731,-2022.814167058,-2035.262063091,-1863.918848114 -gdb_101791,CCC(O)COC(C)=O,3.19484,0.74622,0.64173,2.0462,76.36,-0.2695,0.0144,0.2839,1784.1617,0.178962,-461.405375,-461.394163,-461.393219,-461.443628,38.484,-1962.6787245701,-1974.30646634,-1986.161366368,-1823.5449190541 -gdb_101792,CCC(O)COC(N)=O,3.22637,0.75347,0.65497,2.3162,72.44,-0.268,0.0543,0.3223,1728.7227,0.168819,-477.469394,-477.458588,-477.457644,-477.507144,38.041,-1854.2470518971,-1865.240382068,-1876.502286091,-1721.174983321 -gdb_101793,CC[NH+](C)CCC([O-])=O,2.9913,0.88234,0.79616,6.1106,79.82,-0.2467,0.03,0.2767,1538.0029,0.193317,-441.518318,-441.508071,-441.507127,-441.554295,37.006,-2021.2805350621,-2034.4023757611,-2046.8502717941,-1873.9809549291 -gdb_101794,C[NH2+]C(C)CCC([O-])=O,2.66948,0.95427,0.75576,6.8118,79.59,-0.2349,0.0377,0.2726,1547.0686,0.193622,-441.525257,-441.514962,-441.514017,-441.56112,37.231,-2025.6348200131,-2038.7265402801,-2051.1738088041,-1878.2637038541 -gdb_101795,COC(C)CCC(C)=O,3.14151,0.71072,0.60774,2.9946,83.71,-0.2393,-0.0043,0.235,1898.8204,0.201193,-425.448911,-425.437193,-425.436248,-425.487946,40.226,-2126.3311892431,-2139.4191444561,-2152.459408985,-1974.5731576651 -gdb_101796,COC(C)CCC(N)=O,2.79288,0.90752,0.76147,5.1022,79.5,-0.2264,0.0472,0.2736,1562.6258,0.192253,-441.51991,-441.508871,-441.507927,-441.557269,39.11,-2022.2795293901,-2034.9043829611,-2047.352278994,-1875.8471666951 -gdb_101797,COC(C)CNC(C)=O,2.92113,0.8061,0.67191,3.5618,81.3,-0.2379,0.0409,0.2788,1738.0869,0.191258,-441.519552,-441.508093,-441.507149,-441.558215,39.289,-2022.054881168,-2034.416180959,-2046.864076992,-1876.4407902091 -gdb_101798,COC(C)CNC(N)=O,3.159,0.77775,0.64574,3.9281,77.37,-0.2389,0.0639,0.3028,1746.3183,0.181047,-457.5805,-457.569529,-457.568584,-457.617782,38.756,-1911.696128356,-1923.4744722861,-1935.328744805,-1771.592821435 -gdb_101799,COC(C)COC(C)=N,3.27694,0.74966,0.74643,1.2425,81.36,-0.2496,0.0368,0.2864,1702.8897,0.190964,-441.489405,-441.478159,-441.477214,-441.527176,38.849,-2003.137367345,-2015.6323265531,-2028.079595077,-1856.963538358 -gdb_101800,COC(C)COC(C)=O,3.33084,0.74569,0.74297,2.4814,76.86,-0.2566,0.0199,0.2765,1684.0277,0.178487,-461.394216,-461.382938,-461.381994,-461.432899,38.008,-1955.676351639,-1967.262677815,-1979.117577843,-1816.8123749931 -gdb_101801,COC(C)COC(N)=O,3.56782,0.74534,0.73463,2.363,73.04,-0.255,0.0583,0.3133,1651.48,0.168456,-477.458176,-477.447361,-477.446417,-477.496105,37.482,-1847.2076559351,-1858.1953385251,-1869.4572425481,-1714.24791147 -gdb_101802,NC(=O)CCC(O)CO,4.667,0.5965,0.57903,3.4422,72.44,-0.2501,0.0296,0.2797,1910.0092,0.169085,-477.453284,-477.442499,-477.441555,-477.490561,38.12,-1844.137881907,-1855.1443897671,-1866.40629379,-1710.7690015741 -gdb_101803,NC(=O)NCC(O)CO,4.671,0.64296,0.58276,2.8656,69.47,-0.2475,0.0507,0.2982,1837.3692,0.158715,-493.512035,-493.501737,-493.500793,-493.548359,37.062,-1732.4004918221,-1742.823416312,-1753.49232433,-1604.810969379 -gdb_101804,NC(=O)OCC(O)CO,4.44962,0.7927,0.73416,4.3738,65.42,-0.2497,0.0368,0.2865,1525.541,0.146775,-513.397813,-513.387977,-513.387032,-513.433287,35.437,-1672.9960973191,-1682.820378223,-1692.895662727,-1551.610756359 -gdb_101805,[NH3+]C(CO)CCC([O-])=O,4.22303,0.72997,0.64925,6.576,72.37,-0.2387,0.0335,0.2722,1674.2572,0.170842,-477.45472,-477.444814,-477.44387,-477.490233,35.908,-1845.0389848311,-1856.5970731021,-1867.858977125,-1710.5631786221 -gdb_101806,NCC([NH3+])CCC([O-])=O,4.19457,0.73428,0.65335,7.9186,76.15,-0.2343,0.0383,0.2726,1699.3323,0.18362,-457.576561,-457.566544,-457.5656,-457.612133,36.589,-1909.2243704051,-1921.6013579211,-1933.4562579491,-1768.048023094 -gdb_101807,[NH3+]CC(O)CCC([O-])=O,4.68765,0.62482,0.56773,22.9605,86.34,-0.1287,-0.0499,0.0787,1883.8126,0.169633,-477.353919,-477.343626,-477.342682,-477.390913,36.502,-1781.7854501221,-1793.1006924101,-1804.362596433,-1648.2389847421 -gdb_101808,CC(C)CCC(C)CO,3.69728,0.56524,0.54914,1.3438,93.28,-0.2624,0.0787,0.3411,2186.4163,0.249397,-390.703567,-390.691364,-390.69042,-390.741762,44.021,-2422.1207340821,-2438.4591859151,-2453.872061973,-2243.3496950721 -gdb_101809,CC(C)CCC(O)CO,4.00072,0.56865,0.55585,2.4126,85.97,-0.2549,0.0622,0.3171,2123.3083,0.226588,-426.633358,-426.6218,-426.620856,-426.670886,42.084,-2241.7307218521,-2256.6961839931,-2270.923068041,-2075.6560724391 -gdb_101810,CC(C)COC(C)CO,2.90446,0.76357,0.66742,2.1521,86.42,-0.2536,0.0776,0.3312,1820.3309,0.226065,-426.629612,-426.617974,-426.617029,-426.667211,41.961,-2239.3800731381,-2254.295334559,-2268.521591098,-2073.349976864 -gdb_101811,CC(C)OCC(C)CO,3.75101,0.64388,0.57518,2.2106,86.93,-0.2471,0.0764,0.3235,2012.5273,0.225212,-426.626092,-426.614056,-426.613112,-426.66443,42.557,-2237.1712414581,-2251.836754297,-2266.063638345,-2071.604874335 -gdb_101812,CC(C)OCC(O)CO,4.15332,0.62782,0.61546,3.3469,79.63,-0.2564,0.0726,0.329,1926.7543,0.202658,-462.556875,-462.545516,-462.544572,-462.594392,40.624,-2057.4037181561,-2070.7163215911,-2083.7572136291,-1904.4371042441 -gdb_101813,CC(O)CCC(C)CO,3.71429,0.59112,0.53322,0.0827,86.2,-0.2622,0.0729,0.3351,2124.6263,0.225969,-426.6306,-426.618711,-426.617767,-426.668346,42.787,-2240.0000520301,-2254.7578086921,-2268.98469274,-2074.062199579 -gdb_101814,CC(O)CCC(O)CO,4.08728,0.58836,0.53455,2.2855,78.95,-0.2548,0.0606,0.3154,2074.4338,0.203008,-462.560677,-462.549386,-462.548442,-462.59789,40.911,-2059.7895073741,-2073.1447814211,-2086.185673459,-1906.6321307261 -gdb_101815,CC(O)COC(C)CO,2.53872,0.8665,0.79332,2.3503,78.82,-0.261,0.0579,0.3189,1596.9252,0.202874,-462.555112,-462.543845,-462.5429,-462.59243,40.538,-2056.2974197891,-2069.667754052,-2082.708018581,-1903.205931586 -gdb_101816,CCC(C)CCC(C)C,3.48491,0.58986,0.52957,0.0553,100.61,-0.292,0.0823,0.3743,2269.1945,0.272888,-354.781123,-354.76869,-354.767746,-354.819752,45.264,-2607.121054935,-2625.0929126951,-2641.691780763,-2415.507416731 -gdb_101817,CCC(C)CCC(C)O,3.79768,0.56939,0.55551,1.4177,93.73,-0.2612,0.0738,0.335,2194.9713,0.249359,-390.707909,-390.695741,-390.694797,-390.746212,44.047,-2424.84537816,-2441.2057928081,-2456.618668866,-2246.1421101221 -gdb_101818,CCC(C)COC(C)C,3.70716,0.61492,0.60604,0.946,94.1,-0.246,0.085,0.331,2078.7703,0.248743,-390.705143,-390.69293,-390.691985,-390.74362,43.796,-2423.1096882661,-2439.4418650091,-2454.854113558,-2244.5156067941 -gdb_101819,CCC(C)OCC(C)C,2.51273,0.75907,0.68871,0.8677,93.72,-0.2467,0.0851,0.3317,1880.5014,0.248702,-390.70709,-390.694904,-390.69396,-390.745415,43.823,-2424.331448289,-2440.6805677751,-2456.093443833,-2245.641985449 -gdb_101820,CCC(C)OCC(C)O,2.50429,0.81187,0.6538,1.6675,86.41,-0.2515,0.0755,0.327,1814.0164,0.225144,-426.630896,-426.618931,-426.617987,-426.669303,42.67,-2240.1857946941,-2254.895860672,-2269.1227447201,-2074.662725692 -gdb_101821,CCC(O)CCC(C)C,3.8045,0.59131,0.53503,1.4023,93.56,-0.2613,0.0714,0.3328,2209.3268,0.249335,-390.710149,-390.698045,-390.697101,-390.748082,44.032,-2426.2509983201,-2442.651573544,-2458.064449602,-2247.315551952 -gdb_101822,CCC(O)CCC(C)O,4.09026,0.57716,0.56791,0.1107,86.33,-0.2582,0.0694,0.3277,2117.1524,0.225874,-426.637293,-426.625475,-426.624531,-426.674929,42.805,-2244.1999697671,-2259.002279568,-2273.229163616,-2078.193091326 -gdb_101823,CCC(O)COC(C)C,2.96294,0.7223,0.60926,1.9268,86.78,-0.2515,0.0737,0.3252,1938.8861,0.225252,-426.631053,-426.619146,-426.618202,-426.669212,42.56,-2240.2843136071,-2255.030775107,-2269.257659155,-2074.605622373 -gdb_101824,COC(C)CCC(C)C,2.87076,0.69233,0.58403,1.0056,93.86,-0.2478,0.0853,0.3331,2046.7216,0.248852,-390.700017,-390.687822,-390.686877,-390.738425,43.686,-2419.8930771321,-2436.2365490371,-2451.648797586,-2241.2556975391 -gdb_101825,COC(C)CCC(C)O,3.00049,0.68572,0.5843,1.8873,86.71,-0.2488,0.0759,0.3247,1992.742,0.225257,-426.627262,-426.615333,-426.614388,-426.665302,42.513,-2237.905426988,-2252.6380832901,-2266.864339829,-2072.1520621831 -gdb_101826,COC(C)COC(C)C,3.71618,0.64166,0.62747,0.3817,87.41,-0.246,0.0853,0.3313,1974.0202,0.224724,-426.620749,-426.608685,-426.60774,-426.659428,42.235,-2233.818460871,-2248.466403458,-2262.692659997,-2068.466074317 -gdb_101827,CC(CO)CCC1CC1,4.67358,0.56669,0.54632,1.353,89.9,-0.2625,0.0786,0.3411,2113.0813,0.227588,-389.479584,-389.468554,-389.46761,-389.516633,40.172,-2281.912005649,-2297.209420051,-2311.436304099,-2115.792803097 -gdb_101828,CC(CO)CCC1CO1,4.40634,0.58706,0.54446,1.2165,83.07,-0.2628,0.0771,0.3398,2043.8005,0.203566,-425.402698,-425.391871,-425.390927,-425.439856,38.456,-2097.3321158261,-2110.979181558,-2124.020073596,-1944.396249855 -gdb_101829,CC(CO)CCN1CC1,4.79594,0.5863,0.56516,1.0712,86.99,-0.23,0.0773,0.3074,2029.1565,0.215821,-405.513249,-405.502388,-405.501444,-405.550197,39.115,-2154.43292479,-2168.94720796,-2182.581096003,-1994.6277177961 -gdb_101830,CC(CO)COC1CC1,4.86751,0.62727,0.60285,2.245,83.35,-0.2439,0.0759,0.3198,1916.6287,0.203255,-425.397587,-425.38677,-425.385825,-425.434619,38.718,-2094.124917327,-2107.778258149,-2120.818522678,-1941.109985222 -gdb_101831,CC(CO)OCC1CC1,3.30599,0.74495,0.68881,2.2541,83.23,-0.2522,0.0809,0.3331,1751.134,0.204154,-425.403567,-425.393049,-425.392105,-425.440391,38.1,-2097.8774211471,-2111.7183871601,-2124.759279198,-1944.73196717 -gdb_101832,CC(CO)OCC1CN1,2.78633,0.91295,0.79886,2.645,78.8,-0.2427,0.0574,0.3,1530.4994,0.193127,-441.443665,-441.433319,-441.432375,-441.480367,37.122,-1974.4351056851,-1987.494822993,-1999.942719026,-1827.590469577 -gdb_101833,CC(CO)OCC1CO1,3.37826,0.80302,0.78289,2.9276,75.53,-0.2524,0.0759,0.3284,1566.5033,0.180261,-461.324384,-461.314184,-461.31324,-461.360905,36.459,-1911.8561431511,-1924.118924029,-1935.973824057,-1771.635492047 -gdb_101834,CCC(C)CCC1CC1,4.1021,0.58249,0.53922,0.0834,97.24,-0.2681,0.0859,0.354,2193.7324,0.250932,-353.557383,-353.546086,-353.545142,-353.594896,41.473,-2467.0648111891,-2483.9724136851,-2499.385289743,-2288.1218347131 -gdb_101835,CCC(C)CCC1CO1,4.63013,0.57575,0.55268,1.7065,90.28,-0.2617,0.0843,0.346,2115.2788,0.227022,-389.480421,-389.469375,-389.468431,-389.517867,39.703,-2282.437230682,-2297.7246049401,-2311.951488988,-2116.5671492031 -gdb_101836,CCC(C)CCN1CC1,4.22008,0.60411,0.55797,1.0385,94.27,-0.2292,0.0841,0.3133,2105.9413,0.239263,-369.59108,-369.580005,-369.579061,-369.628236,40.373,-2339.605810618,-2355.7635398591,-2370.583419912,-2166.8161873961 -gdb_101837,CCC(C)COC1CC1,4.71934,0.62855,0.60376,0.9385,90.59,-0.2427,0.087,0.3296,1989.9676,0.226792,-389.476692,-389.465702,-389.464757,-389.5138,39.95,-2280.0972496211,-2295.4197643831,-2309.646020922,-2114.0150701001 -gdb_101838,CCC(C)OCC1CC1,2.70978,0.81763,0.66563,0.8516,90.49,-0.2454,0.0871,0.3325,1801.8277,0.2269,-389.480531,-389.469508,-389.468563,-389.517964,39.936,-2282.506256672,-2297.8080636371,-2312.034320176,-2116.628017576 -gdb_101839,CCC(C)OCC1CN1,2.94299,0.76924,0.66943,2.4734,87.27,-0.2437,0.0775,0.3212,1798.4492,0.215771,-405.520156,-405.509331,-405.508387,-405.557293,38.878,-2158.7671294531,-2173.304002947,-2186.93789099,-1999.08052166 -gdb_101840,CCC(C)OCC1CO1,3.65076,0.80371,0.69711,1.4036,83.39,-0.2466,0.0843,0.331,1688.8426,0.203072,-425.4013,-425.390656,-425.389712,-425.438278,38.17,-2096.4548582441,-2110.216758123,-2123.257650161,-1943.4060406531 -gdb_101841,CCC(O)CCC1CC1,4.69428,0.57734,0.54069,1.419,90.19,-0.2567,0.0724,0.3291,2147.1651,0.227317,-389.486209,-389.475191,-389.474246,-389.523263,40.288,-2286.069252774,-2301.374197284,-2315.600453823,-2119.953187767 -gdb_101842,CCC(O)CCC1CO1,4.9645,0.58873,0.57087,1.1604,83.16,-0.2622,0.0721,0.3343,2027.1973,0.203464,-425.409513,-425.39877,-425.397826,-425.446479,38.479,-2101.6085896611,-2115.3083661491,-2128.349258187,-1948.552241962 -gdb_101843,CCC(O)CCN1CC1,4.85659,0.59847,0.55919,1.0223,87.27,-0.2303,0.0719,0.3021,2061.1326,0.21564,-405.520144,-405.50933,-405.508386,-405.557021,39.173,-2158.7595993451,-2173.303375438,-2186.937263481,-1998.9098392121 -gdb_101844,CCC(O)COC1CC1,2.65186,0.87633,0.76514,0.4118,82.34,-0.2352,0.0693,0.3045,1615.1365,0.203385,-425.399834,-425.389204,-425.38826,-425.436523,38.732,-2095.5349300501,-2109.305615055,-2122.346507093,-1942.304762358 -gdb_101845,COC(C)CCC1CC1,3.25399,0.68692,0.61979,1.1288,90.43,-0.2477,0.086,0.3337,1937.9291,0.226986,-389.476108,-389.465054,-389.46411,-389.51341,39.869,-2279.7307843651,-2295.0131385511,-2309.240022599,-2113.7703415901 -gdb_101846,COC(C)CCC1CO1,3.6878,0.66565,0.59223,1.6703,83.61,-0.2516,0.0846,0.3362,1928.3881,0.20303,-425.399478,-425.388662,-425.387718,-425.436672,38.128,-2095.3115368461,-2108.965505177,-2122.006397215,-1942.398261199 -gdb_101847,COC(C)CCN1CC1,3.35236,0.7102,0.63934,1.1733,87.42,-0.2254,0.0851,0.3105,1863.5585,0.215244,-405.509786,-405.498901,-405.497957,-405.547004,38.805,-2152.2598611231,-2166.759084077,-2180.39297212,-1992.6240815591 -gdb_101848,COC(C)COC1CC1,3.30768,0.78069,0.71492,1.302,83.85,-0.2408,0.0823,0.3231,1717.7918,0.202802,-425.390556,-425.379811,-425.378867,-425.42771,38.239,-2089.7129015481,-2103.4114230181,-2116.452315056,-1936.774525541 -gdb_101849,OCC(O)CCC1CC1,4.94702,0.57361,0.5377,2.4033,82.71,-0.2541,0.0623,0.3164,2075.5675,0.204682,-425.409494,-425.399084,-425.398139,-425.445885,38.29,-2101.5966669901,-2115.505403975,-2128.545668504,-1948.179501616 -gdb_101850,OCC(O)CCC1CO1,5.10697,0.58759,0.57027,2.1167,75.65,-0.2572,0.0622,0.3194,1949.9992,0.180798,-461.332625,-461.322485,-461.321541,-461.368874,36.508,-1917.0274448201,-1929.327876238,-1941.182776266,-1776.636111268 -gdb_101851,OCC(O)CCN1CC1,5.12202,0.59439,0.55583,1.9821,79.84,-0.2367,0.0621,0.2988,1991.0274,0.193,-441.443356,-441.433149,-441.432204,-441.47957,37.178,-1974.2412054041,-1987.3881464631,-1999.835414987,-1827.090344904 -gdb_101852,OCC(O)COC1CC1,3.98689,0.68311,0.61315,3.0735,76.14,-0.2546,0.0586,0.3132,1825.8052,0.180499,-461.324701,-461.314551,-461.313607,-461.36103,36.801,-1912.0550635041,-1924.349219832,-1936.20411986,-1771.7139306721 -gdb_101853,CCC(C)COC=NC,5.98876,0.52586,0.50319,2.7902,92.17,-0.2451,0.028,0.2731,2295.6144,0.214376,-405.55478,-405.543142,-405.542197,-405.593007,40.446,-2180.4940010691,-2194.5207097461,-2208.15397028,-2021.4913780861 -gdb_101854,CCC(O)COC=NC,3.02049,0.66476,0.60835,1.7566,83.86,-0.2453,0.026,0.2714,1947.9635,0.191056,-441.480089,-441.468886,-441.467942,-441.51771,39.128,-1997.2914935011,-2009.813435596,-2022.261331629,-1851.023538164 -gdb_101855,CN=COCC(C)CO,6.23876,0.52383,0.50159,3.9994,84.86,-0.2463,0.0267,0.273,2220.8171,0.190766,-441.475361,-441.46387,-441.462926,-441.513562,39.245,-1994.3246309491,-2006.665850452,-2019.113746485,-1848.420630832 -gdb_101856,CN=COCC(O)CO,3.22361,0.65677,0.60537,3.2418,76.7,-0.2526,0.0207,0.2733,1892.0506,0.168105,-477.401547,-477.390844,-477.3899,-477.438791,37.306,-1811.672448774,-1822.730412372,-1833.992316395,-1678.282860644 -gdb_101857,COC(C)COC=NC,2.45946,0.88764,0.75069,3.4315,83.71,-0.2401,0.037,0.277,1648.307,0.190729,-441.470647,-441.459443,-441.458498,-441.508095,38.655,-1991.3665535231,-2003.887868109,-2016.335136633,-1844.9900391291 -gdb_101858,CC(CO)CCCC#C,5.35548,0.50991,0.48556,1.824,88.96,-0.2582,0.0576,0.3158,2247.9214,0.202541,-388.260344,-388.248865,-388.24792,-388.297898,40.864,-2144.679552403,-2157.9181097761,-2170.958374305,-1992.248203668 -gdb_101859,CC(CO)CCCC#N,5.41582,0.5076,0.48359,5.0813,83.88,-0.2731,0.037,0.3101,2213.107,0.192401,-404.369291,-404.358201,-404.357257,-404.406661,38.707,-2064.440604082,-2077.034082203,-2089.481978236,-1918.271167658 -gdb_101860,CC(CO)CNCC#N,5.48185,0.53681,0.50832,5.2864,80.92,-0.2471,0.0224,0.2695,2103.3294,0.181042,-420.401832,-420.390883,-420.389939,-420.439007,37.94,-1936.2562031071,-1948.048979744,-1959.903879772,-1796.341776395 -gdb_101861,CC(CO)COCC#C,5.38107,0.56374,0.53393,2.4833,82.55,-0.2554,0.0329,0.2883,2047.2835,0.178353,-424.172373,-424.161126,-424.160182,-424.209816,39.145,-1953.143725315,-1964.750131779,-1976.605031807,-1813.757661181 -gdb_101862,CC(CO)COCC#N,5.40987,0.56206,0.53283,5.6348,77.52,-0.2745,0.0097,0.2842,2013.516,0.168095,-440.278261,-440.267382,-440.266438,-440.315545,37.082,-1870.9852269631,-1881.933376486,-1893.195280509,-1737.876762865 -gdb_101863,CC(CO)OCCC#C,4.17662,0.62541,0.57962,1.646,81.98,-0.2595,0.05,0.3095,1923.6304,0.179051,-424.184242,-424.173243,-424.172298,-424.22174,38.821,-1960.591629636,-1972.3536583321,-1984.207930851,-1821.240078497 -gdb_101864,CC(CO)OCCC#N,4.20057,0.62164,0.57689,2.5023,77,-0.2707,0.0282,0.2989,1893.1252,0.168743,-440.291845,-440.281195,-440.280251,-440.329166,36.795,-1879.5093092191,-1890.6011583031,-1901.863062326,-1746.424062954 -gdb_101865,CCC(C)CCCC#C,5.12161,0.51104,0.48664,0.8756,96.28,-0.2573,0.0585,0.3158,2325.3894,0.225906,-352.338334,-352.326593,-352.325649,-352.376352,42.154,-2329.952212162,-2344.8040951741,-2359.030979222,-2164.6970895031 -gdb_101866,CCC(C)CCCC#N,5.16622,0.50878,0.48474,4.2843,91.17,-0.3095,0.038,0.3474,2290.6032,0.215786,-368.447422,-368.43607,-368.435125,-368.485244,39.999,-2249.8017426101,-2264.0085463701,-2277.641806904,-2090.8010021541 -gdb_101867,CCC(C)CNCC#N,5.23844,0.53728,0.51237,4.2355,88.3,-0.2465,0.023,0.2695,2174.9229,0.204439,-384.481438,-384.470257,-384.469313,-384.518939,39.195,-2122.5429174101,-2135.9678449561,-2149.008736994,-1969.7181205321 -gdb_101868,CCC(C)COCC#C,5.21216,0.56466,0.53485,1.1912,89.82,-0.2547,0.0341,0.2887,2120.9668,0.201843,-388.251683,-388.240229,-388.239285,-388.289369,40.4,-2139.2446969541,-2152.4989420521,-2165.53983409,-1986.8961794071 -gdb_101869,CCC(C)COCC#N,5.2388,0.56301,0.53371,4.5619,84.76,-0.2813,0.011,0.2923,2087.1706,0.191593,-404.35777,-404.346677,-404.345733,-404.395325,38.341,-2057.2110728931,-2069.8026684871,-2082.25056452,-1911.1577256341 -gdb_101870,CCC(C)OCCC#C,3.2669,0.66193,0.57855,1.0766,89.4,-0.2539,0.0552,0.3091,1972.526,0.201984,-388.261839,-388.250422,-388.249478,-388.299553,40.553,-2145.6176783581,-2158.8951412891,-2171.936033327,-1993.286731063 -gdb_101871,CCC(C)OCCC#N,3.27791,0.65979,0.57634,4.0005,84.37,-0.269,0.0336,0.3026,1940.0928,0.191716,-404.370068,-404.359003,-404.358059,-404.407669,38.482,-2064.9281785751,-2077.537344421,-2089.985240454,-1918.90369673 -gdb_101872,CCC(O)CCCC#C,5.68391,0.51677,0.49281,1.8432,89.18,-0.2564,0.0573,0.3137,2258.5276,0.202384,-388.266711,-388.255294,-388.25435,-388.304141,40.916,-2148.674902206,-2161.952365137,-2174.993257175,-1996.165742355 -gdb_101873,CCC(O)CCCC#N,5.75642,0.51453,0.49099,5.1281,84.12,-0.2763,0.0377,0.314,2223.574,0.192282,-404.375656,-404.364641,-404.363697,-404.412864,38.743,-2068.4346988671,-2081.075240163,-2093.523136196,-1922.163605985 -gdb_101874,CCC(O)CNCC#N,4.63512,0.59322,0.58032,5.3836,80.54,-0.241,0.0262,0.2671,1953.9788,0.181155,-420.408105,-420.397301,-420.396356,-420.445196,37.902,-1940.192567064,-1952.076332506,-1963.930605025,-1800.225429596 -gdb_101875,CCC(O)COCC#C,2.06437,1.04119,0.84219,0.5728,79.82,-0.2504,0.0267,0.277,1481.396,0.178804,-424.175835,-424.164847,-424.163903,-424.213315,39.047,-1955.3161614731,-1967.085092768,-1978.939992796,-1815.953315172 -gdb_101876,CCC(O)COCC#N,2.07731,1.06191,0.85008,3.5275,75.15,-0.2652,0.0057,0.2709,1444.3726,0.168542,-440.281926,-440.27131,-440.270366,-440.319025,37.017,-1873.2850474481,-1884.398231838,-1895.6601358611,-1740.060494185 -gdb_101877,COC(C)CCCC#C,3.42675,0.6187,0.54378,1.668,89.34,-0.2512,0.0608,0.312,2064.594,0.201979,-388.256741,-388.245262,-388.244318,-388.294505,40.543,-2142.418637476,-2155.6571948491,-2168.698086887,-1990.119065631 -gdb_101878,COC(C)CCCC#N,3.4568,0.61692,0.54291,4.8165,84.3,-0.2604,0.0403,0.3007,2028.6357,0.191897,-404.365991,-404.354913,-404.353969,-404.403512,38.373,-2062.3698243821,-2074.9708326111,-2087.418728644,-1916.2951418171 -gdb_101879,COC(C)CNCC#N,3.33817,0.6765,0.5824,4.8279,81.36,-0.2426,0.0276,0.2702,1896.3259,0.180695,-420.400447,-420.389568,-420.388624,-420.437576,37.516,-1935.387103142,-1947.223805409,-1959.078705437,-1795.443811016 -gdb_101880,COC(C)COCC#C,5.31344,0.58406,0.55241,0.3859,82.97,-0.2528,0.031,0.2838,2016.9864,0.177801,-424.16701,-424.155713,-424.154769,-424.204761,38.862,-1949.7783945481,-1961.3534255621,-1973.20832559,-1810.585603186 -gdb_101881,COC(C)COCC#N,1.89783,1.40654,1.06039,3.6574,75.5,-0.2627,0.0201,0.2828,1249.5423,0.168186,-440.273141,-440.262559,-440.261614,-440.30965,36.568,-1867.7723808831,-1878.9069005791,-1890.168177093,-1734.17759731 -gdb_101882,OCC(O)CCCC#C,5.92511,0.51461,0.49028,1.9263,81.64,-0.2575,0.0501,0.3076,2184.8181,0.179691,-424.189722,-424.178892,-424.177948,-424.22655,38.938,-1964.0303789561,-1975.898456673,-1987.753356701,-1824.258396787 -gdb_101883,OCC(O)CCCC#N,3.80622,0.57359,0.52023,4.3468,76.46,-0.2666,0.0366,0.3031,2040.7423,0.169086,-440.295608,-440.284911,-440.283967,-440.332535,37.395,-1881.8706255861,-1892.9329817471,-1904.19488577,-1748.5381407751 -gdb_101884,OCC(O)CNCC#N,6.04201,0.55265,0.52336,2.8638,73.97,-0.2653,0.0087,0.274,2008.4401,0.158513,-456.333373,-456.323155,-456.322211,-456.369727,35.818,-1756.964331627,-1767.438084346,-1778.106992364,-1629.649658126 -gdb_101885,OCC(O)COCC#C,5.89233,0.57954,0.54429,2.8489,75.35,-0.2611,0.0203,0.2814,1965.0562,0.155702,-460.102873,-460.092276,-460.091332,-460.139616,37.238,-1773.1986169661,-1783.4351712831,-1794.1040793011,-1646.488234632 -gdb_101886,OCC(O)COCC#N,5.93312,0.57483,0.54143,3.1148,70.37,-0.2704,-0.0022,0.2681,1938.9068,0.145289,-476.207722,-476.197437,-476.196493,-476.244386,35.297,-1690.3881367631,-1699.931293635,-1710.007205648,-1570.005555185 -gdb_101887,CC(CO)CCCC=O,5.46294,0.4809,0.45991,3.356,84.17,-0.248,-0.0192,0.2288,2335.2173,0.202466,-425.437861,-425.426376,-425.425432,-425.476199,39.614,-2119.3972147931,-2132.631379603,-2145.672271641,-1967.201809442 -gdb_101888,CC(CO)CCNC=O,4.3478,0.57416,0.53616,2.3253,80.47,-0.2519,0.0315,0.2833,2040.0048,0.192742,-441.51027,-441.499172,-441.498228,-441.548262,38.662,-2016.2303426301,-2028.81817317,-2041.266069203,-1870.1951931321 -gdb_101889,CC(CO)CCOC=O,5.15958,0.52354,0.5028,3.9417,77.36,-0.2752,0.0098,0.285,2138.0039,0.179665,-461.38215,-461.371148,-461.370204,-461.420071,37.585,-1948.1048280451,-1959.864346705,-1971.719246733,-1808.7626895411 -gdb_101890,CC(CO)COCC=O,5.95331,0.51798,0.49429,3.6447,77.09,-0.257,-0.0278,0.2293,2163.3485,0.177968,-461.353488,-461.342126,-461.341182,-461.391774,38.181,-1930.1191650871,-1941.6527805071,-1953.5076805351,-1791.006067368 -gdb_101891,CC(CO)OCCC=O,4.05912,0.5876,0.54935,1.7907,77.28,-0.2575,-0.0298,0.2276,2001.5337,0.178873,-461.360144,-461.349143,-461.348199,-461.3982,37.66,-1934.2958649911,-1946.0560111601,-1957.9109111881,-1795.038440202 -gdb_101892,CCC(C)CCCC=O,5.00825,0.48247,0.46244,2.8869,91.48,-0.2472,-0.0184,0.2289,2415.8713,0.225929,-389.515834,-389.50413,-389.503186,-389.5544,40.869,-2304.659206899,-2319.5336802351,-2333.760564283,-2139.4919355001 -gdb_101893,CCC(C)CCNC=O,4.35146,0.57169,0.53333,3.7266,88.07,-0.2488,0.0347,0.2836,2127.1513,0.21604,-405.588312,-405.576945,-405.576001,-405.626607,39.938,-2201.535632857,-2215.7323964731,-2229.366284516,-2042.5756804861 -gdb_101894,CCC(C)CCOC=O,4.90848,0.52615,0.50408,4.3192,84.61,-0.2758,0.0108,0.2866,2214.9692,0.203232,-425.459946,-425.448744,-425.4478,-425.498059,38.806,-2133.2557510581,-2146.6675009151,-2159.708392953,-1980.9191561821 -gdb_101895,CCC(C)COCC=O,5.74147,0.51972,0.49553,2.9138,84.29,-0.2563,-0.0272,0.2291,2238.6934,0.201489,-425.432746,-425.421183,-425.420239,-425.471276,39.419,-2116.1875062581,-2129.3727253661,-2142.413617404,-1964.112582635 -gdb_101896,CCC(C)OCCC=O,3.15319,0.62867,0.54758,2.9422,84.6,-0.2519,-0.0246,0.2273,2045.1669,0.201738,-425.438001,-425.426533,-425.425589,-425.476539,39.406,-2119.4850660531,-2132.729898516,-2145.770790554,-1967.415162502 -gdb_101897,CCC(O)CCCC=O,5.74781,0.48437,0.4665,3.4079,84.41,-0.2468,-0.0184,0.2284,2353.0991,0.20237,-425.444486,-425.433093,-425.432149,-425.482517,39.652,-2123.5544619181,-2136.846357556,-2149.887249594,-1971.166411304 -gdb_101898,CCC(O)CCNC=O,3.76356,0.63073,0.57205,3.7369,80.28,-0.2486,0.0323,0.2808,1966.842,0.192415,-441.51697,-441.50588,-441.504936,-441.554555,38.858,-2020.4346529301,-2033.027503542,-2045.475399575,-1874.144107269 -gdb_101899,CCC(O)CCOC=O,5.54268,0.52729,0.51002,3.9775,77.54,-0.2742,0.0106,0.2849,2154.5483,0.179606,-461.388826,-461.377914,-461.37697,-461.426604,37.587,-1952.2940781291,-1964.110072599,-1975.964972627,-1812.8622058381 -gdb_101900,CCC(O)COCC=O,4.14637,0.60553,0.55336,2.4126,76.66,-0.2497,-0.0336,0.2161,1991.7939,0.178305,-461.356907,-461.345868,-461.344924,-461.394729,38.096,-1932.2646183581,-1944.0009191851,-1955.855819213,-1792.8603564631 -gdb_101901,COC(C)CCCC=O,3.6104,0.56997,0.51286,3.3222,84.65,-0.2453,-0.0164,0.2289,2156.2662,0.202008,-425.434648,-425.423201,-425.422257,-425.472961,39.268,-2117.3810283761,-2130.639038528,-2143.679930566,-1965.1699353 -gdb_101902,COC(C)CCNC=O,3.38485,0.68156,0.61887,2.9988,80.77,-0.2457,0.0344,0.2801,1858.6459,0.191968,-441.507404,-441.496204,-441.49526,-441.545596,38.485,-2014.4319018361,-2026.955726458,-2039.403622491,-1868.522254138 -gdb_101903,COC(C)CCOC=O,3.68473,0.61663,0.56361,5.0809,77.83,-0.2653,0.0134,0.2787,1974.7111,0.17917,-461.379105,-461.36811,-461.367166,-461.417208,37.257,-1946.1940631401,-1957.9579743631,-1969.812874391,-1806.966131274 -gdb_101904,COC(C)COCC=O,5.81097,0.53718,0.51073,2.7957,77.58,-0.2573,-0.029,0.2283,2131.4171,0.177421,-461.347886,-461.336477,-461.335533,-461.386528,37.886,-1926.6038596691,-1938.107982166,-1949.962882194,-1787.7141551541 -gdb_101905,OCC(O)CCCC=O,6.04079,0.48143,0.4634,2.5734,76.94,-0.2519,-0.0238,0.2281,2279.2437,0.179588,-461.367209,-461.356374,-461.35543,-461.404729,37.726,-1938.7292160761,-1950.5935287391,-1962.448428767,-1799.135446463 -gdb_101906,OCC(O)CCNC=O,2.61095,0.74657,0.62139,3.5036,72.82,-0.248,0.0325,0.2805,1772.1404,0.169098,-477.436646,-477.425802,-477.424858,-477.474741,37.5,-1833.6973871651,-1844.666871994,-1855.928776017,-1700.841809194 -gdb_101907,OCC(O)CCOC=N,6.762,0.50551,0.48392,2.0637,75.19,-0.2635,0.0189,0.2824,2191.6564,0.168737,-477.407704,-477.396921,-477.395977,-477.446433,36.83,-1815.5360216871,-1826.543784565,-1837.805688588,-1683.078284422 -gdb_101908,OCC(O)CCOC=O,5.8027,0.5233,0.50599,2.3951,70.23,-0.2707,0.0043,0.275,2084.8612,0.156779,-497.310935,-497.30058,-497.299635,-497.348108,35.683,-1767.0835417611,-1777.4713257471,-1788.139606256,-1640.3869646251 -gdb_101909,OCC(O)COCC=O,6.74156,0.52555,0.50113,0.8548,69.89,-0.2648,-0.0378,0.227,2091.2252,0.155227,-497.28296,-497.272204,-497.27126,-497.320609,36.366,-1749.5289774861,-1759.665130363,-1770.334038381,-1623.1310946341 -gdb_101910,CC(=O)C(CO)C1CC1,1.90378,1.29456,0.93708,1.9353,79.01,-0.2392,-0.0151,0.2241,1353.0356,0.18029,-424.227554,-424.217218,-424.216274,-424.263904,37.075,-1987.7702994441,-1999.948366607,-2011.803266635,-1847.6983679731 -gdb_101911,CC(=O)C(CO)C1CN1,2.0845,1.33346,0.8724,3.2312,75.21,-0.2467,-0.0318,0.2148,1334.5294,0.169365,-440.270189,-440.260275,-440.25933,-440.30589,35.62,-1865.9199743151,-1877.473670023,-1888.734946537,-1731.81816347 -gdb_101912,CC(=O)C(CO)C1CO1,2.17785,1.22311,0.93643,2.7478,72.33,-0.2491,-0.0246,0.2245,1310.3107,0.156739,-460.152207,-460.14238,-460.141436,-460.187817,34.898,-1804.1561459721,-1814.875882219,-1825.544790237,-1676.7347959411 -gdb_101913,CC(=O)C(CO)N1CC1,1.94983,1.41252,1.08132,3.4108,75.95,-0.2399,-0.0131,0.2268,1227.2592,0.168774,-440.264664,-440.25477,-440.253826,-440.300106,35.654,-1862.4529870901,-1874.019232978,-1885.281137001,-1728.1886514141 -gdb_101914,CCC(C1CC1)C(C)=O,1.88471,1.29824,0.92319,2.4794,86.19,-0.236,-0.008,0.228,1407.3203,0.203363,-388.306485,-388.295803,-388.294859,-388.342946,38.554,-2173.6334451721,-2187.3721272181,-2200.413019256,-2020.5162291001 -gdb_101915,CCC(C1CC1)C(N)=O,1.92555,1.32354,0.99318,3.2685,82.29,-0.2383,0.0345,0.2728,1332.8093,0.193118,-404.37679,-404.366145,-404.365201,-404.413355,38.194,-2069.1462940731,-2082.0190136991,-2094.466909732,-1922.4717129041 -gdb_101916,CCC(C1CN1)C(C)=O,1.84603,1.34779,0.93322,3.014,82.83,-0.2351,-0.0142,0.2209,1370.9722,0.192236,-404.344877,-404.334364,-404.33342,-404.381325,37.556,-2049.120599356,-2062.0761501701,-2074.524046203,-1902.3725996341 -gdb_101917,CCC(C1CN1)C(N)=O,1.88431,1.3467,0.94612,4.1835,79.09,-0.2354,0.0308,0.2663,1335.5378,0.181702,-420.41719,-420.4066,-420.405656,-420.454023,37.326,-1945.8934863291,-1957.9115386971,-1969.7664387251,-1805.7644515391 -gdb_101918,CCC(C1C[NH2+]1)C([O-])=O,2.34404,1.31572,0.96239,5.765,75.1,-0.2525,0.0231,0.2756,1278.8648,0.170953,-440.303633,-440.294396,-440.293452,-440.338053,34.125,-1886.9063853111,-1898.8849046121,-1910.146808635,-1752.000735437 -gdb_101919,CCC(C1CO1)C(C)=O,1.9187,1.29433,0.93195,2.2243,79.08,-0.2426,-0.0159,0.2267,1363.1846,0.179246,-424.227732,-424.217184,-424.21624,-424.264616,36.882,-1987.8819960461,-1999.927031301,-2011.7819313291,-1848.145154381 -gdb_101920,CCC(C1CO1)C(N)=O,1.93458,1.31967,0.94929,3.4085,75.51,-0.2452,0.0278,0.273,1320.0751,0.169079,-440.300079,-440.289679,-440.288735,-440.336751,36.5,-1884.6762183251,-1895.924944659,-1907.186848682,-1751.183718719 -gdb_101921,CCC(N1CC1)C(C)=O,1.88927,1.41059,0.96256,2.4481,82.92,-0.2371,-0.0096,0.2274,1334.1043,0.191434,-404.339189,-404.328685,-404.32774,-404.375441,37.601,-2045.551328164,-2058.5125265591,-2070.959795083,-1898.6803366781 -gdb_101922,CCC(N1CC1)C(N)=O,1.86579,1.47819,1.05954,3.01,79.72,-0.2191,0.0232,0.2424,1261.2761,0.181322,-420.410451,-420.400062,-420.399118,-420.446466,37.235,-1941.6647031781,-1953.8088848551,-1965.663784883,-1801.022366026 -gdb_101923,CCN(C1CC1)C(=O)C,1.98974,1.4809,0.97604,3.592,83.93,-0.2198,0.0308,0.2506,1311.5971,0.193191,-404.362439,-404.35236,-404.351415,-404.39778,37.226,-2060.140912414,-2073.368802134,-2085.816070658,-1912.698260229 -gdb_101924,CCN(C1CC1)C(=O)N,2.1554,1.37569,0.95692,3.6376,80.41,-0.2171,0.0624,0.2795,1299.5328,0.182392,-420.425843,-420.41594,-420.414996,-420.460993,36.881,-1951.323321706,-1963.772472757,-1975.627372785,-1810.138189269 -gdb_101925,C[NH2+]C(C1CC1)C([O-])=O,1.90553,1.49391,0.963,5.0345,75.34,-0.2439,0.0201,0.2639,1280.9534,0.171057,-440.297737,-440.288321,-440.287377,-440.332938,34.351,-1883.2065922471,-1895.0727874371,-1906.33469146,-1748.7910269021 -gdb_101926,C[NH2+]C(C1CN1)C([O-])=O,2.01951,1.37632,0.94992,4.0546,71.84,-0.2511,0.0114,0.2625,1278.0199,0.159645,-456.338176,-456.328784,-456.32784,-456.373218,33.658,-1759.978257354,-1770.9703325071,-1781.639240525,-1631.8402920451 -gdb_101927,C[NH2+]C(C1CO1)C([O-])=O,2.03818,1.41547,0.97388,5.4179,67.95,-0.2467,0.0176,0.2644,1237.5768,0.147112,-476.221743,-476.212629,-476.211685,-476.256279,32.627,-1699.1864404521,-1709.464410363,-1719.5403223761,-1577.4685197221 -gdb_101928,COC(C1CC1)C(C)=O,1.95997,1.35118,0.97539,1.7972,79.57,-0.2303,-0.0148,0.2155,1324.3971,0.179167,-424.219684,-424.209106,-424.208162,-424.256374,37.041,-1982.831803614,-1994.8580135991,-2006.712913627,-1842.973225203 -gdb_101929,COC(C1CC1)C(N)=O,2.0205,1.38654,0.96664,2.746,75.85,-0.231,0.031,0.262,1292.4505,0.169416,-440.29493,-440.284796,-440.283852,-440.330576,36.394,-1881.4451744841,-1892.860818212,-1904.122722235,-1747.3088506441 -gdb_101930,COC(C1CN1)C(C)=O,2.0288,1.35824,1.06022,2.8316,75.6,-0.238,-0.0217,0.2164,1248.5837,0.168536,-440.260639,-440.250404,-440.24946,-440.296703,35.793,-1859.9272633651,-1871.2795286841,-1882.541432707,-1726.0532382871 -gdb_101931,COC(C1CN1)C(N)=O,2.24381,1.42576,1.00249,1.345,72.24,-0.2362,0.0173,0.2535,1218.0125,0.159054,-456.333123,-456.323369,-456.322425,-456.36822,34.959,-1756.8074543771,-1767.572371272,-1778.24127929,-1628.704002063 -gdb_101932,COC(C1CO1)C(C)=O,2.05356,1.4795,1.08341,2.2239,71.78,-0.2402,-0.0207,0.2195,1201.5079,0.155356,-460.13906,-460.128826,-460.127882,-460.175319,35.157,-1795.906285149,-1806.3706252331,-1817.0395332511,-1668.892188459 -gdb_101933,COC(C1CO1)C(N)=O,2.03831,1.46727,1.08305,2.6197,68.58,-0.238,0.0223,0.2603,1182.0862,0.145787,-476.216124,-476.206421,-476.205477,-476.251585,34.299,-1695.6604673811,-1705.568834491,-1715.644746504,-1574.522992476 -gdb_101934,NC(=O)C(CO)C1CC1,1.93262,1.44486,0.87381,4.8301,75.1,-0.2403,0.0304,0.2706,1319.7282,0.170165,-440.299656,-440.289657,-440.288713,-440.335239,36.649,-1884.4107820181,-1895.911139461,-1907.173043484,-1750.234925111 -gdb_101935,NC(=O)C(CO)C1CN1,2.14569,1.32273,0.89044,4.2831,71.88,-0.2389,0.0305,0.2694,1302.8582,0.159273,-456.341191,-456.331522,-456.330577,-456.376469,35.237,-1761.870196989,-1772.688452149,-1783.356732658,-1633.880323804 -gdb_101936,NC(=O)C(CO)C1CO1,2.16728,1.3273,0.88768,3.3429,68.35,-0.2427,0.0312,0.2739,1285.0628,0.146485,-476.224929,-476.215329,-476.214385,-476.260217,34.517,-1701.185684126,-1711.158684663,-1721.234596676,-1579.939650164 -gdb_101937,NC(=O)C(CO)N1CC1,1.95489,1.60488,1.03752,1.9385,72.54,-0.2407,0.0268,0.2675,1188.3955,0.159577,-456.34065,-456.331439,-456.330494,-456.374979,34.282,-1761.53071462,-1772.636368902,-1783.304649411,-1632.945335394 -gdb_101938,[NH3+]CC(C1CC1)C([O-])=O,2.21877,1.29998,0.88072,5.9843,75.07,-0.245,0.0287,0.2737,1332.084,0.171567,-440.306474,-440.297217,-440.296273,-440.34104,34.406,-1888.6891383801,-1900.6551075011,-1911.917011524,-1753.8751048201 -gdb_101939,[NH3+]CC(C1CN1)C([O-])=O,2.24024,1.30679,0.88285,5.719,71.47,-0.2473,0.0203,0.2676,1304.0947,0.160372,-456.345771,-456.336661,-456.335717,-456.380257,33.425,-1764.7441882091,-1775.9132209001,-1786.5821289181,-1636.257327896 -gdb_101940,[NH3+]CC(C1CO1)C([O-])=O,2.25148,1.31046,0.88419,4.677,67.96,-0.2542,0.0215,0.2758,1284.5723,0.147659,-476.230022,-476.221004,-476.22006,-476.264571,32.624,-1704.3815874631,-1714.7197982381,-1724.7957102511,-1582.6718243501 -gdb_101941,[NH3+]CC(N1CC1)C([O-])=O,2.39222,0.71022,0.62391,2.3879,75.47,-0.2173,0.0267,0.244,1837.5082,0.151864,-456.352558,-456.339077,-456.338133,-456.395734,41.693,-1769.003091792,-1777.4292826441,-1788.0981906621,-1645.9692846891 -gdb_101942,CCC(C1CC1)C2CC2,1.91022,1.3156,0.8484,0.1919,92.53,-0.2647,0.0849,0.3496,1472.3581,0.228633,-352.333675,-352.323575,-352.32263,-352.368922,38.398,-2327.0286477311,-2342.9102730121,-2357.136529551,-2160.0346976331 -gdb_101943,CCC(C1CC1)C1CO1,1.77548,1.43271,0.89407,1.7663,85.44,-0.2563,0.0819,0.3382,1396.7009,0.204739,-388.255952,-388.246012,-388.245068,-388.291539,36.642,-2141.923532875,-2156.1278265991,-2169.168718637,-1988.2578739371 -gdb_101944,CCC(C1CO1)C1CO1,2.32014,1.23221,0.94052,2.2643,78.17,-0.2624,0.0766,0.339,1321.8959,0.181181,-424.176686,-424.167113,-424.166168,-424.21203,34.707,-1955.8501716321,-1968.507028162,-1980.3613006811,-1815.1469661071 -gdb_101945,CCC(C1CO1)N1CC1,2.04988,1.36304,0.88612,1.8559,82.48,-0.2381,0.0807,0.3188,1365.3221,0.192811,-404.292438,-404.282735,-404.281791,-404.327456,35.676,-2016.2146549051,-2029.6784880091,-2042.126384042,-1868.569317313 -gdb_101946,COC(C1CC1)C2CC2,2.27121,1.25563,0.90375,1.1898,86.39,-0.2463,0.0901,0.3364,1386.7051,0.204894,-388.251601,-388.241776,-388.240832,-388.286651,36.622,-2139.193241216,-2153.469698475,-2166.510590513,-1985.1906099451 -gdb_101947,COC(C1CC1)C1CN1,2.0075,1.38676,0.89214,1.5383,82.57,-0.2432,0.068,0.3112,1363.7431,0.193394,-404.289823,-404.280028,-404.279084,-404.325114,35.796,-2014.5737188701,-2027.9798211461,-2040.427717179,-1867.0996912351 -gdb_101948,COC(C1CC1)C1CO1,1.97603,1.42611,0.90151,1.5346,79.03,-0.2511,0.0795,0.3306,1339.0582,0.180523,-424.17201,-424.162251,-424.161307,-424.207492,35.099,-1952.9159395481,-1965.4560794041,-1977.310979432,-1812.2993302651 -gdb_101949,COC(C1CN1)C1CN1,2.32032,1.27477,0.91389,3.5109,79.1,-0.2394,0.0707,0.3101,1328.8861,0.182698,-420.331441,-420.321898,-420.320953,-420.366441,34.57,-1892.085217088,-1904.760271379,-1916.614543898,-1750.8059583011 -gdb_101950,COC(C1CN1)C1CO1,2.28368,1.29657,0.91677,3.5856,75.42,-0.2391,0.0689,0.308,1309.5695,0.169865,-440.213489,-440.203986,-440.203042,-440.248599,33.875,-1830.340214015,-1842.1518159221,-1853.413719945,-1695.8675453511 -gdb_101951,COC(C1CO1)C1CO1,2.46921,1.34991,1.01976,1.9159,71.38,-0.2471,0.0806,0.3277,1210.592,0.157143,-460.093325,-460.084039,-460.083095,-460.128105,32.998,-1767.2071610341,-1778.26637965,-1788.935287668,-1639.2649785331 -gdb_101952,C1CC1C(CO)C2CC2,2.01207,1.29422,0.85234,1.7617,85.31,-0.2507,0.0799,0.3306,1417.7769,0.205416,-388.257455,-388.247645,-388.246701,-388.292484,37.006,-2142.866678902,-2157.1525487961,-2170.193440834,-1988.850869942 -gdb_101953,OCC(C1CC1)C1CO1,2.0126,1.33817,0.86912,1.0229,78.35,-0.255,0.0831,0.3381,1357.688,0.181454,-424.179727,-424.170134,-424.169189,-424.214747,35.259,-1957.7584265011,-1970.4027328511,-1982.25700537,-1816.8519080601 -gdb_101954,OCC(C1CC1)N1CC1,2.13298,1.34129,0.88735,1.4248,82.41,-0.235,0.08,0.3151,1354.7898,0.193674,-404.293535,-404.283926,-404.282982,-404.328366,35.975,-2016.9030322781,-2030.4258512281,-2042.873747261,-1869.1403505031 -gdb_101955,OCC(C1CN1)C1CO1,2.18611,1.2514,0.87946,3.6506,75.01,-0.2432,0.0626,0.3058,1340.9191,0.170107,-440.214486,-440.204889,-440.203945,-440.250151,34.38,-1830.9658404881,-1842.718456549,-1853.980360572,-1696.841439319 -gdb_101956,OCC(C1CN1)N1CC1,1.98714,1.44058,0.94653,3.8005,79.08,-0.2453,0.0677,0.313,1291.9711,0.18288,-420.334489,-420.325259,-420.324315,-420.36884,34.491,-1893.9978645201,-1906.8693291281,-1918.724229156,-1752.3113523921 -gdb_101957,OCC(C1CO1)C1CO1,2.23137,1.25703,0.89316,1.0537,71.31,-0.2621,0.0626,0.3247,1309.6984,0.15762,-460.098342,-460.088988,-460.088044,-460.133189,33.531,-1770.3553736871,-1781.371921691,-1792.0408297091,-1642.4552342891 -gdb_101958,OCC(C1CO1)N1CC1,2.74645,1.25495,1.09207,2.2325,75.13,-0.2241,0.0764,0.3005,1195.8917,0.170761,-440.213077,-440.204205,-440.203261,-440.247316,33.289,-1830.0816803071,-1842.289240393,-1853.551144416,-1695.062451304 -gdb_101959,CCC(C=O)(C#C)C#C,1.55384,1.44666,1.33852,1.9325,81.13,-0.2549,-0.0394,0.2155,1174.7099,0.130641,-384.625963,-384.61564,-384.614696,-384.66125,36.91,-1747.6276252161,-1756.260266529,-1765.743182537,-1633.886598894 -gdb_101960,CCC(C=O)(C#C)C#N,1.75801,1.51707,1.20698,2.6644,76.04,-0.2773,-0.0604,0.2169,1144.7727,0.120355,-400.729751,-400.719809,-400.718865,-400.764632,34.901,-1664.1513579641,-1672.133899953,-1681.023819956,-1556.532936955 -gdb_101961,CCC(C=O)(C#N)C#N,1.59667,1.44652,1.35088,2.232,70.66,-0.3038,-0.0817,0.2221,1127.002,0.109733,-416.831421,-416.821734,-416.82079,-416.866496,32.97,-1579.34602665,-1586.599403181,-1594.896327179,-1478.226716354 -gdb_101962,CNC(C=O)(C#C)C#C,1.75721,1.45501,1.2759,2.3363,77.94,-0.248,-0.0386,0.2094,1143.0772,0.119305,-400.657234,-400.646996,-400.646052,-400.692692,36.19,-1618.646287811,-1626.443087136,-1635.333007139,-1511.389939495 -gdb_101963,CNC(C=O)(C#C)C#N,1.77518,1.58012,1.23399,2.5895,72.9,-0.2507,-0.0623,0.1885,1107.8812,0.108737,-416.760872,-416.750998,-416.750053,-416.795666,34.378,-1535.075894209,-1542.211926557,-1550.508223046,-1433.780253884 -gdb_101964,CNC(C=O)(C#N)C#N,1.80279,1.45506,1.29735,3.9821,67.68,-0.2891,-0.0796,0.2096,1094.7931,0.098265,-432.86213,-432.85249,-432.851546,-432.897368,32.407,-1450.012029187,-1456.405718388,-1464.109646381,-1355.372376825 -gdb_101965,COC(C=O)(C#C)C#C,1.76014,1.51887,1.2841,2.7765,74.3,-0.2602,-0.0433,0.2169,1115.168,0.106307,-420.533162,-420.523018,-420.522074,-420.568353,35.373,-1553.0609296581,-1560.028162085,-1568.325086083,-1452.3746005721 -gdb_101966,COC(C=O)(C#C)C#N,1.78798,1.43965,1.39523,3.9002,69.63,-0.2753,-0.0674,0.2079,1081.2651,0.095723,-436.633825,-436.623968,-436.623024,-436.668989,33.491,-1467.6236967811,-1473.881844038,-1481.585772031,-1373.2977989191 -gdb_101967,COC(C=O)(C#N)C#N,1.81281,1.52523,1.2955,3.989,64.06,-0.3067,-0.085,0.2218,1068.3726,0.08517,-452.73533,-452.725745,-452.724801,-452.770461,31.644,-1382.7148264821,-1388.254475934,-1395.365407922,-1294.74559479 -gdb_101968,C#CC(CO)(C=O)C#C,1.58911,1.46971,1.3413,2.4666,74.06,-0.2569,-0.0462,0.2107,1124.2075,0.107323,-420.546181,-420.536159,-420.535214,-420.581284,35.444,-1561.230469329,-1568.274257854,-1576.570554343,-1460.488919451 -gdb_101969,OCC(C=O)(C#C)C#N,1.8437,1.50441,1.23133,4.1184,69.08,-0.2813,-0.0731,0.2083,1090.7662,0.097486,-436.652647,-436.643236,-436.642292,-436.687034,33,-1479.4346711791,-1485.97268745,-1493.676615443,-1384.621198824 -gdb_101970,C(C(C=O)(C#N)C#N)O,1.61818,1.47615,1.35778,2.303,63.76,-0.3017,-0.088,0.2137,1077.9531,0.086276,-452.749938,-452.740505,-452.739561,-452.784921,31.608,-1391.8814779541,-1397.516508774,-1404.627440762,-1303.81937493 -gdb_101971,CCC(C=O)(C=O)C#C,1.77376,1.56645,1.14515,2.0625,76.42,-0.2559,-0.0609,0.195,1160.8999,0.130777,-421.803688,-421.793485,-421.792541,-421.838899,35.785,-1722.4758094781,-1731.183124362,-1740.6660403701,-1608.4310688001 -gdb_101972,CCC(C=O)(C=O)C#N,1.77705,1.51669,1.17513,3.2196,70.7,-0.2806,-0.0829,0.1977,1143.2363,0.12021,-437.910123,-437.90013,-437.899186,-437.945761,33.782,-1640.6605585491,-1648.61047007,-1657.500390073,-1533.261138181 -gdb_101973,CNC(C=O)(C=O)C#C,1.7813,1.47209,1.29024,2.0449,72.7,-0.2355,-0.0507,0.1849,1121.4154,0.119167,-437.839056,-437.828807,-437.827863,-437.874704,35.275,-1596.0653764461,-1603.854645663,-1612.744565666,-1488.672231168 -gdb_101974,CNC(C=O)(C=O)C#N,1.5894,1.57422,1.31647,3.0516,67.72,-0.2651,-0.0867,0.1785,1108.4304,0.108889,-453.946223,-453.936422,-453.935478,-453.981481,33.115,-1514.709462105,-1521.890675101,-1530.187599099,-1413.448962284 -gdb_101975,COC(C=O)(C=O)C#C,1.81645,1.47177,1.31405,1.8295,69.53,-0.2464,-0.0581,0.1883,1097.9547,0.10622,-457.711053,-457.700891,-457.699947,-457.7469,34.36,-1528.0132804141,-1534.96859017,-1543.265514168,-1427.48257356 -gdb_101976,COC(C=O)(C=O)C#N,1.88582,1.54606,1.23526,2.3523,64.12,-0.2757,-0.0831,0.1926,1078.4321,0.095863,-473.817487,-473.807717,-473.806773,-473.852666,32.422,-1446.1974019761,-1452.5095150071,-1460.2134430001,-1351.624893077 -gdb_101977,C#CC(CO)(C=O)C=O,1.73197,1.49132,1.221,4.1677,68.42,-0.2524,-0.0607,0.1917,1122.9989,0.106836,-457.720953,-457.710663,-457.709719,-457.757283,34.667,-1534.2256195141,-1541.1006081181,-1549.3975321161,-1433.997999507 -gdb_101978,C(C(C=O)(C=O)C#N)O,1.99896,1.41911,1.18344,3.9175,63.95,-0.2899,-0.0997,0.1901,1094.6867,0.097131,-473.829238,-473.819676,-473.818732,-473.86473,32.07,-1453.5712602351,-1460.0138951381,-1467.7178231311,-1359.195161653 -gdb_101979,CCC(C=O)(C=O)C=O,1.68808,1.47816,1.2508,1.5336,69.79,-0.2608,-0.0588,0.2019,1147.4673,0.13088,-458.983522,-458.973289,-458.972345,-459.019432,34.558,-1698.6474102211,-1707.3352723261,-1716.8181883341,-1584.785274662 -gdb_101980,CNC(C=O)(C=O)C=O,1.99284,1.40951,1.25086,3.2071,67.82,-0.2463,-0.0731,0.1732,1112.0323,0.119272,-475.019378,-475.009299,-475.008354,-475.054789,34.053,-1572.5432015811,-1580.438519819,-1589.327812313,-1464.745312998 -gdb_101981,COC(C=O)(C=O)C=O,1.8863,1.59689,1.17764,0.1097,65.22,-0.2564,-0.0713,0.185,1094.3115,0.106634,-494.894425,-494.884502,-494.883558,-494.92995,33.111,-1506.4050079991,-1513.509664897,-1521.8065888951,-1405.416219575 -gdb_101982,C(C(C=O)(C=O)C=O)O,1.87281,1.46491,1.21749,1.0997,63.09,-0.272,-0.0821,0.1899,1097.4467,0.108198,-494.907291,-494.897675,-494.896731,-494.942683,32.448,-1514.4785387931,-1521.775840954,-1530.0727649521,-1413.406291672 -gdb_101983,CC(C)N=C(C=O)NC,2.10775,1.03265,0.81663,0.5381,87.02,-0.2209,-0.0665,0.1544,1527.8749,0.179232,-420.423361,-420.412056,-420.411112,-420.461363,39.007,-1949.765844368,-1961.335227801,-1973.190127829,-1810.370367599 -gdb_101984,CNC(=NC1CC1)C=O,2.4616,1.02324,0.77049,0.71,87.25,-0.2096,-0.0654,0.1442,1499.2895,0.157331,-419.199906,-419.189856,-419.188911,-419.235972,35.215,-1809.888440687,-1820.468242427,-1831.136522936,-1682.649068266 -gdb_101985,CNC(=NCC#C)C=O,2.30509,1.12678,0.85609,0.668,79.78,-0.2288,-0.0727,0.1561,1372.6264,0.132602,-417.972519,-417.962093,-417.961149,-418.009162,35.593,-1667.543671618,-1676.110424486,-1685.593340494,-1554.037333662 -gdb_101986,CNC(=NCC#N)C=O,2.31781,1.12293,0.85134,3.9795,74.99,-0.2455,-0.0876,0.1579,1351.8991,0.122349,-434.079831,-434.06982,-434.068876,-434.116169,33.457,-1586.278746082,-1594.216734932,-1603.106654935,-1478.958391848 -gdb_101987,CNC(=NCC=O)C=O,2.5692,0.85381,0.659,2.8735,76.77,-0.2315,-0.081,0.1505,1627.4464,0.132051,-455.153691,-455.143149,-455.142205,-455.19154,34.645,-1644.554879403,-1653.048213718,-1662.531129726,-1531.549293629 -gdb_101988,CCC(C=O)C#CC#C,3.32374,0.70438,0.59854,2.1908,93.48,-0.2457,-0.0437,0.202,1805.8077,0.131826,-384.648814,-384.638513,-384.637569,-384.685204,35.785,-1761.9668333751,-1770.613279886,-1780.096195894,-1648.91794948 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-gdb_102093,COC(C=O)C1(C)CN1,1.93439,1.51433,1.01009,2.3288,76.79,-0.2425,-0.0363,0.2062,1248.0921,0.168089,-440.254999,-440.244861,-440.243917,-440.290391,36.085,-1856.3881126051,-1867.8012462971,-1879.06315032,-1722.092401479 -gdb_102094,COC(C=O)C1(C)CO1,2.05929,1.53673,0.98608,2.772,72.21,-0.2483,-0.0322,0.2162,1232.2784,0.154974,-460.13543,-460.12539,-460.124446,-460.170684,35.482,-1793.6284274791,-1804.214504309,-1814.883412327,-1665.983684244 -gdb_102095,COC(C=O)C1(O)CC1,2.05503,1.36471,1.04303,2.7873,72.69,-0.2387,-0.0319,0.2068,1239.8006,0.155219,-460.136881,-460.126756,-460.125811,-460.172716,35.912,-1794.5389430381,-1805.071681603,-1815.7399621121,-1667.258782532 -gdb_102096,OCC(C=O)C1(O)CC1,2.2239,1.31234,1.03031,2.4608,71.62,-0.2479,-0.0327,0.2152,1227.2542,0.156558,-460.147544,-460.137771,-460.136827,-460.182571,35.577,-1801.2300715051,-1811.983693238,-1822.652601256,-1673.442883727 -gdb_102097,CC1CC1C(CO)C=O,2.07819,1.15303,0.85859,4.0262,79.97,-0.2375,-0.0121,0.2254,1418.6589,0.17983,-424.215894,-424.205456,-424.204511,-424.252112,37.128,-1980.4535445041,-1992.5676057491,-2004.4218782681,-1840.2987818451 -gdb_102098,CC1CN1C(CO)C=O,2.20582,1.16785,0.96263,4.1912,76.22,-0.2476,-0.0273,0.2203,1324.0546,0.16824,-440.25376,-440.243692,-440.242748,-440.289769,35.772,-1855.610628954,-1867.0676882761,-1878.329592299,-1721.702090881 -gdb_102099,CC1NC1C(CO)C=O,2.51012,1.09642,0.91721,4.8816,76.17,-0.2374,-0.0083,0.2291,1353.694,0.168739,-440.257095,-440.246975,-440.246031,-440.292584,36.139,-1857.703371469,-1869.1278003231,-1880.389704346,-1723.468528716 -gdb_102100,CC1OC1C(CO)C=O,2.55511,1.10572,0.92304,4.032,72.43,-0.2483,-0.0179,0.2304,1328.9626,0.155834,-460.140669,-460.130608,-460.129664,-460.176222,35.433,-1796.9159471301,-1807.4888462711,-1818.157754289,-1669.458829086 -gdb_102101,CCC(C=O)C1CC1C,2.18011,1.13189,0.85077,2.5989,86.73,-0.2405,-0.017,0.2235,1471.866,0.203164,-388.295766,-388.284996,-388.284051,-388.332529,38.486,-2166.9071762011,-2180.590637455,-2193.630901984,-2013.9794678471 -gdb_102102,CCC(C=O)C1CC1O,2.26611,1.20652,0.90484,3.2178,79.24,-0.2454,-0.0408,0.2046,1365.6472,0.180462,-424.2229,-424.213028,-424.212083,-424.257889,36.326,-1984.8498725581,-1997.319103897,-2009.173376416,-1843.923901338 -gdb_102103,CCC(C=O)C1CN1C,2.25909,1.15212,0.863,2.5915,83.43,-0.2298,-0.0238,0.206,1428.698,0.191411,-404.326198,-404.315619,-404.314674,-404.362748,37.476,-2037.399358745,-2050.3134939651,-2062.760762489,-1890.715364941 -gdb_102104,CCC(C=O)C1NC1C,2.17787,1.10654,0.85091,2.922,83.4,-0.2454,-0.021,0.2243,1464.3255,0.191779,-404.338799,-404.328104,-404.32716,-404.376048,37.652,-2045.3065996541,-2058.14794383,-2070.595839863,-1899.0612346411 -gdb_102105,CCC(C=O)C1OC1C,2.18467,1.10083,0.85653,1.2573,79.77,-0.2488,-0.0286,0.2201,1445.9319,0.178939,-424.221744,-424.21113,-424.210185,-424.258945,36.942,-1984.1244721541,-1996.1280918151,-2007.9823643341,-1844.586550842 -gdb_102106,CCC(C=O)N1CC1C,1.76997,1.47291,0.89616,2.4964,83.43,-0.2357,-0.0223,0.2134,1373.3239,0.191271,-404.329727,-404.319211,-404.318267,-404.366022,37.588,-2039.613838006,-2052.567506293,-2065.015402326,-1892.769829407 -gdb_102107,CCN(C=O)C1CC1C,1.80966,1.45047,0.99078,3.6451,83.77,-0.2343,0.0294,0.2637,1324.7629,0.193124,-404.362176,-404.352047,-404.351103,-404.39775,36.931,-2059.975877547,-2073.1723918171,-2085.62028785,-1912.679434959 -gdb_102108,CCN(C=O)C1CC1O,1.81526,1.51595,1.00352,2.414,76.32,-0.2339,0.0231,0.257,1262.4683,0.16917,-440.283538,-440.273522,-440.272578,-440.319077,35.944,-1874.2965919561,-1885.786281746,-1897.048185769,-1740.093124653 -gdb_102109,CN1CC1C(CO)C=O,2.13131,1.18277,0.8768,3.0568,77.13,-0.2306,-0.0199,0.2107,1371.3981,0.168002,-440.246334,-440.236047,-440.235102,-440.282494,36.138,-1850.95074712,-1862.270381971,-1873.531658485,-1717.136962906 -gdb_102110,COC(C=O)C1CC1C,2.18053,1.21854,0.90321,1.9776,80.5,-0.2393,-0.0295,0.2098,1368.9688,0.179365,-424.208322,-424.197912,-424.196968,-424.244609,36.734,-1975.7020463561,-1987.833677853,-1999.688577881,-1835.590581818 -gdb_102111,COC(C=O)C1CC1O,2.15902,1.21156,0.91528,2.9833,73.6,-0.2367,-0.0253,0.2114,1332.7848,0.155444,-460.129651,-460.119356,-460.118412,-460.166564,35.637,-1790.0020529681,-1800.428115003,-1811.097023021,-1663.398347164 -gdb_102112,COC(C=O)C1CN1C,2.20281,1.26123,0.91486,2.3986,76.94,-0.2318,-0.037,0.1948,1335.1265,0.16736,-440.237491,-440.227193,-440.226249,-440.273573,35.883,-1845.4016850331,-1856.714417285,-1867.976321308,-1711.538955117 -gdb_102113,COC(C=O)C1NC1C,2.03477,1.3578,0.99202,2.8824,76.5,-0.2361,-0.0207,0.2154,1283.3085,0.168007,-440.247015,-440.236738,-440.235794,-440.28297,35.949,-1851.378080749,-1862.70399069,-1873.965894713,-1717.43565719 -gdb_102114,COC(C=O)C1OC1C,2.20869,1.28071,0.8934,3.0302,73.44,-0.2471,-0.0366,0.2106,1327.5478,0.154994,-460.131348,-460.121116,-460.120172,-460.167708,35.186,-1791.0669357411,-1801.532530843,-1812.2014388611,-1664.11621746 -gdb_102115,OCC(C=O)C1CC1O,2.35619,1.19959,0.89726,2.4875,71.8,-0.2459,-0.0405,0.2054,1311.7751,0.157167,-460.144715,-460.135108,-460.134163,-460.179585,34.96,-1799.4548485441,-1810.312636771,-1820.9809172801,-1671.569141853 -gdb_102116,CCC(C=O)C1CCC1,2.35119,1.07533,0.79123,2.7395,86.82,-0.2425,-0.0185,0.224,1518.0052,0.20421,-388.297047,-388.286791,-388.285847,-388.333451,36.82,-2167.7110152301,-2181.7170161101,-2194.757908148,-2014.5580311451 -gdb_102117,CCC(C=O)C1CCO1,2.5796,1.14978,0.92897,1.9511,78.66,-0.242,-0.0252,0.2168,1354.6847,0.180616,-424.219459,-424.209534,-424.20859,-424.255399,34.975,-1982.690614089,-1995.1265874511,-2006.9814874791,-1842.361403928 -gdb_102118,CCC(C=O)C1COC1,2.32183,1.11052,0.81417,3.124,78.99,-0.2482,-0.0293,0.2189,1443.8605,0.180512,-424.213794,-424.203697,-424.202753,-424.250598,34.941,-1979.1357756041,-1991.463817418,-2003.318717446,-1839.3487332191 -gdb_102119,CCN(C=O)C1CCC1,1.99096,1.30438,0.92854,3.737,84.49,-0.2352,0.0285,0.2637,1366.6369,0.194548,-404.365578,-404.355999,-404.355055,-404.400522,35.285,-2062.1106631651,-2075.652307385,-2088.100203418,-1914.418889907 -gdb_102120,CCN(C=O)C1COC1,2.3894,1.23697,0.97818,4.9264,76.12,-0.2386,0.0175,0.2561,1288.9757,0.170692,-440.280711,-440.271301,-440.270356,-440.315759,33.514,-1872.522624013,-1884.392584257,-1895.653860771,-1738.011049791 -gdb_102121,COC(C=O)C1CCC1,2.28303,1.18836,0.8344,1.8062,80.22,-0.2406,-0.03,0.2106,1419.058,0.180183,-424.21079,-424.200776,-424.199832,-424.246861,35.233,-1977.250738568,-1989.6308636291,-2001.485763657,-1837.003732086 -gdb_102122,COC(C=O)C1CCO1,2.67526,1.19734,0.97677,1.9426,72.04,-0.2429,-0.0311,0.2117,1275.4152,0.156575,-460.131848,-460.122214,-460.12127,-460.167255,33.375,-1791.3806902411,-1802.221535725,-1812.890443743,-1663.831955883 -gdb_102123,COC(C=O)C1COC1,2.22734,1.25878,0.87892,2.5895,72.42,-0.2462,-0.0396,0.2066,1328.6207,0.156657,-460.127925,-460.118194,-460.11725,-460.163809,33.289,-1788.9189724341,-1799.6989495451,-1810.3678575631,-1661.6695598691 -gdb_102124,OCC(C=O)C1CCC1,2.39533,1.09775,0.80044,3.9345,79.78,-0.2406,-0.0147,0.2259,1448.7614,0.180887,-424.217163,-424.207217,-424.206273,-424.252965,35.473,-1981.2498534251,-1993.672649098,-2005.527549126,-1840.8340470221 -gdb_102125,OCC(C=O)C1CCO1,2.65296,1.16666,0.94528,2.7915,71.52,-0.2424,-0.0205,0.2218,1282.9921,0.157251,-460.140437,-460.13077,-460.129825,-460.176041,33.658,-1796.7703650421,-1807.590502729,-1818.258783238,-1669.345249957 -gdb_102126,OCC(C=O)C1COC1,2.36307,1.15307,0.82842,3.9134,71.42,-0.2448,-0.0274,0.2173,1366.1325,0.157128,-460.135688,-460.125923,-460.124979,-460.171562,33.602,-1793.7903248011,-1804.548966606,-1815.2178746241,-1666.534637146 -gdb_102127,OCC(C=O)N1CCC1,2.34206,1.22029,0.91001,3.8932,76.18,-0.2417,-0.0291,0.2126,1320.0554,0.169727,-440.25588,-440.246353,-440.245409,-440.291418,33.925,-1856.940948034,-1868.737489725,-1879.999393748,-1722.7368532221 -gdb_102128,CCC([NH+]=CN)C([O-])=O,2.34564,1.30908,0.90541,2.7748,71.59,-0.2402,0.0172,0.2574,1306.5815,0.160321,-456.388451,-456.379312,-456.378368,-456.422888,33.665,-1791.526272329,-1802.6771072591,-1813.3460152771,-1663.008664075 -gdb_102129,CCN(C=NC)C(=O)C,2.25432,1.14286,0.81045,2.2747,86.09,-0.2374,-0.0091,0.2284,1480.6997,0.180612,-420.449692,-420.439082,-420.438138,-420.48548,37.665,-1966.288783847,-1978.294286035,-1990.149186063,-1825.504002152 -gdb_102130,CCN(C=NC)C(=O)N,2.27702,1.15135,0.81443,2.9801,82.28,-0.2324,0.0123,0.2446,1449.4782,0.170031,-436.51415,-436.503703,-436.502759,-436.5499,37.347,-1858.132587625,-1869.351193527,-1880.61309755,-1723.701334555 -gdb_102131,NC=[NH+]C(CO)C([O-])=O,1.5621,1.16264,0.78878,2.1345,79.33,-0.1538,-0.0017,0.1521,1477.1957,0.131484,-492.272024,-492.260567,-492.259623,-492.31135,37.389,-1582.134049137,-1590.052585208,-1599.535501216,-1469.799270484 -gdb_102132,CC#CC(CO)CC#C,3.22502,0.77107,0.64077,2.0563,87.75,-0.2438,0.033,0.2768,1738.5029,0.155617,-385.830578,-385.819607,-385.818663,-385.869015,38.06,-1875.6827593371,-1885.6858803061,-1896.354788324,-1750.547424593 -gdb_102133,CC#CC(CO)CC#N,3.26835,0.77424,0.64504,4.705,82.25,-0.2572,0.015,0.2722,1702.998,0.14529,-401.938021,-401.927375,-401.926431,-401.976204,36.065,-1794.5000374801,-1803.8179186211,-1813.893830634,-1675.5826894171 -gdb_102134,CCC(CC#C)C#CC,2.42338,0.83254,0.64282,0.8619,94.61,-0.2452,0.0445,0.2897,1777.577,0.178728,-349.908429,-349.897007,-349.896063,-349.947144,39.668,-2060.8681953451,-2072.366042752,-2084.22094278,-1922.792370003 -gdb_102135,CCC(CC#N)C#CC,2.42387,0.83476,0.64366,4.3693,89.16,-0.26,0.0258,0.2858,1745.3165,0.168482,-366.016963,-366.00591,-366.004966,-366.055389,37.57,-1980.370085807,-1991.210303782,-2002.472207805,-1848.4902843311 -gdb_102136,CNC(CC#N)C#CC,2.95178,0.80939,0.68404,5.4364,85.44,-0.2377,0.0285,0.2662,1665.5636,0.157472,-382.049551,-382.038654,-382.03771,-382.087336,36.842,-1852.215177755,-1862.264106881,-1872.933014899,-1726.310516977 -gdb_102137,COC(CC#C)C#CC,2.74244,0.83179,0.66023,2.0118,87.72,-0.2509,0.0356,0.2865,1710.1473,0.154702,-385.820208,-385.809036,-385.808092,-385.858308,38.013,-1869.175491007,-1879.0524826671,-1889.721390685,-1743.82868573 -gdb_102138,COC(CC#N)C#CC,2.76165,0.83271,0.66122,5.3669,82.44,-0.2681,0.0191,0.2872,1678.1729,0.144499,-401.928784,-401.917991,-401.917046,-401.96665,35.907,-1788.7037368471,-1797.929374165,-1808.004658669,-1669.587468431 -gdb_102139,CC(=O)C(CO)CC#C,2.44238,1.10426,0.84593,2.6013,77.89,-0.2534,-0.0256,0.2278,1379.0437,0.155535,-423.009732,-422.999256,-422.998311,-423.046313,37.25,-1851.42765396,-1861.7407643751,-1872.409044884,-1724.87163884 -gdb_102140,CC(=O)C(CO)CC#N,2.66384,1.05104,0.8352,3.352,73.23,-0.2626,-0.0363,0.2263,1373.0563,0.144977,-439.117143,-439.106939,-439.105994,-439.15321,35.427,-1770.2248518151,-1779.819464425,-1789.894748929,-1649.723671036 -gdb_102141,CCC(CC#C)C(C)=O,2.1462,1.05319,0.84478,2.2282,85.17,-0.2442,-0.0185,0.2256,1471.4133,0.178345,-387.086172,-387.075091,-387.074147,-387.123981,39.106,-2035.727674769,-2047.4388752361,-2059.293775264,-1896.8273026011 -gdb_102142,CCC(CC#C)C(N)=O,2.50323,1.03298,0.9099,3.4254,80.84,-0.2453,0.0254,0.2706,1378.9737,0.168268,-403.158014,-403.147111,-403.146167,-403.194712,38.733,-1932.2050050031,-1943.1387218191,-1954.400625842,-1798.9848443031 -gdb_102143,CCC(CC#N)C(C)=O,2.22407,1.04772,0.84203,3.6596,79.99,-0.2602,-0.0327,0.2275,1440.7893,0.168205,-403.194415,-403.183776,-403.182832,-403.231103,36.971,-1955.046960112,-1966.1463393041,-1977.408243327,-1821.8205243221 -gdb_102144,CCC(CC#N)C(N)=O,2.51756,1.03954,0.91393,4.9334,75.65,-0.2615,0.0112,0.2728,1346.656,0.158036,-419.267049,-419.256538,-419.255594,-419.303558,36.615,-1852.021277474,-1862.311797565,-1872.980705583,-1725.0598915401 -gdb_102145,CCN(CC#C)C(=O)C,1.87118,1.33071,0.90529,3.1924,82.17,-0.2405,0.0264,0.2669,1363.8931,0.167807,-403.145508,-403.13476,-403.133816,-403.182915,37.8,-1924.357377449,-1935.3883581601,-1946.650262183,-1791.58212063 -gdb_102146,CCN(CC#C)C(=O)N,2.01764,1.27384,0.89289,3.7856,78.75,-0.2389,0.0403,0.2792,1347.2747,0.15757,-419.208638,-419.198291,-419.197347,-419.244755,37.24,-1815.3678492751,-1825.761280842,-1836.43018886,-1688.1604798131 -gdb_102147,CCN(CC#N)C(=O)C,1.87235,1.33462,0.9025,3.5379,77.27,-0.258,0.0076,0.2657,1340.7118,0.157401,-419.251124,-419.240731,-419.239787,-419.288201,35.833,-1842.028196649,-1852.392762802,-1863.06167082,-1715.423235827 -gdb_102148,CCN(CC#N)C(=O)N,2.08112,1.30243,0.89807,2.3901,73.52,-0.255,0.0096,0.2646,1307.52,0.147284,-435.315303,-435.305318,-435.304374,-435.351478,35.049,-1733.696925416,-1743.428334988,-1753.504247001,-1612.903325443 -gdb_102149,C[NH2+]C(CC#C)C([O-])=O,2.30965,1.14115,0.85971,4.6931,74.01,-0.2524,0.0083,0.2607,1351.4979,0.145997,-439.080188,-439.070359,-439.069414,-439.115586,35.031,-1747.0352567201,-1756.8651852051,-1766.940469709,-1626.1142724201 -gdb_102150,CNC(CC#N)C(C)=O,2.44545,1.08118,0.81718,3.1079,76.92,-0.2358,-0.0295,0.2062,1412.6639,0.156561,-419.230342,-419.219559,-419.218615,-419.268274,36.619,-1828.987304611,-1839.107142254,-1849.776050272,-1702.918863984 -gdb_102151,CNC(CC#N)C(N)=O,2.41032,1.13821,0.80592,4.8654,73.4,-0.2402,0.0139,0.2541,1375.413,0.147216,-435.306936,-435.296873,-435.295929,-435.34295,35.511,-1728.446557613,-1738.129021483,-1748.204933496,-1607.551928691 -gdb_102152,C[NH2+]C(CC#N)C([O-])=O,2.43144,1.14408,0.81489,3.1018,68.89,-0.261,-0.003,0.258,1344.5962,0.135566,-455.186374,-455.176876,-455.175932,-455.221755,33.149,-1665.06375605,-1674.2122097611,-1683.695125769,-1550.509478064 -gdb_102153,COC(CC#C)C(C)=O,2.30483,1.17182,0.89999,2.624,78.25,-0.2396,-0.0204,0.2192,1349.4596,0.154371,-422.998202,-422.987451,-422.986506,-423.034767,37.468,-1844.1924751901,-1854.3330206301,-1865.001301139,-1717.6264199261 -gdb_102154,COC(CC#C)C(N)=O,2.45484,1.18638,0.89037,3.1975,74.96,-0.24,0.0207,0.2606,1318.4416,0.144703,-439.072045,-439.061839,-439.060895,-439.107665,36.604,-1741.9254509331,-1751.5188085251,-1761.594720538,-1621.1437736311 -gdb_102155,COC(CC#N)C(C)=O,2.28304,1.14845,0.83248,3.7455,73.57,-0.2541,-0.0376,0.2165,1377.5281,0.143991,-439.104337,-439.093889,-439.092945,-439.140832,35.472,-1762.188971561,-1771.6304719751,-1781.706383988,-1641.956364634 -gdb_102156,COC(CC#N)C(N)=O,2.45299,1.20559,0.9115,1.7701,69.7,-0.2542,0.0063,0.2605,1276.1083,0.134237,-455.179619,-455.169673,-455.168729,-455.215199,34.716,-1660.8249327551,-1669.6922624341,-1679.175178442,-1546.3955290601 -gdb_102157,NC(=O)C(CO)CC#C,2.62151,1.1194,0.84142,4.2964,74.52,-0.2526,0.0131,0.2657,1344.1047,0.145957,-439.086224,-439.076355,-439.075411,-439.121546,36.176,-1750.822901044,-1760.627729169,-1770.703641182,-1629.8542260601 -gdb_102158,NC(=O)C(CO)CC#N,2.71306,1.06402,0.84172,4.358,69.3,-0.2637,0.0039,0.2676,1333.2993,0.134738,-455.189923,-455.179846,-455.178902,-455.225908,35.093,-1667.2907854911,-1676.0759114911,-1685.558827499,-1553.115522941 -gdb_102159,[NH3+]CC(CC#C)C([O-])=O,2.49267,1.11178,0.86076,6.3178,73.93,-0.2492,0.0231,0.2723,1352.8237,0.146588,-439.084585,-439.07498,-439.074036,-439.119567,35,-1749.7944137931,-1759.7649042941,-1769.840816307,-1628.6123857491 -gdb_102160,[NH3+]CC(CC#N)C([O-])=O,2.54389,1.11542,0.86087,8.675,69.07,-0.2668,0.0095,0.2763,1322.545,0.136387,-455.192915,-455.183707,-455.182763,-455.227682,32.844,-1669.1682924191,-1678.4987237401,-1687.9816397481,-1554.2287239071 -gdb_102161,CC(C)C(CO)CC#C,1.57157,1.25529,0.85636,1.9332,87.59,-0.2523,0.0585,0.3108,1489.3814,0.202435,-388.258668,-388.247331,-388.246386,-388.295175,41.441,-2143.6278473191,-2156.95551097,-2169.995775499,-1990.539496661 -gdb_102162,CC(C)C(CO)CC#N,1.57284,1.26908,0.8595,5.211,82.46,-0.2816,0.0398,0.3213,1458.3586,0.192292,-404.368278,-404.357323,-404.356379,-404.404646,39.285,-2063.804937465,-2076.4831293011,-2088.931025334,-1917.0067370231 -gdb_102163,CC(O)C(CO)CC#C,2.31075,1.04162,0.88207,3.4601,80.27,-0.2476,0.0464,0.294,1411.8957,0.179549,-424.187765,-424.176992,-424.176048,-424.223527,39.698,-1962.8023438431,-1974.7061895731,-1986.561089601,-1822.3614370801 -gdb_102164,CC(O)C(CO)CC#N,2.44824,1.05071,0.7781,4.0298,75.78,-0.2678,0.027,0.2947,1452.9938,0.168817,-440.295711,-440.285137,-440.284192,-440.331964,37.852,-1881.9352590131,-1893.0747987811,-1904.336075295,-1748.179833136 -gdb_102165,CCC(CC#C)C(C)C,2.15836,1.05374,0.79879,0.7393,94.76,-0.2565,0.0565,0.313,1562.7472,0.225957,-352.334583,-352.32305,-352.322106,-352.371504,42.635,-2327.5984259031,-2342.5808307871,-2356.807714835,-2161.6549258711 -gdb_102166,CCC(CC#C)C(C)O,1.83333,1.1209,0.83287,2.015,88.1,-0.2529,0.0613,0.3142,1516.3581,0.202069,-388.264447,-388.252997,-388.252052,-388.301402,41.616,-2147.2542218301,-2160.5109769641,-2173.551241493,-1994.4469952041 -gdb_102167,CCC(CC#N)C(C)C,2.04406,1.08185,0.8864,4.0443,89.27,-0.3019,0.0339,0.3358,1480.5705,0.21585,-368.443183,-368.432069,-368.431125,-368.479507,40.512,-2247.141731959,-2261.4978828611,-2275.131770904,-2087.2009830211 -gdb_102168,CCC(CC#N)C(C)O,2.16692,1.04761,0.86954,3.1755,82.52,-0.2685,0.0298,0.2984,1449.4325,0.19219,-404.371079,-404.36017,-404.359226,-404.407344,39.354,-2065.562590174,-2078.269647424,-2090.717543457,-1918.6997563051 -gdb_102169,CCN(CC#N)C(C)C,1.86423,1.1535,0.88246,4.3409,86.97,-0.2268,0.0298,0.2566,1466.973,0.203387,-384.475443,-384.46422,-384.463276,-384.51261,39.976,-2118.781000955,-2132.1795731231,-2145.220465161,-1965.746616071 -gdb_102170,CN(C)C(CO)CC#N,1.93101,1.23887,0.94584,5.7197,79.65,-0.2137,0.0445,0.2582,1346.8468,0.180352,-420.3975,-420.386593,-420.385649,-420.434196,38.342,-1933.537834119,-1945.356966134,-1957.211866162,-1793.322830596 -gdb_102171,COC(CC#C)C(C)C,2.45377,1.00582,0.84752,0.5393,88.46,-0.2412,0.0496,0.2908,1498.4756,0.201717,-388.254325,-388.242871,-388.241926,-388.291311,41.168,-2140.902575732,-2154.15682083,-2167.197085359,-1988.114801885 -gdb_102172,COC(CC#C)C(C)O,2.27192,1.1013,0.80007,1.6407,81.37,-0.2402,0.0544,0.2947,1467.1565,0.177916,-424.181655,-424.170386,-424.169442,-424.218667,40.109,-1958.968263853,-1970.5608651191,-1982.415765147,-1819.3117433401 -gdb_102173,COC(CC#N)C(C)C,2.35955,1.09566,0.80027,3.7422,83.17,-0.2601,0.0342,0.2943,1477.9224,0.191396,-404.363198,-404.35207,-404.351126,-404.400022,39.153,-2060.6171917451,-2073.1868245241,-2085.634720557,-1914.105135407 -gdb_102174,COC(CC#N)C(C)O,2.29249,1.10542,0.80186,3.491,76.34,-0.263,0.0352,0.2981,1437.0519,0.167827,-440.291044,-440.280203,-440.279259,-440.327863,37.904,-1879.00667451,-1889.978669375,-1901.240573398,-1745.6064187271 -gdb_102175,CCC(CC#C)C1CC1,2.19794,1.06172,0.77695,0.7717,91.77,-0.2551,0.0573,0.3124,1540.3597,0.203677,-351.115809,-351.105365,-351.104421,-351.151494,38.978,-2190.6583918511,-2204.5470485481,-2217.587940586,-2037.3102524671 -gdb_102176,CCC(CC#C)C1CO1,2.17211,1.08871,0.78366,1.8368,84.52,-0.2601,0.0535,0.3136,1490.1457,0.179758,-387.039051,-387.028813,-387.027868,-387.074765,37.216,-2006.15882318,-2018.3990137341,-2030.253286253,-1865.9438196571 -gdb_102177,CCC(CC#C)N1CC1,2.39154,1.16845,0.84376,0.9267,88.46,-0.232,0.0524,0.2844,1423.4641,0.191985,-367.149891,-367.139691,-367.138746,-367.185193,37.962,-2063.4409822451,-2076.5935708851,-2089.040839409,-1916.2298808811 -gdb_102178,CCC(CC#N)C1CC1,2.20322,1.06582,0.77757,4.1686,86.6,-0.2892,0.0376,0.3269,1510.3806,0.193531,-367.225124,-367.215062,-367.214118,-367.260628,36.827,-2110.650366842,-2123.8895517241,-2136.337447757,-1963.5660222961 -gdb_102179,CCC(CC#N)C1CN1,2.05902,1.15119,0.80495,2.6094,82.97,-0.2552,0.0275,0.2827,1451.9219,0.182467,-383.259819,-383.249845,-383.248901,-383.295815,35.794,-1983.817620253,-1996.2228456741,-2008.077745702,-1843.4193841021 -gdb_102180,CCC(CC#N)C1CO1,2.16677,1.09736,0.78561,4.2453,79.37,-0.2816,0.0336,0.3152,1458.9901,0.169571,-403.147838,-403.13797,-403.137026,-403.183425,35.08,-1925.819473419,-1937.4026620501,-1948.664566073,-1791.9021502201 -gdb_102181,CCC(CC#N)N1CC1,2.40911,1.18166,0.8503,3.6664,83.35,-0.245,0.0336,0.2786,1388.4314,0.18185,-383.259486,-383.249669,-383.248725,-383.294582,35.801,-1983.608659756,-1996.11240409,-2007.967304118,-1842.6456655051 -gdb_102182,CCN(CC#N)C1CC1,2.32664,1.23616,0.87706,4.1143,83.61,-0.2387,0.0255,0.2642,1363.0615,0.181694,-383.252726,-383.242895,-383.241951,-383.287958,35.878,-1979.366698916,-1991.861658124,-2003.716558152,-1838.489045889 -gdb_102183,CNC(CC#N)C1CN1,2.40621,1.05855,0.81929,4.0576,79.58,-0.2323,0.0381,0.2704,1428.2508,0.171208,-399.297314,-399.287408,-399.286463,-399.333203,35.207,-1858.741898864,-1870.3006146441,-1881.561891158,-1724.6538932171 -gdb_102184,CNC(CC#N)C1CO1,2.40949,1.06832,0.82363,5.1159,75.99,-0.2351,0.0385,0.2736,1405.7548,0.158316,-419.179495,-419.169609,-419.168665,-419.215606,34.54,-1797.080354488,-1807.763067704,-1818.431975722,-1669.869219972 -gdb_102185,COC(CC#C)C1CC1,2.96958,1.02746,0.83458,0.9193,85,-0.2419,0.0518,0.2937,1430.1752,0.179717,-387.03105,-387.020697,-387.019753,-387.067128,37.371,-2001.138123671,-2013.30615069,-2025.161050718,-1861.1515334241 -gdb_102186,COC(CC#C)C1CN1,2.18261,1.26123,0.86318,1.8676,80.93,-0.244,0.0491,0.2931,1362.5642,0.168581,-403.071236,-403.061155,-403.060211,-403.106743,36.311,-1877.7510290011,-1889.2005582151,-1900.462462238,-1743.783505082 -gdb_102187,COC(CC#C)C1CO1,2.37827,1.09944,0.81543,2.1706,77.65,-0.2553,0.0547,0.3099,1416.8112,0.155504,-422.952503,-422.942346,-422.941402,-422.988562,35.712,-1815.515941399,-1826.029227185,-1836.698135203,-1688.6323665811 -gdb_102188,COC(CC#N)C1CC1,2.98346,1.03651,0.84159,3.5061,79.88,-0.2642,0.0326,0.2968,1394.5484,0.169528,-403.140326,-403.130344,-403.1294,-403.176239,35.24,-1921.1056258111,-1932.617278416,-1943.879182439,-1787.3928705461 -gdb_102189,COC(CC#N)C1CN1,2.43055,1.08768,0.81583,3.8671,76.34,-0.263,0.034,0.297,1405.1863,0.158381,-419.178957,-419.169235,-419.168291,-419.214384,34.205,-1796.7427546461,-1807.528379338,-1818.197287356,-1669.1024039741 -gdb_102190,COC(CC#N)C1CO1,2.38033,1.1071,0.81738,4.7827,72.69,-0.2727,0.0342,0.3069,1386.1498,0.14538,-439.061212,-439.051458,-439.050514,-439.097017,33.563,-1735.1276459361,-1745.0046375961,-1755.080549609,-1614.462057799 -gdb_102191,OCC(CC#C)C1CC1,2.72705,0.99479,0.78337,1.9789,84.93,-0.2499,0.0424,0.2923,1486.5184,0.180541,-387.039476,-387.029423,-387.028479,-387.07481,37.371,-2006.425514505,-2018.7817942241,-2030.636694252,-1865.972057562 -gdb_102192,OCC(CC#C)C1CO1,2.72353,1.012,0.79062,0.869,77.67,-0.2578,0.0386,0.2964,1432.5909,0.156671,-422.961055,-422.951254,-422.950309,-422.996302,35.569,-1820.8823983671,-1831.6190773571,-1842.287357866,-1693.4892862411 -gdb_102193,OCC(CC#C)N1CC1,2.07776,1.33249,0.89799,2.2103,81.12,-0.2466,0.0512,0.2978,1322.2697,0.169048,-403.076278,-403.066534,-403.06559,-403.111277,36.084,-1880.9149293791,-1892.5759291261,-1903.837833149,-1746.6286308881 -gdb_102194,OCC(CC#N)C1CC1,2.78389,0.99756,0.78656,4.5159,79.67,-0.2644,0.0251,0.2895,1454.9455,0.170308,-403.147498,-403.137787,-403.136843,-403.182675,35.326,-1925.606120359,-1937.287827903,-1948.549731926,-1791.4315184701 -gdb_102195,OCC(CC#N)C1CN1,2.15096,1.18767,0.86591,4.2972,75.58,-0.2496,0.0268,0.2764,1346.7048,0.158943,-419.180346,-419.170607,-419.169663,-419.21567,34.589,-1797.614364647,-1808.389321686,-1819.058229704,-1669.909380548 -gdb_102196,OCC(CC#N)C1CO1,2.19265,1.19568,0.87708,3.9886,71.99,-0.2744,0.0323,0.3066,1320.9709,0.146389,-439.067103,-439.057528,-439.056583,-439.10225,33.706,-1738.824301455,-1748.8136172261,-1758.88890173,-1617.7458123961 -gdb_102197,OCC(CC#N)N1CC1,2.47035,1.19145,0.85539,2.7898,76.03,-0.2518,0.0308,0.2826,1327.925,0.158538,-419.182257,-419.17269,-419.171745,-419.217304,34.426,-1798.813534346,-1809.696422933,-1820.364703442,-1670.9347302541 -gdb_102198,CCC(CC#C)CC#C,2.95096,0.86584,0.7615,0.3067,90.15,-0.2588,0.0379,0.2967,1554.8374,0.178705,-349.894797,-349.883883,-349.882939,-349.932869,39.531,-2052.313992657,-2064.1306146361,-2075.985514664,-1913.834679028 -gdb_102199,CCC(CC#C)CC#N,2.96503,0.86872,0.76302,3.5719,84.9,-0.2735,0.021,0.2946,1523.368,0.168573,-366.003192,-365.992694,-365.99175,-366.040068,37.367,-1971.7286593681,-1982.9171448381,-1994.179048861,-1838.8762189421 -gdb_102200,CCC(CC#N)CC#N,2.98511,0.8711,0.76416,3.2857,79.67,-0.3288,0.0044,0.3332,1492.4206,0.158318,-382.110237,-382.100096,-382.099152,-382.14697,35.285,-1890.296188929,-1900.8195148591,-1911.488422877,-1763.7313886831 -gdb_102201,CCN(CC#C)CC#N,2.966,0.91431,0.80063,3.9083,82.06,-0.2362,0.0086,0.2448,1459.8297,0.156538,-382.027634,-382.017295,-382.016351,-382.063935,36.536,-1838.462063002,-1848.8611421501,-1859.530050168,-1711.6261788681 -gdb_102202,CCN(CC#N)CC#N,2.91889,0.92107,0.80423,3.9977,76.86,-0.2555,-0.0089,0.2466,1430.1196,0.146253,-398.133306,-398.123319,-398.122375,-398.169441,34.498,-1756.168022706,-1765.898804769,-1775.974716782,-1635.605346045 -gdb_102203,CNC(CC#N)CC#N,3.20394,0.88058,0.7805,3.6383,76.67,-0.2489,0.0045,0.2534,1451.4989,0.14706,-398.1461,-398.136066,-398.135122,-398.182131,34.76,-1764.196372852,-1773.8976619921,-1783.973574005,-1643.5684352551 -gdb_102204,COC(CC#C)CC#C,3.26065,0.91626,0.76605,0.8542,83.38,-0.2429,0.0362,0.2792,1484.904,0.154433,-385.810181,-385.799343,-385.798399,-385.847051,38.127,-1862.883458264,-1872.9700379301,-1883.638945948,-1736.764816917 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-gdb_102417,CNC(=NCC#N)OC,3.0025,1.12119,0.90138,4.3917,75.77,-0.2427,0.0139,0.2566,1309.8957,0.14628,-435.269287,-435.258798,-435.257854,-435.305947,35.086,-1704.821471272,-1714.236616308,-1724.312528321,-1584.332213164 -gdb_102418,CNC(=NCC=O)OC,3.37207,0.78732,0.68488,4.705,77.59,-0.2266,-0.0122,0.2144,1652.6962,0.155774,-456.340725,-456.329573,-456.328629,-456.380342,36.228,-1761.577777795,-1771.465437108,-1782.134345126,-1636.310666161 -gdb_102419,CCC(CC)C#CC#C,1.84499,0.94399,0.65186,1.1532,101.48,-0.2398,-0.0088,0.231,1759.8233,0.179341,-349.917197,-349.906212,-349.905268,-349.953781,39.437,-2066.370194257,-2078.1422630971,-2089.997163125,-1926.9571472361 -gdb_102420,CCC(CC)C#CC#N,2.45392,0.76806,0.60491,5.4881,94.67,-0.28,-0.0343,0.2457,1834.5966,0.169319,-366.016927,-366.006321,-366.005377,-366.053526,37.111,-1980.3474954831,-1991.4682099811,-2002.730114004,-1847.321235064 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-gdb_102425,CNC(CO)C#CC#N,3.02851,0.75251,0.64846,4.651,83.84,-0.2425,-0.0453,0.1972,1696.5156,0.134866,-417.971942,-417.961874,-417.96093,-418.007923,34.818,-1667.1815989251,-1675.973000015,-1685.455916023,-1553.259850011 -gdb_102426,COC(CO)C#CC#C,3.00026,0.75054,0.61649,1.8395,87.85,-0.25,-0.0287,0.2213,1741.734,0.132619,-421.752697,-421.742488,-421.741544,-421.788488,35.971,-1690.4784980591,-1699.182047889,-1708.664963897,-1576.797712601 -gdb_102427,COC(CO)C#CC#N,2.98254,0.76348,0.6536,6.2257,80.54,-0.2757,-0.0493,0.2264,1669.4464,0.12209,-437.846521,-437.836594,-437.835649,-437.882579,33.76,-1600.7497311311,-1608.741058246,-1617.63035074,-1493.613864543 -gdb_102428,C#CC#CC(CO)CO,3.92709,0.6589,0.57808,3.0443,87.76,-0.2428,-0.0163,0.2265,1827.9543,0.133384,-421.761561,-421.751488,-421.750543,-421.796984,36.154,-1696.040737835,-1704.829628889,-1714.311917388,-1582.129029065 -gdb_102429,C(C(CO)C#CC#N)O,3.91987,0.65659,0.57613,5.1356,80.63,-0.2707,-0.0436,0.2271,1795.4614,0.123232,-437.861623,-437.85194,-437.850996,-437.896929,33.834,-1610.2263720491,-1618.37081136,-1627.260731363,-1502.618618693 -gdb_102430,CCC(CC)C#CC=O,1.81585,0.92317,0.63877,3.7992,91.09,-0.2628,-0.058,0.2048,1777.7449,0.179283,-387.083302,-387.07208,-387.071136,-387.121794,38.134,-2033.9267239391,-2045.5494456371,-2057.404345665,-1895.4549404181 -gdb_102431,CCC(CO)C#CC=O,2.35975,0.7556,0.59157,2.9919,84.24,-0.2643,-0.0593,0.2051,1833.8144,0.155806,-423.003959,-422.99292,-422.991976,-423.042276,36.919,-1847.8050445031,-1857.7648673511,-1868.4337753691,-1722.338385007 -gdb_102432,CCC(OC)C#CC=O,2.84985,0.73688,0.60714,3.2836,85,-0.2675,-0.0634,0.2042,1820.2434,0.155345,-422.995585,-422.984667,-422.983722,-423.033183,36.497,-1842.5502841371,-1852.586035574,-1863.254316083,-1716.63244567 -gdb_102433,COC(CO)C#CC=O,2.78787,0.73194,0.59638,3.4223,77.85,-0.273,-0.0694,0.2036,1781.3718,0.132449,-458.918243,-458.907801,-458.906857,-458.955319,34.798,-1657.6842502101,-1666.240962934,-1675.723878942,-1544.553790145 -gdb_102434,C(C(CO)C#CC=O)O,3.61707,0.64686,0.56695,2.5444,77.71,-0.2645,-0.0647,0.1997,1852.2779,0.133271,-458.927474,-458.917149,-458.916205,-458.964729,34.891,-1663.4767857891,-1672.106917066,-1681.589833074,-1550.458649835 -gdb_102435,CCC(CC)C(=O)C#C,1.71511,1.28877,0.86943,2.7324,86.19,-0.2594,-0.0561,0.2033,1443.3144,0.178957,-387.080532,-387.069586,-387.068642,-387.117308,38.793,-2032.1885240091,-2043.9844381911,-2055.839338219,-1892.6399350441 -gdb_102436,CCC(CC)C(=O)C#N,1.71623,1.30202,0.86518,3.7601,80.89,-0.2898,-0.0836,0.2062,1419.7967,0.168328,-403.181595,-403.170924,-403.16998,-403.218246,37.03,-1947.0022947321,-1958.0815936361,-1969.343497659,-1813.7526411091 -gdb_102437,CCC(CO)C(=O)C#C,1.7933,1.27508,0.86941,2.8922,79.1,-0.2641,-0.0604,0.2037,1388.4455,0.155371,-423.001523,-422.990769,-422.989825,-423.038202,37.553,-1846.2764325791,-1856.415095492,-1867.0840035101,-1719.781913341 -gdb_102438,CCC(CO)C(=O)C#N,2.11416,1.1416,0.8893,3.787,73.59,-0.2827,-0.0887,0.194,1352.7399,0.144778,-439.100759,-439.090227,-439.089283,-439.137729,35.79,-1759.9437443591,-1769.3325340171,-1779.4084460301,-1640.009204207 -gdb_102439,CCC(NC)C(=O)C#N,2.38835,1.08493,0.96155,3.9469,77.66,-0.235,-0.0863,0.1487,1335.8769,0.156978,-419.216066,-419.205587,-419.204643,-419.252065,36.427,-1820.0289861271,-1830.339586506,-1841.008494524,-1692.7475706031 -gdb_102440,CCC(OC)C(=O)C#C,1.93845,1.2903,0.88099,2.9714,79.85,-0.2498,-0.0612,0.1886,1372.6027,0.154904,-422.995065,-422.984395,-422.98345,-423.031356,37.151,-1842.2239794571,-1852.415353126,-1863.083633635,-1715.485986727 -gdb_102441,CCC(OC)C(=O)C#N,1.93773,1.29542,0.88035,3.102,74.63,-0.2738,-0.0893,0.1845,1349.0651,0.144182,-439.09516,-439.084731,-439.083787,-439.131391,35.455,-1756.4303214681,-1765.883744553,-1775.959656566,-1636.032052165 -gdb_102442,CCN(CC)C(=N)C#N,1.95698,1.37499,0.91265,3.3666,83.99,-0.2341,-0.0377,0.1965,1340.8459,0.17012,-399.348158,-399.337757,-399.336813,-399.384268,36.721,-1890.64696646,-1901.8950652851,-1913.156969308,-1756.6976403021 -gdb_102443,CCN(CC)C(=O)C#C,1.96587,1.36734,0.91293,3.6806,84.27,-0.2408,-0.0228,0.218,1348.0159,0.168367,-403.145982,-403.135405,-403.134461,-403.182137,37.616,-1924.654816715,-1935.7931014651,-1947.055005488,-1791.093918628 -gdb_102444,CCN(CC)C(=O)C#N,1.96468,1.37536,0.91754,5.2424,78.82,-0.2647,-0.0468,0.2179,1321.9602,0.157884,-419.249085,-419.238801,-419.237857,-419.285164,35.751,-1840.748705798,-1851.1816704321,-1861.85057845,-1713.517490994 -gdb_102445,CNC(CO)C(=O)C#C,1.96026,1.20597,0.99868,2.9802,75.57,-0.2279,-0.0599,0.168,1296.8746,0.144383,-439.037733,-439.027175,-439.026231,-439.074254,36.658,-1720.394362125,-1729.766836549,-1739.842748562,-1600.178070432 -gdb_102446,CNC(CO)C(=O)C#N,1.94182,1.2058,1.02574,4.1279,70.58,-0.2464,-0.0872,0.1592,1267.031,0.133688,-455.139063,-455.128742,-455.127798,-455.175599,34.957,-1635.3756777511,-1644.007691555,-1653.490607563,-1521.54617266 -gdb_102447,COC(CO)C(=O)C#C,2.02639,1.28041,0.88281,2.0672,72.76,-0.258,-0.0688,0.1892,1316.4524,0.131996,-458.917449,-458.907243,-458.906299,-458.953247,35.446,-1657.1860080641,-1665.890812912,-1675.3737289201,-1543.253591497 -gdb_102448,COC(CO)C(=O)C#N,2.07686,1.31914,1.00475,4.1148,67.06,-0.2779,-0.0919,0.186,1219.1454,0.121177,-475.016743,-475.006779,-475.005834,-475.052452,33.742,-1570.8897153661,-1578.857197139,-1587.746489633,-1463.2788244651 -gdb_102449,C#CC(=O)C(CO)CO,2.48076,1.09483,0.82748,0.9331,72.23,-0.2569,-0.0649,0.192,1356.0604,0.132818,-458.926521,-458.916462,-458.915518,-458.962286,35.485,-1662.8787697121,-1671.675818383,-1681.158734391,-1548.925645348 -gdb_102450,C(C(CO)C(=O)C#N)O,2.49161,1.09506,0.82762,4.6085,67.26,-0.2754,-0.0934,0.182,1331.9357,0.122135,-475.025806,-475.016028,-475.015084,-475.061431,33.726,-1576.5768294331,-1584.66102788,-1593.550947883,-1468.913227776 -gdb_102451,CCC(CC)C(=O)C=O,1.60045,1.34716,0.92639,1.2665,79.89,-0.2472,-0.0934,0.1538,1404.4569,0.178941,-424.256238,-424.245308,-424.244364,-424.293398,37.777,-2005.7697676001,-2017.5750944171,-2029.4299944451,-1866.2061184191 -gdb_102452,CCC(CO)C(=O)C=O,1.65707,1.32525,0.92352,1.6366,73.02,-0.2514,-0.0992,0.1522,1354.3387,0.155566,-460.176946,-460.166263,-460.165318,-460.213897,36.497,-1819.6800911231,-1829.862679666,-1840.5309601751,-1693.100230661 -gdb_102453,CCC(OC)C(=O)C=O,1.80772,1.35716,0.92463,0.8114,73.55,-0.2428,-0.0995,0.1432,1337.7967,0.154839,-460.169504,-460.158832,-460.157888,-460.206089,36.21,-1815.0101691451,-1825.199660287,-1835.868568305,-1688.2006403891 -gdb_102454,CCN(CC)C(=N)C=O,2.43643,1.06684,0.86748,3.6419,83.05,-0.2295,-0.0657,0.1638,1428.0137,0.180955,-420.413621,-420.403136,-420.402192,-420.44983,37.203,-1943.653906708,-1955.7378475211,-1967.592747549,-1803.1333063021 -gdb_102455,CCN(CC)C(=O)C=O,1.98361,1.40594,0.92077,2.7516,78.07,-0.2451,-0.0707,0.1744,1322.8717,0.168617,-440.321499,-440.311004,-440.310059,-440.357787,36.51,-1898.1174611051,-1909.3065740841,-1920.567850598,-1764.383998043 -gdb_102456,CNC(CO)C(=O)C=O,2.10801,1.274,0.89437,1.7372,70.97,-0.229,-0.0874,0.1416,1305.1582,0.144175,-476.212,-476.201306,-476.200362,-476.250102,35.953,-1693.072620265,-1702.359125956,-1712.435037969,-1573.592396629 -gdb_102457,COC(CO)C(=O)C=O,1.89054,1.35121,0.92117,1.7249,66.56,-0.2513,-0.1067,0.1446,1283.6314,0.131906,-496.091501,-496.081312,-496.080368,-496.127558,34.517,-1629.7293517691,-1638.4441967611,-1647.9271127691,-1515.7034363611 -gdb_102458,C(C(CO)C(=O)C=O)O,2.28109,1.08653,0.89058,1.7505,66.53,-0.2554,-0.1042,0.1512,1326.4064,0.133157,-496.101664,-496.09174,-496.090796,-496.137875,34.225,-1636.1067257361,-1644.9878606131,-1654.4707766211,-1522.1774467141 -gdb_102459,CCC(=O)C(CO)CO,2.8034,0.88257,0.75465,1.8442,75.79,-0.2425,-0.0168,0.2257,1576.5545,0.179857,-461.37647,-461.365528,-461.364583,-461.413514,38.384,-1944.5405769251,-1956.337746125,-1968.192018644,-1804.6481130281 -gdb_102460,CCC(=O)C(CO)OC,2.21114,1.03909,0.84258,3.1261,75.73,-0.2397,-0.0208,0.2189,1479.0846,0.178879,-461.367799,-461.356678,-461.355734,-461.405097,38.459,-1939.0994463861,-1950.7842914751,-1962.639191503,-1799.366369775 -gdb_102461,CCC(CC)C(=O)CC,1.88087,1.05454,0.79473,2.3934,89.63,-0.2367,-0.006,0.2307,1632.9311,0.225787,-389.529956,-389.51809,-389.517146,-389.568214,41.734,-2313.5208889971,-2328.2937058751,-2342.520589923,-2148.1603448261 -gdb_102462,CCC(CC)C(=O)CO,1.93939,1.04684,0.80243,3.0212,82.7,-0.2605,-0.0229,0.2376,1564.8693,0.20285,-425.453817,-425.44257,-425.441625,-425.491219,39.809,-2129.4097483971,-2142.7932603491,-2155.833524878,-1976.6269946221 -gdb_102463,CCC(CC)C(=O)NC,2.43236,0.95759,0.84621,3.2548,86.98,-0.2378,0.0368,0.2745,1562.6233,0.215669,-405.595126,-405.583435,-405.582491,-405.633085,40.896,-2205.8114791831,-2219.8049298831,-2233.438817926,-2046.6406837881 -gdb_102464,CCC(CC)C(=O)OC,1.90424,1.14609,0.82297,1.6271,83.06,-0.2639,0.0179,0.2818,1538.0499,0.203239,-425.474588,-425.463164,-425.462219,-425.512324,39.536,-2142.4437378361,-2155.7161806951,-2168.7564452241,-1989.870572067 -gdb_102465,CCC(CO)C(=N)OC,2.15827,1.06245,0.8366,1.7972,80.12,-0.2581,0.0296,0.2878,1491.4598,0.191998,-441.487468,-441.476281,-441.475337,-441.52479,39.159,-2001.9218824121,-2014.453864651,-2026.9017606841,-1855.466301884 -gdb_102466,CCC(CO)C(=O)CC,2.16539,1.00766,0.8149,2.2282,82.67,-0.2339,-0.0025,0.2314,1567.424,0.202449,-425.451818,-425.440198,-425.439254,-425.489652,40.453,-2128.1553579061,-2141.304809001,-2154.3457010391,-1975.643688019 -gdb_102467,CCC(CO)C(=O)CO,2.05637,1.01896,0.80906,2.5507,75.58,-0.2641,-0.028,0.2361,1505.2418,0.179313,-461.375175,-461.364112,-461.363168,-461.412577,38.562,-1943.7279527701,-1955.449193381,-1967.304093409,-1804.060137095 -gdb_102468,CCC(CO)C(=O)NC,2.19043,1.10994,0.77659,3.996,80.61,-0.2352,0.0413,0.2765,1529.0713,0.192639,-441.52086,-441.509686,-441.508742,-441.55813,39.129,-2022.8756629401,-2035.415802796,-2047.863698829,-1876.387451944 -gdb_102469,CCC(CO)C(=O)OC,2.17798,1.07006,0.83919,0.7377,75.84,-0.2628,0.0144,0.2772,1470.4773,0.179762,-461.395764,-461.384514,-461.383569,-461.433579,38.284,-1956.6477355711,-1968.2516319991,-1980.1059045181,-1817.239081113 -gdb_102470,CCC(NC)C(=O)OC,2.54758,1.01615,0.89719,1.6745,79.24,-0.2144,0.0152,0.2295,1458.0052,0.191987,-441.509439,-441.49821,-441.497266,-441.546532,38.863,-2015.708882651,-2028.214509512,-2040.6624055451,-1869.109602562 -gdb_102471,CCC(OC)C(=N)OC,2.42425,1.09487,0.81841,2.9229,81.02,-0.248,0.0216,0.2697,1492.5217,0.191338,-441.478608,-441.467449,-441.466504,-441.515802,38.856,-1996.3621526721,-2008.911705163,-2021.358973687,-1849.826250992 -gdb_102472,CCC(OC)C(=O)CC,2.13055,1.05642,0.80219,2.7426,83.26,-0.2331,-0.0133,0.2198,1565.9278,0.201848,-425.443674,-425.432103,-425.431159,-425.481367,40.069,-2123.0449246101,-2136.225123646,-2149.266015684,-1970.444775954 -gdb_102473,CCC(OC)C(=O)CO,2.18946,1.05023,0.80531,2.6731,76.33,-0.253,-0.0307,0.2223,1502.1635,0.178777,-461.36657,-461.355572,-461.354628,-461.403545,38.194,-1938.3282378251,-1950.090266521,-1961.945166549,-1798.3924758071 -gdb_102474,CCC(OC)C(=O)NC,2.16778,1.08294,0.83102,3.8012,80.92,-0.2363,0.0296,0.2659,1510.7893,0.19143,-441.510602,-441.499085,-441.49814,-441.548392,39.366,-2016.4386756181,-2028.763579887,-2041.210848411,-1870.276769302 -gdb_102475,CCC(OC)C(=O)OC,2.24693,1.12071,0.88028,1.2909,76.46,-0.2499,0.0118,0.2618,1438.7976,0.179255,-461.388063,-461.376933,-461.375989,-461.425381,37.879,-1951.8152887621,-1963.4944862701,-1975.3493862981,-1812.0947623311 -gdb_102476,CCC(=O)N(CC)CC,1.91636,1.20192,0.82433,3.4335,87.45,-0.2301,0.0379,0.268,1533.7188,0.215519,-405.592893,-405.581508,-405.580564,-405.630109,40.442,-2204.410251586,-2218.59572004,-2232.229608083,-2044.773217004 -gdb_102477,CCN(CC)C(=O)CO,1.93877,1.21186,0.83087,4.5437,80.18,-0.2447,0.0239,0.2687,1467.7748,0.192598,-441.518301,-441.507537,-441.506592,-441.554699,38.441,-2021.2698674091,-2034.0672859551,-2046.514554479,-1874.2344685651 -gdb_102478,CCN(CC)C(=O)NC,1.92555,1.25843,0.8509,3.6929,84.64,-0.2225,0.0646,0.2871,1478.4078,0.204109,-421.649068,-421.63737,-421.636426,-421.687568,40.2,-2091.056398317,-2104.156276201,-2117.197168239,-1938.602459258 -gdb_102479,CCN(CC)C(=O)OC,1.95224,1.30365,0.87354,2.2589,80.5,-0.2324,0.0641,0.2965,1432.1386,0.192294,-441.532554,-441.521349,-441.520405,-441.57,38.507,-2030.2137531861,-2042.734440263,-2055.182336296,-1883.835983774 -gdb_102480,CNC(=O)C(CO)CO,2.82847,0.90614,0.77626,2.1749,73.21,-0.2423,0.0275,0.2698,1522.857,0.169537,-477.443846,-477.432941,-477.431997,-477.481151,37.663,-1838.2154519651,-1849.146658745,-1860.408562768,-1704.8641418841 -gdb_102481,CNC(=O)C(CO)OC,2.23136,1.09094,0.86812,4.2115,73.04,-0.2403,0.0268,0.2671,1420.1722,0.168976,-477.438744,-477.427841,-477.426897,-477.475556,37.433,-1835.013901047,-1845.9463628451,-1857.208266868,-1701.353229029 -gdb_102482,CNC(CO)C(=N)OC,2.21486,1.155,0.85093,3.2333,77.34,-0.2164,0.0179,0.2343,1434.1046,0.181983,-457.529577,-457.519121,-457.518176,-457.565631,37.189,-1879.7414875491,-1891.842998614,-1903.697271133,-1738.867599576 -gdb_102483,CNC(CO)C(=O)OC,2.39589,1.10788,0.81589,0.7564,72.75,-0.221,0.0132,0.2342,1437.3216,0.168818,-477.430412,-477.419478,-477.418534,-477.467348,37.406,-1829.785496059,-1840.698505078,-1851.9604091011,-1696.202635157 -gdb_102484,COC(=N)C(CO)CO,2.79237,0.94469,0.77886,3.1368,72.89,-0.2551,0.0236,0.2786,1497.6683,0.169567,-477.413872,-477.403354,-477.40241,-477.450236,37.098,-1819.4064971991,-1830.580549962,-1841.842453985,-1685.4647011491 -gdb_102485,COC(=O)C(CO)CO,2.29196,1.07251,0.85476,2.1117,68.61,-0.2593,0.0138,0.2731,1409.2949,0.15638,-497.316883,-497.305884,-497.30494,-497.354254,36.987,-1770.8159652931,-1780.7996334831,-1791.468541501,-1644.2436349391 -gdb_102486,COC(CO)C(=N)OC,2.38458,1.14823,0.86211,3.7177,73.89,-0.2398,0.0082,0.248,1401.3985,0.168741,-477.402049,-477.391547,-477.390603,-477.438984,36.499,-1811.9874582921,-1823.171551199,-1834.433455222,-1678.4039698811 -gdb_102487,COC(CO)C(=O)CO,2.28608,1.04578,0.79853,2.0798,69.19,-0.2621,-0.039,0.2231,1448.047,0.155713,-497.289079,-497.278469,-497.277525,-497.326034,36.587,-1753.3687050571,-1763.596474248,-1774.265382266,-1626.535330959 -gdb_102488,COC(CO)C(=O)OC,2.25036,1.14267,0.82699,1.9617,69.38,-0.2604,0.0041,0.2645,1416.2346,0.156327,-497.31154,-497.300869,-497.299925,-497.348207,36.234,-1767.4631847061,-1777.652675848,-1788.321583866,-1640.449088016 -gdb_102489,C(C(CO)C(=O)CO)O,2.86841,0.87599,0.75976,3.1498,69.09,-0.2597,-0.0336,0.2261,1509.6172,0.156768,-497.299502,-497.289124,-497.28818,-497.335762,36.549,-1759.9092313641,-1770.282582643,-1780.951490661,-1632.639738511 -gdb_102490,CC(C)(C)C(CO)CO,1.75533,1.37015,0.97507,2.7029,85,-0.2622,0.0689,0.3311,1373.5629,0.225995,-426.61576,-426.604192,-426.603248,-426.651623,43.477,-2230.6878184701,-2245.6470055211,-2259.8738895691,-2063.568366572 -gdb_102491,CC(C)(C(CO)CO)O,1.8071,1.38072,0.98746,3.0654,77.67,-0.2464,0.0633,0.3097,1321.4935,0.202923,-462.554469,-462.543333,-462.542389,-462.590572,41.586,-2055.8939315021,-2069.3464694441,-2082.387361482,-1902.040019864 -gdb_102492,CCC(CC)C(C)(C)C,1.68367,1.26171,0.91291,0.0886,98.79,-0.2907,0.0772,0.368,1541.4045,0.272743,-354.772259,-354.760136,-354.759192,-354.808837,46.116,-2601.5588151591,-2619.7252007091,-2636.324068777,-2408.658155996 -gdb_102493,CCC(CC)C(C)(C)O,1.68065,1.31094,0.93204,1.5339,92.08,-0.2612,0.0674,0.3286,1483.7045,0.248664,-390.70529,-390.693231,-390.692287,-390.741893,45.245,-2423.2019320891,-2439.6307452181,-2455.043621276,-2243.4318987511 -gdb_102494,CCC(CO)C(C)(C)C,1.65646,1.32448,0.93229,1.3301,91.99,-0.2598,0.0755,0.3352,1475.0837,0.249189,-390.695833,-390.6839,-390.682955,-390.732167,44.907,-2417.267579476,-2433.7754587391,-2449.187707288,-2237.328746217 -gdb_102495,CCC(CO)C(C)(C)O,1.66809,1.36213,0.94315,1.8386,85.32,-0.2562,0.0704,0.3266,1423.2803,0.225182,-426.628469,-426.616581,-426.615637,-426.665325,43.986,-2238.6628303511,-2253.421214522,-2267.64809857,-2072.16649489 -gdb_102496,CCC(OC)C(C)(C)C,1.92684,1.25298,0.95493,0.9242,92.29,-0.2424,0.0775,0.3199,1456.8998,0.248378,-390.696042,-390.683943,-390.682999,-390.732769,44.774,-2417.398728857,-2433.802441626,-2449.215317684,-2237.706506635 -gdb_102497,CCC(OC)C(C)(C)O,1.92173,1.28302,0.96529,1.0934,85.38,-0.2447,0.0729,0.3176,1407.8114,0.224435,-426.626776,-426.614755,-426.61381,-426.663563,43.85,-2237.6004576141,-2252.275383088,-2266.501639627,-2071.060824032 -gdb_102498,COC(CO)C(C)(C)C,1.87306,1.36432,1.04038,2.0819,84.97,-0.2475,0.0657,0.3132,1346.4563,0.22575,-426.620699,-426.609159,-426.608214,-426.656981,42.757,-2233.7870854211,-2248.763842724,-2262.990099263,-2066.930559794 -gdb_102499,COC(CO)C(C)(C)O,2.08103,1.22304,0.95953,1.7037,78.32,-0.2339,0.0712,0.3051,1365.1707,0.201232,-462.549131,-462.537385,-462.536441,-462.585717,42.486,-2052.5442884601,-2065.614045912,-2078.65493795,-1898.993463669 -gdb_102500,CC(C#C)C(CO)CO,2.08118,1.18933,0.83813,2.6977,80.86,-0.2455,0.0521,0.2976,1412.3638,0.179389,-424.177018,-424.166009,-424.165064,-424.212991,39.999,-1956.05850462,-1967.8142582261,-1979.668530745,-1815.7500022561 -gdb_102501,CC(C#N)C(CO)CO,2.10047,1.19009,0.83517,3.7454,75.37,-0.2655,0.0368,0.3023,1388.8781,0.169304,-440.286814,-440.276242,-440.275298,-440.322548,37.808,-1876.35231144,-1887.4931062261,-1898.755010249,-1742.271208392 -gdb_102502,CCC(CC)C(C)C#C,1.8616,1.21256,0.81997,0.6461,94.82,-0.2567,0.0548,0.3115,1529.4295,0.226359,-352.334538,-352.323089,-352.322145,-352.370931,42.536,-2327.5701879981,-2342.6053036381,-2356.832187686,-2161.295363214 -gdb_102503,CCC(CC)C(C)C#N,1.86973,1.21711,0.82573,4.0437,89.44,-0.3075,0.0366,0.3441,1499.1704,0.216124,-368.444357,-368.433209,-368.432265,-368.480803,40.456,-2247.8784275251,-2262.2132431211,-2275.847131164,-2088.0142346851 -gdb_102504,CCC(CC)C(N)C#N,1.65705,1.21977,0.88753,4.7494,85.97,-0.2585,0.0232,0.2817,1473.7462,0.2048,-384.48606,-384.474859,-384.473915,-384.522845,40.215,-2125.4432640081,-2138.8556413741,-2151.896533412,-1972.1691706861 -gdb_102505,CCC(CC)C(O)C#C,1.69326,1.1943,0.88864,1.332,87.81,-0.262,0.0325,0.2944,1483.8201,0.202333,-388.260478,-388.249035,-388.248091,-388.297356,41.451,-2144.763638609,-2158.0247863061,-2171.065678344,-1991.9080937901 -gdb_102506,CCC(CC)C(O)C#N,1.69038,1.20916,0.89079,3.5064,82.64,-0.2962,0.0129,0.3091,1455.2321,0.19203,-404.367519,-404.35642,-404.355476,-404.404299,39.405,-2063.3286581341,-2075.9164886741,-2088.364384707,-1916.7889914001 -gdb_102507,CCC(CO)C(C)C#C,2.16348,1.1092,0.78169,1.1422,88.43,-0.254,0.0552,0.3092,1520.7747,0.202473,-388.255898,-388.244465,-388.243521,-388.292708,41.473,-2141.8896473891,-2155.157070176,-2168.197962214,-1988.991431958 -gdb_102508,CCC(CO)C(C)C#N,2.07266,1.19393,0.82588,4.363,82.61,-0.264,0.0264,0.2903,1449.6037,0.192507,-404.368505,-404.357639,-404.356695,-404.404658,39.132,-2063.9473820081,-2076.681422145,-2089.129318178,-1917.014267131 -gdb_102509,CCC(CO)C(N)C#N,2.06019,1.21671,0.8234,4.7316,79.05,-0.2589,0.0132,0.272,1424.3291,0.181377,-420.408876,-420.398058,-420.397113,-420.445073,38.82,-1940.6763765031,-1952.551356819,-1964.405629338,-1800.148245989 -gdb_102510,CCC(CO)C(O)C#C,1.74231,1.3229,0.8635,2.4089,80.36,-0.2579,0.0228,0.2807,1407.5548,0.179686,-424.183306,-424.172414,-424.17147,-424.219305,39.616,-1960.0042812121,-1971.833453371,-1983.6883533991,-1819.712094082 -gdb_102511,CCC(CO)C(O)C#N,1.69347,1.24763,0.90438,4.5732,75.61,-0.2801,0.0147,0.2948,1391.0215,0.168648,-440.290631,-440.279766,-440.278821,-440.327008,38.14,-1878.7475132931,-1889.704447942,-1900.965724456,-1745.069898532 -gdb_102512,CCC(OC)C(C)C#C,1.91958,1.21992,0.93398,1.4787,87.95,-0.2436,0.0553,0.2989,1424.3466,0.201714,-388.253331,-388.241814,-388.24087,-388.290195,41.184,-2140.2788317861,-2153.493543817,-2166.534435855,-1987.414501841 -gdb_102513,CCC(OC)C(C)C#N,1.94001,1.22483,0.94018,4.8469,82.78,-0.2625,0.0375,0.3,1395.4808,0.191484,-404.362635,-404.35146,-404.350516,-404.399377,39.113,-2060.2639041781,-2072.804044034,-2085.251940067,-1913.700392102 -gdb_102514,CCC(OC)C(N)C#N,2.13954,1.23862,0.83721,4.4981,79.38,-0.2471,0.0247,0.2717,1408.959,0.180547,-420.403389,-420.392301,-420.391357,-420.439995,38.854,-1937.2332346201,-1948.938787506,-1960.7936875341,-1796.961755287 -gdb_102515,CCC(OC)C(O)C#C,2.15115,1.22081,0.83279,2.0359,81.12,-0.241,0.0297,0.2708,1421.9522,0.178138,-424.176888,-424.165582,-424.164638,-424.213539,40.069,-1955.9769284501,-1967.546311883,-1979.4012119111,-1816.0938771881 -gdb_102516,CCC(OC)C(O)C#N,2.15551,1.23479,0.83943,3.227,75.97,-0.2615,0.0098,0.2713,1390.4967,0.167917,-440.283753,-440.272836,-440.271892,-440.320166,37.977,-1874.4315063911,-1885.355810572,-1896.617714595,-1740.776481954 -gdb_102517,CCN(CC)C(C)C#N,2.05263,1.10195,0.98265,4.2711,86.79,-0.2259,0.0317,0.2577,1415.6203,0.203935,-384.472716,-384.461626,-384.460682,-384.50926,39.814,-2117.069783912,-2130.5518147771,-2143.592706815,-1963.644460921 -gdb_102518,CNC(CO)C(N)C#N,2.09959,1.19656,0.89297,4.9412,76.15,-0.2389,0.0317,0.2707,1361.6507,0.17053,-436.45114,-436.440427,-436.439483,-436.487206,37.896,-1818.5932455351,-1829.644934043,-1840.906838066,-1684.360285309 -gdb_102519,CNC(CO)C(O)C#N,2.1628,1.26744,0.96792,3.1227,72.23,-0.251,0.0139,0.2649,1269.4077,0.158963,-456.334868,-456.324927,-456.323983,-456.369979,35.683,-1757.902457582,-1768.550030294,-1779.218938312,-1629.807790394 -gdb_102520,COC(CO)C(C)C#C,2.27534,1.07996,0.9348,1.7501,80.67,-0.2501,0.0466,0.2967,1378.6789,0.178984,-424.177541,-424.166504,-424.165559,-424.213878,39.469,-1956.3866918271,-1968.124875181,-1979.9791477,-1816.3066027391 -gdb_102521,COC(CO)C(C)C#N,2.1076,1.21077,0.90634,4.9491,75.84,-0.2677,0.035,0.3027,1351.9786,0.168712,-440.288251,-440.277618,-440.276674,-440.324473,37.285,-1877.2540418731,-1888.35655861,-1899.618462633,-1743.4791632171 -gdb_102522,COC(CO)C(N)C#N,2.34864,1.2084,0.95397,1.8795,72.75,-0.2594,0.0208,0.2802,1280.5992,0.15881,-456.331838,-456.32177,-456.320826,-456.367033,35.88,-1756.0011053121,-1766.5689843811,-1777.2378923991,-1627.95914888 -gdb_102523,COC(CO)C(O)C#C,2.37203,1.11913,0.92893,2.4417,73.43,-0.2541,0.0305,0.2846,1325.6572,0.155803,-460.102167,-460.091571,-460.090627,-460.138065,37.864,-1772.7555956121,-1782.992777438,-1793.661685456,-1645.514968173 -gdb_102524,COC(CO)C(O)C#N,2.38172,1.21172,0.96586,3.1146,68.78,-0.2719,0.0083,0.2802,1256.7339,0.145895,-476.208286,-476.198323,-476.197379,-476.243477,35.224,-1690.7420518391,-1700.487266609,-1710.563178622,-1569.435149504 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-gdb_102529,CCC(CC)C(C)C=O,2.06041,1.1305,0.81676,2.6999,89.36,-0.2439,-0.0175,0.2264,1524.2394,0.226005,-389.512412,-389.5008,-389.499856,-389.549871,41.51,-2302.511871101,-2317.4440752651,-2331.670959313,-2136.6499472391 -gdb_102530,CCC(CC)C(O)C=O,1.81177,1.16374,0.84434,2.1404,82.93,-0.2691,-0.0352,0.234,1495.5162,0.202523,-425.445298,-425.43413,-425.433186,-425.4825,39.723,-2124.0639992261,-2137.4970843891,-2150.537976427,-1971.1557436511 -gdb_102531,CCC(CC)N(C)C=O,1.54896,1.41099,0.92298,3.8946,86.66,-0.2381,0.0339,0.272,1436.4891,0.215533,-405.586621,-405.575247,-405.574303,-405.623752,40.211,-2200.474515138,-2214.6668861911,-2228.300774234,-2040.7841422911 -gdb_102532,CCC(CO)C(C)C=O,2.14756,1.1409,0.79537,3.0627,83.01,-0.2459,-0.0174,0.2285,1494.471,0.202803,-425.43724,-425.425958,-425.425014,-425.474452,40.064,-2119.007531704,-2132.369080841,-2145.409972879,-1966.105551219 -gdb_102533,CCC(CO)C(O)C=O,2.06086,1.15983,0.80688,2.562,76.14,-0.2623,-0.028,0.2343,1451.7632,0.179594,-461.367535,-461.356803,-461.355859,-461.404147,38.247,-1938.9337840101,-1950.8627301,-1962.7176301281,-1798.7702362251 -gdb_102534,CCC(CO)N(C)C=O,1.65801,1.33229,1.03801,4.6304,79.61,-0.2315,0.0379,0.2694,1341.4314,0.191957,-441.504351,-441.493122,-441.492178,-441.541391,39.02,-2012.516116859,-2025.0217437201,-2037.4696397531,-1865.883578793 -gdb_102535,CCC(OC)C(C)C=O,1.9533,1.17026,0.86558,3.4531,82.79,-0.2388,-0.0164,0.2224,1464.039,0.201677,-425.43165,-425.420059,-425.419115,-425.469476,40.086,-2115.4997563941,-2128.66740525,-2141.708297288,-1962.983066435 -gdb_102536,CCC(OC)C(O)C=O,2.27837,1.11505,0.80867,2.0901,76.49,-0.2531,-0.0383,0.2148,1453.3847,0.178625,-461.36177,-461.350841,-461.349897,-461.398752,38.154,-1935.3161946251,-1947.121521442,-1958.97642147,-1795.38482517 -gdb_102537,CN(C=O)C(CO)CO,2.06983,1.23655,1.06108,4.4225,72.49,-0.2423,0.0208,0.2631,1259.1315,0.170095,-477.429753,-477.419578,-477.418634,-477.465326,36.37,-1829.3719676281,-1840.761255978,-1852.023160001,-1694.933811959 -gdb_102538,COC(CO)C(C)C=O,1.9142,1.33295,0.92941,2.2467,75.65,-0.2468,-0.0301,0.2168,1342.646,0.178854,-461.355878,-461.344846,-461.343902,-461.392887,38.204,-1931.6189115971,-1943.359604987,-1955.214505015,-1791.704484885 -gdb_102539,COC(CO)C(O)C=O,2.33502,1.25617,0.97485,2.9597,69.02,-0.2547,-0.0385,0.2162,1257.6805,0.156315,-497.28647,-497.276459,-497.275515,-497.321613,35.744,-1751.7315340761,-1762.335181158,-1773.004089176,-1623.76111367 -gdb_102540,OCC(CO)C(O)C=O,2.6663,0.99018,0.8264,3.3074,68.54,-0.2503,-0.0428,0.2074,1398.3106,0.156576,-497.292165,-497.281945,-497.281001,-497.327762,36.408,-1755.3051978311,-1765.777695532,-1776.4466035501,-1627.6196665111 -gdb_102541,CC1(CC1)C(CO)CO,1.76082,1.44515,1.02252,2.1057,81.23,-0.2582,0.0709,0.3291,1303.5415,0.204208,-425.398779,-425.388233,-425.387289,-425.434087,39.565,-2094.8729080551,-2108.6963038161,-2121.7371958541,-1940.776150434 -gdb_102542,CC1(CN1)C(CO)CO,1.81545,1.46154,1.02446,2.462,77.67,-0.2426,0.0635,0.3061,1273.2609,0.19356,-441.450248,-441.440179,-441.439235,-441.484987,37.912,-1978.565997432,-1991.7995347331,-2004.247430766,-1830.489561157 -gdb_102543,CC1(CO1)C(CO)CO,1.83958,1.47726,1.03915,3.6878,74.25,-0.2515,0.0629,0.3144,1248.2824,0.180406,-461.332665,-461.322517,-461.321573,-461.367557,37.616,-1917.0525451801,-1929.347956526,-1941.202856554,-1775.809681915 -gdb_102544,CCC(CC)C1(CC1)C,1.77636,1.27112,0.95994,0.1432,95.53,-0.2598,0.0828,0.3426,1468.3056,0.250423,-353.558117,-353.546846,-353.545902,-353.594334,42.472,-2467.525402795,-2484.4493205251,-2499.862196583,-2287.7691746551 -gdb_102545,CCC(CC)C1(C)CO1,2.05881,1.31365,0.96174,1.6565,88.1,-0.2555,0.0769,0.3324,1386.911,0.226986,-389.481017,-389.470186,-389.469242,-389.516591,40.621,-2282.8112260461,-2298.2335147391,-2312.460398787,-2115.7664477191 -gdb_102546,CCC(CC)C1(CC1)O,2.08594,1.203,0.98401,1.3798,88.61,-0.2351,0.0646,0.2997,1404.874,0.226409,-389.481105,-389.469919,-389.468974,-389.517227,41.584,-2282.8664468381,-2298.0659698361,-2312.292226375,-2116.1655434431 -gdb_102547,CCC(CO)C1(C)CC1,1.83607,1.26918,0.97268,1.7494,88.31,-0.2527,0.0793,0.332,1412.2415,0.227375,-389.481596,-389.470642,-389.469698,-389.517466,41.041,-2283.1745537571,-2298.5196588431,-2312.746542891,-2116.3155180941 -gdb_102548,CCC(CO)C1(C)CO1,1.83302,1.35441,0.9572,1.5062,81.6,-0.2534,0.0737,0.3271,1370.5864,0.203069,-425.406092,-425.395259,-425.394315,-425.442269,39.56,-2099.4618813721,-2113.10518205,-2126.1460740881,-1945.910429072 -gdb_102549,CCC(CO)C1(O)CC1,1.9676,1.3084,0.9788,2.4253,81.3,-0.2446,0.0591,0.3037,1351.3878,0.203428,-425.406061,-425.395305,-425.394361,-425.441862,39.925,-2099.4424285931,-2113.134047464,-2126.1749395021,-1945.655032909 -gdb_102550,CCC(OC)C1(C)CC1,1.97839,1.26126,1.00372,0.9373,89.01,-0.2463,0.0845,0.3308,1392.7461,0.226566,-389.478731,-389.467675,-389.466731,-389.514625,40.83,-2281.376740472,-2296.65783964,-2310.884723688,-2114.532765025 -gdb_102551,CCC(OC)C1(C)CN1,2.06573,1.30866,0.96399,2.3106,85.43,-0.2348,0.0782,0.3131,1374.7723,0.215449,-405.519813,-405.508856,-405.507912,-405.556191,39.881,-2158.5518938661,-2173.005936172,-2186.639824215,-1998.389006742 -gdb_102552,CCC(OC)C1(C)CO1,1.98121,1.30438,1.01295,2.4624,81.9,-0.2453,0.0814,0.3267,1348.3166,0.202458,-425.402678,-425.391873,-425.390929,-425.438613,39.172,-2097.3195656461,-2110.980436576,-2124.021328614,-1943.616256168 -gdb_102553,CCC(OC)C1(O)CC1,2.04518,1.31012,0.9631,1.9937,82.04,-0.24,0.0757,0.3157,1357.609,0.202671,-425.402098,-425.39126,-425.390316,-425.438036,39.775,-2096.9556104261,-2110.595773559,-2123.636665597,-1943.254183475 -gdb_102554,COC(CO)C1(C)CC1,1.97071,1.41301,1.06873,2.0461,81.89,-0.2451,0.0718,0.3168,1284.1677,0.203638,-425.399607,-425.389015,-425.388071,-425.435541,39.007,-2095.3924855071,-2109.187015854,-2122.227907892,-1941.68854852 -gdb_102555,COC(CO)C1(C)CN1,2.12836,1.28612,1.05033,3.3171,78.49,-0.2433,0.0621,0.3053,1286.1225,0.192383,-441.441002,-441.430542,-441.429598,-441.476666,38.107,-1972.7640492181,-1985.7522305,-1998.200126533,-1825.2680587681 -gdb_102556,COC(CO)C1(C)CO1,2.13999,1.28842,1.05933,3.0762,74.76,-0.2524,0.0647,0.3171,1266.8177,0.179621,-461.325868,-461.315474,-461.31453,-461.361552,37.423,-1912.7873665071,-1924.928410639,-1936.783310667,-1772.04149037 -gdb_102557,COC(CO)C1(O)CC1,1.97622,1.50627,1.05199,2.3867,74.73,-0.2474,0.0675,0.3148,1234.3208,0.18048,-461.326338,-461.316266,-461.315322,-461.361508,37.361,-1913.0822957371,-1925.425397767,-1937.280297795,-1772.013879974 -gdb_102558,C1CC1(C(CO)CO)O,2.02482,1.32655,0.98424,1.5458,74.19,-0.2489,0.0567,0.3056,1286.1043,0.180826,-461.331254,-461.321075,-461.320131,-461.366289,37.961,-1916.1671299811,-1928.4430885481,-1940.2979885761,-1775.014000503 -gdb_102559,CC1CC1C(CO)CO,2.41283,1.01156,0.80965,3.1565,82.18,-0.2417,0.0621,0.3038,1504.1566,0.204555,-425.406813,-425.396237,-425.395293,-425.442725,38.937,-2099.9143153611,-2113.7188858521,-2126.75977789,-1946.1965731761 -gdb_102560,CC1CN1C(CO)CO,2.41446,1.16332,0.97395,3.5407,79.04,-0.239,0.0739,0.3129,1331.4631,0.193572,-441.445237,-441.435317,-441.434372,-441.480268,36.993,-1975.4215498331,-1988.7485859751,-2001.195854499,-1827.5283461861 -gdb_102561,CC1NC1C(CO)CO,2.4695,0.98822,0.80797,2.5963,78.59,-0.249,0.0646,0.3136,1493.7958,0.193725,-441.45134,-441.441054,-441.44011,-441.486959,37.796,-1979.2512372601,-1992.3486051081,-2004.796501141,-1831.727008905 -gdb_102562,CC1OC1C(CO)CO,2.30568,1.08093,0.91571,3.6803,75.1,-0.2511,0.0683,0.3194,1382.2162,0.181022,-461.332708,-461.322602,-461.321657,-461.367895,37.044,-1917.0795280671,-1929.4012947911,-1941.2555673101,-1776.0217799571 -gdb_102563,CCC(CC)C1CC1C,2.1016,1.02225,0.85038,0.1,96.16,-0.2608,0.0799,0.3407,1591.2116,0.25082,-353.556838,-353.545512,-353.544568,-353.593474,42.097,-2466.7228187841,-2483.6122235191,-2499.025099577,-2287.2295169151 -gdb_102564,CCC(CC)C1CC1O,1.96382,1.1674,0.86395,1.4483,89.34,-0.2532,0.08,0.3332,1497.69,0.22711,-389.481155,-389.470079,-389.469135,-389.517585,40.891,-2282.8978222881,-2298.1663712761,-2312.393255324,-2116.3901916651 -gdb_102565,CCC(CC)C1CN1C,1.95373,1.15886,0.8544,1.2454,93.18,-0.2194,0.0881,0.3075,1529.5175,0.239018,-369.588489,-369.577361,-369.576417,-369.624812,41.123,-2337.979934799,-2354.1044060631,-2368.924286116,-2164.6675965801 -gdb_102566,CCC(CC)C1OC1C,2.13118,1.02423,0.85321,1.7557,89.05,-0.2541,0.0747,0.3288,1554.4432,0.226753,-389.484891,-389.473693,-389.472749,-389.521936,40.532,-2285.2421959121,-2300.4341888021,-2314.66107285,-2119.1204833241 -gdb_102567,CCC(CO)C1CC1C,1.75078,1.16652,0.86133,1.3447,89.47,-0.2559,0.0772,0.333,1526.7394,0.227318,-389.474326,-389.463111,-389.462167,-389.511633,40.907,-2278.6125633271,-2293.7938885641,-2308.020772612,-2112.6552580971 -gdb_102568,CCC(CO)C1CC1O,1.81024,1.21797,0.85374,1.7135,82.38,-0.25,0.0786,0.3286,1462.1237,0.204018,-425.399282,-425.388514,-425.38757,-425.435428,39.511,-2095.1885450821,-2108.872633845,-2121.913525883,-1941.617640003 -gdb_102569,CCC(CO)C1CN1C,2.05968,1.17268,0.86433,2.2114,86.46,-0.2124,0.0742,0.2866,1468.858,0.21538,-405.51101,-405.499977,-405.499033,-405.547495,39.943,-2153.0279321391,-2167.434283761,-2181.068171804,-1992.9321884781 -gdb_102570,CCC(CO)C1OC1C,2.01073,1.16465,0.86687,2.7272,82.37,-0.2519,0.0707,0.3225,1463.0177,0.202893,-425.408883,-425.397785,-425.396841,-425.445736,39.44,-2101.2132589911,-2114.690269784,-2127.7311618221,-1948.086002775 -gdb_102571,CCC(CO)N1CC1C,1.77602,1.3764,0.93874,2.6671,86.07,-0.2348,0.081,0.3158,1397.6605,0.216291,-405.518961,-405.508449,-405.507505,-405.554448,39.258,-2158.017256198,-2172.750540009,-2186.384428052,-1997.295258555 -gdb_102572,CCC(OC)C1CC1C,2.13413,1.12623,0.86132,1.185,89.75,-0.2445,0.0879,0.3324,1505.1658,0.226909,-389.476236,-389.46521,-389.464266,-389.512308,40.473,-2279.811105517,-2295.111029955,-2309.337914003,-2113.078826672 -gdb_102573,CCC(OC)C1CC1O,2.18846,1.16741,0.88132,2.3374,82.72,-0.2398,0.0757,0.3155,1431.4891,0.203154,-425.400496,-425.389634,-425.38869,-425.436776,39.303,-2095.950341008,-2109.575443925,-2122.616335963,-1942.463522135 -gdb_102574,CCC(OC)C1CN1C,2.23011,1.13004,0.86339,2.2083,86.44,-0.2207,0.0816,0.3023,1475.7901,0.214695,-405.503159,-405.492054,-405.49111,-405.540057,39.634,-2148.10135898,-2162.462529954,-2176.096417997,-1988.264776536 -gdb_102575,CCC(OC)C1NC1C,2.13505,1.13224,0.86587,1.6205,86.36,-0.2404,0.0757,0.3161,1483.8748,0.215499,-405.520407,-405.509407,-405.508463,-405.55676,39.68,-2158.924634212,-2173.351693631,-2186.985581674,-1998.746059363 -gdb_102576,CCC(OC)C1OC1C,2.12075,1.13998,0.87479,1.9682,82.59,-0.2514,0.0774,0.3287,1461.4201,0.202568,-425.403703,-425.392733,-425.391789,-425.440268,38.995,-2097.9627623711,-2111.5200943161,-2124.560986354,-1944.654783563 -gdb_102577,CN1CC1C(CO)CO,2.50751,1.023,0.8229,2.39,79,-0.2253,0.0573,0.2827,1460.5081,0.192891,-441.437219,-441.426875,-441.425931,-441.472756,37.891,-1970.3901826711,-1983.4511549971,-1995.89905103,-1822.814498578 -gdb_102578,COC(CO)C1CC1C,1.98702,1.25284,0.99431,2.4114,81.88,-0.2557,0.0707,0.3265,1349.5218,0.204323,-425.39539,-425.384852,-425.383908,-425.431055,38.617,-2092.7462800541,-2106.5746958871,-2119.615587925,-1938.8735431461 -gdb_102579,COC(CO)C1CC1O,2.17713,1.34061,0.97534,2.2042,74.74,-0.226,0.0587,0.2848,1278.3023,0.180596,-461.321597,-461.311397,-461.310452,-461.357325,37.172,-1910.1072755681,-1922.370056446,-1934.224328965,-1769.389009827 -gdb_102580,COC(CO)C1CN1C,2.33847,1.1008,0.86114,1.4964,79.75,-0.224,0.0694,0.2933,1432.5272,0.191256,-441.425367,-441.414453,-441.413509,-441.462128,38.421,-1962.9529460031,-1975.656238199,-1988.104134232,-1816.145332926 -gdb_102581,COC(CO)C1NC1C,2.09906,1.34622,1.12949,2.9331,79.11,-0.2346,0.0622,0.2967,1245.0356,0.193558,-441.440953,-441.430917,-441.429973,-441.476121,36.904,-1972.7333012771,-1985.9875463751,-1998.4354424081,-1824.926066363 -gdb_102582,COC(CO)C1OC1C,2.16733,1.33517,0.96402,3.5945,75.57,-0.2508,0.0671,0.318,1305.7672,0.179492,-461.321453,-461.310913,-461.309969,-461.357748,37.216,-1910.0169142721,-1922.0663420901,-1933.9212421181,-1769.6544461341 -gdb_102583,OCC(CO)C1CC1O,2.47425,1.03677,0.82654,3.5265,74.8,-0.2432,0.0654,0.3086,1431.1131,0.181536,-461.331367,-461.321314,-461.32037,-461.366579,37.311,-1916.2380384981,-1928.593063199,-1940.447963227,-1775.195978113 -gdb_102584,CCC(CC)C1CCC1,2.36579,0.98405,0.75215,0.1095,96.37,-0.2788,0.0868,0.3656,1661.2268,0.25184,-353.556585,-353.545743,-353.544798,-353.592885,40.441,-2466.564059007,-2483.7571780981,-2499.169426647,-2286.8599141141 -gdb_102585,CCC(CC)C1CCO1,1.90725,1.19451,0.86626,1.4697,88.98,-0.2387,0.0804,0.3191,1505.2815,0.227959,-389.481268,-389.470544,-389.4696,-389.518,38.749,-2282.9687308051,-2298.4581629611,-2312.685047009,-2116.6506079 -gdb_102586,CCC(CC)C1COC1,2.00015,1.14222,0.77945,2.0497,88.56,-0.2405,0.0741,0.3146,1559.0651,0.228119,-389.476129,-389.465496,-389.464552,-389.512409,38.656,-2279.7439620541,-2295.2904975291,-2309.517381577,-2113.1422050811 -gdb_102587,CCC(CO)C1CCC1,2.05105,1.11948,0.7742,1.3936,89.32,-0.2611,0.0791,0.3402,1560.7557,0.228323,-389.480127,-389.46948,-389.468536,-389.516219,39.248,-2282.252743036,-2297.790493385,-2312.017377433,-2115.533014371 -gdb_102588,CCC(CO)C1CCO1,2.13552,1.19759,0.83997,3.4212,81.75,-0.2449,0.0699,0.3148,1452.0021,0.205414,-425.409872,-425.399765,-425.398821,-425.445613,36.822,-2101.8338653921,-2115.932737604,-2128.973629642,-1948.008819168 -gdb_102589,CCC(CO)C1COC1,2.10615,1.14896,0.79355,3.4426,81.71,-0.2328,0.0687,0.3015,1494.4614,0.204701,-425.399673,-425.389246,-425.388301,-425.435705,37.393,-2095.4339011011,-2109.3319704331,-2122.3722349621,-1941.791459996 -gdb_102590,CCC(OC)C1CCC1,2.27461,1.10529,0.79527,1.0232,89.78,-0.2414,0.0875,0.3288,1547.5264,0.22775,-389.476711,-389.466036,-389.465092,-389.512969,38.907,-2280.1091722921,-2295.629352389,-2309.856236437,-2113.493610121 -gdb_102591,CCC(OC)C1CCO1,2.54636,1.11782,0.9034,1.7581,82.37,-0.2367,0.0804,0.3171,1419.0717,0.204151,-425.396047,-425.385611,-425.384667,-425.432488,36.983,-2093.1585534671,-2107.050975218,-2120.091867256,-1939.772763543 -gdb_102592,CCC(OC)C1COC1,2.28741,1.11827,0.80376,1.0912,81.99,-0.2458,0.0689,0.3148,1487.3168,0.204142,-425.394336,-425.383914,-425.38297,-425.430387,37.043,-2092.0848855681,-2105.986092445,-2119.026984483,-1938.454367134 -gdb_102593,COC(CO)C1CCC1,2.25871,1.2094,0.94789,2.081,82.15,-0.2472,0.07,0.3173,1368.5719,0.205107,-425.40066,-425.390551,-425.389606,-425.436149,36.993,-2096.0532524841,-2110.150869678,-2123.191134207,-1942.0700739921 -gdb_102594,COC(CO)C1CCO1,2.12998,1.29305,0.88206,2.8268,74.96,-0.2394,0.06,0.2995,1362.5558,0.181486,-461.324149,-461.314233,-461.313289,-461.359798,35.236,-1911.7086785361,-1924.14967197,-1936.004571998,-1770.940839584 -gdb_102595,COC(CO)C1COC1,2.82193,1.03229,0.86399,3.0651,75.09,-0.2369,0.0665,0.3035,1397.0895,0.18074,-461.315266,-461.304984,-461.30404,-461.351528,35.747,-1906.1345160891,-1918.345841229,-1930.200741257,-1765.751340154 -gdb_102596,C1CC(C1)C(CO)CO,2.11023,1.1319,0.78479,1.9922,82.03,-0.249,0.0712,0.3202,1498.4208,0.204897,-425.40352,-425.39311,-425.392166,-425.439414,37.978,-2097.8479282241,-2111.756665209,-2124.797557247,-1944.118890877 -gdb_102597,OCC(CO)C1CCO1,2.9136,0.98678,0.85239,3.5673,74.53,-0.244,0.0609,0.3049,1416.5456,0.182099,-461.32873,-461.318944,-461.318,-461.364225,35.404,-1914.5832972651,-1927.105866869,-1938.960766897,-1773.718821927 -gdb_102598,C1C(CO1)C(CO)CO,2.85511,0.95033,0.76166,3.5748,74.42,-0.2478,0.0548,0.3026,1489.9634,0.181972,-461.324726,-461.314886,-461.313942,-461.360172,35.399,-1912.0707512291,-1924.559435347,-1936.414335375,-1771.17552795 -gdb_102599,CC#CCC(CO)CO,3.19078,0.69451,0.60213,3.3907,84.1,-0.2418,0.0543,0.2961,1874.6228,0.179985,-424.196809,-424.185525,-424.184581,-424.235237,38.99,-1968.477535239,-1980.0607238701,-1991.915623898,-1829.7095674701 -gdb_102600,CCC(CC#CC)OC,3.15972,0.73395,0.63848,1.1616,91.84,-0.23,0.0565,0.2865,1862.211,0.201888,-388.266063,-388.253991,-388.253047,-388.30603,40.775,-2148.268276374,-2161.1347209101,-2174.175612948,-1997.3511068561 -gdb_102601,CCC(CC)CC#CC,2.08507,0.78568,0.61497,0.1341,98.64,-0.2392,0.0631,0.3023,1959.3277,0.226101,-352.348966,-352.336817,-352.335873,-352.388273,42.255,-2336.6238878501,-2351.2197471901,-2365.446631238,-2172.1776242921 -gdb_102602,CCC(CO)CC#CC,3.20373,0.73496,0.63452,1.852,91.63,-0.2467,0.0476,0.2943,1859.1676,0.202948,-388.27296,-388.261247,-388.260303,-388.311649,40.65,-2152.5962059471,-2165.6879262141,-2178.728818252,-2000.877079927 -gdb_102603,COC(CO)CC#CC,3.25282,0.73449,0.63631,2.48,84.25,-0.2393,0.0525,0.2917,1797.8213,0.179152,-424.18969,-424.178201,-424.177257,-424.228423,38.979,-1964.010298668,-1975.464847954,-1987.319747982,-1825.4337211441 -gdb_102604,CC(=N)OC(CO)CO,2.39058,1.06579,0.95959,2.4456,72.68,-0.2619,0.0251,0.287,1353.4581,0.169335,-477.420351,-477.410146,-477.409202,-477.456037,36.737,-1823.47212801,-1834.8425910901,-1846.104495113,-1689.104880858 -gdb_102605,CC(=O)CC(CO)CO,1.93415,1.00834,0.74884,1.394,75.22,-0.2476,-0.0134,0.2342,1574.8891,0.178972,-461.375707,-461.364489,-461.363545,-461.413269,39.055,-1944.0617875581,-1955.6857642741,-1967.540664302,-1804.4943733231 -gdb_102606,CC(=O)NC(CO)CO,2.43018,1.02155,0.90716,2.3368,72.79,-0.2385,0.0364,0.2749,1397.5066,0.169492,-477.451928,-477.441294,-477.44035,-477.488637,37.332,-1843.2869797031,-1854.3882414221,-1865.6501454451,-1709.561674258 -gdb_102607,CC(=O)OC(CO)CO,2.4386,1.0658,0.96203,2.4893,68.42,-0.2609,0.0086,0.2694,1333.7604,0.157025,-497.329709,-497.319458,-497.318513,-497.365923,35.899,-1778.8643957271,-1789.317440649,-1799.985721158,-1651.5660374601 -gdb_102608,CCC(CC(C)=O)OC,2.70635,0.92843,0.77585,1.916,83.07,-0.2423,-0.011,0.2314,1592.9975,0.201531,-425.446598,-425.435013,-425.434069,-425.484334,40.24,-2124.8797609261,-2138.0511748361,-2151.0920668741,-1972.3065951571 -gdb_102609,CCC(CC(N)=O)OC,1.94176,1.13462,0.77552,4.0188,79.52,-0.2338,0.0389,0.2727,1526.79,0.192201,-441.519499,-441.508441,-441.507496,-441.556733,39.207,-2022.021623191,-2034.6345540911,-2047.0818226151,-1875.5108218711 -gdb_102610,CCC(CC([O-])=O)[NH2+]C,1.92474,1.1269,0.75897,6.4268,79.38,-0.2441,0.0328,0.2769,1540.1534,0.193397,-441.524989,-441.514529,-441.513585,-441.56118,37.475,-2025.4666476011,-2038.454828883,-2050.902724916,-1878.301354394 -gdb_102611,CCC(CC)CC(=O)C,1.86467,1.00324,0.74816,2.4372,89.8,-0.2417,-0.0076,0.2341,1686.1776,0.225378,-389.528918,-389.51703,-389.516086,-389.567416,41.821,-2312.869534655,-2327.6285463351,-2341.855430383,-2147.6595926441 -gdb_102612,CCC(CC)CC(=O)N,1.87619,1.01227,0.77045,3.3034,86.24,-0.243,0.0355,0.2786,1628.1435,0.215086,-405.600369,-405.588513,-405.587569,-405.639279,41.522,-2209.1015088701,-2222.9914205851,-2236.625308628,-2050.5274745341 -gdb_102613,CCC(CC)NC(=O)C,1.60718,1.28454,0.85126,3.3564,86.93,-0.2393,0.0386,0.278,1525.8267,0.21475,-405.602871,-405.590983,-405.590038,-405.642435,41.21,-2210.671536388,-2224.5413678151,-2238.174628349,-2052.507892938 -gdb_102614,CCC(CC)NC(=O)N,1.67098,1.27933,0.86035,3.3897,82.97,-0.2412,0.0596,0.3008,1482.7549,0.204757,-421.664031,-421.652764,-421.651819,-421.701209,40.575,-2100.4458154841,-2113.8161497471,-2126.856414276,-1947.1623095271 -gdb_102615,CCC(CC)OC(=O)C,1.61676,1.38299,0.89459,1.8965,82.75,-0.2653,0.0205,0.2859,1457.264,0.202208,-425.484672,-425.473053,-425.472109,-425.524458,39.887,-2148.7715385921,-2161.9216171961,-2174.962509234,-1997.484766273 -gdb_102616,CCC(CC)OC(=O)N,1.63284,1.40954,0.90488,2.3219,78.96,-0.2653,0.0602,0.3255,1415.774,0.19214,-441.549104,-441.537951,-441.537007,-441.587647,39.407,-2040.5990271361,-2053.1523446811,-2065.6002407141,-1894.9096350971 -gdb_102617,CCC(C[NH3+])CC([O-])=O,2.22472,1.00848,0.75351,6.7917,79.16,-0.2357,0.0377,0.2734,1556.3478,0.194256,-441.527768,-441.51745,-441.516505,-441.563874,37.35,-2027.2104951121,-2040.2877826721,-2052.735051196,-1879.9918636401 -gdb_102618,CCC(CO)CC(C)=O,1.86906,1.01887,0.75125,1.179,82.54,-0.2424,-0.0075,0.2349,1627.0102,0.202235,-425.452674,-425.441159,-425.440215,-425.490631,40.383,-2128.6925056101,-2141.9078451501,-2154.9487371881,-1976.25801933 -gdb_102619,CCC(CO)CC(N)=O,1.88019,1.0306,0.76687,2.0971,78.91,-0.245,0.0349,0.2799,1573.9088,0.192149,-441.524061,-441.512746,-441.511802,-441.561952,39.974,-2024.8843192491,-2037.335980336,-2049.783876369,-1878.7857913421 -gdb_102620,CCC(CO)NC(C)=O,1.90154,1.14077,0.85789,3.6667,80.17,-0.2371,0.0406,0.2776,1474.8317,0.191795,-441.525615,-441.514182,-441.513238,-441.56371,39.618,-2025.8594682351,-2038.23708326,-2050.6849792931,-1879.8889521641 -gdb_102621,CCC(CO)NC(N)=O,1.8611,1.15223,0.86748,2.9921,76.2,-0.2401,0.0608,0.3009,1444.3957,0.181708,-457.587275,-457.576388,-457.575444,-457.624384,38.908,-1915.947501831,-1927.778556517,-1939.6334565451,-1775.7356358531 -gdb_102622,CCC(CO)OC(C)=N,1.82683,1.20027,0.91175,2.3599,79.85,-0.2524,0.0255,0.2779,1437.5764,0.191767,-441.501666,-441.49059,-441.489646,-441.538758,39.113,-2010.8312551941,-2023.432890932,-2035.880786965,-1864.231347596 -gdb_102623,CCC(CO)OC(C)=O,1.83952,1.19732,0.90927,1.7125,75.57,-0.2653,0.0098,0.275,1420.303,0.179391,-461.406621,-461.395569,-461.394624,-461.444371,38.186,-1963.4606007841,-1975.1887439941,-1987.0430165131,-1824.011158241 -gdb_102624,CCC(CO)OC(N)=O,1.86679,1.21456,0.91656,2.7605,71.76,-0.2613,0.05,0.3114,1380.9603,0.169299,-477.471312,-477.460723,-477.459778,-477.507821,37.697,-1855.4506141591,-1866.580113783,-1877.841390297,-1721.599806914 -gdb_102625,CC[NH+](CC)CC([O-])=O,1.95793,1.11501,0.86631,5.2371,79.57,-0.2415,0.0218,0.2633,1462.0862,0.192803,-441.515949,-441.505447,-441.504503,-441.552307,37.614,-2019.793966241,-2032.7557921451,-2045.203688178,-1872.7334670371 -gdb_102626,C[NH2+]C(CN)CC([O-])=O,2.77982,0.94123,0.79497,6.83,75.29,-0.2424,0.0361,0.2786,1484.022,0.183133,-457.567138,-457.556927,-457.555983,-457.602893,36.725,-1903.311353098,-1915.566603868,-1927.4215038961,-1762.249839934 -gdb_102627,C[NH2+]C(CO)CC([O-])=O,2.32107,1.06231,0.80524,7.3962,72.35,-0.2415,0.0368,0.2783,1437.7602,0.170194,-477.44878,-477.438646,-477.437702,-477.484517,35.975,-1841.3115813711,-1852.7265975901,-1863.9885016131,-1706.976337178 -gdb_102628,COC(C[NH3+])CC([O-])=O,2.15794,1.27563,0.96788,10.1232,76.11,-0.1877,0.0142,0.2019,1284.7794,0.167609,-477.366379,-477.356404,-477.355459,-477.401854,35.804,-1789.6042122621,-1801.1190024121,-1812.380278926,-1655.104560711 -gdb_102629,COC(CO)CC(C)=O,1.99592,1.18698,0.88001,4.0948,75.51,-0.2427,-0.0144,0.2283,1397.3191,0.179103,-461.368248,-461.357306,-461.356362,-461.405222,38.281,-1939.3811979271,-1951.178367127,-1963.033267155,-1799.4448084 -gdb_102630,COC(CO)CC(N)=O,2.34091,1.05086,0.82331,4.6157,72.22,-0.2376,0.036,0.2736,1430.6462,0.169204,-477.442828,-477.432247,-477.431303,-477.479476,37.485,-1837.5766478031,-1848.711167499,-1859.973071522,-1703.813064309 -gdb_102631,C(C(CO)CO)C(=O)N,1.94692,1.02575,0.75971,2.6319,71.57,-0.2493,0.0292,0.2785,1523.3745,0.168888,-477.447283,-477.436276,-477.435332,-477.484618,38.678,-1840.3722003981,-1851.2394012601,-1862.501305283,-1707.0397155871 -gdb_102632,C(C(CO)NC(=O)N)O,2.47843,1.04667,0.92682,1.311,68.73,-0.2407,0.0556,0.2962,1342.9311,0.1593,-493.513759,-493.503628,-493.502684,-493.549191,36.806,-1733.482317338,-1744.010035831,-1754.678943849,-1605.333056867 -gdb_102633,C(C(CO)OC(=O)N)O,2.50444,1.0636,0.96321,2.5178,64.64,-0.2577,0.047,0.3047,1301.7563,0.146877,-513.39403,-513.384173,-513.383229,-513.429503,35.433,-1670.6222307721,-1680.433333987,-1690.509246,-1549.236262303 -gdb_102634,[NH3+]CC(CO)CC([O-])=O,1.88815,1.12155,0.75212,9.9717,75.66,-0.1932,-0.0092,0.1841,1490.8949,0.167052,-477.364061,-477.353667,-477.352723,-477.400511,36.746,-1788.1496464001,-1799.401510279,-1810.6634143021,-1654.2618161241 -gdb_102635,CC(C)CC(CO)CO,2.63518,0.77996,0.70475,3.3424,85.6,-0.2432,0.061,0.3042,1756.3156,0.227051,-426.627375,-426.615876,-426.614932,-426.664461,41.995,-2237.976335505,-2252.9788206771,-2267.2057047251,-2071.6243271141 -gdb_102636,CC(C)OC(CO)CO,2.24764,1.04578,0.97458,2.1895,78.47,-0.2503,0.0681,0.3184,1414.2938,0.203777,-462.555239,-462.544437,-462.543493,-462.591145,39.712,-2056.377113432,-2070.0392393801,-2083.0801314181,-1902.3995825211 -gdb_102637,CC(O)CC(CO)CO,2.40283,0.91966,0.76044,4.0044,78.6,-0.2412,0.0616,0.3028,1588.9202,0.203391,-462.553149,-462.541853,-462.540909,-462.58964,40.96,-2055.0656196221,-2068.4177561241,-2081.4586481621,-1901.455181476 -gdb_102638,CCC(CC(C)C)OC,2.43724,0.84996,0.74977,0.9295,93.08,-0.2427,0.0764,0.3191,1747.1307,0.248856,-390.697403,-390.68514,-390.684196,-390.735656,43.785,-2418.2527686061,-2434.5535698991,-2449.966445957,-2239.5181251181 -gdb_102639,CCC(CC(C)O)OC,2.08178,0.90451,0.75594,1.4978,86.09,-0.2428,0.0685,0.3113,1694.9101,0.225368,-426.625083,-426.613113,-426.612169,-426.663161,42.546,-2236.5380848771,-2251.2450133101,-2265.471897358,-2070.8085654141 -gdb_102640,CCC(CC)CC(C)C,1.75907,0.91747,0.73154,0.1022,99.76,-0.2923,0.0844,0.3767,1824.8601,0.272898,-354.778939,-354.766516,-354.765572,-354.817399,45.312,-2605.750575279,-2623.7287081291,-2640.327576197,-2414.0308880541 -gdb_102641,CCC(CC)CC(C)O,2.43604,0.88421,0.7163,1.6122,92.84,-0.2617,0.0685,0.3302,1742.4029,0.249751,-390.704265,-390.692277,-390.691333,-390.741787,43.944,-2422.5587353641,-2439.0321016321,-2454.44497769,-2243.3653827971 -gdb_102642,CCC(CC)OC(C)C,1.80654,1.03861,0.78134,0.9956,93.32,-0.2408,0.0827,0.3235,1686.5581,0.248637,-390.707175,-390.695003,-390.694059,-390.74509,44.01,-2424.3847865541,-2440.7426911661,-2456.155567224,-2245.4380450241 -gdb_102643,CCC(CO)CC(C)C,2.18882,0.88419,0.74895,1.6017,93.03,-0.262,0.0745,0.3365,1737.777,0.24955,-390.700942,-390.688799,-390.687855,-390.738501,44.052,-2420.473522957,-2436.8496253301,-2452.262501388,-2241.303388223 -gdb_102644,CCC(CO)CC(C)O,2.47835,0.88399,0.71823,2.1958,85.35,-0.2544,0.0629,0.3172,1677.1806,0.226411,-426.626861,-426.615113,-426.614169,-426.664159,42.682,-2237.6537958791,-2252.50003131,-2266.726915358,-2071.434819396 -gdb_102645,CCC(CO)OC(C)C,1.74561,1.21544,0.83749,2.2268,85.77,-0.2463,0.0689,0.3152,1533.6178,0.225897,-426.631792,-426.620181,-426.619237,-426.669039,42.089,-2240.7480427581,-2255.6802469221,-2269.9071309701,-2074.497063316 -gdb_102646,COC(CO)CC(C)C,2.18475,0.94852,0.78025,2.0797,85.74,-0.25,0.0667,0.3168,1634.137,0.226201,-426.62272,-426.611028,-426.610084,-426.660411,41.845,-2235.0552811101,-2249.936657045,-2264.163541093,-2069.082915664 -gdb_102647,COC(CO)CC(C)O,2.1259,1.04696,0.78094,3.2732,78.8,-0.2476,0.0642,0.3118,1546.3433,0.202832,-462.548609,-462.537246,-462.536301,-462.585603,40.73,-2052.2167287621,-2065.526822161,-2078.56708669,-1898.921927643 -gdb_102648,CCC(CC)CC1CC1,1.93247,0.93939,0.72032,0.1332,96.53,-0.2684,0.0911,0.3595,1759.7583,0.251079,-353.555361,-353.544077,-353.543133,-353.592747,41.498,-2465.795987991,-2482.7117481041,-2498.124624162,-2286.773317872 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-gdb_102753,CCN(CC1CN1)C=O,2.06744,1.16559,0.82031,3.1013,80.99,-0.2448,0.0264,0.2712,1445.6194,0.182702,-420.402482,-420.392655,-420.391711,-420.438265,35.187,-1936.6640839571,-1949.160925692,-1961.01582572,-1795.876164717 -gdb_102754,CCN(CC1CO1)C=O,2.04282,1.18744,0.83592,2.5388,77.44,-0.2412,0.0279,0.2691,1418.1467,0.169761,-440.286551,-440.276714,-440.27577,-440.322882,34.528,-1876.187276573,-1887.7892904741,-1899.051194497,-1742.480796398 -gdb_102755,COC(CC1CC1)C=O,2.41852,1.00726,0.75533,2.0324,80.34,-0.2415,-0.0302,0.2113,1533.255,0.179524,-424.207676,-424.19735,-424.196406,-424.24452,36.157,-1975.2966755421,-1987.481017795,-1999.335917823,-1835.5347335171 -gdb_102756,COC(CC1CO1)C=O,2.29248,1.02123,0.78842,2.3082,73.38,-0.2464,-0.0335,0.2129,1475.2838,0.155586,-460.131109,-460.121004,-460.12006,-460.167917,34.422,-1790.9169610901,-1801.4622498351,-1812.131157853,-1664.2473668411 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-gdb_102761,OCC(CN1CC1)C=O,3.32905,0.83604,0.73944,3.8028,76.64,-0.2433,-0.0323,0.211,1563.2714,0.169344,-440.253354,-440.243685,-440.24274,-440.288888,34.583,-1855.3558603,-1867.063295713,-1878.324572227,-1721.149255452 -gdb_102762,OCC(OC1CC1)C=O,2.35681,1.10923,0.84832,3.226,72.62,-0.2429,-0.0305,0.2124,1390.215,0.156214,-460.133289,-460.123471,-460.122527,-460.169593,34.695,-1792.2849307101,-1803.010314538,-1813.679222556,-1665.299071925 -gdb_102763,CC#CC(CO)CC=O,3.23307,0.74615,0.63465,3.1548,82.58,-0.248,-0.0261,0.2219,1753.233,0.155598,-423.00846,-422.997459,-422.996515,-423.047236,36.927,-1850.6294625121,-1860.6131307021,-1871.28203872,-1725.4508296471 -gdb_102764,CC#CC(CO)NC=O,1.92704,1.01544,0.73691,3.6673,78.95,-0.249,0.0252,0.2743,1567.4947,0.145516,-439.081696,-439.071066,-439.070122,-439.119837,35.794,-1747.9815402921,-1757.308834068,-1767.3847460811,-1628.7818131791 -gdb_102765,CC#CC(CO)OC=N,1.67961,1.12944,0.75207,3.7068,79.72,-0.2581,0.0163,0.2744,1552.4943,0.144536,-439.048233,-439.037424,-439.03648,-439.086742,35.947,-1726.9832066251,-1736.19817629,-1746.274088303,-1608.0144028241 -gdb_102766,CC#CC(CO)OC=O,1.69016,1.10842,0.74305,3.554,75.14,-0.2639,-0.0025,0.2614,1542.1793,0.132186,-458.95089,-458.940201,-458.939257,-458.991396,35.01,-1678.1705365331,-1686.5722545341,-1696.0551705421,-1567.1924323381 -gdb_102767,CCC(CC=O)C#CC,2.30028,0.79733,0.61976,2.9086,89.29,-0.2432,-0.0238,0.2194,1825.2845,0.17842,-387.085201,-387.073741,-387.072796,-387.124489,38.538,-2035.11836353,-2046.5917380861,-2058.446010605,-1897.146077173 -gdb_102768,CCC(NC=O)C#CC,2.32172,0.87581,0.6863,3.8637,86.49,-0.2445,0.0255,0.2699,1698.7861,0.168271,-403.157917,-403.146692,-403.145748,-403.19733,37.723,-1932.14413663,-1942.875795548,-1954.1376995711,-1800.627662865 -gdb_102769,CCC(OC=N)C#CC,1.67964,1.05686,0.67388,3.6979,87.47,-0.2567,0.0227,0.2794,1708.6454,0.167577,-403.1271,-403.115821,-403.114877,-403.167222,37.654,-1912.806191777,-1923.503965209,-1934.765869232,-1781.734621893 -gdb_102770,CCC(OC=O)C#CC,1.70882,1.03259,0.66876,4.302,82.82,-0.2638,0.005,0.2689,1695.608,0.155355,-423.030351,-423.019291,-423.018347,-423.069397,36.659,-1864.3662620311,-1874.31290719,-1884.981815208,-1739.357056596 -gdb_102771,COC(CC=O)C#CC,2.34455,0.8165,0.62561,3.8282,82.54,-0.2428,-0.0217,0.2211,1773.5072,0.154555,-422.998636,-422.987416,-422.986472,-423.037455,36.907,-1844.464814096,-1854.311057815,-1864.979965833,-1719.3131641181 -gdb_102772,CC(=O)C(CO)CC=O,2.49352,1.08052,0.84541,2.3517,73.26,-0.2464,-0.0425,0.2039,1380.6521,0.155689,-460.190421,-460.180215,-460.179271,-460.226476,35.677,-1828.1357748981,-1838.617685234,-1849.2865932521,-1700.993666372 -gdb_102773,CC(=O)C(CO)NC=O,2.37511,1.14805,0.95008,1.5823,69.59,-0.2602,-0.0308,0.2293,1291.0547,0.14526,-476.264745,-476.25471,-476.253766,-476.300413,35.08,-1726.1705824701,-1735.8706165921,-1745.946528605,-1605.163001928 -gdb_102774,CC(=O)C(CO)OC=N,2.29018,1.22609,0.91928,4.2257,71.49,-0.2513,-0.0283,0.223,1304.6289,0.144543,-476.228176,-476.218112,-476.217168,-476.263931,35.226,-1703.2232058491,-1712.90504221,-1722.980954223,-1582.27021859 -gdb_102775,CC(=O)C(CO)OC=O,2.30519,1.22638,0.91717,4.968,66.75,-0.2659,-0.0352,0.2307,1279.9755,0.132287,-496.131434,-496.121563,-496.120619,-496.166955,34.234,-1654.7876686661,-1663.70206152,-1673.1849775281,-1540.425408434 -gdb_102776,CCC(CC=O)C(C)=O,2.05982,1.02725,0.79833,3.3172,80.57,-0.2477,-0.0323,0.2154,1510.5722,0.17809,-424.263295,-424.252199,-424.251255,-424.301033,37.985,-2010.1980986131,-2021.8992589361,-2033.7541589641,-1870.9971496341 -gdb_102777,CCC(CC=O)C(N)=O,2.56151,1.00878,0.89876,4.8314,75.81,-0.2497,-0.0243,0.2253,1378.0007,0.168263,-440.333839,-440.322991,-440.322047,-440.371145,37.45,-1905.8609221651,-1916.828524467,-1928.09042849,-1772.7662632651 -gdb_102778,CCC(NC=[NH2+])C([O-])=O,2.34566,1.30908,0.9054,2.7748,71.59,-0.2402,0.0172,0.2574,1306.5843,0.160321,-456.388451,-456.379312,-456.378368,-456.422887,33.665,-1791.526272329,-1802.6771072591,-1813.346015277,-1663.008036566 -gdb_102779,CCC(NC=O)C(C)=O,2.10264,1.15778,0.91081,2.4948,77.15,-0.2506,-0.0286,0.222,1377.3745,0.168266,-440.340501,-440.329844,-440.3289,-440.377291,36.829,-1910.0413871231,-1921.128843644,-1932.390747667,-1776.622933579 -gdb_102780,CCC(NC=O)C(N)=O,1.74367,1.5108,0.90326,2.3686,73.28,-0.2402,0.0066,0.2467,1314.726,0.158744,-456.414623,-456.404589,-456.403645,-456.450085,35.924,-1807.9494378771,-1818.538652252,-1829.20756027,-1680.075026348 -gdb_102781,CCC(OC=N)C(C)=O,1.7098,1.3398,0.84141,1.3611,78.27,-0.2456,-0.0249,0.2207,1422.4983,0.167146,-440.307223,-440.296376,-440.295432,-440.344952,37.125,-1889.1591426211,-1900.127372432,-1911.389276455,-1756.329920028 -gdb_102782,CCC(OC=N)C(N)=O,1.7309,1.58983,0.92544,3.7084,73.99,-0.2414,0.0059,0.2472,1296.228,0.158393,-456.387904,-456.377984,-456.37704,-456.423283,35.701,-1791.1830249061,-1801.843775307,-1812.512683325,-1663.25653013 -gdb_102783,CCC(OC=O)C(C)=O,1.76624,1.38565,0.82123,5.9582,74.18,-0.2624,-0.0336,0.2288,1405.7604,0.155249,-460.208192,-460.19778,-460.196836,-460.244415,35.987,-1839.2872373371,-1849.639880819,-1860.308788837,-1712.2505503231 -gdb_102784,CCC(OC=O)C(N)=O,1.87585,1.27393,0.82616,0.6168,70.09,-0.2566,-0.0065,0.2501,1381.4215,0.145217,-476.285332,-476.275102,-476.274158,-476.32182,35.432,-1739.0891102531,-1748.66678012,-1758.742692133,-1618.5960870911 -gdb_102785,CCN(CC=O)C(=O)C,2.05056,1.15179,0.8268,4.0567,77.74,-0.2416,-0.0302,0.2114,1433.3443,0.167556,-440.325862,-440.315166,-440.314222,-440.363048,36.771,-1900.855282872,-1911.918266542,-1923.180170565,-1767.685322892 -gdb_102786,CCN(CC=O)C(=O)N,2.27391,1.27012,0.90209,3.1185,74.26,-0.2362,-0.0474,0.1888,1308.8005,0.158054,-456.389016,-456.37893,-456.377986,-456.424741,35.726,-1791.8808149141,-1802.437398821,-1813.106306839,-1664.171438252 -gdb_102787,C[NH2+]C(CC=O)C([O-])=O,2.26999,1.19437,0.88902,3.2351,68.81,-0.2516,-0.0444,0.2073,1309.067,0.145905,-476.259368,-476.24962,-476.248676,-476.295023,33.822,-1722.7964665771,-1732.676595782,-1742.7525077951,-1601.7807284181 -gdb_102788,COC(CC=O)C(C)=O,2.15198,1.08602,0.7848,1.8678,74.03,-0.2401,-0.0306,0.2095,1457.6449,0.154141,-460.175881,-460.165022,-460.164078,-460.21333,36.42,-1819.0117940381,-1829.0839409971,-1839.7528490151,-1692.744433058 -gdb_102789,COC(CC=O)C(N)=O,2.23866,1.06419,0.81092,3.1438,70.42,-0.2424,-0.0263,0.216,1415.8562,0.143825,-476.248169,-476.237401,-476.236457,-476.285683,36.115,-1715.7689932861,-1725.009063311,-1735.084975324,-1595.919794358 -gdb_102790,NC(=O)C(CO)CC=O,2.33748,1.0529,0.79727,5.851,69.49,-0.2396,-0.013,0.2266,1411.8293,0.145422,-476.260673,-476.250479,-476.249535,-476.297141,35.634,-1723.615365822,-1733.215626013,-1743.291538026,-1603.10979248 -gdb_102791,NC(=O)C(CO)NC=O,2.34416,1.15971,0.97276,2.5499,65.98,-0.2575,0.0088,0.2663,1254.1589,0.13493,-492.335933,-492.326019,-492.325074,-492.37158,34.741,-1622.2375218181,-1631.124304276,-1640.606592775,-1507.594137554 -gdb_102792,NC(=O)C(CO)OC=N,2.01096,1.33494,0.94277,1.8713,67.68,-0.2491,0.0053,0.2544,1260.4461,0.135371,-492.303426,-492.29384,-492.292896,-492.338737,33.991,-1601.8390867551,-1610.931692165,-1620.414608173,-1486.984859467 -gdb_102793,NC(=O)C(CO)OC=O,2.05791,1.30581,0.92439,3.8049,63.21,-0.2591,-0.0083,0.2507,1249.6604,0.122959,-512.205483,-512.196037,-512.195093,-512.240765,33.072,-1552.649911263,-1560.9418151891,-1569.8317351921,-1444.515050347 -gdb_102794,[NH3+]CC(NC=O)C([O-])=O,2.67192,1.20828,0.86047,9.807,68.68,-0.2004,-0.0111,0.1893,1271.8033,0.135132,-492.309996,-492.301442,-492.300498,-492.343646,31.353,-1605.9618208851,-1615.702015583,-1625.1849315911,-1490.065301148 -gdb_102795,[NH3+]CC(OC=N)C([O-])=O,2.03571,1.80296,1.26465,2.8487,64.28,-0.257,0.0116,0.2686,1041.6503,0.137537,-492.315854,-492.307298,-492.306354,-492.349284,31.586,-1609.6377686071,-1619.376708287,-1628.859624295,-1493.6031968901 -gdb_102796,[NH3+]CC(OC=O)C([O-])=O,1.87836,1.43647,0.84323,13.1538,66.54,-0.1955,-0.0303,0.1653,1287.152,0.12302,-512.146376,-512.136824,-512.135879,-512.182235,32.577,-1515.5597368001,-1523.7851247721,-1532.6744172661,-1407.7869485771 -gdb_102797,OCC(NC=[NH2+])C([O-])=O,1.5634,1.16293,0.78911,2.1297,79.33,-0.1538,-0.0017,0.1521,1476.5951,0.131484,-492.272025,-492.260568,-492.259624,-492.311349,37.389,-1582.134676646,-1590.0532127171,-1599.536128725,-1469.798642975 -gdb_102798,CC(C)C(CO)CC=O,1.57169,1.18917,0.82186,3.6182,82.65,-0.2441,-0.0149,0.2291,1520.6628,0.202209,-425.436382,-425.424978,-425.424034,-425.473899,40.236,-2118.4691289821,-2131.7541220211,-2144.7950140591,-1965.7585387421 -gdb_102799,CC(C)C(CO)NC=O,1.83275,1.28912,0.88732,3.943,79.87,-0.246,0.0357,0.2817,1398.5762,0.192397,-441.514455,-441.503451,-441.502507,-441.551778,39.092,-2018.8564677951,-2031.503284181,-2043.951180214,-1872.4015147761 -gdb_102800,CC(C)C(CO)OC=O,1.99525,1.15808,0.82006,3.1737,76.41,-0.276,0.0012,0.2773,1449.8648,0.179609,-461.38886,-461.378125,-461.377181,-461.42559,37.899,-1952.3154134351,-1964.2424769981,-1976.0973770261,-1812.2259117121 -gdb_102801,CC(O)C(CO)CC=O,2.35141,0.9792,0.83323,4.6008,75.47,-0.253,-0.0243,0.2287,1453.2129,0.179327,-461.36567,-461.354876,-461.353932,-461.402301,38.486,-1937.7634797251,-1949.653520257,-1961.508420285,-1797.611854611 -gdb_102802,CC(O)C(CO)NC=O,1.98434,1.34774,0.95786,1.5333,72.29,-0.2546,0.0213,0.276,1281.7724,0.170165,-477.44783,-477.437793,-477.436849,-477.483026,36.592,-1840.7154478211,-1852.1913324131,-1863.4532364361,-1706.0407212591 -gdb_102803,CC(O)C(CO)OC=N,1.8936,1.27263,0.929,3.8204,74.04,-0.2588,0.0148,0.2736,1346.3568,0.16892,-477.413663,-477.403368,-477.402424,-477.449506,36.904,-1819.2753478181,-1830.589335088,-1841.851239111,-1685.006619579 -gdb_102804,CC(O)C(CO)OC=O,2.02112,1.23568,0.84593,3.5584,69.53,-0.2726,0.0129,0.2855,1367.9957,0.156011,-497.315604,-497.305126,-497.304182,-497.351649,36.847,-1770.0133812821,-1780.323981661,-1790.9928896791,-1642.608973994 -gdb_102805,CCC(CC=O)C(C)C,2.07623,1.03755,0.85659,2.7814,89.46,-0.247,-0.0188,0.2282,1526.3406,0.225913,-389.512022,-389.50053,-389.499586,-389.549378,41.393,-2302.2671425911,-2317.2746478351,-2331.501531883,-2136.340585302 -gdb_102806,CCC(CC=O)C(C)O,2.13408,1.02157,0.77083,3.2883,82.68,-0.2457,-0.0165,0.2292,1545.7912,0.20222,-425.440942,-425.42967,-425.428726,-425.478271,40.211,-2121.3305700221,-2134.6983942491,-2147.739286287,-1968.5020080901 -gdb_102807,CCC(NC=O)C(C)C,1.73418,1.30956,0.8557,3.6116,86.82,-0.248,0.0341,0.2821,1475.3345,0.215351,-405.591061,-405.579628,-405.578684,-405.628879,40.747,-2203.260655098,-2217.4160031201,-2231.049891163,-2044.001380934 -gdb_102808,CCC(NC=O)C(C)O,1.59262,1.44098,0.91285,2.3305,79.39,-0.2519,0.0268,0.2787,1391.0473,0.191735,-441.51971,-441.50847,-441.507526,-441.557055,39.559,-2022.15402759,-2034.652751852,-2047.100647885,-1875.712879769 -gdb_102809,CCC(OC=O)C(C)C,1.82643,1.22719,0.7814,4.0628,83.5,-0.274,0.0115,0.2855,1525.2297,0.202527,-425.466474,-425.455273,-425.454329,-425.503628,39.662,-2137.3521298101,-2150.764507176,-2163.805399214,-1984.413753803 -gdb_102810,CCC(OC=O)C(C)O,1.64686,1.34417,0.87283,3.2234,76.19,-0.274,0.0018,0.2758,1416.0269,0.179186,-461.394708,-461.383879,-461.382934,-461.431331,38.213,-1955.9850860671,-1967.8531637841,-1979.707436303,-1815.8284408811 -gdb_102811,COC(CC=O)C(C)C,2.46882,0.95804,0.80924,2.3903,83.6,-0.2491,-0.0237,0.2254,1533.8108,0.201477,-425.432108,-425.420699,-425.419755,-425.469352,39.959,-2115.7871555161,-2129.0690110101,-2142.109903048,-1962.905255319 -gdb_102812,COC(CC=O)C(C)O,2.32188,1.03183,0.75924,3.2419,76.88,-0.2477,-0.0203,0.2274,1509.2168,0.177872,-461.359391,-461.348261,-461.347317,-461.396474,38.773,-1933.8233507141,-1945.5025482221,-1957.35744825,-1793.9553596681 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-gdb_103081,CN1C(C)(C)C1(C)CO,2.0577,1.32017,1.1666,2.2278,86.02,-0.2221,0.0751,0.2972,1273.4287,0.21429,-405.523149,-405.511881,-405.510937,-405.558817,41.847,-2160.64526389,-2174.9041508971,-2188.53803894,-2000.036845376 -gdb_103082,COC1(C)C(C)C1(C)C,2.00252,1.39247,1.1742,1.0226,89.89,-0.2319,0.079,0.311,1287.2417,0.225049,-389.480257,-389.46869,-389.467746,-389.5158,42.801,-2282.334319206,-2297.294761275,-2311.521645323,-2115.2700881001 -gdb_103083,COC1(C)C(C)C1(C)O,2.01928,1.41446,1.18667,1.5705,82.73,-0.23,0.0762,0.3062,1237.3705,0.20127,-425.407805,-425.396495,-425.395551,-425.443073,41.729,-2100.5368042891,-2113.8807831741,-2126.921675212,-1946.4149463081 -gdb_103084,COC1(C)C(O)C1(C)C,2.09339,1.41199,1.18017,1.6044,82.49,-0.2205,0.0736,0.2941,1235.1436,0.201838,-425.402815,-425.391638,-425.390694,-425.438109,41.287,-2097.405534379,-2110.832971961,-2123.873863999,-1943.299991632 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-gdb_103089,CC1C(C#C)C1(C)CO,2.20919,1.22801,1.00634,2.1122,86.25,-0.2349,0.0522,0.2871,1305.2891,0.179001,-387.0466,-387.035854,-387.03491,-387.081892,39.447,-2010.8958886211,-2022.8173046031,-2034.672204631,-1870.4160763001 -gdb_103090,CC1C(C#C)C1(O)CO,2.27364,1.29153,1.03426,1.7145,78.66,-0.2494,0.0319,0.2812,1237.9529,0.155962,-422.976777,-422.966654,-422.96571,-423.01147,37.549,-1830.7480948651,-1841.2827159571,-1851.951623975,-1703.007342753 -gdb_103091,CC1C(C#N)C1(C)CO,2.22894,1.221,1.00941,4.3863,80.22,-0.2741,0.0317,0.3057,1280.8352,0.168875,-403.15554,-403.145148,-403.144204,-403.190851,37.278,-1930.652547737,-1941.9069216521,-1953.168825675,-1796.562032054 -gdb_103092,CC1C(C#N)C1(O)CO,2.30387,1.29277,1.04278,3.0633,73.18,-0.2706,0.0134,0.284,1210.7316,0.14529,-439.083299,-439.073314,-439.07237,-439.118176,35.767,-1748.9874372191,-1758.7194743,-1768.795386313,-1627.73952073 -gdb_103093,CCC1(C)C(C#C)N1C,2.144,1.21637,1.17099,1.0682,89.79,-0.2188,0.0367,0.2555,1274.3153,0.190649,-367.156939,-367.146241,-367.145296,-367.191985,39.864,-2067.8636656771,-2080.7037548351,-2093.151023359,-1920.4919220091 -gdb_103094,CCC1(C)C(C#N)N1C,2.1477,1.22955,1.18387,3.3624,84.15,-0.243,0.0164,0.2594,1243.7288,0.180465,-383.264309,-383.253967,-383.253022,-383.299216,37.731,-1986.6351356631,-1998.8094377721,-2010.663710291,-1845.5535422111 -gdb_103095,CCC1(C)C(C)C1C#C,1.78552,1.46191,1.11107,0.8382,92.75,-0.2349,0.0515,0.2864,1291.0667,0.202825,-351.12477,-351.113959,-351.113015,-351.160002,40.57,-2196.2815000001,-2209.9398608941,-2222.980752932,-2042.6490990391 -gdb_103096,CCC1(C)C(C)C1C#N,1.79786,1.47846,1.12375,4.1904,87.14,-0.2747,0.0337,0.3084,1260.5839,0.192458,-367.23405,-367.223537,-367.222593,-367.269181,38.507,-2116.2515121761,-2129.2076904991,-2141.655586532,-1968.9331067731 -gdb_103097,CCC1(C)C(O)C1C#C,2.1653,1.23897,1.16053,1.0625,85.95,-0.2421,0.0384,0.2804,1249.9344,0.178956,-387.04959,-387.039015,-387.038071,-387.084624,39.351,-2012.7721405311,-2024.8008605521,-2036.65576058,-1872.1304308881 -gdb_103098,CCC1(C)C(O)C1C#N,2.15656,1.23448,1.17198,3.9111,80.53,-0.2683,0.0266,0.2949,1227.6546,0.16878,-403.15728,-403.147062,-403.146118,-403.192158,37.256,-1931.7444133971,-1943.1079738781,-1954.369877901,-1797.3821863171 -gdb_103099,CCC1(N)C(N)C1C#N,1.85542,1.49151,1.13629,3.3783,80.34,-0.2331,0.0318,0.2648,1204.8994,0.17078,-399.323546,-399.313365,-399.312421,-399.358272,37.632,-1875.202714952,-1886.588865757,-1897.85076978,-1740.384916338 -gdb_103100,CCC1(N)C(O)C1C#N,2.19813,1.22719,1.17881,3.7153,77.03,-0.2535,0.026,0.2796,1204.1266,0.157946,-419.203509,-419.193489,-419.192545,-419.238181,36.754,-1812.149355614,-1822.747982624,-1833.416890642,-1684.035235647 -gdb_103101,CCC1(O)C(C)C1C#C,1.83074,1.46095,1.10612,0.8464,85.48,-0.2294,0.0498,0.2792,1250.8411,0.179026,-387.051855,-387.041296,-387.040352,-387.086852,39.467,-2014.193448416,-2026.232208581,-2038.087108609,-1873.52852094 -gdb_103102,CCC1(O)C(C)C1C#N,1.84328,1.47531,1.11821,3.1458,80.11,-0.2615,0.0317,0.2932,1221.0471,0.16859,-403.160767,-403.150544,-403.149599,-403.195727,37.368,-1933.9325372801,-1945.2929602161,-1956.55423673,-1799.621765938 -gdb_103103,CCC1(O)C(N)C1C#N,1.88501,1.47643,1.12758,2.3492,76.85,-0.2402,0.0279,0.2682,1191.1459,0.157722,-419.203378,-419.193272,-419.192327,-419.238231,37,-1812.067151935,-1822.611813171,-1833.28009368,-1684.066611097 -gdb_103104,CCC1(O)C(O)C1C#C,2.25593,1.20462,1.16435,0.399,78.47,-0.2415,0.0343,0.2758,1216.0604,0.154982,-422.974819,-422.964405,-422.963461,-423.009949,38.308,-1829.5194322431,-1839.871448216,-1850.540356234,-1702.052901564 -gdb_103105,CCC1(O)C(O)C1C#N,2.23286,1.2074,1.17998,3.9096,73.26,-0.273,0.0215,0.2945,1191.3958,0.144802,-439.081893,-439.071885,-439.070941,-439.116764,36.185,-1748.1051595651,-1757.822763939,-1767.898675952,-1626.853478022 -gdb_103106,CN1C(C#C)C1(C)CO,2.90935,1.10115,1.01226,1.5061,82.58,-0.2278,0.029,0.2568,1274.5514,0.167464,-403.081649,-403.071187,-403.070243,-403.116855,38.266,-1884.2852802181,-1895.4957285031,-1906.757632526,-1750.12887609 -gdb_103107,CN1C(C#N)C1(C)CO,2.91242,1.10795,1.01724,2.3087,77.08,-0.2512,0.0089,0.2601,1246.4328,0.157231,-419.188034,-419.177954,-419.177009,-419.222981,36.185,-1802.438653839,-1812.999630309,-1823.667910818,-1674.497098847 -gdb_103108,CNC1(C)C(N)C1C#N,1.86901,1.53394,1.18562,5.5596,80.81,-0.2323,0.0348,0.2672,1182.8682,0.170233,-399.314411,-399.304195,-399.303251,-399.349024,37.433,-1869.470420237,-1880.834608227,-1892.09651225,-1734.581713106 -gdb_103109,CNC1(C)C(O)C1C#N,2.19869,1.28685,1.22471,3.8722,77.41,-0.2258,0.0226,0.2484,1176.2017,0.157424,-419.192651,-419.182533,-419.181589,-419.227484,36.625,-1805.3358628921,-1815.87299402,-1826.541902038,-1677.322771874 -gdb_103110,COC1(C)C(C)C1C#C,1.91875,1.50236,1.1911,1.1481,86.23,-0.2263,0.0498,0.2761,1207.3123,0.178558,-387.040835,-387.030204,-387.02926,-387.075775,39.128,-2007.2782992361,-2019.2718787531,-2031.126778781,-1866.5776037471 -gdb_103111,COC1(C)C(C)C1C#N,1.92367,1.52196,1.20439,4.2712,80.71,-0.2565,0.0315,0.2881,1178.3413,0.168377,-403.149885,-403.139624,-403.13868,-403.184696,36.96,-1927.1039843421,-1938.4405619361,-1949.702465959,-1792.699714159 -gdb_103112,COC1(C)C(N)C1C#N,1.94651,1.54684,1.21557,4.8194,77.18,-0.2371,0.0289,0.266,1147.1992,0.157466,-419.191403,-419.181228,-419.180284,-419.226124,36.543,-1804.55273166,-1815.054094775,-1825.723002793,-1676.4693596341 -gdb_103113,COC1(C)C(O)C1C#C,2.20547,1.32849,1.25901,1.0154,79.07,-0.2306,0.0389,0.2695,1161.7753,0.154954,-422.96164,-422.951342,-422.950398,-422.996292,37.753,-1821.249491132,-1831.674298149,-1842.343206167,-1693.483011151 -gdb_103114,COC1(C)C(O)C1C#N,2.20284,1.31282,1.26728,5.1473,73.6,-0.2519,0.0255,0.2775,1143.2361,0.144825,-439.068851,-439.058963,-439.058019,-439.103396,35.573,-1739.9211871871,-1749.714092641,-1759.790004654,-1618.46493771 -gdb_103115,NC1(CO)C(O)C1C#N,2.82594,1.12193,1.01006,4.6285,70.08,-0.2516,0.0232,0.2748,1213.9784,0.135391,-455.12814,-455.118858,-455.117914,-455.162075,34.355,-1628.521396944,-1637.805392599,-1647.288308607,-1513.059740944 -gdb_103116,NC1C(C#N)C1(N)CO,2.38379,1.25361,1.04035,4.422,73.54,-0.2359,0.0255,0.2615,1207.2536,0.147414,-435.245002,-435.235081,-435.234137,-435.279568,36.157,-1689.582415207,-1699.353985355,-1709.429897368,-1567.779153253 -gdb_103117,NC1C(C#N)C1(O)CO,2.32941,1.29825,1.04363,6.2648,70.48,-0.2409,0.0302,0.271,1188.6162,0.134495,-455.124237,-455.114366,-455.113422,-455.158988,35.337,-1626.072229317,-1634.986622171,-1644.469538179,-1511.122620661 -gdb_103118,OCC1(O)C(O)C1C#C,2.35382,1.20153,1.17268,1.5691,71.11,-0.2406,0.0317,0.2723,1162.1792,0.132401,-458.89911,-458.889272,-458.888328,-458.933763,36.309,-1645.6781205131,-1654.613848673,-1664.096764681,-1531.027206141 -gdb_103119,OCC1(O)C(O)C1C#N,2.33205,1.20184,1.18709,3.3926,66.04,-0.2684,0.0181,0.2865,1138.545,0.122166,-475.005832,-474.99641,-474.995466,-475.040218,34.181,-1564.0429646671,-1572.3505563181,-1581.2404763211,-1455.601879359 -gdb_103120,CC1(CO)C(O)C1C=O,2.49729,1.04643,0.92035,1.896,74.12,-0.243,-0.0215,0.2215,1336.9195,0.155945,-460.146723,-460.136453,-460.135509,-460.18205,36.822,-1800.7148866161,-1811.156636376,-1821.825544394,-1673.1159515381 -gdb_103121,CC1C(C=O)C1(C)CO,1.87259,1.26679,0.94894,2.9208,80.89,-0.2465,-0.0218,0.2247,1347.0866,0.179786,-424.224885,-424.214444,-424.2135,-424.260196,37.934,-1986.095477923,-1998.2076566411,-2010.0625566691,-1845.371564601 -gdb_103122,CC1C(C=O)C1(O)CO,2.00967,1.27591,0.96062,4.7443,74.35,-0.2336,-0.012,0.2216,1295.8186,0.156178,-460.152923,-460.142808,-460.141864,-460.187949,36.541,-1804.6054424161,-1815.144456071,-1825.813364089,-1676.817627129 -gdb_103123,CC1N(C=O)C1(C)CO,2.41529,1.19239,1.00679,2.5182,77.1,-0.2502,0.0026,0.2528,1275.3429,0.16823,-440.283198,-440.27289,-440.271945,-440.318419,36.888,-1874.0832388961,-1885.389696058,-1896.650972572,-1739.680223731 -gdb_103124,CCC1(C)C(C)C1C=O,1.6768,1.35693,1.06251,3.5028,87.97,-0.2393,-0.0154,0.2239,1341.9125,0.202999,-388.301477,-388.290708,-388.289764,-388.337048,39.382,-2170.4908801,-2184.1749688631,-2197.215860901,-2016.8151810181 -gdb_103125,CCC1(C)C(C)N1C=O,2.07719,1.25789,1.0896,3.8351,84.46,-0.2423,0.0124,0.2547,1296.5215,0.191306,-404.359341,-404.348659,-404.347715,-404.394826,38.495,-2058.196889532,-2071.0463913251,-2083.494287358,-1910.8445986431 -gdb_103126,CCC1(C)C(C=O)N1C,2.07496,1.31735,1.21102,1.719,85.17,-0.227,-0.0329,0.1942,1231.22,0.191273,-404.33493,-404.324451,-404.323507,-404.36975,38.446,-2042.8787673331,-2055.8556534531,-2068.303549486,-1895.1091829591 -gdb_103127,CCC1(C)C(O)C1C=O,2.21429,1.09903,1.03372,2.9043,81.24,-0.2392,-0.0183,0.2209,1333.0508,0.179427,-424.225316,-424.21485,-424.213906,-424.260794,38.085,-1986.3659343021,-1998.4624252951,-2010.3173253231,-1845.746814983 -gdb_103128,CCC1(O)C(C)C1C=O,1.70994,1.36906,1.05079,2.7516,81.12,-0.2409,-0.0181,0.2228,1302.9594,0.179322,-424.228245,-424.217829,-424.216884,-424.263461,38.186,-1988.2039081631,-2000.331774606,-2012.186047125,-1847.420381486 -gdb_103129,CCC1(O)C(O)C1C=O,2.27443,1.1009,1.03358,3.6927,73.95,-0.2421,-0.0223,0.2197,1292.841,0.155537,-460.14997,-460.139776,-460.138832,-460.185161,36.963,-1802.7524083391,-1813.2418487831,-1823.910756801,-1675.0681320371 -gdb_103130,CN1C(C=O)C1(C)CO,2.83538,1.12801,1.05643,1.3,78.02,-0.2355,-0.0392,0.1962,1240.1084,0.167974,-440.259345,-440.249113,-440.248169,-440.294336,36.909,-1859.115266719,-1870.469414565,-1881.731318588,-1724.567924484 -gdb_103131,COC1(C)C(C)C1C=O,1.8258,1.37106,1.12723,3.1387,81.41,-0.2376,-0.016,0.2216,1260.1911,0.178902,-424.219381,-424.208873,-424.207929,-424.2546,37.842,-1982.6416683871,-1994.711804002,-2006.56670403,-1841.8600242371 -gdb_103132,COC1(C)C(O)C1C=O,2.22304,1.19661,1.12054,3.7951,74.13,-0.2381,-0.0167,0.2214,1234.6431,0.155302,-460.138806,-460.128582,-460.127638,-460.173842,36.567,-1795.7468978631,-1806.217513037,-1816.886421055,-1667.965357666 -gdb_103133,CC1(CO)C(O)CC1=O,2.27882,1.44325,1.11095,3.8516,71.84,-0.2455,-0.0304,0.2151,1151.1198,0.156716,-460.164288,-460.154608,-460.153664,-460.198491,35.852,-1811.7370822011,-1822.549062271,-1833.217970289,-1683.4328270071 -gdb_103134,CC1CC(=O)C1(C)CO,2.2467,1.4152,1.09765,3.3411,78.67,-0.243,-0.0264,0.2167,1208.2218,0.180531,-424.240457,-424.230622,-424.229678,-424.274728,36.917,-1995.8670480711,-2008.359497243,-2020.214397271,-1854.490525389 -gdb_103135,CC1CC(=O)C1(O)CO,2.28086,1.47932,1.10409,2.2274,71.85,-0.2331,-0.0349,0.1982,1160.8573,0.157071,-460.167709,-460.15818,-460.157235,-460.202088,35.372,-1813.8837904901,-1824.790524419,-1835.4588049281,-1685.68997688 -gdb_103136,CC1NC(=N)C1(O)CO,2.3667,1.48521,1.13413,3.6778,73.97,-0.2392,0.0263,0.2655,1141.4426,0.158771,-456.338072,-456.328743,-456.327799,-456.371716,35.341,-1759.912996418,-1770.944604638,-1781.6135126561,-1630.897773527 -gdb_103137,CC1NC(=O)C1(C)CO,2.28937,1.43127,1.1307,4.2783,75.51,-0.2502,0.0255,0.2757,1173.5076,0.169934,-440.31403,-440.304348,-440.303404,-440.348077,36.119,-1893.430596384,-1905.12987418,-1916.391778203,-1758.290885653 -gdb_103138,CC1NC(=O)C1(O)CO,2.32702,1.49426,1.13978,3.4309,68.75,-0.2387,0.0202,0.2589,1124.7779,0.146533,-476.241628,-476.232301,-476.231357,-476.275508,34.566,-1711.664456917,-1721.808767411,-1731.884679424,-1589.534890283 -gdb_103139,CC1OC(=N)C1(C)CO,2.30716,1.43308,1.14052,2.9776,76.12,-0.2635,0.022,0.2856,1169.9622,0.169866,-440.293613,-440.284062,-440.283117,-440.327601,35.678,-1880.618745131,-1892.4002266061,-1903.66150312,-1745.442011369 -gdb_103140,CC1OC(=N)C1(N)CO,2.31876,1.46411,1.15106,2.0041,72.7,-0.2474,0.0158,0.2632,1141.9108,0.159152,-456.340606,-456.331194,-456.33025,-456.374523,35.139,-1761.503104224,-1772.482629197,-1783.151537215,-1632.65919129 -gdb_103141,CC1OC(=N)C1(O)CO,2.36517,1.49249,1.14993,2.0094,69.39,-0.2614,0.0131,0.2745,1120.3056,0.146522,-476.221278,-476.212139,-476.211195,-476.254979,34.054,-1698.894648767,-1709.156930953,-1719.232842966,-1576.652758022 -gdb_103142,CC1OC(=O)C1(C)CO,2.29776,1.438,1.14465,3.7396,70.99,-0.2711,0.0056,0.2767,1153.155,0.157654,-460.196109,-460.186578,-460.185634,-460.230227,34.89,-1831.7050460901,-1842.610525001,-1853.279433019,-1703.3474526311 -gdb_103143,CC1OC(=O)C1(N)CO,2.29535,1.46904,1.15135,2.5015,67.62,-0.2465,0,0.2464,1127.5536,0.14692,-476.242748,-476.233369,-476.232425,-476.276789,34.365,-1712.3672669971,-1722.478947023,-1732.554859036,-1590.3387293121 -gdb_103144,CC1OC(=O)C1(O)CO,2.3225,1.49657,1.14959,2.9452,64.3,-0.2584,-0.0022,0.2562,1107.8664,0.134252,-496.122909,-496.113779,-496.112835,-496.156813,33.288,-1649.4381544411,-1658.817531464,-1668.300447472,-1534.061212156 -gdb_103145,CCC1(C)C(C)CC1=O,1.8843,1.48779,1.15496,2.7093,85.7,-0.2313,-0.0139,0.2174,1250.9702,0.203157,-388.314516,-388.304023,-388.303079,-388.349658,38.947,-2178.6729699511,-2192.5302511981,-2205.571143236,-2024.728069508 -gdb_103146,CCC1(C)C(C)NC1=O,1.93184,1.49691,1.17564,3.5723,82.71,-0.2375,0.0404,0.2779,1221.4903,0.192709,-404.388117,-404.377829,-404.376885,-404.422942,38.121,-2076.2540885161,-2089.3508288551,-2101.798724888,-1928.4876416871 -gdb_103147,CCC1(C)C(C)OC1=N,1.96112,1.48614,1.18449,2.6084,83.18,-0.2578,0.0344,0.2921,1219.9952,0.192822,-404.367005,-404.356941,-404.355997,-404.401581,37.562,-2063.0061185081,-2076.2434208631,-2088.691316896,-1915.0834219381 -gdb_103148,CCC1(C)C(C)OC1=O,1.97318,1.48851,1.19445,4.0728,78.06,-0.2619,0.0168,0.2786,1198.9486,0.180765,-424.271549,-424.261586,-424.260642,-424.306169,36.567,-2015.3775578991,-2027.7896859191,-2039.6445859471,-1874.2200358581 -gdb_103149,CCC1(C)C(O)CC1=O,1.88671,1.53327,1.17998,2.8389,78.79,-0.2334,-0.018,0.2155,1192.4223,0.179443,-424.239072,-424.228796,-424.227852,-424.274099,37.822,-1994.9979481061,-2007.2136658091,-2019.068565837,-1854.095822228 -gdb_103150,CCC1(C)N(C)CC1=O,2.10712,1.46951,1.11248,2.4833,83.03,-0.22,-0.0192,0.2007,1233.9046,0.191359,-404.348858,-404.338602,-404.337658,-404.383569,37.983,-2051.618712685,-2064.735533312,-2077.183429345,-1903.7807298301 -gdb_103151,CCC1(N)C(C)OC1=O,2.00231,1.51223,1.19283,4.2665,74.62,-0.2541,0.0119,0.2661,1174.8393,0.169556,-440.315214,-440.305255,-440.304311,-440.349856,36.324,-1894.1735670401,-1905.699024843,-1916.960928866,-1759.407224164 -gdb_103152,CCC1(O)C(C)CC1=O,1.90626,1.54403,1.15828,2.1646,78.82,-0.2437,-0.0262,0.2175,1205.091,0.179589,-424.2421,-424.231865,-424.230921,-424.276872,37.76,-1996.8980453581,-2009.1394909301,-2020.994390958,-1855.8359046851 -gdb_103153,CCC1(O)C(C)NC1=O,1.97918,1.53687,1.1649,2.6592,75.62,-0.2398,0.0252,0.265,1181.5309,0.168892,-440.314735,-440.304628,-440.303684,-440.349424,37.006,-1893.8729902291,-1905.3055767,-1916.567480723,-1759.136140276 -gdb_103154,CCC1(O)C(C)OC1=N,2.01468,1.52404,1.17656,1.6189,76.16,-0.2643,0.0204,0.2847,1178.5905,0.168797,-440.293874,-440.283901,-440.282957,-440.328485,36.606,-1880.7825249801,-1892.299197657,-1903.56110168,-1745.996729325 -gdb_103155,CCC1(O)C(C)OC1=O,2.01829,1.52519,1.18471,3.3114,71.11,-0.2579,0.0039,0.2618,1159.3306,0.15679,-460.196542,-460.186721,-460.185776,-460.231066,35.573,-1831.9767574871,-1842.700258788,-1853.368539297,-1703.873932682 -gdb_103156,CCC1(O)C(O)CC1=O,1.91998,1.58617,1.17733,2.4361,71.73,-0.244,-0.0323,0.2117,1148.6068,0.155653,-460.165581,-460.155493,-460.154549,-460.200368,36.739,-1812.5484513381,-1823.1044077361,-1833.773315754,-1684.6106614001 -gdb_103157,CN1CC(=O)C1(C)CO,2.23348,1.47824,1.13439,2.9787,75.73,-0.227,-0.0307,0.1963,1167.6046,0.16835,-440.273155,-440.263308,-440.262364,-440.307457,36.299,-1867.781166009,-1879.37690482,-1890.638808843,-1732.801470073 -gdb_103158,CNC1(C)C(C)OC1=N,1.94716,1.5639,1.24724,2.772,80.26,-0.2257,0.0306,0.2563,1171.0734,0.181231,-420.403329,-420.393304,-420.39236,-420.437863,37.054,-1937.19558408,-1949.5681790331,-1961.423079061,-1795.623906099 -gdb_103159,CNC1(C)C(C)OC1=O,1.9592,1.56489,1.25947,4.3735,75.13,-0.2328,0.0134,0.2461,1150.0174,0.169242,-440.307399,-440.297491,-440.296547,-440.341917,36.041,-1889.269584205,-1900.827044967,-1912.08894899,-1754.4254302131 -gdb_103160,COC1(C)C(C)CC1=O,1.94371,1.55772,1.27643,2.041,79.16,-0.2228,-0.0242,0.1986,1162.0384,0.179161,-424.229853,-424.219616,-424.218672,-424.26482,37.395,-1989.2129426351,-2001.4531331891,-2013.308033217,-1848.2731662171 -gdb_103161,COC1(C)C(C)NC1=O,1.91599,1.63027,1.26413,2.6847,76.21,-0.2289,0.0301,0.259,1140.8458,0.168472,-440.304038,-440.293865,-440.292921,-440.338879,36.718,-1887.1605264561,-1898.5516973331,-1909.813601356,-1752.5190578711 -gdb_103162,COC1(C)C(C)OC1=N,1.94475,1.6229,1.2719,1.7386,76.72,-0.2503,0.022,0.2723,1139.2846,0.168497,-440.283071,-440.273113,-440.272169,-440.317669,36.183,-1874.0035452531,-1885.5296305651,-1896.791534588,-1739.2095919811 -gdb_103163,COC1(C)C(C)OC1=O,1.9513,1.62429,1.27999,3.373,71.62,-0.2492,0.0046,0.2538,1120.0538,0.156472,-460.186321,-460.176471,-460.175527,-460.220933,35.189,-1825.5629879981,-1836.2682915381,-1846.937199556,-1697.515383985 -gdb_103164,COC1(C)C(O)CC1=O,1.89036,1.65128,1.26133,1.3011,71.95,-0.2339,-0.0346,0.1993,1115.3419,0.155689,-460.156148,-460.1462,-460.145256,-460.190923,36.048,-1806.6291589411,-1817.2729665991,-1827.9418746171,-1678.6838388951 -gdb_103165,OCC1(O)C(O)CC1=O,2.02721,1.58797,1.19129,2.9921,64.7,-0.2329,-0.036,0.1969,1090.1586,0.13303,-496.089809,-496.080398,-496.079454,-496.124161,34.551,-1628.6676065411,-1637.870653535,-1647.353569543,-1513.571788288 -gdb_103166,CC1(CO)C(O)CC1O,1.99357,1.42523,1.0828,1.3987,73.67,-0.2504,0.0515,0.3019,1213.5461,0.180352,-461.342068,-461.331809,-461.330864,-461.376802,38.479,-1922.9530123071,-1935.1787701541,-1947.0330426731,-1781.6110026201 -gdb_103167,CC1CC(C)C1(C)CO,1.92021,1.41813,1.06093,1.3966,88.71,-0.2607,0.0718,0.3325,1316.8219,0.227157,-389.488891,-389.478101,-389.477157,-389.523874,41.017,-2287.7522319121,-2303.2002484741,-2317.427132522,-2120.336595766 -gdb_103168,CC1CC(C)C1(O)CO,1.97901,1.47964,1.07808,2.2849,81.89,-0.2455,0.0586,0.3041,1262.1018,0.203726,-425.422646,-425.412152,-425.411208,-425.457562,39.582,-2109.8496653581,-2123.7056915871,-2136.746583625,-1955.5069242091 -gdb_103169,CC1CC(O)C1(C)CO,2.00978,1.42246,1.08527,2.6349,81.39,-0.2441,0.0646,0.3087,1256.7068,0.203817,-425.416743,-425.406248,-425.405304,-425.451552,39.637,-2106.1454797311,-2120.000878451,-2133.041770489,-1951.735595119 -gdb_103170,CC1CC(O)C1(O)CO,2.05493,1.47897,1.10488,0.9724,74.16,-0.2519,0.0533,0.3052,1202.7811,0.181313,-461.352713,-461.342971,-461.342026,-461.387004,37.205,-1929.6328456121,-1942.183025612,-1954.037298131,-1788.012849438 -gdb_103171,CC1OC(C)C1(C)CO,2.00111,1.39593,1.10652,2.2973,81.65,-0.2372,0.0675,0.3047,1263.6193,0.202976,-425.417096,-425.406378,-425.405434,-425.453037,39.493,-2106.3669904081,-2120.0824546211,-2133.123346659,-1952.6674459841 -gdb_103172,CC1OC(C)C1(O)CO,2.1135,1.40909,1.14183,3.3075,74.79,-0.2409,0.0523,0.2932,1206.3288,0.179795,-461.349949,-461.33969,-461.338746,-461.38518,37.877,-1927.8984107361,-1940.1241685831,-1951.979068611,-1786.8682730221 -gdb_103173,CCC1(C)C(C)CC1C,1.86746,1.33776,1.21024,0.031,95.02,-0.2692,0.0747,0.3439,1326.3449,0.250792,-353.561018,-353.550124,-353.54918,-353.595914,42.198,-2469.345806404,-2486.5062950271,-2501.919171085,-2288.760638875 -gdb_103174,CCC1(C)C(C)CC1O,1.83412,1.43898,1.13943,1.4528,88.13,-0.2476,0.0673,0.3148,1294.3659,0.227322,-389.49154,-389.480898,-389.479954,-389.526144,41.038,-2289.4145032531,-2304.9553911471,-2319.182275195,-2121.7610411961 -gdb_103175,CCC1(C)C(C)OC1C,1.82839,1.43705,1.16257,1.5821,88.61,-0.2368,0.0781,0.3149,1296.8261,0.22679,-389.492685,-389.481951,-389.481007,-389.527766,40.669,-2290.1330010581,-2305.6161581241,-2319.843042172,-2122.7788607941 -gdb_103176,CCC1(C)C(O)CC1O,1.84031,1.45945,1.15389,1.2427,80.67,-0.2483,0.0574,0.3057,1241.1646,0.203923,-425.417054,-425.406689,-425.405745,-425.45142,39.785,-2106.3406350301,-2120.27760992,-2133.3185019581,-1951.652763931 -gdb_103177,CCC1(O)C(C)CC1C,1.81419,1.46809,1.11483,1.286,88.61,-0.2468,0.0719,0.3187,1308.0419,0.226834,-389.494787,-389.484004,-389.48306,-389.529618,41.311,-2291.452024976,-2306.9044341011,-2321.131318149,-2123.941007462 -gdb_103178,CCC1(O)C(C)CC1O,1.87867,1.47056,1.13759,1.5471,81.04,-0.236,0.0626,0.2985,1250.5391,0.20354,-425.422325,-425.411882,-425.410938,-425.456817,39.97,-2109.6482349691,-2123.536264157,-2136.577156195,-1955.039430004 -gdb_103179,CCC1(O)C(C)OC1C,1.86987,1.46559,1.15838,2.2696,81.64,-0.2387,0.0636,0.3023,1254.6801,0.202842,-425.4221,-425.411491,-425.410547,-425.457187,39.7,-2109.5070454441,-2123.2909081381,-2136.331800176,-1955.271608334 -gdb_103180,CCC1(O)C(O)CC1O,1.9102,1.50968,1.16923,2.2563,74.55,-0.2491,0.0668,0.3159,1188.6737,0.179648,-461.346118,-461.335699,-461.334755,-461.38074,39.028,-1925.4944237571,-1937.6197801641,-1949.474680192,-1784.082133062 -gdb_103181,CN1CC(O)C1(C)CO,2.09748,1.43158,1.13997,2.5497,78.32,-0.2147,0.0678,0.2825,1204.4077,0.192085,-441.451746,-441.441338,-441.440393,-441.486781,38.651,-1979.5060059141,-1992.526817664,-2004.974086188,-1831.615312303 -gdb_103182,COC1(C)C(C)CC1C,1.88965,1.44396,1.29815,1.0408,88.58,-0.2377,0.0747,0.3124,1242.5385,0.226547,-389.482712,-389.471914,-389.47097,-389.517755,40.747,-2283.874853801,-2299.3178502911,-2313.544734339,-2116.496868195 -gdb_103183,COC1(C)C(C)CC1O,1.8679,1.56245,1.22225,1.1404,81.56,-0.2339,0.0729,0.3068,1208.842,0.203486,-425.412141,-425.401757,-425.400813,-425.446794,39.27,-2103.2576833131,-2117.1827355321,-2130.22362757,-1948.749907297 -gdb_103184,COC1(C)C(C)OC1C,1.90751,1.49854,1.28096,2.2376,81.91,-0.2414,0.076,0.3174,1205.2704,0.202581,-425.412505,-425.401896,-425.400952,-425.447848,39.172,-2103.4860965891,-2117.2699592831,-2130.310851321,-1949.4113017831 -gdb_103185,COC1(C)C(O)CC1O,2.07765,1.4969,1.39951,2.0354,74.64,-0.2346,0.0659,0.3006,1111.3843,0.179873,-461.33293,-461.322929,-461.321985,-461.367006,37.884,-1917.2188350651,-1929.606490234,-1941.461390262,-1775.463924456 -gdb_103186,OCC1(O)C(O)CC1O,2.03305,1.53141,1.19822,3.7498,67.17,-0.2469,0.0563,0.3032,1118.0895,0.15746,-497.276363,-497.266745,-497.265801,-497.310179,36.532,-1745.3893006131,-1756.239558732,-1766.90846675,-1616.586175764 -gdb_103187,CC1(CO)C2C3C1CN23,2.92908,1.52842,1.27952,1.5752,77.32,-0.2344,0.0645,0.2988,1053.1096,0.171092,-403.070088,-403.061814,-403.06087,-403.102739,32.572,-1877.0306486691,-1889.6140866461,-1900.875990669,-1741.270959046 -gdb_103188,CC1(CO)C2C3CC1C23,3.12809,1.37279,1.28272,1.4847,81.33,-0.2444,0.0758,0.3202,1093.3011,0.182694,-387.03346,-387.025045,-387.024101,-387.065989,33.58,-2002.650420361,-2016.034559822,-2027.88945985,-1860.436800673 -gdb_103189,CC1(CO)C2C3CC1N23,3.17838,1.38647,1.29232,1.2202,77.39,-0.2387,0.0702,0.3089,1071.3806,0.171377,-403.083727,-403.075415,-403.074471,-403.116224,32.583,-1885.5892439201,-1898.1488365551,-1909.410740578,-1749.732917911 -gdb_103190,CC1(CO)C2C3CN1C23,3.10082,1.45671,1.37082,2.9026,77.65,-0.2365,0.0799,0.3164,1036.238,0.171624,-403.067825,-403.059868,-403.058924,-403.099898,32.127,-1875.6105958021,-1888.392954132,-1899.654858155,-1739.488205977 -gdb_103191,CC1(CO)C2C3OC1C23,3.17899,1.41499,1.3112,2.9785,73.64,-0.2281,0.0701,0.2982,1042.1254,0.15827,-422.948541,-422.940329,-422.939385,-422.980963,32.245,-1813.029750741,-1824.7635415321,-1835.43244955,-1683.86392569 -gdb_103192,CC1(CO)C2CC3C2N13,3.2062,1.46951,1.30388,2.75,77.36,-0.245,0.0858,0.3307,1046.9851,0.171602,-403.079179,-403.07121,-403.070265,-403.111212,32.146,-1882.7353329881,-1895.51016121,-1906.771437724,-1746.5878428031 -gdb_103193,CCC1(C)C2C3C1CN23,3.18351,1.34578,1.24926,1.8369,84.35,-0.2339,0.0795,0.3133,1135.6468,0.194535,-367.147902,-367.139432,-367.138487,-367.180482,33.923,-2062.192866844,-2076.4310460541,-2088.878314578,-1913.2736859821 -gdb_103194,CCC1(C)C2C3CC1C23,2.73631,1.52965,1.25848,0.2298,87.94,-0.243,0.084,0.327,1128.0631,0.206223,-351.11071,-351.102134,-351.10119,-351.143431,34.768,-2187.45872346,-2202.5195669691,-2215.560459007,-2032.2506474001 -gdb_103195,CCC1(C)C2C3CC1N23,2.8027,1.52663,1.25742,1.7487,83.95,-0.2376,0.0741,0.3116,1110.7652,0.194792,-367.160897,-367.152385,-367.151441,-367.193715,33.815,-2070.347346299,-2084.5591701311,-2097.007066164,-1921.5775125791 -gdb_103196,CCC1(C)C2C3OC1C23,2.86085,1.5421,1.27201,1.6384,80.4,-0.2271,0.0752,0.3023,1086.609,0.181761,-387.026005,-387.017557,-387.016613,-387.058896,33.484,-1997.9723407661,-2011.3357724301,-2023.190672458,-1855.9858793361 -gdb_103197,CCC1(C)C2CC3C2N13,2.86192,1.48551,1.31635,1.5221,84.65,-0.2329,0.0872,0.3201,1102.2924,0.194432,-367.152551,-367.144056,-367.143112,-367.185351,33.975,-2065.1101561851,-2079.3326476701,-2091.780543703,-1916.3290273031 -gdb_103198,CCC1(O)C2C3C1CN23,3.35975,1.35827,1.27365,3.1686,77.48,-0.2341,0.0629,0.297,1088.1862,0.170853,-403.08093,-403.072701,-403.071757,-403.11332,32.742,-1883.8341012471,-1896.445777129,-1907.707681152,-1747.910631775 -gdb_103199,CCC1(O)C2C3CC1C23,2.9263,1.49578,1.26146,1.2015,80.89,-0.2409,0.0693,0.3102,1092.4169,0.182456,-387.038294,-387.029919,-387.028975,-387.070894,33.69,-2005.6837988671,-2019.093038688,-2030.947938716,-1863.514732318 -gdb_103200,CCC1(O)C2C3CC1N23,2.99663,1.49689,1.26245,2.7875,77,-0.239,0.0617,0.3007,1074.2418,0.170837,-403.086056,-403.07771,-403.076765,-403.118754,32.81,-1887.0507123811,-1899.5889697101,-1910.850246224,-1751.3205156811 -gdb_103201,CCC1(O)C2C3OC1C23,3.05123,1.51475,1.27735,0.5251,73.36,-0.2271,0.0667,0.2939,1049.38,0.158215,-422.952525,-422.944394,-422.94345,-422.984948,32.26,-1815.5297465971,-1827.314365617,-1837.983273635,-1686.364549055 -gdb_103202,COC1(C)C2C3C1CN23,3.27648,1.43369,1.31616,2.2748,77.72,-0.2338,0.0837,0.3175,1061.2064,0.170406,-403.06329,-403.055016,-403.054071,-403.095751,32.436,-1872.7648424871,-1885.3482804641,-1896.609556978,-1736.885926154 -gdb_103203,COC1(C)C2C3CC1C23,2.87922,1.61647,1.32759,1.1179,81.33,-0.2367,0.0853,0.322,1054.9324,0.182092,-387.033002,-387.024579,-387.023635,-387.06565,33.289,-2002.3630212391,-2015.7421406281,-2027.597040656,-1860.2240751221 -gdb_103204,COC1(C)C2C3CC1N23,2.95742,1.60744,1.32437,1.5661,77.5,-0.2429,0.0714,0.3144,1039.2133,0.170641,-403.081688,-403.073338,-403.072394,-403.114448,32.327,-1884.3097530691,-1896.845500362,-1908.107404385,-1748.618461927 -gdb_103205,COC1(C)C2C3OC1C23,2.82356,1.7312,1.37648,1.8924,73.68,-0.2305,0.077,0.3075,997.6358,0.157644,-422.943702,-422.935439,-422.934494,-422.976361,31.949,-1809.99323469,-1821.6950225221,-1832.363303031,-1680.9761292721 -gdb_103206,OCC1(O)C2C3C1CN23,3.50316,1.37838,1.29376,3.7294,70.6,-0.2352,0.0548,0.29,1026.8051,0.148029,-439.005957,-438.998211,-438.997267,-439.037892,30.901,-1700.4546361411,-1711.5916658731,-1721.667577886,-1577.360588174 -gdb_103207,OCC1(O)C2C3CC1C23,3.13798,1.47031,1.26677,1.9752,74.14,-0.2375,0.0603,0.2978,1043.8751,0.159529,-422.962112,-422.954191,-422.953247,-422.994227,31.962,-1821.54567538,-1833.46207129,-1844.130979308,-1692.1872050661 -gdb_103208,OCC1(O)C2C3CC1N23,3.20837,1.47466,1.26902,3.9663,70.32,-0.2366,0.0519,0.2886,1024.9349,0.148037,-439.009331,-439.001499,-439.000555,-439.041457,31.003,-1702.571851507,-1713.6549154651,-1723.730827478,-1579.597657759 -gdb_103209,OCC1(O)C2C3OC1C23,3.23219,1.51192,1.29229,1.4957,66.4,-0.2241,0.0582,0.2823,994.4867,0.135182,-458.877012,-458.869255,-458.86831,-458.90904,30.624,-1631.8114266311,-1642.0530010201,-1651.535289519,-1515.513301134 -gdb_103210,CC1(CO)C2C3CC2C13,3.46221,1.28576,1.12254,1.2979,82.83,-0.2618,0.0736,0.3353,1162.4024,0.182277,-387.008097,-386.999686,-386.998742,-387.040777,33.327,-1986.7349095941,-2000.121559091,-2011.976459119,-1844.616043765 -gdb_103211,CC1(CO)C2C3CC2N13,3.3497,1.38761,1.20034,2.6099,78.9,-0.237,0.0735,0.3105,1097.3265,0.171,-403.04489,-403.036809,-403.035865,-403.077184,32.264,-1861.2186768871,-1873.923224101,-1885.185128124,-1725.234966551 -gdb_103212,CC1(CO)C2C3CN2C13,3.45182,1.31475,1.1365,1.9453,78.97,-0.2302,0.0671,0.2973,1133.8475,0.170683,-403.040926,-403.032623,-403.031679,-403.073521,32.593,-1858.7312312111,-1871.296471427,-1882.55837545,-1722.9364010841 -gdb_103213,CC1(CO)C2C3OC2C13,3.53737,1.2814,1.12273,2.6117,74.42,-0.229,0.0646,0.2936,1120.6191,0.157727,-422.920404,-422.91216,-422.911216,-422.953011,32.195,-1795.3735300081,-1807.087240511,-1817.7561485291,-1666.323794122 -gdb_103214,CCC1(C)C2C3CC2C13,3.33371,1.27808,1.10988,0.1001,89.72,-0.2783,0.0853,0.3636,1220.5105,0.20566,-351.086202,-351.077548,-351.076603,-351.119173,34.636,-2172.0797328881,-2187.0916306951,-2200.131895224,-2017.028534078 -gdb_103215,CCC1(C)C2C3CC2N13,3.31881,1.34736,1.16693,1.5104,86.26,-0.2238,0.0816,0.3054,1166.8256,0.193942,-367.121005,-367.112445,-367.1115,-367.153954,33.954,-2045.3147572711,-2059.4964606711,-2071.943729195,-1896.6271272301 -gdb_103216,CCC1(C)C2C3CN2C13,3.39889,1.29903,1.12675,1.6357,86.28,-0.2263,0.0806,0.307,1190.6763,0.193931,-367.118627,-367.110072,-367.109127,-367.151524,33.876,-2043.8225408691,-2058.0073818141,-2070.454650338,-1895.1022803601 -gdb_103217,CCC1(C)C2C3OC2C13,3.41395,1.2709,1.10821,2.0909,81.21,-0.2279,0.0697,0.2976,1179.9547,0.181151,-386.998484,-386.990001,-386.989057,-387.031344,33.506,-1980.7026655771,-1994.0441344261,-2005.899034454,-1838.6967513681 -gdb_103218,CCC1(O)C2C3CC2C13,3.61328,1.26301,1.12046,1.3892,82.55,-0.2517,0.0701,0.3218,1178.958,0.181978,-387.017035,-387.008616,-387.007672,-387.049763,33.494,-1992.3435850361,-2005.725214461,-2017.580114489,-1850.254839639 -gdb_103219,CCC1(O)C2C3CN2C13,3.70251,1.28572,1.14352,2.0056,78.85,-0.2395,0.0759,0.3154,1145.4104,0.170809,-403.051663,-403.043572,-403.042628,-403.084106,32.234,-1865.4687953441,-1878.167067468,-1889.428971491,-1729.5785838491 -gdb_103220,CCC1(O)C2C3OC2C13,3.70123,1.25585,1.11838,2.7192,74.15,-0.2285,0.061,0.2895,1138.7825,0.157475,-422.928435,-422.920195,-422.919251,-422.961084,32.343,-1800.413054787,-1812.129275326,-1822.798183344,-1671.3896742791 -gdb_103221,COC1(C)C2C3CC2C13,3.42642,1.37308,1.17405,1.0429,82.88,-0.2437,0.0886,0.3323,1136.3893,0.181617,-387.00648,-386.998031,-386.997087,-387.03928,33.088,-1985.7202275411,-1999.0830316961,-2010.937931724,-1843.676662792 -gdb_103222,COC1(C)C2C3CN2C13,3.50701,1.39134,1.18933,1.3709,79.45,-0.2319,0.0768,0.3087,1109.0795,0.169835,-403.036833,-403.028463,-403.027519,-403.069662,32.35,-1856.1628368741,-1868.6860339871,-1879.94793801,-1720.5148438531 -gdb_103223,COC1(C)C2C3OC2C13,3.5271,1.36041,1.17032,2.3731,74.5,-0.2297,0.073,0.3028,1098.01,0.157076,-422.917802,-422.909508,-422.908564,-422.950591,31.968,-1793.7407515901,-1805.4230866431,-1816.091994661,-1664.805222342 -gdb_103224,OCC1(O)C2C3CC2C13,3.87836,1.2553,1.12627,2.2469,75.64,-0.2465,0.0609,0.3074,1124.3154,0.159178,-422.940734,-422.932825,-422.931881,-422.972869,31.691,-1808.1307879781,-1820.054713996,-1830.723622014,-1678.784867844 -gdb_103225,OCC1(O)C2C3CN2C13,3.93445,1.27832,1.14255,3.9358,72.28,-0.2256,0.0548,0.2804,1095.8329,0.147255,-438.967207,-438.95938,-438.958436,-438.999303,30.985,-1676.138662391,-1687.224863894,-1697.300775907,-1553.145643373 -gdb_103226,OCC1(O)C2C3OC2C13,3.97605,1.24881,1.12543,3.5623,67.34,-0.2278,0.0537,0.2814,1083.266,0.13465,-458.852045,-458.844304,-458.84336,-458.884125,30.551,-1616.1444094281,-1626.3960239611,-1635.8789399691,-1499.878914399 -gdb_103227,CC1(CO)C2C3CC3C12,3.64373,1.16983,1.07463,1.4163,82,-0.204,0.0672,0.2712,1207.1193,0.181999,-386.999429,-386.990648,-386.989703,-387.032505,34.647,-1981.2956615821,-1994.450132749,-2006.304405268,-1839.425289317 -gdb_103228,CC1(CO)C2C3CC3N12,3.6392,1.22605,1.12758,2.2858,78.29,-0.2226,0.0563,0.2789,1153.8014,0.17078,-403.044341,-403.035928,-403.034984,-403.07709,33.35,-1860.874174446,-1873.3703886721,-1884.632292695,-1725.175980705 -gdb_103229,CC1(CO)C2C3CN3C12,3.62828,1.19585,1.10217,2.6018,78.78,-0.218,0.0573,0.2753,1170.7179,0.170278,-403.037806,-403.029154,-403.02821,-403.070858,33.676,-1856.7734031311,-1869.119642706,-1880.381546729,-1721.265344617 -gdb_103230,CC1(CO)C2C3NC3C12,3.63118,1.19894,1.09953,2.0888,78.3,-0.2074,0.0634,0.2707,1168.1703,0.170226,-403.041739,-403.033082,-403.032138,-403.074803,33.857,-1859.2413960281,-1871.584498058,-1882.846402081,-1723.740867622 -gdb_103231,CC1(CO)C2C3OC3C12,3.67743,1.21152,1.113,1.1183,74.11,-0.2319,0.0493,0.2813,1139.8652,0.157494,-422.928181,-422.919616,-422.918672,-422.961215,33.095,-1800.2536675011,-1811.7659476151,-1822.434855633,-1671.471877958 -gdb_103232,CCC1(C)C2C3CC3C12,2.43222,1.56023,1.1732,0.2655,88.64,-0.2025,0.0776,0.2801,1174.1415,0.205491,-351.077594,-351.068702,-351.067758,-351.11055,35.913,-2166.678135416,-2181.5406860811,-2194.581578119,-2011.617523971 -gdb_103233,CCC1(C)C2C3CC3N12,2.46685,1.63459,1.21232,1.3382,85.35,-0.2126,0.0645,0.2771,1131.3512,0.193676,-367.118046,-367.10926,-367.108315,-367.150868,35.142,-2043.4579581401,-2057.4978445061,-2069.94511303,-1894.6906344561 -gdb_103234,CCC1(C)C2C3CN3C12,2.44654,1.59234,1.19032,1.6685,85.21,-0.2153,0.0644,0.2797,1144.0274,0.193877,-367.115169,-367.106414,-367.10547,-367.148068,34.955,-2041.652614747,-2055.7119538921,-2068.159849925,-1892.9336092561 -gdb_103235,CCC1(C)C2C3NC3C12,2.46316,1.61411,1.2073,1.7885,85.36,-0.2027,0.0703,0.273,1134.6896,0.193664,-367.120698,-367.111884,-367.110939,-367.153769,35.193,-2045.1221120081,-2059.1444281221,-2071.591696646,-1896.5110380651 -gdb_103236,CCC1(C)C2C3OC3C12,2.47089,1.6555,1.23069,1.7754,81.15,-0.2263,0.0558,0.2822,1103.9243,0.180973,-387.007378,-386.998658,-386.997714,-387.04048,34.401,-1986.2837306231,-1999.4764798391,-2011.331379867,-1844.4296735921 -gdb_103237,CCC1(O)C2C3CC3C12,2.59627,1.49615,1.16659,1.2437,81.68,-0.2056,0.0698,0.2754,1142.2959,0.181254,-387.004141,-386.99532,-386.994376,-387.037613,34.973,-1984.2524839901,-1997.381854797,-2009.236754825,-1842.630605289 -gdb_103238,CCC1(O)C2C3CN3C12,2.60994,1.53266,1.18135,1.5341,78.21,-0.2207,0.0587,0.2794,1111.8174,0.169726,-403.042087,-403.033453,-403.032509,-403.075087,33.991,-1859.45976916,-1871.817303897,-1883.07920792,-1723.919080178 -gdb_103239,CCC1(O)C2C3NC3C12,2.75125,1.46553,1.16585,1.9889,78.52,-0.206,0.0647,0.2707,1125.3954,0.169683,-403.047115,-403.038446,-403.037502,-403.080292,34.259,-1862.6148844121,-1874.9504563341,-1886.212360357,-1727.185264523 -gdb_103240,CCC1(O)C2C3OC3C12,2.77337,1.48798,1.18153,1.3678,74.37,-0.2281,0.0512,0.2793,1097.8986,0.156996,-422.933283,-422.924738,-422.923794,-422.966291,33.485,-1803.4552184191,-1814.980048713,-1825.648956731,-1674.657113642 -gdb_103241,COC1(C)C2C3CC3C12,2.69459,1.60117,1.23434,1.2108,81.75,-0.2028,0.072,0.2748,1100.0359,0.181073,-387.001677,-386.992835,-386.99189,-387.034856,34.518,-1982.706301814,-1995.8224949321,-2007.676767451,-1840.9005629761 -gdb_103242,COC1(C)C2C3CN3C12,2.75738,1.60841,1.23936,1.4392,78.53,-0.2198,0.0591,0.2789,1077.1762,0.169415,-403.039275,-403.030555,-403.029611,-403.072419,33.577,-1857.695213852,-1869.998782815,-1881.260686838,-1722.2448861661 -gdb_103243,COC1(C)C2C3NC3C12,2.64627,1.69061,1.27394,2.2858,78.63,-0.1982,0.065,0.2632,1059.8901,0.169258,-403.036109,-403.02744,-403.026495,-403.068942,33.787,-1855.7085203581,-1868.04409228,-1879.305368794,-1720.0630373731 -gdb_103244,COC1(C)C2C3OC3C12,2.66838,1.72447,1.29658,2.3912,74.49,-0.219,0.0514,0.2704,1031.6438,0.156482,-422.922569,-422.913974,-422.91303,-422.955432,33.034,-1796.7320869931,-1808.225541837,-1818.894449855,-1667.8429934111 -gdb_103245,OCC1(O)C2C3CC3C12,2.45245,1.66158,1.21428,2.2623,74.14,-0.2127,0.0685,0.2811,1063.3062,0.158152,-422.924321,-422.915813,-422.914869,-422.957185,33.597,-1797.8314827611,-1809.379530888,-1820.048438906,-1668.943016688 -gdb_103246,OCC1(O)C2C3CN3C12,2.59161,1.62401,1.22234,2.6169,71.39,-0.2221,0.0565,0.2787,1042.6951,0.146831,-438.963254,-438.955068,-438.954124,-438.995925,32.222,-1673.6581193141,-1684.519045086,-1694.594957099,-1551.025917971 -gdb_103247,OCC1(O)C2C3NC3C12,3.227,1.36551,1.12234,2.0989,71.01,-0.2105,0.0629,0.2734,1096.3347,0.146982,-438.971098,-438.962972,-438.962028,-439.003907,32.249,-1678.5802999101,-1689.478876222,-1699.554788235,-1556.0346948091 -gdb_103248,OCC1(O)C2C3OC3C12,3.08064,1.41909,1.16868,1.9758,67.24,-0.2313,0.0489,0.2801,1057.6005,0.134536,-458.859001,-458.851116,-458.850172,-458.891211,31.398,-1620.5093620321,-1630.670615269,-1640.153531277,-1504.325443173 -gdb_103249,CC1(CO)C2CC(=O)C12,3.18151,1.10359,1.05407,4.5905,76.82,-0.2366,-0.008,0.2286,1222.5375,0.157657,-423.011437,-423.002405,-423.001461,-423.045076,34.008,-1852.4975568051,-1863.716790216,-1874.385698234,-1724.095410207 -gdb_103250,CC1(CO)C2CC(=O)N12,3.0459,1.21629,1.13872,3.646,72.36,-0.2512,-0.015,0.2362,1144.3316,0.146507,-439.065482,-439.056815,-439.055871,-439.098707,32.762,-1737.8071093661,-1748.366203309,-1758.442115322,-1615.522548009 -gdb_103251,CC1(CO)C2N1CC2=O,3.86318,1.05804,1.03547,1.0949,73.17,-0.247,-0.03,0.217,1204.6009,0.146365,-439.050972,-439.042279,-439.041335,-439.084316,32.797,-1728.701953776,-1739.244732485,-1749.320644498,-1606.49206599 -gdb_103252,CC1(CO)C2NC(=O)C12,3.9229,1.03997,1.00091,3.1102,72.55,-0.2455,0.0054,0.2509,1223.5577,0.146809,-439.071049,-439.0622,-439.061256,-439.104504,33.182,-1741.3004519691,-1751.745339274,-1761.821251287,-1619.160217682 -gdb_103253,CC1(CO)C2OC(=N)C12,4.04987,1.03607,1.00654,2.0904,74.04,-0.2592,0.0145,0.2737,1228.972,0.146253,-439.048391,-439.039499,-439.038554,-439.081976,33.177,-1727.0823530471,-1737.500257465,-1747.575541969,-1605.02369493 -gdb_103254,CC1(CO)C2OC(=O)C12,4.09292,1.03364,1.00257,3.7553,68.66,-0.2758,-0.0033,0.2726,1208.8062,0.134256,-458.95193,-458.94322,-458.942276,-458.985397,32.14,-1678.8231458931,-1688.4667042051,-1697.9496202131,-1563.428005847 -gdb_103255,CCC1(C)C2CC(=O)C12,2.37369,1.38881,1.11793,3.3157,83.34,-0.2367,-0.0084,0.2283,1203.8866,0.181129,-387.090443,-387.081196,-387.080252,-387.124549,35.275,-2038.4077657081,-2051.2698176811,-2063.124717709,-1897.1837277131 -gdb_103256,CCC1(C)C2CC(=O)N12,2.32054,1.57448,1.19573,3.8037,79.05,-0.2421,-0.0082,0.2339,1128.5129,0.169392,-403.141477,-403.132337,-403.131393,-403.175195,34.532,-1921.8278886701,-1933.8679038531,-1945.129807876,-1786.7377511501 -gdb_103257,CCC1(C)C2N1CC2=O,2.48261,1.36555,1.11767,2.553,80.13,-0.2391,-0.0233,0.2159,1188.0438,0.169344,-403.126845,-403.117748,-403.116804,-403.160756,34.477,-1912.646176982,-1924.7131750521,-1935.975079075,-1777.6771486991 -gdb_103258,CCC1(C)C2NC(=O)C12,2.62234,1.30186,1.11375,3.9166,79.41,-0.2411,0.0088,0.25,1194.6233,0.170117,-403.150557,-403.141466,-403.140522,-403.1844,34.495,-1927.52567039,-1939.596433514,-1950.858337537,-1792.513971495 -gdb_103259,CCC1(C)C2OC(=N)C12,2.70405,1.30622,1.10767,2.8372,81.04,-0.2542,0.0185,0.2727,1199.2922,0.169726,-403.127892,-403.118818,-403.117874,-403.161738,34.425,-1913.303178905,-1925.384609682,-1936.646513705,-1778.2933625371 -gdb_103260,CCC1(C)C2OC(=O)C12,2.74193,1.29699,1.10126,4.3523,75.62,-0.2724,0.0008,0.2731,1182.2874,0.157645,-423.031782,-423.022835,-423.02189,-423.065688,33.441,-1865.2642274101,-1876.5367990861,-1887.205079595,-1737.0296257151 -gdb_103261,CCC1(O)C2CC(=O)C12,2.50582,1.349,1.10763,2.4746,76.45,-0.2377,-0.0111,0.2265,1170.8874,0.157289,-423.016182,-423.007231,-423.006286,-423.049812,34.214,-1855.4750870101,-1866.74514865,-1877.413429159,-1727.067292831 -gdb_103262,CCC1(O)C2NC(=O)C12,2.78624,1.26805,1.10884,4.3889,72.3,-0.2401,0.0068,0.2469,1160.1454,0.146283,-439.074814,-439.065984,-439.06504,-439.108276,33.429,-1743.663023354,-1754.11983333,-1764.195745343,-1621.52718163 -gdb_103263,CCC1(O)C2OC(=N)C12,2.90784,1.2593,1.09858,3.1388,73.8,-0.2504,0.0157,0.2661,1168.8609,0.145855,-439.051372,-439.042563,-439.041618,-439.084869,33.353,-1728.9529573761,-1739.422945041,-1749.4982295451,-1606.839078467 -gdb_103264,CCC1(O)C2OC(=O)C12,2.93716,1.25752,1.09568,4.1761,68.53,-0.2663,-0.0022,0.2641,1148.9787,0.133772,-458.95538,-458.946711,-458.945767,-458.988824,32.36,-1680.9880519431,-1690.657338124,-1700.140254132,-1565.5784791901 -gdb_103265,COC1(C)C2CC(=O)C12,2.53866,1.46873,1.20268,3.1738,76.43,-0.2369,-0.0077,0.2292,1113.8239,0.15699,-423.009691,-423.000642,-422.999698,-423.043405,33.775,-1851.401926091,-1862.6104918491,-1873.279399867,-1723.0468426681 -gdb_103266,COC1(C)C2NC(=O)C12,2.74135,1.40316,1.20361,4.7842,72.75,-0.2408,0.0092,0.25,1102.5208,0.146101,-439.066026,-439.057229,-439.056285,-439.099336,32.852,-1738.1484742621,-1748.6259920351,-1758.701904048,-1615.9172511701 -gdb_103267,COC1(C)C2OC(=N)C12,2.77898,1.42907,1.20639,3.5448,74.16,-0.2509,0.0188,0.2697,1100.4993,0.145558,-439.04181,-439.032989,-439.032045,-439.075156,32.872,-1722.9527163181,-1733.415173875,-1743.491085888,-1600.7440835501 -gdb_103268,COC1(C)C2OC(=O)C12,2.78854,1.43779,1.21007,4.8245,68.8,-0.2651,0.001,0.266,1077.7592,0.13353,-458.945986,-458.937321,-458.936376,-458.979274,31.851,-1675.0932323971,-1684.7650286141,-1694.2473171131,-1559.58576824 -gdb_103269,OCC1(O)C2CC(=O)C12,2.67463,1.32199,1.10953,1.4836,69.61,-0.2415,-0.0166,0.2249,1122.8682,0.134696,-458.940449,-458.932101,-458.931156,-458.973387,32.199,-1671.6187150641,-1681.489431634,-1690.971720133,-1555.891622757 -gdb_103270,OCC1(O)C2NC(=O)C12,2.9921,1.24931,1.11259,3.8319,65.57,-0.2373,0.0078,0.2451,1109.0881,0.123446,-474.99809,-474.989766,-474.988822,-475.030958,31.638,-1559.184789989,-1568.181386522,-1577.071306525,-1449.791146019 -gdb_103271,OCC1(O)C2OC(=N)C12,3.12507,1.2318,1.0991,2.5113,66.65,-0.2489,0.0129,0.2618,1120.0917,0.12317,-474.975376,-474.967153,-474.966208,-475.008203,31.427,-1544.9315505631,-1553.991525505,-1562.880817999,-1435.512178724 -gdb_103272,OCC1(O)C2OC(=O)C12,3.15773,1.23014,1.09577,3.1292,61.53,-0.2632,-0.0053,0.2579,1100.1992,0.111172,-494.879461,-494.87141,-494.870466,-494.9122,30.367,-1497.0149633231,-1505.2943170691,-1513.591241067,-1394.2779348251 -gdb_103273,CC1(CO)C2C(O)CN12,3.40493,1.12886,1.04704,3.2206,75.15,-0.2385,0.0527,0.2912,1217.2685,0.170344,-440.228149,-440.21898,-440.218036,-440.261736,35.029,-1839.539495955,-1851.560685868,-1862.822589891,-1704.111131084 -gdb_103274,CC1(CO)C2CC(O)C12,3.31671,1.08297,1.00417,1.8166,78.73,-0.252,0.0659,0.3179,1271.0535,0.18156,-424.18616,-424.176673,-424.175729,-424.220035,36.264,-1961.795191898,-1974.506014202,-1986.36091423,-1820.170175652 -gdb_103275,CC1CC2C1C2(C)CO,3.64798,0.96923,0.93982,1.3528,86.57,-0.2475,0.0755,0.323,1397.611,0.204735,-388.261539,-388.251731,-388.250787,-388.295653,37.567,-2145.4294256581,-2159.7165505701,-2172.757442608,-1990.8394459631 -gdb_103276,CC1CC2C1C2(O)CO,4.00668,0.97704,0.95766,2.0139,79.45,-0.2374,0.0631,0.3005,1344.2734,0.181459,-424.192281,-424.182912,-424.181968,-424.225974,36.042,-1965.6361744871,-1978.4210428531,-1990.275942881,-1823.8969516031 -gdb_103277,CC1CC2N1C2(C)CO,2.9431,1.14092,1.03413,2.4501,82.53,-0.234,0.0847,0.3187,1291.3612,0.193529,-404.308287,-404.298816,-404.297872,-404.34216,36.387,-2026.160045046,-2039.7694602381,-2052.217356271,-1877.796209649 -gdb_103278,CC1CN2C1C2(C)CO,3.64073,1.01307,0.9763,2.5946,82.42,-0.2323,0.0847,0.317,1343.298,0.193557,-404.304956,-404.295471,-404.294527,-404.338867,36.326,-2024.069812567,-2037.6704426331,-2050.118338666,-1875.729822512 -gdb_103279,CC1OC2C1C2(C)CO,3.83907,0.98758,0.94229,2.122,79.07,-0.2325,0.0672,0.2997,1350.0303,0.180498,-424.182688,-424.173046,-424.172102,-424.216851,36.199,-1959.6164806501,-1972.230039059,-1984.084939087,-1818.1721869961 -gdb_103280,CC1OC2C1C2(O)CO,4.27293,1.00044,0.96384,2.2192,71.57,-0.2412,0.0594,0.3006,1290.2284,0.157795,-460.113276,-460.10437,-460.103426,-460.146617,34.064,-1779.7265930931,-1791.024265129,-1801.693173147,-1650.8814251411 -gdb_103281,CCC1(C)C2C(O)CN12,2.18667,1.58853,1.15067,1.7695,82.27,-0.2273,0.0577,0.285,1177.9623,0.193263,-404.303298,-404.293713,-404.292769,-404.337304,36.775,-2023.0294026451,-2036.5672818111,-2049.015177844,-1874.7490259451 -gdb_103282,CCC1(C)C2CC(C)C12,2.33644,1.25525,1.09579,0.1834,93,-0.2439,0.0863,0.3302,1322.3384,0.228517,-352.33527,-352.325276,-352.324332,-352.369587,38.85,-2328.029524586,-2343.9776658211,-2358.204549869,-2160.4519911181 -gdb_103283,CCC1(C)C2CC(O)C12,2.29416,1.34057,1.15329,1.424,85.66,-0.2465,0.0718,0.3183,1237.2282,0.204966,-388.264374,-388.25469,-388.253746,-388.298294,37.569,-2147.208413673,-2161.5733497011,-2174.614241739,-1992.4966972321 -gdb_103284,CCC1(C)C2OC(C)C12,2.47678,1.28488,1.0913,1.5105,86.01,-0.2275,0.0848,0.3123,1276.6301,0.204255,-388.256348,-388.246592,-388.245648,-388.290468,37.411,-2142.1720264391,-2156.4917818191,-2169.532673857,-1987.585811798 -gdb_103285,CCC1(O)C2CC(C)C12,2.44466,1.24579,1.09916,1.2971,85.69,-0.2398,0.0709,0.3107,1278.7117,0.204533,-388.261398,-388.25164,-388.250696,-388.295442,37.852,-2145.340946889,-2159.659447251,-2172.700339289,-1990.707041564 -gdb_103286,CCC1(O)C2CC(O)C12,2.40107,1.32442,1.1506,2.3104,78.41,-0.2403,0.0637,0.3039,1197.6693,0.180947,-424.189772,-424.180283,-424.179339,-424.223615,36.587,-1964.0617544061,-1976.771321692,-1988.62622172,-1822.416657872 -gdb_103287,CCC1(O)C2OC(C)C12,2.58694,1.27746,1.09958,0.3959,78.66,-0.2242,0.0663,0.2905,1230.7889,0.180441,-424.18138,-424.171926,-424.170981,-424.21516,36.275,-1958.795698878,-1971.527228979,-1983.381501498,-1817.111069277 -gdb_103288,COC1(C)C2CC(C)C12,2.36811,1.41251,1.22001,1.1889,85.87,-0.2381,0.0887,0.3267,1201.8841,0.204332,-388.257493,-388.247749,-388.246805,-388.29137,37.306,-2142.8905242441,-2157.2178097321,-2170.25870177,-1988.151824916 -gdb_103289,COC1(C)C2CC(O)C12,2.37658,1.49137,1.26517,2.9086,78.15,-0.2461,0.0813,0.3273,1127.2579,0.181531,-424.18912,-424.179938,-424.178994,-424.222487,35.443,-1963.6526185381,-1976.5548310871,-1988.409731115,-1821.7088277201 -gdb_103290,COC1(C)C2OC(C)C12,2.41448,1.50588,1.2573,1.3755,78.72,-0.2257,0.0799,0.3056,1136.3506,0.180033,-424.17582,-424.166269,-424.165325,-424.209633,35.892,-1955.306748838,-1967.977410566,-1979.832310594,-1813.642827034 -gdb_103291,OCC1(O)C2CC(O)C12,2.2308,1.6879,1.1972,3.2231,71,-0.2417,0.0575,0.2992,1075.9266,0.158712,-460.117124,-460.108365,-460.107421,-460.150133,34.31,-1782.1412477251,-1793.531163584,-1804.200071602,-1653.087746785 -gdb_103292,CC1(CO)C2CC1(C)O2,2.48724,1.3135,1.29471,1.5619,78.48,-0.2335,0.0678,0.3013,1147.8587,0.180363,-424.159149,-424.149672,-424.148728,-424.192879,36.384,-1944.8455462991,-1957.562643693,-1969.417543721,-1803.129541248 -gdb_103293,CC1(CO)C2CC1(O)C2,2.28478,1.53737,1.38601,2.8945,78.29,-0.2511,0.0657,0.3167,1079.3111,0.182337,-424.167174,-424.158226,-424.157282,-424.200178,35.573,-1949.8813060241,-1962.9303556791,-1974.785255707,-1807.709729439 -gdb_103294,CC1(CO)N2CC1(O)C2,2.51227,1.38257,1.32894,3.0942,75.02,-0.251,0.0596,0.3107,1093.6651,0.170581,-440.19443,-440.18545,-440.184506,-440.227749,34.868,-1818.3805199841,-1830.520309098,-1841.782213121,-1682.7839827011 -gdb_103295,CC12CC(C1)C2(C)CO,2.42338,1.30111,1.27227,1.502,85.76,-0.256,0.0705,0.3265,1189.0483,0.205068,-388.237306,-388.227706,-388.226762,-388.27122,37.329,-2130.2230000611,-2144.6406468451,-2157.681538883,-1975.5075185661 -gdb_103296,CC12CC(C1)C2(O)CO,2.58409,1.32601,1.27967,2.3035,79.16,-0.2459,0.0603,0.3062,1140.6818,0.181951,-424.173991,-424.164953,-424.164009,-424.207159,35.642,-1954.1590348771,-1967.1516087221,-1979.0065087501,-1812.0903697681 -gdb_103297,CC12CC(O1)C2(O)CO,2.71943,1.30971,1.26971,1.7518,71.32,-0.2496,0.0745,0.3241,1108.7659,0.157609,-460.095913,-460.087161,-460.086216,-460.128982,34.128,-1768.8311543261,-1780.225462748,-1790.893743257,-1639.815303926 -gdb_103298,CC12CN(C1)C2(C)CO,2.47498,1.36235,1.31391,2.8394,82.06,-0.234,0.0698,0.3038,1144.769,0.193887,-404.264754,-404.255461,-404.254517,-404.298395,36.135,-1998.842695749,-2012.5638075431,-2025.011703576,-1850.3332782641 -gdb_103299,CCC1(C)C2CC1(C)C2,2.3304,1.32374,1.28665,0.248,92.94,-0.2724,0.0857,0.3581,1232.5209,0.228365,-352.314753,-352.304951,-352.304007,-352.348726,38.614,-2315.154922433,-2331.2235453961,-2345.450429444,-2147.3615258691 -gdb_103300,CCC1(C)C2CC1(C)O2,2.49436,1.31428,1.25555,1.8453,85.55,-0.2295,0.0842,0.3137,1203.1756,0.203618,-388.236466,-388.22672,-388.225776,-388.270582,37.662,-2129.6958925011,-2144.0219229711,-2157.062815009,-1975.1071678241 -gdb_103301,CCC1(C)C2CC1(O)C2,2.20332,1.50418,1.36337,1.1957,85.55,-0.2554,0.0778,0.3332,1141.0366,0.205058,-388.242452,-388.232941,-388.231996,-388.276198,37.368,-2133.4521613751,-2147.9256564601,-2160.965920989,-1978.6312583681 -gdb_103302,CCC1(C)N2CC1(O)C2,2.46937,1.34401,1.31721,1.458,82.13,-0.2372,0.071,0.3082,1155.6451,0.19342,-404.271258,-404.26181,-404.260866,-404.305127,36.545,-2002.924014285,-2016.5478621841,-2028.995758217,-1854.5576688521 -gdb_103303,CCC1(O)C2CC1(C)C2,2.49248,1.31369,1.2767,1.2598,86.08,-0.2536,0.0699,0.3236,1196.6435,0.20457,-388.249759,-388.240114,-388.23917,-388.283795,37.553,-2138.037369638,-2152.426778517,-2165.467670555,-1983.398444241 -gdb_103304,CCC1(O)C2CC1(C)O2,2.65228,1.30724,1.26528,1.7555,78.58,-0.2477,0.0834,0.3311,1162.2794,0.180543,-424.173662,-424.164453,-424.163508,-424.207272,35.816,-1953.952584416,-1966.837854222,-1978.692126741,-1812.161278285 -gdb_103305,CCC1(O)C2CC1(O)C2,2.33074,1.50009,1.36788,1.8182,78.33,-0.2486,0.0659,0.3146,1098.1278,0.181533,-424.178817,-424.169733,-424.168789,-424.211922,36.055,-1957.1873933111,-1970.151101742,-1982.00600177,-1815.079195135 -gdb_103306,COC1(C)C2CC1(C)C2,2.39055,1.40673,1.37352,0.835,86.25,-0.2469,0.0896,0.3365,1153.7984,0.204099,-388.239381,-388.229641,-388.228697,-388.273702,37.189,-2131.525081236,-2145.8548767601,-2158.895768798,-1977.064995904 -gdb_103307,COC1(C)C2CC1(C)O2,2.54161,1.39503,1.34173,1.5139,79.04,-0.2289,0.0826,0.3115,1125.0476,0.179431,-424.158654,-424.149071,-424.148127,-424.192675,36.194,-1944.5349293441,-1957.185510784,-1969.040410812,-1803.0015294121 -gdb_103308,COC1(C)C2CC1(O)C2,2.45403,1.42065,1.37639,1.6927,78.57,-0.2491,0.0828,0.3319,1106.2653,0.180792,-424.167306,-424.157891,-424.156946,-424.201466,35.849,-1949.9641372121,-1962.720140164,-1974.574412683,-1808.5179610311 -gdb_103309,OCC1(O)C2CC1(O)C2,2.40427,1.52851,1.37401,0.8206,70.97,-0.2383,0.055,0.2933,1042.4414,0.15917,-460.103691,-460.095199,-460.094255,-460.136462,33.831,-1773.7119193281,-1785.26938009,-1795.938288108,-1644.509071246 -gdb_103310,CC1(CO)C2CC1C2=O,2.44041,1.55496,1.13845,2.4155,75.56,-0.2439,0.0081,0.252,1110.9288,0.158298,-422.983215,-422.974496,-422.973551,-423.016376,33.448,-1834.787997807,-1846.203641535,-1856.871922044,-1706.085901907 -gdb_103311,CC1(CO)C2NC1C2=O,2.22642,1.92173,1.19641,2.7005,73,-0.2436,0.012,0.2556,1043.9538,0.146732,-439.01979,-439.01125,-439.010306,-439.052673,32.658,-1709.134968138,-1719.773755724,-1729.849667737,-1586.635798703 -gdb_103312,CC1(CO)C2OC1C2=O,2.22007,1.9314,1.1923,3.621,68.79,-0.2531,-0.0039,0.2492,1031.9979,0.133437,-458.892116,-458.883572,-458.882628,-458.925006,32.37,-1641.2893225671,-1651.037047373,-1660.519963381,-1525.532109828 -gdb_103313,CCC1(C)C2CC1C2=O,3.09008,1.27641,1.10258,3.1631,82.73,-0.237,0.0151,0.2521,1191.2173,0.181678,-387.060565,-387.051599,-387.050655,-387.094064,34.71,-2019.6590518061,-2032.6974338081,-2044.552333836,-1878.0541158481 -gdb_103314,CCC1(C)C2NC1C2=O,3.2405,1.24796,1.08321,2.0394,80.05,-0.246,0.0056,0.2515,1187.8431,0.169996,-403.098619,-403.089678,-403.088734,-403.132155,34.066,-1894.934107948,-1907.0989974221,-1918.360901445,-1759.7297637901 -gdb_103315,CCC1(C)C2OC1C2=O,3.255,1.25212,1.08125,3.1447,75.83,-0.2555,-0.0086,0.2469,1174.3766,0.156745,-422.971928,-422.962995,-422.96205,-423.005396,33.742,-1827.7053037241,-1838.986660526,-1849.654941035,-1699.1958530871 -gdb_103316,CCC1(O)C2CC1C2=O,3.26919,1.28525,1.1168,4.101,75.88,-0.2367,0.0182,0.2549,1147.9189,0.157836,-422.992216,-422.983531,-422.982587,-423.025284,33.6,-1840.4362063161,-1851.8731853501,-1862.542093368,-1711.675752079 -gdb_103317,CCC1(O)C2NC1C2=O,3.38971,1.26043,1.10215,3.1633,73.04,-0.2455,0.0059,0.2514,1142.4404,0.146288,-439.027991,-439.019323,-439.018379,-439.061156,32.937,-1714.281169447,-1724.839635881,-1734.915547894,-1591.95895755 -gdb_103318,CCC1(O)C2OC1C2=O,3.39584,1.2645,1.10001,3.9751,68.99,-0.2553,-0.0104,0.2449,1129.3115,0.132967,-458.900533,-458.891849,-458.890905,-458.933756,32.602,-1646.5710658201,-1656.2309393661,-1665.713855374,-1531.0228135781 -gdb_103319,COC1(C)C2CC1C2=O,3.25689,1.34535,1.14619,2.9671,75.96,-0.2392,0.009,0.2482,1116.5345,0.157477,-422.981498,-422.972734,-422.97179,-423.014787,33.228,-1833.7105648541,-1845.097970677,-1855.766878695,-1705.088790106 -gdb_103320,COC1(C)C2NC1C2=O,3.15632,1.42795,1.12999,1.7377,73.41,-0.2425,-0.0016,0.2409,1093.3515,0.145905,-439.009618,-439.000947,-439.000003,-439.043129,32.621,-1702.75194659,-1713.3085304971,-1723.38444251,-1580.6468528071 -gdb_103321,COC1(C)C2OC1C2=O,3.35167,1.33418,1.13819,3.2644,69.1,-0.2571,-0.0152,0.2419,1094.1767,0.132412,-458.8836,-458.874789,-458.873845,-458.917367,32.282,-1635.9454559231,-1645.525635826,-1655.008551834,-1520.7385685771 -gdb_103322,OCC1(O)C2CC1C2=O,3.33145,1.30154,1.12106,2.8774,68.75,-0.2455,0.0097,0.2552,1091.9199,0.135083,-458.914398,-458.906279,-458.905334,-458.946863,31.676,-1655.2714781051,-1665.285894236,-1674.768182735,-1539.2475740411 -gdb_103323,OCC1(O)C2NC1C2=O,3.51552,1.26161,1.09771,3.1213,65.96,-0.251,0.0001,0.2511,1090.8063,0.123757,-474.952317,-474.944287,-474.943343,-474.984809,30.891,-1530.461820532,-1539.642904711,-1548.532824714,-1420.832233178 -gdb_103324,OCC1(O)C2OC1C2=O,3.50868,1.28086,1.10883,4.7715,62.05,-0.2569,-0.0118,0.2451,1070.7608,0.110127,-494.82399,-494.815803,-494.814858,-494.85669,30.792,-1462.2064115841,-1470.400424106,-1478.696720595,-1359.444910235 -gdb_103325,CC1(CO)C2CC1C2O,2.17118,1.70401,1.15528,0.8476,79.11,-0.2441,0.0765,0.3207,1131.2419,0.181854,-424.153418,-424.144118,-424.143174,-424.187266,35.735,-1941.2492922201,-1954.077458707,-1965.932358735,-1799.6073332311 -gdb_103326,CC1(CO)C2NC1C2O,2.12568,1.89835,1.20873,3.5395,75.41,-0.2429,0.0538,0.2967,1073.2814,0.170941,-440.195616,-440.186943,-440.185999,-440.228335,34.268,-1819.124745658,-1831.457180035,-1842.719084058,-1683.151702975 -gdb_103327,CC1(CO)C2OC1C2O,2.13567,1.90211,1.20658,2.832,71.13,-0.2429,0.0459,0.2888,1058.407,0.157802,-460.074516,-460.065793,-460.064849,-460.10736,33.969,-1755.4043442531,-1766.8168504361,-1777.485758454,-1626.247304328 -gdb_103328,CC1C2CC1C2(C)CO,3.28066,1.14602,1.01537,1.2288,86.74,-0.2608,0.0742,0.335,1295.6758,0.205294,-388.226961,-388.217388,-388.216444,-388.260985,37.02,-2123.7314194561,-2138.1660089831,-2151.206901021,-1969.0849639511 -gdb_103329,CC1C2CC1C2(O)CO,3.63028,1.1327,1.01473,2.1663,79.54,-0.2471,0.0604,0.3074,1256.5487,0.182337,-424.164948,-424.156034,-424.15509,-424.198025,35.281,-1948.4844709901,-1961.5548559511,-1973.409755979,-1806.358702562 -gdb_103330,CC1C2NC1C2(O)CO,3.02672,1.31301,1.03729,3.3016,76.47,-0.2191,0.0578,0.2769,1199.3629,0.169989,-440.197486,-440.188259,-440.187315,-440.231127,35.258,-1820.2981874881,-1832.2829818791,-1843.544885902,-1684.9037081031 -gdb_103331,CC1C2OC1C2(C)CO,3.40732,1.1515,1.01441,1.5885,79,-0.2378,0.0688,0.3067,1260.7865,0.180699,-424.15064,-424.14128,-424.140336,-424.184306,35.93,-1939.5060722181,-1952.296588165,-1964.151488193,-1797.749906591 -gdb_103332,CC1C2OC1C2(O)CO,3.77886,1.1464,1.02306,1.842,72.21,-0.2354,0.0561,0.2915,1216.267,0.157455,-460.085465,-460.076629,-460.075684,-460.118523,34.216,-1762.2749402941,-1773.6165379601,-1784.2848184691,-1633.2521872951 -gdb_103333,CCC1(C)C2CC1C2C,2.72457,1.31014,1.06914,0.1009,93.14,-0.2744,0.0915,0.3659,1287.0773,0.229076,-352.297241,-352.28757,-352.286625,-352.331313,38.017,-2304.165984825,-2320.3168114671,-2334.543068006,-2136.4347116521 -gdb_103334,CCC1(C)C2CC1C2O,2.76199,1.33443,1.08582,1.6262,85.46,-0.2504,0.078,0.3284,1225.3729,0.205632,-388.229473,-388.220152,-388.219208,-388.263074,36.794,-2125.307722064,-2139.9004438591,-2152.941335897,-1970.3958302521 -gdb_103335,CCC1(C)C2OC1C2C,2.73553,1.3131,1.06198,1.8877,85.78,-0.2338,0.0764,0.3101,1262.073,0.204006,-388.217672,-388.207925,-388.206981,-388.252115,37.188,-2117.902488355,-2132.2278913161,-2145.268783354,-1963.5189591211 -gdb_103336,CCC1(C)C2OC1C2O,2.84006,1.32333,1.07397,1.6047,78.94,-0.2411,0.0599,0.301,1204.9534,0.18043,-424.150248,-424.140784,-424.13984,-424.184403,36.021,-1939.26008869,-1951.9853437011,-1963.840243729,-1797.810774964 -gdb_103337,CCC1(O)C2CC1C2C,2.78594,1.33937,1.09025,1.3691,86.62,-0.2513,0.0733,0.3246,1239.1874,0.205081,-388.237863,-388.228449,-388.227505,-388.271524,37.035,-2130.5725225741,-2145.106886032,-2158.14777807,-1975.698281302 -gdb_103338,CCC1(O)C2CC1C2O,2.80899,1.38643,1.11757,2.9062,78.6,-0.2401,0.0608,0.3009,1169.5868,0.182489,-424.175157,-424.166529,-424.165585,-424.207959,34.853,-1954.8907103711,-1968.1405629061,-1979.995462934,-1812.592376968 -gdb_103339,CCC1(O)C2CC1N2C,3.47797,1.17702,1.05169,2.1264,83.48,-0.227,0.0933,0.3203,1261.0943,0.19341,-404.274724,-404.265688,-404.264743,-404.308119,35.685,-2005.0989604791,-2018.9813420861,-2031.42861061,-1856.43517578 -gdb_103340,CCC1(O)C2NC1C2O,2.84792,1.382,1.10962,1.9536,75.4,-0.2404,0.0525,0.2929,1157.5828,0.170759,-440.212148,-440.203522,-440.202578,-440.245072,34.269,-1829.4987244461,-1841.860651746,-1853.122555769,-1693.654321108 -gdb_103341,CCC1(O)C2OC1C2C,2.84563,1.33658,1.08262,1.729,79.28,-0.2352,0.0592,0.2944,1212.586,0.180176,-424.155605,-424.146152,-424.145208,-424.189481,36.144,-1942.621654403,-1955.353812013,-1967.2087120411,-1800.997265666 -gdb_103342,CCC1(O)C2OC1C2O,2.87426,1.38068,1.10693,3.0273,71.41,-0.2439,0.0434,0.2873,1144.1721,0.157589,-460.089899,-460.081264,-460.08032,-460.122847,33.924,-1765.0573152001,-1776.525042175,-1787.193950193,-1635.9655362111 -gdb_103343,CN1C2CC1C2(C)CO,2.82114,1.34063,1.08777,1.8719,83.19,-0.2003,0.0618,0.2621,1202.396,0.192958,-404.242383,-404.232897,-404.231953,-404.276453,36.402,-1984.8046919101,-1998.404694467,-2010.8525905,-1836.564475786 -gdb_103344,CN1C2CC1C2(O)CO,2.92919,1.37141,1.09771,3.1518,76.86,-0.1963,0.0538,0.25,1157.9629,0.169701,-440.18467,-440.175658,-440.174713,-440.218171,34.86,-1812.256032144,-1824.3757409701,-1835.637017484,-1676.773701499 -gdb_103345,COC1(C)C2CC1C2C,2.78444,1.39652,1.12072,1.1177,86.23,-0.2455,0.0934,0.3389,1207.5992,0.204773,-388.222855,-388.213316,-388.212372,-388.256894,36.593,-2121.154867502,-2135.6107923351,-2148.651684373,-1966.5178246321 -gdb_103346,COC1(C)C2CC1C2O,2.88268,1.41298,1.13328,2.1205,79.26,-0.2455,0.0758,0.3213,1150.7127,0.180994,-424.156602,-424.14732,-424.146376,-424.190553,35.503,-1943.2472808761,-1956.086742525,-1967.941642553,-1801.6699553141 -gdb_103347,COC1(C)C2CC1N2C,3.39904,1.24523,1.07902,0.9946,83.83,-0.2099,0.0941,0.304,1228.3529,0.192153,-404.257516,-404.248032,-404.247088,-404.291486,36.215,-1994.3007856071,-2007.9020431821,-2020.349939215,-1845.997818583 -gdb_103348,COC1(C)C2NC1C2O,2.88712,1.43463,1.15315,2.276,76.13,-0.2378,0.0656,0.3034,1123.8197,0.169261,-440.187571,-440.178404,-440.17746,-440.221079,34.843,-1814.076435753,-1826.0988806841,-1837.360784707,-1678.598497671 -gdb_103349,COC1(C)C2OC1C2C,2.9366,1.4287,1.10029,1.525,79.51,-0.2344,0.0708,0.3053,1174.8878,0.179855,-424.133638,-424.124062,-424.123118,-424.168319,35.731,-1928.8371642001,-1941.4921382031,-1953.347038231,-1787.7179202081 -gdb_103350,COC1(C)C2OC1C2O,2.91303,1.43443,1.15117,1.8752,71.99,-0.2398,0.0554,0.2952,1110.8608,0.156192,-460.066218,-460.057007,-460.056063,-460.09998,34.49,-1750.1972745711,-1761.3035563621,-1771.97246438,-1621.616287908 -gdb_103351,OCC1(O)C2CC1C2O,2.8401,1.40906,1.12168,2.0244,71.41,-0.2487,0.0486,0.2972,1114.0282,0.159538,-460.097267,-460.089111,-460.088167,-460.129621,33.084,-1769.6808015121,-1781.449105298,-1792.118013316,-1640.216282177 -gdb_103352,OCC1(O)C2NC1C2O,2.89249,1.40802,1.11225,1.9359,68.09,-0.2434,0.0502,0.2937,1100.5353,0.148229,-476.13817,-476.130158,-476.129214,-476.17043,32.207,-1646.7436307951,-1657.713115624,-1667.789027637,-1523.597499581 -gdb_103353,OCC1(O)C2OC1C2O,2.92311,1.41815,1.11728,3.6942,64.38,-0.2446,0.0446,0.2892,1083.0092,0.134737,-496.014565,-496.006399,-496.005455,-496.047005,32.122,-1581.4513193451,-1591.435615044,-1600.918531052,-1465.1557038841 -gdb_103354,CC1(CO)C2CC1C=C2,2.60255,1.59209,1.29298,1.4052,81.95,-0.2246,0.0072,0.2319,1071.2199,0.183131,-387.045615,-387.037195,-387.036251,-387.078222,33.917,-2010.277792256,-2023.658794172,-2035.5136942,-1868.11311827 -gdb_103355,CC1(CO)C2OC1C=C2,2.67792,1.61491,1.30365,2.891,74.62,-0.2317,-0.0013,0.2304,1032.1727,0.15851,-422.965264,-422.956933,-422.955988,-422.997979,32.687,-1823.523583748,-1835.182700968,-1845.850981477,-1694.541618834 -gdb_103356,CCC1(C)C2CC1C=C2,2.91229,1.40934,1.2533,0.2267,89.29,-0.2204,0.0159,0.2363,1145.6253,0.20634,-351.122063,-351.113325,-351.112381,-351.155305,35.246,-2194.5828331371,-2209.5420201881,-2222.582912226,-2039.7016892661 -gdb_103357,CCC1(C)C2OC1C=C2,3.04963,1.40954,1.24737,1.7495,81.7,-0.2314,-0.0005,0.2308,1114.5382,0.181918,-387.043917,-387.035386,-387.034441,-387.076667,34.012,-2009.2122819741,-2022.5236303911,-2034.37790291,-1867.137341775 -gdb_103358,CCC1(O)C2CC1C=C2,3.09543,1.41407,1.2749,1.4491,82.33,-0.2185,0.0209,0.2393,1100.5741,0.182524,-387.054472,-387.046027,-387.045083,-387.086991,34.145,-2015.835639469,-2029.20095366,-2041.055853688,-1873.615744691 -gdb_103359,CCC1(O)C2NC1C=C2,3.15101,1.4188,1.27482,0.8527,78.82,-0.2112,0.0092,0.2203,1083.4053,0.171122,-403.09622,-403.087769,-403.086825,-403.128941,33.487,-1893.4287138571,-1905.901082741,-1917.162986764,-1757.712949864 -gdb_103360,CCC1(O)C2OC1C=C2,3.18745,1.4234,1.27491,1.9811,74.91,-0.2323,0.0046,0.2369,1067.912,0.157996,-422.975491,-422.967066,-422.966122,-423.008234,32.977,-1829.941118291,-1841.541249665,-1852.210157683,-1700.976723629 -gdb_103361,COC1(C)C2CC1C=C2,3.05244,1.49434,1.30978,1.0435,82.83,-0.2191,0.0137,0.2328,1072.9766,0.182285,-387.044987,-387.036515,-387.035571,-387.077633,33.757,-2009.883716604,-2023.2320880521,-2035.08698808,-1867.7435154691 -gdb_103362,COC1(C)C2NC1C=C2,2.84978,1.65663,1.3221,1.3217,80.1,-0.2172,0.0039,0.2211,1034.7339,0.170851,-403.081735,-403.073365,-403.072421,-403.114496,33.087,-1884.339245992,-1896.862443105,-1908.124347128,-1748.648582359 -gdb_103363,COC1(C)C2OC1C=C2,3.13945,1.50844,1.31561,2.5803,75.36,-0.2314,-0.0022,0.2292,1039.0362,0.157635,-422.95942,-422.951022,-422.950078,-422.992262,32.544,-1819.8564211521,-1831.473495269,-1842.142403287,-1690.9541498811 -gdb_103364,OCC1(O)C2CC1C=C2,3.18495,1.42933,1.28517,2.438,74.94,-0.2392,-0.0032,0.2361,1043.4276,0.160275,-422.984805,-422.977091,-422.976147,-423.016622,31.848,-1835.7857371171,-1847.83202739,-1858.5009354081,-1706.240269121 -gdb_103365,OCC1(O)C2NC1C=C2,3.30261,1.42781,1.27872,1.2648,71.74,-0.2131,0.0076,0.2206,1029.27,0.148476,-439.021312,-439.013465,-439.012521,-439.053341,31.515,-1710.0900368361,-1721.163688159,-1731.239600172,-1587.054974715 -gdb_103366,OCC1(O)C2OC1C=C2,3.33706,1.43349,1.28141,2.1807,67.82,-0.2344,0.0024,0.2368,1012.8919,0.135378,-458.900115,-458.892315,-458.891371,-458.932135,30.991,-1646.3087670581,-1656.52335856,-1666.006274568,-1530.005621489 -gdb_103367,CC1(CO)C2CC1CC2,2.4939,1.52962,1.25996,1.5302,84.14,-0.2568,0.0623,0.3192,1125.2289,0.207733,-388.27443,-388.265793,-388.264849,-388.307212,34.961,-2153.518644177,-2168.540582128,-2181.581474166,-1998.092822494 -gdb_103368,CC1(CO)C2CC1OC2,2.57542,1.57102,1.27877,1.5996,77.18,-0.2405,0.0681,0.3086,1077.8438,0.183455,-424.192984,-424.184487,-424.183543,-424.22596,33.588,-1966.0773133141,-1979.409369528,-1991.264269556,-1823.888166477 -gdb_103369,CC1(CO)C2CCC1O2,2.95447,1.36809,1.2292,1.3252,77.02,-0.2454,0.0676,0.313,1115.6683,0.183259,-424.201552,-424.19302,-424.192076,-424.234263,33.774,-1971.4538104261,-1984.763903825,-1996.618803853,-1829.098373704 -gdb_103370,CCC1(C)C2CC1CC2,2.79003,1.35054,1.21803,0.0879,91.58,-0.2733,0.0819,0.3552,1206.2834,0.23087,-352.35175,-352.342732,-352.341788,-352.385606,36.299,-2338.370872906,-2354.9314629251,-2369.158346973,-2170.5040577891 -gdb_103371,CCC1(C)C2CC1OC2,2.85461,1.39205,1.24261,1.6525,84.41,-0.2339,0.0838,0.3177,1152.516,0.206828,-388.270449,-388.261786,-388.260841,-388.303312,34.814,-2151.0205308481,-2166.0261535651,-2179.066418094,-1995.6455373941 -gdb_103372,CCC1(C)C2CCC1O2,2.50113,1.53004,1.24934,1.7106,84.01,-0.2417,0.0799,0.3217,1143.2919,0.206669,-388.277897,-388.269143,-388.268198,-388.310972,34.995,-2155.6942178801,-2170.6427372781,-2183.683001807,-2000.4522563341 -gdb_103373,CCC1(O)C2CC1CC2,2.93904,1.36807,1.24771,1.3241,84.65,-0.253,0.0701,0.3232,1155.0772,0.207265,-388.288154,-388.279521,-388.278577,-388.320816,35.14,-2162.1305776931,-2177.15502568,-2190.195917718,-2006.62945493 -gdb_103374,CCC1(O)C2CC1OC2,3.04172,1.39491,1.26347,1.5174,77.24,-0.2406,0.0789,0.3195,1106.8352,0.183558,-424.20787,-424.199663,-424.198719,-424.240331,33.2,-1975.4184122881,-1988.932446112,-2000.78734614,-1832.9060983161 -gdb_103375,CCC1(O)C2CCC1O2,2.64506,1.512,1.26424,1.5607,76.77,-0.2482,0.0786,0.3268,1100.9515,0.183331,-424.209854,-424.201533,-424.200589,-424.242467,33.455,-1976.6633901441,-1990.105887942,-2001.96078797,-1834.24645754 -gdb_103376,COC1(C)C2CC1CC2,2.89811,1.43536,1.27795,1.0347,84.84,-0.2434,0.0833,0.3266,1129.9682,0.206835,-388.272718,-388.264009,-388.263065,-388.305613,34.823,-2152.444348769,-2167.4211060721,-2180.46199811,-1997.0894356031 -gdb_103377,COC1(C)C2CC1OC2,2.97166,1.47219,1.29676,0.8927,77.74,-0.2293,0.0861,0.3153,1080.9899,0.18238,-424.189821,-424.181167,-424.180223,-424.223259,33.501,-1964.0925023471,-1977.3260396481,-1989.180939676,-1822.1932646681 -gdb_103378,COC1(C)C2CCC1O2,2.57221,1.65621,1.32772,1.7165,77.44,-0.2405,0.0812,0.3216,1063.5411,0.182553,-424.200635,-424.192052,-424.191108,-424.233524,33.493,-1970.878384673,-1984.1564751131,-1996.011375141,-1828.6346445531 -gdb_103379,OCC1(O)C2CC1CC2,3.0078,1.37816,1.25454,2.4537,76.98,-0.2557,0.0581,0.3138,1099.6852,0.184374,-424.211723,-424.203508,-424.202564,-424.244018,33.458,-1977.8362044651,-1991.345218217,-2003.200118245,-1835.219723999 -gdb_103380,OCC1(O)C2CC1OC2,3.12547,1.40925,1.26948,1.9372,69.98,-0.2501,0.0706,0.3207,1051.4405,0.16081,-460.131723,-460.124025,-460.12308,-460.163636,31.336,-1791.3022516161,-1803.3579545241,-1814.026235033,-1661.561000812 -gdb_103381,OCC1(O)C2CCC1O2,2.78847,1.49775,1.26856,3.9531,70.18,-0.2416,0.0523,0.2939,1052.1018,0.159831,-460.125326,-460.117243,-460.116299,-460.157639,32.223,-1787.2880765431,-1799.102188486,-1809.771096504,-1657.7978293391 -gdb_103382,CC1(CO)C2CC2C1=O,2.59993,1.49429,1.24099,3.7876,75.54,-0.2438,-0.0196,0.2242,1082.1349,0.158535,-423.01666,-423.007955,-423.007011,-423.049596,33.402,-1855.7750363121,-1867.199465166,-1877.868373184,-1726.931750887 -gdb_103383,CC1(CO)C2CN2C1=O,2.62522,1.49985,1.26771,3.6883,71.34,-0.2505,-0.0209,0.2296,1056.883,0.146739,-439.061082,-439.05237,-439.051426,-439.094165,32.726,-1735.0460697661,-1745.576925804,-1755.652837817,-1612.672402131 -gdb_103384,CC1(CO)C2NC2C1=O,2.61974,1.50367,1.24373,4.1184,72.12,-0.2435,-0.0287,0.2148,1060.8149,0.146717,-439.049237,-439.040582,-439.039638,-439.082193,32.821,-1727.613225661,-1738.179849712,-1748.255761725,-1605.159864383 -gdb_103385,CC1(CO)C2OC2C1=O,2.6344,1.50686,1.24452,2.6159,67.94,-0.2516,-0.0409,0.2108,1042.6238,0.133873,-458.929411,-458.92082,-458.919876,-458.962389,32.119,-1664.6922707221,-1674.410502605,-1683.893418613,-1548.990278775 -gdb_103386,CC1(CO)N2CC2C1=O,2.58487,1.55383,1.26492,2.8851,72.36,-0.2476,-0.0328,0.2148,1049.5426,0.146718,-439.053827,-439.04527,-439.044326,-439.086609,32.613,-1730.4934919711,-1741.121611904,-1751.197523917,-1607.9309441271 -gdb_103387,CCC1(C)C2CC2C1=O,2.27884,1.45309,1.30043,3.0222,82.5,-0.232,-0.0087,0.2233,1140.4741,0.181386,-387.090195,-387.08094,-387.079996,-387.123852,35.3,-2038.2521434761,-2051.1091753771,-2062.964075405,-1896.7463539401 -gdb_103388,CCC1(C)C2CN2C1=O,2.36424,1.44449,1.32346,3.7261,78.23,-0.2398,-0.01,0.2299,1114.1478,0.169889,-403.136503,-403.127376,-403.126432,-403.170085,34.356,-1918.7066589041,-1930.7548317041,-1942.016735727,-1783.5311801601 -gdb_103389,CCC1(C)C2NC2C1=O,2.2612,1.4767,1.3202,3.5299,79.09,-0.2316,-0.0174,0.2142,1115.7092,0.169651,-403.12418,-403.114989,-403.114045,-403.157827,34.67,-1910.9738654971,-1922.981877721,-1934.243781744,-1775.8391748381 -gdb_103390,CCC1(C)C2OC2C1=O,2.26688,1.4847,1.33256,2.7061,74.97,-0.2386,-0.0292,0.2094,1094.7149,0.156771,-423.005501,-422.996357,-422.995412,-423.039211,33.963,-1848.7726633811,-1859.9216157841,-1870.589896293,-1720.4150699221 -gdb_103391,CCC1(C)N2CC2C1=O,2.28344,1.50302,1.31574,1.9061,79.24,-0.2381,-0.0217,0.2164,1109.8522,0.169438,-403.12822,-403.119038,-403.118094,-403.161966,34.544,-1913.509001857,-1925.522661662,-1936.784565685,-1778.436434589 -gdb_103392,CCC1(O)C2CC2C1=O,2.37076,1.48981,1.28642,2.3928,75.53,-0.2351,-0.016,0.2191,1098.8504,0.157553,-423.016778,-423.007697,-423.006753,-423.050424,34.208,-1855.8490823741,-1867.037567844,-1877.706475862,-1727.4513283391 -gdb_103393,CCC1(O)C2CN2C1=N,2.44391,1.46871,1.30341,1.8593,76.28,-0.2465,-0.0012,0.2453,1092.5277,0.158219,-419.164115,-419.155047,-419.154103,-419.197604,34.21,-1787.4292660681,-1798.6252816461,-1809.294189664,-1658.572802954 -gdb_103394,CCC1(O)C2CN2C1=O,2.45519,1.47124,1.31079,3.2526,71.29,-0.2398,-0.0194,0.2203,1074.526,0.145823,-439.060431,-439.051429,-439.050485,-439.093996,33.413,-1734.6375614071,-1744.986439835,-1755.062351848,-1612.56635311 -gdb_103395,CCC1(O)C2NC2C1=O,2.34972,1.51128,1.30599,2.4376,72.07,-0.2362,-0.0244,0.2118,1074.6616,0.145844,-439.04992,-439.040906,-439.039962,-439.08355,33.561,-1728.041814308,-1738.383162628,-1748.459074641,-1606.011394096 -gdb_103396,CCC1(O)C2OC2C1=O,2.3561,1.51735,1.32069,1.2965,68.06,-0.2421,-0.0358,0.2063,1053.3926,0.133001,-458.930656,-458.921706,-458.920762,-458.964309,32.827,-1665.4735194271,-1674.966475579,-1684.449391587,-1550.195096055 -gdb_103397,COC1(C)C2CC2C1=O,2.25916,1.57508,1.38517,2.183,75.95,-0.2223,-0.0141,0.2081,1065.6715,0.157193,-423.007368,-422.998236,-422.997292,-423.041038,33.876,-1849.9442226841,-1861.1007051951,-1871.769613213,-1721.561528865 -gdb_103398,COC1(C)C2CN2C1=N,2.34524,1.55054,1.40345,1.3517,76.8,-0.2368,0.0033,0.2401,1059.0184,0.158002,-419.155094,-419.146073,-419.145129,-419.188482,33.741,-1781.7685073791,-1792.9940158801,-1803.662923898,-1652.8486658561 -gdb_103399,COC1(C)C2CN2C1=O,2.36358,1.54895,1.40873,2.9036,71.72,-0.2327,-0.0169,0.2157,1041.8355,0.145608,-439.051946,-439.042946,-439.042002,-439.085492,32.978,-1729.3131475421,-1739.663280988,-1749.739193001,-1607.230016574 -gdb_103400,COC1(C)C2NC2C1=O,2.27696,1.57375,1.39001,2.9491,72.53,-0.2236,-0.0246,0.199,1048.4693,0.145215,-439.035632,-439.026498,-439.025554,-439.069595,33.308,-1719.0759657161,-1729.342012956,-1739.417924969,-1597.254506001 -gdb_103401,COC1(C)C2OC2C1=O,2.29713,1.578,1.39844,2.5108,68.49,-0.2306,-0.036,0.1945,1028.9974,0.132389,-458.916496,-458.90741,-458.906465,-458.950599,32.552,-1656.5879919871,-1665.9956069151,-1675.4778954141,-1541.5919476651 -gdb_103402,OCC1(O)C2CC2C1=O,2.50498,1.50918,1.31656,3.0191,68.42,-0.2331,-0.0232,0.2099,1033.849,0.135166,-458.940471,-458.932137,-458.931192,-458.97324,31.933,-1671.6325202621,-1681.512021958,-1690.994310457,-1555.799378934 -gdb_103403,OCC1(O)C2CN2C1=N,2.56994,1.51748,1.33488,2.6091,69.26,-0.2436,-0.0083,0.2352,1021.5842,0.136027,-455.088837,-455.080635,-455.079691,-455.121338,31.679,-1603.8584107171,-1613.820116092,-1623.3030321,-1487.496906811 -gdb_103404,OCC1(O)C2CN2C1=O,2.56001,1.4759,1.29474,5.2966,64.72,-0.2329,-0.014,0.2189,1030.259,0.122622,-474.980331,-474.97173,-474.970786,-475.01352,31.789,-1548.0408576581,-1556.863634198,-1565.753554201,-1438.848644077 -gdb_103405,OCC1(O)C2NC2C1=O,2.48794,1.52415,1.3247,3.0484,64.85,-0.2346,-0.03,0.2046,1014.0742,0.123294,-474.973606,-474.96527,-474.964326,-475.006505,31.439,-1543.8208596331,-1552.809926058,-1561.699846061,-1434.446668442 -gdb_103406,OCC1(O)C2OC2C1=O,2.50026,1.53059,1.33348,1.5019,61.06,-0.2408,-0.0408,0.2,994.1891,0.110537,-494.854042,-494.845806,-494.844862,-494.886929,30.622,-1481.0643120521,-1489.227576633,-1497.524500631,-1378.4201548861 -gdb_103407,CC1(CO)C(O)C2CN12,2.43256,1.41622,1.26621,1.4354,74.28,-0.2367,0.0641,0.3008,1108.8887,0.169304,-440.228498,-440.218995,-440.218051,-440.262325,35.836,-1839.7584965961,-1851.570098503,-1862.832002526,-1704.480733885 -gdb_103408,CC1(CO)C2CC2C1O,2.40953,1.36902,1.22552,2.6102,77.37,-0.2487,0.0625,0.3112,1148.0708,0.181276,-424.189075,-424.179542,-424.178598,-424.222829,36.531,-1963.6243806331,-1976.3063375231,-1988.161237551,-1821.923435798 -gdb_103409,CC1(CO)C2NC2C1O,2.49517,1.37069,1.24835,3.0002,74.01,-0.24,0.0683,0.3083,1116.8539,0.170325,-440.231248,-440.222094,-440.22115,-440.264711,35.195,-1841.484146346,-1853.514748894,-1864.776652917,-1705.977970359 -gdb_103410,CC1(CO)C2OC2C1O,2.50407,1.37693,1.2505,1.9009,70.01,-0.2514,0.0616,0.313,1098.3619,0.157328,-460.112874,-460.103721,-460.102777,-460.14645,34.623,-1779.4743344751,-1790.617011788,-1801.285919806,-1650.776631138 -gdb_103411,CC1C2CC2C1(C)CO,2.34792,1.377,1.21462,1.506,84.92,-0.2496,0.0743,0.3239,1191.0812,0.204716,-388.261428,-388.25169,-388.250746,-388.295183,37.773,-2145.3597721591,-2159.6908227011,-2172.731714739,-1990.5445167331 -gdb_103412,CC1C2CC2C1(O)CO,2.49676,1.40902,1.21716,2.3862,78.04,-0.244,0.0609,0.305,1142.3046,0.181416,-424.195317,-424.185942,-424.184998,-424.22891,36.212,-1967.5412918111,-1980.3223951231,-1992.177295151,-1825.7393180271 -gdb_103413,CC1C2CN2C1(C)CO,2.44258,1.391,1.20617,2.6946,81.28,-0.2399,0.0785,0.3184,1169.7946,0.193665,-404.306503,-404.297162,-404.296218,-404.339882,36.377,-2025.0405689901,-2038.7315603521,-2051.179456385,-1876.366744147 -gdb_103414,CC1C2NC2C1(C)CO,2.38914,1.38557,1.22598,2.7438,81.74,-0.2246,0.0733,0.298,1164.943,0.193126,-404.3012,-404.291539,-404.290595,-404.334993,37.055,-2021.712888763,-2035.2030772451,-2047.650973278,-1873.298852646 -gdb_103415,CC1C2NC2C1(O)CO,2.52673,1.42255,1.22772,2.9375,74.08,-0.2429,0.0688,0.3118,1114.4471,0.170554,-440.238065,-440.229054,-440.22811,-440.271381,34.938,-1845.7618751991,-1857.8822115341,-1869.144115557,-1710.1634553891 -gdb_103416,CC1C2OC2C1(C)CO,2.40837,1.39004,1.23043,2.7421,77.66,-0.2489,0.0683,0.3172,1144.8077,0.180372,-424.185268,-424.175692,-424.174748,-424.219083,36.286,-1961.2354538701,-1973.8904278731,-1985.745327901,-1819.572787084 -gdb_103417,CC1C2OC2C1(O)CO,2.57861,1.40626,1.23028,4.0191,70.84,-0.2445,0.0527,0.2971,1100.561,0.15706,-460.114198,-460.105041,-460.104097,-460.14769,34.703,-1780.3051563911,-1791.4453236681,-1802.1142316861,-1651.5547422981 -gdb_103418,CC1N2CC2C1(C)CO,2.42744,1.3735,1.22912,1.7598,81.2,-0.2247,0.0692,0.294,1165.6262,0.193166,-404.299916,-404.290292,-404.289348,-404.333625,36.901,-2020.907167207,-2034.4205735221,-2046.868469555,-1872.440420334 -gdb_103419,CC1N2CC2C1(O)CO,2.59111,1.40012,1.22612,2.6166,74.45,-0.2272,0.0543,0.2815,1119.2042,0.169781,-440.233182,-440.22393,-440.222986,-440.266738,35.332,-1842.697748752,-1854.6668554181,-1865.928759441,-1707.249931102 -gdb_103420,CCC1(C)C(O)C2CN12,2.28191,1.4986,1.2924,1.8924,81.57,-0.2316,0.0623,0.2939,1138.4591,0.192849,-404.305651,-404.296045,-404.295101,-404.339358,37.047,-2024.5059313221,-2038.0306327991,-2050.478528832,-1876.0379294311 -gdb_103421,CCC1(C)C2CC2C1C,2.10494,1.37108,1.27647,0.1924,91.84,-0.2481,0.0861,0.3341,1240.8379,0.228248,-352.338279,-352.328342,-352.327397,-352.372314,38.994,-2329.917699167,-2345.9016084151,-2360.127864954,-2162.1632081611 -gdb_103422,CCC1(C)C2CC2C1O,2.22629,1.45405,1.25921,1.5717,84.54,-0.2471,0.068,0.3151,1176.6054,0.204736,-388.266625,-388.256938,-388.255994,-388.300314,37.831,-2148.620936432,-2162.9839899331,-2176.024881971,-1993.7642654121 -gdb_103423,CCC1(C)C2CN2C1C,2.25213,1.41643,1.22709,1.6264,88,-0.2241,0.0775,0.3016,1211.7457,0.216539,-368.375936,-368.366135,-368.365191,-368.409768,38.205,-2204.9436342361,-2220.1237044551,-2233.757592498,-2043.4391328701 -gdb_103424,CCC1(C)C2NC2C1O,2.27933,1.48809,1.27633,2.6259,81.18,-0.2359,0.0766,0.3125,1143.6839,0.193871,-404.309179,-404.299916,-404.298972,-404.342475,36.449,-2026.719783074,-2040.4597201381,-2052.907616171,-1877.993874984 -gdb_103425,CCC1(C)C2OC2C1C,2.19425,1.36827,1.29621,1.7031,84.64,-0.2478,0.0863,0.3342,1198.2367,0.203902,-388.26312,-388.253329,-388.252385,-388.297218,37.554,-2146.4215173871,-2160.7193099521,-2173.76020199,-1991.821497548 -gdb_103426,CCC1(C)C2OC2C1O,2.27968,1.49911,1.28408,1.8272,77.16,-0.2467,0.0733,0.32,1124.0281,0.180905,-424.191373,-424.182114,-424.18117,-424.224766,35.862,-1965.0663963151,-1977.9202906711,-1989.7751906991,-1823.138920731 -gdb_103427,CCC1(O)C2CC2C1C,2.19483,1.38455,1.26692,1.1514,84.82,-0.2408,0.0726,0.3134,1199.6975,0.204354,-388.267815,-388.258102,-388.257158,-388.30159,37.93,-2149.367672142,-2163.714410409,-2176.755302447,-1994.564966896 -gdb_103428,CCC1(O)C2CC2C1O,2.33252,1.4556,1.25067,1.5572,77.74,-0.2356,0.0521,0.2877,1138.3541,0.180863,-424.19359,-424.184077,-424.183133,-424.227308,36.731,-1966.457583768,-1979.152090838,-1991.006990866,-1824.734048609 -gdb_103429,CCC1(O)C2CN2C1C,2.29067,1.36749,1.27681,2.5072,81.07,-0.2234,0.066,0.2894,1176.9181,0.192701,-404.305095,-404.295499,-404.294554,-404.33881,37.093,-2024.1570363181,-2037.688012885,-2050.135281409,-1875.6940544991 -gdb_103430,CCC1(O)C2NC2C1C,2.24456,1.38769,1.28516,0.7121,81.58,-0.228,0.0738,0.3018,1174.2224,0.192842,-404.307832,-404.298167,-404.297223,-404.341685,37.235,-2025.8745284511,-2039.362206897,-2051.81010293,-1877.498142874 -gdb_103431,CCC1(O)C2NC2C1O,2.34699,1.50347,1.27925,1.3449,73.99,-0.2343,0.0667,0.301,1101.22,0.170109,-440.236977,-440.2279,-440.226955,-440.270249,35.347,-1845.0791454071,-1857.158066148,-1868.419342662,-1709.453115201 -gdb_103432,CCC1(O)C2OC2C1C,2.2749,1.39,1.29325,1.8413,77.61,-0.2518,0.0668,0.3186,1154.4644,0.18002,-424.191397,-424.181802,-424.180858,-424.225273,36.498,-1965.0814565311,-1977.724507863,-1989.579407891,-1823.457067794 -gdb_103433,CCC1(O)C2OC2C1O,2.34588,1.51559,1.28703,0.7481,70.07,-0.2414,0.0596,0.301,1081.5729,0.1571,-460.11846,-460.109388,-460.108444,-460.151815,34.769,-1782.9795997491,-1794.173105291,-1804.842013309,-1654.143216923 -gdb_103434,COC1(C)C2CC2C1C,2.22903,1.51165,1.31059,1.115,85.32,-0.2379,0.0838,0.3217,1156.1114,0.204184,-388.257676,-388.247973,-388.247029,-388.29141,37.477,-2143.0053583911,-2157.3583717481,-2170.399263786,-1988.176925276 -gdb_103435,COC1(C)C2CC2C1O,2.30093,1.55058,1.34911,1.2409,77.9,-0.236,0.0786,0.3146,1096.4752,0.181217,-424.187428,-424.178154,-424.17721,-424.220764,35.92,-1962.5908733101,-1975.435355031,-1987.290255059,-1820.627629713 -gdb_103436,COC1(C)C2CN2C1C,2.19789,1.47984,1.40818,1.7225,81.65,-0.2286,0.0786,0.3073,1126.7915,0.192356,-404.298572,-404.288857,-404.287913,-404.332571,36.694,-2020.063795111,-2033.5200981071,-2045.96799414,-1871.779025848 -gdb_103437,COC1(C)C2NC2C1C,2.12577,1.51192,1.4333,2.4045,82.02,-0.2265,0.0814,0.3078,1121.8444,0.192329,-404.296941,-404.287159,-404.286215,-404.331144,36.852,-2019.0403279321,-2032.4545878251,-2044.902483858,-1870.8835705051 -gdb_103438,COC1(C)C2NC2C1O,2.36438,1.58071,1.34789,2.4258,74.61,-0.2266,0.0763,0.3029,1070.7658,0.169805,-440.225519,-440.216481,-440.215536,-440.25861,34.902,-1837.8891472851,-1849.992540877,-1861.253817391,-1702.1495379501 -gdb_103439,COC1(C)C2OC2C1C,2.14986,1.51721,1.44836,2.0598,78.05,-0.2446,0.0824,0.327,1100.8812,0.179528,-424.18081,-424.171095,-424.170151,-424.215123,36.105,-1958.4380187481,-1971.005769,-1982.860669028,-1817.087851444 -gdb_103440,COC1(C)C2OC2C1O,2.37845,1.59149,1.35579,2.393,70.61,-0.235,0.077,0.312,1050.9304,0.156799,-460.107556,-460.098516,-460.097572,-460.140739,34.329,-1776.1372416131,-1787.3508274431,-1798.0197354611,-1647.192927239 -gdb_103441,OCC1(O)C2CC2C1O,2.41659,1.54308,1.29733,2.5026,70.46,-0.2333,0.0492,0.2825,1057.6595,0.15866,-460.120692,-460.111967,-460.111023,-460.153449,34.433,-1784.3801998371,-1795.791451002,-1806.46035902,-1655.1685666291 -gdb_103442,OCC1(O)C2NC2C1O,2.41686,1.57353,1.31576,2.7111,66.55,-0.2385,0.0647,0.3032,1028.6955,0.147948,-476.164208,-476.155898,-476.154954,-476.19674,32.846,-1663.082710137,-1673.865197284,-1683.941109297,-1540.107261371 -gdb_103443,OCC1(O)C2OC2C1O,2.41796,1.58329,1.32257,1.146,62.74,-0.246,0.0524,0.2984,1010.1399,0.134884,-496.045084,-496.03678,-496.035836,-496.077697,32.287,-1600.6022665161,-1610.499965973,-1619.982881981,-1484.415210112 -gdb_103444,CC1(CO)C2C=CCN12,3.40061,1.22125,1.18839,2.3808,79.74,-0.2202,0.0065,0.2267,1139.8484,0.171381,-403.126178,-403.117689,-403.116744,-403.15901,33.18,-1912.227628479,-1924.676152021,-1935.937428535,-1776.5815179851 -gdb_103445,CC1(CO)C2CC=CC12,3.44025,1.13984,1.12129,1.4273,83.83,-0.2212,0.0232,0.2444,1205.5536,0.182718,-387.08426,-387.075394,-387.07445,-387.117396,34.465,-2034.527877561,-2047.629010463,-2059.483910491,-1892.695155836 -gdb_103446,CC1(CO)C2CN=CN12,3.53363,1.20364,1.18319,1.3521,75.27,-0.2415,-0.0037,0.2378,1125.9259,0.160173,-419.187767,-419.179394,-419.17845,-419.220563,32.123,-1802.2711089361,-1813.903243269,-1824.572151287,-1672.9797820851 -gdb_103447,CC1(CO)C2OC=NC12,3.61983,1.17654,1.16807,1.1145,71.01,-0.2414,0.0118,0.2532,1119.072,0.147683,-439.071626,-439.063137,-439.062193,-439.10484,31.648,-1741.6625246621,-1752.333315207,-1762.40922722,-1619.371060706 -gdb_103448,CCC1(C)C2CC=CC12,2.46255,1.43667,1.19956,0.1781,90.35,-0.2198,0.0223,0.2422,1190.0398,0.206238,-351.162369,-351.153302,-351.152358,-351.195885,35.707,-2219.8752108911,-2234.6279474811,-2247.668839519,-2065.166004486 -gdb_103449,CCC1(C)C2OC=NC12,2.50921,1.57406,1.2721,1.5266,77.84,-0.2356,0.0153,0.2509,1088.7415,0.171154,-403.150527,-403.141903,-403.140959,-403.183698,32.913,-1927.5068451201,-1939.8706549471,-1951.13255897,-1792.0734601771 -gdb_103450,CCC1(O)C2CC=CC12,2.61835,1.38989,1.19462,1.2066,83.16,-0.2172,0.0196,0.2368,1156.4398,0.182448,-387.088853,-387.080083,-387.079139,-387.121914,34.627,-2037.410026398,-2050.571400164,-2062.426300192,-1895.530241498 -gdb_103451,CCC1(O)C2OC=NC12,2.6669,1.50776,1.26204,2.2865,70.65,-0.2364,0.0109,0.2473,1059.1308,0.147198,-439.07403,-439.06563,-439.064686,-439.107334,31.835,-1743.1710562981,-1753.897695144,-1763.973607157,-1620.936068152 -gdb_103452,COC1(C)C2CC=CC12,2.5385,1.57766,1.31553,0.8817,83.71,-0.216,0.0249,0.2409,1091.3083,0.182031,-387.080164,-387.071293,-387.070348,-387.113274,34.214,-2031.9576006971,-2045.0555960541,-2056.909868573,-1890.108563738 -gdb_103453,COC1(C)C2OC=NC12,2.66227,1.68143,1.36729,2.5342,71.23,-0.2334,0.0186,0.252,1006.623,0.147045,-439.064193,-439.055822,-439.054877,-439.096904,31.371,-1736.9982502651,-1747.743086872,-1757.818371376,-1614.3911492821 -gdb_103454,OCC1(O)C2CC=CC12,2.79746,1.3694,1.2012,2.0942,76.57,-0.2129,0.0205,0.2334,1106.5941,0.159412,-423.011662,-423.003268,-423.002323,-423.044326,32.999,-1852.6387463301,-1864.258330483,-1874.926610992,-1723.624778457 -gdb_103455,OCC1(O)C2OC=NC12,2.91323,1.44742,1.25207,0.6921,63.71,-0.2336,0.0041,0.2377,1017.6071,0.124524,-474.99793,-474.990097,-474.989153,-475.030371,29.969,-1559.0843885491,-1568.389092001,-1577.279012004,-1449.422798236 -gdb_103456,CC1(CO)C2CCC12C,2.42623,1.3373,1.1123,1.4861,86.4,-0.2403,0.0747,0.315,1238.1404,0.204512,-388.261535,-388.251557,-388.250612,-388.295719,38.067,-2145.426915622,-2159.607364004,-2172.647628533,-1990.880861557 -gdb_103457,CC1(CO)C2CCC12O,2.48841,1.35648,1.13652,1.3592,78.98,-0.2295,0.0721,0.3015,1183.4026,0.180979,-424.188003,-424.178397,-424.177453,-424.221793,36.818,-1962.9516909851,-1975.5878397181,-1987.442739746,-1821.273336474 -gdb_103458,CC1(CO)C2COC12C,2.54385,1.32313,1.12381,0.3792,78.83,-0.2312,0.0675,0.2987,1194.5511,0.180583,-424.183051,-424.173369,-424.172425,-424.217055,36.459,-1959.844266417,-1972.432724466,-1984.287624494,-1818.300198832 -gdb_103459,CC1(CO)C2OCC12C,2.4622,1.36191,1.11744,3.0882,79.01,-0.2263,0.0679,0.2942,1194.8218,0.180476,-424.177365,-424.167609,-424.166665,-424.211445,36.477,-1956.2762502431,-1968.818272626,-1980.6731726541,-1814.779873342 -gdb_103460,CC1(CO)C2OCC12O,2.51971,1.36517,1.1323,1.5544,71.41,-0.2273,0.0573,0.2846,1146.7287,0.156826,-460.101233,-460.091822,-460.090878,-460.135128,35.28,-1772.1695022061,-1783.1502821971,-1793.819190215,-1643.6719742401 -gdb_103461,CC1(CO)N2CCC12C,2.43839,1.39787,1.16956,2.4937,82.25,-0.2312,0.0829,0.3141,1186.7074,0.193315,-404.307131,-404.297504,-404.296559,-404.341035,36.892,-2025.4346446421,-2038.94616843,-2051.393436954,-1877.090262024 -gdb_103462,CC12CCC1C2(O)CO,2.54129,1.35965,1.1058,1.0235,78.66,-0.2441,0.0596,0.3036,1195.5939,0.18106,-424.193085,-424.183349,-424.182405,-424.227325,36.65,-1966.1406917231,-1978.6952642861,-1990.5501643141,-1824.7447162621 -gdb_103463,CC12COC1C2(O)CO,2.56717,1.40278,1.1169,2.253,71.17,-0.2399,0.0544,0.2943,1146.7986,0.157638,-460.109466,-460.100383,-460.099439,-460.142905,34.445,-1777.3357838031,-1788.5223867461,-1799.191294764,-1648.552111733 -gdb_103464,CC12OCC1C2(O)CO,2.66838,1.35334,1.1365,1.5916,71.34,-0.238,0.0578,0.2959,1144.542,0.157478,-460.113649,-460.104501,-460.103557,-460.147155,34.682,-1779.9606539501,-1791.1064688081,-1801.775376826,-1651.2190249831 -gdb_103465,CCC1(C)C2CCC12C,2.23909,1.4602,1.10417,0.2166,93.06,-0.2366,0.0853,0.3219,1272.8999,0.228163,-352.339911,-352.329833,-352.328889,-352.374062,39.224,-2330.941793855,-2346.8372243341,-2361.064108382,-2163.260093893 -gdb_103466,CCC1(C)C2CCC12O,2.2696,1.48499,1.1172,1.3138,85.66,-0.2259,0.074,0.2998,1220.1548,0.204656,-388.266014,-388.256295,-388.255351,-388.299804,37.957,-2148.237528433,-2162.5805016461,-2175.621393684,-1993.4442358221 -gdb_103467,CCC1(C)C2COC12C,2.32765,1.47713,1.13276,1.4992,85.87,-0.2244,0.0829,0.3073,1220.5934,0.203911,-388.262036,-388.252128,-388.251184,-388.296133,37.773,-2145.7412976311,-2159.9656716431,-2173.006563681,-1991.1406502831 -gdb_103468,CCC1(C)C2OCC12C,2.29074,1.49363,1.11647,1.7615,85.8,-0.2246,0.0774,0.302,1226.8117,0.203895,-388.256371,-388.246373,-388.245429,-388.291074,37.741,-2142.1864591461,-2156.3543573481,-2169.395249386,-1987.966082252 -gdb_103469,CCC1(C)C2OCC12O,2.32956,1.49906,1.12337,1.1859,78.53,-0.222,0.0605,0.2826,1180.141,0.180347,-424.179697,-424.170072,-424.169128,-424.214034,36.491,-1957.739601231,-1970.3638272931,-1982.218727321,-1816.4044941431 -gdb_103470,CCC1(O)C2CCC12C,2.31528,1.45963,1.11378,1.1739,86.01,-0.2346,0.0696,0.3042,1231.2664,0.204289,-388.268037,-388.258158,-388.257213,-388.302108,38.189,-2149.50697914,-2163.749550913,-2176.789815442,-1994.890016558 -gdb_103471,CCC1(O)C2CCC12O,2.36027,1.47955,1.12341,2.1466,78.39,-0.2157,0.0587,0.2744,1180.0084,0.180924,-424.195054,-424.185639,-424.184695,-424.22868,36.644,-1967.3762569441,-1980.132259896,-1991.987159924,-1825.594990957 -gdb_103472,CCC1(O)C2COC12C,2.41047,1.47336,1.13999,2.0926,78.88,-0.2268,0.063,0.2898,1180.2181,0.180099,-424.187836,-424.178157,-424.177213,-424.22182,36.698,-1962.8468969821,-1975.437237558,-1987.292137586,-1821.290279217 -gdb_103473,CCC1(O)C2OCC12C,2.38549,1.46763,1.11573,0.683,78.78,-0.2217,0.0648,0.2865,1193.4611,0.180299,-424.182897,-424.17325,-424.172306,-424.216868,36.577,-1959.7476300311,-1972.358050895,-1984.212950923,-1818.182854649 -gdb_103474,CCC1(O)C2OCC12O,2.43198,1.48654,1.12535,1.9459,71.2,-0.219,0.0492,0.2682,1142.4754,0.156774,-460.10646,-460.097211,-460.096267,-460.140056,35.219,-1775.4494917491,-1786.5319281981,-1797.2008362161,-1646.764338592 -gdb_103475,COC1(C)C2CCC12C,2.26759,1.59411,1.18045,1.0303,86.26,-0.2337,0.0874,0.3211,1185.5728,0.203951,-388.260172,-388.250242,-388.249298,-388.294168,37.771,-2144.5716208551,-2158.782189669,-2171.823081707,-1989.9075950981 -gdb_103476,COC1(C)C2CCC12O,2.30662,1.61401,1.18597,1.0439,78.64,-0.2368,0.0734,0.3102,1136.8323,0.180277,-424.185027,-424.175342,-424.174398,-424.218784,36.662,-1961.0842242011,-1973.6707997231,-1985.525699751,-1819.3851618931 -gdb_103477,COC1(C)C2COC12C,2.39025,1.58809,1.19392,2.5252,79.29,-0.2255,0.0798,0.3052,1143.0624,0.179737,-424.175837,-424.166142,-424.165198,-424.209708,36.267,-1955.3174164911,-1967.897716923,-1979.752616951,-1813.6898902091 -gdb_103478,COC1(C)C2OCC12C,2.28826,1.65815,1.20509,1.5909,78.89,-0.221,0.0731,0.2941,1134.05,0.179883,-424.174181,-424.164442,-424.163498,-424.208157,36.209,-1954.278261587,-1966.8309516231,-1978.685851651,-1812.7166237501 -gdb_103479,COC1(C)C2OCC12O,2.31089,1.68773,1.21928,1.5097,71.63,-0.2202,0.0584,0.2786,1083.309,0.156307,-460.09671,-460.087335,-460.086391,-460.130317,34.963,-1769.3312789991,-1780.334649314,-1791.003557332,-1640.6530284411 -gdb_103480,OCC1(O)C2CCC12O,2.30571,1.46454,1.24387,1.4052,71.19,-0.2161,0.0485,0.2646,1102.7408,0.158607,-460.117971,-460.109276,-460.108331,-460.150814,34.367,-1782.6727478481,-1794.102824283,-1804.771104792,-1653.515080414 -gdb_103481,OCC1(O)C2NCC12O,2.47199,1.4879,1.12893,1.5315,67.57,-0.2041,0.0592,0.2634,1105.4076,0.146915,-476.150522,-476.141703,-476.140759,-476.183605,34.198,-1654.4946219631,-1664.957707029,-1675.033619042,-1531.864930656 -gdb_103482,OCC1(O)C2OCC12O,2.33529,1.48906,1.24571,1.6067,63.94,-0.2258,0.039,0.2647,1062.2961,0.134193,-496.028033,-496.019444,-496.0185,-496.060959,33.037,-1589.9026105571,-1599.621469949,-1609.104385957,-1473.9119644701 -gdb_103483,CC1(CO)C2CCCC12,3.1919,1.09929,1.08123,1.2325,85.28,-0.2537,0.0747,0.3284,1276.6974,0.206566,-388.289615,-388.280072,-388.279128,-388.323851,36.11,-2163.0473683421,-2177.500783139,-2190.541675177,-2008.533944745 -gdb_103484,CC1(CO)C2CCCN12,3.17852,1.17215,1.14076,2.5558,81.22,-0.2264,0.0743,0.3007,1212.4937,0.195573,-404.332559,-404.323492,-404.322548,-404.366226,34.715,-2041.3909434941,-2055.253872322,-2067.701768355,-1892.897841243 -gdb_103485,CC1(CO)C2CCOC12,2.96092,1.21392,1.11648,2.4896,78.07,-0.2292,0.0655,0.2948,1203.9262,0.182496,-424.208002,-424.198884,-424.19794,-424.241657,34.538,-1975.5012434761,-1988.4436166011,-2000.298516629,-1833.73817525 -gdb_103486,CC1(CO)C2COCC12,3.01243,1.23651,1.13349,2.4504,78.47,-0.2393,0.0719,0.3112,1182.2587,0.18279,-424.212773,-424.203767,-424.202822,-424.246053,34.313,-1978.4950889151,-1991.5077430481,-2003.3620155671,-1836.496704814 -gdb_103487,CC1(CO)C2OCOC12,3.54859,1.11935,1.10074,0.8247,70.98,-0.2466,0.0648,0.3114,1183.1351,0.158325,-460.128377,-460.119393,-460.118449,-460.162304,32.954,-1789.2026065021,-1800.451332836,-1811.120240854,-1660.725158824 -gdb_103488,CCC1(C)C2CCCC12,2.30991,1.38271,1.16213,0.172,91.85,-0.251,0.0776,0.3286,1255.9042,0.230386,-352.366784,-352.357233,-352.356289,-352.400801,37.217,-2347.804843212,-2364.0309709341,-2378.257854982,-2180.0390570441 -gdb_103489,CCC1(C)C2CCOC12,2.46869,1.40156,1.16794,1.4048,85.27,-0.2288,0.0857,0.3145,1209.199,0.206067,-388.286335,-388.276994,-388.27605,-388.320359,35.724,-2160.9891388221,-2175.5693104371,-2188.610202475,-2006.3426833171 -gdb_103490,CCC1(C)C2COCC12,2.42041,1.41923,1.18224,1.4467,85.08,-0.2417,0.0822,0.3239,1197.6682,0.206334,-388.290015,-388.280759,-388.279814,-388.323726,35.558,-2163.298371942,-2177.9318818221,-2190.972146351,-2008.4555061201 -gdb_103491,CCC1(C)C2OCOC12,2.49881,1.46709,1.21028,1.0858,78.03,-0.2428,0.0904,0.3332,1146.5776,0.181937,-424.207925,-424.198882,-424.197938,-424.241583,34.143,-1975.4529252831,-1988.4423615831,-2000.2972616111,-1833.691739584 -gdb_103492,CCC1(O)C2CCCC12,2.44368,1.34334,1.15753,1.3933,84.57,-0.2421,0.0701,0.3121,1220.8392,0.206375,-388.293631,-388.284286,-388.283342,-388.327529,36.233,-2165.5674444861,-2180.145106065,-2193.185998103,-2010.841922847 -gdb_103493,CCC1(O)C2CCOC12,2.67419,1.32398,1.15016,0.4862,77.98,-0.226,0.0722,0.2982,1185.7,0.182258,-424.212083,-424.203037,-424.202093,-424.245798,34.632,-1978.0621077051,-1991.049661478,-2002.904561506,-1836.336690019 -gdb_103494,CCC1(O)C2COCC12,2.52928,1.3975,1.1859,1.2506,77.81,-0.2436,0.0695,0.3131,1156.9953,0.182562,-424.215889,-424.206945,-424.206,-424.249188,34.468,-1980.4504069591,-1993.5019666501,-2005.356239169,-1838.463945529 -gdb_103495,CCC1(O)C2OCOC12,2.66351,1.40694,1.19741,1.1756,70.76,-0.2392,0.0639,0.3031,1117.5099,0.158047,-460.132091,-460.123266,-460.122322,-460.165949,33.057,-1791.5331749281,-1802.881675193,-1813.550583211,-1663.012429129 -gdb_103496,COC1(C)C2CCCC12,2.42904,1.49615,1.26115,1.0119,85.11,-0.2337,0.0786,0.3123,1158.7622,0.206227,-388.287007,-388.277714,-388.27677,-388.320582,35.683,-2161.4108248701,-2176.021116917,-2189.062008955,-2006.482617824 -gdb_103497,COC1(C)C2CCOC12,2.46128,1.59654,1.31124,0.8103,77.88,-0.215,0.082,0.297,1091.5263,0.182138,-424.203784,-424.194666,-424.193721,-424.237309,34.186,-1972.8544105141,-1985.7967836391,-1997.651056158,-1831.0097661181 -gdb_103498,COC1(C)C2COCC12,2.53018,1.51635,1.27255,2.2633,78.45,-0.2297,0.0772,0.3069,1112.2189,0.18195,-424.204465,-424.195318,-424.194374,-424.238109,34.095,-1973.2817441431,-1986.205919507,-1998.060819535,-1831.5117733181 -gdb_103499,COC1(C)C2OCOC12,2.55686,1.6157,1.31807,1.7538,70.89,-0.2216,0.0806,0.3022,1049.6305,0.157781,-460.119237,-460.110305,-460.109361,-460.152709,32.742,-1783.4671742421,-1794.748531044,-1805.417439062,-1654.704209969 -gdb_103500,OCC1(O)C2CCCC12,2.6423,1.28556,1.14354,0.9491,77.49,-0.246,0.0647,0.3107,1185.0565,0.183313,-424.21579,-424.206707,-424.205762,-424.249735,34.598,-1980.3882835681,-1993.352619508,-2005.206892027,-1838.807192952 -gdb_103501,OCC1(O)C2CCOC12,2.87797,1.29486,1.14986,2.2111,71.15,-0.2207,0.0621,0.2828,1139.1407,0.159106,-460.133978,-460.125289,-460.124345,-460.167188,33.079,-1792.7172844111,-1804.1511259001,-1814.820033918,-1663.7899127801 -gdb_103502,OCC1(O)C2COCC12,2.68313,1.38867,1.19853,1.0116,71.01,-0.2394,0.0621,0.3015,1103.0034,0.159531,-460.138921,-460.130361,-460.129416,-460.171897,32.836,-1795.8190613981,-1807.333851548,-1818.002132057,-1666.744852661 -gdb_103503,OCC1(O)C2OCOC12,2.90891,1.3525,1.18906,1.5744,63.63,-0.2369,0.0628,0.2996,1075.6721,0.135366,-496.055709,-496.047469,-496.046525,-496.088633,31.181,-1607.2695496411,-1617.207409674,-1626.690325682,-1491.277648536 -gdb_103504,CC1(CO)C=CC2CC12,2.98231,1.31234,1.18487,1.4843,83.1,-0.2246,0.0242,0.2488,1148.7985,0.182564,-387.082591,-387.073734,-387.07279,-387.115569,34.752,-2033.48056504,-2046.587345523,-2058.442245551,-1891.548696893 -gdb_103505,CC1(CO)C=CC2CN12,3.00132,1.37278,1.22828,0.5687,79.66,-0.2193,0.0148,0.2341,1104.3618,0.17071,-403.122273,-403.113574,-403.11263,-403.155103,33.918,-1909.7772058341,-1922.0939524861,-1933.355856509,-1774.129840322 -gdb_103506,CC1(CO)C=CC2NC12,3.03222,1.32178,1.19056,2.7647,79.61,-0.2295,0.0166,0.2461,1124.6296,0.171181,-403.121328,-403.112607,-403.111662,-403.154249,33.912,-1909.1842098291,-1921.4871512831,-1932.748427797,-1773.593947636 -gdb_103507,CC1(CO)C=CC2OC12,3.068,1.32773,1.19717,2.7635,75.39,-0.2439,0.0027,0.2466,1102.9248,0.158474,-423.005003,-422.996379,-422.995435,-423.037897,33.141,-1848.4601638991,-1859.935420982,-1870.604329,-1719.590523096 -gdb_103508,CC1(CO)N=CN2CC12,3.14506,1.36494,1.23601,2.3813,75.07,-0.2492,-0.0095,0.2397,1080.1396,0.160089,-419.187013,-419.178731,-419.177786,-419.219484,32.239,-1801.79796715,-1813.487204802,-1824.1554853111,-1672.3026998741 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-gdb_103557,CC1C(=O)CC1(C)CO,2.59217,1.16243,0.99538,3.6868,79.06,-0.2347,-0.0129,0.2219,1286.0556,0.179494,-424.23767,-424.227468,-424.226524,-424.272695,37.622,-1994.1181804881,-2006.380333857,-2018.235233885,-1853.214799592 -gdb_103558,CC1C(=O)CC1(O)CO,2.7548,1.17935,0.99728,4.6419,72.28,-0.2352,-0.0143,0.2209,1240.9587,0.156041,-460.168063,-460.158214,-460.15727,-460.202885,36.196,-1814.1059286761,-1824.811859725,-1835.480767743,-1686.190101553 -gdb_103559,CC1C(=O)NC1(C)CO,2.51051,1.22501,1.01283,2.2027,75.52,-0.2477,0.024,0.2717,1252.9311,0.169069,-440.312046,-440.302057,-440.301113,-440.346785,36.829,-1892.1856185281,-1903.692251061,-1914.954155084,-1757.4801440251 -gdb_103560,CC1C(=O)OC1(C)CO,2.46513,1.29573,1.04502,3.1471,71.31,-0.2715,0.0068,0.2783,1211.8999,0.157317,-460.199198,-460.189652,-460.188707,-460.233446,35.124,-1833.6434213911,-1844.5394876671,-1855.2077681761,-1705.367404102 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-gdb_103565,CCC1(C)NC(=O)C1O,2.36414,1.2109,1.13636,2.9956,75.69,-0.2486,0.021,0.2696,1230.0921,0.16862,-440.311963,-440.301779,-440.300835,-440.347043,37.12,-1892.133535281,-1903.5178035591,-1914.7797075821,-1757.642041347 -gdb_103566,CCC1(C)OC(=N)C1C,2.31165,1.2381,1.12351,2.9065,83.66,-0.255,0.0329,0.2878,1274.0361,0.192522,-404.370872,-404.360769,-404.359825,-404.405612,37.733,-2065.4326958111,-2078.645525315,-2091.093421348,-1917.6129107171 -gdb_103567,CCC1(C)OC(=N)C1N,2.2898,1.25516,1.14537,1.7835,80.19,-0.2439,0.0239,0.2678,1242.6525,0.181618,-420.414899,-420.404792,-420.403847,-420.449761,37.41,-1944.4558632101,-1956.777002425,-1968.631274944,-1803.0900081811 -gdb_103568,CCC1(C)OC(=N)C1O,2.33547,1.25837,1.17253,1.751,76.6,-0.2663,0.0159,0.2822,1211.8205,0.168605,-440.294187,-440.284161,-440.283217,-440.329035,36.674,-1880.9789352971,-1892.462349997,-1903.72425402,-1746.341859275 -gdb_103569,CCC1(C)OC(=O)C1C,2.31776,1.23991,1.12363,4.2532,78.48,-0.2637,0.0158,0.2795,1254.1797,0.180511,-424.275437,-424.265485,-424.264541,-424.310092,36.707,-2017.8173128911,-2030.23634351,-2042.0912435381,-1876.681753665 -gdb_103570,CCC1(C)OC(=O)C1N,2.29596,1.25584,1.14226,3.2667,75.03,-0.2422,0.007,0.2491,1224.3067,0.169761,-440.31857,-440.308692,-440.307748,-440.353176,36.331,-1896.2794872441,-1907.855773276,-1919.1176772991,-1761.490554044 -gdb_103571,CCC1(C)OC(=O)C1O,2.34162,1.26248,1.16859,2.8787,71.51,-0.2665,-0.0009,0.2656,1193.2879,0.156491,-460.196438,-460.186496,-460.185552,-460.23145,35.677,-1831.9114965511,-1842.559069263,-1853.227977281,-1704.114896138 -gdb_103572,CCC1(O)CC(=O)C1C,2.32878,1.20033,1.09073,3.0339,78.8,-0.2354,-0.0154,0.2201,1266.7012,0.179267,-424.243421,-424.233276,-424.232332,-424.27822,37.806,-1997.7269847471,-2010.024906129,-2021.879806157,-1856.681786817 -gdb_103573,CCC1(O)CC(=O)C1O,2.35345,1.23154,1.14617,2.8163,71.57,-0.2494,-0.0302,0.2192,1197.5656,0.155745,-460.166095,-460.156199,-460.155255,-460.200623,36.518,-1812.8709909641,-1823.5474290901,-1834.2163371081,-1684.770676195 -gdb_103574,CN1C(=O)CC1(C)CO,2.49393,1.26066,1.10418,2.4474,76.25,-0.2412,0.0349,0.2761,1203.3978,0.168878,-440.31005,-440.299886,-440.298942,-440.345145,36.532,-1890.933110564,-1902.329929022,-1913.591833045,-1756.451029265 -gdb_103575,COC1(C)CC(=O)C1C,2.28609,1.2696,1.17129,3.4238,79.49,-0.2355,-0.0134,0.2221,1224.3385,0.178922,-424.232748,-424.222564,-424.22162,-424.267687,37.432,-1991.0295811901,-2003.303029721,-2015.157929749,-1850.0722345201 -gdb_103576,COC1(C)CC(=O)C1O,2.24814,1.32695,1.22601,4.2532,72.19,-0.2302,-0.0218,0.2084,1158.0983,0.155774,-460.156076,-460.146323,-460.145379,-460.190422,35.927,-1806.5839782931,-1817.350150206,-1828.019058224,-1678.3694568861 -gdb_103577,OCC1(O)CC(=O)C1O,2.47142,1.24586,1.14662,2.6071,64.57,-0.2485,-0.0314,0.2171,1138.7869,0.132774,-496.090406,-496.080964,-496.08002,-496.124504,34.773,-1629.0422294141,-1638.225823629,-1647.708739637,-1513.7870238751 -gdb_103578,CC1(CO)CC(=O)C=C1,3.30072,1.06289,1.02302,3.7937,78.28,-0.2352,-0.042,0.1932,1243.7823,0.158258,-423.061016,-423.051908,-423.050964,-423.095127,34.086,-1883.6088255161,-1894.7803682431,-1905.449276261,-1755.502863166 -gdb_103579,CC1(CO)NC(=O)C=C1,2.85435,1.21606,1.08548,2.9764,74.56,-0.2477,-0.0342,0.2135,1173.6875,0.147751,-439.130971,-439.122226,-439.121281,-439.16418,33.327,-1778.902046267,-1789.412194508,-1799.487479012,-1656.607444766 -gdb_103580,CC1(CO)OC(=N)C=C1,2.77456,1.30966,1.13405,3.9099,76.7,-0.2469,-0.0387,0.2082,1143.6362,0.147486,-439.108863,-439.100281,-439.099337,-439.141934,32.829,-1765.0290772951,-1775.641509503,-1785.717421516,-1642.647879552 -gdb_103581,CC1(CO)OC(=O)C=C1,2.80176,1.30092,1.13152,3.8761,70.83,-0.2737,-0.0498,0.2239,1124.6351,0.135349,-459.014109,-459.005687,-459.004743,-459.047062,31.836,-1717.8410280041,-1727.665308908,-1737.148224916,-1602.123348332 -gdb_103582,CCC1(C)CC(=O)C=C1,3.1813,1.04452,1.01176,3.7141,85.42,-0.2345,-0.0434,0.1911,1310.6543,0.181765,-387.137018,-387.127704,-387.12676,-387.171429,35.342,-2067.6339973831,-2080.4540062531,-2092.308906281,-1926.6013496331 -gdb_103583,CCC1(C)NC(=O)C=C1,2.81407,1.19391,1.06809,4.3977,81.72,-0.24,-0.0253,0.2147,1237.3994,0.170705,-403.207672,-403.198461,-403.197517,-403.241488,35.018,-1963.365846925,-1975.3613089691,-1986.623212992,-1828.337205287 -gdb_103584,CCC1(C)OC(=O)C=C1,2.76792,1.26719,1.11406,4.7134,77.88,-0.2649,-0.041,0.2239,1188.415,0.158365,-423.090085,-423.081218,-423.080274,-423.123497,33.521,-1901.8498846371,-1913.172657033,-1923.841565051,-1773.305293496 -gdb_103585,CCC1(O)CC(=O)C=C1,3.38691,1.04938,1.01527,2.4567,78.3,-0.241,-0.0542,0.1867,1265.0034,0.158029,-423.064919,-423.055846,-423.054902,-423.099069,34.231,-1886.057993143,-1897.251498685,-1907.9204067031,-1757.976503644 -gdb_103586,COC1(C)CC(=O)C=C1,3.40369,1.08069,1.04566,4.03,78.84,-0.2395,-0.0502,0.1893,1240.2549,0.157581,-423.051977,-423.042851,-423.041907,-423.086257,33.883,-1877.9367716651,-1889.09701923,-1899.765927248,-1749.936858336 -gdb_103587,COC1(C)OC(=N)C=C1,2.90136,1.31255,1.17032,3.1606,76.67,-0.255,-0.0379,0.2171,1138.155,0.146502,-439.103493,-439.094696,-439.093752,-439.136918,32.938,-1761.6593539651,-1772.136871738,-1782.212783751,-1639.500294408 -gdb_103588,COC1(C)OC(=O)C=C1,2.92946,1.30603,1.16774,3.9864,70.68,-0.2701,-0.0494,0.2207,1118.7042,0.134327,-459.007936,-458.999287,-458.998343,-459.041262,31.977,-1713.967414947,-1723.649251308,-1733.132167316,-1598.483796132 -gdb_103589,OCC1(O)CC(=O)C=C1,3.51263,1.06938,1.02856,4.5997,71.08,-0.2392,-0.0466,0.1926,1198.6403,0.134978,-458.98926,-458.980627,-458.979683,-459.022716,32.554,-1702.2480568631,-1711.939933368,-1721.422849376,-1586.846014218 -gdb_103590,CC1(CC(C1)(C)CO)C,2.66224,1.09355,0.94008,1.4271,88.75,-0.256,0.066,0.322,1409.489,0.226571,-389.49121,-389.480445,-389.479501,-389.526629,41.261,-2289.2074252831,-2304.6711295701,-2318.898013618,-2122.0653830611 -gdb_103591,CC1(C)CC(C)(CO)O1,2.60721,1.22684,1.04276,2.5525,81.66,-0.2443,0.0706,0.3149,1290.3158,0.202957,-425.430448,-425.420121,-425.419177,-425.46507,39.489,-2114.7454905761,-2128.7063108081,-2141.747202846,-1960.2182617811 -gdb_103592,CC1(CC(C1)(CO)O)C,2.80837,1.09871,0.95574,2.4225,81.47,-0.2549,0.0587,0.3136,1354.2229,0.203261,-425.422377,-425.412083,-425.411138,-425.456858,39.841,-2109.6808654371,-2123.6623934661,-2136.702657995,-1955.0651578731 -gdb_103593,CC1(O)CC(C)(CO)C1,2.69333,1.10396,0.94832,1.7643,81.77,-0.2499,0.068,0.318,1355.5331,0.202816,-425.419708,-425.409184,-425.40824,-425.45498,40.193,-2108.0060439161,-2121.843244875,-2134.884136913,-1953.8866959711 -gdb_103594,CC1(O)CC(O)(CO)C1,3.30672,1.04945,0.96103,3.652,75.16,-0.2427,0.0556,0.2983,1313.5823,0.180032,-461.352585,-461.342761,-461.341817,-461.386519,38.246,-1929.5525244601,-1942.051248722,-1953.90614875,-1787.7085075731 -gdb_103595,CCC1(CC(C1)(C)C)C,2.67621,1.06674,0.92807,0.0368,95.96,-0.2687,0.0729,0.3416,1476.8186,0.250108,-353.568078,-353.557144,-353.5562,-353.603498,42.47,-2473.7760199441,-2490.9114082071,-2506.324284265,-2293.5196671311 -gdb_103596,CCC1(C)CC(C)(C)O1,2.61612,1.18367,1.01151,1.4033,88.93,-0.2374,0.0753,0.3126,1367.0123,0.225822,-389.505566,-389.494733,-389.493788,-389.540775,41.301,-2298.2159444871,-2313.6369781621,-2327.863234701,-2130.9421253751 -gdb_103597,CCC1(C)CC(C)(O)C1,2.65182,1.12796,0.9594,1.3074,89.09,-0.2503,0.0711,0.3214,1399.8286,0.226228,-389.497368,-389.486663,-389.485719,-389.532229,41.523,-2293.0716257051,-2308.5729805321,-2322.79986458,-2125.579433461 -gdb_103598,CCC1(CC(C1)(C)C)O,2.93307,1.0471,0.93791,1.3382,89.1,-0.2494,0.0678,0.3172,1433.736,0.226212,-389.498733,-389.488007,-389.487063,-389.533681,41.508,-2293.9281754901,-2309.416352628,-2323.643236676,-2126.490576529 -gdb_103599,CCC1(O)CC(C)(O)C1,3.03263,1.04611,0.94236,0.3898,82.02,-0.2482,0.0667,0.3149,1382.714,0.202633,-425.427418,-425.416976,-425.416032,-425.46203,40.372,-2112.8441383061,-2126.732795003,-2139.773687041,-1958.3106344211 -gdb_103600,CC1(CC(C1)(C)OC)C,2.79671,1.11033,0.96202,1.0229,89.37,-0.2404,0.0784,0.3187,1399.9614,0.225871,-389.486841,-389.476091,-389.475147,-389.521984,41.119,-2286.4658384621,-2301.9389553841,-2316.165839432,-2119.150603756 -gdb_103601,COC1(C)CC(C)(O)C1,2.739,1.23388,1.02755,2.4339,82.33,-0.2437,0.0733,0.317,1292.4725,0.202666,-425.417417,-425.407187,-425.406242,-425.451605,39.641,-2106.5684207971,-2120.5901094021,-2133.630373931,-1951.7688530961 -gdb_103602,CC1(CO)CC(O)C1=O,2.67496,1.26414,1.10297,2.2141,71.8,-0.2377,-0.0417,0.196,1173.6303,0.157068,-460.160101,-460.150422,-460.149477,-460.194559,35.591,-1809.1097020181,-1819.922309597,-1830.590590106,-1680.9654616191 -gdb_103603,CC1CC(C)(CO)C1=O,2.52878,1.24619,1.07728,3.2468,79,-0.2407,-0.0264,0.2142,1248.907,0.180515,-424.242702,-424.232698,-424.231754,-424.277485,36.882,-1997.2758057761,-2009.6622059271,-2021.5171059551,-1856.2205677021 -gdb_103604,CC1CC(O)(CO)C1=O,2.71138,1.23622,1.06365,2.2154,71.99,-0.2309,-0.0341,0.1968,1213.9086,0.157166,-460.16834,-460.15875,-460.157806,-460.202896,35.306,-1814.2797486691,-1825.148204549,-1835.817112567,-1686.197004152 -gdb_103605,CC1NC(C)(CO)C1=O,2.48565,1.27157,1.11839,3.0691,75.72,-0.2396,-0.0319,0.2077,1213.47,0.168977,-440.284413,-440.274534,-440.27359,-440.318951,36.412,-1874.845662331,-1886.4213208541,-1897.683224877,-1740.0140585191 -gdb_103606,CC1OC(C)(CO)C1=O,2.22394,1.36365,1.12655,1.624,72.38,-0.2502,-0.0345,0.2157,1188.8397,0.156118,-460.167307,-460.157445,-460.1565,-460.202104,35.637,-1813.6315318721,-1824.3293053041,-1834.997585813,-1685.700017024 -gdb_103607,CCC1(C)CC(C)C1=O,2.453,1.12092,1.03776,2.5561,86.2,-0.2286,-0.0132,0.2154,1358.8952,0.203302,-388.316534,-388.305959,-388.305014,-388.352117,38.797,-2179.9392831131,-2193.7451086221,-2206.785373151,-2026.2711141391 -gdb_103608,CCC1(C)CC(O)C1=O,2.63639,1.19795,1.03012,2.289,78.84,-0.2429,-0.0268,0.2161,1274.442,0.1798,-424.237834,-424.227549,-424.226605,-424.272857,37.6,-1994.2210919641,-2006.4311620861,-2018.286062114,-1853.3164560501 -gdb_103609,CCC1(C)CN(C)C1=O,2.56316,1.20129,1.07408,3.3287,84.34,-0.2386,0.0409,0.2795,1295.0906,0.192768,-404.385723,-404.37527,-404.374326,-404.421041,37.51,-2074.75183197,-2087.7450333241,-2100.192929357,-1927.2947470781 -gdb_103610,CCC1(C)NC(C)C1=O,2.34343,1.20037,1.07115,2.46,83.12,-0.2347,-0.0194,0.2153,1309.8613,0.191832,-404.359943,-404.349509,-404.348565,-404.39529,38.204,-2058.57464995,-2071.5797739751,-2084.027670008,-1911.135762819 -gdb_103611,CCC1(C)OC(C)C1=O,2.23709,1.29587,1.10839,1.1331,79.46,-0.2441,-0.0255,0.2186,1260.002,0.179096,-424.244441,-424.234092,-424.233148,-424.279865,37.373,-1998.3670439271,-2010.536953473,-2022.3918535011,-1857.714039122 -gdb_103612,CCC1(O)CC(C)C1=O,2.61988,1.18658,1.0487,1.4326,79.13,-0.2265,-0.0251,0.2014,1288.5604,0.179681,-424.242017,-424.231745,-424.230801,-424.277371,37.601,-1996.845962111,-2009.06418985,-2020.919089878,-1856.149031676 -gdb_103613,CCC1(O)CC(O)C1=O,2.7943,1.19206,1.02215,1.9317,71.93,-0.2374,-0.0355,0.2019,1238.5413,0.156018,-460.162789,-460.152734,-460.15179,-460.197707,36.48,-1810.7964462101,-1821.3731104051,-1832.0420184231,-1682.940859951 -gdb_103614,CCC1(O)CN(C)C1=O,2.69079,1.20358,1.07159,2.5013,77.16,-0.2397,0.0281,0.2679,1254.9442,0.168971,-440.311366,-440.301071,-440.300127,-440.346635,36.457,-1891.7589124081,-1903.073527187,-1914.33543121,-1757.386017675 -gdb_103615,CN1CC(C)(CO)C1=O,2.59338,1.26081,1.09893,4.2008,77.09,-0.2497,0.0287,0.2784,1218.5909,0.169992,-440.310772,-440.300859,-440.299914,-440.345459,35.623,-1891.386172062,-1902.9404952791,-1914.201771793,-1756.648067091 -gdb_103616,CN1CC(O)(CO)C1=O,2.76812,1.25932,1.0832,3.4464,70.11,-0.2384,0.0221,0.2605,1182.0945,0.146706,-476.236562,-476.227105,-476.226161,-476.270905,34.015,-1708.485496323,-1718.548230647,-1728.62414266,-1586.646466356 -gdb_103617,COC1(C)CC(C)C1=O,2.56164,1.2354,1.09583,2.0105,79.64,-0.2206,-0.0227,0.1979,1257.3392,0.179145,-424.2312,-424.220813,-424.219869,-424.266578,37.393,-1990.0581972581,-2002.2042614621,-2014.05916149,-1849.3763270391 -gdb_103618,COC1(C)CC(O)C1=O,2.70983,1.24861,1.0739,2.1937,72.41,-0.2331,-0.034,0.1991,1203.8972,0.155735,-460.151608,-460.141564,-460.140619,-460.186364,36.115,-1803.7802680811,-1814.3638348751,-1825.0321153841,-1675.8230253641 -gdb_103619,COC1(C)CN(C)C1=O,2.62918,1.24982,1.11655,2.5526,77.73,-0.2288,0.0304,0.2592,1227.0863,0.168742,-440.299269,-440.28903,-440.288086,-440.334418,36.047,-1884.167936035,-1895.5176913181,-1906.779595341,-1749.7197402221 -gdb_103620,OCC1(O)CC(O)C1=O,2.83743,1.23695,1.04495,1.4193,64.83,-0.2395,-0.0442,0.1954,1164.624,0.133507,-496.088825,-496.079411,-496.078467,-496.123193,34.215,-1628.0501376851,-1637.251302152,-1646.73421816,-1512.9643595761 -gdb_103621,CC1(CO)CC(O)C1O,2.68616,1.15888,0.9833,2.0299,74.08,-0.2495,0.0523,0.3018,1275.1079,0.180451,-461.342069,-461.331891,-461.330947,-461.376849,38.116,-1922.9536398161,-1935.230225892,-1947.08512592,-1781.6404955431 -gdb_103622,CC1C(O)CC1(C)CO,2.55049,1.15673,0.9684,1.572,81.04,-0.2514,0.0646,0.316,1329.1285,0.203672,-425.413546,-425.403055,-425.40211,-425.448246,39.796,-2104.1393334581,-2117.997242214,-2131.037506743,-1949.661050365 -gdb_103623,CC1C(O)CC1(O)CO,2.64516,1.21446,1.07423,3.7583,74.71,-0.2436,0.0545,0.298,1228.1734,0.180798,-461.347901,-461.337998,-461.337054,-461.382114,37.719,-1926.6132723041,-1939.0624233551,-1950.917323383,-1784.9443304281 -gdb_103624,CC1CC(C)(CO)C1C,2.06802,1.22347,1.13897,1.5217,88.09,-0.2546,0.068,0.3226,1320.061,0.227284,-389.485729,-389.474968,-389.474024,-389.5207,40.994,-2285.7680484541,-2301.2342627771,-2315.461146825,-2118.3448822 -gdb_103625,CC1CC(C)(CO)C1O,2.15704,1.22541,1.15713,1.5799,81.23,-0.2483,0.0604,0.3086,1267.7392,0.203454,-425.413314,-425.402646,-425.401702,-425.448469,39.882,-2103.9937513701,-2117.7405910331,-2130.781483071,-1949.8009848721 -gdb_103626,CC1CC(O)(CO)C1C,2.16064,1.24072,1.14337,2.483,80.89,-0.2526,0.0637,0.3163,1267.8799,0.203929,-425.418716,-425.40838,-425.407436,-425.45323,39.509,-2107.3835549881,-2121.3387276391,-2134.3796196771,-1952.788555221 -gdb_103627,CC1CC(O)(CO)C1O,2.2781,1.22176,1.15419,2.9123,74.07,-0.247,0.0548,0.3018,1224.2447,0.180529,-461.344137,-461.334038,-461.333094,-461.378577,38.214,-1924.2513284281,-1936.5774877151,-1948.4323877431,-1782.724831095 -gdb_103628,CC1N(C)CC1(O)CO,2.59099,1.16023,0.98007,2.1006,79.14,-0.2231,0.0673,0.2904,1323.7085,0.192106,-441.459625,-441.449368,-441.448424,-441.494409,38.395,-1984.4501493251,-1997.565714934,-2010.013610967,-1836.4019509551 -gdb_103629,CC1OC(C)(CO)C1C,2.11533,1.30376,1.18933,2.662,81.13,-0.2433,0.0731,0.3164,1248.7644,0.203707,-425.42216,-425.411799,-425.410855,-425.457025,39.045,-2109.5446959841,-2123.48418091,-2136.5250729481,-1955.169951876 -gdb_103630,CC1OC(C)(CO)C1O,2.16334,1.31327,1.21124,1.7317,74.2,-0.2514,0.0482,0.2996,1197.0585,0.180264,-461.34782,-461.337758,-461.336813,-461.382414,37.704,-1926.5624440751,-1938.911821195,-1950.766093714,-1785.132583128 -gdb_103631,CCC1(C)CC(C)C1C,2.06399,1.19181,1.12529,0.095,95.32,-0.2668,0.0761,0.3429,1381.53,0.250714,-353.562889,-353.551951,-353.551006,-353.597938,42.221,-2470.519875743,-2487.6527539701,-2503.065002519,-2290.0307170911 -gdb_103632,CCC1(C)CC(C)C1O,2.11797,1.20021,1.14482,1.3986,88.11,-0.2451,0.0644,0.3095,1328.9511,0.227172,-389.491185,-389.480404,-389.47946,-389.526277,41.041,-2289.191737558,-2304.6454017011,-2318.872285749,-2121.8444998931 -gdb_103633,CCC1(C)CC(O)C1C,2.05018,1.26638,1.17258,1.2174,88.59,-0.2486,0.0733,0.3219,1302.1101,0.227191,-389.490383,-389.479703,-389.478759,-389.52511,40.992,-2288.6884753401,-2304.2055178921,-2318.43240194,-2121.1121968901 -gdb_103634,CCC1(C)CC(O)C1O,2.54389,1.1246,1.05231,1.1909,81.19,-0.2465,0.0589,0.3054,1316.5276,0.203977,-425.419213,-425.408817,-425.407872,-425.45411,39.396,-2107.6954269611,-2121.6129490721,-2134.653213601,-1953.3407631411 -gdb_103635,CCC1(C)OC(C)C1C,2.13632,1.22496,1.16275,1.568,88.46,-0.2367,0.0772,0.3138,1325.7426,0.22658,-389.497598,-389.486721,-389.485777,-389.533349,40.815,-2293.215952775,-2308.609376054,-2322.836260102,-2126.282243541 -gdb_103636,CCC1(C)OC(C)C1O,2.18594,1.23569,1.18529,0.4516,81.42,-0.2453,0.0552,0.3005,1272.3828,0.203023,-425.424292,-425.413659,-425.412715,-425.459741,39.582,-2110.8825451721,-2124.65134765,-2137.692239688,-1956.87426632 -gdb_103637,CCC1(O)CC(C)C1C,2.11694,1.21462,1.13201,1.2551,88.3,-0.2483,0.0733,0.3216,1331.0814,0.226733,-389.493877,-389.483054,-389.482109,-389.528944,41.285,-2290.880991786,-2306.308300551,-2320.53455709,-2123.518066396 -gdb_103638,CCC1(O)CC(C)C1O,2.20705,1.2138,1.16117,1.0321,81.38,-0.2452,0.0645,0.3097,1277.7624,0.203069,-425.420495,-425.409766,-425.408822,-425.455614,40.192,-2108.4998934991,-2122.208455113,-2135.249347151,-1954.2845366771 -gdb_103639,CCC1(O)CC(O)C1C,2.11338,1.27993,1.18027,1.9785,81.57,-0.2452,0.0731,0.3183,1254.2694,0.203355,-425.421143,-425.410655,-425.409711,-425.455727,39.961,-2108.906519331,-2122.7663106141,-2135.807202652,-1954.3554451941 -gdb_103640,CCC1(O)CC(O)C1O,2.69648,1.12748,1.04506,1.0668,74.21,-0.2483,0.0536,0.3018,1276.2955,0.17991,-461.348083,-461.337805,-461.336861,-461.383047,38.473,-1926.7274789421,-1938.9413141181,-1950.7962141461,-1785.529796325 -gdb_103641,COC1(C)CC(C)C1C,2.46935,1.16582,1.07402,1.0142,89,-0.24,0.0789,0.3189,1347.3186,0.226508,-389.484775,-389.473984,-389.47304,-389.519887,40.764,-2285.1694048681,-2300.6167939211,-2314.843677969,-2117.834717383 -gdb_103642,COC1(C)CC(C)C1O,2.11785,1.34637,1.27442,2.5194,81.48,-0.2394,0.0752,0.3146,1213.8945,0.203415,-425.414193,-425.403792,-425.402848,-425.448855,39.228,-2104.5453317811,-2118.459716347,-2131.500608385,-1950.0432033461 -gdb_103643,COC1(C)CC(O)C1C,2.05576,1.41398,1.28375,2.5353,81.84,-0.2444,0.0713,0.3157,1197.3273,0.203368,-425.412449,-425.402109,-425.401165,-425.446926,39.188,-2103.4509560851,-2117.4036187001,-2130.444510738,-1948.832738485 -gdb_103644,COC1(C)CC(O)C1O,2.5973,1.21682,1.11897,3.3521,74.27,-0.2432,0.0717,0.3149,1221.5042,0.18036,-461.342148,-461.332326,-461.331382,-461.376438,37.297,-1923.0032130271,-1935.5031923071,-1947.358092335,-1781.3825893441 -gdb_103645,OCC1(O)CC(O)C1O,2.8329,1.13196,1.04324,2.4821,67.19,-0.2484,0.05,0.2984,1219.3024,0.156926,-497.271149,-497.261242,-497.260297,-497.30584,36.817,-1742.1174686871,-1752.786376705,-1763.454657214,-1613.8634142131 -gdb_103646,CC1(CO)CC(O)C=C1,3.32263,1.05016,0.99685,2.19,79.98,-0.248,0.0135,0.2615,1286.4828,0.181584,-424.231004,-424.221304,-424.22036,-424.265574,36.659,-1989.9352054941,-2002.512368381,-2014.3672684091,-1848.746308003 -gdb_103647,CC1CC(C)(CO)C=C1,3.16109,0.99554,0.98998,1.2958,87.61,-0.234,0.029,0.263,1377.207,0.204905,-388.306209,-388.296234,-388.29529,-388.340809,37.957,-2173.4602526881,-2187.6425835971,-2200.683475635,-2019.1752423671 -gdb_103648,CC1CC(O)(CO)C=C1,3.38126,1.00163,0.9839,2.6688,80.25,-0.2472,0.0073,0.2545,1333.9263,0.181898,-424.239216,-424.229797,-424.228852,-424.273236,36.267,-1995.0883094021,-2007.8418023181,-2019.6960748371,-1853.554281961 -gdb_103649,CC1OC(C)(CO)C=C1,2.46991,1.36004,1.11227,2.5428,80.45,-0.2349,0.009,0.2439,1207.0375,0.181151,-424.2387,-424.22924,-424.228296,-424.272698,36.154,-1994.7645147581,-2007.492279805,-2019.347179833,-1853.2166821191 -gdb_103650,CCC1(C)CC(C)C=C1,3.09527,0.97766,0.9768,0.1312,94.76,-0.235,0.0273,0.2624,1446.6774,0.228315,-352.382685,-352.372504,-352.37156,-352.417512,39.256,-2357.782863821,-2373.6136608731,-2387.840544921,-2190.525359943 -gdb_103651,CCC1(C)CC(O)C=C1,2.50485,1.1793,1.08068,1.769,86.88,-0.2486,0.0103,0.2589,1294.9304,0.205166,-388.307181,-388.297306,-388.296362,-388.341906,37.881,-2174.0701914361,-2188.3152732451,-2201.356165283,-2019.8636197401 -gdb_103652,CCC1(C)OC(C)C=C1,2.47069,1.29643,1.08122,1.2496,87.82,-0.2295,0.0185,0.2481,1282.7575,0.203904,-388.313488,-388.303504,-388.30256,-388.348117,37.994,-2178.0278906991,-2192.204574027,-2205.245466065,-2023.761078139 -gdb_103653,CCC1(O)CC(C)C=C1,3.33178,0.98946,0.97062,1.1741,87.75,-0.2448,0.014,0.2588,1402.3828,0.204577,-388.311927,-388.301912,-388.300968,-388.346539,38.223,-2177.0483491501,-2191.205579699,-2204.246471737,-2022.770868937 -gdb_103654,CCC1(O)CC(O)C=C1,3.38114,0.9883,0.97167,2.5643,80.08,-0.2509,0.0014,0.2523,1345.682,0.181222,-424.235547,-424.225857,-424.224913,-424.269984,36.903,-1992.7859788811,-2005.3694168581,-2017.224316886,-1851.5136226931 -gdb_103655,COC1(C)CC(C)C=C1,3.13588,1.03037,1.02505,1.058,88.24,-0.2418,0.0201,0.2619,1364.5998,0.204319,-388.300101,-388.290141,-388.289197,-388.334892,37.7,-2169.627427716,-2183.81917126,-2196.860063298,-2015.462271614 -gdb_103656,COC1(C)CC(O)C=C1,2.43872,1.39352,1.23094,2.5618,79.8,-0.2493,0.0013,0.2506,1154.4626,0.181505,-424.226456,-424.217045,-424.2161,-424.260364,35.996,-1987.0812945621,-1999.8398075501,-2011.694080069,-1845.4769861131 -gdb_103657,COC1(C)OC(C)C=C1,2.51298,1.42259,1.17486,0.7046,80.47,-0.2482,0.0127,0.261,1179.259,0.180201,-424.23673,-424.227067,-424.226123,-424.27106,36.26,-1993.5283220281,-2006.128702748,-2017.983602776,-1852.188822377 -gdb_103658,OCC1(O)CC(O)C=C1,3.43987,1.00592,0.9885,3.4388,73,-0.2452,0.0088,0.254,1275.9932,0.158249,-460.160453,-460.151207,-460.150262,-460.194557,35.166,-1809.3305851861,-1820.414904162,-1831.083184671,-1680.964206601 -gdb_103659,CCC1(C)CC(O1)=NC,2.94443,1.01107,0.91587,2.504,85.95,-0.2423,0.0365,0.2788,1433.6361,0.191961,-404.364297,-404.353945,-404.353,-404.399894,37.651,-2061.3068241361,-2074.3634038991,-2086.810672423,-1914.0248142551 -gdb_103660,CN=C1CC(C)(CO)O1,2.96871,1.03649,0.9313,1.088,78.72,-0.2502,0.0277,0.2779,1363.1343,0.168872,-440.287635,-440.277717,-440.276773,-440.322718,36.04,-1876.8674963291,-1888.4186820011,-1899.680586024,-1742.3778849221 -gdb_103661,CC1(CO)CC(C1)C#C,2.58246,1.17841,0.9627,0.9946,84.76,-0.2508,0.0508,0.3016,1304.6401,0.180218,-387.04566,-387.03568,-387.034736,-387.080294,37.705,-2010.306030161,-2022.708118037,-2034.563018065,-1869.413316918 -gdb_103662,CC1(CO)CC(C1)C#N,2.59316,1.18947,0.9719,3.2848,79.37,-0.2744,0.032,0.3064,1271.6425,0.170098,-403.154831,-403.145247,-403.144303,-403.189304,35.498,-1930.2076438561,-1941.969045043,-1953.230949066,-1795.591275631 -gdb_103663,CC1(CO)CC(N1)C#N,3.02326,1.02742,0.90137,4.0904,76.16,-0.2568,0.0115,0.2683,1330.8017,0.159089,-419.197782,-419.188479,-419.187535,-419.232315,34.49,-1808.5556115711,-1819.604162534,-1830.273070552,-1680.3542678531 -gdb_103664,CC1(CO)CC(O1)C#C,2.69679,1.21768,0.99659,2.3115,77.51,-0.2525,0.0175,0.27,1244.2981,0.156786,-422.975232,-422.965749,-422.964805,-423.009642,35.593,-1829.7785934601,-1840.7148203121,-1851.38372833,-1701.860256301 -gdb_103665,CC1(CO)CC(O1)C#N,2.72484,1.20989,0.99504,3.9729,72.25,-0.2699,-0.0035,0.2664,1222.0621,0.146339,-439.080499,-439.071314,-439.07037,-439.114829,33.665,-1747.230412019,-1757.4644563,-1767.5403683131,-1625.639248107 -gdb_103666,CCC1(C)CC(C1)C#C,3.60145,0.87825,0.82705,0.9651,92.86,-0.2519,0.0523,0.3041,1519.7467,0.203553,-351.123649,-351.113423,-351.112479,-351.158555,39.08,-2195.578062411,-2209.6035160701,-2222.644408108,-2041.741093516 -gdb_103667,CCC1(C)CC(C1)C#N,3.60395,0.87971,0.82874,4.4867,87.22,-0.2984,0.0326,0.331,1487.9374,0.193454,-367.232624,-367.22278,-367.221836,-367.267373,36.893,-2115.356684342,-2128.7326661861,-2141.180562219,-1967.7985705011 -gdb_103668,CCC1(C)CC(N1)C#N,3.62348,0.90751,0.85566,5.0867,83.64,-0.2476,0.0196,0.2672,1442.0076,0.181903,-383.273053,-383.263318,-383.262374,-383.30768,36.314,-1992.1220743591,-2004.6772744311,-2016.532174459,-1850.8647783871 -gdb_103669,CCC1(C)CC(O1)C#C,3.66301,0.94838,0.92034,1.6697,85.18,-0.2501,0.0263,0.2764,1395.8604,0.179704,-387.050718,-387.040737,-387.039793,-387.085858,37.354,-2013.4799706831,-2025.8814310501,-2037.736331078,-1872.904776994 -gdb_103670,CCC1(C)CC(O1)C#N,3.67926,0.95313,0.92609,4.4842,79.69,-0.274,0.0051,0.2791,1362.9413,0.169404,-403.156925,-403.147295,-403.146351,-403.191859,35.31,-1931.5216477021,-1943.2541834751,-1954.516087498,-1797.1945611261 -gdb_103671,CCC1(O)CC(C1)C#C,3.8558,0.87443,0.83072,1.8692,85.79,-0.2496,0.0499,0.2994,1476.91,0.180044,-387.052822,-387.042911,-387.041967,-387.08732,37.875,-2014.800249619,-2027.245635616,-2039.100535644,-1873.822195152 -gdb_103672,CCC1(O)CC(C1)C#N,3.85863,0.8756,0.83177,5.1885,80.27,-0.2737,0.0315,0.3051,1445.9048,0.169903,-403.161413,-403.151885,-403.150941,-403.195738,35.693,-1934.337908094,-1946.134449785,-1957.396353808,-1799.628668537 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-gdb_103717,CNC1(C)CC1(O)C#N,2.93684,1.19304,0.99814,4.1904,77.54,-0.2275,0.0129,0.2403,1241.053,0.156847,-419.190914,-419.180835,-419.179891,-419.225473,37.062,-1804.2458797591,-1814.8074837381,-1825.476391756,-1676.0608512751 -gdb_103718,COC1(C)CC1(C)C#C,2.86293,1.20303,0.99694,1.428,86.61,-0.2379,0.0521,0.29,1282.6841,0.178152,-387.040614,-387.029973,-387.029029,-387.075516,39.519,-2007.1396197471,-2019.126924174,-2030.981824202,-1866.4150789161 -gdb_103719,COC1(C)CC1(C)C#N,2.85487,1.21497,1.00403,4.4951,80.94,-0.2685,0.0337,0.3022,1253.0626,0.168035,-403.149345,-403.139071,-403.138126,-403.184102,37.323,-1926.765129482,-1938.093549459,-1949.354825973,-1792.326973813 -gdb_103720,COC1(C)CC1(N)C#N,2.93165,1.21987,1.01519,5.608,77.22,-0.244,0.0292,0.2732,1223.7368,0.156992,-419.189998,-419.179895,-419.17895,-419.224538,36.974,-1803.6710815151,-1814.2176252781,-1824.885905787,-1675.47413036 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-gdb_103725,NC1(CO)CC1(O)C#N,2.32304,1.34625,1.00303,5.0642,69.72,-0.2523,0.0184,0.2707,1185.7586,0.13456,-455.12422,-455.11473,-455.113786,-455.15825,35.138,-1626.061561664,-1635.215035447,-1644.697951455,-1510.659519019 -gdb_103726,OCC1(O)CC1(O)C#C,3.05309,1.15835,0.98184,1.6295,72.22,-0.2414,0.0323,0.2737,1217.6591,0.131515,-458.893128,-458.883144,-458.8822,-458.927499,37.163,-1641.9243616751,-1650.768473521,-1660.251389529,-1527.0964897651 -gdb_103727,OCC1(O)CC1(O)C#N,2.4291,1.28956,1.1809,4.1782,66.44,-0.2634,0.0103,0.2738,1113.2216,0.12181,-475.004665,-474.995322,-474.994378,-475.038739,34.478,-1563.3106616641,-1571.667826526,-1580.557746529,-1454.673793548 -gdb_103728,CC1(CC1(O)CO)C=O,2.0324,1.47769,1.02844,3.3472,73.25,-0.2378,-0.0142,0.2235,1204.3798,0.155851,-460.151762,-460.141645,-460.140701,-460.186519,37.053,-1803.8769044671,-1814.414663104,-1825.083571122,-1675.920289259 -gdb_103729,CC1(CO)CC1(C)C=O,2.10521,1.42551,0.99807,2.7088,80.05,-0.2495,-0.0283,0.2212,1257.9744,0.179351,-424.226461,-424.215967,-424.215023,-424.261499,38.352,-1987.084432107,-1999.163352848,-2011.018252876,-1846.189208828 -gdb_103730,CC1(CO)CC1(O)C=O,2.13995,1.43155,1.00275,2.0491,73.03,-0.2505,-0.0327,0.2178,1212.2759,0.155515,-460.151779,-460.141609,-460.140665,-460.186374,37.235,-1803.8875721201,-1814.3920727801,-1825.0609807981,-1675.8293004541 -gdb_103731,CC1(CO)NC1(C)C=O,2.16177,1.44433,1.00441,1.9278,76.83,-0.256,-0.0407,0.2153,1232.8503,0.167975,-440.271762,-440.261404,-440.260459,-440.306774,37.467,-1866.9070459721,-1878.182127684,-1889.443404198,-1732.3728814261 -gdb_103732,CC1(CO)OC1(C)C=O,2.55085,1.2071,0.96053,1.3897,73.09,-0.2591,-0.0417,0.2173,1269.7683,0.154894,-460.154504,-460.144177,-460.143232,-460.190016,36.843,-1805.5975341451,-1816.0035158921,-1826.6717964011,-1678.1146882321 -gdb_103733,CCC1(C)CC1(C)C=O,2.57037,1.19199,0.95358,2.7635,87.72,-0.2446,-0.0214,0.2232,1349.0111,0.202685,-388.303314,-388.292572,-388.291628,-388.338751,39.614,-2171.6436141331,-2185.3446456391,-2198.385537677,-2017.8838288451 -gdb_103734,CCC1(C)CC1(O)C=O,2.66886,1.1989,0.96897,2.2747,80.82,-0.2447,-0.0276,0.2171,1297.8323,0.179008,-424.22989,-424.21958,-424.218636,-424.264679,38.391,-1989.2361604681,-2001.4305428651,-2013.285442893,-1848.1846874481 -gdb_103735,CCC1(C)NC1(C)C=O,2.62268,1.21433,0.96783,2.2756,84.54,-0.2471,-0.0335,0.2136,1318.8622,0.191351,-404.350381,-404.339741,-404.338796,-404.386055,38.735,-2052.5744088921,-2065.4502660631,-2077.897534587,-1905.340717204 -gdb_103736,CCC1(C)OC1(C)C=O,2.65754,1.22771,0.97772,3.4484,80.4,-0.2507,-0.0359,0.2148,1297.3761,0.177991,-424.229277,-424.218602,-424.217658,-424.264978,38.344,-1988.8514974511,-2000.816839063,-2012.671739091,-1848.372312639 -gdb_103737,CCC1(O)CC1(C)C=O,3.06181,1.0593,0.92676,4.277,80.61,-0.2396,-0.0107,0.2289,1352.6053,0.178801,-424.231567,-424.221039,-424.220095,-424.266835,38.581,-1990.2884930611,-2002.3460784961,-2014.200978524,-1849.537596852 -gdb_103738,CCC1(O)CC1(O)C=O,3.18903,1.07286,0.94731,3.3722,74.6,-0.2456,-0.0291,0.2165,1299.0532,0.155443,-460.160521,-460.150566,-460.149622,-460.195138,36.893,-1809.3732557981,-1820.0126708931,-1830.6815789111,-1681.32878933 -gdb_103739,COC1(C)CC1(C)C=O,2.64708,1.27126,1.01374,2.3489,80.92,-0.2478,-0.0255,0.2224,1256.5941,0.178377,-424.221708,-424.211188,-424.210244,-424.256766,38.172,-1984.10188183,-1996.1644873371,-2008.019387365,-1843.2192087311 -gdb_103740,COC1(C)CC1(O)C=O,2.7671,1.28036,1.03218,3.4405,73.73,-0.2453,-0.0283,0.217,1204.1032,0.154978,-460.148004,-460.138007,-460.137063,-460.182469,36.658,-1801.5187256451,-1812.1317853621,-1822.8006933801,-1673.3788778091 -gdb_103741,OCC1(O)CC1(O)C=O,3.28383,1.07627,0.95609,2.9931,67.17,-0.2505,-0.0306,0.2199,1237.3797,0.132315,-496.082444,-496.072836,-496.071892,-496.116711,35.343,-1624.0460027561,-1633.125430477,-1642.608346485,-1508.8968462381 -gdb_103742,CC1(CO)CC1(C)CO,2.58069,1.07564,0.87964,2.6242,82.89,-0.2551,0.0719,0.3271,1412.6075,0.20256,-425.403048,-425.391725,-425.390781,-425.439171,41.155,-2097.5517439761,-2110.887565244,-2123.928457282,-1943.96640619 -gdb_103743,CC1(CO)CC1(O)CO,2.08466,1.3898,0.97994,0.9858,75.41,-0.2361,0.0653,0.3014,1271.1893,0.179721,-461.335666,-461.325113,-461.324169,-461.370598,39.388,-1918.9356996891,-1930.9769698901,-1942.831869918,-1777.7179367841 -gdb_103744,CC1(CO)NC1(C)CO,2.59456,1.10619,0.8927,4.1047,79.59,-0.2321,0.0643,0.2964,1380.6523,0.190965,-441.447695,-441.43642,-441.435476,-441.484217,40.411,-1976.9639669551,-1989.440728402,-2001.888624435,-1830.006379227 -gdb_103745,CC1(CO)OC1(C)CO,2.51851,1.16756,0.92409,1.074,74.77,-0.2628,0.0706,0.3334,1333.2387,0.179152,-461.340837,-461.330076,-461.329132,-461.376757,39.102,-1922.1805487281,-1934.091297057,-1945.946197085,-1781.582764715 -gdb_103746,CCC1(C)CC1(C)CC,2.86202,0.98637,0.8641,0.1147,96.85,-0.249,0.0793,0.3283,1548.5292,0.249423,-353.559548,-353.547781,-353.546836,-353.59658,43.662,-2468.4233681741,-2485.0360414401,-2500.448289989,-2289.1785598691 -gdb_103747,CCC1(C)CC1(C)CO,2.94609,0.98856,0.86505,1.3495,89.83,-0.255,0.0743,0.3293,1488.7679,0.226095,-389.48145,-389.469974,-389.46903,-389.517816,42.351,-2283.0829374431,-2298.1004828311,-2312.327366879,-2116.5351462441 -gdb_103748,CCC1(C)CC1(C)OC,2.93885,1.04598,0.90761,1.0168,90.14,-0.2422,0.0814,0.3236,1455.6294,0.225413,-389.479085,-389.467649,-389.466705,-389.515264,42.08,-2281.5988786581,-2296.6415244061,-2310.868408454,-2114.9337432761 -gdb_103749,CCC1(C)CC1(O)CC,3.00418,0.99789,0.87595,1.246,89.8,-0.2484,0.0711,0.3195,1497.4286,0.225959,-389.489725,-389.478411,-389.477467,-389.525666,42.39,-2288.2755744181,-2303.3947762641,-2317.621660312,-2121.4610918941 -gdb_103750,CCC1(C)CC1(O)CO,3.09115,1.00232,0.88098,2.0816,82.78,-0.2358,0.063,0.2988,1434.8348,0.202864,-425.41255,-425.401623,-425.400679,-425.448046,40.796,-2103.5143344941,-2117.0986493261,-2130.1395413641,-1949.535548565 -gdb_103751,CCC1(C)NC1(C)CO,2.91515,1.0224,0.88973,2.7488,86.49,-0.2312,0.0658,0.297,1447.1861,0.21488,-405.527501,-405.51623,-405.515286,-405.563677,41.445,-2163.376183058,-2177.6331875381,-2191.267075581,-2003.086539116 -gdb_103752,CCC1(C)OC1(C)CC,2.75976,1.06368,0.92479,1.6208,89.36,-0.2518,0.0816,0.3334,1456.8313,0.225485,-389.495462,-389.484022,-389.483078,-389.531833,42.107,-2291.875593551,-2306.915729263,-2321.142613311,-2125.330939897 -gdb_103753,CCC1(C)OC1(C)CO,2.83519,1.06266,0.92512,2.1353,82,-0.255,0.0788,0.3339,1400.7204,0.202454,-425.418466,-425.407439,-425.406495,-425.45448,40.506,-2107.2266777381,-2120.74824167,-2133.7891337081,-1953.572941471 -gdb_103754,CCC1(O)CC1(C)CO,3.08256,0.99516,0.87652,2.7276,82.29,-0.2515,0.0665,0.3179,1438.6468,0.202849,-425.412927,-425.40199,-425.401046,-425.448316,40.956,-2103.7509053871,-2117.3289451291,-2130.369837167,-1949.704975995 -gdb_103755,CCC1(O)CC1(C)OC,3.03448,1.06585,0.92757,2.3512,82.88,-0.2293,0.0746,0.3039,1400.4057,0.202152,-425.408355,-425.397436,-425.396491,-425.44379,40.555,-2100.881934239,-2114.4712691431,-2127.511533672,-1946.864870261 -gdb_103756,CCC1(O)CC1(O)CC,3.14686,1.00619,0.88922,1.8322,82.81,-0.2422,0.0712,0.3135,1447.0744,0.202002,-425.418053,-425.406989,-425.406045,-425.453744,41.358,-2106.9675165211,-2120.46586262,-2133.506754658,-1953.111094847 -gdb_103757,CCC1(O)CC1(O)CO,3.25454,1.00825,0.89308,1.297,75.7,-0.2356,0.0651,0.3007,1385.943,0.178953,-461.340829,-461.330125,-461.329181,-461.376131,39.772,-1922.1755286561,-1934.122044998,-1945.976945026,-1781.1899440811 -gdb_103758,COC1(C)CC1(C)CO,2.55464,1.20445,0.97384,1.4518,82.71,-0.2429,0.071,0.3139,1330.1853,0.202536,-425.401823,-425.390928,-425.389984,-425.437025,40.509,-2096.7830454511,-2110.387440571,-2123.428332609,-1942.619771876 -gdb_103759,COC1(C)CC1(C)OC,2.97759,1.11657,0.96157,1.4571,83.38,-0.2384,0.0891,0.3275,1360.8806,0.201263,-425.397063,-425.385853,-425.384909,-425.432914,40.596,-2093.7961026111,-2107.2028323961,-2120.243724434,-1940.0400823771 -gdb_103760,COC1(C)CC1(O)CO,2.67698,1.20801,0.98931,2.0977,75.22,-0.2348,0.0699,0.3048,1279.3121,0.179075,-461.329772,-461.319279,-461.318335,-461.364644,39.068,-1915.2371616431,-1927.316082384,-1939.170982412,-1773.9817481981 -gdb_103761,OCC1(O)CC1(O)CO,3.37661,1.00856,0.8969,0.95,68.59,-0.2376,0.0597,0.2973,1325.1486,0.155855,-497.263155,-497.252788,-497.251844,-497.298085,38.238,-1737.1011617411,-1747.481415619,-1758.150323637,-1608.9970819181 -gdb_103762,CC1(CO)CC11CCC1,3.14185,1.06707,0.94018,1.364,86.6,-0.2508,0.0733,0.324,1362.3149,0.204517,-388.264619,-388.254636,-388.253691,-388.299371,37.572,-2147.362153378,-2161.539464215,-2174.579728744,-1993.172524425 -gdb_103763,CC1(CO)CC11CCO1,3.059,1.12619,0.99346,2.4746,79.08,-0.226,0.0732,0.2992,1284.3443,0.180832,-424.188805,-424.179136,-424.178192,-424.223336,35.904,-1963.4549532031,-1976.0515688691,-1987.906468897,-1822.241582861 -gdb_103764,CC1(CO)CC11COC1,3.14665,1.07048,0.9553,1.7573,79.02,-0.2407,0.0641,0.3048,1308.1248,0.180793,-424.181986,-424.172274,-424.171329,-424.216553,35.738,-1959.1759693321,-1971.7456021111,-1983.59987463,-1817.985189314 -gdb_103765,CC1(CO)NC11CCC1,3.02409,1.10899,0.97261,1.7253,82.82,-0.2357,0.064,0.2997,1320.2888,0.193142,-404.311389,-404.301513,-404.300569,-404.346609,36.788,-2028.106577964,-2041.461852011,-2053.909748044,-1880.58799719 -gdb_103766,CC1(CO)NC11COC1,2.4071,1.4337,1.07475,3.6768,75.39,-0.2326,0.0545,0.2871,1181.3743,0.169461,-440.231137,-440.221621,-440.220677,-440.265312,34.949,-1841.414492847,-1853.217937137,-1864.47984116,-1706.355103268 -gdb_103767,CC1(CO)OC11CCC1,3.16723,1.11549,0.9784,2.109,78.86,-0.256,0.0696,0.3256,1297.7209,0.180777,-424.201814,-424.192265,-424.19132,-424.236239,35.86,-1971.6182177841,-1984.2901345301,-1996.144407049,-1830.338331488 -gdb_103768,CC1(CO)OC11COC1,3.32681,1.09299,0.95556,0.7032,71.49,-0.2562,0.0621,0.3183,1268.4504,0.156876,-460.116726,-460.107374,-460.10643,-460.15111,34.089,-1781.8914991431,-1792.909302165,-1803.578210183,-1653.7008230781 -gdb_103769,CCC1(C)CC11CCC1,3.04999,1.06647,0.93676,0.1144,93.6,-0.2455,0.0833,0.3288,1421.1179,0.227958,-352.343516,-352.33334,-352.332395,-352.378447,38.836,-2333.2039638001,-2349.0378983971,-2363.264154936,-2166.0117208581 -gdb_103770,CCC1(C)CC11CCO1,3.10667,1.10007,0.98111,1.5705,86.45,-0.2192,0.0822,0.3014,1348.2852,0.204098,-388.266213,-388.256245,-388.255301,-388.301027,37.26,-2148.3624027241,-2162.5491261961,-2175.590018234,-1994.211679329 -gdb_103771,CCC1(C)CC11COC1,3.06208,1.06839,0.95033,1.9942,85.95,-0.2383,0.0662,0.3045,1367.9192,0.204352,-388.260971,-388.251101,-388.250156,-388.295593,36.969,-2145.073000546,-2159.3212199001,-2172.361484429,-1990.8017954231 -gdb_103772,CCC1(C)NC11COC1,3.18805,1.07491,0.94759,2.1307,82.56,-0.2384,0.0595,0.2979,1348.6297,0.192783,-404.3077,-404.297904,-404.29696,-404.342464,36.266,-2025.7916972631,-2039.1971720301,-2051.645068063,-1877.986972385 -gdb_103773,CCC1(C)OC11CCC1,3.09043,1.11047,0.97072,1.6683,86.33,-0.2508,0.0788,0.3296,1359.2628,0.203781,-388.279274,-388.269311,-388.268367,-388.314177,37.471,-2156.558297773,-2170.7481587901,-2183.789050828,-2002.463422679 -gdb_103774,CCC1(C)OC11COC1,3.23637,1.09186,0.95143,2.1331,78.8,-0.2505,0.066,0.3165,1327.5252,0.17995,-424.194752,-424.18501,-424.184065,-424.229515,35.681,-1967.1867492261,-1979.737556735,-1991.591829254,-1826.118960972 -gdb_103775,CCC1(O)CC11CCC1,3.04279,1.09506,0.9961,1.1974,86.63,-0.2443,0.0711,0.3154,1346.6247,0.204265,-388.269648,-388.259734,-388.258789,-388.304385,37.728,-2150.5178961391,-2164.738505097,-2177.778769626,-1996.318854551 -gdb_103776,CCC1(O)CC11CCO1,3.27265,1.09796,0.99048,2.3429,79.56,-0.2197,0.065,0.2847,1307.4631,0.180156,-424.187266,-424.177526,-424.176582,-424.221927,36.202,-1962.4892168521,-1975.041279379,-1986.896179407,-1821.35742268 -gdb_103777,CCC1(O)CC11COC1,3.22305,1.06963,0.96954,3.0704,79.07,-0.2383,0.0621,0.3004,1319.5562,0.180582,-424.186739,-424.177105,-424.176161,-424.221219,35.86,-1962.1585196091,-1974.77709809,-1986.631998118,-1820.913146308 -gdb_103778,COC1(C)CC11CCC1,2.8952,1.18103,1.04478,0.9508,86.99,-0.2398,0.0863,0.3261,1300.0501,0.203887,-388.259193,-388.24925,-388.248306,-388.293947,37.336,-2143.957289544,-2158.159700741,-2171.200592779,-1989.7689156091 -gdb_103779,COC1(C)CC11CCO1,3.09011,1.18801,1.05041,1.1521,79.81,-0.2226,0.0775,0.3,1253.606,0.180006,-424.18141,-424.171684,-424.17074,-424.21594,35.767,-1958.8145241481,-1971.3753718011,-1983.230271829,-1817.600526297 -gdb_103780,COC1(C)CC11COC1,3.04573,1.15594,1.01916,2.8531,79.42,-0.2387,0.0714,0.31,1271.1099,0.180175,-424.176259,-424.166581,-424.165637,-424.210747,35.512,-1955.5822252891,-1968.173193374,-1980.028093402,-1814.3418720601 -gdb_103781,OCC1(O)CC11CCC1,3.14462,1.09587,1.0085,2.0073,79.59,-0.2341,0.0628,0.2969,1284.2832,0.181204,-424.191696,-424.182166,-424.181222,-424.22604,36.124,-1965.269081722,-1977.952921139,-1989.807821167,-1823.938367197 -gdb_103782,OCC1(O)CC11CCO1,3.39738,1.09623,0.99802,3.4609,72.61,-0.2244,0.0566,0.281,1248.1585,0.15702,-460.10859,-460.099211,-460.098267,-460.142959,34.619,-1776.7860859191,-1787.7869461981,-1798.455854216,-1648.5859972191 -gdb_103783,OCC1(O)CC11COC1,3.35572,1.06664,0.97684,2.9997,72.13,-0.2406,0.0559,0.2965,1259.6476,0.157467,-460.108679,-460.099402,-460.098458,-460.142851,34.277,-1776.8419342201,-1787.906800417,-1798.575708435,-1648.518226247 -gdb_103784,CC#CC1CC1(C)CO,4.39065,0.71451,0.6792,1.2144,90.23,-0.2256,0.0533,0.2789,1737.5088,0.179475,-387.055926,-387.044888,-387.043944,-387.093314,38.774,-2016.7480375551,-2028.4862209091,-2040.341120937,-1877.5834840981 -gdb_103785,CC#CC1CC1(O)CO,4.23541,0.75961,0.71118,2.9077,82.75,-0.2397,0.0392,0.2789,1638.6288,0.155869,-422.984174,-422.973506,-422.972562,-423.02102,37.377,-1835.3897789381,-1845.5824076251,-1856.251315643,-1709.0000537031 -gdb_103786,CC#CC1NC1(C)CO,3.59376,0.78041,0.7165,1.4949,86.49,-0.2265,0.0412,0.2676,1660.6392,0.168041,-403.099229,-403.088166,-403.087222,-403.137333,38.057,-1895.316888438,-1906.1502038141,-1917.412107837,-1762.9790053921 -gdb_103787,CC#CC1OC1(C)CO,4.90892,0.71612,0.67914,2.3746,82.45,-0.2458,0.0248,0.2706,1700.8287,0.155605,-422.983824,-422.973164,-422.97222,-423.021117,36.954,-1835.1701507881,-1845.367799547,-1856.036707565,-1709.060922076 -gdb_103788,CCC1(C)CC1C#CC,2.64525,0.86428,0.74085,0.2381,97.21,-0.2229,0.0565,0.2794,1687.1445,0.203051,-351.134778,-351.123584,-351.12264,-351.173031,39.973,-2202.561610072,-2215.9796350191,-2229.020527057,-2050.8249138 -gdb_103789,CCC1(C)NC1C#CC,2.75445,0.85903,0.7391,1.2937,93.72,-0.2284,0.0459,0.2743,1672.8488,0.191688,-367.176572,-367.165556,-367.164612,-367.213886,39.12,-2080.183549874,-2092.82409117,-2105.271987203,-1934.2349966181 -gdb_103790,CCC1(C)OC1C#CC,2.81911,0.86787,0.74441,1.9427,89.72,-0.2413,0.0313,0.2726,1645.979,0.178763,-387.061488,-387.050499,-387.049555,-387.098847,38.518,-2020.238242613,-2032.0071739081,-2043.862073936,-1881.055491395 -gdb_103791,CCC1(O)CC1C#CC,2.77146,0.85707,0.7379,1.5028,89.62,-0.2265,0.0528,0.2792,1646.3508,0.179169,-387.060102,-387.049148,-387.048204,-387.098042,38.925,-2019.368515139,-2031.159409249,-2043.014309277,-1880.55034665 -gdb_103792,COC1(C)CC1C#CC,2.80259,0.90407,0.78287,1.137,90.26,-0.2223,0.0585,0.2808,1591.0713,0.178731,-387.047417,-387.036392,-387.035447,-387.085237,38.532,-2011.408563474,-2023.1549044451,-2035.009176964,-1872.5150939051 -gdb_103793,CC(=O)C1CC1(C)CO,3.33894,0.92454,0.86864,3.7596,80.87,-0.2407,-0.0114,0.2293,1433.9563,0.179488,-424.237415,-424.226898,-424.225954,-424.273021,38.034,-1993.9581656931,-2006.022653727,-2017.877553755,-1853.4193675261 -gdb_103794,CC(=O)C1CC1(O)CO,3.60579,0.95381,0.89204,2.9721,74.03,-0.2489,-0.0279,0.221,1366.8304,0.156491,-460.170844,-460.161115,-460.160171,-460.205663,35.813,-1815.8510312051,-1826.632263334,-1837.301171352,-1687.933321555 -gdb_103795,CC(=O)C1NC1(C)CO,2.65433,1.10464,0.9318,4.8717,77.38,-0.2326,-0.0118,0.2208,1340.6358,0.168072,-440.278622,-440.268232,-440.267288,-440.314133,37.223,-1871.211757712,-1882.466759136,-1893.728663159,-1736.990720157 -gdb_103796,CC(=O)C1OC1(C)CO,3.53052,0.93579,0.87724,3.1705,73.32,-0.2527,-0.0313,0.2214,1391.6481,0.155293,-460.160964,-460.150735,-460.149791,-460.196632,36.354,-1809.6512422851,-1820.118719914,-1830.787627932,-1682.2662877761 -gdb_103797,CC(=O)N1CC1(C)CO,2.60987,1.17851,1.04966,3.9373,76.8,-0.2494,0.0061,0.2555,1260.985,0.167944,-440.291869,-440.281448,-440.280503,-440.327832,36.938,-1879.5243694351,-1890.7599180801,-1902.021194594,-1745.586965948 -gdb_103798,CC1(C[NH3+])CC1C([O-])=O,3.50498,0.94485,0.88883,19.0389,85.37,-0.1488,-0.0441,0.1046,1371.6447,0.170113,-440.22023,-440.210506,-440.209562,-440.254984,35.886,-1834.5702521841,-1846.2431746021,-1857.5050786251,-1699.8741903161 -gdb_103799,CC1(C[NH3+])NC1C([O-])=O,3.58445,0.95048,0.87192,19.6654,84.52,-0.1527,-0.0511,0.1015,1365.1554,0.158211,-456.253273,-456.243563,-456.242619,-456.288278,35.266,-1706.700860727,-1717.4933880181,-1728.1622960361,-1578.5396775851 -gdb_103800,CC1(C[NH3+])OC1C([O-])=O,2.79729,1.12782,0.9996,4.9486,68.25,-0.2618,0.0071,0.2689,1238.9719,0.145492,-476.213329,-476.20368,-476.202736,-476.248054,35.291,-1693.9065797261,-1703.8488323221,-1713.9247443351,-1572.3072581971 -gdb_103801,CC1(CO)CC1C(N)=O,2.66409,1.09163,0.93833,2.2245,76.78,-0.2431,0.0295,0.2727,1324.4883,0.16935,-440.310807,-440.300499,-440.299555,-440.346036,37.661,-1891.4081348771,-1902.714592039,-1913.976496062,-1757.0101397841 -gdb_103802,CC1(CO)CN1C(N)=O,2.66822,1.20108,1.06945,4.409,72.75,-0.251,0.0369,0.2879,1213.5683,0.158105,-456.357665,-456.347823,-456.346879,-456.392533,36.161,-1772.2077802551,-1782.917476358,-1793.586384376,-1643.96062838 -gdb_103803,CC1(CO)NC1C(N)=O,2.73483,1.1155,0.93096,5.107,73.63,-0.2344,0.024,0.2583,1305.6906,0.157912,-456.349409,-456.339231,-456.338286,-456.384561,36.845,-1767.027065951,-1777.52591903,-1788.194199539,-1638.958126632 -gdb_103804,CC1(CO)OC1C(N)=O,3.60981,0.9377,0.9123,2.325,68.8,-0.2514,0.0123,0.2637,1332.2359,0.145522,-476.237192,-476.227367,-476.226423,-476.272067,35.738,-1708.8808269931,-1718.712638005,-1728.788550018,-1587.3756318141 -gdb_103805,CCC1(C)CC1C(C)=O,2.52789,1.08391,0.92673,2.5837,87.96,-0.2384,-0.0101,0.2283,1424.5683,0.203047,-388.316511,-388.305808,-388.304864,-388.352305,39.275,-2179.9248504061,-2193.6503547631,-2206.691246801,-2026.3890858311 -gdb_103806,CCC1(C)CC1C(N)=O,2.556,1.10093,0.93551,3.3001,84.07,-0.2428,0.0281,0.2709,1381.6539,0.192824,-404.3872,-404.376699,-404.375755,-404.42257,38.916,-2075.6786627631,-2088.6417436851,-2101.089639718,-1928.2542083391 -gdb_103807,CCC1(C)CN1C(C)=O,2.59469,1.13818,1.02864,3.1124,83.91,-0.2398,0.0152,0.255,1331.2911,0.191247,-404.368766,-404.358084,-404.35714,-404.404693,38.435,-2064.111161857,-2076.9606636501,-2089.408559683,-1917.0362299461 -gdb_103808,CCC1(C)CN1C(N)=O,2.33522,1.35235,1.03291,3.2054,80.14,-0.2415,0.0434,0.2849,1255.8079,0.181485,-420.433853,-420.423825,-420.422881,-420.468443,37.639,-1956.3496687961,-1968.7203812221,-1980.5752812501,-1814.813131319 -gdb_103809,CCC1(C)NC1C(C)=O,2.60096,1.08837,0.9216,3.8566,84.51,-0.2359,-0.0157,0.2202,1408.8365,0.191484,-404.354554,-404.343943,-404.342999,-404.390448,38.507,-2055.193003949,-2068.0870588811,-2080.534954914,-1908.097364241 -gdb_103810,CCC1(C)NC1C(N)=O,2.64778,1.10417,0.92455,4.635,80.72,-0.2382,0.022,0.2601,1368.8755,0.181136,-420.425235,-420.414709,-420.413765,-420.461002,38.24,-1950.941796234,-1963.0000091781,-1974.8549092061,-1810.1438368501 -gdb_103811,CCC1(C)OC1C(C)=O,2.6163,1.11353,0.9366,3.4565,80.54,-0.2465,-0.0261,0.2204,1377.6897,0.178366,-424.238732,-424.228074,-424.22713,-424.274949,37.965,-1994.7845950461,-2006.760604311,-2018.615504339,-1854.629204878 -gdb_103812,CCC1(C)OC1C(N)=O,2.55467,1.14042,0.98297,2.5995,75.76,-0.2451,0.0173,0.2624,1310.6906,0.168657,-440.314887,-440.304674,-440.303729,-440.350182,37.31,-1893.9683715971,-1905.334442114,-1916.595718628,-1759.6117920981 -gdb_103813,CCC1([NH3+])CC1C([O-])=O,2.56776,1.13517,0.95719,14.6887,79.1,-0.1656,-0.0297,0.1359,1311.2308,0.169813,-440.235519,-440.225634,-440.22469,-440.270465,36.131,-1844.1642372851,-1855.7361307541,-1866.9980347771,-1709.5886571451 -gdb_103814,CCC1(O)CC1C(C)=O,2.65161,1.07343,0.93291,1.7664,80.61,-0.2422,-0.0132,0.2291,1380.6373,0.179022,-424.242343,-424.23183,-424.230886,-424.277962,38.295,-1997.0505300451,-2009.117528115,-2020.972428143,-1856.519889495 -gdb_103815,CCC1(O)CC1C(N)=O,2.68042,1.09081,0.942,2.0972,76.78,-0.2466,0.0255,0.2721,1337.2416,0.1689,-440.313385,-440.303108,-440.302164,-440.348556,37.883,-1893.0258530791,-1904.35176302,-1915.613667043,-1758.591462464 -gdb_103816,C[NH2+]C1(C)CC1C([O-])=O,2.37606,1.31316,1.04895,6.3774,76.08,-0.2447,0.0255,0.2702,1226.832,0.170518,-440.309183,-440.299824,-440.298879,-440.343147,35.138,-1890.3890602611,-1902.2910234641,-1913.552299978,-1755.1972662831 -gdb_103817,COC1(C)CC1C(C)=O,2.45591,1.20684,1.03781,2.8319,80.63,-0.2369,-0.0058,0.2311,1299.1179,0.178453,-424.229608,-424.218969,-424.218025,-424.265751,37.882,-1989.0592029301,-2001.0471348661,-2012.902034894,-1848.8573770961 -gdb_103818,COC1(C)CC1C(N)=O,2.71771,1.17518,0.95817,4.6512,76.8,-0.2318,0.0313,0.2631,1294.4037,0.169238,-440.301061,-440.291114,-440.29017,-440.335918,36.771,-1885.2924321631,-1896.8254200741,-1908.087324097,-1750.6610037221 -gdb_103819,NC(=O)C1CC1(O)CO,2.88677,1.11248,0.94889,3.3419,69.81,-0.2364,0.0169,0.2534,1266.9939,0.146044,-476.241586,-476.231945,-476.231001,-476.276079,35.672,-1711.638101539,-1721.5853742071,-1731.66128622,-1589.893197922 -gdb_103820,[NH3+]C1(CO)CC1C([O-])=O,3.69731,0.95905,0.87124,6.6325,69.37,-0.2468,0.0244,0.2713,1331.8625,0.147463,-476.238816,-476.229669,-476.228724,-476.272789,33.948,-1709.8999016091,-1720.1571637231,-1730.232448227,-1587.8286933121 -gdb_103821,[NH3+]CC1(O)CC1C([O-])=O,2.83426,1.14564,0.97082,14.6049,71.25,-0.1616,-0.0229,0.1387,1237.0915,0.147023,-476.167199,-476.157923,-476.156979,-476.201471,34.307,-1664.9595895561,-1675.1359030091,-1685.2118150221,-1543.0760064501 -gdb_103822,CC(C)C1CC1(C)CO,3.0465,0.87421,0.81565,1.2721,89.78,-0.2587,0.0738,0.3325,1581.4394,0.226281,-389.485854,-389.474542,-389.473598,-389.521956,41.914,-2285.8464870791,-2300.9669439431,-2315.193827991,-2119.1330335041 -gdb_103823,CC(C)C1CC1(O)CO,3.18868,0.89419,0.82733,0.8149,82.36,-0.2523,0.0602,0.3125,1523.7475,0.202787,-425.413881,-425.402815,-425.401871,-425.450127,40.548,-2104.3495489731,-2117.8466400541,-2130.8875320921,-1950.8413947941 -gdb_103824,CC(C)C1NC1(C)CO,3.08066,0.87367,0.81827,1.6776,86.13,-0.2417,0.0618,0.3035,1565.8981,0.214917,-405.531388,-405.52014,-405.519196,-405.567946,41.097,-2165.815310541,-2180.0867477281,-2193.720635771,-2005.765375037 -gdb_103825,CC(C)C1OC1(C)CO,3.1627,0.88774,0.83018,2.0292,82.2,-0.2556,0.0819,0.3375,1534.5159,0.202592,-425.419088,-425.40812,-425.407176,-425.455268,40.08,-2107.6169883361,-2121.175575299,-2134.216467337,-1954.067418563 -gdb_103826,CC(C)N1CC1(C)CO,3.05132,0.92476,0.86203,1.6903,86.41,-0.2256,0.0714,0.297,1503.7422,0.214505,-405.525712,-405.514693,-405.513749,-405.561386,41.018,-2162.253569457,-2176.6687062051,-2190.302594248,-2001.6489159971 -gdb_103827,CC(O)C1CC1(C)CO,3.14718,0.88745,0.82176,2.1427,82.69,-0.2549,0.0716,0.3265,1522.0744,0.202547,-425.411361,-425.40016,-425.399216,-425.447565,40.859,-2102.7682262931,-2116.1806036591,-2129.221495697,-1949.233716736 -gdb_103828,CC(O)C1CC1(O)CO,2.49782,1.11901,0.96007,2.8537,75.44,-0.2454,0.0563,0.3017,1336.7907,0.180118,-461.342052,-461.331735,-461.330791,-461.377287,38.64,-1922.9429721631,-1935.132334488,-1946.987234516,-1781.9153444851 -gdb_103829,CC(O)C1NC1(C)CO,2.4428,1.02733,0.92797,2.9755,79.08,-0.2353,0.0626,0.2979,1416.189,0.19148,-441.457916,-441.446834,-441.445889,-441.494271,39.949,-1983.3777364441,-1995.9756071281,-2008.422875652,-1836.3153547131 -gdb_103830,CC(O)C1OC1(C)CO,3.27663,0.88071,0.82872,1.8906,75.2,-0.2579,0.0664,0.3243,1489.9029,0.178908,-461.342335,-461.331541,-461.330597,-461.378515,38.993,-1923.1205572101,-1935.010597742,-1946.86549777,-1782.685925537 -gdb_103831,CCC1(C)CC1C(C)C,2.45627,0.93623,0.88831,0.1004,96.82,-0.2549,0.0833,0.3382,1587.5675,0.249784,-353.563861,-353.552366,-353.551422,-353.600197,43.156,-2471.129814491,-2487.9131702051,-2503.326046263,-2291.448259922 -gdb_103832,CCC1(C)CC1C(C)O,2.57402,1.02634,0.8592,1.3522,89.69,-0.251,0.0762,0.3272,1513.8101,0.226685,-389.488804,-389.477718,-389.476774,-389.524745,41.696,-2287.6976386291,-2302.9599125271,-2317.186796575,-2120.8831561051 -gdb_103833,CCC1(C)NC1C(C)O,2.67915,1.06343,0.87762,2.8189,86.2,-0.2442,0.0673,0.3115,1465.3531,0.215853,-405.538837,-405.528155,-405.527211,-405.574346,40.233,-2170.489625082,-2185.1162323631,-2198.750120406,-2009.781432637 -gdb_103834,CCC1(C)OC1C(C)C,2.50761,0.94573,0.91882,1.661,89.58,-0.2531,0.0859,0.339,1537.1597,0.225684,-389.495569,-389.484208,-389.483264,-389.532144,41.695,-2291.942737014,-2307.0324459371,-2321.259329985,-2125.5260951961 -gdb_103835,CCC1(C)OC1C(C)O,2.7062,1.08964,0.88949,2.0115,82.38,-0.257,0.0811,0.3382,1434.2565,0.202891,-425.422264,-425.411528,-425.410583,-425.458099,39.769,-2109.6099569201,-2123.314125971,-2136.3543905,-1955.843896542 -gdb_103836,CCC1(O)CC1C(C)C,2.5839,0.93863,0.88337,1.3264,89.7,-0.2481,0.0737,0.3218,1544.1282,0.226055,-389.490107,-389.478898,-389.477954,-389.526086,42.043,-2288.5152828561,-2303.700373147,-2317.927257195,-2121.724645674 -gdb_103837,CCC1(O)CC1C(C)O,2.71723,1.01972,0.86139,1.4564,82.5,-0.2477,0.0702,0.3179,1468.0979,0.202852,-425.41534,-425.404503,-425.403558,-425.451091,40.627,-2105.2650846041,-2118.905875246,-2131.946139775,-1951.44631347 -gdb_103838,COC1(C)CC1C(C)C,2.45561,1.02237,0.96776,1.1141,90.03,-0.2438,0.0867,0.3304,1468.1664,0.225701,-389.481537,-389.47028,-389.469336,-389.517583,41.621,-2283.1375307261,-2298.2925005851,-2312.519384633,-2116.388936647 -gdb_103839,COC1(C)CC1C(C)O,2.48646,1.01447,0.96976,1.9623,82.78,-0.2468,0.0785,0.3253,1420.5681,0.20214,-425.40613,-425.395053,-425.394108,-425.442341,40.469,-2099.4857267141,-2112.9759151961,-2126.016179725,-1945.95560972 -gdb_103840,CC1(CO)CC1C1CC1,3.61638,0.83654,0.81522,1.277,87.23,-0.2444,0.0755,0.3198,1545.9666,0.204325,-388.260716,-388.250513,-388.249569,-388.29612,38.139,-2144.9129857511,-2158.952244608,-2171.993136646,-1991.132492666 -gdb_103841,CC1(CO)CC1C1CO1,4.16652,0.90291,0.8451,2.74,79.54,-0.2597,0.0723,0.332,1423.5263,0.180709,-424.184874,-424.17507,-424.174126,-424.219583,36.152,-1960.9882153241,-1973.500117275,-1985.355017303,-1819.886541584 -gdb_103842,CC1(CO)CC1N1CC1,3.75809,0.87694,0.85107,2.2213,84.52,-0.2317,0.076,0.3077,1472.7593,0.19241,-404.296032,-404.286034,-404.28509,-404.331069,37.106,-2018.4699222511,-2031.7486402,-2044.1965362331,-1870.83650733 -gdb_103843,CC1(CO)CN1C1CC1,3.56798,0.89145,0.87132,1.6543,83.7,-0.2289,0.0728,0.3017,1459.9693,0.192503,-404.299468,-404.289567,-404.288623,-404.334368,37.222,-2020.626043175,-2033.965629497,-2046.41352553,-1872.906659521 -gdb_103844,CC1(CO)NC1C1CC1,2.68489,1.00529,0.89201,1.4226,83.4,-0.2323,0.0549,0.2871,1435.9452,0.192974,-404.307145,-404.296938,-404.295994,-404.342755,37.439,-2025.443429768,-2038.590998336,-2051.038894369,-1878.169577504 -gdb_103845,CC1(CO)NC1C1CN1,3.2318,1.06306,0.90528,3.8732,79.28,-0.2269,0.0593,0.2862,1347.4976,0.182745,-420.35159,-420.341957,-420.341013,-420.385886,35.815,-1904.728895929,-1917.34747441,-1929.202374438,-1763.0078708061 -gdb_103846,CC1(CO)NC1C1CO1,2.76288,1.01657,0.8974,4.1531,76.15,-0.2382,0.0599,0.2981,1379.6387,0.16913,-440.229867,-440.220049,-440.219105,-440.264995,35.543,-1840.6175564171,-1852.231492989,-1863.493397012,-1706.156182915 -gdb_103847,CC1(CO)OC1C1CC1,3.91755,0.84747,0.81267,2.1571,79.78,-0.2527,0.0829,0.3356,1507.8906,0.180745,-424.194018,-424.184244,-424.1833,-424.229059,36.241,-1966.7261576201,-1979.256884841,-1991.111784869,-1825.832816868 -gdb_103848,CC1(CO)OC1C1CN1,4.12859,0.94111,0.87863,1.7108,75.22,-0.2476,0.0711,0.3187,1374.7899,0.169981,-440.234737,-440.22526,-440.224316,-440.269221,34.967,-1843.6735252471,-1855.501442388,-1866.763346411,-1708.8080359491 -gdb_103849,CC1(CO)OC1C1CO1,4.13106,0.95847,0.88989,2.515,72.11,-0.2605,0.0685,0.329,1342.4383,0.157031,-460.114174,-460.10481,-460.103865,-460.148624,34.235,-1780.2900961751,-1791.300369089,-1801.968649598,-1652.140835704 -gdb_103850,CCC1(C)CC1C1CC1,2.844,0.92472,0.85527,0.1099,94.25,-0.2395,0.0877,0.3272,1554.046,0.227793,-352.33885,-352.328461,-352.327517,-352.374487,39.397,-2330.276006806,-2345.9762819861,-2360.203166034,-2163.526785218 -gdb_103851,CCC1(C)CC1C1CO1,2.76865,1.0987,0.91708,1.5757,86.38,-0.2554,0.086,0.3415,1396.6112,0.204269,-388.263409,-388.253428,-388.252484,-388.298289,37.392,-2146.6028674881,-2160.7814333431,-2173.822325381,-1992.4935596871 -gdb_103852,CCC1(C)CC1N1CC1,2.85294,0.9834,0.904,1.0502,91.55,-0.2305,0.0907,0.3212,1475.7958,0.216031,-368.375,-368.364867,-368.363923,-368.410092,38.304,-2204.3562858121,-2219.3280230431,-2232.961911086,-2043.6424457861 -gdb_103853,CCC1(C)CN1C1CC1,2.91386,0.9777,0.90773,1.1428,91.35,-0.2212,0.0853,0.3064,1475.0006,0.215722,-368.376407,-368.366195,-368.365251,-368.411683,38.614,-2205.239190975,-2220.1613549951,-2233.795243038,-2044.640812605 -gdb_103854,CCC1(C)NC1C1CN1,2.80333,1.1149,0.9274,2.7815,86.23,-0.2309,0.0688,0.2997,1383.9771,0.206195,-384.427979,-384.418152,-384.417208,-384.462635,37.053,-2088.996913779,-2103.2714885111,-2116.312380549,-1934.386853796 -gdb_103855,CCC1(C)NC1C1CO1,3.03166,0.92464,0.85226,2.6131,83.22,-0.2417,0.071,0.3128,1486.945,0.192684,-404.30646,-404.296499,-404.295555,-404.341894,36.735,-2025.0135861031,-2038.315521885,-2050.763417918,-1877.6292922551 -gdb_103856,CCC1(C)OC1C1CC1,3.02944,0.93077,0.85745,1.7475,87.22,-0.2501,0.0896,0.3397,1516.4869,0.203781,-388.270599,-388.260408,-388.259464,-388.306256,37.863,-2151.1146571981,-2165.161446163,-2178.202338201,-1997.4929238901 -gdb_103857,CCC1(C)OC1C1CN1,2.80496,1.15508,0.94983,1.8989,82.35,-0.2424,0.0824,0.3248,1344.8505,0.193099,-404.312296,-404.302429,-404.301485,-404.347251,36.538,-2028.6757286271,-2042.0366502551,-2054.484546288,-1880.9908579681 -gdb_103858,CCC1(C)OC1C1CO1,2.76524,1.17232,0.96137,1.8889,79.35,-0.2602,0.0769,0.3371,1321.4067,0.180056,-424.191272,-424.181438,-424.180494,-424.226381,35.897,-1965.0030179061,-1977.4960945871,-1989.3509946151,-1824.152347766 -gdb_103859,CCC1(O)CC1C1CC1,3.00601,0.92142,0.85587,1.3178,87.11,-0.2429,0.0734,0.3164,1511.2243,0.204117,-388.264956,-388.254878,-388.253934,-388.300162,38.252,-2147.573623911,-2161.691321393,-2174.732213431,-1993.668884044 -gdb_103860,CCC1(O)CC1C1CO1,2.90664,1.09266,0.92202,0.8621,79.05,-0.2521,0.073,0.3251,1349.3644,0.180459,-424.18975,-424.180052,-424.179108,-424.224312,36.304,-1964.0479492081,-1976.626367113,-1988.481267141,-1822.854031645 -gdb_103861,CCC1(O)CC1N1CC1,3.01488,0.97888,0.90495,0.5999,84.29,-0.2316,0.074,0.3055,1432.9535,0.192245,-404.300699,-404.29082,-404.289876,-404.335544,37.232,-2021.3985067541,-2034.751898274,-2047.199794307,-1873.6446101051 -gdb_103862,COC1(C)CC1C1CC1,2.89336,0.98547,0.9123,1.0896,87.61,-0.2403,0.0871,0.3274,1454.753,0.203668,-388.255547,-388.245385,-388.244441,-388.290845,37.888,-2141.66939173,-2155.734378456,-2168.775270494,-1987.8223826911 -gdb_103863,COC1(C)CC1C1CO1,2.98455,0.9835,0.90649,2.4045,80.17,-0.2499,0.0816,0.3315,1409.228,0.179746,-424.178579,-424.168662,-424.167718,-424.213803,36.145,-1957.0380461691,-1969.479039603,-1981.333939631,-1816.2595395641 -gdb_103864,COC1(C)CC1N1CC1,2.50668,1.30614,1.1015,1.8824,83.19,-0.2083,0.0798,0.2881,1240.488,0.192131,-404.283584,-404.273713,-404.272768,-404.31824,36.798,-2010.6586902191,-2024.017101811,-2036.464370335,-1862.786194369 -gdb_103865,OCC1(O)CC1C1CC1,2.46595,1.15738,0.94143,2.0647,79.43,-0.2308,0.0638,0.2945,1332.0653,0.181408,-424.189567,-424.180031,-424.179086,-424.224346,36.327,-1963.9331150611,-1976.613189424,-1988.467461943,-1822.875366951 -gdb_103866,OCC1(O)CC1C1CN1,3.12109,1.03307,0.89624,0.8913,75.51,-0.2374,0.0608,0.2982,1345.817,0.170187,-440.227546,-440.218118,-440.217174,-440.261905,35.468,-1839.1611080281,-1851.01977311,-1862.281677133,-1704.217180105 -gdb_103867,OCC1(O)CC1C1CO1,2.7635,1.19108,0.97531,2.3854,71.91,-0.2389,0.058,0.2969,1245.2568,0.157674,-460.113645,-460.104442,-460.103498,-460.147823,34.477,-1779.9581439141,-1791.0694457771,-1801.738353795,-1651.6382009951 -gdb_103868,OCC1(O)CC1N1CC1,3.21167,0.9695,0.90531,1.4086,77.12,-0.229,0.0669,0.2959,1377.1231,0.169131,-440.222996,-440.213447,-440.212503,-440.257545,35.698,-1836.3059420781,-1848.088678571,-1859.3505825941,-1701.481240865 -gdb_103869,CC1(CO)CC1CC#C,4.29535,0.75239,0.7074,1.5943,85.61,-0.2555,0.0575,0.313,1635.2473,0.17944,-387.040213,-387.029659,-387.028715,-387.075983,38.686,-2006.887988638,-2018.929886348,-2030.784786376,-1866.708125619 -gdb_103870,CC1(CO)CC1CC#N,4.33735,0.75175,0.70808,4.5613,80.42,-0.2754,0.0378,0.3132,1601.3592,0.169281,-403.149244,-403.13909,-403.138146,-403.18482,36.524,-1926.7017510731,-1938.10547213,-1949.367376153,-1792.777525275 -gdb_103871,CC1(CO)CN1CC#C,3.3539,0.97934,0.95424,1.7418,81.04,-0.2348,0.0327,0.2675,1330.6411,0.168103,-403.075656,-403.065544,-403.064599,-403.110746,37.372,-1880.524618781,-1891.954695216,-1903.21597173,-1746.295423609 -gdb_103872,CC1(CO)CN1CC#N,3.11479,0.89597,0.84303,3.6367,76.86,-0.2554,0.0202,0.2755,1429.9697,0.157614,-419.182963,-419.173137,-419.172193,-419.218326,35.382,-1799.2565557,-1809.976919456,-1820.645827474,-1671.576044452 -gdb_103873,CC1(CO)NC1CC#C,4.18209,0.76887,0.71153,2.0059,82.09,-0.2454,0.0549,0.3003,1609.8953,0.168101,-403.084759,-403.074308,-403.073364,-403.120783,37.847,-1886.236833208,-1897.454184092,-1908.7160881151,-1752.5937314421 -gdb_103874,CC1(CO)NC1CC#N,2.94794,0.92855,0.78089,6.3134,76.98,-0.2545,0.0412,0.2957,1469.6696,0.157971,-419.196333,-419.18628,-419.185336,-419.23189,35.726,-1807.64635103,-1818.224270243,-1828.893178261,-1680.0875765281 -gdb_103875,CC1(CO)OC1CC#C,4.24803,0.79153,0.73119,1.6674,78.1,-0.2611,0.0473,0.3083,1562.516,0.155632,-422.971505,-422.961339,-422.960395,-423.007137,36.856,-1827.439867417,-1837.947505622,-1848.61641364,-1700.288346256 -gdb_103876,CC1(CO)OC1CC#N,4.32842,0.78701,0.72968,3.7889,73.07,-0.2751,0.026,0.3011,1533.6616,0.145362,-439.078785,-439.068987,-439.068043,-439.114256,34.773,-1746.1548615931,-1756.004242857,-1766.08015487,-1625.2796854501 -gdb_103877,CCC1(C)CC1CC#C,3.43176,0.80419,0.73773,0.8749,92.78,-0.2522,0.0587,0.3109,1651.263,0.20301,-351.118233,-351.10752,-351.106576,-351.154179,39.906,-2192.179473667,-2205.8993304431,-2218.940222481,-2038.9951141321 -gdb_103878,CCC1(C)CC1CC#N,3.42141,0.80639,0.73936,4.3378,87.54,-0.279,0.0391,0.3181,1616.5891,0.192879,-367.2274,-367.217085,-367.21614,-367.263136,37.746,-2112.078577326,-2125.1590024311,-2137.606270955,-1965.139814868 -gdb_103879,CCC1(C)CN1CC#C,2.33137,1.25375,1.00559,0.9263,88.16,-0.2246,0.0396,0.2642,1307.4958,0.191173,-367.150287,-367.139845,-367.138901,-367.185429,39.06,-2063.689475809,-2076.690207271,-2089.138103304,-1916.3779730051 -gdb_103880,CCC1(C)CN1CC#N,2.93204,0.95179,0.81929,4.882,84.22,-0.2466,0.026,0.2726,1471.6919,0.180796,-383.258689,-383.248563,-383.247619,-383.29401,36.947,-1983.108535083,-1995.4183791361,-2007.273279164,-1842.2867303571 -gdb_103881,CCC1(C)NC1CC#N,3.50424,0.81745,0.74665,4.7807,84.21,-0.258,0.0387,0.2967,1587.9332,0.181442,-383.27283,-383.26261,-383.261666,-383.30869,36.958,-1991.982139852,-2004.2329980591,-2016.087898087,-1851.498562477 -gdb_103882,CCC1(C)OC1CC#C,3.43171,0.84201,0.76455,2.0292,85.6,-0.2562,0.0529,0.3092,1579.5956,0.178674,-387.048375,-387.037789,-387.036845,-387.084618,38.481,-2012.0097170961,-2024.031534518,-2035.886434546,-1872.126665834 -gdb_103883,CCC1(C)OC1CC#N,3.43522,0.84261,0.76422,5.1547,80.45,-0.2773,0.0317,0.309,1548.2915,0.168444,-403.156151,-403.145939,-403.144995,-403.192273,36.37,-1931.0359557361,-1942.403281271,-1953.665185294,-1797.454349852 -gdb_103884,CCC1(O)CC1CC#C,3.67531,0.79905,0.74002,1.6725,85.38,-0.2522,0.0553,0.3075,1606.4687,0.179119,-387.044284,-387.033812,-387.032868,-387.079978,38.852,-2009.4425777771,-2021.535931225,-2033.390831253,-1869.215024074 -gdb_103885,CCC1(O)CC1CC#N,3.66108,0.8011,0.74174,4.6442,80.22,-0.269,0.036,0.305,1571.8268,0.168917,-403.153157,-403.143062,-403.142118,-403.188698,36.72,-1929.1571937901,-1940.597937878,-1951.859841901,-1795.211005177 -gdb_103886,COC1(C)CC1CC#C,3.35213,0.8805,0.79824,1.6535,85.68,-0.2484,0.0623,0.3107,1522.0591,0.178795,-387.036023,-387.025538,-387.024594,-387.071683,38.423,-2004.2587259281,-2016.3439217591,-2028.198821787,-1864.0098369191 -gdb_103887,COC1(C)CC1CC#N,3.32192,0.88948,0.80445,4.7578,80.52,-0.2632,0.043,0.3062,1482.6843,0.168636,-403.145664,-403.135569,-403.134625,-403.18119,36.266,-1924.4552688531,-1935.896012941,-1947.157916964,-1790.4996676051 -gdb_103888,OCC1(O)CC1CC#C,3.07717,0.90992,0.79359,2.2364,77.98,-0.2564,0.0504,0.3068,1463.4024,0.156269,-422.967862,-422.957934,-422.95699,-423.003062,36.951,-1825.1538521301,-1835.810837477,-1846.479745495,-1697.731247081 -gdb_103889,OCC1(O)CC1CC#N,3.04877,0.91905,0.79834,4.7278,72.85,-0.2717,0.0323,0.304,1425.708,0.146009,-439.076546,-439.066976,-439.066032,-439.111591,34.873,-1744.7498689421,-1754.7423222581,-1764.818234271,-1623.607373965 -gdb_103890,CC1(CO)CC1CC=O,4.29571,0.6993,0.66974,2.8441,80.93,-0.2441,-0.0187,0.2254,1701.6144,0.179228,-424.219062,-424.208468,-424.207523,-424.255624,37.525,-1982.4414930161,-1994.457662857,-2006.311935376,-1842.502593453 -gdb_103891,CC1(CO)CC1NC=O,2.95245,1.00824,0.91709,2.4532,76.44,-0.2455,0.0263,0.2718,1347.6143,0.169138,-440.292116,-440.281883,-440.280939,-440.327776,36.619,-1879.6793641581,-1891.032884495,-1902.294788518,-1745.551825444 -gdb_103892,CC1(CO)CC1OC=N,3.72339,0.8212,0.7878,2.6388,78.14,-0.2531,0.0174,0.2705,1512.0731,0.168377,-440.25973,-440.249405,-440.248461,-440.29589,36.589,-1859.3568576841,-1870.6526471931,-1881.914551216,-1725.54307347 -gdb_103893,CC1(CO)CC1OC=O,2.89951,0.90752,0.84849,4.355,73.59,-0.2652,0.0055,0.2707,1430.5474,0.156246,-460.164139,-460.154067,-460.153123,-460.200073,35.604,-1811.6435833601,-1822.209579902,-1832.87848792,-1684.4255462451 -gdb_103894,CC1(CO)CN1CC=O,4.48971,0.72502,0.69055,1.9266,76.76,-0.2437,-0.0256,0.2181,1639.1676,0.167403,-440.25505,-440.244741,-440.243796,-440.291144,36.61,-1856.420115564,-1867.725945217,-1878.987221731,-1722.564915756 -gdb_103895,CC1(CO)NC1CC=O,2.98781,0.85574,0.73916,4.8218,77.36,-0.2332,-0.0142,0.2191,1557.1384,0.16814,-440.266442,-440.255999,-440.255055,-440.302845,36.651,-1863.568698092,-1874.790441539,-1886.052345562,-1729.907398565 -gdb_103896,CC1(CO)OC1CC=O,4.46583,0.73146,0.68977,1.7344,73.33,-0.2538,-0.0293,0.2245,1625.6592,0.155515,-460.150048,-460.139854,-460.13891,-460.186406,35.705,-1802.8013540411,-1813.2907944851,-1823.9597025031,-1675.849380742 -gdb_103897,CCC1(C)CC1CC=O,3.36126,0.75483,0.69726,2.9883,88.06,-0.2422,-0.0177,0.2245,1713.5605,0.202943,-388.297011,-388.286307,-388.285363,-388.333541,38.694,-2167.6884249061,-2181.4133017541,-2194.454193792,-2014.6145069551 -gdb_103898,CCC1(C)CC1NC=O,2.29626,1.11146,1.02047,3.3342,83.38,-0.2432,0.0272,0.2704,1348.7535,0.192631,-404.370729,-404.360327,-404.359383,-404.406675,37.84,-2065.342962024,-2078.3681663371,-2090.81606237,-1918.2799527841 -gdb_103899,CCC1(C)CC1OC=O,2.59007,0.96082,0.84813,3.939,80.47,-0.2679,0.0033,0.2712,1471.8828,0.17958,-424.241917,-424.231558,-424.230614,-424.27832,36.873,-1996.7832112111,-2008.9468456671,-2020.801745695,-1856.7445377171 -gdb_103900,CCC1(C)CN1CC=O,3.35932,0.79587,0.7218,3.1251,84.3,-0.236,-0.0213,0.2147,1647.1925,0.190745,-404.332443,-404.321836,-404.320892,-404.368918,37.955,-2041.3181524501,-2054.2147174181,-2066.662613451,-1894.5870954711 -gdb_103901,CCC1(C)NC1CC=O,3.4411,0.77231,0.70895,3.3094,84.67,-0.2373,-0.0181,0.2192,1672.8939,0.191648,-404.342782,-404.332202,-404.331258,-404.379426,37.849,-2047.805968001,-2060.7194757121,-2073.167371745,-1901.1809600431 -gdb_103902,CCC1(C)OC1CC=O,3.3986,0.79597,0.72415,3.262,80.77,-0.249,-0.0245,0.2245,1631.1421,0.178652,-424.227163,-424.216578,-424.215634,-424.264033,37.278,-1987.5249434251,-1999.5467608471,-2011.4016608751,-1847.779316634 -gdb_103903,CCC1(O)CC1CC=O,3.36146,0.78208,0.71644,2.6335,80.29,-0.2456,-0.0195,0.2261,1635.5905,0.179127,-424.222806,-424.212365,-424.211421,-424.259247,37.553,-1984.7908867121,-1996.90306543,-2008.757965458,-1844.77605856 -gdb_103904,CCC1(O)CC1NC=O,2.34763,1.15312,1.01668,4.2766,76.36,-0.2427,0.0259,0.2686,1297.3275,0.168872,-440.294738,-440.284657,-440.283713,-440.330049,36.722,-1881.3246927561,-1892.773594461,-1904.035498484,-1746.978153401 -gdb_103905,CCC1(O)CC1OC=N,2.64871,0.98077,0.86153,3.0403,78.06,-0.2506,0.0203,0.2708,1438.4231,0.16798,-440.263999,-440.253747,-440.252803,-440.299976,36.783,-1862.0356936051,-1873.377291271,-1884.639195294,-1728.107075244 -gdb_103906,CCC1(O)CC1OC=O,2.68348,0.96774,0.85217,4.1488,73.27,-0.2695,0.0016,0.271,1422.2702,0.155674,-460.166844,-460.156733,-460.155789,-460.202965,35.824,-1813.3409952051,-1823.882518896,-1834.5514269141,-1686.240302273 -gdb_103907,COC1(C)CC1CC=O,3.31785,0.82082,0.74923,3.8956,81.09,-0.2398,-0.0145,0.2253,1584.8203,0.178823,-424.214498,-424.20406,-424.203115,-424.25066,37.149,-1979.5775419401,-1991.6916031851,-2003.545875704,-1839.387638777 -gdb_103908,COC1(C)CC1NC=O,3.25805,0.92551,0.82553,4.4851,78.84,-0.2341,0.0353,0.2694,1458.2487,0.168539,-440.287473,-440.277332,-440.276388,-440.323208,36.327,-1876.7658398711,-1888.1770910361,-1899.438995059,-1742.6853643321 -gdb_103909,COC1(C)CC1OC=N,2.54191,1.11582,0.96164,4.2255,78.36,-0.2486,0.0311,0.2797,1336.9511,0.167746,-440.251824,-440.241622,-440.240677,-440.287381,36.322,-1854.3957715301,-1865.7687446461,-1877.03002116,-1720.2035993891 -gdb_103910,COC1(C)CC1OC=O,2.51869,1.14281,0.97304,5.0344,73.37,-0.2636,0.0145,0.2781,1297.9719,0.15554,-460.1555,-460.145505,-460.144561,-460.190767,35.331,-1806.2225331091,-1816.836847844,-1827.505755862,-1678.585947491 -gdb_103911,OCC1(O)CC1CC=O,3.07995,0.85492,0.75891,1.8622,73.34,-0.241,-0.0255,0.2154,1503.9919,0.156267,-460.146007,-460.13608,-460.135135,-460.181956,35.745,-1800.2655901721,-1810.922575519,-1821.590856028,-1673.0569656921 -gdb_103912,OCC1(O)CC1NC=O,2.17922,1.55742,1.09816,4.4926,69.26,-0.2442,0.0038,0.248,1125.7771,0.147321,-476.229104,-476.220235,-476.219291,-476.262461,33.626,-1703.8055342011,-1714.237243817,-1724.31315583,-1581.34778036 -gdb_103913,OCC1(O)CC1OC=N,3.4672,0.86531,0.77537,1.8586,71.52,-0.2501,0.0181,0.2683,1476.9422,0.144955,-476.185997,-476.176115,-476.17517,-476.221553,35.202,-1676.7555037381,-1686.551546737,-1696.626831241,-1555.677642188 -gdb_103914,OCC1(O)CC1OC=O,3.48955,0.85774,0.76975,2.9982,66.65,-0.2589,-0.0008,0.2581,1455.1209,0.13266,-496.088653,-496.078933,-496.077989,-496.124157,34.232,-1627.9422061371,-1636.95135285,-1646.434268858,-1513.5692782521 -gdb_103915,CC1(CO)CC2(O)CC12,2.85385,1.21697,1.02194,0.3518,78.6,-0.2464,0.073,0.3194,1239.9091,0.18059,-424.189384,-424.179804,-424.17886,-424.223088,37.003,-1963.8182809141,-1976.470744881,-1988.325644909,-1822.085960629 -gdb_103916,CC12CC(C)(CO)C1N2,2.53646,1.38442,1.10548,2.5795,82.43,-0.2346,0.0673,0.3018,1212.7312,0.193217,-404.312833,-404.303161,-404.302217,-404.346578,37.183,-2029.0127009601,-2042.4959868431,-2054.943882876,-1880.5685444111 -gdb_103917,CC12CC(C)(CO)C1O2,3.18157,1.12331,1.04965,0.7269,78.76,-0.2439,0.0747,0.3186,1262.265,0.1799,-424.194479,-424.184757,-424.183813,-424.228473,36.802,-1967.0154392691,-1979.5787969581,-1991.433696986,-1825.4650965941 -gdb_103918,CC12CC(O)(CO)C1N2,3.42503,1.10252,1.0383,2.5429,75.39,-0.2389,0.0554,0.2943,1244.8921,0.169614,-440.239781,-440.230492,-440.229547,-440.273341,35.752,-1846.8386806431,-1858.7845694761,-1870.0458459901,-1711.393373029 -gdb_103919,CC12CC(O)(CO)C1O2,3.48285,1.10848,1.04681,1.1619,71.71,-0.2469,0.0576,0.3044,1225.2145,0.156576,-460.123058,-460.113763,-460.112819,-460.156704,35.305,-1785.8648861311,-1796.918457166,-1807.5873651841,-1657.211108424 -gdb_103920,CC12CC1C(C)(CO)C2,3.09021,1.11189,1.03298,1.1347,86.11,-0.2412,0.0762,0.3175,1305.4237,0.204292,-388.266442,-388.256594,-388.25565,-388.300441,38.086,-2148.506102285,-2162.7681268371,-2175.809018875,-1993.8439590551 -gdb_103921,CC12CC1C(C)(CO)O2,2.92766,1.22278,1.14845,2.6176,78.6,-0.2381,0.0729,0.311,1202.7473,0.180444,-424.195022,-424.185609,-424.184665,-424.228601,36.428,-1967.3561766561,-1980.1134346261,-1991.968334654,-1825.5454177461 -gdb_103922,CC12CC1C(O)(CO)C2,3.341,1.10498,1.03255,1.9716,79.11,-0.235,0.0629,0.2979,1266.7064,0.180996,-424.196569,-424.187147,-424.186203,-424.230186,36.594,-1968.3269330791,-1981.078543468,-1992.933443496,-1826.5400195111 -gdb_103923,CC12CN1C(C)(CO)C2,3.17855,1.14555,1.05545,0.8313,82.06,-0.2289,0.0666,0.2955,1263.0862,0.192654,-404.307816,-404.298116,-404.297172,-404.341809,37.326,-2025.864488307,-2039.3302039381,-2051.778099971,-1877.57595399 -gdb_103924,CCC1(C)CC2(C)CC12,3.01849,1.09962,1.02115,0.2387,93.06,-0.2401,0.0847,0.3248,1367.865,0.22769,-352.344194,-352.334141,-352.333196,-352.378347,39.376,-2333.6294149021,-2349.5405331061,-2363.766789645,-2165.9489699581 -gdb_103925,CCC1(C)CC2(C)NC12,3.06341,1.10824,1.03104,1.6694,89.84,-0.2187,0.0818,0.3005,1343.7453,0.216239,-368.385883,-368.375947,-368.375003,-368.419921,38.659,-2211.185466259,-2226.2808227631,-2239.914710806,-2049.8102317471 -gdb_103926,CCC1(C)CC2(C)OC12,3.10944,1.1109,1.03529,1.7375,85.74,-0.2419,0.085,0.327,1325.0605,0.203345,-388.272395,-388.262499,-388.261555,-388.306474,38.056,-2152.2416633621,-2166.4735674821,-2179.51445952,-1997.6297208521 -gdb_103927,CCC1(C)CC2(O)CC12,3.06579,1.10591,1.02712,1.1401,85.61,-0.2448,0.0815,0.3263,1311.4008,0.204014,-388.26665,-388.256875,-388.255931,-388.300522,38.273,-2148.6366241571,-2162.9444568661,-2175.985348904,-1993.8947872841 -gdb_103928,CCC1(C)OC2(C)CC12,2.91744,1.1975,1.11623,1.4263,85.94,-0.2266,0.0851,0.3116,1271.6513,0.203317,-388.271215,-388.261319,-388.260375,-388.30534,38.175,-2151.501202742,-2165.7331068621,-2178.7739989,-1996.918125646 -gdb_103929,CCC1(O)CC2(C)CC12,3.1888,1.09979,1.02876,1.1669,86.09,-0.2369,0.0716,0.3085,1325.359,0.203849,-388.272681,-388.262814,-388.26187,-388.306743,38.325,-2152.421130936,-2166.671232817,-2179.712124855,-1997.798520773 -gdb_103930,CCC1(O)CC2(C)NC12,3.23829,1.10579,1.03875,0.8619,82.78,-0.2218,0.07,0.2918,1301.6759,0.192447,-404.313838,-404.304093,-404.303149,-404.347766,37.611,-2029.643347505,-2043.0808252311,-2055.528721264,-1881.314025103 -gdb_103931,CCC1(O)CC2(C)OC12,3.28246,1.10836,1.04469,1.7147,78.72,-0.246,0.0634,0.3094,1282.295,0.17956,-424.199479,-424.189779,-424.188835,-424.23346,36.989,-1970.1529842691,-1982.730147156,-1994.585047184,-1828.594483977 -gdb_103932,CCC1(O)CC2(O)CC12,3.24291,1.10411,1.03475,2.4091,78.64,-0.2416,0.0703,0.3119,1269.3807,0.180196,-424.194457,-424.184888,-424.183944,-424.228186,37.201,-1967.0016340711,-1979.661000637,-1991.515900665,-1825.285001511 -gdb_103933,COC1(C)CC2(C)CC12,3.11312,1.16711,1.07292,1.1506,86.43,-0.2375,0.0868,0.3244,1283.5475,0.203677,-388.264101,-388.254287,-388.253342,-388.298028,37.842,-2147.037103716,-2161.3204635741,-2174.360728103,-1992.329779838 -gdb_103934,COC1(C)CC2(C)NC12,3.19575,1.16443,1.07453,2.2226,83.12,-0.2208,0.0801,0.3009,1266.1424,0.192087,-404.300605,-404.290868,-404.289924,-404.334578,37.139,-2021.3395209081,-2034.782018706,-2047.229914739,-1873.0384364111 -gdb_103935,COC1(C)CC2(C)OC12,3.25105,1.16575,1.07938,2.7106,79.07,-0.2437,0.0853,0.329,1248.1593,0.179225,-424.186657,-424.176968,-424.176023,-424.220656,36.516,-1962.1070638711,-1974.6911293571,-1986.545401876,-1820.559858741 -gdb_103936,COC1(C)CC2(O)CC12,3.15865,1.17563,1.08038,1.3111,78.96,-0.2404,0.0805,0.3209,1226.9958,0.180015,-424.186169,-424.176632,-424.175687,-424.219837,36.727,-1961.8008394791,-1974.480286333,-1986.334558852,-1820.0459288701 -gdb_103937,OCC1(O)CC2(O)CC12,3.39651,1.10927,1.04035,3.2064,71.71,-0.2401,0.0615,0.3015,1210.1641,0.157306,-460.118261,-460.109129,-460.108185,-460.151573,35.481,-1782.8547254581,-1794.01058046,-1804.679488478,-1653.991359745 -gdb_103938,CC1(CC2(C1)CC2)CO,2.97262,1.08129,0.95438,1.4688,86.22,-0.2542,0.0689,0.3231,1357.1839,0.204529,-388.266229,-388.256528,-388.255584,-388.300601,37.591,-2148.3724428681,-2162.726711243,-2175.767603281,-1993.944360495 -gdb_103939,CC1(CO)CC2(CC2)O1,3.02435,1.16244,1.0314,2.2996,79.02,-0.2314,0.0729,0.3042,1263.1495,0.180839,-424.198872,-424.189613,-424.188669,-424.232873,35.782,-1969.7720863061,-1982.625980662,-1994.48088069,-1828.226136194 -gdb_103940,CC1(CO)CC2(CN2)C1,3.00494,1.08365,0.95671,1.3425,82.55,-0.2387,0.0655,0.3042,1330.0694,0.193341,-404.308963,-404.299433,-404.298488,-404.343169,36.683,-2026.5842411301,-2040.1566332911,-2052.603901815,-1878.42936623 -gdb_103941,CC1(CO)CC2(CO2)C1,3.05174,1.07812,0.95372,1.9549,78.7,-0.2582,0.0629,0.3211,1312.8638,0.180579,-424.192596,-424.18318,-424.182235,-424.226709,35.95,-1965.8338398221,-1978.589215265,-1990.443487784,-1824.3581707181 -gdb_103942,CCC1(CC2(C1)CC2)C,3.36931,0.97692,0.91814,0.179,93.47,-0.2585,0.0826,0.3411,1455.9406,0.227977,-352.3431,-352.333165,-352.33222,-352.377724,38.837,-2332.942920056,-2348.9280843221,-2363.154340861,-2165.5580318511 -gdb_103943,CCC1(C)CC2(CC2)O1,3.0521,1.11503,1.00105,1.4475,86.32,-0.2214,0.0814,0.3028,1342.0528,0.203763,-388.274299,-388.264573,-388.263629,-388.308801,37.559,-2153.436440498,-2167.7750211481,-2180.815913186,-1999.0899342951 -gdb_103944,CCC1(C)CC2(CO2)C1,3.48028,0.97605,0.9199,1.8891,85.93,-0.256,0.0761,0.3321,1409.0478,0.204024,-388.269629,-388.25998,-388.259036,-388.303932,37.208,-2150.5059734681,-2164.8928723111,-2177.933764349,-1996.034592974 -gdb_103945,CCC1(CC2(C1)CC2)O,3.08231,1.06519,0.95107,1.3815,86.19,-0.2478,0.0701,0.3178,1371.9072,0.204148,-388.272298,-388.262569,-388.261625,-388.306637,37.844,-2152.180794989,-2166.517493112,-2179.55838515,-1997.732004819 -gdb_103946,CCC1(O)CC2(CN2)C1,3.11289,1.07475,0.9576,2.2262,82.6,-0.2379,0.0658,0.3038,1342.8125,0.192886,-404.313862,-404.304285,-404.303341,-404.348178,36.965,-2029.658407721,-2043.201306959,-2055.649202992,-1881.572558811 -gdb_103947,CCC1(O)CC2(CO2)C1,3.73253,0.97129,0.92798,2.0097,78.99,-0.2562,0.0619,0.3182,1367.3655,0.180139,-424.19782,-424.188368,-424.187424,-424.232084,36.169,-1969.111946838,-1981.8447319571,-1993.699631985,-1827.731031593 -gdb_103948,CC1(CC2(C1)CC2)OC,3.53671,1.02023,0.95666,1.0401,86.75,-0.2406,0.0861,0.3267,1372.1678,0.203827,-388.261622,-388.251903,-388.250958,-388.295916,37.407,-2145.481508905,-2159.8244821181,-2172.864746647,-1991.00448083 -gdb_103949,COC1(C)CC2(CN2)C1,3.58375,1.02204,0.95859,2.5106,83.06,-0.2395,0.0799,0.3195,1345.6976,0.192638,-404.30381,-404.294272,-404.293328,-404.33793,36.491,-2023.3506872531,-2036.9180593421,-2049.365955375,-1875.141846579 -gdb_103950,COC1(C)CC2(CO2)C1,3.62036,1.0214,0.95741,2.4474,79.19,-0.2514,0.0754,0.3268,1327.0866,0.179871,-424.187422,-424.177995,-424.17705,-424.221483,35.757,-1962.5871082561,-1975.3355811001,-1987.189853619,-1821.078808684 -gdb_103951,C1CC12CC(C2)(CO)O,3.16897,1.08174,0.96843,2.2983,78.81,-0.2551,0.065,0.3201,1302.0738,0.181316,-424.197387,-424.188159,-424.187214,-424.23111,36.069,-1968.840235441,-1981.713582576,-1993.567855095,-1827.119837827 -gdb_103952,OCC1(O)CC2(CN2)C1,3.27404,1.08272,0.97285,1.9151,75.58,-0.2386,0.0603,0.2988,1276.9392,0.170046,-440.238582,-440.229483,-440.228539,-440.272303,35.195,-1846.0862973521,-1858.1514128951,-1869.413316918,-1710.742018687 -gdb_103953,OCC1(O)CC2(CO2)C1,3.31859,1.08804,0.97786,1.1123,71.97,-0.2523,0.0592,0.3116,1254.3234,0.157065,-460.121983,-460.112937,-460.111993,-460.155803,34.562,-1785.1903139561,-1796.400134732,-1807.06904275,-1656.645722815 -gdb_103954,CC1(CO)CC2C(O)C12,3.24345,1.16149,1.04579,1.5376,77.86,-0.2483,0.0605,0.3088,1220.6192,0.181576,-424.186327,-424.177059,-424.176115,-424.219649,36.148,-1961.8999859011,-1974.748232676,-1986.603132704,-1819.927957178 -gdb_103955,CC1(CO)OC2C(O)C12,3.33609,1.23949,1.12314,1.7337,70.46,-0.2393,0.0561,0.2954,1136.8488,0.15797,-460.110783,-460.10204,-460.101096,-460.143719,34.087,-1778.1622131561,-1789.562169159,-1800.231077177,-1649.062904059 -gdb_103956,CC1C2CC(C)(CO)C12,2.46358,1.342,1.08005,1.2558,85.64,-0.2461,0.0733,0.3195,1243.7752,0.204938,-388.257436,-388.247752,-388.246808,-388.291338,37.575,-2142.854756231,-2157.2196922591,-2170.260584297,-1988.1317446281 -gdb_103957,CC1C2CC(C)(CO)N12,2.04434,1.7387,1.21166,1.7139,81.55,-0.222,0.0618,0.2838,1139.2344,0.193484,-404.295241,-404.285861,-404.284917,-404.328745,36.637,-2017.9735626321,-2031.6400811431,-2044.087977176,-1869.3781764141 -gdb_103958,CC1C2CC(O)(CO)C12,2.64041,1.31832,1.08555,2.1069,78.49,-0.2369,0.0608,0.2977,1201.3698,0.181646,-424.187884,-424.178632,-424.177688,-424.221342,36.079,-1962.8770174141,-1975.7353043331,-1987.590204361,-1820.9903299151 -gdb_103959,CC1C2N1CC2(C)CO,2.51066,1.34587,1.07659,1.6202,81.6,-0.2225,0.0635,0.286,1224.6609,0.193489,-404.294599,-404.285064,-404.28412,-404.328534,36.651,-2017.570701854,-2031.13995647,-2043.587852503,-1869.245772015 -gdb_103960,CC1C2N1CC2(O)CO,2.72378,1.32282,1.08946,3.857,74.77,-0.2205,0.0533,0.2737,1178.1251,0.169892,-440.223699,-440.214535,-440.213591,-440.257179,35.277,-1836.7470809051,-1848.7714083631,-1860.033312386,-1701.251572571 -gdb_103961,CC1C2OC(C)(CO)C12,2.48566,1.46085,1.14926,2.4768,78.14,-0.2412,0.0656,0.3068,1161.8547,0.181198,-424.183725,-424.174485,-424.173541,-424.217228,35.785,-1960.2672074831,-1973.13302451,-1984.987924538,-1818.408757889 -gdb_103962,CCC1(C)CC2C(C)C12,2.17912,1.46827,1.10837,0.1664,92.34,-0.2454,0.0806,0.326,1268.6208,0.228288,-352.335332,-352.325374,-352.32443,-352.369665,38.872,-2328.068430144,-2344.0391617031,-2358.266045751,-2160.5009368201 -gdb_103963,CCC1(C)CC2C(O)C12,2.42932,1.38542,1.10398,1.4696,85.17,-0.2441,0.0732,0.3174,1231.0682,0.204869,-388.262878,-388.253293,-388.252349,-388.296575,37.551,-2146.2696602091,-2160.6967196281,-2173.737611666,-1991.4180092611 -gdb_103964,CCC1(C)CC2C1N2C,3.22046,1.14656,1.03295,1.053,89.37,-0.2244,0.0775,0.3018,1310.3897,0.216423,-368.3679,-368.358155,-368.357211,-368.401688,38.031,-2199.9009719121,-2215.1161826351,-2228.750070678,-2038.3688601501 -gdb_103965,CCC1(C)CN2C(C)C12,2.42675,1.35375,1.07668,1.6937,88.64,-0.2209,0.073,0.2939,1273.8988,0.216694,-368.372826,-368.362988,-368.362044,-368.407084,38.028,-2202.992081246,-2218.148933632,-2231.782821675,-2041.7548987141 -gdb_103966,CCC1(C)OC2C(C)C12,2.42158,1.44091,1.12498,1.4417,85.39,-0.2305,0.0806,0.3111,1224.2552,0.204243,-388.259997,-388.250344,-388.2494,-388.293907,37.425,-2144.46180678,-2158.846195587,-2171.887087625,-1989.743815249 -gdb_103967,CCC1(C)OC2C(O)C12,2.47641,1.49072,1.16074,1.6841,77.58,-0.2326,0.0632,0.2958,1155.2642,0.180908,-424.186341,-424.177116,-424.176171,-424.219849,35.849,-1961.9087710271,-1974.784000689,-1986.6382732081,-1820.053458978 -gdb_103968,CCC1(O)CC2C(C)C12,2.28762,1.45014,1.12028,1.152,85.34,-0.2408,0.0751,0.316,1223.5653,0.204646,-388.264459,-388.254819,-388.253875,-388.298274,37.701,-2147.261751938,-2161.654298362,-2174.6951904,-1992.484147052 -gdb_103969,CCC1(O)CC2C(O)C12,2.5407,1.38125,1.11595,1.8211,78.09,-0.2392,0.0682,0.3074,1185.1969,0.180988,-424.191553,-424.182153,-424.181209,-424.225137,36.516,-1965.1793479351,-1977.9447635221,-1989.79966355,-1823.37172657 -gdb_103970,CCC1(O)CC2C1N2C,3.33311,1.17991,1.06683,2.332,82.41,-0.2245,0.0629,0.2874,1249.9369,0.192685,-404.300643,-404.291092,-404.290148,-404.334344,36.884,-2021.36336625,-2034.922580722,-2047.370476755,-1872.891599305 -gdb_103971,CCC1(O)CN2C(C)C12,2.56057,1.3383,1.08399,2.5506,81.62,-0.222,0.0615,0.2835,1231.276,0.192712,-404.300069,-404.290413,-404.289469,-404.334094,37.065,-2021.0031760841,-2034.496502111,-2046.944398144,-1872.734722055 -gdb_103972,CN1C2CC(C)(CO)C12,2.31195,1.5008,1.14763,1.1624,81.85,-0.2313,0.0565,0.2877,1174.1571,0.193095,-404.290923,-404.281398,-404.280453,-404.324749,36.672,-2015.2639787701,-2028.8395084761,-2041.286777,-1866.87065045 -gdb_103973,CN1C2CC(O)(CO)C12,2.52466,1.42765,1.13828,1.5702,74.81,-0.228,0.0516,0.2796,1142.6252,0.169937,-440.221183,-440.212194,-440.21125,-440.254441,34.964,-1835.168268261,-1847.3024097941,-1858.564313817,-1699.533452929 -gdb_103974,COC1(C)CC2C(C)C12,2.42902,1.47388,1.15211,1.0871,85.8,-0.2391,0.0834,0.3226,1201.8357,0.204249,-388.257446,-388.247726,-388.246782,-388.291365,37.358,-2142.8610313211,-2157.203377025,-2170.244269063,-1988.148687371 -gdb_103975,COC1(C)CC2C(O)C12,2.46384,1.56369,1.2069,2.6434,77.94,-0.2365,0.0737,0.3103,1121.3934,0.181245,-424.187172,-424.178048,-424.177104,-424.220376,35.584,-1962.430231006,-1975.3688390771,-1987.223739105,-1820.3841562211 -gdb_103976,COC1(C)CC2C1N2C,3.30346,1.2126,1.08324,1.8603,82.74,-0.2274,0.0815,0.3089,1230.7347,0.192198,-404.284571,-404.275027,-404.274083,-404.318199,36.596,-2011.2780416021,-2024.8416486371,-2037.28954467,-1862.7604665 -gdb_103977,COC1(C)CN2C(C)C12,2.50306,1.48094,1.15633,1.5993,82.05,-0.226,0.0728,0.2988,1177.5072,0.192734,-404.29446,-404.284919,-404.283975,-404.328214,36.437,-2017.4834781031,-2031.048967665,-2043.496863698,-1869.0449691351 -gdb_103978,OCC1(O)CC2C(O)C12,2.15792,1.77707,1.20428,3.1424,71.08,-0.2294,0.0514,0.2808,1066.6424,0.158063,-460.115472,-460.106608,-460.105664,-460.148538,34.606,-1781.1046028571,-1792.428630271,-1803.097538289,-1652.08686993 -gdb_103979,CC1(CO)CC2CC12O,2.55062,1.32055,1.2201,1.1492,78.06,-0.2452,0.0735,0.3187,1153.7302,0.180751,-424.189709,-424.18015,-424.179205,-424.223261,36.946,-1964.0222213391,-1976.6878629951,-1988.542135514,-1822.194519686 -gdb_103980,CC1(CO)OC2CC12O,2.60394,1.371,1.26815,2.8974,70.85,-0.2351,0.064,0.299,1096.7183,0.156988,-460.112664,-460.103569,-460.102625,-460.145838,35.121,-1779.3425575851,-1790.52163042,-1801.190538438,-1650.3925956301 -gdb_103981,CC12CC1CC2(C)CO,2.49231,1.31146,1.20066,1.6045,85.36,-0.2428,0.0743,0.3171,1202.5236,0.204395,-388.264959,-388.255139,-388.254194,-388.298715,38.091,-2147.575506438,-2161.8551012421,-2174.895365771,-1992.7608785211 -gdb_103982,CC12CC1CC2(O)CO,2.62643,1.33645,1.19868,2.4077,78.46,-0.2431,0.0624,0.3055,1157.9362,0.181331,-424.197516,-424.188156,-424.187212,-424.23093,36.435,-1968.9211841021,-1981.7117000491,-1993.566600077,-1827.0068862071 -gdb_103983,CC12CC1OC2(C)CO,2.54641,1.3626,1.25111,2.4916,77.91,-0.2352,0.0738,0.309,1144.2702,0.180652,-424.190456,-424.181079,-424.180135,-424.223873,36.269,-1964.4909705621,-1977.270818856,-1989.1257188841,-1822.5785551941 -gdb_103984,CC12CN1CC2(C)CO,2.55187,1.31741,1.21257,1.9747,81.48,-0.2245,0.0689,0.2934,1177.8589,0.192842,-404.304183,-404.294482,-404.293537,-404.337934,37.176,-2023.5847481101,-2037.0498362321,-2049.497104756,-1875.1443566151 -gdb_103985,CC12CN1CC2(O)CO,2.69699,1.33862,1.20659,2.686,74.75,-0.2277,0.0553,0.2829,1134.8414,0.169608,-440.236306,-440.227039,-440.226095,-440.269758,35.584,-1844.6580868681,-1856.617780899,-1867.879684922,-1709.1450082821 -gdb_103986,CC12NC1CC2(C)CO,2.53632,1.31264,1.20419,2.9286,82.19,-0.22,0.0727,0.2928,1181.4643,0.192904,-404.306483,-404.29676,-404.295816,-404.340232,37.356,-2025.0280188101,-2038.4793017341,-2050.927197767,-1876.5863722971 -gdb_103987,CC12NC1CC2(O)CO,2.67025,1.33475,1.20239,3.729,75.22,-0.2202,0.0604,0.2806,1138.393,0.169637,-440.233807,-440.22453,-440.223585,-440.267184,35.808,-1843.0899418771,-1855.0433608181,-1866.304637332,-1707.529800116 -gdb_103988,CC12OC1CC2(C)CO,2.56956,1.31043,1.20308,2.8927,78.18,-0.2437,0.0696,0.3132,1164.8956,0.179958,-424.193041,-424.183341,-424.182397,-424.226881,36.76,-1966.1130813271,-1978.6902442141,-1990.545144242,-1824.466102266 -gdb_103989,CC12OC1CC2(O)CO,2.70684,1.333,1.20005,4.0613,71.3,-0.2415,0.0555,0.297,1122.4485,0.156641,-460.120064,-460.110796,-460.109852,-460.153562,35.222,-1783.9861241851,-1795.0566379631,-1805.725545981,-1655.2394751461 -gdb_103990,CCC1(C)CC2CC12C,2.41531,1.29426,1.17625,0.2679,92.28,-0.2406,0.083,0.3236,1268.5316,0.228032,-352.342232,-352.332289,-352.331345,-352.376154,39.22,-2332.3982422441,-2348.3783864381,-2362.605270486,-2164.572842721 -gdb_103991,CCC1(C)CC2CC12O,2.48283,1.2994,1.18388,1.1606,84.99,-0.2428,0.0745,0.3173,1221.1759,0.204097,-388.266897,-388.257102,-388.256158,-388.300757,38.249,-2148.79161888,-2163.0869014091,-2176.127793447,-1994.042251899 -gdb_103992,CCC1(C)CC2NC12C,2.43003,1.30723,1.1958,1.6605,89.11,-0.2188,0.0796,0.2984,1242.1828,0.216594,-368.384605,-368.374776,-368.373832,-368.418423,38.489,-2210.3835097571,-2225.5460097241,-2239.179897767,-2048.8702232651 -gdb_103993,CCC1(C)CC2OC12C,2.43992,1.31315,1.20714,1.7521,85.02,-0.2418,0.081,0.3228,1221.672,0.203559,-388.271427,-388.261582,-388.260638,-388.305356,37.964,-2151.6342346501,-2165.8981417291,-2178.939033767,-1996.9281657901 -gdb_103994,CCC1(C)CN2CC12C,2.49608,1.30175,1.17233,1.7147,88.32,-0.2236,0.0776,0.3012,1246.3442,0.216323,-368.381683,-368.371809,-368.370865,-368.415695,38.393,-2208.5499284591,-2223.6841905211,-2237.318078564,-2047.1583787131 -gdb_103995,CCC1(C)OC2CC12C,2.51336,1.34456,1.20512,1.6568,85.2,-0.2266,0.0846,0.3112,1213.2178,0.20365,-388.265619,-388.255822,-388.254878,-388.299516,37.981,-2147.9896623781,-2162.2836898891,-2175.324581927,-1993.26351323 -gdb_103996,CCC1(C)OC2CC12O,2.58106,1.35084,1.21066,2.0855,78.08,-0.2271,0.0702,0.2974,1166.2489,0.1799,-424.18815,-424.178582,-424.177638,-424.22186,36.887,-1963.0439348081,-1975.703928883,-1987.558828911,-1821.315379577 -gdb_103997,CCC1(O)CC2CC12C,2.51397,1.31752,1.18749,1.077,85.46,-0.2363,0.0701,0.3064,1221.5059,0.204014,-388.272365,-388.262513,-388.261568,-388.306293,38.309,-2152.222838092,-2166.482352608,-2179.522617137,-1997.516141723 -gdb_103998,CCC1(O)CC2CC12O,2.57946,1.32979,1.20221,2.2281,78.06,-0.2227,0.0595,0.2822,1170.8291,0.180621,-424.198881,-424.189384,-424.188439,-424.232577,36.861,-1969.777733887,-1982.4822811011,-1994.33655362,-1828.04039353 -gdb_103999,CCC1(O)CC2NC12C,2.52538,1.32998,1.20606,0.6587,82.2,-0.2209,0.0694,0.2904,1195.7898,0.192526,-404.314189,-404.304421,-404.303477,-404.348099,37.612,-2029.8636031641,-2043.286648183,-2055.734544216,-1881.5229856 -gdb_104000,CCC1(O)CC2OC12C,2.53545,1.33471,1.21628,1.6563,78.18,-0.2449,0.0632,0.3081,1176.0532,0.179545,-424.199989,-424.190233,-424.189289,-424.233993,37.024,-1970.4730138591,-1983.015036242,-1994.86993627,-1828.928946274 -gdb_104001,CCC1(O)CN2CC12C,2.6024,1.32232,1.18352,2.3852,81.58,-0.2232,0.0622,0.2854,1200.1508,0.192333,-404.310646,-404.300864,-404.29992,-404.344657,37.468,-2027.6403387771,-2041.05459867,-2053.502494703,-1879.363099622 -gdb_104002,COC1(C)CC2CC12C,2.42943,1.39891,1.2591,1.0282,85.82,-0.2372,0.0854,0.3226,1184.4423,0.203959,-388.262673,-388.252934,-388.251989,-388.296428,37.715,-2146.1410208641,-2160.4714438971,-2173.511708426,-1991.3257654381 -gdb_104003,COC1(C)CC2CC12O,2.49753,1.40349,1.2676,0.8239,78.45,-0.2418,0.0807,0.3225,1137.8543,0.180128,-424.187248,-424.177702,-424.176758,-424.220887,36.669,-1962.4779216901,-1975.151720963,-1987.006620991,-1820.70481332 -gdb_104004,COC1(C)CC2NC12C,2.46318,1.39542,1.26933,2.057,82.55,-0.2205,0.0807,0.3012,1165.3708,0.192288,-404.299646,-404.289953,-404.289009,-404.333492,37.059,-2020.7377397771,-2034.2078479711,-2046.655744004,-1872.3569616371 -gdb_104005,COC1(C)CC2OC12C,2.47711,1.40002,1.28078,2.5703,78.54,-0.2433,0.0811,0.3244,1145.9546,0.179267,-424.186098,-424.176395,-424.175451,-424.220052,36.515,-1961.7562863401,-1974.3315667001,-1986.186466728,-1820.1808433051 -gdb_104006,COC1(C)CN2CC12C,2.51283,1.40503,1.25247,1.6285,82.01,-0.2251,0.0777,0.3028,1163.3628,0.192188,-404.301344,-404.291665,-404.290721,-404.335175,36.918,-2021.803250059,-2035.282143379,-2047.730039412,-1873.413059284 -gdb_104007,OCC1(O)CC2CC12O,2.66764,1.34431,1.21234,2.3375,71.2,-0.2234,0.0543,0.2777,1111.7087,0.157906,-460.122753,-460.113813,-460.112869,-460.155892,34.958,-1785.6734958861,-1796.949832616,-1807.618740634,-1656.701571116 -gdb_104008,CC1(CO)CC2CC1C2,2.90781,1.33537,1.21503,1.3277,84.71,-0.2619,0.0755,0.3373,1156.7071,0.207401,-388.277704,-388.269054,-388.26811,-388.310408,34.954,-2155.5731086431,-2170.586888977,-2183.627781015,-2000.098341258 -gdb_104009,CC1(CO)CC2CC1O2,3.00691,1.3425,1.22117,2.6195,77.31,-0.2425,0.0702,0.3127,1115.9969,0.183045,-424.200009,-424.191508,-424.190564,-424.232699,33.686,-1970.4855640391,-1983.815110217,-1995.670010245,-1828.1169496281 -gdb_104010,CC1(CO)OC2CC1C2,2.92639,1.44234,1.28817,2.6877,77.43,-0.243,0.0818,0.3248,1082.9767,0.183633,-424.203697,-424.195521,-424.194576,-424.235998,33.21,-1972.799817231,-1986.333303834,-1998.187576353,-1830.187101819 -gdb_104011,CCC1(C)CC2CC1C2,2.86541,1.30616,1.18809,0.0858,91.68,-0.286,0.0837,0.3697,1221.9209,0.230876,-352.354518,-352.345676,-352.344732,-352.387376,36.217,-2340.107817818,-2356.7788494211,-2371.005733469,-2171.6147487191 -gdb_104012,CCC1(C)CC2CC1O2,2.89955,1.34392,1.20838,1.5612,84.2,-0.2408,0.0838,0.3246,1174.0352,0.206444,-388.278165,-388.269423,-388.268479,-388.311001,35.038,-2155.8623902921,-2170.8184397981,-2183.859331836,-2000.470454095 -gdb_104013,CCC1(C)OC2CC1C2,2.90905,1.39795,1.25212,1.4327,84.8,-0.2343,0.0878,0.3221,1151.0881,0.20639,-388.278669,-388.269915,-388.268971,-388.311846,35.061,-2156.178654828,-2171.1271742261,-2184.168066264,-2001.0006992 -gdb_104014,CCC1(O)CC2CC1C2,3.01474,1.31308,1.21192,1.3048,84.67,-0.255,0.0719,0.3269,1173.6917,0.207033,-388.286818,-388.278185,-388.277241,-388.319507,35.138,-2161.292225669,-2176.316673656,-2189.357565694,-2005.808045649 -gdb_104015,CCC1(O)CC2CC1O2,3.05546,1.34486,1.22826,1.7083,77.23,-0.2426,0.0639,0.3065,1128.4845,0.182743,-424.208365,-424.199857,-424.198913,-424.241002,33.907,-1975.7290292431,-1989.054182858,-2000.909082886,-1833.327156855 -gdb_104016,COC1(C)CC2CC1C2,2.91862,1.40792,1.26537,0.9711,85.15,-0.243,0.0875,0.3305,1138.5063,0.206706,-388.275629,-388.267035,-388.266091,-388.30819,34.724,-2154.271027468,-2169.3199483061,-2182.360840344,-1998.706526296 -gdb_104017,COC1(C)CC2CC1O2,2.99688,1.42494,1.27503,2.5368,77.69,-0.2363,0.0854,0.3217,1099.8279,0.18213,-424.193046,-424.184487,-424.183543,-424.225807,33.583,-1966.1162188721,-1979.4093695281,-1991.264269556,-1823.7921576 -gdb_104018,COC1(C)OC2CC1C2,2.97796,1.50947,1.33323,0.7672,78.03,-0.2454,0.0945,0.34,1069.5156,0.182483,-424.205954,-424.19753,-424.196586,-424.238525,33.404,-1974.2161050441,-1987.593969415,-1999.4488694431,-1831.772817062 -gdb_104019,OCC1(O)CC2CC1C2,3.13036,1.32654,1.23263,2.1771,77.7,-0.2482,0.0632,0.3114,1112.1058,0.184206,-424.211289,-424.203126,-424.202182,-424.243496,33.359,-1977.5638655591,-1991.105509779,-2002.960409807,-1834.892164301 -gdb_104020,OCC1(O)CC2CC1O2,3.19613,1.35272,1.24704,1.4744,70.18,-0.2409,0.0578,0.2987,1068.2347,0.159809,-460.132686,-460.124613,-460.123669,-460.164971,32.16,-1791.9065427831,-1803.7269298161,-1814.395837834,-1662.398725327 -gdb_104021,CC1(CO)CC2CC2C1,2.90706,1.20631,1.12039,1.5018,84.37,-0.2579,0.074,0.3319,1231.1782,0.206373,-388.289066,-388.279919,-388.278975,-388.322538,36.113,-2162.702865901,-2177.404774262,-2190.4456663,-2007.710025428 -gdb_104022,CC1(CO)CC2CC2O1,2.95282,1.2947,1.19692,2.3757,77.29,-0.2379,0.0776,0.3156,1150.2244,0.182523,-424.21824,-424.209554,-424.20861,-424.251358,34.283,-1981.9256806181,-1995.1391376311,-2006.994037659,-1839.825640059 -gdb_104023,CC1(CO)CC2CN2C1,3.18451,1.16564,1.13345,2.2131,80.77,-0.2209,0.0706,0.2915,1206.8671,0.194842,-404.325246,-404.316204,-404.31526,-404.358652,35.166,-2036.8019701771,-2050.6805867301,-2063.128482763,-1888.145088077 -gdb_104024,CC1(CO)CC2NC2C1,2.93634,1.19737,1.11893,0.8788,80.93,-0.2361,0.0691,0.3052,1212.4309,0.195335,-404.332114,-404.323221,-404.322277,-404.365618,35.091,-2041.1117019891,-2055.083817383,-2067.531713416,-1892.516315771 -gdb_104025,CC1(CO)CC2OC2C1,3.25755,1.15859,1.13386,1.1085,76.85,-0.2557,0.0699,0.3256,1184.1604,0.182628,-424.219848,-424.211097,-424.210152,-424.252843,34.331,-1982.9347150901,-1996.107384018,-2007.961656537,-1840.757490924 -gdb_104026,CC1(CO)OC2CC2O1,3.09719,1.34606,1.23627,2.0401,70.37,-0.2391,0.0773,0.3164,1091.6539,0.157967,-460.142592,-460.134072,-460.133128,-460.17548,33.09,-1798.1226469371,-1809.662537447,-1820.331445465,-1668.993217408 -gdb_104027,CCC1(C)CC2CC2C1,3.07101,1.11828,1.07014,0.1612,91.25,-0.2579,0.0791,0.337,1319.7972,0.230046,-352.364854,-352.355577,-352.354633,-352.398395,37.24,-2346.593750842,-2362.9918160301,-2377.218700078,-2178.5292703901 -gdb_104028,CCC1(C)CC2CC2O1,3.03042,1.22082,1.14114,1.3082,84.69,-0.2307,0.0811,0.3118,1235.2604,0.205528,-388.292064,-388.282924,-388.28198,-388.325647,36.033,-2164.584137883,-2179.2904388071,-2192.331330845,-2009.6609509091 -gdb_104029,CCC1(C)CC2CN2C1,2.67222,1.27047,1.14027,1.5971,87.62,-0.2218,0.0799,0.3017,1244.5616,0.218489,-368.400626,-368.391454,-368.39051,-368.434116,36.384,-2220.436831446,-2236.0116048261,-2249.645492869,-2058.7177220021 -gdb_104030,CCC1(C)CC2OC2C1,2.59058,1.33536,1.18149,1.7088,84.1,-0.2541,0.0843,0.3384,1200.8206,0.20595,-388.295524,-388.286507,-388.285563,-388.328689,35.744,-2166.7553190231,-2181.5388035541,-2194.579695592,-2011.5698332871 -gdb_104031,CCC1(C)OC2CC2O1,3.14425,1.27723,1.19394,0.8814,77.78,-0.2395,0.0859,0.3253,1169.3562,0.180885,-424.218713,-424.20974,-424.208795,-424.252156,34.807,-1982.2224923751,-1995.255854305,-2007.1101268241,-1840.326392241 -gdb_104032,CCC1(O)CC2CC2C1,2.75016,1.25029,1.13856,1.2506,84.17,-0.2534,0.0731,0.3265,1229.4915,0.206365,-388.294235,-388.285154,-388.284209,-388.327554,36.261,-2165.9464599221,-2180.689783877,-2193.730048406,-2010.857610572 -gdb_104033,CCC1(O)CC2CN2C1,2.81151,1.26756,1.1488,1.937,80.58,-0.2235,0.0663,0.2898,1200.1781,0.194647,-404.330107,-404.321148,-404.320204,-404.363367,35.346,-2039.8522914261,-2053.782991226,-2066.230887259,-1891.103793012 -gdb_104034,CCC1(O)CC2NC2C1,2.70522,1.31111,1.17532,1.4566,81.02,-0.2366,0.0755,0.3121,1184.022,0.195094,-404.339817,-404.330931,-404.329987,-404.372908,35.391,-2045.945403816,-2059.9219117731,-2072.369807806,-1897.090856381 -gdb_104035,CCC1(O)CC2OC2C1,2.71554,1.32891,1.18924,1.1991,77.02,-0.2559,0.0698,0.3257,1157.2753,0.182293,-424.225142,-424.216361,-424.215416,-424.258169,34.611,-1986.2567477361,-1999.410591394,-2011.264863913,-1844.099603858 -gdb_104036,COC1(C)CC2CC2C1,2.64124,1.40104,1.23581,1.1819,84.76,-0.2437,0.0826,0.3263,1166.9246,0.206172,-388.286653,-388.277683,-388.276739,-388.319678,35.746,-2161.1886866841,-2176.0016641381,-2189.042556176,-2005.915349688 -gdb_104037,COC1(C)CC2CC2O1,2.69741,1.50598,1.30406,0.5582,77.57,-0.2375,0.0898,0.3273,1094.9663,0.181872,-424.219394,-424.210598,-424.209654,-424.25239,34.374,-1982.6498260041,-1995.7942570271,-2007.649157055,-1840.4732293471 -gdb_104038,COC1(C)CC2CN2C1,2.70013,1.41872,1.2457,1.7161,81.19,-0.2169,0.0804,0.2973,1138.9527,0.19456,-404.323023,-404.314195,-404.313251,-404.355925,34.813,-2035.40701767,-2049.419921149,-2061.867817182,-1886.433871034 -gdb_104039,COC1(C)CC2NC2C1,3.17147,1.18341,1.13378,2.2776,81.53,-0.2373,0.0747,0.312,1216.0199,0.194492,-404.324809,-404.315856,-404.314912,-404.358262,34.994,-2036.5277487441,-2050.462213598,-2062.910109631,-1887.9003595671 -gdb_104040,COC1(C)CC2OC2C1,3.1191,1.20394,1.14819,2.5183,77.55,-0.2468,0.0846,0.3314,1188.9498,0.181737,-424.209579,-424.200724,-424.19978,-424.243169,34.191,-1976.4908251691,-1989.598233161,-2001.453133189,-1834.6869688581 -gdb_104041,OCC1(O)CC2CC2C1,2.82651,1.27722,1.16576,2.5074,76.79,-0.2565,0.0667,0.3232,1160.5928,0.183326,-424.221084,-424.21246,-424.211516,-424.253861,34.556,-1983.7103162141,-1996.9626787851,-2008.817578813,-1841.396295086 -gdb_104042,OCC1(O)CC2CN2C1,2.89208,1.2917,1.17515,1.8337,73.32,-0.232,0.0633,0.2952,1133.0677,0.171569,-440.256821,-440.248313,-440.247369,-440.289614,33.623,-1857.5314340031,-1869.967407365,-1881.229311388,-1721.604826986 -gdb_104043,OCC1(O)CC2NC2C1,2.84424,1.32687,1.20131,1.5871,73.93,-0.2367,0.0688,0.3055,1118.5509,0.17205,-440.266666,-440.258179,-440.257235,-440.299297,33.74,-1863.7092601081,-1876.158411159,-1887.420315182,-1727.6809966331 -gdb_104044,OCC1(O)CC2OC2C1,2.85381,1.34626,1.21663,0.872,69.96,-0.2545,0.0634,0.3179,1091.684,0.159239,-460.151872,-460.143492,-460.142547,-460.184447,32.957,-1803.9459304571,-1815.573672227,-1826.241952736,-1674.620090611 -gdb_104045,CC1(CO)CC2CCC12,3.25891,1.15953,1.05495,1.4131,85.06,-0.2584,0.0731,0.3315,1259.2946,0.205692,-388.262432,-388.253131,-388.252187,-388.296363,36.086,-2145.989791195,-2160.59506317,-2173.635955208,-1991.284977353 -gdb_104046,CC1(CO)CC2COC12,3.37165,1.19073,1.08463,2.2585,77.99,-0.2398,0.0687,0.3085,1197.2561,0.182017,-424.186559,-424.177558,-424.176613,-424.22008,34.297,-1962.0455679891,-1975.061359667,-1986.915632186,-1820.198413557 -gdb_104047,CC1(CO)CC2OCC12,3.39134,1.16412,1.07684,2.8855,77.85,-0.2377,0.0692,0.3069,1203.9363,0.181851,-424.184943,-424.175917,-424.174973,-424.218711,34.371,-1961.031513445,-1974.0316173981,-1985.8865174261,-1819.339353736 -gdb_104048,CC1(CO)NC2COC12,3.37338,1.22745,1.10857,1.0288,74.47,-0.2239,0.0592,0.283,1162.4863,0.170763,-440.230187,-440.221431,-440.220487,-440.263362,33.609,-1840.818359297,-1853.098710427,-1864.36061445,-1705.131460718 -gdb_104049,CC1(CO)OC2CCC12,3.3261,1.23738,1.12806,2.539,77.76,-0.2424,0.0696,0.312,1176.1099,0.182303,-424.197006,-424.188264,-424.18732,-424.230228,34.077,-1968.601154512,-1981.779471021,-1993.634371049,-1826.566374889 -gdb_104050,CC1(CO)OC2CNC12,3.38968,1.25671,1.13629,3.3164,74.49,-0.2298,0.068,0.2978,1147.4038,0.170982,-440.235186,-440.226565,-440.225621,-440.26817,33.434,-1843.9552767881,-1856.320341633,-1867.582245656,-1708.14852399 -gdb_104051,CC1(CO)OC2COC12,3.4402,1.26481,1.14941,1.9303,70.67,-0.2475,0.0556,0.3032,1121.2828,0.158397,-460.117453,-460.108946,-460.108002,-460.150437,32.428,-1782.3476981861,-1793.895746313,-1804.564654331,-1653.2785095211 -gdb_104052,CCC1(C)CC2CCC12,2.77169,1.19748,1.09825,0.0882,92.01,-0.2576,0.0802,0.3378,1300.9863,0.229151,-352.339076,-352.329584,-352.328639,-352.373267,37.352,-2330.41782384,-2346.6809745931,-2360.907231132,-2162.7612242381 -gdb_104053,CCC1(C)CC2COC12,2.71446,1.27913,1.15387,1.585,84.83,-0.2382,0.08,0.3182,1225.6867,0.205457,-388.264757,-388.255563,-388.254619,-388.298478,35.58,-2147.44874962,-2162.1211650581,-2175.162057096,-1992.6121588881 -gdb_104054,CCC1(C)CC2OCC12,2.73576,1.24924,1.14104,1.7762,84.77,-0.2376,0.077,0.3146,1233.0599,0.205392,-388.26184,-388.252644,-388.2517,-388.29585,35.598,-2145.6183058671,-2160.2894662871,-2173.330358325,-1990.963065236 -gdb_104055,CCC1(C)OC2CCC12,2.72127,1.30312,1.18772,1.5154,85.02,-0.2353,0.0796,0.3149,1213.2099,0.205268,-388.271119,-388.261905,-388.260961,-388.30491,35.873,-2151.440961878,-2166.1008271361,-2179.141719174,-1996.6482967761 -gdb_104056,CCC1(C)OC2COC12,2.71774,1.37073,1.22865,1.1088,77.91,-0.2443,0.0651,0.3093,1149.7898,0.181335,-424.193999,-424.185037,-424.184093,-424.227503,34.2,-1966.7142349491,-1979.7544994781,-1991.6093995061,-1824.856412864 -gdb_104057,CCC1(O)CC2CCC12,2.92875,1.19412,1.10618,1.2474,84.85,-0.2461,0.0718,0.3179,1257.6304,0.205406,-388.268021,-388.258757,-388.257813,-388.302018,36.267,-2149.496938996,-2164.125428804,-2177.166320842,-1994.833540748 -gdb_104058,CCC1(O)CC2COC12,2.85467,1.27406,1.16388,2.1872,77.65,-0.2414,0.0635,0.3049,1182.3951,0.181612,-424.192503,-424.18348,-424.182535,-424.22617,34.563,-1965.7754814851,-1978.777467965,-1990.631740484,-1824.0199433671 -gdb_104059,CCC1(O)CC2OCC12,2.85908,1.2531,1.15731,1.5193,77.7,-0.2397,0.0656,0.3053,1185.4021,0.181576,-424.190871,-424.181881,-424.180937,-424.22469,34.559,-1964.7513867971,-1977.774081074,-1989.628981102,-1823.091230047 -gdb_104060,COC1(C)CC2CCC12,2.81033,1.30335,1.17239,1.0257,85.36,-0.2397,0.082,0.3217,1208.5061,0.205243,-388.260076,-388.250873,-388.249929,-388.293695,35.79,-2144.5113799911,-2159.178147848,-2172.219039886,-1989.610783341 -gdb_104061,COC1(C)CC2COC12,2.8556,1.34252,1.20753,2.6478,78.34,-0.2386,0.0746,0.3132,1153.8624,0.181279,-424.178437,-424.169426,-424.168482,-424.212146,34.067,-1956.948939891,-1969.958456479,-1981.813356507,-1815.219757151 -gdb_104062,COC1(C)CC2OCC12,2.8089,1.3429,1.20764,2.2333,78.07,-0.2368,0.0771,0.3138,1149.8937,0.181407,-424.181818,-424.172883,-424.171939,-424.215305,34.101,-1959.0705478201,-1972.127755092,-1983.98265512,-1817.202058082 -gdb_104063,COC1(C)CN2CCC12,2.829,1.33248,1.20068,1.3824,81.72,-0.2087,0.0744,0.2832,1174.9106,0.193742,-404.293738,-404.284649,-404.283705,-404.327559,34.744,-2017.0304166051,-2030.879540235,-2043.327436268,-1868.63395074 -gdb_104064,OCC1(O)CC2CCC12,3.00023,1.20747,1.11076,0.8751,77.36,-0.2446,0.0634,0.308,1199.3059,0.182289,-424.190316,-424.181175,-424.18023,-424.224941,34.659,-1964.4031193021,-1977.33105972,-1989.185332239,-1823.248734806 -gdb_104065,OCC1(O)CC2COC12,2.56169,1.57186,1.22224,1.8888,69.99,-0.2354,0.055,0.2904,1064.4781,0.159245,-460.119446,-460.111066,-460.110122,-460.152739,32.378,-1783.5983236231,-1795.226065393,-1805.894973411,-1654.723035239 -gdb_104066,OCC1(O)CC2OCC12,2.97313,1.26914,1.18227,2.2187,70.67,-0.2419,0.0565,0.2984,1120.2854,0.15856,-460.114383,-460.105804,-460.104859,-460.147664,32.908,-1780.4212455561,-1791.924113035,-1802.592393544,-1651.538427064 -gdb_104067,OCC1(O)CN2CCC12,2.90876,1.26361,1.17952,1.2327,73.71,-0.2153,0.0606,0.2759,1144.7543,0.170937,-440.226919,-440.218242,-440.217298,-440.260412,33.518,-1838.7676598851,-1851.097584226,-1862.359488249,-1703.280309168 -gdb_104068,CC1=CCC(C)(CO)C1,2.85219,1.04604,1.00687,1.553,87.46,-0.2259,0.034,0.2599,1361.7742,0.204947,-388.313151,-388.303258,-388.302313,-388.347447,37.953,-2177.8164201661,-2192.0502068131,-2205.090471342,-2023.3406471091 -gdb_104069,CC1=CCC(O)(CO)C1,3.14955,1.03257,1.00164,2.2427,80.57,-0.2257,0.0335,0.2592,1321.49,0.181397,-424.243312,-424.233698,-424.232754,-424.277495,36.623,-1997.6585862661,-2010.2897149271,-2022.1446149551,-1856.226842792 -gdb_104070,CC1=NCC(C)(CO)O1,2.616,1.26287,1.09134,0.7032,75.58,-0.2446,0.0252,0.2698,1219.2764,0.169901,-440.317966,-440.308441,-440.307497,-440.352418,35.211,-1895.9004718081,-1907.6982685171,-1918.96017254,-1761.0149022221 -gdb_104071,CCC1(C)CC=C(C)C1,3.31431,0.97253,0.93541,0.2591,94.71,-0.2244,0.0359,0.2603,1459.9975,0.228144,-352.389175,-352.378984,-352.37804,-352.42375,39.315,-2361.8553972311,-2377.6799191931,-2391.906803241,-2194.439761085 -gdb_104072,CCC1(C)CN=C(C)O1,2.6094,1.22281,1.06848,1.567,82.8,-0.2372,0.035,0.2722,1288.0311,0.192917,-404.393938,-404.383966,-404.383022,-404.429082,36.837,-2079.906818405,-2093.201851588,-2105.649747621,-1932.3405469471 -gdb_104073,CCC1(O)CC=C(C)C1,3.50155,0.98507,0.937,1.1554,87.83,-0.2268,0.0354,0.2622,1416.3097,0.204302,-388.318466,-388.308458,-388.307514,-388.352996,38.268,-2181.1516305011,-2195.313253613,-2208.354145651,-2026.82269455 -gdb_104074,COC1(C)CC=C(C)C1,3.3779,1.01737,0.9791,0.8347,88.13,-0.2276,0.0326,0.2602,1379.7662,0.204106,-388.306943,-388.29699,-388.296046,-388.341354,37.82,-2173.920844294,-2188.116980401,-2201.157872439,-2019.5172347721 -gdb_104075,COC1(C)CN=C(C)O1,2.71113,1.28215,1.13414,2.2254,76.22,-0.2475,0.031,0.2785,1207.0997,0.16917,-440.316623,-440.307027,-440.306083,-440.350946,35.187,-1895.057727221,-1906.810970791,-1918.072874814,-1760.0912089741 -gdb_104076,COC1(C)CN=C(N)O1,2.75791,1.29615,1.14979,2.4072,72.63,-0.223,0.0594,0.2823,1167.6453,0.15889,-456.372188,-456.362947,-456.362003,-456.405991,34.654,-1781.3210934621,-1792.407922474,-1803.076830492,-1652.405644502 -gdb_104077,CC1(CO)CC=CC1=O,2.46674,1.52835,1.24508,4.2499,77.07,-0.246,-0.0563,0.1897,1081.7683,0.159341,-423.066462,-423.057818,-423.056873,-423.099557,33.063,-1887.0262395301,-1898.488946433,-1909.157226942,-1758.282728036 -gdb_104078,CC1(CO)NC=CC1=O,2.35717,1.521,1.23476,3.4829,74.49,-0.2185,-0.0283,0.1902,1078.4668,0.147519,-439.120357,-439.111481,-439.110537,-439.15366,33.417,-1772.2416657411,-1782.669610303,-1792.745522316,-1650.0060500861 -gdb_104079,CCC1(C)CC=CC1=O,2.31904,1.48426,1.24426,3.2711,84.1,-0.232,-0.0435,0.1885,1145.5273,0.182092,-387.138193,-387.128919,-387.127975,-387.172235,35.122,-2068.3713204581,-2081.2164296881,-2093.071329716,-1927.1071218871 -gdb_104080,CCC1(C)NC=CC1=O,2.34136,1.47957,1.21319,4.5429,81.6,-0.2138,-0.0238,0.19,1140.0328,0.170456,-403.19553,-403.186217,-403.185273,-403.229259,35.179,-1955.7466326471,-1967.6780887731,-1978.939992796,-1820.663397726 -gdb_104081,CCC1(O)CC=CC1=O,2.33819,1.52823,1.2957,2.925,76.91,-0.2427,-0.0549,0.1878,1088.6471,0.15867,-423.066711,-423.057858,-423.056914,-423.100061,33.691,-1887.1824892711,-1898.514046793,-1909.182954811,-1758.598992572 -gdb_104082,COC1(C)CC=CC1=O,2.35299,1.57439,1.30222,2.5473,77.77,-0.2233,-0.0503,0.173,1079.5279,0.157945,-423.052253,-423.043142,-423.042198,-423.086259,33.711,-1878.1099641491,-1889.2796243491,-1899.948532367,-1749.938113354 -gdb_104083,OCC1(O)CC=CC1=O,2.60294,1.56412,1.23937,3.5537,70.24,-0.2373,-0.0625,0.1748,1038.2073,0.136114,-458.993508,-458.985322,-458.984377,-459.026288,31.37,-1704.9137150951,-1714.886088123,-1724.368376622,-1589.0874763661 -gdb_104084,CC1(CO)CC=CC1O,2.3556,1.40293,1.14277,1.594,78.96,-0.2473,0.0132,0.2605,1169.5853,0.181741,-424.230394,-424.220825,-424.219881,-424.264383,36.542,-1989.5524250041,-2002.21179157,-2014.066691598,-1847.998944784 -gdb_104085,CC1C=CCC1(C)CO,2.3116,1.40101,1.13725,1.2768,86,-0.2328,0.0295,0.2623,1215.4022,0.205303,-388.30326,-388.293537,-388.292593,-388.337106,37.75,-2171.6097286471,-2185.9501918241,-2198.991083862,-2016.8515765401 -gdb_104086,CC1C=CCC1(O)CO,2.41467,1.42281,1.1465,2.2371,79.1,-0.2354,0.0276,0.2631,1168.7709,0.181847,-424.235443,-424.226021,-424.225077,-424.269219,36.341,-1992.720717945,-2005.4723283341,-2017.327228362,-1851.0335783081 -gdb_104087,CC1N=COC1(C)CO,2.50497,1.41925,1.17223,0.6615,74.32,-0.2496,0.0181,0.2678,1141.8386,0.170439,-440.30627,-440.297051,-440.296107,-440.340133,34.842,-1888.561126544,-1900.550941007,-1911.81284503,-1753.305954157 -gdb_104088,CCC1(C)CC=CC1C,2.27799,1.34841,1.135,0.1302,92.99,-0.2352,0.0291,0.2643,1275.3352,0.228752,-352.378834,-352.36893,-352.367986,-352.412811,38.98,-2355.366326662,-2371.3709437071,-2385.597827755,-2187.575440134 -gdb_104089,CCC1(C)CC=CC1O,2.31591,1.35992,1.1545,1.572,85.79,-0.2484,0.0118,0.2602,1225.4349,0.205244,-388.306775,-388.297064,-388.29612,-388.340743,37.766,-2173.8154227821,-2188.1634160671,-2201.204308105,-2019.133826773 -gdb_104090,CCC1(C)OC=NC1C,2.32985,1.40886,1.20473,1.8156,81.64,-0.243,0.0281,0.2712,1191.1932,0.193593,-404.381239,-404.371582,-404.370638,-404.41588,36.428,-2071.9380816141,-2085.430780132,-2097.878676165,-1924.0561731291 -gdb_104091,CCC1(O)CC=CC1C,2.35958,1.37278,1.14075,1.3334,86.06,-0.2374,0.0291,0.2665,1230.9722,0.204843,-388.308861,-388.299101,-388.298157,-388.342803,37.979,-2175.124406556,-2189.4416519,-2202.482543938,-2020.426495313 -gdb_104092,CCC1(O)CC=CC1O,2.39753,1.38345,1.15818,2.5542,78.92,-0.2502,0.0104,0.2606,1182.4209,0.181308,-424.235453,-424.225878,-424.224934,-424.26949,36.751,-1992.7269930351,-2005.3825945471,-2017.237494575,-1851.203633247 -gdb_104093,COC1(C)CC=CC1C,2.31067,1.45156,1.20896,0.9953,86.53,-0.2373,0.0265,0.2638,1192.4851,0.204601,-388.298497,-388.288745,-388.287801,-388.332498,37.515,-2168.62090328,-2182.943168696,-2195.984060734,-2013.9600150681 -gdb_104094,COC1(C)CC=CC1O,2.13364,1.55581,1.29904,2.5653,79.07,-0.2427,0.021,0.2637,1125.6703,0.181477,-424.226653,-424.217343,-424.216398,-424.260122,35.99,-1987.2049138351,-2000.0268052321,-2011.881077751,-1845.3251289351 -gdb_104095,COC1(C)OC=NC1C,2.26996,1.55574,1.31831,2.3429,75.18,-0.2522,0.024,0.2762,1102.7463,0.169543,-440.305865,-440.296432,-440.295488,-440.339952,34.896,-1888.3069853991,-1900.162512936,-1911.424416959,-1753.192375028 -gdb_104096,OCC1(O)CC=CC1O,2.4557,1.41241,1.17153,2.235,72.01,-0.2473,0.0109,0.2582,1121.5093,0.158406,-460.160506,-460.15136,-460.150415,-460.194266,35.01,-1809.3638431631,-1820.5109130391,-1831.179193548,-1680.781601482 -gdb_104097,CC1(CO)CC(=O)CO1,2.86486,1.17939,1.09917,1.191,71.18,-0.2522,-0.0312,0.2211,1186.3938,0.157556,-460.18739,-460.178355,-460.177411,-460.221235,34.05,-1826.2337951191,-1837.4505184941,-1848.1194265121,-1697.7048917031 -gdb_104098,CC1(CO)CCC(=N)O1,2.4815,1.30713,1.14421,2.3611,76.08,-0.2587,0.0244,0.2831,1181.7869,0.171055,-440.316419,-440.307413,-440.306469,-440.350018,34.475,-1894.9297153851,-1907.053189265,-1918.315093288,-1759.508880622 -gdb_104099,CC1(CO)CCC(=O)C1,2.90687,1.103,0.98945,3.9792,78.14,-0.2331,-0.0107,0.2224,1283.8846,0.181273,-424.261792,-424.252293,-424.251348,-424.296029,35.96,-2009.2549525861,-2021.958244782,-2033.812517301,-1867.857094598 -gdb_104100,CC1(CO)CCC(=O)N1,2.50692,1.23265,1.09213,2.7235,75.17,-0.2432,0.0294,0.2726,1212.8421,0.171149,-440.337611,-440.328359,-440.327414,-440.371581,35.063,-1908.2278861131,-1920.196992779,-1931.458269293,-1773.039857189 -gdb_104101,CC1(CO)CCC(=O)O1,2.49076,1.31198,1.13916,3.7389,71.09,-0.2695,0.0086,0.2781,1163.3443,0.158861,-460.219142,-460.210279,-460.209335,-460.252672,33.52,-1846.1584608871,-1857.4831158101,-1868.1520238281,-1717.4318921361 -gdb_104102,CC1(CO)CNC(=O)C1,2.92309,1.11572,1.05882,3.3233,75,-0.2358,0.0383,0.2741,1233.9961,0.171161,-440.333791,-440.324485,-440.32354,-440.367675,35.056,-1905.8308017331,-1917.766022913,-1929.027299427,-1770.588807035 -gdb_104103,CC1(CO)CNC(=O)N1,2.58231,1.29903,1.11932,4.4986,71.6,-0.2421,0.0574,0.2995,1164.3462,0.16028,-456.395725,-456.386665,-456.385721,-456.42917,34.285,-1796.0907727951,-1807.2911809361,-1817.960088954,-1666.9506756131 -gdb_104104,CC1(CO)CNC(=O)O1,2.60261,1.32364,1.14766,4.3857,67.7,-0.264,0.0488,0.3128,1134.1622,0.147989,-476.278963,-476.27022,-476.269276,-476.312314,32.842,-1735.092505432,-1745.6032811821,-1755.679193195,-1612.6309865371 -gdb_104105,CC1(CO)COC(=N)C1,2.86838,1.15892,1.0894,2.7852,76.13,-0.2531,0.0326,0.2857,1217.6377,0.170959,-440.307761,-440.298555,-440.297611,-440.341527,34.667,-1889.4967424631,-1901.494714543,-1912.756618566,-1754.180701703 -gdb_104106,CC1(CO)COC(=N)O1,2.60673,1.34852,1.15803,3.6338,69.07,-0.2588,0.0492,0.308,1130.042,0.147352,-476.246484,-476.237741,-476.236797,-476.280005,32.666,-1714.7116406211,-1725.2224163711,-1735.2983283841,-1592.356798256 -gdb_104107,CC1(CO)COC(=O)C1,2.91537,1.14691,1.08096,4.1126,70.95,-0.2619,0.0162,0.2781,1201.2801,0.158762,-460.210198,-460.20115,-460.200206,-460.243866,33.725,-1840.5460203911,-1851.7545861491,-1862.423494167,-1711.9060478821 -gdb_104108,CC1(CO)COC(=O)N1,2.62339,1.30997,1.12005,5.3004,67.82,-0.2582,0.0481,0.3064,1144.8897,0.147761,-476.273762,-476.264863,-476.263919,-476.30731,33,-1731.8288311231,-1742.241715469,-1752.317627482,-1609.490931501 -gdb_104109,CC1(CO)COC(=O)O1,2.65741,1.32395,1.14561,4.1341,64.07,-0.2833,0.0353,0.3186,1117.9821,0.135475,-496.154344,-496.145784,-496.14484,-496.187819,31.496,-1669.1638998561,-1678.900957009,-1688.383873017,-1553.51775621 -gdb_104110,CC1(CO)OCC(=N)O1,2.32912,1.5239,1.30147,2.5091,69.12,-0.2585,0.0215,0.2801,1071.5126,0.14663,-476.24055,-476.231652,-476.230707,-476.274105,33.193,-1710.9880022151,-1721.40151407,-1731.476798574,-1588.654495156 -gdb_104111,CC1(CO)OCC(=O)O1,2.33815,1.53967,1.31035,2.6477,64.3,-0.2652,0.0048,0.2699,1047.5401,0.134388,-496.143067,-496.134318,-496.133373,-496.176503,32.256,-1662.0874808631,-1671.7059388151,-1681.1882273141,-1546.4168643661 -gdb_104112,CCC1(C)CC(=O)CO1,3.44452,1.04949,1.00681,2.1539,78.49,-0.2411,-0.0223,0.2188,1296.0747,0.180625,-424.262244,-424.252777,-424.251833,-424.296425,35.766,-2009.5385866541,-2022.2619591381,-2034.116859166,-1868.1055881621 -gdb_104113,CCC1(C)CCC(=N)O1,2.42574,1.28122,1.13001,3.2762,83.28,-0.2507,0.0337,0.2844,1242.885,0.194096,-404.392174,-404.382713,-404.381768,-404.426296,36.138,-2078.7998925291,-2092.4155828111,-2104.862851335,-1930.5923068731 -gdb_104114,CCC1(C)CCC(=O)C1,2.85954,1.08382,0.97543,2.9283,85.1,-0.2341,-0.012,0.2222,1349.423,0.204814,-388.3388,-388.329129,-388.328185,-388.37314,37.202,-2193.9113985071,-2208.2844921521,-2221.32538419,-2039.4632358461 -gdb_104115,CCC1(C)CCC(=O)N1,2.43325,1.22755,1.0801,3.9666,82.39,-0.2349,0.0383,0.2731,1270.1001,0.194439,-404.414061,-404.404507,-404.403563,-404.448302,36.47,-2092.5341820121,-2106.0915139571,-2118.53940999,-1944.4012699271 -gdb_104116,CCC1(C)CCC(=O)O1,2.43013,1.28789,1.1274,4.2896,78.28,-0.2602,0.0183,0.2785,1223.1537,0.181946,-424.294927,-424.285623,-424.284679,-424.328921,35.17,-2030.0474633011,-2042.8731197521,-2054.72801978,-1888.4971206261 -gdb_104117,CCC1(C)CNC(=O)C1,3.43953,1.01392,0.97363,3.9048,81.93,-0.2354,0.0386,0.274,1337.8531,0.194678,-404.40952,-404.400029,-404.399085,-404.443554,36.256,-2089.684663643,-2103.2815286551,-2115.729424688,-1941.4218571951 -gdb_104118,CCC1(C)CNC(=O)N1,2.49702,1.26732,1.10045,4.1002,78.53,-0.2425,0.0611,0.3036,1229.3964,0.183661,-420.471795,-420.46249,-420.461546,-420.505527,35.699,-1980.158615274,-1992.9830167071,-2004.837916735,-1838.083675075 -gdb_104119,CCC1(C)CNC(=O)O1,2.53745,1.29877,1.13364,4.7864,74.84,-0.2581,0.0565,0.3145,1195.0771,0.171078,-440.354658,-440.34548,-440.344536,-440.388472,34.471,-1918.925032036,-1930.9405743681,-1942.2024783911,-1783.639111708 -gdb_104120,CCC1(C)COC(=N)C1,3.50541,1.03037,0.98836,3.3243,83.13,-0.253,0.0332,0.2862,1329.2357,0.194334,-404.383685,-404.374247,-404.373303,-404.417754,35.936,-2073.4729686281,-2087.1030916171,-2099.55098765,-1925.2321249951 -gdb_104121,CCC1(C)COC(=N)O1,2.53529,1.32578,1.14465,4.2701,76.19,-0.25,0.0579,0.3078,1189.9219,0.170422,-440.322645,-440.313452,-440.312508,-440.356665,34.325,-1898.8365864191,-1910.842716116,-1922.104620139,-1763.6799329451 -gdb_104122,CCC1(C)COC(=O)C1,3.50712,1.02619,0.98619,4.5735,77.83,-0.2612,0.0167,0.2779,1309.7907,0.182212,-424.286116,-424.276862,-424.275918,-424.320036,34.965,-2024.5184815021,-2037.3755134031,-2049.230413431,-1882.9217031611 -gdb_104123,CCC1(C)COC(=O)N1,2.5346,1.27861,1.10122,5.1541,74.69,-0.2578,0.0522,0.31,1209.8447,0.171131,-440.350022,-440.340869,-440.339925,-440.383873,34.431,-1916.0159003121,-1928.047130369,-1939.309034392,-1780.753197817 -gdb_104124,CCC1(C)COC(=O)O1,2.58024,1.30713,1.13473,5.2392,71.14,-0.2869,0.0446,0.3315,1176.3137,0.158539,-460.231085,-460.222076,-460.221132,-460.265069,33.138,-1853.6528008741,-1864.8858394831,-1875.5547475011,-1725.211121209 -gdb_104125,CCC1(C)OCC(=N)O1,2.40519,1.38919,1.2169,2.289,76.17,-0.2649,0.0246,0.2895,1159.2827,0.16968,-440.319247,-440.309932,-440.308988,-440.353385,34.738,-1896.7043108371,-1908.633884436,-1919.895788459,-1761.6217034251 -gdb_104126,CCC1(C)OCC(=O)O1,2.40029,1.3982,1.22211,3.0361,71.34,-0.2709,0.0069,0.2778,1137.1031,0.157522,-460.221071,-460.211939,-460.210995,-460.255063,33.745,-1847.3689257481,-1858.52478075,-1869.1936887681,-1718.9322661551 -gdb_104127,CCC1(O)CCC(=O)C1,3.02767,1.10686,0.9855,2.961,78.21,-0.2355,-0.0119,0.2236,1298.0283,0.181045,-424.269671,-424.260199,-424.259254,-424.303961,36.1,-2014.1990959971,-2026.919330936,-2038.773603455,-1872.834495986 -gdb_104128,CCC1(O)CNC(=O)C1,3.65655,1.02875,0.97508,5.038,75.19,-0.2367,0.0398,0.2764,1294.3664,0.170744,-440.337562,-440.328243,-440.327299,-440.371574,35.24,-1908.197138172,-1920.124201735,-1931.386105758,-1773.035464626 -gdb_104129,CCC1(O)COC(=N)C1,2.94851,1.12055,1.07143,3.712,76.14,-0.2565,0.03,0.2864,1245.5781,0.170589,-440.310407,-440.301226,-440.300282,-440.344259,34.849,-1891.1571312771,-1903.170791082,-1914.432695105,-1755.895056291 -gdb_104130,CCC1(O)COC(=O)C1,3.75997,1.04273,0.99149,3.3915,70.99,-0.2663,0.0056,0.2718,1261.7423,0.158292,-460.214621,-460.205563,-460.204619,-460.248375,33.945,-1843.3214926981,-1854.5237833661,-1865.192691384,-1714.7354859631 -gdb_104131,COC1(C)CC(=O)CO1,2.86312,1.23602,1.16358,2.6679,71.61,-0.2438,-0.0208,0.223,1162.8108,0.156907,-460.189046,-460.179871,-460.178927,-460.222999,34.084,-1827.2729500231,-1838.401822138,-1849.070730156,-1698.811817579 -gdb_104132,COC1(C)CCC(=N)O1,2.55861,1.33502,1.20649,2.9351,76.45,-0.259,0.0308,0.2899,1161.5865,0.170141,-440.316882,-440.307664,-440.306719,-440.350793,34.562,-1895.2202520521,-1907.210694024,-1918.471970538,-1759.9952000971 -gdb_104133,COC1(C)CCC(=O)C1,2.98536,1.11996,1.0164,2.3565,78.47,-0.237,-0.0164,0.2206,1275.0214,0.180619,-424.256353,-424.246857,-424.245913,-424.290671,35.765,-2005.8419311351,-2018.5471058581,-2030.402005886,-1864.4949013761 -gdb_104134,COC1(C)CCC(=O)O1,2.5677,1.34034,1.20234,3.6303,71.5,-0.2633,0.0144,0.2777,1142.6097,0.15791,-460.219455,-460.210356,-460.209412,-460.253344,33.646,-1846.3548712041,-1857.531434003,-1868.200342021,-1717.8535781841 -gdb_104135,COC1(C)CNC(=O)C1,3.51235,1.05831,1.01829,4.3313,75.48,-0.2402,0.0352,0.2754,1261.8655,0.170457,-440.325945,-440.316649,-440.315705,-440.359902,34.817,-1900.907366119,-1912.8488623891,-1924.110766412,-1765.711179578 -gdb_104136,COC1(C)CNC(=O)O1,2.70808,1.33467,1.18536,4.208,68.24,-0.2594,0.0561,0.3155,1126.4297,0.146945,-476.277673,-476.268613,-476.267668,-476.31157,33.087,-1734.2830188221,-1744.594874219,-1754.670158723,-1612.164119841 -gdb_104137,COC1(C)COC(=N)C1,3.57691,1.07423,1.03221,3.5737,76.6,-0.2565,0.0296,0.286,1254.763,0.170057,-440.299209,-440.289928,-440.288984,-440.3333,34.524,-1884.1302854951,-1896.0811944,-1907.3430984231,-1749.0181851601 -gdb_104138,COC1(C)COC(=N)O1,2.71561,1.35958,1.19824,3.744,69.53,-0.2533,0.0555,0.3088,1121.8381,0.146633,-476.245563,-476.236663,-476.235719,-476.279337,32.651,-1714.1337048321,-1724.5459616691,-1734.6218736821,-1591.937622244 -gdb_104139,COC1(C)COC(=O)C1,3.57443,1.069,1.02996,4.5669,71.37,-0.2652,0.0128,0.2781,1236.1771,0.157929,-460.201603,-460.192495,-460.191551,-460.235572,33.558,-1835.1525805361,-1846.3234957541,-1856.9924037721,-1706.701488236 -gdb_104140,COC1(C)COC(=O)O1,2.76425,1.34007,1.18799,5.0067,64.54,-0.2856,0.0415,0.3271,1107.9996,0.134714,-496.153685,-496.144967,-496.144022,-496.187398,31.498,-1668.7503714251,-1678.388282156,-1687.870570655,-1553.253574921 -gdb_104141,OCC1(O)CCC(=O)C1,2.63497,1.20579,1.0578,3.5291,70.92,-0.2338,-0.0144,0.2194,1201.8775,0.158001,-460.192529,-460.183461,-460.182516,-460.226439,34.459,-1829.4585638701,-1840.6545794481,-1851.3228599571,-1700.9704485391 -gdb_104142,OCC1(O)CNC(=O)C1,3.18174,1.09651,1.0542,4.2844,68.02,-0.2396,0.0353,0.2749,1195.8493,0.147836,-476.263411,-476.254548,-476.253604,-476.296897,33.539,-1725.3334854641,-1735.768960134,-1745.844872147,-1602.956680284 -gdb_104143,OCC1(O)COC(=N)C1,3.13802,1.12703,1.08182,3.7257,69.04,-0.2562,0.0294,0.2856,1183.4231,0.147624,-476.236562,-476.227814,-476.22687,-476.269951,33.129,-1708.4854963231,-1718.9931345281,-1729.0690465411,-1586.04782277 -gdb_104144,OCC1(O)COC(=O)C1,3.18508,1.11775,1.07447,4.7491,63.95,-0.2643,0.0128,0.277,1166.1868,0.135421,-496.138918,-496.130322,-496.129378,-496.172215,32.195,-1659.4839460221,-1669.198412851,-1678.681328859,-1543.726105774 -gdb_104145,CC1(CO)COC(N)=N1,2.72609,1.24047,1.08123,2.8463,72.92,-0.2281,0.0478,0.2759,1194.631,0.159899,-456.371868,-456.362746,-456.361802,-456.405847,34.51,-1781.1202905821,-1792.2817931651,-1802.9507011831,-1652.3152832061 -gdb_104146,CC1=CC(C)(CO)CC1,2.46149,1.15058,1.0138,1.9466,88.3,-0.2297,0.0204,0.2501,1345.7794,0.205056,-388.31307,-388.303116,-388.302172,-388.347443,38.019,-2177.765591937,-2191.9611005351,-2205.001992573,-2023.3381370731 -gdb_104147,CC1=CC(C)(CO)OC1,3.16564,1.06324,1.01787,2.9485,81.59,-0.2301,0.0157,0.2457,1311.009,0.180909,-424.240563,-424.230841,-424.229897,-424.274906,36.396,-1995.9335640251,-2008.4969217141,-2020.351821742,-1854.6022219911 -gdb_104148,CC1=CC(O)(CO)CC1,2.88479,1.09987,0.96363,2.0447,81.69,-0.2295,0.0304,0.2599,1333.021,0.181396,-424.243204,-424.233448,-424.232504,-424.277628,36.761,-1997.5908152941,-2010.132837677,-2021.9877377051,-1856.310301489 -gdb_104149,CC1=NC(C)(CO)CO1,2.68842,1.22313,1.06558,2.1921,76.42,-0.2449,0.019,0.2639,1236.8208,0.170255,-440.315511,-440.306031,-440.305087,-440.349911,34.977,-1894.3599372131,-1906.1859718271,-1917.44787585,-1759.4417371591 -gdb_104150,CCC1(C)CCC(C)=C1,2.40119,1.14079,1.00622,0.3456,95.67,-0.2251,0.0321,0.2572,1404.7956,0.228151,-352.388907,-352.378569,-352.377625,-352.423838,39.486,-2361.6872248191,-2377.4195029581,-2391.646387006,-2194.494981877 -gdb_104151,CCC1(C)COC(C)=N1,2.72038,1.16802,1.03785,0.9302,83.67,-0.2395,0.0318,0.2712,1313.4425,0.193123,-404.389611,-404.379632,-404.378688,-404.424708,36.797,-2077.1915869621,-2090.4822275821,-2102.930123615,-1929.5958225811 -gdb_104152,CCC1(C)COC(N)=N1,2.72019,1.19315,1.0558,1.4311,80.14,-0.2204,0.0603,0.2807,1268.7309,0.182736,-420.445468,-420.435813,-420.434869,-420.48053,36.333,-1963.6381858311,-1976.2429591141,-1988.097859142,-1822.397832602 -gdb_104153,CCC1(C)OCC(C)=C1,3.12843,1.03474,1.00415,1.6234,89.08,-0.2248,0.0248,0.2496,1382.291,0.203676,-388.315145,-388.30489,-388.303946,-388.350141,38.228,-2179.067673112,-2193.0743015011,-2206.115193539,-2025.0311563551 -gdb_104154,CCC1(O)CCC(C)=C1,2.82209,1.08415,0.95385,1.4819,88.77,-0.2356,0.0197,0.2552,1395.1936,0.204246,-388.318759,-388.308494,-388.30755,-388.353654,38.569,-2181.3354906381,-2195.335843937,-2208.376735975,-2027.235595472 -gdb_104155,COC1(C)CCC(C)=C1,2.4981,1.19464,1.06662,1.1963,89.06,-0.2356,0.0209,0.2564,1319.4466,0.203928,-388.307341,-388.297159,-388.296215,-388.342237,38.064,-2174.1705928761,-2188.2230294221,-2201.26392146,-2020.071325219 -gdb_104156,COC1(C)OCC(C)=C1,3.16322,1.09359,1.06718,1.1435,81.88,-0.2437,0.0188,0.2626,1296.8015,0.179948,-424.238591,-424.228667,-424.227723,-424.273155,36.533,-1994.696116277,-2007.132717148,-2018.987617176,-1853.503453732 -gdb_104157,CC1(CO)CC(O)CO1,3.06389,1.16754,1.07662,3.1018,74.17,-0.2455,0.0646,0.31,1215.888,0.181781,-461.367395,-461.357942,-461.356997,-461.401462,36.034,-1938.8459327501,-1951.5774628511,-1963.43173537,-1797.08537456 -gdb_104158,CC1(CO)CCC(O)C1,3.00462,0.98107,0.96244,1.6728,81.17,-0.2564,0.0717,0.3281,1372.7697,0.205279,-425.436774,-425.426765,-425.425821,-425.471753,38.16,-2118.7151125101,-2132.875480604,-2145.916372642,-1964.411904428 -gdb_104159,CC1CC(C)(CO)CO1,3.22689,0.99791,0.98848,2.672,81.48,-0.2362,0.0685,0.3048,1362.7656,0.204742,-425.436667,-425.426528,-425.425584,-425.471823,37.861,-2118.6479690471,-2132.7267609711,-2145.7676530091,-1964.455830058 -gdb_104160,CC1CC(O)(CO)CO1,3.08579,1.05208,1.01403,2.3087,74.47,-0.2424,0.0602,0.3027,1301.0628,0.181698,-461.368488,-461.358913,-461.357969,-461.402928,36.266,-1939.5318000871,-1952.18677409,-1964.0416741181,-1798.005302754 -gdb_104161,CC1CCC(C)(CO)C1,2.92127,0.99366,0.9543,1.2547,88.54,-0.2628,0.0733,0.336,1429.1529,0.228783,-389.513524,-389.503271,-389.502327,-389.54866,39.375,-2303.2096611091,-2318.9946500041,-2333.221534052,-2135.8900338401 -gdb_104162,CC1CCC(C)(CO)O1,2.31136,1.29464,1.096,2.6885,81.5,-0.2431,0.0764,0.3195,1268.4523,0.205187,-425.44887,-425.439111,-425.438167,-425.483345,37.487,-2126.3054613741,-2140.6227067181,-2153.6635987561,-1971.6859887561 -gdb_104163,CC1CCC(O)(CO)C1,3.07659,0.99277,0.95702,2.5064,81.01,-0.2557,0.0631,0.3188,1384.7705,0.205507,-425.445612,-425.435826,-425.434882,-425.480192,37.869,-2124.2610370521,-2138.5613396531,-2151.6022316911,-1969.707452879 -gdb_104164,CC1COC(C)(CO)C1,3.00481,1.05475,1.00039,2.6789,81.28,-0.245,0.0747,0.3198,1347.8585,0.205437,-425.443917,-425.434153,-425.433208,-425.478461,37.351,-2123.1974092971,-2137.511517096,-2150.551781625,-1968.6212348 -gdb_104165,CC1COC(C)(CO)O1,2.94821,1.12855,1.08636,2.5853,74.51,-0.2449,0.0793,0.3242,1257.8162,0.180965,-461.375775,-461.36611,-461.365166,-461.410343,36.147,-1944.1044581701,-1956.702956363,-1968.557856391,-1802.6582819891 -gdb_104166,CC1OCC(C)(CO)O1,2.42154,1.3263,1.12204,1.659,74.5,-0.2524,0.0854,0.3378,1210.2539,0.181203,-461.375301,-461.365745,-461.3648,-461.40962,35.913,-1943.8070189041,-1956.4739155781,-1968.3281880971,-1802.2045929821 -gdb_104167,CCC1(C)CC(C)CO1,3.06509,1.01178,0.97506,1.4221,88.73,-0.2382,0.0794,0.3176,1428.5076,0.228012,-389.518346,-389.507993,-389.507049,-389.553648,39.293,-2306.2355095071,-2321.9577475021,-2336.18463155,-2139.0200487321 -gdb_104168,CCC1(C)CC(O)CO1,2.49316,1.25545,1.12537,1.3768,80.94,-0.2455,0.0684,0.3139,1250.8632,0.205037,-425.442416,-425.43264,-425.431696,-425.476826,37.624,-2122.2555182881,-2136.5620959791,-2149.602988017,-1967.5952575851 -gdb_104169,CCC1(C)CCC(C)C1,3.00111,0.95727,0.92316,0.0472,95.56,-0.2921,0.0775,0.3696,1512.2713,0.252335,-353.589321,-353.578881,-353.577937,-353.624454,40.596,-2487.106193631,-2504.5515713401,-2519.964447398,-2306.6697457351 -gdb_104170,CCC1(C)CCC(C)O1,2.29296,1.24512,1.06919,1.2908,88.82,-0.2376,0.08,0.3177,1341.424,0.228041,-389.522827,-389.512545,-389.511601,-389.557934,39.301,-2309.0473773361,-2324.8141684701,-2339.041052518,-2141.7095523061 -gdb_104171,CCC1(C)CCC(O)C1,2.40414,1.20077,1.0827,1.3432,87.91,-0.2611,0.0693,0.3303,1318.8552,0.229132,-389.51438,-389.504362,-389.503418,-389.548912,39.145,-2303.7468088131,-2319.6792623231,-2333.906146371,-2136.048166108 -gdb_104172,CCC1(C)COC(C)C1,2.73439,1.06311,1.00757,1.3068,88.53,-0.2454,0.0792,0.3246,1400.9945,0.228831,-389.513449,-389.50337,-389.502426,-389.548288,38.823,-2303.162597934,-2319.0567733951,-2333.283657443,-2135.6566004921 -gdb_104173,CCC1(C)COC(C)O1,2.70986,1.18875,1.04135,1.0273,81.57,-0.2442,0.0804,0.3247,1311.1476,0.204004,-425.448778,-425.438601,-425.437657,-425.484222,37.75,-2126.2477305461,-2140.3026771281,-2153.343569166,-1972.236314149 -gdb_104174,CCC1(C)OCC(C)O1,2.96499,1.0904,1.06435,0.8899,81.9,-0.2447,0.0857,0.3304,1331.0635,0.203779,-425.452009,-425.441865,-425.440921,-425.487129,37.898,-2128.275212125,-2142.350866504,-2155.391758542,-1974.060482812 -gdb_104175,CCC1(O)CCC(C)C1,3.30517,0.96838,0.91962,1.2878,88.55,-0.2552,0.0687,0.3238,1464.9035,0.228419,-389.520622,-389.510255,-389.50931,-389.555958,39.648,-2307.6637199911,-2323.37717286,-2337.6034293991,-2140.469594522 -gdb_104176,CCC1(O)CCC(O)C1,2.83663,1.08156,1.03083,1.6132,81.04,-0.255,0.0677,0.3228,1323.8322,0.205315,-425.445645,-425.435837,-425.434893,-425.480155,38.067,-2124.2817448491,-2138.568242252,-2151.60913429,-1969.6842350461 -gdb_104177,CCC1(O)COC(C)C1,3.45417,0.99142,0.95406,1.5746,81.78,-0.2401,0.0627,0.3028,1396.8884,0.204426,-425.443527,-425.433392,-425.432448,-425.47849,38.072,-2122.9526807871,-2137.0339827471,-2150.0748747851,-1968.639432561 -gdb_104178,COC1(C)CC(C)CO1,2.87719,1.12212,1.0692,0.6336,81.71,-0.2549,0.0856,0.3405,1315.4204,0.204569,-425.444221,-425.434235,-425.433291,-425.479154,37.503,-2123.3881720331,-2137.562972834,-2150.603864872,-1969.0560985371 -gdb_104179,COC1(C)CC(O)CO1,2.37688,1.47145,1.27477,1.7904,74.23,-0.2509,0.0789,0.3298,1124.7381,0.181555,-461.37313,-461.36373,-461.362786,-461.40701,35.73,-1942.4446968651,-1955.209484943,-1967.0643849711,-1800.5667944921 -gdb_104180,COC1(C)CCC(C)C1,2.71992,1.07601,1.03622,1.0381,88.96,-0.2441,0.0807,0.3247,1383.238,0.228157,-389.508402,-389.498162,-389.497218,-389.543674,39.171,-2299.995560011,-2315.7887065231,-2330.015590571,-2132.7612739661 -gdb_104181,COC1(C)CCC(C)O1,2.32706,1.49007,1.17672,0.598,81.15,-0.2514,0.0814,0.3328,1196.902,0.204422,-425.446944,-425.43698,-425.436035,-425.481646,37.581,-2125.09687904,-2139.285485039,-2152.325749568,-1970.619850965 -gdb_104182,COC1(C)CCC(O)C1,2.79022,1.07243,1.03556,2.207,81.71,-0.2454,0.0767,0.3221,1330.127,0.204629,-425.43151,-425.421555,-425.420611,-425.466466,37.974,-2115.4119051341,-2129.6061587141,-2142.647050752,-1961.0942643451 -gdb_104183,COC1(C)COC(C)C1,2.44681,1.29372,1.17373,1.8138,81.81,-0.2375,0.0774,0.3148,1237.3959,0.204085,-425.431046,-425.420899,-425.419955,-425.46635,37.639,-2115.120740958,-2129.19451281,-2142.235404848,-1961.021473301 -gdb_104184,OCC1(O)CCC(O)C1,2.59452,1.21622,1.11963,1.6022,73.82,-0.2493,0.0679,0.3172,1205.4037,0.182241,-461.370336,-461.360852,-461.359908,-461.404713,36.454,-1940.6914367191,-1953.403514041,-1965.258414069,-1799.1254063191 -gdb_104185,CC1(C)CCC1(C)CO,2.30022,1.23697,1.20381,1.349,88.18,-0.2611,0.0713,0.3324,1264.8831,0.226948,-389.485633,-389.475034,-389.47409,-389.51995,41.329,-2285.7078075901,-2301.2756783711,-2315.502562419,-2117.8742504501 -gdb_104186,CC1(C)CCC1(O)CO,2.37814,1.25223,1.23123,2.2422,81.25,-0.2449,0.062,0.3069,1215.4897,0.203652,-425.419812,-425.409577,-425.408633,-425.453861,39.835,-2108.0713048521,-2122.0898559121,-2135.1307479501,-1953.1845134001 -gdb_104187,CC1(C)COC1(C)CO,2.39822,1.27771,1.21913,2.5581,80.77,-0.2444,0.0705,0.3149,1213.717,0.203744,-425.416018,-425.405848,-425.404904,-425.450219,39.154,-2105.6905357061,-2119.749874851,-2132.790766889,-1950.899125622 -gdb_104188,CC1(CO)COC1(C)C,2.39559,1.25697,1.19661,2.0122,81.02,-0.238,0.0677,0.3057,1225.2016,0.202877,-425.413148,-425.40258,-425.401636,-425.447862,39.849,-2103.889584876,-2117.699175439,-2130.740067477,-1949.420086909 -gdb_104189,CC1(C)OCC1(O)CO,2.48057,1.26377,1.22232,3.0819,74.22,-0.2397,0.0537,0.2933,1178.4259,0.179445,-461.34595,-461.335776,-461.334832,-461.380417,38.337,-1925.3890022451,-1937.6680983571,-1949.5229983851,-1783.8794476551 -gdb_104190,CC1(O)CCC1(C)CO,2.34517,1.26065,1.23271,1.3888,81.23,-0.2476,0.0718,0.3194,1211.3879,0.203172,-425.417325,-425.406872,-425.405927,-425.451596,40.309,-2106.5106899691,-2120.3924440671,-2133.432708596,-1951.7632055151 -gdb_104191,CC1(O)CCC1(O)CO,2.42464,1.27382,1.2584,1.3624,74.31,-0.2482,0.0644,0.3126,1163.702,0.179682,-461.351058,-461.340889,-461.339945,-461.385232,38.898,-1928.5943182171,-1940.8765518741,-1952.7314519021,-1786.9009034901 -gdb_104192,CC1(O)COC1(C)CO,2.43911,1.30122,1.24725,3.6576,74.05,-0.2441,0.0581,0.3022,1161.5454,0.179684,-461.345896,-461.335816,-461.334871,-461.380089,38.25,-1925.3551167591,-1937.693198717,-1949.547471236,-1783.673624703 -gdb_104193,CCC1(C)CCC1(C)C,2.23194,1.21802,1.17677,0.0758,95.21,-0.2702,0.0754,0.3456,1332.9877,0.250638,-353.562371,-353.551634,-353.55069,-353.596955,42.409,-2470.194826081,-2487.4538336171,-2502.866709675,-2289.413875744 -gdb_104194,CCC1(C)CCC1(C)O,2.27419,1.23542,1.19612,1.3105,88.3,-0.2483,0.0722,0.3205,1281.2619,0.226657,-389.493681,-389.483026,-389.482081,-389.528264,41.495,-2290.758000022,-2306.2907302991,-2320.516986838,-2123.0913602761 -gdb_104195,CCC1(C)COC1(C)C,2.35189,1.23592,1.17414,1.6931,88.08,-0.2377,0.0734,0.3111,1289.9211,0.226444,-389.489999,-389.479289,-389.478345,-389.524787,41.023,-2288.4475118841,-2303.9457291661,-2318.172613214,-2120.9095114831 -gdb_104196,CCC1(C)OCC1(C)C,2.35189,1.25567,1.19119,1.6341,88.21,-0.2383,0.0756,0.3139,1280.7399,0.226488,-389.490745,-389.480021,-389.479077,-389.525627,40.991,-2288.9156335981,-2304.4050657541,-2318.631949802,-2121.436619043 -gdb_104197,CCC1(C)OCC1(C)O,2.37394,1.26649,1.20763,2.2971,81.48,-0.2396,0.0653,0.3049,1234.2514,0.202486,-425.420334,-425.40968,-425.408736,-425.455548,40.025,-2108.3988645501,-2122.154489339,-2135.195381377,-1954.2431210831 -gdb_104198,CCC1(O)CCC1(C)C,2.32452,1.23639,1.20873,1.324,88.32,-0.2491,0.0704,0.3196,1278.4962,0.226542,-389.494868,-389.484165,-389.483221,-389.529381,41.589,-2291.502853205,-2307.0054630501,-2321.232347098,-2123.792287829 -gdb_104199,CCC1(O)CCC1(C)O,2.35739,1.24816,1.21809,2.6024,80.99,-0.2397,0.0585,0.2982,1233.338,0.20316,-425.428329,-425.417991,-425.417047,-425.462676,40.102,-2113.4157990051,-2127.369716638,-2140.410608676,-1958.716005235 -gdb_104200,CCC1(O)COC1(C)C,2.42203,1.24871,1.20074,2.2696,81.32,-0.2397,0.0594,0.2991,1241.3345,0.202268,-425.421187,-425.410486,-425.409542,-425.456301,40.139,-2108.934129727,-2122.660261593,-2135.701153631,-1954.71563536 -gdb_104201,COC1(C)CCC1(C)C,2.23592,1.31836,1.26607,0.9918,88.64,-0.2405,0.0794,0.3199,1244.3942,0.226246,-389.484373,-389.47369,-389.472746,-389.518998,41.098,-2284.9171462501,-2300.432306275,-2314.659190323,-2117.2768618821 -gdb_104202,COC1(C)CCC1(C)O,2.28171,1.33525,1.28539,1.1116,81.73,-0.2395,0.0769,0.3164,1194.6692,0.202328,-425.414912,-425.404307,-425.403362,-425.449575,40.16,-2104.9965107521,-2118.7828834821,-2131.823148011,-1950.4950098261 -gdb_104203,COC1(C)COC1(C)C,2.34675,1.32993,1.25458,1.9113,81.57,-0.2398,0.0751,0.315,1206.6611,0.201836,-425.410329,-425.39958,-425.398636,-425.445749,39.734,-2102.120637005,-2115.8166484391,-2128.857540477,-1948.094160392 -gdb_104204,CC1(CO)CCC11CC1,2.4957,1.25318,1.18047,1.251,85.45,-0.2603,0.0743,0.3346,1223.5938,0.204574,-388.264881,-388.255118,-388.254173,-388.299,37.688,-2147.5265607361,-2161.841923553,-2174.882188082,-1992.939718586 -gdb_104205,CC1(CO)CCC11CN1,2.5103,1.26767,1.19153,1.2456,81.84,-0.2379,0.0692,0.3071,1195.8842,0.193401,-404.307129,-404.297526,-404.296582,-404.341122,36.769,-2025.433389624,-2038.959973628,-2051.407869661,-1877.144855307 -gdb_104206,CC1(CO)CCC11CO1,2.5053,1.28058,1.20466,0.3945,78.16,-0.2546,0.0696,0.3242,1175.1276,0.180685,-424.192094,-424.182564,-424.18162,-424.226145,36.026,-1965.5188303041,-1978.2026697211,-1990.057569749,-1824.004255642 -gdb_104207,CC1(CO)COC11CC1,2.60796,1.24579,1.19682,2.0847,78.28,-0.2244,0.0677,0.2921,1184.3487,0.180436,-424.187218,-424.177581,-424.176637,-424.221576,36.196,-1962.45909642,-1975.075792374,-1986.9306924021,-1821.137167021 -gdb_104208,CC1(CO)OCC11CC1,2.62717,1.25884,1.21351,2.5428,78.05,-0.2432,0.0662,0.3094,1175.2221,0.181251,-424.193638,-424.184341,-424.183397,-424.227425,35.569,-1966.4877042001,-1979.3177532141,-1991.172653242,-1824.807467162 -gdb_104209,CC1(CO)OCC11CN1,2.63945,1.2728,1.2257,1.939,74.51,-0.248,0.0543,0.3023,1147.9521,0.17003,-440.234658,-440.225518,-440.224574,-440.268327,34.667,-1843.6239520361,-1855.6633397101,-1866.925243733,-1708.247042903 -gdb_104210,CC1(CO)OCC11CO1,2.6357,1.28487,1.23766,2.5866,71.01,-0.2524,0.06,0.3123,1127.8178,0.157224,-460.117882,-460.108812,-460.107868,-460.151574,33.963,-1782.6168995471,-1793.811660107,-1804.480568125,-1653.991987254 -gdb_104211,CCC1(C)CCC11CC1,2.39361,1.258,1.15076,0.1219,92.43,-0.26,0.0836,0.3436,1287.5614,0.228045,-352.342093,-352.332125,-352.331181,-352.376475,38.922,-2332.311018493,-2348.2754749621,-2362.50235901,-2164.7742731101 -gdb_104212,CCC1(C)CCC11CO1,2.45905,1.26823,1.15486,1.7237,85.1,-0.2522,0.0809,0.3331,1244.5915,0.204143,-388.269505,-388.25975,-388.258806,-388.303778,37.285,-2150.428162352,-2164.7485452411,-2177.789437279,-1995.9379565881 -gdb_104213,CCC1(C)COC11CC1,2.53774,1.23111,1.17479,1.7494,85.27,-0.223,0.0765,0.2995,1248.1645,0.203903,-388.264819,-388.254982,-388.254038,-388.299595,37.425,-2147.487655178,-2161.7565823291,-2174.797474367,-1993.3130864411 -gdb_104214,CCC1(C)OCC11CC1,2.54653,1.24757,1.1914,1.5819,85.4,-0.2376,0.0816,0.3191,1238.9632,0.203975,-388.269355,-388.259518,-388.258573,-388.303848,37.422,-2150.3340360021,-2164.6029631531,-2177.643227682,-1995.9818822181 -gdb_104215,CCC1(C)OCC11CN1,2.58362,1.25601,1.19245,1.9237,81.75,-0.2415,0.0677,0.3092,1213.847,0.192814,-404.311024,-404.301349,-404.300405,-404.345351,36.501,-2027.877537179,-2041.3589405351,-2053.806836568,-1879.798590868 -gdb_104216,CCC1(C)OCC11CO1,2.62673,1.25707,1.19005,1.7063,78.2,-0.2494,0.0758,0.3252,1197.4124,0.180001,-424.194373,-424.184743,-424.183799,-424.228771,35.787,-1966.9489233151,-1979.5700118321,-1991.4249118601,-1825.652094276 -gdb_104217,CCC1(O)CCC11CC1,2.53332,1.26724,1.17221,1.4152,85.84,-0.2477,0.0689,0.3167,1237.3511,0.20427,-388.272499,-388.26272,-388.261776,-388.306597,37.894,-2152.306924298,-2166.612246971,-2179.653139009,-1997.706904459 -gdb_104218,CCC1(O)CCC11CN1,2.57808,1.2833,1.17422,2.7934,82.16,-0.2326,0.0596,0.2922,1209.9121,0.193063,-404.315622,-404.305927,-404.304983,-404.349797,36.988,-2030.7628235611,-2044.231676737,-2056.67957277,-1882.5884958821 -gdb_104219,CCC1(O)CCC11CO1,2.55481,1.29776,1.15476,3.0676,78.38,-0.2516,0.0621,0.3138,1201.5395,0.180255,-424.194117,-424.184568,-424.183624,-424.228244,36.211,-1966.7882810111,-1979.460197757,-1991.315097785,-1825.321397033 -gdb_104220,CCC1(O)COC11CC1,2.6477,1.25579,1.18481,2.4778,78.68,-0.2259,0.0578,0.2837,1200.5725,0.18004,-424.192553,-424.182908,-424.181964,-424.226865,36.414,-1965.806856935,-1978.418532817,-1990.273432845,-1824.456062122 -gdb_104221,COC1(C)CCC11CC1,2.39532,1.36865,1.23111,1.071,86.13,-0.2415,0.0882,0.3297,1201.1021,0.204084,-388.261573,-388.251837,-388.250893,-388.295693,37.378,-2145.450760964,-2159.7830665241,-2172.823958562,-1990.8645463231 -gdb_104222,COC1(C)CCC11CN1,2.42608,1.37621,1.23314,2.1138,82.4,-0.2382,0.079,0.3173,1176.9335,0.192912,-404.304081,-404.294488,-404.293544,-404.338118,36.472,-2023.5207421921,-2037.0536012861,-2049.501497319,-1875.2598182711 -gdb_104223,COC1(C)CCC11CO1,2.46424,1.37344,1.23308,2.1293,78.69,-0.2491,0.0753,0.3244,1161.2454,0.180121,-424.187769,-424.178244,-424.177299,-424.221819,35.765,-1962.8048538791,-1975.491830841,-1987.34610336,-1821.2896517081 -gdb_104224,COC1(C)COC11CC1,2.53961,1.33741,1.24514,2.0799,78.93,-0.2271,0.074,0.3011,1165.6977,0.179848,-424.181258,-424.171679,-424.170735,-424.215518,35.909,-1958.7191427801,-1971.372234256,-1983.227134284,-1817.335717499 -gdb_104225,OCC1(O)CCC11CC1,2.6031,1.29149,1.18188,2.2254,78.75,-0.2449,0.0617,0.3066,1175.5021,0.181502,-424.197177,-424.187908,-424.186964,-424.230781,36.051,-1968.7084585511,-1981.556077817,-1993.410977845,-1826.913387366 -gdb_104226,OCC1(O)CCC11CN1,2.64265,1.30963,1.18429,3.5544,75.2,-0.2351,0.0545,0.2895,1148.1941,0.170354,-440.23997,-440.230839,-440.229895,-440.273559,35.093,-1846.9572798441,-1859.0023150991,-1870.264219122,-1711.530169991 -gdb_104227,OCC1(O)CCC11CO1,2.69277,1.29163,1.1768,3.8652,71.6,-0.2532,0.0531,0.3063,1139.0982,0.157172,-460.117246,-460.1081,-460.107156,-460.151076,34.548,-1782.2178038231,-1793.364873699,-1804.033781717,-1653.679487772 -gdb_104228,OCC1(O)COC11CC1,2.72801,1.27815,1.19275,3.0587,71.58,-0.2271,0.0531,0.2802,1139.2074,0.157324,-460.116875,-460.107774,-460.10683,-460.15057,34.545,-1781.9849979841,-1793.160305765,-1803.829213783,-1653.361968218 -gdb_104229,CCC1(C)COC1=NC,2.13774,1.3237,1.05075,1.8972,85.1,-0.2464,0.0358,0.2822,1305.8155,0.192464,-404.355523,-404.34506,-404.344115,-404.391193,37.41,-2055.8010601701,-2068.7879864341,-2081.235254958,-1908.564858446 -gdb_104230,CCC1(O)CNC1=NC,2.19622,1.32232,1.06007,2.3162,81.81,-0.2299,0.0291,0.2591,1277.6865,0.180634,-420.399899,-420.389361,-420.388417,-420.435738,37.725,-1935.04322821,-1947.093911046,-1958.948811074,-1794.290449474 -gdb_104231,CCC1(O)COC1=NC,2.22524,1.32523,1.05272,0.7966,77.89,-0.2531,0.0215,0.2746,1263.8568,0.168543,-440.281639,-440.271297,-440.270353,-440.317303,36.42,-1873.1049523651,-1884.390074221,-1895.651978244,-1738.979923687 -gdb_104232,CN=C1NCC1(O)CO,2.16817,1.46866,1.07722,3.4641,75.07,-0.2315,0.023,0.2545,1193.6771,0.158481,-456.326347,-456.316674,-456.31573,-456.361048,35.137,-1752.555453393,-1763.371198517,-1774.040106535,-1624.203507515 -gdb_104233,CN=C1OCC1(C)CO,2.12447,1.43066,1.08893,2.1896,78.03,-0.2552,0.0236,0.2787,1221.0782,0.169689,-440.281375,-440.271488,-440.270544,-440.316289,35.461,-1872.9392899891,-1884.50992844,-1895.771832463,-1738.343629561 -gdb_104234,CN=C1OCC1(N)CO,2.1888,1.41576,1.08348,1.5445,74.58,-0.2434,0.0177,0.2611,1201.9208,0.159117,-456.327185,-456.317528,-456.316584,-456.361907,34.84,-1753.081305935,-1763.907091203,-1774.575999221,-1624.742537746 -gdb_104235,CN=C1OCC1(O)CO,2.22673,1.43096,1.07609,1.5327,71.03,-0.2538,0.0149,0.2687,1184.0328,0.146412,-476.207332,-476.197907,-476.196962,-476.241909,33.813,-1690.1434082531,-1700.226222865,-1710.301507369,-1568.4512153921 -gdb_104236,CNC1(C)COC1=NC,2.19868,1.3482,1.07966,2.2921,81.92,-0.2237,0.0329,0.2566,1265.0462,0.181044,-420.389915,-420.379548,-420.378603,-420.425428,36.86,-1928.778178354,-1940.936165229,-1952.790437748,-1787.820831684 -gdb_104237,COC1(C)CNC1=NC,2.24908,1.33357,1.08945,2.0714,82.4,-0.2193,0.0329,0.2522,1258.2254,0.180026,-420.386521,-420.375876,-420.374932,-420.422221,37.637,-1926.6484128081,-1938.631952181,-1950.486852209,-1785.808410321 -gdb_104238,COC1(C)COC1=NC,2.28142,1.33828,1.0851,1.2351,78.42,-0.2415,0.0241,0.2656,1242.9406,0.168315,-440.269334,-440.259061,-440.258117,-440.304885,35.983,-1865.3834541201,-1876.7118740971,-1887.97377812,-1731.1875169251 -gdb_104239,CC1(CO)CCC1C#C,2.583,1.16466,0.99297,1.3058,84.85,-0.2527,0.046,0.2987,1289.9547,0.180158,-387.045805,-387.035743,-387.034799,-387.080446,37.81,-2010.397018966,-2022.7476511041,-2034.602551132,-1869.508698286 -gdb_104240,CC1(CO)CCC1C#N,2.57901,1.16416,0.99386,2.8126,79.17,-0.2737,0.0246,0.2983,1265.1004,0.170163,-403.154635,-403.144987,-403.144042,-403.189154,35.601,-1930.0846520921,-1941.8058927031,-1953.067169217,-1795.497149281 -gdb_104241,CC1(CO)CNC1C#N,2.67242,1.16007,0.99847,3.2418,75.69,-0.2514,0.0122,0.2635,1242.7511,0.15877,-419.19057,-419.181022,-419.180078,-419.225059,34.834,-1804.030016663,-1814.924827921,-1825.593735939,-1675.801062549 -gdb_104242,CC1(CO)COC1C#C,2.97298,1.14173,0.99525,2.3245,77.38,-0.2531,0.0222,0.2753,1244.9719,0.1562,-422.963431,-422.953516,-422.952572,-422.998525,36.021,-1822.3733597511,-1833.038502715,-1843.707410733,-1694.884238748 -gdb_104243,CC1(CO)COC1C#N,2.99984,1.15041,1.00173,4.9213,71.99,-0.2777,0.0009,0.2786,1214.2765,0.145905,-439.069407,-439.059858,-439.058914,-439.104147,34.004,-1740.2700821911,-1750.275713196,-1760.351625209,-1618.936196969 -gdb_104244,CC1(CO)NCC1C#N,3.04662,1.14132,0.9999,3.7245,75.83,-0.2391,0.0242,0.2633,1229.1195,0.158951,-419.195758,-419.186331,-419.185387,-419.229947,34.709,-1807.2855333551,-1818.256273202,-1828.92518122,-1678.868326541 -gdb_104245,CC1(CO)OCC1C#C,3.06934,1.13338,1.00605,1.9432,77.36,-0.2534,0.0343,0.2877,1238.9711,0.156684,-422.973987,-422.964337,-422.963393,-423.008732,35.694,-1828.9973447551,-1839.828777604,-1850.497685622,-1701.289223111 -gdb_104246,CC1(CO)OCC1C#N,3.07415,1.14113,1.01196,2.7249,72.23,-0.2693,0.0128,0.2822,1209.3754,0.1464,-439.080558,-439.071268,-439.070324,-439.115102,33.618,-1747.2674350501,-1757.435590886,-1767.5115028991,-1625.810558064 -gdb_104247,CCC1(C)CCC1C#C,2.09585,1.27536,1.0813,0.6834,91.76,-0.2506,0.0482,0.2988,1305.0521,0.203782,-351.123388,-351.113202,-351.112258,-351.157964,39.033,-2195.414282562,-2209.4648365811,-2222.505728619,-2041.3702356971 -gdb_104248,CCC1(C)CCC1C#N,2.10102,1.28724,1.09085,4.1009,86.26,-0.2951,0.0285,0.3236,1274.7534,0.193697,-367.232532,-367.222736,-367.221792,-367.266904,36.859,-2115.2989535141,-2128.7050557901,-2141.152951823,-1967.5042687801 -gdb_104249,CCC1(C)CNC1C#N,2.14542,1.29188,1.09724,4.553,82.82,-0.2488,0.0156,0.2644,1252.0834,0.182329,-383.268937,-383.259248,-383.258304,-383.303233,36.083,-1989.539247315,-2002.1233128011,-2013.978212829,-1848.074245864 -gdb_104250,CCC1(C)COC1C#C,2.16265,1.30083,1.08209,2.0126,84.42,-0.2491,0.021,0.2701,1262.5585,0.179734,-387.041271,-387.031192,-387.030248,-387.076444,37.251,-2007.55189316,-2019.891857645,-2031.746757673,-1866.997407268 -gdb_104251,CCC1(C)COC1C#N,2.18496,1.33291,1.0709,4.4507,78.84,-0.2771,0.0013,0.2784,1234.5262,0.16944,-403.147398,-403.137639,-403.136694,-403.182568,35.235,-1925.5433694591,-1937.194956571,-1948.456233085,-1791.3643750071 -gdb_104252,CCC1(C)OCC1C#C,2.22797,1.2875,1.09538,1.0917,84.48,-0.2473,0.0379,0.2853,1255.4486,0.179696,-387.050133,-387.04007,-387.039125,-387.084976,37.457,-2013.1128779181,-2025.4628825471,-2037.317155066,-1872.351314056 -gdb_104253,CCC1(C)OCC1C#N,2.23216,1.3016,1.10292,2.8315,79.24,-0.2649,0.0167,0.2816,1225.7782,0.169491,-403.157471,-403.147775,-403.146831,-403.192162,35.339,-1931.8642676161,-1943.5553877951,-1954.817291818,-1797.384696353 -gdb_104254,CCC1(N)CNC1C#N,2.1899,1.30046,1.09494,4.4621,79.37,-0.2458,0.0156,0.2614,1228.4936,0.171232,-399.315163,-399.305485,-399.304541,-399.349538,35.768,-1869.942307005,-1881.644094837,-1892.90599886,-1734.904252732 -gdb_104255,CCC1(N)COC1C#N,2.20878,1.31736,1.10072,5.2266,75.76,-0.2581,0.0003,0.2584,1206.9769,0.158391,-419.193146,-419.18353,-419.182585,-419.227788,34.966,-1805.6464798471,-1816.4986204931,-1827.166901002,-1677.51353461 -gdb_104256,CCC1(O)CCC1C#C,2.16589,1.29466,1.08146,1.7879,84.66,-0.2519,0.0491,0.301,1260.9637,0.179837,-387.053308,-387.043262,-387.042317,-387.08785,38.041,-2015.1052189931,-2027.4658912751,-2039.320163794,-1874.154774922 -gdb_104257,CCC1(O)CCC1C#N,2.17306,1.30503,1.09108,4.5892,79.31,-0.2747,0.0288,0.3035,1231.1227,0.169665,-403.162095,-403.152407,-403.151463,-403.196498,35.897,-1934.7658692321,-1946.462009483,-1957.723913506,-1800.105575377 -gdb_104258,CCC1(O)CNC1C#N,2.23306,1.30137,1.08996,3.427,76.08,-0.2543,0.0123,0.2666,1211.1091,0.158568,-419.198912,-419.18948,-419.188536,-419.232984,34.932,-1809.264696741,-1820.232299043,-1830.901207061,-1680.774071374 -gdb_104259,CCC1(O)COC1C#C,2.23951,1.30773,1.08782,2.7428,77.47,-0.2512,0.0191,0.2703,1219.1007,0.155798,-422.969168,-422.95927,-422.958326,-423.00397,36.277,-1825.9733788841,-1836.649189501,-1847.318097519,-1698.301025253 -gdb_104260,CCC1(O)COC1C#N,2.24331,1.32272,1.09591,4.8434,72.15,-0.2769,-0.0029,0.274,1189.7439,0.145403,-439.074764,-439.065138,-439.064194,-439.109607,34.297,-1743.6316479041,-1753.588960716,-1763.664872729,-1622.362396109 -gdb_104261,CNC1(C)CNC1C#N,2.18119,1.34067,1.12924,4.8957,79.99,-0.2284,0.0161,0.2445,1210.0951,0.170909,-399.305822,-399.296193,-399.295249,-399.34016,35.508,-1864.080745436,-1875.8132812091,-1887.075185232,-1729.0194733301 -gdb_104262,CNC1(C)COC1C#N,2.2194,1.42262,1.09459,4.2018,75.87,-0.2374,0.0006,0.238,1185.4493,0.15828,-419.185197,-419.175683,-419.174739,-419.219622,34.556,-1800.6584108061,-1811.57455737,-1822.243465388,-1672.389296116 -gdb_104263,COC1(C)CCC1C#C,2.1837,1.4365,1.11037,1.7601,84.83,-0.2417,0.053,0.2948,1218.1099,0.179566,-387.038687,-387.02869,-387.027745,-387.073248,37.503,-2005.930409904,-2018.3218301271,-2030.176102646,-1864.991888504 -gdb_104264,COC1(C)CCC1C#N,2.18587,1.45343,1.12131,5.0942,79.5,-0.261,0.0344,0.2954,1188.717,0.169409,-403.148065,-403.138434,-403.13749,-403.18246,35.37,-1925.961917962,-1937.6938262261,-1948.955730249,-1791.2966040351 -gdb_104265,COC1(C)CNC1C#N,2.18588,1.39421,1.15672,5.7553,76.43,-0.2457,0.018,0.2637,1175.7501,0.157823,-419.182293,-419.172671,-419.171727,-419.216828,34.759,-1798.8361246701,-1809.684500262,-1820.35340828,-1670.63603597 -gdb_104266,COC1(C)COC1C#C,2.23426,1.42919,1.12026,2.4166,77.73,-0.2515,0.024,0.2755,1182.5998,0.155628,-422.955647,-422.945819,-422.944875,-422.990474,35.73,-1817.4888296951,-1828.208565942,-1838.8774739601,-1689.832163789 -gdb_104267,COC1(C)COC1C#N,2.23727,1.45033,1.13056,5.3703,72.42,-0.2721,0.0026,0.2746,1152.8029,0.145312,-439.061906,-439.052422,-439.051477,-439.096505,33.744,-1735.5631371821,-1745.6095562721,-1755.684840776,-1614.1407731911 -gdb_104268,NC1(CO)CNC1C#N,2.72555,1.19474,1.01264,5.7495,72.6,-0.2395,0.0134,0.2528,1209.3793,0.147688,-435.234452,-435.224988,-435.224044,-435.26876,34.453,-1682.962195257,-1693.020537018,-1703.096449031,-1560.997035981 -gdb_104269,NC1(CO)COC1C#N,2.97325,1.16875,1.01031,5.9571,68.83,-0.256,-0.0014,0.2546,1191.6375,0.134969,-455.113592,-455.104128,-455.103183,-455.148435,33.537,-1619.392396012,-1628.562185029,-1638.044473528,-1504.500518184 -gdb_104270,OCC1(O)CCC1C#C,2.24608,1.3162,1.08892,2.127,77.57,-0.2504,0.0462,0.2966,1200.3769,0.157071,-422.977928,-422.968402,-422.967458,-423.011931,36.207,-1831.4703577241,-1842.3796016891,-1853.048509707,-1703.296624402 -gdb_104271,OCC1(O)CCC1C#N,2.25507,1.32836,1.09871,3.4594,72.29,-0.2718,0.026,0.2978,1170.2499,0.146872,-439.086513,-439.077352,-439.076408,-439.120372,34.054,-1751.0042511451,-1761.253355642,-1771.329267655,-1629.117530494 -gdb_104272,OCC1(O)CNC1C#C,2.2954,1.31938,1.0919,1.3911,74.14,-0.2335,0.0326,0.2661,1179.1423,0.145836,-439.014539,-439.005153,-439.004209,-439.048469,35.304,-1705.8399183791,-1715.947833351,-1726.023745364,-1583.997750867 -gdb_104273,OCC1(O)CNC1C#N,2.30312,1.33341,1.10013,3.398,68.83,-0.2535,0.0118,0.2652,1149.5162,0.135534,-455.121943,-455.112903,-455.111959,-455.155736,33.242,-1624.632723671,-1634.068576504,-1643.551492512,-1509.081961393 -gdb_104274,OCC1(O)COC1C#C,2.32708,1.33048,1.09295,3.2533,70.35,-0.2525,0.0166,0.2691,1158.9289,0.133054,-458.893456,-458.884119,-458.883174,-458.927647,34.397,-1642.1301846271,-1651.380294796,-1660.862583295,-1527.189361097 -gdb_104275,OCC1(O)COC1C#N,2.33521,1.3468,1.09971,4.0603,65.11,-0.2782,-0.0056,0.2726,1129.8661,0.122668,-474.99876,-474.989758,-474.988814,-475.032834,32.384,-1559.6052210191,-1568.17636645,-1577.066286453,-1450.968352903 -gdb_104276,CC1(CO)CCC1C=O,2.38394,1.14886,0.9736,2.2169,79.31,-0.2436,-0.0251,0.2185,1308.0624,0.180308,-424.221401,-424.211381,-424.210437,-424.256838,36.513,-1983.9092365671,-1996.2855965741,-2008.140496602,-1843.264389379 -gdb_104277,CC1(CO)CCN1C=O,2.08591,1.42209,1.0853,5.0064,77.05,-0.2324,0.0365,0.2688,1206.7985,0.169479,-440.295827,-440.285915,-440.284971,-440.331134,35.459,-1882.008050057,-1893.563000783,-1904.824904806,-1747.6590006661 -gdb_104278,CC1(CO)COC1C=O,3.17955,1.10725,0.99407,4.4146,71.96,-0.2427,-0.0288,0.214,1237.6096,0.156292,-460.139684,-460.129926,-460.128982,-460.174679,34.696,-1796.2978507651,-1807.060885133,-1817.729793151,-1668.490582699 -gdb_104279,CC1(CO)OCC1C=O,2.88047,1.0944,0.9837,1.6152,72.22,-0.2549,-0.038,0.2169,1260.6787,0.156803,-460.149539,-460.139972,-460.139027,-460.184659,34.452,-1802.4819519601,-1813.364840547,-1824.033121056,-1674.7531225191 -gdb_104280,CCC1(C)CCC1C=O,2.13004,1.18797,1.03564,2.8971,86.33,-0.2412,-0.0236,0.2176,1336.4876,0.203856,-388.298657,-388.288462,-388.287518,-388.334078,37.786,-2168.7213047201,-2182.7655836491,-2195.806475687,-2014.951479288 -gdb_104281,CCC1(C)CCN1C=O,2.08604,1.34065,1.06913,4.3362,83.85,-0.2366,0.0297,0.2663,1272.672,0.193107,-404.372625,-404.362621,-404.361677,-404.407744,36.625,-2066.5327190881,-2079.8076719831,-2092.255568016,-1918.9507599051 -gdb_104282,CCC1(C)COC1C=O,2.29444,1.27554,1.06998,3.8179,78.82,-0.2418,-0.028,0.2138,1253.7845,0.179801,-424.217182,-424.207191,-424.206246,-424.252625,35.946,-1981.2617760961,-1993.6563338641,-2005.5106063831,-1840.6206939621 -gdb_104283,CCC1(C)OCC1C=O,2.25041,1.20018,1.0402,1.2709,79.28,-0.252,-0.0344,0.2176,1291.3644,0.179742,-424.224948,-424.214875,-424.213931,-424.260807,36.227,-1986.1350109901,-1998.47811302,-2010.333013048,-1845.7549726 -gdb_104284,CCC1(O)CCC1C=O,2.02751,1.39224,1.10771,1.6556,78.85,-0.2467,-0.028,0.2187,1230.4681,0.179878,-424.23041,-424.220435,-424.219491,-424.26551,36.647,-1989.5624651481,-2001.96706306,-2013.821963088,-1848.706147427 -gdb_104285,CCC1(O)CNC1C=O,2.10451,1.32925,1.08881,1.7268,75.84,-0.2365,-0.029,0.2076,1228.7702,0.168699,-440.270241,-440.260402,-440.259458,-440.305197,35.872,-1865.952604783,-1877.553363666,-1888.815267689,-1731.383299733 -gdb_104286,CCC1(O)COC1C=O,2.10758,1.35781,1.09271,1.9094,71.84,-0.2493,-0.0371,0.2122,1205.7124,0.155815,-460.149076,-460.139284,-460.13834,-460.184147,35.045,-1802.1914152931,-1812.933114355,-1823.602022373,-1674.431837911 -gdb_104287,COC1(C)CCC1C=O,2.16412,1.33566,1.07244,4.0156,79.49,-0.2388,-0.0126,0.2262,1248.1964,0.179603,-424.218178,-424.208175,-424.207231,-424.253345,36.338,-1981.8867750601,-1994.2738027201,-2006.128702748,-1841.0725004421 -gdb_104288,COC1(C)CNC1C=O,2.10962,1.36165,1.13731,3.9782,75.97,-0.2286,-0.0197,0.2089,1207.7954,0.168257,-440.25591,-440.245998,-440.245054,-440.291047,35.631,-1856.959773304,-1868.5147240301,-1879.776628053,-1722.504047383 -gdb_104289,COC1(C)COC1C=O,2.35748,1.39167,1.13279,4.3213,72.15,-0.2399,-0.0204,0.2195,1166.3342,0.155621,-460.134772,-460.125011,-460.124067,-460.169847,34.494,-1793.2155265571,-1803.976678398,-1814.645586416,-1665.4584592111 -gdb_104290,OCC1(O)CCC1C=O,2.13694,1.4075,1.124,1.5107,72.06,-0.2437,-0.0232,0.2205,1167.1815,0.157125,-460.154037,-460.144535,-460.14359,-460.188606,34.896,-1805.3044874421,-1816.228164114,-1826.896444623,-1677.229900542 -gdb_104291,OCC1(O)CNC1C=O,2.11778,1.42128,1.10801,1.8602,68.45,-0.2362,-0.0276,0.2085,1155.2703,0.145506,-476.192472,-476.182965,-476.182021,-476.227348,34.264,-1680.8186245131,-1690.849983387,-1700.9258954,-1559.314056843 -gdb_104292,OCC1(O)COC1C=O,2.14684,1.42547,1.10453,2.55,64.68,-0.2474,-0.0368,0.2105,1138.3289,0.132851,-496.071567,-496.062217,-496.061273,-496.106228,33.313,-1617.2205873631,-1626.461912406,-1635.944828414,-1502.3186693911 -gdb_104293,CC1(CO)CCC2CC12,2.70612,1.31977,1.15671,1.3124,84.04,-0.2549,0.0671,0.3221,1192.8332,0.206897,-388.293438,-388.28443,-388.283486,-388.326473,35.998,-2165.446335249,-2180.235467361,-2193.276359399,-2010.179273343 -gdb_104294,CC1(CO)CCC2CN12,2.74062,1.38566,1.20614,0.9649,80.86,-0.228,0.0719,0.3,1144.1881,0.194921,-404.333302,-404.324364,-404.323419,-404.366281,35.26,-2041.8571826811,-2055.80106017,-2068.248328694,-1892.932354238 -gdb_104295,CC1(CO)CCC2NC12,2.75484,1.32711,1.16226,1.7701,80.75,-0.2358,0.0673,0.3031,1168.7266,0.195559,-404.336213,-404.327333,-404.326389,-404.369215,35.164,-2043.6838613801,-2057.6641343911,-2070.112030424,-1894.773465644 -gdb_104296,CC1(CO)CCC2OC12,2.78807,1.32908,1.16582,0.9632,76.78,-0.2567,0.0624,0.3191,1149.1304,0.182659,-424.220527,-424.211667,-424.210723,-424.253639,34.479,-1983.3607937011,-1996.465064148,-2008.319964176,-1841.2569880881 -gdb_104297,CC1(CO)CCN2CC12,2.82113,1.3284,1.17362,1.1929,80.64,-0.2265,0.0679,0.2944,1162.1488,0.195135,-404.328972,-404.320046,-404.319102,-404.361982,35.115,-2039.1400687111,-2053.091476308,-2065.539372341,-1890.234693047 -gdb_104298,CC1(CO)COC2CC12,2.83143,1.34881,1.18662,1.9453,77,-0.2265,0.0703,0.2967,1138.5164,0.182571,-424.208714,-424.199825,-424.198881,-424.241755,34.631,-1975.948029884,-1989.03410257,-2000.889002598,-1833.799671132 -gdb_104299,CC1(CO)OCC2CC12,2.83745,1.40661,1.22591,2.48,77.2,-0.2482,0.0751,0.3233,1115.0182,0.182965,-424.22254,-424.213911,-424.212967,-424.25528,34.162,-1984.623969318,-1997.873194344,-2009.728094372,-1842.2867303571 -gdb_104300,CC1(CO)OCC2NC12,2.87862,1.40301,1.22758,3.3678,74.16,-0.246,0.065,0.311,1096.8002,0.171436,-440.261609,-440.253052,-440.252108,-440.294446,33.36,-1860.5359470951,-1872.9411725161,-1884.203076539,-1724.636950474 -gdb_104301,CC1(CO)OCC2OC12,2.91332,1.40456,1.23138,2.1965,70.23,-0.2552,0.073,0.3282,1077.5746,0.158547,-460.144597,-460.136092,-460.135148,-460.177482,32.643,-1799.3808024821,-1810.930105627,-1821.599013645,-1670.249490426 -gdb_104302,CCC1(C)CCC2CC12,2.67865,1.2471,1.17088,0.1341,91.26,-0.2596,0.0814,0.341,1257.5342,0.230236,-352.369329,-352.360068,-352.359123,-352.402612,37.309,-2349.401853617,-2365.8099589491,-2380.036215488,-2181.175475843 -gdb_104303,CCC1(C)CCC2OC12,2.73193,1.26574,1.19807,1.7309,84.02,-0.2536,0.0813,0.3349,1208.7014,0.205944,-388.297845,-388.288706,-388.287762,-388.331192,35.836,-2168.2117674121,-2182.9186958451,-2195.959587883,-2013.1404883141 -gdb_104304,CCC1(C)CCN2CC12,2.77903,1.24716,1.17739,1.5326,87.58,-0.2257,0.0781,0.3038,1232.0128,0.218501,-368.40563,-368.396475,-368.395531,-368.438896,36.423,-2223.576886482,-2239.1623275151,-2252.796215558,-2061.7172150221 -gdb_104305,CCC1(C)COC2CC12,2.74439,1.26843,1.20184,1.4597,83.87,-0.2262,0.0812,0.3074,1204.7776,0.206034,-388.284775,-388.275725,-388.27478,-388.317971,35.862,-2160.0102247821,-2174.7730015161,-2187.813266045,-2004.8441918251 -gdb_104306,CCC1(C)OCC2CC12,2.75354,1.31351,1.24348,1.412,84.7,-0.2437,0.0828,0.3264,1185.6311,0.205876,-388.297054,-388.287959,-388.287015,-388.330307,35.932,-2167.7154077931,-2182.4499466221,-2195.49083866,-2012.585142849 -gdb_104307,CCC1(C)OCC2NC12,2.74141,1.32664,1.26377,2.6961,81.63,-0.2357,0.0738,0.3095,1161.7317,0.194285,-404.336729,-404.327672,-404.326728,-404.370081,35.2,-2044.0076560241,-2057.876859942,-2070.324755975,-1895.3168884381 -gdb_104308,CCC1(C)OCC2OC12,2.76564,1.33238,1.27415,2.0696,77.68,-0.2504,0.0846,0.3349,1140.6374,0.181527,-424.220459,-424.211499,-424.210555,-424.25376,34.418,-1983.3181230891,-1996.359642636,-2008.214542664,-1841.332916677 -gdb_104309,CCC1(O)CCC2CC12,2.82956,1.26056,1.17424,1.2439,84.37,-0.2566,0.0692,0.3258,1213.6653,0.206257,-388.299226,-388.290117,-388.289173,-388.332497,36.315,-2169.078357341,-2183.804111044,-2196.845003082,-2013.959387559 -gdb_104310,CCC1(O)CCC2NC12,2.85013,1.27338,1.19328,0.1616,81.01,-0.234,0.0698,0.3038,1186.2177,0.194849,-404.342365,-404.333321,-404.332377,-404.375664,35.572,-2047.544296748,-2061.4216582831,-2073.869554316,-1898.820271185 -gdb_104311,CCC1(O)CCC2OC12,2.87827,1.27658,1.20313,1.7705,77.08,-0.2568,0.0619,0.3187,1165.4258,0.182038,-424.226239,-424.217261,-424.216317,-424.259571,34.815,-1986.9451251091,-1999.975349494,-2011.830249522,-1844.979371476 -gdb_104312,CCC1(O)CCN2CC12,2.93775,1.25924,1.18261,2.7617,80.76,-0.2285,0.063,0.2915,1188.308,0.194599,-404.334608,-404.325638,-404.324694,-404.367811,35.381,-2042.6767094351,-2056.6005066361,-2069.048402669,-1893.8924430081 -gdb_104313,CCC1(O)COC2CC12,2.89126,1.27289,1.20504,1.8844,76.97,-0.2282,0.0625,0.2907,1164.4952,0.181921,-424.212324,-424.203365,-424.202421,-424.245566,34.927,-1978.2133373741,-1991.25548443,-2003.110384458,-1836.191107931 -gdb_104314,COC1(C)CCC2CC12,2.73009,1.32753,1.23558,1.1217,84.74,-0.2418,0.0833,0.3251,1180.193,0.206008,-388.286687,-388.27756,-388.276616,-388.320026,35.871,-2161.21002199,-2175.9244805311,-2188.965372569,-2006.1337228201 -gdb_104315,COC1(C)CCC2NC12,2.78668,1.33302,1.24818,1.7167,81.42,-0.2316,0.0799,0.3115,1155.9702,0.194602,-404.327855,-404.318855,-404.31791,-404.361124,35.077,-2038.4391411581,-2052.3441130891,-2064.791381613,-1889.6962903251 -gdb_104316,COC1(C)CCC2OC12,2.82297,1.33671,1.25664,2.6716,77.44,-0.2483,0.0824,0.3308,1135.6666,0.181712,-424.212267,-424.203303,-424.202359,-424.245611,34.37,-1978.1775693611,-1991.2165788721,-2003.0714789,-1836.219345836 -gdb_104317,COC1(C)CCN2CC12,2.82967,1.32859,1.24376,1.937,81.08,-0.229,0.0814,0.3103,1154.7407,0.19441,-404.321644,-404.312685,-404.311741,-404.354853,34.903,-2034.5416827591,-2048.4723825591,-2060.920278592,-1885.761181386 -gdb_104318,COC1(C)COC2CC12,2.80449,1.34734,1.26566,1.156,77.38,-0.23,0.0849,0.3149,1129.7908,0.181761,-424.200476,-424.191561,-424.190617,-424.233721,34.43,-1970.778610742,-1983.8483681941,-1995.703268222,-1828.758263826 -gdb_104319,COC1(C)OCC2CC12,2.79318,1.40829,1.31596,1.2277,78.1,-0.2521,0.0862,0.3383,1108.7377,0.181789,-424.218867,-424.209889,-424.208944,-424.252298,34.385,-1982.319128761,-1995.349353146,-2007.203625665,-1840.4154985191 -gdb_104320,COC1(C)OCC2NC12,2.80843,1.40916,1.3311,2.4914,74.94,-0.2404,0.0749,0.3152,1089.3285,0.170156,-440.255174,-440.246233,-440.245289,-440.288824,33.639,-1856.4979266801,-1868.662188645,-1879.924092668,-1721.109094876 -gdb_104321,COC1(C)OCC2OC12,2.83199,1.41724,1.34389,2.5359,71,-0.2562,0.0829,0.3392,1068.0893,0.157417,-460.138494,-460.129671,-460.128727,-460.171984,32.851,-1795.5511150551,-1806.900870338,-1817.5697783561,-1666.799445944 -gdb_104322,OCC1(O)CCC2CC12,2.94832,1.27702,1.18366,2.0744,77.4,-0.252,0.0645,0.3165,1152.8238,0.183331,-424.224043,-424.215365,-424.214421,-424.256881,34.602,-1985.5671153451,-1998.78559243,-2010.640492458,-1843.2913722661 -gdb_104323,OCC1(O)CCC2NC12,2.98512,1.28752,1.19823,1.6153,74.04,-0.235,0.0647,0.2997,1127.2058,0.171907,-440.26665,-440.258035,-440.257091,-440.299559,33.858,-1863.6992199641,-1876.0680498631,-1887.329953886,-1727.845403991 -gdb_104324,OCC1(O)CCC2OC12,3.02909,1.28939,1.20483,1.5994,70.14,-0.2544,0.0576,0.312,1107.2568,0.159077,-460.150488,-460.141948,-460.141004,-460.183443,33.081,-1803.0774580011,-1814.6047983311,-1825.273706349,-1673.9900715751 -gdb_104325,OCC1(O)CCN2CC12,3.06031,1.27502,1.19278,3.4487,73.93,-0.2295,0.0584,0.2879,1127.5616,0.171597,-440.25928,-440.250731,-440.249787,-440.292081,33.678,-1859.0744786341,-1871.484724127,-1882.7466281501,-1723.152891689 -gdb_104326,OCC1(O)COC2CC12,3.01477,1.2918,1.21571,3.3336,70.11,-0.2264,0.0573,0.2837,1103.4312,0.159102,-460.137108,-460.128645,-460.127701,-460.169858,33.126,-1794.6813875811,-1806.257046104,-1816.925954122,-1665.46536181 -gdb_104327,CC1=CCCC1(C)CO,2.07809,1.48004,1.22271,1.4069,87.45,-0.2213,0.0377,0.259,1197.4588,0.204966,-388.310799,-388.300783,-388.299839,-388.345036,38.123,-2176.340518998,-2190.4971220381,-2203.538014076,-2021.8277229101 -gdb_104328,CC1=CCCC1(O)CO,2.21926,1.49365,1.19878,2.4387,80.33,-0.2278,0.0341,0.2619,1157.9059,0.181743,-424.242243,-424.232646,-424.231702,-424.276199,36.565,-1996.987779145,-2009.6295754591,-2021.484475487,-1855.4135911281 -gdb_104329,CC1=CCOC1(C)CO,2.15937,1.50382,1.17774,2.6246,80.42,-0.2298,0.0182,0.248,1171.6204,0.180999,-424.239437,-424.229715,-424.228771,-424.27373,36.328,-1995.2269888911,-2007.79034658,-2019.645246608,-1853.864271407 -gdb_104330,CCC1(C)CCC=C1C,2.11945,1.39657,1.09439,0.222,94.38,-0.224,0.0355,0.2595,1301.6204,0.228403,-352.387105,-352.376846,-352.375902,-352.421591,39.416,-2360.5564536011,-2376.3383049511,-2390.565188999,-2193.084969154 -gdb_104331,CCC1(C)OCC=C1C,2.13287,1.46504,1.15696,1.5631,87.83,-0.2234,0.0268,0.2503,1235.2673,0.20384,-388.314041,-388.303836,-388.302892,-388.348872,38.136,-2178.374903176,-2192.412907015,-2205.453799053,-2024.234847434 -gdb_104332,CCC1(O)CCC=C1C,2.11261,1.44648,1.12509,1.4019,87.39,-0.2313,0.0304,0.2617,1248.8895,0.204605,-388.317115,-388.307032,-388.306088,-388.35159,38.333,-2180.3038658421,-2194.418425779,-2207.459317817,-2025.940416896 -gdb_104333,COC1(C)CCC=C1C,2.16102,1.49195,1.1562,0.9728,87.84,-0.2297,0.0317,0.2614,1223.7509,0.204137,-388.306033,-388.295903,-388.294959,-388.34061,37.989,-2173.3498111041,-2187.434878118,-2200.475770156,-2019.050368076 -gdb_104334,COC1(C)OCC=C1C,2.14256,1.58572,1.23886,0.8042,80.96,-0.2397,0.0221,0.2618,1154.4395,0.18002,-424.238749,-424.228821,-424.227877,-424.273251,36.476,-1994.795262699,-2007.229353534,-2019.084253562,-1853.563694596 -gdb_104335,CC1(CO)CC=CCO1,2.96846,1.27796,1.13527,2.2372,79.16,-0.2473,0.0204,0.2677,1172.221,0.18255,-424.233732,-424.224768,-424.223824,-424.266857,34.987,-1991.647050046,-2004.686059557,-2016.540959585,-1849.55140205 -gdb_104336,CC1(CO)CCC=CC1,2.94285,1.19435,1.06312,1.462,86.27,-0.2333,0.0348,0.268,1253.4043,0.206309,-388.308758,-388.299362,-388.298418,-388.342199,36.781,-2175.0597731291,-2189.605431749,-2202.646323787,-2020.047479877 -gdb_104337,CC1(CO)CCN=CO1,3.06511,1.26529,1.13052,1.1452,75.04,-0.2494,0.0254,0.2748,1155.8499,0.171608,-440.303341,-440.294524,-440.29358,-440.336544,33.825,-1886.7231526831,-1898.9652257641,-1910.227129787,-1751.053824356 -gdb_104338,CC1(CO)COC=NC1,3.08597,1.23565,1.11519,2.844,74.65,-0.2447,0.0281,0.2727,1161.6693,0.17141,-440.293613,-440.284521,-440.283577,-440.327109,34.063,-1880.6187451311,-1892.688253237,-1903.95015726,-1745.133276941 -gdb_104339,CCC1(C)CC=CCO1,2.96589,1.24508,1.11365,1.054,86.51,-0.2404,0.0266,0.2671,1238.7532,0.20547,-388.308328,-388.298951,-388.298007,-388.341823,36.689,-2174.7899442591,-2189.3475255501,-2202.388417588,-2019.811536493 -gdb_104340,CCC1(C)CCC=CC1,2.89225,1.1685,1.04392,0.1858,93.31,-0.235,0.0335,0.2685,1321.8039,0.229846,-352.385097,-352.375517,-352.374573,-352.41876,38,-2359.296415529,-2375.5043454901,-2389.731229538,-2191.3084911751 -gdb_104341,CCC1(C)CCN=CO1,3.04249,1.23538,1.11256,2.3682,82.38,-0.243,0.0335,0.2765,1221.6883,0.194694,-404.378835,-404.369605,-404.368661,-404.412471,35.431,-2070.429549978,-2084.1901948391,-2096.638090872,-1921.9169949481 -gdb_104342,CCC1(C)COC=NC1,3.05945,1.20233,1.09135,2.2493,81.52,-0.243,0.0278,0.2708,1230.373,0.194908,-404.370357,-404.361072,-404.360127,-404.40406,35.327,-2065.1095286761,-2078.835660542,-2091.282929066,-1916.6390167491 -gdb_104343,CCC1(O)CCC=CC1,3.02794,1.19905,1.05666,1.225,86.44,-0.235,0.0336,0.2686,1271.726,0.205852,-388.316115,-388.306614,-388.30567,-388.349843,37.072,-2179.6763568421,-2194.1561270171,-2207.197019055,-2024.844158673 -gdb_104344,CCC1(O)COC=NC1,3.21716,1.2371,1.10452,1.6053,74.69,-0.2449,0.0178,0.2628,1179.4191,0.17092,-440.300616,-440.291358,-440.290414,-440.334729,34.373,-1885.0131906581,-1896.97853227,-1908.240436293,-1749.914895521 -gdb_104345,COC1(C)CC=CCO1,3.04738,1.30929,1.17016,1.4523,79.85,-0.2434,0.0236,0.267,1163.3251,0.181594,-424.230758,-424.221626,-424.220681,-424.264126,35.062,-1989.7808382801,-2002.7144262791,-2014.568698798,-1847.837674971 -gdb_104346,COC1(C)CCC=CC1,2.29893,1.41591,1.30882,0.9342,86.55,-0.2341,0.0333,0.2674,1169.8025,0.205533,-388.304215,-388.294736,-388.293792,-388.338145,36.623,-2172.208999742,-2186.702575115,-2199.743467153,-2017.503558391 -gdb_104347,COC1(C)CCN=CO1,2.55682,1.42784,1.3566,2.4445,75.5,-0.2461,0.0306,0.2767,1092.228,0.170711,-440.303914,-440.294932,-440.293988,-440.337332,33.854,-1887.0827153401,-1899.2212494361,-1910.483153459,-1751.548301448 -gdb_104348,COC1(C)COC=NC1,2.39808,1.54757,1.32824,2.9053,75,-0.2425,0.0276,0.2702,1080.1858,0.170745,-440.287002,-440.277958,-440.277013,-440.320529,33.805,-1876.470283132,-1888.5699116701,-1899.831188184,-1741.004267721 -gdb_104349,OCC1(O)CCC=CC1,3.1068,1.22484,1.07603,2.3209,79.45,-0.2306,0.0375,0.2681,1203.9796,0.18298,-424.240577,-424.231556,-424.230611,-424.273772,35.325,-1995.942349151,-2008.945590649,-2020.799863168,-1853.890626785 -gdb_104350,OCC1(O)COC=NC1,3.27588,1.26409,1.12268,4.1378,68.05,-0.2438,0.0306,0.2744,1116.0564,0.148094,-476.222753,-476.214124,-476.21318,-476.255816,32.505,-1699.8202245421,-1710.4025363181,-1720.4784483311,-1577.177983055 -gdb_104351,CC1(CO)CCCC1=O,2.46739,1.43784,1.16631,3.5963,77.71,-0.2449,-0.0275,0.2174,1154.0091,0.182476,-424.267172,-424.258021,-424.257077,-424.300786,35.076,-2012.6309510061,-2025.552616334,-2037.407516362,-1870.842154911 -gdb_104352,CC1(CO)CCNC1=O,2.49259,1.48237,1.19579,4.8467,74.75,-0.2482,0.0242,0.2724,1115.7764,0.172295,-440.339588,-440.330651,-440.329707,-440.372869,34.053,-1909.4684714061,-1921.635243407,-1932.89714743,-1773.848088781 -gdb_104353,CC1(CO)CCOC1=N,2.50612,1.48225,1.19393,3.7606,75.54,-0.2526,0.019,0.2717,1114.8209,0.172072,-440.314006,-440.30524,-440.304296,-440.347112,33.623,-1893.4155361681,-1905.6896122081,-1916.951516231,-1757.685339468 -gdb_104354,CC1(CO)CCOC1=O,2.52483,1.49097,1.20489,4.3619,70.51,-0.2653,0.0029,0.2682,1094.5457,0.159809,-460.214144,-460.20543,-460.204486,-460.247279,32.858,-1843.0221709051,-1854.4403246691,-1865.109232687,-1714.047736099 -gdb_104355,CC1(CO)COCC1=O,2.28646,1.4891,1.27771,2.2,70.86,-0.2494,-0.0369,0.2125,1089.2741,0.158284,-460.180361,-460.171299,-460.170355,-460.214001,33.715,-1821.8230343581,-1833.02281499,-1843.691723008,-1693.165491597 -gdb_104356,CC1(CO)OCCC1=O,2.31485,1.4596,1.18989,2.9374,71.16,-0.247,-0.0299,0.2171,1123.9493,0.15792,-460.186584,-460.177377,-460.176432,-460.220701,34.058,-1825.7280228651,-1836.836814692,-1847.505095201,-1697.369801897 -gdb_104357,CC1(CO)OCOC1=N,2.43853,1.46517,1.20726,2.6537,68.58,-0.2682,0.0157,0.2839,1092.5097,0.147191,-476.235077,-476.226134,-476.22519,-476.268795,32.899,-1707.5536454581,-1717.938919408,-1728.0148314211,-1585.322422366 -gdb_104358,CC1(CO)OCOC1=O,1.86238,1.71366,1.63667,1.6995,63.5,-0.2629,0,0.2629,993.782,0.134807,-496.136392,-496.12747,-496.126525,-496.17002,32.191,-1657.8988582881,-1667.4087571831,-1676.8910456821,-1542.3487235191 -gdb_104359,CCC1(C)CCCC1=O,2.38565,1.38952,1.14358,2.5783,84.93,-0.2301,-0.0133,0.2168,1224.518,0.205398,-388.338617,-388.328949,-388.328005,-388.372859,37.012,-2193.7965643601,-2208.1715405321,-2221.21243257,-2039.2869058171 -gdb_104360,CCC1(C)CCNC1=O,2.16111,1.47302,1.27633,3.5022,81.78,-0.2347,0.0373,0.2721,1163.2781,0.195009,-404.410431,-404.400869,-404.399924,-404.444385,36.21,-2090.2563243421,-2103.8086362151,-2116.255904739,-1941.9433171741 -gdb_104361,CCC1(C)CCOC1=N,2.15011,1.47267,1.28859,2.8012,82.49,-0.2547,0.0325,0.2872,1161.3965,0.194652,-404.383828,-404.37438,-404.373436,-404.417713,35.882,-2073.5627024151,-2087.1865503141,-2099.634446347,-1925.2063971261 -gdb_104362,CCC1(C)CCOC1=O,2.17311,1.4845,1.29972,4.0451,77.47,-0.2588,0.0162,0.275,1139.0196,0.18254,-424.286423,-424.277093,-424.276149,-424.320281,34.922,-2024.7111267651,-2037.5204679821,-2049.37536801,-1883.0754428661 -gdb_104363,CCC1(C)COCC1=O,2.14141,1.46292,1.29443,1.6914,77.87,-0.238,-0.0238,0.2143,1145.2322,0.181282,-424.255509,-424.245978,-424.245034,-424.289629,35.465,-2005.3123135391,-2017.995525447,-2029.850425475,-1863.841036998 -gdb_104364,CCC1(C)OCCC1=O,2.30531,1.42615,1.16995,1.667,78.32,-0.238,-0.0215,0.2164,1185.703,0.180889,-424.262951,-424.253311,-424.252367,-424.297492,35.755,-2009.9822355171,-2022.597048944,-2034.451948972,-1868.775140265 -gdb_104365,CCC1(C)OCOC1=N,2.42515,1.43492,1.18715,1.5902,75.71,-0.2657,0.0239,0.2896,1153.2901,0.170231,-440.311577,-440.302238,-440.301294,-440.345664,34.518,-1891.8913168071,-1903.80583019,-1915.067734213,-1756.776706436 -gdb_104366,CCC1(C)OCOC1=O,1.98296,1.58635,1.49523,2.7223,70.59,-0.2686,0.005,0.2736,1065.0057,0.157923,-460.214292,-460.20503,-460.204086,-460.248351,33.625,-1843.1150422371,-1854.1893210691,-1864.8582290871,-1714.720425747 -gdb_104367,CCC1(O)CCCC1=O,2.15731,1.47496,1.29367,2.567,77.56,-0.2462,-0.0271,0.2192,1142.6123,0.181826,-424.268979,-424.25961,-424.258666,-424.302957,35.66,-2013.7648597691,-2026.549728135,-2038.404628163,-1872.20447695 -gdb_104368,CCC1(O)CCNC1=O,2.22939,1.50555,1.29674,3.5825,74.64,-0.247,0.0258,0.2727,1112.665,0.171507,-440.340665,-440.331498,-440.330554,-440.374265,34.785,-1910.1442985991,-1922.16674353,-1933.428647553,-1774.724091345 -gdb_104369,CCC1(O)CCOC1=N,2.22393,1.50554,1.30765,2.4615,75.39,-0.2663,0.0198,0.2862,1110.4301,0.171173,-440.314178,-440.305127,-440.304183,-440.347664,34.484,-1893.5234677161,-1905.6187036911,-1916.880607714,-1758.031724436 -gdb_104370,CCC1(O)CCOC1=O,2.24785,1.51627,1.31592,3.227,70.45,-0.2678,0.0033,0.2711,1089.5174,0.158983,-460.215008,-460.206059,-460.205115,-460.248482,33.557,-1843.5643386811,-1854.8350278301,-1865.503935848,-1714.8026294261 -gdb_104371,CCC1(O)CNCC1=O,2.54437,1.42747,1.14951,0.8915,74.22,-0.2187,-0.0279,0.1908,1153.1373,0.170762,-440.302753,-440.293442,-440.292497,-440.33682,34.992,-1886.354177391,-1898.286261026,-1909.54753754,-1751.22701684 -gdb_104372,CCC1(O)COCC1=O,2.20469,1.49553,1.31311,0.9209,70.89,-0.2525,-0.0389,0.2137,1095.3678,0.157759,-460.182648,-460.173514,-460.17257,-460.21636,34.079,-1823.258147441,-1834.412747425,-1845.081655443,-1694.6457853281 -gdb_104373,CNC1(C)CCOC1=O,2.15727,1.55397,1.36409,4.2895,74.43,-0.2313,0.0141,0.2454,1094.3814,0.171227,-440.32275,-440.313565,-440.312621,-440.356334,34.362,-1898.902474864,-1910.913624633,-1922.175528656,-1763.472227466 -gdb_104374,COC1(C)CCCC1=O,2.12225,1.55165,1.35046,1.6753,78.57,-0.2254,-0.0207,0.2047,1118.3852,0.18128,-424.255712,-424.246208,-424.245264,-424.289661,35.647,-2005.4396978661,-2018.1398525171,-2029.994752545,-1863.8611172861 -gdb_104375,COC1(C)CCNC1=O,2.16811,1.58099,1.3579,2.6214,75.46,-0.228,0.0261,0.254,1089.9979,0.170859,-440.326805,-440.317431,-440.316487,-440.360621,34.805,-1901.4470238591,-1913.339574427,-1924.60147845,-1766.162358549 -gdb_104376,COC1(C)CCOC1=N,2.157,1.58655,1.37966,1.8419,76.13,-0.2512,0.0208,0.272,1085.2126,0.170694,-440.300892,-440.291697,-440.290753,-440.334507,34.38,-1885.186383142,-1897.1912578211,-1908.453161844,-1749.775588523 -gdb_104377,COC1(C)CCOC1=O,2.17702,1.59552,1.38894,3.227,71.16,-0.248,0.0049,0.2529,1064.7997,0.158433,-460.201915,-460.19279,-460.191846,-460.235578,33.513,-1835.3483633441,-1846.508610909,-1857.177518927,-1706.70525329 -gdb_104378,COC1(C)CNCC1=O,2.42945,1.47782,1.20838,1.838,74.78,-0.2139,-0.0262,0.1877,1129.0512,0.170095,-440.288797,-440.279375,-440.278431,-440.323012,34.893,-1877.596661787,-1889.459091923,-1900.720995946,-1742.562372568 -gdb_104379,COC1(C)COCC1=O,2.48264,1.4869,1.20711,1.1359,71.47,-0.2279,-0.0316,0.1963,1108.5084,0.157287,-460.167727,-460.158451,-460.157506,-460.201748,33.965,-1813.8950856521,-1824.9605793581,-1835.6288598671,-1685.47662382 -gdb_104380,COC1(C)OCCC1=O,2.22683,1.60216,1.28228,2.4196,71.37,-0.2419,-0.0251,0.2168,1091.6944,0.157025,-460.184235,-460.174781,-460.173837,-460.218642,34.169,-1824.2540042241,-1835.207801328,-1845.876709346,-1696.077760866 -gdb_104381,NC1(CO)CCOC1=O,2.58973,1.51097,1.20563,3.5745,67.4,-0.2439,-0.0021,0.2418,1069.4027,0.149192,-476.259372,-476.250893,-476.249949,-476.292254,32.227,-1722.798976613,-1733.475414739,-1743.551326752,-1600.0431559971 -gdb_104382,OCC1(O)CCCC1=O,2.19359,1.50324,1.30953,2.9228,70.61,-0.2528,-0.0312,0.2216,1088.1265,0.159009,-460.192506,-460.183646,-460.182701,-460.226014,33.697,-1829.4441311631,-1840.7706686131,-1851.438949122,-1700.703757214 -gdb_104383,OCC1(O)CCNC1=O,2.62413,1.52581,1.20006,3.92,68.01,-0.2399,0.0169,0.2569,1067.8605,0.149305,-476.268847,-476.260467,-476.259522,-476.301607,32.207,-1728.7446243881,-1739.483185905,-1749.558470409,-1605.912247674 -gdb_104384,OCC1(O)CCOC1=N,2.64007,1.52836,1.20115,2.8105,68.73,-0.2593,0.0111,0.2704,1065.3457,0.148952,-476.243735,-476.235475,-476.23453,-476.27638,31.881,-1712.9866183801,-1723.8004809771,-1733.875765481,-1590.0820781311 -gdb_104385,OCC1(O)CCOC1=O,2.65685,1.53638,1.21076,3.4242,63.76,-0.2587,-0.0046,0.2541,1046.0921,0.136685,-496.142499,-496.134306,-496.133362,-496.175171,31.083,-1661.7310557511,-1671.698408707,-1681.181324715,-1545.5810223781 -gdb_104386,OCC1(O)CNCC1=O,2.64352,1.48892,1.18217,1.2621,67.08,-0.2265,-0.0379,0.1886,1077.1979,0.148406,-476.23111,-476.222601,-476.221656,-476.264066,32.524,-1705.0643172551,-1715.721930111,-1725.797214615,-1582.354932305 -gdb_104387,OCC1(O)COCC1=O,2.24691,1.5302,1.32363,2.4291,64.11,-0.2412,-0.0305,0.2107,1043.3732,0.133797,-496.101971,-496.092772,-496.091828,-496.136164,33.139,-1636.2993709991,-1645.6354499011,-1655.118365909,-1521.1037788151 -gdb_104388,CC1(CO)CCCC1O,2.21951,1.35099,1.06626,2.0031,79.88,-0.2506,0.0588,0.3094,1249.3511,0.205588,-425.436097,-425.426003,-425.425059,-425.470731,38.275,-2118.2902889171,-2132.397318746,-2145.438210784,-1963.77059023 -gdb_104389,CC1(CO)COCC1O,2.40449,1.33631,1.13892,1.1283,73.21,-0.2486,0.0575,0.3061,1176.0508,0.18229,-461.355365,-461.345888,-461.344944,-461.389393,35.991,-1931.2969994801,-1944.013469365,-1955.868369393,-1789.511968439 -gdb_104390,CC1(CO)OCCC1O,2.40314,1.41007,1.18453,3.6178,74.05,-0.2453,0.06,0.3053,1149.9587,0.181842,-461.365668,-461.356191,-461.355247,-461.399638,36.142,-1937.7622247071,-1950.478694592,-1962.33359462,-1795.940798144 -gdb_104391,CC1CCCC1(C)CO,2.11922,1.36423,1.06576,1.3561,87.9,-0.2625,0.0713,0.3338,1296.6889,0.229078,-389.509859,-389.499717,-389.498772,-389.544663,39.266,-2300.9098406241,-2316.7644830181,-2330.990739557,-2133.3818803671 -gdb_104392,CC1CCCC1(O)CO,2.30874,1.38709,1.13381,2.2892,80.2,-0.2492,0.0613,0.3106,1214.7572,0.205692,-425.440744,-425.430751,-425.429807,-425.475862,37.949,-2121.2063232401,-2135.3767314781,-2148.417623516,-1966.9903389091 -gdb_104393,CC1CCOC1(C)CO,2.20977,1.41969,1.11001,2.6801,80.86,-0.2435,0.0744,0.3179,1229.7599,0.205454,-425.441083,-425.431324,-425.430379,-425.475547,37.396,-2121.4190487911,-2135.7362941351,-2148.7765586641,-1966.792673574 -gdb_104394,CC1COCC1(C)CO,2.18774,1.39923,1.09397,1.0675,80.33,-0.2516,0.0599,0.3115,1237.6415,0.205534,-425.429965,-425.42006,-425.419116,-425.464546,37.587,-2114.4424037291,-2128.668032759,-2141.708924797,-1959.889447065 -gdb_104395,CC1COCC1(O)CO,2.26948,1.42377,1.09513,2.5969,73.86,-0.2439,0.0574,0.3013,1194.7118,0.182076,-461.36239,-461.352842,-461.351898,-461.39674,36.091,-1935.7052502051,-1948.3771669511,-1960.2320669791,-1794.1222770621 -gdb_104396,CC1OCCC1(C)CO,2.30915,1.39859,1.13949,1.1141,80.5,-0.2388,0.0678,0.3066,1209.7475,0.204901,-425.434007,-425.42385,-425.422906,-425.469147,37.903,-2116.9787951071,-2131.0462918691,-2144.087183907,-1962.7766159741 -gdb_104397,CC1OCCC1(O)CO,2.44063,1.38407,1.14994,2.2173,73.51,-0.2422,0.0581,0.3003,1168.2125,0.181666,-461.364623,-461.354898,-461.353954,-461.399029,36.428,-1937.1064778021,-1949.6673254551,-1961.522225483,-1795.558645163 -gdb_104398,CC1OCOC1(C)CO,2.44722,1.42422,1.18405,1.8852,73.45,-0.2521,0.0737,0.3258,1151.7626,0.181522,-461.36717,-461.357629,-461.356684,-461.401276,35.842,-1938.7047432251,-1951.381052534,-1963.235325053,-1796.968657886 -gdb_104399,CCC1(C)CCCC1C,1.88666,1.41938,1.16209,0.0504,94.52,-0.2872,0.0736,0.3608,1316.9877,0.252533,-353.585837,-353.575325,-353.57438,-353.620812,40.71,-2484.9199522751,-2502.3201493361,-2517.732397885,-2304.3843579571 -gdb_104400,CCC1(C)CCCC1O,2.33073,1.30427,1.13674,1.3487,87.58,-0.2598,0.0694,0.3291,1274.7438,0.228971,-389.512491,-389.502196,-389.501252,-389.547376,39.447,-2302.5614443121,-2318.3200778291,-2332.546961877,-2135.0843122841 -gdb_104401,CCC1(C)CCOC1C,2.34369,1.30303,1.11857,1.5142,87.47,-0.2382,0.0738,0.3121,1282.2834,0.228667,-389.509607,-389.499399,-389.498455,-389.544366,39.006,-2300.7517083561,-2316.5649351561,-2330.791819204,-2133.1955101941 -gdb_104402,CCC1(C)COCC1C,1.95497,1.42603,1.18118,1.6456,87.65,-0.2387,0.0737,0.3124,1267.9591,0.228651,-389.506269,-389.495962,-389.495018,-389.541049,39.05,-2298.657083314,-2314.4081867231,-2328.635070771,-2131.114062841 -gdb_104403,CCC1(C)COCC1O,2.34452,1.34653,1.14885,1.5906,80.77,-0.2429,0.0706,0.3135,1224.4767,0.205,-425.431727,-425.421661,-425.420717,-425.466371,37.811,-2115.5480745871,-2129.672674668,-2142.7135667061,-1961.03465099 -gdb_104404,CCC1(C)OCCC1C,1.97088,1.45037,1.19546,1.5086,88.11,-0.2364,0.0775,0.3138,1262.1934,0.228182,-389.515321,-389.504939,-389.503995,-389.550553,39.305,-2304.337294782,-2320.041335016,-2334.268219064,-2137.077908377 -gdb_104405,CCC1(C)OCCC1O,1.99792,1.49104,1.23927,2.114,80.79,-0.2427,0.0686,0.3112,1197.7289,0.204769,-425.439031,-425.42883,-425.427886,-425.473904,38.123,-2120.1314003231,-2134.171286689,-2147.212178727,-1965.761676287 -gdb_104406,CCC1(C)OCOC1C,2.38823,1.3718,1.17148,1.1745,80.84,-0.244,0.0796,0.3236,1217.4654,0.204556,-425.441614,-425.431621,-425.430677,-425.476186,37.535,-2121.7522560701,-2135.922664308,-2148.9635563461,-1967.193651825 -gdb_104407,CCC1(O)CCCC1C,1.95679,1.43856,1.1575,1.3074,87.52,-0.2559,0.07,0.3259,1274.1245,0.228767,-389.516232,-389.505881,-389.504936,-389.551125,39.656,-2304.9089554811,-2320.632448494,-2334.858705033,-2137.436843525 -gdb_104408,CCC1(O)CCCC1O,2.4289,1.32473,1.14998,0.7117,80.65,-0.2592,0.0688,0.328,1227.0277,0.204943,-425.444558,-425.434327,-425.433383,-425.479856,38.51,-2123.599642566,-2137.620703662,-2150.6615957,-1969.496609855 -gdb_104409,CCC1(O)CCOC1C,2.3462,1.35618,1.10515,2.5305,81.14,-0.24,0.0645,0.3045,1244.5995,0.204847,-425.440294,-425.430378,-425.429434,-425.474905,37.883,-2120.9239441901,-2135.1426706211,-2148.183562659,-1966.389812796 -gdb_104410,CCC1(O)COCC1C,2.40556,1.31693,1.14941,1.6952,80.57,-0.2409,0.0644,0.3053,1231.7347,0.204952,-425.435602,-425.4256,-425.424656,-425.470103,37.817,-2117.9796719621,-2132.144432619,-2145.1853246571,-1963.376514578 -gdb_104411,CCC1(O)COCC1O,2.41778,1.39251,1.14687,1.7286,73.78,-0.2511,0.0675,0.3186,1177.9587,0.181478,-461.362875,-461.353203,-461.352259,-461.397107,36.488,-1936.0095920701,-1948.6036977001,-1960.4585977281,-1794.3525728651 -gdb_104412,COC1(C)CCCC1C,2.28053,1.37993,1.17046,1.0674,87.7,-0.2435,0.0724,0.3158,1250.8437,0.228514,-389.503811,-389.493457,-389.492513,-389.539224,39.105,-2297.114666192,-2312.836276678,-2327.063160726,-2129.9688589161 -gdb_104413,COC1(C)CCCC1O,1.99787,1.52137,1.25643,2.3694,80.89,-0.2477,0.0765,0.3242,1185.7331,0.205282,-425.436304,-425.426375,-425.425431,-425.471507,37.625,-2118.4201832801,-2132.6307520941,-2145.671644132,-1964.2575372141 -gdb_104414,COC1(C)CCOC1C,2.39511,1.38191,1.198,1.933,80.83,-0.2431,0.0773,0.3204,1198.9697,0.204308,-425.428216,-425.418051,-425.417107,-425.463326,37.654,-2113.3448904881,-2127.4073671781,-2140.448259216,-1959.123886085 -gdb_104415,COC1(C)COCC1C,1.97737,1.54234,1.26121,1.9644,81.32,-0.237,0.0723,0.3094,1186.6474,0.204363,-425.426153,-425.415996,-425.415051,-425.460886,37.633,-2112.0503394211,-2126.117836183,-2139.158100712,-1957.592764125 -gdb_104416,COC1(C)COCC1O,2.04459,1.54222,1.28047,2.5926,74.06,-0.243,0.0712,0.3143,1135.4237,0.181394,-461.352874,-461.34321,-461.342266,-461.387324,35.942,-1929.7338745611,-1942.3330002631,-1954.187900291,-1788.213652318 -gdb_104417,COC1(C)OCCC1C,1.98168,1.59219,1.30057,0.4832,81.31,-0.2497,0.0828,0.3326,1171.4152,0.204516,-425.44444,-425.434321,-425.433377,-425.479092,37.643,-2123.525596504,-2137.616938608,-2150.657830646,-1969.017192979 -gdb_104418,COC1(C)OCCC1O,2.01651,1.6097,1.32872,1.3399,74.03,-0.251,0.0842,0.3352,1118.3816,0.181279,-461.371406,-461.361651,-461.360707,-461.405946,36.122,-1941.3628713491,-1953.904893732,-1965.75979376,-1799.899124916 -gdb_104419,OCC1(O)CCCC1O,2.47751,1.36171,1.15382,1.3657,73.66,-0.2537,0.0648,0.3186,1166.3429,0.182048,-461.368899,-461.359135,-461.358191,-461.403538,36.803,-1939.7897062861,-1952.326081088,-1964.180981116,-1798.3880832441 -gdb_104420,OCC1(O)COCC1O,2.55371,1.36849,1.18587,2.6077,66.96,-0.2383,0.057,0.2954,1115.243,0.157905,-497.285563,-497.276003,-497.275059,-497.319843,35.18,-1751.1623834131,-1762.049037054,-1772.717945072,-1622.6504227401 -gdb_104421,CC1(CO)CCCC=C1,2.87238,1.17468,1.04681,1.4312,87.44,-0.2333,0.0338,0.2671,1279.6321,0.206561,-388.30888,-388.29946,-388.298516,-388.342471,36.735,-2175.136329227,-2189.666927631,-2202.707819669,-2020.218162325 -gdb_104422,CC1(CO)CCOC=N1,3.0097,1.25366,1.1131,2.8687,75.82,-0.2497,0.0179,0.2676,1166.4171,0.17215,-440.302429,-440.29377,-440.292825,-440.335459,33.396,-1886.1508644751,-1898.492083978,-1909.753360492,-1750.372977091 -gdb_104423,CC1(CO)COCC=C1,3.02658,1.19802,1.07459,2.033,80.5,-0.241,0.0253,0.2663,1217.3846,0.182384,-424.225213,-424.215997,-424.215053,-424.258713,35.203,-1986.3013008751,-1999.182178118,-2011.037078146,-1844.440968754 -gdb_104424,CC1(CO)OCCC=C1,2.79497,1.2532,1.16183,2.475,80.49,-0.2437,0.0159,0.2597,1187.1172,0.182804,-424.23496,-424.226009,-424.225065,-424.268165,34.957,-1992.4176310981,-2005.464798226,-2017.319698254,-1850.372183822 -gdb_104425,CCC1(C)CCCC=C1,2.82905,1.1455,1.02843,0.2228,94.68,-0.2351,0.0315,0.2666,1349.477,0.229942,-352.384879,-352.375232,-352.374288,-352.418779,38.036,-2359.1596185671,-2375.3255054251,-2389.552389473,-2191.320413846 -gdb_104426,CCC1(C)CCOC=N1,3.01586,1.20654,1.08736,1.9067,83.11,-0.2434,0.0298,0.2732,1240.379,0.194748,-404.375123,-404.36589,-404.364946,-404.408755,35.414,-2068.10023657,-2081.8589989041,-2094.306894937,-1919.5851715041 -gdb_104427,CCC1(C)COCC=C1,2.9963,1.16744,1.05554,1.1989,87.61,-0.2421,0.0232,0.2653,1285.9377,0.205834,-388.302433,-388.293007,-388.292063,-388.336154,36.496,-2171.0907787041,-2185.6176120541,-2198.658504092,-2016.2541879721 -gdb_104428,CCC1(C)OCCC=C1,2.77401,1.22062,1.13989,1.0288,87.92,-0.2414,0.0244,0.2658,1254.5126,0.205671,-388.308962,-388.29953,-388.298586,-388.342695,36.704,-2175.1877849651,-2189.7108532611,-2202.751745299,-2020.358724341 -gdb_104429,CCC1(O)CCCC=C1,2.97881,1.16884,1.03979,1.616,87.61,-0.2463,0.0159,0.2622,1297.3129,0.206338,-388.316322,-388.306873,-388.305929,-388.350097,36.93,-2179.8062512051,-2194.318651848,-2207.359543886,-2025.003545959 -gdb_104430,CCC1(O)COCC=C1,3.16703,1.19383,1.06731,1.7561,80.39,-0.2418,0.0114,0.2532,1234.47,0.182492,-424.233255,-424.224173,-424.223229,-424.266734,35.103,-1991.347728253,-2004.312691702,-2016.16759173,-1849.474218443 -gdb_104431,COC1(C)CCCC=C1,2.90516,1.19956,1.07726,0.9705,88.09,-0.2391,0.0234,0.2625,1273.7865,0.205729,-388.301725,-388.292235,-388.291291,-388.335796,36.588,-2170.646502332,-2185.1331751061,-2198.174067144,-2016.02953975 -gdb_104432,COC1(C)COCC=C1,3.07576,1.22444,1.10721,1.5327,80.96,-0.2445,0.0166,0.2611,1210.8239,0.181733,-424.218171,-424.208962,-424.208018,-424.251801,35.017,-1981.882382497,-1994.767652303,-2006.622552331,-1840.1036265461 -gdb_104433,COC1(C)OCCC=C1,2.87468,1.27779,1.19157,1.3554,80.9,-0.2475,0.0181,0.2656,1182.7217,0.181598,-424.228656,-424.219386,-424.218441,-424.262535,35.14,-1988.4618143621,-2001.3088061191,-2013.163078638,-1846.839308152 -gdb_104434,OCC1(O)CCCC=C1,3.05973,1.19629,1.05393,2.1277,80.39,-0.2358,0.0266,0.2623,1230.6127,0.183115,-424.240155,-424.231076,-424.230132,-424.273493,35.369,-1995.6775403531,-2008.644386329,-2020.499286357,-1853.715551774 -gdb_104435,OCC1(O)COCC=C1,3.21666,1.21398,1.08101,1.9485,73.02,-0.2492,0.0066,0.2557,1169.9415,0.159413,-460.158483,-460.149815,-460.148871,-460.191489,33.473,-1808.0943924561,-1819.541411634,-1830.210319652,-1679.039008989 -gdb_104436,CC1(CCCCC1)CO,2.78161,1.13612,1.02328,1.2733,88.01,-0.2623,0.0731,0.3354,1328.3132,0.230401,-389.51585,-389.506227,-389.505283,-389.549461,38.167,-2304.6692470431,-2320.8495666081,-2335.076450656,-2136.392668549 -gdb_104437,CC1(CO)CCCCO1,2.81206,1.217,1.09114,2.5221,81.08,-0.2513,0.0751,0.3263,1244.5056,0.206826,-425.44262,-425.433454,-425.43251,-425.475843,36.339,-2122.383530124,-2137.072888305,-2150.113780343,-1966.978416238 -gdb_104438,CC1(CO)CCCOC1,2.85971,1.17622,1.06144,2.5407,81.21,-0.2402,0.0701,0.3103,1260.8525,0.206502,-425.434666,-425.425265,-425.424321,-425.468178,36.547,-2117.3923235381,-2131.9342171041,-2144.975109142,-1962.1685597531 -gdb_104439,CC1(CCOCC1)CO,2.91101,1.13818,1.03791,2.0078,81.11,-0.2416,0.0704,0.312,1274.6133,0.206596,-425.433141,-425.423787,-425.422843,-425.466585,36.521,-2116.435372313,-2131.006758802,-2144.04765084,-1961.168937916 -gdb_104440,CC1(CO)CCOCO1,2.94162,1.21988,1.1078,1.7809,73.85,-0.2591,0.0752,0.3344,1192.8421,0.183193,-461.365169,-461.356306,-461.355362,-461.398214,34.574,-1937.4490977161,-1950.5508581271,-1962.4057581551,-1795.047225328 -gdb_104441,CC1(CO)COCCO1,2.93416,1.23892,1.11818,1.6377,74.26,-0.2417,0.0736,0.3153,1185.5332,0.182805,-461.357879,-461.348905,-461.347961,-461.391067,34.778,-1932.8745571061,-1945.906664018,-1957.761564046,-1790.5624185051 -gdb_104442,CC1(COCOC1)CO,2.97543,1.18705,1.08216,1.3375,73.52,-0.2589,0.0614,0.3203,1206.4574,0.18307,-461.358303,-461.349266,-461.348322,-461.391635,34.653,-1933.1406209221,-1946.133194767,-1957.988094795,-1790.918843617 -gdb_104443,CC1(OCCCO1)CO,2.3787,1.38049,1.30805,3.3194,74.18,-0.2544,0.0772,0.3316,1134.4374,0.182452,-461.366852,-461.357819,-461.356875,-461.400095,35.017,-1938.5051953631,-1951.500279244,-1963.355179272,-1796.227569757 -gdb_104444,CCC1(CCCCC1)C,2.73933,1.11096,1.00598,0.0584,95.09,-0.2822,0.0756,0.3578,1398.3151,0.253992,-353.592034,-353.582238,-353.581294,-353.625859,39.363,-2488.8086255481,-2506.6581190531,-2522.070995111,-2307.55139588 -gdb_104445,CCC1(C)CCCCO1,2.81021,1.18282,1.07035,1.1868,88.48,-0.2399,0.0779,0.3178,1314.4691,0.229754,-389.51671,-389.507096,-389.506151,-389.550395,38.056,-2305.2089047831,-2321.3948719291,-2335.621128468,-2136.9787619551 -gdb_104446,CCC1(C)CCCOC1,2.81758,1.14703,1.04101,1.2862,88.22,-0.241,0.0769,0.3178,1331.4563,0.230065,-389.510856,-389.501255,-389.50031,-389.544668,37.777,-2301.5354670971,-2317.7295918601,-2331.955848399,-2133.3850179121 -gdb_104447,CCC1(CCOCC1)C,2.86531,1.11337,1.02028,1.3284,88.14,-0.2417,0.0749,0.3167,1344.0535,0.230219,-389.509403,-389.499888,-389.498944,-389.543028,37.702,-2300.6236965201,-2316.8717870571,-2331.098671105,-2132.3559031521 -gdb_104448,CCC1(C)CCOCO1,2.93825,1.18729,1.08747,1.7964,81.14,-0.2573,0.0766,0.3339,1261.3163,0.206175,-425.439857,-425.430568,-425.429624,-425.473323,36.248,-2120.6497227571,-2135.2618973311,-2148.302789369,-1965.3970935581 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-gdb_104465,C1C(COCO1)(CO)O,3.18665,1.22648,1.09925,1.5718,66.47,-0.2578,0.071,0.3288,1149.0133,0.159971,-497.292123,-497.283599,-497.282654,-497.32494,32.952,-1755.2788424531,-1766.815595418,-1777.483875927,-1625.8488361131 -gdb_104466,CC1C(C)C1(CO)C=O,2.13753,1.26747,1.11014,3.4417,80.7,-0.2531,-0.0245,0.2286,1251.8462,0.180367,-424.230017,-424.219726,-424.218781,-424.265148,37.376,-1989.315854111,-2001.5221591791,-2013.376431698,-1848.4789891691 -gdb_104467,CC1C(O)C1(CO)C=O,1.73218,1.56879,1.14833,3.5455,72.75,-0.248,-0.0235,0.2245,1180.4737,0.156416,-460.15234,-460.142197,-460.141252,-460.18732,36.375,-1804.2396046691,-1814.7610480721,-1825.4293285811,-1676.4229239681 -gdb_104468,CC1N(C)C1(CO)C=O,2.2345,1.28371,1.13227,3.2516,77,-0.2353,-0.0325,0.2028,1216.0585,0.168302,-440.259636,-440.249455,-440.248511,-440.294666,36.719,-1859.297871838,-1870.6840226431,-1881.945926666,-1724.775002454 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-gdb_104553,COC1(CC(=O)C1)C#C,2.57709,1.2539,1.01178,2.8518,75.21,-0.2465,-0.0272,0.2194,1208.2628,0.131632,-421.784564,-421.775249,-421.774305,-421.819198,34.234,-1710.475327362,-1719.739870238,-1729.2227862461,-1596.068513991 -gdb_104554,COC1(CC(=O)C1)C#N,2.65274,1.23947,1.0104,2.4432,70.34,-0.2648,-0.0435,0.2213,1187.427,0.121163,-437.890021,-437.880979,-437.880035,-437.925163,32.299,-1628.0463726311,-1636.5930452111,-1645.482965214,-1520.3357077991 -gdb_104555,NCC1(CC(=N)O1)C#N,2.49042,1.32793,1.05374,4.3005,71.63,-0.2619,-0.0023,0.2596,1162.6371,0.124192,-434.065835,-434.057102,-434.056158,-434.099481,31.922,-1577.496130118,-1586.23607547,-1595.125995473,-1468.4865216561 -gdb_104556,[NH3+]CC1(CC(=O)[N-]1)C#N,2.56174,1.26451,1.01592,4.2724,70.39,-0.2642,0.0081,0.2723,1180.5791,0.124503,-434.091177,-434.082348,-434.081404,-434.124999,32.217,-1593.3984631961,-1602.0781676841,-1610.9680876871,-1484.4992963181 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-gdb_104561,C1C(=O)CC1(CO)C#N,2.57845,1.21694,0.98623,1.5704,69.99,-0.2666,-0.0435,0.2231,1195.4748,0.122349,-437.900658,-437.891807,-437.890863,-437.934782,32.17,-1634.7211858641,-1643.387712663,-1652.2776326661,-1526.37171687 -gdb_104562,OCC1(CC(=O)N1)C#C,2.41711,1.28863,1.01701,1.9021,71.84,-0.2595,0.011,0.2704,1183.8432,0.12209,-437.861896,-437.852868,-437.851923,-437.895827,33.445,-1610.3976820061,-1618.9531397121,-1627.842432206,-1501.927103775 -gdb_104563,OCC1(CC(=O)O1)C#C,2.45409,1.34111,1.0516,2.9121,67.94,-0.2782,-0.0022,0.276,1141.6169,0.11013,-457.74587,-457.737226,-457.736282,-457.779435,31.815,-1549.8612612671,-1557.7691296851,-1566.0660536831,-1447.898578875 -gdb_104564,OCC1(CC(=O)O1)C#N,2.50059,1.33622,1.05584,3.6327,62.87,-0.3023,-0.0217,0.2806,1118.5452,0.099644,-473.848164,-473.839844,-473.8389,-473.88157,29.862,-1465.4474955691,-1472.6694966501,-1480.3734246431,-1369.7624132131 -gdb_104565,CCC1(CC(=N)O1)C=O,2.7193,1.22343,1.0103,0.9305,74.42,-0.2625,-0.0467,0.2158,1224.2883,0.145291,-439.100404,-439.091191,-439.090247,-439.134794,33.371,-1759.7209786641,-1769.937452693,-1780.013364706,-1638.1674652921 -gdb_104566,CCC1(CC(=O)C1)C=O,2.13731,1.31351,0.9696,3.4124,76.57,-0.2491,-0.0343,0.2148,1268.4138,0.155889,-423.047797,-423.038234,-423.03729,-423.083266,34.505,-1875.3137840451,-1886.1998101771,-1896.868718195,-1748.059978917 -gdb_104567,CCC1(CC(=O)N1)C=O,2.7723,1.16729,0.97497,1.7192,73.81,-0.2571,-0.0417,0.2155,1244.9743,0.145429,-439.12228,-439.112946,-439.112002,-439.156812,33.83,-1773.4483655481,-1783.5889109881,-1793.6648230011,-1651.9839584541 -gdb_104568,CCC1(CC(=O)O1)C=O,2.73262,1.22412,1.01042,2.1607,69.35,-0.2733,-0.0521,0.2212,1201.607,0.133292,-459.004692,-458.995668,-458.994723,-459.038901,32.343,-1711.9317757511,-1721.3782962371,-1730.8605847361,-1597.0022473831 -gdb_104569,COC1(CC(=O)C1)C=O,2.28712,1.34416,1.03622,3.0559,70.09,-0.2536,-0.0446,0.209,1184.9168,0.13168,-458.963654,-458.954381,-458.953437,-458.998625,33.071,-1686.1800614091,-1695.4703321541,-1704.9532481621,-1571.728694899 -gdb_104570,OCC1(CC(=N)O1)C=O,3.12606,1.16957,1.00733,0.9698,67.43,-0.2665,-0.0609,0.2056,1178.9018,0.122485,-475.023038,-475.014392,-475.013447,-475.056774,31.451,-1574.839884521,-1583.6344231561,-1592.52371565,-1465.9909183631 -gdb_104571,C1C(=O)CC1(CO)C=O,3.01684,1.13029,0.97525,1.8944,70.35,-0.2612,-0.0464,0.2148,1211.7563,0.133265,-458.975325,-458.966468,-458.965524,-459.00931,32.524,-1693.5037189481,-1703.0550334371,-1712.5379494451,-1578.4336285641 -gdb_104572,OCC1(CC(=O)N1)C=O,3.06378,1.1484,0.99259,1.6878,66.88,-0.2602,-0.0541,0.2061,1186.3663,0.12271,-475.046266,-475.03753,-475.036585,-475.080132,31.824,-1589.4156635731,-1598.1537263981,-1607.0430188921,-1480.648273585 -gdb_104573,OCC1(CC(=O)O1)C=O,2.21493,1.4325,1.04257,2.3895,61.79,-0.2698,-0.0551,0.2147,1133.0699,0.110046,-494.924106,-494.915398,-494.914454,-494.958482,30.766,-1525.0301026281,-1532.897182961,-1541.194106959,-1423.3203063631 -gdb_104574,CC(=N)OC1(CO)CC1,2.28035,1.24184,1.05293,2.606,76.14,-0.2505,0.0235,0.274,1269.652,0.168603,-440.274584,-440.264527,-440.263583,-440.309998,36.54,-1868.67787637,-1880.141838291,-1891.403742314,-1734.395970442 -gdb_104575,CC(=O)CC1(CC1)CO,2.30334,1.25415,1.00297,3.5041,78.9,-0.247,-0.0212,0.2258,1297.8267,0.180103,-424.234974,-424.224925,-424.223981,-424.270517,36.865,-1992.4264162241,-2004.78457847,-2016.639478498,-1851.84808499 -gdb_104576,CC(=O)CC1(CO)CN1,2.28919,1.36331,1.07837,2.6994,75.32,-0.2434,-0.0158,0.2276,1210.2492,0.169338,-440.277097,-440.267261,-440.266317,-440.312348,35.885,-1870.2548064871,-1881.8574478971,-1893.11935192,-1735.870616592 -gdb_104577,CC(=O)CC1(CO)CO1,2.11736,1.46497,1.00446,2.9374,71.82,-0.2544,-0.0317,0.2227,1219.7289,0.156816,-460.15939,-460.149838,-460.148894,-460.194218,34.825,-1808.6635431191,-1819.5558443411,-1830.224752359,-1680.7514810501 -gdb_104578,CC(=O)NC1(CC1)CO,2.28323,1.20809,1.00819,2.3358,76,-0.236,0.033,0.269,1298.0355,0.168711,-440.301157,-440.290725,-440.289781,-440.337837,36.972,-1885.352673027,-1896.5813190731,-1907.843223096,-1751.865193493 -gdb_104579,CC(=O)OC1(CC1)CO,2.30842,1.24907,1.05133,2.0057,71.83,-0.2611,0.0071,0.2682,1249.9839,0.156097,-460.179644,-460.169571,-460.168627,-460.215545,35.709,-1821.3731104051,-1831.938479438,-1842.607387456,-1694.1343654931 -gdb_104580,CCC1(CC1)CC(=O)C,2.06308,1.32982,0.95621,2.5431,85.7,-0.2373,-0.0113,0.226,1348.821,0.203305,-388.307483,-388.296929,-388.295985,-388.343905,38.649,-2174.2596991541,-2188.0787023521,-2201.11959439,-2021.1180102311 -gdb_104581,CCC1(CC(C)=O)CN1,2.43022,1.15429,0.94487,2.4134,82.55,-0.2314,-0.0072,0.2242,1365.6547,0.192351,-404.349868,-404.339585,-404.338641,-404.385883,37.617,-2052.2524967751,-2065.3523746591,-2077.800270692,-1905.232785656 -gdb_104582,CCC1(CC(C)=O)CO1,2.06421,1.39243,0.97294,2.2946,78.71,-0.2425,-0.0147,0.2278,1295.6973,0.179403,-424.234854,-424.224587,-424.223643,-424.27101,36.947,-1992.3511151441,-2004.5724804281,-2016.427380456,-1852.1574469271 -gdb_104583,CCC1(CC1)CC(=O)N,2.13315,1.28774,0.98487,3.482,81.86,-0.2388,0.0293,0.2681,1311.7533,0.193335,-404.379721,-404.369504,-404.368559,-404.415515,38.095,-2070.9855229521,-2084.1268164301,-2096.574084954,-1923.8271323441 -gdb_104584,CCC1(CC(N)=O)CN1,2.09845,1.36657,0.98198,3.5877,78.64,-0.2345,0.0338,0.2684,1281.7917,0.182664,-420.426593,-420.416695,-420.415751,-420.462324,36.643,-1951.7939534561,-1964.2462420521,-1976.1011420801,-1810.9734037481 -gdb_104585,CCC1(CC(N)=O)CO1,2.15017,1.33214,0.97425,2.9625,74.82,-0.2409,0.0283,0.2692,1277.0929,0.169545,-440.309346,-440.299433,-440.298489,-440.345369,36.177,-1890.4913442281,-1902.0456674451,-1913.3075714681,-1756.5915912811 -gdb_104586,CCC1(CC([O-])=O)C[NH2+]1,2.6736,1.08419,0.95633,5.8369,74.91,-0.2504,0.0232,0.2736,1323.9938,0.170577,-440.306305,-440.296905,-440.29596,-440.341436,34.601,-1888.5830893591,-1900.459324693,-1911.720601207,-1754.123598384 -gdb_104587,CCC1(CC1)NC(=O)C,2.23346,1.18601,0.99686,3.2307,82.98,-0.2372,0.0343,0.2715,1356.5934,0.192148,-404.379622,-404.369017,-404.368073,-404.416111,38.319,-2070.923399561,-2083.821219547,-2096.26911558,-1924.2011277081 -gdb_104588,CCC1(CC1)NC(=O)N,2.25318,1.21083,1.01439,3.2655,79.06,-0.241,0.0572,0.2982,1309.8763,0.182081,-420.441597,-420.431547,-420.430603,-420.4768,37.621,-1961.2090984921,-1973.5660057201,-1985.4209057481,-1820.0572240321 -gdb_104589,CCC1(CC1)OC(C)=N,2.21441,1.24955,1.052,1.2076,83.31,-0.2542,0.0324,0.2866,1316.3296,0.191853,-404.353529,-404.343195,-404.342251,-404.389193,37.923,-2054.549807224,-2067.617682149,-2080.065578182,-1907.309840446 -gdb_104590,CCC1(CC1)OC(=O)C,2.23823,1.26076,1.05298,1.6336,78.92,-0.2601,0.0163,0.2764,1294.6378,0.179417,-424.259104,-424.248771,-424.247827,-424.295226,37.062,-2007.5682083941,-2019.748158084,-2031.603058112,-1867.3532048711 -gdb_104591,CCC1(CC1)OC(=O)N,2.27266,1.27491,1.06535,2.1998,75.22,-0.2598,0.0564,0.3162,1255.0401,0.169259,-440.323709,-440.313799,-440.312855,-440.358752,36.637,-1899.5042559951,-1911.0604617391,-1922.3223657621,-1764.989544228 -gdb_104592,C[NH2+]C1(CC([O-])=O)CC1,2.39286,1.23045,0.97668,6.2247,75.33,-0.2426,0.0329,0.2755,1278.2093,0.170613,-440.303231,-440.293924,-440.29298,-440.337692,34.685,-1886.654126693,-1898.5887203641,-1909.8506243871,-1751.7742046881 -gdb_104593,CC(=O)CC1(CC1)OC,2.3135,1.29201,0.96604,3.2077,79.24,-0.2335,-0.007,0.2265,1297.9227,0.179107,-424.223041,-424.212717,-424.211773,-424.25907,37.167,-1984.9383513271,-1997.1239485981,-2008.978848626,-1844.664989467 -gdb_104594,COC1(CC1)CC(=O)N,2.45774,1.20971,0.98258,3.7928,75.49,-0.233,0.0398,0.2728,1278.9815,0.16941,-440.298165,-440.288305,-440.287361,-440.333489,36.33,-1883.475166099,-1895.062747293,-1906.324651316,-1749.1367843611 -gdb_104595,C1CC1(CC(=O)N)CO,2.29466,1.30627,1.01623,4.7459,75.42,-0.2392,0.0191,0.2582,1247.1648,0.170196,-440.307268,-440.297529,-440.296585,-440.342408,36.209,-1889.1873805261,-1900.850890309,-1912.112794332,-1754.733537132 -gdb_104596,NC(=O)CC1(CO)CN1,2.17136,1.47222,1.04644,2.2176,71.33,-0.2445,0.0223,0.2668,1180.9762,0.160052,-456.349601,-456.340284,-456.33934,-456.384334,34.634,-1767.1475476791,-1778.1866860071,-1788.855594025,-1638.8156820891 -gdb_104597,NC(=O)CC1(CO)CO1,2.1842,1.46724,1.01415,3.7615,68.17,-0.2511,0.0092,0.2603,1183.3035,0.146929,-476.233117,-476.223864,-476.22292,-476.267851,34.095,-1706.323727818,-1716.514473978,-1726.590385991,-1584.7300538701 -gdb_104598,C1CC1(CO)NC(=O)N,2.27582,1.23389,1.0285,3.1328,71.89,-0.2425,0.0509,0.2934,1252.3175,0.158616,-456.363454,-456.353473,-456.352529,-456.398818,36.453,-1775.840429856,-1786.4629022081,-1797.131810226,-1647.904522445 -gdb_104599,C1CC1(CO)OC(=O)N,2.32896,1.27425,1.06748,3.0432,68.12,-0.2578,0.048,0.3058,1206.8187,0.146004,-476.24462,-476.234993,-476.234048,-476.279438,35.235,-1713.541963845,-1723.498021639,-1733.573306143,-1592.001000653 -gdb_104600,[NH3+]CC1(CC([O-])=O)CC1,2.2147,1.36891,0.97737,6.1957,75.08,-0.2417,0.0299,0.2716,1248.5398,0.172062,-440.307777,-440.298777,-440.297832,-440.341627,34.292,-1889.5067826071,-1901.6340215411,-1912.8952980551,-1754.2434526031 -gdb_104601,[NH3+]CC1(CC([O-])=O)CN1,2.71843,1.14014,0.91387,11.912,76.56,-0.1888,-0.0173,0.1715,1296.943,0.157728,-456.255467,-456.246192,-456.245248,-456.290019,34.371,-1708.0776154731,-1719.1431091791,-1729.8120171971,-1579.632170754 -gdb_104602,[NH3+]CC1(CC([O-])=O)CO1,2.79672,1.18071,0.94837,10.4299,72.1,-0.1935,0.0052,0.1988,1245.302,0.144964,-476.155268,-476.14642,-476.145475,-476.189205,33.045,-1657.4727796771,-1667.9176669821,-1677.9929514861,-1535.3789810561 -gdb_104603,CC(C)CC1(CC1)CO,2.17701,1.04434,0.89941,1.296,89.14,-0.2588,0.075,0.3338,1497.103,0.227165,-389.47933,-389.468375,-389.46743,-389.51557,40.994,-2281.7526183631,-2297.0970959401,-2311.323352479,-2115.1257610301 -gdb_104604,CC(C)CC1(CO)CN1,2.73867,0.92629,0.88357,2.8004,85.16,-0.2441,0.0666,0.3108,1502.292,0.216778,-405.528908,-405.518546,-405.517602,-405.564088,39.335,-2164.2590882211,-2179.0864983821,-2192.720386425,-2003.3444453151 -gdb_104605,CC(C)CC1(CO)CO1,2.79102,0.93224,0.89009,1.8053,81.58,-0.2612,0.0781,0.3393,1480.785,0.203609,-425.412043,-425.401576,-425.400632,-425.447802,38.915,-2103.1961874311,-2117.0691564031,-2130.110048441,-1949.3824363691 -gdb_104606,CC(C)OC1(CC1)CO,2.13169,1.24954,1.00577,1.6284,82.3,-0.2395,0.0774,0.3169,1342.6778,0.202639,-425.404551,-425.393859,-425.392914,-425.4407,39.697,-2098.4948900031,-2112.2266694501,-2125.266933979,-1944.925867451 -gdb_104607,CC(O)CC1(CO)CC1,2.22603,1.2033,0.8905,3.2175,81.88,-0.2459,0.0608,0.3067,1400.1217,0.204709,-425.412966,-425.402784,-425.401839,-425.448281,38.781,-2103.7753782381,-2117.827187275,-2130.867451804,-1949.68301318 -gdb_104608,CC(O)CC1(CO)CN1,2.79069,0.99532,0.82069,3.9315,78.37,-0.238,0.058,0.296,1469.4479,0.192947,-441.45497,-441.444733,-441.443789,-441.490358,38.344,-1981.5290949301,-1994.6572107191,-2007.105106752,-1833.8599119961 -gdb_104609,CC(O)CC1(CO)CO1,2.83971,1.00948,0.83693,3.1379,74.69,-0.2526,0.0622,0.3148,1436.9417,0.180186,-461.338731,-461.328554,-461.327609,-461.374162,37.707,-1920.8590147741,-1933.1362283591,-1944.990500878,-1779.95437886 -gdb_104610,CCC1(CC1)CC(C)C,2.07613,1.08795,0.93668,0.1819,95.75,-0.2592,0.0777,0.337,1505.3437,0.250519,-353.55693,-353.545777,-353.544833,-353.592796,42.366,-2466.7805496121,-2483.7785134041,-2499.191389462,-2286.8040658131 -gdb_104611,CCC1(CC(C)C)CO1,2.68619,0.9343,0.87831,1.6772,88.88,-0.2581,0.0822,0.3402,1545.0065,0.226618,-389.487014,-389.476099,-389.475155,-389.523088,40.649,-2286.5743975191,-2301.9439754561,-2316.170859504,-2119.843373692 -gdb_104612,CCC1(CC(C)O)CC1,2.12409,1.10506,0.92633,1.2343,88.66,-0.2538,0.0666,0.3204,1466.3041,0.226811,-389.48656,-389.475552,-389.474608,-389.522741,41.219,-2286.2895084331,-2301.6007280331,-2315.827612081,-2119.6256280691 -gdb_104613,CCC1(CC(C)O)CO1,2.87276,0.966,0.86649,3.1046,81.96,-0.2493,0.0797,0.3289,1487.9118,0.203577,-425.417226,-425.406809,-425.405865,-425.452827,38.897,-2106.4485665781,-2120.3529110001,-2133.3938030381,-1952.5356690941 -gdb_104614,CCC1(CC1)OC(C)C,2.0999,1.26721,0.90741,1.0446,89.43,-0.2409,0.0795,0.3204,1437.7661,0.225884,-389.484275,-389.473265,-389.472321,-389.520505,41.178,-2284.8556503681,-2300.1656149501,-2314.392498998,-2118.2225179451 -gdb_104615,CC(C)CC1(CC1)OC,2.26554,1.07774,0.96339,1.0099,89.05,-0.2451,0.0785,0.3236,1445.6209,0.226289,-389.472313,-389.461317,-389.460373,-389.508237,40.934,-2277.34938771,-2292.6681374181,-2306.895021466,-2110.5242375331 -gdb_104616,COC1(CC(C)O)CC1,2.34035,1.12201,0.90511,1.4812,82.41,-0.2434,0.0726,0.316,1423.5658,0.202705,-425.402872,-425.392107,-425.391163,-425.438808,39.716,-2097.4413023921,-2111.1272736821,-2124.16816572,-1943.7386204231 -gdb_104617,CC1CC(CN)(N1)C#N,2.45598,1.25516,0.98748,4.4397,79.67,-0.2383,0.0224,0.2607,1273.0709,0.171222,-399.31654,-399.306863,-399.305919,-399.350992,35.926,-1870.806386898,-1882.5088022391,-1893.770706262,-1735.8166508181 -gdb_104618,CC1CC(CN)(O1)C#N,2.39309,1.3022,1.01434,5.3339,76.41,-0.2481,0.0162,0.2643,1246.4768,0.158464,-419.200152,-419.19054,-419.189596,-419.234869,34.959,-1810.042807901,-1820.8974585831,-1831.566366601,-1681.9569258391 -gdb_104619,CC1CC(CO)(C1)C#C,2.51785,1.14089,0.93343,1.5094,85.13,-0.253,0.0436,0.2965,1355.9254,0.18046,-387.048123,-387.038192,-387.037248,-387.082908,37.489,-2011.851584828,-2024.2844206451,-2036.139320673,-1871.053625444 -gdb_104620,CC1CC(CO)(C1)C#N,2.53709,1.14382,0.93831,3.3378,79.67,-0.2766,0.0265,0.3031,1331.3228,0.170153,-403.156298,-403.146664,-403.14572,-403.191024,35.475,-1931.1281995591,-1942.8582252961,-1954.120129319,-1796.6705911111 -gdb_104621,CC1CC(CO)(N1)C#N,2.4848,1.27826,1.00451,4.0645,76.17,-0.2423,0.0186,0.2608,1237.9462,0.158823,-419.196585,-419.187155,-419.186211,-419.230857,34.808,-1807.8044832981,-1818.7733406181,-1829.4422486361,-1679.4393597311 -gdb_104622,CC1CC(CO)(O1)C#C,2.36585,1.3251,1.02126,2.7074,78.06,-0.254,0.0245,0.2785,1238.184,0.15652,-422.97394,-422.964294,-422.96335,-423.00876,35.776,-1828.9678518321,-1839.8017947171,-1850.470702735,-1701.3067933631 -gdb_104623,CC1CC(CO)(O1)C#N,2.38971,1.31893,1.02195,5.3068,72.72,-0.2755,0.0057,0.2812,1217.9471,0.146151,-439.080064,-439.070743,-439.069799,-439.114603,33.811,-1746.9574456041,-1757.1061486611,-1767.182060674,-1625.497431073 -gdb_104624,CCC1(CC(C)C1)C#C,2.39496,1.15489,0.93205,0.6042,92.15,-0.2522,0.0567,0.3089,1406.8162,0.20349,-351.125064,-351.114768,-351.113824,-351.160018,39.131,-2196.4659876461,-2210.4475156751,-2223.488407713,-2042.659139183 -gdb_104625,CCC1(CC(C)C1)C#N,2.44891,1.1504,0.93711,3.9839,86.69,-0.2965,0.0389,0.3354,1381.6584,0.193354,-367.234553,-367.22461,-367.223666,-367.269377,36.976,-2116.5671492031,-2129.8810076561,-2142.328903689,-1969.0560985371 -gdb_104626,CCC1(CC(C)N1)C#N,2.39918,1.26357,0.98655,4.9596,83.09,-0.241,0.0278,0.2688,1298.9096,0.181844,-383.27361,-383.263774,-383.26283,-383.308223,36.478,-1992.4715968721,-2004.9634185351,-2016.818318563,-1851.2055157741 -gdb_104627,CCC1(CC(C)O1)C#C,2.3567,1.27939,0.99778,1.5866,85.16,-0.2497,0.0327,0.2824,1306.8352,0.179451,-387.052699,-387.042622,-387.041678,-387.087784,37.541,-2014.7230660121,-2027.0642855151,-2038.919185543,-1874.1133593281 -gdb_104628,CCC1(CC(C)O1)C#N,2.39384,1.27493,1.00155,4.2582,79.79,-0.2727,0.0139,0.2867,1283.5266,0.169182,-403.159921,-403.150178,-403.149234,-403.194773,35.509,-1933.4016646661,-1945.0632919221,-1956.325195945,-1799.0231223521 -gdb_104629,CCC1(CC(O)C1)C#C,2.36657,1.2798,0.99019,1.4414,84.88,-0.2497,0.0517,0.3014,1281.035,0.180097,-387.048318,-387.038383,-387.037439,-387.082728,37.817,-2011.973949083,-2024.4042748641,-2036.259174892,-1870.940673824 -gdb_104630,CCC1(CC(O)C1)C#N,2.38339,1.28455,0.99608,4.0897,79.42,-0.2749,0.0332,0.3082,1253.9598,0.169984,-403.157586,-403.148033,-403.147088,-403.191809,35.633,-1931.936431151,-1943.7172851171,-1954.978561631,-1797.163185676 -gdb_104631,CCC1(CN(C1)C)C#N,2.50281,1.18255,0.95913,4.4945,84.16,-0.2288,0.0355,0.2644,1339.0999,0.181615,-383.266252,-383.256428,-383.255484,-383.300995,35.872,-1987.85438565,-2000.3537374211,-2012.208637449,-1846.669880722 -gdb_104632,CN1CC(C1)(CO)C#N,2.60496,1.17411,0.96068,3.6376,77.17,-0.2322,0.0234,0.2556,1289.0028,0.15846,-419.187702,-419.178208,-419.177263,-419.222268,34.346,-1802.230320851,-1813.159017595,-1823.827298104,-1674.04968493 -gdb_104633,CNC1(CC(C)C1)C#N,2.50585,1.17845,0.95749,4.4617,83.44,-0.2368,0.0297,0.2665,1340.0114,0.181932,-383.268813,-383.258996,-383.258051,-383.303439,36.41,-1989.4614361991,-2001.9651805331,-2013.819453052,-1848.2035127181 -gdb_104634,CNC1(CC(O)C1)C#N,2.49037,1.33529,1.03729,4.5208,76.35,-0.2343,0.0295,0.2639,1197.5436,0.158768,-419.192421,-419.183087,-419.182143,-419.226287,34.855,-1805.1915358221,-1816.220634006,-1826.889542024,-1676.571643601 -gdb_104635,CNC1(CN(C1)C)C#N,2.57619,1.20703,0.97829,4.9187,81.05,-0.2304,0.0265,0.2569,1299.9221,0.170201,-399.300174,-399.290486,-399.289542,-399.334704,35.29,-1860.536574604,-1872.232087346,-1883.493991369,-1725.595784226 -gdb_104636,COC1(CC(C)C1)C#C,2.50341,1.19922,0.96535,1.0426,85.32,-0.252,0.0372,0.2892,1334.2139,0.179567,-387.0404,-387.030386,-387.029442,-387.075087,37.48,-2007.005332821,-2019.3860853911,-2031.240985419,-1866.145877555 -gdb_104637,COC1(CC(C)C1)C#N,2.55245,1.19606,0.97116,3.4735,80.03,-0.2747,0.0186,0.2933,1308.9529,0.16927,-403.147957,-403.138262,-403.137318,-403.182528,35.47,-1925.8941469901,-1937.585894678,-1948.847798701,-1791.339274647 -gdb_104638,COC1(CC(O)C1)C#C,2.61772,1.33928,1.05381,2.1355,78.08,-0.2526,0.0299,0.2825,1186.7371,0.156537,-422.964284,-422.954864,-422.95392,-422.99809,35.81,-1822.9086249281,-1833.884384847,-1844.553292865,-1694.611272333 -gdb_104639,COC1(CC(O)C1)C#N,2.57141,1.20549,0.97624,2.5711,72.8,-0.2738,0.0148,0.2887,1249.2639,0.145642,-439.071129,-439.061698,-439.060754,-439.105463,34.301,-1741.3506526891,-1751.4303297561,-1761.506241769,-1619.7619988131 -gdb_104640,CN1CC(C1)(C#C)OC,2.57559,1.22357,0.98279,1.4013,82.84,-0.2131,0.0356,0.2487,1296.96,0.167742,-403.070598,-403.060701,-403.059757,-403.105155,36.433,-1877.350678259,-1888.9156691291,-1900.177573152,-1742.78702079 -gdb_104641,CN1CC(C1)(C#N)OC,2.61842,1.22052,0.98759,2.8161,77.64,-0.2293,0.0168,0.246,1272.296,0.157381,-419.177239,-419.167641,-419.166697,-419.211706,34.465,-1795.664694184,-1806.5281299921,-1817.19703801,-1667.421934872 -gdb_104642,OCC1(CC(O)C1)C#C,2.502,1.27821,1.00668,1.7819,77.91,-0.2516,0.0419,0.2935,1221.9955,0.157052,-422.972556,-422.96301,-422.962066,-423.006646,36.175,-1828.0993793761,-1838.9960731611,-1849.664981179,-1699.980239337 -gdb_104643,OCC1(CC(O)C1)C#N,2.48669,1.29102,1.01254,3.2973,72.46,-0.2747,0.0244,0.2991,1195.7254,0.146793,-439.080479,-439.071263,-439.070318,-439.11445,34.116,-1747.2178618391,-1757.4324533411,-1767.507737845,-1625.401422196 -gdb_104644,CC1CC(CO)(C1)C=O,2.92377,1.06148,0.92387,3.2017,79.45,-0.2535,-0.0316,0.2219,1356.5244,0.180865,-424.228839,-424.219131,-424.218187,-424.263689,35.934,-1988.5766485091,-2001.1487913241,-2013.003691352,-1847.5634535381 -gdb_104645,CC1CC(CO)(O1)C=O,2.39116,1.2616,1.00223,2.9172,71.95,-0.2411,-0.0308,0.2103,1252.7274,0.156138,-460.151599,-460.141751,-460.140807,-460.187056,35.041,-1803.7746205001,-1814.4811790581,-1825.1500870761,-1676.257261592 -gdb_104646,CCC1(CC(C)C1)C=O,2.14128,1.23475,0.93518,2.5444,86.41,-0.2445,-0.0189,0.2256,1391.6204,0.203657,-388.302069,-388.291784,-388.29084,-388.337842,37.803,-2170.8623654281,-2184.8501685471,-2197.891060585,-2017.3134231641 -gdb_104647,CCC1(CC(C)O1)C=O,2.55897,1.21888,0.98356,2.8099,79.24,-0.2413,-0.0301,0.2112,1301.9451,0.179354,-424.232586,-424.222459,-424.221515,-424.268194,36.463,-1990.9279247321,-2003.2371412761,-2015.0920413041,-1850.3903815831 -gdb_104648,CCC1(CC(O)C1)C=O,2.15304,1.25169,0.94279,1.4232,79.09,-0.2477,-0.022,0.2256,1329.5951,0.179954,-424.226483,-424.216381,-424.215437,-424.262311,36.714,-1987.098237305,-1999.4231415741,-2011.2780416021,-1846.6987461361 -gdb_104649,CN1CC(C1)(CO)C=O,3.01095,1.09047,0.94504,3.0917,77.04,-0.2274,-0.0404,0.187,1312.1854,0.169341,-440.262443,-440.252962,-440.252018,-440.296813,34.737,-1861.0592896011,-1872.8846967061,-1884.146600729,-1726.122264277 -gdb_104650,CNC1(CN(C1)C)C=O,2.81822,1.13083,0.95079,1.7526,80.92,-0.2143,-0.0298,0.1845,1331.4683,0.180782,-420.371658,-420.36173,-420.360786,-420.406486,36.043,-1917.321746541,-1929.7552098671,-1941.610109895,-1775.934556206 -gdb_104651,COC1(CC(C)C1)C=O,2.30875,1.26707,0.99922,1.6635,79.66,-0.2404,-0.029,0.2113,1301.1483,0.179535,-424.220407,-424.210439,-424.209495,-424.255328,36.34,-1983.2854926211,-1995.694483096,-2007.549383124,-1842.316850789 -gdb_104652,COC1(CC(O)C1)C=O,2.32853,1.27424,0.99969,2.9138,72.16,-0.2469,-0.0343,0.2125,1244.5665,0.156073,-460.14412,-460.134483,-460.133539,-460.178725,35.099,-1799.0814806891,-1809.920443646,-1820.589351664,-1671.0294841131 -gdb_104653,CN1CC(C1)(C=O)OC,2.30586,1.31091,1.01404,1.1125,77.15,-0.2167,-0.0362,0.1805,1266.2236,0.167801,-440.249392,-440.239505,-440.238561,-440.284487,35.246,-1852.869669642,-1864.4403080931,-1875.702212116,-1718.3875883431 -gdb_104654,OCC1(CC(O)C1)C=O,2.97286,1.05655,0.92109,1.9404,72.05,-0.2588,-0.0368,0.2219,1300.5437,0.157465,-460.152902,-460.143564,-460.14262,-460.187228,34.665,-1804.5922647271,-1815.6188528751,-1826.2877608931,-1676.3651931401 -gdb_104655,CC1C(C)C1(CO)CO,2.06847,1.21946,1.11166,2.4299,81.89,-0.2492,0.0596,0.3087,1298.2797,0.204403,-425.410591,-425.399873,-425.398929,-425.445939,39.636,-2102.2850443631,-2116.0005085761,-2129.0414006141,-1948.2133871021 -gdb_104656,CC1C(O)C1(CO)CO,2.1633,1.29084,1.13213,3.75,74.66,-0.247,0.0552,0.3022,1224.5637,0.181125,-461.337071,-461.326818,-461.325874,-461.37187,38.061,-1919.8173498341,-1932.0468727351,-1943.9017727631,-1778.516128232 -gdb_104657,CC1N(C)C1(CO)CO,2.16238,1.27669,1.16524,2.416,78.47,-0.2272,0.0685,0.2957,1237.2507,0.192579,-441.445858,-441.435286,-441.434341,-441.481362,38.658,-1975.811232922,-1988.7291331961,-2001.17640172,-1828.214841032 -gdb_104658,CCC1(CC)C(C)C1C,1.77646,1.2963,1.028,0.0656,96.09,-0.249,0.0763,0.3253,1432.2687,0.250117,-353.560051,-353.548405,-353.547461,-353.596397,43.228,-2468.739005201,-2485.4276070561,-2500.840483114,-2289.0637257221 -gdb_104659,CCC1(CC)C(C)C1O,1.83399,1.31617,1.03646,1.2559,88.78,-0.237,0.0597,0.2967,1374.9723,0.226625,-389.484933,-389.473591,-389.472647,-389.521086,41.886,-2285.2685512901,-2300.3701828841,-2314.597066932,-2118.5871006741 -gdb_104660,CCC1(CC)C(O)C1O,1.88928,1.34768,1.0508,1.9895,81.66,-0.2271,0.0539,0.2809,1315.5614,0.203349,-425.408161,-425.397366,-425.396422,-425.443745,40.198,-2100.7601974931,-2114.4273435131,-2127.468235551,-1946.8366323561 -gdb_104661,CCC1(CO)C(C)C1C,1.80547,1.31049,1.04199,1.1898,89.35,-0.2509,0.0724,0.3233,1374.3311,0.226692,-389.4822,-389.470712,-389.469768,-389.518831,41.918,-2283.553569193,-2298.5635844731,-2312.790468521,-2117.172067879 -gdb_104662,CCC1(CO)C(C)C1O,1.9953,1.2455,1.11232,1.7096,81.95,-0.2438,0.0701,0.3139,1302.2861,0.203301,-425.406021,-425.39496,-425.394016,-425.44181,40.556,-2099.4173282331,-2112.9175568591,-2125.9584488971,-1945.622402441 -gdb_104663,CCC1(CO)C(C)N1C,1.76101,1.43615,1.06602,2.2832,85.6,-0.2208,0.0741,0.2949,1322.5901,0.215371,-405.519705,-405.508635,-405.507691,-405.555537,40.645,-2158.4841228941,-2172.8672566831,-2186.501144726,-1997.978615856 -gdb_104664,CCC1(CO)C(O)C1O,1.85801,1.38533,1.06064,1.1915,74.46,-0.2318,0.0519,0.2837,1260.3312,0.179969,-461.330035,-461.319456,-461.318512,-461.365452,38.903,-1915.4021965101,-1927.427151477,-1939.2820515051,-1774.48877547 -gdb_104665,CCC1(OC)C(C)C1C,1.81559,1.36801,1.07425,1.0727,89.33,-0.2362,0.0765,0.3127,1356.979,0.225762,-389.478124,-389.466611,-389.465667,-389.514384,41.82,-2280.995842509,-2295.990170064,-2310.217054112,-2114.381535356 -gdb_104666,CCC1(OC)C(C)C1O,1.87191,1.38399,1.09608,1.0753,82.22,-0.2375,0.0689,0.3064,1297.6309,0.202417,-425.401801,-425.390692,-425.389748,-425.437568,40.418,-2096.769240253,-2110.239348447,-2123.280240485,-1942.960509263 -gdb_104667,CCC1(OC)C(O)C1O,1.925,1.42466,1.09832,1.1673,74.86,-0.2224,0.0491,0.2716,1241.7476,0.179175,-461.323563,-461.312954,-461.312009,-461.35888,38.767,-1911.3409582621,-1923.3470879591,-1935.201360478,-1770.3647863221 -gdb_104668,COC1(CO)C(C)C1C,2.07404,1.25824,1.16912,1.4569,82.77,-0.2325,0.0684,0.3009,1277.1976,0.202522,-425.399261,-425.387992,-425.387048,-425.435237,40.438,-2095.1753673931,-2108.545074147,-2121.585966185,-1941.497785784 -gdb_104669,COC1(CO)C(C)C1O,2.12538,1.28158,1.15942,2.097,75.08,-0.2275,0.0557,0.2832,1230.8582,0.17915,-461.31991,-461.308982,-461.308038,-461.356155,38.917,-1909.0486678851,-1920.8546222111,-1932.7095222391,-1768.654824297 -gdb_104670,COC1(CO)C(O)C1O,2.1011,1.39544,1.13161,1.3418,67.81,-0.2277,0.046,0.2737,1174.3977,0.156252,-497.242987,-497.232792,-497.231848,-497.277914,36.987,-1724.4455602291,-1734.9337456551,-1745.6026536731,-1596.3395978791 -gdb_104671,OCC1(CO)C(O)C1O,2.21206,1.30594,1.14605,3.1254,67.25,-0.2427,0.0362,0.2789,1167.4677,0.157949,-497.258655,-497.248952,-497.248008,-497.292851,36.39,-1734.2773712411,-1745.074291095,-1755.743199113,-1605.712699812 -gdb_104672,CCC1(CC)C2CC1C2,1.8529,1.72485,1.10962,0.141,92.39,-0.2775,0.087,0.3644,1258.2674,0.229822,-352.304691,-352.295369,-352.294424,-352.338455,37.027,-2308.840926875,-2325.2107541581,-2339.437010697,-2140.9163809301 -gdb_104673,CCC1(CC)C2CC1O2,1.91191,1.69737,1.10947,1.8626,85.03,-0.2333,0.0833,0.3166,1225.0312,0.204715,-388.222279,-388.21286,-388.211916,-388.256556,36.251,-2120.7934223181,-2135.3246482311,-2148.365540269,-1966.3057265901 -gdb_104674,CCC1(CO)C2CC1C2,1.96434,1.68061,1.12398,1.2771,85.72,-0.2613,0.0728,0.3341,1204.9116,0.206316,-388.226609,-388.217445,-388.216501,-388.260455,35.765,-2123.510536288,-2138.2017769961,-2151.242669034,-1968.752384181 -gdb_104675,CCC1(CO)C2CC1O2,2.03255,1.63946,1.11448,1.5765,77.82,-0.2373,0.0669,0.3042,1175.2673,0.181546,-424.1453,-424.136172,-424.135228,-424.179222,34.896,-1936.1551741581,-1949.091272193,-1960.946172221,-1794.559650835 -gdb_104676,CCC1(OC)C2CC1C2,2.1648,1.66049,1.16872,1.0373,85.66,-0.2479,0.0876,0.3355,1182.1538,0.205575,-388.229881,-388.220681,-388.219737,-388.263785,35.59,-2125.563745736,-2140.23239612,-2153.273288158,-1970.841989151 -gdb_104677,CCC1(OC)C2CC1O2,2.14567,1.74149,1.15679,1.2319,78.76,-0.2345,0.0796,0.314,1146.8673,0.180752,-424.139287,-424.130139,-424.129195,-424.173423,34.704,-1932.3819625411,-1945.305510396,-1957.160410424,-1790.920726144 -gdb_104678,COC1(CO)C2CC1C2,2.2864,1.64258,1.18371,2.2444,78.37,-0.2492,0.0805,0.3297,1125.8937,0.182618,-424.153226,-424.144479,-424.143535,-424.186614,33.885,-1941.1288104921,-1954.303989456,-1966.158889484,-1799.198197363 -gdb_104679,COC1(CO)C2CC1N2,2.06443,1.81299,1.14579,2.0128,74.83,-0.2207,0.0552,0.2759,1118.6495,0.170877,-440.183,-440.174079,-440.173135,-440.216966,33.609,-1811.2080921141,-1823.3849042591,-1834.646808282,-1676.017553154 -gdb_104680,COC1(CO)C2CC1O2,2.29083,1.65876,1.18089,3.1906,71.11,-0.2402,0.0637,0.304,1093.4031,0.157514,-460.067431,-460.058597,-460.057653,-460.101196,33.105,-1750.9584429881,-1762.301295672,-1772.97020369,-1622.379338852 -gdb_104681,OCC1(CO)C2CC1C2,2.08538,1.64406,1.14213,1.1174,78.97,-0.2537,0.0743,0.328,1150.8364,0.182964,-424.148971,-424.139999,-424.139055,-424.182739,34.481,-1938.4587596971,-1951.492749136,-1963.347649164,-1796.766599988 -gdb_104682,OCC1(CO)C2CC1O2,2.72359,1.39376,1.09442,1.9686,70.71,-0.2399,0.0508,0.2907,1133.4492,0.158779,-460.067638,-460.05908,-460.058135,-460.101084,32.958,-1751.0883373511,-1762.604382519,-1773.272663028,-1622.3090578441 -gdb_104683,OCC1(CO)C2CN1C2,2.50026,1.59061,1.22216,3.5045,74.81,-0.2429,0.054,0.2969,1079.8958,0.172673,-440.177578,-440.169379,-440.168434,-440.210472,32.337,-1807.8057383161,-1820.435611959,-1831.696888473,-1671.942509708 -gdb_104684,CCC1(CC)C2CCC12,2.20478,1.3589,1.04115,0.1649,92.38,-0.2452,0.0824,0.3277,1324.7919,0.228943,-352.334984,-352.325115,-352.324171,-352.369809,38.068,-2327.8500570121,-2343.8766368721,-2358.10352092,-2160.591298116 -gdb_104685,CCC1(CC)C2COC12,2.29596,1.36323,1.0431,1.6272,85.14,-0.2283,0.0777,0.306,1279.8512,0.205002,-388.250936,-388.24133,-388.240386,-388.285427,36.463,-2138.7759477311,-2153.1898294611,-2166.230721499,-1984.4225389291 -gdb_104686,CCC1(CO)C2CCC12,2.2031,1.39844,1.05877,1.3116,85.52,-0.2475,0.0727,0.3202,1263.4605,0.205578,-388.256784,-388.247161,-388.246217,-388.291084,36.765,-2142.445620363,-2156.8488344401,-2169.889726478,-1987.9723573421 -gdb_104687,CCC1(CO)C2CCN12,2.39919,1.41624,1.14343,2.6209,81.42,-0.2354,0.0789,0.3143,1191.96,0.194793,-404.299745,-404.290625,-404.28968,-404.333331,35.293,-2020.799863168,-2034.629534019,-2047.076802543,-1872.255932688 -gdb_104688,CCC1(CO)C2COC12,2.45519,1.34327,1.08051,1.8712,78.15,-0.2342,0.0681,0.3023,1212.6749,0.181612,-424.171203,-424.16187,-424.160925,-424.205277,35.178,-1952.4095397851,-1965.2169984751,-1977.0712709941,-1810.9093978301 -gdb_104689,CCC1(OC)C2CCC12,2.3084,1.423,1.08656,1.0179,85.56,-0.2386,0.0846,0.3232,1250.1121,0.204707,-388.250638,-388.240956,-388.240012,-388.285013,36.66,-2138.588950049,-2152.955141095,-2165.996033133,-1984.162750203 -gdb_104690,CCC1(OC)C2COC12,2.38858,1.43735,1.08981,2.1876,78.35,-0.2304,0.0764,0.3068,1204.9344,0.180595,-424.165407,-424.155934,-424.154989,-424.199766,35.118,-1948.7724976211,-1961.492105051,-1973.34637757,-1807.451195731 -gdb_104691,COC1(CO)C2CCC12,2.49984,1.41519,1.13018,2.1043,78.14,-0.2483,0.0737,0.322,1176.3428,0.181828,-424.177779,-424.168469,-424.167525,-424.211772,34.949,-1956.536038969,-1969.357930366,-1981.212830394,-1814.9850687851 -gdb_104692,COC1(CO)C2COC12,2.76128,1.41209,1.1426,1.2065,71.03,-0.2322,0.0653,0.2975,1120.5684,0.157738,-460.088896,-460.079802,-460.078857,-460.122773,33.506,-1764.4279236731,-1775.607624017,-1786.275904526,-1635.919100545 -gdb_104693,OCC1(CO)C2CCC12,2.6107,1.34525,1.10602,3.0944,78.55,-0.2392,0.0583,0.2975,1185.6143,0.182963,-424.182878,-424.173839,-424.172895,-424.216472,34.787,-1959.7357073601,-1972.7276536961,-1984.582553724,-1817.934361085 -gdb_104694,OCC1(CO)C2CCN12,2.59256,1.422,1.17284,2.6452,74.36,-0.2429,0.0734,0.3164,1128.1493,0.172136,-440.225686,-440.217135,-440.216191,-440.258756,33.198,-1837.9939412881,-1850.402931763,-1861.664835786,-1702.241154264 -gdb_104695,OCC1(CO)C2COC12,2.6884,1.34032,1.10441,2.4047,70.85,-0.2441,0.0574,0.3015,1147.7983,0.159267,-460.100076,-460.091432,-460.090488,-460.133375,32.921,-1771.4434742931,-1782.905553687,-1793.5744617051,-1642.571950963 -gdb_104696,CCC1(CC(=O)C1)OC,2.51519,1.18315,0.96352,3.1066,79.1,-0.2404,-0.0192,0.2213,1311.5936,0.179182,-424.230568,-424.22063,-424.219685,-424.265501,36.791,-1989.6616115701,-2002.0894273151,-2013.9436998341,-1848.700499846 -gdb_104697,CCC1(CC)CC(=N)O1,2.01086,1.40939,1.02813,2.9833,83.54,-0.2564,0.0314,0.2878,1295.8852,0.192838,-404.367927,-404.357994,-404.35705,-404.402941,37.069,-2063.5846818061,-2076.9041878401,-2089.352083873,-1915.9368341781 -gdb_104698,CCC1(CC(=O)C1)CC,2.35787,1.14254,0.92168,3.0419,85.79,-0.2377,-0.0163,0.2215,1389.7331,0.203297,-388.312085,-388.30192,-388.300976,-388.347646,38.234,-2177.1474955721,-2191.2105997711,-2204.251491809,-2023.4655214001 -gdb_104699,CCC1(CC(=O)N1)CC,2.00073,1.34849,0.9838,4.0257,82.64,-0.2436,0.0383,0.282,1324.2017,0.192674,-404.386141,-404.375946,-404.375002,-404.421787,37.679,-2075.0141307321,-2088.1692294081,-2100.617125441,-1927.7628687921 -gdb_104700,CCC1(CC(=O)O1)CC,1.82044,1.65885,1.02545,4.1934,78.07,-0.2688,0.0139,0.2828,1254.4568,0.180775,-424.272465,-424.262685,-424.261741,-424.307377,36.101,-2015.9523561431,-2028.4793183101,-2040.334218338,-1874.9780667301 -gdb_104701,CCC1(CO)CC(=N)O1,2.36332,1.26101,0.98242,1.6567,76.62,-0.2619,0.024,0.2859,1278.1569,0.169802,-440.291918,-440.282408,-440.281463,-440.326496,35.399,-1879.5551173761,-1891.36232672,-1902.623603234,-1744.7486139241 -gdb_104702,CCC1(CC(=O)C1)CO,2.416,1.16196,0.93894,3.1027,79.08,-0.2384,-0.016,0.2224,1327.802,0.179989,-424.234914,-424.22498,-424.224036,-424.270083,36.879,-1992.3887656841,-2004.8190914651,-2016.6739914931,-1851.575746084 -gdb_104703,CCC1(CO)CC(=O)N1,2.48597,1.18002,0.94993,4.3228,75.86,-0.2439,0.0387,0.2826,1300.5288,0.169283,-440.309656,-440.299743,-440.298799,-440.344987,36.283,-1890.6858720181,-1902.240195235,-1913.502099258,-1756.351882843 -gdb_104704,CCC1(CO)CC(=O)O1,2.1144,1.41396,1.04715,3.7641,71.25,-0.274,0.0101,0.2841,1215.8593,0.157718,-460.197279,-460.187929,-460.186985,-460.231634,34.501,-1832.4392316201,-1843.45828966,-1854.127197678,-1704.230357794 -gdb_104705,COC1(CC(=O)C1)CO,2.56271,1.20074,0.97597,3.3946,72.07,-0.2468,-0.0249,0.2219,1253.2307,0.156164,-460.153532,-460.144001,-460.143056,-460.188116,35.135,-1804.9875953971,-1815.893074308,-1826.5613548171,-1676.922421132 -gdb_104706,OCC1(CO)CC(=N)O1,2.94208,1.13371,0.97617,1.6941,69.25,-0.2608,0.0212,0.282,1239.2749,0.146712,-476.21263,-476.203487,-476.202543,-476.247093,33.775,-1693.4679509351,-1703.727723085,-1713.803635098,-1571.704222048 -gdb_104707,C1C(=O)CC1(CO)CO,2.73744,1.11179,0.98406,4.6447,72.18,-0.2431,-0.0208,0.2223,1256.3937,0.157138,-460.161307,-460.151931,-460.150987,-460.195996,34.959,-1809.8664778721,-1820.869220678,-1831.538128696,-1681.867192052 -gdb_104708,C1C(=O)NC1(CO)CO,2.71813,1.15852,1.03136,2.8062,68.49,-0.2526,0.0162,0.2688,1208.7674,0.147329,-476.235359,-476.226428,-476.225483,-476.269091,33.659,-1707.7306029961,-1718.1234070541,-1728.1986915581,-1585.5081650301 -gdb_104709,C1C(=O)OC1(CO)CO,2.93803,1.13699,0.97564,2.2354,64.16,-0.2766,0.0033,0.2798,1216.0078,0.134657,-496.117359,-496.108373,-496.107429,-496.151744,32.786,-1645.9554794911,-1655.42521781,-1664.908133818,-1530.8803690351 -gdb_104710,CC1CC(C1)(CO)CO,2.63116,1.06378,0.93845,3.1972,82.01,-0.2432,0.058,0.3011,1390.956,0.204854,-425.413832,-425.403693,-425.402749,-425.448757,38.328,-2104.3188010321,-2118.397592956,-2131.438484994,-1949.9817074641 -gdb_104711,CC1CC(CO)(CO)O1,2.7698,1.1099,0.96069,2.2978,74.33,-0.2425,0.0674,0.3099,1323.4819,0.181192,-461.3442,-461.334351,-461.333407,-461.3794,36.553,-1924.2908614951,-1936.7738980321,-1948.6287980601,-1783.241271002 -gdb_104712,CCC1(CC(C)C1)OC,2.35124,1.1882,0.95966,0.9855,88.91,-0.2403,0.0805,0.3208,1404.805,0.226939,-389.482791,-389.472103,-389.471159,-389.518312,40.052,-2283.9244270121,-2299.4364494921,-2313.66333354,-2116.8463907081 -gdb_104713,CCC1(CC(O)C1)OC,2.50879,1.11591,0.92039,2.2021,81.7,-0.247,0.0718,0.3188,1390.7494,0.203277,-425.40807,-425.397638,-425.396694,-425.443241,38.971,-2100.7030941741,-2114.598025961,-2127.6389179991,-1946.5203678201 -gdb_104714,CCC1(CC(C1)C)CC,2.2901,1.08939,0.88305,0.09,95.96,-0.2716,0.0775,0.3492,1526.2805,0.250842,-353.564485,-353.553541,-353.552597,-353.600169,41.636,-2471.521380107,-2488.6504932801,-2504.063369338,-2291.43068967 -gdb_104715,CCC1(CC)CC(C)O1,2.05825,1.31935,1.0012,1.3917,88.87,-0.2389,0.0846,0.3234,1377.4687,0.227056,-389.497533,-389.486829,-389.485885,-389.533123,40.093,-2293.17516469,-2308.6771470261,-2322.904031074,-2126.1404265071 -gdb_104716,CCC1(CC(C1)O)CC,2.3253,1.0837,0.87991,1.5839,88.25,-0.2534,0.0717,0.3251,1469.9552,0.227413,-389.48908,-389.478453,-389.477509,-389.524393,40.43,-2287.8708311131,-2303.4211316421,-2317.64801569,-2120.662272937 -gdb_104717,CCC1(CN(C1)C)OC,2.49567,1.15557,0.94153,0.91,86.63,-0.2111,0.0805,0.2916,1404.7783,0.215293,-405.518027,-405.507452,-405.506508,-405.553325,38.96,-2157.4311627921,-2172.1249135361,-2185.758801579,-1996.590565948 -gdb_104718,CCC1(CO)CC(C)C1,2.34246,1.10181,0.89547,1.3355,89.1,-0.2613,0.0721,0.3334,1466.1407,0.227269,-389.487554,-389.476747,-389.475803,-389.523402,40.405,-2286.913252379,-2302.350601288,-2316.577485336,-2120.040411518 -gdb_104719,CCC1(CO)CC(C)O1,2.04478,1.36481,1.02899,2.4397,81.55,-0.2449,0.0771,0.322,1306.8381,0.204296,-425.423083,-425.412962,-425.412018,-425.457878,38.19,-2110.1238867911,-2124.213973877,-2137.254865915,-1955.705217053 -gdb_104720,CCC1(CO)CC(O)C1,2.38017,1.0961,0.89229,1.5972,81.46,-0.2539,0.0681,0.322,1410.2041,0.203891,-425.412145,-425.401682,-425.400738,-425.44758,39.159,-2103.2601933491,-2117.135672357,-2130.176564395,-1949.243129371 -gdb_104721,COC1(CO)CC(C)C1,2.49797,1.13554,0.93198,2.0399,82.09,-0.2477,0.0801,0.3278,1387.8786,0.203914,-425.409031,-425.398711,-425.397767,-425.444234,38.429,-2101.3061303231,-2115.271343118,-2128.312235156,-1947.143484257 -gdb_104722,COC1(CO)CC(O)C1,2.52514,1.13337,0.92973,2.5101,74.47,-0.2532,0.0748,0.328,1331.4,0.180449,-461.332964,-461.322966,-461.322022,-461.367844,37.205,-1917.2401703711,-1929.629708067,-1941.484608095,-1775.989776998 -gdb_104723,CN1CC(C1)(CO)OC,2.59973,1.15243,0.95065,1.7456,79.47,-0.2114,0.0749,0.2863,1349.3237,0.19208,-441.43848,-441.428212,-441.427268,-441.473916,37.365,-1971.1814715201,-1984.29013453,-1996.7380305631,-1823.542409018 -gdb_104724,C1C(CC1(CO)CO)O,2.69774,1.04824,0.92895,2.5652,74.22,-0.2563,0.0527,0.309,1339.0737,0.181828,-461.339428,-461.329807,-461.328862,-461.373664,36.765,-1921.2963885471,-1933.9224971361,-1945.7767696551,-1779.641879378 -gdb_104725,CC1(CC1(CO)CO)C,2.31694,1.26464,0.96011,3.1813,82.7,-0.2427,0.0586,0.3013,1330.1956,0.203751,-425.407899,-425.397165,-425.396221,-425.443168,40.204,-2100.5957901351,-2114.3012142041,-2127.3421062421,-1946.4745596631 -gdb_104726,CC1(C(N1)(CO)CO)C,2.34235,1.30937,0.98306,2.6653,78.63,-0.2477,0.0656,0.3132,1289.5436,0.193053,-441.457561,-441.447219,-441.446275,-441.492547,38.741,-1983.154970749,-1996.2171980931,-2008.665094126,-1835.233529197 -gdb_104727,CC1(C(O1)(CO)CO)C,2.428,1.28775,0.98089,2.9396,74.7,-0.2557,0.0654,0.3211,1278.7207,0.179879,-461.34177,-461.331456,-461.330512,-461.376721,38.397,-1922.7660146251,-1934.9572594771,-1946.8121595051,-1781.5601743911 -gdb_104728,CC1(O)CC1(CO)CO,1.91509,1.48197,0.98405,2.0504,74.84,-0.2261,0.0559,0.282,1264.4734,0.179835,-461.334057,-461.323498,-461.322554,-461.369644,39.087,-1917.9260377081,-1929.963542855,-1941.8184428831,-1777.1192931981 -gdb_104729,CCC1(CC1(C)C)CC,1.89993,1.33673,1.00295,0.0688,96.24,-0.2497,0.076,0.3257,1414.0761,0.249809,-353.560007,-353.548475,-353.547531,-353.596271,43.449,-2468.711394805,-2485.4715326861,-2500.884408744,-2288.9846595881 -gdb_104730,CCC1(CC)CC1(C)O,1.92686,1.36727,1.02557,1.3196,89.27,-0.2437,0.0711,0.3147,1355.4871,0.225998,-389.488937,-389.47767,-389.476726,-389.524868,42.368,-2287.7810973261,-2302.9297920951,-2317.156676143,-2120.9603397121 -gdb_104731,CCC1(C(O1)(C)C)CC,1.78978,1.47154,1.01043,1.6725,88.94,-0.2507,0.0774,0.3281,1370.1663,0.225481,-389.495594,-389.4842,-389.483255,-389.531687,42.137,-2291.958424739,-2307.0274258651,-2321.253682404,-2125.239323583 -gdb_104732,CCC1(CC1(C)C)OC,2.07057,1.37195,1.04666,1.0863,89.46,-0.2329,0.0764,0.3093,1335.4353,0.225843,-389.479543,-389.468354,-389.46741,-389.514979,41.858,-2281.88627778,-2297.0839182511,-2311.310802299,-2114.7549032111 -gdb_104733,CCC1(CC1(C)O)OC,2.11579,1.38592,1.06386,1.5744,82.01,-0.2217,0.0689,0.2906,1281.9894,0.20234,-425.406385,-425.395585,-425.39464,-425.44146,40.489,-2099.6457415091,-2113.3097499841,-2126.350014513,-1945.4027742911 -gdb_104734,CCC1(CO)CC1(C)C,1.92406,1.35665,1.01497,1.3156,89.35,-0.2554,0.071,0.3264,1355.6073,0.226226,-389.482053,-389.470661,-389.469717,-389.518381,42.242,-2283.4613253701,-2298.5315815141,-2312.758465562,-2116.889688829 -gdb_104735,CCC1(CO)CC1(C)O,1.93195,1.39485,1.03159,0.99,82.28,-0.2445,0.0712,0.3157,1301.2161,0.202522,-425.410479,-425.399406,-425.398462,-425.446197,41.134,-2102.2147633551,-2115.707461873,-2128.748353911,-1948.375284424 -gdb_104736,CCC1(CO)NC1(C)C,2.1589,1.32756,0.96546,2.9069,86.54,-0.2319,0.0624,0.2943,1354.0282,0.214893,-405.526494,-405.515236,-405.514292,-405.562786,41.398,-2162.7442814951,-2177.0094435921,-2190.643331635,-2002.5274285971 -gdb_104737,CCC1(CO)OC1(C)C,1.84528,1.46183,1.01831,2.2363,81.65,-0.254,0.0758,0.3299,1315.8119,0.202553,-425.418841,-425.407886,-425.406942,-425.454554,40.449,-2107.461993613,-2121.0287381931,-2134.0696302311,-1953.619377137 -gdb_104738,COC1(CO)CC1(C)C,2.20924,1.36699,1.00068,1.4321,83.3,-0.2386,0.0694,0.3081,1305.4526,0.202217,-425.399811,-425.388704,-425.38776,-425.435601,40.673,-2095.5204973431,-2108.991860555,-2122.032752593,-1941.7261990601 -gdb_104739,COC1(CO)CC1(C)O,2.24856,1.37603,1.01137,2.7759,75.63,-0.2369,0.0691,0.306,1253.9851,0.178496,-461.328414,-461.317627,-461.316683,-461.363632,39.627,-1914.3850044211,-1926.2794375161,-1938.1343375441,-1773.34670909 -gdb_104740,CCC1(CC)CC1C#C,2.01278,1.1743,0.99071,0.9312,92.89,-0.2369,0.0517,0.2886,1391.4586,0.203249,-351.122721,-351.112107,-351.111163,-351.15824,39.848,-2194.9957340591,-2208.7777142261,-2221.818606264,-2041.543428181 -gdb_104741,CCC1(CC)CC1C#N,2.02089,1.18414,0.99697,4.3706,87.21,-0.2791,0.0329,0.312,1360.1706,0.19313,-367.231612,-367.221386,-367.220442,-367.266952,37.636,-2114.721645234,-2127.8579186401,-2140.305814673,-1967.5343892121 -gdb_104742,CCC1(CC)NC1C#C,2.58487,1.1392,0.92987,1.8547,89.35,-0.2397,0.0367,0.2764,1372.5897,0.191845,-367.160721,-367.150234,-367.14929,-367.196154,38.965,-2070.2369047151,-2083.2093982721,-2095.657294305,-1923.10800703 -gdb_104743,CCC1(CC)NC1C#N,2.61337,1.1407,0.92995,5,83.77,-0.268,0.0166,0.2846,1347.1348,0.18156,-383.267911,-383.257777,-383.256833,-383.303166,36.901,-1988.8954230811,-2001.200247062,-2013.05514709,-1848.032202761 -gdb_104744,CCC1(CC)OC1C#C,2.64166,1.13439,0.92159,1.6686,85.78,-0.2562,0.0218,0.2779,1362.1464,0.179111,-387.045901,-387.035489,-387.034545,-387.081388,38.235,-2010.4572598301,-2022.5882638181,-2034.443163846,-1870.0998117641 -gdb_104745,CCC1(CC)OC1C#N,2.68671,1.16223,0.94605,4.0032,79.92,-0.29,-0.0013,0.2887,1314.3649,0.168708,-403.150781,-403.140696,-403.139752,-403.186103,36.224,-1927.6662324061,-1939.1132515841,-1950.375155607,-1793.5826193221 -gdb_104746,CCC1(CC1C#C)OC,2.17163,1.20189,1.01301,0.7546,86.1,-0.2319,0.0494,0.2813,1323.1477,0.179016,-387.039183,-387.028739,-387.027795,-387.074506,38.411,-2006.241654368,-2018.3525780681,-2030.207478096,-1865.7812948261 -gdb_104747,CCC1(CC1C#N)OC,2.18621,1.20789,1.0193,3.5715,80.62,-0.2629,0.0301,0.2931,1292.823,0.168877,-403.147512,-403.137465,-403.136521,-403.182604,36.222,-1925.6149054851,-1937.0857700051,-1948.347674028,-1791.3869653311 -gdb_104748,CCC1(CO)CC1C#C,2.53168,1.16172,0.91634,1.0944,85.37,-0.2414,0.0454,0.2869,1336.7888,0.179862,-387.043902,-387.033483,-387.032539,-387.079314,38.58,-2009.2028693391,-2021.329480764,-2033.184380792,-1868.7983580981 -gdb_104749,CCC1(CO)CC1C#N,2.0773,1.31053,0.97406,4.7785,79.95,-0.2776,0.0289,0.3065,1284.2832,0.16992,-403.153587,-403.143664,-403.14272,-403.188437,36.293,-1929.4270226601,-1940.975698296,-1952.237602319,-1795.0472253281 -gdb_104750,CCC1(CO)NC1C#C,2.2026,1.29546,0.9583,3.0845,82.2,-0.2362,0.0394,0.2755,1296.9857,0.168534,-403.084964,-403.074684,-403.07374,-403.120105,37.669,-1886.3654725531,-1897.690127476,-1908.952031499,-1752.1682803401 -gdb_104751,CCC1(CO)NC1C#N,2.23937,1.30036,0.96177,6.1254,76.72,-0.2656,0.0195,0.285,1268.4729,0.158193,-419.192851,-419.182911,-419.181967,-419.227926,35.587,-1805.4613646921,-1816.110192422,-1826.77910044,-1677.6001308521 -gdb_104752,CCC1(CO)OC1C#C,2.70792,1.15823,0.94069,1.4374,78.05,-0.2575,0.0147,0.2722,1290.9763,0.155967,-422.968011,-422.957941,-422.956997,-423.003224,36.691,-1825.247350971,-1835.8152300401,-1846.4841380581,-1697.832903539 -gdb_104753,CCC1(CO)OC1C#N,2.73173,1.16071,0.94086,2.784,72.79,-0.2828,-0.0077,0.2751,1265.6318,0.145553,-439.072401,-439.062655,-439.061711,-439.107495,34.703,-1742.1488441371,-1752.0308558691,-1762.1067678821,-1621.037097101 -gdb_104754,CNC1(CO)CC1C#N,2.72144,1.1873,0.95183,5.4114,77.1,-0.2341,0.0306,0.2647,1261.477,0.158178,-419.189828,-419.179826,-419.178882,-419.224962,35.84,-1803.564404985,-1814.174327157,-1824.843235175,-1675.740194176 -gdb_104755,COC1(CO)CC1C#C,2.86037,1.18183,0.95869,1.3884,78.71,-0.2389,0.0412,0.2802,1260.1589,0.156091,-422.959061,-422.949059,-422.948114,-422.993779,36.763,-1819.6311454211,-1830.241695102,-1840.909975611,-1691.9060810341 -gdb_104756,COC1(CO)CC1C#N,2.28898,1.31674,1.0085,4.5417,73.4,-0.2595,0.0274,0.2869,1217.3111,0.145686,-439.065971,-439.056234,-439.055289,-439.100632,34.879,-1738.1139612671,-1748.0016205801,-1758.076905084,-1616.7305028341 -gdb_104757,OCC1(CO)CC1C#C,2.81726,1.08868,0.91448,3.2738,79.2,-0.2442,0.0381,0.2823,1311.6717,0.15704,-422.96876,-422.958915,-422.95797,-423.003325,36.655,-1825.717355212,-1836.4264238061,-1847.094704315,-1697.8962819481 -gdb_104758,OCC1(CO)CC1C#N,2.82219,1.09612,0.92094,5.9212,73.61,-0.265,0.0202,0.2853,1279.6843,0.146795,-439.076238,-439.066759,-439.065814,-439.110648,34.508,-1744.5565961701,-1754.606152805,-1764.681437309,-1623.015632978 -gdb_104759,OCC1(CO)NC1C#C,2.94259,1.09488,0.91596,1.6381,75.11,-0.2552,0.0256,0.2808,1287.1379,0.146348,-439.012299,-439.00284,-439.001896,-439.046612,35.155,-1704.434298219,-1714.496405034,-1724.572317047,-1582.832466654 -gdb_104760,OCC1(CO)NC1C#N,2.94343,1.10146,0.91796,2.4911,69.71,-0.275,0.0046,0.2796,1258.3225,0.135886,-455.117721,-455.108571,-455.107626,-455.151924,33.205,-1621.9833806731,-1631.350207516,-1640.832496015,-1506.6898970851 -gdb_104761,OCC1(CO)OC1C#C,3.01815,1.09872,0.91577,2.7719,71.42,-0.2578,0.0083,0.2661,1271.8779,0.133224,-458.892109,-458.882646,-458.881701,-458.926509,34.673,-1641.2849300041,-1650.455974039,-1659.938262538,-1526.4752558551 -gdb_104762,OCC1(CO)OC1C#N,3.01362,1.10639,0.91795,1.545,66.17,-0.2745,-0.0144,0.2601,1243.1729,0.122751,-474.995416,-474.986276,-474.985332,-475.029652,32.727,-1557.5068309231,-1565.991380112,-1574.8813001151,-1448.971619265 -gdb_104763,CCC1(CC)CC1C=O,2.06225,1.08301,0.92006,3.4126,87.76,-0.2419,-0.0155,0.2264,1444.449,0.203475,-388.301333,-388.290796,-388.289852,-388.337166,38.585,-2170.4005188041,-2184.2301896551,-2197.271081693,-2016.8892270801 -gdb_104764,CCC1(CN1C=O)CC,2.111,1.23401,0.99833,3.8323,83.89,-0.2463,0.0083,0.2546,1337.475,0.192314,-404.354114,-404.343802,-404.342858,-404.389462,37.451,-2054.916899989,-2067.9985801121,-2080.446476145,-1907.4786403671 -gdb_104765,CCC1(CC)NC1C=O,2.49292,1.03238,0.85714,3.4233,84.2,-0.2445,-0.0275,0.2169,1451.9932,0.192204,-404.340167,-404.329824,-404.32888,-404.375822,37.692,-2046.165031966,-2059.22725931,-2071.675155343,-1898.9194176071 -gdb_104766,CCC1(CC)OC1C=O,2.57857,1.22383,0.96634,3.2079,80.29,-0.2567,-0.0413,0.2154,1303.5687,0.179321,-424.222502,-424.212235,-424.211291,-424.257987,36.884,-1984.6001239761,-1996.8214892601,-2008.6763892881,-1843.9853972201 -gdb_104767,CCC1(CC1C=O)OC,2.23501,1.10117,0.95005,2.7086,81.37,-0.2434,-0.0188,0.2247,1372.0281,0.179321,-424.217867,-424.207551,-424.206606,-424.253385,37.099,-1981.6916197611,-1993.8822371041,-2005.7365096231,-1841.0976008021 -gdb_104768,CCC1(CO)CC1C=O,2.41274,1.08627,0.88735,3.1682,80.68,-0.2447,-0.0175,0.2272,1379.7661,0.17995,-424.222957,-424.212587,-424.211643,-424.25872,37.326,-1984.8856405711,-1997.042372428,-2008.897272456,-1844.445361317 -gdb_104769,CCC1(CO)CN1C=O,2.2357,1.20941,1.0495,2.3561,76.66,-0.2546,-0.0047,0.2498,1261.8835,0.169022,-440.277823,-440.267827,-440.266882,-440.31304,35.907,-1870.7103780211,-1882.212617991,-1893.4738945051,-1736.30485282 -gdb_104770,CCC1(CO)NC1C=O,2.5918,1.02903,0.84828,3.0979,77.19,-0.2481,-0.0304,0.2178,1405.8701,0.168822,-440.26348,-440.253396,-440.252451,-440.298965,36.305,-1861.7100164341,-1873.157035612,-1884.4183121261,-1727.4726636451 -gdb_104771,CCC1(CO)OC1C=O,2.64445,1.18257,0.94045,2.6257,73.42,-0.2634,-0.0476,0.2158,1279.9297,0.156109,-460.14545,-460.135442,-460.134498,-460.181193,35.375,-1799.9160676591,-1810.5222247771,-1821.1911327951,-1672.5781763251 -gdb_104772,COC1(CO)CC1C=O,2.73682,1.09339,0.91639,1.7408,73.82,-0.2493,-0.0246,0.2247,1307.8819,0.156088,-460.13974,-460.129735,-460.128791,-460.175021,35.586,-1796.3329912691,-1806.941030914,-1817.609938932,-1668.7051907771 -gdb_104773,OCC1(CO)CC1C=O,2.84117,0.98227,0.85067,3.7347,74.16,-0.2509,-0.0243,0.2266,1380.0404,0.157321,-460.147204,-460.137443,-460.136499,-460.182143,35.354,-1801.0167184451,-1811.7778702861,-1822.4467783041,-1673.174309875 -gdb_104774,C1C(N1C=O)(CO)CO,2.44059,1.22227,1.06393,3.4659,69.57,-0.2529,-0.0034,0.2495,1196.9937,0.146435,-476.203747,-476.194389,-476.193444,-476.238144,33.874,-1687.8937884881,-1698.018646203,-1708.093930707,-1566.088644007 -gdb_104775,OCC1(CO)NC1C=O,2.90705,1.00244,0.86185,1.1949,70.04,-0.2586,-0.0389,0.2197,1346.0303,0.146369,-476.190974,-476.181529,-476.180585,-476.225737,34.093,-1679.878616031,-1689.9488804631,-1700.0247924761,-1558.303139844 -gdb_104776,OCC1(CO)OC1C=O,2.97615,1.00591,0.86333,1.4026,66.61,-0.2672,-0.0519,0.2153,1330.1766,0.133173,-496.069243,-496.059801,-496.058856,-496.104047,33.645,-1615.7622564471,-1624.945850662,-1634.428139161,-1500.950072262 -gdb_104777,CCC1(CC)CC2CC12,2.18443,1.42781,1.05843,0.2308,91.83,-0.2484,0.0809,0.3293,1295.6825,0.228784,-352.335892,-352.326119,-352.325175,-352.370108,38.183,-2328.419835184,-2344.5066559081,-2358.733539956,-2160.7789233071 -gdb_104778,CCC1(CC)CC2NC12,2.2115,1.43806,1.06487,1.5503,88.57,-0.2242,0.0806,0.3048,1270.4453,0.217263,-368.375554,-368.365875,-368.364931,-368.409725,37.497,-2204.7039257981,-2219.9605521151,-2233.594440158,-2043.4121499831 -gdb_104779,CCC1(CC)CC2OC12,2.22797,1.44132,1.06786,1.8083,84.44,-0.2485,0.0758,0.3243,1250.0647,0.204493,-388.25976,-388.250184,-388.24924,-388.293829,36.76,-2144.3130871471,-2158.7457941471,-2171.786686185,-1989.6948695471 -gdb_104780,CCC1(CC)CN2CC12,2.21391,1.42882,1.05824,1.6956,87.97,-0.2273,0.0718,0.2992,1275.9954,0.21729,-368.372903,-368.363267,-368.362323,-368.407086,37.21,-2203.0403994391,-2218.3240086431,-2231.957896686,-2041.7561537321 -gdb_104781,CCC1(CC)OC2CC12,1.92786,1.70153,1.13144,1.4661,84.76,-0.231,0.0829,0.3139,1220.0794,0.204412,-388.258492,-388.248903,-388.247959,-388.292608,36.935,-2143.517405735,-2157.9419551181,-2170.982847156,-1988.928681058 -gdb_104782,CCC1(CC2CC12)OC,2.3307,1.40788,1.14321,1.001,85.25,-0.2449,0.0872,0.3321,1225.5756,0.204618,-388.253916,-388.244338,-388.243394,-388.287897,36.755,-2140.6459245511,-2155.0773765331,-2168.118268571,-1985.9724861591 -gdb_104783,CCC1(CC2NC12)OC,2.32367,1.43012,1.15428,1.6451,81.91,-0.2273,0.0809,0.3082,1199.2494,0.193198,-404.292947,-404.283482,-404.282538,-404.326864,36.012,-2016.5340569861,-2030.1472372321,-2042.595133265,-1868.1978319851 -gdb_104784,CCC1(CC2OC12)OC,2.33116,1.43864,1.15831,1.3186,77.74,-0.2432,0.0809,0.3242,1178.3537,0.180378,-424.176534,-424.167136,-424.166192,-424.210451,35.306,-1955.7547902641,-1968.5214608691,-1980.3763608971,-1814.156129396 -gdb_104785,CCC1(CN2CC12)OC,2.37837,1.41581,1.1385,2.3769,81.44,-0.2302,0.0781,0.3083,1204.8409,0.193101,-404.289913,-404.280488,-404.279544,-404.323815,35.769,-2014.6301946801,-2028.2684752861,-2040.716371319,-1866.2845570441 -gdb_104786,CCC1(CO)CC2CC12,2.18664,1.46974,1.07529,1.482,84.91,-0.2495,0.0725,0.322,1236.8172,0.20533,-388.25858,-388.248966,-388.248021,-388.293012,36.893,-2143.572626527,-2157.9814881851,-2171.021752714,-1989.182194694 -gdb_104787,CCC1(CO)CC2CN12,2.19201,1.54632,1.11391,0.6541,81.21,-0.229,0.0706,0.2996,1190.2996,0.193686,-404.298941,-404.289454,-404.28851,-404.333074,36.113,-2020.2953459321,-2033.89472098,-2046.342617013,-1872.094662875 -gdb_104788,CCC1(CO)CC2NC12,2.19237,1.47298,1.07252,1.4539,81.35,-0.2286,0.0617,0.2904,1217.7319,0.193881,-404.297825,-404.288324,-404.28738,-404.332113,36.194,-2019.5950458881,-2033.18563581,-2045.633531843,-1871.491626726 -gdb_104789,CCC1(CO)CC2OC12,2.20481,1.47734,1.07497,0.9551,77.27,-0.252,0.055,0.307,1197.8491,0.181032,-424.181531,-424.172104,-424.17116,-424.215757,35.496,-1958.8904527371,-1971.638925581,-1983.493825609,-1817.48569215 -gdb_104790,CCC1(CO)CN2CC12,2.20792,1.4773,1.07645,1.7834,81.08,-0.2282,0.0663,0.2945,1216.1841,0.193801,-404.295594,-404.286103,-404.285159,-404.330029,35.931,-2018.1950733091,-2031.7919383211,-2044.239834354,-1870.1838979701 -gdb_104791,CCC1(CO)OC2CC12,2.12854,1.59855,1.11418,2.3454,77.48,-0.2387,0.0698,0.3085,1176.1059,0.181618,-424.183885,-424.174779,-424.173835,-424.217604,35.065,-1960.367608923,-1973.3175121561,-1985.1724121841,-1818.644701273 -gdb_104792,COC1(CO)CC2CC12,2.40762,1.50701,1.13507,2.1628,77.88,-0.2479,0.0778,0.3256,1155.5956,0.181765,-424.182182,-424.172995,-424.172051,-424.215992,34.95,-1959.2989610961,-1972.1980361001,-1984.052936128,-1817.6331567651 -gdb_104793,COC1(CO)CC2NC12,2.39052,1.53171,1.13897,2.7089,74.63,-0.2351,0.0741,0.3091,1133.9059,0.170104,-440.217054,-440.20794,-440.206996,-440.25092,34.263,-1832.5772836001,-1844.6329865081,-1855.894890531,-1697.32399374 -gdb_104794,COC1(CO)CC2OC12,2.40212,1.53957,1.14296,1.4607,70.66,-0.2503,0.0666,0.3168,1113.7458,0.157226,-460.099882,-460.090828,-460.089883,-460.133796,33.574,-1771.3217375471,-1782.526538251,-1793.19481876,-1642.836132252 -gdb_104795,COC1(CO)CN2CC12,2.43079,1.51217,1.13434,2.7694,74.35,-0.2411,0.0622,0.3033,1136.6619,0.170129,-440.217573,-440.208504,-440.20756,-440.251348,34.037,-1832.9029607711,-1844.986901584,-1856.248805607,-1697.5925675921 -gdb_104796,OCC1(CO)CC2CC12,2.63806,1.33325,1.11264,3.3194,77.9,-0.2381,0.0576,0.2957,1178.3598,0.182715,-424.184668,-424.17572,-424.174776,-424.217924,34.928,-1960.85894847,-1973.9079981251,-1985.762898153,-1818.845504153 -gdb_104797,OCC1(CO)CC2CN12,2.66762,1.37684,1.14538,2.0773,74.26,-0.236,0.0517,0.2877,1138.0629,0.171068,-440.223675,-440.214842,-440.213898,-440.256894,34.106,-1836.7320206891,-1848.964053626,-1860.225957649,-1701.072732506 -gdb_104798,OCC1(CO)CC2NC12,2.66471,1.34648,1.11626,2.5256,74.67,-0.2319,0.0613,0.2931,1153.3836,0.171216,-440.224793,-440.215932,-440.214988,-440.258071,34.196,-1837.4335757511,-1849.6480384361,-1860.909942459,-1701.811310599 -gdb_104799,OCC1(CO)CC2OC12,2.65738,1.35537,1.12704,4.4749,70.65,-0.2455,0.0514,0.2969,1130.3312,0.158438,-460.106696,-460.09795,-460.097006,-460.13988,33.456,-1775.5975838731,-1786.9956573491,-1797.6645653671,-1646.653897008 -gdb_104800,OCC1(CO)CN2CC12,2.68595,1.3408,1.11415,2.8766,74.1,-0.2295,0.052,0.2815,1155.7575,0.171142,-440.221139,-440.212298,-440.211353,-440.254445,33.973,-1835.1406578651,-1847.36767073,-1858.628947244,-1699.535962965 -gdb_104801,OCC1(CO)OC2CC12,2.69416,1.33406,1.13528,1.7677,70.25,-0.2387,0.0593,0.298,1140.498,0.15834,-460.104573,-460.095719,-460.094775,-460.138369,33.665,-1774.2653822661,-1785.59568477,-1796.264592788,-1645.7057309091 -gdb_104802,CCC1(CC=CC1)CC,2.17918,1.33258,1.06585,0.1374,92.7,-0.2331,0.0321,0.2652,1313.7212,0.22914,-352.378015,-352.368134,-352.36719,-352.412413,38.326,-2354.852396791,-2370.8714465431,-2385.098330591,-2187.3256915521 -gdb_104803,CCC1(CN=CO1)CC,2.15981,1.56758,1.18062,1.9298,80.78,-0.244,0.0286,0.2725,1182.095,0.19384,-404.379297,-404.369644,-404.3687,-404.413874,35.788,-2070.7194591361,-2084.2146676901,-2096.662563723,-1922.7973900751 -gdb_104804,CCC1(CC=CC1)OC,2.30107,1.38287,1.1171,0.9853,86.04,-0.2365,0.0285,0.265,1240.7284,0.205094,-388.297068,-388.287362,-388.286418,-388.331441,36.845,-2167.7241929191,-2182.0753237491,-2195.116215787,-2013.2967380551 -gdb_104805,CCC1(CN=CO1)OC,2.30914,1.52571,1.23182,0.8243,74.35,-0.2564,0.0203,0.2767,1128.8867,0.17025,-440.302926,-440.293648,-440.292704,-440.336994,34.056,-1886.4627364481,-1898.4155278801,-1909.6774319031,-1751.336203406 -gdb_104806,CCC1(CO)CC=CC1,2.19277,1.3651,1.08201,1.5458,85.52,-0.2353,0.0295,0.2648,1256.6202,0.205749,-388.302832,-388.293177,-388.292233,-388.337068,37.03,-2171.3411547951,-2185.7242885841,-2198.765180622,-2016.827731198 -gdb_104807,CCC1(CO)CN=CO1,2.04679,1.5829,1.18711,2.2528,74.04,-0.2511,0.0218,0.273,1147.804,0.171033,-440.302778,-440.293591,-440.292647,-440.336803,34.139,-1886.3698651161,-1898.379759867,-1909.64166389,-1751.216349187 -gdb_104808,COC1(CO)CC=CC1,2.42534,1.34899,1.18738,1.7178,79.4,-0.235,0.0282,0.2632,1173.7354,0.181551,-424.218749,-424.209207,-424.208263,-424.252922,35.679,-1982.2450826991,-1994.9213920081,-2006.776292036,-1840.8070641351 -gdb_104809,COC1(CO)CN=CO1,2.3743,1.52833,1.23345,1.7661,67.17,-0.2582,0.0139,0.2721,1078.4809,0.147086,-476.224104,-476.215224,-476.214279,-476.25781,32.428,-1700.6679892011,-1711.092796218,-1721.168080722,-1578.429236001 -gdb_104810,C1C=CCC1(CO)CO,2.50699,1.2846,1.1601,3.1304,78.93,-0.2364,0.029,0.2655,1181.4849,0.183168,-424.230296,-424.221263,-424.220319,-424.263862,34.923,-1989.4909291221,-2002.486640512,-2014.34154054,-1847.6720125951 -gdb_104811,C1C(OC=N1)(CO)CO,2.62324,1.34936,1.20554,1.4966,67.23,-0.2534,0.0126,0.266,1098.2346,0.148268,-476.226451,-476.217871,-476.216927,-476.259922,31.984,-1702.1407528241,-1712.753812541,-1722.8297245541,-1579.754535009 -gdb_104812,CCC1(CCC1=O)CC,1.90617,1.41979,1.13732,2.5391,85.57,-0.2312,-0.0158,0.2154,1268.0354,0.203864,-388.312474,-388.302137,-388.301193,-388.34812,38.09,-2177.3915965731,-2191.3467692241,-2204.387661262,-2023.7629606661 -gdb_104813,CCC1(CNC1=O)CC,1.94607,1.44785,1.13214,3.3845,82.28,-0.2395,0.0405,0.28,1240.3452,0.193471,-404.383287,-404.373141,-404.372197,-404.418274,37.22,-2073.2232200461,-2086.4090666631,-2098.856962696,-1925.5584296751 -gdb_104814,CCC1(CC)COC1=N,2.04104,1.42585,1.21386,2.3727,82.6,-0.2607,0.0309,0.2916,1215.4682,0.1934,-404.359021,-404.349022,-404.348078,-404.394001,36.776,-2057.9960866521,-2071.2741770921,-2083.722073125,-1910.3269037181 -gdb_104815,CCC1(COC1=O)CC,2.06263,1.43322,1.21734,3.9273,77.61,-0.2655,0.0138,0.2793,1195.3703,0.181422,-424.263787,-424.253902,-424.252958,-424.298781,35.753,-2010.5068330411,-2022.9679067631,-2034.822806791,-1869.5839993661 -gdb_104816,CCC1(C(=O)CN1)CC,1.91357,1.40491,1.17867,2.3894,82.21,-0.2364,-0.0208,0.2156,1243.7102,0.192271,-404.352572,-404.342312,-404.341367,-404.387877,37.548,-2053.949281111,-2067.0635917021,-2079.510860226,-1906.4840386021 -gdb_104817,CCC1(C(=O)CO1)CC,2.06763,1.43377,1.23822,1.1424,78.36,-0.2501,-0.0287,0.2214,1189.3245,0.179569,-424.237338,-424.227243,-424.226299,-424.272387,36.642,-1993.9098475001,-2006.2391443321,-2018.09404436,-1853.02152682 -gdb_104818,CCC1(CCC1=O)OC,2.04228,1.49199,1.14911,1.9888,79.05,-0.223,-0.0252,0.1977,1203.4407,0.179833,-424.22755,-424.217448,-424.216504,-424.262627,36.64,-1987.7677894081,-2000.0926936771,-2011.947593705,-1846.8970389801 -gdb_104819,CCC1(CNC1=O)OC,2.10438,1.46542,1.17469,2.5627,75.66,-0.2304,0.0284,0.2587,1176.0637,0.169295,-440.29812,-440.288122,-440.287178,-440.332993,35.809,-1883.446928194,-1894.947913146,-1906.209817169,-1748.825539897 -gdb_104820,CCC1(CO)CCC1=O,1.92485,1.54077,1.12409,3.1184,78.66,-0.2429,-0.028,0.2149,1206.4968,0.180937,-424.237934,-424.228093,-424.227148,-424.27291,36.271,-1994.2838428641,-2006.772526982,-2018.626799501,-1853.3497140271 -gdb_104821,CCC1(CO)CNC1=O,1.99081,1.51774,1.14417,4.0276,75.23,-0.2517,0.0265,0.2783,1178.3344,0.170572,-440.308555,-440.298901,-440.297956,-440.343118,35.341,-1889.9949846091,-1901.711832657,-1912.973109171,-1755.179068522 -gdb_104822,CCC1(CO)COC1=N,1.86277,1.50386,1.28656,1.7527,75.44,-0.267,0.0231,0.2901,1154.7022,0.170309,-440.284165,-440.27453,-440.273586,-440.318734,35.233,-1874.690040099,-1886.4188108181,-1897.6807148411,-1739.877889066 -gdb_104823,CCC1(CO)COC1=O,1.87303,1.51858,1.27918,3.2364,70.46,-0.2701,0.0066,0.2766,1137.9056,0.158169,-460.187876,-460.178319,-460.177375,-460.222503,34.329,-1826.5387644931,-1837.42792817,-1848.096836188,-1698.500573115 -gdb_104824,CCC1(CO)NCC1=O,1.99763,1.40412,1.19964,0.9326,75.04,-0.2405,-0.0275,0.213,1188.26,0.169207,-440.276632,-440.266635,-440.26569,-440.312082,36.001,-1869.9630148021,-1881.464627263,-1892.7259037771,-1735.703699198 -gdb_104825,CCC1(CO)OCC1=O,1.97204,1.45893,1.21463,2.3484,71.69,-0.2526,-0.0304,0.2221,1161.5795,0.1567,-460.159819,-460.150149,-460.149205,-460.194582,34.901,-1808.9327444801,-1819.75099964,-1830.419907658,-1680.9798943261 -gdb_104826,CCC1(COC1=N)NC,1.80245,1.55117,1.29775,1.5209,79.48,-0.228,0.0268,0.2548,1173.3673,0.182133,-420.397095,-420.387241,-420.386297,-420.431723,36.209,-1933.283692974,-1945.763591966,-1957.6184919941,-1791.771000839 -gdb_104827,CCC1(COC1=N)OC,1.85119,1.56269,1.33585,1.9536,76.1,-0.2628,0.0155,0.2783,1140.572,0.169187,-440.27473,-440.264953,-440.264009,-440.309411,35.294,-1868.7694926841,-1880.409157125,-1891.671061148,-1734.027622659 -gdb_104828,CCC1(COC1=O)NC,1.81052,1.56468,1.30471,3.2414,74.49,-0.2296,0.0095,0.2391,1152.5768,0.170109,-440.301511,-440.291775,-440.290831,-440.33612,35.222,-1885.5748112131,-1897.240203523,-1908.5021075461,-1750.78776054 -gdb_104829,CCC1(COC1=O)OC,1.85845,1.57756,1.33981,3.1212,71.11,-0.2604,-0.0019,0.2586,1120.7065,0.15733,-460.178539,-460.168947,-460.168003,-460.213055,34.227,-1820.6797129601,-1831.546913822,-1842.2158218401,-1692.571868083 -gdb_104830,CNC1(CO)COC1=N,2.06911,1.50109,1.18653,3.1896,72.9,-0.2325,0.0146,0.247,1145.2419,0.15868,-456.317624,-456.308053,-456.307108,-456.35253,34.626,-1747.0816923861,-1757.961443428,-1768.6297239371,-1618.858385853 -gdb_104831,CNC1(CO)COC1=O,2.07232,1.46479,1.19261,5.0419,67.87,-0.254,0.0004,0.2544,1133.4027,0.146932,-476.22176,-476.212466,-476.211522,-476.256134,33.366,-1699.1971081051,-1709.362126396,-1719.438038409,-1577.377530917 -gdb_104832,COC1(CO)CCC1=O,2.10496,1.49488,1.21375,3.3422,72.04,-0.2467,-0.0357,0.211,1137.4928,0.156373,-460.147861,-460.138073,-460.137129,-460.183134,35.087,-1801.4289918581,-1812.173200956,-1822.842108974,-1673.796171294 -gdb_104833,COC1(CO)CNC1=N,2.04244,1.53165,1.38672,3.6176,73.62,-0.2318,0.0219,0.2538,1082.0604,0.158589,-456.316216,-456.306722,-456.305778,-456.350364,34.8,-1746.1981597141,-1757.126228949,-1767.795136967,-1617.4992013591 -gdb_104834,COC1(CO)CNC1=O,2.1403,1.53667,1.21333,4.39,68.87,-0.254,0.0192,0.2732,1107.6899,0.146342,-476.218081,-476.208639,-476.207695,-476.252492,33.92,-1696.8885024941,-1706.960649453,-1717.036561466,-1575.092143139 -gdb_104835,COC1(CO)COC1=N,2.07615,1.50304,1.38583,1.594,68.99,-0.2464,0.0059,0.2523,1069.6799,0.146467,-476.19682,-476.187588,-476.186644,-476.230875,33.422,-1683.5470336451,-1693.750957494,-1703.8268695071,-1561.527281086 -gdb_104836,COC1(CO)COC1=O,2.19988,1.49213,1.21106,4.0015,64.33,-0.2716,-0.0058,0.2658,1096.918,0.134092,-496.096306,-496.08709,-496.086146,-496.130656,32.616,-1632.7445325141,-1642.069943763,-1651.552859771,-1517.647459243 -gdb_104837,C1CC(C1=O)(CO)CO,1.90842,1.53436,1.29019,1.8828,71.22,-0.2481,-0.0328,0.2153,1114.9263,0.157524,-460.161308,-460.151703,-460.150758,-460.195942,35.035,-1809.8671053811,-1820.726148626,-1831.394429135,-1681.833306566 -gdb_104838,C1C(C(=O)N1)(CO)CO,2.12401,1.47851,1.35024,4.9233,68.22,-0.2508,0.0176,0.2684,1069.442,0.148061,-476.232286,-476.223391,-476.222447,-476.265786,33.048,-1705.8022678391,-1716.217662221,-1726.293574234,-1583.434247785 -gdb_104839,OCC1(CO)COC1=N,2.15492,1.45968,1.33809,3.4392,68.77,-0.2607,0.0126,0.2733,1072.8619,0.148035,-476.20872,-476.200003,-476.199059,-476.242076,32.552,-1691.0143907451,-1701.541481729,-1711.617393742,-1568.556009395 -gdb_104840,C1C(C(=O)O1)(CO)CO,2.15937,1.4432,1.35246,4.0721,63.81,-0.2671,-0.0034,0.2637,1058.5379,0.135701,-496.110929,-496.102179,-496.101234,-496.144557,31.856,-1641.9205966211,-1651.538427064,-1661.020715563,-1526.370461852 -gdb_104841,C1C(=O)C(N1)(CO)CO,2.35442,1.28547,1.1977,1.5973,68.64,-0.2495,-0.0346,0.2149,1135.1603,0.147304,-476.203243,-476.194208,-476.193264,-476.23728,33.216,-1687.577523952,-1697.905067074,-1707.980979087,-1565.546476231 -gdb_104842,C1C(=O)C(O1)(CO)CO,2.39697,1.33434,1.15159,2.7924,65.13,-0.2632,-0.0463,0.217,1123.3641,0.134139,-496.079177,-496.070184,-496.06924,-496.113284,32.726,-1621.9959308531,-1631.461276609,-1640.944192617,-1506.7463728951 -gdb_104843,CC1CCC1(CO)CO,2.21834,1.20833,1.13001,3.1861,81.39,-0.2419,0.0575,0.2994,1275.0124,0.204974,-425.41108,-425.400926,-425.399982,-425.445739,38.396,-2102.5918962641,-2116.6612755531,-2129.7021675911,-1948.0878853021 -gdb_104844,CC1COC1(CO)CO,2.33515,1.31639,1.10643,3.7048,73.95,-0.2442,0.0564,0.3005,1216.6968,0.181712,-461.337871,-461.328139,-461.327195,-461.372716,36.086,-1920.3193570341,-1932.8758121241,-1944.730712152,-1779.0470008461 -gdb_104845,CC1OCC1(CO)CO,2.33405,1.23538,1.09923,3.5473,74.31,-0.2442,0.0502,0.2944,1235.4855,0.181157,-461.333974,-461.32397,-461.323026,-461.369065,36.643,-1917.8739544611,-1930.2597271031,-1942.114627131,-1776.7559654871 -gdb_104846,CCC1(CC)CCC1C,1.77419,1.34706,1.13501,0.0834,95.23,-0.2716,0.0764,0.3479,1364.3558,0.251213,-353.561691,-353.550843,-353.549898,-353.596902,41.552,-2469.768119961,-2486.9574739981,-2502.369722547,-2289.3806177671 -gdb_104847,CCC1(CC)CCC1O,1.80346,1.38838,1.16106,1.2489,88.26,-0.2511,0.076,0.3271,1303.0086,0.227556,-389.488416,-389.47773,-389.476785,-389.523543,40.456,-2287.454165137,-2302.9674426351,-2317.193699174,-2120.1288902871 -gdb_104848,CCC1(CC)COC1C,1.84781,1.32273,1.13879,1.8273,88.01,-0.2387,0.0709,0.3096,1326.526,0.227328,-389.486028,-389.475296,-389.474352,-389.521753,39.83,-2285.955673645,-2301.4400857291,-2315.666969777,-2119.0056491771 -gdb_104849,CCC1(CC)OCC1C,1.8042,1.36938,1.16698,1.6504,88.04,-0.2371,0.0727,0.3098,1317.0023,0.227361,-389.49021,-389.479497,-389.478552,-389.525785,39.929,-2288.579916283,-2304.0762510381,-2318.302507577,-2121.535765465 -gdb_104850,CCC1(CC)OCC1O,1.97467,1.49355,1.06776,2.2468,81.4,-0.2405,0.062,0.3025,1266.2953,0.203456,-425.414908,-425.404302,-425.403358,-425.45058,38.936,-2104.9940007161,-2118.779745937,-2131.8206379751,-1951.1256563711 -gdb_104851,CCC1(CCC1C)OC,1.88027,1.38012,1.1889,1.0782,88.43,-0.2392,0.0784,0.3176,1292.7753,0.227199,-389.482679,-389.472026,-389.471082,-389.517713,40.067,-2283.8541460041,-2299.3881312991,-2313.615015347,-2116.4705128171 -gdb_104852,CCC1(CCC1O)OC,1.9168,1.41423,1.21426,1.5015,81.49,-0.2389,0.0723,0.3112,1233.9919,0.203487,-425.408989,-425.398506,-425.397562,-425.443909,38.988,-2101.2797749451,-2115.1427037731,-2128.183595811,-1946.9395438321 -gdb_104853,CCC1(CO)CCC1C,1.90727,1.29558,1.13927,1.3872,88.46,-0.2606,0.0749,0.3355,1315.2221,0.22772,-389.481061,-389.470368,-389.469424,-389.516123,40.391,-2282.8388364421,-2298.3477213771,-2312.574605425,-2115.472773507 -gdb_104854,CCC1(CO)CCC1O,2.00758,1.3103,1.15656,2.0836,81.51,-0.2514,0.0736,0.325,1254.1929,0.204331,-425.408663,-425.398277,-425.397332,-425.443394,39.09,-2101.0752070111,-2114.999004212,-2128.039268741,-1946.616376697 -gdb_104855,CCC1(CO)COC1C,1.97943,1.32996,1.12872,2.5296,81.33,-0.238,0.0678,0.3058,1270.4138,0.203909,-425.404871,-425.39432,-425.393376,-425.44037,38.62,-2098.6956928831,-2112.515951099,-2125.556843137,-1944.718789481 -gdb_104856,CCC1(CO)OCC1C,1.94464,1.51854,1.05254,2.4221,80.89,-0.2436,0.0712,0.3147,1266.7964,0.204526,-425.414094,-425.403844,-425.402899,-425.449322,38.117,-2104.48320839,-2118.492346815,-2131.532611344,-1950.336250049 -gdb_104857,CCC1(CO)OCC1O,1.9565,1.56719,1.07323,3.3289,74.3,-0.2478,0.0562,0.304,1208.2972,0.180632,-461.338702,-461.328583,-461.327639,-461.373907,37.097,-1920.8408170131,-1933.15442612,-1945.009326148,-1779.794364065 -gdb_104858,CCC1(COC1C)OC,1.9765,1.34679,1.19066,2.143,81.32,-0.2405,0.0717,0.3122,1256.8875,0.203249,-425.404801,-425.394277,-425.393333,-425.440129,38.378,-2098.6517672531,-2112.488968212,-2125.52986025,-1944.567559812 -gdb_104859,COC1(CO)CCC1C,2.20161,1.38402,1.10743,1.5764,81.89,-0.2351,0.0683,0.3034,1247.5666,0.203617,-425.403173,-425.392635,-425.391691,-425.438296,38.862,-2097.630182601,-2111.458598434,-2124.499490472,-1943.417335815 -gdb_104860,COC1(CO)CCC1O,2.20909,1.29557,1.19549,2.3095,74.77,-0.2417,0.0619,0.3036,1197.7568,0.180451,-461.331285,-461.321115,-461.320171,-461.366395,37.312,-1916.1865827601,-1928.468188908,-1940.323088936,-1775.0805164571 -gdb_104861,COC1(CO)COC1C,2.28072,1.3638,1.11371,2.341,74.8,-0.2412,0.0609,0.3022,1211.5396,0.179615,-461.325634,-461.315205,-461.314261,-461.36107,37.235,-1912.6405294011,-1924.759610718,-1936.6145107461,-1771.739031032 -gdb_104862,OCC1(CO)CCC1O,2.25093,1.22223,1.1303,3.3475,74.04,-0.242,0.0533,0.2953,1224.4625,0.181569,-461.337062,-461.32719,-461.326246,-461.371509,37.121,-1919.8117022531,-1932.280306083,-1944.1352061111,-1778.289597483 -gdb_104863,OCC1(CO)OCC1O,2.18889,1.2647,1.20901,1.1769,66.55,-0.2452,0.0532,0.2985,1165.4812,0.157789,-497.261756,-497.252096,-497.251152,-497.296737,35.304,-1736.2232766501,-1747.047179391,-1757.7160874091,-1608.1511997861 -gdb_104864,CCC1(CCC=C1)CC,2.1202,1.34176,1.06174,0.1144,93.72,-0.234,0.0274,0.2614,1325.5488,0.229278,-352.378426,-352.368469,-352.367525,-352.412966,38.401,-2355.11030299,-2371.0816620581,-2385.308546106,-2187.672704029 -gdb_104865,CCC1(COC=N1)CC,2.05443,1.50041,1.14882,1.276,81.84,-0.2462,0.0245,0.2706,1215.0644,0.194087,-404.374755,-404.365066,-404.364122,-404.409695,35.717,-2067.8693132581,-2081.3419314881,-2093.789827521,-1920.1750299641 -gdb_104866,CCC1(C=CCO1)CC,1.97598,1.54333,1.16225,1.3301,86.92,-0.2298,0.0184,0.2481,1232.2391,0.20452,-388.306341,-388.296399,-388.295455,-388.341165,37.208,-2173.543083876,-2187.7461225821,-2200.78701462,-2019.398635571 -gdb_104867,CCC1(CCC=C1)OC,2.25581,1.39601,1.1241,0.9496,87.27,-0.2428,0.0159,0.2586,1246.5072,0.204842,-388.298167,-388.288252,-388.287308,-388.333058,37.024,-2168.41382531,-2182.6338067591,-2195.674698797,-2014.3114201081 -gdb_104868,CCC1(CO)CCC=C1,2.21998,1.34336,1.07558,1.3641,86.77,-0.233,0.0307,0.2636,1269.7796,0.205668,-388.301906,-388.292038,-388.291094,-388.336663,37.197,-2170.760081461,-2185.009555833,-2198.050447871,-2016.573590053 -gdb_104869,CCC1(CO)COC=N1,2.08377,1.53172,1.17131,1.237,74.75,-0.2523,0.0149,0.2672,1158.1229,0.171346,-440.300674,-440.291491,-440.290547,-440.334826,33.989,-1885.0495861801,-1897.061990967,-1908.3238949901,-1749.9757638941 -gdb_104870,CCC1(CO)OCC=C1,2.124,1.58648,1.19107,1.7612,79.1,-0.237,0.0139,0.2509,1155.1013,0.18149,-424.231032,-424.221506,-424.220562,-424.265494,35.531,-1989.9527757461,-2002.639125199,-2014.494025227,-1848.696107283 -gdb_104871,CCC1(OC)OCC=C1,2.20645,1.53268,1.22666,2.1377,80,-0.2487,0.008,0.2567,1158.9512,0.180853,-424.232415,-424.222802,-424.221858,-424.266812,35.465,-1990.8206206931,-2003.452376863,-2015.307276891,-1849.523164145 -gdb_104872,COC1(CO)CCC=C1,2.38697,1.37823,1.12392,2.0853,79.6,-0.2414,0.0192,0.2606,1196.9483,0.182023,-424.22116,-424.211743,-424.210799,-424.255487,35.281,-1983.7580068981,-1996.512754832,-2008.36765486,-1842.4166247201 -gdb_104873,COC1(CO)OCC=C1,2.14682,1.60166,1.24864,3.7832,72.59,-0.2508,-0.0014,0.2494,1101.4456,0.157805,-460.152809,-460.143629,-460.142685,-460.186784,33.802,-1804.5339063901,-1815.65964096,-1826.328548978,-1676.086579144 -gdb_104874,C1CC(C=C1)(CO)CO,2.50751,1.25746,1.14606,2.6941,79.29,-0.2374,0.0115,0.2489,1199.8731,0.183439,-424.230215,-424.221164,-424.22022,-424.263864,34.866,-1989.440100893,-2002.4245171211,-2014.279417149,-1847.6732676131 -gdb_104875,C1C(N=CO1)(CO)CO,2.63382,1.32558,1.18649,2.9651,67.82,-0.2496,0.005,0.2546,1107.1426,0.148649,-476.223906,-476.2154,-476.214456,-476.257307,31.692,-1700.5437424191,-1711.203237802,-1721.279149815,-1578.113598974 -gdb_104876,C1C=CC(O1)(CO)CO,2.14074,1.61623,1.21223,1.0238,71.86,-0.2405,0.0112,0.2517,1099.2558,0.158416,-460.153105,-460.143919,-460.142975,-460.18745,33.949,-1804.719649054,-1815.84161857,-1826.510526588,-1676.5045001381 -gdb_104877,CCC1(CCCC1)CC,2.09974,1.29127,1.03947,0.0315,94.43,-0.2925,0.071,0.3634,1375.462,0.252943,-353.583822,-353.573295,-353.572351,-353.619439,40.032,-2483.65552164,-2501.0463060661,-2516.459182124,-2303.5227881001 -gdb_104878,CCC1(CCCO1)CC,1.78825,1.55773,1.13577,1.3531,88.07,-0.238,0.0799,0.3179,1288.1897,0.228752,-389.51401,-389.50375,-389.502806,-389.5493,38.584,-2303.514630483,-2319.2952268151,-2333.522110863,-2136.2916396001 -gdb_104879,CCC1(CCOC1)CC,2.11756,1.29414,1.04931,1.4733,87.59,-0.2455,0.0752,0.3206,1333.6959,0.22934,-389.504496,-389.49437,-389.493426,-389.539799,38.154,-2297.5445098571,-2313.4091923951,-2327.636076443,-2130.3296765911 -gdb_104880,CCC1(COCO1)CC,2.1092,1.5259,1.14642,1.2597,80.56,-0.2505,0.0776,0.3281,1218.0536,0.20515,-425.437242,-425.427321,-425.426377,-425.472043,36.745,-2119.0087867221,-2133.2243756081,-2146.265267646,-1964.5938820381 -gdb_104881,CCC1(OCCO1)CC,1.97036,1.57174,1.15166,0.8958,81.06,-0.2453,0.0823,0.3276,1229.7773,0.204746,-425.444383,-425.434391,-425.433446,-425.479356,37.005,-2123.4898284911,-2137.6608642381,-2150.701128767,-1969.1828553551 -gdb_104882,CCC1(CCCC1)OC,2.24176,1.29878,1.09561,0.9795,88.25,-0.2426,0.0819,0.3245,1308.76,0.229063,-389.504875,-389.494793,-389.493849,-389.54003,38.344,-2297.7823357681,-2313.6746287021,-2327.90151275,-2130.4746311701 -gdb_104883,CCC1(CCCO1)OC,2.32114,1.41028,1.12137,0.5029,81.08,-0.2563,0.0814,0.3377,1236.9776,0.205239,-425.441536,-425.431626,-425.430681,-425.476461,36.773,-2121.7033103681,-2135.9258018531,-2148.966066382,-1967.3662168 -gdb_104884,CCC1(CCOC1)OC,2.34433,1.32434,1.11603,1.8454,81.18,-0.2388,0.076,0.3148,1247.9389,0.204871,-425.423536,-425.413457,-425.412512,-425.459057,36.875,-2110.4081483681,-2124.5245908321,-2137.564855361,-1956.445050164 -gdb_104885,CCC1(CCCC1)CO,2.1704,1.30751,1.05507,1.2882,87.62,-0.2628,0.0683,0.3312,1317.9933,0.229512,-389.507806,-389.497433,-389.496489,-389.543702,38.729,-2299.6215646471,-2315.3312524621,-2329.55813651,-2132.778844218 -gdb_104886,CCC1(CO)CCCO1,1.80495,1.59805,1.16489,2.6342,80.71,-0.2434,0.0747,0.3182,1223.2859,0.206165,-425.440495,-425.430877,-425.429933,-425.474797,36.621,-2121.0500734991,-2135.455797612,-2148.49668965,-1966.3220418241 -gdb_104887,CCC1(CO)CCOC1,2.28481,1.31253,1.0467,1.709,80.74,-0.2465,0.0688,0.3153,1273.0616,0.206074,-425.429545,-425.419703,-425.418758,-425.464374,36.794,-2114.1788499491,-2128.4440120461,-2141.4842765751,-1959.781515517 -gdb_104888,CCC1(CO)COCO1,2.0693,1.51334,1.14629,2.1155,73.53,-0.2592,0.0787,0.3379,1184.0461,0.182278,-461.362345,-461.352898,-461.351953,-461.396715,35.017,-1935.6770123001,-1948.412307455,-1960.266579974,-1794.106589337 -gdb_104889,CCC1(OCCO1)CO,2.32434,1.43329,1.19906,1.4042,74.36,-0.2433,0.0683,0.3116,1170.2973,0.181178,-461.362741,-461.352723,-461.351779,-461.398052,35.814,-1935.9255058641,-1948.3024933801,-1960.1573934081,-1794.9455688701 -gdb_104890,COC1(CCCC1)CO,2.25347,1.32413,1.10343,1.983,80.89,-0.2488,0.0803,0.3291,1253.9019,0.20628,-425.428989,-425.419363,-425.418419,-425.463632,36.561,-2113.8299549451,-2128.230658986,-2141.271551024,-1959.315903839 -gdb_104891,COC1(CO)CCCO1,2.12919,1.49171,1.18914,3.3058,73.89,-0.2443,0.0738,0.3181,1168.4065,0.182027,-461.360994,-461.351538,-461.350593,-461.395295,35.167,-1934.8292476411,-1947.5588952151,-1959.4131677341,-1793.215526557 -gdb_104892,COC1(CO)CCOC1,2.38429,1.36374,1.0899,2.9625,73.8,-0.2557,0.0751,0.3308,1202.4923,0.182344,-461.347777,-461.338345,-461.337401,-461.382325,34.973,-1926.5354611881,-1939.2801689781,-1951.1350690061,-1785.076734827 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-gdb_104937,CCC1(CN1)C#CC#N,2.85059,0.86092,0.71473,6.1475,88.58,-0.2667,-0.0418,0.2249,1564.5844,0.135382,-380.835239,-380.825957,-380.825012,-380.869965,33.25,-1718.075088861,-1727.3603395341,-1736.842628033,-1603.621839824 -gdb_104938,CCC1(CO1)C#CC#C,2.92742,0.86215,0.7188,1.6861,92.17,-0.2452,-0.0275,0.2178,1572.4529,0.132581,-384.617572,-384.607943,-384.606999,-384.652489,34.93,-1742.362197197,-1751.430329756,-1760.913245764,-1628.388992545 -gdb_104939,CCC1(CO1)C#CC#N,2.92105,0.86003,0.71695,4.8056,84.57,-0.2827,-0.0544,0.2283,1543.3129,0.122492,-400.716642,-400.707416,-400.706471,-400.751414,32.582,-1655.925342483,-1664.3571809161,-1673.24647341,-1548.238522993 -gdb_104940,COC1(CC1)C#CC#C,3.11977,0.86066,0.72891,1.1404,93.43,-0.2324,-0.0217,0.2108,1552.567,0.132707,-384.608718,-384.599167,-384.598223,-384.643369,34.921,-1736.8062325111,-1745.923310772,-1755.40622678,-1622.6661104651 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-gdb_104969,OCC1(CO1)C(=O)C#N,2.53397,1.36544,1.0802,4.2528,63.36,-0.2886,-0.0984,0.1903,1105.3339,0.098421,-473.803465,-473.794553,-473.793608,-473.837905,30.897,-1437.3984707781,-1444.2489865311,-1451.9522870151,-1342.362232728 -gdb_104970,CCC1(CC1)C(=O)C=O,1.92818,1.63155,1.0743,1.6505,77,-0.2486,-0.0918,0.1569,1184.8594,0.156712,-423.03726,-423.027617,-423.026672,-423.072564,34.642,-1868.7017217121,-1879.5375471241,-1890.2058276331,-1741.3443775991 -gdb_104971,CCC1(CN1)C(=O)C=O,1.84493,1.51338,1.30861,2.3863,72.76,-0.2412,-0.0859,0.1554,1125.905,0.144606,-439.071299,-439.061472,-439.060528,-439.107057,34.166,-1741.4573292191,-1751.288512722,-1761.364424735,-1620.762248159 -gdb_104972,CCC1(CO1)C(=O)C=O,2.53592,1.38717,1.03543,1.5547,69.7,-0.2534,-0.095,0.1583,1173.1375,0.13231,-458.957477,-458.947979,-458.947035,-458.99243,33.262,-1682.3039383161,-1691.453019536,-1700.9359355441,-1567.841276644 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-gdb_104989,CC(C#C)C1(CO)CC1,2.2963,1.28565,1.03423,1.7909,84.08,-0.2543,0.0551,0.3094,1262.0028,0.179911,-387.039024,-387.028757,-387.027813,-387.074204,38.446,-2006.141880437,-2018.3638732301,-2030.218773258,-1865.5917871081 -gdb_104990,CC(C#C)C1(CO)CN1,2.58891,1.30663,1.00373,2.0167,79.93,-0.2498,0.0397,0.2896,1227.8413,0.169398,-403.084561,-403.074734,-403.07379,-403.119121,36.914,-1886.1125864261,-1897.7215029261,-1908.983406949,-1751.5508114841 -gdb_104991,CC(C#C)C1(CO)CO1,2.95668,1.13151,0.97182,1.5404,76.43,-0.2593,0.0452,0.3045,1266.9552,0.156386,-422.966479,-422.956723,-422.955778,-423.001144,36.304,-1824.2860071831,-1835.0509240781,-1845.7192045871,-1696.5276848191 -gdb_104992,CC(C#N)C1(CO)CC1,2.23529,1.26873,1.06761,3.2198,78.55,-0.2821,0.037,0.319,1234.984,0.169965,-403.150192,-403.140395,-403.139451,-403.185071,36.151,-1927.296629605,-1938.9243713751,-1950.186275398,-1792.935030034 -gdb_104993,CC(C#N)C1(CO)CN1,2.58765,1.31672,1.00793,1.9657,74.79,-0.2636,0.0207,0.2842,1201.3783,0.159018,-419.192167,-419.182632,-419.181688,-419.226737,34.945,-1805.032148536,-1815.9351174111,-1826.604025429,-1676.8540226511 -gdb_104994,CC(C#N)C1(CO)CO1,2.94923,1.1403,0.97975,2.7636,71.38,-0.2787,0.0259,0.3046,1237.5426,0.14607,-439.074209,-439.064773,-439.063829,-439.108765,34.279,-1743.283380409,-1753.3599199311,-1763.435831944,-1621.834033531 -gdb_104995,CCC1(CC1)C(C)C#C,2.27851,1.24619,1.02278,0.6261,90.94,-0.2554,0.0543,0.3097,1322.7655,0.20333,-351.116727,-351.106263,-351.105319,-351.151935,39.759,-2191.2344451131,-2205.1105516301,-2218.151443668,-2037.586983936 -gdb_104996,CCC1(CC1)C(C)C#N,2.2721,1.25886,1.03282,3.998,85.62,-0.2818,0.0364,0.3182,1293.1068,0.193078,-367.226005,-367.215867,-367.214923,-367.261132,37.683,-2111.203202271,-2124.3946964691,-2136.842592502,-1963.882286832 -gdb_104997,CCC1(CC1)C(N)C#N,2.32358,1.25947,1.03796,2.8381,82.5,-0.2675,0.0275,0.295,1268.6722,0.182311,-383.270244,-383.260218,-383.259274,-383.305315,37.189,-1990.3594015781,-2002.7319965311,-2014.586896559,-1849.3807196021 -gdb_104998,CCC1(CC1)C(O)C#C,2.3507,1.247,1.03382,1.3155,83.85,-0.266,0.0329,0.2989,1278.5918,0.179751,-387.041409,-387.031152,-387.030208,-387.076608,38.487,-2007.6384894021,-2019.8667572851,-2031.721657313,-1867.1003187441 -gdb_104999,CCC1(CC1)C(O)C#N,2.34467,1.25628,1.0452,3.6542,78.7,-0.2931,0.0136,0.3067,1249.623,0.169433,-403.148389,-403.138482,-403.137538,-403.183442,36.427,-1926.1652308781,-1937.7239466581,-1948.985850681,-1791.9128178731 -gdb_105000,CCC1(CN1)C(C)C#N,2.34824,1.27603,1.02266,5.4261,82.21,-0.2537,0.0401,0.2938,1272.4315,0.181822,-383.266192,-383.256201,-383.255257,-383.301194,36.763,-1987.81673511,-2000.211292878,-2012.066192906,-1846.794755013 -gdb_105001,CCC1(CN1)C(N)C#N,1.88743,1.67984,1.03608,3.3006,78.89,-0.2536,0.0292,0.2828,1207.6678,0.171354,-399.3109,-399.301159,-399.300215,-399.345569,36.094,-1867.267236138,-1878.929490903,-1890.191394926,-1732.4136695111 -gdb_105002,CCC1(CN1)C(O)C#C,2.41858,1.27323,1.02067,1.8232,80.45,-0.2416,0.0341,0.2757,1257.6656,0.168371,-403.080989,-403.070797,-403.069852,-403.116472,37.654,-1883.871124278,-1895.2509999931,-1906.5122765071,-1749.888540143 -gdb_105003,CCC1(CN1)C(O)C#N,1.90905,1.6964,1.04337,4.8228,74.94,-0.2726,0.021,0.2936,1182.0154,0.15869,-419.191714,-419.182242,-419.181298,-419.22624,34.92,-1804.747886959,-1815.690388901,-1826.3592969191,-1676.5421506781 -gdb_105004,CCC1(CO1)C(C)C#C,2.21504,1.18205,1.07107,1.1758,83.64,-0.2568,0.0486,0.3054,1300.824,0.179337,-387.043919,-387.033607,-387.032663,-387.079286,38.154,-2009.2135369921,-2021.4072918801,-2033.262191908,-1868.7807878461 -gdb_105005,CCC1(CO1)C(C)C#N,2.23117,1.1846,1.0773,2.3213,78.58,-0.2806,0.0296,0.3102,1274.0628,0.169121,-403.152041,-403.142086,-403.141142,-403.187229,36.068,-1928.4568937461,-1939.985489094,-1951.247393117,-1794.289194456 -gdb_105006,CCC1(CO1)C(N)C#N,2.32011,1.35381,0.97364,3.4098,75.35,-0.2675,0.0244,0.2919,1250.5292,0.158532,-419.195307,-419.185644,-419.1847,-419.229919,35.408,-1807.0025267961,-1817.8251745191,-1828.4940825371,-1678.850756289 -gdb_105007,CCC1(CO1)C(O)C#C,2.44422,1.26806,1.03599,1.7031,76.81,-0.2562,0.0259,0.2821,1238.0827,0.155625,-422.964444,-422.954339,-422.953395,-422.999756,36.924,-1823.0090263681,-1833.554942622,-1844.2238506401,-1695.656702327 -gdb_105008,CCC1(CO1)C(O)C#N,2.45283,1.28354,1.04119,4.0379,71.78,-0.2802,0.0052,0.2855,1209.2423,0.145312,-439.070321,-439.060584,-439.05964,-439.105497,34.859,-1740.8436254171,-1750.73128473,-1760.8071967431,-1619.783334119 -gdb_105009,CNC1(CC1)C(N)C#N,1.96489,1.42427,1.19841,3.4057,79.08,-0.2341,0.0341,0.2682,1183.9764,0.171051,-399.307212,-399.297287,-399.296343,-399.341959,36.607,-1864.952982946,-1876.499776055,-1887.761680078,-1730.148362021 -gdb_105010,CNC1(CC1)C(O)C#N,2.00456,1.37478,1.24421,2.8593,75.63,-0.2368,0.0104,0.2471,1159.6937,0.157857,-419.184767,-419.174879,-419.173935,-419.219741,36.017,-1800.3885819361,-1811.070040134,-1821.738948152,-1672.463969687 -gdb_105011,COC1(CC1)C(C)C#C,2.00184,1.36968,1.23783,0.6429,84.04,-0.2437,0.0482,0.2919,1203.6869,0.178947,-387.032112,-387.02171,-387.020766,-387.067354,38.453,-2001.804538229,-2013.9418173071,-2025.796717335,-1861.2933504581 -gdb_105012,COC1(CC1)C(C)C#N,2.00956,1.38883,1.24496,3.0073,78.91,-0.2647,0.0304,0.2951,1175.9141,0.168746,-403.141479,-403.131431,-403.130487,-403.176571,36.337,-1921.8291436881,-1933.2993806991,-1944.561284722,-1787.6012035341 -gdb_105013,COC1(CC1)C(N)C#N,2.22089,1.33309,1.13432,3.8892,75.82,-0.2593,0.0299,0.2892,1190.4228,0.158149,-419.18073,-419.170874,-419.16993,-419.215675,35.724,-1797.8553281031,-1808.5568665891,-1819.225774607,-1669.912518093 -gdb_105014,COC1(CC1)C(O)C#C,2.18622,1.34615,1.15693,0.6609,77.2,-0.2454,0.0331,0.2785,1188.2748,0.15532,-422.952748,-422.942526,-422.941581,-422.988229,37.178,-1815.6696811041,-1826.142178805,-1836.810459314,-1688.423406084 -gdb_105015,COC1(CC1)C(O)C#N,2.05964,1.47864,1.10146,3.6165,72.18,-0.2676,0.0089,0.2765,1169.2735,0.145046,-439.05954,-439.049749,-439.048805,-439.094613,35.122,-1734.0784508881,-1743.9322247151,-1754.008136728,-1612.9535261631 -gdb_105016,NC(C#N)C1(CO)CC1,2.51405,1.32935,0.99863,1.2581,75.63,-0.2606,0.0152,0.2757,1205.1398,0.159838,-419.19591,-419.186578,-419.185634,-419.229963,34.91,-1807.380914723,-1818.411267925,-1829.080175943,-1678.878366685 -gdb_105017,NC(C#N)C1(CO)CN1,1.96883,1.44062,1.31276,4.5655,71.64,-0.2527,0.0184,0.2712,1108.2929,0.147992,-435.231719,-435.22232,-435.221376,-435.265909,34.631,-1681.24721316,-1691.3463430061,-1701.422255019,-1559.208007822 -gdb_105018,NC(C#N)C1(CO)CO1,2.63784,1.30911,1.03083,4.2787,67.78,-0.2573,0.0192,0.2765,1162.2317,0.135365,-455.114265,-455.104941,-455.103997,-455.14894,33.738,-1619.814709569,-1629.072349846,-1638.555265854,-1504.817410229 -gdb_105019,OCC1(CC1)C(O)C#C,2.10427,1.37619,1.26329,2.3154,76.81,-0.2651,0.0347,0.2998,1142.1957,0.157281,-422.965891,-422.956314,-422.95537,-422.999978,36.367,-1823.9170318911,-1834.7942728971,-1845.463180915,-1695.796009325 -gdb_105020,OCC1(CC1)C(O)C#N,2.53012,1.35985,1.01735,6.1957,71.95,-0.2774,0.0237,0.3011,1176.1891,0.146421,-439.07153,-439.062172,-439.061227,-439.105864,34.541,-1741.6022837981,-1751.7277690221,-1761.803053526,-1620.0136299221 -gdb_105021,OCC1(CN1)C(O)C#C,1.97938,1.726,1.06863,1.3876,73.26,-0.2624,0.0272,0.2896,1137.8805,0.146114,-439.010337,-439.001036,-439.000091,-439.044308,35.14,-1703.203125561,-1713.364378798,-1723.439663302,-1581.3866859181 -gdb_105022,OCC1(CN1)C(O)C#N,1.98048,1.76667,1.08305,3.9669,68.07,-0.2804,0.0083,0.2887,1106.9902,0.135657,-455.117202,-455.108229,-455.107285,-455.151004,33.135,-1621.6577035021,-1631.1355994381,-1640.6185154461,-1506.112588805 -gdb_105023,OCC1(CO1)C(O)C#C,2.37885,1.36961,0.98931,0.3399,69.23,-0.2656,0.0233,0.2889,1190.545,0.133192,-458.891324,-458.881987,-458.881043,-458.925436,34.779,-1640.7923354391,-1650.042445608,-1659.525361616,-1525.801938698 -gdb_105024,OCC1(CO1)C(O)C#N,2.43935,1.30406,1.07044,3.7256,64.67,-0.28,0.0029,0.283,1148.7401,0.122218,-474.992875,-474.983555,-474.982611,-475.027418,33.243,-1555.9123305541,-1564.283928123,-1573.173848126,-1447.5697641591 -gdb_105025,CC(C=O)C1(CO)CC1,2.15632,1.3098,1.0462,3.7572,78.73,-0.2469,-0.024,0.2229,1252.9558,0.179733,-424.214221,-424.203943,-424.202999,-424.25,37.328,-1979.4037219471,-1991.618184632,-2003.47308466,-1838.973482837 -gdb_105026,CC(C=O)C1(CO)CN1,2.65217,1.19955,0.9381,2.4162,75.06,-0.2524,-0.0449,0.2075,1279.3096,0.169133,-440.258677,-440.248858,-440.247914,-440.293987,35.831,-1858.6960907071,-1870.30939977,-1881.571303793,-1724.348923843 -gdb_105027,CC(C=O)C1(CO)CO1,2.89304,1.07137,0.93798,1.3294,71.59,-0.2516,-0.0305,0.2211,1297.3537,0.156203,-460.143597,-460.133733,-460.132789,-460.179182,35.301,-1798.7532934821,-1809.4498118961,-1820.1187199141,-1671.3162557261 -gdb_105028,CCC1(CC1)C(C)C=O,2.09235,1.25748,1.05288,2.5946,85.49,-0.2487,-0.026,0.2228,1313.5574,0.203253,-388.292384,-388.281894,-388.280949,-388.328332,38.607,-2164.7849407631,-2178.6441045371,-2191.684369066,-2011.3458125741 -gdb_105029,CCC1(CC1)C(O)C=O,2.09707,1.31347,1.08641,2.248,78.86,-0.2637,-0.038,0.2257,1248.7091,0.18013,-424.224876,-424.214947,-424.214003,-424.260036,36.725,-1986.0898303421,-1998.5232936681,-2010.378193696,-1845.2711631611 -gdb_105030,CCC1(CC1)N(C)C=O,2.03972,1.30454,1.11038,3.84,82.93,-0.2372,0.0293,0.2665,1268.4888,0.192782,-404.365128,-404.354893,-404.353948,-404.400456,37.377,-2061.8282841151,-2074.9582824311,-2087.405550955,-1914.3774743131 -gdb_105031,CCC1(CN1)C(O)C=O,2.501,1.23309,0.98427,2.5927,75.35,-0.2523,-0.0341,0.2182,1270.1071,0.168974,-440.266978,-440.257213,-440.256269,-440.302104,35.769,-1863.905042916,-1875.552237465,-1886.814141488,-1729.442414396 -gdb_105032,CCC1(CO1)C(C)C=O,2.19747,1.12391,1.07947,1.9387,78.56,-0.2511,-0.0314,0.2197,1310.239,0.179025,-424.219719,-424.209285,-424.20834,-424.256307,37.116,-1982.8537664291,-1994.9703377101,-2006.8246102291,-1842.9311821 -gdb_105033,CCC1(CO1)C(O)C=O,2.54999,1.23053,0.98789,1.2039,71.83,-0.266,-0.0422,0.2238,1252.4762,0.156024,-460.149385,-460.139636,-460.138692,-460.184718,35.139,-1802.3853155741,-1813.153997523,-1823.822905541,-1674.79014555 -gdb_105034,CN(C=O)C1(CC1)CO,2.1317,1.29116,1.08579,2.7372,75.99,-0.241,0.0238,0.2648,1230.7453,0.169386,-440.28577,-440.275748,-440.274804,-440.320924,36.125,-1875.6971920441,-1887.18311678,-1898.445020803,-1741.252133776 -gdb_105035,COC1(CC1)C(C)C=O,2.2313,1.13593,1.11756,3.1436,79.13,-0.2298,-0.0156,0.2142,1287.1286,0.178748,-424.207369,-424.196873,-424.195929,-424.243855,37.38,-1975.1040302791,-1987.1816960021,-1999.03659603,-1835.117440032 -gdb_105036,COC1(CC1)C(O)C=O,2.30409,1.32112,1.15719,1.8975,72.07,-0.2513,-0.0351,0.2161,1172.0009,0.155974,-460.140604,-460.130849,-460.129904,-460.175586,35.269,-1796.8751590451,-1807.6400759401,-1818.3083564491,-1669.059733362 -gdb_105037,OCC1(CC1)C(O)C=O,1.99295,1.48071,1.36768,2.0949,71.47,-0.2533,-0.0422,0.211,1094.9845,0.157895,-460.14633,-460.13709,-460.136146,-460.180269,34.43,-1800.4682755791,-1811.5563596091,-1822.225267627,-1671.998358009 -gdb_105038,OCC1(CN1)C(O)C=O,3.22131,1.10237,0.91513,2.8382,68.2,-0.2506,-0.0353,0.2153,1262.4982,0.145533,-476.190334,-476.180722,-476.179778,-476.225147,34.55,-1679.4770102711,-1689.4424807001,-1699.5183927131,-1557.932909534 -gdb_105039,OCC1(CO1)C(O)C=O,2.45161,1.37274,1.02034,1.0557,64.25,-0.266,-0.0496,0.2164,1159.7104,0.132723,-496.069562,-496.060108,-496.059164,-496.104491,33.717,-1615.9624318181,-1625.138495925,-1634.621411933,-1501.228686258 -gdb_105040,CC1(CC1)C2(CC2)CO,2.51211,1.325,1.03822,1.4128,85.16,-0.2382,0.0731,0.3112,1260.3958,0.204913,-388.254989,-388.245316,-388.244372,-388.288949,38.048,-2141.3192417081,-2155.6910803351,-2168.731972373,-1986.6326256271 -gdb_105041,CC1(CC1)C1(CO)CN1,2.62249,1.24369,1.11611,2.9681,81.07,-0.2439,0.0676,0.3115,1226.2751,0.193895,-404.307876,-404.298431,-404.297487,-404.342034,36.648,-2025.9021388471,-2039.5278692731,-2051.975765306,-1877.7171435151 -gdb_105042,CC1(CC1)C1(CO)CO1,2.66035,1.26741,1.12462,1.8732,77.47,-0.2592,0.0825,0.3417,1202.6815,0.181172,-424.19297,-424.183591,-424.182647,-424.226836,36.029,-1966.0685281881,-1978.8471214641,-1990.702021492,-1824.4378643611 -gdb_105043,CC1(CN1)C1(CO)CC1,2.59292,1.23462,1.10262,1.8959,81.41,-0.2426,0.0711,0.3137,1234.3449,0.193487,-404.30516,-404.295437,-404.294493,-404.339616,37.182,-2024.197824403,-2037.6491073271,-2050.09700336,-1876.199826753 -gdb_105044,CC1(CN1)C1(CO)CN1,2.66472,1.26618,1.10962,3.8407,77.75,-0.2407,0.0663,0.3071,1203.7488,0.182622,-420.349276,-420.339958,-420.339014,-420.383754,35.685,-1903.276840103,-1916.0930839191,-1927.947983947,-1761.670021618 -gdb_105045,CC1(CN1)C1(CO)CO1,2.671,1.25264,1.15179,3.1888,74.15,-0.2436,0.0706,0.3142,1181.3275,0.169776,-440.23336,-440.224044,-440.2231,-440.267364,35.204,-1842.809445354,-1854.738391444,-1866.000295467,-1707.642751736 -gdb_105046,CC1(CO1)C1(CO)CC1,2.63676,1.2412,1.101,1.7691,77.64,-0.2615,0.0646,0.3261,1214.3079,0.180567,-424.189189,-424.179539,-424.178595,-424.223522,36.553,-1963.6959166591,-1976.304454996,-1988.159355024,-1822.358299535 -gdb_105047,CC1(CO1)C1(CO)CN1,2.6444,1.23818,1.14862,3.4824,74.1,-0.2504,0.0655,0.3159,1184.4013,0.1697,-440.231808,-440.222466,-440.221522,-440.266459,35.146,-1841.8355513861,-1853.748182242,-1865.010086265,-1707.074856091 -gdb_105048,CC1(CO1)C1(CO)CO1,2.68685,1.26329,1.15495,2.6759,70.39,-0.2603,0.0736,0.334,1161.2671,0.156819,-460.116353,-460.107058,-460.106114,-460.150503,34.592,-1781.6574382861,-1792.711009321,-1803.379917339,-1653.319925115 -gdb_105049,CCC1(CC1)C2(CC2)C,2.41859,1.32166,1.02134,0.136,92.02,-0.2395,0.0871,0.3267,1323.2456,0.228459,-352.330907,-352.32106,-352.320116,-352.365175,39.269,-2325.2917028191,-2341.3320878771,-2355.558971925,-2157.6834214101 -gdb_105050,CCC1(CC1)C1(C)CO1,2.56767,1.23808,1.09747,1.859,84.72,-0.2602,0.0885,0.3487,1270.4579,0.203878,-388.266133,-388.256171,-388.255227,-388.300964,37.907,-2148.3122020041,-2162.5026905301,-2175.543582568,-1994.1721462621 -gdb_105051,CCC1(CC1)C2(CC2)O,2.4791,1.33558,1.02826,1.3733,85.21,-0.2412,0.0746,0.3158,1275.2371,0.204535,-388.260289,-388.250611,-388.249667,-388.294547,38.199,-2144.6450394081,-2159.0137404901,-2172.054632528,-1990.1454210091 -gdb_105052,CCC1(CN1)C1(C)CN1,2.54171,1.21851,1.12075,3.1245,84.89,-0.2353,0.0681,0.3035,1268.4699,0.20535,-384.420874,-384.410927,-384.409983,-384.456205,37.741,-2084.5384623341,-2098.7377359861,-2111.778628024,-1930.351970926 -gdb_105053,CCC1(CN1)C1(C)CO1,2.5339,1.24353,1.13455,2.3621,81.4,-0.2375,0.0718,0.3093,1244.5865,0.192606,-404.307309,-404.297403,-404.296459,-404.342643,37.014,-2025.546341244,-2038.882790021,-2051.330686054,-1878.099296496 -gdb_105054,CCC1(CN1)C1(O)CC1,2.61245,1.25805,1.09372,2.3625,81.55,-0.2371,0.0718,0.3089,1246.6663,0.192872,-404.306963,-404.297134,-404.29619,-404.341799,37.533,-2025.32922313,-2038.7139901001,-2051.161886133,-1877.5696789 -gdb_105055,CCC1(CO1)C1(C)CC1,2.58862,1.25449,1.10996,1.6829,84.83,-0.2604,0.0908,0.3513,1265.4083,0.203933,-388.267887,-388.257943,-388.256999,-388.302594,37.882,-2149.41285279,-2163.6146364781,-2176.655528516,-1995.194985932 -gdb_105056,CCC1(CO1)C1(C)CN1,2.61183,1.20931,1.13608,2.4597,81.2,-0.2446,0.0767,0.3213,1248.3645,0.192533,-404.30553,-404.295673,-404.294729,-404.340354,37.092,-2024.430002733,-2037.7971994511,-2050.245095484,-1876.662928395 -gdb_105057,CCC1(CO1)C1(C)CO1,2.54455,1.37852,1.03834,0.1389,77.81,-0.2586,0.0791,0.3377,1232.8417,0.180238,-424.188964,-424.179403,-424.178459,-424.223503,36.122,-1963.5547271341,-1976.219113772,-1988.0740138,-1822.346376864 -gdb_105058,CCC1(CO1)C1(O)CC1,2.66596,1.26966,1.10515,1.5318,77.76,-0.2539,0.0707,0.3245,1222.6237,0.180134,-424.191818,-424.182112,-424.181168,-424.226275,36.812,-1965.3456378201,-1977.9190356531,-1989.7739356811,-1824.085831812 -gdb_105059,CC1(CC1)C2(CC2)OC,2.36965,1.4833,1.09177,1.0759,85.74,-0.225,0.0859,0.3109,1228.7565,0.203919,-388.248334,-388.2385,-388.237556,-388.283351,37.909,-2137.1431693131,-2151.413978991,-2164.454871029,-1983.119830245 -gdb_105060,COC1(CC1)C1(C)CN1,2.52225,1.34612,1.15573,2.1369,81.82,-0.233,0.0733,0.3063,1204.7069,0.19216,-404.292136,-404.282245,-404.281301,-404.327183,37.283,-2016.0251471871,-2029.3710085991,-2041.818904632,-1868.3980073561 -gdb_105061,COC1(CC1)C1(C)CO1,2.58465,1.35334,1.15197,1.6384,78.11,-0.2354,0.0824,0.3177,1186.6116,0.179588,-424.178608,-424.168839,-424.167895,-424.213327,36.48,-1957.0562439301,-1969.590108696,-1981.445008724,-1815.96084528 -gdb_105062,COC1(CC1)C2(CC2)O,2.16705,1.54695,1.26661,1.4306,78.41,-0.2355,0.0705,0.306,1134.3403,0.179447,-424.176566,-424.166624,-424.16568,-424.211522,37.249,-1955.7748705521,-1968.200176261,-1980.055076289,-1814.828191535 -gdb_105063,C1CC1(CO)C2(CC2)O,2.58097,1.33823,1.04107,2.3277,78.51,-0.24,0.0672,0.3072,1214.3889,0.180903,-424.183439,-424.173893,-424.172949,-424.217643,37.003,-1960.0877399091,-1972.7615391821,-1984.61643921,-1818.669174124 -gdb_105064,OCC1(CN1)C1(O)CC1,2.6975,1.26687,1.11796,1.962,74.53,-0.24,0.0641,0.3041,1181.3995,0.169757,-440.233271,-440.223751,-440.222807,-440.267381,36.093,-1842.753597053,-1854.554531307,-1865.81643533,-1707.6534193891 -gdb_105065,OCC1(CO1)C1(O)CC1,2.74271,1.27677,1.12096,1.2492,70.41,-0.2604,0.0607,0.3211,1161.0216,0.157204,-460.115922,-460.106721,-460.105776,-460.149792,35.013,-1781.3869819071,-1792.499538788,-1803.167819297,-1652.873766216 -gdb_105066,CC1CC1C1(CO)CC1,2.49143,1.13476,1.06515,1.4225,85.5,-0.24,0.0737,0.3137,1310.1354,0.204716,-388.255641,-388.245625,-388.24468,-388.290723,37.961,-2141.7283775761,-2155.8849806161,-2168.925245145,-1987.7458265931 -gdb_105067,CC1CC1C1(CO)CN1,2.89241,1.09965,0.94802,3.1448,81.81,-0.2418,0.0703,0.3121,1338.9192,0.194529,-404.303601,-404.29421,-404.293266,-404.338161,36.149,-2023.2195378721,-2036.8791537841,-2049.327049817,-1875.2868011581 -gdb_105068,CC1CC1C1(CO)CO1,2.64032,1.12309,1.05709,2.0993,77.71,-0.2561,0.0732,0.3293,1277.1459,0.181237,-424.186954,-424.177493,-424.176549,-424.22181,35.735,-1962.2934340441,-1975.0205715821,-1986.8754716101,-1821.2840041271 -gdb_105069,OCC1(CC1)N1CC1C,2.4864,1.19172,1.10689,0.8682,82.66,-0.2118,0.068,0.2798,1259.892,0.192556,-404.289966,-404.280109,-404.279165,-404.324771,37.301,-2014.663452657,-2028.0306493751,-2040.478545408,-1866.884455648 -gdb_105070,CC1NC1C1(CO)CC1,2.53036,1.15073,1.07173,1.299,82.16,-0.2401,0.0735,0.3136,1283.4696,0.193414,-404.301463,-404.291584,-404.29064,-404.336422,37.108,-2021.8779236301,-2035.2313151501,-2047.679211183,-1874.1955630071 -gdb_105071,CC1NC1C1(CO)CN1,2.78269,1.1276,1.0059,4.0091,78.41,-0.2406,0.0614,0.302,1288.4763,0.182902,-420.347865,-420.338504,-420.33756,-420.382583,35.444,-1902.3914249041,-1915.1806858331,-1927.035585861,-1760.935208579 -gdb_105072,CC1NC1C1(CO)CO1,2.88585,1.12731,1.06064,2.5656,74.96,-0.2526,0.0654,0.3181,1248.2444,0.170186,-440.232692,-440.223452,-440.222508,-440.266777,34.758,-1842.390269342,-1854.3669061161,-1865.628810139,-1707.274403953 -gdb_105073,CC1OC1C1(CO)CC1,2.58199,1.16479,1.07185,0.5736,78.34,-0.2481,0.0714,0.3195,1259.7216,0.180434,-424.185569,-424.175728,-424.174784,-424.220795,36.42,-1961.4243340791,-1973.9130181971,-1985.767918225,-1820.647082492 -gdb_105074,CC1OC1C1(CO)CN1,2.70285,1.15182,1.05817,3.5458,74.56,-0.2475,0.0634,0.3108,1244.951,0.169834,-440.231209,-440.221862,-440.220918,-440.26599,34.832,-1841.4596734951,-1853.369166806,-1864.631070829,-1706.7805543701 -gdb_105075,CC1OC1C1(CO)CO1,2.68692,1.15179,1.07331,2.5917,70.8,-0.2639,0.0695,0.3334,1226.8598,0.156808,-460.114435,-460.10508,-460.104136,-460.149271,34.349,-1780.4538760241,-1791.4697965191,-1802.138704537,-1652.5468340271 -gdb_105076,CCC1(CC1)C1CC1C,2.37569,1.13336,1.05071,0.1258,92.32,-0.2415,0.0856,0.3271,1372.5938,0.228305,-352.33141,-352.321218,-352.320274,-352.366692,39.18,-2325.607339846,-2341.4312342991,-2355.658118347,-2158.6353525631 -gdb_105077,CCC1(CC1)C1CC1O,3.06839,1.09576,0.92211,1.5227,85.73,-0.2429,0.0732,0.3161,1372.0563,0.204758,-388.25675,-388.246856,-388.245912,-388.291731,37.881,-2142.4242850571,-2156.6574441951,-2169.698336233,-1988.3783556651 -gdb_105078,CCC1(CC1)C1CN1C,2.46139,1.16053,1.06283,1.414,89.22,-0.2173,0.0854,0.3026,1331.1923,0.21667,-368.36335,-368.353346,-368.352401,-368.398329,38.154,-2197.0458059621,-2212.0984918541,-2225.731752388,-2036.2610574191 -gdb_105079,CCC1(CC1)C1OC1C,2.60603,1.1593,1.00492,1.8689,85.33,-0.2556,0.0881,0.3437,1337.0624,0.204074,-388.265594,-388.255564,-388.25462,-388.300796,37.608,-2147.9739746531,-2162.1217925671,-2175.162684605,-1994.0667247501 -gdb_105080,CCC1(CC1)N1CC1C,2.3894,1.19724,1.09488,1.274,89.87,-0.2083,0.0872,0.2955,1316.3522,0.215978,-368.366774,-368.356669,-368.355725,-368.401981,38.567,-2199.1943967781,-2214.1837042611,-2227.817592304,-2038.552720287 -gdb_105081,CCC1(CN1)C1CN1C,2.49556,1.16188,1.06811,2.7715,85.7,-0.2195,0.0709,0.2904,1309.5517,0.20514,-384.406221,-384.396258,-384.395314,-384.441654,37.347,-2075.3435729571,-2089.5328064651,-2102.573698503,-1921.2210874671 -gdb_105082,CCC1(CN1)C1NC1C,2.43651,1.1498,1.06702,0.4775,85.42,-0.2376,0.074,0.3117,1322.6216,0.205515,-384.420974,-384.410986,-384.410042,-384.45665,37.468,-2084.601213234,-2098.774759017,-2111.815651055,-1930.6312124311 -gdb_105083,CCC1(CN1)C1OC1C,2.85217,1.08555,1.01944,3.014,82.38,-0.2386,0.0691,0.3076,1333.6035,0.193024,-404.305688,-404.295909,-404.294965,-404.340491,36.578,-2024.529149155,-2037.9452915751,-2050.393187608,-1876.748897128 -gdb_105084,CCC1(CO1)C1CC1C,2.47723,1.12623,1.05256,1.7893,85.03,-0.2515,0.0813,0.3328,1336.3434,0.204123,-388.261157,-388.251163,-388.250218,-388.296451,37.61,-2145.1897172201,-2159.3601254581,-2172.400389987,-1991.340198145 -gdb_105085,CCC1(CO1)C1CC1O,2.7652,1.2128,1.08789,2.6472,77.83,-0.2316,0.0817,0.3133,1238.4243,0.181074,-424.190706,-424.181322,-424.180377,-424.224885,35.905,-1964.647847812,-1977.4233035431,-1989.2775760621,-1823.213594302 -gdb_105086,CCC1(CO1)C1CN1C,2.72529,1.2252,1.05469,1.5542,82.04,-0.2216,0.0887,0.3103,1270.3093,0.192656,-404.296677,-404.286957,-404.286013,-404.331159,36.465,-2018.8746655561,-2032.327831007,-2044.77572704,-1870.89298314 -gdb_105087,CCC1(CO1)C1NC1C,2.82237,1.117,1.04377,2.6496,82.26,-0.2443,0.0715,0.3158,1314.2419,0.193081,-404.308042,-404.298281,-404.297337,-404.342745,36.575,-2026.0063053411,-2039.433742923,-2051.8816389561,-1878.163302414 -gdb_105088,CCC1(CO1)C1OC1C,2.91438,1.10456,1.04782,2.1756,78.48,-0.2598,0.0831,0.3429,1297.587,0.18012,-424.191924,-424.182183,-424.181239,-424.226831,35.909,-1965.412153774,-1977.963588792,-1989.8184888201,-1824.434726816 -gdb_105089,OCC1(CC1)C1CN1C,2.55431,1.16016,1.07266,1.3367,82.16,-0.2224,0.0642,0.2866,1273.1834,0.193291,-404.287706,-404.277982,-404.277038,-404.322236,36.844,-2013.2452823171,-2026.6959377321,-2039.143833765,-1865.2937203331 -gdb_105090,CN1CC1C1(CO)CN1,2.67803,1.15708,1.07878,1.6253,78.49,-0.2315,0.0705,0.302,1245.9873,0.182327,-420.335005,-420.325655,-420.324711,-420.369466,35.324,-1894.3216591641,-1907.117822692,-1918.97272272,-1752.704173026 -gdb_105091,CN1CC1C1(CO)CO1,2.79402,1.24091,1.07175,1.1774,74.81,-0.2293,0.075,0.3043,1204.7606,0.169758,-440.221158,-440.211957,-440.211013,-440.254968,34.684,-1835.152580536,-1847.153690161,-1858.415594184,-1699.8641501721 -gdb_105092,COC1(CC1)C1CC1C,2.34027,1.3023,1.10496,1.0922,86.27,-0.2225,0.0814,0.3039,1270.4689,0.20405,-388.248335,-388.238361,-388.237416,-388.283437,37.714,-2137.143796822,-2151.32675524,-2164.367019769,-1983.173796019 -gdb_105093,COC1(CC1)C1CC1O,2.42416,1.3327,1.1121,2.9584,79.12,-0.2192,0.0714,0.2906,1213.5602,0.180694,-424.17355,-424.164044,-424.163099,-424.208323,36.164,-1953.882303408,-1966.5812030411,-1978.43547556,-1812.820790244 -gdb_105094,COC1(CC1)C1CN1C,2.40449,1.33112,1.14461,2.0671,82.93,-0.211,0.0828,0.2938,1222.0339,0.192216,-404.280124,-404.270234,-404.26929,-404.315531,36.747,-2008.4875090791,-2021.8339980001,-2034.281894033,-1861.086272488 -gdb_105095,COC1(CC1)C1NC1C,2.27097,1.35285,1.17082,1.8072,83.13,-0.2313,0.0697,0.3011,1220.5376,0.192912,-404.296371,-404.286616,-404.285672,-404.330845,36.82,-2018.6826478021,-2032.1138504381,-2044.561746471,-1870.695945314 -gdb_105096,COC1(CC1)C1OC1C,2.32392,1.37007,1.17756,1.1423,79.32,-0.2476,0.0876,0.3353,1194.9157,0.180096,-424.181113,-424.171424,-424.17048,-424.215584,36.098,-1958.6281539751,-1971.2122194611,-1983.067119489,-1817.377133093 -gdb_105097,OCC1(CC1)C1CC1O,2.44706,1.20633,1.0558,2.2934,78.7,-0.2431,0.071,0.314,1255.7427,0.181646,-424.179874,-424.170365,-424.16942,-424.214206,36.476,-1957.8506703241,-1970.5476874301,-1982.401959949,-1816.5124256911 -gdb_105098,OCC1(CN1)C1CC1O,2.83729,1.17898,1.09074,3.065,74.65,-0.2206,0.0585,0.2791,1207.4419,0.1708,-440.23157,-440.22239,-440.221446,-440.26561,34.939,-1841.686204244,-1853.700491558,-1864.962395581,-1706.54210095 -gdb_105099,OCC1(CO1)C1CC1O,2.82887,1.225,1.1062,2.2308,70.53,-0.2388,0.0691,0.3079,1174.2851,0.158028,-460.115005,-460.106046,-460.105102,-460.148771,34.25,-1780.8115561541,-1792.075970213,-1802.744878231,-1652.2330795271 -gdb_105100,CCC1(CC1)C2CCC2,2.72951,1.05958,0.94463,0.15,92.81,-0.2549,0.0851,0.34,1431.4347,0.229517,-352.335854,-352.326167,-352.325223,-352.370812,37.472,-2328.395989842,-2344.5367763401,-2358.763660388,-2161.2206896431 -gdb_105101,CCC1(CC1)C1CCO1,3.18486,1.11187,0.95329,1.7065,85.21,-0.2432,0.0825,0.3257,1349.2271,0.205486,-388.263085,-388.253524,-388.252579,-388.29818,35.795,-2146.3995545721,-2160.8416742071,-2173.881938736,-1992.4251612061 -gdb_105102,CCC1(CC1)C2COC2,2.60414,1.15951,0.99516,1.7383,84.77,-0.2419,0.0831,0.325,1329.6231,0.205668,-388.253863,-388.244305,-388.243361,-388.289349,35.639,-2140.6126665741,-2155.0566687361,-2168.097560774,-1986.8836292271 -gdb_105103,CCC1(CN1)C1CCO1,2.72149,1.16343,1.00813,1.5744,81.86,-0.2395,0.0728,0.3122,1310.5982,0.194534,-404.303259,-404.293899,-404.292955,-404.338098,34.811,-2023.0049297941,-2036.6839984851,-2049.131894518,-1875.247268091 -gdb_105104,CCC1(CO1)C1CCC1,2.41571,1.33465,1.00127,1.6384,85.09,-0.2585,0.0817,0.3402,1297.6926,0.20553,-388.266108,-388.256679,-388.255734,-388.300716,35.765,-2148.296514279,-2162.8214651021,-2175.861729631,-1994.0165240301 -gdb_105105,CCC1(CO1)C1CCO1,3.15012,1.18143,0.98379,2.0212,78.07,-0.2437,0.0774,0.3212,1285.6678,0.181643,-424.189359,-424.18007,-424.179126,-424.224112,34.084,-1963.8025931891,-1976.637662275,-1988.492562303,-1822.728529845 -gdb_105106,CCC1(CO1)C1COC1,2.43185,1.36455,1.01857,2.9474,77.42,-0.2431,0.0698,0.3129,1238.8718,0.181726,-424.182936,-424.173732,-424.172788,-424.217302,33.999,-1959.7721028821,-1972.660510233,-1984.5154102611,-1818.455193555 -gdb_105107,COC1(CC1)C2CCC2,2.74246,1.16096,1.0209,1.0788,86.2,-0.2282,0.0822,0.3104,1324.6566,0.205084,-388.251671,-388.242138,-388.241194,-388.286561,36.093,-2139.237166846,-2153.696856733,-2166.737748771,-1985.1341341351 -gdb_105108,COC1(CC1)C1CCO1,3.22058,1.1837,1.0011,1.1477,78.37,-0.2317,0.0765,0.3082,1267.4093,0.181195,-424.174429,-424.165021,-424.164077,-424.209673,34.394,-1954.433883819,-1967.1942793341,-1979.049179362,-1813.667927394 -gdb_105109,COC1(CC1)C2COC2,2.74781,1.20233,1.04004,2.9739,78.42,-0.2352,0.0762,0.3115,1258.5328,0.181371,-424.169109,-424.159749,-424.158805,-424.204189,34.243,-1951.0955359391,-1963.886051886,-1975.740951914,-1810.226668038 -gdb_105110,C1CC(C1)C2(CC2)CO,2.90204,1.05028,0.95017,1.4275,85.99,-0.2489,0.0748,0.3237,1373.985,0.205951,-388.259344,-388.249813,-388.248869,-388.294038,36.281,-2144.052043403,-2158.512988308,-2171.553880346,-1989.8260189281 -gdb_105111,OCC1(CC1)C1CCO1,3.33079,1.11238,0.96147,2.8236,78.4,-0.2446,0.0673,0.3119,1287.3306,0.18191,-424.185289,-424.175922,-424.174978,-424.219864,34.577,-1961.2486315591,-1974.0347549431,-1985.889654971,-1820.062871613 -gdb_105112,C1CC1(CO)C2COC2,2.76842,1.16091,1.0091,0.603,78.07,-0.2451,0.0706,0.3157,1266.3413,0.182267,-424.177201,-424.167884,-424.16694,-424.212136,34.374,-1956.1733387671,-1968.9908376011,-1980.845737629,-1815.2134820611 -gdb_105113,OCC1(CN1)C1CCC1,3.32578,1.0736,0.92328,2.5919,81.97,-0.2334,0.0642,0.2976,1343.2576,0.194924,-404.306274,-404.296944,-404.296,-404.340549,35.214,-2024.896869429,-2038.5947633901,-2051.042659423,-1876.7852926501 -gdb_105114,OCC1(CN1)C1CCO1,2.86391,1.16049,1.0183,0.933,74.5,-0.2417,0.0566,0.2983,1251.4047,0.17116,-440.227465,-440.21829,-440.217346,-440.262339,33.527,-1839.110279799,-1851.127704658,-1862.389608681,-1704.489519011 -gdb_105115,OCC1(CN1)C1COC1,3.39595,1.08256,0.93624,4.029,74.29,-0.2351,0.0571,0.2922,1284.6988,0.171075,-440.223009,-440.213836,-440.212892,-440.25749,33.425,-1836.314099695,-1848.332779572,-1859.594683595,-1701.44672787 -gdb_105116,OCC1(CO1)C1CCC1,3.38279,1.08641,0.93636,1.8942,77.84,-0.2607,0.0818,0.3425,1314.6283,0.182703,-424.19223,-424.183338,-424.182394,-424.226016,33.95,-1965.6041715281,-1978.6883616871,-1990.543261715,-1823.923306981 -gdb_105117,OCC1(CO1)C1CCO1,3.25944,1.18554,0.99828,2.7024,70.66,-0.2505,0.0683,0.3188,1221.3395,0.158776,-460.113524,-460.104758,-460.103814,-460.147542,32.322,-1779.8822153251,-1791.267738621,-1801.9366466391,-1651.461870966 -gdb_105118,OCC1(CO1)C1COC1,3.44325,1.09827,0.95158,1.8224,70.3,-0.2498,0.0678,0.3176,1255.1441,0.158806,-460.108179,-460.09944,-460.098495,-460.14214,32.188,-1776.5281797201,-1787.9306457591,-1798.5989262681,-1648.072067348 -gdb_105119,CCC1(CC1C#C)C#C,2.35355,1.20396,0.95441,0.464,90.44,-0.2379,0.0242,0.2621,1308.8778,0.1558,-348.681697,-348.671766,-348.670822,-348.71621,37.356,-1918.934444671,-1929.5908025091,-1940.259710527,-1791.5927882831 -gdb_105120,CCC1(CC1C#C)C#N,2.3674,1.21002,0.9593,3.7627,84.44,-0.2636,0.0064,0.2701,1281.9644,0.145619,-364.78908,-364.779504,-364.77856,-364.823519,35.145,-1837.7140722741,-1847.7040155541,-1857.779927567,-1716.703354187 -gdb_105121,CCC1(CC1C#N)C#C,2.35986,1.21447,0.96024,3.7582,84.39,-0.264,0.005,0.2689,1277.9347,0.145626,-364.788874,-364.779327,-364.778383,-364.823216,35.149,-1837.5848054201,-1847.5929464611,-1857.668858474,-1716.5132189601 -gdb_105122,CCC1(CC1C#N)C#N,2.37698,1.22015,0.96496,2.5703,78.6,-0.3041,-0.0139,0.2902,1251.3571,0.13531,-380.894163,-380.884942,-380.883998,-380.928443,33.058,-1755.0504291771,-1764.3739578991,-1773.856873907,-1640.3173111261 -gdb_105123,CCC1(NC1C#C)C#C,2.42677,1.20818,0.94937,1.1696,87.12,-0.2411,0.0133,0.2544,1291.6319,0.144439,-364.721483,-364.711696,-364.710752,-364.755993,36.404,-1795.296346401,-1805.1538852821,-1815.229797295,-1674.330181453 -gdb_105124,CCC1(NC1C#C)C#N,2.43435,1.21459,0.95442,2.6549,81.29,-0.2677,-0.0056,0.2621,1265.2978,0.134152,-380.826984,-380.817547,-380.816602,-380.861383,34.268,-1712.895002066,-1722.0829888441,-1731.565277343,-1598.236557586 -gdb_105125,CCC1(NC1C#N)C#C,2.43349,1.21689,0.95373,4.4436,81.12,-0.2659,-0.0069,0.259,1262.0822,0.134129,-380.826955,-380.817527,-380.816583,-380.861305,34.305,-1712.876804305,-1722.070438664,-1731.553354672,-1598.1876118841 -gdb_105126,CCC1(NC1C#N)C#N,2.44448,1.22265,0.95852,1.5273,75.49,-0.2988,-0.0269,0.2719,1236.2154,0.123715,-396.930214,-396.921112,-396.920168,-396.964452,32.283,-1629.068584792,-1637.577606832,-1646.467526835,-1520.68648533 -gdb_105127,CCC1(OC1C#C)C#C,2.50202,1.21414,0.95064,1.6683,83.01,-0.2571,0.0017,0.2588,1272.2512,0.131486,-384.601736,-384.592025,-384.591081,-384.636275,35.673,-1732.4249646731,-1741.441641494,-1750.924557502,-1618.214561619 -gdb_105128,CCC1(OC1C#C)C#N,2.51186,1.21947,0.95457,3.911,77.28,-0.2838,-0.0181,0.2657,1246.7274,0.121153,-400.706016,-400.696645,-400.6957,-400.740419,33.603,-1649.257431849,-1657.598281477,-1666.487573971,-1541.339061538 -gdb_105129,CCC1(OC1C#N)C#C,2.50707,1.2239,0.9563,3.6946,77.19,-0.284,-0.0201,0.2639,1242.0929,0.121124,-400.705269,-400.69591,-400.694966,-400.739637,33.619,-1648.7886826261,-1657.1370623621,-1666.026982365,-1540.8483495001 -gdb_105130,CCC1(OC1C#N)C#N,2.52049,1.22861,0.95999,1.1441,71.63,-0.3263,-0.0411,0.2852,1217.0251,0.110694,-416.807061,-416.798021,-416.797077,-416.841301,31.642,-1564.05990741,-1571.719282264,-1580.016206262,-1462.416627099 -gdb_105131,CNC1(CC1C#C)C#N,2.39601,1.26918,0.99785,4.5211,81.25,-0.239,0.0011,0.2401,1227.2962,0.134014,-380.822106,-380.812632,-380.811688,-380.856398,34.655,-1709.8340131641,-1718.9987821091,-1728.481698117,-1595.108425221 -gdb_105132,CNC1(CC1C#N)C#C,2.43478,1.26168,0.99449,3.6271,81.26,-0.2351,-0.0001,0.235,1226.7056,0.133941,-380.821301,-380.811821,-380.810876,-380.855609,34.679,-1709.328868419,-1718.4898723101,-1727.972160809,-1594.6133206201 -gdb_105133,CNC1(CC1C#N)C#N,2.41295,1.27767,1.00223,3.023,75.47,-0.2553,-0.0195,0.2357,1198.8563,0.123578,-396.926148,-396.916974,-396.91603,-396.960383,32.697,-1626.517133198,-1634.98097459,-1643.870894593,-1518.133151209 -gdb_105134,COC1(CC1C#C)C#C,2.55281,1.23863,1.0044,1.5674,83.69,-0.2402,0.0209,0.2612,1232.9278,0.131554,-384.590827,-384.581118,-384.580174,-384.625201,35.75,-1725.579468992,-1734.597400831,-1744.080316839,-1611.265526953 -gdb_105135,COC1(CC1C#C)C#N,2.55906,1.24565,1.00879,3.3943,77.87,-0.2638,0.0022,0.2661,1206.9663,0.121289,-400.696227,-400.686858,-400.685914,-400.73049,33.64,-1643.1147462481,-1651.456850894,-1660.346770897,-1535.108524677 -gdb_105136,COC1(CC1C#N)C#C,2.56204,1.24969,1.01055,5.0117,77.76,-0.2666,0.002,0.2686,1202.6499,0.121339,-400.697858,-400.68852,-400.687576,-400.73208,33.587,-1644.1382134271,-1652.499770852,-1661.389690855,-1536.1062639871 -gdb_105137,COC1(CC1C#N)C#N,2.56925,1.25633,1.0141,3.4973,72.15,-0.2984,-0.0179,0.2805,1177.4696,0.110961,-416.801057,-416.792036,-416.791092,-416.835171,31.584,-1560.2923433741,-1567.963640899,-1576.260564897,-1458.569996929 -gdb_105138,NCC1(CC1C#N)C#N,2.3875,1.22764,0.96981,3.1759,75.29,-0.2631,-0.0113,0.2518,1224.0492,0.124505,-396.93385,-396.924693,-396.923749,-396.968042,32.631,-1631.350207516,-1639.824716561,-1648.714636564,-1522.9392426401 -gdb_105139,NCC1(NC1C#C)C#N,2.44373,1.22429,0.96107,3.778,77.81,-0.2488,-0.0035,0.2453,1236.1964,0.123527,-396.867355,-396.858046,-396.857101,-396.901593,33.707,-1589.623996561,-1598.003124238,-1606.892416732,-1481.241897099 -gdb_105140,NCC1(NC1C#N)C#N,2.45773,1.23218,0.96563,1.6172,72.14,-0.2632,-0.0245,0.2386,1206.8133,0.113092,-412.970726,-412.961755,-412.960811,-413.004788,31.733,-1505.886058056,-1513.588103522,-1521.88502752,-1403.770890977 -gdb_105141,NCC1(OC1C#C)C#N,2.54187,1.2233,0.95955,4.9926,73.9,-0.256,-0.0165,0.2395,1219.5363,0.110444,-416.745744,-416.736485,-416.735541,-416.779996,33.098,-1525.582938057,-1533.10488844,-1541.401812438,-1423.947187854 -gdb_105142,NCC1(OC1C#N)C#N,2.55325,1.23243,0.96521,2.0094,68.4,-0.2705,-0.0393,0.2312,1189.6362,0.099967,-432.846978,-432.838051,-432.837107,-432.881046,31.157,-1440.504012819,-1447.345115937,-1455.04904393,-1345.130174927 -gdb_105143,OCC1(CC1C#C)C#C,2.46152,1.19569,0.9616,1.29,83.33,-0.2451,0.0169,0.262,1257.4277,0.13266,-384.603021,-384.593408,-384.592464,-384.63738,35.795,-1733.2313137381,-1742.3094864411,-1751.792402449,-1618.9079590641 -gdb_105144,OCC1(CC1C#C)C#N,2.43822,1.20822,0.96574,2.8499,77.42,-0.2674,-0.0009,0.2665,1232.228,0.12234,-400.70923,-400.699934,-400.69899,-400.743545,33.703,-1651.2742457751,-1659.662158578,-1668.552078581,-1543.300654672 -gdb_105145,OCC1(CC1C#N)C#C,2.46154,1.20615,0.96695,4.308,77.41,-0.2732,-0.002,0.2712,1227.6323,0.122395,-400.709348,-400.700101,-400.699157,-400.743542,33.646,-1651.348291837,-1659.766952581,-1668.656872584,-1543.298772145 -gdb_105146,OCC1(CC1C#N)C#N,2.44613,1.21785,0.9713,1.664,71.69,-0.2991,-0.0206,0.2785,1202.4247,0.11197,-416.813511,-416.80456,-416.803616,-416.847652,31.658,-1568.1073404601,-1575.8225636151,-1584.119487613,-1466.401936758 -gdb_105147,OCC1(NC1C#C)C#C,2.41649,1.23035,0.96061,1.9383,79.9,-0.2462,0.007,0.2532,1238.0028,0.121365,-400.641902,-400.632473,-400.631529,-400.676253,34.779,-1609.025319823,-1617.329773929,-1626.219693932,-1501.074319044 -gdb_105148,OCC1(NC1C#C)C#N,2.42768,1.23435,0.96415,3.7829,74.13,-0.2705,-0.012,0.2585,1213.0498,0.11102,-416.746453,-416.737371,-416.736427,-416.780669,32.675,-1526.027841938,-1533.6608614141,-1541.957785412,-1424.369501411 -gdb_105149,OCC1(NC1C#N)C#C,2.43606,1.23427,0.96352,4.1008,74.03,-0.2697,-0.0129,0.2568,1210.2204,0.110944,-416.74648,-416.737385,-416.736441,-416.780664,32.758,-1526.0447846811,-1533.66964654,-1541.966570538,-1424.3663638661 -gdb_105150,OCC1(NC1C#N)C#N,2.45033,1.23853,0.96724,2.018,68.45,-0.2954,-0.033,0.2624,1185.267,0.10052,-432.848761,-432.839996,-432.839051,-432.882825,30.74,-1441.6228613661,-1448.565620942,-1456.268921426,-1346.2465134381 -gdb_105151,OCC1(OC1C#C)C#C,2.53072,1.22455,0.95889,1.7558,75.9,-0.2603,-0.0047,0.2556,1221.8125,0.108275,-420.520913,-420.511517,-420.510573,-420.555316,34.153,-1545.3745719171,-1552.811181076,-1561.108105074,-1444.193765739 -gdb_105152,OCC1(OC1C#C)C#N,2.54986,1.22657,0.96094,4.5782,70.2,-0.2854,-0.0245,0.2609,1197.9012,0.097883,-436.624226,-436.615168,-436.614223,-436.658491,32.105,-1461.6002378901,-1468.359764838,-1476.063065322,-1366.7102094371 -gdb_105153,OCC1(OC1C#N)C#C,2.54632,1.2303,0.96281,2.9111,70.23,-0.2843,-0.0263,0.2579,1193.4414,0.097815,-436.62357,-436.614505,-436.613561,-436.65781,32.158,-1461.188591986,-1467.943726371,-1475.647654364,-1366.282875808 -gdb_105154,OCC1(OC1C#N)C#N,2.56791,1.23303,0.96531,1.0763,64.7,-0.3091,-0.0474,0.2617,1169.3195,0.087364,-452.724364,-452.715634,-452.71469,-452.758425,30.182,-1375.8335627881,-1381.909732435,-1389.020664423,-1287.192896466 -gdb_105155,CCC1(CC1C#C)C=O,2.46769,1.1484,0.97537,2.479,84.63,-0.2498,-0.0279,0.2219,1294.8744,0.156205,-385.863581,-385.853837,-385.852893,-385.898117,35.916,-1896.3924388641,-1907.1655133761,-1917.834421394,-1768.8091915111 -gdb_105156,CCC1(CC1C#N)C=O,2.04332,1.34872,0.95099,3.1037,78.38,-0.2724,-0.0525,0.2198,1266.2355,0.145683,-401.970094,-401.960588,-401.959644,-402.004802,33.887,-1814.6261336371,-1824.659375038,-1834.735287051,-1693.5281917991 -gdb_105157,CCC1(NC1C#C)C=O,2.14894,1.32493,0.94562,2.0597,81.43,-0.2574,-0.0473,0.2102,1275.176,0.144852,-401.904476,-401.89485,-401.893906,-401.939088,34.913,-1773.450248075,-1783.4081883961,-1793.484100409,-1652.2920653731 -gdb_105158,CCC1(NC1C#N)C=O,2.1585,1.3339,0.94999,3.1743,75.14,-0.2865,-0.0657,0.2208,1246.0537,0.134469,-418.009087,-417.99979,-417.998846,-418.04358,32.893,-1690.4904207301,-1699.7656312591,-1709.248547267,-1575.6349384241 -gdb_105159,CCC1(OC1C#C)C=O,2.56761,1.16513,0.97294,2.1004,77.09,-0.259,-0.0468,0.2122,1258.7756,0.131676,-421.782802,-421.773173,-421.772229,-421.817614,34.449,-1709.3696565041,-1718.437161554,-1727.920077562,-1595.074539735 -gdb_105160,CCC1(OC1C#N)C=O,2.58388,1.17203,0.97707,1.781,71.31,-0.2795,-0.0655,0.214,1229.5616,0.12125,-437.885013,-437.875718,-437.874774,-437.919656,32.47,-1624.9038075591,-1633.291720362,-1642.181640365,-1516.880015736 -gdb_105161,CNC1(CC1C#N)C=O,2.10783,1.40075,0.99343,2.6346,74.96,-0.2446,-0.0513,0.1933,1209.8306,0.134281,-418.006456,-417.99706,-417.996116,-418.041094,33.347,-1688.8394445511,-1698.052531689,-1707.535447697,-1574.07495105 -gdb_105162,COC1(CC1C#C)C=O,2.68692,1.18635,1.02151,2.6469,78.14,-0.245,-0.0326,0.2123,1220.6382,0.131867,-421.771923,-421.762365,-421.761421,-421.806335,34.439,-1702.5429860931,-1711.655044282,-1721.13796029,-1587.9968657241 -gdb_105163,COC1(CC1C#N)C=O,2.70722,1.19517,1.02458,4.3125,72.22,-0.2643,-0.0496,0.2147,1191.5596,0.121561,-437.877638,-437.868435,-437.867491,-437.911884,32.368,-1620.2759286841,-1628.7215723151,-1637.611492318,-1512.0030157881 -gdb_105164,OCC1(CC1C#C)C=O,2.72424,1.13403,0.97202,2.7606,77.42,-0.2588,-0.04,0.2188,1244.0842,0.133388,-421.786762,-421.777515,-421.776571,-421.82084,34.038,-1711.8545921441,-1721.161805632,-1730.64472164,-1597.0988837691 -gdb_105165,OCC1(CC1C#N)C=O,2.74089,1.1399,0.97506,3.6047,71.58,-0.2773,-0.0566,0.2207,1215.4589,0.122972,-437.891871,-437.882949,-437.882005,-437.925828,32.025,-1629.2072642811,-1637.8292379411,-1646.719157944,-1520.7530012841 -gdb_105166,OCC1(NC1C#C)C=O,2.33463,1.36958,1.01627,1.8504,73.47,-0.2634,-0.0496,0.2138,1167.6433,0.121827,-437.826015,-437.816779,-437.815835,-437.860226,33.332,-1587.882031577,-1596.306967411,-1605.196887414,-1479.5871558661 -gdb_105167,OCC1(NC1C#N)C=O,2.2992,1.38841,1.01812,1.7923,67.45,-0.2813,-0.0673,0.2141,1144.3614,0.111249,-453.9298,-453.920818,-453.919873,-453.964081,31.456,-1504.403881798,-1512.0990246651,-1520.395321154,-1402.530305684 -gdb_105168,OCC1(OC1C#C)C=O,2.8714,1.14081,0.96438,3.0359,69.96,-0.2654,-0.06,0.2054,1213.4564,0.108694,-457.702758,-457.693643,-457.692699,-457.736888,32.685,-1522.8080932591,-1530.4204049381,-1538.717328936,-1421.1999534521 -gdb_105169,OCC1(OC1C#N)C=O,2.8818,1.14642,0.96796,3.0213,64.29,-0.2822,-0.078,0.2042,1185.5926,0.0982,-473.803958,-473.795154,-473.79421,-473.837942,30.77,-1437.7078327151,-1444.62611944,-1452.330047433,-1342.385450561 -gdb_105170,CC#CC1(CO)CC1C,1.70322,1.29048,0.82275,1.9318,89.09,-0.2339,0.048,0.2819,1490.0775,0.179805,-387.05781,-387.046871,-387.045927,-387.095115,38.58,-2017.9302645111,-2029.7305712561,-2041.585471284,-1878.7136278071 -gdb_105171,CC#CC1(CO)CC1O,1.72968,1.30443,0.83002,2.3509,81.74,-0.2415,0.0328,0.2743,1433.1514,0.155864,-422.97954,-422.968723,-422.967779,-423.016984,37.561,-1832.4819022321,-1842.5810320781,-1853.249940096,-1706.467427379 -gdb_105172,CC#CC1(CO)CN1C,1.97961,1.15472,0.90407,2.209,85.66,-0.225,0.0405,0.2656,1425.3692,0.168125,-403.089855,-403.079107,-403.078163,-403.127417,37.468,-1889.4346190721,-1900.4655997831,-1911.727503806,-1756.756626148 -gdb_105173,CC#CC1(CO)NC1C,1.73758,1.28493,0.81929,1.8957,85.55,-0.2394,0.041,0.2803,1475.6123,0.1683,-403.099052,-403.088239,-403.087295,-403.136504,37.736,-1895.205819345,-1906.196011971,-1917.457915994,-1762.4588004311 -gdb_105174,CC#CC1(CO)OC1C,1.77719,1.27822,0.8212,2.1401,81.71,-0.246,0.0288,0.2749,1458.834,0.155584,-422.983086,-422.97241,-422.971466,-423.020108,37.008,-1834.7070491461,-1844.8946577611,-1855.5635657791,-1708.4277654951 -gdb_105175,CCC1(CC1C)C#CC,2.09629,1.02315,0.79181,0.2412,96.85,-0.222,0.063,0.2851,1607.1361,0.202995,-351.133037,-351.121742,-351.120798,-351.170506,40.151,-2201.469116903,-2214.8237634411,-2227.864655479,-2049.240453575 -gdb_105176,CCC1(CC1O)C#CC,2.16435,1.02015,0.7958,1.3924,89.25,-0.2259,0.0557,0.2816,1550.3798,0.179295,-387.055801,-387.044784,-387.04384,-387.093622,38.925,-2016.66959893,-2028.4209599731,-2040.275860001,-1877.77675687 -gdb_105177,CCC1(CN1C)C#CC,2.32637,1.0179,0.83275,0.9847,93.4,-0.2207,0.0515,0.2723,1538.3666,0.191059,-367.162524,-367.151443,-367.150498,-367.200586,39.172,-2071.368303442,-2083.968056653,-2096.415325177,-1925.889126918 -gdb_105178,CCC1(NC1C)C#CC,2.15693,1.02687,0.79044,1.6557,93.49,-0.2241,0.0466,0.2706,1585.5003,0.191639,-367.178142,-367.166945,-367.166001,-367.216103,39.316,-2081.168739004,-2093.6957011711,-2106.143597204,-1935.626184071 -gdb_105179,CCC1(OC1C)C#CC,2.22518,1.02301,0.78936,1.8681,89.51,-0.2413,0.0369,0.2782,1570.4526,0.17868,-387.060285,-387.04917,-387.048226,-387.09809,38.657,-2019.4833492861,-2031.173214447,-2043.028114475,-1880.580467082 -gdb_105180,COC1(CC1C)C#CC,2.38395,1.01126,0.81927,1.2018,90.14,-0.2258,0.0469,0.2727,1535.786,0.178864,-387.047497,-387.036473,-387.035529,-387.085037,38.52,-2011.4587641941,-2023.2057326741,-2035.060632702,-1872.389592105 -gdb_105181,COC1(CC1O)C#CC,2.46754,1.00722,0.82317,2.7139,82.52,-0.2296,0.0346,0.2643,1479.8297,0.15548,-422.969762,-422.959192,-422.958247,-423.006311,37.107,-1826.3461192301,-1836.600243799,-1847.268524308,-1699.7700238221 -gdb_105182,CC(=O)C1(CO)CC1O,2.14894,1.49927,1.04188,3.9766,73.16,-0.2396,-0.02,0.2196,1186.9841,0.156695,-460.163344,-460.153744,-460.1528,-460.197495,35.916,-1811.1447137051,-1822.0068944951,-1832.6758025131,-1682.8078280431 -gdb_105183,CC1CC1(C[NH3+])C([O-])=O,2.0537,1.48736,1.01748,6.0802,75.76,-0.249,0.0297,0.2787,1233.8818,0.171223,-440.315248,-440.305852,-440.304908,-440.349385,35.167,-1894.1949023461,-1906.0736477161,-1917.335551739,-1759.111667425 -gdb_105184,CC1CC1(CO)C(C)=O,1.9184,1.50761,1.00398,3.7788,79.81,-0.2467,-0.02,0.2267,1272.3544,0.18055,-424.237254,-424.227173,-424.226229,-424.272083,37.36,-1993.8571367441,-2006.1952187021,-2018.05011873,-1852.8307640841 -gdb_105185,CC1CC1(CO)C(N)=O,1.99416,1.50561,1.01506,4.1035,76.64,-0.2375,0.0355,0.273,1237.553,0.170616,-440.309783,-440.300088,-440.299144,-440.344039,36.592,-1890.7655656611,-1902.4566858401,-1913.7185898631,-1755.7570043111 -gdb_105186,CC1NC1(C[NH3+])C([O-])=O,2.10872,1.49768,1.01996,4.9108,72.46,-0.2522,0.0132,0.2655,1211.3936,0.159973,-456.360243,-456.350973,-456.350029,-456.394509,34.244,-1773.8254984571,-1784.8941297081,-1795.563037726,-1645.200586164 -gdb_105187,CC1NC1(CO)C(C)=O,1.96811,1.44096,1.05617,1.9996,76.36,-0.2544,-0.0222,0.2321,1242.8625,0.169097,-440.284393,-440.274332,-440.273388,-440.319396,36.684,-1874.8331121511,-1886.2945640361,-1897.556468059,-1740.293300024 -gdb_105188,CC1NC1(CO)C(N)=O,2.04393,1.50881,1.02222,1.587,72.73,-0.2475,0.0147,0.2622,1212.9898,0.159566,-456.35774,-456.348179,-456.347234,-456.392176,35.561,-1772.25484343,-1783.140869562,-1793.809150071,-1643.736607667 -gdb_105189,CC1OC1(C[NH3+])C([O-])=O,2.14334,1.51375,1.02099,6.0113,68.66,-0.2485,0.007,0.2555,1193.6,0.146863,-476.237629,-476.228404,-476.22746,-476.271806,33.764,-1709.1550484261,-1719.3633648381,-1729.439276851,-1587.211851965 -gdb_105190,CC1OC1(CO)C(C)=O,1.93335,1.43327,1.09197,3.438,72.34,-0.2458,-0.023,0.2229,1223.6826,0.155412,-460.161328,-460.151029,-460.150085,-460.197078,36.45,-1809.8796555611,-1820.30320756,-1830.972115578,-1682.54615679 -gdb_105191,CC1OC1(CO)C(N)=O,2.08157,1.53699,1.01743,2.5347,68.88,-0.2419,0.0099,0.2519,1195.1166,0.14624,-476.234893,-476.225337,-476.224393,-476.269386,35.147,-1707.4381838021,-1717.4387947351,-1727.5147067481,-1585.693280185 -gdb_105192,CCC1(CC1C)C(C)=O,1.80629,1.44058,1.04269,2.753,87.01,-0.2372,-0.0066,0.2307,1323.4764,0.203193,-388.312699,-388.302076,-388.301132,-388.348177,39.307,-2177.5327860981,-2191.3084911751,-2204.349383213,-2023.7987286791 -gdb_105193,CCC1(CC1C)C(N)=O,1.86721,1.47657,1.03358,3.3283,83.28,-0.2412,0.033,0.2742,1290.093,0.193069,-404.384381,-404.374004,-404.37306,-404.419369,38.863,-2073.9097148921,-2086.9506069301,-2099.398502963,-1926.2455520301 -gdb_105194,CCC1(CC1[NH3+])C([O-])=O,1.91383,1.53393,1.03858,14.3137,78.17,-0.17,-0.0301,0.1398,1225.7795,0.170015,-440.234476,-440.224654,-440.22371,-440.26917,36.035,-1843.5097453981,-1855.1211719341,-1866.383075957,-1708.77603299 -gdb_105195,CCC1(CC1O)C(C)=O,1.83489,1.47151,1.04763,2.1007,79.62,-0.2406,-0.0099,0.2308,1266.9079,0.179364,-424.236284,-424.225866,-424.224922,-424.271557,38.19,-1993.2484530141,-2005.3750644391,-2017.229964467,-1852.50069435 -gdb_105196,CCC1(CC1O)C(N)=O,1.88907,1.51205,1.04321,2.2877,75.86,-0.2441,0.0295,0.2736,1231.3696,0.169216,-440.308136,-440.297962,-440.297018,-440.343023,37.742,-1889.7320583381,-1901.122601706,-1912.384505729,-1755.1194551671 -gdb_105197,CCC1(CN1C)C(C)=O,1.82581,1.57113,1.03918,2.7627,83.74,-0.2288,-0.0131,0.2157,1281.8984,0.191237,-404.34476,-404.334224,-404.33328,-404.380275,38.498,-2049.047180803,-2061.9882989101,-2074.436194943,-1901.713715184 -gdb_105198,CCC1(CN1C)C(N)=O,1.99846,1.54583,1.10014,3.2002,79.48,-0.2286,0.0295,0.258,1211.6046,0.18141,-420.420922,-420.410818,-420.409874,-420.455557,37.707,-1948.2353499171,-1960.5583716591,-1972.413271687,-1806.7270503451 -gdb_105199,CCC1(NC1C)C(C)=O,1.85437,1.46807,1.04211,2.4999,83.79,-0.242,-0.0173,0.2247,1298.6383,0.191582,-404.355765,-404.345152,-404.344207,-404.391395,38.651,-2055.9529173481,-2068.845717262,-2081.292985786,-1908.691615264 -gdb_105200,CCC1(NC1C)C(N)=O,1.90663,1.40046,1.10415,2.4755,79.46,-0.2406,0.0179,0.2584,1259.6092,0.18146,-420.424445,-420.41405,-420.413106,-420.460305,37.959,-1950.446064124,-1962.586480747,-1974.441380775,-1809.7064630771 -gdb_105201,CCC1(OC1C)C(C)=O,1.90069,1.45139,1.065,2.0046,79.58,-0.2409,-0.0199,0.221,1274.4676,0.178456,-424.241529,-424.230816,-424.229872,-424.277653,38.089,-1996.5397377191,-2008.481233989,-2020.336134017,-1856.325989214 -gdb_105202,CCC1(OC1C)C(N)=O,1.95063,1.458,1.08482,2.3152,75.71,-0.2414,0.0209,0.2622,1236.6947,0.168746,-440.316797,-440.306566,-440.305622,-440.352113,37.298,-1895.1669137871,-1906.521689142,-1917.783593165,-1760.823511977 -gdb_105203,CN1CC1(C[NH3+])C([O-])=O,2.02844,1.60818,1.09281,6.9581,72.49,-0.2347,0.0222,0.2569,1163.3088,0.159146,-456.340962,-456.331738,-456.330794,-456.374887,34.374,-1761.726497428,-1772.8239940931,-1783.492902111,-1632.887604566 -gdb_105204,CN1CC1(CO)C(C)=O,1.98468,1.61451,1.08246,2.9832,76.45,-0.2355,-0.026,0.2095,1193.1707,0.168355,-440.270681,-440.260658,-440.259714,-440.305601,36.591,-1866.2287087431,-1877.71400597,-1888.975909993,-1731.636813369 -gdb_105205,CN1CC1(CO)C(N)=O,2.04253,1.59714,1.10435,3.3907,72.68,-0.2385,0.0137,0.2522,1158.8961,0.158606,-456.346276,-456.336691,-456.335746,-456.38066,35.625,-1765.0610802541,-1775.93204617,-1786.600326679,-1636.510214023 -gdb_105206,C[NH2+]C1(CC1C)C([O-])=O,1.95144,1.50544,1.07105,5.3469,75.54,-0.2405,0.0232,0.2637,1222.1984,0.17024,-440.308127,-440.298464,-440.29752,-440.342783,35.622,-1889.7264107571,-1901.4376112241,-1912.6995152471,-1754.9688530071 -gdb_105207,C[NH2+]C1(CC1N)C([O-])=O,2.16496,1.51001,1.08029,4.8296,71.89,-0.2333,0.0206,0.2539,1168.3296,0.159765,-456.350935,-456.341541,-456.340597,-456.384991,35.057,-1767.984644685,-1778.9754648201,-1789.6443728381,-1639.2279555021 -gdb_105208,C[NH2+]C1(CC1O)C([O-])=O,2.19273,1.52139,1.08878,4.9102,68.23,-0.24,0.0171,0.2572,1141.244,0.146522,-476.228321,-476.218932,-476.217988,-476.262406,34.563,-1703.3141946541,-1713.41959959,-1723.4955116031,-1581.313267365 -gdb_105209,COC1(CC1C)C(C)=O,1.9804,1.48103,1.09087,2.4094,80.4,-0.2336,-0.0112,0.2225,1242.3133,0.178723,-424.230545,-424.219975,-424.219031,-424.266124,37.922,-1989.6471788631,-2001.6784089201,-2013.533308948,-1849.0914379531 -gdb_105210,COC1(CC1C)C(N)=O,2.02153,1.50863,1.10181,2.8769,76.42,-0.2361,0.0295,0.2655,1205.7772,0.169091,-440.304366,-440.294294,-440.29335,-440.339062,37.092,-1887.3663494081,-1898.820898694,-1910.082802717,-1752.6338920181 -gdb_105211,COC1(CC1[NH3+])C([O-])=O,2.1911,1.60079,1.0927,13.0579,70.52,-0.1819,-0.0137,0.1683,1128.4425,0.146311,-476.159935,-476.150761,-476.149817,-476.19389,33.809,-1660.4013641801,-1670.6416835511,-1680.717595564,-1538.3188607211 -gdb_105212,COC1(CC1O)C(C)=O,2.22316,1.49635,1.06892,2.7065,72.99,-0.2319,-0.0174,0.2145,1177.4119,0.155322,-460.14903,-460.138876,-460.137932,-460.184099,36.639,-1802.1625498791,-1812.6770906831,-1823.345998701,-1674.401717479 -gdb_105213,COC1(CC1O)C(N)=O,2.26477,1.51497,1.09584,3.5791,68.85,-0.2342,0.023,0.2572,1136.2392,0.145665,-476.222745,-476.213083,-476.212139,-476.256863,35.837,-1699.8152044701,-1709.749299449,-1719.825211462,-1577.834984978 -gdb_105214,NC(=O)C1(CO)CC1O,2.25555,1.50748,1.03299,5.1004,68.91,-0.2497,0.0189,0.2686,1157.9816,0.147366,-476.236277,-476.227148,-476.226204,-476.269976,34.756,-1708.306656258,-1718.575213534,-1728.651125547,-1586.063510495 -gdb_105215,[NH3+]C1CC1(CO)C([O-])=O,2.1071,1.51939,1.03738,14.4696,70.41,-0.1934,-0.0391,0.1543,1166.6976,0.147362,-476.167185,-476.158114,-476.157169,-476.201227,33.142,-1664.9508044301,-1675.2557572281,-1685.3310417321,-1542.9228942541 -gdb_105216,[NH3+]CC1(CC1O)C([O-])=O,2.06177,1.5951,1.08547,5.7679,68.34,-0.2501,0.0272,0.2773,1137.0786,0.147788,-476.240586,-476.231545,-476.230601,-476.274368,33.792,-1711.0105925391,-1721.334370607,-1731.4102826201,-1588.819530023 -gdb_105217,CC(C)C1(CO)CC1C,1.7714,1.38848,1.07569,1.3358,89.04,-0.2587,0.0739,0.3326,1338.5877,0.227046,-389.477619,-389.466571,-389.465627,-389.512935,41.698,-2280.6789504641,-2295.9650697041,-2310.191953752,-2113.4722748151 -gdb_105218,CC(C)C1(CO)CC1O,1.86009,1.39472,1.0923,2.5402,81.66,-0.2435,0.0644,0.3079,1276.7435,0.203578,-425.402463,-425.391822,-425.390878,-425.437386,40.271,-2097.1846512111,-2110.9484336171,-2123.989325655,-1942.8463026251 -gdb_105219,CC(C)C1(CO)CN1C,1.82464,1.40352,1.08743,2.8834,85.51,-0.232,0.0742,0.3061,1309.604,0.215575,-405.521033,-405.510349,-405.509405,-405.556226,40.162,-2159.3174548461,-2173.9428071091,-2187.576695152,-1998.410969557 -gdb_105220,CC(C)C1(CO)NC1C,1.78112,1.46184,1.02924,1.498,85.34,-0.2402,0.0636,0.3038,1328.3623,0.215804,-405.528103,-405.517208,-405.516264,-405.563498,40.746,-2163.7539434761,-2178.24689134,-2191.880779383,-2002.974215005 -gdb_105221,CC(C)C1(CO)OC1C,1.81075,1.42721,1.09177,1.9064,81.39,-0.2534,0.0787,0.3321,1291.0019,0.202869,-425.41266,-425.401718,-425.400774,-425.448556,40.089,-2103.5833604841,-2117.1582626811,-2130.1991547191,-1949.8555781551 -gdb_105222,CC(O)C1(CO)CC1C,2.03782,1.31128,1.09821,2.1735,82.03,-0.2484,0.0603,0.3087,1284.0442,0.203976,-425.40922,-425.398677,-425.397733,-425.444175,39.942,-2101.4247295241,-2115.250007812,-2128.29089985,-1947.106461226 -gdb_105223,CC(O)C1(CO)CC1O,2.00425,1.42652,1.09926,3.2029,74.77,-0.2507,0.0607,0.3114,1214.2267,0.180495,-461.335454,-461.325257,-461.324313,-461.370236,38.502,-1918.8026677811,-1931.0673311861,-1942.9222312141,-1777.490778526 -gdb_105224,CC(O)C1(CO)CN1C,1.82053,1.46649,1.25965,2.0276,78.3,-0.2344,0.0701,0.3044,1200.6286,0.192642,-441.449559,-441.439255,-441.438311,-441.484559,38.548,-1978.1336437311,-1991.219716417,-2003.66761245,-1830.2209873051 -gdb_105225,CC(O)C1(CO)NC1C,1.81367,1.47361,1.05126,1.7796,78.62,-0.2423,0.0603,0.3026,1276.9183,0.192062,-441.454493,-441.443728,-441.442784,-441.490021,39.64,-1981.2297731371,-1994.0265641741,-2006.4744602071,-1833.648441463 -gdb_105226,CC(O)C1(CO)OC1C,1.91369,1.45469,1.09377,2.2973,74.86,-0.2535,0.0659,0.3194,1236.9701,0.17939,-461.337975,-461.327442,-461.326498,-461.373151,38.752,-1920.38461797,-1932.438438351,-1944.293338379,-1779.3199672611 -gdb_105227,CCC1(CC1C)C(C)C,1.61406,1.38344,1.06054,0.0912,95.78,-0.2532,0.0822,0.3354,1420.2571,0.250227,-353.557765,-353.546413,-353.545469,-353.593587,43.056,-2467.3045196271,-2484.1776091281,-2499.590485186,-2287.3004254321 -gdb_105228,CCC1(CC1C)C(C)O,1.63966,1.41065,1.06422,1.4747,88.76,-0.2583,0.075,0.3332,1370.8175,0.226583,-389.486215,-389.475024,-389.47408,-389.522063,41.951,-2286.0730178281,-2301.2694032811,-2315.496287329,-2119.2001769671 -gdb_105229,CCC1(CC1O)C(C)C,1.84975,1.3219,1.03708,1.2933,88.66,-0.2515,0.0775,0.329,1363.4548,0.22648,-389.482307,-389.471163,-389.470219,-389.518284,41.898,-2283.620712656,-2298.8465910321,-2313.07347508,-2116.8288204561 -gdb_105230,CCC1(CC1O)C(C)O,1.96355,1.39497,1.01252,1.8012,81.55,-0.2483,0.0695,0.3177,1304.6494,0.203089,-425.410837,-425.400036,-425.399092,-425.44624,40.644,-2102.4394115771,-2116.1027925431,-2129.143684581,-1948.402267311 -gdb_105231,CCC1(CN1C)C(C)O,1.67238,1.47844,1.11358,1.9869,85.6,-0.2308,0.0849,0.3156,1315.3444,0.21531,-405.523215,-405.512443,-405.511498,-405.558688,40.459,-2160.686679484,-2175.2568109551,-2188.890071489,-1999.9558967151 -gdb_105232,CCC1(NC1C)C(C)O,1.8793,1.47998,0.97372,2.4559,85.72,-0.2314,0.0632,0.2947,1346.4295,0.215436,-405.532309,-405.521354,-405.52041,-405.567831,40.955,-2166.39324633,-2180.848543654,-2194.482431697,-2005.693211502 -gdb_105233,CCC1(OC1C)C(C)C,1.93188,1.32387,1.03148,1.6959,88.54,-0.2521,0.0791,0.3312,1374.8897,0.226156,-389.490819,-389.479698,-389.478754,-389.526544,41.54,-2288.962069264,-2304.202380347,-2318.429264395,-2122.012044796 -gdb_105234,CCC1(OC1C)C(C)O,1.91677,1.45524,0.99522,1.9608,81.47,-0.2549,0.0759,0.3308,1322.6305,0.203112,-425.421713,-425.411049,-425.410105,-425.457094,39.827,-2109.2641994611,-2123.01354916,-2136.054441198,-1955.213249997 -gdb_105235,COC1(CC1C)C(C)C,1.79832,1.3911,1.11855,1.036,89.12,-0.2438,0.0839,0.3277,1335.4677,0.2258,-389.477861,-389.46658,-389.465636,-389.514088,41.64,-2280.8308076421,-2295.9707172851,-2310.197601333,-2114.1957926921 -gdb_105236,COC1(CC1C)C(C)O,2.05035,1.35357,1.09773,0.6252,81.85,-0.2372,0.0725,0.3097,1282.1722,0.202452,-425.404649,-425.393633,-425.392689,-425.440423,40.387,-2098.5563858851,-2112.0848524161,-2125.125744454,-1944.7520474581 -gdb_105237,COC1(CC1O)C(C)C,2.16599,1.27276,1.11623,2.1692,82.12,-0.2271,0.0701,0.2972,1284.4591,0.202226,-425.395772,-425.384888,-425.383944,-425.431124,40.397,-2092.9859884921,-2106.597286211,-2119.638178249,-1938.916841267 -gdb_105238,COC1(CC1O)C(C)O,2.15949,1.40519,1.05566,2.0481,74.41,-0.226,0.0659,0.2919,1230.8955,0.178989,-461.325252,-461.31471,-461.313766,-461.360318,39.061,-1912.4008209631,-1924.4489937631,-1936.303893791,-1771.2671442641 -gdb_105239,CC1CC1(CO)C1CC1,2.47183,1.21511,0.9639,1.3717,85.65,-0.2461,0.0728,0.3189,1338.6429,0.204919,-388.259659,-388.249708,-388.248764,-388.294383,37.899,-2144.249708738,-2158.4470998631,-2171.487991901,-1990.042509533 -gdb_105240,CC1CC1(CO)C1CN1,2.17206,1.37723,0.98828,2.253,82.02,-0.244,0.0831,0.3271,1289.0973,0.1942,-404.301756,-404.292061,-404.291116,-404.336158,36.659,-2022.0617837671,-2035.5306369431,-2047.977905467,-1874.0299006311 -gdb_105241,CC1CC1(CO)C1CO1,1.7969,1.52541,1.0409,2.8849,78.8,-0.257,0.0698,0.3268,1259.9623,0.180637,-424.183907,-424.174002,-424.173058,-424.218832,36.306,-1960.381414121,-1972.829937663,-1984.6848376911,-1819.4152823251 -gdb_105242,CC1CC1(CO)N1CC1,1.8432,1.5447,1.07481,2.8671,82.67,-0.2309,0.0811,0.312,1253.0318,0.193265,-404.295752,-404.2861,-404.285155,-404.330083,36.625,-2018.2942197311,-2031.790055794,-2044.237324318,-1870.2177834561 -gdb_105243,CC1NC1(CO)C1CC1,2.58272,1.23938,0.98298,3.0137,82.18,-0.2434,0.0647,0.308,1299.946,0.194078,-404.309726,-404.300224,-404.299279,-404.343912,36.401,-2027.063030497,-2040.6529929101,-2053.100261434,-1878.895605417 -gdb_105244,CC1NC1(CO)C1CN1,2.51627,1.22921,1.03064,1.9842,78.53,-0.2526,0.0581,0.3107,1259.3831,0.182933,-420.348883,-420.339504,-420.33856,-420.383216,35.412,-1903.030229066,-1915.808194833,-1927.663094861,-1761.332421776 -gdb_105245,CC1NC1(CO)C1CO1,2.36581,1.29051,1.03951,2.5044,75.7,-0.2518,0.0637,0.3154,1241.7682,0.17024,-440.23111,-440.221758,-440.220814,-440.265289,34.861,-1841.397550104,-1853.3039058701,-1864.565809893,-1706.340670561 -gdb_105246,CC1OC1(CO)C1CC1,2.63968,1.27147,1.00089,1.9982,78.5,-0.258,0.0815,0.3395,1267.4692,0.181231,-424.195623,-424.186132,-424.185187,-424.229788,35.9,-1967.7333095651,-1980.4416218331,-1992.295894352,-1826.2902709291 -gdb_105247,CC1OC1(CO)C1CN1,2.66625,1.27918,1.00696,2.1388,74.75,-0.2484,0.0711,0.3196,1238.9928,0.170175,-440.234772,-440.225433,-440.224489,-440.268799,34.9,-1843.6954880621,-1855.6100014451,-1866.871905468,-1708.543227151 -gdb_105248,CC1OC1(CO)C1CO1,2.68927,1.27453,1.00197,2.869,71.44,-0.2642,0.0746,0.3388,1226.8483,0.157179,-460.11485,-460.105557,-460.104613,-460.148977,34.235,-1780.7142922591,-1791.769118312,-1802.43802633,-1652.362346381 -gdb_105249,CCC1(CC1C)C1CC1,1.76099,1.45602,1.01531,0.0722,92.79,-0.2507,0.094,0.3447,1368.3773,0.228035,-352.336909,-352.32654,-352.325596,-352.372429,39.364,-2329.058011837,-2344.7708371971,-2358.997721245,-2162.2353716961 -gdb_105250,CCC1(CC1C)C1CO1,1.96341,1.45471,0.98585,1.6364,85.76,-0.2545,0.0844,0.3389,1320.6708,0.204036,-388.263166,-388.253062,-388.252118,-388.29817,37.606,-2146.4503828011,-2160.5517650491,-2173.592657087,-1992.4188861161 -gdb_105251,CCC1(CC1C)N1CC1,2.04628,1.38066,1.04417,1.0627,90.21,-0.2219,0.0844,0.3063,1319.4809,0.215999,-368.368258,-368.358168,-368.357224,-368.402981,38.523,-2200.1256201341,-2215.1243402521,-2228.758228295,-2039.1802292871 -gdb_105252,CCC1(CC1O)C1CC1,1.83155,1.44995,1.03027,1.2541,85.62,-0.2456,0.0819,0.3275,1310.518,0.204447,-388.260526,-388.250461,-388.249517,-388.295869,38.108,-2144.7937590411,-2158.91961414,-2171.960506178,-1990.974987907 -gdb_105253,CCC1(CC1O)C1CN1,2.24124,1.32764,1.00028,2.1129,81.92,-0.2374,0.074,0.3114,1284.9451,0.193393,-404.300797,-404.290948,-404.290004,-404.335678,37.085,-2021.4600026361,-2034.8322194261,-2047.280115459,-1873.728696311 -gdb_105254,CCC1(CC1O)C1CO1,2.01313,1.46038,0.99769,1.2463,78.32,-0.255,0.0779,0.3329,1261.8517,0.180453,-424.186521,-424.176746,-424.175802,-424.221145,36.359,-1962.0217226471,-1974.551822359,-1986.406722387,-1820.866710642 -gdb_105255,CCC1(CC1O)N1CC1,2.08739,1.39697,1.06039,0.5287,82.89,-0.2231,0.0803,0.3034,1259.8963,0.192579,-404.29189,-404.282117,-404.281172,-404.326206,37.246,-2015.8707799731,-2029.2906874471,-2041.7379559711,-1867.7849310631 -gdb_105256,CCC1(CN1C)C1CC1,1.80708,1.52399,1.05886,1.2085,89.84,-0.2209,0.09,0.3109,1312.9458,0.216214,-368.373467,-368.363275,-368.36233,-368.408751,38.362,-2203.394314515,-2218.329028715,-2231.962289249,-2042.800956217 -gdb_105257,CCC1(CN1C)C1CO1,2.23048,1.32246,1.04802,1.7094,82.99,-0.2291,0.0815,0.3105,1278.2442,0.192363,-404.293312,-404.283398,-404.282454,-404.328587,36.639,-2016.7630977711,-2030.094526476,-2042.542422509,-1869.2790299921 -gdb_105258,CCC1(NC1C)C1CN1,2.34461,1.24878,1.00747,1.594,86.38,-0.2345,0.0736,0.3081,1323.7388,0.20602,-384.420266,-384.410369,-384.409425,-384.454954,37.4,-2084.1569368621,-2098.3875859641,-2111.428478002,-1929.566957167 -gdb_105259,CCC1(NC1C)C1CO1,1.87117,1.46723,1.02028,1.7079,82.44,-0.246,0.0746,0.3207,1299.2611,0.192743,-404.303888,-404.293838,-404.292894,-404.339397,36.787,-2023.399632955,-2036.6457204361,-2049.093616469,-1876.0624022821 -gdb_105260,CCC1(OC1C)C1CC1,2.13977,1.37411,0.99198,1.7324,85.66,-0.2569,0.0842,0.3411,1326.6724,0.204015,-388.271376,-388.261289,-388.260345,-388.306456,37.762,-2151.602231691,-2165.714281592,-2178.75517363,-1997.61842569 -gdb_105261,CCC1(OC1C)C1CN1,2.14872,1.39708,0.9997,2.2583,81.82,-0.2398,0.0767,0.3165,1295.7176,0.19302,-404.312457,-404.302527,-404.301583,-404.347477,36.694,-2028.7767575761,-2042.098146137,-2054.54604217,-1881.1326750021 -gdb_105262,CCC1(OC1C)C1CO1,2.18507,1.36581,1.02181,2.171,78.59,-0.2543,0.0758,0.3301,1275.612,0.179981,-424.192272,-424.182432,-424.181488,-424.22706,36.059,-1965.6305269061,-1978.119838533,-1989.974738561,-1824.578426377 -gdb_105263,CN1CC1(CO)C1CC1,2.43903,1.22503,1.03108,1.4329,83.02,-0.2167,0.0698,0.2865,1291.6726,0.19336,-404.290507,-404.280842,-404.279897,-404.324716,36.916,-2015.002935026,-2028.4906134721,-2040.937881996,-1866.849942653 -gdb_105264,CN1CC1(CO)C1CN1,2.50764,1.27471,1.07774,1.8804,78.72,-0.2263,0.0644,0.2907,1224.8882,0.182436,-420.337991,-420.328488,-420.327544,-420.372035,35.71,-1896.195401038,-1908.895555689,-1920.750455717,-1754.316243647 -gdb_105265,CN1CC1(CO)C1CO1,2.53775,1.25949,1.00169,1.0416,75.33,-0.2258,0.0664,0.2922,1250.6346,0.169199,-440.213995,-440.204397,-440.203453,-440.248731,35.248,-1830.6577335691,-1842.409722121,-1853.671626144,-1695.950376539 -gdb_105266,COC1(CC1C)C1CC1,1.98587,1.45413,1.07943,1.0304,86.12,-0.2395,0.0905,0.33,1280.8228,0.203983,-388.254191,-388.24408,-388.243136,-388.289373,37.741,-2140.818489526,-2154.915479211,-2167.956371249,-1986.898689443 -gdb_105267,COC1(CC1C)C1CN1,2.05444,1.46276,1.09443,1.3857,82.4,-0.2399,0.0843,0.3242,1244.5502,0.1929,-404.294458,-404.284484,-404.28354,-404.329784,36.703,-2017.4822230851,-2030.7760012501,-2043.223897283,-1870.0301582651 -gdb_105268,COC1(CC1C)C1CO1,2.19509,1.44339,1.03269,1.8241,79.01,-0.2482,0.0854,0.3336,1245.8327,0.180083,-424.178428,-424.168597,-424.167653,-424.213088,36.004,-1956.9432923101,-1969.4382515181,-1981.293151546,-1815.8108706291 -gdb_105269,COC1(CC1O)C1CC1,2.53073,1.26925,1.07491,2.2248,79.58,-0.2241,0.0717,0.2958,1239.8758,0.180501,-424.170398,-424.160751,-424.159807,-424.204775,36.438,-1951.90439504,-1964.5148159041,-1976.369715932,-1810.594388312 -gdb_105270,COC1(CC1O)C1CN1,2.58114,1.35514,1.02921,1.6176,74.68,-0.234,0.0662,0.3002,1203.8564,0.169645,-440.213867,-440.204407,-440.203462,-440.248663,35.209,-1830.5774124171,-1842.415997211,-1853.677273725,-1695.907705927 -gdb_105271,COC1(CC1O)C1CO1,2.27287,1.43849,1.04295,3.5237,71.4,-0.2383,0.0685,0.3068,1189.4028,0.156524,-460.100412,-460.090966,-460.090022,-460.134748,34.644,-1771.6543173171,-1782.6131344931,-1793.282042511,-1643.43352082 -gdb_105272,OCC1(CC1O)C1CC1,2.58727,1.21289,1.04548,2.3742,78.32,-0.2486,0.0649,0.3134,1251.1108,0.182079,-424.186831,-424.17757,-424.176625,-424.220819,35.864,-1962.216250437,-1975.0688897751,-1986.923162294,-1820.6621427081 -gdb_105273,OCC1(CC1O)C1CN1,2.78209,1.20249,0.98272,1.9408,74.73,-0.2415,0.0596,0.3011,1248.6184,0.170792,-440.226844,-440.217696,-440.216752,-440.260878,34.92,-1838.7205967101,-1850.7549643121,-1862.016868335,-1703.572728362 -gdb_105274,OCC1(CC1O)C1CO1,2.10054,1.46159,1.01081,1.7321,71.55,-0.2544,0.0714,0.3258,1206.4489,0.157047,-460.107198,-460.097603,-460.096659,-460.141912,35.036,-1775.9125933911,-1786.7779117261,-1797.446819744,-1647.928995296 -gdb_105275,OCC1(CC1O)N1CC1,2.75031,1.25911,1.02,3.259,75.05,-0.227,0.054,0.2809,1220.9288,0.169809,-440.217509,-440.208375,-440.207431,-440.251127,35.246,-1832.8628001951,-1844.9059529231,-1856.167856946,-1697.4538881031 -gdb_105276,CCC1(CC1C=O)C#C,2.34062,1.10252,0.89765,2.9883,85.08,-0.246,-0.0296,0.2164,1366.6424,0.155975,-385.859238,-385.849362,-385.848417,-385.894169,36.112,-1893.6671672771,-1904.3574106011,-1915.02569111,-1766.3317859791 -gdb_105277,CCC1(CC1C=O)C#N,2.3837,1.09983,0.90055,4.0004,79.11,-0.2667,-0.0459,0.2207,1341.6267,0.145667,-401.965514,-401.955969,-401.955025,-402.000356,34.012,-1811.7521424171,-1821.7609109671,-1831.83682298,-1690.7382867851 -gdb_105278,CCC1(CN1C=O)C#C,2.27599,1.25245,1.04765,3.3294,80.1,-0.2556,-0.0051,0.2505,1239.8945,0.144582,-401.91254,-401.902855,-401.901911,-401.947284,34.92,-1778.510480651,-1788.431397941,-1798.507309954,-1657.4351291371 -gdb_105279,CCC1(CN1C=O)C#N,2.45672,1.23969,0.97959,2.8508,75.22,-0.2757,-0.0267,0.2489,1230.1612,0.13429,-418.014435,-418.00514,-418.004196,-418.048821,32.874,-1693.846338862,-1703.122804409,-1712.605720417,-1578.923713093 -gdb_105280,CCC1(NC1C=O)C#C,2.37229,1.12445,0.90649,2.8368,81.4,-0.2473,-0.0389,0.2084,1337.8537,0.14453,-401.90035,-401.890591,-401.889647,-401.935302,35.274,-1770.861145941,-1780.735627565,-1790.811539578,-1649.916316299 -gdb_105281,CCC1(NC1C=O)C#N,2.40334,1.12416,0.91047,2.5606,75.6,-0.2693,-0.0557,0.2136,1312.6151,0.134101,-418.004833,-417.995397,-417.994452,-418.039707,33.244,-1687.8209974441,-1697.0089842221,-1706.491272721,-1573.2045960671 -gdb_105282,CCC1(OC1C=O)C#C,2.49635,1.27531,0.96768,2.9994,77.59,-0.2604,-0.0533,0.2072,1235.5581,0.131626,-421.778045,-421.768422,-421.767477,-421.812683,34.4,-1706.3845961911,-1715.455866295,-1724.938154794,-1591.980292856 -gdb_105283,CCC1(OC1C=O)C#N,2.46274,1.13178,0.91036,3.0955,71.77,-0.2812,-0.0686,0.2126,1294.2892,0.12105,-437.882147,-437.872774,-437.871829,-437.917031,32.605,-1623.105366765,-1631.444333866,-1640.33362636,-1515.232804611 -gdb_105284,CNC1(CC1C=O)C#N,2.3675,1.15042,0.9222,4.4949,75.88,-0.2528,-0.0537,0.1991,1296.3498,0.133875,-417.99605,-417.986532,-417.985588,-418.031012,33.658,-1682.3095858971,-1691.4461169371,-1700.929032945,-1567.748405312 -gdb_105285,COC1(CC1C=O)C#C,2.46193,1.15979,0.9462,3.9879,77.94,-0.2451,-0.0265,0.2186,1281.396,0.13178,-421.771858,-421.762221,-421.761277,-421.806596,34.514,-1702.5021980081,-1711.564682986,-1721.047598994,-1588.1606455731 -gdb_105286,COC1(CC1C=O)C#N,2.49181,1.15867,0.94741,4.1365,72.25,-0.2645,-0.0433,0.2212,1257.7384,0.12142,-437.876087,-437.866773,-437.865829,-437.91071,32.493,-1619.3026622251,-1627.6786523571,-1636.56857236,-1511.2663202221 -gdb_105287,NCC1(CN1C=O)C#N,2.30603,1.27189,1.06446,5.2171,71.56,-0.2633,-0.0224,0.2409,1184.6972,0.123469,-434.056796,-434.047534,-434.04659,-434.09135,32.403,-1571.824076267,-1580.232069358,-1589.121989361,-1463.384245977 -gdb_105288,OCC1(CC1C=O)C#C,2.44218,1.0927,0.90399,2.4765,78.05,-0.2538,-0.0349,0.2188,1313.2959,0.132804,-421.780605,-421.771068,-421.770123,-421.815269,34.565,-1707.9910192311,-1717.116255109,-1726.598543608,-1593.60303113 -gdb_105289,OCC1(CC1C=O)C#N,2.11165,1.26994,0.95619,4.3425,71.88,-0.2588,-0.0413,0.2175,1234.9316,0.122611,-437.885309,-437.876121,-437.875177,-437.919616,32.632,-1625.0895502231,-1633.544606489,-1642.434526492,-1516.8549153761 -gdb_105290,OCC1(CN1C=N)C#N,2.31986,1.30815,1.08056,3.1043,72.34,-0.2683,-0.0141,0.2542,1166.9368,0.123485,-434.03938,-434.030278,-434.029334,-434.073821,32.211,-1560.895379523,-1569.4037740541,-1578.293694057,-1452.384640716 -gdb_105291,OCC1(CN1C=O)C#C,2.25422,1.28721,1.05757,1.938,72.88,-0.261,-0.0131,0.2479,1184.3728,0.121332,-437.831965,-437.822589,-437.821645,-437.866605,33.417,-1591.6157101271,-1599.952794701,-1608.842714704,-1483.590035777 -gdb_105292,OCC1(CN1C=O)C#N,2.30417,1.27702,1.06213,3.9657,67.89,-0.2808,-0.0311,0.2498,1163.5013,0.110912,-453.934983,-453.925938,-453.924994,-453.969478,31.42,-1507.656260945,-1515.311870745,-1523.6087947431,-1405.916971757 -gdb_105293,OCC1(NC1C=O)C#C,2.35295,1.14641,0.9135,2.3439,74.4,-0.2544,-0.0455,0.2089,1282.9145,0.121354,-437.820256,-437.810836,-437.809892,-437.855107,33.691,-1584.268207246,-1592.577681424,-1601.467601427,-1476.374937295 -gdb_105294,OCC1(NC1C=O)C#N,2.39427,1.14165,0.91675,3.0377,68.66,-0.2766,-0.0621,0.2145,1259.0416,0.11092,-453.923743,-453.914643,-453.913699,-453.958477,31.682,-1500.603059785,-1508.2241565901,-1516.521080588,-1399.0137452481 -gdb_105295,OCC1(OC1C=O)C#C,2.44956,1.14245,0.91436,1.1957,70.62,-0.2667,-0.0568,0.21,1265.9728,0.108191,-457.697854,-457.688484,-457.687539,-457.732679,33.095,-1519.7307891231,-1527.183086007,-1535.479382496,-1418.558768071 -gdb_105296,OCC1(OC1C=O)C#N,2.49413,1.13763,0.91659,3.209,64.93,-0.2877,-0.0744,0.2133,1242.8652,0.097738,-473.799939,-473.79089,-473.789946,-473.834617,31.125,-1435.1858740441,-1441.950421064,-1449.654349057,-1340.298983136 -gdb_105297,CCC1(CC1C=O)C=O,2.50757,1.04277,0.91023,2.9792,79.34,-0.2597,-0.0496,0.21,1357.0215,0.156416,-423.041208,-423.031534,-423.03059,-423.076106,34.7,-1871.1791272441,-1881.9954998771,-1892.6644078951,-1743.5670144771 -gdb_105298,CCC1(CN1C=O)C=O,2.68908,1.17061,0.94582,1.0264,74.89,-0.2591,-0.0463,0.2128,1260.2741,0.144827,-439.091386,-439.081837,-439.080893,-439.126101,33.743,-1754.062102502,-1764.0677335071,-1774.1436455201,-1632.712529555 -gdb_105299,CCC1(NC1C=O)C=O,2.51552,1.06687,0.92173,2.1387,76.19,-0.2649,-0.06,0.2049,1327.0361,0.144818,-439.081577,-439.072032,-439.071088,-439.116515,33.863,-1747.906866721,-1757.915007762,-1767.990919775,-1626.697228281 -gdb_105300,CCC1(OC1C=O)C=O,2.55042,1.23043,0.9857,1.9151,71.85,-0.2685,-0.0704,0.198,1222.571,0.131847,-458.959041,-458.949515,-458.948571,-458.993925,33.18,-1683.2853623921,-1692.4168733601,-1701.8997893681,-1568.7794025991 -gdb_105301,COC1(CC1C=O)C=O,2.67436,1.09073,0.95734,3.6961,72.55,-0.2562,-0.0488,0.2074,1273.736,0.132095,-458.953032,-458.943541,-458.942597,-458.987798,33.238,-1679.5146608111,-1688.6681345941,-1698.151050602,-1564.9346549561 -gdb_105302,OCC1(CC1C=O)C=O,2.7556,1.02239,0.91126,2.0922,72.27,-0.2659,-0.0575,0.2084,1305.3779,0.133513,-458.964651,-458.955479,-458.954535,-458.999043,32.851,-1686.8056878821,-1696.1593370361,-1705.6422530441,-1571.990993661 -gdb_105303,OCC1(CN1C=O)C=O,2.81896,1.19579,0.98667,2.5784,67.85,-0.2618,-0.0575,0.2043,1187.8919,0.121939,-475.014904,-475.005832,-475.004888,-475.049219,31.913,-1569.7357263151,-1578.2629461161,-1587.1528661191,-1461.250087868 -gdb_105304,OCC1(NC1C=O)C=O,2.3959,1.40001,1.04707,1.7205,66.35,-0.2642,-0.0605,0.2037,1133.3842,0.122264,-475.003682,-474.994677,-474.993733,-475.037869,31.714,-1562.6938203171,-1571.263083221,-1580.153003224,-1454.127860718 -gdb_105305,OCC1(OC1C=O)C=O,2.83288,1.04616,0.92302,0.7684,64.9,-0.2761,-0.0782,0.1979,1261.3464,0.108761,-494.880569,-494.871523,-494.870579,-494.914988,31.608,-1497.7102432951,-1505.365225586,-1513.662149584,-1396.0274299171 -gdb_105306,CCC1(CC2CC12)C#C,2.31701,1.46432,1.12092,0.5587,88.05,-0.2472,0.0555,0.3028,1196.1536,0.18129,-349.894879,-349.885743,-349.884799,-349.928258,35.77,-2052.365448395,-2065.2977813761,-2077.152681404,-1910.9412350291 -gdb_105307,CCC1(CC2CC12)C#N,2.35987,1.46168,1.12899,3.9353,82.54,-0.2737,0.0373,0.311,1170.5216,0.171135,-366.004111,-365.995328,-365.994384,-366.037349,33.615,-1972.3053401391,-1984.5700035441,-1995.831907567,-1837.1700219711 -gdb_105308,CCC1(CC2CN12)C#C,2.35352,1.50935,1.15423,1.7486,84.63,-0.2349,0.0399,0.2748,1156.953,0.169487,-365.930783,-365.921775,-365.92083,-365.964055,34.972,-1926.2913601871,-1938.4148340671,-1949.676110581,-1791.1773773251 -gdb_105309,CCC1(CC2CN12)C#N,2.40093,1.50564,1.16284,4.7972,79.11,-0.2548,0.0207,0.2754,1131.6802,0.159249,-382.038551,-382.029876,-382.028931,-382.071729,32.871,-1845.312578755,-1856.7558328791,-1867.424113388,-1716.5169840141 -gdb_105310,CCC1(CC2NC12)C#C,2.3042,1.49177,1.13104,1.4462,84.73,-0.2328,0.052,0.2848,1169.9652,0.169829,-365.934724,-365.925704,-365.92476,-365.968067,35.016,-1928.7643731561,-1940.8803169281,-1952.142220951,-1793.6949434331 -gdb_105311,CCC1(CC2NC12)C#N,2.34169,1.49091,1.13927,3.5085,79.29,-0.2495,0.0334,0.2829,1144.2545,0.159653,-382.043531,-382.034871,-382.033927,-382.07671,32.867,-1848.437573575,-1859.8902403341,-1870.559148352,-1719.6426063431 -gdb_105312,CCC1(CC2OC12)C#C,2.30115,1.50479,1.13536,1.2697,80.69,-0.2525,0.0439,0.2964,1149.2431,0.156994,-385.818898,-385.809952,-385.809008,-385.852259,34.277,-1868.353454217,-1879.6272809111,-1890.296188929,-1740.0328837891 -gdb_105313,CCC1(CC2OC12)C#N,2.34029,1.50249,1.14321,2.5002,75.36,-0.2762,0.0244,0.3005,1123.9224,0.146793,-401.926647,-401.918063,-401.917118,-401.959836,32.145,-1787.3627501141,-1797.9745548131,-1808.049839317,-1665.3116221051 -gdb_105314,CCC1(CN2CC12)C#N,2.41044,1.46741,1.1266,4.274,78.85,-0.2533,0.0272,0.2805,1149.8036,0.159495,-382.038729,-382.030082,-382.029138,-382.071935,32.667,-1845.424275357,-1856.8850997331,-1867.554007751,-1716.646250868 -gdb_105315,CCC1(NC2CC12)C#N,2.37454,1.51636,1.15176,3.0483,79.41,-0.2366,0.0193,0.2559,1136.8762,0.159432,-382.03889,-382.030213,-382.029269,-382.072054,33.103,-1845.525304306,-1856.9673034121,-1867.63621143,-1716.720924439 -gdb_105316,CCC1(OC2CC12)C#C,2.35355,1.55717,1.16093,1.5883,81.02,-0.2413,0.028,0.2692,1135.6557,0.156899,-385.812548,-385.803648,-385.802704,-385.845806,34.345,-1864.368772067,-1875.671464175,-1886.340372193,-1735.983568212 -gdb_105317,CCC1(OC2CC12)C#N,2.39364,1.55535,1.16822,4.0504,75.64,-0.2635,0.0088,0.2723,1111.1022,0.146493,-401.919165,-401.910572,-401.909628,-401.952372,32.326,-1782.6677277761,-1793.273884894,-1803.349796907,-1660.6278949291 -gdb_105318,CNC1(CC2CC12)C#N,2.38666,1.51837,1.15988,4.4825,79.42,-0.2355,0.0306,0.2661,1130.0856,0.159679,-382.03965,-382.03097,-382.030026,-382.072777,33.066,-1846.002211146,-1857.4423277251,-1868.111235743,-1717.174613446 -gdb_105319,CNC1(CC2NC12)C#N,2.392,1.54567,1.17335,4.0378,76.18,-0.2328,0.0259,0.2587,1101.9312,0.148336,-398.080454,-398.071936,-398.070991,-398.113455,32.187,-1723.002917038,-1733.655509822,-1743.730794326,-1600.473627171 -gdb_105320,CNC1(CC2OC12)C#N,2.40009,1.55316,1.17648,3.1067,72.26,-0.2404,0.0163,0.2567,1082.7321,0.135428,-417.962368,-417.95391,-417.952966,-417.995393,31.513,-1661.1738277591,-1670.9755183391,-1680.458434347,-1545.397162241 -gdb_105321,CNC1(CN2CC12)C#N,2.44939,1.51935,1.15609,4.6637,75.81,-0.238,0.0185,0.2565,1110.3027,0.147996,-398.073566,-398.06501,-398.064066,-398.106671,32.131,-1718.680635046,-1729.309382488,-1739.385294501,-1596.216606115 -gdb_105322,COC1(CC2CC12)C#C,2.44643,1.53345,1.17852,0.9845,81.46,-0.2482,0.0376,0.2858,1122.2343,0.157307,-385.811555,-385.802671,-385.801726,-385.844763,34.105,-1863.74565563,-1875.058387882,-1885.726668391,-1735.329076325 -gdb_105323,COC1(CC2CC12)C#N,2.48244,1.53288,1.18639,3.3967,76.11,-0.2712,0.0193,0.2906,1097.4206,0.146935,-401.918931,-401.910339,-401.909395,-401.952085,32.104,-1782.5208906701,-1793.1276752971,-1803.20358731,-1660.4477998461 -gdb_105324,COC1(CC2NC12)C#C,2.45169,1.54452,1.18116,1.9206,78.01,-0.2348,0.0345,0.2693,1102.4893,0.145663,-401.8463,-401.837502,-401.836558,-401.87952,33.403,-1736.944284491,-1747.421802264,-1757.497714277,-1614.912609261 -gdb_105325,COC1(CC2NC12)C#N,2.48419,1.546,1.18969,2.8325,72.75,-0.2515,0.0158,0.2672,1077.4383,0.135286,-417.953355,-417.944859,-417.943915,-417.986493,31.414,-1655.518089142,-1665.29593438,-1674.778850388,-1539.8123321411 -gdb_105326,COC1(CC2OC12)C#C,2.45597,1.55543,1.1856,2.5047,74.02,-0.2527,0.0262,0.2788,1082.2091,0.132864,-421.730046,-421.721331,-421.720387,-421.76327,32.642,-1676.2647917001,-1685.905839976,-1695.388755984,-1560.973190639 -gdb_105327,COC1(CC2OC12)C#N,2.48984,1.55558,1.19374,2.2799,68.86,-0.2761,0.0063,0.2824,1057.5927,0.122426,-437.835969,-437.827546,-437.826602,-437.869123,30.693,-1594.1282561631,-1603.0633568141,-1611.953276817,-1485.170103439 -gdb_105328,COC1(CN2CC12)C#C,2.49595,1.54084,1.17425,1.4877,77.8,-0.2373,0.0265,0.2637,1102.1617,0.14568,-401.846789,-401.838043,-401.837099,-401.879951,33.137,-1737.251136392,-1747.761284633,-1757.837196646,-1615.1830656401 -gdb_105329,COC1(CN2CC12)C#N,2.53904,1.53748,1.18219,3.4776,72.56,-0.2567,0.007,0.2637,1077.6008,0.135254,-417.952632,-417.944178,-417.943234,-417.985714,31.181,-1655.064400135,-1664.868600751,-1674.351516759,-1539.32350263 -gdb_105330,NCC1(CC2CN12)C#N,2.31457,1.61619,1.19386,4.3133,75.57,-0.2489,0.0176,0.2665,1083.1807,0.148658,-398.082318,-398.073822,-398.072877,-398.115337,32.255,-1724.172593814,-1734.8389917961,-1744.9142763,-1601.6545991091 -gdb_105331,NCC1(NC2CC12)C#N,2.33906,1.56337,1.17129,4.1077,75.92,-0.2384,0.0228,0.2612,1101.4873,0.148888,-398.079686,-398.071168,-398.070224,-398.112689,32.462,-1722.520990126,-1733.17358291,-1743.249494923,-1599.992955277 -gdb_105332,NCC1(OC2CC12)C#N,2.39824,1.58365,1.18322,5.0948,72.22,-0.2494,0.011,0.2604,1078.7587,0.13584,-417.958971,-417.950519,-417.949575,-417.991969,31.772,-1659.0421796861,-1668.84763532,-1678.330551328,-1543.248571425 -gdb_105333,OCC1(CC2CC12)C#C,2.45198,1.44626,1.13048,1.6194,81.01,-0.2468,0.0435,0.2903,1143.5344,0.158225,-385.818092,-385.809319,-385.808375,-385.851224,34.154,-1867.847681963,-1879.2300677141,-1889.898975732,-1739.3834119741 -gdb_105334,OCC1(CC2CC12)C#N,2.46319,1.45397,1.1383,3.3437,75.51,-0.2679,0.0266,0.2945,1119.0573,0.147932,-401.925941,-401.917472,-401.916528,-401.959028,32.111,-1786.9197287601,-1797.603696994,-1807.679609007,-1664.8045948331 -gdb_105335,OCC1(CC2CN12)C#C,2.49864,1.48871,1.16467,0.9872,77.59,-0.2422,0.0279,0.2701,1104.6355,0.146407,-401.853085,-401.84444,-401.843496,-401.886126,33.344,-1741.2019330561,-1751.7754597061,-1761.851371719,-1619.0579337151 -gdb_105336,OCC1(CC2CN12)C#N,2.52213,1.49361,1.17346,3.7912,72.05,-0.2611,0.0099,0.271,1080.2551,0.135973,-417.959438,-417.951063,-417.950119,-417.992453,31.409,-1659.335226389,-1669.189000216,-1678.671916224,-1543.552285781 -gdb_105337,OCC1(CC2NC12)C#C,2.30769,1.5143,1.14052,2.7057,77.48,-0.2333,0.0493,0.2825,1119.753,0.146474,-401.854237,-401.845431,-401.844487,-401.887481,33.725,-1741.9248234241,-1752.3973211251,-1762.473233138,-1619.9082084101 -gdb_105338,OCC1(CC2NC12)C#N,2.35214,1.53206,1.16156,4.219,72.4,-0.2509,0.0335,0.2844,1087.1063,0.136035,-417.962557,-417.954012,-417.953068,-417.995801,31.664,-1661.29242696,-1671.039524257,-1680.522440265,-1545.653185913 -gdb_105339,OCC1(CC2OC12)C#C,2.42589,1.4887,1.146,2.5321,73.69,-0.2548,0.0328,0.2876,1096.6759,0.133853,-421.741184,-421.732583,-421.731638,-421.774352,32.698,-1683.253986942,-1692.966571244,-1702.448859743,-1567.9272453771 -gdb_105340,OCC1(CC2OC12)C#N,2.42574,1.50111,1.15444,1.8775,68.4,-0.2745,0.0142,0.2887,1072.0297,0.123555,-437.847719,-437.83944,-437.838495,-437.880776,30.664,-1601.5014869131,-1610.5269488601,-1619.4162413541,-1492.482465816 -gdb_105341,OCC1(CN2CC12)C#C,2.50329,1.45246,1.12666,1.3314,77.29,-0.2365,0.0344,0.2709,1123.2662,0.146686,-401.853558,-401.844937,-401.843993,-401.886651,33.133,-1741.498744813,-1752.0873316791,-1762.163243692,-1619.38737594 -gdb_105342,OCC1(CN2CC12)C#N,2.52042,1.45808,1.13476,3.2752,71.9,-0.255,0.0165,0.2715,1098.9779,0.136265,-417.960044,-417.951707,-417.950763,-417.993104,31.165,-1659.715496843,-1669.5931160121,-1679.07603202,-1543.9607941401 -gdb_105343,OCC1(NC2CC12)C#N,2.31474,1.58798,1.17821,4.3867,72.26,-0.2494,0.0121,0.2615,1076.6018,0.136628,-417.959695,-417.95148,-417.950536,-417.992562,31.23,-1659.4964962021,-1669.4506714691,-1678.933587477,-1543.6206842621 -gdb_105344,OCC1(OC2CC12)C#C,2.35037,1.60282,1.18225,2.636,73.86,-0.2517,0.0198,0.2716,1078.8939,0.133854,-421.733103,-421.724604,-421.72366,-421.76608,32.676,-1678.1830867131,-1687.959676933,-1697.442592941,-1562.736490929 -gdb_105345,OCC1(OC2CC12)C#N,2.39798,1.59591,1.18791,5.0723,68.54,-0.2745,0.0008,0.2753,1055.5461,0.123461,-437.838598,-437.830415,-437.82947,-437.871454,30.672,-1595.7779773241,-1604.863680135,-1613.752972629,-1486.632826918 -gdb_105346,CCC1(CC2CC12)C=O,2.06538,1.56549,1.13175,2.4264,82.28,-0.2449,-0.019,0.2259,1187.4324,0.181388,-387.072137,-387.06301,-387.062066,-387.106226,34.453,-2026.9205859541,-2039.8579390071,-2051.712839035,-1885.6858803061 -gdb_105347,CCC1(CC2CN12)C=O,2.29269,1.53903,1.1675,2.7803,78.69,-0.2429,-0.0245,0.2184,1141.0478,0.1696,-403.112607,-403.103614,-403.10267,-403.146505,33.672,-1903.7117038401,-1915.8439628461,-1927.105866869,-1768.7345179401 -gdb_105348,CCC1(CC2NC12)C=O,2.04029,1.60863,1.14278,1.4944,78.95,-0.235,-0.0215,0.2135,1160.7443,0.169912,-403.111695,-403.102672,-403.101728,-403.1457,33.728,-1903.139415632,-1915.252849368,-1926.514753391,-1768.229373195 -gdb_105349,CCC1(CC2OC12)C=O,2.0354,1.62995,1.14687,2.0096,74.83,-0.251,-0.0283,0.2227,1139.9752,0.15699,-422.994629,-422.985653,-422.984709,-423.028721,33.058,-1841.950385533,-1853.2047594481,-1863.8736674661,-1713.8325005121 -gdb_105350,CCC1(CN2CC12)C=O,2.12503,1.55727,1.13107,3.3073,78.53,-0.2402,-0.0278,0.2124,1166.8162,0.169743,-403.107686,-403.098658,-403.097714,-403.141939,33.508,-1900.623732051,-1912.7340282421,-1923.995932265,-1765.869311846 -gdb_105351,CCC1(OC2CC12)C=O,2.23579,1.57297,1.22563,1.8592,74.82,-0.2398,-0.0298,0.21,1108.1449,0.156721,-422.992595,-422.983548,-422.982604,-423.027053,33.242,-1840.6740322271,-1851.883853003,-1862.552761021,-1712.7858155001 -gdb_105352,CNC1(CN2CC12)C=O,2.58074,1.50274,1.14953,1.3392,75.68,-0.2254,-0.0312,0.1941,1110.3768,0.158744,-419.149616,-419.140811,-419.139867,-419.183145,32.731,-1778.331013077,-1789.692063522,-1800.36097154,-1649.499650323 -gdb_105353,COC1(CC2CC12)C=O,2.2071,1.65107,1.19075,1.5708,75.91,-0.2429,-0.031,0.2119,1106.1607,0.157303,-422.991601,-422.982739,-422.981795,-423.025217,32.909,-1840.0502882811,-1851.376198222,-1862.04510624,-1711.6337089761 -gdb_105354,COC1(CC2NC12)C=O,2.19793,1.67439,1.19544,0.7222,72.4,-0.2388,-0.0352,0.2036,1085.3277,0.145705,-439.02593,-439.017185,-439.016241,-439.059495,32.191,-1712.9878733981,-1723.498021639,-1733.573933652,-1590.916665101 -gdb_105355,COC1(CC2OC12)C=O,2.1866,1.69609,1.19967,0.9945,68.43,-0.2499,-0.0427,0.2073,1065.4001,0.132892,-458.908896,-458.900235,-458.89929,-458.942439,31.474,-1651.8189235871,-1661.49322984,-1670.975518339,-1536.471474225 -gdb_105356,COC1(CN2CC12)C=O,2.24966,1.65779,1.18957,2.8342,72.26,-0.2406,-0.0394,0.2012,1085.8337,0.145633,-439.025546,-439.016803,-439.015859,-439.059142,31.994,-1712.7469099421,-1723.2583132011,-1733.334225214,-1590.695154424 -gdb_105357,OCC1(CC2CC12)C=O,2.81331,1.33842,1.13006,3.2425,75.38,-0.2515,-0.0323,0.2192,1135.2622,0.158893,-422.999848,-422.991382,-422.990437,-423.032874,32.449,-1845.2253550041,-1856.7997585091,-1867.468039018,-1716.4385453891 -gdb_105358,OCC1(CC2CN12)C=O,2.83569,1.3925,1.16958,2.8507,71.59,-0.2475,-0.0401,0.2074,1091.9925,0.146915,-439.036315,-439.027905,-439.026961,-439.069361,31.762,-1719.5045543631,-1730.2249181191,-1740.300830132,-1597.1076688951 -gdb_105359,OCC1(CC2NC12)C=O,2.82401,1.35402,1.13881,4.2056,72.12,-0.2413,-0.0355,0.2058,1109.5884,0.147351,-439.037513,-439.029143,-439.028199,-439.070503,31.75,-1720.256310145,-1731.001774261,-1741.077686274,-1597.824284173 -gdb_105360,OCC1(CC2OC12)C=O,2.83584,1.35894,1.14244,3.1133,68.26,-0.2592,-0.0426,0.2166,1089.1747,0.134448,-458.920434,-458.912127,-458.911183,-458.953448,31.063,-1659.0591224291,-1668.9555668681,-1678.438482876,-1543.3797208061 -gdb_105361,OCC1(CN2CC12)C=O,2.88292,1.34226,1.12557,2.0389,71.74,-0.2472,-0.0406,0.2067,1115.0405,0.147265,-439.035183,-439.026837,-439.025893,-439.068198,31.512,-1718.7942141751,-1729.554738507,-1739.63065052,-1596.377875928 -gdb_105362,OCC1(OC2CC12)C=O,2.90597,1.38495,1.15378,3.8918,68.38,-0.2472,-0.0471,0.2001,1087.4533,0.134128,-458.913778,-458.905416,-458.904472,-458.946945,31.331,-1654.8824225251,-1664.744353969,-1674.227269977,-1539.2990297791 -gdb_105363,CCC1(CC1)OC2CC2,2.49359,1.16521,0.92307,1.0095,86.06,-0.2369,0.0823,0.3192,1395.2184,0.203743,-388.255579,-388.245677,-388.244733,-388.291033,37.421,-2141.6894720181,-2155.9176110841,-2168.958503122,-1987.9403543831 -gdb_105364,CCC1(CC1)CC2CC2,2.93568,0.92458,0.83444,0.2886,92.62,-0.26,0.0877,0.3478,1556.4191,0.228458,-352.333935,-352.323793,-352.322849,-352.369781,38.584,-2327.191800071,-2343.0470699741,-2357.273954022,-2160.573727864 -gdb_105365,CCC1(CC2CC2)CO1,2.91221,0.99667,0.82886,1.583,85.65,-0.256,0.0886,0.3446,1492.8343,0.204618,-388.262998,-388.253155,-388.252211,-388.298368,36.876,-2146.344961289,-2160.6101233861,-2173.651015424,-1992.5431328981 -gdb_105366,CCC1(CC1)CC1OC1,2.55308,1.06067,0.87413,1.6887,85.74,-0.2555,0.0822,0.3377,1445.7978,0.204646,-388.259314,-388.249503,-388.248558,-388.294672,36.751,-2144.0332181331,-2158.3184605181,-2171.358725047,-1990.2238596341 -gdb_105367,CCC1(CC2CO2)CO1,2.99348,0.98331,0.82268,2.4087,78.13,-0.2619,0.0805,0.3424,1451.4499,0.180725,-424.185242,-424.175652,-424.174708,-424.220495,35.103,-1961.2191386361,-1973.8653275131,-1985.7202275411,-1820.4588297921 -gdb_105368,CCC1(CC1)CN2CC2,2.38741,1.13861,0.91399,0.9226,89.88,-0.2308,0.0831,0.3139,1423.854,0.216808,-368.371458,-368.36156,-368.360616,-368.406732,37.442,-2202.133648934,-2217.2528507801,-2230.886738823,-2041.534015546 -gdb_105369,CCC1(CN2CC2)CO1,3.0656,0.97201,0.87593,1.7618,82.48,-0.2384,0.0807,0.3191,1448.3508,0.192766,-404.296918,-404.287236,-404.286292,-404.332124,35.825,-2019.025895225,-2032.5029060181,-2044.950802051,-1871.4985293251 -gdb_105370,COC1(CC1)CC2CC2,2.86111,1.00024,0.89592,0.9696,85.72,-0.2289,0.0833,0.3121,1449.9429,0.204154,-388.247942,-388.238005,-388.237061,-388.283554,37.169,-2136.8971857851,-2151.103362036,-2164.144254074,-1983.2472145721 -gdb_105371,COC1(CC2CO2)CC1,2.68869,1.06289,0.88278,1.6849,78.38,-0.2479,0.0776,0.3255,1391.4753,0.180397,-424.174746,-424.165082,-424.164138,-424.21005,35.333,-1954.6328041721,-1967.2325573831,-1979.087457411,-1813.9044982871 -gdb_105372,COC1(CC1)CN2CC2,2.40504,1.35635,1.08003,1.3426,82.23,-0.2147,0.0835,0.2982,1234.4777,0.192823,-404.281496,-404.271836,-404.270892,-404.316461,36.029,-2009.348451427,-2022.8392674181,-2035.287163451,-1861.6698558581 -gdb_105373,C1CC1OC2(CC2)CO,2.45649,1.27639,0.99237,2.0263,78.93,-0.2477,0.0857,0.3335,1278.7677,0.180895,-424.178905,-424.169496,-424.168552,-424.213366,35.75,-1957.242614103,-1970.002382109,-1981.857282137,-1815.985318131 -gdb_105374,C1CC1CC2(CC2)CO,3.07471,0.92445,0.84436,1.5549,85.75,-0.2523,0.0751,0.3274,1490.6079,0.205026,-388.257332,-388.247403,-388.246458,-388.292814,37.309,-2142.7894952951,-2157.0006916181,-2170.040956147,-1989.0579479121 -gdb_105375,OCC1(CC2CC2)CN1,3.00174,0.98909,0.82981,2.5011,82.4,-0.2331,0.0658,0.2988,1456.1182,0.194071,-404.302587,-404.292838,-404.291894,-404.33775,36.294,-2022.5832437461,-2036.0182114361,-2048.466107469,-1875.0288949591 -gdb_105376,OCC1(CC2CC2)CO1,3.06461,0.99301,0.83905,1.8517,78.38,-0.2573,0.0844,0.3417,1430.2863,0.181585,-424.188157,-424.178764,-424.17782,-424.223137,35.154,-1963.0483273711,-1975.818135521,-1987.673035549,-1822.11670857 -gdb_105377,OCC1(CC1)CC1OC1,2.63959,1.20895,0.96074,3.0508,78.83,-0.2493,0.083,0.3324,1292.5895,0.182197,-424.186361,-424.17725,-424.176306,-424.220229,34.783,-1961.921321207,-1974.8680868951,-1986.722986923,-1820.2919123981 -gdb_105378,OCC1(CC2CO2)CN1,2.61841,1.16112,0.91924,2.0368,75.01,-0.2498,0.0552,0.305,1306.3111,0.170375,-440.223441,-440.214139,-440.213195,-440.258066,34.31,-1836.5851835831,-1848.5229147991,-1859.784818822,-1701.8081730541 -gdb_105379,OCC1(CC2CO2)CO1,3.14895,0.97988,0.83262,0.8677,70.99,-0.2669,0.0772,0.3442,1388.6116,0.157638,-460.110019,-460.100879,-460.099935,-460.144844,33.395,-1777.6827962801,-1788.8336312101,-1799.5025392281,-1649.768851684 -gdb_105380,C1CC1(CN2CC2)CO,2.43647,1.22465,0.99927,3.0432,83.05,-0.2407,0.0749,0.3157,1301.6816,0.194273,-404.298734,-404.289483,-404.288538,-404.33297,35.307,-2020.165451569,-2033.912918741,-2046.360187265,-1872.029401939 -gdb_105381,OCC1(CN2CC2)CN1,3.206,0.97284,0.8814,1.8791,79.12,-0.2333,0.0676,0.3009,1402.3028,0.182258,-420.33706,-420.327478,-420.326534,-420.372046,35.234,-1895.611190159,-1908.2617715991,-1920.116671627,-1754.323146246 -gdb_105382,OCC1(CN2CC2)CO1,3.30053,0.96417,0.87648,2.6115,75.16,-0.2444,0.0739,0.3183,1390.3849,0.169968,-440.221642,-440.212491,-440.211547,-440.256177,33.991,-1835.456294892,-1847.488779967,-1858.75068399,-1700.622808553 -gdb_105383,CC1CC1(CO)CC=O,2.86579,1.04658,0.8897,3.055,79.97,-0.2463,-0.0224,0.2239,1378.1578,0.179908,-424.219899,-424.209557,-424.208613,-424.255733,37.207,-1982.9667180491,-1995.1410201581,-2006.9959201861,-1842.5709919341 -gdb_105384,CC1CC1(CO)NC=O,2.64099,1.22105,0.98672,4.9098,76.75,-0.2478,0.0132,0.261,1265.8011,0.170104,-440.29736,-440.287724,-440.286779,-440.331882,35.681,-1882.9700213541,-1894.6981645641,-1905.9594410781,-1748.1283773981 -gdb_105385,CC1CC1(CO)OC=N,2.50049,1.14439,0.91056,3.6247,78.56,-0.2496,0.0342,0.2838,1353.7969,0.1685,-440.262046,-440.25183,-440.250886,-440.297427,36.722,-1860.8101685281,-1872.174356518,-1883.436260541,-1726.5075548031 -gdb_105386,CC1CC1(CO)OC=O,2.52988,1.14075,0.90982,4.6436,73.6,-0.2609,0.017,0.2779,1329.1761,0.156306,-460.165526,-460.155538,-460.154593,-460.200535,35.703,-1812.5139383431,-1823.132645641,-1833.8009261501,-1684.7154554031 -gdb_105387,CC1NC1(CO)CC=O,2.98834,1.03897,0.88025,3.2838,76.77,-0.2448,-0.0205,0.2243,1366.9843,0.168396,-440.262826,-440.252625,-440.251681,-440.298298,36.53,-1861.2996255481,-1872.6732261731,-1883.935130196,-1727.054115142 -gdb_105388,CC1OC1(CO)CC=O,1.88952,1.24882,0.90478,2.2739,72.45,-0.2537,-0.0286,0.2251,1346.7448,0.155543,-460.14844,-460.138225,-460.137281,-460.185021,35.7,-1801.7923195691,-1812.268582324,-1822.937490342,-1674.9802807771 -gdb_105389,CCC1(CC1C)NC=O,1.71681,1.48525,1.07642,3.257,83.15,-0.244,0.0304,0.2745,1290.1213,0.192578,-404.371487,-404.361072,-404.360127,-404.407122,37.957,-2065.8186138461,-2078.8356605421,-2091.282929066,-1918.5604493071 -gdb_105390,CCC1(CC1C)OC=O,1.91551,1.26441,0.9323,4.1477,80,-0.2689,0.0063,0.2753,1371.1147,0.17973,-424.244424,-424.234225,-424.233281,-424.279651,36.931,-1998.3563762741,-2010.6204121701,-2022.475312198,-1857.5797521961 -gdb_105391,CCC1(CC1O)NC=O,1.74862,1.5119,1.09266,2.8692,75.81,-0.2457,0.0244,0.2702,1231.4869,0.169221,-440.295927,-440.285958,-440.285014,-440.330975,36.468,-1882.0708009571,-1893.58998367,-1904.851887693,-1747.5592267351 -gdb_105392,CCC1(CC1O)OC=N,1.98345,1.26163,0.94721,3.397,77.8,-0.2556,0.0228,0.2784,1335.1221,0.168246,-440.263496,-440.253396,-440.252452,-440.298772,36.698,-1861.720056578,-1873.1570356121,-1884.4189396351,-1727.351554408 -gdb_105393,CCC1(CC1O)OC=O,1.97262,1.26348,0.94217,4.3403,72.9,-0.2667,0.0044,0.2711,1314.8717,0.155964,-460.166366,-460.15644,-460.155496,-460.201405,35.734,-1813.0410459031,-1823.698658759,-1834.3675667771,-1685.2613882331 -gdb_105394,CCC1(CC=O)CC1C,2.01992,1.14747,0.92817,2.7496,86.44,-0.2437,-0.0199,0.2238,1418.7136,0.202889,-388.296678,-388.28591,-388.284966,-388.333682,38.721,-2167.479464409,-2181.1641806811,-2194.205072719,-2014.7029857241 -gdb_105395,CCC1(CC=O)CC1O,2.54137,1.07713,0.86436,3.6102,79.29,-0.2436,-0.0204,0.2233,1385.4461,0.179302,-424.219716,-424.209302,-424.208358,-424.256004,37.498,-1982.8518839021,-1994.981005363,-2006.835905391,-1842.7410468731 -gdb_105396,CCC1(CC=O)CN1C,2.10185,1.19675,0.97345,2.8191,83.43,-0.228,-0.0205,0.2075,1353.1579,0.191119,-404.330584,-404.319982,-404.319038,-404.36728,37.797,-2040.1516132191,-2053.0513157321,-2065.499211765,-1893.5592357291 -gdb_105397,CCC1(CC=O)NC1C,1.92347,1.19589,0.85558,1.4278,83.71,-0.2434,-0.0296,0.2138,1447.7513,0.191361,-404.338599,-404.327996,-404.327052,-404.374922,38.009,-2045.1810978541,-2058.080172858,-2070.528068891,-1898.3546595071 -gdb_105398,CCC1(CC=O)OC1C,2.02156,1.19268,0.85897,2.8758,79.79,-0.2454,-0.0226,0.2228,1424.5063,0.178597,-424.226701,-424.216141,-424.215196,-424.263162,37.353,-1987.2350342671,-1999.2725394141,-2011.126811933,-1847.2327562951 -gdb_105399,CN1CC1(CO)CC=O,2.33558,1.21998,0.97604,4.3306,76.46,-0.2315,-0.0106,0.2209,1283.5646,0.167824,-440.251708,-440.241437,-440.240493,-440.287567,36.409,-1854.3229804861,-1865.6526554811,-1876.914559504,-1720.320316063 -gdb_105400,COC1(CC=O)CC1C,2.27449,1.14614,0.97877,2.8323,79.71,-0.2431,-0.0185,0.2245,1339.6464,0.178859,-424.214067,-424.203607,-424.202663,-424.250229,37.172,-1979.3070855611,-1991.407341608,-2003.262241636,-1839.1171823981 -gdb_105401,COC1(CC=O)CC1O,2.90031,1.11515,0.91809,1.2236,72.3,-0.2336,-0.0262,0.2074,1288.1696,0.1557,-460.133845,-460.123925,-460.12298,-460.169149,35.647,-1792.6338257141,-1803.2952036241,-1813.963484133,-1665.020457929 -gdb_105402,OCC1(CC1O)NC=O,2.31971,1.45902,1.17116,4.7527,68.9,-0.2512,0.0036,0.2547,1106.1714,0.14758,-476.226058,-476.217306,-476.216362,-476.259358,33.295,-1701.8941417871,-1712.399269956,-1722.475181969,-1579.4006199331 -gdb_105403,OCC1(CC1O)OC=N,2.32295,1.22788,1.03372,3.0026,70.89,-0.253,0.0231,0.2761,1229.4031,0.145249,-476.184498,-476.174823,-476.173879,-476.219225,35.174,-1675.8148677471,-1685.7408051091,-1695.8167171221,-1554.216801236 -gdb_105404,OCC1(CC1O)OC=O,2.30578,1.23135,1.03115,4.2305,66.07,-0.265,0.0063,0.2713,1208.5113,0.132823,-496.08728,-496.077712,-496.076768,-496.121893,34.327,-1627.0806362801,-1636.185164361,-1645.668080369,-1512.1485978761 -gdb_105405,OCC1(CC=O)CC1O,2.4881,1.04707,0.93432,3.0827,72.09,-0.2389,-0.0278,0.2111,1324.7227,0.156666,-460.1427,-460.132976,-460.132032,-460.177912,35.463,-1798.1904179091,-1808.974787583,-1819.643695601,-1670.5193192961 -gdb_105406,CCC1(CCC1)CC=O,2.22549,1.23488,0.95484,2.6912,85.63,-0.2455,-0.0211,0.2244,1345.1961,0.204305,-388.295617,-388.28561,-388.284666,-388.330993,36.97,-2166.81367736,-2180.9759279811,-2194.016820019,-2013.015614023 -gdb_105407,CCC1(CC=O)CCO1,2.28992,1.26924,0.97716,3.295,78.54,-0.244,-0.0229,0.2212,1290.3691,0.180358,-424.223816,-424.213937,-424.212993,-424.259565,35.384,-1985.4246708021,-1997.8895095781,-2009.744409606,-1844.9756064221 -gdb_105408,CCC1(COC1)CC=O,2.30686,1.24883,0.97924,3.7524,78.71,-0.2495,-0.0226,0.2269,1295.2039,0.180641,-424.212972,-424.203248,-424.202304,-424.248127,35.109,-1978.6199632061,-1991.182065877,-2003.0369659051,-1837.7981584801 -gdb_105409,CCC1(CCC1)NC=O,2.03207,1.43719,1.07909,3.4617,82.42,-0.2439,0.0313,0.2752,1247.6426,0.193697,-404.37249,-404.362672,-404.361728,-404.407238,36.464,-2066.4480053731,-2079.8396749421,-2092.287570975,-1918.6332403511 -gdb_105410,CCC1(CCC1)OC=O,2.15305,1.2863,0.96273,4.2026,79.29,-0.2681,0.0086,0.2767,1311.987,0.180925,-424.247428,-424.237813,-424.236868,-424.28204,35.342,-2000.2414133101,-2012.8719144621,-2024.7261869811,-1859.0788711971 -gdb_105411,CCC1(COC1)NC=O,2.13417,1.45565,1.04121,4.7919,75.57,-0.2407,0.0181,0.2588,1218.4214,0.170403,-440.28852,-440.279088,-440.278144,-440.322881,34.415,-1877.4228417941,-1889.27899684,-1900.540900863,-1742.480168889 -gdb_105412,CCC1(COC1)OC=N,1.92593,1.46468,0.99161,2.2281,77.05,-0.2619,0.017,0.279,1270.9436,0.16962,-440.259603,-440.250137,-440.249192,-440.294238,34.385,-1859.2771640411,-1871.111983781,-1882.373260295,-1724.506428602 -gdb_105413,CCC1(COC1)OC=O,1.9283,1.45762,0.98852,3.6472,72.18,-0.2724,-0.0015,0.2709,1251.0485,0.157296,-460.161724,-460.152424,-460.15148,-460.196157,33.438,-1810.1281491251,-1821.178582615,-1831.847490633,-1681.9682210011 -gdb_105414,COC1(CCC1)CC=O,2.44619,1.24577,0.99165,2.8393,78.89,-0.2449,-0.0191,0.2258,1277.3762,0.180119,-424.21563,-424.205826,-424.204882,-424.250719,35.572,-1980.287882128,-1992.7997840791,-2004.654684107,-1839.4246618081 -gdb_105415,COC1(COC1)CC=O,2.53235,1.22861,0.98247,1.2683,71.59,-0.2509,-0.0288,0.2221,1241.2512,0.156344,-460.131384,-460.121741,-460.120797,-460.166768,33.725,-1791.0895260651,-1801.924723968,-1812.593631986,-1663.526359 -gdb_105416,C1CC(C1)(CC=O)CO,2.67429,1.21558,1.01509,3.1168,78.87,-0.2522,-0.0418,0.2104,1251.6016,0.181796,-424.221653,-424.212297,-424.211353,-424.255912,34.941,-1984.0673688351,-1996.8603948181,-2008.715294846,-1842.683316045 -gdb_105417,OCC1(CC=O)CCO1,2.67649,1.22088,1.02729,4.0833,72.14,-0.2467,-0.0219,0.2248,1218.4343,0.157037,-460.14561,-460.136091,-460.135147,-460.180757,33.931,-1800.0164690991,-1810.9294781181,-1821.5983861361,-1672.304582401 -gdb_105418,C1C(CO1)(CC=O)CO,2.71897,1.21339,1.00658,2.5533,71.47,-0.2532,-0.0517,0.2015,1212.7574,0.158017,-460.139091,-460.129883,-460.128939,-460.173724,33.065,-1795.9257379281,-1807.0339022461,-1817.7028102641,-1667.8913116041 -gdb_105419,C1CC(C1)(CO)NC=O,2.10745,1.43214,1.09103,3.1855,75.34,-0.2494,0.0207,0.2701,1195.3341,0.170528,-440.295823,-440.286345,-440.285401,-440.330265,34.982,-1882.0055400211,-1893.832829653,-1905.094733676,-1747.113695345 -gdb_105420,OCC1(CCC1)OC=N,2.26502,1.28511,0.97872,3.4543,77.33,-0.2579,0.0163,0.2742,1277.1107,0.170025,-440.267809,-440.258414,-440.257469,-440.302337,34.706,-1864.4265028951,-1876.305875774,-1887.567152288,-1729.5886239931 -gdb_105421,C1CC(C1)(CO)OC=O,2.41282,1.25856,1.01304,3.589,72.44,-0.2668,0.0079,0.2747,1233.9515,0.157684,-460.170084,-460.160758,-460.159814,-460.204456,33.992,-1815.3741243651,-1826.408242621,-1837.077150639,-1687.175918192 -gdb_105422,C1C(CO1)(CO)NC=O,2.03423,1.52763,1.09362,3.2926,68.17,-0.2507,0.0191,0.2699,1146.8688,0.146581,-476.212048,-476.202661,-476.201717,-476.246828,33.22,-1693.1027406971,-1703.209400651,-1713.285312664,-1571.537932163 -gdb_105423,OCC1(COC1)OC=N,2.25337,1.30188,0.97554,2.6667,70.01,-0.2624,0.0048,0.2672,1236.9414,0.146109,-476.182111,-476.172868,-476.171924,-476.21682,32.936,-1674.3170037641,-1684.514025014,-1694.589937027,-1552.707642091 -gdb_105424,C1C(CO1)(CO)OC=O,2.21173,1.30431,0.96677,1.9246,65.24,-0.2705,-0.013,0.2575,1220.9142,0.133818,-496.083985,-496.074912,-496.073968,-496.118412,32.003,-1625.0129941251,-1634.428139161,-1643.911055169,-1509.964239047 -gdb_105425,CCC1(CC1)OC=NC,2.58068,0.95321,0.7903,2.8247,87.15,-0.2458,0.0271,0.2729,1573.5637,0.191415,-404.336103,-404.325683,-404.324739,-404.37197,37.779,-2043.61483539,-2056.6287445411,-2069.076640574,-1896.502252939 -gdb_105426,CN=COC1(CC1)CO,2.64445,0.95798,0.79473,2.9049,80.04,-0.2527,0.0179,0.2706,1518.2101,0.168186,-440.257595,-440.247496,-440.246552,-440.293267,36.284,-1858.017125969,-1869.454732512,-1880.716636535,-1723.897117363 -gdb_105427,CCC1(CC=CC1)C#C,2.25795,1.40445,1.13638,0.5721,88.93,-0.2411,0.0245,0.2656,1205.8207,0.181599,-349.938538,-349.929226,-349.928281,-349.972325,35.955,-2079.761863826,-2092.5837552231,-2104.438027742,-1938.5936741321 -gdb_105428,CCC1(CC=CC1)C#N,2.33862,1.3876,1.16737,3.9637,83.23,-0.2552,0.0094,0.2646,1176.9549,0.171423,-366.047915,-366.038935,-366.037991,-366.081725,33.744,-1999.792744375,-2011.9337885071,-2023.19569253,-1865.0163613551 -gdb_105429,CCC1(CN=CN1)C#N,2.34172,1.46591,1.16356,3.9192,76.44,-0.2425,0.0106,0.2532,1125.0169,0.148593,-398.156561,-398.147809,-398.146865,-398.190023,32.387,-1770.760744501,-1781.266500179,-1791.342412192,-1648.520736283 -gdb_105430,CCC1(CN=CO1)C#C,2.30344,1.50859,1.18778,1.6427,77.68,-0.254,0.0163,0.2702,1121.1896,0.146537,-401.932352,-401.923432,-401.922487,-401.966174,33.104,-1790.942688959,-1801.3436506341,-1811.418935138,-1669.2887741471 -gdb_105431,CCC1(CN=CO1)C#N,2.35038,1.50182,1.19688,3.2015,72.51,-0.2743,-0.0034,0.271,1097.0996,0.136059,-418.037602,-418.028993,-418.028049,-418.071297,31.131,-1708.383839865,-1718.0907765861,-1727.5736925941,-1593.0276053771 -gdb_105432,CNC1(CC=CC1)C#N,2.36031,1.43987,1.17858,4.3669,80.48,-0.2377,0.006,0.2437,1138.9148,0.159951,-382.082245,-382.073428,-382.072484,-382.115648,33.246,-1872.730957001,-1884.085104847,-1894.754012865,-1744.0765517851 -gdb_105433,COC1(CC=CC1)C#C,2.4114,1.43778,1.18813,0.8761,82.38,-0.2419,0.0256,0.2675,1140.2487,0.157293,-385.853133,-385.843976,-385.843032,-385.887102,34.424,-1889.8362248321,-1900.9776471271,-1911.646555145,-1761.8971798761 -gdb_105434,COC1(CC=CC1)C#N,2.44144,1.43885,1.19727,3.2163,77.16,-0.2578,0.0108,0.2686,1115.0359,0.147046,-401.960811,-401.952015,-401.95107,-401.994524,32.382,-1808.80096759,-1819.2797403811,-1829.355024885,-1687.078654297 -gdb_105435,COC1(CN=CO1)C#C,2.46578,1.55589,1.24401,2.1698,71.16,-0.2619,0.0129,0.2749,1052.8258,0.122548,-437.852682,-437.84405,-437.843105,-437.886116,31.487,-1604.6158140801,-1613.41976535,-1622.309057844,-1495.8333638761 -gdb_105436,COC1(CN=CO1)C#N,2.50088,1.55545,1.25327,2.5438,66.18,-0.2843,-0.0065,0.2778,1028.747,0.112074,-453.956487,-453.948181,-453.947237,-453.989724,29.558,-1521.150214481,-1529.269553432,-1537.56647743,-1418.6215189711 -gdb_105437,NCC1(CN=CN1)C#N,2.33173,1.48688,1.1973,4.3444,72.99,-0.2453,0.0035,0.2488,1091.8038,0.137968,-414.198684,-414.18998,-414.189035,-414.232305,31.761,-1648.589134764,-1658.235830621,-1667.71811912,-1532.826274444 -gdb_105438,NCC1(CN=CO1)C#N,2.35071,1.53138,1.21193,4.384,69.2,-0.2579,-0.0023,0.2557,1064.7263,0.125333,-434.078146,-434.069667,-434.068723,-434.111627,30.617,-1585.221393417,-1594.120726055,-1603.010646058,-1476.10824597 -gdb_105439,OCC1(CC=CC1)C#C,2.37085,1.40963,1.15848,1.2893,81.95,-0.2444,0.0213,0.2657,1145.4709,0.158606,-385.864453,-385.855592,-385.854647,-385.897756,34.235,-1896.9396267121,-1908.266791671,-1918.93507218,-1768.582660762 -gdb_105440,OCC1(CC=CC1)C#N,2.36729,1.42102,1.16618,3.212,76.55,-0.2591,0.0075,0.2666,1121.1026,0.1483,-401.972748,-401.964187,-401.963243,-402.005994,32.213,-1816.2915425231,-1826.9177799291,-1836.993691942,-1694.2761825271 -gdb_105441,OCC1(CN=CN1)C#C,2.42169,1.48034,1.1783,2.2654,74.63,-0.2277,0.0224,0.25,1088.9029,0.1361,-417.974686,-417.966104,-417.96516,-418.007843,32.463,-1668.9034836211,-1678.627363085,-1688.1102790931,-1553.209649291 -gdb_105442,OCC1(CN=CN1)C#N,2.41225,1.49294,1.18559,2.4657,69.43,-0.2457,0.0059,0.2516,1065.6077,0.125705,-434.080843,-434.072561,-434.071616,-434.113902,30.511,-1586.9137851901,-1595.9367371011,-1604.826029595,-1477.535828945 -gdb_105443,OCC1(CN=CO1)C#C,2.30699,1.54596,1.20562,0.2424,70.6,-0.2594,0.009,0.2684,1066.3748,0.123304,-437.853299,-437.844753,-437.843809,-437.886758,31.552,-1605.002987133,-1613.8609041771,-1622.7508241801,-1496.236224654 -gdb_105444,OCC1(CN=CO1)C#N,2.3501,1.53975,1.21409,3.5087,65.53,-0.28,-0.0102,0.2698,1042.9095,0.112906,-453.957492,-453.949282,-453.948338,-453.990791,29.545,-1521.780861026,-1529.960440841,-1538.257364839,-1419.291071074 -gdb_105445,CCC1(CC=CC1)C=O,2.1993,1.43778,1.13417,2.4814,82.92,-0.2438,-0.0219,0.2219,1198.7379,0.181736,-387.116682,-387.107425,-387.106481,-387.151267,34.501,-2054.8729743591,-2067.7287512421,-2079.58365127,-1913.9495131751 -gdb_105446,CCC1(CN=CO1)C=O,2.49863,1.43202,1.1648,1.2385,72.26,-0.2555,-0.0391,0.2164,1116.5437,0.146385,-439.112728,-439.103775,-439.102831,-439.146898,32.073,-1767.45439958,-1777.834025949,-1787.909937962,-1645.7628342281 -gdb_105447,COC1(CC=CC1)C=O,2.26868,1.48848,1.23972,1.6052,76.55,-0.2423,-0.0287,0.2137,1115.7086,0.157474,-423.033148,-423.024093,-423.023149,-423.067427,33.108,-1866.1214047041,-1877.3262054081,-1887.995113426,-1738.120863866 -gdb_105448,COC1(CN=CO1)C=O,2.14763,1.70793,1.23211,3.1304,65.52,-0.2574,-0.0488,0.2086,1048.8765,0.122463,-475.028417,-475.019687,-475.018743,-475.062793,30.504,-1578.215255432,-1586.957083311,-1595.847003314,-1469.767895034 -gdb_105449,OCC1(CC=CC1)C=O,2.69375,1.31657,1.15296,2.8777,76.46,-0.2526,-0.0326,0.2201,1137.2792,0.159119,-423.045958,-423.037372,-423.036428,-423.079254,32.553,-1874.1597949941,-1885.658897419,-1896.327805437,-1745.5424128091 -gdb_105450,OCC1(CN=CN1)C=O,2.78765,1.37083,1.17295,0.6443,69.47,-0.2374,-0.0443,0.1931,1079.7232,0.136588,-455.157929,-455.149576,-455.148632,-455.191089,30.912,-1647.2142625451,-1657.081214061,-1666.564130069,-1531.26628707 -gdb_105451,OCC1(CN=CO1)C=O,2.78508,1.37684,1.19969,1.8359,65.38,-0.2595,-0.0534,0.2062,1057.5605,0.123817,-475.036435,-475.028148,-475.027204,-475.069707,30.039,-1583.246622594,-1592.26643696,-1601.156356963,-1474.10649226 -gdb_105452,CCC1(CC1)NCC#N,2.60153,0.93667,0.78012,4.1628,83.71,-0.2386,0.0239,0.2626,1523.0437,0.181549,-383.261049,-383.250994,-383.25005,-383.296837,36.642,-1984.589456323,-1996.9438535151,-2008.798753543,-1844.0606983 -gdb_105453,CCC1(CC1)OCC#C,2.60624,0.98726,0.81377,1.2936,85.35,-0.2515,0.0354,0.2869,1491.778,0.179055,-387.032128,-387.021853,-387.020909,-387.067982,37.777,-2001.8145783731,-2014.0315510941,-2025.886451122,-1861.68742611 -gdb_105454,CCC1(CC1)OCC#N,2.69219,1.11986,0.91748,3.4492,79.1,-0.2698,0.0124,0.2822,1336.7833,0.169028,-403.138632,-403.128808,-403.127864,-403.174522,35.634,-1920.042625565,-1931.6534245921,-1942.915328615,-1786.3154375931 -gdb_105455,CCC1(CC1)CCC#C,2.56471,0.89088,0.74638,0.8556,91.98,-0.2538,0.058,0.3118,1619.7431,0.203645,-351.117696,-351.107227,-351.106283,-351.153634,39.142,-2191.8425013341,-2205.7154703061,-2218.756362344,-2038.6531217271 -gdb_105456,CCC1(CCC#C)CO1,2.64709,0.9345,0.77711,1.8418,84.66,-0.2557,0.0573,0.313,1531.9307,0.179569,-387.041663,-387.031383,-387.030439,-387.07764,37.531,-2007.7978766881,-2020.0117118641,-2031.866611892,-1867.747908032 -gdb_105457,CCC1(CC1)CCC#N,2.56862,0.89066,0.74563,4.2925,86.82,-0.2813,0.0382,0.3194,1588.4326,0.193492,-367.22681,-367.216727,-367.215783,-367.262568,36.992,-2111.7083470161,-2124.9343542091,-2137.382250242,-1964.7833897561 -gdb_105458,CCC1(CCC#N)CN1,2.78727,0.87089,0.72854,5.3548,83.34,-0.2576,0.042,0.2996,1590.1767,0.182326,-383.268597,-383.258658,-383.257714,-383.304201,36.069,-1989.3258942551,-2001.7530824911,-2013.607982519,-1848.6816745761 -gdb_105459,CCC1(CCC#N)CO1,2.65074,0.93722,0.77892,4.4149,79.49,-0.2783,0.0371,0.3153,1497.7529,0.169391,-403.150661,-403.140773,-403.139829,-403.186438,35.384,-1927.5909313261,-1939.1615697771,-1950.4234738,-1793.7928348371 -gdb_105460,COC1(CC1)CCC#C,2.87614,0.8969,0.76866,1.2321,85.15,-0.2468,0.0603,0.307,1546.4446,0.179444,-387.034035,-387.023772,-387.022828,-387.069764,37.679,-2003.0112380361,-2015.2357408651,-2027.090640893,-1862.805647148 -gdb_105461,COC1(CC1)CCC#N,2.88258,0.89793,0.76885,4.1332,80.1,-0.2654,0.04,0.3054,1513.7259,0.169285,-403.143253,-403.133381,-403.132437,-403.17876,35.534,-1922.9423446541,-1934.5230232491,-1945.784927272,-1788.9748207351 -gdb_105462,C1CC1(CO)NCC#N,2.66244,0.94525,0.78709,4.9144,76.63,-0.2477,0.0263,0.274,1465.6701,0.158717,-419.185871,-419.17621,-419.175266,-419.221195,34.983,-1801.0813518721,-1811.9052546131,-1822.574162631,-1673.376367773 -gdb_105463,C#CCOC1(CC1)CO,2.65694,0.99903,0.8232,2.0096,78.27,-0.2561,0.0263,0.2824,1432.3757,0.155914,-422.953965,-422.94403,-422.943086,-422.989841,36.2,-1816.433359557,-1827.085952341,-1837.754860359,-1689.434950592 -gdb_105464,C1CC1(CO)OCC#N,2.2503,1.30308,1.04082,3.1778,71.79,-0.2648,0.0123,0.277,1206.3495,0.145774,-439.05992,-439.050438,-439.049493,-439.094942,34.203,-1734.3169043081,-1744.364578416,-1754.43986292,-1613.159976624 -gdb_105465,C#CCCC1(CC1)CO,2.63742,0.89079,0.75021,1.9064,84.85,-0.2555,0.0582,0.3137,1568.4396,0.180438,-387.04094,-387.030769,-387.029825,-387.076621,37.717,-2007.344187681,-2019.6264213381,-2031.481321366,-1867.108476361 -gdb_105466,OCC1(CCC#C)CN1,2.86086,0.86531,0.72558,1.8188,81.43,-0.2475,0.0542,0.3017,1575.3449,0.168904,-403.080497,-403.070297,-403.069353,-403.116619,36.964,-1883.56238985,-1894.937245493,-1906.199149516,-1749.9807839661 -gdb_105467,OCC1(CCC#C)CO1,3.866,0.77976,0.71402,1.3313,77.5,-0.2632,0.0503,0.3135,1586.2745,0.15671,-422.968068,-422.958304,-422.95736,-423.003401,35.709,-1825.2831189841,-1836.043015807,-1846.711923825,-1697.943972632 -gdb_105468,C1CC1(CCC#N)CO,2.63057,0.89538,0.75145,4.9228,79.73,-0.2789,0.0386,0.3175,1533.5244,0.170254,-403.149971,-403.140167,-403.139223,-403.185581,35.574,-1927.1579501161,-1938.7812993231,-1950.043203346,-1793.2550596241 -gdb_105469,OCC1(CCC#N)CN1,2.84571,0.87056,0.728,4.5506,76.36,-0.2625,0.0369,0.2994,1539.0971,0.158739,-419.189633,-419.179824,-419.17888,-419.225438,34.837,-1803.4420407301,-1814.1730721391,-1824.841980157,-1676.03888846 -gdb_105470,OCC1(CCC#N)CO1,2.91724,0.8816,0.74292,4.7781,72.32,-0.2773,0.0349,0.3122,1502.3408,0.146252,-439.074588,-439.065032,-439.064088,-439.110235,33.835,-1743.5212063201,-1753.522444762,-1763.598356775,-1622.7564717611 -gdb_105471,CC#CC1(CCC1)CO,2.27325,1.08057,0.853,1.8346,88.32,-0.2438,0.048,0.2918,1469.0551,0.181072,-387.056494,-387.046205,-387.045261,-387.092791,36.914,-2017.104462667,-2029.3126502621,-2041.16755029,-1877.255296891 -gdb_105472,CC#CC1(CO)CCO1,2.26037,1.12492,0.8802,2.4358,81.14,-0.2448,0.0267,0.2716,1409.7007,0.157149,-422.977793,-422.967716,-422.966772,-423.014523,35.114,-1831.3856440091,-1841.9491305151,-1852.618038533,-1704.9231277301 -gdb_105473,CC#CC1(COC1)CO,2.26654,1.09124,0.84916,3.0098,80.6,-0.2491,0.0375,0.2866,1427.8138,0.157293,-422.973874,-422.963769,-422.962825,-423.010545,35.079,-1828.9264362381,-1839.4723524921,-1850.1412605101,-1702.426896928 -gdb_105474,CCC1(CCC1)C#CC,2.14872,1.08715,0.84276,0.2071,95.31,-0.2363,0.0579,0.2942,1525.4974,0.204156,-351.132001,-351.121315,-351.120371,-351.168944,38.517,-2200.819017579,-2214.5558170981,-2227.596709136,-2048.2602845171 -gdb_105475,CCC1(CCO1)C#CC,2.11234,1.15541,0.87675,1.7093,88,-0.2415,0.0355,0.277,1454.0834,0.18012,-387.055937,-387.045406,-387.044462,-387.092966,36.859,-2016.754940154,-2028.8112705711,-2040.666170599,-1877.365110966 -gdb_105476,CCC1(COC1)C#CC,2.13098,1.10348,0.84132,2.0735,87.52,-0.2464,0.0479,0.2943,1482.1173,0.180331,-387.050576,-387.040039,-387.039095,-387.08885,36.671,-2013.390864405,-2025.443429768,-2037.298329796,-1874.782283922 -gdb_105477,CC#CC1(COC1)NC,2.21888,1.11311,0.85615,1.7562,84.23,-0.225,0.0443,0.2693,1444.6558,0.168945,-403.085209,-403.074809,-403.073865,-403.12221,36.047,-1886.519212258,-1897.768566101,-1909.030470124,-1753.489186785 -gdb_105478,CC#CC1(CCC1)OC,2.04695,1.21335,0.89474,1.4305,87.95,-0.2411,0.0432,0.2843,1425.694,0.180101,-387.04831,-387.03787,-387.036926,-387.085046,36.903,-2011.9689290111,-2024.0823627471,-2035.937262775,-1872.395239686 -gdb_105479,CC#CC1(COC1)OC,2.2203,1.14046,0.87135,2.7824,80.75,-0.2477,0.0329,0.2807,1410.8701,0.156147,-422.964265,-422.95392,-422.952976,-423.002017,35.125,-1822.8967022571,-1833.292016351,-1843.960924369,-1697.0755001761 -gdb_105480,CC(=O)C1(CCC1)CO,1.96779,1.49086,1.17961,2.4723,78.23,-0.2385,-0.0088,0.2297,1189.0992,0.180653,-424.233008,-424.223064,-424.22212,-424.26818,36.468,-1991.19273353,-2003.616784221,-2015.471684249,-1850.381596457 -gdb_105481,CC(=O)C1(CO)CCO1,1.92339,1.7687,1.13675,2.9163,71.21,-0.2395,-0.0322,0.2073,1133.2027,0.157132,-460.161287,-460.151787,-460.150843,-460.196183,34.268,-1809.8539276921,-1820.778859382,-1831.4477674,-1681.9845362351 -gdb_105482,CC(=O)C1(COC1)CO,1.98949,1.49954,1.17672,2.2507,70.94,-0.2493,-0.0198,0.2295,1149.5635,0.156774,-460.149022,-460.139204,-460.13826,-460.184698,34.656,-1802.1575298071,-1812.8829136351,-1823.5518216531,-1674.7775953701 -gdb_105483,CCC1(CCC1)C(=O)C,1.87593,1.48331,1.17947,2.6416,85.35,-0.2355,-0.0074,0.2281,1241.5352,0.203842,-388.309782,-388.299463,-388.298519,-388.345312,37.929,-2175.702342345,-2189.6688101581,-2202.709702196,-2022.0009153941 -gdb_105484,CCC1(CCC1)C(=O)N,1.92084,1.48966,1.20408,3.3242,81.61,-0.2384,0.0323,0.2707,1205.3657,0.193524,-404.381678,-404.371535,-404.37059,-404.41706,37.581,-2072.2135580651,-2085.4012872091,-2097.848555733,-1924.7966337491 -gdb_105485,CCC1(CC[NH2+]1)C([O-])=O,1.89075,1.71879,1.13164,5.0057,74.34,-0.2427,0.0205,0.2632,1162.4684,0.171227,-440.309582,-440.300387,-440.299443,-440.344021,33.897,-1890.6394363521,-1902.6443110311,-1913.906215054,-1755.745709149 -gdb_105486,CCC1(CCO1)C(C)=O,1.83528,1.63049,1.23542,2.0956,78.08,-0.2317,-0.0158,0.2159,1172.8698,0.17972,-424.236738,-424.226552,-424.225608,-424.272845,36.386,-1993.5333421001,-2005.8055356131,-2017.6604356411,-1853.3089259421 -gdb_105487,CCC1(CCO1)C(N)=O,1.88237,1.64726,1.26635,2.5448,74.54,-0.2319,0.0314,0.2632,1134.1893,0.170048,-440.313311,-440.303539,-440.302595,-440.348433,35.612,-1892.9794174131,-1904.622219399,-1915.884123422,-1758.5142788571 -gdb_105488,CCC1(C[NH2+]C1)C([O-])=O,2.09483,1.64805,1.14386,5.2389,74.42,-0.2554,0.0197,0.2751,1143.3095,0.171803,-440.304261,-440.295425,-440.294481,-440.337637,33.54,-1887.3004609631,-1899.5306113731,-1910.792515396,-1751.739691693 -gdb_105489,CCC1(COC1)C(=O)C,1.87207,1.48431,1.19174,2.3349,77.92,-0.2459,-0.0209,0.2249,1200.3877,0.180046,-424.225305,-424.215187,-424.214243,-424.261215,36.063,-1986.3590317031,-1998.6738958281,-2010.5287958561,-1846.010996272 -gdb_105490,CCC1(COC1)C(=O)N,2.03584,1.6504,1.12865,1.7197,74.3,-0.244,0.0236,0.2676,1153.8968,0.170775,-440.301226,-440.291863,-440.290919,-440.335248,35.102,-1885.3959711481,-1897.295424315,-1908.557328338,-1750.240572692 -gdb_105491,C[NH2+]C1(CCC1)C([O-])=O,1.98525,1.67894,1.1991,4.8059,74.47,-0.2443,0.0185,0.2628,1132.4927,0.17136,-440.305454,-440.296389,-440.295445,-440.33924,34.068,-1888.0490792001,-1900.1355300491,-1911.397434072,-1752.7455886201 -gdb_105492,CNC1(C[NH2+]C1)C([O-])=O,2.08447,1.7309,1.17548,4.3985,71.12,-0.2307,0.0177,0.2484,1102.7385,0.160744,-456.342332,-456.333626,-456.332682,-456.37556,32.817,-1762.586184758,-1774.0087310851,-1784.677639103,-1633.309918123 -gdb_105493,CC(=O)C1(COC1)NC,1.94201,1.54589,1.20496,3.6877,74.89,-0.2238,-0.023,0.2007,1161.2332,0.16867,-440.262283,-440.252253,-440.251309,-440.297834,35.54,-1860.9588881611,-1872.439792825,-1883.701696848,-1726.762950966 -gdb_105494,CNC1(COC1)C(=O)N,1.96081,1.56336,1.23194,3.744,71.55,-0.2225,0.0128,0.2353,1126.7293,0.158514,-456.333648,-456.323821,-456.322877,-456.369095,35.096,-1757.136896602,-1767.85600534,-1778.524913358,-1629.253072438 -gdb_105495,C[NH2+]C1(COC1)C([O-])=O,2.00829,1.64239,1.16973,4.6995,67.39,-0.2549,0.0049,0.2598,1109.8855,0.147551,-476.219802,-476.210857,-476.209913,-476.254076,32.266,-1697.9684454831,-1708.352464415,-1718.428376428,-1576.086117395 -gdb_105496,CC(=O)C1(CCC1)OC,1.92711,1.66459,1.21652,1.7568,78.59,-0.2311,-0.0162,0.2149,1159.7472,0.179802,-424.228004,-424.217964,-424.21702,-424.263057,36.44,-1988.0526784941,-2000.416488321,-2012.271388349,-1847.1668678501 -gdb_105497,COC1(CCC1)C(=O)N,2.00081,1.70889,1.17567,3.8688,75.23,-0.2338,0.0266,0.2604,1136.9583,0.169321,-440.294573,-440.284577,-440.283633,-440.330051,36.195,-1881.2211537711,-1892.7233937411,-1903.985297764,-1746.9794084191 -gdb_105498,COC1(C[NH2+]C1)C([O-])=O,2.13812,1.75746,1.18258,4.9996,67.98,-0.248,0.0155,0.2635,1078.1817,0.14777,-476.217931,-476.209335,-476.208391,-476.25108,32.05,-1696.7943761441,-1707.3973957171,-1717.47330773,-1574.206100431 -gdb_105499,CC(=O)C1(COC1)OC,1.98222,1.6025,1.2093,2.9978,71.45,-0.2422,-0.0277,0.2145,1131.8307,0.155864,-460.142172,-460.132239,-460.131294,-460.177703,34.651,-1797.8590931571,-1808.5123134501,-1819.1805939591,-1670.388169915 -gdb_105500,COC1(COC1)C(=O)N,2.09624,1.75138,1.1642,2.0735,67.94,-0.2386,0.02,0.2586,1089.379,0.146584,-476.214427,-476.20527,-476.204326,-476.248275,33.691,-1694.5955846081,-1704.846571632,-1714.922483645,-1572.445937686 -gdb_105501,C1CC(C1)(CO)C(=O)N,1.96491,1.68479,1.10225,4.1714,75.27,-0.2339,0.0382,0.2721,1160.6084,0.17121,-440.307683,-440.298311,-440.297366,-440.342035,35.428,-1889.447796761,-1901.3416023471,-1912.602878861,-1754.499476275 -gdb_105502,NC(=O)C1(CO)CCO1,1.94657,1.82389,1.17267,2.0942,67.86,-0.2387,0.0146,0.2533,1089.4156,0.147761,-476.233765,-476.224805,-476.223861,-476.267849,33.247,-1706.7303536501,-1717.104959947,-1727.18087196,-1584.728798852 -gdb_105503,C1C(CO1)(CO)C(=O)N,1.99753,1.69452,1.10127,5.013,67.93,-0.2405,0.0271,0.2676,1120.0306,0.147424,-476.224659,-476.21547,-476.214525,-476.259196,33.598,-1701.016256696,-1711.247163432,-1721.322447936,-1579.298963475 -gdb_105504,[NH3+]CC1(CCC1)C([O-])=O,2.01421,1.64945,1.10947,6.0469,74.51,-0.2454,0.0293,0.2747,1158.9708,0.172208,-440.311867,-440.302988,-440.302044,-440.345608,33.676,-1892.0732944171,-1904.2764619401,-1915.5383659631,-1756.7415659321 -gdb_105505,[NH3+]CC1(CCO1)C([O-])=O,2.01928,1.7826,1.18444,5.7029,67.63,-0.2417,0.012,0.2537,1085.75,0.148343,-476.23597,-476.227318,-476.226374,-476.269772,31.94,-1708.1140109951,-1718.6818900641,-1728.7578020771,-1585.9354986591 -gdb_105506,[NH3+]CC1(COC1)C([O-])=O,2.05187,1.65295,1.10935,5.9475,67.35,-0.2528,0.0181,0.2709,1118.4866,0.148446,-476.228332,-476.219639,-476.218695,-476.262265,31.816,-1703.3210972531,-1713.863248453,-1723.9391604661,-1581.2247885961 -gdb_105507,OCC1(CC[NH2+]1)C([O-])=O,2.0059,1.74552,1.14634,4.644,67.34,-0.2517,0.0029,0.2545,1097.5837,0.148757,-476.237439,-476.228989,-476.228044,-476.270708,31.665,-1709.0358217161,-1719.7304576031,-1729.805742107,-1586.5228470831 -gdb_105508,OCC1(C[NH2+]C1)C([O-])=O,2.22038,1.65355,1.15596,5.0064,67.46,-0.2624,0.0066,0.269,1084.4452,0.149154,-476.230396,-476.222132,-476.221188,-476.263247,31.435,-1704.6162758291,-1715.42762839,-1725.503540403,-1581.841002434 -gdb_105509,CC(C)C1(CCC1)CO,2.13785,1.24799,1.13056,1.4243,88.26,-0.2608,0.0752,0.3361,1308.7772,0.227441,-389.48212,-389.471414,-389.470469,-389.517348,40.418,-2283.5033684731,-2299.0040957911,-2313.23035233,-2116.2414720321 -gdb_105510,CC(C)C1(CO)CCO1,2.11899,1.3265,1.17818,1.8211,80.61,-0.2495,0.0748,0.3243,1242.6632,0.204507,-425.415149,-425.405007,-425.404063,-425.449914,38.124,-2105.1452303851,-2119.2221397821,-2132.2630318201,-1950.707735377 -gdb_105511,CC(C)C1(COC1)CO,2.02291,1.31498,1.12856,3.2933,80.93,-0.2347,0.0678,0.3025,1267.5417,0.204088,-425.400779,-425.390376,-425.389432,-425.435929,38.403,-2096.1279260551,-2110.0410556031,-2123.0819476411,-1941.932022012 -gdb_105512,CC(O)C1(CO)CCC1,1.76965,1.59571,1.10622,2.6212,81.09,-0.2536,0.0689,0.3225,1242.2627,0.204319,-425.409898,-425.39956,-425.398616,-425.444889,38.971,-2101.8501806261,-2115.8040982591,-2128.844990297,-1947.5545026521 -gdb_105513,CC(O)C1(CO)CCO1,2.02585,1.51641,1.2008,3.4668,73.82,-0.245,0.0592,0.3042,1165.3153,0.181493,-461.341452,-461.331812,-461.330868,-461.375815,36.256,-1922.5664667631,-1935.180652681,-1947.035552709,-1780.9916512371 -gdb_105514,CC(O)C1(CO)COC1,2.02357,1.34943,1.13595,2.8182,73.8,-0.244,0.0568,0.3008,1217.3667,0.180471,-461.3286,-461.318395,-461.31745,-461.363781,37.232,-1914.5017210951,-1926.761364428,-1938.615636947,-1773.4402079311 -gdb_105515,CCC1(CCC1)C(C)C,1.71174,1.57331,1.08205,0.1196,94.72,-0.2732,0.076,0.3492,1340.9691,0.251572,-353.556576,-353.545948,-353.545004,-353.591451,41.293,-2466.5584114261,-2483.8858174431,-2499.298693501,-2285.9600662081 -gdb_105516,CCC1(CCC1)C(C)O,1.70535,1.61357,1.09212,1.4686,88.25,-0.2587,0.071,0.3296,1295.8101,0.227849,-389.487004,-389.476498,-389.475554,-389.521913,40.224,-2286.5681224291,-2302.1943515471,-2316.421235595,-2119.1060506171 -gdb_105517,CCC1(CCO1)C(C)C,1.81531,1.45591,1.163,1.5113,87.79,-0.2375,0.0699,0.3075,1290.2,0.227351,-389.485498,-389.474808,-389.473864,-389.521452,39.879,-2285.6230938751,-2301.1338613371,-2315.360745385,-2118.8167689681 -gdb_105518,CCC1(CCO1)C(C)O,1.77772,1.70796,1.12615,1.8655,81.23,-0.2343,0.0702,0.3044,1229.3193,0.203834,-425.414375,-425.404014,-425.403069,-425.449342,38.671,-2104.6595384191,-2118.5990233451,-2131.6392878741,-1950.3488002291 -gdb_105519,CCC1(COC1)C(C)C,2.02221,1.43076,1.01961,1.9528,87.75,-0.2409,0.0721,0.313,1328.0366,0.227667,-389.474552,-389.463946,-389.463002,-389.510303,39.542,-2278.7543803611,-2294.3178585791,-2308.544742627,-2111.8206711271 -gdb_105520,CCC1(COC1)C(C)O,2.0597,1.44871,1.05626,2.2871,81.02,-0.2408,0.0663,0.307,1267.0784,0.203949,-425.403359,-425.392945,-425.392001,-425.438935,38.433,-2097.7468992751,-2111.653126224,-2124.694018262,-1943.818314066 -gdb_105521,CN(C)C1(COC1)CO,1.85362,1.56348,1.18635,2.91,77.69,-0.2263,0.0636,0.2899,1191.7759,0.193274,-441.433072,-441.423203,-441.422258,-441.467764,36.657,-1967.787902848,-1981.146941949,-1993.594210473,-1819.68197365 -gdb_105522,CC(C)C1(CCC1)OC,2.09385,1.32345,1.17954,1.0478,88.27,-0.2405,0.0759,0.3164,1286.8022,0.226826,-389.478479,-389.467792,-389.466848,-389.51374,40.166,-2281.218608204,-2296.731258193,-2310.958142241,-2113.9774195601 -gdb_105523,COC1(CCC1)C(C)O,1.79757,1.69646,1.14791,0.4244,81.08,-0.236,0.0651,0.3011,1215.1592,0.203575,-425.406215,-425.395874,-425.394929,-425.440939,38.878,-2099.539064979,-2113.491100085,-2126.531364614,-1945.075842102 -gdb_105524,CC(C)C1(COC1)OC,2.04176,1.369,1.17769,0.9686,81.1,-0.2494,0.067,0.3164,1245.8056,0.203097,-425.397619,-425.386963,-425.386019,-425.43466,38.255,-2094.1449976151,-2107.899367386,-2120.940259424,-1941.1357130911 -gdb_105525,COC1(COC1)C(C)O,2.0836,1.52631,1.09448,1.871,74.12,-0.2503,0.0609,0.3112,1200.1005,0.179799,-461.322694,-461.312477,-461.311533,-461.358204,36.973,-1910.7956529411,-1923.047766166,-1934.902666194,-1769.940590238 -gdb_105526,CCC1(CCC1)C2CC2,2.35527,1.2637,1.0387,0.0497,92.21,-0.2607,0.0834,0.3441,1330.5686,0.229292,-352.333234,-352.323543,-352.322599,-352.368254,37.708,-2326.751916262,-2342.8901927241,-2357.117076772,-2159.615521621 -gdb_105527,CCC1(CCC1)C1CO1,1.90216,1.56798,1.07681,1.7316,84.77,-0.2605,0.0806,0.341,1254.7182,0.205331,-388.261798,-388.252329,-388.251385,-388.296132,35.945,-2145.5919504891,-2160.0918009521,-2173.13269299,-1991.1400227741 -gdb_105528,CCC1(CCO1)C1CC1,1.92659,1.63434,1.11246,1.5583,84.75,-0.2425,0.0845,0.3271,1233.0099,0.205385,-388.267517,-388.258014,-388.25707,-388.302021,36.005,-2149.18067446,-2163.6591896171,-2176.700081655,-1994.8354232751 -gdb_105529,CCC1(CCO1)C1CN1,1.87901,1.79786,1.1781,2.6106,80.92,-0.2389,0.0675,0.3064,1168.0585,0.19448,-404.308967,-404.299676,-404.298732,-404.343134,34.909,-2026.5867511661,-2040.309117978,-2052.757014011,-1878.4074034151 -gdb_105530,CCC1(CCO1)C1CO1,2.24482,1.45366,1.12742,0.7804,77.84,-0.246,0.0665,0.3125,1191.2698,0.181424,-424.18512,-424.175793,-424.174849,-424.219942,34.341,-1961.1425825381,-1973.9538062821,-1985.80870631,-1820.1118173151 -gdb_105531,CCC1(COC1)C2CC2,2.42034,1.31946,1.04421,1.954,84.52,-0.2422,0.0773,0.3195,1275.217,0.205435,-388.254744,-388.245165,-388.244221,-388.289912,35.842,-2141.1655020031,-2155.596326476,-2168.637218514,-1987.2369167941 -gdb_105532,CCC1(COC1)C1CO1,2.36187,1.39082,1.06444,1.7483,77.49,-0.249,0.0747,0.3237,1219.4411,0.181777,-424.177607,-424.168402,-424.167458,-424.212056,34.005,-1956.4281074211,-1969.3158872631,-1981.1707872911,-1815.163281341 -gdb_105533,CCC1(COC1)N2CC2,2.34608,1.43754,1.09116,1.5294,81.62,-0.2322,0.0733,0.3054,1217.2574,0.193451,-404.290609,-404.281212,-404.280268,-404.325721,34.972,-2015.0669409441,-2028.722791802,-2041.170687835,-1867.480589198 -gdb_105534,COC1(CCC1)C2CC2,2.14046,1.4839,1.11761,1.1587,85.83,-0.2405,0.0845,0.325,1235.7303,0.205132,-388.256098,-388.24654,-388.245595,-388.291464,36.155,-2142.0151491891,-2156.4591513511,-2169.49941588,-1988.2108107621 -gdb_105535,COC1(CCC1)C1CN1,2.15766,1.50532,1.12532,2.7023,81.98,-0.2331,0.079,0.3121,1206.2625,0.194228,-404.297601,-404.288214,-404.28727,-404.332703,35.091,-2019.4544838721,-2033.11660982,-2045.564505853,-1871.861857036 -gdb_105536,COC1(CCC1)C1CO1,2.32052,1.49196,1.11232,1.6106,78.11,-0.2494,0.0765,0.3259,1183.1797,0.180978,-424.177151,-424.1678,-424.166856,-424.211876,34.555,-1956.1419633171,-1968.938126845,-1980.793026873,-1815.050329721 -gdb_105537,COC1(COC1)C2CC2,2.26127,1.44123,1.10785,1.147,78.49,-0.2479,0.0756,0.3235,1201.8375,0.181471,-424.173287,-424.163917,-424.162973,-424.208396,34.278,-1953.7172685411,-1966.501509398,-1978.356409426,-1812.8665984011 -gdb_105538,COC1(COC1)C1CN1,2.28518,1.45826,1.11505,2.4762,74.72,-0.2418,0.0662,0.308,1172.494,0.170511,-440.213937,-440.204736,-440.203792,-440.248861,33.218,-1830.6213380471,-1842.6224476721,-1853.884351695,-1696.031952709 -gdb_105539,COC1(COC1)C1CO1,2.25922,1.48685,1.1187,1.898,71.28,-0.2529,0.0673,0.3203,1154.335,0.157492,-460.092721,-460.083634,-460.08269,-460.127349,32.537,-1766.8281455981,-1778.012238505,-1788.681146523,-1638.790581729 -gdb_105540,C1CC(C1)(CO)C2CC2,2.18753,1.36803,1.06167,1.3687,85.43,-0.2567,0.076,0.3327,1266.5258,0.205776,-388.257451,-388.247853,-388.246909,-388.292473,36.485,-2142.8641688661,-2157.2830706681,-2170.323962706,-1988.843967343 -gdb_105541,OCC1(CCC1)C1CO1,2.57883,1.3191,1.07203,2.8735,78,-0.2638,0.0678,0.3316,1204.0318,0.181819,-424.183902,-424.174635,-424.173691,-424.217962,34.691,-1960.3782765761,-1973.2271508601,-1985.082050888,-1818.869349495 -gdb_105542,C1CC(C1)(CO)N2CC2,2.53627,1.37659,1.10674,1.0455,81.89,-0.2234,0.072,0.2954,1198.9919,0.193569,-404.296007,-404.286632,-404.285687,-404.330022,35.706,-2018.454234526,-2032.1238905821,-2044.571159106,-1870.1795054071 -gdb_105543,OCC1(CCO1)C1CC1,2.56364,1.39452,1.12258,1.5928,77.34,-0.25,0.07,0.32,1174.9903,0.182397,-424.193764,-424.184717,-424.183773,-424.227693,34.333,-1966.566770334,-1979.553696598,-1991.408596626,-1824.975639574 -gdb_105544,OCC1(CCO1)C1CN1,2.58677,1.41042,1.13472,2.2494,73.61,-0.2444,0.0608,0.3052,1144.7004,0.17149,-440.233924,-440.225071,-440.224127,-440.267646,33.244,-1843.1633604301,-1855.3828431871,-1866.64474721,-1707.8197092741 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-gdb_105769,C1CCC(C1)(CO)C#N,2.25316,1.34043,1.12606,3.3569,78.49,-0.281,0.032,0.313,1194.2862,0.172324,-403.179183,-403.170163,-403.169219,-403.213421,33.744,-1945.4887430241,-1957.604059287,-1968.86596331,-1810.724910184 -gdb_105770,OCC1(CCCN1)C#N,2.27448,1.40251,1.15198,3.9937,75.26,-0.2339,0.0314,0.2653,1154.4816,0.160898,-419.218737,-419.209838,-419.208893,-419.252476,33.248,-1821.705062666,-1833.007127265,-1843.675407774,-1693.0054768021 -gdb_105771,OCC1(CCCO1)C#C,2.1597,1.47839,1.17935,2.8978,77,-0.2522,0.0379,0.2901,1147.5052,0.158417,-422.992238,-422.983137,-422.982192,-423.026577,34.194,-1840.4500115141,-1851.6259468041,-1862.294227313,-1712.4871212161 -gdb_105772,OCC1(CCCO1)C#N,2.20649,1.46871,1.18895,5.2978,71.7,-0.2758,0.0198,0.2956,1123.4617,0.148094,-439.099442,-439.090632,-439.089688,-439.133905,32.184,-1759.1173150061,-1769.5866751621,-1779.662587175,-1637.6096097911 -gdb_105773,OCC1(CCOC1)C#C,2.35643,1.38414,1.1168,2.3969,76.9,-0.2561,0.0414,0.2975,1163.2858,0.158907,-422.99048,-422.981437,-422.980493,-423.024369,34.016,-1839.346850692,-1850.559181504,-1861.228089522,-1711.1015813441 -gdb_105774,OCC1(CCOC1)C#N,2.35877,1.39278,1.12279,2.7091,71.66,-0.2751,0.0242,0.2993,1139.295,0.148553,-439.097839,-439.089091,-439.088147,-439.131688,32.03,-1758.1114180791,-1768.6196837931,-1778.695595806,-1636.218422338 -gdb_105775,OCC1(COCO1)C#C,2.21918,1.51013,1.18134,1.703,69.83,-0.2593,0.0261,0.2854,1099.7765,0.134638,-458.913603,-458.904787,-458.903843,-458.947455,32.443,-1654.7726084501,-1664.349650808,-1673.8325668161,-1539.619059369 -gdb_105776,OCC1(COCO1)C#N,2.2528,1.504,1.18776,3.8492,64.79,-0.2819,0.0065,0.2885,1076.8204,0.124268,-475.018851,-475.010356,-475.009412,-475.052606,30.446,-1572.2125043381,-1581.101796832,-1589.991716835,-1463.375460851 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-gdb_105781,CCC1(CCOC1)C=O,2.18046,1.39314,1.12447,2.7786,77.9,-0.2503,-0.0263,0.224,1211.1371,0.181972,-424.242352,-424.232846,-424.231902,-424.277712,34.333,-1997.0561776261,-2009.7550772591,-2021.609977287,-1856.3630122451 -gdb_105782,CCC1(COCO1)C=O,2.41385,1.38323,1.14321,1.6776,71.56,-0.2522,-0.0345,0.2177,1153.4376,0.157684,-460.172,-460.162776,-460.161832,-460.206485,33.004,-1816.5764316091,-1827.674555783,-1838.3434638011,-1688.449133953 -gdb_105783,CCC1(OCCO1)C=O,2.26911,1.50771,1.24446,1.9865,71.58,-0.2375,-0.0292,0.2083,1119.6274,0.157322,-460.17374,-460.164398,-460.163453,-460.208463,33.265,-1817.6682972691,-1828.6923753811,-1839.3606558901,-1689.690346755 -gdb_105784,COC1(CCCC1)C=O,2.1586,1.449,1.18762,1.6192,78.52,-0.2403,-0.0261,0.2143,1178.7461,0.181471,-424.241174,-424.231699,-424.230755,-424.276113,34.677,-1996.3169720241,-2009.035324436,-2020.890224464,-1855.3596253541 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-gdb_105793,CC1C2C3CN3C12CO,2.50229,1.47029,1.13935,1.9579,78.65,-0.2174,0.065,0.2824,1148.2267,0.170512,-403.04481,-403.036032,-403.035088,-403.078155,33.781,-1861.168476167,-1873.435649608,-1884.697553631,-1725.84427779 -gdb_105794,CC1C2C3NC3C12CO,2.40356,1.43167,1.19593,1.3842,78.8,-0.2072,0.0641,0.2713,1142.1032,0.17022,-403.047426,-403.038462,-403.037517,-403.081519,33.965,-1862.810039711,-1874.960496478,-1886.221772992,-1727.9552180661 -gdb_105795,CC1C2C3OC3C12CO,2.41056,1.44,1.19487,1.723,75.1,-0.2298,0.0522,0.282,1125.5527,0.157556,-422.934073,-422.925269,-422.924325,-422.967675,33.26,-1803.9509505291,-1815.313255992,-1825.9821640101,-1675.525586098 -gdb_105796,CC1C2N3CC3C12CO,2.3582,1.44232,1.17465,2.2028,78.72,-0.2219,0.0581,0.28,1151.0535,0.17051,-403.044012,-403.035224,-403.03428,-403.077443,33.707,-1860.667723985,-1872.9286223361,-1884.190526359,-1725.3974913821 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-gdb_105813,CN1C2C3NC3C12CO,2.5402,1.46085,1.2401,1.9184,75.59,-0.204,0.0553,0.2593,1097.5705,0.158199,-419.081568,-419.072835,-419.071891,-419.11507,33.241,-1735.630280645,-1747.036511738,-1757.705419756,-1606.781975148 -gdb_105814,CN1C2C3OC3C12CO,2.61292,1.46123,1.25375,1.424,71.52,-0.22,0.0418,0.2618,1073.1153,0.145605,-438.966858,-438.958268,-438.957323,-439.000225,32.39,-1675.91966175,-1686.527073886,-1696.60235839,-1553.724206671 -gdb_105815,COC12C(C)C1C1CC21,2.33731,1.52484,1.22812,0.9145,82.22,-0.2056,0.0796,0.2852,1145.9117,0.181121,-386.997105,-386.988039,-386.987095,-387.030794,34.67,-1979.837330666,-1992.812961768,-2004.667861796,-1838.3516214181 -gdb_105816,COC12C(C)C1C1NC21,2.44166,1.52458,1.24737,1.2216,78.9,-0.2062,0.073,0.2792,1115.4873,0.169197,-403.038157,-403.029085,-403.028141,-403.0722,33.993,-1856.9936587901,-1869.0763445851,-1880.338248608,-1722.107461695 -gdb_105817,COC12C(C)C1C1OC21,2.44384,1.53353,1.24354,1.0552,75.18,-0.2276,0.0593,0.2869,1100.3807,0.156689,-422.924315,-422.91546,-422.914515,-422.957807,33.225,-1797.827717707,-1809.158020211,-1819.82630072,-1669.3333272861 -gdb_105818,COC12C(C)C1N1CC21,2.39381,1.53644,1.22391,2.5295,78.93,-0.2182,0.0656,0.2838,1124.8437,0.169545,-403.035007,-403.026128,-403.025184,-403.068494,33.666,-1855.0170054401,-1867.2208004721,-1878.482704495,-1719.7819133411 -gdb_105819,COC12C(O)C1C1CC21,2.43661,1.53671,1.25885,0.6985,75.45,-0.207,0.0729,0.28,1089.8762,0.157556,-422.926505,-422.917822,-422.916878,-422.959619,33.373,-1799.2019624171,-1810.6401964691,-1821.309104487,-1670.470373594 -gdb_105820,COC12C(O)C1C1NC21,2.56967,1.52754,1.27255,2.9732,71.52,-0.2162,0.0643,0.2805,1060.816,0.14667,-438.972501,-438.96433,-438.963386,-439.005186,31.721,-1679.4606950371,-1690.3310334441,-1700.406945457,-1556.83727882 -gdb_105821,COC12C(O)C1C1OC21,2.60653,1.53105,1.27722,2.1188,67.45,-0.2318,0.0472,0.279,1041.8991,0.133883,-458.854655,-458.846512,-458.845568,-458.887335,31.231,-1617.7822079181,-1627.781563833,-1637.264479841,-1501.8932182891 -gdb_105822,COC12C(O)C1N1CC21,2.49048,1.54798,1.25462,1.7926,72.09,-0.2227,0.0576,0.2803,1069.7468,0.145933,-438.963464,-438.954923,-438.953979,-438.996582,32.36,-1673.7898962041,-1684.428056281,-1694.503968294,-1551.438191384 -gdb_105823,OCC12C(O)C1C1CC21,2.39954,1.4461,1.20758,2.4385,75.26,-0.2086,0.0623,0.2709,1114.9601,0.158528,-422.935167,-422.926587,-422.925643,-422.968211,33.384,-1804.637445375,-1816.140312854,-1826.809220872,-1675.8619309221 -gdb_105824,OCC12C(O)C1C1CN21,2.62587,1.47548,1.16701,2.1776,71.74,-0.2196,0.061,0.2806,1091.9145,0.146877,-438.974195,-438.965772,-438.964828,-439.007077,32.505,-1680.5236952831,-1691.235901422,-1701.311813435,-1558.023898339 -gdb_105825,OCC12C(O)C1C1NC21,2.52257,1.44035,1.22815,2.7761,71.44,-0.2192,0.0558,0.275,1082.856,0.147671,-438.982764,-438.974744,-438.9738,-439.015358,31.609,-1685.900819904,-1696.86591217,-1706.941824183,-1563.220300368 -gdb_105826,OCC12C(O)C1C1OC21,2.55967,1.44377,1.23365,2.2245,67.4,-0.2399,0.0414,0.2813,1063.5589,0.134896,-458.865014,-458.857027,-458.856082,-458.897598,31.117,-1624.2825736491,-1634.379820968,-1643.862109467,-1508.3333431561 -gdb_105827,OCC12C(O)C1N1CC21,2.44525,1.45695,1.206,2.4481,71.87,-0.2255,0.0504,0.2759,1094.2429,0.146955,-438.97252,-438.964116,-438.963172,-439.00548,32.355,-1679.472617708,-1690.196746518,-1700.272658531,-1557.021766466 -gdb_105828,CC1C2CC(=O)C12CO,2.12172,1.53311,1.21605,3.3832,76.38,-0.245,-0.0176,0.2274,1129.0565,0.158341,-423.016337,-423.007309,-423.006365,-423.050309,33.58,-1855.5723509051,-1866.7940943521,-1877.4630023701,-1727.3791648041 -gdb_105829,CC1C2NC(=O)C12CO,2.19237,1.45576,1.14945,3.2129,72.41,-0.2434,0.0073,0.2508,1141.4998,0.147073,-439.073344,-439.06436,-439.063415,-439.107235,33.121,-1742.7405851241,-1753.1007587141,-1763.176043218,-1620.873944761 -gdb_105830,CC1C2OC(=N)C12CO,2.39045,1.47886,1.17327,2.5136,73.47,-0.2609,0.0122,0.2731,1120.1764,0.146827,-439.053908,-439.045077,-439.044133,-439.087566,32.766,-1730.5443202,-1741.000502667,-1751.07641468,-1608.53147024 -gdb_105831,CC1C2OC(=O)C12CO,2.37396,1.4829,1.17123,3.6365,68.34,-0.2746,-0.0035,0.2711,1106.7913,0.134566,-458.956199,-458.947407,-458.946463,-458.990047,31.938,-1681.5019818141,-1691.0940843881,-1700.577000396,-1566.3459226971 -gdb_105832,CC1N2CC(=O)C12CO,2.46648,1.45741,1.17461,3.3423,72.95,-0.2494,-0.0312,0.2182,1117.771,0.146414,-439.052793,-439.043958,-439.043014,-439.08631,32.871,-1729.8446476651,-1740.298320096,-1750.374232109,-1607.743318936 -gdb_105833,CCC12C(C)C1CC2=O,2.0198,1.53218,1.19605,3.0643,83.5,-0.2342,-0.0063,0.2279,1189.0035,0.181272,-387.095245,-387.085787,-387.084843,-387.129563,35.328,-2041.421063926,-2054.1507115001,-2066.005611528,-1900.3300578391 -gdb_105834,CCC12C(C)C1NC2=O,2.06133,1.5182,1.23685,3.5101,79.51,-0.2391,0.0109,0.25,1158.2963,0.170412,-403.154387,-403.145161,-403.144217,-403.188331,34.433,-1929.9290298601,-1941.915079269,-1953.176983292,-1794.9807093741 -gdb_105835,CCC12C(C)C1OC2=N,2.07471,1.5406,1.21011,2.4751,80.47,-0.2552,0.0218,0.277,1163.7506,0.169872,-403.13204,-403.122786,-403.121842,-403.166141,34.433,-1915.9060862371,-1927.8745653941,-1939.136469417,-1781.0562846641 -gdb_105836,CCC12C(C)C1OC2=O,2.08453,1.54429,1.21314,4.0837,75.32,-0.2696,0.0038,0.2734,1145.6653,0.157836,-423.035582,-423.026474,-423.02553,-423.069697,33.407,-1867.64876161,-1878.8203043371,-1889.489212355,-1739.5453092961 -gdb_105837,CCC12C(C)N1CC2=O,2.09189,1.52905,1.19873,2.2397,79.99,-0.2368,-0.021,0.2157,1168.1773,0.169486,-403.132391,-403.123067,-403.122123,-403.166651,34.534,-1916.126341896,-1928.0508954231,-1939.312799446,-1781.3763142541 -gdb_105838,CCC12C(CC1=O)N2C,2.09001,1.57416,1.23109,2.1326,80.21,-0.2258,-0.018,0.2079,1146.9423,0.169149,-403.126406,-403.117009,-403.116064,-403.160785,34.59,-1912.370700531,-1924.2494459011,-1935.510722415,-1777.69534646 -gdb_105839,CCC12C(O)C1CC2=O,2.11327,1.53964,1.20474,2.8745,76.3,-0.2354,-0.0068,0.2286,1137.5866,0.157771,-423.020165,-423.011036,-423.010091,-423.054168,34.007,-1857.9744553571,-1869.132820395,-1879.801100904,-1729.800722035 -gdb_105840,CCC12C(O)C1NC2=O,2.13457,1.54456,1.2589,4.5693,72.64,-0.2392,0.0103,0.2494,1103.6559,0.146825,-439.07592,-439.067011,-439.066067,-439.109627,33.096,-1744.3570483081,-1754.764285073,-1764.840197086,-1622.374946289 -gdb_105841,CCC12C(O)C1OC2=N,2.14658,1.55529,1.2078,2.186,73.29,-0.2497,0.0129,0.2626,1117.4529,0.146471,-439.053901,-439.045099,-439.044154,-439.087487,32.98,-1730.5399276371,-1741.014307865,-1751.089592369,-1608.481897029 -gdb_105842,CCC12C(O)C1OC2=O,2.16169,1.55724,1.21331,3.4871,68.28,-0.2625,-0.0058,0.2567,1098.6282,0.134489,-458.957635,-458.949,-458.948056,-458.991166,31.907,-1682.4030847381,-1692.093706225,-1701.5766222331,-1567.0481052681 -gdb_105843,CN1C2CC(=O)C12CO,2.17096,1.59042,1.24863,2.9279,73.1,-0.2327,-0.0286,0.2041,1088.2781,0.146154,-439.046262,-439.037298,-439.036354,-439.080225,32.906,-1725.7463863861,-1736.1191101561,-1746.195022169,-1603.924926671 -gdb_105844,CNC12C(C)C1OC2=N,2.06436,1.61157,1.2235,1.7025,77.19,-0.2288,0.0194,0.2482,1129.8412,0.158611,-419.168624,-419.159461,-419.158516,-419.20258,33.864,-1790.2587041491,-1801.3951063721,-1812.063386881,-1661.695287738 -gdb_105845,CNC12C(C)C1OC2=O,2.07296,1.6089,1.22126,3.4568,72.09,-0.2329,0.0014,0.2344,1114.4224,0.146561,-439.071931,-439.06292,-439.061976,-439.105804,32.877,-1741.8539149071,-1752.1971457541,-1762.273057767,-1619.975979382 -gdb_105846,CNC12C(N)C1OC2=N,2.106,1.61322,1.21599,1.0012,73.79,-0.2295,0.0153,0.2448,1107.0997,0.147948,-435.21218,-435.203261,-435.202317,-435.245757,33.342,-1668.986314809,-1679.386648975,-1689.462560988,-1546.562446454 -gdb_105847,CNC12C(N)C1OC2=O,2.09916,1.63022,1.22989,3.3384,68.75,-0.2272,-0.0008,0.2264,1085.4314,0.13563,-455.114017,-455.105111,-455.104166,-455.14779,32.461,-1619.659087337,-1629.1790263761,-1638.661314875,-1504.095774879 -gdb_105848,CNC12C(O)C1CC2=O,2.06554,1.63965,1.19101,2.4601,73.76,-0.2215,-0.0048,0.2167,1111.8079,0.146433,-439.057863,-439.048752,-439.047808,-439.091919,33.506,-1733.026118295,-1743.306598242,-1753.382510255,-1611.263016917 -gdb_105849,CNC12C(O)C1NC2=O,2.13031,1.59936,1.271,3.7591,69.25,-0.2152,0.007,0.2222,1072.7974,0.135546,-455.112065,-455.103218,-455.102274,-455.145647,32.572,-1618.434189769,-1627.991151839,-1637.474067847,-1502.751023092 -gdb_105850,CNC12C(O)C1OC2=N,2.13008,1.62788,1.22217,1.5942,70.07,-0.2332,0.0109,0.244,1084.3499,0.135225,-455.090627,-455.081922,-455.080977,-455.124032,32.412,-1604.981651827,-1614.627720175,-1624.1100086741,-1489.187416057 -gdb_105851,CNC12C(O)C1OC2=O,2.14294,1.62342,1.22216,2.8924,65.11,-0.2381,-0.0077,0.2304,1068.3266,0.123179,-474.994217,-474.98567,-474.984726,-475.027567,31.397,-1556.754447632,-1565.611109658,-1574.5010296611,-1447.663263 -gdb_105852,COC12C(C)C1CC2=O,2.01651,1.63898,1.23303,2.9103,76.68,-0.2286,-0.0125,0.2161,1126.0804,0.157114,-423.005041,-422.995771,-422.994826,-423.039262,33.874,-1848.4840092411,-1859.5538955101,-1870.222176019,-1720.4470728811 -gdb_105853,COC12C(C)C1NC2=N,2.06121,1.62233,1.27351,2.6988,77.81,-0.2288,0.0166,0.2454,1111.5151,0.158386,-419.160049,-419.150883,-419.149939,-419.193938,33.882,-1784.8778144741,-1796.0123341701,-1806.681242188,-1656.2723549601 -gdb_105854,COC12C(C)C1NC2=O,2.06299,1.61864,1.27247,3.4126,72.68,-0.2326,0.004,0.2366,1096.4291,0.146217,-439.062973,-439.053928,-439.052984,-439.096834,33.004,-1736.2326892851,-1746.554584826,-1756.630496839,-1614.347223652 -gdb_105855,COC12C(C)C1OC2=N,2.08335,1.64592,1.25147,2.2486,73.71,-0.2514,0.0152,0.2667,1099.1383,0.145715,-439.040386,-439.031342,-439.030398,-439.074279,32.984,-1722.0591435021,-1732.3816665521,-1742.457578565,-1600.193758157 -gdb_105856,COC12C(C)C1OC2=O,2.0844,1.64995,1.24682,3.9309,68.61,-0.2566,-0.0031,0.2535,1084.1153,0.133659,-458.943356,-458.934444,-458.933499,-458.977289,31.974,-1673.4428837271,-1682.9596852211,-1692.44197372,-1558.340162875 -gdb_105857,COC12C(N)C1NC2=N,2.08571,1.62782,1.26215,1.7824,74.29,-0.2164,0.0135,0.2299,1090.5848,0.147361,-435.20219,-435.193038,-435.192093,-435.236206,33.573,-1662.717499899,-1672.9716244681,-1683.046908972,-1540.569107995 -gdb_105858,COC12C(N)C1OC2=O,2.10704,1.67192,1.25636,3.7405,65.18,-0.2385,-0.0056,0.2329,1055.1858,0.122749,-474.985274,-474.976466,-474.975522,-475.01908,31.557,-1551.1426346451,-1559.835516822,-1568.725436825,-1442.337594117 -gdb_105859,COC12C(O)C1CC2=O,2.10031,1.6623,1.2518,3.7718,69.72,-0.2303,-0.0109,0.2195,1071.5332,0.133633,-458.928824,-458.919918,-458.918974,-458.962612,32.519,-1664.3239229391,-1673.844489487,-1683.327405495,-1549.130213282 -gdb_105860,COC12C(O)C1NC2=N,2.134,1.65001,1.28833,3.4503,70.9,-0.2297,0.016,0.2457,1059.4693,0.134907,-455.08174,-455.072923,-455.071979,-455.115312,32.494,-1599.4049793441,-1608.980766684,-1618.463682692,-1483.7155375771 -gdb_105861,COC12C(O)C1NC2=O,2.13691,1.64504,1.29595,4.2635,65.79,-0.2328,0.0025,0.2354,1042.3503,0.122628,-474.984335,-474.975599,-474.974655,-475.017989,31.661,-1550.5534036941,-1559.291466519,-1568.181386522,-1441.652981798 -gdb_105862,COC12C(O)C1OC2=N,2.14636,1.66486,1.24669,1.2582,66.57,-0.2423,0.0068,0.2491,1054.1517,0.122213,-474.961953,-474.953309,-474.952365,-474.995475,31.592,-1536.5084972561,-1545.304290909,-1554.1942109121,-1427.525244172 -gdb_105863,COC12C(O)C1OC2=O,2.15092,1.6663,1.24431,2.9058,61.61,-0.2512,-0.0123,0.2389,1038.7612,0.110243,-494.86508,-494.856617,-494.855673,-494.898502,30.518,-1487.9907563941,-1496.0115764321,-1504.3085004301,-1385.682316543 -gdb_105864,OCC12C(O)C1CC2=O,2.22449,1.54952,1.23263,4.667,69.42,-0.2466,-0.0162,0.2304,1074.6478,0.134772,-458.939908,-458.931243,-458.930299,-458.973467,32.218,-1671.2792326951,-1680.951028912,-1690.43394492,-1555.9418234771 -gdb_105865,OCC12C(O)C1NC2=O,2.21321,1.5577,1.2689,2.8208,65.21,-0.2537,-0.0021,0.2517,1046.0467,0.123837,-474.998978,-474.990452,-474.989508,-475.03245,31.418,-1559.7420179811,-1568.611857696,-1577.501777699,-1450.727389447 -gdb_105866,OCC12C(O)C1OC2=N,2.23929,1.51836,1.13686,1.0244,66.21,-0.2546,0.0086,0.2633,1096.1473,0.123102,-474.973017,-474.964462,-474.963518,-475.006663,31.636,-1543.4512568321,-1552.302898786,-1561.192818789,-1434.545814864 -gdb_105867,OCC12C(O)C1OC2=O,2.25996,1.51338,1.13797,2.3344,61.23,-0.2694,-0.0108,0.2586,1077.965,0.111146,-494.876367,-494.868004,-494.86706,-494.909958,30.524,-1495.0734504771,-1503.157021415,-1511.453945413,-1392.871059647 -gdb_105868,CC1C2CC(C)C12CO,1.94323,1.40993,1.24832,1.444,86.29,-0.2464,0.0688,0.3152,1222.0836,0.204896,-388.26054,-388.250562,-388.249617,-388.295056,37.686,-2144.8025441671,-2158.9829925491,-2172.023257078,-1990.4648230901 -gdb_105869,CC1C2CC(O)C12CO,2.03132,1.4206,1.28606,1.5644,78.59,-0.2478,0.0582,0.306,1159.9987,0.181767,-424.191554,-424.181979,-424.181035,-424.225758,36.147,-1965.1799754441,-1977.8355769561,-1989.6904769841,-1823.761409659 -gdb_105870,CC1C2OC(C)C12CO,2.02922,1.40854,1.23271,1.4496,78.57,-0.2343,0.0637,0.298,1184.5015,0.180925,-424.182426,-424.172767,-424.171822,-424.21671,36.088,-1959.4520732921,-1972.0549640481,-1983.909236567,-1818.083708227 -gdb_105871,CC1CC2C(O)C12CO,2.04528,1.42328,1.27352,2.5802,78.59,-0.2447,0.0708,0.3155,1160.5577,0.181643,-424.189769,-424.180225,-424.179281,-424.22373,36.243,-1964.0598718791,-1976.7349261701,-1988.589826198,-1822.488821407 -gdb_105872,CC1CC2N(C)C12CO,2.2174,1.37417,1.19845,2.7866,82.53,-0.2415,0.0758,0.3173,1203.1619,0.193532,-404.299909,-404.290396,-404.289451,-404.333721,36.287,-2020.9027746441,-2034.485834458,-2046.933102982,-1872.5006611981 -gdb_105873,CC1N2CC(C)C12CO,2.14951,1.41576,1.16977,2.051,81.88,-0.2299,0.0741,0.304,1211.2601,0.193694,-404.304113,-404.29443,-404.293486,-404.338325,36.583,-2023.54082248,-2037.017205764,-2049.465101797,-1875.389712634 -gdb_105874,CC1N2CC(O)C12CO,2.2825,1.40876,1.18883,1.3133,74.82,-0.2365,0.0573,0.2939,1155.7212,0.170172,-440.23137,-440.22196,-440.221016,-440.265331,35.326,-1841.5607024441,-1853.4306626881,-1864.692566711,-1706.367025939 -gdb_105875,CC1OC2C(O)C12CO,2.15613,1.42482,1.25878,0.9214,71,-0.2366,0.0596,0.2962,1121.8589,0.157804,-460.108527,-460.099409,-460.098465,-460.142265,34.349,-1776.7465528521,-1787.9111929801,-1798.580100998,-1648.150505973 -gdb_105876,CCC12C(C)C1CC2C,1.91395,1.3858,1.22616,0.2231,92.89,-0.238,0.0777,0.3158,1280.8094,0.228228,-352.339936,-352.329726,-352.328782,-352.374598,39.06,-2330.9574815801,-2346.7700808711,-2360.996964919,-2163.596438717 -gdb_105877,CCC12C(C)C1CC2O,2.00614,1.40508,1.27987,1.3418,86.08,-0.2424,0.071,0.3134,1213.6474,0.204791,-388.269021,-388.259086,-388.258142,-388.303429,37.735,-2150.1244479961,-2164.3318792651,-2177.372771303,-1995.7189559471 -gdb_105878,CCC12C(C)C1OC2C,2.00436,1.39596,1.22555,1.6831,85.61,-0.2267,0.0744,0.3011,1237.8264,0.204141,-388.260931,-388.251001,-388.250057,-388.295395,37.496,-2145.0479001861,-2159.2584690001,-2172.299361038,-1990.6775486411 -gdb_105879,CCC12C(C)N1CC2O,2.06685,1.41457,1.27142,1.7563,82.35,-0.2249,0.0581,0.283,1193.8341,0.193194,-404.308126,-404.298321,-404.297377,-404.342524,36.911,-2026.0590160971,-2039.458843283,-2051.906739316,-1878.0246229251 -gdb_105880,CCC12C(CC1O)N2C,1.94112,1.65547,1.14136,1.9504,82.74,-0.2272,0.0707,0.2979,1201.4953,0.192612,-404.30201,-404.292154,-404.291209,-404.336515,37.005,-2022.2211710531,-2035.5889952801,-2048.036263804,-1874.2539213441 -gdb_105881,CCC12C(O)C1CC2C,2.0206,1.40124,1.25873,1.3578,85.77,-0.2378,0.0777,0.3155,1218.104,0.204873,-388.267649,-388.25778,-388.256836,-388.301932,37.686,-2149.2635056481,-2163.5123525111,-2176.553244549,-1994.7795749741 -gdb_105882,CCC12C(O)C1CC2O,2.13171,1.41892,1.31865,2.7785,78.25,-0.2451,0.0652,0.3103,1149.2122,0.182235,-424.199944,-424.190709,-424.189765,-424.233563,35.674,-1970.4447759541,-1983.3137305261,-1995.1686305541,-1828.659117404 -gdb_105883,CCC12C(O)C1OC2C,2.12945,1.40672,1.24785,1.8174,77.99,-0.2293,0.0661,0.2954,1177.7422,0.180895,-424.187129,-424.177652,-424.176708,-424.221205,35.882,-1962.4032481191,-1975.1203455131,-1986.9752455411,-1820.904361182 -gdb_105884,CN1C2CC(O)C12CO,2.10497,1.47414,1.32242,0.8043,75.2,-0.2313,0.0533,0.2846,1115.6766,0.169861,-440.225536,-440.216068,-440.215124,-440.259824,35.319,-1837.899814938,-1849.73337966,-1860.995283683,-1702.911333876 -gdb_105885,COC12C(C)C1CC2C,1.92893,1.47269,1.27724,0.95,85.89,-0.2372,0.0789,0.3161,1210.7595,0.204187,-388.254278,-388.244249,-388.243305,-388.288876,37.551,-2140.873082809,-2155.0215282321,-2168.06242027,-1986.58681747 -gdb_105886,COC12C(C)C1CC2O,2.02512,1.48689,1.33086,1.1178,79.02,-0.2368,0.0701,0.3069,1145.7273,0.180734,-424.182791,-424.173061,-424.172117,-424.217051,36.259,-1959.6811140771,-1972.2394516941,-1984.094351722,-1818.2976887961 -gdb_105887,COC12C(C)C1OC2C,2.03094,1.47928,1.27445,1.9994,78.71,-0.2272,0.0782,0.3054,1168.4194,0.180061,-424.172998,-424.163263,-424.162319,-424.207296,36.021,-1953.5359184401,-1966.091118512,-1977.9460185401,-1812.176338501 -gdb_105888,COC12C(O)C1CC2C,2.04043,1.48459,1.31721,0.9434,78.79,-0.2384,0.074,0.3125,1147.5766,0.180703,-424.181635,-424.171957,-424.171013,-424.215788,36.224,-1958.9557136731,-1971.5466817581,-1983.401581786,-1817.505144929 -gdb_105889,COC12C(O)C1CC2O,2.15861,1.49243,1.37577,2.4004,71.23,-0.2327,0.0617,0.2944,1082.046,0.157961,-460.112677,-460.103582,-460.102638,-460.146289,34.304,-1779.3507152021,-1790.529788037,-1801.198696055,-1650.6756021891 -gdb_105890,COC12C(O)C1OC2C,2.15512,1.48419,1.30109,1.3351,71.12,-0.227,0.0639,0.2909,1109.9576,0.156829,-460.09834,-460.089069,-460.088124,-460.132184,34.419,-1770.3541186691,-1781.42274992,-1792.0910304291,-1641.824587744 -gdb_105891,OCC12C(O)C1CC2O,2.18176,1.41336,1.3206,2.2106,71.11,-0.2401,0.054,0.2941,1100.8128,0.158656,-460.118714,-460.109679,-460.108735,-460.152407,34.405,-1783.1389870351,-1794.35571041,-1805.024618428,-1654.514702251 -gdb_105892,CC1C2C3CC2C13CO,2.25637,1.74431,1.20879,1.3935,83.23,-0.2623,0.0703,0.3326,1109.8969,0.182151,-387.012722,-387.004095,-387.003151,-387.045773,33.481,-1989.6371387191,-2002.8882462721,-2014.7431463,-1847.7510787291 -gdb_105893,CC1C2C3CN2C13CO,2.55158,1.62363,1.18285,1.5896,78.98,-0.2318,0.0628,0.2946,1102.8642,0.170988,-403.046223,-403.037874,-403.03693,-403.079235,32.414,-1862.055146384,-1874.591521186,-1885.853425209,-1726.52198751 -gdb_105894,CC1C2C3OC2C13CO,2.26865,1.73491,1.19554,1.1362,74.61,-0.232,0.0601,0.2922,1079.3194,0.157955,-422.925992,-422.917551,-422.916606,-422.958998,32.266,-1798.8800503001,-1810.47014153,-1821.138422039,-1670.080690505 -gdb_105895,CC1N2C3CC2C13CO,2.29708,1.74534,1.21252,2.9142,79.38,-0.2229,0.0644,0.2873,1090.7268,0.170397,-403.046072,-403.037528,-403.036583,-403.07913,32.82,-1861.960392525,-1874.3744030721,-1885.635679586,-1726.4560990651 -gdb_105896,CCC12C(C)C3C1CC23,2.06738,1.74389,1.174,0.2463,89.9,-0.2748,0.0867,0.3615,1184.1639,0.205564,-351.093318,-351.084467,-351.083523,-351.126606,34.796,-2176.5450869321,-2191.4333654661,-2204.474257504,-2021.692808475 -gdb_105897,CCC12C(C)C3C1CN23,2.09411,1.80596,1.20679,1.6204,86.3,-0.225,0.0822,0.3072,1147.3949,0.193929,-367.127162,-367.118425,-367.117481,-367.160331,34.04,-2049.1783301841,-2063.2489644911,-2075.696860524,-1900.6287521231 -gdb_105898,CCC12C(C)C3C1OC23,2.0865,1.74928,1.16921,1.992,81.79,-0.2267,0.0751,0.3018,1150.8993,0.181238,-387.006334,-386.997631,-386.996686,-387.03957,33.601,-1985.628611227,-1998.8320280961,-2010.686300615,-1843.8586404021 -gdb_105899,CCC12C(C)N3C1CC23,2.14298,1.71825,1.17681,1.9138,86.04,-0.222,0.0827,0.3046,1165.8444,0.193743,-367.127184,-367.118369,-367.117425,-367.160524,34.182,-2049.192135382,-2063.213823987,-2075.66172002,-1900.7498613601 -gdb_105900,CCC12C(O)C3C1CC23,2.10371,1.75247,1.18395,1.4413,82.34,-0.2477,0.0716,0.3193,1135.721,0.182298,-387.019618,-387.01105,-387.010106,-387.052715,33.494,-1993.964440783,-2007.2525713671,-2019.107471395,-1852.107246207 -gdb_105901,CCC12C(O)C3C1CN23,2.15299,1.81868,1.22625,1.1679,79.2,-0.2289,0.0649,0.2937,1094.788,0.170474,-403.050997,-403.042513,-403.041569,-403.083964,32.784,-1865.0508743501,-1877.502535437,-1888.76443946,-1729.489477571 -gdb_105902,CCC12C(O)C3C1OC23,2.15685,1.75743,1.18901,2.3786,74.75,-0.228,0.0709,0.2989,1097.6582,0.157827,-422.931549,-422.92311,-422.922166,-422.964606,32.307,-1802.3671178131,-1813.958464061,-1824.6273720791,-1673.599760977 -gdb_105903,CCC12N(C)C3C1CC23,2.20919,1.76771,1.22544,1.0058,86.48,-0.2075,0.0882,0.2958,1134.0912,0.193697,-367.122544,-367.113855,-367.112911,-367.155591,34.074,-2046.280493622,-2060.3812483611,-2072.829144394,-1897.654359463 -gdb_105904,CCC12N(C)C3C1NC23,2.22128,1.77607,1.2244,1.112,82.69,-0.2115,0.0735,0.285,1115.1921,0.182185,-383.155737,-383.147129,-383.146185,-383.188801,33.396,-1918.505228515,-1931.7676312301,-1943.622531258,-1776.267135976 -gdb_105905,CCC12N(C)C3C1OC23,2.24306,1.76177,1.21781,1.5233,78.52,-0.2205,0.0663,0.2867,1101.9685,0.169045,-403.032817,-403.024227,-403.023283,-403.065937,32.958,-1853.6427607301,-1866.0279058631,-1877.289809886,-1718.1773728281 -gdb_105906,OCC12N(C)C3C1NC23,2.52174,1.74658,1.2398,2.9299,75.47,-0.224,0.0538,0.2778,1046.709,0.159289,-419.076229,-419.068103,-419.067159,-419.108854,31.597,-1732.2800100941,-1744.0671391501,-1754.736047168,-1602.881379204 -gdb_105907,OCC12N(C)C3C1OC23,2.43497,1.75939,1.24786,1.56,71.7,-0.2191,0.0561,0.2752,1032.9165,0.145665,-438.951009,-438.942657,-438.941713,-438.983837,31.673,-1665.974271609,-1676.7310308871,-1686.8069429,-1543.440589179 -gdb_105908,COC12C(C)C3C1CC23,2.09277,1.89781,1.23339,1.1246,82.97,-0.2428,0.0905,0.3333,1109.7487,0.181848,-387.011169,-387.002559,-387.001615,-387.04425,33.174,-1988.662617242,-2001.9243924481,-2013.779292476,-1846.795382522 -gdb_105909,COC12C(C)C3C1OC23,2.13373,1.88298,1.22578,2.6931,74.97,-0.2254,0.0748,0.3002,1077.8926,0.157321,-422.921011,-422.912515,-422.911571,-422.954197,32.027,-1795.7544279711,-1807.3100062061,-1817.978914224,-1667.0680197961 -gdb_105910,COC12C(C)N3C1CC23,2.16837,1.86593,1.23479,1.6841,79.48,-0.2393,0.0866,0.3259,1092.205,0.169995,-403.047482,-403.038892,-403.037948,-403.080699,32.533,-1862.8451802151,-1875.230325348,-1886.492229371,-1727.4406606861 -gdb_105911,COC12C(O)C3C1CC23,2.13403,1.90298,1.24114,1.0715,75.47,-0.2375,0.0722,0.3096,1062.4591,0.158558,-422.936395,-422.928068,-422.927124,-422.969324,31.872,-1805.4080264271,-1817.069653683,-1827.738561701,-1676.560348439 -gdb_105912,COC12C(O)C3C1NC23,2.30973,1.85782,1.25773,1.7662,71.54,-0.226,0.0567,0.2827,1028.2697,0.147045,-438.967023,-438.958804,-438.95786,-438.999842,31.233,-1676.0232007351,-1686.86341871,-1696.939330723,-1553.483870724 -gdb_105913,COC12C(O)C3C1OC23,2.18425,1.88128,1.23163,1.3311,67.59,-0.2261,0.0582,0.2843,1031.6342,0.133871,-458.844104,-458.835822,-458.834877,-458.877258,30.844,-1611.1613604591,-1621.0734926231,-1630.5557811221,-1495.569810096 -gdb_105914,OCC12C(O)C3C1CC23,2.4232,1.7211,1.23173,1.961,75.08,-0.2545,0.0583,0.3128,1051.9524,0.159539,-422.941607,-422.933567,-422.932623,-422.974003,31.664,-1808.678603335,-1820.520325674,-1831.189233692,-1679.49646305 -gdb_105915,OCC12C(O)C3C1CN23,2.18108,1.84698,1.23943,1.1183,71.85,-0.242,0.0592,0.3011,1039.5851,0.147494,-438.972378,-438.964311,-438.963367,-439.005018,31.106,-1679.3835114301,-1690.3191107731,-1700.395022786,-1556.731857308 -gdb_105916,OCC12C(O)C3C1OC23,2.45698,1.74368,1.23886,3.9183,67.61,-0.2342,0.0541,0.2883,1012.6221,0.134907,-458.852531,-458.844572,-458.843627,-458.884965,30.644,-1616.4493788021,-1626.5641963731,-1636.0464848721,-1500.406021959 -gdb_105917,CCC12C3C1C1C3CC21,3.15391,1.55687,1.34634,0.1897,84.92,-0.2323,0.0894,0.3217,1053.0816,0.183859,-349.888586,-349.881074,-349.88013,-349.92051,30.815,-2048.416534258,-2062.3679418551,-2074.222841883,-1906.079295297 -gdb_105918,CCC12C3C1C1C3CN21,3.23407,1.61952,1.39667,1.3995,81.14,-0.2155,0.0792,0.2947,1011.3912,0.172214,-365.923792,-365.916412,-365.915468,-365.955628,29.985,-1921.9044447681,-1935.0495033001,-1946.311407323,-1785.8893589821 -gdb_105919,CCC12C3C1C1C3OC21,3.2412,1.58945,1.36695,1.7172,77.07,-0.2395,0.0836,0.3231,1009.3166,0.159832,-385.810299,-385.802977,-385.802032,-385.842274,29.335,-1862.9575043261,-1875.2504056361,-1885.918686145,-1733.767206424 -gdb_105920,CCC12C3C1N1C3CC21,3.26368,1.54595,1.34852,1.9399,80.86,-0.2155,0.0801,0.2956,1035.9705,0.172372,-365.927618,-365.920197,-365.919253,-365.959568,29.891,-1924.305294202,-1937.424624865,-1948.686528888,-1788.3617444421 -gdb_105921,CCC12C3C1N1CC2C31,3.27981,1.55997,1.35592,1.7975,80.96,-0.2117,0.0769,0.2885,1029.4117,0.172275,-365.921146,-365.913752,-365.912808,-365.953029,29.905,-1920.2440559541,-1933.3803293601,-1944.642233383,-1784.2584630911 -gdb_105922,CCC12C3C4C(CC14)N23,3.22246,1.60998,1.38974,1.6259,81.08,-0.2221,0.0795,0.3016,1015.9449,0.172291,-365.933376,-365.925991,-365.925047,-365.965226,29.936,-1927.9184910241,-1941.0604120111,-1952.322316034,-1791.912190364 -gdb_105923,CCC12C3C4CC1C4N23,3.60446,1.42564,1.32698,1.7404,80.96,-0.2236,0.0817,0.3053,1060.2742,0.172441,-365.936644,-365.929242,-365.928297,-365.968544,29.867,-1929.9691904361,-1943.1004437701,-1954.361720284,-1793.9942652261 -gdb_105924,CCC12C3C4OC1C4N23,3.69829,1.43823,1.34002,0.3314,73.23,-0.2425,0.0608,0.3034,1019.6268,0.148305,-401.855439,-401.848266,-401.847322,-401.887257,28.397,-1742.6790892421,-1754.1763091401,-1764.252221153,-1619.767646394 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-gdb_106025,COC12C3CC(C13)C2=O,2.64058,1.68133,1.27359,3.1458,72.38,-0.228,0.0036,0.2316,1023.49,0.135213,-421.776934,-421.769009,-421.768065,-421.809754,29.758,-1705.6874336921,-1715.8242140781,-1725.307130086,-1590.1423189951 -gdb_106026,COC12C3CN(C13)C2=N,2.73578,1.69511,1.29494,2.6888,73.76,-0.2341,0.0141,0.2483,1009.6662,0.13588,-417.914895,-417.907051,-417.906107,-417.947483,29.654,-1631.384093002,-1641.5710741081,-1651.053990116,-1515.333206051 -gdb_106027,COC12C3CN(C13)C2=O,2.74863,1.68686,1.29581,4.0676,68.64,-0.2359,-0.0058,0.2301,994.8365,0.123563,-437.813113,-437.805348,-437.804404,-437.845737,28.809,-1579.785910459,-1589.1339120321,-1598.023832035,-1470.4951779651 -gdb_106028,COC12C3NC(C13)C2=O,2.66871,1.69371,1.28427,3.5474,68.72,-0.2181,-0.0004,0.2177,1000.7622,0.123652,-437.803805,-437.795988,-437.795043,-437.836579,29.143,-1573.9450566871,-1583.260427792,-1592.149720286,-1464.748450543 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-gdb_106033,OCC12C3CN(C13)C2=O,2.75195,1.5843,1.2446,3.0161,68.01,-0.2454,-0.0053,0.2401,1015.5282,0.124395,-437.823964,-437.816216,-437.815272,-437.856956,28.882,-1586.595010618,-1595.9536798441,-1604.843599847,-1477.535201436 -gdb_106034,OCC12C3NC(C13)C2=O,2.67143,1.58707,1.23453,3.6923,68.35,-0.2284,-0.0009,0.2275,1021.66,0.124504,-437.815497,-437.80771,-437.806766,-437.848824,29.182,-1581.281891915,-1590.6160882901,-1599.506008293,-1472.432298248 -gdb_106035,OCC12C3OC(C13)C2=O,2.71987,1.586,1.23767,2.9844,64.48,-0.2343,-0.0121,0.2222,1003.2384,0.111561,-457.694349,-457.686657,-457.685712,-457.727536,28.495,-1517.5313700781,-1526.0366270641,-1534.3329235531,-1415.331489284 -gdb_106036,CC1C2CC3C2C13CO,2.4895,1.53096,1.21782,1.6184,81.69,-0.2443,0.0615,0.3058,1119.9144,0.182761,-387.036771,-387.02812,-387.027176,-387.069966,33.621,-2004.7281026601,-2017.9641499971,-2029.819050025,-1862.9324039661 -gdb_106037,CC1C2CC3N2C13CO,2.76344,1.50215,1.16937,2.4605,77.8,-0.2443,0.0678,0.3121,1115.563,0.172031,-403.091576,-403.083382,-403.082438,-403.124113,32.106,-1890.514562061,-1903.148200758,-1914.410104781,-1754.6833364121 -gdb_106038,CC1C2CN3C2C13CO,2.48365,1.61727,1.28047,2.2068,77.81,-0.2408,0.0799,0.3207,1071.6979,0.171376,-403.079204,-403.070769,-403.069825,-403.112478,32.442,-1882.751020713,-1895.233429741,-1906.495333764,-1747.382269197 -gdb_106039,CC1C2OC3C2C13CO,2.57053,1.55031,1.2384,2.172,74.07,-0.2301,0.0557,0.2858,1073.1142,0.158337,-422.95134,-422.942868,-422.941924,-422.984497,32.293,-1814.7861484321,-1826.356786883,-1837.025694901,-1686.081542496 -gdb_106040,CC1N2CC3C2C13CO,2.5997,1.54872,1.23592,2.4305,78.5,-0.2181,0.0654,0.2835,1090.1115,0.17099,-403.064469,-403.055928,-403.054984,-403.097625,32.786,-1873.504675598,-1885.9205686721,-1897.182472695,-1738.06187802 -gdb_106041,CCC12C3C(CN13)C2C,2.62481,1.56295,1.15508,1.6099,85.42,-0.2302,0.0821,0.3123,1157.9909,0.194526,-367.154812,-367.146177,-367.145233,-367.187891,33.958,-2066.5289540341,-2080.6635942591,-2093.111490292,-1917.9229001631 -gdb_106042,CCC12C3C(CN13)C2O,2.75771,1.57783,1.17955,1.1094,78.18,-0.231,0.0615,0.2925,1102.1191,0.171092,-403.079597,-403.071264,-403.07032,-403.112292,32.707,-1882.99763175,-1895.5440466961,-1906.805950719,-1747.2655525231 -gdb_106043,CCC12C3CC(C13)C2C,2.56086,1.47499,1.17103,0.2786,88.95,-0.2377,0.0879,0.3255,1190.3718,0.206132,-351.116377,-351.107517,-351.106572,-351.149654,34.92,-2191.014816963,-2205.8974479161,-2218.937712445,-2036.1556359071 -gdb_106044,CCC12C3CC(C13)C2O,2.54591,1.54642,1.2405,1.5897,81.43,-0.2473,0.0741,0.3214,1114.3551,0.182898,-387.047246,-387.038746,-387.037802,-387.080123,33.556,-2011.301259435,-2024.6320606311,-2036.486960659,-1869.3060128791 -gdb_106045,CCC12C3CC(C1C)N23,2.57358,1.51479,1.18907,1.668,85.01,-0.2353,0.0823,0.3176,1162.4411,0.194699,-367.169188,-367.16041,-367.159466,-367.202519,34.001,-2075.5500234181,-2089.5949298561,-2102.042825889,-1927.1021018151 -gdb_106046,CCC12C3CC(C1O)N23,2.67952,1.52175,1.21122,1.5177,78.29,-0.2416,0.0644,0.306,1111.1152,0.171285,-403.096428,-403.087931,-403.086987,-403.129535,32.718,-1893.5592357291,-1906.0027391991,-1917.264643222,-1758.0856902101 -gdb_106047,CCC12C3CN(C13)C2C,2.65435,1.47953,1.18231,1.7875,85.17,-0.2164,0.0842,0.3006,1164.7299,0.19441,-367.14479,-367.136039,-367.135095,-367.178024,34.136,-2060.240058836,-2074.3019080171,-2086.74980405,-1911.7312688601 -gdb_106048,CCC12C3OC(C13)C2C,2.65996,1.47322,1.17946,1.8155,81.22,-0.2238,0.084,0.3077,1149.0796,0.181634,-387.031811,-387.0231,-387.022156,-387.065125,33.636,-2001.6156580201,-2014.8140548171,-2026.668954845,-1859.8946328971 -gdb_106049,CCC12C3OC(C13)C2O,2.65569,1.57128,1.26844,2.097,73.79,-0.2336,0.0746,0.3082,1063.6132,0.159137,-422.963784,-422.955715,-422.95477,-422.996358,31.631,-1822.594870428,-1834.418395006,-1845.086675515,-1693.524426745 -gdb_106050,COC12C3CC(C13)C2C,2.60129,1.57571,1.22884,1.216,82,-0.2264,0.0902,0.3165,1115.6205,0.182078,-387.02919,-387.02055,-387.019606,-387.062292,33.419,-1999.9709569311,-2013.213906867,-2025.068806895,-1858.1168999 -gdb_106051,COC12C3CC(C13)C2O,2.60731,1.64935,1.30968,1.2561,74.98,-0.2348,0.0741,0.3089,1039.4333,0.158758,-422.958136,-422.949799,-422.948855,-422.990894,32.115,-1819.0506995961,-1830.7060517621,-1841.37495978,-1690.0957175691 -gdb_106052,COC12C3CN(C13)C2C,2.58834,1.62315,1.28031,2.0356,78.23,-0.2149,0.0829,0.2979,1073.1375,0.170512,-403.056329,-403.047862,-403.046918,-403.089256,32.55,-1868.3967523381,-1880.8590810781,-1892.120985101,-1732.8102551991 -gdb_106053,COC12C3OC(C13)C2C,2.70783,1.57781,1.23985,2.5001,74.3,-0.2246,0.0798,0.3044,1073.1383,0.15774,-422.943691,-422.935262,-422.934318,-422.976671,32.054,-1809.9863320911,-1821.583953429,-1832.252861447,-1681.1706570621 -gdb_106054,COC12C3OC(C13)C2O,2.70415,1.66184,1.32629,1.1529,66.7,-0.2216,0.0703,0.2919,994.8773,0.135002,-458.873876,-458.865995,-458.865051,-458.906361,30.182,-1629.8435584071,-1640.00732168,-1649.490237688,-1513.832204523 -gdb_106055,OCC12C3C(CN13)C2O,2.89223,1.60305,1.20627,1.9633,70.76,-0.2387,0.0556,0.2943,1036.0374,0.148253,-439.00208,-438.994188,-438.993244,-439.034273,30.89,-1698.0217837481,-1709.067197166,-1719.143109179,-1575.0896331031 -gdb_106056,OCC12C3CC(C13)C2O,2.65567,1.59055,1.27939,2.0822,74.46,-0.2438,0.0616,0.3054,1042.884,0.159882,-422.968779,-422.96067,-422.959726,-423.001326,31.853,-1825.7292778831,-1837.5277021011,-1848.196610119,-1696.641891457 -gdb_106057,OCC12C3CC(C1O)N23,2.70972,1.54314,1.22195,0.8646,70.84,-0.2519,0.0647,0.3166,1054.6628,0.148227,-439.019053,-439.010897,-439.009953,-439.051836,31.144,-1708.6724940051,-1719.552245047,-1729.62815706,-1586.1105736701 -gdb_106058,OCC12C3OC(C13)C2O,2.73151,1.61373,1.30022,2.4295,66.62,-0.2429,0.063,0.3059,997.6914,0.136094,-458.884791,-458.87711,-458.876166,-458.917063,29.948,-1636.6928191421,-1646.982084215,-1656.465000223,-1520.547805841 -gdb_106059,CC12CC3C(C1)C23CO,2.70363,1.38031,1.21969,1.6651,82.77,-0.2298,0.0697,0.2994,1144.759,0.182357,-387.040205,-387.031404,-387.03046,-387.073479,33.995,-2006.8829685661,-2020.0248895531,-2031.879789581,-1865.1368430831 -gdb_106060,CC12CC3C(O1)C23CO,2.448,1.5827,1.31648,1.4706,74.92,-0.2299,0.0706,0.3005,1058.8194,0.158203,-422.961043,-422.952545,-422.951601,-422.994083,32.615,-1820.8748682591,-1832.4291914761,-1843.098099494,-1692.09684377 -gdb_106061,CC12CC3N(C1)C23CO,2.83274,1.40155,1.24295,2.7568,78.54,-0.2382,0.0707,0.3088,1110.0999,0.171367,-403.084937,-403.076599,-403.075655,-403.117613,32.584,-1886.3485298101,-1898.891807211,-1910.153711234,-1750.604527912 -gdb_106062,CCC12C3CC1(C)CC23,2.64221,1.37149,1.20915,0.5137,89.62,-0.2308,0.0888,0.3196,1201.1404,0.205907,-351.121649,-351.112692,-351.111748,-351.154963,35.236,-2194.323044411,-2209.1448069911,-2222.185699029,-2039.4870811881 -gdb_106063,CCC12C3CC1(C)CN23,2.73486,1.3896,1.22333,1.8076,85.86,-0.2264,0.0825,0.3089,1173.5052,0.194207,-367.163201,-367.154343,-367.153399,-367.196452,34.421,-2071.7931270351,-2085.7878327531,-2098.235728786,-1923.2950047121 -gdb_106064,CCC12C3CC1(C)OC23,2.41696,1.55147,1.29444,1.813,82.04,-0.2223,0.0806,0.3029,1118.0497,0.18147,-387.039359,-387.030585,-387.029641,-387.072609,34.02,-2006.3520959521,-2019.5109596821,-2031.36585971,-1864.5909102531 -gdb_106065,CCC12C3CC1(O)CC23,2.3826,1.58093,1.33172,0.8352,82.27,-0.2292,0.0737,0.3029,1096.3092,0.182119,-387.047636,-387.038831,-387.037886,-387.080912,34.207,-2011.5459879451,-2024.6853988961,-2036.539671415,-1869.8011174801 -gdb_106066,CCC12C3CC1(O)CN23,2.43222,1.61291,1.33978,1.927,78.44,-0.2225,0.066,0.2886,1070.6236,0.170373,-403.087798,-403.079071,-403.078127,-403.121143,33.397,-1888.1438330591,-1900.4430094591,-1911.704913482,-1752.8196346821 -gdb_106067,COC12C3CC1(C)CC23,2.64216,1.47947,1.2864,0.8813,82.76,-0.2106,0.0927,0.3033,1120.3505,0.181806,-387.029674,-387.020916,-387.019972,-387.062971,33.781,-2000.2746712871,-2013.443575161,-2025.298475189,-1858.542978511 -gdb_106068,COC12C3CC1(C)OC23,2.49077,1.61267,1.35186,1.0854,75.3,-0.2239,0.0793,0.3032,1053.4165,0.157469,-422.94983,-422.941255,-422.940311,-422.982933,32.53,-1813.8386098421,-1825.344614866,-1836.013522884,-1685.1001184201 -gdb_106069,COC12C3CC1(O)CC23,2.43187,1.65568,1.38879,1.5249,75.32,-0.2247,0.0694,0.2941,1032.3326,0.158081,-422.956387,-422.947804,-422.946859,-422.989477,32.729,-1817.9531863551,-1829.4541713071,-1840.122451816,-1689.2065373161 -gdb_106070,OCC12C3CC1(O)CC23,2.42134,1.63939,1.36651,2.3353,74.89,-0.2392,0.0608,0.2999,1029.8996,0.159134,-422.969105,-422.960686,-422.959741,-423.002149,32.575,-1825.9338458171,-1837.537742245,-1848.206022754,-1697.158331364 -gdb_106071,OCC12C3CC1(O)CN23,2.46014,1.68264,1.37415,3.4079,71.19,-0.2294,0.0524,0.2818,1004.693,0.147302,-439.007627,-438.999294,-438.99835,-439.040573,31.817,-1701.5025761711,-1712.2712581201,-1722.347170133,-1579.0429398031 -gdb_106072,CCC12C3CC1=CCC23,2.5876,1.57476,1.35127,0.8189,89.28,-0.2055,-0.0283,0.1772,1086.4837,0.182835,-349.861842,-349.853738,-349.852794,-349.894374,32.317,-2031.6344335621,-2045.2143558311,-2057.069255859,-1889.6787200731 -gdb_106073,CCC12C3CC1=CCN23,2.7063,1.60144,1.39269,0.7314,85.13,-0.2074,-0.0424,0.1649,1049.5072,0.170917,-365.894462,-365.886459,-365.885515,-365.926897,31.695,-1903.499605798,-1916.2537262231,-1927.515630246,-1767.8603979031 -gdb_106074,CCC12C3CC=C1CN23,3.12331,1.4647,1.28845,0.7242,86.07,-0.2065,-0.0337,0.1729,1083.9123,0.171059,-365.898731,-365.890725,-365.889781,-365.931074,31.718,-1906.1784417191,-1918.9306796171,-1930.19258364,-1770.4815029961 -gdb_106075,CCC12C3CN=C1OC23,3.00897,1.48451,1.33904,3.8736,76.53,-0.2145,-0.0546,0.16,1042.419,0.145944,-401.814318,-401.80629,-401.805346,-401.847072,30.814,-1716.8752916531,-1727.8359913561,-1737.911903369,-1594.5511972291 -gdb_106076,CNC12C3CN=C1OC23,3.06933,1.52968,1.35653,4.4225,73.95,-0.2044,-0.0553,0.1491,1008.4644,0.134461,-417.848421,-417.840495,-417.839551,-417.880897,30.435,-1589.671059736,-1599.806585104,-1609.289501112,-1473.549891777 -gdb_106077,COC12C3CC1=CCC23,2.66121,1.67068,1.41862,1.136,82.33,-0.2085,-0.035,0.1735,1014.8303,0.158807,-385.771876,-385.764,-385.763056,-385.804193,30.854,-1838.8467260191,-1850.7919873431,-1861.460895361,-1709.871036195 -gdb_106078,COC12C3CN=C1NC23,3.03942,1.57363,1.38146,3.347,74.3,-0.2172,-0.0585,0.1587,990.6832,0.13497,-417.844922,-417.837229,-417.836285,-417.877046,29.686,-1587.475405745,-1597.7571407101,-1607.240056718,-1471.133354618 -gdb_106079,COC12C3CN=C1OC23,3.05864,1.58467,1.40294,3.0619,70.19,-0.2152,-0.0613,0.1538,970.6931,0.121929,-437.723656,-437.715914,-437.71497,-437.75587,29.42,-1523.6508378461,-1533.0132721261,-1541.903192129,-1414.102826662 -gdb_106080,OCC12C3CC1=CCC23,2.62335,1.58418,1.36308,1.6257,82.15,-0.2132,-0.0367,0.1765,1034.7611,0.159626,-385.782619,-385.774784,-385.77384,-385.814995,30.93,-1845.5880552061,-1857.5590443991,-1868.227952417,-1716.649388413 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-gdb_106137,CC12CC3CN1C23CO,2.50895,1.54907,1.23781,1.7542,78.9,-0.2351,0.0758,0.311,1102.5027,0.171183,-403.085984,-403.077461,-403.076517,-403.11913,32.836,-1887.005531733,-1899.4327199691,-1910.694623992,-1751.556459065 -gdb_106138,CC12CC3OC1C23CO,2.43322,1.51166,1.19058,2.0471,75.22,-0.2283,0.0712,0.2995,1114.7055,0.158462,-422.955274,-422.946765,-422.94582,-422.98839,32.438,-1817.254768838,-1828.8021894561,-1839.4704699651,-1688.524435033 -gdb_106139,CC12CN3CC1C23CO,2.51407,1.52987,1.22837,2.0974,78.88,-0.2258,0.0703,0.2961,1108.5917,0.171317,-403.072337,-403.063812,-403.062868,-403.10554,32.769,-1878.44191641,-1890.867849628,-1902.129753651,-1743.0286117551 -gdb_106140,CC12OC3CC1C23CO,2.48785,1.60433,1.26303,2.6056,75.61,-0.22,0.06,0.2801,1070.2063,0.158259,-422.957538,-422.948914,-422.94797,-422.990755,32.572,-1818.6754492141,-1830.1507062971,-1840.819614315,-1690.008493818 -gdb_106141,CCC12C3CC1CC23C,2.3545,1.50451,1.18945,0.4649,90.06,-0.2281,0.0901,0.3181,1199.3003,0.205999,-351.121352,-351.112364,-351.11142,-351.154775,35.154,-2194.136674238,-2208.9389840391,-2221.979876077,-2039.369109496 -gdb_106142,CCC12C3CC1CC23O,2.39002,1.5203,1.20367,0.9015,82.58,-0.2299,0.0804,0.3103,1149.2392,0.182445,-387.043605,-387.034937,-387.033993,-387.076757,33.96,-2009.0164991661,-2022.2418788501,-2034.096778878,-1867.1938175851 -gdb_106143,CCC12C3CC1OC23C,2.51269,1.47932,1.18641,1.845,82.44,-0.2203,0.0858,0.3061,1165.3553,0.181706,-387.038901,-387.030096,-387.029152,-387.072289,33.868,-2006.0646968301,-2019.2041077811,-2031.059007809,-1864.3901073731 -gdb_106144,CCC12C3CN1C2(C)C3,2.48144,1.52019,1.21884,1.5653,86.28,-0.2257,0.0886,0.3143,1163.3887,0.194182,-367.164594,-367.15569,-367.154746,-367.198017,34.435,-2072.6672470721,-2086.6330873761,-2099.080983409,-1924.2770562971 -gdb_106145,CCC12C3CN1CC23C,2.44514,1.52856,1.21776,1.6999,86.24,-0.2162,0.0884,0.3045,1163.8321,0.194359,-367.15147,-367.142577,-367.141633,-367.184876,34.346,-2064.4318189561,-2078.4045618591,-2090.852457892,-1916.030960528 -gdb_106146,CCC12C3CN1CC23O,2.48165,1.54178,1.23171,1.9478,78.93,-0.2154,0.0729,0.2883,1114.271,0.170893,-403.072913,-403.064402,-403.063458,-403.105906,33.08,-1878.8033615941,-1891.238079938,-1902.499983961,-1743.2582800491 -gdb_106147,CCC12C3OC1CC23C,2.4051,1.50731,1.18591,1.9997,82.42,-0.2199,0.0807,0.3006,1167.6699,0.181662,-387.034648,-387.025802,-387.024858,-387.068153,33.859,-2003.3959010531,-2016.5095841351,-2028.364484163,-1861.794730149 -gdb_106148,CCC12C3OC1CC23O,2.44472,1.52332,1.20053,0.8564,74.9,-0.2154,0.0704,0.2857,1116.8875,0.158205,-422.955843,-422.947373,-422.946428,-422.988951,32.596,-1817.6118214591,-1829.1837149281,-1839.8519954371,-1688.876467582 -gdb_106149,CNC12C3OC1CC23O,2.46033,1.58234,1.23293,0.9774,72.14,-0.2113,0.0692,0.2805,1077.2492,0.146788,-438.992282,-438.983904,-438.98296,-439.02513,32.187,-1691.873450566,-1702.61389461,-1712.689806623,-1569.352318316 -gdb_106150,COC12C3CC1CC23C,2.35227,1.6318,1.26116,0.9253,83.19,-0.2242,0.0926,0.3168,1119.9803,0.182032,-387.031856,-387.023095,-387.022151,-387.065037,33.663,-2001.6438959251,-2014.8109172721,-2026.6658173,-1859.839412105 -gdb_106151,COC12C3CC1CC23O,2.41702,1.63129,1.27354,1.9405,75.77,-0.2229,0.0778,0.3007,1072.8965,0.158429,-422.95138,-422.942971,-422.942027,-422.984205,32.464,-1814.811248792,-1826.42142031,-1837.090328328,-1685.8983098681 -gdb_106152,COC12C3CC1OC23C,2.51615,1.59657,1.25469,2.2787,75.79,-0.2278,0.0846,0.3124,1087.4214,0.157744,-422.949022,-422.940462,-422.939518,-422.982125,32.363,-1813.3315825701,-1824.8470002291,-1835.515908247,-1684.5930911481 -gdb_106153,COC12C3NC1CC23O,2.45217,1.63876,1.27551,1.6151,72.03,-0.2072,0.073,0.2802,1052.6429,0.147128,-438.988665,-438.980367,-438.979423,-439.02146,31.698,-1689.6037505131,-1700.3943952771,-1710.47030729,-1567.049360286 -gdb_106154,COC12C3OC1CC23C,2.40281,1.63335,1.25676,1.1197,75.71,-0.2211,0.0791,0.3002,1088.2919,0.157765,-422.945488,-422.936899,-422.935955,-422.978644,32.343,-1811.1139657641,-1822.611185662,-1833.28009368,-1682.408732319 -gdb_106155,COC12C3OC1CC23O,2.46878,1.6354,1.26981,0.4362,68.25,-0.2161,0.066,0.2821,1040.6042,0.134201,-458.864136,-458.855927,-458.854983,-458.896879,31.109,-1623.7316207471,-1633.689561068,-1643.172477076,-1507.8821641851 -gdb_106156,OCC12C3CC1CC23O,2.42459,1.53826,1.21408,0.5311,75.99,-0.2339,0.072,0.3059,1094.2586,0.158989,-422.96318,-422.95472,-422.953775,-422.996195,32.668,-1822.2158549921,-1833.7940235511,-1844.46230406,-1693.422142778 -gdb_106157,OCC12C3CN1CC23O,2.54767,1.5428,1.24083,2.6038,71.61,-0.2239,0.066,0.2899,1059.5188,0.147781,-438.993435,-438.985247,-438.984303,-439.026355,31.539,-1692.596968443,-1703.4566391971,-1713.53255121,-1570.121016841 -gdb_106158,OCC12C3OC1CC23O,2.47332,1.52751,1.2053,1.9959,67.75,-0.2236,0.0643,0.2879,1064.257,0.134936,-458.876163,-458.868006,-458.867061,-458.908956,31.199,-1631.2786714901,-1641.269242279,-1650.751530778,-1515.460590378 -gdb_106159,CCC12C3CC1CC2C3,2.61683,1.43803,1.41394,0.3551,88.49,-0.2494,0.0799,0.3293,1118.1723,0.207418,-351.126806,-351.118579,-351.117635,-351.159369,33.199,-2197.559108324,-2212.8389524741,-2225.879844512,-2042.2518858421 -gdb_106160,CCC12C3CC1OC2C3,2.72646,1.4519,1.42527,1.8961,81.4,-0.2335,0.0782,0.3116,1078.2658,0.183473,-387.050153,-387.042188,-387.041243,-387.08254,31.654,-2013.1254280981,-2026.7919466091,-2038.646219128,-1870.8227021321 -gdb_106161,CCC12C3CN1CC2O3,2.83826,1.48657,1.46855,1.0134,77.73,-0.2104,0.0624,0.2728,1037.3465,0.171785,-403.082368,-403.074575,-403.073631,-403.114596,30.787,-1884.736459189,-1897.621728995,-1908.883633018,-1748.7113332591 -gdb_106162,COC12C3CC1CC2C3,2.65122,1.52636,1.50328,0.9883,81.54,-0.2261,0.0815,0.3076,1044.6609,0.183699,-387.041649,-387.033729,-387.032785,-387.073816,31.619,-2007.7890915621,-2021.4838479781,-2033.338748006,-1865.348313616 -gdb_106163,COC12C3CC1OC2C3,2.76722,1.54101,1.51493,1.0367,74.6,-0.2391,0.0706,0.3097,1004.6756,0.159679,-422.964224,-422.956548,-422.955604,-422.996288,30.086,-1822.8709743881,-1834.9411100031,-1845.610018021,-1693.480501115 -gdb_106164,OCC12C3CC1CC2C3,2.66217,1.46093,1.43647,1.4906,81.86,-0.2473,0.0707,0.3181,1061.7855,0.184018,-387.046928,-387.038907,-387.037962,-387.079349,31.897,-2011.101711573,-2024.73308958,-2036.587362099,-1868.8203209131 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-gdb_106185,OCC12C3CCC1CN23,3.15391,1.35687,1.32441,1.8819,77.26,-0.2276,0.0767,0.3043,1074.2294,0.173441,-403.111868,-403.10412,-403.103176,-403.144194,30.785,-1903.2479746891,-1916.1614824001,-1927.423386423,-1767.2843446411 -gdb_106186,OCC12C3CCC1OC23,3.04325,1.34849,1.31123,1.6502,73.89,-0.2267,0.0777,0.3044,1070.665,0.160691,-422.988794,-422.981057,-422.980113,-423.021118,30.337,-1838.2888705181,-1850.3207280841,-1860.989636102,-1709.0615495851 -gdb_106187,OCC12C3COC1CN23,3.258,1.37359,1.34104,1.256,70.25,-0.2378,0.0694,0.3072,1029.5095,0.149275,-439.0289,-439.021369,-439.020424,-439.061153,29.293,-1714.8515751281,-1726.1235192951,-1736.198803799,-1591.9570750231 -gdb_106188,OCC12C3NC1COC23,2.78686,1.53639,1.37401,1.9826,70.8,-0.2075,0.0633,0.2707,1007.9535,0.149308,-439.024452,-439.016805,-439.015861,-439.056843,29.459,-1712.060415096,-1723.259568219,-1733.335480232,-1589.252511233 -gdb_106189,OCC12C3OC1COC23,2.81005,1.5232,1.36459,1.4297,66.68,-0.2212,0.0606,0.2817,995.9871,0.136492,-458.899465,-458.891979,-458.891035,-458.93175,28.749,-1645.9008862081,-1656.312515536,-1665.795431544,-1529.764030524 -gdb_106190,CCC12C3C4CC1N2C34,3.74823,1.42255,1.29494,1.6694,80.87,-0.2182,0.0857,0.3038,1065.4823,0.172716,-365.965632,-365.958227,-365.957283,-365.9974,30.122,-1948.1594213281,-1961.2887921351,-1972.550696158,-1812.1016649301 -gdb_106191,CCC12C3C4CN1C2C34,3.70924,1.41558,1.31328,1.4358,81.06,-0.2198,0.0822,0.302,1063.005,0.172553,-365.964064,-365.956614,-365.95567,-365.995949,30.184,-1947.1754872161,-1960.2766201181,-1971.538524141,-1811.1911493711 -gdb_106192,CCC12C3CC4C(C13)N24,3.18953,1.47317,1.43806,1.5736,80.96,-0.2193,0.0793,0.2985,1035.2995,0.172641,-365.966405,-365.958946,-365.958002,-365.998338,30.14,-1948.6444857851,-1961.7399711061,-1973.001875129,-1812.6902683721 -gdb_106193,CCC12C3CC4C(C14)C23,3.20488,1.40763,1.36567,0.139,84.62,-0.2125,0.0883,0.3008,1080.9799,0.184243,-349.920669,-349.913078,-349.912134,-349.952694,31.061,-2068.548905505,-2082.4507398911,-2094.305639919,-1926.2750449531 -gdb_106194,CCC12C3CC4C1N4C23,3.30576,1.41167,1.36211,1.9026,80.69,-0.2182,0.076,0.2942,1062.2706,0.17261,-365.963291,-365.955806,-365.954862,-365.995321,30.115,-1946.6904227591,-1959.7695928461,-1971.031496869,-1810.7970737191 -gdb_106195,CCC12C3CN4C(C13)C24,3.32378,1.40823,1.38025,1.7235,80.75,-0.2192,0.076,0.2952,1056.6712,0.172654,-365.961259,-365.953815,-365.952871,-365.993196,30.082,-1945.415324471,-1958.5202224271,-1969.78212645,-1809.4636170941 -gdb_106196,CCC12C3OC4C(C14)C23,3.33707,1.42938,1.39086,1.3996,76.69,-0.2253,0.0841,0.3094,1034.5581,0.160179,-385.836935,-385.829623,-385.828678,-385.868833,29.481,-1879.67183405,-1891.9710104501,-1902.639290959,-1750.433217955 -gdb_106197,COC12C3CC4C(C14)C23,3.33892,1.49729,1.43113,1.1016,77.58,-0.218,0.0909,0.309,1004.8677,0.160221,-385.831437,-385.824127,-385.823183,-385.863152,29.541,-1876.221789568,-1888.5222209861,-1899.191129004,-1746.8683393261 -gdb_106198,COC12C3CC4C1N4C23,3.44924,1.5029,1.42704,2.5965,73.76,-0.2203,0.0758,0.2961,986.1323,0.148635,-401.873135,-401.865949,-401.865005,-401.904802,28.559,-1753.7834885061,-1765.2725507871,-1775.3484628,-1630.7772917991 -gdb_106199,COC12C3CN4C(C13)C24,3.47053,1.49552,1.44606,1.3047,73.72,-0.224,0.0759,0.2999,981.363,0.148538,-401.87085,-401.863641,-401.862697,-401.902576,28.609,-1752.3496304411,-1763.824260015,-1773.900172028,-1629.380456765 -gdb_106200,COC12C3OC4C(C14)C23,3.48391,1.52186,1.45469,0.8067,69.7,-0.2191,0.0865,0.3056,959.676,0.136112,-421.746574,-421.739527,-421.738582,-421.77818,27.994,-1686.6362604521,-1697.32399374,-1706.806282239,-1570.3293498291 -gdb_106201,OCC12C3C4CC1N2C34,3.8501,1.45947,1.3359,2.6834,73.51,-0.2293,0.0718,0.3011,994.7089,0.149832,-401.888899,-401.881995,-401.881051,-401.920116,28.282,-1763.675540382,-1775.3415602011,-1785.417472214,-1640.3869646251 -gdb_106202,OCC12C3C4CN1C2C34,3.76693,1.45939,1.34273,2.9168,73.79,-0.2307,0.0721,0.3028,994.6019,0.149731,-401.887094,-401.880175,-401.879231,-401.918351,28.327,-1762.5428866371,-1774.199493821,-1784.275405834,-1639.27941124 -gdb_106203,OCC12C3CC4C(C13)N24,3.23305,1.48259,1.47253,2.3094,73.69,-0.2293,0.0648,0.2941,978.8637,0.1496,-401.887582,-401.880476,-401.879532,-401.919345,28.531,-1762.8491110291,-1774.3883740301,-1784.464286043,-1639.9031551861 -gdb_106204,OCC12C3CC4C(C14)C23,3.29335,1.40286,1.35291,1.5854,77.36,-0.2207,0.0648,0.2855,1035.0178,0.160881,-385.840935,-385.83355,-385.832605,-385.87292,29.77,-1882.1818700501,-1894.4352382931,-1905.103518802,-1752.9978472381 -gdb_106205,OCC12C3CC4C1N4C23,3.40304,1.40477,1.34642,0.8589,73.52,-0.2256,0.0543,0.2799,1017.3335,0.149302,-401.882972,-401.875716,-401.874772,-401.914899,28.787,-1759.9562945391,-1771.40143119,-1781.477343203,-1637.1132501721 -gdb_106206,OCC12C3CN4C(C13)C24,3.85821,1.3992,1.29991,2.2611,74.06,-0.2192,0.0677,0.287,1015.788,0.149132,-401.880527,-401.873268,-401.872324,-401.912339,28.805,-1758.422035034,-1769.8652891581,-1779.941201171,-1635.5068271321 -gdb_106207,OCC12C3OC4C(C14)C23,3.43866,1.42698,1.37433,2.2012,69.43,-0.2336,0.0588,0.2924,988.997,0.136807,-421.756418,-421.74929,-421.748346,-421.788334,28.187,-1692.8134590481,-1703.450364107,-1712.9332801151,-1576.701076215 -gdb_106208,CCC12C=CC3C1CC23,2.75728,1.6806,1.27013,0.1589,86.45,-0.2168,0.0089,0.2257,1074.4104,0.183641,-349.903749,-349.896052,-349.895108,-349.935718,31.706,-2057.931453225,-2071.7667716571,-2083.621671685,-1915.6224521691 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-gdb_106213,COC12C=CC3C1OC23,2.87367,1.82768,1.33952,2.447,71.85,-0.2266,-0.0101,0.2165,966.6846,0.134954,-421.72822,-421.720841,-421.719897,-421.760028,29.114,-1675.1189602661,-1685.598360566,-1695.081276574,-1558.938806461 -gdb_106214,OCC12C=CC3C1CC23,2.80806,1.71011,1.2809,1.3789,79.66,-0.2163,0.0112,0.2275,1021.1395,0.160192,-385.823692,-385.81621,-385.815266,-385.855581,30.386,-1871.361732363,-1883.5542322331,-1894.223140251,-1742.117468687 -gdb_106215,OCC12C=CC3C1CN23,2.84818,1.79703,1.35821,2.3596,75.47,-0.2233,-0.0105,0.2128,969.3993,0.149136,-401.855885,-401.848735,-401.847791,-401.887387,29.228,-1742.9589582561,-1754.4706108611,-1764.546522874,-1619.8492225641 -gdb_106216,OCC12C=CC3C1OC23,2.84909,1.70359,1.26786,1.4276,71.44,-0.2345,-0.0092,0.2254,992.0387,0.13566,-421.736399,-421.729032,-421.728088,-421.768189,29.367,-1680.2513563771,-1690.7382867851,-1700.221202793,-1564.0599074101 -gdb_106217,CCC12C=CC3CC1C23,3.33505,1.39921,1.22356,0.3821,86.56,-0.2164,0.0206,0.237,1121.0434,0.183962,-349.932195,-349.924427,-349.923483,-349.964186,31.844,-2075.781574239,-2089.5723395321,-2101.42723956,-1933.486378381 -gdb_106218,CCC12C=CC3CC1N23,3.41983,1.47801,1.25698,1.54,82.62,-0.2107,0.0052,0.2159,1077.2242,0.172566,-365.979085,-365.971444,-365.9705,-366.011003,30.892,-1956.6012999051,-1969.5825785881,-1980.844482611,-1820.6376698571 -gdb_106219,CCC12C=CC3OC1C23,3.44775,1.41102,1.24251,1.6358,79.21,-0.2205,0.002,0.2225,1077.0124,0.159543,-385.846935,-385.839324,-385.83838,-385.878958,30.6,-1885.94692405,-1898.0584752591,-1908.727383277,-1756.7867465801 -gdb_106220,COC12C=CC3CC1C23,3.43717,1.4961,1.28584,1.0619,79.5,-0.2196,0.0159,0.2355,1042.5966,0.159897,-385.843833,-385.836301,-385.835356,-385.875621,30.337,-1884.0003911321,-1896.161515552,-1906.829796061,-1754.6927490471 -gdb_106221,COC12C=CC3OC1C23,3.55512,1.50746,1.30565,0.8665,72.21,-0.2161,-0.0032,0.2129,999.63,0.135475,-421.757414,-421.750056,-421.749112,-421.789114,29.119,-1693.4384580121,-1703.9310360011,-1713.413952009,-1577.190533235 -gdb_106222,OCC12C=CC3CC1C23,3.40656,1.41644,1.23588,1.4377,79.8,-0.218,0.0214,0.2394,1064.4362,0.160564,-385.852553,-385.845003,-385.844059,-385.884491,30.477,-1889.4722696121,-1901.62209887,-1912.291006888,-1760.2587538771 -gdb_106223,OCC12C=CC3CC1N23,3.45631,1.50529,1.28138,2.4117,75.05,-0.2204,0.0003,0.2206,1016.1576,0.149544,-401.901764,-401.894486,-401.893542,-401.933513,29.25,-1771.7484436671,-1783.1797751201,-1793.255687133,-1648.793702698 -gdb_106224,OCC12C=CC3CN1C23,3.4252,1.4746,1.28411,2.4597,75.67,-0.2324,0,0.2324,1020.7408,0.14933,-401.89502,-401.88774,-401.886796,-401.926818,29.334,-1767.5165229711,-1778.946599406,-1789.022511419,-1644.5925299431 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-gdb_106241,CC1C2C(=O)NC12CO,2.68838,1.27575,1.04081,4.3358,72.71,-0.2443,0.0078,0.2521,1188.24,0.14677,-439.074835,-439.065878,-439.064934,-439.108543,33.278,-1743.6762010431,-1754.053317376,-1764.129229389,-1621.694726533 -gdb_106242,CC1C2C(=O)OC12CO,2.60434,1.3281,1.05728,4.2562,68.86,-0.273,0.0001,0.2732,1162.3693,0.134407,-458.95751,-458.948718,-458.947774,-458.991229,32.181,-1682.3246461131,-1691.916748687,-1701.399664695,-1567.087638335 -gdb_106243,CC1N2C(=O)CC12CO,2.41812,1.46554,1.09388,3.638,72.24,-0.2474,-0.0118,0.2356,1143.3754,0.14647,-439.067227,-439.058423,-439.057479,-439.100718,32.937,-1738.902112571,-1749.375237781,-1759.451149794,-1616.784468608 -gdb_106244,CCC12CC(=O)C1C2C,2.49824,1.24332,1.01663,3.5699,84.1,-0.2353,-0.0053,0.23,1281.9827,0.181039,-387.095038,-387.085611,-387.084667,-387.129307,35.43,-2041.291169563,-2054.040269916,-2065.895169944,-1900.169415535 -gdb_106245,CCC12CC(=O)C1C2O,2.60632,1.25117,1.0394,3.2547,77.08,-0.2366,-0.0056,0.231,1226.3307,0.157568,-423.02011,-423.011013,-423.010069,-423.05403,34.115,-1857.9399423621,-1869.1183876881,-1879.787295706,-1729.7141257931 -gdb_106246,CCC12CC(=O)C1N2C,2.72425,1.24448,1.04657,2.7631,80.78,-0.2273,-0.0175,0.2098,1238.2056,0.169046,-403.125814,-403.116499,-403.115555,-403.160021,34.628,-1911.9992152031,-1923.929416311,-1935.191320334,-1777.215929584 -gdb_106247,CCC12CC(=O)N1C2C,2.70367,1.25536,1.04129,4.2515,79.73,-0.2398,-0.0054,0.2344,1242.8663,0.169361,-403.144884,-403.135594,-403.13465,-403.179005,34.64,-1923.9658118331,-1935.9117006661,-1947.173604689,-1789.1285604401 -gdb_106248,CCC12NC(=O)C1C2C,2.56792,1.27687,1.0511,4.0184,80.06,-0.2407,0.0117,0.2524,1240.4336,0.170128,-403.156123,-403.146912,-403.145967,-403.190062,34.596,-1931.018385484,-1943.013847528,-1954.275124042,-1796.066927453 -gdb_106249,CCC12NC(=O)C1C2O,2.69793,1.28488,1.07667,3.622,73.01,-0.2453,0.0078,0.2531,1184.1224,0.146653,-439.079877,-439.070993,-439.070048,-439.113517,33.221,-1746.8401014211,-1757.263025911,-1767.338310415,-1624.815956299 -gdb_106250,CCC12OC(=N)C1C2C,2.4571,1.3486,1.08499,3.0513,81.62,-0.2539,0.023,0.2769,1223.6338,0.169747,-403.136137,-403.126897,-403.125953,-403.170171,34.54,-1918.4769906101,-1930.454254893,-1941.716158916,-1783.585145934 -gdb_106251,CCC12OC(=N)C1C2O,2.51712,1.36122,1.10357,3.015,74.41,-0.2504,0.0146,0.265,1171.6152,0.146345,-439.058297,-439.049512,-439.048568,-439.091845,33.084,-1733.298457201,-1743.783505082,-1753.859417095,-1611.216581251 -gdb_106252,CCC12OC(=O)C1C2C,2.45667,1.35471,1.0861,4.3835,76.26,-0.2691,0.0052,0.2742,1202.6487,0.157781,-423.040052,-423.031018,-423.030074,-423.073913,33.486,-1870.4537268401,-1881.671705233,-1892.340613251,-1742.19088724 -gdb_106253,CCC12OC(=O)C1C2O,2.52567,1.36602,1.10569,3.9992,69.15,-0.2654,-0.004,0.2614,1150.0767,0.134346,-458.962482,-458.953887,-458.952943,-458.995911,32.022,-1685.4446208611,-1695.1603427081,-1704.6432587161,-1570.0256354731 -gdb_106254,CN1C2C(=O)CC12CO,2.79419,1.24184,1.04366,2.1395,73.44,-0.2338,-0.0238,0.21,1186.5705,0.145881,-439.045784,-439.036761,-439.035817,-439.079913,33.168,-1725.4464370841,-1735.782137823,-1745.858049836,-1603.729143863 -gdb_106255,COC12CC(=O)C1C2C,2.60999,1.30555,1.05684,3.776,77.06,-0.2397,-0.0104,0.2293,1204.0966,0.156896,-423.00611,-422.996895,-422.995951,-423.040228,33.947,-1849.154816362,-1860.2592156261,-1870.928123644,-1721.053246575 -gdb_106256,COC12CC(=O)C1C2O,2.73192,1.31237,1.08106,3.1757,70.08,-0.2419,-0.0111,0.2308,1149.2892,0.133346,-458.930799,-458.921889,-458.920945,-458.964648,32.657,-1665.5632532141,-1675.081309726,-1684.564225734,-1550.4078216061 -gdb_106257,OCC12CC(=O)C1C2O,2.6282,1.2554,1.03883,3.3345,69.8,-0.2429,-0.0131,0.2298,1173.9822,0.134315,-458.939911,-458.931127,-458.930183,-458.973577,32.686,-1671.2811152221,-1680.8782378681,-1690.3611538761,-1556.010849467 -gdb_106258,OCC12NC(=O)C1C2O,2.85505,1.27522,1.06046,3.629,65.54,-0.2486,0.0041,0.2527,1134.465,0.123296,-474.998631,-474.990003,-474.989059,-475.032043,31.917,-1559.524272358,-1568.330106155,-1577.220026158,-1450.471993284 -gdb_106259,OCC12OC(=N)C1C2O,2.69603,1.32551,1.07031,2.6491,67.02,-0.2543,0.0091,0.2634,1133.7354,0.122895,-474.975781,-474.967221,-474.966277,-475.009247,31.8,-1545.185691708,-1554.034196117,-1562.92411612,-1436.16729812 -gdb_106260,OCC12OC(=O)C1C2O,2.7382,1.32696,1.06895,4.1782,61.94,-0.2762,-0.0025,0.2737,1113.6761,0.110715,-494.877366,-494.868877,-494.867932,-494.910839,30.898,-1495.7003319681,-1503.704836772,-1512.001133261,-1393.4238950761 -gdb_106261,CC12CC(CO)(C1)C2=O,3.02831,1.26091,1.0821,2.9611,76.39,-0.2395,0.0087,0.2482,1185.8848,0.15818,-422.998914,-422.989861,-422.988917,-423.03279,33.661,-1844.6392615981,-1855.8453173201,-1866.5142253381,-1716.385834633 -gdb_106262,CC12CC(CO)(N1)C2=O,3.05415,1.27491,1.08033,2.9044,73.14,-0.2478,-0.0034,0.2444,1167.4825,0.146172,-439.028616,-439.019589,-439.018645,-439.062529,33.23,-1714.6733625721,-1725.0065532751,-1735.082465288,-1592.820527407 -gdb_106263,CC12CC(CO)(O1)C2=O,3.04424,1.28082,1.07904,2.0369,69.69,-0.2523,-0.0102,0.2422,1155.0774,0.133056,-458.909665,-458.900574,-458.89963,-458.943867,32.929,-1652.3014780081,-1661.7059553911,-1671.1888713991,-1537.3675570771 -gdb_106264,CCC12CC(C)(C1)C2=O,2.94261,1.23644,1.07193,2.8152,83.67,-0.2294,0.0178,0.2472,1249.3957,0.181281,-387.078531,-387.069114,-387.06817,-387.112666,35.237,-2030.9328785001,-2043.6882539431,-2055.543153971,-1889.7270382661 -gdb_106265,CCC12CC(C)(N1)C2=O,2.86758,1.27155,1.10053,3.3086,80.52,-0.2386,0.0051,0.2437,1217.6068,0.169331,-403.109767,-403.100415,-403.099471,-403.143829,34.75,-1901.92957828,-1913.8365615551,-1925.098465578,-1767.0553038561 -gdb_106266,CCC12CC(C)(O1)C2=O,2.82626,1.31313,1.12593,2.5665,76.98,-0.2436,-0.0021,0.2415,1186.0058,0.156272,-422.992465,-422.98308,-422.982136,-423.026632,34.416,-1840.5924560571,-1851.5901787911,-1862.2590868091,-1712.5216342111 -gdb_106267,CCC12CC(O)(C1)C2=O,2.96516,1.25325,1.08195,1.7163,75.89,-0.237,0.0083,0.2453,1191.2722,0.157531,-423.002846,-422.993556,-422.992612,-423.037118,34.143,-1847.106626986,-1858.1639630751,-1868.8328710931,-1719.1016935851 -gdb_106268,COC12CC(C)(C1)C2=O,3.01719,1.30585,1.10963,2.3109,76.63,-0.2235,0.0106,0.2341,1173.854,0.157365,-422.992653,-422.983446,-422.982502,-423.0267,33.706,-1840.7104277491,-1851.8198470851,-1862.488755103,-1712.5643048231 -gdb_106269,COC12CC(O)(C1)C2=O,3.0369,1.32236,1.12127,1.1742,68.88,-0.2296,0.0013,0.2309,1117.2375,0.133543,-458.914072,-458.90501,-458.904066,-458.948176,32.648,-1655.0669101711,-1664.489585315,-1673.972501323,-1540.0714933581 -gdb_106270,OCC12CC(O)(C1)C2=O,3.03333,1.27385,1.09161,2.0401,68.77,-0.2432,0.0002,0.2434,1130.5116,0.134382,-458.923024,-458.914093,-458.913149,-458.957066,32.598,-1660.6843707391,-1670.189249562,-1679.67216557,-1545.650048368 -gdb_106271,CC12CC(CO)(C1)C2O,2.72902,1.219,1.00581,1.9686,79.17,-0.2446,0.0645,0.3091,1262.6902,0.181052,-424.176002,-424.166408,-424.165464,-424.210081,36.448,-1955.4209554761,-1968.0646343171,-1979.919534345,-1813.9239510661 -gdb_106272,CC12CC(CO)(O1)C2O,2.74365,1.3256,1.09285,1.7997,72.06,-0.2522,0.0684,0.3207,1168.8483,0.157299,-460.10176,-460.092733,-460.091789,-460.135212,34.543,-1772.5001994491,-1783.7219428961,-1794.3908509141,-1643.7246849961 -gdb_106273,CC1C2(C)CC1(CO)C2,2.64574,1.2333,1.00155,1.309,87.1,-0.2614,0.0765,0.3379,1306.4867,0.204485,-388.247574,-388.237698,-388.236754,-388.281889,37.639,-2136.6662624731,-2150.9107167731,-2163.951608811,-1982.2024120871 -gdb_106274,CC1C2(C)CC1(CO)O2,2.56151,1.32101,1.03608,2.4691,79.34,-0.2377,0.0785,0.3162,1245.2592,0.180334,-424.169913,-424.160339,-424.159395,-424.203899,36.386,-1951.6000531751,-1964.2562821961,-1976.1111822241,-1810.0446904281 -gdb_106275,CC1C2(O)CC1(CO)C2,2.69932,1.24384,1.01203,1.4442,79.48,-0.2514,0.0734,0.3248,1248.4889,0.181119,-424.17471,-424.16515,-424.164206,-424.208728,36.393,-1954.6102138481,-1967.275227995,-1979.130128023,-1813.074931389 -gdb_106276,CCC12CC(C)(C1)C2C,2.6045,1.22357,0.99582,0.1295,93.95,-0.2742,0.0894,0.3635,1364.7506,0.227885,-352.32849,-352.318384,-352.31744,-352.363023,38.942,-2323.775013566,-2339.6528737931,-2353.879757841,-2156.3330220421 -gdb_106277,CCC12CC(C)(C1)C2O,2.6934,1.22092,1.00589,1.4056,86.45,-0.2433,0.0728,0.3161,1316.8248,0.204396,-388.25638,-388.246548,-388.245603,-388.290642,37.742,-2142.192106727,-2156.4641714231,-2169.504435952,-1987.6949983641 -gdb_106278,CCC12CC(C)(O1)C2C,2.6219,1.30686,1.05969,1.5659,86.69,-0.2274,0.0916,0.3189,1283.3822,0.203358,-388.25145,-388.24153,-388.240586,-388.285694,37.937,-2139.098487357,-2153.3153312611,-2166.356223299,-1984.5900838321 -gdb_106279,CCC12CC(C)(O1)C2O,2.72675,1.30621,1.07775,1.6127,79.39,-0.2442,0.085,0.3292,1231.6136,0.18037,-424.18168,-424.172254,-424.17131,-424.215581,36.09,-1958.983951578,-1971.7330519311,-1983.587951959,-1817.3752505661 -gdb_106280,CCC12CC(O)(C1)C2C,2.65623,1.23361,1.00578,1.2589,86.3,-0.2528,0.0818,0.3345,1306.8761,0.204557,-388.255465,-388.245695,-388.24475,-388.289655,37.676,-2141.6179359921,-2155.9289062461,-2168.969170775,-1987.075646981 -gdb_106281,CCC12CC(O)(C1)C2O,2.77581,1.24136,1.02384,1.3323,78.91,-0.2565,0.0739,0.3304,1251.6709,0.18111,-424.184084,-424.174608,-424.173663,-424.217968,36.394,-1960.4924832141,-1973.210208117,-1985.064480636,-1818.873114549 -gdb_106282,COC12CC(C)(C1)C2C,2.67046,1.29677,1.04704,1.0127,87.01,-0.2438,0.0913,0.3351,1279.3288,0.20411,-388.246577,-388.236709,-388.235765,-388.280976,37.332,-2136.0406360001,-2150.2901103721,-2163.33100241,-1981.6294963701 -gdb_106283,COC12CC(C)(C1)C2O,2.8196,1.29446,1.06319,1.2918,79.59,-0.2486,0.0841,0.3327,1226.8683,0.180752,-424.174991,-424.165451,-424.164507,-424.209031,36.01,-1954.786543877,-1967.4641082041,-1979.319008232,-1813.2650666161 -gdb_106284,COC12CC(O)(C1)C2C,2.7212,1.30817,1.05749,2.1059,79.36,-0.2394,0.0758,0.3152,1222.8127,0.180697,-424.170354,-424.160823,-424.159879,-424.204397,36.105,-1951.876784644,-1964.559996552,-1976.41489658,-1810.35718991 -gdb_106285,COC12CC(O)(C1)C2O,2.80025,1.30823,1.06638,3.7039,71.88,-0.2448,0.0661,0.311,1176.9503,0.15688,-460.095166,-460.085816,-460.084871,-460.129094,35.045,-1768.3624051031,-1779.3814631431,-1790.0497436521,-1639.8855849341 -gdb_106286,OCC12CC(O)(C1)C2O,2.82147,1.25228,1.02953,0.4938,72.09,-0.2556,0.073,0.3286,1193.5749,0.15765,-460.103341,-460.094059,-460.093115,-460.137078,35.124,-1773.4922911781,-1784.55401983,-1795.222927848,-1644.89561679 -gdb_106287,CC12CC(CO)(C1)C=C2,3.71379,1.15453,1.07786,1.35,83.62,-0.2192,0.0203,0.2395,1220.5424,0.182064,-387.057178,-387.048426,-387.047482,-387.09018,34.664,-2017.5336788231,-2030.7063477511,-2042.561247779,-1875.616870892 -gdb_106288,CC12CC(CO)(O1)C=C2,3.49335,1.25767,1.17414,2.3248,75.45,-0.2365,0.0003,0.2367,1132.1983,0.157991,-422.982919,-422.974461,-422.973517,-423.015694,33.268,-1834.6022551431,-1846.1816787201,-1856.8505867381,-1705.6579407691 -gdb_106289,CCC12CC(C)(C1)C=C2,3.58793,1.1461,1.07419,0.1435,90.51,-0.2199,0.0177,0.2376,1277.9137,0.205457,-351.137032,-351.128059,-351.127115,-351.170131,36.008,-2203.976015358,-2218.7877377941,-2231.828629832,-2049.0051377001 -gdb_106290,CCC12CC(C)(O1)C=C2,3.4257,1.2424,1.15944,1.4783,82.85,-0.2288,0.0054,0.2342,1193.464,0.181043,-387.061409,-387.052578,-387.051634,-387.09447,34.852,-2020.1886694021,-2033.3117651191,-2045.166665147,-1878.3088845021 -gdb_106291,CCC12CC(O)(C1)C=C2,3.62637,1.1581,1.08606,1.3205,82.85,-0.226,0.012,0.2381,1218.7551,0.181872,-387.062413,-387.053717,-387.052773,-387.095271,34.859,-2020.818688438,-2034.0264978701,-2045.881397898,-1878.8115192111 -gdb_106292,COC12CC(C)(C1)C=C2,3.69654,1.21239,1.12506,1.0716,83.48,-0.2262,0.0133,0.2395,1194.6789,0.181636,-387.053268,-387.044584,-387.04364,-387.086083,34.392,-2015.0801186331,-2028.2954581731,-2040.150358201,-1873.045966519 -gdb_106293,COC12CC(O)(C1)C=C2,3.73839,1.22521,1.1378,1.1637,75.86,-0.2315,0.0075,0.239,1136.7941,0.157994,-422.977415,-422.969019,-422.968075,-423.009959,33.258,-1831.1484456071,-1842.7667747421,-1853.43568276,-1702.0591766541 -gdb_106294,OCC12CC(O)(C1)C=C2,3.75594,1.16686,1.0899,2.1232,76.01,-0.2251,0.0143,0.2394,1161.4472,0.158498,-422.982593,-422.974133,-422.973189,-423.015325,33.504,-1834.3976872091,-1845.9758557681,-1856.644763786,-1705.426389948 -gdb_106295,CC12CC(CO)(C1)CC2,3.44134,1.13289,1.04937,1.2797,85.84,-0.2606,0.0751,0.3357,1271.0964,0.206524,-388.28896,-388.279958,-388.279014,-388.322144,35.765,-2162.636349947,-2177.4292471131,-2190.470139151,-2007.462786882 -gdb_106296,CC12CC(CO)(C1)CO2,3.69687,1.14199,1.072,2.6727,78.78,-0.231,0.0678,0.2989,1219.8639,0.182282,-424.208337,-424.199541,-424.198597,-424.241422,34.423,-1975.711458991,-1988.8558900141,-2000.710790042,-1833.5907106351 -gdb_106297,CC12CC(CO)(C1)OC2,3.68786,1.16317,1.09138,2.5596,78.4,-0.2453,0.0778,0.3232,1206.9004,0.182809,-424.211081,-424.202508,-424.201564,-424.243825,34.059,-1977.433343687,-1990.7177092171,-2002.5726092451,-1835.0986147621 -gdb_106298,CC12CC(CO)(CC1)O2,3.23756,1.23779,1.14263,2.2776,78,-0.2467,0.0749,0.3216,1181.0563,0.182647,-424.218664,-424.209991,-424.209047,-424.251571,34.314,-1982.1917444341,-1995.4133590641,-2007.268259092,-1839.9592994761 -gdb_106299,CCC12CC(C)(C1)CC2,3.35005,1.12212,1.04095,0.0547,92.71,-0.2766,0.0835,0.3601,1332.0869,0.229936,-352.368253,-352.359034,-352.35809,-352.401616,37.069,-2348.726653933,-2365.1611146431,-2379.387998691,-2180.550476879 -gdb_106300,CCC12CC(C)(C1)CO2,3.58616,1.1506,1.08429,1.5167,85.78,-0.2328,0.0855,0.3183,1268.4298,0.205694,-388.289089,-388.280069,-388.279125,-388.322296,35.733,-2162.7172986081,-2177.4989006121,-2190.53979265,-2007.5581682501 -gdb_106301,CCC12CC(C)(C1)OC2,3.58808,1.12961,1.06386,1.6092,85.6,-0.2321,0.0797,0.3118,1280.8941,0.205686,-388.287961,-388.278942,-388.277998,-388.321235,35.739,-2162.0094684561,-2176.7916979691,-2189.832590007,-2006.8923812011 -gdb_106302,CCC12CC(C)(CC1)O2,3.20909,1.21565,1.12128,1.3992,85.41,-0.2373,0.0862,0.3235,1247.1381,0.205647,-388.296652,-388.287564,-388.28662,-388.329984,35.927,-2167.4631491751,-2182.2020805671,-2195.242972605,-2012.3824574421 -gdb_106303,CCC12CC(O)(C1)CC2,3.39082,1.13209,1.05141,1.3441,85.12,-0.2483,0.0779,0.3262,1273.6163,0.206463,-388.29406,-388.285128,-388.284184,-388.327163,35.888,-2165.8366458471,-2180.6734686431,-2193.714360681,-2010.612254553 -gdb_106304,CCC12CC(O)(C1)CO2,3.6154,1.16263,1.0961,1.1683,78.26,-0.2382,0.0631,0.3012,1209.8102,0.182124,-424.212827,-424.204099,-424.203155,-424.245767,34.568,-1978.5289744011,-1991.7160760361,-2003.570976064,-1836.3172372401 -gdb_106305,COC12CC(C)(C1)CC2,3.45131,1.18475,1.08782,1.0856,85.78,-0.2397,0.0838,0.3235,1249.111,0.20613,-388.284718,-388.27576,-388.274816,-388.317887,35.479,-2159.974456769,-2174.7949643311,-2187.835856369,-2004.791481069 -gdb_106306,COC12CC(C)(C1)OC2,3.69102,1.19317,1.11359,1.3194,78.71,-0.2376,0.0773,0.3149,1198.0534,0.181731,-424.202492,-424.193691,-424.192746,-424.235658,34.21,-1972.0436688861,-1985.184962364,-1997.039234883,-1829.973748759 -gdb_106307,COC12CC(O)(C1)CC2,3.49052,1.19608,1.0998,1.44,78.23,-0.2419,0.0756,0.3175,1191.3323,0.182556,-424.20965,-424.200959,-424.200015,-424.242611,34.326,-1976.5353783081,-1989.7456977761,-2001.600597804,-1834.3368188361 -gdb_106308,OCC12CC(O)(C1)CC2,3.48605,1.14348,1.06034,1.9578,78.32,-0.2498,0.0721,0.3219,1212.5062,0.183029,-424.214924,-424.206206,-424.205262,-424.247857,34.587,-1979.8448607741,-1993.0382374991,-2004.893137527,-1837.62873105 -gdb_106309,OCC12CC(O)(C1)CO2,3.71715,1.1754,1.10337,2.6232,71,-0.2509,0.0557,0.3066,1148.6967,0.159179,-460.134655,-460.126368,-460.125424,-460.167144,32.906,-1793.1421080041,-1804.8282081111,-1815.4971161291,-1663.7623023841 -gdb_106310,CC1C2C(C)CC12CO,2.65363,1.15581,0.9857,1.5626,86.18,-0.2442,0.0736,0.3178,1337.0202,0.205166,-388.26188,-388.252005,-388.251061,-388.296245,37.58,-2145.6434062271,-2159.8884880361,-2172.929380074,-1991.2109312911 -gdb_106311,CC1C2C(C)OC12CO,2.79714,1.21968,1.01496,1.1775,78.95,-0.2319,0.0684,0.3003,1268.4739,0.180869,-424.184443,-424.174787,-424.173843,-424.218696,36.188,-1960.7177589451,-1973.322532228,-1985.177432256,-1819.3299411011 -gdb_106312,CC1C2C(O)CC12CO,2.75891,1.16773,1.00369,0.8948,79.08,-0.2471,0.0676,0.3147,1270.5107,0.181642,-424.190035,-424.180435,-424.179491,-424.224189,36.285,-1964.2267892731,-1976.86670306,-1988.721603088,-1822.7768480381 -gdb_106313,CC1CC2(CO)C(O)C12,2.83874,1.15566,1.00787,0.9586,79.02,-0.2446,0.0545,0.2991,1279.9566,0.1815,-424.188603,-424.178971,-424.178027,-424.222766,36.371,-1963.3281963851,-1975.9480298841,-1987.802929912,-1821.883902731 -gdb_106314,CC1CC2(CO)C1N2C,2.30783,1.32999,1.05448,2.7863,82.96,-0.2427,0.0834,0.3261,1268.1424,0.193498,-404.303993,-404.294517,-404.293572,-404.337905,36.177,-2023.4655214001,-2037.0717990471,-2049.519067571,-1875.126158854 -gdb_106315,CC1N2C(C)CC12CO,2.65763,1.25548,1.07825,2.5788,82.37,-0.2285,0.0774,0.3059,1250.4039,0.193996,-404.304874,-404.295453,-404.294508,-404.338517,36.277,-2024.018356829,-2037.6591474711,-2050.106415995,-1875.5101943621 -gdb_106316,CC1OC2(CO)C(O)C12,3.00774,1.21999,1.04136,0.6796,71.38,-0.2339,0.0629,0.2968,1208.5444,0.157717,-460.110524,-460.101377,-460.100432,-460.14428,34.493,-1777.9996883251,-1789.1461306921,-1799.8144112011,-1649.4149366081 -gdb_106317,CCC12CC(C)C1C2C,2.61479,1.15643,0.99025,0.2448,93.45,-0.2377,0.084,0.3217,1388.8473,0.228361,-352.340527,-352.330366,-352.329421,-352.375119,38.978,-2331.3283393991,-2347.1716866311,-2361.39794317,-2163.923370906 -gdb_106318,CCC12CC(C)C1C2O,2.79232,1.15968,1.01625,1.6118,86.22,-0.2362,0.0698,0.306,1329.0176,0.20471,-388.268218,-388.258313,-388.257369,-388.302586,37.739,-2149.6205582691,-2163.8468148081,-2176.887706846,-1995.1899658601 -gdb_106319,CCC12CC(O)C1C2C,2.71785,1.16841,1.00803,1.4458,86.32,-0.2417,0.0738,0.3155,1322.521,0.204792,-388.268785,-388.258876,-388.257932,-388.303181,37.719,-2149.976355872,-2164.2001023751,-2177.240994413,-1995.5633337151 -gdb_106320,CCC12CC(O)C1C2O,2.9515,1.17451,1.04292,2.6231,78.58,-0.2315,0.0605,0.2921,1256.6286,0.181879,-424.198041,-424.188758,-424.187813,-424.23178,35.843,-1969.2506263271,-1982.0894604671,-1993.943732986,-1827.5402688571 -gdb_106321,CCC12CC(O)C1N2C,2.90228,1.18294,1.03655,2.169,83.05,-0.2257,0.0692,0.2949,1279.5107,0.192733,-404.303202,-404.293383,-404.292439,-404.337601,36.963,-2022.9691617811,-2036.3602038411,-2048.808099874,-1874.9353961181 -gdb_106322,CCC12OC(C)C1C2C,2.56118,1.24851,1.0668,1.3694,86.41,-0.2266,0.0815,0.3081,1300.7986,0.204212,-388.265662,-388.25576,-388.254815,-388.300026,37.527,-2148.0166452651,-2162.244784331,-2175.28504886,-1993.58354282 -gdb_106323,CCC12OC(C)C1C2O,2.74466,1.24886,1.09741,1.7331,78.78,-0.2285,0.0699,0.2984,1240.0553,0.181081,-424.192029,-424.18263,-424.181685,-424.225931,35.815,-1965.4780422191,-1978.2440853151,-1990.098357834,-1823.869968716 -gdb_106324,CN1C2C(O)CC12CO,2.98239,1.18325,1.03157,1.7861,75.7,-0.2334,0.0631,0.2964,1226.5308,0.169524,-440.224335,-440.214753,-440.213809,-440.258893,35.525,-1837.146176629,-1848.908205325,-1860.170109348,-1702.327122997 -gdb_106325,CN1CC2(CO)C(O)C12,2.86403,1.19738,1.0366,2.6551,76.14,-0.2022,0.0595,0.2617,1236.3677,0.169748,-440.219334,-440.209883,-440.208938,-440.253381,35.322,-1834.00800412,-1845.852236495,-1857.113513009,-1698.868293389 -gdb_106326,COC12CC(C)C1C2C,2.68881,1.2238,1.02784,0.9366,86.39,-0.2339,0.0838,0.3177,1306.9958,0.204236,-388.253801,-388.243832,-388.242888,-388.288294,37.512,-2140.5737610161,-2154.7598569791,-2167.800749017,-1986.221607232 -gdb_106327,COC12CC(C)C1C2O,2.86821,1.22823,1.05427,1.7797,79.2,-0.2308,0.0661,0.2969,1248.0508,0.180654,-424.180583,-424.170891,-424.169947,-424.21479,36.239,-1958.2955742051,-1970.8777571641,-1982.732657192,-1816.8788909471 -gdb_106328,COC12CC(O)C1C2C,2.79586,1.23908,1.04775,1.5176,79.27,-0.234,0.0717,0.3057,1240.6983,0.180702,-424.181572,-424.171864,-424.17092,-424.215889,36.228,-1958.9161806061,-1971.4883234211,-1983.3432234491,-1817.568523338 -gdb_106329,COC12CC(O)C1C2O,3.04169,1.24611,1.08221,2.3295,71.53,-0.223,0.0581,0.2811,1175.9752,0.157748,-460.110244,-460.101141,-460.100197,-460.143912,34.384,-1777.8239858051,-1788.9980385681,-1799.666946586,-1649.1840132961 -gdb_106330,COC12CN(C)C1C2C,2.73799,1.2568,1.04506,1.7295,83.57,-0.1967,0.0796,0.2763,1271.2568,0.192131,-404.283873,-404.273928,-404.272984,-404.318453,36.727,-2010.8400403201,-2024.152016246,-2036.599912279,-1862.919853786 -gdb_106331,COC12CN(C)C1C2O,2.91981,1.26612,1.07754,1.4564,76.37,-0.1976,0.0639,0.2615,1209.2589,0.168837,-440.209761,-440.200204,-440.199259,-440.243932,35.268,-1828.0008604631,-1839.7785768841,-1851.039853398,-1692.938960848 -gdb_106332,OCC12CC(O)C1C2O,2.99772,1.17629,1.04139,2.2822,71.38,-0.2406,0.0544,0.2951,1202.4132,0.158755,-460.119285,-460.110341,-460.109396,-460.152724,34.348,-1783.4972946741,-1794.7711213681,-1805.4394018771,-1654.713622604 -gdb_106333,CCC12CC(C1)(C2)C#C,4.81161,0.91282,0.88486,0.9522,91.57,-0.2544,0.0479,0.3023,1407.0249,0.181723,-349.885183,-349.876191,-349.875247,-349.918702,35.165,-2046.281121131,-2059.3038154081,-2071.158715436,-1904.9447590251 -gdb_106334,CCC12CC(C1)(C2)C#N,4.80321,0.91465,0.88664,4.654,85.57,-0.3051,0.0282,0.3332,1377.0096,0.171618,-365.992749,-365.984123,-365.983178,-366.026109,33.011,-1965.1755828811,-1977.5387651991,-1988.800041713,-1830.1168208111 -gdb_106335,CCC12CC(C1)(N2)C#N,4.73511,0.94764,0.91338,4.7524,82.15,-0.2581,0.0113,0.2694,1332.9692,0.159883,-382.025152,-382.016595,-382.015651,-382.058448,32.455,-1836.9045856641,-1848.4218858501,-1859.090793868,-1708.1830369851 -gdb_106336,CCC12CC(C1)(O2)C#C,4.61711,0.97919,0.93684,1.8246,84.18,-0.2367,0.0192,0.2559,1322.991,0.156802,-385.798698,-385.78978,-385.788835,-385.832209,34.28,-1855.6777724171,-1866.9691693631,-1877.637449872,-1727.4513283391 -gdb_106337,CCC12CC(C1)(O2)C#N,4.61752,0.98082,0.93854,4.9294,78.33,-0.26,-0.0025,0.2575,1294.8721,0.146513,-401.90256,-401.893991,-401.893047,-401.935906,32.228,-1772.2479408311,-1782.8691581651,-1792.945070178,-1650.2953317351 -gdb_106338,COC12CC(C1)(C2)C#C,5.12181,0.94674,0.92412,1.1528,84.53,-0.2469,0.0452,0.2921,1320.1863,0.157844,-385.802648,-385.793899,-385.792954,-385.836047,33.59,-1858.156432967,-1869.5538789341,-1880.222159443,-1729.8597078811 -gdb_106339,COC12CC(C1)(C2)C#N,5.11458,0.94865,0.92613,4.3,78.71,-0.2699,0.0252,0.295,1290.6776,0.147721,-401.909681,-401.901297,-401.900353,-401.942926,31.432,-1776.71643242,-1787.4537389191,-1797.529650932,-1654.700444915 -gdb_106340,OCC12CC(C1)(C2)C#C,4.97206,0.91682,0.88909,1.9632,84.62,-0.2537,0.0459,0.2996,1347.2161,0.158244,-385.804334,-385.795545,-385.794601,-385.837716,33.879,-1859.214413141,-1870.5867587481,-1881.255666766,-1730.9070204021 -gdb_106341,OCC12CC(C1)(C2)C#N,4.95743,0.92008,0.89203,5.5136,78.65,-0.2813,0.0263,0.3076,1315.9452,0.148132,-401.911787,-401.903368,-401.902424,-401.945007,31.716,-1778.0379663741,-1788.753310058,-1798.829222071,-1656.006291144 -gdb_106342,OCC12CC(C1)(N2)C#N,4.77783,0.96283,0.92548,3.5012,74.83,-0.2717,0.0024,0.2741,1263.9156,0.136818,-417.945332,-417.937184,-417.93624,-417.978222,30.839,-1650.4835844351,-1660.479802805,-1669.962718813,-1534.6222052021 -gdb_106343,OCC12CC(C1)(O2)C#C,4.66778,0.99337,0.94796,2.0133,76.79,-0.2477,0.0102,0.2578,1256.8242,0.133752,-421.719103,-421.710586,-421.709641,-421.752203,32.683,-1669.3979607131,-1679.1632557711,-1688.64554427,-1554.0285485361 -gdb_106344,OCC12CC(C1)(O2)C#N,4.68908,0.99122,0.94717,3.5923,71.01,-0.2706,-0.011,0.2596,1231.7581,0.123374,-437.822094,-437.813902,-437.812957,-437.855065,30.687,-1585.4215687881,-1594.501624018,-1603.390916512,-1476.3485819171 -gdb_106345,CCC12CC(C1)(C2)C=O,4.77361,0.89688,0.86839,3.0442,84.93,-0.2434,-0.0249,0.2185,1414.3846,0.181532,-387.060432,-387.05132,-387.050376,-387.094756,34.057,-2019.5755931091,-2032.5223587971,-2044.377258825,-1878.4883520761 -gdb_106346,CCC12CC(C1)(O2)C=O,4.70379,0.94673,0.91535,2.756,77.41,-0.2472,-0.0391,0.2082,1336.6604,0.156466,-422.974715,-422.965574,-422.96463,-423.009537,33.309,-1829.4541713071,-1840.6050062371,-1851.273914255,-1701.7943678561 -gdb_106347,COC12CC(C1)(C2)C=O,4.99126,0.93423,0.90777,3.4141,78.34,-0.2507,-0.0277,0.223,1325.4764,0.15784,-422.97825,-422.969452,-422.968508,-423.012272,32.387,-1831.6724156221,-1843.038486139,-1853.707394157,-1703.510604971 -gdb_106348,OCC12CC(C1)(C2)C=O,4.9183,0.90151,0.87279,3.4348,78.05,-0.2435,-0.0245,0.219,1352.0261,0.158152,-422.97978,-422.970899,-422.969955,-423.013884,32.734,-1832.6325043921,-1843.9464916621,-1854.61539968,-1704.522149479 -gdb_106349,OCC12CC(C1)(N2)C=O,4.85086,0.93569,0.90226,1.1281,74.02,-0.2552,-0.0418,0.2134,1301.7388,0.147012,-439.016252,-439.007659,-439.006715,-439.050016,31.805,-1706.9148412961,-1717.520370905,-1727.596282918,-1584.9685072901 -gdb_106350,OCC12CC(C1)(O2)C=O,4.80337,0.95634,0.92221,1.2176,70.1,-0.2584,-0.0453,0.2131,1271.6199,0.13343,-458.894759,-458.886042,-458.885098,-458.928941,31.73,-1642.9478288541,-1652.586994603,-1662.0699106111,-1528.0013577431 -gdb_106351,CCC12CC(C1)C(=N)O2,3.0806,1.34334,1.14884,3.2371,80.58,-0.2521,0.0343,0.2864,1152.473,0.172168,-403.155302,-403.147209,-403.146265,-403.187875,32.011,-1930.5032005951,-1943.2002177011,-1954.462121724,-1794.6945652701 -gdb_106352,CCC12CC(C1)C(=O)C2,3.26954,1.19927,1.06808,3.2401,82.42,-0.2314,-0.0028,0.2287,1218.6577,0.183281,-387.110812,-387.10246,-387.101516,-387.143745,32.926,-2051.1894965291,-2064.6131690571,-2076.468069085,-1909.2293904771 -gdb_106353,CCC12CC(C1)C(=O)N2,3.19685,1.26985,1.11123,3.9523,79.13,-0.2364,0.023,0.2593,1172.6259,0.17225,-403.17045,-403.162254,-403.161309,-403.20309,32.368,-1940.0087069271,-1952.6410906061,-1963.90236712,-1804.2421147051 -gdb_106354,CCC12CC(C1)C(=O)O2,3.09695,1.34381,1.1514,4.3935,75.26,-0.2602,0.0162,0.2763,1132.0025,0.16004,-423.056944,-423.049003,-423.048059,-423.089441,31.027,-1881.0536088681,-1892.9574545981,-1903.6263626161,-1751.9348469921 -gdb_106355,CCC12CC(O1)C(=O)C2,3.38508,1.24326,1.11005,3.1661,75.2,-0.2304,-0.0165,0.2139,1159.5091,0.158946,-423.029545,-423.021362,-423.020418,-423.062374,31.726,-1863.8604897771,-1875.6124783291,-1886.2813863471,-1734.950060889 -gdb_106356,COC12CC(C1)C(=O)C2,3.44274,1.25087,1.11479,2.6895,75.58,-0.2376,-0.0079,0.2297,1141.0697,0.159506,-423.026639,-423.018571,-423.017627,-423.059342,31.303,-1862.0369486231,-1873.86110071,-1884.530008728,-1733.0474536011 -gdb_106357,OCC12CC(C1)C(=N)O2,3.10901,1.36953,1.16021,2.0723,73.33,-0.2619,0.0264,0.2883,1093.4586,0.149067,-439.075976,-439.068273,-439.067329,-439.108185,30.447,-1744.3921888121,-1755.556201431,-1765.632113444,-1621.470078311 -gdb_106358,OCC12CC(C1)C(=O)C2,3.31864,1.22178,1.08208,4.273,75.57,-0.2304,-0.0016,0.2289,1156.8263,0.159953,-423.031223,-423.023129,-423.022185,-423.063911,31.562,-1864.9134498791,-1876.7212867321,-1887.39019475,-1735.914542222 -gdb_106359,OCC12CC(C1)C(=O)N2,3.12699,1.33094,1.13409,4.948,72.18,-0.235,0.0243,0.2593,1105.2546,0.148993,-439.0911,-439.08322,-439.082276,-439.123437,30.888,-1753.8826349281,-1764.935578454,-1775.011490467,-1631.0408455791 -gdb_106360,OCC12CC(C1)C(=O)O2,3.12514,1.37033,1.16303,3.4632,68.05,-0.2668,0.008,0.2749,1073.1011,0.136932,-458.977602,-458.970048,-458.969104,-459.009748,29.459,-1694.9325569411,-1705.3015156571,-1714.784431665,-1578.708477506 -gdb_106361,OCC12CC(O1)C(=O)C2,3.42723,1.26362,1.12686,2.7874,67.89,-0.2362,-0.0217,0.2145,1097.7493,0.135825,-458.950609,-458.942805,-458.941861,-458.983076,30.163,-1677.9942065041,-1688.20628797,-1697.689203978,-1561.9715574581 -gdb_106362,CC1=CC2(CO)CC1C2,3.16385,1.19845,1.04533,1.1566,84.84,-0.2099,0.0279,0.2378,1246.1885,0.182551,-387.059675,-387.05089,-387.049946,-387.092945,34.175,-2019.1005687961,-2032.2525299271,-2044.107429955,-1877.351933277 -gdb_106363,CC1=CC2(CO)CC1O2,3.28558,1.2381,1.08896,2.4193,76.6,-0.2288,0.007,0.2359,1183.802,0.158502,-422.981652,-422.973124,-422.972179,-423.014774,32.769,-1833.8072012401,-1845.342699187,-1856.010979696,-1705.080632489 -gdb_106364,CCC12CC(C1)C(C)=C2,3.12703,1.17886,1.03796,0.1691,91.74,-0.2107,0.0254,0.2361,1304.502,0.205962,-351.139656,-351.130661,-351.129716,-351.172996,35.51,-2205.622598974,-2220.4205162121,-2233.460780741,-2050.8029509851 -gdb_106365,CCC12CC(O1)C(C)=C2,3.24625,1.21883,1.07621,1.6838,84.05,-0.222,0.0122,0.2341,1244.7764,0.181579,-387.060289,-387.051393,-387.050449,-387.093685,34.337,-2019.4858593221,-2032.5681669541,-2044.423066982,-1877.8162899371 -gdb_106366,COC12CC(C1)C(C)=C2,3.32221,1.22072,1.08215,1.2388,84.6,-0.2168,0.0212,0.2381,1226.5642,0.182084,-387.056236,-387.047489,-387.046544,-387.089401,33.926,-2016.9425653451,-2030.118371818,-2041.972644337,-1875.128041381 -gdb_106367,CC1CC2(CO)CC1C2,2.88031,1.2331,1.07209,1.3387,85.47,-0.2615,0.0745,0.336,1251.9628,0.207088,-388.283705,-388.274831,-388.273887,-388.316919,35.149,-2159.338790152,-2174.2120084701,-2187.252900508,-2004.184052357 -gdb_106368,CC1CC2(CO)CC1O2,3.63624,1.15876,1.10581,2.1617,77.74,-0.2528,0.0793,0.3321,1204.4216,0.183291,-424.212724,-424.20428,-424.203336,-424.24542,33.527,-1978.4643409741,-1991.829655165,-2003.684555193,-1836.0994916171 -gdb_106369,CC1OC2(CO)CC1C2,2.73676,1.39813,1.15332,2.3981,78.21,-0.2449,0.0832,0.3281,1157.0267,0.183248,-424.210318,-424.201883,-424.200939,-424.243054,33.551,-1976.95455432,-1990.3255160921,-2002.18041612,-1834.614805323 -gdb_106370,CCC12CC(C1)C(C)C2,3.17533,1.13489,1.04019,0.0901,92.35,-0.2821,0.0851,0.3672,1333.5163,0.230571,-352.363056,-352.353982,-352.353038,-352.396401,36.426,-2345.46548966,-2361.9909391751,-2376.217823223,-2177.2780174441 -gdb_106371,CCC12CC(C1)C(C)O2,3.03053,1.2585,1.11901,1.2925,85.62,-0.2327,0.0889,0.3216,1241.166,0.206065,-388.288444,-388.279532,-388.278588,-388.321696,35.267,-2162.3125553031,-2177.1619282791,-2190.202820317,-2007.18166285 -gdb_106372,CCC12CC(C1)C(O)C2,3.25928,1.1448,1.05445,1.3428,85.14,-0.2557,0.0829,0.3386,1271.8694,0.206957,-388.2886,-388.279752,-388.278808,-388.321811,35.249,-2162.410446707,-2177.2999802591,-2190.340872297,-2007.2538263851 -gdb_106373,CCC12CC(O1)C(C)C2,3.59838,1.13857,1.08019,1.5162,85.12,-0.2399,0.0882,0.3281,1275.2133,0.206252,-388.289632,-388.280729,-388.279785,-388.322849,35.211,-2163.058035995,-2177.9130565521,-2190.95394859,-2007.9051807271 -gdb_106374,CCC12CC(O1)C(O)C2,2.85497,1.33294,1.15173,2.1904,77.53,-0.2416,0.0763,0.3179,1168.9427,0.18313,-424.215884,-424.207413,-424.206468,-424.248908,33.558,-1980.4472694141,-1993.795640862,-2005.649913381,-1838.288243009 -gdb_106375,COC12CC(C1)C(C)C2,3.30415,1.18884,1.08788,1.1244,85.43,-0.2408,0.0876,0.3284,1252.057,0.20668,-388.279767,-388.270956,-388.270012,-388.312903,34.875,-2156.86765971,-2171.780411095,-2184.821303133,-2001.6639762131 -gdb_106376,COC12CC(C1)C(O)C2,3.3927,1.20013,1.10387,2.1341,78.28,-0.241,0.079,0.3201,1191.0064,0.183035,-424.205129,-424.196547,-424.195603,-424.238136,33.693,-1973.6984101191,-1986.9771280681,-1998.832028096,-1831.528716061 -gdb_106377,OCC12CC(C1)C(O)C2,3.29615,1.16481,1.06768,1.5706,78.29,-0.2547,0.0737,0.3284,1208.7278,0.183563,-424.209439,-424.200834,-424.19989,-424.242425,33.927,-1976.402973909,-1989.667259151,-2001.522159179,-1834.2201021621 -gdb_106378,OCC12CC(O1)C(O)C2,2.89601,1.35258,1.16844,2.1535,70.25,-0.2476,0.0598,0.3073,1109.343,0.160099,-460.136918,-460.128846,-460.127902,-460.169472,32.01,-1794.5621608711,-1806.3831754131,-1817.0520834311,-1665.223143336 -gdb_106379,CCC12CC(C1)C1CC21,3.1951,1.35508,1.18997,0.2023,88.51,-0.247,0.0921,0.3391,1168.0404,0.208059,-351.124419,-351.116462,-351.115517,-351.156584,33.213,-2196.061244341,-2211.5105159211,-2224.55078045,-2040.5042732771 -gdb_106380,CCC12CC(C1)C1CN21,3.17887,1.41884,1.23211,1.2676,85.19,-0.2263,0.0916,0.318,1125.1418,0.196204,-367.16447,-367.156636,-367.155692,-367.196576,32.409,-2072.5894359561,-2087.2267108901,-2099.674606923,-1923.3728158281 -gdb_106381,CCC12CC(C1)C1OC21,3.29174,1.36759,1.20495,1.8552,80.75,-0.2495,0.0872,0.3367,1122.3362,0.183801,-387.049736,-387.041994,-387.04105,-387.081808,31.705,-2012.8637568451,-2026.6702098631,-2038.525109891,-1870.3633655441 -gdb_106382,CCC12CC(C1)N1CC21,3.33482,1.35198,1.20177,1.6139,84.99,-0.2258,0.0893,0.3152,1143.0054,0.196272,-367.162331,-367.154489,-367.153544,-367.194452,32.375,-2071.2471942051,-2085.8794490671,-2098.326717591,-1922.0399867121 -gdb_106383,CCC12CC(O1)C1CC21,3.34003,1.42041,1.25011,1.5681,81.2,-0.2473,0.0906,0.338,1102.3417,0.183602,-387.054503,-387.046677,-387.045733,-387.086679,31.959,-2015.8550922481,-2029.6088345101,-2041.463734538,-1873.4199618831 -gdb_106384,CCC12CC(O1)C1NC21,3.39264,1.42498,1.25185,2.9436,77.9,-0.2268,0.0767,0.3035,1082.9773,0.171986,-403.08606,-403.078359,-403.077415,-403.118109,31.205,-1887.053222417,-1899.996223051,-1911.258127074,-1750.9157723761 -gdb_106385,CCC12CC(O1)C1OC21,3.43597,1.4272,1.25633,2.9577,73.71,-0.2433,0.0754,0.3187,1063.5794,0.159283,-422.968575,-422.960978,-422.960034,-423.000567,30.421,-1825.6012660471,-1837.7209748731,-1848.3898828911,-1696.165612126 -gdb_106386,COC12CC(C1)C1CC21,3.23551,1.44997,1.26077,1.0411,81.6,-0.2391,0.0934,0.3325,1088.4569,0.184173,-387.041308,-387.033614,-387.03267,-387.073304,31.624,-2007.5751109931,-2021.411684443,-2033.266584471,-1865.0270290081 -gdb_106387,COC12CC(C1)C1NC21,3.29575,1.46079,1.27301,1.467,78.12,-0.2257,0.0847,0.3104,1062.8878,0.172649,-403.082462,-403.074889,-403.073944,-403.114412,30.856,-1884.7954450351,-1897.8187668211,-1909.080043335,-1748.5958716031 -gdb_106388,COC12CC(C1)C1OC21,3.33973,1.46322,1.27761,2.4844,73.84,-0.25,0.0845,0.3345,1043.5094,0.159841,-422.965999,-422.958502,-422.957558,-422.997942,30.146,-1823.9848028631,-1836.167262589,-1846.836170607,-1694.5184010011 -gdb_106389,COC12CC(C1)N1CC21,3.37894,1.44576,1.27369,1.9234,78.13,-0.228,0.0902,0.3182,1063.9414,0.172367,-403.078248,-403.070658,-403.069714,-403.110215,30.802,-1882.151122109,-1895.1637762421,-1906.425680265,-1745.96221633 -gdb_106390,COC12CN(C1)C1CC21,3.32244,1.46748,1.27376,1.0047,77.82,-0.2196,0.0812,0.3008,1062.6463,0.172455,-403.064165,-403.056581,-403.055637,-403.096104,30.815,-1873.313912862,-1886.330332049,-1897.592236072,-1737.107436831 -gdb_106391,OCC12CC(C1)C1CC21,3.27035,1.3789,1.21003,1.3398,81.66,-0.2478,0.0777,0.3255,1104.746,0.184628,-387.046024,-387.038287,-387.037343,-387.077962,31.914,-2010.534443437,-2024.3440340001,-2036.198934028,-1867.94996593 -gdb_106392,OCC12CC(C1)C1CN21,3.24609,1.44482,1.25312,0.7481,78.22,-0.2285,0.0754,0.3039,1063.1067,0.172787,-403.085305,-403.077673,-403.076729,-403.117221,31.118,-1886.5794531221,-1899.565751877,-1910.8276559,-1750.3585443841 -gdb_106393,OCC12CC(C1)C1NC21,3.33349,1.38851,1.21955,2.0838,78.23,-0.2241,0.0772,0.3013,1079.4421,0.173095,-403.087132,-403.079509,-403.078565,-403.119037,31.149,-1887.7259120651,-1900.7178584011,-1911.979762424,-1751.498100728 -gdb_106394,OCC12CC(C1)C1OC21,3.37534,1.39162,1.22454,1.9889,73.98,-0.252,0.0733,0.3253,1059.2905,0.160332,-422.970967,-422.963431,-422.962487,-423.002855,30.414,-1827.102267575,-1839.26025445,-1849.929162468,-1697.601352718 -gdb_106395,OCC12CC(C1)N1CC21,3.41691,1.37547,1.22209,2.3382,78.22,-0.2263,0.073,0.2993,1079.7946,0.172809,-403.083503,-403.075876,-403.074932,-403.115414,31.083,-1885.4486819041,-1898.438118204,-1909.700022227,-1749.2246356211 -gdb_106396,OCC12CC(O1)C1CC21,3.40149,1.44623,1.27773,2.1157,73.81,-0.2592,0.0779,0.337,1037.5672,0.160718,-422.977123,-422.969782,-422.968838,-423.008668,30.262,-1830.9652129791,-1843.245564109,-1853.914472127,-1701.249062535 -gdb_106397,OCC12CC(O1)C1NC21,3.45768,1.44976,1.27872,3.2108,70.51,-0.2341,0.0671,0.3011,1018.6711,0.148997,-439.008694,-439.001435,-439.000491,-439.040242,29.553,-1702.1721282741,-1713.614754889,-1723.690666902,-1578.835234324 -gdb_106398,OCC12CC(O1)C1OC21,3.5032,1.45052,1.28151,2.5557,66.4,-0.2536,0.0641,0.3177,1000.2412,0.136243,-458.890747,-458.883572,-458.882627,-458.922291,28.792,-1640.4302627461,-1651.0370473731,-1660.5193358721,-1523.828422893 -gdb_106399,CC1(C)C2CC1(CO)C2,2.43606,1.28625,1.21187,1.435,86.28,-0.2626,0.075,0.3376,1214.1036,0.204806,-388.235373,-388.225642,-388.224698,-388.269668,37.359,-2129.010025164,-2143.3454682691,-2156.386360307,-1974.5336245981 -gdb_106400,CC1(C)C2CC1(CO)O2,2.59064,1.29616,1.24395,2.2029,78.57,-0.242,0.0743,0.3164,1163.7308,0.180485,-424.159295,-424.149926,-424.148982,-424.192991,36.103,-1944.9371626131,-1957.7220309791,-1969.576931007,-1803.1998222561 -gdb_106401,CC1(C)N2CC1(CO)C2,2.53245,1.2751,1.21039,2.9161,82.43,-0.2186,0.0686,0.2872,1196.7583,0.193078,-404.260755,-404.25102,-404.250076,-404.295328,36.672,-1996.3332872581,-2009.777040074,-2022.224936107,-1848.408708161 -gdb_106402,CC1(O)C2CC1(CO)C2,2.48537,1.30686,1.22555,2.1624,78.75,-0.2481,0.0708,0.3189,1163.4344,0.181469,-424.170258,-424.160961,-424.160017,-424.203902,36.084,-1951.8165437801,-1964.6465927941,-1976.501492822,-1810.0465729551 -gdb_106403,CC1(O)C2CC1(CO)O2,2.67512,1.30973,1.25226,1.5871,71.33,-0.2521,0.063,0.3151,1116.2035,0.157426,-460.093898,-460.085041,-460.084097,-460.127171,34.278,-1767.5667236911,-1778.8951436681,-1789.564051686,-1638.6788851271 -gdb_106404,CCC12CC(C1)C2(C)C,2.39323,1.27809,1.20255,0.2356,93.15,-0.2707,0.0868,0.3576,1270.4616,0.228298,-352.316434,-352.306522,-352.305578,-352.35083,38.619,-2316.2097650621,-2332.2093620351,-2346.436246083,-2148.681804805 -gdb_106405,CCC12CC(C1)C2(C)O,2.45086,1.30768,1.22269,1.2259,86.05,-0.2513,0.0751,0.3263,1216.1349,0.204714,-388.25048,-388.240913,-388.239969,-388.28435,37.437,-2138.489803627,-2152.9281582081,-2165.969050246,-1983.7467117361 -gdb_106406,CCC12CC(O1)C2(C)C,2.51841,1.29202,1.23496,1.711,85.93,-0.2303,0.0872,0.3176,1221.1212,0.203506,-388.238821,-388.229016,-388.228072,-388.273052,37.694,-2131.173676196,-2145.4626836351,-2158.503575673,-1976.6571150541 -gdb_106407,CCC12CC(O1)C2(C)O,2.57399,1.3131,1.2514,1.5294,78.93,-0.2312,0.0702,0.3014,1170.2712,0.179889,-424.170581,-424.161076,-424.160132,-424.204448,36.521,-1952.0192291871,-1964.718756329,-1976.573656357,-1810.3891928691 -gdb_106408,COC12CC(C1)C2(C)C,2.39967,1.376,1.28484,0.9009,86.33,-0.2456,0.0944,0.34,1186.9284,0.204325,-388.235441,-388.225655,-388.224711,-388.270006,37.111,-2129.052695776,-2143.353625886,-2156.394517924,-1974.74572264 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-gdb_106521,COC12CC(C1)COC2,3.09279,1.3953,1.21273,1.0163,77.99,-0.2391,0.0814,0.3205,1114.9994,0.183869,-424.20385,-424.19564,-424.194696,-424.236423,32.22,-1972.8958261081,-1986.4079774051,-1998.262877433,-1830.453793144 -gdb_106522,COC12CC(C1)OCC2,3.20091,1.35483,1.19236,1.1567,77.82,-0.2387,0.085,0.3237,1123.8755,0.183756,-424.204148,-424.195974,-424.19503,-424.23661,32.414,-1973.08282379,-1986.6175654111,-1998.472465439,-1830.571137327 -gdb_106523,OCC12CC(C1)CCC2,2.94222,1.31932,1.13944,1.21,84.73,-0.26,0.0736,0.3337,1187.7304,0.208526,-388.290794,-388.28238,-388.281436,-388.3234,33.994,-2163.7872014531,-2178.949073911,-2191.989965949,-2008.2509381861 -gdb_106524,OCC12CC(C1)CCO2,3.00395,1.41368,1.20166,2.4126,77.54,-0.2459,0.0753,0.3211,1112.3012,0.184727,-424.213868,-424.205887,-424.204943,-424.246078,32.293,-1979.1822112701,-1992.8380621281,-2004.692962156,-1836.5123925391 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-gdb_106565,OCC12CC(C1O)C2O,2.04206,1.59283,1.27967,3.9674,71.43,-0.2467,0.0542,0.301,1087.2866,0.158529,-460.097328,-460.088392,-460.087448,-460.130533,34.42,-1769.7190795611,-1780.997926327,-1791.666834345,-1640.7885703851 -gdb_106566,OCC12NC(C1O)C2O,2.00378,1.56389,1.16102,2.158,68.01,-0.2482,0.0551,0.3033,1118.6381,0.147233,-476.137917,-476.129137,-476.128193,-476.171472,33.32,-1646.5848710181,-1657.072428935,-1667.148340948,-1524.251363959 -gdb_106567,OCC12OC(C1O)C2O,2.02548,1.61166,1.17555,1.2017,64.23,-0.2569,0.0488,0.3057,1091.2724,0.134321,-496.016538,-496.007893,-496.006949,-496.049811,32.756,-1582.6893946021,-1592.3731134901,-1601.856029498,-1466.9164941381 -gdb_106568,CCC12CC(C=C1)C2=O,2.57276,1.55306,1.32763,2.2895,80.29,-0.2408,0.0044,0.2452,1064.4036,0.159121,-385.886155,-385.877921,-385.876977,-385.918926,31.903,-1910.55782703,-1922.2784401321,-1932.94734815,-1781.8670262921 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-gdb_106617,CC1C2CC1(CO)OC2,2.36058,1.57313,1.17847,2.4849,77.84,-0.2429,0.0827,0.3255,1133.5806,0.183378,-424.203874,-424.195371,-424.194427,-424.23669,33.545,-1972.9108863241,-1986.2391774841,-1998.0940775121,-1830.6213380471 -gdb_106618,CC1C2CCC1(CO)O2,2.61829,1.40294,1.22585,2.2437,77.2,-0.2478,0.0729,0.3208,1134.7636,0.183366,-424.210198,-424.201616,-424.200671,-424.243134,33.701,-1976.8792532401,-1990.1579711891,-2002.012243708,-1834.6650060431 -gdb_106619,CCC12CC(CC1)C2C,2.46632,1.35364,1.18421,0.1527,91.95,-0.2746,0.0838,0.3584,1243.4116,0.230764,-352.362824,-352.353731,-352.352787,-352.396151,36.462,-2345.319907572,-2361.8334344161,-2376.060318464,-2177.121140194 -gdb_106620,CCC12CC(CC1)C2O,2.53624,1.35537,1.19902,1.4423,84.37,-0.2465,0.0673,0.3139,1193.9948,0.207087,-388.291467,-388.282551,-388.281607,-388.324732,35.383,-2164.2095150101,-2179.0563779501,-2192.097269988,-2009.0867801741 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-gdb_106625,CCC12CCC(O1)C2C,2.25716,1.60832,1.17973,1.486,84.83,-0.2398,0.0846,0.3244,1183.2048,0.206415,-388.288495,-388.279551,-388.278606,-388.321731,35.264,-2162.3445582621,-2177.1738509501,-2190.214115479,-2007.2036256651 -gdb_106626,CCC12CCC(O1)C2O,2.30986,1.62292,1.20061,1.3323,77.43,-0.2504,0.0784,0.3288,1129.9648,0.183244,-424.214774,-424.206284,-424.20534,-424.247604,33.653,-1979.750734424,-1993.0871832011,-2004.942083229,-1837.4699712731 -gdb_106627,COC12CC(CC1)C2C,2.49107,1.44937,1.25579,0.9332,85.13,-0.24,0.088,0.328,1163.1731,0.206811,-388.279839,-388.270938,-388.269994,-388.313116,34.948,-2156.912840358,-2171.7691159331,-2184.810007971,-2001.79763563 -gdb_106628,COC12CC(CC1)C2O,2.6019,1.45498,1.28519,1.4744,77.97,-0.2395,0.077,0.3165,1108.6664,0.1832,-424.207106,-424.19843,-424.197485,-424.240143,33.806,-1974.9389954121,-1988.158727515,-2000.013000034,-1832.7881266241 -gdb_106629,COC12CC(OC1)C2C,2.58666,1.46716,1.27259,1.3871,77.93,-0.2394,0.0788,0.3182,1116.8281,0.182536,-424.195452,-424.186743,-424.185799,-424.228674,33.561,-1967.626005526,-1980.8250298321,-1992.67992986,-1825.591225903 -gdb_106630,COC12CC(OC1)C2O,2.73127,1.4525,1.29161,2.273,70.41,-0.2434,0.0689,0.3124,1067.6221,0.159347,-460.123117,-460.114874,-460.11393,-460.155909,31.978,-1785.9019091621,-1797.6156196651,-1808.284527683,-1656.712238769 -gdb_106631,OCC12CC(CC1)C2O,2.56645,1.37775,1.21732,0.7982,77.58,-0.2511,0.0684,0.3196,1133.2097,0.183693,-424.212299,-424.203625,-424.202681,-424.245336,34.055,-1978.197649649,-1991.41863677,-2003.273536798,-1836.046780861 -gdb_106632,OCC12CC(CO1)C2O,2.65905,1.45172,1.28707,3.5282,70.84,-0.2431,0.0637,0.3067,1065.0251,0.159742,-460.13208,-460.123789,-460.122845,-460.164721,32.369,-1791.5262723291,-1803.2098624,-1813.878770418,-1662.2418480771 -gdb_106633,OCC12CC(OC1)C2O,2.71328,1.38675,1.24101,1.9418,70.47,-0.2417,0.066,0.3078,1084.0309,0.160034,-460.130881,-460.12267,-460.121725,-460.163562,32.103,-1790.7738890381,-1802.5076798291,-1813.1759603381,-1661.514565146 -gdb_106634,OCC12CCC(O1)C2O,2.33285,1.65068,1.21501,1.661,70.05,-0.2536,0.0641,0.3177,1072.5824,0.160035,-460.135478,-460.127322,-460.126378,-460.16802,32.182,-1793.6585479111,-1805.4268516971,-1816.095759715,-1664.312000268 -gdb_106635,CC12CC1(CO)CC2=O,2.77757,1.21319,1.00334,3.1027,77.13,-0.2403,-0.0086,0.2317,1230.684,0.157605,-423.02008,-423.010775,-423.009831,-423.054267,34.357,-1857.9211170921,-1868.9690405461,-1879.6379485641,-1729.862845426 -gdb_106636,CC12CC1(CO)NC2=O,2.93106,1.29289,1.07847,3.9812,72.82,-0.2417,0.0098,0.2515,1150.6676,0.146591,-439.078444,-439.069378,-439.068434,-439.112154,33.607,-1745.9408810241,-1756.249598876,-1766.3255108891,-1623.960661532 -gdb_106637,CC12CC1(CO)OC2=N,2.70363,1.29944,1.04551,1.3278,74.38,-0.261,0.0183,0.2793,1189.6275,0.146236,-439.058296,-439.049229,-439.048285,-439.092282,33.488,-1733.2978296921,-1743.6059200351,-1753.6818320481,-1611.4908026841 -gdb_106638,CC12CC1(CO)OC2=O,2.6941,1.30561,1.04956,3.0367,69.12,-0.2746,0.0003,0.2749,1168.3693,0.134228,-458.961879,-458.952966,-458.952022,-458.995796,32.444,-1685.0662329341,-1694.5824069191,-1704.0653229271,-1569.953471938 -gdb_106639,CC12NC1(CO)CC2=O,2.89353,1.22587,1.00138,1.5486,73.6,-0.2431,-0.0219,0.2213,1208.2671,0.146274,-439.06357,-439.054422,-439.053478,-439.097841,33.441,-1736.6073121581,-1746.864574272,-1756.940486285,-1614.979125215 -gdb_106640,CC12OC1(CO)CC2=O,2.93222,1.24487,1.00214,2.2322,69.73,-0.2442,-0.0275,0.2168,1190.432,0.133027,-458.94171,-458.932586,-458.931642,-458.975915,33.076,-1672.4100039131,-1681.793773499,-1691.276689507,-1557.4779655091 -gdb_106641,CCC12CC(=O)C1(C)N2,2.82046,1.231,1.00257,3.9556,80.95,-0.2291,-0.0101,0.219,1262.6453,0.169054,-403.13681,-403.1273,-403.126356,-403.171182,35.17,-1918.8993041671,-1930.7071410201,-1941.969045043,-1784.219557533 -gdb_106642,CCC12CC(=O)C1(C)O2,2.88051,1.24609,1.00163,3.1762,77.1,-0.2367,-0.021,0.2157,1244.9252,0.156163,-423.022401,-423.012914,-423.01197,-423.056918,34.589,-1859.3775654811,-1870.3112822971,-1880.9801903151,-1731.5263717851 -gdb_106643,CCC12CC1(C)C(=N)O2,2.67094,1.30022,1.04628,2.9375,81.77,-0.2523,0.026,0.2783,1242.3952,0.16948,-403.139182,-403.129803,-403.128859,-403.173344,34.927,-1920.3877555151,-1932.2777960471,-1943.53970007,-1785.5762319911 -gdb_106644,CCC12CC1(C)C(=O)C2,2.743,1.21568,1.00374,3.4183,84.54,-0.2342,-0.0014,0.2327,1284.8533,0.18084,-387.100283,-387.090673,-387.089729,-387.134765,35.741,-2044.5824542681,-2057.2167204741,-2069.071620502,-1903.5943596571 -gdb_106645,CCC12CC1(C)C(=O)N2,2.71422,1.25916,1.02192,3.8249,80.47,-0.2378,0.0142,0.252,1253.4903,0.169779,-403.159583,-403.150165,-403.149221,-403.193811,34.992,-1933.1895666241,-1945.0551343051,-1956.317038328,-1798.4194586941 -gdb_106646,CCC12CC1(C)C(=O)O2,2.66419,1.30502,1.04973,4.3891,76.39,-0.2642,0.0081,0.2723,1221.3887,0.157463,-423.042816,-423.033582,-423.032638,-423.076928,33.9,-1872.1881617161,-1883.2806383091,-1893.9495463271,-1744.0828268751 -gdb_106647,CCC12CC1(N)C(=N)O2,2.70697,1.30268,1.04982,1.8704,78.4,-0.2372,0.0229,0.2601,1217.5694,0.158872,-419.184232,-419.175106,-419.174162,-419.218074,34.388,-1800.0528646211,-1811.2124846771,-1821.8813926951,-1671.4179121841 -gdb_106648,CCC12CC1(N)C(=O)O2,2.69378,1.30869,1.05338,3.497,73,-0.2412,0.0051,0.2463,1196.3321,0.146846,-439.087558,-439.078592,-439.077648,-439.121315,33.382,-1751.6599980501,-1762.0314668021,-1772.1073788151,-1629.709271481 -gdb_106649,CCC12CC1(O)C(=N)N2,2.80863,1.25431,1.03258,3.0124,78.84,-0.2169,0.016,0.2329,1226.9478,0.158183,-419.170734,-419.161502,-419.160558,-419.204715,34.753,-1791.5827481391,-1802.675852241,-1813.344760259,-1663.0350194531 -gdb_106650,CCC12CC1(O)C(=N)O2,2.72816,1.30966,1.05553,2.5003,74.8,-0.2564,0.0192,0.2756,1195.2682,0.14579,-439.057853,-439.048806,-439.047861,-439.091647,33.742,-1733.0198432051,-1743.3404837281,-1753.4157682321,-1611.0923344691 -gdb_106651,CCC12CC1(O)C(=O)C2,2.80475,1.22455,1.01444,3.4264,77.49,-0.2335,-0.0073,0.2262,1237.4262,0.157194,-423.020338,-423.011053,-423.010109,-423.054436,34.55,-1858.0830144141,-1869.1434880481,-1879.812396066,-1729.9688944471 -gdb_106652,CCC12CC1(O)C(=O)N2,2.78046,1.26697,1.03207,3.6675,73.4,-0.2359,0.0068,0.2427,1206.2873,0.14621,-439.078475,-439.069426,-439.068482,-439.112264,33.751,-1745.9603338031,-1756.2797193081,-1766.3556313211,-1624.029687522 -gdb_106653,CCC12CC1(O)C(=O)O2,2.71228,1.31512,1.05844,4.1378,69.46,-0.261,0.0007,0.2617,1174.7799,0.133822,-458.960937,-458.952071,-458.951127,-458.994627,32.673,-1684.4751194561,-1694.020786364,-1703.5037023721,-1569.219913917 -gdb_106654,COC12CC1(C)C(=O)C2,2.83512,1.28586,1.05268,3.5493,77.68,-0.2383,-0.0072,0.2311,1203.2232,0.156728,-423.011048,-423.001652,-423.000707,-423.045388,34.239,-1852.2534558041,-1863.244275939,-1873.912556448,-1724.2911930151 -gdb_106655,COC12CC1(O)C(=O)C2,2.90651,1.29163,1.05876,3.8368,70.77,-0.2371,-0.0131,0.2241,1160.2627,0.13288,-458.928614,-458.91948,-458.918536,-458.962653,33.142,-1664.1921460491,-1673.5696405451,-1683.0525565531,-1549.155941151 -gdb_106656,NC12CC1(CO)NC2=O,2.7879,1.2575,1.0232,1.1516,69.77,-0.2296,0.0029,0.2325,1176.4954,0.135949,-455.123482,-455.114596,-455.113652,-455.1573,33.08,-1625.5984600221,-1635.130949241,-1644.613865249,-1510.063385469 -gdb_106657,NC12CC1(CO)OC2=N,2.74732,1.29831,1.0468,0.5636,71.06,-0.2445,0.0152,0.2596,1166.1325,0.135562,-455.103377,-455.094541,-455.093597,-455.137108,32.99,-1612.9823915771,-1622.546256246,-1632.029172254,-1497.392723741 -gdb_106658,NC12CC1(CO)OC2=O,2.7282,1.30669,1.05134,2.361,65.79,-0.2488,-0.0026,0.2462,1144.3613,0.123566,-475.006642,-474.997984,-474.99704,-475.040249,31.958,-1564.5512469571,-1573.338255484,-1582.2281754871,-1455.621332138 -gdb_106659,OCC12CC1(O)C(=N)N2,2.85174,1.24672,1.02175,1.9282,71.86,-0.2421,0.0076,0.2497,1179.7071,0.135215,-455.096229,-455.087324,-455.08638,-455.130155,33.117,-1608.4969572451,-1618.0175237931,-1627.5004398011,-1493.029653664 -gdb_106660,OCC12CC1(O)C(=N)O2,2.76568,1.30712,1.05337,1.157,67.48,-0.2631,0.0117,0.2748,1143.5281,0.12247,-474.976757,-474.967993,-474.967049,-475.010448,32.335,-1545.7981404921,-1554.518633065,-1563.408553068,-1436.9209364291 -gdb_106661,OCC12CC1(O)C(=O)C2,2.83885,1.22186,1.02522,2.2183,70.96,-0.2442,-0.0137,0.2305,1178.4819,0.13433,-458.943114,-458.934255,-458.933311,-458.976981,32.811,-1673.2910265491,-1682.84108602,-1692.324002028,-1558.1468901031 -gdb_106662,OCC12CC1(O)C(=O)N2,2.79992,1.26742,1.03092,2.199,66.18,-0.2435,-0.0006,0.2429,1153.6971,0.122873,-474.997478,-474.988655,-474.98771,-475.031296,32.402,-1558.8007544811,-1567.484224023,-1576.373516517,-1450.0032440611 -gdb_106663,OCC12CC1(O)C(=O)O2,2.74711,1.31361,1.0568,2.8778,62.27,-0.2697,-0.007,0.2627,1122.821,0.110555,-494.879781,-494.871227,-494.870283,-494.913309,31.227,-1497.2157662031,-1505.179482922,-1513.47640692,-1394.9738423061 -gdb_106664,CC12CC1(CO)CC2O,2.61526,1.18291,1.01483,1.3884,79.02,-0.2466,0.0693,0.3159,1269.6977,0.181126,-424.194226,-424.18454,-424.183595,-424.228508,36.659,-1966.8566794921,-1979.4426275051,-1991.2969000241,-1825.487059409 -gdb_106665,CC12NC1(CO)CC2O,2.75636,1.18647,1.00762,0.6872,75.2,-0.2459,0.0664,0.3124,1249.7499,0.169777,-440.240425,-440.230855,-440.229911,-440.274843,35.78,-1847.2427964391,-1859.0123552431,-1870.274259266,-1712.335891547 -gdb_106666,CC12OC1(CO)CC2O,2.8219,1.21095,1.01707,1.7609,71.91,-0.2521,0.0651,0.3172,1225.3585,0.156629,-460.123144,-460.113576,-460.112632,-460.15748,35.429,-1785.9188519051,-1796.8011129831,-1807.4700210011,-1657.698055408 -gdb_106667,CC1CC2(CO)CC12C,2.64568,1.17467,0.97096,1.5644,86.83,-0.2422,0.0739,0.316,1342.4214,0.20425,-388.267911,-388.2578,-388.256856,-388.302577,38.128,-2149.4279130061,-2163.524902691,-2176.565794729,-1995.184318279 -gdb_106668,CC1CC2(CO)CC12O,2.74298,1.17382,0.97875,0.7736,79.56,-0.2417,0.0711,0.3128,1296.5309,0.180648,-424.191619,-424.181756,-424.180812,-424.226123,36.991,-1965.2207635291,-1977.6956424491,-1989.550542477,-1823.990450444 -gdb_106669,CC1CC2(CO)NC12C,2.87775,1.23325,1.02863,1.0283,82.8,-0.2146,0.0559,0.2705,1266.5637,0.193245,-404.31205,-404.302169,-404.301225,-404.346278,37.326,-2028.5213614131,-2041.8734979151,-2054.321393948,-1880.380291711 -gdb_106670,CC1CC2(CO)OC12C,2.70745,1.22647,1.00617,2.1445,78.99,-0.2484,0.0746,0.323,1279.2257,0.180246,-424.200836,-424.191015,-424.190071,-424.235372,36.615,-1971.0045139821,-1983.5057482801,-1995.360648308,-1829.794281185 -gdb_106671,CC1OC2(CO)CC12C,2.53232,1.27237,1.01159,2.398,79.21,-0.2329,0.0662,0.2992,1273.4624,0.180339,-424.191667,-424.181853,-424.180908,-424.226246,36.582,-1965.2508839611,-1977.7565108221,-1989.610783341,-1824.067634051 -gdb_106672,CC1OC2(CO)CC12O,2.62592,1.25537,1.00815,2.2732,72.24,-0.2277,0.0548,0.2825,1235.0171,0.156793,-460.112887,-460.10343,-460.102486,-460.147177,35.278,-1779.4824920921,-1790.434406669,-1801.103314687,-1651.232830181 -gdb_106673,CCC12CC(C)C1(C)O2,2.67469,1.20764,1.00768,1.7532,86.28,-0.2354,0.0846,0.3201,1336.2394,0.203324,-388.279483,-388.269343,-388.268398,-388.314281,38.128,-2156.6894471541,-2170.7682390781,-2183.808503607,-2002.5286836151 -gdb_106674,CCC12CC(O)C1(C)N2,2.68502,1.20259,1.01953,1.0126,83.2,-0.2167,0.0765,0.2932,1298.4819,0.192702,-404.315254,-404.305327,-404.304383,-404.349699,37.489,-2030.531900249,-2043.855171337,-2056.30306737,-1882.527 -gdb_106675,CCC12CC(O)C1(C)O2,2.75252,1.21229,1.01608,1.6571,79.34,-0.2402,0.0706,0.3108,1282.2207,0.17965,-424.202915,-424.192964,-424.19202,-424.237595,37.002,-1972.3091051931,-1984.7287633211,-1996.5836633491,-1831.1892336921 -gdb_106676,CCC12CC1(C)C(C)C2,2.52618,1.1866,1.01372,0.2688,93.63,-0.2344,0.0851,0.3195,1373.6775,0.227803,-352.348681,-352.338452,-352.337508,-352.383362,39.271,-2336.445047785,-2352.2457244051,-2366.472608453,-2169.095927593 -gdb_106677,CCC12CC1(C)C(C)O2,2.44786,1.28578,1.07072,1.6054,86.5,-0.2225,0.084,0.3066,1296.7043,0.203552,-388.27203,-388.261961,-388.261017,-388.30663,37.995,-2152.012622577,-2166.1359676401,-2179.176859678,-1997.7276122561 -gdb_106678,CCC12CC1(C)C(O)C2,2.57839,1.18616,1.01531,1.6643,86.36,-0.2403,0.0723,0.3126,1324.6245,0.204309,-388.273414,-388.263416,-388.262471,-388.30797,38.068,-2152.8810950331,-2167.0489932351,-2180.089257764,-1998.5684743161 -gdb_106679,CCC12CC1(O)C(C)C2,2.59105,1.1984,1.03513,1.0619,86.43,-0.2373,0.0762,0.3135,1319.6426,0.204247,-388.272777,-388.262807,-388.261863,-388.30726,38.081,-2152.4813718001,-2166.6668402541,-2179.707732292,-1998.122942926 -gdb_106680,CCC12CC1(O)C(C)O2,2.51719,1.29267,1.08428,1.8751,79.47,-0.2242,0.0704,0.2946,1247.2756,0.179942,-424.194189,-424.184389,-424.183445,-424.228631,36.798,-1966.8334616591,-1979.3478736461,-1991.202773674,-1825.5642430161 -gdb_106681,CCC12CC1(O)C(O)C2,2.68652,1.19158,1.03495,1.8191,79.24,-0.2214,0.0608,0.2822,1271.352,0.181046,-424.197723,-424.188188,-424.187244,-424.231942,36.418,-1969.0510784651,-1981.7317803371,-1993.5866803651,-1827.6419253151 -gdb_106682,COC12CC1(C)C(C)C2,2.61414,1.25111,1.06466,0.7591,87.02,-0.2374,0.093,0.3304,1291.3805,0.203793,-388.262601,-388.252573,-388.251629,-388.297151,37.752,-2146.0958402161,-2160.2449131481,-2173.285805186,-1991.7794544451 -gdb_106683,COC12CC1(C)C(O)C2,2.6651,1.25168,1.06721,1.7232,79.72,-0.2448,0.0762,0.321,1242.0548,0.180342,-424.187218,-424.177451,-424.176507,-424.221592,36.513,-1962.45909642,-1974.9942162041,-1986.849116232,-1821.1472071651 -gdb_106684,COC12CC1(C)N(C)C2,2.81789,1.24587,1.06322,0.5731,84.2,-0.1981,0.0904,0.2885,1266.3325,0.191968,-404.288374,-404.278483,-404.277539,-404.322778,36.943,-2013.664458329,-2027.010319741,-2039.458215774,-1865.6338302111 -gdb_106685,COC12CC1(O)C(C)C2,2.69332,1.25403,1.07209,1.4364,79.69,-0.2292,0.0682,0.2973,1246.3817,0.180298,-424.185166,-424.17547,-424.174526,-424.219435,36.446,-1961.171447952,-1973.7511208751,-1985.606020903,-1819.793670252 -gdb_106686,COC12CC1(O)C(O)C2,2.78134,1.25587,1.08088,2.1336,72.68,-0.2261,0.0629,0.289,1193.4327,0.156993,-460.109145,-460.099844,-460.098899,-460.143133,34.888,-1777.1343534141,-1788.184159395,-1798.852439904,-1648.695183785 -gdb_106687,OCC12CC1(O)C(O)C2,2.72715,1.18841,1.03407,0.4855,71.95,-0.2292,0.0577,0.2869,1216.4927,0.157846,-460.118668,-460.10943,-460.108486,-460.152625,35.011,-1783.1101216211,-1794.199460669,-1804.8683686871,-1654.651499213 -gdb_106688,CC12CC1(CO)C1CC21,2.40425,1.45016,1.16649,1.6219,82.44,-0.2484,0.07,0.3184,1162.1338,0.182244,-387.044909,-387.035965,-387.035021,-387.078456,34.618,-2009.8347709021,-2022.886958102,-2034.74185813,-1868.2599553761 -gdb_106689,CC12CC1(CO)C1CN21,2.57286,1.49997,1.26268,1.402,78.56,-0.2261,0.0645,0.2906,1090.8475,0.170552,-403.08176,-403.073031,-403.072087,-403.114903,33.766,-1884.354933717,-1896.6528550991,-1907.914759122,-1748.9039785221 -gdb_106690,CC12CC1(CO)C1NC21,2.43231,1.45781,1.17812,2.2702,79.13,-0.2315,0.0693,0.3008,1138.8129,0.170763,-403.082169,-403.073324,-403.072379,-403.115679,33.879,-1884.6115848981,-1896.8367152361,-1908.09799175,-1749.3909255061 -gdb_106691,CC12CC1(CO)C1OC21,2.44885,1.45927,1.17823,1.4249,74.76,-0.2519,0.0637,0.3156,1121.9931,0.157899,-422.963762,-422.954975,-422.954031,-422.997289,33.228,-1822.58106523,-1833.9540383461,-1844.622946364,-1694.1086376241 -gdb_106692,CC12CC1(CO)N1CC21,2.4649,1.49937,1.19403,2.3713,78.85,-0.2356,0.0685,0.3042,1125.1996,0.170539,-403.082512,-403.073746,-403.072802,-403.115867,33.7,-1884.8268204851,-1897.1015240341,-1908.363428057,-1749.508897198 -gdb_106693,CC12NC1(CO)C1CC21,2.58368,1.54029,1.26168,2.9009,78.36,-0.2503,0.087,0.3373,1084.0165,0.17157,-403.093666,-403.085277,-403.084333,-403.126211,33.154,-1891.826055871,-1904.3373303131,-1915.599234336,-1755.999850294 -gdb_106694,CC12NC1(CO)C1NC21,2.49642,1.47843,1.17506,2.7831,75.19,-0.2381,0.0773,0.3154,1117.7437,0.159565,-419.126753,-419.11816,-419.117216,-419.160066,32.861,-1763.98427481,-1775.478357163,-1786.147265181,-1635.017370112 -gdb_106695,CC12NC1(CO)C1OC21,2.50756,1.4808,1.17451,2.2696,70.87,-0.2504,0.0626,0.313,1101.2194,0.146706,-439.006959,-438.998433,-438.997489,-439.040242,32.23,-1701.083400159,-1711.730972871,-1721.806884884,-1578.835234324 -gdb_106696,CC12OC1(CO)C1CC21,2.49869,1.50018,1.16662,2.1914,74.77,-0.2486,0.0724,0.321,1121.7134,0.15795,-422.971761,-422.963093,-422.962149,-423.00508,33.171,-1827.6005097211,-1839.0481564081,-1849.717064426,-1698.9975602431 -gdb_106697,CC12OC1(CO)C1NC21,2.52011,1.50564,1.17357,1.967,71.42,-0.24,0.0678,0.3078,1100.8188,0.146446,-439.006542,-438.997994,-438.997049,-439.039769,32.419,-1700.8217289061,-1711.4554964201,-1721.530780924,-1578.5384225671 -gdb_106698,CC12OC1(CO)C1OC21,2.53039,1.50789,1.17255,1.723,67.3,-0.2521,0.0526,0.3047,1084.5972,0.13357,-458.885954,-458.877479,-458.876535,-458.919152,31.776,-1637.4226121091,-1647.213635036,-1656.696551044,-1521.858672142 -gdb_106699,CCC12CC1(C)C1CC21,2.37299,1.45488,1.16963,0.0794,89.79,-0.2434,0.0908,0.3342,1211.859,0.205514,-351.124857,-351.115682,-351.114737,-351.158449,35.943,-2196.3360932831,-2211.0210589011,-2224.06132343,-2041.6745775621 -gdb_106700,CCC12CC1(C)C1CN21,2.42929,1.49379,1.19202,1.617,86.2,-0.2247,0.0865,0.3113,1177.7793,0.193748,-367.162006,-367.152953,-367.152009,-367.195464,35.147,-2071.0432537801,-2084.9155952431,-2097.363491276,-1922.6750258201 -gdb_106701,CCC12CC1(C)C1NC21,2.40212,1.46272,1.18178,1.2488,86.48,-0.2253,0.0929,0.3182,1188.2246,0.194057,-367.162274,-367.153203,-367.152259,-367.195828,35.184,-2071.2114261921,-2085.0724724931,-2097.520368526,-1922.9034390961 -gdb_106702,CCC12CC1(C)C1OC21,2.41691,1.46549,1.18272,1.8105,82.06,-0.2472,0.0811,0.3283,1171.0125,0.181207,-387.04422,-387.035205,-387.034261,-387.077794,34.535,-2009.4024172011,-2022.4100512621,-2034.26495129,-1867.8445444181 -gdb_106703,CCC12CC1(C)N1CC21,2.54836,1.41302,1.16624,1.685,86.12,-0.2243,0.0843,0.3085,1195.2602,0.193718,-367.161842,-367.152794,-367.15185,-367.195357,35.145,-2070.940342304,-2084.8158213121,-2097.263717345,-1922.6078823571 -gdb_106704,CCC12CC1(O)C1CC21,2.41911,1.47375,1.18502,1.2223,82.54,-0.2421,0.0786,0.3207,1162.06,0.181904,-387.047677,-387.038763,-387.037819,-387.081122,34.759,-2011.5717158141,-2024.6427282841,-2036.497628312,-1869.9328943701 -gdb_106705,CCC12CC1(O)C1CN21,2.46879,1.51197,1.20261,1.4248,79.12,-0.2311,0.0713,0.3024,1129.2544,0.170232,-403.084421,-403.075674,-403.07473,-403.117603,33.905,-1886.0247351661,-1898.3113613861,-1909.573265409,-1750.598252822 -gdb_106706,CCC12CC1(O)C1NC21,2.46468,1.46853,1.1865,1.678,79.03,-0.2253,0.0839,0.3093,1143.1894,0.170801,-403.086615,-403.077973,-403.077029,-403.119862,33.665,-1887.4014899121,-1899.7540045771,-1911.0159086,-1752.0157956531 -gdb_106707,CCC12CC1(O)C1OC21,2.44743,1.49016,1.19286,2.911,74.85,-0.2441,0.0651,0.3092,1123.6733,0.157536,-422.96427,-422.955537,-422.954592,-422.997651,33.332,-1822.8998398021,-1834.3066984041,-1844.974978913,-1694.3357958821 -gdb_106708,CCC12NC1(C)C1CC21,2.42081,1.47307,1.16498,1.4058,85.89,-0.245,0.0937,0.3386,1192.5928,0.194196,-367.169467,-367.160413,-367.159469,-367.20304,35.143,-2075.725098429,-2089.5968123831,-2102.044708416,-1927.429034004 -gdb_106709,CCC12NC1(C)C1NC21,2.44649,1.48012,1.17399,2.0299,82.68,-0.2338,0.088,0.3218,1170.5098,0.182573,-383.205537,-383.196568,-383.195624,-383.239111,34.442,-1949.755176715,-1962.7910486811,-1974.645948709,-1807.837113766 -gdb_106710,CCC12NC1(C)C1OC21,2.45857,1.48291,1.17402,1.0829,78.29,-0.2453,0.0692,0.3145,1153.678,0.1697,-403.086242,-403.077327,-403.076382,-403.119847,33.822,-1887.1674290551,-1899.3486337631,-1910.609910277,-1752.006383018 -gdb_106711,CCC12OC1(C)C1CC21,2.4536,1.49656,1.16271,1.7441,82.17,-0.2362,0.0865,0.3227,1175.4115,0.181138,-387.051308,-387.042307,-387.041362,-387.084806,34.68,-2013.8502009931,-2026.86662018,-2038.720892699,-1872.244637526 -gdb_106712,CCC12OC1(C)C1NC21,2.47937,1.50195,1.1705,1.2022,78.82,-0.234,0.08,0.314,1153.9447,0.169564,-403.086277,-403.077371,-403.076426,-403.119775,33.95,-1887.1893918701,-1899.3762441591,-1910.637520673,-1751.96120237 -gdb_106713,CCC12OC1(C)C1OC21,2.49055,1.50409,1.16966,0.5434,74.63,-0.2427,0.0622,0.3049,1137.5491,0.156664,-422.966179,-422.957332,-422.956388,-422.999686,33.325,-1824.0977544831,-1835.433077059,-1846.101985077,-1695.612776697 -gdb_106714,COC12CC1(C)C1CC21,2.41157,1.56849,1.24615,0.9575,83.17,-0.2409,0.0949,0.3357,1129.6157,0.181596,-387.038361,-387.029405,-387.028461,-387.07178,34.348,-2005.7258419701,-2018.7704990621,-2030.62539909,-1864.0707052921 -gdb_106715,COC12CC1(C)C1NC21,2.45837,1.56631,1.25064,2.3106,79.85,-0.225,0.0889,0.314,1109.968,0.170027,-403.073211,-403.06436,-403.063416,-403.106607,33.603,-1878.9903592761,-1891.2117245601,-1902.473628583,-1743.698163858 -gdb_106716,COC12CC1(C)C1OC21,2.47432,1.56879,1.25182,2.5507,75.44,-0.2427,0.0736,0.3162,1092.6832,0.157205,-422.954825,-422.946041,-422.945097,-422.988233,32.934,-1816.9730172971,-1828.34787294,-1839.016780958,-1688.42591612 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-gdb_106729,CCC12CC1(C)C=CC2,2.41959,1.4719,1.10011,0.2122,90.7,-0.2207,0.0255,0.2462,1228.4184,0.205666,-351.167382,-351.15816,-351.157216,-351.200773,36.312,-2223.020913508,-2237.6763862031,-2250.717278241,-2068.2332684781 -gdb_106730,CCC12CC1(C)N=CO2,2.62637,1.49715,1.14911,1.685,78.81,-0.2392,0.0202,0.2594,1149.1585,0.17044,-403.161642,-403.152805,-403.151861,-403.194957,33.675,-1934.481607655,-1946.7117580651,-1957.973662088,-1799.1385840081 -gdb_106731,CCC12CC1(O)C=CC2,2.47721,1.48867,1.11821,1.2254,83.24,-0.2245,0.0211,0.2456,1176.8434,0.181828,-387.090698,-387.081685,-387.08074,-387.124022,35.239,-2038.567780503,-2051.5766695821,-2063.430942101,-1896.8530304701 -gdb_106732,CCC12CC=CC1(C)N2,2.4713,1.49701,1.10374,1.643,87.07,-0.2208,0.0207,0.2415,1204.893,0.194157,-367.209485,-367.200379,-367.199435,-367.24285,35.577,-2100.836753591,-2114.6758370771,-2127.12373311,-1952.410167294 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-gdb_106785,CC12CC1(CO)N=CO2,2.69621,1.48549,1.14691,2.1128,71.49,-0.2447,0.0102,0.2549,1098.5573,0.147433,-439.083241,-439.074776,-439.073831,-439.116343,32.028,-1748.9510416971,-1759.636892458,-1769.712176962,-1626.589296733 -gdb_106786,CC12CC=CC1(CO)N2,2.66737,1.52452,1.15372,0.8717,79.67,-0.2218,0.0138,0.2356,1119.0184,0.17113,-403.130522,-403.121744,-403.1208,-403.163589,34.122,-1914.9535275751,-1927.2207010161,-1938.482605039,-1779.4548816961 -gdb_106787,CC12CC=CC1(CO)O2,2.54479,1.53171,1.11616,2.1975,75.97,-0.245,0.0028,0.2478,1132.593,0.158084,-423.019455,-423.010687,-423.009743,-423.052801,33.533,-1857.5289239671,-1868.9138197541,-1879.5827277721,-1728.9429172321 -gdb_106788,CCC12CC1(C)CC=C2,2.43661,1.45812,1.09546,0.2505,90.98,-0.2207,0.0253,0.246,1235.2691,0.205587,-351.167311,-351.158046,-351.157102,-351.20081,36.364,-2222.976360369,-2237.6048501771,-2250.645742215,-2068.256486311 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-gdb_106793,COC12CC1(C)CC=C2,2.48955,1.5732,1.16744,0.928,84.09,-0.2248,0.0204,0.2452,1148.766,0.181527,-387.081071,-387.072019,-387.071075,-387.1144,34.809,-2032.5267513601,-2045.511167588,-2057.366067616,-1890.815138872 -gdb_106794,COC12CC1(O)CC=C2,2.58759,1.58436,1.19664,2.0254,76.58,-0.2306,0.0143,0.2449,1093.5583,0.157948,-423.003393,-422.994665,-422.993721,-423.036419,33.586,-1847.4498744091,-1858.859870556,-1869.528778574,-1718.6630647941 -gdb_106795,OCC12CC1(O)CC=C2,2.71518,1.55925,1.21247,2.3944,75.97,-0.2227,0.0156,0.2383,1068.2679,0.159348,-423.013651,-423.005366,-423.004422,-423.045973,33.174,-1853.886861731,-1865.574844365,-1876.243752383,-1724.6582857801 -gdb_106796,CC12CC1(CO)CCC2,2.32429,1.44579,1.06933,1.3503,85.73,-0.2531,0.0762,0.3293,1234.8299,0.206384,-388.29723,-388.287902,-388.286958,-388.330824,36.407,-2167.8258493771,-2182.414178609,-2195.455070647,-2012.9095650021 -gdb_106797,CC12CC1(CO)CCO2,2.47217,1.42117,1.08612,0.9586,78.04,-0.2281,0.0752,0.3033,1187.2201,0.182415,-424.217521,-424.20848,-424.207536,-424.250908,34.894,-1981.474501647,-1994.4651929651,-2006.320092993,-1839.543261009 -gdb_106798,CC12CC1(CO)COC2,2.38257,1.46643,1.08874,2.7673,78.72,-0.2469,0.0695,0.3164,1183.7668,0.182427,-424.216805,-424.207677,-424.206733,-424.250384,34.731,-1981.0252052031,-1993.9613032381,-2005.816203266,-1839.2144462931 -gdb_106799,CC12CC1(CO)OCC2,2.37726,1.50191,1.1088,2.5317,78.05,-0.232,0.0803,0.3123,1175.269,0.182565,-424.217691,-424.208666,-424.207722,-424.251144,34.77,-1981.5811781771,-1994.5819096391,-2006.436809667,-1839.6913531331 -gdb_106800,CC12CC1(CO)OCO2,2.54354,1.47485,1.12582,0.9444,70.95,-0.2318,0.0826,0.3145,1130.8936,0.158121,-460.138549,-460.129664,-460.12872,-460.172032,33.459,-1795.5856280501,-1806.896477775,-1817.5653857931,-1666.8295663761 -gdb_106801,CC12CCCC1(CO)N2,2.37702,1.47292,1.07584,2.8009,82.5,-0.2247,0.0673,0.292,1209.6956,0.194869,-404.342529,-404.3333,-404.332355,-404.376131,35.706,-2047.6472082241,-2061.4084805941,-2073.855749118,-1899.1133178881 -gdb_106802,CC12CCCC1(CO)O2,2.41026,1.49836,1.08656,2.0741,77.89,-0.2545,0.0799,0.3345,1185.4841,0.182285,-424.233791,-424.224681,-424.223737,-424.267501,34.94,-1991.6840730771,-2004.6314662741,-2016.4863663021,-1849.9555178461 -gdb_106803,CC12COCC1(CO)N2,2.4289,1.48861,1.09025,4.2626,75.59,-0.233,0.0598,0.2928,1163.0705,0.170736,-440.257663,-440.248597,-440.247653,-440.291304,34.065,-1858.0597965811,-1870.1456199211,-1881.407523944,-1722.6653171961 -gdb_106804,CC12COCC1(CO)O2,2.46643,1.50793,1.09483,2.5368,71.11,-0.2541,0.0715,0.3256,1142.8438,0.158163,-460.147522,-460.138572,-460.137627,-460.181265,33.302,-1801.2162663071,-1812.4863279471,-1823.154608456,-1672.623356973 -gdb_106805,CCC12CC1(C)CCC2,2.3002,1.42715,1.06047,0.1552,92.6,-0.2462,0.0836,0.3298,1292.3799,0.229857,-352.376934,-352.3674,-352.366456,-352.410647,37.689,-2354.174059562,-2370.4108549371,-2384.637738985,-2186.217510658 -gdb_106806,CCC12CC1(C)CCO2,2.3542,1.48874,1.10378,1.2953,85.54,-0.221,0.0836,0.3046,1230.2335,0.205625,-388.296383,-388.287028,-388.286084,-388.330012,36.314,-2167.2943492541,-2181.8657357431,-2194.906627781,-2012.4000276941 -gdb_106807,CCC12CC1(C)COC2,2.35851,1.44635,1.07909,1.662,85.53,-0.246,0.0813,0.3272,1241.3755,0.205899,-388.296822,-388.287485,-388.286541,-388.33048,36.035,-2167.5698257051,-2182.1525073561,-2195.193399394,-2012.6937019061 -gdb_106808,CCC12CC1(C)OCC2,2.44919,1.41428,1.08149,1.31,85.29,-0.2207,0.083,0.3037,1242.5869,0.205625,-388.295806,-388.286461,-388.285516,-388.329429,36.306,-2166.9322765611,-2181.5099381401,-2194.550202669,-2012.0341899471 -gdb_106809,CCC12CC1(C)OCO2,2.51555,1.46819,1.12382,1.095,78.26,-0.2226,0.0841,0.3067,1183.903,0.181249,-424.217946,-424.208741,-424.207797,-424.25158,34.966,-1981.7411929721,-1994.6289728141,-2006.4838728421,-1839.9649470571 -gdb_106810,CCC12CC1(O)CCC2,2.36371,1.44066,1.07888,1.2005,85.29,-0.2477,0.0793,0.3271,1239.6148,0.206093,-388.301597,-388.292305,-388.291361,-388.335122,36.613,-2170.5661811801,-2185.1771007361,-2198.217992774,-2015.6065986841 -gdb_106811,CCC12CC1(O)CCO2,2.40446,1.50404,1.11996,2.1315,78.36,-0.2228,0.0746,0.2974,1179.5972,0.18182,-424.219407,-424.210284,-424.20934,-424.252904,35.239,-1982.6579836211,-1995.5972192011,-2007.452119229,-1840.7957689731 -gdb_106812,CCC12CC1(O)COC2,2.42172,1.45735,1.09601,1.485,78.27,-0.25,0.0697,0.3197,1190.3282,0.182173,-424.219432,-424.210348,-424.209404,-424.252922,34.939,-1982.6736713461,-1995.6373797771,-2007.4922798051,-1840.8070641351 -gdb_106813,CCC12CCCC1(C)O2,2.38724,1.47944,1.07574,1.6916,85.3,-0.2456,0.0855,0.331,1244.1097,0.205408,-388.312263,-388.302797,-388.301853,-388.346209,36.483,-2177.259192174,-2191.7609251641,-2204.801817202,-2022.5637909671 -gdb_106814,CCC12COCC1(C)N2,2.40389,1.46945,1.08132,3.0783,82.27,-0.2297,0.0692,0.2989,1219.4154,0.194263,-404.338727,-404.32944,-404.328496,-404.372469,35.37,-2045.2614190061,-2058.986295854,-2071.434191887,-1896.8153799301 -gdb_106815,CCC12COCC1(C)O2,2.44098,1.49359,1.08721,2.5038,78.42,-0.248,0.0792,0.3273,1199.0377,0.181265,-424.226746,-424.217423,-424.216479,-424.260785,34.855,-1987.2632721721,-2000.077005952,-2011.93190598,-1845.741167402 -gdb_106816,COC12CC1(C)CCC2,2.35532,1.53424,1.12739,0.9596,85.8,-0.2414,0.0875,0.3289,1205.6466,0.205724,-388.292144,-388.282795,-388.28185,-388.325706,36.226,-2164.6343386031,-2179.2094901461,-2192.249754675,-2009.69797394 -gdb_106817,COC12CC1(C)COC2,2.41345,1.55292,1.14636,1.3287,78.76,-0.2482,0.0855,0.3337,1156.3954,0.18182,-424.209693,-424.200526,-424.199581,-424.243268,34.56,-1976.5623611951,-1989.4739863791,-2001.328258898,-1834.749092249 -gdb_106818,COC12CC1(C)OCC2,2.49821,1.5217,1.1493,1.9647,78.6,-0.2235,0.0874,0.3109,1157.5446,0.181427,-424.209367,-424.200177,-424.199233,-424.242917,34.877,-1976.3577932611,-1989.254985738,-2001.109885766,-1834.52883659 -gdb_106819,COC12CC1(O)CCC2,2.45487,1.5394,1.15248,2.2579,78.2,-0.2322,0.0828,0.315,1150.7822,0.182115,-424.215425,-424.206383,-424.205439,-424.248735,35.01,-1980.159242783,-1993.149306592,-2005.00420662,-1838.1796839521 -gdb_106820,COC12CC1(O)COC2,2.51942,1.55585,1.17232,2.5027,71.3,-0.2448,0.0679,0.3126,1102.0338,0.158174,-460.130786,-460.121941,-460.120997,-460.164082,33.353,-1790.7142756831,-1802.0502257681,-1812.719133786,-1661.8408698261 -gdb_106821,OCC12CC1(O)CCC2,2.38983,1.4588,1.08756,0.8871,78.37,-0.249,0.075,0.324,1182.3774,0.182676,-424.221882,-424.212783,-424.211839,-424.25536,35.317,-1984.2110683961,-1997.1653641921,-2009.02026422,-1842.3369310771 -gdb_106822,OCC12CC1(O)CCO2,2.62188,1.56189,1.20138,1.6286,70.4,-0.2226,0.0496,0.2722,1074.7833,0.159202,-460.139939,-460.131469,-460.130525,-460.172562,33.289,-1796.4578655601,-1808.0291315201,-1818.698039538,-1667.162146146 -gdb_106823,OCC12CC1(O)COC2,2.44723,1.47677,1.10513,2.1087,71.43,-0.2512,0.0663,0.3174,1133.1023,0.158738,-460.139416,-460.130534,-460.12959,-460.17287,33.629,-1796.1296783531,-1807.442410605,-1818.111318623,-1667.3554189181 -gdb_106824,CCC12CC1(CC)CC2,2.82589,1.05304,0.89955,0.3164,93.83,-0.2349,0.0859,0.3208,1473.3187,0.228298,-352.345946,-352.335748,-352.334804,-352.381129,38.604,-2334.7288106701,-2350.5489400691,-2364.775824117,-2167.694699996 -gdb_106825,CCC12CC1(CC)OC2,3.14825,1.02997,0.90995,1.7113,86.6,-0.2237,0.0772,0.3009,1433.451,0.20423,-388.263685,-388.253706,-388.252762,-388.298854,37.125,-2146.7760599721,-2160.9558808451,-2173.996772883,-1992.8481022721 -gdb_106826,CCC12CC1(CC2)OC,2.79722,1.13278,0.94942,0.7548,87.06,-0.2385,0.0903,0.3288,1380.7683,0.204335,-388.259729,-388.249764,-388.24882,-388.294755,37.047,-2144.2936343681,-2158.4822403671,-2171.523132405,-1990.2759428811 -gdb_106827,CCC12CC1(CO)CC2,2.85051,1.05369,0.89992,1.6624,86.38,-0.242,0.0787,0.3207,1415.0655,0.205129,-388.267051,-388.257151,-388.256207,-388.302003,37.203,-2148.888255266,-2163.1176493501,-2176.158541388,-1994.8241281131 -gdb_106828,CCC12CC1(CO)CO2,3.18635,1.0287,0.90952,1.58,79.3,-0.2314,0.0691,0.3005,1375.1365,0.181056,-424.184531,-424.174874,-424.17393,-424.219353,35.707,-1960.7729797371,-1973.3771255111,-1985.232025539,-1819.7422145141 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-gdb_106837,OCC12CC1(CO)CC2,2.8869,1.05173,0.8996,1.4667,79.09,-0.2497,0.0717,0.3214,1358.0528,0.181934,-424.187784,-424.178185,-424.177241,-424.222475,35.802,-1962.8142665141,-1975.45480781,-1987.309707838,-1821.701297612 -gdb_106838,OCC12CC1(CO)OC2,2.24391,1.34252,0.99566,1.9174,71.49,-0.2364,0.0554,0.2918,1229.728,0.157862,-460.103225,-460.093876,-460.092932,-460.137798,34.342,-1773.4195001341,-1784.4391856831,-1795.108093701,-1645.3474232701 -gdb_106839,OCC12CCC1(CO)N2,2.91942,1.08394,0.91297,0.7472,75.63,-0.2373,0.0571,0.2943,1323.4764,0.170477,-440.227944,-440.218504,-440.21756,-440.26241,35.062,-1839.4108566101,-1851.2619915841,-1862.523895607,-1704.53407215 -gdb_106840,OCC12CCC1(CO)O2,2.80263,1.14513,0.9381,0.7532,71.71,-0.261,0.0625,0.3235,1285.4792,0.157749,-460.116745,-460.107393,-460.106449,-460.151521,34.314,-1781.9034218141,-1792.921224836,-1803.590132854,-1653.9587292771 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-gdb_106945,OCC12CCC(=O)C1O2,3.98064,1.10672,0.98921,1.7245,68.3,-0.2451,-0.0325,0.2126,1191.4698,0.135479,-458.969218,-458.960969,-458.960025,-459.002473,30.831,-1689.6715214851,-1699.604361446,-1709.087277454,-1574.1433495311 -gdb_106946,OCC12CN1C(=N)OC2,3.99928,1.15309,1.02653,3.5294,69.85,-0.2589,0.0255,0.2843,1162.7149,0.136865,-455.125574,-455.117462,-455.116517,-455.1586,30.33,-1626.91120885,-1636.929390035,-1646.411678534,-1510.879147169 -gdb_106947,OCC12CN1C(=O)CC2,3.756,1.13247,0.99976,3.4465,71.63,-0.2525,-0.0111,0.2414,1196.1559,0.147775,-439.089501,-439.081053,-439.080109,-439.123105,31.542,-1752.879248037,-1763.575766451,-1773.651678464,-1630.8325125911 -gdb_106948,OCC12CN1C(=O)NC2,2.97852,1.28492,1.23913,3.8736,68.18,-0.2573,0.0301,0.2873,1078.2421,0.137564,-455.158101,-455.150039,-455.149095,-455.190962,30.422,-1647.322194093,-1657.371750728,-1666.854666736,-1531.1865934271 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-gdb_106953,OCC12COC(=N)C1O2,4.29616,1.12279,1.00012,2.1275,66.58,-0.2674,0.0001,0.2676,1166.4476,0.124566,-475.009112,-475.00112,-475.000176,-475.042089,29.665,-1566.1011941871,-1575.306123708,-1584.196043711,-1456.775948698 -gdb_106954,OCC12COC(=O)C1N2,4.22013,1.10981,0.99456,2.8096,64.7,-0.2723,-0.0109,0.2614,1163.428,0.125496,-475.030037,-475.022141,-475.021197,-475.062968,29.236,-1579.2318200121,-1588.496990397,-1597.3869104,-1469.877709109 -gdb_106955,OCC12COC(=O)C1O2,4.33366,1.11953,0.99701,3.5913,61.09,-0.2682,-0.0175,0.2508,1146.8246,0.112363,-494.908108,-494.900262,-494.899318,-494.941001,28.734,-1514.9912136461,-1523.399206737,-1531.696130735,-1412.3508215341 -gdb_106956,CC1(C)CC2(CO)CC12,3.22612,1.04738,0.9679,1.4679,86.45,-0.2489,0.0727,0.3215,1358.8626,0.204221,-388.265398,-388.255546,-388.254602,-388.299621,38.019,-2147.8509828891,-2162.1104974051,-2175.151389443,-1993.3294016751 -gdb_106957,CC1(C)CC2(CO)CN12,3.29067,1.08182,0.99404,1.6476,82.3,-0.2327,0.0664,0.2991,1312.6658,0.19269,-404.308378,-404.298704,-404.29776,-404.342486,37.203,-2026.2171483651,-2039.6991792301,-2052.147075263,-1878.0007775831 -gdb_106958,CC1(C)CC2(CO)NC12,3.36916,1.04768,0.97301,2.877,83.31,-0.2239,0.0641,0.288,1337.6353,0.192689,-404.305664,-404.295926,-404.294982,-404.339805,37.316,-2024.514088939,-2037.9559592281,-2050.403855261,-1876.3184259541 -gdb_106959,CC1(C)CC2(CO)OC12,3.46336,1.04946,0.98057,1.8582,78.63,-0.2546,0.072,0.3266,1316.3337,0.180319,-424.194238,-424.184683,-424.183739,-424.228346,36.427,-1966.8642096001,-1979.5323612921,-1991.3872613201,-1825.3854029511 -gdb_106960,CC1(C)OC2(CO)CC12,3.37885,1.12179,1.01089,1.1237,78.62,-0.2314,0.0699,0.3014,1274.7686,0.17993,-424.191268,-424.181622,-424.180678,-424.225401,36.809,-1965.0005078701,-1977.611556243,-1989.466456271,-1823.537388946 -gdb_106961,CC1(O)CC2(CO)CC12,3.35904,1.03472,0.96295,2.2549,78.96,-0.2434,0.069,0.3124,1320.1203,0.180545,-424.193266,-424.183643,-424.182699,-424.227374,36.954,-1966.2542708521,-1978.8797519321,-1990.73465196,-1824.775464203 -gdb_106962,CC1(O)CC2(CO)NC12,3.49522,1.06794,0.99298,0.9933,75.44,-0.2226,0.0555,0.2781,1274.7483,0.169101,-440.234604,-440.224978,-440.224034,-440.268783,36.335,-1843.5900665501,-1855.3244848501,-1866.586388873,-1708.5331870071 -gdb_106963,CC1(O)CC2(CO)OC12,3.59283,1.04667,0.98539,1.6532,71.59,-0.2588,0.0677,0.3265,1270.1923,0.156451,-460.120247,-460.110885,-460.109941,-460.154199,35.416,-1784.1009583321,-1795.1124862641,-1805.7813942821,-1655.639198379 -gdb_106964,CCC12CC(C)(C)C1O2,3.36506,1.05153,0.98578,1.7326,85.98,-0.2425,0.0864,0.3288,1371.1194,0.20341,-388.273798,-388.263894,-388.26295,-388.308126,37.971,-2153.1220584891,-2167.3489425371,-2180.389834575,-1998.6663657201 -gdb_106965,CCC12CC(C)(O)C1N2,3.38937,1.04989,0.98286,2.6559,82.43,-0.2413,0.0692,0.3106,1342.2362,0.192818,-404.320321,-404.310627,-404.309683,-404.354484,37.267,-2033.711488352,-2047.1809690371,-2059.62886507,-1885.5296305651 -gdb_106966,CCC12CC(C)(O)C1O2,3.49041,1.05176,0.98676,3.0256,78.93,-0.242,0.0718,0.3139,1324.932,0.17954,-424.197713,-424.187993,-424.187049,-424.231948,36.913,-1969.0448033751,-1981.6094160821,-1993.46431611,-1827.6456903691 -gdb_106967,CCC12CC1C(C)(C)C2,3.14365,1.04758,0.96967,0.2575,93.29,-0.2413,0.0859,0.3272,1414.877,0.227593,-352.346028,-352.335954,-352.33501,-352.380374,39.356,-2334.780266408,-2350.6782069231,-2364.905090971,-2167.2209307011 -gdb_106968,CCC12CC1C(C)(C)O2,3.01979,1.15236,1.05568,1.4048,86.18,-0.226,0.0852,0.3112,1312.2629,0.203303,-388.272616,-388.262708,-388.261764,-388.306857,38.139,-2152.3803428511,-2166.6047168631,-2179.645608901,-1997.8700567991 -gdb_106969,CCC12CC1C(C)(O)C2,3.26113,1.04912,0.97205,1.4251,86.19,-0.2434,0.0758,0.3191,1366.4186,0.204114,-388.275232,-388.265446,-388.264502,-388.309332,38.125,-2154.0219063951,-2168.3228365051,-2181.363728543,-1999.4231415741 -gdb_106970,COC12CC1C(C)(C)C2,3.28782,1.09836,1.00896,0.8748,86.5,-0.239,0.0895,0.3285,1331.6201,0.203576,-388.259129,-388.249287,-388.248342,-388.293281,37.845,-2143.917128968,-2158.1829185741,-2171.223183103,-1989.3509946151 -gdb_106971,COC12CC1C(C)(O)C2,3.41269,1.10092,1.01264,1.4902,79.4,-0.2388,0.0744,0.3132,1282.9737,0.180044,-424.187923,-424.178355,-424.177411,-424.221884,36.628,-1962.9014902651,-1975.5614843401,-1987.416384368,-1821.330439793 -gdb_106972,CC1=CCC2(CO)CC12,3.86775,1.04762,0.9362,1.7043,84.51,-0.221,0.0262,0.2472,1326.6875,0.182694,-387.093549,-387.084584,-387.08364,-387.126969,34.637,-2040.3568086621,-2053.3958181731,-2065.250718201,-1898.702299493 -gdb_106973,CC1=CCC2(CO)NC12,4.00323,1.05568,0.94026,1.5523,81.08,-0.2275,0.0197,0.2472,1305.0946,0.171089,-403.132942,-403.124072,-403.123128,-403.166317,33.92,-1916.4720993551,-1928.6815419681,-1939.943445991,-1781.1667262481 -gdb_106974,CC1=CCC2(CO)OC12,4.15104,1.06428,0.94626,1.9314,76.92,-0.2365,0.0073,0.2438,1284.2665,0.158399,-423.019053,-423.010258,-423.009314,-423.052631,33.174,-1857.2766653491,-1868.6446183931,-1879.3135264111,-1728.8362407021 -gdb_106975,CCC12CC1C(C)=CC2,3.81355,1.04622,0.93478,0.2257,91.83,-0.2152,0.0317,0.2469,1385.1842,0.205803,-351.171495,-351.162209,-351.161265,-351.205179,36.105,-2225.601858025,-2240.2171701441,-2253.258062182,-2070.998073132 -gdb_106976,CCC12CC=C(C)C1N2,3.9631,1.05371,0.93963,1.4775,87.99,-0.2187,0.0174,0.2361,1361.1848,0.194581,-367.215403,-367.206245,-367.2053,-367.249053,35.259,-2104.550351853,-2118.3568048711,-2130.804073395,-1956.3026056211 -gdb_106977,CCC12CC=C(C)C1O2,4.07216,1.06082,0.94373,1.6826,84.27,-0.2313,0.0132,0.2445,1343.4045,0.181522,-387.097602,-387.088472,-387.087528,-387.131298,34.729,-2042.9001026391,-2055.8355731651,-2067.690473193,-1901.4187859541 -gdb_106978,CCC12CN=C(N)C1O2,4.22637,1.08908,0.96995,1.9039,76.87,-0.2286,0.0178,0.2464,1266.1842,0.159905,-419.211282,-419.202651,-419.201707,-419.244449,33.138,-1817.026983071,-1828.4972200821,-1839.1661281,-1687.968462059 -gdb_106979,COC12CC1C(C)=CC2,3.91489,1.10151,0.97791,0.9222,85.06,-0.22,0.0275,0.2475,1301.3498,0.181666,-387.084478,-387.07542,-387.074476,-387.117914,34.644,-2034.664674523,-2047.6453256971,-2059.500225725,-1893.020205498 -gdb_106980,NC1=NCC2(CO)OC12,4.3133,1.09113,0.97152,2.8773,69.6,-0.2331,0.0118,0.2449,1208.8338,0.136719,-455.131917,-455.123611,-455.122667,-455.164923,31.631,-1630.891498437,-1640.787942876,-1650.270858884,-1514.846886576 -gdb_106981,CC1C2CC2(CO)C1=O,2.80378,1.34026,1.05157,3.1995,76.35,-0.2417,-0.0155,0.2263,1189.9035,0.158313,-423.017573,-423.008532,-423.007588,-423.051427,33.634,-1856.3479520291,-1867.5615378591,-1878.230445877,-1728.0807198661 -gdb_106982,CC1C2NC2(CO)C1=O,2.97587,1.2532,0.98319,3.6298,72.85,-0.2332,-0.0175,0.2157,1218.6285,0.146523,-439.051743,-439.042695,-439.041751,-439.08562,33.18,-1729.185763215,-1739.505776229,-1749.581688242,-1607.310337726 -gdb_106983,CC1C2OC2(CO)C1=O,2.92785,1.33526,1.04813,1.9605,68.9,-0.2435,-0.0337,0.2097,1159.7261,0.133642,-458.933884,-458.924918,-458.923973,-458.967911,32.421,-1667.4991184791,-1676.982034487,-1686.464322986,-1552.455383473 -gdb_106984,CC1N2CC2(CO)C1=O,2.65968,1.3517,1.12314,3.2348,72.74,-0.2432,-0.0246,0.2186,1152.029,0.146299,-439.054198,-439.045203,-439.044259,-439.088152,32.965,-1730.72629781,-1741.0795688011,-1751.155480814,-1608.899190514 -gdb_106985,CCC12CC1C(C)C2=O,2.91381,1.24874,1.00474,2.9341,83.66,-0.2315,-0.0066,0.225,1278.3435,0.181289,-387.096018,-387.086506,-387.085562,-387.130422,35.336,-2041.9061283831,-2054.6018904711,-2066.456790499,-1900.8690880701 -gdb_106986,CCC12CC1C(O)C2=O,2.9453,1.26738,1.01645,1.9747,76.39,-0.2279,-0.0152,0.2127,1218.9429,0.157757,-423.018878,-423.009607,-423.008663,-423.053151,34.069,-1857.166851274,-1868.2361100341,-1878.9050180521,-1729.1625453821 -gdb_106987,CCC12CC1N(C)C2=O,3.03061,1.27105,1.0155,3.3602,80.69,-0.2303,0.0162,0.2465,1247.7261,0.170035,-403.150254,-403.140837,-403.139892,-403.184642,34.305,-1927.3355351631,-1939.201730353,-1950.463006867,-1792.6658286731 -gdb_106988,CCC12CN1C(C)C2=O,2.96468,1.2737,1.0157,1.8356,80.27,-0.2362,-0.0195,0.2167,1249.3853,0.169503,-403.134332,-403.124946,-403.124001,-403.168636,34.534,-1917.344336865,-1929.2299848341,-1940.491261348,-1782.621919619 -gdb_106989,CCC12NC1C(C)C2=O,2.92808,1.26655,1.02067,3.472,80.13,-0.2293,-0.0135,0.2158,1251.013,0.169581,-403.131661,-403.122247,-403.121303,-403.165989,34.688,-1915.668260326,-1927.5363380431,-1938.798242066,-1780.9609032961 -gdb_106990,CCC12NC1C(O)C2=O,2.95486,1.28333,1.03201,4.357,72.46,-0.2263,-0.0253,0.201,1192.3549,0.146514,-439.05472,-439.045776,-439.044832,-439.088682,33.023,-1731.053857508,-1741.439131458,-1751.515043471,-1609.231770284 -gdb_106991,CCC12OC1C(C)C2=O,2.95662,1.27792,1.03347,2.6083,76.29,-0.236,-0.0243,0.2117,1228.7198,0.15684,-423.015273,-423.005944,-423.005,-423.049625,33.955,-1854.9046813291,-1865.937544567,-1876.606452585,-1726.949948648 -gdb_106992,CCC12OC1C(O)C2=O,3.05764,1.27384,1.02773,2.4201,69.06,-0.2369,-0.0343,0.2026,1182.9599,0.132907,-458.932576,-458.923316,-458.922372,-458.967097,32.856,-1666.6783367071,-1675.9767650691,-1685.459681077,-1551.9445911471 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-gdb_106997,OCC12CC1C(O)C2=O,3.00222,1.29835,1.02814,2.3714,69.21,-0.2373,-0.0259,0.2114,1153.4489,0.134774,-458.939039,-458.930169,-458.929225,-458.97304,32.376,-1670.7339273741,-1680.277084246,-1689.760000254,-1555.6738771341 -gdb_106998,OCC12NC1C(O)C2=O,2.97511,1.29465,0.999,4.665,65.63,-0.2271,-0.0255,0.2016,1154.2953,0.123226,-474.975299,-474.966613,-474.965669,-475.008928,31.626,-1544.8832323701,-1553.6526706451,-1562.542590648,-1435.967122749 -gdb_106999,OCC12OC1C(O)C2=O,2.96822,1.33799,1.05535,1.9295,61.52,-0.2402,-0.0459,0.1943,1107.574,0.110376,-494.854373,-494.845809,-494.844865,-494.888163,30.886,-1481.2720175311,-1489.22945916,-1497.526383158,-1379.1945009921 -gdb_107000,CC1C(C)C2(CO)CN12,2.8198,1.24319,1.02826,2.6774,81.55,-0.234,0.0769,0.3109,1263.7584,0.193886,-404.307732,-404.298247,-404.297302,-404.341535,36.289,-2025.8117775511,-2039.4124076171,-2051.859676141,-1877.4040165241 -gdb_107001,CC1C(O)C2(CO)CN12,2.94658,1.24636,1.04552,1.9801,75.06,-0.2335,0.0585,0.292,1213.2661,0.169595,-440.230681,-440.221038,-440.220094,-440.265169,35.671,-1841.1283487431,-1852.8520993901,-1864.114003413,-1706.265369481 -gdb_107002,CC1C(O)C2CC12CO,2.83902,1.20946,1.01275,1.8035,77.96,-0.2516,0.0609,0.3125,1244.0058,0.18153,-424.192567,-424.182899,-424.181955,-424.226862,36.382,-1965.8156420611,-1978.4128852361,-1990.267785264,-1824.454179595 -gdb_107003,CC1C(O)C2NC12CO,2.8929,1.25777,1.04481,2.2095,74.59,-0.242,0.0563,0.2982,1198.9126,0.170486,-440.235608,-440.226312,-440.225368,-440.269568,35.102,-1844.2200855861,-1856.161581856,-1867.423485879,-1709.025781572 -gdb_107004,CC1C(O)C2OC12CO,2.95229,1.27103,1.05943,1.2559,70.71,-0.2525,0.0614,0.3139,1175.1132,0.157595,-460.1202,-460.110923,-460.109978,-460.154382,34.468,-1784.0714654091,-1795.136331606,-1805.804612115,-1655.754032526 -gdb_107005,CC1C2CC2(CO)C1C,2.54668,1.21394,1.08522,1.307,85.87,-0.2426,0.0738,0.3164,1281.8011,0.20481,-388.264138,-388.254207,-388.253263,-388.298484,37.742,-2147.0603215491,-2161.2702628541,-2174.311154892,-1992.615923942 -gdb_107006,CC1C2CC2(CO)C1O,2.66661,1.21743,1.10761,0.8433,79.11,-0.2426,0.0733,0.3159,1229.5672,0.181193,-424.192006,-424.182241,-424.181296,-424.226356,36.537,-1965.4636095121,-1977.9999843141,-1989.854256833,-1824.1366600411 -gdb_107007,CC1C2NC2(CO)C1C,2.93687,1.18986,0.99619,2.2145,81.99,-0.2221,0.0598,0.2818,1289.6169,0.193842,-404.306987,-404.297371,-404.296427,-404.340947,36.681,-2025.344283346,-2038.8627097331,-2051.310605766,-1877.0350412321 -gdb_107008,CC1C2NC2(CO)C1O,3.11447,1.18388,1.01246,2.8062,74.75,-0.2351,0.054,0.2891,1237.9923,0.170778,-440.237025,-440.227805,-440.226861,-440.270788,34.942,-1845.1092658391,-1857.098452793,-1868.360356816,-1709.791342552 -gdb_107009,CC1C2OC2(CO)C1C,2.74384,1.21909,1.07464,1.4949,78.57,-0.246,0.0628,0.3088,1245.5429,0.180266,-424.190593,-424.180727,-424.179783,-424.225206,36.413,-1964.576939295,-1977.049935688,-1988.904835716,-1823.415024691 -gdb_107010,CC1C2OC2(CO)C1O,2.87912,1.21455,1.09445,1.7878,71.42,-0.2462,0.0566,0.3028,1196.8294,0.157281,-460.118292,-460.108848,-460.107904,-460.152594,34.709,-1782.8741782371,-1793.8342504311,-1804.503158449,-1654.6320464341 -gdb_107011,CCC12CC1C(C)C2C,2.76089,1.19573,0.99894,0.3143,92.61,-0.2406,0.0793,0.3199,1356.8963,0.228132,-352.343094,-352.332912,-352.331968,-352.377696,39.074,-2332.9391550021,-2348.7693245451,-2362.996208593,-2165.5404615991 -gdb_107012,CCC12CC1C(C)C2O,2.89196,1.21655,1.02658,1.3179,85.94,-0.2421,0.0709,0.313,1297.5157,0.204518,-388.271219,-388.261182,-388.260238,-388.30589,37.847,-2151.503712778,-2165.6471381291,-2178.688030167,-1997.263255596 -gdb_107013,CCC12CC1C(O)C2C,2.80271,1.21629,1.013,1.4177,85.56,-0.2421,0.0701,0.3122,1295.9462,0.204654,-388.270445,-388.260493,-388.259548,-388.304957,37.77,-2151.0180208121,-2165.2147844281,-2178.255048957,-1996.6777896991 -gdb_107014,CCC12CC1C(O)C2O,2.98002,1.22026,1.03791,2.1675,78.02,-0.2508,0.0668,0.3176,1240.0644,0.181627,-424.20074,-424.191251,-424.190307,-424.234928,35.992,-1970.9442731181,-1983.6538404041,-1995.5087404321,-1829.5156671891 -gdb_107015,CCC12CN1C(C)C2O,2.91103,1.24305,1.04166,1.8474,82.25,-0.2254,0.0625,0.2879,1267.4122,0.192817,-404.31105,-404.301124,-404.30018,-404.345696,37.065,-2027.8938524131,-2041.2177510101,-2053.665647043,-1880.015081473 -gdb_107016,CCC12NC1C(C)C2O,3.00727,1.22967,1.04746,2.5986,82.03,-0.2311,0.0694,0.3005,1262.8004,0.193806,-404.316054,-404.306439,-404.305495,-404.350287,36.483,-2031.033907449,-2044.5529613451,-2057.000857378,-1882.895975292 -gdb_107017,CCC12NC1C(O)C2C,2.85615,1.24733,1.03933,2.8377,81.64,-0.2317,0.0674,0.2991,1255.6647,0.19375,-404.315101,-404.305513,-404.304569,-404.349306,36.503,-2030.4358913721,-2043.9718880111,-2056.419784044,-1882.280388963 -gdb_107018,CCC12NC1C(O)C2O,2.98563,1.26178,1.06293,3.622,74.42,-0.2324,0.0594,0.2918,1201.1232,0.170403,-440.241881,-440.232526,-440.231582,-440.276266,35.101,-1848.156449543,-1860.0609227821,-1871.322826805,-1713.2288368541 -gdb_107019,CCC12OC1C(C)C2C,2.8869,1.23535,1.03381,1.7141,85.36,-0.2424,0.0796,0.322,1294.8344,0.203921,-388.271753,-388.261778,-388.260834,-388.30633,37.591,-2151.838802584,-2166.021133493,-2179.062025531,-1997.539359556 -gdb_107020,CCC12OC1C(C)C2O,3.03885,1.25147,1.06046,1.8387,78.23,-0.2446,0.0743,0.3189,1237.3159,0.180881,-424.200585,-424.191007,-424.190062,-424.234865,35.91,-1970.8470092231,-1983.5007282081,-1995.355000727,-1829.476134122 -gdb_107021,CCC12OC1C(O)C2C,2.90841,1.2618,1.05164,2.1479,77.84,-0.2457,0.0744,0.32,1231.7214,0.180852,-424.199478,-424.189928,-424.188984,-424.233787,35.91,-1970.1523567601,-1982.823645997,-1994.678546025,-1828.79967942 -gdb_107022,CCC12OC1C(O)C2O,2.9391,1.312,1.09233,2.2049,70.74,-0.2484,0.0668,0.3153,1167.136,0.157802,-460.125567,-460.11654,-460.115596,-460.159334,34.004,-1787.4393062121,-1798.6610496591,-1809.329957677,-1658.861457094 -gdb_107023,COC12CC1C(C)C2C,2.83199,1.25275,1.04276,0.8744,85.63,-0.2392,0.0793,0.3185,1278.7228,0.203992,-388.256499,-388.246514,-388.24557,-388.290963,37.613,-2142.2667802981,-2156.442836117,-2169.483728155,-1987.896428753 -gdb_107024,COC12CC1C(C)C2O,2.963,1.27277,1.0695,1.1643,78.95,-0.2387,0.0686,0.3073,1221.6743,0.180456,-424.184232,-424.174432,-424.173487,-424.218658,36.365,-1960.5853545461,-1973.0997665331,-1984.954039052,-1819.3060957591 -gdb_107025,COC12CC1C(O)C2C,2.8726,1.27754,1.05928,1.5389,78.6,-0.2376,0.0667,0.3043,1217.8368,0.180597,-424.183306,-424.173598,-424.172654,-424.217602,36.257,-1960.0042812121,-1972.5764240271,-1984.431324055,-1818.643446255 -gdb_107026,COC12CC1C(O)C2O,3.01209,1.29123,1.08202,0.8678,71.44,-0.2334,0.0575,0.2909,1163.9391,0.157569,-460.112512,-460.103218,-460.102274,-460.146584,34.543,-1779.2471762171,-1790.3013747611,-1800.970282779,-1650.860717344 -gdb_107027,COC12CC1N(C)C2C,2.94534,1.27449,1.06477,1.7561,82.71,-0.1986,0.0772,0.2759,1242.0553,0.1921,-404.287389,-404.27756,-404.276616,-404.321648,36.795,-2013.0463619641,-2026.4311289341,-2038.879024967,-1864.9247450411 -gdb_107028,OCC12CC1C(O)C2O,2.97857,1.2397,1.04522,0.5127,71.1,-0.2516,0.0552,0.3068,1181.3698,0.158431,-460.120693,-460.111468,-460.110524,-460.154778,34.613,-1784.3808273461,-1795.4783240111,-1806.147232029,-1656.0025260901 -gdb_107029,OCC12NC1C(O)C2O,2.9758,1.29325,1.07295,3.2077,67.36,-0.2501,0.0584,0.3085,1141.1179,0.147197,-476.161438,-476.152553,-476.151609,-476.195217,33.303,-1661.344510207,-1671.766179679,-1681.842091692,-1539.151565164 -gdb_107030,OCC12OC1C(O)C2O,3.03598,1.29419,1.08105,2.5809,63.65,-0.2565,0.057,0.3135,1124.7398,0.134397,-496.043976,-496.035187,-496.034242,-496.077806,32.638,-1599.9069865441,-1609.500344136,-1618.982632635,-1484.4836085931 -gdb_107031,CC1C=CC2(CO)CC12,3.91008,1.07962,0.96356,1.485,84.29,-0.2245,0.0233,0.2479,1298.4274,0.182626,-387.08477,-387.075808,-387.074864,-387.118201,34.619,-2034.8479071511,-2047.8887991891,-2059.743699217,-1893.2003005811 -gdb_107032,CC1C=CC2(CO)CN12,3.95493,1.12564,0.99782,0.7276,80.53,-0.2177,0.0147,0.2325,1248.8094,0.170802,-403.123428,-403.1146,-403.113656,-403.156774,33.815,-1910.5019787291,-1922.7377767201,-1933.999680743,-1775.1784078611 -gdb_107033,CC1C=CC2(CO)NC12,3.52695,1.18352,1.00344,1.2259,80.12,-0.2266,0.0136,0.2402,1238.1045,0.171226,-403.126492,-403.11753,-403.116586,-403.160104,33.945,-1912.4246663051,-1924.5763780901,-1935.838282113,-1777.2680128311 -gdb_107034,CC1C=CC2(CO)OC12,3.97674,1.1245,1.00042,1.977,76.25,-0.2469,-0.0005,0.2464,1234.8973,0.158752,-423.013184,-423.004546,-423.003601,-423.046532,32.893,-1853.5938150281,-1865.0602869851,-1875.7285674941,-1725.0090633111 -gdb_107035,CCC12CC1C(C)C=C2,3.83298,1.07063,0.95735,0.2436,91.27,-0.2228,0.0226,0.2454,1360.5546,0.205978,-351.164314,-351.155108,-351.154164,-351.197909,35.985,-2221.095715896,-2235.7612287351,-2248.802120773,-2066.436082702 -gdb_107036,CCC12CC1C(O)C=C2,3.9016,1.07412,0.96224,1.8277,83.48,-0.2308,0.0084,0.2392,1302.8916,0.182586,-387.088095,-387.079144,-387.0782,-387.121513,34.74,-2036.9343745761,-2049.9821692131,-2061.837069241,-1895.2786103891 -gdb_107037,CCC12NC1C(C)C=C2,3.87144,1.09865,0.97854,1.576,87.65,-0.2259,0.0176,0.2435,1323.4473,0.194531,-367.205382,-367.196295,-367.195351,-367.23895,35.187,-2098.262084164,-2112.1130903211,-2124.560986354,-1949.962882194 -gdb_107038,CCC12NC1C(O)C=C2,3.89248,1.12161,0.99895,2.857,79.64,-0.2323,0.0044,0.2367,1253.4109,0.171641,-403.130995,-403.122403,-403.121458,-403.164131,33.451,-1915.250339332,-1927.6342294471,-1938.895505961,-1779.794991574 -gdb_107039,CCC12OC1C(C)C=C2,3.90311,1.11874,0.99696,1.6679,83.66,-0.2407,0.0048,0.2455,1294.1716,0.181847,-387.091591,-387.082596,-387.081652,-387.125121,34.471,-2039.12814604,-2052.1483302811,-2064.003230309,-1897.542662861 -gdb_107040,CCC12OC1C(O)C=C2,3.93399,1.13819,1.01504,2.3576,75.76,-0.2489,-0.0094,0.2395,1227.942,0.158787,-423.014724,-423.006159,-423.005215,-423.047912,32.881,-1854.5601788881,-1866.0724590021,-1876.74136702,-1725.875025731 -gdb_107041,COC12CC1C(C)C=C2,3.93505,1.13138,1.00298,0.9294,84.27,-0.2271,0.0176,0.2447,1274.1435,0.181943,-387.076539,-387.067591,-387.066647,-387.109873,34.439,-2029.6828805721,-2042.7325577361,-2054.587457764,-1887.9744056291 -gdb_107042,COC12CC1C(O)C=C2,3.99095,1.15094,1.01756,1.4015,76.89,-0.2321,0.0059,0.238,1210.6581,0.158358,-422.997488,-422.98875,-422.987805,-423.030726,33.244,-1843.744433764,-1855.1481548211,-1865.81643533,-1715.090656057 -gdb_107043,OCC12CC1C(O)C=C2,3.97907,1.08423,0.96913,2.1839,76.58,-0.2332,0.009,0.2422,1240.347,0.159231,-423.008604,-422.9999,-422.998956,-423.04184,33.368,-1850.7198238081,-1862.1448801711,-1872.813788189,-1722.0647910831 -gdb_107044,OCC12NC1C(O)C=C2,3.58867,1.22675,1.03443,4.0269,72.53,-0.2307,0.004,0.2347,1160.6505,0.148414,-439.053113,-439.044796,-439.043852,-439.085864,32.057,-1730.045450545,-1740.824172638,-1750.900084651,-1607.4634499221 -gdb_107045,OCC12OC1C(O)C=C2,4.01843,1.14201,1.01625,1.0076,68.5,-0.2555,-0.0144,0.2412,1170.8337,0.135658,-458.935951,-458.927738,-458.926793,-458.96891,31.334,-1668.7961795821,-1678.751609867,-1688.233898366,-1553.082264964 -gdb_107046,CC1CCC2(CO)CC12,3.68137,1.03959,0.92815,1.403,85.65,-0.2575,0.0769,0.3344,1363.3571,0.206523,-388.295628,-388.286336,-388.285392,-388.329374,36.093,-2166.8205799591,-2181.4314995151,-2194.472391553,-2011.999676952 -gdb_107047,CC1CCC2(CO)CN12,3.67698,1.08107,0.95774,1.8132,81.56,-0.2315,0.0738,0.3052,1314.338,0.194995,-404.336601,-404.327539,-404.326594,-404.370127,35.19,-2043.927334872,-2057.7934012451,-2070.240669769,-1895.3457538521 -gdb_107048,CC1CCC2(CO)NC12,3.77483,1.05818,0.94151,2.7298,82.44,-0.2298,0.0668,0.2967,1333.0122,0.195162,-404.339514,-404.330342,-404.329398,-404.373241,35.284,-2045.7552685891,-2059.5523089721,-2072.000205005,-1897.2998168781 -gdb_107049,CC1CCC2(CO)OC12,3.79891,1.07497,0.95601,1.9022,77.89,-0.2569,0.08,0.3369,1304.8028,0.182723,-424.228281,-424.219281,-424.218336,-424.261998,34.387,-1988.2264984871,-2001.2429176741,-2013.0971901931,-1846.5023358191 -gdb_107050,CC1COC2(CO)CC12,3.85205,1.08448,0.9679,2.5388,77.96,-0.235,0.0831,0.3182,1291.1041,0.182732,-424.215483,-424.206505,-424.205561,-424.249068,34.455,-1980.1956383051,-1993.22586269,-2005.080762718,-1838.3886444491 -gdb_107051,CC1OCC2(CO)CC12,3.91177,1.06573,0.95729,2.5857,78.99,-0.247,0.0701,0.3172,1299.2733,0.182457,-424.219309,-424.210242,-424.209298,-424.252945,34.504,-1982.5964877391,-1995.570863823,-2007.425763851,-1840.821496842 -gdb_107052,CC1OCC2(CO)NC12,3.97394,1.08581,0.9695,3.9862,75.9,-0.2368,0.0595,0.2963,1270.9893,0.170939,-440.258924,-440.24996,-440.249016,-440.292585,33.706,-1858.8510854301,-1871.000914688,-1882.262818711,-1723.469156225 -gdb_107053,CC1OCC2(CO)OC12,4.01104,1.09886,0.98223,2.0741,71.44,-0.2552,0.0699,0.3251,1245.6387,0.158438,-460.146346,-460.137543,-460.136599,-460.180023,32.835,-1800.4783157231,-1811.8406211861,-1822.509529204,-1671.8439907951 -gdb_107054,CCC12CC1C(C)CC2,3.61057,1.03341,0.92352,0.2198,92.53,-0.2521,0.0859,0.338,1424.8617,0.229982,-352.375117,-352.365623,-352.364678,-352.408985,37.383,-2353.033875709,-2369.2957714441,-2383.522027983,-2185.1745907 -gdb_107055,CCC12CC1C(C)CO2,3.79032,1.07871,0.966,1.2911,85.43,-0.2239,0.0862,0.3102,1350.7606,0.205782,-388.2941,-388.28478,-388.283836,-388.327894,36.002,-2165.8617462071,-2180.4550955111,-2193.495987549,-2011.0709636321 -gdb_107056,CCC12CC1C(C)OC2,3.83403,1.05793,0.95169,1.4979,85.79,-0.2463,0.0881,0.3344,1360.9173,0.205905,-388.299033,-388.289751,-388.288807,-388.332799,35.815,-2168.9572481041,-2183.5744427501,-2196.615334788,-2014.1488952771 -gdb_107057,CCC12CC1C(O)CC2,3.67481,1.04201,0.92893,1.4501,85.29,-0.2513,0.0769,0.3282,1364.8806,0.206538,-388.298375,-388.289132,-388.288188,-388.332079,36.139,-2168.5443471821,-2183.1860146791,-2196.226906717,-2013.6970887971 -gdb_107058,CCC12CC1C(O)CO2,3.85078,1.09043,0.97303,1.2098,78.32,-0.229,0.066,0.295,1290.6144,0.182164,-424.216036,-424.206921,-424.205977,-424.249743,34.825,-1980.542650782,-1993.4869064341,-2005.3418064621,-1838.8122130241 -gdb_107059,CCC12CCC(C)C1O2,3.74323,1.06884,0.95108,1.7168,85.3,-0.2497,0.089,0.3387,1366.2183,0.205771,-388.306749,-388.297374,-388.29643,-388.340757,35.962,-2173.7991075481,-2188.3579438571,-2201.398835895,-2019.1426118991 -gdb_107060,CCC12CCC(O)C1N2,3.7553,1.05904,0.94137,2.8631,81.67,-0.2396,0.0675,0.3071,1335.2419,0.195183,-404.342934,-404.333792,-404.332848,-404.376652,35.308,-2047.9013493691,-2061.7172150221,-2074.165111055,-1899.4402500771 -gdb_107061,CCC12CCC(O)C1O2,3.79403,1.07617,0.95742,2.038,77.53,-0.2473,0.0788,0.3261,1306.4923,0.182491,-424.230585,-424.221553,-424.220609,-424.264395,34.559,-1989.6722792231,-2002.6686181221,-2014.5235181501,-1848.0064748921 -gdb_107062,CCC12COC(C)C1N2,3.94247,1.07157,0.9638,1.1822,82.11,-0.2426,0.0881,0.3307,1332.0103,0.194705,-404.343887,-404.334745,-404.3338,-404.377632,34.887,-2048.4993654461,-2062.315231099,-2074.762499623,-1900.055208897 -gdb_107063,CCC12COC(C)C1O2,3.93295,1.09549,0.97992,2.2118,78.72,-0.2499,0.0832,0.3331,1304.1134,0.181521,-424.225435,-424.216261,-424.215316,-424.259413,34.397,-1986.4406078731,-1999.347840494,-2011.202113013,-1844.880225054 -gdb_107064,COC12CC1C(C)CC2,3.69386,1.08921,0.96646,0.9352,85.69,-0.242,0.0873,0.3294,1338.3808,0.205929,-388.288809,-388.279545,-388.278601,-388.322426,35.898,-2162.5415960881,-2177.1700858961,-2190.210977934,-2007.63974442 -gdb_107065,COC12CC1C(C)OC2,3.93704,1.11272,0.99475,1.1069,78.95,-0.2475,0.0869,0.3344,1277.1591,0.181783,-424.210712,-424.201637,-424.200693,-424.244285,34.369,-1977.2017928661,-1990.1711488781,-2002.026048906,-1835.3872689021 -gdb_107066,COC12CC1C(O)CC2,3.76118,1.09917,0.97264,1.7288,78.5,-0.2444,0.0746,0.319,1279.1724,0.182452,-424.212023,-424.203002,-424.202058,-424.245499,34.662,-1978.0244571651,-1991.0276986631,-2002.882598691,-1836.1490648281 -gdb_107067,OCC12CC1C(O)CC2,3.73102,1.04407,0.93038,1.3284,77.93,-0.2573,0.0716,0.3288,1305.1221,0.183313,-424.220557,-424.211611,-424.210667,-424.253998,34.733,-1983.3796189711,-1996.4299236441,-2008.284823672,-1841.4822638191 -gdb_107068,OCC12CC1C(O)CO2,3.91622,1.09608,0.9747,2.7882,70.92,-0.2399,0.0579,0.2978,1231.401,0.159065,-460.137091,-460.128309,-460.127365,-460.170603,33.293,-1794.6707199281,-1806.0462030801,-1816.715111098,-1665.9328560151 -gdb_107069,OCC12CCC(O)C1N2,3.79473,1.06728,0.9487,2.9319,74.17,-0.2465,0.0624,0.3089,1271.7117,0.172094,-440.26566,-440.256849,-440.255905,-440.299284,33.73,-1863.0779860541,-1875.323824189,-1886.585728212,-1727.672839016 -gdb_107070,OCC12CCC(O)C1O2,3.85984,1.08037,0.96085,0.578,70.23,-0.2552,0.0728,0.3281,1246.797,0.159397,-460.151785,-460.143121,-460.142177,-460.185289,33.009,-1803.8913371741,-1815.3408663881,-1826.0097744061,-1675.1484531891 -gdb_107071,CCC12CC1C(O2)=NC,3.40642,1.05065,0.89387,2.5154,83.87,-0.2449,0.027,0.2719,1386.0093,0.169476,-403.126957,-403.117554,-403.11661,-403.161473,34.431,-1912.7164579901,-1924.5914383061,-1935.853342329,-1778.1270726521 -gdb_107072,CN=C1OC2(CO)CC12,3.46314,1.04988,0.89202,0.8219,76.51,-0.2516,0.0193,0.271,1332.0233,0.146183,-439.046255,-439.037141,-439.036197,-439.080695,32.997,-1725.741993823,-1736.020591243,-1746.096503256,-1604.219855901 -gdb_107073,CCC12CC(C#C)C1N2,4.41577,0.92676,0.90377,1.3452,85.84,-0.249,0.0433,0.2923,1383.6133,0.170012,-365.945516,-365.936365,-365.935421,-365.979525,34.725,-1935.5364502841,-1947.5701903771,-1958.8320944,-1800.8849415551 -gdb_107074,CCC12CC(C#C)C1O2,4.58296,0.92357,0.90359,2.1387,82.45,-0.2449,0.0452,0.2901,1373.1393,0.156947,-385.82513,-385.816,-385.815056,-385.859161,34.272,-1872.2640903051,-1883.4224553431,-1894.091363361,-1744.363950907 -gdb_107075,CCC12CC(C#N)C1N2,4.46012,0.92779,0.90183,4.1564,80.44,-0.2697,0.023,0.2926,1356.7777,0.159744,-382.053232,-382.044446,-382.043501,-382.08709,32.627,-1854.525038384,-1865.8986390091,-1876.566919518,-1726.1561497631 -gdb_107076,CCC12CC(C#N)C1O2,4.58314,0.92953,0.90902,5.4401,77.01,-0.2697,0.0244,0.2941,1340.0713,0.146794,-401.933059,-401.924319,-401.923374,-401.966889,32.103,-1791.3863378221,-1801.9002511171,-1811.975535621,-1669.7374430821 -gdb_107077,CCC12CC1C(C2)C#C,3.41675,0.98575,0.89047,0.8591,89.47,-0.2447,0.0521,0.2968,1404.9504,0.18126,-349.899971,-349.890696,-349.889751,-349.934057,35.65,-2055.560724223,-2068.4058334531,-2080.260105972,-1914.5801597201 -gdb_107078,CCC12CC1C(C2)C#N,3.4324,0.98891,0.8932,4.2332,83.96,-0.2686,0.0323,0.3009,1374.6036,0.171089,-366.008667,-365.999764,-365.99882,-366.042595,33.494,-1975.1642711431,-1987.3536334681,-1998.615537491,-1840.4619341851 -gdb_107079,CCC12CC1C(N2)C#N,3.35928,1.03551,0.91829,4.8258,80.52,-0.2495,0.019,0.2685,1330.1166,0.159526,-382.044944,-382.036177,-382.035233,-382.078729,32.893,-1849.324243792,-1860.7097670881,-1871.378675106,-1720.9095470141 -gdb_107080,CCC12CC1C(O2)C#C,3.13401,1.11992,0.96102,1.6359,82.16,-0.2385,0.024,0.2625,1296.432,0.15693,-385.816914,-385.807856,-385.806912,-385.850851,34.243,-1867.1084763611,-1878.3120220471,-1888.980930065,-1739.1493511171 -gdb_107081,CCC12CC1C(O2)C#N,3.12803,1.12949,0.96781,4.2351,76.77,-0.2602,0.0027,0.263,1265.1565,0.146673,-401.922493,-401.913807,-401.912862,-401.956219,32.165,-1784.756077728,-1795.3038765091,-1805.379161013,-1663.041922052 -gdb_107082,CCC12CN1C(C2)C#C,3.51933,1.00459,0.91064,1.9051,86,-0.2354,0.0349,0.2704,1368.2267,0.169508,-365.937848,-365.928712,-365.927768,-365.971835,34.821,-1930.724711272,-1942.7678640001,-1954.029768023,-1796.0593973451 -gdb_107083,CCC12CN1C(C2)C#N,3.52955,1.00857,0.91409,5.0537,80.43,-0.2557,0.0137,0.2694,1338.0273,0.159271,-382.044632,-382.035858,-382.034914,-382.07846,32.722,-1849.128460984,-1860.5095917171,-1871.178499735,-1720.740747093 -gdb_107084,COC12CC1C(C2)C#C,3.75241,1.00619,0.91825,1.4744,82.92,-0.2449,0.0504,0.2953,1333.2966,0.157185,-385.812573,-385.803523,-385.802579,-385.846481,34.14,-1864.384459792,-1875.59302555,-1886.261933568,-1736.407136787 -gdb_107085,COC12CC1C(C2)C#N,3.78848,1.00628,0.919,4.9397,77.42,-0.2642,0.0303,0.2945,1305.2011,0.147009,-401.920627,-401.911956,-401.911012,-401.954346,31.989,-1783.5851459341,-1794.14235735,-1804.218269363,-1661.8665976951 -gdb_107086,OCC12CC(C#C)C1N2,4.56741,0.92181,0.90358,1.377,78.3,-0.2533,0.0379,0.2912,1328.1392,0.14695,-401.866575,-401.857758,-401.856813,-401.900485,33.149,-1749.6670294661,-1760.132624568,-1770.207909072,-1628.0683354461 -gdb_107087,OCC12CC(C#C)C1O2,4.72709,0.92125,0.90291,1.6368,75.04,-0.2537,0.0388,0.2925,1317.3964,0.133825,-421.74519,-421.736412,-421.735467,-421.778986,32.725,-1685.7677879961,-1695.369303205,-1704.851591704,-1570.835122083 -gdb_107088,OCC12CC(C#N)C1N2,4.62249,0.92165,0.90028,2.9464,73.01,-0.271,0.0173,0.2883,1302.6581,0.136641,-417.973686,-417.965221,-417.964277,-418.00743,31.089,-1668.2759746211,-1678.0732726381,-1687.556188646,-1552.9504880741 -gdb_107089,OCC12CC(C#N)C1O2,4.72513,0.92723,0.90745,4.3265,69.7,-0.2816,0.018,0.2996,1285.1208,0.123591,-437.852543,-437.844138,-437.843194,-437.886178,30.59,-1604.5285903291,-1613.4749861421,-1622.364906145,-1495.8722694341 -gdb_107090,OCC12CC1C(C2)C#C,2.45878,1.30532,1.00836,1.4811,81.79,-0.2528,0.0478,0.3006,1227.4248,0.158132,-385.822361,-385.813469,-385.812524,-385.856059,34.149,-1870.5265178841,-1881.8342300641,-1892.502510573,-1742.417417989 -gdb_107091,OCC12CC1C(C2)C#N,2.49202,1.29267,1.00449,4.2688,76.44,-0.2764,0.0287,0.3051,1207.0922,0.147897,-401.930459,-401.921939,-401.920994,-401.963946,32.029,-1789.7548144221,-1800.4067796971,-1810.482064201,-1667.8906840951 -gdb_107092,OCC12CC1C(N2)C#N,3.51524,1.01146,0.94047,5.5578,73.08,-0.2538,0.0165,0.2702,1270.2322,0.136197,-417.963497,-417.955005,-417.954061,-417.997031,31.567,-1661.8822854201,-1671.6626406941,-1681.145556702,-1546.4250219831 -gdb_107093,OCC12CC1C(O2)C#C,3.15061,1.12772,0.96407,1.9208,74.74,-0.2485,0.0152,0.2637,1239.8822,0.133755,-421.736507,-421.72775,-421.726806,-421.770377,32.746,-1680.3191273491,-1689.9338202471,-1699.416736255,-1565.432897102 -gdb_107094,OCC12CC1C(O2)C#N,3.17752,1.12837,0.96668,3.1038,69.43,-0.2702,-0.0056,0.2646,1212.8418,0.123403,-437.84135,-437.832937,-437.831993,-437.875014,30.734,-1597.5048820921,-1606.446257833,-1615.336177836,-1488.866758958 -gdb_107095,OCC12CN1C(C2)C#C,2.53679,1.35915,1.05876,1.8215,78.21,-0.2443,0.0288,0.2731,1173.3133,0.146604,-401.861065,-401.8524,-401.851456,-401.894549,33.103,-1746.209454876,-1756.770431346,-1766.846343359,-1624.343442022 -gdb_107096,OCC12CN1C(C2)C#N,2.54936,1.35693,1.05783,4.8878,72.79,-0.2628,0.0081,0.2709,1150.88,0.136205,-417.967174,-417.958834,-417.95789,-418.00054,31.115,-1664.189636013,-1674.065372655,-1683.548288663,-1548.6269510641 -gdb_107097,CCC12CC(C=O)C1N2,3.80041,1,0.98197,2.8069,80.12,-0.2469,-0.0307,0.2162,1311.9369,0.170283,-403.124263,-403.115228,-403.114284,-403.158373,33.393,-1911.0259487441,-1923.1318523721,-1934.393756395,-1776.1817947521 -gdb_107098,CCC12CC(C=O)C1O2,4.89236,0.86221,0.8306,3.6253,76.97,-0.2389,-0.0238,0.2151,1433.9359,0.157034,-423.003624,-422.994511,-422.993567,-423.038145,33.123,-1847.5948289881,-1858.7632341701,-1869.432142188,-1719.7461453281 -gdb_107099,CCC12CC1C(C2)C=O,3.7774,0.89783,0.82541,3.2194,84.24,-0.2445,-0.0194,0.2251,1466.1785,0.181318,-387.078325,-387.069057,-387.068112,-387.112959,34.424,-2030.8036116461,-2043.6524859301,-2055.506758449,-1889.9108984031 -gdb_107100,CCC12CC1C(O2)C=O,2.74259,1.27075,1.0169,3.08,76.65,-0.24,-0.029,0.211,1231.3315,0.156861,-422.994328,-422.985303,-422.984359,-423.028698,32.971,-1841.7615053241,-1852.9851312981,-1863.654039316,-1713.8180678051 -gdb_107101,CCC12CC1N(C2)C=O,4.17151,0.92968,0.84603,4.3253,82.04,-0.2319,0.0255,0.2573,1417.2653,0.170524,-403.141178,-403.132178,-403.131234,-403.175384,33.286,-1921.6402634791,-1933.7681299221,-1945.030033945,-1786.8563503511 -gdb_107102,CCC12CN1C(C2)C=O,3.11655,1.07088,0.92238,2.7175,79.7,-0.2428,-0.027,0.2158,1337.3811,0.169477,-403.118045,-403.108919,-403.107975,-403.152646,33.564,-1907.124097782,-1919.1728980911,-1930.434802114,-1772.588050709 -gdb_107103,COC12CC1C(C2)C=O,4.1624,0.9166,0.84921,3.4722,77.54,-0.2439,-0.0219,0.222,1392.3361,0.157271,-422.990998,-422.981963,-422.981018,-423.025427,32.914,-1839.6719003541,-1850.889251238,-1861.557531747,-1711.765485866 -gdb_107104,COC12CC1N(C2)C=O,4.56739,0.9558,0.87774,3.9899,75.17,-0.2352,0.021,0.2562,1334.7092,0.146316,-439.052133,-439.043313,-439.042369,-439.086265,31.851,-1729.4304917251,-1739.8935767911,-1749.969488804,-1607.7150810311 -gdb_107105,OCC12CC(C=O)C1N2,4.32858,1.01517,0.96376,2.6268,72.75,-0.2523,-0.0388,0.2135,1244.8723,0.147453,-439.047613,-439.039129,-439.038185,-439.080998,31.517,-1726.5941510451,-1737.268079135,-1747.343991148,-1604.4099911281 -gdb_107106,OCC12CC(C=O)C1O2,5.08917,0.85656,0.82726,2.4399,69.63,-0.2451,-0.029,0.216,1379.3312,0.133919,-458.923254,-458.914481,-458.913537,-458.95755,31.586,-1660.8286978091,-1670.4327230541,-1679.915639062,-1545.9537627241 -gdb_107107,OCC12CC1C(C2)C=O,3.85372,0.89445,0.82251,2.9073,76.94,-0.2487,-0.0237,0.225,1410.4731,0.158127,-422.998877,-422.989912,-422.988968,-423.033288,32.996,-1844.6160437651,-1855.877320279,-1866.546228297,-1716.6983341151 -gdb_107108,OCC12CC1C(O2)C=O,2.99535,1.20173,1.01905,3.3547,69.1,-0.2447,-0.0318,0.2128,1186.6607,0.133602,-458.912179,-458.903448,-458.902503,-458.94636,31.599,-1653.8790356341,-1663.5094162571,-1672.991704756,-1538.9319370141 -gdb_107109,OCC12CC1N(C2)C=O,4.28525,0.92394,0.84198,4.202,74.8,-0.2381,0.0202,0.2583,1363.3019,0.147286,-439.061299,-439.052598,-439.051653,-439.095268,31.869,-1735.1822392191,-1745.719997856,-1755.79528236,-1613.364544558 -gdb_107110,OCC12CN1C(C2)C=O,3.18597,1.06394,0.9187,3.4676,72.52,-0.2506,-0.0314,0.2192,1285.5798,0.14622,-439.036967,-439.028133,-439.027189,-439.071312,32.179,-1719.913690231,-1730.367990171,-1740.443902184,-1598.331938954 -gdb_107111,CC12CC1C1(CO)CC21,3.21926,1.11634,1.08958,1.6059,83.18,-0.2041,0.0694,0.2735,1250.4009,0.181434,-387.017589,-387.008582,-387.007638,-387.051049,35.087,-1992.6912250221,-2005.7038791551,-2017.558779183,-1851.0618162131 -gdb_107112,CC12CC1C1(CO)CN21,3.16668,1.2618,1.17804,2.4992,78.79,-0.2224,0.0686,0.291,1153.5902,0.170385,-403.064723,-403.05623,-403.055286,-403.097409,33.686,-1873.6640628841,-1886.1100763901,-1897.371980413,-1737.9263360761 -gdb_107113,CC12CC1C1(CO)NC21,3.49629,1.13741,1.09601,2.5248,79.39,-0.1963,0.0619,0.2582,1215.3774,0.169957,-403.061163,-403.05228,-403.051335,-403.094357,34.358,-1871.4301308441,-1883.6314158401,-1894.892692354,-1736.0111786081 -gdb_107114,CC12CC1C1(CO)OC21,3.66225,1.13235,1.0931,2.0879,75.17,-0.2295,0.0633,0.2929,1199.8262,0.157659,-422.949755,-422.941227,-422.940283,-422.982558,33.267,-1813.7915466671,-1825.3270446141,-1835.9959526321,-1684.8648025451 -gdb_107115,CC12CN1C1(CO)CC21,3.39808,1.14803,1.1166,1.7289,78.93,-0.2159,0.0695,0.2854,1204.1603,0.169903,-403.060977,-403.052197,-403.051253,-403.094187,34.231,-1871.31341417,-1883.579332593,-1894.841236616,-1735.904502078 -gdb_107116,CC12NC1C1(CO)CC21,3.37075,1.11383,1.07865,1.702,79.42,-0.2059,0.0728,0.2787,1232.4913,0.170175,-403.0625,-403.053725,-403.05278,-403.095733,34.201,-1872.269110377,-1884.538166345,-1895.799442859,-1736.874630992 -gdb_107117,CC12NC1C1(CO)NC21,3.54903,1.11299,1.07865,2.588,76.22,-0.2022,0.0627,0.265,1213.9184,0.158237,-419.092918,-419.08422,-419.083276,-419.126111,33.556,-1742.752507795,-1754.1807017031,-1764.849609721,-1613.710302017 -gdb_107118,CC12NC1C1(CO)OC21,3.82953,1.1213,1.08746,3.2413,71.99,-0.2217,0.0568,0.2785,1186.4114,0.145855,-438.981119,-438.972689,-438.971745,-439.013891,32.572,-1684.868567599,-1695.5763811751,-1705.652293188,-1562.299744665 -gdb_107119,CC12OC1C1(CO)CC21,3.48884,1.11419,1.07308,1.855,75.44,-0.2293,0.0626,0.2918,1216.8194,0.157418,-422.949542,-422.940834,-422.93989,-422.982768,33.536,-1813.6578872501,-1825.080433577,-1835.749341595,-1684.9965794351 -gdb_107120,CC12OC1C1(CO)NC21,3.67788,1.11391,1.0723,2.9856,72.24,-0.2242,0.0533,0.2774,1198.7011,0.145491,-438.97994,-438.971308,-438.970364,-439.013148,32.878,-1684.1287344881,-1694.7097912461,-1704.785703259,-1561.8335054781 -gdb_107121,CC12OC1C1(CO)OC21,3.87922,1.11637,1.073,2.9801,68.3,-0.2481,0.0413,0.2894,1181.0261,0.132963,-458.865612,-458.857094,-458.85615,-458.898866,32.057,-1624.6578240311,-1634.4218640711,-1643.9047800791,-1509.1290245681 -gdb_107122,CCC12CC1C1(C)CC21,3.15552,1.11673,1.08685,0.3743,89.98,-0.1996,0.0874,0.287,1304.2461,0.204753,-351.098252,-351.089009,-351.088065,-351.131848,36.471,-2179.641216338,-2194.2835113441,-2207.324403382,-2024.9822106531 -gdb_107123,CCC12CC1C1(C)CN21,3.07842,1.20072,1.14651,1.3114,86.48,-0.2124,0.0791,0.2915,1239.5895,0.19305,-367.141947,-367.132849,-367.131905,-367.175402,35.664,-2058.4560507491,-2072.3001543071,-2084.74805034,-1910.0859402621 -gdb_107124,CCC12CC1C1(C)NC21,3.33033,1.11258,1.07768,1.7504,86.7,-0.1987,0.0828,0.2814,1287.7671,0.193276,-367.140487,-367.131399,-367.130455,-367.173947,35.672,-2057.5398876091,-2071.3902662571,-2083.83816229,-1909.1729146671 -gdb_107125,CCC12CC1C1(C)OC21,3.45618,1.11157,1.07173,1.9232,82.65,-0.221,0.0705,0.2915,1272.4309,0.180537,-387.02788,-387.018853,-387.017909,-387.061338,35.016,-1999.148920141,-2012.1490240941,-2024.003924122,-1857.5182563141 -gdb_107126,CCC12CC1C1(O)CC21,3.22751,1.12347,1.08789,0.9997,82.55,-0.2049,0.0807,0.2856,1251.954,0.181051,-387.019702,-387.010762,-387.009818,-387.052988,35.342,-1994.0171515391,-2007.0718487751,-2018.926748803,-1852.2785561641 -gdb_107127,CCC12CN1C1(C)CC21,2.56832,1.42079,1.21786,1.322,85.94,-0.2119,0.0794,0.2912,1175.9892,0.19299,-367.140773,-367.131658,-367.130714,-367.174257,35.703,-2057.719355183,-2071.5527910881,-2084.000687121,-1909.3674424571 -gdb_107128,CCC12NC1C1(C)CC21,2.66477,1.30877,1.14146,1.7802,86.26,-0.1985,0.0837,0.2823,1226.5561,0.193301,-367.139832,-367.130734,-367.12979,-367.173354,35.668,-2057.128869214,-2070.9729727721,-2083.420868805,-1908.80080183 -gdb_107129,CCC12NC1C1(C)NC21,3.51777,1.10949,1.07643,2.9814,83.46,-0.1937,0.0745,0.2682,1269.7696,0.18143,-383.171984,-383.16297,-383.162026,-383.205428,35.023,-1928.700367238,-1941.708001299,-1953.562901327,-1786.700728119 -gdb_107130,CCC12NC1C1(C)OC21,3.65035,1.10947,1.07029,3.3791,79.41,-0.2134,0.0636,0.277,1254.6399,0.168692,-403.05935,-403.050399,-403.049455,-403.092786,34.359,-1870.292457027,-1882.4510714111,-1893.712975434,-1735.025361969 -gdb_107131,CCC12NC1C1(O)CC21,2.74085,1.30933,1.14611,1.0825,78.91,-0.2039,0.0756,0.2795,1178.2617,0.169674,-403.060928,-403.052161,-403.051217,-403.094075,34.516,-1871.282666229,-1883.5567422691,-1894.818646292,-1735.83422107 -gdb_107132,CCC12OC1C1(C)CC21,2.77178,1.2804,1.13454,1.9466,82.21,-0.2207,0.0714,0.2921,1219.6724,0.180608,-387.027168,-387.018146,-387.017201,-387.060697,34.975,-1998.7021337331,-2011.705375231,-2023.55964775,-1857.116023045 -gdb_107133,CCC12OC1C1(C)NC21,2.86665,1.26898,1.13111,3.4325,78.95,-0.2132,0.0641,0.2773,1204.6535,0.168796,-403.058632,-403.049695,-403.04875,-403.092159,34.304,-1869.8419055651,-1882.009305075,-1893.270581589,-1734.631913826 -gdb_107134,CCC12OC1C1(C)OC21,3.81095,1.1167,1.07297,3.2706,75.54,-0.2427,0.0509,0.2936,1234.5812,0.156015,-422.945434,-422.936536,-422.935592,-422.97897,33.642,-1811.080080278,-1822.383399895,-1833.052307913,-1682.613300253 -gdb_107135,CCC12OC1C1(O)CC21,2.85125,1.28122,1.13919,0.7708,74.87,-0.2267,0.0655,0.2921,1170.7535,0.156926,-422.947647,-422.938946,-422.938002,-422.980841,33.837,-1812.4687576951,-1823.895696585,-1834.564604603,-1683.787369592 -gdb_107136,COC12CC1C1(C)CC21,2.71204,1.36906,1.19909,1.392,82.39,-0.2011,0.0881,0.2892,1164.0662,0.180731,-387.009836,-387.000868,-386.999924,-387.043101,34.943,-1987.8261477451,-2000.8632747291,-2012.718174757,-1846.0743746811 -gdb_107137,COC12CC1C1(C)NC21,3.52608,1.1548,1.12706,1.2522,79.84,-0.204,0.0813,0.2853,1210.1509,0.169196,-403.052117,-403.04325,-403.042306,-403.085384,34.18,-1865.7536844301,-1877.96500957,-1889.226913593,-1730.3805403511 -gdb_107138,COC12CC1C1(C)OC21,3.66323,1.15361,1.1201,0.9245,75.81,-0.2266,0.0687,0.2952,1194.9709,0.156457,-422.938853,-422.930046,-422.929102,-422.972126,33.524,-1806.9504435491,-1818.310866485,-1828.979774503,-1678.3186286571 -gdb_107139,COC12CC1C1(O)CC21,3.41235,1.16834,1.13859,1.8108,75.7,-0.2107,0.0784,0.2892,1174.0325,0.156977,-422.931402,-422.922715,-422.921771,-422.96442,33.832,-1802.2748739901,-1813.710598006,-1824.379506024,-1673.4830443031 -gdb_107140,OCC12CC1C1(O)CC21,3.33355,1.10739,1.07825,1.9321,75.19,-0.2132,0.0629,0.2761,1204.4873,0.157684,-422.939935,-422.931189,-422.930245,-422.973195,34.061,-1807.6294082871,-1819.0281092721,-1829.69701729,-1678.989435778 -gdb_107141,OCC12NC1C1(O)CC21,3.56517,1.13649,1.09523,1.4767,71.54,-0.2077,0.0578,0.2655,1165.7676,0.146675,-438.982987,-438.974619,-438.973675,-439.015605,32.947,-1686.040754411,-1696.7874735451,-1706.863385558,-1563.375295091 -gdb_107142,OCC12OC1C1(O)CC21,2.90451,1.28357,1.14679,1.8606,67.82,-0.2333,0.0544,0.2877,1117.5393,0.133697,-458.867294,-458.858945,-458.858,-458.900112,32.367,-1625.7132941691,-1635.58338323,-1645.065671729,-1509.910900782 -gdb_107143,CCC12CC1C1(CC1)C2,3.96061,0.9973,0.93342,0.3644,91.09,-0.2352,0.0891,0.3243,1396.1172,0.205535,-351.1199,-351.110851,-351.109907,-351.15354,35.643,-2193.22553117,-2207.9895629221,-2221.03045496,-2038.5941358811 -gdb_107144,CCC12CC1C1(CC1)O2,3.68103,1.11075,1.00827,1.4319,83.97,-0.222,0.0784,0.3004,1292.9782,0.181198,-387.040098,-387.031284,-387.03034,-387.073485,34.398,-2006.8158251031,-2019.9495884731,-2031.804488501,-1865.1406081371 -gdb_107145,CCC12CC1C1(CO1)C2,4.11032,1.00174,0.93705,2.1602,83.57,-0.2544,0.0835,0.3378,1347.4786,0.181684,-387.046951,-387.038178,-387.037234,-387.080468,33.924,-2011.11614428,-2024.2756355191,-2036.130535547,-1869.5225034841 -gdb_107146,CCC12CC3(CC3)C1N2,4.17146,0.99493,0.94009,1.3829,87.39,-0.2393,0.0855,0.3248,1373.591,0.194416,-367.164391,-367.155484,-367.15454,-367.197998,34.709,-2072.5398627451,-2086.5038205221,-2098.951716555,-1924.2651336261 -gdb_107147,CCC12CC3(CC3)C1O2,4.34195,0.99469,0.94614,1.7653,83.8,-0.2414,0.0831,0.3245,1356.0184,0.181255,-387.044708,-387.035798,-387.034854,-387.07845,34.284,-2009.7086415931,-2022.7821640991,-2034.637064127,-1868.256190322 -gdb_107148,CCC12CC3(CN3)C1N2,4.24369,1.00022,0.94404,2.5461,83.54,-0.2359,0.0764,0.3123,1345.0829,0.183159,-383.205972,-383.197209,-383.196264,-383.239555,33.792,-1950.02814313,-1963.1932819501,-1975.047554469,-1808.1157277621 -gdb_107149,CCC12CC3(CN3)C1O2,4.41331,0.99938,0.94909,2.9751,79.95,-0.238,0.0752,0.3132,1328.5006,0.170138,-403.085195,-403.07649,-403.075546,-403.118707,33.296,-1886.5104271321,-1898.8234087301,-1910.085312753,-1751.2910227581 -gdb_107150,CCC12CC3(CO3)C1N2,4.33212,1.00099,0.94439,2.2557,79.91,-0.2509,0.0804,0.3313,1324.4023,0.170403,-403.090053,-403.081402,-403.080457,-403.123572,33.045,-1889.5588658541,-1901.9057329381,-1913.167009452,-1754.3438540431 -gdb_107151,CCC12CC3(CO3)C1O2,4.50627,0.99975,0.9494,3.337,76.3,-0.2467,0.0744,0.3211,1308.0641,0.157346,-422.968283,-422.95969,-422.958746,-423.001738,32.545,-1825.4180334191,-1836.9127432811,-1847.5816512991,-1696.9004251651 -gdb_107152,COC12CC1C1(CC1)C2,4.22618,1.03793,0.97145,0.9057,84.21,-0.2401,0.096,0.3361,1312.9167,0.181503,-387.032588,-387.023757,-387.022813,-387.066073,34.127,-2002.103232513,-2015.22632823,-2027.081228258,-1860.489511429 -gdb_107153,COC12CC1C1(CN1)C2,4.32533,1.04204,0.97483,1.0633,80.59,-0.234,0.0846,0.3186,1285.1588,0.170376,-403.075394,-403.066732,-403.065788,-403.10878,33.183,-1880.3602114231,-1892.7001759081,-1903.962079931,-1745.0617409151 -gdb_107154,COC12CC1C1(CO1)C2,4.40061,1.04277,0.97568,1.5809,76.71,-0.2506,0.0835,0.3341,1264.7734,0.157588,-422.958733,-422.950175,-422.949231,-422.992089,32.431,-1819.4253224691,-1830.941995146,-1841.610903164,-1690.8455908241 -gdb_107155,OCC12CC1C1(CC1)C2,4.05704,0.99316,0.92961,1.4729,83.72,-0.2412,0.0769,0.3181,1340.8936,0.182413,-387.041129,-387.032391,-387.031447,-387.07449,34.204,-2007.4627868821,-2020.6442409361,-2032.499140964,-1865.771254682 -gdb_107156,OCC12CC1C1(CC1)O2,3.73384,1.11386,1.00768,2.0379,76.49,-0.2303,0.0618,0.2921,1237.2151,0.158001,-422.95994,-422.951429,-422.950485,-422.993257,32.908,-1820.1827258321,-1831.7288914321,-1842.39779945,-1691.5785213361 -gdb_107157,OCC12CC1C1(CN1)C2,4.14642,0.99664,0.93245,2.2544,80.17,-0.2387,0.0739,0.3126,1313.1221,0.171286,-403.084144,-403.075575,-403.074631,-403.117407,33.254,-1885.850915173,-1898.2492379951,-1909.511142018,-1750.475261058 -gdb_107158,OCC12CC1C1(CO1)C2,4.2046,0.99822,0.9335,1.3622,76.27,-0.2605,0.0706,0.3311,1292.1104,0.158512,-422.9678,-422.959335,-422.958391,-423.001042,32.494,-1825.1149465721,-1836.689977586,-1847.358885604,-1696.4636789011 -gdb_107159,OCC12CC3(CC3)C1N2,4.40587,0.98317,0.93417,1.951,79.85,-0.2443,0.0765,0.3209,1320.8383,0.17135,-403.085779,-403.077208,-403.076264,-403.119249,33.157,-1886.8768923881,-1899.2739601921,-1910.535864215,-1751.6311326361 -gdb_107160,OCC12CC3(CC3)C1O2,4.50525,0.98946,0.94279,1.8458,76.4,-0.2533,0.0703,0.3236,1301.1575,0.158247,-422.965076,-422.956548,-422.955604,-422.998452,32.706,-1823.4056120561,-1834.941110003,-1845.610018021,-1694.838430591 -gdb_107161,OCC12CC3(CN3)C1N2,4.47123,0.98882,0.93863,1.749,76.07,-0.2419,0.0707,0.3126,1292.3454,0.160162,-419.127216,-419.118805,-419.117861,-419.160592,32.215,-1764.274811477,-1775.8831004681,-1786.552008486,-1635.347439846 -gdb_107162,OCC12CC3(CN3)C1O2,4.58678,0.99382,0.94592,1.9921,72.6,-0.2448,0.0651,0.3099,1273.7499,0.147044,-439.005539,-438.997192,-438.996248,-439.038757,31.756,-1700.1923373791,-1710.9522342021,-1721.028146215,-1577.903383459 -gdb_107163,OCC12CC3(CO3)C1N2,4.55015,0.99034,0.93905,1.4885,72.48,-0.2564,0.0698,0.3262,1271.5365,0.14743,-439.01091,-439.00262,-439.001676,-439.044181,31.462,-1703.5626882181,-1714.358353054,-1724.434265067,-1581.3069922751 -gdb_107164,OCC12CC3(CO3)C1O2,4.67194,0.99456,0.94606,2.5709,68.99,-0.2565,0.0621,0.3185,1253.4254,0.134261,-458.888276,-458.880043,-458.879099,-458.92144,30.998,-1638.8796880071,-1648.822568112,-1658.30548412,-1523.294412734 -gdb_107165,OCC12CN1C1(CC1)C2,4.21138,1.02547,0.9618,1.6013,79.86,-0.2347,0.0632,0.2979,1291.5689,0.170565,-403.081459,-403.072828,-403.071884,-403.114798,33.456,-1884.166053508,-1896.5254707721,-1907.787374795,-1748.838090077 -gdb_107166,CC1C2C1C1(CO)CN21,4.61293,1.03239,0.96809,2.6546,78.84,-0.2238,0.0641,0.2878,1287.3339,0.17075,-403.058401,-403.049924,-403.04898,-403.091125,33.316,-1869.6969509861,-1882.1530046361,-1893.414908659,-1733.9830695201 -gdb_107167,CC1C2C3CC3(CO)C12,2.60535,1.47316,1.16297,1.4154,82.58,-0.2487,0.0709,0.3196,1143.445,0.182675,-387.04004,-387.031261,-387.030317,-387.0734,34.107,-2006.779429581,-2019.9351557661,-2031.790055794,-1865.0872698721 -gdb_107168,CC1C2C3CC3(CO)N12,2.48941,1.54208,1.18913,2.3835,78.73,-0.2315,0.0674,0.299,1113.9668,0.171057,-403.077534,-403.068966,-403.068022,-403.110666,33.244,-1881.7030806831,-1894.1020310141,-1905.363935037,-1746.2452228891 -gdb_107169,CC1C2C3NC3(CO)C12,2.78837,1.4158,1.14931,3.0238,78.22,-0.2528,0.0843,0.3371,1133.3472,0.172016,-403.086885,-403.078583,-403.077638,-403.119571,32.659,-1887.570917342,-1900.136785067,-1911.398061581,-1751.833190534 -gdb_107170,CC1C2C3OC3(CO)C12,2.85873,1.40499,1.15238,2.3277,74.32,-0.2539,0.0739,0.3278,1119.3429,0.158802,-422.965364,-422.957062,-422.956118,-422.998059,32.334,-1823.5863346481,-1835.263649629,-1845.9325576471,-1694.591819554 -gdb_107171,CC1C2N1C1CC21CO,4.61412,1.00473,0.93801,2.3219,79.64,-0.213,0.0678,0.2808,1317.7795,0.169812,-403.055511,-403.046599,-403.045655,-403.088884,34.056,-1867.8834499761,-1880.0665372111,-1891.328441234,-1732.576821851 -gdb_107172,CCC12CC1C1C(C)C21,3.25344,1.1641,1.0716,0.2621,89.26,-0.1999,0.0815,0.2814,1285.074,0.205221,-351.083107,-351.073855,-351.072911,-351.117002,36.106,-2170.137592533,-2184.7742399581,-2197.815131996,-2015.6662120391 -gdb_107173,CCC12CC1C1C(C)N21,2.69868,1.29884,1.19148,1.2869,86.02,-0.2102,0.0671,0.2772,1207.6038,0.193695,-367.125037,-367.116,-367.115056,-367.15867,35.186,-2047.8448735591,-2061.7272551661,-2074.175151199,-1899.586459674 -gdb_107174,CCC12CC1C1C(O)C21,2.90469,1.20724,1.13867,1.4114,82.42,-0.2009,0.0729,0.2738,1216.5697,0.181646,-387.013787,-387.004919,-387.003975,-387.047108,34.785,-1990.305435804,-2003.4053136881,-2015.260213716,-1848.5888032441 -gdb_107175,CCC12CC1C1C2N1C,3.10973,1.16843,1.00433,1.2784,87.21,-0.1966,0.0769,0.2735,1311.5113,0.192991,-367.127361,-367.118358,-367.117414,-367.160761,35.319,-2049.3032044751,-2063.2069213881,-2075.654817421,-1900.8985809931 -gdb_107176,CCC12CC1N1C(C)C21,3.41341,1.18291,1.075,1.5577,85.75,-0.2102,0.0667,0.2768,1257.1576,0.193608,-367.12132,-367.112249,-367.111305,-367.155021,35.184,-2045.5124226061,-2059.3734689071,-2071.82136494,-1897.296679333 -gdb_107177,CCC12CN1C1C(C)C21,3.34819,1.19393,1.10595,1.5786,85.78,-0.2132,0.0719,0.2851,1243.382,0.193665,-367.12453,-367.115464,-367.114519,-367.158233,35.158,-2047.526726496,-2061.390910342,-2073.838178866,-1899.312238241 -gdb_107178,CCC12CN1C1C(O)C21,3.45237,1.21721,1.12012,1.1945,78.65,-0.2177,0.0624,0.28,1180.5013,0.17013,-403.053331,-403.044668,-403.043724,-403.086431,33.808,-1866.5154803561,-1878.8548173321,-1890.116721355,-1731.037542274 -gdb_107179,CCC12NC1C1C(C)C21,3.30638,1.17531,1.09718,1.8273,85.99,-0.1988,0.0761,0.2749,1255.1711,0.193504,-367.12727,-367.118037,-367.117093,-367.161564,35.323,-2049.246101156,-2063.0054909991,-2075.453387032,-1901.40247072 -gdb_107180,CCC12NC1C1C(O)C21,3.38318,1.19911,1.11789,3.7659,78.47,-0.2113,0.0672,0.2784,1188.9653,0.170862,-403.0627,-403.0544,-403.053456,-403.095507,33.036,-1872.394612177,-1884.96173492,-1896.223638943,-1736.732813958 -gdb_107181,CCC12NC1C1C2N1C,3.1924,1.1849,1.02219,2.6228,83.8,-0.1906,0.0714,0.262,1279.2323,0.181169,-383.158133,-383.149228,-383.148284,-383.191481,34.655,-1920.0087400791,-1933.0847726211,-1944.939672649,-1777.948860096 -gdb_107182,CCC12OC1C1C(C)C21,3.3499,1.18597,1.11948,1.8617,81.81,-0.2223,0.0624,0.2847,1229.1147,0.180725,-387.016233,-387.00706,-387.006116,-387.0507,34.639,-1991.8403228181,-2004.7488104571,-2016.603710485,-1850.842815572 -gdb_107183,CCC12OC1C1C(O)C21,3.43619,1.19942,1.13065,3.2767,74.42,-0.2328,0.0522,0.2849,1171.628,0.157985,-422.947951,-422.939653,-422.938709,-422.980832,32.648,-1812.6595204311,-1824.3393454481,-1835.008253466,-1683.7817220111 -gdb_107184,CCC12OC1C1C2N1C,3.30521,1.17114,1.02077,2.9201,79.67,-0.2083,0.0587,0.267,1268.4803,0.168432,-403.045377,-403.036531,-403.035587,-403.078798,33.976,-1861.52427377,-1873.7487765991,-1885.010680622,-1726.247766077 -gdb_107185,CN1C2C3CC3(CO)C12,2.67052,1.41157,1.13137,0.622,78.68,-0.2374,0.0636,0.301,1145.7037,0.170808,-403.071376,-403.062717,-403.061772,-403.104748,33.234,-1877.838880261,-1890.1807272731,-1901.442003787,-1742.531624627 -gdb_107186,CN1C2C3NC3(CO)C12,2.92666,1.42194,1.16805,1.7589,74.48,-0.2349,0.0666,0.3015,1099.3151,0.160075,-419.115879,-419.107707,-419.106762,-419.148466,31.808,-1757.160741944,-1768.919005586,-1779.587286095,-1627.738265712 -gdb_107187,CN1C2C3OC3(CO)C12,2.99845,1.41241,1.17166,1.0092,70.65,-0.236,0.057,0.293,1085.319,0.146774,-438.99308,-438.984888,-438.983944,-439.025707,31.515,-1692.3742027481,-1703.231363466,-1713.307275479,-1569.714391009 -gdb_107188,COC12CC1C1C(C)C21,3.38665,1.20811,1.12438,1.2919,82.15,-0.2005,0.0779,0.2784,1206.842,0.181286,-386.995641,-386.986652,-386.985708,-387.029266,34.518,-1978.91865749,-1991.942606785,-2003.797506813,-1837.3927876661 -gdb_107189,COC12CC1C1C(O)C21,3.47865,1.22808,1.14227,1.8417,75.17,-0.2015,0.0707,0.2722,1144.8841,0.157622,-422.925182,-422.916578,-422.915634,-422.958227,33.221,-1798.3717680101,-1809.8595752731,-1820.528483291,-1669.5968810661 -gdb_107190,COC12CC1C1C2N1C,3.39355,1.18893,1.04304,1.0061,80.21,-0.202,0.0761,0.2781,1238.28,0.168889,-403.039005,-403.030226,-403.029282,-403.072177,33.855,-1857.525786422,-1869.7923323541,-1881.054236377,-1722.0930289881 -gdb_107191,COC12CC1N1C(C)C21,3.56787,1.22826,1.12789,0.4538,78.73,-0.2124,0.0619,0.2744,1178.404,0.169495,-403.033376,-403.02452,-403.023576,-403.066935,33.667,-1853.993538261,-1866.211766,-1877.473670023,-1718.80362681 -gdb_107192,OCC12CC1C1C(O)C21,2.97,1.20266,1.13992,2.4876,75.25,-0.2095,0.0657,0.2752,1164.909,0.158529,-422.935753,-422.927213,-422.926268,-422.96886,33.291,-1805.005165649,-1816.5331334881,-1827.201413997,-1676.269184263 -gdb_107193,OCC12CN1C1C(O)C21,3.53149,1.23975,1.14158,2.1119,71.34,-0.2273,0.0548,0.2821,1114.2889,0.147206,-438.977069,-438.968856,-438.967911,-439.009752,32.076,-1682.327156149,-1693.1711391781,-1703.246423682,-1559.702484914 -gdb_107194,OCC12NC1C1C(O)C21,3.82181,1.15279,1.10996,3.9403,71.08,-0.2148,0.0475,0.2623,1142.5501,0.147853,-438.984754,-438.976844,-438.9759,-439.017038,31.473,-1687.1495628141,-1698.18368107,-1708.259593083,-1564.274515488 -gdb_107195,OCC12OC1C1C(O)C21,3.46311,1.21443,1.145,3.1413,67.63,-0.2335,0.0421,0.2756,1112.5848,0.134398,-458.865881,-458.857739,-458.856795,-458.898659,31.457,-1624.8266239521,-1634.826607376,-1644.309523384,-1508.999130205 -gdb_107196,CCC12CC1C1CC1C2,3.59227,1.18708,1.06426,0.3101,88.19,-0.2361,0.0824,0.3185,1254.3395,0.207441,-351.144289,-351.135882,-351.134938,-351.176974,34.154,-2208.5298481711,-2223.6967407011,-2236.737632739,-2053.299181787 -gdb_107197,CCC12CC1C1CC1O2,3.62425,1.27137,1.12809,1.2527,81.44,-0.2291,0.0794,0.3085,1177.9872,0.182938,-387.064366,-387.056174,-387.055229,-387.096915,32.89,-2022.0442135151,-2035.5682874831,-2047.422560002,-1879.8431440071 -gdb_107198,CCC12CC1C1CN1C2,3.62907,1.20999,1.08322,1.4867,84.74,-0.2171,0.0797,0.2968,1220.9191,0.195798,-367.181004,-367.172737,-367.171792,-367.213595,33.201,-2082.964669762,-2097.3302332991,-2109.777501823,-1934.0523914991 -gdb_107199,CCC12CC1C1OC1C2,3.6687,1.21751,1.08837,1.8869,80.99,-0.2486,0.0815,0.3301,1195.1431,0.183387,-387.074994,-387.066875,-387.065931,-387.107501,32.448,-2028.7133791671,-2042.2832612921,-2054.13816132,-1886.4859542811 -gdb_107200,CCC12CC1N1CC1C2,3.73003,1.19831,1.0787,1.4922,84.74,-0.2248,0.0848,0.3095,1223.4382,0.195622,-367.179811,-367.171521,-367.170577,-367.212463,33.272,-2082.216051525,-2096.5671823551,-2109.015078388,-1933.3420513111 -gdb_107201,CCC12CC3CC3C1O2,3.81318,1.21806,1.10611,1.7809,81.06,-0.2495,0.0821,0.3316,1195.3565,0.183309,-387.078965,-387.070769,-387.069825,-387.111653,32.619,-2031.205217406,-2044.7267813381,-2056.581681366,-1889.0913716491 -gdb_107202,CCC12CC3NC3C1N2,3.76092,1.22253,1.10083,2.9313,81.2,-0.2267,0.0704,0.2971,1189.6957,0.185049,-383.236599,-383.228554,-383.22761,-383.269084,32.228,-1969.246861273,-1982.862551555,-1994.717451583,-1826.6454410231 -gdb_107203,CCC12CC3NC3C1O2,3.8655,1.22478,1.10555,3.0516,77.89,-0.2368,0.0711,0.3079,1174.92,0.171641,-403.114009,-403.105921,-403.104976,-403.146652,31.865,-1904.591471458,-1917.2916261091,-1928.552902623,-1768.8267617631 -gdb_107204,CCC12CC3OC3C1N2,3.78737,1.23125,1.10691,2.4414,77.15,-0.235,0.0667,0.3017,1166.3258,0.172252,-403.12034,-403.112381,-403.111437,-403.152798,31.486,-1908.5642309371,-1921.3453342491,-1932.607238272,-1772.6834320771 -gdb_107205,CCC12CC3OC3C1O2,3.89068,1.23601,1.11356,3.2504,73.82,-0.2578,0.06,0.3178,1150.0099,0.158869,-422.997926,-422.989938,-422.988994,-423.030529,31.075,-1844.0192827061,-1855.8936355131,-1866.562543531,-1714.9670367841 -gdb_107206,CCC12CN3CC3C1N2,3.75311,1.21931,1.09724,0.2265,81.17,-0.2155,0.0649,0.2803,1194.1553,0.184427,-383.225094,-383.216952,-383.216008,-383.257693,32.356,-1962.027370228,-1975.5821921371,-1987.437092165,-1819.4974860041 -gdb_107207,CCC12CN3CC3C1O2,3.86876,1.23805,1.12348,1.3219,77.71,-0.2227,0.0676,0.2903,1163.8712,0.171612,-403.114123,-403.106065,-403.10512,-403.146718,31.658,-1904.663007484,-1917.3819874051,-1928.643263919,-1768.8681773571 -gdb_107208,COC12CC1C1CC1C2,3.77084,1.24551,1.11619,0.8533,81.37,-0.2405,0.0838,0.3243,1174.0495,0.18333,-387.05837,-387.050203,-387.049259,-387.090795,32.686,-2018.2816695511,-2031.8214312441,-2043.676331272,-1876.002788927 -gdb_107209,COC12CC1C1CN1C2,3.82494,1.26724,1.13518,1.921,77.96,-0.2221,0.0759,0.298,1142.3486,0.171739,-403.094126,-403.086101,-403.085157,-403.126485,31.697,-1892.1147100111,-1904.8543977291,-1916.116301752,-1756.1717877601 -gdb_107210,COC12CC1C1NC1C2,3.8273,1.26664,1.13322,1.0938,78.2,-0.2341,0.0736,0.3077,1141.0211,0.172042,-403.103416,-403.095441,-403.094497,-403.135687,31.764,-1897.944268621,-1910.715331789,-1921.977235812,-1761.9461255781 -gdb_107211,COC12CC1C1OC1C2,3.85498,1.27771,1.142,1.2285,74.23,-0.249,0.0768,0.3258,1116.1641,0.159245,-422.988619,-422.980734,-422.97979,-423.02086,30.998,-1838.1790564431,-1850.1180426771,-1860.786950695,-1708.8996522631 -gdb_107212,COC12CC1N1CC1C2,3.91078,1.26023,1.13215,2.3614,77.99,-0.2264,0.0802,0.3067,1143.2384,0.171493,-403.093219,-403.085168,-403.084224,-403.125604,31.807,-1891.545559348,-1904.268931832,-1915.530835855,-1755.618952331 -gdb_107213,OCC12CC1C1CC1C2,3.66481,1.19695,1.07148,1.5125,81.38,-0.2408,0.0736,0.3144,1195.8563,0.183974,-387.064854,-387.056642,-387.055698,-387.097484,32.859,-2022.3504379071,-2035.861961695,-2047.716861723,-1880.2001966281 -gdb_107214,OCC12CC1C1CC1O2,3.65559,1.28733,1.13357,2.4045,74.04,-0.238,0.0721,0.3101,1119.857,0.159836,-422.985602,-422.97774,-422.976796,-423.017985,31.335,-1836.28586179,-1848.2392807311,-1858.908188749,-1707.095563888 -gdb_107215,OCC12CC1C1CN1C2,3.69922,1.22182,1.09172,1.9635,77.92,-0.218,0.0665,0.2844,1162.0912,0.172361,-403.101395,-403.093331,-403.092386,-403.133936,31.88,-1896.6760729321,-1909.3912877991,-1920.652564313,-1760.847357319 -gdb_107216,OCC12CC1C1NC1C2,3.69902,1.21258,1.08347,1.9741,77.71,-0.2359,0.0721,0.308,1163.574,0.172967,-403.111893,-403.103985,-403.10304,-403.14422,31.78,-1903.2636624141,-1916.0767686851,-1927.338045199,-1767.3006598751 -gdb_107217,OCC12CC1C1OC1C2,3.7233,1.22354,1.09159,1.1732,73.74,-0.2516,0.0751,0.3267,1138.4201,0.160216,-422.997136,-422.989329,-422.988384,-423.029419,30.991,-1843.5235505961,-1855.511482532,-1866.179763041,-1714.270501794 -gdb_107218,OCC12CC1N1CC1C2,3.80282,1.2096,1.0867,1.3918,77.94,-0.2261,0.0693,0.2954,1164.4322,0.172203,-403.100195,-403.092117,-403.091173,-403.132742,31.953,-1895.923062132,-1908.629491873,-1919.891395896,-1760.0981115731 -gdb_107219,OCC12CC3CC3C1N2,3.83168,1.1949,1.08581,2.3184,77.02,-0.2327,0.0721,0.3048,1169.6226,0.173149,-403.112113,-403.104194,-403.10325,-403.14466,31.677,-1903.4017143941,-1916.207918066,-1927.469822089,-1767.576763835 -gdb_107220,OCC12CC3CC3C1O2,3.89532,1.22348,1.11337,1.8417,73.69,-0.2509,0.0726,0.3235,1137.7854,0.160274,-423.000262,-422.992434,-422.99149,-423.032711,31.029,-1845.4851437301,-1857.459897977,-1868.128805995,-1716.336261422 -gdb_107221,OCC12CC3NC3C1N2,3.8771,1.22332,1.11106,3.5142,73.72,-0.2345,0.066,0.3004,1130.8625,0.16218,-419.15947,-419.151809,-419.150865,-419.191793,30.518,-1784.514486763,-1796.5934075041,-1807.262315522,-1654.926348155 -gdb_107222,OCC12CC3NC3C1O2,3.95031,1.23059,1.11271,3.1008,70.53,-0.242,0.0651,0.307,1117.2712,0.148612,-439.035452,-439.02773,-439.026785,-439.067874,30.264,-1718.9630140961,-1730.115104044,-1740.190388548,-1596.174563012 -gdb_107223,OCC12CC3OC3C1N2,3.89791,1.23261,1.11623,2.2078,69.74,-0.2415,0.0595,0.301,1108.1674,0.149348,-439.042828,-439.035249,-439.034305,-439.075111,29.8,-1723.5915204801,-1734.833344215,-1744.909256228,-1600.7158456451 -gdb_107224,OCC12CC3OC3C1O2,3.97284,1.24232,1.12019,2.6241,66.53,-0.2586,0.0523,0.3109,1092.849,0.135802,-458.919081,-458.911452,-458.910508,-458.951473,29.491,-1658.2101027521,-1668.5319982931,-1678.014914301,-1542.140390531 -gdb_107225,OCC12CN1C1CC1C2,3.72388,1.24005,1.10174,0.9067,77.74,-0.2276,0.0676,0.2952,1155.6301,0.172132,-403.101631,-403.093547,-403.092603,-403.134191,32.039,-1896.824165056,-1909.5268297431,-1920.788733766,-1761.0073721141 -gdb_107226,OCC12CN3CC3C1N2,3.88282,1.21528,1.10282,1.7444,73.75,-0.2214,0.0582,0.2795,1138.2095,0.161406,-419.147084,-419.139293,-419.138349,-419.179585,30.744,-1776.742160289,-1788.7395048601,-1799.408412878,-1647.265718283 -gdb_107227,OCC12CN3CC3C1O2,3.95287,1.24313,1.1298,1.5389,70.42,-0.2273,0.0585,0.2858,1107.3165,0.148487,-439.034869,-439.027153,-439.026208,-439.067283,30.115,-1718.5971763491,-1729.753031351,-1739.828315855,-1595.803705193 -gdb_107228,CC12CC1C1CC21CO,2.79887,1.42849,1.10301,1.6852,82.18,-0.1986,0.0719,0.2705,1166.7146,0.181472,-387.015723,-387.006688,-387.005743,-387.049153,35.121,-1991.520293228,-2004.5153771091,-2016.369649628,-1849.8720591491 -gdb_107229,CC12CC1C1NC21CO,2.8711,1.41284,1.09959,1.3723,78.46,-0.1992,0.0559,0.2551,1153.2685,0.17011,-403.059035,-403.050103,-403.049159,-403.092449,34.361,-1870.094791692,-1882.265328747,-1893.52723277,-1734.8138914361 -gdb_107230,CC12CC1C1OC21CO,2.93482,1.42975,1.1164,2.0672,74.58,-0.2294,0.0616,0.291,1127.5813,0.157777,-422.948827,-422.940315,-422.939371,-422.981583,33.205,-1813.2092183151,-1824.7547564061,-1835.423664424,-1684.2529812701 -gdb_107231,CC12CC1N1CC21CO,2.84153,1.48936,1.14909,2.6055,78.16,-0.2215,0.0662,0.2877,1119.2714,0.170631,-403.060279,-403.051808,-403.050864,-403.092935,33.546,-1870.875412888,-1883.3352315921,-1894.597135615,-1735.11886081 -gdb_107232,CC12CN1C1CC21CO,2.88831,1.44167,1.11614,2.5908,78.61,-0.2108,0.0675,0.2783,1138.6237,0.169777,-403.056523,-403.047631,-403.046687,-403.089852,34.265,-1868.5184890841,-1880.7141264991,-1891.976030522,-1733.184250563 -gdb_107233,CC12NC1C1CC21CO,2.85258,1.42765,1.10705,2.7755,79,-0.198,0.0699,0.2679,1145.9971,0.169871,-403.058248,-403.049341,-403.048397,-403.091586,34.363,-1869.600942109,-1881.7871668891,-1893.049070912,-1734.272351169 -gdb_107234,CC12NC1C1NC21CO,2.92578,1.40659,1.09631,2.3995,75.35,-0.1952,0.0547,0.25,1137.535,0.15831,-419.090613,-419.081822,-419.080877,-419.123897,33.658,-1741.30609955,-1752.675935121,-1763.34421563,-1612.320997091 -gdb_107235,CC12NC1C1OC21CO,3.00595,1.42106,1.11236,3.2385,71.45,-0.2215,0.0544,0.2759,1112.5701,0.145945,-438.980374,-438.971954,-438.97101,-439.013105,32.528,-1684.401073394,-1695.11516206,-1705.191074073,-1561.806522591 -gdb_107236,CC12OC1C1CC21CO,2.47277,1.60734,1.17336,1.4699,74.78,-0.2284,0.0622,0.2906,1092.3861,0.157424,-422.949334,-422.94061,-422.939666,-422.982567,33.533,-1813.5273653781,-1824.939871561,-1835.608779579,-1684.8704501261 -gdb_107237,CC12OC1C1NC21CO,2.97279,1.40134,1.09637,2.6681,71.36,-0.2146,0.0496,0.2642,1121.5561,0.145501,-438.978073,-438.969304,-438.96836,-439.011453,33.028,-1682.957175185,-1693.4522632101,-1703.528175223,-1560.769877723 -gdb_107238,CC12OC1C1OC21CO,3.05761,1.41384,1.11012,2.4765,67.52,-0.2502,0.0418,0.292,1098.0671,0.133134,-458.866041,-458.857663,-458.856719,-458.898828,31.883,-1624.9270253921,-1634.778916692,-1644.2618327,-1509.1051792261 -gdb_107239,CCC12CC1C1CC21C,2.7378,1.40657,1.08529,0.5053,89.03,-0.1991,0.0912,0.2903,1229.9191,0.205075,-351.094672,-351.085522,-351.084578,-351.128061,36.328,-2177.394734118,-2192.0953874611,-2205.136279499,-2022.6058340701 -gdb_107240,CCC12CC1C1CC21O,2.38681,1.66603,1.21717,1.1255,81.76,-0.2055,0.0711,0.2766,1113.8142,0.181362,-387.01854,-387.009712,-387.008768,-387.051469,35.207,-1993.287986081,-2006.4129643251,-2018.267864353,-1851.3253699931 -gdb_107241,CCC12CC1C1NC21C,2.78788,1.40824,1.09029,1.8164,85.8,-0.1979,0.0826,0.2805,1208.2442,0.193517,-367.137811,-367.128791,-367.127847,-367.171106,35.556,-2055.8606735251,-2069.7537227851,-2082.201618818,-1907.3901615981 -gdb_107242,CCC12CC1C1OC21C,2.82255,1.4057,1.09177,2.0191,81.75,-0.2201,0.0721,0.2923,1191.2719,0.180755,-387.025628,-387.016668,-387.015723,-387.058935,34.906,-1997.735769873,-2010.7779169291,-2022.632189448,-1856.0103521871 -gdb_107243,CCC12CC1N1CC21C,2.82582,1.41837,1.09771,1.7033,85.4,-0.2113,0.0797,0.2911,1201.8461,0.193387,-367.135795,-367.126773,-367.125829,-367.169186,35.467,-2054.595615381,-2068.4874096231,-2080.935305656,-1906.1853443181 -gdb_107244,CCC12CN1C1CC21C,2.7953,1.44961,1.10902,1.5888,85.52,-0.2111,0.08,0.2911,1194.1331,0.193423,-367.136208,-367.127217,-367.126272,-367.169448,35.459,-2054.854776598,-2068.766023619,-2081.213292143,-1906.349751676 -gdb_107245,CCC12CN1C1CC21O,2.41629,1.72914,1.25326,2.5642,78.24,-0.216,0.0653,0.2813,1075.8867,0.169699,-403.058916,-403.05022,-403.049276,-403.091761,34.335,-1870.020118121,-1882.3387473001,-1893.600651323,-1734.3821652441 -gdb_107246,CCC12NC1C1CC21C,2.80041,1.4129,1.09711,1.8968,85.76,-0.1975,0.0763,0.2738,1206.2531,0.193535,-367.138174,-367.129149,-367.128205,-367.171521,35.561,-2056.088459292,-2069.978371007,-2082.42626704,-1907.650577833 -gdb_107247,CCC12NC1C1CC21O,2.43668,1.66204,1.20828,1.0679,78.53,-0.2046,0.0688,0.2734,1098.8596,0.169913,-403.06114,-403.052457,-403.051512,-403.094001,34.391,-1871.4156981371,-1883.7424849331,-1895.003761447,-1735.787785404 -gdb_107248,CCC12NC1C1NC21C,2.85455,1.40767,1.09468,3.114,82.61,-0.1925,0.072,0.2645,1190.1224,0.181581,-383.170002,-383.161029,-383.160085,-383.203362,34.963,-1927.4566444,-1940.49000633,-1952.344906358,-1785.4042945251 -gdb_107249,CCC12NC1C1OC21C,2.89378,1.40365,1.09457,3.5473,78.56,-0.2124,0.064,0.2764,1174.3038,0.168811,-403.057713,-403.048779,-403.047835,-403.091148,34.307,-1869.265224794,-1881.4345068311,-1892.696410854,-1733.997502227 -gdb_107250,CCC12OC1C1CC21C,2.4572,1.56876,1.18952,1.8927,81.72,-0.2206,0.069,0.2896,1143.8912,0.180627,-387.026959,-387.017935,-387.016991,-387.060405,34.976,-1998.570984352,-2011.5729708321,-2023.42787086,-1856.932790417 -gdb_107251,CCC12OC1C1CC21O,2.47504,1.65215,1.2031,1.1077,74.5,-0.2274,0.06,0.2874,1087.0628,0.157166,-422.947905,-422.939283,-422.938339,-422.980789,33.729,-1812.6306550171,-1824.107167118,-1834.776075136,-1683.754739124 -gdb_107252,CCC12OC1C1NC21C,2.48716,1.57714,1.18381,3.353,78.62,-0.2132,0.0624,0.2757,1127.9072,0.168841,-403.058556,-403.049634,-403.04869,-403.091964,34.279,-1869.7942148811,-1881.9710270261,-1893.232931049,-1734.5095495711 -gdb_107253,CCC12OC1C1OC21C,2.51499,1.58324,1.18124,3.3198,74.69,-0.2427,0.0502,0.2929,1111.8899,0.156082,-422.944632,-422.935766,-422.934822,-422.978064,33.613,-1810.5768180601,-1821.900217965,-1832.569125983,-1682.044777099 -gdb_107254,COC12CC1C1CC21C,2.73656,1.53538,1.15476,0.9048,82.45,-0.1925,0.0903,0.2828,1144.034,0.180894,-387.006975,-386.99803,-386.997086,-387.040306,34.858,-1986.0308444961,-1999.0824041871,-2010.937304215,-1844.3204870261 -gdb_107255,COC12CC1C1CC21O,2.47002,1.74757,1.26218,0.3842,74.85,-0.2063,0.0705,0.2768,1048.033,0.157379,-422.931254,-422.922667,-422.921723,-422.963916,33.679,-1802.1820026581,-1813.680477574,-1824.349385592,-1673.166779767 -gdb_107256,COC12CC1C1NC21C,2.52017,1.64602,1.21085,1.2712,79.11,-0.2037,0.082,0.2857,1097.9266,0.169337,-403.052128,-403.04328,-403.042336,-403.085268,34.136,-1865.760587029,-1877.9838348401,-1889.245738863,-1730.307749307 -gdb_107257,COC12CC1C1OC21C,2.81704,1.53146,1.15867,2.1644,75.13,-0.2104,0.0705,0.2809,1108.0129,0.156588,-422.936196,-422.927435,-422.926491,-422.969519,33.451,-1805.2831521361,-1816.672440486,-1827.341348504,-1676.6827126941 -gdb_107258,COC12CC1N1CC21C,2.82599,1.54786,1.16727,1.7831,78.96,-0.2048,0.0808,0.2856,1116.8128,0.169102,-403.047578,-403.038748,-403.037804,-403.080839,34.036,-1862.905421079,-1875.139964052,-1886.401868075,-1727.528511946 -gdb_107259,OCC12CC1C1CC21O,2.44606,1.73118,1.24218,2.6808,74.68,-0.204,0.0601,0.2641,1049.6763,0.158041,-422.941509,-422.93294,-422.931996,-422.974319,33.705,-1808.6171074531,-1820.1268775311,-1830.795785549,-1679.694755894 -gdb_107260,OCC12CN1C1CC21O,2.45641,1.80023,1.26213,4.1006,71.18,-0.225,0.0526,0.2776,1019.2542,0.14678,-438.981404,-438.973283,-438.972339,-439.013611,32.424,-1685.047407664,-1695.949121521,-1706.025033534,-1562.124042145 -gdb_107261,OCC12NC1C1CC21O,2.93041,1.42945,1.12273,1.1141,71.2,-0.2077,0.0585,0.2661,1098.9865,0.146729,-438.983013,-438.97461,-438.973666,-439.015684,32.935,-1686.0570696451,-1696.781825964,-1706.857737977,-1563.424868302 -gdb_107262,OCC12OC1C1CC21O,2.50446,1.73222,1.23086,2.1615,67.28,-0.2368,0.0452,0.282,1019.765,0.13434,-458.868952,-458.860874,-458.85993,-458.90123,31.847,-1626.7537040911,-1636.7938480911,-1646.276764099,-1510.612455844 -gdb_107263,CCC12CC1C1CC2C1,3.06469,1.37222,1.23356,0.1827,88.64,-0.2412,0.0916,0.3328,1156.7607,0.208261,-351.124005,-351.116083,-351.115138,-351.156161,32.951,-2195.8014556151,-2211.2726900101,-2224.312954539,-2040.2388369701 -gdb_107264,CCC12CC1C1CC2O1,3.11828,1.39272,1.24522,1.5605,80.98,-0.2399,0.0875,0.3274,1117.1819,0.183995,-387.043,-387.035197,-387.034253,-387.075197,31.717,-2008.6368562211,-2022.4050311901,-2034.259931218,-1866.2149035451 -gdb_107265,CCC12CN1C1CC2C1,2.82361,1.61118,1.31581,1.4136,84.91,-0.2239,0.0949,0.3188,1077.4239,0.19678,-367.160806,-367.153112,-367.152168,-367.192792,32.046,-2070.29024298,-2085.0153691741,-2097.463265207,-1920.998321772 -gdb_107266,CCC12NC1C1CC2O1,3.23723,1.38899,1.25901,1.5359,77.55,-0.2288,0.0732,0.302,1094.4647,0.172395,-403.085142,-403.077447,-403.076503,-403.117309,30.977,-1886.4771691551,-1899.4239348431,-1910.685838866,-1750.413765176 -gdb_107267,CCC12OC1C1CC2C1,2.88636,1.55781,1.29108,1.8457,80.7,-0.2448,0.0837,0.3285,1076.8503,0.184084,-387.052597,-387.044897,-387.043953,-387.084651,31.485,-2014.659060094,-2028.49186849,-2040.346768518,-1872.147373631 -gdb_107268,CCC12OC1C1CC2O1,3.32057,1.38852,1.27243,0.3294,73.52,-0.2358,0.0726,0.3084,1075.3258,0.159584,-422.969264,-422.961622,-422.960678,-423.001479,30.343,-1826.0336197481,-1838.125090669,-1848.793998687,-1696.737900334 -gdb_107269,COC12CC1C1CC2C1,3.18907,1.45812,1.30054,0.9351,81.94,-0.2416,0.0988,0.3404,1078.8946,0.184191,-387.037557,-387.029843,-387.028898,-387.069557,31.45,-2005.221324734,-2019.0453480041,-2030.899620523,-1862.675752785 -gdb_107270,COC12CC1C1CC2O1,3.2833,1.46468,1.30717,2.4859,74.29,-0.2384,0.088,0.3265,1043.4883,0.159875,-422.95375,-422.946177,-422.945233,-422.985739,30.196,-1816.2984451221,-1828.433214164,-1839.102122182,-1686.8609086741 -gdb_107271,OCC12CC1C1CC2C1,3.09937,1.39455,1.24786,1.3675,81.88,-0.2496,0.0756,0.3252,1098.4657,0.184867,-387.044594,-387.036887,-387.035943,-387.076679,31.605,-2009.6371055671,-2023.4655214,-2035.320421428,-1867.1448718831 -gdb_107272,OCC12CC1C1CC2O1,3.13834,1.42326,1.26357,1.1387,74.13,-0.2415,0.0704,0.3118,1056.9203,0.160603,-422.963815,-422.956228,-422.955283,-422.995915,30.383,-1822.6143232071,-1834.740307123,-1845.408587632,-1693.2464402581 -gdb_107273,OCC12CN1C1CC2C1,2.95446,1.63056,1.40772,2.4383,77.45,-0.2411,0.0831,0.3242,999.8407,0.173869,-403.085591,-403.078323,-403.077379,-403.117356,30.136,-1886.758920696,-1899.9736327271,-1911.23553675,-1750.443258099 -gdb_107274,OCC12NC1C1CC2C1,3.23159,1.38931,1.25965,2.764,78.53,-0.2237,0.0658,0.2894,1076.9046,0.17328,-403.087183,-403.079592,-403.078647,-403.119225,30.84,-1887.757915024,-1900.7699416481,-1912.031218162,-1751.61607242 -gdb_107275,OCC12NC1C1CC2O1,3.27286,1.41302,1.27338,2.1453,70.87,-0.2329,0.0607,0.2935,1036.7782,0.148931,-439.004863,-438.997385,-438.99644,-439.036937,29.648,-1699.768141295,-1711.073343439,-1721.148627943,-1576.761317079 -gdb_107276,OCC12OC1C1CC2C1,2.93559,1.59964,1.31848,1.6125,74.05,-0.2485,0.0601,0.3085,1017.3568,0.160523,-422.97246,-422.964893,-422.963949,-423.004538,30.258,-1828.0391385121,-1840.1776726081,-1850.846580626,-1698.6574503651 -gdb_107277,OCC12OC1C1CC2O1,3.36329,1.40124,1.27904,1.334,66.35,-0.2424,0.0606,0.303,1021.0892,0.136486,-458.89008,-458.882782,-458.881838,-458.922087,28.803,-1640.0117142431,-1650.541315263,-1660.024231271,-1523.700411057 -gdb_107278,CCC12CC1C1CCC21,3.1241,1.27432,1.11435,0.2854,88.82,-0.2263,0.0824,0.3087,1227.738,0.206767,-351.110307,-351.101839,-351.100895,-351.143204,34.09,-2187.205837333,-2202.3344518141,-2215.375343852,-2032.1082028571 -gdb_107279,CCC12CC1C1COC21,3.252,1.29467,1.13976,1.7585,81.77,-0.2382,0.0675,0.3057,1176.7543,0.183051,-387.033724,-387.025516,-387.024572,-387.066514,32.328,-2002.8160827371,-2016.3301165611,-2028.185016589,-1860.7662428981 -gdb_107280,CCC12CC1C1OCC21,3.25276,1.28646,1.12889,2.005,81.51,-0.2384,0.0658,0.3042,1176.5012,0.182993,-387.033738,-387.025549,-387.024604,-387.066476,32.338,-2002.8248678631,-2016.3508243581,-2028.205096877,-1860.7423975561 -gdb_107281,CCC12CN1C1COC21,3.37497,1.30261,1.15207,0.5041,78.12,-0.228,0.0525,0.2806,1151.8973,0.171266,-403.071642,-403.063547,-403.062603,-403.104382,31.571,-1878.005797655,-1890.7015597431,-1901.963463766,-1742.301956333 -gdb_107282,CCC12NC1C1COC21,3.27269,1.33594,1.16517,2.9449,78.51,-0.2232,0.0628,0.286,1141.9972,0.17149,-403.07158,-403.063495,-403.062551,-403.104292,31.56,-1877.966892097,-1890.668929275,-1901.930833298,-1742.245480523 -gdb_107283,CCC12NC1C1OCC21,3.42242,1.28214,1.14007,3.2544,78.25,-0.2237,0.0635,0.2873,1154.0499,0.171501,-403.071405,-403.063349,-403.062405,-403.104047,31.544,-1877.8570780221,-1890.5773129611,-1901.839216984,-1742.091740818 -gdb_107284,CCC12OC1C1CCC21,3.37016,1.25148,1.15486,1.7356,81.71,-0.244,0.0775,0.3215,1185.9632,0.182432,-387.039577,-387.031233,-387.030289,-387.072586,32.693,-2006.4888929141,-2019.917585514,-2031.772485542,-1864.576477546 -gdb_107285,CCC12OC1C1COC21,3.32992,1.36315,1.18669,2.6549,74.64,-0.2391,0.054,0.2931,1113.7347,0.158731,-422.957943,-422.949916,-422.948972,-422.990708,30.861,-1818.9295903591,-1830.779470315,-1841.448378333,-1689.979000895 -gdb_107286,CCC12OC1C1OCC21,3.5393,1.2528,1.16132,3.1113,74.35,-0.2405,0.0566,0.2971,1140.5082,0.158702,-422.957109,-422.949121,-422.948177,-422.98981,30.853,-1818.4062478531,-1830.28060066,-1840.949508678,-1689.415497813 -gdb_107287,COC12CC1C1CCC21,3.3026,1.32129,1.16734,0.9205,81.81,-0.2304,0.0852,0.3157,1151.4934,0.182705,-387.023675,-387.015438,-387.014493,-387.05638,32.587,-1996.5102447961,-2010.0060808591,-2021.860353378,-1854.4070666921 -gdb_107288,COC12CC1C1COC21,3.45095,1.33813,1.19207,0.8022,74.75,-0.2362,0.0662,0.3024,1102.8663,0.158968,-422.946387,-422.938403,-422.937459,-422.978974,30.839,-1811.6780963551,-1823.5549591981,-1834.223867216,-1682.6158102891 -gdb_107289,COC12CC1C1OCC21,3.45066,1.33322,1.18357,1.742,74.58,-0.241,0.066,0.307,1100.8948,0.158939,-422.946438,-422.938491,-422.937547,-422.978975,30.811,-1811.7100993141,-1823.6101799901,-1834.279088008,-1682.6164377981 -gdb_107290,COC12CC1N1CCC21,3.45015,1.32644,1.17943,2.2699,78.46,-0.2099,0.0735,0.2834,1126.2558,0.171105,-403.059612,-403.05151,-403.050566,-403.092274,31.615,-1870.4568643851,-1883.1482339101,-1894.410137933,-1734.7040773611 -gdb_107291,OCC12CC1C1CCC21,3.20631,1.26414,1.11314,1.4844,81.58,-0.2334,0.071,0.3045,1178.4428,0.183571,-387.031688,-387.023509,-387.022565,-387.064396,32.674,-2001.538474413,-2015.070705998,-2026.925606026,-1859.4371788361 -gdb_107292,OCC12CC1C1COC21,3.32382,1.29181,1.14115,2.5614,74.51,-0.2432,0.0611,0.3042,1125.0274,0.159869,-422.954789,-422.946875,-422.94593,-422.987395,30.89,-1816.9504269731,-1828.871215446,-1839.539495955,-1687.9000635781 -gdb_107293,OCC12CC1C1OCC21,3.32904,1.28081,1.12917,0.9488,74.35,-0.2434,0.058,0.3014,1125.7268,0.159842,-422.954907,-422.947024,-422.94608,-422.987442,30.88,-1817.0244730351,-1828.9647142871,-1839.633622305,-1687.9295565011 -gdb_107294,OCC12CN1C1CCC21,3.3126,1.30968,1.21257,1.8153,77.71,-0.226,0.0673,0.2933,1114.4724,0.172207,-403.073247,-403.065345,-403.064401,-403.105601,31.62,-1879.0129496,-1891.829820925,-1903.091724948,-1743.066889804 -gdb_107295,OCC12CN1C1COC21,3.44357,1.30095,1.15333,1.2256,70.94,-0.2366,0.0437,0.2802,1099.9733,0.148003,-438.99121,-438.983389,-438.982444,-439.023828,30.161,-1691.2007609181,-1702.290727475,-1712.366011979,-1568.535301598 -gdb_107296,OCC12NC1C1CCC21,4.02354,1.18337,1.09913,2.2103,78.28,-0.2197,0.0571,0.2768,1168.6573,0.172291,-403.074497,-403.066504,-403.065559,-403.106876,31.8,-1879.79733585,-1892.557103856,-1903.81838037,-1743.866963779 -gdb_107297,OCC12NC1C1COC21,3.33566,1.34007,1.16823,3.233,71.32,-0.2355,0.0535,0.289,1089.3948,0.148264,-438.991575,-438.983788,-438.982844,-439.024072,30.118,-1691.4298017031,-1702.541103566,-1712.617015579,-1568.688413794 -gdb_107298,OCC12NC1C1OCC21,3.4962,1.28001,1.14072,2.2066,71.18,-0.2339,0.0529,0.2868,1102.8646,0.148307,-438.99149,-438.983749,-438.982805,-439.023893,30.081,-1691.376463438,-1702.516630715,-1712.592542728,-1568.576089683 -gdb_107299,OCC12OC1C1CCC21,3.41179,1.27326,1.16614,1.4659,74.92,-0.2474,0.0603,0.3076,1126.7788,0.158948,-422.958267,-422.950127,-422.949183,-422.991048,31.429,-1819.132903275,-1830.911874714,-1841.580782732,-1690.192353955 -gdb_107300,OCC12OC1C1COC21,3.42334,1.35735,1.18752,3.1088,67.43,-0.2455,0.0445,0.29,1064.5719,0.135592,-458.877677,-458.86999,-458.869046,-458.910258,29.327,-1632.2287201161,-1642.514220135,-1651.997136143,-1516.277607096 -gdb_107301,OCC12OC1C1OCC21,3.57822,1.27782,1.17307,3.2836,67.61,-0.2419,0.0488,0.2907,1080.7974,0.135125,-458.875896,-458.868078,-458.867133,-458.908477,29.623,-1631.1111265871,-1641.3144229271,-1650.7967114261,-1515.160013567 -gdb_107302,CC1=CC2CC2(CO)C1,2.747,1.23277,1.03092,1.3181,84.46,-0.2193,0.0245,0.2438,1262.1609,0.182622,-387.094313,-387.085391,-387.084447,-387.127646,34.678,-2040.8362255381,-2053.9022179361,-2065.757117964,-1899.1271230861 -gdb_107303,CC1=CC2NC2(CO)C1,4.06183,1.04984,0.94135,2.2435,81.03,-0.2217,0.0173,0.239,1306.3489,0.171253,-403.134537,-403.125746,-403.124801,-403.167718,33.882,-1917.4729762101,-1929.7319920341,-1940.993268548,-1782.045866357 -gdb_107304,CC1=CC2OC2(CO)C1,2.91818,1.21046,1.0136,1.8911,76.8,-0.2366,0.0048,0.2414,1240.5338,0.158258,-423.018608,-423.009838,-423.008894,-423.051991,33.338,-1856.997423844,-1868.381064613,-1879.049972631,-1728.434634942 -gdb_107305,CC1=NC2CC2(CO)O1,2.72334,1.41647,1.12108,1.7826,72.34,-0.2422,0.0176,0.2598,1137.7837,0.147245,-439.088696,-439.080157,-439.079213,-439.121918,32.09,-1752.3741032921,-1763.0135183871,-1773.0894304,-1630.087659408 -gdb_107306,CCC12CC(C)=CC1N2,3.23898,1.13014,0.94264,1.8446,88.02,-0.2169,0.0141,0.231,1350.7969,0.194476,-367.215591,-367.206443,-367.205499,-367.249281,35.301,-2104.6683235451,-2118.4810516531,-2130.928947686,-1956.4456776731 -gdb_107307,CCC12CC(C)=CC1O2,3.35989,1.12988,0.94758,1.9164,84.23,-0.2315,0.0094,0.2409,1332.8969,0.18143,-387.098258,-387.089144,-387.0882,-387.131995,34.779,-2043.3117485431,-2056.2572592131,-2068.112159241,-1901.8561597271 -gdb_107308,CCC12CC1C=C(C)C2,3.11329,1.1292,0.93716,0.2753,91.94,-0.214,0.0291,0.2431,1374.9005,0.20571,-351.17137,-351.162092,-351.161148,-351.205073,36.143,-2225.5234194001,-2240.1437515911,-2253.184643629,-2070.9315571781 -gdb_107309,CCC12CC1N=C(C)O2,3.06761,1.27741,1.02466,1.4534,79.8,-0.2343,0.0257,0.26,1242.9995,0.170425,-403.167974,-403.159075,-403.158131,-403.201553,33.596,-1938.4549946431,-1950.646239495,-1961.908143518,-1803.2776333721 -gdb_107310,CCC12CC1N=C(N)O2,3.12815,1.2924,1.03644,1.7651,76.36,-0.2149,0.0552,0.27,1203.1853,0.160042,-419.223055,-419.214514,-419.21357,-419.256059,33.125,-1824.414646528,-1835.9413593491,-1846.610267367,-1695.2538415491 -gdb_107311,COC12CC1C=C(C)C2,3.35259,1.16196,0.97338,1.2055,85.17,-0.2188,0.0248,0.2436,1298.732,0.181646,-387.084278,-387.075238,-387.074294,-387.11773,34.656,-2034.539172723,-2047.5311190591,-2059.386019087,-1892.904743842 -gdb_107312,NC1=NC2CC2(CO)O1,2.77058,1.43091,1.13637,1.9425,68.89,-0.222,0.0474,0.2694,1099.2603,0.136823,-455.143662,-455.135453,-455.134509,-455.176348,31.682,-1638.261591642,-1648.218904454,-1657.701820462,-1522.016176901 -gdb_107313,CCC12CC1C=CC2=O,2.67642,1.59305,1.14971,3.3443,81.12,-0.2359,-0.0506,0.1853,1106.1507,0.159794,-385.918216,-385.909962,-385.909018,-385.950934,31.892,-1930.676393079,-1942.3844560011,-1953.053364019,-1801.9523343641 -gdb_107314,CCC12CN1C=CC2=O,2.6773,1.65086,1.17154,2.6782,78.04,-0.2401,-0.052,0.1881,1074.4536,0.1481,-401.959635,-401.951544,-401.950599,-401.992234,30.946,-1808.063017006,-1818.9841836421,-1829.059468146,-1685.641658687 -gdb_107315,CCC12NC1C=CC2=O,2.7203,1.60946,1.15481,3.5808,77.34,-0.2322,-0.058,0.1741,1085.5469,0.148099,-401.953211,-401.945027,-401.944083,-401.985887,31.265,-1804.03189919,-1814.894707489,-1824.970619502,-1681.658859064 -gdb_107316,CCC12OC1C=CC2=O,2.76054,1.62151,1.15907,3.0817,73.21,-0.2417,-0.0718,0.1699,1068.1976,0.135314,-421.834109,-421.825966,-421.825022,-421.866865,30.647,-1741.5652607671,-1751.565244191,-1761.048160199,-1625.979985494 -gdb_107317,COC12CC1C=CC2=O,2.70483,1.70649,1.20092,3.004,74.47,-0.2301,-0.0571,0.173,1037.1201,0.135631,-421.827168,-421.819141,-421.818197,-421.859609,30.466,-1737.209720798,-1747.282495266,-1756.765411274,-1621.4267801901 -gdb_107318,OCC12CC1C=CC2=O,2.75261,1.6402,1.17694,4.1534,74.12,-0.2507,-0.0625,0.1882,1039.6353,0.137121,-421.842765,-421.835101,-421.834157,-421.874843,29.831,-1746.9969786711,-1757.297538906,-1766.780454914,-1630.986252296 -gdb_107319,OCC12CN1C=CC2=O,2.7609,1.70353,1.20138,3.5983,71.12,-0.2514,-0.064,0.1874,1007.0237,0.125395,-437.88299,-437.875491,-437.874547,-437.914936,28.873,-1623.6343568521,-1633.149275819,-1642.039195822,-1513.9181732561 -gdb_107320,OCC12NC1C=CC2=O,2.74975,1.58076,1.13907,3.2111,70.31,-0.2325,-0.0572,0.1753,1049.945,0.124834,-437.875267,-437.867276,-437.866332,-437.907848,29.899,-1618.7881048451,-1627.9942893841,-1636.884209387,-1509.470389464 -gdb_107321,OCC12OC1C=CC2=O,2.83622,1.66263,1.17846,4.3626,66.23,-0.2519,-0.0843,0.1676,1006.6885,0.112455,-457.755176,-457.747603,-457.746659,-457.78726,28.705,-1555.7008600211,-1564.280790578,-1572.577714576,-1452.8088368 -gdb_107322,CC1C=CC2CC12CO,2.4621,1.53531,1.15677,1.4729,83.41,-0.2245,0.0228,0.2473,1140.6832,0.182713,-387.085283,-387.076408,-387.075464,-387.118519,34.534,-2035.1698192681,-2048.2653045891,-2060.120204617,-1893.3998484431 -gdb_107323,CC1C=CC2NC12CO,2.54526,1.54211,1.17041,2.8427,79.96,-0.2286,0.0162,0.2447,1115.5311,0.171232,-403.125272,-403.116507,-403.115563,-403.15851,33.743,-1911.659105325,-1923.9344363831,-1935.196340406,-1776.267763485 -gdb_107324,CC1C=CC2OC12CO,2.63023,1.55625,1.17621,1.655,75.25,-0.2468,-0.0022,0.2446,1091.3537,0.15895,-423.01311,-423.004569,-423.003625,-423.046203,32.803,-1853.5473793621,-1865.0747196921,-1875.74362771,-1724.8026128501 -gdb_107325,CC1N=CN2CC12CO,2.24136,1.59261,1.34156,2.1199,74.75,-0.2472,-0.0006,0.2466,1066.5312,0.160077,-419.18908,-419.180619,-419.179675,-419.222141,32.279,-1803.095028253,-1814.671941794,-1825.340849812,-1673.969991287 -gdb_107326,CCC12CC1C=CC2C,2.41255,1.49801,1.13775,0.2608,90.07,-0.2223,0.0231,0.2454,1202.3115,0.206103,-351.163094,-351.15398,-351.153035,-351.196567,35.879,-2220.330154916,-2235.0533985831,-2248.093663112,-2065.5939656241 -gdb_107327,CCC12CC1C=CC2O,2.4993,1.52975,1.15913,1.5796,82.72,-0.2309,0.0081,0.239,1145.9024,0.182745,-387.088853,-387.080018,-387.079074,-387.121992,34.607,-2037.410026398,-2050.5306120791,-2062.385512107,-1895.5791872001 -gdb_107328,CCC12NC1C=CC2C,2.50298,1.50525,1.15216,1.5822,86.48,-0.2249,0.0163,0.2412,1175.2514,0.19477,-367.20404,-367.195095,-367.194151,-367.237332,35.043,-2097.419967086,-2111.360079521,-2123.807975554,-1948.947572632 -gdb_107329,CCC12NC1C=CC2O,2.6291,1.53011,1.19242,2.4649,78.91,-0.232,0.0026,0.2346,1112.2081,0.171717,-403.132115,-403.123567,-403.122623,-403.165075,33.387,-1915.953149412,-1928.364649923,-1939.626553946,-1780.38736007 -gdb_107330,CCC12OC1C=CC2C,2.57459,1.51994,1.15848,1.7166,82.43,-0.2416,0.0031,0.2446,1153.4203,0.181977,-387.089789,-387.080854,-387.07991,-387.123376,34.405,-2037.997374822,-2051.055209603,-2062.910109631,-1896.447659656 -gdb_107331,CCC12OC1C=CC2O,2.69582,1.5477,1.19657,1.977,74.97,-0.2485,-0.0117,0.2368,1092.1081,0.158863,-423.015461,-423.006915,-423.005971,-423.048563,32.84,-1855.0226530211,-1866.546855806,-1877.215763824,-1726.28353409 -gdb_107332,COC12CC1C=CC2C,2.45483,1.59139,1.19035,1.0437,83.3,-0.226,0.019,0.245,1131.2156,0.181936,-387.076249,-387.067332,-387.066387,-387.109529,34.442,-2029.5009029621,-2042.5700329051,-2054.424305424,-1887.758542533 -gdb_107333,COC12CC1C=CC2O,2.5251,1.62699,1.2125,1.5136,75.92,-0.2301,0.0032,0.2333,1076.403,0.158737,-423.001235,-422.99265,-422.991706,-423.034093,33.106,-1846.0957099871,-1857.5954399211,-1868.264347939,-1717.2034788601 -gdb_107334,OCC12CC1C=CC2O,2.60217,1.56536,1.18489,2.8425,75.89,-0.2385,0.0019,0.2403,1079.2038,0.15958,-423.009511,-423.001006,-423.000061,-423.04243,33.036,-1851.288974471,-1862.8389051251,-1873.507185634,-1722.4350213931 -gdb_107335,OCC12NC1C=CC2O,2.70993,1.57362,1.21252,2.6156,71.75,-0.2449,-0.0081,0.2368,1047.3342,0.148837,-439.054333,-439.046235,-439.045291,-439.086913,31.577,-1730.811011525,-1741.727158089,-1751.803070102,-1608.121706863 -gdb_107336,OCC12OC1C=CC2O,2.71308,1.59149,1.23245,2.8321,67.85,-0.2619,-0.0215,0.2404,1026.8896,0.135663,-458.935702,-458.927498,-458.926554,-458.968495,31.299,-1668.6399298411,-1678.601007707,-1688.083923715,-1552.821848729 -gdb_107337,CCC12CC1C=CCC2,3.14362,1.2392,1.0386,0.3752,90.74,-0.219,0.0249,0.2439,1266.8537,0.207649,-351.168744,-351.16005,-351.159106,-351.201705,34.786,-2223.875580766,-2238.8623782131,-2251.903270251,-2068.8181068661 -gdb_107338,CCC12CC1C=CCO2,3.20554,1.33065,1.10091,0.8896,83.86,-0.217,0.0165,0.2335,1187.0434,0.182944,-387.08493,-387.076375,-387.075431,-387.117859,33.579,-2034.9483085911,-2048.2445967921,-2060.09949682,-1892.9856925031 -gdb_107339,CCC12CC1N=COC2,3.34609,1.28266,1.07521,2.2622,79.13,-0.2297,0.0191,0.2488,1180.0491,0.172294,-403.152176,-403.143781,-403.142837,-403.185152,32.162,-1928.541607461,-1941.0491168491,-1952.311020872,-1792.9858582631 -gdb_107340,CCC12CCC=CC1N2,3.24398,1.25322,1.04765,1.5821,87.13,-0.219,0.0089,0.2279,1240.235,0.196319,-367.213021,-367.204421,-367.203477,-367.246045,33.966,-2103.0556254151,-2117.2122284551,-2129.660124488,-1954.4150585491 -gdb_107341,CCC12CCC=CC1O2,3.3535,1.2657,1.06265,1.6704,83.34,-0.2353,0.004,0.2393,1215.3624,0.183302,-387.098619,-387.090059,-387.089114,-387.131703,33.38,-2043.538279292,-2056.8314299481,-2068.685702467,-1901.6729270991 -gdb_107342,COC12CC1C=CCC2,3.25745,1.30534,1.08896,1.2115,83.89,-0.2229,0.0206,0.2435,1187.7205,0.183473,-387.083174,-387.0747,-387.073756,-387.115925,33.322,-2033.846402787,-2047.1935192171,-2059.048419245,-1891.772090097 -gdb_107343,COC12CC1N=COC2,2.98003,1.41226,1.26186,1.617,72.07,-0.2291,0.0142,0.2433,1061.2581,0.148121,-439.063996,-439.055786,-439.054842,-439.096907,30.713,-1736.874630992,-1747.7204965481,-1757.796408561,-1614.3930318091 -gdb_107344,OCC12CC1C=CCC2,3.17757,1.26068,1.05135,1.3015,83.77,-0.2215,0.0244,0.2459,1204.2196,0.184186,-387.090002,-387.081522,-387.080578,-387.122797,33.491,-2038.1310342391,-2051.4743856151,-2063.329285643,-1896.0843319451 -gdb_107345,OCC12CC1C=CCO2,3.21958,1.35255,1.10977,2.1739,76.42,-0.2271,0.0098,0.2369,1127.834,0.160003,-423.007067,-422.998904,-422.99796,-423.03968,31.939,-1849.7553424751,-1861.5198812071,-1872.188789225,-1720.7093716431 -gdb_107346,OCC12CC1N=COC2,3.36964,1.29721,1.08288,1.3645,71.89,-0.2364,0.0139,0.2502,1121.3171,0.149091,-439.074431,-439.06635,-439.065406,-439.10718,30.697,-1743.422687407,-1754.3495016241,-1764.425413637,-1620.8394317661 -gdb_107347,OCC12CCC=CC1N2,3.31151,1.26729,1.06075,2.1358,79.55,-0.2273,0.0027,0.23,1176.967,0.173405,-403.136829,-403.128644,-403.1277,-403.169556,32.254,-1918.911226838,-1931.550513116,-1942.812417139,-1783.199227899 -gdb_107348,OCC12CCC=CC1O2,3.39802,1.28276,1.07391,1.6613,75.9,-0.2411,-0.0019,0.2392,1153.8723,0.160275,-423.021087,-423.012931,-423.011987,-423.053829,31.754,-1858.5530186551,-1870.32194995,-1880.990857968,-1729.587996484 -gdb_107349,CCC12CC(=O)CC1N2,3.25841,1.16133,0.9732,1.801,78.83,-0.2473,-0.0247,0.2226,1266.5974,0.171011,-403.166742,-403.158092,-403.157148,-403.200321,33.059,-1937.6819035551,-1950.0293981481,-1961.291302171,-1802.504542284 -gdb_107350,CCC12CC(=O)CC1O2,3.37059,1.16718,0.97914,3.147,75.18,-0.2461,-0.0192,0.2269,1246.9777,0.158099,-423.052438,-423.04383,-423.042886,-423.086091,32.486,-1878.2260533141,-1889.7113505411,-1900.3802585591,-1749.8326918421 -gdb_107351,CCC12CC1CC(=N)O2,2.94696,1.30349,1.03772,3.081,80.36,-0.2444,0.0275,0.2719,1220.3705,0.171359,-403.167138,-403.158584,-403.15764,-403.200466,32.935,-1937.9303971191,-1950.3381325761,-1961.600036599,-1802.5955310891 -gdb_107352,CCC12CC1CC(=O)C2,3.15388,1.15266,0.96725,2.8816,82.3,-0.2387,-0.0154,0.2233,1291.5511,0.182364,-387.122582,-387.113796,-387.112852,-387.156207,33.908,-2058.5752774591,-2071.7266110811,-2083.581511109,-1917.0494076351 -gdb_107353,CCC12CC1CC(=O)N2,3.024,1.2302,0.99968,3.8495,79.48,-0.2344,0.0295,0.264,1246.8874,0.171857,-403.192209,-403.183639,-403.182695,-403.225444,33.21,-1953.6626752581,-1966.0603705711,-1977.322274594,-1818.2694508911 -gdb_107354,CCC12CC1CC(=O)O2,2.95707,1.30405,1.03717,4.1391,75.45,-0.2663,0.0118,0.2782,1201.0393,0.159209,-423.070065,-423.061693,-423.060749,-423.103208,31.967,-1889.2871544571,-1900.9205438081,-1911.589451826,-1760.5737633951 -gdb_107355,CCC12CC1NC(=O)C2,3.32181,1.15546,0.97153,3.7172,79.06,-0.2357,0.0288,0.2645,1266.0703,0.171951,-403.190305,-403.181766,-403.180822,-403.223497,33.113,-1952.4678981221,-1964.885046214,-1976.146950237,-1817.0476908681 -gdb_107356,CCC12CC1NC(=O)N2,3.23098,1.23146,1.01582,4.047,75.39,-0.2316,0.0513,0.2829,1213.4393,0.160666,-419.248375,-419.239928,-419.238983,-419.281357,32.772,-1840.3031744081,-1851.8888730751,-1862.5571535841,-1711.1285642311 -gdb_107357,CCC12CC1NC(=O)O2,3.1398,1.30393,1.05029,4.682,71.82,-0.2505,0.0478,0.2984,1170.993,0.148001,-439.127443,-439.11917,-439.118226,-439.160402,31.53,-1776.6881945151,-1787.4945270041,-1797.570439017,-1654.236715764 -gdb_107358,CCC12CC1OC(=N)C2,3.40762,1.15852,0.97932,3.1096,80.04,-0.2451,0.0264,0.2715,1265.8896,0.171462,-403.162852,-403.154338,-403.153394,-403.196154,32.839,-1935.2408935451,-1947.6737293621,-1958.935633385,-1799.889712281 -gdb_107359,CCC12CC1OC(=N)O2,3.20277,1.30426,1.0528,4.1193,73.17,-0.2449,0.0543,0.2992,1174.3934,0.147356,-439.0933,-439.085072,-439.084127,-439.126334,31.308,-1755.2631547281,-1766.0977251221,-1776.1730096261,-1632.858739152 -gdb_107360,CCC12CC1OC(=O)C2,3.41879,1.15577,0.9764,4.383,74.9,-0.2678,0.0106,0.2784,1246.5032,0.159263,-423.065665,-423.057318,-423.056374,-423.098809,31.893,-1886.5261148571,-1898.1751919331,-1908.8440999511,-1757.8133513041 -gdb_107361,CCC12CC1OC(=O)N2,3.31548,1.22911,1.01609,5.0601,71.68,-0.2504,0.0474,0.2978,1197.867,0.147995,-439.124845,-439.11657,-439.115626,-439.15785,31.544,-1775.0579261331,-1785.8630036041,-1795.9389156171,-1652.635312796 -gdb_107362,CCC12CC1OC(=O)O2,3.22336,1.30211,1.05271,5.0841,68.09,-0.2788,0.0389,0.3177,1154.2427,0.135515,-459.001935,-458.993935,-458.99299,-459.034782,30.08,-1710.2017334381,-1720.2908231401,-1729.7731116391,-1594.4175378121 -gdb_107363,CCC12CN1CC(=O)C2,3.23189,1.17458,0.98207,2.1637,78.82,-0.2284,-0.0238,0.2046,1259.8458,0.170533,-403.158863,-403.150229,-403.149285,-403.192364,33.075,-1932.737760144,-1945.0952948811,-1956.357198904,-1797.511453171 -gdb_107364,COC12CC1CC(=O)C2,3.35846,1.19335,1.00828,2.4071,75.49,-0.2415,-0.0193,0.2222,1213.505,0.158253,-423.035529,-423.027,-423.026056,-423.068834,32.44,-1867.6155036331,-1879.150374071,-1889.819282089,-1739.003769029 -gdb_107365,COC12CC1NC(=O)C2,3.54731,1.198,1.01247,3.4141,72.39,-0.2411,0.0248,0.2659,1188.5468,0.147705,-439.102627,-439.094296,-439.093352,-439.135589,31.72,-1761.115931171,-1771.8858681381,-1781.961780151,-1638.6663349471 -gdb_107366,COC12CC1OC(=N)C2,3.63555,1.20258,1.02093,2.9023,73.29,-0.2484,0.0224,0.2707,1188.3072,0.147227,-439.074504,-439.066194,-439.06525,-439.107601,31.425,-1743.4684955641,-1754.2516102201,-1764.327522233,-1621.103613055 -gdb_107367,COC12CC1OC(=O)C2,3.64966,1.19992,1.01799,4.333,68.23,-0.2619,0.0062,0.2681,1168.9672,0.135038,-458.977073,-458.968933,-458.967989,-459.010014,30.473,-1694.6006046801,-1704.6018431221,-1714.08475913,-1578.8753949 -gdb_107368,OCC12CC(=O)CC1N2,3.3829,1.15458,0.97644,1.8708,71.38,-0.2512,-0.0289,0.2223,1210.6633,0.147993,-439.088775,-439.080484,-439.07954,-439.122197,31.447,-1752.4236765031,-1763.2187138301,-1773.294625843,-1630.2627344191 -gdb_107369,OCC12CC(=O)CC1O2,3.43989,1.17075,0.98337,2.8738,67.86,-0.25,-0.0231,0.2269,1190.0827,0.134958,-458.973324,-458.965063,-458.964119,-459.006753,30.944,-1692.2480734391,-1702.173383292,-1711.6562993,-1576.8290880511 -gdb_107370,OCC12CC1CC(=N)O2,2.98625,1.31001,1.03948,1.8715,73.04,-0.2539,0.0203,0.2742,1166.263,0.148168,-439.087468,-439.079236,-439.078291,-439.120627,31.448,-1751.6035222401,-1762.4355825981,-1772.510867102,-1629.2775452891 -gdb_107371,OCC12CC1CC(=O)C2,3.19038,1.15675,0.96973,2.9214,74.99,-0.2426,-0.0194,0.2232,1235.2291,0.159138,-423.044231,-423.035761,-423.034816,-423.077595,32.486,-1873.0760869511,-1884.64798042,-1895.316260929,-1744.5013753781 -gdb_107372,OCC12CC1CC(=O)N2,3.02613,1.26172,1.01364,4.5106,72.62,-0.2352,0.0308,0.266,1182.7484,0.148443,-439.113117,-439.104781,-439.103836,-439.146187,31.853,-1767.6985005811,-1778.4653000031,-1788.540584507,-1645.316675329 -gdb_107373,OCC12CC1CC(=O)O2,2.99592,1.31077,1.03878,3.3399,68.17,-0.2736,0.0042,0.2778,1146.987,0.136037,-458.990432,-458.982398,-458.981453,-459.023376,30.455,-1702.9834974111,-1713.051251807,-1722.533540306,-1587.2601701581 -gdb_107374,OCC12CC1NC(=O)C2,3.37943,1.16575,0.97872,4.4217,72.27,-0.2374,0.0285,0.2659,1206.8158,0.148465,-439.110223,-439.101885,-439.100941,-439.143333,31.811,-1765.8824895351,-1776.6480339391,-1786.723945952,-1643.5257646431 -gdb_107375,OCC12CC1NC(=O)N2,3.26837,1.24106,1.0202,4.4821,68.34,-0.2354,0.0497,0.2851,1156.8632,0.137273,-455.169738,-455.161541,-455.160597,-455.202566,31.451,-1654.6245163261,-1664.5893592461,-1674.072275254,-1538.468207863 -gdb_107376,OCC12CC1NC(=O)O2,3.19257,1.30708,1.05057,3.8561,64.6,-0.256,0.0413,0.2973,1118.0953,0.124845,-475.047439,-475.039504,-475.03856,-475.080215,30.007,-1590.1517316301,-1599.3924291641,-1608.2823491671,-1480.700356832 -gdb_107377,OCC12CC1OC(=N)C2,3.43951,1.16367,0.98138,3.169,72.86,-0.2511,0.022,0.2731,1209.6922,0.148195,-439.083786,-439.07556,-439.074616,-439.116878,31.429,-1749.293034102,-1760.128859514,-1770.204771527,-1626.925014048 -gdb_107378,OCC12CC1OC(=N)N2,4.15135,1.13777,1.01641,3.587,69.6,-0.228,0.0498,0.2778,1169.9841,0.136667,-455.136555,-455.128395,-455.127451,-455.169393,31.276,-1633.8018851791,-1643.7899459321,-1653.2728619401,-1517.6518518061 -gdb_107379,OCC12CC1OC(=N)O2,3.26894,1.30295,1.05169,3.0937,65.95,-0.2532,0.0472,0.3004,1122.601,0.124203,-475.012974,-475.005088,-475.004144,-475.045826,29.768,-1568.5246339451,-1577.79607942,-1586.685999423,-1459.120949831 -gdb_107380,OCC12CC1OC(=O)C2,3.44017,1.1627,0.97869,3.9949,67.79,-0.2711,0.0059,0.277,1189.9838,0.136024,-458.986438,-458.978389,-458.977445,-459.019352,30.474,-1700.4772264651,-1710.535568226,-1720.018484234,-1584.7350739421 -gdb_107381,OCC12CC1OC(=O)N2,3.32876,1.25667,1.02939,5.4923,64.96,-0.2515,0.0492,0.3007,1134.5565,0.124561,-475.045006,-475.036958,-475.036013,-475.077872,30.193,-1588.6250022331,-1597.79479125,-1606.684083744,-1479.230103245 -gdb_107382,OCC12CC1OC(=O)O2,3.30591,1.29557,1.04979,3.6355,60.96,-0.2828,0.0315,0.3143,1103.9033,0.112333,-494.921252,-494.913586,-494.912642,-494.953903,28.569,-1523.2391919421,-1531.760136653,-1540.057060651,-1420.446942652 -gdb_107383,OCC12CN1CC(=O)C2,3.23524,1.18491,0.98574,2.2181,71.48,-0.2343,-0.0272,0.2071,1202.9699,0.14723,-439.079227,-439.070854,-439.06991,-439.112582,31.714,-1746.432220571,-1757.1758021601,-1767.251714173,-1624.229235384 -gdb_107384,CC1=CC2(CO)CC2C1,3.78735,1.04593,0.93429,1.3985,85.05,-0.2188,0.024,0.2428,1336.0087,0.182471,-387.092201,-387.083167,-387.082223,-387.125703,34.846,-2039.51092653,-2052.5066379201,-2064.361537948,-1897.907873099 -gdb_107385,CC1=CC2(CO)CN2C1,3.08535,1.18418,0.96656,0.9224,81.75,-0.2126,0.0206,0.2332,1282.3804,0.170541,-403.128924,-403.119934,-403.11899,-403.162571,34.02,-1913.9507681931,-1926.0849097261,-1937.346813749,-1778.8160775341 -gdb_107386,CC1=CC2(CO)NC2C1,3.99521,1.0523,0.93374,0.9848,81.44,-0.221,0.0196,0.2406,1315.0685,0.170927,-403.133326,-403.124283,-403.123339,-403.166959,34.206,-1916.7130628111,-1928.8139463671,-1940.07585039,-1781.5695870261 -gdb_107387,CC1=CC2(CO)OC2C1,3.29331,1.15207,0.95413,2.2498,77.51,-0.2369,0.0058,0.2427,1277.2841,0.158395,-423.020161,-423.011404,-423.01046,-423.053635,33.208,-1857.971945321,-1869.3637437071,-1880.0326517251,-1729.466259738 -gdb_107388,CC1=NC2(CO)CC2O1,3.18314,1.25444,1.0142,2.1504,72.67,-0.2414,0.0153,0.2568,1198.6467,0.147365,-439.088312,-439.079777,-439.078833,-439.121694,31.996,-1752.133139836,-1762.775064967,-1772.85097698,-1629.947097392 -gdb_107389,CCC12CC1CC(C)=C2,3.00093,1.13989,0.93835,0.261,92.56,-0.2144,0.0289,0.2434,1380.729,0.205677,-351.171338,-351.162004,-351.16106,-351.205132,36.232,-2225.503339112,-2240.0885307991,-2253.129422837,-2070.9685802091 -gdb_107390,CCC12CC1OC(C)=N2,3.20988,1.22504,1.00559,0.9202,80.02,-0.2355,0.0248,0.2603,1262.0773,0.17038,-403.166627,-403.157724,-403.15678,-403.200195,33.635,-1937.6097400201,-1949.798474836,-1961.060378859,-1802.4254761501 -gdb_107391,CCC12CC1OC(N)=N2,3.27668,1.23953,1.01706,1.4592,76.57,-0.2166,0.0543,0.2709,1220.8363,0.159972,-419.221866,-419.213322,-419.212377,-419.254853,33.183,-1823.668538327,-1835.1933686211,-1845.86164913,-1694.4970656951 -gdb_107392,CCC12NC1CC(C)=C2,3.13924,1.1407,0.94233,1.4291,88.93,-0.2198,0.0238,0.2436,1358.1248,0.194244,-367.212145,-367.202961,-367.202016,-367.245805,35.442,-2102.505927531,-2116.2960653151,-2128.743333839,-1954.264456389 -gdb_107393,CCC12OC1CC(C)=C2,3.2386,1.14579,0.94964,1.8732,84.91,-0.2311,0.0111,0.2423,1335.5778,0.181423,-387.098496,-387.08937,-387.088426,-387.132219,34.802,-2043.4610956851,-2056.399076247,-2068.253976275,-1901.996721743 -gdb_107394,COC12CC1CC(C)=C2,3.24519,1.16985,0.97403,1.0817,85.55,-0.2192,0.0243,0.2435,1304.7235,0.181645,-387.083796,-387.07473,-387.073785,-387.117268,34.705,-2034.2367133851,-2047.212344487,-2059.066617006,-1892.614834684 -gdb_107395,NC1=NC2(CO)CC2O1,3.22974,1.27619,1.028,3.0629,69.23,-0.225,0.0454,0.2704,1155.6964,0.136978,-455.1439,-455.135732,-455.134788,-455.176691,31.549,-1638.410938784,-1648.393979465,-1657.876895473,-1522.231412488 -gdb_107396,CC1CC2(CO)CC2O1,3.19211,1.11717,0.94898,0.4882,78.38,-0.2379,0.0769,0.3148,1307.8536,0.182321,-424.215363,-424.206341,-424.205397,-424.24915,34.57,-1980.1203372251,-1993.1229512141,-2004.977851242,-1838.440100187 -gdb_107397,CC1CC2CC2(CO)C1,2.91194,1.13654,1.04755,1.4059,84.73,-0.2559,0.0678,0.3237,1294.9463,0.206558,-388.291573,-388.282176,-388.281232,-388.325617,36.172,-2164.2760309641,-2178.8210620751,-2191.861954113,-2009.6421256391 -gdb_107398,CC1CC2CC2(CO)O1,2.47757,1.39497,1.1011,1.6704,78.17,-0.2389,0.0749,0.3137,1202.3553,0.182419,-424.219993,-424.211041,-424.210097,-424.253741,34.464,-1983.0257038951,-1996.0722435141,-2007.9271435421,-1841.3209940061 -gdb_107399,CC1CC2NC2(CO)C1,3.70254,1.03364,0.92767,2.2948,81.71,-0.2319,0.0593,0.2912,1352.9986,0.195347,-404.337553,-404.328459,-404.327515,-404.371455,35.144,-2044.5247234401,-2058.3707095251,-2070.818605558,-1896.1790858041 -gdb_107400,CC1CC2OC2(CO)C1,3.11918,1.15975,1.0807,1.5381,77.86,-0.2535,0.0641,0.3176,1237.6495,0.18236,-424.224351,-424.215254,-424.21431,-424.258101,34.59,-1985.7603881171,-1998.7159389311,-2010.5708389591,-1844.056933246 -gdb_107401,CC1CN2CC2(CO)C1,3.01426,1.18122,1.09972,1.911,80.85,-0.2311,0.0771,0.3083,1238.9679,0.195261,-404.333044,-404.323996,-404.323052,-404.366802,34.897,-2041.695285359,-2055.5701368581,-2068.018032891,-1893.259286427 -gdb_107402,CC1OC2CC2(CO)O1,2.65003,1.4181,1.12197,0.7328,71.23,-0.2479,0.077,0.3249,1147.7809,0.158107,-460.143341,-460.134623,-460.133679,-460.176762,33.07,-1798.5926511781,-1810.0082949061,-1820.677202924,-1669.797683946 -gdb_107403,CCC12CC(C)CC1O2,3.02265,1.18288,1.05424,1.7768,84.82,-0.2499,0.0855,0.3353,1293.4856,0.205875,-388.305272,-388.296012,-388.295068,-388.339101,35.825,-2172.8722767551,-2187.5032765991,-2200.544168637,-2018.1034569951 -gdb_107404,CCC12CC(O)CC1N2,3.04759,1.18901,1.06846,2.6169,81.54,-0.2278,0.0677,0.2955,1252.8735,0.195569,-404.346943,-404.338033,-404.337089,-404.380289,34.938,-2050.4170329501,-2064.3784806911,-2076.826376724,-1901.7225003101 -gdb_107405,CCC12CC(O)CC1O2,3.10097,1.21425,1.09702,2.8249,77.62,-0.2537,0.0828,0.3365,1217.5845,0.182896,-424.235163,-424.226488,-424.225544,-424.268385,34.012,-1992.5450154251,-2005.7653750371,-2017.6202750651,-1850.5102358021 -gdb_107406,CCC12CC1CC(C)C2,2.91808,1.12631,0.99524,0.268,92.04,-0.2525,0.0813,0.3337,1373.0476,0.229947,-352.370777,-352.36121,-352.360266,-352.404806,37.41,-2350.310486649,-2366.5265742271,-2380.753458275,-2182.5522305891 -gdb_107407,CCC12CC1CC(C)O2,2.76135,1.24592,1.00177,1.2643,85.81,-0.2293,0.0826,0.3119,1317.397,0.205504,-388.29735,-388.288018,-388.287074,-388.331354,36.058,-2167.9011504571,-2182.4869696531,-2195.527861691,-2013.242144772 -gdb_107408,CCC12CC1CC(O)C2,2.98678,1.1599,1.04313,1.4134,85.22,-0.2519,0.0741,0.326,1290.6304,0.206584,-388.299721,-388.290611,-388.289667,-388.333168,35.963,-2169.388974296,-2184.1141004901,-2197.154992528,-2014.3804460981 -gdb_107409,CCC12CC1OC(C)C2,3.17385,1.11,0.94621,1.4635,85.6,-0.231,0.0848,0.3157,1366.3597,0.205441,-388.293494,-388.28414,-388.283196,-388.32756,36.034,-2165.4814757531,-2180.0534897511,-2193.094381789,-2010.8613756261 -gdb_107410,CCC12CC1OC(C)O2,3.01188,1.2444,1.02101,1.0329,78.66,-0.2391,0.0892,0.3283,1264.7179,0.181224,-424.221376,-424.212279,-424.211335,-424.255126,34.636,-1983.8935488421,-1996.8490996561,-2008.7039996841,-1842.1900939711 -gdb_107411,CCC12CN1CC(O)C2,3.06318,1.17944,1.05666,1.3375,81.68,-0.2192,0.0706,0.2898,1260.6473,0.194856,-404.337922,-404.328936,-404.327992,-404.371317,35.116,-2044.756274261,-2058.6700313181,-2071.117927351,-1896.092489562 -gdb_107412,CN1CC2OC2(CO)C1,2.87758,1.22977,1.03032,1.9864,75.79,-0.2031,0.0611,0.2642,1237.4086,0.170125,-440.254093,-440.245012,-440.244067,-440.287977,33.756,-1855.8195894511,-1867.896000156,-1879.15727667,-1720.577594753 -gdb_107413,COC12CC1CC(C)C2,3.07346,1.1681,1.04228,0.9517,85.16,-0.2418,0.0834,0.3252,1291.6286,0.205862,-388.284721,-388.275376,-388.274432,-388.318556,35.933,-2159.976339296,-2174.554000875,-2187.594892913,-2005.21128459 -gdb_107414,COC12CC1CC(O)C2,3.13945,1.2043,1.09377,1.0634,78.34,-0.2413,0.0733,0.3145,1210.7561,0.182514,-424.213398,-424.204506,-424.203562,-424.246661,34.48,-1978.8872820401,-1991.971472199,-2003.826372227,-1836.8782302861 -gdb_107415,COC12CC1OC(C)C2,3.38681,1.14926,0.98518,1.8591,78.91,-0.2347,0.0895,0.3242,1287.7175,0.181324,-424.206105,-424.197009,-424.196065,-424.239857,34.575,-1974.310858903,-1987.2670372261,-1999.121937254,-1832.60865905 -gdb_107416,OCC12CC(O)CC1N2,3.12226,1.19131,1.08134,3.5433,74.08,-0.2356,0.0635,0.2992,1192.405,0.172608,-440.269809,-440.261279,-440.260335,-440.302988,33.274,-1865.6815208951,-1878.1036890591,-1889.365593082,-1729.9971323521 -gdb_107417,OCC12CC(O)CC1O2,3.15395,1.21829,1.1029,2.483,70.35,-0.2578,0.0694,0.3272,1161.7274,0.159753,-460.155989,-460.147668,-460.146724,-460.188931,32.506,-1806.5293850101,-1818.1941498111,-1828.8630578291,-1677.4338409671 -gdb_107418,OCC12CC1CC(O)C2,3.02926,1.16389,1.04833,2.4854,77.9,-0.254,0.0704,0.3244,1232.7693,0.183462,-424.222075,-424.213296,-424.212352,-424.255246,34.493,-1984.3321776331,-1997.4872763091,-2009.342176337,-1842.265395051 -gdb_107419,OCC12CN1CC(O)C2,3.10066,1.18489,1.0612,2.1414,74.34,-0.2267,0.067,0.2937,1203.4269,0.171601,-440.258914,-440.250212,-440.249268,-440.292121,33.733,-1858.84481034,-1871.159046956,-1882.420950979,-1723.177992049 -gdb_107420,CCC12CC1CC1CC21,2.56649,1.40477,1.27186,0.295,87.95,-0.237,0.0813,0.3182,1166.4238,0.207554,-351.143554,-351.135154,-351.13421,-351.176217,34.151,-2208.068629056,-2223.2399141491,-2236.280806187,-2052.8241574741 -gdb_107421,CCC12CC1CC1OC21,3.0004,1.36621,1.1686,1.8686,81.18,-0.2482,0.0831,0.3313,1156.1284,0.183321,-387.075097,-387.066924,-387.06598,-387.107636,32.555,-2028.7780125941,-2042.3140092331,-2054.168909261,-1886.5706679961 -gdb_107422,CCC12CC1CN1CC21,2.92246,1.37327,1.15744,1.4904,84.73,-0.2175,0.0794,0.2969,1176.3201,0.195764,-367.181042,-367.172763,-367.171819,-367.213642,33.24,-2082.9885151041,-2097.3465485331,-2109.794444566,-1934.0818844221 -gdb_107423,CCC12CC1OC1CC21,2.69329,1.43388,1.28765,1.5247,80.81,-0.2279,0.0838,0.3118,1117.2116,0.1831,-387.059284,-387.051102,-387.050157,-387.091814,32.822,-2018.855212777,-2032.3855618351,-2044.239834354,-1876.6422205981 -gdb_107424,CCC12CN1CC1NC21,2.7,1.45878,1.33322,2.1892,81.28,-0.2185,0.0727,0.2911,1097.0849,0.184391,-383.227174,-383.21908,-383.218136,-383.259619,32.407,-1963.332588948,-1976.9175312891,-1988.772431317,-1820.706068338 -gdb_107425,CCC12CN1CC1OC21,2.74475,1.4637,1.34393,1.1885,77.32,-0.2231,0.0688,0.2918,1075.4148,0.171572,-403.112032,-403.104001,-403.103057,-403.144549,31.638,-1903.350886165,-1916.086808829,-1927.348712852,-1767.507110336 -gdb_107426,CCC12NC1CC1NC21,2.70314,1.41377,1.27096,2.672,81.65,-0.219,0.0711,0.2901,1126.1497,0.184514,-383.226061,-383.217929,-383.216985,-383.258582,32.55,-1962.6341714311,-1976.1952684301,-1988.050168458,-1820.055341505 -gdb_107427,CCC12NC1CC1OC21,3.07522,1.3898,1.17289,3.2419,77.97,-0.2333,0.0684,0.3017,1132.6984,0.171717,-403.112179,-403.104135,-403.103191,-403.144624,31.784,-1903.4431299881,-1916.170895035,-1927.432799058,-1767.5541735111 -gdb_107428,CCC12NC1CN1CC21,2.77305,1.41147,1.27702,2.4147,81.4,-0.2188,0.0728,0.2915,1121.3055,0.184477,-383.226707,-383.218603,-383.217659,-383.259238,32.329,-1963.039542245,-1976.618209496,-1988.473109524,-1820.466987409 -gdb_107429,CCC12OC1CC1CC21,2.77279,1.39126,1.26065,1.8554,80.93,-0.25,0.0833,0.3333,1135.5633,0.183449,-387.078609,-387.070454,-387.069509,-387.111193,32.558,-2030.981824202,-2044.529116003,-2056.383388522,-1888.802717509 -gdb_107430,CCC12OC1CC1NC21,2.8031,1.40353,1.26385,3.1737,77.71,-0.2368,0.0718,0.3085,1114.0797,0.171704,-403.113635,-403.105553,-403.104608,-403.146221,31.862,-1904.3567830921,-1917.060702797,-1928.321979311,-1768.5563053841 -gdb_107431,CCC12OC1CC1OC21,2.84874,1.4097,1.2738,3.3028,73.68,-0.257,0.0616,0.3185,1092.2435,0.158891,-422.997767,-422.989769,-422.988825,-423.030345,31.102,-1843.9195087751,-1855.7875864921,-1866.45649451,-1714.851575128 -gdb_107432,CCC12OC1CN1CC21,2.87572,1.39981,1.2715,1.4311,77.57,-0.2224,0.0698,0.2923,1108.888,0.171668,-403.113562,-403.105531,-403.104587,-403.146104,31.629,-1904.3109749351,-1917.046897599,-1928.308801622,-1768.482886831 -gdb_107433,COC12CC1CC1CC21,2.70382,1.45912,1.3272,1.3202,80.97,-0.2337,0.0778,0.3115,1094.8847,0.18341,-387.056852,-387.048701,-387.047757,-387.089249,32.65,-2017.329110889,-2030.878912726,-2042.733812754,-1875.0326600131 -gdb_107434,COC12CC1CC1NC21,3.05362,1.4313,1.2188,1.3365,78.23,-0.2302,0.0716,0.3018,1102.1038,0.172013,-403.102231,-403.094235,-403.093291,-403.13449,31.817,-1897.2006704561,-1909.9585559351,-1921.220459958,-1761.1949973051 -gdb_107435,COC12CC1CC1OC21,3.12251,1.43309,1.22874,0.7768,74.3,-0.2466,0.0816,0.3282,1080.7587,0.159296,-422.987177,-422.979286,-422.978341,-423.019373,31.03,-1837.274188465,-1849.2094096451,-1859.877690154,-1707.9665463801 -gdb_107436,COC12CC1CN1CC21,3.05756,1.43663,1.21548,1.9702,77.91,-0.2219,0.0792,0.301,1101.5411,0.171701,-403.093541,-403.085522,-403.084578,-403.125852,31.723,-1891.7476172461,-1904.4910700181,-1915.752974041,-1755.7745745631 -gdb_107437,COC12CC1OC1CC21,2.84348,1.48722,1.34672,1.2565,73.92,-0.2245,0.0777,0.3022,1046.0583,0.158829,-422.971144,-422.963177,-422.962232,-423.0035,31.368,-1827.213336668,-1839.1008671641,-1849.769147673,-1698.006096023 -gdb_107438,OCC12CC1CC1CC21,2.60111,1.4372,1.27813,1.2622,81.37,-0.2387,0.0745,0.3131,1113.0679,0.184147,-387.065049,-387.056886,-387.055942,-387.097505,32.837,-2022.472802162,-2036.0150738911,-2047.869973919,-1880.213374317 -gdb_107439,OCC12CC1CC1CN21,2.8175,1.48672,1.21496,2.6986,77.77,-0.2381,0.0782,0.3163,1091.4973,0.17261,-403.105099,-403.097214,-403.09627,-403.137419,31.662,-1899.0003662681,-1911.827905246,-1923.089809269,-1763.0329711661 -gdb_107440,OCC12CC1CC1NC21,2.94131,1.38455,1.17157,1.1967,77.82,-0.2356,0.0749,0.3105,1119.1638,0.172989,-403.112589,-403.104659,-403.103715,-403.144916,31.824,-1903.7004086781,-1916.4997097511,-1927.761613774,-1767.7374061391 -gdb_107441,OCC12CC1CC1OC21,3.01011,1.38532,1.18018,1.9545,73.88,-0.2573,0.0759,0.3332,1098.1786,0.160187,-422.997587,-422.98974,-422.988796,-423.029888,31.076,-1843.8065571551,-1855.769388731,-1866.438296749,-1714.5648035151 -gdb_107442,OCC12CC1CN1CC21,2.96013,1.39021,1.16987,1.937,77.94,-0.2181,0.0669,0.285,1119.6862,0.172345,-403.101227,-403.093164,-403.092219,-403.133735,31.919,-1896.5706514201,-1909.286493796,-1920.54777031,-1760.7212280101 -gdb_107443,OCC12CC1OC1CC21,2.75006,1.43851,1.28859,1.9973,73.72,-0.2334,0.0597,0.2932,1068.1456,0.15955,-422.979993,-422.971954,-422.97101,-423.012578,31.614,-1832.766163809,-1844.608513657,-1855.277421675,-1703.702622725 -gdb_107444,OCC12CN1CC1CC21,2.66564,1.48195,1.32776,1.7337,77.12,-0.2254,0.0756,0.301,1069.217,0.172751,-403.106352,-403.098442,-403.097498,-403.13879,31.671,-1899.786635045,-1912.598486298,-1923.860390321,-1763.893286005 -gdb_107445,OCC12CN1CC1NC21,2.74109,1.48375,1.35074,1.6314,73.93,-0.2272,0.0712,0.2984,1041.0923,0.16135,-419.150791,-419.143047,-419.142102,-419.183129,30.8,-1779.0683361521,-1791.095173646,-1801.763454155,-1649.4896101791 -gdb_107446,OCC12CN1CC1OC21,2.79289,1.48441,1.36435,0.8192,70.02,-0.231,0.0625,0.2935,1019.4425,0.148577,-439.034831,-439.027185,-439.026241,-439.067121,30.013,-1718.573331007,-1729.773111639,-1739.849023652,-1595.702048735 -gdb_107447,OCC12NC1CC1CC21,3.35835,1.3126,1.15632,2.2613,77.64,-0.23,0.0576,0.2876,1126.4283,0.17315,-403.113964,-403.106107,-403.105162,-403.146057,31.756,-1904.563233553,-1917.4083427831,-1928.669619297,-1768.453393908 -gdb_107448,OCC12NC1CC1NC21,3.42213,1.31264,1.15642,3.4762,74.5,-0.2229,0.0563,0.2792,1107.6934,0.16144,-419.148622,-419.140855,-419.139911,-419.180693,31.043,-1777.707269131,-1789.719673918,-1800.388581936,-1647.9609982551 -gdb_107449,OCC12NC1CC1OC21,3.07957,1.41056,1.18301,2.9286,70.76,-0.245,0.0579,0.3029,1075.904,0.148466,-439.033408,-439.025658,-439.024714,-439.065655,30.349,-1717.6803857001,-1728.814905396,-1738.890817409,-1594.782120541 -gdb_107450,OCC12NC1CN1CC21,3.51065,1.31248,1.16676,1.9237,74.18,-0.2233,0.0524,0.2757,1100.18,0.161398,-419.149447,-419.141708,-419.140763,-419.181487,30.839,-1778.224964056,-1790.254939095,-1800.923219604,-1648.459240401 -gdb_107451,OCC12OC1CC1CC21,3.46203,1.34245,1.17413,2.0541,73.78,-0.2581,0.079,0.3372,1097.3641,0.160482,-423.002945,-422.995308,-422.994364,-423.034799,30.821,-1847.1687503771,-1859.263358843,-1869.932266861,-1717.6465002141 -gdb_107452,OCC12OC1CC1NC21,2.83441,1.44244,1.26557,2.6333,70.98,-0.2353,0.0573,0.2927,1059.7035,0.148221,-439.033451,-439.025573,-439.024629,-439.065917,30.59,-1717.7073685871,-1728.761567131,-1738.837479144,-1594.9465278991 -gdb_107453,OCC12OC1CC1OC21,2.88425,1.44795,1.27895,2.9532,66.98,-0.2566,0.0486,0.3052,1037.1699,0.135436,-458.917306,-458.909518,-458.908574,-458.949748,29.814,-1657.0962742771,-1667.318395887,-1676.801311895,-1541.057937506 -gdb_107454,OCC12OC1CN1CC21,3.55485,1.33999,1.18725,2.0706,70.84,-0.2224,0.0611,0.2835,1076.2585,0.14786,-439.032112,-439.024111,-439.023166,-439.064778,30.516,-1716.8671340361,-1727.844148973,-1737.919433477,-1594.231795148 -gdb_107455,CC1(C)CC2CC12CO,2.04514,1.56173,1.24622,1.3691,85.08,-0.2472,0.0708,0.3179,1170.3894,0.204862,-388.26636,-388.256719,-388.255775,-388.300211,37.728,-2148.4546465471,-2162.8465654621,-2175.8874575,-1993.6996319851 -gdb_107456,CC1(C)CC2NC12CO,2.48979,1.32493,1.16184,1.2033,81.77,-0.2203,0.0567,0.277,1201.6054,0.193027,-404.306006,-404.296219,-404.295275,-404.34019,37.339,-2024.7286970171,-2038.1398193651,-2050.587715398,-1876.5600169191 -gdb_107457,CC1(C)CC2OC12CO,2.55485,1.33678,1.18056,2.03,77.8,-0.2562,0.0753,0.3315,1175.1683,0.18065,-424.195007,-424.185642,-424.184697,-424.228499,36.167,-1967.346764021,-1980.134142423,-1991.9884149421,-1825.4814118281 -gdb_107458,CC1(C)CN2CC12CO,2.54232,1.36056,1.18626,2.5897,81.2,-0.2351,0.0707,0.3058,1179.9517,0.193738,-404.306046,-404.296775,-404.295831,-404.339354,36.393,-2024.753797377,-2038.4887143691,-2050.936610402,-1876.0354193951 -gdb_107459,CC1(C)OC2CC12CO,2.14703,1.5376,1.25167,1.1962,77.9,-0.2331,0.0669,0.3,1133.5594,0.180276,-424.188513,-424.178943,-424.177999,-424.222529,36.571,-1963.2717205751,-1975.930459632,-1987.78535966,-1821.735183098 -gdb_107460,CC1(O)CC2CC12CO,2.07775,1.6968,1.29215,2.4515,78.12,-0.241,0.0611,0.3021,1098.7124,0.181503,-424.194533,-424.185271,-424.184327,-424.227965,36.285,-1967.049324755,-1979.9013365841,-1991.756236612,-1825.146322022 -gdb_107461,CC1(O)CC2NC12CO,2.11185,1.70538,1.30557,2.1519,74.7,-0.2272,0.0604,0.2876,1074.8376,0.169914,-440.234461,-440.225269,-440.224325,-440.268022,35.6,-1843.5003327631,-1855.507089969,-1866.768993992,-1708.0556526581 -gdb_107462,CC1(O)CC2OC12CO,2.13352,1.72224,1.31247,3.1165,70.8,-0.2506,0.0553,0.3059,1055.1329,0.156967,-460.119658,-460.11052,-460.109576,-460.153125,35.003,-1783.7313555311,-1794.8834454791,-1805.5523534971,-1654.965253713 -gdb_107463,CC1(O)CN2CC12CO,2.59931,1.38781,1.19875,3.6611,74.48,-0.2334,0.0603,0.2937,1132.731,0.169706,-440.233789,-440.224619,-440.223675,-440.267096,35.515,-1843.078646715,-1855.0992091191,-1866.361113142,-1707.474579324 -gdb_107464,CCC12CC1CC2(C)C,2.38157,1.32183,1.14359,0.349,92.34,-0.2413,0.0862,0.3275,1279.1457,0.228162,-352.342278,-352.332365,-352.331421,-352.376389,39.104,-2332.4271076581,-2348.4260771221,-2362.65296117,-2164.7203073361 -gdb_107465,CCC12CC1CC2(C)O,2.0728,1.56408,1.24365,1.0592,85.5,-0.2373,0.0713,0.3086,1180.3436,0.204047,-388.272809,-388.262976,-388.262032,-388.306925,38.238,-2152.5014520881,-2166.7728892751,-2179.813781313,-1997.9127274111 -gdb_107466,CCC12CC1OC2(C)C,2.13748,1.50473,1.23606,1.7254,84.89,-0.2258,0.0727,0.2985,1190.1396,0.20346,-388.266674,-388.256827,-388.255883,-388.300774,38.022,-2148.6516843731,-2162.9143364341,-2175.955228472,-1994.052919552 -gdb_107467,CCC12CN1CC2(C)C,2.45166,1.34061,1.15891,1.6105,88.54,-0.2238,0.081,0.3048,1249.7102,0.216497,-368.382168,-368.372339,-368.371395,-368.416214,38.282,-2208.854270324,-2224.0167702911,-2237.650658334,-2047.4840558841 -gdb_107468,CCC12CN1CC2(C)O,2.17349,1.5876,1.27062,2.5411,81.71,-0.224,0.0654,0.2894,1145.6897,0.19248,-404.309305,-404.299595,-404.298651,-404.343273,37.337,-2026.798849208,-2040.2582897491,-2052.706185782,-1878.494627166 -gdb_107469,CCC12NC1CC2(C)O,2.12685,1.55614,1.25667,0.6628,82.11,-0.2217,0.0739,0.2956,1157.4669,0.192609,-404.314281,-404.304551,-404.303607,-404.348286,37.532,-2029.921333992,-2043.3682243531,-2055.816120386,-1881.640329783 -gdb_107470,CCC12OC1CC2(C)C,2.11996,1.5257,1.25029,1.7467,84.95,-0.2424,0.0721,0.3145,1185.4228,0.203616,-388.272459,-388.26263,-388.261686,-388.306539,37.892,-2152.2818239381,-2166.555771161,-2179.596663199,-1997.670508937 -gdb_107471,CCC12OC1CC2(C)O,2.16164,1.55676,1.26552,1.6452,78.22,-0.2459,0.0698,0.3157,1138.6565,0.179752,-424.199958,-424.190279,-424.189335,-424.234038,36.885,-1970.4535610801,-1983.043901656,-1994.898801684,-1828.957184179 -gdb_107472,COC12CC1CC2(C)C,2.37477,1.43904,1.22011,0.9725,85.79,-0.2191,0.0906,0.3097,1193.5171,0.20389,-388.256335,-388.246573,-388.245629,-388.290399,37.692,-2142.163868822,-2156.4798591481,-2169.520751186,-1987.5425136771 -gdb_107473,COC12CC1CC2(C)O,2.12068,1.66047,1.30359,1.9508,78.75,-0.2349,0.0688,0.3037,1109.6199,0.179908,-424.183286,-424.173654,-424.17271,-424.217347,36.705,-1959.9917310321,-1972.611564531,-1984.466464559,-1818.4834314601 -gdb_107474,COC12CC1OC2(C)C,2.22864,1.56254,1.28933,2.0128,78.26,-0.2278,0.0747,0.3025,1124.2086,0.179245,-424.179486,-424.169758,-424.168814,-424.213533,36.62,-1957.6071968321,-1970.1667894671,-1982.021689495,-1816.0901121341 -gdb_107475,CCC12CC1CC21CC1,2.0851,1.63628,1.22455,0.2969,89.57,-0.2353,0.0873,0.3226,1175.9117,0.205575,-351.118143,-351.1091,-351.108156,-351.15154,35.673,-2192.122997857,-2206.8907946631,-2219.931686701,-2037.3391178811 -gdb_107476,CCC12CC1CC21CO1,2.04232,1.76722,1.24636,1.568,82.53,-0.2461,0.0887,0.3348,1122.6596,0.181803,-387.045408,-387.036673,-387.035729,-387.078643,33.916,-2010.1478978931,-2023.3312344741,-2035.186134502,-1868.3772995591 -gdb_107477,CCC12CC1OC21CC1,2.18711,1.64407,1.22347,1.7299,82.38,-0.2215,0.0791,0.3006,1137.9646,0.181123,-387.033918,-387.025069,-387.024124,-387.067299,34.397,-2002.9378194831,-2016.049620038,-2027.903892557,-1861.2588374631 -gdb_107478,CCC12CN1CC21CC1,2.14696,1.66011,1.24112,1.5447,85.72,-0.2216,0.0838,0.3054,1145.5874,0.194043,-367.15745,-367.148557,-367.147613,-367.190756,34.745,-2068.184322776,-2082.157065679,-2094.604961712,-1919.7207134481 -gdb_107479,CCC12CN1CC21CN1,2.15171,1.69869,1.25682,2.2025,82.2,-0.2211,0.065,0.2861,1116.5674,0.182862,-383.198827,-383.190097,-383.189152,-383.232014,33.821,-1945.544591325,-1958.730437942,-1970.584710461,-1803.383682393 -gdb_107480,CCC12CN1CC21CO1,2.09734,1.78962,1.26427,2.2364,78.84,-0.2327,0.081,0.3137,1093.4287,0.170152,-403.083209,-403.074609,-403.073665,-403.11637,33.042,-1885.264194258,-1897.6430643011,-1908.904968324,-1749.8245342251 -gdb_107481,CCC12NC1CC21CC1,2.10343,1.64506,1.21712,1.7382,86.25,-0.218,0.0789,0.2969,1160.4015,0.194238,-367.156581,-367.147666,-367.146721,-367.189923,34.897,-2067.639017455,-2081.5979551601,-2094.045223684,-1919.197998451 -gdb_107482,CCC12NC1CC21CN1,2.11038,1.67688,1.2288,2.4526,82.58,-0.2248,0.0639,0.2887,1133.0643,0.182996,-383.197906,-383.18913,-383.188186,-383.231175,34.015,-1944.966655536,-1958.123636739,-1969.978536767,-1802.857202342 -gdb_107483,CCC12NC1CC21CO1,2.06105,1.78299,1.2392,1.4441,79.08,-0.2289,0.0763,0.3052,1105.3274,0.170397,-403.083628,-403.075025,-403.074081,-403.116727,33.192,-1885.527120529,-1897.904108045,-1909.166012068,-1750.0485549381 -gdb_107484,CCC12OC1CC21CC1,2.13175,1.63896,1.20927,1.8426,82.25,-0.2418,0.0809,0.3226,1148.6967,0.18135,-387.04299,-387.034115,-387.033171,-387.076431,34.267,-2008.630581131,-2021.726066452,-2033.58096648,-1866.989249651 -gdb_107485,CCC12OC1CC21CN1,2.13684,1.67122,1.21974,1.6007,78.65,-0.2399,0.0592,0.299,1121.6829,0.17015,-403.08375,-403.075032,-403.074088,-403.11709,33.355,-1885.6036766271,-1897.9085006081,-1909.170404631,-1750.276340705 -gdb_107486,CCC12OC1CC21CO1,2.08792,1.77715,1.23329,0.3777,75.12,-0.249,0.0762,0.3251,1092.209,0.157549,-422.968546,-422.959996,-422.959051,-423.001716,32.528,-1825.5830682861,-1837.104761035,-1847.773041544,-1696.886619967 -gdb_107487,COC12CC1CC21CC1,2.19803,1.69821,1.27123,1.2076,82.83,-0.2321,0.0934,0.3255,1108.6868,0.181746,-387.032394,-387.02361,-387.022666,-387.065554,34.043,-2001.9814957671,-2015.134084407,-2026.988984435,-1860.1638342581 -gdb_107488,COC12CC1CC21CN1,2.2124,1.73393,1.28576,1.0926,79.14,-0.2298,0.0786,0.3085,1080.3121,0.17071,-403.07411,-403.065514,-403.06457,-403.107098,33.068,-1879.5544898671,-1891.9358699461,-1903.197773969,-1744.006270777 -gdb_107489,COC12CC1CC21CO1,2.14699,1.83897,1.28852,1.0615,75.9,-0.2366,0.0837,0.3203,1057.6025,0.157922,-422.958219,-422.949741,-422.948797,-422.991157,32.346,-1819.1027828431,-1830.6696562401,-1841.338564258,-1690.260752436 -gdb_107490,COC12CC1OC21CC1,2.31229,1.69716,1.27061,1.2733,75.69,-0.2237,0.0742,0.2979,1071.7663,0.157261,-422.945957,-422.937385,-422.936441,-422.978983,32.788,-1811.4082674851,-1822.916155036,-1833.585063054,-1682.62145787 -gdb_107491,OCC12CC1CC21CC1,2.05975,1.73504,1.24006,1.4171,83.14,-0.2372,0.0707,0.3079,1118.5093,0.182249,-387.039328,-387.030552,-387.029608,-387.072525,34.29,-2006.3326431731,-2019.4902518851,-2031.345151913,-1864.538199497 -gdb_107492,OCC12CC1CC21CN1,2.01644,1.84263,1.24871,2.1665,79.1,-0.2285,0.0685,0.297,1085.8996,0.171698,-403.084911,-403.076535,-403.07559,-403.117576,33.03,-1886.332214576,-1898.8516466351,-1910.112923149,-1750.5813100791 -gdb_107493,OCC12CC1CC21CO1,2.01799,1.91384,1.27186,2.8845,75.44,-0.2532,0.0804,0.3336,1057.1581,0.159132,-422.969483,-422.961325,-422.960381,-423.002,32.002,-1826.1710442191,-1837.938720496,-1848.607628514,-1697.064832523 -gdb_107494,OCC12CC1OC21CC1,2.20016,1.69812,1.24115,1.3505,75.32,-0.2305,0.0637,0.2942,1079.3725,0.157831,-422.955239,-422.94665,-422.945706,-422.988318,33.052,-1817.2328060231,-1828.730025921,-1839.398933939,-1688.479254385 -gdb_107495,OCC12CN1CC21CC1,2.14053,1.74067,1.26393,1.6798,78.6,-0.2302,0.0766,0.3067,1085.6965,0.171063,-403.080984,-403.072486,-403.071542,-403.114094,33.094,-1883.867986733,-1896.310862694,-1907.572766717,-1748.3963237411 -gdb_107496,OCC12CN1CC21CN1,2.06031,1.87721,1.27019,2.087,75.24,-0.2261,0.0682,0.2943,1056.2524,0.160043,-419.123558,-419.115313,-419.114369,-419.156274,32.097,-1761.979383555,-1773.69183904,-1784.360747058,-1632.637855984 -gdb_107497,OCC12CN1CC21CO1,2.04526,1.95654,1.28195,3.9436,71.85,-0.2411,0.0693,0.3104,1032.2914,0.14726,-439.005114,-438.997062,-438.996118,-439.03756,31.233,-1699.925646054,-1710.870658032,-1720.946570045,-1577.152255186 -gdb_107498,OCC12NC1CC21CC1,2.76598,1.3646,1.10564,2.3318,79.16,-0.2212,0.0572,0.2784,1165.2403,0.171271,-403.078973,-403.070454,-403.06951,-403.111927,33.313,-1882.606066134,-1895.035764406,-1906.297668429,-1747.036511738 -gdb_107499,OCC12NC1CC21CN1,2.04456,1.84868,1.24303,2.4337,75.94,-0.2323,0.0583,0.2906,1068.441,0.160196,-419.121846,-419.113587,-419.112642,-419.154453,32.292,-1760.905088147,-1772.6087585061,-1783.277039015,-1631.495162095 -gdb_107500,OCC12NC1CC21CO1,2.7956,1.3955,1.11515,1.228,71.86,-0.2316,0.0533,0.2849,1119.7051,0.147221,-439.004496,-438.996177,-438.995233,-439.037443,31.727,-1699.5378454921,-1710.315312567,-1720.39122458,-1577.078836633 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-gdb_107617,CC1CCN2CC12CO,2.40131,1.47973,1.1079,2.8283,80.99,-0.2361,0.0776,0.3137,1189.8428,0.195711,-404.338168,-404.329402,-404.328458,-404.371208,34.512,-2044.910641475,-2058.9624505121,-2071.410346545,-1896.0240910811 -gdb_107618,CC1COC2CC12CO,2.45185,1.4784,1.11021,1.884,77.72,-0.2272,0.0685,0.2957,1163.1427,0.182543,-424.21064,-424.201602,-424.200658,-424.244126,34.582,-1977.1566122181,-1990.149186063,-2002.004086091,-1835.287494971 -gdb_107619,CC1OCC2CC12CO,2.47327,1.50214,1.12744,2.6623,78.54,-0.2466,0.0668,0.3134,1153.2796,0.182576,-424.219642,-424.210637,-424.209693,-424.25306,34.465,-1982.8054482361,-1995.8187298781,-2007.673629906,-1840.8936603771 -gdb_107620,CC1OCC2NC12CO,2.54052,1.51122,1.13629,4.065,75.44,-0.2371,0.0563,0.2934,1130.8242,0.171041,-440.259204,-440.2503,-440.249356,-440.292664,33.674,-1859.0267879501,-1871.2142677481,-1882.476171771,-1723.518729436 -gdb_107621,CC1OCC2OC12CO,2.60718,1.52713,1.14248,2.0196,70.97,-0.2542,0.0639,0.3182,1107.3412,0.158615,-460.146578,-460.137865,-460.13692,-460.179989,32.758,-1800.6238978111,-1812.042679084,-1822.710959593,-1671.8226554891 -gdb_107622,CCC12CC1CCC2C,2.02831,1.48369,1.19334,0.2101,91.61,-0.2524,0.0808,0.3331,1250.2137,0.230132,-352.373909,-352.364447,-352.363503,-352.407731,37.347,-2352.2758448371,-2368.5578208601,-2382.784704908,-2184.3876944141 -gdb_107623,CCC12CC1CCC2O,2.42284,1.46357,1.09834,1.4415,84.57,-0.2482,0.074,0.3222,1216.6333,0.206625,-388.300522,-388.291296,-388.290352,-388.334079,36.168,-2169.8916090051,-2184.5439441551,-2197.584836193,-2014.952106797 -gdb_107624,CCC12CC1COC2C,2.1357,1.49119,1.22286,1.524,84.91,-0.2452,0.082,0.3272,1196.9228,0.206021,-388.297739,-388.288477,-388.287533,-388.331472,35.796,-2168.145251458,-2182.7749962841,-2195.815888322,-2013.3161908341 -gdb_107625,CCC12CC1OCC2C,2.40011,1.44413,1.08705,1.4974,84.26,-0.2234,0.0766,0.2999,1228.9181,0.205866,-388.288358,-388.279026,-388.278082,-388.322302,35.957,-2162.2585895291,-2176.8444087251,-2189.885300763,-2007.561933304 -gdb_107626,CCC12CC1OCC2O,2.48282,1.47051,1.11437,1.3186,77.09,-0.2316,0.0654,0.2971,1169.6774,0.182445,-424.214074,-424.205059,-424.204115,-424.247548,34.689,-1979.3114781241,-1992.3184846761,-2004.173384704,-1837.4348307691 -gdb_107627,CCC12CN1CCC2O,2.44767,1.50333,1.12347,2.1322,81.46,-0.2268,0.0644,0.2912,1184.0914,0.194754,-404.335564,-404.326409,-404.325465,-404.369252,35.338,-2043.276608039,-2057.0843160751,-2069.532212108,-1894.7966834771 -gdb_107628,CCC12NC1CCC2O,2.52116,1.47685,1.11794,2.1231,81.08,-0.2325,0.0683,0.3008,1185.8387,0.195515,-404.346292,-404.337263,-404.336319,-404.379853,35.113,-2050.008524591,-2063.8952987611,-2076.343194794,-1901.4489063861 -gdb_107629,CCC12NC1COC2C,2.19078,1.48668,1.22557,2.9186,81.77,-0.2333,0.0725,0.3057,1178.4738,0.194569,-404.338703,-404.329541,-404.328597,-404.372466,35,-2045.24635879,-2059.0496742631,-2071.497570296,-1896.813497403 -gdb_107630,CCC12OC1CCC2C,2.15605,1.49191,1.17917,1.796,84.38,-0.2497,0.0804,0.3302,1214.5324,0.205976,-388.305685,-388.296397,-388.295453,-388.339513,35.864,-2173.131437972,-2187.744867564,-2200.785759602,-2018.361990703 -gdb_107631,CCC12OC1CCC2O,2.55676,1.50023,1.11996,1.6948,77.35,-0.247,0.0736,0.3205,1166.4393,0.18264,-424.231109,-424.222118,-424.221174,-424.264768,34.509,-1990.0010939391,-2003.0231607071,-2014.878060735,-1848.240535749 -gdb_107632,CCC12OC1COC2C,2.56082,1.49393,1.1227,2.2018,78.15,-0.25,0.0753,0.3253,1170.7201,0.181768,-424.223666,-424.214575,-424.21363,-424.257506,34.291,-1985.3305444521,-1998.2898603201,-2010.1441328391,-1843.683565391 -gdb_107633,COC12CC1CCC2C,2.09585,1.5813,1.23194,1.2299,84.78,-0.2362,0.0825,0.3187,1178.3193,0.206047,-388.288122,-388.278855,-388.277911,-388.321821,35.833,-2162.110497405,-2176.7371046861,-2189.777996724,-2007.2601014751 -gdb_107634,COC12CC1CCC2O,2.43811,1.56047,1.14875,1.5648,77.76,-0.2368,0.0699,0.3067,1144.3252,0.182649,-424.213531,-424.204561,-424.203616,-424.246811,34.654,-1978.9707407371,-1992.0059851941,-2003.860257713,-1836.9723566361 -gdb_107635,COC12CC1COC2C,2.46183,1.55651,1.15418,1.2657,78.43,-0.2476,0.0849,0.3325,1146.3843,0.181841,-424.209577,-424.200487,-424.199543,-424.243224,34.364,-1976.4895701511,-1989.449513528,-2001.304413556,-1834.721481853 -gdb_107636,COC12CC1OCC2C,2.42627,1.54088,1.13793,2.1538,77.5,-0.2246,0.0766,0.3012,1155.5018,0.181695,-424.200884,-424.19174,-424.190796,-424.234601,34.535,-1971.034634414,-1983.9606923051,-1995.815592333,-1829.3104717461 -gdb_107637,COC12CC1OCC2O,2.49892,1.56624,1.16496,1.7917,70.32,-0.2318,0.0601,0.2918,1098.8842,0.158375,-460.125552,-460.116776,-460.115832,-460.158769,33.215,-1787.4298935771,-1798.809141783,-1809.478049801,-1658.5069145091 -gdb_107638,OCC12CC1CCC2O,2.5169,1.49722,1.1223,3.2304,77.8,-0.2472,0.0596,0.3069,1148.4816,0.183798,-424.223488,-424.214774,-424.213829,-424.256501,34.328,-1985.21884785,-1998.4147346111,-2010.26900713,-1843.052918846 -gdb_107639,OCC12CC1OCC2O,2.58086,1.50078,1.13582,2.2908,70.42,-0.2373,0.0483,0.2856,1103.2344,0.159483,-460.135434,-460.126842,-460.125898,-460.168519,32.981,-1793.6309375151,-1805.125647377,-1815.794555395,-1664.625127259 -gdb_107640,OCC12CN1CCC2O,2.5199,1.53951,1.14323,3.7702,74.18,-0.2341,0.0501,0.2843,1117.8149,0.171998,-440.258005,-440.249393,-440.248449,-440.291025,33.533,-1858.2744046591,-1870.6451170851,-1881.907021108,-1722.490242185 -gdb_107641,OCC12NC1CCC2O,2.60603,1.51331,1.14377,2.4986,73.88,-0.2432,0.0689,0.3121,1116.9351,0.172928,-440.270286,-440.261867,-440.260923,-440.30315,33.04,-1865.980842688,-1878.4726643511,-1889.734568374,-1730.09878881 -gdb_107642,OCC12OC1CCC2O,2.63963,1.5298,1.14081,3.131,70.16,-0.2531,0.0621,0.3152,1101.8008,0.159864,-460.153173,-460.144748,-460.143804,-460.186091,32.556,-1804.7623196661,-1816.361823531,-1827.030731549,-1675.651715407 -gdb_107643,CCC12CC1CCC=C2,2.9642,1.26007,1.03881,0.2968,91.3,-0.2267,0.0245,0.2512,1276.622,0.20747,-351.165379,-351.156547,-351.155603,-351.198701,34.855,-2221.764012981,-2236.6642141861,-2249.705106224,-2066.9330698301 -gdb_107644,CCC12CC1COC=N2,3.35333,1.29481,1.0853,1.9045,79.91,-0.2304,0.0199,0.2503,1178.9504,0.171994,-403.154937,-403.146498,-403.145554,-403.187961,32.283,-1930.2741598101,-1942.7540588021,-1954.015962825,-1794.748531044 -gdb_107645,CCC12CC1OCC=C2,3.13387,1.28292,1.06097,1.331,84.29,-0.2316,0.0146,0.2461,1218.1033,0.183004,-387.080778,-387.072145,-387.071201,-387.113956,33.504,-2032.3428912231,-2045.590233722,-2057.44513375,-1890.536524876 -gdb_107646,CCC12NC1CCC=C2,3.09337,1.26111,1.03746,1.5886,87.69,-0.2303,0.0197,0.25,1257.4588,0.196009,-367.207872,-367.199167,-367.198222,-367.241165,34.075,-2099.824581574,-2113.915296169,-2126.362564693,-1951.352814629 -gdb_107647,CCC12OC1CCC=C2,3.22404,1.26065,1.0367,1.913,83.82,-0.2401,0.0076,0.2478,1241.1859,0.183166,-387.094022,-387.085343,-387.084399,-387.127398,33.46,-2040.653620419,-2053.8720975041,-2065.726997532,-1898.971500854 -gdb_107648,COC12CC1CCC=C2,3.07571,1.32735,1.08835,0.8523,84.53,-0.231,0.0166,0.2476,1198.608,0.183166,-387.078442,-387.069806,-387.068861,-387.111601,33.434,-2030.877030199,-2044.1224901711,-2055.97676269,-1889.058741181 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-gdb_107665,CCC12CCOCC1N2,3.18057,1.21073,1.02804,0.7349,81.58,-0.2402,0.0726,0.3128,1256.8899,0.196078,-404.334088,-404.325421,-404.324477,-404.367302,33.762,-2042.3504047551,-2056.4643371831,-2068.912233216,-1893.5730409271 -gdb_107666,CCC12CCOCC1O2,3.30417,1.22052,1.03689,1.3181,78.06,-0.249,0.0795,0.3285,1234.2873,0.183187,-424.222251,-424.213596,-424.212652,-424.255591,33.203,-1984.4426192171,-1997.6755290091,-2009.530429037,-1842.481885656 -gdb_107667,CCC12CN1CCOC2,3.04522,1.26922,1.06762,0.4326,81.95,-0.2177,0.0854,0.3031,1233.3894,0.195593,-404.325411,-404.31672,-404.315776,-404.358678,33.766,-2036.905509162,-2051.004381374,-2063.452277407,-1888.161403311 -gdb_107668,CCC12COCCC1N2,3.15084,1.24027,1.04558,1.7621,81.57,-0.2352,0.0829,0.3181,1246.3386,0.196433,-404.337221,-404.328562,-404.327618,-404.370475,33.647,-2044.3163904521,-2058.435342952,-2070.883238985,-1895.564126984 -gdb_107669,CCC12COCCC1O2,3.20252,1.25419,1.04853,2.4071,78.16,-0.2514,0.0813,0.3327,1228.4822,0.183205,-424.220813,-424.21217,-424.211226,-424.25417,33.158,-1983.5402612751,-1996.7807011751,-2008.6356012031,-1841.590195367 -gdb_107670,COC12CC1CCCC2,2.995,1.26037,1.05656,1.0078,85.32,-0.2403,0.0845,0.3249,1255.2497,0.207302,-388.287746,-388.278935,-388.277991,-388.32088,34.754,-2161.8745540211,-2176.787305406,-2189.828197444,-2006.6696155061 -gdb_107671,COC12CC1CCOC2,3.12039,1.29387,1.08836,0.523,78.42,-0.2364,0.0857,0.322,1193.7393,0.183356,-424.204629,-424.196007,-424.195062,-424.23778,33.165,-1973.3846556191,-1986.6382732081,-1998.492545727,-1831.305322857 -gdb_107672,COC12CC1COCC2,3.16494,1.26765,1.07373,1.8464,78.36,-0.2455,0.0817,0.3272,1200.7873,0.183297,-424.203862,-424.195292,-424.194348,-424.236879,33.134,-1972.9033562161,-1986.1896042731,-1998.044504301,-1830.739937248 -gdb_107673,COC12CC1OCCC2,3.10968,1.29671,1.08669,1.9461,78.48,-0.2369,0.0877,0.3246,1192.682,0.182966,-424.204016,-424.195403,-424.194459,-424.237039,33.377,-1972.9999926021,-1986.259257772,-1998.1141578,-1830.8403386881 -gdb_107674,COC12CC1OCOC2,3.24283,1.32987,1.11716,1.7768,71.13,-0.2463,0.0855,0.3318,1133.3561,0.15931,-460.126497,-460.11816,-460.117215,-460.159414,31.6,-1788.022889582,-1799.6776142391,-1810.345894748,-1658.911657814 -gdb_107675,OCC12CC1CCCC2,2.93487,1.21423,1.0186,1.3203,85.13,-0.2567,0.0749,0.3316,1273.4349,0.207953,-388.293553,-388.284707,-388.283763,-388.326813,34.942,-2165.518498784,-2180.4092873541,-2193.450179392,-2010.3926264031 -gdb_107676,OCC12CC1CCCO2,2.97956,1.29859,1.07447,2.7023,77.75,-0.2326,0.0769,0.3095,1195.2517,0.184009,-424.213109,-424.204612,-424.203668,-424.246124,33.368,-1978.705931939,-1992.037988153,-2003.892888181,-1836.5412579531 -gdb_107677,OCC12CC1CCOC2,3.0447,1.24282,1.04631,1.8788,77.88,-0.2479,0.0739,0.3218,1212.2433,0.18438,-424.213905,-424.205429,-424.204485,-424.246898,33.111,-1979.2054291031,-1992.550663006,-2004.405563034,-1837.0269499191 -gdb_107678,OCC12CC1COCC2,3.08619,1.22261,1.03565,1.6156,78.15,-0.2446,0.07,0.3146,1218.2233,0.184018,-424.210166,-424.201581,-424.200637,-424.243271,33.302,-1976.8591729521,-1990.1360083741,-2001.990908402,-1834.750974776 -gdb_107679,OCC12CC1COCO2,3.11875,1.31275,1.09473,1.8979,70.56,-0.2463,0.0718,0.3181,1140.8867,0.160247,-460.134825,-460.126629,-460.125685,-460.167681,31.577,-1793.2487845341,-1804.99198796,-1815.660895978,-1664.0992747171 -gdb_107680,OCC12CC1OCCC2,3.03882,1.23919,1.04157,0.6298,77.91,-0.241,0.0737,0.3147,1213.0216,0.183856,-424.211926,-424.203389,-424.202445,-424.244945,33.427,-1977.9635887921,-1991.270544646,-2003.125444674,-1835.801424842 -gdb_107681,OCC12CC1OCCO2,3.09086,1.32824,1.09983,1.8821,71.15,-0.2357,0.0708,0.3065,1136.8299,0.1594,-460.127491,-460.119121,-460.118177,-460.160585,32.062,-1788.6466335281,-1800.2806503881,-1810.9495584061,-1659.646470853 -gdb_107682,OCC12CC1OCOC2,3.15923,1.27464,1.07271,1.0575,70.65,-0.2516,0.0675,0.3191,1151.6233,0.160318,-460.136015,-460.127807,-460.126863,-460.16883,31.557,-1793.9955202441,-1805.7311935621,-1816.4001015801,-1664.820282558 -gdb_107683,OCC12CCCCC1N2,3.10108,1.21524,1.02286,2.542,80.99,-0.2387,0.0708,0.3096,1247.1212,0.197229,-404.342309,-404.333801,-404.332857,-404.375373,33.668,-2047.5091562441,-2061.722862603,-2074.170758636,-1898.6376660661 -gdb_107684,OCC12CCCCC1O2,3.18082,1.2316,1.03302,1.9848,77.56,-0.2552,0.0777,0.3329,1224.2187,0.18412,-424.229631,-424.221112,-424.220168,-424.262829,33.196,-1989.0736356371,-2002.3918866531,-2014.246786681,-1847.0237957981 -gdb_107685,OCC12CCOCC1N2,3.27192,1.21801,1.03644,1.3352,74.17,-0.2481,0.0655,0.3137,1194.8073,0.1731,-440.257509,-440.24923,-440.248286,-440.290469,32.102,-1857.9631601951,-1870.542833118,-1881.804737141,-1722.141347181 -gdb_107686,OCC12CCOCC1O2,3.3621,1.23399,1.04682,0.9435,70.76,-0.2542,0.0698,0.3241,1171.908,0.160078,-460.14437,-460.136102,-460.135158,-460.177392,31.621,-1799.2383579391,-1810.9363807171,-1821.605288735,-1670.193014616 -gdb_107687,OCC12CN1CCCC2,2.93753,1.24881,1.04548,1.913,81.37,-0.2193,0.0731,0.2925,1235.3658,0.19613,-404.329496,-404.320824,-404.31988,-404.362672,34.103,-2039.468883427,-2053.57967831,-2066.027574343,-1890.667674257 -gdb_107688,OCC12CN1CCOC2,3.05453,1.28483,1.07686,1.1269,74.56,-0.2245,0.0673,0.2918,1173.4897,0.172373,-440.247044,-440.238649,-440.237705,-440.280066,32.367,-1851.3962785101,-1863.903160389,-1875.165064412,-1715.613371054 -gdb_107689,OCC12COCCC1N2,3.23797,1.25129,1.05717,2.4839,74.11,-0.2452,0.0785,0.3237,1182.8568,0.17349,-440.260981,-440.252735,-440.251791,-440.293934,31.93,-1860.1418714431,-1872.742252163,-1884.004156186,-1724.315665866 -gdb_107690,OCC12COCCC1O2,3.25461,1.26906,1.0586,2.5759,70.82,-0.2556,0.0734,0.329,1166.829,0.16014,-460.143029,-460.134774,-460.13383,-460.176067,31.547,-1798.3968683701,-1810.103048765,-1820.771956783,-1669.361565191 -gdb_107691,CC12CC3(CO)C1CC23,3.33069,1.26712,1.09811,1.1938,83.84,-0.2613,0.0743,0.3356,1191.4641,0.181811,-387.017469,-387.008742,-387.007798,-387.050572,33.971,-1992.6159239421,-2005.8042805951,-2017.659180623,-1850.76249442 -gdb_107692,CC12CC3(CO)C1OC23,3.42806,1.25101,1.08536,1.3111,75.65,-0.2316,0.0684,0.2999,1167.0784,0.157662,-422.93204,-422.923493,-422.922548,-422.965073,32.745,-1802.675224732,-1814.1988000081,-1824.8670805171,-1673.8928076801 -gdb_107693,CC12NC3(CO)C1NC23,3.25215,1.33141,1.12481,1.9051,76.02,-0.2294,0.0624,0.2918,1134.0987,0.159495,-419.092033,-419.08373,-419.082785,-419.124774,32.201,-1742.1971623301,-1753.873222293,-1764.541502802,-1612.871322484 -gdb_107694,CC12NC3(CO)C1OC23,3.26904,1.33083,1.12084,2.7194,72.16,-0.2389,0.0523,0.2912,1122.7331,0.146393,-438.96897,-438.960684,-438.95974,-439.00176,31.778,-1677.2449607581,-1688.0431356301,-1698.119047643,-1554.687432986 -gdb_107695,CC12OC3(CO)C1CC23,3.14267,1.37724,1.14605,2.2478,75.64,-0.2352,0.0762,0.3113,1124.6935,0.157836,-422.940409,-422.931998,-422.931054,-422.97324,32.601,-1807.926847553,-1819.535764053,-1830.204672071,-1679.017673683 -gdb_107696,CC12OC3(CO)C1NC23,3.19196,1.36741,1.13856,1.0116,72.09,-0.2362,0.057,0.2932,1111.5849,0.146311,-438.972423,-438.964105,-438.963161,-439.005255,31.899,-1679.4117493351,-1690.189843919,-1700.265755932,-1556.880576941 -gdb_107697,CC12OC3(CO)C1OC23,3.19804,1.36803,1.13353,1.7625,68.38,-0.2429,0.049,0.292,1100.5108,0.133179,-458.848616,-458.84033,-458.839386,-458.881473,31.443,-1613.9926810671,-1623.902303195,-1633.385219203,-1498.2147605311 -gdb_107698,CCC12CC3(C)C1CC23,3.25886,1.25723,1.08964,0.0601,90.63,-0.2716,0.0943,0.3659,1248.5852,0.205305,-351.0983,-351.089388,-351.088444,-351.131486,35.242,-2179.67133677,-2194.5213372551,-2207.562229293,-2024.7550523951 -gdb_107699,CCC12CC3(C)C1CN23,3.32327,1.30311,1.14484,1.5229,87.03,-0.2226,0.0933,0.3159,1196.8568,0.193486,-367.134144,-367.125284,-367.12434,-367.16734,34.626,-2053.5595980221,-2067.5530487221,-2080.000944755,-1905.0269627041 -gdb_107700,CCC12CC3(C)C1OC23,3.3597,1.25408,1.08499,1.7951,82.92,-0.2269,0.0817,0.3086,1219.8729,0.180996,-387.012734,-387.003949,-387.003005,-387.045922,34.043,-1989.6446688271,-2002.7966299581,-2014.651529986,-1847.8445775701 -gdb_107701,CCC12CC3(O)C1CC23,3.29346,1.27418,1.10394,1.4204,82.94,-0.251,0.0817,0.3326,1189.6706,0.181993,-387.024653,-387.016084,-387.01514,-387.057487,33.951,-1997.1239485981,-2010.411451673,-2022.266351701,-1855.101719155 -gdb_107702,CCC12CC3(O)C1NC23,3.33782,1.27643,1.10278,1.9956,79.24,-0.2196,0.0746,0.2941,1172.9336,0.17066,-403.059481,-403.051004,-403.050059,-403.092306,33.217,-1870.3746607061,-1882.830714356,-1894.09199087,-1734.7241576491 -gdb_107703,CCC12CC3(O)C1OC23,3.35482,1.27605,1.09847,2.8226,75.29,-0.2275,0.0719,0.2994,1161.3289,0.157451,-422.936029,-422.927539,-422.926595,-422.968943,32.832,-1805.1783581331,-1816.7377014221,-1827.4066094401,-1676.3212675101 -gdb_107704,CCC12NC3(C)C1NC23,3.23449,1.3023,1.10813,1.4331,83.2,-0.2186,0.0735,0.292,1200.2533,0.182498,-383.170884,-383.162179,-383.161235,-383.204012,33.865,-1928.010107338,-1941.21164168,-1953.066541708,-1785.812175375 -gdb_107705,CCC12NC3(C)C1OC23,3.26897,1.29728,1.10292,1.4174,79.26,-0.2312,0.062,0.2932,1189.058,0.169461,-403.04849,-403.039823,-403.038879,-403.081631,33.395,-1863.4777092871,-1875.8145362271,-1887.07644025,-1728.0254990741 -gdb_107706,CCC12OC3(C)C1CC23,3.1157,1.35276,1.13666,1.4684,82.94,-0.2235,0.0953,0.3188,1184.18,0.180846,-387.02,-387.011183,-387.010239,-387.053229,34.202,-1994.204149221,-2007.336030064,-2019.190930092,-1852.429785833 -gdb_107707,CCC12OC3(C)C1NC23,3.1419,1.35272,1.13216,1.2254,79.41,-0.231,0.0713,0.3023,1169.7644,0.16936,-403.052488,-403.04377,-403.042826,-403.0857,33.486,-1865.986490269,-1878.29131425,-1889.553218273,-1730.578833195 -gdb_107708,CCC12OC3(C)C1OC23,3.16821,1.34764,1.12621,0.3103,75.62,-0.238,0.0627,0.3007,1158.7664,0.156261,-422.929271,-422.920591,-422.919647,-422.96251,33.008,-1800.9376523111,-1812.37776889,-1823.046676908,-1672.284502113 -gdb_107709,COC12CC3(C)C1CC23,3.38606,1.33215,1.14314,1.1734,83.62,-0.243,0.0981,0.3411,1166.0565,0.181544,-387.015608,-387.006944,-387.006,-387.048612,33.624,-1991.448129693,-2004.6760194131,-2016.530919441,-1849.53257678 -gdb_107710,COC12CC3(C)C1NC23,3.61382,1.37415,1.1456,1.4712,79.85,-0.2241,0.0829,0.307,1129.089,0.170182,-403.050084,-403.041545,-403.040601,-403.083026,32.933,-1864.4779586331,-1876.895106725,-1888.157010748,-1728.9008741291 -gdb_107711,COC12CC3(C)C1OC23,3.48293,1.32666,1.13479,2.5806,76,-0.2266,0.0801,0.3067,1139.6748,0.157176,-422.926845,-422.91833,-422.917386,-422.95987,32.403,-1799.4153154771,-1810.9589710411,-1821.627879059,-1670.6278783531 -gdb_107712,COC12CC3(O)C1CC23,3.4236,1.34949,1.15799,1.1869,75.93,-0.2456,0.075,0.3206,1108.7835,0.158146,-422.938998,-422.930669,-422.929725,-422.971671,32.372,-1807.0414323541,-1818.701804592,-1829.37071261,-1678.0331120621 -gdb_107713,COC12CC3(O)C1NC23,3.46493,1.35006,1.15573,2.3879,72.24,-0.2204,0.0677,0.2881,1093.4902,0.146704,-438.971022,-438.962782,-438.961838,-439.003741,31.649,-1678.5326092261,-1689.359649512,-1699.435561525,-1555.9305283151 -gdb_107714,COC12CC3(O)C1OC23,3.47909,1.34933,1.14864,3.1213,68.36,-0.2257,0.0663,0.292,1083.0401,0.133533,-458.847347,-458.839111,-458.838167,-458.880109,31.256,-1613.1963721461,-1623.1373697241,-1632.6202857321,-1497.358838255 -gdb_107715,OCC12CC3(O)C1CC23,3.36431,1.28561,1.1126,2.3482,76.21,-0.2522,0.0718,0.324,1132.6221,0.158472,-422.94388,-422.935485,-422.934541,-422.976656,32.689,-1810.104931292,-1821.7238879361,-1832.3927959541,-1681.161244427 -gdb_107716,OCC12CC3(O)C1NC23,3.6685,1.35813,1.13411,3.5604,71.94,-0.2369,0.0657,0.3025,1076.505,0.147723,-438.982706,-438.974678,-438.973733,-439.015465,31.348,-1685.8644243821,-1696.8244965761,-1706.89978108,-1563.287443831 -gdb_107717,OCC12CC3(O)C1OC23,3.42098,1.27349,1.09889,1.8138,68.15,-0.2329,0.0649,0.2978,1108.8404,0.134095,-458.855528,-458.847272,-458.846328,-458.888292,31.539,-1618.3300232751,-1628.258470673,-1637.7413866811,-1502.4937444021 -gdb_107718,CC12CC3(CO)C(O1)C23,4.03353,1.12383,1.06996,2.3598,75.13,-0.2276,0.0638,0.2913,1196.2152,0.157799,-422.958497,-422.949938,-422.948994,-422.99164,32.859,-1819.2772303451,-1830.793275513,-1841.4621835311,-1690.5638392831 -gdb_107719,CC12CC3C1C3(CO)C2,3.76096,1.12273,1.05168,1.7096,82.65,-0.2429,0.0723,0.3152,1240.8439,0.182282,-387.041879,-387.033178,-387.032234,-387.074987,34.083,-2007.9334186321,-2021.1380905191,-2032.992990547,-1866.0831266551 -gdb_107720,CC12CC3C1C3(CO)O2,3.53222,1.24154,1.14009,2.2158,75.22,-0.2328,0.0708,0.3037,1149.3551,0.158011,-422.963734,-422.955282,-422.954338,-422.996754,32.71,-1822.5634949781,-1834.1466836091,-1844.815591627,-1693.7729203091 -gdb_107721,CC12CC3N1C3(CO)C2,3.27101,1.31394,1.12708,2.1757,78.67,-0.2448,0.0841,0.3289,1153.5493,0.171217,-403.099337,-403.090957,-403.090012,-403.132063,32.843,-1895.38465941,-1907.9015814331,-1919.162857947,-1759.6720329621 -gdb_107722,CC12CN3C1C3(CO)C2,3.94801,1.1547,1.08581,2.554,78.74,-0.2382,0.0783,0.3165,1197.1989,0.170997,-403.084181,-403.07575,-403.074806,-403.117129,32.889,-1885.874133006,-1898.3590520701,-1909.620956093,-1750.300813556 -gdb_107723,CCC12CC3(C)CC1C23,3.64219,1.13158,1.06124,0.2788,89.98,-0.2363,0.0939,0.3303,1290.0041,0.205583,-351.121771,-351.112846,-351.111902,-351.15497,35.413,-2194.3996005091,-2209.2414433771,-2222.282335415,-2039.4914737511 -gdb_107724,CCC12CC3(C)CC1N23,3.25118,1.28376,1.09836,1.5152,86.05,-0.2344,0.0901,0.3245,1223.8065,0.194202,-367.176538,-367.167741,-367.166797,-367.209647,34.498,-2080.1622145681,-2094.1951983351,-2106.643094368,-1931.5749859671 -gdb_107725,CCC12CC3(C)CN1C23,3.77394,1.15072,1.08419,1.7013,86.17,-0.2279,0.0849,0.3129,1255.8455,0.193985,-367.162492,-367.153686,-367.152741,-367.195664,34.523,-2071.348223154,-2085.3755593401,-2097.822827864,-1922.8005276201 -gdb_107726,CCC12CC3(C)OC1C23,3.89335,1.1321,1.07829,1.7069,82.42,-0.2214,0.0829,0.3043,1246.1013,0.181147,-387.03898,-387.030209,-387.029265,-387.07218,34.176,-2006.114270041,-2019.2750162981,-2031.129916326,-1864.3217088921 -gdb_107727,CCC12CC3(O)CC1C23,3.70454,1.13955,1.07067,1.0846,82.38,-0.2333,0.0777,0.311,1232.767,0.181838,-387.04654,-387.037794,-387.03685,-387.079665,34.354,-2010.858238081,-2024.0346720631,-2035.889572091,-1869.018613757 -gdb_107728,CCC12CC3(O)CN1C23,3.81971,1.16138,1.09489,2.0387,78.65,-0.2247,0.0683,0.293,1197.6681,0.170067,-403.086683,-403.077964,-403.07702,-403.119989,33.539,-1887.4441605241,-1899.7483569961,-1911.010261019,-1752.095489296 -gdb_107729,CCC12OC3(C)CC1C23,3.45435,1.24055,1.14103,1.4201,82.58,-0.2225,0.0898,0.3123,1202.0062,0.18116,-387.043782,-387.035019,-387.034075,-387.076957,34.196,-2009.1275682591,-2022.293334588,-2034.148234616,-1867.319319385 -gdb_107730,COC12CC3(C)CC1C23,3.80129,1.19397,1.10897,0.888,82.96,-0.2332,0.092,0.3252,1205.9472,0.181649,-387.033893,-387.025228,-387.024284,-387.066836,33.868,-2002.922131758,-2016.1493939691,-2028.004293997,-1860.968300796 -gdb_107731,COC12CC3(C)OC1C23,4.07899,1.19348,1.12661,0.8545,75.35,-0.2142,0.0823,0.2965,1162.566,0.15718,-422.950251,-422.941726,-422.940781,-422.983236,32.65,-1814.1027911311,-1825.6401716051,-1836.308452114,-1685.290253647 -gdb_107732,COC12CC3(O)CC1C23,3.86711,1.20294,1.11909,2.1173,75.42,-0.238,0.0742,0.3123,1149.7483,0.157855,-422.958171,-422.949695,-422.948751,-422.991008,32.824,-1819.072662411,-1830.6407908261,-1841.309698844,-1690.167253595 -gdb_107733,OCC12CC3(O)CC1C23,3.88633,1.16519,1.08127,2.0578,75.53,-0.2316,0.069,0.3005,1165.3073,0.158317,-422.965857,-422.957294,-422.95635,-422.998839,33.101,-1823.8956965851,-1835.4092317171,-1846.078139735,-1695.081276574 -gdb_107734,OCC12CC3(O)CN1C23,3.99541,1.16292,1.09506,2.1903,71.35,-0.2413,0.0611,0.3023,1140.0371,0.147523,-439.009958,-439.00188,-439.000935,-439.042591,31.621,-1702.9652996501,-1713.893996394,-1723.969280898,-1580.3092529651 -gdb_107735,CCC12CC3=CCC1C23,3.24816,1.33539,1.21224,1.099,89.67,-0.2042,-0.0273,0.1768,1141.71,0.182825,-349.860348,-349.852301,-349.851357,-349.892736,32.339,-2030.696935116,-2044.3126253981,-2056.167525426,-1888.6508603311 -gdb_107736,CCC12CC3=CCN1C23,3.24996,1.39882,1.26572,0.9364,85.66,-0.2067,-0.0421,0.1647,1094.7708,0.170735,-365.893292,-365.88527,-365.884326,-365.925829,31.769,-1902.765420268,-1915.5076180221,-1926.769522045,-1767.1902182911 -gdb_107737,CCC12OC3=NCC1C23,3.48743,1.35781,1.27437,3.8241,77.18,-0.214,-0.0507,0.1634,1068.623,0.145939,-401.818093,-401.810152,-401.809208,-401.850484,30.885,-1719.244138128,-1730.259431114,-1740.335343127,-1596.692257937 -gdb_107738,COC12CC3=CCC1C23,3.38047,1.42202,1.26395,1.537,82.76,-0.2084,-0.0327,0.1758,1064.2784,0.158834,-385.774996,-385.767178,-385.766234,-385.807177,30.831,-1840.804554099,-1852.786210945,-1863.455118963,-1711.7435230511 -gdb_107739,OCC12CC3=CCC1C23,3.49732,1.41768,1.17492,2.179,82.78,-0.2031,-0.0266,0.1765,1079.1134,0.159379,-385.779516,-385.771664,-385.77072,-385.811709,31.053,-1843.6408947791,-1855.601216319,-1866.270124337,-1714.587393839 -gdb_107740,OCC12CC3=CCN1C23,3.28552,1.43499,1.26773,1.0701,78.46,-0.2138,-0.0483,0.1656,1037.42,0.147798,-401.814558,-401.806914,-401.80597,-401.846894,30.114,-1717.025893813,-1728.227556972,-1738.303468985,-1594.4395006271 -gdb_107741,OCC12CC3=NCC1N23,4.19676,1.37371,1.19833,1.973,73.41,-0.239,-0.0463,0.1927,1030.9573,0.136978,-417.899338,-417.892081,-417.891137,-417.930979,28.684,-1621.621935489,-1632.1772643781,-1641.660180386,-1504.9767975151 -gdb_107742,OCC12NC3=NCC1C23,3.66032,1.41342,1.17937,3.6373,74.33,-0.2236,-0.0537,0.1699,1040.2175,0.13576,-417.85559,-417.848012,-417.847068,-417.88754,29.765,-1594.169671757,-1604.523570257,-1614.006486265,-1477.718434064 -gdb_107743,OCC12OC3=NCC1C23,3.57637,1.35975,1.27019,2.9883,70.06,-0.2215,-0.0591,0.1623,1019.8178,0.122642,-437.737243,-437.729603,-437.728658,-437.769519,29.417,-1532.176802629,-1541.603242827,-1550.492535321,-1422.667697003 -gdb_107744,CC12C3CC1(CO)CC23,2.72265,1.3804,1.22395,1.7109,82.63,-0.2317,0.0688,0.3006,1138.7806,0.182418,-387.040632,-387.031852,-387.030907,-387.073854,33.971,-2007.1509149091,-2020.3060135851,-2032.160286104,-1865.3721589581 -gdb_107745,CC12C3CC1(CO)CN23,2.47427,1.58917,1.33369,3.1025,78.81,-0.2263,0.0673,0.2936,1064.2396,0.1707,-403.083347,-403.074707,-403.073763,-403.116366,33.172,-1885.3507905001,-1897.7045601831,-1908.966464206,-1749.8220241891 -gdb_107746,CC12C3CC1(CO)OC23,2.84853,1.4096,1.25304,2.4914,74.72,-0.231,0.0631,0.294,1090.4043,0.158502,-422.959891,-422.951467,-422.950523,-422.992866,32.402,-1820.1519778911,-1831.7527367741,-1842.421644792,-1691.3331653171 -gdb_107747,CCC12CC3C(C1)C23C,2.68001,1.36684,1.2137,0.4908,89.47,-0.231,0.0826,0.3137,1194.7929,0.205889,-351.121417,-351.112452,-351.111508,-351.154668,35.261,-2194.1774623231,-2208.9942048311,-2222.035096869,-2039.3019660331 -gdb_107748,CCC12CC3C(C1)C23O,2.75286,1.36137,1.22061,1.2792,81.9,-0.2298,0.0682,0.298,1149.7309,0.182359,-387.0407,-387.032083,-387.031139,-387.073688,34.032,-2007.1935855211,-2020.4509681641,-2032.305868192,-1865.2679924641 -gdb_107749,CCC12CC3C(O1)C23C,2.79334,1.39989,1.24112,1.7296,82.1,-0.2222,0.0795,0.3017,1147.0141,0.181559,-387.039556,-387.030748,-387.029804,-387.072846,33.993,-2006.4757152251,-2019.6132436491,-2031.468143677,-1864.7396298861 -gdb_107750,CCC12CC3C(O1)C23O,2.8838,1.38886,1.24556,2.4361,74.8,-0.2297,0.0648,0.2945,1103.0555,0.158039,-422.958797,-422.950363,-422.949419,-422.991762,32.738,-1819.4654830451,-1831.0599668381,-1841.728874856,-1690.6403953811 -gdb_107751,CCC12CC3N(C1)C23C,2.78233,1.36181,1.21103,1.9223,85.49,-0.2261,0.0746,0.3007,1176.3188,0.194168,-367.162388,-367.153492,-367.152548,-367.195737,34.447,-2071.2829622181,-2085.2538225941,-2097.701718627,-1922.8463357771 -gdb_107752,COC12CC3C(C1)C23C,2.69311,1.47345,1.29421,0.561,82.71,-0.2257,0.0887,0.3143,1113.434,0.181938,-387.037707,-387.028946,-387.028002,-387.070914,33.714,-2005.3154510841,-2018.4824724311,-2030.337372459,-1863.5272824981 -gdb_107753,COC12CC3C(C1)C23O,2.78315,1.45988,1.29965,1.5935,75.11,-0.2258,0.0733,0.2991,1070.4148,0.158423,-422.955634,-422.947255,-422.94631,-422.988458,32.477,-1817.480672078,-1829.109668866,-1839.777949375,-1688.567105645 -gdb_107754,COC12CC3N(C1)C23C,2.79472,1.46658,1.29065,1.7849,78.9,-0.2204,0.0779,0.2983,1095.3645,0.170199,-403.077811,-403.069141,-403.068196,-403.111021,32.906,-1881.876900676,-1894.211845089,-1905.473121603,-1746.467988584 -gdb_107755,OCC12CC3C(C1)C23O,2.79814,1.37385,1.23047,1.864,75.15,-0.233,0.065,0.2981,1093.8908,0.158934,-422.959879,-422.951475,-422.950531,-422.992774,32.712,-1820.1444477831,-1831.7577568461,-1842.426664864,-1691.275434489 -gdb_107756,OCC12CC3C(O1)C23O,2.95422,1.39154,1.25485,1.9793,67.38,-0.233,0.056,0.289,1047.4431,0.135048,-458.879158,-458.871137,-458.870193,-458.911793,31.078,-1633.1580609451,-1643.233972958,-1652.716888966,-1517.2408334111 -gdb_107757,CCC12CC3C(C1)C3C2,3.37403,1.33277,1.29429,0.0304,87.22,-0.2594,0.0821,0.3415,1128.4265,0.208806,-351.178954,-351.171133,-351.170188,-351.211077,32.59,-2230.282447656,-2245.8170604601,-2258.857324989,-2074.699121214 -gdb_107758,CCC12CC3C(C1)C3O2,3.46898,1.4081,1.35738,1.2378,80.03,-0.2283,0.0836,0.3119,1065.1397,0.184792,-387.10091,-387.093378,-387.092434,-387.132651,31.15,-2044.9759024111,-2058.9141323191,-2070.769032347,-1902.2678056311 -gdb_107759,CCC12CC3C(C1)N3C2,3.4495,1.3486,1.30224,1.7954,83.4,-0.2309,0.077,0.3079,1103.55,0.197406,-367.218741,-367.21108,-367.210136,-367.250659,31.578,-2106.6449768951,-2121.3908108861,-2133.838706919,-1957.3103850751 -gdb_107760,CCC12CC3C(O1)C3O2,3.59211,1.48406,1.42355,1.4282,72.69,-0.2375,0.0835,0.3211,1003.6006,0.160542,-423.025913,-423.018597,-423.017653,-423.057614,29.684,-1861.5813770891,-1873.8774159441,-1884.546323962,-1731.9631180491 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-gdb_107765,OCC12CC3C(C1)C3O2,3.51501,1.44049,1.38761,2.1752,72.69,-0.2384,0.0809,0.3192,1001.7852,0.161705,-423.023926,-423.0168,-423.015855,-423.055285,29.533,-1860.3345167061,-1872.749782271,-1883.41806278,-1730.5016495881 -gdb_107766,OCC12CC3C(C1)N3C2,3.50946,1.38155,1.3311,2.8665,76.66,-0.2298,0.0692,0.299,1039.705,0.173973,-403.140431,-403.133009,-403.132064,-403.172104,30.256,-1921.171514256,-1934.2895899011,-1945.550866415,-1784.7981208311 -gdb_107767,OCC12CC3C(O1)C3O2,3.69742,1.48104,1.42462,2.1184,65.88,-0.237,0.0692,0.3062,958.7318,0.13668,-458.939181,-458.931948,-458.931003,-458.970942,28.519,-1670.8230336521,-1681.3934227571,-1690.875711256,-1554.357363252 -gdb_107768,CCC12CC3C(C13)C2=O,2.68209,1.63813,1.25712,3.2489,78.7,-0.2313,0.0107,0.242,1059.9222,0.159318,-385.869107,-385.861061,-385.860117,-385.901665,31.299,-1899.860053598,-1911.6986383921,-1922.36754641,-1771.0355934431 -gdb_107769,CCC12CC3C(N13)C2=O,2.6881,1.67161,1.27158,2.72,75.46,-0.2438,-0.0118,0.232,1036.3656,0.147791,-401.917179,-401.909232,-401.908288,-401.949762,30.332,-1781.421494902,-1792.433022834,-1802.508934847,-1658.9900964391 -gdb_107770,CCC12CC3C1N3C2=O,2.75663,1.63647,1.27313,4.1593,74.49,-0.243,0.0044,0.2474,1037.0072,0.147583,-401.914311,-401.90636,-401.905416,-401.946893,30.428,-1779.6217990901,-1790.6308169861,-1800.706728999,-1657.1897731181 -gdb_107771,CCC12CN3C(C13)C2=O,2.74206,1.63692,1.25813,2.3388,74.89,-0.2322,-0.0071,0.2251,1040.7389,0.14751,-401.902657,-401.894715,-401.893771,-401.935214,30.408,-1772.308809204,-1783.3234746811,-1793.399386694,-1649.861095507 -gdb_107772,CCC12OC3C(C13)C2=O,2.68869,1.72153,1.29176,3.1803,71.48,-0.2268,-0.0024,0.2244,1010.5471,0.134699,-421.780678,-421.772803,-421.771858,-421.813216,30.088,-1708.0368273881,-1718.204983224,-1727.687271723,-1592.314755153 -gdb_107773,CNC12CN3C(C13)C2=O,2.67763,1.68284,1.22524,2.2336,72.53,-0.2299,-0.0075,0.2224,1034.0557,0.135777,-417.941561,-417.933574,-417.93263,-417.974216,30.226,-1648.117247996,-1658.2144953151,-1667.697411323,-1532.108404148 -gdb_107774,COC12CC3C(C13)C2=O,2.70915,1.75432,1.31209,2.8376,71.9,-0.2216,0.0045,0.2262,993.204,0.135234,-421.780863,-421.773013,-421.772069,-421.813315,29.836,-1708.1529165531,-1718.3367601141,-1727.819676122,-1592.3768785441 -gdb_107775,COC12CC3C1N3C2=N,2.75511,1.75017,1.32588,2.2696,73.09,-0.2367,0.0165,0.2532,988.2664,0.135863,-417.928186,-417.920369,-417.919425,-417.960575,29.742,-1639.7243151211,-1649.92823897,-1659.411154978,-1523.548553879 -gdb_107776,COC12CC3C1N3C2=O,2.77499,1.75212,1.32829,3.7458,67.83,-0.233,-0.0021,0.2309,971.2185,0.123476,-437.825638,-437.81788,-437.816936,-437.858147,28.956,-1587.6454606841,-1596.99785482,-1605.887774823,-1478.282564655 -gdb_107777,COC12CN3C(C13)C2=O,2.77652,1.75128,1.31353,1.6778,68.36,-0.2223,-0.0136,0.2087,974.0184,0.123412,-437.813751,-437.805994,-437.80505,-437.84623,28.945,-1580.1862612011,-1589.539282846,-1598.429202849,-1470.804539902 -gdb_107778,OCC12CC3C(C13)C2=O,2.8444,1.66758,1.29,3.8797,71.54,-0.2442,-0.0014,0.2427,993.0264,0.136527,-421.791267,-421.783745,-421.7828,-421.823302,29.369,-1714.6815201891,-1725.0711867021,-1734.553475201,-1598.6438109271 -gdb_107779,OCC12CC3C(N13)C2=O,2.84776,1.70232,1.30416,2.9121,68.35,-0.2555,-0.0232,0.2323,970.1342,0.124894,-437.837661,-437.830208,-437.829264,-437.869733,28.497,-1595.1900013911,-1604.7337857721,-1613.623705775,-1485.5528839291 -gdb_107780,OCC12CC3C1N3C2=O,2.88905,1.67572,1.30507,3.6767,67.37,-0.2529,-0.0063,0.2466,970.9713,0.124677,-437.835077,-437.827596,-437.826652,-437.867204,28.629,-1593.5685181351,-1603.0947322641,-1611.984652267,-1483.9659136681 -gdb_107781,OCC12CN3C(C13)C2=O,2.90962,1.6642,1.28905,2.4002,67.78,-0.2442,-0.0192,0.225,974.7113,0.124709,-437.823892,-437.816474,-437.81553,-437.855903,28.509,-1586.54982997,-1596.1155771661,-1605.005497169,-1476.8744344591 -gdb_107782,OCC12NC3C(C13)C2=O,2.7051,1.63813,1.21815,3.0067,68.02,-0.2267,0.0031,0.2298,1012.5554,0.124113,-437.818044,-437.81015,-437.809205,-437.850876,29.565,-1582.880157338,-1592.14721025,-1601.036502744,-1473.719946716 -gdb_107783,OCC12OC3C(C13)C2=O,2.8599,1.73961,1.31112,4.3269,64.27,-0.2377,-0.0146,0.2231,950.3918,0.111661,-457.699278,-457.69189,-457.690946,-457.731304,28.288,-1520.6243619391,-1529.320381661,-1537.617305659,-1417.6959431961 -gdb_107784,CC1C2C3CC1(CO)C23,2.50235,1.58881,1.26881,1.5709,81.78,-0.2412,0.0663,0.3075,1090.4696,0.182655,-387.036697,-387.028127,-387.027183,-387.069574,33.674,-2004.6816669941,-2017.9685425601,-2029.823442588,-1862.6864204381 -gdb_107785,CC1C2C3CC1(CO)N23,2.48917,1.62595,1.28208,1.0768,77.75,-0.2399,0.0547,0.2946,1067.6122,0.171177,-403.088664,-403.08013,-403.079186,-403.121725,32.742,-1888.6872558531,-1901.1075414901,-1912.369445513,-1753.1848449201 -gdb_107786,CC1C2C3N2CC13CO,2.55332,1.59653,1.26417,2.8326,77.8,-0.2309,0.0583,0.2892,1071.0967,0.170974,-403.07419,-403.065703,-403.064759,-403.107126,32.782,-1879.604690587,-1892.054469147,-1903.31637317,-1744.023841029 -gdb_107787,CC1C2C3OC1(CO)C23,2.59244,1.67281,1.32676,2.1328,73.81,-0.2338,0.0608,0.2946,1026.5006,0.158647,-422.957559,-422.949344,-422.9484,-422.990173,32.088,-1818.6886269031,-1830.420535167,-1841.089443185,-1689.6432835801 -gdb_107788,CC1N2C3CC1(CO)C23,2.58408,1.58325,1.28041,2.7087,77.87,-0.2292,0.0594,0.2887,1067.0214,0.170854,-403.076794,-403.068288,-403.067344,-403.109744,32.848,-1881.238724023,-1893.6765799121,-1904.938483935,-1745.666659591 -gdb_107789,CCC12CC3C(C13)C2C,2.43812,1.55314,1.24082,0.2975,88.5,-0.241,0.0798,0.3208,1152.8173,0.205902,-351.116113,-351.107268,-351.106324,-351.149272,35.08,-2190.849154587,-2205.7411981751,-2218.782090213,-2035.9159274691 -gdb_107790,CCC12CC3C(C13)C2O,2.5377,1.57679,1.27386,1.5542,81.04,-0.2481,0.0738,0.322,1094.6427,0.182708,-387.047526,-387.039013,-387.038069,-387.080318,33.705,-2011.4769619551,-2024.7996055341,-2036.654505562,-1869.4283771341 -gdb_107791,CCC12CC3C(C1C)N23,2.43403,1.58876,1.25565,1.6934,84.59,-0.2375,0.0684,0.3059,1128.4533,0.194581,-367.169128,-367.160404,-367.159459,-367.202268,34.061,-2075.5123728781,-2089.5911648021,-2102.038433326,-1926.9445970561 -gdb_107792,CCC12CC3C(C1O)N23,2.52243,1.61005,1.28441,1.6542,77.29,-0.2495,0.0589,0.3084,1073.029,0.171249,-403.097699,-403.089273,-403.088329,-403.130535,32.751,-1894.3567996681,-1906.8448562771,-1918.1067603,-1758.7131992101 -gdb_107793,CCC12CC3C1N3C2C,2.52477,1.54556,1.25264,1.8328,84.56,-0.229,0.0731,0.3021,1129.0795,0.194308,-367.156688,-367.147992,-367.147048,-367.189728,34.156,-2067.706160918,-2081.8025230941,-2094.250419127,-1919.0756341961 -gdb_107794,CCC12CN3C(C13)C2C,2.4824,1.56043,1.23577,1.992,84.48,-0.2303,0.0709,0.3013,1134.1018,0.194265,-367.15386,-367.145099,-367.144155,-367.187082,34.174,-2065.931565466,-2079.9871395571,-2092.43503559,-1917.415245382 -gdb_107795,CCC12CN3C(C13)C2O,2.58788,1.58402,1.26985,1.1439,77.11,-0.2379,0.0644,0.3023,1075.6378,0.170982,-403.084114,-403.075705,-403.074761,-403.116894,32.813,-1885.832089903,-1898.3308141651,-1909.592718188,-1750.153348941 -gdb_107796,CCC12OC3C(C13)C2C,2.53714,1.63323,1.29537,1.4907,81.1,-0.2263,0.0745,0.3008,1089.0992,0.181667,-387.03603,-387.027423,-387.026479,-387.069014,33.706,-2004.263118491,-2017.526776224,-2029.381676252,-1862.335015398 -gdb_107797,CCC12OC3C(C13)C2O,2.6742,1.65433,1.33717,1.9901,73.65,-0.236,0.0713,0.3073,1028.9846,0.158994,-422.968768,-422.960742,-422.959798,-423.001137,31.788,-1825.7223752841,-1837.572882749,-1848.241790767,-1696.5232922561 -gdb_107798,COC12CC3C(C13)C2C,2.45742,1.66161,1.30429,0.8312,81.55,-0.2311,0.0821,0.3132,1081.4449,0.181972,-387.031869,-387.023257,-387.022313,-387.064954,33.518,-2001.652053542,-2014.91257373,-2026.767473758,-1859.787328858 -gdb_107799,COC12CC3C(C13)C2O,2.56199,1.6773,1.33301,0.9865,74.51,-0.2264,0.0603,0.2866,1027.9977,0.158512,-422.960863,-422.95247,-422.951525,-422.993783,32.269,-1820.7619166391,-1832.382128301,-1843.05040881,-1691.9085910701 -gdb_107800,COC12CC3C1N3C2C,2.54637,1.64872,1.31563,1.9874,77.78,-0.2229,0.0752,0.2981,1059.0382,0.170283,-403.071804,-403.063297,-403.062352,-403.104844,32.633,-1878.1074541131,-1890.544682493,-1901.805959007,-1742.5918654911 -gdb_107801,COC12CN3C(C13)C2C,2.49954,1.67105,1.29967,2.0193,77.72,-0.2234,0.0719,0.2953,1062.6964,0.170269,-403.06878,-403.06022,-403.059275,-403.102081,32.628,-1876.209866897,-1888.6138373,-1899.875113814,-1740.8580581241 -gdb_107802,COC12CN3C(C13)C2O,2.6043,1.69163,1.33087,0.8086,70.32,-0.226,0.0617,0.2877,1007.1394,0.146903,-438.998228,-438.989985,-438.98904,-439.031068,31.333,-1695.60461908,-1706.429776839,-1716.505061343,-1573.0784667581 -gdb_107803,OCC12CC3C(C13)C2O,2.62096,1.61543,1.30578,2.5362,73.85,-0.2552,0.0626,0.3177,1028.7766,0.159922,-422.969383,-422.961385,-422.960441,-423.001646,31.896,-1826.1082933191,-1837.9763710361,-1848.645279054,-1696.842694337 -gdb_107804,OCC12CC3C(C1O)N23,2.61914,1.63704,1.31416,1.5689,70.36,-0.25,0.0415,0.2916,1010.6876,0.148116,-439.017241,-439.009155,-439.008211,-439.049856,31.187,-1707.5354476971,-1718.4591243691,-1728.535036382,-1584.8681058501 -gdb_107805,OCC12CN3C(C13)C2O,2.67644,1.62201,1.30167,1.2552,69.97,-0.2449,0.0524,0.2974,1009.767,0.148107,-439.005288,-438.997366,-438.996422,-439.037571,31.048,-1700.0348326201,-1711.0614207681,-1721.137332781,-1577.159157785 -gdb_107806,OCC12OC3C(C13)C2O,2.77729,1.68454,1.36375,3.2198,66.49,-0.244,0.0586,0.3027,968.2637,0.13585,-458.887928,-458.880304,-458.87936,-458.919881,30.11,-1638.6613148751,-1648.986347961,-1658.469263969,-1522.316126203 -gdb_107807,CCC12CC3C(C=C1)C23,3.29122,1.44386,1.25638,0.4205,86.03,-0.2175,0.021,0.2385,1096.9966,0.183881,-349.932354,-349.924601,-349.923656,-349.964249,31.95,-2075.88134817,-2089.6815260981,-2101.535798617,-1933.5259114481 -gdb_107808,CCC12CC3C(C=C1)N23,3.3393,1.47996,1.28353,1.5404,82.15,-0.2114,0.006,0.2174,1066.2873,0.17221,-365.979394,-365.971708,-365.970764,-366.011322,31.112,-1956.7952001861,-1969.7482409641,-1981.010144987,-1820.8378452281 -gdb_107809,CCC12CN3C(C=C1)C23,3.37549,1.44916,1.25856,1.6895,82.32,-0.2243,0.0049,0.2293,1076.6877,0.172169,-365.96943,-365.961773,-365.960829,-366.001302,31.126,-1950.54270051,-1963.513939049,-1974.775843072,-1814.5502050481 -gdb_107810,CCC12OC3C(C=C1)C23,3.44088,1.50848,1.31241,1.3525,79.01,-0.2229,0.0051,0.228,1036.7513,0.159362,-385.85245,-385.844857,-385.843913,-385.884271,30.812,-1889.407636185,-1901.530482556,-1912.199390574,-1760.120701897 -gdb_107811,COC12CC3C(C=C1)C23,3.37113,1.54178,1.32579,0.9189,79.13,-0.2249,0.0163,0.2412,1021.5024,0.159867,-385.847113,-385.839609,-385.838665,-385.878823,30.401,-1886.058620652,-1898.2373153241,-1908.906223342,-1756.7020328651 -gdb_107812,COC12CN3C(C=C1)C23,3.45727,1.54772,1.328,1.8987,75.51,-0.2245,-0.0006,0.224,1001.4962,0.148095,-401.883002,-401.875577,-401.874633,-401.914722,29.608,-1759.975119809,-1771.3142074391,-1781.390119452,-1637.002181079 -gdb_107813,OCC12CC3C(C=C1)C23,3.35132,1.47133,1.27614,1.5659,79.15,-0.2169,0.0227,0.2396,1037.3868,0.160486,-385.853236,-385.845711,-385.844766,-385.884992,30.594,-1889.900858259,-1902.0663752421,-1912.734655751,-1760.5731358861 -gdb_107814,OCC12CC3C(C=C1)N23,3.39471,1.50991,1.30483,0.6985,75.12,-0.2127,0.0075,0.2202,1006.717,0.148857,-401.899759,-401.8923,-401.891355,-401.931578,29.744,-1770.4902881221,-1781.808040446,-1791.88332495,-1647.579472783 -gdb_107815,OCC12CC3C1N3C=N2,3.56338,1.51106,1.33039,1.7529,70.67,-0.2525,-0.0149,0.2376,975.3684,0.137739,-417.958137,-417.951097,-417.950153,-417.989528,28.237,-1658.5188371801,-1669.210335522,-1678.69325153,-1541.716821956 -gdb_107816,OCC12CN3C(C=C1)C23,3.43885,1.47791,1.27874,2.4382,75.5,-0.2243,0.0065,0.2308,1016.6772,0.148759,-401.890155,-401.88272,-401.881776,-401.921919,29.768,-1764.463691686,-1775.7965042261,-1785.872416239,-1641.5183633521 -gdb_107817,OCC12OC3C(C=C1)C23,3.49853,1.53975,1.3377,2.291,71.54,-0.2295,-0.0013,0.2282,975.27,0.136383,-421.774258,-421.767091,-421.766147,-421.805714,29.109,-1704.008219608,-1714.620651816,-1724.103567824,-1587.607182635 -gdb_107818,CCC12CC3C(CC1)C23,3.09253,1.39896,1.21293,0.2308,87.89,-0.248,0.0858,0.3338,1153.5005,0.208104,-351.147864,-351.139769,-351.138825,-351.180088,33.218,-2210.7731928461,-2226.1358681841,-2239.176760222,-2055.2532448131 -gdb_107819,CCC12CC3C(CO1)C23,3.19915,1.47002,1.27289,1.4056,81.04,-0.2344,0.0889,0.3233,1088.5608,0.18376,-387.072277,-387.06436,-387.063416,-387.104453,31.853,-2027.0084372141,-2040.7050761571,-2052.559976185,-1884.5733068491 -gdb_107820,CCC12CC3C(OC1)C23,3.20958,1.4227,1.24032,1.722,80.52,-0.2241,0.0812,0.3054,1101.9319,0.183922,-387.06502,-387.057148,-387.056204,-387.097176,31.708,-2022.4546044011,-2036.1794812491,-2048.034381277,-1880.0069238561 -gdb_107821,CCC12CC3C1N3CC2,3.22129,1.39492,1.22538,1.5492,84.26,-0.2322,0.0821,0.3143,1128.1366,0.196296,-367.186293,-367.17833,-367.177386,-367.218466,32.312,-2086.283564863,-2100.8398911361,-2113.287787169,-1937.1089878381 -gdb_107822,CCC12CCC3C(O1)C23,3.24282,1.45652,1.26682,1.5272,80.65,-0.2206,0.0844,0.3049,1092.6124,0.18374,-387.069622,-387.061698,-387.060754,-387.10183,31.931,-2025.342400819,-2039.0346471991,-2050.889547227,-1882.9273507421 -gdb_107823,CCC12CN3C(CC1)C23,3.17571,1.40429,1.21727,1.8666,84.05,-0.2199,0.0779,0.2978,1131.7068,0.196395,-367.185079,-367.177088,-367.176143,-367.217291,32.377,-2085.521768937,-2100.0605249581,-2112.507793482,-1936.371664763 -gdb_107824,CCC12CN3C(CO1)C23,3.2861,1.47327,1.2763,0.7358,77.17,-0.2303,0.0814,0.3117,1067.756,0.172114,-403.107464,-403.099687,-403.098743,-403.139564,30.964,-1900.484425053,-1913.3797350031,-1924.641639026,-1764.378977971 -gdb_107825,CCC12COC3C(O1)C23,3.35726,1.47924,1.29013,2.1922,73.46,-0.2146,0.0741,0.2887,1044.4924,0.159535,-422.981694,-422.974036,-422.973092,-423.013749,30.361,-1833.8335566181,-1845.914987395,-1856.5838954131,-1704.437435764 -gdb_107826,COC12CC3C(CC1)C23,3.16527,1.49096,1.27749,0.8678,81.03,-0.2373,0.0901,0.3274,1077.2358,0.18412,-387.063385,-387.055531,-387.054587,-387.095421,31.7,-2021.428627186,-2035.1647991961,-2047.019699224,-1878.9056455611 -gdb_107827,COC12CC3C(OC1)C23,3.2871,1.51644,1.30664,1.2161,73.77,-0.2296,0.0841,0.3138,1026.7014,0.159879,-422.978432,-422.97079,-422.969846,-423.010413,30.209,-1831.7866222601,-1843.8780931811,-1854.547001199,-1702.3440657401 -gdb_107828,COC12CC3C1N3CC2,3.29594,1.48855,1.2924,2.0002,77.43,-0.2336,0.084,0.3177,1051.5354,0.172318,-403.100804,-403.09309,-403.092146,-403.132767,30.789,-1896.305215113,-1909.2400581301,-1920.501962153,-1760.113799298 -gdb_107829,COC12CN3C(CC1)C23,3.25136,1.49686,1.28196,2.1715,77.25,-0.2181,0.079,0.2972,1055.7471,0.172366,-403.099641,-403.091882,-403.090938,-403.131668,30.878,-1895.575422146,-1908.482027258,-1919.743931281,-1759.4241669071 -gdb_107830,OCC12CC3C(CC1)C23,3.14648,1.42307,1.23064,1.4553,81.04,-0.249,0.0741,0.3231,1093.6878,0.184653,-387.068824,-387.06093,-387.059986,-387.10097,31.917,-2024.8416486371,-2038.552720287,-2050.407620315,-1882.387693002 -gdb_107831,OCC12CC3C(CC1)N23,3.19114,1.45982,1.25805,0.6065,77.18,-0.2305,0.0688,0.2992,1062.0486,0.173092,-403.116634,-403.108825,-403.107881,-403.148801,31.059,-1906.238682583,-1919.1139122451,-1930.375816268,-1770.175278604 -gdb_107832,OCC12CC3C(CO1)C23,3.24913,1.49525,1.28768,2.5268,73.73,-0.2454,0.085,0.3304,1029.7924,0.160896,-422.99452,-422.987032,-422.986088,-423.02635,30.148,-1841.8819870521,-1854.070094359,-1864.739002377,-1712.3446766731 -gdb_107833,OCC12CC3C(OC1)C23,3.26697,1.44835,1.25854,2.857,73.76,-0.2239,0.066,0.2899,1042.6276,0.160481,-422.985685,-422.978024,-422.97708,-423.017743,30.39,-1836.3379450371,-1848.417493287,-1859.086401305,-1706.9437067101 -gdb_107834,OCC12CC3C1N3CC2,3.28002,1.41846,1.24321,2.1281,77.51,-0.2334,0.0697,0.3031,1068.32,0.172848,-403.106977,-403.099221,-403.098277,-403.139063,31.003,-1900.17882817,-1913.0873158091,-1924.349219832,-1764.0645959621 -gdb_107835,OCC12CCC3C(O1)C23,3.29232,1.48672,1.29464,2.3297,73.23,-0.2296,0.0707,0.3003,1029.0906,0.160785,-422.991831,-422.984337,-422.983393,-423.023665,30.229,-1840.1946153511,-1852.378957604,-1863.047865622,-1710.659815008 -gdb_107836,OCC12CN3C(CC1)C23,3.2319,1.43027,1.23577,2.3367,77.24,-0.2205,0.0673,0.2878,1071.274,0.172969,-403.10589,-403.098116,-403.097172,-403.137994,31.054,-1899.496725887,-1912.393918364,-1923.655822387,-1763.393788841 -gdb_107837,OCC12CN3C(CO1)C23,3.34008,1.49785,1.29062,1.8765,69.94,-0.237,0.076,0.313,1009.2451,0.149225,-439.028959,-439.021608,-439.020663,-439.060698,29.279,-1714.888598159,-1726.273493946,-1736.34877845,-1591.6715584281 -gdb_107838,OCC12COC3C(O1)C23,3.41521,1.5066,1.31512,2.4644,66.17,-0.2225,0.0579,0.2803,983.0838,0.136459,-458.903252,-458.895983,-458.895038,-458.935025,28.724,-1648.2772627911,-1658.825061572,-1668.307350071,-1531.819122499 -gdb_107839,CCC12CC3C(C1)OC23,3.38075,1.34407,1.2757,1.6399,81.02,-0.2341,0.0812,0.3152,1103.6605,0.184133,-387.05556,-387.047937,-387.046993,-387.087593,31.106,-2016.5183692611,-2030.3994958501,-2042.254395878,-1873.9935051091 -gdb_107840,CCC12CC3C(CC13)C2,3.29489,1.33215,1.27366,0.0878,88.73,-0.2642,0.0879,0.3521,1143.2666,0.208283,-351.133841,-351.126031,-351.125087,-351.165939,32.444,-2201.9736341391,-2217.5151495421,-2230.55604158,-2046.374619972 -gdb_107841,CCC12CC3C(CC13)O2,3.35856,1.41651,1.33328,1.352,81.8,-0.2372,0.0876,0.3249,1079.1586,0.183857,-387.059142,-387.051487,-387.050543,-387.091146,31.276,-2018.7661064991,-2032.6271528001,-2044.482052828,-1876.2230445861 -gdb_107842,CCC12CC3CC1C3O2,3.50091,1.35578,1.31834,1.4217,81.25,-0.2358,0.0866,0.3224,1091.6578,0.184165,-387.060388,-387.05277,-387.051826,-387.092379,31.145,-2019.5479827131,-2033.4322468471,-2045.287146875,-1876.9967631831 -gdb_107843,CCC12CC3NC1C3O2,3.57094,1.35498,1.31434,1.622,77.71,-0.2289,0.0774,0.3063,1072.0551,0.172701,-403.101608,-403.09409,-403.093146,-403.133608,30.424,-1896.809732349,-1909.8675671301,-1921.129471153,-1760.641534367 -gdb_107844,CCC12CC3OC1C3N2,3.49691,1.35323,1.29554,1.61,77.54,-0.2308,0.0693,0.3,1077.4882,0.172817,-403.099205,-403.091735,-403.090791,-403.131118,30.371,-1895.3018282221,-1908.3897834351,-1919.651687458,-1759.0790369571 -gdb_107845,CCC12CC3OC1C3O2,3.59836,1.36398,1.31706,0.5662,73.85,-0.2398,0.0696,0.3093,1053.7648,0.159856,-422.98022,-422.972802,-422.971858,-423.012103,29.811,-1832.908608352,-1845.1406412891,-1855.809549307,-1703.4045559501 -gdb_107846,CCC12CN3C(CC13)C2,3.41284,1.33088,1.2798,1.6949,84.68,-0.2214,0.0809,0.3023,1122.4228,0.196754,-367.168379,-367.160668,-367.159723,-367.200463,31.616,-2075.042368637,-2089.756827178,-2102.204095702,-1925.8119433111 -gdb_107847,COC12CC3C(C1)OC23,3.45239,1.43762,1.35438,2.463,74.06,-0.2351,0.0801,0.3152,1024.3862,0.160113,-422.970207,-422.96281,-422.961865,-423.002112,29.576,-1826.6253607351,-1838.8705713611,-1849.53885187,-1697.1351135311 -gdb_107848,COC12CC3C(CC13)C2,3.36498,1.42277,1.35071,1.0315,81.81,-0.2381,0.0918,0.3299,1063.8287,0.184417,-387.049987,-387.042432,-387.041488,-387.081903,30.863,-2013.021261604,-2026.945058805,-2038.799958833,-1870.4229788991 -gdb_107849,COC12CC3C1CN3C2,3.47456,1.43264,1.36284,1.2726,78.01,-0.2133,0.0818,0.2951,1038.5078,0.172752,-403.075486,-403.068029,-403.067085,-403.107396,30.072,-1880.4179422511,-1893.5140550811,-1904.775959104,-1744.1932684591 -gdb_107850,COC12CN3C(CC13)C2,3.46998,1.42369,1.35897,1.7691,77.97,-0.221,0.0825,0.3035,1042.8034,0.172768,-403.08431,-403.076824,-403.075879,-403.116267,30.083,-1885.955081667,-1899.032996736,-1910.29427325,-1749.7599007981 -gdb_107851,OCC12CC3C(C1)OC23,3.43991,1.36237,1.29226,1.5936,74.3,-0.2375,0.0692,0.3067,1045.0856,0.160679,-422.975767,-422.968349,-422.967405,-423.007675,29.806,-1830.1143107751,-1842.346343712,-1853.01525173,-1700.625946098 -gdb_107852,OCC12CC3C(CC13)C2,3.35035,1.35098,1.29086,1.302,81.9,-0.2587,0.0734,0.3321,1084.4205,0.184878,-387.054076,-387.04648,-387.045536,-387.08602,31.133,-2015.5871459051,-2029.485215237,-2041.340115265,-1873.006433452 -gdb_107853,OCC12CC3C(CC13)O2,3.39781,1.43999,1.35307,2.3674,74.4,-0.2472,0.0776,0.3248,1019.403,0.160853,-422.980496,-422.973245,-422.972301,-423.012147,29.647,-1833.0818008361,-1845.4186277761,-1856.087535794,-1703.4321663461 -gdb_107854,OCC12CC3C(CN13)C2,3.36816,1.39659,1.33765,0.6616,78.05,-0.2265,0.0671,0.2936,1045.9985,0.173138,-403.090544,-403.08303,-403.082086,-403.122507,30.4,-1889.8669727731,-1902.92731759,-1914.189221613,-1753.675556958 -gdb_107855,OCC12CC3C1CN3C2,3.44934,1.36462,1.30601,2.8549,78.12,-0.2175,0.0676,0.285,1057.2659,0.173207,-403.080774,-403.073279,-403.072335,-403.112718,30.333,-1883.7362098431,-1896.8084773311,-1908.070381354,-1747.5328713571 -gdb_107856,OCC12CC3CC1C3O2,3.58774,1.37109,1.33251,2.0948,73.84,-0.2447,0.0692,0.3139,1033.1592,0.161087,-422.981599,-422.974357,-422.973412,-423.013258,29.577,-1833.7739432631,-1846.1164177841,-1856.784698293,-1704.129328845 -gdb_107857,OCC12CC3NC1C3O2,3.65236,1.36839,1.32591,1.0573,70.32,-0.2365,0.0621,0.2986,1014.6906,0.149632,-439.022579,-439.015426,-439.014481,-439.054263,28.868,-1710.8850907391,-1722.3942333081,-1732.469517812,-1587.6335380131 -gdb_107858,OCC12CC3OC1C3N2,3.59494,1.35784,1.29861,1.6142,70.21,-0.2382,0.0558,0.2939,1023.5517,0.149596,-439.01983,-439.01262,-439.011676,-439.051733,28.933,-1709.1600684981,-1720.6334430541,-1730.709355067,-1586.0459402431 -gdb_107859,OCC12CC3OC1C3O2,3.68092,1.37683,1.32775,1.1477,66.51,-0.248,0.0559,0.3039,996.895,0.136638,-458.900865,-458.893764,-458.89282,-458.932571,28.31,-1646.7793988081,-1657.432619101,-1666.915535109,-1530.279215413 -gdb_107860,OCC12CN3C(CC13)C2,3.4731,1.34927,1.29689,2.4769,77.91,-0.2223,0.0669,0.2892,1063.5539,0.173301,-403.088247,-403.080745,-403.079801,-403.120197,30.318,-1888.4255846,-1901.493459525,-1912.755363548,-1752.226011168 -gdb_107861,CCC12CC3C1C(=O)C23,2.66304,1.48279,1.14508,3.2846,79.84,-0.2384,0.0078,0.2462,1126.5723,0.159064,-385.843694,-385.835676,-385.834732,-385.876494,31.021,-1883.9131673811,-1895.7693224271,-1906.438230445,-1755.2405644041 -gdb_107862,CCC12CN3C1C(=O)C23,2.68105,1.49274,1.14827,3.7194,76.29,-0.2472,-0.0159,0.2312,1108.9164,0.146995,-401.866938,-401.85896,-401.858016,-401.899793,30.44,-1749.894815233,-1760.8868903861,-1770.962802399,-1627.634099218 -gdb_107863,CCC12OC3C1C(=O)C23,2.97355,1.41615,1.15198,1.6713,71.99,-0.2303,-0.0041,0.2262,1092.4557,0.134282,-421.755745,-421.74786,-421.746916,-421.788459,30.092,-1692.3911454911,-1702.553026237,-1712.035942245,-1576.77951484 -gdb_107864,CNC12CN3C1C(=O)C23,2.71319,1.55527,1.18259,4.4271,73.36,-0.241,-0.0125,0.2285,1066.8723,0.13575,-417.906873,-417.899025,-417.898081,-417.939513,29.829,-1626.350215804,-1636.534686874,-1646.017602882,-1510.331959321 -gdb_107865,COC12CC3C1C(=O)C23,2.7583,1.57546,1.20433,3.8923,73.1,-0.2409,0.007,0.2479,1051.3293,0.135188,-421.760157,-421.752411,-421.751467,-421.792708,29.447,-1695.1597151991,-1705.408819696,-1714.891735704,-1579.445800581 -gdb_107866,COC12CN3C1C(=O)C23,2.77497,1.58589,1.20691,4.0195,69.86,-0.2545,-0.0179,0.2366,1034.4043,0.123168,-437.785838,-437.778125,-437.777181,-437.818468,28.805,-1562.6706024841,-1572.051234525,-1580.941154528,-1453.383635044 -gdb_107867,OCC12CC3C1C(=O)C23,2.71174,1.5026,1.15872,3.1344,73.03,-0.2397,0.0069,0.2466,1069.9283,0.13559,-421.76257,-421.754761,-421.753817,-421.795197,29.725,-1696.6738944161,-1706.8834658461,-1716.366381854,-1581.007670482 -gdb_107868,OCC12CN3C1C(=O)C23,2.73311,1.51079,1.16123,3.9833,69.51,-0.2486,-0.017,0.2316,1052.6403,0.123535,-437.785288,-437.777534,-437.77659,-437.817941,29.134,-1562.325472534,-1571.6803767061,-1580.570296709,-1453.0529378011 -gdb_107869,OCC12NC3C1C(=O)C23,2.94811,1.42369,1.13984,2.891,68.73,-0.2333,-0.0024,0.231,1063.1625,0.124246,-437.795783,-437.788133,-437.787189,-437.828335,29.064,-1568.911179489,-1578.331344597,-1587.2212646,-1459.575266347 -gdb_107870,OCC12OC3C1C(=O)C23,3.08627,1.41114,1.15583,2.1199,64.88,-0.2387,-0.0098,0.2289,1040.7435,0.111124,-457.674883,-457.667371,-457.666427,-457.70723,28.547,-1505.3162798841,-1513.93448849,-1522.231412488,-1402.58929153 -gdb_107871,CC1C2C3CC2(CO)C13,3.154,1.24845,1.06066,1.3847,83.61,-0.2618,0.0732,0.335,1222.1624,0.18213,-387.012312,-387.003693,-387.002749,-387.045461,33.482,-1989.3798600291,-2002.6359876541,-2014.490887682,-1847.5552959211 -gdb_107872,CC1C2C3CC2(CO)N13,2.50064,1.61603,1.13914,2.6671,79.52,-0.2261,0.0654,0.2915,1128.2213,0.170585,-403.047035,-403.038607,-403.037663,-403.07983,32.808,-1862.5646836921,-1875.0514852831,-1886.313389306,-1726.8953553651 -gdb_107873,CC1C2C3OC2(CO)C13,3.6093,1.20342,1.06887,2.1936,75.14,-0.2369,0.0675,0.3044,1186.1906,0.158105,-422.930632,-422.922323,-422.921379,-422.963514,32.091,-1801.7916920601,-1813.464614478,-1824.1335224961,-1672.914521149 -gdb_107874,CC1C2N3CC2(CO)C13,2.56061,1.56516,1.11357,2.9288,79.86,-0.2225,0.0635,0.286,1144.7234,0.170488,-403.044088,-403.035568,-403.034624,-403.077154,32.774,-1860.715414669,-1873.1444854321,-1884.406389455,-1725.216141281 -gdb_107875,CCC12CC3C1C(C)C23,2.29498,1.58485,1.12542,0.2099,90.39,-0.275,0.0901,0.3651,1208.118,0.205489,-351.090581,-351.081684,-351.080739,-351.124075,34.894,-2174.827594799,-2189.6870079191,-2202.727272448,-2020.1045831961 -gdb_107876,CCC12CC3C1C(C)N23,2.31989,1.67479,1.17923,1.5277,86.86,-0.2225,0.0897,0.3122,1156.0373,0.193805,-367.125674,-367.116876,-367.115932,-367.159082,34.214,-2048.2445967921,-2062.2769530501,-2074.724849083,-1899.8449933821 -gdb_107877,CCC12CC3C1C(O)C23,2.34008,1.60793,1.14146,1.7651,82.53,-0.2501,0.0619,0.312,1151.068,0.182063,-387.018106,-387.009448,-387.008504,-387.051506,33.655,-1993.0156471751,-2006.2473019491,-2018.102201977,-1851.3485878261 -gdb_107878,CCC12CC3C1N(C)C23,3.11586,1.2894,1.08366,0.8594,87.23,-0.2085,0.0858,0.2944,1235.6434,0.19363,-367.120958,-367.112254,-367.111309,-367.154108,34.079,-2045.285264348,-2059.3766064521,-2071.823874976,-1896.7237636161 -gdb_107879,CCC12CN3C1C(C)C23,2.34245,1.57527,1.12518,1.9742,86.4,-0.2246,0.0759,0.3004,1191.7656,0.193778,-367.122575,-367.113739,-367.112795,-367.15616,34.159,-2046.299946401,-2060.3084573171,-2072.75635335,-1898.0114120841 -gdb_107880,CCC12CN3C1C(O)C23,2.36203,1.64639,1.15907,1.5763,78.92,-0.2284,0.06,0.2884,1124.4312,0.170473,-403.048845,-403.04038,-403.039436,-403.081883,32.776,-1863.700474982,-1876.1640587401,-1887.425962763,-1728.183631342 -gdb_107881,CCC12NC3C1N(C)C23,3.3085,1.26617,1.08696,1.16,83.26,-0.2121,0.0687,0.2808,1217.47,0.182145,-383.155608,-383.147003,-383.146059,-383.18874,33.413,-1918.424279854,-1931.688565096,-1943.543465124,-1776.228857927 -gdb_107882,CCC12OC3C1C(C)C23,2.48503,1.54814,1.14559,1.7677,82.35,-0.2253,0.0864,0.3117,1163.5409,0.181128,-387.009054,-387.000352,-386.999408,-387.042359,33.729,-1987.335435707,-2000.539480085,-2012.394380113,-1845.608763003 -gdb_107883,CCC12OC3C1C(O)C23,2.48641,1.62348,1.17982,2.2869,74.93,-0.2269,0.0711,0.298,1096.3097,0.15783,-422.935828,-422.927471,-422.926527,-422.968726,32.35,-1805.0522288241,-1816.6950308101,-1827.363938828,-1676.185098057 -gdb_107884,CCC12OC3C1N(C)C23,3.47245,1.25306,1.0952,1.0873,79.35,-0.2203,0.0674,0.2877,1199.2984,0.169005,-403.035054,-403.026473,-403.025529,-403.068198,32.993,-1855.0464983631,-1867.437291077,-1878.6991951,-1719.596170677 -gdb_107885,CN1C2C3CC2(CO)C13,2.19751,1.89215,1.17878,1.5052,80.26,-0.2076,0.065,0.2725,1087.7849,0.170528,-403.036918,-403.028599,-403.027655,-403.069589,32.69,-1856.2161751391,-1868.771375211,-1880.033279234,-1720.469035696 -gdb_107886,CN1C2C3NC2(CO)C13,2.1856,1.93241,1.18937,2.0098,76.16,-0.2133,0.0543,0.2676,1063.249,0.15905,-419.071908,-419.063709,-419.062765,-419.104536,31.988,-1729.568543705,-1741.3098646041,-1751.978772622,-1600.171795342 -gdb_107887,CN1C2C3OC2(CO)C13,2.18617,1.9541,1.19612,1.1602,72.04,-0.2209,0.0454,0.2663,1044.4009,0.145996,-438.951234,-438.943071,-438.942127,-438.983927,31.526,-1666.115461134,-1676.990819613,-1687.0667316261,-1543.497064989 -gdb_107888,COC12CC3C1C(C)C23,2.32492,1.77082,1.20373,1.0789,83.28,-0.2431,0.0957,0.3388,1114.5945,0.181822,-387.011445,-387.002902,-387.001957,-387.044446,33.172,-1988.835809726,-2002.139628035,-2013.993900554,-1846.9183742861 -gdb_107889,COC12CC3C1C(O)C23,2.34342,1.84509,1.23567,2.4688,75.4,-0.2475,0.082,0.3294,1051.0027,0.159035,-422.940034,-422.93201,-422.931065,-422.972517,31.432,-1807.6915316781,-1819.5432941611,-1830.21157467,-1678.563984676 -gdb_107890,COC12CC3C1N(C)C23,2.61647,1.67368,1.17922,1.0693,79.9,-0.2119,0.0863,0.2982,1102.1442,0.169847,-403.037264,-403.028829,-403.027884,-403.07016,32.534,-1856.4332932531,-1868.9157022811,-1880.176978795,-1720.8273433351 -gdb_107891,COC12CN3C1C(C)C23,2.37395,1.75174,1.19997,1.7316,79.65,-0.2421,0.0786,0.3207,1100.5849,0.170163,-403.045275,-403.036789,-403.035845,-403.078323,32.397,-1861.460267852,-1873.9106739211,-1885.172577944,-1725.949699302 -gdb_107892,COC12CN3C1C(O)C23,2.39285,1.81859,1.22964,2.8372,71.89,-0.2512,0.0596,0.3108,1038.6639,0.147175,-438.970865,-438.962869,-438.961925,-439.003451,30.739,-1678.434090313,-1689.414242795,-1699.490154808,-1555.748550705 -gdb_107893,OCC12CC3C1C(O)C23,2.35342,1.8897,1.2261,2.6976,75.42,-0.2418,0.0569,0.2987,1035.3347,0.160257,-422.945406,-422.937733,-422.936789,-422.97733,30.971,-1811.0625100261,-1823.134528168,-1833.803436186,-1681.584185493 -gdb_107894,OCC12CN3C1C(O)C23,2.40414,1.66801,1.17079,2.1761,72.09,-0.2297,0.0599,0.2896,1069.1827,0.147048,-438.96784,-438.959581,-438.958637,-439.000737,31.485,-1676.5358755881,-1687.3509932031,-1697.426905216,-1554.045491279 -gdb_107895,OCC12OC3C1C(O)C23,2.31407,1.9768,1.24586,1.2606,67.27,-0.2321,0.041,0.2732,990.0323,0.135576,-458.85821,-458.850617,-458.849673,-458.89018,30.054,-1620.0130024131,-1630.357488278,-1639.840404286,-1503.678481394 -gdb_107896,CCC12CC3C1C2C3=O,3.4382,1.2007,1.11749,3.7096,79.46,-0.2336,0.0107,0.2444,1173.5203,0.159161,-385.868486,-385.860429,-385.859484,-385.901199,31.316,-1899.4703705091,-1911.3020527041,-1921.970333213,-1770.7431742491 -gdb_107897,CCC12CC3C1N2C3=O,3.29722,1.30184,1.18142,4.2469,75.5,-0.2458,0.0047,0.2505,1114.4523,0.147485,-401.916617,-401.908678,-401.907734,-401.949287,30.44,-1781.068834844,-1792.0853828481,-1802.161294861,-1658.6920296641 -gdb_107898,CCC12CC3N1C2C3=O,3.5862,1.20282,1.12108,3.3964,76.18,-0.2462,-0.0119,0.2343,1154.331,0.147626,-401.916261,-401.908306,-401.907362,-401.949006,30.351,-1780.8454416401,-1791.8519495,-1801.927861513,-1658.5156996351 -gdb_107899,CCC12CN3C1C2C3=O,3.52604,1.22157,1.14447,4.6262,75.56,-0.2412,0.0023,0.2435,1140.0899,0.147541,-401.904872,-401.896927,-401.895982,-401.937605,30.362,-1773.698741639,-1784.7115245891,-1794.786809093,-1651.3614695261 -gdb_107900,CCC12OC3C1C2C3=O,3.58279,1.23902,1.17086,3.7481,72.11,-0.2278,-0.0027,0.2251,1112.3344,0.134656,-421.779734,-421.771856,-421.770912,-421.812377,30.07,-1707.4444588921,-1717.610732201,-1727.093648209,-1591.7882751021 -gdb_107901,COC12CC3C1C2C3=O,3.59842,1.26017,1.1688,2.9039,72.79,-0.2374,0.0053,0.2427,1093.7394,0.135109,-421.781003,-421.773172,-421.772228,-421.813523,29.831,-1708.2407678131,-1718.436534045,-1727.919450053,-1592.507400416 -gdb_107902,COC12CN3C1C2C3=O,3.6727,1.28436,1.20694,4.0286,69.29,-0.2404,-0.0015,0.2389,1058.2576,0.123497,-437.817994,-437.81027,-437.809326,-437.850531,28.874,-1582.848781888,-1592.22251133,-1601.112431333,-1473.503456111 -gdb_107903,OCC12CC3C1C2C3=O,3.52434,1.19847,1.11583,2.7322,72.32,-0.2405,0.0036,0.2441,1122.275,0.135907,-421.788431,-421.780669,-421.779725,-421.82091,29.9,-1712.9019046651,-1723.140969018,-1732.623885026,-1597.1428093991 -gdb_107904,OCC12CC3C1N2C3=O,3.3142,1.33498,1.19016,3.7018,68.27,-0.2536,-0.0026,0.251,1055.3752,0.124391,-437.837261,-437.829694,-437.82875,-437.869696,28.826,-1594.9389977911,-1604.411246146,-1613.301166149,-1485.5296660961 -gdb_107905,OCC12CC3N1C2C3=O,3.86249,1.26856,1.11084,3.0276,69.08,-0.2528,-0.0187,0.234,1080.6735,0.124751,-437.837375,-437.829927,-437.828983,-437.869403,28.625,-1595.0105338171,-1604.557455743,-1613.447375746,-1485.345805959 -gdb_107906,OCC12CN3C1C2C3=O,3.62856,1.21486,1.14117,3.6158,68.46,-0.2476,-0.0051,0.2425,1090.6706,0.124255,-437.823974,-437.816337,-437.815393,-437.856416,28.96,-1586.6012857081,-1596.029608433,-1604.919528436,-1477.196346576 -gdb_107907,OCC12NC3C1C2C3=O,3.55352,1.24185,1.16071,4.1527,68.72,-0.2323,-0.0001,0.2321,1079.4824,0.124349,-437.817604,-437.80996,-437.809016,-437.850088,29.202,-1582.6040533781,-1592.0279835401,-1600.917903543,-1473.2254696241 -gdb_107908,OCC12OC3C1C2C3=O,3.64515,1.24352,1.16938,3.3525,64.93,-0.2346,-0.009,0.2256,1062.4511,0.111391,-457.698493,-457.690909,-457.689965,-457.731022,28.6,-1520.1317673741,-1528.704795332,-1537.00171933,-1417.518985658 -gdb_107909,CC1C2C3C1CC23CO,3.6301,1.11351,1.03412,1.5188,82.44,-0.2446,0.0695,0.3141,1258.7245,0.182709,-387.037515,-387.028916,-387.027971,-387.070656,33.559,-2005.194969356,-2018.4636471611,-2030.31791968,-1863.3653851761 -gdb_107910,CC1C2C3C1OC23CO,3.91368,1.13343,1.08885,2.0064,74.78,-0.233,0.0651,0.298,1194.6492,0.158539,-422.954532,-422.946198,-422.945254,-422.987535,32.095,-1816.78915716,-1828.446391853,-1839.115299871,-1687.987914838 -gdb_107911,CC1C2C3N1CC23CO,4.66915,1.07714,0.9999,2.9175,79.45,-0.2198,0.0701,0.2898,1249.6008,0.170826,-403.066689,-403.058186,-403.057242,-403.099674,32.812,-1874.897745578,-1887.337483994,-1898.599388017,-1739.347643961 -gdb_107912,CC1C2CC3(CO)C2N13,3.57313,1.16133,1.13408,1.9979,78.47,-0.2376,0.0749,0.3125,1183.3674,0.171067,-403.079864,-403.071419,-403.070475,-403.112854,32.738,-1883.1651766531,-1895.6413105911,-1906.903214614,-1747.6182125811 -gdb_107913,CC1C2N3C1CC23CO,4.45429,1.10658,1.03085,2.1634,78.47,-0.2451,0.0818,0.3269,1227.4121,0.171693,-403.091939,-403.083652,-403.082708,-403.124688,32.276,-1890.7423478281,-1903.317628188,-1914.579532211,-1755.044154087 -gdb_107914,CCC12CC3C(C)C1N23,3.80391,1.11676,1.09781,1.6512,85.47,-0.2354,0.0848,0.3201,1261.0417,0.194753,-367.169332,-367.16059,-367.159646,-367.20264,33.953,-2075.6403847141,-2089.7078814761,-2102.155777509,-1927.178030404 -gdb_107915,CCC12CC3C(O)C1N23,3.87862,1.13428,1.11482,1.3694,78.5,-0.242,0.0641,0.3061,1199.8091,0.171236,-403.096375,-403.087907,-403.086963,-403.129439,32.706,-1893.5259777521,-1905.9876789831,-1917.249583006,-1758.0254493461 -gdb_107916,CCC12CC3C1C2C3C,3.58839,1.11108,1.04154,0.2632,89.71,-0.2381,0.0915,0.3295,1309.2162,0.205998,-351.117533,-351.108711,-351.107767,-351.150759,34.881,-2191.740217367,-2206.6466936621,-2219.6875857,-2036.8490333521 -gdb_107917,CCC12CC3C1C2C3O,3.65068,1.11374,1.04612,1.8934,82.02,-0.2411,0.0787,0.3197,1252.8062,0.182638,-387.041751,-387.033245,-387.032301,-387.074694,33.608,-2007.85309748,-2021.1801336221,-2033.03503365,-1865.8992665181 -gdb_107918,CCC12CC3C1C2N3C,2.88048,1.32044,1.17851,0.9049,85.91,-0.2004,0.0869,0.2874,1191.1695,0.194085,-367.147224,-367.138501,-367.137557,-367.180446,34.129,-2061.7674157421,-2075.8468351751,-2088.294731208,-1913.2510956581 -gdb_107919,CCC12CC3C1N2C3C,3.45429,1.18732,1.09043,1.4413,86.05,-0.2303,0.0856,0.3159,1251.5136,0.194347,-367.160884,-367.152187,-367.151242,-367.194017,34.051,-2070.3391886821,-2084.4349233491,-2096.882191873,-1921.7670202971 -gdb_107920,CCC12CN3C1C2C3C,3.77112,1.1138,1.04859,1.7473,85.99,-0.2183,0.0821,0.3005,1284.82,0.194351,-367.147288,-367.138582,-367.137638,-367.180468,34.064,-2061.807576318,-2075.897663404,-2088.345559437,-1913.2649008561 -gdb_107921,CCC12OC3C1C2C3C,3.84122,1.13031,1.09008,1.5593,82.15,-0.2229,0.0839,0.3068,1247.3929,0.181722,-387.034682,-387.026044,-387.0251,-387.067808,33.578,-2003.417236359,-2016.661441313,-2028.516341341,-1861.578239544 -gdb_107922,CCC12OC3C1C2C3O,3.89463,1.14142,1.09755,0.3652,74.78,-0.2248,0.0717,0.2965,1189.3897,0.158254,-422.956418,-422.948063,-422.947119,-422.98931,32.305,-1817.9726391341,-1829.616696138,-1840.285604156,-1689.101743313 -gdb_107923,CN1C2C3C1CC23CO,3.35266,1.24213,1.17125,2.1575,79.35,-0.199,0.0683,0.2673,1152.4191,0.170702,-403.066531,-403.058045,-403.057101,-403.099492,32.813,-1874.798599156,-1887.2490052251,-1898.510909248,-1739.233437323 -gdb_107924,COC12CC3C1C2C3C,3.74066,1.1704,1.08315,0.9196,82.66,-0.2343,0.0961,0.3304,1226.4321,0.18203,-387.029846,-387.021276,-387.020332,-387.062826,33.357,-2000.3826028351,-2013.669478401,-2025.524378429,-1858.451989706 -gdb_107925,COC12CC3C1C2C3O,3.80704,1.17299,1.0881,1.0757,75.09,-0.2384,0.0803,0.3187,1170.8474,0.158613,-422.954231,-422.94597,-422.945025,-422.986934,32.104,-1816.6002769511,-1828.3033198011,-1838.97160031,-1687.6107819291 -gdb_107926,COC12CC3C1C2N3C,3.021,1.37433,1.23671,1.239,78.72,-0.1964,0.0901,0.2865,1114.5673,0.170126,-403.058782,-403.050299,-403.049355,-403.091827,32.598,-1869.9360319151,-1882.3883205111,-1893.650224534,-1734.4235808381 -gdb_107927,COC12CN3C1C2C3C,3.91902,1.17582,1.09154,1.9996,79.15,-0.2167,0.0817,0.2984,1201.632,0.170325,-403.058989,-403.050523,-403.049579,-403.091945,32.549,-1870.065926278,-1882.5288825271,-1893.79078655,-1734.4976269001 -gdb_107928,OCC12CC3C(O)C1N23,4.01567,1.1467,1.12658,2.5927,71.13,-0.2511,0.0578,0.3089,1134.2243,0.148273,-439.018723,-439.010683,-439.009739,-439.05132,31.05,-1708.4654160351,-1719.417958121,-1729.4938701341,-1585.786779026 -gdb_107929,OCC12CC3C1C2C3O,3.72154,1.11464,1.04135,1.6007,74.83,-0.2477,0.0713,0.319,1199.9657,0.159395,-422.962392,-422.954177,-422.953233,-422.995105,32.212,-1821.7213779001,-1833.4532861641,-1844.122194182,-1692.7381579681 -gdb_107930,OCC12OC3C1C2C3O,3.97604,1.14354,1.09546,1.859,67.48,-0.2338,0.0617,0.2955,1137.4314,0.135051,-458.876073,-458.868017,-458.867072,-458.908834,30.835,-1631.2221956801,-1641.276144878,-1650.758433377,-1515.38403428 -gdb_107931,CC12CC3(CO)CC1C23,3.73788,1.16215,1.06032,1.4696,82.99,-0.2369,0.0693,0.3061,1224.8257,0.182187,-387.04077,-387.032042,-387.031098,-387.073849,34.102,-2007.2375111511,-2020.4252402951,-2032.280140323,-1865.3690214131 -gdb_107932,CC12CC3(CO)CC1N23,2.93698,1.4241,1.177,2.1793,78.66,-0.2455,0.0764,0.3219,1123.6609,0.171309,-403.099419,-403.091075,-403.090131,-403.132044,32.777,-1895.4361151481,-1907.9756274951,-1919.237531518,-1759.6601102911 -gdb_107933,CC12CC3(CO)CN1C23,3.88827,1.1638,1.0679,2.5731,79.14,-0.228,0.0614,0.2895,1201.8992,0.17052,-403.080827,-403.0722,-403.071256,-403.113901,33.239,-1883.7694678201,-1896.1313951201,-1907.393299143,-1748.2752145041 -gdb_107934,CC12CC3(CO)OC1C23,4.08581,1.17369,1.09368,2.3799,75,-0.2298,0.0643,0.2941,1170.7976,0.158215,-422.959579,-422.951196,-422.950252,-422.992406,32.548,-1819.9561950831,-1831.582681835,-1842.251589853,-1691.0445111771 -gdb_107935,CC12OC3(CO)CC1C23,3.46803,1.29537,1.13851,2.3954,75.11,-0.2307,0.0675,0.2982,1135.3591,0.158264,-422.96388,-422.955533,-422.954589,-422.996659,32.53,-1822.6551112921,-1834.3041883681,-1844.973096386,-1693.7133069541 -gdb_107936,CCC12CC3(C)C(O1)C23,3.95726,1.16893,1.08598,1.6193,82.42,-0.2213,0.0783,0.2996,1229.5528,0.18127,-387.039091,-387.030337,-387.029393,-387.07219,34.139,-2006.18392354,-2019.3553374501,-2031.210237478,-1864.3279839821 -gdb_107937,CCC12CC3(O)C(O1)C23,4.01576,1.17841,1.09446,0.5329,74.6,-0.2166,0.0729,0.2895,1170.788,0.157739,-422.959795,-422.951406,-422.950462,-422.992535,32.914,-1820.0917370271,-1831.7144587251,-1842.3833667431,-1691.125459838 -gdb_107938,CCC12CC3C1C3(C)C2,3.65657,1.15382,1.05358,0.2746,89.83,-0.2362,0.0838,0.3201,1282.6668,0.205649,-351.121349,-351.112424,-351.11148,-351.154501,35.395,-2194.1347917111,-2208.9766345791,-2222.017526617,-2039.19717203 -gdb_107939,CCC12CC3C1C3(C)O2,3.44989,1.27164,1.12661,1.4058,82.48,-0.2221,0.0813,0.3034,1196.7664,0.181284,-387.043369,-387.034631,-387.033687,-387.076476,34.142,-2008.868407042,-2022.0498610961,-2033.904761124,-1867.0174875561 -gdb_107940,CCC12CC3C1C3(O)C2,3.71071,1.16299,1.06224,1.1195,82.09,-0.2379,0.0823,0.3202,1223.9107,0.182092,-387.042924,-387.034338,-387.033394,-387.075721,34.215,-2008.5891655371,-2021.8660009591,-2033.720900987,-1866.5437182611 -gdb_107941,CCC12CC3N1C3(C)C2,3.70719,1.18858,1.07788,1.5658,85.97,-0.2346,0.0769,0.3115,1245.2931,0.194199,-367.176346,-367.167523,-367.166579,-367.209492,34.484,-2080.0417328401,-2094.0584013731,-2106.506297406,-1931.4777220721 -gdb_107942,CCC12CN3C1C3(C)C2,3.80482,1.15415,1.06042,1.7864,85.93,-0.2273,0.0746,0.3019,1260.4159,0.193913,-367.161752,-367.152896,-367.151952,-367.195007,34.558,-2070.883866494,-2084.8798272301,-2097.327723263,-1922.388254207 -gdb_107943,COC12CC3C1C3(C)C2,3.76967,1.21937,1.10399,0.8597,82.89,-0.2297,0.0886,0.3183,1200.4594,0.181726,-387.037105,-387.028444,-387.027499,-387.070047,33.831,-2004.937690666,-2018.167462913,-2030.021735432,-1862.983232195 -gdb_107944,COC12CC3C1C3(O)C2,3.82088,1.23057,1.11369,2.1084,75.22,-0.2371,0.0793,0.3164,1142.547,0.158112,-422.958157,-422.949833,-422.948889,-422.990751,32.67,-1819.0638772851,-1830.7273870681,-1841.396295086,-1690.005983782 -gdb_107945,COC12CN3C1C3(C)C2,3.9214,1.21987,1.11103,1.8451,79.16,-0.2223,0.0768,0.2991,1178.4838,0.170019,-403.076756,-403.068184,-403.06724,-403.10971,32.984,-1881.214878681,-1893.611318976,-1904.873222999,-1745.645324285 -gdb_107946,OCC12CC3(O)C(O1)C23,4.1449,1.18335,1.10177,1.5894,67.3,-0.2242,0.0609,0.2851,1112.4392,0.134648,-458.880173,-458.872149,-458.871204,-458.912645,31.336,-1633.7949825801,-1643.8690120661,-1653.351300565,-1517.7754710791 -gdb_107947,OCC12CC3C1C3(O)C2,3.79251,1.17214,1.06956,0.9727,75.28,-0.2388,0.068,0.3067,1165.9052,0.158613,-422.962474,-422.95408,-422.953135,-422.995211,32.929,-1821.7728336381,-1833.392417791,-1844.0606983,-1692.804673922 -gdb_107948,CCC12CC3C1C=CC23,2.80341,1.55326,1.31447,0.2751,86.49,-0.2162,0.0092,0.2254,1081.0267,0.183728,-349.908974,-349.90121,-349.900266,-349.941075,31.654,-2061.21018775,-2075.0034630791,-2086.858363107,-1918.9840178821 -gdb_107949,CCC12CN3C1C=CC23,2.9117,1.53101,1.31153,1.9759,82.33,-0.2109,-0.0046,0.2063,1067.0225,0.172099,-365.937176,-365.929493,-365.928549,-365.96931,30.897,-1930.303025224,-1943.257948529,-1954.519852552,-1794.4749371201 -gdb_107950,CCC12OC3C1C=CC23,3.03094,1.51669,1.32891,1.6219,78.88,-0.2261,-0.0035,0.2226,1045.8158,0.159086,-385.823128,-385.815458,-385.814514,-385.855216,30.694,-1871.007817287,-1883.082345465,-1893.751253483,-1741.888427902 -gdb_107951,COC12CC3C1C=CC23,2.92087,1.6386,1.38169,1.1423,79.76,-0.216,0.0097,0.2257,1011.202,0.159879,-385.827121,-385.819584,-385.81864,-385.859168,30.06,-1873.513460724,-1885.671447599,-1896.340355617,-1744.36834347 -gdb_107952,COC12CN3C1C=CC23,3.03094,1.61724,1.37881,1.7429,76.03,-0.2228,-0.0054,0.2175,996.7592,0.148311,-401.857846,-401.8504,-401.849455,-401.889895,29.246,-1744.189503405,-1755.515413346,-1765.59069785,-1621.4230151361 -gdb_107953,OCC12CC3C1C=CC23,2.85004,1.57695,1.33104,1.3441,79.61,-0.2176,0.0077,0.2253,1025.6514,0.160273,-385.827784,-385.820221,-385.819277,-385.859762,30.372,-1873.9294991911,-1886.0711708321,-1896.74007885,-1744.741083816 -gdb_107954,OCC12CN3C1C=CC23,2.95834,1.5555,1.32877,2.946,75.48,-0.212,-0.0061,0.2059,1010.8965,0.148659,-401.855582,-401.848108,-401.847164,-401.88758,29.608,-1742.7688230291,-1754.077162718,-1764.153074731,-1619.970331801 -gdb_107955,OCC12OC3C1C=CC23,3.14806,1.51961,1.33929,1.9593,71.59,-0.2329,-0.0099,0.223,991.796,0.136035,-421.743192,-421.735916,-421.734972,-421.774919,29.087,-1684.5140250141,-1695.058058741,-1704.5409747491,-1568.28304298 -gdb_107956,CC12CC3C1CC23CO,2.61099,1.36524,1.31738,1.4909,83.49,-0.2615,0.074,0.3355,1123.8442,0.181869,-387.01721,-387.00848,-387.007536,-387.050353,33.932,-1992.453399111,-2005.6398732371,-2017.494773265,-1850.625069949 -gdb_107957,CC12CC3C1OC23CO,2.74741,1.38664,1.32444,2.1919,75.35,-0.2372,0.0696,0.3067,1081.5246,0.157887,-422.936929,-422.9285,-422.927556,-422.969826,32.524,-1805.7431162331,-1817.340737571,-1828.009645589,-1676.8753579571 -gdb_107958,CC12CC3N1CC23CO,2.72952,1.35111,1.30938,2.9851,79.55,-0.2229,0.0675,0.2903,1108.1648,0.170048,-403.050549,-403.041875,-403.04093,-403.083712,33.306,-1864.769750318,-1877.1021846951,-1888.363461209,-1729.331345303 -gdb_107959,CC12CN3C1CC23CO,2.73354,1.38678,1.35009,2.6958,79.25,-0.2367,0.078,0.3146,1087.8365,0.170622,-403.053798,-403.045387,-403.044442,-403.08657,32.876,-1866.808527059,-1879.3059963031,-1890.567272817,-1731.124766025 -gdb_107960,CC12NC3C1NC23CO,2.73257,1.35493,1.30425,0.8255,75.53,-0.2224,0.0535,0.2759,1090.8526,0.159229,-419.089943,-419.081456,-419.080512,-419.123044,32.501,-1740.88566852,-1752.446266827,-1763.115174845,-1611.785731914 -gdb_107961,CC12NC3C1OC23CO,2.8293,1.36494,1.31149,1.3217,71.7,-0.2357,0.0533,0.289,1069.5506,0.146378,-438.970216,-438.961893,-438.960949,-439.003076,31.834,-1678.026836972,-1688.801794011,-1698.877706024,-1555.51323483 -gdb_107962,CC12OC3C1CC23CO,2.70323,1.37947,1.30714,1.9312,75.65,-0.2265,0.069,0.2955,1088.9801,0.157457,-422.934713,-422.926092,-422.925147,-422.967865,32.825,-1804.3525562891,-1815.8296958991,-1826.497976408,-1675.644812808 -gdb_107963,CC12OC3C1NC23CO,2.77953,1.35933,1.30135,1.5761,71.72,-0.2333,0.0494,0.2827,1075.5306,0.14613,-438.969238,-438.960779,-438.959835,-439.00236,32.073,-1677.4131331701,-1688.102748985,-1698.178660998,-1555.063938386 -gdb_107964,CC12OC3C1OC23CO,2.87941,1.3614,1.30852,1.6623,68.05,-0.2421,0.0482,0.2903,1056.2069,0.133157,-458.848409,-458.840089,-458.839145,-458.881349,31.435,-1613.8627867041,-1623.7510735261,-1633.233989534,-1498.1369494151 -gdb_107965,CCC12CC3C1CC23C,2.57052,1.35197,1.30367,0.2908,90.34,-0.2681,0.0928,0.3609,1180.0421,0.20529,-351.098324,-351.08938,-351.088436,-351.13159,35.241,-2179.686396986,-2194.5163171831,-2207.557209221,-2024.8203133311 -gdb_107966,CCC12CC3C1CC23O,2.62016,1.37062,1.32391,1.0884,82.84,-0.2512,0.0798,0.331,1128.5326,0.181824,-387.025441,-387.016784,-387.015839,-387.058512,34.035,-1997.6184256901,-2010.8507079731,-2022.704980492,-1855.7449158801 -gdb_107967,CCC12CC3C1OC23C,2.66065,1.36417,1.2934,1.7371,82.55,-0.2246,0.0847,0.3092,1145.9464,0.180913,-387.016038,-387.007208,-387.006264,-387.049325,34.11,-1991.717958563,-2004.8416817891,-2016.696581817,-1849.9799906971 -gdb_107968,CCC12CC3N1CC23C,2.65884,1.37277,1.32266,1.8392,86.57,-0.2233,0.0909,0.3142,1150.7641,0.193565,-367.132463,-367.123609,-367.122664,-367.165666,34.579,-2052.504755393,-2066.5019711471,-2078.949239671,-1903.9765126381 -gdb_107969,CCC12CC3N1CC23O,2.69985,1.39282,1.34348,1.4429,79.37,-0.24,0.0743,0.3142,1098.7666,0.170202,-403.06197,-403.053424,-403.052479,-403.094899,33.283,-1871.936530607,-1884.3492861361,-1895.61056265,-1736.3512884861 -gdb_107970,CCC12CN3C1CC23C,2.68698,1.3379,1.2962,1.9432,86.39,-0.2216,0.086,0.3076,1164.7626,0.193515,-367.132038,-367.123151,-367.122206,-367.165345,34.596,-2052.238064068,-2066.2145720251,-2078.661840549,-1903.7750822491 -gdb_107971,CCC12NC3C1NC23C,2.68453,1.36565,1.31095,1.5317,83,-0.2182,0.0762,0.2944,1138.2084,0.182473,-383.171136,-383.16239,-383.161446,-383.204322,33.857,-1928.168239606,-1941.3440460791,-1953.198946107,-1786.006703165 -gdb_107972,CCC12NC3C1OC23C,2.73807,1.35958,1.29756,1.6974,78.99,-0.2308,0.0675,0.2983,1126.9967,0.169424,-403.050264,-403.041535,-403.040591,-403.083514,33.411,-1864.5909102531,-1876.8888316351,-1888.150735658,-1729.207098521 -gdb_107973,CCC12OC3C1CC23C,2.6831,1.37926,1.317,1.6437,82.69,-0.2255,0.0885,0.314,1136.5224,0.180957,-387.01675,-387.007939,-387.006995,-387.050022,34.088,-1992.1647449711,-2005.300390868,-2017.155290896,-1850.41736447 -gdb_107974,CCC12OC3C1CC23O,2.73689,1.39116,1.33094,2.4083,75.3,-0.2255,0.0716,0.2971,1088.8053,0.15737,-422.940694,-422.932144,-422.9312,-422.973738,32.918,-1808.1056876181,-1819.627380367,-1830.296288385,-1679.3301731651 -gdb_107975,CCC12OC3C1NC23C,2.74167,1.37224,1.31748,1.038,79.18,-0.2309,0.0674,0.2983,1119.8288,0.169401,-403.050945,-403.042218,-403.041273,-403.084181,33.435,-1865.0182438821,-1877.317420282,-1888.578696796,-1729.625647024 -gdb_107976,CCC12OC3C1OC23C,2.80531,1.35989,1.30323,0.6539,75.32,-0.2376,0.0628,0.3004,1109.9355,0.156264,-422.929232,-422.920528,-422.919583,-422.962558,32.982,-1800.9131794601,-1812.338235823,-1823.006516332,-1672.314622545 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-gdb_107985,CCC12CC3C1CCC23,2.66624,1.48914,1.27514,0.2273,89.06,-0.2743,0.0869,0.3612,1140.93,0.207977,-351.134967,-351.126833,-351.125888,-351.167571,32.823,-2202.6802092731,-2218.0184117601,-2231.058676289,-2047.3987146601 -gdb_107986,CCC12CC3C1COC23,2.76395,1.51651,1.28883,1.4944,81.76,-0.2315,0.0917,0.3232,1094.797,0.183973,-387.055419,-387.047543,-387.046598,-387.087877,31.316,-2016.429890492,-2030.1522573041,-2042.006529823,-1874.1717176651 -gdb_107987,CCC12CN3C1CCC23,2.77305,1.46502,1.27141,1.8899,85.16,-0.2197,0.0815,0.3013,1127.4631,0.196353,-367.164629,-367.156574,-367.15563,-367.197243,32.103,-2072.689209887,-2087.187805332,-2099.635701365,-1923.7913643311 -gdb_107988,CCC12OC3C1CCC23,2.86087,1.457,1.28849,1.9133,81.4,-0.222,0.0801,0.3021,1106.2942,0.183509,-387.048825,-387.040815,-387.039871,-387.081378,31.796,-2012.2920961461,-2025.930376752,-2037.78527678,-1870.093536674 -gdb_107989,CCC12OC3C1COC23,2.97611,1.47699,1.30029,1.3454,74.36,-0.2324,0.0769,0.3093,1061.47,0.159387,-422.966519,-422.958779,-422.957835,-422.998885,30.277,-1824.3111075431,-1836.341082582,-1847.0099906,-1695.110141988 -gdb_107990,COC12CC3C1CCC23,2.7196,1.59994,1.35129,0.9918,82.16,-0.2441,0.0959,0.3401,1063.6816,0.184236,-387.053701,-387.045812,-387.044867,-387.086119,31.206,-2015.35183003,-2029.066039225,-2040.920311744,-1873.068556843 -gdb_107991,COC12CC3C1COC23,2.79312,1.6389,1.37067,1.4967,74.92,-0.2252,0.0962,0.3214,1016.7843,0.160158,-422.972406,-422.964779,-422.963835,-423.004722,29.713,-1828.005253026,-1840.1061365821,-1850.7750446,-1698.7729120211 -gdb_107992,COC12CN3C1CCC23,2.82531,1.5729,1.34693,1.5684,78.6,-0.2381,0.0866,0.3246,1050.1717,0.172607,-403.085821,-403.078008,-403.077064,-403.118254,30.463,-1886.903247766,-1899.775967392,-1911.037871415,-1751.006761181 -gdb_107993,OCC12CC3C1CCC23,2.70967,1.50936,1.29043,1.3957,82.3,-0.2626,0.0736,0.3362,1085.1534,0.184528,-387.054133,-387.046211,-387.045267,-387.086608,31.522,-2015.622913918,-2029.3164153161,-2041.171315344,-1873.375408744 -gdb_107994,OCC12CC3C1COC23,2.46101,1.9328,1.40759,2.0216,74.27,-0.2414,0.0826,0.324,972.2207,0.161357,-422.97712,-422.969816,-422.968872,-423.008693,29.54,-1830.9633304521,-1843.2668994151,-1853.935807433,-1701.2647502601 -gdb_107995,OCC12CN3C1CCC23,2.81569,1.48617,1.28732,2.8865,78.42,-0.2206,0.0675,0.2882,1070.8562,0.172902,-403.0834,-403.075566,-403.074622,-403.115875,30.801,-1885.384048477,-1898.243590414,-1909.505494437,-1749.51391727 -gdb_107996,OCC12NC3C1COC23,2.90277,1.5251,1.31626,1.5114,71.29,-0.2318,0.0648,0.2966,1018.6615,0.149032,-439.007905,-439.000331,-438.999387,-439.040127,29.365,-1701.677023673,-1712.9219849531,-1722.997896966,-1578.763070789 -gdb_107997,OCC12OC3C1CCC23,2.96853,1.45863,1.29782,2.3016,74.16,-0.2339,0.0698,0.3036,1051.8424,0.160489,-422.969601,-422.961993,-422.961049,-423.001764,30.181,-1826.2450902811,-1838.357896508,-1849.026804526,-1696.916740399 -gdb_107998,OCC12OC3C1COC23,3.08034,1.47944,1.30879,2.2687,67.15,-0.2439,0.0596,0.3035,1007.661,0.136284,-458.886429,-458.879071,-458.878126,-458.918415,28.713,-1637.7206788841,-1648.2126293641,-1657.694917863,-1521.396198009 -gdb_107999,CCC12CC3C1C1C2N31,3.50417,1.46462,1.3443,1.9585,80.83,-0.2224,0.0731,0.2954,1043.2926,0.172156,-365.930356,-365.922968,-365.922023,-365.962123,30.017,-1926.0234138441,-1939.1634523041,-1950.424728818,-1789.9650299371 -gdb_108000,CCC12CC3C4C(C13)N24,3.41793,1.52902,1.3903,1.5789,81.09,-0.2234,0.0795,0.3029,1022.8191,0.172148,-365.933411,-365.926044,-365.9251,-365.96509,30.049,-1927.940453839,-1941.0936699881,-1952.355574011,-1791.82684914 -gdb_108001,CCC12CC3C4C(C14)C23,3.5133,1.46069,1.31378,0.1558,84.71,-0.2344,0.0902,0.3246,1066.8736,0.183751,-349.888112,-349.880633,-349.879689,-349.919854,30.952,-2048.119094992,-2062.0912103861,-2073.946110414,-1905.667649393 -gdb_108002,CCC12CC3C4C(C14)N23,3.59212,1.51806,1.36607,1.6445,80.97,-0.2191,0.0857,0.3047,1025.2061,0.17225,-365.930213,-365.922878,-365.921934,-365.961815,30.048,-1925.933680057,-1939.1069764941,-1950.368880517,-1789.7717571651 -gdb_108003,CCC12CC3C4C1N4C23,3.58501,1.46881,1.31631,1.9137,80.35,-0.2253,0.0741,0.2994,1047.2852,0.172332,-365.93307,-365.925699,-365.924754,-365.964821,29.941,-1927.72647327,-1940.8771793831,-1952.138455897,-1791.658049219 -gdb_108004,CCC12CN3C4C(C14)C23,3.62229,1.47022,1.32528,1.7886,80.59,-0.2139,0.0794,0.2933,1043.7374,0.172192,-365.920665,-365.913305,-365.912361,-365.95237,30.039,-1919.942224125,-1933.099832837,-1944.36173686,-1783.84493466 -gdb_108005,CCC12OC3C4C(C14)C23,3.73021,1.49423,1.36273,1.5389,77.01,-0.2414,0.0884,0.3298,1014.3795,0.159662,-385.814986,-385.80773,-385.806786,-385.846633,29.52,-1865.898639009,-1878.232955913,-1888.901863931,-1736.502518155 -gdb_108006,CCC12OC3C4C1N4C23,3.80734,1.50175,1.36327,0.5939,72.92,-0.2441,0.0627,0.3068,995.5894,0.148076,-401.857638,-401.850488,-401.849544,-401.889283,28.544,-1744.0589815331,-1755.570634138,-1765.646546151,-1621.038979628 -gdb_108007,COC12CC3C1C1C2N31,3.6184,1.56585,1.41922,1.3394,73.93,-0.2243,0.0729,0.2972,967.6917,0.148257,-401.843813,-401.836686,-401.835742,-401.87536,28.455,-1735.3836696081,-1746.9097549201,-1756.985666933,-1612.3021718211 -gdb_108008,COC12CC3C4C(C14)C23,3.60265,1.55938,1.3908,0.9913,77.8,-0.2256,0.092,0.3176,991.1022,0.159893,-385.803653,-385.796438,-385.795494,-385.835223,29.354,-1858.787079512,-1871.147124285,-1881.816032303,-1729.342640465 -gdb_108009,COC12CC3C4C1N4C23,3.68251,1.56713,1.39172,2.5146,73.52,-0.2241,0.0714,0.2956,972.4387,0.1484,-401.847414,-401.840307,-401.839363,-401.878972,28.364,-1737.6433295171,-1749.181965009,-1759.257877022,-1614.5687343291 -gdb_108010,COC12CN3C4C(C14)C23,3.7154,1.56932,1.40329,0.9884,73.83,-0.2166,0.076,0.2926,968.282,0.148329,-401.835714,-401.828619,-401.827675,-401.867232,28.431,-1730.301474217,-1741.8476398171,-1751.92355183,-1607.201778669 -gdb_108011,OCC12CC3C1C1C2N31,3.55606,1.49211,1.36532,3.0918,74.03,-0.2245,0.063,0.2875,985.3735,0.148679,-401.850032,-401.842843,-401.841899,-401.881695,28.717,-1739.2861480791,-1750.7733278331,-1760.849239846,-1616.277441336 -gdb_108012,OCC12CC3C4C(C13)N24,3.42755,1.57987,1.42625,2.7377,73.78,-0.2356,0.0702,0.3059,958.0243,0.149315,-401.855707,-401.848814,-401.84787,-401.886955,28.246,-1742.8472616541,-1754.5201840721,-1764.596096085,-1619.578138676 -gdb_108013,OCC12CC3C4C(C14)C23,3.58624,1.49066,1.33892,1.3659,77.9,-0.2352,0.0756,0.3109,1005.8308,0.16035,-385.809104,-385.801846,-385.800902,-385.84067,29.628,-1862.207631071,-1874.5406929571,-1885.209600975,-1732.760681988 -gdb_108014,OCC12CC3C4C(C14)N23,3.60265,1.57489,1.42764,2.7243,73.62,-0.2329,0.0749,0.3078,952.16,0.149471,-401.85397,-401.847145,-401.8462,-401.885062,28.172,-1741.7572785211,-1753.4728715511,-1763.548156055,-1618.390264139 -gdb_108015,OCC12CC3C4C1N4C23,3.66528,1.49939,1.34095,2.0917,73.55,-0.2257,0.0668,0.2925,986.2364,0.148935,-401.853838,-401.8467,-401.845756,-401.885381,28.612,-1741.6744473331,-1753.1936300461,-1763.269542059,-1618.59043951 -gdb_108016,OCC12CN3C4C(C14)C23,3.70043,1.50042,1.34989,2.9826,73.89,-0.2144,0.0691,0.2835,983.0845,0.14876,-401.841402,-401.834268,-401.833324,-401.872921,28.725,-1733.870745409,-1745.3924381581,-1755.468350171,-1610.7716773701 -gdb_108017,OCC12NC3C4C1N4C23,3.79704,1.51791,1.36926,1.9487,69.83,-0.2192,0.0592,0.2784,957.5287,0.137578,-417.891693,-417.88472,-417.883776,-417.923067,27.852,-1616.824629184,-1627.558170629,-1637.041086637,-1500.011946307 -gdb_108018,OCC12OC3C4C(C14)C23,3.8263,1.52233,1.38319,2.2409,69.73,-0.2541,0.0774,0.3315,954.0146,0.136736,-421.73714,-421.730343,-421.729399,-421.768286,27.82,-1680.7163405461,-1691.560951084,-1701.043867092,-1564.120775783 -gdb_108019,OCC12OC3C4C1N4C23,3.90548,1.52805,1.38246,1.4357,65.73,-0.2522,0.0528,0.305,936.1567,0.12511,-437.778842,-437.77214,-437.771196,-437.809982,26.878,-1558.2805495201,-1568.29559316,-1577.185513163,-1448.05859367 -gdb_108020,CCC12CC3C4C1C2N34,3.86474,1.38483,1.2687,1.9343,80.36,-0.2193,0.0757,0.295,1071.6801,0.172604,-365.960926,-365.953503,-365.952559,-365.992761,30.122,-1945.206363974,-1958.3244396191,-1969.586343642,-1809.190650679 -gdb_108021,CCC12CC3C4C3C1C24,3.77904,1.36964,1.25906,0.0668,84.2,-0.2152,0.0892,0.3045,1096.3299,0.184164,-349.91834,-349.910811,-349.909867,-349.950191,31.111,-2067.087437044,-2081.0281769881,-2092.883077016,-1924.7043899261 -gdb_108022,CCC12CC3C4C3N1C24,3.88613,1.39009,1.27419,1.6518,80.47,-0.2193,0.0763,0.2956,1071.4132,0.172603,-365.963256,-365.955853,-365.954909,-365.995061,30.162,-1946.6684599441,-1959.7990857691,-1971.060989792,-1810.6339213791 -gdb_108023,CCC12CN3C4C3C1C24,3.87029,1.37961,1.27401,1.7273,80.24,-0.2221,0.0745,0.2966,1070.8828,0.172532,-365.959027,-365.9516,-365.950655,-365.990903,30.172,-1944.014724383,-1957.130289992,-1968.391566506,-1808.0247389571 -gdb_108024,CCC12OC3C4C3C1C24,3.9021,1.44249,1.32739,1.082,76.66,-0.2295,0.0872,0.3167,1031.7597,0.160099,-385.839319,-385.832068,-385.831124,-385.870997,29.539,-1881.167815506,-1893.505269955,-1904.174177973,-1751.791147431 -gdb_108025,COC12CC3C4C1C2N34,4.00231,1.47046,1.34437,1.3253,73.37,-0.223,0.0731,0.2961,992.9906,0.14861,-401.870118,-401.862977,-401.862033,-401.90163,28.588,-1751.8902938531,-1763.4075940391,-1773.483506052,-1628.786833251 -gdb_108026,COC12CC3C4C3C1C24,3.9128,1.4555,1.33285,1.1069,77.22,-0.2165,0.085,0.3015,1017.0151,0.160194,-385.82886,-385.821604,-385.82066,-385.860412,29.568,-1874.6046988751,-1886.9390157791,-1897.607923797,-1745.1489646661 -gdb_108027,COC12CN3C4C3C1C24,4.01343,1.46407,1.34822,1.4705,73.38,-0.2293,0.0702,0.2996,992.6173,0.148519,-401.867979,-401.86082,-401.859876,-401.899548,28.649,-1750.548052102,-1762.054057126,-1772.129969139,-1627.480359513 -gdb_108028,OCC12CC3C4C1C2N34,3.9539,1.40476,1.28588,3.0242,73.67,-0.222,0.0637,0.2857,1013.5703,0.149131,-401.881001,-401.873799,-401.872854,-401.91266,28.811,-1758.7194743001,-1770.1984964371,-1780.273780941,-1635.708257521 -gdb_108029,OCC12CC3C4C3C1C24,3.86662,1.38775,1.27345,1.2776,77.44,-0.2173,0.0726,0.2898,1038.9488,0.160742,-385.838594,-385.831284,-385.83034,-385.870282,29.786,-1880.7128714811,-1893.013302899,-1903.682210917,-1751.342478496 -gdb_108030,OCC12CC3C4C3N1C24,3.96589,1.39723,1.27854,2.1278,73.15,-0.2267,0.0688,0.2955,1017.3789,0.149349,-401.883751,-401.876638,-401.875693,-401.915297,28.775,-1760.4451240501,-1771.9799944881,-1782.055278992,-1637.3629987541 -gdb_108031,OCC12CN3C4C3C1C24,3.96266,1.39903,1.28887,2.6953,73.52,-0.2235,0.0635,0.287,1013.4113,0.149101,-401.878995,-401.871794,-401.87085,-401.910679,28.843,-1757.460691246,-1768.940340892,-1779.016252905,-1634.465162192 -gdb_108032,OCC12OC3C4C3C1C24,3.98222,1.45477,1.33533,1.9989,69.31,-0.236,0.079,0.315,977.6201,0.136988,-421.760258,-421.753342,-421.752397,-421.791693,28.008,-1695.2230936081,-1705.993030575,-1715.475319074,-1578.808878946 -gdb_108033,CCC12CC3C=CC1C23,3.41805,1.31529,1.2276,0.5225,86.51,-0.2142,0.02,0.2342,1134.5583,0.18412,-349.934059,-349.926253,-349.925309,-349.966255,31.755,-2076.951251015,-2090.718170966,-2102.573070994,-1934.784694502 -gdb_108034,CCC12CC3C=CC1N23,4.06067,1.32068,1.17305,1.6553,82.65,-0.2081,0.0054,0.2135,1119.0071,0.172594,-365.979872,-365.972163,-365.971219,-366.012043,30.903,-1957.0951494881,-1970.0337575591,-1981.295661582,-1821.2902792171 -gdb_108035,CCC12OC3C=CC1C23,3.4572,1.38176,1.32131,1.3643,79.67,-0.2193,0.0033,0.2226,1063.1697,0.159666,-385.853563,-385.845915,-385.844971,-385.885679,30.583,-1890.1060537021,-1902.194387078,-1912.863295096,-1761.004234569 -gdb_108036,COC12CC3C=CC1C23,3.57119,1.39628,1.28065,0.8422,79.49,-0.2089,0.0165,0.2254,1056.8448,0.160082,-385.847372,-385.839788,-385.838844,-385.879388,30.28,-1886.2211454831,-1898.3496394351,-1909.018547453,-1757.05657545 -gdb_108037,COC12CN3C=NC1C23,3.71356,1.44595,1.32433,1.7121,71.06,-0.2217,-0.0092,0.2125,998.1164,0.136788,-417.9339,-417.926561,-417.925617,-417.965831,28.354,-1643.309901547,-1653.8137746981,-1663.296690706,-1526.846741183 -gdb_108038,OCC12CC3C=CC1C23,3.49296,1.31907,1.22494,1.3668,79.24,-0.2221,0.0122,0.2343,1082.8717,0.160932,-385.854873,-385.84737,-385.846426,-385.886813,30.332,-1890.928090492,-1903.1074126731,-1913.776320691,-1761.715829775 -gdb_108039,OCC12CC3C=CC1N23,4.12413,1.35183,1.20459,1.9587,75.07,-0.2183,-0.0016,0.2166,1048.6985,0.149616,-401.903107,-401.89583,-401.894886,-401.934822,29.225,-1772.591188254,-1784.0231472161,-1794.099059229,-1649.615111979 -gdb_108040,OCC12CC3N=CN1C23,3.61932,1.40522,1.29536,1.576,70.83,-0.2492,-0.0124,0.2367,1007.4822,0.137716,-417.95701,-417.949785,-417.948841,-417.989026,28.317,-1657.8116345371,-1668.387043714,-1677.869959722,-1541.401812438 -gdb_108041,OCC12OC3C=CC1C23,3.79761,1.39615,1.21699,1.1494,72.45,-0.2259,-0.0013,0.2246,1031.5814,0.1364,-421.772012,-421.764683,-421.763739,-421.803887,29.188,-1702.5988343941,-1713.109610144,-1722.592526152,-1586.460723692 -gdb_108042,CCC12CC3CC(C1)C23,3.49146,1.29846,1.17473,0.1933,88.62,-0.2519,0.084,0.3358,1179.373,0.207376,-351.125604,-351.11748,-351.116536,-351.158004,33.124,-2196.8048425061,-2212.1493200831,-2225.190212121,-2041.3953360571 -gdb_108043,CCC12CC3CC(O1)C23,3.60516,1.3593,1.23625,1.5446,81.63,-0.2329,0.0761,0.309,1114.2485,0.183295,-387.053115,-387.045226,-387.044282,-387.085369,31.707,-2014.9841097561,-2028.6983189511,-2040.553218979,-1872.5979250931 -gdb_108044,CCC12CC3CN(C1)C23,3.57771,1.31485,1.18865,1.608,84.81,-0.2021,0.0748,0.2769,1151.3802,0.195798,-367.157047,-367.149051,-367.148107,-367.189426,32.187,-2067.931436649,-2082.4670551251,-2094.914951158,-1918.8861264781 -gdb_108045,CCC12CC3OC(C1)C23,3.61671,1.30841,1.19153,1.8403,81.37,-0.235,0.0749,0.3099,1131.314,0.183291,-387.048833,-387.040969,-387.040025,-387.081085,31.623,-2012.2971162181,-2026.0270131381,-2037.881913166,-1869.909676537 -gdb_108046,CCC12CN3CC(O1)C23,3.70088,1.37322,1.2487,0.7953,77.94,-0.2102,0.0612,0.2714,1087.9796,0.17165,-403.08228,-403.074519,-403.073575,-403.114492,30.802,-1884.6812383971,-1897.5865884911,-1908.848492514,-1748.646072323 -gdb_108047,COC12CC3CC(C1)C23,3.6023,1.38142,1.23401,0.8975,81.72,-0.2348,0.0881,0.3229,1100.0615,0.183495,-387.042973,-387.035123,-387.034179,-387.075072,31.579,-2008.6199134781,-2022.3585955241,-2034.213495552,-1866.1364649201 -gdb_108048,COC12CC3CN(C1)C23,3.69102,1.39985,1.24899,2.0463,78.05,-0.2045,0.0744,0.2788,1072.6563,0.171881,-403.073395,-403.065665,-403.064721,-403.105484,30.654,-1879.1058209321,-1892.0306238051,-1903.292527828,-1742.993471251 -gdb_108049,COC12CC3OC(C1)C23,3.73852,1.3928,1.25253,1.2823,74.51,-0.2419,0.0708,0.3127,1052.3423,0.159442,-422.965545,-422.957966,-422.957022,-422.997478,30.056,-1823.6999137771,-1835.830917765,-1846.499825783,-1694.2272368251 -gdb_108050,OCC12CC3CC(C1)C23,3.56785,1.311,1.18482,1.4249,81.79,-0.254,0.0705,0.3245,1122.3288,0.184008,-387.045602,-387.037697,-387.036753,-387.077875,31.794,-2010.269634639,-2023.97380369,-2035.828703718,-1867.895372647 -gdb_108051,OCC12CC3CC(C1)N23,3.68047,1.34257,1.21013,0.6545,77.61,-0.2213,0.0595,0.2808,1088.8628,0.172542,-403.089971,-403.082151,-403.081207,-403.122296,30.947,-1889.5074101161,-1902.3757371791,-1913.637641202,-1753.5431525591 -gdb_108052,OCC12CC3CC(O1)C23,3.66421,1.3798,1.24995,2.4381,74.27,-0.2397,0.0626,0.3023,1054.7031,0.160311,-422.974243,-422.966739,-422.965795,-423.006255,30.061,-1829.1579870591,-1841.3360542221,-1852.00496224,-1699.7348833181 -gdb_108053,OCC12CC3CN(C1)C23,3.65763,1.32848,1.19968,2.0403,78.01,-0.2029,0.0633,0.2663,1094.0327,0.172459,-403.076853,-403.069088,-403.068144,-403.109092,30.838,-1881.2757470541,-1894.1785871121,-1905.440491135,-1745.257523723 -gdb_108054,OCC12CC3OC(C1)C23,3.70193,1.32071,1.20164,2.9764,74.55,-0.2353,0.0654,0.3008,1074.4732,0.159918,-422.968506,-422.960866,-422.959922,-423.000622,30.28,-1825.557967926,-1837.650693865,-1848.319601883,-1696.2001251211 -gdb_108055,OCC12CN3CC(O1)C23,3.7677,1.39169,1.26125,1.7038,70.63,-0.2162,0.0486,0.2649,1029.3909,0.148592,-439.002717,-438.995325,-438.994381,-439.034725,29.197,-1698.4215069811,-1709.780674899,-1719.856586912,-1575.373267171 -gdb_108056,CC12CC3CC1(CO)C23,2.6045,1.5299,1.12652,1.4022,83.14,-0.2343,0.0763,0.3106,1149.778,0.18237,-387.039366,-387.030636,-387.029692,-387.072494,33.989,-2006.356488515,-2019.5429626411,-2031.397862669,-1864.5187467181 -gdb_108057,CC12CC3CC1(CO)N23,2.66262,1.59239,1.17483,2.2311,78.57,-0.2437,0.084,0.3277,1102.0905,0.171455,-403.096746,-403.088358,-403.087413,-403.129541,32.716,-1893.7587835911,-1906.2706855421,-1917.531962056,-1758.0894552641 -gdb_108058,CC12CC3OC1(CO)C23,2.70238,1.55556,1.15549,2.2888,75.04,-0.2327,0.0758,0.3085,1100.9077,0.158414,-422.959235,-422.950851,-422.949907,-422.992058,32.416,-1819.740331987,-1831.36619123,-1842.035099248,-1690.826138045 -gdb_108059,CC12CN3CC1(CO)C23,2.63516,1.54508,1.13034,3.1666,79.27,-0.2161,0.0697,0.2857,1128.3661,0.170735,-403.066309,-403.057684,-403.05674,-403.099433,33.122,-1874.659292158,-1887.0224744761,-1898.284378499,-1739.196414292 -gdb_108060,CC12OC3CC1(CO)C23,2.57504,1.58889,1.22427,1.8486,74.86,-0.2255,0.0606,0.2861,1072.5053,0.158077,-422.957533,-422.948955,-422.948011,-422.990866,32.672,-1818.6723116691,-1830.1764341661,-1840.845342184,-1690.0781473171 -gdb_108061,CCC12CC3CC1(C)C23,2.56999,1.50791,1.11442,0.3332,89.91,-0.2333,0.0923,0.3256,1207.7023,0.205734,-351.119318,-351.110338,-351.109394,-351.152736,35.32,-2192.8603209321,-2207.6676508051,-2220.708542843,-2038.0896186451 -gdb_108062,CCC12CC3CC1(C)N23,2.64784,1.55125,1.14489,1.5712,85.96,-0.2326,0.092,0.3246,1169.3677,0.19441,-367.173852,-367.165015,-367.164071,-367.207174,34.394,-2078.4767253941,-2092.4846088011,-2104.932504834,-1930.0231562101 -gdb_108063,CCC12CC3CC1(O)C23,2.53838,1.58518,1.22801,1.3575,82.22,-0.2263,0.0752,0.3015,1114.703,0.182455,-387.043668,-387.035118,-387.034174,-387.076595,33.959,-2009.0560322331,-2022.3554579791,-2034.210358007,-1867.0921611271 -gdb_108064,CCC12CC3OC1(C)C23,2.51875,1.56608,1.21344,1.7554,82.04,-0.2198,0.0784,0.2982,1129.3099,0.181493,-387.037458,-387.028709,-387.027765,-387.070672,33.965,-2005.1592013431,-2018.3337527981,-2030.188652826,-1863.3754253201 -gdb_108065,CCC12CN3CC1(C)C23,2.60019,1.52249,1.11814,1.9885,85.98,-0.2147,0.0787,0.2933,1186.2195,0.194145,-367.146702,-367.137838,-367.136893,-367.180073,34.442,-2061.439856044,-2075.430796708,-2087.878065232,-1913.017034801 -gdb_108066,CCC12CN3CC1(O)C23,2.58981,1.58774,1.22949,1.2404,78.36,-0.218,0.0645,0.2824,1094.49,0.170836,-403.070225,-403.061788,-403.060844,-403.103148,33.066,-1877.116617402,-1889.597771412,-1900.859675435,-1741.527610227 -gdb_108067,CCC12OC3CC1(C)C23,2.65709,1.54146,1.14855,1.6881,82.5,-0.2204,0.0862,0.3066,1156.7672,0.181428,-387.038196,-387.02941,-387.028466,-387.071469,34.007,-2005.6223029851,-2018.773636607,-2030.628536635,-1863.875549993 -gdb_108068,CCC12OC3CC1(O)C23,2.52331,1.65708,1.27363,2.4537,74.84,-0.2212,0.0664,0.2876,1061.9395,0.15815,-422.960468,-422.952131,-422.951187,-422.993223,32.619,-1820.5140505841,-1832.16940275,-1842.838310768,-1691.55718603 -gdb_108069,COC12CC3CC1(C)C23,2.60252,1.64402,1.19136,1.0992,82.99,-0.2241,0.0965,0.3206,1119.1371,0.181881,-387.034005,-387.025302,-387.024358,-387.06705,33.723,-2002.992412766,-2016.1958296351,-2028.050729663,-1861.1025877221 -gdb_108070,COC12CC3CC1(O)C23,2.61543,1.7059,1.29308,1.5013,74.94,-0.215,0.0734,0.2883,1035.1318,0.158582,-422.954732,-422.946489,-422.945545,-422.987248,32.334,-1816.91465896,-1828.628996972,-1839.29790499,-1687.8078197551 -gdb_108071,COC12CC3OC1(C)C23,2.58787,1.68831,1.27433,1.0334,75.08,-0.211,0.079,0.2901,1051.2145,0.157644,-422.949504,-422.941042,-422.940098,-422.982326,32.384,-1813.634041908,-1825.210955449,-1835.879863467,-1684.719220457 -gdb_108072,COC12CN3CC1(C)C23,2.63002,1.66103,1.19585,1.2978,79.19,-0.2174,0.0778,0.2952,1097.7865,0.170245,-403.060572,-403.051967,-403.051022,-403.093636,32.858,-1871.059273025,-1883.4350055231,-1894.696282037,-1735.558744619 -gdb_108073,COC12CN3CC1(O)C23,2.68337,1.71123,1.29262,1.4471,71.71,-0.2152,0.0611,0.2762,1015.9966,0.146762,-438.981009,-438.972799,-438.971855,-439.013517,31.613,-1684.799541609,-1695.6454071651,-1705.721319178,-1562.065056299 -gdb_108074,OCC12CC3CC1(O)C23,2.66577,1.61495,1.25246,3.0824,74.75,-0.2362,0.0643,0.3005,1048.8362,0.159493,-422.965909,-422.957772,-422.956828,-422.998424,32.322,-1823.9283270531,-1835.709181019,-1846.378089037,-1694.8208603391 -gdb_108075,OCC12CN3CC1(O)C23,2.72877,1.61358,1.25261,2.4182,70.94,-0.2245,0.054,0.2785,1029.0786,0.147817,-438.991755,-438.983722,-438.982778,-439.024271,31.466,-1691.5427533231,-1702.4996879721,-1712.575599985,-1568.813288085 -gdb_108076,OCC12OC3CC1(O)C23,2.70275,1.70254,1.3101,0.9403,67.04,-0.226,0.0509,0.2769,987.0831,0.135449,-458.882355,-458.87461,-458.873666,-458.914492,30.611,-1635.1642072181,-1645.4133117151,-1654.896227723,-1518.934480202 -gdb_108077,CC12C3CC1CC23CO,2.50405,1.41801,1.18657,1.6317,82.71,-0.2351,0.0726,0.3077,1158.957,0.182581,-387.041274,-387.032449,-387.031505,-387.074724,33.907,-2007.5537756871,-2020.6806364581,-2032.535536486,-1865.9180917881 -gdb_108078,CC12C3CC1OC23CO,2.60988,1.46626,1.20984,2.2466,75.24,-0.2312,0.0683,0.2995,1109.552,0.15851,-422.959157,-422.95061,-422.949666,-422.992505,32.418,-1819.6913862851,-1831.214961561,-1841.883869579,-1691.1066345681 -gdb_108079,CC12C3CN1C2(CO)C3,2.55483,1.4806,1.25398,2.5889,78.85,-0.2376,0.0869,0.3245,1107.1123,0.171316,-403.086304,-403.077831,-403.076887,-403.119362,32.734,-1887.206334613,-1899.6648982991,-1910.926802322,-1751.7020411531 -gdb_108080,CC12C3CN1CC23CO,2.64591,1.4194,1.19827,2.4986,79.43,-0.2178,0.068,0.2858,1131.7067,0.170844,-403.069844,-403.061153,-403.060209,-403.103154,33.067,-1876.877536473,-1889.199303197,-1900.46120722,-1741.5313752811 -gdb_108081,CC12C3OC1CC23CO,2.5339,1.43592,1.18587,2.358,75.05,-0.2262,0.0631,0.2893,1122.5663,0.158301,-422.953811,-422.94517,-422.944226,-422.987245,32.569,-1816.336723171,-1827.8013126011,-1838.470220619,-1687.805937228 -gdb_108082,CCC12CC3CC1C23C,2.48717,1.41735,1.18107,0.4754,90.03,-0.2279,0.091,0.3189,1211.0765,0.205904,-351.121268,-351.112227,-351.111283,-351.154771,35.211,-2194.083963482,-2208.8530153061,-2221.893907344,-2039.36659946 -gdb_108083,CCC12CC3CC1C23O,2.52759,1.43321,1.19752,1.1376,82.47,-0.2287,0.0736,0.3023,1160.0751,0.1825,-387.040683,-387.03205,-387.031106,-387.073773,33.928,-2007.1829178681,-2020.4302603671,-2032.285160395,-1865.3213307291 -gdb_108084,CCC12CC3CN1C23C,2.56289,1.45334,1.21995,1.5631,86.3,-0.2262,0.0901,0.3163,1171.2435,0.194214,-367.164625,-367.155724,-367.15478,-367.198016,34.424,-2072.6866998511,-2086.6544226821,-2099.102318715,-1924.2764287881 -gdb_108085,CCC12CC3OC1C23C,2.52094,1.43337,1.17875,2.0069,82.33,-0.2201,0.0791,0.2992,1175.1864,0.181672,-387.034378,-387.025529,-387.024585,-387.067822,33.868,-2003.2264736231,-2016.3382741781,-2028.193174206,-1861.58702467 -gdb_108086,CCC12CC3OC1C23O,2.55788,1.45307,1.19647,0.9742,74.88,-0.223,0.0665,0.2895,1122.7056,0.158315,-422.954357,-422.945957,-422.945012,-422.987333,32.513,-1816.6793430851,-1828.2951621841,-1838.9634426931,-1687.86115802 -gdb_108087,CCC12CN3CC1C23C,2.61647,1.40635,1.18657,1.7714,86.11,-0.2157,0.0853,0.3009,1187.889,0.194299,-367.150879,-367.141968,-367.141024,-367.184299,34.382,-2064.060961137,-2078.0224088781,-2090.470304911,-1915.6688878351 -gdb_108088,CCC12OC3CC1C23C,2.5778,1.4639,1.20582,1.7448,82.63,-0.2209,0.0891,0.31,1161.0831,0.18171,-387.03932,-387.030484,-387.02954,-387.072756,33.872,-2006.327623101,-2019.447581273,-2031.302481301,-1864.683154076 -gdb_108089,CCC12OC3CC1C23O,2.61184,1.48047,1.22032,2.3481,75.32,-0.2281,0.0668,0.2949,1110.541,0.158248,-422.958654,-422.95022,-422.949275,-422.991696,32.591,-1819.3757492581,-1830.970233051,-1841.63851356,-1690.598979787 -gdb_108090,COC12CC3CC1C23C,2.51238,1.52204,1.25887,0.6406,83.19,-0.2296,0.1017,0.3313,1128.4735,0.181981,-387.03412,-387.025319,-387.024374,-387.067403,33.665,-2003.064576301,-2016.2064972881,-2028.060769807,-1861.3240983991 -gdb_108091,COC12CC3CC1C23O,2.5719,1.5286,1.27191,1.8907,75.69,-0.2238,0.0719,0.2957,1081.052,0.158486,-422.9509,-422.942513,-422.941569,-422.983684,32.428,-1814.5100444721,-1826.1340211881,-1836.802929206,-1685.571377679 -gdb_108092,COC12CC3NC1C23O,2.56449,1.55438,1.27539,1.5717,71.97,-0.2084,0.0665,0.2749,1058.7672,0.147197,-438.982242,-438.973991,-438.973047,-439.014959,31.696,-1685.573260206,-1696.393397893,-1706.469309906,-1562.9699242771 -gdb_108093,COC12CC3OC1C23C,2.54274,1.53972,1.2561,1.0976,75.46,-0.2131,0.0798,0.2929,1093.1374,0.157745,-422.946248,-422.937638,-422.936694,-422.979494,32.321,-1811.5908726041,-1823.0749148131,-1833.743822831,-1682.942114969 -gdb_108094,COC12CC3OC1C23O,2.60226,1.54939,1.27051,0.3728,68.08,-0.2153,0.0638,0.2791,1044.4512,0.134283,-458.86376,-458.855598,-458.854654,-458.89647,31.02,-1623.4956773631,-1633.4831106071,-1642.966026615,-1507.6255130041 -gdb_108095,COC12CN3CC1C23C,2.63638,1.51069,1.26601,1.83,79.49,-0.2138,0.088,0.3018,1105.2449,0.170275,-403.063063,-403.054359,-403.053414,-403.09634,32.873,-1872.622397944,-1884.936007051,-1896.197283565,-1737.255528955 -gdb_108096,OCC12CC3CC1C23O,2.70231,1.52877,1.32255,2.1501,74.96,-0.2385,0.0594,0.2979,1044.7603,0.159973,-422.96299,-422.954984,-422.95404,-422.995161,31.977,-1822.0966282821,-1833.9596859271,-1844.628593945,-1692.773298472 -gdb_108097,OCC12CC3NC1C23O,2.54887,1.46161,1.20646,3.2968,71.54,-0.2159,0.0625,0.2784,1083.4415,0.147924,-438.992609,-438.984399,-438.983455,-439.025366,31.833,-1692.0786460091,-1702.9245115651,-1713.000423578,-1569.50041044 -gdb_108098,OCC12CC3OC1C23O,2.71638,1.5462,1.32783,1.846,67.41,-0.2303,0.0525,0.2828,1007.0871,0.135644,-458.876125,-458.868295,-458.867351,-458.908297,30.652,-1631.2548261481,-1641.45059238,-1650.933508388,-1515.047061947 -gdb_108099,OCC12OC3CC1C23O,2.63651,1.48308,1.22613,2.7054,68,-0.2379,0.0622,0.3001,1059.1401,0.135002,-458.878386,-458.870233,-458.869289,-458.911337,31.157,-1632.6736239971,-1642.666704822,-1652.14962083,-1516.954689307 -gdb_108100,CCC12CC3CC1C2C3,3.26,1.31512,1.27648,0.0456,87.99,-0.2493,0.0905,0.3399,1150.826,0.209146,-351.181018,-351.173195,-351.172251,-351.213164,32.352,-2231.577626232,-2247.1109840181,-2260.151876056,-2076.0087324971 -gdb_108101,CCC12CC3CC1C2O3,3.39958,1.33427,1.28629,1.4946,80.5,-0.2255,0.0928,0.3183,1108.0764,0.184936,-387.098202,-387.090584,-387.08964,-387.130256,30.996,-2043.2766080391,-2057.1608721731,-2069.015772201,-1900.764921576 -gdb_108102,CCC12CC3CC1N2C3,3.35016,1.35685,1.31786,1.5419,84.32,-0.2311,0.0887,0.3198,1110.8973,0.197405,-367.223599,-367.215886,-367.214941,-367.255744,31.523,-2109.693415617,-2124.4066191401,-2136.853887664,-1960.5012683401 -gdb_108103,CCC12CC3OC1C2O3,3.55911,1.33614,1.29875,2.013,72.7,-0.2357,0.0893,0.325,1067.1525,0.160897,-423.018855,-423.01149,-423.010546,-423.050791,29.422,-1857.152418567,-1869.417709481,-1880.086617499,-1727.6816241421 -gdb_108104,CCC12OC3CC1C2C3,3.32278,1.39402,1.34725,1.2381,80.73,-0.2266,0.092,0.3185,1083.7079,0.184933,-387.10302,-387.095417,-387.094472,-387.135008,31.008,-2046.2999464011,-2060.19362317,-2072.047895689,-1903.746844344 -gdb_108105,CCC12OC3CC1C2O3,3.48053,1.41165,1.35654,1.6843,73.18,-0.2353,0.0931,0.3284,1042.9248,0.160853,-423.024015,-423.016643,-423.015699,-423.055941,29.461,-1860.3903650071,-1872.651263358,-1883.320171376,-1730.913295492 -gdb_108106,COC12CC3CC1C2C3,3.36146,1.38683,1.35626,1.1057,80.92,-0.2331,0.0899,0.323,1071.3781,0.185043,-387.09215,-387.084576,-387.083631,-387.124034,30.885,-2039.4789235711,-2053.3907981011,-2065.24507062,-1896.860560578 -gdb_108107,COC12CC3CC1C2O3,3.50601,1.40636,1.36709,0.7758,73.44,-0.2181,0.0918,0.3099,1029.4333,0.160941,-423.007805,-423.000457,-422.999513,-423.039583,29.47,-1850.2184441171,-1862.4944026841,-1873.163310702,-1720.6485032701 -gdb_108108,COC12CC3OC1C2O3,3.67323,1.40991,1.38095,1.9715,65.72,-0.2296,0.0808,0.3104,989.0258,0.136752,-458.926707,-458.919575,-458.918631,-458.958433,27.968,-1662.9954863861,-1673.6292539001,-1683.1121699081,-1546.5078531711 -gdb_108109,OCC12CC3CC1C2C3,3.32442,1.33127,1.29213,1.25,81.3,-0.2519,0.0776,0.3295,1093.021,0.185761,-387.101595,-387.094001,-387.093057,-387.133573,31.017,-2045.405746076,-2059.3050704261,-2071.159970454,-1902.846368929 -gdb_108110,OCC12CC3CC1C2O3,3.51806,1.36499,1.31478,2.4838,73.73,-0.2248,0.0711,0.2959,1041.4238,0.161468,-423.019003,-423.011612,-423.010668,-423.050816,29.697,-1857.2452898991,-1869.494265579,-1880.163173597,-1727.697311867 -gdb_108111,OCC12CC3CC1N2C3,3.40506,1.37966,1.34674,2.2293,76.9,-0.2407,0.0843,0.325,1047.4977,0.174522,-403.14633,-403.139027,-403.138083,-403.178128,29.836,-1924.873189847,-1938.0659390631,-1949.327843086,-1788.5782350471 -gdb_108112,OCC12CC3OC1C2O3,3.63664,1.33124,1.29865,1.6638,65.65,-0.2414,0.0658,0.3071,1017.1151,0.137478,-458.938844,-458.93167,-458.930726,-458.970783,28.128,-1670.6115631191,-1681.2189752551,-1690.701891263,-1554.2575893211 -gdb_108113,OCC12OC3CC1C2C3,3.3785,1.40525,1.3584,2.2018,73.4,-0.2379,0.0848,0.3227,1028.784,0.16182,-423.024408,-423.017141,-423.016197,-423.056147,29.484,-1860.6369760441,-1872.96376284,-1883.632670858,-1731.042562346 -gdb_108114,OCC12OC3CC1C2O3,3.54504,1.42385,1.36913,2.2645,65.86,-0.2449,0.0827,0.3277,987.4056,0.13773,-458.944693,-458.937664,-458.93672,-458.976355,27.928,-1674.28186326,-1684.980264201,-1694.463180209,-1557.7540694691 -gdb_108115,CCC12CC3CC1CC23,2.86779,1.46925,1.32898,0.1655,88.6,-0.2592,0.0888,0.3481,1114.7956,0.208383,-351.13394,-351.126124,-351.12518,-351.166034,32.429,-2202.03575753,-2217.5735078791,-2230.614399917,-2046.4342333271 -gdb_108116,CCC12CC3CC1OC23,2.95797,1.47503,1.3319,1.6179,80.96,-0.2365,0.0808,0.3172,1079.9982,0.184206,-387.057015,-387.049369,-387.048425,-387.089065,31.091,-2017.431394856,-2031.2980887381,-2043.152988766,-1874.9171983571 -gdb_108117,CCC12CC3OC1CC23,2.97477,1.48289,1.34054,1.709,81.38,-0.236,0.0855,0.3215,1073.5686,0.184058,-387.054797,-387.047149,-387.046205,-387.086847,31.175,-2016.0395798941,-2029.9050187581,-2041.759918786,-1873.525383395 -gdb_108118,CCC12NC3CC1OC23,2.99858,1.50458,1.36116,1.2228,77.47,-0.2268,0.071,0.2978,1049.3579,0.172763,-403.095198,-403.087656,-403.086712,-403.127185,30.438,-1892.787399659,-1905.830174224,-1917.092078247,-1756.61104406 -gdb_108119,CCC12OC3CC1CC23,2.95305,1.5199,1.37963,1.4003,81.1,-0.2349,0.0867,0.3216,1060.8678,0.18435,-387.060998,-387.053395,-387.052451,-387.092944,31.072,-2019.930763203,-2033.8244399721,-2045.67934,-1877.351305768 -gdb_108120,CCC12OC3CC1NC23,3.00179,1.52551,1.38463,1.242,77.69,-0.23,0.0771,0.3071,1041.0549,0.17295,-403.103123,-403.095638,-403.094694,-403.135023,30.325,-1897.760408484,-1910.838951062,-1922.100855085,-1761.529459602 -gdb_108121,CCC12OC3CC1OC23,3.04764,1.52022,1.38063,0.3413,73.76,-0.2405,0.0706,0.3111,1027.2265,0.159995,-422.981844,-422.974409,-422.973464,-423.013772,29.75,-1833.9276829681,-1846.149048252,-1856.817328761,-1704.451868471 -gdb_108122,COC12CC3CC1CC23,2.94738,1.57253,1.40189,1.0206,81.74,-0.2388,0.0952,0.334,1038.6424,0.18446,-387.050128,-387.042526,-387.041582,-387.082052,30.918,-2013.109740373,-2027.004044651,-2038.858944679,-1870.51647774 -gdb_108123,COC12CC3CC1OC23,3.04896,1.5733,1.40112,2.4251,74.16,-0.2393,0.0806,0.3199,1005.8796,0.16026,-422.97027,-422.962856,-422.961912,-423.002164,29.552,-1826.6648938021,-1838.8994367751,-1849.568344793,-1697.1677439991 -gdb_108124,COC12CC3OC1CC23,3.05631,1.58817,1.4149,1.0996,74.57,-0.2288,0.085,0.3138,997.6157,0.160131,-422.969723,-422.962296,-422.961352,-423.001584,29.654,-1826.321646379,-1838.548031735,-1849.216939753,-1696.8037887791 -gdb_108125,COC12CN3CC1CC23,3.0374,1.57851,1.40935,1.9725,78.05,-0.2192,0.0871,0.3063,1016.1249,0.172779,-403.076743,-403.069233,-403.068289,-403.108683,30.12,-1881.206721064,-1894.269575917,-1905.53147994,-1745.000872542 -gdb_108126,OCC12CC3CC1CC23,2.90996,1.49107,1.35007,1.34,81.85,-0.26,0.073,0.3331,1058.0196,0.184923,-387.053757,-387.046137,-387.045193,-387.08577,31.136,-2015.3869705341,-2029.2699796501,-2041.124879678,-1872.8495562021 -gdb_108127,OCC12CC3CC1CN23,3.20106,1.55709,1.37648,2.5637,77.53,-0.2379,0.0826,0.3205,1008.4998,0.174023,-403.094232,-403.087071,-403.086127,-403.125652,29.775,-1892.181225965,-1905.4630814591,-1916.724985482,-1755.649072763 -gdb_108128,OCC12CC3CC1OC23,2.99979,1.5008,1.35592,1.625,74.2,-0.2386,0.0679,0.3065,1021.7376,0.160807,-422.976883,-422.969445,-422.9685,-423.008849,29.772,-1830.8146108191,-1843.0340935761,-1853.702374085,-1701.362641664 -gdb_108129,OCC12CC3OC1CC23,3.00797,1.496,1.35166,1.9502,74.19,-0.2411,0.0644,0.3055,1019.8539,0.160764,-422.974994,-422.967601,-422.966656,-423.006885,29.822,-1829.629246318,-1841.8769669801,-1852.545247489,-1700.1302139881 -gdb_108130,OCC12CN3CC1CC23,3.0083,1.495,1.35486,2.5009,77.95,-0.2187,0.0668,0.2855,1035.4731,0.173312,-403.080422,-403.072914,-403.07197,-403.112415,30.311,-1883.515326675,-1896.5794365461,-1907.841340569,-1747.34273613 -gdb_108131,OCC12NC3CC1OC23,3.03528,1.53206,1.38423,2.1781,70.3,-0.2385,0.0588,0.2972,989.9843,0.149711,-439.015764,-439.008589,-439.007645,-439.047496,28.845,-1706.608616904,-1718.103954275,-1728.179866288,-1583.3871846101 -gdb_108132,OCC12OC3CC1CC23,2.99659,1.54072,1.39499,1.9688,73.79,-0.2448,0.0692,0.314,1005.5043,0.161198,-422.981537,-422.974248,-422.973304,-423.013361,29.546,-1833.7350377051,-1846.048019303,-1856.716927321,-1704.193962272 -gdb_108133,OCC12OC3CC1NC23,3.04531,1.54581,1.399,2.3789,70.42,-0.236,0.0623,0.2983,986.1565,0.149768,-439.023367,-439.01619,-439.015245,-439.055144,28.83,-1711.3795678311,-1722.873650184,-1732.948934688,-1588.186373442 -gdb_108134,OCC12OC3CC1OC23,3.09103,1.53931,1.39502,1.3976,66.54,-0.2456,0.0554,0.3011,972.5189,0.136806,-458.901721,-458.894598,-458.893653,-458.933515,28.25,-1647.3165465121,-1657.955961607,-1667.438250106,-1530.871583909 -gdb_108135,CCC12CC3CCC1C23,3.30441,1.25187,1.16858,0.1936,88.58,-0.2425,0.0887,0.3313,1206.7069,0.208106,-351.150183,-351.141969,-351.141025,-351.182822,33.162,-2212.2283862171,-2227.5163879841,-2240.557280022,-2056.968854419 -gdb_108136,CCC12CC3COC1C23,3.43606,1.27161,1.19573,1.5733,81.62,-0.2212,0.0879,0.3091,1156.1482,0.183955,-387.067366,-387.059387,-387.058443,-387.099897,31.638,-2023.9267405151,-2037.5844739001,-2049.439373928,-1881.7143758451 -gdb_108137,CCC12CC3OCC1C23,3.46993,1.25289,1.18028,1.7601,81.31,-0.235,0.0848,0.3198,1159.753,0.184044,-387.069973,-387.062009,-387.061064,-387.102459,31.636,-2025.5626564781,-2039.2298024981,-2051.084075017,-1883.3220539031 -gdb_108138,CCC12OC3CCC1C23,3.36744,1.31107,1.25041,1.4801,81.36,-0.2187,0.0836,0.3023,1135.1178,0.183833,-387.071833,-387.063802,-387.062858,-387.104409,31.818,-2026.7298232181,-2040.354926135,-2052.209826163,-1884.545696453 -gdb_108139,CCC12OC3COC1C23,3.48285,1.33144,1.27539,1.9363,74.59,-0.2129,0.076,0.2889,1087.8976,0.159592,-422.983982,-422.976215,-422.975271,-423.016378,30.263,-1835.2692972101,-1847.2823295061,-1857.951237524,-1706.087156925 -gdb_108140,COC12CC3CCC1C23,3.43332,1.32875,1.21794,0.9647,81.51,-0.2351,0.0918,0.327,1126.7203,0.1841,-387.063916,-387.055931,-387.054987,-387.09635,31.658,-2021.7618344651,-2035.4158027961,-2047.270702824,-1879.488601422 -gdb_108141,COC12CC3COC1C23,3.57067,1.35189,1.24543,0.8956,74.52,-0.2171,0.0935,0.3106,1077.0005,0.159932,-422.980618,-422.972865,-422.971921,-423.012954,30.14,-1833.1583569341,-1845.180174356,-1855.849082374,-1703.938566109 -gdb_108142,COC12CC3OCC1C23,3.61706,1.32877,1.23128,1.4058,74.37,-0.2389,0.0905,0.3294,1080.1994,0.159973,-422.983207,-422.975461,-422.974516,-423.015521,30.151,-1834.782977735,-1846.8091877201,-1857.477468229,-1705.549381712 -gdb_108143,COC12CN3CCC1C23,3.56441,1.34531,1.23177,2.036,77.98,-0.2147,0.0876,0.3023,1098.4204,0.172434,-403.094109,-403.086285,-403.085341,-403.126437,30.744,-1892.104042358,-1904.969859385,-1916.231763408,-1756.1416673281 -gdb_108144,OCC12CC3CCC1C23,3.37851,1.24956,1.15905,1.5816,81.34,-0.2465,0.0685,0.315,1158.3739,0.184767,-387.070377,-387.062359,-387.061414,-387.102994,31.866,-2025.8161701141,-2039.449430648,-2051.303703167,-1883.657771218 -gdb_108145,OCC12CC3CCC1N23,3.87488,1.29074,1.16062,2.2309,77.38,-0.2356,0.0817,0.3172,1116.9177,0.173653,-403.12132,-403.113637,-403.112693,-403.153496,30.633,-1909.1791897571,-1922.1334855531,-1933.395389576,-1773.1214333591 -gdb_108146,OCC12CC3CCN1C23,3.41581,1.33456,1.21433,2.1431,77.64,-0.2393,0.0777,0.317,1101.3194,0.173281,-403.112271,-403.104532,-403.103588,-403.144734,30.733,-1903.5008608161,-1916.4200161081,-1927.681920131,-1767.6231995011 -gdb_108147,OCC12CC3COC1C23,3.51285,1.27277,1.19331,1.8923,74.4,-0.2295,0.074,0.3035,1103.8253,0.160745,-422.988248,-422.980576,-422.979632,-423.020504,30.223,-1837.9462506041,-1850.0188962551,-1860.687804273,-1708.676259059 -gdb_108148,OCC12CC3OCC1C23,3.5548,1.24921,1.17084,1.1105,74.16,-0.2408,0.0617,0.3024,1111.424,0.160701,-422.989833,-422.982081,-422.981137,-423.022247,30.33,-1838.940852369,-1850.9632973,-1861.632205318,-1709.7700072461 -gdb_108149,OCC12CN3CCC1C23,3.89592,1.26388,1.13084,2.6497,78.26,-0.2144,0.0718,0.2862,1135.4316,0.173026,-403.100959,-403.093109,-403.092165,-403.13331,30.963,-1896.402479008,-1909.251980801,-1920.513884824,-1760.454536685 -gdb_108150,OCC12OC3CCC1C23,3.44265,1.3121,1.25365,2.1488,74.05,-0.2287,0.0659,0.2945,1083.4976,0.160654,-422.99196,-422.984235,-422.983291,-423.024435,30.328,-1840.2755640121,-1852.314951686,-1862.983859704,-1711.142996938 -gdb_108151,OCC12OC3COC1C23,3.76267,1.35191,1.18941,1.0704,67.09,-0.218,0.0605,0.2785,1051.3393,0.136353,-458.901868,-458.894411,-458.893467,-458.934095,28.853,-1647.4087903351,-1657.838617424,-1667.321533432,-1531.235539129 -gdb_108152,CCC12CC=C3CC1C23,3.24276,1.40404,1.2045,1.0476,88.84,-0.2051,-0.0277,0.1775,1125.7408,0.18264,-349.859159,-349.851133,-349.850188,-349.891433,32.437,-2029.950826915,-2043.5796948861,-2055.433967405,-1887.8332161041 -gdb_108153,CCC12CC=C3CN1C23,3.23117,1.45979,1.25171,0.8875,85.71,-0.2068,-0.0344,0.1724,1084.5316,0.170825,-365.895759,-365.88776,-365.886816,-365.928091,31.823,-1904.3134849711,-1917.0701154321,-1928.332019455,-1768.6096436491 -gdb_108154,CCC12CN=C3OC1C23,3.31327,1.42712,1.22303,3.9736,76,-0.2165,-0.0541,0.1624,1064.4308,0.145717,-401.811858,-401.803921,-401.802977,-401.844273,30.96,-1715.331619513,-1726.3494225351,-1736.425334548,-1592.794799538 -gdb_108155,CNC12CN=C3NC1C23,3.37042,1.46456,1.23678,3.2215,78.04,-0.1988,-0.0343,0.1645,1045.5902,0.147852,-397.98613,-397.978211,-397.977266,-398.018385,30.915,-1663.813758122,-1674.842228797,-1684.917513301,-1540.816346541 -gdb_108156,CNC12CN=C3OC1C23,3.40082,1.46006,1.23209,4.3394,74,-0.2135,-0.0442,0.1693,1032.9966,0.134156,-417.850564,-417.842558,-417.841614,-417.882986,30.823,-1591.015811523,-1601.101136171,-1610.584052179,-1474.860758078 -gdb_108157,COC12CC=C3CC1C23,3.33497,1.50547,1.26311,1.5224,82.2,-0.2118,-0.0292,0.1826,1047.6956,0.158703,-385.774234,-385.766445,-385.765501,-385.806333,30.886,-1840.326392241,-1852.3262468481,-1862.995154866,-1711.2139054551 -gdb_108158,COC12CN=C3NC1C23,3.4165,1.51857,1.27785,2.9158,73.86,-0.2289,-0.0511,0.1778,1005.8197,0.134768,-417.847925,-417.840239,-417.839295,-417.880054,29.803,-1589.359815272,-1599.6459428001,-1609.128858808,-1473.02090169 -gdb_108159,COC12CN=C3OC1C23,3.43394,1.51981,1.27367,3.2745,69.57,-0.2232,-0.0537,0.1696,991.1794,0.121745,-437.726164,-437.718431,-437.717487,-437.758405,29.491,-1525.224630418,-1534.5927122791,-1543.482632282,-1415.693561977 -gdb_108160,OCC12CC=C3CC1C23,3.30404,1.41349,1.2098,1.33,81.64,-0.2103,-0.0336,0.1768,1071.0127,0.159467,-385.780731,-385.773027,-385.772083,-385.812732,30.991,-1844.4033182141,-1856.4565110861,-1867.125419104,-1715.2293355461 -gdb_108161,OCC12CC=C3CN1C23,3.25967,1.4898,1.27197,1.0026,78.33,-0.2134,-0.0413,0.1722,1024.1684,0.147899,-401.817784,-401.810183,-401.809239,-401.849867,30.145,-1719.0502378471,-1730.2788838931,-1740.354795906,-1596.3050848841 -gdb_108162,OCC12CN=C3CC1N23,3.63152,1.49237,1.23923,2.4874,72.6,-0.2398,-0.0481,0.1918,1007.6963,0.136855,-417.896845,-417.889556,-417.888612,-417.928551,28.801,-1620.057555552,-1630.5928041531,-1640.075720161,-1503.453205663 -gdb_108163,OCC12CN=C3OC1C23,3.39026,1.43488,1.22441,3.2891,69.15,-0.2232,-0.0603,0.1629,1011.315,0.122499,-437.732308,-437.724724,-437.72378,-437.764304,29.517,-1529.080045714,-1538.541626416,-1547.431546419,-1419.395237568 -gdb_108164,CC1C2C=CCC12CO,2.45804,1.39971,1.19213,1.2619,83.57,-0.223,0.0232,0.2463,1160.3868,0.182748,-387.085425,-387.076508,-387.075563,-387.118735,34.475,-2035.2589255461,-2048.3280554891,-2060.182328008,-1893.5353903871 -gdb_108165,CC1C2N=COC12CO,2.66888,1.49538,1.2346,1.8819,70.96,-0.2437,0.0104,0.2542,1073.464,0.147723,-439.077463,-439.068933,-439.067989,-439.110727,31.682,-1745.3252946951,-1755.9703573711,-1766.046269384,-1623.065206189 -gdb_108166,CC1N2C=NCC12CO,2.61137,1.51609,1.24089,2.5655,74.8,-0.2404,-0.0009,0.2395,1081.5114,0.160058,-419.188711,-419.180212,-419.179268,-419.221704,32.31,-1802.863477432,-1814.416545631,-1825.085453649,-1673.695769854 -gdb_108167,CCC12CC=CC1C2C,2.42759,1.38207,1.17985,0.2021,90.23,-0.221,0.024,0.245,1216.025,0.206053,-351.164708,-351.155551,-351.154607,-351.198179,35.848,-2221.3429544421,-2236.0392152221,-2249.08010726,-2066.605510132 -gdb_108168,CCC12CC=CC1C2O,2.56983,1.37734,1.20363,1.5046,82.85,-0.2223,0.0114,0.2336,1162.5503,0.182619,-387.089274,-387.080493,-387.079549,-387.122313,34.456,-2037.6742076871,-2050.8286788541,-2062.683578882,-1895.7806175891 -gdb_108169,CCC12OC=NC1C2C,2.57087,1.45671,1.23957,1.7917,78.29,-0.2366,0.0185,0.2551,1128.4075,0.170957,-403.156754,-403.147897,-403.146953,-403.190335,33.134,-1931.414343663,-1943.631943893,-1954.893847916,-1796.23823741 -gdb_108170,CCC12OC=NC1C2O,2.74514,1.45416,1.26768,1.2519,71.24,-0.2396,0.0136,0.2531,1075.1331,0.147185,-439.078302,-439.069634,-439.06869,-439.111797,31.931,-1745.8517747461,-1756.41024118,-1766.486153193,-1623.736640819 -gdb_108171,CN1C2C=CCC12CO,2.64771,1.41687,1.22927,1.7475,79.49,-0.2258,0.0054,0.2313,1114.2269,0.171064,-403.121482,-403.11276,-403.111816,-403.154885,33.485,-1909.2808462151,-1921.58316016,-1932.845064183,-1773.99304336 -gdb_108172,COC12CC=CC1C2C,2.46574,1.47831,1.23202,1.1367,83.36,-0.2252,0.0199,0.2451,1141.2348,0.181854,-387.078161,-387.069183,-387.068239,-387.111452,34.435,-2030.7007001701,-2043.731552064,-2055.586452092,-1888.9652423401 -gdb_108173,COC12CC=CC1C2O,2.60996,1.47251,1.25577,1.0759,75.99,-0.2216,0.0073,0.2289,1088.5987,0.158387,-423.001786,-422.993165,-422.992221,-423.03477,33.049,-1846.4414674461,-1857.9186070561,-1868.587515074,-1717.6283024531 -gdb_108174,OCC12CC=CC1C2O,2.59185,1.388,1.20685,1.6736,75.66,-0.229,0.006,0.235,1109.5992,0.159439,-423.011416,-423.002946,-423.002001,-423.044259,32.985,-1852.4843791161,-1864.0562725851,-1874.724553094,-1723.5827353541 -gdb_108175,OCC12NC=NC1C2O,2.66013,1.44403,1.25128,2.6498,68.1,-0.2207,0.0167,0.2374,1049.7849,0.136723,-455.119896,-455.111655,-455.110711,-455.152718,31.445,-1623.348212748,-1633.285445272,-1642.76836128,-1507.188139231 -gdb_108176,OCC12OC=NC1C2O,2.78768,1.45927,1.26897,0.9016,64.1,-0.2459,0.0078,0.2537,1024.9656,0.123971,-474.997947,-474.989618,-474.988673,-475.031191,30.459,-1559.0950562021,-1568.08851519,-1576.977807684,-1449.937355616 -gdb_108177,CCC12CC(CO1)C=C2,3.1616,1.4191,1.31927,1.2872,82.27,-0.2349,0.0122,0.247,1089.5382,0.184117,-387.097629,-387.089715,-387.088771,-387.129759,32.149,-2042.917045382,-2056.6155668521,-2068.47046688,-1900.4530496031 -gdb_108178,CCC12CCC(C1)C=C2,3.07287,1.34577,1.24928,0.2041,89.05,-0.2314,0.0248,0.2562,1156.9919,0.208464,-351.175238,-351.167122,-351.166178,-351.207453,33.507,-2227.950624212,-2243.3001218611,-2256.341013899,-2072.425028598 -gdb_108179,CCC12CCC(O1)C=C2,3.08272,1.46721,1.31037,1.4358,81.74,-0.2424,0.0142,0.2566,1086.8692,0.18415,-387.101739,-387.093781,-387.092837,-387.133916,32.201,-2045.4961073721,-2059.1670184461,-2071.021918474,-1903.0616045161 -gdb_108180,CCC12COC(C1)C=C2,3.17004,1.3696,1.27471,1.6396,81.73,-0.2356,0.0107,0.2463,1107.0446,0.184232,-387.092984,-387.085069,-387.084125,-387.125168,32.083,-2040.0022660771,-2053.700160038,-2065.555060066,-1897.572155784 -gdb_108181,CCC12COC(O1)C=C2,3.22489,1.4777,1.32655,1.7937,74.31,-0.244,0.0008,0.2449,1041.337,0.160008,-423.022633,-423.014915,-423.013971,-423.054705,30.682,-1859.5231475691,-1871.566927806,-1882.2358358241,-1730.137694368 -gdb_108182,CCC12OCC(O1)C=C2,3.22339,1.53731,1.37015,1.3851,74.59,-0.2426,0.003,0.2455,1022.3608,0.159889,-423.025824,-423.018105,-423.017161,-423.057867,30.767,-1861.5255287881,-1873.568681516,-1884.237589534,-1732.121877826 -gdb_108183,COC12CC(CO1)C=C2,3.25787,1.50892,1.38806,1.3419,75.26,-0.2383,0.0089,0.2472,1015.3141,0.160324,-423.015605,-423.007941,-423.006997,-423.047625,30.515,-1855.1130143171,-1867.1906800401,-1877.859588058,-1725.694930648 -gdb_108184,COC12CCC(C1)C=C2,3.15479,1.43016,1.31196,1.1858,82.04,-0.2373,0.0204,0.2577,1081.2184,0.184508,-387.089685,-387.081801,-387.080857,-387.121781,31.97,-2037.932113886,-2051.649460626,-2063.504360654,-1895.446782801 -gdb_108185,COC12CCC(O1)C=C2,3.17309,1.5574,1.38039,1.5772,74.86,-0.2489,0.0074,0.2563,1012.8882,0.160387,-423.021584,-423.013901,-423.012956,-423.05359,30.513,-1858.8648906281,-1870.93063368,-1881.598914189,-1729.4380218331 -gdb_108186,COC12COC(C1)C=C2,3.25564,1.45717,1.33952,1.3695,74.82,-0.2401,0.0057,0.2459,1031.8263,0.160306,-423.005574,-422.997916,-422.996972,-423.037548,30.525,-1848.8184715381,-1860.899902315,-1871.5688103331,-1719.3715224551 -gdb_108187,OCC12CC(CO1)C=C2,3.20207,1.45072,1.34731,2.4376,74.84,-0.244,0.007,0.2511,1026.2371,0.161276,-423.020893,-423.01345,-423.012506,-423.052524,30.41,-1858.4312819091,-1870.6476271211,-1881.316535139,-1728.769097239 -gdb_108188,OCC12CCC(C1)C=C2,3.12362,1.37357,1.27548,1.2614,82.17,-0.2305,0.0268,0.2573,1094.0012,0.18504,-387.097185,-387.089302,-387.088358,-387.129207,32.175,-2042.6384313861,-2056.356405635,-2068.211305663,-1900.106664635 -gdb_108189,OCC12CCC(O1)C=C2,3.12145,1.49768,1.33473,2.4016,74.27,-0.2489,0.0094,0.2583,1025.8429,0.161226,-423.024446,-423.016916,-423.015972,-423.056223,30.525,-1860.6608213861,-1872.8225733151,-1883.491481333,-1731.09025303 -gdb_108190,OCC12COC(C1)C=C2,3.22443,1.39933,1.30262,2.6735,74.92,-0.2347,0.0126,0.2472,1044.0448,0.160896,-423.014587,-423.006936,-423.005991,-423.046509,30.703,-1854.4742101551,-1866.560033495,-1877.228314004,-1724.9946306041 -gdb_108191,OCC12COC(O1)C=C2,3.27268,1.50272,1.3457,0.9145,66.95,-0.2507,-0.004,0.2467,982.9624,0.136986,-458.943924,-458.936606,-458.935662,-458.97563,29.07,-1673.7993088391,-1684.316359679,-1693.799275687,-1557.2991254441 -gdb_108192,OCC12OCC(O1)C=C2,3.30492,1.56196,1.3748,3.1864,67.34,-0.2536,-0.0076,0.246,968.5155,0.136817,-458.945905,-458.93864,-458.937696,-458.977441,29.109,-1675.0424041681,-1685.5927129851,-1695.0756289931,-1558.435544243 -gdb_108193,CCC12CC(CO1)CO2,3.08989,1.44178,1.32634,2.2041,77.4,-0.2431,0.0864,0.3295,1084.4325,0.184264,-424.247161,-424.239163,-424.238219,-424.279533,31.838,-2000.0738684071,-2013.7190516121,-2025.5739516401,-1857.5057061341 -gdb_108194,CCC12CCC(C1)OC2,2.99738,1.3266,1.22253,1.6687,83.83,-0.2347,0.0762,0.3109,1166.0144,0.208362,-388.313435,-388.305151,-388.304207,-388.346005,33.395,-2177.9946327221,-2193.2380813501,-2206.278973388,-2022.4357791311 -gdb_108195,CCC12CCC(CC1)C2,2.89685,1.30528,1.19732,0.0624,90.89,-0.28,0.0754,0.3553,1217.2471,0.2325,-352.392494,-352.384,-352.383056,-352.425217,34.819,-2363.938099602,-2380.8275043371,-2395.054388385,-2195.360316788 -gdb_108196,CCC12CCC(CC1)O2,2.86746,1.41973,1.25572,1.2607,83.75,-0.2487,0.0749,0.3236,1147.9854,0.20852,-388.322374,-388.314048,-388.313104,-388.355097,33.456,-2183.6039356731,-2198.8210289231,-2211.861920961,-2028.1410909591 -gdb_108197,CCC12CCC(CO1)C2,2.99343,1.36822,1.26002,1.4323,84.3,-0.2337,0.0798,0.3136,1150.7035,0.208167,-388.317633,-388.309321,-388.308377,-388.350231,33.501,-2180.6289155041,-2195.8547938801,-2208.895685918,-2025.0876321651 -gdb_108198,CCC12CCC(CO1)O2,3.02897,1.48723,1.31411,1.4609,76.86,-0.2475,0.0812,0.3287,1081.9466,0.184206,-424.251494,-424.243384,-424.24244,-424.284038,32,-2002.7928649041,-2016.3677671011,-2028.222667129,-1860.3326341791 -gdb_108199,CCC12CCC(OC1)O2,3.0015,1.4431,1.27659,1.7514,76.62,-0.248,0.0766,0.3246,1099.0341,0.184503,-424.247484,-424.239421,-424.238477,-424.280013,31.855,-2000.2765538141,-2013.8809489341,-2025.735848962,-1857.8069104541 -gdb_108200,CCC12COC(C1)OC2,3.10617,1.35068,1.24666,2.6819,76.35,-0.2457,0.0717,0.3175,1115.6553,0.184488,-424.239911,-424.231897,-424.230952,-424.272448,31.717,-1995.5244281571,-2009.159571218,-2021.0138437371,-1853.059804869 -gdb_108201,CCC12COC(CO1)C2,3.09376,1.39083,1.28694,1.3481,77.23,-0.2389,0.0821,0.3211,1100.2535,0.184054,-424.236009,-424.227957,-424.227013,-424.268427,32.02,-1993.0758880391,-2006.687185758,-2018.542085786,-1850.53659118 -gdb_108202,COC12CCC(C1)OC2,3.07436,1.40865,1.28269,1.4351,76.96,-0.2388,0.0804,0.3191,1089.958,0.184417,-424.226749,-424.21869,-424.217746,-424.259182,31.883,-1987.2651546991,-2000.872059855,-2012.726959883,-1844.7352704751 -gdb_108203,COC12CCC(CC1)C2,2.96887,1.38529,1.256,1.059,83.96,-0.2398,0.0758,0.3156,1140.3589,0.208677,-388.307874,-388.29964,-388.298696,-388.340347,33.275,-2174.5050551731,-2189.779879251,-2202.820771289,-2018.885333209 -gdb_108204,COC12CCC(CC1)O2,2.95386,1.50256,1.31716,1.4482,76.83,-0.2521,0.0777,0.3298,1074.2836,0.184666,-424.241894,-424.233797,-424.232853,-424.274541,31.852,-1996.7687785041,-2010.3518383181,-2022.206738346,-1854.3731812061 -gdb_108205,COC12CCC(CO1)C2,3.07909,1.45328,1.325,1.4692,77.31,-0.2368,0.0824,0.3191,1074.7983,0.184522,-424.236539,-424.228514,-424.22757,-424.268898,31.806,-1993.4084678091,-2007.0367082711,-2018.891608299,-1850.832147919 -gdb_108206,COC12COC(C1)OC2,3.1875,1.43492,1.30789,2.0731,69.59,-0.2492,0.0701,0.3192,1040.7071,0.160567,-460.150985,-460.143226,-460.142282,-460.183266,30.191,-1803.3893299741,-1815.4067548331,-1826.0756628511,-1673.879002482 -gdb_108207,COC12COC(CO1)C2,3.18478,1.47745,1.35289,0.1947,70.33,-0.2432,0.0848,0.328,1025.6188,0.16027,-460.153004,-460.145211,-460.144266,-460.185229,30.386,-1804.6562706451,-1816.6523601981,-1827.3206407071,-1675.110802649 -gdb_108208,OCC12CC(CO1)CO2,3.14144,1.45893,1.33616,3.8285,70.01,-0.2514,0.0806,0.332,1029.8155,0.161106,-460.166745,-460.159105,-460.158161,-460.198774,30.301,-1813.2788718141,-1825.3709702441,-1836.0398782621,-1683.610412054 -gdb_108209,OCC12CCC(C1)OC2,3.04406,1.35385,1.24679,2.6445,77.04,-0.2337,0.0698,0.3034,1102.9221,0.184944,-424.235056,-424.227,-424.226056,-424.26744,32.08,-1992.4778719621,-2006.086659645,-2017.941559673,-1849.9172397971 -gdb_108210,OCC12CCC(CC1)C2,2.94081,1.3301,1.21919,1.2875,84.03,-0.2608,0.0759,0.3367,1154.5031,0.209102,-388.314204,-388.305944,-388.305,-388.346681,33.517,-2178.4771871431,-2193.7356959871,-2206.776588025,-2022.8599752151 -gdb_108211,OCC12CCC(CC1)O2,2.89638,1.45825,1.28628,2.2179,76.39,-0.2593,0.0703,0.3296,1081.5121,0.18561,-424.246862,-424.239007,-424.238062,-424.279028,31.76,-1999.8862432161,-2013.6211602081,-2025.475432727,-1857.188814089 -gdb_108212,OCC12CCC(CO1)C2,3.0319,1.39514,1.28283,2.5235,76.89,-0.2437,0.0767,0.3204,1087.9101,0.18527,-424.240785,-424.232917,-424.231973,-424.272935,31.818,-1996.0728710231,-2009.7996303981,-2021.654530426,-1853.365401752 -gdb_108213,OCC12CCC(CO1)O2,3.10618,1.50759,1.31621,3.189,69.57,-0.2586,0.0753,0.3339,1028.257,0.161259,-460.172054,-460.164428,-460.163484,-460.204043,30.29,-1816.6103170951,-1828.7112006511,-1839.380108669,-1686.9167569751 -gdb_108214,OCC12CCC(OC1)O2,3.0353,1.48151,1.30512,2.1092,69.3,-0.2529,0.0728,0.3258,1034.1438,0.161578,-460.170924,-460.163336,-460.162392,-460.202882,30.164,-1815.9012319251,-1828.0259608231,-1838.6948688411,-1686.188219026 -gdb_108215,OCC12COC(C1)OC2,3.15697,1.37989,1.27291,3.7775,69.64,-0.2448,0.0614,0.3062,1052.4574,0.161185,-460.161269,-460.15353,-460.152586,-460.193451,30.357,-1809.8426325301,-1821.872607569,-1832.541515587,-1680.270181647 -gdb_108216,OCC12COC(CO1)C2,3.13644,1.4172,1.30937,2.116,69.93,-0.2465,0.0783,0.3248,1038.6217,0.16111,-460.15866,-460.151027,-460.150082,-460.190679,30.359,-1808.2054615491,-1820.301952542,-1830.970233051,-1678.530726699 -gdb_108217,CC12CCC1(CO)C2O,2.20722,1.47738,1.16157,3.0024,78.92,-0.2356,0.0593,0.2948,1172.4965,0.181407,-424.192186,-424.182548,-424.181603,-424.226422,36.47,-1965.5765611321,-1978.1926295771,-1990.046902096,-1824.1780756351 -gdb_108218,CC12COC1(CO)C2O,2.25862,1.53647,1.1862,1.0155,71.57,-0.226,0.0503,0.2763,1118.0503,0.157681,-460.10937,-460.100211,-460.099267,-460.142986,34.546,-1777.2755429391,-1788.414455198,-1799.083363216,-1648.602939962 -gdb_108219,CC12OCC1(CO)C2O,2.31336,1.45426,1.15804,2.217,71.6,-0.2248,0.0514,0.2762,1136.5932,0.15722,-460.108756,-460.099306,-460.098362,-460.14321,35.007,-1776.8902524131,-1787.8465595531,-1798.5154675711,-1648.743501978 -gdb_108220,CC1C2(C)CCC12CO,1.95736,1.3776,1.2943,1.209,86.24,-0.2335,0.0703,0.3038,1217.0214,0.204663,-388.26769,-388.257652,-388.256708,-388.302038,38.038,-2149.2892335171,-2163.4320313591,-2176.472923397,-1994.8460909281 -gdb_108221,CC1C2(C)COC12CO,1.96692,1.41764,1.31075,1.2815,78.85,-0.2289,0.0639,0.2928,1174.2115,0.180558,-424.185884,-424.175997,-424.175053,-424.22045,36.526,-1961.6219994141,-1974.0818181181,-1985.936718146,-1820.4305918871 -gdb_108222,CC1C2(CO)COC12C,2.14392,1.31795,1.17227,1.652,79.09,-0.2305,0.0668,0.2973,1219.7021,0.180547,-424.18751,-424.177636,-424.176692,-424.222053,36.503,-1962.642329048,-1975.110305369,-1986.9652053971,-1821.436488814 -gdb_108223,CC1C2(O)CCC12CO,2.05024,1.33876,1.21229,0.7571,79.48,-0.2402,0.0704,0.3106,1204.4935,0.180752,-424.190362,-424.18043,-424.179486,-424.224923,36.995,-1964.4319847161,-1976.863565515,-1988.718465543,-1823.237439644 -gdb_108224,CC1C2(O)COC12CO,2.14337,1.36028,1.21481,2.4188,71.89,-0.2329,0.0583,0.2912,1160.2693,0.157013,-460.108492,-460.0989,-460.097956,-460.143004,35.259,-1776.7245900371,-1787.591790899,-1798.260698917,-1648.6142351241 -gdb_108225,CCC12CCC1(C)C2C,2.04128,1.42235,1.117,0.3046,93.61,-0.2312,0.0819,0.3131,1299.9477,0.227776,-352.34584,-352.335439,-352.334495,-352.380708,39.439,-2334.6622947161,-2350.3550397881,-2364.581923836,-2167.4305187071 -gdb_108226,CCC12CCC1(C)C2O,2.11743,1.44866,1.12909,1.2126,86.49,-0.2292,0.0604,0.2895,1245.7392,0.204156,-388.270265,-388.260162,-388.259218,-388.304851,38.207,-2150.9050691921,-2165.0070789491,-2178.047970987,-1996.6112737451 -gdb_108227,CCC12CCC1(O)C2C,2.07961,1.4578,1.12777,1.0503,86.28,-0.2355,0.0719,0.3074,1246.504,0.204302,-388.270562,-388.260482,-388.259538,-388.305152,38.167,-2151.091439365,-2165.2078818291,-2178.248773867,-1996.8001539541 -gdb_108228,CCC12CCC1(O)C2O,2.16633,1.48056,1.13314,1.9844,79.15,-0.2294,0.0596,0.2891,1195.7078,0.181029,-424.194038,-424.184449,-424.183504,-424.228144,36.547,-1966.7387078,-1979.3855241861,-1991.2397967051,-1825.2586461331 -gdb_108229,CCC12COC1(C)C2C,2.12365,1.41633,1.11124,1.8359,86.22,-0.219,0.0719,0.2908,1263.696,0.203809,-388.264095,-388.253977,-388.253033,-388.298815,37.894,-2147.033338662,-2161.1259357841,-2174.166827822,-1992.823629421 -gdb_108230,CCC12COC1(C)C2O,2.20851,1.4406,1.13137,0.943,79.1,-0.2168,0.064,0.2808,1206.7925,0.18025,-424.187186,-424.177364,-424.176419,-424.221658,36.619,-1962.4390161321,-1974.939622921,-1986.7938954401,-1821.188622759 -gdb_108231,CCC12OCC1(C)C2C,2.10152,1.454,1.13027,1.7414,86.46,-0.2194,0.0788,0.2982,1254.0084,0.203754,-388.264612,-388.254446,-388.253502,-388.29936,37.934,-2147.357760815,-2161.420237505,-2174.461129543,-1993.165621826 -gdb_108232,CCC12OCC1(C)C2O,2.1743,1.47204,1.14353,0.8203,79.27,-0.2171,0.059,0.2761,1201.7344,0.180267,-424.187434,-424.177589,-424.176645,-424.221839,36.626,-1962.5946383641,-1975.080812446,-1986.935712474,-1821.302201888 -gdb_108233,CCC12OCC1(O)C2C,2.14282,1.48559,1.1387,2.0476,79.24,-0.2218,0.0626,0.2844,1201.828,0.18011,-424.18719,-424.177292,-424.176348,-424.221737,36.747,-1962.4415261681,-1974.8944422731,-1986.749342301,-1821.23819597 -gdb_108234,CCC12OCC1(O)C2O,2.23059,1.50131,1.14812,2.509,72.19,-0.2206,0.0442,0.2648,1151.3547,0.156949,-460.107821,-460.098431,-460.097486,-460.141821,35.08,-1776.3035314981,-1787.2974891781,-1797.9657696871,-1647.871891977 -gdb_108235,CN1C2(C)CCC12CO,2.03429,1.45685,1.3701,2.5796,83.06,-0.2421,0.0828,0.3249,1154.8599,0.193238,-404.309725,-404.300128,-404.299184,-404.343494,36.635,-2027.0624029881,-2040.592752046,-2053.040648079,-1878.6333066551 -gdb_108236,COC12CCC1(C)C2C,2.08281,1.54554,1.18754,0.7822,86.81,-0.2298,0.0861,0.3159,1212.3019,0.203937,-388.260805,-388.25068,-388.249736,-388.295286,37.813,-2144.9688340521,-2159.0570386111,-2172.097930649,-1990.60915016 -gdb_108237,COC12CCC1(C)C2O,2.1825,1.56911,1.19281,1.9414,79.57,-0.2268,0.0774,0.3042,1160.4267,0.180632,-424.184038,-424.17434,-424.173395,-424.218143,36.305,-1960.4636178001,-1973.042035705,-1984.896308224,-1818.982928624 -gdb_108238,COC12CCC1(O)C2C,2.16883,1.55914,1.17038,2.0654,79.54,-0.2195,0.0664,0.2859,1169.4593,0.179835,-424.182584,-424.172439,-424.171495,-424.217639,36.818,-1959.5512197141,-1971.849141096,-1983.704041124,-1818.666664088 -gdb_108239,COC12CCC1(O)C2O,2.28651,1.5916,1.17167,2.5971,72.4,-0.2207,0.0644,0.2851,1116.9044,0.157544,-460.108284,-460.099199,-460.098255,-460.141779,34.409,-1776.5940681651,-1787.7794160901,-1798.448324108,-1647.845536599 -gdb_108240,COC12COC1(C)C2C,2.17728,1.5317,1.18077,1.9206,79.53,-0.2234,0.0702,0.2936,1176.3813,0.179705,-424.176652,-424.166701,-424.165757,-424.211127,36.41,-1955.828836326,-1968.2484944541,-1980.103394482,-1814.58032548 -gdb_108241,COC12COC1(C)C2O,2.27595,1.5544,1.19031,2.6321,72.32,-0.2196,0.0558,0.2754,1124.1097,0.156321,-460.097601,-460.088031,-460.087087,-460.131797,34.977,-1769.8903895181,-1780.771395578,-1791.440303596,-1641.581741761 -gdb_108242,OCC12CCC1(O)C2O,2.26527,1.5262,1.17777,3.5862,71.38,-0.2424,0.0484,0.2908,1114.9822,0.158286,-460.115436,-460.106389,-460.105445,-460.148973,34.666,-1781.0820125331,-1792.2912058001,-1802.960113818,-1652.359836345 -gdb_108243,OCC12NCC1(O)C2O,2.2286,1.4878,1.14573,3.8295,68.56,-0.2187,0.0458,0.2645,1120.9895,0.146782,-476.151111,-476.142044,-476.141099,-476.184831,34.135,-1654.8642247641,-1665.1716875981,-1675.246972102,-1532.63425669 -gdb_108244,OCC12OCC1(O)C2O,2.27788,1.54388,1.16587,3.7143,64.51,-0.2266,0.0311,0.2577,1085.4832,0.13353,-496.026298,-496.017172,-496.016228,-496.06043,33.711,-1588.8138824421,-1598.1957695011,-1607.678685509,-1473.5800122091 -gdb_108245,CC12CCC1(CO)CC2,2.36059,1.29323,1.2817,1.4014,85.15,-0.2568,0.0703,0.3271,1194.1746,0.205037,-388.267902,-388.258236,-388.257292,-388.303026,36.695,-2149.4222654251,-2163.7984966151,-2176.839388653,-1995.4660698201 -gdb_108246,CC12CCC1(CO)CO2,2.48457,1.31166,1.272,2.4837,78.1,-0.2358,0.0609,0.2967,1152.5265,0.181261,-424.194523,-424.185168,-424.184224,-424.228681,35.108,-1967.0430496651,-1979.8367031571,-1991.691603185,-1825.5956184661 -gdb_108247,CC12CCC1(CO)OC2,2.48361,1.33806,1.29772,2.5845,77.76,-0.2429,0.0576,0.3005,1141.1845,0.181789,-424.196426,-424.187272,-424.186327,-424.230384,34.713,-1968.237199292,-1981.1569820931,-1993.0112546121,-1826.6642662931 -gdb_108248,CC12CNC1(CO)CO2,2.56196,1.31514,1.29557,1.2307,74.42,-0.2314,0.0539,0.2853,1123.2699,0.170677,-440.238141,-440.229192,-440.228248,-440.271837,33.819,-1845.809565883,-1857.9688077761,-1869.230711799,-1710.449599493 -gdb_108249,CC12COC1(CO)CN2,2.5716,1.33016,1.30101,2.7296,74.36,-0.2241,0.055,0.2791,1119.7478,0.170493,-440.235294,-440.2263,-440.225356,-440.268951,34.071,-1844.0230477601,-1856.154051748,-1867.415955771,-1708.638608519 -gdb_108250,CC12COC1(CO)CO2,2.63454,1.32395,1.29995,1.9115,70.84,-0.2487,0.0464,0.2952,1103.9848,0.157796,-460.119702,-460.110803,-460.109858,-460.153391,33.183,-1783.7589659271,-1795.061030526,-1805.729311035,-1655.132171107 -gdb_108251,CCC12CCC1(C)CC2,2.3303,1.27965,1.26817,0.148,92.06,-0.2496,0.0789,0.3285,1251.1821,0.228413,-352.348029,-352.338122,-352.337178,-352.384489,38.005,-2336.035911917,-2352.0386464351,-2366.265530483,-2169.803130236 -gdb_108252,CCC12CCC1(C)CO2,2.43753,1.31968,1.28891,1.6455,85.14,-0.2351,0.074,0.3091,1199.4727,0.204686,-388.275301,-388.265727,-388.264783,-388.309498,36.433,-2154.0652045161,-2168.4991665341,-2181.540058572,-1999.5273080681 -gdb_108253,CCC12CCC1(C)OC2,2.4505,1.29755,1.25911,1.754,84.92,-0.2348,0.0711,0.3059,1209.6765,0.204639,-388.274876,-388.265303,-388.264359,-388.309084,36.444,-2153.7985131911,-2168.2331027181,-2181.273994756,-1999.2675193421 -gdb_108254,CCC12CCC1(O)CC2,2.36569,1.30541,1.28626,1.1367,84.96,-0.2424,0.0766,0.319,1199.8104,0.204741,-388.274948,-388.265216,-388.264272,-388.310026,36.999,-2153.8436938391,-2168.1785094351,-2181.219401473,-1999.8586328201 -gdb_108255,CCC12CCC1(O)CO2,2.47686,1.33786,1.30738,2.1747,78.1,-0.237,0.0609,0.2979,1149.9033,0.180784,-424.200205,-424.190685,-424.18974,-424.234638,35.474,-1970.6085558031,-1983.2986703101,-1995.152942829,-1829.3336895791 -gdb_108256,CCC12COC1(C)CO2,2.58024,1.31302,1.2912,1.6315,78.09,-0.2397,0.061,0.3006,1160.9475,0.180755,-424.19929,-424.189976,-424.189032,-424.233255,34.855,-1970.0343850681,-1982.853766429,-1994.708666457,-1828.465844632 -gdb_108257,COC12CCC1(C)CC2,2.34077,1.37473,1.36095,0.8805,85.44,-0.2352,0.0871,0.3223,1168.8147,0.204464,-388.265998,-388.256288,-388.255343,-388.301904,36.516,-2148.2274882891,-2162.576109083,-2175.616373612,-1994.762004722 -gdb_108258,COC12CCC1(C)OC2,2.46083,1.39231,1.34933,1.9343,78.39,-0.2369,0.0662,0.3031,1128.5259,0.180507,-424.19064,-424.181208,-424.180264,-424.224856,35.006,-1964.606432218,-1977.3517675171,-1989.206667545,-1823.195396541 -gdb_108259,COC12CCC1(O)CC2,2.41254,1.38958,1.36084,1.8573,78.46,-0.2302,0.0756,0.3059,1124.5137,0.180648,-424.188684,-424.179192,-424.178248,-424.22311,35.522,-1963.3790246141,-1976.086709373,-1987.941609401,-1822.0997658271 -gdb_108260,OCC12CCC1(O)CC2,2.39567,1.32035,1.30106,1.0897,78,-0.2428,0.0684,0.3112,1142.6038,0.181286,-424.195072,-424.185503,-424.184559,-424.230211,35.717,-1967.3875521061,-1980.0469186721,-1991.9018187,-1826.555707236 -gdb_108261,OCC12CCC1(O)CO2,2.54819,1.34186,1.28775,2.5102,70.74,-0.2462,0.048,0.2942,1100.9684,0.158197,-460.122396,-460.113515,-460.112571,-460.156204,33.522,-1785.4494751731,-1796.762834934,-1807.431742952,-1656.8973539241 -gdb_108262,CCC12CCC1=CCC2,2.28086,1.5991,1.15092,0.3665,91.82,-0.2191,0.0242,0.2434,1190.79,0.206963,-351.14795,-351.139239,-351.138294,-351.180899,34.693,-2210.82715862,-2225.8032884141,-2238.843552943,-2055.7621546121 -gdb_108263,CCC12CCC1=CCO2,2.38421,1.67747,1.1908,1.2835,84.97,-0.224,0.0093,0.2333,1128.3187,0.18277,-387.069399,-387.060905,-387.059961,-387.102236,33.213,-2025.202466312,-2038.5370325621,-2050.39193259,-1883.1821193961 -gdb_108264,CCC12CCC=C1CO2,2.46393,1.6071,1.17813,1.3496,84.39,-0.2331,0.0074,0.2405,1137.1601,0.183081,-387.066343,-387.057892,-387.056947,-387.0991,33.102,-2023.2847988081,-2036.6463479451,-2048.500620464,-1881.2142511721 -gdb_108265,CCC12COC1=NCC2,2.38162,1.64391,1.36156,3.7393,78.45,-0.2432,0.0155,0.2587,1062.1204,0.172147,-403.129014,-403.120778,-403.119834,-403.161721,31.871,-1914.0072440031,-1926.614527322,-1937.876431345,-1778.282694884 -gdb_108266,CNC12COC1=NCC2,2.36226,1.7265,1.39963,3.079,75.2,-0.2207,0.0078,0.2285,1023.6104,0.160871,-419.163969,-419.15586,-419.154916,-419.19647,31.298,-1787.337649754,-1799.135446463,-1809.804354481,-1657.861207748 -gdb_108267,COC12CCC1=CCC2,2.32814,1.71731,1.21601,1.2751,85.49,-0.2288,0.0162,0.245,1116.6745,0.182834,-387.063748,-387.055217,-387.054273,-387.096644,33.196,-2021.656412953,-2034.9677613701,-2046.822661398,-1879.673089068 -gdb_108268,COC12CNC1=NCC2,2.36789,1.75709,1.41918,2.1412,76.44,-0.2243,0.0102,0.2345,1013.9318,0.160513,-419.167993,-419.159816,-419.158871,-419.200562,31.396,-1789.8627459701,-1801.617872067,-1812.286152576,-1660.428974576 -gdb_108269,COC12COC1=NCC2,2.36311,1.79001,1.43998,2.6706,72,-0.2434,-0.0009,0.2425,990.8988,0.147947,-439.041378,-439.033351,-439.032407,-439.07385,30.451,-1722.6816324301,-1733.642332133,-1743.718244146,-1599.924556796 -gdb_108270,OCC12CCC1=CCC2,2.31572,1.63261,1.16767,1.0525,84.85,-0.2213,0.0215,0.2429,1131.5032,0.183556,-387.069876,-387.061384,-387.06044,-387.102713,33.364,-2025.5017881051,-2038.837609373,-2050.692509401,-1883.4814411891 -gdb_108271,OCC12CCC1=CCO2,2.39593,1.722,1.20587,2.2965,77.65,-0.2299,0.0011,0.231,1070.0586,0.159822,-422.992428,-422.984325,-422.983381,-423.025056,31.503,-1840.5692382241,-1852.371427496,-1863.040335514,-1711.532680027 -gdb_108272,OCC12CCC=C1CO2,2.5419,1.62227,1.19201,2.3509,77.18,-0.2375,-0.0014,0.2361,1078.9768,0.160128,-422.98942,-422.981391,-422.980446,-423.021936,31.342,-1838.6816911521,-1850.5303160901,-1861.198596599,-1709.5748519471 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-gdb_108277,CCC12CCC1C(=O)N2,2.78995,1.32485,1.05615,3.9401,79.33,-0.2392,0.0299,0.2691,1204.8314,0.171281,-403.167086,-403.158417,-403.157473,-403.200434,33.181,-1937.8977666511,-1950.2333385731,-1961.495242596,-1802.5754508011 -gdb_108278,CCC12CCC1C(=O)O2,2.69037,1.4085,1.09131,4.2913,75.17,-0.2665,0.0113,0.2778,1164.7854,0.159126,-423.05157,-423.043135,-423.042191,-423.084785,31.858,-1877.6813755021,-1889.2752317861,-1899.944139804,-1749.0131650881 -gdb_108279,CCC12CCN1C(=O)C2,3.03779,1.29632,1.06655,3.8426,78.91,-0.2371,-0.0005,0.2366,1193.6775,0.170847,-403.149744,-403.141137,-403.140193,-403.182991,32.838,-1927.015505573,-1939.3899830531,-1950.651887076,-1791.6298113141 -gdb_108280,CCC12CNC1C(=N)O2,2.70829,1.41815,1.08852,3.8379,76.98,-0.2336,0.0198,0.2534,1165.8092,0.159551,-419.178796,-419.170266,-419.169322,-419.212085,32.343,-1796.641725697,-1808.1753411171,-1818.8442491351,-1667.6597607831 -gdb_108281,CCC12CNC1C(=O)O2,2.73337,1.41632,1.09045,5.1699,71.61,-0.2374,0.0033,0.2407,1144.8002,0.147597,-439.08271,-439.074355,-439.073411,-439.115864,31.306,-1748.6178344181,-1759.3727111691,-1769.4486231821,-1626.288719922 -gdb_108282,CCC12COC1C(=N)N2,2.90956,1.32642,1.06007,4.3066,77.8,-0.2336,0.0159,0.2495,1186.7487,0.159402,-419.175009,-419.166454,-419.16551,-419.208282,32.477,-1794.2653491141,-1805.783276809,-1816.452184827,-1665.273344056 -gdb_108283,CCC12COC1C(=N)O2,2.78191,1.40979,1.09232,3.6117,73.53,-0.2589,0.0043,0.2632,1147.7129,0.147118,-439.059737,-439.051387,-439.050443,-439.092943,31.214,-1734.2020701611,-1744.960084457,-1755.03599647,-1611.905586133 -gdb_108284,CCC12COC1C(=O)C2,2.88384,1.27944,1.03688,3.9425,75.47,-0.2337,-0.0345,0.1991,1201.3574,0.15789,-423.007993,-422.999318,-422.998373,-423.041645,32.354,-1850.3364158091,-1861.7796699331,-1872.4479504421,-1721.942426828 -gdb_108285,CCC12COC1C(=O)N2,2.89118,1.33154,1.05917,4.788,72.35,-0.2374,0.0084,0.2458,1166.7142,0.147364,-439.080148,-439.071739,-439.070795,-439.113362,31.496,-1747.0101563601,-1757.731147625,-1767.807059638,-1624.718692404 -gdb_108286,CCC12COC1C(=O)O2,2.79929,1.40951,1.09409,4.4792,68.18,-0.2595,-0.0129,0.2466,1127.0791,0.135137,-458.962614,-458.95443,-458.953486,-458.995708,30.191,-1685.5274520491,-1695.501080095,-1704.9839961031,-1569.898251146 -gdb_108287,COC12CCC1C(=O)C2,2.84892,1.35055,1.07826,3.2707,75.92,-0.2382,-0.0202,0.218,1163.545,0.157618,-423.008972,-423.000265,-422.999321,-423.042699,32.591,-1850.9507471201,-1862.3739209561,-1873.042828974,-1722.6038213141 -gdb_108288,COC12CNC1C(=O)C2,2.85513,1.37259,1.08516,3.7927,72.4,-0.2232,-0.022,0.2012,1139.5093,0.146252,-439.042149,-439.03356,-439.032616,-439.075554,32.02,-1723.165441869,-1733.773481514,-1743.849393527,-1600.9938321321 -gdb_108289,COC12COC1C(=O)C2,2.98242,1.35483,1.08658,4.1223,68.91,-0.238,-0.0379,0.2,1122.9299,0.133743,-458.921381,-458.912921,-458.911977,-458.954832,30.903,-1659.6533734521,-1669.453809014,-1678.936725022,-1544.2481932621 -gdb_108290,OCC12CC(=O)C1CO2,3.14724,1.27627,1.06206,2.0389,68.38,-0.2512,-0.0335,0.2177,1131.1497,0.134724,-458.938281,-458.930005,-458.929061,-458.971614,30.848,-1670.2582755521,-1680.1741727701,-1689.657088778,-1554.7790493 -gdb_108291,OCC12CCC1C(=N)O2,2.68073,1.43341,1.09799,1.433,73.21,-0.2607,0.0207,0.2814,1128.3683,0.147919,-439.067447,-439.059181,-439.058237,-439.100605,31.368,-1739.0401645511,-1749.8508896031,-1759.926801616,-1616.7135600911 -gdb_108292,OCC12CCC1C(=O)C2,2.78498,1.29375,1.0393,3.4886,75.73,-0.2361,-0.0181,0.2179,1183.5195,0.158222,-423.013426,-423.00468,-423.003736,-423.047433,32.745,-1853.7456722061,-1865.144373191,-1875.813281209,-1725.57444892 -gdb_108293,OCC12CCC1C(=O)N2,2.79767,1.33941,1.06002,2.2948,72.11,-0.2471,0.0203,0.2673,1149.9323,0.148014,-439.086919,-439.078498,-439.077553,-439.120266,31.772,-1751.2590197991,-1761.9724809561,-1772.04776546,-1629.0510145401 -gdb_108294,OCC12CCC1C(=O)O2,2.69714,1.4336,1.09958,3.0567,68.02,-0.2746,0.003,0.2776,1107.653,0.135945,-458.971929,-458.963829,-458.962884,-459.004998,30.318,-1691.3726983841,-1701.3990371861,-1710.881325685,-1575.7278097561 -gdb_108295,OCC12CCN1C(=O)C2,3.08664,1.30925,1.07671,3.8662,71.99,-0.2396,-0.0021,0.2374,1135.6142,0.147294,-439.069229,-439.060771,-439.059827,-439.102577,31.583,-1740.1583855891,-1750.8486289131,-1760.924540926,-1617.9510078391 -gdb_108296,OCC12CNC1C(=N)O2,2.70683,1.44752,1.09768,2.2545,69.8,-0.2377,0.0124,0.2501,1107.7602,0.136439,-455.098945,-455.090782,-455.089837,-455.131999,30.772,-1610.2012716891,-1620.187449915,-1629.669738414,-1494.18678026 -gdb_108297,OCC12CNC1C(=O)N2,2.82776,1.34989,1.05807,3.1329,68.7,-0.2262,0.0153,0.2415,1130.6875,0.136451,-455.118964,-455.1106,-455.109655,-455.152275,31.297,-1622.7633743601,-1632.623423277,-1642.105711776,-1506.910152744 -gdb_108298,OCC12CNC1C(=O)O2,2.74224,1.44064,1.0983,3.8375,64.54,-0.2422,-0.0046,0.2376,1087.916,0.124424,-475.002842,-474.994829,-474.993885,-475.035832,29.761,-1562.1667127571,-1571.358464589,-1580.248384592,-1452.8496248851 -gdb_108299,OCC12COC1C(=N)N2,2.87777,1.35436,1.06619,3.03,70.55,-0.2419,0.0067,0.2486,1129.2538,0.136214,-455.094591,-455.086321,-455.085376,-455.127853,30.976,-1607.4690975031,-1617.388132266,-1626.870420765,-1491.585127946 -gdb_108300,OCC12COC1C(=N)O2,2.7933,1.43248,1.0997,2.0495,66.39,-0.2658,-0.003,0.2628,1090.8771,0.12399,-474.979309,-474.971321,-474.970376,-475.012257,29.667,-1547.3995434601,-1556.606983017,-1565.496275511,-1438.05610021 -gdb_108301,OCC12COC1C(=O)C2,2.91754,1.29706,1.04701,4.3922,68.76,-0.2345,-0.0353,0.1993,1142.326,0.134455,-458.927951,-458.919491,-458.918547,-458.961591,31.011,-1663.7761075821,-1673.576543144,-1683.059459152,-1548.489526593 -gdb_108302,OCC12COC1C(=O)N2,2.90551,1.34449,1.06223,3.3779,65.28,-0.2442,-0.0002,0.2441,1112.1952,0.124036,-474.999297,-474.991114,-474.99017,-475.032517,30.134,-1559.9421933521,-1569.027268654,-1577.917188657,-1450.76943255 -gdb_108303,OCC12COC1C(=O)O2,2.81916,1.4287,1.10057,2.9056,61.15,-0.2664,-0.0207,0.2457,1071.0922,0.111973,-494.88214,-494.874305,-494.873361,-494.915027,28.651,-1498.6960599341,-1507.110955624,-1515.4078796221,-1396.0519027681 -gdb_108304,CC1CC2(CO)CCC12,2.82493,1.20734,1.00384,1.4051,85.56,-0.2574,0.0711,0.3285,1297.8246,0.205584,-388.264419,-388.254942,-388.253998,-388.298762,36.228,-2147.236651578,-2161.7314819691,-2174.772374007,-1992.7903714441 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-gdb_108321,COC12CCC1C(C)C2,2.87934,1.26032,1.04001,0.8998,85.72,-0.2358,0.0821,0.3179,1277.0567,0.205073,-388.261093,-388.25168,-388.250736,-388.295149,36.043,-2145.1495566441,-2159.6845476111,-2172.725439649,-1990.523181427 -gdb_108322,COC12CCC1C(O)C2,3.00255,1.26639,1.05502,1.7108,78.46,-0.2349,0.0696,0.3045,1213.9724,0.181571,-424.186973,-424.177831,-424.176887,-424.220763,34.795,-1962.3053567151,-1975.2326696241,-1987.087569652,-1820.627002204 -gdb_108323,COC12CCC1N(C)C2,2.94634,1.2995,1.0647,1.5524,83.07,-0.2006,0.0774,0.278,1237.1318,0.193208,-404.295905,-404.286594,-404.28565,-404.329806,35.098,-2018.3902286081,-2032.10004524,-2044.547941273,-1870.0439634631 -gdb_108324,COC12COC1C(C)C2,3.10889,1.26722,1.06624,2.0161,78.52,-0.2388,0.0612,0.3,1221.1313,0.181354,-424.183226,-424.174074,-424.173129,-424.217126,34.234,-1959.954080492,-1972.8751183111,-1984.72939083,-1818.3447519711 -gdb_108325,COC12COC1C(O)C2,3.13901,1.27397,1.06556,3.2033,71.56,-0.24,0.0517,0.2916,1172.874,0.157527,-460.102432,-460.093433,-460.092489,-460.136434,33.117,-1772.9218854971,-1784.161199196,-1794.8301072141,-1644.4915009941 -gdb_108326,OCC12CC(O)C1CO2,3.22427,1.23445,1.08223,1.3441,70.44,-0.2495,0.0554,0.3049,1158.0555,0.158788,-460.117634,-460.108901,-460.107957,-460.15209,32.864,-1782.4612773151,-1793.8675084081,-1804.536416426,-1654.315781898 -gdb_108327,OCC12CCC1C(O)C2,2.85147,1.20814,1.0029,2.2947,77.55,-0.2549,0.0608,0.3157,1244.4794,0.182283,-424.191099,-424.18195,-424.181006,-424.225042,34.963,-1964.8944588491,-1977.8173791951,-1989.672279223,-1823.312113215 -gdb_108328,OCC12COC1C(O)C2,3.22339,1.20626,1.03773,1.6419,70.56,-0.2515,0.0479,0.2994,1181.6587,0.159168,-460.11593,-460.107372,-460.106428,-460.14941,32.511,-1781.3920019791,-1792.908047147,-1803.5769551651,-1652.634057778 -gdb_108329,CCC12CCC1C1CC21,2.43248,1.5973,1.26879,0.2588,88.08,-0.2296,0.0848,0.3145,1135.9008,0.206724,-351.10849,-351.100102,-351.099158,-351.141005,34.207,-2186.0656534801,-2201.2444686811,-2214.285360719,-2030.7283105661 -gdb_108330,CCC12CCC1C1NC21,2.6574,1.48658,1.23418,1.5712,85.17,-0.2212,0.0797,0.301,1137.8962,0.195151,-367.150387,-367.142067,-367.141123,-367.182922,33.488,-2063.7522267091,-2078.0845322691,-2090.532428302,-1914.8048079421 -gdb_108331,CCC12CCC1C1OC21,2.70492,1.4879,1.24155,1.7872,81.07,-0.2502,0.0718,0.3219,1117.3305,0.182275,-387.035095,-387.026794,-387.02585,-387.067777,32.796,-2003.6763975761,-2017.1320730631,-2028.986973091,-1861.5587867651 -gdb_108332,CCC12CCC1N1CC21,2.51315,1.60316,1.27441,1.6597,84.46,-0.2175,0.0752,0.2927,1113.0709,0.195033,-367.146028,-367.137741,-367.136797,-367.178536,33.386,-2061.0169149781,-2075.3699283351,-2087.817824368,-1912.0525534681 -gdb_108333,CCC12COC1C1CC21,2.5562,1.60743,1.2799,1.9629,80.72,-0.243,0.0676,0.3106,1090.7871,0.182975,-387.03194,-387.023796,-387.022852,-387.064414,32.441,-2001.6966066811,-2015.2508010811,-2027.105701109,-1859.448473998 -gdb_108334,CCC12COC1C1CN21,2.72161,1.55757,1.27833,0.6143,77.65,-0.2305,0.0493,0.2798,1076.9531,0.17117,-403.071807,-403.063795,-403.062851,-403.104158,31.652,-1878.10933664,-1890.8571819751,-1902.119085998,-1742.161394317 -gdb_108335,CCC12COC1C1NC21,2.58847,1.60717,1.28875,3.104,77.56,-0.2278,0.0643,0.2922,1070.5194,0.171413,-403.067583,-403.059563,-403.058619,-403.100007,31.67,-1875.4587386241,-1888.2015638871,-1899.46346791,-1739.556604458 -gdb_108336,CCC12COC1C1OC21,2.63488,1.60799,1.29699,3.0527,73.48,-0.2421,0.0536,0.2958,1050.2945,0.158668,-422.951376,-422.943452,-422.942508,-422.983752,30.9,-1814.8087387561,-1826.723252139,-1837.392160157,-1685.614048291 -gdb_108337,CCC12OCC1C1CC21,2.55684,1.62064,1.29504,1.7462,80.88,-0.2399,0.0733,0.3132,1087.6496,0.182847,-387.036377,-387.028201,-387.027257,-387.068919,32.57,-2004.4808641141,-2018.0149782261,-2029.869878254,-1862.275402043 -gdb_108338,CCC12OCC1C1NC21,2.60522,1.63652,1.30135,2.9426,77.7,-0.2264,0.0693,0.2957,1063.6776,0.171323,-403.07203,-403.064013,-403.063069,-403.10441,31.782,-1878.2492711471,-1890.993978937,-1902.25588296,-1742.319526585 -gdb_108339,CCC12OCC1C1OC21,2.86708,1.52975,1.28877,2.7634,74.16,-0.2409,0.0558,0.2967,1059.4237,0.158524,-422.957441,-422.949467,-422.948523,-422.989885,31.043,-1818.6145808411,-1830.4977187741,-1841.166626792,-1689.462560988 -gdb_108340,CCC12OCC1N1CC21,2.63984,1.62447,1.29816,0.7909,77.36,-0.2281,0.0561,0.2842,1066.4029,0.171089,-403.072153,-403.06409,-403.063146,-403.104665,31.746,-1878.3264547541,-1891.0422971301,-1902.304201153,-1742.47954138 -gdb_108341,CNC12COC1C1NC21,2.64198,1.65174,1.31756,2.959,74.56,-0.2142,0.0622,0.2765,1033.8509,0.160089,-419.104716,-419.096822,-419.095878,-419.136959,31.083,-1750.155858977,-1762.088570121,-1772.757478139,-1620.517519649 -gdb_108342,COC12CCC1C1CC21,2.50363,1.68227,1.32686,1.1884,81.18,-0.2234,0.0787,0.3021,1066.7017,0.182771,-387.024539,-387.016378,-387.015433,-387.056955,32.672,-1997.0524125721,-2010.595939319,-2022.450211838,-1854.7678843671 -gdb_108343,COC12CCC1C1NC21,2.72367,1.58678,1.29689,1.4593,78.34,-0.225,0.0713,0.2963,1063.4283,0.171187,-403.06536,-403.057285,-403.056341,-403.097664,31.983,-1874.0637861171,-1886.7720983851,-1898.034002408,-1738.0863508711 -gdb_108344,COC12CCC1C1OC21,2.77181,1.58792,1.30437,1.0772,74.29,-0.2412,0.0717,0.313,1043.3005,0.158344,-422.949432,-422.941383,-422.940439,-422.981846,31.28,-1813.5888612601,-1825.4249360181,-1836.093844036,-1684.4180161371 -gdb_108345,COC12CCC1N1CC21,2.58818,1.68742,1.33336,0.5386,77.62,-0.2192,0.0707,0.2899,1043.8362,0.171003,-403.061503,-403.053418,-403.052474,-403.093985,31.879,-1871.6434839041,-1884.3455210821,-1895.607425105,-1735.7777452601 -gdb_108346,COC12COC1C1CC21,2.63512,1.69116,1.33678,2.2447,73.93,-0.2371,0.0619,0.299,1023.0661,0.159004,-422.946043,-422.938143,-422.937198,-422.978337,30.91,-1811.462233259,-1823.391806858,-1834.060087367,-1682.2160870561 -gdb_108347,COC12COC1C1NC21,2.66871,1.69136,1.34836,3.6099,70.82,-0.2329,0.0565,0.2894,1002.4849,0.147321,-438.980833,-438.97303,-438.972086,-439.013098,30.2,-1684.6891000251,-1695.790361744,-1705.866273757,-1561.8021300281 -gdb_108348,COC12COC1C1OC21,2.71662,1.69287,1.35709,3.279,66.78,-0.2397,0.0485,0.2883,982.3861,0.134515,-458.863914,-458.856175,-458.855231,-458.896201,29.463,-1623.5923137491,-1633.8451833001,-1643.3280993081,-1507.4567130831 -gdb_108349,OCC12CCC1C1CC21,2.46496,1.6385,1.28845,1.3566,81.38,-0.2272,0.0739,0.3011,1078.9267,0.183216,-387.029907,-387.021719,-387.020775,-387.062302,32.934,-2000.420880884,-2013.9474648881,-2025.802364916,-1858.12317499 -gdb_108350,OCC12CCC1C1CN21,2.60106,1.60497,1.28938,2.6434,77.68,-0.2312,0.0636,0.2948,1057.5052,0.172225,-403.073546,-403.065744,-403.0648,-403.105643,31.562,-1879.2005747911,-1892.080197016,-1903.342101039,-1743.0932451821 -gdb_108351,OCC12CCC1C1NC21,2.67708,1.50487,1.24177,0.9065,77.87,-0.2254,0.0647,0.2901,1083.3964,0.171913,-403.072116,-403.06405,-403.063106,-403.104587,32.082,-1878.3032369211,-1891.0171967701,-1902.279100793,-1742.430595678 -gdb_108352,OCC12CCC1C1OC21,2.7267,1.50571,1.249,1.5964,73.84,-0.2533,0.0572,0.3104,1063.0994,0.159081,-422.95634,-422.948326,-422.947382,-422.988858,31.369,-1817.9236934321,-1829.7817310051,-1840.450639023,-1688.818109245 -gdb_108353,OCC12CCC1N1CC21,2.5397,1.63495,1.28466,2.0915,77.23,-0.2235,0.0644,0.2879,1058.2199,0.171702,-403.068515,-403.06051,-403.059566,-403.100747,32.027,-1876.0435770121,-1888.7958149101,-1900.057718933,-1740.0209611181 -gdb_108354,OCC12COC1C1CC21,2.58957,1.64894,1.29756,2.6098,74.09,-0.2405,0.0665,0.307,1034.6895,0.159486,-422.952621,-422.944692,-422.943747,-422.984951,31.148,-1815.5899874611,-1827.501363299,-1838.169643808,-1686.3664315821 -gdb_108355,OCC12COC1C1CN21,2.72973,1.60929,1.29749,1.4441,70.54,-0.2427,0.0404,0.2831,1015.1208,0.148383,-438.994067,-438.986519,-438.985575,-439.026091,29.812,-1692.993554131,-1704.254830645,-1714.330742658,-1569.955354465 -gdb_108356,OCC12COC1C1NC21,2.62283,1.64967,1.30702,3.3125,70.86,-0.2254,0.063,0.2884,1013.9017,0.147897,-438.988726,-438.980916,-438.979972,-439.021006,30.391,-1689.6420285621,-1700.738897718,-1710.814809731,-1566.7644712 -gdb_108357,OCC12COC1C1OC21,2.66984,1.65366,1.31899,3.6949,66.83,-0.2414,0.0546,0.2959,992.3333,0.135155,-458.872454,-458.864729,-458.863785,-458.904728,29.611,-1628.9512406091,-1639.212895286,-1648.695811294,-1512.807482326 -gdb_108358,OCC12OCC1C1CC21,2.5901,1.65767,1.30677,1.3655,74.09,-0.2399,0.0575,0.2974,1033.9909,0.159306,-422.956013,-422.948028,-422.947084,-422.988426,31.33,-1817.718497989,-1829.594733323,-1840.263641341,-1688.547025357 -gdb_108359,OCC12OCC1C1NC21,2.64343,1.67384,1.31237,2.4504,70.87,-0.2249,0.0546,0.2795,1010.4801,0.147768,-438.991965,-438.984117,-438.983172,-439.024311,30.548,-1691.6745302131,-1702.7475540271,-1712.8228385311,-1568.8383884451 -gdb_108360,OCC12OCC1C1OC21,2.9205,1.54881,1.30492,2.8079,66.9,-0.2478,0.0451,0.2929,1002.5033,0.135585,-458.878671,-458.871104,-458.87016,-458.91086,29.342,-1632.8524640621,-1643.213265161,-1652.696181169,-1516.655367514 -gdb_108361,OCC12OCC1N1CC21,2.66414,1.64948,1.30194,1.4183,70.14,-0.2323,0.0444,0.2768,1015.2446,0.147776,-438.992154,-438.98439,-438.983446,-439.024356,30.391,-1691.7931294141,-1702.9188639841,-1712.994775997,-1568.8666263501 -gdb_108362,CC1(C)C2CCC12CO,2.23955,1.45937,1.10106,1.372,86.6,-0.2397,0.0752,0.3149,1231.5435,0.20469,-388.261927,-388.252066,-388.251121,-388.296014,37.913,-2145.6728991501,-2159.9267660851,-2172.967030614,-1991.0659767121 -gdb_108363,CC1(C)C2COC12CO,2.38919,1.46169,1.13124,1.8887,78.72,-0.237,0.0739,0.3109,1178.199,0.181007,-424.185316,-424.175864,-424.174919,-424.218996,36.079,-1961.2655743021,-1973.9983594211,-1985.85263194,-1819.5181938011 -gdb_108364,CC1(C)C2OCC12CO,2.29582,1.47851,1.10768,2.9804,79.17,-0.2245,0.0691,0.2936,1189.3216,0.180602,-424.177634,-424.167977,-424.167033,-424.211755,36.327,-1956.4450501641,-1969.049195938,-1980.904095966,-1814.974401132 -gdb_108365,CC1(C)N2CCC12CO,2.35112,1.5143,1.14557,2.0792,82.04,-0.2302,0.0766,0.3068,1177.9577,0.193573,-404.306606,-404.297133,-404.296189,-404.340323,36.705,-2025.105202417,-2038.713362591,-2051.161258624,-1876.643475616 -gdb_108366,CC1(O)C2CCC12CO,2.16088,1.58988,1.20211,2.9031,78.4,-0.2397,0.062,0.3017,1139.6899,0.181348,-424.190274,-424.180823,-424.179879,-424.224006,36.459,-1964.3767639241,-1977.1101765521,-1988.96507658,-1822.662013891 -gdb_108367,CC1(O)C2COC12CO,2.16896,1.66131,1.24007,3.9262,71.32,-0.2335,0.0563,0.2898,1086.004,0.156969,-460.107374,-460.098048,-460.097104,-460.141208,35.078,-1776.0230349751,-1787.0571532311,-1797.7260612491,-1647.4872289601 -gdb_108368,CC1(O)C2OCC12CO,2.33077,1.4926,1.1152,1.9844,71.52,-0.2267,0.0628,0.2896,1143.3141,0.15704,-460.104359,-460.095026,-460.094082,-460.138064,35.178,-1774.1310953401,-1785.1608210331,-1795.8297290511,-1645.514340664 -gdb_108369,CCC12CCC1C2(C)C,1.95945,1.53696,1.16364,0.217,93.03,-0.2376,0.0789,0.3165,1262.1183,0.22816,-352.341325,-352.331264,-352.330319,-352.375595,39.165,-2331.829091581,-2347.7351897131,-2361.961446252,-2164.22206519 -gdb_108370,CCC12CCC1C2(C)O,2.00942,1.56571,1.18308,1.194,86.03,-0.2351,0.073,0.3081,1210.5008,0.204178,-388.268215,-388.258307,-388.257362,-388.302514,38.194,-2149.6186757421,-2163.8430497541,-2176.883314283,-1995.144785212 -gdb_108371,CCC12COC1C2(C)C,2.01491,1.53547,1.1666,1.8188,85.54,-0.2249,0.0684,0.2933,1222.3979,0.203982,-388.25762,-388.247685,-388.246741,-388.292176,37.645,-2142.970217887,-2157.177649156,-2170.218541194,-1988.65759717 -gdb_108372,CCC12COC1C2(C)O,2.066,1.56272,1.18388,0.8084,78.52,-0.2208,0.0657,0.2864,1171.9993,0.180145,-424.18295,-424.173244,-424.1723,-424.217279,36.607,-1959.7808880081,-1972.354285841,-1984.209185869,-1818.440760848 -gdb_108373,CCC12OCC1C2(C)C,2.00282,1.58481,1.21206,1.4847,86,-0.2247,0.0752,0.2999,1203.8185,0.20413,-388.262963,-388.253108,-388.252164,-388.297114,37.648,-2146.3229984741,-2160.580630463,-2173.621522501,-1991.756236612 -gdb_108374,CCC12OCC1C2(C)O,2.03802,1.61438,1.2284,2.1056,79.07,-0.2272,0.0701,0.2973,1155.2786,0.180166,-424.187919,-424.17823,-424.177285,-424.222004,36.663,-1962.8989802291,-1975.483045715,-1987.337318234,-1821.4057408731 -gdb_108375,COC12CCC1C2(C)C,2.01204,1.65893,1.21829,0.9275,86.04,-0.2296,0.0808,0.3104,1182.7733,0.204044,-388.25673,-388.246848,-388.245903,-388.290737,37.714,-2142.4117348771,-2156.6524241231,-2169.692688652,-1987.754611719 -gdb_108376,COC12CCC1C2(C)O,2.0615,1.69251,1.23636,1.9099,78.69,-0.223,0.0762,0.2992,1131.5561,0.180581,-424.182645,-424.173098,-424.172154,-424.216423,36.386,-1959.5894977631,-1972.2626695271,-1984.117569555,-1817.903613144 -gdb_108377,COC12COC1C2(C)C,2.07195,1.65862,1.22038,2.0772,78.62,-0.2277,0.0664,0.2941,1142.9187,0.179883,-424.170367,-424.160637,-424.159693,-424.204431,36.222,-1951.8849422611,-1964.443279878,-1976.298179906,-1810.3785252161 -gdb_108378,COC12COC1C2(C)O,2.28763,1.62173,1.17909,0.6909,71.98,-0.2185,0.0643,0.2828,1115.2723,0.156006,-460.090998,-460.081518,-460.080573,-460.125101,35.074,-1765.7469475911,-1776.684429461,-1787.35270997,-1637.379941497 -gdb_108379,CCC12CCC1C2C#C,2.28039,1.36563,1.08216,1.0239,89.18,-0.2378,0.0518,0.2896,1241.3657,0.181437,-349.902247,-349.892975,-349.892031,-349.936129,35.626,-2056.988934707,-2069.8359264641,-2081.690826492,-1915.8803583681 -gdb_108380,CCC12CCC1C2C#N,2.30459,1.37495,1.09235,4.423,83.56,-0.2749,0.0333,0.3082,1211.3374,0.171293,-366.011039,-366.002141,-366.001197,-366.04477,33.446,-1976.652722491,-1988.8452223611,-2000.107126384,-1841.8267662601 -gdb_108381,CCC12CCN1C2C#C,2.47702,1.32709,1.0866,1.6326,85.6,-0.2264,0.0322,0.2586,1220.6775,0.16969,-365.940342,-365.931198,-365.930254,-365.974179,34.805,-1932.289718718,-1944.3278513741,-1955.589755397,-1797.5302784411 -gdb_108382,CCC12CCN1C2C#N,2.49999,1.3375,1.09729,3.6648,80.03,-0.252,0.0112,0.2632,1190.5328,0.15947,-382.046829,-382.038054,-382.03711,-382.080485,32.682,-1850.507098257,-1861.8876014811,-1872.556509499,-1722.0114528181 -gdb_108383,CCC12CNC1C2C#N,2.27736,1.40093,1.08953,5.6848,80.16,-0.2304,0.0355,0.2658,1193.0892,0.159746,-382.040646,-382.031811,-382.030867,-382.074432,32.867,-1846.62721011,-1857.9700627941,-1868.638970812,-1718.213140841 -gdb_108384,CCC12COC1C2C#C,2.29532,1.38842,1.0806,2.1778,81.96,-0.2296,0.0478,0.2774,1205.2104,0.157243,-385.814126,-385.805047,-385.804103,-385.848063,34.074,-1865.358981269,-1876.5493492661,-1887.218257284,-1737.3998560251 -gdb_108385,CCC12COC1C2C#N,2.31641,1.3991,1.09013,5.1746,76.45,-0.2557,0.0278,0.2834,1175.818,0.147052,-401.921894,-401.913191,-401.912247,-401.955657,31.925,-1784.3801998371,-1794.917330965,-1804.993242978,-1662.689261994 -gdb_108386,CCC12OCC1C2C#C,2.38265,1.39472,1.12252,1.749,82.31,-0.2284,0.0489,0.2773,1184.3054,0.157269,-385.818742,-385.809675,-385.80873,-385.852591,34.117,-1868.255562813,-1879.4534609181,-1890.121741427,-1740.241216777 -gdb_108387,CCC12OCC1C2C#N,2.40145,1.40747,1.13222,4.9585,76.83,-0.2546,0.029,0.2837,1154.8073,0.147036,-401.926671,-401.917971,-401.917027,-401.960367,31.988,-1787.3778103301,-1797.9168239851,-1807.992735998,-1665.644829384 -gdb_108388,CNC12CNC1C2C#N,2.33531,1.43498,1.10357,5.6067,77.45,-0.2302,0.036,0.2662,1155.8123,0.148237,-398.075768,-398.066962,-398.066018,-398.109613,32.461,-1720.062409864,-1730.534280056,-1740.610192069,-1598.062737593 -gdb_108389,CNC12COC1C2C#N,2.3738,1.43643,1.10358,5.3027,73.81,-0.2408,0.0284,0.2693,1138.4957,0.135563,-417.956614,-417.947951,-417.947007,-417.990351,31.545,-1657.563140973,-1667.236192208,-1676.719108216,-1542.233261863 -gdb_108390,COC12CCC1C2C#C,2.38687,1.42115,1.1222,0.7016,82.28,-0.2299,0.0499,0.2799,1168.3232,0.157367,-385.815983,-385.806917,-385.805973,-385.849723,34.155,-1866.5242654821,-1877.7227910961,-1888.391699114,-1738.441520965 -gdb_108391,COC12CCC1C2C#N,2.41768,1.42574,1.13304,3.4961,76.87,-0.2592,0.0311,0.2903,1139.3172,0.14715,-401.924494,-401.915793,-401.914849,-401.958086,32.007,-1786.011723237,-1796.5501093831,-1806.626021396,-1664.2134813551 -gdb_108392,COC12CNC1C2C#N,2.36437,1.46724,1.12787,4.6961,73.46,-0.2394,0.0327,0.272,1121.1711,0.135623,-417.953032,-417.944399,-417.943455,-417.986643,31.422,-1655.315403735,-1665.00728024,-1674.490196248,-1539.906458491 -gdb_108393,COC12COC1C2C#C,2.38279,1.45766,1.11906,2.075,75.1,-0.2315,0.0448,0.2763,1132.2588,0.133187,-421.725424,-421.716571,-421.715627,-421.759115,32.601,-1673.364445102,-1682.918897136,-1692.401813144,-1558.365890744 -gdb_108394,COC12COC1C2C#N,2.40846,1.4643,1.12951,4.3429,69.82,-0.2596,0.0246,0.2842,1103.8478,0.122928,-437.832822,-437.824326,-437.823381,-437.866386,30.485,-1592.1534853401,-1601.042777834,-1609.932070328,-1483.452611306 -gdb_108395,OCC12CCC1C2C#C,2.31574,1.36626,1.08219,1.2551,81.96,-0.2459,0.0442,0.2901,1191.7866,0.15823,-385.822961,-385.813987,-385.813043,-385.856632,34.19,-1870.9030232841,-1882.159279726,-1892.828187744,-1742.7769806461 -gdb_108396,OCC12CCC1C2C#N,2.35594,1.3628,1.08942,3.7223,76.44,-0.2741,0.0256,0.2997,1165.0405,0.14799,-401.930754,-401.922137,-401.921193,-401.96428,32.062,-1789.939929577,-1800.5310264791,-1810.606938492,-1668.100272101 -gdb_108397,OCC12CCN1C2C#C,2.53057,1.31936,1.08365,1.2958,78.42,-0.2347,0.0251,0.2598,1172.9635,0.146412,-401.859571,-401.850707,-401.849763,-401.893235,33.406,-1745.2719564301,-1755.7080586091,-1765.783970622,-1623.5188951961 -gdb_108398,OCC12CCN1C2C#N,2.56916,1.32052,1.09287,2.303,72.93,-0.2604,0.0039,0.2643,1144.8984,0.136092,-417.965155,-417.956637,-417.955693,-417.998691,31.334,-1662.922695342,-1672.686735382,-1682.16965139,-1547.4666869231 -gdb_108399,OCC12CNC1C2C#N,2.3298,1.38747,1.08676,4.8592,73.14,-0.2359,0.0276,0.2635,1147.0281,0.136427,-417.960471,-417.951918,-417.950974,-417.994059,31.481,-1659.983443186,-1669.725520411,-1679.208436419,-1544.560065235 -gdb_108400,OCC12COC1C2C#C,2.33252,1.38758,1.0808,1.3817,74.89,-0.2367,0.0394,0.2761,1155.886,0.134065,-421.734448,-421.72569,-421.724746,-421.768125,32.603,-1679.027086318,-1688.641151707,-1698.124067715,-1564.019746834 -gdb_108401,OCC12COC1C2C#N,2.37186,1.38388,1.08748,4.2645,69.47,-0.2617,0.0193,0.281,1129.9659,0.123781,-437.84119,-437.832786,-437.831841,-437.874724,30.507,-1597.4044806521,-1606.351503974,-1615.240796468,-1488.6847813481 -gdb_108402,OCC12NCC1C2C#N,2.41726,1.36711,1.10498,4.8952,73.3,-0.2367,0.0283,0.265,1140.5437,0.136318,-417.962145,-417.953591,-417.952647,-417.995728,31.534,-1661.0338932521,-1670.7753429681,-1680.258258976,-1545.607377756 -gdb_108403,OCC12OCC1C2C#C,2.51131,1.36709,1.07557,0.6516,74.99,-0.2333,0.0443,0.2776,1154.3043,0.134048,-421.73716,-421.728411,-421.727467,-421.770761,32.705,-1680.7288907261,-1690.348603696,-1699.831519704,-1565.673860558 -gdb_108404,OCC12OCC1C2C#N,2.54074,1.37348,1.08398,3.6671,69.55,-0.259,0.025,0.284,1125.5347,0.123694,-437.844787,-437.836348,-437.835403,-437.878325,30.668,-1599.6616305251,-1608.586691032,-1617.475983526,-1490.9444412571 -gdb_108405,CCC12CCC1C2C=O,1.97777,1.40644,1.00104,3.5215,84.22,-0.2341,-0.0169,0.2173,1286.5591,0.181659,-387.078449,-387.069229,-387.068285,-387.112758,34.445,-2030.881422762,-2043.7604174781,-2055.615317506,-1889.7847690941 -gdb_108406,CCC12CCC1N2C=O,1.95515,1.60841,0.99932,3.9136,81.79,-0.2348,0.0065,0.2413,1240.4925,0.170052,-403.132331,-403.123258,-403.122313,-403.166343,33.548,-1916.0886913561,-1928.1707496421,-1939.432026156,-1781.1830414821 -gdb_108407,CCC12CCN1C2C=O,2.54956,1.32733,1.12906,2.3157,80.84,-0.24,-0.0345,0.2054,1190.3709,0.169864,-403.116187,-403.107097,-403.106153,-403.150263,33.569,-1905.9581860601,-1918.0295766931,-1929.291480716,-1771.0926967621 -gdb_108408,CCC12COC1C2C=O,2.01527,1.4253,1.00374,3.6575,76.81,-0.2332,-0.0209,0.2124,1245.2458,0.157535,-422.99241,-422.983403,-422.982459,-423.026685,32.872,-1840.5579430621,-1851.792864198,-1862.461772216,-1712.554892188 -gdb_108409,CCC12OCC1C2C=O,2.14901,1.38795,1.03277,3.5391,77.22,-0.2328,-0.0198,0.213,1230.3834,0.157538,-422.997079,-422.988072,-422.987128,-423.031271,32.941,-1843.4877825831,-1854.722703719,-1865.391611737,-1715.432648462 -gdb_108410,C[NH2+]C12COC1[C-]2C=O,2.24413,1.31937,0.97079,11.9434,82.17,-0.1718,-0.0027,0.1691,1248.7683,0.146047,-438.941668,-438.932617,-438.931673,-438.976004,32.576,-1660.1127100401,-1670.430840527,-1680.50675254,-1538.525311182 -gdb_108411,COC12CCC1C2C=O,2.07205,1.46003,1.0378,2.9424,77.71,-0.2356,-0.019,0.2166,1212.101,0.157716,-422.99191,-422.982942,-422.981998,-423.025943,32.911,-1840.2441885621,-1851.5035825491,-1862.172490567,-1712.0892805101 -gdb_108412,COC12C[NH2+]C1[C-]2C=O,1.79653,1.46772,1.08658,2.9921,76.38,-0.2427,-0.0683,0.1744,1217.7677,0.143925,-439.015748,-439.005428,-439.004484,-439.05168,35.582,-1706.59857676,-1716.120398326,-1726.196310339,-1586.012682266 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-gdb_108449,COC12COC1CC2=O,2.28534,1.74803,1.2238,0.9267,68.64,-0.2339,-0.0366,0.1972,1046.8819,0.133802,-458.925038,-458.916483,-458.915539,-458.958601,30.973,-1661.948173865,-1671.688996072,-1681.17191208,-1546.613274683 -gdb_108450,OCC12CCC1CC2=O,2.3222,1.64141,1.19184,3.2875,75.29,-0.2447,-0.0282,0.2165,1091.1751,0.159037,-423.017009,-423.008494,-423.00755,-423.050501,32.178,-1855.994036953,-1867.5376925171,-1878.206600535,-1727.499646532 -gdb_108451,OCC12CCC1NC2=O,2.34325,1.66822,1.22649,4.2567,72.01,-0.2513,0.0223,0.2736,1058.0365,0.148638,-439.088954,-439.080704,-439.07976,-439.121873,31.28,-1752.5360006141,-1763.3567658101,-1773.432677823,-1630.059421503 -gdb_108452,OCC12CCC1OC2=N,2.39435,1.67027,1.21758,2.8249,72.67,-0.2598,0.0186,0.2784,1058.4584,0.14857,-439.066876,-439.058807,-439.057862,-439.099596,30.821,-1738.6818569121,-1749.616201237,-1759.691485741,-1616.0804035101 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-gdb_108489,OCC12OCC1CC2O,2.25773,1.59658,1.29575,3.3645,70.4,-0.2439,0.0445,0.2884,1067.0965,0.159146,-460.120649,-460.112086,-460.111142,-460.154217,32.553,-1784.3532169501,-1795.866124573,-1806.535032591,-1655.6504935411 -gdb_108490,CCC12CCC1CC=C2,2.53791,1.45691,1.17288,0.1503,90.29,-0.2334,0.0269,0.2604,1192.1211,0.207217,-351.166746,-351.158111,-351.157167,-351.199806,34.283,-2222.621817784,-2237.6456382621,-2250.6865303,-2067.6264672751 -gdb_108491,CCC12CCC1OC=N2,2.71718,1.52091,1.21567,1.4033,78.15,-0.2417,0.0212,0.263,1105.8517,0.172066,-403.163027,-403.154764,-403.153819,-403.19608,31.646,-1935.3507076201,-1947.9410481961,-1959.20232471,-1799.8432766151 -gdb_108492,CCC12COC1CC=C2,2.66407,1.4611,1.17538,1.7214,83.15,-0.2404,0.0193,0.2597,1151.4606,0.183506,-387.089742,-387.081374,-387.08043,-387.122616,32.525,-2037.9678818991,-2051.381514283,-2063.236414311,-1895.970752816 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-gdb_108497,OCC12CCC1OC=N2,2.73902,1.55802,1.23003,1.9964,70.92,-0.2458,0.0104,0.2562,1045.7143,0.149147,-439.086149,-439.078315,-439.077371,-439.118909,29.891,-1750.7758378691,-1761.857646809,-1771.9335588221,-1628.199484827 -gdb_108498,OCC12COC1CC=C2,2.7004,1.49231,1.19164,2.4498,76.19,-0.2402,0.021,0.2612,1091.0742,0.160007,-423.010887,-423.002701,-423.001757,-423.043728,31.231,-1852.1524268551,-1863.90253288,-1874.571440898,-1723.249528075 -gdb_108499,OCC12OCC1CC=C2,2.79943,1.50039,1.21296,2.6415,75.71,-0.2458,0.0103,0.2561,1079.6548,0.160428,-423.015861,-423.007859,-423.006915,-423.048575,30.913,-1855.273656621,-1867.139224302,-1877.80813232,-1726.2910641981 -gdb_108500,CCC12CCC1CCC2,2.49538,1.38357,1.14667,0.0969,91.32,-0.2703,0.0799,0.3502,1243.9354,0.23116,-352.374073,-352.365166,-352.364222,-352.407344,35.729,-2352.3787563131,-2369.0089998311,-2383.235883879,-2184.1448484311 -gdb_108501,CCC12CCC1CCO2,2.54523,1.46466,1.19359,1.2482,84.48,-0.2398,0.0782,0.318,1179.9822,0.206997,-388.300853,-388.292096,-388.291151,-388.334161,34.338,-2170.0993144841,-2185.0459513551,-2198.086215884,-2015.0035625351 -gdb_108502,CCC12CCC1COC2,2.55502,1.41783,1.16284,1.5435,84.31,-0.2467,0.0798,0.3265,1193.2018,0.207349,-388.293812,-388.285062,-388.284118,-388.327373,34.013,-2165.6810236151,-2180.6320530491,-2193.672945087,-2010.7440314431 -gdb_108503,CCC12CCC1OCC2,2.60031,1.39791,1.15804,1.447,84.17,-0.2391,0.0785,0.3176,1196.0278,0.207199,-388.296317,-388.287607,-388.286663,-388.329567,34.204,-2167.2529336601,-2182.2290634541,-2195.269955492,-2012.1207861891 -gdb_108504,CCC12CCC1OCO2,2.66201,1.47792,1.20545,1.268,77.24,-0.2514,0.0781,0.3295,1133.2398,0.183071,-424.226153,-424.217623,-424.216679,-424.259387,32.73,-1986.8911593351,-2000.2025077521,-2012.05740778,-1844.8639098201 -gdb_108505,CCC12CCCC1CO2,2.4848,1.48857,1.14267,1.657,84.41,-0.2398,0.0773,0.3171,1196.1747,0.207192,-388.298791,-388.290003,-388.289059,-388.332301,34.194,-2168.8053909261,-2183.7325750181,-2196.773467056,-2013.836395795 -gdb_108506,CCC12CCOC1CO2,2.79688,1.42463,1.19571,0.9046,77.26,-0.246,0.0755,0.3215,1138.1649,0.183276,-424.223991,-424.215507,-424.214563,-424.257048,32.657,-1985.5344848771,-1998.8746987081,-2010.729598736,-1843.3961662691 -gdb_108507,CCC12COC1CCC2,2.61877,1.38954,1.1576,1.7938,84.2,-0.2412,0.076,0.3171,1199.3072,0.207505,-388.299487,-388.29086,-388.289916,-388.332503,33.973,-2169.24213719,-2184.2703502311,-2197.311242269,-2013.963152613 -gdb_108508,CCC12COC1CCO2,2.67464,1.46947,1.20425,0.9389,77.43,-0.2465,0.0754,0.3219,1135.7551,0.183298,-424.224419,-424.215951,-424.215007,-424.257443,32.589,-1985.8030587291,-1999.1533127041,-2011.0082127321,-1843.6440323241 -gdb_108509,CCC12COC1COC2,2.45291,1.50612,1.14603,1.7649,77.15,-0.2501,0.0669,0.317,1156.4005,0.183526,-424.211662,-424.203112,-424.202168,-424.245008,32.365,-1977.7979264161,-1991.096724653,-2002.951624681,-1835.840957909 -gdb_108510,CCC12COCC1CO2,2.73952,1.44222,1.19984,2.2095,77.42,-0.2427,0.076,0.3187,1137.0154,0.183474,-424.220603,-424.212163,-424.211218,-424.253609,32.423,-1983.4084843851,-1996.776308612,-2008.630581131,-1841.238162818 -gdb_108511,COC12CCC1CCC2,2.53442,1.47154,1.20683,0.9659,84.6,-0.2387,0.083,0.3216,1168.7477,0.20712,-388.291457,-388.282764,-388.28182,-388.324588,34.265,-2164.20323992,-2179.190037367,-2192.230929405,-2008.996418878 -gdb_108512,COC12CCC1COC2,2.60507,1.50594,1.22559,1.1952,77.65,-0.2424,0.0791,0.3215,1117.8704,0.183233,-424.209586,-424.201084,-424.20014,-424.242709,32.608,-1976.4952177321,-1989.824136401,-2001.679036429,-1834.3983147181 -gdb_108513,COC12CCC1OCC2,2.63939,1.48874,1.21872,2.2261,77.4,-0.2389,0.0792,0.3181,1121.9395,0.183114,-424.212065,-424.203574,-424.20263,-424.245163,32.747,-1978.0508125431,-1991.3866338111,-2003.241533839,-1835.938221804 -gdb_108514,COC12COC1CCC2,2.66628,1.48053,1.22011,2.0607,77.55,-0.2451,0.0725,0.3176,1123.0174,0.183255,-424.215036,-424.20656,-424.205616,-424.248011,32.591,-1979.9151417821,-1993.260375685,-2005.115275713,-1837.7253674361 -gdb_108515,COC12COC1COC2,2.71309,1.52481,1.23186,2.2111,70.59,-0.2489,0.0634,0.3123,1075.3056,0.159342,-460.129655,-460.121397,-460.120453,-460.162574,30.896,-1790.0045630041,-1801.708860872,-1812.3777688901,-1660.894586254 -gdb_108516,OCC12CCC1CCC2,2.52892,1.40713,1.161,1.3141,84.44,-0.2605,0.0743,0.3348,1184.304,0.20753,-388.29571,-388.286917,-388.285972,-388.329196,34.502,-2166.872035697,-2181.796082244,-2194.836346773,-2011.8879803501 -gdb_108517,OCC12CCC1CCO2,2.56214,1.49314,1.20572,2.4792,77.09,-0.2458,0.076,0.3218,1121.2703,0.183993,-424.22369,-424.2153,-424.214356,-424.256828,32.696,-1985.345604668,-1998.7448043451,-2010.599704373,-1843.258114289 -gdb_108518,OCC12CCC1COC2,2.35207,1.55672,1.15996,1.9101,77.42,-0.2465,0.0686,0.3151,1135.0616,0.183842,-424.212095,-424.203491,-424.202547,-424.24563,32.791,-1978.069637813,-1991.334550564,-2003.189450592,-1836.2312685071 -gdb_108519,OCC12CCC1OCC2,2.63788,1.42069,1.17294,1.6286,77.43,-0.2408,0.0703,0.311,1136.399,0.18362,-424.217655,-424.209086,-424.208141,-424.251064,32.944,-1981.5585878531,-1994.8454634191,-2006.699735938,-1839.641152413 -gdb_108520,OCC12CCC1OCO2,2.6898,1.49961,1.21571,1.1061,70,-0.2573,0.0751,0.3325,1076.139,0.159987,-460.148035,-460.139852,-460.138908,-460.18112,31.151,-1801.5381784241,-1813.289539467,-1823.958447485,-1672.5323681681 -gdb_108521,OCC12CCCC1CO2,2.5415,1.5102,1.1576,2.4645,77.09,-0.2454,0.0672,0.3126,1135.3689,0.184232,-424.222277,-424.213924,-424.212979,-424.25545,32.458,-1984.4589344511,-1997.8813519611,-2009.73562448,-1842.3934068871 -gdb_108522,OCC12CCOC1CO2,2.88029,1.44071,1.21097,0.9955,70.02,-0.255,0.0628,0.3178,1077.2014,0.160399,-460.146107,-460.138078,-460.137133,-460.17878,30.895,-1800.328341072,-1812.1763385011,-1822.8446190101,-1671.063997108 -gdb_108523,OCC12COC1CCC2,2.65164,1.41435,1.17256,2.3132,77.41,-0.2416,0.0669,0.3085,1139.4607,0.183981,-424.220606,-424.212152,-424.211208,-424.253647,32.693,-1983.410366912,-1996.7694060131,-2008.624306041,-1841.2620081601 -gdb_108524,OCC12COC1CCO2,2.69423,1.49639,1.21584,1.9505,70.17,-0.2539,0.0721,0.326,1077.4974,0.160244,-460.146294,-460.138182,-460.137238,-460.179166,30.969,-1800.4456852551,-1812.241599437,-1822.910507455,-1671.3062155821 -gdb_108525,OCC12COC1COC2,2.46296,1.54973,1.16324,2.442,70.36,-0.2502,0.0589,0.309,1094.9217,0.160101,-460.13319,-460.124861,-460.123916,-460.166466,31.035,-1792.2228073191,-1803.882552048,-1814.550832557,-1663.3368512821 -gdb_108526,OCC12COCC1CO2,2.60163,1.53822,1.1733,2.5975,70.04,-0.2519,0.0587,0.3105,1086.5645,0.160502,-460.138439,-460.130321,-460.129377,-460.171502,30.719,-1795.5166020601,-1807.308751188,-1817.977659206,-1666.496986606 -gdb_108527,CCC12CCC3C1CC23,2.6371,1.61003,1.22024,0.1475,89.04,-0.2755,0.0909,0.3664,1134.9381,0.208244,-351.130041,-351.122048,-351.121104,-351.162409,32.695,-2199.589099939,-2215.0157811951,-2228.056673233,-2044.1595132021 -gdb_108528,CCC12CCC3C1OC23,2.67967,1.62573,1.21907,1.9714,81.3,-0.2271,0.079,0.3061,1100.7462,0.183642,-387.042807,-387.034931,-387.033987,-387.075052,31.661,-2008.515746984,-2022.2381137961,-2034.093013824,-1866.1239147401 -gdb_108529,CCC12CCN3C1CC23,2.74341,1.60243,1.22903,1.6308,85.29,-0.2256,0.0856,0.3112,1111.6005,0.19636,-367.161714,-367.153809,-367.152865,-367.194029,32.045,-2070.8600211521,-2085.4527429471,-2097.90063898,-1921.7745504051 -gdb_108530,CCC12COC3C1CC23,2.7093,1.63042,1.2389,1.6407,81.4,-0.2339,0.0801,0.3141,1087.65,0.184131,-387.051223,-387.043481,-387.042537,-387.083419,31.264,-2013.796862728,-2027.603315746,-2039.458215774,-1871.374282543 -gdb_108531,CCC12COC3C1NC23,2.7351,1.64064,1.23874,0.2564,77.94,-0.2356,0.0772,0.3128,1069.2317,0.172624,-403.084729,-403.077078,-403.076134,-403.11682,30.574,-1886.218007938,-1899.192384022,-1910.454288045,-1750.106913275 -gdb_108532,CCC12COC3C1OC23,2.75212,1.64171,1.23568,1.5795,73.86,-0.2367,0.0697,0.3065,1055.0951,0.159515,-422.960596,-422.952979,-422.952035,-422.992672,30.172,-1820.5943717361,-1832.7015303821,-1843.3704384001,-1691.2114285711 -gdb_108533,CCC12OCC3C1CC23,2.70979,1.69202,1.27487,1.2362,81.94,-0.2329,0.0956,0.3285,1072.6987,0.183971,-387.055953,-387.048202,-387.047258,-387.088067,31.318,-2016.764980298,-2030.565785735,-2042.420685763,-1874.290944375 -gdb_108534,CCC12OCC3C1OC23,2.74546,1.70419,1.27073,1.2275,74.42,-0.2352,0.0738,0.309,1040.3647,0.159392,-422.965033,-422.957404,-422.95646,-422.997082,30.233,-1823.3786291691,-1835.478257707,-1846.147165725,-1693.978743261 -gdb_108535,COC12CCC3C1CC23,2.71712,1.73923,1.28976,1.137,82.02,-0.2457,0.0938,0.3394,1055.3378,0.184217,-387.048521,-387.040731,-387.039786,-387.080719,31.189,-2012.10133341,-2025.877665996,-2037.731938515,-1869.680008243 -gdb_108536,COC12CCC3C1OC23,2.74809,1.7477,1.28565,2.7338,74.37,-0.223,0.0755,0.2985,1025.2552,0.159521,-422.954678,-422.946936,-422.945992,-422.987122,30.162,-1816.8807734741,-1828.909493495,-1839.578401513,-1687.7287536211 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-gdb_108545,OCC12COC3C1CC23,2.74284,1.64876,1.24655,1.9571,74.22,-0.2388,0.0631,0.3019,1034.3479,0.160838,-422.972116,-422.964652,-422.963708,-423.004013,29.928,-1827.8232754161,-1840.026442939,-1850.695350957,-1698.32800814 -gdb_108546,OCC12COC3C1NC23,2.7683,1.65697,1.24765,1.4604,70.69,-0.2395,0.0648,0.3043,1015.9501,0.149328,-439.005603,-438.998196,-438.997251,-439.037525,29.268,-1700.2324979551,-1711.582253238,-1721.657537742,-1577.130292371 -gdb_108547,OCC12COC3C1OC23,2.78622,1.65599,1.2436,0.2298,66.68,-0.2415,0.0585,0.3,1002.3509,0.136178,-458.880903,-458.87352,-458.872576,-458.912826,28.88,-1634.2530641501,-1644.729326905,-1654.212242913,-1517.889050208 -gdb_108548,OCC12OCC3C1CC23,2.75532,1.72281,1.28573,2.3667,74.62,-0.2452,0.0906,0.3357,1017.3524,0.161115,-422.977664,-422.97036,-422.969416,-423.009303,29.625,-1831.3046953481,-1843.608264311,-1854.277172329,-1701.64753075 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-gdb_108813,OCC1=CC(O)C(=O)C1,3.25478,1.04585,0.83083,1.7444,70.85,-0.253,-0.0309,0.2221,1336.4168,0.134504,-458.980222,-458.971339,-458.970395,-459.01423,32.581,-1696.5766305211,-1706.1116297761,-1715.5945457841,-1581.5209728441 -gdb_108814,OCC1=CC(O)C(=O)N1,3.39779,1.08059,0.86113,2.9711,67.86,-0.2295,-0.0221,0.2074,1286.6958,0.123897,-475.051443,-475.042658,-475.041714,-475.085389,32.043,-1592.6642776661,-1601.3715925501,-1610.2615125531,-1483.947088398 -gdb_108815,CC1C=C(CO)CC1O,2.79988,1.06596,0.88101,2.3525,81.41,-0.2328,0.0251,0.2579,1388.8517,0.181579,-424.234277,-424.224548,-424.223604,-424.268849,36.351,-1991.9890424511,-2004.5480075771,-2016.4029076051,-1850.801399978 -gdb_108816,CC1CC(CO)=CC1C,3.08972,0.99475,0.82013,1.4813,88.34,-0.2235,0.0347,0.2582,1487.9502,0.205118,-388.307067,-388.29701,-388.296066,-388.341893,37.707,-2173.9986554101,-2188.1295305811,-2201.170422619,-2019.8554621231 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-gdb_108821,CCC1=CC(C)C(O)C1,3.12076,0.99554,0.86009,1.6719,88.77,-0.2342,0.0228,0.257,1473.6694,0.205358,-388.314726,-388.304833,-388.303888,-388.349413,37.525,-2178.8047468411,-2193.0385334881,-2206.078798017,-2024.5743298031 -gdb_108822,CCC1=CC(O)C(C)C1,3.03662,1.00184,0.83202,2.0287,88.48,-0.2401,0.0154,0.2555,1491.5294,0.205428,-388.315108,-388.305074,-388.30413,-388.350185,37.644,-2179.0444552791,-2193.1897631571,-2206.230655195,-2025.0587667511 -gdb_108823,CCC1=CC(O)C(O)C1,3.2176,1.00268,0.84425,2.9331,81.17,-0.2493,0.0031,0.2524,1428.031,0.182537,-424.242894,-424.233443,-424.232499,-424.277472,35.717,-1997.396287504,-2010.1297001321,-2021.9846001601,-1856.212410085 -gdb_108824,CCC1=NC(C)C(C)O1,2.67858,1.15855,0.97432,1.3876,83.45,-0.2368,0.0306,0.2674,1359.0355,0.193787,-404.390049,-404.380143,-404.379199,-404.425644,36.264,-2077.466435904,-2090.802884681,-2103.250780714,-1930.183171005 -gdb_108825,COC1=NC(C)C(C)N1,2.85808,1.19449,0.95984,1.4653,80.1,-0.2134,0.0606,0.274,1317.8676,0.18311,-420.433398,-420.423856,-420.422911,-420.467608,35.43,-1956.0641522011,-1968.7398340011,-1980.59410652,-1814.289161304 -gdb_108826,OCC1=CC(O)C(O)C1,3.35899,1.00335,0.83798,3.6336,73.89,-0.2495,0.0054,0.2549,1370.5906,0.158806,-460.162764,-460.153539,-460.152594,-460.19695,34.513,-1810.7807584851,-1821.87825515,-1832.546535659,-1682.4658356381 -gdb_108827,CC1C=C(CO)C2CC12,2.82147,1.1986,0.93645,1.4837,84.82,-0.2159,0.0303,0.2462,1316.1008,0.182616,-387.085973,-387.076933,-387.075989,-387.119668,34.529,-2035.6028004781,-2048.5947468141,-2060.449646842,-1894.120856284 -gdb_108828,CC1C=C(CO)C2CN12,3.03292,1.18935,0.94723,2.2147,81.3,-0.2133,0.0208,0.2341,1285.8958,0.170828,-403.123081,-403.114204,-403.11326,-403.156636,33.627,-1910.2842331061,-1922.489283156,-1933.751187179,-1775.0918116191 -gdb_108829,CC1C=C(CO)C2NC12,2.87644,1.19932,0.94963,1.8887,80.84,-0.2294,0.017,0.2465,1287.4044,0.171675,-403.126571,-403.117842,-403.116898,-403.159942,33.448,-1912.4742395161,-1924.7721608981,-1936.034064921,-1777.1663563731 -gdb_108830,CC1C=C(CO)C2OC12,2.98035,1.20052,0.94869,1.8246,77.31,-0.2322,0.0104,0.2427,1270.2828,0.15848,-423.008814,-422.999994,-422.99905,-423.042405,32.944,-1850.851600698,-1862.2038660171,-1872.8727740351,-1722.419333668 -gdb_108831,CC1N=C(CO)N2CC12,2.83222,1.328,1.01559,3.3254,76.39,-0.2505,0,0.2505,1206.7569,0.159868,-419.193898,-419.185331,-419.184387,-419.227078,32.294,-1806.118366615,-1817.6287642021,-1828.29767222,-1677.06800322 -gdb_108832,CCC1=CC(C)C2CC12,3.16956,1.10314,0.93229,0.2652,92.28,-0.2169,0.0272,0.244,1389.5188,0.206359,-351.166474,-351.157259,-351.156315,-351.200398,35.699,-2222.451135336,-2237.1110005941,-2250.151892632,-2067.9979526031 -gdb_108833,CCC1=CC(C)C2NC12,3.27401,1.10786,0.94018,1.4694,88.88,-0.2237,0.0207,0.2444,1364.2382,0.194964,-367.20568,-367.196585,-367.195641,-367.239596,34.869,-2098.449081846,-2112.2950679311,-2124.742963964,-1950.3682530081 -gdb_108834,CCC1=CC(C)C2OC12,3.34846,1.11022,0.94633,1.7714,84.75,-0.2338,0.0075,0.2414,1342.8916,0.182184,-387.089492,-387.080483,-387.079539,-387.123373,34.135,-2037.8110046491,-2050.8224037641,-2062.677303792,-1896.4457771291 -gdb_108835,CCC1=CC(O)C2CC12,3.22351,1.10632,0.93727,2.0454,84.52,-0.226,0.0133,0.2392,1333.6357,0.182966,-387.090681,-387.081719,-387.080775,-387.124435,34.45,-2038.5571128501,-2051.5980048881,-2063.452904916,-1897.1121916871 -gdb_108836,CCC1=CC(O)C2NC12,3.37757,1.11717,0.95548,2.7999,80.89,-0.2302,0.008,0.2382,1299.4939,0.17201,-403.131552,-403.122927,-403.121983,-403.165066,33.17,-1915.5998618451,-1927.9630441631,-1939.224948186,-1780.3817124891 -gdb_108837,CCC1=CC(O)C2OC12,3.44163,1.1185,0.9593,2.482,76.87,-0.2436,-0.0062,0.2374,1281.118,0.159118,-423.012871,-423.004287,-423.003343,-423.046404,32.549,-1853.3974047111,-1864.897762154,-1875.566670172,-1724.9287421591 -gdb_108838,CNC1=NC(C)C2OC12,2.98957,1.30168,1.01252,2.2829,78.25,-0.22,0.0192,0.2391,1224.1956,0.159662,-419.202122,-419.193327,-419.192383,-419.235522,32.822,-1811.279000631,-1822.646326166,-1833.315234184,-1682.366689216 -gdb_108839,COC1=NC(C)C2CN12,2.92794,1.38156,1.05685,1.1704,76.62,-0.2361,0.0331,0.2692,1184.6435,0.16014,-419.197666,-419.189159,-419.188215,-419.230731,31.817,-1808.4828205271,-1820.0308686541,-1830.699776672,-1679.360293597 -gdb_108840,OCC1=CC(O)C2CC12,2.87443,1.20308,0.94405,3.2772,77.15,-0.225,0.0155,0.2405,1261.5765,0.159165,-423.009975,-423.001184,-423.000239,-423.043535,33.293,-1851.5801386471,-1862.9506017271,-1873.618882236,-1723.1284188381 -gdb_108841,OCC1=CC(O)C2NC12,2.99486,1.20398,0.96762,2.7234,72.99,-0.2357,0.0041,0.2398,1225.2368,0.148662,-439.05216,-439.043891,-439.042946,-439.085168,31.769,-1729.4474344681,-1740.256276993,-1750.331561497,-1607.026703658 -gdb_108842,OCC1=CC(O)C2OC12,3.04946,1.20331,0.96765,1.3754,69,-0.2489,-0.01,0.2389,1208.7425,0.135714,-458.933049,-458.9248,-458.923856,-458.966117,31.18,-1666.9751484641,-1676.907988425,-1686.390904433,-1551.329632327 -gdb_108843,CC1CC(=O)C(CO)=C1,2.25053,1.29919,0.86934,2.2049,79.73,-0.2358,-0.0372,0.1986,1341.8704,0.158345,-423.066192,-423.056822,-423.055878,-423.101019,33.916,-1886.8568121001,-1897.863947469,-1908.5328554871,-1759.200146194 -gdb_108844,CC1NC(=O)C(CO)=C1,2.35364,1.31589,0.89021,2.6711,75.95,-0.2415,-0.0172,0.2243,1299.3771,0.147204,-439.134964,-439.12565,-439.124706,-439.16954,33.604,-1781.4076897041,-1791.560785324,-1801.636697337,-1659.970893006 -gdb_108845,CC1OC(=N)C(CO)=C1,2.43303,1.31452,0.90246,2.0396,77.65,-0.2408,-0.0204,0.2204,1289.0083,0.147243,-439.112736,-439.10372,-439.102776,-439.146721,32.988,-1767.459419652,-1777.7995129541,-1787.875424967,-1645.651765135 -gdb_108846,CC1OC(=O)C(CO)=C1,2.45113,1.3136,0.9044,3.6949,72.02,-0.2662,-0.034,0.2321,1270.1539,0.135089,-459.014317,-459.005445,-459.004501,-459.048279,31.977,-1717.9715498761,-1727.51345173,-1736.996367738,-1602.887026785 -gdb_108847,CCC1=CC(C)CC1=O,2.8924,1.13248,0.89024,3.168,86.95,-0.2339,-0.0382,0.1957,1389.6837,0.182035,-387.146622,-387.137075,-387.136131,-387.181591,35.112,-2073.660593819,-2086.3343930921,-2098.18929312,-1932.9780960911 -gdb_108848,CCC1=CC(C)NC1=O,3.02593,1.16345,0.91606,3.8052,83.38,-0.2396,-0.0188,0.2208,1340.5491,0.170992,-403.215721,-403.206272,-403.205328,-403.2503,34.75,-1968.416666866,-1980.2627817681,-1991.524685791,-1833.8668145951 -gdb_108849,CCC1=CC(C)OC1=N,3.04137,1.17435,0.92636,2.9977,84.93,-0.2404,-0.022,0.2184,1332.2083,0.171026,-403.193049,-403.183885,-403.182941,-403.227115,34.127,-1954.189782818,-1966.2147377851,-1977.476641808,-1819.3180184301 -gdb_108850,CCC1=CC(C)OC1=O,3.10674,1.17703,0.93222,4.3654,79.31,-0.2639,-0.0352,0.2287,1309.9136,0.15888,-423.09514,-423.08612,-423.085175,-423.129162,33.132,-1905.0219426321,-1916.2487061511,-1926.91698666,-1776.8601319811 -gdb_108851,CCC1=CC(O)CC1=O,2.93448,1.1306,0.88716,2.0274,79.34,-0.2403,-0.05,0.1904,1336.9597,0.158563,-423.068777,-423.059516,-423.058572,-423.103562,33.87,-1888.4789228651,-1899.554456715,-1910.2233647331,-1760.7959015811 -gdb_108852,CNC1=NC(C)CC1=O,2.31297,1.38278,0.91578,0.6827,80.61,-0.2255,-0.0496,0.1759,1303.4025,0.158951,-419.255758,-419.246162,-419.245218,-419.29104,34.133,-1844.936073355,-1855.8007641811,-1866.469672199,-1717.204733878 -gdb_108853,OCC1=CC(O)CC1=O,2.27811,1.29942,0.86671,1.9048,72.23,-0.242,-0.0493,0.1928,1291.9194,0.134786,-458.988296,-458.979203,-458.978259,-459.022928,32.708,-1701.6431381871,-1711.046360552,-1720.52927656,-1586.9790461261 -gdb_108854,CC1CC(C)C(CO)=C1,2.06614,1.25971,0.84292,1.5043,89.03,-0.223,0.0348,0.2578,1451.1877,0.204922,-388.309037,-388.298894,-388.29795,-388.344071,37.799,-2175.2348481401,-2189.3117575371,-2202.352649575,-2021.2221767251 -gdb_108855,CC1CC(O)C(CO)=C1,2.10542,1.25367,0.85429,2.114,81.07,-0.242,0.0162,0.2582,1397.7093,0.181846,-424.236042,-424.226285,-424.22534,-424.270811,36.379,-1993.0965958361,-2005.6379907101,-2017.4922632291,-1852.032572636 -gdb_108856,CC1CC(O)C=C1CO,2.08947,1.2621,0.84856,3.266,81.38,-0.234,0.0209,0.2549,1392.9642,0.181626,-424.233847,-424.224011,-424.223066,-424.268764,36.479,-1991.7192135811,-2004.2110352441,-2016.0653077631,-1850.748061713 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-gdb_108869,CCC1=CC(C)CCC1,2.66763,1.05616,0.82658,0.2517,96.45,-0.2253,0.031,0.2563,1532.4185,0.229997,-352.392752,-352.382914,-352.381969,-352.427444,37.797,-2364.099996924,-2380.1460295631,-2394.372286102,-2196.757779331 -gdb_108870,CCC1=CC(C)COC1,2.80879,1.0716,0.84255,1.2316,89.43,-0.2337,0.0239,0.2576,1474.9411,0.206008,-388.308495,-388.29886,-388.297915,-388.343099,36.276,-2174.8947382621,-2189.2904222311,-2202.33068676,-2020.6122379771 -gdb_108871,CCC1=CC(C)OCC1,2.93092,1.05701,0.84877,1.2867,89.64,-0.2329,0.0248,0.2577,1466.991,0.20591,-388.312844,-388.303255,-388.302311,-388.347386,36.286,-2177.623774903,-2192.0483242861,-2205.089216324,-2023.30236906 -gdb_108872,CCC1=CC(O)CCC1,2.70501,1.05587,0.82778,1.9575,88.79,-0.2327,0.0181,0.2508,1477.7566,0.206613,-388.317515,-388.307953,-388.307009,-388.351988,36.567,-2180.5548694421,-2194.9963615681,-2208.037253606,-2026.1901654781 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-gdb_108977,OCC1=CC2C3OC2C13,5.23824,1.06949,0.98706,2.6474,73.31,-0.2215,0.0026,0.2241,1188.2396,0.13554,-421.736154,-421.728666,-421.727722,-421.768396,29.085,-1680.0976166721,-1690.508618491,-1699.9915344991,-1564.189801773 -gdb_108978,CCC1=CC2CC(C1)O2,3.66456,1.13514,1.05626,1.7719,83.81,-0.2272,0.0104,0.2377,1250.4331,0.184036,-387.084517,-387.076367,-387.075422,-387.117431,32.152,-2034.6891473741,-2048.2395767201,-2060.093849239,-1892.7171186511 -gdb_108979,CCC1=CC2CC(C2)C1,3.50914,1.12423,1.04584,0.238,91.41,-0.2209,0.0257,0.2466,1295.0631,0.208209,-351.163718,-351.15539,-351.154446,-351.196673,33.523,-2220.7217205321,-2235.9381862731,-2248.979078311,-2065.660481578 -gdb_108980,CCC1=NC2CC(C2)O1,3.82211,1.22732,1.09777,1.5176,79.35,-0.2414,0.0249,0.2663,1191.366,0.17268,-403.158142,-403.150164,-403.14922,-403.191162,31.098,-1932.285326155,-1945.0545067961,-1956.316410819,-1796.7571873531 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-gdb_108989,CCC1=CC2CC1(O)C2,2.67922,1.44501,1.1807,1.2939,84.02,-0.2169,0.0185,0.2354,1152.4318,0.182418,-387.065532,-387.056745,-387.055801,-387.098935,34.376,-2022.7758890091,-2035.9265951221,-2047.78149515,-1881.1107121871 -gdb_108990,OCC1=CC2CC1(O)C2,2.77278,1.38179,1.08417,1.5713,76.78,-0.2155,0.0223,0.2378,1152.6383,0.158783,-422.983959,-422.975384,-422.97444,-423.017148,33.093,-1835.2548645031,-1846.7608695271,-1857.429777545,-1706.5703388551 -gdb_108991,CCC1=CC2CC1C2=O,3.18196,1.17515,1.10569,2.5927,82.51,-0.2346,0.0067,0.2413,1204.5031,0.159469,-385.888646,-385.880443,-385.879499,-385.921791,31.482,-1912.1209519491,-1923.8610178301,-1934.529925848,-1783.6648395771 -gdb_108992,CCC1=CC2NC1C2=O,3.19484,1.18953,1.11064,3.3771,78.82,-0.2335,-0.0006,0.233,1182.147,0.148182,-401.926026,-401.917954,-401.91701,-401.959123,30.689,-1786.973067025,-1797.9061563321,-1807.982068345,-1664.864208188 -gdb_108993,CCC1=CC2OC1C2=O,3.32615,1.16676,1.10003,2.6945,75.26,-0.2523,-0.0059,0.2464,1177.0105,0.135195,-421.803726,-421.795636,-421.794692,-421.837,30.188,-1722.4996548201,-1732.5328962211,-1742.015812229,-1607.239429209 -gdb_108994,OCC1=CC2CC1C2=O,3.19139,1.18623,1.10233,3.0851,75.12,-0.2332,0.0062,0.2394,1153.569,0.135705,-421.807024,-421.798964,-421.79802,-421.840061,30.309,-1724.5691795021,-1734.6212461731,-1744.104162181,-1609.1602342581 -gdb_108995,OCC1=CC2NC1C2=O,3.18424,1.20465,1.10984,3.7809,71.56,-0.2338,0.0017,0.2355,1128.6349,0.124405,-437.844517,-437.836613,-437.835669,-437.877424,29.502,-1599.492203095,-1608.7529809171,-1617.64290092,-1490.3790556481 -gdb_108996,OCC1=CC2OC1C2=O,3.31746,1.17406,1.09221,3.2206,67.93,-0.2512,-0.0041,0.2471,1127.4057,0.111488,-457.722025,-457.714142,-457.713197,-457.755001,28.959,-1534.8983091621,-1543.2837119291,-1551.580008418,-1432.5660239691 -gdb_108997,CC1C2CC1C(CO)=C2,3.88667,1.00539,0.96592,1.5132,84.73,-0.2101,0.0281,0.2383,1333.2462,0.182764,-387.052862,-387.044103,-387.043159,-387.086296,33.855,-2014.8253499791,-2027.9936263441,-2039.848526372,-1873.1796259361 -gdb_108998,CC1C2OC1C(CO)=C2,4.19553,1.00152,0.95788,0.7666,76.63,-0.2306,0.0042,0.2348,1301.009,0.158878,-422.973469,-422.96506,-422.964116,-423.006494,32.331,-1828.6722950931,-1840.282466611,-1850.951374629,-1699.884857969 -gdb_108999,CCC1=CC2CC1C2C,3.42824,1.05854,1.01066,0.2741,92.03,-0.2115,0.0252,0.2367,1353.7711,0.206531,-351.134227,-351.12532,-351.124376,-351.167716,35.048,-2202.2158526131,-2217.0689906431,-2230.109882681,-2047.489703465 -gdb_109000,CCC1=CC2CC1C2O,3.49552,1.07327,1.02185,1.187,84.85,-0.2151,0.0228,0.2379,1290.6523,0.182985,-387.062603,-387.053986,-387.053042,-387.095802,33.813,-2020.9379151481,-2034.1952977911,-2046.050197819,-1879.1447264901 -gdb_109001,CCC1=CC2NC1C2O,3.59419,1.07058,1.02124,2.2117,81.12,-0.2182,0.0098,0.2279,1273.2059,0.172385,-403.107529,-403.099296,-403.098352,-403.140485,32.419,-1900.525213138,-1913.134378984,-1924.396283007,-1764.9569137601 -gdb_109002,CCC1=CC2OC1C2C,3.59131,1.06994,1.01863,1.8414,84.34,-0.224,0.0099,0.2339,1313.9964,0.182232,-387.053435,-387.044699,-387.043754,-387.086891,33.741,-2015.184912636,-2028.3676217081,-2040.221894227,-1873.552993791 -gdb_109003,CCC1=CC2OC1C2O,3.68388,1.07448,1.02587,1.6888,77.29,-0.2362,0.004,0.2402,1255.7186,0.159267,-422.983974,-422.975758,-422.974813,-423.017027,31.941,-1835.2642771381,-1846.995557893,-1857.663838402,-1706.494410266 -gdb_109004,CN1C2CC1C(CO)=C2,3.89538,1.03139,0.99655,1.5489,81.15,-0.2092,0.0138,0.2229,1289.7343,0.170969,-403.079246,-403.070774,-403.06983,-403.112259,33,-1882.7773760911,-1895.236567286,-1906.498471309,-1747.244844726 -gdb_109005,OCC1=CC2CC1C2O,3.9674,1.01975,0.97866,1.0119,77.52,-0.2138,0.0256,0.2393,1267.0469,0.159268,-422.981271,-422.972792,-422.971848,-423.014423,32.613,-1833.5681203111,-1845.1343661991,-1855.803274217,-1704.8603768301 -gdb_109006,OCC1=CC2NC1C2O,4.05407,1.02168,0.98352,2.738,73.9,-0.2179,0.0123,0.2302,1244.9594,0.148682,-439.026111,-439.018047,-439.017103,-439.058954,31.186,-1713.1014525271,-1724.038934397,-1734.11484641,-1590.5771827321 -gdb_109007,OCC1=CC2OC1C2O,4.27833,1.0101,0.96804,0.8582,69.54,-0.2423,-0.0014,0.2409,1238.2074,0.135899,-458.903594,-458.895706,-458.894762,-458.936201,30.542,-1648.4918708691,-1658.651241579,-1668.134157587,-1532.5570730831 -gdb_109008,CCC1=CC2CC1C=C2,3.49713,1.22508,1.18163,0.2871,87.24,-0.2113,0.0034,0.2147,1178.9259,0.184734,-349.953563,-349.945749,-349.944804,-349.985872,31.762,-2089.190186551,-2102.9520864301,-2114.806358949,-1947.094538555 -gdb_109009,CCC1=CC2OC1C=C2,3.62471,1.23981,1.19623,1.8484,79.3,-0.212,-0.0117,0.2004,1138.5618,0.160123,-385.866908,-385.8592,-385.858256,-385.899252,30.654,-1898.4801613071,-1910.5308441431,-1921.199752161,-1769.521414226 -gdb_109010,OCC1=CC2CC1C=C2,3.57533,1.22188,1.15714,1.4888,80.03,-0.2107,0.0048,0.2155,1137.5023,0.160931,-385.872771,-385.865094,-385.864149,-385.905035,30.578,-1902.1592465741,-1914.229382189,-1924.897662698,-1773.1502987731 -gdb_109011,OCC1=CC2OC1C=C2,3.7062,1.23041,1.17258,2.3244,72.06,-0.2118,-0.0108,0.201,1096.2683,0.136318,-421.785715,-421.778162,-421.777218,-421.817941,29.457,-1711.197590221,-1721.5678039551,-1731.050719963,-1595.2797351781 -gdb_109012,CC12CC(CO)=CC1N2,4.10493,0.99786,0.8871,2.9688,81.08,-0.216,0.0148,0.2309,1356.7109,0.170813,-403.133842,-403.124827,-403.123883,-403.167531,34.099,-1917.0368574551,-1929.155311263,-1940.417215286,-1781.9285221741 -gdb_109013,CC12CC(CO)=CC1O2,4.22946,0.99756,0.88734,2.7271,77.28,-0.2304,0.0099,0.2403,1341.4442,0.157716,-423.016614,-423.007642,-423.006698,-423.050277,33.598,-1855.7461708981,-1867.003054849,-1877.671962867,-1727.3590845161 -gdb_109014,CC12CC1C=C(CO)C2,3.96641,0.99598,0.8878,1.5193,85.06,-0.2131,0.0297,0.2428,1379.3617,0.182194,-387.089707,-387.080599,-387.079655,-387.123395,34.869,-2037.945919084,-2050.8951948081,-2062.750094836,-1896.4595823271 -gdb_109015,CC12CC1N=C(CO)N2,3.32065,1.18788,0.98269,2.2105,76.85,-0.2139,0.0214,0.2353,1243.6843,0.159628,-419.205479,-419.196702,-419.195758,-419.238826,33.546,-1813.3855483441,-1824.7641690411,-1835.4330770591,-1684.4399789521 -gdb_109016,CC12CC1N=C(CO)O2,4.05778,1.11178,0.97618,3.2908,72.73,-0.2488,0.0146,0.2634,1238.8654,0.146998,-439.088227,-439.079622,-439.078677,-439.121524,32.155,-1752.0798015711,-1762.677801072,-1772.7530855761,-1629.8404208621 -gdb_109017,CCC1=CC2CC2(C)C1,3.33734,1.05982,0.91225,0.2753,92.41,-0.214,0.0279,0.2419,1409.5427,0.205859,-351.170384,-351.161124,-351.16018,-351.204222,36.086,-2224.9046955261,-2239.5363228791,-2252.577214917,-2070.3975470191 -gdb_109018,CCC1=CC2CC2(O)C1,3.43811,1.05972,0.91419,1.4555,85.03,-0.215,0.0227,0.2376,1358.0472,0.182205,-387.093133,-387.08421,-387.083266,-387.126626,34.921,-2040.0957649181,-2053.1611298071,-2065.016029835,-1898.4870639061 -gdb_109019,CCC1=CC2NC2(C)C1,3.42507,1.06114,0.91317,1.456,88.82,-0.2185,0.0212,0.2397,1389.0983,0.194459,-367.211178,-367.202054,-367.20111,-367.244941,35.306,-2101.8991263281,-2115.726914652,-2128.174810685,-1953.722288613 -gdb_109020,CCC1=CC2OC2(C)C1,3.4968,1.06078,0.91192,2.0055,84.59,-0.2318,0.0085,0.2403,1371.6553,0.181538,-387.097308,-387.088201,-387.087257,-387.131144,34.743,-2042.715614993,-2055.6655182261,-2067.520418254,-1901.3221495681 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-gdb_109033,OCC1=CC2OC2C1=O,2.90629,1.36928,0.99781,2.6051,67.29,-0.2457,-0.0684,0.1773,1134.5901,0.111765,-457.751875,-457.743861,-457.742917,-457.784885,29.194,-1553.6294528121,-1561.9326519001,-1570.229575898,-1451.318502925 -gdb_109034,CC1C2CC2C=C1CO,2.66617,1.31629,0.98227,1.4927,84.32,-0.2144,0.0292,0.2436,1258.075,0.182718,-387.084921,-387.075936,-387.074992,-387.118481,34.473,-2034.9426610101,-2047.9691203411,-2059.824020369,-1893.376003101 -gdb_109035,CC1C2NC2C=C1CO,2.71963,1.31278,0.99444,1.8923,80.36,-0.2276,0.0148,0.2425,1230.508,0.171733,-403.125994,-403.117315,-403.116371,-403.159254,33.429,-1912.112166823,-1924.4414636551,-1935.703367678,-1776.734630181 -gdb_109036,CC1C2OC2C=C1CO,2.75779,1.3167,0.99842,1.0914,76.13,-0.2386,0.0013,0.2399,1208.3329,0.158909,-423.009777,-423.001169,-423.000225,-423.043035,32.718,-1851.4558918651,-1862.941189092,-1873.61009711,-1722.814664338 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-gdb_109149,CC1(O)CC=C(CO)C1,3.6368,0.91924,0.87377,1.9143,80.56,-0.2329,0.0283,0.2612,1426.1321,0.181131,-424.23905,-424.229403,-424.228459,-424.27342,36.764,-1994.9841429081,-2007.5945637721,-2019.4494638,-1853.6697436171 -gdb_109150,CCC1=CCC(C1)(C)C,2.90889,1.00526,0.93143,0.2361,95.02,-0.2246,0.0339,0.2585,1468.5254,0.228304,-352.389896,-352.379726,-352.378782,-352.424784,39.181,-2362.3078312201,-2378.1455308711,-2392.372414919,-2195.088605391 -gdb_109151,CCC1=CCC(C)(O)C1,2.9622,1.00761,0.9318,1.1388,87.92,-0.2275,0.0312,0.2587,1420.7556,0.204563,-388.317752,-388.307781,-388.306836,-388.352612,38.116,-2180.703589075,-2194.8884300201,-2207.928694549,-2026.5817310941 -gdb_109152,CCC1=NCC(O1)(C)C,2.89815,1.12002,1.02214,1.5945,83.14,-0.2369,0.0337,0.2705,1335.9026,0.193005,-404.394549,-404.384572,-404.383628,-404.430061,36.742,-2080.290226404,-2093.5821220421,-2106.030018075,-1932.9548782581 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-gdb_109157,CCC1=CCN(C1=O)C,2.95873,1.25389,0.95167,3.5502,83.65,-0.2359,-0.0186,0.2172,1295.2971,0.171128,-403.210954,-403.201529,-403.200585,-403.2454,34.042,-1965.4253314631,-1977.2865065811,-1988.548410604,-1830.7920204951 -gdb_109158,CN1CC=C(C1=O)CO,3.40136,1.14444,0.87027,2.4106,76.35,-0.2356,-0.0171,0.2185,1309.2366,0.147319,-439.130166,-439.120865,-439.119921,-439.164608,32.896,-1778.396901522,-1788.558154759,-1798.634066772,-1656.876018618 -gdb_109159,CNC1=NCC(C)C1=O,3.15082,1.19309,0.91369,0.4044,79.82,-0.2253,-0.0496,0.1757,1310.7766,0.15939,-419.25291,-419.243336,-419.242392,-419.287937,33.903,-1843.148927723,-1854.027423747,-1864.696331765,-1715.257573451 -gdb_109160,CNC1=NCC(O)C1=O,3.30337,1.18868,0.90765,1.9121,72.63,-0.2333,-0.0625,0.1709,1261.9921,0.135837,-455.172417,-455.163175,-455.16223,-455.207017,32.601,-1656.305612937,-1665.6147089521,-1675.096997451,-1541.261250422 -gdb_109161,OCC1=CCC(O)C1=O,3.25717,1.13266,0.86899,2.6801,71.92,-0.2453,-0.0493,0.196,1285.2325,0.135145,-458.989088,-458.980156,-458.979212,-459.023227,32.297,-1702.1401253151,-1711.6443766291,-1721.1272926371,-1587.1666713171 -gdb_109162,CC1C(O)CC=C1CO,2.54378,1.21811,0.94043,2.2174,80.68,-0.232,0.0267,0.2586,1306.7631,0.18178,-424.233347,-424.223687,-424.222742,-424.267726,36.277,-1991.4054590811,-2004.007722328,-2015.861994847,-1850.096707371 -gdb_109163,CC1CC=C(CO)C1C,3.09791,1.05047,0.86123,1.4826,87.74,-0.2229,0.0356,0.2585,1429.3999,0.205187,-388.30618,-388.296132,-388.295188,-388.340974,37.693,-2173.442054927,-2187.5785776791,-2200.619469717,-2019.2787813521 -gdb_109164,CC1CC=C(CO)C1O,3.18251,1.07057,0.87302,0.9138,80.83,-0.2373,0.0215,0.2587,1376.522,0.181825,-424.234818,-424.224995,-424.224051,-424.269551,36.381,-1992.3285248201,-2004.8285041001,-2016.683404128,-1851.2419112961 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-gdb_109169,COC1=NCC(C)N1C,2.70913,1.33909,1.00985,1.6621,80.82,-0.1978,0.0685,0.2662,1260.1007,0.182558,-420.425808,-420.4159,-420.414956,-420.460788,35.36,-1951.3013588911,-1963.747372397,-1975.602272425,-1810.009549924 -gdb_109170,OCC1=CCC(O)C1O,2.84342,1.16796,0.90749,1.8391,73.21,-0.2446,0.0143,0.259,1287.5985,0.159063,-460.162514,-460.153211,-460.152267,-460.197041,34.401,-1810.6238812351,-1821.6724321981,-1832.341340216,-1682.5229389571 -gdb_109171,CC1CC=C(CO)CO1,4.1444,0.92585,0.78458,1.5151,81.9,-0.2314,0.0307,0.2621,1482.8576,0.181977,-424.232793,-424.223303,-424.222359,-424.267154,35.235,-1991.0578190951,-2003.7667588721,-2015.6216589,-1849.7377722231 -gdb_109172,CC1CCC(CO)=CC1,3.87275,0.89881,0.75845,1.4322,88.74,-0.2233,0.0381,0.2615,1558.2911,0.206206,-388.313799,-388.30412,-388.303176,-388.348217,36.654,-2178.2230459981,-2192.5911195711,-2205.632011609,-2023.823829039 -gdb_109173,CC1COC(CO)=NC1,4.16158,0.97751,0.82179,4.1235,77.09,-0.2533,0.0222,0.2755,1415.9736,0.171566,-440.307971,-440.298908,-440.297963,-440.341841,33.629,-1889.6285193531,-1901.71622522,-1912.977501734,-1754.377739529 -gdb_109174,CCC1=CCC(C)CC1,3.68359,0.89137,0.7876,0.2055,96.1,-0.2251,0.0349,0.2601,1601.4536,0.229935,-352.393623,-352.383811,-352.382867,-352.428174,37.797,-2364.646557263,-2380.7089051361,-2394.935789184,-2197.2158609011 -gdb_109175,CCC1=CCC(C)OC1,3.77755,0.93322,0.82229,1.1412,89.24,-0.233,0.0279,0.2609,1517.8427,0.205705,-388.313216,-388.303576,-388.302632,-388.347797,36.399,-2177.8572082511,-2192.2497546751,-2205.290646713,-2023.5602752591 -gdb_109176,CCC1=CCC(O)CC1,3.73859,0.89517,0.79061,1.2829,88.68,-0.2305,0.0299,0.2603,1536.2903,0.206477,-388.318185,-388.308629,-388.307685,-388.35254,36.592,-2180.9753004721,-2195.4205576521,-2208.46144969,-2026.536550446 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-gdb_109197,OCC1=NCC(N1)C#C,3.60458,0.98322,0.91384,3.3744,75.56,-0.2391,0.01,0.2491,1310.3687,0.135982,-417.979913,-417.971062,-417.970118,-418.01394,32.474,-1672.1834731641,-1681.7385527071,-1691.221468715,-1557.035571664 -gdb_109198,OCC1=NCC(N1)C#N,2.6956,1.22571,0.96675,2.2247,70.06,-0.2472,-0.0055,0.2417,1211.2042,0.125937,-434.084091,-434.075662,-434.074718,-434.117869,30.417,-1588.951934422,-1597.8826425101,-1606.772562513,-1480.025157148 -gdb_109199,OCC1=NCC(O1)C#C,4.25832,0.94498,0.85935,2.9472,72.33,-0.264,0.0067,0.2707,1333.2945,0.123233,-437.859336,-437.850495,-437.849551,-437.893832,31.525,-1608.791258966,-1617.464060855,-1626.353980858,-1500.67522332 -gdb_109200,OCC1=NCC(O1)C#N,4.23429,0.95125,0.86454,2.7294,67.2,-0.2802,-0.0145,0.2656,1301.808,0.112723,-453.962737,-453.954181,-453.953236,-453.997101,29.612,-1525.0721457311,-1533.0346074321,-1541.330903921,-1423.250652864 -gdb_109201,CCC1=CCC(C1)C=O,3.55235,0.8528,0.73974,3.0738,86.54,-0.2383,-0.0176,0.2207,1574.854,0.181881,-387.123834,-387.114353,-387.113408,-387.159216,34.422,-2059.3609187271,-2072.0761335941,-2083.930406113,-1918.9375822161 -gdb_109202,CCC1=CCN(C1)C=O,4.39729,0.85656,0.7579,4.5073,83.78,-0.2326,0.0111,0.2437,1527.0742,0.17122,-403.192969,-403.183712,-403.182768,-403.227946,33.236,-1954.139582098,-1966.1061787281,-1977.368082751,-1819.839478409 -gdb_109203,CCC1=NCC(O1)C=O,3.02887,1.13575,0.96755,2.2735,74.09,-0.2478,-0.0321,0.2158,1279.4094,0.146731,-439.116784,-439.107763,-439.106819,-439.151834,31.603,-1769.999576084,-1780.336531841,-1790.412443854,-1648.860218652 -gdb_109204,COC1=NCC(N1)C=O,3.25382,1.14264,0.9805,1.1934,70.49,-0.2284,-0.0346,0.1938,1232.847,0.136375,-455.166425,-455.157789,-455.156845,-455.200367,30.601,-1652.5455790091,-1662.234945478,-1671.717861486,-1537.0883155721 -gdb_109205,OCC1=CCC(C1)C=O,5.1141,0.77037,0.6936,3.5221,79.33,-0.2376,-0.0178,0.2198,1578.5428,0.158192,-423.043248,-423.033939,-423.032995,-423.078378,33.214,-1872.4592456041,-1883.5046590221,-1894.17356704,-1744.992714925 -gdb_109206,C1C=C(CN1C=O)CO,5.74251,0.80927,0.7188,5.3414,76.48,-0.2332,0.0127,0.2459,1510.4738,0.14741,-439.112028,-439.102893,-439.101949,-439.146943,32.071,-1767.0151432801,-1777.280563011,-1787.356475024,-1645.791072133 -gdb_109207,OCC1=NCC(N1)C=O,3.25666,1.07573,0.93326,3.5392,70.16,-0.2422,-0.0433,0.1989,1263.7691,0.136088,-455.161878,-455.153195,-455.152251,-455.195969,31.047,-1649.692295586,-1659.352169132,-1668.83508514,-1534.32853099 -gdb_109208,OCC1=NCC(O1)C=O,3.38992,1.08135,0.94773,3.8156,66.6,-0.2607,-0.0415,0.2193,1239.6564,0.123165,-475.037029,-475.028277,-475.027333,-475.071577,30.277,-1583.6193629401,-1592.347385621,-1601.237305624,-1475.27993409 -gdb_109209,CC12CC1C(CO)=CC2,3.84501,1.02031,0.91227,1.4345,84.93,-0.2144,0.0329,0.2473,1357.4489,0.182166,-387.090112,-387.080993,-387.080048,-387.123752,34.897,-2038.200060229,-2051.1424333541,-2062.996705873,-1896.6836030401 -gdb_109210,CC12CC=C(CO)C1N2,3.99881,1.02093,0.91084,1.5276,81.06,-0.2181,0.0189,0.2371,1337.1321,0.170874,-403.13402,-403.125029,-403.124085,-403.167582,34.073,-1917.1485540571,-1929.2820680811,-1940.543972104,-1781.9605251331 -gdb_109211,CC12CC=C(CO)C1O2,4.13316,1.01514,0.90526,1.1636,76.86,-0.237,0.0077,0.2447,1326.1685,0.158193,-423.017419,-423.008621,-423.007676,-423.0508,33.335,-1856.2513156431,-1867.6173861601,-1878.285666669,-1727.6872717231 -gdb_109212,CC12CN1C(CO)=NC2,3.98333,1.10408,0.98341,3.5463,76.58,-0.2487,0.0013,0.25,1250.5705,0.159443,-419.197825,-419.189173,-419.188229,-419.230978,32.682,-1808.5825944581,-1820.03965378,-1830.708561798,-1679.51528832 -gdb_109213,CCC1=CCC2(C)CC12,3.05965,1.08814,0.98896,0.1991,92.23,-0.2154,0.0295,0.2449,1369.0875,0.205922,-351.170644,-351.161355,-351.160411,-351.204526,36.057,-2225.067847866,-2239.6812774581,-2252.722169496,-2070.588309755 -gdb_109214,CCC1=CCC2(C)NC12,3.15083,1.09189,0.98346,1.5359,88.77,-0.2204,0.0234,0.2439,1352.364,0.194482,-367.211042,-367.201888,-367.200943,-367.244832,35.286,-2101.8137851041,-2115.6227481581,-2128.070016682,-1953.653890132 -gdb_109215,CCC1=CCC2(C)OC12,3.24098,1.09176,0.98127,1.7728,84.66,-0.2317,0.0111,0.2428,1336.8288,0.1815,-387.096903,-387.087756,-387.086812,-387.130766,34.751,-2042.4614738481,-2055.3862767211,-2067.241176749,-1901.0849511661 -gdb_109216,CCC1=CCC2(O)CC12,3.12471,1.09513,0.99299,1.1843,84.99,-0.2192,0.0255,0.2447,1315.9762,0.182145,-387.093149,-387.08413,-387.083186,-387.126782,35,-2040.105805062,-2053.1109290871,-2064.965829115,-1898.5849553101 -gdb_109217,CNC1=NCC2(C)OC12,4.26145,1.07548,0.95848,2.2843,78.21,-0.2182,0.0223,0.2405,1290.7067,0.159184,-419.206946,-419.19799,-419.197046,-419.240395,33.348,-1814.306104047,-1825.572400633,-1836.241308651,-1685.424540573 -gdb_109218,COC1=NCC2(C)CN12,4.0202,1.16354,1.03325,1.1562,76.93,-0.2344,0.0346,0.269,1223.1838,0.159757,-419.201454,-419.192857,-419.191913,-419.234499,32.194,-1810.8598246191,-1822.3513969361,-1833.020304954,-1681.7247475091 -gdb_109219,OCC1=CCC2(O)CC12,3.93185,1.02541,0.9148,1.4476,77.61,-0.2183,0.0289,0.2472,1302.3003,0.15841,-423.012561,-423.00371,-423.002766,-423.045945,33.832,-1853.2028769211,-1864.5356894611,-1875.204597479,-1724.640715528 -gdb_109220,CCC1=CCC2(C1)CC2,3.5709,0.96892,0.85924,0.3112,92.57,-0.2241,0.0345,0.2586,1473.0187,0.206152,-351.166094,-351.156882,-351.155937,-351.200661,35.448,-2222.212681916,-2236.8744297011,-2249.91469423,-2068.1629874701 -gdb_109221,CCC1=CCC2(CO2)C1,3.72243,0.97283,0.8611,1.8515,85.39,-0.2336,0.0277,0.2614,1426.2784,0.182051,-387.092767,-387.083791,-387.082847,-387.127092,33.917,-2039.866096624,-2052.8982035361,-2064.753103564,-1898.7794831001 -gdb_109222,CCC1=NCC2(O1)CC2,3.39344,1.1264,0.95862,1.3897,80.83,-0.2293,0.0296,0.2588,1312.6229,0.170913,-403.163173,-403.154321,-403.153377,-403.197551,32.963,-1935.442323934,-1947.663061709,-1958.924965732,-1800.766342354 -gdb_109223,COC1=NCC2(CC2)N1,4.68412,1.01814,0.91462,1.4928,77.68,-0.2086,0.0616,0.2701,1321.7985,0.160178,-419.205723,-419.197131,-419.196187,-419.239148,32.254,-1813.53866054,-1825.0333704021,-1835.70227842,-1684.6420368501 -gdb_109224,C1CC12CC=C(C2)CO,4.44754,0.90649,0.8173,1.5065,85.28,-0.2232,0.0371,0.2603,1455.247,0.182408,-387.085626,-387.076558,-387.075614,-387.120087,34.278,-2035.385054855,-2048.359430939,-2060.214330967,-1894.3837825551 -gdb_109225,OCC1=CCC2(CN2)C1,4.55105,0.91097,0.8207,1.1282,81.77,-0.2272,0.0333,0.2604,1426.8129,0.171176,-403.128196,-403.119293,-403.118349,-403.162411,33.402,-1913.4939416411,-1925.6826764571,-1936.94458048,-1778.7156760941 -gdb_109226,OCC1=CCC2(CO2)C1,4.63409,0.91373,0.82164,2.3408,78.07,-0.2324,0.03,0.2624,1404.5597,0.15833,-423.012255,-423.003452,-423.002508,-423.046306,32.731,-1853.0108591671,-1864.3737921391,-1875.042700157,-1724.867246277 -gdb_109227,OCC1=NCC2(CC2)N1,4.67028,0.96958,0.87396,3.7689,77.55,-0.2196,0.0248,0.2444,1350.1633,0.159988,-419.201788,-419.1932,-419.192256,-419.235275,32.605,-1811.0694126251,-1822.5666325231,-1833.235540541,-1682.2116944931 -gdb_109228,C1CC12CN=C(O2)CO,4.67165,0.99829,0.89084,3.2576,73.63,-0.2437,0.0201,0.2638,1315.4628,0.147466,-439.084416,-439.075898,-439.074954,-439.118168,31.534,-1749.688364772,-1760.3409575561,-1770.416869569,-1627.734500658 -gdb_109229,CC1C2CC=C(CO)C12,2.79867,1.1877,1.06032,1.4558,84.25,-0.2147,0.0319,0.2466,1252.9024,0.182608,-387.086516,-387.077439,-387.076494,-387.120297,34.447,-2035.9435378651,-2048.9122663681,-2060.766538887,-1894.5155594451 -gdb_109230,CC1C2CN=C(CO)N12,2.85848,1.31482,1.15748,3.4797,75.87,-0.243,0.0008,0.2438,1143.0075,0.15986,-419.193668,-419.185089,-419.184145,-419.226862,32.24,-1805.9740395451,-1817.4769070241,-1828.145815042,-1676.932461276 -gdb_109231,CC1C2N1CC=C2CO,3.32671,1.06501,0.8716,2.2764,81.96,-0.2105,0.0234,0.234,1369.5277,0.170626,-403.12749,-403.118485,-403.117541,-403.161248,33.731,-1913.0509202871,-1925.1756491851,-1936.437553208,-1777.985883127 -gdb_109232,CCC1=CCC2C(C)C12,2.66241,1.19583,1.07164,0.204,91.65,-0.2155,0.0286,0.2441,1306.5383,0.206307,-351.166829,-351.157568,-351.156624,-351.200908,35.643,-2222.6739010311,-2237.3049008751,-2250.345792913,-2068.3179821931 -gdb_109233,CCC1=CCC2C(O)C12,2.78986,1.2067,1.09539,1.716,84.19,-0.2189,0.0165,0.2354,1244.6807,0.182923,-387.091263,-387.082444,-387.0815,-387.124848,34.152,-2038.9223230881,-2052.0529489131,-2063.907848941,-1897.3713529041 -gdb_109234,CN1C2CC=C(CO)C12,2.96035,1.20211,1.0763,1.3613,80.84,-0.2176,0.0194,0.237,1214.5242,0.170716,-403.118827,-403.109928,-403.108984,-403.152413,33.54,-1907.61480982,-1919.8060546721,-1931.067958695,-1772.4418411121 -gdb_109235,COC1=NCC2C(C)N12,2.88464,1.39737,1.21744,1.368,76.18,-0.2296,0.0339,0.2635,1117.2501,0.160248,-419.19735,-419.188859,-419.187915,-419.230387,31.697,-1808.284527683,-1819.8426159541,-1830.511523972,-1679.144430501 -gdb_109236,OCC1=CCC2C(O)C12,2.91846,1.20969,1.08939,2.1688,76.81,-0.2188,0.0198,0.2386,1188.0178,0.159238,-423.010955,-423.002329,-423.001384,-423.044296,32.934,-1852.1950974671,-1863.6690995321,-1874.337380041,-1723.605953187 -gdb_109237,CC12CC1CC=C2CO,2.52579,1.37452,1.02739,1.533,84.45,-0.2147,0.034,0.2487,1233.8187,0.182339,-387.089243,-387.080161,-387.079217,-387.122743,34.874,-2037.6547549081,-2050.6203458661,-2062.475245894,-1896.0504464591 -gdb_109238,CC12CN1CC=C2CO,2.65004,1.36774,1.03926,2.3278,80.94,-0.2119,0.0243,0.2362,1205.5352,0.170483,-403.127208,-403.118242,-403.117298,-403.160676,34.025,-1912.873962749,-1925.0231644981,-1936.285068521,-1777.6269479791 -gdb_109239,CC12NC1CC=C2CO,2.55305,1.37855,1.0238,1.9247,80.49,-0.2274,0.0214,0.2488,1215.8597,0.171182,-403.131464,-403.122639,-403.121695,-403.164742,33.908,-1915.544641053,-1927.7823215711,-1939.044225594,-1780.178399573 -gdb_109240,CC12OC1CC=C2CO,2.58928,1.3865,1.01976,0.9962,76.48,-0.2366,0.0091,0.2457,1199.1761,0.15824,-423.017097,-423.008312,-423.007368,-423.050404,33.331,-1856.049257745,-1867.4234858791,-1878.092393897,-1727.438778159 -gdb_109241,CCC1=CCC2CC12C,2.47961,1.41239,1.07532,0.2497,91.65,-0.2153,0.028,0.2433,1251.5535,0.206035,-351.168615,-351.159375,-351.158431,-351.202262,36.067,-2223.794632105,-2238.4388096381,-2251.479701676,-2069.1676293791 -gdb_109242,CCC1=CCC2CC12O,2.55163,1.44641,1.09854,1.2521,84.51,-0.2202,0.0242,0.2444,1196.39,0.182385,-387.092893,-387.083946,-387.083002,-387.126157,34.941,-2039.9451627581,-2052.9954674311,-2064.850367459,-1898.1927621851 -gdb_109243,CCC1=CCC2NC12C,2.52271,1.42187,1.07065,1.558,88.2,-0.2222,0.0236,0.2458,1233.3941,0.194611,-367.20917,-367.200073,-367.199129,-367.242753,35.263,-2100.639088256,-2114.4838193231,-2126.931715356,-1952.3492989211 -gdb_109244,CCC1=CCC2OC12C,2.55073,1.43206,1.07024,1.7967,84.15,-0.2311,0.0114,0.2425,1215.1596,0.181687,-387.095431,-387.08637,-387.085426,-387.129056,34.678,-2041.5377806001,-2054.5165492471,-2066.371449275,-1900.0119107761 -gdb_109245,OCC1=CCC2CC12O,2.60806,1.36886,1.02713,1.1299,76.76,-0.2261,0.0208,0.2469,1192.1667,0.158881,-423.013835,-423.005134,-423.004189,-423.046938,33.623,-1854.002323387,-1865.429262277,-1876.097542786,-1725.263831965 -gdb_109246,CCC1=CCC2CC1C2,3.04631,1.25778,1.10495,0.1557,91.25,-0.2202,0.028,0.2482,1242.9437,0.208231,-351.164451,-351.156138,-351.155194,-351.197241,33.468,-2221.181684629,-2236.4075630051,-2249.448455043,-2066.0169066901 -gdb_109247,CCC1=CCC2CC1O2,3.1376,1.28293,1.1217,1.6706,83.64,-0.2265,0.0124,0.2389,1195.2583,0.184146,-387.084706,-387.076602,-387.075658,-387.117359,32.073,-2034.807746575,-2048.3870413351,-2060.241941363,-1892.6719380031 -gdb_109248,OCC1=CCC2CC1C2,3.35536,1.20939,1.04262,1.4104,84.04,-0.2181,0.0334,0.2515,1221.8196,0.184645,-387.084215,-387.07609,-387.075146,-387.116836,32.23,-2034.499639656,-2048.0657567271,-2059.920656755,-1892.343750796 -gdb_109249,OCC1=CCC2CC1O2,3.48711,1.22068,1.05458,1.8693,76.49,-0.2251,0.0173,0.2424,1178.3506,0.160401,-423.004218,-422.996256,-422.995312,-423.036788,30.902,-1847.9675693341,-1859.8582373751,-1870.527145393,-1718.8946156151 -gdb_109250,OCC1=CCN2CC1C2,3.52681,1.21224,1.05065,2.5364,80.27,-0.2067,0.0266,0.2333,1192.4134,0.172912,-403.109952,-403.101972,-403.101027,-403.142495,31.378,-1902.0456674451,-1914.8135930681,-1926.074869582,-1766.21820685 -gdb_109251,CCC1=CCC2CC2C1,3.32291,1.10033,0.94358,0.265,91.78,-0.2258,0.0331,0.2589,1365.1768,0.207615,-351.170463,-351.161665,-351.160721,-351.204018,34.54,-2224.954268737,-2239.8758052481,-2252.916697286,-2070.2695351831 -gdb_109252,CCC1=CCC2OC2C1,3.43332,1.10746,0.94103,1.8189,84.63,-0.2331,0.0284,0.2615,1325.6987,0.183371,-387.098527,-387.089921,-387.088977,-387.132115,32.982,-2043.4805484641,-2056.7448337061,-2068.599733734,-1901.9314608071 -gdb_109253,CCC1=NCC2CC2O1,3.50288,1.20171,1.01454,1.6542,80.36,-0.2386,0.0331,0.2717,1249.0881,0.172053,-403.15728,-403.148763,-403.147819,-403.191035,32.156,-1931.7444133971,-1944.175366687,-1955.43727071,-1796.67749371 -gdb_109254,OCC1=CCC2CC2C1,3.38735,1.11315,0.93848,1.4149,84.36,-0.224,0.0366,0.2606,1306.9129,0.183899,-387.090628,-387.08196,-387.081015,-387.124082,33.392,-2038.523854873,-2051.749234557,-2063.603507076,-1896.89068101 -gdb_109255,OCC1=CCC2CN2C1,3.49202,1.12354,0.94838,1.0023,80.5,-0.2225,0.0223,0.2447,1273.3064,0.172441,-403.125189,-403.116847,-403.115903,-403.158207,32.309,-1911.607022078,-1924.147789443,-1935.409693466,-1776.077628258 -gdb_109256,OCC1=CCC2NC2C1,3.50279,1.11077,0.92645,1.7528,81.15,-0.2204,0.04,0.2603,1294.1376,0.172518,-403.133433,-403.124884,-403.12394,-403.166876,32.56,-1916.7802062741,-1929.1910792761,-1940.452983299,-1781.5175037791 -gdb_109257,OCC1=CCC2OC2C1,3.55222,1.11571,0.92846,2.2045,77.28,-0.2311,0.0317,0.2628,1271.7612,0.159647,-423.018637,-423.010165,-423.009221,-423.052061,31.833,-1857.0156216051,-1868.5862600561,-1879.255168074,-1728.4785605721 -gdb_109258,OCC1=CCN2CC2C1,3.54474,1.10792,0.94341,1.163,80.49,-0.223,0.0219,0.2449,1278.7507,0.172409,-403.125488,-403.11715,-403.116205,-403.158525,32.296,-1911.7946472691,-1924.3379246701,-1935.599201184,-1776.27717612 -gdb_109259,OCC1=NCC2CC2O1,3.74711,1.1982,0.99318,3.9111,72.9,-0.2531,0.0223,0.2754,1197.2279,0.148773,-439.08173,-439.073683,-439.072739,-439.114725,30.488,-1748.002875598,-1758.9510251211,-1769.026937134,-1625.5739871711 -gdb_109260,CCC1=CCC2CCC12,2.79102,1.28186,1.01954,0.1889,91.46,-0.224,0.0321,0.256,1290.8616,0.207605,-351.169292,-351.160576,-351.159632,-351.202948,33.903,-2224.219455698,-2239.1924479471,-2252.233339985,-2069.5981005531 -gdb_109261,CCC1=CCC2COC12,2.87925,1.30403,1.03645,1.6228,84.23,-0.2345,0.0188,0.2533,1243.2597,0.183867,-387.091477,-387.082986,-387.082042,-387.125039,32.19,-2039.0566100141,-2052.3930587911,-2064.247958819,-1897.4912071231 -gdb_109262,CCC1=CCC2OCC12,2.98748,1.25726,1.02077,1.8344,84.41,-0.2335,0.0237,0.2572,1251.9705,0.183752,-387.092498,-387.084047,-387.083103,-387.125962,32.199,-2039.697296703,-2053.0588458401,-2064.913745868,-1898.0703979301 -gdb_109263,COC1=NCC2CCN12,3.21014,1.42592,1.10653,1.5905,76.39,-0.2167,0.0498,0.2665,1134.9603,0.161654,-419.201442,-419.193356,-419.192411,-419.234418,30.068,-1810.852294511,-1822.6645239271,-1833.332804436,-1681.6739192801 -gdb_109264,OCC1=CCC2CCC12,3.02412,1.23766,0.9884,1.4342,84.2,-0.2229,0.0347,0.2576,1256.0976,0.183779,-387.088937,-387.080368,-387.079424,-387.122466,32.763,-2037.462737154,-2050.750240229,-2062.605140257,-1895.876626466 -gdb_109265,OCC1=CCC2COC12,3.14271,1.25799,1.00024,0.7619,76.9,-0.2344,0.0211,0.2555,1208.1958,0.160157,-423.011345,-423.00305,-423.002105,-423.044642,30.998,-1852.4398259771,-1864.1215335211,-1874.78981403,-1723.823071301 -gdb_109266,OCC1=CCC2OCC12,3.28538,1.21312,0.98678,2.6701,77.18,-0.2323,0.0262,0.2584,1217.0796,0.159979,-423.011872,-423.003585,-423.002641,-423.045154,31.025,-1852.7705232201,-1864.4572508361,-1875.126158854,-1724.1443559091 -gdb_109267,OCC1=NCC2CCN12,3.21524,1.32276,1.04581,3.7417,76.24,-0.2288,0.0149,0.2438,1167.875,0.161514,-419.197325,-419.189264,-419.18832,-419.230323,30.409,-1808.268839958,-1820.096757099,-1830.765665117,-1679.104269925 -gdb_109268,CCC1=CCC=CC=C1,2.8677,1.22057,1.00802,0.2408,94.23,-0.2123,-0.0268,0.1855,1285.2343,0.18394,-349.98286,-349.97421,-349.973266,-350.016139,33.616,-2107.5743177241,-2120.8116200791,-2132.666520107,-1966.0873534581 -gdb_109269,C1C=CC=CC(=C1)CO,3.21338,1.17825,0.92968,1.3764,87.33,-0.2112,-0.0255,0.1857,1273.5313,0.160365,-385.902509,-385.89404,-385.893096,-385.935573,32.412,-1920.8201092161,-1932.393257703,-1943.062165721,-1792.3131686151 -gdb_109270,CCC1=CCC=CCC1,3.00802,1.09885,0.87928,0.3074,93.53,-0.2253,0.0263,0.2516,1419.7771,0.206937,-351.173108,-351.163751,-351.162807,-351.207823,35.545,-2226.6140300421,-2241.1847890221,-2254.22568106,-2072.6572069281 -gdb_109271,CCC1=CCN=COC1,3.25758,1.13332,0.92075,2.4167,81.91,-0.2312,-0.0007,0.2305,1319.3424,0.171988,-403.15208,-403.143215,-403.142271,-403.185958,32.861,-1928.4813665971,-1940.6939467551,-1951.955850778,-1793.4916305171 -gdb_109272,CCC1=NCC=CCO1,3.09354,1.22142,0.94827,1.4523,83.17,-0.2351,0.0136,0.2487,1293.3091,0.171101,-403.157328,-403.148205,-403.147261,-403.192083,33.283,-1931.774533829,-1943.8252166651,-1955.087120688,-1797.3351231421 -gdb_109273,COC1=NCC=CCN1,3.20239,1.26887,0.99266,1.7655,78.14,-0.2108,0.0107,0.2216,1224.061,0.160455,-419.209491,-419.200456,-419.199512,-419.243463,32.945,-1815.9031144521,-1827.119837827,-1837.788745845,-1687.3497381851 -gdb_109274,C1CC(=CCC=C1)CO,2.96841,1.12062,0.86231,1.5067,86.69,-0.2215,0.0315,0.2529,1372.7281,0.183174,-387.093825,-387.084579,-387.083635,-387.129155,34.366,-2040.530001146,-2053.3926806281,-2065.247580656,-1900.074034167 -gdb_109275,C1C=C(COC=N1)CO,3.14659,1.16933,0.9256,3.2397,74.67,-0.2297,0.0047,0.2344,1255.7691,0.148063,-439.072244,-439.06347,-439.062525,-439.106279,31.752,-1742.0503252241,-1752.5422757041,-1762.617560208,-1620.2740461571 -gdb_109276,C1C=CCOC(=N1)CO,3.24058,1.21433,0.90967,3.7829,76.09,-0.2519,0.0037,0.2556,1258.9304,0.14801,-439.083372,-439.074798,-439.073854,-439.117184,31.487,-1749.033245376,-1759.650697656,-1769.726609669,-1627.117031802 -gdb_109277,CCC1=CCCC(=O)C1,2.68405,1.13938,0.87432,2.8297,85.62,-0.2334,-0.0102,0.2232,1388.499,0.182736,-387.137602,-387.128442,-387.127498,-387.172171,34.209,-2068.0004626391,-2080.9171078951,-2092.772007923,-1927.0669613111 -gdb_109278,CCC1=CCCC(=O)N1,2.6632,1.21452,0.89399,3.3326,83.21,-0.2117,0.0014,0.2131,1341.8055,0.172191,-403.214553,-403.205619,-403.204674,-403.248486,33.627,-1967.6837363541,-1979.8530183911,-1991.114294905,-1832.7285132691 -gdb_109279,CCC1=CCNC(=O)C1,2.76823,1.13583,0.85848,3.6978,82.7,-0.2367,0.0174,0.2541,1379.3628,0.172019,-403.206958,-403.197791,-403.196847,-403.241898,33.535,-1962.917805499,-1974.9408779391,-1986.202781962,-1828.5944839771 -gdb_109280,CCC1=CCNC(=O)N1,2.67637,1.25042,0.91584,3.4489,79.14,-0.2064,0.0175,0.2239,1300.6773,0.160912,-419.274267,-419.265122,-419.264178,-419.308999,33.34,-1856.5506374361,-1867.6983348211,-1878.3672428391,-1728.474168009 -gdb_109281,CCC1=CCOC(=N)C1,2.60564,1.22838,0.92984,3.217,83.18,-0.2461,0.0083,0.2545,1316.7821,0.171512,-403.175561,-403.166528,-403.165583,-403.210083,33.349,-1943.2159054261,-1955.3230640721,-1966.584340586,-1808.6302851421 -gdb_109282,CCC1=CCOC(=O)C1,2.78308,1.1511,0.8804,4.4516,78.69,-0.252,0.0076,0.2597,1343.1361,0.159082,-423.077746,-423.068667,-423.067723,-423.113541,32.52,-1894.1070510861,-1905.2967915741,-1915.965699592,-1767.0578138921 -gdb_109283,CCC1=CCOC(=O)N1,2.89698,1.21261,0.91026,4.779,75.47,-0.2231,0.0035,0.2266,1287.5275,0.148464,-439.146173,-439.137446,-439.136501,-439.180228,31.885,-1788.4414380851,-1798.9628814881,-1809.0381659921,-1666.677709198 -gdb_109284,CCC1=NCCC(=O)O1,2.73684,1.30243,0.94954,1.996,74.47,-0.2688,-0.0206,0.2482,1253.5606,0.147892,-439.148477,-439.139861,-439.138917,-439.182401,31.422,-1789.8872188211,-1800.4783157231,-1810.554227736,-1668.0412862551 -gdb_109285,COC1=NCCC(=O)N1,3.41726,1.19222,0.91214,2.4403,71.67,-0.2471,-0.0044,0.2426,1248.1861,0.137487,-455.205182,-455.196816,-455.195872,-455.238446,30.614,-1676.865945322,-1686.7247392211,-1696.207655229,-1560.983230783 -gdb_109286,C1CC(=O)CC(=C1)CO,3.25551,1.04709,0.82966,2.9369,78.42,-0.2332,-0.01,0.2233,1368.1932,0.158996,-423.057889,-423.048883,-423.047939,-423.0922,33.05,-1881.6466048731,-1892.8821535181,-1903.551061536,-1753.666144323 -gdb_109287,C1CC(=O)NC(=C1)CO,2.63167,1.26418,0.89997,3.832,76.01,-0.2191,-0.0066,0.2125,1273.977,0.149222,-439.136883,-439.12842,-439.127476,-439.170276,31.894,-1782.6118794751,-1793.2989852541,-1803.374897267,-1660.43273963 -gdb_109288,C1C=C(CC(=O)N1)CO,3.43398,1.04402,0.81257,3.449,75.46,-0.2374,0.0208,0.2582,1359.4884,0.148347,-439.127432,-439.118465,-439.117521,-439.161951,32.333,-1776.681291916,-1787.052133159,-1797.128045172,-1655.208727205 -gdb_109289,C1C=C(NC(=O)N1)CO,2.66971,1.30065,0.91203,4.1455,71.99,-0.214,0.006,0.22,1239.0624,0.138055,-455.195857,-455.187287,-455.186343,-455.229709,31.507,-1671.0144238971,-1680.7452059601,-1690.2281219681,-1555.50068465 -gdb_109290,OCC1=CCOC(=N)C1,3.35844,1.07301,0.84993,3.1305,76.21,-0.2446,0.0124,0.257,1330.3373,0.147702,-439.09587,-439.086938,-439.085994,-439.130401,32.207,-1756.8758528581,-1767.2686569161,-1777.344568929,-1635.4108182551 -gdb_109291,C1C=C(CC(=O)O1)CO,3.54421,1.04271,0.81782,4.7183,71.64,-0.2525,0.0118,0.2643,1336.7088,0.135294,-458.998156,-458.989211,-458.988267,-459.033961,31.355,-1707.8303769271,-1717.3264706241,-1726.8093866321,-1593.902352923 -gdb_109292,C1C=C(NC(=O)O1)CO,2.83331,1.27141,0.91592,5.0835,68.4,-0.229,-0.0078,0.2212,1218.877,0.125385,-475.067414,-475.059138,-475.058194,-475.100879,30.251,-1602.6862239051,-1611.7129408701,-1620.6028608731,-1493.667202808 -gdb_109293,C1CN=C(NC1=O)CO,3.42814,1.12922,0.87539,0.6779,71.57,-0.2646,-0.0257,0.2389,1271.446,0.137362,-455.199184,-455.1909,-455.189956,-455.232417,30.762,-1673.1021463401,-1683.0123959771,-1692.495311985,-1557.199979022 -gdb_109294,C1CN=C(OC1=O)CO,3.412,1.16553,0.8988,2.6282,67.3,-0.2717,-0.0327,0.239,1235.1777,0.124401,-475.070615,-475.062377,-475.061433,-475.103913,29.942,-1604.694880214,-1613.7454425211,-1622.6353625241,-1495.571065114 -gdb_109295,CC1CC(CO)=CCO1,3.35636,1.00614,0.80223,2.3271,81.81,-0.2303,0.0316,0.2619,1448.8898,0.181911,-424.233876,-424.224395,-424.22345,-424.268194,35.246,-1991.7374113421,-2004.4519987001,-2016.3062712191,-1850.3903815831 -gdb_109296,CC1CCC=C(CO)C1,3.04917,1.00139,0.7847,1.3795,88.56,-0.2232,0.0383,0.2615,1511.3373,0.206209,-388.313739,-388.304063,-388.303119,-388.348135,36.664,-2178.1853954581,-2192.5553515581,-2205.596243596,-2023.7723733011 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-gdb_109633,COC1C(C)C1(O)C#C,2.09078,1.34931,1.04013,2.268,80.01,-0.2221,0.033,0.2551,1252.4926,0.155077,-422.95892,-422.948565,-422.947621,-422.994092,37.559,-1819.542666652,-1829.931705656,-1840.6006136741,-1692.1024913511 -gdb_109634,COC1C(C)C1(O)C#N,2.08381,1.35481,1.04292,4.832,74.57,-0.2525,0.0135,0.266,1228.2782,0.144879,-439.06577,-439.055785,-439.054841,-439.100758,35.419,-1737.9878319581,-1747.7198690391,-1757.795781052,-1616.809568968 -gdb_109635,COC1C(N)C1(C)C#N,2.09416,1.3107,1.05304,4.2282,78.04,-0.2351,0.0357,0.2708,1241.1231,0.157294,-419.189575,-419.179104,-419.17816,-419.225065,36.755,-1803.405645208,-1813.721265659,-1824.390173677,-1675.804827603 -gdb_109636,COC1C(N)C1(N)C#N,2.12838,1.33363,1.05627,5.6123,74.44,-0.2344,0.0268,0.2612,1214.1658,0.146659,-435.23225,-435.22217,-435.221225,-435.267129,36.049,-1681.5804204391,-1691.2522166561,-1701.32750116,-1559.973568802 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-gdb_109641,COC1C(O)C1(O)C#C,2.31043,1.33895,1.09188,1.6782,72.23,-0.2256,0.022,0.2476,1171.8132,0.132113,-458.883452,-458.873785,-458.872841,-458.917578,35.667,-1635.8525845911,-1644.89561679,-1654.3785327981,-1520.870972976 -gdb_109642,COC1C(O)C1(O)C#N,2.11909,1.36794,1.04815,4.3432,67.42,-0.2661,-0.002,0.2641,1181.6998,0.121504,-474.984806,-474.975335,-474.974391,-475.019259,33.734,-1550.8489604331,-1559.125804143,-1568.015724146,-1442.449918228 -gdb_109643,NC1(C#N)C(O)C1CO,2.93732,1.0702,0.99525,2.8541,70.15,-0.2675,0.0083,0.2758,1233.6818,0.135894,-455.12323,-455.114024,-455.11308,-455.157168,34.104,-1625.440327754,-1634.772014093,-1644.254930101,-1509.980554281 -gdb_109644,NC1C(CO)C1(N)C#N,2.85449,1.05935,0.9902,3.313,74.51,-0.2458,0.0183,0.264,1260.2803,0.148732,-435.244067,-435.234645,-435.233701,-435.277964,35.215,-1688.995694292,-1699.080391431,-1709.156303444,-1566.772628817 -gdb_109645,NC1C(CO)C1(O)C#N,2.02758,1.38057,1.0443,4.0426,70.84,-0.2418,-0.0007,0.2411,1192.2127,0.135096,-455.11759,-455.107916,-455.106971,-455.15213,35.12,-1621.9011769941,-1630.939189121,-1640.42147762,-1506.819163939 -gdb_109646,OCC1C(O)C1(O)C#C,3.04584,1.06913,0.99646,3.347,72.19,-0.2433,0.01,0.2533,1239.4842,0.133043,-458.891941,-458.882407,-458.881463,-458.926002,35.752,-1641.1795084921,-1650.305999388,-1659.7889153961,-1526.157108792 -gdb_109647,OCC1C(O)C1(O)C#N,2.94881,1.0784,0.99592,4.4859,66.68,-0.2618,0.0007,0.2625,1217.2064,0.122517,-474.99548,-474.986172,-474.985227,-475.029546,33.972,-1557.5469914991,-1565.926119176,-1574.81541167,-1448.905103311 -gdb_109648,CC1(C=O)C(O)C1CO,3.0992,1.00487,0.9554,4.1105,73.78,-0.2482,-0.0202,0.228,1300.1294,0.157076,-460.15155,-460.141803,-460.140859,-460.186135,35.676,-1803.7438725591,-1814.5138095261,-1825.182717544,-1675.679325803 -gdb_109649,CC1C(CO)C1(C)C=O,2.56934,1.00994,0.91309,3.2138,81.18,-0.2451,-0.0131,0.232,1389.1252,0.179422,-424.225203,-424.214424,-424.21348,-424.261533,38.058,-1986.2950257851,-1998.195106461,-2010.050006489,-1846.210544134 -gdb_109650,CC1C(CO)C1(O)C=O,1.99721,1.39493,1.03535,2.7519,74.45,-0.2561,-0.0358,0.2203,1228.9728,0.157157,-460.157622,-460.147938,-460.146994,-460.192135,35.572,-1807.5541072071,-1818.363577241,-1829.0324852591,-1679.444379803 -gdb_109651,CCC1C(C)C1(C)C=O,2.09009,1.11825,1.01646,2.8585,87.92,-0.2438,-0.017,0.2268,1389.6258,0.202536,-388.305565,-388.294455,-388.293511,-388.342076,39.53,-2173.0561368921,-2186.5262450861,-2199.567137124,-2019.9702962701 -gdb_109652,CCC1C(C)C1(O)C=O,1.84981,1.33616,1.05492,2.7076,80.85,-0.2432,-0.0223,0.2208,1300.9367,0.178993,-424.231825,-424.221172,-424.220227,-424.267613,38.202,-1990.4503903831,-2002.4295371931,-2014.2838097121,-1850.0257988541 -gdb_109653,CCC1C(O)C1(C)C=O,2.17236,1.14653,1.02453,2.6385,80.61,-0.2471,-0.0204,0.2268,1332.0289,0.179086,-424.229467,-424.218751,-424.217807,-424.265295,38.173,-1988.9707241611,-2000.910337904,-2012.765237932,-1848.571232992 -gdb_109654,CCC1C(O)C1(O)C=O,2.36695,1.14499,1.02585,2.9386,74.37,-0.2432,-0.0223,0.2209,1281.889,0.156002,-460.155086,-460.145072,-460.144128,-460.19009,36.384,-1805.9627443831,-1816.5651364471,-1827.2340444651,-1678.161123898 -gdb_109655,CCC1N(C)C1(C)C=O,2.62539,1.02096,0.92858,3.4037,84.77,-0.2281,-0.018,0.2101,1411.9513,0.19062,-404.336707,-404.32579,-404.324846,-404.373038,38.734,-2043.993850826,-2056.695888004,-2069.143784037,-1897.172432551 -gdb_109656,CCN1C(C)C1(C)C=O,1.92989,1.30578,0.98979,3.3207,84.57,-0.2282,-0.0181,0.2101,1342.0399,0.19055,-404.339971,-404.329099,-404.328155,-404.376141,38.776,-2046.042040202,-2058.772315285,-2071.220211318,-1899.1195929781 -gdb_109657,CN1C(CO)C1(C)C=O,2.79606,1.01006,0.93476,2.112,77.66,-0.2338,-0.0238,0.21,1348.0261,0.167248,-440.256298,-440.245598,-440.244654,-440.292585,37.414,-1857.2032467961,-1868.26372043,-1879.525624453,-1723.469156225 -gdb_109658,COC1C(C)C1(C)C=O,2.0326,1.2889,1.00683,2.6831,81.6,-0.2397,-0.0134,0.2264,1303.4263,0.179124,-424.220502,-424.209937,-424.208993,-424.255955,37.611,-1983.3451059761,-1995.3794735781,-2007.234373606,-1842.7102989321 -gdb_109659,COC1C(C)C1(O)C=O,2.12889,1.35812,1.04595,1.9671,75.96,-0.2324,-0.0306,0.2017,1230.299,0.155629,-460.146503,-460.13642,-460.135476,-460.181488,35.981,-1800.5768346361,-1811.135928579,-1821.804836597,-1672.76329148 -gdb_109660,COC1C(O)C1(C)C=O,2.03758,1.32173,1.13528,3.4595,74.1,-0.243,-0.0194,0.2236,1207.3712,0.155382,-460.14474,-460.134377,-460.133433,-460.180451,36.286,-1799.4705362691,-1809.853927692,-1820.52283571,-1672.112564647 -gdb_109661,COC1C(O)C1(O)C=O,2.17072,1.36514,1.15859,2.6202,67.05,-0.2404,-0.0261,0.2143,1142.6483,0.132455,-496.069615,-496.0601,-496.059155,-496.103819,34.291,-1615.9956897951,-1625.133475853,-1634.615764352,-1500.80700021 -gdb_109662,OCC1C(O)C1(O)C=O,2.5936,1.1306,1.04745,3.6579,66.62,-0.249,-0.0306,0.2184,1208.6175,0.133001,-496.075738,-496.06617,-496.065226,-496.110154,34.789,-1619.8379274021,-1628.942455483,-1638.4253714911,-1504.782269725 -gdb_109663,CC1(CO)C(O)C1CO,3.06687,0.96979,0.92616,3.7606,75.36,-0.2443,0.0558,0.3001,1368.5839,0.180622,-461.331476,-461.321072,-461.320128,-461.36652,38.414,-1916.3064369791,-1928.441206021,-1940.296106049,-1775.158955082 -gdb_109664,CC1C(CO)C1(C)CO,2.63167,0.95318,0.88126,1.6381,82.44,-0.2547,0.0696,0.3244,1460.6473,0.203289,-425.405154,-425.393943,-425.392998,-425.441284,40.613,-2098.8732779301,-2112.279380206,-2125.319644735,-1945.292332707 -gdb_109665,CC1C(CO)C1(O)CO,2.83347,0.9753,0.88755,2.9514,75.46,-0.2405,0.0572,0.2977,1404.6406,0.179896,-461.335058,-461.324261,-461.323317,-461.370897,39.098,-1918.5541742171,-1930.442332222,-1942.29723225,-1777.905561975 -gdb_109666,CCC1(C)C(C)C1CO,2.2648,1.01231,0.95039,1.7681,89.15,-0.2501,0.0655,0.3156,1469.3505,0.226602,-389.482433,-389.470978,-389.470033,-389.518873,41.966,-2283.6997787901,-2298.7305018671,-2312.956758406,-2117.1984232571 -gdb_109667,CCC1(C)C(C)C1OC,1.91754,1.26555,1.06632,1.0475,90.13,-0.2326,0.0824,0.315,1378.5351,0.225987,-389.477173,-389.465743,-389.464799,-389.513412,41.565,-2280.3990814501,-2295.4454922521,-2309.6723763,-2113.7715966081 -gdb_109668,CCC1(C)C(CO)N1C,2.39872,1.02471,0.97316,1.774,86.01,-0.2193,0.0617,0.2811,1426.8491,0.214785,-405.515397,-405.504181,-405.503237,-405.551368,41.134,-2155.7808141221,-2170.0723315971,-2183.70621964,-1995.3625308351 -gdb_109669,CCC1(C)C(O)C1CO,2.08573,1.22251,1.11707,2.599,81.93,-0.2263,0.0524,0.2787,1299.9242,0.203925,-425.406913,-425.396154,-425.39521,-425.442985,39.807,-2099.977066261,-2113.6668026051,-2126.7076946431,-1946.3597255161 -gdb_109670,CCC1(C)C(O)C1OC,1.96945,1.22216,1.15842,2.3818,82.28,-0.2275,0.0752,0.3027,1308.7043,0.202818,-425.401137,-425.390198,-425.389254,-425.436689,40.029,-2096.3525742771,-2109.9293590011,-2122.970251039,-1942.4089288521 -gdb_109671,CCC1(O)C(C)C1CO,2.38163,1.02174,0.96049,1.2755,82.11,-0.2429,0.0691,0.312,1414.4819,0.202953,-425.408688,-425.397491,-425.396547,-425.444867,40.819,-2101.0908947361,-2114.505782138,-2127.546674176,-1947.540697454 -gdb_109672,CCC1(O)C(C)C1OC,2.00289,1.2409,1.05098,1.2558,82.79,-0.2317,0.0775,0.3092,1346.0549,0.202271,-425.40336,-425.392211,-425.391267,-425.439419,40.435,-2097.7475267841,-2111.192534618,-2124.2334266561,-1944.122028422 -gdb_109673,CCC1(O)C(O)C1CO,2.55586,1.07987,1.00458,1.1718,74.94,-0.2376,0.0557,0.2933,1322.5732,0.180552,-461.336259,-461.325971,-461.325027,-461.371408,38.442,-1919.3078125261,-1931.5153726121,-1943.37027264,-1778.226219074 -gdb_109674,CCC1(O)C(O)C1OC,2.02328,1.22752,1.14522,1.1958,75.1,-0.2266,0.0704,0.297,1270.795,0.178879,-461.326229,-461.315443,-461.314499,-461.361915,39.002,-1913.0138972561,-1924.90895786,-1936.763857888,-1772.269276137 -gdb_109675,CCC1C(C)C1(C)CC,2.52929,0.94553,0.87599,0.0584,96.79,-0.2492,0.0781,0.3274,1586.279,0.249854,-353.561924,-353.550192,-353.549248,-353.598706,43.25,-2469.914329558,-2486.5489656391,-2501.961841697,-2290.512644003 -gdb_109676,CCC1C(C)C1(C)CO,2.59,0.95317,0.88149,1.219,89.92,-0.2522,0.0758,0.328,1521.4318,0.226456,-389.483937,-389.472426,-389.471482,-389.520397,41.969,-2284.6435523261,-2299.6391348991,-2313.866018947,-2118.1547469731 -gdb_109677,CCC1C(C)C1(C)OC,2.53098,0.99544,0.91966,1.1001,89.95,-0.2358,0.0766,0.3124,1499.1125,0.225752,-389.478096,-389.466603,-389.465659,-389.514504,41.772,-2280.9782722571,-2295.9851499921,-2310.21203404,-2114.4568364361 -gdb_109678,CCC1C(C)C1(O)CC,2.10904,1.15128,0.92077,1.3138,89.66,-0.2419,0.063,0.3048,1473.2093,0.226401,-389.491383,-389.479988,-389.479044,-389.527817,41.952,-2289.31598434,-2304.3843579571,-2318.611242005,-2122.8108637531 -gdb_109679,CCC1C(C)C1(O)CO,2.75029,0.9656,0.87883,0.5625,82.38,-0.2452,0.0566,0.3017,1475.8749,0.202802,-425.412939,-425.40156,-425.400615,-425.449824,40.658,-2103.7584354951,-2117.0591162591,-2130.0993807881,-1950.651259567 -gdb_109680,CCC1C(O)C1(C)CC,2.65928,0.95029,0.88978,1.2252,89.78,-0.2408,0.0632,0.304,1532.7248,0.226367,-389.486465,-389.475039,-389.474095,-389.522905,41.941,-2286.2298950781,-2301.278815916,-2315.505699964,-2119.728539545 -gdb_109681,CCC1C(O)C1(C)CO,2.76069,0.95634,0.89866,1.8921,82.79,-0.2409,0.0712,0.3121,1464.217,0.203001,-425.409348,-425.398162,-425.397218,-425.445612,40.602,-2101.5050506761,-2114.9268406771,-2127.9677327151,-1948.008191659 -gdb_109682,CCC1C(O)C1(C)OC,2.6473,1.00107,0.93378,1.0235,82.99,-0.2376,0.0598,0.2974,1446.976,0.202131,-425.402122,-425.390903,-425.389959,-425.43832,40.505,-2096.9706706421,-2110.371752846,-2123.412644884,-1943.432396031 -gdb_109683,CCC1C(O)C1(O)CC,2.91323,0.97491,0.90105,2.182,82.46,-0.23,0.0468,0.2768,1468.0606,0.202826,-425.41611,-425.405154,-425.40421,-425.451946,40.456,-2105.7482665341,-2119.314383605,-2132.355275643,-1951.982833665 -gdb_109684,CCC1C(O)C1(O)CO,3.00325,0.97931,0.90476,3.4473,75.69,-0.2275,0.0519,0.2795,1406.4247,0.180264,-461.338198,-461.32779,-461.326845,-461.373598,38.434,-1920.5245524771,-1932.656811483,-1944.511084002,-1779.600463784 -gdb_109685,CCC1N(C)C1(C)CO,2.74629,0.97605,0.92913,2.2448,86.04,-0.2206,0.0736,0.2943,1455.8068,0.215034,-405.520951,-405.509783,-405.508839,-405.557073,40.778,-2159.2659991081,-2173.5876370151,-2187.221525058,-1998.94246968 -gdb_109686,CCN1C(C)C1(C)CO,1.73214,1.47912,1.02923,2.1947,86.18,-0.2203,0.0765,0.2968,1335.3888,0.214848,-405.524827,-405.513674,-405.51273,-405.560937,40.869,-2161.6982239921,-2176.029274534,-2189.663162577,-2001.3671644561 -gdb_109687,CN1C(CO)C1(C)CO,2.83199,0.98198,0.93505,2.9504,79.2,-0.2229,0.0637,0.2865,1390.2895,0.19152,-441.440381,-441.429377,-441.428433,-441.476692,39.492,-1972.374366129,-1985.021182515,-1997.469078548,-1825.284374002 -gdb_109688,COC1(C)C(C)C1CO,1.79277,1.37295,1.20049,2.9718,82.19,-0.2428,0.0712,0.314,1267.7306,0.203391,-425.402445,-425.391608,-425.390664,-425.437859,39.779,-2097.1733560491,-2110.8141466911,-2123.855038729,-1943.1431143821 -gdb_109689,COC1(C)C(O)C1CO,2.38979,1.22034,1.1083,2.2433,75.33,-0.2311,0.0569,0.288,1246.521,0.180326,-461.326199,-461.315971,-461.315026,-461.360857,37.966,-1912.9950719861,-1925.2402826121,-1937.094555131,-1771.6053716151 -gdb_109690,COC1C(C)C1(C)CO,2.26985,1.11622,0.94785,1.4362,82.95,-0.2344,0.0708,0.3052,1402.1243,0.202528,-425.399097,-425.387823,-425.386878,-425.435374,40.311,-2095.0724559171,-2108.4390251261,-2121.479289655,-1941.5837545171 -gdb_109691,COC1C(C)C1(C)OC,2.28572,1.17075,0.98817,1.041,83.35,-0.2308,0.0794,0.3102,1374.0524,0.201922,-425.392609,-425.38143,-425.380486,-425.428511,40.06,-2091.0011775251,-2104.4273600891,-2117.468252127,-1937.27716025 -gdb_109692,COC1C(C)C1(O)CO,2.42359,1.14628,0.96531,2.8988,75.6,-0.2385,0.0636,0.3021,1339.0821,0.179686,-461.329101,-461.318487,-461.317542,-461.364641,38.323,-1914.8161031041,-1926.8190952561,-1938.6733677751,-1773.9798656711 -gdb_109693,COC1C(O)C1(C)CO,2.38074,1.12826,0.96671,3.2334,75.13,-0.234,0.0624,0.2964,1333.0626,0.179249,-461.321857,-461.310961,-461.310016,-461.357839,38.808,-1910.2704279081,-1922.0964625221,-1933.9507350411,-1769.7115494531 -gdb_109694,COC1C(O)C1(C)OC,2.36721,1.19433,1.01132,1.4691,75.6,-0.2232,0.0692,0.2924,1308.2992,0.178375,-461.315355,-461.304435,-461.303491,-461.35116,38.725,-1906.1903643901,-1918.0013387881,-1929.8562388161,-1765.520416842 -gdb_109695,COC1C(O)C1(O)CO,2.49166,1.19401,1.01531,2.453,67.84,-0.2346,0.0524,0.2871,1248.8097,0.156733,-497.251842,-497.241898,-497.240954,-497.286581,36.341,-1730.0021524241,-1740.647842609,-1751.316750627,-1601.778218382 -gdb_109696,OCC1C(O)C1(O)CO,3.29873,1.00504,0.94263,3.1781,67.71,-0.2456,0.0454,0.2909,1301.5847,0.158276,-497.264865,-497.25543,-497.254486,-497.298909,35.748,-1738.1742021311,-1749.139294397,-1759.808202415,-1609.514149334 -gdb_109697,CC1C(CO)C11CCC1,2.77831,1.04603,0.93739,1.8337,86.24,-0.2501,0.0665,0.3165,1390.2261,0.205017,-388.263045,-388.253034,-388.25209,-388.298223,37.198,-2146.374454212,-2160.5341947971,-2173.575086835,-1992.4521440931 -gdb_109698,CC1C(CO)C11CCO1,2.86349,1.07756,0.96222,0.846,79.22,-0.2216,0.0673,0.2889,1326.8573,0.180997,-424.184628,-424.174772,-424.173827,-424.219848,35.676,-1960.83384811,-1973.3131195931,-1985.1673921121,-1820.052831469 -gdb_109699,CC1C(CO)C11COC1,1.9219,1.43824,1.03259,2.8689,78.83,-0.2372,0.0641,0.3014,1260.2696,0.181398,-424.179731,-424.169992,-424.169047,-424.214626,35.336,-1957.7609365371,-1970.313626573,-1982.167899092,-1816.775979471 -gdb_109700,CCC1C(C)C11CCC1,2.71495,1.04592,0.93533,0.0539,93.79,-0.2475,0.0809,0.3283,1452.1763,0.228228,-352.341675,-352.331382,-352.330437,-352.377115,38.541,-2332.0487197311,-2347.8092357751,-2362.035492314,-2165.1758788701 -gdb_109701,CCC1C(C)C11CCO1,2.69179,1.08349,0.94927,1.6323,86.45,-0.2166,0.0725,0.2891,1397.113,0.204344,-388.26395,-388.253864,-388.25292,-388.29928,36.969,-2146.9423498571,-2161.0550272671,-2174.095919305,-1993.1154211061 -gdb_109702,CCC1C(C)C11COC1,2.69264,1.05721,0.93091,2.0173,86.17,-0.2375,0.0696,0.3071,1407.647,0.204589,-388.259294,-388.249276,-388.248332,-388.294501,36.675,-2144.0206679531,-2158.1760159751,-2171.216908013,-1990.1165555951 -gdb_109703,CCC1C(O)C11CCC1,2.9444,1.04542,0.95652,1.3852,86.82,-0.2404,0.0663,0.3067,1393.7716,0.204854,-388.265654,-388.255724,-388.254779,-388.300674,37.159,-2148.011625193,-2162.222194007,-2175.262458536,-1993.9901686521 -gdb_109704,CCC1C(O)C11CCO1,2.9056,1.0806,0.96862,1.7077,79.36,-0.2152,0.0593,0.2745,1340.6204,0.180895,-424.186176,-424.176435,-424.175491,-424.221165,35.631,-1961.8052320421,-1974.3566670601,-1986.2115670881,-1820.879260822 -gdb_109705,CCC1C(O)C11COC1,2.94028,1.05012,0.94927,1.1189,79.25,-0.2401,0.0594,0.2995,1351.8209,0.181124,-424.182502,-424.172834,-424.17189,-424.217364,35.313,-1959.4997639761,-1972.0970071511,-1983.9519071791,-1818.494099113 -gdb_109706,CCC1N(C)C11COC1,2.92309,1.06418,0.95627,2.1194,83,-0.2266,0.0698,0.2963,1363.6587,0.192695,-404.294089,-404.284274,-404.283329,-404.328915,35.888,-2017.250672264,-2030.64422436,-2043.091492884,-1869.484852944 -gdb_109707,CCN1C(C)C11COC1,1.97913,1.43759,1.03951,2.053,83.03,-0.2266,0.0698,0.2964,1282.3128,0.192531,-404.297399,-404.287573,-404.286629,-404.332295,35.979,-2019.327727054,-2032.7143765511,-2045.162272584,-1871.605833364 -gdb_109708,CN1C(CO)C11CCC1,2.89935,1.08602,0.97906,1.3564,83.38,-0.2193,0.0658,0.2851,1332.5488,0.193021,-404.298097,-404.288226,-404.287282,-404.333035,36.423,-2019.765728336,-2033.124139928,-2045.572035961,-1872.070190024 -gdb_109709,CN1C(CO)C11COC1,3.07621,1.0616,0.96788,1.4367,75.86,-0.2323,0.0608,0.2931,1295.9451,0.16932,-440.214127,-440.20455,-440.203606,-440.248812,34.571,-1830.7405647571,-1842.505730998,-1853.767635021,-1696.001204768 -gdb_109710,COC1C(C)C11CCC1,1.99739,1.45021,1.06759,0.9959,86.9,-0.2295,0.0767,0.3062,1283.2164,0.204301,-388.255795,-388.245761,-388.244817,-388.290868,36.847,-2141.825013962,-2155.9703218401,-2169.011213878,-1987.836815398 -gdb_109711,COC1C(C)C11CCO1,2.0996,1.42128,1.06525,1.3893,79.58,-0.2109,0.0673,0.2782,1249.6494,0.180428,-424.17635,-424.166537,-424.165593,-424.211333,35.287,-1955.6393286081,-1968.145582978,-1980.000483006,-1814.7095923341 -gdb_109712,COC1C(C)C11COC1,2.75444,1.13775,0.99811,2.8757,79.7,-0.2386,0.0709,0.3095,1305.5413,0.180796,-424.172938,-424.163247,-424.162302,-424.207689,34.932,-1953.4982679001,-1966.081078368,-1977.935350887,-1812.422949538 -gdb_109713,COC1C(O)C11CCC1,2.28786,1.32521,1.07108,2.3647,79.45,-0.2287,0.0677,0.2965,1246.3918,0.18109,-424.177914,-424.168309,-424.167365,-424.212609,35.334,-1956.620752684,-1969.2575289261,-1981.112428954,-1815.510293818 -gdb_109714,COC1C(O)C11CCO1,2.25512,1.39012,1.08507,2.5503,71.97,-0.2109,0.0507,0.2616,1195.0645,0.156941,-460.096783,-460.087292,-460.086348,-460.131498,33.962,-1769.3770871561,-1780.307666427,-1790.976574445,-1641.39411657 -gdb_109715,COC1C(O)C11COC1,2.24796,1.36289,1.06779,2.8481,72.05,-0.2356,0.0579,0.2935,1201.5117,0.157272,-460.093611,-460.084219,-460.083275,-460.12818,33.585,-1767.3866286081,-1778.37933127,-1789.048239288,-1639.312041708 -gdb_109716,OCC1C(O)C11CCC1,3.24723,1.06479,1.00111,2.2124,79.62,-0.2431,0.0582,0.3013,1295.1019,0.182342,-424.188775,-424.179581,-424.178637,-424.222701,35.078,-1963.4361279331,-1976.330810374,-1988.185710402,-1821.843114646 -gdb_109717,OCC1C(O)C11CCO1,3.2826,1.08948,1.01139,3.0044,72.22,-0.2195,0.0554,0.275,1244.8536,0.158289,-460.109081,-460.100066,-460.099121,-460.142986,33.587,-1777.0941928381,-1788.3234663931,-1798.9917469021,-1648.602939962 -gdb_109718,OCC1C(O)C11COC1,3.29128,1.06036,0.99027,3.2616,72,-0.2403,0.0512,0.2915,1256.6484,0.158555,-460.104826,-460.095858,-460.094914,-460.138673,33.276,-1774.4241420431,-1785.682908521,-1796.351816539,-1645.896493645 -gdb_109719,CC#CC1C(C)C1CO,1.88058,1.18796,0.88056,1.845,88.4,-0.2336,0.047,0.2806,1446.7768,0.180477,-387.055372,-387.044565,-387.043621,-387.092502,38.027,-2016.400397569,-2028.2835355021,-2040.13843553,-1877.0739467901 -gdb_109720,CC#CC1C(CO)N1C,1.93711,1.18536,0.88077,2.248,85.04,-0.2198,0.0334,0.2533,1422.8469,0.16843,-403.084599,-403.073863,-403.072919,-403.121909,37.263,-1886.1364317681,-1897.1749425871,-1908.43684661,-1753.3003065761 -gdb_109721,CC#CC1C(O)C1CO,2.54853,0.95444,0.88471,3.0646,81.27,-0.24,0.0374,0.2774,1440.3458,0.157162,-422.979992,-422.96971,-422.968766,-423.01637,36.323,-1832.7655363001,-1843.2003834611,-1853.8692914791,-1706.0821368531 -gdb_109722,CCC1C(C#CC)N1C,1.90527,1.12723,0.84726,1.6954,92.49,-0.2123,0.0429,0.2552,1516.8975,0.191437,-367.164405,-367.153274,-367.152329,-367.202166,38.788,-2072.548647871,-2085.1170256321,-2097.564294156,-1926.880591138 -gdb_109723,CCC1C(C)C1C#CC,1.80992,1.14098,0.84403,0.2396,95.77,-0.223,0.0564,0.2794,1543.2256,0.203375,-351.133174,-351.12187,-351.120926,-351.172561,39.633,-2201.555085636,-2214.9040845931,-2227.944976631,-2050.52998457 -gdb_109724,CCC1C(O)C1C#CC,2.47264,0.92745,0.83962,1.5746,89,-0.2345,0.0449,0.2794,1543.624,0.179756,-387.057544,-387.046611,-387.045666,-387.094848,38.313,-2017.7633471171,-2029.567418916,-2041.421691435,-1878.5460829041 -gdb_109725,CCN1C(C)C1C#CC,1.91695,1.14777,0.86447,1.6286,92.8,-0.2126,0.0432,0.2558,1496.747,0.191412,-367.167585,-367.156514,-367.15557,-367.205151,38.822,-2074.544126491,-2087.1501547921,-2099.598050825,-1928.753705503 -gdb_109726,COC1C(C)C1C#CC,2.02488,1.14673,0.89288,0.8266,89.39,-0.2161,0.0549,0.2711,1449.3529,0.179475,-387.046355,-387.035392,-387.034448,-387.083908,37.917,-2010.7421489161,-2022.5273954451,-2034.382295473,-1871.681134444 -gdb_109727,COC1C(O)C1C#CC,2.51544,0.99954,0.90585,0.5663,82.27,-0.2248,0.0447,0.2696,1429.674,0.155756,-422.966812,-422.956188,-422.955244,-423.003553,36.619,-1824.4949676801,-1834.7152067631,-1845.384114781,-1698.0393540001 -gdb_109728,CC(=O)C1C(O)C1CO,2.77582,1.10415,1.05796,4.1286,73.08,-0.2526,-0.035,0.2176,1252.1518,0.1576,-460.163876,-460.154373,-460.153429,-460.198607,34.895,-1811.4785484931,-1822.4015976561,-1833.0705056741,-1683.505618051 -gdb_109729,CC1C(C[NH3+])C1C([O-])=O,1.94376,1.58375,1.05957,6.2924,75.42,-0.2397,0.029,0.2687,1200.3204,0.171593,-440.307734,-440.298426,-440.297481,-440.342051,34.614,-1889.4797997201,-1901.4137658821,-1912.675042396,-1754.5095164191 -gdb_109730,CC1C(CO)C1C(C)=O,2.57489,1.05951,0.97233,1.7027,80.61,-0.2394,-0.0134,0.226,1358.179,0.179959,-424.232914,-424.222316,-424.221372,-424.269083,37.724,-1991.1337476841,-2003.147407489,-2015.002307517,-1850.9482370841 -gdb_109731,CC1C(CO)C1C(N)=O,1.9365,1.53953,1.02991,4.1046,75.65,-0.2316,0.0342,0.2658,1218.7322,0.170604,-440.303153,-440.293365,-440.292421,-440.337906,36.381,-1886.6051809911,-1898.237942833,-1909.499846856,-1751.908491614 -gdb_109732,CC1C(CO)N1C(C)=O,1.97973,1.57493,1.03,4.711,76.96,-0.2476,0.0013,0.2489,1223.3824,0.16929,-440.293196,-440.2833,-440.282355,-440.328209,35.75,-1880.3570738781,-1891.922064748,-1903.183341262,-1745.8235368411 -gdb_109733,CC1C(CO)N1C(N)=O,2.04049,1.60391,1.06426,5.0056,72.84,-0.2454,0.0295,0.2748,1172.5193,0.159292,-456.359468,-456.350075,-456.349131,-456.393436,35.082,-1773.3391789821,-1784.330626626,-1794.9995346441,-1644.5272690071 -gdb_109734,CCC1C(C)C1C(C)=O,2.46612,1.06584,0.96889,2.4353,87.89,-0.2366,-0.0092,0.2274,1417.6257,0.203449,-388.312986,-388.302253,-388.301309,-388.349007,38.953,-2177.7128811811,-2191.4195602681,-2204.460452306,-2024.319561149 -gdb_109735,CCC1C(C)C1C(N)=O,1.81265,1.41908,1.05068,3.1567,83.87,-0.2412,0.0289,0.2701,1304.972,0.193142,-404.384104,-404.373466,-404.372522,-404.419988,38.656,-2073.7358948991,-2086.6130070881,-2099.060903121,-1926.6339801011 -gdb_109736,CCC1C(C)N1C(C)=O,2.0102,1.44691,0.98573,3.4572,84.29,-0.2369,0.018,0.2549,1314.0715,0.191803,-404.366077,-404.355473,-404.354529,-404.401855,38.044,-2062.4237901561,-2075.3222376511,-2087.770133684,-1915.2553594041 -gdb_109737,CCC1C(C)N1C(N)=O,2.07948,1.47111,1.0198,3.2315,80.16,-0.2377,0.0438,0.2815,1260.7911,0.18186,-420.431777,-420.421695,-420.420751,-420.46659,37.303,-1955.0469601121,-1967.3837870521,-1979.23868708,-1813.6503571421 -gdb_109738,CCC1C([NH3+])C1C([O-])=O,1.77186,1.5687,1.10513,6.3124,75.49,-0.2459,0.0262,0.2721,1212.5836,0.171712,-440.312396,-440.303105,-440.302161,-440.346715,34.686,-1892.4052466781,-1904.3498804931,-1915.611784516,-1757.4362183951 -gdb_109739,CCC1C(N1C)C(C)=O,2.73742,0.91314,0.83752,3.1999,85.2,-0.2278,-0.0105,0.2172,1530.4523,0.190977,-404.346243,-404.335423,-404.334479,-404.383017,38.362,-2049.9777766501,-2062.7406822011,-2075.188578234,-1903.434344862 -gdb_109740,CCC1C(N1C)C(N)=O,2.82483,0.93783,0.83545,3.5769,80.97,-0.2292,0.0292,0.2584,1489.7672,0.181435,-420.420704,-420.410434,-420.409489,-420.456105,37.486,-1948.0985529551,-1960.3174082031,-1972.1716807221,-1807.070925277 -gdb_109741,CCC1C(O)C1C(C)=O,2.6276,1.08992,1.01252,3.2566,80.9,-0.2396,-0.0241,0.2155,1339.914,0.180411,-424.242222,-424.232204,-424.23126,-424.277437,36.781,-1996.9746014561,-2009.3522164811,-2021.2071165091,-1856.19044727 -gdb_109742,CCC1C(O)C1C(N)=O,2.61725,1.11362,1.03386,4.5176,77,-0.2337,0.0146,0.2483,1291.2633,0.170142,-440.313905,-440.304027,-440.303083,-440.348874,36.401,-1893.3521577591,-1904.9284437911,-1916.1903478141,-1758.7910103261 -gdb_109743,CCN1C(C)C1C(C)=O,2.5847,1.09247,0.99833,1.6517,85.5,-0.2219,-0.0203,0.2015,1369.2174,0.191273,-404.345864,-404.335277,-404.334333,-404.381587,38.261,-2049.739950739,-2062.6490658871,-2075.09696192,-1902.5370069921 -gdb_109744,CCN1C(C)C1C(N)=O,2.56761,1.11611,1.01866,2.6177,81.56,-0.2185,0.0169,0.2354,1321.5003,0.180955,-420.416994,-420.406481,-420.405537,-420.452607,37.978,-1945.770494565,-1957.8368651261,-1969.691765154,-1804.8758987951 -gdb_109745,CN1C(C[NH3+])C1C([O-])=O,2.21691,1.37258,1.17831,7.019,73.21,-0.2306,0.0185,0.2491,1153.7791,0.159661,-456.332321,-456.323136,-456.322192,-456.366356,33.804,-1756.304192159,-1767.4261616751,-1778.095069693,-1627.534325287 -gdb_109746,CN1C(CO)C1C(C)=O,2.62981,1.082,0.99322,2.0117,77.64,-0.2301,-0.0289,0.2012,1318.9614,0.168106,-440.262148,-440.251794,-440.25085,-440.297825,36.878,-1860.8741744461,-1872.151766194,-1883.413670217,-1726.757303385 -gdb_109747,CN1C(CO)C1C(N)=O,2.66602,1.09643,1.00676,3.3549,73.74,-0.2265,0.0097,0.2362,1274.3918,0.157789,-456.333871,-456.323565,-456.322621,-456.36951,36.597,-1757.276831109,-1767.695363036,-1778.3642710541,-1629.513488673 -gdb_109748,C[NH2+]C1C(C)C1C([O-])=O,1.98135,1.44468,1.09105,6.2773,76.24,-0.2457,0.0262,0.272,1219.8362,0.171064,-440.306163,-440.29675,-440.295806,-440.340464,34.62,-1888.4939830811,-1900.3620607981,-1911.6239648211,-1753.5136596361 -gdb_109749,C[NH2+]C1C(N)C1C([O-])=O,2.06806,1.41609,1.09991,5.2992,72.92,-0.2366,0.0241,0.2608,1193.0143,0.160336,-456.350143,-456.340953,-456.340009,-456.384233,33.982,-1767.4876575571,-1778.6064895281,-1789.2753975461,-1638.75230368 -gdb_109750,C[NH2+]C1C(O)C1C([O-])=O,2.0999,1.43006,1.11331,5.3004,69.21,-0.2488,0.0207,0.2694,1166.7656,0.147069,-476.229083,-476.219872,-476.218928,-476.263403,33.478,-1703.7923565121,-1714.0094580501,-1724.0853700631,-1581.938893838 -gdb_109751,COC1C(C)C1C(C)=O,2.15621,1.33457,1.06372,3.1524,80.06,-0.2346,-0.0067,0.2279,1269.2333,0.179197,-424.22153,-424.210996,-424.210052,-424.257861,37.281,-1983.990185228,-1996.0440056091,-2007.898905637,-1843.906331086 -gdb_109752,COC1C(C)C1C(N)=O,1.97725,1.41796,1.08941,3.7305,76.8,-0.2337,0.0324,0.2661,1226.4312,0.169794,-440.295761,-440.285735,-440.284791,-440.330865,36.405,-1881.9666344631,-1893.450049163,-1904.711953186,-1747.4902007451 -gdb_109753,COC1C([NH3+])C1C([O-])=O,1.95653,1.58419,1.19599,5.7471,69.07,-0.2457,0.0256,0.2713,1120.5307,0.147345,-476.225631,-476.216484,-476.21554,-476.259867,33.232,-1701.6261954441,-1711.883457558,-1721.959369571,-1579.720022014 -gdb_109754,COC1C(O)C1C(C)=O,2.63069,1.19731,1.11313,3.0569,74.03,-0.2311,-0.0226,0.2085,1226.2215,0.156178,-460.151632,-460.141862,-460.140918,-460.186553,35.125,-1803.7953282971,-1814.550832557,-1825.219740575,-1675.941624565 -gdb_109755,COC1C(O)C1C(N)=O,1.90991,1.65823,1.15967,2.058,68.47,-0.2392,0.0255,0.2647,1123.9968,0.14657,-476.220441,-476.210978,-476.210034,-476.255173,34.567,-1698.3694237341,-1708.428393004,-1718.504305017,-1576.7744947681 -gdb_109756,NC(=O)C1C(O)C1CO,2.77235,1.12928,1.08377,5.5128,69.22,-0.2483,0.0045,0.2528,1202.1157,0.147596,-476.236062,-476.226837,-476.225893,-476.270262,34.328,-1708.1717418231,-1718.380058235,-1728.455970248,-1586.242978069 -gdb_109757,[NH3+]C1C(CO)C1C([O-])=O,1.75299,1.67022,1.13211,6.4316,68.13,-0.2547,0.016,0.2707,1143.0187,0.148507,-476.233154,-476.224199,-476.223255,-476.267275,33.19,-1706.3469456511,-1716.7246894931,-1726.8006015061,-1584.368608686 -gdb_109758,[NH3+]CC1C(O)C1C([O-])=O,2.66621,1.18832,1.14534,6.4896,68.3,-0.2505,0.0169,0.2673,1162.5229,0.14924,-476.236249,-476.227809,-476.226865,-476.26949,32.114,-1708.2890860061,-1718.989996983,-1729.065908996,-1585.7585411211 -gdb_109759,CC(C)C1C(C)C1CO,2.27909,1.06088,0.84408,1.763,88.94,-0.2549,0.0645,0.3194,1510.3951,0.227038,-389.481316,-389.470049,-389.469104,-389.517625,41.448,-2282.9988512371,-2298.1475460061,-2312.373802545,-2116.4152920251 -gdb_109760,CC(C)C1C(CO)N1C,1.85281,1.37603,0.91798,2.2279,86.14,-0.2136,0.063,0.2767,1395.3473,0.215088,-405.511858,-405.500787,-405.499843,-405.54773,40.589,-2153.5600597711,-2167.9425660511,-2181.576454094,-1993.0796530931 -gdb_109761,CC(C)C1C(O)C1CO,2.49695,1.09412,0.91753,2.434,81.98,-0.2476,0.0579,0.3055,1402.2565,0.204488,-425.408702,-425.398275,-425.397331,-425.444009,39.159,-2101.0996798621,-2114.9977491941,-2128.0386412321,-1947.0022947321 -gdb_109762,CC(C)N1C(C)C1CO,1.85812,1.40739,0.93293,2.6351,86.74,-0.2136,0.0667,0.2803,1380.7855,0.214959,-405.517959,-405.506978,-405.506034,-405.553499,40.686,-2157.3884921801,-2171.8274742701,-2185.461362313,-1996.699752514 -gdb_109763,CC(O)C1C(C)C1CO,1.72507,1.50357,0.94272,3.2224,82.04,-0.2423,0.0619,0.3042,1349.8023,0.204652,-425.413216,-425.402785,-425.401841,-425.448194,39.259,-2103.932255488,-2117.827814784,-2130.868706822,-1949.628419897 -gdb_109764,CC(O)C1C(CO)N1C,2.4571,1.06706,0.86696,1.2121,78.88,-0.2253,0.0639,0.2892,1419.1038,0.191395,-441.437984,-441.427033,-441.426089,-441.474224,39.487,-1970.870227056,-1983.5503014191,-1995.998197452,-1823.73568179 -gdb_109765,CC(O)C1C(O)C1CO,2.52753,1.1242,0.94285,3.1637,74.91,-0.2477,0.0561,0.3038,1335.2357,0.181085,-461.33451,-461.32435,-461.323406,-461.369618,37.892,-1918.2102992851,-1930.498180523,-1942.353080551,-1777.102977964 -gdb_109766,CCC1C(C(C)O)N1C,2.37628,1.08954,0.87039,0.4012,86.12,-0.2151,0.0706,0.2857,1473.9176,0.214624,-405.516591,-405.505339,-405.504395,-405.55321,40.854,-2156.5300598681,-2170.7989870191,-2184.432875062,-1996.518402413 -gdb_109767,CCC1C(C)C1C(C)C,2.2453,1.05826,0.84148,0.0998,96.48,-0.2565,0.0753,0.3317,1573.1059,0.250193,-353.559995,-353.548423,-353.547479,-353.59661,42.813,-2468.7038646971,-2485.4389022181,-2500.851778276,-2289.1973851391 -gdb_109768,CCC1C(C)C1C(C)O,2.28776,1.05487,0.8465,1.4173,89.41,-0.2518,0.0739,0.3257,1523.0182,0.226668,-389.485604,-389.474217,-389.473273,-389.522305,41.643,-2285.6896098291,-2300.7630035181,-2314.989887566,-2119.3520341451 -gdb_109769,CCC1C(O)C1C(C)C,2.36735,1.06489,0.86017,1.3615,89.55,-0.244,0.0591,0.3032,1514.7558,0.226699,-389.484984,-389.473748,-389.472804,-389.521411,41.431,-2285.300554249,-2300.4687017971,-2314.695585845,-2118.791041099 -gdb_109770,CCC1C(O)C1C(C)O,2.48877,1.04825,0.87815,2.5723,82.44,-0.2456,0.0615,0.3071,1460.3486,0.204184,-425.413929,-425.403404,-425.40246,-425.449724,39.308,-2104.3796694051,-2118.2162428551,-2131.2571348931,-1950.588508667 -gdb_109771,CCN1C(C)C1C(C)O,1.88365,1.32652,0.90569,0.3707,86.43,-0.2146,0.0687,0.2833,1418.3823,0.214555,-405.518815,-405.507555,-405.506611,-405.555396,40.953,-2157.9256398841,-2172.1895469631,-2185.823435006,-1997.890137087 -gdb_109772,COC1C(C)C1C(C)C,2.25679,1.16258,0.91125,1.1341,89.94,-0.2341,0.0754,0.3095,1454.4515,0.226249,-389.475765,-389.464468,-389.463524,-389.512156,41.089,-2279.5155487781,-2294.6454182771,-2308.872302325,-2112.9834453041 -gdb_109773,COC1C(C)C1C(C)O,2.30327,1.1596,0.92313,1.9806,82.8,-0.2373,0.0729,0.3102,1400.587,0.202847,-425.401103,-425.390048,-425.389104,-425.437459,39.848,-2096.331238971,-2109.8352326511,-2122.876124689,-1942.8921107821 -gdb_109774,COC1C(O)C1C(C)C,1.9478,1.36467,0.96343,2.3953,82.47,-0.2332,0.0651,0.2983,1353.6797,0.203028,-425.39814,-425.387302,-425.386358,-425.434007,39.563,-2094.4719298041,-2108.112092937,-2121.152984975,-1940.725949714 -gdb_109775,COC1C(O)C1C(C)O,2.44885,1.15199,0.92372,3.2679,75.66,-0.2306,0.0608,0.2914,1354.4863,0.179487,-461.321576,-461.311004,-461.31006,-461.357428,38.288,-1910.0940978791,-1922.1234454091,-1933.9783454371,-1769.4536432541 -gdb_109776,CC1C(CO)C1C1CC1,1.86399,1.32404,0.90311,1.3875,86.87,-0.2381,0.0762,0.3143,1402.8511,0.204811,-388.254821,-388.244566,-388.243622,-388.290836,37.724,-2141.213820196,-2155.2204485851,-2168.261340623,-1987.8167351101 -gdb_109777,CC1C(CO)C1C1CO1,1.90906,1.522,1.02431,3.4783,78.98,-0.2447,0.064,0.3087,1251.159,0.182053,-424.183353,-424.173933,-424.172989,-424.218111,35.112,-1960.0337741351,-1972.786639542,-1984.64153957,-1818.9628483361 -gdb_109778,CC1C(CO)C1N1CC1,2.6342,1.07234,0.89722,2.3718,83.59,-0.2333,0.0712,0.3045,1395.926,0.193241,-404.293287,-404.28334,-404.282396,-404.328541,36.581,-2016.7474100461,-2030.058130954,-2042.506026987,-1869.250164578 -gdb_109779,CC1C(CO)N1C1CC1,1.90146,1.42485,0.94956,2.5756,83.97,-0.2171,0.0707,0.2878,1333.382,0.192601,-404.29078,-404.2807,-404.279756,-404.32654,37.013,-2015.174244983,-2028.4015071941,-2040.849403227,-1867.9945190691 -gdb_109780,CCC1C(C)C1C1CC1,2.57445,0.9895,0.83235,0.085,94.02,-0.2387,0.0831,0.3218,1551.8733,0.228255,-352.335477,-352.325006,-352.324062,-352.371581,39.014,-2328.1594189491,-2343.8082383911,-2358.035122439,-2161.703244064 -gdb_109781,CCC1C(C)C1C1CO1,2.54354,1.12254,1.03641,1.552,85.9,-0.2558,0.0783,0.3341,1338.6838,0.204705,-388.257749,-388.247727,-388.246782,-388.292867,37.053,-2143.0511665481,-2157.2040045341,-2170.244269063,-1989.0912058891 -gdb_109782,CCC1C(C)C1N1CC1,1.89791,1.38912,0.94527,0.9791,90.91,-0.23,0.0832,0.3132,1387.5114,0.216419,-368.372185,-368.361937,-368.360993,-368.407712,37.942,-2202.5898479771,-2217.4894216731,-2231.123309716,-2042.1489743661 -gdb_109783,CCC1C(C)N1C1CC1,1.8913,1.39734,0.93978,1.2841,90.82,-0.2146,0.0813,0.2959,1389.4772,0.216218,-368.372127,-368.361913,-368.360969,-368.407436,38.271,-2202.553452455,-2217.4743614571,-2231.1082495,-2041.9757818821 -gdb_109784,CCC1C(C2CC2)N1C,2.00492,1.26449,0.90224,1.3916,90.47,-0.2084,0.0795,0.2879,1431.4397,0.216503,-368.368502,-368.358215,-368.357271,-368.404299,38.103,-2200.27873233,-2215.1538331751,-2228.787721218,-2040.0072861491 -gdb_109785,CCC1C(C2CN2)N1C,2.80178,1.00202,0.85578,0.547,87.39,-0.2138,0.0775,0.2913,1476.6347,0.205319,-384.408088,-384.397974,-384.39703,-384.443631,37.114,-2076.5151322601,-2090.6096119091,-2103.650503947,-1922.4616727601 -gdb_109786,CCC1C(C2CO2)N1C,2.83708,0.99864,0.85483,1.6551,83.64,-0.2192,0.075,0.2942,1458.6697,0.192449,-404.289378,-404.27934,-404.278396,-404.324951,36.41,-2014.2944773651,-2027.5480949541,-2039.995990987,-1866.9974072681 -gdb_109787,CCC1C(O)C1C1CC1,2.64987,1.01554,0.85545,1.3207,86.9,-0.2375,0.0614,0.2989,1484.5973,0.204762,-388.259673,-388.249556,-388.248612,-388.295412,37.636,-2144.2584938641,-2158.351718495,-2171.392610533,-1990.688216294 -gdb_109788,CCC1C(O)C1C1CO1,2.78774,1.12801,1.0789,2.7294,78.61,-0.2307,0.0749,0.3056,1270.4949,0.181832,-424.185699,-424.176336,-424.175392,-424.220298,34.992,-1961.5059102491,-1974.294543669,-1986.149443697,-1820.335210519 -gdb_109789,CCC1C(O)C1N1CC1,2.758,1.08872,0.92708,2.7053,83.77,-0.2256,0.0775,0.3031,1383.4074,0.193362,-404.296896,-404.287216,-404.286272,-404.331954,36.153,-2019.0120900271,-2032.490355838,-2044.938251871,-1871.391852795 -gdb_109790,CCN1C(C)C1C1CN1,1.947,1.34619,0.92497,0.5482,87.29,-0.2136,0.0779,0.2915,1379.7836,0.205202,-384.411332,-384.401206,-384.400262,-384.446954,37.194,-2078.5507714561,-2092.6377209971,-2105.678613035,-1924.546885167 -gdb_109791,CCN1C(C)C1C1CO1,1.96011,1.34541,0.9253,1.6047,83.48,-0.2189,0.0746,0.2935,1360.93,0.192316,-404.292584,-404.282525,-404.281581,-404.328289,36.499,-2016.306271219,-2029.5467111191,-2041.994607152,-1869.09203231 -gdb_109792,CN1C(CO)C1C1CC1,2.90975,0.99049,0.86336,1.4147,83.73,-0.2149,0.0726,0.2875,1438.6847,0.193193,-404.288704,-404.278686,-404.277742,-404.324138,36.759,-2013.871536299,-2027.137704068,-2039.585600101,-1866.487242451 -gdb_109793,CN1C(CO)C1C1CN1,2.9101,1.00168,0.86798,1.3438,80.32,-0.2194,0.0667,0.2862,1407.5046,0.182075,-420.328122,-420.318276,-420.317332,-420.363439,35.739,-1890.002514717,-1902.487433781,-1914.342333809,-1748.922176283 -gdb_109794,CN1C(CO)C1C1CO1,2.41872,1.25649,1.05513,2.6253,75.57,-0.2226,0.0704,0.293,1229.7823,0.169343,-440.2097,-440.200005,-440.19906,-440.244788,34.903,-1827.962582414,-1839.653702593,-1850.914979107,-1693.476108552 -gdb_109795,COC1C(C)C1C1CC1,2.66755,1.05945,0.89953,1.0734,87.37,-0.2335,0.0799,0.3134,1437.5407,0.204309,-388.250337,-388.240158,-388.239214,-388.28596,37.291,-2138.4000698401,-2152.454388913,-2165.495280951,-1984.757001226 -gdb_109796,COC1C(C)C1C1CO1,2.76651,1.05609,0.90441,2.3933,80.16,-0.2436,0.0757,0.3193,1388.1165,0.18045,-424.173362,-424.163436,-424.162492,-424.208939,35.52,-1953.7643317161,-1966.199677569,-1978.054577597,-1813.2073357881 -gdb_109797,COC1C(C)C1N1CC1,2.34723,1.29938,1.09162,1.6457,83.36,-0.209,0.0723,0.2813,1258.1489,0.192623,-404.277726,-404.267692,-404.266748,-404.313414,36.294,-2006.982742497,-2020.2388701221,-2032.686766155,-1859.7578359351 -gdb_109798,COC1C(O)C1C1CC1,2.94758,1.07771,1.00651,1.3699,79.19,-0.2216,0.0705,0.2921,1318.2359,0.181154,-424.171212,-424.161524,-424.16058,-424.206297,35.723,-1952.4151873661,-1964.9998803611,-1976.854780389,-1811.54945701 -gdb_109799,COC1C(O)C1C1CN1,3.00684,1.10057,1.03802,2.7665,75.52,-0.2309,0.0622,0.2931,1272.5845,0.170318,-440.212133,-440.20274,-440.201796,-440.246956,34.424,-1829.4893118111,-1841.369939708,-1852.631843731,-1694.836548064 -gdb_109800,COC1C(O)C1C1CO1,2.54079,1.22292,1.01234,2.8827,71.58,-0.2363,0.0592,0.2955,1243.0515,0.157187,-460.092834,-460.083416,-460.082472,-460.128029,33.835,-1766.8990541151,-1777.875441543,-1788.544349561,-1639.217287849 -gdb_109801,COC1C(O)C1N1CC1,2.18079,1.42828,1.03965,2.8063,76.74,-0.2274,0.0685,0.2959,1227.6268,0.168966,-440.204992,-440.195383,-440.194439,-440.239915,34.846,-1825.0082700421,-1836.753355995,-1848.015260018,-1690.418257195 -gdb_109802,OCC1C(O)C1C1CC1,2.88127,1.03875,0.91764,2.4756,79.41,-0.2379,0.0573,0.2952,1366.3622,0.182563,-424.18366,-424.174372,-424.173428,-424.218219,35.321,-1960.226419398,-1973.0621159931,-1984.917016021,-1819.030619308 -gdb_109803,OCC1C(O)C1C1CN1,2.80926,1.15067,1.13752,2.1239,74.84,-0.2271,0.0532,0.2803,1202.5947,0.172047,-440.224737,-440.215827,-440.214883,-440.258408,33.978,-1837.3984352471,-1849.582149991,-1860.844054014,-1702.022781132 -gdb_109804,OCC1C(O)C1C1CO1,3.03558,1.01616,0.90637,3.9642,72.07,-0.253,0.0491,0.3021,1331.7765,0.158637,-460.10538,-460.096341,-460.095397,-460.13973,33.598,-1774.7717820291,-1785.985995368,-1796.654903386,-1646.559770658 -gdb_109805,OCC1C(O)C1N1CC1,1.96907,1.48982,1.00531,3.2976,75.91,-0.2328,0.0633,0.2961,1237.5903,0.169987,-440.217454,-440.207965,-440.207021,-440.25254,34.917,-1832.8282872,-1844.648674233,-1855.910578256,-1698.34055832 -gdb_109806,CC1C(CO)C1CC#C,2.36546,1.04718,0.83553,1.8144,84.83,-0.2523,0.0568,0.3091,1446.0005,0.180047,-387.035576,-387.025057,-387.024113,-387.071817,38.194,-2003.978229405,-2016.0420899301,-2027.896989958,-1864.0939231251 -gdb_109807,CC1C(CO)C1CC#N,2.52973,0.98531,0.81182,2.4249,79.32,-0.2725,0.0299,0.3024,1445.7115,0.169873,-403.144417,-403.134258,-403.133314,-403.180416,36.135,-1923.67276513,-1935.073348642,-1946.335252665,-1790.013975639 -gdb_109808,CC1C(CO)N1CC#C,2.19666,1.33212,0.95995,2.1383,81.37,-0.2296,0.0341,0.2637,1282.0746,0.168465,-403.070455,-403.060437,-403.059493,-403.105252,37.029,-1877.260944472,-1888.750006753,-1900.011910776,-1742.8478891631 -gdb_109809,CC1C(CO)N1CC#N,2.18495,1.37484,0.98237,4.8599,76.01,-0.2473,0.0134,0.2606,1239.4906,0.158041,-419.17708,-419.167411,-419.166467,-419.211759,35.059,-1795.564920253,-1806.3838029221,-1817.0527109401,-1667.455192849 -gdb_109810,CCC1C(C)C1CC#C,3.28126,0.85013,0.77666,0.7897,91.96,-0.2535,0.0588,0.3123,1590.1532,0.203386,-351.115201,-351.104404,-351.10346,-351.151567,39.554,-2190.2768663791,-2203.9440123991,-2216.984904437,-2037.3560606241 -gdb_109811,CCC1C(C)C1CC#N,3.27368,0.85433,0.7813,4.1824,86.79,-0.278,0.0396,0.3176,1554.6239,0.193221,-367.224534,-367.214123,-367.213179,-367.260762,37.407,-2110.2801365321,-2123.3003207731,-2135.748216806,-1963.6501085021 -gdb_109812,CCC1C(C)N1CC#C,3.41977,0.88604,0.80676,1.7123,88.88,-0.2193,0.0501,0.2693,1526.6916,0.191193,-367.14704,-367.136337,-367.135393,-367.183364,38.814,-2061.651954086,-2074.4889056991,-2086.936801732,-1915.08216692 -gdb_109813,CCC1C(C)N1CC#N,3.41432,0.8855,0.80514,4.831,83.73,-0.2384,0.0298,0.2682,1500.2402,0.180988,-383.255172,-383.244852,-383.243907,-383.291401,36.692,-1980.9015859301,-1993.089693237,-2004.943965756,-1840.6495593761 -gdb_109814,CCC1C(CC#C)N1C,2.67491,0.98691,0.82391,1.5082,88.66,-0.2165,0.0529,0.2694,1494.2713,0.191405,-367.146881,-367.136219,-367.135275,-367.1831,38.732,-2061.5521801551,-2074.4148596371,-2086.86275567,-1914.9165045441 -gdb_109815,CCC1C(CC#N)N1C,2.66552,0.99519,0.83062,4.5035,83.51,-0.2306,0.0328,0.2634,1458.7819,0.18119,-383.25516,-383.244881,-383.243936,-383.291247,36.613,-1980.8940558221,-1993.1078909981,-2004.962163517,-1840.5529229901 -gdb_109816,CCC1C(O)C1CC#C,3.49329,0.90968,0.85111,1.1402,84.85,-0.2524,0.0505,0.3029,1460.9446,0.180288,-387.041397,-387.031148,-387.030203,-387.077081,37.82,-2007.6309592941,-2019.864247249,-2031.718519768,-1867.3971305011 -gdb_109817,CCC1C(O)C1CC#N,3.47779,0.91615,0.85776,3.3532,79.63,-0.2645,0.0348,0.2993,1427.2543,0.169961,-403.150288,-403.14035,-403.139406,-403.186043,35.802,-1927.3568704691,-1938.8961334701,-1950.158037493,-1793.544968782 -gdb_109818,CCN1C(C)C1CC#C,2.05558,1.25619,0.89623,1.448,88.81,-0.2168,0.0526,0.2694,1394.0365,0.191376,-367.150114,-367.139543,-367.138599,-367.185881,38.796,-2063.580916752,-2076.5006995531,-2088.948595586,-1916.661607073 -gdb_109819,CCN1C(C)C1CC#N,2.05109,1.27897,0.90793,4.3371,83.64,-0.2306,0.0327,0.2633,1357.2786,0.181103,-383.258421,-383.248208,-383.247264,-383.294202,36.69,-1982.940362671,-1995.195613441,-2007.050513469,-1842.407212085 -gdb_109820,CN1C(CO)C1CC#C,3.55194,0.87626,0.81467,1.3732,81.56,-0.223,0.0474,0.2705,1462.3513,0.168091,-403.066718,-403.056312,-403.055368,-403.102622,37.385,-1874.915943339,-1886.161532128,-1897.423436151,-1741.197540493 -gdb_109821,CN1C(CO)C1CC#N,3.53502,0.87904,0.81827,4.2712,76.52,-0.237,0.0274,0.2644,1430.3221,0.157871,-419.174432,-419.16442,-419.163476,-419.210152,35.269,-1793.9032764211,-1804.506923503,-1815.175831521,-1666.446785886 -gdb_109822,COC1C(C)C1CC#C,2.16155,1.2303,0.91103,0.6253,85.23,-0.2396,0.0581,0.2977,1364.5493,0.179506,-387.031303,-387.020825,-387.019881,-387.066935,37.857,-2001.296883448,-2013.386471842,-2025.24137187,-1861.030424187 -gdb_109823,COC1C(C)C1CC#N,2.42706,1.07006,0.85964,5.0949,80.27,-0.253,0.0442,0.2973,1409.5822,0.169245,-403.139659,-403.129515,-403.128571,-403.175682,35.712,-1920.6870773081,-1932.0970734551,-1943.358977478,-1787.043348033 -gdb_109824,COC1C(O)C1CC#C,3.59645,0.87969,0.81076,2.6633,78.51,-0.2356,0.0564,0.2919,1469.3565,0.156189,-422.951843,-422.941807,-422.940863,-422.98772,36.171,-1815.1017854591,-1825.690999834,-1836.359907852,-1688.104004003 -gdb_109825,COC1C(O)C1CC#N,3.54036,0.87937,0.80728,6.0266,73.46,-0.2528,0.0393,0.2921,1443.8386,0.14595,-439.061017,-439.051343,-439.050399,-439.096928,34.038,-1735.0052816811,-1744.932474061,-1755.008386074,-1614.406209498 -gdb_109826,OCC1C(O)C1CC#C,3.67524,0.86361,0.81754,3.0598,77.81,-0.2546,0.0461,0.3007,1449.0298,0.157558,-422.962725,-422.953058,-422.952114,-422.997704,35.934,-1821.930338397,-1832.7511035931,-1843.420011611,-1694.3690538591 -gdb_109827,OCC1C(O)C1CC#N,3.44952,0.95057,0.88806,2.0276,71.95,-0.2669,0.0279,0.2948,1333.2521,0.146954,-439.071627,-439.062073,-439.061129,-439.107402,34.168,-1741.6631521711,-1751.665645631,-1761.741557644,-1620.978738764 -gdb_109828,CC1C(CO)C1CC=O,2.3665,0.97902,0.82399,1.8898,79.33,-0.2499,-0.0246,0.2253,1466.4308,0.180051,-424.214073,-424.203541,-424.202597,-424.250887,37.028,-1979.3108506151,-1991.365926014,-2003.2208260421,-1839.53008332 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-gdb_109845,COC1C(C)C1NC=O,2.28534,1.12819,0.88828,3.7292,78.59,-0.2298,0.0327,0.2625,1381.1596,0.169098,-440.281803,-440.27158,-440.270636,-440.318116,35.757,-1873.2078638411,-1884.5676592681,-1895.829563291,-1739.490088504 -gdb_109846,COC1C(C)C1OC=N,2.26398,1.20307,0.96869,4.1333,78.39,-0.2429,0.0304,0.2733,1323.9777,0.168506,-440.247572,-440.237392,-440.236448,-440.283251,35.673,-1851.7276032621,-1863.1143815761,-1874.376285599,-1717.611987219 -gdb_109847,COC1C(C)C1OC=O,2.23441,1.22872,0.98296,4.9052,73.47,-0.2549,0.0133,0.2682,1287.2792,0.156311,-460.15118,-460.141211,-460.140267,-460.186561,34.679,-1803.5116942291,-1814.1423241981,-1824.811232216,-1675.9466446371 -gdb_109848,COC1C(O)C1CC=O,3.44853,0.86604,0.80682,4.5763,73.4,-0.2382,-0.0136,0.2247,1468.5424,0.156148,-460.131569,-460.121548,-460.120604,-460.167705,35.022,-1791.2056152301,-1801.803614731,-1812.472522749,-1664.114334933 -gdb_109849,COC1C(O)C1NC=O,2.15134,1.44752,1.04694,1.7747,69.7,-0.2386,0.0241,0.2627,1178.6546,0.146391,-476.20688,-476.197425,-476.196481,-476.241503,33.802,-1689.8597741851,-1699.923763527,-1709.99967554,-1568.196446738 -gdb_109850,COC1C(O)C1OC=N,2.97179,1.18544,1.08498,1.5093,70.28,-0.2346,0.0056,0.2403,1194.2402,0.146052,-476.172645,-476.16342,-476.162476,-476.207172,33.132,-1668.3770035701,-1678.585319982,-1688.661231995,-1546.6534352591 -gdb_109851,COC1C(O)C1OC=O,2.33242,1.27795,1.04266,3.8499,66.11,-0.2451,0.001,0.2461,1199.0289,0.132912,-496.071801,-496.062308,-496.061364,-496.106555,33.226,-1617.3674244691,-1626.519015725,-1636.0019317331,-1502.523864834 -gdb_109852,OCC1C(O)C1CC=O,2.02901,1.60817,1.34222,3.4968,71.65,-0.245,-0.0273,0.2178,1067.5572,0.158756,-460.143272,-460.134385,-460.133441,-460.17678,33.419,-1798.5493530571,-1809.8589477641,-1820.5278557821,-1669.8089791081 -gdb_109853,OCC1C(O)C1NC=O,2.97917,0.95203,0.85318,4.0885,70.72,-0.2383,0.0253,0.2635,1377.764,0.14691,-476.212642,-476.203117,-476.202173,-476.24802,34.234,-1693.4754810431,-1703.495544755,-1713.571456768,-1572.285922891 -gdb_109854,OCC1C(O)C1OC=N,2.56771,1.07527,0.93998,3.3622,70.14,-0.2561,0.004,0.2601,1304.4083,0.146262,-476.180788,-476.171252,-476.170308,-476.216123,34.012,-1673.4868093571,-1683.49997047,-1693.575882483,-1552.270268318 -gdb_109855,OCC1C(O)C1OC=O,2.59442,1.05984,0.92722,3.1352,65.46,-0.2651,-0.0152,0.25,1290.6849,0.133815,-496.082744,-496.073279,-496.072335,-496.118032,33.214,-1624.2342554561,-1633.4034169641,-1642.8863329721,-1509.725785627 -gdb_109856,CC12CC1C(O)C2CO,2.48774,1.39478,1.06479,2.2942,78.35,-0.2377,0.0605,0.2982,1204.2704,0.182198,-424.194437,-424.185231,-424.184287,-424.227849,35.706,-1966.9890838911,-1979.8762362241,-1991.731136252,-1825.0735309781 -gdb_109857,CC12NC1C(O)C2CO,2.51663,1.4249,1.07622,4.0864,74.37,-0.2338,0.0645,0.2983,1173.5458,0.171444,-440.239472,-440.230655,-440.229711,-440.272591,34.289,-1846.644780362,-1858.8868534431,-1870.148757466,-1710.922741279 -gdb_109858,CC12OC1C(O)C2CO,2.59124,1.41721,1.08389,2.6845,71.19,-0.245,0.0578,0.3028,1156.7745,0.157736,-460.118947,-460.109919,-460.108975,-460.152288,34.311,-1783.2851966321,-1794.50631257,-1805.175220588,-1654.4400286801 -gdb_109859,CC1C(CO)C2(C)CN12,2.28174,1.41147,1.03685,2.5373,81.84,-0.2234,0.0692,0.2926,1249.3689,0.192991,-404.304812,-404.294964,-404.29402,-404.339107,37.023,-2023.9794512711,-2037.35229557,-2049.800191603,-1875.880424672 -gdb_109860,CC1C2CC2(C)C1CO,2.22248,1.40066,1.0242,1.1751,85.64,-0.242,0.0749,0.317,1278.5765,0.204787,-388.264077,-388.254166,-388.253222,-388.298285,37.767,-2147.0220435001,-2161.2445349851,-2174.285427023,-1992.4910496511 -gdb_109861,CC1C2CC2(O)C1CO,2.2479,1.41538,1.02773,0.5728,78.21,-0.2305,0.0721,0.3026,1226.9747,0.181299,-424.187594,-424.178083,-424.177139,-424.221437,36.445,-1962.6950398041,-1975.3908018921,-1987.2457019201,-1821.04994327 -gdb_109862,CC1C2NC2(C)C1CO,2.23867,1.42087,1.02713,2.4944,82.03,-0.2208,0.0682,0.289,1255.358,0.1932,-404.306085,-404.296183,-404.295239,-404.340576,37.156,-2024.778270228,-2038.117229041,-2050.565125074,-1876.802235393 -gdb_109863,CC1C2OC2(C)C1CO,2.30639,1.43749,1.04158,1.0259,78.46,-0.2435,0.0736,0.3171,1226.6454,0.180408,-424.19277,-424.183012,-424.182068,-424.227003,36.366,-1965.9430263881,-1978.4837937531,-1990.338693781,-1824.5426583641 -gdb_109864,CCC1C(C)C2CC12C,1.85258,1.60221,1.03728,0.2572,92.62,-0.2397,0.0823,0.3221,1317.5342,0.228061,-352.343021,-352.33284,-352.331896,-352.377593,39.082,-2332.8933468451,-2348.7241438971,-2362.951027945,-2165.475828172 -gdb_109865,CCC1C(C)C2CC12O,1.8912,1.61556,1.04699,1.1356,85.17,-0.2432,0.0681,0.3114,1266.503,0.204386,-388.266119,-388.256174,-388.25523,-388.300572,37.972,-2148.3034168781,-2162.5045730571,-2175.545465095,-1993.9261627341 -gdb_109866,CCC1C(C)C2OC12C,2.18121,1.43984,1.0203,1.7145,85.54,-0.241,0.0844,0.3254,1294.9534,0.203708,-388.270986,-388.260964,-388.260019,-388.305496,37.714,-2151.3575031811,-2165.5103411671,-2178.550605696,-1997.0160170501 -gdb_109867,CCC1C(O)C2CC12C,2.21796,1.40988,1.02673,1.3633,85.73,-0.2424,0.0606,0.303,1287.0676,0.204513,-388.270503,-388.260556,-388.259611,-388.304968,37.829,-2151.0544163341,-2165.2543174951,-2178.294582024,-1996.684692298 -gdb_109868,CCC1C(O)C2CC12O,2.26837,1.41153,1.03161,1.4164,78.2,-0.2445,0.0573,0.3018,1236.8366,0.180998,-424.192682,-424.183049,-424.182105,-424.226753,36.658,-1965.8878055961,-1978.507011586,-1990.361911614,-1824.385781114 -gdb_109869,CCC1C(O)C2NC12C,2.31945,1.43037,1.04681,2.8505,81.98,-0.2316,0.0705,0.302,1248.2982,0.193806,-404.315745,-404.306254,-404.30531,-404.349672,36.447,-2030.8400071681,-2044.4368721801,-2056.884768213,-1882.510057257 -gdb_109870,CCC1C(O)C2OC12C,2.34866,1.44196,1.05154,2.1247,78.08,-0.2454,0.0749,0.3203,1227.7089,0.180812,-424.200083,-424.1906,-424.189655,-424.234074,35.917,-1970.5319997051,-1983.2453320451,-1995.0996045641,-1828.9797745031 -gdb_109871,CCC1N(C)C2CC12O,1.91625,1.68439,1.07611,2.0504,82.14,-0.1978,0.0646,0.2623,1224.4076,0.19233,-404.297078,-404.287219,-404.286275,-404.33146,37.244,-2019.126296665,-2032.4922383651,-2044.940134398,-1871.081863349 -gdb_109872,CN1C2CC2(O)C1CO,2.36995,1.43124,1.05655,1.0492,75.31,-0.1995,0.0665,0.266,1187.1203,0.169082,-440.21796,-440.208513,-440.207569,-440.251712,35.777,-1833.145806754,-1844.992549165,-1856.254453188,-1697.820980868 -gdb_109873,COC1C(C)C2CC12C,2.1567,1.51375,1.06673,1.0332,86.5,-0.239,0.0816,0.3206,1259.4888,0.204188,-388.261427,-388.251429,-388.250485,-388.295903,37.425,-2145.3591446501,-2159.527042852,-2172.56793489,-1990.996323213 -gdb_109874,COC1C(C)C2CC12O,2.19247,1.51892,1.07006,0.8508,78.91,-0.2406,0.0811,0.3217,1210.9518,0.180555,-424.184219,-424.174515,-424.173571,-424.21843,36.285,-1960.5771969291,-1973.15184978,-1985.006749808,-1819.1630237071 -gdb_109875,COC1C(C)C2NC12C,2.18079,1.54088,1.06648,2.1553,83.31,-0.2196,0.0752,0.2948,1238.0758,0.192604,-404.299462,-404.289573,-404.288628,-404.333898,36.675,-2020.6222781211,-2033.9693945511,-2046.416663075,-1872.6117302911 -gdb_109876,COC1C(C)C2OC12C,2.20776,1.55762,1.07228,2.5945,79.31,-0.2383,0.0798,0.3181,1216.2032,0.179716,-424.185776,-424.175929,-424.174985,-424.220271,36.027,-1961.554228442,-1974.0391475061,-1985.894047534,-1820.3182677761 -gdb_109877,COC1C(C)N2CC12C,2.22178,1.52088,1.08117,1.7139,82.71,-0.2251,0.0763,0.3014,1230.3096,0.192457,-404.30177,-404.291862,-404.290918,-404.336231,36.654,-2022.070568893,-2035.405762652,-2047.853658685,-1874.0757087881 -gdb_109878,COC1C(O)C2CC12C,2.32483,1.49682,1.09559,1.5167,78.94,-0.2411,0.0735,0.3146,1197.227,0.181073,-424.190483,-424.180881,-424.179937,-424.224673,35.918,-1964.507913305,-1977.1465720741,-1989.001472102,-1823.080562394 -gdb_109879,COC1C(O)C2CC12O,2.36412,1.50605,1.0987,1.7701,71.46,-0.2466,0.0727,0.3193,1148.3515,0.157416,-460.112525,-460.103236,-460.102292,-460.146458,34.726,-1779.2553338341,-1790.312669923,-1800.981577941,-1650.78165121 -gdb_109880,COC1C(O)C2NC12C,2.3629,1.54087,1.10394,2.6272,75.67,-0.2268,0.0698,0.2966,1168.26,0.169926,-440.230242,-440.22101,-440.220066,-440.263876,34.746,-1840.852872292,-1852.834529138,-1864.096433161,-1705.454000344 -gdb_109881,COC1C(O)C2OC12C,2.39601,1.55421,1.1104,2.4224,71.78,-0.2351,0.0771,0.3122,1147.5116,0.156867,-460.11429,-460.105038,-460.104093,-460.148049,34.245,-1780.3628872191,-1791.443441141,-1802.11172165,-1651.7800180291 -gdb_109882,OCC1C(O)C2CC12O,2.54426,1.39895,1.07084,3.0373,70.94,-0.2417,0.0574,0.2991,1152.5088,0.158444,-460.116542,-460.107592,-460.106648,-460.149721,34.622,-1781.7760374871,-1793.0460991271,-1803.7150071451,-1652.829213077 -gdb_109883,CC1C(CO)C2CCC12,2.37047,1.39127,1.10695,1.7484,84.09,-0.2518,0.0631,0.3149,1218.0869,0.206442,-388.257121,-388.247906,-388.246962,-388.291048,35.676,-2142.657090896,-2157.3163286451,-2170.357220683,-1987.949767018 -gdb_109884,CC1C(CO)C2COC12,2.58762,1.37228,1.12474,1.7048,77.58,-0.2395,0.0676,0.3071,1168.3989,0.182558,-424.182757,-424.173744,-424.1728,-424.216729,33.883,-1959.6597787711,-1972.668040341,-1984.522940369,-1818.095630898 -gdb_109885,CC1C(CO)C2OCC12,2.17814,1.6453,1.19099,3.0036,76.87,-0.248,0.0579,0.3058,1126.9206,0.183393,-424.184525,-424.175832,-424.174888,-424.217965,33.309,-1960.7692146831,-1973.9782791331,-1985.8331791611,-1818.871232022 -gdb_109886,CCC1C(C)C2CCC12,2.60193,1.26063,1.05973,0.1145,91.59,-0.2567,0.0732,0.33,1306.9823,0.229698,-352.335913,-352.326394,-352.32545,-352.370338,36.949,-2328.433012873,-2344.6792208831,-2358.906104931,-2160.9232503771 -gdb_109887,CCC1C(C)C2COC12,2.24319,1.48944,1.1229,1.7037,84.66,-0.2377,0.0684,0.3061,1224.0594,0.205914,-388.262316,-388.253012,-388.252068,-388.296826,35.17,-2145.9170001511,-2160.5203895991,-2173.561281637,-1991.5755140201 -gdb_109888,CCC1C(C)C2OCC12,2.54435,1.3358,1.09487,1.6966,84.61,-0.2374,0.0696,0.3069,1241.6364,0.205944,-388.261138,-388.251872,-388.250928,-388.295375,35.199,-2145.1777945491,-2159.8050293391,-2172.845921377,-1990.6649984611 -gdb_109889,CCC1C(O)C2CCC12,2.4438,1.38794,1.12129,1.499,84.27,-0.2498,0.0558,0.3057,1221.8157,0.206278,-388.264669,-388.255477,-388.254532,-388.298547,35.68,-2147.3935288281,-2162.067199284,-2175.107463813,-1992.655457009 -gdb_109890,CCC1C(O)C2COC12,2.68081,1.3819,1.15008,2.8239,77.86,-0.2369,0.0581,0.2949,1169.3104,0.182406,-424.18863,-424.179657,-424.178713,-424.222468,33.91,-1963.3451391281,-1976.3785010581,-1988.2334010861,-1821.696905049 -gdb_109891,CCC1C(O)C2OCC12,2.70521,1.37022,1.15007,2.3744,77.31,-0.245,0.055,0.3,1167.2509,0.183185,-424.191922,-424.183278,-424.182334,-424.225482,33.215,-1965.410898756,-1978.650711147,-1990.5056111751,-1823.588217175 -gdb_109892,CCC1C2OCC2N1C,2.37796,1.45622,1.0655,1.8937,82.82,-0.2124,0.0751,0.2875,1231.0772,0.19371,-404.300518,-404.291348,-404.290404,-404.33449,34.488,-2021.2849276251,-2035.0832230261,-2047.531119059,-1872.983215619 -gdb_109893,CCN1C(C)C2OCC12,2.79507,1.30451,1.03149,1.9695,83.06,-0.2115,0.0736,0.2851,1253.5233,0.193575,-404.30307,-404.293916,-404.292972,-404.336997,34.573,-2022.886330593,-2036.6946661381,-2049.142562171,-1874.556380682 -gdb_109894,CN1C(CO)C2OCC12,2.38807,1.51412,1.11959,2.7895,75.23,-0.2239,0.0627,0.2866,1147.7109,0.171058,-440.222395,-440.213718,-440.212774,-440.25591,32.701,-1835.9288091691,-1848.25873351,-1859.5206375331,-1700.45526365 -gdb_109895,COC1C(C)C2CCC12,2.59743,1.38235,1.145,1.0319,85.2,-0.2396,0.0703,0.3099,1209.2605,0.205919,-388.255457,-388.246169,-388.245225,-388.289735,35.213,-2141.61291592,-2156.2263455121,-2169.26723755,-1987.125847701 -gdb_109896,COC1C(C)C2COC12,2.14527,1.74973,1.23538,1.4644,78.29,-0.2286,0.0614,0.29,1115.3363,0.182223,-424.1771,-424.168159,-424.167215,-424.210842,33.383,-1956.1099603581,-1969.163402576,-1981.018302604,-1814.401485415 -gdb_109897,COC1C(C)C2OCC12,2.59826,1.44397,1.17776,2.3127,78.18,-0.2362,0.0644,0.3007,1150.4566,0.181972,-424.179544,-424.170434,-424.169489,-424.213738,33.562,-1957.6435923541,-1970.5909855511,-1982.44525807,-1816.218751479 -gdb_109898,COC1C(O)C2CCC12,2.70664,1.42477,1.1956,1.5707,77.92,-0.245,0.0605,0.3055,1140.4037,0.182994,-424.184779,-424.176,-424.175055,-424.218641,33.49,-1960.928601969,-1974.083700645,-1985.937973164,-1819.295428106 -gdb_109899,COC1C(O)C2COC12,2.96097,1.41122,1.21635,2.1883,71.13,-0.2443,0.0531,0.2974,1094.1074,0.159006,-460.103802,-460.0953,-460.094356,-460.13723,31.765,-1773.7815728271,-1785.332758499,-1796.001666517,-1644.990998158 -gdb_109900,COC1C(O)C2OCC12,2.66372,1.52663,1.25536,2.1079,70.9,-0.2323,0.052,0.2843,1069.4931,0.159479,-460.108524,-460.100203,-460.099259,-460.141515,31.516,-1776.7446703251,-1788.409435126,-1799.078343144,-1647.6798742231 -gdb_109901,OCC1C(O)C2CCC12,2.62572,1.41659,1.17961,2.1492,77.27,-0.2391,0.0587,0.2978,1135.1607,0.183883,-424.188863,-424.180375,-424.179431,-424.221823,33.54,-1963.4913487251,-1976.82905252,-1988.683952548,-1821.292161744 -gdb_109902,OCC1C(O)C2CCN12,2.50514,1.45638,1.15422,1.9676,73.79,-0.2141,0.0504,0.2644,1128.1185,0.171354,-440.21948,-440.210609,-440.209664,-440.253519,33.389,-1834.099620434,-1846.307808029,-1857.569084543,-1698.954889631 -gdb_109903,OCC1C(O)C2COC12,2.73651,1.44746,1.21759,2.8599,70.14,-0.2413,0.0513,0.2926,1077.7126,0.160202,-460.113928,-460.105751,-460.104807,-460.146767,31.601,-1780.1357289611,-1791.890855058,-1802.5597630761,-1650.975551491 -gdb_109904,OCC1C(O)C2OCC12,2.75393,1.43176,1.20563,2.8711,69.79,-0.2514,0.0438,0.2952,1081.287,0.160629,-460.115159,-460.107121,-460.106176,-460.14796,31.216,-1780.9081925401,-1792.750542388,-1803.418822897,-1651.7241697281 -gdb_109905,CC1C=CC(=O)C1CO,2.28486,1.57048,1.00959,4.5165,77.63,-0.2476,-0.0558,0.1918,1181.1976,0.159893,-423.062495,-423.053885,-423.052941,-423.096056,32.608,-1884.5369113271,-1896.020953536,-1906.689861554,-1756.085819027 -gdb_109906,CCC1C(C)C=CC1=O,2.19676,1.52822,0.99322,3.4352,84.84,-0.2324,-0.0428,0.1897,1251.9712,0.182524,-387.135873,-387.12665,-387.125706,-387.170073,34.716,-2066.9154995781,-2079.7926117671,-2091.647511795,-1925.7504474291 -gdb_109907,CCC1C(O)C=CC1=O,2.11431,1.6434,1.00533,3.9502,77.98,-0.2366,-0.0488,0.1878,1192.6321,0.158715,-423.058326,-423.049201,-423.048257,-423.092627,33.668,-1881.9208263061,-1893.08170138,-1903.750609398,-1753.934090666 -gdb_109908,CCN1C(C)C=CC1=O,2.0723,1.74249,1.05141,4.0889,81.81,-0.2342,-0.0255,0.2087,1185.897,0.171061,-403.205893,-403.196707,-403.195762,-403.240144,33.958,-1962.249508414,-1974.2606581831,-1985.521934697,-1827.493833191 -gdb_109909,COC1C(C)C=CC1=O,2.19862,1.67696,1.05062,2.911,78.65,-0.222,-0.0493,0.1727,1168.022,0.158444,-423.049153,-423.040054,-423.03911,-423.083359,33.189,-1876.1646862491,-1887.341876557,-1898.010784575,-1748.1183372541 -gdb_109910,COC1C(O)C=CC1=O,2.10776,1.81165,1.07244,0.6722,71.07,-0.2366,-0.0582,0.1784,1106.8595,0.135329,-458.974165,-458.965512,-458.964568,-459.007796,31.632,-1692.7758085081,-1702.455134833,-1711.938050841,-1577.483579938 -gdb_109911,OCC1C(O)C=CC1=O,2.28668,1.63105,1.02184,5.3252,70.78,-0.2513,-0.0628,0.1884,1126.964,0.135992,-458.984006,-458.975447,-458.974502,-459.017812,31.67,-1698.9511245771,-1708.689436748,-1718.171725247,-1583.768710082 -gdb_109912,CC1C=CC(C)C1CO,2.13417,1.4298,1.07388,1.3469,86.44,-0.2347,0.0291,0.2638,1249.0899,0.205838,-388.300536,-388.290804,-388.28986,-388.334593,37.339,-2169.9003941311,-2184.2352097271,-2197.276101765,-2015.2746464231 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-gdb_109917,COC1C(C)C=CC1C,2.12888,1.50119,1.12449,0.982,87.09,-0.2381,0.0252,0.2633,1230.526,0.205179,-388.296371,-388.286474,-388.28553,-388.330774,37.085,-2167.2868191461,-2181.5180957571,-2194.558987795,-2012.8781895521 -gdb_109918,COC1C(C)C=CC1O,2.03295,1.7394,1.04374,1.4206,80.08,-0.2436,0.017,0.2606,1199.9407,0.182069,-424.22503,-424.215639,-424.214695,-424.259207,35.434,-1986.1864667281,-1998.9575298961,-2010.812429924,-1844.7509582 -gdb_109919,COC1C(O)C=CC1O,2.03577,1.79985,1.06435,1.088,72.56,-0.2549,0.0091,0.264,1140.7856,0.159047,-460.15269,-460.143746,-460.142801,-460.186342,33.847,-1804.4592328191,-1815.733059513,-1826.401340022,-1675.809220166 -gdb_109920,OCC1C(O)C=CC1O,2.37196,1.48005,1.13949,3.5881,71.86,-0.2471,-0.0085,0.2386,1120.9943,0.159801,-460.156164,-460.147224,-460.14628,-460.190058,34.036,-1806.6391990851,-1817.915535815,-1828.584443833,-1678.1410436101 -gdb_109921,CC1(C)CC(O)C1CO,2.30309,1.26896,1.01955,3.1445,81.31,-0.2449,0.0606,0.3055,1296.4991,0.204341,-425.416714,-425.406516,-425.405571,-425.451027,39.251,-2106.1272819701,-2120.1690508631,-2133.2093153921,-1951.4061528941 -gdb_109922,CC1(O)CC(O)C1CO,2.34914,1.28586,1.02342,3.7849,74.43,-0.2475,0.0595,0.307,1247.1678,0.180515,-461.344969,-461.334997,-461.334053,-461.379135,38.175,-1924.7734159161,-1937.1792688461,-1949.034168874,-1783.0749811171 -gdb_109923,CC1CC(C)(C)C1CO,2.0459,1.29426,1.03781,1.2751,88.52,-0.2595,0.0733,0.3328,1342.6193,0.227195,-389.485792,-389.475058,-389.474114,-389.520805,40.909,-2285.8075815211,-2301.2907385871,-2315.517622635,-2118.4107706451 -gdb_109924,CC1CC(C)(O)C1CO,2.18122,1.30689,1.01166,1.3609,81.78,-0.2497,0.0698,0.3195,1305.1356,0.203297,-425.41692,-425.406349,-425.405405,-425.451769,39.961,-2106.2565488241,-2120.06425686,-2133.105148898,-1951.8717645721 -gdb_109925,CC1OC(C)(C)C1CO,2.16161,1.29548,1.04817,2.2413,81.6,-0.2369,0.0681,0.305,1299.0585,0.202942,-425.419326,-425.408662,-425.407718,-425.454886,39.571,-2107.7663354781,-2121.5156851771,-2134.556577215,-1953.8277101251 -gdb_109926,CCC1C(C)CC1(C)C,1.95009,1.30005,1.0246,0.0528,95.57,-0.2695,0.0745,0.3439,1405.8273,0.250565,-353.564469,-353.55349,-353.552546,-353.599573,42.247,-2471.511339963,-2488.6184903211,-2504.031366379,-2291.0566943061 -gdb_109927,CCC1C(C)CC1(C)O,1.96786,1.31857,1.03315,1.2382,88.57,-0.2492,0.074,0.3231,1355.1862,0.226991,-389.493975,-389.483271,-389.482326,-389.528788,41.11,-2290.942487668,-2306.4444700041,-2320.670726543,-2123.4201749921 -gdb_109928,CCC1C(C)OC1(C)C,2.05494,1.29692,1.03462,1.6166,88.54,-0.2365,0.0751,0.3116,1363.2477,0.226462,-389.498059,-389.487221,-389.486276,-389.533522,40.825,-2293.5052344241,-2308.9231305541,-2323.149387093,-2126.3908025981 -gdb_109929,CCC1C(O)CC1(C)C,2.12162,1.27333,1.00055,1.462,88.34,-0.2512,0.064,0.3152,1367.2171,0.227258,-389.491712,-389.481103,-389.480158,-389.526391,40.962,-2289.5224348011,-2305.0840304921,-2319.310287031,-2121.916035919 -gdb_109930,CCC1C(O)CC1(C)O,2.09136,1.32902,1.07178,1.9373,81.9,-0.2468,0.0705,0.3174,1285.7444,0.203314,-425.422172,-425.411702,-425.410758,-425.457008,39.864,-2109.5522260921,-2123.423312537,-2136.464204575,-1955.159284223 -gdb_109931,CN1CC(C)(O)C1CO,2.12715,1.37373,1.02374,3.1619,79.23,-0.2151,0.0624,0.2775,1276.3498,0.192001,-441.454846,-441.444467,-441.443523,-441.490067,38.588,-1981.451283814,-1994.490293325,-2006.938189358,-1833.677306877 -gdb_109932,COC1C(C)CC1(C)C,1.99024,1.40193,1.08537,0.9723,89.25,-0.2394,0.0751,0.3145,1318.5796,0.226357,-389.483749,-389.472777,-389.471833,-389.519266,40.737,-2284.525580634,-2299.859390558,-2314.086274606,-2117.4450342941 -gdb_109933,COC1C(C)CC1(C)O,1.99771,1.42632,1.0957,0.8118,82.2,-0.2424,0.0756,0.318,1268.72,0.202789,-425.412288,-425.401623,-425.400678,-425.447358,39.625,-2103.3499271361,-2117.0986493261,-2130.138913855,-1949.1038223731 -gdb_109934,COC1C(C)OC1(C)C,2.1069,1.40102,1.09672,2.0974,82.41,-0.2404,0.0769,0.3173,1274.6685,0.202269,-425.416113,-425.405377,-425.404432,-425.45168,39.274,-2105.7501490611,-2119.454318112,-2132.494582641,-1951.8159162711 -gdb_109935,COC1C(O)CC1(C)C,2.16855,1.37507,1.06686,1.3241,81.97,-0.2394,0.0713,0.3107,1275.9054,0.20342,-425.411293,-425.400905,-425.399961,-425.446194,39.09,-2102.7255556811,-2116.648097864,-2129.688989902,-1948.373401897 -gdb_109936,COC1C(O)CC1(C)O,2.07626,1.44556,1.13614,1.0356,75.13,-0.2475,0.0685,0.316,1202.3948,0.179539,-461.340312,-461.330085,-461.32914,-461.375168,38.015,-1921.8511065031,-1934.096944638,-1945.951217157,-1780.585652914 -gdb_109937,CC1CC2(CC2)C1CO,2.22449,1.34585,1.00475,1.1996,85.7,-0.2595,0.0728,0.3323,1295.4008,0.205056,-388.262266,-388.25255,-388.251606,-388.296845,37.148,-2145.8856247011,-2160.2304804411,-2173.271372479,-1991.5874366911 -gdb_109938,CC1CC2(CN2)C1CO,2.39768,1.30727,0.96317,1.274,82.58,-0.2393,0.076,0.3152,1296.8145,0.193771,-404.305969,-404.296336,-404.295392,-404.340425,36.352,-2024.705479184,-2038.2132379181,-2050.661133951,-1876.707481534 -gdb_109939,CC1CC2(CO2)C1CO,2.40715,1.32253,0.96801,0.5031,78.79,-0.2578,0.072,0.3298,1273.2362,0.180956,-424.189557,-424.180008,-424.179064,-424.22402,35.637,-1963.926839971,-1976.5987567171,-1988.453656745,-1822.6707990171 -gdb_109940,CC1OC2(CC2)C1CO,2.41345,1.33376,0.99131,2.0998,78.97,-0.2224,0.0672,0.2896,1264.1793,0.180736,-424.189768,-424.180163,-424.179219,-424.224577,35.867,-1964.0592443701,-1976.696020612,-1988.55092064,-1823.02032153 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-gdb_110021,CCC1C(C)COC1=N,1.9829,1.5862,1.0014,3.0667,83.21,-0.254,0.0299,0.2838,1271.0101,0.194998,-404.382605,-404.373162,-404.372218,-404.416802,35.488,-2072.7952589081,-2086.4222443521,-2098.870140385,-1924.6347364271 -gdb_110022,CCC1C(C)COC1=O,2.02552,1.58369,1.00252,4.2972,77.99,-0.2579,0.0139,0.2718,1249.362,0.182853,-424.28512,-424.27578,-424.274836,-424.319403,34.539,-2023.8934825381,-2036.6965486651,-2048.551448693,-1882.5244899641 -gdb_110023,CCC1C(C)OCC1=O,2.05441,1.55836,1.00193,1.9914,78.71,-0.2364,-0.0236,0.2128,1250.5905,0.181444,-424.258316,-424.248813,-424.247869,-424.292788,35.148,-2007.0737313021,-2019.7745134621,-2031.62941349,-1865.823337929 -gdb_110024,CCC1C(O)CCC1=O,2.30122,1.41586,1.03348,3.8383,78.45,-0.2319,-0.0107,0.2212,1241.0249,0.181848,-424.265818,-424.256366,-424.255422,-424.300282,35.418,-2011.7813038201,-2024.5140889391,-2036.3689889671,-1870.525890375 -gdb_110025,CCC1C(O)CNC1=O,2.28017,1.48035,1.03232,4.8141,75.69,-0.2357,0.0363,0.2721,1212.1307,0.171435,-440.334115,-440.324803,-440.323859,-440.368213,34.659,-1906.0341146491,-1917.965570775,-1929.2274747981,-1770.9264068771 -gdb_110026,CCC1C(O)COC1=N,1.97716,1.64221,1.01345,3.4553,76.32,-0.2577,0.0262,0.2838,1214.9449,0.171257,-440.305586,-440.296295,-440.295351,-440.339754,34.396,-1888.1319103881,-1900.076544203,-1911.338448226,-1753.0681282461 -gdb_110027,CCC1C(O)COC1=O,2.31305,1.48751,1.04979,4.9574,71.43,-0.2608,0.0147,0.2755,1186.4476,0.159058,-460.210511,-460.201496,-460.200552,-460.244379,33.248,-1840.7424307081,-1851.9717042631,-1862.6406122811,-1712.227959999 -gdb_110028,CCC1N(C)CCC1=O,1.90132,1.54908,1.05248,2.3797,82.17,-0.2097,-0.0176,0.192,1262.2791,0.193786,-404.370229,-404.360603,-404.359659,-404.40494,35.799,-2065.029207524,-2078.5413588211,-2090.989254854,-1917.191224669 -gdb_110029,CCN1C(C)CCC1=O,2.05968,1.62005,1.04787,3.6624,82.74,-0.2309,0.0369,0.2678,1235.1419,0.194935,-404.411325,-404.401728,-404.400784,-404.44598,35.543,-2090.817317388,-2104.3476664461,-2116.795562479,-1942.9441940291 -gdb_110030,CCN1C(C)CNC1=O,2.09567,1.66093,1.07265,3.8534,79.22,-0.2253,0.0634,0.2887,1197.1593,0.183883,-420.467801,-420.458327,-420.457383,-420.502365,34.9,-1977.652344328,-1990.37069674,-2002.225596768,-1836.099491617 -gdb_110031,CCN1C(C)COC1=O,2.08823,1.68661,1.0683,4.9023,75.3,-0.2412,0.0576,0.2988,1182.1693,0.171269,-440.346412,-440.336996,-440.336051,-440.381586,33.703,-1913.750592822,-1925.6167880121,-1936.878064526,-1779.3180847341 -gdb_110032,CN1CCC(=O)C1CO,1.93382,1.71161,1.13489,4.0532,75.74,-0.2377,-0.0218,0.2158,1153.9099,0.170766,-440.300949,-440.291898,-440.290953,-440.334877,33.792,-1885.222151155,-1897.31738713,-1908.578663644,-1750.007766853 -gdb_110033,CNC1C(C)COC1=O,2.066,1.64815,1.04619,4.5926,75.13,-0.2337,0.0107,0.2445,1198.0429,0.171717,-440.320093,-440.310916,-440.309972,-440.354077,33.768,-1897.235183451,-1909.2513532921,-1920.513257315,-1762.0559396531 -gdb_110034,CNC1C(O)COC1=N,2.3427,1.56942,1.08836,2.714,73.34,-0.2449,0.0211,0.266,1147.1678,0.160722,-456.345675,-456.336957,-456.336013,-456.37917,32.698,-1764.6839473451,-1776.098963564,-1786.767871582,-1635.575225613 -gdb_110035,CNC1C(O)COC1=O,2.36501,1.5851,1.09569,4.1685,68.32,-0.25,0.0049,0.2548,1124.3182,0.148522,-476.247981,-476.239383,-476.238439,-476.281458,31.775,-1715.651021594,-1726.252786149,-1736.3286981621,-1593.268568833 -gdb_110036,COC1C(C)CCC1=O,2.0075,1.65154,1.05287,1.8291,79.23,-0.2247,-0.0231,0.2016,1216.4293,0.181517,-424.252896,-424.243306,-424.242362,-424.287425,35.186,-2003.6726325221,-2016.3188213991,-2028.173721427,-1862.4580071621 -gdb_110037,COC1C(C)CNC1=O,2.05934,1.69299,1.0504,2.7984,76.08,-0.2266,0.0232,0.2498,1189.3715,0.171343,-440.323901,-440.314538,-440.313594,-440.358071,34.244,-1899.6247377231,-1911.5241908901,-1922.786094913,-1764.5622105991 -gdb_110038,COC1C(C)COC1=N,2.02692,1.71544,1.06969,2.0829,76.98,-0.2512,0.0179,0.2692,1184.2982,0.171032,-440.29855,-440.289263,-440.288319,-440.332658,33.91,-1883.7167570641,-1895.6639009151,-1906.925804938,-1748.615324382 -gdb_110039,COC1C(C)COC1=O,2.06159,1.7128,1.06769,3.4836,71.82,-0.2472,0.0019,0.2491,1165.0472,0.158862,-460.198974,-460.189808,-460.188864,-460.233093,32.986,-1833.5028593751,-1844.6373790711,-1855.306287089,-1705.145893425 -gdb_110040,COC1C(C)NCC1=O,2.27387,1.51344,1.07341,2.3294,75.07,-0.2143,-0.0252,0.189,1188.6634,0.170213,-440.28855,-440.27912,-440.278176,-440.322924,34.538,-1877.441667064,-1889.299077128,-1900.560981151,-1742.507151776 -gdb_110041,COC1C(C)OCC1=O,2.30384,1.52989,1.07677,1.2619,71.74,-0.2301,-0.0317,0.1984,1167.1236,0.157363,-460.16909,-460.159785,-460.15884,-460.20336,33.649,-1814.7503804191,-1825.797676364,-1836.465956873,-1686.488168328 -gdb_110042,COC1C(O)CCC1=O,1.9966,1.72056,1.05844,0.5021,71.69,-0.234,-0.0341,0.1999,1161.753,0.158471,-460.178582,-460.169481,-460.168537,-460.212615,33.592,-1820.7066958471,-1831.8820036281,-1842.5509116461,-1692.2957641231 -gdb_110043,COC1C(O)CNC1=O,2.04761,1.75634,1.06535,1.3338,68.69,-0.2378,0.0116,0.2494,1132.267,0.148236,-476.249825,-476.240931,-476.239987,-476.283601,32.613,-1716.8081481901,-1727.224170081,-1737.300082094,-1594.61332062 -gdb_110044,COC1C(O)COC1=N,2.02103,1.78263,1.08151,0.7828,69.58,-0.2624,0.0054,0.2678,1127.8065,0.147945,-476.22362,-476.214844,-476.213899,-476.257256,32.257,-1700.3642748451,-1710.854342798,-1720.929627302,-1578.081596015 -gdb_110045,COC1C(O)COC1=O,2.04865,1.77892,1.08146,2.2125,64.47,-0.2578,-0.0106,0.2472,1108.5926,0.135654,-496.123303,-496.114595,-496.11365,-496.157025,31.425,-1649.6853929871,-1659.329578808,-1668.8118673071,-1534.194244064 -gdb_110046,OCC1C(O)CCC1=O,2.38943,1.4512,1.05129,4.8867,71.1,-0.2462,-0.0249,0.2214,1168.9692,0.159199,-460.191301,-460.182459,-460.181515,-460.224931,33.435,-1828.6879828181,-1840.02581543,-1850.694723448,-1700.024164967 -gdb_110047,OCC1C(O)CNC1=O,2.37633,1.51957,1.05171,6.1123,68.32,-0.2472,0.0239,0.2712,1139.439,0.148917,-476.260665,-476.252013,-476.251069,-476.294001,32.516,-1723.6103457501,-1734.178224819,-1744.254136832,-1601.13941422 -gdb_110048,OCC1C(O)COC1=N,2.38332,1.51651,1.06393,5.0168,69.2,-0.2477,0.0186,0.2663,1135.2983,0.148584,-476.235137,-476.226608,-476.225664,-476.268372,32.115,-1707.5912959981,-1718.236358674,-1728.3122706871,-1585.056986059 -gdb_110049,OCC1C(O)COC1=O,2.39798,1.5283,1.06856,5.5042,64.16,-0.2606,0.0025,0.2631,1115.4728,0.136332,-496.135644,-496.127204,-496.12626,-496.168877,31.297,-1657.4294815561,-1667.241839789,-1676.724755797,-1541.631480732 -gdb_110050,CC1CCC(C)C1CO,1.98107,1.44732,0.97309,1.2579,88.19,-0.2596,0.0745,0.3341,1343.3032,0.229272,-389.506793,-389.496457,-389.495513,-389.541764,39.102,-2298.9858980301,-2314.7188036781,-2328.945687726,-2131.5627317761 -gdb_110051,CC1CCC(O)C1CO,1.9957,1.54657,0.99371,2.9147,80.26,-0.2487,0.0476,0.2963,1268.5462,0.207184,-425.436309,-425.426947,-425.426002,-425.470332,36.704,-2118.4233208251,-2132.9896872421,-2146.029951771,-1963.520214139 -gdb_110052,CC1COC(C)C1CO,2.03965,1.50978,0.99086,1.8742,81.55,-0.2385,0.0732,0.3117,1284.3251,0.205426,-425.431519,-425.421463,-425.420519,-425.466337,37.419,-2115.4175527151,-2129.5484278861,-2142.589319924,-1961.013315684 -gdb_110053,CC1OCC(O)C1CO,2.35692,1.37238,1.1237,1.9904,73.45,-0.248,0.0522,0.3001,1180.7321,0.182743,-461.358749,-461.349266,-461.348322,-461.393247,35.534,-1933.4204899361,-1946.1331947671,-1957.988094795,-1791.930388125 -gdb_110054,CCC1C(C)CCC1C,2.06343,1.29243,1.0489,0.1231,94.66,-0.2863,0.0722,0.3585,1375.7905,0.253221,-353.583046,-353.57273,-353.571786,-353.617653,40.096,-2483.1685746561,-2500.6917634811,-2516.104639539,-2302.4020570261 -gdb_110055,CCC1C(C)CCC1O,2.15695,1.31163,1.08047,1.5875,87.55,-0.2539,0.059,0.3129,1312.8737,0.229254,-389.511927,-389.501678,-389.500733,-389.546824,39.092,-2302.2075292361,-2317.9950281671,-2332.221284706,-2134.7379273161 -gdb_110056,CCC1C(C)COC1C,2.04469,1.37894,1.05234,1.546,87.45,-0.2414,0.0695,0.3109,1320.7937,0.229255,-389.507168,-389.497059,-389.496115,-389.541753,38.574,-2299.221213905,-2315.0965640961,-2329.323448144,-2131.5558291771 -gdb_110057,CCC1C(O)COC1C,2.14334,1.42878,1.06306,1.2701,80.99,-0.245,0.069,0.314,1261.8235,0.205723,-425.437826,-425.428004,-425.42706,-425.47282,37.061,-2119.375251978,-2133.652964255,-2146.693856293,-1965.081456531 -gdb_110058,CCC1C(O)CCC1O,2.26876,1.3228,1.14314,2.9072,80.84,-0.2445,0.056,0.3004,1243.2135,0.206462,-425.445309,-425.435639,-425.434695,-425.479888,37.036,-2124.0709018251,-2138.44399547,-2151.484887508,-1969.516690143 -gdb_110059,COC1C(C)CCC1C,2.03227,1.46326,1.09111,1.0718,88.2,-0.2433,0.0698,0.3131,1287.7576,0.229055,-389.502512,-389.492255,-389.491311,-389.537705,38.542,-2296.2995320011,-2312.0820108601,-2326.308894908,-2129.015672745 -gdb_110060,COC1C(C)CCC1O,1.8973,1.71075,1.02207,1.4964,81.41,-0.2445,0.0645,0.309,1255.6038,0.205862,-425.433047,-425.423222,-425.422278,-425.468163,36.952,-2116.3763864671,-2130.6522162171,-2143.693108255,-1962.1591471181 -gdb_110061,COC1C(C)COC1C,1.90321,1.70794,1.02525,2.1384,82.05,-0.2331,0.0728,0.3059,1262.926,0.20469,-425.428465,-425.418297,-425.417353,-425.463617,37.162,-2113.5011402291,-2127.561734392,-2140.60262643,-1959.3064912041 -gdb_110062,COC1C(O)CCC1O,1.91361,1.76644,1.04108,1.1656,74,-0.2511,0.0554,0.3065,1194.4428,0.182799,-461.359903,-461.350582,-461.349638,-461.394367,35.395,-1934.1446353221,-1946.958996611,-1958.8138966391,-1792.633198205 -gdb_110063,COC1C(O)COC1C,2.31383,1.40963,1.17535,2.8506,74.35,-0.2451,0.0622,0.3073,1174.7279,0.181707,-461.354181,-461.344468,-461.343523,-461.389265,35.399,-1930.5540288241,-1943.1224065851,-1954.9766791041,-1789.4316472871 -gdb_110064,OCC1C(O)CCC1O,2.36861,1.37881,1.1718,3.3146,73.28,-0.2451,0.0476,0.2927,1160.3027,0.183829,-461.367083,-461.357944,-461.357,-461.401015,35.247,-1938.6501499421,-1951.578717869,-1963.4336178971,-1796.804878037 -gdb_110065,CC1(C)C(CO)C1C=O,1.86017,1.21546,0.91576,3.2421,81.25,-0.246,-0.0215,0.2245,1378.4394,0.179572,-424.223151,-424.212657,-424.211713,-424.258647,38.044,-1985.007377317,-1997.086298058,-2008.941198086,-1844.3995531601 -gdb_110066,CC1(C)C(CO)N1C=O,1.84357,1.44725,0.95596,4.4785,78.02,-0.2567,-0.004,0.2526,1300.9094,0.168212,-440.284682,-440.274401,-440.273457,-440.319999,36.842,-1875.014462252,-1886.3378621571,-1897.5997661801,-1740.6716879511 -gdb_110067,CC1(O)C(CO)C1C=O,1.74926,1.54054,1.0933,3.0102,74.31,-0.2454,-0.028,0.2175,1197.1312,0.156124,-460.151577,-460.141506,-460.140562,-460.186313,36.681,-1803.7608153021,-1814.3274393531,-1824.996347371,-1675.791022405 -gdb_110068,CCC1C(C=O)C1(C)C,1.6058,1.38928,0.94429,3.5036,88.44,-0.2392,-0.0157,0.2235,1410.9989,0.2029,-388.302926,-388.292169,-388.291225,-388.338632,39.362,-2171.4001406411,-2185.0917595121,-2198.13265155,-2017.8091552741 -gdb_110069,CCC1C(C=O)C1(C)O,1.60135,1.41623,0.94444,2.8061,81.54,-0.2402,-0.0182,0.222,1363.5394,0.179153,-424.22853,-424.218103,-424.217159,-424.263911,38.186,-1988.382748228,-2000.5037120721,-2012.3586121,-1847.7027605361 -gdb_110070,CCC1N(C=O)C1(C)C,2.09509,1.29683,1.01842,3.742,84.89,-0.2439,0.0102,0.2541,1322.8827,0.191526,-404.362101,-404.351573,-404.350629,-404.39718,38.334,-2059.928814372,-2072.874952551,-2085.3228485841,-1912.321754829 -gdb_110071,CCN1C(C=O)C1(C)C,1.77309,1.54576,1.10239,1.7471,85.73,-0.2273,-0.0325,0.1948,1260.5788,0.190866,-404.340009,-404.329498,-404.328553,-404.375019,38.567,-2046.065885544,-2059.022691376,-2071.4699599,-1898.41552788 -gdb_110072,COC1C(C=O)C1(C)C,1.67111,1.48067,1.00019,3.0776,82.08,-0.2378,-0.0165,0.2213,1317.3708,0.178949,-424.218343,-424.207858,-424.206914,-424.253632,37.71,-1981.9903140451,-1994.0748823671,-2005.929782395,-1841.252595525 -gdb_110073,COC1C(C=O)C1(C)O,1.661,1.50929,0.99999,2.0193,75.12,-0.2403,-0.0196,0.2207,1271.9995,0.155062,-460.142964,-460.132733,-460.131789,-460.178063,36.633,-1798.3560802851,-1808.822302896,-1819.4912109141,-1670.614073155 -gdb_110074,CCC1C(C#C)N1C=O,2.00863,1.37083,1.03801,3.7064,80.19,-0.2522,0.0009,0.2531,1241.8407,0.144773,-401.908419,-401.898741,-401.897796,-401.943262,34.562,-1775.924516062,-1785.849825915,-1795.925110419,-1654.9112879391 -gdb_110075,CCC1C(C#N)N1C=O,2.0458,1.38399,1.05434,5.6403,74.85,-0.271,-0.0175,0.2535,1208.0062,0.134376,-418.012653,-418.003315,-418.00237,-418.047361,32.549,-1692.728117824,-1701.977600484,-1711.459888983,-1578.0075499531 -gdb_110076,CCC1C(C=O)C1C#C,1.96942,1.24416,0.93494,3.0935,83.46,-0.2437,-0.0243,0.2195,1337.0455,0.156341,-385.858728,-385.84886,-385.847916,-385.893951,35.687,-1893.347137687,-1904.0424010831,-1914.711309101,-1766.1949890171 -gdb_110077,CCC1C(C=O)C1C#N,2.00736,1.24812,0.94492,4.2836,78.04,-0.2628,-0.0405,0.2223,1306.9245,0.146012,-401.964818,-401.955298,-401.954354,-401.999901,33.601,-1811.315396153,-1821.3398524281,-1831.415764441,-1690.4527701901 -gdb_110078,CCN1C(C=O)C1C#C,1.73797,1.49088,1.0135,2.6954,80.78,-0.2416,-0.0373,0.2043,1251.5174,0.144216,-401.88866,-401.878965,-401.878021,-401.923606,34.887,-1763.525565731,-1773.440207931,-1783.516119944,-1642.576971035 -gdb_110079,CCN1C(C=O)C1C#N,1.73978,1.51304,1.02199,3.0025,75.34,-0.2613,-0.0545,0.2068,1222.3156,0.133859,-417.992874,-417.983525,-417.982581,-418.027636,32.864,-1680.316617313,-1689.559197374,-1699.042113382,-1565.629934928 -gdb_110080,CNC1C(C=O)C1C#N,2.04299,1.3134,0.99643,4.9941,75.07,-0.2525,-0.0386,0.2139,1243.0506,0.134811,-418.001645,-417.992291,-417.991347,-418.036451,32.826,-1685.820498752,-1695.0599412681,-1704.542857276,-1571.161426763 -gdb_110081,COC1C(C=O)C1C#C,2.02778,1.34611,1.01471,3.9775,76.79,-0.2419,-0.0232,0.2187,1232.4508,0.132378,-421.770375,-421.760816,-421.759872,-421.805141,33.992,-1701.5716021611,-1710.6830328411,-1720.165948849,-1587.247619978 -gdb_110082,COC1C(C=O)C1C#N,2.06318,1.34898,1.02331,4.9262,71.5,-0.2619,-0.0395,0.2224,1205.2427,0.121995,-437.876319,-437.867074,-437.86613,-437.911042,31.941,-1619.4482443131,-1627.8675325661,-1636.757452569,-1511.47465321 -gdb_110083,NCC1C(C#N)N1C=N,2.08252,1.38685,1.06975,4.2264,75.67,-0.2561,-0.0039,0.2522,1187.4247,0.136128,-414.155068,-414.145762,-414.144818,-414.189573,32.935,-1621.21970222,-1630.488637659,-1639.971553667,-1506.011559856 -gdb_110084,OCC1C(C#C)N1C=O,1.82425,1.75945,1.37298,3.9264,72.7,-0.2517,0.0038,0.2556,1033.7149,0.12201,-437.831428,-437.822459,-437.821515,-437.865143,32.551,-1591.2787377941,-1599.871218531,-1608.761138534,-1482.6726176191 -gdb_110085,OCC1C(C#N)N1C=N,2.08383,1.42933,1.11183,5.1731,72.04,-0.2562,-0.0033,0.2529,1139.6799,0.123564,-434.034031,-434.024913,-434.023968,-434.06832,32.086,-1557.5388338821,-1566.0371882691,-1574.9264807631,-1448.9327137071 -gdb_110086,OCC1C(C#N)N1C=O,2.05547,1.43654,1.09811,6.3619,67.76,-0.2689,-0.0186,0.2503,1130.1738,0.111115,-453.931264,-453.922242,-453.921298,-453.965618,31.176,-1505.322554974,-1512.992597481,-1521.289521479,-1403.494787017 -gdb_110087,OCC1C(C=O)C1C#C,2.09637,1.23771,0.95735,2.3688,76.25,-0.2511,-0.0314,0.2197,1262.9306,0.133298,-421.779575,-421.770116,-421.769172,-421.814418,34.114,-1707.3446849611,-1716.5188665411,-1726.001782549,-1593.069020971 -gdb_110088,OCC1C(C=O)C1C#N,2.0975,1.24565,0.96124,3.0847,70.89,-0.2693,-0.0471,0.2221,1240.1926,0.122778,-437.884724,-437.875535,-437.874591,-437.919591,32.174,-1624.7224574581,-1633.176886215,-1642.066806218,-1516.839227651 -gdb_110089,CCC1C(C=O)C1C=O,1.73842,1.25604,0.84613,3.5407,79.22,-0.2537,-0.0418,0.2119,1406.0684,0.156568,-423.033934,-423.024136,-423.023192,-423.069479,34.536,-1866.6146267781,-1877.3531882951,-1888.022096313,-1739.4085123341 -gdb_110090,CCC1C(C=O)N1C=O,2.14099,1.37546,1.12014,4.6045,75.31,-0.253,-0.0483,0.2047,1187.8225,0.145114,-439.086808,-439.077277,-439.076333,-439.1215,33.303,-1751.1893663001,-1761.206292467,-1771.28220448,-1629.8253606461 -gdb_110091,CCN1C(C=O)C1C=O,1.66215,1.60581,1.08122,2.8688,76.01,-0.2466,-0.0637,0.1829,1207.2513,0.144587,-439.06529,-439.055681,-439.054737,-439.100284,33.678,-1737.686627638,-1747.654608103,-1757.730520116,-1616.512129702 -gdb_110092,COC1C(C=O)C1C=O,1.79795,1.34907,0.90891,4.0358,72.61,-0.2515,-0.0422,0.2093,1302.3254,0.132479,-458.947744,-458.938195,-458.937251,-458.983016,32.885,-1676.1963932191,-1685.31347148,-1694.796387488,-1561.9339069181 -gdb_110093,OCC1C(C=O)C1C=O,1.8044,1.33301,1.00476,4.9088,72.5,-0.2444,-0.0317,0.2127,1245.0319,0.133219,-458.954357,-458.94473,-458.943786,-458.98997,33.242,-1680.3461102361,-1689.4142427951,-1698.897158803,-1566.297604504 -gdb_110094,OCC1C(C=O)N1C=O,2.11713,1.44596,1.16525,4.3932,67.92,-0.2525,-0.0539,0.1986,1110.8002,0.121657,-475.006031,-474.996683,-474.995739,-475.040693,32.037,-1564.1678389581,-1572.5218662751,-1581.4117862781,-1455.899946134 -gdb_110095,CC1(C)C(CO)C1CO,2.14112,1.19351,0.97537,3.095,82.49,-0.2423,0.0603,0.3025,1359.1582,0.204642,-425.411029,-425.400591,-425.399646,-425.445673,39.489,-2102.5598933051,-2116.4510600381,-2129.4913245671,-1948.0464697081 -gdb_110096,CC1(O)C(CO)C1CO,1.69059,1.36412,0.94561,1.7766,75.28,-0.2443,0.0637,0.308,1338.5632,0.179674,-461.329956,-461.319084,-461.31814,-461.366076,39.372,-1915.3526232991,-1927.193718129,-1939.0486181571,-1774.8803410861 -gdb_110097,CCC1C(CC)C1(C)C,1.65099,1.26077,0.90867,0.1123,97.22,-0.2488,0.0785,0.3272,1534.1386,0.249694,-353.56249,-353.55076,-353.549815,-353.599226,43.304,-2470.2694996521,-2486.9053907511,-2502.3176393,-2290.838948683 -gdb_110098,CCC1C(CC)C1(C)O,1.68564,1.26355,0.90382,1.3779,89.79,-0.2378,0.0754,0.3132,1491.0816,0.226058,-389.488546,-389.477136,-389.476192,-389.524937,42.123,-2287.5357413071,-2302.5947022891,-2316.821586337,-2121.0036378331 -gdb_110099,CCC1C(CO)C1(C)C,1.76154,1.24357,0.92457,1.8924,89.85,-0.2505,0.0628,0.3133,1462.1055,0.226485,-389.484216,-389.472754,-389.47181,-389.521046,41.94,-2284.8186273371,-2299.8449578511,-2314.071841899,-2118.5620003141 -gdb_110100,CCC1C(CO)C1(C)O,1.77148,1.25309,0.92339,1.1833,82.59,-0.2434,0.06,0.3034,1414.9453,0.202642,-425.409749,-425.398547,-425.397603,-425.446433,40.854,-2101.756681785,-2115.1684316421,-2128.20932368,-1948.5233765481 -gdb_110101,CCC1C(OC)C1(C)C,1.75564,1.31545,0.96167,0.904,90.69,-0.2324,0.0783,0.3107,1440.5048,0.225795,-389.477961,-389.466488,-389.465544,-389.514234,41.617,-2280.893558542,-2295.9129864571,-2310.139870505,-2114.287409006 -gdb_110102,CCC1C(OC)C1(C)O,1.72532,1.37157,0.96513,1.8889,83.1,-0.2227,0.0724,0.2951,1389.0466,0.202305,-425.403232,-425.392137,-425.391193,-425.439233,40.351,-2097.6672056321,-2111.146098952,-2124.18699099,-1944.005311748 -gdb_110103,CCN1C(CO)C1(C)C,1.71605,1.34852,0.95418,1.3908,86.91,-0.216,0.0721,0.2881,1410.0091,0.214442,-405.520912,-405.509608,-405.508664,-405.557295,41.217,-2159.241526257,-2173.4778229401,-2187.111710983,-1999.081776678 -gdb_110104,COC1C(CO)C1(C)C,1.83319,1.30734,0.97337,1.6807,83.37,-0.2433,0.057,0.3004,1375.4934,0.202537,-425.399345,-425.388168,-425.387224,-425.435298,40.305,-2095.228078149,-2108.655515731,-2121.696407769,-1941.5360638331 -gdb_110105,COC1C(CO)C1(C)O,1.98501,1.2876,0.9922,0.9614,76.08,-0.2359,0.0689,0.3048,1309.8792,0.179201,-461.325426,-461.314728,-461.313784,-461.36061,38.999,-1912.5100075291,-1924.460288925,-1936.315188953,-1771.450376892 -gdb_110106,COC1C(OC)C1(C)C,1.82634,1.3926,1.01291,1.8912,84.62,-0.2183,0.0716,0.2899,1355.0022,0.201559,-425.388435,-425.377047,-425.376103,-425.425356,40.032,-2088.3819549591,-2101.676988142,-2114.71788018,-1935.297369355 -gdb_110107,COC1C(OC)C1(C)O,1.76365,1.50298,1.03492,0.2386,76.5,-0.2296,0.0747,0.3043,1284.53,0.17821,-461.314383,-461.303512,-461.302568,-461.349963,38.78,-1905.5804256421,-1917.422147981,-1929.277048009,-1764.769288569 -gdb_110108,CCC1C(C#C)N1CC,2.15759,1.21277,0.93679,1.1102,89.36,-0.2208,0.0354,0.2561,1393.8293,0.191484,-367.155959,-367.145383,-367.144439,-367.191841,38.674,-2067.2487068571,-2080.1653521131,-2092.613248146,-1920.4015607131 -gdb_110109,CCC1C(C#N)N1CC,1.82973,1.35514,0.96606,3.1394,84.09,-0.2447,0.0159,0.2606,1349.9695,0.181329,-383.262364,-383.252196,-383.251251,-383.297877,36.547,-1985.414630658,-1997.6981193331,-2009.552391852,-1844.7133076601 -gdb_110110,CCC1C(CC)C1C#C,2.13259,1.16724,0.91489,0.7473,92.35,-0.2373,0.0498,0.2871,1438.2645,0.203532,-351.122438,-351.111739,-351.110795,-351.158354,39.484,-2194.818149012,-2208.5467909141,-2221.587682952,-2041.614964207 -gdb_110111,CCC1C(CC)C1C#N,2.18507,1.1683,0.92376,4.0227,86.93,-0.2784,0.0319,0.3103,1409.3879,0.193377,-367.23135,-367.221017,-367.220072,-367.267155,37.291,-2114.5572378761,-2127.6263678191,-2140.073636343,-1967.6617735391 -gdb_110112,CCC1C(CO)C1C#C,2.20492,1.1869,0.93659,1.7122,84.94,-0.2476,0.04,0.2876,1360.565,0.180513,-387.044355,-387.034039,-387.033094,-387.079941,37.918,-2009.487130916,-2021.6783757681,-2033.532648287,-1869.1918062411 -gdb_110113,CCC1C(CO)C1C#N,2.24048,1.18136,0.93842,3.7786,79.56,-0.2735,0.0227,0.2961,1340.523,0.170169,-403.152147,-403.142125,-403.14118,-403.187761,35.875,-1928.5234097001,-1940.0099619451,-1951.271238459,-1794.6230292441 -gdb_110114,CCC1C(OC)C1C#C,2.11505,1.28814,0.99375,1.0313,85.88,-0.2278,0.0484,0.2762,1326.2049,0.179592,-387.035496,-387.025114,-387.02417,-387.070871,37.787,-2003.9280286851,-2016.077857943,-2027.932757971,-1863.5002996111 -gdb_110115,CCC1C(OC)C1C#N,2.16308,1.28885,1.00264,4.0198,80.54,-0.258,0.03,0.288,1298.9919,0.169392,-403.144236,-403.134202,-403.133258,-403.179547,35.626,-1923.559186001,-1935.0382081381,-1946.300112161,-1789.468670318 -gdb_110116,CCN1C(CO)C1C#C,1.79881,1.38639,0.9903,1.1463,82.48,-0.2267,0.0291,0.2558,1305.9594,0.168243,-403.075334,-403.065097,-403.064152,-403.110804,37.285,-1880.322560883,-1891.674198693,-1902.935475207,-1746.331819131 -gdb_110117,CCN1C(CO)C1C#N,1.92537,1.35096,0.99183,2.4156,76.64,-0.2489,0.0067,0.2556,1277.8143,0.157981,-419.181444,-419.171529,-419.170585,-419.217031,35.195,-1798.303369529,-1808.9678849841,-1819.636793002,-1670.763420297 -gdb_110118,CNC1C(CO)C1C#N,2.00574,1.32766,1.03434,3.5019,76.54,-0.2312,0.0165,0.2477,1251.051,0.158789,-419.186329,-419.176481,-419.175537,-419.22146,35.262,-1801.368750994,-1812.0753095521,-1822.74421757,-1673.542657658 -gdb_110119,CNC1C(NC)C1C#N,1.76868,1.43722,1.02865,4.0574,81.5,-0.2078,0.0237,0.2315,1282.9812,0.170003,-399.298303,-399.287911,-399.286967,-399.335069,36.546,-1859.362505265,-1870.616251671,-1881.878155694,-1725.824825011 -gdb_110120,CNC1C(OC)C1C#N,1.95443,1.4196,1.06443,4.2099,77.66,-0.2251,0.0261,0.2512,1239.0612,0.15805,-419.177895,-419.167934,-419.16699,-419.213219,34.999,-1796.076340088,-1806.711990129,-1817.380898147,-1668.371355989 -gdb_110121,COC1C(CO)C1C#C,2.17749,1.32214,1.02655,2.5637,78.45,-0.2377,0.0379,0.2756,1244.9999,0.156603,-422.957514,-422.947527,-422.946583,-422.992539,36.185,-1818.6603889981,-1829.280351314,-1839.949259332,-1691.127969874 -gdb_110122,COC1C(CO)C1C#N,2.22061,1.31691,1.03177,4.2013,73.11,-0.2659,0.0201,0.2861,1222.9738,0.14624,-439.065145,-439.055441,-439.054497,-439.100239,34.167,-1737.595638833,-1747.504005943,-1757.579917956,-1616.4838917971 -gdb_110123,COC1C(OC)C1C#C,2.14482,1.3791,1.04565,1.5642,79.67,-0.222,0.0471,0.2692,1245.4043,0.155496,-422.94255,-422.93242,-422.931476,-422.977643,36.123,-1809.270344322,-1819.800572851,-1830.469480869,-1681.78059581 -gdb_110124,COC1C(OC)C1C#N,2.18757,1.3799,1.05393,4.1458,74.41,-0.2508,0.0289,0.2797,1219.7095,0.145206,-439.051117,-439.04131,-439.040366,-439.086199,34.021,-1728.792942581,-1738.636676264,-1748.712588277,-1607.673665437 -gdb_110125,OCC1C(CO)C1C#C,2.237,1.20812,0.9499,0.9251,77.6,-0.2565,0.0316,0.2882,1290.902,0.157333,-422.965712,-422.955698,-422.954754,-423.001125,36.506,-1823.8047077801,-1834.407727353,-1845.076635371,-1696.5157621481 -gdb_110126,OCC1C(CO)C1C#N,2.26096,1.19026,0.94273,2.7256,72.33,-0.2804,0.0148,0.2952,1281.1478,0.14681,-439.072557,-439.062795,-439.061851,-439.108068,34.563,-1742.2467355411,-1752.1187071291,-1762.194619142,-1621.3966597581 -gdb_110127,CCC1C(C=O)N1CC,2.37226,1.17783,0.99266,1.4986,84.89,-0.2284,-0.0339,0.1945,1351.7151,0.191888,-404.334216,-404.323823,-404.322879,-404.369917,37.337,-2042.4307259071,-2055.4615778011,-2067.909473834,-1895.2139769621 -gdb_110128,CCC1C(CC)C1C=O,1.72629,1.2132,0.83042,3.4698,87.97,-0.2405,-0.0158,0.2247,1511.3786,0.203731,-388.29865,-388.287996,-388.287052,-388.33502,38.305,-2168.7169121571,-2182.4731644551,-2195.514056493,-2015.5425927661 -gdb_110129,CCC1C(CC)N1C=O,2.3057,1.13962,0.89437,3.7028,84.78,-0.2444,0.0102,0.2546,1425.7952,0.19254,-404.355502,-404.345145,-404.3442,-404.391069,37.114,-2055.7878824811,-2068.8413246991,-2081.288593223,-1908.4870473301 -gdb_110130,CCC1C(CO)C1C=O,1.85126,1.20424,0.85043,3.0721,80.48,-0.2483,-0.0275,0.2208,1435.5432,0.180502,-424.219007,-424.208643,-424.207699,-424.255126,36.931,-1982.406980021,-1994.5674769321,-2006.42237696,-1842.1900939711 -gdb_110131,CCC1C(CO)N1C=O,2.51608,1.14716,0.92698,4.6654,77.34,-0.2541,-0.0068,0.2473,1338.1593,0.170168,-440.281735,-440.272157,-440.271212,-440.316267,34.81,-1873.1651932291,-1884.929731961,-1896.191008475,-1738.329824363 -gdb_110132,CCC1C(OC)C1C=O,1.82608,1.32078,0.91516,3.0034,81.3,-0.2389,-0.0174,0.2215,1381.1716,0.179889,-424.21382,-424.203499,-424.202555,-424.249629,36.553,-1979.1520908381,-1991.3395706361,-2003.1944706641,-1838.7406769981 -gdb_110133,CCN1C(CO)C1C=O,1.9217,1.40282,1.08014,1.3134,78.17,-0.2304,-0.0394,0.1909,1235.4311,0.168546,-440.25304,-440.242947,-440.242002,-440.288097,36.083,-1855.158822474,-1866.6001940711,-1877.861470585,-1720.652895833 -gdb_110134,COC1C(CO)C1C=O,1.84257,1.32499,0.91562,3.1785,74.02,-0.2467,-0.0288,0.2179,1328.0498,0.156538,-460.133914,-460.123827,-460.122883,-460.169673,35.253,-1792.6771238351,-1803.2337077421,-1813.9026157601,-1665.3492726451 -gdb_110135,COC1C(OC)C1C=O,1.86285,1.40426,0.95659,2.5785,75.01,-0.2391,-0.0186,0.2205,1301.6432,0.155692,-460.123132,-460.113031,-460.112087,-460.158746,34.935,-1785.9113217971,-1796.459120578,-1807.128028596,-1658.492481802 -gdb_110136,OCC1C(CO)C1C=O,1.87446,1.34025,1.03816,4.8182,73.25,-0.2498,-0.0277,0.2222,1247.7942,0.157318,-460.140235,-460.130167,-460.129223,-460.175981,35.471,-1796.6436082241,-1807.212114802,-1817.88102282,-1669.3075994171 -gdb_110137,OCC1C(CO)N1C=O,1.99123,1.18403,0.8023,2.3861,70.92,-0.2655,-0.0149,0.2505,1401.668,0.145764,-476.199569,-476.189653,-476.188709,-476.235449,34.394,-1685.2720558861,-1695.046763579,-1705.122675592,-1564.3975072521 -gdb_110138,CCC1C(CC)C1CC,1.3825,1.38148,0.80632,0.037,96.83,-0.2564,0.0787,0.3351,1630.1518,0.250819,-353.558585,-353.547054,-353.54611,-353.595859,42.089,-2467.819077007,-2484.5798423971,-2499.992718455,-2288.7261258801 -gdb_110139,CCC1C(CC)C1CO,1.40799,1.38934,0.8168,1.8143,89.31,-0.254,0.0679,0.3219,1560.9733,0.227662,-389.479932,-389.468703,-389.467759,-389.51678,40.742,-2282.1303787811,-2297.3029188921,-2311.52980294,-2115.8850469201 -gdb_110140,CCC1C(CC)C1OC,1.99367,1.14641,0.85502,0.9875,90.45,-0.2336,0.076,0.3096,1531.5168,0.226886,-389.473898,-389.462634,-389.461689,-389.510783,40.384,-2278.3439894751,-2293.4945667711,-2307.72082331,-2112.1218754471 -gdb_110141,CCC1C(CO)C1CO,2.25588,1.08597,0.86448,3.1039,82.17,-0.2435,0.06,0.3035,1453.6759,0.205632,-425.406924,-425.396634,-425.39569,-425.442118,38.343,-2099.9839688601,-2113.9680069251,-2127.008898963,-1945.8156752131 -gdb_110142,CCC1C(CO)C1OC,2.18547,1.13621,0.88013,1.0625,83.34,-0.2352,0.0719,0.3071,1447.1172,0.203828,-425.396119,-425.385258,-425.384313,-425.432365,38.964,-2093.2037341151,-2106.8294645411,-2119.8697290701,-1939.6955799361 -gdb_110143,CCC1C(CO)N1CC,2.08353,1.12789,0.84742,2.6722,86.93,-0.2126,0.0661,0.2787,1501.6235,0.215537,-405.514325,-405.503296,-405.502351,-405.550807,39.939,-2155.1081244741,-2169.516986132,-2183.150246666,-1995.0104982861 -gdb_110144,CCC1C(OC)C1OC,1.95982,1.26775,0.92331,1.4812,83.78,-0.2262,0.0714,0.2975,1417.9054,0.202938,-425.384901,-425.373958,-425.373014,-425.421166,38.685,-2086.1643381531,-2099.7386128411,-2112.7795048791,-1932.6681066451 -gdb_110145,CCN1C(CO)C1CO,1.97013,1.16822,0.85268,1.0491,79.54,-0.2263,0.052,0.2782,1437.9883,0.191911,-441.434817,-441.423934,-441.42299,-441.471359,38.812,-1968.8829060531,-1981.605651028,-1994.053547061,-1821.937868505 -gdb_110146,COC1C(CO)C1CO,2.09961,1.19161,0.89944,2.4826,75.49,-0.2548,0.0486,0.3034,1367.1118,0.180774,-461.317682,-461.307159,-461.306215,-461.353688,37.396,-1907.6505778331,-1919.710673304,-1931.565573332,-1767.106759594 -gdb_110147,COC1C(CO)C1OC,2.0059,1.27318,0.93301,2.7316,76.4,-0.2351,0.0521,0.2872,1353.7623,0.179463,-461.306159,-461.295373,-461.294429,-461.342506,37.48,-1900.4197916261,-1912.31485223,-1924.169752258,-1760.089953956 -gdb_110148,COC1C(OC)C1OC,1.66079,1.6597,1.03732,1.174,77.11,-0.2333,0.0657,0.299,1281.8225,0.17913,-461.293494,-461.282862,-461.281917,-461.329337,36.919,-1892.4723901411,-1904.4640871311,-1916.3183596501,-1751.8262879351 -gdb_110149,OCC1C(CO)C1CO,1.48442,1.48379,0.90942,4.021,74.96,-0.258,0.0601,0.3181,1364.8952,0.181188,-461.320884,-461.310179,-461.309235,-461.357443,37.997,-1909.6598616511,-1921.6057504841,-1933.4606505121,-1769.4630558891 -gdb_110150,CCC1C(CC1=O)C#C,2.40293,1.1692,0.8467,1.978,83.11,-0.2419,-0.0241,0.2178,1379.2501,0.156474,-385.872475,-385.862884,-385.861939,-385.907316,35.232,-1901.9735039101,-1912.8425872991,-1923.510867808,-1774.5816468021 -gdb_110151,CCC1C(CC1=O)C#N,2.41163,1.17075,0.84948,2.2036,77.82,-0.2605,-0.0407,0.2198,1350.7463,0.146256,-401.9796,-401.970377,-401.969433,-402.014306,33.098,-1820.5912341911,-1830.8020606391,-1840.877972652,-1699.492037335 -gdb_110152,CCC1C(NC1=O)C#C,2.54663,1.15082,0.87697,3.123,79.83,-0.2477,0.0228,0.2705,1343.5085,0.145833,-401.941063,-401.931544,-401.930599,-401.975935,34.472,-1796.408919858,-1806.434003642,-1816.509288146,-1675.413889496 -gdb_110153,CCC1C(OC1=N)C#C,2.54379,1.16681,0.88287,2.2891,80.68,-0.2672,0.0087,0.2759,1339.6978,0.145907,-401.917509,-401.908249,-401.907304,-401.951941,33.872,-1781.6285728721,-1791.816181487,-1801.891465991,-1660.35743855 -gdb_110154,CCC1C(OC1=N)C#N,2.5491,1.17042,0.88591,3.126,75.26,-0.2897,-0.0131,0.2766,1311.5753,0.135462,-418.020799,-418.011878,-418.010934,-418.055059,31.899,-1697.8398061381,-1707.3509600511,-1716.8338760591,-1582.8381142351 -gdb_110155,CCC1C(OC1=O)C#C,2.58729,1.16522,0.88702,3.894,75.44,-0.2711,0.0035,0.2746,1318.2379,0.13391,-421.821655,-421.812541,-421.811597,-421.85603,32.831,-1733.7502636811,-1743.140935866,-1752.6238518741,-1619.180925479 -gdb_110156,CCC1C(OC1=O)C#N,2.58767,1.16991,0.88941,4.0578,70.19,-0.2949,-0.0184,0.2765,1290.6747,0.123469,-437.924071,-437.915302,-437.914357,-437.958259,30.857,-1649.4130540811,-1658.131036618,-1667.0203291121,-1541.103745663 -gdb_110157,CCN1C(CC1=O)C#C,1.91218,1.48209,0.9621,3.3672,80.2,-0.248,0.0237,0.2717,1264.4663,0.145951,-401.940704,-401.931255,-401.930311,-401.975805,33.9,-1796.183644127,-1806.2526535411,-1816.328565554,-1675.332313326 -gdb_110158,CCN1C(CC1=O)C#N,1.9204,1.48702,0.96374,3.019,75.09,-0.2678,0.0027,0.2706,1239.3253,0.13553,-418.045758,-418.036635,-418.035691,-418.080775,31.912,-1713.501803269,-1722.886200364,-1732.369116372,-1598.9751356791 -gdb_110159,CNC1C(CC1=O)C#N,2.49446,1.20407,0.86594,1.567,74.71,-0.2398,-0.0433,0.1965,1305.9737,0.134941,-418.012589,-418.003482,-418.002538,-418.047097,32.402,-1692.687957248,-1702.0823944871,-1711.565310495,-1577.841887577 -gdb_110160,CNC1C(NC1=N)C#N,2.62669,1.18824,0.88353,2.5689,76.62,-0.24,0.0037,0.2436,1295.8319,0.13643,-414.173206,-414.164152,-414.163208,-414.207364,32.607,-1632.601460462,-1642.028528169,-1651.511444177,-1517.175572475 -gdb_110161,CNC1C(OC1=N)C#C,2.63613,1.1985,0.90265,2.6718,77.66,-0.2365,0.0064,0.2429,1294.2172,0.13467,-417.949952,-417.940837,-417.939892,-417.984196,33.104,-1653.382676015,-1662.772093182,-1672.254381681,-1538.370943968 -gdb_110162,CNC1C(OC1=N)C#N,2.65011,1.20161,0.90593,2.8477,72.26,-0.2519,-0.0154,0.2365,1265.7667,0.124213,-434.052959,-434.044183,-434.043239,-434.087016,31.147,-1569.416324234,-1578.129286699,-1587.0192067021,-1460.664621971 -gdb_110163,CNC1C(OC1=O)C#C,2.6755,1.19788,0.90518,4.3585,72.38,-0.2431,0.001,0.2441,1273.8715,0.122664,-437.853512,-437.844539,-437.843595,-437.887698,32.078,-1605.1366465501,-1613.726617251,-1622.616537254,-1496.826083114 -gdb_110164,CNC1C(OC1=O)C#N,2.68525,1.20204,0.90774,4.0343,67.16,-0.2596,-0.0203,0.2393,1245.9751,0.112187,-453.955621,-453.946977,-453.946033,-453.989643,30.135,-1520.6067916871,-1528.514032596,-1536.810956594,-1418.570690742 -gdb_110165,COC1C(CC1=O)C#C,2.43415,1.23944,0.87496,1.5298,76.56,-0.2324,-0.0334,0.199,1305.4113,0.132448,-421.782622,-421.773222,-421.772278,-421.81734,33.681,-1709.2567048841,-1718.467909495,-1727.950825503,-1594.902602269 -gdb_110166,COC1C(CC1=O)C#N,2.4185,1.24749,0.87762,2.0826,71.4,-0.25,-0.0501,0.1999,1277.6009,0.122217,-437.889208,-437.88018,-437.879236,-437.923757,31.561,-1627.5362078141,-1636.0916655201,-1644.981585523,-1519.4534301451 -gdb_110167,COC1C(NC1=N)C#C,2.5719,1.22009,0.89146,1.7649,78.55,-0.2388,0.0243,0.2631,1296.1248,0.134041,-417.945218,-417.935893,-417.934948,-417.979566,33.801,-1650.4120484091,-1659.669688686,-1669.151977185,-1535.465577298 -gdb_110168,COC1C(NC1=N)C#N,2.56135,1.22719,0.89454,2.9629,73.17,-0.2573,0.0044,0.2617,1267.7436,0.123668,-434.05058,-434.041599,-434.040655,-434.08478,31.779,-1567.9234803231,-1576.5078034431,-1585.397723446,-1459.2615118471 -gdb_110169,COC1C(NC1=O)C#C,2.55627,1.22027,0.90185,2.3602,73.32,-0.2371,0.0166,0.2537,1273.6271,0.121873,-437.850778,-437.841494,-437.84055,-437.885411,32.847,-1603.421036944,-1611.8158523461,-1620.705772349,-1495.390970031 -gdb_110170,COC1C(OC1=N)C#C,2.56779,1.2376,0.9123,1.6267,74.18,-0.2587,0.0058,0.2646,1266.8281,0.12185,-437.827297,-437.818238,-437.817294,-437.861626,32.303,-1588.6864981151,-1597.222503042,-1606.112423045,-1480.4656684661 -gdb_110171,COC1C(OC1=N)C#N,2.5548,1.24504,0.91452,2.8382,68.84,-0.2769,-0.0162,0.2608,1240.0316,0.111356,-453.929898,-453.921162,-453.920218,-453.964102,30.363,-1504.4653776801,-1512.314887761,-1520.611811759,-1402.5434833731 -gdb_110172,COC1C(OC1=O)C#C,2.5661,1.24172,0.91349,3.3848,68.96,-0.258,-0.008,0.2499,1248.3203,0.109818,-457.729929,-457.721,-457.720056,-457.764269,31.288,-1539.8581402981,-1547.587168651,-1555.8840926491,-1438.3817773811 -gdb_110173,COC1C(OC1=O)C#N,2.53405,1.25273,0.91465,3.5766,63.81,-0.2784,-0.0281,0.2503,1222.6954,0.099317,-473.831638,-473.823029,-473.822085,-473.865865,29.358,-1455.0772818351,-1462.1179328151,-1469.8218608081,-1359.907384368 -gdb_110174,[NH3+]CC1C([N-]C1=O)C#N,1.63141,1.17042,1.00046,2.5312,74.45,-0.2741,-0.0251,0.249,1337.7658,0.119624,-434.087199,-434.075415,-434.074471,-434.125851,38.061,-1590.902232394,-1597.7276477871,-1606.6175677901,-1485.0339339861 -gdb_110175,OCC1C(CC1=O)C#C,2.69794,1.13736,0.85585,2.7354,75.84,-0.2549,-0.0367,0.2182,1314.529,0.13362,-421.794625,-421.785555,-421.784611,-421.828846,33.384,-1716.7886954111,-1726.2069779921,-1735.689894,-1602.1227208231 -gdb_110176,OCC1C(CC1=O)C#N,2.69317,1.1408,0.85851,2.5119,70.66,-0.2725,-0.053,0.2195,1286.1617,0.123343,-437.900788,-437.892074,-437.89113,-437.934861,31.298,-1634.8027620341,-1643.555257566,-1652.445177569,-1526.421290081 -gdb_110177,OCC1C(NC1=O)C#C,2.84163,1.1314,0.88332,3.9361,72.52,-0.2603,0.0152,0.2755,1278.0615,0.123064,-437.863042,-437.854119,-437.853175,-437.897071,32.528,-1611.1168073201,-1619.7381534711,-1628.6280734741,-1502.707724971 -gdb_110178,OCC1C(OC1=N)C#C,2.86258,1.14355,0.89413,2.583,73.59,-0.2691,0.0001,0.2692,1270.4413,0.123094,-437.84021,-437.831511,-437.830567,-437.873959,31.949,-1596.7895218321,-1605.551429999,-1614.441350002,-1488.2047369631 -gdb_110179,OCC1C(OC1=N)C#N,2.85149,1.1482,0.89662,2.5138,68.25,-0.2858,-0.0217,0.2641,1243.1513,0.112588,-453.942327,-453.933948,-453.933004,-453.975936,30.027,-1512.2646870411,-1520.338217835,-1528.635141833,-1409.969424879 -gdb_110180,OCC1C(OC1=O)C#C,2.82989,1.14999,0.89675,3.3919,68.3,-0.2801,-0.0063,0.2739,1252.848,0.110886,-457.742349,-457.733692,-457.732748,-457.776218,31.128,-1547.6518020781,-1555.551512879,-1563.848436877,-1445.879882422 -gdb_110181,OCC1C(OC1=O)C#N,2.80256,1.15621,0.89798,2.8522,63.15,-0.2995,-0.0268,0.2727,1227.026,0.10034,-473.843683,-473.83533,-473.834386,-473.877438,29.239,-1462.6356277401,-1469.836921024,-1477.540849017,-1367.169546025 -gdb_110182,CCC1C(CC1=O)C=O,2.36131,1.12671,0.80939,0.6518,78.62,-0.2537,-0.0328,0.2209,1408.1641,0.156407,-423.050745,-423.041171,-423.040227,-423.08611,34.023,-1877.1636805771,-1888.0428041101,-1898.7117121281,-1749.8446145131 -gdb_110183,CCC1C(NC1=O)C=O,2.69692,1.12552,0.89062,3.7567,74.16,-0.2537,-0.0396,0.214,1326.211,0.145947,-439.119751,-439.110364,-439.109419,-439.154664,33.119,-1771.8613952871,-1781.9686827501,-1792.0439672541,-1650.6360691221 -gdb_110184,CCC1C(OC1=N)C=O,2.68325,1.13975,0.89734,3.4783,74.83,-0.263,-0.0404,0.2226,1322.7839,0.145843,-439.093405,-439.084186,-439.083241,-439.1282,32.622,-1755.3290431731,-1765.541752148,-1775.617036652,-1634.029670946 -gdb_110185,CCC1C(OC1=O)C=O,2.41935,1.16859,0.85006,2.1948,69.96,-0.2739,-0.052,0.2219,1337.6303,0.133717,-458.999663,-458.990511,-458.989567,-459.034572,31.834,-1708.7760329901,-1718.1422323241,-1727.6251483321,-1594.2857609221 -gdb_110186,CCC1N(CC1=O)C=O,1.86484,1.4669,0.86457,2.6705,75.23,-0.2582,-0.0435,0.2147,1316.3739,0.145711,-439.114008,-439.104723,-439.103778,-439.148918,32.763,-1768.2576111001,-1778.428904481,-1788.504188985,-1647.030402408 -gdb_110187,CCN1C(CC1=O)C=O,2.0208,1.33889,0.89876,1.3926,75.3,-0.2509,-0.0433,0.2076,1304.9494,0.145783,-439.118981,-439.109527,-439.108583,-439.154671,32.863,-1771.3782133571,-1781.4434577171,-1791.51936973,-1650.640461685 -gdb_110188,CNC1C(OC1=N)C=O,2.40829,1.23099,0.87558,0.5999,71.65,-0.2427,-0.0494,0.1933,1302.9534,0.134277,-455.127765,-455.118535,-455.117591,-455.162877,32.155,-1628.2860810691,-1637.602707192,-1647.0856232,-1513.563003162 -gdb_110189,CNC1C(OC1=O)C=O,2.43598,1.22436,0.87348,2.4164,66.73,-0.2499,-0.0547,0.1952,1286.7731,0.122241,-475.0312,-475.0221,-475.021156,-475.06627,31.158,-1579.9616129791,-1588.471262528,-1597.361182531,-1471.949743827 -gdb_110190,COC1C(CC1=O)C=O,2.50674,1.20451,0.88938,1.8346,71.69,-0.2376,-0.0361,0.2015,1289.9475,0.132533,-458.962077,-458.952723,-458.951779,-458.99724,32.332,-1685.1904797161,-1694.4299222321,-1703.91283824,-1570.859594934 -gdb_110191,COC1C(NC1=N)C=O,2.45707,1.2076,0.85828,2.0388,73.39,-0.2489,-0.0392,0.2097,1315.0225,0.133947,-455.123582,-455.114278,-455.113334,-455.158472,32.639,-1625.661210922,-1634.9314013791,-1644.4143173871,-1510.798826017 -gdb_110192,COC1C(NC1=O)C=O,2.65581,1.19249,0.90719,2.7114,67.94,-0.2438,-0.0422,0.2016,1262.466,0.121852,-475.029688,-475.020447,-475.019503,-475.064625,31.621,-1579.0128193711,-1587.4339901511,-1596.323910154,-1470.917491522 -gdb_110193,COC1C(OC1=N)C=O,2.39449,1.24983,0.87822,1.3402,68.62,-0.2667,-0.0502,0.2165,1282.9732,0.121539,-475.004405,-474.99527,-474.994326,-475.03944,31.334,-1563.1475093241,-1571.635196058,-1580.5251160611,-1455.1136773571 -gdb_110194,OCC1C(CC1=O)C=O,2.63238,1.0953,0.81612,1.6534,71.39,-0.2645,-0.0425,0.2221,1345.1553,0.133575,-458.972526,-458.963476,-458.962531,-459.007219,32.205,-1691.7473212571,-1701.177526509,-1710.659815008,-1577.121507245 -gdb_110195,OCC1C(NC1=O)C=O,2.94308,1.11318,0.89257,3.5501,67.07,-0.267,-0.0453,0.2217,1263.1925,0.12288,-475.041654,-475.032688,-475.031744,-475.076207,31.42,-1586.521592065,-1595.11532782,-1604.005247823,-1478.18530076 -gdb_110196,OCC1C(OC1=N)C=O,2.96363,1.1286,0.90738,2.6302,67.83,-0.2696,-0.0467,0.2228,1252.5419,0.12292,-475.016112,-475.00741,-475.006466,-475.050336,30.761,-1570.4937571871,-1579.253155318,-1588.143075321,-1461.9510154211 -gdb_110197,OCC1C(OC1=O)C=O,2.91635,1.14057,0.91585,3.9792,62.82,-0.2787,-0.0527,0.226,1231.2621,0.110707,-494.91779,-494.90911,-494.908166,-494.952214,29.955,-1521.0667557841,-1528.951406369,-1537.2483303671,-1419.3870799511 -gdb_110198,OCC1N(CC1=O)C=O,2.39651,1.29377,0.98076,2.1008,67.63,-0.2662,-0.0465,0.2197,1193.7816,0.122485,-475.035114,-475.02625,-475.025306,-475.069422,31.209,-1582.4176832051,-1591.075424878,-1599.965344881,-1473.927652195 -gdb_110199,CC12CC(C)(C1)C2CO,2.12779,1.48708,1.04455,1.3784,87.16,-0.2609,0.074,0.3349,1262.8488,0.204608,-388.248387,-388.238596,-388.237652,-388.282605,37.559,-2137.17642729,-2151.4742198551,-2164.515111893,-1982.6517085311 -gdb_110200,CC12CC(C)(O1)C2CO,2.23899,1.52726,1.08359,1.3378,79.75,-0.2282,0.0727,0.3009,1200.417,0.179906,-424.1713,-424.161596,-424.160652,-424.205358,36.668,-1952.470408158,-1965.045061009,-1976.8999610371,-1810.960226059 -gdb_110201,CC12CC(O)(C1)C2CO,2.27905,1.47541,1.06797,3.087,79.09,-0.2508,0.0687,0.3194,1201.2674,0.181787,-424.177699,-424.168453,-424.167509,-424.211271,35.947,-1956.4858382491,-1969.347890222,-1981.20279025,-1814.670686776 -gdb_110202,CCC1C2(C)CC1(C)C2,2.02093,1.47966,1.02378,0.1083,94.13,-0.2763,0.0863,0.3626,1332.0493,0.228085,-352.327825,-352.317848,-352.316903,-352.362076,38.841,-2323.3577200811,-2339.3165289691,-2353.542785508,-2155.7387710191 -gdb_110203,CCC1C2(C)CC1(C)O2,2.10565,1.46376,1.03214,1.8001,86.64,-0.2252,0.0823,0.3075,1295.0387,0.203228,-388.248142,-388.238146,-388.237202,-388.282655,38.028,-2137.022687585,-2151.1918408051,-2164.232732843,-1982.683083981 -gdb_110204,CCC1C2(C)CC1(O)C2,2.03843,1.50359,1.03583,1.2551,86.46,-0.2529,0.0811,0.334,1277.0461,0.204575,-388.254968,-388.245265,-388.244321,-388.289065,37.661,-2141.3060640191,-2155.6590773761,-2168.699969414,-1986.7054166711 -gdb_110205,CCC1C2(O)CC1(O)C2,2.15125,1.50543,1.05792,2.3833,79.01,-0.2436,0.0698,0.3135,1216.8908,0.181153,-424.179337,-424.169956,-424.169011,-424.21311,36.427,-1957.513697991,-1970.2910362491,-1982.1453087681,-1815.824675827 -gdb_110206,COC1C2(C)CC1(C)C2,2.01197,1.6283,1.08071,0.9793,87.56,-0.2409,0.0867,0.3276,1248.634,0.204154,-388.248094,-388.238291,-388.237347,-388.28228,37.207,-2136.992567153,-2151.2828296101,-2164.323721648,-1982.4477681061 -gdb_110207,COC1C2(C)CC1(C)O2,2.07979,1.603,1.0855,1.609,80.27,-0.2299,0.0804,0.3103,1216.2769,0.179318,-424.167285,-424.15752,-424.156576,-424.201527,36.363,-1949.9509595231,-1962.4873343251,-1974.342234353,-1808.55623908 -gdb_110208,COC1C2(C)CC1(O)C2,2.12911,1.62821,1.10609,1.1657,79.92,-0.2428,0.078,0.3208,1186.3936,0.180784,-424.175353,-424.165885,-424.164941,-424.209151,35.962,-1955.013702135,-1967.7364471101,-1979.591347138,-1813.3403676961 -gdb_110209,COC1C2(O)CC1(O)C2,2.16893,1.63321,1.1139,1.2026,72.07,-0.2458,0.0681,0.3139,1136.0159,0.157286,-460.099246,-460.090105,-460.089161,-460.132805,34.731,-1770.9226418231,-1782.072849244,-1792.741757262,-1642.214270833 -gdb_110210,OCC1C2(O)CC1(O)C2,2.29355,1.50088,1.07983,4.1869,71.52,-0.2519,0.0597,0.3116,1146.8387,0.158308,-460.10089,-460.091976,-460.091032,-460.134147,34.729,-1771.9542666191,-1783.246918583,-1793.915826601,-1643.056387911 -gdb_110211,CC12CCC1(C)C2CO,2.2358,1.308,1.12578,1.4798,87.02,-0.2339,0.0747,0.3086,1258.9723,0.204223,-388.266144,-388.255957,-388.255012,-388.300797,38.185,-2148.3191046031,-2162.3684036041,-2175.408668133,-1994.0673522591 -gdb_110212,CC12CCC1(O)C2CO,2.4028,1.3767,1.14974,2.2907,79.4,-0.223,0.0588,0.2818,1184.955,0.181788,-424.195748,-424.186399,-424.185455,-424.229363,35.974,-1967.8117481901,-1980.6091667361,-1992.464066764,-1826.023579604 -gdb_110213,CC12COC1(C)C2CO,2.28249,1.33942,1.11646,1.773,79.43,-0.2246,0.0702,0.2948,1216.9518,0.180194,-424.185048,-424.175056,-424.174112,-424.219676,36.717,-1961.0974018901,-1973.491332149,-1985.346232177,-1819.944899921 -gdb_110214,CC12OCC1(O)C2CO,2.51747,1.3723,1.14337,2.191,72.27,-0.2189,0.0526,0.2715,1146.2999,0.157784,-460.111978,-460.102932,-460.101988,-460.145312,34.446,-1778.9120864111,-1790.121907187,-1800.790815205,-1650.0625258961 -gdb_110215,CCC1C2(C)CCC12C,2.04309,1.26745,1.176,0.2201,93.71,-0.2309,0.0842,0.3151,1322.9348,0.227809,-352.347195,-352.336852,-352.335908,-352.38197,39.396,-2335.512569411,-2351.2417100051,-2365.468594053,-2168.2224350651 -gdb_110216,CCC1C2(C)CCC12O,2.09628,1.26542,1.1869,1.1758,86.38,-0.233,0.0723,0.3053,1278.1091,0.204211,-388.270692,-388.260585,-388.25964,-388.305285,38.267,-2151.1730155351,-2165.2725152561,-2178.312779785,-1996.8836126511 -gdb_110217,CCC1C2(C)COC12C,2.11042,1.28647,1.17316,1.6449,86.62,-0.2228,0.0832,0.306,1285.1503,0.203763,-388.266898,-388.256734,-388.255789,-388.301695,37.888,-2148.7922463891,-2162.8559780971,-2175.896242626,-1994.6308553411 -gdb_110218,CCC1C2(O)COC12C,2.1736,1.3194,1.18824,1.9923,79.16,-0.2234,0.0661,0.2895,1225.0815,0.180089,-424.188499,-424.178627,-424.177683,-424.22297,36.737,-1963.262935449,-1975.732166788,-1987.5870668161,-1822.011914567 -gdb_110219,CCC1C2(O)CCC12O,2.09421,1.29017,1.18989,1.2072,78.94,-0.2227,0.0654,0.288,1230.3839,0.180558,-424.193055,-424.183252,-424.182308,-424.227433,37.051,-1966.1218664531,-1978.634395913,-1990.489295941,-1824.812487234 -gdb_110220,COC1C2(C)CCC12C,2.06367,1.37651,1.25313,1.13,86.94,-0.2275,0.0845,0.312,1233.2031,0.203852,-388.263688,-388.253556,-388.252612,-388.298127,37.801,-2146.7779424991,-2160.8617544951,-2173.902646533,-1992.3919032291 -gdb_110221,COC1C2(C)CCC12O,2.11662,1.37472,1.26524,1.545,79.6,-0.2288,0.0687,0.2975,1187.9261,0.180029,-424.186442,-424.176449,-424.175504,-424.221001,36.75,-1961.9721494361,-1974.365452186,-1986.219724705,-1820.7763493461 -gdb_110222,COC1C2(C)COC12C,2.15079,1.44454,1.27211,1.6338,79.66,-0.2177,0.0766,0.2943,1174.1954,0.179758,-424.180128,-424.170166,-424.169222,-424.214714,36.27,-1958.0100576101,-1970.4228131391,-1982.277713167,-1816.831200263 -gdb_110223,COC1C2(O)CCC12O,2.13304,1.38988,1.26909,2.4836,72.18,-0.2292,0.0646,0.2938,1141.9211,0.156297,-460.106744,-460.096974,-460.09603,-460.141066,35.666,-1775.6277043051,-1786.383208565,-1797.052116583,-1647.3981226821 -gdb_110224,COC1C2(O)COC12C,2.1864,1.40306,1.25198,2.8846,72.64,-0.2275,0.0599,0.2874,1150.6825,0.155915,-460.098931,-460.089213,-460.088268,-460.133319,35.172,-1770.7249764881,-1781.513111216,-1792.181391725,-1642.536810459 -gdb_110225,OCC1C2(O)CCC12O,2.12558,1.29213,1.18859,1.2724,71.64,-0.224,0.066,0.2899,1176.1591,0.157159,-460.111988,-460.102356,-460.101412,-460.146287,35.833,-1778.9183615011,-1789.760462003,-1800.429370021,-1650.674347171 -gdb_110226,CC12CC(=O)C1C2CO,1.96276,1.51335,1.01721,3.1153,76.72,-0.2426,-0.0139,0.2286,1222.8109,0.15786,-423.015714,-423.006642,-423.005697,-423.049702,34.005,-1855.1814127981,-1866.375545849,-1877.043826358,-1726.9982668411 -gdb_110227,CC12CC(=O)N1C2CO,2.17951,1.56581,1.08552,3.9926,72.29,-0.2501,-0.0158,0.2342,1150.0893,0.1461,-439.06537,-439.056415,-439.055471,-439.099249,33.189,-1737.736828358,-1748.1151997091,-1758.1911117221,-1615.862657887 -gdb_110228,CC12NC(=O)C1C2CO,2.08846,1.56544,1.05508,3.5478,72.55,-0.245,0.0034,0.2484,1168.7895,0.146977,-439.07667,-439.067817,-439.066872,-439.110463,33.097,-1744.827680058,-1755.270057327,-1765.345341831,-1622.899543813 -gdb_110229,CC12OC(=N)C1C2CO,2.1222,1.55682,1.06235,2.8434,73.99,-0.2558,0.0138,0.2695,1169.8267,0.146506,-439.05669,-439.047794,-439.04685,-439.090651,33.096,-1732.290050238,-1742.7054446201,-1752.781356633,-1610.467335505 -gdb_110230,CC12OC(=O)C1C2CO,2.133,1.53575,1.05325,3.8078,68.81,-0.2647,-0.0039,0.2608,1159.3516,0.134413,-458.959854,-458.95111,-458.950166,-458.993606,32.136,-1683.7955272091,-1693.4177502151,-1702.9006662231,-1568.579227228 -gdb_110231,CCC1C2C(=N)OC12C,2.09465,1.5263,1.04799,2.979,81.45,-0.254,0.0226,0.2766,1234.3866,0.169747,-403.136057,-403.126863,-403.125919,-403.170157,34.487,-1918.42678989,-1930.4329195871,-1941.69482361,-1783.5763608081 -gdb_110232,CCC1C2C(=O)CC12C,1.94595,1.49985,1.01286,3.4826,84.1,-0.2352,-0.0055,0.2297,1279.7817,0.181115,-387.095187,-387.085816,-387.084872,-387.129421,35.37,-2041.3846684041,-2054.1689092611,-2066.023809289,-1900.240951561 -gdb_110233,CCC1C2C(=O)CC12O,1.95867,1.52332,1.01802,2.4255,76.94,-0.2376,-0.0086,0.229,1228.071,0.157481,-423.017638,-423.008616,-423.007672,-423.051581,34.145,-1856.388740114,-1867.6142486151,-1878.2831566331,-1728.1773562521 -gdb_110234,CCC1C2C(=O)NC12C,2.04704,1.54321,1.04126,3.9231,79.96,-0.2399,0.012,0.2519,1232.1342,0.17011,-403.156231,-403.147045,-403.1461,-403.190291,34.544,-1931.0861564561,-1943.0973062251,-1954.358582739,-1796.2106270141 -gdb_110235,CCC1C2C(=O)OC12C,2.11183,1.52388,1.04878,4.3562,76.16,-0.2682,0.0048,0.273,1215.382,0.157707,-423.039913,-423.030883,-423.029939,-423.073902,33.473,-1870.3665030891,-1881.5869915181,-1892.2558995361,-1742.183984641 -gdb_110236,CCC1N2C(=O)CC12C,2.14689,1.55336,1.07929,4.0528,79.6,-0.24,-0.0058,0.2342,1205.0909,0.16931,-403.145403,-403.136107,-403.135163,-403.1796,34.637,-1924.291489004,-1936.233612783,-1947.495516806,-1789.501928295 -gdb_110237,CCN1C2C(=O)CC12C,1.94585,1.61322,1.05756,2.6695,80.96,-0.2266,-0.0175,0.2092,1223.2785,0.168867,-403.128982,-403.119695,-403.118751,-403.163359,34.693,-1913.987163715,-1925.934935075,-1937.196839098,-1779.310554626 -gdb_110238,COC1C2C(=N)OC12C,2.11938,1.67641,1.11241,2.9145,74.94,-0.2527,0.0203,0.2729,1146.6015,0.145685,-439.047195,-439.038242,-439.037297,-439.080977,32.846,-1726.331852283,-1736.711478652,-1746.786763156,-1604.396813439 -gdb_110239,COC1C2C(=O)CC12C,1.96316,1.66919,1.0866,3.3301,77.5,-0.2352,-0.0049,0.2303,1181.3091,0.157056,-423.011615,-423.002451,-423.001507,-423.045648,33.774,-1852.6092534071,-1863.74565563,-1874.414563648,-1724.4543453551 -gdb_110240,COC1C2C(=O)CC12O,1.99043,1.69221,1.09592,3.5177,69.79,-0.2404,-0.0105,0.23,1128.0214,0.133097,-458.931756,-458.922743,-458.921799,-458.965742,32.79,-1666.1637793271,-1675.617202412,-1685.10011842,-1551.094316452 -gdb_110241,COC1C2C(=O)NC12C,2.10102,1.69451,1.1167,3.7194,73.3,-0.2433,0.0094,0.2527,1136.7896,0.1462,-439.071031,-439.062104,-439.06116,-439.104723,32.862,-1741.2891568071,-1751.68509841,-1761.761010423,-1619.297642153 -gdb_110242,COC1C2C(=O)OC12C,2.13514,1.66585,1.10935,4.6309,69.8,-0.2669,0.0028,0.2697,1131.1094,0.133619,-458.950848,-458.942056,-458.941112,-458.984561,31.843,-1678.1441811551,-1687.7362837291,-1697.219199737,-1562.9034083231 -gdb_110243,OCC1C2C(=O)CC12O,1.98743,1.52878,1.02053,3.1405,69.66,-0.2418,-0.0156,0.2262,1172.1394,0.134029,-458.936499,-458.927661,-458.926717,-458.970311,32.945,-1669.1400545141,-1678.7032916741,-1688.186207682,-1553.961405073 -gdb_110244,CC1C2C(CO)C1C2=O,2.27902,1.31747,0.95291,3.1112,76.72,-0.2395,0.0108,0.2502,1259.4616,0.158286,-422.972106,-422.963022,-422.962078,-423.006892,33.423,-1827.8170003261,-1839.0036032691,-1849.6725112871,-1700.1346065511 -gdb_110245,CCC1C2C(C)C1C2=O,2.25167,1.32587,0.95816,3.3016,83.93,-0.2339,0.0155,0.2495,1310.1305,0.181696,-387.051552,-387.04221,-387.041266,-387.08638,34.712,-2014.0033131891,-2026.8057518071,-2038.660651835,-1873.2323366921 -gdb_110246,CCC1C2C(O)C1C2=O,2.47198,1.32604,1.01279,2.8681,76.53,-0.2373,0.0042,0.2414,1224.2681,0.158314,-422.98221,-422.973416,-422.972472,-423.015766,33.358,-1834.1573512621,-1845.525931815,-1856.194839833,-1705.703121417 -gdb_110247,CCC1C2N(C)C1C2=O,3.0644,1.15179,0.98437,2.1951,81.33,-0.2432,0.0043,0.2475,1291.2228,0.169538,-403.092704,-403.083647,-403.082703,-403.126534,33.921,-1891.2223922131,-1903.314490643,-1914.576394666,-1756.202535701 -gdb_110248,CCN1C2C(C)C1C2=O,2.11563,1.55111,1.05136,2.1635,81.27,-0.2428,0.005,0.2478,1220.9612,0.1695,-403.095501,-403.086465,-403.085521,-403.129279,33.98,-1892.9775348861,-1905.082811005,-1916.344715028,-1757.925047906 -gdb_110249,CCN1C2C(O)C1C2=O,2.12284,1.59081,1.0662,1.951,73.52,-0.2451,-0.0106,0.2346,1160.6069,0.14643,-439.022171,-439.013708,-439.012764,-439.055405,32.199,-1710.6290670671,-1721.316172846,-1731.392084859,-1588.350153291 -gdb_110250,CN1C2C(CO)C1C2=O,3.10051,1.15195,0.98406,1.9535,73.98,-0.2461,-0.0019,0.2442,1233.2971,0.146259,-439.012646,-439.003839,-439.002895,-439.046286,32.636,-1704.6520438421,-1715.1232865251,-1725.199198538,-1582.62789872 -gdb_110251,COC1C2C(C)C1C2=O,2.58523,1.36244,1.0421,2.885,77.03,-0.237,0.0044,0.2415,1196.9272,0.157928,-422.973912,-422.965083,-422.964138,-423.007399,32.952,-1828.9502815801,-1840.296899318,-1850.965179827,-1700.4527536141 -gdb_110252,COC1C2C(O)C1C2=O,2.82349,1.36023,1.0716,3.364,69.18,-0.2382,-0.0084,0.2298,1131.5013,0.134998,-458.905111,-458.896917,-458.895972,-458.937949,31.082,-1649.4438020221,-1659.411154978,-1668.893443477,-1533.6539588151 -gdb_110253,COC1C2N(C)C1C2=O,3.24433,1.2062,1.02663,2.0889,74.61,-0.2439,-0.0023,0.2415,1209.4317,0.14542,-439.002909,-438.994092,-438.993148,-439.036524,32.321,-1698.541988709,-1709.0069563021,-1719.082868315,-1576.502155862 -gdb_110254,OCC1C2C(O)C1C2=O,2.49737,1.32505,0.97845,4.0965,69.2,-0.2381,0.0032,0.2413,1190.4141,0.134593,-458.901719,-458.893061,-458.892117,-458.936241,32.086,-1647.3152914941,-1656.991480274,-1666.474396282,-1532.5821734431 -gdb_110255,CC1C2C(C)C1C2CO,3.01339,1.04902,0.90406,1.2931,87.39,-0.2595,0.0774,0.3369,1408.5169,0.205167,-388.223192,-388.21323,-388.212286,-388.258735,36.925,-2121.366338035,-2135.5568265611,-2148.597718599,-1967.6730687011 -gdb_110256,CC1C2C(O)C1C2CO,3.12797,1.05123,0.9148,1.4413,79.78,-0.2528,0.0743,0.3271,1345.6623,0.181941,-424.157445,-424.148098,-424.147154,-424.191421,35.643,-1943.7762709631,-1956.574944527,-1968.429844555,-1802.214633126 -gdb_110257,CCC1C2C(C)C1C2C,1.88968,1.43744,0.92716,0.0183,94.54,-0.2799,0.1002,0.3801,1413.9757,0.228624,-352.303767,-352.293696,-352.292752,-352.339458,38.237,-2308.261108559,-2324.1609316011,-2338.387815649,-2141.545772457 -gdb_110258,CCC1C2C(C)C1C2O,1.9171,1.45273,0.93897,1.6911,86.59,-0.2475,0.0763,0.3238,1352.2736,0.204933,-388.231576,-388.221739,-388.220794,-388.267036,37.106,-2126.6273734911,-2140.8963006421,-2153.936565171,-1972.8820209101 -gdb_110259,CCC1C2C(O)C1C2O,2.13741,1.41503,0.99117,1.49,79.15,-0.2471,0.0699,0.3171,1266.7685,0.181556,-424.163066,-424.153737,-424.152793,-424.197035,35.773,-1947.3034990521,-1960.113467778,-1971.968367806,-1805.7374686521 -gdb_110260,CCC1C2C(O)C1N2C,2.75133,1.19321,0.96915,1.9184,84.52,-0.2123,0.0698,0.2822,1332.5832,0.192752,-404.261619,-404.251919,-404.250975,-404.296124,36.551,-1996.8754550341,-2010.3411706651,-2022.789066698,-1848.9082053251 -gdb_110261,CCN1C2C(C)C1C2O,2.02119,1.55331,1.01713,1.9486,84.49,-0.1978,0.073,0.2708,1271.255,0.19259,-404.265953,-404.256401,-404.255457,-404.300189,36.534,-1999.5950790401,-2013.153666003,-2025.601562036,-1851.45902941 -gdb_110262,CCN1C2C(O)C1C2O,2.03694,1.59841,1.03831,2.4793,76.54,-0.2166,0.0659,0.2824,1204.6754,0.16987,-440.196549,-440.187677,-440.186733,-440.230028,34.421,-1819.710211555,-1831.917771641,-1843.179675664,-1684.214075712 -gdb_110263,CN1C2C(O)C1C2CO,2.84454,1.15556,0.91626,3.3578,76.58,-0.2244,0.0705,0.2948,1300.6553,0.169914,-440.184128,-440.175082,-440.174138,-440.218925,34.32,-1811.915922266,-1824.014295786,-1835.276199809,-1677.246843285 -gdb_110264,COC1C2C(C)C1C2C,2.18098,1.44773,1.00907,1.151,87.67,-0.2427,0.0963,0.339,1301.1732,0.204891,-388.228838,-388.219182,-388.218237,-388.263044,36.526,-2124.909253849,-2139.291760129,-2152.332024658,-1970.377004982 -gdb_110265,COC1C2C(C)C1C2O,2.17599,1.49465,1.02531,1.9706,80.04,-0.2401,0.078,0.318,1237.9669,0.181498,-424.157093,-424.147812,-424.146867,-424.190899,35.168,-1943.555387795,-1956.395476953,-1968.249749472,-1801.887073428 -gdb_110266,COC1C2C(C)C1N2C,2.77965,1.2538,0.99933,0.842,84.82,-0.2125,0.0874,0.2999,1297.3385,0.192517,-404.253175,-404.243572,-404.242628,-404.287373,35.967,-1991.5767690381,-2005.1033530421,-2017.551249075,-1843.4168740661 -gdb_110267,COC1C2C(O)C1C2O,2.36938,1.47907,1.05333,2.743,72.04,-0.2404,0.0722,0.3126,1170.5336,0.158773,-460.090093,-460.081499,-460.080554,-460.123152,33.172,-1765.1790519461,-1776.6725067901,-1787.3407872991,-1636.1569264561 -gdb_110268,COC1C2C(O)C1N2C,3.03637,1.25627,1.02774,1.7289,76.81,-0.2178,0.0733,0.2911,1231.5403,0.169917,-440.187347,-440.178415,-440.17747,-440.220831,33.947,-1813.9358737371,-1826.105783283,-1837.367059797,-1678.442875439 -gdb_110269,OCC1C2C(O)C1C2O,2.10193,1.45099,0.9642,2.527,71.84,-0.248,0.069,0.317,1227.9664,0.158082,-460.083713,-460.074644,-460.0737,-460.117975,34.406,-1761.1755445261,-1772.3709325951,-1783.039840613,-1632.9083123631 -gdb_110270,CC1C2C(CO)C(=O)N12,2.51192,1.36077,1.22232,3.6835,71.46,-0.2488,-0.0204,0.2284,1110.8562,0.14714,-439.058227,-439.049522,-439.048578,-439.091738,32.296,-1733.2545315711,-1743.7897801721,-1753.8656921851,-1611.1494377881 -gdb_110271,CC1C2C1C(=O)C2CO,3.00018,1.18135,1.05501,4.095,76.34,-0.2464,-0.0195,0.2268,1218.0385,0.158909,-423.015227,-423.006522,-423.005578,-423.048576,32.945,-1854.8758159151,-1866.3002447691,-1876.9691527871,-1726.2916917071 -gdb_110272,CC1C2N1C(CO)C2=O,2.66316,1.37536,1.15648,3.7989,72.75,-0.2424,-0.0274,0.215,1128.9707,0.146693,-439.050918,-439.042224,-439.04128,-439.084326,32.397,-1728.6680682901,-1739.21021949,-1749.286131503,-1606.49834108 -gdb_110273,CCC1C2C(C)C2C1=O,2.07032,1.40043,1.10273,3.1226,83.27,-0.2335,-0.0092,0.2243,1243.5136,0.181553,-387.087776,-387.078452,-387.077508,-387.122137,34.9,-2036.7341992051,-2049.5479329851,-2061.402833013,-1895.6701760051 -gdb_110274,CCC1C2C(C)N2C1=O,2.42412,1.34016,1.18357,3.7824,78.78,-0.2396,-0.0086,0.231,1183.7316,0.170182,-403.136951,-403.127831,-403.126887,-403.17088,33.953,-1918.9877829361,-1931.0403482991,-1942.302252322,-1784.0300498151 -gdb_110275,CCC1C2C(N2C)C1=O,2.89149,1.20038,1.0541,2.2922,80.16,-0.2259,-0.0207,0.2052,1249.0429,0.169567,-403.119765,-403.110558,-403.109614,-403.153807,34.068,-1908.203413262,-1920.2013853421,-1931.463289365,-1773.316588658 -gdb_110276,CCC1C2C(O)C2C1=O,2.33611,1.41729,1.16586,2.8394,76.02,-0.2354,-0.0109,0.2245,1156.8722,0.158057,-423.014988,-423.00603,-423.005085,-423.048728,33.566,-1854.7258412641,-1865.9915103411,-1876.6597908501,-1726.387073075 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-gdb_110285,COC1C2C(O)C2C1=O,2.25901,1.63324,1.25519,2.9107,69.34,-0.2331,-0.0224,0.2108,1056.9683,0.134648,-458.931553,-458.923082,-458.922138,-458.964798,31.461,-1666.0363950001,-1675.8299279631,-1685.3128439711,-1550.501947956 -gdb_110286,OCC1C2C(O)C2C1=O,2.43542,1.43177,1.19875,4.111,68.67,-0.245,-0.0221,0.2229,1086.7741,0.135069,-458.937093,-458.928562,-458.927618,-458.970397,31.93,-1669.5127948601,-1679.2686772831,-1688.751593291,-1554.015370847 -gdb_110287,CC1C2C(C)C(CO)N12,2.01096,1.45553,1.21188,2.7218,81.61,-0.23,0.0613,0.2913,1193.2744,0.193869,-404.290408,-404.280683,-404.279739,-404.32493,36.442,-2014.9408116351,-2028.3908395411,-2040.838735574,-1866.9842295791 -gdb_110288,CC1C2C(C1CO)N2C,2.76823,1.16746,1.00054,1.5183,82.63,-0.2278,0.0707,0.2985,1297.031,0.193288,-404.291567,-404.281939,-404.280995,-404.325666,36.336,-2015.6680945661,-2029.1789908451,-2041.626886878,-1867.4460762031 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-gdb_110293,CC1C2C1C(CO)C2O,3.01076,1.14222,1.01945,2.0465,78.71,-0.2382,0.0617,0.2999,1268.6635,0.182554,-424.187697,-424.178645,-424.177701,-424.221028,35.196,-1962.7596732311,-1975.7434619501,-1987.5983619781,-1820.7932920891 -gdb_110294,CCC1C(O)C2C(C)N12,2.10979,1.43576,1.24662,1.7992,81.92,-0.2231,0.0591,0.2822,1185.5498,0.193767,-404.298555,-404.28898,-404.288036,-404.332641,36.399,-2020.0531274581,-2033.597281714,-2046.045177747,-1871.8229514781 -gdb_110295,CCC1C2C(C)C2C1C,2.1874,1.2445,1.13803,0.199,92.76,-0.2445,0.0784,0.3229,1317.3796,0.228524,-352.330859,-352.320672,-352.319728,-352.36564,38.778,-2325.261582387,-2341.0886143851,-2355.315498433,-2157.975213095 -gdb_110296,CCC1C2C(C)C2C1O,2.08121,1.36562,1.19329,1.3396,85.56,-0.2449,0.0686,0.3135,1238.9372,0.205493,-388.261287,-388.251578,-388.250634,-388.295524,37.163,-2145.27129339,-2159.6205416931,-2172.661433731,-1990.7584973021 -gdb_110297,CCC1C2C(C1O)N2C,2.81565,1.16293,1.00716,0.9625,82.37,-0.2265,0.0597,0.2862,1306.0778,0.193194,-404.295363,-404.285788,-404.284844,-404.329376,36.401,-2018.0501187301,-2031.5942729861,-2044.042169019,-1869.7741345931 -gdb_110298,CCC1C2C(O)C2C1C,2.08389,1.40096,1.20534,1.3323,85.23,-0.2424,0.068,0.3103,1226.9785,0.205331,-388.26155,-388.251867,-388.250923,-388.295633,37.199,-2145.436328257,-2159.8018917941,-2172.842783832,-1990.8268957831 -gdb_110299,CCC1C2C(O)C2C1O,2.42491,1.33093,1.26211,2.6407,77.67,-0.235,0.0464,0.2814,1158.9945,0.182153,-424.192955,-424.183802,-424.182858,-424.226514,35.474,-1966.0591155531,-1978.9795258631,-1990.8344258911,-1824.2358064631 -gdb_110300,CN1C2C1C(CO)C2O,3.10994,1.17189,1.03639,2.4967,75.3,-0.2312,0.0568,0.288,1226.199,0.170661,-440.219572,-440.210653,-440.209709,-440.252806,34.294,-1834.1573512621,-1846.335418425,-1857.597322448,-1698.5074757141 -gdb_110301,COC1C2C(C)C2C1C,2.18733,1.38522,1.25332,1.1012,86.23,-0.2417,0.0772,0.3189,1208.1857,0.204951,-388.252368,-388.242569,-388.241625,-388.286591,36.874,-2139.674540619,-2153.9673131121,-2167.00820515,-1985.152959405 -gdb_110302,COC1C2C(C)C2C1O,2.29323,1.41954,1.31397,0.9745,78.75,-0.2346,0.0724,0.307,1136.5716,0.18173,-424.182485,-424.173046,-424.172102,-424.216348,35.471,-1959.4890963231,-1972.2300390591,-1984.084939087,-1817.856549969 -gdb_110303,COC1C2C(C)N2C1C,2.26605,1.39305,1.28416,1.7185,82.49,-0.2234,0.0717,0.2951,1173.2159,0.193124,-404.290178,-404.280486,-404.279541,-404.324329,36.137,-2014.7964845651,-2028.2672202681,-2040.714488792,-1866.60709667 -gdb_110304,COC1C2C(C1C)N2C,2.71733,1.23197,1.03034,1.8378,83.1,-0.2249,0.0751,0.3,1282.3843,0.192614,-404.285547,-404.27586,-404.274916,-404.319768,36.072,-2011.8904903861,-2025.3643636341,-2037.812259667,-1863.745028121 -gdb_110305,COC1C2C(C1O)N2C,2.95252,1.22802,1.05795,1.8491,75.68,-0.2249,0.0694,0.2943,1221.5192,0.16967,-440.212379,-440.203217,-440.202273,-440.246037,34.381,-1829.6436790251,-1841.6692615011,-1852.931165524,-1694.2598672931 -gdb_110306,COC1C2C(O)C2C1C,2.25731,1.47669,1.32277,2.6401,78.35,-0.2353,0.0721,0.3074,1123.0102,0.182005,-424.183386,-424.174204,-424.17326,-424.216862,35.075,-1960.054481932,-1972.956694481,-1984.8115945091,-1818.1790895951 -gdb_110307,COC1C2C(O)C2C1O,2.21105,1.632,1.44697,2.4389,70.5,-0.2396,0.0755,0.3151,1029.1056,0.158664,-460.111163,-460.102285,-460.101341,-460.145047,33.287,-1778.4006665761,-1789.715908864,-1800.384816882,-1649.896236011 -gdb_110308,OCC1C2C(O)C2C1O,2.51425,1.41042,1.36569,2.1841,70.2,-0.2369,0.0524,0.2892,1056.7287,0.16034,-460.118561,-460.110324,-460.10938,-460.150938,32.839,-1783.0429781581,-1794.760453715,-1805.429361733,-1653.5928915301 -gdb_110309,CC12CC(O)C1C2CO,2.35622,1.46866,1.07975,3.4375,78.77,-0.2356,0.0617,0.2973,1192.1229,0.182232,-424.194531,-424.185313,-424.184369,-424.22793,35.7,-1967.0480697371,-1979.927691962,-1991.78259199,-1825.124359207 -gdb_110310,CC1CC2(C)C(CO)C12,1.89572,1.47166,1.00292,1.0825,86.73,-0.2393,0.0764,0.3157,1313.3834,0.204606,-388.260763,-388.250732,-388.249788,-388.29545,37.82,-2144.9424786741,-2159.0896690791,-2172.130561117,-1990.7120616361 -gdb_110311,CC1CC2(C)C(CO)N12,1.88777,1.53949,1.02167,0.2369,82.67,-0.2228,0.0706,0.2934,1276.2838,0.193097,-404.300259,-404.290445,-404.2895,-404.334527,37.065,-2021.1224027941,-2034.5165823991,-2046.963850923,-1873.0064334521 -gdb_110312,CC1CC2(O)C(CO)C12,1.93592,1.45904,1.00707,0.7749,78.77,-0.2237,0.0655,0.2892,1265.4524,0.181166,-424.183755,-424.174022,-424.173078,-424.218075,36.689,-1960.2860327531,-1972.842487843,-1984.697387871,-1818.940258012 -gdb_110313,CC1OC2(C)C(CO)C12,1.98575,1.48854,1.03114,2.8592,79.44,-0.2298,0.0738,0.3037,1258.1143,0.180656,-424.185212,-424.175504,-424.17456,-424.219475,36.327,-1961.200313366,-1973.7724561811,-1985.627356209,-1819.8187706121 -gdb_110314,CCC1C2C(C)CC12C,1.87496,1.4566,0.99763,0.2238,93.6,-0.2368,0.0854,0.3222,1369.5699,0.228135,-352.340786,-352.33056,-352.329616,-352.37555,39.076,-2331.49086423,-2347.2934233771,-2361.520307425,-2164.193827285 -gdb_110315,CCC1C2C(C)CC12O,1.9052,1.4601,1.00036,1.2179,86.01,-0.2407,0.072,0.3128,1322.5622,0.204435,-388.263387,-388.253401,-388.252457,-388.297945,38.012,-2146.5890622901,-2160.7644906001,-2173.805382638,-1992.2776965911 -gdb_110316,CCC1C2C(C)OC12C,2.06142,1.49191,1.03238,1.3942,86.56,-0.2259,0.0841,0.31,1294.176,0.204074,-388.265215,-388.255307,-388.254363,-388.299458,37.592,-2147.7361487421,-2161.9605227541,-2175.001414792,-1993.2271177081 -gdb_110317,CCC1C2C(O)CC12C,2.10272,1.47096,1.03285,1.5613,86.53,-0.2418,0.0722,0.314,1282.9947,0.204869,-388.269331,-388.259494,-388.25855,-388.303563,37.667,-2150.3189757861,-2164.5879029371,-2177.628794975,-1995.8030421531 -gdb_110318,CCC1C2C(O)CC12O,2.13511,1.48107,1.03961,1.4811,78.79,-0.2416,0.0685,0.3101,1228.9949,0.181112,-424.191611,-424.182014,-424.181069,-424.225635,36.602,-1965.2157434571,-1977.857539771,-1989.71181229,-1823.6842260521 -gdb_110319,CCC1C2N(C)CC12O,2.01587,1.50029,1.01542,2.0253,83.06,-0.1958,0.0727,0.2685,1273.0244,0.192578,-404.293441,-404.283608,-404.282663,-404.327705,37.095,-2016.844046432,-2030.2263033661,-2042.67357189,-1868.725567054 -gdb_110320,CCN1C2C(O)CC12C,1.96555,1.5886,1.0827,2.1556,83.26,-0.2254,0.0698,0.2952,1235.6545,0.192546,-404.306304,-404.296535,-404.295591,-404.340635,37.048,-2024.915694699,-2038.3381122091,-2050.786008242,-1876.839258424 -gdb_110321,CN1CC2(O)C(CO)C12,2.0022,1.48639,1.03314,1.5334,76.11,-0.2016,0.0659,0.2675,1225.4514,0.169187,-440.214143,-440.204519,-440.203575,-440.24852,35.768,-1830.750604901,-1842.486278219,-1853.748182242,-1695.81797214 -gdb_110322,COC1C2C(C)CC12C,2.0296,1.57506,1.06216,0.9962,86.88,-0.2342,0.0823,0.3165,1264.4583,0.204348,-388.258855,-388.24896,-388.248015,-388.293061,37.326,-2143.745191502,-2157.9777231311,-2171.01798766,-1989.212942635 -gdb_110323,COC1C2C(C)CC12O,1.86861,1.69595,1.10376,1.7208,79.05,-0.2311,0.0677,0.2988,1202.7752,0.180548,-424.181205,-424.171496,-424.170552,-424.215376,36.269,-1958.685884803,-1971.257400109,-1983.112300137,-1817.2466112211 -gdb_110324,COC1C2C(C)OC12C,2.12545,1.59603,1.08606,2.4232,79.88,-0.2272,0.0789,0.3061,1213.8006,0.179915,-424.178724,-424.169013,-424.168069,-424.212909,35.968,-1957.1290349741,-1969.699295262,-1981.55419529,-1815.6985465181 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-gdb_110669,COC1C2C3C1CCN23,3.56989,1.32413,1.15312,2.1535,78.07,-0.2326,0.0885,0.3211,1130.2603,0.172619,-403.097997,-403.090281,-403.089337,-403.130239,30.234,-1894.5437973501,-1907.4773853491,-1918.739289372,-1758.527456546 -gdb_110670,COC1C2C3CCC1C23,2.93948,1.50511,1.33941,1.051,81.3,-0.2388,0.0838,0.3226,1069.0277,0.184697,-387.065609,-387.057772,-387.056828,-387.097924,31.035,-2022.824207202,-2036.5710468651,-2048.425946893,-1880.476300588 -gdb_110671,COC1C2C3CCC1N23,3.01471,1.50651,1.3389,1.6197,77.42,-0.2349,0.0732,0.3081,1050.8955,0.173082,-403.109673,-403.101889,-403.100945,-403.142076,30.195,-1901.8705924341,-1914.7615098211,-1926.023413844,-1765.9552805791 -gdb_110672,COC1C2C3COC1C23,3.02959,1.60884,1.40874,1.3819,74.19,-0.2246,0.085,0.3096,997.8777,0.160715,-422.985507,-422.977973,-422.977029,-423.017565,29.395,-1836.2262484351,-1848.3854903281,-1859.054398346,-1706.8320101081 -gdb_110673,COC1C2C3OCC1C23,3.11942,1.50958,1.34432,2.4699,74.33,-0.2226,0.0806,0.3032,1029.6514,0.160371,-422.980953,-422.97335,-422.972406,-423.013188,29.52,-1833.3685724491,-1845.4845162211,-1856.153424239,-1704.0854032151 -gdb_110674,OCC1C2C3C1CCN23,3.48863,1.28969,1.11666,1.7296,77.64,-0.2341,0.0739,0.308,1140.0407,0.173157,-403.105286,-403.097547,-403.096603,-403.137564,30.567,-1899.117710451,-1912.0368657431,-1923.298769766,-1763.1239599711 -gdb_110675,OCC1C2C3CCC1C23,2.85883,1.35815,1.26057,1.8333,80.34,-0.2443,0.0704,0.3146,1111.457,0.185253,-387.064257,-387.056431,-387.055487,-387.096629,31.452,-2021.975815034,-2035.729557296,-2047.584457324,-1879.6636764331 -gdb_110676,OCC1C2C3CCC1N23,2.94647,1.35654,1.25888,1.6362,76.37,-0.2308,0.0569,0.2877,1093.3375,0.173752,-403.109439,-403.10169,-403.100746,-403.141864,30.543,-1901.7237553281,-1914.6366355301,-1925.898539553,-1765.822248671 -gdb_110677,OCC1C2C3COC1C23,3.10602,1.41436,1.26141,1.9111,73.78,-0.2358,0.0782,0.314,1059.4677,0.160969,-422.985513,-422.977862,-422.976918,-423.017822,29.945,-1836.2300134891,-1848.3158368291,-1858.984744847,-1706.9932799211 -gdb_110678,OCC1C2C3OCC1C23,3.02303,1.49774,1.3333,0.7937,73.33,-0.2239,0.0715,0.2954,1021.5458,0.161297,-422.984058,-422.976597,-422.975653,-423.015971,29.743,-1835.3169878941,-1847.5220379441,-1858.1909459621,-1705.831760762 -gdb_110679,OCC1C2CCC3C2N13,2.87989,1.4347,1.33953,2.9256,76.81,-0.2322,0.0737,0.306,1056.9118,0.173833,-403.103547,-403.095975,-403.095031,-403.135613,30.381,-1898.0264723001,-1911.0504215951,-1922.312325618,-1761.899689912 -gdb_110680,OCC1C2OCC3C2N13,2.70728,1.70208,1.62623,1.6942,69.32,-0.2357,0.0656,0.3013,925.4578,0.149732,-439.021031,-439.013669,-439.012725,-439.053004,28.815,-1709.9137068071,-1721.291699995,-1731.367612008,-1586.843504182 -gdb_110681,CCC1C2C3CCC2C13,4.45444,1.03829,0.998,0.0743,89.87,-0.2819,0.0974,0.3793,1329.9647,0.208235,-351.128623,-351.120577,-351.119633,-351.161267,32.416,-2198.699292177,-2214.0927154561,-2227.133607494,-2043.4428979241 -gdb_110682,CCC1C2C3COC2C13,4.71242,1.043,1.0104,1.6187,82.13,-0.2334,0.0919,0.3253,1275.9191,0.184189,-387.048611,-387.040861,-387.039917,-387.080986,30.91,-2012.1578092201,-2025.9592421661,-2037.814142194,-1869.8475531461 -gdb_110683,CCN1C2C3COC2C13,4.81955,1.09542,1.05256,0.4238,79.31,-0.2145,0.0856,0.3001,1221.9857,0.171959,-403.074024,-403.066363,-403.065418,-403.106302,30.406,-1879.500524093,-1892.4686250871,-1903.729901601,-1743.5067736131 -gdb_110684,COC1C2C3CCC2C13,4.67127,1.10668,1.05204,1.0038,83.03,-0.2454,0.0998,0.3453,1234.7822,0.184435,-387.047481,-387.039709,-387.038765,-387.079835,30.686,-2011.4487240501,-2025.2363517981,-2037.091251826,-1869.1252902871 -gdb_110685,COC1C2C3CCN2C13,4.78091,1.12917,1.07032,1.1574,79.48,-0.2327,0.0886,0.3213,1202.8511,0.17253,-403.07734,-403.069667,-403.068722,-403.109635,30.02,-1881.5813439371,-1894.5419148231,-1905.803191337,-1745.5982611101 -gdb_110686,COC1C2C3COC2C13,4.94774,1.11262,1.06647,1.5413,75.34,-0.2344,0.0935,0.328,1181.0468,0.160359,-422.966005,-422.958521,-422.957577,-422.998128,29.205,-1823.9885679171,-1836.1791852601,-1846.848093278,-1694.635117675 -gdb_110687,OCC1C2C3CCC2C13,4.57394,1.04271,1.00127,1.2901,82.79,-0.2601,0.0779,0.338,1268.1252,0.184856,-387.048388,-387.040575,-387.039631,-387.080865,31.102,-2012.017874713,-2025.779774592,-2037.63467462,-1869.7716245571 -gdb_110688,OCC1C2C3COC2C13,4.82501,1.0509,1.01767,2.58,75.14,-0.2349,0.0736,0.3084,1211.3775,0.160809,-422.968442,-422.960927,-422.959982,-423.000654,29.588,-1825.5178073501,-1837.6889719141,-1848.3572524231,-1696.220205409 -gdb_110689,CCC1C2C=CC(=O)C12,2.8172,1.2523,1.15223,3.5966,81.39,-0.2359,-0.0511,0.1847,1173.8056,0.15994,-385.913563,-385.905346,-385.904402,-385.94665,31.499,-1927.7565937021,-1939.4878744571,-1950.156782475,-1799.2640858081 -gdb_110690,CCC1C2C=CC(=O)N12,2.43331,1.67048,1.2705,4.2404,77.31,-0.2464,-0.0522,0.1942,1053.066,0.14844,-401.962874,-401.954926,-401.953982,-401.995411,30.398,-1810.0955186571,-1821.1064190801,-1831.182331093,-1687.6352547801 -gdb_110691,CCN1C2C=CC(=O)C12,2.90421,1.31318,1.20115,3.0813,77.83,-0.2321,-0.0664,0.1658,1120.0818,0.147739,-401.942296,-401.934176,-401.933232,-401.975328,30.801,-1797.182638455,-1808.08560733,-1818.161519343,-1675.032991533 -gdb_110692,COC1C2C=CC(=O)C12,2.35929,1.67292,1.30361,2.9605,74.24,-0.239,-0.0513,0.1877,1030.7364,0.136023,-421.826732,-421.818801,-421.817856,-421.859459,29.768,-1736.9361268741,-1747.0691422061,-1756.551430705,-1621.3326538401 -gdb_110693,OCC1C2C=CC(=O)C12,2.85534,1.27265,1.17395,2.6714,74.45,-0.2384,-0.0524,0.186,1108.4849,0.136502,-421.83311,-421.825108,-421.824164,-421.86611,30.2,-1740.938379276,-1751.026841469,-1760.509757477,-1625.506216199 -gdb_110694,OCC1C2C=CC(=O)N12,2.5301,1.76157,1.32667,4.6527,69.87,-0.2581,-0.0631,0.1951,972.3406,0.12559,-437.884025,-437.876593,-437.875649,-437.916006,28.556,-1624.2838286671,-1633.8407907371,-1642.73071074,-1514.589607886 -gdb_110695,CC1C=CC2C(CO)C12,2.46544,1.32834,1.15538,1.7973,82.92,-0.2299,0.0122,0.2421,1186.8759,0.183388,-387.08037,-387.071597,-387.070653,-387.113657,34.065,-2032.0868675511,-2045.2463587901,-2057.101258818,-1890.3488996851 -gdb_110696,CC1C=CC2C(CO)N12,2.27391,1.63308,1.25523,1.1911,79.96,-0.2183,0.0083,0.2266,1089.3924,0.171466,-403.116583,-403.108021,-403.107077,-403.149349,33.282,-1906.2066796241,-1918.6093950091,-1929.871299032,-1770.5191535361 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-gdb_110717,OCC1C2C=CC1C2O,2.56329,1.37681,1.12303,2.2523,75.93,-0.2293,0.0123,0.2416,1142.3748,0.159619,-422.976457,-422.968188,-422.967244,-423.009186,32.513,-1830.5472919851,-1842.2453147631,-1852.914222781,-1701.5741121971 -gdb_110718,CCC1C2C=CC1C=C2,3.00289,1.37339,1.31251,0.0707,85.47,-0.218,-0.0009,0.2171,1110.7027,0.184435,-349.946751,-349.938997,-349.938053,-349.978833,31.921,-2084.915595243,-2098.715145662,-2110.57004569,-1942.6775027041 -gdb_110719,COC1C2C=CC1C=C2,3.08158,1.46634,1.39629,1.0097,79.25,-0.2215,0.0001,0.2216,1032.717,0.160491,-385.864794,-385.857257,-385.856313,-385.896772,30.246,-1897.1536072811,-1909.3115941561,-1919.980502174,-1767.965191906 -gdb_110720,OCC1C2C=CC1C=C2,3.0538,1.3991,1.33572,1.2852,78.42,-0.2185,-0.002,0.2164,1048.573,0.161044,-385.867134,-385.859602,-385.858658,-385.899024,30.634,-1898.6219783411,-1910.783102761,-1921.452010779,-1769.378342174 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-gdb_110725,CCC1C2C=CCC12O,2.32502,1.42146,1.13173,1.1936,83.29,-0.2207,0.0185,0.2392,1198.8009,0.182379,-387.088544,-387.079685,-387.078741,-387.121887,34.693,-2037.2161261171,-2050.3216515821,-2062.17655161,-1895.5132987551 -gdb_110726,CCC1C2N=COC12C,2.54692,1.45082,1.18044,1.7212,78.45,-0.2369,0.0179,0.2547,1155.3026,0.170974,-403.156712,-403.147914,-403.14697,-403.190396,33.092,-1931.3879882851,-1943.6426115461,-1954.904515569,-1796.2765154591 -gdb_110727,COC1C2C=CCC12C,2.34717,1.56926,1.2384,0.8332,84.11,-0.2154,0.0253,0.2408,1137.0921,0.182007,-387.079788,-387.070854,-387.069909,-387.113064,34.212,-2031.7216573131,-2044.780119603,-2056.634392122,-1889.9767868481 -gdb_110728,COC1C2C=CCC12O,2.378,1.57717,1.24262,1.2291,76.68,-0.2197,0.0208,0.2405,1090.9369,0.158315,-423.002048,-422.993385,-422.992441,-423.035089,33.118,-1846.6058748041,-1858.0566590361,-1868.725567054,-1717.8284778241 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-gdb_110733,CC12C(CO)C1OC2=N,2.525,1.2922,1.08632,2.1608,73.67,-0.261,0.0157,0.2767,1184.2666,0.146466,-439.052575,-439.043552,-439.042608,-439.086665,33.15,-1729.7078507031,-1740.043551442,-1750.119463455,-1607.966084631 -gdb_110734,CC12C(CO)C1OC2=O,2.53337,1.29309,1.08485,3.4447,68.58,-0.2685,-0.0026,0.266,1166.9349,0.134457,-458.955934,-458.947063,-458.946119,-458.989926,32.122,-1681.3356919291,-1690.878221292,-1700.3611373001,-1566.2699941081 -gdb_110735,CC12C(CO)N1CC2=O,2.60265,1.25771,1.07855,1.1915,73.18,-0.2466,-0.0277,0.2189,1185.6849,0.145906,-439.052005,-439.042884,-439.04194,-439.086163,33.299,-1729.3501705731,-1739.6243754301,-1749.7002874431,-1607.651075113 -gdb_110736,CCC1C2CC(=O)C12C,2.47789,1.22552,1.06064,3.1557,83.92,-0.2344,-0.0051,0.2293,1278.4321,0.181101,-387.095237,-387.085712,-387.084768,-387.129741,35.403,-2041.4160438541,-2054.1036483251,-2065.958548353,-1900.4417544411 -gdb_110737,CCC1C2CC(=O)C12O,2.16111,1.30812,1.244,3.4886,76.29,-0.2333,-0.0116,0.2217,1174.7365,0.157327,-423.014828,-423.005572,-423.004628,-423.049187,34.299,-1854.6254398241,-1865.7041112191,-1876.3730192371,-1726.6750997061 -gdb_110738,CCC1C2NC(=O)C12C,2.40897,1.28161,1.0919,3.6043,79.92,-0.2389,0.0115,0.2504,1240.5513,0.170159,-403.154307,-403.144983,-403.144039,-403.18851,34.548,-1929.8788291401,-1941.8033826671,-1953.06528669,-1795.093033485 -gdb_110739,CCC1C2NC(=O)C12O,2.47769,1.27377,1.08976,3.055,72.66,-0.2352,-0.0014,0.2338,1199.2036,0.146665,-439.073875,-439.064986,-439.064041,-439.107576,33.244,-1743.073792403,-1753.493579348,-1763.568863852,-1621.08792533 -gdb_110740,CCC1C2OC(=N)C12C,2.50726,1.27497,1.07543,2.5669,81.18,-0.2547,0.0224,0.2772,1248.3499,0.169703,-403.131912,-403.122588,-403.121644,-403.166214,34.516,-1915.8257650851,-1927.750318612,-1939.012222635,-1781.1020928211 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-gdb_110773,CCC1C2CC(=O)NC12,2.6604,1.26532,1.10824,3.6332,78.64,-0.2346,0.0308,0.2655,1204.5446,0.172378,-403.187327,-403.178797,-403.177853,-403.220933,32.644,-1950.59917632,-1963.0219719931,-1974.283876016,-1815.4387577921 -gdb_110774,CCC1C2CC(=O)OC12,2.68535,1.31044,1.13691,4.0775,74.71,-0.2683,0.0109,0.2793,1167.8937,0.159846,-423.062713,-423.054409,-423.053465,-423.09636,31.302,-1884.673708289,-1896.3497682521,-1907.0186762701,-1756.2765817631 -gdb_110775,CCC1C2NC(=O)NC12,2.68484,1.32321,1.15289,3.9028,74.5,-0.2286,0.0512,0.2798,1155.0938,0.16108,-419.243798,-419.23531,-419.234365,-419.277269,32.306,-1837.4310657151,-1848.9910365131,-1859.6593170221,-1708.563307439 -gdb_110776,CCC1C2NC(=O)OC12,2.71398,1.37083,1.18144,4.6729,71,-0.249,0.0478,0.2968,1119.6923,0.148661,-439.120469,-439.11225,-439.111306,-439.153942,30.838,-1772.3119467491,-1783.1521647241,-1793.2280767371,-1650.183007624 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-gdb_110785,COC1C2NC(=O)OC12,2.69395,1.57563,1.32073,4.6225,64.25,-0.2512,0.0438,0.2949,1002.9021,0.124866,-475.03163,-475.023795,-475.022851,-475.064342,28.974,-1580.2314418491,-1589.534890283,-1598.424810286,-1470.7399064751 -gdb_110786,COC1C2OC(=N)OC12,2.77689,1.5517,1.32075,4.1165,65.78,-0.2443,0.0501,0.2944,1009.4153,0.124115,-474.995357,-474.987536,-474.986592,-475.028181,28.827,-1557.4698078921,-1566.782041452,-1575.671961455,-1448.0485535261 -gdb_110787,COC1C2OC(=O)OC12,2.82293,1.54564,1.3187,5.2856,60.92,-0.2678,0.0387,0.3065,991.6211,0.112257,-494.904,-494.8964,-494.895455,-494.936655,27.611,-1512.4134066741,-1520.975766979,-1529.272063468,-1409.62366742 -gdb_110788,OCC1C2CC(=N)OC12,2.62079,1.37945,1.17083,2.6527,72.17,-0.2545,0.0194,0.2739,1110.8619,0.148846,-439.080493,-439.072337,-439.071393,-439.114086,30.825,-1747.2266469651,-1758.1063980071,-1768.18231002,-1625.17300892 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-gdb_110797,CCC1C2OC(=NC)C12,3.18674,1.0389,0.94339,2.1299,83.01,-0.2461,0.024,0.2701,1367.998,0.169643,-403.119748,-403.11036,-403.109416,-403.154743,33.978,-1908.1927456091,-1920.07713856,-1931.339042583,-1773.903937082 -gdb_110798,CN=C1OC2C(CO)C12,3.17817,1.05743,0.95753,1.74,75.5,-0.2534,0.0175,0.2708,1296.7854,0.14647,-439.040292,-439.031236,-439.030292,-439.074913,32.594,-1722.0001576561,-1732.315150598,-1742.391062611,-1600.591598863 -gdb_110799,COC1C2OC(=NC)C12,2.81215,1.25961,1.04751,2.2321,75.87,-0.2444,0.0208,0.2652,1217.3539,0.145806,-439.03041,-439.021375,-439.020431,-439.064824,32.189,-1715.7991137181,-1726.127284349,-1736.203196362,-1594.260660562 -gdb_110800,CCC1C2C(CN12)C#N,4.81013,0.88132,0.8767,4.4984,80.29,-0.2486,0.023,0.2716,1389.5413,0.159797,-382.038044,-382.029379,-382.028435,-382.071747,32.21,-1844.9944316921,-1856.4439609061,-1867.112868924,-1716.5282791761 -gdb_110801,CCC1C2CC(C#C)C12,2.27059,1.35014,1.03388,0.7473,88.17,-0.2499,0.0484,0.2982,1262.6604,0.181932,-349.893645,-349.884541,-349.883597,-349.92746,35.138,-2051.591102289,-2064.5435155581,-2076.398415586,-1910.4404828471 -gdb_110802,CCC1C2CC(C#C)N12,2.25981,1.43011,1.06192,1.6904,84.74,-0.2287,0.0306,0.2593,1218.7387,0.170041,-365.929649,-365.920624,-365.91968,-365.963463,34.394,-1925.579764981,-1937.6925712081,-1948.954475231,-1790.8058919971 -gdb_110803,CCC1C2CC(C#N)C12,2.28376,1.36531,1.04394,4.1135,82.79,-0.2745,0.0284,0.3028,1231.8007,0.171736,-366.00278,-365.994029,-365.993084,-366.03649,33.007,-1971.47012566,-1983.7548693531,-1995.016145867,-1836.6309917401 -gdb_110804,CCC1C2CC(C#N)N12,2.26738,1.45174,1.07278,3.912,79.37,-0.2494,0.0095,0.2589,1188.2026,0.159778,-382.036857,-382.028181,-382.027237,-382.070501,32.325,-1844.2495785091,-1855.6922051241,-1866.361113142,-1715.7464029621 -gdb_110805,CCC1C2NC(C#N)C12,2.38364,1.34354,1.04233,4.7371,79.5,-0.2361,0.0146,0.2507,1217.7085,0.159988,-382.0339,-382.02522,-382.024276,-382.067643,32.505,-1842.3940343961,-1853.8341509751,-1864.503058993,-1713.95298224 -gdb_110806,CCC1C2OC(C#C)C12,2.38535,1.36253,1.04649,1.6538,81.21,-0.2374,0.0187,0.2561,1219.8859,0.157514,-385.808313,-385.799406,-385.798461,-385.842133,33.637,-1861.711271452,-1873.009570997,-1883.677851506,-1733.678727655 -gdb_110807,CCC1C2OC(C#N)C12,2.39377,1.38125,1.05747,4.2332,75.92,-0.2608,-0.003,0.2578,1188.8789,0.147212,-401.913839,-401.905276,-401.904332,-401.947505,31.601,-1779.3256148421,-1789.9505972301,-1800.026509243,-1657.573808626 -gdb_110808,CCN1C2CC(C#N)C12,2.40025,1.38946,1.07196,3.6254,80.1,-0.2487,0.0236,0.2724,1189.5295,0.159574,-382.038678,-382.030049,-382.029105,-382.072372,32.236,-1845.392272398,-1856.8643919361,-1867.533299954,-1716.920472301 -gdb_110809,COC1C2CC(C#C)C12,2.0422,1.82412,1.15961,1.187,81.1,-0.2432,0.0479,0.2911,1111.5856,0.157994,-385.809933,-385.801095,-385.800151,-385.843329,33.447,-1862.7278360321,-1874.069433698,-1884.738341716,-1734.429228419 -gdb_110810,COC1C2CC(C#N)C12,2.0402,1.89427,1.18635,4.0766,75.73,-0.2563,0.0284,0.2848,1073.8817,0.147872,-401.919585,-401.911126,-401.910181,-401.952794,31.284,-1782.9312815561,-1793.6215248801,-1803.696809384,-1660.892703727 -gdb_110811,COC1C2NC(C#N)C12,2.36062,1.57833,1.19673,5.5772,72.62,-0.2348,0.0151,0.2499,1077.9634,0.136009,-417.945909,-417.937513,-417.936569,-417.979261,30.757,-1650.845657128,-1660.686253266,-1670.169169274,-1535.274187053 -gdb_110812,COC1C2OC(C#C)C12,2.3662,1.59706,1.20343,1.6102,74.24,-0.2338,0.0186,0.2525,1079.6095,0.133481,-421.719675,-421.711006,-421.710062,-421.753293,31.908,-1669.7568958611,-1679.4268095511,-1688.909725559,-1554.712533346 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-gdb_110825,CC1(C)CN2C(CO)C12,3.26978,1.09012,0.98538,2.1222,81.85,-0.2324,0.0689,0.3013,1309.517,0.193371,-404.295486,-404.285954,-404.28501,-404.32946,36.63,-2018.127302337,-2031.6984394801,-2044.146335513,-1869.826845349 -gdb_110826,CC1(C)OC2C(CO)C12,3.38611,1.08755,0.98397,1.9504,78.61,-0.2364,0.0737,0.3101,1294.5912,0.180522,-424.18288,-424.17336,-424.172416,-424.216861,36.277,-1959.7369623781,-1972.427076885,-1984.281976913,-1818.178462086 -gdb_110827,CC1(O)CC2C(CO)C12,3.23811,1.06945,0.96701,1.8226,78.54,-0.2457,0.0715,0.3171,1296.5412,0.181129,-424.185736,-424.176294,-424.17535,-424.219621,36.468,-1961.5291280821,-1974.268188291,-1986.123088319,-1819.910386926 -gdb_110828,CC1(O)CN2C(CO)C12,3.23877,1.12494,1.01832,1.8691,75.02,-0.2296,0.0642,0.2938,1239.4999,0.169253,-440.219855,-440.21038,-440.209436,-440.254136,35.728,-1834.334936309,-1846.164108468,-1857.426012491,-1699.3420626841 -gdb_110829,CCC1C2CC(C)(C)C12,3.14755,1.06105,0.95791,0.1391,93.21,-0.2454,0.0845,0.3299,1412.5374,0.228179,-352.33719,-352.327229,-352.326285,-352.371474,38.892,-2329.2343418661,-2345.2031908981,-2359.430074946,-2161.636100601 -gdb_110830,CCC1C2CC(C)(O)C12,3.1612,1.11929,1.01483,1.4538,85.99,-0.247,0.0734,0.3204,1324.831,0.20448,-388.269311,-388.259628,-388.258684,-388.303372,37.717,-2150.3064256061,-2164.6719891431,-2177.712881181,-1995.6831879341 -gdb_110831,CCC1C2N1CC2(C)C,3.20222,1.09363,0.98909,1.6263,89.34,-0.2216,0.0753,0.297,1365.6576,0.216644,-368.374776,-368.36495,-368.364006,-368.409003,37.999,-2204.215723796,-2219.3801062901,-2233.013994333,-2042.959088485 -gdb_110832,CCC1C2N1CC2(C)O,3.21667,1.15056,1.04261,1.8269,82.25,-0.227,0.0635,0.2905,1282.9076,0.192979,-404.306291,-404.296762,-404.295818,-404.340131,36.817,-2024.907537082,-2038.4805567521,-2050.928452785,-1876.522993888 -gdb_110833,CCC1C2OC(C)(C)C12,3.34835,1.08567,0.98038,1.4617,86.19,-0.2299,0.0862,0.3161,1357.384,0.203865,-388.26168,-388.251909,-388.250965,-388.295827,37.561,-2145.5179044271,-2159.8282471721,-2172.86913921,-1990.948632529 -gdb_110834,CCN1C2CC(C)(C)C12,3.23213,1.10244,0.99244,0.971,90.21,-0.2245,0.081,0.3054,1359.2011,0.216141,-368.373166,-368.363337,-368.362393,-368.407323,38.117,-2203.205434306,-2218.3679342731,-2232.001822316,-2041.904873365 -gdb_110835,CCN1C2CC(C)(O)C12,3.27673,1.15539,1.04547,2.2528,82.94,-0.2242,0.0695,0.2937,1277.6704,0.192364,-404.304518,-404.294925,-404.293981,-404.338594,36.985,-2023.794963625,-2037.327822719,-2049.775718752,-1875.558512555 -gdb_110836,COC1C2CC(C)(C)C12,3.10068,1.20003,1.07307,1.1978,86.19,-0.2398,0.0846,0.3244,1270.8169,0.204206,-388.256247,-388.246559,-388.245615,-388.290204,37.178,-2142.10864803,-2156.471074022,-2169.51196606,-1987.4201494221 -gdb_110837,COC1C2CC(C)(O)C12,2.8152,1.37561,1.14281,1.8605,78.46,-0.2465,0.0736,0.3201,1170.6499,0.181426,-424.189342,-424.180245,-424.179301,-424.222692,35.368,-1963.7919255361,-1976.7474763501,-1988.602376378,-1821.837467065 -gdb_110838,COC1C2OC(C)(C)C12,3.18015,1.26005,1.133,1.3312,79.02,-0.226,0.0763,0.3023,1197.2792,0.179855,-424.177148,-424.16762,-424.166676,-424.211192,35.829,-1956.14008079,-1968.825175225,-1980.680075253,-1814.621113565 -gdb_110839,CC1=CC2C(CO)C2C1,2.60796,1.21264,1.06048,1.9139,84.1,-0.2222,0.0191,0.2413,1256.9422,0.183023,-387.089282,-387.080336,-387.079392,-387.123009,34.303,-2037.6792277591,-2050.7301599411,-2062.585059969,-1896.2173638531 -gdb_110840,CC1=CC2C(CO)N2C1,2.69865,1.24437,1.0897,2.1511,80.41,-0.2158,0.0099,0.2258,1214.2468,0.17108,-403.123917,-403.11508,-403.114135,-403.157438,33.534,-1910.8088306301,-1923.0389810401,-1934.300257554,-1775.5950738371 -gdb_110841,CC1=NC2C(CO)C2O1,2.61659,1.45742,1.21392,1.4912,71.37,-0.2415,0.0132,0.2547,1092.3341,0.147889,-439.081835,-439.073365,-439.072421,-439.115658,31.426,-1748.0687640431,-1758.7514772591,-1768.827389272,-1626.159453068 -gdb_110842,CCC1C2CC(C)=CC12,2.58193,1.20179,1.05276,0.3207,91.57,-0.2142,0.0274,0.2415,1317.312,0.20622,-351.167999,-351.158774,-351.157829,-351.20194,35.643,-2223.4080865611,-2238.0616767291,-2251.101941258,-2068.965571481 -gdb_110843,CCC1C2OC(C)=NC12,2.68298,1.34082,1.15333,1.1432,78.98,-0.2328,0.0232,0.2561,1185.3472,0.171002,-403.161016,-403.152197,-403.151253,-403.194943,32.938,-1934.0887870211,-1946.330232593,-1957.592136616,-1799.1297988821 -gdb_110844,CCC1C2OC(N)=NC12,2.72518,1.35537,1.1706,1.4496,75.56,-0.2154,0.0532,0.2686,1148.1959,0.160614,-419.2163,-419.207829,-419.206884,-419.249743,32.463,-1820.1758232331,-1831.746461684,-1842.4147421931,-1691.2904947051 -gdb_110845,CNC1C2OC(C)=NC12,2.61778,1.48656,1.24557,1.5033,75.33,-0.207,0.0173,0.2243,1103.0414,0.159761,-419.196383,-419.187715,-419.186771,-419.229789,32.306,-1807.6777264801,-1819.124745658,-1829.793653676,-1678.769180119 -gdb_110846,COC1C2CC(C)=CC12,2.56428,1.36616,1.17224,0.6771,84.95,-0.2098,0.0285,0.2384,1189.7167,0.182284,-387.082749,-387.073819,-387.072875,-387.116294,33.914,-2033.579711462,-2046.640683788,-2058.495583816,-1892.003640918 -gdb_110847,COC1C2OC(C)=NC12,2.70044,1.50838,1.2762,0.7192,72.47,-0.2303,0.0234,0.2537,1072.628,0.147125,-439.073099,-439.064637,-439.063693,-439.106322,31.177,-1742.5868454191,-1753.274578707,-1763.35049072,-1620.301029044 -gdb_110848,COC1C2OC(N)=NC12,2.76228,1.51255,1.29153,0.9906,68.84,-0.213,0.0498,0.2628,1038.8874,0.136711,-455.127927,-455.119775,-455.118831,-455.160639,30.805,-1628.3877375271,-1638.380818352,-1647.8637343601,-1512.15863802 -gdb_110849,NC1=NC2C(CO)C2O1,2.64865,1.48177,1.23632,2.6471,67.94,-0.2237,0.0437,0.2674,1053.8804,0.137589,-455.137222,-455.129136,-455.128192,-455.170267,30.943,-1634.220433682,-1644.254930101,-1653.737846109,-1518.200294672 -gdb_110850,CC12C(CO)C1CC2O,2.17545,1.30907,1.14255,1.6385,79.33,-0.2445,0.0714,0.3159,1222.2503,0.181202,-424.189222,-424.179461,-424.178517,-424.223751,36.526,-1963.716624456,-1976.255509294,-1988.110409322,-1822.501999096 -gdb_110851,CC12C(CO)N1CC2O,2.22245,1.34691,1.13586,2.8945,75,-0.2373,0.0536,0.2909,1194.4464,0.169569,-440.228699,-440.219086,-440.218142,-440.26294,35.758,-1839.8846259051,-1851.627201822,-1862.889105845,-1704.8666519201 -gdb_110852,CC1CC2C(CO)C12C,2.12913,1.24621,1.08691,1.8734,86,-0.2397,0.0777,0.3174,1300.5274,0.204961,-388.26201,-388.252059,-388.251115,-388.296462,37.719,-2145.724982397,-2159.9223735221,-2172.96326556,-1991.3471007441 -gdb_110853,CC1CC2C(CO)C12O,2.17195,1.24696,1.09111,0.935,78.52,-0.2415,0.0747,0.3162,1254.2565,0.181209,-424.185737,-424.176007,-424.175062,-424.220031,36.67,-1961.5297555911,-1974.0880932081,-1985.9423657271,-1820.1676656161 -gdb_110854,CC1CN2C(CO)C12C,2.20245,1.2906,1.09935,2.2068,82.1,-0.23,0.0699,0.2999,1262.5892,0.193248,-404.301441,-404.29158,-404.290636,-404.33592,36.94,-2021.864118432,-2035.2288051141,-2047.676701147,-1873.880553489 -gdb_110855,CC1OC2C(CO)C12C,2.19948,1.28059,1.08668,2.0328,78.96,-0.2326,0.0712,0.3038,1257.2793,0.180785,-424.18271,-424.172986,-424.172042,-424.217018,36.245,-1959.6302858481,-1972.1923885191,-1984.047288547,-1818.276980999 -gdb_110856,CC1OC2C(CO)C12O,2.23938,1.28223,1.09067,1.4589,71.61,-0.2325,0.0693,0.3018,1211.0603,0.15711,-460.104344,-460.094923,-460.093979,-460.138338,35.127,-1774.1216827051,-1785.096187606,-1795.765095624,-1645.6862781301 -gdb_110857,CCC1C2CC(C)C12C,2.10812,1.24354,1.08378,0.229,93.49,-0.2374,0.0849,0.3223,1358.725,0.228264,-352.340486,-352.33028,-352.329336,-352.375112,39.028,-2331.30261153,-2347.1177208571,-2361.344604905,-2163.9189783431 -gdb_110858,CCC1C2CC(C)C12O,2.14946,1.24365,1.08749,1.2287,85.89,-0.2371,0.0792,0.3164,1312.9709,0.204509,-388.264457,-388.254468,-388.253524,-388.298933,37.995,-2147.2604969201,-2161.4340427031,-2174.474934741,-1992.897675483 -gdb_110859,CCC1C2CC(O)C12C,2.15448,1.2982,1.1329,1.3529,86.37,-0.2418,0.0734,0.3152,1280.7533,0.204607,-388.269035,-388.259078,-388.258134,-388.303539,37.809,-2150.133233122,-2164.3268591931,-2177.367751231,-1995.7879819371 -gdb_110860,CCC1C2CC(O)C12O,2.18928,1.30082,1.13605,0.9721,78.74,-0.246,0.0726,0.3186,1234.6621,0.181096,-424.192601,-424.182954,-424.18201,-424.226766,36.64,-1965.8369773671,-1978.4473982311,-1990.302298259,-1824.3939387311 -gdb_110861,CCC1C2OC(C)C12C,2.17616,1.27704,1.08319,1.6443,86.47,-0.2264,0.0828,0.3092,1315.8355,0.204071,-388.261378,-388.251398,-388.250454,-388.295882,37.541,-2145.328396709,-2159.5075900731,-2172.548482111,-1990.983145524 -gdb_110862,CCC1C2OC(C)C12O,2.21788,1.27828,1.09494,1.1218,79.2,-0.2214,0.0645,0.2858,1266.9179,0.180487,-424.183475,-424.173873,-424.172929,-424.217597,36.286,-1960.1103302331,-1972.7489890021,-1984.6038890301,-1818.64030871 -gdb_110863,CCC1N2CC(O)C12C,2.22655,1.34184,1.14598,1.7499,82.6,-0.2246,0.0614,0.286,1242.5699,0.192993,-404.308035,-404.298213,-404.297269,-404.342291,37.028,-2026.0019127781,-2039.391072311,-2051.838968344,-1877.878413328 -gdb_110864,CCN1C2CC(O)C12C,2.17201,1.36349,1.18492,2.0774,83.35,-0.2249,0.0689,0.2938,1228.8311,0.19245,-404.306395,-404.296554,-404.29561,-404.340841,37.116,-2024.972798018,-2038.3500348801,-2050.797930913,-1876.968525278 -gdb_110865,COC1C2CC(C)C12C,1.93599,1.46543,1.32152,1.1739,86.18,-0.231,0.0787,0.3097,1199.7017,0.204358,-388.258534,-388.248625,-388.247681,-388.292758,37.312,-2143.543761113,-2157.767507616,-2170.808399654,-1989.022807408 -gdb_110866,COC1C2CC(C)C12O,2.16316,1.40364,1.20461,1.2038,79.03,-0.2356,0.0796,0.3152,1190.9339,0.180481,-424.183028,-424.173257,-424.172312,-424.21727,36.339,-1959.82983371,-1972.362443458,-1984.216715977,-1818.4351132671 -gdb_110867,COC1C2CC(O)C12C,2.00565,1.51899,1.36327,1.9621,78.67,-0.242,0.0749,0.3169,1133.8103,0.1814,-424.188922,-424.179455,-424.178511,-424.2229,35.593,-1963.5283717561,-1976.2517442401,-1988.106644268,-1821.9679889371 -gdb_110868,COC1C2CC(O)C12O,2.04027,1.52398,1.3623,1.9502,71.15,-0.2327,0.067,0.2997,1090.9929,0.157668,-460.110791,-460.101586,-460.100642,-460.144512,34.526,-1778.1672332281,-1789.2772800731,-1799.946188091,-1649.5605186961 -gdb_110869,COC1C2OC(C)C12C,2.19942,1.47007,1.22991,1.4609,79.42,-0.2229,0.0768,0.2997,1176.0256,0.180019,-424.176604,-424.166846,-424.165902,-424.21099,35.876,-1955.7987158941,-1968.339483259,-1980.194383287,-1814.494356747 -gdb_110870,COC1C2OC(C)C12O,2.2199,1.47649,1.23521,1.6342,71.96,-0.2237,0.0719,0.2956,1130.2013,0.156263,-460.098184,-460.088667,-460.087723,-460.132387,34.817,-1770.2562272651,-1781.170491302,-1791.83939932,-1641.951972071 -gdb_110871,OCC1C2CC(O)C12O,2.21324,1.31711,1.14882,2.0539,71.8,-0.2484,0.0697,0.318,1173.3807,0.157643,-460.112474,-460.103021,-460.102076,-460.146697,35.359,-1779.2233308751,-1790.177755488,-1800.846035997,-1650.9316258611 -gdb_110872,CC1CC2C(CO)C2C1,2.55724,1.14382,1.02331,1.9766,84.54,-0.2523,0.0708,0.3231,1318.8122,0.20715,-388.287054,-388.277866,-388.276921,-388.321276,35.555,-2161.4403177931,-2176.1164982851,-2189.156762814,-2006.9181090701 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-gdb_110881,CCN1C2CC(O)CC12,2.33926,1.39387,1.18419,2.1326,81.74,-0.2144,0.0699,0.2843,1189.3409,0.1951,-404.327835,-404.318835,-404.317891,-404.361551,34.749,-2038.426590978,-2052.331562909,-2064.779458942,-1889.9642366681 -gdb_110882,COC1C2CC(C)CC12,2.60404,1.22771,1.09413,1.0275,85.38,-0.2368,0.0789,0.3157,1277.0825,0.206401,-388.282473,-388.273292,-388.272348,-388.316473,35.203,-2158.565699064,-2173.2462721191,-2186.287164157,-2003.904183343 -gdb_110883,COC1C2CC(C)OC12,2.42088,1.50375,1.2401,0.7583,78.33,-0.2226,0.0801,0.3027,1135.5406,0.182275,-424.204296,-424.195341,-424.194397,-424.238323,33.645,-1973.1756951221,-1986.2203522141,-1998.075252242,-1831.646060244 -gdb_110884,COC1C2CC(O)CC12,2.30375,1.59669,1.30164,2.7218,77.77,-0.2385,0.0684,0.307,1095.973,0.18388,-424.212891,-424.204358,-424.203414,-424.245946,33.176,-1978.5691349771,-1991.8786008671,-2003.733500895,-1836.4295613511 -gdb_110885,COC1C2OC(C)OC12,2.57076,1.51806,1.27148,1.4965,71.58,-0.2348,0.077,0.3118,1086.7643,0.15786,-460.123995,-460.115271,-460.114327,-460.157712,32.182,-1786.4528620641,-1797.8647407381,-1808.5336487561,-1657.843637496 -gdb_110886,OCC1C2CC(O)CC12,2.29141,1.36988,1.15593,3.038,77.32,-0.2449,0.0638,0.3087,1175.7995,0.183807,-424.21263,-424.203693,-424.202749,-424.246405,34.281,-1978.4053551281,-1991.4613073821,-2003.31620741,-1836.7175879821 -gdb_110887,OCC1C2CC(O)CN12,2.31923,1.42225,1.18472,2.5246,74.14,-0.218,0.0656,0.2835,1137.9244,0.17177,-440.246736,-440.237839,-440.236895,-440.280863,33.499,-1851.2030057381,-1863.394878099,-1874.656782122,-1716.113495727 -gdb_110888,CCC1C2CC(C2)C1=O,2.82579,1.40222,1.13582,2.9201,82.28,-0.2288,-0.005,0.2238,1168.7132,0.184079,-387.106283,-387.098071,-387.097126,-387.139088,32.233,-2048.3475082681,-2061.8590320561,-2073.713304575,-1906.3070810641 -gdb_110889,CCC1C2CC(O2)C1=O,2.87721,1.43713,1.1531,2.7521,74.91,-0.2292,-0.0201,0.2091,1123.2029,0.159664,-423.021735,-423.01365,-423.012706,-423.054514,31.012,-1858.959644487,-1870.7731289211,-1881.442036939,-1730.0178401491 -gdb_110890,CCC1N2CC(C2)C1=O,2.52033,1.50917,1.13452,1.91,78.74,-0.2169,-0.0116,0.2053,1148.7795,0.172423,-403.132698,-403.124617,-403.123672,-403.165485,31.395,-1916.318987159,-1929.0235343731,-1940.284810887,-1780.64463876 -gdb_110891,CCN1C2CC(C2)C1=O,2.60475,1.47838,1.15269,3.6648,79.96,-0.2277,0.0298,0.2575,1149.3219,0.172557,-403.163067,-403.154825,-403.153881,-403.196655,31.408,-1935.3758079801,-1947.9793262451,-1959.241230268,-1800.2040942901 -gdb_110892,COC1C2CC(C2)C1=O,2.83311,1.52102,1.20643,2.2834,75.89,-0.2196,-0.0129,0.2066,1085.7916,0.160174,-423.019309,-423.011304,-423.01036,-423.051931,30.668,-1857.4373076531,-1869.3009928071,-1879.969900825,-1728.3969844021 -gdb_110893,COC1C2CC(N2)C1=O,2.87069,1.51795,1.2024,3.1933,72.39,-0.218,-0.0201,0.198,1072.8649,0.148353,-439.047353,-439.039388,-439.038444,-439.080029,30.115,-1726.4309987051,-1737.430603966,-1747.506515979,-1603.8019349071 -gdb_110894,COC1C2CC(O2)C1=O,2.90372,1.52953,1.20834,2.7849,68.52,-0.2218,-0.0294,0.1924,1053.0302,0.135529,-458.929648,-458.921728,-458.920783,-458.962355,29.503,-1664.8409903551,-1674.980280777,-1684.462569276,-1548.9689434691 -gdb_110895,OCC1C2CC(C2)C1=O,2.97005,1.4302,1.16807,3.9371,74.86,-0.2438,-0.0188,0.225,1094.1055,0.161419,-423.03044,-423.022835,-423.02189,-423.062493,30.252,-1864.4221103321,-1876.536799086,-1887.205079595,-1735.0247344601 -gdb_110896,OCC1C2CC(O2)C1=O,3.03107,1.45618,1.1812,3.5894,67.58,-0.2428,-0.0328,0.21,1052.9773,0.136876,-458.94474,-458.937198,-458.936254,-458.976861,29.176,-1674.3113561831,-1684.6878450071,-1694.1707610151,-1558.0715890231 -gdb_110897,OCC1N2CC(C2)C1=O,2.53722,1.55401,1.15382,3.2387,71.48,-0.2288,-0.0208,0.208,1080.8028,0.149551,-439.054665,-439.047057,-439.046113,-439.086979,29.643,-1731.019344513,-1742.242970487,-1752.3188825,-1608.163122457 -gdb_110898,CC1C2CC(C2)C1CO,2.70564,1.36441,1.12619,1.2704,84.77,-0.2605,0.0755,0.336,1192.9257,0.207854,-388.276999,-388.268392,-388.267448,-388.309768,34.532,-2155.1307147981,-2170.1714780191,-2183.212370057,-1999.6967354981 -gdb_110899,CC1C2CC(O2)C1CO,2.39704,1.51593,1.13315,1.2617,77.41,-0.2427,0.0756,0.3183,1153.9569,0.183496,-424.200348,-424.19182,-424.190876,-424.233271,33.301,-1970.6982895901,-1984.0108930251,-1995.865793053,-1828.4758847761 -gdb_110900,CCC1C2CC(C2)C1C,2.30474,1.44548,1.09177,0.0523,91.86,-0.287,0.0859,0.3729,1267.7341,0.231176,-352.355378,-352.346472,-352.345528,-352.388595,35.863,-2340.647475558,-2357.2783465851,-2371.505230633,-2172.3796821901 -gdb_110901,CCC1C2CC(C2)C1O,2.76197,1.36354,1.13867,1.5601,84.6,-0.2515,0.0668,0.3183,1198.8198,0.207648,-388.283412,-388.274792,-388.273848,-388.316229,34.661,-2159.1549300151,-2174.1875356191,-2187.228427657,-2003.7510711471 -gdb_110902,CCC1C2CC(O2)C1C,2.38293,1.47316,1.11204,1.5771,84.59,-0.2418,0.0832,0.325,1220.6573,0.206924,-388.278485,-388.269726,-388.268782,-388.311653,34.561,-2156.0631931721,-2171.0085750251,-2184.049467063,-2000.8795899631 -gdb_110903,CCC1C2CC(O2)C1O,2.90767,1.38492,1.16255,1.8926,77.32,-0.2437,0.0767,0.3204,1149.1316,0.183789,-424.207424,-424.199153,-424.198209,-424.240058,32.905,-1975.1385432741,-1988.6124165221,-2000.4673165501,-1832.734788359 -gdb_110904,COC1C2CC(C2)C1C,2.66476,1.44625,1.17022,0.9319,85.53,-0.2402,0.084,0.3242,1178.4329,0.207144,-388.273643,-388.264889,-388.263944,-388.306816,34.276,-2153.024794594,-2167.973313992,-2181.013578521,-1997.8443289301 -gdb_110905,COC1C2CC(C2)C1O,2.86594,1.45638,1.21097,1.6344,78.12,-0.2457,0.0813,0.327,1115.0662,0.184312,-424.203697,-424.195525,-424.19458,-424.236234,32.499,-1972.799817231,-1986.3358138701,-1998.190086389,-1830.3351939431 -gdb_110906,COC1C2CC(O2)C1C,2.4988,1.56491,1.18335,2.2534,78.39,-0.2351,0.0836,0.3186,1136.0149,0.182721,-424.193781,-424.185149,-424.184205,-424.227026,32.983,-1966.5774379871,-1979.8247804861,-1991.679680514,-1824.5570910711 -gdb_110907,COC1C2CC(O2)C1O,2.98939,1.48327,1.23416,2.3781,70.88,-0.2352,0.0746,0.3098,1068.3518,0.159677,-460.122997,-460.114884,-460.11394,-460.15548,31.456,-1785.8266080821,-1797.621894755,-1808.290802773,-1656.4430374081 -gdb_110908,OCC1C2CC(C2)C1O,2.945,1.40328,1.18369,2.1843,77.68,-0.2484,0.0617,0.3102,1116.4697,0.185203,-424.209017,-424.201085,-424.200141,-424.241066,32.461,-1976.1381651111,-1989.8247639101,-2001.679663938,-1833.367317431 -gdb_110909,OCC1C2CC(O2)C1O,3.03774,1.42404,1.1977,2.7549,69.77,-0.25,0.0663,0.3163,1072.1072,0.161358,-460.132053,-460.124431,-460.123487,-460.163994,30.74,-1791.5093295861,-1803.6127231781,-1814.2816311961,-1661.7856490341 -gdb_110910,CCC1C2C(CN12)C=O,4.25307,0.86172,0.84287,2.4622,80.32,-0.2416,-0.0273,0.2143,1449.1827,0.17016,-403.109131,-403.100133,-403.099189,-403.143526,33.086,-1901.5304825561,-1913.6596040171,-1924.92150804,-1766.8651686291 -gdb_110911,CCC1C2CC(C=O)C12,2.23836,1.38619,1.06388,2.5439,82.55,-0.24,-0.0197,0.2204,1237.0484,0.181616,-387.070627,-387.061481,-387.060537,-387.105019,33.963,-2025.9730473641,-2038.8984777461,-2050.753377774,-1884.9284769431 -gdb_110912,CCC1C2CC(C=O)N12,2.23765,1.47309,1.09717,3.172,79.09,-0.2334,-0.0266,0.2067,1190.8616,0.1699,-403.105957,-403.096998,-403.096054,-403.139928,33.156,-1899.5387689901,-1911.6923633021,-1922.954267325,-1764.6073912471 -gdb_110913,CCC1C2CN(C=O)C12,2.25638,1.39639,1.0362,4.0655,80.58,-0.2329,0.0244,0.2574,1228.7284,0.170921,-403.137396,-403.128497,-403.127553,-403.171705,32.833,-1919.2670244411,-1931.458269293,-1942.720173316,-1784.54774474 -gdb_110914,CCC1C2OC(C=O)C12,2.35659,1.39787,1.07507,3.5883,76.04,-0.2475,-0.0284,0.2191,1194.8839,0.157414,-422.985302,-422.976452,-422.975507,-423.019286,32.449,-1836.0976090901,-1847.431049139,-1858.099329648,-1707.9119530971 -gdb_110915,CCN1C2CC(C=O)C12,2.32727,1.42704,1.09909,2.7959,79.6,-0.2377,-0.0251,0.2125,1189.9987,0.169422,-403.106798,-403.097735,-403.096791,-403.141386,33.189,-1900.0665040591,-1912.1548374351,-1923.416741458,-1765.522299369 -gdb_110916,COC1C2CC(C=O)C12,2.64236,1.22845,1.01843,4.1612,76.45,-0.2314,-0.0165,0.215,1233.6038,0.158015,-422.987736,-422.978792,-422.977847,-423.022132,32.354,-1837.6249659961,-1848.8994201991,-1859.567700708,-1709.697843711 -gdb_110917,COC1C2CN(C=O)C12,2.57827,1.38333,1.13077,4.682,73.74,-0.2342,0.0264,0.2606,1139.3767,0.147012,-439.050918,-439.042333,-439.041389,-439.084736,31.065,-1728.6680682901,-1739.2786179711,-1749.354529984,-1606.7556197701 -gdb_110918,COC1C2NC(C=O)C12,2.43114,1.45835,1.17016,4.1083,72.38,-0.2253,-0.014,0.2113,1114.3098,0.146198,-439.020035,-439.011241,-439.010297,-439.054427,31.712,-1709.2887078431,-1719.768108143,-1729.844020156,-1587.736449489 -gdb_110919,COC1C2OC(C=O)C12,2.42623,1.5124,1.19757,3.4508,68.72,-0.2417,-0.0214,0.2203,1081.6613,0.133401,-458.901177,-458.89252,-458.891575,-458.935313,30.825,-1646.9751816161,-1656.651997905,-1666.134286404,-1531.999845091 -gdb_110920,OCC1C2C(CN12)C=O,4.10618,0.90092,0.87816,2.6716,72.93,-0.2486,-0.03,0.2186,1349.742,0.146874,-439.028185,-439.019438,-439.018493,-439.062416,31.721,-1714.4029061931,-1724.9117994161,-1734.98708392,-1592.7496188901 -gdb_110921,OCC1C2CC(C=O)C12,2.07342,1.81411,1.17091,4.2156,75.37,-0.2427,-0.0378,0.2049,1086.2889,0.159459,-422.997032,-422.988722,-422.987778,-423.029875,31.829,-1843.4582896601,-1855.1305845691,-1865.799492587,-1714.556645898 -gdb_110922,OCC1C2CC(C=O)N12,2.26405,1.49485,1.10964,2.261,71.95,-0.2392,-0.0316,0.2076,1130.6781,0.146562,-439.025032,-439.016309,-439.015365,-439.058781,31.905,-1712.4243703161,-1722.948323755,-1733.024235768,-1590.4686236751 -gdb_110923,OCC1C2CN(C=O)C12,2.18619,1.59832,1.11896,3.5221,73.11,-0.2345,0.0238,0.2583,1114.3978,0.147628,-439.056774,-439.048155,-439.047211,-439.091049,31.411,-1732.3427609941,-1742.9319753691,-1753.007887382,-1610.7170840871 -gdb_110924,OCC1C2OC(C=O)C12,2.38658,1.40403,1.0825,3.8341,68.64,-0.2525,-0.0352,0.2174,1137.5171,0.134163,-458.905894,-458.897307,-458.896363,-458.939648,31.162,-1649.9351415691,-1659.6558834881,-1669.1387994961,-1534.720096606 -gdb_110925,CCC1C2C(CN12)OC,4.00561,0.88334,0.85088,2.2683,82.93,-0.2212,0.0806,0.3018,1494.2916,0.193234,-404.288436,-404.278886,-404.277941,-404.323129,35.337,-2013.7033638871,-2027.2632058681,-2039.710474392,-1865.8540858701 -gdb_110926,CCC1C2C(CO)CN12,2.70469,1.03812,0.90927,2.7417,82.15,-0.2237,0.0688,0.2925,1405.3716,0.194069,-404.292004,-404.282384,-404.28144,-404.326951,35.691,-2015.9423159991,-2029.4582323501,-2041.906128383,-1868.2524252681 -gdb_110927,CCC1C2CC(CC)C12,2.55128,1.02888,0.89,0.1714,93.04,-0.2443,0.083,0.3274,1502.2287,0.229102,-352.334204,-352.324276,-352.323332,-352.369209,37.83,-2327.360599992,-2343.3501568211,-2357.577040869,-2160.2147927161 -gdb_110928,CCC1C2CC(CO)C12,2.61529,1.02577,0.88822,1.2037,86.01,-0.2464,0.0766,0.323,1445.422,0.205701,-388.254713,-388.244992,-388.244048,-388.289626,36.54,-2141.146049224,-2155.4877674191,-2168.528659457,-1987.0574492201 -gdb_110929,CCC1C2CC(CO)N12,2.41416,1.17724,0.97534,2.7197,82.03,-0.232,0.0673,0.2993,1337.4391,0.194376,-404.293631,-404.284178,-404.283234,-404.328293,35.528,-2016.9632731421,-2030.5839834961,-2043.031879529,-1869.0945423461 -gdb_110930,CCC1C2CC(OC)C12,2.50461,1.16096,0.97932,1.0962,86.32,-0.2428,0.0811,0.3239,1367.0117,0.205271,-388.254464,-388.24482,-388.243876,-388.289211,36.081,-2140.989799483,-2155.3798358711,-2168.420727909,-1986.7970329851 -gdb_110931,CCC1C2OC(CC)C12,2.60043,1.07355,0.92353,1.4933,85.95,-0.2306,0.0755,0.3061,1433.1358,0.204962,-388.254941,-388.24524,-388.244296,-388.289891,36.311,-2141.289121276,-2155.6433896511,-2168.684281689,-1987.2237391051 -gdb_110932,CCC1C2OC(CO)C12,2.65275,1.09542,0.93759,2.4358,78.66,-0.2416,0.064,0.3055,1359.256,0.181884,-424.176593,-424.167278,-424.166334,-424.211211,34.76,-1955.7918132951,-1968.610567147,-1980.4654671751,-1814.633036236 -gdb_110933,CCC1CC2C(CO)C12,2.58899,1.03245,0.88961,1.2212,85.97,-0.2478,0.0749,0.3227,1442.9603,0.205663,-388.253763,-388.244067,-388.243123,-388.288569,36.541,-2140.5499156741,-2154.9073215941,-2167.948213632,-1986.3941722071 -gdb_110934,CCC1CC2C(CO)N12,2.58692,1.07655,0.9112,0.3761,82.13,-0.2259,0.0684,0.2944,1396.5882,0.193974,-404.291193,-404.28161,-404.280666,-404.325888,35.805,-2015.4334062001,-2028.9725403841,-2041.420436417,-1867.5853832011 -gdb_110935,CCC1CC2C(OC)C12,2.25507,1.31401,0.99482,1.0706,85.94,-0.2369,0.0799,0.3167,1326.7561,0.205175,-388.252268,-388.242614,-388.24167,-388.286838,36.122,-2139.6117897191,-2153.9955510171,-2167.036443055,-1985.3079541281 -gdb_110936,CCC1CN2C(CO)C12,2.66684,1.04536,0.91113,2.1741,81.72,-0.2329,0.0686,0.3014,1403.2193,0.194271,-404.292588,-404.283056,-404.282112,-404.327405,35.596,-2016.3087812551,-2029.8799183981,-2042.327814431,-1868.537314354 -gdb_110937,CCC1OC2C(CO)C12,2.6632,1.06657,0.92419,1.8716,78.49,-0.2375,0.0664,0.3039,1374.7861,0.181674,-424.176166,-424.166726,-424.165782,-424.210933,35.01,-1955.5238669521,-1968.264182179,-1980.119082207,-1814.458588734 -gdb_110938,CCC1OC2C(OC)C12,2.50306,1.28761,1.07378,1.3304,78.92,-0.2275,0.0744,0.3019,1253.7681,0.181036,-424.170395,-424.160985,-424.160041,-424.204926,34.575,-1951.9025125131,-1964.66165301,-1976.516553038,-1810.689142171 -gdb_110939,CCN1C2CC(CO)C12,2.76894,1.04183,0.9101,1.2832,83.13,-0.229,0.0731,0.3021,1399.4392,0.193575,-404.290803,-404.281222,-404.280277,-404.325617,35.748,-2015.18867769,-2028.7290668921,-2041.176335416,-1867.4153282621 -gdb_110940,CCN1C2CC(OC)C12,2.65556,1.1755,1.00341,1.9027,83.3,-0.2276,0.0788,0.3064,1324.2417,0.19313,-404.289676,-404.280164,-404.27922,-404.32435,35.311,-2014.481475047,-2028.0651623701,-2040.513058403,-1866.620274359 -gdb_110941,COC1C2CC(CO)C12,2.53892,1.17939,0.99722,2.7385,78.57,-0.2413,0.0717,0.313,1294.6337,0.181951,-424.17428,-424.164873,-424.163929,-424.208716,34.818,-1954.3403849781,-1967.101408002,-1978.95630803,-1813.0674012811 -gdb_110942,COC1C2CC(OC)C12,2.25971,1.5106,1.10057,1.1361,79.4,-0.2416,0.0789,0.3205,1198.8771,0.181492,-424.170842,-424.161532,-424.160588,-424.205014,34.314,-1952.1830090361,-1965.0049004331,-1976.859800461,-1810.7443629631 -gdb_110943,COC1C2OC(CO)C12,2.54502,1.29368,1.07917,2.8555,71.54,-0.2364,0.0595,0.2959,1196.2599,0.157943,-460.091865,-460.082794,-460.08185,-460.126215,33.071,-1766.2909978941,-1777.485130945,-1788.154038963,-1638.078986523 -gdb_110944,COC1CC2C(CO)C12,2.53962,1.17224,0.9853,1.3643,79.29,-0.2451,0.0761,0.3211,1306.2444,0.181845,-424.174556,-424.165103,-424.164159,-424.209356,34.801,-1954.5135774621,-1967.245735072,-1979.1006351,-1813.469007041 -gdb_110945,COC1CN2C(CO)C12,2.61385,1.18023,0.99441,2.7185,75.18,-0.2383,0.061,0.2993,1277.5339,0.170321,-440.211442,-440.202178,-440.201234,-440.245961,33.918,-1829.055703092,-1841.0172796501,-1852.279183673,-1694.212176609 -gdb_110946,OCC1C2C(CO)CN12,1.95684,1.79328,1.15358,3.3016,73.64,-0.231,0.0414,0.2724,1115.4154,0.172068,-440.214704,-440.205989,-440.205045,-440.248049,33.333,-1831.1026374501,-1843.4087164491,-1854.670620472,-1695.522415401 -gdb_110947,OCC1C2CC(CO)C12,2.65851,1.02255,0.88897,0.9614,78.59,-0.2472,0.0703,0.3174,1386.4147,0.182393,-424.176056,-424.166598,-424.165654,-424.210808,35.212,-1955.4548409621,-1968.1838610271,-1980.038761055,-1814.380150109 -gdb_110948,OCC1C2CC(CO)N12,2.64363,1.07702,0.9073,0.9561,75.05,-0.2293,0.06,0.2893,1340.3633,0.17045,-440.210409,-440.201022,-440.200077,-440.245024,34.544,-1828.4074862951,-1840.2918792461,-1851.55315576,-1693.624200676 -gdb_110949,OCC1C2OC(CO)C12,2.68984,1.09268,0.93929,2.0363,71.27,-0.2482,0.054,0.3022,1300.9283,0.15867,-460.097318,-460.088302,-460.087358,-460.131592,33.425,-1769.7128044711,-1780.941450517,-1791.610358535,-1641.453102416 -gdb_110950,CC12CC(C1CO)C2=O,2.76263,1.26875,1.10557,4.1053,76.56,-0.2333,0.015,0.2483,1169.6257,0.158163,-422.988882,-422.979827,-422.978883,-423.022753,33.603,-1838.3440913101,-1849.5488920141,-1860.217800032,-1710.0875268001 -gdb_110951,CC12NC(C1CO)C2=O,2.80896,1.21122,1.01842,1.6135,73.5,-0.2471,0.0007,0.2478,1208.6541,0.146707,-439.027287,-439.018329,-439.017384,-439.061109,32.937,-1713.839403111,-1724.215891935,-1734.291176439,-1591.929464627 -gdb_110952,CC12OC(C1CO)C2=O,2.84236,1.22018,1.02306,1.6621,69.59,-0.256,-0.0122,0.2438,1190.064,0.133265,-458.90167,-458.892687,-458.891742,-458.935547,32.651,-1647.2845435531,-1656.7567919081,-1666.239080407,-1532.146682197 -gdb_110953,CCC1C2CC1(C)C2=O,2.62512,1.212,1.03345,3.1657,83.7,-0.2323,0.0155,0.2478,1280.5973,0.181519,-387.069021,-387.059705,-387.058761,-387.10321,34.938,-2024.9652679101,-2037.7840217621,-2049.63892179,-1883.7933131621 -gdb_110954,CCC1C2CC1(O)C2=O,2.73175,1.20688,1.04253,1.9203,76.28,-0.2399,0.0064,0.2463,1235.104,0.157686,-422.994278,-422.985064,-422.984119,-423.028685,33.873,-1841.7301298741,-1852.8351566471,-1863.5034371561,-1713.8099101881 -gdb_110955,CCC1C2NC1(C)C2=O,2.76848,1.21247,1.01935,2.0663,80.82,-0.2407,0.0068,0.2475,1264.6415,0.169992,-403.107458,-403.098257,-403.097313,-403.141462,34.209,-1900.480659999,-1912.4823971331,-1923.744301156,-1765.569990053 -gdb_110956,CCC1C2OC1(C)C2=O,2.80011,1.22056,1.02318,3.0088,76.8,-0.2494,-0.006,0.2435,1246.5991,0.156592,-422.982263,-422.973037,-422.972093,-423.016347,33.909,-1834.1906092391,-1845.288105904,-1855.957013922,-1706.067704146 -gdb_110957,CCN1C2CC1(C)C2=O,2.24172,1.39749,1.28089,2.0652,81.2,-0.2406,0.0082,0.2488,1158.3548,0.16913,-403.104323,-403.095078,-403.094134,-403.13832,34.421,-1898.5134192841,-1910.4875460221,-1921.749450045,-1763.5983567751 -gdb_110958,COC1C2CC1(C)C2=O,2.7717,1.28957,1.08822,2.841,76.95,-0.2344,0.0068,0.2412,1190.2657,0.15764,-422.986893,-422.977862,-422.976917,-423.0207,33.243,-1837.0959759091,-1848.3158368291,-1858.984117338,-1708.799250823 -gdb_110959,COC1C2CC1(O)C2=O,2.90183,1.28264,1.09759,1.9747,69.55,-0.2412,-0.0021,0.2391,1145.8366,0.133826,-458.910237,-458.90137,-458.900426,-458.94405,32.16,-1652.6604131561,-1662.205452555,-1671.688368563,-1537.482391224 -gdb_110960,COC1C2NC1(C)C2=O,2.87935,1.28581,1.0751,1.8934,74.27,-0.2415,-0.0005,0.241,1178.3981,0.145872,-439.018472,-439.009492,-439.008548,-439.052315,32.617,-1708.307911276,-1718.6705949021,-1728.746506915,-1586.4111504811 -gdb_110961,COC1C2OC1(C)C2=O,2.91292,1.28835,1.07744,3.059,70.28,-0.2498,-0.0142,0.2356,1163.5649,0.132494,-458.892226,-458.883216,-458.882272,-458.92616,32.32,-1641.3583485571,-1650.813654169,-1660.296570177,-1526.256255214 -gdb_110962,OCC1C2CC1(O)C2=O,2.84628,1.29024,1.13698,1.2235,68.76,-0.2457,-0.0013,0.2444,1111.9396,0.135066,-458.91569,-458.907134,-458.90619,-458.948995,32.06,-1656.0822197331,-1665.8224144311,-1675.305330439,-1540.5854232291 -gdb_110963,CC12CC(C1O)C2CO,2.53472,1.22914,1.12476,1.2105,79.23,-0.2473,0.0698,0.3171,1215.0794,0.181575,-424.167651,-424.158217,-424.157273,-424.201668,35.976,-1950.180627817,-1962.924708098,-1974.779608126,-1808.644717849 -gdb_110964,CC12OC(C1O)C2CO,2.66674,1.24659,1.12971,2.6647,71.87,-0.2475,0.062,0.3095,1171.4476,0.157453,-460.089375,-460.080316,-460.079371,-460.123139,34.245,-1764.7285004841,-1775.9301636431,-1786.598444152,-1636.148768839 -gdb_110965,CC1C2CC1(C)C2CO,2.43815,1.16095,1.03346,1.66,86.56,-0.2548,0.074,0.3288,1326.3721,0.205078,-388.240237,-388.230494,-388.22955,-388.274589,37.236,-2132.06222894,-2146.3901419371,-2159.431033975,-1977.6215963871 -gdb_110966,CC1C2CC1(O)C2CO,2.5793,1.2374,1.15714,3.1438,78.88,-0.2506,0.0623,0.3129,1207.1685,0.182072,-424.169903,-424.160667,-424.159722,-424.203601,35.649,-1951.593778085,-1964.4621051481,-1976.316377667,-1809.8576927461 -gdb_110967,CC1C2OC1(C)C2CO,2.58474,1.22925,1.12547,2.8758,79.44,-0.2304,0.0665,0.2969,1227.8624,0.180366,-424.159549,-424.149932,-424.148988,-424.19381,36.137,-1945.0965498991,-1957.725796033,-1969.580696061,-1803.713752127 -gdb_110968,CC1N2CC1(C)C2CO,2.38051,1.27004,1.08294,2.9189,82.91,-0.2328,0.0713,0.304,1262.5954,0.193809,-404.268826,-404.259321,-404.258377,-404.30307,36.14,-2001.397912397,-2014.9859922831,-2027.433888316,-1853.266882839 -gdb_110969,CC1N2CC1(O)C2CO,2.43256,1.27133,1.08874,3.3394,75.74,-0.2496,0.0613,0.311,1217.7866,0.170316,-440.198465,-440.189237,-440.188293,-440.232414,34.969,-1820.912518799,-1832.896685681,-1844.158589704,-1685.711312186 -gdb_110970,CCC1C2CC1(C)C2C,2.24712,1.21742,1.06896,0.23,93.98,-0.2807,0.095,0.3756,1360.6714,0.228433,-352.319939,-352.309938,-352.308994,-352.35456,38.485,-2318.409184107,-2334.3529327791,-2348.579816827,-2151.022413375 -gdb_110971,CCC1C2CC1(C)C2O,2.28536,1.22586,1.08006,1.6075,86.32,-0.2465,0.0735,0.3199,1306.8229,0.204767,-388.248174,-388.238417,-388.237472,-388.282573,37.346,-2137.0427678731,-2151.3618957441,-2164.402160273,-1982.6316282431 -gdb_110972,CCC1C2CC1(O)C2C,2.29072,1.22563,1.08285,1.1886,86.53,-0.2509,0.0805,0.3314,1311.82,0.204907,-388.247778,-388.238049,-388.237104,-388.282107,37.328,-2136.794274309,-2151.1309724321,-2164.171236961,-1982.3392090491 -gdb_110973,CCC1C2CC1(O)C2O,2.34124,1.23248,1.08337,1.5057,78.75,-0.2419,0.0645,0.3064,1261.4461,0.181407,-424.175028,-424.165619,-424.164674,-424.209007,36.081,-1954.8097617101,-1967.5695297161,-1979.423802235,-1813.2500064001 -gdb_110974,CCC1C2OC1(C)C2C,2.33147,1.24251,1.06192,1.8234,86.57,-0.2295,0.0911,0.3205,1323.231,0.203684,-388.240221,-388.230329,-388.229385,-388.274647,37.505,-2132.0521887961,-2146.286602952,-2159.32749499,-1977.6579919091 -gdb_110975,CCC1C2OC1(C)C2O,2.37899,1.25613,1.08435,1.482,79.37,-0.2338,0.0677,0.3015,1263.9836,0.18017,-424.167876,-424.158253,-424.157309,-424.202068,36.224,-1950.321817342,-1962.947298422,-1974.80219845,-1808.895721449 -gdb_110976,CCC1N2CC1(O)C2C,2.30299,1.28445,1.10175,1.5214,83.22,-0.2366,0.0731,0.3098,1270.5696,0.193475,-404.277549,-404.26795,-404.267006,-404.311854,36.483,-2006.8716734041,-2020.400767444,-2032.848663477,-1858.778921895 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-gdb_110993,COC1C2CC1(O)C=C2,2.70466,1.52493,1.25048,0.9605,76.29,-0.2223,0.0137,0.2359,1073.9425,0.1587,-422.978412,-422.970079,-422.969135,-423.011094,32.613,-1831.7740720801,-1843.431934282,-1854.1008423,-1702.771399369 -gdb_110994,COC1C2NC1(C)C=C2,2.62625,1.51855,1.19779,1.8333,80.52,-0.2133,0.0074,0.2208,1123.768,0.170578,-403.090605,-403.081978,-403.081033,-403.12378,33.199,-1889.905250822,-1902.267178122,-1913.528454636,-1754.4743759151 -gdb_110995,COC1C2OC1(C)C=C2,2.69882,1.52767,1.20527,2.4473,76.54,-0.2347,0.0036,0.2382,1102.8931,0.157518,-422.970658,-422.96209,-422.961146,-423.003791,32.658,-1826.9083672941,-1838.4187648811,-1849.087672899,-1698.188701142 -gdb_110996,OCC1C2CC1(O)C=C2,2.82427,1.48348,1.22769,3.0237,75.11,-0.2316,0.0062,0.2378,1066.8459,0.159689,-422.981223,-422.973139,-422.972194,-423.013456,32.579,-1833.5379998791,-1845.3521118221,-1856.020392331,-1704.2535756271 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-gdb_111105,COC1C2CC(C)C1O2,2.29527,1.57662,1.21766,1.7305,77.98,-0.2437,0.0741,0.3177,1136.6148,0.182976,-424.197874,-424.18923,-424.188286,-424.231147,33.037,-1969.1458323241,-1982.385644715,-1994.240544743,-1827.1430556601 -gdb_111106,COC1C2CC(O)C1O2,2.41831,1.63657,1.27789,2.4137,70.37,-0.2374,0.0603,0.2978,1056.9593,0.159919,-460.125461,-460.117315,-460.116371,-460.158482,31.313,-1787.3727902581,-1799.147369134,-1809.816277152,-1658.326819426 -gdb_111107,COC1C2CC1C(C)C2,2.94116,1.19192,1.08997,0.9786,85.72,-0.2426,0.0929,0.3355,1270.3984,0.206897,-388.273748,-388.264924,-388.26398,-388.307016,34.469,-2153.0906830391,-2167.995276807,-2181.036168845,-1997.96983073 -gdb_111108,COC1C2CC1C(C)O2,3.10265,1.20923,1.11094,0.8319,78.82,-0.2264,0.0858,0.3122,1219.4834,0.182622,-424.193094,-424.1845,-424.183556,-424.226168,33.165,-1966.146339304,-1979.4175271451,-1991.272427173,-1824.018688349 -gdb_111109,COC1C2CC1C(O)C2,2.95737,1.22703,1.11434,1.988,78.58,-0.2414,0.0784,0.3198,1205.7468,0.183402,-424.199076,-424.19053,-424.189585,-424.232117,33.226,-1969.9000981421,-1983.2014064151,-1995.055678934,-1827.7517393901 -gdb_111110,OCC1C2CC(O)C1O2,2.36691,1.48593,1.18,2.7955,70.27,-0.2442,0.0646,0.3087,1105.9515,0.159901,-460.123036,-460.114653,-460.113709,-460.156146,32.201,-1785.8510809331,-1797.476940176,-1808.145848194,-1656.860958402 -gdb_111111,OCC1C2CC1C(O)C2,2.8914,1.1703,1.07571,0.9218,78.31,-0.2551,0.0788,0.3338,1226.9225,0.183966,-424.202982,-424.194425,-424.193481,-424.236112,33.526,-1972.3511482961,-1985.6455539701,-1997.500453998,-1830.258637845 -gdb_111112,CCC1C2CC1C1CC21,3.22944,1.2415,1.13733,0.1457,88.62,-0.2475,0.0958,0.3433,1220.804,0.208391,-351.117221,-351.109293,-351.108348,-351.149554,32.838,-2191.544434559,-2207.0119039001,-2220.052168429,-2036.0928850071 -gdb_111113,CCC1C2CC1C1OC21,3.27003,1.26927,1.16214,1.7976,80.91,-0.2508,0.0916,0.3425,1168.0635,0.18424,-387.043523,-387.035846,-387.034902,-387.075704,31.234,-2008.9650434281,-2022.8122845311,-2034.667184559,-1866.533050608 -gdb_111114,CCC1C2CC1N1CC21,3.37432,1.23963,1.14771,1.5536,85.26,-0.2232,0.091,0.3143,1195.032,0.19665,-367.154417,-367.146612,-367.145668,-367.186684,31.993,-2066.2810879791,-2080.9365606741,-2093.384456707,-1917.1654968001 -gdb_111115,CCC1C2OC1C1CC21,3.43429,1.24351,1.14727,1.5698,80.92,-0.24,0.0896,0.3296,1182.9359,0.184076,-387.039189,-387.031434,-387.03049,-387.071353,31.559,-2006.2454194221,-2020.043714823,-2031.898614851,-1863.802758949 -gdb_111116,CCC1C2OC1C1NC21,3.4434,1.26438,1.16301,1.4201,77.57,-0.2331,0.079,0.3121,1153.5986,0.172503,-403.079496,-403.071872,-403.070927,-403.111596,30.771,-1882.9342533411,-1895.925572168,-1907.186848682,-1746.8288062591 -gdb_111117,CCC1C2OC1C1OC21,3.46079,1.2715,1.16999,0.2764,73.33,-0.2399,0.0711,0.311,1131.6954,0.159697,-422.961535,-422.953993,-422.953049,-422.993617,30.048,-1821.1836026871,-1833.3378245081,-1844.0067325261,-1691.804424576 -gdb_111118,CCN1C2CC1C1OC21,2.95472,1.51252,1.25926,1.6505,78.54,-0.2066,0.0779,0.2844,1082.8822,0.171714,-403.076153,-403.068477,-403.067533,-403.108711,30.758,-1880.836490754,-1893.795179113,-1905.057083136,-1745.0184427941 -gdb_111119,COC1C2CC1C1CC21,3.45832,1.29916,1.20127,0.9664,81.88,-0.2402,0.0946,0.3348,1137.2726,0.184552,-387.033886,-387.026206,-387.025262,-387.065939,31.198,-2002.917739195,-2016.7630977711,-2028.617997799,-1860.405425223 -gdb_111120,COC1C2CC1C1NC21,3.47311,1.3216,1.21765,1.6008,78.39,-0.2222,0.0823,0.3045,1108.4359,0.173009,-403.075792,-403.068254,-403.06731,-403.10775,30.418,-1880.609960005,-1893.6552446061,-1904.917148629,-1744.4154066451 -gdb_111121,COC1C2CC1C1OC21,3.49103,1.33019,1.22647,1.393,74.17,-0.2434,0.0882,0.3316,1086.0672,0.160231,-422.959765,-422.952319,-422.951375,-422.991689,29.677,-1820.0729117571,-1832.2873744421,-1842.95628246,-1690.594587224 -gdb_111122,COC1C2CC1N1CC21,3.56395,1.31646,1.21525,1.3121,78.44,-0.2192,0.0868,0.3059,1107.9665,0.172797,-403.06979,-403.062238,-403.061294,-403.10174,30.375,-1876.8436509871,-1889.8801504621,-1901.142054485,-1740.644077555 -gdb_111123,COC1C2NC1C1NC21,3.49748,1.33018,1.21923,2.6943,74.99,-0.2259,0.0746,0.3005,1092.1705,0.16134,-419.109984,-419.102501,-419.101557,-419.142038,29.751,-1753.461576389,-1765.652193732,-1776.32110175,-1623.70463786 -gdb_111124,COC1C2NC1C1OC21,3.5115,1.33918,1.22761,1.361,70.75,-0.2329,0.0728,0.3057,1070.1171,0.148577,-438.992627,-438.985238,-438.984294,-439.024631,29.025,-1692.0899411711,-1703.4509916161,-1713.526903629,-1569.039191325 -gdb_111125,COC1C2OC1C1CC21,3.59326,1.30736,1.20755,2.4316,74.3,-0.2411,0.0849,0.3261,1103.8079,0.160021,-422.949329,-422.941773,-422.940829,-422.981407,29.971,-1813.524227833,-1825.6696645281,-1836.338572546,-1684.142539686 -gdb_111126,COC1C2OC1C1NC21,3.59828,1.33057,1.22263,2.2497,70.91,-0.2317,0.073,0.3047,1075.7482,0.148425,-438.989804,-438.982391,-438.981446,-439.021788,29.196,-1690.3184832641,-1701.6644734931,-1711.739757997,-1567.2551832381 -gdb_111127,COC1C2OC1C1OC21,3.61201,1.3397,1.23114,1.0208,66.77,-0.2401,0.068,0.3081,1053.7465,0.135633,-458.871648,-458.864328,-458.863384,-458.903599,28.458,-1628.4454683551,-1638.961264177,-1648.4441801851,-1512.099024665 -gdb_111128,OCC1C2CC1C1CC21,3.30107,1.2546,1.15,1.3466,81.69,-0.2483,0.0775,0.3259,1159.6046,0.184977,-387.037628,-387.029921,-387.028977,-387.069822,31.535,-2005.265877873,-2019.0942937061,-2030.949193734,-1862.84204267 -gdb_111129,OCC1C2CC1C1NC21,3.33963,1.27348,1.1706,1.8182,78.24,-0.2226,0.0797,0.3023,1128.3727,0.173518,-403.07921,-403.071651,-403.070707,-403.111316,30.697,-1882.7547857671,-1895.786892679,-1907.048796702,-1746.6531037391 -gdb_111130,OCC1C2CC1C1OC21,3.36461,1.28077,1.1791,2.7395,73.95,-0.2515,0.074,0.3256,1105.7002,0.160785,-422.963468,-422.956007,-422.955063,-422.99553,29.938,-1822.396577584,-1834.601627634,-1845.270535652,-1693.004849293 -gdb_111131,OCC1C2CC1N1CC21,3.40248,1.27311,1.1657,2.5908,78.37,-0.2238,0.0727,0.2965,1128.561,0.173325,-403.074582,-403.067006,-403.066062,-403.106734,30.641,-1879.8506741151,-1892.872113374,-1904.134017397,-1743.7778575011 -gdb_111132,OCC1C2OC1C1CC21,3.51687,1.26048,1.16417,1.1415,73.9,-0.2404,0.0758,0.3163,1118.8936,0.160736,-422.959862,-422.952315,-422.951371,-422.991909,30.252,-1820.13378013,-1832.284864406,-1842.953772424,-1690.732639204 -gdb_111133,OCC1C2OC1C1NC21,3.54156,1.28003,1.18199,0.9841,70.54,-0.2342,0.0762,0.3104,1089.2995,0.149103,-438.999818,-438.992396,-438.991452,-439.031807,29.482,-1696.6023583901,-1707.942701038,-1718.018613051,-1573.542195909 -gdb_111134,OCC1C2OC1C1OC21,3.5605,1.28837,1.19056,1.4536,66.3,-0.2412,0.0655,0.3067,1066.7936,0.136268,-458.881754,-458.874414,-458.87347,-458.913734,28.763,-1634.7870743091,-1645.290319951,-1654.773235959,-1518.45882838 -gdb_111135,CC1(C)C2CC1C2CO,2.97112,1.17145,0.95235,1.4177,86.82,-0.2595,0.0783,0.3378,1325.7466,0.205196,-388.220199,-388.210685,-388.209741,-388.254304,36.939,-2119.488203598,-2133.9598161561,-2147.000708194,-1964.8925763221 -gdb_111136,CC1(C)C2OC1C2CO,3.0746,1.15716,0.94037,3.1369,79.39,-0.2363,0.0695,0.3057,1303.7619,0.180124,-424.139489,-424.12995,-424.129006,-424.174719,36.022,-1932.5087193591,-1945.186911195,-1957.041811223,-1791.733977808 -gdb_111137,CC1(O)C2CC1C2CO,3.07911,1.21398,0.98399,2.0401,79.55,-0.2489,0.0727,0.3216,1258.9564,0.181359,-424.160056,-424.150853,-424.149909,-424.193759,35.825,-1945.4146969621,-1958.303731822,-1970.15863185,-1803.6817491681 -gdb_111138,CC1(O)C2OC1C2CO,3.16669,1.2057,0.97771,3.0931,72.06,-0.2385,0.0612,0.2997,1231.3986,0.156423,-460.075913,-460.066692,-460.065748,-460.110275,34.867,-1756.2809743261,-1767.380981027,-1778.049889045,-1628.076493063 -gdb_111139,CCC1C2CC1C2(C)C,3.22209,1.06781,0.94105,0.0814,93.99,-0.2797,0.0921,0.3718,1419.1539,0.228624,-352.30679,-352.296911,-352.295967,-352.341446,38.312,-2310.158068266,-2326.1783730361,-2340.405257084,-2142.7932603491 -gdb_111140,CCC1C2CC1C2(C)O,3.31667,1.07678,0.95051,1.3665,86.5,-0.253,0.0763,0.3293,1361.4789,0.205012,-388.240677,-388.231205,-388.23026,-388.274595,37.111,-2132.3383329001,-2146.8363008361,-2159.876565365,-1977.625361441 -gdb_111141,CCC1C2OC1C2(C)C,3.36609,1.07728,0.95143,1.7527,86.67,-0.2344,0.0901,0.3245,1379.0607,0.20382,-388.229624,-388.219966,-388.219021,-388.263699,37.23,-2125.4024759231,-2139.7837271851,-2152.823991714,-1970.788023377 -gdb_111142,CCC1C2OC1C2(C)O,3.46982,1.08201,0.95843,1.8882,79.01,-0.2521,0.0756,0.3277,1324.5522,0.18076,-424.164055,-424.154943,-424.153999,-424.197649,35.389,-1947.9241054531,-1960.870243632,-1972.72514366,-1806.122759178 -gdb_111143,CCN1C2CC1C2(C)O,2.77567,1.34095,1.08263,1.9669,84.18,-0.2016,0.0736,0.2752,1217.0548,0.192436,-404.26054,-404.251082,-404.250138,-404.294681,36.628,-1996.198372823,-2009.8159456321,-2022.263841665,-1848.0027098381 -gdb_111144,COC1C2CC1C2(C)C,3.41771,1.123,0.98333,1.097,87.02,-0.2453,0.0909,0.3362,1328.6333,0.20481,-388.226966,-388.217411,-388.216467,-388.261073,36.61,-2123.7345570011,-2138.1804416901,-2151.221333728,-1969.1401847431 -gdb_111145,COC1C2CC1C2(C)O,3.52299,1.13251,0.99498,2.3958,79.65,-0.2455,0.0744,0.3199,1271.382,0.181063,-424.15952,-424.150329,-424.149385,-424.193059,35.447,-1945.0783521381,-1957.974917106,-1969.829817134,-1803.242492868 -gdb_111146,COC1C2NC1C2(C)O,3.71673,1.17856,1.01049,2.3866,76,-0.2314,0.0622,0.2936,1225.4427,0.169769,-440.188325,-440.179197,-440.178252,-440.222394,34.808,-1814.5495775391,-1826.596495321,-1837.857771835,-1679.4236720061 -gdb_111147,COC1C2OC1C2(C)C,3.51627,1.13157,0.98836,2.5928,79.93,-0.2338,0.0851,0.3189,1295.7847,0.179739,-424.140955,-424.131497,-424.130553,-424.175008,35.614,-1933.4286475531,-1946.157667618,-1958.012567646,-1791.915327909 -gdb_111148,COC1C2OC1C2(C)O,3.63077,1.1369,0.99794,2.4243,72.34,-0.2485,0.0692,0.3177,1240.7006,0.156633,-460.07431,-460.065402,-460.064458,-460.107847,33.783,-1755.2750773991,-1766.571494417,-1777.240402435,-1626.552901211 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-gdb_111153,CCC1C2OC1C21CO1,4.15357,1.03133,0.95546,3.174,76.35,-0.2443,0.0737,0.3181,1298.0932,0.157719,-422.923678,-422.915405,-422.914461,-422.956618,31.796,-1797.4279944741,-1809.1235072161,-1819.7924152341,-1668.587219085 -gdb_111154,CCN1C2CC1C21CN1,2.82141,1.3625,1.08662,1.4396,84.2,-0.2165,0.0761,0.2926,1199.6749,0.182803,-383.157606,-383.14918,-383.148236,-383.190705,33.14,-1919.678042836,-1933.0546521891,-1944.909552217,-1777.461913112 -gdb_111155,CCN1C2CC1C21CO1,2.87381,1.35626,1.08686,1.4409,80.25,-0.2243,0.078,0.3023,1182.113,0.170113,-403.042197,-403.033878,-403.032933,-403.0752,32.382,-1859.52879515,-1872.0839952221,-1883.345271736,-1723.989988695 -gdb_111156,COC1C2CC1C21CC1,3.98648,1.08903,0.99551,1.0323,84.51,-0.2453,0.0969,0.3422,1284.1025,0.182464,-387.006873,-386.998464,-386.99752,-387.039834,32.861,-1985.966838578,-1999.3547430931,-2011.209643121,-1844.024302778 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-gdb_111881,OCC1C2CCCCC12,2.44887,1.25127,1.14723,1.3006,84.95,-0.2536,0.0727,0.3264,1235.8973,0.208634,-388.286498,-388.277712,-388.276768,-388.31998,34.435,-2161.091422789,-2176.0198618991,-2189.060753937,-2006.1048574061 -gdb_111882,OCC1C2CCCCN12,2.51373,1.29679,1.19259,2.7491,81.71,-0.2073,0.0655,0.2728,1188.625,0.196534,-404.320198,-404.311532,-404.310587,-404.353481,33.725,-2033.6343047451,-2047.7488646821,-2060.196133206,-1884.9002390381 -gdb_111883,OCC1C2CCCOC12,2.55726,1.30393,1.18974,0.9605,77.94,-0.2276,0.0693,0.2968,1168.0106,0.184241,-424.201912,-424.193227,-424.192283,-424.235723,33.016,-1971.6797136661,-1984.893798188,-1996.748698216,-1830.0145368441 -gdb_111884,OCC1C2CCOCC12,2.57282,1.28853,1.17923,2.4527,77.5,-0.2426,0.0656,0.3082,1172.5352,0.184731,-424.207911,-424.199352,-424.198408,-424.241279,32.869,-1975.4441401571,-1988.737290813,-2000.592190841,-1833.500976848 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-gdb_111889,CC1=CC(CO)C2NC12,2.72902,1.24207,0.95474,2.3356,81.16,-0.2301,0.0136,0.2437,1279.6735,0.171608,-403.12769,-403.118866,-403.117922,-403.161176,33.621,-1913.176422087,-1925.4147301141,-1936.676634137,-1777.9407024791 -gdb_111890,CC1=CC(CO)C2OC12,2.77153,1.24833,0.96101,2.0587,77.05,-0.2381,0.0007,0.2388,1258.0353,0.158772,-423.011019,-423.00226,-423.001316,-423.04452,32.91,-1852.235258043,-1863.625801411,-1874.294709429,-1723.746515203 -gdb_111891,CC1=CC(CO)N2CC12,3.64581,1.13336,0.95436,2.8666,80.9,-0.223,0.0112,0.2342,1275.0635,0.171335,-403.127282,-403.1186,-403.117656,-403.160494,33.334,-1912.920398415,-1925.2478127201,-1936.509716743,-1777.5127413411 -gdb_111892,CCC1C=C(C)C2CC12,2.70044,1.20194,0.92832,0.2694,92.22,-0.2165,0.0282,0.2447,1378.0763,0.206142,-351.166893,-351.157659,-351.156715,-351.200704,35.797,-2222.7140616071,-2237.3620041941,-2250.402896232,-2068.189970357 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-gdb_111897,COC1C=C(C)C2NC12,2.9264,1.24955,0.97197,2.0499,82.27,-0.2255,0.0125,0.2379,1279.9248,0.170684,-403.115701,-403.106781,-403.105837,-403.149452,33.341,-1905.6532166861,-1917.8312838491,-1929.093187872,-1770.5837869631 -gdb_111898,COC1C=C(C)C2OC12,2.98162,1.25115,0.97471,2.7643,78.07,-0.24,-0.0006,0.2394,1261.5265,0.157893,-422.998395,-422.989538,-422.988594,-423.032185,32.62,-1844.3135844271,-1855.642631913,-1866.311539931,-1716.0061916881 -gdb_111899,NC1=NC(CO)C2OC12,2.76267,1.38076,1.02512,3.9542,70.13,-0.2367,0.0034,0.2401,1150.182,0.137389,-455.130701,-455.122694,-455.12175,-455.163224,30.954,-1630.128447493,-1640.212517123,-1649.695433131,-1513.780748785 -gdb_111900,CC1=CC(CO)C(=O)C1,3.2961,1.10473,0.87004,3.8894,78.55,-0.2457,-0.0292,0.2165,1339.1488,0.158406,-423.064583,-423.055614,-423.05467,-423.098449,33.497,-1885.8471501191,-1897.1059165971,-1907.774824615,-1757.5874480641 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-gdb_111913,COC1C=C(C)NC1=O,3.2315,1.19018,0.91019,3.1005,76.15,-0.2187,-0.0121,0.2066,1291.9884,0.146437,-439.121554,-439.112324,-439.11138,-439.155657,33.462,-1772.9927940141,-1783.19860039,-1793.274512403,-1651.2591855591 -gdb_111914,NC1=NC(CO)C(=O)N1,2.23269,1.47621,0.93372,5.5254,67.61,-0.2394,-0.0038,0.2356,1198.5636,0.125833,-471.257098,-471.248624,-471.24768,-471.290386,31.592,-1560.839531222,-1569.741373896,-1578.631293899,-1451.349250866 -gdb_111915,NCC1N=C(N)NC1=O,2.28938,1.42498,0.9203,4.7926,71.23,-0.2284,0.0034,0.2318,1236.7121,0.138198,-451.376084,-451.367328,-451.366384,-451.409599,32.669,-1623.233378601,-1632.846816481,-1642.329732489,-1507.147978655 -gdb_111916,CC1=CC(CO)C(O)C1,2.3846,1.19629,0.89371,0.8852,81.51,-0.2333,0.0253,0.2585,1364.9467,0.1818,-424.236618,-424.226951,-424.226007,-424.270998,36.289,-1993.4580410201,-2006.0559117041,-2017.910811732,-1852.1499168191 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-gdb_111937,OCC1N=C2OC3C1C23,4.04346,1.29688,1.18132,4.0011,69.8,-0.2275,-0.0657,0.1618,1041.5574,0.123133,-437.737487,-437.730234,-437.72929,-437.769251,28.656,-1532.329914825,-1541.999201006,-1550.889121009,-1422.499524591 -gdb_111938,CCC1C=CC(=O)C1=O,3.19285,1.18212,0.90967,5.0836,76.18,-0.2311,-0.0929,0.1382,1267.6784,0.135299,-421.870525,-421.861938,-421.860994,-421.904443,31.173,-1764.4166285111,-1774.1379979391,-1783.620913947,-1649.5605186961 -gdb_111939,CCN1C=CC(=O)C1=N,3.16137,1.29668,0.99627,4.4249,78.89,-0.2239,-0.0789,0.145,1188.7529,0.136798,-418.051658,-418.043174,-418.04223,-418.085409,31.015,-1717.204106369,-1726.9894817151,-1736.472397723,-1601.8830123851 -gdb_111940,CCN1C=CC(=O)C1=O,3.21172,1.26901,0.98112,5.8663,73.83,-0.2387,-0.0916,0.1471,1189.2499,0.124042,-437.941087,-437.932608,-437.931663,-437.975098,30.437,-1660.090747225,-1668.9907073721,-1677.879999866,-1551.670369714 -gdb_111941,CNC1C=CC(=O)C1=O,3.32618,1.19637,0.9157,5.5854,74.35,-0.2255,-0.0924,0.1331,1237.7323,0.123773,-437.901265,-437.892681,-437.891737,-437.935313,30.706,-1635.1020838271,-1643.936155529,-1652.826075532,-1526.704924149 -gdb_111942,COC1C=CC(=O)C1=O,3.17804,1.32972,0.9752,4.3201,69.86,-0.2294,-0.0967,0.1328,1155.2662,0.111274,-457.779443,-457.771107,-457.770163,-457.813061,29.625,-1570.9286209241,-1579.029762114,-1587.3266861121,-1468.999196509 -gdb_111943,OCC1C=CC(=O)C1=O,3.24275,1.20082,0.91855,4.6866,68.91,-0.2338,-0.0941,0.1397,1200.152,0.11184,-457.791536,-457.783173,-457.782229,-457.825225,29.88,-1578.5170872611,-1586.6012857081,-1594.898209706,-1476.632215985 -gdb_111944,CC1C(CO)C=CC1=O,2.87511,1.22518,0.93219,3.4697,77.8,-0.2348,-0.0416,0.1932,1254.3812,0.159086,-423.057971,-423.048922,-423.047978,-423.09215,33.455,-1881.6980606111,-1892.906626369,-1903.575534387,-1753.634768873 -gdb_111945,CCC1C=CC(=O)C1C,2.79701,1.21382,0.92676,3.5371,85.14,-0.2337,-0.0425,0.1912,1318.5239,0.182511,-387.136111,-387.126833,-387.125889,-387.170483,34.739,-2067.0648467201,-2079.9074459141,-2091.762345942,-1926.0077261191 -gdb_111946,CCC1C=CC(=O)C1O,2.74034,1.27913,0.99077,3.0523,78.06,-0.2485,-0.055,0.1935,1234.9023,0.15911,-423.062253,-423.05339,-423.052446,-423.096091,33.145,-1884.3850541491,-1895.7103365811,-1906.379244599,-1756.1077818421 -gdb_111947,CCC1C=CC(=O)N1C,3.00196,1.21702,0.92368,4.2493,82.45,-0.2341,-0.0261,0.2079,1300.5004,0.171064,-403.204059,-403.194748,-403.193804,-403.238363,33.957,-1961.098656908,-1973.0313680521,-1984.293272075,-1826.3762396621 -gdb_111948,CN1C(CO)C=CC1=O,2.47478,1.46709,1.15885,3.3341,74.42,-0.2451,-0.0336,0.2115,1111.8321,0.147825,-439.126002,-439.117122,-439.116178,-439.159731,32.374,-1775.7839540461,-1786.209388572,-1796.285300585,-1653.815657225 -gdb_111949,COC1C=CC(=O)C1C,3.17664,1.21783,0.94475,3.9061,78.91,-0.2376,-0.0493,0.1883,1254.7101,0.158309,-423.049963,-423.040752,-423.039808,-423.084967,33.21,-1876.6729685391,-1887.7798778391,-1898.448785857,-1749.1273717261 -gdb_111950,COC1C=CC(=O)C1O,3.20118,1.29256,0.99379,4.4917,71.49,-0.2304,-0.058,0.1724,1170.9523,0.135169,-458.970689,-458.961953,-458.961008,-459.005344,31.674,-1690.5945872241,-1700.2218303021,-1709.704118801,-1575.94492787 -gdb_111951,OCC1C=CC(=O)C1O,2.81305,1.29803,0.99927,2.3474,70.74,-0.249,-0.0543,0.1947,1169.6462,0.135779,-458.98405,-458.97543,-458.974485,-459.017653,31.818,-1698.9787349731,-1708.6787690951,-1718.1610575941,-1583.6689361511 -gdb_111952,CC1C=CC(CO)C1=O,2.91363,1.17219,0.93081,1.7084,77.28,-0.2409,-0.0189,0.222,1289.9597,0.158121,-423.053518,-423.044221,-423.043276,-423.08818,33.877,-1878.9037630341,-1889.9567065601,-1900.624987069,-1751.1435581431 -gdb_111953,CCC1C=CC(C)C1=O,2.8523,1.16097,0.92641,2.3374,84.64,-0.2371,-0.0159,0.2212,1354.4923,0.181599,-387.132763,-387.123255,-387.122311,-387.167654,35.14,-2064.9639465881,-2077.6622187121,-2089.51711874,-1924.2325031581 -gdb_111954,CCC1C=CC(O)C1=O,3.15978,1.14,0.89825,2.475,77.14,-0.25,-0.0283,0.2217,1318.669,0.158138,-423.054241,-423.045109,-423.044164,-423.088573,33.723,-1879.3574520411,-1890.5139345521,-1901.1822150611,-1751.3901691801 -gdb_111955,CCC1C=CN(C)C1=O,3.20768,1.16295,0.90777,2.9654,82.54,-0.2082,0,0.2082,1335.3281,0.170683,-403.202403,-403.192956,-403.192012,-403.236959,34.283,-1960.059502004,-1971.906871924,-1983.168775947,-1825.4952170261 -gdb_111956,CCC1N=CN(C)C1=N,3.22193,1.18455,0.92387,3.5305,83.02,-0.2235,-0.0023,0.2212,1318.6603,0.171582,-399.36115,-399.351716,-399.350771,-399.395768,33.963,-1898.799563388,-1910.6544634161,-1921.91573993,-1763.913993802 -gdb_111957,CCC1N=CN(C)C1=O,3.26543,1.18482,0.92679,2.4595,78.25,-0.2433,-0.0143,0.229,1299.9087,0.159563,-419.26602,-419.256759,-419.255815,-419.300499,32.951,-1851.375570713,-1862.450477054,-1873.119385072,-1723.140341509 -gdb_111958,CCN1C=CC(C)C1=O,2.73768,1.27436,1.02917,2.9995,81.98,-0.2074,0.0005,0.2079,1256.6947,0.170721,-403.204871,-403.195508,-403.194563,-403.2396,34.27,-1961.6081942161,-1973.5082748921,-1984.769551406,-1827.152468295 -gdb_111959,CCN1C=CC(O)C1=O,2.81876,1.27073,1.0235,4.1941,74.66,-0.2177,-0.0213,0.1964,1211.7131,0.147051,-439.121212,-439.112024,-439.111079,-439.156054,33.147,-1772.7781859361,-1783.0103476901,-1793.085632194,-1651.508306632 -gdb_111960,CCN1C=NC(C)C1=N,2.71643,1.30193,1.05179,3.593,82.12,-0.2222,-0.0017,0.2205,1235.4122,0.171638,-399.362958,-399.353682,-399.352738,-399.397484,33.935,-1899.93409966,-1911.88814611,-1923.150050133,-1764.990799246 -gdb_111961,CCN1C=NC(C)C1=O,2.76042,1.29073,1.05007,2.5535,77.43,-0.242,-0.0135,0.2284,1224.6805,0.159564,-419.268198,-419.259001,-419.258057,-419.303122,32.943,-1852.742285315,-1863.857352232,-1874.52626025,-1724.786297616 -gdb_111962,CN1C=CC(CO)C1=O,3.26916,1.17312,0.91303,2.5396,75.16,-0.2093,-0.0004,0.2089,1270.6606,0.147206,-439.123006,-439.113767,-439.112823,-439.157379,33.019,-1773.903937082,-1784.1040958771,-1794.18000789,-1652.339756057 -gdb_111963,CN1C=NC(CO)C1=N,3.24636,1.20604,0.93774,5.3084,75.6,-0.231,-0.0121,0.2189,1246.1169,0.148684,-435.284144,-435.275172,-435.274228,-435.318296,32.237,-1714.144372485,-1724.511448674,-1734.587360687,-1592.081321805 -gdb_111964,CN1C=NC(CO)C1=O,3.29729,1.20279,0.93883,4.1682,70.89,-0.2503,-0.0243,0.226,1229.2282,0.136601,-455.188362,-455.179541,-455.178597,-455.222429,31.262,-1666.311243942,-1675.884521246,-1685.367437254,-1550.93241913 -gdb_111965,CNC1C=CC(O)C1=O,3.32508,1.15632,0.90948,2.8782,74.43,-0.2284,-0.0281,0.2003,1281.7971,0.146814,-439.086744,-439.077698,-439.076753,-439.120925,33.122,-1751.1492057241,-1761.4704737561,-1771.54575826,-1629.464542971 -gdb_111966,COC1C=CC(C)C1=O,3.02387,1.20917,0.94912,3.1905,78.42,-0.2385,-0.0235,0.215,1287.1039,0.157433,-423.039955,-423.030586,-423.029641,-423.074978,33.592,-1870.3928584671,-1881.4006213451,-1892.068901854,-1742.8591843251 -gdb_111967,COC1C=CC(O)C1=O,3.34128,1.18789,0.92797,3.3997,70.99,-0.2549,-0.0322,0.2226,1245.3268,0.134003,-458.961767,-458.952814,-458.95187,-458.996049,32.148,-1684.9959519261,-1694.4870255511,-1703.969941559,-1570.1122317151 -gdb_111968,COC1C=CN(C)C1=O,3.30066,1.22491,0.94337,3.6651,76.24,-0.2154,-0.0165,0.1989,1259.5623,0.146501,-439.107276,-439.097986,-439.097041,-439.141886,32.735,-1764.0332205121,-1774.2013763481,-1784.276660852,-1642.6177591201 -gdb_111969,OCC1C=CC(O)C1=O,3.20106,1.15599,0.90829,1.8911,69.85,-0.2525,-0.0313,0.2212,1249.2691,0.134703,-458.974876,-458.965967,-458.965023,-459.008994,32.432,-1693.2219674071,-1702.740651428,-1712.223567436,-1578.23533572 -gdb_111970,CC1C(O)C=CC1CO,2.30561,1.31764,1.06142,1.5094,79.47,-0.2503,0.0115,0.2618,1230.6116,0.182447,-424.227804,-424.218291,-424.217347,-424.261883,36.034,-1987.9271766941,-2000.6216837641,-2012.476583792,-1846.430172284 -gdb_111971,CC1C=CC(CO)C1C,3.19901,1.06731,0.88323,1.2945,87.07,-0.2308,0.0283,0.259,1396.0214,0.205691,-388.299397,-388.289715,-388.288771,-388.333474,37.318,-2169.1856613801,-2183.5518524261,-2196.592744464,-2014.5724638521 -gdb_111972,CC1C=CC(CO)C1O,3.27614,1.1048,0.90743,1.5255,80.36,-0.2344,0.0282,0.2625,1333.2513,0.181928,-424.228424,-424.218833,-424.217888,-424.262644,36.211,-1988.3162322741,-2000.9617936421,-2012.8160661611,-1846.9077066331 -gdb_111973,CCC1C=CC(C)C1C,3.16351,1.05141,0.87524,0.1969,94.38,-0.2313,0.0267,0.258,1466.4073,0.229069,-352.377966,-352.368038,-352.367094,-352.412243,38.634,-2354.8216488501,-2370.8112056791,-2385.038089727,-2187.219015022 -gdb_111974,CCC1C=CC(C)C1O,3.25123,1.08595,0.897,1.3639,87.76,-0.2348,0.0267,0.2616,1404.7029,0.20523,-388.306541,-388.296703,-388.295759,-388.341014,37.527,-2173.668585676,-2187.9368853181,-2200.977777356,-2019.303881712 -gdb_111975,CCC1C=CC(O)C1C,2.26405,1.29993,1.05264,1.6802,86.69,-0.2501,0.01,0.2601,1293.3023,0.205928,-388.306374,-388.296655,-388.295711,-388.340615,37.293,-2173.5637916731,-2187.9067648861,-2200.947656924,-2019.0535056211 -gdb_111976,CCC1C=CC(O)C1O,2.3622,1.32,1.07579,2.3598,79.53,-0.2516,-0.002,0.2497,1234.4985,0.182927,-424.236646,-424.227441,-424.226497,-424.270581,35.353,-1993.4756112721,-2006.3633911141,-2018.218291142,-1851.8882455661 -gdb_111977,COC1C=CC(C)C1C,3.23167,1.12143,0.92211,1.0755,87.95,-0.2402,0.0206,0.2609,1371.4862,0.204993,-388.29491,-388.285104,-388.28416,-388.329408,37.056,-2166.3700284971,-2180.658408427,-2193.699300465,-2012.021012258 -gdb_111978,COC1C=CC(C)C1O,3.08286,1.23912,0.98589,1.7162,80.68,-0.2485,0.013,0.2615,1267.6005,0.181882,-424.226152,-424.21673,-424.215786,-424.260373,35.428,-1986.8905318261,-1999.6421422151,-2011.497042243,-1845.482633694 -gdb_111979,COC1C=CC(O)C1C,2.18742,1.49616,1.20871,2.495,80,-0.2513,0.0003,0.2516,1163.8782,0.182039,-424.224658,-424.215183,-424.214239,-424.258884,35.46,-1985.95303338,-1998.6713857921,-2010.52628582,-1844.5482727931 -gdb_111980,COC1C=CC(O)C1O,2.22861,1.54606,1.26941,3.0855,72.71,-0.2502,-0.0104,0.2398,1095.4044,0.159163,-460.151631,-460.142734,-460.14179,-460.185074,33.66,-1803.7947007881,-1815.0980204051,-1825.7669284231,-1675.0135387541 -gdb_111981,OCC1C=CC(O)C1O,2.42384,1.33468,1.08026,1.7775,72.3,-0.2551,-0.0006,0.2545,1173.4169,0.159481,-460.158024,-460.149033,-460.148089,-460.19189,34.038,-1807.8063658251,-1819.0506995961,-1829.719607614,-1679.290640098 -gdb_111982,CC12CC1C(CO)C=C2,3.97273,1.04908,0.93474,1.3444,84.14,-0.2232,0.0238,0.247,1322.3111,0.182653,-387.085562,-387.076604,-387.07566,-387.118898,34.655,-2035.344894279,-2048.3882963531,-2060.243196381,-1893.6376743541 -gdb_111983,CC12CN1C(CO)C=C2,3.28906,1.2326,1.02926,2.5269,80.14,-0.2259,0.0054,0.2313,1215.2795,0.171093,-403.12658,-403.117943,-403.116999,-403.159593,33.6,-1912.479887097,-1924.8355393071,-1936.09744333,-1776.947355732 -gdb_111984,CC12NC1C(CO)C=C2,4.05988,1.0671,0.94282,2.221,80.3,-0.2308,0.0089,0.2397,1292.2802,0.171372,-403.126571,-403.117779,-403.116835,-403.159816,33.857,-1912.4742395161,-1924.732627831,-1935.994531854,-1777.087290239 -gdb_111985,CC12OC1C(CO)C=C2,4.19035,1.08066,0.9528,0.6408,76.47,-0.2409,0.0056,0.2464,1267.2723,0.158289,-423.012737,-423.00394,-423.002996,-423.046062,33.262,-1853.3133185051,-1864.6800165311,-1875.348924549,-1724.7141340811 -gdb_111986,CCC1C=CC2(C)CC12,3.89506,1.0367,0.92466,0.2203,91.53,-0.2226,0.0222,0.2448,1392.8607,0.206029,-351.163929,-351.154732,-351.153788,-351.197506,35.964,-2220.854124931,-2235.5252853511,-2248.566177389,-2066.183196575 -gdb_111987,CCC1C=CC2(C)NC12,4.00236,1.05913,0.93663,1.5378,87.98,-0.2258,0.0169,0.2427,1359.485,0.194545,-367.20502,-367.195943,-367.194999,-367.238561,35.183,-2098.0349259061,-2111.8922071531,-2124.340103186,-1949.7187811931 -gdb_111988,CCC1C=CC2(C)OC12,4.10065,1.06821,0.94249,1.6769,83.87,-0.2404,0.0042,0.2446,1336.8474,0.181683,-387.091179,-387.082146,-387.081202,-387.12477,34.552,-2038.8696123321,-2051.8659512311,-2063.720851259,-1897.3224072021 -gdb_111989,CCC1C=CC2(O)CC12,3.95881,1.04479,0.92976,1.2618,83.77,-0.2269,0.0177,0.2447,1334.0315,0.18227,-387.085472,-387.076538,-387.075594,-387.118798,34.89,-2035.288418469,-2048.3468807591,-2060.201780787,-1893.5749234541 -gdb_111990,COC1C=CC2(C)CC12,4.00253,1.10088,0.9762,0.9426,85.06,-0.2279,0.0119,0.2399,1300.5157,0.182028,-387.077425,-387.068423,-387.067479,-387.111012,34.326,-2030.2388535461,-2043.254645224,-2055.109545252,-1888.68913838 -gdb_111991,COC1C=CC2(C)NC12,4.11885,1.10266,0.9746,2.1349,81.49,-0.2254,0.0075,0.2329,1285.0934,0.170412,-403.114314,-403.105422,-403.104477,-403.147834,33.593,-1904.782861703,-1916.9784991181,-1928.239775632,-1769.5684774011 -gdb_111992,COC1C=CC2(C)OC12,4.23607,1.10787,0.97646,2.7241,77.36,-0.2449,-0.0051,0.2398,1266.7606,0.157599,-422.999343,-422.9905,-422.989556,-423.032892,32.947,-1844.9084629591,-1856.2462955711,-1866.915203589,-1716.449840551 -gdb_111993,COC1C=CC2(O)CC12,4.0663,1.11112,0.98246,1.1168,77.24,-0.2313,0.0067,0.238,1242.0558,0.158243,-422.998342,-422.989596,-422.988652,-423.031712,33.26,-1844.2803264501,-1855.6790274351,-1866.347935453,-1715.7093799311 -gdb_111994,OCC1C=CC2(O)CC12,4.03939,1.0578,0.94039,2.3218,76.45,-0.2277,0.0195,0.2472,1263.5182,0.158884,-423.007069,-422.998373,-422.997429,-423.04015,33.582,-1849.7565974931,-1861.1866739281,-1871.855581946,-1721.004300873 -gdb_111995,CC1C2C(CO)N=CN12,2.89756,1.30633,1.16311,2.5332,75.23,-0.2383,-0.0088,0.2294,1131.7038,0.160752,-419.183194,-419.174918,-419.173974,-419.215978,31.705,-1799.4015102791,-1811.094512985,-1821.763421003,-1670.1026533201 -gdb_111996,CC1C2C=CC(CO)C12,2.69223,1.28006,1.1113,1.4041,83.34,-0.2225,0.0218,0.2443,1200.46,0.183351,-387.079615,-387.070857,-387.069913,-387.112741,34.054,-2031.6130982561,-2044.7820021301,-2056.636902158,-1889.7741014411 -gdb_111997,CC1C2C=CC(CO)N12,2.5039,1.476,1.22699,2.6094,79.49,-0.2219,0.0034,0.2252,1108.5743,0.171729,-403.117628,-403.109178,-403.108234,-403.150475,33.039,-1906.8624265291,-1919.3354229221,-1930.597326945,-1771.2257286701 -gdb_111998,CCC1C=CC2C(C)C12,2.64791,1.26379,1.0975,0.221,90.6,-0.2217,0.0204,0.2421,1265.0464,0.20673,-351.157848,-351.148847,-351.147902,-351.191239,35.367,-2217.038242702,-2231.8323948861,-2244.872659415,-2062.2505976721 -gdb_111999,CCC1C=CC2C(O)C12,2.75918,1.30076,1.14217,1.4889,83.06,-0.2216,0.0071,0.2287,1193.1883,0.183164,-387.083739,-387.075111,-387.074167,-387.116804,33.957,-2034.200945372,-2047.4514254161,-2059.306325444,-1892.3236705081 -gdb_112000,CN1C2C=CC(CO)C12,2.84201,1.29361,1.12713,1.3574,79.89,-0.2211,0.0089,0.23,1164.2183,0.171312,-403.111265,-403.102614,-403.101669,-403.144347,33.213,-1902.869586762,-1915.2164538461,-1926.47773036,-1767.380353518 -gdb_112001,COC1C=CC2C(C)C12,2.65719,1.40435,1.18801,0.8791,84.13,-0.2281,0.01,0.2381,1161.8513,0.182657,-387.07279,-387.06393,-387.062986,-387.106211,33.771,-2027.330349331,-2040.4352472871,-2052.290147315,-1885.676467671 -gdb_112002,COC1C=CC2C(O)C12,2.76087,1.48603,1.24714,2.4046,76.58,-0.2241,0.0035,0.2276,1081.8229,0.159653,-422.999884,-422.991608,-422.990664,-423.032614,32.01,-1845.2479453281,-1856.941575543,-1867.610483561,-1716.2753930491 -gdb_112003,COC1C=CC2C1N2C,3.28389,1.17972,1.09651,1.9364,81.06,-0.2229,-0.0023,0.2207,1215.554,0.170539,-403.106241,-403.097501,-403.096557,-403.139727,32.908,-1899.7169815461,-1912.0080003291,-1923.269904352,-1764.4812619381 -gdb_112004,OCC1C=CC2C(O)C12,2.78692,1.31043,1.15121,1.9063,75.58,-0.2273,-0.0001,0.2272,1133.1086,0.159743,-423.005242,-422.996781,-422.995837,-423.038168,32.799,-1848.6101385501,-1860.1876796001,-1870.856587618,-1719.760578035 -gdb_112005,CC12CC1C=CC2CO,2.50954,1.38665,1.0791,1.4088,83.41,-0.223,0.024,0.2471,1201.624,0.182651,-387.08528,-387.076362,-387.075418,-387.118546,34.606,-2035.1679367411,-2048.2364391751,-2060.091339203,-1893.4167911861 -gdb_112006,CC12CN1C=NC2CO,2.721,1.3956,1.11672,2.3201,75.31,-0.2456,-0.0081,0.2374,1140.58,0.16017,-419.18997,-419.18156,-419.180616,-419.222835,32.194,-1803.653511263,-1815.262427763,-1825.931335781,-1674.405482533 -gdb_112007,CC12NC1C=CC2CO,2.51547,1.41156,1.08947,2.0413,79.64,-0.2307,0.0076,0.2383,1175.7578,0.171366,-403.126471,-403.117692,-403.116748,-403.159709,33.834,-1912.411488616,-1924.678034548,-1935.939938571,-1777.0201467761 -gdb_112008,CC12OC1C=CC2CO,2.55243,1.44204,1.09903,0.8488,75.71,-0.2419,0.0037,0.2456,1150.4937,0.158315,-423.01228,-423.003495,-423.00255,-423.045585,33.244,-1853.026546892,-1864.4007750261,-1875.069055535,-1724.414812288 -gdb_112009,CCC1C=CC2CC12C,2.46982,1.36951,1.0666,0.27,90.69,-0.2225,0.0225,0.245,1264.603,0.206041,-351.163825,-351.154677,-351.153733,-351.197335,35.906,-2220.788863995,-2235.4907723561,-2248.531664394,-2066.0758925361 -gdb_112010,CCC1C=CC2CC12O,2.53847,1.37236,1.07085,1.3434,83.51,-0.2259,0.0186,0.2445,1220.1901,0.18223,-387.086716,-387.077792,-387.076848,-387.120046,34.863,-2036.0690396651,-2049.1337770451,-2060.988677073,-1894.3580546861 -gdb_112011,CCC1C=CC2NC12C,2.48874,1.40032,1.08146,1.5362,87.17,-0.2251,0.0156,0.2407,1235.4956,0.194585,-367.204931,-367.195885,-367.194941,-367.238449,35.125,-2097.979077605,-2111.8558116311,-2124.303707664,-1949.6485001851 -gdb_112012,CCC1C=CC2OC12C,2.50845,1.42425,1.086,1.7193,82.98,-0.2415,0.0026,0.244,1212.9551,0.181744,-387.090807,-387.081801,-387.080856,-387.124357,34.514,-2038.636178984,-2051.6494606261,-2063.503733145,-1897.063245985 -gdb_112013,COC1C=CC2CC12C,2.48438,1.48703,1.13795,0.8566,84.31,-0.228,0.0119,0.2399,1177.7124,0.182012,-387.077731,-387.068755,-387.067811,-387.111236,34.299,-2030.4308713001,-2043.4629782121,-2055.31787824,-1888.829700396 -gdb_112014,COC1C=CC2CC12O,2.55904,1.48951,1.14304,1.0557,76.98,-0.231,0.0077,0.2387,1133.2804,0.158388,-423.000491,-422.991835,-422.990891,-423.033697,33.132,-1845.6288432911,-1857.084020086,-1867.752928104,-1716.954985296 -gdb_112015,COC1C=CC2NC12C,2.52233,1.50833,1.13111,2.0259,80.72,-0.2253,0.0061,0.2314,1159.8082,0.170424,-403.114528,-403.105654,-403.10471,-403.148002,33.56,-1904.9171486291,-1917.124081206,-1928.385985229,-1769.6738989131 -gdb_112016,COC1C=CC2OC12C,2.54584,1.53184,1.13159,2.6695,76.53,-0.2453,-0.0069,0.2384,1139.9673,0.157603,-422.999532,-422.990687,-422.989743,-423.033072,32.946,-1845.0270621601,-1856.3636397541,-1867.032547772,-1716.562792171 -gdb_112017,OCC1C=CC2CC12O,2.52592,1.59379,1.19363,2.7467,75.99,-0.2289,0.0167,0.2456,1078.0667,0.159338,-423.01145,-423.00307,-423.002126,-423.044046,33.113,-1852.5057144221,-1864.134083701,-1874.802991719,-1723.4490759371 -gdb_112018,CCC1C=CC2CC1C2,3.29509,1.22327,1.08054,0.2196,90.4,-0.2298,0.0208,0.2506,1248.8582,0.208398,-351.157678,-351.149479,-351.148535,-351.190245,33.348,-2216.931566172,-2232.2289805741,-2245.269872612,-2061.6268537261 -gdb_112019,CCC1C=CC2CC1O2,3.38861,1.26566,1.11565,1.5762,82.85,-0.2325,0.0047,0.2372,1190.3761,0.18422,-387.079153,-387.071127,-387.070183,-387.111708,31.951,-2031.3231890981,-2044.9514295601,-2056.806329588,-1889.1258846441 -gdb_112020,COC1C=CC2CC1C2,3.36688,1.30613,1.14823,0.8899,84.02,-0.2373,0.012,0.2492,1162.6834,0.184377,-387.073064,-387.065026,-387.064082,-387.10569,31.755,-2027.502286797,-2041.1229971511,-2052.977897179,-1885.3495354821 -gdb_112021,COC1C=CC2CC1O2,3.5024,1.32138,1.15969,2.6039,76.49,-0.2355,-0.0027,0.2329,1123.1168,0.160071,-422.990706,-422.98284,-422.981895,-423.023331,30.374,-1839.4886677261,-1851.4395766311,-1862.10785714,-1710.4502270021 -gdb_112022,OCC1C=CC2CC1C2,3.35332,1.23945,1.0932,1.4265,83.02,-0.2289,0.0223,0.2512,1183.4631,0.18491,-387.079237,-387.071239,-387.070294,-387.1116,32.098,-2031.375899854,-2045.021710568,-2056.875983087,-1889.058113672 -gdb_112023,OCC1C=CC2CC1O2,3.45275,1.2813,1.12797,0.56,75.44,-0.2338,0.0057,0.2395,1126.4308,0.160761,-423.000725,-422.992903,-422.991959,-423.033063,30.705,-1845.7756803971,-1857.7541996981,-1868.423107716,-1716.5571445901 -gdb_112024,CCC1C=CC2CCC12,3.2875,1.18064,0.98302,0.1994,90.83,-0.2319,0.0251,0.257,1312.4782,0.207613,-351.161823,-351.153225,-351.15228,-351.195062,33.849,-2219.5325909771,-2234.5796292881,-2247.619893817,-2064.6495645791 -gdb_112025,CCC1C=CC2COC12,3.17083,1.28166,1.04311,1.4418,83.8,-0.2412,0.0169,0.2581,1227.1645,0.183927,-387.086342,-387.078009,-387.077065,-387.119533,32.02,-2035.8343512991,-2049.2699464981,-2061.124846526,-1894.0361425691 -gdb_112026,CCC1C=CC2OCC12,3.33262,1.19992,0.99761,2.0404,82.95,-0.2389,0.0105,0.2494,1258.7755,0.183971,-387.083137,-387.074785,-387.073841,-387.116362,32.08,-2033.8231849541,-2047.2468574821,-2059.10175751,-1892.0463115301 -gdb_112027,COC1C=CC2CCC12,3.25555,1.2951,1.05633,0.9353,84.42,-0.2402,0.0177,0.2579,1211.3657,0.183689,-387.077662,-387.069248,-387.068303,-387.111005,32.173,-2030.387573179,-2043.7723401491,-2055.626612668,-1888.6847458171 -gdb_112028,COC1C=CC2COC12,3.27534,1.35391,1.08854,2.4665,77.51,-0.2387,0.0089,0.2477,1154.3363,0.159818,-422.994897,-422.986754,-422.98581,-423.028083,30.382,-1842.1185579451,-1853.8956468571,-1864.564554875,-1713.43214977 -gdb_112029,COC1C=CC2OCC12,3.33736,1.313,1.07384,2.5551,76.58,-0.2407,0.003,0.2437,1158.8662,0.160106,-422.998462,-422.990348,-422.989404,-423.031569,30.392,-1844.3556275301,-1856.150914203,-1866.819822221,-1715.6196461441 -gdb_112030,OCC1C=CC2CCC12,3.32302,1.1843,0.98573,1.5039,83.16,-0.2367,0.017,0.2537,1251.4573,0.184273,-387.082772,-387.074384,-387.07344,-387.115892,32.616,-2033.594144169,-2046.995226373,-2058.850126401,-1891.7513823 -gdb_112031,OCC1C=CC2COC12,3.22171,1.30194,1.05804,0.5832,76.35,-0.2414,0.0185,0.2599,1159.5221,0.160583,-423.008016,-422.999924,-422.99898,-423.040934,30.717,-1850.3508485161,-1862.1599403871,-1872.828848405,-1721.4962679291 -gdb_112032,OCC1C=CC2OCC12,3.3924,1.21525,1.00946,2.044,75.71,-0.2404,0.0115,0.2519,1191.2621,0.16055,-423.004456,-422.996332,-422.995388,-423.037499,30.773,-1848.1169164761,-1859.9059280591,-1870.574836077,-1719.3407745141 -gdb_112033,CCC1C=CC=CC=C1,2.47824,1.38987,1.17153,0.1983,92.86,-0.2099,-0.0332,0.1767,1187.8545,0.184381,-349.977911,-349.969371,-349.968427,-350.010929,33.339,-2104.468775683,-2117.7751040281,-2129.630004056,-1962.818031568 -gdb_112034,COC1C=CC=CC=C1,2.50005,1.51293,1.26693,0.9833,87.09,-0.2211,-0.0368,0.1843,1099.7094,0.160364,-385.892666,-385.884401,-385.883457,-385.925545,31.566,-1914.6435381291,-1926.3446984521,-1937.01360647,-1786.020508363 -gdb_112035,OCC1C=CC=CC=C1,2.47207,1.44036,1.20407,1.6655,85.41,-0.2157,-0.0424,0.1733,1116.7025,0.161384,-385.900616,-385.892445,-385.891501,-385.933268,31.847,-1919.6322346791,-1931.3923808481,-1942.061288866,-1790.8667603701 -gdb_112036,CC1(C)CC=CC1CO,2.2099,1.34164,1.04729,1.5283,86.05,-0.2377,0.0207,0.2584,1274.9981,0.205086,-388.301858,-388.292094,-388.29115,-388.335906,37.855,-2170.729961029,-2185.0446963371,-2198.085588375,-2016.0985657401 -gdb_112037,CC1(C)OC=NC1CO,2.45396,1.35306,1.10515,2.5118,74.72,-0.2471,0.0157,0.2628,1185.4256,0.170513,-440.306789,-440.297528,-440.296584,-440.341319,34.709,-1888.886803715,-1900.8502628,-1912.112166823,-1754.050179831 -gdb_112038,CC1(O)CC=CC1CO,2.26126,1.37311,1.06536,2.1847,79.47,-0.2349,0.0265,0.2615,1221.7806,0.181407,-424.230416,-424.220903,-424.219959,-424.264248,36.654,-1989.5662302021,-2002.2607372721,-2014.1156373,-1847.914231069 -gdb_112039,CCC1C=CCC1(C)C,2.18821,1.3373,1.04658,0.117,93.62,-0.2326,0.0277,0.2603,1330.5047,0.228436,-352.380931,-352.370965,-352.370021,-352.415077,39.08,-2356.682213035,-2372.6479245221,-2386.87480857,-2188.9973755281 -gdb_112040,CCC1C=CCC1(C)O,2.22911,1.35646,1.05497,1.2311,86.68,-0.2352,0.0248,0.26,1283.732,0.204759,-388.309443,-388.299673,-388.298729,-388.343486,37.992,-2175.4896167941,-2189.8005870481,-2202.841479086,-2020.8550839601 -gdb_112041,CCC1N=COC1(C)C,2.38706,1.34149,1.09092,1.7647,82.09,-0.2422,0.0267,0.2688,1250.1596,0.193372,-404.38321,-404.373499,-404.372555,-404.418014,36.467,-2073.174901853,-2086.633714885,-2099.081610918,-1925.395277335 -gdb_112042,COC1C=CCC1(C)C,2.21546,1.45159,1.11272,1.0291,87.21,-0.2412,0.0209,0.2621,1241.4037,0.204499,-388.297881,-388.288057,-388.287113,-388.332123,37.454,-2168.2343577361,-2182.5114425041,-2195.552334542,-2013.7246991931 -gdb_112043,COC1C=CCC1(C)O,2.27038,1.45772,1.11556,1.2661,80.06,-0.2415,0.0171,0.2586,1198.8306,0.180897,-424.226367,-424.216797,-424.215852,-424.260434,36.306,-1987.0254462611,-1999.684185318,-2011.538457837,-1845.520911743 -gdb_112044,CCC1C=CCC11CC1,2.34399,1.40125,1.02387,0.1094,90.85,-0.2336,0.027,0.2606,1283.8165,0.206448,-351.159145,-351.150154,-351.149209,-351.192874,35.242,-2217.8521218751,-2232.6525491491,-2245.692813678,-2063.2765748871 -gdb_112045,CCC1C=CCC11CO1,2.39546,1.41004,1.02177,1.8131,83.58,-0.244,0.0204,0.2644,1246.0763,0.182321,-387.085854,-387.077047,-387.076103,-387.119641,33.703,-2035.528126907,-2048.6662828401,-2060.521182868,-1894.1039135411 -gdb_112046,CCC1N=COC11CC1,2.5599,1.43179,1.03892,1.5456,79.63,-0.2344,0.0226,0.257,1210.1079,0.171139,-403.154189,-403.145539,-403.144594,-403.188069,32.704,-1929.804783078,-1942.152277671,-1953.413554185,-1794.816302016 -gdb_112047,COC1C=CCC11CC1,2.28983,1.56785,1.06951,0.9279,84.83,-0.2437,0.0172,0.2608,1203.1247,0.182447,-387.075301,-387.066456,-387.065512,-387.109408,33.599,-2028.9060244301,-2042.0203350211,-2053.875235049,-1887.682613944 -gdb_112048,COC1C=CCC11CN1,2.30224,1.60687,1.0565,1.9363,80.91,-0.2369,0.014,0.2508,1181.5324,0.171362,-403.117005,-403.108342,-403.107398,-403.150925,32.661,-1906.4714884221,-1918.8108253981,-1930.072729421,-1771.50810772 -gdb_112049,COC1C=CCC11CO1,2.31756,1.59947,1.05666,1.7261,77.35,-0.2444,0.0108,0.2552,1168.707,0.158405,-423.000074,-422.991446,-422.990502,-423.034284,32.026,-1845.3671720381,-1856.8399190851,-1867.508827103,-1717.323333079 -gdb_112050,OCC1C=CCC11CC1,2.379,1.41327,1.02991,1.6611,83.24,-0.2354,0.0154,0.2508,1223.3984,0.183203,-387.080867,-387.072137,-387.071193,-387.11444,33.898,-2032.3987395241,-2045.58521365,-2057.440113678,-1890.840239232 -gdb_112051,OCC1C=CCC11CN1,2.41019,1.41886,1.03212,1.1,79.76,-0.2375,0.0116,0.2491,1199.5947,0.171942,-403.123319,-403.114736,-403.113792,-403.156812,33.003,-1910.433580248,-1922.823117944,-1934.085021967,-1775.202253203 -gdb_112052,OCC1C=CCC11CO1,2.43409,1.41997,1.02675,2.3533,76.13,-0.2467,0.0089,0.2556,1186.1911,0.158987,-423.006961,-422.998417,-422.997473,-423.040561,32.38,-1849.6888265211,-1861.2142843241,-1871.883192342,-1721.2622070721 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-gdb_112121,CCC1N=COCC1O,2.80703,1.27662,1.0278,1.3221,75.85,-0.2476,0.0143,0.2619,1228.4373,0.171413,-440.299448,-440.290293,-440.289349,-440.333625,33.782,-1884.280260146,-1896.3102351851,-1907.572139208,-1749.222125585 -gdb_112122,COC1C=CCCC1C,2.07124,1.54599,1.03291,0.9034,88.11,-0.2416,0.017,0.2587,1271.8208,0.206222,-388.302711,-388.293217,-388.292273,-388.336924,35.995,-2171.265226206,-2185.7493889441,-2198.790280982,-2016.737369902 -gdb_112123,COC1C=CCCC1O,2.18222,1.53133,1.04,2.2258,80.8,-0.2471,0.0085,0.2556,1221.2183,0.183293,-424.231207,-424.222174,-424.22123,-424.264978,34.396,-1990.0625898211,-2003.0583012111,-2014.913201239,-1848.372312639 -gdb_112124,COC1C=CCOC1C,2.21476,1.56264,1.04556,2.0462,81.58,-0.2388,0.01,0.2488,1221.2736,0.181868,-424.220147,-424.210865,-424.209921,-424.254276,34.524,-1983.1223402811,-1995.9618019301,-2007.816701958,-1841.6567113211 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-gdb_112161,COC1CC(=O)C(C)=C1,3.24983,1.06509,0.83925,3.5506,80.53,-0.2384,-0.044,0.1945,1387.8299,0.157668,-423.059554,-423.050095,-423.049151,-423.094522,33.703,-1882.691407358,-1893.642694426,-1904.311602444,-1755.1232202211 -gdb_112162,COC1OC(=N)C(C)=C1,3.34397,1.15535,0.91175,2.4048,77.96,-0.2541,-0.0299,0.2242,1300.9913,0.146876,-439.112134,-439.103085,-439.102141,-439.146243,32.591,-1767.0816592341,-1777.401044739,-1787.476956752,-1645.3518158331 -gdb_112163,COC1OC(=O)C(C)=C1,3.38658,1.15504,0.91278,3.6043,72.3,-0.2691,-0.0437,0.2254,1282.1774,0.134667,-459.012891,-459.00395,-459.003006,-459.047015,31.653,-1717.0767220421,-1726.575325775,-1736.0582417831,-1602.093855409 -gdb_112164,NC1=NC(CO)CC1=O,3.20148,1.13488,0.88119,1.8441,72.26,-0.245,-0.0622,0.1828,1272.7935,0.136568,-455.184292,-455.175582,-455.174638,-455.218013,32.484,-1663.757282312,-1673.400213115,-1682.883129123,-1548.161339386 -gdb_112165,CC1(C)C(CO)CC1=O,2.32814,1.19639,1.03308,2.8851,79.02,-0.2331,-0.0149,0.2182,1281.9192,0.179585,-424.235874,-424.225609,-424.224665,-424.271104,37.622,-1992.9911743241,-2005.2137946261,-2017.0686946541,-1852.216432773 -gdb_112166,CC1(C)C(CO)NC1=O,2.42068,1.20608,1.01121,4.0228,76.06,-0.2399,0.041,0.2809,1269.9268,0.168955,-440.309941,-440.299753,-440.298809,-440.345035,36.919,-1890.8647120831,-1902.2464703251,-1913.5083743481,-1756.3820032751 -gdb_112167,CC1(C)C(CO)OC1=N,2.3855,1.24866,1.03757,1.2663,76.38,-0.2625,0.026,0.2885,1253.1389,0.169319,-440.289449,-440.279611,-440.278667,-440.324087,36.181,-1878.0057976551,-1889.607184047,-1900.86908807,-1743.2369447431 -gdb_112168,CC1(C)C(CO)OC1=O,2.39132,1.24949,1.03854,3.0257,71.37,-0.2708,0.0079,0.2787,1234.7321,0.157325,-460.193827,-460.184125,-460.183181,-460.228388,35.157,-1830.2730705521,-1841.0712454241,-1851.7401534421,-1702.1934635801 -gdb_112169,CC1(N)C(CO)OC1=N,2.41491,1.25185,1.02672,0.457,73.1,-0.2487,0.0198,0.2685,1234.7788,0.158494,-456.334105,-456.324398,-456.323454,-456.368645,35.743,-1757.4236682151,-1768.218078033,-1778.8869860511,-1628.970693388 -gdb_112170,CC1(N)C(CO)OC1=O,2.45341,1.24936,1.0349,3.553,68,-0.2611,0.0036,0.2646,1212.9112,0.146264,-476.23582,-476.226178,-476.225234,-476.270388,34.813,-1708.019884645,-1717.966529804,-1728.0424418171,-1586.322044203 -gdb_112171,CC1(O)C(CO)CC1=O,2.54782,1.16339,0.97328,1.2326,72.07,-0.2463,-0.0297,0.2166,1265.8113,0.1558,-460.161985,-460.151826,-460.150882,-460.197458,36.556,-1810.2919289741,-1820.803332233,-1831.472240251,-1682.7846102101 -gdb_112172,CC1(O)C(CO)NC1=N,2.557,1.18616,0.99188,1.8475,73.92,-0.236,0.0319,0.2679,1258.0753,0.157459,-456.329722,-456.319734,-456.31879,-456.36439,36.695,-1754.6732962681,-1765.291376057,-1775.960284075,-1626.300642593 -gdb_112173,CC1(O)C(CO)NC1=O,2.49821,1.21374,1.00716,3.3862,69.07,-0.2411,0.0263,0.2675,1228.9415,0.145287,-476.234485,-476.224559,-476.223615,-476.269223,35.738,-1707.1821601301,-1716.950592733,-1727.026504746,-1585.5909962181 -gdb_112174,CC1(O)C(CO)OC1=N,2.45183,1.25634,1.03425,1.0965,69.46,-0.2701,0.013,0.283,1212.1394,0.145443,-476.213912,-476.204263,-476.203319,-476.248438,35.129,-1694.2724174731,-1704.2146700691,-1714.2905820821,-1572.548221653 -gdb_112175,CC1(O)C(CO)OC1=O,2.43673,1.26109,1.03493,2.7318,64.53,-0.2651,-0.0044,0.2606,1194.2045,0.133454,-496.116562,-496.107081,-496.106137,-496.150949,34.085,-1645.4553548181,-1654.614476182,-1664.09739219,-1530.38149938 -gdb_112176,CCC1CC(=O)C1(C)C,2.43877,1.14799,0.96647,2.8251,86.2,-0.232,-0.0132,0.2187,1372.5766,0.203014,-388.315877,-388.305365,-388.304421,-388.351202,38.933,-2179.5270097001,-2193.3723682761,-2206.413260314,-2025.6969434041 -gdb_112177,CCC1CC(=O)C1(C)O,2.51008,1.16215,0.97341,2.2842,79.3,-0.2444,-0.0258,0.2186,1324.2151,0.17918,-424.241813,-424.231405,-424.230461,-424.277303,37.872,-1996.717950275,-2008.8508367901,-2020.705736818,-1856.1063610641 -gdb_112178,CCC1NC(=O)C1(C)C,2.40335,1.19118,0.99774,3.6807,83.27,-0.2382,0.0397,0.2779,1335.1322,0.192413,-404.389569,-404.379173,-404.378229,-404.424745,38.2,-2077.165231584,-2090.194200951,-2102.642096984,-1929.619040414 -gdb_112179,CCC1NC(=O)C1(C)O,2.47312,1.20063,0.99717,2.7692,76.21,-0.2394,0.0255,0.265,1292.4924,0.168783,-440.314535,-440.304411,-440.303467,-440.349381,37,-1893.747488429,-1905.1694072471,-1916.43131127,-1759.109157389 -gdb_112180,CCC1OC(=N)C1(C)C,2.37139,1.23228,1.02657,2.681,83.87,-0.257,0.035,0.2919,1317.7677,0.192401,-404.36903,-404.358795,-404.357851,-404.404059,37.721,-2064.2768242331,-2077.406822549,-2089.854718582,-1916.63838924 -gdb_112181,CCC1OC(=N)C1(C)O,2.44016,1.24063,1.02479,1.77,76.89,-0.2643,0.0216,0.286,1275.7582,0.168628,-440.294137,-440.284108,-440.283164,-440.328984,36.641,-1880.947559847,-1892.42909202,-1903.690996043,-1746.309856316 -gdb_112182,CCC1OC(=O)C1(C)C,2.37461,1.23507,1.02921,4.1114,78.76,-0.2632,0.0171,0.2804,1297.8864,0.180413,-424.273526,-424.263426,-424.262482,-424.308478,36.696,-2016.6181431921,-2028.944302479,-2040.799202507,-1875.668954139 -gdb_112183,CCC1OC(=O)C1(C)N,2.43927,1.23498,1.02549,4.3163,75.38,-0.2553,0.0124,0.2677,1276.1261,0.16947,-440.315827,-440.305824,-440.30488,-440.350703,36.304,-1894.5582300571,-1906.056077464,-1917.3179814871,-1759.938724287 -gdb_112184,CCC1OC(=O)C1(C)O,2.42149,1.24768,1.02744,3.4515,71.86,-0.258,0.0046,0.2626,1256.1153,0.156642,-460.196894,-460.187031,-460.186087,-460.231616,35.597,-1832.1976406551,-1842.894786578,-1853.563694596,-1704.219062632 -gdb_112185,CCN1CC(=O)C1(C)C,2.4695,1.21038,1.01683,2.5899,83.64,-0.2205,-0.0186,0.2019,1311.3094,0.190998,-404.352663,-404.342289,-404.341345,-404.387725,38.132,-2054.00638443,-2067.049158995,-2079.497055028,-1906.388657234 -gdb_112186,COC1CC(=O)C1(C)C,2.50854,1.22636,1.0246,2.8416,79.88,-0.2346,-0.018,0.2166,1279.1403,0.178842,-424.232383,-424.222022,-424.221078,-424.267707,37.426,-1990.8005404051,-2002.962919843,-2014.817819871,-1850.0847847 -gdb_112187,COC1CC(=O)C1(C)O,2.60004,1.23451,1.02914,2.2191,72.75,-0.2409,-0.0312,0.2097,1234.2432,0.155014,-460.157151,-460.146919,-460.145975,-460.192646,36.353,-1807.2585504681,-1817.7241455701,-1828.3930535881,-1679.765036902 -gdb_112188,CCC1CC(=O)C11CC1,2.52586,1.23258,0.93141,3.0008,84.36,-0.2347,-0.0161,0.2186,1330.779,0.181113,-387.096636,-387.087253,-387.086308,-387.131277,35.006,-2042.293928945,-2055.070639694,-2066.924912213,-1901.4056082651 -gdb_112189,CCC1CC(=O)C11CN1,2.52421,1.24299,0.92425,4.3058,80.72,-0.2328,-0.0256,0.2072,1312.9936,0.169814,-403.132079,-403.122888,-403.121944,-403.166423,34.111,-1915.930559088,-1927.9385713121,-1939.200475335,-1781.2332422021 -gdb_112190,CCC1CC(=O)C11CO1,2.55914,1.24137,0.92035,3.5662,76.91,-0.2421,-0.0375,0.2046,1299.8103,0.157101,-423.013532,-423.00445,-423.003506,-423.047768,33.351,-1853.8121881601,-1865.0000461211,-1875.6689541391,-1725.7846644351 -gdb_112191,CCC1NC(=N)C11CO1,2.56551,1.27781,0.9401,3.6461,78.77,-0.2396,0.0135,0.2531,1285.7406,0.158554,-419.177582,-419.168567,-419.167623,-419.211415,33.598,-1795.879929771,-1807.109203326,-1817.778111344,-1667.239329753 -gdb_112192,CCC1NC(=O)C11CC1,2.51733,1.27589,0.94776,3.7584,80.98,-0.2429,0.0319,0.2748,1298.2749,0.170402,-403.165684,-403.156424,-403.15548,-403.199877,34.38,-1937.017999033,-1948.9827131361,-1960.244617159,-1802.225928288 -gdb_112193,CCC1NC(=O)C11CN1,2.48957,1.29108,0.94769,5.1317,77.33,-0.238,0.0224,0.2604,1277.6617,0.159091,-419.201203,-419.192083,-419.191139,-419.235374,33.506,-1810.7023198601,-1821.8657049701,-1832.534612988,-1682.273817884 -gdb_112194,CCC1NC(=O)C11CO1,2.51928,1.28831,0.94622,4.364,73.56,-0.247,0.0108,0.2578,1263.5372,0.146349,-439.083191,-439.074162,-439.073218,-439.117349,32.77,-1748.919666247,-1759.251601932,-1769.327513945,-1627.220570787 -gdb_112195,CCC1OC(=N)C11CC1,2.50596,1.31328,0.97287,2.8058,81.63,-0.2529,0.0283,0.2812,1281.8188,0.170437,-403.145299,-403.13626,-403.135316,-403.179223,33.862,-1924.2262280681,-1936.32962166,-1947.591525683,-1789.265357402 -gdb_112196,CCC1OC(=N)C11CN1,2.48455,1.32798,0.97081,4.011,78.24,-0.2543,0.0165,0.2708,1262.129,0.159158,-419.180679,-419.171833,-419.170889,-419.214437,32.917,-1797.823325144,-1809.15864772,-1819.827555738,-1669.135661951 -gdb_112197,CCC1OC(=N)C11CO1,2.52771,1.32195,0.96717,3.2087,74.52,-0.268,0.003,0.2711,1248.7913,0.146385,-439.062668,-439.053906,-439.052962,-439.096418,32.194,-1736.04129904,-1746.540779628,-1756.616691641,-1614.0861799081 -gdb_112198,CCC1OC(=O)C11CC1,2.51279,1.3153,0.97467,4.31,76.53,-0.2678,0.0113,0.279,1262.1298,0.158534,-423.050172,-423.041291,-423.040347,-423.084021,32.767,-1876.80411792,-1888.11810519,-1898.787013208,-1748.533748212 -gdb_112199,CCC1OC(=O)C11CN1,2.48764,1.33047,0.97148,5.2435,73.04,-0.2597,-0.0011,0.2586,1243.0393,0.147206,-439.085004,-439.076307,-439.075363,-439.118691,31.867,-1750.0573400641,-1760.597608737,-1770.67352075,-1628.062687865 -gdb_112200,CCC1OC(=O)C11CO1,2.523,1.32617,0.96798,4.2834,69.35,-0.2719,-0.0149,0.257,1229.6725,0.134448,-458.965796,-458.957191,-458.956246,-458.999461,31.131,-1687.5241856871,-1697.233632444,-1706.715920943,-1572.2532924231 -gdb_112201,CCN1CC(=O)C12CC2,2.5845,1.3071,0.9651,2.7243,81.68,-0.2181,-0.021,0.1971,1273.3184,0.169225,-403.128025,-403.11889,-403.117946,-403.162052,34.169,-1913.386637602,-1925.4297903301,-1936.691694353,-1778.490400363 -gdb_112202,COC1CC(=O)C11CC1,2.57425,1.32738,0.97843,3.0824,78.27,-0.2366,-0.0192,0.2175,1242.4116,0.157195,-423.011897,-423.002777,-423.001833,-423.046205,33.358,-1852.786210945,-1863.950223564,-1874.619131582,-1724.8038678681 -gdb_112203,COC1CC(=O)C11CN1,2.58699,1.33584,0.97356,4.4104,74.59,-0.2351,-0.0286,0.2065,1223.1696,0.145922,-439.047195,-439.038259,-439.037315,-439.08126,32.46,-1726.3318522831,-1736.722146305,-1746.798058318,-1604.574398486 -gdb_112204,COC1CC(=O)C11CO1,2.61813,1.33324,0.97141,3.6374,70.7,-0.2437,-0.0414,0.2023,1209.9459,0.133067,-458.927455,-458.918606,-458.917662,-458.961483,31.763,-1663.4648631181,-1673.021197679,-1682.504113687,-1548.421755621 -gdb_112205,OCC1CC(=O)C11CC1,2.54024,1.23774,0.93594,1.3475,77.03,-0.2421,-0.0235,0.2186,1269.563,0.157759,-423.017112,-423.007975,-423.007031,-423.051601,33.714,-1856.0586703801,-1867.212015346,-1877.880923364,-1728.1899064321 -gdb_112206,OCC1CC(=O)C11CN1,2.6301,1.36501,1.00211,4.4052,73.38,-0.2345,-0.0269,0.2076,1177.4567,0.146764,-439.054393,-439.045555,-439.044611,-439.088263,32.688,-1730.8486620651,-1741.3004519691,-1751.376363982,-1608.9688440131 -gdb_112207,OCC1CC(=O)C11CO1,2.58247,1.25698,0.92975,4.1817,69.89,-0.2441,-0.0392,0.2048,1234.2438,0.133596,-458.933349,-458.924474,-458.92353,-458.967514,32.074,-1667.1634011641,-1676.703420491,-1686.186336499,-1552.2062624 -gdb_112208,OCC1NC(=N)C11CO1,2.57987,1.29585,0.94978,2.2914,71.27,-0.25,0.0015,0.2516,1218.7361,0.135342,-455.097607,-455.088915,-455.087971,-455.131342,32.075,-1609.361664647,-1619.015890612,-1628.49880662,-1493.7745068471 -gdb_112209,OCC1NC(=O)C11CC1,2.52784,1.29936,0.96959,4.152,73.66,-0.245,0.0341,0.2791,1226.7161,0.146896,-439.085981,-439.076879,-439.075935,-439.12037,33.12,-1750.670416357,-1760.9565438851,-1771.032455898,-1629.116275476 -gdb_112210,OCC1NC(=O)C11CN1,2.61035,1.3854,1.01351,5.308,69.67,-0.2402,0.0194,0.2597,1155.5648,0.135768,-455.121738,-455.112901,-455.111957,-455.155561,32.212,-1624.504084326,-1634.0673214861,-1643.550237494,-1508.972147318 -gdb_112211,OCC1NC(=O)C11CO1,2.54897,1.29494,0.94697,2.8119,66.2,-0.2549,-0.0024,0.2525,1204.159,0.12313,-475.002283,-474.993604,-474.99266,-475.036059,31.335,-1561.815935226,-1570.589766064,-1579.479686067,-1452.9920694281 -gdb_112212,OCC1OC(=N)C11CC1,2.53423,1.32903,0.98347,1.4769,74.14,-0.2587,0.0193,0.278,1216.3357,0.147389,-439.065868,-439.057238,-439.056294,-439.09943,32.271,-1738.0493278401,-1748.631639616,-1758.707551629,-1615.976237016 -gdb_112213,OCC1OC(=N)C11CN1,2.51062,1.34307,0.98037,2.2843,70.85,-0.2591,0.0077,0.2668,1197.6469,0.135968,-455.101112,-455.092638,-455.091694,-455.134581,31.395,-1611.561083692,-1621.352106619,-1630.835022627,-1495.8070084981 -gdb_112214,OCC1OC(=N)C11CO1,2.55496,1.33572,0.97573,1.79,67.13,-0.2726,-0.006,0.2666,1184.7344,0.123213,-474.982537,-474.974155,-474.973211,-475.015986,30.656,-1549.425142512,-1558.385343523,-1567.275263526,-1440.396081271 -gdb_112215,OCC1OC(=O)C11CC1,2.54212,1.32942,0.98409,3.3093,69.13,-0.2742,0.0018,0.276,1197.9375,0.135494,-458.970616,-458.962151,-458.961207,-459.004086,31.168,-1690.5487790671,-1700.346077084,-1709.828993092,-1575.155521548 -gdb_112216,OCC1OC(=O)C11CN1,2.51573,1.34357,0.97978,3.8153,65.74,-0.2659,-0.0104,0.2555,1179.874,0.124016,-475.005302,-474.996981,-474.996037,-475.038685,30.341,-1563.7103848971,-1572.708863957,-1581.59878396,-1454.639908062 -gdb_112217,OCC1OC(=O)C11CO1,2.5505,1.33818,0.97515,2.967,62.06,-0.2771,-0.0243,0.2528,1167.1072,0.111263,-494.885502,-494.877276,-494.876332,-494.918859,29.598,-1500.8057451921,-1508.975284863,-1517.272208861,-1398.4565172561 -gdb_112218,CCC1CC(=O)C1C#C,2.01014,1.37735,0.92699,2.8457,82.57,-0.2396,-0.0247,0.2149,1308.4954,0.156433,-385.869429,-385.859884,-385.85894,-385.90424,35.173,-1900.0621114961,-1910.9600602991,-1921.628968317,-1772.6514291181 -gdb_112219,CCC1CC(=O)C1C#N,2.02925,1.38556,0.93005,5.1704,77.3,-0.2667,-0.0445,0.2222,1281.6876,0.146204,-401.975842,-401.96667,-401.965726,-402.010488,33.065,-1818.2330553691,-1828.4758847761,-1838.551796789,-1697.0962079731 -gdb_112220,CCC1NC(=O)C1C#C,2.06606,1.39135,0.91781,3.8708,79.53,-0.2439,0.0254,0.2693,1291.863,0.145803,-401.942118,-401.932658,-401.931714,-401.976829,34.478,-1797.070941853,-1807.133048668,-1817.208960681,-1675.974882542 -gdb_112221,CCC1OC(=N)C1C#C,2.06627,1.43283,0.94219,2.6521,79.63,-0.2664,0.0189,0.2853,1274.247,0.145837,-401.919337,-401.910084,-401.90914,-401.953757,33.91,-1782.775659324,-1792.967660502,-1803.043572515,-1661.496994894 -gdb_112222,CCC1OC(=N)C1C#N,2.09111,1.44123,0.94909,4.3312,74.64,-0.285,-0.0015,0.2835,1245.3689,0.135501,-418.024653,-418.015757,-418.014813,-418.058888,31.869,-1700.258225824,-1709.785067462,-1719.26798347,-1585.240846196 -gdb_112223,CCC1OC(=O)C1C#C,2.06769,1.43517,0.94372,3.8872,74.73,-0.2652,0.0021,0.2673,1254.6756,0.133881,-421.824201,-421.815119,-421.814175,-421.858489,32.861,-1735.3479015951,-1744.758654068,-1754.241570076,-1620.72397011 -gdb_112224,CCC1OC(=O)C1C#N,2.08269,1.44651,0.94976,4.5189,69.84,-0.297,-0.019,0.278,1226.6989,0.123522,-437.928268,-437.919538,-437.918594,-437.962391,30.831,-1652.0467093541,-1660.789164742,-1669.679084745,-1543.696612851 -gdb_112225,CCN1CC(=O)C1C#C,2.22887,1.26562,0.86097,2.702,80.82,-0.2381,-0.0297,0.2084,1348.5942,0.144376,-401.902031,-401.892612,-401.891668,-401.936657,34.257,-1771.91598857,-1782.003823254,-1792.079735267,-1650.766590994 -gdb_112226,CCN1CC(=O)C1C#N,2.24189,1.27016,0.86639,5.3065,75.42,-0.2574,-0.0499,0.2074,1320.4913,0.134122,-418.006953,-417.9979,-417.996956,-418.041379,32.199,-1689.1513165241,-1698.5796392491,-1708.062555257,-1574.253791115 -gdb_112227,CNC1CC(=O)C1C#N,2.22785,1.35882,0.92988,4.4475,74.39,-0.2402,-0.0489,0.1913,1251.8745,0.134833,-418.011408,-418.00231,-418.001365,-418.045991,32.483,-1691.9468691191,-1701.3469539391,-1710.829242438,-1577.147862623 -gdb_112228,COC1CC(=O)C1C#C,2.01309,1.50288,0.97736,3.5159,76.47,-0.2404,-0.0261,0.2144,1226.337,0.132335,-421.781365,-421.772044,-421.7711,-421.816022,33.572,-1708.4679260711,-1717.728703893,-1727.211619901,-1594.075545407 -gdb_112229,COC1CC(=O)C1C#N,2.02758,1.51952,0.98509,6.1799,71.25,-0.2687,-0.046,0.2227,1196.8365,0.122066,-437.887609,-437.878646,-437.877702,-437.922143,31.494,-1626.5328209231,-1635.1290667141,-1644.018986717,-1518.4406306191 -gdb_112230,[NH3+]CC1[N-]C(=O)C1C#N,1.86085,0.68816,0.56075,5.7668,74.77,-0.2742,-0.0599,0.2142,1911.3703,0.120672,-434.100705,-434.089729,-434.088785,-434.14218,35.163,-1599.377368948,-1606.709811613,-1615.599731616,-1495.280528447 -gdb_112231,[NH3+]CC1OC(=O)[C-]1C#N,2.08572,1.22913,0.83346,4.6658,70.79,-0.246,-0.0616,0.1844,1323.1991,0.11201,-453.955469,-453.946095,-453.945151,-453.99059,32.584,-1520.5114103191,-1527.9605696581,-1536.2574936561,-1419.164941765 -gdb_112232,OCC1CC(=O)C1C#C,2.03477,1.40422,0.94571,2.6556,75.44,-0.2409,-0.0254,0.2155,1238.319,0.133028,-421.79018,-421.78088,-421.779936,-421.824756,33.867,-1713.9994179061,-1723.273373417,-1732.756289425,-1599.5562090131 -gdb_112233,OCC1CC(=O)C1C#N,2.04874,1.41736,0.95067,4.1576,70.28,-0.2678,-0.0451,0.2227,1210.3116,0.122763,-437.896422,-437.887493,-437.886549,-437.930843,31.759,-1632.06305774,-1640.6806388371,-1649.57055884,-1523.8999589191 -gdb_112234,OCC1NC(=O)C1C#C,2.08356,1.42294,0.9372,3.9641,72.13,-0.2462,0.0228,0.269,1221.2348,0.122451,-437.862596,-437.853381,-437.852437,-437.897126,33.137,-1610.836938306,-1619.275051829,-1628.164971832,-1502.742237966 -gdb_112235,OCC1OC(=N)C1C#C,2.08196,1.45403,0.95399,0.9718,72.13,-0.267,0.0105,0.2775,1210.2383,0.122704,-437.839462,-437.830599,-437.829655,-437.873527,32.37,-1596.3201451001,-1604.979141791,-1613.869061794,-1487.933653075 -gdb_112236,OCC1OC(=N)C1C#N,2.10956,1.45891,0.95921,3.4283,67.29,-0.2857,-0.0097,0.276,1183.2784,0.112294,-453.943833,-453.935313,-453.934368,-453.977723,30.37,-1513.209715595,-1521.19476762,-1529.491064109,-1411.090783462 -gdb_112237,OCC1OC(=O)C1C#C,2.0847,1.45417,0.95405,2.5987,67.32,-0.2726,-0.0069,0.2657,1192.1545,0.110746,-457.744128,-457.735434,-457.73449,-457.778069,31.317,-1548.7681405891,-1556.644633557,-1564.941557555,-1447.041401581 -gdb_112238,CCC1CC(=N)N1C=O,2.3097,1.35079,0.90915,4.9474,79.53,-0.2537,-0.0243,0.2294,1296.4508,0.158911,-419.237578,-419.228359,-419.227415,-419.272058,33.278,-1833.527959735,-1844.6292214541,-1855.2981294721,-1705.2933580401 -gdb_112239,CCC1CC(=O)C1C=O,1.95821,1.41857,0.9104,2.6434,77.33,-0.2465,-0.037,0.2095,1303.7804,0.156276,-423.046657,-423.037109,-423.036165,-423.082067,34.008,-1874.5984237851,-1885.4938625521,-1896.16277057,-1747.3075956261 -gdb_112240,CCC1CC(=O)N1C=N,2.20051,1.38626,0.90889,5.4721,80.58,-0.2467,-0.0184,0.2283,1299.5162,0.158804,-419.235771,-419.226469,-419.225525,-419.270439,33.457,-1832.3940509721,-1843.4432294441,-1854.1121374621,-1704.2774209691 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-gdb_112245,OCC1CC(=N)N1C=O,2.2868,1.40869,0.93067,3.5927,72.23,-0.2582,-0.0304,0.2278,1223.272,0.135458,-455.158563,-455.149509,-455.148564,-455.192973,32.077,-1647.6121032511,-1657.0391709581,-1666.5214594571,-1532.448514026 -gdb_112246,OCC1CC(=O)N1C=N,2.22401,1.43715,0.92477,5.901,73.5,-0.2449,-0.0157,0.2292,1230.0219,0.135427,-455.158502,-455.149419,-455.148474,-455.192868,32.185,-1647.5738252021,-1656.9826951481,-1666.4649836471,-1532.3826255811 -gdb_112247,OCC1CC(=O)N1C=O,2.22871,1.44207,0.92885,6.5375,68.24,-0.2515,-0.0329,0.2186,1207.0523,0.122946,-475.056844,-475.047913,-475.046969,-475.091096,31.272,-1596.0534537751,-1604.669152345,-1613.559072348,-1487.5282822611 -gdb_112248,OCC1NC(=O)C1C=O,2.08955,1.45382,0.94289,2.7577,67.08,-0.2569,-0.0363,0.2206,1201.9032,0.122581,-475.040933,-475.031792,-475.030848,-475.075755,31.901,-1586.069158076,-1594.553079756,-1603.442999759,-1477.901666692 -gdb_112249,OCC1OC(=N)C1C=O,2.01737,1.52678,0.95494,1.6214,67.02,-0.2667,-0.0441,0.2225,1192.744,0.122671,-475.018011,-475.009184,-475.00824,-475.052374,31.237,-1571.6853967781,-1580.366356284,-1589.256276287,-1463.229878763 -gdb_112250,OCC1OC(=O)C1C=O,2.02039,1.52688,0.95648,2.0763,62.39,-0.2758,-0.0534,0.2225,1173.459,0.110728,-494.921765,-494.91312,-494.912176,-494.955972,30.176,-1523.5611040591,-1531.467717459,-1539.764641457,-1421.7452587731 -gdb_112251,CCC1C(CC1=O)OC,2.5747,1.06254,0.79719,2.7582,80.56,-0.2372,-0.019,0.2182,1486.5197,0.179802,-424.230838,-424.220746,-424.219802,-424.266386,36.182,-1989.8310390001,-2002.1622183591,-2014.0171183871,-1849.2558453111 -gdb_112252,CCC1C(CO)CC1=O,2.43665,1.10413,0.85298,2.7769,79.4,-0.2356,-0.0159,0.2197,1414.5996,0.180562,-424.233778,-424.223743,-424.222799,-424.269208,36.391,-1991.67591546,-2004.0428628321,-2015.8977628601,-1851.0266757091 -gdb_112253,CCC1C(CO)NC1=O,2.5019,1.11825,0.83834,4.0166,76.32,-0.2426,0.0372,0.2798,1400.4013,0.169945,-440.306924,-440.29693,-440.295986,-440.342454,35.7,-1888.9715174301,-1900.475012418,-1911.7369164411,-1754.762402546 -gdb_112254,CCC1C(CO)OC1=N,2.51365,1.13324,0.85258,1.21,76.59,-0.263,0.0213,0.2843,1388.9562,0.170337,-440.286223,-440.276602,-440.275658,-440.321206,34.937,-1875.9814536211,-1887.7190094661,-1898.9809134891,-1741.4290913141 -gdb_112255,CCC1C(CO)OC1=O,2.53727,1.13366,0.85489,2.9672,71.59,-0.2737,0.0038,0.2775,1368.8314,0.15836,-460.190826,-460.18137,-460.180425,-460.225678,33.901,-1828.3899160431,-1839.3424581291,-1850.0107386381,-1700.4929141901 -gdb_112256,CCC1CC(=O)C1CC,2.38586,1.09535,0.84023,2.7442,86.54,-0.2347,-0.0155,0.2193,1486.9501,0.204008,-388.313179,-388.302914,-388.30197,-388.348816,37.678,-2177.833990418,-2191.8343437171,-2204.875235755,-2024.1997069301 -gdb_112257,CCC1CC(=O)C1CO,2.57564,1.08883,0.85418,3.4832,79.06,-0.2471,-0.0282,0.219,1413.9929,0.181114,-424.235984,-424.226203,-424.225259,-424.271117,35.889,-1993.060200314,-2005.5865349721,-2017.441435,-1852.2245903901 -gdb_112258,CCC1CC(=O)C1OC,2.33977,1.18948,0.89785,2.1487,80.04,-0.2256,-0.0241,0.2014,1387.5928,0.179992,-424.225751,-424.215657,-424.214713,-424.261292,36.112,-1986.6389007171,-1998.9688250581,-2010.8237250861,-1846.0593144651 -gdb_112259,CCC1CC(=O)N1CC,2.00752,1.26598,0.84534,3.8172,84.64,-0.2375,0.0385,0.276,1444.7844,0.193142,-404.387117,-404.376869,-404.375925,-404.423286,36.635,-2075.6265795161,-2088.7484202151,-2101.196316248,-1928.7035047831 -gdb_112260,CCC1N(CC)CC1=O,2.51803,1.12253,0.82815,2.5583,83.89,-0.2196,-0.0213,0.1983,1459.4941,0.192031,-404.346812,-404.336625,-404.335681,-404.382316,36.853,-2050.334829271,-2063.4949480191,-2075.942844052,-1902.994461053 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-gdb_112273,CCN1CC(=O)C1CO,2.25485,1.23387,0.93519,4.0175,77.01,-0.2445,-0.0276,0.217,1326.2967,0.169164,-440.274634,-440.265064,-440.26412,-440.309467,34.829,-1868.70925182,-1880.478810624,-1891.740714647,-1734.062763163 -gdb_112274,CNC1C(CO)OC1=N,2.51499,1.19767,0.89278,1.7238,73.6,-0.2353,0.0164,0.2517,1324.611,0.159155,-456.319731,-456.31028,-456.309336,-456.354456,34.137,-1748.403853849,-1759.358905971,-1770.027813989,-1620.066968187 -gdb_112275,CNC1C(CO)OC1=O,2.53724,1.19745,0.89558,3.4562,68.57,-0.2423,-0.0007,0.2416,1304.7553,0.147069,-476.223854,-476.214516,-476.213572,-476.258582,33.158,-1700.5111119511,-1710.648519846,-1720.7244318591,-1578.913672949 -gdb_112276,COC1C(CO)CC1=O,2.38766,1.20474,0.91443,1.8529,72.84,-0.2268,-0.025,0.2018,1314.2401,0.156566,-460.146667,-460.136803,-460.135859,-460.182002,34.83,-1800.6797461121,-1811.3762645261,-1822.045172544,-1673.0858311061 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-gdb_112289,CCC1CC(=O)C2NC12,2.94793,1.20427,0.93907,3.4409,79.14,-0.2308,-0.0152,0.2155,1285.6234,0.171771,-403.159606,-403.151088,-403.150143,-403.19295,32.613,-1933.2039993311,-1945.6343251121,-1956.895601626,-1797.8791734451 -gdb_112290,CCC1CC(=O)C2OC12,3.02146,1.20509,0.94454,3.0664,75.29,-0.2418,-0.0289,0.2129,1264.9729,0.158986,-423.041441,-423.033006,-423.032062,-423.074802,31.819,-1871.3253368411,-1882.9191931251,-1893.588101143,-1742.748742741 -gdb_112291,CCC1CC(=O)N2CC12,3.07994,1.18383,0.94359,4.2437,78.54,-0.2476,-0.007,0.2406,1283.6123,0.171444,-403.163749,-403.155181,-403.154237,-403.197363,32.478,-1935.8037691181,-1948.2027194491,-1959.464623472,-1800.6483706621 -gdb_112292,CCC1NC(=O)C2CC12,2.81417,1.27772,0.97334,4.0061,79.49,-0.2355,0.0293,0.2648,1257.0686,0.172549,-403.190704,-403.182216,-403.181272,-403.22395,32.663,-1952.718274213,-1965.167425264,-1976.429329287,-1817.331952445 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-gdb_112329,OCC1OC(=N)C2OC12,2.87419,1.39674,1.04202,2.1507,66.34,-0.2642,-0.0044,0.2598,1117.6888,0.124818,-475.007617,-474.999841,-474.998896,-475.040246,29.237,-1565.163068232,-1574.503539697,-1583.392832191,-1455.6194496111 -gdb_112330,OCC1OC(=N)N2CC12,2.97271,1.35132,1.03254,2.7849,69.62,-0.2622,0.0222,0.2844,1140.8538,0.137249,-455.125593,-455.117707,-455.116762,-455.15839,29.85,-1626.923131521,-1637.08312974,-1646.565418239,-1510.747370279 -gdb_112331,OCC1OC(=O)C2CC12,2.80835,1.36569,1.01984,3.9297,68.08,-0.2661,0.0033,0.2693,1148.5998,0.137022,-458.991084,-458.983253,-458.982309,-459.023714,29.791,-1703.3926332791,-1713.587772002,-1723.07068801,-1587.4722682 -gdb_112332,OCC1OC(=O)C2NC12,2.83125,1.39215,1.03781,4.6407,64.76,-0.254,-0.0068,0.2472,1118.9084,0.125469,-475.026844,-475.019129,-475.018185,-475.059404,29.053,-1577.2281837751,-1586.606933289,-1595.496853292,-1467.641267033 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-gdb_112345,CCC1OC(=O)C=C1N,2.11985,1.50118,0.9272,6.7471,76.54,-0.2321,-0.0096,0.2226,1255.2032,0.147853,-439.151246,-439.14236,-439.141416,-439.184838,33.298,-1791.6247912421,-1802.046460714,-1812.122372727,-1669.570525688 -gdb_112346,COC1CC(=O)C=C1C,2.42618,1.30361,0.88485,3.7462,80.68,-0.2339,-0.0419,0.192,1312.5014,0.157754,-423.061383,-423.052086,-423.051142,-423.095874,33.602,-1883.839121319,-1894.892064845,-1905.5609728631,-1755.9716123891 -gdb_112347,COC1CC(=O)C=C1N,2.56733,1.29496,0.89135,5.2485,78.44,-0.2196,-0.0151,0.2044,1277.3646,0.147836,-439.121989,-439.11315,-439.112206,-439.155687,33.023,-1773.2657604291,-1783.7169228241,-1793.792834837,-1651.278010829 -gdb_112348,COC1OC(=N)C=C1C,2.2316,1.51908,0.95384,3.3812,78.86,-0.2498,-0.0298,0.22,1239.2947,0.146884,-439.112412,-439.103403,-439.102459,-439.146387,32.552,-1767.2561067361,-1777.600592601,-1787.676504614,-1645.442177129 -gdb_112349,COC1OC(=N)C=C1N,2.33959,1.50867,0.96077,4.493,76.25,-0.2185,-0.0081,0.2104,1204.3716,0.13656,-455.166999,-455.158356,-455.157412,-455.200412,32.155,-1652.905769175,-1662.5907430811,-1672.0736590891,-1537.116553477 -gdb_112350,COC1OC(=O)C=C1C,2.24565,1.5181,0.95451,4.5536,72.54,-0.267,-0.0441,0.2229,1217.6608,0.134711,-459.013722,-459.004856,-459.003911,-459.04763,31.596,-1717.598182021,-1727.143848929,-1736.6261374281,-1602.4797734441 -gdb_112351,COC1OC(=O)C=C1N,2.35871,1.50841,0.96273,5.8541,70.08,-0.2375,-0.0204,0.2171,1181.521,0.124437,-475.070956,-475.062457,-475.061513,-475.104303,31.199,-1604.9088607831,-1613.795643241,-1622.685563244,-1495.815793624 -gdb_112352,NC1=CC(=N)OC1CO,3.14438,1.23226,0.9321,4.8225,75.63,-0.2102,0.0008,0.211,1217.8486,0.137365,-455.170078,-455.161675,-455.160731,-455.202963,32.249,-1654.837869386,-1664.673445452,-1674.15636146,-1538.717328936 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-gdb_112361,CCC1CC(=O)OC1=N,2.90803,1.23042,0.96466,2.5805,73.64,-0.2763,-0.0135,0.2628,1239.4665,0.147919,-439.15278,-439.144179,-439.143235,-439.18682,31.62,-1792.5873900481,-1803.1878995851,-1813.2638115981,-1670.8142485261 -gdb_112362,CCC1NC(=N)NC1=O,2.28572,1.41264,0.92948,1.0982,75.65,-0.2346,-0.0001,0.2344,1258.646,0.148801,-435.334514,-435.325584,-435.32464,-435.368596,32.956,-1745.752000815,-1756.145432382,-1766.221344395,-1623.6450245051 -gdb_112363,CCC1NC(=O)CC1=O,2.25691,1.36041,0.8942,2.724,73.29,-0.2455,-0.0376,0.2079,1287.7037,0.147013,-439.157814,-439.148844,-439.1479,-439.192413,32.629,-1795.746270354,-1806.11522907,-1816.191141083,-1674.323906363 -gdb_112364,CCC1NC(=O)NC1=N,2.38016,1.36683,0.90698,1.378,75.07,-0.2507,0.0064,0.2571,1271.7569,0.149091,-435.340909,-435.332061,-435.331117,-435.374845,32.727,-1749.7649208701,-1760.209808175,-1770.285720188,-1627.566328246 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-gdb_112377,CCN1CC(=O)NC1=O,2.77341,1.26949,0.92493,2.57,70.58,-0.2538,-0.0072,0.2466,1243.8271,0.136943,-455.239511,-455.230835,-455.229891,-455.273821,31.078,-1698.407701783,-1708.071967892,-1717.5548839,-1583.181361658 -gdb_112378,CNC1CC(=N)OC1=O,3.41121,1.19212,0.91377,2.9876,71.12,-0.2419,-0.0153,0.2266,1247.3026,0.136586,-455.186142,-455.17767,-455.176726,-455.219781,30.971,-1664.918173962,-1674.710451907,-1684.193367915,-1549.270775298 -gdb_112379,CNC1CC(=O)OC1=N,2.78914,1.32185,1.02841,3.174,70.65,-0.2439,-0.0148,0.2291,1173.5342,0.136715,-455.186614,-455.17818,-455.177236,-455.220215,30.879,-1665.2143582101,-1675.030481497,-1684.513397505,-1549.543114204 -gdb_112380,COC1CC(=N)NC1=O,3.29577,1.20776,0.91563,0.8842,72.75,-0.2451,-0.0132,0.2319,1242.8364,0.136578,-455.189307,-455.180716,-455.179772,-455.223322,31.18,-1666.904239947,-1676.621844321,-1686.104760329,-1551.492784667 -gdb_112381,COC1CC(=N)OC1=O,3.40512,1.21702,0.92748,2.1467,67.72,-0.2631,-0.0214,0.2416,1215.9934,0.123752,-475.063357,-475.054945,-475.054001,-475.097078,30.166,-1600.140419892,-1609.081795633,-1617.971715636,-1491.2820410991 -gdb_112382,COC1CC(=O)CC1=O,2.62596,1.3262,1.0374,1.8747,69.35,-0.2393,-0.0468,0.1925,1170.5619,0.133557,-458.995908,-458.986972,-458.986028,-459.030712,31.84,-1706.4197366951,-1715.921477973,-1725.404393981,-1591.8635761821 -gdb_112383,COC1CC(=O)NC1=N,2.92542,1.28183,0.98414,1.6606,72.35,-0.2542,-0.0133,0.241,1195.1692,0.136639,-455.190061,-455.181538,-455.180594,-455.223888,31.137,-1667.3773817331,-1677.137656719,-1686.620572727,-1551.8479547611 -gdb_112384,COC1CC(=O)NC1=O,3.28958,1.2111,0.92106,1.7539,67.18,-0.2508,-0.0261,0.2248,1216.5137,0.124364,-475.091845,-475.083408,-475.082463,-475.125839,30.199,-1618.0168962841,-1626.9425843,-1635.831876794,-1509.329827448 -gdb_112385,COC1CC(=O)OC1=N,2.84294,1.33871,1.03111,2.6994,67.42,-0.2707,-0.0199,0.2507,1150.4056,0.123858,-475.064521,-475.056158,-475.055213,-475.09822,30.065,-1600.8708403681,-1609.8429640501,-1618.732256544,-1491.998656377 -gdb_112386,COC1OC(=N)CC1=O,2.17398,1.58266,1.00708,2.3504,67.45,-0.2626,-0.0467,0.2159,1162.9882,0.122921,-475.046752,-475.038119,-475.037175,-475.081067,30.563,-1589.7206329471,-1598.523329199,-1607.413249202,-1481.2349945 -gdb_112387,COC1OC(=N)NC1=N,2.35965,1.54836,0.99483,0.8021,70.8,-0.2484,-0.0044,0.244,1164.7775,0.124958,-471.228286,-471.219823,-471.218879,-471.261991,30.61,-1542.7597419141,-1551.668487187,-1560.5584071901,-1433.531132811 -gdb_112388,COC1OC(=N)NC1=O,2.39412,1.53276,0.98901,2.4997,65.57,-0.268,-0.0197,0.2482,1150.9091,0.112887,-491.129898,-491.12164,-491.120695,-491.163456,29.485,-1493.2913249171,-1501.440156791,-1509.73645328,-1390.7080361241 -gdb_112389,COC1OC(=O)NC1=N,2.37294,1.54818,0.99513,1.6115,65.05,-0.2752,-0.0161,0.2591,1144.2223,0.11299,-491.133334,-491.125078,-491.124134,-491.166892,29.425,-1495.4474458411,-1503.597532733,-1511.8944567311,-1392.8641570481 -gdb_112390,COC1OC(=O)OC1=N,2.43481,1.551,1.00815,2.8646,60.7,-0.2974,-0.0277,0.2697,1121.2176,0.100409,-511.007097,-510.999081,-510.998137,-511.040543,28.087,-1428.5035307031,-1435.915667011,-1443.619595004,-1332.587525035 -gdb_112391,NCC1NC(=N)NC1=O,2.20939,1.49275,0.95328,2.0122,72.07,-0.2316,0.001,0.2325,1207.4617,0.138682,-451.377613,-451.36908,-451.368136,-451.411084,31.879,-1624.192839862,-1633.946212249,-1643.429128257,-1508.07982952 -gdb_112392,[NH3+]CC1[N-]C(=O)NC1=O,2.24606,1.47696,0.94832,3.4878,66.41,-0.2582,-0.0059,0.2523,1189.91,0.126724,-471.28692,-471.278575,-471.277631,-471.320309,30.705,-1579.5531046201,-1588.535895955,-1597.425815958,-1470.1262026731 -gdb_112393,[NH3+]CC1OC(=O)[N-]C1=O,3.47453,1.26041,0.97126,8.6192,63.88,-0.2743,-0.0263,0.248,1146.9746,0.114676,-491.140306,-491.132699,-491.131755,-491.172604,28.413,-1499.8224385891,-1508.3797788221,-1516.6767028201,-1396.4484884561 -gdb_112394,OCC1CC(=N)NC1=O,3.46957,1.1588,0.90059,2.1277,71.67,-0.2639,-0.0184,0.2455,1241.1826,0.137928,-455.203957,-455.195799,-455.194855,-455.2372,30.691,-1676.097246797,-1686.0865625681,-1695.5694785761,-1560.201354569 -gdb_112395,OCC1CC(=N)OC1=O,3.56391,1.1708,0.91115,1.75,66.84,-0.2774,-0.0261,0.2513,1215.382,0.125026,-475.077786,-475.069748,-475.068804,-475.111005,29.738,-1609.1947472531,-1618.37081136,-1627.260731363,-1500.0213589421 -gdb_112396,OCC1CC(=O)CC1=O,3.39346,1.11269,0.86986,0.8334,68.63,-0.2496,-0.0542,0.1955,1268.9795,0.134679,-459.010096,-459.001542,-459.000597,-459.044455,31.429,-1715.3228343871,-1725.064284103,-1734.5465726021,-1600.487432369 -gdb_112397,OCC1CC(=O)NC1=N,3.43633,1.15178,0.8959,1.5225,71.46,-0.2563,-0.0182,0.2382,1239.11,0.137981,-455.205621,-455.197533,-455.196589,-455.238818,30.558,-1677.1414217731,-1687.174663174,-1696.657579182,-1561.216664131 -gdb_112398,OCC1CC(=O)NC1=O,3.46596,1.15951,0.90378,1.0884,66.19,-0.2649,-0.0312,0.2337,1216.3231,0.12569,-475.106489,-475.098483,-475.097539,-475.139648,29.732,-1627.2061380801,-1636.402282475,-1645.292202478,-1517.995099229 -gdb_112399,OCC1CC(=O)OC1=N,3.52296,1.16488,0.90609,0.9477,66.64,-0.2686,-0.0249,0.2437,1213.4079,0.125152,-475.079616,-475.071665,-475.070721,-475.112754,29.563,-1610.3430887231,-1619.5737461131,-1628.4636661161,-1501.1188721831 -gdb_112400,OCC1NC(=N)NC1=O,2.42066,1.50465,1.15466,0.8199,67.77,-0.2372,-0.0068,0.2304,1079.5832,0.125808,-471.255423,-471.246963,-471.246018,-471.288986,31.216,-1559.788453647,-1568.699081447,-1577.588373941,-1450.4707382661 -gdb_112401,OCC1NC(=O)CC1=O,2.24791,1.41095,0.90987,2.9871,66.11,-0.2463,-0.0407,0.2055,1217.5352,0.123655,-475.078827,-475.070128,-475.069183,-475.113093,31.258,-1609.847984122,-1618.6092647801,-1627.498557274,-1501.331597734 -gdb_112402,OCC1NC(=O)NC1=N,2.23986,1.47643,0.94792,2.1378,67.79,-0.2525,0.0026,0.255,1184.9105,0.12604,-471.262249,-471.253821,-471.252877,-471.295728,31.109,-1564.071830081,-1573.002538169,-1581.892458172,-1454.701403944 -gdb_112403,OCC1NC(=O)OC1=N,2.3249,1.46429,0.95453,3.6819,63.57,-0.2721,-0.0071,0.265,1164.5892,0.113484,-491.138163,-491.129957,-491.129012,-491.171595,29.793,-1498.4776868021,-1506.659149144,-1514.955445633,-1395.8153318751 -gdb_112404,OCC1OC(=N)CC1=O,2.17679,1.49037,0.93258,0.6309,66.91,-0.2644,-0.0496,0.2148,1200.1359,0.123401,-475.052156,-475.043625,-475.042681,-475.086472,30.784,-1593.1116915831,-1601.978393753,-1610.868313756,-1484.626680645 -gdb_112405,OCC1OC(=N)NC1=N,2.26875,1.50515,0.95168,1.3015,69.64,-0.2541,-0.001,0.2531,1182.5085,0.125639,-471.234087,-471.225764,-471.22482,-471.267564,30.796,-1546.399921623,-1555.396518156,-1564.286438159,-1437.028240468 -gdb_112406,OCC1OC(=N)NC1=O,2.28388,1.49766,0.9507,1.2073,64.59,-0.2691,-0.0165,0.2525,1165.7617,0.113537,-491.136034,-491.127918,-491.126974,-491.169345,29.668,-1497.141720141,-1505.379658293,-1513.676582291,-1394.4034366251 -gdb_112407,OCC1OC(=O)NC1=N,2.27275,1.50929,0.95447,2.4883,64.03,-0.2761,-0.0128,0.2633,1160.5994,0.113713,-491.139558,-491.131463,-491.130519,-491.172849,29.562,-1499.3530618571,-1507.604177698,-1515.901101696,-1396.602228161 -gdb_112408,OCC1OC(=O)OC1=N,2.35607,1.49567,0.96244,1.4284,59.85,-0.2925,-0.0232,0.2693,1140.2724,0.101033,-511.013085,-511.005196,-511.004252,-511.04631,28.295,-1432.2610545951,-1439.752884546,-1447.456812539,-1336.206369438 -gdb_112409,CC1CC(=N)OC1CO,1.93264,1.5707,0.96392,2.5073,76.16,-0.2593,0.0242,0.2835,1254.147,0.1717,-440.309858,-440.30089,-440.299946,-440.34359,33.98,-1890.8126288361,-1902.959948058,-1914.221852081,-1755.4752527701 -gdb_112410,CC1CC(=O)CC1CO,2.40464,1.18533,0.89856,3.9365,78.26,-0.2326,-0.0104,0.2222,1338.959,0.181798,-424.259092,-424.249622,-424.248678,-424.293531,35.492,-2007.5606782861,-2020.282168243,-2032.137068271,-1866.289577116 -gdb_112411,CC1CC(=O)NC1CO,1.9472,1.50194,0.94235,4.5393,75.35,-0.2332,0.0373,0.2705,1270.9393,0.171531,-440.333231,-440.32397,-440.323026,-440.367324,34.614,-1905.4793966931,-1917.442855778,-1928.7047598011,-1770.368551376 -gdb_112412,CC1CC(=O)OC1CO,1.93651,1.5724,0.96479,3.9856,71.02,-0.2695,0.0076,0.2771,1233.7559,0.15947,-460.212305,-460.203471,-460.202527,-460.246014,33.045,-1841.8681818541,-1853.211034538,-1863.879942556,-1713.253937214 -gdb_112413,CC1NC(=O)CC1CO,2.45916,1.21107,0.89134,4.9931,75.44,-0.2343,0.0387,0.273,1317.4805,0.171521,-440.331693,-440.322423,-440.321479,-440.365815,34.661,-1904.514287851,-1916.472099355,-1927.734003378,-1769.421640295 -gdb_112414,CC1NC(=O)NC1CO,2.00146,1.55075,0.97956,4.6319,71.86,-0.2419,0.0573,0.2992,1221.7652,0.160811,-456.393471,-456.384498,-456.383554,-456.427062,33.761,-1794.676367509,-1805.931368933,-1816.600276951,-1665.627886641 -gdb_112415,CC1NC(=O)OC1CO,2.36788,1.36546,0.96245,4.4218,67.92,-0.2661,0.0474,0.3136,1220.7943,0.148521,-476.273629,-476.26492,-476.263975,-476.307233,32.407,-1731.7453724261,-1742.277483482,-1752.352767986,-1609.442613308 -gdb_112416,CC1OC(=N)CC1CO,2.0145,1.48541,0.98706,3.619,76.47,-0.2516,0.0341,0.2857,1247.0155,0.171268,-440.308408,-440.299251,-440.298307,-440.342404,34.282,-1889.902740786,-1901.931460807,-1913.19336483,-1754.731027096 -gdb_112417,CC1OC(=N)OC1CO,2.04074,1.60814,1.0087,3.9894,69.24,-0.2592,0.0481,0.3072,1187.092,0.147831,-476.243915,-476.23521,-476.234265,-476.27759,32.276,-1713.0995700001,-1723.634191092,-1733.7094755961,-1590.841364021 -gdb_112418,CC1OC(=O)CC1CO,2.03603,1.47716,0.98288,4.4736,71.36,-0.2593,0.0181,0.2775,1228.9238,0.159147,-460.210973,-460.202004,-460.20106,-460.244803,33.305,-1841.0323398661,-1852.290478835,-1862.959386853,-1712.494023815 -gdb_112419,CC1OC(=O)NC1CO,2.05212,1.55584,0.99645,5.3436,68.02,-0.2574,0.048,0.3054,1194.1959,0.148302,-476.273759,-476.264948,-476.264004,-476.307422,32.522,-1731.826948596,-1742.295053734,-1752.370965747,-1609.561212509 -gdb_112420,CC1OC(=O)OC1CO,2.07665,1.5821,1.00042,4.2854,64.22,-0.2802,0.0337,0.3139,1172.9007,0.135933,-496.151693,-496.14317,-496.142226,-496.185282,31.131,-1667.5003734971,-1677.2606484831,-1686.7435644911,-1551.925765877 -gdb_112421,CCC1CC(=N)OC1C,2.50274,1.20161,0.89624,3.4132,83.54,-0.2514,0.0348,0.2863,1374.0273,0.194723,-404.387424,-404.378023,-404.377079,-404.421643,35.584,-2075.819224779,-2089.472565601,-2101.920461634,-1927.6725074961 -gdb_112422,CCC1CC(=O)CC1C,2.38132,1.16897,0.89067,3.0024,85.37,-0.2332,-0.0112,0.222,1403.5193,0.205172,-388.338327,-388.328603,-388.327659,-388.373031,36.803,-2193.61458675,-2207.9544224181,-2220.995314456,-2039.3948373651 -gdb_112423,CCC1CC(=O)CC1O,2.52954,1.17698,0.91298,2.8748,78.7,-0.235,-0.0121,0.2229,1343.4403,0.181543,-424.265648,-424.256166,-424.255222,-424.300156,35.575,-2011.6746272901,-2024.3885871391,-2036.243487167,-1870.4468242411 -gdb_112424,CCC1CC(=O)CN1C,2.03519,1.36132,0.9675,2.5195,82,-0.2101,-0.0166,0.1935,1327.5503,0.193337,-404.3688,-404.359109,-404.358165,-404.403798,35.983,-2064.1324971631,-2077.6038603751,-2090.051756408,-1916.4746093911 -gdb_112425,CCC1CC(=O)NC1C,2.43439,1.19491,0.88444,3.973,82.44,-0.2345,0.0385,0.273,1380.8187,0.195007,-404.411406,-404.401927,-404.400983,-404.445676,35.922,-2090.8681456171,-2104.4725407371,-2116.92043677,-1942.7534312931 -gdb_112426,CCC1CC(=O)OC1C,2.52247,1.19645,0.89522,4.5837,78.26,-0.2595,0.0187,0.2782,1353.5292,0.182512,-424.289948,-424.280698,-424.279754,-424.324075,34.65,-2026.9230959901,-2039.782637927,-2051.6375379551,-1885.4562120121 -gdb_112427,CCC1NC(=O)CC1C,1.94245,1.45323,0.92615,3.9727,82.6,-0.2346,0.0385,0.2732,1337.7249,0.195068,-404.411611,-404.402149,-404.401205,-404.44584,35.915,-2090.996784962,-2104.6118477351,-2117.059743768,-1942.856342769 -gdb_112428,CCC1NC(=O)CC1O,2.0351,1.44083,0.93634,3.1084,75.67,-0.2382,0.034,0.2722,1283.8519,0.171298,-440.336078,-440.326761,-440.325817,-440.370326,34.833,-1907.265914816,-1919.194233397,-1930.45613742,-1772.252333394 -gdb_112429,CCC1NC(=O)NC1C,2.42404,1.26869,0.92482,4.2003,79.11,-0.2425,0.0613,0.3038,1324.5308,0.184223,-420.471787,-420.462577,-420.461633,-420.505607,35.106,-1980.153595202,-1993.03760999,-2004.892510018,-1838.133875795 -gdb_112430,CCC1NC(=O)OC1C,2.05861,1.49031,0.97406,5.1065,75.16,-0.257,0.0521,0.3091,1264.962,0.171628,-440.352125,-440.343038,-440.342094,-440.386052,33.967,-1917.335551739,-1929.40819739,-1940.670101413,-1782.120539928 -gdb_112431,CCC1OC(=N)CC1C,1.91691,1.53418,0.95232,3.2962,83.6,-0.2519,0.0344,0.2864,1317.6707,0.194661,-404.388149,-404.378721,-404.377777,-404.422374,35.632,-2076.2741688041,-2089.910566883,-2102.358462916,-1928.131216575 -gdb_112432,CCC1OC(=N)CC1O,2.00862,1.51665,0.96108,2.6424,76.6,-0.2557,0.029,0.2848,1265.3533,0.170921,-440.311464,-440.302198,-440.301253,-440.345699,34.517,-1891.82040829,-1903.78072983,-1915.042006344,-1756.798669251 -gdb_112433,CCC1OC(=N)OC1C,2.42905,1.34242,0.95991,4.429,76.73,-0.2496,0.0581,0.3077,1281.9106,0.170916,-440.322686,-440.313572,-440.312628,-440.356751,33.862,-1898.862314288,-1910.918017196,-1922.1799212191,-1763.733898719 -gdb_112434,CCC1OC(=O)CC1C,1.92136,1.53575,0.95242,4.4142,78.45,-0.2601,0.0183,0.2784,1297.4153,0.1826,-424.290556,-424.281317,-424.280373,-424.324636,34.621,-2027.304621462,-2040.171065998,-2052.025966026,-1885.808244561 -gdb_112435,CCC1OC(=O)CC1O,2.01191,1.52011,0.96191,4.0443,71.58,-0.261,0.013,0.274,1244.5174,0.158775,-460.213774,-460.204679,-460.203735,-460.247873,33.554,-1842.7899925751,-1853.96906541,-1864.637973428,-1714.4204764451 -gdb_112436,CCC1OC(=O)NC1C,2.36752,1.34101,0.95635,4.9401,75.28,-0.2586,0.0541,0.3128,1281.8806,0.171621,-440.352803,-440.343718,-440.342773,-440.386705,33.932,-1917.7610028411,-1929.83490351,-1941.0961800241,-1782.530303305 -gdb_112437,CCC1OC(=O)OC1C,2.42849,1.34484,0.95895,5.3258,71.58,-0.285,0.0441,0.3291,1262.0682,0.158996,-460.230948,-460.222014,-460.22107,-460.264941,32.711,-1853.5668321411,-1864.846933925,-1875.515841943,-1725.1308000571 -gdb_112438,CCN1CC(=O)CC1C,2.21831,1.27987,0.961,2.6256,82.55,-0.2098,-0.0166,0.1932,1334.5602,0.19309,-404.371313,-404.361591,-404.360647,-404.406644,36.097,-2065.70942728,-2079.161337713,-2091.609233746,-1918.260500005 -gdb_112439,CN1CC(=O)CC1CO,2.40908,1.32001,0.98373,3.0937,75.9,-0.2388,-0.0205,0.2183,1242.8911,0.170625,-440.300405,-440.291383,-440.290439,-440.334362,33.862,-1884.8807862591,-1896.994219995,-1908.256124018,-1749.684599718 -gdb_112440,COC1CC(=N)OC1C,2.69089,1.24408,0.93758,2.863,77.15,-0.2553,0.0298,0.2852,1289.4981,0.170502,-440.302421,-440.293115,-440.292171,-440.336803,34.096,-1886.145844403,-1898.081065583,-1909.342969606,-1751.216349187 -gdb_112441,COC1CC(=O)CC1C,2.54755,1.21193,0.93324,2.5427,78.91,-0.2362,-0.0162,0.22,1316.4162,0.181171,-424.254553,-424.245029,-424.244085,-424.289173,35.214,-2004.712414935,-2017.400019406,-2029.254919434,-1863.5548928941 -gdb_112442,COC1CC(=O)CC1O,3.20505,1.12382,0.95725,4.2009,71.88,-0.2388,-0.0163,0.2225,1262.5014,0.158069,-460.183226,-460.174166,-460.173222,-460.217456,33.516,-1823.6208476431,-1834.8218832931,-1845.4907913111,-1695.333535192 -gdb_112443,COC1CC(=O)NC1C,2.62156,1.23562,0.9256,3.3298,76.11,-0.2374,0.0348,0.2722,1295.295,0.170819,-440.327388,-440.318012,-440.317068,-440.361821,34.426,-1901.8128616061,-1913.704157156,-1924.966061179,-1766.915369349 -gdb_112444,COC1CC(=O)OC1C,2.71367,1.23856,0.93663,4.2501,71.95,-0.2585,0.0136,0.2721,1269.0331,0.15832,-460.204801,-460.195651,-460.194707,-460.239081,33.152,-1837.1593543181,-1848.3039141581,-1858.9728221761,-1708.903417317 -gdb_112445,COC1OC(=N)CC1C,2.10767,1.56015,1.01101,2.9282,77.02,-0.261,0.0308,0.2917,1230.971,0.170914,-440.313375,-440.304176,-440.303232,-440.347508,33.873,-1893.0195779891,-1905.021942632,-1916.283846655,-1757.933833032 -gdb_112446,COC1OC(=N)CC1O,2.20822,1.54249,1.02241,3.0068,69.67,-0.2627,0.0225,0.2853,1178.0417,0.147605,-476.237881,-476.229084,-476.22814,-476.2717,32.412,-1709.3131806941,-1719.790070958,-1729.865982971,-1587.145336011 -gdb_112447,COC1OC(=N)OC1C,2.23169,1.58529,1.03997,4.5223,70.23,-0.2532,0.0549,0.3081,1175.8571,0.14711,-476.245938,-476.237047,-476.236103,-476.279926,32.135,-1714.3690207071,-1724.786925125,-1734.862837138,-1592.307225045 -gdb_112448,COC1OC(=O)CC1C,2.11282,1.56312,1.01222,3.7431,71.9,-0.2633,0.0139,0.2772,1209.8885,0.158773,-460.215608,-460.206571,-460.205627,-460.249633,32.92,-1843.940844081,-1855.156312438,-1865.825220456,-1715.524892285 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-gdb_112497,C[NH2+]C1C[C-](C#N)C1=O,3.60127,1.0014,0.85437,13.0925,82.73,-0.176,-0.015,0.1609,1340.2443,0.137545,-417.968277,-417.959526,-417.958582,-418.002296,31.527,-1664.8817784401,-1674.4996088831,-1683.982524891,-1549.7288568681 -gdb_112498,COC1CC(C#C)C1=O,3.67921,0.99338,0.86698,2.2715,77.11,-0.2302,-0.0332,0.197,1348.167,0.132706,-421.781125,-421.771745,-421.770801,-421.815846,33.529,-1708.317323911,-1717.5410787021,-1727.02399471,-1593.9651038231 -gdb_112499,OCC1CC(C#C)C1=O,3.45044,1.00524,0.88039,2.8672,75.89,-0.2481,-0.0369,0.2112,1322.5221,0.133911,-421.793284,-421.784227,-421.783283,-421.827601,33.23,-1715.9472058421,-1725.37364604,-1734.856562048,-1601.341472118 -gdb_112500,OCC1CC(C#N)C1=O,3.44286,1.00513,0.88154,4.124,70.72,-0.2732,-0.056,0.2172,1296.5101,0.123565,-437.898709,-437.889986,-437.889041,-437.93293,31.211,-1633.4981708231,-1642.245018774,-1651.134311268,-1525.209570202 -gdb_112501,OCC1NC(C#C)C1=O,2.50336,1.14337,0.93704,2.3945,72.54,-0.2467,-0.04,0.2067,1267.4067,0.122315,-437.828553,-437.819514,-437.81857,-437.86331,32.635,-1589.474649419,-1598.023204526,-1606.913124529,-1481.522393622 -gdb_112502,OCC1NC(C#N)C1=O,2.53092,1.13864,0.93207,4.2797,67.48,-0.2697,-0.0596,0.2101,1246.7842,0.111924,-453.933035,-453.924339,-453.923395,-453.967533,30.683,-1506.4338734131,-1514.308483854,-1522.605407852,-1404.6964667521 -gdb_112503,OCC1OC(C#C)C1=O,2.28229,1.27207,1.00126,1.3349,68.72,-0.2561,-0.0478,0.2083,1199.0504,0.109524,-457.70851,-457.699583,-457.698639,-457.743091,31.784,-1526.4175250271,-1534.1478083981,-1542.444732396,-1425.092391779 -gdb_112504,OCC1OC(C#N)C1=O,2.31566,1.25988,0.99481,2.781,63.78,-0.2801,-0.0688,0.2113,1181.6123,0.098985,-473.810796,-473.80217,-473.801226,-473.845254,29.903,-1441.9987392571,-1449.028722584,-1456.732650577,-1346.973796369 -gdb_112505,CC1C(CO)CC1C#C,2.08672,1.2345,1.0966,1.018,84.07,-0.2504,0.0478,0.2982,1266.5807,0.180727,-387.042262,-387.032287,-387.031343,-387.076963,37.3,-2008.173754579,-2020.5789800001,-2032.433880028,-1867.323084439 -gdb_112506,CC1C(CO)CC1C#N,2.11468,1.24347,1.10667,3.1384,78.76,-0.2714,0.0295,0.3009,1236.4905,0.170504,-403.151635,-403.14202,-403.141075,-403.186248,35.15,-1928.2021250921,-1939.9440735,-1951.205350014,-1793.673608127 -gdb_112507,CC1C(CO)NC1C#N,2.98244,1.02291,0.89973,3.3628,75.86,-0.2539,0.0098,0.2637,1334.0334,0.159586,-419.192189,-419.182805,-419.181861,-419.227004,34.147,-1805.045953734,-1816.043676468,-1826.7125844861,-1677.0215675541 -gdb_112508,CC1C(CO)OC1C#C,2.20307,1.2702,1.08853,2.635,76.68,-0.2509,0.0149,0.2658,1222.7074,0.157289,-422.967634,-422.958055,-422.957111,-423.002376,35.217,-1825.010780078,-1835.8867660661,-1846.5556740841,-1697.3007759071 -gdb_112509,CC1C(CO)OC1C#N,2.25095,1.25938,1.08688,3.841,71.52,-0.2677,-0.006,0.2617,1201.5349,0.146836,-439.07299,-439.063722,-439.062778,-439.10765,33.293,-1742.5184469381,-1752.700407972,-1762.776319985,-1621.134360996 -gdb_112510,CCC1CC(C#C)C1C,3.32427,0.92543,0.82209,0.8406,92.33,-0.2521,0.0511,0.3033,1509.9838,0.20405,-351.122827,-351.112592,-351.111647,-351.157914,38.626,-2195.062250013,-2209.0820560911,-2222.12232062,-2041.3388602471 -gdb_112511,CCC1CC(C#C)C1O,2.17771,1.20475,1.11452,1.3191,83.96,-0.2495,0.0375,0.287,1273.9262,0.180945,-387.050742,-387.040969,-387.040025,-387.085257,36.977,-2013.4950308991,-2026.0270131381,-2037.881913166,-1872.5276440851 -gdb_112512,CCC1CC(C#N)C1C,2.11014,1.20811,1.08456,4.0023,85.89,-0.2939,0.0315,0.3254,1306.1594,0.193955,-367.230899,-367.221072,-367.220128,-367.265675,36.419,-2114.2742313171,-2127.6608808141,-2140.108776847,-1966.7330602191 -gdb_112513,CCC1CC(C#N)C1O,3.60645,0.94277,0.8501,3.6422,80.3,-0.277,0.0211,0.2981,1415.5236,0.170398,-403.158602,-403.149027,-403.148083,-403.193308,35.103,-1932.573980295,-1944.3410290631,-1955.602933086,-1798.1038216671 -gdb_112514,CCC1CC(C#N)N1C,2.99295,0.98142,0.8637,4.5206,84.63,-0.2378,0.0179,0.2557,1432.4437,0.181915,-383.269158,-383.259366,-383.258422,-383.304175,35.648,-1989.6779268041,-2002.1973588631,-2014.052258891,-1848.6653593421 -gdb_112515,CCC1NC(C#N)C1C,3.17662,0.97803,0.86247,4.6021,83.58,-0.2492,0.0183,0.2676,1424.8483,0.182568,-383.271688,-383.261958,-383.261013,-383.306497,35.734,-1991.265524574,-2003.8238621911,-2015.67813471,-1850.12243524 -gdb_112516,CCC1NC(C#N)C1N,3.22569,0.98769,0.87456,3.8208,80.42,-0.2483,0.0153,0.2636,1393.4649,0.171808,-399.317808,-399.308195,-399.307251,-399.35264,35.25,-1871.6020683101,-1883.3446442271,-1894.60654825,-1736.8507856501 -gdb_112517,CCC1NC(C#N)C1O,3.20249,0.99842,0.8877,4.671,76.76,-0.2578,0.0118,0.2697,1367.2878,0.158985,-419.196593,-419.187098,-419.186154,-419.231547,34.431,-1807.80950337,-1818.737572605,-1829.406480623,-1679.872340941 -gdb_112518,CCC1OC(C#C)C1C,2.28561,1.1924,1.04354,1.7987,84.2,-0.2506,0.0249,0.2755,1309.0662,0.18012,-387.046034,-387.035968,-387.035024,-387.081675,36.93,-2010.5407185271,-2022.8888406291,-2034.743740657,-1870.279906847 -gdb_112519,CCC1OC(C#C)C1O,2.29674,1.23801,1.11025,0.7239,77.01,-0.259,0.0127,0.2717,1229.7073,0.156771,-422.973434,-422.963784,-422.96284,-423.008275,35.425,-1828.6503322781,-1839.481765127,-1850.150673145,-1701.0024514981 -gdb_112520,CCC1OC(C#N)C1C,2.28656,1.20776,1.05799,4.1359,78.92,-0.2739,0.0038,0.2777,1276.4157,0.169824,-403.152391,-403.142692,-403.141748,-403.187656,34.9,-1928.6765218961,-1940.365759548,-1951.627663571,-1794.557140799 -gdb_112521,CCC1OC(C#N)C1N,2.26557,1.24059,1.09864,3.2939,75.54,-0.2569,0.0006,0.2575,1232.0299,0.159049,-419.199079,-419.189555,-419.188611,-419.233918,34.464,-1809.3694907441,-1820.279362218,-1830.948270236,-1681.3601647801 -gdb_112522,CCC1OC(C#N)C1O,2.64265,1.14139,1.02337,4.0982,72.71,-0.2782,-0.004,0.2742,1256.2029,0.145967,-439.076279,-439.066738,-439.065794,-439.11184,33.714,-1744.5823240391,-1754.592975116,-1764.668887129,-1623.763623706 -gdb_112523,CCN1CC(C#N)C1C,2.87316,1.0387,0.89166,4.4409,84.75,-0.2304,0.0299,0.2603,1399.1553,0.181789,-383.272058,-383.262245,-383.261301,-383.307045,35.585,-1991.497702904,-2004.0039572741,-2015.858857302,-1850.4663101721 -gdb_112524,CN1C(CO)CC1C#N,2.82739,1.02475,0.91766,3.218,77.02,-0.244,0.0109,0.2548,1335.7521,0.15875,-419.190683,-419.181175,-419.18023,-419.225714,34.186,-1804.10092518,-1815.020836798,-1825.689117307,-1676.212080944 -gdb_112525,COC1CC(C#C)C1C,3.50806,0.96795,0.86376,1.3071,85.8,-0.2465,0.0502,0.2968,1415.5436,0.180139,-387.039808,-387.029772,-387.028828,-387.074791,36.988,-2006.633847493,-2019.0007948651,-2030.855694893,-1865.9601348911 -gdb_112526,COC1CC(C#C)C1O,2.11049,1.36319,1.23335,2.5227,77.51,-0.242,0.0469,0.2889,1165.5603,0.156795,-422.966018,-422.956386,-422.955442,-423.000545,35.484,-1823.9967255341,-1834.839453545,-1845.508361563,-1696.1518069281 -gdb_112527,COC1CC(C#N)C1C,3.8177,0.9673,0.86232,4.7264,80.23,-0.2631,0.0298,0.2929,1376.8767,0.170019,-403.14855,-403.138903,-403.137959,-403.183276,34.832,-1926.2662598271,-1937.9881279471,-1949.25003197,-1791.8086513791 -gdb_112528,COC1CC(C#N)C1N,3.67163,1.01716,0.90279,3.9022,76.97,-0.2446,0.0261,0.2707,1317.6527,0.159316,-419.194845,-419.185383,-419.184439,-419.229482,34.323,-1806.7126176381,-1817.6613946701,-1828.330302688,-1678.5765348561 -gdb_112529,COC1CC(C#N)C1O,2.10769,1.39447,1.25502,4.967,72.42,-0.2669,0.0294,0.2963,1131.887,0.146789,-439.074855,-439.065688,-439.064744,-439.10908,33.18,-1743.6887512231,-1753.9340906661,-1764.010002679,-1622.031698866 -gdb_112530,NC1C(CO)NC1C#N,2.91994,1.05116,0.92898,3.0106,72.59,-0.252,0.0073,0.2594,1291.9965,0.148826,-435.238316,-435.229036,-435.228092,-435.273381,33.684,-1685.386890033,-1695.56069345,-1705.636605463,-1563.89675507 -gdb_112531,NC1C(CO)OC1C#N,2.25925,1.28398,1.11914,3.575,68.2,-0.2613,-0.0093,0.252,1162.1988,0.136048,-455.119424,-455.11033,-455.109386,-455.153794,32.851,-1623.0520285,-1632.453995847,-1641.936911855,-1507.863338915 -gdb_112532,OCC1CC(C#C)C1O,2.20931,1.22459,1.12854,1.3019,76.84,-0.2526,0.0344,0.2871,1209.5879,0.157464,-422.970957,-422.961376,-422.960431,-423.005396,35.719,-1827.0959924851,-1837.970723455,-1848.639003964,-1699.1958530871 -gdb_112533,OCC1CC(C#N)C1O,3.65191,0.9506,0.85663,3.3352,72.99,-0.2703,0.0188,0.289,1348.9011,0.147004,-439.078625,-439.069258,-439.068313,-439.113231,33.82,-1746.0544601531,-1756.174297796,-1766.2495823,-1624.636488725 -gdb_112534,OCC1NC(C#C)C1O,2.2844,1.24996,1.11792,2.4957,73.27,-0.239,0.0185,0.2575,1185.4547,0.14658,-439.0118,-439.00251,-439.001565,-439.046372,34.544,-1704.121171228,-1714.289327064,-1724.364611568,-1582.6818644941 -gdb_112535,OCC1NC(C#N)C1O,2.32143,1.23855,1.10253,3.9674,68.15,-0.2566,0.001,0.2576,1171.652,0.136099,-455.117102,-455.108084,-455.107139,-455.151647,32.704,-1621.594952602,-1631.0446106331,-1640.526899132,-1506.5160770921 -gdb_112536,OCC1OC(C#C)C1O,2.27657,1.29402,1.13981,2.1267,69.63,-0.2552,0.0022,0.2574,1153.8691,0.133777,-458.894366,-458.885144,-458.884199,-458.928789,33.766,-1642.7012178171,-1652.0234915211,-1661.50578002,-1527.905976375 -gdb_112537,OCC1OC(C#N)C1O,2.4528,1.22616,1.08431,4.2476,65.12,-0.2676,-0.0123,0.2554,1163.3893,0.123028,-474.996533,-474.987445,-474.9865,-475.031411,32.109,-1558.2077584761,-1566.724938133,-1575.614230627,-1450.075407596 -gdb_112538,CC1(C)CC(CO)C1=O,2.90281,1.09759,0.99695,3.4026,79.16,-0.2419,-0.0272,0.2147,1312.086,0.18052,-424.241754,-424.231764,-424.230819,-424.276599,36.872,-1996.6809272441,-2009.0761125211,-2020.93038504,-1855.664594728 -gdb_112539,CC1(C)NC(CO)C1=O,2.54349,1.15612,1.00201,2.9091,76.17,-0.2419,-0.0284,0.2135,1290.1776,0.1689,-440.28309,-440.27311,-440.272166,-440.318216,36.363,-1874.0154679241,-1885.527748038,-1896.789652061,-1739.552839404 -gdb_112540,CC1(C)OC(CO)C1=O,2.52287,1.19547,1.02386,2.0811,72.61,-0.2507,-0.0347,0.216,1256.2691,0.155869,-460.166579,-460.156615,-460.155671,-460.201689,35.766,-1813.1747053201,-1823.8084728341,-1834.477380852,-1685.4396007891 -gdb_112541,CC1(O)CC(CO)C1=O,2.97724,1.09936,0.99087,2.7026,72.22,-0.239,-0.0375,0.2016,1271.7464,0.156714,-460.165179,-460.15543,-460.154486,-460.199918,35.78,-1812.2961927201,-1823.0648746691,-1833.733782687,-1684.3282823501 -gdb_112542,CCC1CC(C)(C)C1=O,2.67273,1.04161,0.92774,2.5463,86.7,-0.2292,-0.0138,0.2155,1439.7861,0.203088,-388.318161,-388.307546,-388.306601,-388.353992,38.817,-2180.960240256,-2194.7409654051,-2207.781229934,-2027.4476935141 -gdb_112543,CCC1CC(C)(O)C1=O,2.98687,1.06415,0.9623,2.1401,79.36,-0.2432,-0.0267,0.2164,1352.5111,0.179502,-424.24403,-424.233691,-424.232747,-424.27934,37.66,-1998.1091377281,-2010.2853223641,-2022.1402223921,-1857.3845968971 -gdb_112544,CCC1NC(C)(C)C1=O,2.60593,1.09464,0.96324,2.4385,83.63,-0.2363,-0.0198,0.2165,1387.7105,0.191597,-404.361524,-404.351037,-404.350093,-404.397073,38.248,-2059.566741679,-2072.5386077271,-2084.98650376,-1912.254611366 -gdb_112545,CCC1OC(C)(C)C1=O,2.53647,1.15556,1.00101,1.1211,79.97,-0.2451,-0.0259,0.2192,1336.016,0.178847,-424.246077,-424.235667,-424.234723,-424.281613,37.436,-1999.3936486511,-2011.525280148,-2023.380180176,-1858.810924854 -gdb_112546,CCN1CC(C1=O)(C)C,2.71406,1.09235,0.99203,3.4302,84.68,-0.2378,0.0414,0.2792,1369.8284,0.192563,-404.389013,-404.378569,-404.377625,-404.424786,37.563,-2076.81633658,-2089.8151855151,-2102.263081548,-1929.644768283 -gdb_112547,CCN1CC(C)(O)C1=O,2.77771,1.10636,1.00109,2.553,77.5,-0.2377,0.0298,0.2675,1318.3336,0.168831,-440.313366,-440.303113,-440.302169,-440.348997,36.481,-1893.013930408,-1904.3549005651,-1915.616804588,-1758.868193933 -gdb_112548,COC1CC(C)(C)C1=O,2.90989,1.10193,0.99934,2.0932,80.01,-0.2207,-0.0236,0.1971,1327.2884,0.179241,-424.229219,-424.218874,-424.21793,-424.264577,37.229,-1988.8151019291,-2000.9875215111,-2012.842421539,-1848.12068153 -gdb_112549,COC1CC(C)(O)C1=O,3.06375,1.10909,0.9956,2.1333,72.93,-0.2332,-0.0347,0.1985,1277.2925,0.155499,-460.1543,-460.14418,-460.143235,-460.189353,36.088,-1805.4695223091,-1816.0053984191,-1826.6736789281,-1677.6986497651 -gdb_112550,CC1(C)CC(CO)C1O,2.80708,1.13451,1.02881,2.2306,81.58,-0.2411,0.0606,0.3017,1305.1331,0.20423,-425.418029,-425.407814,-425.40687,-425.452906,39.056,-2106.9524563051,-2120.9835575451,-2134.0244495831,-1952.5852423051 -gdb_112551,CC1(C)OC(CO)C1O,2.40804,1.23459,1.05457,2.9188,74.62,-0.2435,0.0546,0.2981,1258.9437,0.179813,-461.347239,-461.33697,-461.336026,-461.382294,37.984,-1926.1978613461,-1938.417344103,-1950.272244131,-1785.0572820481 -gdb_112552,CC1(O)CC(CO)C1O,2.51435,1.13907,0.99962,1.5303,74.55,-0.2487,0.0664,0.3151,1290.2377,0.179697,-461.342692,-461.332265,-461.331321,-461.377646,38.782,-1923.3445779231,-1935.464914258,-1947.319814286,-1782.1406202161 -gdb_112553,CC1C(CO)CC1(C)C,2.37467,1.11798,0.97182,1.3277,88.67,-0.2589,0.074,0.3329,1399.6618,0.227071,-389.485682,-389.474892,-389.473948,-389.520807,40.978,-2285.738555531,-2301.1865720931,-2315.413456141,-2118.412025663 -gdb_112554,CC1C(CO)CC1(C)O,2.41314,1.12653,0.97986,1.9657,81.64,-0.2503,0.0724,0.3227,1345.9073,0.20329,-425.41523,-425.404677,-425.403732,-425.45012,39.924,-2105.1960586141,-2119.015061812,-2132.055326341,-1950.8370022311 -gdb_112555,CC1C(CO)OC1(C)C,2.30336,1.22389,1.03027,2.8241,81.36,-0.2426,0.0703,0.3129,1316.0993,0.203624,-425.421527,-425.411123,-425.410179,-425.456627,39.083,-2109.1474827871,-2123.059984826,-2136.1008768641,-1954.9202032941 -gdb_112556,CCC1CC(C)(C)C1C,2.36113,1.10252,0.96112,0.1085,95.81,-0.2687,0.0759,0.3445,1466.6708,0.250489,-353.565226,-353.554224,-353.55328,-353.600488,42.251,-2471.986364276,-2489.0790819271,-2504.491957985,-2291.630865041 -gdb_112557,CCC1CC(C)(C)C1O,2.45082,1.10377,0.9725,1.3862,88.61,-0.2462,0.0654,0.3115,1417.7625,0.227149,-389.493161,-389.482393,-389.481448,-389.528311,40.966,-2290.4316953421,-2305.8935171021,-2320.119773641,-2123.120853199 -gdb_112558,CCC1CC(C)(O)C1C,2.58048,1.06616,0.91203,1.25,89,-0.2494,0.0707,0.3202,1455.4477,0.226809,-389.495923,-389.485132,-389.484188,-389.53112,41.155,-2292.1648752001,-2307.6122642531,-2321.839148301,-2124.8835259801 -gdb_112559,CCC1CC(C)(O)C1O,2.5558,1.14795,1.00671,2.5896,81.68,-0.2426,0.0599,0.3025,1344.7759,0.203434,-425.42607,-425.41556,-425.414616,-425.460993,39.731,-2111.9982561741,-2125.8442422591,-2138.8851342971,-1957.659907588 -gdb_112560,CCC1OC(C)(C)C1C,2.32411,1.18103,1.00289,1.5875,88.86,-0.2366,0.0768,0.3134,1395.7854,0.22659,-389.499426,-389.488583,-389.487639,-389.534978,40.758,-2294.3630392271,-2309.777797812,-2324.00468186,-2127.304455702 -gdb_112561,CCC1OC(C)(C)C1O,2.40021,1.18689,1.01817,0.4914,81.82,-0.2453,0.0559,0.3012,1343.9798,0.202788,-425.426073,-425.415389,-425.414445,-425.461587,39.641,-2112.000138701,-2125.73693822,-2138.777830258,-1958.032647934 -gdb_112562,COC1CC(C)(C)C1C,2.41489,1.19987,1.04924,0.9641,89.62,-0.2424,0.0795,0.3219,1350.2983,0.226465,-389.484463,-389.473692,-389.472748,-389.519484,40.636,-2284.9736220601,-2300.4335612931,-2314.660445341,-2117.581831256 -gdb_112563,COC1CC(C)(C)C1O,2.53302,1.20566,1.07189,2.4282,82.23,-0.2409,0.0751,0.316,1295.0224,0.203379,-425.413471,-425.403076,-425.402132,-425.448241,39.105,-2104.0922702831,-2118.010419903,-2131.051311941,-1949.65791282 -gdb_112564,COC1CC(C)(O)C1C,2.46723,1.26227,1.09179,2.3121,82.62,-0.2439,0.0728,0.3167,1276.4299,0.203269,-425.415884,-425.405521,-425.404577,-425.450512,39.082,-2105.6064495001,-2119.5446794081,-2132.585571446,-1951.0829857591 -gdb_112565,COC1CC(C)(O)C1O,2.61695,1.2316,1.08126,3.2535,75.48,-0.2399,0.0652,0.3051,1248.1996,0.178955,-461.339174,-461.328707,-461.327763,-461.374232,38.4,-1921.1370012611,-1933.2322372361,-1945.0871372641,-1779.9983044901 -gdb_112566,CC1(C)CC(CO)C=C1,3.53737,0.91252,0.88217,1.3162,87.86,-0.2347,0.0286,0.2633,1463.991,0.204934,-388.306053,-388.296137,-388.295193,-388.340656,37.874,-2173.3623612841,-2187.5817152241,-2200.622607262,-2019.0792334901 -gdb_112567,CC1(C)OC(CO)C=C1,2.80435,1.26463,1.14539,1.8512,80.34,-0.2381,0.0141,0.2523,1199.6424,0.180827,-424.238115,-424.228586,-424.227642,-424.272351,36.208,-1994.3974219931,-2007.081888919,-2018.936788947,-1852.998936496 -gdb_112568,CC1(O)CC(CO)C=C1,3.66796,0.91889,0.88443,1.755,80.83,-0.2423,0.0172,0.2595,1414.0714,0.18102,-424.233848,-424.224047,-424.223103,-424.268541,36.917,-1991.7198410901,-2004.2336255681,-2016.088525596,-1850.6081272061 -gdb_112569,CCC1CC(C)(C)C=C1,3.47893,0.90289,0.8735,0.141,95.19,-0.235,0.027,0.262,1538.1851,0.228233,-352.384482,-352.374305,-352.373361,-352.419318,39.231,-2358.910497494,-2374.7438045821,-2388.97068863,-2191.658641197 -gdb_112570,CCC1CC(C)(O)C=C1,3.59415,0.90641,0.87235,1.2897,88.01,-0.2423,0.0213,0.2636,1490.3511,0.204596,-388.311968,-388.302013,-388.301068,-388.34667,38.121,-2177.074077019,-2191.2689581081,-2204.309222637,-2022.8530726161 -gdb_112571,CCC1OC(C)(C)C=C1,2.80321,1.13299,1.01323,1.2658,88.15,-0.2294,0.0189,0.2483,1350.7311,0.203654,-388.315276,-388.305214,-388.304269,-388.350195,38.051,-2179.149876791,-2193.277614417,-2206.317878946,-2025.065041841 -gdb_112572,COC1CC(C)(C)C=C1,3.26844,1.06371,1.01275,0.9034,88.33,-0.2438,0.014,0.2577,1346.6204,0.204466,-388.299885,-388.289983,-388.289038,-388.334458,37.502,-2169.4918857721,-2183.7200248381,-2196.760289367,-2015.189932708 -gdb_112573,COC1CC(C)(O)C=C1,3.67909,0.94776,0.9123,2.3769,81.54,-0.248,0.0144,0.2623,1402.4656,0.180663,-424.226357,-424.216645,-424.215701,-424.260858,36.471,-1987.0191711711,-1999.5888039501,-2011.443703978,-1845.7869755591 -gdb_112574,COC1OC(C)(C)C=C1,2.91926,1.21308,1.0887,0.7759,80.9,-0.2521,0.0102,0.2622,1246.2418,0.180264,-424.237452,-424.227766,-424.226822,-424.27185,36.146,-1993.9813835261,-2006.567331539,-2018.422231567,-1852.684554487 -gdb_112575,CC1(CC(CO)C1)C#C,3.08225,0.92645,0.83842,1.8418,85.4,-0.2523,0.0568,0.3091,1464.3859,0.180002,-387.045069,-387.034958,-387.034014,-387.080162,37.824,-2009.9351723421,-2022.2550565391,-2034.109956567,-1869.33048573 -gdb_112576,CC1(CC(CO)C1)C#N,3.13316,0.92541,0.84242,5.1456,79.95,-0.2756,0.0387,0.3144,1436.1306,0.169836,-403.154184,-403.144424,-403.14348,-403.189169,35.677,-1929.8016455331,-1941.4526051361,-1952.714509159,-1795.5065619161 -gdb_112577,CC1(CC(CO)N1)C#N,3.70985,0.92571,0.89131,6.0871,76.53,-0.241,0.0256,0.2666,1360.896,0.158451,-419.193651,-419.184097,-419.183152,-419.228074,35.073,-1805.9633718921,-1816.8544180961,-1827.5226986051,-1677.6930021841 -gdb_112578,CC1(CC(CO)O1)C#C,3.4069,0.96714,0.91981,2.4434,78.16,-0.2544,0.0217,0.2761,1349.7665,0.156539,-422.974163,-422.964532,-422.963588,-423.008945,35.793,-1829.107786339,-1839.9511418591,-1850.6200498771,-1701.422882528 -gdb_112579,CC1(CC(CO)O1)C#N,3.40222,0.9671,0.9167,3.7428,72.76,-0.2721,0.0025,0.2746,1328.3429,0.146128,-439.080143,-439.070817,-439.069873,-439.114793,33.844,-1747.0070188151,-1757.152584327,-1767.22849634,-1625.6166577831 -gdb_112580,CCC1CC(C)(C1)C#C,2.99813,0.92795,0.83755,0.6877,92.46,-0.2522,0.0584,0.3106,1526.3764,0.203444,-351.124985,-351.114657,-351.113713,-351.160155,39.119,-2196.416414435,-2210.3778621761,-2223.418754214,-2042.745107916 -gdb_112581,CCC1CC(C)(C1)C#N,3.04281,0.92689,0.84037,4.0972,87,-0.298,0.0401,0.3381,1499.3218,0.193311,-367.234278,-367.224309,-367.223365,-367.269321,36.965,-2116.3945842281,-2129.6921274471,-2142.14002348,-1969.0209580331 -gdb_112582,CCC1CC(C)(N1)C#N,3.65437,0.90665,0.86987,5.1252,83.58,-0.2414,0.0277,0.2692,1443.1154,0.181814,-383.273346,-383.263532,-383.262588,-383.308003,36.445,-1992.3059344961,-2004.8115613571,-2016.666461385,-1851.0674637941 -gdb_112583,CCC1CC(C)(O1)C#C,3.288,0.95906,0.8995,1.5853,85.59,-0.2497,0.0329,0.2826,1429.4541,0.179389,-387.052704,-387.042614,-387.04167,-387.087923,37.535,-2014.7262035571,-2027.0592654431,-2038.914165471,-1874.2005830791 -gdb_112584,CCC1CC(C)(O1)C#N,3.29049,0.96211,0.90203,4.3392,80.17,-0.273,0.0136,0.2866,1402.7295,0.169087,-403.159663,-403.149905,-403.148961,-403.194693,35.514,-1933.2397673441,-1944.8919819651,-1956.153885988,-1798.972921632 -gdb_112585,CCC1CC(N)(C1)C#N,3.12649,0.92146,0.84061,2.9997,83.68,-0.2646,0.0291,0.2936,1476.9713,0.182467,-383.278549,-383.268703,-383.267758,-383.313511,36.489,-1995.570863823,-2008.0564103961,-2019.910682915,-1854.5237833661 -gdb_112586,CCC1CC(O)(C1)C#C,3.14577,0.91928,0.8388,1.1424,85.32,-0.2542,0.0332,0.2875,1483.7963,0.179809,-387.050601,-387.04054,-387.039596,-387.085549,37.897,-2013.40655213,-2025.7578117771,-2037.612711805,-1872.7108767131 -gdb_112587,CCC1CC(O)(C1)C#N,3.17406,0.92091,0.84281,3.3246,79.98,-0.2869,0.0134,0.3003,1455.4159,0.169549,-403.157455,-403.14777,-403.146826,-403.192231,35.801,-1931.8542274721,-1943.55225025,-1954.814154273,-1797.4279944741 -gdb_112588,CCN1CC(C1)(C)C#N,3.3977,0.9188,0.85381,3.6419,84.74,-0.2311,0.0293,0.2605,1460.0051,0.18176,-383.269777,-383.260042,-383.259098,-383.304412,35.847,-1990.066354875,-2002.6215549471,-2014.476454975,-1848.814078975 -gdb_112589,CCN1CC(C1)(C#N)N,3.40923,0.92448,0.85829,2.3971,81.44,-0.2253,0.026,0.2513,1435.951,0.170648,-399.311456,-399.301788,-399.300843,-399.346092,35.477,-1867.616131142,-1879.324194064,-1890.585470578,-1732.741856718 -gdb_112590,CCN1CC(C1)(C#C)O,3.49001,0.91814,0.85515,1.6324,83.11,-0.2137,0.0318,0.2456,1446.3173,0.167928,-403.083431,-403.073528,-403.072584,-403.118189,36.872,-1885.403501256,-1896.9647270721,-1908.226631095,-1750.965973096 -gdb_112591,CCN1CC(C1)(C#N)O,3.4949,0.92115,0.85869,2.9221,77.79,-0.2305,0.0119,0.2423,1417.4369,0.157634,-419.189475,-419.179937,-419.178993,-419.224037,34.808,-1803.3428943081,-1814.243980656,-1824.912888674,-1675.159748351 -gdb_112592,COC1CC(C)(C1)C#C,3.13235,0.96577,0.86512,0.8207,85.77,-0.2456,0.0549,0.3005,1441.1439,0.179598,-387.040999,-387.030954,-387.03001,-387.075942,37.445,-2007.381210712,-2019.742510503,-2031.597410531,-1866.68239775 -gdb_112593,COC1CC(C)(C1)C#N,3.18383,0.96376,0.867,3.5214,80.43,-0.2616,0.0364,0.298,1415.461,0.16942,-403.149866,-403.140161,-403.139217,-403.1847,35.325,-1927.092061671,-1938.777534269,-1950.039438292,-1792.7022241951 -gdb_112594,COC1CC(N)(C1)C#N,3.27826,0.95747,0.86765,2.4537,77.14,-0.2588,0.025,0.2838,1393.0981,0.158509,-419.193643,-419.184057,-419.183113,-419.22838,34.867,-1805.95835182,-1816.829317736,-1827.498225754,-1677.8850199381 -gdb_112595,COC1CC(O)(C1)C#C,3.30752,0.9548,0.86664,1.4132,78.62,-0.2508,0.0292,0.2801,1398.9619,0.155921,-422.965812,-422.956038,-422.955094,-423.000513,36.229,-1823.8674586801,-1834.621080413,-1845.289988431,-1696.13172664 -gdb_112596,COC1CC(O)(C1)C#N,3.35084,0.95401,0.86897,2.5945,73.4,-0.2648,0.0091,0.2739,1372.983,0.145609,-439.072222,-439.062807,-439.061863,-439.106786,34.163,-1742.0365200261,-1752.1262372371,-1762.20214925,-1620.59219322 -gdb_112597,NC1(CC(CO)C1)C#N,3.91538,0.89696,0.86833,3.8681,76.67,-0.2623,0.0301,0.2924,1376.8051,0.159207,-419.19876,-419.189224,-419.18828,-419.233225,35.103,-1809.169315373,-1820.0716567391,-1830.740564757,-1680.925301043 -gdb_112598,OCC1CC(O)(C1)C#C,3.23481,0.91849,0.83955,1.6934,78.31,-0.255,0.0331,0.288,1421.7922,0.156378,-422.970763,-422.960926,-422.959982,-423.00558,36.596,-1826.974255739,-1837.688344405,-1848.3572524231,-1699.3113147431 -gdb_112599,OCC1CC(O)(C1)C#N,3.26989,0.92013,0.84475,4.4582,72.98,-0.2767,0.013,0.2898,1392.438,0.146094,-439.077381,-439.067915,-439.066971,-439.112046,34.501,-1745.2738389571,-1755.3315532091,-1765.407465222,-1623.89289056 -gdb_112600,CC1(CC(CO)C1)C=O,3.73321,0.82889,0.79278,3.7772,79.86,-0.2444,-0.0166,0.2278,1513.0583,0.180118,-424.22459,-424.214539,-424.213594,-424.260013,36.546,-1985.910362768,-1998.2672699961,-2010.121542515,-1845.2567304541 -gdb_112601,CC1(CC(CO)O1)C=O,3.31423,0.97143,0.91085,2.0543,72.29,-0.2477,-0.0344,0.2134,1343.5166,0.156424,-460.154515,-460.144847,-460.143903,-460.189854,34.708,-1805.6044367441,-1816.4239469221,-1827.0928549401,-1678.0130317741 -gdb_112602,CCC1CC(C)(C1)C=O,3.63839,0.82804,0.79134,2.9239,86.97,-0.2441,-0.0162,0.2279,1579.3803,0.203572,-388.304413,-388.294154,-388.29321,-388.339918,37.833,-2172.3332465241,-2186.3373648771,-2199.378256915,-2018.6161318481 -gdb_112603,CCC1CC(C)(O1)C=O,3.18618,0.96633,0.89888,2.1413,79.78,-0.2399,-0.0274,0.2126,1418.8207,0.179414,-424.233252,-424.223156,-424.222212,-424.268955,36.382,-1991.3458457261,-2003.6745150491,-2015.5294150771,-1850.8679159321 -gdb_112604,CCC1CC(O)(C1)C=O,3.91928,0.82579,0.7962,2.5555,80.36,-0.2638,-0.034,0.2298,1532.614,0.180439,-424.236159,-424.226476,-424.225532,-424.270936,36.103,-1993.1700143891,-2005.7578449291,-2017.612744957,-1852.1110112611 -gdb_112605,CCN1CC(C1)(C=O)O,4.18705,0.84024,0.81865,2.54,78.07,-0.2215,-0.0438,0.1777,1485.3178,0.168429,-440.268012,-440.258417,-440.257473,-440.302872,35.131,-1864.553887222,-1876.307758301,-1887.569662324,-1729.924341308 -gdb_112606,COC1CC(C)(C1)C=O,2.84872,1.02668,0.89318,1.6094,80.15,-0.2491,-0.022,0.2272,1400.2763,0.179591,-424.220887,-424.210849,-424.209905,-424.256391,36.188,-1983.5866969411,-1995.951761786,-2007.806661814,-1842.9838928561 -gdb_112607,COC1CC(O)(C1)C=O,4.16579,0.85419,0.82151,2.6876,73.84,-0.2582,-0.0374,0.2208,1446.0088,0.156439,-460.151191,-460.141778,-460.140834,-460.185713,34.501,-1803.5185968281,-1814.498121801,-1825.167029819,-1675.414517005 -gdb_112608,OCC1CC(O)(C1)C=O,4.02963,0.82626,0.79696,2.9846,73.27,-0.2646,-0.0344,0.2302,1467.1473,0.157037,-460.156383,-460.146938,-460.145994,-460.191008,34.779,-1806.7766235561,-1817.736068241,-1828.404976259,-1678.7371771601 -gdb_112609,CC1(CO)CC(CO)C1,3.44924,0.8215,0.78484,0.4175,82.47,-0.26,0.0722,0.3321,1567.4158,0.203982,-425.409422,-425.398891,-425.397946,-425.444953,39.015,-2101.5514863421,-2115.384294738,-2128.424559267,-1947.594663228 -gdb_112610,CC1(CO)CC(CO)O1,2.95275,0.98218,0.91872,2.1663,74.71,-0.2508,0.0601,0.3108,1380.8674,0.181123,-461.346282,-461.336464,-461.335519,-461.381257,36.586,-1925.5973352331,-1938.0998245491,-1949.954097068,-1784.4065552151 -gdb_112611,CCC1(C)CC(C1)OC,3.40719,0.84722,0.80334,1.0744,89.91,-0.242,0.0802,0.3222,1611.3317,0.227092,-389.482053,-389.471408,-389.470464,-389.51757,39.881,-2283.4613253701,-2299.0003307371,-2313.227214785,-2116.38077903 -gdb_112612,CCC1(C)CC(CO)C1,3.39196,0.81017,0.76919,1.2621,89.38,-0.2605,0.0763,0.3368,1643.8045,0.227497,-389.486563,-389.475862,-389.474918,-389.522276,40.22,-2286.2913909601,-2301.7952558231,-2316.022139871,-2119.333836384 -gdb_112613,CCC1(C)CC(CO)O1,2.53087,1.07874,0.92451,2.6264,81.82,-0.2449,0.0693,0.3143,1408.579,0.20401,-425.421928,-425.411654,-425.410709,-425.457417,38.334,-2109.3991138961,-2123.3931921051,-2136.433456634,-1955.4159354041 -gdb_112614,CCC1(O)CC(C1)OC,3.64801,0.84227,0.80714,1.6218,82.83,-0.2435,0.0694,0.3129,1566.8325,0.203243,-425.411431,-425.400985,-425.400041,-425.446801,38.846,-2102.8121519231,-2116.698298584,-2129.739190622,-1948.75429986 -gdb_112615,CCC1(O)CC(CO)C1,2.92992,0.91983,0.838,2.6385,82,-0.2501,0.0699,0.3199,1500.5044,0.203707,-425.414666,-425.404196,-425.403252,-425.450241,39.159,-2104.8421435381,-2118.7132299831,-2131.754122021,-1950.91293082 -gdb_112616,CCC1CC(C)(C1)OC,3.37807,0.85002,0.809,1.0091,89.99,-0.2417,0.0853,0.327,1615.7085,0.226666,-389.483873,-389.473114,-389.47217,-389.519674,40.156,-2284.6033917501,-2300.0708610911,-2314.297745139,-2117.7010579661 -gdb_112617,CCC1CC(C)(CC)C1,3.35514,0.8064,0.7675,0.0279,96.51,-0.2717,0.0809,0.3526,1713.4421,0.250903,-353.566211,-353.555283,-353.554338,-353.602064,41.523,-2472.6044606411,-2489.7436139581,-2505.155862507,-2292.619819225 -gdb_112618,CCC1CC(C)(CC)O1,2.58288,1.02329,0.89522,1.4125,89.29,-0.2381,0.0803,0.3183,1504.1108,0.226934,-389.499761,-389.489031,-389.488087,-389.53577,40.035,-2294.573254742,-2310.0589218441,-2324.285805892,-2127.8014428301 -gdb_112619,CCC1CC(C)(CO)C1,3.40654,0.80777,0.76857,1.4788,89.22,-0.2538,0.0681,0.3218,1653.1821,0.227445,-389.488612,-389.477861,-389.476917,-389.524516,40.264,-2287.5771569011,-2303.0496463141,-2317.276530362,-2120.7394565441 -gdb_112620,CCC1CC(C)(CO)O1,2.57665,1.07479,0.92505,2.4296,82.01,-0.2452,0.0718,0.317,1416.0561,0.204037,-425.424233,-425.413968,-425.413024,-425.459642,38.276,-2110.8455221411,-2124.8452479311,-2137.8861399691,-1956.8121429291 -gdb_112621,CCC1CC(O)(CC)C1,3.67352,0.79638,0.76866,1.3174,89.52,-0.2503,0.0694,0.3197,1674.8831,0.227069,-389.495197,-389.484472,-389.483528,-389.53093,40.488,-2291.7093036661,-2307.1981083131,-2321.424992361,-2124.7642992701 -gdb_112622,CCC1CC(O)(CO)C1,2.97144,0.92826,0.8459,2.4348,81.68,-0.2549,0.064,0.3189,1496.1711,0.204209,-425.418812,-425.408563,-425.407619,-425.453931,38.767,-2107.4437958521,-2121.4535617861,-2134.4944538241,-1953.2284390301 -gdb_112623,CCN1CC(C1)(CO)O,4.08787,0.82047,0.79509,2.1184,79.58,-0.2229,0.0702,0.2931,1551.3304,0.192634,-441.455683,-441.445619,-441.444675,-441.490772,37.571,-1981.9765088471,-1995.2131836931,-2007.661079726,-1834.119700722 -gdb_112624,COC1(C)CC(CO)C1,3.53528,0.83901,0.79797,1.7171,82.75,-0.2419,0.0761,0.3179,1560.0944,0.203417,-425.405576,-425.395091,-425.394146,-425.441058,38.76,-2099.1380867281,-2112.9997605381,-2126.040025067,-1945.1505156731 -gdb_112625,COC1CC(C)(C1)OC,3.89733,0.90569,0.87823,0.4286,83.09,-0.2396,0.0866,0.3262,1466.4675,0.203019,-425.400313,-425.38995,-425.389006,-425.435407,38.338,-2095.8355068611,-2109.7737367691,-2122.814628807,-1941.604462314 -gdb_112626,COC1CC(C)(CO)C1,2.71421,1.04857,0.90959,2.3378,82.63,-0.2443,0.0704,0.3147,1416.5167,0.203655,-425.404391,-425.394026,-425.393082,-425.439605,38.551,-2098.394488563,-2112.331463453,-2125.372355491,-1944.238745096 -gdb_112627,COC1CC(O)(CO)C1,2.73785,1.08204,0.92546,2.4689,75.24,-0.2461,0.056,0.3021,1348.6994,0.180607,-461.336438,-461.326642,-461.325698,-461.370957,36.856,-1919.4201366371,-1931.9364311511,-1943.791331179,-1777.943212515 -gdb_112628,OCC1CC(O)(CO)C1,2.99603,0.93948,0.8554,1.7453,74.65,-0.2557,0.0635,0.3192,1422.662,0.180782,-461.339735,-461.329713,-461.328769,-461.374673,37.477,-1921.4890338101,-1933.8635112901,-1945.7184113181,-1780.275035959 -gdb_112629,CC1=C(C)CC(CO)C1,2.61874,1.0769,0.86108,1.2791,89.21,-0.2145,0.0397,0.2542,1449.2469,0.204758,-388.317031,-388.306763,-388.305819,-388.352221,37.971,-2180.2511550861,-2194.2496258581,-2207.290517896,-2026.3363750751 -gdb_112630,CCC1CC(C)=C(C)C1,2.94901,0.96779,0.76079,0.136,96.8,-0.2145,0.0391,0.2535,1617.5915,0.228042,-352.395626,-352.385066,-352.384121,-352.431094,39.346,-2365.90345779,-2381.4964289311,-2395.72268547,-2199.048187181 -gdb_112631,COC1CC(C)=C(C)C1,3.04555,1.00791,0.7888,1.0396,90.27,-0.2184,0.0352,0.2535,1530.589,0.204156,-388.310938,-388.300616,-388.299671,-388.346384,37.7,-2176.4277427491,-2190.3923280351,-2203.432592564,-2022.673605042 -gdb_112632,CC1=CC(=O)C(CO)C1,3.37394,1.1038,0.87148,5.1463,80.06,-0.2437,-0.0502,0.1935,1333.3805,0.159259,-423.07475,-423.065895,-423.06495,-423.108583,32.972,-1892.2270341221,-1903.557336626,-1914.2256171351,-1763.94662427 -gdb_112633,CCC1CC(C)=CC1=O,3.15695,1.09147,0.8552,3.937,87.31,-0.2279,-0.0372,0.1907,1411.513,0.181892,-387.147891,-387.138349,-387.137405,-387.182848,35.098,-2074.4569027401,-2087.1338395581,-2098.988739586,-1933.7668749041 -gdb_112634,CCC1CC(N)=CC1=O,3.17938,1.113,0.86626,5.8148,85.16,-0.2134,-0.0092,0.2042,1360.638,0.171442,-403.206922,-403.197588,-403.196644,-403.241354,35.056,-1962.8952151751,-1974.8134936121,-1986.075397635,-1828.2531190811 -gdb_112635,CCN1CC(=CC1=O)C,2.67212,1.21368,0.88975,4.3904,83.8,-0.2312,-0.02,0.2112,1358.6846,0.170721,-403.212435,-403.202982,-403.202038,-403.247266,34.206,-1966.3546722921,-1978.1982771581,-1989.460181181,-1831.9629522891 -gdb_112636,CCN1CC(=CC1=O)N,2.68228,1.23465,0.89283,5.5921,81.2,-0.2144,0.0007,0.2151,1318.2259,0.160048,-419.265465,-419.256231,-419.255287,-419.299977,34.096,-1851.027303218,-1862.119152302,-1872.78806032,-1722.812781811 -gdb_112637,COC1CC(C)=CC1=O,3.20085,1.14842,0.88289,3.4533,81.06,-0.2183,-0.0443,0.1741,1337.1892,0.157915,-423.059184,-423.049857,-423.048913,-423.093877,33.539,-1882.4592290281,-1893.4933472841,-1904.162255302,-1754.7184769161 -gdb_112638,COC1CC(N)=CC1=O,3.2041,1.17744,0.89873,5.3287,79.03,-0.2054,-0.0152,0.1902,1283.6072,0.147458,-439.11931,-439.110166,-439.109222,-439.153643,33.496,-1771.584663818,-1781.844435968,-1791.920347981,-1649.9953824331 -gdb_112639,NC1=CC(=O)C(CO)C1,3.40953,1.12795,0.88446,7.3528,77.94,-0.2285,-0.021,0.2075,1280.6338,0.148768,-439.135202,-439.126484,-439.12554,-439.168678,32.917,-1781.557036846,-1792.08412783,-1802.160039843,-1659.429980248 -gdb_112640,CC1=CC(O)C(CO)C1,3.20363,1.0808,0.87963,3.3722,80.91,-0.2484,0.0083,0.2568,1363.6671,0.182869,-424.241883,-424.232556,-424.231612,-424.276154,35.476,-1996.761875905,-2009.573099649,-2021.427999677,-1855.385353223 -gdb_112641,CC1C=C(C)CC1CO,1.95153,1.36909,0.91077,1.1233,88.23,-0.2222,0.0343,0.2566,1383.6911,0.205331,-388.308746,-388.298802,-388.297858,-388.34327,37.654,-2175.052243021,-2189.2540267091,-2202.294918747,-2020.7195420161 -gdb_112642,CC1N=C(C)OC1CO,2.05379,1.48534,0.95306,0.6452,76.05,-0.2431,0.0222,0.2652,1278.9299,0.170514,-440.312443,-440.302938,-440.301994,-440.347167,34.815,-1892.434739601,-1904.24508649,-1915.506990513,-1757.719852463 -gdb_112643,CC1N=C(N)OC1CO,2.06514,1.52319,0.96844,1.841,72.5,-0.2251,0.0513,0.2763,1235.2945,0.160107,-456.368247,-456.359077,-456.358133,-456.402425,34.399,-1778.848080493,-1789.979462644,-1800.648370662,-1650.167947408 -gdb_112644,CCC1CC(C)=CC1C,2.27297,1.17225,0.84895,0.2017,95.34,-0.2247,0.0338,0.2585,1497.8151,0.228634,-352.388042,-352.377784,-352.37684,-352.422887,38.989,-2361.144429534,-2376.9269083931,-2391.153792441,-2193.8982208181 -gdb_112645,CCC1CC(C)=CC1O,3.11997,1.04927,0.8651,2.0091,88.23,-0.2404,0.0167,0.2571,1444.4354,0.205324,-388.316439,-388.306466,-388.305522,-388.351063,37.691,-2179.8796697581,-2194.0632556851,-2207.104147723,-2025.6097196531 -gdb_112646,CCC1OC(C)=NC1C,2.19444,1.3622,0.92333,1.3415,83.59,-0.2372,0.0318,0.269,1360.7253,0.193472,-404.390795,-404.380801,-404.379857,-404.426319,36.429,-2077.9345576181,-2091.2157856031,-2103.663681636,-1930.60673958 -gdb_112647,CCC1OC(N)=NC1C,2.27377,1.36094,0.93436,1.5636,80.07,-0.219,0.0588,0.2778,1320.0867,0.183266,-420.446672,-420.437138,-420.436194,-420.481073,35.878,-1964.393706667,-1977.074408539,-1988.929308567,-1822.738569989 -gdb_112648,COC1CC(C)=CC1C,2.4664,1.20232,0.88717,1.201,88.99,-0.2282,0.0304,0.2585,1412.3543,0.204633,-388.30493,-388.294842,-388.293898,-388.339835,37.38,-2172.6576686771,-2186.7690910691,-2199.809983107,-2018.5640486011 -gdb_112649,COC1CC(C)=CC1O,2.92473,1.16468,0.92594,1.5676,81.74,-0.2367,0.0227,0.2594,1339.1034,0.181707,-424.23274,-424.223155,-424.222211,-424.267343,35.718,-1991.024561118,-2003.6738875401,-2015.528787568,-1849.8563714241 -gdb_112650,COC1OC(C)=NC1C,2.21706,1.49402,0.99615,1.9698,77.17,-0.248,0.0281,0.2761,1257.8628,0.169743,-440.314605,-440.304968,-440.304024,-440.349258,34.658,-1893.791414059,-1905.51892976,-1916.7808337831,-1759.031973782 -gdb_112651,COC1OC(N)=NC1C,2.24439,1.5184,1.00493,2.2673,73.67,-0.2237,0.0565,0.2802,1219.0304,0.159445,-456.370465,-456.361202,-456.360258,-456.404539,34.136,-1780.2398954551,-1791.312919269,-1801.981827287,-1651.494501434 -gdb_112652,CC1CC(CO)CC1=O,3.20643,0.97738,0.78789,3.7479,79.02,-0.2329,-0.0108,0.2221,1466.0142,0.181636,-424.263636,-424.254008,-424.253063,-424.298411,35.556,-2010.4120791821,-2023.0344227171,-2034.888695236,-1869.351821036 -gdb_112653,CC1CC(CO)NC1=O,3.13667,1.04839,0.83787,4.5407,76.32,-0.2345,0.039,0.2735,1390.7556,0.171509,-440.337512,-440.328137,-440.327193,-440.371938,34.602,-1908.1657627221,-1920.0576857811,-1931.3195898041,-1773.2638779021 -gdb_112654,CC1CC(CO)OC1=N,2.48737,1.24205,1.02433,2.1828,75.93,-0.2579,0.0225,0.2803,1250.5639,0.171661,-440.310517,-440.301367,-440.300423,-440.345099,33.944,-1891.2261572671,-1903.2592698511,-1914.5211738741,-1756.4221638511 -gdb_112655,CC1CC(CO)OC1=O,3.18662,1.07611,0.85777,3.5601,71.78,-0.2688,0.0086,0.2775,1351.1564,0.159354,-460.216239,-460.207263,-460.206319,-460.250309,33.091,-1844.3368022601,-1855.5905486661,-1866.2594566841,-1715.9490883691 -gdb_112656,CC1OC(CO)CC1=O,2.6222,1.27171,1.02969,0.9516,71.27,-0.2536,-0.0334,0.2203,1204.9062,0.158077,-460.186563,-460.177436,-460.176492,-460.221088,33.591,-1825.7148451761,-1836.8738377231,-1847.542745741,-1697.6126478801 -gdb_112657,CC1OC(CO)OC1=N,2.33174,1.48145,1.29749,1.8895,69.23,-0.2609,0.0177,0.2786,1079.3723,0.14725,-476.238261,-476.229393,-476.228449,-476.272222,32.529,-1709.5516341141,-1719.9839712391,-1730.0598832521,-1587.472895709 -gdb_112658,CC1OC(CO)OC1=O,2.33735,1.49322,1.31346,2.1165,64.42,-0.2684,0.0004,0.2688,1055.592,0.13509,-496.140455,-496.131756,-496.130812,-496.174227,31.551,-1660.4484273551,-1670.098260757,-1679.581176765,-1544.988653882 -gdb_112659,CCC1CC(=O)C(C)O1,2.59343,1.23582,1.01272,1.7582,78.51,-0.2438,-0.0246,0.2192,1276.7306,0.18097,-424.263652,-424.254023,-424.253079,-424.29867,35.366,-2010.422119326,-2023.0438353521,-2034.8987353801,-1869.5143458671 -gdb_112660,CCC1CC(C)C(=N)O1,2.4546,1.22393,1.0165,3.0477,83.28,-0.2506,0.0321,0.2827,1314.5025,0.194712,-404.388394,-404.378814,-404.37787,-404.423387,35.557,-2076.4279085091,-2089.9689252201,-2102.416821253,-1928.7668831921 -gdb_112661,CCC1CC(C)C(=O)C1,3.15869,0.96806,0.78205,2.8151,86.18,-0.2334,-0.0116,0.2218,1536.7834,0.205073,-388.342677,-388.332827,-388.331883,-388.377616,36.844,-2196.3442509,-2210.6050204341,-2223.645912472,-2042.2719661301 -gdb_112662,CCC1CC(C)C(=O)N1,3.11201,1.02557,0.82262,3.8417,83.54,-0.2352,0.0373,0.2725,1469.8085,0.194833,-404.41553,-404.40588,-404.404936,-404.450196,36,-2093.4559927331,-2106.9530838141,-2119.400979847,-1945.5897719731 -gdb_112663,CCC1CC(C)C(=O)O1,3.17166,1.0619,0.84883,4.1472,79.26,-0.2604,0.0172,0.2776,1422.3423,0.182384,-424.294698,-424.285301,-424.284357,-424.329153,34.698,-2029.9037637401,-2042.6710618541,-2054.525961882,-1888.6427027141 -gdb_112664,CCC1CC(N)C(=O)O1,3.20414,1.06567,0.85133,3.2614,75.49,-0.2417,0.012,0.2537,1390.9551,0.171626,-440.337161,-440.327865,-440.326921,-440.371503,34.239,-1907.945507063,-1919.887003333,-1931.1489073561,-1772.9909114871 -gdb_112665,CCC1CC(O)C(=N)O1,2.42471,1.30223,1.09748,1.9496,76.36,-0.2603,0.0167,0.277,1219.2428,0.171538,-440.313868,-440.304781,-440.303837,-440.347929,34.025,-1893.3289399261,-1905.401585577,-1916.6634896,-1758.1980143211 -gdb_112666,CCC1CC(O)C(=O)C1,3.3482,0.96892,0.79336,2.8922,78.82,-0.2499,-0.0265,0.2234,1470.7201,0.181934,-424.26636,-424.257013,-424.256069,-424.300694,35.196,-2012.1214136981,-2024.920087262,-2036.7749872901,-1870.7844240831 -gdb_112667,CCC1CC(O)C(=O)N1,3.2642,1.02898,0.8327,4.0576,76.22,-0.2484,0.0264,0.2748,1407.1446,0.171527,-440.339664,-440.330457,-440.329513,-440.373875,34.459,-1909.5161620901,-1921.5135066611,-1932.7754106841,-1774.479362835 -gdb_112668,CCC1CC(O)C(=O)O1,3.30986,1.06594,0.85716,3.4302,72.04,-0.2702,0.0042,0.2744,1361.7835,0.158948,-460.217184,-460.208187,-460.207242,-460.251234,33.248,-1844.9297982651,-1856.1703669821,-1866.8386474911,-1716.5295341941 -gdb_112669,CCC1CN(C)C(=O)C1,3.3646,0.98656,0.79421,3.7307,83.98,-0.2326,0.0382,0.2708,1496.7123,0.194816,-404.409611,-404.399886,-404.398942,-404.44442,35.493,-2089.741766962,-2103.191794868,-2115.639690901,-1941.965279989 -gdb_112670,CCC1CN(C)C(=O)N1,2.95969,1.1426,0.93203,3.9515,80.07,-0.2292,0.061,0.2902,1343.5561,0.183864,-420.468231,-420.458741,-420.457797,-420.502648,34.816,-1977.9221731981,-1990.630485466,-2002.4853854941,-1836.2770766641 -gdb_112671,CCC1CN(C)C(=O)O1,3.39273,1.07923,0.85895,4.702,76.65,-0.2442,0.0574,0.3017,1386.5782,0.171216,-440.349466,-440.340031,-440.339087,-440.384202,33.661,-1915.6670053081,-1927.5212778271,-1938.7831818501,-1780.9596482781 -gdb_112672,CCC1OC(C)C(=N)O1,3.12075,1.13103,0.89062,1.9666,77.29,-0.2657,0.0242,0.2898,1360.1381,0.170214,-440.31951,-440.31015,-440.309206,-440.354053,34.218,-1896.8693457041,-1908.7706813981,-1920.032585421,-1762.0408794371 -gdb_112673,CCC1OC(C)C(=O)O1,3.11944,1.13564,0.89748,2.8666,72.45,-0.2672,0.0059,0.2731,1336.8989,0.158017,-460.220785,-460.211564,-460.21062,-460.255271,33.266,-1847.1894581741,-1858.2894648751,-1868.958372893,-1719.0627880271 -gdb_112674,CCN1CC(C)C(=O)C1,3.24941,1.0219,0.8182,2.6504,83.7,-0.2213,-0.0159,0.2055,1466.2006,0.193347,-404.376883,-404.36721,-404.366266,-404.411518,35.828,-2069.2046524101,-2082.6873107841,-2095.135206817,-1921.318978871 -gdb_112675,CCN1CC(O)C(=O)C1,3.44612,1.02003,0.82723,2.506,76.42,-0.2276,-0.031,0.1966,1404.7943,0.170008,-440.299053,-440.289808,-440.288864,-440.33324,34.322,-1884.0323940911,-1896.00589332,-1907.267797343,-1748.98053462 -gdb_112676,CN1CC(CO)CC1=O,2.90546,1.11713,0.91985,4.0903,76.32,-0.2335,0.0385,0.272,1319.0366,0.171428,-440.330127,-440.320665,-440.319721,-440.36474,34.127,-1903.531608757,-1915.3689385331,-1926.630842556,-1768.74706812 -gdb_112677,CN1CC(CO)NC1=O,3.00485,1.17143,0.94872,4.4809,72.88,-0.2306,0.0581,0.2887,1268.9216,0.160522,-456.390201,-456.38098,-456.380036,-456.424375,33.374,-1792.624413079,-1803.7237922711,-1814.392700289,-1663.941769958 -gdb_112678,CN1CC(CO)OC1=O,3.35838,1.10494,0.87658,4.2191,69.24,-0.2508,0.0515,0.3023,1307.9563,0.148068,-476.270854,-476.26172,-476.260776,-476.305935,32.069,-1730.004034951,-1740.2694546821,-1750.3453666951,-1608.628106626 -gdb_112679,COC1CC(=O)C(C)O1,2.65023,1.33488,1.10536,2.3608,71.7,-0.244,-0.0237,0.2204,1171.9661,0.157651,-460.189622,-460.18042,-460.179476,-460.224006,33.426,-1827.6343952071,-1838.7463245791,-1849.4152325971,-1699.443719142 -gdb_112680,COC1CC(C)C(=N)O1,2.4311,1.35537,1.14078,2.7298,76.49,-0.2609,0.0286,0.2895,1190.8524,0.171221,-440.31302,-440.303887,-440.302943,-440.347119,33.689,-1892.7968122941,-1904.840592531,-1916.102496554,-1757.6897320311 -gdb_112681,COC1CC(C)C(=O)C1,3.25078,1.01016,0.81214,2.3343,79.59,-0.2365,-0.0165,0.2201,1449.3637,0.181187,-424.257197,-424.247589,-424.246644,-424.292011,35.216,-2006.3715487311,-2019.006442446,-2030.860714965,-1865.3357634361 -gdb_112682,COC1CC(C)C(=O)O1,2.45557,1.35237,1.14083,3.5243,71.55,-0.2629,0.012,0.2749,1173.0881,0.15902,-460.215274,-460.206258,-460.205314,-460.249359,32.761,-1843.7312560751,-1854.959902121,-1865.628810139,-1715.3529548191 -gdb_112683,COC1CC(N)C(=O)O1,2.47491,1.3839,1.17165,3.018,68.26,-0.2391,0.0056,0.2447,1131.4275,0.148467,-476.258198,-476.249421,-476.248477,-476.291953,32.106,-1722.0622810471,-1732.5517214911,-1742.627633504,-1599.854275788 -gdb_112684,COC1CC(O)C(=N)O1,3.36161,1.1144,0.89469,3.1883,70.28,-0.268,0.0192,0.2871,1296.5051,0.147352,-476.236356,-476.227452,-476.226508,-476.270459,32.519,-1708.3562294691,-1718.76597627,-1728.841888283,-1586.366597342 -gdb_112685,COC1CC(O)C(=O)C1,3.45018,1.01115,0.82517,3.1028,72.33,-0.2521,-0.0307,0.2213,1384.498,0.157837,-460.180187,-460.171032,-460.170088,-460.214507,33.665,-1821.7138477921,-1832.855270087,-1843.524178105,-1693.4830111511 -gdb_112686,COC1CC(O)C(=O)O1,3.36686,1.11975,0.89757,3.374,65.47,-0.2719,0.0019,0.2738,1276.2928,0.135177,-496.13677,-496.127997,-496.127053,-496.170793,31.566,-1658.1360566901,-1667.739454426,-1677.222370434,-1542.8337879761 -gdb_112687,COC1CN(C)C(=O)C1,2.97707,1.14304,0.94123,3.6398,77.22,-0.2346,0.0372,0.2718,1316.2694,0.170736,-440.323773,-440.314284,-440.31334,-440.358622,33.836,-1899.5444165711,-1911.364803604,-1922.626707627,-1764.907968058 -gdb_112688,COC1CN(C)C(=O)O1,3.15086,1.21126,0.97141,4.0654,69.84,-0.2464,0.0568,0.3032,1246.0737,0.147523,-476.271173,-476.261996,-476.261052,-476.305796,31.891,-1730.204210322,-1740.442647166,-1750.518559179,-1608.5408828751 -gdb_112689,NC1CC(CO)OC1=O,3.22004,1.0797,0.85988,2.366,68.08,-0.2487,0.0033,0.252,1320.4272,0.148562,-476.258544,-476.24966,-476.248716,-476.292513,32.65,-1722.279399161,-1732.701696142,-1742.7776081551,-1600.205680828 -gdb_112690,OCC1CC(O)C(=N)O1,2.45796,1.32066,1.10589,1.3257,69.04,-0.2626,0.0076,0.2702,1157.981,0.148391,-476.235622,-476.226923,-476.225979,-476.26929,32.509,-1707.8956378631,-1718.434024009,-1728.5099360221,-1585.633039321 -gdb_112691,OCC1CC(O)C(=O)C1,3.39681,0.97982,0.80075,3.304,71.71,-0.2499,-0.026,0.2239,1398.5191,0.158509,-460.187578,-460.178459,-460.177515,-460.221781,33.884,-1826.3517668111,-1837.51577943,-1848.1846874481,-1698.047511617 -gdb_112692,OCC1CC(O)C(=O)N1,2.48951,1.27873,1.07917,3.0789,68.29,-0.2391,0.0199,0.259,1173.5975,0.148681,-476.259473,-476.250623,-476.249679,-476.29333,32.796,-1722.8623550221,-1733.305987309,-1743.381899322,-1600.718355681 -gdb_112693,OCC1CC(O)C(=O)O1,3.3231,1.07918,0.86518,2.1354,64.66,-0.2773,-0.0044,0.2729,1292.2702,0.135847,-496.138316,-496.12971,-496.128766,-496.172022,31.692,-1659.1061856041,-1668.814377343,-1678.2972933511,-1543.604996537 -gdb_112694,CC1=CC(CO)CC1O,2.91657,1.00985,0.80963,2.0266,81.77,-0.2352,0.0229,0.258,1451.6966,0.181664,-424.237611,-424.227736,-424.226792,-424.27261,36.476,-1994.0811574571,-2006.5485062691,-2018.403406297,-1853.161461327 -gdb_112695,CC1CC(CO)C=C1C,2.84052,0.99881,0.79811,1.9077,88.81,-0.2295,0.0242,0.2537,1513.4641,0.205151,-388.311927,-388.301823,-388.300878,-388.347038,37.764,-2177.0483491501,-2191.1497313981,-2204.189995927,-2023.0839959281 -gdb_112696,CC1OC(CO)C=C1C,2.92032,1.12177,0.90969,3.0779,81.64,-0.2305,0.0155,0.246,1353.4052,0.181294,-424.24067,-424.230961,-424.230017,-424.275415,35.949,-1996.0007074881,-2008.572222794,-2020.427122822,-1854.921624072 -gdb_112697,CCC1CC(C)C(C)=C1,2.85089,0.98944,0.79077,0.2803,96.53,-0.224,0.0328,0.2569,1585.9803,0.228435,-352.390271,-352.379918,-352.378974,-352.425466,39.073,-2362.543147095,-2378.2660125991,-2392.492896647,-2195.516566529 -gdb_112698,CCC1CC(O)C(C)=C1,2.90761,0.9924,0.79766,1.4244,89.05,-0.2353,0.0221,0.2574,1528.5788,0.205111,-388.316033,-388.305945,-388.305001,-388.351135,37.772,-2179.6249011041,-2193.7363234961,-2206.777215534,-2025.6549003011 -gdb_112699,CCC1OC(C)C(C)=C1,2.9182,1.08853,0.88431,1.5756,89.44,-0.2246,0.0245,0.2491,1440.179,0.204187,-388.317732,-388.307579,-388.306635,-388.352835,37.655,-2180.691038895,-2194.761673202,-2207.80256524,-2026.721665601 -gdb_112700,COC1CC(C)C(C)=C1,2.9245,1.03364,0.82621,1.2111,89.88,-0.2332,0.0254,0.2586,1496.4967,0.204556,-388.305529,-388.295395,-388.294451,-388.340795,37.405,-2173.033546568,-2187.1161035461,-2200.156995584,-2019.166457241 -gdb_112701,COC1CC(O)C(C)=C1,2.47417,1.25139,1.07863,2.2701,81.57,-0.2452,0.0077,0.2529,1259.0661,0.181805,-424.232403,-424.222815,-424.221871,-424.26689,35.636,-1990.813090585,-2003.46053448,-2015.315434508,-1849.5721098471 -gdb_112702,COC1OC(C)C(C)=C1,2.91821,1.17493,0.97204,1.1688,81.97,-0.2458,0.0157,0.2615,1320.5999,0.180706,-424.240063,-424.230213,-424.229269,-424.274933,35.827,-1995.6198095251,-2008.102846062,-2019.95774609,-1854.619164734 -gdb_112703,CC1CC(CO)CC1C,2.71918,0.99388,0.8228,1.189,88.58,-0.2612,0.0772,0.3384,1521.0132,0.229399,-389.509945,-389.49972,-389.498776,-389.545492,38.864,-2300.9638063981,-2316.7663655451,-2330.993249593,-2133.9020853281 -gdb_112704,CC1CC(CO)CC1O,3.01577,0.99587,0.8786,2.0987,81.38,-0.2551,0.055,0.3102,1425.5092,0.205491,-425.437249,-425.427126,-425.426182,-425.472493,37.894,-2119.0131792851,-2133.1020113531,-2146.142903391,-1964.876261088 -gdb_112705,CC1CC(CO)OC1C,3.01015,1.05867,0.90204,2.897,81.51,-0.2435,0.0734,0.3169,1394.3066,0.205741,-425.441974,-425.432164,-425.431219,-425.476977,37.077,-2121.9781593101,-2136.2634016951,-2149.3036662241,-1967.690011444 -gdb_112706,CC1OC(CO)CC1O,2.35889,1.28548,1.10131,3.6188,74.56,-0.2397,0.0594,0.2991,1223.4642,0.182143,-461.36802,-461.358486,-461.357542,-461.402403,35.813,-1939.2381258751,-1951.9188277471,-1963.7737277751,-1797.675860529 -gdb_112707,CC1OC(CO)OC1C,2.38158,1.33089,1.21915,2.3525,74.67,-0.2479,0.0762,0.3242,1178.5222,0.181736,-461.372561,-461.363096,-461.362152,-461.406752,35.436,-1942.0876442441,-1954.8116442371,-1966.666544265,-1800.4048971701 -gdb_112708,CCC1CC(C)C(C)C1,2.9308,0.94676,0.7991,0.163,95.72,-0.2924,0.0774,0.3698,1610.6693,0.252611,-353.58879,-353.578259,-353.577315,-353.624762,40.237,-2486.7729863521,-2504.1612607421,-2519.5741368,-2306.863018507 -gdb_112709,CCC1CC(C)C(C)O1,3.01398,1.0231,0.86405,1.4348,89.26,-0.237,0.081,0.3181,1495.0394,0.228447,-389.519082,-389.508758,-389.507814,-389.554569,38.857,-2306.6973561311,-2322.4377918871,-2336.664675935,-2139.5979845211 -gdb_112710,CCC1CC(C)C(O)C1,2.99264,1.0058,0.90558,1.2866,88.62,-0.2586,0.0678,0.3264,1465.0567,0.22915,-389.5167,-389.506466,-389.505522,-389.551865,39.008,-2305.2026296931,-2320.9995412591,-2335.226425307,-2137.9012001851 -gdb_112711,CCC1CC(O)C(C)O1,2.36947,1.24181,1.07038,2.5275,82.03,-0.2372,0.0658,0.3029,1300.2013,0.20496,-425.444516,-425.434508,-425.433564,-425.479439,37.53,-2123.5732871881,-2137.7342827911,-2150.775174829,-1969.2349386021 -gdb_112712,CCC1CC(O)C(O)C1,3.18478,0.95118,0.80841,0.7362,81.34,-0.251,0.0654,0.3165,1500.1315,0.205949,-425.444081,-425.434098,-425.433154,-425.479606,37.38,-2123.3003207731,-2137.4770041011,-2150.5178961391,-1969.339732605 -gdb_112713,CCC1OC(C)C(C)O1,2.73203,1.13588,0.92828,1.0686,82.31,-0.247,0.0877,0.3347,1398.0798,0.204536,-425.450906,-425.440868,-425.439924,-425.4861,37.235,-2127.583069698,-2141.7252400311,-2154.766132069,-1973.4147760511 -gdb_112714,COC1CC(C)C(C)C1,2.76546,1.09675,0.98105,1.0606,88.87,-0.244,0.0752,0.3193,1392.802,0.229038,-389.505462,-389.495366,-389.494422,-389.540282,38.444,-2298.1506835511,-2314.0341913591,-2328.261075407,-2130.632763438 -gdb_112715,COC1CC(C)C(C)O1,2.90207,1.157,1.01684,0.7438,81.72,-0.2543,0.0803,0.3345,1318.5498,0.20515,-425.442947,-425.433028,-425.432084,-425.477713,36.962,-2122.5887255671,-2136.805569471,-2149.846461509,-1968.1518580681 -gdb_112716,COC1CC(C)C(O)C1,2.722,1.18723,1.08905,2.5369,81.7,-0.247,0.0702,0.3172,1278.4198,0.206059,-425.436627,-425.427037,-425.426093,-425.47099,36.671,-2118.6228686871,-2133.046163052,-2146.08705509,-1963.933115061 -gdb_112717,COC1CC(O)C(C)O1,2.27211,1.41716,1.25837,1.5153,74.75,-0.2516,0.0808,0.3324,1155.0473,0.1822,-461.374217,-461.364902,-461.363958,-461.408225,35.102,-1943.1267991481,-1955.944925491,-1967.7998255191,-1801.3292179271 -gdb_112718,COC1CC(O)C(O)C1,2.36151,1.30222,1.21377,3.2045,74.24,-0.2463,0.066,0.3123,1177.8077,0.1832,-461.365111,-461.356114,-461.35517,-461.398986,34.673,-1937.4127021941,-1950.430376399,-1962.285276427,-1795.531662276 -gdb_112719,OCC1CC(O)C(O)C1,3.23486,0.95786,0.81152,1.0802,74.31,-0.2514,0.064,0.3154,1432.3189,0.182445,-461.365273,-461.355491,-461.354547,-461.40079,36.134,-1937.5143586521,-1950.039438292,-1961.89433832,-1796.663688512 -gdb_112720,CC1(C)C(O)CC1CO,2.36929,1.12729,0.96098,0.5339,81.82,-0.2515,0.075,0.3266,1358.5894,0.203339,-425.413559,-425.402885,-425.401941,-425.448683,39.956,-2104.1474910751,-2117.8905656841,-2130.9314577221,-1949.935271798 -gdb_112721,CC1(O)C(O)CC1CO,2.42509,1.1364,0.96524,1.2291,74.8,-0.2505,0.0739,0.3244,1313.5367,0.179678,-461.343052,-461.33263,-461.331686,-461.377969,38.838,-1923.5704811631,-1935.693955043,-1947.548855071,-1782.3433056231 -gdb_112722,CC1CC(CO)C1(C)C,2.31513,1.117,0.94786,1.2898,88.92,-0.2591,0.076,0.335,1418.8777,0.22691,-389.487558,-389.476717,-389.475772,-389.522759,41.091,-2286.915762415,-2302.3317760181,-2316.558032557,-2119.6369232311 -gdb_112723,CC1CC(CO)C1(C)O,2.34958,1.12286,0.95038,1.7937,81.63,-0.2452,0.0686,0.3138,1375.86,0.203407,-425.417631,-425.407049,-425.406104,-425.452654,39.932,-2106.702707723,-2120.50351316,-2133.5437776891,-1952.4271100371 -gdb_112724,CC1OC(CO)C1(C)C,2.09635,1.27318,1.08367,2.7525,81.37,-0.2439,0.0671,0.311,1296.1082,0.203592,-425.417847,-425.407403,-425.406459,-425.453333,39.022,-2106.8382496671,-2120.7256513461,-2133.766543384,-1952.853188648 -gdb_112725,CC1OC(CO)C1(C)O,2.18614,1.25373,1.03173,3.6162,74.68,-0.2447,0.0587,0.3034,1280.2705,0.179728,-461.345108,-461.334828,-461.333884,-461.380407,38.07,-1924.8606396671,-1937.073219825,-1948.928119853,-1783.8731725651 -gdb_112726,CCC1CC(C)C1(C)C,2.28706,1.11268,0.94335,0.0637,96.05,-0.2706,0.0779,0.3484,1480.3831,0.25035,-353.567687,-353.556635,-353.555691,-353.602997,42.362,-2473.530663925,-2490.5920061261,-2506.004882184,-2293.2052851221 -gdb_112727,CCC1CC(C)C1(C)O,2.33764,1.12085,0.94815,1.2806,89.03,-0.2465,0.0724,0.3189,1435.5607,0.226709,-389.497383,-389.486546,-389.485602,-389.532559,41.259,-2293.0810383401,-2308.4995619791,-2322.726446027,-2125.7865114311 -gdb_112728,CCC1CC(O)C1(C)C,2.34172,1.12181,0.95581,1.2255,88.94,-0.2507,0.0757,0.3265,1420.5192,0.226747,-389.493533,-389.482645,-389.4817,-389.528794,41.237,-2290.6651286901,-2306.0516493701,-2320.277905909,-2123.4239400461 -gdb_112729,CCC1CC(O)C1(C)O,2.39739,1.12957,0.95989,1.1992,81.89,-0.2488,0.0742,0.323,1375.8662,0.203116,-425.423318,-425.41268,-425.411736,-425.458368,40.113,-2110.2713514061,-2124.0370163391,-2137.0779083771,-1956.0126964631 -gdb_112730,CCC1OC(C)C1(C)C,2.16812,1.21361,1.00909,1.5553,89.19,-0.2371,0.079,0.3162,1396.0028,0.226302,-389.496668,-389.485692,-389.484748,-389.532545,40.825,-2292.6323694051,-2307.963669293,-2322.190553341,-2125.777726305 -gdb_112731,CCC1OC(C)C1(C)O,2.20579,1.22373,1.00969,2.2695,82.25,-0.2389,0.0676,0.3065,1352.7758,0.202703,-425.424381,-425.413699,-425.412755,-425.459773,39.708,-2110.9383934731,-2124.67644801,-2137.717340048,-1956.894346608 -gdb_112732,COC1CC(C)C1(C)C,2.34196,1.18604,1.00166,0.9595,89.62,-0.242,0.0813,0.3233,1384.6989,0.226439,-389.485536,-389.474675,-389.473731,-389.520774,40.748,-2285.6469392171,-2301.05040264,-2315.277286688,-2118.391317866 -gdb_112733,COC1CC(C)C1(C)O,2.41773,1.18528,1.00357,1.0669,82.5,-0.244,0.0819,0.3259,1342.5892,0.202844,-425.415183,-425.404567,-425.403623,-425.450247,39.612,-2105.1665656911,-2118.946035822,-2131.98692786,-1950.9166958741 -gdb_112734,COC1CC(O)C1(C)C,2.36857,1.19549,1.01182,1.4664,82.06,-0.2477,0.0733,0.321,1328.5564,0.202882,-425.411546,-425.400894,-425.39995,-425.446688,39.584,-2102.884315458,-2116.6411952651,-2129.682087303,-1948.6833913431 -gdb_112735,COC1CC(O)C1(C)O,2.42434,1.20164,1.01655,1.3311,74.96,-0.2394,0.0677,0.307,1285.373,0.179295,-461.339401,-461.329025,-461.328081,-461.37428,38.447,-1921.2794458041,-1933.4317850981,-1945.286685126,-1780.0284249221 -gdb_112736,CC1CC(CO)C11CC1,2.3644,1.20339,0.92452,1.6771,85.61,-0.2541,0.072,0.3261,1367.49,0.204988,-388.264969,-388.255185,-388.254241,-388.299705,37.242,-2147.5817815281,-2161.8839666561,-2174.924858694,-1993.3821124311 -gdb_112737,CC1CC(CO)C11CO1,2.43986,1.20339,0.92146,2.2021,78.77,-0.2559,0.0724,0.3283,1334.052,0.180971,-424.191247,-424.181668,-424.180724,-424.225812,35.611,-1964.987330181,-1977.6404216571,-1989.495321685,-1823.7952951451 -gdb_112738,CC1OC(CO)C11CC1,2.26906,1.33578,1.02782,2.7084,78.6,-0.2432,0.0658,0.309,1257.2019,0.181434,-424.194024,-424.184658,-424.183714,-424.228337,35.278,-1966.7299226741,-1979.516673567,-1991.371573595,-1825.3797553701 -gdb_112739,CC1OC(CO)C11CN1,2.29915,1.32892,1.0176,3.371,75.13,-0.249,0.0585,0.3075,1243.3794,0.170104,-440.235097,-440.225842,-440.224898,-440.269455,34.42,-1843.8994284871,-1855.8666526261,-1867.128556649,-1708.9548730551 -gdb_112740,CC1OC(CO)C11CO1,2.30502,1.32835,1.00914,2.4913,71.44,-0.2538,0.0611,0.3149,1231.906,0.157287,-460.117672,-460.108486,-460.107542,-460.15203,33.731,-1782.4851226571,-1793.6070921731,-1804.2760001911,-1654.278131358 -gdb_112741,CCC1CC(C)C11CC1,2.35674,1.19895,0.92178,0.1357,93.21,-0.2582,0.0863,0.3445,1428.3508,0.228267,-352.344382,-352.334351,-352.333406,-352.379198,38.566,-2333.747386594,-2349.6723099961,-2363.898566535,-2166.482980117 -gdb_112742,CCC1CC(C)C11CO1,2.41876,1.19329,0.91477,1.7504,85.85,-0.2511,0.0743,0.3254,1398.1932,0.204412,-388.271595,-388.261792,-388.260848,-388.306307,36.9,-2151.7396561621,-2166.0299186191,-2179.070810657,-1997.5249268491 -gdb_112743,CCC1CC(O)C11CC1,2.41989,1.19838,0.92433,1.5571,85.93,-0.251,0.0778,0.3288,1376.6444,0.204885,-388.271194,-388.261446,-388.260502,-388.305797,37.27,-2151.488025053,-2165.8128005051,-2178.853692543,-1997.204897259 -gdb_112744,CCC1CC(O)C11CN1,2.44823,1.20131,0.9202,1.3694,82.52,-0.2331,0.0677,0.3008,1359.4145,0.193582,-404.312301,-404.302631,-404.301686,-404.346848,36.457,-2028.6788661721,-2042.1634070731,-2054.610675597,-1880.7379718411 -gdb_112745,CCC1CC(O)C11CO1,2.49961,1.19614,0.92178,2.1591,78.99,-0.2518,0.0597,0.3115,1343.4211,0.180823,-424.195301,-424.185706,-424.184762,-424.229808,35.76,-1967.531251667,-1980.174302999,-1992.029203027,-1826.302821109 -gdb_112746,CCC1OC(C)C11CC1,2.24674,1.30779,0.99988,1.532,86.21,-0.2377,0.0842,0.3219,1334.2316,0.204325,-388.272345,-388.262525,-388.261581,-388.307108,36.983,-2152.210287912,-2166.489882716,-2179.530774754,-1998.027561558 -gdb_112747,CCC1OC(C)C11CN1,2.26193,1.30922,0.99361,1.7205,82.64,-0.2402,0.0692,0.3093,1317.2417,0.193071,-404.314014,-404.304336,-404.303392,-404.348694,36.089,-2029.7537890891,-2043.233309918,-2055.681205951,-1881.8963534551 -gdb_112748,CCC1OC(C)C11CO1,2.28435,1.30308,0.98591,1.6709,78.94,-0.2495,0.0777,0.3272,1306.9474,0.180301,-424.196734,-424.187135,-424.186191,-424.231415,35.374,-1968.4304720641,-1981.07101336,-1992.925913388,-1827.3112280721 -gdb_112749,COC1CC(C)C11CC1,2.42641,1.27863,0.97085,1.0571,87.03,-0.2417,0.0834,0.3251,1338.8126,0.204453,-388.261356,-388.251555,-388.25061,-388.296074,36.885,-2145.314591511,-2159.606108986,-2172.646373515,-1991.103627252 -gdb_112750,COC1CC(C)C11CN1,2.47459,1.27351,0.96623,1.9567,83.38,-0.2388,0.0756,0.3144,1321.4289,0.193297,-404.304188,-404.294519,-404.293575,-404.338791,35.976,-2023.5878856551,-2037.073054065,-2049.520950098,-1875.6821318281 -gdb_112751,COC1CC(C)C11CO1,2.48987,1.27054,0.96374,2.1388,79.6,-0.2516,0.068,0.3196,1309.4497,0.180492,-424.186925,-424.177346,-424.176402,-424.221503,35.27,-1962.275236283,-1974.928327759,-1986.783227787,-1821.0913588641 -gdb_112752,COC1CC(O)C11CC1,2.45861,1.28857,0.98123,1.6114,79.69,-0.2484,0.0746,0.323,1283.0275,0.181148,-424.187488,-424.178024,-424.17708,-424.22189,35.534,-1962.62852385,-1975.353778861,-1987.208678889,-1821.334204847 -gdb_112753,COC1CC(O)C11CN1,2.49435,1.28501,0.97506,3.0977,76.03,-0.2398,0.0659,0.3058,1266.6274,0.169892,-440.228086,-440.218737,-440.217793,-440.262395,34.692,-1839.4999628881,-1851.408201181,-1862.670105204,-1704.524659515 -gdb_112754,COC1CC(O)C11CO1,2.51427,1.28034,0.97096,2.7834,72.24,-0.2476,0.056,0.3036,1255.5494,0.157083,-460.110152,-460.100898,-460.099954,-460.144415,33.98,-1777.7662549771,-1788.845553881,-1799.5144618991,-1649.4996503231 -gdb_112755,COC1CN(C)C11CC1,2.59008,1.29545,0.97397,1.5888,84.31,-0.197,0.0869,0.2839,1309.231,0.192344,-404.2918,-404.282096,-404.281152,-404.326335,36.105,-2015.814304163,-2029.2775097581,-2041.725405791,-1867.865879724 -gdb_112756,OCC1CC(O)C11CC1,2.43958,1.20851,0.93169,2.4107,78.76,-0.2521,0.0726,0.3247,1312.8968,0.181526,-424.190935,-424.181424,-424.18048,-424.225391,35.944,-1964.7915473731,-1977.487309461,-1989.342209489,-1823.531113856 -gdb_112757,OCC1CC(O)C11CN1,2.46083,1.20389,0.92139,0.3513,75.16,-0.2377,0.0617,0.2994,1299.7646,0.170341,-440.232652,-440.223261,-440.222316,-440.267002,35.112,-1842.365168982,-1854.247051897,-1865.508328411,-1707.415593478 -gdb_112758,OCC1CC(O)C11CO1,2.52515,1.20571,0.92836,1.7864,71.92,-0.2559,0.0596,0.3155,1279.4296,0.157373,-460.115077,-460.105698,-460.104754,-460.149459,34.477,-1780.8567368021,-1791.8575970811,-1802.5265050991,-1652.6648057191 -gdb_112759,CCN1CC(O)C1=NC,2.16724,1.25187,0.92146,2.0019,84.32,-0.2075,0.0285,0.236,1372.7621,0.181014,-420.393142,-420.382593,-420.381649,-420.430048,36.927,-1930.8031498971,-1942.846930134,-1954.701830162,-1790.719923264 -gdb_112760,CC1CC(CO)C1C#C,2.28055,1.2191,0.90258,0.6999,84.65,-0.2534,0.0488,0.3022,1356.4509,0.180502,-387.04458,-387.034489,-387.033544,-387.079665,37.393,-2009.628320441,-2021.9607548181,-2033.815027337,-1869.018613757 -gdb_112761,CC1CC(CO)C1C#N,2.32229,1.22635,0.91324,2.7404,79.36,-0.2729,0.0307,0.3036,1324.7978,0.170297,-403.153855,-403.144119,-403.143174,-403.188828,35.251,-1929.5951950721,-1941.2612148911,-1952.522491405,-1795.2925813471 -gdb_112762,CC1NC(CO)C1C#N,2.1934,1.322,0.97039,4.4962,76.07,-0.2489,0.0223,0.2711,1261.0278,0.15957,-419.19772,-419.188322,-419.187378,-419.232542,34.112,-1808.516706013,-1819.5056436211,-1830.174551639,-1680.496712396 -gdb_112763,CC1OC(CO)C1C#C,2.1097,1.37857,1.01903,2.3968,77.04,-0.2493,0.0339,0.2832,1233.4654,0.157162,-422.973498,-422.963896,-422.962952,-423.008393,35.277,-1828.6904928541,-1839.552046135,-1850.220954153,-1701.07649756 -gdb_112764,CC1OC(CO)C1C#N,2.14474,1.37974,1.0188,3.2759,72.09,-0.2658,0.0128,0.2786,1210.3801,0.146732,-439.080244,-439.070949,-439.070005,-439.115169,33.275,-1747.0703972241,-1757.2354155151,-1767.311327528,-1625.852601167 -gdb_112765,CCC1CC(C)C1C#C,2.2597,1.20808,0.89934,0.6272,91.91,-0.2518,0.0505,0.3023,1417.5893,0.203904,-351.124623,-351.114324,-351.11338,-351.15982,38.672,-2196.189256177,-2210.1689016791,-2223.209793717,-2042.5348924011 -gdb_112766,CCC1CC(C)C1C#N,2.30339,1.21252,0.90792,3.9512,86.53,-0.2952,0.0329,0.3281,1387.5771,0.193721,-367.234114,-367.224166,-367.223222,-367.269221,36.531,-2116.291672752,-2129.6023936601,-2142.050289693,-1968.9582071331 -gdb_112767,CCC1CC(O)C1C#C,2.38457,1.19901,0.9128,1.5336,84.44,-0.2522,0.0397,0.2919,1356.1513,0.180766,-387.05225,-387.042424,-387.041479,-387.086894,37.098,-2014.4413144711,-2026.9400387331,-2038.794311252,-1873.554876318 -gdb_112768,CCC1CC(O)C1C#N,2.41761,1.2045,0.91976,3.6363,79.1,-0.276,0.023,0.2989,1328.7967,0.170456,-403.160189,-403.150666,-403.149722,-403.194765,35.088,-1933.5698370781,-1945.3695163141,-1956.631420337,-1799.0181022801 -gdb_112769,CCC1CN(C)C1C#N,2.36609,1.24481,0.92647,3.2206,83.41,-0.2333,0.0183,0.2516,1346.3348,0.181881,-383.265783,-383.255897,-383.254953,-383.300807,35.66,-1987.560083929,-2000.0205301421,-2011.87543017,-1846.5519090301 -gdb_112770,CCC1OC(C)C1C#C,2.11018,1.34299,0.98063,1.1289,84.73,-0.2478,0.0408,0.2886,1315.1798,0.179949,-387.052356,-387.042275,-387.04133,-387.087825,37.005,-2014.507830425,-2026.846539892,-2038.700812411,-1874.139087197 -gdb_112771,CCC1OC(C)C1C#N,2.15106,1.34605,0.98672,2.9446,79.61,-0.2646,0.0201,0.2846,1287.6455,0.169685,-403.160031,-403.150309,-403.149365,-403.195265,34.923,-1933.4706906561,-1945.145495601,-1956.407399624,-1799.33185678 -gdb_112772,CCN1CC(C)C1C#N,2.254,1.23783,0.90019,4.2698,84.33,-0.2359,0.0164,0.2523,1372.8688,0.181855,-383.269007,-383.259218,-383.258274,-383.303871,35.583,-1989.583172945,-2002.104487531,-2013.959387559,-1848.4745966061 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-gdb_112777,CNC1CC(O)C1C#N,2.12328,1.41695,1.09014,3.8978,76.63,-0.226,0.0214,0.2473,1197.5501,0.15933,-419.194947,-419.185651,-419.184707,-419.229117,34.206,-1806.7766235561,-1817.8295670821,-1828.4984751,-1678.347494071 -gdb_112778,CNC1CN(C)C1C#N,2.43956,1.27929,0.94844,3.2628,80.53,-0.2296,0.0166,0.2462,1302.3608,0.170749,-399.303045,-399.293322,-399.292378,-399.337799,34.964,-1862.338152943,-1874.01170287,-1885.273606893,-1727.537924581 -gdb_112779,COC1CC(C)C1C#C,2.3574,1.34831,0.9768,1.1588,85.19,-0.2399,0.0489,0.2888,1290.8814,0.180042,-387.040578,-387.030555,-387.029611,-387.07546,36.994,-2007.117029423,-2019.492134412,-2031.34703444,-1866.3799384121 -gdb_112780,COC1CC(C)C1C#N,2.40121,1.35365,0.98488,4.2116,79.94,-0.2633,0.0298,0.2931,1264.1637,0.169867,-403.149515,-403.139855,-403.138911,-403.184273,34.859,-1926.8718060121,-1938.5855165151,-1949.847420538,-1792.434277852 -gdb_112781,COC1CC(O)C1C#C,2.43357,1.3557,0.99324,1.7331,77.7,-0.2487,0.0376,0.2863,1228.8002,0.15679,-422.967317,-422.957744,-422.9568,-423.001751,35.467,-1824.811859725,-1835.691610767,-1846.360518785,-1696.9085827821 -gdb_112782,COC1CC(O)C1C#N,2.3495,1.32565,0.96897,5.0973,73.14,-0.2642,0.0296,0.2938,1243.4756,0.146079,-439.070331,-439.060858,-439.059914,-439.105238,33.654,-1740.8499005071,-1750.903222196,-1760.979134209,-1619.6208092881 -gdb_112783,COC1CN(C)C1C#C,2.01915,1.44304,0.91367,1.8775,83.62,-0.2175,0.0372,0.2546,1330.2267,0.167906,-403.069658,-403.059696,-403.058752,-403.104597,36.029,-1876.760819799,-1888.285022584,-1899.546926607,-1742.4368707681 -gdb_112784,COC1CN(C)C1C#N,2.04848,1.44791,0.92085,5.3159,78.17,-0.2357,0.0163,0.252,1301.0543,0.157684,-419.177194,-419.167559,-419.166615,-419.212028,33.999,-1795.636456279,-1806.4766742541,-1817.145582272,-1667.62399277 -gdb_112785,OCC1CC(O)C1C#C,2.41232,1.20852,0.91575,2.3518,77.27,-0.2535,0.0376,0.2911,1295.3374,0.157297,-422.972104,-422.962464,-422.96152,-423.006655,35.854,-1827.8157453081,-1838.6534532471,-1849.322361265,-1699.9858869181 -gdb_112786,OCC1CC(O)C1C#N,2.43947,1.21759,0.92468,2.8675,72.03,-0.2773,0.0208,0.2981,1266.5749,0.146986,-439.07988,-439.070555,-439.06961,-439.114347,33.828,-1746.8419839481,-1756.988176969,-1767.063461473,-1625.336788769 -gdb_112787,CC1CC(CO)C1C=O,2.12093,1.19186,0.84063,1.9945,79.67,-0.2436,-0.023,0.2206,1407.735,0.180691,-424.218508,-424.208488,-424.207544,-424.254086,36.16,-1982.0938530301,-1994.4702130371,-2006.325113065,-1841.537484611 -gdb_112788,CC1CC(CO)N1C=O,2.0786,1.34147,0.92973,4.831,77.61,-0.2375,0.0246,0.2622,1307.8218,0.169996,-440.297003,-440.287268,-440.286324,-440.332161,34.925,-1882.7460006411,-1894.41202046,-1905.673924483,-1748.3034524091 -gdb_112789,CC1OC(CO)C1C=O,2.07732,1.26551,0.91761,2.0802,72.35,-0.2518,-0.0402,0.2116,1306.6769,0.157134,-460.146137,-460.136479,-460.135535,-460.182198,34.218,-1800.3471663421,-1811.17295161,-1821.841859628,-1673.20882287 -gdb_112790,CCC1CC(C)C1C=O,2.10019,1.18314,0.83714,2.9778,86.71,-0.2405,-0.0199,0.2206,1471.0061,0.204105,-388.298625,-388.288378,-388.287434,-388.334378,37.454,-2168.7012244321,-2182.7128728931,-2195.753764931,-2015.1397319881 -gdb_112791,CCC1CC(C)N1C=O,2.02808,1.31918,0.93217,3.9586,84.57,-0.2391,0.0226,0.2617,1364.8512,0.193264,-404.376191,-404.366172,-404.365228,-404.411678,36.282,-2068.7704161821,-2082.0359564421,-2094.483852475,-1921.4193803111 -gdb_112792,CCC1CC(O)C1C=O,1.92714,1.41048,1.00715,2.386,78.84,-0.2432,-0.0205,0.2227,1283.4905,0.180193,-424.222109,-424.212053,-424.211109,-424.258215,36.206,-1984.3535129391,-1996.7072826221,-2008.5621826501,-1844.1284692721 -gdb_112793,CCC1CN(C)C1C=O,2.06692,1.25955,0.86107,2.5817,83.64,-0.2115,-0.0294,0.1821,1419.5699,0.191897,-404.331535,-404.321226,-404.320281,-404.367537,36.714,-2040.748374278,-2053.8319369281,-2066.279205452,-1893.7205055421 -gdb_112794,CCC1OC(C)C1C=O,1.9476,1.43599,0.98919,2.1571,79.29,-0.2459,-0.0292,0.2167,1297.0983,0.179821,-424.225959,-424.215901,-424.214957,-424.26198,35.808,-1986.7694225891,-1999.121937254,-2010.976837282,-1846.491040657 -gdb_112795,CCN1CC(C)C1C=O,2.34935,1.13741,0.85041,2.7856,84.08,-0.2238,-0.0277,0.196,1439.2173,0.1919,-404.339236,-404.329005,-404.328061,-404.375281,36.577,-2045.5808210871,-2058.7133294391,-2071.161225472,-1898.579935238 -gdb_112796,CCN1CC(O)C1C=O,2.25018,1.17754,0.85951,3.5842,77.12,-0.2346,-0.033,0.2016,1387.1253,0.16865,-440.262275,-440.2525,-440.251556,-440.29756,35.142,-1860.953868089,-1872.594787548,-1883.856691571,-1726.5910135 -gdb_112797,CN1CC(CO)C1C=O,2.13245,1.32479,0.90809,2.3681,76.02,-0.2137,-0.033,0.1806,1313.9257,0.168639,-440.249978,-440.24007,-440.239125,-440.285584,35.216,-1853.237389916,-1864.794850678,-1876.056127192,-1719.075965716 -gdb_112798,COC1CC(C)C1C=O,2.17427,1.26782,0.89047,3.9459,80.08,-0.2394,-0.0163,0.223,1369.4094,0.180195,-424.215546,-424.205537,-424.204593,-424.251128,35.799,-1980.2351713721,-1992.618433978,-2004.473334006,-1839.6813129891 -gdb_112799,COC1CC(O)C1C=O,2.07512,1.34928,1.04851,4.2321,72.89,-0.2369,-0.0238,0.213,1229.5461,0.157202,-460.139306,-460.129844,-460.1289,-460.174534,34.043,-1796.0606523631,-1807.009429395,-1817.678337413,-1668.3995938941 -gdb_112800,COC1CN(C)C1C=O,1.89276,1.44922,0.88904,3.6888,77.8,-0.223,-0.024,0.199,1346.6194,0.167985,-440.250247,-440.240247,-440.239303,-440.285868,34.946,-1853.406189837,-1864.905919771,-1876.167823794,-1719.254178272 -gdb_112801,OCC1CC(O)C1C=O,2.66323,1.16653,0.9574,3.3576,71.88,-0.2523,-0.0407,0.2116,1261.0536,0.157874,-460.149828,-460.140468,-460.139524,-460.18432,34.145,-1802.6633020611,-1813.6760850111,-1824.344993029,-1674.540396968 -gdb_112802,CC1CC(CO)C1CO,2.3287,1.07916,0.88795,2.4151,81.62,-0.2578,0.0707,0.3285,1416.6846,0.204636,-425.402253,-425.391765,-425.39082,-425.437757,38.556,-2097.052874321,-2110.9126656041,-2123.9529301331,-1943.079108464 -gdb_112803,CC1OC(CO)C1CO,2.47714,1.1069,0.89735,2.7502,74.49,-0.2446,0.0619,0.3065,1361.337,0.181283,-461.33461,-461.324521,-461.323577,-461.370179,36.542,-1918.2730501851,-1930.605484562,-1942.46038459,-1777.4550105131 -gdb_112804,CCC1C(C)CC1CO,2.24196,1.07422,0.88,1.3034,88.68,-0.2586,0.074,0.3326,1483.6333,0.228145,-389.480895,-389.470221,-389.469277,-389.516375,39.823,-2282.734669948,-2298.2554775541,-2312.482361602,-2115.6309057751 -gdb_112805,CCC1C(C)CC1OC,1.9015,1.34059,0.87733,1.1477,89.9,-0.2434,0.0796,0.323,1458.7924,0.227629,-389.480772,-389.470099,-389.469155,-389.516348,39.492,-2282.6574863411,-2298.1789214561,-2312.405805504,-2115.6139630321 -gdb_112806,CCC1C(C)OC1CO,2.37215,1.1038,0.89387,2.8193,81.36,-0.2433,0.0686,0.312,1424.6737,0.204682,-425.413522,-425.403218,-425.402274,-425.449153,37.844,-2104.1242732421,-2118.099526181,-2131.140418219,-1950.2302010281 -gdb_112807,CCC1C(O)CC1CO,2.43066,1.08543,0.92605,0.7815,81.92,-0.2497,0.0694,0.3191,1402.2689,0.204529,-425.409399,-425.398959,-425.398015,-425.444772,38.599,-2101.5370536351,-2115.42696535,-2128.467857388,-1947.481084099 -gdb_112808,CCC1C(O)CC1OC,2.38328,1.17717,1.00633,2.3947,82.59,-0.246,0.0725,0.3185,1351.4079,0.204529,-425.40771,-425.397555,-425.396611,-425.442804,37.757,-2100.4771909341,-2114.545942714,-2127.5868347521,-1946.2461463871 -gdb_112809,CCC1CC(C)C1CC,2.19948,1.06924,0.87277,0.1008,95.83,-0.2715,0.0757,0.3473,1550.1425,0.251508,-353.56042,-353.549504,-353.54856,-353.596111,41.124,-2468.9705560221,-2486.1172394471,-2501.530115505,-2288.8842581481 -gdb_112810,CCC1CC(C)C1CO,2.4501,1.04028,0.80723,1.2648,89.26,-0.2592,0.0745,0.3337,1542.1808,0.227923,-389.483781,-389.473047,-389.472103,-389.519441,39.929,-2284.5456609221,-2300.0288179881,-2314.255702036,-2117.554848369 -gdb_112811,CCC1CC(C)C1OC,2.32124,1.12802,0.84662,1.0314,90.05,-0.2395,0.0766,0.3161,1509.9987,0.227349,-389.480628,-389.469835,-389.46889,-389.516655,39.56,-2282.5671250451,-2298.0132590801,-2312.239515619,-2115.8066082951 -gdb_112812,CCC1CC(O)C1CC,2.44168,1.04457,0.80872,1.4114,89.4,-0.2521,0.0722,0.3242,1547.9488,0.227893,-389.4888,-389.478078,-389.477134,-389.524432,39.997,-2287.6951285931,-2303.1858157671,-2317.412699815,-2120.686745788 -gdb_112813,CCC1CC(O)C1CO,2.6432,1.03592,0.82179,3.1578,81.76,-0.2452,0.0608,0.306,1477.121,0.205108,-425.414535,-425.40429,-425.403346,-425.449721,38.225,-2104.7599398591,-2118.7722158291,-2131.813107867,-1950.5866261401 -gdb_112814,CCC1CC(O)C1OC,2.44561,1.12682,0.8608,1.3063,82.44,-0.2393,0.0688,0.3081,1446.8211,0.204443,-425.408468,-425.398177,-425.397232,-425.443963,37.897,-2100.9528427561,-2114.936253312,-2127.976517841,-1946.9734293181 -gdb_112815,CCC1OC(C)C1CC,2.30214,1.09801,0.86558,1.6325,89.09,-0.2372,0.0781,0.3153,1508.3335,0.227393,-389.491761,-389.480907,-389.479963,-389.528526,39.611,-2289.553182742,-2304.961038728,-2319.187922776,-2123.255767634 -gdb_112816,CCC1OC(C)C1CO,2.43938,1.09582,0.86305,2.0979,82.23,-0.2378,0.0683,0.3061,1449.8856,0.204079,-425.413062,-425.402489,-425.401545,-425.449223,38.286,-2103.8356191021,-2117.64207212,-2130.682964158,-1950.274126658 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-gdb_112833,CC1OC(CO)C2NC12,2.69601,1.33647,1.04144,3.7266,74.92,-0.2355,0.068,0.3036,1204.3053,0.17172,-440.262551,-440.253912,-440.252968,-440.295905,33.079,-1861.127060573,-1873.480830256,-1884.742734279,-1725.552486105 -gdb_112834,CC1OC(CO)C2OC12,2.73945,1.3452,1.05174,2.8484,71.12,-0.2512,0.0803,0.3315,1180.8422,0.158877,-460.14568,-460.13712,-460.136175,-460.179065,32.301,-1800.0603947291,-1811.575184879,-1822.243465388,-1671.242837173 -gdb_112835,CCC1CC(C)C2CC12,2.75012,1.13538,0.91432,0.2407,92.1,-0.2588,0.084,0.3428,1422.9862,0.230295,-352.37169,-352.362302,-352.361358,-352.405555,37.005,-2350.883402366,-2367.2118140551,-2381.438698103,-2183.02223483 -gdb_112836,CCC1CC(C)C2OC12,2.88986,1.14924,0.93513,1.744,85.01,-0.253,0.0877,0.3407,1370.1286,0.20618,-388.299757,-388.290566,-388.289622,-388.333613,35.393,-2169.4115646201,-2184.0858625851,-2197.126754623,-2014.6596876031 -gdb_112837,CCC1CC(O)C2CC12,2.82584,1.13647,0.91926,1.4367,84.92,-0.2521,0.0758,0.3279,1368.2647,0.206763,-388.295026,-388.285848,-388.284904,-388.328817,35.8,-2166.4428195411,-2181.1252751231,-2194.166167161,-2011.6501544391 -gdb_112838,CCC1CC(O)C2CN12,3.52113,1.08767,0.94236,2.0268,81.48,-0.228,0.068,0.296,1328.2122,0.194963,-404.332282,-404.323213,-404.322268,-404.365992,34.968,-2041.2171235011,-2055.0787973111,-2067.526065835,-1892.7510041371 -gdb_112839,CCC1CC(O)C2NC12,2.9148,1.14575,0.93818,2.2981,81.11,-0.2354,0.0719,0.3072,1334.1502,0.19584,-404.340465,-404.331557,-404.330613,-404.374109,34.662,-2046.3520296481,-2060.314732407,-2072.76262844,-1897.84449469 -gdb_112840,CCC1CC(O)C2OC12,2.9615,1.14938,0.94058,1.879,77.37,-0.2509,0.0777,0.3285,1315.6442,0.182904,-424.223541,-424.214674,-424.21373,-424.25723,33.993,-1985.2521058271,-1998.3519837111,-2010.206883739,-1843.5103729071 -gdb_112841,CCC1OC(C)C2CC12,2.67327,1.27433,0.99379,1.3086,85.69,-0.2462,0.0883,0.3345,1313.6621,0.206153,-388.300766,-388.291615,-388.290671,-388.334461,35.493,-2170.0447212011,-2184.744119526,-2197.785011564,-2015.191815235 -gdb_112842,CCC1OC(C)C2NC12,2.69747,1.30073,1.02149,2.5797,82.56,-0.2358,0.0746,0.3104,1276.2645,0.194596,-404.340218,-404.33114,-404.330195,-404.37398,34.723,-2046.1970349251,-2060.053061154,-2072.500329678,-1897.763546029 -gdb_112843,CCC1OC(C)C2OC12,2.74075,1.3089,1.03134,1.8714,78.69,-0.2517,0.0911,0.3428,1252.5778,0.181798,-424.223828,-424.214836,-424.213892,-424.257597,33.936,-1985.4322009101,-1998.453640169,-2010.308540197,-1843.74066871 -gdb_112844,COC1CC(C)C2CC12,2.90142,1.17736,0.95378,1.1533,85.67,-0.2422,0.0821,0.3243,1342.3937,0.206348,-388.286827,-388.277637,-388.276693,-388.320687,35.371,-2161.2978732501,-2175.9727987241,-2189.013690762,-2006.5485062691 -gdb_112845,COC1CC(C)C2NC12,3.01719,1.17753,0.95955,1.8096,82.43,-0.2305,0.0761,0.3067,1319.607,0.194936,-404.328107,-404.319032,-404.318087,-404.361918,34.564,-2038.5972734261,-2052.4551821821,-2064.902450706,-1890.194532471 -gdb_112846,COC1CC(C)C2OC12,3.08417,1.18031,0.96492,2.6744,78.54,-0.2476,0.0819,0.3295,1299.2009,0.182122,-424.212148,-424.203154,-424.20221,-424.245965,33.793,-1978.1028957901,-1991.123080031,-2002.977980059,-1836.441484022 -gdb_112847,COC1CC(C)N2CC12,3.09409,1.17798,0.97336,1.8183,82.05,-0.2289,0.082,0.3109,1306.191,0.19461,-404.323683,-404.314648,-404.313704,-404.357397,34.494,-2035.8211736101,-2049.704182726,-2062.152078759,-1887.3575642821 -gdb_112848,COC1CC(O)C2CC12,2.98435,1.17848,0.95832,2.1805,78.58,-0.2424,0.0725,0.3149,1288.3792,0.182852,-424.209846,-424.200891,-424.199946,-424.243571,34.14,-1976.6583700721,-1989.703027164,-2001.557299683,-1834.939227476 -gdb_112849,COC1CC(O)C2NC12,3.1082,1.17785,0.96871,1.8656,74.75,-0.2411,0.0705,0.3116,1262.353,0.1718,-440.253544,-440.244844,-440.243899,-440.287128,33.048,-1855.4750870101,-1867.790578644,-1879.051855158,-1720.044839612 -gdb_112850,COC1CC(O)C2OC12,3.16597,1.18002,0.97012,2.1391,70.98,-0.2545,0.0739,0.3285,1245.0936,0.158828,-460.135937,-460.127271,-460.126327,-460.16956,32.4,-1793.9465745421,-1805.394848738,-1816.063756756,-1665.278364128 -gdb_112851,COC1OC(C)C2CC12,2.79364,1.33308,1.04621,1.2311,79.07,-0.2545,0.0901,0.3445,1231.393,0.182434,-424.220811,-424.211878,-424.210934,-424.254491,33.731,-1983.5390062571,-1996.597468547,-2008.452368575,-1841.791625756 -gdb_112852,COC1OC(C)C2NC12,2.8386,1.34804,1.06532,2.4512,75.91,-0.2402,0.0741,0.3143,1202.9093,0.17086,-440.257319,-440.248487,-440.247543,-440.291038,32.941,-1857.8439334851,-1870.076593931,-1881.338497954,-1722.498399802 -gdb_112853,COC1OC(C)C2OC12,2.88706,1.35661,1.07609,2.4205,72.02,-0.256,0.078,0.334,1179.7757,0.158057,-460.140364,-460.131602,-460.130658,-460.174147,32.159,-1796.7245568851,-1808.112590217,-1818.781498235,-1668.156747911 -gdb_112854,OCC1CC(O)C2CC12,2.86013,1.15117,0.92858,1.3706,77.76,-0.252,0.0751,0.3271,1301.6653,0.183397,-424.216272,-424.207338,-424.206394,-424.249846,34.494,-1980.6907429061,-1993.7485776871,-2005.603477715,-1838.876846451 -gdb_112855,OCC1CC(O)C2CN12,2.16957,1.75462,1.46734,2.6469,73.34,-0.229,0.0521,0.2811,1011.3983,0.172832,-440.249147,-440.241,-440.240056,-440.28168,32.436,-1852.7159299371,-1865.378434048,-1876.640338071,-1716.62617058 -gdb_112856,OCC1CC(O)C2NC12,2.94933,1.1594,0.94711,3.0814,73.97,-0.2369,0.0711,0.308,1268.7624,0.172336,-440.261313,-440.252595,-440.251651,-440.294852,33.433,-1860.350204431,-1872.6544009031,-1883.916304926,-1724.8917191281 -gdb_112857,OCC1CC(O)C2OC12,2.99725,1.16384,0.94981,2.2196,70.27,-0.2517,0.0712,0.323,1250.0549,0.159397,-460.144316,-460.135645,-460.134701,-460.177899,32.748,-1799.2044724531,-1810.6496091041,-1821.3185171221,-1670.5111616791 -gdb_112858,CC1=CC(O)CC1CO,2.33548,1.26571,0.99807,1.8921,81.05,-0.2378,0.0175,0.2553,1277.0047,0.18184,-424.236773,-424.226954,-424.22601,-424.2716,36.462,-1993.5553049151,-2006.057794231,-2017.912694259,-1852.527677237 -gdb_112859,CC1CC(CO)C(C)=C1,2.83512,1.08149,0.84424,1.3037,89.17,-0.2226,0.0352,0.2578,1446.919,0.205065,-388.311733,-388.301636,-388.300692,-388.346605,37.772,-2176.9266124041,-2191.032387215,-2204.073279253,-2022.8122845311 -gdb_112860,CC1OC(CO)C(C)=C1,1.84907,1.56484,0.95465,2.7465,81.59,-0.2311,0.0158,0.247,1302.4306,0.181268,-424.240604,-424.230881,-424.229937,-424.275373,35.954,-1995.9592918941,-2008.5220220741,-2020.376922102,-1854.895268694 -gdb_112861,CCC1CC(C)C=C1C,2.06691,1.23226,0.83335,0.3056,96.18,-0.224,0.0339,0.2579,1513.5614,0.228478,-352.390251,-352.379946,-352.379001,-352.425295,39.028,-2362.530596915,-2378.2835828511,-2392.50983939,-2195.4092624901 -gdb_112862,CCC1CC(O)C=C1C,2.08521,1.2349,0.83833,2.0636,88.48,-0.235,0.0201,0.2551,1455.1874,0.205121,-388.315253,-388.305213,-388.304269,-388.350225,37.758,-2179.135444084,-2193.2769869081,-2206.317878946,-2025.0838671111 -gdb_112863,CCC1OC(C)C=C1C,1.88717,1.47908,0.92737,1.5428,89.29,-0.2247,0.0243,0.249,1380.9502,0.204162,-388.317689,-388.307534,-388.30659,-388.352802,37.664,-2180.664056008,-2194.733435297,-2207.774327335,-2026.700957804 -gdb_112864,COC1CC(C)C=C1C,2.71378,1.12854,0.86,1.1241,89.91,-0.2309,0.0275,0.2584,1446.1003,0.204515,-388.30492,-388.294751,-388.293807,-388.340116,37.481,-2172.651393587,-2186.7119877501,-2199.752879788,-2018.74037863 -gdb_112865,COC1CC(O)C=C1C,2.1294,1.45161,1.07631,2.9281,81.32,-0.2405,0.0089,0.2494,1232.4764,0.181572,-424.229178,-424.219391,-424.218447,-424.26478,35.798,-1988.78937406,-2001.3119436641,-2013.166843692,-1848.248065857 -gdb_112866,COC1OC(C)C=C1C,1.94396,1.60034,1.01713,0.8161,82.1,-0.2427,0.0175,0.2602,1269.9671,0.180649,-424.241023,-424.23114,-424.230196,-424.275939,35.852,-1996.222218165,-2008.684546905,-2020.539446933,-1855.250438788 -gdb_112867,CC1CC(=O)C(CO)O1,1.99854,1.54804,1.03834,3.2667,71.45,-0.2495,-0.0324,0.2171,1196.6829,0.15807,-460.185313,-460.176169,-460.175225,-460.219887,33.628,-1824.9304589261,-1836.0787838201,-1846.7476918381,-1696.8590095711 -gdb_112868,CC1CC(CO)C(=N)O1,3.30505,1.11321,0.88762,4.198,76.88,-0.2504,0.0189,0.2692,1330.7305,0.172049,-440.319298,-440.310499,-440.309555,-440.352934,33.393,-1896.7363137961,-1908.989682039,-1920.251586062,-1761.3386968661 -gdb_112869,CC1CC(CO)C(=O)C1,3.24446,1.05434,0.84048,3.8604,78.8,-0.247,-0.0278,0.2193,1401.2333,0.182566,-424.268167,-424.259024,-424.258079,-424.302154,34.73,-2013.2553224611,-2026.1820078611,-2038.0362803801,-1871.700587223 -gdb_112870,CC1CC(CO)C(=O)N1,3.25342,1.10649,0.88321,5.1868,76.06,-0.2497,0.0229,0.2727,1336.6997,0.172431,-440.342438,-440.333546,-440.332602,-440.376123,33.723,-1911.2568720561,-1923.4518819621,-1934.7137859851,-1775.8900030671 -gdb_112871,CC1CC(CO)C(=O)O1,3.33661,1.12022,0.89556,4.6905,71.81,-0.2635,0.0028,0.2664,1307.9378,0.159802,-460.219616,-460.210903,-460.209959,-460.253235,32.589,-1846.4559001531,-1857.874681426,-1868.5435894441,-1717.7851797031 -gdb_112872,CC1OC(CO)C(=N)O1,2.27284,1.40378,0.93018,3.2131,69.91,-0.2696,0.0168,0.2864,1252.8493,0.147154,-476.240476,-476.231539,-476.230595,-476.274631,32.652,-1710.9415665491,-1721.330605553,-1731.406517566,-1588.9845648901 -gdb_112873,CC1OC(CO)C(=O)O1,2.16109,1.65199,1.29021,1.7468,64.44,-0.2679,-0.0005,0.2674,1049.6335,0.135073,-496.141454,-496.132735,-496.131791,-496.175348,31.542,-1661.0753088461,-1670.712592068,-1680.1955080761,-1545.692091471 -gdb_112874,CCC1CC(C)CC1=O,3.06516,1.04107,0.82449,2.7279,86.24,-0.2317,-0.0128,0.2189,1481.6779,0.205194,-388.342219,-388.332438,-388.331494,-388.377042,36.79,-2196.0568517781,-2210.3609194331,-2223.401811471,-2041.9117759641 -gdb_112875,CCC1CC(C)NC1=O,2.45221,1.2559,1.00895,3.6963,82.69,-0.234,0.0366,0.2706,1304.7567,0.19508,-404.412585,-404.40297,-404.402026,-404.44744,35.852,-2091.607978728,-2105.1270326241,-2117.574928657,-1943.8603571691 -gdb_112876,CCC1CC(C)OC1=N,2.38297,1.29901,1.03611,3.0549,83.42,-0.2519,0.0318,0.2837,1286.3496,0.194669,-404.38772,-404.378173,-404.377229,-404.422446,35.575,-2076.0049674431,-2089.5666919511,-2102.014587984,-1928.1763972231 -gdb_112877,CCC1CC(C)OC1=O,2.47536,1.28017,1.03182,4.1655,78.35,-0.2576,0.0162,0.2738,1272.1802,0.18257,-424.290578,-424.281172,-424.280227,-424.325358,34.588,-2027.3184266601,-2040.0800771931,-2051.9343497121,-1886.2613060591 -gdb_112878,CCC1CC(O)CC1=O,3.09183,1.04748,0.82716,2.1362,78.94,-0.2351,-0.0177,0.2174,1420.1942,0.181678,-424.265079,-424.255564,-424.25462,-424.299707,35.587,-2011.3175746691,-2024.0108267211,-2035.865726749,-1870.1650727001 -gdb_112879,CCC1CN(C)CC1=O,2.40039,1.29832,1.03515,2.195,81.92,-0.2065,-0.019,0.1875,1278.6742,0.193657,-404.365769,-404.356052,-404.355108,-404.400959,35.794,-2062.230517384,-2075.685565362,-2088.133461395,-1914.69311134 -gdb_112880,CCC1OC(C)CC1=O,2.02057,1.4788,1.01814,1.8442,78.79,-0.2434,-0.0242,0.2192,1268.1386,0.181094,-424.263706,-424.254153,-424.253209,-424.298603,35.274,-2010.4560048121,-2023.125411522,-2034.98031155,-1869.472302764 -gdb_112881,CCC1OC(C)OC1=N,2.28549,1.36844,0.91836,1.9578,77.26,-0.2661,0.0245,0.2906,1320.0676,0.170208,-440.319731,-440.310402,-440.309458,-440.354213,34.202,-1897.0080251931,-1908.928813666,-1920.190717689,-1762.141280877 -gdb_112882,CCC1OC(C)OC1=O,2.28764,1.3746,0.92495,2.9743,72.32,-0.2675,0.0064,0.2739,1297.3834,0.158039,-460.220938,-460.211765,-460.21082,-460.255355,33.222,-1847.2854670511,-1858.4155941841,-1869.0838746931,-1719.1154987831 -gdb_112883,CCN1CC(C)CC1=O,2.52789,1.19785,0.89228,3.6519,83.69,-0.231,0.0387,0.2697,1391.5412,0.194837,-404.411775,-404.40212,-404.401176,-404.446776,35.501,-2091.099696438,-2104.5936499741,-2117.041546007,-1943.443691193 -gdb_112884,CCN1CC(C)NC1=O,2.6061,1.23557,0.9382,3.8298,80.16,-0.228,0.0655,0.2935,1331.3984,0.183739,-420.470802,-420.461292,-420.460348,-420.505643,34.891,-1979.535498837,-1992.2312609251,-2004.086160953,-1838.1564661191 -gdb_112885,CCN1CC(C)OC1=O,2.65177,1.25441,0.96235,4.7731,76,-0.2416,0.0594,0.301,1296.385,0.171189,-440.350935,-440.341544,-440.340599,-440.38598,33.699,-1916.588816029,-1928.4706989441,-1939.731975458,-1782.0753592801 -gdb_112886,CCN1CC(O)CC1=O,2.25869,1.37519,1.02406,3.2125,76.44,-0.2348,0.0365,0.2713,1243.9782,0.171253,-440.334725,-440.325354,-440.32441,-440.369621,34.153,-1906.416895139,-1918.311328234,-1929.573232257,-1771.809939549 -gdb_112887,CN1CC(CO)C(=O)C1,2.57838,1.29439,1.06095,2.8098,74.65,-0.2186,-0.0328,0.1858,1206.2808,0.171032,-440.291215,-440.28217,-440.281226,-440.325272,33.753,-1879.1139785491,-1891.212979578,-1902.474883601,-1743.980542908 -gdb_112888,CNC1CC(C)OC1=O,2.32698,1.43235,1.13087,4.4259,75.4,-0.2332,0.0123,0.2455,1183.7954,0.171585,-440.325859,-440.316751,-440.315807,-440.359763,33.749,-1900.853400345,-1912.9128683071,-1924.17477233,-1765.623955827 -gdb_112889,COC1CC(C)CC1=O,3.07584,1.10081,0.85745,2.4541,79.74,-0.2219,-0.0213,0.2006,1398.5761,0.181225,-424.253483,-424.243912,-424.242968,-424.288183,35.236,-2004.0409803051,-2016.6990918531,-2028.553991881,-1862.9336589841 -gdb_112890,COC1CC(C)NC1=O,2.3129,1.4467,1.12944,2.8228,76.23,-0.2271,0.0233,0.2504,1180.6702,0.17129,-440.326857,-440.317599,-440.316655,-440.360982,34.179,-1901.4796543271,-1913.4449959391,-1924.706899962,-1766.388889298 -gdb_112891,COC1CC(C)OC1=N,2.2603,1.49936,1.15548,2.0647,77.03,-0.2512,0.0185,0.2697,1166.5803,0.170964,-440.30317,-440.294019,-440.293075,-440.337115,33.868,-1886.6158486441,-1898.648333719,-1909.910237742,-1751.412131995 -gdb_112892,COC1CC(C)OC1=O,2.3147,1.48495,1.15909,3.3579,71.96,-0.247,0.0028,0.2498,1148.2103,0.158745,-460.203851,-460.194799,-460.193854,-460.237843,32.959,-1836.5632207681,-1847.7692764901,-1858.437556999,-1708.1265611751 -gdb_112893,COC1CC(O)CC1=O,3.10163,1.10787,0.86043,2.4982,72.51,-0.2264,-0.0264,0.2001,1338.5199,0.157638,-460.175839,-460.166523,-460.165579,-460.210372,34.052,-1818.9854386601,-1830.0258320061,-1840.694740024,-1690.8882614361 -gdb_112894,COC1CN(C)CC1=O,2.29595,1.48127,1.13914,1.33,75.53,-0.2062,-0.0303,0.1759,1167.244,0.169831,-440.278971,-440.26956,-440.268616,-440.313531,34.179,-1871.4307583531,-1883.300091088,-1894.561995111,-1736.6129597391 -gdb_112895,COC1OC(C)CC1=O,1.9406,1.72636,1.10382,2.5142,71.78,-0.246,-0.0307,0.2153,1162.38,0.157549,-460.182558,-460.173262,-460.172318,-460.21745,33.483,-1823.201671631,-1834.2546151571,-1844.923523175,-1695.329770138 -gdb_112896,OCC1CC(O)CC1=O,3.273,1.06046,0.84342,3.5954,71.6,-0.249,-0.0323,0.2167,1340.235,0.158996,-460.190805,-460.181915,-460.180971,-460.224607,33.56,-1828.3767383541,-1839.684450534,-1850.353358552,-1699.8208520511 -gdb_112897,CC1CC(C)C(CO)C1,1.93447,1.28339,0.86486,1.2232,88.66,-0.2611,0.0777,0.3388,1457.8504,0.229292,-389.509941,-389.499693,-389.498749,-389.545297,38.97,-2300.9612963621,-2316.7494228021,-2330.97630685,-2133.7797210731 -gdb_112898,CC1CC(C)C(CO)O1,1.79981,1.55442,0.9628,2.9256,81.52,-0.242,0.0762,0.3183,1325.3788,0.205841,-425.442374,-425.432628,-425.431684,-425.476918,37.02,-2122.2291629101,-2136.5545658711,-2149.5954579091,-1967.6529884131 -gdb_112899,CC1CC(CO)C(C)O1,2.39487,1.16119,0.87724,1.8974,82.12,-0.2381,0.0746,0.3128,1409.5734,0.205126,-425.438758,-425.428692,-425.427748,-425.473894,37.537,-2119.9600903661,-2134.0846904471,-2147.1255824851,-1965.755401197 -gdb_112900,CC1CC(O)C(CO)C1,2.99776,1.05125,0.85116,3.3008,81.4,-0.2438,0.058,0.3017,1425.0144,0.206462,-425.441352,-425.431621,-425.430677,-425.476274,37.217,-2121.5878487121,-2135.922664308,-2148.9635563461,-1967.248872617 -gdb_112901,CC1CC(O)C(CO)O1,2.37126,1.29239,1.05504,3.8536,74.52,-0.2432,0.0601,0.3033,1241.2176,0.182103,-461.366209,-461.356644,-461.355699,-461.400753,35.883,-1938.1017070761,-1950.7629561691,-1962.6172286881,-1796.6404706791 -gdb_112902,CC1CC(O)CC1CO,1.97385,1.55329,1.12985,3.1931,80.38,-0.2442,0.0645,0.3086,1209.8455,0.20697,-425.436388,-425.426941,-425.425996,-425.470205,36.843,-2118.4728940361,-2132.985922188,-2146.026186717,-1963.440520496 -gdb_112903,CC1OC(C)C(CO)O1,1.89574,1.57758,1.00087,1.9077,74.8,-0.2502,0.0801,0.3303,1260.6273,0.181622,-461.373331,-461.363747,-461.362803,-461.407938,35.569,-1942.5708261741,-1955.220152596,-1967.075052624,-1801.149122844 -gdb_112904,CCC1CC(C)CC1C,2.16476,1.14118,0.83268,0.1686,95.75,-0.2927,0.0774,0.3701,1552.251,0.25262,-353.588461,-353.577917,-353.576973,-353.624409,40.256,-2486.566535891,-2503.9466526641,-2519.359528722,-2306.6415078301 -gdb_112905,CCC1CC(C)CC1O,2.9574,1.05096,0.94777,1.2964,88.39,-0.2594,0.066,0.3254,1421.9559,0.229268,-389.516543,-389.506307,-389.505363,-389.551991,38.887,-2305.1041107801,-2320.8997673281,-2335.126651376,-2137.9802663191 -gdb_112906,CCC1CC(C)OC1C,2.38813,1.14184,0.87264,1.4522,89.07,-0.2368,0.0814,0.3182,1473.1265,0.228608,-389.517915,-389.50765,-389.506706,-389.553192,38.78,-2305.9650531281,-2321.7425119151,-2335.969395963,-2138.7339046281 -gdb_112907,CCC1CC(O)CC1C,1.96384,1.25297,0.84889,1.4457,88.5,-0.2561,0.0744,0.3305,1474.3593,0.229277,-389.512059,-389.501867,-389.500923,-389.54728,39.003,-2302.2903604241,-2318.1136273681,-2332.340511416,-2135.0240714201 -gdb_112908,CCC1CC(O)CC1O,2.52266,1.17495,1.02576,2.432,81.09,-0.2468,0.0616,0.3084,1315.0881,0.206618,-425.445494,-425.436053,-425.435108,-425.479679,36.756,-2124.1869909901,-2138.7037841961,-2151.7440487251,-1969.385540762 -gdb_112909,CCC1OC(C)CC1C,1.81504,1.4757,0.93172,1.4699,89.17,-0.2372,0.0826,0.3199,1406.0828,0.228507,-389.518887,-389.508586,-389.507641,-389.554287,38.849,-2306.5749918761,-2322.329860339,-2336.556116878,-2139.421026983 -gdb_112910,CCC1OC(C)CC1O,2.38269,1.25724,1.03118,2.5475,82.11,-0.2372,0.0658,0.303,1314.8996,0.204961,-425.444002,-425.434007,-425.433063,-425.478924,37.505,-2123.2507475621,-2137.419900782,-2150.46079282,-1968.911771467 -gdb_112911,CCC1OC(C)OC1C,1.92343,1.49702,0.97245,0.9904,82.35,-0.2487,0.0906,0.3393,1337.2202,0.204495,-425.450784,-425.440741,-425.439797,-425.485884,37.264,-2127.5065136001,-2141.645546388,-2154.686438426,-1973.279234107 -gdb_112912,COC1CC(C)CC1C,1.99707,1.35213,0.95006,1.0299,89.31,-0.2447,0.0773,0.3219,1398.4217,0.228663,-389.507907,-389.497594,-389.49665,-389.543477,38.645,-2299.684943056,-2315.432281411,-2329.659165459,-2132.637654693 -gdb_112913,COC1CC(C)CC1O,2.90505,1.09532,0.87186,1.4554,82.12,-0.2432,0.0717,0.315,1419.096,0.205733,-425.434214,-425.424399,-425.423455,-425.4694,37.03,-2117.1086894701,-2131.3907943101,-2144.431686348,-1962.935375751 -gdb_112914,COC1CC(C)OC1C,2.2449,1.30018,0.93251,2.1162,82.92,-0.2411,0.0819,0.3229,1369.8412,0.204564,-425.434537,-425.424482,-425.423538,-425.469828,37.102,-2117.311374877,-2131.4428775571,-2144.483769595,-1963.2039496031 -gdb_112915,COC1CC(O)CC1C,1.99763,1.37824,0.96523,2.2954,82.15,-0.2429,0.074,0.3169,1336.8821,0.205078,-425.431048,-425.420978,-425.420034,-425.466467,37.469,-2115.121995976,-2129.2440860211,-2142.284978059,-1961.094891854 -gdb_112916,COC1CC(O)CC1O,2.5808,1.24639,1.08821,3.1247,74.73,-0.2408,0.0607,0.3015,1229.1357,0.182444,-461.356721,-461.347433,-461.346489,-461.391023,35.277,-1932.1479016841,-1944.9829707701,-1956.8378707981,-1790.5348081091 -gdb_112917,COC1OC(C)CC1C,1.89665,1.60141,1.04585,0.5591,82.14,-0.2523,0.0863,0.3386,1279.0316,0.204965,-425.446457,-425.436421,-425.435477,-425.481536,37.035,-2124.7912821571,-2138.934707508,-2151.975599546,-1970.550824975 -gdb_112918,COC1OC(C)CC1O,1.9785,1.57406,1.04997,1.3991,74.76,-0.2553,0.0855,0.3408,1230.8206,0.181897,-461.372214,-461.36264,-461.361695,-461.406802,35.485,-1941.8698986211,-1954.525500133,-1966.379772652,-1800.43627262 -gdb_112919,OCC1CC(O)CC1O,2.522,1.20406,1.0491,1.45,73.93,-0.2484,0.0614,0.3097,1242.15,0.183296,-461.367067,-461.357868,-461.356924,-461.401104,35.426,-1938.6401097981,-1951.5310271851,-1963.385927213,-1796.860726338 -gdb_112920,CC1CC(CO)N=CO1,3.64625,1.02576,0.83992,3.2985,76.89,-0.2475,0.0157,0.2631,1380.5865,0.172082,-440.306623,-440.297835,-440.296891,-440.340168,33.214,-1888.7826372211,-1901.0429080631,-1912.3048120861,-1753.3279169721 -gdb_112921,CC1CC=CC(CO)C1,3.14275,0.9918,0.79589,1.3662,88.08,-0.233,0.0319,0.2649,1496.9571,0.206508,-388.310842,-388.301333,-388.300389,-388.344946,36.431,-2176.367501885,-2190.8422519881,-2203.883144026,-2021.7712471001 -gdb_112922,CC1CC=CC(CO)O1,2.49111,1.30861,1.02892,2.2662,80.64,-0.2465,0.0194,0.266,1255.5333,0.182676,-424.236828,-424.227771,-424.226827,-424.270577,34.6,-1993.5898179101,-2006.5704690841,-2018.4253691121,-1851.8857355301 -gdb_112923,CCC1CC(C)CC=C1,3.06381,0.98266,0.78857,0.2127,95.48,-0.2343,0.0299,0.2643,1570.8513,0.229831,-352.388711,-352.378925,-352.377981,-352.423191,37.767,-2361.564233055,-2377.6428961621,-2391.86978021,-2194.088983554 -gdb_112924,CCC1CC(C)OC=N1,3.54057,1.01064,0.82924,2.1581,84.36,-0.2441,0.0267,0.2708,1459.1892,0.19478,-404.381537,-404.372207,-404.371263,-404.415669,35.121,-2072.125079296,-2085.8229732571,-2098.27086929,-1923.9237687301 -gdb_112925,CCC1CC(O)CC=C1,3.11804,0.98847,0.79289,1.1914,88.18,-0.2396,0.0249,0.2645,1509.0879,0.206414,-388.313202,-388.303681,-388.302737,-388.347474,36.539,-2177.848423125,-2192.3156431201,-2205.356535158,-2023.357589852 -gdb_112926,CCC1OC(C)CC=C1,2.41639,1.28093,0.89046,0.9549,88.6,-0.2409,0.0243,0.2652,1393.6506,0.205544,-388.31424,-388.304696,-388.303752,-388.348482,36.384,-2178.499777467,-2192.952564755,-2205.993456793,-2023.990118924 -gdb_112927,COC1CC(C)CC=C1,3.07099,1.03972,0.82134,1.0467,88.84,-0.2384,0.0235,0.262,1481.6255,0.205893,-388.303283,-388.293718,-388.292774,-388.337675,36.15,-2171.6241613541,-2186.0637709531,-2199.104662991,-2017.2086291611 -gdb_112928,COC1CC(O)CC=C1,3.12713,1.04596,0.82612,2.2544,81.61,-0.2437,0.0179,0.2616,1421.1774,0.182472,-424.227088,-424.217799,-424.216855,-424.261263,34.905,-1987.47788025,-2000.3129493361,-2012.167849364,-1846.0411167041 -gdb_112929,COC1OC(C)CC=C1,2.55015,1.31508,0.91574,1.4951,81.57,-0.249,0.0162,0.2652,1323.4687,0.181821,-424.232662,-424.223392,-424.222448,-424.266736,34.602,-1990.9756154161,-2003.822607173,-2015.677507201,-1849.475473461 -gdb_112930,OCC1CC(O)CC=C1,3.19745,0.99788,0.80023,0.5852,80.82,-0.2384,0.0268,0.2652,1435.3451,0.183057,-424.235443,-424.226192,-424.225248,-424.269345,35.221,-1992.720717945,-2005.5796323731,-2017.4345324011,-1851.112644442 -gdb_112931,CC#CC1CC(CO)C1,4.73546,0.60341,0.58878,1.4063,89.65,-0.2365,0.0553,0.2918,1964.9496,0.180881,-387.054098,-387.043596,-387.042652,-387.091982,36.793,-2015.6009511031,-2027.6754792811,-2039.530379309,-1876.74764211 -gdb_112932,CC#CC1CC(CO)O1,2.80181,0.85257,0.74485,2.8304,81.01,-0.2461,0.0225,0.2686,1597.5663,0.157606,-422.979344,-422.969395,-422.968451,-423.01647,34.631,-1832.3589104681,-1843.0027181261,-1853.6716261441,-1706.1448877531 -gdb_112933,CCC1CC(C1)C#CC,6.17888,0.59366,0.57104,0.1583,97.11,-0.2358,0.0578,0.2937,2052.4379,0.204339,-351.132263,-351.121539,-351.120594,-351.170058,38.056,-2200.9834249371,-2214.6963791141,-2227.736643643,-2048.959329543 -gdb_112934,CCC1CC(O1)C#CC,5.26393,0.6479,0.61521,1.6315,89.63,-0.2411,0.0332,0.2743,1910.5559,0.180291,-387.057235,-387.046692,-387.045748,-387.095532,36.425,-2017.569446836,-2029.6182471451,-2041.473147173,-1878.9752990601 -gdb_112935,COC1CC(C1)C#CC,4.05886,0.68272,0.65273,1.1306,89.21,-0.2357,0.057,0.2928,1824.0971,0.180417,-387.048628,-387.038163,-387.037219,-387.08661,36.382,-2012.1684768731,-2024.266222884,-2036.121122912,-1873.376663762 -gdb_112936,CC(=O)C1CC(CO)C1,4.0537,0.77821,0.72867,2.642,79.66,-0.242,-0.0136,0.2284,1611.1819,0.180661,-424.234277,-424.224145,-424.223201,-424.270792,36.173,-1991.9890424511,-2004.2951214501,-2016.150021478,-1852.020649965 -gdb_112937,CC(=O)C1CC(CO)O1,2.8084,1.03448,0.92024,1.5144,71.66,-0.2419,-0.0243,0.2177,1339.951,0.156796,-460.159422,-460.149663,-460.148719,-460.196106,34.35,-1808.6836234071,-1819.4460302661,-1830.114938284,-1681.9362180421 -gdb_112938,CC(=O)N1CC(C1)CO,4.12561,0.82234,0.72918,4.7101,77.87,-0.2319,0.0359,0.2677,1563.9728,0.169325,-440.297802,-440.287516,-440.286572,-440.334861,35.203,-1883.247380332,-1894.567642692,-1905.829546715,-1749.997726709 -gdb_112939,CCC1CC(C1)C(C)=O,4.00937,0.81369,0.75598,2.4968,86.83,-0.2388,-0.0079,0.2309,1629.6197,0.203987,-388.312525,-388.302196,-388.301252,-388.348731,37.438,-2177.4235995321,-2191.3837922551,-2204.424684293,-2024.1463686651 -gdb_112940,CCC1CC(C1)C(N)=O,4.16723,0.81196,0.76808,3.2686,83.34,-0.2403,0.0331,0.2734,1584.3075,0.193637,-404.384054,-404.3737,-404.372756,-404.421088,37.15,-2073.7045194491,-2086.7598441941,-2099.207740227,-1927.3242400011 -gdb_112941,CCC1CC([NH2+]1)C([O-])=O,4.41882,0.82108,0.75612,5.5844,75.66,-0.2449,0.0187,0.2636,1538.7604,0.171448,-440.310292,-440.301134,-440.30019,-440.345043,33.548,-1891.0849677421,-1903.1130602541,-1914.374964277,-1756.387023347 -gdb_112942,CCC1CC(O1)C(C)=O,3.86099,0.87677,0.75899,1.8584,79.49,-0.2326,-0.0157,0.2169,1552.1077,0.17968,-424.23835,-424.228107,-424.227163,-424.275483,36.005,-1994.5448866081,-2006.7813121081,-2018.6362121361,-1854.9642946841 -gdb_112943,CCC1CC(O1)C(N)=O,4.19861,0.87399,0.77554,3,75.73,-0.2332,0.0316,0.2648,1502.9952,0.170319,-440.313931,-440.304229,-440.303285,-440.349492,35.137,-1893.3684729931,-1905.0552006091,-1916.3171046321,-1759.178810888 -gdb_112944,CCC1CN(C1)C(=O)C,4.02553,0.81588,0.72426,4.0769,85.01,-0.231,0.0368,0.2677,1639.6883,0.192779,-404.377794,-404.367277,-404.366333,-404.415185,36.498,-2069.776313109,-2082.7293538871,-2095.17724992,-1923.620054374 -gdb_112945,CCC1CN(C1)C(=O)N,4.42484,0.81598,0.7219,3.8035,80.79,-0.2316,0.0571,0.2887,1603.2646,0.182964,-420.439923,-420.430115,-420.429171,-420.475303,35.699,-1960.1586484261,-1972.6674128321,-1984.52231286,-1819.1178430591 -gdb_112946,CC[NH+]1CC(C1)C([O-])=O,3.17488,1.08053,0.95404,11.8299,76.25,-0.1751,0.0008,0.1759,1300.661,0.17188,-440.254682,-440.245537,-440.244593,-440.289984,33.315,-1856.1891922521,-1868.2254423811,-1879.487346404,-1721.8370053161 -gdb_112947,C[NH2+]C1CC(C1)C([O-])=O,3.88084,0.89244,0.84617,16.9223,79.14,-0.1481,-0.0233,0.1248,1424.8809,0.171614,-440.225672,-440.216341,-440.215397,-440.260789,33.827,-1837.985156162,-1849.9046896171,-1861.16659364,-1703.5168800611 -gdb_112948,COC1CC(C1)C(C)=O,4.21747,0.84073,0.7874,1.728,80.13,-0.2432,-0.0117,0.2316,1536.0475,0.180106,-424.228984,-424.2189,-424.217956,-424.265118,35.811,-1988.6676373141,-2001.0038367451,-2012.858736773,-1848.460163899 -gdb_112949,COC1CC(C1)C(N)=O,4.4084,0.83326,0.8021,3.0327,76.75,-0.2417,0.0307,0.2725,1493.2295,0.169833,-440.300945,-440.290866,-440.289922,-440.337476,35.511,-1885.2196411191,-1896.669797842,-1907.931701865,-1751.638662744 -gdb_112950,CC(=O)N1CC(C1)OC,4.21968,0.84329,0.75023,3.6385,78.48,-0.2342,0.0328,0.267,1550.8709,0.168857,-440.291867,-440.281686,-440.280742,-440.328487,34.876,-1879.5231144171,-1890.909265222,-1902.171169245,-1745.997984343 -gdb_112951,COC1CN(C1)C(=O)N,4.76277,0.837,0.73984,3.0273,74.31,-0.2338,0.0541,0.2878,1523.3478,0.158989,-456.354068,-456.344514,-456.34357,-456.389273,34.075,-1769.950630382,-1780.8410490771,-1791.5099570951,-1641.9149490401 -gdb_112952,NC(=O)C1CC(CO)C1,3.25201,0.96763,0.87041,4.5592,75.46,-0.2459,0.0249,0.2708,1383.365,0.17056,-440.305221,-440.295205,-440.294261,-440.341813,35.804,-1887.9028696031,-1899.3925593931,-1910.654463416,-1754.360169277 -gdb_112953,NC(=O)C1CC(CO)O1,3.19299,1.0289,0.90171,1.3404,67.95,-0.2423,0.0223,0.2645,1305.5843,0.147141,-476.234436,-476.22511,-476.224165,-476.2697,33.705,-1707.1514121891,-1717.2963501921,-1727.371634696,-1585.8903180111 -gdb_112954,C1C(CN1C(=O)N)CO,4.4595,0.82555,0.73113,4.7603,73.6,-0.2328,0.0553,0.288,1523.0159,0.159488,-456.360064,-456.350474,-456.34953,-456.395288,34.415,-1773.713174346,-1784.581002717,-1795.249910735,-1645.689415675 -gdb_112955,[NH3+]CC1CC(C1)C([O-])=O,3.62814,0.93451,0.85551,18.7103,79.92,-0.1367,-0.0458,0.0909,1392.1293,0.17197,-440.209902,-440.200592,-440.199648,-440.245407,33.735,-1828.0893392321,-1840.0220503761,-1851.2839543991,-1693.8645366231 -gdb_112956,NCC1CC([NH2+]1)C([O-])=O,4.31228,0.84405,0.78061,6.5706,72.23,-0.2418,0.0208,0.2626,1472.9297,0.161041,-456.35385,-456.344919,-456.343975,-456.388268,32.743,-1769.8138334201,-1781.0951902221,-1791.76409824,-1641.284302495 -gdb_112957,[NH3+]CC1CC(O1)C([O-])=O,3.7481,0.79631,0.72778,6.4666,69.19,-0.2603,0.0138,0.2741,1547.8865,0.146486,-476.207233,-476.197675,-476.196731,-476.243596,33.959,-1690.0812848621,-1700.0806407771,-1710.1565527901,-1569.5098230751 -gdb_112958,OCC1CC([NH2+]1)C([O-])=O,3.90385,0.91614,0.85868,5.1775,67.92,-0.2459,0.0156,0.2615,1358.8147,0.148075,-476.232022,-476.223138,-476.222193,-476.266618,32.171,-1705.6366054631,-1716.0589024441,-1726.134186948,-1583.956335273 -gdb_112959,CC(C)C1CC(CO)C1,3.76347,0.73922,0.66067,1.2764,89.89,-0.2608,0.0775,0.3383,1796.7212,0.227602,-389.486904,-389.476167,-389.475223,-389.522951,39.904,-2286.505371529,-2301.9866460681,-2316.213530116,-2119.757404959 -gdb_112960,CC(C)C1CC(CO)O1,2.76115,0.97017,0.92041,2.547,81.79,-0.2457,0.0673,0.313,1441.5808,0.20455,-425.415704,-425.405491,-425.404547,-425.451362,37.783,-2105.4934978801,-2119.5258541381,-2132.566746176,-1951.6163684091 -gdb_112961,CC(O)C1CC(CO)C1,3.8654,0.73794,0.66309,1.82,82.69,-0.2549,0.0738,0.3287,1741.7982,0.204026,-425.412104,-425.401558,-425.400613,-425.448139,38.764,-2103.2344654801,-2117.0578612411,-2130.09812577,-1949.5939069021 -gdb_112962,CC(O)C1CC(CO)O1,2.87187,1.00992,0.9428,2.1137,74.84,-0.2562,0.0555,0.3117,1368.187,0.181326,-461.345457,-461.335652,-461.334707,-461.380605,36.306,-1925.0796403081,-1937.590287241,-1949.44455976,-1783.997419347 -gdb_112963,CCC1CC(C1)C(C)C,3.58295,0.76411,0.68373,0.0513,96.74,-0.2759,0.0858,0.3617,1820.8206,0.250999,-353.565029,-353.55406,-353.553116,-353.601199,41.185,-2471.862745003,-2488.9761704511,-2504.389046509,-2292.0770239401 -gdb_112964,CCC1CC(C1)C(C)O,3.80785,0.79181,0.75857,1.3759,89.27,-0.2597,0.0653,0.3251,1675.1672,0.227631,-389.490632,-389.479969,-389.479025,-389.526468,39.909,-2288.8447250811,-2304.3724352861,-2318.599319334,-2121.9643541121 -gdb_112965,CCC1CC(O1)C(C)C,3.27894,0.86323,0.81323,1.4416,89.32,-0.2391,0.0798,0.3189,1613.1662,0.22743,-389.494078,-389.483389,-389.482445,-389.530252,39.436,-2291.0071210951,-2306.5185160661,-2320.745400114,-2124.3388481681 -gdb_112966,CCC1CC(O1)C(C)O,3.44585,0.87639,0.82516,1.5641,82.28,-0.2486,0.0729,0.3215,1548.3714,0.204346,-425.424102,-425.413881,-425.412937,-425.459709,37.818,-2110.7633184621,-2124.7906546481,-2137.831546686,-1956.854186032 -gdb_112967,COC1CC(C1)C(C)C,3.71101,0.79283,0.7118,0.99,90.36,-0.2427,0.0854,0.3281,1723.392,0.226983,-389.48084,-389.470118,-389.469174,-389.516835,39.597,-2282.7001569531,-2298.190844127,-2312.417728175,-2115.9195599151 -gdb_112968,COC1CC(C1)C(C)O,3.97741,0.8298,0.79753,2.0942,83.07,-0.2364,0.0666,0.3031,1569.384,0.203707,-425.407656,-425.397223,-425.396279,-425.443261,38.297,-2100.443305448,-2114.337609726,-2127.378501764,-1946.5329180001 -gdb_112969,CCC1CC(C1)C1CC1,4.70473,0.72461,0.6781,0.1217,94.06,-0.2629,0.0859,0.3488,1792.2325,0.22908,-352.340203,-352.330347,-352.329403,-352.375548,37.398,-2331.125026483,-2347.1597639601,-2361.386648008,-2164.192572267 -gdb_112970,CCC1CC(C1)C1CO1,5.14155,0.76098,0.73292,1.6552,86.13,-0.2625,0.0855,0.3479,1649.1498,0.205493,-388.263416,-388.253928,-388.252984,-388.298288,35.439,-2146.6072600511,-2161.0951878431,-2174.136079881,-1992.4929321781 -gdb_112971,CCC1CC(C1)N1CC1,4.63581,0.7593,0.7145,0.9759,91.08,-0.2286,0.0815,0.31,1704.4052,0.217298,-368.375968,-368.366335,-368.365391,-368.411006,36.377,-2204.9637145241,-2220.2492062551,-2233.883094298,-2044.2159890121 -gdb_112972,CCC1CC(O1)C1CC1,4.76318,0.77567,0.71089,1.501,87.29,-0.2386,0.0884,0.327,1689.8907,0.20537,-388.270273,-388.260659,-388.259714,-388.305663,35.722,-2150.910089264,-2165.318950922,-2178.359215451,-1997.120811053 -gdb_112973,CCC1CC(O1)C1CN1,3.86948,0.91222,0.8295,2.1061,82.35,-0.2394,0.0733,0.3128,1487.9532,0.194522,-404.311896,-404.30253,-404.301585,-404.346968,34.501,-2028.4247250271,-2042.1000286641,-2054.547297188,-1880.8132729211 -gdb_112974,CCC1CC(O1)C1CO1,3.72955,0.94924,0.86771,1.5132,78.94,-0.2447,0.0775,0.3221,1430.1752,0.18174,-424.192776,-424.183589,-424.182645,-424.227496,33.713,-1965.9467914421,-1978.845866446,-1990.700766474,-1824.852020301 -gdb_112975,COC1CC(C1)C1CC1,5.03091,0.74477,0.70056,1.0416,87.3,-0.2429,0.0808,0.3237,1698.0037,0.20528,-388.256477,-388.2469,-388.245956,-388.291561,35.728,-2142.2529751001,-2156.6850545911,-2169.725946629,-1988.2716791351 -gdb_112976,COC1CC(C1)C1CO1,4.11592,0.86442,0.85406,1.4455,79.27,-0.2435,0.0838,0.3273,1461.1377,0.181614,-424.179753,-424.170545,-424.1696,-424.214415,33.807,-1957.7747417351,-1970.66063905,-1982.514911569,-1816.643575072 -gdb_112977,COC1CC(C1)N1CC1,5.01537,0.7896,0.7417,1.2056,84.47,-0.2293,0.0798,0.3091,1605.9446,0.193447,-404.29284,-404.283479,-404.282535,-404.327628,34.701,-2016.4669135231,-2030.145354705,-2042.593250738,-1868.6772488611 -gdb_112978,COC1CN(C1)C1CC1,4.85388,0.78932,0.74946,1.5658,85.21,-0.21,0.0851,0.2951,1612.4919,0.193231,-404.292422,-404.282971,-404.282027,-404.327339,34.825,-2016.204614761,-2029.826580133,-2042.274476166,-1868.49589876 -gdb_112979,OCC1CC(C1)C1CC1,4.52464,0.73319,0.69283,1.2649,86.84,-0.2609,0.0775,0.3385,1705.264,0.205635,-388.261154,-388.251515,-388.25057,-388.296335,36.142,-2145.187834693,-2159.5810086261,-2172.621273155,-1991.2674071011 -gdb_112980,OCC1CC(C1)C1CO1,5.24687,0.76714,0.73831,2.8607,78.95,-0.2631,0.0745,0.3375,1571.6716,0.182081,-424.184162,-424.174903,-424.173959,-424.218824,34.149,-1960.5414289161,-1973.395323272,-1985.2502233,-1819.410262253 -gdb_112981,OCC1CC(C1)N1CC1,4.68382,0.76678,0.72058,2.1441,83.94,-0.229,0.0766,0.3056,1626.4821,0.193875,-404.296769,-404.287355,-404.28641,-404.331658,35.094,-2018.9323963841,-2032.5775795891,-2045.024848113,-1871.206110131 -gdb_112982,OCC1CC(O1)C1CC1,4.66064,0.79727,0.72746,2.7651,79.82,-0.2452,0.0728,0.318,1594.0712,0.182579,-424.192612,-424.1835,-424.182556,-424.227436,33.933,-1965.8438799661,-1978.790018145,-1990.644918173,-1824.8143697611 -gdb_112983,OCC1CC(O1)C1CN1,3.95657,0.92579,0.83968,1.9623,75.01,-0.2457,0.06,0.3058,1411.3369,0.171645,-440.233585,-440.224705,-440.223761,-440.268021,32.786,-1842.9506348791,-1855.153174893,-1866.4150789161,-1708.055025149 -gdb_112984,OCC1CC(O1)C1CO1,3.92632,0.9477,0.86658,2.6803,71.6,-0.2507,0.061,0.3117,1367.1845,0.158758,-460.1143,-460.105516,-460.104572,-460.14889,32.03,-1780.3691623091,-1791.7433904431,-1802.4122984611,-1652.307753098 -gdb_112985,CCC1CN(C=N)C1=O,3.56912,1.01408,0.84075,5.0072,81.3,-0.2463,-0.02,0.2263,1400.6339,0.159059,-419.234957,-419.225552,-419.224608,-419.269818,33.309,-1831.883258646,-1842.867803691,-1853.536711709,-1703.88773788 -gdb_112986,CCC1CN(C=O)C1=N,3.51532,1.02527,0.84528,4.4173,79.88,-0.2543,-0.0259,0.2285,1381.8799,0.159215,-419.236238,-419.226974,-419.226029,-419.270821,33.11,-1832.6870976751,-1843.760121489,-1854.428401998,-1704.517129407 -gdb_112987,CCC1CN(C=O)C1=O,3.58728,1.00923,0.83789,5.6193,75.91,-0.2541,-0.0373,0.2168,1379.3211,0.146644,-439.133528,-439.124291,-439.123347,-439.168253,32.38,-1780.5065867801,-1790.7080005931,-1800.7839126061,-1659.163288923 -gdb_112988,CCC1OC(C=O)C1=O,2.08747,1.40035,1.03779,1.5626,71.25,-0.2581,-0.0558,0.2023,1208.9959,0.13257,-458.967729,-458.95847,-458.957526,-459.002807,32.166,-1688.7371605841,-1698.036216455,-1707.519132463,-1574.352937537 -gdb_112989,CCN1CC(C=O)C1=O,2.45689,1.16716,0.95773,3.2038,75.71,-0.2489,-0.0332,0.2157,1296.3911,0.146273,-439.119788,-439.110371,-439.109426,-439.155322,32.525,-1771.8846131201,-1781.973075313,-1792.048359817,-1651.048970044 -gdb_112990,C[NH2+]C1C[C-](C=O)C1=O,3.3266,1.0281,0.85426,12.507,82.55,-0.1748,-0.0149,0.1599,1356.1527,0.147881,-439.037302,-439.02829,-439.027346,-439.071617,32.352,-1720.1239057461,-1730.4665090841,-1740.5424210971,-1598.5233291991 -gdb_112991,CNC1CN(C=O)C1=N,3.56517,1.05883,0.86944,4.7779,76.83,-0.234,-0.0275,0.2064,1330.6113,0.147997,-435.26911,-435.25999,-435.259046,-435.303523,32.344,-1704.710402179,-1714.9846070361,-1725.060519049,-1582.811131348 -gdb_112992,COC1CN(C=N)C1=O,3.78471,1.03857,0.85846,4.1697,74.7,-0.2383,-0.0281,0.2102,1333.7447,0.135026,-455.144673,-455.135455,-455.13451,-455.179484,31.748,-1638.8960032411,-1648.220159472,-1657.702447971,-1523.9840451251 -gdb_112993,COC1CN(C=O)C1=N,3.69987,1.05631,0.869,3.5991,73.29,-0.2494,-0.0332,0.2162,1309.6828,0.135177,-455.14692,-455.137852,-455.136908,-455.181416,31.55,-1640.3060159641,-1649.724298545,-1659.207214553,-1525.1963925131 -gdb_112994,COC1CN(C=O)C1=O,3.81549,1.03157,0.85409,4.8937,69.37,-0.2476,-0.0455,0.202,1314.0202,0.122575,-475.042803,-475.033743,-475.032799,-475.077494,30.839,-1587.242599906,-1595.777349815,-1604.667269818,-1478.992904843 -gdb_112995,OCC1CN(C=N)C1=O,3.56876,1.05404,0.86612,5.2879,73.85,-0.2574,-0.0299,0.2274,1310.5954,0.13615,-455.157162,-455.148254,-455.14731,-455.1915,31.523,-1646.7329631421,-1656.2516471631,-1665.7345631711,-1531.5241932691 -gdb_112996,OCC1CN(C=O)C1=N,3.47955,1.07688,0.87691,4.2131,72.61,-0.2636,-0.0362,0.2273,1285.0641,0.136374,-455.15969,-455.150967,-455.150023,-455.193695,31.216,-1648.3193058941,-1657.95407908,-1667.436995088,-1532.901575524 -gdb_112997,OCC1CN(C=O)C1=O,3.59577,1.04452,0.86043,5.0543,68.59,-0.2639,-0.0472,0.2167,1292.832,0.123648,-475.055075,-475.046301,-475.045357,-475.089327,30.662,-1594.943390354,-1603.6576078371,-1612.5475278401,-1486.4182188401 -gdb_112998,CC1C(CO)CC1C=O,2.45066,1.04727,0.92891,2.8326,79.18,-0.244,-0.022,0.222,1364.7184,0.180657,-424.217431,-424.207412,-424.206468,-424.253068,36.131,-1981.418025837,-1993.795013353,-2005.649913381,-1840.898680449 -gdb_112999,CC1C(CO)CN1C=O,2.77552,1.01394,0.79824,5.0218,77.84,-0.2377,0.0261,0.2639,1437.2314,0.169836,-440.290849,-440.280915,-440.279971,-440.326693,34.972,-1878.8843102551,-1890.425455783,-1901.687359806,-1744.872233197 -gdb_113000,CC1C(CO)OC1C=O,2.05364,1.42926,1.15985,4.1859,71.46,-0.2495,-0.0384,0.2111,1165.0142,0.15737,-460.144482,-460.135026,-460.134082,-460.179278,33.932,-1799.3086389471,-1810.261181033,-1820.930089051,-1671.3764965901 -gdb_113001,CCC1CC(C=O)C1C,2.45025,1.02721,0.91538,3.0126,86.3,-0.243,-0.0208,0.2223,1435.132,0.204057,-388.297109,-388.286851,-388.285907,-388.332979,37.427,-2167.749920788,-2181.7546666501,-2194.795558688,-2014.2618468971 -gdb_113002,CCC1CC(C=O)C1O,2.22326,1.21348,1.17451,2.991,78.58,-0.2504,-0.0377,0.2127,1239.833,0.18147,-424.229818,-424.220267,-424.219322,-424.264453,35.274,-1989.1909798201,-2001.8616415481,-2013.715914067,-1848.0428704141 -gdb_113003,CCC1CN(C=O)C1C,2.77714,0.99661,0.78829,4.4259,85.02,-0.237,0.0276,0.2647,1509.0641,0.193223,-404.371161,-404.360994,-404.360049,-404.407155,36.278,-2065.614045912,-2078.7867148401,-2091.233983364,-1918.581157104 -gdb_113004,CCC1NC(C=O)C1O,3.39503,0.94399,0.83626,4.1283,76.43,-0.2308,-0.0218,0.209,1432.3346,0.169071,-440.266751,-440.256818,-440.255874,-440.302308,35.556,-1863.762598373,-1875.3043714101,-1886.566275433,-1729.570426232 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-gdb_113053,C1C(CN1CC#N)CO,5.91356,0.68419,0.64731,3.5318,77.23,-0.2396,0.021,0.2606,1682.3873,0.158927,-419.182441,-419.173039,-419.172095,-419.217669,33.442,-1798.928996002,-1809.915423574,-1820.584331592,-1671.1637710391 -gdb_113054,CCC1CC(CC)C1=O,3.29312,0.93626,0.78962,2.4756,86.95,-0.2319,-0.0159,0.2159,1562.9563,0.204226,-388.31629,-388.305986,-388.305042,-388.352087,37.577,-2179.786170917,-2193.7620513651,-2206.802943403,-2026.2522888691 -gdb_113055,CCC1CC(CO)C1=O,3.24505,0.9791,0.81709,3.2995,79.51,-0.2441,-0.0284,0.2157,1463.268,0.18144,-424.23945,-424.229679,-424.228735,-424.274612,35.712,-1995.235146508,-2007.7677562561,-2019.622656284,-1854.4177343451 -gdb_113056,CCC1CC(OC)C1=O,3.50861,0.95388,0.80668,2.0385,80.42,-0.2232,-0.0243,0.1989,1493.4324,0.180236,-424.227338,-424.217234,-424.21629,-424.262971,36.011,-1987.6347575,-1999.9584067511,-2011.8133067791,-1847.1129020761 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-gdb_113061,CCC1OC(CO)C1=O,2.10279,1.21283,0.87352,1.968,72.94,-0.2538,-0.0372,0.2166,1372.3775,0.156911,-460.159563,-460.149818,-460.148874,-460.195201,34.465,-1808.7721021761,-1819.5432941611,-1830.212202179,-1681.3683223971 -gdb_113062,CCN1CC(CO)C1=O,3.06565,0.99319,0.88699,4.4663,77.38,-0.2506,0.0267,0.2772,1402.0652,0.170809,-440.30867,-440.298971,-440.298027,-440.34418,34.49,-1890.0671481441,-1901.7557582871,-1913.01766231,-1755.84548308 -gdb_113063,CCN1CC(OC)C1=O,3.1518,0.98981,0.86869,2.6874,78.46,-0.2294,0.0266,0.256,1432.9249,0.169623,-440.29618,-440.286152,-440.285208,-440.332178,34.762,-1882.229560734,-1893.7117204161,-1904.973624439,-1748.314120062 -gdb_113064,COC1CC(CO)C1=O,3.47535,0.99387,0.8331,2.7629,73.09,-0.2348,-0.0364,0.1984,1397.4218,0.157421,-460.150361,-460.140783,-460.139839,-460.185405,34.154,-1802.9977643581,-1813.873750346,-1824.542658364,-1675.221244233 -gdb_113065,COC1CC(OC)C1=O,3.68494,0.97977,0.82982,2.1879,73.85,-0.2183,-0.0333,0.185,1419.2854,0.156152,-460.137315,-460.1274,-460.126456,-460.172796,34.485,-1794.8112819441,-1805.475797399,-1816.144705417,-1667.308983252 -gdb_113066,OCC1CC(CO)C1=O,3.19362,1.02406,0.84524,2.8178,72.15,-0.2539,-0.0401,0.2138,1367.5821,0.1585,-460.161906,-460.152612,-460.151668,-460.196554,33.968,-1810.2423557631,-1821.296554307,-1831.965462325,-1682.2173420741 -gdb_113067,OCC1NC(CO)C1=O,2.1865,1.28506,1.03937,3.778,68.92,-0.2484,-0.0352,0.2132,1215.9578,0.146901,-476.201815,-476.192563,-476.191619,-476.236602,33.425,-1686.6814411001,-1696.8728147691,-1706.948726782,-1565.121025129 -gdb_113068,OCC1OC(CO)C1=O,2.09585,1.23928,0.88318,0.6949,65.68,-0.2602,-0.0459,0.2143,1305.2394,0.133797,-496.079118,-496.069764,-496.06882,-496.114384,32.931,-1621.9589078221,-1631.1977228291,-1640.680638837,-1507.4366327951 -gdb_113069,CC1C(CO)CC1CO,2.05007,1.11603,0.89434,2.6069,81.7,-0.2574,0.0732,0.3306,1427.9637,0.204534,-425.401731,-425.391225,-425.390281,-425.4373,38.601,-2096.7253146231,-2110.5738107441,-2123.6147027821,-1942.792336851 -gdb_113070,CC1C(CO)OC1CO,1.99737,1.26476,0.93863,2.4639,74.13,-0.2512,0.0511,0.3023,1334.3629,0.181619,-461.33573,-461.325777,-461.324832,-461.371069,36.319,-1918.9758602651,-1931.3936358661,-1943.2479083851,-1778.013493523 -gdb_113071,CCC1CC(CC)C1C,2.03862,1.07868,0.87397,0.1569,95.86,-0.2706,0.0784,0.349,1562.661,0.251244,-353.561238,-353.550258,-353.549314,-353.597257,41.205,-2469.483858384,-2486.5903812331,-2502.003257291,-2289.6033834621 -gdb_113072,CCC1CC(CC)C1O,2.87828,0.90695,0.76848,1.3164,89.61,-0.2503,0.0699,0.3202,1634.6543,0.227833,-389.490669,-389.479914,-389.478969,-389.526653,39.891,-2288.8679429141,-2304.3379222911,-2318.56417883,-2122.0804432771 -gdb_113073,CCC1CC(CO)C1C,2.03931,1.10003,0.88523,1.3204,88.76,-0.2591,0.0769,0.336,1493.6703,0.227962,-389.481607,-389.470884,-389.46994,-389.517348,39.875,-2283.1814563561,-2298.6715160211,-2312.898400069,-2116.2414720321 -gdb_113074,CCC1CC(CO)C1O,2.14983,1.09658,0.90225,1.3368,81.77,-0.2527,0.0619,0.3146,1438.029,0.20443,-425.408871,-425.398333,-425.397389,-425.444691,38.628,-2101.205728883,-2115.0341447161,-2128.075036754,-1947.43025587 -gdb_113075,CCC1CC(OC)C1C,2.94272,0.92405,0.78159,0.9529,89.88,-0.2418,0.0798,0.3216,1603.6139,0.227452,-389.481021,-389.470236,-389.469292,-389.517003,39.535,-2282.813736082,-2298.2648901891,-2312.491774237,-2116.024981427 -gdb_113076,CCC1CC(OC)C1O,3.74134,0.89537,0.80215,1.8192,82.76,-0.2478,0.0699,0.3177,1540.9412,0.204259,-425.40955,-425.399201,-425.398257,-425.445244,37.908,-2101.6318074941,-2115.5788225281,-2128.619714566,-1947.7772683471 -gdb_113077,CCC1OC(CC)C1C,2.19464,1.10899,0.86322,1.5801,89.32,-0.2372,0.0825,0.3197,1520.0055,0.2276,-389.492984,-389.482177,-389.481232,-389.529731,39.524,-2290.320626249,-2305.757975158,-2319.984231697,-2124.011915979 -gdb_113078,CCC1OC(CC)C1O,2.16207,1.15005,0.89791,0.4699,82.12,-0.2473,0.0549,0.3022,1446.3035,0.204056,-425.419231,-425.408696,-425.407752,-425.455446,38.255,-2107.7067221231,-2121.5370204831,-2134.577912521,-1954.179115165 -gdb_113079,CCC1OC(CO)C1C,2.00564,1.22964,0.92365,2.7205,81.55,-0.2437,0.0693,0.313,1404.1752,0.204644,-425.414726,-425.404373,-425.403429,-425.450559,37.881,-2104.879794078,-2118.8242990761,-2131.865191114,-1951.112478682 -gdb_113080,CCC1OC(CO)C1O,2.12522,1.22297,0.94161,2.8246,74.82,-0.245,0.052,0.2969,1348.2024,0.180956,-461.340218,-461.330068,-461.329124,-461.376074,36.666,-1921.7921206571,-1934.0862769851,-1945.941177013,-1781.1541760681 -gdb_113081,COC1CC(CO)C1C,2.01244,1.2323,0.99116,0.7686,82.42,-0.2431,0.0781,0.3212,1359.3471,0.204085,-425.400777,-425.390302,-425.389358,-425.436225,38.233,-2096.1266710371,-2109.9946199371,-2123.035511975,-1942.117764676 -gdb_113082,COC1CC(CO)C1O,2.11206,1.22554,1.01467,2.1549,74.91,-0.2462,0.0717,0.3179,1302.1407,0.181052,-461.329487,-461.319434,-461.31849,-461.364706,36.602,-1915.058321578,-1927.4133462791,-1939.268246307,-1774.020653756 -gdb_113083,COC1CC(OC)C1C,3.12308,0.96196,0.82154,1.9687,83.37,-0.24,0.0765,0.3165,1505.6097,0.203462,-425.397647,-425.387068,-425.386124,-425.43359,37.903,-2094.1625678671,-2107.9652558311,-2121.006147869,-1940.4642784611 -gdb_113084,COC1CC(OC)C1O,2.12688,1.29876,1.07918,2.9311,75.83,-0.2418,0.0711,0.3129,1271.9663,0.179941,-461.322084,-461.311851,-461.310907,-461.35755,36.55,-1910.4128724511,-1922.654945532,-1934.50984556,-1769.530199352 -gdb_113085,OCC1CC(CO)C1O,2.15012,1.11367,0.91057,1.2255,74.26,-0.248,0.0557,0.3037,1371.3457,0.181133,-461.330022,-461.319735,-461.318791,-461.36563,37.338,-1915.3940388931,-1927.6022264881,-1939.457126516,-1774.6004720721 -gdb_113086,OCC1OC(CO)C1O,2.11065,1.26071,0.95952,3.1872,67.39,-0.2525,0.0407,0.2932,1276.6825,0.157905,-497.260948,-497.251179,-497.250235,-497.296293,35.151,-1735.7162493781,-1746.471753638,-1757.140661656,-1607.8725857901 -gdb_113087,CCC1CC(CC)C=C1,4.63478,0.74806,0.68927,0.1796,95.93,-0.2336,0.0267,0.2602,1781.4129,0.229072,-352.382416,-352.372252,-352.371308,-352.417989,38.145,-2357.6140639,-2373.4555286051,-2387.682412653,-2190.824681736 -gdb_113088,CCC1CC(CO)C=C1,4.66568,0.75578,0.69713,1.3498,88.53,-0.2333,0.0279,0.2612,1699.1655,0.205715,-388.303993,-388.294073,-388.293129,-388.339326,36.819,-2172.0696927441,-2186.2865366481,-2199.327428686,-2018.2446465201 -gdb_113089,CCC1CC(OC)C=C1,4.73838,0.77963,0.71819,0.9857,89.37,-0.2418,0.0193,0.2611,1683.8468,0.205225,-388.297417,-388.287485,-388.286541,-388.332919,36.472,-2167.94319356,-2182.1525073561,-2195.193399394,-2014.2241963571 -gdb_113090,CCC1OC(CC)C=C1,2.31256,1.19944,0.87417,1.3065,88.44,-0.2291,0.018,0.2471,1440.0869,0.204797,-388.310375,-388.300467,-388.299523,-388.34573,36.709,-2176.0744551821,-2190.2988291941,-2203.339721232,-2022.263214156 -gdb_113091,CCC1OC(CO)C=C1,2.28602,1.25967,0.9039,2.6338,80.78,-0.2352,0.0087,0.2438,1352.2917,0.181971,-424.232981,-424.223551,-424.222607,-424.267804,34.997,-1991.1757907871,-2003.922381104,-2015.777281132,-1850.145653073 -gdb_113092,CCC1OC(OC)C=C1,2.32781,1.31343,0.9585,0.7131,81.02,-0.2504,0.0095,0.2598,1317.8973,0.181386,-424.232387,-424.222816,-424.221871,-424.267351,34.841,-1990.8030504411,-2003.461161989,-2015.3154345081,-1849.861391496 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-gdb_113109,COC1CN(C1)CC=O,5.77501,0.67073,0.6457,3.6216,78.17,-0.2254,-0.0243,0.2011,1744.5958,0.168208,-440.247162,-440.237352,-440.236408,-440.283112,34.183,-1851.470324572,-1863.0892812161,-1874.351185239,-1717.524763468 -gdb_113110,OCC1CC(C1)NC=O,4.00054,0.72277,0.69737,2.8844,77.99,-0.2482,0.0313,0.2795,1652.6028,0.170641,-440.294275,-440.284628,-440.283683,-440.330017,34.623,-1881.0341560891,-1892.7553967,-1904.016673214,-1746.9580731131 -gdb_113111,OCC1CC(C1)OC=N,5.93285,0.64591,0.6294,4.4692,79.24,-0.2549,0.0269,0.2818,1778.7014,0.169827,-440.263039,-440.253297,-440.252353,-440.29926,34.574,-1861.4332849651,-1873.094912221,-1884.3568162441,-1727.6577788001 -gdb_113112,OCC1CC(C1)OC=O,5.70207,0.64424,0.6237,4.8595,74.42,-0.2755,0.0108,0.2863,1755.9996,0.157623,-460.166904,-460.157374,-460.15643,-460.202699,33.569,-1813.3786457451,-1824.284752165,-1834.953660183,-1686.073384879 -gdb_113113,OCC1CC(CC=O)C1,4.99049,0.64176,0.61012,2.1987,80.5,-0.2464,-0.0192,0.2272,1816.6935,0.180682,-424.220103,-424.210116,-424.209172,-424.256586,35.443,-1983.0947298851,-1995.4917976891,-2007.346697717,-1843.1062571111 -gdb_113114,OCC1CC(CC=O)O1,3.41619,0.80462,0.71188,2.7877,72.82,-0.2517,-0.0284,0.2233,1575.1272,0.15735,-460.148333,-460.138792,-460.137848,-460.184575,33.478,-1801.7251761061,-1812.6243799271,-1823.2932879451,-1674.7004117631 -gdb_113115,C1C(CN1CC=O)CO,5.96567,0.63252,0.60847,3.1172,77.47,-0.2267,-0.0234,0.2032,1801.5163,0.168801,-440.254512,-440.244656,-440.243711,-440.290667,34.501,-1856.082515722,-1867.6726069521,-1878.933883466,-1722.265593963 -gdb_113116,CCC1CC1(C#C)C#C,2.31049,1.16445,0.88825,1.1828,89.94,-0.2344,0.0301,0.2645,1379.9159,0.155515,-348.678196,-348.66814,-348.667196,-348.713072,37.531,-1916.7375356621,-1927.3154548751,-1937.984362893,-1789.6236650411 -gdb_113117,CCC1CC1(C#C)C#N,2.31234,1.17039,0.8913,4.4448,84.33,-0.2621,0.0096,0.2717,1352.6255,0.145419,-364.785242,-364.775579,-364.774635,-364.81994,35.268,-1835.305692732,-1845.2410427291,-1855.316954742,-1714.457499476 -gdb_113118,CCC1CC1(C#N)C#N,2.35308,1.17013,0.8977,5.1772,79.06,-0.3002,-0.0122,0.288,1326.0851,0.135126,-380.88918,-380.879875,-380.878931,-380.923702,33.173,-1751.9235518301,-1761.1943697961,-1770.677285804,-1637.3422909571 -gdb_113119,CCC1NC1(C#C)C#C,2.37677,1.18024,0.88716,1.3704,86.82,-0.2402,0.0125,0.2527,1357.3937,0.14418,-364.718481,-364.708606,-364.707662,-364.753216,36.564,-1793.412564383,-1803.214882472,-1813.290794485,-1672.58758896 -gdb_113120,CCC1NC1(C#C)C#N,2.37221,1.18612,0.89044,3.3153,81.33,-0.2677,-0.0091,0.2586,1330.9612,0.133968,-380.823453,-380.813961,-380.813017,-380.857979,34.373,-1710.679267787,-1719.8327415701,-1729.315657578,-1596.10051695 -gdb_113121,CCC1NC1(C#N)C#N,2.41168,1.18557,0.89614,4.6949,76.09,-0.2968,-0.0317,0.2651,1305.3019,0.12352,-396.925547,-396.916383,-396.915439,-396.959954,32.381,-1626.140000289,-1634.610116771,-1643.500036774,-1517.863949848 -gdb_113122,CCC1OC1(C#C)C#C,2.4585,1.18602,0.89103,1.7415,82.89,-0.2592,-0.0036,0.2555,1336.2104,0.131315,-384.599162,-384.589393,-384.588449,-384.633835,35.794,-1730.809756507,-1739.790037806,-1749.272953814,-1616.683439659 -gdb_113123,CCC1OC1(C#C)C#N,2.45267,1.19058,0.89279,4.3499,77.41,-0.2856,-0.0257,0.2599,1311.4242,0.121044,-400.70271,-400.693299,-400.692355,-400.737247,33.662,-1647.1828870951,-1655.4986363631,-1664.388556366,-1539.3486029901 -gdb_113124,CCC1OC1(C#N)C#N,2.49866,1.18954,0.89837,4.5547,72.28,-0.3263,-0.0498,0.2765,1286.0157,0.110557,-416.802619,-416.793531,-416.792587,-416.836986,31.719,-1561.2725124321,-1568.901766854,-1577.198690852,-1459.7089257641 -gdb_113125,CCN1CC1(C#C)C#C,2.34319,1.22663,0.92697,1.2604,87.12,-0.234,0.0138,0.2478,1321.1846,0.143525,-364.709335,-364.699493,-364.698549,-364.743873,36.576,-1787.673367069,-1797.4963929551,-1807.572304968,-1666.724772373 -gdb_113126,CCN1CC1(C#C)C#N,2.33683,1.23394,0.93063,4.886,81.47,-0.2566,-0.007,0.2496,1294.876,0.133302,-380.814964,-380.805484,-380.80454,-380.849383,34.404,-1705.352343886,-1714.513347777,-1723.996263785,-1590.706449586 -gdb_113127,CCN1CC1(C#N)C#N,2.37518,1.2342,0.93799,4.8247,76.26,-0.2841,-0.0297,0.2544,1268.4304,0.12294,-396.917006,-396.907872,-396.906928,-396.951232,32.377,-1620.7804459201,-1629.2693876721,-1638.159307675,-1512.39081635 -gdb_113128,CNC1CC1(C#C)C#N,2.38008,1.22077,0.92713,4.7701,81.45,-0.2351,0.0052,0.2403,1291.5831,0.134059,-380.819017,-380.809489,-380.808544,-380.853491,34.632,-1707.895637863,-1717.026521322,-1726.508809821,-1593.2842565581 -gdb_113129,CNC1CC1(C#N)C#N,2.40078,1.21635,0.93152,5.3173,76.32,-0.2509,-0.0155,0.2353,1270.9093,0.123651,-396.92209,-396.912867,-396.911923,-396.956562,32.628,-1623.9707016761,-1632.4037951271,-1641.29371513,-1515.7354393201 -gdb_113130,COC1CC1(C#C)C#C,2.13357,1.3447,1.09571,0.9896,82.68,-0.2269,0.0285,0.2554,1199.369,0.131598,-384.59075,-384.581021,-384.580077,-384.625062,35.884,-1725.5311507991,-1734.536532458,-1744.019448466,-1611.178303202 -gdb_113131,COC1CC1(C#C)C#N,2.12764,1.35535,1.09853,3.6259,77.32,-0.2517,0.0081,0.2598,1174.4585,0.121358,-400.697489,-400.688107,-400.687163,-400.731725,33.704,-1643.9066626061,-1652.240609635,-1661.130529638,-1535.8834982921 -gdb_113132,COC1CC1(C#N)C#N,2.17849,1.34692,1.10491,4.4705,72.25,-0.2812,-0.014,0.2672,1151.5486,0.111028,-416.801312,-416.792267,-416.791322,-416.835443,31.634,-1560.4523581691,-1568.108595478,-1576.404891967,-1458.740679377 -gdb_113133,OCC1CC1(C#C)C#C,2.14229,1.30484,1.09417,1.4208,81.78,-0.2429,0.0205,0.2635,1198.7475,0.132607,-384.600447,-384.590886,-384.589942,-384.634682,35.822,-1731.616105572,-1740.7269087431,-1750.209824751,-1617.2149397821 -gdb_113134,OCC1CC1(C#C)C#N,2.13377,1.3146,1.09478,3.9934,76.29,-0.2723,-0.0002,0.2721,1174.8805,0.12241,-400.706461,-400.697273,-400.696329,-400.74056,33.615,-1649.5366733541,-1657.992357129,-1666.882277132,-1541.427540307 -gdb_113135,OCC1CC1(C#N)C#N,2.17953,1.30146,1.09885,4.261,71.09,-0.2967,-0.0212,0.2755,1155.2644,0.111913,-416.809293,-416.800379,-416.799435,-416.843389,31.678,-1565.4605074981,-1573.1989484861,-1581.495872484,-1463.7268658911 -gdb_113136,OCC1NC1(C#C)C#C,2.43379,1.18655,0.89232,1.5155,79.05,-0.2449,0.005,0.2499,1291.8375,0.121176,-400.638916,-400.629431,-400.628487,-400.673341,34.962,-1607.151577949,-1615.4208915511,-1624.310811554,-1499.247012836 -gdb_113137,OCC1NC1(C#C)C#N,2.42402,1.18929,0.89362,2.3517,73.72,-0.2686,-0.0164,0.2522,1268.2329,0.110851,-416.742954,-416.733822,-416.732877,-416.777225,32.843,-1523.832187947,-1531.433831973,-1539.730128462,-1422.208360415 -gdb_113138,OCC1NC1(C#N)C#N,2.45983,1.18696,0.89828,3.4559,68.62,-0.291,-0.0389,0.2521,1244.6697,0.100343,-432.844128,-432.83531,-432.834365,-432.878247,30.904,-1438.7156121691,-1445.6251137681,-1453.328414252,-1343.373777236 -gdb_113139,OCC1OC1(C#C)C#C,2.49319,1.18715,0.89245,1.5402,75.21,-0.2616,-0.0109,0.2506,1277.3605,0.108109,-420.518366,-420.508931,-420.507987,-420.552835,34.312,-1543.7763064941,-1551.1884428021,-1559.4853668,-1442.63691591 -gdb_113140,OCC1OC1(C#C)C#N,2.48363,1.18851,0.89237,3.5297,69.89,-0.2848,-0.0329,0.2519,1255.1164,0.097763,-436.620981,-436.611893,-436.610949,-436.655298,32.221,-1459.563971185,-1466.304672863,-1474.008600856,-1364.7065732001 -gdb_113141,OCC1OC1(C#N)C#N,2.52473,1.18605,0.89701,3.0377,64.92,-0.3049,-0.057,0.2479,1231.5547,0.087199,-452.719973,-452.711191,-452.710247,-452.754139,30.324,-1373.0781707691,-1379.121709948,-1386.232641936,-1284.5033928921 -gdb_113142,CC#CC1(C)CC1CO,2.04214,1.0072,0.74789,1.4605,89.47,-0.2273,0.0578,0.2852,1603.1367,0.179446,-387.054261,-387.043188,-387.042244,-387.091714,38.84,-2015.7032350701,-2027.4194556091,-2039.274355637,-1876.5794696981 -gdb_113143,CC#CC1(C)NC1CO,2.10395,1.01794,0.75451,2.3961,85.5,-0.2345,0.0441,0.2785,1571.9378,0.168593,-403.098592,-403.087891,-403.086947,-403.135959,37.579,-1894.917165205,-1905.9776388391,-1917.239542862,-1762.1168080261 -gdb_113144,CC#CC1(C)OC1CO,2.14044,1.02034,0.7549,2.5428,81.74,-0.2485,0.0288,0.2773,1554.7546,0.155524,-422.982784,-422.972078,-422.971133,-423.020242,37.067,-1834.5175414281,-1844.6863247731,-1855.3546052821,-1708.5118517011 -gdb_113145,CC#CC1(O)CC1CO,2.12843,0.99012,0.74737,2.445,82.22,-0.2299,0.04,0.27,1564.8051,0.155672,-422.976271,-422.96549,-422.964546,-423.013961,37.629,-1830.4305753111,-1840.552295481,-1851.221203499,-1704.570467672 -gdb_113146,CCC1CC1(C)C#CC,3.15965,0.74254,0.6785,0.1731,97.6,-0.2217,0.0636,0.2853,1823.6104,0.202883,-351.132965,-351.121609,-351.120665,-351.171308,40.149,-2201.4239362551,-2214.7403047441,-2227.781196782,-2049.7437157931 -gdb_113147,CCC1CC1(O)C#CC,3.60235,0.72701,0.68134,1.4236,90.74,-0.2253,0.044,0.2693,1786.4044,0.179199,-387.056738,-387.045736,-387.044792,-387.094281,38.908,-2017.257574863,-2029.018348541,-2040.873248569,-1878.1902853011 -gdb_113148,CCC1NC1(C)C#CC,3.34017,0.7469,0.67734,1.5826,94.37,-0.2237,0.0465,0.2703,1799.3734,0.19156,-367.178097,-367.166866,-367.165922,-367.216274,39.328,-2081.140501099,-2093.6461279601,-2106.094023993,-1935.73348811 -gdb_113149,CCC1OC1(C)C#CC,3.56268,0.74396,0.67647,1.8303,90.33,-0.2412,0.0374,0.2786,1784.2545,0.178613,-387.060313,-387.049163,-387.048219,-387.098379,38.656,-2019.5009195381,-2031.168821884,-2043.023721912,-1880.761817183 -gdb_113150,CCN1CC1(C)C#CC,3.17767,0.77495,0.70555,0.9327,94.61,-0.2213,0.0531,0.2744,1754.8724,0.190796,-367.166064,-367.154899,-367.153955,-367.203808,39.308,-2073.589685302,-2086.1367277571,-2098.58462379,-1927.910960916 -gdb_113151,COC1CC1(C)C#CC,2.90555,0.82037,0.78431,1.0791,90.18,-0.2166,0.0593,0.2759,1625.4248,0.179002,-387.047595,-387.036578,-387.035633,-387.085456,38.465,-2011.5202600761,-2023.271621119,-2035.125893638,-1872.6525183761 -gdb_113152,COC1CC1(O)C#CC,3.12843,0.82473,0.79531,1.9707,83.3,-0.2194,0.0366,0.2559,1572.8246,0.15514,-422.967507,-422.956757,-422.955813,-423.004987,37.297,-1824.9310864351,-1835.072259384,-1845.741167402,-1698.9392019061 -gdb_113153,CC(=O)C1(C)CC1CO,2.45567,1.1347,0.93398,2.1543,80.02,-0.2417,-0.0139,0.2278,1356.1002,0.179498,-424.233286,-424.222781,-424.221837,-424.268985,38.117,-1991.3671810321,-2003.4391991741,-2015.294099202,-1850.886741202 -gdb_113154,CC(=O)C1(C)NC1CO,2.28145,1.14351,0.98322,1.2658,76.24,-0.2366,-0.0156,0.221,1320.0991,0.167708,-440.274467,-440.263912,-440.262968,-440.310544,37.473,-1868.6044578171,-1879.755920256,-1891.017824279,-1734.738590356 -gdb_113155,CC(=O)C1(C)OC1CO,2.31041,1.16238,0.99585,1.112,72.45,-0.2453,-0.024,0.2213,1293.6626,0.154588,-460.157724,-460.147176,-460.146232,-460.193809,36.942,-1807.6181131251,-1817.8854153831,-1828.554323401,-1680.4948298691 -gdb_113156,CC(=O)C1(O)CC1CO,2.58067,1.12917,0.93267,1.4868,73.19,-0.2403,-0.0183,0.222,1314.6255,0.155504,-460.158815,-460.148508,-460.147564,-460.19436,37.093,-1808.3027254441,-1818.721257371,-1829.390165389,-1680.840587328 -gdb_113157,CC1(CC1C[NH3+])C([O-])=O,3.10899,1.00237,0.86284,18.6091,84.91,-0.1487,-0.0435,0.1052,1382.0698,0.169941,-440.221677,-440.211674,-440.21073,-440.257035,36.194,-1835.4782577071,-1846.9761051141,-1858.238009137,-1701.161211275 -gdb_113158,CC1(CC1CO)C(N)=O,2.4773,1.07687,1.01625,3.185,75.59,-0.2458,0.0241,0.2699,1301.7483,0.169353,-440.30406,-440.293734,-440.29279,-440.339521,37.771,-1887.1743316541,-1898.469493654,-1909.7313976771,-1752.921918649 -gdb_113159,CC1(NC1C[NH3+])C([O-])=O,3.27943,1.05134,0.93542,6.3804,71.9,-0.245,0.0204,0.2654,1297.6857,0.159605,-456.353885,-456.34434,-456.343396,-456.388424,34.837,-1769.835796235,-1780.7318625111,-1791.400770529,-1641.382193899 -gdb_113160,CC1(NC1CO)C(N)=O,3.27944,1.08207,0.93558,3.2198,72.8,-0.2504,0.0146,0.265,1281.2035,0.159013,-456.357758,-456.348076,-456.347132,-456.392106,35.874,-1772.2661385921,-1783.076236135,-1793.745144153,-1643.692682037 -gdb_113161,CC1(OC1C[NH3+])C([O-])=O,3.33744,1.13224,0.96168,15.9227,70.58,-0.1745,-0.0229,0.1516,1234.0271,0.144401,-476.158494,-476.149169,-476.148224,-476.193161,33.804,-1659.4971237111,-1669.6426892231,-1679.717973727,-1537.86140666 -gdb_113162,CC1(OC1CO)C(N)=O,3.10294,0.99924,0.88056,2.0022,68.85,-0.248,0.0156,0.2635,1345.9451,0.145454,-476.236382,-476.226421,-476.225477,-476.271644,35.881,-1708.3725447031,-1718.1190144911,-1728.1949265041,-1587.110195507 -gdb_113163,CCC1CC1(C)C(C)=O,2.90915,0.97006,0.85086,2.702,87.76,-0.2378,-0.0065,0.2313,1503.886,0.202888,-388.314866,-388.304095,-388.30315,-388.351141,39.349,-2178.8925981011,-2192.5754318461,-2205.615696375,-2025.6586653551 -gdb_113164,CCC1CC1(C)C(N)=O,2.96109,0.98367,0.85649,3.3861,83.94,-0.2408,0.0357,0.2764,1463.071,0.192513,-404.386492,-404.375758,-404.374813,-404.422588,39.083,-2075.2343863911,-2088.0512577161,-2100.49852624,-1928.2655035011 -gdb_113165,CCC1CC1([NH3+])C([O-])=O,3.10227,0.98402,0.86174,5.4626,75.87,-0.2457,0.0234,0.2692,1413.2927,0.170555,-440.316629,-440.306969,-440.306025,-440.351385,35.839,-1895.0614922751,-1906.7745752691,-1918.036479292,-1760.366685425 -gdb_113166,CCC1CC1(O)C(C)=O,3.08645,0.97371,0.86382,2.4458,80.98,-0.2354,-0.0109,0.2245,1453.7005,0.17908,-424.241636,-424.231139,-424.230195,-424.277338,38.241,-1996.6068811821,-2008.6839193961,-2020.538819424,-1856.128323879 -gdb_113167,CCC1CC1(O)C(N)=O,3.12863,0.98622,0.87171,2.9102,76.88,-0.2372,0.0308,0.268,1412.6855,0.169488,-440.31523,-440.305221,-440.304277,-440.350111,37.341,-1894.1836071841,-1905.6776895371,-1916.9395935601,-1759.5672389591 -gdb_113168,CCC1NC1(C)C(C)=O,2.94344,0.98259,0.86791,2.5726,84.53,-0.2468,-0.0189,0.2279,1470.212,0.191789,-404.3613,-404.350688,-404.349744,-404.397153,38.417,-2059.4261796631,-2072.3196070861,-2084.767503119,-1912.304812086 -gdb_113169,CCC1NC1(C)C(N)=O,3.04214,0.99586,0.86618,3.5541,80.59,-0.2431,0.0223,0.2654,1433.2928,0.181483,-420.433158,-420.422665,-420.421721,-420.468798,38.123,-1955.913550041,-1967.9924707821,-1979.84737081,-1815.035897014 -gdb_113170,CCC1OC1(C)C(C)=O,2.94336,1.00152,0.86755,2.1331,80.33,-0.2411,-0.0192,0.222,1442.8696,0.178252,-424.241862,-424.231036,-424.230091,-424.278465,38.155,-1996.7486982161,-2008.6192859691,-2020.473558488,-1856.835526522 -gdb_113171,CCC1OC1(C)C(N)=O,3.04502,1.00213,0.88272,2.4134,76.3,-0.2413,0.0226,0.2639,1405.6124,0.168595,-440.31692,-440.306595,-440.305651,-440.352522,37.35,-1895.2440973941,-1906.5398869031,-1917.801790926,-1761.0801631581 -gdb_113172,CCN1CC1(C)C(C)=O,2.83602,1.05348,0.88894,2.8511,84.21,-0.2273,-0.0105,0.2168,1418.6504,0.190608,-404.349398,-404.338601,-404.337657,-404.385937,38.723,-2051.957567545,-2064.734905803,-2077.182801836,-1905.266671142 -gdb_113173,CCN1CC1(C)C(N)=O,3.0148,1.05158,0.89795,3.3575,80.28,-0.2283,0.0305,0.2588,1383.0384,0.180997,-420.424775,-420.414512,-420.413568,-420.459974,37.851,-1950.6531420941,-1962.8763899051,-1974.731289933,-1809.498757598 -gdb_113174,C[NH2+]C1CC1(C)C([O-])=O,3.11079,1.02147,0.88457,15.248,78.28,-0.1642,-0.0169,0.1473,1371.8354,0.170085,-440.232667,-440.22269,-440.221746,-440.268079,35.792,-1842.3745816171,-1853.8887442581,-1865.150648281,-1708.0914206711 -gdb_113175,C[NH2+]C1CC1(N)C([O-])=O,3.31564,1.05652,0.93624,12.7426,73.59,-0.1793,0.0146,0.194,1298.6299,0.158865,-456.30583,-456.296787,-456.295842,-456.339767,33.691,-1739.6808512401,-1750.8919270341,-1761.560207543,-1610.849488486 -gdb_113176,C[NH2+]C1CC1(O)C([O-])=O,3.4213,1.06099,0.94212,12.6193,69.46,-0.1933,0.0032,0.1966,1277.275,0.146058,-476.18794,-476.179069,-476.178125,-476.221868,32.482,-1677.9747537251,-1688.4052083231,-1698.4811203361,-1555.875307523 -gdb_113177,COC1CC1(C)C(C)=O,2.52048,1.10436,1.03748,2.6212,80.75,-0.235,-0.0077,0.2273,1316.1193,0.179015,-424.230079,-424.219656,-424.218712,-424.265565,37.688,-1989.3547596691,-2001.4782335491,-2013.333133577,-1848.740660422 -gdb_113178,COC1CC1(C)C(N)=O,2.60792,1.11104,1.0405,3.2678,76.77,-0.237,0.0314,0.2684,1282.0306,0.168946,-440.301089,-440.29094,-440.289996,-440.336058,37.211,-1885.3100024151,-1896.7162335081,-1907.978137531,-1750.7488549821 -gdb_113179,COC1CC1([NH3+])C([O-])=O,3.22781,1.04478,0.91851,5.2775,69.26,-0.2473,0.0203,0.2676,1308.6311,0.14663,-476.230916,-476.221538,-476.220594,-476.265425,34.11,-1704.9425805091,-1715.0548880441,-1725.130800057,-1583.207717036 -gdb_113180,COC1CC1(O)C(C)=O,2.62904,1.13409,1.0568,2.6665,73.98,-0.2396,-0.0108,0.2288,1259.699,0.155184,-460.155587,-460.145488,-460.144544,-460.190838,36.396,-1806.2771263921,-1816.8261801911,-1827.495088209,-1678.6305006301 -gdb_113181,COC1CC1(O)C(N)=O,2.69348,1.13791,1.06769,3.0357,69.69,-0.2398,0.0332,0.2731,1225.6207,0.145195,-476.229008,-476.219162,-476.218217,-476.263866,35.85,-1703.7452933371,-1713.56392666,-1723.639211164,-1582.2294305051 -gdb_113182,NC(=O)C1(O)CC1CO,2.60734,1.15063,0.94286,2.4828,69.36,-0.2419,0.0239,0.2658,1273.2303,0.145899,-476.233228,-476.223394,-476.222449,-476.267965,36.211,-1706.393381317,-1716.219544748,-1726.294829252,-1584.801589896 -gdb_113183,[NH3+]C1(CC1CO)C([O-])=O,2.62743,1.15776,1.04275,4.3667,68,-0.2474,0.0195,0.2669,1215.8312,0.147938,-476.240037,-476.231011,-476.230067,-476.273867,33.937,-1710.6660900981,-1720.9992808011,-1731.0751928141,-1588.5051480141 -gdb_113184,[NH3+]CC1CC1(O)C([O-])=O,3.38459,1.0049,0.89193,17.7162,74.31,-0.1689,-0.0428,0.126,1320.0712,0.146987,-476.168097,-476.158913,-476.157969,-476.202488,33.666,-1665.5230926381,-1675.757136919,-1685.8330489321,-1543.7141831031 -gdb_113185,CC(C)C1(C)CC1CO,2.39325,1.05766,0.85683,1.4268,89.53,-0.2558,0.0777,0.3335,1492.1385,0.226907,-389.473747,-389.462694,-389.461749,-389.509498,41.627,-2278.2492356161,-2293.5322173111,-2307.75847385,-2111.3155263821 -gdb_113186,CC(C)C1(C)NC1CO,2.42548,1.02157,0.92015,2.3198,85.45,-0.2424,0.0712,0.3136,1452.9167,0.215826,-405.530324,-405.519387,-405.518443,-405.56647,40.6,-2165.147640965,-2179.6142334511,-2193.248121494,-2004.839171753 -gdb_113187,CC(C)C1(C)OC1CO,2.47331,1.01092,0.9247,2.2032,81.81,-0.2578,0.0761,0.3339,1441.2359,0.202731,-425.414494,-425.40353,-425.402586,-425.450776,40.143,-2104.7342119901,-2118.2953089891,-2131.336201027,-1951.2486481351 -gdb_113188,CC(C)C1(O)CC1CO,2.1619,1.20417,0.9948,2.7369,81.95,-0.2551,0.0641,0.3193,1344.0335,0.202914,-425.411216,-425.400347,-425.399403,-425.446701,40.65,-2102.6772374881,-2116.297947842,-2129.3388398801,-1948.69154896 -gdb_113189,CC(O)C1(C)CC1CO,2.46527,1.02761,0.89709,1.1573,82.32,-0.2525,0.0684,0.3209,1438.7901,0.202831,-425.40823,-425.39713,-425.396186,-425.444432,40.758,-2100.8034956141,-2114.2792513891,-2127.320143427,-1947.2677310391 -gdb_113190,CC(O)C1(C)NC1CO,2.50237,1.01111,0.92196,3.3671,78.47,-0.2441,0.0626,0.3066,1413.6313,0.192153,-441.455315,-441.44454,-441.443596,-441.491524,39.529,-1981.745585535,-1994.5361014821,-2006.983997515,-1834.5915874901 -gdb_113191,CC(O)C1(C)OC1CO,2.55317,0.99589,0.908,1.7791,75.01,-0.2526,0.0669,0.3195,1415.0985,0.178445,-461.336643,-461.325617,-461.324673,-461.373242,39.422,-1919.5487759821,-1931.2932344261,-1943.1481344541,-1779.3770705801 -gdb_113192,CC(O)C1(O)CC1CO,2.11656,1.37214,1.07723,3.9449,74.72,-0.2486,0.0552,0.3038,1231.3295,0.180961,-461.344672,-461.334797,-461.333853,-461.378786,37.99,-1924.5870457431,-1937.053767046,-1948.908667074,-1782.855980476 -gdb_113193,CCC1CC1(C)C(C)C,2.86053,0.87153,0.84256,0.0819,96.55,-0.2549,0.0799,0.3348,1631.7612,0.250005,-353.562709,-353.551263,-353.550319,-353.59886,43.104,-2470.406924123,-2487.2210277781,-2502.633903836,-2290.6092803891 -gdb_113194,CCC1CC1(C)C(C)O,2.95028,0.86991,0.84666,1.4114,89.51,-0.2545,0.0715,0.326,1585.4761,0.226364,-389.488719,-389.477428,-389.476483,-389.524872,42.01,-2287.6443003641,-2302.7779349171,-2317.004191456,-2120.9628497481 -gdb_113195,CCC1CC1(O)C(C)C,3.07898,0.89164,0.85097,1.2243,89.6,-0.2496,0.0672,0.3168,1573.682,0.226073,-389.491753,-389.480505,-389.479561,-389.527777,42.028,-2289.5481626701,-2304.7087801101,-2318.935664158,-2122.7857633931 -gdb_113196,CCC1CC1(O)C(C)O,3.2087,0.89015,0.85336,2.1748,82.51,-0.2506,0.0589,0.3096,1526.9266,0.202922,-425.41867,-425.407844,-425.4069,-425.454312,40.478,-2107.3546895741,-2121.0023828151,-2134.0432748531,-1953.4675199591 -gdb_113197,CCC1NC1(C)C(C)O,3.05837,0.8663,0.85371,0.927,86.16,-0.2388,0.0684,0.3072,1563.4762,0.21505,-405.533743,-405.522558,-405.521614,-405.569977,41.18,-2167.2930942361,-2181.6040644901,-2195.237952533,-2007.039845816 -gdb_113198,CCC1OC1(C)C(C)C,3.05767,0.87439,0.85743,1.6568,89.51,-0.2523,0.0815,0.3338,1586.9183,0.225612,-389.494783,-389.48335,-389.482406,-389.531634,41.75,-2291.44951494,-2306.494043215,-2320.720927263,-2125.206065606 -gdb_113199,CCC1OC1(C)C(C)O,3.15738,0.87202,0.85488,1.3161,82.44,-0.2488,0.0689,0.3177,1542.9978,0.201992,-425.419615,-425.408362,-425.407417,-425.456322,40.66,-2107.9476855791,-2121.327432477,-2134.367697006,-1954.728813049 -gdb_113200,CCN1CC1(C)C(C)O,2.85362,0.99978,0.85421,1.4873,86.37,-0.2242,0.0775,0.3017,1489.9557,0.21453,-405.526042,-405.514992,-405.514048,-405.561989,41.056,-2162.4606474271,-2176.8563313961,-2190.490219439,-2002.027303924 -gdb_113201,COC1CC1(C)C(C)C,2.56287,1.06396,0.951,1.0841,89.2,-0.2329,0.0743,0.3072,1431.1961,0.225992,-389.477232,-389.466075,-389.465131,-389.51306,41.449,-2280.4361044811,-2295.65382524,-2309.880709288,-2113.5507134401 -gdb_113202,COC1CC1(C)C(C)O,2.62065,1.07082,0.96093,1.1367,82.19,-0.2352,0.0678,0.303,1382.8565,0.202399,-425.403525,-425.392525,-425.391581,-425.43931,40.33,-2097.8510657691,-2111.3895724441,-2124.430464482,-1944.0536299411 -gdb_113203,COC1CC1(O)C(C)C,2.67727,1.11091,0.97104,1.5727,82.22,-0.2254,0.0671,0.2924,1366.968,0.202481,-425.404476,-425.393723,-425.392779,-425.439829,40.035,-2098.447826828,-2112.1413282261,-2125.182220264,-1944.379307112 -gdb_113204,COC1CC1(O)C(C)O,2.75252,1.12563,0.98166,1.3363,75.19,-0.2365,0.0627,0.2992,1315.1832,0.179304,-461.332325,-461.321947,-461.321003,-461.367455,38.472,-1916.8391921201,-1928.9902763961,-1940.8451764241,-1775.745675997 -gdb_113205,CC1(CC1CO)C1CC1,3.59909,0.83485,0.82065,1.363,86.87,-0.2439,0.0775,0.3214,1541.3457,0.204454,-388.256529,-388.246331,-388.245386,-388.29245,38.094,-2142.2856055681,-2156.3280019701,-2169.368266499,-1988.829534636 -gdb_113206,CC1(CC1CO)C1CO1,3.16894,0.96496,0.84093,2.8283,79.49,-0.2586,0.0755,0.334,1431.6337,0.180529,-424.183095,-424.17319,-424.172246,-424.218144,36.288,-1959.8718768131,-1972.320400355,-1984.175300383,-1818.9835561331 -gdb_113207,CC1(CC1CO)N1CC1,3.26399,0.96965,0.85529,0.8296,83.45,-0.2189,0.0766,0.2955,1434.7782,0.192438,-404.291813,-404.281874,-404.280929,-404.326677,37.228,-2015.8224617801,-2029.1382027601,-2041.585471284,-1868.0804878021 -gdb_113208,CC1(NC1CO)C1CC1,2.84923,1.00365,0.89803,2.5314,82.2,-0.241,0.0807,0.3217,1412.1553,0.193744,-404.306584,-404.29672,-404.295775,-404.342043,36.831,-2025.091397219,-2038.454201374,-2050.901469898,-1877.722791096 -gdb_113209,CC1(NC1CO)C1CN1,3.25387,0.97221,0.85109,1.821,78.89,-0.2455,0.0467,0.2922,1417.1895,0.182319,-420.345586,-420.335925,-420.33498,-420.380481,35.939,-1900.9613318931,-1913.562340122,-1925.416612641,-1759.616184661 -gdb_113210,CC1(NC1CO)C1CO1,3.2781,0.99428,0.86264,3.073,75.33,-0.2458,0.0802,0.3261,1383.2313,0.169927,-440.232057,-440.222503,-440.221559,-440.266885,35.002,-1841.991801127,-1853.7714000751,-1865.033304098,-1707.342174925 -gdb_113211,CC1(OC1CO)C1CC1,2.88854,1.00822,0.89504,2.2278,78.63,-0.2557,0.0798,0.3355,1400.4363,0.180642,-424.189645,-424.179769,-424.178824,-424.225273,36.334,-1963.982060763,-1976.4487820661,-1988.303054585,-1823.4570677941 -gdb_113212,CC1(OC1CO)C1CN1,3.29285,1.00289,0.86497,2.3459,75.18,-0.2463,0.0685,0.3148,1382.9061,0.169714,-440.233859,-440.224227,-440.223283,-440.268715,35.235,-1843.1225723451,-1854.8532255911,-1866.115129614,-1708.490516395 -gdb_113213,CC1(OC1CO)C1CO1,3.06936,1.03976,0.8882,3.0035,71.89,-0.2606,0.0681,0.3287,1348.0803,0.156697,-460.113668,-460.104109,-460.103165,-460.148599,34.55,-1779.9725766211,-1790.86048528,-1801.529393298,-1652.1251479791 -gdb_113214,CCC1CC1(C)C1CC1,3.13635,0.9291,0.81869,0.1763,93.54,-0.246,0.0921,0.3381,1564.2844,0.227846,-352.339273,-352.328897,-352.327953,-352.374802,39.357,-2330.541443113,-2346.2498759101,-2360.476759958,-2163.724450553 -gdb_113215,CCC1CC1(C)C1CO1,3.33188,0.91162,0.81139,1.8583,86.31,-0.2556,0.088,0.3437,1527.9215,0.203903,-388.261567,-388.251389,-388.250445,-388.297213,37.617,-2145.4469959101,-2159.5019424921,-2172.54283453,-1991.8183600031 -gdb_113216,CCC1CC1(C)N1CC1,3.56639,0.87173,0.85419,1.0761,91.16,-0.2243,0.0842,0.3084,1542.0675,0.215814,-368.371873,-368.361639,-368.360695,-368.407439,38.541,-2202.3940651691,-2217.3024239911,-2230.936312034,-2041.9776644091 -gdb_113217,CCC1CC1(O)C1CC1,3.47177,0.91724,0.82583,1.3111,86.54,-0.2418,0.0828,0.3246,1521.6541,0.204306,-388.266358,-388.25632,-388.255376,-388.301421,38.123,-2148.4533915291,-2162.5961893711,-2175.637081409,-1994.4589178751 -gdb_113218,CCC1CC1(O)C1CN1,3.85085,0.85927,0.85537,2.3421,83.53,-0.2334,0.0617,0.295,1504.3601,0.193362,-404.308116,-404.298296,-404.297351,-404.342997,36.969,-2026.0527410071,-2039.4431555581,-2051.890424082,-1878.3214346821 -gdb_113219,CCC1CC1(O)C1CO1,4.00696,0.86047,0.85069,1.22,80.1,-0.2425,0.0813,0.3238,1485.0079,0.180759,-424.192363,-424.182769,-424.181825,-424.226941,35.98,-1965.6876302251,-1978.3313090661,-1990.186209094,-1824.5037528061 -gdb_113220,CCC1NC1(C)C1CN1,3.21454,0.95759,0.83501,1.5638,86.29,-0.2407,0.0637,0.3044,1495.6573,0.205488,-384.424213,-384.414163,-384.413219,-384.459376,37.499,-2086.633714885,-2100.76835511,-2113.809247148,-1932.3418019651 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-gdb_113437,CCC1CC11CC(O)C1,4.30324,0.77773,0.73418,1.4929,87.03,-0.2554,0.0786,0.334,1648.1296,0.204764,-388.269489,-388.25972,-388.258775,-388.304309,37.237,-2150.4181222081,-2164.7297199711,-2177.7699845,-1996.2711638671 -gdb_113438,CCC1NC11CC(O)C1,4.63588,0.77572,0.73587,2.0353,83.54,-0.2373,0.0738,0.3111,1627.34,0.193336,-404.313953,-404.304294,-404.30335,-404.34879,36.496,-2029.7155110401,-2043.2069545401,-2055.654850573,-1881.956594319 -gdb_113439,CCC1NC11CN(C)C1,4.67473,0.80291,0.76031,1.0754,88.63,-0.2125,0.076,0.2885,1631.5678,0.205163,-384.422505,-384.412698,-384.411754,-384.457365,36.6,-2085.561929513,-2099.849054425,-2112.889946463,-1931.079881366 -gdb_113440,CCC1OC11CC(C)C1,3.45042,0.9119,0.83303,1.7264,86.65,-0.2525,0.0767,0.3293,1530.3665,0.204057,-388.27604,-388.266181,-388.265237,-388.311227,36.974,-2154.5289336671,-2168.78405562,-2181.824947658,-2000.612271129 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-gdb_113889,CCC1CC1NC(N)=O,2.75373,0.95421,0.82973,3.3436,79.81,-0.2399,0.055,0.2949,1491.6583,0.182558,-420.439358,-420.429291,-420.428347,-420.474949,37.114,-1959.8041058411,-1972.150345416,-1984.005245444,-1818.895704873 -gdb_113890,CCC1CC1OC(C)=O,2.86362,0.90245,0.82312,1.786,80.14,-0.2629,0.0164,0.2793,1536.6044,0.179798,-424.256207,-424.245766,-424.244822,-424.293823,36.547,-2005.7503148211,-2017.8624935391,-2029.717393567,-1866.472809744 -gdb_113891,CCC1CC1OC(N)=O,2.84122,0.9392,0.84819,2.26,76.03,-0.259,0.056,0.315,1470.2401,0.169825,-440.320253,-440.310314,-440.30937,-440.356284,36.04,-1897.3355848911,-1908.873592874,-1920.135496897,-1763.4408520161 -gdb_113892,CCC1CN1CC(C)=O,4.01045,0.73199,0.67759,2.8972,84.13,-0.2304,-0.0075,0.2229,1745.8869,0.191176,-404.340166,-404.329506,-404.328562,-404.37748,37.624,-2046.164404457,-2059.027711448,-2071.475607481,-1899.959827529 -gdb_113893,CCC1CN1CC(N)=O,4.19023,0.73759,0.67501,3.7475,80.63,-0.2296,0.0418,0.2714,1710.7515,0.181607,-420.415942,-420.405725,-420.404781,-420.452162,36.854,-1945.110355097,-1957.3624683221,-1969.2173683501,-1804.59665729 -gdb_113894,CCC1NC1CC(C)=O,4.02145,0.70636,0.64734,2.0714,83.88,-0.2375,-0.0083,0.2292,1814.473,0.191727,-404.352356,-404.341648,-404.340704,-404.389924,37.699,-2053.813739167,-2066.6469257261,-2079.094821759,-1907.768549525 -gdb_113895,CCC1NC1CC(N)=O,3.99409,0.74867,0.72385,4.1366,80.33,-0.2324,0.0378,0.2703,1651.6038,0.182632,-420.426196,-420.416167,-420.415223,-420.462331,36.539,-1951.5448323831,-1963.9149173,-1975.769817328,-1810.9777963111 -gdb_113896,CCC1[NH2+]C1CC([O-])=O,3.76308,0.78733,0.77097,6.0166,76.33,-0.25,0.0261,0.2761,1567.1099,0.170985,-440.307048,-440.297649,-440.296704,-440.342387,34.219,-1889.0493285461,-1900.9261913891,-1912.187467903,-1754.7203594431 -gdb_113897,CCC1OC1CC(C)=O,4.01422,0.71817,0.66222,3.4287,80.29,-0.2477,-0.0136,0.2341,1772.4446,0.178943,-424.234454,-424.223874,-424.22293,-424.271816,36.959,-1992.1001115441,-2004.1250665111,-2015.979966539,-1852.663219181 -gdb_113898,CCC1OC1CC(N)=O,4.01271,0.76686,0.73954,3.5729,76.58,-0.24,0.0311,0.2712,1609.6589,0.169606,-440.309039,-440.299009,-440.298065,-440.345413,36.008,-1890.2986989651,-1901.7796036291,-1913.041507652,-1756.6192016771 -gdb_113899,CCN1CC1CC(C)=O,2.84296,0.91775,0.7987,3.448,83.81,-0.2215,-0.0133,0.2082,1559.0595,0.191057,-404.341563,-404.330929,-404.329985,-404.379111,37.631,-2047.04103453,-2059.9206567551,-2072.368552788,-1900.9832947081 -gdb_113900,CCN1CC1CC(N)=O,2.86458,0.93202,0.81625,2.802,79.88,-0.2349,0.0333,0.2682,1489.133,0.18151,-420.412998,-420.40279,-420.401846,-420.449151,37.039,-1943.2629686011,-1955.520729407,-1967.375629435,-1802.707227691 -gdb_113901,C[NH2+]C1CC1CC([O-])=O,2.69627,1.1562,0.94209,6.4179,75.79,-0.2388,0.035,0.2738,1301.5478,0.171524,-440.301576,-440.292442,-440.291498,-440.335788,33.794,-1885.6155992981,-1897.6587520261,-1908.920656049,-1750.5794275521 -gdb_113902,COC1CC1CC(C)=O,3.68923,0.77766,0.69393,2.2586,80.3,-0.238,-0.0048,0.2333,1683.5025,0.178923,-424.222234,-424.211653,-424.210709,-424.259624,36.913,-1984.4319515641,-1996.456279022,-2008.31117905,-1845.012629453 -gdb_113903,COC1CC1CC(N)=O,3.83997,0.78337,0.70836,4.8765,76.82,-0.2336,0.0422,0.2758,1618.3944,0.169139,-440.292594,-440.282339,-440.281395,-440.328939,36.423,-1879.9793134601,-1891.3190285991,-1902.580932622,-1746.2816184111 -gdb_113904,COC1CC1NC(C)=O,2.71014,0.96822,0.80683,3.1207,78.87,-0.2255,0.0361,0.2616,1486.9574,0.168456,-440.290296,-440.279871,-440.278927,-440.327894,36.237,-1878.5372977781,-1889.770336387,-1901.03224041,-1745.6258715061 -gdb_113905,COC1CC1NC(N)=O,3.626,0.84177,0.72755,3.8934,74.84,-0.2279,0.0623,0.2903,1567.0705,0.158385,-456.352449,-456.342575,-456.341631,-456.388213,35.611,-1768.934693311,-1779.6243091261,-1790.2932171441,-1641.2497895 -gdb_113906,COC1CC1OC(C)=O,2.78896,1.03232,0.92019,2.3798,73.43,-0.2506,0.02,0.2706,1380.3332,0.155726,-460.165657,-460.155537,-460.154593,-460.202226,34.918,-1812.5961420221,-1823.1320181321,-1833.80092615,-1685.7765731221 -gdb_113907,COC1CC1OC(N)=O,2.86627,1.03086,0.92118,2.6944,69.58,-0.2482,0.0572,0.3053,1348.1857,0.145648,-476.229641,-476.219957,-476.219013,-476.265363,34.398,-1704.1425065341,-1714.0627963151,-1724.1387083281,-1583.168811478 -gdb_113908,NC(=O)CC1CC1CO,4.09326,0.71544,0.65179,2.6997,76.39,-0.237,0.0364,0.2734,1697.888,0.169596,-440.298121,-440.287719,-440.286775,-440.334902,36.856,-1883.447555703,-1894.695027019,-1905.956931042,-1750.0234545781 -gdb_113909,NC(=O)CC1NC1CO,4.04296,0.75243,0.72481,3.0487,72.7,-0.2387,0.0305,0.2692,1578.6148,0.15965,-456.346612,-456.336958,-456.336014,-456.382308,35.021,-1765.271923278,-1776.099591073,-1786.768499091,-1637.5443488551 -gdb_113910,NC(=O)CC1OC1CO,4.16089,0.7577,0.72835,2.0848,69.08,-0.2458,0.0239,0.2697,1557.3466,0.146435,-476.22826,-476.218568,-476.217624,-476.264208,34.593,-1703.275916605,-1713.1911863141,-1723.267098327,-1582.444038583 -gdb_113911,NC(=O)CN1CC1CO,3.16474,0.93423,0.79845,4.9209,73.03,-0.229,0.0442,0.2732,1440.2515,0.158357,-456.335863,-456.326028,-456.325083,-456.371621,35.429,-1758.526829037,-1769.240917703,-1779.909198212,-1630.838160172 -gdb_113912,NC(=O)NC1CC1CO,2.81308,0.96659,0.835,3.524,72.65,-0.2405,0.0521,0.2926,1420.1686,0.159159,-456.358775,-456.348896,-456.347952,-456.394313,35.854,-1772.904315245,-1783.590793515,-1794.259701533,-1645.0775944 -gdb_113913,NC(=O)OC1CC1CO,3.86356,0.81569,0.71634,3.5395,69.56,-0.2613,0.0538,0.315,1547.1945,0.146159,-476.238933,-476.229091,-476.228147,-476.275259,34.878,-1709.973320162,-1719.794463521,-1729.870375534,-1589.378640542 -gdb_113914,[NH3+]CC1CC1CC([O-])=O,2.61488,1.21412,0.99651,6.7048,75.02,-0.2374,0.0374,0.2747,1246.0875,0.172693,-440.302592,-440.29371,-440.292766,-440.336243,33.713,-1886.2531484421,-1898.4544334381,-1909.716337461,-1750.8649441471 -gdb_113915,[NH3+]CC1CN1CC([O-])=O,2.66632,1.25354,1.0224,7.0813,72.64,-0.229,0.0241,0.2531,1205.3685,0.160483,-456.332321,-456.323542,-456.322597,-456.365892,32.946,-1756.304192159,-1767.6809303291,-1778.349210838,-1627.243161111 -gdb_113916,[NH3+]CC1NC1CC([O-])=O,2.49206,1.28533,0.99411,6.0722,71.98,-0.2415,0.0334,0.2749,1218.7735,0.161543,-456.351161,-456.342494,-456.34155,-456.384708,32.634,-1768.126461719,-1779.5734808971,-1790.242388915,-1639.0503704551 -gdb_113917,[NH3+]CC1OC1CC([O-])=O,2.52316,1.28602,0.99606,5.303,68.18,-0.2481,0.0246,0.2727,1199.6754,0.148548,-476.232551,-476.223902,-476.222957,-476.266217,32.024,-1705.9685577241,-1716.5383193201,-1726.613603824,-1583.7047041641 -gdb_113918,CC(C)CC1CC1CO,3.41855,0.69502,0.63597,1.3313,90.05,-0.2567,0.0788,0.3354,1877.6161,0.227092,-389.479526,-389.468373,-389.467429,-389.516507,40.78,-2281.8756101271,-2297.0958409221,-2311.32272497,-2115.7137369631 -gdb_113919,CC(C)CC1NC1CO,3.41535,0.71164,0.67065,2.2567,86.32,-0.2455,0.0693,0.3148,1807.5794,0.216502,-405.526181,-405.515379,-405.514435,-405.563042,39.493,-2162.547871178,-2177.0991773791,-2190.733065422,-2002.6880709011 -gdb_113920,CC(C)CC1OC1CO,3.47002,0.72164,0.69106,2.0153,82.78,-0.2615,0.0789,0.3404,1761.9404,0.203453,-425.409357,-425.398608,-425.397664,-425.446142,38.913,-2101.5106982571,-2115.2067096911,-2128.2476017291,-1948.3407714291 -gdb_113921,CC(C)CN1CC1CO,2.75906,0.90034,0.80221,2.1465,86.84,-0.2164,0.0657,0.282,1583.6243,0.21526,-405.514565,-405.50363,-405.502686,-405.551043,39.843,-2155.258726634,-2169.7265741381,-2183.360462181,-1995.15859041 -gdb_113922,CC(C)OC1CC1CO,3.19307,0.79422,0.72335,1.2642,83.53,-0.2356,0.0821,0.3177,1682.8163,0.202755,-425.402082,-425.391187,-425.390243,-425.438998,39.414,-2096.9455702821,-2110.549965402,-2123.59085744,-1943.8578471331 -gdb_113923,CC(O)CC1CC1CO,3.56592,0.69744,0.6423,2.5209,82.94,-0.2529,0.0706,0.3235,1816.5147,0.203391,-425.405075,-425.394093,-425.393149,-425.442126,39.675,-2098.8237047191,-2112.373506556,-2125.414398594,-1945.820695285 -gdb_113924,CC(O)CC1NC1CO,3.33747,0.76473,0.75459,2.814,79.42,-0.247,0.0585,0.3055,1640.6129,0.193633,-441.45639,-441.446202,-441.445258,-441.492349,37.623,-1982.42015771,-1995.5790214401,-2008.026917473,-1835.1092824151 -gdb_113925,CC(O)CC1OC1CO,3.26092,0.7404,0.67575,2.5759,75.3,-0.2583,0.0605,0.3187,1718.4791,0.180156,-461.334593,-461.324191,-461.323247,-461.370966,37.613,-1918.2623825321,-1930.3984065921,-1942.25330662,-1777.948860096 -gdb_113926,CC(O)CN1CC1CO,2.54215,1.14821,0.98693,1.945,79.14,-0.2191,0.0589,0.278,1325.2327,0.193321,-441.440626,-441.430724,-441.42978,-441.475032,37.611,-1972.5281058341,-1985.8664371381,-1998.314333171,-1824.242709062 -gdb_113927,CCC1CC1CC(C)C,3.34448,0.69841,0.63894,0.1644,97.16,-0.2602,0.0877,0.3479,1944.7725,0.250468,-353.560256,-353.548863,-353.547919,-353.597462,42.087,-2468.867644546,-2485.7150061781,-2501.127882236,-2289.7320228071 -gdb_113928,CCC1CC1CC(C)O,3.64148,0.67063,0.62181,1.4264,90.31,-0.2549,0.0734,0.3283,1937.3266,0.226985,-389.487197,-389.476073,-389.475129,-389.524141,40.878,-2286.689231666,-2301.9276602221,-2316.15454427,-2120.5041406691 -gdb_113929,CCC1CC1OC(C)C,2.72374,0.89255,0.78229,1.071,90.49,-0.2289,0.0845,0.3134,1643.9254,0.226231,-389.482224,-389.471182,-389.470238,-389.518781,40.667,-2283.568629409,-2298.8585137031,-2313.085397751,-2117.140692429 -gdb_113930,CCC1CN1CC(C)O,3.82334,0.70764,0.6573,2.9539,87.72,-0.2346,0.0845,0.319,1837.7452,0.21581,-405.525783,-405.515097,-405.514153,-405.562113,39.295,-2162.298122596,-2176.9222198411,-2190.556107884,-2002.10511504 -gdb_113931,CCC1OC1CC(C)C,3.49238,0.71935,0.65757,1.5508,90.53,-0.256,0.0842,0.3402,1873.0119,0.226592,-389.488297,-389.477146,-389.476202,-389.525707,40.425,-2287.379491566,-2302.600977379,-2316.827861427,-2121.486819763 -gdb_113932,CCC1OC1CC(C)O,3.7864,0.70187,0.64881,1.3507,83.49,-0.2524,0.0714,0.3238,1841.6353,0.202957,-425.41532,-425.404385,-425.403441,-425.45234,39.326,-2105.2525344241,-2118.831829184,-2131.872721222,-1952.230072211 -gdb_113933,CCN1CC1CC(C)C,2.82754,0.8405,0.73238,1.1266,94.01,-0.2198,0.0833,0.3031,1724.8405,0.238739,-369.594161,-369.58307,-369.582126,-369.630543,41.137,-2341.539165847,-2357.6868549441,-2372.506734997,-2168.263850659 -gdb_113934,CCN1CC1CC(C)O,2.74005,0.91457,0.77893,1.5924,86.93,-0.2259,0.0763,0.3022,1604.5842,0.215458,-405.522447,-405.511688,-405.510743,-405.558523,39.772,-2160.204752572,-2174.7830416601,-2188.416302194,-1999.85235773 -gdb_113935,COC1CC1CC(C)C,3.35641,0.7463,0.67084,1.0815,90.67,-0.2419,0.0846,0.3265,1823.9748,0.226662,-389.47444,-389.463388,-389.462444,-389.511201,40.346,-2278.6840993531,-2293.9677085571,-2308.194592605,-2112.3841742091 -gdb_113936,COC1CC1CC(C)O,2.90278,0.81765,0.72548,0.9397,83.32,-0.235,0.0747,0.3097,1674.3147,0.203149,-425.400845,-425.39008,-425.389136,-425.437194,39.146,-2096.1693416491,-2109.8553129391,-2122.896204977,-1942.7258208971 -gdb_113937,COC1CC1OC(C)C,3.25272,0.82987,0.75128,1.6018,84.39,-0.2291,0.0813,0.3104,1658.8145,0.202043,-425.390333,-425.379496,-425.378551,-425.426988,39.061,-2089.5729670411,-2103.2137576831,-2116.254022212,-1936.321464043 -gdb_113938,CCC1CC1CC1CC1,3.87779,0.69114,0.66676,0.1876,93.59,-0.2584,0.0897,0.3482,1856.2811,0.228694,-352.335314,-352.325085,-352.324141,-352.371503,38.24,-2328.057134982,-2343.8578116021,-2358.08469565,-2161.6542983621 -gdb_113939,CCC1CC1CC1CO1,4.82472,0.65455,0.62051,1.6985,87.32,-0.2579,0.0924,0.3504,1882.7841,0.204762,-388.259165,-388.249173,-388.248229,-388.295224,36.486,-2143.9397192921,-2158.1113825481,-2171.152274586,-1990.5702446021 -gdb_113940,CCC1CC1CN1CC1,4.03074,0.7156,0.6859,0.9897,90.8,-0.229,0.0867,0.3157,1785.5019,0.217015,-368.369202,-368.359199,-368.358255,-368.404962,37.144,-2200.71798863,-2215.7713020311,-2229.405190074,-2040.4233246161 -gdb_113941,CCC1CC1OC1CC1,3.52297,0.80526,0.7638,0.9209,86.91,-0.234,0.0835,0.3175,1647.9789,0.204244,-388.252882,-388.242974,-388.24203,-388.288738,36.845,-2139.997080245,-2154.2214542571,-2167.262346295,-1986.5002212281 -gdb_113942,CCC1CN1CC1CN1,4.77685,0.74584,0.70922,2.8712,87,-0.2308,0.0852,0.316,1698.6994,0.20599,-384.410755,-384.400917,-384.399973,-384.446526,36.125,-2078.188698763,-2092.4563708961,-2105.497262934,-1924.278311315 -gdb_113943,CCC1CN1CC1CO1,4.3163,0.70659,0.67568,2.1208,83.23,-0.2296,0.0851,0.3146,1753.6791,0.192902,-404.292102,-404.282286,-404.281342,-404.327942,35.548,-2016.003811881,-2029.3967364681,-2041.844632501,-1868.874286687 -gdb_113944,CCC1OC1CC1CC1,3.72254,0.74357,0.73235,1.6414,86.64,-0.2544,0.0956,0.3501,1717.4207,0.204649,-388.263567,-388.253584,-388.25264,-388.299656,36.631,-2146.7020139101,-2160.879324747,-2173.920216785,-1993.35136449 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-gdb_114057,CC12CC1(O)C(CO)C2,2.58975,1.19919,1.03011,1.1173,79.33,-0.2389,0.0756,0.3145,1268.8261,0.180702,-424.193344,-424.183577,-424.182633,-424.2276,36.86,-1966.3032165541,-1978.8383363381,-1990.6932363661,-1824.917281237 -gdb_114058,CC12CC1(O)C(CO)O2,2.48154,1.3317,1.09979,2.9563,72,-0.2321,0.0636,0.2957,1180.4822,0.157039,-460.116106,-460.106813,-460.105868,-460.14988,35.064,-1781.5024435631,-1792.557269616,-1803.225550125,-1652.928987008 -gdb_114059,CC12CC1(O)CC2CO,2.60748,1.18612,1.00721,0.5427,79.34,-0.2396,0.0764,0.316,1275.2421,0.180797,-424.192093,-424.182375,-424.181431,-424.226205,36.844,-1965.5182027951,-1978.08407052,-1989.938970548,-1824.041906182 -gdb_114060,CCC1CC2(C)CC12C,2.67407,1.12312,0.94323,0.296,93.72,-0.2329,0.0832,0.3161,1426.6829,0.227605,-352.348742,-352.338393,-352.337449,-352.383502,39.456,-2336.4833258341,-2352.2087013741,-2366.435585422,-2169.1837788531 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-gdb_114065,CCC1OC2(C)CC12C,2.58115,1.21901,0.9923,1.5981,86.72,-0.2228,0.0854,0.3082,1348.6321,0.203471,-388.27187,-388.261754,-388.260809,-388.306453,38.066,-2151.912221137,-2166.006073277,-2179.046337806,-1997.616543163 -gdb_114066,CCC1OC2(C)CC12O,2.66045,1.2174,0.99667,1.9253,79.61,-0.2234,0.0739,0.2973,1303.9483,0.179808,-424.193503,-424.183672,-424.182728,-424.227849,36.921,-1966.4029904851,-1978.897949693,-1990.752849721,-1825.073530978 -gdb_114067,CCN1CC2(O)CC12C,2.79629,1.18715,1.00121,1.7526,83.65,-0.2018,0.0775,0.2792,1306.9649,0.191996,-404.305867,-404.295951,-404.295007,-404.340163,37.556,-2024.641473266,-2037.9716469531,-2050.419542986,-1876.543074176 -gdb_114068,COC1CC2(C)CC12C,2.74901,1.19572,0.99602,1.0535,87.39,-0.2362,0.0845,0.3207,1334.4543,0.203753,-388.266728,-388.256635,-388.255691,-388.301293,37.765,-2148.6855698591,-2162.793854706,-2175.834746744,-1994.3785967231 -gdb_114069,COC1CC2(C)CC12O,2.85601,1.19129,1.00128,0.7347,80.07,-0.2422,0.0853,0.3274,1291.0226,0.180244,-424.190109,-424.180329,-424.179385,-424.224379,36.558,-1964.2732249391,-1976.800187106,-1988.655087134,-1822.8960747481 -gdb_114070,COC1CC2(C)NC12C,2.82332,1.20209,0.99004,2.2541,84.17,-0.2161,0.0734,0.2894,1318.3402,0.192265,-404.305225,-404.295295,-404.294351,-404.339627,37.023,-2024.2386124881,-2037.5600010491,-2050.007897082,-1876.206729352 -gdb_114071,COC1CC2(C)OC12C,2.87518,1.21477,0.99104,2.5711,80.23,-0.2382,0.082,0.3203,1299.1748,0.179253,-424.193298,-424.18337,-424.182426,-424.227807,36.511,-1966.2743511401,-1978.7084419751,-1990.563342003,-1825.0471756001 -gdb_114072,COC1CC2(O)CC12C,2.79718,1.20637,1.00761,1.1047,79.94,-0.2406,0.0787,0.3193,1277.0295,0.180163,-424.189029,-424.179203,-424.178259,-424.223363,36.606,-1963.5955152191,-1976.093611972,-1987.9485120001,-1822.258525604 -gdb_114073,COC1CC2(O)CC12O,2.83119,1.21387,1.00779,1.198,72.6,-0.2256,0.0713,0.2969,1236,0.156266,-460.109523,-460.099847,-460.098903,-460.144022,35.546,-1777.3715518161,-1788.186041922,-1798.85494994,-1649.253039286 -gdb_114074,OCC1CC2(O)CC12O,2.80857,1.14386,0.95778,1.3004,72.04,-0.2288,0.0692,0.2981,1264.6685,0.1571,-460.11395,-460.104453,-460.103509,-460.147977,35.719,-1780.1495341591,-1791.0763483761,-1801.745256394,-1651.734837381 -gdb_114075,CC12CC(C1)C(CO)C2,3.21205,1.11659,0.99634,1.2561,85.64,-0.261,0.079,0.34,1307.9122,0.207017,-388.284594,-388.275742,-388.274798,-388.317761,35.183,-2159.8966456531,-2174.7836691691,-2187.824561207,-2004.7124149351 -gdb_114076,CC12CC(C1)C(CO)O2,3.02047,1.27544,1.08672,2.7961,78.43,-0.2412,0.0775,0.3187,1198.319,0.183147,-424.210872,-424.202454,-424.20151,-424.243654,33.55,-1977.3021943061,-1990.6838237311,-2002.538723759,-1834.9913107231 -gdb_114077,CC12CC(O1)C(CO)C2,3.32474,1.1521,1.03595,0.4905,78.24,-0.2408,0.0786,0.3194,1245.0273,0.182751,-424.210426,-424.201727,-424.200783,-424.243535,33.951,-1977.0223252921,-1990.227624688,-2002.0825247161,-1834.916637152 -gdb_114078,CCC1CC2(C)CC1C2,3.18321,1.09967,0.98499,0.058,92.75,-0.2846,0.0863,0.3709,1375.6225,0.230404,-352.363924,-352.35485,-352.353906,-352.397233,36.472,-2346.010167472,-2362.5356169871,-2376.762501035,-2177.8001049321 -gdb_114079,CCC1CC2(C)CC1O2,3.30716,1.12926,1.01999,1.5236,85.39,-0.2393,0.0892,0.3285,1315.4022,0.206137,-388.289567,-388.280647,-388.279702,-388.322814,35.232,-2163.01724791,-2177.8616008141,-2190.901865343,-2007.8832179121 -gdb_114080,CCC1CC2(O)CC1C2,3.26497,1.10235,0.98958,1.3621,85.11,-0.2503,0.0785,0.3288,1320.8902,0.206876,-388.289988,-388.281187,-388.280243,-388.323068,35.315,-2163.281429199,-2178.2004556741,-2191.241347712,-2008.042605198 -gdb_114081,CCC1CC2(O)CN1C2,3.78855,1.0953,1.01717,0.7648,81.64,-0.2254,0.0674,0.2928,1276.9024,0.195541,-404.319284,-404.310726,-404.309782,-404.352142,34.299,-2033.060761519,-2047.2430924281,-2059.690988461,-1884.0600044871 -gdb_114082,CCC1OC2(C)CC1C2,3.02939,1.23361,1.06385,1.3392,85.97,-0.2328,0.0904,0.3231,1273.5,0.20601,-388.288764,-388.279884,-388.27894,-388.321988,35.263,-2162.5133581831,-2177.382811447,-2190.423703485,-2007.364895478 -gdb_114083,COC1CC2(C)CC1C2,3.33342,1.15689,1.04343,0.9926,86.32,-0.244,0.0884,0.3324,1284.8905,0.20653,-388.281353,-388.27255,-388.271606,-388.314426,34.804,-2157.8628889841,-2172.7806604411,-2185.821552479,-2002.6196724201 -gdb_114084,COC1CC2(C)CC1O2,3.51302,1.16855,1.0625,2.498,78.98,-0.2365,0.0877,0.3242,1240.7002,0.18202,-424.202615,-424.193914,-424.19297,-424.23573,33.648,-1972.1208524931,-1985.324896871,-1997.179796899,-1830.0189294071 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-gdb_114105,COC1CC2(C)COC12,3.16127,1.18955,1.0103,2.7428,79.25,-0.2394,0.0644,0.3039,1272.6161,0.181163,-424.180264,-424.171052,-424.170108,-424.214501,34.129,-1958.0953988341,-1970.978786113,-1982.833686141,-1816.697540846 -gdb_114106,COC1CC2(C)OCC12,3.28646,1.18317,1.02749,2.1223,79.01,-0.2358,0.0753,0.3111,1257.3434,0.181192,-424.1881,-424.178958,-424.178014,-424.222031,34.275,-1963.0125593581,-1975.9398722671,-1987.794772295,-1821.4226836161 -gdb_114107,COC1CC2(O)CCC12,3.1106,1.18273,1.01025,1.7157,78.94,-0.2379,0.0727,0.3106,1260.1735,0.181361,-424.188281,-424.179068,-424.178124,-424.222299,34.841,-1963.1261384871,-1976.008898257,-1987.8637982851,-1821.5908560281 -gdb_114108,COC1CC2(O)COC12,3.22189,1.19922,1.01898,3.2179,72.06,-0.2416,0.0547,0.2963,1218.6008,0.157299,-460.103932,-460.094871,-460.093927,-460.138131,33.151,-1773.8631489971,-1785.0635571381,-1795.7324651561,-1645.556383767 -gdb_114109,OCC1CC2(O)CCC12,3.03056,1.11722,0.95451,1.7748,78.36,-0.2434,0.0744,0.3178,1296.1103,0.181717,-424.190484,-424.18117,-424.180226,-424.224857,35.283,-1964.5085408141,-1977.3279221751,-1989.182822203,-1823.19602405 -gdb_114110,OCC1CC2(O)COC12,3.16168,1.16551,0.99302,1.2923,71.1,-0.243,0.0599,0.3029,1221.89,0.158174,-460.114573,-460.105666,-460.104722,-460.148465,33.336,-1780.5404722661,-1791.8375167931,-1802.506424811,-1652.0410617731 -gdb_114111,CCC12CC(CO)C1N2,3.96241,0.86965,0.80245,1.2317,82.83,-0.2455,0.0733,0.3188,1520.3447,0.19387,-404.307172,-404.297475,-404.296531,-404.342008,36.075,-2025.460372511,-2038.9279706691,-2051.375866702,-1877.7008282811 -gdb_114112,CCC12CC(CO)C1O2,4.04877,0.88208,0.82351,0.6713,79.12,-0.2448,0.0775,0.3223,1484.055,0.180838,-424.190241,-424.180568,-424.179624,-424.225128,35.608,-1964.3560561271,-1976.9501617571,-1988.805061785,-1823.3660789891 -gdb_114113,CCC12CC(OC)C1N2,4.15559,0.90131,0.83987,2.3213,83.36,-0.2419,0.0838,0.3257,1488.8527,0.193588,-404.304699,-404.295081,-404.294136,-404.339405,35.585,-2023.9085427541,-2037.4257141231,-2049.872982647,-1876.0674223541 -gdb_114114,CCC12CC(OC)C1O2,4.35801,0.89273,0.83496,2.6501,79.91,-0.2437,0.0799,0.3236,1483.2098,0.18028,-424.182539,-424.172908,-424.171964,-424.217376,35.191,-1959.5229818091,-1972.1434428171,-1983.998342845,-1818.5016292211 -gdb_114115,CCC12CC1C(C2)OC,3.43678,0.93433,0.83938,0.8177,87.21,-0.2362,0.0893,0.3256,1508.2054,0.20445,-388.258407,-388.248616,-388.247671,-388.293315,36.62,-2143.46406747,-2157.7618600351,-2170.802124564,-1989.3723299211 -gdb_114116,CCC12CC1C(CO)C2,3.84501,0.86217,0.79118,1.1118,86.39,-0.2422,0.0791,0.3213,1552.001,0.20522,-388.262607,-388.252797,-388.251853,-388.297397,36.955,-2146.0996052701,-2160.3854751641,-2173.426367202,-1991.9338216591 -gdb_114117,CCC12CC1C(CO)O2,3.32175,1.01044,0.88074,2.6394,79,-0.2391,0.0672,0.3063,1401.0629,0.181519,-424.187045,-424.177673,-424.176729,-424.221491,35.202,-1962.3505373631,-1975.1335232021,-1986.9884232301,-1821.0838287561 -gdb_114118,CCC12CN1C(CO)C2,4.5977,0.87285,0.82228,2.6872,82.33,-0.2361,0.0683,0.3044,1488.1811,0.193912,-404.304838,-404.295293,-404.294349,-404.339406,35.899,-2023.9957665051,-2037.5587460311,-2050.006642064,-1876.068049863 -gdb_114119,CCC1CC2(CC)CC12,3.75826,0.86048,0.78914,0.2713,93.51,-0.2403,0.0871,0.3274,1617.4612,0.22861,-352.342268,-352.332243,-352.331299,-352.377194,38.242,-2332.420832568,-2348.3495210241,-2362.576405072,-2165.225452081 -gdb_114120,CCC1CC2(CC)OC12,3.97842,0.87664,0.81837,1.6932,86.28,-0.2422,0.0862,0.3284,1552.7155,0.204263,-388.269934,-388.260057,-388.259113,-388.304924,36.875,-2150.697363713,-2164.9411905041,-2177.982082542,-1996.6570819021 -gdb_114121,CCC1CC2(CC12)OC,4.05055,0.88657,0.81863,0.8721,86.55,-0.239,0.0894,0.3283,1528.7143,0.20454,-388.255281,-388.245458,-388.244513,-388.290096,36.749,-2141.5024743361,-2155.7801866131,-2168.820451142,-1987.3523784501 -gdb_114122,CCC1CC2(CO)CC12,3.88033,0.85259,0.78457,1.5756,86.18,-0.2463,0.0782,0.3246,1563.4161,0.205321,-388.2637,-388.253918,-388.252974,-388.298526,36.885,-2146.785472607,-2161.0889127531,-2174.129804791,-1992.6422793201 -gdb_114123,CCC1CC2(CO)CN12,4.62838,0.85713,0.80853,2.3123,82.37,-0.2307,0.0571,0.2878,1508.3497,0.193591,-404.301799,-404.292072,-404.291128,-404.336739,36.158,-2022.0887666541,-2035.5375395421,-2047.985435575,-1874.3944833601 -gdb_114124,CCC1CC2(CO)NC12,4.09991,0.85965,0.801,2.9004,83.58,-0.2228,0.0641,0.2869,1530.5161,0.193563,-404.301656,-404.291927,-404.290983,-404.336484,36.245,-2021.999032867,-2035.4465507371,-2047.89444677,-1874.2344685651 -gdb_114125,CCC1CC2(CO)OC12,4.14739,0.86784,0.81604,1.8356,78.94,-0.2545,0.072,0.3265,1498.5919,0.181185,-424.190315,-424.18079,-424.179846,-424.225072,35.32,-1964.4024917931,-1977.0894687551,-1988.944368783,-1823.3309384851 -gdb_114126,CCC1OC2(CC)CC12,3.32128,0.98795,0.86532,1.394,86.53,-0.2275,0.0832,0.3107,1479.3533,0.204346,-388.265753,-388.255923,-388.254978,-388.300622,36.904,-2148.0737485841,-2162.347068298,-2175.387332827,-1993.957538184 -gdb_114127,CCC1OC2(CO)CC12,4.57734,0.88665,0.81862,1.191,79.02,-0.2331,0.0689,0.302,1474.5353,0.181152,-424.184192,-424.174662,-424.173718,-424.218826,35.496,-1960.5602541861,-1973.244093603,-1985.098993631,-1819.411517271 -gdb_114128,CCN1CC2(CC12)OC,4.27241,0.91354,0.83993,1.6376,83.96,-0.2039,0.0896,0.2935,1479.1618,0.192466,-404.287463,-404.27775,-404.276806,-404.322186,35.993,-2013.09279763,-2026.5503556441,-2038.998251677,-1865.262344883 -gdb_114129,COC12CC1C(CO)C2,4.13058,0.89102,0.8224,1.7564,79.46,-0.24,0.0775,0.3175,1461.4429,0.181184,-424.175533,-424.165946,-424.165001,-424.210188,35.44,-1955.126653755,-1967.7747251591,-1979.628997678,-1813.9910945291 -gdb_114130,COC1CC2(CC12)OC,4.33808,0.92212,0.85789,1.3141,80.09,-0.238,0.0863,0.3243,1434.1483,0.180721,-424.172538,-424.162997,-424.162053,-424.20714,35.01,-1953.2472643,-1965.9242011181,-1977.779101146,-1812.0784470971 -gdb_114131,COC1CC2(CO)CC12,4.16309,0.88381,0.81956,0.8642,79.74,-0.2442,0.076,0.3202,1469.1855,0.181527,-424.181321,-424.171822,-424.170878,-424.215924,35.137,-1958.7586758471,-1971.4619680431,-1983.316868071,-1817.5904861531 -gdb_114132,COC1CC2(CO)NC12,4.36835,0.88149,0.82089,1.4926,76.54,-0.2342,0.0646,0.2988,1452.8509,0.1699,-440.216966,-440.207567,-440.206623,-440.251518,34.426,-1832.5220628081,-1844.398925651,-1855.660829674,-1697.699244122 -gdb_114133,COC1CC2(CO)OC12,4.53742,0.88539,0.8325,2.1225,72.59,-0.2514,0.0674,0.3187,1428.1149,0.157201,-460.102835,-460.093552,-460.092608,-460.137445,33.642,-1773.1747716241,-1784.235872767,-1794.904780785,-1645.125912593 -gdb_114134,OCC1CC2(CO)CC12,4.75735,0.82302,0.77002,2.0483,78.6,-0.2431,0.0679,0.311,1509.0607,0.182188,-424.182935,-424.173449,-424.172505,-424.217392,35.543,-1959.7714753731,-1972.482925186,-1984.337825214,-1818.5116693651 -gdb_114135,OCC1CC2(CO)CN12,4.70394,0.86654,0.81689,1.8606,75.07,-0.2445,0.0532,0.2977,1433.0442,0.170615,-440.224281,-440.215006,-440.214062,-440.258682,34.544,-1837.1122911431,-1849.0669651021,-1860.328869125,-1702.1947185981 -gdb_114136,OCC1CC2(CO)NC12,4.95451,0.8478,0.79309,3.7712,75.53,-0.2185,0.0573,0.2757,1460.6181,0.170528,-440.225201,-440.215726,-440.214782,-440.259654,34.935,-1837.6895994231,-1849.5187715821,-1860.780675605,-1702.804657346 -gdb_114137,OCC1CC2(CO)OC12,4.22134,0.86627,0.81424,1.1474,71.48,-0.252,0.0647,0.3167,1436.0505,0.157883,-460.110598,-460.10132,-460.100376,-460.145162,34.042,-1778.0461239911,-1789.110362679,-1799.779270697,-1649.9683995461 -gdb_114138,OCC1OC2(CO)CC12,4.61875,0.89854,0.82923,1.974,71.52,-0.2444,0.0591,0.3034,1397.8172,0.158224,-460.105284,-460.096186,-460.095242,-460.139521,33.848,-1774.7115411651,-1785.888731473,-1796.557639491,-1646.428621277 -gdb_114139,CCC1CC2(CC12)C#C,4.54032,0.89304,0.81814,0.9567,91.49,-0.2282,0.0419,0.2702,1473.509,0.181344,-349.90227,-349.892988,-349.892044,-349.936139,35.776,-2057.003367414,-2069.8440840811,-2081.698984109,-1915.8866334581 -gdb_114140,CCC1CC2(CC12)C#N,4.55637,0.89467,0.81987,4.5707,85.36,-0.2666,0.0212,0.2878,1442.8062,0.171371,-366.010326,-366.001455,-366.000511,-366.044005,33.462,-1976.2053085741,-1988.4147511871,-1999.67665521,-1841.3467218751 -gdb_114141,CCC1CC2(CN12)C#C,4.78136,0.92659,0.87351,1.6622,87.78,-0.2307,0.0221,0.2528,1397.6654,0.169648,-365.938905,-365.929785,-365.928841,-365.97267,34.873,-1931.387988285,-1943.4411811571,-1954.70308518,-1796.5833673601 -gdb_114142,CCC1CC2(CN12)C#N,4.77136,0.92995,0.87534,4.845,81.67,-0.2575,0.0006,0.2581,1367.6516,0.159478,-382.044552,-382.035812,-382.034868,-382.078136,32.697,-1849.0782602641,-1860.4807263031,-1871.149634321,-1720.5374341771 -gdb_114143,CCC1CC2(NC12)C#C,4.88041,0.8942,0.82552,1.2707,88.5,-0.2213,0.0324,0.2536,1447.4338,0.169981,-365.941577,-365.932457,-365.931513,-365.975316,34.919,-1933.064692333,-1945.1178852051,-1956.379789228,-1798.2437561741 -gdb_114144,CCC1CC2(NC12)C#N,4.88587,0.89574,0.82694,3.6562,82.49,-0.2508,0.0108,0.2616,1417.5781,0.159826,-382.047297,-382.038561,-382.037617,-382.080865,32.712,-1850.800772469,-1862.2057485441,-1872.874656562,-1722.2499062381 -gdb_114145,CCC1CC2(OC12)C#C,5.04007,0.89703,0.83041,1.8317,84.24,-0.2422,0.0205,0.2627,1427.397,0.157059,-385.823404,-385.814387,-385.813443,-385.857119,34.164,-1871.181009771,-1882.4102833261,-1893.079191344,-1743.0825775291 -gdb_114146,CCC1CC2(OC12)C#N,5.05614,0.89784,0.83144,4.4929,78.34,-0.2761,-0.0026,0.2736,1398.4072,0.146804,-401.927399,-401.918741,-401.917796,-401.960953,32.059,-1787.834636882,-1798.4000059151,-1808.475290419,-1666.0125496581 -gdb_114147,CCC1NC2(CC12)C#N,4.31364,0.94562,0.85235,4.024,82.28,-0.2363,0.0078,0.2441,1386.4211,0.159732,-382.0439,-382.035155,-382.034211,-382.077498,32.904,-1848.669124396,-1860.06845289,-1870.737360908,-1720.137083435 -gdb_114148,CCC1OC2(CC12)C#C,4.19622,0.98505,0.87952,1.7994,84.48,-0.2292,0.0194,0.2487,1368.5624,0.157116,-385.819537,-385.81055,-385.809605,-385.853188,34.23,-1868.7544324681,-1880.002531293,-1890.670811802,-1740.61583965 -gdb_114149,CCC1OC2(CC12)C#N,4.2276,0.98511,0.88089,4.8268,78.46,-0.2592,-0.0032,0.256,1340.6853,0.146894,-401.924194,-401.915571,-401.914627,-401.957698,32.087,-1785.8234705371,-1796.410802385,-1806.486714398,-1663.970007863 -gdb_114150,CCN1CC2(CC12)C#N,4.66926,0.93104,0.84634,4.5639,82.92,-0.2306,0.017,0.2476,1389.2875,0.159274,-382.042318,-382.033568,-382.032624,-382.075919,32.678,-1847.6764051581,-1859.0725961071,-1869.741504125,-1719.146246724 -gdb_114151,COC1CC2(CC12)C#C,4.918,0.9279,0.85543,1.0662,84.8,-0.2335,0.0377,0.2713,1382.2917,0.157472,-385.81949,-385.810471,-385.809527,-385.853233,34.033,-1868.724939545,-1879.9529580821,-1890.6218661,-1740.644077555 -gdb_114152,COC1CC2(CC12)C#N,4.94576,0.9294,0.85722,4.261,78.77,-0.265,0.0172,0.2822,1352.1152,0.147437,-401.927041,-401.91842,-401.917476,-401.960594,31.771,-1787.60998866,-1798.1985755261,-1808.274487539,-1665.7872739271 -gdb_114153,COC1CC2(NC12)C#C,5.19142,0.92203,0.85349,1.7866,81.82,-0.2252,0.0283,0.2534,1369.7449,0.145905,-401.854463,-401.845567,-401.844623,-401.888147,33.252,-1742.0666404581,-1752.482662349,-1762.558574362,-1620.3261294041 -gdb_114154,COC1CC2(NC12)C#N,5.20926,0.92351,0.85532,3.5057,75.94,-0.255,0.0066,0.2617,1340.0538,0.135712,-417.95971,-417.951189,-417.950245,-417.993216,31.086,-1659.505908837,-1669.2680663501,-1678.750982358,-1544.031075148 -gdb_114155,COC1CC2(OC12)C#C,5.40634,0.92283,0.85623,2.7137,77.58,-0.2462,0.0162,0.2624,1352.4664,0.132961,-421.735593,-421.726779,-421.725835,-421.769279,32.517,-1679.7455841231,-1689.324509008,-1698.807425016,-1564.7438922201 -gdb_114156,COC1CC2(OC12)C#N,5.43333,0.92362,0.85765,4.6618,71.81,-0.2729,-0.0071,0.2658,1323.628,0.122676,-437.83906,-437.830594,-437.82965,-437.872594,30.443,-1596.0678864821,-1604.9760042461,-1613.865924249,-1487.348187178 -gdb_114157,OCC1CC2(CC12)C#C,4.6554,0.89709,0.82171,1.9036,84.25,-0.2296,0.0397,0.2694,1408.1827,0.157939,-385.822349,-385.813292,-385.812347,-385.856098,34.469,-1870.518987776,-1881.7231609711,-1892.39144148,-1742.44189084 -gdb_114158,OCC1CC2(CC12)C#N,4.66905,0.89986,0.82437,5.3524,78.18,-0.2684,0.0189,0.2873,1376.4316,0.147945,-401.930204,-401.921558,-401.920613,-401.96376,32.158,-1789.5947996271,-1800.167698768,-1810.242983272,-1667.7739674211 -gdb_114159,OCC1CC2(CN12)C#C,4.86416,0.93338,0.87993,2.1199,80.27,-0.2415,0.0115,0.253,1330.9835,0.146517,-401.859908,-401.851147,-401.850203,-401.89334,33.363,-1745.4834269631,-1755.9841625691,-1766.060074582,-1623.5847836411 -gdb_114160,OCC1CC2(CN12)C#N,4.87499,0.9313,0.87798,3.5569,74.22,-0.2688,-0.0095,0.2593,1306.2168,0.136234,-417.964581,-417.956163,-417.955218,-417.997883,31.268,-1662.5625051761,-1672.3892961161,-1681.871584615,-1546.9596596511 -gdb_114161,OCC1CC2(NC12)C#C,5.00455,0.89174,0.82441,1.8486,80.82,-0.2246,0.0263,0.2509,1386.4034,0.146678,-401.862025,-401.853141,-401.852196,-401.895622,33.636,-1746.8118635161,-1757.2354155151,-1767.310700019,-1625.0167591791 -gdb_114162,OCC1CC2(NC12)C#N,5.02257,0.892,0.825,2.1463,74.94,-0.2518,0.0047,0.2565,1357.8425,0.13646,-417.967095,-417.958568,-417.957624,-418.00055,31.475,-1664.140062802,-1673.898455261,-1683.381371269,-1548.6332261541 -gdb_114163,OCC1CC2(OC12)C#C,5.16027,0.90359,0.83599,1.1346,76.92,-0.2443,0.019,0.2633,1359.8675,0.133561,-421.743552,-421.734714,-421.73377,-421.777223,32.917,-1684.7399282541,-1694.3037929231,-1703.786708931,-1569.728823716 -gdb_114164,OCC1CC2(OC12)C#N,5.16977,0.90597,0.83834,4.6392,71.08,-0.2785,-0.0043,0.2742,1329.3954,0.123298,-437.84732,-437.838845,-437.837901,-437.880822,30.805,-1601.2511108221,-1610.153581005,-1619.043501008,-1492.51133123 -gdb_114165,OCC1NC2(CC12)C#N,4.33766,0.96618,0.87103,2.6962,74.7,-0.2479,-0.0016,0.2463,1304.9168,0.136901,-417.965149,-417.956853,-417.955909,-417.998378,31.152,-1662.918930288,-1672.822277326,-1682.305193334,-1547.2702766061 -gdb_114166,OCC1OC2(CC12)C#C,4.24045,1.00001,0.89186,2.4425,76.91,-0.2383,0.0093,0.2476,1296.1453,0.134144,-421.740381,-421.731823,-421.730879,-421.77366,32.574,-1682.7500972151,-1692.4896644041,-1701.972580412,-1567.493009149 -gdb_114167,OCC1OC2(CC12)C#N,4.28775,0.99577,0.88969,3.836,70.97,-0.2696,-0.0133,0.2563,1272.2915,0.123847,-437.844099,-437.835882,-437.834938,-437.877243,30.495,-1599.2299043331,-1608.2942718381,-1617.184191841,-1490.2654765191 -gdb_114168,CCC1CC2(CC12)C=O,3.72848,0.94096,0.82318,3.2798,85.53,-0.2424,-0.016,0.2264,1452.695,0.181704,-387.084408,-387.075251,-387.074306,-387.118517,34.323,-2034.6207488931,-2047.5392766761,-2059.393549195,-1893.3985934251 -gdb_114169,CCC1CC2(CN12)C=O,4.4653,0.93214,0.86276,3.0457,81.41,-0.2438,-0.0305,0.2133,1395.3419,0.169935,-403.120062,-403.111026,-403.110082,-403.15407,33.553,-1908.3897834351,-1920.4950595541,-1931.756963577,-1773.4816235251 -gdb_114170,CCC1CC2(NC12)C=O,4.00962,0.93227,0.82564,2.8933,83.07,-0.2439,-0.0272,0.2167,1433.7878,0.170126,-403.122571,-403.11356,-403.112616,-403.156554,33.551,-1909.964203516,-1922.0851673601,-1933.347071383,-1775.0403558811 -gdb_114171,CCC1CC2(OC12)C=O,4.17131,0.92967,0.82836,2.8042,78.34,-0.2583,-0.0379,0.2204,1416.6956,0.157245,-423.004383,-422.995421,-422.994477,-423.038384,32.927,-1848.0711083191,-1859.3342673601,-1870.0031753781,-1719.8961199791 -gdb_114172,CCC1OC2(CC12)C=O,3.47679,1.04938,0.88832,4.2765,78.66,-0.2451,-0.026,0.2191,1346.1113,0.157411,-422.999274,-422.990398,-422.989454,-423.033146,32.865,-1844.8651648381,-1856.1822896531,-1866.851197671,-1716.609227837 -gdb_114173,COC1CC2(CC12)C=O,4.03203,0.9743,0.85926,2.4621,78.74,-0.2461,-0.0204,0.2256,1362.9248,0.157798,-423.00123,-422.99231,-422.991366,-423.035228,32.632,-1846.0925724421,-1857.3820868611,-1868.050994879,-1717.915701575 -gdb_114174,COC1CC2(NC12)C=O,4.23346,0.96257,0.85473,2.2087,76.31,-0.2494,-0.0311,0.2183,1353.9991,0.146072,-439.035314,-439.026515,-439.025571,-439.069259,31.906,-1718.8764178541,-1729.3526806091,-1739.428592622,-1597.0436629771 -gdb_114175,COC1CC2(OC12)C=O,4.42622,0.95722,0.85474,2.6007,71.63,-0.2586,-0.0418,0.2169,1340.3465,0.133146,-458.916479,-458.907713,-458.906769,-458.950484,31.298,-1656.5773243341,-1666.185742142,-1675.66865815,-1541.51978413 -gdb_114176,OCC1CC2(CC12)C=O,3.81648,0.94463,0.82664,4.389,78.34,-0.2434,-0.0171,0.2263,1387.9933,0.158254,-423.004156,-422.995207,-422.994263,-423.038167,33.038,-1847.9286637761,-1859.1999804341,-1869.868888452,-1719.759950526 -gdb_114177,OCC1CC2(CN12)C=O,4.55125,0.93563,0.86626,2.1785,73.91,-0.2527,-0.0386,0.2141,1330.7106,0.146727,-439.040573,-439.031865,-439.030921,-439.074308,32.109,-1722.1764876851,-1732.7098537591,-1742.785765772,-1600.2119559181 -gdb_114178,OCC1CC2(NC12)C=O,4.10264,0.92874,0.82406,2.1866,75.59,-0.2451,-0.0329,0.2122,1373.3336,0.146824,-439.042751,-439.03399,-439.033046,-439.076559,32.26,-1723.5432022871,-1734.043310384,-1744.119222397,-1601.6244786771 -gdb_114179,OCC1CC2(OC12)C=O,4.26438,0.93565,0.83335,3.3587,71.05,-0.2592,-0.0393,0.2199,1349.8182,0.133762,-458.924165,-458.915395,-458.91445,-458.9581,31.663,-1661.4003585081,-1671.00626628,-1680.488554779,-1546.298892674 -gdb_114180,OCC1OC2(CC12)C=O,3.51248,1.06554,0.90032,4.1276,71.17,-0.2531,-0.0334,0.2197,1274.9907,0.134362,-458.919746,-458.911279,-458.910335,-458.95328,31.255,-1658.6273962371,-1668.423439236,-1677.906355244,-1543.274299294 -gdb_114181,CCC1CC2(CC2)C1=O,3.37009,1.07851,0.91953,2.6921,85.11,-0.2313,-0.0171,0.2142,1360.8419,0.181574,-387.097005,-387.087654,-387.08671,-387.131585,34.782,-2042.5254797661,-2055.3222708031,-2067.177170831,-1901.598881037 -gdb_114182,CCC1CC2(CN2)C1=O,3.49882,1.06444,0.90484,3.9425,81.55,-0.2312,-0.0267,0.2045,1351.4671,0.17016,-403.132668,-403.123472,-403.122528,-403.167127,33.935,-1916.3001618891,-1928.3050365681,-1939.566940591,-1781.6750085381 -gdb_114183,CCC1CC2(CO2)C1=O,3.56982,1.06211,0.9022,3.2304,77.62,-0.2403,-0.0385,0.2019,1333.8831,0.157365,-423.014111,-423.005024,-423.00408,-423.04847,33.206,-1854.1755158711,-1865.3602362871,-1876.029144305,-1726.2251757531 -gdb_114184,CCC1NC2(CC2)C1=O,3.04109,1.10325,0.90993,2.443,81.95,-0.2312,-0.0215,0.2097,1357.6112,0.16989,-403.135601,-403.126363,-403.125418,-403.170056,34.272,-1918.140645786,-1930.1191650871,-1941.380441601,-1783.512982399 -gdb_114185,CCC1OC2(CC2)C1=O,2.91304,1.16418,0.93987,1.3316,78.37,-0.2457,-0.0278,0.2179,1311.9567,0.157017,-423.017131,-423.008005,-423.007061,-423.051463,33.505,-1856.0705930511,-1867.2308406161,-1877.899748634,-1728.10331019 -gdb_114186,CCN1CC2(C1=O)CC2,3.31528,1.0747,0.92003,3.5314,83.11,-0.2378,0.0357,0.2734,1354.7511,0.170688,-403.162571,-403.153277,-403.152332,-403.197431,33.692,-1935.0645635161,-1947.0079423131,-1958.269218827,-1800.691041274 -gdb_114187,CCN1CC2(CN2)C1=O,3.3325,1.07891,0.91617,4.8657,79.44,-0.2382,0.0248,0.263,1334.7021,0.159326,-419.198397,-419.18928,-419.188335,-419.233069,32.814,-1808.941529606,-1820.106797243,-1830.775077752,-1680.827409639 -gdb_114188,CCN1CC2(CO2)C1=N,3.37745,1.07329,0.90075,4.0151,80.45,-0.2237,0.021,0.2448,1341.9466,0.158269,-419.173392,-419.164187,-419.163243,-419.208549,33.169,-1793.250667061,-1804.3607139061,-1815.029621924,-1665.440888959 -gdb_114189,CCN1CC2(CO2)C1=O,3.36851,1.08327,0.91846,4.0796,75.65,-0.2468,0.0122,0.259,1312.9704,0.146636,-439.080664,-439.071671,-439.070727,-439.11522,32.048,-1747.3339510041,-1757.688477013,-1767.764389026,-1625.8846041261 -gdb_114190,COC1CC2(CC2)C1=O,3.52061,1.10841,0.93842,2.1117,78.61,-0.2218,-0.0271,0.1947,1296.9513,0.157493,-423.007454,-422.99828,-422.997336,-423.041973,33.262,-1849.9981884581,-1861.1283155911,-1871.797223609,-1722.1482497801 -gdb_114191,COC1CC2(CN2)C1=O,3.6092,1.10208,0.9314,3.4419,74.97,-0.2237,-0.0363,0.1874,1280.5733,0.146118,-439.042753,-439.033756,-439.032812,-439.077034,32.397,-1723.5444573051,-1733.896473278,-1743.972385291,-1601.9225454521 -gdb_114192,COC1CC2(CO2)C1=O,3.67415,1.10229,0.93134,3.147,71.03,-0.231,-0.0481,0.1829,1260.9957,0.133304,-458.923592,-458.914706,-458.913762,-458.957746,31.674,-1661.0407958511,-1670.5739125791,-1680.0568285871,-1546.076754488 -gdb_114193,OCC1CC2(CC2)C1=O,3.44714,1.11074,0.94364,3.6904,77.75,-0.2435,-0.029,0.2145,1276.7719,0.158682,-423.020091,-423.01124,-423.010295,-423.054116,32.989,-1857.928019691,-1869.2608322311,-1879.92911274,-1729.7680915671 -gdb_114194,OCC1CC2(CN2)C1=O,3.58795,1.09515,0.92853,4.4296,74.24,-0.2435,-0.0382,0.2053,1267.0577,0.147281,-439.055649,-439.046969,-439.046025,-439.08948,32.126,-1731.6368133691,-1742.187749695,-1752.263661708,-1609.7325224661 -gdb_114195,OCC1CC2(CO2)C1=O,3.658,1.09332,0.92603,3.3857,70.41,-0.253,-0.0497,0.2033,1249.2877,0.134502,-458.936852,-458.928284,-458.92734,-458.970574,31.395,-1669.3615651911,-1679.0942297811,-1688.5771457891,-1554.12643994 -gdb_114196,OCC1NC2(CC2)C1=O,2.89928,1.17142,0.94959,3.0155,74.37,-0.2437,-0.0296,0.2141,1258.5608,0.147121,-439.05745,-439.0487,-439.047756,-439.091449,32.424,-1732.7669570781,-1743.2739677741,-1753.349879787,-1610.9680876871 -gdb_114197,OCC1OC2(CC2)C1=O,2.87554,1.20222,0.95987,2.1701,70.91,-0.2517,-0.0364,0.2152,1234.0238,0.133975,-458.937466,-458.928758,-458.927813,-458.971434,31.877,-1669.746855717,-1679.391669047,-1688.873957546,-1554.66609768 -gdb_114198,CC1C(CO)CC11CC1,2.59004,1.1568,0.96836,1.3337,85.85,-0.2578,0.0783,0.3361,1339.5034,0.204928,-388.26229,-388.252537,-388.251593,-388.296798,37.246,-2145.9006849171,-2160.2223228241,-2173.263214862,-1991.5579437681 -gdb_114199,CC1C(CO)CC11CO1,2.62211,1.16098,0.96608,2.7492,78.42,-0.2546,0.0713,0.3259,1298.5631,0.181097,-424.189314,-424.179851,-424.178907,-424.223562,35.544,-1963.7743552841,-1976.500237804,-1988.355137832,-1822.383399895 -gdb_114200,CC1C(CO)OC11CC1,2.59145,1.23529,0.99117,2.5684,78.59,-0.2307,0.07,0.3007,1279.3789,0.181323,-424.191365,-424.18199,-424.181046,-424.225815,35.445,-1965.0613762431,-1977.842479555,-1989.697379583,-1823.7971776721 -gdb_114201,CCC1CC2(CC2)C1C,2.59263,1.13219,0.95152,0.2086,93.06,-0.2573,0.0859,0.3432,1411.2348,0.228645,-352.341508,-352.331629,-352.330685,-352.375988,38.378,-2331.943925728,-2347.9642304981,-2362.191114546,-2164.4686762271 -gdb_114202,CCC1CC2(CC2)C1O,2.69624,1.13707,0.96857,1.4121,85.96,-0.248,0.0737,0.3217,1358.028,0.205168,-388.270196,-388.260544,-388.2596,-388.304606,37.095,-2150.8617710711,-2165.2467873871,-2178.287679425,-1996.4575340401 -gdb_114203,CCC1CC2(CN2)C1O,3.1611,1.04722,0.88904,2.3496,83.26,-0.2382,0.0651,0.3033,1400.2431,0.193656,-404.307364,-404.297778,-404.296834,-404.34177,36.301,-2025.5808542391,-2039.1181058961,-2051.566001929,-1877.5514811391 -gdb_114204,CCC1CC2(CO2)C1C,3.09066,1.03714,0.87467,1.8025,86.06,-0.2547,0.0732,0.3279,1431.8157,0.204434,-388.268765,-388.258986,-388.258042,-388.303443,36.882,-2149.963805692,-2164.2691283651,-2177.310020403,-1995.7277410731 -gdb_114205,CCC1CC2(CO2)C1O,2.76342,1.18583,1.02299,1.9217,78.73,-0.2542,0.0664,0.3206,1278.5187,0.181324,-424.196288,-424.187012,-424.186067,-424.230383,35.222,-1968.1506030501,-1980.9938297531,-1992.848102272,-1826.6636387841 -gdb_114206,CCC1OC2(CC2)C1C,2.70122,1.16934,0.95001,1.5935,86.28,-0.2213,0.084,0.3053,1370.554,0.20421,-388.269703,-388.259859,-388.258915,-388.304797,37.136,-2150.552409134,-2164.816943722,-2177.85783576,-1996.577388259 -gdb_114207,CCC1OC2(CC2)C1O,2.73759,1.1935,0.98129,0.5111,79.19,-0.2312,0.0657,0.2969,1306.7829,0.180797,-424.196147,-424.186613,-424.185669,-424.230873,35.794,-1968.0621242811,-1980.7434536621,-1992.59835369,-1826.971118194 -gdb_114208,CCN1CC2(CO2)C1C,3.06259,1.07914,0.89165,2.1578,84.19,-0.2146,0.0831,0.2977,1397.7036,0.192127,-404.307777,-404.298025,-404.297081,-404.34248,36.13,-2025.840015456,-2039.2731006191,-2051.720996652,-1877.9970125291 -gdb_114209,COC1CC2(CC2)C1C,3.14476,1.07989,0.91273,0.9826,86.97,-0.2414,0.0797,0.3211,1389.48,0.204313,-388.259275,-388.249432,-388.248488,-388.294088,36.938,-2144.0087452821,-2158.273907379,-2171.314799417,-1989.8573943781 -gdb_114210,COC1CC2(CC2)C1O,2.75976,1.23253,1.05917,2.4623,79.64,-0.2447,0.0749,0.3195,1247.3474,0.181363,-424.187644,-424.178315,-424.177371,-424.22177,35.259,-1962.726415254,-1975.5363839801,-1987.391284008,-1821.2589037671 -gdb_114211,COC1CC2(CN2)C1O,2.7329,1.27448,1.09722,3.4216,76.15,-0.2416,0.0738,0.3153,1204.0514,0.169866,-440.22728,-440.218002,-440.217058,-440.261409,34.49,-1838.9941906341,-1850.946982066,-1862.208886089,-1703.9059356411 -gdb_114212,COC1CC2(CO2)C1C,3.28122,1.08623,0.92097,2.3356,79.57,-0.2514,0.0671,0.3185,1338.2896,0.180354,-424.185247,-424.175644,-424.1747,-424.219906,35.289,-1961.2222761811,-1973.860307441,-1985.715207469,-1820.089226991 -gdb_114213,COC1CC2(CO2)C1O,2.73702,1.28788,1.10245,2.7822,72.54,-0.2487,0.0614,0.3101,1184.2491,0.156976,-460.109394,-460.100139,-460.099195,-460.143631,33.909,-1777.2906031551,-1788.3692745501,-1799.0381825681,-1649.0076832671 -gdb_114214,OCC1CC2(CC2)C1O,2.72525,1.15486,0.98281,1.6203,78.8,-0.2447,0.0592,0.3038,1288.0855,0.181599,-424.189752,-424.180254,-424.17931,-424.224078,35.954,-1964.0492042261,-1976.753123931,-1988.608023959,-1822.707194539 -gdb_114215,OCC1CC2(CN2)C1O,2.81345,1.16621,1.00252,3.7862,74.81,-0.244,0.0616,0.3056,1250.4235,0.170855,-440.234942,-440.225866,-440.224921,-440.268919,34.474,-1843.8021645921,-1855.881712842,-1867.142989356,-1708.6185282311 -gdb_114216,OCC1CC2(CO2)C1O,2.79489,1.19118,1.02482,3.1291,71.23,-0.2518,0.0554,0.3073,1218.9977,0.157969,-460.116351,-460.107313,-460.106368,-460.150292,33.942,-1781.6561832681,-1792.871024116,-1803.539304625,-1653.187520716 -gdb_114217,OCC1OC2(CC2)C1O,2.67161,1.2614,1.02684,2.8506,71.9,-0.2333,0.0524,0.2857,1214.6406,0.157746,-460.115937,-460.106817,-460.105873,-460.15007,34.189,-1781.3963945421,-1792.559779652,-1803.22868767,-1653.0482137181 -gdb_114218,CCC1CC2(CC2)C=C1,4.46594,0.89608,0.82171,0.1698,93.7,-0.2181,0.0267,0.2448,1514.788,0.206366,-351.162433,-351.153336,-351.152392,-351.196526,35.418,-2219.9153714671,-2234.6492827871,-2247.690174825,-2065.5682377551 -gdb_114219,CCC1CC2(CN2)C=C1,4.55447,0.89883,0.82243,1.7542,89.61,-0.2238,0.02,0.2438,1487.3259,0.195221,-367.204118,-367.195205,-367.19426,-367.238008,34.458,-2097.4689127881,-2111.4291055111,-2123.876374035,-1949.3717687161 -gdb_114220,CCC1CC2(CO2)C=C1,4.58942,0.90407,0.82718,1.9772,85.95,-0.2392,0.0098,0.249,1462.3963,0.182419,-387.088695,-387.079847,-387.078902,-387.122795,33.742,-2037.310879976,-2050.4233080401,-2062.277580559,-1896.0830769271 -gdb_114221,CCC1OC2(CC2)C=C1,3.20743,1.15393,0.95619,1.2404,86.79,-0.2091,0.0169,0.2261,1321.2849,0.181697,-387.08756,-387.078667,-387.077722,-387.121473,34.23,-2036.598657261,-2049.68284742,-2061.537119939,-1895.253510029 -gdb_114222,COC1CC2(CC2)C=C1,4.55924,0.9404,0.85948,0.9837,87.24,-0.2267,0.0188,0.2455,1423.8985,0.182389,-387.077471,-387.068566,-387.067621,-387.111746,33.788,-2030.2677189601,-2043.344379011,-2055.19865153,-1889.149729986 -gdb_114223,COC1CC2(CN2)C=C1,4.66794,0.94199,0.85856,1.9039,83.09,-0.23,0.0126,0.2426,1398.2829,0.171287,-403.118894,-403.1102,-403.109256,-403.152691,32.813,-1907.6568529231,-1919.9767371201,-1931.238641143,-1772.6162886141 -gdb_114224,COC1CC2(CO2)C=C1,4.74831,0.94361,0.8597,2.7346,79.49,-0.2489,0.0025,0.2514,1377.7112,0.158452,-423.002996,-422.994388,-422.993444,-423.036829,32.102,-1847.2007533361,-1858.6860505631,-1869.354958581,-1718.9203434841 -gdb_114225,COC1OC2(CC2)C=C1,3.35819,1.20833,1.01437,0.7523,79.73,-0.2265,0.0084,0.235,1231.5426,0.158231,-423.009101,-423.000555,-422.999611,-423.042573,32.348,-1851.031695781,-1862.555898566,-1873.224806584,-1722.52475518 -gdb_114226,OCC1CC2(CC2)C=C1,4.56149,0.90503,0.82974,1.3609,86.25,-0.218,0.0283,0.2463,1440.06,0.182908,-387.084092,-387.075207,-387.074263,-387.118054,34.137,-2034.422456049,-2047.51166628,-2059.366566308,-1893.108056758 -gdb_114227,OCC1CC2(CN2)C=C1,4.65878,0.90789,0.83048,2.2477,82.21,-0.2238,0.0214,0.2452,1412.6851,0.17177,-403.125661,-403.116969,-403.116024,-403.159351,33.169,-1911.903206326,-1924.2243455411,-1935.485622055,-1776.7954985541 -gdb_114228,OCC1CC2(CO2)C=C1,4.66707,0.91596,0.83833,1.5357,78.52,-0.2392,0.0111,0.2504,1384.9911,0.159,-423.010451,-423.001838,-423.000894,-423.044327,32.438,-1851.8788329311,-1863.3609926131,-1874.029900631,-1723.625405966 -gdb_114229,OCC1OC2(CC2)C=C1,3.27745,1.21752,1.10542,1.7826,78.79,-0.2197,0.0118,0.2315,1177.2835,0.158811,-423.010108,-423.001722,-423.000777,-423.043372,32.42,-1851.6635973441,-1863.288201569,-1873.9564820781,-1723.026134871 -gdb_114230,CC1CC11CC(CO)C1,4.05873,0.80035,0.7601,1.3525,87.25,-0.251,0.0768,0.3278,1607.8116,0.204727,-388.265047,-388.255133,-388.254188,-388.300313,37.213,-2147.63072723,-2161.8513361881,-2174.891600717,-1993.7636379031 -gdb_114231,CC1CC11CC(CO)O1,3.35169,0.93943,0.91048,2.4983,79.44,-0.2292,0.0696,0.2988,1410.8127,0.18127,-424.194079,-424.184679,-424.183734,-424.228791,35.309,-1966.7644356691,-1979.5298512561,-1991.3841237751,-1825.6646444561 -gdb_114232,CC1NC11CC(CO)C1,3.15479,0.93863,0.8768,1.8301,83.09,-0.2346,0.0753,0.31,1442.0821,0.193338,-404.310857,-404.301131,-404.300187,-404.345816,36.43,-2027.772743176,-2041.2221435731,-2053.670039606,-1880.090382553 -gdb_114233,CC1OC11CC(CO)C1,3.27769,0.92694,0.8721,2.8142,79.24,-0.2538,0.073,0.3268,1430.9066,0.180582,-424.196707,-424.187092,-424.186148,-424.231518,35.728,-1968.4135293211,-1981.044030473,-1992.898930501,-1827.375861499 -gdb_114234,CCC1CC2(C1)OC2C,3.00149,0.97252,0.85409,1.8277,86.26,-0.2529,0.0777,0.3306,1487.4296,0.203965,-388.275942,-388.266086,-388.265142,-388.311089,37.038,-2154.4674377851,-2168.7244422651,-2181.765334303,-2000.5256748871 -gdb_114235,CCC1CC2(CC2C)C1,3.5943,0.82991,0.76584,0.1353,94.4,-0.25,0.0884,0.3384,1658.0743,0.228068,-352.344765,-352.334621,-352.333677,-352.380119,38.546,-2333.987722541,-2349.8417374261,-2364.068621474,-2167.060915906 -gdb_114236,CCC1CC2(CC2C)O1,3.52144,0.89552,0.86658,1.475,87.11,-0.2194,0.0833,0.3027,1518.4403,0.204071,-388.272184,-388.262289,-388.261345,-388.307432,37.085,-2152.109258963,-2166.3417905921,-2179.38268263,-1998.2308744741 -gdb_114237,CCC1CC2(CC2O)C1,2.94092,1.00074,0.87183,1.1972,86.76,-0.2458,0.0799,0.3256,1457.0447,0.204581,-388.266018,-388.256222,-388.255277,-388.301237,37.233,-2148.240038469,-2162.5346934891,-2175.574958018,-1994.3434562191 -gdb_114238,CCC1CC2(CC2O)O1,3.53873,0.91724,0.88361,1.244,80.01,-0.223,0.0695,0.2925,1445.1602,0.180559,-424.192983,-424.183432,-424.182488,-424.227822,35.808,-1966.0766858051,-1978.7473475331,-1990.602247561,-1825.0565882351 -gdb_114239,CCN1CC2(C1)OC2C,4.06364,0.85295,0.78867,2.3254,84.53,-0.2131,0.0846,0.2977,1562.6036,0.192089,-404.309178,-404.299423,-404.298479,-404.344015,36.091,-2026.719155565,-2040.1503582011,-2052.598254234,-1878.960238844 -gdb_114240,CN1CC11CC(CO)C1,4.23713,0.81281,0.77443,1.3303,83.76,-0.2271,0.0723,0.2994,1558.7759,0.193231,-404.300816,-404.291192,-404.290247,-404.335563,36.168,-2021.471925307,-2034.9853316221,-2047.432600146,-1873.656532776 -gdb_114241,COC1CC2(C1)NC2C,4.07883,0.84252,0.78382,0.4782,84.31,-0.2333,0.0786,0.3118,1560.6624,0.192836,-404.30549,-404.295754,-404.29481,-404.340472,36.132,-2024.4049023731,-2037.8480276801,-2050.295923713,-1876.7369744571 -gdb_114242,COC1CC2(C1)OC2C,3.18302,1.00137,0.88383,1.7619,79.99,-0.2507,0.0704,0.3212,1410.9679,0.17992,-424.191023,-424.18141,-424.180466,-424.225988,35.455,-1964.846768165,-1977.4785243351,-1989.3334243631,-1823.905736729 -gdb_114243,COC1CC2(CC2C)C1,3.89098,0.84725,0.78729,0.9762,87.82,-0.241,0.0842,0.3252,1577.1991,0.204226,-388.26086,-388.250989,-388.250045,-388.295897,36.887,-2145.003347047,-2159.2509388921,-2172.29183093,-1990.992558159 -gdb_114244,COC1CC2(CC2O)C1,3.93988,0.85585,0.79182,1.0202,80.4,-0.2417,0.0734,0.3151,1513.3778,0.18068,-424.182218,-424.172655,-424.171711,-424.217019,35.601,-1959.32155142,-1971.9846830401,-1983.839583068,-1818.277608508 -gdb_114245,OCC1CC2(CC2O)C1,2.87397,1.03606,0.89278,0.8544,79.25,-0.231,0.0726,0.3036,1372.3656,0.180746,-424.184959,-424.175102,-424.174158,-424.220447,36.256,-1961.0415535891,-1973.5201975631,-1985.375097591,-1820.42870936 -gdb_114246,OCC1CC2(CC2O)O1,3.40188,0.95938,0.92617,2.9746,72.4,-0.2324,0.059,0.2915,1342.0887,0.1577,-460.114861,-460.105784,-460.10484,-460.149204,34.066,-1780.7211948581,-1791.9115628551,-1802.5804708731,-1652.504790924 -gdb_114247,CCC1CC2(C1)CCC2,4.26239,0.82019,0.79787,0.0815,93.59,-0.2631,0.0874,0.3505,1611.7736,0.229256,-352.345336,-352.335803,-352.334859,-352.379945,36.87,-2334.34603018,-2350.5834530641,-2364.810337112,-2166.9517293401 -gdb_114248,CCC1CC2(CCC2)O1,4.2944,0.89151,0.87733,1.3955,86.38,-0.2359,0.0785,0.3144,1483.2991,0.205411,-388.2791,-388.269801,-388.268857,-388.313856,35.333,-2156.4491112071,-2171.0556382001,-2184.096530238,-2002.2619922901 -gdb_114249,CCC1CC2(CCO2)C1,4.69811,0.81724,0.80439,1.5883,86.44,-0.2358,0.0784,0.3142,1565.3514,0.205537,-388.273478,-388.264143,-388.263199,-388.30823,35.204,-2152.9212556091,-2167.5051922781,-2180.546084316,-1998.7316266561 -gdb_114250,CCC1CC2(C1)COC2,4.72805,0.79166,0.7778,2.0641,85.93,-0.241,0.0709,0.3119,1589.409,0.205436,-388.263951,-388.254524,-388.25358,-388.299119,35.066,-2146.9429773661,-2161.4691832071,-2174.510075245,-1993.0143921571 -gdb_114251,CCC1CC2(COC2)O1,4.35323,0.88919,0.86572,2.4945,78.81,-0.2474,0.0639,0.3113,1444.1001,0.181503,-424.195381,-424.186225,-424.185281,-424.230332,33.592,-1967.5814523871,-1980.4999801701,-1992.354880198,-1826.631635825 -gdb_114252,CCN1CC2(C1)CCO2,4.88859,0.85205,0.83689,2.2456,84.08,-0.2102,0.0785,0.2887,1502.9,0.193471,-404.306709,-404.297465,-404.296521,-404.341307,34.318,-2025.1698358441,-2038.9216955791,-2051.369591612,-1877.260944472 -gdb_114253,COC1CC2(C1)CCC2,4.85017,0.82824,0.8216,1.0413,86.97,-0.2416,0.0869,0.3285,1533.5684,0.205475,-388.261515,-388.252252,-388.251307,-388.295882,35.199,-2145.414365442,-2160.0434827591,-2173.083747288,-1990.9831455241 -gdb_114254,COC1CC2(CCO2)C1,5.00205,0.84408,0.83567,2.3247,79.73,-0.2376,0.0719,0.3095,1476.0057,0.181551,-424.188788,-424.179709,-424.178765,-424.223311,33.606,-1963.4442855501,-1976.4111315261,-1988.266031554,-1822.2258951361 -gdb_114255,COC1CC2(C1)COC2,5.05469,0.81593,0.80621,1.9622,79.33,-0.2433,0.07,0.3133,1500.0525,0.181542,-424.180003,-424.170837,-424.169893,-424.214893,33.438,-1957.9316189851,-1970.8438716781,-1982.698771706,-1816.943524374 -gdb_114256,C1CC2(C1)CC(C2)CO,4.73311,0.80004,0.79076,1.2759,86.52,-0.2594,0.0772,0.3366,1559.0879,0.205865,-388.265556,-388.256242,-388.255298,-388.300029,35.576,-2147.9501293111,-2162.5472436691,-2175.588135707,-1993.5854253471 -gdb_114257,OCC1CC2(CCC2)O1,4.1599,0.93072,0.90762,2.5435,78.79,-0.2434,0.0664,0.3098,1383.7427,0.182655,-424.201076,-424.19229,-424.191345,-424.235241,33.535,-1971.1551161421,-1984.3058222551,-1996.160094774,-1829.7120775061 -gdb_114258,OCC1CC2(CCO2)C1,4.83772,0.81732,0.8053,1.2584,79.37,-0.2365,0.0763,0.3128,1499.406,0.182055,-424.193888,-424.184749,-424.183805,-424.228562,33.942,-1966.6445814501,-1979.573776886,-1991.428676914,-1825.5209448951 -gdb_114259,C1C(CC12COC2)CO,4.87562,0.79115,0.77829,2.8488,78.88,-0.2413,0.0711,0.3124,1523.1803,0.182005,-424.184161,-424.17495,-424.174006,-424.219182,33.78,-1960.5408014071,-1973.4248161951,-1985.279716223,-1819.634910475 -gdb_114260,OCC1CC2(COC2)O1,4.23982,0.9246,0.89216,1.7995,71.35,-0.2537,0.0541,0.3078,1348.8913,0.15864,-460.116823,-460.10815,-460.107206,-460.151199,31.86,-1781.9523675161,-1793.3962491491,-1804.065157167,-1653.7566713791 -gdb_114261,CCC1CC23CC(C2)C13,3.99691,1.08226,1.02783,0.3273,91.95,-0.2276,0.0776,0.3052,1301.8747,0.206759,-351.038597,-351.030303,-351.029359,-351.071329,33.623,-2142.207166943,-2157.4449679901,-2170.485860028,-1987.0059934821 -gdb_114262,CCC1CC23CC(C2)N13,3.14241,1.35007,1.17319,1.1923,88.09,-0.2024,0.08,0.2824,1167.7033,0.194418,-367.077991,-367.069773,-367.068829,-367.110666,33.25,-2018.3230851451,-2032.7193966231,-2045.167292656,-1869.4635176381 -gdb_114263,CCC1CC23CC(O2)C13,4.06278,1.15402,1.09579,1.7168,84.19,-0.2264,0.0705,0.2969,1215.7425,0.182002,-386.965806,-386.95769,-386.956746,-386.998254,32.579,-1960.1969264751,-1973.7686911271,-1985.623591155,-1817.932478558 -gdb_114264,CCC1CC23CN(C2)C13,4.10395,1.0836,1.02422,2.0104,88.24,-0.2049,0.0537,0.2587,1283.1746,0.194837,-367.056018,-367.047745,-367.046801,-367.088798,33.112,-2004.5348298881,-2018.8966283711,-2031.344524404,-1855.7411508261 -gdb_114265,CCC1OC23CC(C2)C13,4.20403,1.125,1.08439,1.4598,84.26,-0.2386,0.0634,0.3019,1229.5437,0.182726,-386.954704,-386.946684,-386.94574,-386.987139,32.285,-1953.230321557,-1966.862327073,-1978.717227101,-1810.957716023 -gdb_114266,CCC1OC23CN(C2)C13,4.36432,1.11689,1.07354,0.5597,80.98,-0.2241,0.0312,0.2552,1216.1971,0.170597,-402.973064,-402.965025,-402.964081,-403.005558,31.886,-1816.1472154531,-1828.8781180451,-1840.140022068,-1680.289006917 -gdb_114267,CCN1CC23CC(O2)C13,4.65849,1.07639,1.04243,2.4236,82.17,-0.2065,0.0645,0.2711,1243.3745,0.169635,-402.99377,-402.985738,-402.984794,-403.026293,31.8,-1829.140416807,-1841.8757119621,-1853.137615985,-1693.300406032 -gdb_114268,COC1CC23CC(C2)C13,3.99237,1.19814,1.12765,1.2569,85.33,-0.228,0.0717,0.2997,1183.6178,0.18288,-386.957101,-386.949131,-386.948187,-386.989421,31.851,-1954.7344606301,-1968.3978415961,-1980.252741624,-1812.3896915611 -gdb_114269,COC1CC23CC(O2)C13,4.17751,1.22802,1.16295,2.2909,78.01,-0.2225,0.0651,0.2876,1131.4841,0.157804,-422.876774,-422.868878,-422.867934,-422.909104,30.956,-1767.9953123381,-1779.9273959731,-1790.596303991,-1638.771756459 -gdb_114270,COC1CC23CN(C2)C13,4.09846,1.1977,1.12136,2.9351,81.67,-0.2065,0.0477,0.2542,1167.22,0.170927,-402.973157,-402.9652,-402.964256,-403.005523,31.368,-1816.2055737901,-1828.9879321201,-1840.249836143,-1680.267044102 -gdb_114271,OCC1CC23CC(C2)C13,4.0835,1.08776,1.03162,1.127,84.71,-0.2307,0.0702,0.3009,1238.9515,0.183291,-386.959349,-386.951266,-386.950321,-386.991917,32.355,-1956.145100862,-1969.7375733111,-1981.59184583,-1813.955954025 -gdb_114272,OCC1CC23CC(C2)N13,4.08267,1.12462,1.0635,0.6451,81.11,-0.208,0.0639,0.2719,1197.1028,0.171061,-402.998347,-402.990374,-402.98943,-403.030819,31.944,-1832.0125255001,-1844.784843686,-1856.046747709,-1696.140511766 -gdb_114273,OCC1CC23CC(O2)C13,4.16098,1.16348,1.10307,1.1258,76.92,-0.2286,0.0688,0.2974,1152.371,0.158573,-422.887181,-422.879251,-422.878306,-422.919548,31.329,-1774.5257985011,-1786.4365468301,-1797.104827339,-1645.3254604551 -gdb_114274,OCC1CC23CN(C2)C13,4.19119,1.08995,1.02894,1.5094,80.99,-0.2075,0.0514,0.2589,1219.4882,0.171372,-402.976463,-402.96841,-402.967466,-403.009045,31.837,-1818.2801185441,-1831.0022360101,-1842.264140033,-1682.4771308001 -gdb_114275,OCC1OC23CC(C2)C13,4.26328,1.14245,1.10363,2.457,76.64,-0.2445,0.0568,0.3013,1158.0165,0.159829,-422.876569,-422.868998,-422.868054,-422.908579,30.6,-1767.8666729931,-1780.002697053,-1790.671605071,-1638.442314234 -gdb_114276,OCC1OC23CN(C2)C13,4.43263,1.13322,1.09165,1.3526,73.46,-0.2315,0.0242,0.2556,1144.886,0.147642,-438.894427,-438.886832,-438.885888,-438.926496,30.22,-1630.4685573711,-1641.700340962,-1651.776252975,-1507.45859561 -gdb_114277,CCC1CC2=CCCC12,3.1572,1.13419,1.01441,0.4618,92.37,-0.2196,0.0262,0.2458,1319.6162,0.207283,-351.14778,-351.139107,-351.138163,-351.181045,34.164,-2210.7204820901,-2225.7204572261,-2238.761349264,-2055.853770926 -gdb_114278,CCC1CC2=CCOC12,3.0505,1.22811,1.1014,1.3268,84.87,-0.2248,0.0097,0.2346,1222.0614,0.183073,-387.065742,-387.057221,-387.056277,-387.09904,32.638,-2022.9076658991,-2036.2252894061,-2048.080189434,-1881.1766006321 -gdb_114279,CCC1OC2=NCCC12,3.60664,1.15341,1.03617,3.6884,79.85,-0.2438,0.0223,0.2661,1244.5867,0.172191,-403.136757,-403.128507,-403.127563,-403.169781,31.607,-1918.86604619,-1931.464544383,-1942.726448406,-1783.340417424 -gdb_114280,COC1CC2=CCCC12,3.17731,1.23268,1.08555,1.2083,86.15,-0.221,0.0243,0.2453,1223.7368,0.183176,-387.062861,-387.054385,-387.05344,-387.09605,32.57,-2021.09981247,-2034.4456738821,-2046.299946401,-1879.3003487221 -gdb_114281,COC1CC2=CCOC12,3.05484,1.33468,1.19204,2.1652,78.92,-0.2238,0.0096,0.2335,1129.6472,0.158968,-422.975798,-422.967499,-422.966555,-423.008994,31,-1830.1337635541,-1841.8129610621,-1852.48186908,-1701.453630469 -gdb_114282,OCC1CC2=CCCC12,3.21749,1.14631,1.02894,1.3235,85.08,-0.2212,0.0252,0.2465,1251.4896,0.183863,-387.068288,-387.059824,-387.05888,-387.101416,32.892,-2024.505303813,-2037.8586953331,-2049.713595361,-1882.667562016 -gdb_114283,OCC1CC2=CCOC12,3.1201,1.24138,1.1203,1.1932,77.61,-0.2276,0.0085,0.2361,1155.0807,0.159773,-422.986239,-422.97798,-422.977036,-423.019262,31.318,-1836.6855850231,-1848.389882891,-1859.058790909,-1707.8968928811 -gdb_114284,OCC1OC2=NCCC12,3.65034,1.17058,1.0531,3.1202,72.28,-0.2498,0.0131,0.2629,1174.9571,0.149225,-439.057412,-439.049597,-439.048653,-439.089993,29.982,-1732.7431117361,-1743.836843347,-1753.91275536,-1610.054434583 -gdb_114285,CCC1CC2C(C#C)C12,2.2491,1.38718,1.04825,0.8194,88.23,-0.2414,0.049,0.2904,1249.3561,0.181686,-349.895798,-349.886657,-349.885713,-349.929624,35.237,-2052.9421291661,-2065.8713246021,-2077.72622463,-1911.798412323 -gdb_114286,CCC1CC2C(C#C)N12,2.27602,1.43651,1.07677,1.4521,84.91,-0.2271,0.0293,0.2565,1209.3791,0.169945,-365.931729,-365.922708,-365.921764,-365.965394,34.453,-1926.8849837011,-1939.0002999641,-1950.262203987,-1792.0176118761 -gdb_114287,CCC1CC2C(C#N)C12,2.28543,1.40269,1.06412,4.1168,82.74,-0.2815,0.0308,0.3122,1215.7672,0.171518,-366.004743,-365.995976,-365.995032,-366.038357,33.08,-1972.7019258271,-1984.9766293761,-1996.238533399,-1837.8025510431 -gdb_114288,CCC1CC2C(C#N)N12,2.30747,1.4578,1.09584,3.0891,79.45,-0.2526,0.0087,0.2612,1174.6348,0.159667,-382.038664,-382.029993,-382.029049,-382.072175,32.365,-1845.383487272,-1856.8292514321,-1867.49815945,-1716.7968530281 -gdb_114289,CCC1CN2C(C#C)C12,2.30621,1.40025,1.05983,1.5797,84.52,-0.2296,0.0304,0.26,1220.8487,0.170113,-365.932039,-365.923058,-365.922113,-365.965703,34.303,-1927.079511491,-1939.2199281141,-1950.481204628,-1792.2115121571 -gdb_114290,CCC1CN2C(C#N)C12,2.34495,1.41683,1.07663,3.2844,79.09,-0.2551,0.0089,0.264,1187.2623,0.159793,-382.038589,-382.029942,-382.028997,-382.072168,32.231,-1845.336424097,-1856.7972484731,-1867.465528982,-1716.792460465 -gdb_114291,CCC1OC2C(C#C)C12,2.3059,1.45735,1.08135,1.6892,81.53,-0.2314,0.0459,0.2772,1189.2555,0.157526,-385.81333,-385.804456,-385.803512,-385.846913,33.724,-1864.8594841051,-1876.178491447,-1886.847399465,-1736.678220675 -gdb_114292,CCC1OC2C(C#N)C12,2.33426,1.48078,1.10047,4.589,76.12,-0.258,0.0259,0.284,1154.2297,0.147271,-401.921524,-401.913006,-401.912062,-401.954989,31.595,-1784.148021507,-1794.8012418,-1804.877153813,-1662.270085982 -gdb_114293,CCN1CC2C(C#N)C12,2.4338,1.39995,1.07918,3.5203,80.49,-0.2202,0.0274,0.2476,1184.549,0.159515,-382.038637,-382.029981,-382.029037,-382.072187,32.316,-1845.366544529,-1856.8217213241,-1867.490629342,-1716.804383136 -gdb_114294,COC1CC2C(C#C)C12,2.27506,1.53803,1.12859,1.6239,81.52,-0.2378,0.0533,0.2911,1152.4512,0.157728,-385.812054,-385.803166,-385.802222,-385.845712,33.5,-1864.058782621,-1875.369004837,-1886.037912855,-1735.924582366 -gdb_114295,COC1CC2C(C#N)C12,2.28045,1.59281,1.15959,4.6192,76.2,-0.2575,0.0344,0.2919,1110.6885,0.147559,-401.921057,-401.912539,-401.911595,-401.95453,31.357,-1783.8549748041,-1794.508195097,-1804.58410711,-1661.9820593511 -gdb_114296,COC1CN2C(C#C)C12,2.33161,1.54948,1.13761,1.6881,77.97,-0.2341,0.0324,0.2665,1126.8763,0.146024,-401.846975,-401.83821,-401.837266,-401.880591,32.628,-1737.367853066,-1747.8660786361,-1757.941990649,-1615.5846714 -gdb_114297,COC1CN2C(C#N)C12,2.3397,1.60692,1.17055,3.6652,72.66,-0.2559,0.0111,0.267,1084.4385,0.135779,-417.953475,-417.945081,-417.944137,-417.986862,30.541,-1655.5933902221,-1665.435241378,-1674.918157386,-1540.043882962 -gdb_114298,OCC1CC2C(C#C)C12,2.29691,1.38676,1.04901,0.7973,81.22,-0.2437,0.0455,0.2892,1196.1504,0.158336,-385.816219,-385.807297,-385.806353,-385.849842,33.957,-1866.672357606,-1877.9612445161,-1888.630152534,-1738.516194536 -gdb_114299,OCC1CC2C(C#C)N12,2.16725,1.53036,1.15997,2.4508,77.64,-0.2369,0.0221,0.259,1120.7011,0.146801,-401.852893,-401.844195,-401.843251,-401.886347,32.998,-1741.0814513281,-1751.6217200011,-1761.697632014,-1619.1966132041 -gdb_114300,OCC1CC2C(C#N)C12,2.33106,1.40907,1.06824,3.2164,75.73,-0.2664,0.0272,0.2936,1159.9822,0.148131,-401.925123,-401.916564,-401.91562,-401.95861,31.8,-1786.4064263981,-1797.033918822,-1807.109830835,-1664.5422960711 -gdb_114301,OCC1CC2C(C#N)N12,2.20953,1.5299,1.16874,3.5408,72.23,-0.2625,0.0011,0.2636,1094.5331,0.136377,-417.958805,-417.950433,-417.949489,-417.992076,31.003,-1658.9380131921,-1668.793669546,-1678.276585554,-1543.3157148881 -gdb_114302,OCC1CN2C(C#C)C12,2.36151,1.39533,1.05921,2.4095,77.59,-0.2317,0.0283,0.26,1169.0573,0.146657,-401.852097,-401.843302,-401.842358,-401.885699,33.05,-1740.581954164,-1751.061354464,-1761.137266477,-1618.789987372 -gdb_114303,OCC1CN2C(C#N)C12,2.39879,1.41762,1.07846,2.7366,72.15,-0.2566,0.0065,0.2631,1133.493,0.136377,-417.958516,-417.950076,-417.949132,-417.991952,30.959,-1658.756663091,-1668.5696488331,-1678.052564841,-1543.237903772 -gdb_114304,OCC1NC2C(C#N)C12,2.31852,1.49461,1.11385,5.3751,72.18,-0.2443,0.0275,0.2718,1111.127,0.137054,-417.960446,-417.952192,-417.951248,-417.993686,30.896,-1659.967755461,-1669.8974578771,-1679.380373885,-1544.3260043781 -gdb_114305,OCC1OC2C(C#C)C12,2.33748,1.47768,1.09549,2.3992,74.12,-0.2392,0.0391,0.2783,1128.226,0.134463,-421.734345,-421.72583,-421.724886,-421.767709,32.176,-1678.9624528911,-1688.729002967,-1698.2119189751,-1563.75870309 -gdb_114306,OCC1OC2C(C#N)C12,2.37756,1.48783,1.10892,4.7461,68.78,-0.2651,0.019,0.2841,1098.1678,0.124155,-437.841685,-437.833507,-437.832563,-437.874897,30.112,-1597.7150976071,-1606.803937963,-1615.693857966,-1488.793340405 -gdb_114307,CC12C(O)C1CC2CO,2.22695,1.27638,1.12582,2.8654,78.56,-0.2376,0.068,0.3057,1229.1491,0.181414,-424.189561,-424.1799,-424.178955,-424.223641,36.49,-1963.9293500071,-1976.530985745,-1988.385258264,-1822.432973106 -gdb_114308,CC12C(O)C1OC2CO,2.31638,1.3466,1.14576,2.2087,71.06,-0.2386,0.0479,0.2865,1169.4275,0.157678,-460.108408,-460.099209,-460.098265,-460.142167,34.524,-1776.6718792811,-1787.78569118,-1798.454599198,-1648.089010091 -gdb_114309,CC1C2CC(CO)C12C,2.15751,1.24566,1.09175,1.285,86.23,-0.2391,0.0773,0.3164,1295.3689,0.204659,-388.26085,-388.250815,-388.249871,-388.295459,37.814,-2144.9970719571,-2159.1417523261,-2172.182644364,-1990.7177092171 -gdb_114310,CC1C2CC(CO)C12O,2.04081,1.40351,1.30341,2.5583,78.53,-0.2276,0.0644,0.292,1158.891,0.181426,-424.185771,-424.176161,-424.175217,-424.219876,36.437,-1961.5510908971,-1974.1847295941,-1986.039629622,-1820.0704017211 -gdb_114311,CC1C2OC(CO)C12C,2.24374,1.32059,1.12025,2.5719,78.72,-0.2376,0.0644,0.302,1228.8248,0.181092,-424.182718,-424.173146,-424.172201,-424.216878,35.938,-1959.6353059201,-1972.292789959,-1984.147062478,-1818.189129739 -gdb_114312,CC1C2OC(CO)C12O,2.29259,1.31466,1.12208,2.7939,71.37,-0.2367,0.0598,0.2964,1185.0184,0.15748,-460.104068,-460.094804,-460.09386,-460.137911,34.791,-1773.9484902211,-1785.021514035,-1795.690422053,-1645.418331787 -gdb_114313,CC1N2CC(CO)C12C,2.2229,1.26452,1.083,2.7741,82.4,-0.2203,0.0701,0.2904,1272.2791,0.193043,-404.300489,-404.290548,-404.289604,-404.335162,37.02,-2021.2667298641,-2034.5812158261,-2047.029111859,-1873.4049016671 -gdb_114314,CCC1CC2C(C)C12C,2.13243,1.23919,1.08602,0.2232,93.24,-0.2372,0.0825,0.3197,1353.5621,0.228116,-352.340425,-352.330198,-352.329254,-352.375111,39.073,-2331.264333481,-2347.0662651191,-2361.293149167,-2163.9183508341 -gdb_114315,CCC1CC2C(C)C12O,2.18087,1.2334,1.08891,1.2687,85.72,-0.2366,0.0785,0.3151,1310.6391,0.204352,-388.264389,-388.25433,-388.253386,-388.299016,38.05,-2147.2178263081,-2161.3474464611,-2174.388338499,-1992.9497587301 -gdb_114316,CCC1CC2C(O)C12C,2.20537,1.27468,1.12368,1.3561,86,-0.2379,0.0772,0.3151,1285.0364,0.204641,-388.268305,-388.258391,-388.257447,-388.302583,37.779,-2149.6751515521,-2163.8957605101,-2176.936652548,-1995.1880833331 -gdb_114317,CCC1CC2C(O)C12O,2.25311,1.26933,1.12617,1.2794,78.51,-0.2388,0.0717,0.3105,1242.05,0.180858,-424.191863,-424.18214,-424.181196,-424.226063,36.731,-1965.3738757251,-1977.9366059051,-1989.791505933,-1823.9527999041 -gdb_114318,CCC1OC2C(C)C12C,2.04222,1.36839,1.19997,1.6505,85.68,-0.2266,0.0717,0.2983,1251.7124,0.204155,-388.260762,-388.250797,-388.249853,-388.295342,37.492,-2144.9418511651,-2159.130457164,-2172.171349202,-1990.644290664 -gdb_114319,CCC1OC2C(C)C12O,2.08411,1.37139,1.21932,2.1579,78.36,-0.2259,0.0628,0.2888,1204.1043,0.180478,-424.182802,-424.173113,-424.172169,-424.217058,36.402,-1959.6880166761,-1972.272082162,-1984.12698219,-1818.302081359 -gdb_114320,CCC1OC2C(O)C12C,2.28907,1.34283,1.14305,1.7347,78.46,-0.2299,0.0655,0.2954,1224.2165,0.180862,-424.187865,-424.17836,-424.177415,-424.221842,35.921,-1962.8650947431,-1975.564621885,-1987.418894404,-1821.304084415 -gdb_114321,CCC1OC2C(O)C12O,2.33391,1.33672,1.14431,1.1103,71.06,-0.23,0.061,0.291,1181.4598,0.157235,-460.108957,-460.099752,-460.098808,-460.142641,34.788,-1777.0163817221,-1788.1264285671,-1798.795336585,-1648.3864493571 -gdb_114322,CN1C2CC(CO)C12C,2.27397,1.24636,1.11496,1.3042,83.08,-0.2274,0.0741,0.3014,1258.0488,0.192738,-404.295854,-404.285984,-404.28504,-404.330285,36.973,-2018.3582256491,-2031.71726475,-2044.165160783,-1870.344540274 -gdb_114323,COC1CC2C(C)C12C,2.15716,1.35314,1.18318,0.9936,86.86,-0.2393,0.082,0.3213,1250.8623,0.204224,-388.260765,-388.250755,-388.249811,-388.295258,37.398,-2144.943733692,-2159.1041017861,-2172.144993824,-1990.5915799081 -gdb_114324,COC1CC2C(C)C12O,2.20478,1.34792,1.18438,0.8196,79.3,-0.245,0.0834,0.3284,1208.6248,0.180528,-424.184374,-424.17462,-424.173676,-424.21865,36.317,-1960.6744608241,-1973.2177382251,-1985.072638253,-1819.3010756871 -gdb_114325,COC1CC2C(O)C12C,2.24778,1.40419,1.24089,2.5522,79.01,-0.2351,0.0745,0.3095,1173.4599,0.181332,-424.189715,-424.1803,-424.179356,-424.22347,35.636,-1964.025986393,-1976.7819893451,-1988.636889373,-1822.3256690671 -gdb_114326,COC1CC2C(O)C12O,2.29114,1.40242,1.24576,1.9337,71.49,-0.2348,0.0725,0.3073,1129.2242,0.157598,-460.11229,-460.103116,-460.102172,-460.145852,34.565,-1779.1078692191,-1790.2373688431,-1800.906276861,-1650.4013807561 -gdb_114327,COC1CC2N(C)C12C,2.26825,1.35728,1.21022,1.7903,83.6,-0.226,0.0801,0.3062,1213.9581,0.192178,-404.295224,-404.285314,-404.28437,-404.329714,36.62,-2017.9628949791,-2031.29683372,-2043.744729753,-1869.986232635 -gdb_114328,COC1CN2C(C)C12C,2.22477,1.37664,1.17189,1.577,83.05,-0.2245,0.0709,0.2954,1227.4718,0.192559,-404.299866,-404.289983,-404.289038,-404.334303,36.614,-2020.875791757,-2034.2266732411,-2046.673941765,-1872.865871436 -gdb_114329,OCC1CC2C(O)C12O,2.27646,1.27121,1.12853,2.8038,71.15,-0.2378,0.0641,0.3019,1185.5938,0.157569,-460.112714,-460.103233,-460.102288,-460.146743,35.451,-1779.3739330351,-1790.3107873961,-1800.979067905,-1650.9604912751 -gdb_114330,OCC1NC2C(O)C12O,2.32909,1.33217,1.148,1.622,67.3,-0.2325,0.0527,0.2852,1141.602,0.147144,-476.150267,-476.14137,-476.140426,-476.183697,33.921,-1654.334607168,-1664.7487465321,-1674.824658545,-1531.922661484 -gdb_114331,OCC1OC2C(O)C12O,2.36319,1.34024,1.14714,1.573,63.75,-0.2399,0.0433,0.2832,1126.2292,0.133927,-496.029241,-496.020313,-496.019369,-496.062763,33.431,-1590.6606414291,-1600.16677527,-1609.649691278,-1475.0439907061 -gdb_114332,CC1C2CC(CO)CC12,3.03832,1.01484,0.99204,1.1959,84.97,-0.2538,0.0753,0.3291,1353.9625,0.207015,-388.286504,-388.277282,-388.276338,-388.320668,35.569,-2161.095187843,-2175.7500330291,-2188.790925067,-2006.5365835981 -gdb_114333,CC1C2CC(CO)CN12,3.02504,1.07092,1.02974,2.8168,81.44,-0.2135,0.0718,0.2854,1295.9668,0.195144,-404.324065,-404.314945,-404.314001,-404.35832,34.747,-2036.0608820481,-2049.8905528991,-2062.338448932,-1887.9367550891 -gdb_114334,CC1C2CC(CO)OC12,3.00836,1.13468,1.07272,2.4987,77.99,-0.2417,0.0768,0.3185,1244.7896,0.183128,-424.213197,-424.204331,-424.203387,-424.246943,33.836,-1978.7611527311,-1991.8616581241,-2003.7165581521,-1837.0551878241 -gdb_114335,CC1C2OC(CO)OC12,2.70086,1.48239,1.25704,2.2983,71.03,-0.2514,0.077,0.3284,1076.0704,0.1593,-460.136531,-460.128163,-460.127219,-460.16942,31.989,-1794.3193148881,-1805.9545867661,-1816.623494784,-1665.190512868 -gdb_114336,CCC1CC2C(C)C2C1,3.01841,0.99942,0.97845,0.1273,92.04,-0.2537,0.0762,0.3299,1424.919,0.230166,-352.36566,-352.356101,-352.355157,-352.400245,36.994,-2347.099523096,-2363.3206307461,-2377.547514794,-2179.69016204 -gdb_114337,CCC1CC2C(C)C2O1,3.02749,1.10327,1.04964,1.2594,85.54,-0.2325,0.0823,0.3148,1321.1371,0.206067,-388.290871,-388.281588,-388.280644,-388.324976,35.479,-2163.835519646,-2178.4520867831,-2191.492978821,-2009.2398923701 -gdb_114338,CCC1CC2C(O)C2C1,3.15246,1.01556,1.00095,1.2684,84.76,-0.2463,0.0718,0.3181,1360.5018,0.206888,-388.291209,-388.28208,-388.281136,-388.325236,35.532,-2164.047617688,-2178.7608212111,-2191.801713249,-2009.4030447101 -gdb_114339,CCC1CC2C(O)C2O1,3.12473,1.15128,1.09285,1.8084,77.8,-0.2354,0.0721,0.3075,1239.7978,0.182906,-424.216088,-424.207383,-424.206439,-424.249639,33.738,-1980.5752812501,-1993.7768155921,-2005.63171562,-1838.7469520881 -gdb_114340,CCC1OC2C(C)C2O1,3.22667,1.12907,1.09064,0.7847,78.58,-0.2439,0.0897,0.3336,1260.714,0.181762,-424.215325,-424.206202,-424.205258,-424.249478,34.009,-1980.0964918831,-1993.0357274631,-2004.890627491,-1838.645923139 -gdb_114341,CCC1OC2C(O)C2O1,3.36489,1.14916,1.12551,1.9461,71.02,-0.2329,0.0723,0.3052,1194.3172,0.158472,-460.13568,-460.1271,-460.126156,-460.169219,32.399,-1793.7853047291,-1805.287544699,-1815.956452717,-1665.0643835591 -gdb_114342,CN1C2CC(CO)CC12,3.06914,1.05984,1.03727,2.0332,81.68,-0.2159,0.0732,0.2891,1290.1796,0.195072,-404.32002,-404.310919,-404.309975,-404.354021,34.695,-2033.522608143,-2047.3642016651,-2059.812097698,-1885.239093898 -gdb_114343,COC1CC2C(C)C2C1,2.67195,1.25316,1.14817,1.1893,85.41,-0.2453,0.0747,0.32,1235.6912,0.20685,-388.282955,-388.273836,-388.272892,-388.31668,35.112,-2158.8681584021,-2173.587637015,-2186.628529053,-2004.0340777061 -gdb_114344,COC1CC2C(C)C2O1,2.74499,1.33648,1.20884,0.795,78.56,-0.2342,0.0833,0.3175,1161.7497,0.182649,-424.214084,-424.205142,-424.204198,-424.247819,33.634,-1979.3177532141,-1992.3705679231,-2004.225467951,-1837.604885708 -gdb_114345,COC1CC2C(C)N2C1,2.75329,1.27991,1.17001,1.4045,81.84,-0.2127,0.0777,0.2904,1198.0109,0.194873,-404.320295,-404.311272,-404.310328,-404.35394,34.362,-2033.6951731181,-2047.585712342,-2060.033608375,-1885.1882656691 -gdb_114346,COC1CC2C(O)C2C1,2.59735,1.42641,1.25567,2.9729,77.91,-0.2182,0.0676,0.2858,1122.8774,0.183792,-424.212358,-424.203853,-424.202909,-424.245316,33.205,-1978.2346726801,-1991.5617088221,-2003.41660885,-1836.0342306811 -gdb_114347,COC1CC2C(O)C2O1,2.67848,1.50902,1.32105,2.1721,70.81,-0.2218,0.0742,0.2961,1054.8118,0.159729,-460.140647,-460.132388,-460.131444,-460.173474,31.675,-1796.9021419321,-1808.6058122911,-1819.274720309,-1667.734434354 -gdb_114348,OCC1CC2C(O)C2C1,3.14101,1.04303,1.02639,0.673,77.59,-0.2467,0.0718,0.3185,1281.3326,0.183552,-424.212525,-424.203631,-424.202687,-424.24644,34.203,-1978.3394666831,-1991.422401824,-2003.2773018521,-1836.7395507971 -gdb_114349,OCC1CC2C(O)C2O1,3.1285,1.17624,1.11349,2.0361,70.31,-0.2433,0.0635,0.3069,1168.6685,0.159818,-460.137781,-460.12943,-460.128485,-460.171014,32.244,-1795.1037011381,-1806.7496406691,-1817.4179211781,-1666.1907622141 -gdb_114350,OCC1OC2C(O)C2O1,2.7092,1.65146,1.37184,2.7511,63.49,-0.235,0.0651,0.3002,975.6084,0.136066,-496.061293,-496.053481,-496.052537,-496.093539,30.096,-1610.7735598971,-1620.979993782,-1630.46290979,-1494.3562076901 -gdb_114351,CC1CC2C(CO)CC12,3.14438,0.98561,0.95552,1.2548,85.46,-0.2572,0.0764,0.3335,1388.5718,0.205943,-388.260174,-388.250833,-388.249889,-388.294467,35.816,-2144.5728758731,-2159.1530474881,-2172.193939526,-1990.0952202891 -gdb_114352,CC1CC2C(CO)OC12,2.79855,1.18992,1.0977,2.5665,77.96,-0.2448,0.0602,0.305,1229.4854,0.182758,-424.190525,-424.181669,-424.180724,-424.224388,33.754,-1964.5342686831,-1977.6410491661,-1989.495321685,-1822.901722329 -gdb_114353,CC1NC2C(CO)OC12,2.80258,1.23061,1.14134,3.57,74.69,-0.2254,0.0608,0.2863,1185.0862,0.171289,-440.232693,-440.224002,-440.223058,-440.266208,33.174,-1842.390896851,-1854.712036066,-1865.973940089,-1706.917351332 -gdb_114354,CC1OC2C(CO)CC12,2.87562,1.12225,1.08529,0.5432,78.26,-0.2387,0.0757,0.3144,1252.877,0.182257,-424.189532,-424.180508,-424.179564,-424.22357,34.07,-1963.9111522461,-1976.9125112171,-1988.767411245,-1822.3884199671 -gdb_114355,CC1OC2C(CO)NC12,2.75119,1.24841,1.16462,3.1276,74.62,-0.2355,0.0614,0.2969,1170.9273,0.171531,-440.233761,-440.225158,-440.224214,-440.267245,32.93,-1843.0610764631,-1855.4374364701,-1866.699340493,-1707.5680781651 -gdb_114356,CC1OC2C(CO)OC12,2.77111,1.28887,1.19128,2.4775,70.93,-0.2509,0.0506,0.3015,1136.2588,0.158698,-460.116787,-460.108244,-460.1073,-460.150225,32.146,-1781.9297771921,-1793.455234995,-1804.124143013,-1653.1454776131 -gdb_114357,CCC1CC2C(C)CC12,3.08902,0.98293,0.95146,0.1472,92.6,-0.2565,0.0806,0.3371,1451.3879,0.229245,-352.340272,-352.330689,-352.329745,-352.374778,37.136,-2331.1683246041,-2347.3743720381,-2361.601256086,-2163.709390337 -gdb_114358,CCC1CC2C(C)OC12,2.85822,1.10246,1.06903,1.5141,85.44,-0.2362,0.0803,0.3165,1321.7852,0.205696,-388.269151,-388.259939,-388.258995,-388.30326,35.32,-2150.2060241661,-2164.8671444421,-2177.90803648,-1995.6129069261 -gdb_114359,CCC1CC2C(O)CC12,3.11466,1.00983,0.97281,1.3235,85.38,-0.2475,0.0727,0.3202,1379.6565,0.206082,-388.266213,-388.256967,-388.256023,-388.300328,35.755,-2148.3624027241,-2163.0021876941,-2176.043079732,-1993.7730505381 -gdb_114360,CCC1OC2C(C)CC12,2.80877,1.15619,1.07563,1.5259,85.56,-0.2366,0.0777,0.3142,1303.5187,0.205656,-388.269666,-388.260393,-388.259449,-388.30388,35.37,-2150.529191301,-2165.1520335281,-2178.192925566,-1996.001962506 -gdb_114361,CCC1OC2C(C)OC12,2.76063,1.25505,1.16832,0.9718,78.48,-0.2432,0.0681,0.3114,1205.9994,0.181723,-424.196403,-424.187459,-424.186515,-424.230165,33.716,-1968.222766585,-1981.274326276,-1993.129226304,-1826.526841822 -gdb_114362,CCC1OC2C(O)CC12,2.78745,1.23038,1.14024,2.5019,77.82,-0.2439,0.0617,0.3057,1211.0529,0.182771,-424.197135,-424.188421,-424.187477,-424.231035,33.486,-1968.6821031731,-1981.877989934,-1993.732889962,-1827.072774652 -gdb_114363,COC1CC2C(C)CC12,3.11321,1.05405,1.03292,0.9749,86,-0.2414,0.0788,0.3201,1341.2631,0.20574,-388.258306,-388.249081,-388.248137,-388.292404,35.292,-2143.4006890611,-2158.05365172,-2171.094543758,-1988.800669222 -gdb_114364,COC1CC2C(C)OC12,3.0677,1.12289,1.10317,2.4992,79.13,-0.2371,0.0706,0.3077,1259.2276,0.181592,-424.180848,-424.171801,-424.170856,-424.215195,33.694,-1958.4618640901,-1971.4487903541,-1983.303062873,-1817.1330320921 -gdb_114365,COC1CC2C(O)CC12,2.52407,1.44017,1.3187,2.3708,78.13,-0.2433,0.0669,0.3101,1107.5253,0.183111,-424.184851,-424.176359,-424.175415,-424.217767,33.263,-1960.9737826171,-1974.308976376,-1986.163876404,-1818.7469852401 -gdb_114366,OCC1CC2C(O)CC12,3.13623,1.01441,0.98597,0.8195,78.2,-0.2481,0.069,0.3171,1313.6159,0.182735,-424.186734,-424.17773,-424.176786,-424.22075,34.401,-1962.1553820641,-1975.169291215,-1987.024191243,-1820.618844587 -gdb_114367,OCC1CC2C(O)CN12,3.23413,1.1071,1.03219,3.1,74.36,-0.2193,0.0512,0.2706,1233.3724,0.171368,-440.221932,-440.213191,-440.212247,-440.255756,33.346,-1835.6382725021,-1847.9280362671,-1859.18994029,-1700.3586272641 -gdb_114368,OCC1OC2C(O)CC12,2.83543,1.23472,1.14179,2.2938,70.38,-0.2515,0.0436,0.2951,1154.3327,0.15967,-460.117132,-460.108764,-460.10782,-460.15071,32.047,-1782.1462677971,-1793.7815396751,-1804.450447693,-1653.449819478 -gdb_114369,CCC1CC2C(C=O)C12,2.42679,1.15646,0.9248,3.4618,83.95,-0.2368,-0.019,0.2179,1353.5606,0.182019,-387.071721,-387.06266,-387.061716,-387.105953,34.011,-2026.6595422101,-2039.6383108571,-2051.493210885,-1885.5145703491 -gdb_114370,CCC1CC2C(C=O)N12,2.43172,1.21685,0.95813,3.4768,81,-0.2457,-0.0345,0.2112,1301.4413,0.170138,-403.106324,-403.097342,-403.096398,-403.140612,33.28,-1899.7690647931,-1911.9082263981,-1923.170130421,-1765.0366074031 -gdb_114371,CCC1CC2C1N2C=O,6.219,0.77267,0.73294,3.8581,82.65,-0.2393,0.0046,0.2439,1577.2805,0.170092,-403.127411,-403.118405,-403.117461,-403.161466,33.176,-1913.0013470761,-1925.1254484651,-1936.387352488,-1778.1226800891 -gdb_114372,CCC1CN2C(C=O)C12,2.42767,1.3839,1.09989,2.1197,80.08,-0.2414,-0.0387,0.2026,1194.8668,0.170216,-403.107088,-403.098031,-403.097086,-403.141486,33.133,-1900.248481669,-1912.3405800991,-1923.601856613,-1765.585050269 -gdb_114373,CCC1OC2C(C=O)C12,2.29993,1.27198,0.99165,3.3895,76.75,-0.2342,-0.0225,0.2118,1264.2657,0.157748,-422.991606,-422.982767,-422.981823,-423.025764,32.525,-1840.0534258261,-1851.3937684741,-1862.062676492,-1711.976956399 -gdb_114374,COC1CC2C(C=O)C12,2.44536,1.28721,0.99751,4.3196,77.24,-0.2335,-0.013,0.2205,1243.0195,0.158128,-422.991574,-422.98274,-422.981795,-423.025627,32.345,-1840.0333455381,-1851.376825731,-1862.04510624,-1711.8909876661 -gdb_114375,COC1CC2C1N2C=O,6.43946,0.80628,0.7622,3.6207,75.95,-0.2445,0.0016,0.246,1483.9772,0.146056,-439.040985,-439.032209,-439.031265,-439.074878,31.591,-1722.4350213931,-1732.925716855,-1743.001628868,-1600.5696360481 -gdb_114376,COC1CN2C(C=O)C12,2.34664,1.60671,1.23165,2.341,72.52,-0.2421,-0.0266,0.2155,1074.944,0.146217,-439.023877,-439.01518,-439.014236,-439.057718,31.366,-1711.6995974211,-1722.2398660941,-1732.315778107,-1589.8015816081 -gdb_114377,OCC1CC2C(C=O)C12,2.48925,1.3549,1.07575,2.2546,76.64,-0.2397,-0.0279,0.2118,1173.8082,0.158514,-422.993055,-422.984116,-422.983172,-423.027041,32.764,-1840.9626863671,-1852.240278115,-1862.909186133,-1712.778285392 -gdb_114378,OCC1CC2C(C=O)N12,2.12661,1.82054,1.25179,4.148,72.76,-0.2432,-0.0488,0.1944,1043.5813,0.147203,-439.025549,-439.017103,-439.016159,-439.058939,31.375,-1712.7487924691,-1723.4465659011,-1733.522477914,-1590.5677700971 -gdb_114379,OCC1CC2C1N2C=O,6.48149,0.77676,0.73654,4.5369,75.42,-0.2408,0.0034,0.2441,1503.234,0.146599,-439.047056,-439.038255,-439.037311,-439.081016,31.895,-1726.2446285321,-1736.7196362691,-1746.795548282,-1604.4212862901 -gdb_114380,OCC1CN2C(C=O)C12,2.46847,1.39519,1.10704,1.7678,72.76,-0.2435,-0.0465,0.1971,1135.7668,0.146892,-439.027447,-439.01859,-439.017646,-439.061811,31.905,-1713.939804551,-1724.379671784,-1734.455583797,-1592.369975945 -gdb_114381,OCC1OC2C(C=O)C12,2.55741,1.22733,0.98291,3.0658,69.68,-0.2428,-0.03,0.2128,1211.6888,0.134646,-458.912091,-458.903645,-458.9027,-458.945922,30.955,-1653.8238148421,-1663.63303553,-1673.115324029,-1538.657088072 -gdb_114382,CC1(C)C2C(CO)CN12,3.36629,1.02159,0.95414,2.6615,82.65,-0.2228,0.0702,0.293,1352.5711,0.193153,-404.297434,-404.287703,-404.286759,-404.331798,36.804,-2019.3496898691,-2032.7959527211,-2045.243848754,-1871.2939613911 -gdb_114383,CC1(C)C2CC(CO)C12,3.22613,1.02222,0.94579,1.2032,86.28,-0.2461,0.0779,0.324,1376.688,0.204865,-388.257779,-388.248,-388.247055,-388.29199,37.575,-2143.0699918181,-2157.3753144911,-2170.41557902,-1988.5408804961 -gdb_114384,CC1(C)C2CC(CO)N12,2.45723,1.29019,1.12333,2.6373,82.28,-0.2307,0.0659,0.2966,1229.3456,0.193532,-404.299082,-404.289602,-404.288658,-404.332934,36.587,-2020.3838247011,-2033.9875923121,-2046.435488345,-1872.0068116151 -gdb_114385,CC1(C)C2OC(CO)C12,3.43864,1.07401,0.99468,2.5297,78.77,-0.2385,0.0667,0.3052,1294.0865,0.181138,-424.179961,-424.170606,-424.169662,-424.213781,35.787,-1957.9052636071,-1970.6989170991,-1982.5538171271,-1816.245734366 -gdb_114386,CC1(O)C2CC(CO)C12,3.26505,1.02824,0.95049,1.3909,78.93,-0.2409,0.0752,0.3161,1322.2412,0.180998,-424.182141,-424.172604,-424.17166,-424.216143,36.534,-1959.2732332271,-1971.952680081,-1983.807580109,-1817.7279106241 -gdb_114387,CC1(O)C2OC(CO)C12,3.47221,1.07986,0.99932,2.1208,71.42,-0.2335,0.0619,0.2954,1240.7841,0.157342,-460.102899,-460.093831,-460.092887,-460.136467,34.665,-1773.2149322001,-1784.410947778,-1795.079855796,-1644.512208791 -gdb_114388,CCC1CC2C1C2(C)C,3.70428,0.90831,0.87641,0.1456,93.8,-0.2453,0.0916,0.3369,1523.493,0.228117,-352.341218,-352.331219,-352.330275,-352.375473,38.832,-2331.7619481181,-2347.7069518081,-2361.933835856,-2164.1455090921 -gdb_114389,CCC1CC2C1C2(C)O,3.78303,0.90811,0.87907,1.2335,86.28,-0.2399,0.0768,0.3167,1470.6515,0.204331,-388.265177,-388.255446,-388.254502,-388.299171,37.761,-2147.7123034001,-2162.0477465051,-2175.088638543,-1993.0470226251 -gdb_114390,CCC1OC2C1C2(C)C,4.00472,0.95003,0.90086,1.5128,86.74,-0.2275,0.0844,0.3119,1450.8809,0.203888,-388.263289,-388.253449,-388.252505,-388.297509,37.445,-2146.527566408,-2160.794611032,-2173.83550307,-1992.004102667 -gdb_114391,CCC1OC2C1C2(C)O,4.09451,0.94969,0.90291,0.4078,79.21,-0.2228,0.0712,0.294,1398.9864,0.18019,-424.186079,-424.176547,-424.175603,-424.219993,36.308,-1961.7443636691,-1974.4269480681,-1986.281848096,-1820.143820274 -gdb_114392,COC1CC2C1C2(C)C,3.77774,0.95125,0.91967,0.8857,87.23,-0.2369,0.0914,0.3283,1432.7356,0.204138,-388.255813,-388.246062,-388.245118,-388.289866,37.232,-2141.836309124,-2156.159202049,-2169.200094087,-1987.20805138 -gdb_114393,COC1CC2C1C2(C)O,3.86233,0.95115,0.92285,2.1974,79.79,-0.2381,0.074,0.3121,1380.4736,0.180308,-424.179412,-424.16992,-424.168976,-424.213221,36.172,-1957.5607611661,-1970.268445925,-1982.123345953,-1815.8943293261 -gdb_114394,COC1CN2C1C2(C)C,3.96376,0.9664,0.92576,2.1344,83.57,-0.22,0.0836,0.3036,1402.5394,0.192339,-404.29433,-404.28466,-404.283716,-404.328395,36.477,-2017.401901933,-2030.886442834,-2043.334338867,-1869.1585482641 -gdb_114395,CCC1CC2C1CC2=O,3.47141,0.99643,0.95984,3.0523,82.69,-0.2357,-0.0164,0.2194,1346.1244,0.182163,-387.089575,-387.080754,-387.07981,-387.123693,33.548,-2037.8630878961,-2050.9924587031,-2062.847358731,-1896.6465800091 -gdb_114396,CCC1CC2C1NC2=O,3.2352,1.06141,1.04559,3.8109,79.09,-0.2415,0.0308,0.2723,1272.331,0.171749,-403.162536,-403.153957,-403.153013,-403.196108,32.58,-1935.0426007011,-1947.4346484331,-1958.696552456,-1799.8608468671 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-gdb_114497,CCN1CC2OC(=N)C12,3.40848,1.13278,0.95922,3.0781,78.21,-0.2228,0.0205,0.2433,1277.4878,0.159372,-419.169274,-419.160889,-419.159945,-419.202608,31.529,-1790.666584999,-1802.291189224,-1812.960097242,-1661.71285799 -gdb_114498,CCN1CC2OC(=O)C12,3.42233,1.13431,0.96323,4.6153,72.88,-0.2283,0.0032,0.2316,1254.0372,0.14742,-439.07326,-439.065035,-439.064091,-439.106518,30.49,-1742.687874368,-1753.5243272891,-1763.600239302,-1620.424020808 -gdb_114499,COC1CC2CC(=O)C12,2.60041,1.42316,1.08674,3.7521,76.25,-0.2354,-0.0172,0.2182,1165.9919,0.158033,-423.005406,-422.996788,-422.995843,-423.039626,31.892,-1848.7130500261,-1860.192072163,-1870.860352672,-1720.6754861571 -gdb_114500,COC1CC2NC(=O)C12,2.6991,1.43707,1.09954,4.5606,72.86,-0.2416,0.0279,0.2695,1134.8686,0.147671,-439.076143,-439.067813,-439.066868,-439.10949,30.982,-1744.496982815,-1755.2675472911,-1765.342831795,-1622.288977556 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-gdb_114505,OCC1CC2CC(=O)N12,2.36588,1.84897,1.30041,3.2539,71.85,-0.2452,-0.012,0.2332,1007.0317,0.14878,-439.073958,-439.066174,-439.06523,-439.10631,30.174,-1743.1258756501,-1754.2390600401,-1764.314972053,-1620.2934989361 -gdb_114506,OCC1CC2NC(=O)C12,2.70478,1.34423,1.04971,2.375,71.83,-0.2443,0.0252,0.2695,1153.8851,0.148301,-439.083047,-439.074695,-439.073751,-439.11643,31.303,-1748.8293049511,-1759.586064229,-1769.661976242,-1626.643890016 -gdb_114507,OCC1CC2OC(=N)C12,2.77339,1.32208,1.04964,1.4052,72.69,-0.2596,0.0229,0.2826,1159.9473,0.148007,-439.060032,-439.051743,-439.050799,-439.093418,31.033,-1734.3871853161,-1745.183477661,-1755.259389674,-1612.203652908 -gdb_114508,OCC1CC2OC(=O)C12,2.78631,1.33318,1.0576,2.927,67.61,-0.2719,0.0057,0.2776,1135.1527,0.136011,-458.964584,-458.956451,-458.955507,-458.997895,29.996,-1686.7636447791,-1696.769275784,-1706.252191792,-1571.270613329 -gdb_114509,OCC1CN2CC(=O)C12,2.72818,1.30822,1.02667,1.331,71.69,-0.2333,-0.0328,0.2005,1174.2056,0.147052,-439.042435,-439.03397,-439.033026,-439.07626,31.236,-1723.3449094431,-1734.0307602041,-1744.106672217,-1601.436853486 -gdb_114510,OCC1OC2CC(=O)C12,2.76105,1.34548,1.08511,2.6689,68.42,-0.2534,-0.036,0.2174,1124.1388,0.135027,-458.936856,-458.928708,-458.927763,-458.970193,30.405,-1669.3640752271,-1679.360293597,-1688.842582096,-1553.887359011 -gdb_114511,CC1CC2CC(CO)C12,2.37918,1.30992,0.99795,1.2701,85.22,-0.2572,0.0731,0.3303,1289.9871,0.206195,-388.255848,-388.246556,-388.245611,-388.29009,35.686,-2141.8582719391,-2156.4691914951,-2169.509456024,-1987.3486133961 -gdb_114512,CC1CC2OC(CO)C12,2.51337,1.33259,1.04547,2.6157,77.97,-0.2422,0.0669,0.309,1224.7495,0.182699,-424.185412,-424.176516,-424.175572,-424.219306,33.849,-1961.3258151661,-1974.407495289,-1986.262395317,-1819.712721591 -gdb_114513,CC1OC2CC(CO)C12,2.66108,1.23859,0.99495,2.5693,78.07,-0.2376,0.0632,0.3007,1258.0705,0.182246,-424.183623,-424.174548,-424.173604,-424.217894,34.136,-1960.2032015651,-1973.1725575771,-1985.027457605,-1818.8266788831 -gdb_114514,CCC1CC2CC(C)C12,2.35126,1.35357,1.03955,0.1335,91.98,-0.2578,0.0694,0.3272,1308.0405,0.229691,-352.33476,-352.325277,-352.324333,-352.369221,36.892,-2327.7094949961,-2343.9782933301,-2358.205177378,-2160.222322824 -gdb_114515,CCC1CC2CC(O)C12,2.42443,1.34207,1.02768,1.4165,85.18,-0.2482,0.0651,0.3134,1278.6174,0.205973,-388.263227,-388.253914,-388.25297,-388.297676,35.779,-2146.48866085,-2161.0864027171,-2174.127294755,-1992.1088966701 -gdb_114516,CCC1CC2OC(C)C12,2.64913,1.22824,0.9899,1.699,85.31,-0.2337,0.0745,0.3081,1319.1704,0.20553,-388.263278,-388.253917,-388.252972,-388.297828,35.486,-2146.5206638091,-2161.0882852441,-2174.128549773,-1992.204278038 -gdb_114517,CCC1OC2CC(C)C12,2.48503,1.31262,1.0267,1.66,85.46,-0.2337,0.0757,0.3094,1293.5838,0.205627,-388.26372,-388.254413,-388.253468,-388.298004,35.463,-2146.798022787,-2161.399529708,-2174.439794237,-1992.314719622 -gdb_114518,CCC1OC2CC(O)C12,2.52062,1.35266,1.05318,0.5824,77.97,-0.2419,0.0614,0.3033,1226.6474,0.182236,-424.190961,-424.181998,-424.181054,-424.224796,34.166,-1964.8078626071,-1977.8474996271,-1989.702399655,-1823.1577460011 -gdb_114519,CCC1OC2CN(C)C12,2.92495,1.20104,1.0009,1.9872,83.45,-0.2112,0.0788,0.29,1307.5249,0.193521,-404.303007,-404.293788,-404.292844,-404.337102,34.571,-2022.846797526,-2036.614344986,-2049.062241019,-1874.6222691271 -gdb_114520,CCN1CC2OC(C)C12,2.94395,1.18873,1.00005,1.993,83.37,-0.2117,0.0794,0.2911,1301.6199,0.193522,-404.305703,-404.296583,-404.295639,-404.339595,34.574,-2024.53856179,-2038.368232641,-2050.816128674,-1876.186649064 -gdb_114521,CN1CC2OC(CO)C12,2.99472,1.20821,1.01357,3.2475,75.73,-0.2153,0.0626,0.2779,1240.9888,0.170648,-440.223865,-440.215075,-440.214131,-440.257544,32.952,-1836.851247399,-1849.110263223,-1860.372167246,-1701.480613356 -gdb_114522,COC1CC2CC(C)C12,2.55904,1.36979,1.06484,1.0297,85.7,-0.2418,0.0703,0.312,1249.7124,0.205753,-388.255061,-388.245792,-388.244847,-388.289337,35.244,-2141.3644223561,-2155.989774619,-2169.030039148,-1986.876099119 -gdb_114523,COC1CC2CC(O)C12,2.34831,1.56947,1.14474,2.957,78.17,-0.2416,0.0629,0.3046,1151.6577,0.182999,-424.186441,-424.177782,-424.176838,-424.219863,33.456,-1961.9715219271,-1975.2019216831,-1987.056821711,-1820.062244104 -gdb_114524,COC1CC2OC(C)C12,2.64305,1.39226,1.09101,2.1072,78.78,-0.2341,0.0702,0.3043,1195.6058,0.181816,-424.182726,-424.173761,-424.172817,-424.216569,33.691,-1959.6403259921,-1972.6787079941,-1984.533608022,-1817.995229458 -gdb_114525,COC1CN2CC(C)C12,2.4604,1.44858,1.08534,1.4464,82.15,-0.2099,0.0607,0.2706,1215.4824,0.194344,-404.288546,-404.27943,-404.278486,-404.322838,34.17,-2013.772389877,-2027.604570764,-2040.052466797,-1865.671480751 -gdb_114526,COC1CN2CC(O)C12,2.43469,1.51861,1.12201,0.5199,75.45,-0.2125,0.0527,0.2652,1153.0163,0.170234,-440.208518,-440.199512,-440.198568,-440.242769,33.21,-1827.2208667761,-1839.3443406561,-1850.606244679,-1692.209167881 -gdb_114527,OCC1CC2CC(O)C12,2.44879,1.37007,1.04338,2.1587,77.99,-0.2503,0.0645,0.3149,1210.4524,0.182636,-424.184873,-424.175805,-424.17486,-424.218991,34.509,-1960.9875878151,-1973.9613363901,-1985.815608909,-1819.515056256 -gdb_114528,OCC1CN2CC(O)C12,2.56301,1.36129,1.04672,2.8589,74.41,-0.2109,0.0523,0.2632,1188.1751,0.17129,-440.217915,-440.209036,-440.208092,-440.251758,33.391,-1833.117568849,-1845.3207363721,-1856.582640395,-1697.849846282 -gdb_114529,OCC1OC2CC(O)C12,2.55441,1.36987,1.07289,1.6928,70.64,-0.25,0.0529,0.303,1159.3244,0.15924,-460.112328,-460.103783,-460.102839,-460.14576,32.535,-1779.1317145611,-1790.655917346,-1801.324825364,-1650.343649928 -gdb_114530,CCC1CC2CC(C1)O2,3.49051,1.10739,0.99931,1.5599,84.25,-0.2354,0.0746,0.31,1310.1901,0.20815,-388.290195,-388.281809,-388.280865,-388.323201,33.394,-2163.411323562,-2178.5907662721,-2191.63165831,-2008.1260638951 -gdb_114531,CCC1CC2CC(C2)C1,3.36219,1.09349,0.98592,0.0861,91.85,-0.2712,0.0796,0.3508,1358.9496,0.232216,-352.365832,-352.357279,-352.356334,-352.398799,34.794,-2347.2074546441,-2364.0598363481,-2378.286092887,-2178.7827840261 -gdb_114532,CCC1CC2CC(C2)O1,3.47414,1.16778,1.05106,1.2738,85.36,-0.2337,0.0844,0.318,1272.6055,0.207932,-388.288605,-388.280263,-388.279319,-388.321419,33.5,-2162.4135842521,-2177.6206373581,-2190.661529396,-2007.0078428571 -gdb_114533,CCC1CN2CC(C2)O1,3.58921,1.18396,1.06552,0.301,81.82,-0.2082,0.084,0.2922,1238.9248,0.196269,-404.313803,-404.305587,-404.304642,-404.346583,32.631,-2029.62138469,-2044.0183236771,-2056.465592201,-1880.571681956 -gdb_114534,CCC1OC2CC(C2)O1,3.65786,1.21317,1.09798,1.3359,78.38,-0.2406,0.0915,0.3322,1206.1332,0.183714,-424.213557,-424.205468,-424.204524,-424.246158,32.137,-1978.9870559711,-1992.575135857,-2004.430035885,-1836.562593259 -gdb_114535,COC1CC2CC(C1)O2,3.32313,1.26923,1.18292,1.709,77.75,-0.2348,0.082,0.3169,1148.8035,0.184313,-424.208648,-424.2006,-424.199656,-424.241173,31.687,-1975.9066142901,-1989.5204220451,-2001.375322073,-1833.4344608941 -gdb_114536,COC1CC2CC(C2)C1,3.493,1.14212,1.03173,1.0574,85.31,-0.2432,0.0793,0.3225,1277.2016,0.208274,-388.281413,-388.273049,-388.272104,-388.314378,33.215,-2157.900539524,-2173.0937874321,-2186.134051961,-2002.589551988 -gdb_114537,COC1CC2CC(C2)O1,3.31551,1.34499,1.23711,0.5368,78.3,-0.2501,0.0884,0.3386,1118.2773,0.184427,-424.212734,-424.204731,-424.203787,-424.245168,31.636,-1978.4706160641,-1992.112661724,-2003.967561752,-1835.941359349 -gdb_114538,COC1CN2CC(C2)O1,3.4547,1.35365,1.24127,0.9961,74.87,-0.2125,0.0888,0.3013,1093.1954,0.172704,-440.2383,-440.230431,-440.229487,-440.270659,30.792,-1845.909339814,-1858.746291427,-1870.00819545,-1709.7103938911 -gdb_114539,OCC1CC2CC(C1)O2,3.31174,1.18732,1.08389,2.7641,77.06,-0.2336,0.0737,0.3074,1192.5224,0.184652,-424.211002,-424.202775,-424.201831,-424.24397,32.188,-1977.3837704761,-1990.88525412,-2002.740154148,-1835.1896035671 -gdb_114540,OCC1CC2CC(C2)C1,3.41603,1.10717,0.99638,1.2413,84.76,-0.2617,0.078,0.3398,1291.6355,0.208747,-388.287441,-388.279085,-388.27814,-388.320304,33.536,-2161.6831637761,-2176.881431756,-2189.921696285,-2006.308170322 -gdb_114541,OCC1CC2CC(C2)O1,3.50239,1.19168,1.06661,2.6782,77.83,-0.2435,0.0796,0.3231,1201.4087,0.185026,-424.211864,-424.203959,-424.203015,-424.244306,31.822,-1977.9246832341,-1991.6282247761,-2003.483124804,-1835.400446591 -gdb_114542,OCC1CN2CC(C2)O1,3.61186,1.20964,1.08296,1.6484,74.29,-0.2169,0.0787,0.2956,1167.0872,0.173263,-440.236537,-440.228731,-440.227787,-440.269027,31.002,-1844.803041447,-1857.6795261271,-1868.94143015,-1708.686299203 -gdb_114543,OCC1OC2CC(C2)O1,3.33376,1.34441,1.30781,0.7403,71.2,-0.2361,0.076,0.3121,1061.5124,0.159689,-460.129297,-460.121128,-460.120184,-460.162576,30.989,-1789.7799147821,-1801.540060951,-1812.208968969,-1660.895841272 -gdb_114544,CC12CC(C1)CC2CO,2.52418,1.38854,1.087,1.3465,85.23,-0.2614,0.0791,0.3405,1217.2523,0.207118,-388.283498,-388.274674,-388.27373,-388.316556,35.155,-2159.2088957891,-2174.1134895571,-2187.154381595,-2003.9562665901 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-gdb_114553,COC1CC2CC1(C)C2,2.53629,1.48866,1.15212,0.9056,85.96,-0.245,0.0894,0.3344,1187.6711,0.206578,-388.281721,-388.272889,-388.271945,-388.3148,34.807,-2158.0938122961,-2172.9933859921,-2186.03427803,-2002.8543607861 -gdb_114554,COC1CC2CC1(C)O2,2.64359,1.47844,1.16427,1.5361,78.39,-0.2391,0.0883,0.3274,1148.7917,0.182247,-424.204906,-424.196196,-424.195252,-424.238006,33.634,-1973.5584756121,-1986.7568724091,-1998.611772437,-1831.447139891 -gdb_114555,COC1CC2CC1(O)C2,2.62942,1.49587,1.16883,2.0048,78.44,-0.2469,0.0858,0.3327,1137.5975,0.183362,-424.20984,-424.201432,-424.200487,-424.242545,33.376,-1976.6546050181,-1990.042509533,-2001.896782052,-1834.295403242 -gdb_114556,COC1CN2CC1(O)C2,2.66348,1.50704,1.17247,0.6383,74.8,-0.2188,0.0664,0.2852,1117.5482,0.171576,-440.231832,-440.223468,-440.222523,-440.264576,32.641,-1841.850611602,-1854.3769462601,-1865.638222774,-1705.893256644 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-gdb_114617,CCC12NC1CC2OC,2.16425,1.41735,0.99975,2.0641,83.29,-0.2217,0.0736,0.2953,1298.0776,0.193083,-404.297141,-404.287408,-404.286464,-404.332006,35.892,-2019.165829732,-2032.6108375661,-2045.058733599,-1871.424483263 -gdb_114618,CCC12OC1CC2CO,2.29452,1.29266,0.96229,1.0519,78.61,-0.2452,0.0773,0.3225,1302.6674,0.180966,-424.189574,-424.179937,-424.178993,-424.224315,35.577,-1963.9375076241,-1976.554203578,-1988.409103606,-1822.855914172 -gdb_114619,CCC12OC1CC2OC,2.20347,1.43105,1.00732,2.5047,79.43,-0.2441,0.0752,0.3193,1274.7844,0.180224,-424.183068,-424.173385,-424.172441,-424.218008,35.241,-1959.8549340701,-1972.44276461,-1984.297664638,-1818.898214909 -gdb_114620,CCC1CC2CC12CC,2.11615,1.27139,0.93477,0.2994,92.87,-0.2402,0.0807,0.3209,1419.7346,0.228548,-352.341776,-352.331721,-352.330777,-352.376785,38.282,-2332.11209814,-2348.0219613261,-2362.248845374,-2164.9688009 -gdb_114621,CCC1CC2CC12CO,2.11732,1.30451,0.94692,1.5285,86.15,-0.2482,0.0692,0.3175,1360.3081,0.205148,-388.26218,-388.252342,-388.251398,-388.297042,36.955,-2145.8316589271,-2160.0999585691,-2173.140850607,-1991.711055964 -gdb_114622,CCC1CC2CC12OC,2.30952,1.26585,0.96031,0.9322,85.96,-0.2413,0.0836,0.3249,1355.3467,0.204553,-388.255287,-388.245474,-388.24453,-388.290048,36.759,-2141.5062393901,-2155.7902267571,-2168.831118795,-1987.3222580181 -gdb_114623,CCC1CC2NC12CO,2.17813,1.31262,0.9577,1.6222,82.36,-0.2304,0.0636,0.2941,1329.6268,0.193986,-404.304086,-404.294489,-404.293544,-404.338649,36.071,-2023.523879737,-2037.0542287951,-2049.501497319,-1875.59302555 -gdb_114624,CCC1CC2OC12CC,3.15494,1.02807,0.89252,1.6981,85.72,-0.2426,0.0899,0.3325,1445.9034,0.204324,-388.269894,-388.260025,-388.259081,-388.304774,36.858,-2150.6722633531,-2164.9211102161,-2177.962002254,-1996.5629555521 -gdb_114625,CCC1CC2OC12CO,3.25353,1.03098,0.8984,1.9856,78.36,-0.2558,0.0815,0.3373,1382.1809,0.181425,-424.191826,-424.182468,-424.181524,-424.226053,35.114,-1965.3506578921,-1978.142428857,-1989.9973288851,-1823.946524814 -gdb_114626,CCC1CN2CC12CO,3.33632,1.00154,0.89545,2.5909,81.66,-0.2362,0.072,0.3081,1405.5657,0.194398,-404.304694,-404.295356,-404.294412,-404.338884,35.413,-2023.905405209,-2037.5982790981,-2050.046175131,-1875.740490165 -gdb_114627,CCC1OC2CC12CC,2.31801,1.24198,0.94572,1.7197,85.73,-0.2275,0.0752,0.3028,1376.2957,0.204378,-388.260988,-388.25116,-388.250216,-388.295876,36.848,-2145.083668199,-2159.3582429311,-2172.399134969,-1990.97938047 -gdb_114628,CCC1OC2CC12CO,2.30255,1.26574,0.95273,1.407,78.6,-0.2353,0.0663,0.3015,1319.7197,0.18119,-424.182501,-424.172972,-424.172028,-424.217183,35.407,-1959.4991364671,-1972.1836033931,-1984.038503421,-1818.380519984 -gdb_114629,CCC1OC2CC12OC,2.54238,1.23541,0.97104,2.0217,78.95,-0.2299,0.0774,0.3073,1313.7792,0.180272,-424.172418,-424.162796,-424.161852,-424.207133,35.374,-1953.1719632201,-1965.7980718091,-1977.652971837,-1812.074054534 -gdb_114630,COC12CC1CC2CO,1.8755,1.72969,1.07309,2.195,79.11,-0.2379,0.0685,0.3063,1198.9459,0.181343,-424.177714,-424.168226,-424.167282,-424.211943,35.404,-1956.4952508841,-1969.2054456791,-1981.060345707,-1815.0923728241 -gdb_114631,COC12CC1OC2CO,2.64047,1.2315,0.97832,2.5568,71.48,-0.2415,0.0584,0.2999,1250.915,0.157332,-460.09338,-460.084192,-460.083247,-460.127687,33.724,-1767.2416740291,-1778.362388527,-1789.030669036,-1639.002679771 -gdb_114632,COC1CC2CC12CO,2.13979,1.41575,1.00843,1.884,79.32,-0.2415,0.078,0.3195,1265.7477,0.18135,-424.181326,-424.171695,-424.170751,-424.21632,35.266,-1958.7618133921,-1971.3822744001,-1983.237174428,-1817.8389797171 -gdb_114633,COC1CC2CC12OC,2.2889,1.40527,1.02713,0.9204,79.65,-0.2392,0.0857,0.3249,1256.2369,0.180766,-424.173473,-424.163907,-424.162963,-424.208056,35.039,-1953.8339852151,-1966.4952343081,-1978.350134336,-1812.653245341 -gdb_114634,COC1CC2NC12CO,1.85694,1.77515,1.06991,2.1496,76.03,-0.232,0.0564,0.2884,1181.2945,0.1703,-440.218859,-440.209649,-440.208705,-440.252828,34.274,-1833.7099373451,-1845.7053993891,-1856.967303412,-1698.5212809121 -gdb_114635,COC1CC2OC12CO,2.26674,1.40771,1.0062,2.6873,72.18,-0.2487,0.064,0.3127,1232.4947,0.156977,-460.102376,-460.092976,-460.092031,-460.137327,33.774,-1772.8867449931,-1783.8744275831,-1794.5427080921,-1645.0518665311 -gdb_114636,COC1CN2CC12CO,2.19284,1.3977,1.00472,1.7876,75.62,-0.2362,0.0587,0.2949,1251.9782,0.169756,-440.217765,-440.208276,-440.207332,-440.252753,34.352,-1833.023442499,-1844.843829532,-1856.105733555,-1698.474217737 -gdb_114637,OCC1CC2CC12CO,1.97738,1.67517,1.08091,3.0452,78.94,-0.2378,0.0548,0.2927,1180.9049,0.183012,-424.19001,-424.181037,-424.180092,-424.223453,34.702,-1964.211101548,-1977.2444634781,-1989.098735997,-1822.315001414 -gdb_114638,OCC1CC2NC12CO,2.02256,1.71296,1.10364,2.0186,75.38,-0.2283,0.0593,0.2876,1146.5063,0.171555,-440.231694,-440.222842,-440.221898,-440.26506,33.96,-1841.76401536,-1853.984125626,-1865.246029649,-1706.196971 -gdb_114639,OCC1CC2OC12CO,2.30162,1.31745,0.97225,0.618,71.28,-0.2558,0.0656,0.3213,1245.2095,0.157818,-460.110979,-460.101673,-460.100729,-460.145547,34.051,-1778.2852049201,-1789.331873356,-1800.000781374,-1650.209990511 -gdb_114640,OCC1CN2CC12CO,3.40727,1.00457,0.8994,2.9403,74.66,-0.2377,0.066,0.3037,1341.0678,0.170951,-440.224643,-440.215519,-440.214574,-440.258715,34.132,-1837.3394494011,-1849.388877219,-1860.650153733,-1702.215426395 -gdb_114641,OCC1OC2CC12CO,1.97814,1.7175,1.08865,1.7297,71.19,-0.241,0.0399,0.281,1138.1899,0.158708,-460.104724,-460.095944,-460.095,-460.138133,33.315,-1774.3601361251,-1785.736874295,-1796.405782313,-1645.557638785 -gdb_114642,CCC1CC2CC1C2=O,2.83479,1.25169,1.10482,2.8829,82.01,-0.2311,-0.0013,0.2298,1217.0334,0.183893,-387.10376,-387.09544,-387.094495,-387.136718,32.504,-2046.7643030611,-2060.2080558771,-2072.062328396,-1904.819884734 -gdb_114643,CCC1CC2NC1C2=O,2.81947,1.27548,1.11526,3.4545,78.21,-0.2407,-0.0101,0.2305,1189.8751,0.172327,-403.138835,-403.130604,-403.12966,-403.17177,31.837,-1920.170009892,-1932.7804307561,-1944.042334779,-1784.588532825 -gdb_114644,CCC1CC2OC1C2=O,2.89592,1.25335,1.0995,2.6977,74.63,-0.248,-0.0141,0.2339,1185.4773,0.15948,-423.019306,-423.011106,-423.010162,-423.05232,31.262,-1857.435425126,-1869.176746025,-1879.845654043,-1728.6410854031 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-gdb_114665,COC1CC2CC1C2O,3.28082,1.17292,1.06288,1.9204,78.65,-0.2443,0.0771,0.3215,1229.5781,0.183431,-424.199281,-424.190795,-424.189851,-424.232166,33.2,-1970.0287374871,-1983.3676963001,-1995.222596328,-1827.7824873311 -gdb_114666,COC1CC2OC1C2C,3.29717,1.17654,1.05815,1.6185,78.58,-0.2424,0.0895,0.3319,1247.7779,0.182696,-424.196616,-424.187988,-424.187044,-424.229784,33.11,-1968.3564260021,-1981.6062785371,-1993.461178565,-1826.2877608931 -gdb_114667,COC1CC2OC1C2O,3.40726,1.17905,1.0651,2.2457,71.02,-0.252,0.0751,0.3271,1192.9986,0.159493,-460.120765,-460.112579,-460.111635,-460.153577,31.546,-1784.4260079941,-1796.1754865101,-1806.844394528,-1655.248887781 -gdb_114668,COC1OC2CC1C2C,3.26281,1.22688,1.10487,0.8254,78.98,-0.2427,0.0985,0.3412,1216.05,0.183071,-424.201878,-424.193346,-424.192402,-424.23488,32.946,-1971.6583783601,-1984.9684717591,-1996.823371787,-1829.485546757 -gdb_114669,COC1OC2CC1C2O,3.421,1.22613,1.11373,0.7151,71.56,-0.236,0.0692,0.3052,1160.4316,0.159493,-460.125897,-460.117665,-460.116721,-460.158594,31.734,-1787.6463841821,-1799.366997284,-1810.035905302,-1658.397100434 -gdb_114670,OCC1CC2CC1C2O,3.27781,1.09402,1.00542,0.8313,77.74,-0.2441,0.0718,0.3159,1261.4766,0.183738,-424.201108,-424.192488,-424.191544,-424.234199,33.765,-1971.17519643,-1984.4300690371,-1996.284969065,-1829.0582131281 -gdb_114671,OCC1CC2OC1C2O,3.50986,1.09071,1.00502,1.8784,70.42,-0.2533,0.0693,0.3227,1225.2073,0.16006,-460.125077,-460.116894,-460.11595,-460.157879,31.853,-1787.1318268021,-1798.883187845,-1809.552095863,-1657.9484314991 -gdb_114672,OCC1OC2CC1C2O,3.47368,1.14374,1.06594,2.3852,70.79,-0.2397,0.0611,0.3008,1182.8775,0.160279,-460.123917,-460.115872,-460.114928,-460.156422,31.782,-1786.4039163621,-1798.2418736471,-1808.910781665,-1657.0341508861 -gdb_114673,CCC1CC2CC1C=C2,3.14288,1.25436,1.19126,0.1611,88.85,-0.2312,0.0233,0.2545,1197.7217,0.209013,-351.172658,-351.164686,-351.163742,-351.204891,32.828,-2226.3316509921,-2241.7715099371,-2254.812401975,-2070.81735054 -gdb_114674,CCC1CC2OC1C=C2,3.26282,1.26673,1.19947,1.6277,81.06,-0.243,0.0121,0.2551,1155.9751,0.184799,-387.093684,-387.085877,-387.084933,-387.125901,31.491,-2040.441522377,-2054.2071873101,-2066.062087338,-1898.0321198811 -gdb_114675,CCC1OC2CC1C=C2,3.22251,1.33082,1.27119,1.3915,82,-0.2341,0.0091,0.2432,1122.7592,0.184634,-387.095264,-387.087491,-387.086547,-387.127392,31.533,-2041.432986597,-2055.219986836,-2067.074886864,-1898.9677358 -gdb_114676,CCC1OC2OC1C=C2,3.35841,1.34213,1.27867,1.7469,74.12,-0.2428,-0.0015,0.2413,1082.4135,0.160464,-423.019189,-423.011605,-423.010661,-423.051292,30.12,-1857.362006573,-1869.489873016,-1880.1587810341,-1727.996006151 -gdb_114677,COC1CC2CC1C=C2,3.21632,1.34812,1.27759,1.0953,82.36,-0.2274,0.025,0.2524,1109.9373,0.184943,-387.088655,-387.080881,-387.079936,-387.12082,31.236,-2037.2857796161,-2051.0721523461,-2062.926424865,-1894.8437466521 -gdb_114678,COC1CC2OC1C=C2,3.33149,1.36716,1.28887,1.7378,74.63,-0.2384,0.0134,0.2518,1067.4717,0.160744,-423.009102,-423.001499,-423.000555,-423.041245,29.886,-1851.03232329,-1863.148267062,-1873.81717508,-1721.6914232281 -gdb_114679,COC1OC2CC1C=C2,3.28793,1.43979,1.36981,0.7931,75.21,-0.2407,0.0103,0.251,1034.9972,0.160985,-423.017417,-423.009921,-423.008977,-423.049355,29.723,-1856.2500606251,-1868.43314786,-1879.102055878,-1726.780521218 -gdb_114680,OCC1CC2CC1C=C2,3.18087,1.27526,1.20975,1.1677,81.81,-0.2322,0.0215,0.2537,1132.4887,0.185514,-387.093713,-387.085926,-387.084982,-387.125873,31.59,-2040.459720138,-2054.237935251,-2066.092835279,-1898.014549629 -gdb_114681,OCC1CC2OC1C=C2,3.30561,1.28641,1.21676,2.5107,74.14,-0.2437,0.0099,0.2536,1091.5718,0.161284,-423.014091,-423.006477,-423.005533,-423.046236,30.242,-1854.1629656911,-1866.272006864,-1876.940914882,-1724.8233206471 -gdb_114682,OCC1OC2CC1C=C2,3.24373,1.36069,1.30121,2.6912,74.5,-0.2368,0.0006,0.2374,1054.3072,0.1618,-423.017606,-423.010287,-423.009342,-423.049308,29.823,-1856.3686598261,-1868.662816154,-1879.331096663,-1726.751028295 -gdb_114683,OCC1OC2OC1C=C2,3.3899,1.3661,1.30281,2.1037,66.75,-0.2484,-0.0101,0.2383,1016.9347,0.137523,-458.940485,-458.93333,-458.932386,-458.972168,28.483,-1671.6413053881,-1682.260640195,-1691.743556203,-1555.126689286 -gdb_114684,CC12CC(CO)CC1N2,3.62099,1.03501,0.96012,1.8067,81.73,-0.2322,0.0721,0.3043,1328.0622,0.195015,-404.338618,-404.329423,-404.328479,-404.372315,35.338,-2045.1930205251,-2058.9756282011,-2071.423524234,-1896.7187435441 -gdb_114685,CC12CC(CO)CC1O2,3.61006,1.07782,1.01161,1.0205,77.92,-0.2489,0.0821,0.331,1274.1192,0.18242,-424.227858,-424.218815,-424.217871,-424.261309,34.623,-1987.9610621801,-2000.9504984801,-2012.805398508,-1846.069982118 -gdb_114686,CC12CC1CC(CO)C2,3.5372,1.0242,0.95417,1.1588,85.27,-0.2514,0.0791,0.3305,1355.3923,0.20646,-388.292592,-388.283277,-388.282333,-388.326346,36.146,-2164.9154626351,-2179.5119494841,-2192.552841522,-2010.0995797001 -gdb_114687,CC12CC1CC(CO)O2,2.85651,1.24354,1.05928,2.6442,78.13,-0.2342,0.0789,0.3131,1230.0328,0.182567,-424.220091,-424.211206,-424.210261,-424.253664,34.372,-1983.0871997771,-1996.1757824991,-2008.030055018,-1841.2726758131 -gdb_114688,CC12CC1OC(CO)C2,3.76908,1.07049,0.9826,2.7468,78.09,-0.2346,0.0833,0.3179,1287.8661,0.182612,-424.216576,-424.207651,-424.206707,-424.250338,34.32,-1980.881505642,-1993.944988004,-2005.799888032,-1839.185580879 -gdb_114689,CC12CC1OC(CO)O2,3.29241,1.26717,1.17409,2.3348,71.28,-0.2415,0.0901,0.3316,1136.2734,0.15821,-460.142556,-460.133923,-460.132979,-460.175975,32.828,-1798.1000566131,-1809.569038606,-1820.237946624,-1669.303834363 -gdb_114690,CC12CN1CC(CO)C2,3.66483,1.0425,0.96496,2.5242,81.69,-0.2205,0.0742,0.2946,1322.5024,0.194712,-404.331109,-404.321914,-404.32097,-404.364845,35.291,-2040.4810554441,-2054.2636631201,-2066.711559153,-1892.031251314 -gdb_114691,CCC1CC2(C)CC2O1,3.77964,1.01351,0.91623,1.4176,86.02,-0.2311,0.0899,0.321,1408.9899,0.205375,-388.293985,-388.284593,-388.283649,-388.328139,36.076,-2165.7895826721,-2180.3377513281,-2193.378643366,-2011.2247033371 -gdb_114692,CCC1CC2(O)CC2O1,3.88566,1.01541,0.91893,1.9666,78.8,-0.2342,0.0761,0.3102,1355.1477,0.181691,-424.216054,-424.206969,-424.206025,-424.249899,34.96,-1980.5539459441,-1993.5170268661,-2005.3719268941,-1838.9101044281 -gdb_114693,CCC1CC2CC2(C)C1,3.53472,0.9643,0.86939,0.2354,92.58,-0.2493,0.0817,0.331,1494.2793,0.229754,-352.370274,-352.36073,-352.359786,-352.40442,37.408,-2349.994849622,-2366.2253699071,-2380.452253955,-2182.3100121151 -gdb_114694,CCC1CC2CC2(C)O1,2.86746,1.20077,1.02692,1.2097,85.62,-0.2231,0.0845,0.3076,1310.7616,0.205326,-388.296704,-388.287258,-388.286314,-388.331314,36.159,-2167.495779643,-2182.0100628131,-2195.050954851,-2013.2170444121 -gdb_114695,CCC1CC2CC2(O)C1,3.65635,0.96309,0.86785,1.5444,85.04,-0.2366,0.0766,0.3132,1441.9293,0.206083,-388.293051,-388.283816,-388.282872,-388.326914,36.26,-2165.2034892661,-2179.8501768351,-2192.891068873,-2010.4560048121 -gdb_114696,CCC1CC2OC2(C)C1,3.54755,1.05826,0.99376,1.7708,85.14,-0.2503,0.0885,0.3388,1348.6332,0.205678,-388.305078,-388.295782,-388.294837,-388.338803,35.943,-2172.750540009,-2187.358949529,-2200.399214058,-2017.916459313 -gdb_114697,CCC1OC2CC2(C)O1,3.79894,1.08413,0.97008,1.0283,78.96,-0.2386,0.0946,0.3332,1322.9244,0.181036,-424.221393,-424.212237,-424.211293,-424.255273,34.711,-1983.904216495,-1996.8227442781,-2008.677644306,-1842.282337794 -gdb_114698,COC1CC2(C)CC2O1,3.70454,1.14894,1.08013,0.6289,78.72,-0.236,0.0915,0.3275,1235.6737,0.182202,-424.219952,-424.211029,-424.210085,-424.253293,34.096,-1982.999976026,-1996.064713406,-2007.919613434,-1841.0398699741 -gdb_114699,COC1CC2(O)CC2O1,3.7664,1.15531,1.08704,1.2713,71.29,-0.2382,0.0766,0.3148,1179.9424,0.158504,-460.141746,-460.133141,-460.132197,-460.17477,32.977,-1797.5917743231,-1809.0783265681,-1819.7472345861,-1668.547686018 -gdb_114700,COC1CC2CC2(C)C1,3.46233,1.10405,1.0445,1.1151,86.09,-0.2442,0.0826,0.3268,1302.5977,0.206099,-388.290918,-388.281763,-388.280819,-388.324368,35.639,-2163.865012569,-2178.561900858,-2191.602792896,-2008.858366898 -gdb_114701,COC1CC2CC2(C)O1,2.93582,1.30505,1.14837,0.5702,78.74,-0.2356,0.0884,0.324,1189.1196,0.182141,-424.223563,-424.214675,-424.213731,-424.256845,34.142,-1985.2659110251,-1998.35261122,-2010.207511248,-1843.2687819421 -gdb_114702,COC1CC2CC2(O)C1,3.50047,1.11134,1.05175,2.4971,78.52,-0.2352,0.0757,0.3109,1245.9229,0.182409,-424.213439,-424.20458,-424.203636,-424.246628,34.501,-1978.9130099091,-1992.0179078651,-2003.872807893,-1836.8575224891 -gdb_114703,COC1CC2NC2(C)C1,3.77498,1.01512,0.9084,2.3433,82.85,-0.2326,0.0722,0.3048,1384.0174,0.194459,-404.329895,-404.320704,-404.31976,-404.364031,34.992,-2039.7192595181,-2053.5043772301,-2065.952273263,-1891.520458988 -gdb_114704,COC1CC2OC2(C)C1,3.6419,1.11315,1.03717,2.518,78.94,-0.2406,0.0845,0.3251,1271.3173,0.181555,-424.219037,-424.209979,-424.209035,-424.252661,34.306,-1982.4258052911,-1995.4058289561,-2007.260728984,-1840.6432842861 -gdb_114705,COC1CN2CC2(C)C1,3.60929,1.11934,1.05331,1.5478,82.55,-0.2174,0.0819,0.2993,1272.3081,0.194315,-404.329434,-404.32039,-404.319446,-404.362832,34.821,-2039.429977869,-2053.307339404,-2065.755235437,-1890.7680756971 -gdb_114706,OCC1CC2(O)CC2O1,3.83193,1.07727,0.98979,2.8322,70.79,-0.2367,0.0692,0.3059,1230.2288,0.158853,-460.138456,-460.129836,-460.128892,-460.171897,33.222,-1795.5272697131,-1807.0044093231,-1817.6733173411,-1666.744852661 -gdb_114707,OCC1CC2CC2(O)C1,3.57825,1.03173,0.96113,1.0066,77.73,-0.2367,0.0746,0.3113,1296.2153,0.182758,-424.215694,-424.206691,-424.205747,-424.249155,35.005,-1980.3280427041,-1993.342579364,-2005.197479392,-1838.4432377321 -gdb_114708,CCC1CC2CC2C1=O,2.62936,1.37119,1.10843,2.9864,82.07,-0.2312,-0.011,0.2202,1197.5623,0.183417,-387.11847,-387.109773,-387.108829,-387.152052,33.33,-2055.9949604511,-2069.2021423741,-2081.057042402,-1914.4421077401 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-gdb_114721,COC1CC2OC2C1=O,2.60822,1.54572,1.2189,2.5438,68.73,-0.2306,-0.042,0.1886,1061.3175,0.13505,-458.949625,-458.94134,-458.940395,-458.983,30.209,-1677.3767376481,-1687.286987285,-1696.769275784,-1561.923866774 -gdb_114722,COC1CN2CC2C1=O,2.5871,1.54771,1.23331,1.4483,72.6,-0.2329,-0.0342,0.1987,1068.5704,0.147791,-439.06609,-439.057834,-439.056889,-439.09909,30.786,-1738.188634838,-1749.00563498,-1759.080919484,-1615.762883956 -gdb_114723,COC1OC2CC2C1=O,2.4367,1.63235,1.20876,2.7146,68.87,-0.2425,-0.029,0.2135,1064.1701,0.135327,-458.955218,-458.947085,-458.946141,-458.988207,30.181,-1680.8863954851,-1690.8920264901,-1700.374942498,-1565.191306137 -gdb_114724,OCC1CC2CC2C1=O,2.85067,1.37751,1.09971,4.1287,74.85,-0.2473,-0.026,0.2213,1138.4798,0.16062,-423.044234,-423.036137,-423.035193,-423.07724,31.307,-1873.0779694781,-1884.8839238041,-1895.552831822,-1744.278609683 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-gdb_114733,CC1C2CC2OC1CO,2.30399,1.51795,1.12408,2.7449,76.96,-0.2361,0.0757,0.3118,1163.2896,0.183307,-424.209544,-424.200876,-424.199931,-424.242733,33.876,-1976.4688623541,-1989.6936145291,-2001.547887048,-1834.413374934 -gdb_114734,CC1C2CN2CC1CO,2.27367,1.45112,1.08431,2.6142,80.75,-0.2217,0.0737,0.2954,1205.9466,0.195597,-404.322129,-404.313187,-404.312243,-404.355514,34.691,-2034.8460246241,-2048.7873920771,-2061.23528811,-1886.1759648351 -gdb_114735,CC1C2OC2CC1CO,2.24898,1.51416,1.13144,0.9657,77.19,-0.2497,0.0818,0.3315,1164.0499,0.18314,-424.217436,-424.208633,-424.207689,-424.250628,34.003,-1981.4211633821,-1994.5612018421,-2006.41610187,-1839.367558489 -gdb_114736,CCC1CC2CC2C1C,2.70615,1.21327,0.96078,0.2623,91.42,-0.2569,0.0763,0.3332,1363.2501,0.230457,-352.362123,-352.352771,-352.351827,-352.39603,36.94,-2344.880023763,-2361.2310257761,-2375.457909824,-2177.0452116051 -gdb_114737,CCC1CC2CC2C1O,2.87167,1.22285,0.98552,1.4314,84.63,-0.2538,0.068,0.3218,1304.4219,0.206913,-388.290812,-388.281727,-388.280783,-388.324534,35.604,-2163.7984966151,-2178.5393105341,-2191.580202572,-2008.9625333921 -gdb_114738,CCC1CC2NC2C1O,2.89698,1.24356,1.00038,2.8301,80.98,-0.2415,0.0643,0.3058,1271.4377,0.196031,-404.337754,-404.329016,-404.328071,-404.371302,34.245,-2044.6508527491,-2058.7202320381,-2071.167500562,-1896.0830769271 -gdb_114739,CCC1CC2OC2C1C,2.7046,1.25938,0.98508,1.8073,84.36,-0.253,0.078,0.331,1302.3556,0.206383,-388.29111,-388.281966,-388.281022,-388.325062,35.318,-2163.9854942971,-2178.6892851851,-2191.730177223,-2009.2938581441 -gdb_114740,CCC1CC2OC2C1O,2.87277,1.26339,1.00792,2.3161,77.1,-0.2512,0.0704,0.3216,1246.6482,0.183252,-424.220229,-424.211543,-424.210598,-424.253793,33.587,-1983.1737960191,-1996.3872530321,-2008.241525551,-1841.353624474 -gdb_114741,CCC1CN2CC2C1O,2.90896,1.24354,1.00258,2.2475,81.2,-0.2243,0.0624,0.2867,1270.8886,0.195194,-404.326804,-404.317839,-404.316895,-404.360495,34.664,-2037.779629199,-2051.7065639451,-2064.154459978,-1889.3015871641 -gdb_114742,CCC1OC2CC2C1C,2.29528,1.47268,1.10122,1.4047,84.48,-0.2248,0.0811,0.3058,1231.9931,0.206144,-388.286013,-388.276855,-388.27591,-388.31974,35.642,-2160.7870809241,-2175.482086686,-2188.522351215,-2005.954255246 -gdb_114743,CCC1OC2CC2C1O,2.82645,1.32934,1.04746,1.7172,78.21,-0.2341,0.066,0.3,1222.0617,0.1825,-424.213332,-424.204475,-424.203531,-424.246822,34.216,-1978.8458664461,-1991.95201942,-2003.806919448,-1836.979259235 -gdb_114744,COC1CC2CC2C1C,2.22361,1.56153,1.17983,1.1537,85.23,-0.2463,0.0775,0.3238,1187.1374,0.206483,-388.286592,-388.277494,-388.27655,-388.320064,35.293,-2161.150408635,-2175.883064937,-2188.923956975,-2006.1575681621 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-gdb_114777,CCN1CC2OC3C2C13,3.99219,1.23428,1.12064,2.1823,78.41,-0.1982,0.0805,0.2787,1159.3916,0.17204,-403.090026,-403.082369,-403.081424,-403.122266,30.493,-1889.541923111,-1902.5125341411,-1913.773810655,-1753.524327289 -gdb_114778,COC1CC2CC3C1N23,3.37351,1.36474,1.31046,1.8884,77.61,-0.2311,0.0775,0.3086,1075.2749,0.172991,-403.105108,-403.097458,-403.096514,-403.137229,30.137,-1899.006013849,-1911.9810174421,-1923.242921465,-1762.913744456 -gdb_114779,COC1CC2CC3C2C13,3.30029,1.35547,1.29274,1.0317,81.59,-0.242,0.0851,0.327,1100.7304,0.184578,-387.060317,-387.052584,-387.051639,-387.092467,30.974,-2019.503429574,-2033.3155301731,-2045.169802692,-1877.051983975 -gdb_114780,COC1CC2CN3C2C13,3.39866,1.3744,1.29809,2.7134,77.84,-0.2246,0.0775,0.3021,1075.1666,0.172882,-403.095622,-403.087992,-403.087048,-403.127711,30.134,-1893.0534634751,-1906.0410172481,-1917.302921271,-1756.9411137941 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-gdb_114789,OCC1CC2OC3C2C13,3.43529,1.31478,1.25248,1.1921,73.21,-0.2235,0.0813,0.3048,1068.7341,0.160806,-422.983483,-422.975948,-422.975004,-423.015499,29.98,-1834.956170219,-1847.114784603,-1857.783692621,-1705.5355765141 -gdb_114790,OCC1OC2CC3C2C13,3.4393,1.34473,1.274,2.885,73.57,-0.2407,0.0807,0.3214,1057.8993,0.161513,-422.990993,-422.983712,-422.982767,-423.022765,29.487,-1839.6687628091,-1851.9867644791,-1862.6550449881,-1710.095056908 -gdb_114791,OCC1OC2CN3C2C13,3.55148,1.35222,1.27623,1.8834,69.91,-0.2371,0.0717,0.3088,1035.5371,0.149606,-439.024257,-439.017044,-439.016099,-439.056033,28.746,-1711.9380508411,-1723.40954287,-1733.484827374,-1588.744228943 -gdb_114792,CCC1CC2CC=CC12,3.32444,1.13051,1.00769,0.1221,90.56,-0.2323,0.027,0.2593,1313.2763,0.207596,-351.165837,-351.157285,-351.156341,-351.199161,33.688,-2222.0514121031,-2237.1273158281,-2250.168207866,-2067.2217239701 -gdb_114793,CCC1CC2OC=NC12,3.42293,1.19622,1.06643,1.477,78.13,-0.2424,0.0189,0.2613,1208.6464,0.172613,-403.158611,-403.150501,-403.149557,-403.191708,30.982,-1932.5796278761,-1945.2659773291,-1956.527881352,-1797.0998072671 -gdb_114794,CCC1OC2CC=CC12,3.18263,1.23536,1.11761,1.4592,83.54,-0.2414,0.0186,0.26,1209.3883,0.1837,-387.094354,-387.086061,-387.085117,-387.127452,32.09,-2040.8619534071,-2054.322648966,-2066.177548994,-1899.00538634 -gdb_114795,COC1CC2CC=CC12,3.46342,1.2012,1.06021,1.058,83.98,-0.2326,0.0288,0.2614,1226.9459,0.18371,-387.082304,-387.074,-387.073056,-387.115442,32.032,-2033.3004699571,-2046.754262917,-2058.609162945,-1891.46900325 -gdb_114796,COC1CC2OC=NC12,3.56563,1.26535,1.11539,2.5243,71.85,-0.2446,0.0192,0.2638,1131.5678,0.14856,-439.070366,-439.062487,-439.061543,-439.103387,29.325,-1740.8718633221,-1751.925434357,-1762.00134637,-1618.4592901291 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-gdb_114833,CCC1OC2CCC1O2,3.17745,1.28266,1.2205,1.7186,76.76,-0.2455,0.0853,0.3308,1151.1294,0.184867,-424.245087,-424.237138,-424.236194,-424.277671,31.351,-1998.7724147411,-2012.4483458871,-2024.303245915,-1856.337284376 -gdb_114834,CCC1OC2COC1C2,3.13202,1.33046,1.26642,1.2371,77.49,-0.2392,0.0901,0.3294,1125.1499,0.184599,-424.235117,-424.227234,-424.22629,-424.267479,31.369,-1992.5161500111,-2006.233496751,-2018.088396779,-1849.941712648 -gdb_114835,COC1CC2CC1CO2,3.1799,1.30492,1.24146,2.1529,77.71,-0.2353,0.0809,0.3162,1128.3327,0.184824,-424.227407,-424.219491,-424.218547,-424.259852,31.202,-1987.6780556211,-2001.374694564,-2013.229594592,-1845.1557015051 -gdb_114836,COC1CC2CCC1C2,3.01603,1.2974,1.22544,0.9857,84.62,-0.2442,0.0804,0.3246,1174.6098,0.208978,-388.307162,-388.298982,-388.298037,-388.339875,32.661,-2174.0582687651,-2189.3669783291,-2202.407242858,-2018.5891489611 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-gdb_114889,CCC1CC2COCC12,2.95473,1.20109,1.08179,1.4516,84.68,-0.2477,0.0777,0.3253,1264.0806,0.208029,-388.292248,-388.283696,-388.282751,-388.325739,33.352,-2164.699599539,-2179.7748757551,-2192.815140284,-2009.7186817371 -gdb_114890,CCC1CC2OCCC12,3.05183,1.1568,1.04513,1.5088,84.28,-0.2403,0.0739,0.3143,1286.1613,0.20784,-388.293765,-388.285192,-388.284248,-388.327137,33.588,-2165.6515306921,-2180.7136292191,-2193.754521257,-2010.5959393191 -gdb_114891,CCC1CC2OCOC12,3.19709,1.19239,1.07157,1.3263,77.26,-0.2504,0.073,0.3234,1227.7241,0.183661,-424.220202,-424.211754,-424.21081,-424.25375,32.053,-1983.156853276,-1996.5196574311,-2008.374557459,-1841.3266415871 -gdb_114892,CCC1OC2CCCC12,2.94236,1.22015,1.11829,1.5608,84.88,-0.2391,0.0828,0.3219,1250.0921,0.207852,-388.302363,-388.29381,-388.292865,-388.335553,33.58,-2171.0468530741,-2186.121501781,-2199.16176631,-2015.877055063 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-gdb_115281,CCC1COC(C)(C)O1,2.73041,1.18501,1.04582,0.769,81.69,-0.2471,0.0823,0.3294,1313.5681,0.20387,-425.452029,-425.441949,-425.441005,-425.487177,37.767,-2128.2877623051,-2142.4035772601,-2155.4444692981,-1974.090603244 -gdb_115282,CCC1OCC(C)(C)O1,3.42734,1.01011,0.96467,1.0399,81.95,-0.2435,0.0817,0.3252,1397.6015,0.203924,-425.450582,-425.440425,-425.43948,-425.485941,37.755,-2127.3797567821,-2141.447253544,-2154.487518073,-1973.3150021201 -gdb_115283,COC1CC(C)(C)CO1,3.37223,1.02899,0.98099,0.6203,81.9,-0.2587,0.0803,0.339,1369.4995,0.20487,-425.441166,-425.431258,-425.430314,-425.476033,37.145,-2121.4711320381,-2135.6948785411,-2148.735770579,-1967.097642948 -gdb_115284,COC1CC(C)(O)CO1,3.48604,1.03138,0.9816,1.4351,74.84,-0.2552,0.0675,0.3227,1322.6183,0.181159,-461.367038,-461.357387,-461.356443,-461.40161,36.054,-1938.6219120371,-1951.2291953561,-1963.0840953841,-1797.1782458921 -gdb_115285,COC1CCC(C)(C)C1,3.07296,1.04733,0.98677,1.0652,89.01,-0.2453,0.0783,0.3236,1394.4977,0.228378,-389.507416,-389.497251,-389.496307,-389.54209,38.954,-2299.376836137,-2315.2170458241,-2329.443929872,-2131.76729971 -gdb_115286,COC1CCC(C)(C)O1,2.64108,1.25211,1.09145,0.6172,81.8,-0.2548,0.0814,0.3362,1268.4239,0.204514,-425.448296,-425.43833,-425.437386,-425.482895,37.465,-2125.9452712081,-2140.132622189,-2153.173514227,-1971.4036097061 -gdb_115287,COC1CCC(C)(O)C1,3.44496,0.95589,0.91135,2.2067,82.34,-0.2434,0.0676,0.3109,1431.199,0.204538,-425.435881,-425.42591,-425.424966,-425.470964,37.856,-2118.1547469731,-2132.338960409,-2145.379852447,-1963.9167998271 -gdb_115288,COC1COC(C)(C)C1,3.19929,1.08207,1.02223,1.5477,82.3,-0.2414,0.0817,0.3232,1329.2129,0.204132,-425.4336,-425.423531,-425.422587,-425.468675,37.537,-2116.7233989441,-2130.8461164981,-2143.8870085361,-1962.480431726 -gdb_115289,CC1=C(C)C(CO)CC1,2.57915,1.21005,0.86977,1.2416,89.87,-0.213,0.0403,0.2534,1397.4468,0.204871,-388.315857,-388.305543,-388.304599,-388.351012,38.028,-2179.5144595201,-2193.4840648781,-2206.524956916,-2025.5777166941 -gdb_115290,CC1=C(C)C(CO)OC1,2.71993,1.18465,0.89382,3.0907,82.33,-0.2254,0.0209,0.2463,1352.9961,0.181196,-424.241034,-424.231083,-424.230139,-424.275996,36.104,-1996.2291207641,-2008.6487788921,-2020.5036789201,-1855.2862068011 -gdb_115291,CCC1CCC(C)=C1C,2.71702,1.104,0.82878,0.1892,96.99,-0.2144,0.0389,0.2533,1508.973,0.228367,-352.394386,-352.383909,-352.382965,-352.429537,39.246,-2365.12534663,-2380.7704010181,-2394.997285066,-2198.071155668 -gdb_115292,CCC1OCC(C)=C1C,2.72725,1.15963,0.87593,1.7938,90.16,-0.2188,0.0291,0.2479,1428.553,0.204013,-388.318005,-388.307583,-388.306639,-388.353456,37.843,-2180.8623488521,-2194.7641832381,-2207.805075276,-2027.11134869 -gdb_115293,COC1CCC(C)=C1C,2.70702,1.19655,0.87639,1.0852,90.57,-0.2212,0.0326,0.2538,1407.8924,0.204256,-388.309635,-388.299241,-388.298297,-388.34516,37.754,-2175.6100985221,-2189.52950316,-2202.570395198,-2021.905534026 -gdb_115294,COC1OCC(C)=C1C,2.71851,1.24653,0.9369,1.1667,83.11,-0.2349,0.0223,0.2573,1331.2973,0.180432,-424.241756,-424.231607,-424.230663,-424.276935,36.08,-1996.6821822621,-2008.977593608,-2020.832493636,-1855.875437752 -gdb_115295,CC1=CCC(CO)CC1,3.87694,0.89348,0.76493,1.4192,88.84,-0.2237,0.0371,0.2609,1550.7905,0.206389,-388.315382,-388.305773,-388.304829,-388.349601,36.581,-2179.2163927451,-2193.6283919481,-2206.669283986,-2024.6923014951 -gdb_115296,CC1=CCC(CO)OC1,3.92872,0.96834,0.81012,2.4973,81.61,-0.2399,0.0222,0.2621,1445.4253,0.18273,-424.238264,-424.229084,-424.22814,-424.272089,34.747,-1994.4909208341,-2007.3943884011,-2019.249288429,-1852.8345291381 -gdb_115297,CC1=NCC(CO)CO1,4.15176,0.95184,0.80969,2.3882,77.15,-0.2379,0.0346,0.2725,1428.9418,0.171199,-440.304036,-440.294704,-440.29376,-440.338291,34.104,-1887.159271438,-1899.0781773841,-1910.340081407,-1752.1500825791 -gdb_115298,CCC1CC=C(C)CO1,3.86862,0.95408,0.80449,1.0861,89.08,-0.2334,0.0291,0.2625,1517.9081,0.205574,-388.315207,-388.305567,-388.304623,-388.349502,36.451,-2179.1065786701,-2193.4991250941,-2206.540017132,-2024.630178104 -gdb_115299,CCC1CCC(C)=CC1,3.81274,0.8837,0.75901,0.2352,96.01,-0.225,0.0364,0.2614,1623.1067,0.229837,-352.393765,-352.383937,-352.382993,-352.428186,37.849,-2364.735663541,-2380.7879712701,-2395.014855318,-2197.223391009 -gdb_115300,CCC1COC(C)=NC1,4.07536,0.9365,0.80233,1.8912,84.15,-0.2361,0.0348,0.2709,1502.7548,0.194582,-404.382634,-404.373034,-404.37209,-404.417219,35.431,-2072.8134566691,-2086.3419232001,-2098.789819233,-1924.89640768 -gdb_115301,COC1CC=C(C)CO1,4.10031,0.98874,0.83413,1.6223,82.34,-0.2366,0.0255,0.2621,1431.8773,0.181874,-424.236013,-424.226644,-424.2257,-424.270115,34.691,-1993.0783980751,-2005.8632664411,-2017.718166469,-1851.595826372 -gdb_115302,COC1CCC(C)=CC1,4.00452,0.91437,0.78692,0.9781,89.3,-0.2299,0.0319,0.2617,1535.0295,0.20591,-388.309835,-388.300211,-388.299267,-388.344238,36.249,-2175.7356003221,-2190.1381868901,-2203.179078928,-2021.3269707281 -gdb_115303,COC1COC(C)=NC1,4.32556,0.9645,0.83109,2.1409,77.64,-0.2375,0.0304,0.2679,1421.0862,0.170579,-440.295936,-440.286511,-440.285567,-440.330531,33.883,-1882.0764485381,-1893.9369961471,-1905.19890017,-1747.280612739 -gdb_115304,CC1CCC(CO)C1=O,2.64764,1.2632,0.97532,3.6969,78,-0.2461,-0.0295,0.2166,1274.8548,0.183026,-424.266313,-424.257175,-424.256231,-424.300447,34.524,-2012.0919207751,-2025.0217437201,-2036.8766437481,-1870.6294293601 -gdb_115305,CC1COC(CO)C1=O,2.80576,1.20414,0.96212,3.0545,71.38,-0.2467,-0.0324,0.2142,1260.2827,0.158481,-460.183109,-460.173925,-460.172981,-460.217512,33.472,-1823.5474290901,-1834.670653624,-1845.339561642,-1695.368675696 -gdb_115306,CC1OCC(CO)C1=O,2.76251,1.27454,0.98694,2.1187,71.08,-0.254,-0.0399,0.2141,1225.883,0.158774,-460.184456,-460.175468,-460.174524,-460.218507,33.146,-1824.3926837131,-1835.6389000111,-1846.307808029,-1695.993047151 -gdb_115307,CCC1CCC(C)C1=O,2.34033,1.30836,0.99239,2.5378,85.42,-0.2309,-0.0141,0.2168,1325.8139,0.205631,-388.340777,-388.331001,-388.330057,-388.375659,36.599,-2195.1519838001,-2209.4591890001,-2222.500081038,-2041.0439310171 -gdb_115308,CCC1CCC(O)C1=O,2.57053,1.28244,0.95107,2.6292,78.35,-0.2478,-0.0283,0.2195,1294.6368,0.182403,-424.264967,-424.255683,-424.254739,-424.299369,34.968,-2011.2472936611,-2024.0855002921,-2035.94040032,-1869.9529746581 -gdb_115309,CCC1CCN(C)C1=O,2.47912,1.33666,0.99298,3.4592,83.57,-0.2335,0.0346,0.2681,1295.3496,0.195137,-404.408746,-404.39901,-404.398066,-404.443585,35.363,-2089.198971677,-2102.642096984,-2115.089993017,-1941.441309974 -gdb_115310,CCC1COC(C)C1=O,2.76411,1.21995,0.95455,1.5455,78.36,-0.2391,-0.0253,0.2138,1312.0776,0.181491,-424.260071,-424.250479,-424.249535,-424.294879,35.144,-2008.1750095971,-2020.819943456,-2032.674843484,-1867.135459248 -gdb_115311,CCC1NCC(O)C1=O,2.94145,1.15983,0.91979,2.2463,75.19,-0.2319,-0.0329,0.199,1313.2409,0.170964,-440.3036,-440.294358,-440.293414,-440.337887,34.48,-1886.8856775141,-1898.86105927,-1910.122963293,-1751.8965689431 -gdb_115312,CCC1OCC(C)C1=O,2.79251,1.1811,0.94651,1.6442,78.79,-0.2402,-0.024,0.2162,1332.4909,0.181451,-424.261606,-424.251981,-424.251037,-424.296433,35.146,-2009.138235912,-2021.762461974,-2033.617362002,-1868.110608234 -gdb_115313,CCC1OCC(O)C1=O,2.96223,1.18333,0.94115,1.1222,71.76,-0.2562,-0.039,0.2172,1279.5279,0.158069,-460.18322,-460.174049,-460.173105,-460.217507,33.631,-1823.6170825891,-1834.7484647401,-1845.417372758,-1695.365538151 -gdb_115314,CCN1CCC(C)C1=O,2.75892,1.20034,0.94144,3.4547,83.82,-0.2336,0.0366,0.2702,1349.7798,0.194976,-404.41252,-404.402833,-404.401889,-404.447489,35.447,-2091.567190643,-2105.041063891,-2117.488959924,-1943.8911051101 -gdb_115315,CCN1CCC(O)C1=O,2.80723,1.22302,0.95625,3.7145,76.39,-0.2464,0.0257,0.2721,1284.175,0.171699,-440.336761,-440.32749,-440.326546,-440.371461,33.9,-1907.6945034631,-1919.6516874581,-1930.913591481,-1772.964556109 -gdb_115316,CCN1CCN(C1=O)C,2.92033,1.26586,0.97576,3.5749,81.02,-0.2219,0.0655,0.2874,1287.3784,0.183681,-420.464507,-420.454852,-420.453908,-420.499499,34.492,-1975.585329682,-1988.1901029651,-2000.045002993,-1834.301050823 -gdb_115317,CN1CCC(CO)C1=O,2.79949,1.30368,0.9331,4.941,76.74,-0.2479,0.0227,0.2706,1268.041,0.172537,-440.33744,-440.328408,-440.327464,-440.371338,33.226,-1908.1205820741,-1920.2277407201,-1931.489644743,-1772.887372502 -gdb_115318,COC1CCC(C)C1=O,2.29728,1.41865,1.0893,1.761,79.21,-0.2238,-0.0237,0.2002,1223.9216,0.181736,-424.253483,-424.243959,-424.243015,-424.288093,35.003,-2004.0409803051,-2016.7285847761,-2028.583484804,-1862.8771831741 -gdb_115319,COC1CCC(O)C1=O,2.56226,1.37734,1.02493,2.2953,72.23,-0.2364,-0.0385,0.1979,1199.8259,0.158342,-460.176298,-460.167214,-460.166269,-460.21054,33.469,-1819.2734652911,-1830.459440725,-1841.127721234,-1690.993682948 -gdb_115320,COC1CCN(C)C1=O,2.52446,1.41214,1.05103,2.7152,77.31,-0.2276,0.0234,0.251,1213.1246,0.171213,-440.32194,-440.312463,-440.311519,-440.356498,33.783,-1898.394192574,-1910.222109715,-1921.484013738,-1763.5751389421 -gdb_115321,COC1CNC(C)C1=O,2.74791,1.27778,0.99252,2.1901,75.36,-0.2136,-0.0269,0.1867,1256.3619,0.170346,-440.28914,-440.279633,-440.278689,-440.323988,34.498,-1877.811897374,-1889.6209892451,-1900.882893268,-1743.174821352 -gdb_115322,COC1COC(C)C1=O,2.805,1.28542,1.00004,0.9635,71.99,-0.2293,-0.0333,0.1961,1233.0844,0.15753,-460.169674,-460.160297,-460.159353,-460.204337,33.597,-1815.1168456751,-1826.1189609721,-1836.7878689901,-1687.1012446211 -gdb_115323,COC1OCC(C)C1=O,2.65694,1.2889,1.05129,2.3147,71.92,-0.2437,-0.0305,0.2132,1223.3348,0.157883,-460.179282,-460.169921,-460.168977,-460.214035,33.36,-1821.1459521471,-1832.158107588,-1842.827015606,-1693.186826903 -gdb_115324,COC1OCC(O)C1=O,2.94337,1.27229,1.00995,1.934,65.07,-0.2601,-0.046,0.2141,1187.1239,0.134394,-496.099733,-496.090803,-496.089859,-496.133893,31.912,-1634.8950058571,-1644.39988468,-1653.882800688,-1519.678705876 -gdb_115325,OCC1CCC(O)C1=O,2.719,1.28095,0.99515,2.4744,71.14,-0.2479,-0.0415,0.2064,1214.3022,0.159648,-460.188165,-460.17935,-460.178406,-460.222202,33.116,-1826.7201145941,-1838.074889949,-1848.743797967,-1698.311692906 -gdb_115326,OCC1NCC(O)C1=O,2.92163,1.1963,0.94808,2.6043,67.9,-0.2437,-0.0408,0.2029,1229.3218,0.148204,-476.227051,-476.218326,-476.217382,-476.260814,32.562,-1702.5172582241,-1713.0393291361,-1723.115241149,-1580.314273037 -gdb_115327,OCC1OCC(O)C1=O,2.98164,1.20453,0.95553,1.347,64.48,-0.2599,-0.0473,0.2125,1208.4481,0.135052,-496.104385,-496.095649,-496.094705,-496.138222,31.991,-1637.8141777251,-1647.440793294,-1656.923709302,-1522.395192337 -gdb_115328,CC1C(O)CCC1CO,3.08052,1.02738,0.87391,0.4443,80.84,-0.2564,0.0704,0.3268,1396.1704,0.205714,-425.433472,-425.423328,-425.422384,-425.468435,37.904,-2116.6430777921,-2130.7187321711,-2143.759624209,-1962.329829566 -gdb_115329,CC1C(O)COC1CO,2.14942,1.4145,1.14106,3.6163,74.03,-0.2398,0.0587,0.2985,1188.6661,0.182407,-461.361126,-461.351564,-461.35062,-461.395387,35.754,-1934.9120788291,-1947.575210449,-1959.430110477,-1793.2732573851 -gdb_115330,CC1CCC(CO)C1C,3.00697,1.00843,0.86034,1.5989,87.72,-0.2564,0.0698,0.3262,1465.3843,0.229487,-389.508152,-389.497862,-389.496918,-389.543188,39,-2299.8386827611,-2315.6004538231,-2329.827337871,-2132.4563045921 -gdb_115331,CC1CCC(CO)C1O,3.18984,1.03732,0.88544,1.5231,81.43,-0.2559,0.0635,0.3195,1400.4793,0.205789,-425.437759,-425.427628,-425.426684,-425.472949,37.752,-2119.3332088751,-2133.4170208711,-2146.4579129091,-1965.1624051921 -gdb_115332,CC1COC(CO)C1C,3.14316,1.07377,0.89915,2.8212,81.17,-0.2452,0.0714,0.3166,1381.2528,0.20582,-425.434551,-425.424625,-425.423681,-425.469326,37.12,-2117.3201600031,-2131.532611344,-2144.573503382,-1962.8889400851 -gdb_115333,CC1COC(CO)C1O,3.26784,1.10682,0.92269,2.2795,74.44,-0.246,0.0554,0.3014,1316.9844,0.18227,-461.361946,-461.352271,-461.351327,-461.396601,35.846,-1935.4266362091,-1948.0188593121,-1959.87375934,-1794.035053311 -gdb_115334,CC1OCC(CO)C1C,2.17441,1.3045,1.04026,2.5861,80.64,-0.2396,0.0711,0.3107,1284.8523,0.20585,-425.429169,-425.41927,-425.418326,-425.463714,37.259,-2113.9429065651,-2128.172300649,-2141.213192687,-1959.3673595771 -gdb_115335,CC1OCC(CO)C1O,3.27964,1.08211,0.90736,2.471,74.81,-0.2365,0.0631,0.2996,1333.9956,0.181776,-461.360105,-461.350248,-461.349304,-461.394931,36.152,-1934.2713921401,-1946.7494086051,-1958.6043086331,-1792.987113281 -gdb_115336,CCC1CCC(C)C1C,2.96561,1.00789,0.86173,0.123,95.29,-0.2879,0.0745,0.3625,1526.7447,0.25277,-353.58706,-353.576526,-353.575582,-353.622241,40.288,-2485.6873957821,-2503.0737876451,-2518.486663703,-2305.281068318 -gdb_115337,CCC1CCC(C)C1O,3.14581,1.02698,0.88101,1.3656,88.64,-0.2589,0.0645,0.3235,1467.0001,0.229093,-389.51664,-389.50626,-389.505316,-389.55196,39.084,-2305.1649791531,-2320.8702744051,-2335.097158453,-2137.9608135401 -gdb_115338,CCC1CCC(O)C1C,3.01696,1.01245,0.8651,1.4984,87.62,-0.2521,0.0684,0.3205,1467.7304,0.22924,-389.512764,-389.50246,-389.501516,-389.547812,39.126,-2302.7327542691,-2318.4857402051,-2332.712624253,-2135.3579062081 -gdb_115339,CCC1CCC(O)C1O,3.09362,1.06867,0.88943,0.6823,81.04,-0.2555,0.0604,0.3159,1395.0526,0.206297,-425.44268,-425.43275,-425.431806,-425.477834,37.208,-2122.4211806641,-2136.6311219691,-2149.672014007,-1968.227786657 -gdb_115340,CCC1COC(C)C1C,3.10109,1.04467,0.88186,1.5527,88.59,-0.2369,0.0778,0.3148,1459.7383,0.228748,-389.511434,-389.501111,-389.500167,-389.546562,38.704,-2301.8981672991,-2317.639230564,-2331.866114612,-2134.573519958 -gdb_115341,CCC1COC(C)C1O,3.23118,1.07134,0.90122,1.7588,81.93,-0.2371,0.0646,0.3018,1400.0203,0.205186,-425.439097,-425.42903,-425.428086,-425.474018,37.442,-2120.1728159171,-2134.296788489,-2147.3376805271,-1965.833212313 -gdb_115342,CCC1OCC(C)C1C,3.10909,1.06069,0.89373,1.5065,88.8,-0.237,0.0775,0.3146,1449.563,0.228754,-389.512256,-389.501936,-389.500992,-389.5473,38.72,-2302.413979697,-2318.156925489,-2332.383809537,-2135.0366216 -gdb_115343,CCC1OCC(C)C1O,3.26384,1.08387,0.91158,1.642,82.13,-0.2377,0.0654,0.3032,1390.4687,0.205137,-425.440126,-425.430002,-425.429058,-425.475154,37.491,-2120.8185226781,-2134.906727237,-2147.947619275,-1966.546062537 -gdb_115344,CCC1OCC(O)C1C,2.1303,1.38536,1.11971,1.8197,81.63,-0.2387,0.0654,0.3041,1255.6503,0.205337,-425.437688,-425.427706,-425.426762,-425.472336,37.397,-2119.2886557361,-2133.465966573,-2146.506858611,-1964.777742175 -gdb_115345,CCC1OCC(O)C1O,2.47458,1.30986,1.04305,1.4031,74.17,-0.2473,0.0648,0.3121,1241.3194,0.182764,-461.367501,-461.358302,-461.357358,-461.40176,35.027,-1938.9124487041,-1951.8033660911,-1963.658266119,-1797.2723722421 -gdb_115346,COC1CCC(C)C1C,3.05313,1.06777,0.90699,1.0566,88.78,-0.2442,0.0747,0.3188,1431.0326,0.228791,-389.5042,-389.493853,-389.492909,-389.539309,38.717,-2297.3587671931,-2313.084770242,-2327.31165429,-2130.0221971811 -gdb_115347,COC1CCC(C)C1O,2.94218,1.16063,0.96638,1.9413,81.74,-0.2545,0.068,0.3224,1334.6349,0.205726,-425.435451,-425.425517,-425.424573,-425.470572,36.974,-2117.8849181031,-2132.0923493721,-2145.13324141,-1963.670816299 -gdb_115348,COC1CCC(O)C1C,3.11626,1.07956,0.91405,2.3449,81.56,-0.2454,0.0692,0.3146,1369.5642,0.205259,-425.428552,-425.418394,-425.417449,-425.463584,37.546,-2113.5557335121,-2127.622602765,-2140.662867294,-1959.2857834071 -gdb_115349,COC1CCC(O)C1O,2.09477,1.59078,1.27828,1.838,73.82,-0.2377,0.0647,0.3023,1119.2865,0.183276,-461.364463,-461.355369,-461.354425,-461.398138,34.815,-1937.0060763621,-1949.9628821941,-1961.817782222,-1794.9995346441 -gdb_115350,COC1COC(C)C1C,2.06623,1.44521,1.17812,1.9087,81.91,-0.2368,0.0744,0.3112,1228.5188,0.204856,-425.428519,-425.418474,-425.41753,-425.463468,37.014,-2113.5350257151,-2127.672803485,-2140.713695523,-1959.212992363 -gdb_115351,COC1COC(C)C1O,2.44006,1.38694,1.11658,1.8814,73.98,-0.2438,0.0638,0.3075,1191.221,0.182108,-461.353677,-461.344155,-461.343211,-461.388386,35.333,-1930.2377642881,-1942.925996268,-1954.780896296,-1788.880066876 -gdb_115352,COC1OCC(C)C1C,2.05601,1.47475,1.20938,0.5752,81.41,-0.2545,0.0786,0.3331,1213.8048,0.205323,-425.438791,-425.428736,-425.427791,-425.474032,36.846,-2119.980798163,-2134.112300843,-2147.152565372,-1965.841997439 -gdb_115353,COC1OCC(C)C1O,2.1525,1.4832,1.21487,1.2988,73.94,-0.2556,0.0763,0.3319,1163.7923,0.182361,-461.366092,-461.356483,-461.355539,-461.400924,35.232,-1938.0282885231,-1950.6619272201,-1962.516827248,-1796.747774718 -gdb_115354,COC1OCC(O)C1C,2.1352,1.49572,1.20875,1.444,74.87,-0.2535,0.0676,0.3211,1168.8763,0.181298,-461.362022,-461.352075,-461.351131,-461.397199,35.776,-1935.4743268931,-1947.8958675481,-1959.750767576,-1794.410303693 -gdb_115355,COC1OCC(O)C1O,2.28432,1.49647,1.20118,1.7455,67.08,-0.2604,0.0692,0.3296,1118.4637,0.159166,-497.293092,-497.28397,-497.283026,-497.327694,33.305,-1755.8868986741,-1767.048401257,-1777.717309275,-1627.5769958991 -gdb_115356,OCC1CCC(O)C1O,2.2986,1.3026,1.03944,2.2403,73.14,-0.2484,0.048,0.2964,1232.0946,0.183182,-461.363451,-461.354078,-461.353134,-461.397991,35.722,-1936.3710372541,-1949.1527680751,-1961.0076681031,-1794.907290821 -gdb_115357,OCC1OCC(O)C1O,2.46977,1.3384,1.06261,2.6708,66.68,-0.2548,0.0572,0.312,1172.6089,0.159708,-497.289104,-497.280295,-497.27935,-497.322919,33.512,-1753.3843927821,-1764.742305682,-1775.410586191,-1624.5806404241 -gdb_115358,CC1CCC(CO)C=C1,3.36614,0.95871,0.85591,1.3687,88.12,-0.2338,0.0309,0.2647,1457.6506,0.206799,-388.308888,-388.299418,-388.298474,-388.343043,36.313,-2175.1413492991,-2189.6405722531,-2202.681464291,-2020.5770974731 -gdb_115359,CC1COC(CO)C=C1,3.09034,1.09146,0.96937,2.539,80.92,-0.2471,0.0138,0.261,1313.7293,0.183167,-424.232331,-424.223333,-424.222389,-424.266058,34.416,-1990.7679099371,-2003.7855841421,-2015.6404841701,-1849.050022359 -gdb_115360,CC1OCC(CO)C=C1,2.88336,1.08784,1.00132,1.7987,80.92,-0.2459,0.0086,0.2545,1309.0228,0.182913,-424.229757,-424.22063,-424.219686,-424.263714,34.678,-1989.1527017711,-2002.0894273151,-2013.944327343,-1847.579141263 -gdb_115361,CCC1CCC(C)C=C1,3.34302,0.9425,0.84454,0.2141,95.52,-0.2351,0.0289,0.2639,1534.4044,0.230149,-352.386741,-352.377011,-352.376066,-352.421235,37.638,-2360.328040325,-2376.4418439361,-2390.668100475,-2192.8615759501 -gdb_115362,CCC1CCC(O)C=C1,3.41295,0.9487,0.84907,1.8582,88.04,-0.2465,0.0125,0.259,1474.4177,0.206655,-388.312477,-388.302966,-388.302022,-388.346855,36.455,-2177.3934791001,-2191.8669741851,-2204.907866223,-2022.9691617811 -gdb_115363,CCC1COC(C)C=C1,3.66192,0.95246,0.85129,1.1865,88.57,-0.2407,0.0213,0.262,1483.0414,0.205932,-388.306258,-388.296718,-388.295774,-388.340628,36.279,-2173.4910006291,-2187.9462979531,-2200.987189991,-2019.061663238 -gdb_115364,CCC1OCC(C)C=C1,3.09943,1.06793,0.9514,1.021,88.59,-0.242,0.0219,0.2639,1389.2756,0.206079,-388.309232,-388.299798,-388.298853,-388.343387,36.061,-2175.3572123951,-2189.879025673,-2202.919290202,-2020.792960569 -gdb_115365,CCC1OCC(O)C=C1,3.21202,1.07174,0.95014,1.865,81.05,-0.2424,0.008,0.2504,1337.6863,0.182792,-424.234471,-424.225366,-424.224422,-424.268408,34.659,-1992.1107791971,-2005.061309939,-2016.916209967,-1850.5246685091 -gdb_115366,COC1CCC(C)C=C1,2.9674,1.06323,0.9668,0.9104,88.78,-0.2424,0.0144,0.2568,1382.9973,0.206305,-388.302852,-388.293395,-388.292451,-388.337269,35.897,-2171.353704975,-2185.861085546,-2198.901977584,-2016.9538605071 -gdb_115367,COC1CCC(O)C=C1,3.57822,0.98412,0.88051,2.0164,81.39,-0.2496,0.0064,0.256,1392.6901,0.182806,-424.226684,-424.217457,-424.216513,-424.260833,34.768,-1987.224366614,-2000.0983412581,-2011.953241286,-1845.771287834 -gdb_115368,COC1COC(C)C=C1,3.14817,1.08629,0.99461,2.054,82.22,-0.2401,0.0075,0.2475,1324.63,0.181958,-424.220338,-424.211073,-424.210129,-424.254764,34.434,-1983.2421945001,-1996.092323802,-2007.94722383,-1841.9629357131 -gdb_115369,COC1OCC(C)C=C1,3.49923,1.06764,0.94622,0.5998,81.5,-0.2497,0.0126,0.2623,1344.1553,0.182437,-424.23137,-424.222151,-424.221207,-424.265455,34.396,-1990.1648737881,-2003.043868504,-2014.898768532,-1848.671634432 -gdb_115370,COC1OCC(O)C=C1,2.47534,1.43482,1.37367,1.6361,72.8,-0.2511,-0.0047,0.2464,1073.5695,0.159547,-460.150774,-460.142073,-460.141129,-460.184158,32.64,-1803.2569255751,-1814.683236956,-1825.352144974,-1674.4387405101 -gdb_115371,OCC1CCC(O)C=C1,3.42866,0.96722,0.86208,2.3995,80.71,-0.2458,0.014,0.2599,1396.5227,0.18332,-424.234658,-424.225415,-424.224471,-424.268657,35.128,-1992.2281233801,-2005.09205788,-2016.946957908,-1850.68091825 -gdb_115372,OCC1OCC(O)C=C1,3.22068,1.09076,0.96363,1.5215,73.51,-0.2508,-0.0004,0.2504,1266.0388,0.159824,-460.157103,-460.148429,-460.147485,-460.190607,33.038,-1807.2284300361,-1818.6716841601,-1829.3405921781,-1678.485546051 -gdb_115373,CC1CCC(CO)CC1,3.07547,0.96134,0.85583,1.2267,88.4,-0.2612,0.0779,0.3391,1486.0988,0.230627,-389.516102,-389.506387,-389.505443,-389.550297,37.776,-2304.8273793111,-2320.9499680481,-2335.176852096,-2136.9172660731 -gdb_115374,CC1CCC(CO)CO1,3.15824,0.99937,0.88519,2.5353,81.5,-0.2386,0.0734,0.312,1416.105,0.206676,-425.435527,-425.426035,-425.425091,-425.469583,36.347,-2117.9326087871,-2132.4173990341,-2145.4582910721,-1963.0502098981 -gdb_115375,CC1CCC(CO)OC1,3.07702,1.0505,0.92577,2.5732,81.5,-0.2537,0.0754,0.3291,1375.3477,0.207167,-425.441671,-425.432436,-425.431492,-425.475428,35.805,-2121.7880240831,-2136.4340841431,-2149.474976181,-1966.7180000031 -gdb_115376,CC1COC(CO)CO1,3.24523,1.06644,0.94728,1.7691,74.58,-0.2407,0.0765,0.3172,1317.1156,0.183094,-461.358102,-461.349079,-461.348135,-461.391734,34.428,-1933.0144916131,-1946.015850584,-1957.870750612,-1790.980967008 -gdb_115377,CC1COC(CO)OC1,2.74319,1.19987,1.16062,3.1768,74.49,-0.2585,0.0759,0.3344,1207.8262,0.183091,-461.365965,-461.356968,-461.356024,-461.399634,34.151,-1937.9485948801,-1950.966269085,-1962.821169113,-1795.9382881081 -gdb_115378,CC1OCC(CO)CO1,2.86424,1.138,1.02302,1.275,74.4,-0.2576,0.0706,0.3282,1274.7745,0.182802,-461.366886,-461.357668,-461.356723,-461.400963,34.629,-1938.5265306691,-1951.405525385,-1963.259797904,-1796.772247569 -gdb_115379,CCC1CCC(C)CC1,3.04046,0.94826,0.84711,0.0766,95.57,-0.2826,0.0784,0.361,1559.3178,0.254029,-353.594272,-353.584309,-353.583364,-353.628779,39.067,-2490.21299069,-2507.9576901921,-2523.369938741,-2309.3837221601 -gdb_115380,CCC1CCC(C)CO1,3.07333,1.02972,0.91299,1.1542,89.02,-0.2414,0.0811,0.3225,1450.2498,0.229957,-389.518543,-389.508827,-389.507883,-389.552828,37.524,-2306.3591287801,-2322.4810900081,-2336.707974056,-2138.505491352 -gdb_115381,CCC1CCC(C)OC1,3.13148,0.98282,0.87393,1.2923,88.63,-0.2392,0.0798,0.319,1490.0481,0.230184,-389.513898,-389.504195,-389.503251,-389.548178,37.602,-2303.444349475,-2319.5744683201,-2333.801352368,-2135.5875745021 -gdb_115382,CCC1CCC(O)CC1,3.1109,0.95666,0.85301,1.6923,88.32,-0.2551,0.0632,0.3184,1499.7559,0.230318,-389.521183,-389.511399,-389.510455,-389.555585,37.994,-2308.0157525401,-2324.0950431561,-2338.321927204,-2140.2355336651 -gdb_115383,CCC1CCC(O)CO1,3.11424,1.05691,0.93523,1.8115,81.73,-0.2453,0.076,0.3213,1378.2459,0.206705,-425.446076,-425.436767,-425.435823,-425.479994,36.07,-2124.5522012281,-2139.1518256221,-2152.1927176601,-1969.583206097 -gdb_115384,CCC1COC(C)CO1,3.23738,1.04736,0.93494,0.2154,82.07,-0.2311,0.0879,0.319,1390.4298,0.206005,-425.436227,-425.426749,-425.425805,-425.470354,36.089,-2118.371865087,-2132.86544046,-2145.9063324981,-1963.534019337 -gdb_115385,CCC1COC(C)OC1,3.30025,1.00618,0.89963,1.8146,81.28,-0.2521,0.0769,0.3291,1423.8002,0.20619,-425.438151,-425.42865,-425.427706,-425.472416,36.097,-2119.5791924031,-2134.058335069,-2147.0992271071,-1964.827942895 -gdb_115386,CCC1OCC(C)CO1,3.22195,1.07377,0.95803,1.5032,82.03,-0.2541,0.0844,0.3385,1373.3287,0.206055,-425.446124,-425.436672,-425.435728,-425.480255,35.868,-2124.5823216601,-2139.092212267,-2152.133104305,-1969.746985946 -gdb_115387,CCC1OCC(O)CO1,3.30692,1.09009,0.96904,1.8558,74.81,-0.2472,0.084,0.3311,1312.9369,0.18269,-461.372802,-461.363683,-461.362739,-461.406657,34.514,-1942.2388739131,-1955.17999202,-1967.034892048,-1800.3452838151 -gdb_115388,COC1CCC(C)CC1,2.80861,1.05899,0.96702,1.0106,89.09,-0.2456,0.0777,0.3233,1414.0007,0.229935,-389.51399,-389.504222,-389.503278,-389.548535,37.452,-2303.502080303,-2319.5914110631,-2333.818295111,-2135.8115952151 -gdb_115389,COC1CCC(C)CO1,3.19678,1.07283,0.95064,1.4795,82.36,-0.2467,0.0811,0.3278,1366.9301,0.206316,-425.439424,-425.429985,-425.42904,-425.473509,35.751,-2120.37801136,-2134.8960595841,-2147.936324113,-1965.513810232 -gdb_115390,COC1CCC(C)OC1,2.8717,1.11666,1.00451,1.3,82.71,-0.2348,0.0794,0.3142,1341.8698,0.205819,-425.433288,-425.423746,-425.422802,-425.467812,35.905,-2116.5276161361,-2130.981030933,-2144.021922971,-1961.9388914591 -gdb_115391,COC1CCC(O)CC1,3.2306,0.99497,0.88885,1.9272,81.75,-0.2492,0.0639,0.3131,1413.9384,0.206474,-425.437501,-425.427937,-425.426993,-425.471819,36.353,-2119.1713115531,-2133.610921152,-2146.65181319,-1964.4533200221 -gdb_115392,COC1CCC(O)CO1,3.24305,1.10002,0.97302,2.2008,75.13,-0.2492,0.08,0.3291,1297.4472,0.183062,-461.366859,-461.357827,-461.356883,-461.400582,34.285,-1938.5095879261,-1951.505299316,-1963.360199344,-1796.5331666401 -gdb_115393,COC1COC(C)CO1,3.12957,1.13712,1.02478,0.9072,75.43,-0.2388,0.0887,0.3275,1283.4495,0.182194,-461.359937,-461.350667,-461.349723,-461.393963,34.36,-1934.1659706281,-1947.012334876,-1958.867234904,-1792.379684569 -gdb_115394,COC1COC(C)OC1,3.11831,1.12467,1.02072,2.2855,75.76,-0.2418,0.078,0.3197,1292.5475,0.181851,-461.357167,-461.347905,-461.346961,-461.391452,34.25,-1932.4277706981,-1945.279155018,-1957.134055046,-1790.80400947 -gdb_115395,OCC1CCC(O)CC1,3.14469,0.97118,0.86264,2.2848,81.19,-0.2548,0.0639,0.3187,1425.889,0.206888,-425.44304,-425.433494,-425.43255,-425.477153,36.714,-2122.6470839041,-2137.097988665,-2150.138880703,-1967.800453028 -gdb_115396,OCC1CCC(O)CO1,3.12808,1.07554,0.94628,1.4936,74.3,-0.2554,0.0694,0.3248,1306.5446,0.183797,-461.368752,-461.359889,-461.358945,-461.402184,34.42,-1939.697462463,-1952.7992228741,-1964.6541229021,-1797.538436058 -gdb_115397,OCC1OCC(O)CO1,2.8154,1.22834,1.1834,3.0268,67.36,-0.2549,0.0692,0.3241,1147.3929,0.159766,-497.292303,-497.283666,-497.282722,-497.325722,32.721,-1755.3917940731,-1766.857638521,-1777.526546539,-1626.339548151 -gdb_115398,CCC1CCC(O1)=NC,2.41682,1.21213,0.89181,2.7705,85.27,-0.2386,0.0348,0.2733,1399.0723,0.194081,-404.382036,-404.372153,-404.371209,-404.417908,35.594,-2072.4382062871,-2085.7890877711,-2098.236983804,-1925.3287613811 -gdb_115399,CCC1COC(C1)=NC,5.24755,0.79613,0.71808,2.8679,86.27,-0.2386,0.0369,0.2754,1648.5542,0.194011,-404.377712,-404.367729,-404.366785,-404.413871,35.629,-2069.724857371,-2083.012987955,-2095.460883988,-1922.795507548 -gdb_115400,CCC1OCC(O1)=NC,2.54959,1.20532,0.89255,1.6647,78.23,-0.2519,0.0269,0.2788,1362.7272,0.169802,-440.30477,-440.295014,-440.29407,-440.340565,34.152,-1887.6198630441,-1899.272705174,-1910.534609197,-1753.5770380451 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-gdb_115449,CCC1COC(C1)C=O,3.12564,0.9535,0.94948,3.1906,78.89,-0.2382,-0.0225,0.2156,1389.4701,0.181747,-424.244357,-424.234856,-424.233912,-424.279717,34.092,-1998.3143331711,-2011.016370349,-2022.871270377,-1857.62116779 -gdb_115450,CCC1COC(O1)C=O,3.38883,0.99572,0.85149,3.8275,72.49,-0.2427,-0.0337,0.209,1386.8534,0.157553,-460.171045,-460.16169,-460.160746,-460.206586,32.837,-1815.9771605141,-1826.9930810091,-1837.6619890271,-1688.512512362 -gdb_115451,CCC1OCC(O1)C=O,3.27947,1.03956,0.91875,2.2179,72.54,-0.2508,-0.0312,0.2196,1338.4249,0.15766,-460.173874,-460.164575,-460.163631,-460.2092,32.573,-1817.7523834751,-1828.8034444741,-1839.4723524921,-1690.1528208881 -gdb_115452,COC1CC(CO1)C=O,4.18405,0.88745,0.8381,2.4704,73.37,-0.2552,-0.0258,0.2294,1412.3842,0.158325,-460.174016,-460.16479,-460.163846,-460.209328,32.339,-1817.8414897531,-1828.938358909,-1839.607266927,-1690.2331420401 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-gdb_115457,OCC1CC(CO1)C=O,4.73799,0.8467,0.79231,1.2733,72.12,-0.2525,-0.028,0.2246,1434.1702,0.158879,-460.170568,-460.161484,-460.16054,-460.205858,32.508,-1815.6778387211,-1826.863814155,-1837.5327221731,-1688.05568581 -gdb_115458,OCC1CCC(C1)C=O,3.82936,0.82893,0.77403,2.4437,79.49,-0.2462,-0.0167,0.2295,1509.1051,0.182387,-424.246027,-424.236389,-424.235445,-424.283576,34.476,-1999.3622732011,-2011.9783416461,-2023.833241674,-1860.042725021 -gdb_115459,OCC1CCC(O1)C=O,2.47924,1.2428,0.93578,4.1968,71.93,-0.246,-0.0266,0.2195,1275.2328,0.158674,-460.171749,-460.162641,-460.161696,-460.206814,32.583,-1816.4189268501,-1827.589842068,-1838.258122577,-1688.6555844141 -gdb_115460,OCC1CCN(C1)C=O,3.99897,0.86619,0.73753,5.2821,77.27,-0.234,0.0319,0.2659,1509.2421,0.171872,-440.318222,-440.308918,-440.307974,-440.35329,33.314,-1896.061114112,-1907.9975903101,-1919.259494333,-1761.5620900701 -gdb_115461,OCC1COC(C1)C=O,4.24099,0.89331,0.82535,1.4982,71.11,-0.2482,-0.0345,0.2137,1394.8045,0.158409,-460.16676,-460.157499,-460.156555,-460.202064,32.857,-1813.2882844491,-1824.36319079,-1835.032098808,-1685.674916664 -gdb_115462,OCC1COC(O1)C=O,3.48173,1.00551,0.85892,2.767,65.2,-0.2507,-0.0412,0.2095,1318.576,0.134593,-496.092544,-496.083661,-496.082717,-496.127408,31.184,-1630.3838436561,-1639.918215402,-1649.40113141,-1515.609310011 -gdb_115463,OCC1OCC(O1)C=O,3.52523,1.14404,1.08497,2.2495,64.69,-0.2536,-0.0352,0.2184,1151.4181,0.134764,-496.09517,-496.086509,-496.085565,-496.129347,30.784,-1632.0316822901,-1641.705361034,-1651.188277042,-1516.826049962 -gdb_115464,CCC1CCC(C=O)=C1,3.70253,0.85928,0.72604,3.5927,89.06,-0.2463,-0.0529,0.1934,1585.0524,0.182309,-387.129286,-387.119935,-387.118991,-387.164003,34.242,-2062.782097795,-2075.5788888321,-2087.43378886,-1921.9414677991 -gdb_115465,CCC1CNC(C=O)=N1,3.84751,0.92887,0.78184,2.5079,80.36,-0.2312,-0.068,0.1632,1464.8304,0.159715,-419.237697,-419.22867,-419.227725,-419.27197,32.717,-1833.6026333061,-1844.8243767531,-1855.4926572621,-1705.2381372481 -gdb_115466,CCC1COC(C=O)=N1,2.86401,1.07532,0.82014,3.8024,75.63,-0.2607,-0.0753,0.1854,1395.8332,0.146815,-439.108761,-439.099709,-439.098764,-439.143608,31.746,-1764.9650713771,-1775.2825743551,-1785.3578588591,-1643.698329618 -gdb_115467,CCC1OCC(C=O)=C1,4.9907,0.83257,0.75767,3.2045,82.35,-0.2468,-0.065,0.1818,1515.3943,0.157999,-423.049046,-423.039846,-423.038902,-423.08383,32.768,-1876.097542786,-1887.211354685,-1897.880262703,-1748.413893993 -gdb_115468,COC1CCC(C=O)=C1,4.11453,0.86948,0.74523,3.3662,82.22,-0.2499,-0.0595,0.1904,1508.8246,0.15837,-423.042854,-423.03373,-423.032786,-423.07746,32.61,-1872.212007058,-1883.3735096411,-1894.042417659,-1744.4166616631 -gdb_115469,COC1OCC(C=O)=C1,4.85906,0.88313,0.81073,2.7358,74.31,-0.263,-0.0712,0.1917,1407.0893,0.13457,-458.969548,-458.960713,-458.959769,-459.003822,30.946,-1689.8785994551,-1699.443719142,-1708.92663515,-1574.9898591721 -gdb_115470,OCC1CCC(C=O)=C1,3.7082,0.87649,0.73645,4.1673,81.66,-0.2453,-0.0517,0.1936,1506.153,0.158936,-423.050991,-423.04188,-423.040936,-423.085463,32.924,-1877.3180477911,-1888.487707991,-1899.156616009,-1749.4386161901 -gdb_115471,OCC1CNC(C=O)=N1,3.54576,1.00424,0.83793,2.3864,72.77,-0.2361,-0.0766,0.1595,1336.9133,0.136735,-455.160264,-455.151644,-455.1507,-455.194134,31.136,-1648.67949606,-1658.3789026731,-1667.861818681,-1533.177051975 -gdb_115472,OCC1COC(C=O)=N1,3.76863,0.97142,0.81277,1.8057,68.92,-0.2661,-0.0817,0.1844,1350.7676,0.124163,-475.034538,-475.026034,-475.02509,-475.068681,29.91,-1582.0562380211,-1590.939882934,-1599.829802937,-1473.462668026 -gdb_115473,OCC1OCC(C=O)=C1,4.94019,0.84848,0.77462,1.9775,74.64,-0.2517,-0.0727,0.1791,1428.6013,0.135131,-458.971031,-458.962321,-458.961376,-459.005233,31.052,-1690.8091953021,-1700.452753614,-1709.935042113,-1575.875274371 -gdb_115474,CCC1=CC(CC1)OC,3.25262,0.87451,0.76599,1.1777,90.08,-0.2331,0.0245,0.2576,1615.2217,0.205225,-388.303013,-388.292933,-388.291989,-388.338837,36.618,-2171.4547339241,-2185.5711763881,-2198.612068426,-2017.9377946191 -gdb_115475,CCC1=CC(CO)CC1,3.3649,0.84437,0.71992,1.2297,89.57,-0.2235,0.0335,0.257,1654.3459,0.20573,-388.309382,-388.299339,-388.298395,-388.344858,36.962,-2175.4513387451,-2189.5909990421,-2202.63189108,-2021.7160263081 -gdb_115476,CCC1=CC(CO)OC1,4.8401,0.80332,0.73853,3.1782,82.09,-0.2304,0.014,0.2444,1592.583,0.182048,-424.233108,-424.223449,-424.222504,-424.268443,35.062,-1991.2554844301,-2003.8583751861,-2015.7126477051,-1850.5466313241 -gdb_115477,CCC1=CC(OC)OC1,4.84496,0.83235,0.76603,1.3219,82.7,-0.2459,0.0147,0.2605,1574.7014,0.181394,-424.232471,-424.222674,-424.22173,-424.267964,34.961,-1990.855761197,-2003.372055711,-2015.226955739,-1850.2460545131 -gdb_115478,CCC1=NC(CO)CO1,3.04956,0.991,0.84743,2.4021,76.93,-0.2453,0.0171,0.2624,1433.4946,0.1714,-440.310171,-440.300771,-440.299826,-440.345488,33.728,-1891.0090391531,-1902.8852744871,-1914.146551001,-1756.666264852 -gdb_115479,CCC1CCC(CC)=C1,3.3357,0.83299,0.71288,0.2428,96.87,-0.224,0.0322,0.2562,1729.6808,0.229108,-352.38785,-352.377567,-352.376623,-352.42353,38.282,-2361.0239478061,-2376.7907389401,-2391.017622988,-2194.3017091051 -gdb_115480,CCC1CCC(CO)=C1,2.51293,0.98659,0.74049,1.5029,89.49,-0.2229,0.0346,0.2575,1600.9648,0.205449,-388.307399,-388.297305,-388.296361,-388.342851,37.079,-2174.206988398,-2188.3146457361,-2201.355537774,-2020.4566157451 -gdb_115481,CCC1CCC(OC)=N1,2.52429,1.12164,0.81527,0.7794,84.88,-0.2426,0.0366,0.2792,1473.8862,0.194526,-404.380889,-404.371183,-404.370239,-404.41579,35.461,-2071.7184534641,-2085.1804040411,-2097.628300074,-1923.9996973191 -gdb_115482,CCC1CNC(OC)=N1,2.69633,1.11137,0.82415,1.4412,80.91,-0.214,0.0602,0.2742,1443.7749,0.183484,-420.431524,-420.421923,-420.420979,-420.466346,34.784,-1954.8882003351,-1967.5268591041,-1979.381759132,-1813.497244946 -gdb_115483,CCC1COC(CC)=N1,3.11154,0.95285,0.82515,1.0903,84.36,-0.2387,0.0288,0.2675,1524.6942,0.194185,-404.386595,-404.376673,-404.375729,-404.422517,35.549,-2075.2990198181,-2088.625428451,-2101.073324484,-1928.2209503621 -gdb_115484,CCC1COC(CO)=N1,2.57326,1.11346,0.81936,3.0616,76.88,-0.2541,0.0192,0.2733,1429.9388,0.170813,-440.307861,-440.298302,-440.297357,-440.343084,34.098,-1889.5594933631,-1901.335954766,-1912.59723128,-1755.157733216 -gdb_115485,CCC1OCC(CC)=C1,4.7969,0.79134,0.72724,1.7308,89.94,-0.2241,0.0231,0.2472,1679.0208,0.204837,-388.310217,-388.300063,-388.299119,-388.346095,36.805,-2175.9753087601,-2190.0453155581,-2203.086207596,-2022.492254941 -gdb_115486,CCC1OCC(CO)=C1,3.90046,0.85393,0.73906,2.3814,82.61,-0.2246,0.0251,0.2497,1583.5902,0.181133,-424.229268,-424.219309,-424.218364,-424.264841,35.595,-1988.8458498701,-2001.260487926,-2013.114760445,-1848.286343906 -gdb_115487,CNC1=NC(CO)CO1,3.77929,0.96514,0.81558,3.4913,75,-0.2176,0.0514,0.269,1423.2694,0.160455,-456.360134,-456.350734,-456.34979,-456.395412,33.212,-1773.757099976,-1784.744155057,-1795.413063075,-1645.767226791 -gdb_115488,COC1=NC(CO)CC1,2.50692,1.16876,0.83441,2.572,77.39,-0.2459,0.0254,0.2713,1389.5082,0.171747,-440.305061,-440.295832,-440.294888,-440.339544,33.659,-1887.8024681631,-1899.7860075361,-1911.047911559,-1752.936351356 -gdb_115489,COC1=NC(CO)CN1,2.65809,1.16609,0.84697,3.0017,73.51,-0.2222,0.0492,0.2714,1354.9356,0.160679,-456.355543,-456.346419,-456.345475,-456.389926,33.005,-1770.8762061571,-1782.036453722,-1792.70536174,-1642.324712417 -gdb_115490,COC1CCC(CO)=C1,2.73769,0.99298,0.75984,1.9808,82.84,-0.232,0.0274,0.2594,1526.5892,0.181587,-424.222719,-424.212845,-424.211901,-424.258141,35.403,-1984.7362934291,-1997.2042697501,-2009.059169778,-1844.0820336061 -gdb_115491,COC1OCC(CO)=C1,3.75455,0.9117,0.78569,0.7065,74.84,-0.2527,0.009,0.2616,1473.6912,0.158077,-460.152712,-460.143295,-460.142351,-460.187543,33.551,-1804.4730380171,-1815.450052954,-1826.118960972,-1676.562858475 -gdb_115492,OCC1CCC(CO)=C1,2.41559,1.06148,0.79551,3.2328,81.39,-0.2279,0.0217,0.2496,1469.2293,0.182348,-424.228928,-424.219127,-424.218183,-424.264264,35.636,-1988.6324968101,-2001.1462812881,-2013.001181316,-1847.9242712131 -gdb_115493,OCC1CNC(CO)=N1,2.479,1.18471,0.8609,4.3657,73.36,-0.233,0.0135,0.2465,1341.3076,0.160229,-456.350245,-456.340994,-456.34005,-456.384839,33.642,-1767.551663475,-1778.632217397,-1789.301125415,-1639.132574134 -gdb_115494,OCC1COC(CO)=N1,2.57782,1.14607,0.8351,2.7236,69.54,-0.2583,0.0078,0.2661,1351.7233,0.147692,-476.230528,-476.221323,-476.220379,-476.265403,32.547,-1704.6991070171,-1714.919973609,-1724.995885622,-1583.193911838 -gdb_115495,OCC1OCC(CO)=C1,3.97897,0.86363,0.75165,4.0968,74.79,-0.2306,0.016,0.2466,1499.4751,0.158275,-460.152164,-460.142673,-460.141729,-460.18726,33.884,-1804.1291630851,-1815.059742356,-1825.728650374,-1676.385273428 -gdb_115496,CCC1CC(CO)CO1,3.86257,0.82256,0.77965,1.7156,82.27,-0.2464,0.077,0.3234,1585.1874,0.205979,-425.436299,-425.426366,-425.425422,-425.471818,36.552,-2118.4170457351,-2132.6251045131,-2145.6659965511,-1964.4526925131 -gdb_115497,CCC1CC(CO1)OC,3.91453,0.84973,0.80781,1.6387,83.26,-0.2413,0.0865,0.3278,1568.652,0.204931,-425.429764,-425.419665,-425.418721,-425.465703,36.403,-2114.31627442,-2128.4201667041,-2141.4610587421,-1960.6154749781 -gdb_115498,CCC1CCC(C1)OC,3.52871,0.82814,0.7836,0.9459,89.71,-0.244,0.0854,0.3294,1641.1779,0.229079,-389.505981,-389.49569,-389.494746,-389.541959,37.938,-2298.4763607221,-2314.2375042751,-2328.464388323,-2131.6850960311 -gdb_115499,CCC1CCC(CC)C1,4.54337,0.72082,0.65617,0.0893,96.45,-0.2938,0.0813,0.375,1864.5939,0.253066,-353.589705,-353.579112,-353.578168,-353.626027,39.592,-2487.347157087,-2504.6965259191,-2520.109401977,-2307.6568173921 -gdb_115500,CCC1CCC(CC)O1,2.31818,1.0868,0.78729,1.1614,89.64,-0.2458,0.0843,0.3301,1575.0613,0.228948,-389.520039,-389.509656,-389.508711,-389.556432,38.114,-2307.2978822441,-2323.0012949691,-2337.227551508,-2140.767033788 -gdb_115501,CCC1CCC(CO)C1,4.37723,0.74208,0.68296,1.2488,89.12,-0.2614,0.0793,0.3407,1749.7742,0.22961,-389.511038,-389.500744,-389.4998,-389.547006,38.316,-2301.6496737351,-2317.4089347611,-2331.635818809,-2134.8521339541 -gdb_115502,CCC1CCC(CO)O1,2.26566,1.17233,0.86205,2.7818,82,-0.2437,0.0786,0.3222,1436.3037,0.206179,-425.442809,-425.433035,-425.432091,-425.478224,36.334,-2122.5021293251,-2136.8099620341,-2149.8508540721,-1968.4725151671 -gdb_115503,CCC1CCC(OC)O1,2.21805,1.29114,0.95757,0.5794,82.2,-0.2525,0.0882,0.3407,1357.4473,0.205563,-425.44473,-425.434858,-425.433914,-425.480051,36.229,-2123.7075741141,-2137.9539109411,-2150.9948029791,-1969.6189741101 -gdb_115504,CCC1COC(C1)OC,3.76937,0.85972,0.82349,0.7909,82.39,-0.2534,0.0858,0.3392,1551.0693,0.205556,-425.439241,-425.429243,-425.428299,-425.474722,36.218,-2120.2631772131,-2134.430447906,-2147.471339944,-1966.274978649 -gdb_115505,CCC1COC(CC)C1,4.76942,0.75547,0.68991,1.6037,89.77,-0.2367,0.0828,0.3195,1764.331,0.228896,-389.514607,-389.504212,-389.503268,-389.550762,38.109,-2303.8892533561,-2319.5851359731,-2333.812020021,-2137.2090577581 -gdb_115506,CCC1COC(CC)O1,3.70871,0.88505,0.75792,1.0642,82.87,-0.2501,0.0911,0.3412,1605.5827,0.204985,-425.446362,-425.436199,-425.435255,-425.482466,36.487,-2124.7316688021,-2138.79540051,-2151.836292548,-1971.134408345 -gdb_115507,CCC1COC(CO)C1,4.52111,0.77925,0.71619,2.9577,81.92,-0.2442,0.0756,0.3198,1654.795,0.206252,-425.437661,-425.427837,-425.426893,-425.473202,36.284,-2119.2717129931,-2133.548170252,-2146.5890622901,-1965.321164969 -gdb_115508,CCC1COC(CO)O1,2.24445,1.37145,1.08226,2.0968,74.72,-0.2505,0.0794,0.3299,1232.5011,0.182223,-461.367635,-461.358132,-461.357188,-461.402543,34.679,-1938.9965349101,-1951.6966895611,-1963.5515895891,-1797.763711789 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-gdb_115569,CCC1COC1(C)C=O,2.67911,1.0817,1.00779,3.7465,79.34,-0.2376,-0.0233,0.2143,1329.009,0.179574,-424.222392,-424.212268,-424.211324,-424.257914,36.247,-1984.5310979861,-1996.842197057,-2008.697097085,-1843.9395890631 -gdb_115570,CCC1OCC1(C)C=O,2.72459,1.07203,0.99596,3.1727,79.58,-0.2518,-0.0278,0.224,1334.2939,0.179877,-424.223923,-424.213825,-424.212881,-424.259573,36.074,-1985.4918142651,-1997.81922857,-2009.674128598,-1844.980626494 -gdb_115571,CCC1OCC1(O)C=O,2.50685,1.11927,1.08402,2.6373,72.32,-0.2588,-0.0393,0.2195,1260.3338,0.15578,-460.150592,-460.140597,-460.139653,-460.186523,35.104,-1803.1427189371,-1813.757033672,-1824.42594169,-1675.9227992951 -gdb_115572,COC1CCC1(C)C=O,2.50276,1.11605,1.06473,2.6595,80.07,-0.2419,-0.0197,0.2222,1293.6442,0.179647,-424.219886,-424.209725,-424.208781,-424.255458,36.254,-1982.958560432,-1995.24644167,-2007.101341698,-1842.3984269591 -gdb_115573,COC1CCC1(O)C=O,2.07555,1.44269,1.19434,2.3774,72.67,-0.2444,-0.0308,0.2136,1151.547,0.156459,-460.149816,-460.140228,-460.139284,-460.184632,34.659,-1802.6557719531,-1813.5254828511,-1824.194390869,-1674.7361797761 -gdb_115574,COC1CNC1(C)C=O,2.79195,1.13135,1.04237,2.543,76.78,-0.2266,-0.0291,0.1975,1265.1915,0.168488,-440.260752,-440.250821,-440.249877,-440.295938,35.371,-1859.9981718821,-1871.541199937,-1882.80310396,-1725.573193902 -gdb_115575,COC1COC1(C)C=O,1.94451,1.57089,1.14115,1.6968,72.3,-0.2466,-0.0345,0.2121,1159.91,0.155548,-460.141827,-460.13181,-460.130866,-460.178313,34.739,-1797.6426025521,-1808.243112089,-1818.912020107,-1670.770950405 -gdb_115576,OCC1CCC1(O)C=O,2.42074,1.10096,1.05941,2.7973,72.3,-0.2445,-0.034,0.2105,1259.0897,0.156216,-460.148491,-460.138512,-460.137568,-460.18399,35.603,-1801.8243225281,-1812.448677407,-1823.117585425,-1674.3333189981 -gdb_115577,OCC1NCC1(O)C=O,2.70965,1.16892,1.03745,1.6136,68.44,-0.2396,-0.0395,0.2001,1204.4495,0.145946,-476.191527,-476.182093,-476.181149,-476.226379,33.966,-1680.2256285081,-1690.302795539,-1700.378707552,-1558.706000622 -gdb_115578,OCC1OCC1(O)C=O,2.85974,1.12002,1.02176,3.1045,65.54,-0.2554,-0.0488,0.2065,1209.9511,0.132946,-496.069743,-496.060273,-496.059328,-496.104803,33.418,-1616.0760109471,-1625.24203491,-1634.724323409,-1501.424469066 -gdb_115579,CC1(CO)CCC1CO,3.00286,0.97227,0.89434,0.9555,81.61,-0.2603,0.0704,0.3307,1415.5492,0.204049,-425.405879,-425.395334,-425.394389,-425.44118,39.082,-2099.3282219551,-2113.152245225,-2126.192509754,-1945.227071771 -gdb_115580,CC1(CO)COC1CO,3.23009,0.98284,0.90483,2.7073,74.3,-0.2461,0.0598,0.3059,1365.8362,0.180923,-461.332663,-461.322577,-461.321633,-461.367655,36.877,-1917.0512901621,-1929.3856070661,-1941.2405070941,-1775.8711777971 -gdb_115581,CC1(CO)OCC1CO,3.19955,0.98073,0.91057,2.8062,74.35,-0.246,0.0643,0.3103,1366.051,0.18086,-461.336646,-461.326579,-461.325635,-461.371796,36.859,-1919.5506585091,-1931.896898084,-1943.751798112,-1778.4696925661 -gdb_115582,CCC1(C)CCC1CO,2.42509,1.01299,0.94413,1.3788,88.79,-0.2592,0.0762,0.3354,1456.1059,0.227589,-389.483157,-389.472416,-389.471471,-389.518575,40.33,-2284.1540953061,-2299.6328598091,-2313.859116348,-2117.0114255751 -gdb_115583,CCC1(C)CCC1OC,2.37215,1.09432,1.00743,0.9213,89.48,-0.2422,0.0845,0.3267,1416.4995,0.227073,-389.481473,-389.47073,-389.469786,-389.516924,39.992,-2283.0973701501,-2298.5748796351,-2312.801763683,-2115.9754082161 -gdb_115584,CCC1(C)COC1CO,2.64174,1.04198,0.93554,2.7647,81.22,-0.2453,0.0628,0.3081,1404.0273,0.204418,-425.409312,-425.398997,-425.398053,-425.444754,38.117,-2101.4824603521,-2115.4508106921,-2128.49170273,-1947.469788937 -gdb_115585,CCC1(C)OCC1CO,2.58155,1.02789,0.94997,2.3824,81.68,-0.2389,0.0683,0.3073,1407.8287,0.203643,-425.411195,-425.400536,-425.399591,-425.447276,38.73,-2102.6640597991,-2116.416547043,-2129.456811572,-1949.052366635 -gdb_115586,CCC1(C)OCC1OC,2.5003,1.11262,1.01828,1.9609,82.46,-0.2421,0.0759,0.318,1367.3569,0.203027,-425.407603,-425.396971,-425.396026,-425.443514,38.412,-2100.4100474711,-2114.179477458,-2127.2197419871,-1946.691677777 -gdb_115587,CCC1(O)CCC1CO,2.52394,1.02581,0.94476,2.1265,81.8,-0.2507,0.0703,0.3211,1409.7147,0.203825,-425.413634,-425.403097,-425.402153,-425.448926,39.269,-2104.1945542501,-2118.023597592,-2131.06448963,-1950.087756485 -gdb_115588,CCC1(O)CCC1OC,2.45989,1.10747,1.00504,1.2058,82.47,-0.2423,0.0708,0.3131,1373.3618,0.203274,-425.411195,-425.400632,-425.399688,-425.44662,38.951,-2102.6640597991,-2116.476787907,-2129.517679945,-1948.640720731 -gdb_115589,CCC1(O)COC1CO,2.7188,1.03182,0.95017,3.6732,74.5,-0.2477,0.0499,0.2976,1362.8742,0.180247,-461.337127,-461.326863,-461.325919,-461.372826,37.275,-1919.8524903381,-1932.0751106401,-1943.9300106681,-1779.116026836 -gdb_115590,CCC1CCC1(C)CC,2.67043,0.96183,0.88451,0.1083,95.94,-0.2726,0.0802,0.3528,1557.0605,0.250955,-353.56398,-353.552995,-353.55205,-353.599748,41.595,-2471.2044880621,-2488.3078733661,-2503.720121915,-2291.166508381 -gdb_115591,CCC1CCC1(C)CO,2.73628,0.96878,0.88987,1.352,88.93,-0.2609,0.0739,0.3349,1492.6815,0.227544,-389.486195,-389.475432,-389.474488,-389.521727,40.303,-2286.0604676481,-2301.5254269531,-2315.752311001,-2118.9893339431 -gdb_115592,CCC1CCC1(C)OC,2.68554,1.01584,0.93045,0.9501,89.35,-0.2408,0.0847,0.3255,1470.8144,0.227012,-389.483558,-389.472839,-389.471895,-389.519008,40.067,-2284.4057264151,-2299.8982961161,-2314.125180164,-2117.2831369721 -gdb_115593,CCC1CCC1(O)CC,2.80021,0.98964,0.89101,1.3148,89.13,-0.2514,0.0674,0.3188,1503.2934,0.227191,-389.494314,-389.483522,-389.482578,-389.529902,40.54,-2291.155213219,-2306.6019747631,-2320.828858811,-2124.1192200181 -gdb_115594,CCC1CCC1(O)CO,3.05495,0.98891,0.90142,2.2162,81.83,-0.2461,0.062,0.308,1429.472,0.204159,-425.418277,-425.407945,-425.407,-425.453327,38.851,-2107.1080785371,-2121.0657612241,-2134.106025753,-1952.8494235941 -gdb_115595,CCC1COC1(C)CC,2.9645,0.95301,0.90054,1.6967,88.77,-0.2379,0.0805,0.3183,1508.9789,0.226999,-389.491677,-389.480778,-389.479834,-389.528192,40.021,-2289.500471986,-2304.880090067,-2319.106974115,-2123.046179628 -gdb_115596,CCC1COC1(C)CO,3.11259,0.97222,0.90642,2.605,81.38,-0.2448,0.0724,0.3172,1434.4282,0.204221,-425.416534,-425.406213,-425.405268,-425.451957,38.174,-2106.0143303501,-2119.978915636,-2133.019180165,-1951.989736264 -gdb_115597,CCC1OCC1(C)CC,2.95255,0.95227,0.89705,1.7504,88.98,-0.239,0.0755,0.3145,1510.8347,0.227224,-389.488128,-389.477312,-389.476368,-389.524235,39.83,-2287.2734425451,-2302.705143873,-2316.932027921,-2120.563126515 -gdb_115598,CCC1OCC1(C)CO,3.10182,0.9736,0.90264,2.0372,81.82,-0.2404,0.0677,0.3082,1435.6702,0.203698,-425.410863,-425.400232,-425.399288,-425.446631,38.634,-2102.4557268111,-2116.2257843071,-2129.266676345,-1948.6476233301 -gdb_115599,CCC1OCC1(C)OC,2.96247,1.00355,0.94241,1.95,82.46,-0.2418,0.0748,0.3166,1426.5179,0.203131,-425.405433,-425.394877,-425.393932,-425.441069,38.374,-2099.0483529411,-2112.865473612,-2125.905738141,-1945.1574182721 -gdb_115600,CCC1OCC1(O)CC,3.16809,0.98073,0.90396,2.3981,82.08,-0.2428,0.0565,0.2993,1452.2639,0.20331,-425.41736,-425.406731,-425.405787,-425.45313,38.837,-2106.532652784,-2120.303965298,-2133.344857336,-1952.725804321 -gdb_115601,CCC1OCC1(O)CO,3.25973,0.99315,0.91055,3.0949,74.99,-0.2427,0.053,0.2956,1385.0954,0.180398,-461.341805,-461.331666,-461.330721,-461.377025,37.071,-1922.7879774401,-1935.089036367,-1946.943308886,-1781.7509371271 -gdb_115602,COC1(C)CCC1CO,2.46826,1.14111,0.98055,1.364,81.87,-0.2417,0.0808,0.3225,1352.0785,0.203558,-425.403752,-425.393259,-425.392315,-425.438953,38.802,-2097.9935103121,-2111.85016405,-2124.891056088,-1943.8296092281 -gdb_115603,COC1(C)COC1CO,2.62842,1.13698,0.99899,3.5268,74.68,-0.2451,0.0593,0.3044,1305.1139,0.180241,-461.327942,-461.31785,-461.316906,-461.363102,36.652,-1914.0888201731,-1926.4193720231,-1938.2742720511,-1773.0141293201 -gdb_115604,COC1CCC1(C)CO,2.7434,1.03115,0.9351,1.4075,82.19,-0.2432,0.0712,0.3144,1401.0598,0.203617,-425.404227,-425.393649,-425.392705,-425.439843,38.701,-2098.2915770871,-2112.0948925601,-2125.135784598,-1944.3880922381 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-gdb_115617,CCC1CCC11CC1C,2.20159,1.22217,0.94258,0.1015,93.5,-0.2503,0.0838,0.3341,1419.7389,0.228261,-352.343868,-352.333718,-352.332774,-352.379016,38.504,-2333.424846968,-2349.2750967991,-2363.501980847,-2166.368773479 -gdb_115618,CCC1CCC11CC1O,2.34896,1.16952,0.97849,1.2243,86.36,-0.2469,0.0787,0.3256,1364.8274,0.204565,-388.265763,-388.255858,-388.254914,-388.301062,37.314,-2148.0800236741,-2162.3062802131,-2175.347172251,-1994.2336421441 -gdb_115619,CCC1CCC11OC1C,2.36926,1.18422,0.96666,1.6528,86.18,-0.2522,0.0775,0.3297,1377.8993,0.204065,-388.2759,-388.265971,-388.265027,-388.310925,37.044,-2154.441082407,-2168.6522787301,-2181.693170768,-2000.4227634111 -gdb_115620,CCC1COC11CC1C,2.39377,1.16692,0.95541,1.7271,86.14,-0.2196,0.0746,0.2942,1387.2858,0.204282,-388.266058,-388.256127,-388.255183,-388.301138,36.951,-2148.265138829,-2162.4750801341,-2175.515972172,-1994.281332828 -gdb_115621,CCC1COC11CC1O,2.42872,1.18811,0.97339,1.5757,79.1,-0.2236,0.0658,0.2894,1325.887,0.180738,-424.187198,-424.177596,-424.176652,-424.22197,35.694,-1962.4465462401,-1975.085205009,-1986.940105037,-1821.384405567 -gdb_115622,CCC1OCC11CC1C,2.46865,1.15572,0.96276,1.7575,86.37,-0.2375,0.0776,0.3151,1380.5611,0.204477,-388.267164,-388.257281,-388.256337,-388.302072,36.78,-2148.959163783,-2163.19922552,-2176.240117558,-1994.867426234 -gdb_115623,CCC1OCC11CC1O,2.49794,1.18157,0.98061,2.8781,79.34,-0.2378,0.0715,0.3094,1318.1913,0.180873,-424.188521,-424.178939,-424.177995,-424.223183,35.537,-1963.2767406471,-1975.9279495961,-1987.782849624,-1822.145573984 -gdb_115624,CCC1OCC11CN1C,2.56559,1.17687,0.9844,1.796,83.2,-0.2331,0.076,0.3091,1336.3512,0.19278,-404.300922,-404.291264,-404.29032,-404.3355,35.811,-2021.5384412611,-2035.0305122701,-2047.478408303,-1873.6169997091 -gdb_115625,CCC1OCC11NC1C,2.5269,1.16156,0.96011,1.8335,83.01,-0.2388,0.0651,0.3038,1361.8193,0.193038,-404.312077,-404.302305,-404.30136,-404.346974,36.008,-2028.5383041561,-2041.958839139,-2054.406107663,-1880.817037975 -gdb_115626,CCC1OCC11OC1C,2.54533,1.1878,0.96565,1.8199,79.27,-0.2493,0.0762,0.3255,1334.5593,0.180223,-424.197246,-424.187554,-424.18661,-424.232097,35.342,-1968.7517566721,-1981.333939631,-1993.188839659,-1827.73918921 -gdb_115627,CN1CC11CCC1CO,2.7176,1.10942,0.97126,1.2227,83.02,-0.2245,0.0785,0.303,1338.3809,0.193059,-404.299637,-404.28985,-404.288906,-404.334566,36.282,-2020.7320921961,-2034.1432145441,-2046.591110577,-1873.030906303 -gdb_115628,CN1CC11COC1CO,2.9088,1.11,0.99657,3.2261,75.7,-0.2363,0.0579,0.2942,1284.9757,0.169876,-440.222774,-440.21354,-440.212596,-440.257044,34.096,-1836.1666350801,-1848.1470369081,-1859.408940931,-1701.166858856 -gdb_115629,COC1CCC11CC1C,2.15907,1.38677,1.01015,1.0201,87.28,-0.2406,0.0818,0.3224,1311.5929,0.204546,-388.261816,-388.251986,-388.251041,-388.296527,36.775,-2145.6032456511,-2159.8765653651,-2172.916829894,-1991.387888829 -gdb_115630,COC1CCC11CC1O,2.14517,1.45835,1.03282,2.1239,79.78,-0.2264,0.0717,0.2981,1243.2745,0.181013,-424.182013,-424.172463,-424.171519,-424.216556,35.546,-1959.1929120751,-1971.8642013121,-1983.71910134,-1817.9870718411 -gdb_115631,COC1CCC11CN1C,2.24563,1.40079,1.03206,1.7571,84,-0.2231,0.0743,0.2974,1271.3102,0.192894,-404.296334,-404.286707,-404.285763,-404.33077,35.807,-2018.6594299691,-2032.1709537571,-2044.61884979,-1870.648882139 -gdb_115632,COC1CCC11NC1C,2.21032,1.38304,0.99732,2.0777,83.94,-0.2307,0.0765,0.3071,1301.5213,0.192938,-404.302289,-404.292548,-404.291604,-404.33709,36.04,-2022.396246064,-2035.8362338261,-2048.284129859,-1874.6147390191 -gdb_115633,COC1CCC11OC1C,2.22025,1.42599,1.00429,2.4895,80.2,-0.2479,0.0676,0.3155,1273.7468,0.180133,-424.187884,-424.178223,-424.177279,-424.222608,35.38,-1962.8770174141,-1975.4786531521,-1987.33355318,-1821.784756309 -gdb_115634,COC1COC11CC1C,2.33135,1.3037,1.01256,2.0549,79.95,-0.2245,0.0692,0.2937,1288.8453,0.180273,-424.180497,-424.170787,-424.169843,-424.215461,35.339,-1958.2416084311,-1970.8124962281,-1982.667396256,-1817.2999494861 -gdb_115635,COC1COC11CC1O,2.38631,1.3088,1.03261,1.414,72.92,-0.2282,0.063,0.2912,1233.1758,0.156638,-460.101176,-460.091767,-460.090823,-460.135819,34.128,-1772.1337341931,-1783.115769202,-1793.7846772201,-1644.105582959 -gdb_115636,OCC1CCC11CC1O,2.44333,1.15144,0.98217,2.1999,79.02,-0.2505,0.0708,0.3214,1306.7427,0.181443,-424.187015,-424.177454,-424.17651,-424.221692,35.9,-1962.331712093,-1974.996098731,-1986.850998759,-1821.209958065 -gdb_115637,OCC1COC11CC1O,2.5251,1.17715,0.9828,2.5829,72.02,-0.2253,0.0629,0.2882,1264.6043,0.157324,-460.107246,-460.09787,-460.096925,-460.141807,34.41,-1775.9427138231,-1786.945456629,-1797.6137371381,-1647.863106851 -gdb_115638,OCC1OCC11CC1O,1.90389,1.76759,1.11913,0.8456,71.3,-0.2351,0.0432,0.2783,1128.4284,0.158351,-460.108787,-460.099878,-460.098934,-460.142322,33.64,-1776.9097051921,-1788.205494701,-1798.874402719,-1648.186273986 -gdb_115639,CCC1CCC11CCC1,2.77114,1.10239,0.93815,0.0921,92.93,-0.264,0.0866,0.3505,1418.7885,0.229376,-352.344293,-352.334737,-352.333793,-352.378762,36.883,-2333.691538293,-2349.9145284701,-2364.141412518,-2166.2093861931 -gdb_115640,CCC1CCC11CCO1,2.63933,1.18348,0.97018,1.5144,85.71,-0.2341,0.0754,0.3095,1348.8295,0.20574,-388.272675,-388.263334,-388.262389,-388.307235,35.193,-2152.4173658821,-2166.9975374971,-2180.037802026,-1998.1072552011 -gdb_115641,CCC1CCC11COC1,2.61171,1.1568,0.94447,1.959,85.32,-0.2405,0.0693,0.3098,1363.7059,0.205753,-388.262524,-388.253142,-388.252197,-388.297369,34.999,-2146.047522023,-2160.6019657691,-2173.642230298,-1991.9162514071 -gdb_115642,CCC1COC11CCC1,2.62759,1.20181,0.97956,1.6855,85.44,-0.2357,0.0753,0.311,1339.7428,0.205717,-388.272008,-388.262705,-388.261761,-388.306635,35.166,-2151.9988173791,-2166.602834336,-2179.643726374,-1997.7307498011 -gdb_115643,CCC1COC11COC1,2.81479,1.15159,0.95653,2.6376,78.08,-0.2471,0.0678,0.3149,1319.349,0.181808,-424.188701,-424.17954,-424.178596,-424.223464,33.433,-1963.3896922671,-1976.305082505,-1988.1599825331,-1822.321904013 -gdb_115644,CCC1OCC11CCC1,3.07895,1.08819,0.94704,1.7449,85.75,-0.2395,0.0743,0.3138,1374.773,0.205619,-388.268288,-388.258917,-388.257973,-388.302947,35.129,-2149.664483899,-2164.225830244,-2177.266722282,-1995.416496609 -gdb_115645,CCC1OCC11CCO1,2.96124,1.15239,0.97562,2.3404,78.68,-0.2453,0.0678,0.313,1309.4967,0.181772,-424.194498,-424.185335,-424.184391,-424.229105,33.548,-1967.0273619401,-1979.94149716,-1991.796397188,-1825.861682282 -gdb_115646,CCC1OCC11COC1,2.96015,1.12266,0.95025,0.37,78.32,-0.2498,0.0581,0.3079,1322.3659,0.181813,-424.186085,-424.176904,-424.17596,-424.220868,33.324,-1961.7481287231,-1974.650968781,-1986.505868809,-1820.692890649 -gdb_115647,COC1CCC11CCC1,2.38163,1.38329,1.05255,1.0112,86.41,-0.2436,0.0859,0.3295,1267.833,0.205587,-388.262151,-388.252858,-388.251913,-388.296405,35.214,-2145.8134611661,-2160.423753213,-2173.464017742,-1991.311332731 -gdb_115648,COC1CCC11CCO1,2.60671,1.31224,1.04153,1.4778,79.26,-0.237,0.0708,0.3078,1245.9022,0.18189,-424.190054,-424.180961,-424.180017,-424.224379,33.55,-1964.238711944,-1977.1967727941,-1989.051672822,-1822.8960747481 -gdb_115649,COC1CCC11COC1,2.6026,1.27323,1.01223,2.918,78.99,-0.2385,0.0709,0.3095,1262.2604,0.181828,-424.180097,-424.170937,-424.169993,-424.214717,33.388,-1957.9906048311,-1970.9066225781,-1982.761522606,-1816.83308279 -gdb_115650,COC1CNC11COC1,2.7585,1.25736,1.01694,3.0308,75.58,-0.2251,0.0669,0.292,1240.8693,0.170357,-440.219822,-440.210805,-440.209861,-440.254174,32.804,-1834.3142285121,-1846.430799793,-1857.692703816,-1699.365908026 -gdb_115651,COC1COC11CCC1,2.57453,1.3364,1.04686,1.9981,79.2,-0.2397,0.0706,0.3103,1240.2961,0.181735,-424.18754,-424.178464,-424.17752,-424.221919,33.565,-1962.6611543181,-1975.629882821,-1987.484782849,-1821.352402608 -gdb_115652,COC1COC11COC1,2.77067,1.26665,1.01856,3.3651,71.87,-0.246,0.0633,0.3093,1223.4185,0.157793,-460.103299,-460.094367,-460.093423,-460.137835,31.841,-1773.4659358001,-1784.747292602,-1795.41620062,-1645.370641103 -gdb_115653,OCC1CCC11CCC1,2.82115,1.10598,0.9415,1.3169,85.73,-0.2599,0.0761,0.336,1356.7993,0.206019,-388.264057,-388.254736,-388.253792,-388.298349,35.574,-2147.00949332,-2161.602215115,-2174.643107153,-1992.531210227 -gdb_115654,OCC1CCC11CCO1,2.68394,1.18828,0.97434,2.5303,78.61,-0.2378,0.0723,0.31,1287.9391,0.182257,-424.192082,-424.182936,-424.181992,-424.226602,33.927,-1965.5113001961,-1978.4361030691,-1990.291003097,-1824.291027255 -gdb_115655,OCC1CCC11COC1,2.66814,1.15688,0.94714,1.3703,78.22,-0.2431,0.0692,0.3123,1303.814,0.182148,-424.182329,-424.173118,-424.172173,-424.217167,33.781,-1959.3912049191,-1972.2752197071,-1984.129492226,-1818.3704798401 -gdb_115656,OCC1COC11CCC1,2.72249,1.20167,0.98858,2.1536,78.36,-0.2368,0.0668,0.3036,1275.8301,0.182292,-424.192057,-424.182988,-424.182044,-424.226463,33.89,-1965.495612471,-1978.468733537,-1990.323633565,-1824.203803504 -gdb_115657,OCC1COC11COC1,2.91861,1.15192,0.96357,2.4633,71.05,-0.2496,0.0597,0.3092,1254.9961,0.158342,-460.108594,-460.099646,-460.098701,-460.143204,32.155,-1776.7885959551,-1788.059912613,-1798.728193122,-1648.739736924 -gdb_115658,OCC1OCC11CCC1,3.26466,1.08518,0.95353,2.7891,78.07,-0.2453,0.0585,0.3038,1307.6043,0.182825,-424.189887,-424.181003,-424.180059,-424.224021,33.379,-1964.1339179411,-1977.223128172,-1989.0780282,-1822.671426526 -gdb_115659,OCC1OCC11CCO1,3.145,1.14386,0.97979,3.1082,71.07,-0.2477,0.0539,0.3016,1246.0784,0.158803,-460.115277,-460.106538,-460.105594,-460.149552,31.893,-1780.9822386021,-1792.384704641,-1803.053612659,-1652.723164056 -gdb_115660,OCC1OCC11COC1,3.16321,1.1118,0.95495,1.4527,70.79,-0.2536,0.0463,0.2999,1258.1634,0.158968,-460.107144,-460.098444,-460.0975,-460.141404,31.592,-1775.8787079051,-1787.305646795,-1797.9745548131,-1647.610220724 -gdb_115661,CC#CC1CCC1CO,2.44796,0.93673,0.7306,1.4853,88.23,-0.2386,0.0536,0.2922,1609.8633,0.180973,-387.052599,-387.042118,-387.041174,-387.089888,36.789,-2014.6603151121,-2026.7480209791,-2038.602921007,-1875.433638264 -gdb_115662,CC#CC1COC1CO,2.62101,0.93587,0.74636,2.8124,80.38,-0.2439,0.0407,0.2846,1549.4123,0.157687,-422.97732,-422.967273,-422.966329,-423.014868,34.614,-1831.0888322521,-1841.671144028,-1852.340052046,-1705.139618335 -gdb_115663,CC#CC1OCC1CO,2.41824,0.97263,0.74688,2.6507,80.92,-0.2418,0.0277,0.2695,1548.9347,0.157097,-422.971366,-422.961073,-422.960129,-423.008775,34.997,-1827.3526436661,-1837.780588228,-1848.449496246,-1701.316205998 -gdb_115664,CCC1CCC1C#CC,2.34196,0.94216,0.72569,0.1779,95.59,-0.2362,0.0558,0.292,1673.7756,0.204385,-351.131928,-351.121212,-351.120268,-351.170628,38.037,-2200.7732094221,-2214.4911836711,-2227.532075709,-2049.3170096731 -gdb_115665,CCC1COC1C#CC,2.29744,0.98224,0.74453,1.975,88.08,-0.2405,0.0298,0.2703,1609.5876,0.180442,-387.051118,-387.040552,-387.039608,-387.089216,36.288,-2013.730974283,-2025.765341885,-2037.620241913,-1875.0119522161 -gdb_115666,CCC1OCC1C#CC,2.45853,0.94944,0.74233,1.882,87.94,-0.2436,0.0461,0.2896,1611.3425,0.18049,-387.055668,-387.045103,-387.044159,-387.093983,36.34,-2016.5861402331,-2028.621135344,-2040.476035372,-1878.003287619 -gdb_115667,COC1CCC1C#CC,2.24591,1.04736,0.79778,0.991,88.66,-0.2319,0.0575,0.2894,1541.3393,0.180425,-387.046227,-387.035747,-387.034803,-387.083709,36.36,-2010.661827764,-2022.7501611401,-2034.605061168,-1871.5562601531 -gdb_115668,COC1COC1C#CC,2.32331,1.04847,0.78817,2.001,81.61,-0.2405,0.0297,0.2702,1512.2162,0.156436,-422.963331,-422.953021,-422.952076,-423.001033,34.65,-1822.310608851,-1832.72788576,-1843.396166269,-1696.4580313201 -gdb_115669,CC(=O)C1CCC1CO,2.23327,1.19446,0.96256,2.5663,78.78,-0.2432,-0.0161,0.2271,1328.4161,0.180758,-424.23126,-424.221167,-424.220223,-424.267121,36.201,-1990.0958477981,-2002.4263996481,-2014.281299676,-1849.7170644261 -gdb_115670,CC(=O)C1COC1CO,2.4187,1.19851,0.9846,3.276,71.62,-0.2521,-0.0284,0.2237,1270.2108,0.157417,-460.154836,-460.14518,-460.144236,-460.19056,34.033,-1805.8058671331,-1816.632907419,-1827.301815437,-1678.4560531281 -gdb_115671,CC(=O)C1OCC1CO,2.34183,1.24417,0.94748,2.5915,71.36,-0.2396,-0.0214,0.2182,1279.8198,0.156567,-460.151231,-460.141284,-460.14034,-460.187505,34.584,-1803.5436971881,-1814.188132355,-1824.857040373,-1676.539013133 -gdb_115672,CC(=O)N1CCC1CO,2.05431,1.58742,0.94581,5.2694,77.25,-0.2412,0.0174,0.2585,1257.3039,0.170458,-440.309437,-440.299855,-440.298911,-440.344677,34.18,-1890.548447547,-1902.310476243,-1913.572380266,-1756.157355053 -gdb_115673,CCC1CCC1C(C)=O,2.18258,1.20019,0.96004,2.5549,86.1,-0.2376,-0.0104,0.2272,1384.1874,0.204024,-388.310529,-388.300152,-388.299208,-388.346697,37.508,-2176.171091568,-2190.1011638591,-2203.142055897,-2022.8700153591 -gdb_115674,CCC1CCC1C(N)=O,2.23512,1.20805,0.96985,3.3693,82.48,-0.2411,0.0291,0.2702,1347.2305,0.193689,-404.382652,-404.372283,-404.371339,-404.419002,37.213,-2072.8247518311,-2085.8706639411,-2098.318559974,-1926.0152562271 -gdb_115675,CCC1CCN1C(C)=O,2.08237,1.44585,0.92203,3.6374,84.26,-0.2336,0.0306,0.2642,1342.0925,0.192985,-404.380052,-404.36976,-404.368816,-404.416175,36.512,-2071.193228431,-2084.287458734,-2096.735354767,-1924.2412882841 -gdb_115676,CCC1CCN1C(N)=O,2.10025,1.47728,0.93487,3.9255,80.4,-0.2318,0.0561,0.2879,1300.4577,0.182572,-420.442473,-420.432502,-420.431558,-420.477793,36.208,-1961.7587963761,-1974.1652768151,-1986.020176843,-1820.6803404691 -gdb_115677,CCC1C[NH2+]C1C([O-])=O,2.27149,1.27208,0.99021,4.9871,74.62,-0.2462,0.0163,0.2624,1278.6718,0.171668,-440.307795,-440.298646,-440.297701,-440.342418,33.438,-1889.5180777691,-1901.5518178621,-1912.813094376,-1754.739812222 -gdb_115678,CCC1COC1C(C)=O,2.20702,1.25379,0.97816,3.6024,78.65,-0.2341,-0.0189,0.2152,1327.4937,0.180205,-424.227706,-424.217565,-424.216621,-424.263774,35.749,-1987.8656808121,-2000.16611223,-2012.021012258,-1847.616791803 -gdb_115679,CCC1COC1C(N)=O,2.27935,1.28485,0.97985,2.6476,74.69,-0.2347,0.028,0.2628,1284.0592,0.170526,-440.30781,-440.298133,-440.297189,-440.343113,35.008,-1889.5274904041,-1901.229905745,-1912.4918097681,-1755.1759309771 -gdb_115680,CCC1[NH2+]CC1C([O-])=O,2.45628,1.23066,1.02456,5.4199,75.32,-0.2551,0.0178,0.2728,1260.2185,0.172085,-440.305164,-440.296266,-440.295322,-440.33908,33.217,-1887.8671015901,-1900.0583464421,-1911.320250465,-1752.6451871801 -gdb_115681,CCC1OCC1C(C)=O,2.31595,1.21153,0.97564,3.1254,79.1,-0.2468,-0.022,0.2248,1331.0188,0.180341,-424.233514,-424.223402,-424.222458,-424.269738,35.708,-1991.5102530841,-2003.8288822631,-2015.683782291,-1851.359255479 -gdb_115682,CCC1OCC1C(N)=O,2.388,1.21236,0.98881,4.3162,75.55,-0.2436,0.0175,0.2612,1293.5952,0.17007,-440.305952,-440.29591,-440.294966,-440.342071,35.393,-1888.3615786821,-1899.834953238,-1911.096857261,-1754.522066599 -gdb_115683,CC[NH+]1CCC1C([O-])=O,2.05151,1.47731,1.03093,5.0007,75.75,-0.2433,0.0146,0.2578,1229.2373,0.171,-440.305984,-440.296819,-440.295875,-440.34046,33.457,-1888.3816589701,-1900.4053589191,-1911.6672629421,-1753.5111496001 -gdb_115684,C[NH2+]C1CCC1C([O-])=O,2.36518,1.32624,0.93336,5.627,75.84,-0.2487,0.0234,0.2721,1286.3141,0.171665,-440.304075,-440.29495,-440.294006,-440.339327,33.411,-1887.1837442891,-1899.2325445981,-1910.4944486211,-1752.8001819031 -gdb_115685,CNC1C[NH2+]C1C([O-])=O,2.27944,1.3235,1.03126,5.5087,72.06,-0.2289,0.0131,0.2419,1230.2673,0.160382,-456.34284,-456.333851,-456.332907,-456.377086,32.821,-1762.9049593301,-1774.1499206101,-1784.818828628,-1634.267496857 -gdb_115686,C[NH2+]C1COC1C([O-])=O,2.39877,1.35057,0.93744,6.5283,68.85,-0.2475,0.014,0.2615,1245.6532,0.147531,-476.217246,-476.208277,-476.207332,-476.252057,31.934,-1696.3645324791,-1706.7334911951,-1716.8087756991,-1574.819176724 -gdb_115687,COC1CCC1C(C)=O,2.13272,1.42276,1.0315,3.0261,79.64,-0.2374,-0.0055,0.2319,1260.9672,0.180334,-424.229271,-424.219292,-424.218347,-424.26471,35.738,-1988.8477323971,-2001.2498202731,-2013.104092792,-1848.204140227 -gdb_115688,COC1CCC1C(N)=O,2.16339,1.43943,1.04916,3.5011,75.69,-0.2339,0.0361,0.27,1213.9434,0.170985,-440.299816,-440.290401,-440.289456,-440.334859,34.636,-1884.5111834581,-1896.3780061571,-1907.639282671,-1749.996471691 -gdb_115689,COC1CNC1C(C)=O,2.21044,1.32253,1.05395,3.6632,76.2,-0.2226,-0.007,0.2155,1249.9032,0.168847,-440.264732,-440.254797,-440.253853,-440.300265,35.105,-1862.495657702,-1874.036175721,-1885.298079744,-1728.288425345 -gdb_115690,COC1CNC1C(N)=O,1.92716,1.72128,1.08517,2.8718,72.24,-0.2262,0.032,0.2582,1161.3167,0.159462,-456.342564,-456.333178,-456.332234,-456.377302,34.148,-1762.731766846,-1773.727607053,-1784.396515071,-1634.4030388011 -gdb_115691,COC1C[NH2+]C1C([O-])=O,1.95011,1.74702,1.09483,4.921,68.15,-0.2472,0.0139,0.2611,1134.3174,0.147715,-476.223103,-476.214262,-476.213318,-476.257478,31.84,-1700.0398526921,-1710.4891325601,-1720.565044573,-1578.220903013 -gdb_115692,COC1COC1C(C)=O,2.16926,1.43303,1.0407,4.2854,72.43,-0.2337,-0.0114,0.2223,1222.4259,0.156098,-460.143642,-460.13375,-460.132806,-460.179417,34.17,-1798.7815313871,-1809.460479549,-1820.129387567,-1671.463720341 -gdb_115693,COC1COC1C(N)=O,2.41172,1.37719,0.97461,5.622,69.07,-0.2355,0.0263,0.2618,1221.5401,0.146578,-476.213709,-476.204372,-476.203428,-476.248993,33.117,-1694.1450331461,-1704.28306855,-1714.358980563,-1572.896489148 -gdb_115694,NC(=O)C1CCC1CO,2.28987,1.20207,0.97216,3.1659,75.16,-0.2457,0.0238,0.2695,1291.0618,0.170516,-440.303524,-440.293506,-440.292562,-440.339432,35.878,-1886.83798683,-1898.326421602,-1909.588325625,-1752.866070348 -gdb_115695,NC(=O)C1COC1CO,2.50328,1.19705,0.99719,4.4495,68.06,-0.2474,0.0114,0.2588,1233.3734,0.14719,-476.227407,-476.217851,-476.216907,-476.263031,33.721,-1702.7406514281,-1712.741262361,-1722.817174374,-1581.70546049 -gdb_115696,NC(=O)C1OCC1CO,2.30519,1.29121,0.97901,3.5833,67.51,-0.2403,0.0234,0.2637,1227.8,0.14709,-476.227192,-476.21772,-476.216776,-476.262391,33.787,-1702.6057369931,-1712.659058682,-1722.734970695,-1581.30385473 -gdb_115697,NC(=O)N1CCC1CO,2.05437,1.64822,0.96516,5.5089,73.38,-0.2353,0.0444,0.2797,1211.1996,0.160383,-456.371747,-456.362652,-456.361708,-456.405971,33.531,-1781.044361993,-1792.2228073191,-1802.891715337,-1652.393094322 -gdb_115698,[NH3+]CC1CCC1C([O-])=O,2.44392,1.30546,0.95911,15.5117,80.26,-0.1573,-0.0347,0.1225,1255.1232,0.171539,-440.227148,-440.217821,-440.216877,-440.262104,34.245,-1838.9113594461,-1850.8334029371,-1862.0953069601,-1704.3420543961 -gdb_115699,[NH3+]CC1COC1C([O-])=O,2.56059,1.29861,0.94358,16.6056,74.29,-0.1594,-0.0414,0.1181,1229.3656,0.147325,-476.140628,-476.131441,-476.130497,-476.175809,32.777,-1648.2860479171,-1658.5182096711,-1668.5941216841,-1526.9728704921 -gdb_115700,NCC1[NH2+]CC1C([O-])=O,2.49761,1.22761,1.02478,5.2243,71.84,-0.2482,0.019,0.2673,1230.7839,0.161442,-456.346291,-456.337519,-456.336574,-456.38006,32.612,-1765.0704928891,-1776.4516236221,-1787.119904131,-1636.1337086231 -gdb_115701,[NH3+]CC1OCC1C([O-])=O,2.40497,1.43515,1.1168,5.2069,67.69,-0.245,0.0189,0.264,1123.0001,0.149188,-476.233922,-476.225561,-476.224617,-476.26734,30.979,-1706.8288725631,-1717.5793567511,-1727.655268764,-1584.4093967711 -gdb_115702,OCC1C[NH2+]C1C([O-])=O,2.33947,1.2783,1.00038,3.832,67.51,-0.2486,0.0144,0.263,1214.614,0.148268,-476.228234,-476.21931,-476.218365,-476.262678,32.137,-1703.2596013711,-1713.6567979921,-1723.732082496,-1581.483949813 -gdb_115703,OCC1[NH2+]CC1C([O-])=O,2.51101,1.229,1.02458,4.324,68.18,-0.2576,0.0156,0.2732,1205.2316,0.148627,-476.224939,-476.216241,-476.215296,-476.25873,31.918,-1701.1919592161,-1711.7309728711,-1721.8062573751,-1579.0065442811 -gdb_115704,CC(C)C1CCC1CO,2.51005,1.00828,0.88458,1.3734,88.66,-0.2598,0.0759,0.3357,1483.9204,0.228143,-389.476994,-389.46637,-389.465426,-389.512553,39.754,-2280.2867573391,-2295.8389403951,-2310.065824443,-2113.2325663771 -gdb_115705,CC(C)C1COC1CO,2.65927,1.00456,0.89044,2.7505,81.31,-0.2442,0.0625,0.3067,1444.2332,0.204909,-425.402478,-425.392165,-425.39122,-425.439451,37.559,-2097.194063846,-2111.163669204,-2124.203933733,-1944.1421087101 -gdb_115706,CC(C)C1OCC1CO,2.67643,1.01301,0.88391,2.3278,81.73,-0.2402,0.0668,0.307,1443.6289,0.204264,-425.402746,-425.392157,-425.391212,-425.439163,38.053,-2097.3622362581,-2111.158649132,-2124.198913661,-1943.961386118 -gdb_115707,CC(O)C1CCC1CO,2.41696,1.09837,0.83647,1.1123,81.78,-0.2519,0.0678,0.3197,1449.2764,0.204406,-425.409362,-425.398906,-425.397962,-425.444781,38.7,-2101.5138358021,-2115.393707373,-2128.434599411,-1947.48673168 -gdb_115708,CC(O)C1COC1CO,2.5803,1.11341,0.84792,3.6539,74.46,-0.2449,0.0561,0.3011,1392.5689,0.181149,-461.334561,-461.324499,-461.323555,-461.370085,36.524,-1918.2423022441,-1930.5916793641,-1942.4465793921,-1777.3960246671 -gdb_115709,CC(O)C1OCC1CO,2.48234,1.13371,0.84652,1.2691,74.77,-0.2404,0.0653,0.3056,1395.0517,0.180665,-461.333066,-461.322763,-461.321819,-461.368973,36.93,-1917.3041762891,-1929.50232374,-1941.357223768,-1776.698234659 -gdb_115710,CCC1CCC1C(C)C,2.333,1.05875,0.82572,0.0565,96.15,-0.2767,0.0794,0.356,1574.4057,0.251486,-353.561726,-353.55092,-353.549976,-353.597196,41.063,-2469.7900827761,-2487.0057921911,-2502.418668249,-2289.5651054131 -gdb_115711,CCC1CCC1C(C)O,2.5571,1.06188,0.91226,1.3806,88.79,-0.257,0.0656,0.3226,1462.7253,0.227929,-389.488233,-389.477654,-389.47671,-389.523529,39.869,-2287.33933099,-2302.9197519511,-2317.146635999,-2120.1201051611 -gdb_115712,CCC1COC1C(C)C,2.42348,1.0832,0.83813,1.6928,89.23,-0.239,0.0791,0.3181,1520.4538,0.227558,-389.486622,-389.475898,-389.474954,-389.522489,39.422,-2286.3284139911,-2301.817846147,-2316.044730195,-2119.4674958011 -gdb_115713,CCC1COC1C(C)O,2.73118,1.07024,0.92499,1.6255,81.58,-0.2495,0.07,0.3195,1412.6009,0.20465,-425.415978,-425.405794,-425.40485,-425.451319,37.617,-2105.6654353461,-2119.7159893651,-2132.7568814031,-1951.589385522 -gdb_115714,CCC1OCC1C(C)C,2.48927,1.06122,0.82907,1.7701,88.94,-0.2394,0.0743,0.3137,1527.5132,0.227592,-389.486188,-389.475495,-389.474551,-389.521981,39.424,-2286.0560750851,-2301.5649600201,-2315.791844068,-2119.148721229 -gdb_115715,CCC1OCC1C(C)O,2.71604,1.06828,0.90613,2.2494,82.05,-0.24,0.0611,0.3011,1424.6741,0.203995,-425.4117,-425.401211,-425.400266,-425.447598,38.173,-2102.9809518441,-2116.840115618,-2129.880380147,-1949.2544245331 -gdb_115716,CN(C)C1COC1CO,2.68607,1.03523,0.91192,3.1056,78.83,-0.2135,0.064,0.2775,1401.4269,0.193137,-441.433355,-441.423129,-441.422185,-441.469551,36.731,-1967.9654878951,-1981.1005062831,-1993.548402316,-1820.803332233 -gdb_115717,COC1CCC1C(C)C,2.31906,1.18098,0.88398,1.0482,89.8,-0.244,0.078,0.3221,1458.8034,0.227346,-389.48023,-389.46956,-389.468615,-389.515893,39.493,-2282.3173764631,-2297.8406941051,-2312.066950644,-2115.3284464371 -gdb_115718,COC1CCC1C(C)O,2.57085,1.20169,0.98313,2.3791,82.33,-0.2485,0.0717,0.3202,1337.271,0.204953,-425.410452,-425.400446,-425.399501,-425.445219,37.428,-2102.1978206121,-2116.3600712331,-2129.400335762,-1947.761580622 -gdb_115719,COC1COC1C(C)C,2.36751,1.22578,0.89338,2.2082,82.79,-0.2444,0.0714,0.3158,1404.3637,0.203682,-425.403494,-425.393034,-425.39209,-425.43923,37.73,-2097.8316129901,-2111.708974525,-2124.749866563,-1944.003429221 -gdb_115720,COC1COC1C(C)O,2.6754,1.15112,0.98916,2.4203,75.24,-0.2473,0.0615,0.3088,1319.987,0.180604,-461.328194,-461.318238,-461.317294,-461.363428,36.012,-1914.2469524411,-1926.662845515,-1938.517745543,-1773.218697254 -gdb_115721,CCC1CCC1C1CC1,2.5887,1.0368,0.81577,0.0813,93.35,-0.2598,0.0848,0.3447,1537.3843,0.229376,-352.338436,-352.328651,-352.327706,-352.373434,37.329,-2330.01621808,-2346.0955086961,-2360.321765235,-2162.866018241 -gdb_115722,CCC1CCC1C1CO1,2.64557,1.14996,0.92217,1.6264,85.49,-0.2627,0.0825,0.3453,1379.493,0.205701,-388.261582,-388.252143,-388.251199,-388.296154,35.416,-2145.456408545,-2159.9750842781,-2173.015976316,-1991.1538279721 -gdb_115723,CCC1CCC1N1CC1,2.65691,1.09578,0.85795,1.0172,90.43,-0.2288,0.0796,0.3085,1463.0305,0.217536,-368.374537,-368.364942,-368.363998,-368.409304,36.311,-2204.065749145,-2219.3750862181,-2233.008974261,-2043.1479686941 -gdb_115724,CCC1COC1C1CC1,2.67595,1.06293,0.82729,1.7582,86.34,-0.2384,0.0809,0.3193,1483.9202,0.205619,-388.262729,-388.253101,-388.252157,-388.298112,35.558,-2146.176161368,-2160.5762379001,-2173.617129938,-1992.382490594 -gdb_115725,CCC1COC1C1CN1,2.83871,1.13646,0.94719,2.0299,81.62,-0.2402,0.0718,0.312,1345.6937,0.194928,-404.304439,-404.295108,-404.294164,-404.339205,34.312,-2023.7453904141,-2037.4426568661,-2049.890552899,-1875.941920554 -gdb_115726,CCC1COC1C1CO1,2.76857,1.19653,0.98692,1.6616,78.25,-0.2453,0.0709,0.3162,1293.9431,0.182088,-424.185058,-424.175913,-424.174969,-424.21942,33.562,-1961.1036769801,-1974.029107362,-1985.88400739,-1819.784257617 -gdb_115727,CCC1OCC1C1CC1,2.73828,1.05095,0.82348,1.7909,86.06,-0.2391,0.0869,0.326,1484.0823,0.205588,-388.263069,-388.253402,-388.252458,-388.298686,35.599,-2146.389514428,-2160.765118109,-2173.806010147,-1992.74268076 -gdb_115728,CCC1OCC1C1CO1,2.83308,1.15159,0.95116,2.7536,78.46,-0.2426,0.0781,0.3207,1322.5166,0.181819,-424.185202,-424.175919,-424.174974,-424.220029,33.717,-1961.1940382761,-1974.0328724161,-1985.887144935,-1820.166410598 -gdb_115729,CCC1OCC1N1CC1,2.79834,1.1224,0.87215,2.5029,83.33,-0.2382,0.0787,0.3169,1403.5731,0.193582,-404.298187,-404.288676,-404.287732,-404.333727,34.61,-2019.8222041461,-2033.406518978,-2045.854415011,-1872.504426252 -gdb_115730,COC1CCC1C1CC1,2.47537,1.19705,0.88112,1.0393,86.76,-0.2422,0.0805,0.3226,1408.4368,0.205309,-388.255182,-388.245546,-388.244602,-388.290385,35.723,-2141.440350945,-2155.8354074051,-2168.876299443,-1987.5337285511 -gdb_115731,COC1CCC1C1CO1,2.81196,1.19124,0.99537,1.7352,79.02,-0.2471,0.0774,0.3245,1287.0969,0.18175,-424.178597,-424.169403,-424.168459,-424.213088,33.751,-1957.0493413311,-1969.9440237721,-1981.7989238,-1815.8108706291 -gdb_115732,COC1CCC1N1CC1,2.70804,1.17683,0.90702,1.5844,84.28,-0.2253,0.0743,0.2996,1370.37,0.193324,-404.286944,-404.277521,-404.276576,-404.32187,34.706,-2012.7671204591,-2026.4066560831,-2038.853924607,-1865.0640520391 -gdb_115733,COC1COC1C1CC1,2.67662,1.15817,0.88013,2.0874,80.14,-0.2441,0.0737,0.3178,1381.6742,0.18154,-424.177738,-424.168326,-424.167382,-424.213023,33.949,-1956.5103111,-1969.268196579,-1981.123096607,-1815.7700825441 -gdb_115734,COC1COC1C1CN1,2.8235,1.24627,1.00905,2.9557,75.57,-0.2355,0.0655,0.301,1249.6044,0.170591,-440.218072,-440.208904,-440.20796,-440.253074,32.753,-1833.2160877621,-1845.237905184,-1856.499809207,-1698.675648126 -gdb_115735,COC1COC1C1CO1,2.82697,1.28725,1.05239,1.9825,71.93,-0.2458,0.0648,0.3106,1202.8047,0.157826,-460.098613,-460.089647,-460.088702,-460.132981,32.002,-1770.5254286261,-1781.7854501221,-1792.4537306311,-1642.324712417 -gdb_115736,OCC1CCC1C1CC1,2.69341,1.0318,0.82047,1.3745,86.15,-0.2581,0.0777,0.3359,1473.4946,0.205978,-388.258935,-388.249368,-388.248424,-388.293774,36.053,-2143.7953922221,-2158.233746803,-2171.274638841,-1989.6603565521 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-gdb_115785,OCC1OCC1NC=O,3.07175,0.93737,0.79821,2.9215,69.97,-0.2567,0.015,0.2717,1419.7188,0.147452,-476.215842,-476.206644,-476.2057,-476.251268,32.437,-1695.4835098431,-1705.708768998,-1715.784681011,-1574.324072123 -gdb_115786,OCC1OCC1OC=N,2.8549,0.97941,0.78327,3.7205,71,-0.2552,0.0125,0.2677,1434.9202,0.146542,-476.184418,-476.175102,-476.174157,-476.22042,32.467,-1675.7646670271,-1685.91588012,-1695.991164624,-1554.966674491 -gdb_115787,OCC1OCC1OC=O,2.97206,0.94669,0.76817,3.2634,66.46,-0.2623,-0.0067,0.2556,1428.5801,0.13438,-496.087262,-496.078186,-496.077241,-496.122562,31.45,-1627.0693411181,-1636.4826036271,-1645.964892126,-1512.5684013971 -gdb_115788,CC12CC1C(CO)CC2,3.68781,1.01111,0.90322,1.1582,85.51,-0.2537,0.0804,0.3342,1387.0183,0.206518,-388.296207,-388.286932,-388.285988,-388.329867,36.127,-2167.18390767,-2181.8054948791,-2194.846386917,-2012.3090388891 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-gdb_115793,CC12CN1C(CO)CC2,3.17956,1.21594,1.0685,1.0195,81.45,-0.2297,0.0777,0.3073,1232.6385,0.195172,-404.337398,-404.328426,-404.327482,-404.370653,35.094,-2044.427459545,-2058.350001728,-2070.797897761,-1895.675823586 -gdb_115794,CC12COC(CO)C1N2,4.099,1.06251,0.948,2.0671,74.84,-0.2491,0.084,0.3331,1285.0089,0.171658,-440.266014,-440.257279,-440.256334,-440.299265,33.323,-1863.3001242401,-1875.593653059,-1886.854929573,-1727.660916345 -gdb_115795,CC12COC(CO)C1O2,4.16101,1.08358,0.95777,3.2412,71.45,-0.2495,0.0857,0.3353,1259.4516,0.158504,-460.14797,-460.139212,-460.138267,-460.181398,32.82,-1801.4973903391,-1812.887933707,-1823.556214216,-1672.70681567 -gdb_115796,CCC1CCC2(C)CC12,3.61455,1.00215,0.89654,0.1658,92.72,-0.2512,0.0864,0.3377,1455.5854,0.22994,-352.374951,-352.365468,-352.364524,-352.408754,37.395,-2352.9297092151,-2369.1985075491,-2383.425391597,-2185.029636121 -gdb_115797,CCC1CCC2(C)OC12,3.85603,1.02098,0.90474,1.7246,85.51,-0.2494,0.0895,0.3389,1408.0091,0.205662,-388.306673,-388.297314,-388.29637,-388.34055,35.991,-2173.7514168641,-2188.3202933171,-2201.361185355,-2019.0127175361 -gdb_115798,CCC1CCC2(O)CC12,3.67401,1.00862,0.90096,1.1887,85.19,-0.2491,0.0832,0.3323,1397.1254,0.206309,-388.297938,-388.288746,-388.287802,-388.331478,36.267,-2168.2701257491,-2182.9437962051,-2195.984688243,-2013.3199558881 -gdb_115799,CCC1COC2(C)CC12,3.80055,1.03209,0.92444,1.3638,85.39,-0.2233,0.0854,0.3087,1389.6845,0.205669,-388.29329,-388.283978,-388.283034,-388.327062,36.036,-2165.3534639171,-2179.951833293,-2192.992725331,-2010.5488761441 -gdb_115800,CCC1OCC2(C)CC12,3.87162,1.04615,0.93837,1.4643,86.14,-0.2459,0.0917,0.3376,1377.3776,0.205807,-388.29967,-388.290367,-388.289422,-388.333407,35.859,-2169.356971337,-2183.960988294,-2197.001252823,-2014.530420749 -gdb_115801,CCC1OCC2(C)NC12,3.98488,1.063,0.94404,2.8332,83.01,-0.233,0.0751,0.3081,1350.5569,0.194331,-404.340341,-404.331132,-404.330188,-404.374069,35.088,-2046.2742185321,-2060.0480410821,-2072.495937115,-1897.81939433 -gdb_115802,CCC1OCC2(C)OC12,4.09345,1.06961,0.94751,2.1928,79.1,-0.2502,0.0914,0.3416,1330.1876,0.181427,-424.226015,-424.21683,-424.215886,-424.25984,34.447,-1986.8045630931,-1999.7048931151,-2011.559793143,-1845.148171397 -gdb_115803,CCC1OCC2(O)CC12,3.93127,1.05251,0.94232,1.3027,78.66,-0.2497,0.073,0.3226,1320.5471,0.182181,-424.220855,-424.211859,-424.210915,-424.254274,34.733,-1983.566616653,-1996.585545876,-2008.440445904,-1841.655456303 -gdb_115804,COC1CCC2(C)CC12,3.7011,1.05659,0.93981,1.1294,86.25,-0.2415,0.0851,0.3266,1367.3021,0.206038,-388.290142,-388.280872,-388.279928,-388.323907,35.743,-2163.3780655851,-2178.002790339,-2191.043682377,-2008.569085249 -gdb_115805,COC1CCC2(C)NC12,3.8343,1.06136,0.94297,1.9324,82.92,-0.2267,0.0769,0.3036,1346.1702,0.194688,-404.332822,-404.323697,-404.322753,-404.366459,34.936,-2041.5559783611,-2055.382511667,-2067.8304077,-1893.04405084 -gdb_115806,COC1CCC2(C)OC12,3.94502,1.06655,0.94455,2.6469,78.98,-0.245,0.083,0.328,1327.5099,0.181715,-424.219024,-424.209916,-424.208972,-424.252744,34.334,-1982.4176476741,-1995.3662958891,-2007.221195917,-1840.6953675331 -gdb_115807,COC1CCC2(O)CC12,3.76346,1.06391,0.94476,1.5349,78.79,-0.2437,0.0818,0.3255,1309.7392,0.182378,-424.213091,-424.204105,-424.20316,-424.246591,34.629,-1978.6946367771,-1991.7198410901,-2003.5741136091,-1836.8343046561 -gdb_115808,COC1COC2(C)CC12,3.91488,1.08918,0.96896,1.0595,78.99,-0.2286,0.0823,0.3108,1302.3924,0.181608,-424.207049,-424.19792,-424.196976,-424.24083,34.44,-1974.903227399,-1987.838697925,-1999.693597953,-1833.219225307 -gdb_115809,COC1OCC2(C)CC12,3.98253,1.10594,0.98339,1.3403,79.51,-0.2546,0.0928,0.3473,1290.5019,0.182107,-424.219741,-424.210653,-424.209709,-424.253456,34.102,-1982.8675716271,-1995.828770022,-2007.68367005,-1841.1421539411 -gdb_115810,COC1OCC2(C)NC12,4.09013,1.11443,0.98511,2.7473,76.28,-0.2361,0.0746,0.3107,1271.1259,0.170531,-440.257465,-440.248468,-440.247524,-440.291193,33.351,-1857.9355497991,-1870.0646712601,-1881.326575283,-1722.5956636971 -gdb_115811,COC1OCC2(C)OC12,4.20764,1.12127,0.98829,2.6492,72.37,-0.2528,0.0788,0.3316,1251.6223,0.157662,-460.142532,-460.133564,-460.13262,-460.176358,32.693,-1798.0849963971,-1809.343762875,-1820.012670893,-1669.54417031 -gdb_115812,COC1OCC2(O)CC12,4.04289,1.11359,0.98792,0.9433,72.09,-0.2554,0.0722,0.3275,1234.3001,0.158418,-460.141027,-460.132221,-460.131277,-460.17449,33.005,-1797.1405953521,-1808.501018288,-1819.169926306,-1668.371983498 -gdb_115813,OCC1CCC2(O)CC12,3.74943,1.01809,0.90803,1.8034,78.03,-0.2502,0.0758,0.326,1328.4994,0.182895,-424.219121,-424.210143,-424.209199,-424.252498,34.992,-1982.478516047,-1995.5087404321,-2007.36364046,-1840.541000319 -gdb_115814,OCC1OCC2(O)CC12,4.02305,1.062,0.9469,1.9702,71.12,-0.2459,0.0647,0.3105,1252.3556,0.159247,-460.142926,-460.13439,-460.133446,-460.175901,33.046,-1798.3322349431,-1809.862085309,-1820.530993327,-1669.257398697 -gdb_115815,CCC1CC2(CC2)CO1,4.3726,0.91066,0.8331,1.2691,86.48,-0.2447,0.0884,0.3331,1494.8494,0.206151,-388.291646,-388.282347,-388.281403,-388.326652,35.278,-2164.3218391211,-2178.9283661141,-2191.969258152,-2010.2915974541 -gdb_115816,CCC1CC2(CN2)CO1,4.48126,0.91272,0.83339,2.3473,82.82,-0.2393,0.0767,0.316,1468.0718,0.194981,-404.33339,-404.324297,-404.323353,-404.367794,34.376,-2041.9124034731,-2055.7590170671,-2068.2069131,-1893.8817753551 -gdb_115817,CCC1CC2(CO2)CO1,3.24862,1.11181,1.04298,1.7545,78.32,-0.247,0.0782,0.3252,1272.8236,0.182136,-424.215945,-424.206951,-424.206007,-424.250206,33.685,-1980.485547463,-1993.5057317041,-2005.360631732,-1839.1027496911 -gdb_115818,CCC1CCC2(CC2)C1,4.0412,0.87905,0.79874,0.2264,93.15,-0.2581,0.0856,0.3436,1572.9184,0.230069,-352.368376,-352.358873,-352.357929,-352.403449,36.883,-2348.8038375401,-2365.0600856941,-2379.286969742,-2181.7007008761 -gdb_115819,CCC1CCC2(CC2)O1,2.97475,1.12236,0.92373,1.3925,86.51,-0.2195,0.0888,0.3084,1385.4853,0.205698,-388.295373,-388.286076,-388.285132,-388.330701,35.594,-2166.660565164,-2181.2683471751,-2194.309239213,-2012.832381395 -gdb_115820,CCC1CCC2(CO2)C1,4.20734,0.88578,0.80333,1.8603,85.79,-0.2534,0.0748,0.3282,1519.951,0.206018,-388.295331,-388.286105,-388.285161,-388.329943,35.312,-2166.634209786,-2181.2865449361,-2194.327436974,-2012.3567295731 -gdb_115821,CCC1COC2(CC2)C1,4.34283,0.90301,0.82808,1.535,86.26,-0.2245,0.0833,0.3077,1501.72,0.205997,-388.289646,-388.28037,-388.279426,-388.324739,35.429,-2163.0668211211,-2177.6877808211,-2190.728672859,-2009.0911727371 -gdb_115822,CCC1OCC2(CC2)O1,4.30175,0.98889,0.89754,0.9651,79.6,-0.2453,0.0897,0.335,1388.6,0.181871,-424.220486,-424.211396,-424.210452,-424.254973,33.893,-1983.3350658321,-1996.295009209,-2008.149909237,-1842.094085094 -gdb_115823,COC1CC2(CC2)CO1,4.26832,1.00213,0.93687,0.5788,79.28,-0.2573,0.0884,0.3457,1344.803,0.182739,-424.215455,-424.206539,-424.205594,-424.250048,33.388,-1980.1780680531,-1993.2471979961,-2005.101470515,-1839.0036032691 -gdb_115824,COC1CC2(CN2)CO1,3.28874,1.17847,1.09212,1.7311,75.3,-0.2456,0.0811,0.3266,1210.0618,0.171397,-440.257334,-440.248553,-440.247608,-440.291458,32.536,-1857.8533461201,-1870.1180095251,-1881.379286039,-1722.761953582 -gdb_115825,COC1CC2(CO2)CO1,3.52613,1.13078,1.06483,1.6653,71.66,-0.2615,0.0765,0.338,1214.4696,0.158553,-460.140236,-460.131557,-460.130613,-460.174386,31.848,-1796.6442357331,-1808.084352312,-1818.75326033,-1668.3067225621 -gdb_115826,COC1CCC2(CC2)C1,4.13469,0.92195,0.83457,1.0933,86.51,-0.2462,0.0818,0.328,1479.5074,0.206279,-388.283572,-388.274332,-388.273388,-388.318489,35.206,-2159.255331455,-2173.898881479,-2186.939773517,-2005.1692414871 -gdb_115827,COC1CCC2(CC2)O1,2.96602,1.25704,1.05146,0.5347,79.19,-0.2331,0.0905,0.3236,1236.586,0.182401,-424.219503,-424.210637,-424.209693,-424.25352,33.649,-1982.718224485,-1995.8187298781,-2007.673629906,-1841.1823145171 -gdb_115828,COC1CCC2(CO2)C1,4.30328,0.92831,0.83821,2.5561,79.2,-0.2515,0.0698,0.3213,1429.3391,0.182121,-424.210054,-424.201067,-424.200123,-424.244499,33.679,-1976.7888919441,-1989.8134687481,-2001.668368776,-1835.5215558281 -gdb_115829,COC1COC2(CC2)C1,3.40119,1.109,1.0212,1.5656,79.37,-0.2295,0.0854,0.3149,1280.3166,0.181955,-424.203897,-424.194853,-424.193909,-424.238919,33.757,-1972.925319031,-1985.914127822,-1997.76902785,-1832.0200556081 -gdb_115830,OCC1CC2(CC2)CO1,3.36007,1.0721,1.00874,2.8913,78.28,-0.2433,0.0843,0.3276,1279.2922,0.183468,-424.214084,-424.205341,-424.204397,-424.247986,33.47,-1979.3177532141,-1992.495442214,-2004.350342242,-1837.7096797111 -gdb_115831,OCC1CC2(CN2)CO1,3.3242,1.1049,1.03694,3.3777,74.63,-0.2442,0.0672,0.3114,1236.4909,0.172138,-440.255278,-440.246657,-440.245713,-440.289131,32.611,-1856.563187616,-1868.9282524611,-1880.190156484,-1721.3017401391 -gdb_115832,OCC1CC2(CO2)CO1,3.31533,1.12592,1.05737,3.4652,71.02,-0.2478,0.0711,0.3189,1205.4693,0.159205,-460.138995,-460.130446,-460.129502,-460.172842,31.981,-1795.8654970641,-1807.387189813,-1818.056097831,-1667.337848666 -gdb_115833,OCC1CCC2(CC2)C1,4.13374,0.88663,0.80592,1.2774,85.98,-0.2589,0.0779,0.3368,1498.119,0.206728,-388.289443,-388.280205,-388.279261,-388.324297,35.548,-2162.9394367941,-2177.5842418361,-2190.625133874,-2008.8138137591 -gdb_115834,OCC1CCC2(CC2)O1,3.02728,1.16966,0.96991,2.6595,78.81,-0.2332,0.0787,0.3119,1284.8386,0.18307,-424.217869,-424.20913,-424.208185,-424.251827,33.755,-1981.6928747791,-1994.8730738151,-2006.727346334,-1840.11994178 -gdb_115835,OCC1CCC2(CO2)C1,4.27875,0.89558,0.81236,1.6813,78.68,-0.2545,0.0732,0.3277,1444.1675,0.182617,-424.216509,-424.207522,-424.206578,-424.251022,34.004,-1980.839462539,-1993.8640393431,-2005.718939371,-1839.614797035 -gdb_115836,OCC1COC2(CC2)C1,4.20755,0.96402,0.90637,1.6664,78.83,-0.2306,0.0764,0.307,1359.9539,0.182893,-424.211441,-424.20255,-424.201605,-424.245547,33.943,-1977.659246927,-1990.744064595,-2002.598337114,-1836.17918526 -gdb_115837,OCC1OCC2(CC2)O1,3.35293,1.1989,1.11594,2.0936,71.81,-0.245,0.0787,0.3236,1170.6361,0.158999,-460.141157,-460.132644,-460.1317,-460.174946,32.109,-1797.2221715221,-1808.766454595,-1819.435362613,-1668.658127602 -gdb_115838,CC1C2C(CO)CCN12,2.65921,1.22233,1.08429,2.3019,81.25,-0.2162,0.0746,0.2908,1237.517,0.19546,-404.323778,-404.314668,-404.313724,-404.357473,34.769,-2035.8807869651,-2049.7167329061,-2062.164628939,-1887.4052549661 -gdb_115839,CC1C2CCC(CO)C12,2.5321,1.22275,1.06455,1.2104,84.85,-0.257,0.0767,0.3337,1271.1213,0.207143,-388.287074,-388.277776,-388.276832,-388.320984,35.651,-2161.4528679731,-2176.0600224751,-2189.100914513,-2006.7348764421 -gdb_115840,CC1C2CCC(CO)N12,2.2793,1.55513,1.26123,1.0935,81.25,-0.2216,0.0663,0.2879,1126.2568,0.195476,-404.325078,-404.316045,-404.315101,-404.358654,34.77,-2036.6965486651,-2050.5808127991,-2063.028708832,-1888.1463430951 -gdb_115841,CC1C2COC(CO)C12,2.67731,1.28794,1.14295,2.6554,77.89,-0.2451,0.0746,0.3198,1184.049,0.183738,-424.215685,-424.206978,-424.206034,-424.24886,33.628,-1980.3223951231,-1993.522674447,-2005.377574475,-1838.258122577 -gdb_115842,CC1C2OCC(CO)C12,2.63342,1.25524,1.09902,2.4339,77.61,-0.2248,0.0717,0.2965,1209.0506,0.183021,-424.203865,-424.194764,-424.19382,-424.237734,34.109,-1972.9052387431,-1985.8582795211,-1997.713179549,-1831.276457443 -gdb_115843,CCC1CCC2C(C)C12,2.49944,1.20733,1.05308,0.1174,91.96,-0.2547,0.0778,0.3325,1335.8549,0.230529,-352.365698,-352.356158,-352.355214,-352.39982,36.945,-2347.1233684381,-2363.3563987591,-2377.583282807,-2179.423470715 -gdb_115844,CCC1CCC2C(O)C12,2.64428,1.22626,1.08822,1.2815,84.79,-0.2413,0.0652,0.3066,1268.6192,0.207202,-388.292569,-388.28349,-388.282546,-388.326101,35.483,-2164.9010299281,-2179.6456089011,-2192.686500939,-2009.9458399951 -gdb_115845,CCC1COC2C(C)C12,2.60081,1.23323,1.08177,1.5061,84.65,-0.2242,0.0778,0.302,1276.7057,0.20637,-388.282386,-388.27303,-388.272085,-388.31648,35.432,-2158.511105781,-2173.0818647611,-2186.12212929,-2003.9085759061 -gdb_115846,CCC1COC2C(O)C12,2.76433,1.26252,1.13344,1.0496,77.09,-0.2346,0.0753,0.3099,1201.2296,0.182997,-424.208459,-424.199521,-424.198577,-424.242141,33.941,-1975.7880150891,-1988.843339834,-2000.6982398621,-1834.041889606 -gdb_115847,CCC1OCC2C(C)C12,2.65,1.27062,1.12694,1.3634,85.44,-0.2424,0.0804,0.3228,1249.3954,0.206644,-388.293348,-388.284216,-388.283272,-388.326944,35.248,-2165.389859439,-2180.101180435,-2193.142072473,-2010.474830082 -gdb_115848,CCC1OCC2C(O)C12,2.77849,1.30443,1.17256,2.0646,77.74,-0.2361,0.0713,0.3074,1178.1111,0.183633,-424.219478,-424.210954,-424.210009,-424.252467,33.372,-1982.7025367601,-1996.0176502311,-2007.87192275,-1840.5215475401 -gdb_115849,CCC1OCC2C1N2C,3.27483,1.13315,1.09025,0.7499,82.04,-0.2201,0.0856,0.3057,1264.479,0.194514,-404.326808,-404.317705,-404.316761,-404.360555,34.441,-2037.7821392351,-2051.622477739,-2064.070373772,-1889.339237704 -gdb_115850,CN1C2CCC(CO)C12,2.66409,1.2395,1.08123,1.0691,81.73,-0.2155,0.0755,0.291,1232.6723,0.194991,-404.320443,-404.311223,-404.310279,-404.354337,34.851,-2033.7880444501,-2047.554964401,-2060.002860434,-1885.437386742 -gdb_115851,CN1C2COC(CO)C12,2.8117,1.30297,1.15781,1.7851,74.77,-0.2258,0.0785,0.3043,1149.2543,0.171802,-440.246984,-440.23843,-440.237486,-440.280009,32.733,-1851.35862797,-1863.765735918,-1875.027639941,-1715.577603041 -gdb_115852,COC1CCC2C(C)C12,2.516,1.32672,1.13139,1.0402,85.44,-0.2418,0.0772,0.319,1235.2706,0.206519,-388.281919,-388.272537,-388.271593,-388.316219,35.299,-2158.2180590781,-2172.772502824,-2185.813394862,-2003.744796057 -gdb_115853,COC1CCC2C(O)C12,2.67555,1.40191,1.20621,2.2139,77.89,-0.2444,0.0745,0.3189,1142.0752,0.183791,-424.211457,-424.202834,-424.20189,-424.244545,33.386,-1977.6692870711,-1990.922277151,-2002.777177179,-1835.5504212421 -gdb_115854,COC1CCC2C1N2C,3.08211,1.14424,1.06905,1.9099,82.58,-0.2188,0.0793,0.298,1271.2032,0.194445,-404.315211,-404.305972,-404.305028,-404.349399,34.44,-2030.504917362,-2044.2599146421,-2056.707810675,-1882.3387473 -gdb_115855,COC1CCN2C(C)C12,2.62887,1.34053,1.16001,1.8304,81.75,-0.2189,0.0764,0.2953,1196.2956,0.194634,-404.317906,-404.308639,-404.307695,-404.352106,34.507,-2032.196054117,-2045.933481145,-2058.381377178,-1884.037414163 -gdb_115856,COC1COC2C(C)C12,2.53807,1.43582,1.18484,1.79,78.67,-0.2333,0.0768,0.3101,1157.8752,0.182235,-424.198268,-424.189198,-424.188254,-424.232201,33.7,-1969.39307087,-1982.365564427,-1994.220464455,-1827.804450146 -gdb_115857,COC1COC2C(O)C12,2.7497,1.43794,1.23122,3.0277,70.82,-0.2236,0.0668,0.2904,1090.2308,0.159343,-460.123187,-460.114733,-460.113789,-460.156203,32.012,-1785.9458347921,-1797.527140896,-1808.1960489141,-1656.896726415 -gdb_115858,COC1OCC2C(C)C12,2.65487,1.40601,1.21094,1.1514,78.76,-0.2514,0.0828,0.3342,1151.0156,0.182847,-424.214739,-424.205784,-424.20484,-424.248358,33.517,-1979.7287716091,-1992.773428701,-2004.628328729,-1837.943113059 -gdb_115859,COC1OCC2C(O)C12,2.71207,1.51157,1.27257,1.9561,71.05,-0.2467,0.0736,0.3202,1068.4285,0.159718,-460.141549,-460.133079,-460.132135,-460.174973,31.736,-1797.4681550501,-1809.03942101,-1819.708329028,-1668.6750703451 -gdb_115860,COC1OCC2C1N2C,3.39446,1.19357,1.14395,0.753,75.44,-0.2271,0.0921,0.3192,1184.6875,0.170988,-440.250043,-440.241252,-440.240308,-440.28351,32.618,-1853.2781780011,-1865.536566316,-1876.7984703391,-1717.77451205 -gdb_115861,OCC1CCC2C(O)C12,2.662,1.25997,1.10676,1.5213,77.65,-0.247,0.0684,0.3154,1198.9396,0.183732,-424.214352,-424.205433,-424.204489,-424.247782,34.281,-1979.4859256261,-1992.5531730421,-2004.40807307,-1837.581667875 -gdb_115862,OCC1COC2C(O)C12,2.79446,1.29322,1.15718,1.1811,69.93,-0.2376,0.0724,0.31,1130.6343,0.159544,-460.130511,-460.121761,-460.120817,-460.164231,32.643,-1790.5417107081,-1801.937274148,-1812.606182166,-1661.934368667 -gdb_115863,OCC1OCC2C(O)C12,2.81359,1.31366,1.17994,2.5957,70.28,-0.2434,0.0632,0.3066,1119.2301,0.160553,-460.141101,-460.132936,-460.131992,-460.173756,31.901,-1797.1870310181,-1808.949687223,-1819.6185952411,-1667.9113918921 -gdb_115864,CC12CC1CCC2CO,2.36618,1.36047,1.02831,1.193,85,-0.2539,0.0794,0.3333,1264.8474,0.206551,-388.295611,-388.28634,-388.285396,-388.32925,36.117,-2166.8099123061,-2181.4340095511,-2194.474901589,-2011.9218658361 -gdb_115865,CC12CC1COC2CO,2.47522,1.40877,1.07299,2.6931,77.96,-0.2466,0.0838,0.3305,1198.306,0.183075,-424.221611,-424.212772,-424.211828,-424.254852,34.165,-1984.0410134571,-1997.158461593,-2009.0133616211,-1842.0181565051 -gdb_115866,CC12CC1OCC2CO,2.41041,1.36746,1.03815,1.0317,77.12,-0.229,0.0636,0.2926,1221.2491,0.182501,-424.209788,-424.200707,-424.199763,-424.243413,34.676,-1976.6219745501,-1989.5875655081,-2001.4424655361,-1834.840081054 -gdb_115867,CC12CN1CCC2CO,2.46809,1.35453,1.04124,2.1165,81.46,-0.2252,0.0755,0.3007,1236.2416,0.194784,-404.333981,-404.324822,-404.323878,-404.367583,35.279,-2042.283261292,-2056.088459292,-2068.536355325,-1893.7493709561 -gdb_115868,CC12NC1CCC2CO,2.39916,1.38685,1.03487,1.7618,81.71,-0.2283,0.0757,0.304,1238.7071,0.195177,-404.340375,-404.331215,-404.33027,-404.373987,35.35,-2046.295553838,-2060.100124329,-2072.547392853,-1897.767938592 -gdb_115869,CC12NC1COC2CO,2.49678,1.43489,1.08419,3.8511,74.81,-0.2338,0.0681,0.3019,1172.7592,0.17149,-440.262584,-440.253806,-440.252862,-440.29591,33.443,-1861.14776837,-1873.414314302,-1884.676218325,-1725.55562365 -gdb_115870,CC12OC1CCC2CO,2.42755,1.40497,1.03652,1.1586,77.82,-0.2523,0.0779,0.3303,1218.0703,0.18226,-424.226975,-424.217828,-424.216884,-424.260704,34.721,-1987.4069717331,-2000.3311470971,-2012.186047125,-1845.690339173 -gdb_115871,CC12OC1COC2CO,2.51877,1.45771,1.08738,3.0273,70.96,-0.2498,0.0834,0.3332,1151.5658,0.15858,-460.147732,-460.138999,-460.138055,-460.181105,32.79,-1801.3480431971,-1812.75427429,-1823.423182308,-1672.5229555331 -gdb_115872,CCC1CCC2CC12C,2.3381,1.34323,1.01782,0.1754,92.1,-0.2514,0.0837,0.3351,1327.5178,0.229996,-352.374531,-352.365051,-352.364107,-352.40833,37.376,-2352.666155435,-2368.9368362961,-2383.163720344,-2184.763572305 -gdb_115873,CCC1CCC2CC12O,2.40246,1.34646,1.02364,1.2149,84.8,-0.2498,0.0754,0.3252,1281.7241,0.2063,-388.298259,-388.289026,-388.288081,-388.331843,36.296,-2168.471556138,-2183.1194987251,-2196.159763254,-2013.5489966731 -gdb_115874,CCC1CCC2OC12C,2.39993,1.38638,1.02572,1.7432,84.9,-0.2498,0.0856,0.3354,1280.2964,0.20575,-388.30609,-388.296754,-388.29581,-388.33991,35.965,-2173.385579117,-2187.9688882771,-2201.009780315,-2018.611111776 -gdb_115875,CCC1COC2CC12C,2.38893,1.3628,1.03624,1.5666,84.57,-0.2232,0.0798,0.303,1277.5883,0.205857,-388.289457,-388.280163,-388.279219,-388.323189,35.933,-2162.9482219201,-2177.5578864581,-2190.598778496,-2008.1185337871 -gdb_115876,CCC1COC2CC12O,2.45348,1.36403,1.04099,2.3964,77.38,-0.2252,0.0676,0.2928,1232.9781,0.182028,-424.211711,-424.202656,-424.201711,-424.245273,34.885,-1977.8286743571,-1990.810580549,-2002.664853068,-1836.007247794 -gdb_115877,CCC1OCC2CC12C,2.44207,1.39342,1.06304,1.4494,85.57,-0.2459,0.0868,0.3327,1260.3053,0.205863,-388.299472,-388.290175,-388.28923,-388.333204,35.84,-2169.232724555,-2183.840506566,-2196.880771095,-2014.403036422 -gdb_115878,CCC1OCC2CC12O,2.50809,1.39331,1.06832,1.2492,78.3,-0.25,0.0701,0.3201,1215.585,0.182163,-424.221204,-424.21217,-424.211226,-424.25469,34.755,-1983.7856172941,-1996.7807011751,-2008.635601203,-1841.916500047 -gdb_115879,CCC1OCC2NC12C,2.46347,1.41804,1.07229,2.8125,82.45,-0.2333,0.0724,0.3056,1235.3661,0.194438,-404.340219,-404.331032,-404.330088,-404.373931,35.036,-2046.1976624341,-2059.985290182,-2072.433186215,-1897.7327980881 -gdb_115880,CCC1OCC2OC12C,2.48579,1.43914,1.07509,2.1876,78.55,-0.2503,0.087,0.3372,1214.2111,0.181492,-424.225845,-424.216683,-424.215739,-424.259632,34.416,-1986.6978865631,-1999.612649292,-2011.46754932,-1845.017649525 -gdb_115881,COC1CCC2CC12C,2.36645,1.44941,1.0768,1.0719,85.73,-0.2432,0.0832,0.3264,1242.2684,0.206037,-388.290474,-388.281157,-388.280213,-388.324306,35.767,-2163.5863985731,-2178.1816304041,-2191.222522442,-2008.8194613401 -gdb_115882,COC1CCC2CC12O,2.43899,1.45225,1.08492,1.4392,78.35,-0.2476,0.0841,0.3317,1196.0805,0.182463,-424.214324,-424.205337,-424.204393,-424.247824,34.585,-1979.468355374,-1992.4929321781,-2004.347832206,-1837.608023253 -gdb_115883,COC1CCC2NC12C,2.41871,1.47108,1.0758,1.8019,82.43,-0.2269,0.0756,0.3025,1219.7957,0.194718,-404.333309,-404.324173,-404.323229,-404.366926,34.941,-2041.8615752441,-2055.6812059511,-2068.129101984,-1893.337097543 -gdb_115884,COC1CCC2OC12C,2.45007,1.48836,1.07673,2.5655,78.5,-0.2463,0.0804,0.3267,1200.0922,0.181784,-424.219599,-424.210486,-424.209542,-424.253295,34.321,-1982.7784653491,-1995.723976019,-2007.578876047,-1841.0411249921 -gdb_115885,COC1CCN2CC12C,2.46367,1.44312,1.09229,1.8239,82.07,-0.2274,0.0803,0.3076,1213.7769,0.194193,-404.327367,-404.318152,-404.317208,-404.361179,34.972,-2038.132916766,-2051.902974262,-2064.350870295,-1889.7308033201 -gdb_115886,COC1COC2CC12C,2.40596,1.4699,1.09835,1.3148,78.26,-0.2279,0.0776,0.3055,1193.8129,0.181801,-424.203568,-424.19443,-424.193486,-424.237348,34.348,-1972.7188685701,-1985.6486915151,-1997.503591543,-1831.0342389691 -gdb_115887,COC1COC2CC12O,2.47621,1.47032,1.10494,2.0085,70.97,-0.2304,0.0742,0.3046,1148.9819,0.158168,-460.125803,-460.116984,-460.11604,-460.159304,33.173,-1787.5873983361,-1798.939663655,-1809.608571673,-1658.8426318241 -gdb_115888,COC1OCC2CC12C,2.45114,1.51038,1.12998,1.2351,79.06,-0.2546,0.0901,0.3447,1175.7763,0.182096,-424.220055,-424.210929,-424.209985,-424.253844,34.121,-1983.0646094531,-1996.001962506,-2007.856862534,-1841.385627433 -gdb_115889,COC1OCC2CC12O,2.5244,1.50877,1.13642,0.2553,71.72,-0.2566,0.0816,0.3382,1131.2394,0.158588,-460.141883,-460.133121,-460.132177,-460.17527,32.902,-1797.6777430561,-1809.065776388,-1819.734684406,-1668.861440518 -gdb_115890,COC1OCC2NC12C,2.48494,1.53084,1.12927,2.6332,75.87,-0.236,0.0737,0.3097,1156.4638,0.170569,-440.257951,-440.248949,-440.248005,-440.291698,33.336,-1858.2405191731,-1870.366503089,-1881.628407112,-1722.912555742 -gdb_115891,COC1OCC2OC12C,2.50647,1.55604,1.13228,2.5334,71.98,-0.2533,0.0806,0.3339,1135.781,0.157639,-460.143267,-460.134282,-460.133338,-460.177117,32.711,-1798.5462155121,-1809.794314337,-1820.463222355,-1670.020449641 -gdb_115892,OCC1CCC2CC12O,2.43163,1.3614,1.03306,2.2008,77.75,-0.253,0.0725,0.3255,1219.9702,0.182819,-424.218775,-424.209742,-424.208798,-424.252223,35.045,-1982.2613979331,-1995.257109323,-2007.112009351,-1840.368435344 -gdb_115893,OCC1COC2CC12O,2.48557,1.38277,1.05388,3.508,70.41,-0.2259,0.0654,0.2913,1169.3908,0.158638,-460.132283,-460.123463,-460.122519,-460.165641,33.584,-1791.653656656,-1803.005294466,-1813.674202484,-1662.819156357 -gdb_115894,OCC1OCC2CC12O,2.54514,1.40578,1.07773,2.2142,70.75,-0.2506,0.0625,0.3131,1153.9177,0.159304,-460.142751,-460.134167,-460.133222,-460.175772,33.101,-1798.2224208681,-1809.722150802,-1820.390431311,-1669.176450036 -gdb_115895,CCC1CCC2CC1C2,3.10189,1.17418,1.02366,0.0347,91.78,-0.2725,0.0825,0.355,1321.2772,0.232264,-352.365682,-352.357136,-352.356191,-352.398556,34.799,-2347.113328294,-2363.9701025611,-2378.1963591,-2178.630299339 -gdb_115896,CCC1CCC2CC1O2,3.08781,1.24502,1.11134,1.5848,84.25,-0.2334,0.0789,0.3123,1232.2271,0.208173,-388.291631,-388.283245,-388.282301,-388.324506,33.423,-2164.3124264861,-2179.4918691961,-2192.532761234,-2008.9449631401 -gdb_115897,CCC1COC2CC1C2,3.21291,1.2078,1.0554,1.4629,84.74,-0.2339,0.0836,0.3175,1259.397,0.208068,-388.282795,-388.274468,-388.273524,-388.3155,33.452,-2158.7677569621,-2173.9842227031,-2187.025114741,-2003.293617086 -gdb_115898,CCC1COC2CN1C2,3.13851,1.29767,1.10638,0.3147,81.57,-0.21,0.0819,0.2918,1198.1658,0.196323,-404.31167,-404.303482,-404.302538,-404.344259,32.653,-2028.2829079931,-2042.697417232,-2055.145313265,-1879.1133510401 -gdb_115899,CCC1OCC2CC1C2,3.14441,1.27097,1.132,1.346,85.08,-0.2406,0.0805,0.3211,1215.6956,0.207947,-388.287099,-388.278641,-388.277696,-388.320196,33.413,-2161.4685556981,-2176.60281776,-2189.643082289,-2006.24039935 -gdb_115900,CCC1OCC2CC1O2,3.2375,1.31926,1.18069,1.1831,77.69,-0.2337,0.0855,0.3192,1151.371,0.183875,-424.212724,-424.204551,-424.203607,-424.245449,31.965,-1978.4643409741,-1991.999710104,-2003.854610132,-1836.117689378 -gdb_115901,COC1CCC2CC1C2,3.17989,1.2411,1.07806,1.0233,85.3,-0.2438,0.0825,0.3263,1238.2096,0.208276,-388.282511,-388.274143,-388.273199,-388.3154,33.216,-2158.589544406,-2173.7802822781,-2186.821174316,-2003.230866186 -gdb_115902,COC1CCC2CC1O2,3.31508,1.25915,1.09344,2.4954,77.86,-0.2365,0.0761,0.3126,1193.4389,0.184181,-424.205331,-424.197155,-424.19621,-424.238124,31.812,-1973.8251669371,-1987.35865354,-1999.212926059,-1831.5211859531 -gdb_115903,COC1COC2CC1C2,3.29409,1.27526,1.11092,0.9273,78.31,-0.2364,0.0855,0.3219,1178.8164,0.183974,-424.198233,-424.190054,-424.18911,-424.231012,31.915,-1969.3711080551,-1982.902712131,-1994.7576121591,-1827.058341945 -gdb_115904,COC1OCC2CC1C2,3.18176,1.3826,1.22868,0.5543,78.32,-0.2572,0.0855,0.3427,1117.7311,0.184537,-424.213398,-424.205317,-424.204372,-424.246024,31.516,-1978.88728204,-1992.480381998,-2004.334654517,-1836.478507053 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-gdb_115909,OCC1COC2CN1C2,3.14591,1.35274,1.13726,1.9036,74.29,-0.2265,0.0759,0.3024,1118.1766,0.17364,-440.236251,-440.228618,-440.227674,-440.268276,30.676,-1844.6235738731,-1857.60861761,-1868.870521633,-1708.2150399441 -gdb_115910,OCC1OCC2CC1C2,3.18406,1.29775,1.14686,2.8586,77.62,-0.2436,0.0734,0.317,1147.9298,0.185026,-424.210328,-424.202285,-424.201341,-424.243221,31.71,-1976.9608294101,-1990.5777747101,-2002.432674738,-1834.719599326 -gdb_115911,OCC1OCC2CC1O2,3.28506,1.34501,1.19732,2.8671,70.21,-0.2392,0.0781,0.3173,1085.0303,0.160959,-460.13518,-460.127463,-460.126519,-460.167432,30.295,-1793.4715502291,-1805.515330466,-1816.184238484,-1663.943024976 -gdb_115912,CCC1CC2CC2CO1,3.50593,1.11456,0.94469,1.1901,85.41,-0.2439,0.0818,0.3256,1344.2625,0.207527,-388.294156,-388.285399,-388.284454,-388.327555,34.364,-2165.8968867111,-2180.8435235821,-2193.883788111,-2010.8582380811 -gdb_115913,CCC1CC2NC2CO1,3.59129,1.11544,0.94005,2.4561,82.31,-0.2395,0.071,0.3106,1326.0875,0.196051,-404.335626,-404.327003,-404.326058,-404.36891,33.563,-2043.315513597,-2057.4570564211,-2069.904324945,-1894.5820753991 -gdb_115914,CCC1CC2OC2CO1,3.61984,1.12201,0.94455,2.3097,78.42,-0.2543,0.084,0.3382,1301.9728,0.183183,-424.220343,-424.211799,-424.210855,-424.253607,32.827,-1983.2453320451,-1996.5478953361,-2008.402795364,-1841.2369078 -gdb_115915,CCC1CCC2CC2C1,3.369,1.03295,0.87748,0.1818,92.04,-0.2576,0.0802,0.3378,1448.2457,0.231576,-352.369569,-352.360516,-352.359572,-352.403256,35.957,-2349.5524557771,-2366.0910829811,-2380.317967029,-2181.5795916391 -gdb_115916,CCC1CCC2CC2O1,3.19371,1.15676,0.94721,1.2685,85.77,-0.2367,0.0849,0.3216,1342.3882,0.206969,-388.292553,-388.283678,-388.282734,-388.326058,34.716,-2164.8909897841,-2179.7635805931,-2192.804472631,-2009.9188571081 -gdb_115917,CCC1CCC2OC2C1,3.43177,1.05414,0.8926,1.7912,84.94,-0.2563,0.0824,0.3387,1390.1584,0.207472,-388.300624,-388.291821,-388.290877,-388.334165,34.337,-2169.9556149231,-2184.8733863801,-2197.914278418,-2015.0060725711 -gdb_115918,CCC1CN2CC2CO1,3.5959,1.13178,0.96062,0.5352,82.19,-0.2176,0.0876,0.3051,1308.6309,0.195681,-404.326395,-404.317755,-404.316811,-404.359764,33.456,-2037.522978018,-2051.653853189,-2064.101749222,-1888.842878085 -gdb_115919,CCC1COC2CC2C1,3.51047,1.06282,0.90254,1.3573,84.8,-0.2222,0.0787,0.3009,1384.9594,0.207277,-388.283588,-388.274715,-388.273771,-388.317222,34.646,-2159.2653715991,-2174.1392174261,-2187.180109464,-2004.3741875841 -gdb_115920,CCC1COC2CC2O1,3.37408,1.1744,0.96476,0.4859,78.56,-0.226,0.081,0.307,1286.7821,0.182724,-424.2044,-424.195719,-424.194775,-424.237823,33.347,-1973.2409560581,-1986.457550616,-1998.312450644,-1831.332305744 -gdb_115921,CCC1OCC2CC2O1,3.67151,1.16797,0.98181,1.5789,78.62,-0.2465,0.0873,0.3337,1275.0967,0.183226,-424.220432,-424.211896,-424.210952,-424.253665,32.953,-1983.3011803461,-1996.6087637091,-2008.463663737,-1841.273303322 -gdb_115922,COC1CC2CC2CO1,3.6256,1.17205,0.98888,1.5843,78.78,-0.2501,0.0827,0.3328,1259.3099,0.183777,-424.215399,-424.206884,-424.20594,-424.248698,32.624,-1980.1429275491,-1993.463688601,-2005.318588629,-1838.1564661191 -gdb_115923,COC1CC2NC2CO1,3.71664,1.17385,0.98397,2.8537,75.63,-0.2432,0.0703,0.3135,1240.8104,0.172296,-440.256338,-440.247966,-440.247022,-440.289489,31.817,-1857.2283471561,-1869.7496617421,-1881.011565765,-1721.5263883611 -gdb_115924,COC1CC2OC2CO1,3.74736,1.18098,0.98902,2.8282,71.77,-0.2601,0.0875,0.3475,1217.1506,0.159419,-460.140852,-460.132557,-460.131613,-460.173988,31.083,-1797.0307812771,-1808.7118613121,-1819.3807693301,-1668.0569739801 -gdb_115925,COC1CCC2CC2C1,3.47094,1.08261,0.91712,1.1498,85.41,-0.2421,0.0786,0.3208,1361.6445,0.20772,-388.285956,-388.27714,-388.276196,-388.319504,34.318,-2160.751312911,-2175.660926751,-2188.701818789,-2005.806163122 -gdb_115926,COC1CCC2CC2O1,2.95144,1.36046,1.15434,0.4571,78.1,-0.2321,0.085,0.3171,1160.7131,0.183809,-424.209254,-424.200759,-424.199814,-424.242478,32.791,-1976.2868847441,-1989.620195976,-2001.474468495,-1834.2533601391 -gdb_115927,COC1CCC2CN2C1,3.53883,1.10678,0.93608,1.9928,82.2,-0.2161,0.0803,0.2964,1322.3939,0.195773,-404.318062,-404.309326,-404.308381,-404.351654,33.499,-2032.2939455211,-2046.364579828,-2058.811848352,-1883.753780095 -gdb_115928,COC1CCC2OC2C1,3.54789,1.10474,0.93308,2.4615,78.34,-0.2495,0.0815,0.3311,1304.8075,0.18352,-424.216477,-424.207889,-424.206944,-424.249941,32.728,-1980.8193822511,-1994.0943351461,-2005.9486076651,-1838.936459806 -gdb_115929,COC1CN2CC2CO1,3.70179,1.19299,1.0088,1.5897,75.61,-0.2218,0.0888,0.3106,1223.5033,0.171929,-440.246694,-440.238292,-440.237348,-440.279991,31.723,-1851.17665036,-1863.6791396761,-1874.941043699,-1715.566307879 -gdb_115930,COC1CNC2CC2O1,3.02798,1.37293,1.17396,0.8935,74.42,-0.2013,0.076,0.2773,1128.2175,0.172498,-440.242842,-440.234499,-440.233555,-440.275841,32.18,-1848.759485692,-1861.2989980391,-1872.560902062,-1712.9621455291 -gdb_115931,COC1COC2CC2C1,3.62457,1.11171,0.94317,0.7608,78.16,-0.2236,0.0788,0.3023,1300.8421,0.183423,-424.198336,-424.189696,-424.188752,-424.231798,33.025,-1969.435741482,-1982.6780639091,-1994.5329639371,-1827.5515640191 -gdb_115932,COC1COC2CC2O1,3.08731,1.37403,1.17461,0.9454,70.96,-0.2215,0.0755,0.297,1111.3103,0.159509,-460.118552,-460.11027,-460.109326,-460.151697,31.404,-1783.0373305771,-1794.7265682291,-1805.3954762471,-1654.0691708611 -gdb_115933,OCC1CC2CC2CO1,3.5287,1.13609,0.95819,2.4311,77.95,-0.2532,0.0759,0.329,1271.681,0.184704,-424.217312,-424.209019,-424.208075,-424.250248,32.646,-1981.3433522661,-1994.803420316,-2006.658320344,-1839.129105069 -gdb_115934,OCC1CC2NC2CO1,3.62023,1.1366,0.95282,3.4642,74.85,-0.2475,0.0651,0.3126,1253.9067,0.173238,-440.25885,-440.250693,-440.249749,-440.291665,31.846,-1858.804649764,-1871.4608787851,-1882.722782808,-1722.891847945 -gdb_115935,OCC1CC2OC2CO1,3.65136,1.14241,0.95686,2.3007,71.03,-0.2615,0.0773,0.3388,1230.6754,0.160346,-460.143181,-460.135097,-460.134153,-460.175976,31.124,-1798.4922497381,-1810.305734172,-1820.9746421901,-1669.3044618721 -gdb_115936,OCC1CCC2CC2C1,3.41406,1.05048,0.88847,1.2358,84.89,-0.2571,0.0765,0.3336,1374.9472,0.208172,-388.291574,-388.28277,-388.281826,-388.324928,34.673,-2164.2766584731,-2179.1938024211,-2192.234694459,-2009.2097719381 -gdb_115937,OCC1CCC2CC2O1,3.21803,1.1809,0.9574,2.5387,78.22,-0.2478,0.0791,0.3269,1272.0258,0.184132,-424.215597,-424.207191,-424.206247,-424.248605,33.011,-1980.2671743311,-1993.6563338641,-2005.511233892,-1838.0981077821 -gdb_115938,OCC1CCC2CN2C1,3.49175,1.07179,0.90568,1.838,81.7,-0.2139,0.0736,0.2875,1335.461,0.196256,-404.324412,-404.315704,-404.31476,-404.357778,33.818,-2036.2786276711,-2050.36683223,-2062.814728263,-1887.596645211 -gdb_115939,OCC1CCC2OC2C1,3.47636,1.07259,0.90437,1.7923,77.85,-0.257,0.0746,0.3316,1317.1692,0.184042,-424.222668,-424.214109,-424.213164,-424.255891,33.056,-1984.7042904701,-1997.997441126,-2009.851713645,-1842.6701383561 -gdb_115940,OCC1CCN2CC2C1,3.57663,1.05341,0.89672,2.5231,81.69,-0.2158,0.0734,0.2891,1344.0956,0.196242,-404.325164,-404.31647,-404.315526,-404.35846,33.839,-2036.750514439,-2050.847504124,-2063.295400157,-1888.024606349 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-gdb_115953,COC1CCC2CCC12,2.95009,1.28633,1.04125,1.0551,85,-0.2438,0.0759,0.3197,1254.7246,0.207463,-388.286661,-388.277911,-388.276967,-388.320404,33.726,-2161.193706756,-2176.1447361901,-2189.185628228,-2006.370921222 -gdb_115954,COC1CCC2COC12,3.12991,1.29493,1.05623,2.6226,78.19,-0.2397,0.0705,0.3102,1209.6955,0.183632,-424.208078,-424.199603,-424.198659,-424.241535,31.963,-1975.5489341601,-1988.8947955721,-2000.7496956,-1833.6616191521 -gdb_115955,COC1CCC2OCC12,3.07683,1.30204,1.06347,2.2464,77.92,-0.2419,0.0755,0.3174,1199.1778,0.183871,-424.211697,-424.203287,-424.202343,-424.244975,31.937,-1977.8198892311,-1991.206538728,-2003.061438756,-1835.820250112 -gdb_115956,COC1COC2CCC12,3.01537,1.32445,1.06894,1.0547,77.75,-0.2407,0.074,0.3146,1197.7209,0.183688,-424.20687,-424.198382,-424.197437,-424.240416,32.12,-1974.790903288,-1988.128607083,-1999.982879602,-1832.959436581 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-gdb_116121,OCC1CCOC(=O)O1,2.66294,1.30508,0.91994,4.9986,65.41,-0.2781,0.0361,0.3142,1224.0699,0.13654,-496.141971,-496.133602,-496.132658,-496.175873,30.384,-1661.3997309991,-1671.256642371,-1680.739558379,-1546.0215336961 -gdb_116122,OCC1CNCC(=N)O1,2.53315,1.30074,0.90191,1.8715,73.42,-0.2343,0.0132,0.2475,1273.9306,0.16125,-456.342123,-456.333478,-456.332533,-456.375854,32.468,-1762.4550353771,-1773.915859753,-1784.584140262,-1633.4944057691 -gdb_116123,OCC1CNCC(=O)C1,3.08432,1.04046,0.83176,3.1636,75.71,-0.2108,-0.014,0.1968,1375.4204,0.172009,-440.298424,-440.289389,-440.288445,-440.332507,33.687,-1883.6376909301,-1895.742967049,-1907.004871072,-1748.520570523 -gdb_116124,OCC1CNCC(=O)N1,2.52444,1.25632,0.8834,4.5816,72.67,-0.2137,0.0347,0.2484,1293.5294,0.16163,-456.370261,-456.361469,-456.360525,-456.404055,32.805,-1780.1118836191,-1791.4804641721,-1802.14937219,-1651.190787078 -gdb_116125,OCC1CNCC(=O)O1,2.52681,1.30418,0.90456,3.3321,68.4,-0.2337,0.005,0.2387,1254.8805,0.148924,-476.243894,-476.235344,-476.2344,-476.277674,31.631,-1713.0863923111,-1723.7182772981,-1733.7941893111,-1590.894074777 -gdb_116126,OCC1COCC(=N)O1,2.59071,1.30548,0.9077,1.9833,70.08,-0.2607,0.0105,0.2712,1251.2142,0.14837,-476.219492,-476.210962,-476.210018,-476.253162,31.613,-1697.7739176931,-1708.41835286,-1718.494264873,-1575.512574169 -gdb_116127,OCC1COCC(=O)C1,3.19688,1.04472,0.82968,3.7467,72.17,-0.2318,-0.0205,0.2113,1357.1002,0.158988,-460.175732,-460.166794,-460.16585,-460.209796,32.858,-1818.9182951971,-1830.195886945,-1840.864794963,-1690.526816252 -gdb_116128,OCC1COCC(=O)N1,2.58817,1.26367,0.89171,4.8261,69.42,-0.2337,0.0307,0.2644,1267.6929,0.14878,-476.248064,-476.239415,-476.23847,-476.281719,31.91,-1715.7031048411,-1726.272866437,-1736.348150941,-1593.432348682 -gdb_116129,OCC1COCC(=O)O1,2.59431,1.30716,0.91218,3.0746,65.21,-0.2594,0.0001,0.2594,1230.742,0.136103,-496.121388,-496.112984,-496.11204,-496.155005,30.717,-1648.4837132521,-1658.318661809,-1667.801577817,-1532.926675884 -gdb_116130,OCC1OCCC(=N)O1,2.75403,1.3072,1.01803,2.9145,70.05,-0.2652,0.0117,0.2769,1189.4236,0.148556,-476.230679,-476.222255,-476.221311,-476.264187,31.369,-1704.7938608761,-1715.504811997,-1725.58072401,-1582.4308608941 -gdb_116131,OCC1OCCC(=O)O1,2.26525,1.64434,1.30208,2.4202,64.18,-0.2651,0.0047,0.2697,1028.2145,0.136512,-496.129969,-496.121702,-496.120758,-496.163481,30.487,-1653.8683679811,-1663.789285271,-1673.272201279,-1538.245442168 -gdb_116132,CC1=CC(CO)CCC1,2.36129,1.1649,0.82688,1.3567,89.35,-0.2237,0.0346,0.2582,1456.5963,0.206477,-388.315235,-388.305629,-388.304685,-388.3495,36.561,-2179.124148922,-2193.5380306521,-2206.57892269,-2024.628923086 -gdb_116133,CC1=CC(CO)COC1,2.48128,1.17429,0.84156,2.0463,82.27,-0.2327,0.0269,0.2595,1399.8595,0.182404,-424.230101,-424.220684,-424.21974,-424.264303,35.052,-1989.3685648671,-2002.1233128011,-2013.9782128291,-1847.948744064 -gdb_116134,CC1=CC(CO)OCC1,3.13455,1.06698,0.84484,2.8498,82.23,-0.2384,0.0191,0.2575,1403.7022,0.18274,-424.238051,-424.228861,-424.227916,-424.272016,34.75,-1994.3572614171,-2007.2544538941,-2019.1087264131,-1852.7887209811 -gdb_116135,CC1=NC(CO)CCO1,2.5232,1.27338,0.89207,3.037,77.62,-0.2439,0.0201,0.264,1316.7216,0.171822,-440.31138,-440.302401,-440.301457,-440.345239,33.498,-1891.767697534,-1903.908114157,-1915.17001818,-1756.510015111 -gdb_116136,CCC1CCCC(C)=C1,2.35666,1.13567,0.81527,0.2469,96.69,-0.2251,0.0326,0.2577,1530.4204,0.229892,-352.393024,-352.38319,-352.382246,-352.427582,37.843,-2364.2706793721,-2380.3192220471,-2394.546106095,-2196.844375573 -gdb_116137,CCC1CCOC(C)=N1,2.54605,1.21611,0.87265,1.6481,85.01,-0.2379,0.0311,0.2689,1400.1346,0.194455,-404.386064,-404.376528,-404.375584,-404.420529,35.452,-2074.965812539,-2088.5344396461,-2100.982335679,-1926.97346247 -gdb_116138,CCC1COCC(C)=C1,2.48414,1.14257,0.82959,1.2712,89.54,-0.2339,0.0252,0.259,1473.9651,0.205854,-388.308887,-388.299248,-388.298303,-388.343333,36.336,-2175.1407217901,-2189.533895723,-2202.574160252,-2020.759075083 -gdb_116139,CCC1OCCC(C)=C1,3.0912,1.0546,0.83532,1.246,90.02,-0.2329,0.0269,0.2598,1476.7676,0.205691,-388.314763,-388.305149,-388.304205,-388.349115,36.373,-2178.8279646741,-2193.236826332,-2206.27771837,-2024.387332121 -gdb_116140,COC1CCCC(C)=C1,2.49929,1.16084,0.84054,1.1,89.97,-0.2304,0.0265,0.257,1455.7178,0.205896,-388.307916,-388.298269,-388.297325,-388.342424,36.269,-2174.531410551,-2188.9195644121,-2201.96045645,-2020.188669402 -gdb_116141,COC1COCC(C)=C1,2.63492,1.1715,0.85712,1.5738,82.85,-0.2366,0.0191,0.2558,1398.8328,0.181834,-424.222388,-424.212914,-424.21197,-424.256857,34.785,-1984.5285879501,-1997.247567871,-2009.102467899,-1843.27631205 -gdb_116142,COC1OCCC(C)=C1,3.14487,1.10986,0.86483,1.5556,83.01,-0.2415,0.0193,0.2608,1396.6011,0.181953,-424.233538,-424.22418,-424.223235,-424.267755,34.622,-1991.5253133001,-2004.317084265,-2016.171356784,-1850.114905132 -gdb_116143,NC1=NC(CO)CCO1,2.60177,1.28133,0.90058,3.4651,74.13,-0.2286,0.0452,0.2738,1277.6127,0.161529,-456.368866,-456.360248,-456.359304,-456.402154,33.005,-1779.236508564,-1790.714275683,-1801.383183701,-1649.997892469 -gdb_116144,NC1=NC(CO)COC1,2.48659,1.30299,0.89903,3.6221,74.98,-0.234,0.0171,0.2511,1280.0406,0.160992,-456.349466,-456.34079,-456.339846,-456.382795,33.203,-1767.062833964,-1778.504205561,-1789.173113579,-1637.849945738 -gdb_116145,CC1CC(CO)CCO1,3.14801,0.98193,0.79164,1.9354,82.58,-0.2421,0.0762,0.3183,1491.8516,0.206275,-425.44117,-425.431615,-425.430671,-425.475299,36.426,-2121.4736420741,-2135.9188992541,-2148.9597912921,-1966.6370513421 -gdb_116146,CC1CC(CO)OCO1,3.4626,1.01681,0.82872,1.8946,75.28,-0.2602,0.0879,0.3481,1408.8567,0.183195,-461.370803,-461.361807,-461.360863,-461.404402,34.283,-1940.9844834221,-1954.0027851361,-1965.8576851641,-1798.9302510201 -gdb_116147,CC1CCCC(CO)C1,2.86901,0.97889,0.77473,1.2162,89.22,-0.2615,0.0796,0.3411,1555.0454,0.230361,-389.519739,-389.509957,-389.509012,-389.554003,37.895,-2307.1096295441,-2323.1901751781,-2337.416431717,-2139.2428144271 -gdb_116148,CC1CCCC(CO)O1,2.26923,1.28264,0.87155,2.5981,82.37,-0.253,0.0814,0.3344,1387.7626,0.206725,-425.448178,-425.438867,-425.437923,-425.481982,36.101,-2125.8712251461,-2140.4695945221,-2153.5104865601,-1970.8306939891 -gdb_116149,CC1CCOC(CO)C1,3.15904,1.00989,0.80901,2.6199,82.34,-0.2546,0.0829,0.3375,1471.4712,0.206922,-425.444115,-425.434829,-425.433885,-425.477889,35.965,-2123.3216560791,-2137.93571318,-2150.976605218,-1968.262299652 -gdb_116150,CC1CCOC(CO)O1,2.56987,1.25716,0.97424,3.2709,75.35,-0.2563,0.0848,0.341,1288.4362,0.182762,-461.371333,-461.362285,-461.361341,-461.404989,34.442,-1941.3170631921,-1954.302734438,-1966.157634466,-1799.298598803 -gdb_116151,CC1COCC(CO)C1,3.03492,0.99841,0.79487,2.5617,82.2,-0.2396,0.0738,0.3134,1489.9337,0.206486,-425.436572,-425.42701,-425.426066,-425.470725,36.337,-2118.5883556921,-2133.029220309,-2146.070112347,-1963.766825176 -gdb_116152,CC1COCC(CO)O1,2.37331,1.28785,0.88502,1.7688,75.34,-0.2407,0.0805,0.3213,1334.1429,0.182834,-461.361937,-461.352828,-461.351884,-461.395667,34.561,-1935.4209886281,-1948.368381825,-1960.223281853,-1793.4489599051 -gdb_116153,CC1OCCC(CO)O1,2.48235,1.26601,0.88877,1.6657,75.34,-0.2595,0.0871,0.3466,1330.8567,0.182883,-461.374141,-461.365099,-461.364155,-461.407781,34.474,-1943.0791084641,-1956.068544764,-1967.923444792,-1801.0506039311 -gdb_116154,CCC1CC(C)CCO1,3.08992,1.00103,0.80361,1.177,89.92,-0.2427,0.0883,0.331,1543.1118,0.229785,-389.520885,-389.511138,-389.510194,-389.55514,37.652,-2307.8287548581,-2323.9312633071,-2338.158147355,-2139.9562921601 -gdb_116155,CCC1CC(C)OCO1,3.39084,1.00825,0.82343,1.693,82.75,-0.2565,0.0917,0.3482,1479.3279,0.206061,-425.448282,-425.438832,-425.437888,-425.482345,35.953,-2125.9364860821,-2140.4476317071,-2153.488523745,-1971.0584797561 -gdb_116156,CCC1CC(O)CCO1,3.13775,1.00691,0.8071,1.6578,82.69,-0.248,0.0791,0.3271,1481.9386,0.206299,-425.445148,-425.435655,-425.43471,-425.479204,36.447,-2123.9698728761,-2138.4540356141,-2151.494300143,-1969.087473987 -gdb_116157,CCC1CCCC(C)C1,2.80736,0.97072,0.7689,0.0818,96.42,-0.2845,0.0853,0.3698,1627.4463,0.253798,-353.597829,-353.58782,-353.586876,-353.632347,39.165,-2492.445040203,-2510.1608742911,-2525.573750349,-2311.622674272 -gdb_116158,CCC1CCCC(C)O1,2.26126,1.24871,0.86069,1.0886,89.81,-0.2407,0.0877,0.3284,1459.4288,0.229532,-389.524946,-389.515157,-389.514212,-389.559257,37.824,-2310.3770689071,-2326.4532219781,-2340.679478517,-2142.5397467131 -gdb_116159,CCC1CCCC(O)C1,2.85393,0.97605,0.77244,1.4106,89.12,-0.2572,0.0799,0.3372,1565.9822,0.230281,-389.522702,-389.512931,-389.511987,-389.557059,37.992,-2308.968938711,-2325.0563869441,-2339.283270992,-2141.1604819311 -gdb_116160,CCC1CCOC(C)C1,3.07885,0.97346,0.78559,1.2336,89.75,-0.2418,0.0875,0.3293,1563.9678,0.229703,-389.519439,-389.509651,-389.508707,-389.553841,37.698,-2306.921376844,-2322.9981574241,-2337.225041472,-2139.141157969 -gdb_116161,CCC1CCOC(C)O1,2.47048,1.23649,0.87857,1.4833,82.7,-0.2547,0.092,0.3468,1401.1362,0.205751,-425.451562,-425.442067,-425.441123,-425.485669,36.145,-2127.9947156021,-2142.4776233221,-2155.51851536,-1973.144319672 -gdb_116162,CCC1COCC(C)C1,2.96765,0.98802,0.78793,1.3279,89.36,-0.2402,0.0838,0.3241,1562.9931,0.229885,-389.514942,-389.50512,-389.504176,-389.549427,37.647,-2304.0994688711,-2320.154914145,-2334.381798193,-2136.371333243 -gdb_116163,CCC1COCC(C)O1,2.3688,1.25351,0.87405,0.3501,82.76,-0.2308,0.0906,0.3215,1405.6989,0.205703,-425.440028,-425.430459,-425.429515,-425.474241,36.249,-2120.7570267961,-2135.19349885,-2148.234390888,-1965.97314682 -gdb_116164,CCC1COCC(O)C1,3.01306,0.99385,0.79149,0.3749,82.07,-0.2407,0.0718,0.3125,1502.2733,0.206355,-425.438395,-425.428815,-425.427871,-425.472719,36.473,-2119.7323045991,-2134.161874054,-2147.202766092,-1965.018078122 -gdb_116165,CCC1OCCC(C)O1,3.02331,1.0988,0.8556,1.5573,82.94,-0.2551,0.0941,0.3492,1440.9834,0.205726,-425.451516,-425.442005,-425.441061,-425.485683,36.145,-2127.9658501881,-2142.438717764,-2155.479609802,-1973.153104798 -gdb_116166,CN1CCOC(CO)C1,3.29775,1.04155,0.83327,2.5772,79.67,-0.2196,0.0814,0.301,1417.8597,0.195338,-441.474981,-441.465867,-441.464922,-441.508605,34.887,-1994.0861775291,-2007.918985925,-2020.366254449,-1845.310068719 -gdb_116167,COC1CC(C)CCO1,3.12066,1.05794,0.83744,1.5269,83.18,-0.2478,0.0891,0.3369,1453.3186,0.206106,-425.44158,-425.432113,-425.431169,-425.475632,35.89,-2121.7309207641,-2136.2313987361,-2149.272290774,-1966.8460118391 -gdb_116168,COC1CC(O)CCO1,3.17002,1.06418,0.84115,2.6177,75.98,-0.2524,0.0764,0.3288,1393.5186,0.182545,-461.365202,-461.355975,-461.355031,-461.399084,34.712,-1937.4698055131,-1950.343152648,-1962.198052676,-1795.5931581581 -gdb_116169,COC1CCCC(C)C1,2.8205,1.02541,0.80121,1.1232,89.81,-0.2437,0.0831,0.3268,1536.2834,0.229837,-389.514143,-389.504307,-389.503363,-389.548733,37.584,-2303.59808918,-2319.644749328,-2333.871633376,-2135.935841997 -gdb_116170,COC1CCCC(C)O1,2.36534,1.29087,0.88997,1.4954,83.05,-0.246,0.0892,0.3352,1381.9191,0.205875,-425.445654,-425.436145,-425.435201,-425.479768,36.051,-2124.2873924301,-2138.7615150241,-2151.802407062,-1969.441389063 -gdb_116171,COC1CCCC(O)C1,2.86771,1.03099,0.80501,2.4726,82.53,-0.247,0.0762,0.3232,1476.1881,0.20629,-425.438319,-425.42872,-425.427776,-425.472756,36.415,-2119.684613915,-2134.1022606991,-2147.143152737,-1965.0412959551 -gdb_116172,COC1CCOC(C)C1,3.10769,1.02663,0.81863,1.5412,83.18,-0.2469,0.0849,0.3318,1473.6666,0.205808,-425.435139,-425.425564,-425.424619,-425.469524,36.077,-2117.689135295,-2132.1218422951,-2145.162106824,-1963.013186867 -gdb_116173,COC1CN(C)CCO1,3.24864,1.09273,0.86318,1.1259,80.48,-0.2155,0.0888,0.3043,1400.5409,0.194496,-441.472558,-441.463227,-441.462283,-441.506535,34.845,-1992.565723222,-2006.262362165,-2018.710258198,-1844.011125089 -gdb_116174,COC1COCC(C)C1,2.97102,1.04211,0.82045,0.6206,82.74,-0.2356,0.0837,0.3193,1474.9115,0.205958,-425.429698,-425.420058,-425.419114,-425.464201,36.069,-2114.274858826,-2128.666777741,-2141.707669779,-1959.6729564601 -gdb_116175,COC1COCC(C)O1,2.4843,1.29452,0.90393,1.3769,76.06,-0.2357,0.0907,0.3264,1330.1139,0.18205,-461.359466,-461.350161,-461.349216,-461.39352,34.484,-1933.8704138891,-1946.694815322,-1958.549087841,-1792.101698082 -gdb_116176,COC1COCC(O)C1,3.01594,1.04797,0.82414,1.2429,75.5,-0.239,0.0669,0.3058,1415.9181,0.182418,-461.352467,-461.34308,-461.342136,-461.386782,34.885,-1929.4784783981,-1942.251424093,-1954.106324121,-1787.87354244 -gdb_116177,OCC1CC(O)CCO1,3.20613,1.01542,0.81221,3.0335,75.19,-0.2588,0.0737,0.3325,1411.0577,0.183425,-461.368144,-461.359111,-461.358167,-461.401724,34.767,-1939.315936991,-1952.311020872,-1964.1659209,-1797.249781918 -gdb_116178,OCC1CCCC(O)C1,2.91656,0.98444,0.77833,0.372,81.96,-0.258,0.0781,0.3361,1493.6737,0.20688,-425.44469,-425.435158,-425.434214,-425.478757,36.704,-2123.6824737541,-2138.142163641,-2151.183055679,-1968.8069774641 -gdb_116179,OCC1COCC(O)C1,3.07971,1.00457,0.79858,1.2741,74.95,-0.2404,0.0712,0.3116,1429.3145,0.182988,-461.360074,-461.350767,-461.349823,-461.394018,35.151,-1934.2519393611,-1947.075085776,-1958.929985804,-1792.414197564 -gdb_116180,CC1(C)CCCC1CO,2.08948,1.32977,1.0263,1.2549,87.78,-0.2609,0.0731,0.334,1325.2094,0.228895,-389.509425,-389.499091,-389.498146,-389.544341,39.433,-2300.6375017181,-2316.3716623841,-2330.597918923,-2133.179822469 -gdb_116181,CC1(C)CCOC1CO,2.17775,1.37065,1.06366,2.6444,80.81,-0.2484,0.0699,0.3182,1262.2202,0.205325,-425.436531,-425.426538,-425.425594,-425.471467,37.526,-2118.5626278231,-2132.7330360611,-2145.773928099,-1964.2324368541 -gdb_116182,CC1(C)COCC1CO,2.15028,1.34731,1.0474,2.4563,80.87,-0.2392,0.0724,0.3116,1271.8715,0.205073,-425.429621,-425.419529,-425.418585,-425.464517,37.702,-2114.2265406331,-2128.3348254801,-2141.3757175181,-1959.871249304 -gdb_116183,CC1(C)OCCC1CO,2.19851,1.32487,1.04465,2.013,81.33,-0.2369,0.0742,0.3111,1276.7355,0.20466,-425.436946,-425.426843,-425.425899,-425.471926,37.98,-2118.823044058,-2132.9244263061,-2145.965318344,-1964.520463485 -gdb_116184,CC1(C)OCOC1CO,2.39784,1.38157,1.12115,1.9397,73.72,-0.2517,0.0741,0.3258,1189.3329,0.18147,-461.366265,-461.356697,-461.355753,-461.400369,35.892,-1938.1368475801,-1950.796214146,-1962.651114174,-1796.399507223 -gdb_116185,CC1(O)CCCC1CO,2.12322,1.33634,1.02977,2.0166,80.38,-0.2523,0.0663,0.3185,1282.2737,0.205346,-425.438832,-425.428726,-425.427782,-425.47365,38.299,-2120.0065260321,-2134.106025753,-2147.146917791,-1965.6022890011 -gdb_116186,CC1(O)CCOC1CO,2.2994,1.39656,1.08691,3.8286,74.11,-0.245,0.0594,0.3044,1199.8374,0.181821,-461.36477,-461.355324,-461.354379,-461.398719,36.169,-1937.1987216251,-1949.934644289,-1961.788916808,-1795.3641173731 -gdb_116187,CC1(O)COCC1CO,2.24675,1.36883,1.11025,2.7522,73.95,-0.2412,0.066,0.3072,1199.0797,0.181259,-461.35714,-461.347325,-461.346381,-461.391621,36.611,-1932.4108279551,-1944.9151997981,-1956.7700998261,-1790.910058491 -gdb_116188,CCC1CCCC1(C)C,2.06749,1.31443,1.01745,0.0177,94.84,-0.2879,0.0737,0.3616,1386.3854,0.252358,-353.588593,-353.578059,-353.577114,-353.623591,40.695,-2486.649367079,-2504.0357589421,-2519.448007491,-2306.128205468 -gdb_116189,CCC1CCCC1(C)O,2.10362,1.33226,1.02689,1.3011,87.83,-0.2558,0.0696,0.3254,1339.089,0.228697,-389.517749,-389.507413,-389.506468,-389.552668,39.591,-2305.860886634,-2321.5937922821,-2335.820048821,-2138.4050899121 -gdb_116190,CCC1CCOC1(C)C,2.17117,1.30995,1.0354,1.5256,88.26,-0.2355,0.0775,0.3131,1338.2708,0.228069,-389.516193,-389.50584,-389.504896,-389.551462,39.271,-2304.88448263,-2320.6067206251,-2334.833604673,-2137.6483140581 -gdb_116191,CCC1COCC1(C)C,2.12294,1.33108,1.03561,1.6718,87.85,-0.2389,0.0726,0.3115,1334.0651,0.228524,-389.508786,-389.498482,-389.497538,-389.543633,38.995,-2300.236523467,-2315.9895094031,-2330.216393451,-2132.735546097 -gdb_116192,CCC1COCC1(C)O,2.19545,1.35264,1.09264,1.7847,81.02,-0.2403,0.0673,0.3076,1264.563,0.204702,-425.435817,-425.42575,-425.424806,-425.470553,37.904,-2118.1145863971,-2132.238558969,-2145.279451007,-1963.658893628 -gdb_116193,CCC1OCCC1(C)C,2.1432,1.35902,1.05689,1.3566,88.35,-0.2398,0.075,0.3148,1322.792,0.228227,-389.514464,-389.504057,-389.503113,-389.549755,39.134,-2303.799519569,-2319.487872078,-2333.714756126,-2136.577156195 -gdb_116194,CCC1OCCC1(C)O,2.16694,1.37597,1.062,1.9643,81.37,-0.2449,0.0712,0.3161,1279.5601,0.204659,-425.441762,-425.431632,-425.430688,-425.476984,37.969,-2121.8451274021,-2135.929566907,-2148.970458945,-1967.694404007 -gdb_116195,CCC1OCOC1(C)C,2.35196,1.36197,1.11058,1.1683,81.19,-0.2447,0.0805,0.3252,1252.8444,0.204268,-425.443692,-425.433606,-425.432662,-425.478463,37.63,-2123.0562197721,-2137.168269673,-2150.209161711,-1968.622489818 -gdb_116196,COC1CCCC1(C)C,2.10028,1.42492,1.08139,1.0279,88.38,-0.2456,0.0763,0.3219,1294.9668,0.228353,-389.506438,-389.496058,-389.495114,-389.541365,39.15,-2298.7631323351,-2314.468427587,-2328.695311635,-2131.312355685 -gdb_116197,COC1CCCC1(C)O,2.15431,1.47196,1.14078,0.3286,81.5,-0.2473,0.0726,0.3199,1222.7747,0.204506,-425.436299,-425.4261,-425.425156,-425.471357,38.083,-2118.4170457351,-2132.4581871191,-2145.499079157,-1964.1634108641 -gdb_116198,COC1CCOC1(C)C,2.22359,1.41775,1.10379,1.8461,81.6,-0.2423,0.0779,0.3202,1245.2432,0.20424,-425.431803,-425.421605,-425.420661,-425.466777,37.668,-2115.5957652711,-2129.6375341641,-2142.678426202,-1961.2894196441 -gdb_116199,COC1COCC1(C)C,2.17466,1.46017,1.12613,1.7566,81.6,-0.243,0.0777,0.3207,1230.8723,0.204355,-425.425456,-425.415349,-425.414404,-425.460298,37.438,-2111.6129656481,-2125.7118378601,-2138.752102389,-1957.223788833 -gdb_116200,COC1COCC1(C)O,2.20638,1.49066,1.15907,1.3573,74.79,-0.2402,0.0708,0.311,1175.8249,0.180404,-461.353259,-461.343261,-461.342317,-461.388025,36.461,-1929.9754655261,-1942.365003222,-1954.21990325,-1788.653536127 -gdb_116201,COC1OCCC1(C)C,2.23382,1.48283,1.16879,0.5131,81.41,-0.2546,0.081,0.3356,1209.4342,0.204756,-425.440707,-425.430637,-425.429693,-425.475324,37.369,-2121.183105407,-2135.305195452,-2148.34608749,-1966.652739067 -gdb_116202,COC1OCCC1(C)O,2.2763,1.50773,1.16597,1.742,74.75,-0.2539,0.0696,0.3235,1167.4746,0.180833,-461.367819,-461.357964,-461.357019,-461.40226,36.369,-1939.1119965661,-1951.591268049,-1963.445540568,-1797.586126742 -gdb_116203,CCC1CCCC11CC1,2.12683,1.41598,0.95994,0.2028,92.3,-0.2567,0.0846,0.3413,1356.8287,0.230558,-352.366426,-352.357123,-352.356179,-352.400749,36.68,-2347.58019499,-2363.9619449441,-2378.188828992,-2180.0064265761 -gdb_116204,CCC1CCCC11CO1,2.17075,1.42564,0.96248,1.7781,85.02,-0.2517,0.0758,0.3274,1316.9959,0.206377,-388.293933,-388.284803,-388.283859,-388.328303,35.168,-2165.756952204,-2180.4695282181,-2193.510420256,-2011.3276148131 -gdb_116205,CCC1CCOC11CC1,2.26889,1.41608,0.98027,1.5681,85.59,-0.2205,0.0857,0.3061,1302.4381,0.206213,-388.288452,-388.279275,-388.27833,-388.323112,35.344,-2162.3175753751,-2177.0006584661,-2190.040922995,-2008.070215594 -gdb_116206,CCC1COCC11CC1,2.1732,1.43641,0.97127,1.5157,85.03,-0.2454,0.0799,0.3253,1307.5215,0.206654,-388.284666,-388.275526,-388.274582,-388.318961,35.055,-2159.9418263011,-2174.6481272251,-2187.689019263,-2005.465425735 -gdb_116207,CCC1COCC11CN1,2.1936,1.44454,0.97342,2.626,81.43,-0.2386,0.0675,0.3061,1283.9824,0.195411,-404.326594,-404.317609,-404.316665,-404.360715,34.165,-2037.6478523091,-2051.562236875,-2064.010132908,-1889.4396391441 -gdb_116208,CCC1COCC11CO1,2.2249,1.43991,0.97363,2.3117,77.78,-0.2459,0.072,0.3179,1268.8736,0.182474,-424.210149,-424.201205,-424.200261,-424.244435,33.526,-1976.8485052991,-1989.9000649901,-2001.7549650181,-1835.481395252 -gdb_116209,CCC1OCCC11CC1,2.3361,1.39924,1.02255,1.4602,85.76,-0.2401,0.0892,0.3292,1282.1827,0.206258,-388.290501,-388.281282,-388.280338,-388.324931,35.258,-2163.6033413161,-2178.260069029,-2191.300961067,-2009.211654465 -gdb_116210,CCC1OCCC11CN1,2.35348,1.41035,1.01633,1.0864,82.19,-0.2422,0.0748,0.317,1262.3458,0.195075,-404.33261,-404.323542,-404.322598,-404.36725,34.315,-2041.4229464531,-2055.285247772,-2067.733143805,-1893.540410459 -gdb_116211,CCC1OCCC11CO1,2.39653,1.40788,1.03341,2.2767,77.74,-0.2466,0.0754,0.322,1235.305,0.182235,-424.214255,-424.205242,-424.204298,-424.249024,33.676,-1979.4250572531,-1992.433318823,-2004.288218851,-1838.361034053 -gdb_116212,CCC1OCOC11CC1,2.43585,1.44181,1.02978,1.2767,78.4,-0.2465,0.0876,0.3341,1230.8167,0.182211,-424.215167,-424.206196,-424.205252,-424.249215,33.777,-1979.9973454611,-1993.031962409,-2004.886862437,-1838.480888272 -gdb_116213,COC1CCCC11CC1,2.15089,1.53306,1.02349,1.0842,86.05,-0.2429,0.0799,0.3228,1266.9207,0.206371,-388.283807,-388.27462,-388.273676,-388.319206,35.102,-2159.4027960701,-2174.0796040711,-2187.120496109,-2005.6191654401 -gdb_116214,COC1CCCC11CN1,2.16184,1.57478,1.02984,2.3113,82.09,-0.2335,0.0741,0.3076,1236.4274,0.195425,-404.326469,-404.317348,-404.316404,-404.360939,34.23,-2037.569413684,-2051.398457026,-2063.846353059,-1889.58020116 -gdb_116215,COC1CCCC11CO1,2.18342,1.55572,1.02064,1.9429,78.65,-0.2447,0.0671,0.3118,1229.2876,0.182346,-424.209484,-424.200539,-424.199594,-424.243757,33.588,-1976.431211814,-1989.482143996,-2001.336416515,-1835.05594415 -gdb_116216,COC1CCOC11CC1,2.30242,1.545,1.08523,2.0824,79.3,-0.2263,0.0777,0.304,1193.5435,0.182138,-424.204404,-424.195455,-424.194511,-424.238854,33.722,-1973.2434660941,-1986.29188824,-1998.146788268,-1831.979267523 -gdb_116217,COC1COCC11CC1,2.19721,1.55139,1.03875,1.2558,78.84,-0.2448,0.0741,0.3188,1218.2777,0.182541,-424.200184,-424.191227,-424.190283,-424.234666,33.454,-1970.595378114,-1983.6387801881,-1995.4936802161,-1829.351259831 -gdb_116218,COC1COCC11CN1,2.19649,1.59012,1.0312,2.4638,75.07,-0.2383,0.0647,0.303,1195.4246,0.171288,-440.241475,-440.232533,-440.231589,-440.276176,32.653,-1847.9016808891,-1860.065315345,-1871.327219368,-1713.172361044 -gdb_116219,COC1COCC11CO1,2.2281,1.57414,1.03147,1.9812,71.44,-0.2429,0.0612,0.3041,1182.7373,0.158494,-460.123704,-460.114979,-460.114035,-460.157803,31.923,-1786.2702569451,-1797.68150811,-1808.350416128,-1657.900740815 -gdb_116220,COC1OCCC11CC1,2.30888,1.57088,1.09488,0.5686,78.8,-0.2582,0.0893,0.3474,1185.5534,0.182847,-424.21539,-424.206483,-424.205539,-424.249799,33.385,-1980.1372799681,-1993.212057492,-2005.06695752,-1838.847353528 -gdb_116221,COC1OCCC11CN1,2.33873,1.57111,1.09668,1.0638,75.14,-0.2459,0.0764,0.3223,1163.3065,0.171634,-440.256142,-440.247388,-440.246444,-440.290404,32.473,-1857.1053553921,-1869.38696154,-1880.648865563,-1722.100559096 -gdb_116222,COC1OCCC11CO1,2.38809,1.55515,1.10136,1.6413,71.29,-0.2603,0.0716,0.332,1146.4656,0.158736,-460.139094,-460.130411,-460.129467,-460.173109,31.853,-1795.9276204551,-1807.365226998,-1818.034135016,-1667.505393569 -gdb_116223,OCC1CCCC11CC1,2.27705,1.36733,1.04827,1.2794,84.74,-0.2619,0.0747,0.3367,1259.5722,0.206934,-388.287416,-388.278129,-388.277184,-388.321781,35.563,-2161.6674760511,-2176.2815331521,-2189.321797681,-2007.2350011151 -gdb_116224,OCC1CCCC11CO1,2.20854,1.43972,0.97221,2.2814,78.04,-0.256,0.0736,0.3296,1254.2699,0.182881,-424.214839,-424.205918,-424.204974,-424.249085,33.91,-1979.7915225091,-1992.857514907,-2004.712414935,-1838.399312102 -gdb_116225,OCC1CCOC11CC1,2.43596,1.3779,1.05538,0.8819,78.18,-0.2324,0.0762,0.3086,1213.6801,0.182779,-424.210296,-424.201223,-424.200279,-424.24474,34.094,-1976.9407491221,-1989.911360152,-2001.76626018,-1835.6727854971 -gdb_116226,OCC1COCC11CC1,2.33572,1.40319,1.04661,1.7978,78,-0.2442,0.0755,0.3197,1216.1254,0.183099,-424.20699,-424.198023,-424.197078,-424.241029,33.833,-1974.8662043681,-1987.903331352,-1999.757603871,-1833.3440995981 -gdb_116227,OCC1COCC11CN1,2.24993,1.45025,0.98781,3.5832,74.49,-0.2397,0.0657,0.3053,1220.1762,0.171931,-440.247471,-440.238716,-440.237772,-440.281523,32.865,-1851.6642248531,-1863.9452034921,-1875.207107515,-1716.527651667 -gdb_116228,OCC1COCC11CO1,2.39474,1.40871,1.04522,2.604,70.76,-0.2545,0.0688,0.3233,1176.8335,0.158994,-460.13203,-460.123312,-460.122367,-460.165865,32.263,-1791.4948968791,-1802.910540607,-1813.578821116,-1662.959718373 -gdb_116229,OCC1OCCC11CC1,2.34351,1.45851,1.0295,2.8035,77.91,-0.2446,0.0844,0.329,1212.419,0.183592,-424.212867,-424.204188,-424.203244,-424.246737,33.453,-1978.5540747611,-1991.771924337,-2003.626824365,-1836.92592097 -gdb_116230,OCC1OCCC11CN1,2.30226,1.62185,1.08494,0.9231,74.26,-0.2372,0.0511,0.2883,1142.6976,0.172196,-440.252733,-440.244027,-440.243083,-440.286352,32.906,-1854.9661772111,-1867.2779037911,-1878.539807814,-1719.557892628 -gdb_116231,OCC1OCCC11CO1,2.45308,1.43067,1.04156,2.8412,70.43,-0.2507,0.068,0.3187,1170.7758,0.159478,-460.137105,-460.128652,-460.127708,-460.170872,31.856,-1794.6795050541,-1806.261438667,-1816.930346685,-1666.101655936 -gdb_116232,OCC1OCOC11CC1,2.59895,1.40826,1.06503,1.9434,71.19,-0.2481,0.078,0.3261,1162.7762,0.159319,-460.138511,-460.130009,-460.129065,-460.172021,32.052,-1795.5617827081,-1807.11296838,-1817.7818763981,-1666.822663777 -gdb_116233,CCC1CCOC1=NC,1.86673,1.587,0.96422,2.5859,84.99,-0.2397,0.031,0.2707,1319.206,0.194399,-404.376616,-404.366736,-404.365792,-404.412126,35.464,-2069.0371075071,-2082.3898715181,-2094.837767551,-1921.7005043431 -gdb_116234,CCC1OCOC1=NC,2.66623,1.19728,0.89346,1.2907,78.34,-0.2517,0.0242,0.276,1360.8025,0.170136,-440.301409,-440.291668,-440.290724,-440.336906,34.028,-1885.5108052951,-1897.17306006,-1908.434964083,-1751.280982614 -gdb_116235,CN=C1OCCC1CO,1.84724,1.7148,0.93338,3.6002,78.2,-0.2477,0.0189,0.2666,1270.976,0.171818,-440.306602,-440.297414,-440.29647,-440.34134,33.231,-1888.769459532,-1900.778726774,-1912.040630797,-1754.06335752 -gdb_116236,CN=C1OCOC1CO,2.76161,1.19744,0.89909,2.3922,71.03,-0.2572,0.0159,0.2732,1297.2577,0.147078,-476.22256,-476.213234,-476.21229,-476.257611,32.431,-1699.699115305,-1709.844053308,-1719.919965321,-1578.30436171 -gdb_116237,COC1CCOC1=NC,2.04949,1.57471,1.01115,1.6065,78.65,-0.2389,0.0196,0.2585,1243.9817,0.170362,-440.291078,-440.281397,-440.280453,-440.326659,33.901,-1879.0280098161,-1890.727915121,-1901.989819144,-1744.850897891 -gdb_116238,CCC1CCCC1C#C,2.09136,1.33564,0.98781,0.6011,90.42,-0.2553,0.05,0.3053,1336.6694,0.205931,-351.146094,-351.136267,-351.135323,-351.181022,36.992,-2209.662501916,-2223.9383316661,-2236.979223704,-2055.839338219 -gdb_116239,CCC1CCCC1C#N,2.10984,1.34584,0.99231,3.9271,85.21,-0.3056,0.0319,0.3375,1309.8648,0.195767,-367.255629,-367.246156,-367.245212,-367.290479,34.867,-2129.7925288871,-2143.4013165701,-2155.849212603,-1982.2977934551 -gdb_116240,CCC1CCNC1C#N,2.074,1.46894,1.0176,4.6839,82.06,-0.236,0.0339,0.2699,1255.4133,0.184069,-383.29223,-383.282863,-383.281919,-383.326884,34.555,-2004.1558144521,-2016.9419378361,-2028.796837864,-1862.9154612231 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-gdb_116245,CCC1OCCC1C#C,1.93961,1.52604,0.93323,1.1528,84.71,-0.2473,0.0471,0.2944,1311.3757,0.181964,-387.069015,-387.059491,-387.058546,-387.104412,35.382,-2024.961502856,-2037.649734836,-2049.504007355,-1884.54757898 -gdb_116246,CCC1OCCC1C#N,2.01832,1.49886,0.96953,4.0196,79.29,-0.2697,0.0271,0.2967,1269.177,0.171844,-403.177764,-403.168609,-403.167664,-403.212627,33.201,-1944.5983077531,-1956.628910301,-1967.890186815,-1810.226668038 -gdb_116247,CCC1OCOC1C#C,2.14448,1.46594,0.99969,1.1917,77.17,-0.2539,0.0332,0.2871,1238.1589,0.157712,-422.991435,-422.982032,-422.981088,-423.026451,33.804,-1839.9461217871,-1850.932549359,-1861.601457377,-1712.408055082 -gdb_116248,CCC1OCOC1C#N,2.15481,1.48457,1.00451,3.9324,72.09,-0.2792,0.0131,0.2923,1210.5576,0.147486,-439.097663,-439.088675,-439.087731,-439.132132,31.773,-1758.0009764951,-1768.358640049,-1778.434552062,-1636.497036334 -gdb_116249,CCN1CCCC1C#N,2.35077,1.24488,0.98441,4.6522,82.71,-0.2312,0.0278,0.259,1303.7156,0.183904,-383.284572,-383.275235,-383.274291,-383.319896,34.096,-1999.3503505301,-2012.1552991841,-2024.010199212,-1858.5304283311 -gdb_116250,CNC1CCNC1C#N,1.96877,1.53788,0.98071,4.6971,79.11,-0.2264,0.0329,0.2594,1255.6706,0.172814,-399.328532,-399.319249,-399.318305,-399.363111,33.916,-1878.331474826,-1890.2811287131,-1901.543032736,-1743.421432389 -gdb_116251,CNC1CCOC1C#N,2.12101,1.46346,1.01889,4.27,75.29,-0.2342,0.0189,0.2531,1221.5578,0.160179,-419.208715,-419.1995,-419.198556,-419.243484,32.819,-1815.416167468,-1826.519939223,-1837.188847241,-1687.362915874 -gdb_116252,CNC1COCC1C#N,1.95656,1.55911,0.97404,2.9995,75.43,-0.2303,0.0226,0.2528,1237.5395,0.160511,-419.207809,-419.198672,-419.197728,-419.242871,32.629,-1814.847644314,-1826.000361771,-1836.669269789,-1686.978252857 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-gdb_116261,COC1OCCC1C#N,2.17395,1.55036,1.03097,3.8232,72.45,-0.2764,0.0325,0.3089,1175.5777,0.148101,-439.101711,-439.092761,-439.091817,-439.136062,31.55,-1760.5411329271,-1770.922641823,-1780.998553836,-1638.963146704 -gdb_116262,OCC1CCCC1C#C,2.10953,1.35517,0.99446,0.7622,83.27,-0.255,0.0485,0.3036,1275.6775,0.182541,-387.066935,-387.057333,-387.056388,-387.10173,35.698,-2023.6562841361,-2036.2955704141,-2048.149842933,-1882.864599842 -gdb_116263,OCC1CCCC1C#N,2.06407,1.39307,0.98596,2.9142,78.25,-0.2732,0.0306,0.3038,1255.907,0.172142,-403.176362,-403.167001,-403.166057,-403.212077,33.657,-1943.718540135,-1955.6198758291,-1966.881779852,-1809.8815380881 -gdb_116264,OCC1CCNC1C#N,2.23102,1.54029,1.07636,4.2835,74.17,-0.2538,0.0138,0.2677,1152.9381,0.161351,-419.213345,-419.204452,-419.203508,-419.24794,32.729,-1818.321534138,-1829.6273637911,-1840.296271809,-1690.159095978 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-gdb_116289,CCC1CCCC1CC,2.04651,1.16761,0.80664,0.0759,95.81,-0.2924,0.0801,0.3725,1574.2529,0.253368,-353.584994,-353.574578,-353.573634,-353.620919,39.485,-2484.390962188,-2501.8514001131,-2517.264276171,-2304.4515014201 -gdb_116290,CCC1CCCC1CO,2.25109,1.1251,0.84996,1.2956,88.17,-0.2612,0.0767,0.338,1483.819,0.22985,-389.50685,-389.496535,-389.49559,-389.542531,38.309,-2299.0216660431,-2314.7677493801,-2328.994005919,-2132.0440311791 -gdb_116291,CCC1CCCC1OC,2.13424,1.24313,0.89657,1.0063,89.08,-0.2453,0.0769,0.3221,1448.3547,0.229187,-389.505157,-389.494737,-389.493793,-389.541788,37.942,-2297.9592933061,-2313.6394881981,-2327.866372246,-2131.5777919921 -gdb_116292,CCC1CCOC1CC,2.23421,1.1719,0.84211,1.2526,89.09,-0.2446,0.0816,0.3262,1500.9317,0.229432,-389.510604,-389.500364,-389.49942,-389.546566,37.876,-2301.3773348291,-2317.1704813411,-2331.397365389,-2134.576029994 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-gdb_116297,CCC1COCC1OC,2.15523,1.27722,0.89695,1.9205,82.25,-0.2394,0.0769,0.3163,1401.8168,0.205178,-425.423346,-425.413187,-425.412243,-425.459283,36.328,-2110.2889216581,-2124.355163402,-2137.39605544,-1956.5868671981 -gdb_116298,CCC1OCCC1CO,2.35047,1.16667,0.86534,1.0215,81.82,-0.2444,0.0764,0.3209,1423.1448,0.205977,-425.432666,-425.42262,-425.421675,-425.468167,36.654,-2116.1373055381,-2130.274455799,-2143.314720328,-1962.161657154 -gdb_116299,CCC1OCCC1OC,2.18508,1.29636,0.88301,2.2271,82.79,-0.2425,0.0807,0.3232,1409.3643,0.205236,-425.427704,-425.417685,-425.416741,-425.463457,36.285,-2113.0236058801,-2127.177698884,-2140.218590922,-1959.206089764 -gdb_116300,CCC1OCOC1CC,2.45108,1.17224,0.86756,1.202,82.18,-0.2496,0.0876,0.3372,1435.6177,0.205357,-425.439823,-425.42982,-425.428875,-425.475237,36.344,-2120.628387451,-2134.792520599,-2147.832785128,-1966.598145784 -gdb_116301,CCC1OCOC1CO,2.54463,1.17507,0.88071,1.9487,74.58,-0.2516,0.0782,0.3298,1365.4357,0.182571,-461.362244,-461.35274,-461.351796,-461.396995,34.623,-1935.6136338911,-1948.313161033,-1960.168061061,-1794.282291857 -gdb_116302,COC1CCCC1CO,2.08504,1.28391,0.88238,1.4152,82.07,-0.247,0.081,0.328,1396.7404,0.205734,-425.426325,-425.416214,-425.41527,-425.462301,36.7,-2112.1582709691,-2126.2546331451,-2139.295525183,-1958.4806893601 -gdb_116303,COC1CCCC1OC,2.16746,1.32415,0.94502,1.3547,82.56,-0.2393,0.0751,0.3144,1362.4786,0.205175,-425.416878,-425.406714,-425.40577,-425.452758,36.336,-2106.2301934461,-2120.2932976451,-2133.334189683,-1952.4923709731 -gdb_116304,COC1CCOC1CO,2.33349,1.29177,0.92982,3.6301,74.98,-0.2428,0.071,0.3138,1312.1803,0.182305,-461.350769,-461.341188,-461.340244,-461.385922,34.719,-1928.4129681161,-1941.0641770651,-1952.919077093,-1787.3338847 -gdb_116305,COC1CCOC1OC,2.37546,1.31533,0.95977,1.3639,75.6,-0.2509,0.0809,0.3317,1308.0073,0.181559,-461.348755,-461.338887,-461.337942,-461.384289,34.613,-1927.1491649901,-1939.6202788561,-1951.4745513751,-1786.309162503 -gdb_116306,COC1COCC1CO,2.16377,1.29803,0.89782,2.8182,75.1,-0.2406,0.0764,0.3171,1341.0595,0.181828,-461.344239,-461.334312,-461.333368,-461.380148,35.027,-1924.3153343461,-1936.749425181,-1948.604325209,-1783.710647734 -gdb_116307,COC1COCC1OC,2.16689,1.36821,0.94226,1.5068,75.85,-0.2424,0.0735,0.316,1319.2413,0.181101,-461.332462,-461.322543,-461.321599,-461.368074,34.729,-1916.9251608531,-1929.36427176,-1941.2191717881,-1776.134104068 -gdb_116308,COC1OCCC1CO,2.36022,1.25282,0.91561,1.1896,75.01,-0.256,0.0785,0.3345,1328.2791,0.182294,-461.35975,-461.349952,-461.349007,-461.394927,34.944,-1934.0486264451,-1946.563665941,-1958.41793846,-1792.984603245 -gdb_116309,OCC1CCCC1CO,2.15871,1.17163,0.82837,2.331,81.46,-0.2621,0.076,0.3381,1436.1867,0.206426,-425.427782,-425.417778,-425.416834,-425.463296,36.984,-2113.072551582,-2127.236057221,-2140.276949259,-1959.1050608151 -gdb_116310,OCC1CCOC1CO,2.39741,1.17205,0.87056,2.014,74.32,-0.2537,0.072,0.3257,1358.2314,0.183102,-461.354807,-461.345187,-461.344243,-461.389956,35.016,-1930.9468494581,-1943.573585556,-1955.428485584,-1789.8652560061 -gdb_116311,OCC1COCC1CO,2.21801,1.19319,0.83217,3.8223,74.3,-0.2425,0.0692,0.3117,1386.3388,0.182719,-461.346981,-461.337233,-461.336289,-461.382466,35.23,-1926.0359640241,-1938.5823789701,-1950.4372789981,-1785.1652135961 -gdb_116312,OCC1OCOC1CO,2.57453,1.17937,0.88046,1.4518,67.23,-0.2584,0.0774,0.3358,1306.2808,0.159381,-497.283069,-497.273904,-497.272959,-497.317627,33.149,-1749.5973759671,-1760.731895663,-1771.400176172,-1621.2598627961 -gdb_116313,CCC1CCCC2CC12,2.75804,1.20032,0.93149,0.1519,91.98,-0.2578,0.0804,0.3382,1381.545,0.231557,-352.369416,-352.360357,-352.359413,-352.403059,35.981,-2349.4564469,-2365.9913090501,-2380.218193098,-2181.455972366 -gdb_116314,CCC1CCCC2OC12,2.90846,1.21474,0.95107,1.678,85.07,-0.256,0.084,0.34,1328.8006,0.207538,-388.300458,-388.291642,-388.290698,-388.333977,34.323,-2169.8514484291,-2184.7610622691,-2197.801954307,-2014.8881008791 -gdb_116315,CCC1CCOC2CC12,2.89812,1.21489,0.95054,1.4462,85.23,-0.237,0.082,0.319,1322.0887,0.207256,-388.286846,-388.27802,-388.277076,-388.320337,34.552,-2161.3097959211,-2176.2131346711,-2189.254026709,-2006.3288781191 -gdb_116316,CCC1COCC2CC12,2.81223,1.24299,0.95813,1.29,84.84,-0.2424,0.0772,0.3197,1317.6182,0.207768,-388.285711,-388.276931,-388.275987,-388.319169,34.303,-2160.597573206,-2175.52977737,-2188.570669408,-2005.595947607 -gdb_116317,CCC1COCC2CN12,2.93534,1.29824,1.01492,1.2906,81.72,-0.2171,0.0776,0.2947,1250.2007,0.195671,-404.320719,-404.312045,-404.311101,-404.354062,33.529,-2033.9612369341,-2048.0707767991,-2060.518672832,-1885.264821767 -gdb_116318,CCC1COCC2NC12,2.90557,1.25326,0.9712,1.98,81.74,-0.239,0.0683,0.3073,1287.8806,0.196486,-404.330745,-404.322109,-404.321164,-404.364098,33.459,-2040.252642168,-2054.3860273751,-2066.833295899,-1891.562502091 -gdb_116319,CCC1COCC2OC12,2.97014,1.25723,0.97874,1.0779,78.03,-0.2493,0.0821,0.3314,1265.4245,0.183595,-424.215288,-424.206722,-424.205777,-424.248647,32.734,-1980.0732740501,-1993.3620321431,-2005.2163046621,-1838.12446316 -gdb_116320,CCC1OCCC2CC12,2.90477,1.27638,0.99088,1.2121,85.46,-0.2437,0.0819,0.3256,1292.9689,0.207573,-388.293826,-388.28504,-388.284096,-388.327223,34.371,-2165.6898087411,-2180.618247851,-2193.659139889,-2010.649905093 -gdb_116321,CCC1OCCC2NC12,2.93427,1.29674,1.00079,2.4375,82.39,-0.2394,0.0704,0.3097,1266.1432,0.196175,-404.33567,-404.327041,-404.326097,-404.368943,33.522,-2043.3431239931,-2057.480901763,-2069.928797796,-1894.602783196 -gdb_116322,CCC1OCCC2OC12,2.98948,1.30359,1.00924,2.1974,78.6,-0.2538,0.0838,0.3376,1243.0064,0.18333,-424.220216,-424.211664,-424.210719,-424.253478,32.781,-1983.1656384021,-1996.463181621,-2008.31745414,-1841.155959139 -gdb_116323,CCC1OCCN2CC12,3.0179,1.28206,1.00382,0.4866,82.19,-0.2184,0.0877,0.3061,1261.979,0.19573,-404.326159,-404.317501,-404.316557,-404.359499,33.458,-2037.3748858941,-2051.494465903,-2063.942361936,-1888.6765882001 -gdb_116324,CCC1OCOC2CC12,3.05864,1.28852,1.0098,1.7668,78.28,-0.248,0.0834,0.3314,1237.3361,0.183595,-424.216713,-424.208241,-424.207296,-424.249849,32.752,-1980.9674743751,-1994.315218314,-2006.169490833,-1838.878728978 -gdb_116325,COC1CCCC2CC12,2.83997,1.26659,0.97579,1.1287,85.64,-0.2421,0.0784,0.3205,1298.7346,0.2077,-388.285277,-388.276442,-388.275498,-388.318848,34.318,-2160.3252343001,-2175.2229254691,-2188.263817507,-2005.3945172181 -gdb_116326,COC1CCCC2NC12,2.95197,1.26474,0.98369,1.6489,82.42,-0.2371,0.0734,0.3105,1274.9528,0.1964,-404.329432,-404.320761,-404.319817,-404.362853,33.439,-2039.4287228511,-2053.540145243,-2065.988041276,-1890.7812533861 -gdb_116327,COC1CCCC2OC12,3.01688,1.26733,0.99037,2.6705,78.61,-0.2505,0.0785,0.329,1253.7226,0.183559,-424.214007,-424.205417,-424.204473,-424.247413,32.696,-1979.2694350211,-1992.5431328981,-2004.398032926,-1837.350117054 -gdb_116328,COC1CCCN2CC12,2.93989,1.28085,0.99251,1.9394,82.39,-0.2178,0.0792,0.297,1264.0113,0.195761,-404.317479,-404.308751,-404.307807,-404.35103,33.465,-2031.9281077741,-2046.003762153,-2058.451658186,-1883.362214479 -gdb_116329,COC1CCOC2CC12,2.98772,1.28487,0.99731,1.7352,78.91,-0.2409,0.0802,0.321,1238.9006,0.183414,-424.201982,-424.193402,-424.192457,-424.23534,32.861,-1971.723639296,-1985.0036122631,-1996.857884782,-1829.774200897 -gdb_116330,COC1COCC2CC12,2.9,1.3095,1.00276,0.4357,78.47,-0.2357,0.0753,0.311,1237.6949,0.183833,-424.200244,-424.191634,-424.19069,-424.233762,32.701,-1970.6330286541,-1983.8941763511,-1995.749076379,-1828.783991695 -gdb_116331,COC1COCC2NC12,3.02383,1.30495,1.01015,1.6104,75.36,-0.2358,0.0681,0.3039,1215.0489,0.172429,-440.243592,-440.235124,-440.23418,-440.276977,31.895,-1849.2301174421,-1861.691191164,-1872.953095187,-1713.674995753 -gdb_116332,COC1COCC2OC12,3.09323,1.30656,1.01677,1.6767,71.61,-0.2447,0.075,0.3197,1194.4329,0.159493,-460.127328,-460.118922,-460.117978,-460.16074,31.184,-1788.5443495611,-1800.155776097,-1810.8246841151,-1659.743734748 -gdb_116333,COC1OCCC2CC12,2.40939,1.62089,1.2429,0.4682,78.02,-0.2498,0.0823,0.3321,1107.7609,0.183903,-424.210144,-424.201602,-424.200657,-424.243307,32.719,-1976.8453677541,-1990.149186063,-2002.003458582,-1834.7735651 -gdb_116334,COC1OCCC2NC12,2.46685,1.60913,1.24152,1.4367,74.75,-0.2412,0.0694,0.3106,1091.4264,0.172385,-440.246639,-440.238203,-440.237259,-440.279812,31.886,-1851.1421373651,-1863.623291375,-1874.885195398,-1715.453983768 -gdb_116335,COC1OCCC2OC12,2.48263,1.62359,1.25268,1.6463,70.71,-0.2579,0.075,0.3329,1069.4389,0.159545,-460.12983,-460.121447,-460.120502,-460.163066,31.174,-1790.1143770791,-1801.740236322,-1812.408516831,-1661.203320682 -gdb_116336,COC1OCCN2CC12,2.51803,1.61773,1.25504,1.0977,74.94,-0.2304,0.0878,0.3182,1080.6287,0.172181,-440.244457,-440.236112,-440.235168,-440.277393,31.725,-1849.7729127271,-1862.311170056,-1873.573074079,-1713.936039497 -gdb_116337,OCC1CCCC2CC12,2.78853,1.21955,0.94184,1.1663,84.72,-0.2588,0.0786,0.3375,1313.5657,0.208208,-388.291411,-388.282603,-388.281659,-388.324769,34.674,-2164.174374506,-2179.089008418,-2192.129900456,-2009.109998007 -gdb_116338,OCC1CCCC2CN12,2.67373,1.40053,1.10798,1.1817,81.09,-0.2218,0.0772,0.2989,1181.8034,0.196586,-404.327028,-404.318468,-404.317524,-404.360091,33.695,-2037.9201912151,-2052.1012671061,-2064.549163139,-1889.0480735281 -gdb_116339,OCC1CCCC2OC12,2.94184,1.23222,0.96025,0.7878,77.84,-0.2586,0.0765,0.3351,1262.6938,0.1841,-424.222105,-424.213515,-424.212571,-424.255404,33.051,-1984.3510029031,-1997.6247007801,-2009.479600808,-1842.3645414731 -gdb_116340,OCC1CCCN2CC12,2.89311,1.22903,0.95583,1.8514,81.54,-0.2152,0.0758,0.291,1279.9067,0.196291,-404.324447,-404.315751,-404.314807,-404.357785,33.798,-2036.3005904861,-2050.396325153,-2062.844221186,-1887.601037774 -gdb_116341,OCC1CCOC2CC12,2.93451,1.2337,0.96113,1.9799,78.02,-0.2374,0.0756,0.3129,1254.6439,0.183869,-424.208673,-424.200086,-424.199142,-424.24191,33.26,-1975.922302015,-1989.1978824191,-2001.052782447,-1833.896935027 -gdb_116342,OCC1COCC2CC12,2.84014,1.26769,0.97132,2.5517,77.63,-0.2417,0.0735,0.3152,1248.4753,0.184414,-424.207514,-424.199001,-424.198057,-424.240658,32.975,-1975.1950190841,-1988.5170351541,-2000.371935182,-1833.111293759 -gdb_116343,OCC1COCC2CN12,2.7287,1.44405,1.14033,1.3086,74.04,-0.2214,0.0686,0.29,1122.3162,0.172594,-440.241372,-440.233046,-440.232102,-440.274305,32.11,-1847.8370474621,-1860.387227462,-1871.649131485,-1711.9982917051 -gdb_116344,OCC1COCC2NC12,2.93209,1.27716,0.98354,2.9099,74.52,-0.2391,0.0673,0.3063,1220.0668,0.173059,-440.252293,-440.243891,-440.242947,-440.285419,32.168,-1854.6900732511,-1867.1925625671,-1878.45446659,-1718.972426731 -gdb_116345,OCC1COCC2OC12,2.99921,1.28125,0.99129,1.5476,70.84,-0.2487,0.0683,0.317,1197.7099,0.160147,-460.136737,-460.128411,-460.127467,-460.169854,31.443,-1794.4485817421,-1806.110208998,-1816.779117016,-1665.462851774 -gdb_116346,OCC1OCCC2CC12,2.92535,1.30111,1.00415,2.6272,77.87,-0.2509,0.0761,0.327,1224.0301,0.184776,-424.216902,-424.2086,-424.207656,-424.249762,32.677,-1981.0860735761,-1994.540494045,-2006.395394073,-1838.824135695 -gdb_116347,OCC1OCCC2NC12,2.9574,1.32041,1.01387,3.4759,74.77,-0.2403,0.0653,0.3056,1198.1235,0.173323,-440.25862,-440.250445,-440.249501,-440.291416,31.872,-1858.6603226941,-1871.305256553,-1882.567160576,-1722.7355982041 -gdb_116348,OCC1OCCC2OC12,3.01506,1.32654,1.02196,3.17,71.04,-0.2572,0.0782,0.3355,1175.6823,0.160441,-460.142662,-460.134558,-460.133613,-460.175455,31.143,-1798.1665725671,-1809.9675068211,-1820.6357873301,-1668.977529683 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-gdb_117129,CCCC(=O)N(C)C=N,4.17973,0.76713,0.65871,1.9393,83.96,-0.2471,-0.0117,0.2354,1730.5864,0.181285,-420.451636,-420.440978,-420.440034,-420.488378,37.159,-1967.508661343,-1979.484043099,-1991.3389431271,-1827.3225232341 -gdb_117130,CCCC(=O)N(C)C=O,4.1979,0.76206,0.65541,3.7965,78.31,-0.255,-0.0279,0.227,1709.8164,0.168799,-440.349412,-440.338934,-440.33799,-440.385835,36.268,-1915.633119822,-1926.832900454,-1938.094804477,-1781.984370475 -gdb_117131,CCNC(=O)C(C)C=O,2.42174,1.04995,0.78782,1.4394,78.47,-0.2489,-0.0439,0.205,1503.3382,0.168216,-440.338566,-440.327847,-440.326902,-440.37595,36.89,-1908.8271572081,-1919.875708171,-1931.136984685,-1775.78144401 -gdb_117132,CCNC(=O)C(O)C=O,3.41717,0.85851,0.76653,2.0194,71.45,-0.2515,-0.0453,0.2062,1519.0494,0.145599,-476.268282,-476.25835,-476.257406,-476.304764,34.66,-1728.3900818031,-1738.154749352,-1748.230661365,-1607.893293587 -gdb_117133,CCNC(=O)N(C)C=N,3.82742,0.86176,0.75941,3.0029,81.24,-0.2392,0.0122,0.2515,1552.5208,0.170706,-436.514303,-436.503874,-436.502929,-436.550549,36.647,-1858.228596502,-1869.458497566,-1880.71977408,-1724.108587896 -gdb_117134,CCNC(=O)N(C)C=O,3.86878,0.8538,0.75358,4.9478,75.73,-0.254,-0.0038,0.2502,1534.986,0.158254,-456.413184,-456.402907,-456.401963,-456.449391,35.714,-1807.046452426,-1817.483182114,-1828.152090132,-1679.639535102 -gdb_117135,CCOC(=N)C(C)C=O,2.46227,0.90284,0.85686,2.4304,78.31,-0.2495,-0.0316,0.2179,1509.2092,0.167962,-440.308811,-440.298109,-440.297165,-440.346042,36.753,-1890.155626913,-1901.2148455291,-1912.476749552,-1757.0139048381 -gdb_117136,CCOC(=N)C(O)C=O,3.03974,0.90698,0.75826,2.4077,71.31,-0.2683,-0.0478,0.2205,1514.3895,0.144987,-476.2396,-476.229701,-476.228757,-476.275449,34.643,-1710.391868665,-1720.177244011,-1730.253156024,-1589.497867252 -gdb_117137,CCOC(=N)N(C)C=O,3.84969,0.85786,0.72518,2.8269,76.32,-0.2549,-0.0092,0.2456,1560.0308,0.157726,-456.381499,-456.371263,-456.370319,-456.417554,35.39,-1787.163829761,-1797.626287318,-1808.295195336,-1659.6615310691 -gdb_117138,CCOC(=O)C(C)C=O,2.95425,0.82005,0.76063,2.8346,74.36,-0.254,-0.0345,0.2195,1600.5747,0.15562,-460.213419,-460.202766,-460.201822,-460.251281,35.846,-1842.5672268801,-1852.768640693,-1863.437548711,-1716.559027117 -gdb_117139,CCOC(=O)C(O)C=O,3.11667,0.89382,0.76517,3.927,67.43,-0.2724,-0.0512,0.2213,1500.8976,0.132255,-496.137358,-496.127349,-496.126405,-496.173784,34.104,-1658.5050319821,-1667.332828594,-1676.815744602,-1544.710667395 -gdb_117140,CCOC(=O)N(C)C=N,4.09589,0.8628,0.72233,2.0556,77.42,-0.2464,0.0034,0.2498,1567.7494,0.158093,-456.396327,-456.385973,-456.385029,-456.433048,35.282,-1796.468533213,-1806.856944708,-1817.525852726,-1669.384155515 -gdb_117141,CCOC(=O)N(C)C=O,4.10686,0.85788,0.71923,4.1023,71.99,-0.2655,-0.0136,0.2519,1546.3062,0.145675,-476.294779,-476.284634,-476.28369,-476.33123,34.334,-1745.0171877761,-1754.648195908,-1764.724107921,-1624.5009467811 -gdb_117142,CN(C=N)C(=O)CCO,4.27804,0.76665,0.65811,1.1183,76.59,-0.2492,-0.0144,0.2347,1658.1498,0.157855,-456.371887,-456.361433,-456.360488,-456.408522,35.896,-1781.132213253,-1791.457873848,-1802.126154357,-1653.993869781 -gdb_117143,CN(C=O)C(=N)CCO,4.1338,0.75984,0.65122,4.7073,75.43,-0.2466,-0.0155,0.2311,1658.3801,0.157935,-456.363549,-456.353215,-456.352271,-456.400377,35.783,-1775.900043211,-1786.301004886,-1796.969912904,-1648.882808976 -gdb_117144,CN(C=O)C(=O)CCO,4.29569,0.76143,0.65468,3.1442,71.02,-0.2577,-0.0309,0.2269,1637.6027,0.145357,-476.269483,-476.259221,-476.258277,-476.305715,35.001,-1729.143720112,-1738.701309691,-1748.777221704,-1608.4900546461 -gdb_117145,CN(C=O)C(=N)COC,3.10496,0.887,0.69905,0.7598,77.23,-0.2594,-0.0217,0.2376,1590.5922,0.157554,-456.349067,-456.33891,-456.337966,-456.385092,35.171,-1766.812457873,-1777.324488641,-1787.993396659,-1639.2913339111 -gdb_117146,COCC(=O)C(C)C=O,2.51876,0.9062,0.82231,3.7391,74.17,-0.2414,-0.0359,0.2055,1503.1671,0.154667,-460.173093,-460.162205,-460.161261,-460.211097,36.153,-1817.2622989461,-1827.316248144,-1837.985156162,-1691.343205461 -gdb_117147,COCC(=O)C(O)C=O,2.38755,1.07497,0.84749,4.8924,67.71,-0.2526,-0.0536,0.199,1382.6709,0.13143,-496.098507,-496.08836,-496.087416,-496.134809,34.392,-1634.1256798231,-1642.866880193,-1652.349796201,-1520.2535041201 -gdb_117148,CN(C=N)C(=O)COC,4.34773,0.801,0.68515,2.9176,77.66,-0.2496,-0.0137,0.236,1628.9172,0.157164,-456.356408,-456.345924,-456.34498,-456.393419,35.43,-1771.419001442,-1781.725836767,-1792.394744785,-1644.5166013541 -gdb_117149,CN(C=O)C(=O)COC,4.36927,0.79534,0.68153,4.5921,72.14,-0.2581,-0.0302,0.2279,1608.4641,0.144692,-476.253959,-476.243684,-476.24274,-476.290329,34.537,-1719.4022703961,-1728.951702358,-1739.0276143711,-1598.835201172 -gdb_117150,OCCC(=O)C(O)C=O,3.11185,0.80772,0.69713,4.0496,67.28,-0.2575,-0.0537,0.2038,1578.1856,0.131464,-496.107792,-496.097528,-496.096583,-496.144842,34.831,-1639.9521008881,-1648.619882705,-1658.102171204,-1526.549301917 -gdb_117151,CC(CO)C(=O)CCO,3.87405,0.66216,0.62987,0.2553,75.54,-0.2427,-0.0126,0.2301,1821.3228,0.178904,-461.371822,-461.36041,-461.359466,-461.409852,39.143,-1941.6239150931,-1953.1261550631,-1964.981055091,-1802.3501750701 -gdb_117152,CCC(C)C(=O)CCO,3.62356,0.655,0.64311,1.0506,82.77,-0.2395,-0.0095,0.23,1889.001,0.202315,-425.449915,-425.438264,-425.43732,-425.488607,40.401,-2126.961208279,-2140.0912065951,-2153.132098633,-1974.9879411141 -gdb_117153,CCC(C)C(=O)COC,3.02719,0.74532,0.67478,3.4292,84.12,-0.2388,-0.0082,0.2306,1815.3993,0.201924,-425.436362,-425.424841,-425.423897,-425.474374,39.829,-2118.456578802,-2131.6681532881,-2144.7090453261,-1966.0566055171 -gdb_117154,CCC(O)C(=O)CCO,3.03261,0.75693,0.63156,2.1262,76.29,-0.2648,-0.0267,0.238,1783.5275,0.179269,-461.38022,-461.369231,-461.368287,-461.417387,38.537,-1946.8937356751,-1958.6614119521,-1970.5163119801,-1807.078455385 -gdb_117155,CCC(O)C(=O)COC,2.37554,1.04248,0.82763,2.0751,76.33,-0.2494,-0.0401,0.2093,1477.5839,0.179232,-461.365249,-461.354321,-461.353377,-461.402338,38.054,-1937.4992984361,-1949.3052527621,-1961.1601527901,-1797.6350724441 -gdb_117156,CCCC(=O)C(C)CC,3.53316,0.65615,0.64689,2.3163,90.14,-0.2355,-0.0058,0.2297,1962.3019,0.225704,-389.529884,-389.517998,-389.517054,-389.568887,41.673,-2313.475708349,-2328.235975047,-2342.462859095,-2148.5826583831 -gdb_117157,CCCC(=O)C(C)CO,3.776,0.66299,0.63374,1.2131,82.88,-0.2388,-0.0089,0.2299,1894.9371,0.20231,-425.451869,-425.44024,-425.439296,-425.490013,40.418,-2128.1873608651,-2141.3311643791,-2154.3720564171,-1975.870218768 -gdb_117158,CCCC(=O)C(C)OC,2.57521,0.85547,0.67411,2.5115,83.59,-0.2393,-0.0101,0.2292,1764.4257,0.201633,-425.445264,-425.43372,-425.432775,-425.483463,40.089,-2124.0426639201,-2137.239805699,-2150.280070228,-1971.760034818 -gdb_117159,CCCC(=O)C(O)CC,2.98227,0.75791,0.6328,2.8225,83.54,-0.2614,-0.0232,0.2382,1855.6198,0.202671,-425.460415,-425.449185,-425.448241,-425.497968,39.801,-2133.5500527791,-2146.944232384,-2159.9851244221,-1980.862052863 -gdb_117160,CCCC(=O)C(O)CO,3.1874,0.74577,0.63368,2.4942,76.21,-0.258,-0.0317,0.2262,1793.5018,0.179745,-461.38346,-461.372701,-461.371756,-461.420687,38.002,-1948.9268648351,-1960.838868182,-1972.6931407011,-1809.149235085 -gdb_117161,CCCC(=O)N(C)CC,3.35595,0.78034,0.67942,3.2392,88.04,-0.2309,0.0378,0.2687,1791.8871,0.215212,-405.591136,-405.579452,-405.578508,-405.629528,40.464,-2203.3077182731,-2217.3055615361,-2230.939449579,-2044.408634275 -gdb_117162,CCN(C)C(=O)CCO,3.41153,0.77996,0.67891,2.0658,80.63,-0.2333,0.0348,0.2682,1718.3845,0.1919,-441.511838,-441.500407,-441.499463,-441.549875,39.173,-2017.2142767421,-2029.593146785,-2042.041042818,-1871.207365149 -gdb_117163,CCN(C)C(=O)COC,3.44418,0.81567,0.71312,4.2575,81.53,-0.2326,0.0343,0.2669,1683.8145,0.191331,-441.49579,-441.484453,-441.483509,-441.533577,38.604,-2007.14401231,-2019.581868199,-2032.0297642321,-1860.980223467 -gdb_117164,CCNC(=O)C(C)CC,3.35827,0.73202,0.70397,3.2603,87.94,-0.2374,0.0388,0.2762,1807.0726,0.21553,-405.59996,-405.588294,-405.58735,-405.639118,40.88,-2208.844857689,-2222.8539961141,-2236.487884157,-2050.426445585 -gdb_117165,CCNC(=O)C(C)CO,3.65284,0.72416,0.70199,2.3644,80.59,-0.24,0.0346,0.2746,1740.0374,0.192064,-441.521998,-441.510514,-441.50957,-441.561128,39.643,-2023.589768182,-2035.935380248,-2048.383276281,-1878.268723926 -gdb_117166,CCNC(=O)C(C)OC,2.54616,0.93981,0.73926,3.2416,81.24,-0.2371,0.0373,0.2744,1631.6348,0.191852,-441.518502,-441.507241,-441.506296,-441.556577,39.018,-2021.3959967181,-2033.881543291,-2046.328811815,-1875.412930467 -gdb_117167,CCNC(=O)C(O)CC,2.78155,0.85398,0.71055,4.0979,80.68,-0.2531,0.0232,0.2763,1685.9845,0.192391,-441.530482,-441.519439,-441.518495,-441.568393,39.025,-2028.9135545381,-2041.535898073,-2053.983794106,-1882.827576811 -gdb_117168,CCNC(=O)C(O)CO,2.18495,1.12165,0.82452,3.4428,72.75,-0.2509,0.0224,0.2732,1442.0338,0.169802,-477.455874,-477.445507,-477.444562,-477.492562,37.014,-1845.763130217,-1857.031936839,-1868.293213353,-1712.024647083 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-gdb_117177,CCOC(=O)C(C)NC,3.80828,0.80392,0.75484,1.7356,80.05,-0.2148,0.0169,0.2317,1644.524,0.191951,-441.51494,-441.503842,-441.502898,-441.55217,38.817,-2019.1608096601,-2031.7486402001,-2044.196536233,-1872.647498304 -gdb_117178,CCOC(=O)C(C)OC,2.40684,1.04758,0.79217,2.6876,77.03,-0.2473,0.0074,0.2547,1523.2792,0.178954,-461.391278,-461.380154,-461.37921,-461.428974,38.052,-1953.8327301971,-1965.5156927591,-1977.3705927871,-1814.349402168 -gdb_117179,CCOC(=O)C(N)CO,2.95148,0.84111,0.70133,2.6238,73.09,-0.2515,0.0065,0.258,1645.2538,0.169646,-477.451161,-477.440554,-477.43961,-477.48812,37.012,-1842.8056803001,-1853.923884762,-1865.185788785,-1709.237252105 -gdb_117180,CCOC(=O)C(O)CC,2.82498,0.86407,0.69992,2.9733,76.76,-0.2641,0.0061,0.2702,1678.8868,0.179709,-461.408653,-461.397771,-461.396827,-461.445813,38.001,-1964.7356990721,-1976.570518812,-1988.42541884,-1824.916026219 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-gdb_117305,CCOC(=N)NC(=O)N,2.82237,0.99046,0.76735,3.401,72.31,-0.2466,0.0198,0.2664,1487.9654,0.14688,-472.453589,-472.443483,-472.442538,-472.489928,35.578,-1683.7967822271,-1693.451635701,-1703.526920205,-1562.8500700581 -gdb_117306,CCOC(=O)CC(=O)C,4.02079,0.79415,0.72356,2.5251,74.32,-0.2498,-0.0223,0.2275,1613.0069,0.155823,-460.224761,-460.214311,-460.213367,-460.262438,35.696,-1849.6844339581,-1860.0132320981,-1870.6821401161,-1723.56014503 -gdb_117307,CCOC(=O)CC(=O)N,4.55397,0.76965,0.69938,3.5799,70.55,-0.2468,-0.0032,0.2436,1611.4033,0.146165,-476.300645,-476.290744,-476.289799,-476.337049,34.739,-1748.6981555701,-1758.482275898,-1768.557560402,-1628.152421652 -gdb_117308,CCOC(=O)NC(=N)C,4.3356,0.7516,0.64833,4.4054,76.72,-0.2465,0.0082,0.2547,1747.7509,0.157407,-456.398112,-456.387561,-456.386617,-456.435719,35.944,-1797.5886367781,-1807.853429,-1818.522337018,-1671.060232054 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-gdb_117321,COCC(=O)NC(=N)N,2.67919,1.0487,0.81086,1.4502,72.32,-0.2307,-0.0054,0.2253,1415.3372,0.14741,-472.44038,-472.430593,-472.429648,-472.475766,34.928,-1675.5080158461,-1685.363044691,-1695.438329195,-1553.9632876001 -gdb_117322,COCC(=O)NC(=O)N,2.63924,1.03235,0.79706,5.9502,67.22,-0.242,-0.0077,0.2343,1416.2973,0.134643,-492.332507,-492.322556,-492.321612,-492.368695,34.403,-1620.0876759841,-1628.951240609,-1638.434156617,-1505.7837740891 -gdb_117323,COCC(=O)OC(C)=N,4.75648,0.72956,0.68809,2.4358,71.81,-0.2684,-0.0101,0.2583,1679.5408,0.143806,-476.242046,-476.231609,-476.230665,-476.279229,34.917,-1711.9267556791,-1721.374531183,-1731.450443196,-1591.869851272 -gdb_117324,C(CO)C(=O)NC(=N)N,4.97298,0.68524,0.60777,2.7982,72.52,-0.2275,-0.0076,0.2199,1761.5017,0.14697,-472.445081,-472.434887,-472.433943,-472.481642,35.994,-1678.457935655,-1688.057568337,-1698.13348035,-1557.650530484 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-gdb_117345,CCOC(=O)CC(C)O,4.53557,0.69209,0.61889,3.2907,77.22,-0.2547,0.0055,0.2602,1853.1245,0.179946,-461.412144,-461.401512,-461.400568,-461.44901,37.588,-1966.9263329911,-1978.918029981,-1990.772930009,-1826.922172492 -gdb_117346,CCOC(=O)CN(C)C,4.07798,0.75086,0.6983,1.868,80.76,-0.2136,0.0175,0.2311,1736.0804,0.191442,-441.507025,-441.496087,-441.495143,-441.544243,38.271,-2014.1940759251,-2026.882307905,-2039.330203938,-1867.673234461 -gdb_117347,CCOC(=O)NC(C)C,3.99675,0.69545,0.65973,2.2669,81.21,-0.2455,0.0655,0.311,1848.5226,0.191754,-441.546059,-441.53478,-441.533836,-441.584324,39.192,-2038.6882622311,-2051.1625136421,-2063.610409675,-1892.82442269 -gdb_117348,CN(C)CC(=O)CCO,2.67097,0.77867,0.69457,1.3472,80.08,-0.222,-0.0142,0.2078,1735.2246,0.190703,-441.479157,-441.467883,-441.466939,-441.516894,39.166,-1996.706655113,-2009.184044069,-2021.631940102,-1850.51149082 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-gdb_117473,COCC(=O)CNC=O,2.58115,0.87696,0.6993,3.033,70.58,-0.2514,-0.0373,0.2141,1589.0491,0.144816,-476.24739,-476.237155,-476.236211,-476.284689,34.402,-1715.2801637751,-1724.854696097,-1734.9306081101,-1595.296050412 -gdb_117474,COCC(=O)COC=N,6.23925,0.62917,0.58654,5.3595,73.23,-0.2499,-0.0307,0.2191,1865.5479,0.143894,-476.20611,-476.195785,-476.194841,-476.243129,34.463,-1689.3765922551,-1698.894648767,-1708.9705607801,-1569.216776372 -gdb_117475,COCC(=O)COC=O,6.27132,0.62985,0.58685,6.5813,68.48,-0.2673,-0.0378,0.2296,1832.0315,0.131675,-496.109549,-496.099429,-496.098484,-496.146302,33.444,-1641.0546342011,-1649.812777314,-1659.295065813,-1527.465465057 -gdb_117476,COCC(=O)NCC=O,3.02392,0.76944,0.67174,3.5365,71.08,-0.2513,-0.033,0.2183,1663.9993,0.144864,-476.245257,-476.235008,-476.234064,-476.282327,34.484,-1713.941687078,-1723.507434274,-1733.583346287,-1593.8138741541 -gdb_117477,COCC(=O)OCC=O,6.07707,0.58945,0.56533,3.54,68.15,-0.2658,-0.0376,0.2283,1918.5478,0.131259,-496.115419,-496.105031,-496.104087,-496.153737,33.578,-1644.7381120311,-1653.328082732,-1662.81099874,-1532.130994472 -gdb_117478,OCCC(=N)OCC=O,5.9373,0.55281,0.51053,1.1961,71.02,-0.2658,-0.0429,0.2228,2042.9716,0.143899,-476.221738,-476.211178,-476.210233,-476.259588,35.085,-1699.1833029071,-1708.553894804,-1718.629179308,-1579.5449470031 -gdb_117479,C(CC(=O)CCO)C=O,6.43427,0.50741,0.4812,3.1078,74.79,-0.2527,-0.0253,0.2274,2179.7573,0.15494,-460.185858,-460.175048,-460.174104,-460.224138,35.994,-1825.2724513311,-1835.375346231,-1846.0442542491,-1699.52655033 -gdb_117480,C(CO)C(=O)CNC=O,5.76759,0.57016,0.52387,3.5489,70.83,-0.2517,-0.0333,0.2184,1999.1245,0.144909,-476.259849,-476.249371,-476.248427,-476.298076,34.932,-1723.0982984061,-1732.520346041,-1742.596258054,-1603.696513395 -gdb_117481,OCCC(=O)COC=N,6.0478,0.60607,0.56634,4.2518,71.9,-0.2509,-0.0305,0.2204,1889.8448,0.144429,-476.220961,-476.210583,-476.209639,-476.258122,34.974,-1698.6957284141,-1708.180526949,-1718.256438962,-1578.625018809 -gdb_117482,C(CO)C(=O)COC=O,6.08747,0.60715,0.56653,5.0325,67.15,-0.2684,-0.0376,0.2308,1855.534,0.132222,-496.124517,-496.11435,-496.113406,-496.161393,33.949,-1650.4471889131,-1659.175839103,-1668.6587551111,-1536.935203376 -gdb_117483,C(CO)C(=O)NCC=O,6.03393,0.54679,0.52509,2.7129,71.48,-0.2525,-0.033,0.2195,2023.4415,0.144481,-476.253267,-476.242618,-476.241674,-476.291564,35.406,-1718.968034168,-1728.282777764,-1738.358689777,-1599.6101747871 -gdb_117484,C(CO)C(=O)OCC=O,5.96585,0.5676,0.54458,2.5803,67.16,-0.2655,-0.0367,0.2288,1950.8888,0.13174,-496.129839,-496.119412,-496.118468,-496.168497,34.081,-1653.7867918111,-1662.352289661,-1671.835205669,-1541.3930273121 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-gdb_117513,CC[NH2+]C(C#C)C([O-])=O,2.14651,1.1306,0.77938,5.2098,75.02,-0.2541,0.012,0.2661,1454.4402,0.145702,-439.077001,-439.067101,-439.066157,-439.112706,35.176,-1745.0353855371,-1754.8207608831,-1764.896672896,-1624.3070465001 -gdb_117514,CCNC(C#N)C(C)=O,2.3329,1.04306,0.80349,2.7779,77.6,-0.2469,-0.0426,0.2043,1487.8421,0.156563,-419.230785,-419.220137,-419.219193,-419.267452,36.505,-1829.265291098,-1839.4698424561,-1850.138750474,-1702.403051586 -gdb_117515,CCNC(C#N)C(N)=O,2.32367,1.0672,0.81216,3.0092,74,-0.2432,-0.0061,0.237,1444.0595,0.146557,-435.302051,-435.291728,-435.290783,-435.338382,35.961,-1725.381176148,-1734.900487678,-1744.975772182,-1604.685467579 -gdb_117516,CCOC(C#C)C(C)=O,2.25954,1.0944,0.81214,3.2665,79.32,-0.2449,-0.0194,0.2255,1473.5212,0.153745,-422.997779,-422.986788,-422.985844,-423.035403,37.651,-1843.9270388831,-1853.9169821631,-1864.585890181,-1718.0255156501 -gdb_117517,CCOC(C#C)C(N)=O,2.21117,1.13367,0.8336,3.5592,75.27,-0.2449,0.0182,0.263,1413.5339,0.144156,-439.07463,-439.064069,-439.063125,-439.111415,36.985,-1743.5475616981,-1752.9181535951,-1762.994065608,-1623.4969323811 -gdb_117518,CCOC(C#N)C(C)=O,2.29927,1.11451,0.79976,2.7099,74.35,-0.2681,-0.0362,0.2318,1451.3012,0.143336,-439.10327,-439.092676,-439.091731,-439.140312,35.701,-1761.5194194581,-1770.869303558,-1780.944588062,-1641.6300599541 -gdb_117519,CCOC(C#N)C(N)=N,2.19306,1.11722,0.87192,4.6101,75.2,-0.2536,-0.0022,0.2515,1397.6346,0.146196,-435.275402,-435.265203,-435.264259,-435.311449,35.789,-1708.658688807,-1718.2558114531,-1728.331723466,-1587.784767682 -gdb_117520,CCOC(C#N)C(N)=O,2.24193,1.15228,0.82177,5.8027,70.33,-0.267,0.0054,0.2723,1393.4067,0.133688,-455.180084,-455.169845,-455.1689,-455.21681,35.052,-1661.1167244401,-1669.800193982,-1679.282482481,-1547.4064460591 -gdb_117521,C[NH2+]CC(C#C)C([O-])=O,2.27671,1.16398,0.80701,6.2162,75.12,-0.2529,0.0215,0.2743,1403.38,0.14608,-439.076384,-439.066702,-439.065758,-439.111416,34.754,-1744.6482124841,-1754.5703847921,-1764.6462968051,-1623.4975598901 -gdb_117522,CNCC(C#N)C(N)=O,2.41946,1.14935,0.81179,0.9095,73.47,-0.2342,0.0102,0.2443,1388.5052,0.147034,-435.300719,-435.290486,-435.289542,-435.33724,35.701,-1724.54533416,-1734.1211215,-1744.197033513,-1603.968852301 -gdb_117523,C[NH2+]CC(C#N)C([O-])=O,1.61449,0.54507,0.41513,4.4784,76.59,-0.2617,-0.0419,0.2198,2508.3216,0.128239,-455.162749,-455.15305,-455.152106,-455.198576,33.909,-1650.2388559251,-1659.2611803271,-1668.7440963351,-1535.9644469531 -gdb_117524,COCC(C#C)C(C)=O,2.35046,1.05227,0.77945,1.1813,78.76,-0.2458,-0.0218,0.224,1495.8547,0.154269,-422.997743,-422.986796,-422.985852,-423.035306,37.431,-1843.9044485591,-1853.9220022351,-1864.590910253,-1717.9646472771 -gdb_117525,COCC(C#C)C(N)=O,2.13906,1.15772,0.85865,2.3935,75.62,-0.2461,0.0174,0.2635,1391.0042,0.144415,-439.069686,-439.059078,-439.058134,-439.10687,36.844,-1740.4451572021,-1749.7862561761,-1759.862168189,-1620.6449039761 -gdb_117526,COCC(C#N)C(C)=O,2.40541,1.06064,0.77732,2.4538,73.86,-0.2681,-0.0396,0.2285,1470.277,0.143961,-439.104942,-439.094373,-439.093429,-439.142111,35.373,-1762.568614506,-1771.9341863311,-1782.010098344,-1642.7589486451 -gdb_117527,COCC(C#N)C(N)=O,2.34268,1.10713,0.78281,1.3041,70.55,-0.2653,0.0077,0.273,1423.8688,0.134237,-455.178981,-455.168846,-455.167902,-455.215325,34.681,-1660.4245820131,-1669.173312491,-1678.6562284991,-1546.4745951941 -gdb_117528,NC(=O)C(CCO)C#C,2.27483,1.05975,0.75684,3.5501,74.97,-0.2504,0.0188,0.2692,1463.1625,0.145121,-439.079113,-439.0687,-439.067756,-439.115589,37.186,-1746.3606845451,-1755.824147774,-1765.900059787,-1626.116154947 -gdb_117529,NC(=O)C(CCO)C#N,2.26801,1.04335,0.74858,0.9126,69.92,-0.2683,0.0093,0.2776,1458.476,0.134515,-455.186649,-455.176451,-455.175507,-455.223042,35.235,-1665.236321025,-1673.945518436,-1683.428434444,-1551.3170821471 -gdb_117530,[NH3+]CCC(C#C)C([O-])=O,2.23583,1.272,0.85491,6.8342,74.53,-0.2457,0.0278,0.2734,1327.0266,0.146681,-439.081376,-439.071856,-439.070911,-439.116189,34.791,-1747.7807374121,-1757.8045661781,-1767.8798506821,-1626.4926603471 -gdb_117531,[NH3+]CCC(C#N)C([O-])=O,1.93475,1.4272,1.10688,6.898,68.99,-0.262,-0.0016,0.2604,1169.1576,0.136531,-455.191445,-455.182318,-455.181373,-455.226051,32.508,-1668.245854189,-1677.6271137391,-1687.1094022381,-1553.2052567281 -gdb_117532,CC(C)C(CCO)C#C,2.10264,0.99354,0.70769,0.8873,88.24,-0.2564,0.0523,0.3087,1645.6973,0.202335,-388.259346,-388.247889,-388.246945,-388.296203,41.473,-2144.0532984211,-2157.3056609921,-2170.34655303,-1991.1845759131 -gdb_117533,CC(C)C(CCO)C#N,2.15306,0.99105,0.71061,2.921,82.99,-0.2732,0.0341,0.3073,1619.7319,0.19213,-404.368927,-404.357811,-404.356867,-404.405705,39.366,-2064.2121908061,-2076.7893536931,-2089.237249726,-1917.6712690541 -gdb_117534,CC(O)C(CCO)C#C,2.19466,0.94708,0.78237,1.4324,80.9,-0.2591,0.0414,0.3005,1548.0427,0.179084,-424.188026,-424.176967,-424.176023,-424.224585,39.964,-1962.9661236921,-1974.690501848,-1986.545401876,-1823.025341602 -gdb_117535,CC(O)C(CCO)C#N,2.18198,0.99964,0.71698,3.6163,76.05,-0.2738,0.0379,0.3117,1561.8499,0.16836,-440.293013,-440.282066,-440.281122,-440.329601,38.289,-1880.242239731,-1891.147718642,-1902.409622665,-1746.6970293691 -gdb_117536,CCCC(C#C)C(C)C,2.09004,0.98891,0.7077,0.5309,95.57,-0.2575,0.0551,0.3127,1713.3694,0.225727,-352.339405,-352.327746,-352.326802,-352.376456,42.735,-2330.624274301,-2345.5276130511,-2359.754497099,-2164.7623504391 -gdb_117537,CCCC(C#C)C(C)O,2.40458,0.90759,0.77619,1.2353,88.06,-0.2576,0.0444,0.3021,1628.9857,0.202379,-388.269278,-388.257978,-388.257034,-388.305791,41.266,-2150.2857178091,-2163.6365992931,-2176.677491331,-1997.2011322051 -gdb_117538,CCCC(C#N)C(C)C,2.1404,0.98581,0.71038,3.8627,90.26,-0.3075,0.0372,0.3448,1687.9268,0.215539,-368.449339,-368.438008,-368.437064,-368.486357,40.633,-2251.0046773631,-2265.2246588121,-2278.858546855,-2091.4994196711 -gdb_117539,CCCC(C#N)C(C)O,2.16786,0.99461,0.71688,4.7684,83.28,-0.2827,0.0412,0.3239,1629.6063,0.191813,-404.373319,-404.362173,-404.361229,-404.410085,39.535,-2066.968210334,-2079.526547951,-2091.974443984,-1920.419758474 -gdb_117540,CCCC(C#N)N(C)C,2.15737,1.00152,0.81248,3.452,87.04,-0.2332,0.0334,0.2665,1562.9102,0.20393,-384.478581,-384.467357,-384.466413,-384.515481,39.661,-2120.7501241971,-2134.1480688561,-2147.188960894,-1967.5481944101 -gdb_117541,CCNC(C#N)C(C)C,2.09104,1.0582,0.74174,3.0813,87.52,-0.2454,0.0325,0.2778,1613.9216,0.204098,-384.48947,-384.478223,-384.477278,-384.526288,40.074,-2127.583069698,-2140.9665816501,-2154.006846179,-1974.329684173 -gdb_117542,CCNC(C#N)C(C)N,2.09603,1.06558,0.7465,4.251,84.14,-0.2439,0.0403,0.2842,1582.1836,0.193116,-400.531836,-400.52061,-400.519666,-400.568751,39.75,-2005.563944648,-2018.071454036,-2030.519350069,-1858.748801463 -gdb_117543,CCNC(C#N)C(C)O,2.4285,0.97591,0.82096,2.2107,80.04,-0.2434,0.0272,0.2706,1522.5655,0.180801,-420.417549,-420.40669,-420.405746,-420.453866,38.597,-1946.11876206,-1957.9680145071,-1969.822914535,-1805.665932626 -gdb_117544,CCOC(C#C)C(C)C,2.03088,1.12872,0.76577,0.72,89.1,-0.2601,0.0398,0.2999,1577.4721,0.201522,-388.260058,-388.248618,-388.247673,-388.296942,41.184,-2144.5000848291,-2157.7631150531,-2170.803379582,-1991.648305064 -gdb_117545,CCOC(C#C)C(C)O,2.05912,1.12769,0.76701,1.8879,81.93,-0.2578,0.0381,0.2959,1528.5889,0.177777,-424.183296,-424.172027,-424.171083,-424.220164,40.09,-1959.9980061221,-1971.5906073881,-1983.445507416,-1820.251124313 -gdb_117546,CCOC(C#N)C(C)C,2.06875,1.1246,0.7689,3.3178,83.92,-0.2815,0.0213,0.3028,1552.5906,0.191187,-404.36787,-404.356735,-404.355791,-404.404672,39.209,-2063.548913793,-2076.114154009,-2088.562050042,-1917.023052257 -gdb_117547,CCOC(C#N)C(C)N,2.07255,1.13332,0.77437,4.4209,80.55,-0.252,0.0299,0.2819,1520.9989,0.180208,-420.410237,-420.399128,-420.398184,-420.447082,38.912,-1941.530416252,-1953.222791449,-1965.077691477,-1801.4089115701 -gdb_117548,CCOC(C#N)C(C)O,2.0912,1.1365,0.77593,3.9849,76.89,-0.2828,0.0222,0.3051,1496.6204,0.167262,-440.290848,-440.279756,-440.278812,-440.327834,38.243,-1878.883682746,-1889.698172852,-1900.960076875,-1745.588220966 -gdb_117549,CN(C)C(CCO)C#N,2.18973,1.00381,0.81201,4.4434,79.65,-0.2363,0.0306,0.2669,1495.6667,0.180524,-420.397905,-420.386909,-420.385965,-420.434536,38.389,-1933.791975264,-1945.5552589781,-1957.410159006,-1793.536183656 -gdb_117550,COCC(C#C)C(C)C,2.06817,1.0437,0.83208,1.0112,88.66,-0.2575,0.0546,0.3121,1538.5995,0.202021,-388.253962,-388.242547,-388.241603,-388.290829,40.904,-2140.6747899651,-2153.953507914,-2166.994399952,-1987.812342547 -gdb_117551,COCC(C#C)C(C)O,2.17429,1.04804,0.84312,1.2248,81.75,-0.2562,0.0447,0.3009,1484.8361,0.178694,-424.183147,-424.17211,-424.171166,-424.219502,39.482,-1959.9045072811,-1971.6426906351,-1983.497590663,-1819.835713355 -gdb_117552,COCC(C#N)C(C)C,2.21651,1.04511,0.74666,4.5842,83.84,-0.2679,0.0385,0.3064,1582.8669,0.191696,-404.360393,-404.349288,-404.348343,-404.397336,38.854,-2058.857029,-2071.4410944861,-2083.88836301,-1912.4196462331 -gdb_117553,COCC(C#N)C(C)O,2.53446,0.96157,0.8228,3.3596,76.38,-0.2677,0.0297,0.2974,1498.1267,0.168163,-440.289398,-440.278591,-440.277647,-440.325951,37.509,-1877.9737946961,-1888.9671248671,-1900.22902889,-1744.406621519 -gdb_117554,COCC(C#N)N(C)C,2.00906,1.29323,1.0238,3.4635,79.74,-0.2185,0.0273,0.2458,1307.3015,0.180017,-420.383764,-420.372765,-420.37182,-420.420525,37.956,-1924.918370495,-1936.679771682,-1948.534044201,-1784.7441550571 -gdb_117555,CCCC(C#C)C1CC1,1.89917,1.11334,0.73699,0.7391,92.22,-0.2557,0.0572,0.313,1609.4459,0.203729,-351.114579,-351.104044,-351.1031,-351.150477,38.98,-2189.886555781,-2203.7181091591,-2216.759001197,-2036.6720758141 -gdb_117556,CCCC(C#C)C1CO1,2.33737,1.01631,0.78034,1.6448,84.94,-0.2562,0.0508,0.307,1538.5744,0.179871,-387.036095,-387.025805,-387.024861,-387.072179,37.095,-2004.3039065761,-2016.5114666621,-2028.36636669,-1864.3210813831 -gdb_117557,CCCC(C#C)N1CC1,2.06172,1.12585,0.76265,1.184,89.37,-0.236,0.0469,0.2829,1549.0965,0.191776,-367.147501,-367.137147,-367.136203,-367.18323,37.977,-2061.941235735,-2074.9971879891,-2087.445084022,-1914.9980807141 -gdb_117558,CCCC(C#N)C1CC1,2.2709,0.96466,0.71613,3.9381,87.01,-0.296,0.0362,0.3322,1644.6171,0.193458,-367.225867,-367.215633,-367.214688,-367.2619,36.868,-2111.116606029,-2124.2478593631,-2136.695127887,-1964.3642137441 -gdb_117559,CCCC(C#N)C1CN1,2.82996,0.91409,0.76153,3.2011,82.96,-0.2554,0.0251,0.2806,1572.3795,0.182423,-383.265016,-383.255015,-383.254071,-383.300713,35.75,-1987.078784526,-1999.4670672041,-2011.321967232,-1846.492923184 -gdb_117560,CCCC(C#N)C1CO1,2.72862,0.94643,0.77351,3.994,79.57,-0.2808,0.0306,0.3114,1534.8295,0.169542,-403.14588,-403.135952,-403.135008,-403.181637,35.011,-1924.590810797,-1936.136348888,-1947.398252911,-1790.7801641281 -gdb_117561,CCCC(C#N)N1CC1,2.07745,1.12512,0.76428,4.2867,84.12,-0.2556,0.0281,0.2837,1523.4261,0.181519,-383.255489,-383.245483,-383.244539,-383.291071,35.921,-1981.100506283,-1993.485651416,-2005.340551444,-1840.4424814061 -gdb_117562,CCNC(C#N)C1CC1,2.23805,1.02968,0.74692,3.2105,84.27,-0.2447,0.0329,0.2777,1573.2686,0.182122,-383.263038,-383.252894,-383.251949,-383.299071,36.266,-1985.837571724,-1998.1361206151,-2009.990393134,-1845.4625534061 -gdb_117563,CCNC(C#N)C1CN1,1.85802,1.22617,0.82163,2.8956,80.26,-0.2531,0.0203,0.2734,1449.8377,0.171411,-399.303259,-399.293404,-399.29246,-399.338924,35.001,-1862.472439869,-1874.063158608,-1885.325062631,-1728.243872206 -gdb_117564,CCNC(C#N)C1CO1,2.68576,1.0086,0.81134,3.2164,76.7,-0.251,0.0263,0.2774,1462.4436,0.158338,-419.184309,-419.174528,-419.173584,-419.219884,34.353,-1800.101182814,-1810.849784475,-1821.518692493,-1672.553703474 -gdb_117565,CCOC(C#C)C1CC1,2.15937,1.09704,0.77002,0.6934,85.97,-0.259,0.0405,0.2994,1539.8302,0.179505,-387.03371,-387.023367,-387.022423,-387.069845,37.371,-2002.807297611,-2014.98159972,-2026.836499748,-1862.856475377 -gdb_117566,CCOC(C#C)C1CN1,1.84602,1.33068,0.86472,2.3625,81.7,-0.2408,0.0289,0.2697,1400.3025,0.168831,-403.075203,-403.065127,-403.064183,-403.110943,36.127,-1880.2403572041,-1891.6930239631,-1902.954927986,-1746.4190428821 -gdb_117567,CCOC(C#C)C1CO1,2.23126,1.08651,0.77025,1.6585,78.64,-0.265,0.0292,0.2942,1496.0816,0.155536,-422.953301,-422.943181,-422.942237,-422.989428,35.616,-1816.0166935811,-1826.5531972,-1837.222105218,-1689.1757893751 -gdb_117568,CCOC(C#N)C1CC1,2.21681,1.08756,0.77242,3.3959,80.88,-0.2807,0.0216,0.3023,1516.3914,0.169212,-403.141292,-403.131286,-403.130342,-403.177242,35.372,-1921.7117995051,-1933.208391894,-1944.470295917,-1788.022262073 -gdb_117569,CCOC(C#N)C1CN1,1.87684,1.3243,0.86821,2.926,76.66,-0.2571,0.0086,0.2657,1375.1874,0.15839,-419.181373,-419.171605,-419.170661,-419.217023,34.185,-1798.25881639,-1809.015575668,-1819.684483686,-1670.758400225 -gdb_117570,CCOC(C#N)C1CO1,2.28974,1.07906,0.77343,4.3955,73.55,-0.2862,0.0091,0.2953,1471.9687,0.145125,-439.059179,-439.049369,-439.048425,-439.095218,33.679,-1733.851920139,-1743.6937712951,-1753.769683308,-1613.333169108 -gdb_117571,COCC(C#C)C1CC1,2.27956,1.0275,0.74826,1.472,85.7,-0.252,0.0565,0.3085,1567.0077,0.179838,-387.027829,-387.017488,-387.016544,-387.063846,37.179,-1999.116917182,-2011.292474309,-2023.147374337,-1859.0920488861 -gdb_117572,COCC(C#C)C1CN1,2.85486,0.96544,0.79404,1.0654,81.49,-0.2441,0.0458,0.2899,1495.9763,0.16889,-403.068833,-403.058727,-403.057783,-403.104533,36.004,-1876.2431248741,-1887.6769663631,-1898.938870386,-1742.396710192 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-gdb_117621,CC#CC(C)(C)CCO,2.55218,0.75444,0.6743,1.1814,91.57,-0.2412,0.0642,0.3055,1810.2104,0.201917,-388.26875,-388.256703,-388.255759,-388.30768,42.072,-2149.9543930571,-2162.8365253181,-2175.877417356,-1998.3864967061 -gdb_117622,CC#CC(C)(O)CCO,2.70047,0.75591,0.67628,0.5308,84.35,-0.2489,0.0435,0.2924,1766.509,0.178118,-424.197384,-424.185576,-424.184632,-424.236107,40.952,-1968.8383529141,-1980.0927268291,-1991.9476268571,-1830.2555003001 -gdb_117623,CCCC(C)(C)C#CC,2.50645,0.75675,0.67555,0.1199,98.91,-0.2389,0.0675,0.3065,1874.6893,0.225388,-352.349457,-352.337229,-352.336285,-352.388182,43.315,-2336.931994769,-2351.4782808981,-2365.705164946,-2172.120520973 -gdb_117624,CCCC(C)(O)C#CC,2.65543,0.75723,0.6772,1.6765,91.78,-0.2465,0.0453,0.2918,1831.9393,0.201505,-388.277861,-388.265825,-388.264881,-388.316828,42.225,-2155.671627556,-2168.5606624161,-2181.601554454,-2004.126949038 -gdb_117625,CCOC(C)(C)C#CC,2.49926,0.82404,0.72582,0.8722,92.35,-0.2387,0.0549,0.2936,1747.7695,0.200809,-388.267562,-388.25546,-388.254516,-388.307115,41.995,-2149.208912365,-2162.0565316311,-2175.097423669,-1998.031954121 -gdb_117626,CC#CC(C)(C)COC,2.79903,0.77236,0.70571,1.1247,92.35,-0.2427,0.0611,0.3037,1770.425,0.201448,-388.266347,-388.254299,-388.253355,-388.305286,41.593,-2148.44648893,-2161.327993682,-2174.36888572,-1996.8842401601 -gdb_117627,COCC(C)(O)C#CC,1.88516,1.02124,0.78475,1.1185,84.66,-0.247,0.0422,0.2892,1599.3595,0.177494,-424.190796,-424.178896,-424.177951,-424.229587,40.567,-1964.704323622,-1975.9009667091,-1987.755239228,-1826.16414162 -gdb_117628,CC(=O)C(C)(C)CCO,2.67979,0.92607,0.82788,3.7378,82.1,-0.2379,-0.0092,0.2287,1518.4446,0.201628,-425.445087,-425.433511,-425.432567,-425.482298,41.497,-2123.9315948271,-2137.1086563181,-2150.149548356,-1971.0289868331 -gdb_117629,CC(=O)C(C)(O)CCO,2.76897,1.05818,0.96793,3.4784,75.12,-0.2328,-0.0061,0.2266,1333.9944,0.178759,-461.384233,-461.373413,-461.372469,-461.420367,39.566,-1949.4119292921,-1961.28565459,-1973.140554618,-1808.948432205 -gdb_117630,CC(C)(CC[NH3+])C([O-])=O,2.55625,0.98355,0.8532,18.4008,84.44,-0.1447,-0.0481,0.0966,1453.5995,0.19227,-441.432055,-441.421099,-441.420155,-441.46901,39.225,-1967.1497261951,-1979.8266630131,-1992.274559046,-1820.4638498641 -gdb_117631,CC(C)(CCO)C(=O)N,2.45282,0.93636,0.88879,3.8892,78.59,-0.2392,0.0352,0.2744,1461.1393,0.191399,-441.518005,-441.50654,-441.505596,-441.555463,41.075,-2021.0841247451,-2033.441659482,-2045.8895555151,-1874.713885441 -gdb_117632,CC([NH3+])(CCO)C([O-])=O,2.63694,1.0466,0.97945,4.4107,70.68,-0.2417,0.0243,0.2661,1307.9294,0.170199,-477.456588,-477.446628,-477.445684,-477.491543,37.065,-1846.2111716431,-1857.735374428,-1868.9972784511,-1711.385215412 -gdb_117633,CC(O)(CC[NH3+])C([O-])=O,2.02841,1.41676,1.23624,3.6176,70.63,-0.2494,0.019,0.2684,1158.6473,0.171036,-477.460939,-477.45126,-477.450316,-477.495378,36.338,-1848.9414633021,-1860.6419961161,-1871.903900139,-1713.791712427 -gdb_117634,CC(O)(CCO)C(N)=O,2.73345,1.06483,0.9888,2.9683,71.21,-0.2341,0.0378,0.2719,1296.5823,0.169072,-477.460549,-477.45014,-477.449196,-477.496118,38.653,-1848.6967347921,-1859.939186036,-1871.201090059,-1714.2560690871 -gdb_117635,CCCC(C)(C)C(=O)C,2.6415,0.92581,0.82774,2.5295,89.3,-0.236,-0.0076,0.2284,1583.4032,0.225111,-389.52593,-389.514157,-389.513212,-389.563226,42.743,-2310.9945377631,-2325.8257129781,-2340.051969517,-2145.0303299341 -gdb_117636,CCCC(C)(C)C(=O)N,2.65682,0.94556,0.83431,3.3174,85.6,-0.2386,0.0352,0.2738,1539.366,0.214414,-405.598094,-405.586187,-405.585243,-405.637018,42.606,-2207.6739258951,-2221.5318346511,-2235.165722694,-2049.1086766851 -gdb_117637,CCCC(C)([NH3+])C([O-])=O,2.63512,0.94179,0.86464,5.0742,78.06,-0.245,0.0253,0.2703,1484.5601,0.192825,-441.5323,-441.521646,-441.520701,-441.568248,39.032,-2030.0543659001,-2042.9208104361,-2055.36807896,-1882.736588006 -gdb_117638,CCCC(C)(O)C(C)=O,2.61853,0.92732,0.86295,1.9021,82.34,-0.232,-0.0128,0.2192,1529.0056,0.201233,-425.457526,-425.445969,-425.445024,-425.494661,41.634,-2131.737179278,-2144.9261634401,-2157.966427969,-1978.7868806001 -gdb_117639,CCCC(C)(O)C(N)=O,2.63493,0.94371,0.87414,2.5691,78.71,-0.2326,0.0334,0.266,1484.8204,0.19171,-441.533304,-441.522246,-441.521301,-441.569442,40.684,-2030.6843849361,-2043.297315836,-2055.74458436,-1883.485833752 -gdb_117640,CC[NH2+]C(C)(C)C([O-])=O,2.58341,1.0322,0.89887,5.0589,78.69,-0.2432,0.024,0.2672,1423.0123,0.192611,-441.525813,-441.515271,-441.514326,-441.561318,38.757,-2025.9837150171,-2038.9204405611,-2051.367709085,-1878.3879506361 -gdb_117641,CCOC(C)(C)C(=O)C,2.45829,1.08277,0.91336,2.649,82.64,-0.239,-0.0097,0.2293,1427.4795,0.200511,-425.451755,-425.440059,-425.439114,-425.49055,41.432,-2128.1158248391,-2141.2175852501,-2154.257849779,-1976.2071911011 -gdb_117642,CCOC(C)(C)C(=O)N,2.58123,1.07639,0.92002,3.3284,79.13,-0.2382,0.0395,0.2777,1397.7879,0.1907,-441.52739,-441.51602,-441.515076,-441.56518,40.787,-2026.9732967101,-2039.3904448021,-2051.838340835,-1880.811390394 -gdb_117643,C[NH2+]CC(C)(C)C([O-])=O,2.72431,0.9833,0.86887,14.8345,82.44,-0.1661,-0.0138,0.1523,1444.5281,0.192271,-441.455378,-441.444443,-441.443499,-441.491722,39.252,-1981.7851186021,-1994.4752331091,-2006.923129142,-1834.7158342721 -gdb_117644,C[NH2+]CC(C)(N)C([O-])=O,1.91792,1.42875,1.19793,4.9102,74.36,-0.235,0.0264,0.2614,1199.0286,0.182399,-457.572307,-457.562113,-457.561169,-457.607375,37.697,-1906.5549471191,-1918.8208655421,-1930.6757655701,-1765.062335272 -gdb_117645,C[NH2+]CC(C)(O)C([O-])=O,1.95068,1.42964,1.19659,4.2744,70.68,-0.246,0.0183,0.2643,1181.858,0.169956,-477.456139,-477.446175,-477.44523,-477.491097,36.548,-1845.9294201021,-1857.451112851,-1868.7123893651,-1711.1053463981 -gdb_117646,CC(=O)C(C)(C)COC,2.7929,0.97975,0.87663,1.6228,82.81,-0.2392,-0.01,0.2293,1473.5737,0.20124,-425.443496,-425.431915,-425.430971,-425.48043,41.018,-2122.9332280081,-2136.1071519541,-2149.148043992,-1969.856800021 -gdb_117647,CC(C)(COC)C(=O)N,2.80484,0.99942,0.88667,2.3948,79.13,-0.2417,0.0347,0.2764,1429.9182,0.190583,-441.51603,-441.504285,-441.503341,-441.554345,40.861,-2019.8447944701,-2032.0266266871,-2044.47452272,-1874.0123303791 -gdb_117648,COCC(C)([NH3+])C([O-])=O,2.61821,0.98761,0.97124,4.6483,71.73,-0.2487,0.0195,0.2682,1363.5055,0.169327,-477.449291,-477.438981,-477.438037,-477.484797,37.055,-1841.6322384701,-1852.9368131051,-1864.198717128,-1707.152039698 -gdb_117649,COCC(C)(O)C(C)=O,2.7139,0.97901,0.93806,2.3578,76.01,-0.2402,-0.0126,0.2276,1412.1687,0.17778,-461.37559,-461.364395,-461.363451,-461.4125,39.586,-1943.9883690051,-1955.626778428,-1967.481678456,-1804.0118189021 -gdb_117650,COCC(C)(O)C(N)=O,2.71907,0.99209,0.95894,2.8672,72.31,-0.2391,0.0354,0.2745,1368.3047,0.168009,-477.451532,-477.440708,-477.439764,-477.487633,38.889,-1843.0384861391,-1854.020521148,-1865.282425171,-1708.931655222 -gdb_117651,CC(C)C(C)(C)CCO,2.50054,0.90137,0.796,1.2962,92.01,-0.2608,0.0734,0.3342,1628.2767,0.249234,-390.694547,-390.682498,-390.681553,-390.731465,44.961,-2416.4606029021,-2432.8956911211,-2448.30793967,-2236.8882348991 -gdb_117652,CC(C)C(C)(O)CCO,2.63499,0.91728,0.80493,0.4118,85.03,-0.2572,0.0647,0.3219,1574.6005,0.225433,-426.628209,-426.61633,-426.615386,-426.665048,43.846,-2238.4996780111,-2253.2637097631,-2267.490593811,-2071.9926748971 -gdb_117653,CC(O)C(C)(C)CCO,2.56475,0.89917,0.811,2.6149,84.89,-0.2588,0.0674,0.3262,1575.4246,0.225652,-426.624344,-426.612545,-426.611601,-426.660818,43.787,-2236.0743557261,-2250.8885881981,-2265.115472246,-2069.338311827 -gdb_117654,CC(O)C(C)(O)CCO,2.78184,1.01929,0.91473,2.939,77.8,-0.2476,0.0561,0.3037,1401.8476,0.202557,-462.562858,-462.551661,-462.550717,-462.598606,42.061,-2061.1581045031,-2074.5723643961,-2087.6132564341,-1907.0814271701 -gdb_117655,CCCC(C)(C)C(C)C,2.48162,0.88466,0.79892,0.0207,99.24,-0.2894,0.0749,0.3643,1701.6322,0.272484,-354.774676,-354.762381,-354.761436,-354.811931,46.267,-2603.075504412,-2621.1339584141,-2637.732198973,-2410.5996688421 -gdb_117656,CCCC(C)(C)C(C)O,2.52818,0.9003,0.81027,1.4141,92.15,-0.2579,0.0699,0.3278,1641.5366,0.249132,-390.704812,-390.692816,-390.691872,-390.741473,45.015,-2422.9019827871,-2439.3703289831,-2454.783205041,-2243.1683449711 -gdb_117657,CCCC(C)(O)C(C)C,2.60205,0.91358,0.80343,1.2932,92.32,-0.2577,0.0651,0.3228,1643.5951,0.248805,-390.707931,-390.695825,-390.694881,-390.744963,45.131,-2424.859183358,-2441.2585035641,-2456.671379622,-2245.358351381 -gdb_117658,CCCC(C)(O)C(C)O,2.70366,0.92825,0.82177,2.259,85.47,-0.2533,0.0635,0.3168,1579.188,0.225729,-426.640328,-426.62871,-426.627766,-426.676576,43.485,-2246.1044595821,-2261.0322711831,-2275.2591552311,-2079.2265986491 -gdb_117659,CCOC(C)(C)C(C)C,2.42659,1.00111,0.88391,0.94,92.83,-0.2436,0.0774,0.321,1554.8215,0.248272,-390.701945,-390.689866,-390.688922,-390.738995,44.885,-2421.1029144841,-2437.519177433,-2452.932053491,-2241.613377669 -gdb_117660,CCOC(C)(C)C(C)O,2.47646,1.01164,0.88254,1.5442,85.55,-0.2481,0.0702,0.3183,1500.6563,0.224562,-426.630743,-426.618796,-426.617852,-426.667885,43.821,-2240.0897858171,-2254.811146957,-2269.038031005,-2073.77291793 -gdb_117661,CC(C)C(C)(C)COC,2.59555,0.94681,0.84147,1.0123,92.87,-0.251,0.0769,0.3279,1586.8085,0.248681,-390.692068,-390.679956,-390.679012,-390.729121,44.53,-2414.9050080911,-2431.300563243,-2446.713439301,-2235.417353803 -gdb_117662,COCC(C)(C)C(C)O,2.65998,0.95252,0.85392,0.4666,85.69,-0.248,0.0717,0.3197,1532.5752,0.22513,-426.622342,-426.610506,-426.609561,-426.658898,43.356,-2234.8180827081,-2249.6090973471,-2263.835353886,-2068.1334945471 -gdb_117663,COCC(C)(O)C(C)C,2.74135,0.94881,0.85798,2.1631,85.87,-0.2541,0.0778,0.3319,1537.2609,0.225464,-426.626678,-426.615028,-426.614083,-426.663019,43.052,-2237.5389617321,-2252.446693045,-2266.672949584,-2070.719459136 -gdb_117664,COCC(C)(O)C(C)O,2.3194,1.00753,0.98049,1.5634,78.86,-0.2555,0.0728,0.3283,1425.6708,0.201603,-462.554322,-462.542745,-462.541801,-462.590785,42.063,-2055.8016876791,-2068.977494152,-2082.01838619,-1902.1736792811 -gdb_117665,CC(C)(CCO)C1CC1,2.81709,0.8735,0.80465,1.3271,88.79,-0.2607,0.0785,0.3392,1583.267,0.226808,-389.475148,-389.464042,-389.463098,-389.511652,41.343,-2279.128375725,-2294.3780994431,-2308.604983491,-2112.6671807681 -gdb_117666,CC(C)(CCO)C1CO1,2.78806,0.90461,0.82234,2.7207,81.75,-0.2618,0.0766,0.3384,1516.6461,0.203113,-425.399528,-425.388746,-425.387802,-425.435516,39.496,-2095.342912296,-2109.0182159331,-2122.0591079711,-1941.6728607951 -gdb_117667,CC(C)(CCO)N1CC1,2.87812,0.90644,0.83569,2.101,85.98,-0.2237,0.0775,0.3012,1522.3739,0.214708,-405.510598,-405.49963,-405.498686,-405.5469,40.54,-2152.7693984311,-2167.2165381381,-2180.850426181,-1992.5588206231 -gdb_117668,CC(O)(CCO)C1CC1,3.10856,0.85535,0.80964,0.1664,81.78,-0.2555,0.0718,0.3272,1546.1377,0.203218,-425.40551,-425.394682,-425.393738,-425.441601,40.178,-2099.096671134,-2112.743109357,-2125.784001395,-1945.4912530601 -gdb_117669,CC(O)(CCO)C1CN1,2.97143,1.02579,0.97437,4.3052,78.2,-0.2298,0.05,0.2799,1344.358,0.193286,-441.456498,-441.446431,-441.445486,-441.491427,38.163,-1982.4879286821,-1995.7227210011,-2008.169989525,-1834.530719117 -gdb_117670,CC(O)(CCO)C1CO1,3.03226,0.91827,0.83369,1.6966,74.67,-0.2597,0.0787,0.3384,1459.7096,0.179786,-461.334899,-461.324568,-461.323624,-461.370333,37.895,-1918.4544002861,-1930.634977485,-1942.489877513,-1777.551646899 -gdb_117671,CCCC(C)(C)C1CC1,2.77573,0.87388,0.80493,0.0867,96.04,-0.2691,0.0811,0.3501,1649.1963,0.250234,-353.555418,-353.544107,-353.543162,-353.59206,42.599,-2465.831756004,-2482.7305733741,-2498.142821923,-2286.3422191891 -gdb_117672,CCCC(C)(C)C1CO1,2.73819,0.90689,0.82274,1.6598,89.03,-0.2604,0.0793,0.3398,1580.8899,0.226522,-389.480188,-389.469197,-389.468253,-389.516343,40.761,-2282.2910210851,-2297.6129083381,-2311.839792386,-2115.6108254871 -gdb_117673,CCCC(C)(O)C1CC1,3.06136,0.85559,0.81007,1.2993,89.13,-0.2559,0.0733,0.3292,1612.9225,0.226621,-389.485532,-389.474489,-389.473545,-389.521748,41.443,-2285.644429181,-2300.9336859661,-2315.160570014,-2119.0025116321 -gdb_117674,CCCC(C)(O)C1CN1,2.96193,0.90601,0.82734,2.8755,85.54,-0.234,0.0613,0.2953,1553.797,0.21564,-405.530232,-405.51932,-405.518375,-405.566169,40.414,-2165.0899101371,-2179.5721903481,-2193.205450882,-2004.6502915441 -gdb_117675,CCCC(C)(O)C1CO1,2.98163,0.91944,0.83374,1.4946,81.99,-0.2605,0.0814,0.3419,1524.7935,0.203231,-425.41519,-425.404669,-425.403724,-425.450694,39.148,-2105.1709582541,-2119.0100417401,-2132.0503062691,-1951.1971923971 -gdb_117676,CCOC(C)(C)C1CC1,2.73951,0.9679,0.87835,0.9374,89.7,-0.2433,0.083,0.3262,1521.0923,0.225937,-389.478199,-389.467081,-389.466137,-389.515266,41.229,-2281.0429056841,-2296.285099294,-2310.511983342,-2114.934998294 -gdb_117677,CCOC(C)(C)C1CN1,2.06977,1.22263,1.0006,2.6426,85.67,-0.2336,0.0785,0.3121,1380.0077,0.215147,-405.523963,-405.513045,-405.512101,-405.560367,40.079,-2161.156056216,-2175.634571373,-2189.268459416,-2001.009484326 -gdb_117678,CCOC(C)(C)C1CO1,2.12771,1.19821,0.99312,2.1272,82.33,-0.2504,0.0798,0.3302,1372.3708,0.202,-425.402919,-425.392055,-425.391111,-425.439251,39.445,-2097.4707953151,-2111.0946432141,-2124.135535252,-1944.0166069101 -gdb_117679,CC(C)(COC)C1CC1,2.93175,0.92422,0.85336,0.9794,89.61,-0.2509,0.0825,0.3334,1536.3573,0.226538,-389.472273,-389.46127,-389.460325,-389.508332,40.772,-2277.32428735,-2292.6386444951,-2306.864901034,-2110.5838508881 -gdb_117680,COCC(C)(C)C1CO1,2.94748,0.94799,0.87027,1.0858,82.56,-0.2548,0.0806,0.3354,1474.2255,0.202789,-425.396751,-425.386059,-425.385115,-425.432423,38.944,-2093.6003198031,-2107.33209925,-2120.372991288,-1939.7319754581 -gdb_117681,CC(C)(COC)N1CC1,3.0595,0.94602,0.88401,0.7865,86.69,-0.2255,0.0827,0.3082,1483.1296,0.214563,-405.507378,-405.496497,-405.495552,-405.543443,39.918,-2150.7488194511,-2165.2505524411,-2178.883812975,-1990.3895220101 -gdb_117682,COCC(C)(O)C1CC1,2.00586,1.35066,1.026,1.7988,81.38,-0.2429,0.0817,0.3246,1305.985,0.202803,-425.397235,-425.386324,-425.38538,-425.433687,39.791,-2093.9040341591,-2107.498389135,-2120.539281173,-1940.525146834 -gdb_117683,COCC(C)(O)C1CN1,3.1311,0.96804,0.88441,2.618,79.04,-0.2367,0.0708,0.3076,1435.0054,0.192517,-441.448495,-441.438139,-441.437194,-441.483755,38.113,-1977.4659741551,-1990.5194163731,-2002.966684897,-1829.716470069 -gdb_117684,COCC(C)(O)C1CO1,2.55046,1.07954,0.94769,1.143,75.36,-0.2594,0.0812,0.3406,1365.8936,0.179442,-461.330202,-461.319924,-461.318979,-461.365516,37.372,-1915.5069905131,-1927.7208256891,-1939.5750982081,-1774.528936046 -gdb_117685,CC(C)(CCO)CC#C,3.87458,0.73214,0.71936,1.4551,87.9,-0.2598,0.0483,0.3081,1670.252,0.201702,-388.259265,-388.247848,-388.246904,-388.295665,41.935,-2144.0024701921,-2157.279933123,-2170.320825161,-1990.846976071 -gdb_117686,CC(C)(CCO)CC#N,3.87744,0.7346,0.72203,4.0574,82.61,-0.2741,0.0293,0.3034,1636.0334,0.191534,-404.368441,-404.3574,-404.356456,-404.404694,39.793,-2063.9072214321,-2076.5314474941,-2088.979343527,-1917.0368574551 -gdb_117687,CC(O)(CCO)CC#C,4.11772,0.74404,0.72784,0.74,80.89,-0.2569,0.0419,0.2988,1619.6438,0.178108,-424.18805,-424.176876,-424.175932,-424.224196,40.754,-1962.981183908,-1974.633398529,-1986.488298557,-1822.7812406011 -gdb_117688,CC(O)(CCO)CC#N,4.12936,0.74589,0.72974,4.3403,75.78,-0.2737,0.0235,0.2972,1586.9292,0.167874,-440.29672,-440.285933,-440.284989,-440.332704,38.619,-1882.5684155941,-1893.574295945,-1904.836199968,-1748.644189796 -gdb_117689,CCCC(C)(C)CC#C,3.80611,0.7329,0.72076,0.6671,95.31,-0.2587,0.0513,0.31,1738.8573,0.225154,-352.339531,-352.327921,-352.326976,-352.37598,43.196,-2330.7033404351,-2345.6374271261,-2359.863683665,-2164.4636561551 -gdb_117690,CCCC(C)(C)CC#N,3.81079,0.73517,0.7233,4.0791,89.98,-0.3099,0.0323,0.3422,1704.7308,0.21501,-368.448891,-368.437659,-368.436714,-368.48519,41.048,-2250.7235533311,-2265.0056581711,-2278.638918705,-2090.7671166681 -gdb_117691,CCCC(C)(O)CC#C,4.04081,0.74434,0.72879,1.4861,88.36,-0.2552,0.0442,0.2994,1688.9452,0.201516,-388.2681,-388.256711,-388.255766,-388.304388,42.023,-2149.5465122071,-2162.8415453901,-2175.881809919,-1996.3207370781 -gdb_117692,CCCC(C)(O)CC#N,4.05358,0.74576,0.73035,4.7934,83.19,-0.2823,0.026,0.3083,1656.7435,0.191297,-404.376977,-404.365972,-404.365028,-404.413101,39.891,-2069.2636382561,-2081.9104546421,-2094.358350675,-1922.312325618 -gdb_117693,CCOC(C)(C)CC#C,1.97265,1.15301,0.89408,1.4565,87.99,-0.2477,0.0544,0.3021,1462.2969,0.200897,-388.261349,-388.249921,-388.248977,-388.298031,41.834,-2145.310198948,-2158.58075928,-2171.621651318,-1992.331662365 -gdb_117694,CCOC(C)(C)CC#N,1.96368,1.17561,0.90517,4.5474,83,-0.2624,0.0355,0.2979,1425.6726,0.190761,-404.371031,-404.359996,-404.359052,-404.407511,39.682,-2065.5324697421,-2078.1604608581,-2090.608356891,-1918.804550308 -gdb_117695,CC(C)(CC#C)COC,4.02764,0.77131,0.76303,1.3633,88.7,-0.2549,0.0511,0.306,1622.0235,0.201369,-388.255307,-388.243927,-388.242982,-388.291578,41.386,-2141.5187895701,-2154.8194703341,-2167.859734863,-1988.282346788 -gdb_117696,CC(C)(CC#N)COC,4.03597,0.77357,0.76577,4.6401,83.49,-0.2675,0.0319,0.2994,1588.6126,0.191201,-404.364319,-404.353314,-404.35237,-404.400447,39.246,-2061.3206293341,-2073.9674457201,-2086.415341753,-1914.3718267321 -gdb_117697,COCC(C)(O)CC#C,4.32338,0.78279,0.77179,2.7092,81.73,-0.254,0.0532,0.3072,1573.4668,0.178001,-424.18448,-424.17344,-424.172496,-424.22059,40.011,-1960.7409767781,-1972.4772776051,-1984.3321776331,-1820.5184431471 -gdb_117698,COCC(C)(O)CC#N,4.34407,0.78533,0.77465,6.0404,76.59,-0.2768,0.0338,0.3106,1539.8976,0.167764,-440.293456,-440.282776,-440.281832,-440.329432,37.904,-1880.5202262181,-1891.5932500321,-1902.855154055,-1746.5909803481 -gdb_117699,CC(C)(CCO)CC=O,3.61304,0.71861,0.71498,2.7294,82.66,-0.2473,-0.0258,0.2215,1681.0383,0.201956,-425.433521,-425.422121,-425.421177,-425.470795,40.596,-2116.6738257331,-2129.9613288081,-2143.002220846,-1963.8107508061 -gdb_117700,CC(C)(CCO)NC=O,3.71636,0.77464,0.75099,3.2019,79.52,-0.2464,0.031,0.2774,1590.4022,0.191702,-441.510527,-441.499478,-441.498533,-441.546609,39.91,-2016.3916124431,-2029.0101909241,-2041.4574594481,-1869.1579207551 -gdb_117701,CC(C)(CCO)OC=O,2.23374,0.94137,0.7924,3.4645,76.09,-0.2666,0.0076,0.2742,1526.9205,0.178688,-461.385959,-461.37498,-461.374036,-461.422283,39.007,-1950.4950098261,-1962.2689611931,-1974.1238612211,-1810.1507394491 -gdb_117702,CC(O)(CCO)CC=O,3.86123,0.70538,0.69222,3.1892,75.7,-0.2428,-0.0213,0.2215,1678.1696,0.178044,-461.365563,-461.354418,-461.353474,-461.402373,39.53,-1937.6963362621,-1949.366121135,-1961.221021163,-1797.6570352591 -gdb_117703,CCCC(C)(C)CC=O,3.52669,0.7176,0.71163,2.6989,90.08,-0.2454,-0.0233,0.222,1757.8586,0.225342,-389.514058,-389.502428,-389.501483,-389.551624,41.87,-2303.544750915,-2318.4656599171,-2332.691916456,-2137.7499705161 -gdb_117704,CCCC(C)(C)NC=O,3.65367,0.77521,0.75227,3.7026,86.81,-0.2447,0.0327,0.2774,1659.4337,0.215175,-405.591014,-405.579764,-405.57882,-405.627188,41.163,-2203.231162175,-2217.5013443441,-2231.135232387,-2042.9402632151 -gdb_117705,CCCC(C)(C)OC=O,2.20525,0.94865,0.79645,4.2017,83.61,-0.2668,0.0123,0.2791,1586.9786,0.202048,-425.466129,-425.454917,-425.453972,-425.502611,40.26,-2137.1356392051,-2150.5411139721,-2163.5813785011,-1983.7755771501 -gdb_117706,CCCC(C)(O)CC=O,3.79195,0.70632,0.69364,3.2345,83.08,-0.2409,-0.0195,0.2214,1748.2101,0.201417,-425.445866,-425.434499,-425.433555,-425.482819,40.825,-2124.4204243381,-2137.7286352101,-2150.7695272481,-1971.3559190221 -gdb_117707,CCOC(C)(C)CC=O,2.18037,0.99641,0.82431,3.3861,83.23,-0.2385,-0.0158,0.2227,1535.2791,0.200867,-425.439803,-425.42833,-425.427386,-425.477448,40.643,-2120.6158372711,-2133.8575321891,-2146.898424227,-1967.9855681831 -gdb_117708,CC(C)(CC=O)COC,3.69716,0.74691,0.73613,3.0926,83.64,-0.2475,-0.0222,0.2253,1660.5272,0.201377,-425.43071,-425.419264,-425.418319,-425.468252,40.154,-2114.909897934,-2128.1685355951,-2141.208800124,-1962.2149954191 -gdb_117709,CC(C)(COC)NC=O,3.83531,0.81944,0.79855,4.5221,80.46,-0.247,0.0314,0.2784,1542.7142,0.191117,-441.505098,-441.493959,-441.493015,-441.541416,39.513,-2012.984866082,-2025.5469687531,-2037.994864786,-1865.8992665181 -gdb_117710,COCC(C)(C)OC=N,3.5203,0.79406,0.76188,2.8761,82.19,-0.2557,0.0289,0.2846,1615.3669,0.190448,-441.477286,-441.46609,-441.465145,-441.513915,39.485,-1995.5325857741,-2008.0589204321,-2020.506188956,-1848.6421415091 -gdb_117711,CC(C)(COC)OC=O,3.52778,0.78922,0.758,3.986,77.22,-0.2691,0.011,0.2801,1592.4282,0.178233,-461.380451,-461.369445,-461.368501,-461.416788,38.498,-1947.0386902541,-1958.795698878,-1970.650598906,-1806.7025774941 -gdb_117712,COCC(C)(O)CC=O,4.13564,0.74003,0.73588,4.2709,76.56,-0.2424,-0.017,0.2255,1626.5976,0.177972,-461.363482,-461.35242,-461.351476,-461.400319,38.834,-1936.3904900331,-1948.112358153,-1959.967258181,-1796.368131773 -gdb_117713,CC(C)(CCO)CCO,3.11732,0.67531,0.64029,2.5975,85.61,-0.2602,0.0702,0.3304,1863.6808,0.225858,-426.618127,-426.60602,-426.605076,-426.656774,43.174,-2232.1731322731,-2246.7940919731,-2261.020976021,-2066.800665431 -gdb_117714,CC(CCO)(CCO)O,3.40455,0.68175,0.64811,1.3938,78.48,-0.2567,0.0618,0.3185,1807.3354,0.202243,-462.550909,-462.539187,-462.538243,-462.588201,41.959,-2053.6599994621,-2066.7448171301,-2079.7857091681,-1900.5521960251 -gdb_117715,CCCC(C)(C)CCC,3.03725,0.67789,0.64395,0.072,100.2,-0.2899,0.0771,0.367,2003.0799,0.272721,-354.778812,-354.766336,-354.765392,-354.81726,45.67,-2605.6708816361,-2623.6157565091,-2640.214624577,-2413.943664303 -gdb_117716,CCCC(C)(C)CCO,3.07552,0.67677,0.64221,1.3593,92.9,-0.2605,0.074,0.3345,1933.163,0.249307,-390.698541,-390.686261,-390.685317,-390.736922,44.42,-2418.966873848,-2435.2570074881,-2450.669883546,-2240.3125515121 -gdb_117717,CCCC(C)(C)COC,3.3268,0.70136,0.6757,0.9291,93.7,-0.2512,0.0781,0.3293,1885.8281,0.249064,-390.695861,-390.68375,-390.682805,-390.73326,43.834,-2417.285149728,-2433.6813323891,-2449.093580938,-2238.014613554 -gdb_117718,CCCC(C)(C)OCC,1.99957,0.94528,0.77274,1.0049,93.46,-0.244,0.0809,0.3249,1718.3318,0.248385,-390.704461,-390.69222,-390.691275,-390.742693,44.362,-2422.681727128,-2438.9963336191,-2454.408582168,-2243.933905951 -gdb_117719,CCCC(C)(CCC)O,3.29988,0.684,0.65122,1.1702,93.18,-0.2583,0.0644,0.3227,1948.5767,0.249012,-390.711068,-390.69892,-390.697976,-390.748596,44.514,-2426.8276790911,-2443.2006439191,-2458.613519977,-2247.6380915781 -gdb_117720,CCCC(C)(O)CCO,3.3514,0.68298,0.64976,0.2437,85.82,-0.2571,0.0633,0.3204,1877.7624,0.225625,-426.631071,-426.619136,-426.618192,-426.668479,43.24,-2240.2956087691,-2255.0245000171,-2269.2513840651,-2074.145658276 -gdb_117721,CCCC(C)(O)COC,3.63795,0.70959,0.68542,2.0574,86.75,-0.2551,0.0758,0.3308,1830.0177,0.225513,-426.628618,-426.6168,-426.615856,-426.665919,42.546,-2238.7563291921,-2253.5586389931,-2267.7855230411,-2072.539235236 -gdb_117722,CCOC(C)(C)CCO,2.02456,0.93788,0.76879,2.0559,85.87,-0.2458,0.0773,0.3231,1657.7638,0.225078,-426.624916,-426.612907,-426.611962,-426.66295,43.098,-2236.4332908741,-2251.1157464561,-2265.342002995,-2070.6761610151 -gdb_117723,CCOC(C)(C)COC,3.18399,0.77156,0.73083,0.0641,87.13,-0.2457,0.0823,0.328,1746.1487,0.224403,-426.619371,-426.607258,-426.606314,-426.658167,42.656,-2232.9537534691,-2247.570948115,-2261.797832163,-2067.674785468 -gdb_117724,CC(C)(CCO)COC,3.37914,0.69989,0.67376,0.3679,86.41,-0.2521,0.0752,0.3273,1816.0363,0.225608,-426.615718,-426.603785,-426.60284,-426.653096,42.598,-2230.6614630921,-2245.3916093581,-2259.617865897,-2064.4926873291 -gdb_117725,CC(C)(COC)COC,3.61203,0.72871,0.71018,1.9137,87.24,-0.2492,0.0777,0.3269,1771.1383,0.224922,-426.61138,-426.599368,-426.598424,-426.648867,42.185,-2227.9393290501,-2242.6199021051,-2256.846786153,-2061.8389517681 -gdb_117726,COCC(C)(O)CCO,3.7243,0.70256,0.67977,2.9745,79.15,-0.2546,0.072,0.3266,1766.1137,0.20226,-462.549,-462.537434,-462.53649,-462.586079,41.251,-2052.4620847811,-2065.644793853,-2078.685685891,-1899.220621927 -gdb_117727,CC(COC)(COC)O,2.58343,0.87707,0.77681,1.6718,79.92,-0.2547,0.0795,0.3342,1621.9877,0.201772,-462.542852,-462.531296,-462.530352,-462.579871,40.767,-2048.6041594491,-2061.7931436111,-2074.8340356491,-1895.3250460551 -gdb_117728,CC(CCO)(C=O)C#C,2.2124,1.05573,0.93882,2.1187,78.4,-0.256,-0.0367,0.2192,1360.8644,0.154873,-422.993562,-422.982858,-422.981913,-423.029467,38.134,-1841.2808334301,-1851.4508717931,-1862.1191523021,-1714.300622226 -gdb_117729,CC(CCO)(C=O)C#N,2.10828,1.08717,0.88287,2.9462,73.22,-0.2765,-0.0505,0.226,1367.5827,0.144261,-439.100396,-439.089855,-439.088911,-439.136616,36.192,-1759.7159585921,-1769.099100669,-1779.1750126821,-1639.31078669 -gdb_117730,CCCC(C)(C=O)C#C,2.18056,1.05879,0.94091,2.1666,85.88,-0.2501,-0.0312,0.2189,1419.3292,0.17811,-387.073409,-387.062415,-387.061471,-387.109573,39.479,-2027.7187774021,-2039.4845711521,-2051.33947118,-1887.7861529291 -gdb_117731,CCCC(C)(C=O)C#N,2.23758,1.02101,0.92393,5.3153,80.26,-0.2719,-0.0422,0.2297,1421.3587,0.167563,-403.179362,-403.168589,-403.167645,-403.21589,37.474,-1945.6010671351,-1956.6163601211,-1967.878264144,-1812.2742299051 -gdb_117732,CCCC(O)(C=O)C#C,2.23097,1.07101,0.94381,2.7441,78.88,-0.2547,-0.04,0.2147,1378.4582,0.153967,-422.998159,-422.987242,-422.986298,-423.03444,38.498,-1844.1654923031,-1854.201871249,-1864.870779267,-1717.421224483 -gdb_117733,CCCC(O)(C=O)C#N,1.99086,1.12617,0.95781,3.4187,73.18,-0.2791,-0.06,0.2192,1354.2322,0.143498,-439.102318,-439.09171,-439.090766,-439.13874,36.46,-1760.9220308901,-1770.263129864,-1780.339041877,-1640.643615806 -gdb_117734,CCNC(C)(C=O)C#N,2.05919,1.15362,0.92224,3.4578,77.7,-0.2538,-0.0499,0.2039,1370.7019,0.15611,-419.217062,-419.206389,-419.205445,-419.253652,36.963,-1820.653985091,-1830.8428487241,-1841.511756742,-1693.743427386 -gdb_117735,CCOC(C)(C=O)C#C,2.07566,1.18835,0.95871,1.4969,79.58,-0.2456,-0.0404,0.2052,1344.9499,0.153495,-422.989203,-422.978344,-422.9774,-423.025648,38.13,-1838.545521699,-1848.618296167,-1859.287204185,-1711.904165355 -gdb_117736,CCOC(C)(C=O)C#N,2.24554,1.13362,0.94652,3.6482,73.8,-0.2785,-0.0576,0.2209,1334.974,0.143096,-439.096937,-439.086354,-439.085409,-439.133383,36.189,-1757.5454049611,-1766.9021916601,-1776.977476164,-1637.2820500931 -gdb_117737,CNCC(O)(C=O)C#N,2.28084,1.11779,0.9679,5.3228,70.55,-0.2681,-0.051,0.2171,1304.4404,0.133381,-455.142613,-455.1326,-455.131656,-455.178306,34.622,-1637.603334701,-1646.428621277,-1655.9115372851,-1523.244839523 -gdb_117738,COCC(C)(C=O)C#C,2.32767,1.07637,0.94573,3.2527,78.87,-0.2459,-0.0228,0.2231,1361.7442,0.154067,-422.985863,-422.974958,-422.974014,-423.022496,37.777,-1836.4496416391,-1846.4935506931,-1857.162458711,-1709.926256987 -gdb_117739,COCC(C)(C=O)C#N,2.03172,1.28569,1.0468,1.7816,73.06,-0.2632,-0.0537,0.2095,1242.7741,0.143801,-439.091611,-439.081004,-439.08006,-439.128366,35.802,-1754.2032920271,-1763.5450185101,-1773.620930523,-1634.1338374401 -gdb_117740,COCC(O)(C=O)C#C,2.34565,1.1514,0.99933,2.2227,72.31,-0.2458,-0.0362,0.2097,1275.6827,0.130786,-458.912095,-458.901711,-458.900767,-458.948016,36.136,-1653.8263248781,-1662.419433124,-1671.902349132,-1539.971091918 -gdb_117741,COCC(O)(C=O)C#N,2.07318,1.21722,1.0057,4.0846,66.6,-0.2821,-0.0619,0.2202,1257.3951,0.120223,-475.015789,-475.005656,-475.004712,-475.051708,34.275,-1570.2910717801,-1578.152504532,-1587.042424535,-1462.811957769 -gdb_117742,OCCC(O)(C=O)C#C,2.26423,1.06754,0.94209,2.5746,71.54,-0.2599,-0.0455,0.2145,1319.6371,0.130718,-458.918095,-458.907474,-458.90653,-458.954111,37.148,-1657.5913788781,-1666.035767491,-1675.518683499,-1543.7957592731 -gdb_117743,OCCC(O)(C=O)C#N,2.14334,1.27404,1.07094,4.5841,65.62,-0.2758,-0.0566,0.2192,1182.5608,0.121345,-475.029009,-475.019383,-475.018438,-475.063977,33.984,-1578.5867407601,-1586.766320575,-1595.6556130691,-1470.5108656901 -gdb_117744,CC(CCO)(C=O)C=O,2.40088,1.23762,1.04192,1.9574,73.23,-0.2531,-0.0535,0.1996,1217.4954,0.155378,-460.177319,-460.166987,-460.166043,-460.212864,36.43,-1819.9141519801,-1830.316996182,-1840.9859042001,-1692.4520138641 -gdb_117745,CCCC(C)(C=O)C=O,2.00565,1.06182,0.93788,3.6045,79.52,-0.2516,-0.0392,0.2124,1429.0978,0.178014,-424.25019,-424.239161,-424.238217,-424.287161,38.251,-2001.974593168,-2013.7177965941,-2025.5726966221,-1862.2923447861 -gdb_117746,CCCC(C=O)(C=O)O,2.20028,1.08868,0.90024,1.0499,73.86,-0.2602,-0.0664,0.1938,1387.5275,0.154827,-460.184996,-460.174602,-460.173658,-460.22096,36.489,-1824.7315385731,-1835.095477217,-1845.764385235,-1697.532326728 -gdb_117747,CCNC(C)(C=O)C=O,2.4016,1.06464,0.92569,1.907,76.92,-0.2324,-0.058,0.1744,1379.7133,0.166817,-440.292502,-440.281702,-440.280758,-440.328923,37.613,-1879.9215826321,-1890.9193053661,-1902.181209389,-1746.271578267 -gdb_117748,CCOC(C)(C=O)C=O,2.39977,1.10879,0.96599,2.3602,73.6,-0.247,-0.0598,0.1872,1330.2089,0.153788,-460.171201,-460.160523,-460.159579,-460.207441,36.895,-1816.0750519181,-1826.260778006,-1836.929686024,-1689.0490325571 -gdb_117749,CC(COC)(C=O)C=O,1.94827,1.22995,0.9534,2.1193,73.97,-0.2572,-0.0612,0.196,1330.2764,0.154249,-460.167834,-460.157043,-460.156099,-460.204663,36.456,-1813.9622291151,-1824.077046686,-1834.745954704,-1687.3058125551 -gdb_117750,COCC(C=O)(C=O)O,2.07711,1.22587,1.04639,2.3675,66.81,-0.2541,-0.0571,0.197,1246.7613,0.130728,-496.093834,-496.083525,-496.082581,-496.130179,34.836,-1631.1933302661,-1639.832874178,-1649.3157901861,-1517.34813745 -gdb_117751,C(CO)C(C=O)(C=O)O,2.23734,1.23152,1.09045,3.3823,65.64,-0.2482,-0.0625,0.1857,1186.6606,0.131781,-496.104231,-496.094309,-496.093365,-496.139756,34.83,-1637.7175413391,-1646.599931234,-1656.0828472421,-1523.357791143 -gdb_117752,CC(CO)(CCO)C#C,2.1088,1.00917,0.92506,1.6188,80.57,-0.2592,0.0434,0.3026,1421.6567,0.179199,-424.182595,-424.17155,-424.170606,-424.218781,40.257,-1959.5581223131,-1971.2912855951,-1983.146185623,-1819.383279366 -gdb_117753,CC(CO)(CCO)C#N,2.51265,0.95268,0.84242,2.6484,75.29,-0.2769,0.0294,0.3064,1447.5219,0.168596,-440.292171,-440.281352,-440.280408,-440.328167,38.361,-1879.7138771531,-1890.6996772161,-1901.961581239,-1745.797181463 -gdb_117754,CCC(C)(CCO)C#C,2.0094,1.02622,0.92202,1.7994,87.74,-0.2592,0.0581,0.3173,1465.7279,0.202131,-388.256547,-388.245106,-388.244162,-388.292937,41.924,-2142.2969007301,-2155.5593034451,-2168.600195483,-1989.1351315191 -gdb_117755,CCC(C)(CCO)C#N,2.44479,0.9514,0.83969,3.1386,82.42,-0.2723,0.0408,0.313,1506.5356,0.191767,-404.367968,-404.356729,-404.355785,-404.40454,39.908,-2063.6104096751,-2076.1103889551,-2088.558284988,-1916.9402210691 -gdb_117756,CCC(C)(COC)C#C,2.07418,1.1029,0.97247,0.9443,88.53,-0.2579,0.0542,0.3121,1421.6587,0.20172,-388.253987,-388.242518,-388.241574,-388.290459,41.425,-2140.69047769,-2153.9353101531,-2166.976202191,-1987.5801642171 -gdb_117757,CCC(C)(COC)C#N,2.50624,1.01718,0.88754,4.4508,83.34,-0.2686,0.0434,0.312,1464.4597,0.191335,-404.362117,-404.350925,-404.349981,-404.398581,39.377,-2059.9388545161,-2072.4683267191,-2084.916222752,-1913.200894938 -gdb_117758,CCC(N)(CCO)C#N,2.50776,0.96297,0.84149,3.4712,79.02,-0.2573,0.0298,0.2871,1479.3476,0.18068,-420.411792,-420.40071,-420.399766,-420.448024,39.53,-1942.506192747,-1954.2155106871,-1966.070410715,-1802.000025048 -gdb_117759,CCC(N)(COC)C#N,2.56897,1.03111,0.89117,5.1657,79.89,-0.2584,0.0385,0.2969,1436.0297,0.180465,-420.405683,-420.394679,-420.393735,-420.441828,38.868,-1938.6727402661,-1950.431003908,-1962.285903936,-1798.111979284 -gdb_117760,CCC(O)(CCO)C#C,2.3184,0.99131,0.82727,0.3627,80.92,-0.2622,0.0358,0.298,1487.8201,0.178291,-424.185547,-424.174269,-424.173325,-424.221825,40.813,-1961.4105288811,-1972.997482566,-1984.852382594,-1821.2934167621 -gdb_117761,CCC(O)(CCO)C#N,2.55312,0.97405,0.84334,3.6695,75.46,-0.2723,0.0193,0.2916,1456.2031,0.167696,-440.292116,-440.281112,-440.280168,-440.328269,38.863,-1879.6793641581,-1890.549075056,-1901.810979079,-1745.861187381 -gdb_117762,CCC(O)(COC)C#C,2.12391,1.0865,0.96531,0.4288,81.36,-0.2566,0.0329,0.2896,1408.5963,0.177734,-424.178913,-424.167555,-424.166611,-424.215369,40.385,-1957.2476341751,-1968.78438714,-1980.639287168,-1817.242218658 -gdb_117763,CCC(O)(COC)C#N,2.60629,1.04763,0.89235,4.509,76.4,-0.2827,0.0293,0.312,1413.0382,0.167996,-440.289792,-440.279059,-440.278114,-440.325746,37.842,-1878.2210332421,-1889.260799079,-1900.522075593,-1744.277982174 -gdb_117764,CCCC(C)(CC)C#C,1.9889,1.02359,0.91972,0.6494,95,-0.2565,0.0608,0.3173,1527.8859,0.225601,-352.337298,-352.325667,-352.324723,-352.373774,43.173,-2329.302112838,-2344.2230218401,-2358.449905888,-2163.0793713011 -gdb_117765,CCCC(C)(CC)C#N,2.42139,0.94927,0.83965,3.8102,89.69,-0.3073,0.0438,0.3511,1571.529,0.215266,-368.448656,-368.437242,-368.436298,-368.48529,41.131,-2250.5760887161,-2264.7439869181,-2278.377874961,-2090.8298675681 -gdb_117766,CCCC(C)(CO)C#C,2.08309,1.01301,0.93024,1.2516,88.06,-0.2582,0.0478,0.306,1479.6891,0.202561,-388.262581,-388.2513,-388.250355,-388.298821,41.561,-2146.0832900361,-2159.4460941911,-2172.48635872,-1992.827394475 -gdb_117767,CCCC(C)(CO)C#N,2.48689,0.95107,0.84167,3.1945,82.46,-0.2816,0.0319,0.3134,1513.0563,0.192083,-404.372857,-404.361845,-404.360901,-404.408969,39.6,-2066.6783011761,-2079.3207249991,-2091.768621032,-1919.7194584301 -gdb_117768,CCCC(C)(NC)C#N,2.42323,0.97765,0.85924,4.2191,86.55,-0.2372,0.0352,0.2725,1526.8659,0.203716,-384.48247,-384.471161,-384.470217,-384.518941,40.63,-2123.190506698,-2136.5351130921,-2149.57600513,-1969.71937555 -gdb_117769,CCCC(C)(OC)C#C,2.16415,1.03094,0.95343,0.8928,88.21,-0.2559,0.0414,0.2973,1458.5837,0.201413,-388.25406,-388.242602,-388.241658,-388.290454,41.658,-2140.736285847,-2153.988020909,-2167.028912947,-1987.5770266721 -gdb_117770,CCCC(C)(OC)C#N,2.30464,1.00867,0.87348,3.4145,83.4,-0.2788,0.0243,0.3032,1490.6301,0.191063,-404.362156,-404.350976,-404.350032,-404.398528,39.693,-2059.9633273671,-2072.5003296781,-2084.948225711,-1913.1676369611 -gdb_117771,CCCC(N)(CC)C#N,2.48225,0.96159,0.83989,4.2199,86.38,-0.2582,0.0326,0.2909,1545.3167,0.20409,-384.492025,-384.480749,-384.479804,-384.528335,40.787,-2129.186355193,-2142.5516693841,-2155.591933913,-1975.6141950961 -gdb_117772,CCCC(N)(CN)C#N,2.4997,0.95978,0.84068,3.9959,82.74,-0.2413,0.0278,0.2691,1514.3328,0.193721,-400.537049,-400.525999,-400.525055,-400.573126,40.048,-2008.8351490651,-2021.4531000371,-2033.90099607,-1861.494153338 -gdb_117773,CCCC(N)(CO)C#N,2.55571,0.96415,0.84236,3.5405,79.1,-0.2576,0.029,0.2866,1486.2599,0.181133,-420.41656,-420.405726,-420.404782,-420.452479,39.07,-1945.498155659,-1957.3630958311,-1969.2179958591,-1804.795577643 -gdb_117774,CCCC(O)(CC)C#C,2.45736,0.97289,0.83521,1.1915,87.93,-0.262,0.0369,0.2989,1548.8339,0.20166,-388.267433,-388.255894,-388.25495,-388.303906,42.107,-2149.127963704,-2162.3288705371,-2175.369762575,-1996.01827774 -gdb_117775,CCCC(O)(CC)C#N,2.52747,0.97164,0.84225,4.6351,82.77,-0.2881,0.023,0.3111,1522.1984,0.191109,-404.372602,-404.361388,-404.360444,-404.408879,40.127,-2066.518286381,-2079.033953386,-2091.481849419,-1919.66298262 -gdb_117776,CCCC(O)(CN)C#N,2.56452,0.98409,0.8433,4.1501,79.35,-0.2708,0.0319,0.3027,1486.0283,0.181528,-420.422905,-420.412268,-420.411324,-420.458634,38.578,-1949.4797002641,-1961.468259709,-1973.323159737,-1808.6578955381 -gdb_117777,CCCC(O)(CO)C#C,2.13924,1.02878,0.92786,2.0023,80.98,-0.2625,0.0247,0.2871,1437.1458,0.178529,-424.188802,-424.177642,-424.176698,-424.225127,40.545,-1963.4530706761,-1975.114070423,-1986.968970451,-1823.36545148 -gdb_117778,CCCC(O)(CO)C#N,2.59051,0.97868,0.84261,2.6815,75.65,-0.2895,0.0211,0.3106,1464.378,0.168754,-440.300483,-440.289964,-440.28902,-440.336186,37.876,-1884.9297319611,-1896.103784724,-1907.365688747,-1750.829176134 -gdb_117779,CCNC(C)(CC)C#N,2.40388,0.99821,0.87942,4.1987,86.8,-0.2367,0.0361,0.2728,1507.5345,0.203692,-384.48553,-384.474284,-384.47334,-384.521804,40.653,-2125.110684238,-2138.4948236991,-2151.535715737,-1971.515933817 -gdb_117780,CCNC(C)(CN)C#N,1.90252,1.11028,1.02625,3.8242,83.15,-0.2425,0.0313,0.2737,1399.8025,0.193175,-400.531649,-400.520588,-400.519644,-400.567837,39.947,-2005.4466004651,-2018.057648838,-2030.505544871,-1858.175258237 -gdb_117781,CCNC(C)(CO)C#N,2.46897,1.00089,0.88197,3.445,79.47,-0.2431,0.0239,0.2671,1449.8597,0.180432,-420.409148,-420.398224,-420.39728,-420.445178,39.168,-1940.8470589511,-1952.6555233131,-1964.510423341,-1800.214134434 -gdb_117782,CCOC(C)(CC)C#C,1.99227,1.12569,1.01176,1.3293,88.37,-0.2492,0.0473,0.2965,1412.9977,0.201069,-388.256055,-388.244569,-388.243625,-388.292707,41.82,-2141.9881663021,-2155.222331112,-2168.26322315,-1988.990804449 -gdb_117783,CCOC(C)(CC)C#N,1.85521,1.17586,1.06973,3.2346,83.16,-0.2765,0.0254,0.3019,1373.0938,0.190858,-404.369211,-404.358045,-404.357101,-404.405552,39.789,-2064.3904033621,-2076.936190799,-2089.384086832,-1917.575260177 -gdb_117784,CCOC(C)(CN)C#N,1.87726,1.17426,1.07637,3.1347,79.6,-0.2455,0.021,0.2665,1344.7684,0.180335,-420.413612,-420.402636,-420.401692,-420.449758,39.151,-1943.6482591271,-1955.4240930211,-1967.278993049,-1803.0881256541 -gdb_117785,CCOC(C)(CO)C#C,2.05748,1.13515,1.03052,2.3719,81.38,-0.2531,0.0401,0.2933,1355.2228,0.178089,-424.1787,-424.167699,-424.166755,-424.214707,40.087,-1957.1139747581,-1968.8747484361,-1980.7296484641,-1816.8268077001 -gdb_117786,CCOC(C)(CO)C#N,2.43631,1.04665,0.91758,2.6335,76.08,-0.2817,0.0135,0.2952,1397.4174,0.167647,-440.29097,-440.280158,-440.279214,-440.326982,38.299,-1878.9602388441,-1889.9504314701,-1901.212335493,-1745.053583298 -gdb_117787,CNC(C)(CCO)C#N,2.45374,0.97203,0.85542,3.415,79.1,-0.2417,0.03,0.2717,1466.7124,0.180388,-420.401961,-420.39091,-420.389966,-420.438178,39.346,-1936.337151768,-1948.0659224871,-1959.920822515,-1795.821571434 -gdb_117788,CNC(C)(COC)C#N,2.47041,1.13295,0.96965,3.3963,79.39,-0.2404,0.0282,0.2686,1348.6024,0.179909,-420.393791,-420.382632,-420.381687,-420.430351,38.951,-1931.2104032381,-1942.871402985,-1954.725675504,-1790.910058491 -gdb_117789,CNCC(C)(NC)C#N,2.21901,1.05327,0.89813,4.7158,83.95,-0.2269,0.0359,0.2628,1455.3206,0.192976,-400.51985,-400.508805,-400.507861,-400.555913,39.591,-1998.042621774,-2010.663710291,-2023.111606324,-1850.692840921 -gdb_117790,CNCC(C)(OC)C#N,2.47699,1.04539,0.8996,2.73,80.23,-0.2338,0.0191,0.2529,1431.4318,0.179999,-420.39893,-420.387909,-420.386965,-420.435054,38.791,-1934.435171989,-1946.182767978,-1958.037668006,-1793.861233318 -gdb_117791,CNCC(N)(CN)C#N,2.56221,1.0065,0.86756,3.9591,79.81,-0.2406,0.0302,0.2708,1449.8457,0.18293,-416.574352,-416.563533,-416.562588,-416.610094,38.99,-1883.638945948,-1895.512671246,-1907.366943765,-1742.465108673 -gdb_117792,CNCC(N)(CO)C#N,2.52947,1.00877,0.86424,3.8138,76.23,-0.2405,0.0277,0.2683,1431.4376,0.169665,-436.450742,-436.439839,-436.438895,-436.486939,38.613,-1818.343496953,-1829.275958751,-1840.537862774,-1684.192740406 -gdb_117793,CNCC(O)(CO)C#N,2.56764,1.04282,0.87636,5.0254,72.81,-0.2598,0.0259,0.2857,1392.7608,0.157981,-456.337165,-456.326904,-456.32596,-456.372538,36.702,-1759.3438457551,-1769.790615587,-1780.459523605,-1631.413585925 -gdb_117794,COC(C)(CCO)C#C,2.18809,1.03377,0.95586,0.64,80.91,-0.2576,0.0394,0.2969,1396.767,0.177975,-424.173502,-424.162246,-424.161302,-424.209809,40.397,-1953.8521829761,-1965.4529418591,-1977.307841887,-1813.753268618 -gdb_117795,COC(C)(CCO)C#N,2.1455,1.05643,0.96382,2.6022,75.82,-0.2676,0.0204,0.288,1379.4352,0.167527,-440.283133,-440.272131,-440.271187,-440.31939,38.468,-1874.0424508111,-1884.913416727,-1896.17532075,-1740.2895349701 -gdb_117796,COCC(C)(CO)C#C,2.16556,1.1213,1.00224,2.3428,81.38,-0.2493,0.0512,0.3005,1352.8759,0.17892,-424.17604,-424.165046,-424.164102,-424.211949,39.688,-1955.4448008181,-1967.2099670591,-1979.064867087,-1815.0961378781 -gdb_117797,COCC(C)(CO)C#N,2.57628,1.01757,0.89014,3.9576,76.16,-0.2736,0.0327,0.3063,1407.6456,0.168113,-440.285032,-440.274209,-440.273265,-440.321132,37.847,-1875.2340904021,-1886.217380429,-1897.479284452,-1741.382655648 -gdb_117798,COCC(C)(OC)C#C,2.23295,1.1108,1.00844,1.9802,81.82,-0.2566,0.0393,0.2959,1357.3002,0.177571,-424.166744,-424.155535,-424.154591,-424.202976,39.804,-1949.6114771541,-1961.2417289601,-1973.096628988,-1809.465499621 -gdb_117799,COCC(C)(OC)C#N,2.46987,1.15708,0.98667,2.3832,75.98,-0.2641,0.0172,0.2813,1316.7797,0.167218,-440.27331,-440.262293,-440.261348,-440.309795,38.008,-1867.8784299041,-1878.7399831851,-1890.001259699,-1734.2685861151 -gdb_117800,COCC(N)(CN)C#N,2.54849,1.11832,0.94641,3.3255,75.58,-0.2435,0.0277,0.2711,1333.0027,0.170038,-436.448251,-436.437399,-436.436455,-436.48437,38.283,-1816.7803720341,-1827.7448367911,-1839.0067408141,-1682.5806697851 -gdb_117801,COCC(N)(CO)C#N,2.59689,1.03063,0.8902,4.9982,72.73,-0.2583,0.0298,0.2881,1385.0827,0.156754,-456.325396,-456.314495,-456.31355,-456.361852,37.67,-1751.9586923341,-1762.003856406,-1772.672136915,-1624.708024751 -gdb_117802,COCC(O)(CN)C#N,2.61515,1.05999,0.89993,5.3627,72.93,-0.2451,0.0321,0.2772,1376.5584,0.157288,-456.329791,-456.319194,-456.318249,-456.36553,37.321,-1754.7165943891,-1764.952521197,-1775.620801706,-1627.016002853 -gdb_117803,COCC(O)(CO)C#C,2.28341,1.09639,0.97166,1.9383,74.38,-0.2501,0.0277,0.2778,1336.926,0.155396,-460.104382,-460.093779,-460.092835,-460.139946,38.268,-1774.1455280471,-1784.37831731,-1795.047225328,-1646.6953126021 -gdb_117804,COCC(O)(CO)C#N,2.26978,1.17655,1.0393,1.9469,68.25,-0.2701,0.0133,0.2834,1255.6204,0.144874,-476.209494,-476.19911,-476.198166,-476.245339,36.267,-1691.5000827111,-1700.9811161921,-1711.0570282051,-1570.603571262 -gdb_117805,NC(CO)(CCO)C#N,2.58371,0.96554,0.84395,2.6399,71.86,-0.2591,0.0265,0.2856,1420.0937,0.157728,-456.336308,-456.325688,-456.324744,-456.372058,37.801,-1758.806070542,-1769.027564643,-1779.696472661,-1631.112381605 -gdb_117806,NCC(N)(CCO)C#N,2.56539,0.96969,0.84537,3.5787,75.5,-0.2522,0.0352,0.2874,1441.8876,0.170368,-436.456803,-436.445999,-436.445055,-436.492626,38.709,-1822.146829002,-1833.141414191,-1844.403318214,-1687.761384089 -gdb_117807,NCC(O)(CCO)C#N,2.43236,1.15822,0.9983,4.0111,71.82,-0.2411,0.0272,0.2683,1275.6085,0.158467,-456.346024,-456.335852,-456.334908,-456.381144,37.106,-1764.902947986,-1775.405566119,-1786.074474137,-1636.813928379 -gdb_117808,OCCC(O)(CO)C#C,2.16292,1.02378,0.92328,2.3624,73.54,-0.2606,0.0202,0.2808,1379.7307,0.155185,-460.108689,-460.097774,-460.096829,-460.144926,39.25,-1776.8482093101,-1786.8852157651,-1797.5534962741,-1649.820307422 -gdb_117809,OCCC(O)(CO)C#N,2.6192,0.97956,0.84436,1.6152,68.43,-0.273,0.0182,0.2913,1398.4429,0.145261,-476.219943,-476.209612,-476.208667,-476.255532,36.646,-1698.0569242521,-1707.57121571,-1717.646500214,-1576.9997704991 -gdb_117810,CC(CO)(CCO)C=O,2.72197,0.89291,0.82158,3.4261,75.27,-0.2543,-0.0355,0.2188,1487.976,0.179356,-461.361985,-461.351111,-461.350166,-461.398258,38.767,-1935.4511090601,-1947.290948872,-1959.145221391,-1795.074835724 -gdb_117811,CCC(C)(CCO)C=O,2.44491,0.94719,0.84528,2.5339,81.88,-0.2504,-0.0269,0.2235,1514.5668,0.202243,-425.435703,-425.424258,-425.423314,-425.472744,40.691,-2118.0430503711,-2131.3023155411,-2144.343207579,-1965.033765847 -gdb_117812,CCC(C)(COC)C=O,2.55048,0.99556,0.88303,2.7653,82.97,-0.242,-0.0179,0.224,1481.4297,0.201704,-425.431619,-425.420142,-425.419197,-425.468691,40.246,-2115.4803036151,-2128.7194884971,-2141.759753026,-1962.49047187 -gdb_117813,CCC(O)(CCO)C=O,1.86836,1.13601,0.89451,2.4931,75.29,-0.2517,-0.0265,0.2253,1425.0165,0.177954,-461.365077,-461.353662,-461.352718,-461.402296,39.824,-1937.3913668881,-1948.8917243311,-1960.746624359,-1797.6087170661 -gdb_117814,CCC(O)(COC)C=O,1.91989,1.22528,0.94386,2.3656,76.14,-0.2406,-0.0234,0.2172,1382.4382,0.178416,-461.362717,-461.351666,-461.350722,-461.399426,38.682,-1935.9104456481,-1947.6392163671,-1959.4941163951,-1795.807766236 -gdb_117815,CCCC(C)(CC)C=O,2.41313,0.95016,0.84836,2.4432,89.41,-0.2444,-0.0214,0.223,1576.0214,0.225467,-389.515172,-389.503423,-389.502479,-389.552591,42.027,-2304.2437959411,-2319.0900313721,-2333.31691542,-2138.3567717191 -gdb_117816,CCCC(C)(CO)C=O,2.46911,0.96549,0.85674,2.8513,82.21,-0.2411,-0.0174,0.2237,1506.7978,0.2019,-425.438964,-425.42738,-425.426436,-425.476324,40.819,-2120.0893572201,-2133.2613986391,-2146.3022906771,-1967.280248067 -gdb_117817,CCCC(C)(OC)C=O,2.16881,1.02957,0.85264,1.7968,83.32,-0.2407,-0.0278,0.2128,1515.7315,0.201347,-425.433939,-425.422434,-425.42149,-425.471077,40.508,-2116.9361244951,-2130.1577391251,-2143.1986311631,-1963.987708344 -gdb_117818,CCCC(O)(CC)C=O,2.27366,0.96954,0.84924,2.9716,82.75,-0.2484,-0.0233,0.2251,1538.8357,0.201431,-425.445215,-425.433612,-425.432667,-425.482508,41.065,-2124.0119159791,-2137.172034727,-2150.212299256,-1971.160763723 -gdb_117819,CCCC(O)(CO)C=O,2.24783,1.00047,0.85825,4.0454,75.38,-0.2518,-0.0276,0.2242,1474.3102,0.178575,-461.367887,-461.356828,-461.355884,-461.404622,39.175,-1939.1546671781,-1950.878417825,-1962.7333178531,-1799.068303 -gdb_117820,CCOC(C)(CC)C=O,1.87074,1.16675,1.13167,2.4109,82.98,-0.2364,-0.0232,0.2132,1360.6404,0.201268,-425.438326,-425.42695,-425.426006,-425.474981,40.566,-2119.6890064781,-2132.9915697691,-2146.032461807,-1966.43750348 -gdb_117821,CCOC(C)(CO)C=O,2.3607,1.06212,0.9093,2.7903,76.06,-0.2383,-0.0249,0.2135,1410.0548,0.177584,-461.359645,-461.348296,-461.347352,-461.396749,39.436,-1933.9827380001,-1945.524511037,-1957.379411065,-1794.1279246431 -gdb_117822,COC(C)(CCO)C=O,1.93238,1.31638,1.10481,3.0208,75.85,-0.2321,-0.0143,0.2177,1263.5405,0.17826,-461.355714,-461.344731,-461.343787,-461.391881,39.009,-1931.5160001211,-1943.2874414521,-1955.1423414801,-1791.0732108311 -gdb_117823,COCC(C)(CO)C=O,2.80244,0.96112,0.87057,3.5824,75.94,-0.2505,-0.0326,0.2179,1439.8858,0.178966,-461.358225,-461.347334,-461.34639,-461.394414,38.25,-1933.0916752201,-1944.920847379,-1956.775747407,-1792.6626911281 -gdb_117824,COCC(C)(OC)C=O,2.48088,1.06152,0.91247,2.4267,76.56,-0.2398,-0.0261,0.2137,1408.0818,0.17749,-461.346761,-461.335467,-461.334523,-461.383742,38.793,-1925.8979120441,-1937.4741980761,-1949.329098104,-1785.9659150801 -gdb_117825,COCC(O)(CO)C=O,2.57646,1.06195,0.90374,3.8018,68.59,-0.2451,-0.0276,0.2175,1359.8578,0.155282,-497.285603,-497.274965,-497.274021,-497.32179,37.094,-1751.1874837731,-1761.397682712,-1772.06659073,-1623.872182763 -gdb_117826,OCCC(O)(CO)C=O,2.78943,0.91864,0.82594,1.164,68.36,-0.2504,-0.0429,0.2074,1434.7028,0.156468,-497.293571,-497.28325,-497.282305,-497.329278,36.917,-1756.1874754851,-1766.596594777,-1777.2648752861,-1628.570970155 -gdb_117827,CC(CCO)(CO)CO,2.42577,0.9136,0.8204,1.9912,77.22,-0.2577,0.047,0.3047,1519.9274,0.203621,-462.546368,-462.535136,-462.534192,-462.582565,41.19,-2050.8104810931,-2064.202778171,-2077.243670209,-1897.015555301 -gdb_117828,CCC(C)(CC)CCO,2.19957,0.93231,0.81592,1.3199,91.9,-0.2607,0.0711,0.3317,1622.1912,0.249602,-390.695757,-390.683663,-390.682719,-390.733026,44.406,-2417.2198887921,-2433.6267391061,-2449.039615164,-2237.8677764481 -gdb_117829,CCC(C)(CC)COC,2.2524,1.00374,0.86141,0.9478,92.74,-0.2512,0.0733,0.3246,1574.2811,0.249231,-390.693047,-390.680974,-390.68003,-390.7304,43.858,-2415.519339402,-2431.9393674051,-2447.352243463,-2236.219937814 -gdb_117830,CCC(C)(CCO)OC,2.00105,1.00919,0.88096,2.0572,84.98,-0.2456,0.0745,0.3202,1533.4122,0.225484,-426.617903,-426.605968,-426.605024,-426.655195,42.964,-2232.0325702571,-2246.7614615051,-2260.9883455531,-2065.8098287201 -gdb_117831,CCC(C)(CO)CCO,2.27668,0.92721,0.81745,2.3526,84.49,-0.2565,0.0543,0.3107,1577.6427,0.226597,-426.620374,-426.608637,-426.607693,-426.657171,42.989,-2233.5831449961,-2248.4362830261,-2262.663167074,-2067.0497865041 -gdb_117832,CCC(C)(CO)COC,2.37177,1.01623,0.88365,2.0999,85.59,-0.2525,0.0698,0.3223,1508.001,0.226454,-426.61845,-426.60689,-426.605946,-426.654865,42.15,-2232.3758176801,-2247.3400248031,-2261.5669088511,-2065.60275075 -gdb_117833,CCC(C)(COC)OC,2.28105,1.05617,0.90224,0.2535,85.96,-0.2471,0.0777,0.3248,1492.2403,0.225038,-426.612482,-426.600559,-426.599615,-426.649674,42.449,-2228.6308439681,-2243.367265324,-2257.594149372,-2062.3453515311 -gdb_117834,CCC(CC)(CCO)O,1.8639,1.05812,0.79664,0.223,85.3,-0.2565,0.0659,0.3223,1590.3339,0.225801,-426.628205,-426.616272,-426.615328,-426.665357,43.388,-2238.4971679751,-2253.227314241,-2267.454198289,-2072.186575178 -gdb_117835,CCC(CC)(COC)O,2.32151,1.01787,0.85915,2.0501,85.78,-0.2526,0.073,0.3256,1534.9069,0.225883,-426.626209,-426.614501,-426.613557,-426.663029,42.515,-2237.2446600111,-2252.1159958021,-2266.34287985,-2070.725734226 -gdb_117836,CCC(O)(CO)CCO,2.36116,0.96007,0.83516,1.379,78.05,-0.256,0.0672,0.3232,1513.801,0.202173,-462.551711,-462.539902,-462.538957,-462.589041,42.148,-2054.1632616801,-2067.1934860651,-2080.233750594,-1901.079303585 -gdb_117837,CCC(O)(CO)COC,2.49302,1.04126,0.87311,2.8229,78.86,-0.2527,0.0703,0.3231,1466.7884,0.203374,-462.554117,-462.543042,-462.542098,-462.590298,40.228,-2055.6730483341,-2069.1638643251,-2082.2047563631,-1901.868082398 -gdb_117838,CCCC(C)(CC)CC,2.17849,0.93174,0.81468,0.0425,99.13,-0.2917,0.0723,0.3641,1687.6805,0.272979,-354.775948,-354.763635,-354.762691,-354.813402,45.677,-2603.8736958601,-2621.9208547001,-2638.519722768,-2411.5227345811 -gdb_117839,CCCC(C)(CC)CO,2.29868,0.93028,0.82688,1.3054,92.38,-0.2636,0.0689,0.3325,1632.9214,0.249532,-390.700018,-390.687864,-390.68692,-390.737612,44.407,-2419.8937046411,-2436.2629044151,-2451.675780473,-2240.7455327221 -gdb_117840,CCCC(C)(CC)OC,2.4219,0.94766,0.84897,0.9783,92.3,-0.2453,0.0739,0.3192,1605.1856,0.248695,-390.697102,-390.684871,-390.683927,-390.734624,44.291,-2418.063888397,-2434.3847699781,-2449.797646036,-2238.8705358301 -gdb_117841,CCCC(C)(CO)CO,2.42127,0.92144,0.82688,2.3171,84.99,-0.251,0.06,0.3109,1578.0455,0.227027,-426.625733,-426.614271,-426.613327,-426.66198,42.458,-2236.9459657271,-2251.9716687321,-2266.1985527801,-2070.0674772851 -gdb_117842,CCCC(C)(CO)OC,2.49228,0.9472,0.85059,2.3215,85.52,-0.2418,0.0663,0.3081,1551.9239,0.225454,-426.617928,-426.606099,-426.605155,-426.654739,42.877,-2232.0482579821,-2246.8436651841,-2261.0705492321,-2065.5236846161 -gdb_117843,CCCC(CC)(CC)O,1.84708,1.05319,0.79473,1.2811,92.6,-0.2572,0.0662,0.3235,1658.0278,0.249202,-390.707927,-390.695751,-390.694807,-390.745376,44.662,-2424.856673322,-2441.212067898,-2456.624943956,-2245.6175125981 -gdb_117844,CCCC(O)(CC)CO,1.92363,1.05776,0.80574,2.3033,85.49,-0.2532,0.0624,0.3157,1591.8068,0.226165,-426.634369,-426.622583,-426.621639,-426.671562,42.972,-2242.3651334511,-2257.1875235401,-2271.4144075881,-2076.080268523 -gdb_117845,CCCC(CO)(CO)O,2.35748,0.98023,0.83903,2.1193,78.28,-0.2549,0.0638,0.3187,1514.4243,0.202704,-462.557526,-462.545935,-462.544991,-462.594441,41.737,-2057.8122265151,-2070.979247862,-2084.0201399,-1904.467852185 -gdb_117846,CCC(C)(CC)OCC,1.63126,1.23116,0.96617,0.9687,92.58,-0.244,0.0785,0.3225,1510.5978,0.248648,-390.702527,-390.69039,-390.689446,-390.739903,44.356,-2421.468124722,-2437.847992149,-2453.260868207,-2242.183155841 -gdb_117847,CCOC(C)(CC)CO,1.6877,1.23498,0.99734,2.138,85.35,-0.2482,0.073,0.3211,1442.3953,0.22586,-426.628302,-426.616715,-426.615771,-426.66496,42.51,-2238.5580363481,-2253.505300728,-2267.732184776,-2071.937454105 -gdb_117848,CCOC(C)(CO)CO,2.25935,1.04556,0.91058,1.897,78.3,-0.2437,0.0554,0.2991,1447.9535,0.201823,-462.547252,-462.535508,-462.534564,-462.584414,41.856,-2051.3651990491,-2064.4362115191,-2077.477103557,-1898.175819442 -gdb_117849,COC(C)(CO)CCO,2.04289,1.0213,0.89907,2.3347,77.79,-0.2481,0.0689,0.317,1468.8369,0.202667,-462.543236,-462.531856,-462.530912,-462.579763,41.152,-2048.8451229051,-2062.144548651,-2075.185440689,-1895.257275083 -gdb_117850,CC(CO)(CO)COC,2.49405,0.98427,0.87038,3.0761,78.29,-0.2553,0.0491,0.3045,1470.2699,0.202941,-462.542164,-462.530819,-462.529875,-462.578609,40.756,-2048.1724332571,-2061.493821818,-2074.534713856,-1894.533129697 -gdb_117851,COCC(C)(CO)OC,2.55017,1.03038,0.90432,2.8611,78.79,-0.2494,0.0666,0.316,1432.5438,0.202231,-462.535262,-462.523969,-462.523025,-462.571418,40.567,-2043.8413661391,-2057.1953851681,-2070.236277206,-1890.0207124781 -gdb_117852,COCC(CO)(CO)O,2.25066,1.09157,0.97791,2.1892,71.02,-0.2455,0.0656,0.311,1352.0884,0.180112,-498.476512,-498.465698,-498.464754,-498.512969,38.889,-1870.6419795401,-1882.518842383,-1894.373742411,-1730.125144188 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-gdb_118017,COCC(C)C(O)C#N,3.45232,0.80705,0.68601,3.7373,76.82,-0.265,0.0092,0.2742,1631.5576,0.168035,-440.283115,-440.272261,-440.271317,-440.319634,37.685,-1874.0311556491,-1884.994992897,-1896.25689692,-1740.442647166 -gdb_118018,COCC(N)C(N)C#N,3.55854,0.80406,0.68597,4.7498,77.27,-0.2492,0.0309,0.2802,1632.4204,0.170178,-436.448965,-436.438096,-436.437151,-436.485476,37.911,-1817.22841346,-1828.182210564,-1839.443487078,-1683.274694739 -gdb_118019,COCC(N)C(O)C#N,3.12264,0.95285,0.75829,5.627,73.16,-0.254,0.0196,0.2736,1476.7772,0.157803,-456.330677,-456.320285,-456.31934,-456.366598,36.663,-1755.272567363,-1765.6371335161,-1776.3054140251,-1627.686182465 -gdb_118020,COCC(O)C(C)C#C,3.16662,0.90201,0.73244,0.7512,82.16,-0.2583,0.0444,0.3027,1567.5916,0.178745,-424.179712,-424.168695,-424.167751,-424.21624,39.426,-1957.7490138661,-1969.4997474,-1981.354647428,-1817.788778997 -gdb_118021,COCC(O)C(C)C#N,3.5671,0.81247,0.68999,6.165,77.01,-0.2774,0.0398,0.3172,1629.3511,0.168532,-440.287785,-440.277116,-440.276172,-440.324073,37.326,-1876.9616226791,-1888.041549092,-1899.303453115,-1743.228159617 -gdb_118022,COCC(O)C(N)C#N,3.68404,0.81158,0.69182,5.0024,73.66,-0.2694,0.0261,0.2955,1605.0536,0.157757,-456.33161,-456.321039,-456.320095,-456.367818,36.856,-1755.8580332601,-1766.110275302,-1776.77918332,-1628.451743445 -gdb_118023,COCC(O)C(O)C#C,3.69399,0.81312,0.69509,1.7205,75.14,-0.2617,0.0288,0.2905,1609.5922,0.15511,-460.102358,-460.091524,-460.09058,-460.138686,38.223,-1772.8754498311,-1782.963284515,-1793.632192533,-1645.9046512621 -gdb_118024,COCC(O)C(O)C#N,3.71966,0.8128,0.69458,5.1873,69.97,-0.2796,0.0078,0.2873,1582.5501,0.144749,-476.208303,-476.197831,-476.196887,-476.244454,36.192,-1690.7527194921,-1700.178532181,-1710.254444194,-1570.0482257971 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-gdb_118065,CCCC(O)C(C)CO,3.5094,0.68354,0.60044,0.1881,86.03,-0.2567,0.0733,0.33,1937.8386,0.22608,-426.629968,-426.618032,-426.617087,-426.667599,42.828,-2239.6034663421,-2254.3317300811,-2268.5579866201,-2073.593450356 -gdb_118066,CCCC(O)C(C)OC,2.6896,0.79375,0.69911,2.2333,86.39,-0.2513,0.0772,0.3285,1793.4214,0.225906,-426.628496,-426.616678,-426.615734,-426.666098,42.142,-2238.6797730941,-2253.482082895,-2267.708966943,-2072.651559347 -gdb_118067,CCCC(O)C(O)CC,3.52513,0.69017,0.60769,0.0657,86.17,-0.2485,0.068,0.3166,1954.1823,0.225822,-426.636155,-426.624241,-426.623297,-426.673622,42.934,-2243.485864525,-2258.227933462,-2272.45481751,-2077.3729370631 -gdb_118068,CCCC(O)C(O)CO,3.66607,0.68931,0.6065,2.2083,78.94,-0.2605,0.0604,0.3209,1884.7271,0.203146,-462.559786,-462.548449,-462.547505,-462.596727,40.929,-2059.2303968551,-2072.556805488,-2085.5976975261,-1905.902337759 -gdb_118069,CCOC(C)C(C)CC,3.11616,0.76225,0.64916,0.9381,93.89,-0.2454,0.0851,0.3305,1883.2488,0.248889,-390.702235,-390.690054,-390.68911,-390.740391,43.797,-2421.284892094,-2437.637149125,-2453.050025183,-2242.489380233 -gdb_118070,CCOC(C)C(C)CO,3.15743,0.76516,0.65045,2.1767,86.74,-0.247,0.0769,0.324,1812.5021,0.225315,-426.623655,-426.611627,-426.610683,-426.661721,42.605,-2235.6420020251,-2250.312534936,-2264.539418984,-2069.904952454 -gdb_118071,CCOC(C)C(C)OC,3.23474,0.79554,0.67516,0.1154,87.23,-0.247,0.09,0.3371,1782.9596,0.224704,-426.620824,-426.608679,-426.607735,-426.659502,42.317,-2233.8655240461,-2248.4626384041,-2262.689522452,-2068.5125099831 -gdb_118072,CCOC(C)C(O)CC,2.19369,0.92497,0.76651,2.3234,86.42,-0.25,0.0785,0.3286,1679.3468,0.225795,-426.633887,-426.622105,-426.621161,-426.671533,42.225,-2242.0626741131,-2256.8875742381,-2271.114458286,-2076.062070762 -gdb_118073,CCOC(C)C(O)CO,2.23991,0.92699,0.77137,3.453,78.97,-0.2447,0.0727,0.3174,1610.3203,0.203023,-462.557414,-462.546141,-462.545197,-462.594693,40.309,-2057.7419455071,-2071.1085147161,-2084.149406754,-1904.6259844531 -gdb_118074,COC(C)C(C)CCO,3.36906,0.71234,0.61582,0.6237,86.46,-0.2485,0.0796,0.3281,1875.4403,0.225707,-426.617021,-426.605065,-426.604121,-426.654755,42.415,-2231.4791073191,-2246.1948208781,-2260.421704926,-2065.5337247601 -gdb_118075,COC(C)C(O)CCO,2.72731,0.79103,0.69793,1.2401,79.09,-0.2512,0.0754,0.3266,1724.4619,0.202463,-462.548674,-462.537039,-462.536095,-462.586197,40.903,-2052.2575168471,-2065.396927798,-2078.437819836,-1899.294667989 -gdb_118076,COCC(C)C(C)CO,3.48984,0.70829,0.61603,0.3813,86.71,-0.2505,0.078,0.3285,1875.9241,0.225978,-426.61419,-426.602215,-426.601271,-426.652173,42.251,-2229.7026293401,-2244.4064202281,-2258.633304276,-2063.913496522 -gdb_118077,COCC(C)C(C)OC,3.46666,0.74471,0.64389,1.9448,87.3,-0.2492,0.083,0.3322,1836.3779,0.22513,-426.611227,-426.599201,-426.598257,-426.64923,41.988,-2227.8433201731,-2242.5151081021,-2256.74199215,-2062.0667375351 -gdb_118078,COCC(C)C(O)CO,3.57805,0.71861,0.62491,2.157,79.3,-0.2547,0.0621,0.3167,1817.2418,0.203088,-462.546313,-462.535033,-462.534089,-462.583142,40.302,-2050.7759680981,-2064.1381447441,-2077.179036782,-1897.377627994 -gdb_118079,COCC(O)C(C)CO,3.77031,0.70988,0.62438,2.8663,79.45,-0.2549,0.0776,0.3324,1824.4465,0.202938,-462.546372,-462.534948,-462.534004,-462.583371,40.613,-2050.8129911291,-2064.084806479,-2077.125698517,-1897.521327555 -gdb_118080,COCC(O)C(C)OC,2.08796,0.99103,0.84284,2.1354,79.33,-0.2498,0.0809,0.3307,1551.6515,0.202165,-462.541653,-462.530036,-462.529092,-462.579329,40.409,-2047.8517761581,-2061.002482271,-2074.0433743091,-1894.984936177 -gdb_118081,COCC(O)C(O)CO,4.02678,0.7206,0.63477,0.3669,72.55,-0.2592,0.0625,0.3216,1763.5824,0.179681,-498.475091,-498.464026,-498.463082,-498.511739,39.066,-1869.7502892511,-1881.469647335,-1893.324547363,-1729.353308118 -gdb_118082,OCCC(O)C(O)CO,3.73906,0.69003,0.60681,2.1315,71.75,-0.2569,0.0592,0.3161,1807.7637,0.179504,-498.479392,-498.468127,-498.467183,-498.516323,39.92,-1872.4492054601,-1884.043061744,-1895.897961772,-1732.229809374 -gdb_118083,CC(CCO)C1(C)CC1,2.75972,0.85506,0.76325,1.4168,88.98,-0.2605,0.0805,0.341,1635.719,0.227102,-389.477053,-389.466008,-389.465064,-389.513619,41.061,-2280.3237803701,-2295.611782137,-2309.838666185,-2113.901490971 -gdb_118084,CC(CCO)C1(C)CO1,2.70415,0.84889,0.7929,2.6076,81.83,-0.2585,0.0786,0.3371,1586.0888,0.202762,-425.407235,-425.396241,-425.395297,-425.443781,39.646,-2100.1791241591,-2113.721395888,-2126.7622879261,-1946.85922268 -gdb_118085,CC(CCO)C1(O)CC1,2.95959,0.85096,0.74321,0.6405,81.69,-0.2582,0.0703,0.3285,1604.4794,0.203407,-425.403977,-425.393191,-425.392247,-425.440441,39.992,-2098.1346998371,-2111.807493438,-2124.8483854761,-1944.76334262 -gdb_118086,CC1(CC1)C(O)CCO,2.90137,0.82279,0.78924,0.239,82,-0.257,0.0693,0.3263,1597.889,0.20331,-425.408146,-425.397201,-425.396257,-425.444453,40.045,-2100.7507848581,-2114.3238045281,-2127.364696566,-1947.2809087281 -gdb_118087,CC1(CN1)C(O)CCO,3.14828,0.87261,0.75882,1.7111,78.7,-0.2468,0.0712,0.318,1559.4085,0.192944,-441.455347,-441.445017,-441.444073,-441.490892,38.284,-1981.7656658231,-1994.835423275,-2007.283319308,-1834.195001802 -gdb_118088,CC1(CO1)C(O)CCO,3.17952,0.87779,0.76119,1.4617,74.89,-0.2591,0.0804,0.3395,1536.2755,0.17997,-461.337581,-461.327257,-461.326312,-461.373211,37.762,-1920.1373794241,-1932.322349186,-1944.176621705,-1779.357617801 -gdb_118089,CCCC(C)C1(C)CC1,2.67109,0.83078,0.78211,0.099,96.2,-0.261,0.0835,0.3446,1708.8941,0.250363,-353.560529,-353.549197,-353.548253,-353.597092,42.439,-2469.038954503,-2485.9245941841,-2501.337470242,-2289.499844477 -gdb_118090,CCCC(C)C1(C)CO1,2.76652,0.87469,0.77879,1.6945,89.14,-0.257,0.0849,0.3419,1643.2092,0.226567,-389.484934,-389.473893,-389.472948,-389.5216,40.691,-2285.2691787991,-2300.5596906021,-2314.785947141,-2118.9096403 -gdb_118091,CCCC(C)C1(O)CC1,2.79131,0.8429,0.78525,1.2451,89.29,-0.2349,0.0674,0.3024,1656.8007,0.225715,-389.484806,-389.473298,-389.472354,-389.522013,41.854,-2285.1888576471,-2300.1863227471,-2314.413206795,-2119.1688015171 -gdb_118092,CCCC(O)C1(C)CC1,2.86096,0.823,0.78994,1.4199,89.24,-0.2574,0.0707,0.3281,1666.4796,0.226691,-389.487965,-389.476803,-389.475859,-389.524398,41.328,-2287.171158578,-2302.3857417921,-2316.61262584,-2120.6654104821 -gdb_118093,CCCC(O)C1(C)CN1,3.05641,0.86492,0.75474,1.8495,85.7,-0.2361,0.0569,0.293,1636.8131,0.215663,-405.529884,-405.518901,-405.517957,-405.566215,40.324,-2164.871537005,-2179.3092640771,-2192.94315212,-2004.679156958 -gdb_118094,CCCC(O)C1(C)CO1,3.12161,0.87722,0.7639,1.6919,82.19,-0.26,0.0852,0.3452,1604.138,0.203345,-425.417495,-425.406942,-425.405997,-425.45333,39.053,-2106.617366499,-2120.4363696971,-2133.4766342261,-1952.851306121 -gdb_118095,CCCC(O)C1(O)CC1,3.03494,0.83306,0.78775,2.0873,82.31,-0.2536,0.063,0.3167,1615.9747,0.203547,-425.415818,-425.40524,-425.404296,-425.451524,39.631,-2105.5650339061,-2119.368349379,-2132.409241417,-1951.718024867 -gdb_118096,CCOC(C)C1(C)CC1,2.62412,1.02382,0.8442,1.0921,89.99,-0.2459,0.0853,0.3312,1530.1319,0.226423,-389.483203,-389.47219,-389.471246,-389.519512,40.805,-2284.1829607201,-2299.491042775,-2313.717926823,-2117.599401508 -gdb_118097,CCOC(C)C1(C)CN1,2.66806,0.9348,0.86676,2.145,86.38,-0.24,0.0726,0.3127,1532.8791,0.21489,-405.524684,-405.513648,-405.512704,-405.561311,40.075,-2161.608490205,-2176.0129593,-2189.646847343,-2001.601852822 -gdb_118098,CCOC(C)C1(C)CO1,2.75143,0.92298,0.86207,1.6387,82.6,-0.2518,0.0836,0.3354,1521.1153,0.202191,-425.408953,-425.398023,-425.397079,-425.445519,39.352,-2101.2571846211,-2114.8396169261,-2127.880508964,-1947.9498333221 -gdb_118099,CCOC(C)C1(O)CC1,2.67122,1.0253,0.84256,1.5485,82.66,-0.2475,0.0739,0.3213,1483.2274,0.202544,-425.408408,-425.397603,-425.396659,-425.444617,39.798,-2100.9151922161,-2114.576063146,-2127.616955184,-1947.3838202041 -gdb_118100,COCC(C)C1(C)CC1,2.82812,0.86414,0.82021,0.9957,89.79,-0.2501,0.0857,0.3358,1606.5267,0.226793,-389.475085,-389.464063,-389.463119,-389.511268,40.574,-2279.088842658,-2294.3912771321,-2308.61816118,-2112.426217312 -gdb_118101,COCC(C)C1(C)CO1,2.88285,0.92643,0.80868,1.169,82.35,-0.25,0.0855,0.3355,1544.2532,0.202409,-425.400808,-425.38984,-425.388896,-425.437526,39.132,-2096.1461238161,-2109.704710779,-2122.745602817,-1942.934153885 -gdb_118102,COCC(C)C1(O)CC1,2.96652,0.87448,0.81971,0.3991,82.75,-0.2478,0.0723,0.3201,1556.9038,0.202783,-425.402162,-425.391336,-425.390392,-425.438188,39.573,-2096.995771002,-2110.6434642431,-2123.6843562811,-1943.3495648431 -gdb_118103,COCC(O)C1(C)CC1,2.24074,1.11676,0.94162,1.8021,82.33,-0.2557,0.0678,0.3236,1411.1928,0.202977,-425.399099,-425.388218,-425.387273,-425.435469,39.506,-2095.073710935,-2108.686891181,-2121.72715571,-1941.6433678721 -gdb_118104,COCC(O)C1(C)CN1,2.4433,1.13037,0.90087,2.6385,79,-0.2339,0.065,0.2989,1399.1142,0.192301,-441.442472,-441.431926,-441.430982,-441.478252,38.388,-1973.6864874481,-1986.620702956,-1999.068598989,-1826.263288042 -gdb_118105,COCC(O)C1(C)CO1,2.81642,1.06175,0.85922,1.2983,75.31,-0.2593,0.0794,0.3387,1407.6766,0.179788,-461.329523,-461.319285,-461.318341,-461.365099,37.148,-1915.0809119021,-1927.319847438,-1939.174747466,-1774.267264793 -gdb_118106,COCC(O)C1(O)CC1,2.29741,1.13492,0.92534,0.8101,75.3,-0.253,0.0616,0.3146,1375.6594,0.179596,-461.32618,-461.315668,-461.314723,-461.362096,38.058,-1912.9831493151,-1925.050147385,-1936.904419904,-1772.382855266 -gdb_118107,OCCC(O)C1(O)CC1,3.07808,0.83324,0.78655,1.0191,75.05,-0.2553,0.0622,0.3176,1547.5996,0.180184,-461.336099,-461.325742,-461.324798,-461.371643,38.343,-1919.2074110861,-1931.371673051,-1943.226573079,-1778.373683689 -gdb_118108,CC(CCO)C1CC1C,2.43161,0.85817,0.69427,1.2246,89.59,-0.261,0.0808,0.3417,1724.0683,0.227208,-389.479736,-389.468559,-389.467615,-389.516493,40.859,-2282.0073870171,-2297.2125575961,-2311.439441644,-2115.7049518371 -gdb_118109,CC(CCO)C1CC1O,2.50928,0.87795,0.70923,2.9806,82.25,-0.2505,0.0741,0.3246,1647.6642,0.203799,-425.404002,-425.393182,-425.392238,-425.440426,39.527,-2098.1503875621,-2111.8018458571,-2124.8427378951,-1944.753929985 -gdb_118110,CC(CCO)C1CN1C,2.54983,0.86703,0.7045,2.5274,86.4,-0.2203,0.0781,0.2984,1678.0295,0.215394,-405.510819,-405.4998,-405.498856,-405.547478,39.879,-2152.9080779201,-2167.323214668,-2180.957102711,-1992.921520825 -gdb_118111,CC(CCO)C1OC1C,2.61892,0.81787,0.68539,1.7636,82.49,-0.2568,0.077,0.3337,1708.7528,0.203037,-425.408033,-425.396994,-425.396049,-425.445087,39.324,-2100.6798763411,-2114.193910165,-2127.2341746941,-1947.678749434 -gdb_118112,CC(CCO)N1CC1C,2.04788,1.09177,0.79918,1.4983,86.38,-0.2243,0.081,0.3054,1531.8001,0.215447,-405.515973,-405.50511,-405.504166,-405.552028,39.965,-2156.142259306,-2170.6552874581,-2184.289175501,-1995.7766867751 -gdb_118113,CC1CC1C(O)CCO,3.45458,0.73596,0.66482,0.342,82.69,-0.2555,0.0731,0.3286,1762.7923,0.20351,-425.407314,-425.396237,-425.395293,-425.444128,39.783,-2100.2286973701,-2113.7188858521,-2126.75977789,-1947.076968303 -gdb_118114,CC1NC1C(O)CCO,3.39181,0.73755,0.67311,1.4137,79.42,-0.2447,0.0696,0.3143,1738.4509,0.192259,-441.450115,-441.439206,-441.438261,-441.486982,38.875,-1978.482538735,-1991.1889684761,-2003.636237,-1831.741441612 -gdb_118115,CC1OC1C(O)CCO,3.25028,0.74726,0.68936,1.7007,75.72,-0.2571,0.0655,0.3226,1702.8808,0.179397,-461.332959,-461.322147,-461.321203,-461.369813,38.146,-1917.2370328261,-1929.115778196,-1940.9706782241,-1777.2253422191 -gdb_118116,CCCC(C)C1CC1C,3.03102,0.74021,0.66989,0.1114,97,-0.2609,0.0863,0.3472,1874.5965,0.250477,-353.559971,-353.548527,-353.547583,-353.596998,42.192,-2468.6888044811,-2485.5041631541,-2500.917039212,-2289.440858631 -gdb_118117,CCCC(C)C1CC1O,3.10725,0.75232,0.67983,1.3676,89.88,-0.2525,0.0794,0.3319,1799.1283,0.226937,-389.483288,-389.472159,-389.471214,-389.520046,40.901,-2284.2362989851,-2299.4715899961,-2313.697846535,-2117.9344913141 -gdb_118118,CCCC(C)C1CN1C,3.1599,0.75189,0.67708,1.2961,93.74,-0.2191,0.0828,0.3019,1826.8078,0.238723,-369.591204,-369.579923,-369.578979,-369.628065,41.194,-2339.6836217341,-2355.7120841211,-2370.531964174,-2166.7088833571 -gdb_118119,CCCC(C)C1OC1C,2.94759,0.75752,0.68994,1.7217,90.04,-0.256,0.0846,0.3406,1810.7458,0.226429,-389.488348,-389.477083,-389.476139,-389.525472,40.616,-2287.411494525,-2302.5614443121,-2316.78832836,-2121.3393551481 -gdb_118120,CCCC(O)C1CC1C,3.40266,0.73797,0.66703,1.3539,90.04,-0.2545,0.0756,0.3301,1834.5501,0.226916,-389.487201,-389.475918,-389.474974,-389.524126,41.046,-2286.6917417021,-2301.830396327,-2316.057280375,-2120.4947280341 -gdb_118121,CCCC(O)C1CC1O,3.66741,0.75209,0.67513,2.6615,82.61,-0.2522,0.0611,0.3133,1752.6098,0.204218,-425.41303,-425.402572,-425.401628,-425.448895,38.909,-2103.8155388141,-2117.6941553671,-2130.7350474051,-1950.068303706 -gdb_118122,CCCC(O)C1CN1C,3.54075,0.74996,0.67716,1.289,86.87,-0.2244,0.0709,0.2953,1784.0971,0.215184,-405.518495,-405.507432,-405.506488,-405.555116,39.997,-2157.724837004,-2172.112363356,-2185.746251399,-1997.714434567 -gdb_118123,CCCC(O)C1NC1C,3.32017,0.74023,0.6764,2.1717,86.76,-0.2426,0.0715,0.3141,1808.3836,0.215654,-405.530082,-405.51896,-405.518016,-405.567079,40.15,-2164.9957837871,-2179.346287108,-2192.980175151,-2005.221324734 -gdb_118124,CCCC(O)C1OC1C,3.17802,0.75037,0.69263,1.0476,83.04,-0.2561,0.068,0.324,1771.456,0.202807,-425.413261,-425.402234,-425.40129,-425.450225,39.428,-2103.960493393,-2117.4820573251,-2130.5229493631,-1950.902890676 -gdb_118125,CCOC(C)C1CC1C,2.00888,1.16929,0.86145,1.0751,90.25,-0.2435,0.0816,0.3251,1508.8171,0.226663,-389.480654,-389.469536,-389.468592,-389.517464,40.517,-2282.5834402791,-2297.825633889,-2312.052517937,-2116.314263076 -gdb_118126,CCOC(C)C1CC1O,2.07448,1.24094,0.87954,2.7681,82.83,-0.2213,0.0741,0.2955,1426.3309,0.203649,-425.406254,-425.395739,-425.394795,-425.442384,38.738,-2099.5635378301,-2113.4063863701,-2126.447278408,-1945.982592607 -gdb_118127,CCOC(C)C1CN1C,2.09699,1.15757,0.87564,1.984,86.95,-0.2141,0.0774,0.2914,1473.2317,0.214749,-405.511931,-405.500894,-405.49995,-405.548871,39.615,-2153.6058679281,-2168.0097095141,-2181.643597557,-1993.795640862 -gdb_118128,CCOC(C)C1NC1C,2.56793,0.98412,0.84166,1.2901,86.69,-0.2432,0.0731,0.3162,1530.172,0.2152,-405.519947,-405.508819,-405.507875,-405.557107,39.767,-2158.6359800721,-2172.9827183391,-2186.616606382,-1998.963804986 -gdb_118129,CCOC(C)C1OC1C,2.56161,1.01382,0.84766,1.8387,82.79,-0.2506,0.0793,0.3299,1493.3344,0.202532,-425.403762,-425.392824,-425.39188,-425.440598,38.952,-2097.999785402,-2111.5771976351,-2124.618089673,-1944.8618615331 -gdb_118130,CN1CC1C(O)CCO,3.59717,0.74805,0.67501,1.0795,79.56,-0.2262,0.0688,0.295,1712.4648,0.191747,-441.438516,-441.42765,-441.426706,-441.475047,38.741,-1971.204061844,-1983.9374744721,-1996.385370505,-1824.252121697 -gdb_118131,COCC(C)C1CC1C,3.19279,0.77189,0.70054,0.9284,90.58,-0.2495,0.0873,0.3368,1764.5988,0.226805,-389.475002,-389.46384,-389.462896,-389.511712,40.367,-2279.0367594111,-2294.2513426251,-2308.478226673,-2112.7048313081 -gdb_118132,COCC(C)C1CC1O,3.2776,0.78536,0.71139,2.0794,83.48,-0.2476,0.0788,0.3264,1690.0516,0.203235,-425.39799,-425.387146,-425.386201,-425.434421,39.074,-2094.3778034541,-2108.014201533,-2121.054466062,-1940.98573844 -gdb_118133,COCC(C)C1CN1C,3.33642,0.78448,0.70901,1.3677,87.37,-0.2224,0.0847,0.307,1716.5328,0.215049,-405.505826,-405.494836,-405.493892,-405.542365,39.358,-2149.7749254831,-2164.2082599921,-2177.842148035,-1989.7130673081 -gdb_118134,COCC(C)C1OC1C,3.15064,0.78469,0.71967,1.0355,83.58,-0.2528,0.0879,0.3407,1706.0121,0.202648,-425.402919,-425.391906,-425.390962,-425.439856,38.832,-2097.4707953151,-2111.001144373,-2124.042036411,-1944.396249855 -gdb_118135,COCC(C)N1CC1C,2.77853,1.0293,0.87123,2.0178,86.74,-0.2205,0.081,0.3014,1462.9999,0.21511,-405.508254,-405.497399,-405.496455,-405.544297,39.399,-2151.2985173351,-2165.8165655591,-2179.450453602,-1990.925414696 -gdb_118136,COCC(O)C1CC1C,2.66664,0.93818,0.76672,1.6202,83.14,-0.2528,0.072,0.3247,1590.0012,0.202973,-425.39834,-425.387212,-425.386267,-425.435426,39.364,-2094.5974316041,-2108.055617127,-2121.095881656,-1941.6163849851 -gdb_118137,COCC(O)C1CC1O,1.77219,1.55648,0.96286,1.4999,74.59,-0.2273,0.0646,0.2919,1284.0317,0.180996,-461.319433,-461.309342,-461.308398,-461.35518,36.971,-1908.7493460921,-1921.0805254511,-1932.9354254791,-1768.0430030221 -gdb_118138,COCC(O)C1CN1C,2.7088,0.96695,0.78383,1.8067,80.02,-0.224,0.0673,0.2913,1537.0386,0.191352,-441.429784,-441.418939,-441.417995,-441.46646,38.25,-1965.7246532561,-1978.4712435731,-1990.919139606,-1818.863701914 -gdb_118139,COCC(O)C1NC1C,3.57145,0.77204,0.70883,1.7846,80.38,-0.2451,0.0759,0.321,1695.6937,0.192469,-441.44576,-441.43511,-441.434166,-441.482431,37.902,-1975.7497370401,-1988.6186916121,-2001.066587645,-1828.8856481531 -gdb_118140,COCC(O)C1OC1C,3.52896,0.77679,0.72045,1.1576,76.7,-0.262,0.0725,0.3345,1665.7121,0.179566,-461.328687,-461.318126,-461.317182,-461.365282,37.212,-1914.5563143781,-1926.5925645071,-1938.4474645351,-1774.38209894 -gdb_118141,OCCC(O)C1CC1O,2.3081,0.95827,0.76825,1.5257,75.18,-0.2522,0.0722,0.3245,1531.0721,0.18035,-461.326544,-461.316013,-461.315069,-461.3627,38.252,-1913.2115625911,-1925.26663799,-1937.121538018,-1772.7618707021 -gdb_118142,CC(CCO)C1CCC1,3.15999,0.75938,0.64351,1.3068,89.63,-0.261,0.0808,0.3418,1807.8455,0.228289,-389.481246,-389.47058,-389.469636,-389.517509,39.191,-2282.954925607,-2298.480753285,-2312.707637333,-2116.3425009811 -gdb_118143,CC(CCO)C1CCO1,3.08302,0.80807,0.67843,2.6122,82.48,-0.2414,0.0814,0.3228,1703.026,0.204478,-425.405122,-425.394595,-425.393651,-425.441622,37.501,-2098.8531976421,-2112.688516074,-2125.729408112,-1945.504430749 -gdb_118144,CC(CCO)C1COC1,3.18662,0.76411,0.65037,2.6481,81.84,-0.242,0.0708,0.3128,1741.7951,0.204552,-425.399199,-425.388694,-425.38775,-425.435712,37.349,-2095.1364618351,-2108.985585465,-2122.026477503,-1941.7958525591 -gdb_118145,CCCC(C)C1CCC1,3.11897,0.76003,0.64468,0.0252,96.88,-0.2789,0.0867,0.3656,1878.7766,0.251713,-353.561257,-353.550391,-353.549447,-353.597643,40.449,-2469.4957810551,-2486.6738399301,-2502.086715988,-2289.8456019361 -gdb_118146,CCCC(C)C1CCO1,3.78494,0.74147,0.69935,1.5347,89.57,-0.2402,0.0815,0.3217,1774.9128,0.227949,-389.483537,-389.472805,-389.471861,-389.52047,38.677,-2284.3925487261,-2299.8769608101,-2314.103844858,-2118.2005551301 -gdb_118147,CCCC(C)C1COC1,3.14906,0.76425,0.65101,1.9998,89.05,-0.2412,0.0735,0.3146,1813.3985,0.227998,-389.479339,-389.468639,-389.467695,-389.515949,38.606,-2281.758265944,-2297.2627583161,-2311.489642364,-2115.363586941 -gdb_118148,CCCC(O)C1CCC1,3.45904,0.74521,0.64566,1.3804,89.84,-0.2546,0.0719,0.3265,1845.1077,0.228029,-389.488418,-389.477719,-389.476775,-389.524816,39.319,-2287.4554201551,-2302.960540036,-2317.187424084,-2120.927709244 -gdb_118149,CCCC(O)C1CCO1,4.1916,0.74962,0.72031,1.5529,82.61,-0.2519,0.0723,0.3242,1707.6482,0.204978,-425.415431,-425.405278,-425.404333,-425.451316,36.952,-2105.3221879231,-2119.392194721,-2132.4324592501,-1951.587502995 -gdb_118150,CCCC(O)C1COC1,3.48247,0.75543,0.66027,2.5146,82.1,-0.2437,0.063,0.3068,1765.891,0.204326,-425.406289,-425.395782,-425.394837,-425.44305,37.405,-2099.5855006451,-2113.433369257,-2126.473633786,-1946.4005136011 -gdb_118151,CCOC(C)C1CCC1,2.36759,1.00642,0.82048,1.0521,90.09,-0.2469,0.0838,0.3307,1571.8094,0.227646,-389.483962,-389.473304,-389.47236,-389.52053,38.894,-2284.6592400511,-2300.190087801,-2314.416971849,-2118.23820567 -gdb_118152,CCOC(C)C1CCO1,3.12675,0.88157,0.73242,1.455,82.97,-0.2407,0.0821,0.3228,1630.3616,0.203713,-425.406443,-425.395874,-425.39493,-425.443393,37.29,-2099.6821370311,-2113.4911000851,-2126.531992123,-1946.6157491881 -gdb_118153,CCOC(C)C1COC1,2.30388,1.06586,0.84666,2.911,82.4,-0.2353,0.0737,0.3091,1488.9186,0.204003,-425.401261,-425.390822,-425.389877,-425.437894,37.015,-2096.430385393,-2110.3209246171,-2123.361189146,-1943.165077197 -gdb_118154,CN(CCO)C1COC1,2.95965,0.91906,0.86521,1.5724,78.72,-0.2268,0.0654,0.2922,1452.8415,0.193844,-441.432333,-441.422418,-441.421474,-441.468509,35.695,-1967.3241736971,-1980.654347384,-1993.102243417,-1820.149467855 -gdb_118155,COCC(C)C1CCC1,3.40411,0.78195,0.66883,0.9855,90.44,-0.2501,0.0867,0.3368,1776.7709,0.227928,-389.47599,-389.465367,-389.464423,-389.512195,38.666,-2279.6567383031,-2295.2095488681,-2309.436432916,-2113.0079181551 -gdb_118156,COCC(C)C1CCO1,4.02358,0.77515,0.73403,1.0704,82.99,-0.244,0.0839,0.3279,1660.6859,0.204227,-425.398385,-425.387935,-425.386991,-425.434882,36.889,-2094.6256695091,-2108.5093061341,-2121.550198172,-1941.2750200891 -gdb_118157,COCC(C)C1COC1,3.44763,0.78489,0.67443,2.1433,82.66,-0.2435,0.0736,0.3171,1713.9492,0.204074,-425.393864,-425.383354,-425.38241,-425.430439,36.884,-2091.7887013201,-2105.634687405,-2118.675579443,-1938.4869976021 -gdb_118158,COCC(O)C1CCC1,2.36688,1.0444,0.76135,1.7793,82.96,-0.2559,0.0673,0.3232,1557.0924,0.204339,-425.399726,-425.389295,-425.388351,-425.435922,37.532,-2095.467159078,-2109.362718374,-2122.403610412,-1941.9276294491 -gdb_118159,COCC(O)C1CCO1,3.14782,0.90852,0.82057,1.0252,75.64,-0.2505,0.0706,0.3211,1503.3681,0.181313,-461.328055,-461.31814,-461.317196,-461.363853,35.175,-1914.1597286901,-1926.601349633,-1938.456249661,-1773.485388579 -gdb_118160,COCC(O)C1COC1,3.93454,0.77759,0.6852,3.2692,75.75,-0.2431,0.0749,0.318,1662.6224,0.181014,-461.321444,-461.311336,-461.310392,-461.357888,35.272,-1910.0112666911,-1922.331778397,-1934.186678425,-1769.742297394 -gdb_118161,OCCC(O)C1CCC1,3.51274,0.74368,0.64392,0.1954,82.53,-0.2555,0.0699,0.3254,1774.1665,0.204656,-425.408568,-425.398089,-425.397144,-425.444803,38.04,-2101.0155936561,-2114.88103252,-2127.921297049,-1947.500536878 -gdb_118162,OCCC(O)C1CCO1,4.29925,0.74632,0.71682,1.5584,75.28,-0.2537,0.0709,0.3246,1639.0526,0.181562,-461.335394,-461.325452,-461.324508,-461.371081,35.699,-1918.7650172411,-1931.189695441,-1943.044595469,-1778.021023631 -gdb_118163,OCCC(O)C1COC1,3.52862,0.75511,0.65977,2.1345,74.85,-0.2449,0.0613,0.3062,1693.114,0.180936,-461.326314,-461.316022,-461.315078,-461.362924,36.127,-1913.0672355211,-1925.272285571,-1937.1271855991,-1772.9024327181 -gdb_118164,CCCC(C)N=COC,2.08468,0.7845,0.60094,2.7684,91.79,-0.2469,0.0237,0.2706,1963.4177,0.214108,-405.555827,-405.544064,-405.54312,-405.594243,40.649,-2181.1510029921,-2195.0992730441,-2208.733161087,-2022.2669792101 -gdb_118165,COC=NC(C)CCO,2.72864,0.68131,0.57376,4.1723,84.23,-0.2407,0.0203,0.2611,1971.9708,0.191034,-441.472061,-441.460559,-441.459615,-441.510352,39.358,-1992.253851249,-2004.5881681531,-2017.036064186,-1846.4063269421 -gdb_118166,COCC(C)N=COC,4.9059,0.57615,0.54156,2.4452,85.11,-0.2462,0.0231,0.2693,2099.8529,0.190542,-441.465427,-441.453914,-441.45297,-441.503743,38.861,-1988.090956543,-2000.418370848,-2012.866266881,-1842.2591199611 -gdb_118167,CC#CCC(C)CCO,5.28707,0.51008,0.48948,1.4814,91.89,-0.2411,0.0584,0.2994,2289.7383,0.202602,-388.270691,-388.258762,-388.257818,-388.309807,40.93,-2151.1723880261,-2164.1285663491,-2177.169458387,-1999.721208349 -gdb_118168,CC#CCC(O)CCO,6.00282,0.51466,0.4936,0.281,84.77,-0.2407,0.0523,0.293,2237.6017,0.178752,-424.19648,-424.184692,-424.183748,-424.235839,39.852,-1968.2710847781,-1979.538008873,-1991.392908901,-1830.0873278881 -gdb_118169,CCCC(C)CC#CC,5.158,0.51265,0.49217,0.1907,99.38,-0.2397,0.0617,0.3014,2367.3203,0.226033,-352.350793,-352.338657,-352.337713,-352.390031,42.19,-2337.7703467931,-2352.3743637501,-2366.601247798,-2173.2807851141 -gdb_118170,CCCC(O)CC#CC,5.84063,0.51739,0.49646,1.1587,92.31,-0.2386,0.0552,0.2938,2314.6271,0.202139,-388.276401,-388.264402,-388.263458,-388.31587,41.126,-2154.7554644161,-2167.6677171091,-2180.708609147,-2003.5257954161 -gdb_118171,CCOC(C)CC#CC,1.90349,0.88288,0.63714,1.0118,91.53,-0.2367,0.0638,0.3004,1858.7912,0.20177,-388.271531,-388.259598,-388.258654,-388.310844,40.767,-2151.699495586,-2164.653163873,-2177.694055911,-2000.371935182 -gdb_118172,COCC(C)CC#CC,5.5177,0.53187,0.51026,0.8179,92.7,-0.241,0.0607,0.3017,2241.6265,0.202141,-388.265046,-388.253122,-388.252178,-388.30443,40.446,-2147.630099721,-2160.589415589,-2173.630307627,-1996.3470924561 -gdb_118173,COCC(O)CC#CC,4.39469,0.60093,0.5473,0.6518,85.66,-0.2474,0.0529,0.3004,2066.5852,0.178851,-424.19234,-424.180796,-424.179852,-424.231075,39.021,-1965.6731975181,-1977.0932338091,-1988.948133837,-1827.097875012 -gdb_118174,CC(=O)CC(O)CCO,4.11758,0.64262,0.60886,2.9666,76.24,-0.2396,-0.0099,0.2296,1859.2892,0.17868,-461.376285,-461.365033,-461.364089,-461.414125,39.09,-1944.4244877601,-1956.0271291701,-1967.882029198,-1805.0315210271 -gdb_118175,CC(CC[NH3+])CC([O-])=O,1.8087,1.32771,0.83121,6.8469,79,-0.2359,0.0386,0.2744,1426.2396,0.194647,-441.526711,-441.516657,-441.515713,-441.56271,36.951,-2026.5472180991,-2039.7901680351,-2052.238064068,-1879.261443164 -gdb_118176,CC(CCO)CC(C)=O,3.89144,0.61933,0.58499,1.3495,83.03,-0.2432,-0.0094,0.2338,1966.2439,0.201824,-425.450685,-425.439017,-425.438073,-425.488978,40.525,-2127.4443902091,-2140.563720872,-2153.60461291,-1975.220746953 -gdb_118177,CC(CCO)CC(N)=O,4.06258,0.61899,0.59535,2.2189,79.43,-0.245,0.0332,0.2782,1908.3542,0.19167,-441.522136,-441.510591,-441.509647,-441.560433,40.179,-2023.6763644241,-2035.983698441,-2048.431594474,-1877.832605171 -gdb_118178,CC(CCO)NC(C)=O,1.91674,1.00778,0.7586,2.5644,80.09,-0.2421,0.0351,0.2772,1598.6169,0.191498,-441.523229,-441.511651,-441.510707,-441.561962,39.892,-2024.3622317611,-2036.648857981,-2049.0967540141,-1878.792066432 -gdb_118179,CC(CCO)NC(N)=O,2.46246,0.81888,0.69611,3.089,76.37,-0.2428,0.057,0.2998,1674.6704,0.181379,-457.584603,-457.573597,-457.572653,-457.621945,39.178,-1914.2707977831,-1926.027178898,-1937.8820789261,-1774.2051414021 -gdb_118180,CC(CCO)OC(C)=N,2.41605,0.8686,0.7172,2.0569,80.51,-0.2549,0.0329,0.2878,1661.5517,0.191477,-441.499784,-441.488578,-441.487634,-441.53697,39.393,-2009.6502832561,-2022.1703428241,-2034.6182388571,-1863.109361504 -gdb_118181,CC(CCO)OC(C)=O,2.44608,0.86637,0.71679,1.6104,76.12,-0.2656,0.0171,0.2827,1641.3231,0.178907,-461.405212,-461.393954,-461.39301,-461.443174,38.55,-1962.5764406031,-1974.1753169591,-1986.0302169871,-1823.260029968 -gdb_118182,CC(CCO)OC(N)=O,2.50493,0.87061,0.72217,2.2247,72.33,-0.2631,0.0568,0.3199,1600.9606,0.1689,-477.469546,-477.458768,-477.457823,-477.506289,38.047,-1854.3424332651,-1865.3533336881,-1876.6146102021,-1720.638463126 -gdb_118183,CCCC(C)CC(C)=O,3.83551,0.62127,0.58785,2.4159,90.37,-0.2415,-0.008,0.2335,2040.9386,0.225187,-389.530722,-389.518835,-389.51789,-389.569225,41.806,-2314.0015608911,-2328.7612000801,-2342.987456619,-2148.7947564251 -gdb_118184,CCCC(C)CC(N)=O,4.003,0.62021,0.60039,3.2864,86.78,-0.2432,0.0351,0.2782,1981.0624,0.21492,-405.602238,-405.590351,-405.589406,-405.641235,41.509,-2210.2743231911,-2224.1447821271,-2237.778042661,-2051.7548821381 -gdb_118185,CCCC(C)NC(C)=O,2.1206,0.87774,0.71934,3.3524,87.65,-0.2386,0.0387,0.2772,1743.4729,0.214913,-405.603008,-405.591258,-405.590314,-405.641705,41.127,-2210.757505121,-2224.71393279,-2238.347820833,-2052.0498113681 -gdb_118186,CCCC(C)NC(N)=O,2.41243,0.82541,0.69831,3.339,83.69,-0.2411,0.0592,0.3003,1741.7853,0.204776,-421.66459,-421.653373,-421.652429,-421.702122,40.443,-2100.796593015,-2114.1983027281,-2127.239194766,-1947.735225244 -gdb_118187,CCCC(C)OC(C)=O,2.38488,0.87625,0.72064,1.8655,83.4,-0.2645,0.0199,0.2844,1704.7269,0.202467,-425.485463,-425.474047,-425.473103,-425.523339,39.767,-2149.2678982111,-2162.5453611421,-2175.58625318,-1996.7825837021 -gdb_118188,CCCC(C)OC(N)=O,2.4472,0.87893,0.72549,2.3296,79.61,-0.2638,0.0595,0.3233,1665.6612,0.192279,-441.549783,-441.538776,-441.537832,-441.586753,39.332,-2041.0251057471,-2053.670039606,-2066.117935639,-1894.348642051 -gdb_118189,CCCC([NH3+])CC([O-])=O,4.19431,0.64915,0.58648,6.6221,79.72,-0.2445,0.0327,0.2772,1912.7276,0.193833,-441.533752,-441.523393,-441.522448,-441.569894,37.517,-2030.9655089681,-2044.0170686591,-2056.464337183,-1883.76946782 -gdb_118190,CCCC(O)CC(C)=O,4.01876,0.64721,0.60973,3.5073,83.73,-0.2374,-0.0079,0.2295,1933.9691,0.202065,-425.456414,-425.444943,-425.443999,-425.494436,40.376,-2131.0393892701,-2144.2823392061,-2157.3232312441,-1978.645691075 -gdb_118191,CCCC(O)CC(N)=O,4.19786,0.6494,0.58734,3.7025,79.85,-0.2347,0.0367,0.2714,1921.2373,0.192614,-441.531616,-441.520722,-441.519778,-441.56857,39.305,-2029.6251497441,-2042.34099212,-2054.788888153,-1882.9386459041 -gdb_118192,CCC[NH+](C)CC([O-])=O,3.72791,0.68607,0.67373,5.2828,79.99,-0.2429,0.0209,0.2639,1782.5203,0.192647,-441.515279,-441.504652,-441.503708,-441.55207,37.598,-2019.3735352111,-2032.2569224901,-2044.7048185231,-1872.5847474041 -gdb_118193,CC[NH2+]C(C)CC([O-])=O,2.29255,0.97397,0.71853,6.4126,79.95,-0.2444,0.0331,0.2774,1608.4552,0.193224,-441.529545,-441.519148,-441.518204,-441.56568,37.479,-2028.3255786051,-2041.3532929541,-2053.8011889871,-1881.1251448941 -gdb_118194,CCOC(C)CC(C)=O,1.88821,1.09185,0.82121,2.2717,83.31,-0.237,-0.0054,0.2316,1548.8922,0.201445,-425.452756,-425.441174,-425.44023,-425.49135,40.166,-2128.7439613481,-2141.9172577851,-2154.958149823,-1976.7091983011 -gdb_118195,CCOC(C)CC(N)=O,2.27957,0.99684,0.73594,4.2599,80.16,-0.2335,0.0399,0.2734,1585.9383,0.191946,-441.526276,-441.515231,-441.514287,-441.563756,39.278,-2026.2742516841,-2038.8953402011,-2051.343236234,-1879.9178175781 -gdb_118196,C[NH+](CCN)CC([O-])=O,3.75398,0.6856,0.67451,5.8356,76.27,-0.2424,0.0205,0.2629,1742.3889,0.182026,-457.555317,-457.544798,-457.543853,-457.59211,37.075,-1895.893569209,-1907.9555472071,-1919.8098197261,-1755.483410387 -gdb_118197,CC(=O)CN(C)CCO,2.3778,0.94701,0.86032,4.131,80.19,-0.2267,-0.017,0.2097,1507.2022,0.191008,-441.483623,-441.472594,-441.47165,-441.521402,38.631,-1999.5091103071,-2012.140238968,-2024.588135001,-1853.340301392 -gdb_118198,CN(CCO)CC(=O)N,2.2386,1.20183,0.89915,2.7736,76.11,-0.2302,0.0236,0.2538,1348.3927,0.182327,-457.555694,-457.545461,-457.544516,-457.591478,37.269,-1896.1301401021,-1908.371585674,-1920.225858193,-1755.086824699 -gdb_118199,C[NH+](CCO)CC([O-])=O,1.80841,1.42479,0.98736,4.6062,72.05,-0.2489,0.0098,0.2587,1277.7843,0.170058,-477.438031,-477.428246,-477.427302,-477.472998,35.609,-1834.5664871301,-1846.20050399,-1857.462408013,-1699.748061007 -gdb_118200,C[NH2+]CC(C)CC([O-])=O,1.83431,1.19164,0.76441,6.5127,79.99,-0.2364,0.036,0.2724,1528.2966,0.193853,-441.523392,-441.513111,-441.512167,-441.55925,37.059,-2024.4645157281,-2037.5650211211,-2050.012917154,-1877.0902620241 -gdb_118201,C[NH2+]CC(O)CC([O-])=O,3.0321,0.84802,0.76045,7.1359,72.19,-0.2476,0.0266,0.2741,1543.6486,0.170868,-477.449192,-477.439344,-477.4384,-477.484866,35.422,-1841.5701150791,-1853.1645988721,-1864.4265028951,-1707.1953378191 -gdb_118202,COCC(C)CC(C)=O,4.12085,0.64534,0.6124,3.3781,84.01,-0.2445,-0.01,0.2345,1923.0834,0.201493,-425.445083,-425.433485,-425.432541,-425.483154,39.978,-2123.9290847911,-2137.0923410841,-2150.133233122,-1971.5661345371 -gdb_118203,COCC(C)CC(N)=O,4.26442,0.6451,0.62711,4.1282,80.37,-0.2456,0.0334,0.2789,1862.5269,0.191178,-441.516511,-441.504874,-441.50393,-441.555226,39.687,-2020.1466262991,-2032.3962294881,-2044.844125521,-1874.5651658081 -gdb_118204,COCC(C)NC(C)=O,2.79638,0.83901,0.7217,3.799,81.38,-0.2361,0.0411,0.2772,1669.5116,0.191363,-441.518613,-441.507155,-441.50621,-441.557392,39.125,-2021.4656502171,-2033.8275775171,-2046.274846041,-1875.924350302 -gdb_118205,COCC(C)NC(N)=O,3.02129,0.83447,0.72164,3.878,77.2,-0.239,0.0633,0.3023,1630.0092,0.18125,-457.580039,-457.56918,-457.568236,-457.616723,38.52,-1911.4068467071,-1923.255471645,-1935.110371673,-1770.928289404 -gdb_118206,COCC(C)OC(C)=N,3.0608,0.83721,0.72875,1.2789,81.57,-0.251,0.0362,0.2873,1659.8465,0.191079,-441.490798,-441.479639,-441.478695,-441.528018,38.767,-2004.0114873821,-2016.5610398731,-2029.008935906,-1857.491900936 -gdb_118207,COCC(C)OC(C)=O,3.10976,0.83167,0.72841,2.2364,77.12,-0.2595,0.0204,0.28,1640.2588,0.178644,-461.396267,-461.385112,-461.384168,-461.434011,37.888,-1956.9633725981,-1968.626882381,-1980.481782409,-1817.510165001 -gdb_118208,COCC(C)OC(N)=O,3.2288,0.83172,0.73152,2.2628,73.31,-0.2577,0.0601,0.3179,1602.7527,0.168513,-477.460738,-477.450012,-477.449067,-477.497482,37.431,-1848.8153339931,-1859.8588648841,-1871.1201413981,-1715.1119913631 -gdb_118209,COCC([NH3+])CC([O-])=O,4.53004,0.67859,0.6139,6.7863,73.23,-0.2479,0.0307,0.2786,1789.5705,0.17019,-477.448583,-477.438523,-477.437578,-477.484345,35.66,-1841.1879620981,-1852.649413983,-1863.910690497,-1706.86840563 -gdb_118210,COCC(O)CC(C)=O,4.33171,0.67894,0.64507,3.7846,77.22,-0.2371,-0.0055,0.2315,1801.7984,0.178799,-461.372549,-461.361484,-461.36054,-461.410004,38.248,-1942.0801141361,-1953.8000997291,-1965.6549997571,-1802.445556438 -gdb_118211,COCC(O)CC(N)=O,4.61359,0.68071,0.61602,4.5266,73.52,-0.2341,0.0428,0.2768,1792.713,0.169092,-477.447687,-477.43709,-477.436146,-477.484467,37.426,-1840.6257140341,-1851.7501935861,-1863.0120976091,-1706.9449617281 -gdb_118212,NC(=O)CC(O)CCO,4.29058,0.64238,0.58165,2.1337,72.38,-0.2377,0.033,0.2707,1853.4318,0.169371,-477.451396,-477.440791,-477.439847,-477.488038,37.971,-1842.953144915,-1854.072604395,-1865.334508418,-1709.1857963671 -gdb_118213,[NH3+]C(CCO)CC([O-])=O,4.26281,0.64552,0.5836,6.8421,72.48,-0.2463,0.0303,0.2766,1839.6925,0.170357,-477.452706,-477.442548,-477.441604,-477.488727,36.268,-1843.7751817051,-1855.175137708,-1866.4370417311,-1709.618150068 -gdb_118214,[NH3+]CCC(O)CC([O-])=O,4.11032,0.76171,0.67266,8.3224,72.62,-0.2434,0.0357,0.2791,1646.392,0.171405,-477.462344,-477.452778,-477.451834,-477.497386,35.233,-1849.8231134471,-1861.5945547781,-1872.8564588011,-1715.0517504991 -gdb_118215,CC(C)CC(C)CCO,3.30553,0.5962,0.57756,1.3969,93.14,-0.261,0.0773,0.3383,2105.4544,0.249376,-390.701071,-390.688808,-390.687864,-390.739603,44.033,-2420.5544716181,-2436.8552729111,-2452.268148969,-2241.9949031411 -gdb_118216,CC(C)CC(O)CCO,3.73981,0.59316,0.58096,0.269,86.16,-0.2581,0.0687,0.3268,2060.6236,0.225915,-426.630398,-426.618471,-426.617527,-426.668351,42.757,-2239.8732952121,-2254.6072065321,-2268.83409058,-2074.065337124 -gdb_118217,CC(C)OC(C)CCO,2.15752,0.85359,0.70401,1.7648,86.18,-0.2433,0.0758,0.3191,1753.6902,0.225184,-426.629014,-426.617053,-426.616109,-426.667152,42.725,-2239.0048227561,-2253.71739877,-2267.944282818,-2073.312953833 -gdb_118218,CC(O)CC(C)CCO,2.33714,0.72702,0.64076,1.676,86.09,-0.2599,0.0726,0.3325,1894.6954,0.22593,-426.62833,-426.616363,-426.615419,-426.666606,42.813,-2238.5756066001,-2253.28441756,-2267.511301608,-2072.9703339191 -gdb_118219,CC(O)CC(O)CCO,4.25866,0.61674,0.56028,3.9321,79.46,-0.2467,0.0549,0.3016,1997.2143,0.203199,-462.561654,-462.550375,-462.549431,-462.5986,40.872,-2060.4025836671,-2073.7653878221,-2086.80627986,-1907.077662116 -gdb_118220,CCCC(C)CC(C)C,3.26153,0.59875,0.58016,0.0981,100.47,-0.2907,0.0797,0.3704,2180.5016,0.272782,-354.781176,-354.768717,-354.767773,-354.8198,45.289,-2607.1543129121,-2625.1098554381,-2641.708723506,-2415.537537163 -gdb_118221,CCCC(C)CC(C)O,3.38655,0.60564,0.58626,1.3672,93.73,-0.2615,0.0715,0.333,2112.9646,0.249275,-390.708128,-390.695881,-390.694937,-390.746989,44.093,-2424.9828026311,-2441.2936440681,-2456.706520126,-2246.6296846151 -gdb_118222,CCCC(C)OC(C)C,2.13325,0.86252,0.70791,1.0087,93.71,-0.2423,0.0809,0.3232,1815.6264,0.248389,-390.708728,-390.696495,-390.69555,-390.747185,44.038,-2425.3593080311,-2441.6789345941,-2457.091183143,-2246.7526763791 -gdb_118223,CCCC(O)CC(C)C,3.68206,0.59593,0.58388,1.2401,93.52,-0.2603,0.0705,0.3308,2135.944,0.249269,-390.710302,-390.698155,-390.697211,-390.748403,44.047,-2426.3470071971,-2442.720599534,-2458.133475592,-2247.516982341 -gdb_118224,CCCC(O)CC(C)O,3.77726,0.59672,0.59131,2.6835,86.48,-0.2567,0.0658,0.3226,2073.4187,0.225762,-426.636731,-426.624903,-426.623959,-426.674298,42.824,-2243.8473097091,-2258.6433444201,-2272.8702284681,-2077.7971331471 -gdb_118225,CCOC(C)CC(C)C,2.06586,0.86372,0.72189,0.9323,93.77,-0.2464,0.0797,0.3261,1806.4887,0.248681,-390.705293,-390.693066,-390.692122,-390.744007,43.805,-2423.203814616,-2439.527206233,-2454.940082291,-2244.758452777 -gdb_118226,CCOC(C)CC(C)O,2.11603,0.91897,0.71861,1.1349,86.01,-0.2406,0.0768,0.3173,1699.9222,0.225244,-426.622783,-426.610924,-426.60998,-426.66142,42.578,-2235.0948141771,-2249.8713961091,-2264.098280157,-2069.7160722451 -gdb_118227,COCC(C)CC(C)C,3.52743,0.61795,0.60295,0.8909,93.99,-0.2504,0.0805,0.3308,2063.5956,0.249135,-390.696302,-390.684166,-390.683222,-390.734247,43.463,-2417.5618811971,-2433.9423761331,-2449.355252191,-2238.6339649371 -gdb_118228,COCC(C)CC(C)O,3.61647,0.62269,0.60901,2.3004,86.98,-0.2508,0.0706,0.3214,2000.1452,0.225509,-426.623314,-426.611381,-426.610436,-426.661404,42.297,-2235.4280214561,-2250.158167722,-2264.384424261,-2069.706032101 -gdb_118229,COCC(C)OC(C)C,2.03972,1.02138,0.74898,0.9567,87.42,-0.2394,0.0879,0.3272,1661.5095,0.224692,-426.620501,-426.608512,-426.607568,-426.658685,42.226,-2233.662838639,-2248.3578444011,-2262.584728449,-2067.9998351301 -gdb_118230,COCC(O)CC(C)C,2.45835,0.75145,0.67393,1.7225,86.64,-0.2566,0.0708,0.3274,1860.9125,0.225662,-426.622195,-426.610311,-426.609366,-426.660157,42.237,-2234.725838885,-2249.4867330921,-2263.7129896311,-2068.9235283781 -gdb_118231,COCC(O)CC(C)O,4.15565,0.62089,0.61926,0.923,80.3,-0.2506,0.0775,0.3281,1947.2794,0.202505,-462.552726,-462.541248,-462.540304,-462.589984,40.769,-2054.8001833151,-2068.038113179,-2081.079005217,-1901.671044572 -gdb_118232,CC(CCO)CC1CC1,3.77653,0.60805,0.57311,1.3991,89.89,-0.261,0.0806,0.3416,2034.1284,0.227643,-389.477422,-389.466372,-389.465428,-389.514627,40.161,-2280.555331191,-2295.840195413,-2310.067079461,-2114.5340200431 -gdb_118233,CC(CCO)CC1CO1,4.986,0.59718,0.55654,1.1376,82.98,-0.2631,0.0781,0.3412,1991.5845,0.203612,-425.40097,-425.390167,-425.389223,-425.4379,38.434,-2096.247780274,-2109.9099062221,-2122.9507982601,-1943.168842251 -gdb_118234,CC(CCO)CN1CC1,3.98399,0.62531,0.58991,0.9925,87.16,-0.2311,0.0805,0.3116,1960.275,0.215918,-405.51269,-405.50186,-405.500916,-405.549363,39.067,-2154.0821472591,-2168.6158832081,-2182.249771251,-1994.1043752901 -gdb_118235,CC(CCO)OC1CC1,2.97337,0.77963,0.65115,1.7399,83.06,-0.2377,0.0806,0.3183,1767.623,0.203179,-425.40026,-425.389495,-425.38855,-425.437113,38.905,-2095.8022488841,-2109.4882201741,-2122.5284847031,-1942.6749926681 -gdb_118236,CCCC(C)CC1CC1,4.54757,0.59484,0.55268,0.1504,97.23,-0.2683,0.0892,0.3575,2142.3135,0.250856,-353.557382,-353.546073,-353.545129,-353.594756,41.5,-2467.0641836801,-2483.9642560681,-2499.377132126,-2288.0339834531 -gdb_118237,CCCC(C)CC1CO1,3.75203,0.62278,0.58568,1.5936,90.29,-0.2616,0.0835,0.3452,2029.534,0.227149,-389.480448,-389.46944,-389.468496,-389.51765,39.667,-2282.4541734251,-2297.7653930251,-2311.992277073,-2116.4309797501 -gdb_118238,CCCC(C)CN1CC1,4.60719,0.61761,0.57229,0.9164,94.27,-0.2291,0.0876,0.3168,2058.7661,0.239243,-369.591225,-369.580143,-369.579199,-369.62823,40.385,-2339.6967994231,-2355.8501361011,-2370.670016154,-2166.8124223421 -gdb_118239,CCCC(C)OC1CC1,2.92364,0.78828,0.65626,0.9799,90.66,-0.2347,0.0883,0.323,1831.5864,0.226461,-389.479957,-389.468946,-389.468002,-389.517031,40.182,-2282.1460665061,-2297.4554035791,-2311.682287627,-2116.042551679 -gdb_118240,CCCC(O)CC1CC1,5.0333,0.60476,0.56817,1.227,90.12,-0.2537,0.07,0.3237,2068.2191,0.227191,-389.484967,-389.473873,-389.472928,-389.522176,40.344,-2285.289886596,-2300.5471404221,-2314.773396961,-2119.271085484 -gdb_118241,CCCC(O)CC1CO1,4.45299,0.60859,0.58369,2.7654,83.28,-0.2595,0.0674,0.327,2002.6847,0.203466,-425.408839,-425.398118,-425.397173,-425.445646,38.468,-2101.1856485951,-2114.899230281,-2127.9394948101,-1948.029526965 -gdb_118242,CCCC(O)CN1CC1,5.14759,0.62861,0.58729,2.0372,87.35,-0.2291,0.0681,0.2972,1985.6715,0.215544,-405.518705,-405.507897,-405.506953,-405.555336,39.208,-2157.8566138941,-2172.404155041,-2186.038043084,-1997.852486547 -gdb_118243,CCOC(C)CC1CC1,2.33591,0.86359,0.69773,0.9364,90.49,-0.2458,0.0882,0.3341,1765.5506,0.226871,-389.48143,-389.470401,-389.469457,-389.518687,39.963,-2283.070387263,-2298.368429174,-2312.595313222,-2117.081706583 -gdb_118244,CCOC(C)CC1CO1,2.38438,0.85361,0.68876,2.7627,83.06,-0.2496,0.0806,0.3302,1726.2689,0.20289,-425.403702,-425.392872,-425.391928,-425.441095,38.244,-2097.9621348621,-2111.6073180671,-2124.648210105,-1945.1737335061 -gdb_118245,CCOC(C)CN1CC1,2.08892,1.0129,0.75581,1.774,87.87,-0.225,0.0893,0.3143,1631.7998,0.215009,-405.513527,-405.502631,-405.501686,-405.550703,38.959,-2154.6073722921,-2169.099692647,-2182.732953181,-1994.94523735 -gdb_118246,COCC(C)CC1CC1,4.89253,0.61927,0.57653,0.9075,90.64,-0.2503,0.0888,0.3392,2016.1034,0.227137,-389.472237,-389.461213,-389.460269,-389.509224,39.685,-2277.3016970261,-2292.602876482,-2306.82976053,-2111.1435889161 -gdb_118247,COCC(C)CC1CO1,4.14279,0.64066,0.60768,2.3716,83.81,-0.2532,0.0832,0.3364,1918.9454,0.203325,-425.395164,-425.384407,-425.383463,-425.432171,37.883,-2092.6044630201,-2106.2954543821,-2119.33634642,-1939.57384319 -gdb_118248,COCC(C)CN1CC1,4.97968,0.64327,0.59688,1.7891,87.69,-0.2311,0.086,0.3171,1935.5534,0.215541,-405.505468,-405.49468,-405.493735,-405.542098,38.551,-2149.5502772611,-2164.1103685881,-2177.743629122,-1989.5455224051 -gdb_118249,COCC(C)OC1CC1,4.83259,0.67309,0.61948,0.2259,84.16,-0.2376,0.0854,0.323,1873.1806,0.202663,-425.391805,-425.380972,-425.380027,-425.428889,38.432,-2090.496660289,-2104.139960967,-2117.180225496,-1937.5143586521 -gdb_118250,COCC(O)CC1CC1,3.51972,0.72785,0.63363,0.7308,83.42,-0.2526,0.0834,0.336,1830.558,0.203793,-425.398981,-425.388274,-425.38733,-425.435667,38.398,-2094.999664873,-2108.7220316851,-2121.762923723,-1941.767614654 -gdb_118251,COCC(O)CC1CO1,2.73774,0.79816,0.66908,3.3431,76.43,-0.2596,0.0661,0.3256,1725.7567,0.179755,-461.320482,-461.310019,-461.309075,-461.357134,36.688,-1909.4076030331,-1921.5053490441,-1933.3602490721,-1769.269155608 -gdb_118252,COCC(O)CN1CC1,3.17954,0.8216,0.71451,1.7963,80.04,-0.2187,0.0697,0.2884,1657.1305,0.192221,-441.426498,-441.416011,-441.415067,-441.462814,37.436,-1963.6626586821,-1976.6338972211,-1989.0817932541,-1816.5758041 -gdb_118253,OCCC(O)CC1CC1,5.15756,0.60175,0.56489,0.1388,82.75,-0.2548,0.0683,0.323,1993.544,0.203799,-425.405121,-425.394236,-425.393291,-425.442197,39.077,-2098.8525701331,-2112.463240343,-2125.503504872,-1945.865248424 -gdb_118254,OCCC(O)CC1CO1,4.53563,0.60639,0.58143,1.839,75.92,-0.2603,0.0655,0.3258,1926.8404,0.180071,-461.328927,-461.318417,-461.317473,-461.365592,37.194,-1914.7069165381,-1926.7751696261,-1938.6300696541,-1774.57662673 -gdb_118255,OCCC(O)CN1CC1,5.27437,0.62546,0.58402,1.1583,79.99,-0.2306,0.0667,0.2973,1911.7942,0.192159,-441.438839,-441.428246,-441.427302,-441.475344,37.924,-1971.406747251,-1984.311469836,-1996.759365869,-1824.43849187 -gdb_118256,CCCC(C)OC=NC,2.57682,0.71122,0.58448,2.8011,91.86,-0.2433,0.0302,0.2735,2019.2133,0.214162,-405.560369,-405.548786,-405.547842,-405.598242,40.567,-2184.00114887,-2198.0623705421,-2211.696258585,-2024.7763877011 -gdb_118257,CN=COC(C)CCO,2.62283,0.70244,0.57964,2.1677,84.28,-0.2465,0.0259,0.2724,1957.0305,0.190824,-441.480307,-441.468959,-441.468015,-441.518004,39.312,-1997.428290463,-2009.859243753,-2022.307139786,-1851.20802581 -gdb_118258,COCC(C)OC=NC,3.05762,0.76444,0.67291,2.3685,84.44,-0.2464,0.0256,0.2721,1769.6966,0.190581,-441.470385,-441.459109,-441.458165,-441.507958,38.719,-1991.2021461651,-2003.6782801031,-2016.126176136,-1844.904070396 -gdb_118259,CC(CCO)CCC#C,4.21523,0.54474,0.50002,1.9669,89.13,-0.2572,0.0586,0.3158,2182.773,0.202467,-388.257962,-388.246417,-388.245473,-388.295842,40.902,-2143.1848259651,-2156.3819677441,-2169.422859782,-1990.958045164 -gdb_118260,CC(CCO)CCC#N,4.26731,0.54228,0.49829,5.2899,83.99,-0.2717,0.0382,0.3099,2148.8293,0.192334,-404.366934,-404.355782,-404.354838,-404.404586,38.747,-2062.9615653691,-2075.516137932,-2087.964033965,-1916.969086483 -gdb_118261,CC(CCO)NCC#N,2.15236,0.92834,0.69273,6.0768,80.48,-0.2342,0.0345,0.2687,1633.1114,0.181261,-420.401978,-420.39121,-420.390265,-420.438877,37.935,-1936.347819421,-1948.254175187,-1960.1084477061,-1796.260200225 -gdb_118262,CC(CCO)OCC#C,2.15856,0.81591,0.62011,1.6937,81.97,-0.2516,0.0315,0.283,1797.0406,0.178313,-424.175466,-424.164227,-424.163282,-424.213229,39.345,-1955.084610652,-1966.696037188,-1978.550309707,-1815.8993493981 -gdb_118263,CC(CCO)OCC#N,2.17346,0.81363,0.61931,4.0243,76.96,-0.2651,0.009,0.2741,1767.4121,0.168019,-440.281487,-440.270612,-440.269668,-440.319076,37.291,-1873.0095709971,-1883.9602305561,-1895.2221345791,-1740.092497144 -gdb_118264,CCCC(C)CCC#C,4.13327,0.54718,0.50242,0.9236,96.5,-0.2562,0.0595,0.3158,2256.9646,0.225893,-352.338208,-352.326447,-352.325503,-352.376277,42.169,-2329.8731460281,-2344.7124788601,-2358.939362908,-2164.6500263281 -gdb_118265,CCCC(C)CCC#N,4.1838,0.54474,0.50077,4.3544,91.33,-0.3077,0.0393,0.347,2222.9017,0.215798,-368.447348,-368.435991,-368.435047,-368.485141,40.005,-2249.755306944,-2263.9589731591,-2277.592861202,-2090.7363687271 -gdb_118266,CCCC(C)NCC#N,2.2708,0.74723,0.58987,4.2721,87.94,-0.2424,0.0247,0.2671,1927.1502,0.204149,-384.483461,-384.472242,-384.471298,-384.521123,39.475,-2123.812368117,-2137.2134503211,-2150.254342359,-1971.0886001881 -gdb_118267,CCCC(C)OCC#C,2.13687,0.82266,0.62405,1.2563,89.47,-0.252,0.0352,0.2872,1858.2243,0.201552,-388.255275,-388.243777,-388.242833,-388.293313,40.642,-2141.498709282,-2154.7253439841,-2167.766236022,-1989.3710749031 -gdb_118268,CCCC(C)OCC#N,1.96718,0.97374,0.73609,3.2232,83.2,-0.2812,0.0127,0.2939,1639.9356,0.191623,-404.363371,-404.352373,-404.351429,-404.400926,38.514,-2060.725750802,-2073.3769597511,-2085.824855784,-1914.6724035431 -gdb_118269,CCCC(O)CCC#C,5.08587,0.53993,0.50703,1.4044,89.38,-0.2532,0.06,0.3132,2209.8526,0.202435,-388.267265,-388.255889,-388.254945,-388.304575,40.871,-2149.0225421921,-2162.3257329921,-2175.36662503,-1996.438081261 -gdb_118270,CCCC(O)CCC#N,5.18816,0.53755,0.50585,4.1338,84.33,-0.2817,0.0402,0.3219,2174.295,0.19231,-404.376507,-404.365535,-404.364591,-404.413597,38.695,-2068.9687090261,-2081.6362332091,-2094.084129242,-1922.623570082 -gdb_118271,CCOC(C)CCC#C,2.56912,0.743,0.60351,1.7394,89.81,-0.2481,0.0616,0.3097,1899.957,0.201833,-388.262441,-388.250978,-388.250034,-388.300224,40.651,-2145.9954387761,-2159.244036293,-2172.284928331,-1993.707789602 -gdb_118272,CCOC(C)CCC#N,2.54619,0.74818,0.60495,5.1108,84.67,-0.265,0.0418,0.3068,1859.8031,0.191706,-404.371899,-404.360833,-404.359889,-404.409463,38.489,-2066.0771475541,-2078.6856858911,-2091.133581924,-1920.029447876 -gdb_118273,CN(CCC#N)CCO,2.58224,0.78198,0.67927,3.6938,80.78,-0.2438,0.0289,0.2727,1693.3574,0.181787,-420.401448,-420.39101,-420.390065,-420.43812,36.917,-1936.0152396511,-1948.128673387,-1959.982945906,-1795.785175912 -gdb_118274,COCC(C)CCC#C,4.72078,0.55955,0.51895,1.0637,89.83,-0.2544,0.0576,0.312,2141.7532,0.202214,-388.253082,-388.241633,-388.240689,-388.290617,40.337,-2140.1225820451,-2153.3799646881,-2166.420856726,-1987.6793106391 -gdb_118275,COCC(C)CCC#N,4.78461,0.55706,0.51728,3.9627,84.67,-0.263,0.037,0.2999,2107.5409,0.192081,-404.362008,-404.350952,-404.350008,-404.399327,38.186,-2059.8704560351,-2072.4852694621,-2084.933165495,-1913.6690166521 -gdb_118276,COCC(C)NCC#N,2.76504,0.75059,0.6374,4.8348,81.23,-0.2395,0.0281,0.2676,1782.3419,0.180943,-420.397599,-420.386812,-420.385868,-420.43449,37.413,-1933.5999575101,-1945.494390605,-1957.349290633,-1793.5073182421 -gdb_118277,COCC(C)OCC#C,4.30291,0.62032,0.56324,0.5595,83.23,-0.253,0.0337,0.2867,1974.7441,0.177823,-424.167002,-424.155695,-424.154751,-424.204932,38.858,-1949.7733744761,-1961.3421304,-1973.197030428,-1810.6929072251 -gdb_118278,COCC(C)OCC#N,1.72988,1.32449,0.93674,2.9907,75.69,-0.2535,0.0154,0.2689,1353.8781,0.168148,-440.274822,-440.264139,-440.263195,-440.312071,36.713,-1868.827223512,-1879.8983647991,-1891.160268822,-1735.696796599 -gdb_118279,COCC(O)CCC#C,2.71017,0.70117,0.58167,2.1067,82.26,-0.2542,0.0603,0.3145,1913.8374,0.178726,-424.179051,-424.167925,-424.166981,-424.216293,39.095,-1957.3342304171,-1969.01656547,-1980.871465498,-1817.822036974 -gdb_118280,COCC(O)CCC#N,6.03456,0.55553,0.52574,5.4492,77.74,-0.2776,0.0404,0.3181,2047.5139,0.169025,-440.291993,-440.28142,-440.280475,-440.328683,36.557,-1879.6021805511,-1890.7423478281,-1902.0036243421,-1746.120976107 -gdb_118281,OCCC(O)CCC#C,5.20095,0.53754,0.50435,1.0959,81.97,-0.2546,0.0589,0.3135,2135.0623,0.179032,-424.187261,-424.176095,-424.175151,-424.224453,39.588,-1962.486079307,-1974.143314,-1985.998214028,-1822.942510414 -gdb_118282,OCCC(O)CCC#N,5.31129,0.53505,0.50314,4.5982,76.95,-0.2721,0.0389,0.311,2099.5915,0.168895,-440.296296,-440.285537,-440.284593,-440.333263,37.409,-1882.3023517781,-1893.325802381,-1904.587706404,-1748.994967327 -gdb_118283,CC(CCO)CCC=O,4.58009,0.50884,0.47548,3.531,84.21,-0.2485,-0.0194,0.2291,2262.4785,0.202516,-425.435692,-425.424205,-425.423261,-425.474012,39.598,-2118.0361477721,-2131.269057564,-2144.3099496021,-1965.829447259 -gdb_118284,CC(CCO)CNC=O,4.52971,0.58256,0.56617,4.2014,80.57,-0.2505,0.0321,0.2826,1976.7207,0.192461,-441.509425,-441.498238,-441.497294,-441.547423,38.73,-2015.7000975251,-2028.232079764,-2040.6799757971,-1869.668713081 -gdb_118285,CC(CCO)COC=O,5.82422,0.53614,0.51046,3.9226,77.37,-0.2734,0.0086,0.282,2092.3928,0.179583,-461.381678,-461.370616,-461.369672,-461.419634,37.622,-1947.8086437971,-1959.530511917,-1971.385411945,-1808.488468108 -gdb_118286,CC(CCO)OCC=O,2.41057,0.72137,0.57492,2.0058,76.79,-0.2567,-0.0287,0.2281,1891.9414,0.177782,-461.356333,-461.34494,-461.343996,-461.395015,38.369,-1931.9044281921,-1943.4185908331,-1955.2734908611,-1793.039824037 -gdb_118287,CCCC(C)CCC=O,4.06281,0.51899,0.48053,2.9279,91.7,-0.2469,-0.0176,0.2293,2332.1372,0.225867,-389.515891,-389.504144,-389.5032,-389.554579,40.907,-2304.6949749121,-2319.5424653611,-2333.769349409,-2139.6042596111 -gdb_118288,CCCC(C)CNC=O,4.4199,0.58305,0.56849,3.6943,87.94,-0.2492,0.0336,0.2829,2056.5963,0.215922,-405.589642,-405.57826,-405.577316,-405.627711,39.981,-2202.3702198271,-2216.5575708081,-2230.191458851,-2043.2684504221 -gdb_118289,CCCC(C)COC=O,5.66972,0.53946,0.51384,4.1534,84.69,-0.2763,0.01,0.2862,2167.7289,0.203011,-425.461918,-425.450647,-425.449703,-425.500034,38.893,-2134.4931988061,-2147.8616505421,-2160.90254258,-1982.1584864571 -gdb_118290,CCCC(C)OCC=O,2.34127,0.72902,0.57866,2.9061,84.1,-0.2549,-0.0265,0.2284,1957.1826,0.20127,-425.436552,-425.424996,-425.424052,-425.475186,39.603,-2118.5758055121,-2131.7654171831,-2144.8063092211,-1966.5661428251 -gdb_118291,CCCC(O)CCC=O,5.18644,0.50834,0.48198,3.2881,84.85,-0.247,-0.0172,0.2298,2293.2249,0.20234,-425.4449,-425.433529,-425.432584,-425.482908,39.608,-2123.8142506441,-2137.1199514801,-2150.1602160091,-1971.411767323 -gdb_118292,CCCC(O)CNC=O,4.24956,0.58663,0.53697,3.6975,81.39,-0.247,0.0351,0.2821,2077.3103,0.192617,-441.519029,-441.508083,-441.507139,-441.556471,38.46,-2021.7266939611,-2034.409905869,-2046.857801902,-1875.346414513 -gdb_118293,CCCC(O)COC=O,5.63391,0.58537,0.5527,5.3486,77.51,-0.2707,0.0145,0.2852,2006.924,0.179702,-461.38771,-461.376947,-461.376002,-461.424634,37.515,-1951.5937780851,-1963.503271396,-1975.3575439151,-1811.6260131081 -gdb_118294,CCOC(C)CCC=O,2.4644,0.71117,0.57955,3.4665,85.05,-0.2448,-0.0147,0.2301,1950.3643,0.201725,-425.440477,-425.429019,-425.428075,-425.478976,39.406,-2121.0387783371,-2134.2898858901,-2147.330777928,-1968.9444019351 -gdb_118295,CCOC(C)CNC=O,2.60894,0.79193,0.64307,4.0618,81.69,-0.2462,0.0372,0.2834,1782.7857,0.191971,-441.514681,-441.503602,-441.502658,-441.552627,38.359,-2018.9982848291,-2031.59803804,-2044.045934073,-1872.934269917 -gdb_118296,CCOC(C)COC=O,2.0152,1.0413,0.78916,4.7052,76.96,-0.2645,0.0163,0.2808,1533.4188,0.179198,-461.383766,-461.372936,-461.371992,-461.421082,37.226,-1949.1188825891,-1960.986332797,-1972.841232825,-1809.39710114 -gdb_118297,COCC(C)CCC=O,4.65551,0.52915,0.49499,2.9351,85.03,-0.249,-0.0195,0.2294,2217.0933,0.202207,-425.430563,-425.419142,-425.418197,-425.468756,39.055,-2114.8176541111,-2128.0919794971,-2141.132244026,-1962.5312599551 -gdb_118298,COCC(C)CNC=O,4.66552,0.60582,0.59206,3.3937,81.33,-0.251,0.0322,0.2832,1936.3705,0.192129,-441.503648,-441.492519,-441.491574,-441.541468,38.202,-2012.0749780321,-2024.6433557931,-2037.090624317,-1865.9318969861 -gdb_118299,COCC(C)COC=O,6.05767,0.56232,0.53574,4.7216,78.09,-0.2654,0.0083,0.2737,2037.0028,0.179206,-461.375149,-461.364128,-461.363183,-461.413111,37.095,-1943.7116375361,-1955.459233525,-1967.313506044,-1804.395226901 -gdb_118300,COCC(C)OCC=O,4.78584,0.56883,0.52533,2.8938,77.69,-0.2564,-0.0276,0.2288,2074.4684,0.177527,-461.348192,-461.33683,-461.335886,-461.386698,37.82,-1926.7958774231,-1938.329492843,-1950.184392871,-1787.8208316841 -gdb_118301,COCC(O)CCC=O,6.05108,0.52397,0.49995,4.2842,78.09,-0.2457,-0.0157,0.23,2164.6551,0.179086,-461.360427,-461.349461,-461.348517,-461.398004,37.487,-1934.4734500381,-1946.2555590221,-1958.1104590501,-1794.9154484381 -gdb_118302,COCC(O)CNC=O,4.76069,0.61136,0.56401,4.0904,74.9,-0.2473,0.0364,0.2837,1941.4804,0.169219,-477.434163,-477.423554,-477.42261,-477.471309,36.485,-1832.1392823181,-1843.256231762,-1854.518135785,-1698.6881983061 -gdb_118303,COCC(O)COC=N,2.79156,0.74635,0.63275,1.8435,75.13,-0.2625,0.0217,0.2842,1782.9348,0.168552,-477.39903,-477.388389,-477.387445,-477.436439,36.428,-1810.0930086211,-1821.189877777,-1832.4517818,-1676.806959476 -gdb_118304,COCC(O)COC=O,5.87282,0.61709,0.57914,6.1416,70.89,-0.2684,0.0166,0.285,1874.1047,0.156216,-497.302998,-497.29253,-497.291586,-497.339711,35.575,-1762.1030028281,-1772.419878297,-1783.088786315,-1635.117771552 -gdb_118305,OCCC(O)CCC=O,5.31438,0.50532,0.47895,3.2891,77.45,-0.2482,-0.0183,0.2299,2217.5368,0.178923,-461.36486,-461.353701,-461.352757,-461.40272,38.337,-1937.2551974351,-1948.916197182,-1960.77109721,-1797.874780882 -gdb_118306,OCCC(O)CNC=O,4.30288,0.58498,0.53538,4.1921,74.08,-0.2485,0.0335,0.2819,1999.8736,0.169214,-477.438777,-477.428053,-477.427109,-477.476022,37.179,-1835.0346088441,-1846.079394753,-1857.341298776,-1701.645648223 -gdb_118307,OCCC(O)COC=N,5.6661,0.58572,0.55218,4.017,74.99,-0.2516,0.0311,0.2827,1957.775,0.168491,-477.403462,-477.392712,-477.391768,-477.44048,37.259,-1812.8741285091,-1823.9025991841,-1835.1645032071,-1679.342723345 -gdb_118308,OCCC(O)COC=O,5.79778,0.58198,0.54954,4.6603,70.21,-0.2718,0.0128,0.2847,1931.565,0.156348,-497.307541,-497.297023,-497.296079,-497.344242,36.197,-1764.9537762151,-1775.2392762341,-1785.9081842521,-1637.9610148311 -gdb_118309,CCNC(=NCC)C=O,1.99467,0.98703,0.69799,0.6019,87.34,-0.2193,-0.0655,0.1538,1686.3766,0.179744,-420.422316,-420.411068,-420.410123,-420.461885,38.241,-1949.1100974631,-1960.715248909,-1972.569521428,-1810.697927297 -gdb_118310,CCN=C(C=O)OCC,2.6652,0.93066,0.7368,1.9575,81.13,-0.2396,-0.0705,0.1691,1602.0512,0.16771,-440.297892,-440.287275,-440.286331,-440.334386,36.698,-1883.3038561421,-1894.416413023,-1905.678317046,-1749.6996599341 -gdb_118311,CC#CC(CCO)C=O,2.2473,0.77845,0.59997,1.5662,82.6,-0.2442,-0.0279,0.2162,1843.7663,0.155016,-423.004714,-422.993325,-422.992381,-423.044765,37.365,-1848.278813798,-1858.0190084961,-1868.6879165141,-1723.9002549081 -gdb_118312,CCCC(C=O)C#CC,2.2208,0.77887,0.60069,2.7939,90.01,-0.2412,-0.0249,0.2163,1910.9022,0.178547,-387.08523,-387.073669,-387.072725,-387.124923,38.607,-2035.1365612911,-2046.5465574381,-2058.401457466,-1897.4184160791 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-gdb_118321,CCCC(C=O)C(N)=O,2.40425,0.96646,0.72761,1.5421,77.21,-0.254,-0.0462,0.2078,1576.5607,0.168616,-440.339377,-440.32896,-440.328016,-440.375783,36.905,-1909.3360670071,-1920.574125688,-1931.836029711,-1775.6766500071 -gdb_118322,CCCN(C=N)C(=O)C,2.04697,1.20222,0.80966,2.1088,82.84,-0.2462,-0.0127,0.2336,1463.5395,0.181703,-420.453101,-420.442749,-420.441805,-420.488891,37.042,-1968.427962028,-1980.595361538,-1992.450261566,-1827.6444353511 -gdb_118323,CCCN(C=N)C(=O)N,2.37011,1.0849,0.79466,5.2175,79.45,-0.2358,0.0046,0.2404,1472.5621,0.170314,-436.500594,-436.490241,-436.489297,-436.536778,36.821,-1849.626075621,-1860.9036673691,-1872.165571392,-1715.467161457 -gdb_118324,CCCN(C=O)C(=N)C,2.50216,1.05721,0.79392,1.2764,82.89,-0.2496,-0.0152,0.2344,1498.6461,0.181596,-420.449314,-420.43899,-420.438046,-420.485367,36.84,-1966.0515854451,-1978.236555207,-1990.091455235,-1825.433093635 -gdb_118325,CCCN(C=O)C(=O)C,2.27773,1.0922,0.79321,6.0781,77.98,-0.2396,-0.0241,0.2155,1477.6509,0.16825,-440.336857,-440.326387,-440.325443,-440.373531,36.468,-1907.7547443271,-1918.9595450311,-1930.221449054,-1774.263499739 -gdb_118326,CCCN(C=O)C(=N)N,2.51721,1.07166,0.8067,0.6137,79.25,-0.2328,-0.0085,0.2243,1457.854,0.170994,-436.512864,-436.502895,-436.501951,-436.54829,36.333,-1857.325611051,-1868.8441662551,-1880.106070278,-1722.691045065 -gdb_118327,CCCN(C=O)C(=O)N,2.55361,1.0785,0.80784,1.4108,74.18,-0.2694,-0.0163,0.2531,1435.8732,0.158708,-456.423936,-456.414002,-456.413058,-456.459497,35.404,-1813.7934291941,-1824.445394469,-1835.114302487,-1685.981141056 -gdb_118328,CCNC(C=O)C(C)=O,1.91576,1.14646,0.82634,2.2601,77.78,-0.2306,-0.0443,0.1863,1464.6118,0.167058,-440.306505,-440.295791,-440.294847,-440.34349,36.993,-1888.7085911591,-1899.760279667,-1911.02218369,-1755.41250187 -gdb_118329,CCNC(C=O)C(N)=O,1.98458,1.15602,0.83131,3.0659,73.92,-0.2349,-0.0349,0.2,1430.0944,0.157564,-456.383618,-456.373378,-456.372433,-456.419819,36.047,-1788.4935213321,-1798.953468853,-1809.621749362,-1661.082838954 -gdb_118330,CCOC(C=O)C(C)=O,2.22127,1.1274,0.84181,2.393,74.23,-0.2415,-0.0429,0.1986,1418.7646,0.15406,-460.182451,-460.171752,-460.170807,-460.219536,36.385,-1823.1345281681,-1833.3070765671,-1843.9753570761,-1696.638753912 -gdb_118331,CCOC(C=O)C(N)=O,2.29824,1.13822,0.8386,3.33,70.26,-0.2409,-0.0316,0.2093,1389.7113,0.144287,-476.257504,-476.247136,-476.246191,-476.293984,35.763,-1721.6267898011,-1731.1178634261,-1741.1931479301,-1601.1287465671 -gdb_118332,COCC(C=O)C(C)=O,2.39725,1.01605,0.78122,1.8934,74.57,-0.2536,-0.0488,0.2048,1495.7727,0.154461,-460.178908,-460.168129,-460.167185,-460.21598,36.205,-1820.9112637811,-1831.0336114601,-1841.7025194781,-1694.407331908 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-gdb_118337,C(CO)N(C=O)C(=O)N,2.54836,1.22831,0.8903,4.3574,66.76,-0.2633,-0.0259,0.2374,1264.5212,0.135685,-492.338918,-492.329501,-492.328556,-492.374226,33.703,-1624.110636183,-1633.309290614,-1642.791579113,-1509.254526368 -gdb_118338,CC(C)C(CCO)C=O,2.0467,0.98846,0.7034,1.4413,83.15,-0.2462,-0.0201,0.2261,1646.8157,0.202084,-425.436792,-425.425231,-425.424287,-425.474728,40.357,-2118.7264076721,-2131.9128817981,-2144.953773836,-1966.2787437031 -gdb_118339,CC(C)N(CCO)C=O,2.19644,1.16816,1.01365,4.2019,79.2,-0.2421,0.017,0.2591,1337.7458,0.19277,-441.510461,-441.499818,-441.498874,-441.547455,38.194,-2016.3501968491,-2029.2235439841,-2041.671440017,-1869.688793369 -gdb_118340,CC(O)C(CCO)C=O,2.10443,0.97594,0.70791,2.3102,75.8,-0.2462,-0.0174,0.2288,1597.0306,0.178551,-461.363863,-461.35257,-461.351625,-461.401416,39.171,-1936.6295709621,-1948.206484503,-1960.060757022,-1797.056509146 -gdb_118341,CCCC(C=O)C(C)C,2.03113,0.98484,0.70275,2.6665,90.29,-0.2432,-0.0171,0.2261,1715.5213,0.225408,-389.516747,-389.504939,-389.503995,-389.554996,41.67,-2305.2321226161,-2320.0413350161,-2334.268219064,-2139.8659308641 -gdb_118342,CCCC(C=O)C(C)O,2.38373,0.88656,0.74984,1.3288,82.75,-0.2475,-0.0292,0.2183,1655.0686,0.201878,-425.4428,-425.431271,-425.430327,-425.480937,40.426,-2122.496481744,-2135.703036158,-2148.743928196,-1970.174947084 -gdb_118343,CCCN(C=O)C(C)C,2.38666,0.93013,0.82092,3.7739,87.21,-0.2373,0.0324,0.2697,1591.8732,0.215635,-405.587373,-405.576201,-405.575256,-405.62401,40.2,-2200.946401906,-2215.2655297771,-2228.8987903111,-2040.946039613 -gdb_118344,CCOC(C=O)C(C)C,2.03206,1.09585,0.75542,1.9568,83.89,-0.2419,-0.0294,0.2125,1585.9492,0.201378,-425.43829,-425.426833,-425.425889,-425.475782,40.114,-2119.6664161541,-2132.918151216,-2145.959043254,-1966.9401381891 -gdb_118345,CCOC(C=O)C(C)O,2.0223,1.10116,0.76119,2.7118,76.58,-0.2412,-0.0278,0.2134,1537.6029,0.177648,-461.362816,-461.351441,-461.350496,-461.400753,39.055,-1935.9725690391,-1947.498026842,-1959.352299361,-1796.6404706791 -gdb_118346,CN(C)C(CCO)C=O,2.38378,0.94367,0.80436,0.83,79.7,-0.2044,-0.0254,0.179,1522.1461,0.190778,-441.466683,-441.455453,-441.454509,-441.503582,39.248,-1988.879107847,-2001.384107199,-2013.832003232,-1842.158091012 -gdb_118347,COCC(C=O)C(C)C,2.1216,1.04583,0.73793,3.6518,84.06,-0.2419,-0.0139,0.2281,1607.017,0.201947,-425.429733,-425.418352,-425.417408,-425.467061,39.742,-2114.2968216411,-2127.5962473871,-2140.6371394251,-1961.4676322 -gdb_118348,COCC(C=O)C(C)O,2.71465,0.93255,0.83808,2.6257,76.12,-0.2525,-0.0347,0.2178,1499.5197,0.179254,-461.361047,-461.350225,-461.349281,-461.397653,37.781,-1934.8625056181,-1946.7349758981,-1958.5898759261,-1794.6951927791 -gdb_118349,COCC(C=O)N(C)C,1.80631,1.30327,0.95529,2.602,79.99,-0.2134,-0.0222,0.1912,1378.8491,0.190222,-441.458993,-441.447809,-441.446865,-441.495919,38.672,-1984.0535636371,-1996.5874284031,-2009.035324436,-1837.349489545 -gdb_118350,CCCC(C=O)C1CC1,2.19449,0.95106,0.71025,2.6866,87.15,-0.2411,-0.0167,0.2244,1673.6395,0.203463,-388.294555,-388.283891,-388.282947,-388.331677,37.866,-2166.1472628021,-2179.8972400101,-2192.938132048,-2013.4448301791 -gdb_118351,CCCC(C=O)C1CN1,2.77497,0.88305,0.73184,2.1075,82.97,-0.2485,-0.0391,0.2094,1628.3194,0.19234,-404.330349,-404.319936,-404.318992,-404.367017,36.811,-2040.0041486041,-2053.0224503181,-2065.470346351,-1893.394200862 -gdb_118352,CCCC(C=O)C1CO1,2.81251,0.89399,0.73985,2.6509,79.39,-0.2519,-0.0267,0.2251,1597.0983,0.179632,-424.214884,-424.204588,-424.203644,-424.251412,36.018,-1979.8197604141,-1992.0229279371,-2003.877827965,-1839.8595255451 -gdb_118353,CCCC(C=O)N1CC1,1.84774,1.16214,0.75683,2.5829,84.01,-0.2443,-0.0233,0.2211,1553.8843,0.191655,-404.327578,-404.317116,-404.316172,-404.364348,36.884,-2038.2653211651,-2051.2528749381,-2063.700770971,-1891.7193793411 -gdb_118354,CCCN(C=O)C1CC1,2.38464,1.05191,0.79034,3.6546,84.23,-0.2365,0.0293,0.2658,1519.4313,0.193341,-404.358887,-404.348739,-404.347794,-404.395112,36.459,-2057.912000446,-2071.0965920451,-2083.543860569,-1911.024066217 -gdb_118355,CCOC(C=O)C1CC1,2.202,1.05413,0.76187,1.8788,80.9,-0.2391,-0.0277,0.2114,1549.0337,0.179246,-424.212919,-424.202505,-424.201561,-424.249804,36.373,-1978.5867052291,-1990.71582669,-2002.5707267181,-1838.850491073 -gdb_118356,CCOC(C=O)C1CN1,1.79964,1.28936,0.83151,2.8713,77.14,-0.2433,-0.035,0.2082,1428.9795,0.168664,-440.254366,-440.244294,-440.243349,-440.290595,35.084,-1855.9908994081,-1867.4454486941,-1878.706725208,-1722.220413315 -gdb_118357,CCOC(C=O)C1CO1,2.85687,0.97151,0.79424,2.6818,73.02,-0.2487,-0.0336,0.2151,1480.1657,0.155516,-460.133188,-460.123238,-460.122294,-460.169083,34.479,-1792.2215523011,-1802.864104941,-1813.533012959,-1664.9790423351 -gdb_118358,COCC(C=O)C1CC1,2.34196,0.99768,0.74436,3.6416,80.82,-0.2401,-0.0143,0.2259,1568.7934,0.179757,-424.207394,-424.197026,-424.196082,-424.244035,36.042,-1975.1197180041,-1987.277704879,-1999.132604907,-1835.230391652 -gdb_118359,COCC(C=O)C1CN1,2.92861,0.93847,0.77567,2.7197,76.49,-0.2496,-0.036,0.2136,1511.1087,0.168637,-440.244205,-440.234012,-440.233067,-440.28086,35.015,-1849.6147804591,-1860.9934011561,-1872.25467767,-1716.1116132 -gdb_118360,COCC(C=O)C1CO1,2.92784,0.95636,0.78624,3.1797,72.95,-0.2516,-0.0243,0.2273,1478.407,0.155947,-460.128141,-460.118129,-460.117185,-460.164318,34.205,-1789.0545143781,-1799.65816146,-1810.327069478,-1661.9889619501 -gdb_118361,COCC(C=O)N1CC1,1.76094,1.47281,0.93281,3.6964,76.42,-0.242,-0.024,0.218,1314.6515,0.167992,-440.238365,-440.228238,-440.227293,-440.274643,35.03,-1845.9501278991,-1857.37016419,-1868.631440704,-1712.210389747 -gdb_118362,OCCC(C=O)C1CC1,2.21641,0.95223,0.71067,1.5267,79.98,-0.244,-0.0196,0.2245,1605.265,0.180052,-424.214432,-424.203983,-424.203038,-424.251386,36.587,-1979.536126346,-1991.643284992,-2003.497557511,-1839.8432103111 -gdb_118363,OCCC(C=O)C1CN1,2.80277,0.88291,0.73068,2.2059,75.93,-0.25,-0.0418,0.2082,1559.5578,0.168899,-440.249908,-440.239736,-440.238791,-440.286379,35.518,-1853.1934642861,-1864.585262672,-1875.846539186,-1719.5748353711 -gdb_118364,OCCC(C=O)C1CO1,2.53949,0.94478,0.74601,1.6812,72.39,-0.2498,-0.0301,0.2196,1512.8478,0.156132,-460.13422,-460.124027,-460.123083,-460.171214,34.799,-1792.8691415891,-1803.3592095421,-1814.0281175601,-1666.316264014 -gdb_118365,OCCC(C=O)N1CC1,1.87043,1.15028,0.75435,2.8567,76.81,-0.2473,-0.0272,0.22,1494.2059,0.168348,-440.247381,-440.237186,-440.236242,-440.283859,35.59,-1851.6077490431,-1862.9851147221,-1874.247018745,-1717.9935126911 -gdb_118366,C1CC1N(CCO)C=O,2.09369,1.29679,0.94022,4.0352,76.88,-0.2346,0.029,0.2636,1310.5969,0.169887,-440.28094,-440.271143,-440.270198,-440.316534,35.087,-1872.666323574,-1884.293437835,-1895.554714349,-1738.497369266 -gdb_118367,CCCN(C=NC)C=O,1.59502,1.19165,0.72081,2.2598,86.29,-0.2438,-0.0175,0.2263,1624.5072,0.181045,-420.443347,-420.43279,-420.431846,-420.479603,36.864,-1962.3072392421,-1974.3459994071,-1986.200899435,-1821.816131759 -gdb_118368,CN=CN(CCO)C=O,3.46657,0.83909,0.71447,4.6669,79.22,-0.2511,-0.0345,0.2166,1596.0008,0.157962,-456.363871,-456.353852,-456.352908,-456.399788,34.918,-1776.102101109,-1786.700728119,-1797.369636137,-1648.513206175 -gdb_118369,CCCC(CC#C)C#C,3.06017,0.78807,0.6615,0.884,90.71,-0.2558,0.049,0.3048,1742.7079,0.178728,-349.895733,-349.884799,-349.883855,-349.932196,39.529,-2052.9013410811,-2064.7054128801,-2076.560312908,-1913.412365471 -gdb_118370,CCCC(CC#C)C#N,3.17188,0.78879,0.66651,3.8778,85.64,-0.2736,0.0313,0.3049,1713.6428,0.16854,-366.003968,-365.993393,-365.992448,-366.040303,37.393,-1972.215606352,-1983.3557736291,-1994.617050143,-1839.0236835571 -gdb_118371,CCCC(CC#N)C#C,3.08032,0.78797,0.66106,4.2121,85.7,-0.2756,0.0305,0.3061,1712.65,0.168569,-366.003841,-365.993297,-365.992353,-366.040121,37.357,-1972.1359127091,-1983.2955327651,-1994.557436788,-1838.9094769191 -gdb_118372,CCCC(CC#N)C#N,3.13693,0.78856,0.66476,6.0085,80.69,-0.3266,0.0137,0.3403,1687.7637,0.158253,-382.109458,-382.099245,-382.098301,-382.145626,35.343,-1889.8073594181,-1900.2855047001,-1910.954412718,-1762.8880165871 -gdb_118373,CCNC(CC#C)C#N,1.6732,1.22304,0.738,3.9818,82.74,-0.2458,0.0147,0.2605,1529.6212,0.157163,-382.041659,-382.031289,-382.030345,-382.077755,36.662,-1847.262876727,-1857.6425030961,-1868.311411114,-1720.2983532481 -gdb_118374,CCNC(CC#N)C#C,1.68514,1.21133,0.73488,3.1718,82.98,-0.241,0.0129,0.2539,1531.5596,0.15722,-382.041682,-382.031323,-382.030379,-382.077797,36.609,-1847.277309434,-1857.663838402,-1868.33274642,-1720.324708626 -gdb_118375,CCNC(CC#N)C#N,1.70252,1.21051,0.73826,1.0804,77.65,-0.2606,-0.0053,0.2553,1503.9672,0.146797,-398.146959,-398.136913,-398.135969,-398.182952,34.675,-1764.735403083,-1774.429162115,-1784.505074128,-1644.083620144 -gdb_118376,CCOC(CC#C)C#C,1.6842,1.25454,0.7541,1.1471,84.4,-0.2596,0.0294,0.2891,1516.3921,0.154584,-385.813458,-385.802788,-385.801843,-385.849912,37.92,-1864.9398052571,-1875.131806435,-1885.800086944,-1738.560120166 -gdb_118377,CCOC(CC#C)C#N,1.70472,1.24703,0.75595,3.0101,79.09,-0.2751,0.0104,0.2856,1491.4658,0.144168,-401.919641,-401.909273,-401.908329,-401.956023,35.963,-1782.9664220601,-1792.458750703,-1802.534662716,-1662.918930288 -gdb_118378,CCOC(CC#N)C#C,1.67663,1.27381,0.75851,4.2592,79.31,-0.2788,0.0125,0.2913,1483.0645,0.144359,-401.921573,-401.911268,-401.910324,-401.957882,35.804,-1784.1787694481,-1793.710631158,-1803.786543171,-1664.085469519 -gdb_118379,CCOC(CC#N)C#N,1.69257,1.26838,0.76018,1.423,74.13,-0.3013,-0.0073,0.2939,1458.4463,0.133899,-418.025749,-418.015754,-418.014809,-418.061942,33.899,-1700.9459756881,-1709.783184935,-1719.265473434,-1587.157258682 -gdb_118380,CNCC(CC#N)C#N,3.19686,0.81455,0.68245,5.9237,77.73,-0.2468,0.0099,0.2567,1626.5768,0.1471,-398.144334,-398.13424,-398.133296,-398.180418,34.502,-1763.0881919581,-1772.751830558,-1782.827742571,-1642.493512338 -gdb_118381,COCC(CC#C)C#C,3.13708,0.82999,0.6932,1.6881,84.05,-0.255,0.0483,0.3033,1636.572,0.154723,-385.806486,-385.795721,-385.794777,-385.843073,37.797,-1860.5648125091,-1870.697200332,-1881.36610835,-1734.2685861151 -gdb_118382,COCC(CC#C)C#N,3.27125,0.83159,0.70016,4.5411,79.07,-0.2721,0.0311,0.3032,1605.1404,0.144533,-401.914452,-401.904046,-401.903102,-401.950898,35.676,-1779.710277859,-1789.1787611601,-1799.254673173,-1659.702946663 -gdb_118383,COCC(CC#N)C#C,2.29926,0.96202,0.70526,5.1403,79.42,-0.2759,0.03,0.3059,1571.7362,0.144833,-401.917783,-401.90751,-401.906566,-401.953931,35.56,-1781.8005103381,-1791.3524523361,-1801.428364349,-1661.6061814601 -gdb_118384,COCC(CC#N)C#N,3.24449,0.83115,0.69858,6.7411,74.18,-0.2858,0.0127,0.2985,1579.1187,0.134225,-418.019479,-418.009431,-418.008487,-418.055775,33.635,-1697.0114942581,-1705.815445528,-1715.298361536,-1583.287410679 -gdb_118385,OCCC(CC#C)C#C,3.09465,0.78788,0.66016,1.1824,83.2,-0.2573,0.0449,0.3022,1673.6621,0.155266,-385.815411,-385.804667,-385.803723,-385.851763,38.285,-1866.165330334,-1876.310895846,-1886.979803864,-1739.7216393251 -gdb_118386,OCCC(CC#C)C#N,3.20641,0.78915,0.66522,3.0463,78.21,-0.2748,0.0276,0.3023,1644.4239,0.145025,-401.923321,-401.912923,-401.911979,-401.959573,36.163,-1785.2756551801,-1794.749158553,-1804.825070566,-1665.1465872381 -gdb_118387,OCCC(CC#N)C#C,3.11548,0.78793,0.65984,3.9266,78.24,-0.2728,0.0268,0.2996,1643.3646,0.145088,-401.923321,-401.912964,-401.91202,-401.959496,36.115,-1785.2756551801,-1794.774886422,-1804.850798435,-1665.098269045 -gdb_118388,OCCC(CC#N)C#N,3.1706,0.78923,0.66368,5.2171,73.29,-0.2876,0.0095,0.2971,1618.2967,0.134726,-418.028576,-418.018543,-418.017598,-418.064652,34.113,-1702.7199436311,-1711.5333075361,-1721.015596035,-1588.8578080721 -gdb_118389,CCCC(CC#C)C=O,3.0583,0.79275,0.66393,2.6137,85.74,-0.2487,-0.0232,0.2255,1725.9775,0.178411,-387.073702,-387.062679,-387.061735,-387.111095,38.47,-2027.9026375391,-2039.6502335281,-2051.505133556,-1888.7412216271 -gdb_118390,CCCC(CC#N)C=O,3.02259,0.79114,0.66151,5.1555,80.75,-0.2639,-0.0392,0.2247,1701.7695,0.16815,-403.180302,-403.169642,-403.168698,-403.217573,36.404,-1946.1909255951,-1957.2771270981,-1968.539031121,-1813.3303275521 -gdb_118391,CCCN(CC#C)C=O,1.72139,1.14934,0.75297,3.7315,83.03,-0.248,0.0216,0.2695,1552.0987,0.16851,-403.140665,-403.130152,-403.129208,-403.177632,36.875,-1921.3183513621,-1932.4967966881,-1943.758700711,-1788.2669905831 -gdb_118392,CCCN(CC#N)C=O,1.75093,1.14479,0.75584,4.3642,78.09,-0.267,0.0031,0.2701,1524.0301,0.158181,-419.246865,-419.236719,-419.235775,-419.283626,34.822,-1839.3556358181,-1849.875196694,-1860.544104712,-1712.5523821521 -gdb_118393,CCNC(CC#N)C=O,1.62964,1.22502,0.73091,2.8905,77.59,-0.2438,-0.0435,0.2003,1529.9307,0.156971,-419.221572,-419.211139,-419.210195,-419.258641,35.708,-1823.484050681,-1833.8235164741,-1844.492424492,-1696.8740697871 -gdb_118394,CCOC(CC#C)C=O,1.5907,1.28831,0.74409,2.5335,79,-0.249,-0.0351,0.2139,1517.2488,0.154299,-422.992826,-422.982147,-422.981203,-423.029862,36.917,-1840.8189868061,-1851.0047128941,-1861.673620912,-1714.5484882811 -gdb_118395,CCOC(CC#N)C=O,1.61596,1.28789,0.74918,2.8465,74.05,-0.2714,-0.0497,0.2217,1485.6892,0.144003,-439.100914,-439.090557,-439.089612,-439.138347,34.813,-1760.0410082541,-1769.539611987,-1779.614896491,-1640.397004769 -gdb_118396,COCC(CC#C)C=O,3.21352,0.83147,0.69345,3.782,79.29,-0.2471,-0.0197,0.2274,1622.5076,0.154613,-422.985112,-422.974376,-422.973432,-423.022096,36.652,-1835.9783823801,-1846.1283404551,-1856.797248473,-1709.675253387 -gdb_118397,COCC(CC#N)C=O,3.29429,0.81309,0.70491,6.0378,73.87,-0.264,-0.0376,0.2264,1592.436,0.144725,-439.094204,-439.083876,-439.082932,-439.131228,34.405,-1755.8304228641,-1765.347224358,-1775.423136371,-1635.9297681981 -gdb_118398,OCCC(CC#C)C=O,3.09646,0.79334,0.66356,1.4345,78.29,-0.2519,-0.0266,0.2253,1655.5682,0.154967,-422.993607,-422.98277,-422.981826,-423.030937,37.217,-1841.3090713351,-1851.3956510011,-1862.064559019,-1715.2230604561 -gdb_118399,OCCC(CC#N)C=O,3.06408,0.79209,0.66142,4.1746,73.32,-0.2674,-0.043,0.2244,1630.9018,0.144678,-439.100022,-439.089536,-439.088591,-439.13728,35.16,-1759.4812702261,-1768.8989252981,-1778.974209802,-1639.727452666 -gdb_118400,C#CCN(CCO)C=O,1.96423,1.19527,0.82983,3.1201,75.53,-0.2543,0.0116,0.2659,1386.1002,0.145251,-439.061743,-439.051636,-439.050692,-439.098165,35.393,-1735.460853215,-1745.116334198,-1755.192246211,-1615.182438131 -gdb_118401,C(CO)N(CC#N)C=O,2.06535,1.17803,0.82672,5.0546,70.85,-0.2633,0.0067,0.2699,1360.7938,0.134663,-455.167387,-455.157539,-455.156595,-455.20367,33.488,-1653.1492426671,-1662.078068228,-1671.560984236,-1539.160977799 -gdb_118402,CCCC(=NCC)OC,2.25656,0.87356,0.66874,1.6703,90.1,-0.2344,0.0326,0.267,1809.1428,0.214517,-405.552314,-405.540628,-405.539684,-405.590662,40.62,-2178.9465638751,-2192.9431521201,-2206.577040163,-2020.019869481 -gdb_118403,CCN=C(CCO)OC,2.27174,0.87655,0.66865,1.9265,82.64,-0.2377,0.0301,0.2678,1734.2345,0.191152,-441.472724,-441.461261,-441.460317,-441.510929,39.35,-1992.6698897161,-2005.028679471,-2017.476575504,-1846.768399635 -gdb_118404,CCN=C(COC)OC,2.65292,0.92254,0.79332,2.2496,82.59,-0.2333,0.0218,0.2551,1575.387,0.191126,-441.459671,-441.448247,-441.447303,-441.49876,38.623,-1984.4790147391,-1996.862277345,-2009.310173378,-1839.132242614 -gdb_118405,CCC(=NCC)OCC,1.8078,1.02563,0.70401,0.699,90.43,-0.2376,0.0347,0.2723,1742.2481,0.214803,-405.569228,-405.557609,-405.556665,-405.608125,40.446,-2189.5602511011,-2203.5988824491,-2217.232770492,-2030.978059148 -gdb_118406,CCN=C(CO)OCC,1.90508,1.02002,0.70492,1.4202,82.97,-0.2413,0.0258,0.2671,1684.3011,0.191488,-441.488662,-441.477356,-441.476411,-441.527067,39.074,-2002.6711281581,-2015.128436826,-2027.57570535,-1856.8951398771 -gdb_118407,CC#CC(CO)CCO,1.40833,1.02954,0.61906,1.7848,84.24,-0.2447,0.0591,0.3039,1815.9484,0.179122,-424.19256,-424.18071,-424.179766,-424.231844,39.801,-1965.8112494981,-1977.039268035,-1988.894168063,-1827.5804294331 -gdb_118408,CCC(CCO)C#CC,1.54761,0.97058,0.62465,1.4899,91.33,-0.2426,0.0576,0.3002,1855.4858,0.202569,-388.271796,-388.259744,-388.258799,-388.312122,41.007,-2151.865785471,-2164.7447801871,-2177.785044716,-2001.173891684 -gdb_118409,CCC(COC)C#CC,2.08285,0.81219,0.60741,1.1794,92.56,-0.2433,0.0618,0.3051,1921.0985,0.202352,-388.265439,-388.253496,-388.252552,-388.304584,40.457,-2147.8767107581,-2160.824103955,-2173.864995993,-1996.443728842 -gdb_118410,CCCC(CC)C#CC,1.96287,0.78367,0.58305,0.1468,99.29,-0.2391,0.063,0.3022,2033.8674,0.225942,-352.350308,-352.337984,-352.33704,-352.392213,42.318,-2337.466004928,-2351.9520501931,-2366.178934241,-2174.6500097521 -gdb_118411,CCCC(CO)C#CC,2.13619,0.76878,0.58635,1.8991,91.99,-0.2467,0.0527,0.2994,1974.8758,0.203059,-388.27365,-388.261851,-388.260907,-388.312347,40.686,-2153.029187157,-2166.0669416501,-2179.107833688,-2001.315081209 -gdb_118412,CCCC(OC)C#CC,2.22098,0.78159,0.60084,1.3108,92.59,-0.2466,0.0468,0.2934,1953.215,0.202118,-388.265618,-388.253688,-388.252744,-388.304511,40.587,-2147.9890348691,-2160.9445856831,-2173.985477721,-1996.397920685 -gdb_118413,CCOC(CC)C#CC,1.60199,1.01629,0.65172,1.2356,92.5,-0.2461,0.0481,0.2942,1825.6423,0.201965,-388.270955,-388.259017,-388.258073,-388.309921,40.703,-2151.3380504021,-2164.288581144,-2177.329473182,-1999.792744375 -gdb_118414,CCOC(CO)C#CC,2.22995,0.8403,0.68192,1.9808,85.46,-0.2435,0.0422,0.2857,1766.9347,0.178806,-424.189196,-424.177661,-424.176717,-424.228335,38.973,-1963.700309222,-1975.1259930941,-1986.980893122,-1825.3785003521 -gdb_118415,COC(CCO)C#CC,2.248,0.77357,0.59659,2.2418,84.96,-0.2471,0.0416,0.2887,1890.7402,0.178827,-424.1857,-424.174012,-424.173068,-424.224391,39.312,-1961.5065377581,-1972.836212753,-1984.691112781,-1822.903604856 -gdb_118416,COCC(CO)C#CC,2.25599,0.79998,0.61169,2.882,85.28,-0.2482,0.0496,0.2978,1861.2914,0.179215,-424.188125,-424.176573,-424.175629,-424.226554,38.929,-1963.0282470831,-1974.443263302,-1986.29816333,-1824.260906823 -gdb_118417,COCC(OC)C#CC,2.4031,0.80073,0.62288,1.3962,86.24,-0.2392,0.0465,0.2857,1850.9441,0.178178,-424.174268,-424.162483,-424.161539,-424.213798,38.919,-1954.33285487,-1965.601661492,-1977.45656152,-1816.2564020191 -gdb_118418,CC(=O)C(CO)CCO,1.61619,1.13696,0.7695,2.1415,75.6,-0.2445,-0.018,0.2265,1545.871,0.178887,-461.370443,-461.358997,-461.358053,-461.408505,39.184,-1940.7585801821,-1952.2394848461,-1964.094384874,-1801.5049204471 -gdb_118419,CCC(CC[NH3+])C([O-])=O,2.24414,1.13231,0.85326,6.3023,78.98,-0.2409,0.0347,0.2756,1440.5223,0.19449,-441.529631,-441.519482,-441.518538,-441.564955,37.266,-2028.3795443791,-2041.5628809601,-2054.010776993,-1880.670200869 -gdb_118420,CCC(CCO)C(C)=O,1.61359,1.1195,0.76452,2.4039,82.55,-0.2438,-0.0131,0.2307,1605.1559,0.20257,-425.449664,-425.438114,-425.43717,-425.487531,40.341,-2126.8037035201,-2139.9970802451,-2153.037972283,-1974.31274143 -gdb_118421,CCC(CCO)C(N)=O,1.60915,1.14815,0.77788,3.2483,78.92,-0.2457,0.0312,0.2769,1559.7358,0.192072,-441.522289,-441.510672,-441.509727,-441.560739,40.118,-2023.7723733011,-2036.03452667,-2048.481795194,-1878.0246229251 -gdb_118422,CCC(C[NH2+]C)C([O-])=O,2.46872,1.01068,0.77005,5.8966,79.82,-0.2479,0.0264,0.2744,1549.9442,0.193722,-441.524553,-441.514205,-441.513261,-441.560316,37.262,-2025.1930536771,-2038.2515159671,-2050.699412,-1877.759186618 -gdb_118423,CCC(COC)C(C)=O,1.99862,0.99781,0.78019,2.2116,83.54,-0.2426,-0.0135,0.2291,1609.6474,0.201888,-425.442986,-425.431345,-425.430401,-425.481342,39.922,-2122.6131984181,-2135.7494718241,-2148.7903638621,-1970.429088229 -gdb_118424,CCC(COC)C(N)=O,2.09903,1.01967,0.78915,2.5348,80.01,-0.2413,0.0345,0.2757,1550.161,0.191525,-441.513668,-441.502014,-441.50107,-441.552425,39.673,-2018.3626182121,-2030.601553748,-2043.0494497811,-1872.8075130991 -gdb_118425,CCCC(CC)C(C)=O,1.96459,0.94101,0.738,2.5596,90.12,-0.2373,-0.0071,0.2301,1717.195,0.225816,-389.528883,-389.517048,-389.516104,-389.566973,41.694,-2312.8475718401,-2327.6398414971,-2341.866725545,-2147.3816061571 -gdb_118426,CCCC(CC)C(N)=O,2.18675,0.93575,0.80526,3.3538,85.94,-0.2383,0.0354,0.2737,1606.7298,0.215587,-405.599373,-405.587598,-405.586654,-405.637419,41.323,-2208.4765099061,-2222.4172498501,-2236.051137893,-2049.3603077941 -gdb_118427,CCCC(C[NH3+])C([O-])=O,2.52445,0.9452,0.73467,5.9549,79.17,-0.2478,0.0267,0.2746,1603.786,0.194143,-441.530928,-441.520607,-441.519663,-441.566791,37.471,-2029.1934235521,-2042.2688285851,-2054.716724618,-1881.8223073931 -gdb_118428,CCCC(CO)C(C)=O,2.25866,0.94333,0.78136,2.3066,82.7,-0.2362,-0.0057,0.2305,1604.5098,0.202418,-425.452372,-425.440821,-425.439877,-425.489897,40.399,-2128.5029978921,-2141.6957471081,-2154.7366391461,-1975.797427724 -gdb_118429,CCCC(CO)C(N)=O,2.40954,0.95518,0.74653,3.7911,79.53,-0.2374,0.0339,0.2712,1592.4761,0.192954,-441.526164,-441.515253,-441.514308,-441.562777,39.318,-2026.2039706761,-2038.909145399,-2051.3564139231,-1879.303486267 -gdb_118430,CCCC([NH2+]C)C([O-])=O,2.06733,0.98829,0.75039,5.2019,79.14,-0.2436,0.0245,0.2681,1607.8595,0.193264,-441.522766,-441.512102,-441.511158,-441.559526,37.75,-2024.0716950941,-2036.9318645401,-2049.379760573,-1877.263454508 -gdb_118431,CCCC(OC)C(C)=O,2.09938,1.00078,0.744,2.7342,83.71,-0.2325,-0.0141,0.2184,1635.3121,0.201726,-425.443015,-425.431442,-425.430498,-425.480689,40.094,-2122.6313961791,-2135.810340197,-2148.851232235,-1970.019324852 -gdb_118432,CCCC(OC)C(N)=O,2.18091,0.98016,0.76589,3.7764,80.15,-0.2365,0.0284,0.2649,1595.8737,0.191252,-441.515054,-441.503492,-441.502548,-441.5529,39.871,-2019.2323456861,-2031.52901205,-2043.976908083,-1873.1055798741 -gdb_118433,CCCN(CC)C(=O)C,1.98322,1.09181,0.78053,3.5157,87.42,-0.2293,0.0372,0.2665,1597.763,0.215505,-405.592764,-405.581381,-405.580437,-405.629975,40.423,-2204.329302925,-2218.5160263971,-2232.14991444,-2044.689130798 -gdb_118434,CCCN(CC)C(=O)N,2.11597,1.05959,0.7794,3.6584,83.6,-0.2266,0.0627,0.2893,1573.9789,0.20503,-421.654917,-421.64378,-421.642836,-421.692056,39.903,-2094.7266984581,-2108.1786088911,-2121.219500929,-1941.41871965 -gdb_118435,CCN(CCO)C(=O)C,2.11726,1.23484,0.85851,5.3545,80.14,-0.2393,0.0167,0.256,1418.8614,0.192663,-441.518073,-441.507378,-441.506434,-441.554716,38.263,-2021.1267953571,-2033.9675120241,-2046.415408057,-1874.245136218 -gdb_118436,CCN(CCO)C(=O)N,2.13757,1.29312,0.91091,4.8869,76.23,-0.2356,0.0513,0.2869,1345.4644,0.182155,-457.58101,-457.570539,-457.569595,-457.61711,37.913,-1912.0161579461,-1924.108256376,-1935.963156404,-1771.171135387 -gdb_118437,CC[NH2+]C(CC)C([O-])=O,1.68889,1.21753,0.79403,5.2174,79.14,-0.2432,0.0246,0.2679,1531.6025,0.193161,-441.525937,-441.515303,-441.514359,-441.56256,37.793,-2026.0615261331,-2038.9405208491,-2051.3884168821,-1879.1673168141 -gdb_118438,CC[NH2+]C(CO)C([O-])=O,2.29533,1.0581,0.81994,4.1044,72,-0.2488,0.0125,0.2614,1455.3907,0.170436,-477.45216,-477.442086,-477.441141,-477.488104,35.847,-1843.4325617911,-1854.8852285501,-1866.1465050641,-1709.2272119611 -gdb_118439,CCOC(CC)C(C)=O,1.73355,1.24868,0.7952,2.6277,83.73,-0.2323,-0.0137,0.2185,1550.6301,0.201501,-425.448589,-425.436981,-425.436037,-425.486577,40.214,-2126.1291313451,-2139.2861125481,-2152.327004586,-1973.7140978441 -gdb_118440,CCOC(CC)C(N)=O,1.67384,1.28713,0.82476,3.7114,80.16,-0.2362,0.0289,0.2651,1500.8411,0.19098,-441.520694,-441.509032,-441.508088,-441.558999,40.013,-2022.7714964461,-2035.0054119101,-2047.453307943,-1876.9327572651 -gdb_118441,CCOC(C[NH3+])C([O-])=O,1.83048,1.37122,0.85291,12.9359,75.2,-0.1792,-0.0135,0.1657,1378.4628,0.169294,-477.383156,-477.372888,-477.371944,-477.419532,36.301,-1800.1319307551,-1811.462860768,-1822.724764791,-1666.1976648131 -gdb_118442,CCOC(CO)C(C)=O,2.19585,1.12275,0.87727,2.6978,76.17,-0.2367,-0.0154,0.2214,1436.937,0.178619,-461.371982,-461.360915,-461.359971,-461.409358,38.441,-1941.7243165331,-1953.443047108,-1965.297947136,-1802.0401856241 -gdb_118443,CCOC(CO)C(N)=O,1.89209,1.26374,0.91288,1.9724,72.52,-0.2336,0.0226,0.2562,1369.5426,0.169377,-477.447257,-477.436693,-477.435749,-477.484616,37.262,-1840.3558851641,-1851.501072513,-1862.762976536,-1707.038460569 -gdb_118444,C[NH2+]C(CCO)C([O-])=O,2.19867,1.11319,0.85042,4.6261,71.67,-0.2413,0.0229,0.2642,1398.6325,0.170614,-477.44737,-477.437369,-477.436424,-477.482799,35.902,-1840.4267936811,-1851.925268597,-1863.1865451111,-1705.898276716 -gdb_118445,C[NH2+]C(COC)C([O-])=O,1.68648,1.50119,1.00932,3.9769,71.54,-0.2437,0.0179,0.2616,1281.7766,0.169872,-477.43648,-477.4262,-477.425255,-477.472803,35.701,-1833.5932206711,-1844.916620576,-1856.1778970901,-1699.625696752 -gdb_118446,C[NH2+]CC(CO)C([O-])=O,2.6731,1.00779,0.77031,6.2961,72.52,-0.2562,0.0134,0.2696,1484.396,0.171101,-477.452168,-477.442491,-477.441547,-477.487178,35,-1843.4375818631,-1855.1393696951,-1866.4012737181,-1708.646138627 -gdb_118447,CNCC([NH2+]C)C([O-])=O,2.11934,1.032,0.79053,4.9416,76.43,-0.2411,0.0232,0.2643,1526.9277,0.182578,-457.561783,-457.551409,-457.550465,-457.597833,36.604,-1899.951042403,-1912.1040092061,-1923.958909234,-1759.074644394 -gdb_118448,C[NH2+]CC(OC)C([O-])=O,2.52799,1.06684,0.8327,13.8195,74.35,-0.1749,-0.0031,0.1719,1416.7013,0.169704,-477.375159,-477.364782,-477.363838,-477.411477,36.143,-1795.1137412821,-1806.376272814,-1817.638176837,-1661.143079818 -gdb_118449,COC(CC[NH3+])C([O-])=O,1.95904,1.35534,1.08199,5.3812,72.04,-0.2351,0.0249,0.26,1243.496,0.170466,-477.443746,-477.433728,-477.432784,-477.479333,35.618,-1838.1527010651,-1849.6405083281,-1860.902412351,-1703.7233305221 -gdb_118450,COC(CCO)C(C)=O,2.12102,0.992,0.73992,1.3474,76.38,-0.2351,-0.0178,0.2173,1574.1261,0.178324,-461.363428,-461.352034,-461.35109,-461.401162,38.86,-1936.3566045471,-1947.8701396791,-1959.7250397071,-1796.8971218601 -gdb_118451,COC(CCO)C(N)=O,2.20632,0.98539,0.7605,3.7191,72.8,-0.2386,0.0263,0.2649,1529.9306,0.168015,-477.43464,-477.423446,-477.422502,-477.471862,38.523,-1832.4386041111,-1843.1884607901,-1854.4503648131,-1699.0352107831 -gdb_118452,COCC(C[NH3+])C([O-])=O,2.17402,1.10167,0.80671,5.4889,71.7,-0.249,0.0242,0.2732,1446.1282,0.170463,-477.443345,-477.433253,-477.432308,-477.479329,35.676,-1837.9010699561,-1849.342441553,-1860.603718067,-1703.7208204861 -gdb_118453,COCC(CO)C(C)=O,2.23228,0.98685,0.75552,2.6254,76.5,-0.2396,-0.0103,0.2293,1567.4551,0.178866,-461.365532,-461.354351,-461.353407,-461.40276,38.529,-1937.6768834831,-1949.324078032,-1961.17897806,-1797.899881242 -gdb_118454,COCC(CO)C(N)=O,2.1053,1.12392,0.80848,3.594,72.23,-0.2375,0.0356,0.2731,1443.3723,0.169164,-477.438593,-477.427889,-477.426944,-477.475716,37.612,-1834.9191471881,-1845.976483277,-1857.237759791,-1701.453630469 -gdb_118455,COCC(OC)C(C)=O,1.75783,1.47571,1.06986,2.3653,75.7,-0.2357,-0.0133,0.2224,1276.8863,0.178383,-461.355065,-461.344013,-461.343069,-461.391621,38.185,-1931.1087467801,-1942.8368899901,-1954.6917900181,-1790.910058491 -gdb_118456,COCC(OC)C(N)=O,2.10425,1.32362,0.97082,2.5887,72.74,-0.2298,0.0259,0.2556,1290.9085,0.16889,-477.42863,-477.417937,-477.416993,-477.465221,37.191,-1828.6672750211,-1839.731513709,-1850.993417732,-1694.867923514 -gdb_118457,NC(=O)C(CO)CCO,1.62222,1.154,0.77891,2.0307,71.79,-0.2491,0.0225,0.2716,1503.8729,0.168869,-477.444187,-477.432959,-477.432015,-477.481939,38.76,-1838.4294325341,-1849.157953907,-1860.41985793,-1705.358618976 -gdb_118458,[NH3+]CC(CCO)C([O-])=O,2.55524,0.93903,0.73107,5.5479,71.7,-0.2526,0.022,0.2747,1540.2724,0.170901,-477.452054,-477.441992,-477.441047,-477.487736,36.147,-1843.3660458371,-1854.8262427041,-1866.0875192181,-1708.996288649 -gdb_118459,[NH3+]CCC(CO)C([O-])=O,2.44978,1.12621,0.8336,7.1795,71.84,-0.2493,0.022,0.2713,1389.6559,0.171699,-477.457857,-477.44837,-477.447426,-477.492571,35.026,-1847.0074805641,-1858.8284951061,-1870.0903991291,-1712.0302946641 -gdb_118460,CC(C)C(CO)CCO,1.93944,0.98853,0.69463,2.0098,85.88,-0.2515,0.0738,0.3253,1696.0902,0.226625,-426.618151,-426.606392,-426.605448,-426.655271,42.6,-2232.1881924891,-2247.0275253211,-2261.2544093691,-2065.8575194041 -gdb_118461,CC(O)C(CO)CCO,1.73942,1.04717,0.76631,1.3549,78.47,-0.2536,0.0741,0.3277,1585.8094,0.202803,-462.548067,-462.536315,-462.53537,-462.585705,41.536,-2051.8766188841,-2064.9426112821,-2077.9828758111,-1898.985933561 -gdb_118462,CCC(CCO)C(C)C,2.0693,0.85866,0.73515,1.2894,92.42,-0.2609,0.076,0.3368,1750.0721,0.249741,-390.694111,-390.681983,-390.681039,-390.731657,44.054,-2416.1870089781,-2432.5725239861,-2447.985400044,-2237.008716627 -gdb_118463,CCC(CCO)C(C)O,1.688,0.99662,0.74504,1.8956,85.79,-0.2582,0.0691,0.3273,1682.7686,0.226085,-426.624944,-426.612974,-426.61203,-426.662672,42.833,-2236.4508611261,-2251.1577895591,-2265.3846736071,-2070.501713513 -gdb_118464,CCC(COC)C(C)C,2.00545,1.014,0.7213,1.0206,93.66,-0.249,0.0818,0.3308,1715.4825,0.249478,-390.689805,-390.677795,-390.676851,-390.727399,43.369,-2413.484955224,-2429.9445162941,-2445.357392352,-2234.336783305 -gdb_118465,CCC(COC)C(C)O,1.71175,1.06338,0.78309,1.5963,86.62,-0.2457,0.0676,0.3133,1642.6989,0.225758,-426.620403,-426.608452,-426.607508,-426.658102,42.346,-2233.6013427571,-2248.320193861,-2262.547077909,-2067.633997383 -gdb_118466,CCCC(CC)C(C)C,1.78031,0.9658,0.7634,0.0794,99.72,-0.2907,0.0783,0.369,1764.136,0.273168,-354.774161,-354.76181,-354.760866,-354.811835,45.324,-2602.752337277,-2620.7756507751,-2637.374518843,-2410.539427978 -gdb_118467,CCCC(CC)C(C)O,1.91409,0.96626,0.7669,1.3996,92.6,-0.2524,0.0719,0.3244,1706.4507,0.249664,-390.703531,-390.691399,-390.690455,-390.741551,44.053,-2422.0981437581,-2438.4811487301,-2453.894024788,-2243.2172906731 -gdb_118468,CCCC(CO)C(C)C,1.72153,0.96496,0.74314,1.318,92.64,-0.2604,0.0773,0.3377,1747.3062,0.249682,-390.700018,-390.687849,-390.686905,-390.737791,44.026,-2419.8937046411,-2436.2534917801,-2451.666367838,-2240.8578568331 -gdb_118469,CCCC(CO)C(C)O,1.76354,0.97976,0.74341,2.0889,85.54,-0.2502,0.0727,0.3229,1691.7664,0.22622,-426.627433,-426.615501,-426.614557,-426.665145,42.779,-2238.0127310271,-2252.7435048021,-2266.97038885,-2072.0535432701 -gdb_118470,CCCC(OC)C(C)C,2.04955,0.97834,0.70631,0.9153,93.26,-0.2418,0.0852,0.3271,1752.3976,0.248983,-390.696575,-390.684337,-390.683392,-390.734578,43.791,-2417.733191154,-2434.0496801721,-2449.4619287211,-2238.841670416 -gdb_118471,CCCC(OC)C(C)O,2.11432,0.96398,0.71176,1.585,85.95,-0.2465,0.0786,0.3251,1701.4229,0.225889,-426.626225,-426.614356,-426.613412,-426.664367,42.141,-2237.254700155,-2252.025006997,-2266.251891045,-2071.5653412681 -gdb_118472,CCOC(CC)C(C)C,1.76638,1.16322,0.7538,0.8219,93.32,-0.2404,0.0839,0.3243,1663.5981,0.248854,-390.702057,-390.689885,-390.68894,-390.740075,43.857,-2421.1731954921,-2437.531100104,-2452.943348653,-2242.291087389 -gdb_118473,CCOC(CC)C(C)O,1.75882,1.17878,0.75755,1.2017,86.28,-0.2434,0.0755,0.3188,1611.1259,0.225038,-426.628984,-426.616907,-426.615963,-426.667193,42.814,-2238.9859974861,-2253.6257824561,-2267.852666504,-2073.3386817021 -gdb_118474,CCOC(CO)C(C)C,2.00827,1.08111,0.79512,2.0127,86.02,-0.2469,0.0738,0.3206,1587.5368,0.226042,-426.62766,-426.615947,-426.615003,-426.665636,41.961,-2238.15517557,-2253.023373816,-2267.250257864,-2072.361650189 -gdb_118475,CCOC(CO)C(C)O,2.13199,1.05411,0.78629,2.6514,78.8,-0.2483,0.067,0.3153,1549.659,0.203253,-462.554794,-462.54363,-462.542685,-462.591895,40.13,-2056.0978719271,-2069.532839617,-2082.573104146,-1902.8702142711 -gdb_118476,COC(CCO)C(C)C,2.06788,0.96974,0.70325,1.1826,85.73,-0.2435,0.0778,0.3214,1690.7924,0.225626,-426.616982,-426.604949,-426.604005,-426.654979,42.538,-2231.4546344681,-2246.122029834,-2260.348913882,-2065.6742867761 -gdb_118477,COC(CCO)C(C)O,2.0878,0.98642,0.71195,1.9259,79.03,-0.2478,0.0748,0.3226,1633.3762,0.201687,-462.543062,-462.531103,-462.530159,-462.581234,41.497,-2048.7359363391,-2061.672034374,-2074.7129264121,-1896.1803408221 -gdb_118478,COCC(CO)C(C)C,1.74443,1.02573,0.77774,1.6482,85.96,-0.2501,0.0754,0.3255,1646.2565,0.226024,-426.615725,-426.603848,-426.602904,-426.6532,42.205,-2230.6658556551,-2245.4311424251,-2259.658026473,-2064.557948265 -gdb_118479,COCC(CO)C(C)O,2.18543,0.96388,0.72475,2.4787,79.47,-0.2473,0.0649,0.3122,1631.2549,0.203031,-462.544503,-462.533184,-462.532239,-462.58175,40.409,-2049.6401768081,-2062.9778806031,-2076.0181451321,-1896.504135466 -gdb_118480,COCC(OC)C(C)C,2.13915,1.03555,0.74202,1.226,87.12,-0.2397,0.0888,0.3285,1644.2462,0.225266,-426.610597,-426.598579,-426.597635,-426.648654,41.982,-2227.447989503,-2242.124797504,-2256.351681552,-2061.705292351 -gdb_118481,COCC(OC)C(C)O,1.76141,1.23747,0.81628,2.9676,79.6,-0.2468,0.0691,0.3159,1511.4217,0.202142,-462.539019,-462.527518,-462.526574,-462.576402,40.253,-2046.1989174521,-2059.422414609,-2072.463306647,-1893.148217334 -gdb_118482,CCC(CCO)C1CC1,2.08836,0.92599,0.68159,1.2862,89.41,-0.2608,0.0807,0.3415,1729.053,0.227533,-389.476694,-389.465593,-389.464649,-389.513682,40.306,-2280.0985046391,-2295.3513659021,-2309.57824995,-2113.9410240381 -gdb_118483,CCC(CCO)C1CO1,1.53825,1.22702,0.7268,1.4671,82.3,-0.2574,0.0842,0.3416,1608.4875,0.203628,-425.401319,-425.39042,-425.389476,-425.438295,38.595,-2096.4667809151,-2110.0686659991,-2123.109558037,-1943.416708306 -gdb_118484,CCC(CCO)N1CC1,2.29175,0.98046,0.72441,1.2276,86.22,-0.2339,0.0771,0.311,1623.7179,0.216015,-405.512038,-405.501286,-405.500342,-405.54824,39.231,-2153.6730113911,-2168.2556930421,-2181.889581085,-1993.3996826831 -gdb_118485,CCC(COC)C1CC1,2.11523,0.98575,0.71649,1.0307,90.25,-0.2498,0.0914,0.3412,1687.6414,0.227282,-389.472241,-389.461246,-389.460302,-389.508864,39.737,-2277.304207062,-2292.6235842791,-2306.850468327,-2110.9176856761 -gdb_118486,CCC(COC)C1CO1,2.12729,1.09195,0.79994,1.4037,82.82,-0.2499,0.0823,0.3323,1537.1725,0.203634,-425.393633,-425.382901,-425.381957,-425.430315,37.896,-2091.6437467411,-2105.350425828,-2118.391317866,-1938.409186486 -gdb_118487,CCC(COC)N1CC1,1.90358,1.30923,0.91996,1.7261,86.27,-0.2298,0.0844,0.3141,1410.5281,0.215739,-405.5045,-405.493846,-405.492902,-405.540573,38.59,-2148.9428485491,-2163.5870260821,-2177.220914125,-1988.58857118 -gdb_118488,CCCC(CC)C1CC1,2.06243,0.94053,0.71606,0.057,96.4,-0.269,0.0821,0.3511,1750.5759,0.251146,-353.55616,-353.544932,-353.543988,-353.593075,41.472,-2466.297367682,-2483.2482682991,-2498.661144357,-2286.9791408241 -gdb_118489,CCCC(CC)C1CO1,1.60367,1.14214,0.71279,1.7031,89.35,-0.2615,0.0835,0.345,1693.0105,0.227082,-389.480805,-389.469721,-389.468777,-389.517848,39.813,-2282.678194138,-2297.9417230541,-2312.168607102,-2116.5552265321 -gdb_118490,CCCC(CO)C1CC1,2.16244,0.97088,0.70807,1.7329,89.17,-0.2522,0.0866,0.3388,1685.8726,0.227999,-389.480107,-389.469228,-389.468284,-389.51644,40.069,-2282.240192856,-2297.6323611171,-2311.859245165,-2115.67169386 -gdb_118491,CCCC(CO)C1CO1,2.47635,0.87096,0.6889,3.2067,82.41,-0.252,0.0789,0.3309,1703.1354,0.204305,-425.405159,-425.394618,-425.393674,-425.441613,38.036,-2098.8764154751,-2112.702948781,-2125.743840819,-1945.4987831681 -gdb_118492,CCCC(CO)N1CC1,1.95439,1.12309,0.78981,2.4822,86.34,-0.2439,0.0825,0.3264,1556.3749,0.216456,-405.517811,-405.507293,-405.506348,-405.553786,38.651,-2157.2956208481,-2172.0251396051,-2185.658400139,-1996.8798475971 -gdb_118493,CCCC(OC)C1CC1,2.26429,0.94331,0.70872,1.0764,90.12,-0.2454,0.0919,0.3373,1713.2662,0.226998,-389.475983,-389.464926,-389.463982,-389.512857,39.924,-2279.65234574,-2294.9328173991,-2309.159701447,-2113.423329113 -gdb_118494,CCCC(OC)C1CN1,2.54059,0.93462,0.74772,2.4672,86.09,-0.2371,0.0785,0.3156,1635.781,0.216187,-405.515366,-405.504466,-405.503522,-405.552219,38.792,-2155.761361343,-2170.251171662,-2183.885059705,-1995.896540994 -gdb_118495,CCCC(OC)C1CO1,2.38164,0.9798,0.75431,2.4828,82.86,-0.2485,0.083,0.3315,1605.0695,0.203334,-425.395603,-425.384877,-425.383933,-425.432136,37.989,-2092.8799394711,-2106.5903836121,-2119.6312756501,-1939.551880375 -gdb_118496,CCOC(CC)C1CC1,1.57458,1.40218,0.83443,0.9471,89.62,-0.246,0.0839,0.3299,1526.0535,0.226968,-389.479609,-389.468565,-389.46762,-389.516654,39.976,-2281.927693374,-2297.21632265,-2311.442579189,-2115.805980786 -gdb_118497,CCOC(CC)C1CN1,1.68676,1.24113,0.76504,1.6842,86.57,-0.2438,0.0771,0.321,1584.8049,0.215762,-405.52082,-405.509929,-405.508985,-405.557516,39.019,-2159.1837954291,-2173.679253329,-2187.313141372,-1999.220456167 -gdb_118498,CCOC(CC)C1CO1,1.71611,1.22201,0.76276,1.7894,82.91,-0.2514,0.081,0.3324,1571.516,0.202891,-425.403037,-425.392179,-425.391234,-425.439966,38.319,-2097.5448413771,-2111.1724543301,-2124.212718859,-1944.4652758451 -gdb_118499,CCOC(CO)C1CC1,1.86767,1.24761,0.90746,2.171,82.29,-0.2453,0.0722,0.3175,1430.6407,0.204106,-425.402504,-425.391951,-425.391007,-425.438991,38.159,-2097.2103790801,-2111.0293822781,-2124.070274316,-1943.8534545701 -gdb_118500,CCOC(CO)C1CN1,1.88883,1.25664,0.91373,2.88,78.58,-0.2393,0.0627,0.302,1399.9233,0.193145,-441.443794,-441.433403,-441.432459,-441.480153,37.104,-1974.5160543461,-1987.547533749,-1999.995429782,-1827.456182651 -gdb_118501,CCOC(CO)C1CO1,2.00149,1.15925,0.82117,1.4344,75.31,-0.2414,0.0618,0.3032,1463.817,0.180001,-461.32318,-461.312755,-461.311811,-461.359359,36.828,-1911.1006223151,-1923.2222136681,-1935.077113696,-1770.665363133 -gdb_118502,COC(CCO)C1CC1,2.52846,0.91994,0.73695,1.3529,82.22,-0.2463,0.0786,0.3249,1607.8388,0.20386,-425.394275,-425.383457,-425.382512,-425.430991,38.591,-2092.0466075191,-2105.6993208321,-2118.739585361,-1938.83338257 -gdb_118503,COC(CCO)C1CN1,2.28088,0.95448,0.71201,2.9376,79.2,-0.2458,0.075,0.3208,1613.2495,0.192509,-441.435114,-441.424452,-441.423508,-441.471572,37.638,-1969.0692762261,-1981.9307006901,-1994.378596723,-1822.071527922 -gdb_118504,COC(CCO)C1CO1,2.2386,0.96735,0.71441,2.9002,75.6,-0.2532,0.077,0.3303,1593.0297,0.179541,-461.317196,-461.306501,-461.305557,-461.354008,36.992,-1907.3456084591,-1919.2977723821,-1931.1526724101,-1767.3075624741 -gdb_118505,COCC(CO)C1CC1,2.2504,0.97349,0.72146,1.6346,83.33,-0.2499,0.0802,0.3301,1632.9352,0.203672,-425.393385,-425.382497,-425.381552,-425.430162,38.567,-2091.4881245091,-2105.096912192,-2118.137176721,-1938.3131776091 -gdb_118506,COCC(CO)C1CN1,2.41977,0.938,0.72369,3.2027,79.53,-0.2348,0.0674,0.3022,1611.3991,0.192869,-441.4339,-441.423288,-441.422344,-441.470565,37.427,-1968.3074803001,-1981.200280214,-1993.648176247,-1821.439626359 -gdb_118507,COCC(CO)C1CO1,2.58685,0.92219,0.72317,4.0189,76.05,-0.2516,0.0769,0.3284,1591.4035,0.180451,-461.318478,-461.308181,-461.307237,-461.354666,36.275,-1908.1500749971,-1920.3519875021,-1932.20688753,-1767.720463396 -gdb_118508,COCC(CO)N1CC1,2.05564,1.35411,1.118,1.6291,78.54,-0.222,0.0773,0.2993,1243.9324,0.193399,-441.426079,-441.416027,-441.415082,-441.461511,36.573,-1963.3997324111,-1976.6439373651,-1989.091205889,-1815.7581598731 -gdb_118509,COCC(OC)C1CC1,1.9214,1.17952,0.81253,1.9142,83.71,-0.2461,0.0766,0.3227,1521.8563,0.203123,-425.385593,-425.374738,-425.373793,-425.422982,37.996,-2086.598574381,-2100.228069861,-2113.26833439,-1933.807662989 -gdb_118510,COCC(OC)C1CN1,2.73433,0.97113,0.78327,2.1262,79.97,-0.2379,0.0843,0.3222,1533.0614,0.192545,-441.429312,-441.418709,-441.417764,-441.46579,36.979,-1965.4284690081,-1978.326916503,-1990.774185027,-1818.443270884 -gdb_118511,COCC(OC)C1CO1,2.58169,1.01239,0.78934,1.8625,76.61,-0.2442,0.0862,0.3305,1502.9588,0.179314,-461.30811,-461.297472,-461.296528,-461.345112,36.346,-1901.6440616851,-1913.631993621,-1925.486893649,-1761.72524241 -gdb_118512,OCCC(CO)C1CC1,2.21363,0.91276,0.6841,0.5367,82.19,-0.2566,0.0768,0.3334,1674.4068,0.20452,-425.400302,-425.389594,-425.38865,-425.436743,38.812,-2095.8286042621,-2109.550343565,-2122.591235603,-1942.442814338 -gdb_118513,OCCC(CO)C1CN1,2.27277,0.95671,0.71528,2.7471,78.56,-0.2348,0.0685,0.3033,1589.4489,0.193344,-441.440918,-441.430317,-441.429372,-441.47712,37.911,-1972.7113384621,-1985.6110409751,-1998.058309499,-1825.5529478541 -gdb_118514,OCCC(CO)C1CO1,2.49901,0.86959,0.68796,2.5068,75.18,-0.2544,0.0726,0.327,1632.7801,0.180829,-461.325042,-461.314693,-461.313749,-461.361453,36.774,-1912.2690440731,-1924.4383261101,-1936.293226138,-1771.9793669791 -gdb_118515,OCCC(CO)N1CC1,2.37334,0.97648,0.72695,1.7061,78.85,-0.2399,0.075,0.3149,1564.2004,0.192728,-441.436006,-441.425487,-441.424543,-441.472217,37.887,-1969.6290142541,-1982.580172505,-1995.0280685381,-1822.4762712271 -gdb_118516,CCC(CCO)CC#C,1.94146,0.87863,0.64494,1.0815,88.48,-0.2582,0.0538,0.312,1775.1563,0.202562,-388.257958,-388.246466,-388.245522,-388.295611,40.904,-2143.182315929,-2156.4127156851,-2169.453607723,-1990.8130905851 -gdb_118517,CCC(CCO)CC#N,1.94656,0.8813,0.64514,3.4679,83.34,-0.276,0.0341,0.3101,1744.2729,0.192387,-404.367007,-404.355885,-404.35494,-404.404548,38.767,-2063.0073735261,-2075.5807713591,-2088.028039883,-1916.945241141 -gdb_118518,CCC(COC)CC#C,2.74683,0.82009,0.66964,1.4641,89.31,-0.2555,0.0529,0.3084,1735.6218,0.202247,-388.251348,-388.239906,-388.238962,-388.288903,40.346,-2139.0344814391,-2152.2962566451,-2165.337148683,-1986.603760213 -gdb_118519,CCC(COC)CC#N,2.75776,0.8207,0.66967,4.6793,84.14,-0.2674,0.0329,0.3003,1704.1294,0.192057,-404.360052,-404.348975,-404.348031,-404.397483,38.223,-2058.6430484311,-2071.244684169,-2083.692580202,-1912.5118900561 -gdb_118520,CCCC(CC#C)OC,3.10911,0.77176,0.65527,0.6997,89.17,-0.2397,0.05,0.2897,1787.4509,0.201824,-388.254986,-388.24339,-388.242445,-388.293357,40.671,-2141.317359181,-2154.4824980011,-2167.52276253,-1989.3986852991 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-gdb_118641,CCCC(CCC)C#C,2.6943,0.71265,0.59133,0.4798,95.99,-0.2581,0.0538,0.3119,2013.3414,0.226125,-352.340918,-352.329227,-352.328283,-352.378388,42.097,-2331.573695418,-2346.4569538801,-2360.683837928,-2165.974697827 -gdb_118642,CCCC(CCC)C#N,2.78271,0.71124,0.59393,3.7872,90.75,-0.3077,0.0356,0.3433,1987.2695,0.215972,-368.450438,-368.439091,-368.438147,-368.487823,39.982,-2251.6943097541,-2265.9042510591,-2279.538139102,-2092.4193478651 -gdb_118643,CCCC(CCO)C#C,2.71354,0.7123,0.58958,1.0472,88.6,-0.2572,0.0512,0.3084,1941.7055,0.202678,-388.260698,-388.249187,-388.248242,-388.298092,40.854,-2144.9016905891,-2158.1201676741,-2171.160432203,-1992.3699404141 -gdb_118644,CCCC(CCO)C#N,2.80202,0.71113,0.59218,2.9681,83.43,-0.2739,0.0326,0.3065,1915.5585,0.192484,-404.36989,-404.358721,-404.357777,-404.407182,38.752,-2064.8164819731,-2077.3603868831,-2089.808282916,-1918.598099847 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-gdb_118649,CCCC(OCC)C#N,1.81007,0.97713,0.66734,3.5026,84.54,-0.2817,0.0217,0.3034,1753.1837,0.191666,-404.366743,-404.355608,-404.354664,-404.404168,38.536,-2062.8417111501,-2075.4069513661,-2087.854847399,-1916.7067877211 -gdb_118650,CCNC(CCO)C#N,1.58468,1.24857,0.73386,5.6225,80.67,-0.2319,0.0387,0.2706,1566.8574,0.181335,-420.408056,-420.39728,-420.396336,-420.444747,37.84,-1940.161819123,-1952.0631548171,-1963.918054845,-1799.943678055 -gdb_118651,CCNC(CNC)C#N,1.73166,1.01135,0.67273,4.6779,85.19,-0.2328,0.0338,0.2666,1733.3639,0.193667,-400.522883,-400.511926,-400.510982,-400.559821,38.295,-1999.945856571,-2012.6221658801,-2025.070061913,-1853.145146093 -gdb_118652,CCNC(COC)C#N,2.12351,1.00927,0.78924,3.7337,80.54,-0.2373,0.0298,0.2671,1554.0673,0.180828,-420.395094,-420.384085,-420.383141,-420.43258,37.614,-1932.028047465,-1943.7831735621,-1955.63807359,-1792.308776052 -gdb_118653,CCOC(CCO)C#C,1.79729,0.97511,0.66297,1.5962,82.16,-0.2571,0.0357,0.2927,1714.932,0.1787,-424.179115,-424.167911,-424.166967,-424.216415,39.239,-1957.3743909931,-1969.007780344,-1980.862680372,-1817.8985930721 -gdb_118654,CCOC(CCO)C#N,1.82818,0.9681,0.66352,3.0275,77.13,-0.2746,0.0161,0.2907,1691.1055,0.168337,-440.286022,-440.27514,-440.274195,-440.323209,37.26,-1875.8553243121,-1886.8015913081,-1898.062867822,-1742.6859918411 -gdb_118655,CCOC(CNC)C#N,2.72775,0.80524,0.6496,2.8026,81.3,-0.2339,0.0155,0.2493,1786.5506,0.180622,-420.400772,-420.389742,-420.388798,-420.438053,37.687,-1935.5910435671,-1947.3329919751,-1959.187892003,-1795.743132809 -gdb_118656,CCOC(COC)C#C,1.90382,1.15175,0.86154,1.5361,81.77,-0.2467,0.0379,0.2846,1467.9105,0.178416,-424.168106,-424.157002,-424.156058,-424.205242,38.611,-1950.4661444121,-1962.1622846631,-1974.017184691,-1810.8874350151 -gdb_118657,CCOC(COC)C#N,1.92524,1.15487,0.86372,4.1585,76.82,-0.2646,0.0185,0.2831,1444.1027,0.168038,-440.275042,-440.264249,-440.263305,-440.312032,36.671,-1868.9652754921,-1879.9673907891,-1891.229294812,-1735.672323748 -gdb_118658,COCC(CCO)C#C,2.82396,0.74392,0.61406,0.1537,82.05,-0.2537,0.0527,0.3064,1830.9326,0.178759,-424.172249,-424.160921,-424.159977,-424.209702,39.104,-1953.0659141991,-1964.621492434,-1976.4763924621,-1813.6861251551 -gdb_118659,COCC(CCO)C#N,2.94712,0.74229,0.61802,3.3767,76.97,-0.2701,0.0336,0.3037,1802.4748,0.168576,-440.281178,-440.270207,-440.269263,-440.318481,37.009,-1872.8156707161,-1883.7060894111,-1894.967993434,-1739.7191292891 -gdb_118660,COCC(COC)C#C,2.89745,0.77887,0.64202,2.3555,82.83,-0.2517,0.0569,0.3086,1793.8896,0.178244,-424.162889,-424.151545,-424.150601,-424.200593,38.595,-1947.1924299591,-1958.73796805,-1970.592868078,-1807.9701456741 -gdb_118661,COCC(COC)C#N,3.05272,0.77659,0.64743,5.1922,77.78,-0.268,0.0381,0.306,1763.5401,0.168075,-440.271894,-440.260905,-440.259961,-440.309443,36.517,-1866.98987716,-1877.8690006931,-1889.130904716,-1734.0477029471 -gdb_118662,C#CC(CCO)CCO,2.73338,0.71157,0.58763,2.3251,81.23,-0.2574,0.0484,0.3058,1870.8075,0.179198,-424.18036,-424.169026,-424.168081,-424.217679,39.622,-1958.1556396981,-1969.7074528791,-1981.561725398,-1818.6917644481 -gdb_118663,C(CO)C(CCO)C#N,2.82231,0.71078,0.59035,2.5955,76.14,-0.2746,0.0295,0.3041,1844.2595,0.168965,-440.289214,-440.27822,-440.277276,-440.326426,37.527,-1877.8583330401,-1888.7343190281,-1899.996223051,-1744.7046882941 -gdb_118664,CCCC(CCC)C=O,2.57902,0.71373,0.5873,2.5797,90.84,-0.2445,-0.0179,0.2266,2014.692,0.225913,-389.518278,-389.50649,-389.505546,-389.55688,40.978,-2306.1928388951,-2321.0146014751,-2335.241485523,-2141.04815782 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-gdb_118677,CC1C(C)C1(C)CCO,2.70078,0.8569,0.80837,1.3737,89.61,-0.2512,0.0781,0.3293,1612.8325,0.226332,-389.482258,-389.470675,-389.469731,-389.518885,42.056,-2283.5899647151,-2298.5403666401,-2312.767250688,-2117.2059533651 -gdb_118678,CC1C(C)C1(O)CCO,2.88041,0.86653,0.80612,0.5627,82.41,-0.2473,0.0599,0.3072,1567.3386,0.202678,-425.411482,-425.400158,-425.399214,-425.447928,40.857,-2102.844154882,-2116.179348641,-2129.220240679,-1949.461502503 -gdb_118679,CC1C(O)C1(C)CCO,2.88314,0.84805,0.81205,2.0874,82.36,-0.2396,0.0669,0.3066,1562.4822,0.202741,-425.4066,-425.395263,-425.394319,-425.443154,40.773,-2099.7806559441,-2113.107692086,-2126.148584124,-1946.465774537 -gdb_118680,CC1C(O)C1(O)CCO,3.08928,0.87423,0.82116,2.2123,75.19,-0.2329,0.0545,0.2874,1502.5699,0.17938,-461.336534,-461.325717,-461.324773,-461.372496,39.136,-1919.480377501,-1931.355985326,-1943.210885354,-1778.908948866 -gdb_118681,CC1N(C)C1(C)CCO,2.85643,0.87102,0.83305,2.0445,86.19,-0.2139,0.0762,0.2902,1561.1282,0.214353,-405.51795,-405.506457,-405.505513,-405.554705,41.311,-2157.382844599,-2171.5005420811,-2185.134430124,-1997.456528368 -gdb_118682,CCCC1(C)C(C)C1C,2.02235,1.01542,0.93583,0.0553,96.67,-0.2483,0.0789,0.3272,1554.9048,0.249933,-353.561457,-353.549749,-353.548805,-353.598016,43.244,-2469.6212828551,-2486.2709791521,-2501.68385521,-2290.079662793 -gdb_118683,CCCC1(C)C(C)C1O,2.10385,1.04029,0.9406,1.2873,89.51,-0.2368,0.0605,0.2973,1496.739,0.226224,-389.486347,-389.474868,-389.473923,-389.52299,42.009,-2286.1558490161,-2301.1715118771,-2315.397768416,-2119.7818778101 -gdb_118684,CCCC1(C)C(C)N1C,2.12715,1.03122,0.94802,1.2085,93.45,-0.2087,0.0779,0.2866,1513.9041,0.237926,-369.595669,-369.584104,-369.58316,-369.632127,42.502,-2342.485449419,-2358.3356992501,-2373.155579303,-2169.2578249151 -gdb_118685,CCCC1(C)C(O)C1O,2.13819,1.08592,0.9599,1.9409,82.2,-0.2271,0.0556,0.2827,1424.1674,0.203323,-425.409499,-425.398702,-425.397758,-425.445049,40.168,-2101.5998045351,-2115.2656955371,-2128.3065875751,-1947.6549040921 -gdb_118686,CCCC1(O)C(C)C1C,2.10846,0.99856,0.93487,1.3763,89.45,-0.2405,0.0744,0.3149,1521.2839,0.226039,-389.488665,-389.47716,-389.476216,-389.525182,42.196,-2287.6104148781,-2302.6097625051,-2316.836646553,-2121.157377538 -gdb_118687,CCCC1(O)C(C)C1O,2.19459,1.02885,0.94829,1.2268,82.47,-0.2408,0.0697,0.3105,1456.3797,0.202545,-425.413137,-425.401981,-425.401036,-425.44939,40.827,-2103.8826822771,-2117.323297548,-2130.363562077,-1950.378920661 -gdb_118688,CCCC1(O)C(O)C1O,2.23833,1.05694,0.95349,1.0756,75.01,-0.2244,0.0505,0.2748,1395.6843,0.179381,-461.334511,-461.323906,-461.322962,-461.370109,39.148,-1918.2109267941,-1930.2195665271,-1942.0744665551,-1777.411084883 -gdb_118689,CCOC1(C)C(C)C1C,1.98445,1.1818,1.05676,0.9525,90,-0.2321,0.0795,0.3116,1403.7533,0.225787,-389.484613,-389.47321,-389.472265,-389.520813,41.728,-2285.0677484101,-2300.131101955,-2314.357358494,-2118.415790717 -gdb_118690,CCOC1(C)C(C)C1O,2.06927,1.20804,1.06293,1.7439,82.75,-0.2221,0.0692,0.2913,1348.0129,0.202398,-425.407325,-425.396232,-425.395287,-425.443467,40.26,-2100.2355999691,-2113.7157483071,-2126.756012836,-1946.662184854 -gdb_118691,CCOC1(C)C(O)C1O,2.07827,1.27586,1.09353,1.7279,75.17,-0.2269,0.0667,0.2936,1275.2515,0.179557,-461.333789,-461.323472,-461.322528,-461.368868,38.195,-1917.7578652961,-1929.9472276211,-1941.802127649,-1776.6323462141 -gdb_118692,COCC1(C)C(C)C1C,2.10905,1.08468,0.99346,0.9415,90.48,-0.248,0.079,0.327,1450.6985,0.22613,-389.47633,-389.464867,-389.463923,-389.512769,41.429,-2279.8700913631,-2294.8957943681,-2309.122678416,-2113.368108321 -gdb_118693,COCC1(C)C(C)C1O,2.21873,1.08615,0.99134,1.6484,83.46,-0.2423,0.0733,0.3156,1406.779,0.202485,-425.39997,-425.388777,-425.387833,-425.436264,40.163,-2095.6202712741,-2109.0376687121,-2122.07856075,-1942.142237527 -gdb_118694,COCC1(C)C(C)N1C,2.22296,1.10218,1.01072,2.1625,87.3,-0.2117,0.0763,0.2879,1408.7902,0.213959,-405.510234,-405.498829,-405.497885,-405.546684,40.764,-2152.5409851551,-2166.7139034291,-2180.347791472,-1992.4232786791 -gdb_118695,COCC1(C)C(O)C1O,2.27386,1.11446,0.9943,1.3316,76.04,-0.232,0.0546,0.2866,1347.9644,0.179398,-461.322411,-461.311815,-461.31087,-461.358065,38.369,-1910.6180678941,-1922.6323552081,-1934.4866277271,-1769.8533664871 -gdb_118696,COCC1(O)C(C)C1C,2.24314,1.05219,0.98356,1.8757,83.32,-0.2331,0.0777,0.3108,1424.5835,0.202712,-425.403878,-425.392797,-425.391852,-425.440023,40.068,-2098.0725764461,-2111.560254892,-2124.600519421,-1944.5010438581 -gdb_118697,COCC1(O)C(C)C1O,2.36565,1.0601,0.98843,1.5963,76.24,-0.2348,0.0702,0.305,1373.5289,0.179187,-461.327447,-461.316732,-461.315788,-461.36319,38.703,-1913.7782032181,-1925.717816961,-1937.572716989,-1773.069350112 -gdb_118698,COCC1(O)C(O)C1O,2.42879,1.08038,0.99138,2.099,68.84,-0.2355,0.0492,0.2848,1316.7269,0.155828,-497.24803,-497.237798,-497.236854,-497.283315,37.092,-1727.6100881161,-1738.075055709,-1748.7439637271,-1599.7287739881 -gdb_118699,OCCC1(O)C(O)C1O,2.24907,1.06143,0.95281,3.5006,67.67,-0.236,0.0433,0.2793,1332.105,0.156043,-497.254038,-497.243714,-497.24277,-497.289433,37.793,-1731.3801621881,-1741.7873989531,-1752.4563069711,-1603.56787405 -gdb_118700,CC1(CCO)C2CC1C2,3.10773,1.05915,0.92279,1.3072,85.95,-0.2618,0.08,0.3419,1366.7637,0.206132,-388.226887,-388.21767,-388.216726,-388.260871,35.84,-2123.68498379,-2138.3429665211,-2151.383858559,-1969.0134279251 -gdb_118701,CC1(CCO)C2CC1O2,3.21173,1.04543,0.90544,1.8437,78.54,-0.2397,0.0782,0.3179,1347.2271,0.181191,-424.145322,-424.136072,-424.135128,-424.179809,34.961,-1936.1689793561,-1949.028521293,-1960.8834213211,-1794.927998618 -gdb_118702,CCCC1(C)C2CC1C2,3.06109,1.05649,0.92005,0.1202,93.22,-0.2771,0.0867,0.3638,1433.1185,0.229517,-352.306763,-352.297312,-352.296368,-352.340972,37.12,-2310.141125523,-2326.4300041451,-2340.656888193,-2142.4958210831 -gdb_118703,CCCC1(C)C2CC1O2,3.17246,1.03974,0.90849,1.9295,85.64,-0.2334,0.0837,0.3171,1405.49,0.204526,-388.224577,-388.215135,-388.214191,-388.259151,36.222,-2122.2354380001,-2136.7522312061,-2149.793123244,-1967.934112445 -gdb_118704,CCCC1(O)C2CC1C2,3.37502,1.02771,0.91645,1.278,86.27,-0.2539,0.0733,0.3271,1405.2282,0.205719,-388.242171,-388.232989,-388.232045,-388.276114,35.991,-2133.275831346,-2147.955776892,-2160.99666893,-1978.5785476121 -gdb_118705,CCCC1(O)C2CC1O2,3.51073,1.01521,0.90672,1.7127,78.63,-0.2523,0.0768,0.3291,1376.2915,0.181606,-424.160956,-424.152126,-424.151182,-424.194729,34.336,-1945.9794550621,-1959.102550779,-1970.957450807,-1804.290432898 -gdb_118706,CCOC1(C)C2CC1C2,3.12756,1.17651,1.00088,0.9573,86.59,-0.2462,0.091,0.3372,1313.8889,0.205054,-388.236119,-388.226775,-388.225831,-388.270621,35.808,-2129.478146878,-2144.056435966,-2157.097328004,-1975.131640675 -gdb_118707,CCOC1(C)C2CC1O2,3.22631,1.16077,0.98522,1.8665,79.21,-0.2319,0.0807,0.3126,1287.1798,0.180243,-424.151551,-424.142315,-424.141371,-424.186041,34.833,-1940.0777329171,-1952.9460599801,-1964.800960008,-1798.838634706 -gdb_118708,COCC1(C)C2CC1C2,3.23836,1.10819,0.96749,0.9394,87.18,-0.2502,0.0847,0.335,1343.9655,0.205626,-388.221432,-388.212158,-388.211214,-388.255738,35.372,-2120.261922195,-2134.884136913,-2147.925028951,-1965.792424228 -gdb_118709,COCC1(C)C2CC1O2,3.3502,1.09566,0.95782,2.6167,79.61,-0.2357,0.0797,0.3154,1312.9481,0.180778,-424.138201,-424.129017,-424.128072,-424.172532,34.407,-1931.7004877671,-1944.6014452981,-1956.455717817,-1790.361615625 -gdb_118710,COCC1(C)C2CN1C2,3.36813,1.11358,0.97707,1.2076,83.59,-0.2244,0.0749,0.2993,1315.7847,0.193941,-404.245952,-404.236729,-404.235785,-404.280379,34.631,-1987.0442715311,-2000.8093089551,-2013.257204988,-1839.02807612 -gdb_118711,COCC1(O)C2CC1C2,3.30151,1.13692,0.99436,0.9719,79.69,-0.2475,0.0767,0.3242,1287.1956,0.181638,-424.151824,-424.14267,-424.141726,-424.186349,34.341,-1940.249042874,-1953.168825675,-1965.023725703,-1799.031907478 -gdb_118712,COCC1(O)C2CC1O2,3.21537,1.19656,0.97525,2.0053,72.43,-0.2526,0.0684,0.321,1242.9434,0.15764,-460.070997,-460.062293,-460.061349,-460.105397,32.635,-1753.1961400821,-1764.620568936,-1775.289476954,-1625.015504161 -gdb_118713,OCCC1(O)C2CC1C2,3.43363,1.02826,0.91714,0.4279,78.95,-0.2549,0.0735,0.3284,1339.9749,0.182313,-424.162461,-424.153491,-424.152547,-424.196291,34.718,-1946.9238561071,-1959.959100564,-1971.814000592,-1805.270601956 -gdb_118714,OCCC1(O)C2CC1O2,3.55989,1.00989,0.9025,1.18,71.22,-0.252,0.0727,0.3247,1315.2633,0.158302,-460.081335,-460.072745,-460.071801,-460.114956,33.046,-1759.6833281241,-1771.179293004,-1781.848201022,-1631.0138626921 -gdb_118715,CC1(CCO)C2CCC12,3.81211,0.86516,0.83077,1.2669,85.95,-0.2482,0.0805,0.3287,1503.8005,0.205355,-388.256633,-388.246948,-388.246004,-388.291111,36.84,-2142.3508665041,-2156.715175023,-2169.756067061,-1987.989300085 -gdb_118716,CC1(CCO)C2CCN12,3.854,0.89224,0.85572,2.2029,82.11,-0.2256,0.0829,0.3085,1453.6404,0.193996,-404.29775,-404.288291,-404.287347,-404.332021,35.898,-2019.5479827131,-2033.1649280131,-2045.612824046,-1871.433895898 -gdb_118717,CC1(CCO)C2COC12,3.94219,0.8725,0.8351,0.8554,78.67,-0.2309,0.0761,0.307,1453.3497,0.181197,-424.172493,-424.162972,-424.162028,-424.207134,35.307,-1953.219026395,-1965.9085133931,-1977.7634134211,-1812.074682043 -gdb_118718,CCCC1(C)C2CCC12,2.43232,1.13576,0.91967,0.1907,92.82,-0.2452,0.0853,0.3305,1441.5368,0.228717,-352.336604,-352.326702,-352.325758,-352.371427,38.107,-2328.8666215921,-2344.8724936551,-2359.099377703,-2161.606607678 -gdb_118719,CCCC1(C)C2COC12,2.50973,1.1525,0.92648,1.5909,85.74,-0.2285,0.0793,0.3078,1394.8395,0.204528,-388.252608,-388.242819,-388.241874,-388.288447,36.582,-2139.8251427791,-2154.1241903621,-2167.164454891,-1986.3176161091 -gdb_118720,CCCC1(O)C2CCC12,2.60717,1.09866,0.91379,1.3271,85.57,-0.241,0.0722,0.3131,1413.528,0.204999,-388.261757,-388.252124,-388.25118,-388.296235,37.013,-2145.56622262,-2159.963161607,-2173.004053645,-1991.2046562011 -gdb_118721,CCCC1(O)C2COC12,2.71744,1.10538,0.9146,0.5996,78.5,-0.2252,0.0675,0.2928,1371.4373,0.180974,-424.176563,-424.167161,-424.166216,-424.21107,35.394,-1955.7729880251,-1968.5371485941,-1980.3914211131,-1814.544557467 -gdb_118722,CCOC1(C)C2CCC12,2.36001,1.35047,1.03407,1.0083,86.03,-0.2367,0.0861,0.3228,1293.9174,0.204673,-388.260928,-388.251299,-388.250355,-388.295318,36.6,-2145.046017659,-2159.445466682,-2172.48635872,-1990.629230448 -gdb_118723,CCOC1(C)C2COC12,2.4114,1.3874,1.05509,1.4102,78.92,-0.2247,0.0735,0.2981,1241.2531,0.180551,-424.174629,-424.165219,-424.164275,-424.208954,35.059,-1954.5593856191,-1967.318526116,-1979.173426144,-1813.216748423 -gdb_118724,COCC1(C)C2CCC12,2.58694,1.18806,0.96855,0.8303,86.69,-0.249,0.0839,0.3329,1351.5687,0.205052,-388.250528,-388.240895,-388.239951,-388.28515,36.241,-2138.519924059,-2152.9168630461,-2165.957755084,-1984.248718936 -gdb_118725,COCC1(C)C2CCN12,2.62447,1.23924,1.00041,2.4465,83.03,-0.2253,0.0767,0.302,1301.7866,0.193325,-404.289191,-404.279695,-404.278751,-404.323662,35.441,-2014.1771331821,-2027.770860649,-2040.218756682,-1866.1885481671 -gdb_118726,COCC1(C)C2COC12,2.71635,1.18449,0.96418,1.7553,79.58,-0.2319,0.0811,0.3131,1314.6831,0.180916,-424.166037,-424.156604,-424.15566,-424.200541,34.739,-1949.1678282911,-1961.9125360811,-1973.767436109,-1807.937515206 -gdb_118727,COCC1(O)C2CCC12,2.87455,1.13184,0.96015,1.7919,79.44,-0.2361,0.0786,0.3146,1325.9704,0.181592,-424.176506,-424.167269,-424.166324,-424.210628,34.935,-1955.7372200121,-1968.604919566,-1980.459192085,-1814.267198489 -gdb_118728,COCC1(O)C2COC12,3.01241,1.13971,0.96097,1.54,72.25,-0.2216,0.0756,0.2972,1282.558,0.157525,-460.091106,-460.082091,-460.081147,-460.125174,33.342,-1765.8147185631,-1777.043992118,-1787.712900136,-1637.4257496541 -gdb_118729,OCCC1(O)C2CCC12,2.64243,1.09974,0.91584,2.1489,78.18,-0.2324,0.0744,0.3068,1350.0778,0.181473,-424.180788,-424.171256,-424.170312,-424.215317,35.923,-1958.4242135501,-1971.1067979491,-1982.9616979771,-1817.2095881901 -gdb_118730,OCCC1(O)C2COC12,2.74714,1.10378,0.91229,1.1874,70.94,-0.2324,0.0607,0.2931,1310.2798,0.157628,-460.096341,-460.087191,-460.086246,-460.130649,34.102,-1769.0997281781,-1780.2442880181,-1790.9125685271,-1640.861361429 -gdb_118731,CC1(CCO)CC(=N)O1,3.00091,0.93335,0.83097,1.5159,76.84,-0.2603,0.0281,0.2883,1446.0493,0.169394,-440.289412,-440.279729,-440.278785,-440.324331,35.748,-1877.9825798221,-1889.681230109,-1900.9431341321,-1743.390056939 -gdb_118732,CC1(CC(=O)C1)CCO,3.47684,0.8173,0.76942,3.3057,79.23,-0.2398,-0.0178,0.2221,1538.0835,0.179699,-424.233102,-424.223084,-424.22214,-424.268637,36.971,-1991.251719376,-2003.629334401,-2015.4842344291,-1850.66836807 -gdb_118733,CC1(CCO)CC(=O)N1,3.11261,0.88514,0.80022,4.4655,76.26,-0.2455,0.0376,0.2832,1479.2644,0.169161,-440.307464,-440.297532,-440.296587,-440.342835,36.33,-1889.3103722901,-1900.852772836,-1912.11404935,-1755.001483475 -gdb_118734,CC1(CCO)CC(=O)O1,3.0226,0.93239,0.83008,2.9872,71.7,-0.2717,0.0107,0.2824,1423.3905,0.157373,-460.194226,-460.18472,-460.183776,-460.228996,34.738,-1830.5234466431,-1841.4446132791,-1852.1135212971,-1702.574989052 -gdb_118735,CCCC1(C)CC(=N)O1,2.93677,0.94253,0.83738,3.0331,84.39,-0.2564,0.0329,0.2892,1504.7579,0.192737,-404.369769,-404.359839,-404.358895,-404.404921,37.01,-2064.7405533841,-2078.0619419451,-2090.509837978,-1917.1793019981 -gdb_118736,CCCC1(CC(=O)C1)C,3.40067,0.81967,0.77036,3.0311,86.5,-0.238,-0.0162,0.2219,1605.2315,0.203037,-388.31356,-388.303292,-388.302348,-388.349394,38.28,-2178.0730713471,-2192.0715421191,-2205.112434157,-2024.5624071321 -gdb_118737,CCCC1(C)CC(=O)N1,3.04735,0.88916,0.8017,4.0632,83.45,-0.2435,0.0396,0.2831,1543.0799,0.192643,-404.388305,-404.378169,-404.377225,-404.423799,37.586,-2076.3720602081,-2089.5641819151,-2102.012077948,-1929.0254169001 -gdb_118738,CCCC1(C)CC(=O)O1,2.95985,0.94122,0.83648,4.2524,79.2,-0.2688,0.0156,0.2845,1482.2201,0.180706,-424.274696,-424.264938,-424.263994,-424.309709,36.006,-2017.3523287221,-2029.8930960871,-2041.7479961151,-1876.4414177181 -gdb_118739,CCCC1(CC(=O)C1)O,2.90191,0.91193,0.80808,1.8622,79.33,-0.2404,-0.0241,0.2163,1509.8943,0.179207,-424.240529,-424.230518,-424.229574,-424.27598,37.261,-1995.9122287191,-2008.2942363071,-2020.1491363351,-1855.276166657 -gdb_118740,CCOC1(CC(=O)C1)C,3.38465,0.9021,0.83514,3.1145,80.04,-0.2399,-0.0188,0.2211,1476.6039,0.178924,-424.235992,-424.226036,-424.225092,-424.271321,36.853,-1993.0652203861,-2005.4817409691,-2017.336640997,-1852.352602226 -gdb_118741,COCC1(C)CC(=N)O1,3.29791,0.95534,0.86824,3.2819,78.13,-0.2575,0.0312,0.2887,1423.6768,0.168778,-440.281767,-440.272056,-440.271112,-440.316758,35.256,-1873.1852735171,-1884.8663535521,-1896.128257575,-1738.637931282 -gdb_118742,CC1(CC(=O)C1)COC,2.83612,0.97939,0.85312,3.0024,80.16,-0.2392,-0.0171,0.222,1441.633,0.179274,-424.229064,-424.21906,-424.218115,-424.264598,36.494,-1988.7178380341,-2001.1042381851,-2012.958510704,-1848.1338592191 -gdb_118743,COCC1(C)CC(=O)N1,3.06739,0.97016,0.85995,4.2131,77.04,-0.2446,0.0376,0.2823,1420.227,0.168996,-440.303366,-440.293541,-440.292596,-440.338536,35.69,-1886.7388404081,-1898.3483844171,-1909.609660931,-1752.3038222841 -gdb_118744,COCC1(C)CC(=O)O1,2.81657,1.13541,0.98018,3.0573,71.96,-0.2625,0.0096,0.2721,1269.3085,0.157022,-460.18621,-460.176715,-460.175771,-460.221021,34.243,-1825.4933344991,-1836.421403734,-1847.090311752,-1697.5706047771 -gdb_118745,COCC1(CC(=O)C1)O,3.20087,0.9467,0.84966,3.6213,73.03,-0.2392,-0.0193,0.2199,1409.5788,0.155889,-460.158176,-460.148572,-460.147628,-460.193264,35.094,-1807.9017471931,-1818.761417947,-1829.430325965,-1680.152837464 -gdb_118746,C1C(=O)CC1(CCO)O,3.54765,0.95634,0.88822,4.4251,72.13,-0.233,-0.0149,0.2181,1341.9651,0.156792,-460.167179,-460.157903,-460.156959,-460.201635,35.114,-1813.5512107201,-1824.616704426,-1835.285612444,-1685.4057153031 -gdb_118747,CC1(CCO)CC(O)C1,2.89677,0.85028,0.75886,2.5636,81.77,-0.2545,0.0729,0.3274,1585.6946,0.204009,-425.410114,-425.399725,-425.398781,-425.445456,39.062,-2101.9857225701,-2115.907637244,-2128.948529282,-1947.910300255 -gdb_118748,CC1CC(C)(CCO)C1,2.945,0.82718,0.74796,1.3959,89.4,-0.261,0.08,0.3409,1666.9447,0.227334,-389.486061,-389.475325,-389.474381,-389.521861,40.316,-2285.9763814421,-2301.4582834901,-2315.685167538,-2119.0734201491 -gdb_118749,CC1CC(C)(CCO)O1,2.5122,0.99331,0.83232,0.9307,82.21,-0.2412,0.0781,0.3194,1503.9515,0.203468,-425.418826,-425.408288,-425.407343,-425.454722,38.8,-2107.4525809781,-2121.2809968111,-2134.3212613401,-1953.7247986491 -gdb_118750,CC1CC(O)(CCO)C1,2.43544,0.9867,0.82022,2.2498,81.53,-0.2483,0.0663,0.3146,1508.8531,0.203719,-425.414383,-425.403907,-425.402963,-425.449915,39.239,-2104.6645584911,-2118.531879882,-2131.5727719201,-1950.708362886 -gdb_118751,CCCC1(C)CC(C)C1,2.89903,0.82916,0.74917,0.1119,96.68,-0.2723,0.0811,0.3534,1733.8155,0.250688,-353.566252,-353.555278,-353.554333,-353.602288,41.6,-2472.6301885101,-2489.7404764131,-2505.152724962,-2292.760381241 -gdb_118752,CCCC1(C)CC(C)O1,2.48757,0.9909,0.83046,1.3918,89.51,-0.2382,0.0822,0.3204,1569.9497,0.22692,-389.499006,-389.488287,-389.487342,-389.534964,40.031,-2294.0994854471,-2309.5920551481,-2323.818311687,-2127.2956705761 -gdb_118753,CCCC1(C)CC(O)C1,3.02533,0.81537,0.74298,1.5697,88.96,-0.2536,0.0742,0.3278,1681.849,0.22726,-389.490844,-389.480158,-389.479214,-389.526602,40.399,-2288.977756989,-2304.4910344871,-2318.717918535,-2122.0484403181 -gdb_118754,CCCC1(O)CC(C)C1,3.27782,0.80387,0.74703,1.3081,89.73,-0.2506,0.0722,0.3228,1706.5539,0.22697,-389.495241,-389.484488,-389.483544,-389.53109,40.516,-2291.7369140621,-2307.2081484571,-2321.435032505,-2124.86470071 -gdb_118755,CCCC1(O)CC(O)C1,2.32668,1.06702,0.85783,0.415,82.07,-0.2472,0.075,0.3222,1469.9625,0.203778,-425.419335,-425.409006,-425.408062,-425.454467,39.122,-2107.7719830591,-2121.731548273,-2134.772440311,-1953.5647838541 -gdb_118756,CCCC1(CN(C1)C)O,3.2541,0.83384,0.76654,1.9459,86.91,-0.2061,0.0685,0.2746,1649.2678,0.215094,-405.527089,-405.516353,-405.515409,-405.563057,39.519,-2163.1176493501,-2177.710371145,-2191.344259188,-2002.6974835361 -gdb_118757,CCOC1(C)CC(C)C1,2.87068,0.91586,0.81105,0.9946,90.2,-0.2397,0.0843,0.324,1600.7225,0.226662,-389.490456,-389.479771,-389.478827,-389.526149,40.151,-2288.734283497,-2304.2481885041,-2318.475072552,-2121.764178741 -gdb_118758,CCOC1(C)CC(O)C1,2.13027,1.32151,0.96873,2.5298,82.52,-0.2456,0.0764,0.3219,1342.3558,0.203595,-425.414691,-425.404592,-425.403648,-425.449552,38.509,-2104.8578312631,-2118.961723547,-2132.002615585,-1950.480577119 -gdb_118759,CCOC1(CN(C1)C)C,2.91838,0.95622,0.84042,1.4896,87.71,-0.2051,0.0828,0.288,1541.5902,0.214761,-405.521158,-405.510532,-405.509588,-405.556925,39.148,-2159.3958934711,-2174.057641256,-2187.691529299,-1998.849598348 -gdb_118760,CN1CC(C1)(CCO)O,3.6358,0.80218,0.75549,1.7796,79.49,-0.2229,0.0752,0.298,1599.5843,0.19247,-441.450269,-441.440077,-441.439133,-441.485519,37.813,-1978.579175121,-1991.735528815,-2004.1834248481,-1830.823395945 -gdb_118761,COCC1(C)CC(C)C1,3.08368,0.86813,0.789,0.8653,90.39,-0.2506,0.0816,0.3322,1626.4138,0.226938,-389.481394,-389.470646,-389.469702,-389.517313,39.799,-2283.0477969391,-2298.5221688791,-2312.749052927,-2116.219509217 -gdb_118762,COCC1(C)CC(C)O1,2.79804,0.98366,0.8507,1.1876,82.99,-0.2418,0.0789,0.3207,1499.4374,0.2029,-425.412647,-425.40207,-425.401126,-425.448676,38.353,-2103.5752028671,-2117.3791458491,-2130.420037887,-1949.9308792351 -gdb_118763,COCC1(C)CC(O)C1,3.24187,0.85156,0.78182,2.1658,82.74,-0.2546,0.0739,0.3285,1575.2611,0.203508,-425.405946,-425.395507,-425.394563,-425.441477,38.594,-2099.370265058,-2113.260804282,-2126.30169632,-1945.413441944 -gdb_118764,COCC1(O)CC(C)C1,2.66749,1.01197,0.85981,1.9846,82.83,-0.2475,0.0787,0.3262,1479.8141,0.203661,-425.410834,-425.400505,-425.399561,-425.446331,38.358,-2102.4375290501,-2116.397094264,-2129.437986302,-1948.45937063 -gdb_118765,COCC1(O)CC(O)C1,2.55541,1.10566,0.9061,1.6757,75.74,-0.2478,0.0752,0.323,1371.474,0.180408,-461.336549,-461.326639,-461.325695,-461.371389,36.964,-1919.4897901361,-1931.934548624,-1943.7894486521,-1778.2142964031 -gdb_118766,CN1CC(C1)(COC)O,3.60586,0.8654,0.80576,2.8396,80.69,-0.2059,0.075,0.2809,1546.0523,0.191863,-441.443049,-441.432786,-441.431842,-441.478622,37.295,-1974.048560141,-1987.160360696,-1999.608256729,-1826.495466372 -gdb_118767,OCCC1(O)CC(O)C1,2.91871,1.07726,0.93126,1.7821,74.88,-0.2389,0.0616,0.3006,1322.6662,0.181128,-461.345595,-461.335979,-461.335035,-461.379811,37.091,-1925.1662365501,-1937.7954826841,-1949.6503827121,-1783.4991772011 -gdb_118768,CC1(C)CC1(C)CCO,2.80071,0.91874,0.79343,1.2771,89.9,-0.2515,0.0807,0.3323,1578.7686,0.225972,-389.482013,-389.47048,-389.469536,-389.518811,42.319,-2283.4362250101,-2298.4180023851,-2312.644886433,-2117.1595176991 -gdb_118769,CC1(C)CC1(O)CCO,2.9545,0.90875,0.79819,0.4818,82.66,-0.2465,0.0683,0.3148,1540.0893,0.202337,-425.411567,-425.400406,-425.399461,-425.447542,41.186,-2102.8974931471,-2116.334970873,-2129.375235402,-1949.2192840291 -gdb_118770,CC1(C)NC1(C)CCO,2.39531,1.19884,0.96955,2.0193,86.15,-0.221,0.0668,0.2877,1364.7423,0.215085,-405.530856,-405.519775,-405.518831,-405.566929,41.205,-2165.4814757531,-2179.857706943,-2193.491594986,-2005.1271983841 -gdb_118771,CC1(C)OC1(C)CCO,2.85684,0.96212,0.81987,0.6557,82.51,-0.2537,0.0808,0.3345,1508.0396,0.201662,-425.417325,-425.405966,-425.405022,-425.453872,40.977,-2106.5106899691,-2119.823920913,-2132.864812951,-1953.191415999 -gdb_118772,CC1(O)CC1(C)CCO,2.86386,0.93391,0.81115,2.3207,82.83,-0.2474,0.0733,0.3207,1517.6785,0.202278,-425.409996,-425.398808,-425.397863,-425.446103,41.182,-2101.911676508,-2115.3322114911,-2128.37247602,-1948.3162985781 -gdb_118773,CC1(O)CC1(O)CCO,3.06682,1.05987,0.91665,2.9301,75.98,-0.2283,0.062,0.2903,1347.9064,0.179417,-461.344103,-461.333777,-461.332833,-461.378753,39.266,-1924.2299931221,-1936.4137078661,-1948.268607894,-1782.835272679 -gdb_118774,CCCC1(C)CC1(C)C,2.76037,0.91733,0.79375,0.061,97.22,-0.2487,0.0798,0.3285,1646.2388,0.249312,-353.561878,-353.550098,-353.549154,-353.599055,43.609,-2469.885464144,-2486.4899797931,-2501.902855851,-2290.7316446441 -gdb_118775,CCCC1(C)CC1(C)O,2.83924,0.91731,0.79696,1.2685,90.06,-0.2446,0.0732,0.3178,1593.3198,0.225754,-389.490005,-389.478656,-389.477711,-389.526069,42.423,-2288.4512769381,-2303.5485159691,-2317.774772508,-2121.7139780211 -gdb_118776,CCCC1(C)OC1(C)C,2.82337,0.95909,0.81649,1.6188,89.91,-0.2519,0.0812,0.3331,1578.0135,0.225061,-389.497216,-389.485638,-389.484693,-389.533944,42.25,-2292.976244337,-2307.9297838071,-2322.156040346,-2126.6556113961 -gdb_118777,CCCC1(O)CC1(C)C,2.9199,0.91511,0.80182,1.2847,90.21,-0.2475,0.0733,0.3208,1602.6125,0.225678,-389.491466,-389.480071,-389.479126,-389.527611,42.459,-2289.3680675871,-2304.4364412041,-2318.662697743,-2122.681596899 -gdb_118778,CCCC1(O)CC1(C)O,3.02309,0.91244,0.80633,2.3566,82.85,-0.2293,0.0608,0.29,1551.9364,0.202252,-425.419348,-425.40844,-425.407496,-425.454969,40.942,-2107.7801406761,-2121.376378179,-2134.417270217,-1953.879793372 -gdb_118779,CCOC1(C)CC1(C)C,2.71041,1.04825,0.88263,0.9265,90.62,-0.2407,0.0831,0.3238,1491.835,0.225261,-389.486104,-389.474743,-389.473799,-389.522202,42.111,-2286.0033643291,-2301.093073252,-2315.3199573,-2119.287400718 -gdb_118780,CCOC1(C)CC1(C)O,2.77503,1.04903,0.88702,1.5615,83.48,-0.2383,0.0775,0.3157,1440.5206,0.201456,-425.413023,-425.40193,-425.400985,-425.448788,41.05,-2103.8111462511,-2117.291294589,-2130.331559118,-1950.001160243 -gdb_118781,COCC1(C)CC1(C)C,2.89733,0.96157,0.83347,0.9932,90.9,-0.2492,0.0782,0.3274,1546.2487,0.225715,-389.476493,-389.465098,-389.464154,-389.512763,41.733,-2279.9723753301,-2295.0407489471,-2309.267632995,-2113.364343267 -gdb_118782,COCC1(C)CC1(C)O,2.96577,0.96466,0.83899,1.7085,83.83,-0.2477,0.0706,0.3183,1492.2576,0.201938,-425.40382,-425.392716,-425.391772,-425.439733,40.622,-2098.0361809241,-2111.509426663,-2124.550318701,-1944.319066248 -gdb_118783,COCC1(C)NC1(C)C,2.99492,0.96513,0.8301,1.4979,87.46,-0.232,0.0767,0.3087,1528.962,0.214246,-405.522204,-405.510857,-405.509912,-405.558635,41.012,-2160.052267885,-2174.2615816811,-2187.894842215,-1999.9226387381 -gdb_118784,COCC1(C)OC1(C)C,3.0633,0.97065,0.82944,2.3527,83.68,-0.2514,0.0798,0.3312,1512.0409,0.201068,-425.409357,-425.397906,-425.396962,-425.446287,40.569,-2101.5106982571,-2114.766198373,-2127.807090411,-1948.4317602341 -gdb_118785,COCC1(O)CC1(C)C,3.09145,0.96141,0.84682,1.9032,83.93,-0.2375,0.0776,0.3151,1498.3658,0.202376,-425.406527,-425.39561,-425.394666,-425.442121,40.305,-2099.734847787,-2113.325437709,-2126.366329747,-1945.81755774 -gdb_118786,COCC1(O)CC1(C)O,3.17701,0.95846,0.84851,2.8467,76.39,-0.2332,0.0672,0.3004,1449.5601,0.178593,-461.333227,-461.322597,-461.321653,-461.368642,39.133,-1917.4052052381,-1929.398157246,-1941.253057274,-1776.4905291801 -gdb_118787,CC1(CCO)CC1C#C,4.33945,0.74668,0.71716,1.8338,86.71,-0.2389,0.0479,0.2867,1627.5264,0.179591,-387.043745,-387.033255,-387.032311,-387.07926,38.644,-2009.1043504261,-2021.1864087121,-2033.04130874,-1868.764472612 -gdb_118788,CC1(CCO)CC1C#N,4.35298,0.74947,0.71948,4.7365,80.95,-0.2767,0.0289,0.3056,1593.2743,0.169457,-403.152333,-403.142226,-403.141281,-403.187699,36.432,-1928.6401263741,-1940.073340354,-1951.334616868,-1794.584123686 -gdb_118789,CC1(CCO)NC1C#C,3.82598,0.89734,0.82177,2.7462,83.15,-0.2343,0.0449,0.2792,1445.0268,0.168403,-403.086499,-403.076279,-403.075335,-403.121724,37.641,-1887.3286988681,-1898.691004331,-1909.952908354,-1753.184217411 -gdb_118790,CC1(CCO)NC1C#N,3.80802,0.90594,0.82734,6.1427,77.47,-0.2617,0.0243,0.2861,1409.0745,0.158198,-419.194182,-419.184362,-419.183418,-419.229187,35.486,-1806.2965791711,-1817.0207079811,-1827.6896159991,-1678.3914197011 -gdb_118791,CC1(CCO)OC1C#C,4.80826,0.75307,0.71392,1.4045,79.32,-0.2545,0.0187,0.2732,1589.205,0.155423,-422.969124,-422.958851,-422.957907,-423.004638,37.066,-1825.9457684881,-1836.38626323,-1847.055171248,-1698.720201265 -gdb_118792,CC1(CCO)OC1C#N,4.81983,0.7546,0.71531,3.0977,73.83,-0.2767,-0.004,0.2727,1557.4005,0.145068,-439.073672,-439.063745,-439.062801,-439.109039,35.025,-1742.9464080761,-1752.714840679,-1762.790752692,-1622.005970997 -gdb_118793,CCCC1(C)CC1C#C,2.10588,1.06352,0.81023,0.9417,93.42,-0.2369,0.0509,0.2878,1540.6053,0.20308,-351.123861,-351.113187,-351.112243,-351.159529,39.895,-2195.711094319,-2209.4554239461,-2222.496315984,-2042.3522872821 -gdb_118794,CCCC1(C)CC1C#N,2.12679,1.06765,0.81511,4.3503,87.8,-0.2785,0.0319,0.3105,1509.163,0.192969,-367.232678,-367.222395,-367.221451,-367.268178,37.681,-2115.3905698281,-2128.4910752211,-2140.938971254,-1968.303715246 -gdb_118795,CCCC1(C)NC1C#C,2.15051,1.06765,0.81132,1.7516,90.01,-0.2399,0.0386,0.2786,1520.6716,0.191764,-367.164886,-367.15438,-367.153435,-367.200492,38.954,-2072.8504797001,-2085.8110505861,-2098.25831911,-1925.8301410721 -gdb_118796,CCCC1(C)NC1C#N,2.17177,1.07028,0.81502,4.9278,84.45,-0.2686,0.018,0.2865,1490.7778,0.18148,-383.271977,-383.261817,-383.260872,-383.307439,36.881,-1991.446874675,-2003.7353834221,-2015.589655941,-1850.7135487181 -gdb_118797,CCCC1(C)OC1C#C,2.13879,1.10065,0.82219,1.6934,86.07,-0.2562,0.0226,0.2787,1488.3605,0.178722,-387.04923,-387.038711,-387.037767,-387.085133,38.355,-2012.5462372911,-2024.610097816,-2036.464997844,-1872.449832969 -gdb_118798,CCCC1(C)OC1C#N,2.16537,1.10121,0.82518,4.0374,80.65,-0.2916,0.0001,0.2917,1459.7481,0.168395,-403.154308,-403.144127,-403.143183,-403.190135,36.309,-1929.8794566491,-1941.2662349631,-1952.528138986,-1796.1127356101 -gdb_118799,CCCC1(O)CC1C#C,2.24598,1.03765,0.80689,1.839,86.03,-0.2408,0.0466,0.2874,1506.531,0.179241,-387.049006,-387.03858,-387.037635,-387.084493,38.79,-2012.4056752751,-2024.5278941371,-2036.382166656,-1872.0482272091 -gdb_118800,CCCC1(O)CC1C#N,2.26976,1.0409,0.81161,4.6559,80.59,-0.2801,0.0274,0.3075,1475.3707,0.16904,-403.157152,-403.147091,-403.146147,-403.192491,36.626,-1931.6640922451,-1943.126171639,-1954.388075662,-1797.591146814 -gdb_118801,CCOC1(C)CC1C#C,2.01868,1.26219,0.90248,1.8192,86.59,-0.2363,0.0532,0.2895,1394.885,0.178661,-387.041688,-387.031226,-387.030282,-387.077339,38.5,-2007.8135644131,-2019.913192951,-2031.768092979,-1867.559027823 -gdb_118802,CCOC1(C)CC1C#N,2.02418,1.27962,0.91182,5.1709,81.16,-0.2676,0.0342,0.3017,1361.243,0.168475,-403.150554,-403.140462,-403.139518,-403.186055,36.336,-1927.5237878631,-1938.9664144781,-1950.228318501,-1793.55249889 -gdb_118803,COCC1(C)CC1C#C,2.28868,1.08873,0.84596,0.5841,87.01,-0.2418,0.0485,0.2902,1450.9931,0.179172,-387.037687,-387.027213,-387.026269,-387.073287,38.144,-2005.3029009041,-2017.394999334,-2029.249899362,-1865.016361355 -gdb_118804,COCC1(C)CC1C#N,2.31023,1.09395,0.85189,3.4926,81.46,-0.2638,0.0294,0.2932,1418.9543,0.169084,-403.146084,-403.136006,-403.135062,-403.181466,35.938,-1924.718822633,-1936.170234374,-1947.432138397,-1790.6728600891 -gdb_118805,COCC1(C)NC1C#C,2.38212,1.07772,0.83771,1.4583,83.49,-0.244,0.0364,0.2804,1439.937,0.167845,-403.077479,-403.067183,-403.066239,-403.112957,37.213,-1881.668567688,-1892.9831824671,-1904.24508649,-1747.682846008 -gdb_118806,COCC1(C)NC1C#N,2.40558,1.08096,0.84205,4.1113,78.04,-0.2647,0.0153,0.2801,1409.5947,0.157569,-419.184177,-419.174232,-419.173288,-419.21951,35.137,-1800.018351626,-1810.664041811,-1821.332949829,-1672.3190151081 -gdb_118807,COCC1(C)OC1C#C,2.4095,1.09282,0.84039,2.3271,79.58,-0.2565,0.0197,0.2761,1417.7582,0.154884,-422.960742,-422.950484,-422.94954,-422.996281,36.576,-1820.68598805,-1831.135895427,-1841.804803445,-1693.476108552 -gdb_118808,COCC1(C)OC1C#N,2.42669,1.09932,0.84601,3.4936,74.26,-0.2708,-0.0032,0.2675,1386.2052,0.14455,-439.065397,-439.055486,-439.054542,-439.100777,34.541,-1737.7537711011,-1747.532243848,-1757.608155861,-1616.8214916391 -gdb_118809,COCC1(N)CC1C#N,2.42613,1.07789,0.85259,4.0424,78.02,-0.2427,0.0294,0.2721,1396.9563,0.158124,-419.188604,-419.178659,-419.177715,-419.223804,35.578,-1802.796333969,-1813.442024154,-1824.110932172,-1675.013538754 -gdb_118810,COCC1(O)CC1C#C,2.51893,1.05431,0.84382,1.9629,79.54,-0.2438,0.0481,0.2919,1414.9445,0.155705,-422.963657,-422.953584,-422.95264,-422.998873,36.784,-1822.5151767851,-1833.081173327,-1843.750081345,-1695.1026118801 -gdb_118811,COCC1(O)CC1C#N,2.5548,1.05588,0.84803,3.7738,74.21,-0.2704,0.028,0.2984,1384.5457,0.145538,-439.071513,-439.061834,-439.06089,-439.106524,34.593,-1741.5916161451,-1751.51567098,-1761.591582993,-1620.427785862 -gdb_118812,OCCC1(O)CC1C#C,2.26993,1.03124,0.80494,0.974,78.68,-0.2426,0.0425,0.2851,1448.1788,0.155897,-422.968657,-422.958489,-422.957545,-423.003906,37.485,-1825.6527217851,-1836.159104972,-1846.82801299,-1698.260864677 -gdb_118813,OCCC1(O)CC1C#N,2.29745,1.03281,0.80893,4.4125,73.3,-0.2716,0.023,0.2945,1418.1736,0.145623,-439.076194,-439.06637,-439.065426,-439.111344,35.353,-1744.5289857741,-1754.362051804,-1764.437963817,-1623.452379242 -gdb_118814,CC1(CCO)CC1C=O,3.74344,0.72056,0.6907,4.3824,81.51,-0.2438,-0.017,0.2267,1678.7393,0.179939,-424.222007,-424.211623,-424.210679,-424.257819,37.327,-1984.2895070211,-1996.437453752,-2008.2923537801,-1843.879975708 -gdb_118815,CC1(CCO)CN1C=O,2.1032,1.12441,0.83929,4.0732,77.42,-0.2492,0.0033,0.2526,1415.3878,0.168454,-440.276272,-440.266087,-440.265143,-440.311859,36.262,-1869.7371115621,-1881.1207523311,-1892.3826563541,-1735.5637646911 -gdb_118816,CC1(CCO)NC1C=O,3.42085,0.86517,0.79809,4.8715,77.75,-0.239,-0.0205,0.2184,1481.9272,0.168543,-440.266799,-440.25667,-440.255726,-440.30226,36.454,-1863.792718805,-1875.211500078,-1886.473404101,-1729.5403058 -gdb_118817,CC1(CCO)OC1C=O,4.6175,0.77018,0.72781,2.4597,74.1,-0.2576,-0.0427,0.215,1557.5411,0.155544,-460.145553,-460.13536,-460.134416,-460.181286,35.739,-1799.9807010861,-1810.470769039,-1821.139677057,-1672.636534662 -gdb_118818,CCCC1(C)CC1C=O,2.41527,0.88669,0.74331,3.4805,88.59,-0.2419,-0.0158,0.2262,1642.2982,0.203331,-388.302279,-388.291685,-388.290741,-388.338319,38.613,-2170.9941423181,-2184.7880451561,-2197.828937194,-2017.6127449571 -gdb_118819,CCCC1(C)CN1C=O,3.07009,0.83953,0.79486,3.748,84.81,-0.2482,0.005,0.2532,1581.3076,0.192102,-404.357606,-404.347232,-404.346288,-404.393376,37.421,-2057.108161417,-2070.1509359821,-2082.598832015,-1909.9347105931 -gdb_118820,CCCC1(C)NC1C=O,2.42546,0.90698,0.75488,3.39,84.79,-0.2442,-0.026,0.2183,1607.0266,0.191896,-404.344441,-404.333968,-404.333024,-404.38056,37.797,-2048.8470054321,-2061.8276566061,-2074.275552639,-1901.8925552491 -gdb_118821,CCCC1(C)OC1C=O,2.11288,1.16833,0.85084,3.2203,81,-0.256,-0.0405,0.2155,1440.2201,0.178941,-424.225868,-424.215455,-424.214511,-424.261883,37.031,-1986.7123192701,-1998.8420682401,-2010.6969682681,-1846.4301722841 -gdb_118822,CCCC1(O)CC1C=O,2.57021,0.87635,0.74474,4.3542,81.41,-0.2455,-0.0196,0.2259,1603.0989,0.17934,-424.227093,-424.216712,-424.215768,-424.262918,37.583,-1987.4810177951,-1999.630847053,-2011.4857470811,-1847.079644099 -gdb_118823,CCOC1(C)CC1C=O,2.23442,1.06257,0.83626,4.2609,81.61,-0.2394,-0.0123,0.2271,1471.7879,0.178907,-424.223683,-424.213285,-424.21234,-424.259721,37.247,-1985.3412121051,-1997.4803737101,-2009.334646229,-1845.0734978261 -gdb_118824,COCC1(C)CC1C=O,2.63307,0.90923,0.77648,2.8583,82.32,-0.2456,-0.0192,0.2264,1546.0098,0.179369,-424.216145,-424.205735,-424.204791,-424.252123,36.888,-1980.6110492631,-1992.7426807601,-2004.597580788,-1840.3056844441 -gdb_118825,COCC1(C)CN1C=O,3.31898,0.86263,0.83077,4.218,78.52,-0.2487,0.0047,0.2534,1492.5312,0.168183,-440.270289,-440.260131,-440.259187,-440.305969,35.681,-1865.9827252151,-1877.3833087271,-1888.64521275,-1731.8677366811 -gdb_118826,COCC1(C)NC1C=O,2.81026,0.95339,0.86404,2.8954,77.6,-0.2498,-0.0299,0.22,1423.025,0.168109,-440.256532,-440.246288,-440.245344,-440.292488,36.082,-1857.350083902,-1868.69670164,-1879.958605663,-1723.408287852 -gdb_118827,COCC1(C)OC1C=O,2.68373,0.93982,0.78827,2.6488,74.78,-0.2586,-0.0417,0.2168,1492.4861,0.154912,-460.13897,-460.128754,-460.12781,-460.174903,35.466,-1795.849809339,-1806.325444585,-1816.994352603,-1668.631144715 -gdb_118828,COCC1(O)CC1C=O,2.87222,0.89576,0.78039,4.0296,75.07,-0.2461,-0.022,0.2241,1504.1686,0.155905,-460.141586,-460.131627,-460.130683,-460.17705,35.483,-1797.4913728831,-1808.128277942,-1818.79718596,-1669.9784065381 -gdb_118829,OCCC1(O)CC1C=O,2.59114,0.87149,0.74394,2.9303,74.47,-0.2433,-0.0222,0.2212,1540.9898,0.155739,-460.146035,-460.135748,-460.134804,-460.181936,36.504,-1800.2831604241,-1810.714242531,-1821.383150549,-1673.044415512 -gdb_118830,CC1(CCO)CC1CO,3.83704,0.68649,0.6443,2.0808,83.12,-0.2571,0.0754,0.3324,1798.8785,0.203402,-425.401818,-425.390706,-425.389762,-425.438443,39.974,-2096.7799079061,-2110.2481335731,-2123.2890256111,-1943.509579638 -gdb_118831,CC1(CCO)NC1CO,3.04528,0.88334,0.77394,3.8103,79.08,-0.2359,0.0634,0.2992,1544.2092,0.192907,-441.452177,-441.441573,-441.440628,-441.488422,38.551,-1979.7764622931,-1992.674282279,-2005.1215508031,-1832.6450545721 -gdb_118832,CC1(CCO)OC1CO,3.93882,0.71847,0.66665,2.2943,75.59,-0.2597,0.0724,0.3321,1716.157,0.179529,-461.33446,-461.323591,-461.322647,-461.371478,38.285,-1918.1789238351,-1930.0219011921,-1941.8768012201,-1778.2701447041 -gdb_118833,CCC1CC1(C)CCO,3.74815,0.68878,0.64614,1.3249,90.23,-0.2562,0.0805,0.3368,1865.8307,0.226832,-389.482696,-389.471366,-389.470422,-389.519479,41.254,-2283.864813657,-2298.9739753591,-2313.200859407,-2117.5786937111 -gdb_118834,CCC1CC1(C)COC,3.9989,0.7154,0.67579,0.9579,91.28,-0.25,0.0846,0.3346,1828.0931,0.226356,-389.477404,-389.466074,-389.46513,-389.514244,40.753,-2280.544036029,-2295.6531977311,-2309.880081779,-2114.2936840961 -gdb_118835,CCC1CC1(O)CCO,4.30965,0.6786,0.65085,0.5176,82.96,-0.25,0.0677,0.3176,1824.0305,0.203202,-425.410129,-425.399128,-425.398184,-425.446512,40.083,-2101.9951352051,-2115.5330143711,-2128.5739064091,-1948.572949759 -gdb_118836,CCC1CC1(O)COC,4.62047,0.71323,0.68635,1.8004,84.3,-0.2405,0.0788,0.3193,1776.6566,0.203121,-425.405015,-425.394174,-425.393229,-425.441216,39.289,-2098.7860541791,-2112.4243347851,-2125.4645993141,-1945.2496620951 -gdb_118837,CCC1NC1(C)COC,2.56868,0.91802,0.75351,2.3282,87.59,-0.2328,0.081,0.3137,1655.3407,0.215354,-405.524278,-405.51313,-405.512185,-405.560949,39.851,-2161.353721551,-2175.6879096381,-2189.321170172,-2001.374694564 -gdb_118838,CCC1OC1(C)CCO,3.85246,0.72008,0.66669,1.17,83.16,-0.2562,0.0792,0.3354,1785.3815,0.202578,-425.414259,-425.402994,-425.40205,-425.451616,39.833,-2104.5867473751,-2117.958964165,-2130.999856203,-1951.775755695 -gdb_118839,CCC1OC1(C)COC,3.33585,0.77479,0.73648,1.3076,83.89,-0.2572,0.079,0.3363,1713.4838,0.202208,-425.407242,-425.396087,-425.395143,-425.444262,39.291,-2100.1835167221,-2113.6247595021,-2126.66565154,-1947.161054509 -gdb_118840,CCCC1(C)CC1CC,2.46056,0.82681,0.69826,0.0842,97.48,-0.2536,0.0865,0.3402,1821.6858,0.250297,-353.562456,-353.550939,-353.549995,-353.599562,42.465,-2470.248164346,-2487.0177148621,-2502.43059092,-2291.049791707 -gdb_118841,CCCC1(C)CC1CO,2.50168,0.8243,0.69674,1.3636,90.33,-0.255,0.0788,0.3339,1757.2777,0.226892,-389.481657,-389.470361,-389.469417,-389.518515,41.192,-2283.212831806,-2298.3433288141,-2312.570212862,-2116.9737750351 -gdb_118842,CCCC1(C)CC1OC,2.13261,0.98722,0.81895,1.0799,90.13,-0.2322,0.0853,0.3175,1602.0204,0.226291,-389.477235,-389.466019,-389.465075,-389.513728,40.837,-2280.4379870081,-2295.6186847361,-2309.845568784,-2113.9698894521 -gdb_118843,CCCC1(C)CN1CC,2.60744,0.8437,0.71947,1.1066,94.57,-0.2181,0.0844,0.3025,1761.9574,0.238396,-369.599258,-369.58793,-369.586986,-369.635926,41.634,-2344.7375792201,-2360.7365486841,-2375.556428737,-2171.6417316061 -gdb_118844,CCCC1(C)NC1CO,2.45326,0.86591,0.72113,2.3487,86.43,-0.2417,0.0712,0.3129,1695.6043,0.216155,-405.530166,-405.519182,-405.518238,-405.567018,39.988,-2165.048494543,-2179.4855941061,-2193.119482149,-2005.1830466851 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-gdb_118849,CCCC1(O)CC1OC,2.25793,0.96945,0.81464,0.8474,83.07,-0.2346,0.0736,0.3082,1568.7887,0.202564,-425.402428,-425.391478,-425.390534,-425.438715,39.724,-2097.1626883961,-2110.732570521,-2123.7734625591,-1943.680262086 -gdb_118850,CCN1CC1(C)CCO,3.71221,0.72004,0.67308,2.3225,87.34,-0.2206,0.0795,0.3001,1792.7218,0.214821,-405.519213,-405.508046,-405.507101,-405.555891,40.407,-2158.175388466,-2172.497653882,-2186.130914416,-1998.200754042 -gdb_118851,CCN1CC1(C)COC,3.98261,0.74715,0.70443,0.4841,88.14,-0.2224,0.0831,0.3055,1755.8376,0.214428,-405.513844,-405.502695,-405.50175,-405.550539,39.909,-2154.806292645,-2169.1398532231,-2182.773113757,-1994.842325874 -gdb_118852,CCOC1(C)CC1CC,2.23412,0.99463,0.78716,0.9341,90.7,-0.2417,0.0878,0.3295,1630.9911,0.226078,-389.484815,-389.473583,-389.472638,-389.521548,41.029,-2285.1945052281,-2300.3651628121,-2314.591419351,-2118.877009832 -gdb_118853,CCOC1(C)CC1CO,2.26103,0.99772,0.78882,1.0973,83.51,-0.2427,0.0805,0.3231,1566.4093,0.202649,-425.404346,-425.3933,-425.392356,-425.441082,39.761,-2098.366250658,-2111.8758919191,-2124.916783957,-1945.165575889 -gdb_118854,CCOC1(C)CC1OC,2.02783,1.19159,0.93329,1.4122,83.51,-0.2315,0.0859,0.3174,1428.3027,0.201972,-425.395398,-425.384403,-425.383458,-425.431861,39.431,-2092.7513001261,-2106.2929443461,-2119.333208875,-1939.3793154001 -gdb_118855,COC1CC1(C)CCO,3.46511,0.74395,0.74121,0.9864,82.91,-0.2345,0.0785,0.313,1673.0328,0.20304,-425.397172,-425.386233,-425.385288,-425.433319,39.496,-2093.8645010921,-2107.441285816,-2120.481550345,-1940.2942235221 -gdb_118856,COC1CC1(O)CCO,3.72702,0.7638,0.74124,2.4038,75.59,-0.2274,0.0702,0.2975,1618.1636,0.179568,-461.323636,-461.313106,-461.312162,-461.359492,38.116,-1911.3867664191,-1923.442469327,-1935.297369355,-1770.74882183 -gdb_118857,COCC1(C)CC1CO,2.7657,0.83863,0.72287,2.2265,84.1,-0.2507,0.0766,0.3272,1664.0736,0.203021,-425.39566,-425.384578,-425.383634,-425.432308,39.441,-2092.9157074841,-2106.402758421,-2119.443650459,-1939.659811923 -gdb_118858,COCC1(C)CC1OC,2.58009,0.93968,0.78245,0.8532,84.4,-0.2419,0.0881,0.33,1589.9779,0.202526,-425.391243,-425.380234,-425.37929,-425.427712,39.06,-2090.144000231,-2103.6768593251,-2116.717751363,-1936.775780559 -gdb_118859,COCC1(C)NC1CO,2.79927,0.8652,0.73891,1.9124,80.14,-0.2454,0.0737,0.3191,1616.4754,0.192324,-441.443054,-441.432352,-441.431408,-441.479485,38.182,-1974.0516976861,-1986.88802179,-1999.335917823,-1827.037006639 -gdb_118860,COCC1(C)OC1CO,2.87134,0.86652,0.73839,2.3993,76.52,-0.2575,0.0756,0.3331,1601.1369,0.179066,-461.326516,-461.315738,-461.314793,-461.36331,37.765,-1913.1939923391,-1925.0940730151,-1936.9483455341,-1773.144651192 -gdb_118861,COCC1(O)CC1CO,3.08569,0.81949,0.72427,3.0521,76.95,-0.2432,0.0744,0.3177,1625.8798,0.179664,-461.322418,-461.311791,-461.310847,-461.358536,38.023,-1910.6224604571,-1922.617294992,-1934.47219502,-1770.148923226 -gdb_118862,COCC1(O)CC1OC,2.49914,0.98514,0.84998,1.5789,76.75,-0.235,0.0775,0.3125,1479.2571,0.179048,-461.316568,-461.305947,-461.305003,-461.352649,37.721,-1906.9515328071,-1918.950132396,-1930.805032424,-1766.454777743 -gdb_118863,OCCC1(O)CC1CO,2.75159,0.80132,0.6941,1.6481,75.73,-0.2371,0.0692,0.3063,1658.7867,0.179292,-461.326593,-461.315564,-461.31462,-461.36333,39.165,-1913.2423105321,-1924.984886449,-1936.839786477,-1773.1572013721 -gdb_118864,CC1(CCO)CC2CC12,3.46433,0.93229,0.86505,1.1459,85.42,-0.2513,0.0803,0.3316,1446.9378,0.205119,-388.257216,-388.247626,-388.246682,-388.291404,36.97,-2142.7167042511,-2157.1406261251,-2170.181518163,-1988.173160222 -gdb_118865,CC1(CCO)CC2CN12,3.52669,0.95469,0.88691,2.6789,81.94,-0.2287,0.0783,0.307,1403.7473,0.19325,-404.297371,-404.287845,-404.286901,-404.331611,36.244,-2019.3101568021,-2032.885058999,-2045.332955032,-1871.176617208 -gdb_118866,CC1(CCO)CC2NC12,3.55872,0.92907,0.86543,0.6225,82.1,-0.2265,0.0799,0.3064,1423.054,0.193676,-404.297021,-404.287545,-404.286601,-404.33117,36.225,-2019.090528652,-2032.6968062991,-2045.144702332,-1870.899885739 -gdb_118867,CC1(CCO)CC2OC12,3.60674,0.92576,0.86424,1.9417,77.95,-0.2511,0.0764,0.3275,1403.6278,0.180796,-424.181213,-424.171794,-424.17085,-424.215406,35.533,-1958.6909048751,-1971.444397791,-1983.299297819,-1817.265436491 -gdb_118868,CC1(CCO)CN2CC12,3.51673,0.93891,0.86608,2.5773,81.63,-0.2299,0.076,0.3059,1423.2686,0.19362,-404.294029,-404.284564,-404.28362,-404.328197,35.99,-2017.2130217241,-2030.82620197,-2043.274098003,-1869.034301482 -gdb_118869,CC1(CCO)OC2CC12,3.60124,0.96876,0.89399,2.1673,78.08,-0.2348,0.0811,0.3159,1378.8861,0.180882,-424.180879,-424.171498,-424.170554,-424.215001,35.66,-1958.4813168691,-1971.258655127,-1983.113555155,-1817.011295346 -gdb_118870,CCCC1(C)CC2CC12,2.87288,1.0026,0.89706,0.2295,92.55,-0.2481,0.0871,0.3352,1479.2153,0.228562,-352.3374,-352.327605,-352.326661,-352.371835,38.197,-2329.366118756,-2345.4391342821,-2359.66601833,-2161.86263135 -gdb_118871,CCCC1(C)CC2NC12,2.85168,1.02295,0.90935,1.5851,89.34,-0.2242,0.0878,0.3121,1446.3891,0.217133,-368.377106,-368.367422,-368.366478,-368.411455,37.464,-2205.6778197661,-2220.9313085381,-2234.565196581,-2044.4977405531 -gdb_118872,CCCC1(C)CC2OC12,2.85989,1.02926,0.91352,1.7921,85.19,-0.2485,0.0843,0.3328,1422.9866,0.204281,-388.261462,-388.251842,-388.250898,-388.295811,36.769,-2145.3811074651,-2159.7862040691,-2172.827096107,-1990.9385923851 -gdb_118873,CCCC1(C)CN2CC12,2.96283,0.99838,0.89244,1.6982,88.6,-0.2277,0.0805,0.3082,1460.1235,0.217126,-368.374413,-368.364755,-368.363811,-368.4088,37.201,-2203.9879380291,-2219.2577420351,-2232.891630078,-2042.8317041581 -gdb_118874,CCCC1(C)OC2CC12,2.92455,1.05969,0.93638,1.4634,85.54,-0.2309,0.0874,0.3183,1403.1987,0.204208,-388.260558,-388.25093,-388.249986,-388.295002,36.923,-2144.8138393291,-2159.2139158611,-2172.254807899,-1990.4309376041 -gdb_118875,CCCC1(O)CC2CC12,3.0745,0.99193,0.90216,1.1931,85.52,-0.2417,0.0737,0.3154,1440.0344,0.204688,-388.265588,-388.255939,-388.254995,-388.300021,37.179,-2147.970209599,-2162.3571084421,-2175.39800048,-1993.5804052751 -gdb_118876,CCCC1(O)CC2NC12,3.0392,1.01232,0.91465,0.6749,82.24,-0.2274,0.0699,0.2973,1406.8915,0.193212,-404.304826,-404.295275,-404.294331,-404.339206,36.476,-2023.9882363971,-2037.547450869,-2049.995346902,-1875.942548063 -gdb_118877,CCCC1(O)CC2OC12,3.04245,1.01965,0.91958,1.8538,78.16,-0.2528,0.0635,0.3163,1382.7267,0.180399,-424.188348,-424.178876,-424.177932,-424.222695,35.752,-1963.1681815901,-1975.888416529,-1987.743316557,-1821.839349592 -gdb_118878,CCCC1(O)CN2CC12,3.16886,0.98885,0.89833,2.5812,81.64,-0.2275,0.065,0.2925,1420.4402,0.193088,-404.301344,-404.291812,-404.290867,-404.335714,36.258,-2021.803250059,-2035.374387202,-2047.821655726,-1873.751286635 -gdb_118879,CCOC1(C)CC2CC12,2.77668,1.15734,0.99757,1.0065,86.06,-0.2389,0.0894,0.3282,1339.3026,0.204382,-388.262666,-388.253093,-388.252149,-388.297018,36.765,-2146.1366283011,-2160.571217828,-2173.612109866,-1991.695995748 -gdb_118880,CCOC1(C)CC2NC12,2.84184,1.14682,0.99492,1.9649,82.85,-0.2262,0.0872,0.3134,1325.2244,0.192702,-404.297459,-404.287945,-404.287001,-404.331932,36.104,-2019.3653775941,-2032.947809899,-2045.395705932,-1871.378047597 -gdb_118881,CCOC1(C)CC2OC12,2.86318,1.15116,0.99858,2.5962,78.78,-0.2467,0.0835,0.3302,1303.8937,0.179849,-424.181352,-424.171905,-424.170961,-424.21581,35.404,-1958.7781286261,-1971.5140512901,-1983.368951318,-1817.518950127 -gdb_118882,CCOC1(C)CN2CC12,2.85933,1.1515,0.99109,1.694,82.26,-0.2288,0.0796,0.3084,1321.4207,0.192701,-404.298942,-404.289459,-404.288515,-404.333327,35.872,-2020.2959734411,-2033.8978585251,-2046.345754558,-1872.253422652 -gdb_118883,COCC1(C)CC2CC12,3.03794,1.05926,0.95417,0.8465,86.29,-0.2496,0.0872,0.3368,1376.6308,0.204711,-388.252562,-388.242963,-388.242019,-388.286953,36.441,-2139.7962773651,-2154.214551658,-2167.255443696,-1985.380117663 -gdb_118884,COCC1(C)CC2CN12,3.11835,1.08049,0.97757,1.5541,82.72,-0.2302,0.0817,0.3119,1335.2751,0.192999,-404.291319,-404.28181,-404.280866,-404.325737,35.669,-2015.5124723341,-2029.098042184,-2041.545938217,-1867.4906293421 -gdb_118885,COCC1(C)CC2NC12,2.99964,1.08511,0.969,1.4238,82.99,-0.2264,0.0863,0.3127,1342.8163,0.193278,-404.292154,-404.28265,-404.281706,-404.326529,35.714,-2016.036442349,-2029.6251497441,-2042.073045777,-1867.98761647 -gdb_118886,COCC1(C)CC2OC12,3.00465,1.09289,0.97433,1.0827,78.86,-0.2494,0.0859,0.3353,1319.2151,0.180443,-424.176242,-424.166807,-424.165863,-424.210615,35.003,-1955.5715576361,-1968.315010408,-1980.169910436,-1814.259040872 -gdb_118887,COCC1(C)CN2CC12,3.13442,1.05593,0.94958,2.3382,82.36,-0.2298,0.0809,0.3108,1357.0468,0.193256,-404.289124,-404.279652,-404.278707,-404.323519,35.445,-2014.1350900791,-2027.743877762,-2040.191146286,-1866.09881438 -gdb_118888,COCC1(C)OC2CC12,3.02059,1.12883,0.98076,1.1277,79.02,-0.2338,0.0722,0.306,1308.4804,0.180297,-424.173493,-424.164054,-424.16311,-424.207936,35.165,-1953.8465353951,-1966.587478131,-1978.442378159,-1812.5779442611 -gdb_118889,COCC1(O)CC2CC12,3.35934,1.03854,0.95762,1.8771,79.22,-0.2399,0.0794,0.3193,1339.4275,0.18149,-424.181919,-424.17273,-424.171785,-424.215921,34.969,-1959.1339262291,-1972.0317462151,-1983.886018734,-1817.588603626 -gdb_118890,COCC1(O)CC2NC12,3.33664,1.05837,0.96986,0.7657,75.83,-0.2295,0.0743,0.3039,1307.5123,0.170042,-440.221009,-440.211926,-440.210982,-440.254967,34.252,-1835.0590816951,-1847.134237382,-1858.396141405,-1699.863522663 -gdb_118891,COCC1(O)CC2OC12,3.3523,1.06375,0.97413,1.447,71.78,-0.2529,0.0691,0.3219,1284.5942,0.157157,-460.104254,-460.095233,-460.094289,-460.138251,33.545,-1774.0652068951,-1785.2907153961,-1795.9596234141,-1645.631684847 -gdb_118892,COCC1(O)CN2CC12,3.49461,1.03126,0.95025,3.5719,75.39,-0.2273,0.0711,0.2984,1322.5966,0.16983,-440.217305,-440.208232,-440.207288,-440.251319,34.051,-1832.7347883591,-1844.816219136,-1856.078123159,-1697.574369831 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-gdb_118905,COCC1(C)CN=CO1,3.31523,1.03109,0.98251,2.1877,75.85,-0.2456,0.0269,0.2725,1316.3759,0.169969,-440.293144,-440.283725,-440.28278,-440.327956,33.876,-1880.3244434101,-1892.1887560731,-1903.450032587,-1745.6647770641 -gdb_118906,COCC1(O)CC=CC1,3.04339,1.05293,0.98402,2.0696,80.02,-0.236,0.0287,0.2647,1330.6333,0.181746,-424.227559,-424.21816,-424.217216,-424.262151,35.143,-1987.773436989,-2000.5394800851,-2012.394380113,-1846.5983446961 -gdb_118907,OCCC1(O)CC=CC1,3.66603,0.90025,0.87206,2.1343,79.1,-0.2493,0.0169,0.2661,1418.1578,0.181857,-424.232259,-424.222823,-424.221879,-424.266562,35.908,-1990.7227292891,-2003.4655545521,-2015.32045458,-1849.3662868951 -gdb_118908,CC1(CCO)CCC1=O,2.40837,1.06093,0.98889,1.6187,78.9,-0.2356,-0.0195,0.2161,1348.1939,0.180034,-424.234078,-424.223808,-424.222864,-424.270104,36.967,-1991.8641681601,-2004.0836509171,-2015.9385509451,-1851.588923773 -gdb_118909,CC1(CCO)CNC1=O,2.50466,1.06715,0.9705,3.756,75.5,-0.2453,0.0344,0.2797,1325.6835,0.16986,-440.305176,-440.295179,-440.294235,-440.340323,36.031,-1887.8746316981,-1899.376244159,-1910.6381481821,-1753.425180867 -gdb_118910,CC1(CCO)COC1=N,2.54351,1.05088,0.96248,2.1905,75.81,-0.261,0.0264,0.2874,1333.3138,0.16994,-440.281041,-440.271273,-440.270329,-440.315959,35.477,-1872.7297019831,-1884.375014005,-1895.6369180281,-1738.1365515911 -gdb_118911,CC1(CCO)COC1=O,2.54737,1.06613,0.97588,3.2203,71.07,-0.2669,0.0109,0.2778,1306.1824,0.157849,-460.185272,-460.175586,-460.174642,-460.22025,34.464,-1824.9047310571,-1835.712946073,-1846.3818540911,-1697.0867953381 -gdb_118912,CC1(CCO)NCC1=O,2.63017,1.15323,1.04603,3.6331,75.72,-0.227,-0.0163,0.2107,1250.763,0.16909,-440.276204,-440.266304,-440.26536,-440.311348,35.984,-1869.6944409501,-1881.256921784,-1892.518825807,-1735.2431075921 -gdb_118913,CC1(CCO)OCC1=O,2.77527,0.95087,0.9359,1.3924,72.34,-0.2512,-0.032,0.2192,1366.2172,0.156091,-460.15649,-460.146522,-460.145578,-460.191924,35.375,-1806.8437670191,-1817.475024497,-1828.1439325151,-1679.311975404 -gdb_118914,CCCC1(C)CCC1=O,2.37435,1.05902,0.98723,2.4651,86.2,-0.2326,-0.0167,0.216,1410.8064,0.203458,-388.31415,-388.303687,-388.302742,-388.350201,38.221,-2178.443301657,-2192.3194081741,-2205.359672703,-2025.0688068951 -gdb_118915,CCCC1(C)CNC1=O,2.46095,1.07387,0.9768,3.3227,83.01,-0.2406,0.0398,0.2804,1383.4968,0.193139,-404.385017,-404.374757,-404.373813,-404.420436,37.308,-2074.3088106161,-2087.4231212071,-2099.87101724,-1926.9151041331 -gdb_118916,CCCC1(C)COC1=N,2.496,1.05832,0.96998,2.2921,83.27,-0.261,0.0317,0.2927,1390.7823,0.193238,-404.36101,-404.35099,-404.350046,-404.396172,36.74,-2059.2442020531,-2072.5091148041,-2084.957010837,-1911.6892257571 -gdb_118917,CCCC1(C)COC1=O,2.50964,1.0653,0.97427,3.8679,78.29,-0.2658,0.0138,0.2796,1368.9708,0.181279,-424.265646,-424.255759,-424.254815,-424.300787,35.711,-2011.6733722721,-2024.1331909761,-2035.9880910041,-1870.8427824201 -gdb_118918,CCCC1(C)NCC1=O,2.71248,0.95105,0.91941,2.4753,83.22,-0.2377,-0.0205,0.2172,1456.0207,0.192215,-404.354031,-404.343733,-404.342788,-404.389666,37.473,-2054.8648167421,-2067.955281991,-2080.402550515,-1907.606652203 -gdb_118919,CCCC1(C)OCC1=O,2.72118,0.9594,0.94553,1.2489,79.75,-0.2495,-0.0271,0.2224,1422.9736,0.179511,-424.236826,-424.226644,-424.2257,-424.272393,36.604,-1993.5885628921,-2005.8632664411,-2017.7181664691,-1853.0252918741 -gdb_118920,CCCC1(N)COC1=O,2.52774,1.07548,0.97732,2.8485,74.95,-0.2428,0.0075,0.2504,1344.5429,0.170451,-440.310106,-440.30035,-440.299406,-440.345091,35.3,-1890.9682510681,-1902.621093198,-1913.882997221,-1756.4171437791 -gdb_118921,CCCC1(O)CCC1=O,2.47714,1.04613,1.00416,1.9484,79.16,-0.2459,-0.0282,0.2177,1368.1721,0.179827,-424.240775,-424.23057,-424.229626,-424.27631,37.051,-1996.0665959331,-2008.326866775,-2020.181766803,-1855.4832446271 -gdb_118922,CCCC1(O)CNC1=O,2.54568,1.07788,0.97965,3.1007,76.05,-0.2454,0.0185,0.264,1344.087,0.169061,-440.310017,-440.299733,-440.298789,-440.34605,36.385,-1890.9124027671,-1902.233920145,-1913.495824168,-1757.01892491 -gdb_118923,CCCC1(O)COC1=N,2.62912,1.05713,0.96667,1.2292,76.19,-0.2666,0.0178,0.2844,1353.324,0.16936,-440.286765,-440.276886,-440.275942,-440.321889,35.718,-1876.3215634991,-1887.897222022,-1899.159126045,-1741.857679961 -gdb_118924,CCCC1(O)COC1=O,2.58855,1.0735,0.97895,2.9129,71.57,-0.2677,-0.0069,0.2608,1327.5468,0.157377,-460.189206,-460.179542,-460.178598,-460.224124,34.668,-1827.3733514631,-1838.1953716771,-1848.8642796951,-1699.517765204 -gdb_118925,CCNC1(C)COC1=N,2.46757,1.12376,1.02653,2.6306,80.38,-0.2266,0.0289,0.2555,1326.4242,0.181759,-420.398301,-420.388421,-420.387477,-420.433255,36.23,-1934.040468828,-1946.5040525861,-1958.358952614,-1792.732344627 -gdb_118926,CCNC1(C)COC1=O,2.48752,1.13021,1.02838,4.2931,75.39,-0.2335,0.0114,0.2449,1306.0947,0.169753,-440.302546,-440.292786,-440.291841,-440.337508,35.223,-1886.2242830281,-1897.874615122,-1909.135891636,-1751.6587430321 -gdb_118927,CCOC1(C)CCC1=O,2.51572,1.14851,1.02919,1.9744,79.95,-0.2223,-0.0241,0.1983,1319.051,0.179382,-424.233328,-424.223162,-424.222218,-424.269021,36.79,-1991.39353641,-2003.678280103,-2015.533180131,-1850.909331526 -gdb_118928,CCOC1(C)CNC1=O,2.44464,1.177,1.06487,2.5539,76.61,-0.2294,0.0291,0.2585,1278.5476,0.168958,-440.303752,-440.293728,-440.292784,-440.339143,35.915,-1886.981058882,-1898.4657286,-1909.727632623,-1752.684720247 -gdb_118929,CCOC1(C)COC1=N,2.48006,1.1615,1.06176,1.6247,76.91,-0.2504,0.0208,0.2712,1283.1328,0.168934,-440.279942,-440.270125,-440.269181,-440.315115,35.405,-1872.0400695921,-1883.654633673,-1894.916537696,-1737.6069339951 -gdb_118930,CCOC1(C)COC1=O,2.4991,1.16397,1.06122,3.3385,71.96,-0.2501,0.003,0.2531,1265.3796,0.156932,-460.18337,-460.173676,-460.172732,-460.218577,34.393,-1823.7112089391,-1834.514403883,-1845.183311901,-1696.0369727811 -gdb_118931,COCC1(C)CCC1=O,2.4212,1.29882,1.07963,2.295,79.33,-0.2391,-0.0227,0.2164,1235.6558,0.180003,-424.226224,-424.216131,-424.215187,-424.261754,36.351,-1986.9357124741,-1999.2662643241,-2011.121164352,-1846.3492236231 -gdb_118932,COCC1(C)CNC1=O,2.35809,1.35048,1.12076,3.357,75.93,-0.2482,0.0328,0.281,1190.4364,0.169586,-440.297148,-440.287229,-440.286285,-440.332097,35.505,-1882.8369894461,-1894.3875476091,-1905.649451632,-1748.2632918331 -gdb_118933,COCC1(C)COC1=N,2.40226,1.31666,1.10472,1.8382,76.24,-0.2514,0.0253,0.2767,1201.8478,0.169568,-440.272513,-440.262786,-440.261842,-440.307335,34.999,-1867.3783052311,-1879.0493451221,-1890.311249145,-1732.7249139751 -gdb_118934,COCC1(C)COC1=O,2.40319,1.33993,1.11963,2.9972,71.28,-0.2622,0.0071,0.2693,1174.7224,0.157629,-460.177297,-460.167719,-460.166775,-460.212042,33.943,-1819.9003467821,-1830.77633277,-1841.445240788,-1691.9362014661 -gdb_118935,COCC1(C)NCC1=O,2.90115,1.00068,0.95076,1.6991,76.8,-0.2385,-0.0248,0.2137,1366.4594,0.16851,-440.266707,-440.256717,-440.255773,-440.302048,35.606,-1863.734987977,-1875.240993001,-1886.502897024,-1729.4072738921 -gdb_118936,COCC1(C)OCC1=O,2.58298,1.12052,1.02175,1.8024,73.17,-0.2492,-0.0281,0.221,1290.2323,0.155418,-460.148151,-460.138133,-460.137189,-460.183801,34.922,-1801.6109694681,-1812.210851496,-1822.879759514,-1674.2147197971 -gdb_118937,COCC1(N)CNC1=O,2.37286,1.3757,1.13144,2.4654,72.48,-0.227,0.0261,0.2531,1161.6631,0.159077,-456.343166,-456.333508,-456.332564,-456.377728,34.916,-1763.109527264,-1773.934685023,-1784.603593041,-1634.670357635 -gdb_118938,COCC1(N)COC1=N,2.4082,1.34441,1.12209,0.8905,72.83,-0.246,0.0191,0.265,1170.5478,0.159058,-456.318985,-456.309533,-456.308588,-456.353369,34.402,-1747.935732135,-1758.8901567481,-1769.558437257,-1619.384865904 -gdb_118939,COCC1(N)COC1=O,2.45228,1.35115,1.1203,3.6659,67.91,-0.2505,0.0055,0.256,1152.5519,0.146623,-476.220036,-476.210504,-476.209559,-476.25476,33.551,-1698.115282589,-1708.1309537381,-1718.2062382421,-1576.515333551 -gdb_118940,COCC1(O)CCC1=O,2.58725,1.12657,1.03882,3.5992,73.06,-0.2258,-0.0204,0.2054,1279.8664,0.156282,-460.153646,-460.143876,-460.142932,-460.188815,35.003,-1805.0591314231,-1815.814635683,-1826.483543701,-1677.361049923 -gdb_118941,COCC1(O)CNC1=O,2.47031,1.37844,1.11642,2.9753,69.02,-0.2375,0.0252,0.2627,1146.5817,0.146505,-476.223945,-476.214579,-476.213635,-476.258239,33.827,-1700.5682152701,-1710.688052913,-1720.763964926,-1578.6984373621 -gdb_118942,COCC1(O)COC1=N,2.52098,1.34444,1.10292,2.0114,69.39,-0.2615,0.0167,0.2782,1156.8724,0.146427,-476.199415,-476.19024,-476.189296,-476.233597,33.322,-1685.1754195001,-1695.4151113621,-1705.4910233751,-1563.235360584 -gdb_118943,COCC1(O)COC1=O,2.78033,1.12684,1.01267,4.7217,65.27,-0.2555,0.0051,0.2607,1244.6819,0.133921,-496.102488,-496.093243,-496.092299,-496.137128,32.519,-1636.6237931521,-1645.93100664,-1655.4139226481,-1521.708697491 -gdb_118944,NC1(CCO)COC1=N,2.56744,1.06077,0.97435,3.2168,72.65,-0.2486,0.019,0.2675,1305.855,0.158756,-456.324148,-456.314493,-456.313549,-456.35895,35.218,-1751.175561102,-1762.002601388,-1772.6715094061,-1622.886993633 -gdb_118945,NC1(CCO)COC1=O,2.57188,1.07739,0.98713,3.7478,67.82,-0.255,0.0037,0.2588,1278.2916,0.146766,-476.228411,-476.218884,-476.21794,-476.263174,34.158,-1703.370670464,-1713.389479158,-1723.465391171,-1581.795194277 -gdb_118946,OCCC1(O)CCC1=O,2.49677,1.04876,1.01019,0.8188,71.91,-0.2486,-0.0305,0.2181,1303.5551,0.156334,-460.16052,-460.150481,-460.149537,-460.195966,35.837,-1809.3726282891,-1819.959332628,-1830.628240646,-1681.848366782 -gdb_118947,OCCC1(O)CNC1=O,2.57664,1.08304,0.98164,2.5463,68.78,-0.2461,0.016,0.2621,1279.9759,0.14587,-476.229784,-476.219885,-476.218941,-476.265023,35.041,-1704.2322403211,-1714.017615667,-1724.09352768,-1582.955458418 -gdb_118948,OCCC1(O)COC1=N,2.61622,1.06374,0.98186,1.0764,69.13,-0.26,0.0088,0.2688,1285.1254,0.145728,-476.206172,-476.196374,-476.19543,-476.241421,34.595,-1689.4154978131,-1699.264251568,-1709.340163581,-1568.144991 -gdb_118949,OCCC1(O)COC1=O,2.62309,1.07533,0.98167,2.3311,64.31,-0.2672,-0.0097,0.2574,1264.2322,0.133976,-496.108782,-496.099338,-496.098394,-496.14353,33.394,-1640.5733347981,-1649.755673995,-1659.238590003,-1525.726010109 -gdb_118950,CC1(CCO)CCC1O,2.86999,0.89418,0.84456,1.2618,81.82,-0.2524,0.0745,0.3269,1500.1335,0.203731,-425.410307,-425.399666,-425.398722,-425.445931,39.3,-2102.1068318071,-2115.8706142131,-2128.9115062511,-1948.20836703 -gdb_118951,CC1(CCO)OCC1O,3.05913,0.91161,0.8675,1.1295,74.91,-0.2444,0.0638,0.3081,1439.2106,0.179718,-461.336079,-461.32553,-461.324586,-461.372094,37.757,-1919.1948609061,-1931.2386411431,-1943.0935411711,-1778.656690248 -gdb_118952,CC1CCC1(C)CCO,2.7775,0.88809,0.83954,1.2745,88.88,-0.261,0.0775,0.3385,1557.8195,0.227522,-389.484175,-389.473439,-389.472494,-389.519765,40.323,-2284.7928994681,-2300.2748015161,-2314.501058055,-2117.7581612851 -gdb_118953,CC1CCC1(O)CCO,2.94052,0.90585,0.84017,2.0916,82.1,-0.2557,0.0636,0.3194,1509.556,0.203538,-425.41396,-425.403291,-425.402347,-425.449695,39.372,-2104.399122184,-2118.1453343381,-2131.1862263761,-1950.5703109061 -gdb_118954,CC1COC1(C)CCO,2.97206,0.89654,0.85696,2.3234,81.46,-0.2428,0.0759,0.3187,1504.3517,0.203746,-425.412054,-425.401458,-425.400514,-425.447969,38.727,-2103.2030900301,-2116.995110341,-2130.036002379,-1949.487230372 -gdb_118955,CC1OCC1(C)CCO,2.97431,0.87537,0.84025,2.259,81.74,-0.2411,0.0747,0.3158,1518.5362,0.203643,-425.407726,-425.39714,-425.396196,-425.443586,38.605,-2100.4872310781,-2114.2855264791,-2127.326418517,-1946.7368584251 -gdb_118956,CC1OCC1(O)CCO,3.16144,0.89421,0.84624,2.2495,74.78,-0.2457,0.0567,0.3024,1466.073,0.179802,-461.338109,-461.327712,-461.326767,-461.374064,37.478,-1920.4687041761,-1932.607865781,-1944.4621383,-1779.892882978 -gdb_118957,CCCC1(C)CCC1C,2.2273,0.98922,0.93462,0.0823,96.06,-0.2731,0.081,0.3541,1543.4428,0.250972,-353.563584,-353.552661,-353.551717,-353.599136,41.608,-2470.955994498,-2488.0982853601,-2503.511161418,-2290.782472873 -gdb_118958,CCCC1(C)CCC1O,2.27309,1.00613,0.94956,1.2619,89.03,-0.2514,0.0783,0.3297,1483.5619,0.22725,-389.489725,-389.478911,-389.477967,-389.525429,40.53,-2288.2755744181,-2303.7085307641,-2317.935414812,-2121.312372261 -gdb_118959,CCCC1(C)COC1C,2.35032,0.99044,0.91761,1.7939,88.89,-0.2389,0.0771,0.316,1507.7472,0.227044,-389.487771,-389.476939,-389.475995,-389.523817,39.911,-2287.0494218321,-2302.4710830161,-2316.697967064,-2120.3008277531 -gdb_118960,CCCC1(C)OCC1C,2.32763,1.02102,0.9389,1.6174,88.94,-0.2382,0.0817,0.3199,1491.4433,0.227044,-389.491683,-389.480844,-389.479899,-389.527662,40.024,-2289.5042370401,-2304.9215056611,-2319.1477622,-2122.7135998581 -gdb_118961,CCCC1(C)OCC1O,2.35643,1.04443,0.95863,2.1811,82.15,-0.2415,0.0654,0.3068,1428.1776,0.203293,-425.416017,-425.405343,-425.404399,-425.451882,38.944,-2105.6899081971,-2119.4329828061,-2132.4738748441,-1951.9426730891 -gdb_118962,CCCC1(O)CCC1C,2.34131,0.98851,0.93395,1.3126,89.05,-0.2501,0.0759,0.3261,1502.8524,0.227425,-389.494221,-389.483534,-389.48259,-389.529582,40.45,-2291.096854882,-2306.6095048711,-2320.836388919,-2123.918417138 -gdb_118963,CCCC1(O)CCC1O,2.38331,1.00924,0.94502,1.3578,81.93,-0.2486,0.0741,0.3227,1443.6598,0.203709,-425.420696,-425.410209,-425.409265,-425.455976,39.318,-2108.6260228081,-2122.4864416,-2135.527333638,-1954.511694935 -gdb_118964,CCCC1(O)COC1C,2.46715,0.98545,0.92152,2.4103,81.99,-0.2415,0.0625,0.304,1467.3556,0.203407,-425.41624,-425.405683,-425.404739,-425.451841,38.808,-2105.8298427041,-2119.646335866,-2132.6872279041,-1951.91694522 -gdb_118965,CCOC1(C)CCC1C,2.41864,1.12168,0.97024,0.9259,89.33,-0.2395,0.0825,0.322,1422.5768,0.226749,-389.488425,-389.477704,-389.47676,-389.524049,40.15,-2287.4598127181,-2302.951127401,-2317.178011449,-2120.446409841 -gdb_118966,CCOC1(C)CCC1O,2.19532,1.16293,1.07898,2.5279,82.18,-0.2421,0.0799,0.3221,1336.9599,0.203592,-425.417249,-425.40691,-425.405966,-425.452729,38.673,-2106.4629992851,-2120.4162894091,-2133.457181447,-1952.4741732121 -gdb_118967,CCOC1(C)COC1C,2.40175,1.12746,0.9893,2.1195,82.31,-0.2427,0.0751,0.3178,1377.6443,0.202727,-425.411444,-425.400805,-425.399861,-425.447658,38.511,-2102.8203095401,-2116.585346964,-2129.626239002,-1949.292075073 -gdb_118968,COCC1(C)CCC1C,2.33517,1.04275,0.99539,0.9853,89.71,-0.2508,0.0805,0.3313,1441.0384,0.227167,-389.479304,-389.468592,-389.467648,-389.514728,39.831,-2281.7363031291,-2297.233265393,-2311.460149441,-2114.5973984521 -gdb_118969,COCC1(C)CCC1O,2.37541,1.06387,1.01645,1.3301,82.63,-0.245,0.0747,0.3198,1378.9851,0.203578,-425.405625,-425.395083,-425.394139,-425.441006,38.701,-2099.1688346691,-2112.9947404661,-2126.035632504,-1945.1178852051 -gdb_118970,COCC1(C)COC1C,2.46109,1.0438,0.98223,1.9569,82.54,-0.2402,0.0794,0.3196,1403.5295,0.203257,-425.402956,-425.392367,-425.391423,-425.438676,38.167,-2097.4940131481,-2111.290426022,-2124.33131806,-1943.6557892351 -gdb_118971,COCC1(C)OCC1C,2.46735,1.0675,0.97601,2.423,82.6,-0.2387,0.0799,0.3186,1404.1884,0.203074,-425.403472,-425.392886,-425.391942,-425.439266,38.254,-2097.8178077921,-2111.6161031931,-2124.656995231,-1944.026019545 -gdb_118972,COCC1(C)OCC1O,2.50925,1.09006,0.99524,2.6432,75.73,-0.2421,0.0601,0.3022,1342.9145,0.179229,-461.328046,-461.31755,-461.316606,-461.363978,37.221,-1914.154081109,-1926.2311193231,-1938.086019351,-1773.563827204 -gdb_118973,COCC1(O)CCC1C,2.50348,1.04466,0.98536,2.0243,82.65,-0.2477,0.0796,0.3273,1401.5225,0.203974,-425.411317,-425.40104,-425.400096,-425.446398,38.323,-2102.7406158971,-2116.732811579,-2129.773703617,-1948.501413733 -gdb_118974,COCC1(O)CCC1O,2.55477,1.06321,1.00182,1.5044,75.58,-0.249,0.0686,0.3176,1342.2919,0.180203,-461.336908,-461.32674,-461.325796,-461.372046,37.299,-1919.7150658671,-1931.997927033,-1943.852827061,-1778.626569816 -gdb_118975,COCC1(O)COC1C,2.65599,1.03634,0.97271,2.9221,75.53,-0.2427,0.0706,0.3132,1367.005,0.18001,-461.332993,-461.322858,-461.321914,-461.368282,36.66,-1917.2583681321,-1929.561937095,-1941.4168371231,-1776.2646259401 -gdb_118976,OCCC1(O)CCC1O,2.41263,1.01152,0.94754,0.9388,74.68,-0.2501,0.0728,0.3229,1379.4748,0.180328,-461.340462,-461.3302,-461.329256,-461.375626,38.018,-1921.9452328531,-1934.169108173,-1946.024008201,-1780.8730520361 -gdb_118977,CC1(CCO)CCC=C1,2.64223,1.00606,0.92292,1.2068,87.2,-0.2369,0.0257,0.2626,1420.8373,0.205435,-388.300518,-388.290601,-388.289657,-388.335587,37.232,-2169.8890989691,-2184.1078254,-2197.148717438,-2015.898390369 -gdb_118978,CC1(CCO)COC=N1,3.19498,0.95568,0.90816,1.6529,75.09,-0.2499,0.0196,0.2695,1367.2532,0.170774,-440.296308,-440.286896,-440.285952,-440.331118,34.346,-1882.3098818861,-1894.178587112,-1905.4404911351,-1747.648960522 -gdb_118979,CC1(CCO)OCC=C1,2.99184,0.99666,0.93644,0.9191,80.55,-0.2323,0.0177,0.25,1369.9917,0.180905,-424.226754,-424.216964,-424.21602,-424.261835,35.957,-1987.2682922441,-1999.7889793211,-2011.6438793491,-1846.4000518521 -gdb_118980,CCCC1(C)CCC=C1,2.61475,1.00316,0.92022,0.0845,94.4,-0.2345,0.0278,0.2623,1485.8905,0.228916,-352.380714,-352.370619,-352.369674,-352.415786,38.472,-2356.5460435821,-2372.4308064081,-2386.657062947,-2189.4422794091 -gdb_118981,CCCC1(C)COC=N1,3.11727,0.96502,0.91567,1.2835,82.65,-0.2466,0.0248,0.2714,1426.0628,0.194051,-404.376136,-404.366465,-404.36552,-404.411193,35.634,-2068.735903187,-2082.2198165791,-2094.667085103,-1921.1150384461 -gdb_118982,CCCC1(C)OCC=C1,2.94562,0.9969,0.93491,1.3019,87.93,-0.2291,0.0196,0.2487,1434.0739,0.204349,-388.306902,-388.296932,-388.295988,-388.342021,37.195,-2173.895116425,-2188.0805848791,-2201.121476917,-2019.935783275 -gdb_118983,CCCC1(O)CCC=C1,3.40782,0.8994,0.87853,1.5671,87.75,-0.2474,0.0157,0.2631,1499.3839,0.205215,-388.311599,-388.301687,-388.300743,-388.34675,37.355,-2176.8425261981,-2191.0643901741,-2204.105282212,-2022.903273336 -gdb_118984,CCOC1(C)CCC=C1,2.57357,1.12669,1.01748,0.8717,88.11,-0.2411,0.0171,0.2582,1359.101,0.204604,-388.303855,-388.293952,-388.293008,-388.338978,37.103,-2171.983096502,-2186.210608059,-2199.251500097,-2018.026273388 -gdb_118985,CCOC1(C)OCC=C1,2.78866,1.14992,1.04346,0.7404,80.83,-0.2486,0.014,0.2625,1297.4405,0.180635,-424.235205,-424.22564,-424.224696,-424.269858,35.513,-1992.5713708031,-2005.233247405,-2017.088147433,-1851.4345565591 -gdb_118986,COCC1(C)CCC=C1,2.81748,1.04972,0.97072,1.0587,88.02,-0.2346,0.0306,0.2652,1389.6855,0.205088,-388.296899,-388.287012,-388.286068,-388.331899,36.686,-2167.618143898,-2181.8556955991,-2194.896587637,-2013.5841371771 -gdb_118987,COCC1(C)COC=N1,3.16407,1.04616,0.98119,1.3068,75.98,-0.2479,0.0223,0.2702,1311.8638,0.170227,-440.29168,-440.282201,-440.281257,-440.32669,33.888,-1879.4057702341,-1891.2324323571,-1902.49433638,-1744.8703506701 -gdb_118988,COCC1(C)OCC=C1,3.17013,1.02943,0.9761,1.1062,81.4,-0.2314,0.0193,0.2508,1349.7191,0.180583,-424.221327,-424.211592,-424.210648,-424.256315,35.389,-1983.862800901,-1996.4180009731,-2008.272901001,-1842.936202172 -gdb_118989,COCC1(O)CCC=C1,3.59128,0.96707,0.93038,2.0202,81.32,-0.2398,0.0253,0.2651,1387.266,0.181757,-424.227364,-424.217855,-424.216911,-424.262138,35.257,-1987.6510727341,-2000.3480898401,-2012.202989868,-1846.590187079 -gdb_118990,OCCC1(O)CCC=C1,3.44875,0.89562,0.87292,2.3841,80.11,-0.2474,0.0114,0.2588,1437.795,0.181975,-424.231954,-424.222302,-424.221358,-424.266834,36.072,-1990.531339044,-2003.138622363,-2014.993522391,-1849.5369693431 -gdb_118991,CC1(CCCC1)CCO,3.30608,0.85259,0.83553,1.3482,88.01,-0.2603,0.0699,0.3302,1548.9594,0.22941,-389.506696,-389.496366,-389.495422,-389.542145,38.743,-2298.925029657,-2314.6617003591,-2328.888584407,-2131.801812705 -gdb_118992,CC1(CCO)CCCO1,2.67067,1.00406,0.93326,0.924,81.62,-0.2411,0.0772,0.3182,1414.2417,0.205272,-425.43571,-425.425657,-425.424713,-425.471192,37.227,-2118.047442934,-2132.180200632,-2145.22109267,-1964.059871879 -gdb_118993,CC1(CCO)CCOC1,3.29231,0.86576,0.85725,1.1205,81.08,-0.2458,0.0728,0.3186,1487.2713,0.205603,-425.426873,-425.416802,-425.415858,-425.462642,36.943,-2112.5021459011,-2126.6236084371,-2139.6645004751,-1958.694669929 -gdb_118994,CC1(CCO)COCO1,3.25118,0.93551,0.88829,1.0422,74.34,-0.2529,0.0783,0.3312,1402.561,0.181491,-461.358725,-461.34894,-461.347996,-461.39401,35.457,-1933.4054297201,-1945.9286268331,-1957.7835268611,-1792.409177492 -gdb_118995,CC1(OCCO1)CCO,2.61453,1.1284,0.9854,2.1488,74.29,-0.2506,0.0815,0.3321,1310.8679,0.18105,-461.364807,-461.354931,-461.353987,-461.400088,35.789,-1937.2219394581,-1949.6880332521,-1961.5429332801,-1796.223177194 -gdb_118996,CCCC1(CCCC1)C,3.2495,0.85427,0.83626,0.0661,95.3,-0.2919,0.0726,0.3645,1616.505,0.252803,-353.586759,-353.576216,-353.575272,-353.622383,40.005,-2485.498515573,-2502.8792598551,-2518.292135913,-2305.3701745961 -gdb_118997,CCCC1(C)CCCO1,2.65594,0.99789,0.92906,1.3584,88.92,-0.2384,0.0795,0.3179,1481.6498,0.228591,-389.515741,-389.505468,-389.504524,-389.551421,38.505,-2304.6008485621,-2320.3732872771,-2334.600171325,-2137.6225861891 -gdb_118998,CCCC1(C)CCOC1,3.20409,0.86966,0.85932,1.4798,88.28,-0.2445,0.0766,0.3211,1553.1567,0.229054,-389.507031,-389.496757,-389.495813,-389.543142,38.171,-2299.135245172,-2314.9070563781,-2329.133940426,-2132.4274391781 -gdb_118999,CCCC1(C)COCO1,2.67487,1.03135,0.94106,1.1588,81.63,-0.25,0.0831,0.3331,1421.3724,0.204733,-425.439152,-425.429065,-425.428121,-425.474831,36.817,-2120.2073289121,-2134.3187513041,-2147.359643342,-1966.3433771301 -gdb_119000,CCCC1(OCCO1)C,2.55958,1.13371,0.9872,0.9195,81.64,-0.2469,0.0849,0.3318,1371.5996,0.204551,-425.44532,-425.4353,-425.434356,-425.480514,36.992,-2124.0778044241,-2138.2312699191,-2151.272161957,-1969.9095107771 -gdb_119001,CCCC1(CCCC1)O,3.38051,0.86389,0.84814,1.3286,88.64,-0.2577,0.0706,0.3283,1567.9836,0.229232,-389.518273,-389.508077,-389.507133,-389.553683,38.757,-2306.1897013501,-2322.0104582581,-2336.237342306,-2139.042011547 -gdb_119002,CCCC1(O)CCOC1,3.60886,0.87618,0.8578,1.2677,81.38,-0.2462,0.0709,0.3171,1506.9731,0.205614,-425.438378,-425.428541,-425.427597,-425.473438,36.84,-2119.7216369461,-2133.989936588,-2147.030828626,-1965.469257093 -gdb_119003,CCOC1(CCCC1)C,2.40639,1.14102,0.99081,0.9194,88.98,-0.2432,0.0803,0.3235,1402.6318,0.228563,-389.511358,-389.501105,-389.500161,-389.547521,38.543,-2301.850476615,-2317.63546551,-2331.862349558,-2135.175301089 -gdb_119004,CCOC1(C)CCCO1,2.57433,1.16745,1.0245,0.4779,81.88,-0.2543,0.0866,0.3408,1338.5073,0.205063,-425.447048,-425.437147,-425.436203,-425.482364,36.794,-2125.1621399761,-2139.390279042,-2152.43117108,-1971.070402427 -gdb_119005,CCOC1(C)CCOC1,2.95734,0.99058,0.94789,1.1187,81.84,-0.2415,0.0861,0.3276,1416.2731,0.204963,-425.428719,-425.418774,-425.41783,-425.464927,36.697,-2113.6605275151,-2127.861056185,-2140.901948223,-1960.1285279941 -gdb_119006,CC1(CCCC1)COC,2.44116,1.11332,0.97879,0.966,88.78,-0.2513,0.0739,0.3253,1407.0184,0.228964,-389.50306,-389.492735,-389.491791,-389.538676,38.232,-2296.6434069331,-2312.38321518,-2326.610099228,-2129.6249839841 -gdb_119007,COCC1(C)CCCO1,3.13555,0.9964,0.93848,2.0741,82.66,-0.2402,0.0779,0.3181,1414.8476,0.20468,-425.428545,-425.418523,-425.417579,-425.464112,36.685,-2113.5513409491,-2127.703551426,-2140.744443464,-1959.6171081591 -gdb_119008,COCC1(C)CCOC1,2.71685,1.0741,0.95811,1.6614,82.07,-0.2463,0.0785,0.3249,1381.5692,0.205375,-425.424194,-425.41424,-425.413295,-425.459458,36.39,-2110.8210492901,-2125.015930379,-2138.056194908,-1956.696681273 -gdb_119009,COCC1(C)COCO1,2.9415,1.06736,0.96899,0.9076,75.16,-0.2535,0.0791,0.3326,1337.1141,0.181101,-461.354182,-461.344402,-461.343458,-461.389335,35.01,-1930.5546563331,-1943.080990991,-1954.935891019,-1789.475572917 -gdb_119010,CC1(OCCO1)COC,2.29575,1.40425,1.12745,1.2342,75.14,-0.2462,0.0815,0.3277,1214.2462,0.18087,-461.356523,-461.346616,-461.345672,-461.391806,35.175,-1932.0236549021,-1944.470295917,-1956.325195945,-1791.026147656 -gdb_119011,COCC1(CCCC1)O,3.54328,0.9269,0.903,1.9737,82.35,-0.2538,0.079,0.3328,1451.5087,0.205791,-425.435571,-425.425793,-425.424849,-425.47061,36.628,-2117.960219183,-2132.2655418561,-2145.306433894,-1963.694661641 -gdb_119012,COCC1(O)CCOC1,3.04817,1.03278,0.94772,2.1004,74.99,-0.2442,0.0772,0.3214,1354.8851,0.182088,-461.353673,-461.344151,-461.343207,-461.388641,34.922,-1930.2352542521,-1942.9234862321,-1954.7783862601,-1789.0400816711 -gdb_119013,C1CCC(C1)(CCO)O,3.43381,0.8632,0.84681,2.0943,81.39,-0.261,0.0643,0.3253,1500.718,0.205709,-425.43752,-425.427493,-425.426548,-425.472863,37.551,-2119.1832342241,-2133.332307156,-2146.372571685,-1965.108439418 -gdb_119014,OCCC1(O)CCOC1,3.60982,0.87854,0.84822,1.8105,74.35,-0.243,0.0582,0.3012,1443.5003,0.18164,-461.355519,-461.345637,-461.344693,-461.39075,35.972,-1931.3936358661,-1943.855964606,-1955.710864634,-1790.3634981521 -gdb_119015,CCCC1(CC1)CC#C,1.77244,1.21421,0.8326,0.5572,91.19,-0.2591,0.0529,0.312,1507.5943,0.203523,-351.118125,-351.107631,-351.106687,-351.154148,39.155,-2192.1117026951,-2205.9689839421,-2219.00987598,-2038.9756613531 -gdb_119016,CCCC1(CC#C)CO1,1.83099,1.20348,0.83077,1.2272,83.86,-0.2585,0.0468,0.3053,1472.4122,0.179563,-387.044115,-387.033855,-387.032911,-387.080258,37.46,-2009.336528756,-2021.5629141121,-2033.41781414,-1869.3907265941 -gdb_119017,CCCC1(CC1)CC#N,1.79384,1.21141,0.83443,3.8905,86.19,-0.2866,0.0334,0.32,1481.0498,0.193286,-367.227261,-367.217128,-367.216184,-367.263185,37.042,-2111.9913535751,-2125.1859853181,-2137.633881351,-1965.1705628091 -gdb_119018,CCCC1(CC#N)CN1,1.70926,1.36853,0.87216,4.6135,82.73,-0.2585,0.0334,0.2919,1409.1426,0.181919,-383.266909,-383.256846,-383.255902,-383.303037,36.201,-1988.2666590631,-2000.6160361831,-2012.470936211,-1847.9512541001 -gdb_119019,CCCC1(CC#N)CO1,1.85845,1.19582,0.83143,2.3082,79.06,-0.2825,0.0262,0.3087,1447.4074,0.169194,-403.151977,-403.142052,-403.141108,-403.188083,35.422,-1928.4167331701,-1939.9641537881,-1951.226057811,-1794.8250871421 -gdb_119020,CCOC1(CC1)CC#C,1.85466,1.31405,0.89346,1.3105,84.72,-0.2461,0.0518,0.2979,1401.5037,0.179048,-387.036765,-387.026444,-387.0255,-387.072865,37.822,-2004.7243376061,-2016.9124449131,-2028.767344941,-1864.751552557 -gdb_119021,CCOC1(CC1)CC#N,1.88733,1.30043,0.89296,4.5601,79.87,-0.2656,0.032,0.2976,1378.44,0.168881,-403.145478,-403.135559,-403.134614,-403.181358,35.683,-1924.3385521791,-1935.889737851,-1947.151014365,-1790.605089117 -gdb_119022,COCC1(CC1)CC#C,1.83138,1.29934,0.88025,0.9365,84.97,-0.2519,0.0539,0.3059,1409.2591,0.179621,-387.032835,-387.022541,-387.021596,-387.068686,37.432,-2002.258227236,-2014.463277286,-2026.317549805,-1862.129192446 -gdb_119023,COCC1(CC#C)CN1,2.29544,1.11409,0.84357,2.4381,81.42,-0.2405,0.0527,0.2932,1423.8838,0.168701,-403.075135,-403.065044,-403.0641,-403.110698,36.397,-1880.1976865921,-1891.640940716,-1902.902844739,-1746.265303177 -gdb_119024,COCC1(CC#C)CO1,1.81356,1.35618,0.89458,1.6846,77.54,-0.2585,0.0496,0.3081,1357.1538,0.155562,-422.955516,-422.945428,-422.944484,-422.991484,35.793,-1817.4066260161,-1827.9632099231,-1838.632117941,-1690.4659478791 -gdb_119025,COCC1(CC1)CC#N,1.8288,1.31905,0.88679,3.6145,79.95,-0.2644,0.0348,0.2992,1377.3798,0.169494,-403.142147,-403.132237,-403.131293,-403.177859,35.275,-1922.2483197001,-1933.805152953,-1945.067056976,-1788.4094351261 -gdb_119026,COCC1(CC#N)CN1,2.32492,1.11509,0.84688,4.4109,76.47,-0.2571,0.0328,0.2898,1394.2961,0.158471,-419.183819,-419.174093,-419.173149,-419.219252,34.286,-1799.7937034041,-1810.5768180601,-1821.245726078,-1672.1571177861 -gdb_119027,COCC1(CC#N)CO1,1.7893,1.40447,0.90634,4.3569,72.59,-0.273,0.0294,0.3024,1319.7471,0.145317,-439.063628,-439.053906,-439.052962,-439.099515,33.701,-1736.6437076801,-1746.5407796281,-1756.616691641,-1616.0295752811 -gdb_119028,C#CCC1(CC1)CCO,1.79494,1.21453,0.83486,1.5322,84.01,-0.2606,0.0511,0.3117,1445.8352,0.180066,-387.03779,-387.027488,-387.026544,-387.073666,37.909,-2005.367534331,-2017.5675643091,-2029.422464337,-1865.2541872661 -gdb_119029,OCCC1(CC#C)CN1,2.54195,1.08292,0.87318,2.0256,80.51,-0.2366,0.0541,0.2907,1374.3098,0.169062,-403.082647,-403.07266,-403.071716,-403.118033,36.83,-1884.9115342001,-1896.4200492601,-1907.681953283,-1750.8680816921 -gdb_119030,OCCC1(CC#C)CO1,3.56161,0.84485,0.74793,1.1155,77.21,-0.2574,0.0472,0.3046,1524.7011,0.155873,-422.962223,-422.952084,-422.95114,-422.998159,36.326,-1821.6153288791,-1832.139909827,-1842.808817845,-1694.6545704541 -gdb_119031,C1CC1(CCO)CC#N,1.8253,1.2043,0.83491,4.4624,79.04,-0.2723,0.0313,0.3036,1421.6444,0.169828,-403.14644,-403.136497,-403.135553,-403.182221,35.793,-1924.9422158371,-1936.4783412931,-1947.740245316,-1791.1466293841 -gdb_119032,OCCC1(CC#N)CN1,1.91601,1.44696,0.99738,3.1867,75.3,-0.2497,0.0309,0.2806,1238.2859,0.159042,-419.190772,-419.181198,-419.180254,-419.225848,34.663,-1804.1567734811,-1815.035269505,-1825.704177523,-1676.29616715 -gdb_119033,OCCC1(CC#N)CO1,2.10583,1.52254,1.05101,4.0777,71.65,-0.2696,0.0229,0.2925,1167.361,0.146052,-439.072916,-439.063428,-439.062484,-439.107684,34.007,-1742.4720112721,-1752.5159203261,-1762.591832339,-1621.155696302 -gdb_119034,CC1CC1(CO)CCO,2.37148,0.9802,0.79422,3.0472,82.82,-0.2462,0.069,0.3152,1539.6001,0.203699,-425.403113,-425.3921,-425.391156,-425.439491,39.926,-2097.5925320611,-2111.1228811191,-2124.1637731571,-1944.16720907 -gdb_119035,CC1NC1(CO)CCO,2.48749,0.99375,0.81124,1.1448,78.83,-0.2478,0.0657,0.3135,1495.0199,0.19286,-441.452138,-441.441516,-441.440572,-441.488031,38.587,-1979.751989442,-1992.638514266,-2005.086410299,-1832.399698553 -gdb_119036,CC1OC1(CO)CCO,2.54996,1.00262,0.81735,1.3076,75.27,-0.2575,0.0746,0.332,1471.4613,0.179947,-461.335915,-461.325302,-461.324358,-461.371936,38.042,-1919.0919494301,-1931.0955690911,-1942.9504691191,-1778.5575438261 -gdb_119037,CCC1(CCO)CC1C,1.8786,1.065,0.83272,1.4564,89.3,-0.2562,0.0796,0.3358,1561.156,0.227076,-389.481348,-389.47011,-389.469166,-389.517981,41.172,-2283.0189315251,-2298.1858240551,-2312.412708103,-2116.6386852291 -gdb_119038,CCC1(CCO)CC1O,2.39703,0.97098,0.79146,1.331,81.87,-0.2426,0.0615,0.3041,1529.1172,0.203491,-425.404968,-425.394074,-425.39313,-425.441172,39.9,-2098.7565612561,-2112.3615838851,-2125.402475923,-1945.2220516991 -gdb_119039,CCC1(CCO)CN1C,1.91793,1.11397,0.80927,1.2826,86.43,-0.2214,0.0858,0.3072,1543.4552,0.215262,-405.514346,-405.503282,-405.502338,-405.550688,40.263,-2155.1213021631,-2169.5082010061,-2183.142089049,-1994.935824715 -gdb_119040,CCC1(CCO)OC1C,2.37056,0.98348,0.78923,1.2302,82.19,-0.2557,0.0778,0.3335,1553.2424,0.202812,-425.412819,-425.401693,-425.400749,-425.449885,39.763,-2103.6831344151,-2117.1425749561,-2130.1834669941,-1950.6895376161 -gdb_119041,CCC1(COC)CC1C,2.39882,1.03017,0.83329,0.9355,90.34,-0.2499,0.0784,0.3283,1546.5466,0.226577,-389.47595,-389.464697,-389.463753,-389.512734,40.694,-2279.6316379431,-2294.7891178381,-2309.016001886,-2113.3461455061 -gdb_119042,CCC1(COC)CC1O,2.47805,1.03518,0.83823,1.5258,83.16,-0.2488,0.0749,0.3237,1487.1681,0.203006,-425.398871,-425.387914,-425.38697,-425.435308,39.467,-2094.9306388831,-2108.4961284451,-2121.5370204831,-1941.542338923 -gdb_119043,CCC1(COC)CN1C,1.72461,1.43012,1.02345,1.2767,86.14,-0.2209,0.0822,0.3031,1355.1771,0.214926,-405.508259,-405.497166,-405.496222,-405.545084,39.759,-2151.3016548801,-2165.670355962,-2179.304244005,-1991.419264279 -gdb_119044,CCC1(COC)NC1C,1.98327,1.15798,0.83752,2.2732,87.09,-0.2331,0.0819,0.3149,1525.5721,0.215459,-405.52265,-405.511522,-405.510578,-405.55928,39.838,-2160.3321368991,-2174.678875166,-2188.312763209,-2000.327382043 -gdb_119045,CCC1(COC)OC1C,2.4718,1.046,0.83781,2.2931,83.1,-0.2536,0.0764,0.33,1504.2172,0.202384,-425.405476,-425.394429,-425.393484,-425.442189,39.226,-2099.0753358281,-2112.58434958,-2125.6246141091,-1945.860228352 -gdb_119046,CCCC1(CC)CC1C,1.76237,1.10535,0.84839,0.065,96.53,-0.2535,0.081,0.3345,1608.1839,0.250519,-353.561339,-353.549909,-353.548965,-353.598033,42.422,-2469.547236793,-2486.3713805921,-2501.78425665,-2290.090330446 -gdb_119047,CCCC1(CC)CC1O,1.65002,1.31052,0.84006,1.2925,89.32,-0.2482,0.0769,0.3251,1522.3699,0.22698,-389.485007,-389.473899,-389.472954,-389.521297,41.202,-2285.3149869561,-2300.5634556561,-2314.789712195,-2118.7195050731 -gdb_119048,CCCC1(CC)CN1C,2.02933,1.05356,0.7967,1.1307,93.87,-0.2183,0.0861,0.3044,1622.9125,0.23862,-369.59443,-369.583074,-369.58213,-369.631402,41.545,-2341.707965768,-2357.6893649801,-2372.509245033,-2168.80288089 -gdb_119049,CCCC1(CC)OC1C,1.66952,1.26966,0.82129,1.7886,89.22,-0.2523,0.0768,0.3291,1557.3792,0.226207,-389.493004,-389.481685,-389.480741,-389.530181,41.022,-2290.333176429,-2305.4492407301,-2319.676124778,-2124.2942950291 -gdb_119050,CCCC1(CC1C)OC,1.9491,1.10027,0.86901,1.0849,89.73,-0.2389,0.0823,0.3212,1542.1107,0.226214,-389.478426,-389.467175,-389.466231,-389.514955,40.991,-2281.1853502271,-2296.3440851401,-2310.570969188,-2114.7398429951 -gdb_119051,CCCC1(CC1O)OC,1.94852,1.12746,0.88161,0.9779,82.62,-0.241,0.0794,0.3204,1479.8911,0.202642,-425.40098,-425.390059,-425.389115,-425.437201,39.72,-2096.2540553641,-2109.8421352501,-2122.8830272881,-1942.7302134601 -gdb_119052,CCCC1(CO)CC1C,1.63131,1.30629,0.83572,1.3709,89.59,-0.2565,0.072,0.3284,1525.9816,0.226987,-389.483057,-389.471811,-389.470866,-389.519685,41.197,-2284.091344406,-2299.2532168641,-2313.479473403,-2117.707960565 -gdb_119053,CCCC1(CO)CC1O,1.67915,1.30267,0.84006,1.2126,82.13,-0.2512,0.0616,0.3128,1473.3466,0.203438,-425.406367,-425.395381,-425.394437,-425.442915,39.984,-2099.6344463471,-2113.1817381481,-2126.222630186,-1946.3157998861 -gdb_119054,CCCC1(CO)CN1C,1.94299,1.0921,0.87124,1.9868,86.24,-0.2289,0.081,0.3099,1515.5507,0.215797,-405.519604,-405.50875,-405.507806,-405.555818,39.778,-2158.4207444851,-2172.9394202181,-2186.573308261,-1998.154945885 -gdb_119055,CCCC1(CO)NC1C,1.8044,1.19869,0.81903,1.4563,86.4,-0.24,0.065,0.3051,1533.8642,0.215928,-405.528375,-405.517347,-405.516403,-405.564684,40.221,-2163.924625924,-2178.334115091,-2191.9680031341,-2003.7184406791 -gdb_119056,CCCC1(CO)OC1C,1.71239,1.26833,0.8266,2.0781,81.98,-0.2544,0.0782,0.3326,1501.5776,0.203377,-425.416366,-425.405539,-425.404595,-425.452633,39.32,-2105.9089088381,-2119.55597457,-2132.596866608,-1952.413932348 -gdb_119057,CCOC1(CC)CC1C,1.73019,1.28521,0.94936,0.9191,89.9,-0.2419,0.0827,0.3246,1463.2751,0.226149,-389.485143,-389.473894,-389.472949,-389.521858,41.034,-2285.40032818,-2300.560318111,-2314.78657465,-2119.071537622 -gdb_119058,CCOC1(CC)CC1O,1.70533,1.48119,0.91604,1.6142,82.3,-0.2246,0.0711,0.2957,1393.7357,0.202823,-425.405676,-425.394921,-425.393976,-425.441521,39.609,-2099.2008376281,-2112.8930840081,-2125.933348537,-1945.4410523401 -gdb_119059,CCOC1(CO)CC1C,1.70595,1.41562,0.89831,1.3735,83.5,-0.2392,0.0708,0.31,1422.2269,0.202696,-425.404955,-425.393929,-425.392985,-425.441343,39.823,-2098.748403639,-2112.2705950801,-2125.311487118,-1945.329355738 -gdb_119060,CCOC1(CO)CC1O,1.72393,1.49636,0.92321,1.4545,75.1,-0.2341,0.0595,0.2936,1337.603,0.179686,-461.326697,-461.316212,-461.315268,-461.362526,38.164,-1913.3075714681,-1925.3915122811,-1937.2464123091,-1772.6526841361 -gdb_119061,CN1CC1(CO)CCO,2.21654,1.27882,1.08378,1.8995,79,-0.2225,0.0573,0.2798,1259.3094,0.193192,-441.445602,-441.435493,-441.434549,-441.480628,37.695,-1975.6505906181,-1988.8590275591,-2001.306923592,-1827.754249426 -gdb_119062,COC1(CCO)CC1C,2.12638,1.05746,0.8757,0.4951,82.52,-0.2452,0.081,0.3262,1478.1116,0.202829,-425.400114,-425.389052,-425.388108,-425.436564,39.701,-2095.71063257,-2109.2102336871,-2122.251125725,-1942.330490227 -gdb_119063,COC1(CCO)CC1O,2.76421,0.981,0.82469,1.9405,74.88,-0.2276,0.0727,0.3003,1445.2387,0.179678,-461.320205,-461.30969,-461.308746,-461.35588,38.177,-1909.2337830401,-1921.298898583,-1933.153798611,-1768.482259322 -gdb_119064,COCC1(CC1C)OC,2.02297,1.20719,0.94169,1.7341,83.35,-0.2416,0.0797,0.3213,1411.1597,0.202529,-425.389137,-425.378129,-425.377184,-425.425409,39.222,-2088.8224662771,-2102.35595288,-2115.396217409,-1935.330627332 -gdb_119065,COCC1(CC1O)OC,2.16241,1.21192,0.96632,2.6594,75.94,-0.2203,0.0669,0.2872,1344.0744,0.179412,-461.313675,-461.303182,-461.302238,-461.34934,37.624,-1905.1361492701,-1917.2150700111,-1929.069970039,-1764.3783504621 -gdb_119066,COCC1(CO)CC1C,2.01559,1.21198,0.86774,2.9974,83.45,-0.2452,0.0736,0.3188,1449.2809,0.203907,-425.401567,-425.390876,-425.389932,-425.437384,38.862,-2096.6224031471,-2110.354810103,-2123.395702141,-1942.845047607 -gdb_119067,COCC1(CO)CC1O,2.00782,1.2514,0.88338,2.4671,76.09,-0.2477,0.0731,0.3208,1380.8674,0.180402,-461.324852,-461.314497,-461.313553,-461.360329,37.559,-1912.1498173631,-1924.315334346,-1936.170234374,-1771.2740468631 -gdb_119068,COCC1(CO)CN1C,1.91067,1.4187,0.99558,3.2884,79.85,-0.228,0.0657,0.2938,1311.3793,0.191705,-441.432078,-441.421356,-441.420412,-441.468143,38.322,-1967.1641589021,-1979.987932826,-1992.435828859,-1819.919799561 -gdb_119069,COCC1(CO)NC1C,2.13067,1.28649,0.98539,1.8375,78.81,-0.2405,0.0737,0.3143,1321.5977,0.192871,-441.445405,-441.434886,-441.433942,-441.481445,37.875,-1975.5269713451,-1988.4781295961,-2000.926025629,-1828.2669242791 -gdb_119070,COCC1(CO)OC1C,1.96327,1.24759,0.94934,2.845,75.85,-0.2485,0.0583,0.3068,1364.2524,0.179697,-461.329072,-461.318537,-461.317593,-461.365118,37.408,-1914.7979053431,-1926.8504707061,-1938.7053707341,-1774.279187464 -gdb_119071,OCCC1(CO)CC1O,1.69356,1.3022,0.83922,2.5034,74.65,-0.2515,0.0588,0.3103,1414.2965,0.180138,-461.327204,-461.316474,-461.31553,-461.363562,38.684,-1913.6257185311,-1925.5559196391,-1937.4108196671,-1773.3027834601 -gdb_119072,CCC1(CCC1)CCO,2.08645,1.09184,0.85253,1.379,88.53,-0.2615,0.0765,0.338,1501.6225,0.22827,-389.480377,-389.469821,-389.468877,-389.515971,39.514,-2282.409620286,-2298.0044739541,-2312.231358002,-2115.377392139 -gdb_119073,CCC1(CCO)CCO1,2.05203,1.16344,0.8854,1.3992,81.2,-0.2411,0.0755,0.3165,1433.2875,0.204286,-425.409447,-425.39896,-425.398015,-425.445643,38.012,-2101.5671740671,-2115.4275928591,-2128.467857388,-1948.0276444381 -gdb_119074,CCC1(COC1)CCO,2.59798,1.00191,0.8245,0.5453,81.42,-0.245,0.0714,0.3164,1489.9757,0.204405,-425.396944,-425.38644,-425.385496,-425.433513,37.784,-2093.7214290401,-2107.5711801791,-2120.612072217,-1940.4159602681 -gdb_119075,CCC1(CCC1)COC,1.90982,1.27407,0.91956,0.904,89.47,-0.2516,0.0776,0.3292,1444.0393,0.227748,-389.476421,-389.465791,-389.464847,-389.512471,39.034,-2279.9271946821,-2295.4756126841,-2309.702496732,-2113.181110639 -gdb_119076,CCC1(COC)CCO1,2.12753,1.23578,0.9337,2.1818,82.41,-0.2385,0.0775,0.3159,1394.9265,0.203686,-425.4019,-425.391435,-425.390491,-425.437992,37.476,-2096.8313636441,-2110.705587634,-2123.746479672,-1943.226573079 -gdb_119077,CCC1(COC1)COC,1.97713,1.2509,0.9048,2.9656,82.33,-0.2362,0.0722,0.3084,1419.5004,0.204255,-425.394518,-425.384156,-425.383211,-425.430311,37.148,-2092.1990922061,-2106.1379496231,-2119.1782141521,-1938.40667645 -gdb_119078,CCCC1(CCC1)CC,2.06823,1.08886,0.85068,0.0923,95.74,-0.275,0.077,0.352,1566.1119,0.251534,-353.560569,-353.549759,-353.548814,-353.596432,40.83,-2469.064054863,-2486.2772542421,-2501.689502791,-2289.085688537 -gdb_119079,CCCC1(CC)CCO1,2.43441,1.03398,0.8638,1.4306,88.86,-0.2397,0.0811,0.3209,1526.9284,0.227669,-389.489332,-389.478637,-389.477693,-389.525544,39.245,-2288.0289633811,-2303.5365932981,-2317.763477346,-2121.3845357961 -gdb_119080,CCCC1(COC1)CC,2.57279,0.9948,0.82159,1.8603,88.71,-0.2412,0.0722,0.3134,1559.8732,0.227697,-389.477164,-389.466359,-389.465415,-389.514415,39.063,-2280.3934338691,-2295.8320377961,-2310.058921844,-2114.4009881351 -gdb_119081,CCCC1(CCC1)OC,2.06272,1.17805,0.89858,0.96,88.96,-0.2413,0.0791,0.3204,1472.8555,0.227545,-389.481116,-389.470543,-389.469599,-389.516802,39.309,-2282.8733494371,-2298.4575354521,-2312.6844195,-2115.8988521181 -gdb_119082,CCCC1(CCC1)CO,2.15076,1.09028,0.8618,1.3389,88.97,-0.262,0.0719,0.3338,1511.3668,0.228041,-389.483568,-389.472887,-389.471943,-389.519618,39.577,-2284.412001505,-2299.9284165481,-2314.155300596,-2117.665917462 -gdb_119083,CCCC1(CO)CCO1,2.54195,1.03436,0.87618,1.6865,81.55,-0.2504,0.0745,0.3249,1464.0832,0.204847,-425.415379,-425.405191,-425.404247,-425.450955,37.464,-2105.289557455,-2119.3376014381,-2132.378493476,-1951.3609722461 -gdb_119084,CCCC1(COC1)CO,2.39964,1.01977,0.83389,3.3467,81.78,-0.2348,0.0701,0.305,1500.4627,0.204365,-425.401943,-425.39147,-425.390526,-425.437954,37.752,-2096.8583465311,-2110.7275504491,-2123.7684424871,-1943.202727737 -gdb_119085,CCCC1(COC1)OC,2.30071,1.08577,0.86729,1.1614,82.05,-0.2475,0.0737,0.3213,1473.7927,0.203777,-425.396868,-425.386409,-425.385465,-425.43308,37.497,-2093.6737383561,-2107.5517274001,-2120.5926194381,-1940.1442488711 -gdb_119086,CCC1(CCC1)OCC,2.08319,1.21491,0.92508,0.9469,89.23,-0.2405,0.0807,0.3212,1445.7971,0.227452,-389.486401,-389.475844,-389.4749,-389.52199,39.408,-2286.1897345021,-2301.783960661,-2316.010844709,-2119.15436881 -gdb_119087,CCC1(COC1)OCC,1.93682,1.28739,0.9203,1.2327,82.11,-0.2469,0.0735,0.3204,1408.8365,0.20362,-425.402215,-425.391769,-425.390825,-425.438641,37.595,-2097.0290289791,-2110.9151756401,-2123.956067678,-1943.63382642 -gdb_119088,CCOC1(CCC1)CO,2.16985,1.21445,0.93725,2.0777,82.12,-0.2477,0.0795,0.3272,1389.4839,0.204452,-425.410491,-425.40033,-425.399386,-425.445934,37.73,-2102.222293463,-2116.2872801891,-2129.328172227,-1948.210249557 -gdb_119089,CCOC1(COC1)CO,2.14559,1.23239,0.93369,2.7045,74.81,-0.2499,0.0626,0.3125,1348.9428,0.180553,-461.326201,-461.316164,-461.31522,-461.361936,35.97,-1912.9963270041,-1925.3613918491,-1937.2162918771,-1772.2824538261 -gdb_119090,COC1(CCC1)CCO,2.07647,1.18474,0.90133,0.4681,81.76,-0.2442,0.08,0.3243,1409.5693,0.204161,-425.40113,-425.390784,-425.389839,-425.436625,38.039,-2096.3481817141,-2110.297079275,-2123.337343804,-1942.368768276 -gdb_119091,COC1(COC1)CCO,2.33727,1.085,0.86685,2.268,74.75,-0.2494,0.0703,0.3197,1409.2568,0.180198,-461.316581,-461.306234,-461.30529,-461.353115,36.293,-1906.9596904241,-1919.1302274791,-1930.9851275071,-1766.7471969371 -gdb_119092,COCC1(CCC1)OC,2.08726,1.2845,0.95503,1.9511,82.86,-0.2415,0.077,0.3185,1371.7795,0.203588,-425.392917,-425.382537,-425.381593,-425.428687,37.515,-2091.1944502971,-2105.1220125521,-2118.16290459,-1937.3876018341 -gdb_119093,COCC1(CCC1)CO,2.42215,1.14396,0.94402,2.8649,82.58,-0.2478,0.0722,0.32,1382.2317,0.20505,-425.403102,-425.393027,-425.392083,-425.438332,37.154,-2097.585629462,-2111.704581962,-2124.745474,-1943.439926139 -gdb_119094,COCC1(CO)CCO1,2.384,1.19508,0.94528,2.2721,75.23,-0.2377,0.0705,0.3082,1338.37,0.180987,-461.324935,-461.314972,-461.314027,-461.360334,35.733,-1912.2019006101,-1924.6134011211,-1936.4676736401,-1771.277184408 -gdb_119095,COCC1(COC1)CO,2.35462,1.17323,0.94401,3.5554,75.17,-0.2471,0.0641,0.3112,1336.3704,0.18135,-461.320757,-461.31079,-461.309846,-461.356785,35.272,-1909.5801680081,-1921.9891584831,-1933.8440585111,-1769.050154967 -gdb_119096,COCC1(COC1)OC,2.16869,1.26314,0.94692,2.7511,75.5,-0.2461,0.0675,0.3136,1335.6752,0.17991,-461.309499,-461.299304,-461.29836,-461.345432,35.665,-1902.5156716861,-1914.7815901091,-1926.6364901371,-1761.92604529 -gdb_119097,C1CC(C1)(CCO)CO,2.17488,1.09337,0.8642,2.6256,81.72,-0.2585,0.0697,0.3282,1445.9457,0.204658,-425.40316,-425.392719,-425.391775,-425.438942,38.298,-2097.6220249841,-2111.5113091901,-2124.552201228,-1943.8227066291 -gdb_119098,OCCC1(CO)CCO1,2.21479,1.11019,0.8762,1.7065,74.17,-0.2478,0.0681,0.3159,1395.6169,0.181515,-461.333908,-461.323952,-461.323008,-461.369507,36.11,-1917.8325388671,-1930.2484319411,-1942.1033319691,-1777.0333244651 -gdb_119099,C1C(CO1)(CCO)CO,2.43922,1.01808,0.8341,4.0251,74.63,-0.2365,0.0665,0.303,1434.2714,0.180928,-461.321437,-461.311194,-461.31025,-461.35723,36.477,-1910.0068741281,-1922.242672119,-1934.097572147,-1769.329396472 -gdb_119100,CC#CC1(CC1)CCO,1.82477,1.02158,0.7146,1.4633,88.74,-0.2273,0.0588,0.2861,1649.9017,0.179998,-387.051903,-387.040994,-387.04005,-387.089894,38.148,-2014.223568848,-2026.0427008631,-2037.897600891,-1875.4374033181 -gdb_119101,CC#CC1(CCO)CN1,1.85339,1.02424,0.71691,2.048,85.22,-0.2291,0.0401,0.2692,1625.0348,0.16901,-403.09404,-403.083347,-403.082403,-403.131903,37.135,-1892.0607442371,-1903.1262379431,-1914.388141966,-1759.5716315221 -gdb_119102,CC#CC1(CCO)CO1,1.89199,1.02303,0.7205,1.8437,81.37,-0.2462,0.0314,0.2775,1604.8115,0.155801,-422.973947,-422.963244,-422.9623,-423.01213,36.513,-1828.9722443951,-1839.1429102671,-1849.8118182851,-1703.4214986931 -gdb_119103,CCCC1(CC1)C#CC,1.79046,1.028,0.7149,0.1739,96.12,-0.2248,0.0621,0.287,1712.5617,0.203429,-351.131895,-351.120782,-351.119837,-351.170352,39.39,-2200.752501625,-2214.2213548011,-2227.26161933,-2049.143817189 -gdb_119104,CCCC1(CN1)C#CC,1.81491,1.03216,0.71739,1.4535,92.41,-0.2307,0.0512,0.282,1688.0791,0.192111,-367.170325,-367.159378,-367.158433,-367.208672,38.431,-2076.263501151,-2088.9473405681,-2101.394609092,-1930.963164692 -gdb_119105,CCCC1(CO1)C#CC,1.86371,1.0266,0.72033,1.922,88.69,-0.244,0.0348,0.2788,1667.5397,0.179275,-387.054162,-387.043286,-387.042342,-387.092212,37.743,-2015.6411116791,-2027.4809514911,-2039.335851519,-1876.8919691801 -gdb_119106,CCOC1(CC1)C#CC,1.97179,1.05426,0.75147,1.2505,89.64,-0.2276,0.0468,0.2744,1615.4496,0.179223,-387.049359,-387.038596,-387.037652,-387.086587,37.902,-2012.627185952,-2024.537934281,-2036.392834309,-1873.362231055 -gdb_119107,CC#CC1(CC1)COC,1.89313,1.06159,0.74451,0.8584,89.81,-0.2257,0.0608,0.2865,1624.8226,0.179581,-387.043216,-387.032331,-387.031387,-387.081241,37.59,-2008.772398165,-2020.6065903961,-2032.461490424,-1870.0075679411 -gdb_119108,COCC1(CN1)C#CC,3.15314,0.80067,0.67785,2.4958,86.55,-0.2305,0.0482,0.2787,1721.2267,0.16869,-403.085002,-403.074343,-403.073399,-403.122671,36.542,-1886.389317895,-1897.4761469071,-1908.73805093,-1753.778468434 -gdb_119109,COCC1(CO1)C#CC,1.87947,1.105,0.7536,2.4676,82.42,-0.2437,0.0341,0.2778,1571.4079,0.155366,-422.962977,-422.952348,-422.951404,-423.000826,35.935,-1822.0884706651,-1832.305572203,-1842.9744802211,-1696.328136957 -gdb_119110,CC(=O)C1(CC1)CCO,2.30207,1.11526,0.87252,2.0771,79.32,-0.2416,-0.0103,0.2313,1394.9734,0.180106,-424.231433,-424.221166,-424.220221,-424.267209,37.321,-1990.2044068551,-2002.4257721391,-2014.280044658,-1849.7722852181 -gdb_119111,CC(=O)C1(CCO)CN1,2.30116,1.12234,0.88796,2.2279,75.81,-0.2511,-0.025,0.2261,1368.1568,0.169265,-440.275861,-440.265828,-440.264884,-440.311207,36.226,-1869.4792053631,-1880.9582275001,-1892.220131523,-1735.1546288231 -gdb_119112,CC(=O)C1(CCO)CO1,2.40213,1.12518,0.90127,1.7459,71.98,-0.2487,-0.0264,0.2223,1347.9532,0.155655,-460.154656,-460.144385,-460.14344,-460.19079,35.944,-1805.6929155131,-1816.1340377641,-1826.802318273,-1678.6003801981 -gdb_119113,CCCC1(CC1)C(=O)C,2.27781,1.11282,0.86935,2.7308,86.51,-0.2394,-0.008,0.2314,1459.8187,0.203511,-388.311317,-388.300821,-388.299877,-388.347256,38.61,-2176.66556866,-2190.5209673801,-2203.561859418,-2023.2207928901 -gdb_119114,CCCC1(CC1)C(=O)N,2.38661,1.12457,0.87171,3.3638,82.87,-0.2428,0.032,0.2748,1425.5401,0.193536,-404.383036,-404.372859,-404.371915,-404.418282,38.081,-2073.0657152871,-2086.2321091251,-2098.680005158,-1925.5634497471 -gdb_119115,CCCC1(CN1)C(C)=O,2.36164,1.12015,0.88815,2.4381,82.83,-0.2357,-0.0125,0.2233,1433.6685,0.192101,-404.352944,-404.342484,-404.34154,-404.38897,37.822,-2054.182714459,-2067.1715232501,-2079.619419283,-1907.169905939 -gdb_119116,CCCC1(CN1)C(N)=O,2.3412,1.14581,0.91051,2.8008,79.13,-0.2361,0.0286,0.2648,1386.9528,0.182339,-420.428476,-420.418459,-420.417515,-420.463817,36.981,-1952.975552903,-1965.3531679281,-1977.208067956,-1811.9102746851 -gdb_119117,CCCC1(CO1)C(C)=O,2.35349,1.12676,0.90449,1.6262,79.22,-0.2455,-0.0231,0.2224,1408.7142,0.179107,-424.235314,-424.224853,-424.223909,-424.271551,37.184,-1992.6397692841,-2004.7393978221,-2016.59429785,-1852.496929296 -gdb_119118,CCCC1(CO1)C(N)=O,2.34978,1.15192,0.92251,2.074,75.45,-0.2456,0.0174,0.263,1364.5997,0.169399,-440.310195,-440.300191,-440.299247,-440.345673,36.396,-1891.0240993691,-1902.521319267,-1913.78322329,-1756.782354017 -gdb_119119,CC[NH2+]C1(CC1)C([O-])=O,2.46747,1.18043,0.91098,5.3076,75.64,-0.2423,0.0216,0.2639,1344.4412,0.170388,-440.308067,-440.298536,-440.297592,-440.343084,35.085,-1889.6887602171,-1901.4827918721,-1912.7446958951,-1755.1577332161 -gdb_119120,CCOC1(CC1)C(=O)C,2.36213,1.23092,0.92885,2.4948,80.09,-0.2346,-0.0119,0.2228,1348.1417,0.179008,-424.232065,-424.22173,-424.220786,-424.268035,37.321,-1990.600992543,-2002.779687215,-2014.634587243,-1850.290607652 -gdb_119121,CCOC1(CC1)C(=O)N,2.44854,1.23991,0.94263,3.0043,76.31,-0.2367,0.0294,0.2661,1312.1559,0.16938,-440.306034,-440.29619,-440.295246,-440.341007,36.496,-1888.4130344201,-1900.0106557581,-1911.272559781,-1753.8543970231 -gdb_119122,C[NH2+]CC1(CC1)C([O-])=O,2.49506,1.22837,0.91499,5.9449,76.38,-0.2506,0.0282,0.2788,1321.4591,0.171376,-440.308081,-440.298871,-440.297927,-440.342252,34.214,-1889.6975453431,-1901.6930073871,-1912.9549114101,-1754.6356457281 -gdb_119123,C[NH2+]CC1(CN1)C([O-])=O,2.49483,1.24421,0.92219,6.9605,72.96,-0.2482,0.0189,0.2671,1296.866,0.159797,-456.341949,-456.33282,-456.331876,-456.376172,33.473,-1762.345848811,-1773.5029588311,-1784.1718668491,-1633.693953631 -gdb_119124,C[NH2+]CC1(CO1)C([O-])=O,2.53174,1.25911,0.93262,5.8102,69.29,-0.253,0.0041,0.2572,1271.3103,0.147047,-476.22551,-476.216459,-476.215515,-476.259789,32.697,-1701.5502668551,-1711.867769833,-1721.9436818461,-1579.6710763121 -gdb_119125,CC(=O)C1(CC1)COC,2.35908,1.22743,0.91492,3.517,80.33,-0.2393,-0.0068,0.2325,1351.1729,0.179804,-424.226925,-424.216711,-424.215767,-424.262605,36.752,-1987.3755962831,-1999.630219544,-2011.485119572,-1846.8832337821 -gdb_119126,COCC1(CC1)C(=O)N,2.50325,1.23256,0.91559,4.0713,76.9,-0.2392,0.0346,0.2737,1319.531,0.170386,-440.301356,-440.291714,-440.29077,-440.336013,35.639,-1885.4775473181,-1897.2019254741,-1908.463829497,-1750.7206170771 -gdb_119127,COCC1(CN1)C(C)=O,2.33513,1.2074,0.95562,2.6508,76.67,-0.2368,-0.0117,0.2251,1333.595,0.168228,-440.264944,-440.254687,-440.253743,-440.301114,35.997,-1862.6286896101,-1873.9671497311,-1885.229053754,-1728.8211804861 -gdb_119128,COCC1(CN1)C(N)=O,2.51941,1.24419,0.92488,5.1682,73.38,-0.2361,0.0277,0.2638,1294.0103,0.158744,-456.336107,-456.326489,-456.325545,-456.370964,34.962,-1758.6799412331,-1769.530199352,-1780.19910737,-1630.425886759 -gdb_119129,COCC1(CO1)C(C)=O,2.29293,1.24427,0.98177,1.8099,72.92,-0.2452,-0.0206,0.2246,1299.4444,0.155156,-460.145253,-460.13503,-460.134086,-460.181302,35.419,-1799.7924483861,-1810.263691069,-1820.9325990871,-1672.646574806 -gdb_119130,COCC1(CO1)C(N)=O,2.55835,1.24956,0.92033,4.6545,69.84,-0.2425,0.0132,0.2557,1280.9608,0.14599,-476.217399,-476.207897,-476.206952,-476.252273,34.164,-1696.4605413561,-1706.4950377751,-1716.5703222791,-1574.954718668 -gdb_119131,C1CC1(CCO)C(=O)N,2.41442,1.12809,0.87428,2.703,75.62,-0.2452,0.0292,0.2743,1360.4818,0.170207,-440.303347,-440.293425,-440.292481,-440.338436,36.734,-1886.726917737,-1898.275593373,-1909.537497396,-1752.241071384 -gdb_119132,NC(=O)C1(CCO)CN1,2.31021,1.37847,0.97325,4.1059,72.3,-0.2452,0.0222,0.2673,1228.1865,0.160314,-456.351038,-456.341859,-456.340914,-456.385282,34.525,-1768.0492781121,-1779.1750126821,-1789.843293191,-1639.4105606211 -gdb_119133,NC(=O)C1(CCO)CO1,2.39363,1.15063,0.91987,2.6976,68.21,-0.2487,0.0137,0.2624,1303.8766,0.14592,-476.229507,-476.219695,-476.218751,-476.264836,35.17,-1704.0584203281,-1713.8983889571,-1723.97430097,-1582.8381142351 -gdb_119134,[NH3+]CCC1(CC1)C([O-])=O,2.26962,1.42086,0.98506,6.6996,75.47,-0.2389,0.0368,0.2757,1237.2153,0.17184,-440.312382,-440.303372,-440.302427,-440.346428,34.19,-1892.3964615521,-1904.5174253961,-1915.7787019101,-1757.2561233121 -gdb_119135,[NH3+]CCC1(CN1)C([O-])=O,2.25593,1.45155,1.00009,7.6911,71.95,-0.2368,0.0274,0.2642,1208.7128,0.160368,-456.347043,-456.338121,-456.337177,-456.381084,33.415,-1765.542379657,-1776.8293840401,-1787.4982920581,-1636.7762778391 -gdb_119136,[NH3+]CCC1(CO1)C([O-])=O,2.26863,1.48728,1.02781,6.4793,68.29,-0.2407,0.014,0.2547,1173.9656,0.147622,-476.231674,-476.222849,-476.221905,-476.265725,32.625,-1705.4182323311,-1715.8775523431,-1725.9534643561,-1583.395969736 -gdb_119137,CC(C)C1(CC1)CCO,2.25305,0.98589,0.85911,1.4281,88.5,-0.2596,0.0803,0.3399,1532.0606,0.227149,-389.477552,-389.466541,-389.465597,-389.513897,41.08,-2280.6369073611,-2295.9462444341,-2310.173128482,-2114.0759384731 -gdb_119138,CC(C)C1(CCO)CO1,2.88888,0.92516,0.79517,1.3781,81.17,-0.2557,0.075,0.3307,1540.0333,0.203603,-425.404614,-425.39392,-425.392976,-425.440878,39.277,-2098.5344230701,-2112.2649474991,-2125.305839537,-1945.0375640531 -gdb_119139,CC(O)C1(CCO)CC1,2.3304,1.0265,0.84684,0.6922,81.52,-0.263,0.0692,0.3322,1469.4934,0.2036,-425.406514,-425.395772,-425.394828,-425.442452,39.888,-2099.7266901701,-2113.4270941671,-2126.467986205,-1946.0252632191 -gdb_119140,CC(O)C1(CCO)CN1,2.35439,1.00049,0.86112,2.8765,77.88,-0.2424,0.0658,0.3082,1461.0646,0.192786,-441.447469,-441.436934,-441.43599,-441.483286,38.846,-1976.8221499211,-1989.7632680281,-2002.211164061,-1829.4221683481 -gdb_119141,CC(O)C1(CCO)CO1,2.59148,1.05969,0.85234,1.1647,74.19,-0.2616,0.0745,0.3361,1401.3401,0.180181,-461.333795,-461.323529,-461.322584,-461.369354,37.733,-1917.7616303501,-1929.982995634,-1941.837268153,-1776.937315588 -gdb_119142,CCCC1(CC1)C(C)C,2.13246,0.99497,0.86434,0.1074,95.83,-0.2607,0.086,0.3467,1597.1908,0.250654,-353.557799,-353.546563,-353.545618,-353.594102,42.372,-2467.325854933,-2484.2717354781,-2499.683984027,-2287.6235925671 -gdb_119143,CCCC1(CC1)C(C)O,2.29783,1.02873,0.84673,1.3744,88.75,-0.2617,0.0702,0.3319,1533.7558,0.227037,-389.486434,-389.47549,-389.474546,-389.522463,41.151,-2286.210442299,-2301.5618224751,-2315.788706523,-2119.4511805671 -gdb_119144,CCCC1(CN1)C(C)O,2.2111,1.00742,0.86839,2.3011,85.19,-0.2375,0.0747,0.3121,1524.4878,0.215816,-405.526894,-405.515944,-405.515,-405.563074,40.351,-2162.9952850951,-2177.4537199641,-2191.087608007,-2002.708151189 -gdb_119145,CCCC1(CO1)C(C)C,2.84151,0.92962,0.80456,1.6203,88.71,-0.2567,0.0855,0.3422,1599.4187,0.22675,-389.484931,-389.473942,-389.472998,-389.521515,40.611,-2285.2672962721,-2300.5904385431,-2314.817322591,-2118.8563020351 -gdb_119146,CCCC1(CO1)C(C)O,2.92204,0.94603,0.81307,1.7919,81.56,-0.259,0.0849,0.3439,1540.8921,0.203507,-425.413425,-425.40284,-425.401896,-425.449378,39.165,-2104.0634048691,-2117.8623277791,-2130.9032198171,-1950.3713905531 -gdb_119147,CCOC1(CC1)C(C)C,2.57654,1.0449,0.85882,0.8259,89.48,-0.227,0.0865,0.3135,1517.4736,0.226121,-389.475311,-389.464292,-389.463348,-389.511679,41.068,-2279.230659692,-2294.534976693,-2308.761860741,-2112.684123511 -gdb_119148,CCOC1(CC1)C(C)O,2.41138,1.10489,0.90754,0.5348,82.21,-0.2409,0.0706,0.3115,1426.4725,0.202626,-425.407512,-425.396709,-425.395764,-425.443596,39.874,-2100.3529441521,-2114.0150701,-2127.055334629,-1946.743133515 -gdb_119149,CC(C)C1(CC1)COC,2.18435,1.08667,0.92421,0.8864,89.64,-0.2507,0.0806,0.3313,1480.771,0.226937,-389.472592,-389.461709,-389.460765,-389.508523,40.447,-2277.5244627211,-2292.914120946,-2307.141004994,-2110.703705107 -gdb_119150,COCC1(CC1)C(C)O,1.90373,1.32746,1.03252,2.8384,82.6,-0.2465,0.0705,0.317,1334.9186,0.203813,-425.404998,-425.394477,-425.393532,-425.44053,38.96,-2098.775386526,-2112.614470012,-2125.654734541,-1944.8191909211 -gdb_119151,COCC1(CN1)C(C)C,2.34888,1.03925,0.92229,2.3586,86,-0.2341,0.0824,0.3165,1469.5823,0.215818,-405.518463,-405.507597,-405.506653,-405.55452,39.594,-2157.704756716,-2172.215902341,-2185.849790384,-1997.3404392031 -gdb_119152,COCC1(CN1)C(C)O,3.02443,0.98582,0.85924,2.2213,78.85,-0.2452,0.0795,0.3248,1454.9425,0.192954,-441.447221,-441.4369,-441.435955,-441.482757,37.825,-1976.6665276891,-1989.741932722,-2002.189201246,-1829.0902160871 -gdb_119153,COCC1(CO1)C(C)C,1.95517,1.24415,0.98036,1.4572,82.21,-0.2572,0.0683,0.3255,1382.2471,0.202624,-425.399299,-425.388409,-425.387465,-425.436085,39.006,-2095.199212735,-2108.8067454001,-2121.8476374381,-1942.029913416 -gdb_119154,COCC1(CO1)C(C)O,1.94515,1.3295,1.03252,2.6849,75.17,-0.2508,0.0584,0.3092,1296.0014,0.179721,-461.32774,-461.317391,-461.316446,-461.363345,37.39,-1913.9620633551,-1926.131345392,-1937.985617911,-1773.1666140071 -gdb_119155,CCCC1(CC1)C2CC2,2.24828,1.06918,0.83364,0.1403,93.03,-0.2423,0.0908,0.3331,1539.4289,0.228629,-352.332284,-352.322183,-352.321239,-352.367725,38.6,-2326.1557827121,-2342.0367804841,-2356.263664532,-2159.2835693601 -gdb_119156,CCCC1(CC1)C1OC1,2.89258,0.95291,0.796,1.6492,85.91,-0.2586,0.0883,0.3469,1543.2539,0.204505,-388.257037,-388.247025,-388.246081,-388.293342,36.87,-2142.6043801401,-2156.7634932161,-2169.804385254,-1989.3892726641 -gdb_119157,CCCC1(CC1)N2CC2,3.09898,0.95056,0.81451,0.936,89.83,-0.218,0.0897,0.3077,1541.2811,0.216294,-368.368008,-368.357977,-368.357032,-368.403751,37.838,-2199.968742884,-2215.0044860331,-2228.637746567,-2039.6634112171 -gdb_119158,CCCC1(CN1)C1CN1,2.3218,1.07839,0.84075,2.9716,85.82,-0.2358,0.0687,0.3044,1484.7901,0.206369,-384.41549,-384.405772,-384.404827,-384.450415,36.612,-2081.159953878,-2095.5029270911,-2108.54319162,-1926.7186938161 -gdb_119159,CCCC1(CN1)C1CO1,3.02422,0.96005,0.80593,2.4598,82.43,-0.2403,0.0725,0.3128,1510.2624,0.1935,-404.300751,-404.291021,-404.290076,-404.336036,35.843,-2021.431137222,-2034.8780275831,-2047.325296107,-1873.953344533 -gdb_119160,CCCC1(CO1)C1CC1,3.25926,0.90938,0.79048,1.7341,85.6,-0.2553,0.0895,0.3448,1565.8984,0.204601,-388.261873,-388.251943,-388.250999,-388.297605,36.908,-2145.639013664,-2159.8495824781,-2172.890474516,-1992.064343531 -gdb_119161,CCCC1(CO1)C1CN1,3.33517,0.93451,0.81274,2.1454,81.9,-0.2428,0.0845,0.3273,1509.802,0.19363,-404.304885,-404.295185,-404.29424,-404.33997,35.814,-2024.0252594281,-2037.4909750591,-2049.938243583,-1876.4219649391 -gdb_119162,CCCC1(CO1)C1CO1,3.1228,0.96987,0.81885,2.5412,78.65,-0.2564,0.0853,0.3418,1480.3336,0.180627,-424.184834,-424.175186,-424.174242,-424.220009,35.136,-1960.9631149641,-1973.5729083191,-1985.427808347,-1820.1538604181 -gdb_119163,CCOC1(CC1)C2CC2,2.10565,1.29663,0.93647,1.0164,86.66,-0.224,0.0867,0.3107,1383.9532,0.204114,-388.253417,-388.243492,-388.242548,-388.288849,37.268,-2140.3327975601,-2154.546503919,-2167.587395957,-1986.569874727 -gdb_119164,CCOC1(CC1)C1CN1,2.30266,1.25937,0.93057,1.3608,82.65,-0.2413,0.0886,0.3299,1359.5384,0.193277,-404.296725,-404.286972,-404.286028,-404.332223,36.081,-2018.904785988,-2032.337243642,-2044.785139675,-1871.560652716 -gdb_119165,CCOC1(CC1)C1CO1,3.14539,1.00731,0.85339,1.642,79.21,-0.2347,0.0839,0.3186,1432.6012,0.180126,-424.175872,-424.166152,-424.165208,-424.211422,35.512,-1955.3393793061,-1967.903992013,-1979.758892041,-1814.7654406351 -gdb_119166,COCC1(CC1)C2CC2,2.47312,1.10041,0.8764,1.0619,86.93,-0.2411,0.0864,0.3275,1443.5152,0.20474,-388.248327,-388.238379,-388.237435,-388.284369,36.827,-2137.1387767501,-2151.3380504021,-2164.37894244,-1983.758634407 -gdb_119167,COCC1(CC1)C1CO1,3.49795,0.94924,0.83308,2.6181,79.5,-0.2555,0.0829,0.3383,1447.3548,0.180828,-424.174999,-424.165358,-424.164414,-424.210048,34.988,-1954.7915639491,-1967.4057498671,-1979.260649895,-1813.903243269 -gdb_119168,COCC1(CC1)N2CC2,3.36818,0.99721,0.86447,0.8466,83.45,-0.221,0.0883,0.3093,1433.0647,0.192721,-404.28394,-404.27425,-404.273306,-404.318791,35.953,-2010.882083423,-2024.354074144,-2036.801970177,-1863.131951828 -gdb_119169,COCC1(CN1)C1CC1,3.38681,0.97671,0.84822,2.3935,83.03,-0.2357,0.081,0.3167,1454.6765,0.193814,-404.297258,-404.287537,-404.286593,-404.332434,35.715,-2019.2392482851,-2032.691786227,-2045.13968226,-1871.693057115 -gdb_119170,COCC1(CN1)C1CN1,2.59154,1.1076,0.8823,3.4875,79.48,-0.2362,0.0693,0.3054,1389.5308,0.182657,-420.331546,-420.321996,-420.321052,-420.366572,34.799,-1892.151105533,-1904.8217672611,-1916.676667289,-1750.8881619801 -gdb_119171,COCC1(CN1)C1CO1,3.2451,1.01668,0.86093,2.3549,75.96,-0.241,0.0765,0.3175,1395.5724,0.169921,-440.217774,-440.208305,-440.207361,-440.252762,33.962,-1833.0290900801,-1844.8620272931,-1856.123931316,-1698.479865318 -gdb_119172,COCC1(CO1)C1CC1,2.6303,1.10282,0.89264,1.4645,79.26,-0.2594,0.0791,0.3385,1396.1236,0.18078,-424.177924,-424.168267,-424.167323,-424.213155,35.081,-1956.6270277741,-1969.2311735481,-1981.086073576,-1815.852913732 -gdb_119173,COCC1(CO1)C1CN1,2.70246,1.09881,0.89644,2.0411,75.59,-0.243,0.0726,0.3156,1371.2309,0.169763,-440.217225,-440.207727,-440.206783,-440.252342,34.043,-1832.6845876391,-1844.4993270911,-1855.761231114,-1698.2163115381 -gdb_119174,COCC1(CO1)C1CO1,2.57157,1.16056,0.90731,2.1217,72.19,-0.2587,0.0727,0.3315,1336.0496,0.156793,-460.097169,-460.087726,-460.086782,-460.132357,33.36,-1769.6193056301,-1780.580005333,-1791.248913351,-1641.933146801 -gdb_119175,C1CC1C2(CC2)CCO,2.27157,1.07487,0.83713,1.3078,85.84,-0.2444,0.0784,0.3228,1473.8796,0.205221,-388.251986,-388.242112,-388.241167,-388.287169,37.332,-2139.434832181,-2153.680541499,-2166.720806028,-1985.515659607 -gdb_119176,OCCC1(CC1)C1OC1,2.2866,1.10281,0.84801,2.1933,78.76,-0.2615,0.0769,0.3384,1417.0969,0.181482,-424.177494,-424.167944,-424.166999,-424.212222,35.473,-1956.3571989041,-1969.0284881411,-1980.88276066,-1815.2674478351 -gdb_119177,C1CC1(CCO)N2CC2,3.13795,0.95209,0.81352,1.9879,82.6,-0.2198,0.0787,0.2986,1475.7356,0.192849,-404.287109,-404.277265,-404.276321,-404.322905,36.593,-2012.8706594441,-2026.2460137791,-2038.693909812,-1865.7135238541 -gdb_119178,OCCC1(CN1)C1CN1,2.33799,1.08625,0.84514,3.276,78.74,-0.2371,0.0657,0.3029,1418.8031,0.182983,-420.334804,-420.325335,-420.324391,-420.369477,35.312,-1894.1955298551,-1906.917019812,-1918.77191984,-1752.711075625 -gdb_119179,OCCC1(CN1)C1CO1,3.11035,0.94696,0.79942,2.8312,74.98,-0.245,0.0672,0.3122,1452.7214,0.170097,-440.219694,-440.210217,-440.209273,-440.254725,34.565,-1834.23390736,-1846.0618245011,-1857.323728524,-1699.7116654851 -gdb_119180,OCCC1(CO1)C1CC1,3.33545,0.9233,0.80168,1.3461,78.09,-0.2571,0.0751,0.3322,1479.6775,0.181315,-424.184954,-424.175333,-424.174388,-424.219974,35.596,-1961.0384160441,-1973.665152142,-1985.519424661,-1820.1318976031 -gdb_119181,OCCC1(CO1)C1CN1,3.38336,0.93542,0.81205,2.9645,74.64,-0.2441,0.0742,0.3183,1443.9453,0.170117,-440.224051,-440.214524,-440.21358,-440.259124,34.59,-1836.967964073,-1848.764505764,-1860.026409787,-1702.472077576 -gdb_119182,OCCC1(CO1)C1CO1,3.44158,0.91269,0.79236,2.3886,71.15,-0.2571,0.0749,0.3321,1447.7014,0.157092,-460.103891,-460.094368,-460.093424,-460.139322,33.944,-1773.8374211281,-1784.747920111,-1795.416828129,-1646.3037469861 -gdb_119183,CC1CC1(CCO)C#C,1.88701,1.18186,0.83883,0.9765,86.07,-0.2379,0.0537,0.2916,1455.3455,0.17956,-387.042467,-387.031864,-387.03092,-387.078181,38.795,-2008.3023939241,-2020.3135436931,-2032.168443721,-1868.087390401 -gdb_119184,CC1CC1(CCO)C#N,1.92238,1.16446,0.83886,3.4629,80.46,-0.2673,0.0334,0.3007,1434.9223,0.169535,-403.151559,-403.141372,-403.140428,-403.187089,36.552,-1928.1544344081,-1939.5374476681,-1950.799351691,-1794.2013431961 -gdb_119185,CC1NC1(CCO)C#C,1.90608,1.20087,0.8399,1.4949,82.88,-0.2378,0.0361,0.2739,1432.3097,0.168286,-403.08655,-403.076099,-403.075155,-403.122186,37.907,-1887.360701827,-1898.5780527111,-1909.839956734,-1753.474126569 -gdb_119186,CC1NC1(CCO)C#N,1.94305,1.19356,0.84309,2.371,77.52,-0.2685,0.0157,0.2842,1407.6413,0.157998,-419.193463,-419.183368,-419.182424,-419.228984,35.771,-1805.8454002,-1816.396964035,-1827.065872053,-1678.2640353741 -gdb_119187,CC1OC1(CCO)C#C,1.90837,1.22511,0.84426,0.7123,78.89,-0.2582,0.0253,0.2835,1409.3915,0.155232,-422.96822,-422.957809,-422.956865,-423.004004,37.243,-1825.378500352,-1835.732398852,-1846.40130687,-1698.3223605591 -gdb_119188,CC1OC1(CCO)C#N,1.94365,1.21805,0.84717,3.1101,73.62,-0.2773,0.0042,0.2816,1385.0905,0.144911,-439.073805,-439.063744,-439.0628,-439.10943,35.17,-1743.0298667731,-1752.7142131701,-1762.790125183,-1622.2513270161 -gdb_119189,CCCC1(CC1C)C#C,1.87686,1.17219,0.83625,0.8185,93.37,-0.2355,0.0573,0.2928,1520.0674,0.203019,-351.122308,-351.111514,-351.11057,-351.158158,40.032,-2194.736572842,-2208.4056013891,-2221.446493427,-2041.4919724431 -gdb_119190,CCCC1(CC1C)C#N,1.91238,1.167,0.83984,4.2251,87.79,-0.2756,0.039,0.3146,1494.3458,0.192927,-367.23151,-367.221085,-367.220141,-367.267252,37.805,-2114.6576393161,-2127.6690384311,-2140.116934464,-1967.7226419121 -gdb_119191,CCCC1(CC1O)C#C,1.87261,1.20565,0.84816,1.6761,85.94,-0.2397,0.0498,0.2895,1456.9096,0.179359,-387.04476,-387.034281,-387.033336,-387.080214,38.801,-2009.7412720611,-2021.8302329461,-2033.684505465,-1869.3631161981 -gdb_119192,CCCC1(CC1O)C#N,1.90571,1.20077,0.85215,4.5055,80.52,-0.2782,0.0319,0.31,1431.1152,0.169217,-403.153181,-403.143063,-403.142119,-403.188552,36.586,-1929.1722540061,-1940.5985653871,-1951.86046941,-1795.1193888631 -gdb_119193,CCCC1(CN1C)C#C,1.86459,1.28644,0.89392,1.4805,89.9,-0.2285,0.0449,0.2734,1425.5541,0.191132,-367.151149,-367.140609,-367.139665,-367.186586,39.033,-2064.230388567,-2077.1696241471,-2089.61752018,-1917.104000918 -gdb_119194,CCCC1(CN1C)C#N,1.89409,1.28132,0.89851,4.7803,84.34,-0.2512,0.0255,0.2767,1400.0539,0.180874,-383.259076,-383.248863,-383.247919,-383.294442,36.934,-1983.351381066,-1995.606631836,-2007.461531864,-1842.5578142451 -gdb_119195,CCCC1(NC1C)C#C,1.89608,1.19259,0.83709,1.0052,90.17,-0.2352,0.0394,0.2746,1496.5531,0.191719,-367.166698,-367.156043,-367.155098,-367.202497,39.152,-2073.987526008,-2086.8545980531,-2099.301866577,-1927.088296617 -gdb_119196,CCCC1(NC1C)C#N,1.9336,1.18465,0.84032,3.0706,84.75,-0.2657,0.0192,0.2848,1471.9783,0.181487,-383.273953,-383.26366,-383.262716,-383.309623,37.006,-1992.686832459,-2004.8918825091,-2016.746782537,-1852.084028374 -gdb_119197,CCCC1(OC1C)C#C,1.89788,1.21642,0.84118,1.6851,86.18,-0.2566,0.0288,0.2854,1473.4245,0.178669,-387.048371,-387.037764,-387.03682,-387.084265,38.494,-2012.00720706,-2024.015846793,-2035.870746821,-1871.9051551571 -gdb_119198,CCCC1(OC1C)C#N,1.93361,1.20883,0.84424,4.1169,80.85,-0.2927,0.0081,0.3008,1449.081,0.168395,-403.154344,-403.144088,-403.143144,-403.190081,36.415,-1929.902046973,-1941.241762112,-1952.503666135,-1796.0788501241 -gdb_119199,CCNC1(CC1C)C#N,1.84919,1.27468,0.88068,4.9076,84.78,-0.2328,0.0332,0.266,1425.2347,0.181151,-383.266697,-383.256379,-383.255435,-383.302366,37.453,-1988.1336271551,-2000.32298948,-2012.177889508,-1847.530195561 -gdb_119200,CCNC1(CC1N)C#N,1.85555,1.30476,0.89219,5.1092,81.52,-0.2241,0.0324,0.2565,1385.7815,0.170809,-399.314216,-399.30426,-399.303316,-399.349272,36.546,-1869.348055982,-1880.8753963121,-1892.137300335,-1734.737335338 -gdb_119201,CCNC1(CC1O)C#N,1.86131,1.30481,0.89107,3.8044,77.74,-0.233,0.025,0.258,1365.6866,0.157962,-419.191041,-419.18123,-419.180286,-419.22606,35.767,-1804.325573402,-1815.0553497931,-1825.724257811,-1676.4291990581 -gdb_119202,CCOC1(CC1C)C#C,1.82113,1.37228,0.91704,0.8323,86.91,-0.2375,0.041,0.2785,1388.9128,0.178649,-387.041364,-387.030818,-387.029874,-387.07705,38.539,-2007.610251497,-2019.657169279,-2031.512069307,-1867.377677722 -gdb_119203,CCOC1(CC1C)C#N,1.84771,1.36587,0.92061,3.7668,81.45,-0.2692,0.0221,0.2914,1364.1797,0.168462,-403.148605,-403.138419,-403.137475,-403.184143,36.403,-1926.300772822,-1937.684413591,-1948.946317614,-1792.352701682 -gdb_119204,CCOC1(CC1N)C#N,1.86577,1.38195,0.93123,4.546,77.66,-0.2413,0.0168,0.258,1327.8924,0.157532,-419.189123,-419.179051,-419.178107,-419.224523,36.032,-1803.1220111401,-1813.6880076821,-1824.3569157,-1675.4647177251 -gdb_119205,CCOC1(CC1O)C#C,1.8367,1.40694,0.93155,2.2712,79.38,-0.2402,0.0283,0.2685,1326.284,0.155286,-422.963374,-422.953298,-422.952354,-422.998498,37.071,-1822.3375917381,-1832.9017057531,-1843.570613771,-1694.867296005 -gdb_119206,CCOC1(CC1O)C#N,1.85944,1.40053,0.93459,3.6098,74.1,-0.2664,0.0081,0.2745,1302.43,0.144936,-439.069252,-439.05949,-439.058545,-439.104322,35.019,-1740.1728182961,-1750.044789884,-1760.120074388,-1619.0460110441 -gdb_119207,CN1CC1(CCO)C#C,1.88084,1.29273,0.89754,0.8969,82.72,-0.2309,0.0413,0.2722,1363.6042,0.167684,-403.071114,-403.060773,-403.059829,-403.106421,37.784,-1877.6744729031,-1888.960849777,-1900.2227538,-1743.581447184 -gdb_119208,CN1CC1(CCO)C#N,1.91095,1.28786,0.90241,3.9574,77.22,-0.2538,0.0215,0.2753,1337.9482,0.157399,-419.178714,-419.168701,-419.167757,-419.213926,35.688,-1796.5902699591,-1807.1932895321,-1817.86219755,-1668.8150048521 -gdb_119209,CNCC1(NC1C)C#N,2.00228,1.21837,0.86216,2.9278,81.85,-0.229,0.016,0.245,1421.4682,0.17023,-399.306609,-399.296416,-399.295471,-399.342183,36.187,-1864.574595019,-1875.9532157161,-1887.21449223,-1730.288924037 -gdb_119210,CNCC1(OC1C)C#N,2.0112,1.23799,0.86447,4.1326,77.91,-0.2342,0.0046,0.2387,1400.7729,0.157105,-419.186516,-419.176351,-419.175407,-419.222222,35.602,-1801.486095177,-1811.993733382,-1822.6626414,-1674.020819516 -gdb_119211,COCC1(CC1C)C#C,2.13131,1.22442,0.90425,1.1032,87.25,-0.2361,0.0518,0.2878,1385.8871,0.179346,-387.034694,-387.024194,-387.023249,-387.070128,38.239,-2003.4247664671,-2015.5005496631,-2027.354822182,-1863.034060424 -gdb_119212,COCC1(CC1C)C#N,2.14456,1.2266,0.90787,4.1734,81.58,-0.2686,0.0328,0.3014,1357.8321,0.169259,-403.143217,-403.133105,-403.132161,-403.178482,36.01,-1922.9197543301,-1934.3498307651,-1945.611734788,-1788.800373233 -gdb_119213,COCC1(CC1O)C#C,2.33115,1.21699,0.92295,2.5427,79.93,-0.2247,0.0457,0.2703,1320.5074,0.156343,-422.96025,-422.950361,-422.949417,-422.994911,36.481,-1820.377253622,-1831.05871182,-1841.727619838,-1692.6164212221 -gdb_119214,COCC1(CC1O)C#N,2.35024,1.21898,0.92683,4.6154,74.42,-0.251,0.0261,0.2771,1292.1729,0.146218,-439.067815,-439.05831,-439.057366,-439.102306,34.256,-1739.2710878631,-1749.3043292641,-1759.380241277,-1617.7809529001 -gdb_119215,COCC1(CN1C)C#C,1.89272,1.42088,0.95831,2.3895,83.6,-0.2312,0.0443,0.2755,1319.5351,0.167266,-403.062879,-403.052564,-403.05162,-403.098247,37.208,-1872.5069362881,-1883.809628396,-1895.071532419,-1738.4521886181 -gdb_119216,COCC1(CN1C)C#N,1.91611,1.5613,1.0424,3.8425,77.47,-0.2537,0.0178,0.2715,1217.6494,0.157305,-419.16871,-419.15874,-419.157796,-419.204107,35.104,-1790.312669923,-1800.942672383,-1811.611580401,-1662.6534939811 -gdb_119217,COCC1(NC1C)C#C,1.97793,1.25744,0.87742,1.4432,83.79,-0.2372,0.04,0.2772,1407.4552,0.167694,-403.07612,-403.065651,-403.064707,-403.111902,37.414,-1880.815782957,-1892.0218386791,-1903.283742702,-1747.0208240131 -gdb_119218,COCC1(NC1C)C#N,2.03527,1.24575,0.88283,3.8698,78.43,-0.2673,0.0195,0.2867,1381.3594,0.157532,-419.183081,-419.173003,-419.172058,-419.218635,35.254,-1799.3306017621,-1809.8928332501,-1820.561113759,-1671.769944733 -gdb_119219,COCC1(OC1C)C#C,1.99619,1.27416,0.87961,2.6617,79.83,-0.2557,0.0283,0.284,1387.1086,0.154667,-422.95672,-422.946307,-422.945363,-422.992586,36.74,-1818.1621468521,-1828.514790334,-1839.183698352,-1691.157462797 -gdb_119220,COCC1(OC1C)C#N,2.05736,1.26162,0.88492,5.0945,74.55,-0.2735,0.0072,0.2808,1361.1865,0.144423,-439.062385,-439.052334,-439.051389,-439.098038,34.668,-1735.8637139931,-1745.55433548,-1755.629619984,-1615.102744488 -gdb_119221,NC1CC1(CCO)C#N,1.93339,1.18611,0.84733,4.2811,77.06,-0.2421,0.0354,0.2775,1397.7707,0.158175,-419.191548,-419.181216,-419.180272,-419.227626,36.378,-1804.6437204651,-1815.0465646671,-1825.715472685,-1677.411878152 -gdb_119222,OCCC1(CC1O)C#C,1.88754,1.21287,0.85056,2.3522,78.65,-0.242,0.0472,0.2892,1393.2541,0.155832,-422.96459,-422.954277,-422.953333,-422.999977,37.587,-1823.1006426821,-1833.5160370641,-1844.184945082,-1695.795381816 -gdb_119223,OCCC1(CC1O)C#N,1.919,1.19716,0.85102,3.6765,73.23,-0.2682,0.0268,0.295,1372.0336,0.14584,-439.07309,-439.063216,-439.062272,-439.108257,35.316,-1742.5811978381,-1752.382888418,-1762.458800431,-1621.5152589591 -gdb_119224,CC1CC1(CCO)C=O,2.03668,1.09895,0.81536,2.2387,80.64,-0.2477,-0.0215,0.2263,1469.3685,0.179837,-424.224846,-424.214427,-424.213482,-424.260608,37.338,-1986.0710050721,-1998.1969889881,-2010.051261507,-1845.6300983091 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-gdb_119241,CCCC1(CC1)NC=O,2.04171,1.14823,0.87815,3.4436,83.15,-0.246,0.0297,0.2757,1447.1726,0.19299,-404.369482,-404.35925,-404.358306,-404.405395,37.255,-2064.5604583011,-2077.6923391441,-2090.140235177,-1917.4767412641 -gdb_119242,CCCC1(CC1)OC=O,1.97543,1.11419,0.79977,3.9492,79.97,-0.2707,0.0055,0.2762,1506.8478,0.180069,-424.242655,-424.232598,-424.231654,-424.27835,36.249,-1997.2463128531,-2009.5994550271,-2021.454355055,-1856.7633629871 -gdb_119243,CCCC1(CC1)CC=O,1.61508,1.28174,0.81023,2.5883,86.29,-0.2447,-0.0205,0.2242,1517.1344,0.203322,-388.295885,-388.285329,-388.284385,-388.332842,38.016,-2166.9818497721,-2180.7995979521,-2193.84048999,-2014.1758781641 -gdb_119244,CCCC1(CC=O)CN1,2.09327,1.00972,0.7521,3.3821,83,-0.2367,-0.0181,0.2186,1580.1005,0.1922,-404.336678,-404.326297,-404.325352,-404.373335,37.088,-2043.9756530651,-2057.0140350671,-2069.461303591,-1897.3588027241 -gdb_119245,CCCC1(CC=O)CO1,3.08751,0.82351,0.71391,2.723,79.76,-0.2477,-0.0248,0.2229,1641.128,0.179189,-424.22072,-424.21037,-424.209426,-424.257416,36.448,-1983.481902938,-1995.6511849751,-2007.5060850031,-1843.627089581 -gdb_119246,CCOC1(CC1)CC=O,1.67158,1.4175,0.87369,2.7425,79.72,-0.2437,-0.0186,0.2251,1402.2028,0.179097,-424.216329,-424.206064,-424.20512,-424.252734,36.617,-1980.726510919,-1992.9491312211,-2004.8040312491,-1840.689092443 -gdb_119247,COCC1(CC1)NC=O,2.19643,1.18419,0.91498,2.8865,76.86,-0.2444,0.0291,0.2735,1362.2986,0.169212,-440.283281,-440.273252,-440.272308,-440.319576,35.389,-1874.1353221431,-1885.616854316,-1896.878758339,-1740.4062516441 -gdb_119248,COCC1(CC1)OC=N,1.77657,1.42003,0.89517,3.7581,78.58,-0.2532,0.0324,0.2856,1365.9253,0.168701,-440.25274,-440.242793,-440.241849,-440.288346,35.404,-1854.9705697741,-1866.5035576851,-1877.765461708,-1720.809145574 -gdb_119249,COCC1(CC1)OC=O,1.76528,1.44241,0.89877,4.5797,73.79,-0.2653,0.0148,0.2801,1338.685,0.156402,-460.156207,-460.146432,-460.145487,-460.191621,34.444,-1806.6661819721,-1817.4185486871,-1828.0868291961,-1679.121840177 -gdb_119250,COCC1(CC1)CC=O,1.68493,1.33087,0.84197,2.7587,80.17,-0.2437,-0.0199,0.2238,1436.0842,0.179423,-424.209794,-424.199464,-424.198519,-424.246486,36.255,-1976.6257396041,-1988.807571821,-2000.66184434,-1836.7684162111 -gdb_119251,COCC1(CC=O)CN1,1.72568,1.49793,0.90956,4.076,77.06,-0.2327,-0.0042,0.2285,1332.1693,0.168444,-440.252966,-440.242917,-440.241973,-440.289033,35.248,-1855.1123868081,-1866.581368801,-1877.843272824,-1721.2402442571 -gdb_119252,COCC1(CC=O)CO1,1.74522,1.31667,0.84467,2.6631,72.86,-0.2494,-0.0258,0.2236,1397.3751,0.155388,-460.133165,-460.123018,-460.122073,-460.170012,34.657,-1792.2071195941,-1802.7260529611,-1813.3943334701,-1665.561998196 -gdb_119253,C1CC1(CCO)NC=O,2.03038,1.16193,0.87964,2.7756,75.72,-0.2498,0.0243,0.2741,1382.3618,0.169669,-440.289625,-440.279654,-440.27871,-440.3253,35.96,-1878.1162392391,-1889.6341669341,-1900.896070957,-1743.9981131601 -gdb_119254,OCCC1(CC1)OC=N,1.95565,1.13987,0.80859,2.1494,77.55,-0.2604,0.0217,0.2821,1457.4029,0.168823,-440.25966,-440.249608,-440.248663,-440.295485,36.007,-1859.3129320541,-1870.7800315201,-1882.041308034,-1725.2889323251 -gdb_119255,C1CC1(CCO)OC=O,2.0068,1.11089,0.80051,3.2471,72.71,-0.2717,0.0034,0.2751,1443.7947,0.156597,-460.162474,-460.152612,-460.151668,-460.198036,35.011,-1810.5987808751,-1821.296554307,-1831.965462325,-1683.1473104121 -gdb_119256,C1CC1(CCO)CC=O,1.6209,1.30538,0.81771,2.4944,79.09,-0.2469,-0.0227,0.2243,1447.9172,0.179933,-424.215566,-424.205229,-424.204285,-424.252401,36.731,-1980.2477215521,-1992.4251612061,-2004.280061234,-1840.480131946 -gdb_119257,OCCC1(CC=O)CN1,2.15387,0.99743,0.74876,4.5099,75.88,-0.238,-0.0188,0.2192,1523.3669,0.168784,-440.255245,-440.245112,-440.244168,-440.291581,35.795,-1856.5424798191,-1867.9587510561,-1879.220655079,-1722.839137189 -gdb_119258,OCCC1(CC=O)CO1,3.15618,0.81818,0.71181,2.1956,72.4,-0.2502,-0.0274,0.2227,1575.1748,0.155755,-460.140029,-460.129893,-460.128949,-460.176536,35.185,-1796.5143413701,-1807.0401773361,-1817.709085354,-1669.655866912 -gdb_119259,CCCC1(CC1)OCC,1.8637,1.08178,0.77392,0.9157,89.94,-0.2431,0.0826,0.3257,1639.7414,0.226548,-389.482105,-389.471069,-389.470125,-389.518886,40.37,-2283.4939558381,-2298.7876051861,-2313.014489234,-2117.2065808741 -gdb_119260,CCCC1(CC1)CCC,1.74765,1.0137,0.72269,0.1388,96.52,-0.2599,0.08,0.3399,1759.1902,0.250719,-353.560844,-353.549527,-353.548583,-353.598066,41.786,-2469.236619838,-2486.1316721541,-2501.544548212,-2290.1110382431 -gdb_119261,CCCC1(CO1)CCC,1.80606,1.05354,0.74788,1.5775,89.51,-0.2574,0.0795,0.3369,1679.0125,0.226849,-389.484782,-389.473682,-389.472738,-389.521916,40.128,-2285.1737974311,-2300.4272862031,-2314.654170251,-2119.107933144 -gdb_119262,CCCC1(CC1)CCO,1.76671,1.01388,0.72373,1.3356,89.27,-0.2604,0.0784,0.3387,1693.957,0.227399,-389.4808,-389.469727,-389.468783,-389.517758,40.488,-2282.6750565931,-2297.9454881081,-2312.172372156,-2116.4987507221 -gdb_119263,CCCC1(CCO)CO1,2.53022,0.82382,0.67822,1.3276,82.05,-0.2563,0.075,0.3312,1745.7201,0.20363,-425.406556,-425.395732,-425.394788,-425.443305,38.846,-2099.7530455481,-2113.4019938071,-2126.442885845,-1946.5605283961 -gdb_119264,CCCC1(CC1)COC,1.76288,1.10034,0.76409,0.9562,90.33,-0.2509,0.0799,0.3308,1647.8138,0.227019,-389.475155,-389.464089,-389.463145,-389.512248,39.941,-2279.132768288,-2294.4075923661,-2308.634476414,-2113.0411761321 -gdb_119265,CCCC1(COC)CN1,1.77297,1.11189,0.76745,0.8327,86.61,-0.2401,0.0751,0.3152,1621.0929,0.215816,-405.5168,-405.505848,-405.504904,-405.554043,39.035,-2156.6612092491,-2171.1183891001,-2184.752277143,-1997.04111741 -gdb_119266,CCCC1(COC)CO1,1.79708,1.10975,0.7682,1.4641,82.98,-0.2595,0.0749,0.3344,1603.6321,0.202972,-425.399854,-425.388939,-425.387995,-425.437501,38.341,-2095.5474802301,-2109.1393251701,-2122.180217208,-1942.9184661601 -gdb_119267,CCOC1(CC1)CCO,1.88976,1.07841,0.77432,0.5466,82.67,-0.2456,0.0808,0.3263,1576.6789,0.203131,-425.402294,-425.391457,-425.390512,-425.439011,39.116,-2097.0786021901,-2110.7193928321,-2123.759657361,-1943.86600475 -gdb_119268,CCOC1(CC1)COC,2.87165,0.87797,0.74132,1.5472,83.89,-0.2473,0.0872,0.3345,1650.1597,0.202748,-425.393602,-425.38277,-425.381826,-425.430298,38.631,-2091.624293962,-2105.2682221491,-2118.309114187,-1938.3985188331 -gdb_119269,COCC1(CC1)CCO,1.7652,1.10367,0.76317,1.9015,82.85,-0.2509,0.0751,0.3261,1585.0669,0.203753,-425.395633,-425.384826,-425.383882,-425.432494,38.648,-2092.898764741,-2106.5583806531,-2119.599272691,-1939.7765285971 -gdb_119270,COCC1(CCO)CN1,4.02475,0.72485,0.65545,3.0265,79.39,-0.2391,0.0769,0.3161,1753.8141,0.192918,-441.438141,-441.427518,-441.426574,-441.474539,37.648,-1970.968745969,-1983.8546432841,-1996.302539317,-1823.933347125 -gdb_119271,COCC1(CCO)CO1,2.37837,0.91609,0.71814,2.3624,75.81,-0.2563,0.0791,0.3354,1622.7256,0.179702,-461.319089,-461.308496,-461.307551,-461.355775,37.055,-1908.5334829961,-1920.5496528371,-1932.403925356,-1768.4163708771 -gdb_119272,COCC1(CC1)COC,2.52944,0.9239,0.74474,1.3397,84.26,-0.2472,0.0872,0.3345,1634.399,0.203285,-425.389336,-425.378529,-425.377584,-425.425962,38.155,-2088.9473405681,-2102.60695648,-2115.647221009,-1935.6776398091 -gdb_119273,COCC1(CN1)COC,2.45287,1.01931,0.85676,1.6856,79.38,-0.2331,0.0816,0.3147,1475.7028,0.192526,-441.43167,-441.421061,-441.420117,-441.468144,37.177,-1966.9081352301,-1979.8028176711,-1992.250713704,-1819.92042707 -gdb_119274,COCC1(CO1)COC,2.69617,0.95,0.79983,3.4182,75.98,-0.2473,0.0759,0.3232,1526.1312,0.179203,-461.308074,-461.297535,-461.296591,-461.344732,36.552,-1901.6214713611,-1913.671526688,-1925.526426716,-1761.4867889901 -gdb_119275,C1CC1(CCO)CCO,1.79159,1.01063,0.72402,0.5919,82.02,-0.2617,0.0776,0.3394,1630.1053,0.203991,-425.400875,-425.390023,-425.389078,-425.437638,39.222,-2096.1881669191,-2109.8195449261,-2122.859809455,-1943.0044348931 -gdb_119276,C1C(N1)(CCO)CCO,2.63545,0.88071,0.78249,1.1742,78.47,-0.2315,0.068,0.2995,1555.9469,0.193059,-441.443997,-441.433373,-441.432429,-441.480694,38.167,-1974.6434386731,-1987.5287084791,-1999.976604512,-1827.7956650201 -gdb_119277,C1C(O1)(CCO)CCO,2.55729,0.82952,0.68173,1.1857,74.98,-0.2597,0.0747,0.3344,1669.8879,0.179987,-461.326092,-461.315392,-461.314448,-461.362948,37.64,-1912.9279285231,-1924.876954901,-1936.7318549291,-1772.917492934 -gdb_119278,CCCC1(CCC1)C#C,2.03753,1.19572,0.88716,0.6028,92.03,-0.2524,0.0519,0.3043,1450.7305,0.20419,-351.120968,-351.110778,-351.109834,-351.156128,38.386,-2193.895710782,-2207.9437547651,-2220.984646803,-2040.2181291731 -gdb_119279,CCCC1(CCC1)C#N,2.08259,1.18838,0.89177,4.011,86.52,-0.2992,0.0332,0.3324,1425.725,0.194051,-367.230362,-367.220511,-367.219567,-367.26545,36.225,-2113.9372589841,-2127.3088482651,-2139.756744298,-1966.5918706941 -gdb_119280,CCCC1(CCN1)C#N,2.12408,1.20532,0.9037,4.7163,83.03,-0.2454,0.0226,0.268,1394.0363,0.182658,-383.268457,-383.258755,-383.25781,-383.303331,35.539,-1989.2380429951,-2001.8139508641,-2013.668223383,-1848.1357417461 -gdb_119281,CCCC1(CCO1)C#C,2.2264,1.18153,0.91002,1.6031,84.92,-0.2508,0.0278,0.2786,1398.485,0.180086,-387.044017,-387.033953,-387.033008,-387.079587,36.71,-2009.2750328741,-2021.6244099941,-2033.478682513,-1868.9696680551 -gdb_119282,CCCC1(CCO1)C#N,2.29806,1.16923,0.91442,4.0828,79.64,-0.2745,0.0088,0.2833,1374.8788,0.169827,-403.150856,-403.141135,-403.140191,-403.186217,34.675,-1927.713295581,-1939.3887280351,-1950.650632058,-1793.6541553481 -gdb_119283,CCCC1(COC1)C#C,2.11256,1.17593,0.87986,1.5291,84.44,-0.2514,0.0409,0.2923,1416.1283,0.180402,-387.038957,-387.028958,-387.028013,-387.074272,36.507,-2006.099837334,-2018.4900025391,-2030.344275058,-1865.6344577201 -gdb_119284,CCCC1(COC1)C#N,2.16092,1.16902,0.88443,3.0064,79.22,-0.2689,0.0205,0.2894,1391.2998,0.170217,-403.146304,-403.136656,-403.135712,-403.181489,34.386,-1924.8568746131,-1936.5781152241,-1947.840019247,-1790.6872927961 -gdb_119285,CCNC1(CCC1)C#N,2.45109,1.13389,0.91787,4.3649,83.57,-0.2369,0.0295,0.2664,1386.9046,0.182506,-383.267857,-383.258158,-383.257214,-383.302743,35.676,-1988.861537595,-2001.439327991,-2013.294228019,-1847.7667664541 -gdb_119286,CCNC1(CNC1)C#N,2.10488,1.27083,0.9309,3.5469,80.27,-0.2367,0.0263,0.263,1341.6591,0.171492,-399.304619,-399.295105,-399.294161,-399.339308,34.718,-1863.325852109,-1875.130551417,-1886.39245544,-1728.484835662 -gdb_119287,CCNC1(COC1)C#N,2.19587,1.22316,0.91845,3.4055,76.38,-0.2495,0.018,0.2674,1336.8931,0.158574,-419.18274,-419.17317,-419.172226,-419.218085,33.894,-1799.1166211931,-1809.9976272531,-1820.666535271,-1671.424814783 -gdb_119288,CCOC1(CCC1)C#C,2.35939,1.2013,0.94327,0.8822,85.32,-0.2516,0.0372,0.2888,1361.987,0.179962,-387.041861,-387.031921,-387.030977,-387.076908,36.861,-2007.92212347,-2020.349311706,-2032.204211734,-1867.288571444 -gdb_119289,CCOC1(CCC1)C#N,2.40886,1.1983,0.95005,3.4412,80.09,-0.2737,0.0188,0.2925,1336.566,0.169686,-403.149494,-403.139877,-403.138933,-403.184419,34.836,-1926.8586283231,-1938.5993217131,-1949.861225736,-1792.525894166 -gdb_119290,CCOC1(CNC1)C#N,2.13237,1.31161,0.95778,2.4083,76.8,-0.2407,0.0176,0.2583,1301.3077,0.158338,-419.183523,-419.173976,-419.173032,-419.218572,34.048,-1799.60796074,-1810.5033995071,-1821.172307525,-1671.7304116661 -gdb_119291,CCOC1(COC1)C#C,2.20645,1.26335,0.94055,2.0794,78.04,-0.2533,0.0263,0.2795,1318.6796,0.156116,-422.957184,-422.947393,-422.946449,-422.992645,35.012,-1818.453311028,-1829.1962651081,-1839.865173126,-1691.194485828 -gdb_119292,CCOC1(COC1)C#N,2.25506,1.2568,0.94625,2.8688,72.97,-0.2718,0.0066,0.2783,1293.9842,0.14571,-439.062755,-439.053269,-439.052325,-439.098106,33.059,-1736.0958923231,-1746.141056395,-1756.216968408,-1615.1454151 -gdb_119293,CNCC1(CCN1)C#N,2.16675,1.24759,0.93279,5.5405,80.34,-0.2348,0.023,0.2578,1343.5102,0.171328,-399.301027,-399.291392,-399.290447,-399.335953,34.828,-1861.071839781,-1872.8006105,-1884.061887014,-1726.3795429671 -gdb_119294,CNCC1(CCO1)C#N,2.29617,1.23718,0.95274,4.8623,77.02,-0.2319,0.0089,0.2408,1314.2463,0.158812,-419.185149,-419.175605,-419.174661,-419.220274,33.742,-1800.6282903741,-1811.5256116681,-1822.194519686,-1672.7984319841 -gdb_119295,COCC1(CCC1)C#C,2.05117,1.30886,0.94585,1.3921,85.71,-0.2506,0.0533,0.3039,1348.5171,0.180342,-387.033491,-387.023531,-387.022587,-387.068561,36.585,-2002.6698731401,-2015.084511196,-2026.939411224,-1862.050753821 -gdb_119296,COCC1(CCC1)C#N,2.10286,1.29961,0.95214,4.65,80.28,-0.2693,0.0343,0.3036,1322.5852,0.170175,-403.142652,-403.133025,-403.132081,-403.177674,34.446,-1922.5652117451,-1934.2996300451,-1945.561534068,-1788.2933459611 -gdb_119297,COCC1(CCN1)C#N,2.12637,1.33535,0.96902,5.4476,76.77,-0.2459,0.0232,0.2691,1287.2118,0.158901,-419.18099,-419.171539,-419.170595,-419.215797,33.66,-1798.0184804431,-1808.974160074,-1819.643068092,-1669.989074191 -gdb_119298,COCC1(CCO1)C#C,2.13065,1.44305,1.1071,1.8952,77.56,-0.2435,0.0246,0.2681,1194.5584,0.156407,-422.953479,-422.943699,-422.942755,-422.988816,34.919,-1816.1283901831,-1826.878246862,-1837.54715488,-1688.791753867 -gdb_119299,COCC1(CCO1)C#N,2.51307,1.2892,1.01365,3.2708,72.44,-0.2611,0.0019,0.263,1226.4988,0.145981,-439.058977,-439.049359,-439.048415,-439.094719,33.02,-1733.7251633211,-1743.6874962051,-1753.763408218,-1613.020042117 -gdb_119300,COCC1(CNC1)C#N,2.12722,1.30872,0.95389,3.6781,76.8,-0.2439,0.0292,0.2732,1297.4103,0.159153,-419.179911,-419.170465,-419.169521,-419.214725,33.496,-1797.341398232,-1808.300215408,-1818.969123426,-1669.316384543 -gdb_119301,COCC1(COC1)C#C,2.1117,1.29648,0.93985,1.8381,78.12,-0.2523,0.0418,0.2941,1311.7783,0.156589,-422.950918,-422.941156,-422.940212,-422.98611,34.716,-1814.5213396341,-1825.2824914751,-1835.951399493,-1687.093714513 -gdb_119302,COCC1(COC1)C#N,2.16718,1.28719,0.94607,3.719,72.97,-0.2697,0.0211,0.2908,1285.9954,0.146413,-439.057943,-439.048538,-439.047593,-439.092981,32.603,-1733.0763190151,-1743.1723113161,-1753.24759582,-1611.9294314751 -gdb_119303,C#CC1(CCC1)CCO,2.05363,1.20301,0.88953,1.0448,84.73,-0.2541,0.0481,0.3022,1387.2959,0.180762,-387.040698,-387.030711,-387.029766,-387.075706,37.134,-2007.1923305031,-2019.590025816,-2031.444298335,-1866.534305626 -gdb_119304,C1CC(C1)(CCO)C#N,2.09884,1.19621,0.89437,3.2104,79.29,-0.2732,0.0291,0.3023,1362.0641,0.170607,-403.149765,-403.140124,-403.13918,-403.18467,34.973,-1927.0286832621,-1938.7543164361,-1950.016220459,-1792.6833989251 -gdb_119305,OCCC1(CCN1)C#N,1.94447,1.51617,1.07614,4.0978,75.68,-0.2359,0.0261,0.2621,1195.4366,0.159758,-419.191967,-419.182733,-419.181789,-419.226165,33.928,-1804.906646736,-1815.99849582,-1826.667403838,-1676.495087503 -gdb_119306,OCCC1(CCO1)C#C,2.24509,1.18612,0.91221,0.8511,77.56,-0.2536,0.0241,0.2777,1335.4299,0.156684,-422.963618,-422.953751,-422.952807,-422.999068,35.462,-1822.4907039341,-1833.18596733,-1843.854875348,-1695.2249761351 -gdb_119307,OCCC1(CCO1)C#N,2.32204,1.17231,0.91639,3.108,72.33,-0.2728,0.0048,0.2775,1312.0797,0.146369,-439.070086,-439.060556,-439.059612,-439.105354,33.435,-1740.6961608021,-1750.7137144781,-1760.789626491,-1619.693600332 -gdb_119308,C1C(CN1)(CCO)C#N,2.12759,1.19933,0.895,2.4293,75.85,-0.2445,0.0238,0.2683,1338.0986,0.159501,-419.186925,-419.17745,-419.176506,-419.22166,34.038,-1801.742746358,-1812.683365773,-1823.352273791,-1673.668159458 -gdb_119309,C#CC1(COC1)CCO,2.1365,1.17892,0.88155,2.2321,77.19,-0.253,0.037,0.29,1353.1829,0.156968,-422.95832,-422.948527,-422.947583,-422.9935,35.242,-1819.1661612521,-1829.907860314,-1840.576768332,-1691.731006023 -gdb_119310,C1C(CO1)(CCO)C#N,2.18586,1.1725,0.88634,2.3038,72.03,-0.2704,0.0163,0.2867,1328.1703,0.146731,-439.065344,-439.055893,-439.054949,-439.100411,33.133,-1737.7205131241,-1747.7876400111,-1757.863552024,-1616.5918233451 -gdb_119311,CCCC1(CCC1)C=O,2.47137,1.02773,0.85738,2.6302,86.38,-0.245,-0.0193,0.2256,1487.6913,0.204078,-388.298243,-388.287966,-388.287022,-388.334646,37.108,-2168.4615159941,-2182.4543391851,-2195.495231223,-2015.3079044001 -gdb_119312,CCCC1(CCO1)C=O,2.19621,1.20103,0.9173,2.5409,79.16,-0.2434,-0.0323,0.2111,1379.5293,0.180034,-424.223812,-424.213733,-424.212789,-424.259793,35.614,-1985.4221607661,-1997.7614977421,-2009.61639777,-1845.1186784741 -gdb_119313,CCCC1(COC1)C=O,2.35204,1.08025,0.88309,3.1698,79.09,-0.2538,-0.0295,0.2244,1419.9103,0.180333,-424.216696,-424.206671,-424.205727,-424.252758,35.237,-1980.9568067221,-1993.330029184,-2005.1849292121,-1840.704152659 -gdb_119314,CCNC1(COC1)C=O,2.36798,1.18003,0.92334,0.8374,75.9,-0.2295,-0.0333,0.1962,1341.5118,0.169273,-440.25636,-440.246594,-440.24565,-440.291756,34.606,-1857.242152354,-1868.8887193941,-1880.150623417,-1722.948951264 -gdb_119315,CCOC1(CCC1)C=O,2.3682,1.21679,0.95594,2.6607,80.06,-0.2338,-0.0229,0.211,1340.5611,0.180118,-424.219699,-424.209889,-424.208945,-424.254812,35.663,-1982.8412162491,-1995.349353146,-2007.204253174,-1841.9930561451 -gdb_119316,CCOC1(COC1)C=O,2.43806,1.16752,0.93824,2.9144,72.69,-0.2499,-0.0404,0.2095,1321.5474,0.156112,-460.135598,-460.1259,-460.124955,-460.171119,33.866,-1793.7338489911,-1804.534533899,-1815.202814408,-1666.256650659 -gdb_119317,COCC1(CCC1)C=O,2.25682,1.19101,0.91938,3.2022,79.94,-0.2391,-0.018,0.2211,1366.4011,0.180486,-424.213366,-424.203381,-424.202437,-424.24908,35.318,-1978.8672017521,-1991.265524574,-2003.120424602,-1838.396174557 -gdb_119318,COCC1(CCO1)C=O,2.37366,1.21678,0.95388,2.7387,72.81,-0.2391,-0.0246,0.2145,1307.1647,0.156172,-460.134461,-460.124603,-460.123658,-460.17059,33.815,-1793.0203712581,-1803.7206547261,-1814.388935235,-1665.924698398 -gdb_119319,COCC1(COC1)C=O,2.38838,1.16397,0.91334,3.7234,72.62,-0.2511,-0.03,0.2211,1332.2515,0.156652,-460.129411,-460.119545,-460.118601,-460.165713,33.484,-1789.8514508081,-1800.5467142041,-1811.2156222221,-1662.8643370051 -gdb_119320,C1CC(C1)(CCO)C=O,2.38855,1.09557,0.88522,2.5636,78.81,-0.2497,-0.0237,0.226,1388.9062,0.180987,-424.220014,-424.210113,-424.209168,-424.255365,35.83,-1983.0388815841,-1995.489915162,-2007.344187681,-1842.3400686221 -gdb_119321,OCCC1(CCO1)C=O,2.21429,1.20726,0.92037,2.2493,71.91,-0.2467,-0.0357,0.211,1316.9051,0.15659,-460.14317,-460.133276,-460.132332,-460.179076,34.379,-1798.4853471391,-1809.1630402831,-1819.831948301,-1671.2497397721 -gdb_119322,C1C(CO1)(CCO)C=O,2.39051,1.07994,0.88385,2.4324,72.03,-0.2559,-0.0322,0.2237,1355.0923,0.156889,-460.136241,-460.12645,-460.125506,-460.172079,33.96,-1794.1373372781,-1804.879663849,-1815.548571867,-1666.859059299 -gdb_119323,CCCC12C3C4C(C13)N24,4.66068,0.99132,0.95869,1.6686,81.91,-0.211,0.0701,0.2811,1327.8962,0.170304,-365.895848,-365.887618,-365.886674,-365.929185,31.626,-1904.3693332721,-1916.9810091541,-1928.242913177,-1769.2961384951 -gdb_119324,CCCC12C3C4C1N4C23,4.84643,0.95249,0.92123,2.061,81.69,-0.2085,0.0692,0.2777,1362.2051,0.170401,-365.892367,-365.884161,-365.883217,-365.925659,31.518,-1902.184974443,-1914.8117105411,-1926.073614564,-1767.0835417611 -gdb_119325,CCCC12C3C4C3C1C24,4.67489,0.95365,0.92507,0.1965,85.77,-0.2167,0.0859,0.3026,1379.6,0.18186,-349.849429,-349.84109,-349.840145,-349.882769,32.579,-2023.845164345,-2037.2776219991,-2049.131894518,-1882.3964781281 -gdb_119326,CCCC12C3C4C3N1C24,5.23723,0.96859,0.93682,1.6786,81.74,-0.21,0.0708,0.2808,1341.995,0.170489,-365.895095,-365.886919,-365.885975,-365.928265,31.54,-1903.8968189951,-1916.5423803631,-1927.804284386,-1768.7188302151 -gdb_119327,CCOC12C3C4C1N4C23,5.10394,1.03157,1.00458,1.5136,75.14,-0.2099,0.067,0.277,1247.7866,0.146261,-401.808791,-401.800873,-401.799929,-401.841905,30.066,-1713.4070494101,-1724.4367751031,-1734.512687116,-1591.308858226 -gdb_119328,CCOC12C3C4C3C1C24,4.92104,1.03243,1.00784,1.0485,79.24,-0.2148,0.0844,0.2993,1265.6902,0.157705,-385.766981,-385.758917,-385.757973,-385.800187,31.16,-1835.775069464,-1847.602359096,-1858.271267114,-1707.357235141 -gdb_119329,COCC12C3C4C(C13)N24,5.33219,1.02731,0.9944,1.2475,75.27,-0.2134,0.0613,0.2746,1244.4914,0.146449,-401.805068,-401.79701,-401.796066,-401.83851,29.83,-1711.0708334031,-1722.0127078361,-1732.088619849,-1589.178465171 -gdb_119330,COCC12C3C4C1N4C23,5.44623,1.01509,0.98125,2.6252,75.21,-0.2097,0.0646,0.2743,1252.3191,0.146643,-401.802837,-401.794846,-401.793901,-401.83609,29.67,-1709.6708608241,-1720.6547783601,-1730.730062864,-1587.6598933911 -gdb_119331,COCC12C3C4C3C1C24,5.27597,1.01363,0.98071,1.07,79.37,-0.2178,0.0776,0.2955,1273.9201,0.158096,-385.760172,-385.752047,-385.751102,-385.793471,30.73,-1831.5023606831,-1843.291372266,-1853.959652775,-1703.142884697 -gdb_119332,COCC12C3C4C3N1C24,5.04676,1.0099,0.98372,1.1664,75.48,-0.2149,0.0616,0.2765,1264.9931,0.146557,-401.80565,-401.797681,-401.796737,-401.838844,29.77,-1711.4360436411,-1722.4337663751,-1732.509678388,-1589.3880531771 -gdb_119333,OCCC12C3C4C(C13)N24,4.75798,0.98371,0.95411,1.7379,74.27,-0.2153,0.0648,0.2801,1265.9892,0.147027,-401.816154,-401.808188,-401.807244,-401.849244,30.33,-1718.027398177,-1729.027003438,-1739.102915451,-1595.9141467771 -gdb_119334,OCCC12C3C4C1N4C23,4.97571,0.95044,0.92022,1.0491,74.24,-0.2115,0.0658,0.2773,1295.2009,0.146959,-401.812418,-401.804419,-401.803475,-401.845556,30.259,-1715.683024553,-1726.6619220171,-1736.73783403,-1593.5998935851 -gdb_119335,OCCC12C3C4C3C1C24,4.79382,0.95192,0.92418,1.3148,78.3,-0.2198,0.0788,0.2986,1312.5873,0.158466,-385.769556,-385.761433,-385.760489,-385.802712,31.305,-1837.3909051391,-1849.18117174,-1859.850079758,-1708.941695366 -gdb_119336,OCCC12C3C4C3N1C24,5.38075,0.96637,0.93374,1.2843,74.23,-0.2129,0.065,0.278,1277.4172,0.146997,-401.814692,-401.80668,-401.805736,-401.847844,30.319,-1717.109980019,-1728.0807198661,-1738.156631879,-1595.0356341771 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-gdb_119353,CCCC12CC(C)(C1)O2,4.48436,0.8352,0.80886,1.5643,87.46,-0.2267,0.0941,0.3208,1575.8633,0.203887,-388.24759,-388.237847,-388.236903,-388.28228,37.026,-2136.6763026171,-2151.0042156141,-2164.045107652,-1982.4477681061 -gdb_119354,CCCC12CC(O)(C1)C2,4.71528,0.78707,0.7691,1.392,86.86,-0.2544,0.0823,0.3367,1604.3455,0.205125,-388.255006,-388.245484,-388.24454,-388.289492,36.674,-2141.329909361,-2155.7965018471,-2168.837393885,-1986.9733630141 -gdb_119355,CCOC12CC(C)(C1)C2,4.91605,0.84018,0.82478,1.0509,87.95,-0.2436,0.0933,0.3369,1547.0241,0.204651,-388.251295,-388.241741,-388.240796,-388.285966,36.355,-2139.0012234621,-2153.44773566,-2166.488000189,-1984.76076628 -gdb_119356,CCOC12CC(O)(C1)C2,4.99395,0.84448,0.82908,1.1747,80.08,-0.2441,0.0773,0.3214,1481.2953,0.181193,-424.175066,-424.165857,-424.164913,-424.209355,35.142,-1954.8336070521,-1967.7188768581,-1979.573776886,-1813.468379532 -gdb_119357,COCC12CC(C)(C1)C2,4.75042,0.83036,0.80946,0.8532,88.48,-0.2508,0.0902,0.341,1561.2865,0.204777,-388.240206,-388.230601,-388.229657,-388.27488,36.087,-2132.0427761611,-2146.4572854001,-2159.498177438,-1977.804201506 -gdb_119358,COCC12CC(C)(C1)O2,5.15459,0.83723,0.82544,0.9948,80.92,-0.2303,0.0759,0.3063,1509.2658,0.179893,-424.156692,-424.147066,-424.146122,-424.191748,35.301,-1943.3037566861,-1955.9273552391,-1967.782255267,-1802.419828569 -gdb_119359,COCC12CC(O)(C1)C2,4.82204,0.83538,0.81448,2.047,80.69,-0.2535,0.082,0.3355,1493.886,0.181404,-424.166897,-424.157642,-424.156698,-424.20121,34.828,-1949.7074860311,-1962.5638904231,-1974.418790451,-1808.357318727 -gdb_119360,OCCC12CC(O)(C1)C2,4.83999,0.78382,0.76569,1.2101,79.5,-0.2569,0.0771,0.334,1535.1432,0.181759,-424.174823,-424.165534,-424.16459,-424.2091,35.383,-1954.6811223651,-1967.516191451,-1979.371091479,-1813.308364737 -gdb_119361,CCCC12CC(C1)C2=O,3.00899,1.04771,0.9204,2.8222,83.48,-0.2351,0.0155,0.2505,1384.4502,0.18227,-387.070381,-387.061364,-387.06042,-387.104716,33.813,-2025.8186801501,-2038.8250591931,-2050.679959221,-1884.7383417161 -gdb_119362,CCCC12CC(N1)C2=O,3.01349,1.06193,0.92852,3.3198,80.33,-0.2454,0.0015,0.2469,1359.5421,0.170268,-403.09947,-403.090494,-403.08955,-403.133815,33.334,-1895.4681181071,-1907.6110447661,-1918.872948789,-1760.7714287301 -gdb_119363,CCCC12CC(O1)C2=O,3.01253,1.08537,0.93893,2.5515,76.76,-0.2514,-0.0076,0.2438,1331.2244,0.157312,-422.979974,-422.971011,-422.970067,-423.014316,32.934,-1832.7542411381,-1844.0167726701,-1854.685680688,-1704.7932333671 -gdb_119364,CCOC12CC(C1)C2=O,3.05564,1.14396,0.98742,2.29,76.82,-0.2275,0.0092,0.2367,1280.3332,0.158154,-422.990583,-422.981795,-422.980851,-423.024914,32.401,-1839.4114841191,-1850.7838297261,-1861.452737744,-1711.4435737491 -gdb_119365,COCC12CC(C1)C2=O,3.43646,1.01712,0.90165,2.421,77.44,-0.2409,0.0132,0.254,1348.8196,0.158417,-422.981347,-422.972549,-422.971604,-423.015643,32.022,-1833.6158109951,-1844.981881512,-1855.650162021,-1705.62593781 -gdb_119366,COCC12CC(N1)C2=O,2.74157,1.36362,1.09755,2.4459,72.89,-0.2525,-0.0053,0.2473,1146.7638,0.146837,-439.007978,-438.999371,-438.998427,-439.041777,31.454,-1701.7228318301,-1712.3195763131,-1722.395488326,-1579.7984606391 -gdb_119367,COCC12CC(O1)C2=O,3.5759,1.02461,0.91096,2.3858,70.76,-0.2577,-0.0098,0.2479,1309.3231,0.133347,-458.888255,-458.879493,-458.878549,-458.922595,31.158,-1638.8665103181,-1648.4774381621,-1657.9603541701,-1524.0191856291 -gdb_119368,OCCC12CC(C1)C2=O,3.05784,1.05052,0.92033,2.2635,76.13,-0.2383,0.0123,0.2506,1318.1708,0.158826,-422.990214,-422.981398,-422.980454,-423.02441,32.564,-1839.1799332981,-1850.534708653,-1861.203616671,-1711.1273092131 -gdb_119369,OCCC12CC(N1)C2=O,3.06058,1.06294,0.92883,2.3901,72.94,-0.2486,-0.0015,0.2471,1294.0411,0.14684,-439.01945,-439.010679,-439.009735,-439.053652,32.081,-1708.9216150781,-1719.415448085,-1729.491360098,-1587.250130014 -gdb_119370,OCCC12CC(O1)C2=O,3.06062,1.08702,0.93927,1.4351,69.38,-0.2547,-0.0108,0.244,1266.1222,0.13385,-458.899696,-458.890924,-458.88998,-458.933944,31.691,-1646.0458407871,-1655.6504935411,-1665.133409549,-1531.1407852701 -gdb_119371,CC1C2CC1(CCO)C2,3.03024,0.95448,0.84081,1.1661,86.65,-0.2627,0.0809,0.3436,1478.5629,0.205634,-388.24049,-388.230953,-388.230009,-388.275169,36.173,-2132.2209887171,-2146.6781685681,-2159.719060606,-1977.9855516071 -gdb_119372,CC1C2CC1(CCO)O2,3.23853,0.9478,0.84977,1.8404,79.1,-0.2341,0.0777,0.3117,1440.3058,0.181082,-424.157293,-424.147875,-424.146931,-424.191889,35.232,-1943.6808895951,-1956.4350100201,-1968.289910048,-1802.5083073381 -gdb_119373,CC1N2CC1(CCO)C2,3.18655,0.93751,0.83238,1.6368,82.8,-0.2234,0.076,0.2995,1469.0718,0.194038,-404.26561,-404.256151,-404.255207,-404.30036,35.388,-1999.379843453,-2012.9967887531,-2025.444684786,-1851.566333449 -gdb_119374,CCCC12CC(C1)C2C,2.99057,0.95434,0.84173,0.2028,93.97,-0.2763,0.092,0.3683,1545.9932,0.229078,-352.320522,-352.310788,-352.309844,-352.355302,37.426,-2318.775021854,-2334.8863154291,-2349.113199477,-2151.4880250531 -gdb_119375,CCCC12CC(C1)C2O,3.07411,0.9528,0.84661,1.4893,86.33,-0.2465,0.0745,0.3209,1493.7837,0.205481,-388.248255,-388.238799,-388.237855,-388.282821,36.253,-2137.093596102,-2151.6016041821,-2164.64249622,-1982.7872504751 -gdb_119376,CCCC12CC(O1)C2C,3.08368,0.99686,0.87594,1.6386,86.73,-0.2309,0.0918,0.3227,1470.4516,0.204328,-388.239699,-388.230078,-388.229134,-388.274423,36.478,-2131.724629098,-2146.1290981931,-2159.169990231,-1977.5174298931 -gdb_119377,CCCC12CC(O1)C2O,3.185,0.99884,0.88489,1.7042,79.28,-0.2478,0.0821,0.3298,1414.8109,0.181445,-424.169261,-424.160196,-424.159252,-424.203501,34.594,-1951.1909173071,-1964.1665484091,-1976.021448437,-1809.7949418461 -gdb_119378,CCCC12CN(C1)C2C,3.14396,0.93793,0.83383,1.9403,90.04,-0.2201,0.0816,0.3017,1536.6832,0.217516,-368.345758,-368.336106,-368.335161,-368.380595,36.639,-2186.006667634,-2201.280236694,-2214.913497228,-2025.1328128131 -gdb_119379,CCOC12CC(C1)C2C,2.96702,1.06523,0.92046,0.8412,87.28,-0.2451,0.0985,0.3436,1416.9753,0.205097,-388.244527,-388.235047,-388.234103,-388.279203,35.946,-2134.7542425501,-2149.247190414,-2162.288082452,-1980.516922913 -gdb_119380,CCOC12CC(C1)C2O,3.09714,1.06998,0.93266,1.5013,80.05,-0.2457,0.0818,0.3275,1360.2638,0.181581,-424.170995,-424.161833,-424.160888,-424.205298,34.701,-1952.2790179131,-1965.193780642,-1977.048053161,-1810.9225755191 -gdb_119381,CCOC12CN(C1)C2C,3.11504,1.04489,0.9109,1.6816,83.71,-0.238,0.0835,0.3215,1408.0587,0.193567,-404.272093,-404.262711,-404.261766,-404.306784,35.116,-2003.4479843,-2017.113247793,-2029.560516317,-1855.597451265 -gdb_119382,COCC12CC(C1)C2C,3.09365,1.01198,0.89047,1.0831,87.74,-0.2514,0.0902,0.3416,1443.6606,0.20529,-388.232262,-388.222765,-388.221821,-388.266947,35.615,-2127.057844665,-2141.5401248761,-2154.581016914,-1972.826172609 -gdb_119383,COCC12CC(C1)C2O,3.17667,1.01122,0.8963,0.9664,80.14,-0.2526,0.0743,0.3269,1391.1758,0.181705,-424.160108,-424.150897,-424.149953,-424.194571,34.425,-1945.4473274301,-1958.3313422181,-1970.186242246,-1804.1912864761 -gdb_119384,COCC12CC(N1)C2O,3.28674,1.0367,0.91926,1.9548,76.73,-0.2457,0.08,0.3256,1347.3535,0.170867,-440.201434,-440.192622,-440.191678,-440.235488,33.058,-1822.7755930201,-1835.020803646,-1846.282707669,-1687.640274852 -gdb_119385,COCC12CC(O1)C2C,2.89757,1.09909,0.95549,1.2918,80.03,-0.2346,0.0723,0.3069,1347.3712,0.180576,-424.148642,-424.139251,-424.138306,-424.183376,34.648,-1938.2523092361,-1951.023372404,-1962.877644923,-1797.166323221 -gdb_119386,COCC12CC(O1)C2O,3.05949,1.08601,0.95832,1.4954,72.73,-0.2517,0.0638,0.3155,1303.4628,0.157525,-460.077924,-460.069036,-460.068092,-460.112265,32.848,-1757.5428949251,-1768.8518621231,-1779.520770141,-1629.3252359731 -gdb_119387,COCC12CN(C1)C2C,3.25485,0.99454,0.88231,2.6117,83.81,-0.2223,0.0826,0.3049,1433.5686,0.193664,-404.257116,-404.24768,-404.246735,-404.291913,34.867,-1994.049782007,-2007.681160014,-2020.128428538,-1846.2657649261 -gdb_119388,OCCC12CC(C1)C2O,3.11839,0.95233,0.84541,2.6721,79.06,-0.2497,0.0729,0.3226,1426.6776,0.182023,-424.168052,-424.158793,-424.157849,-424.202514,34.999,-1950.4322589261,-1963.2861532821,-1975.14105331,-1809.175590463 -gdb_119389,OCCC12CC(O1)C2O,3.23875,0.99101,0.87886,0.8045,71.79,-0.2509,0.0743,0.3252,1353.634,0.158124,-460.089199,-460.080383,-460.079438,-460.123232,33.313,-1764.6180589001,-1775.972206746,-1786.640487255,-1636.207127176 -gdb_119390,CCCC12CC(C1)C=C2,3.93476,0.95587,0.91301,0.1801,90.41,-0.2208,0.0179,0.2387,1426.1032,0.206618,-351.130936,-351.122238,-351.121294,-351.164488,34.514,-2200.1507204941,-2215.1350079051,-2228.175899943,-2045.4641044131 -gdb_119391,CCCC12CC(O1)C=C2,4.01319,1.00014,0.95239,1.5461,82.82,-0.2315,0.0034,0.2349,1354.7025,0.182299,-387.051265,-387.042739,-387.041795,-387.084725,33.276,-2013.8232181061,-2027.1377040681,-2038.992604096,-1872.1938092971 -gdb_119392,CCOC12CC(C1)C=C2,4.08066,1.04144,0.99106,0.9298,83.68,-0.2264,0.0141,0.2405,1310.6791,0.182626,-387.052689,-387.044289,-387.043345,-387.08599,33.018,-2014.716790922,-2028.110343018,-2039.965243046,-1872.987608182 -gdb_119393,COCC12CC(C1)C=C2,4.02001,1.02726,0.97216,1.0508,84.15,-0.2213,0.0192,0.2406,1322.0007,0.182855,-387.043708,-387.035253,-387.034308,-387.077168,32.68,-2009.081132593,-2022.4401716941,-2034.294444213,-1867.451723784 -gdb_119394,COCC12CC(O1)C=C2,4.18038,1.04674,0.9848,1.1414,76.15,-0.233,0.0043,0.2372,1274.317,0.158495,-422.961311,-422.952978,-422.952034,-422.994901,31.464,-1821.0430406711,-1832.700902873,-1843.3698108911,-1692.6101461321 -gdb_119395,OCCC12CC(C1)C=C2,4.01483,0.95486,0.91269,1.2678,83.06,-0.2233,0.0153,0.2386,1359.0846,0.183248,-387.050907,-387.04244,-387.041496,-387.08425,33.224,-2013.598569884,-2026.9500788771,-2038.804978905,-1871.8957425221 -gdb_119396,OCCC12CC(O1)C=C2,4.07974,0.99588,0.94695,1.9473,75.19,-0.2364,-0.0013,0.2352,1292.6804,0.15902,-422.971456,-422.963181,-422.962237,-423.004713,31.986,-1827.4091194761,-1839.1033772001,-1849.772285218,-1698.76726444 -gdb_119397,CCCC12CC(C1)CC2,3.76662,0.92167,0.88058,0.0787,92.65,-0.2807,0.0847,0.3654,1496.7972,0.230992,-352.361714,-352.352703,-352.351759,-352.395657,35.672,-2344.6233725821,-2361.1883551641,-2375.415239212,-2176.8111507481 -gdb_119398,CCCC12CC(C1)CO2,3.86001,0.96771,0.92323,1.3909,85.88,-0.2331,0.0872,0.3204,1418.2694,0.206755,-388.28245,-388.2737,-388.272756,-388.316112,34.3,-2158.551266357,-2173.5022957911,-2186.543187829,-2003.677652594 -gdb_119399,CCCC12CC(C1)OC2,3.90356,0.92617,0.88685,1.7962,85.26,-0.234,0.0792,0.3132,1447.6296,0.20682,-388.277766,-388.268986,-388.268042,-388.311572,34.265,-2155.6120142011,-2170.5442183651,-2183.585110403,-2000.8287617341 -gdb_119400,CCCC12CC(CC1)O2,3.84235,0.96288,0.9187,1.451,85.42,-0.2395,0.0856,0.3251,1424.3977,0.206761,-388.2862,-388.277351,-388.276407,-388.320023,34.477,-2160.9044251071,-2175.7933311501,-2188.834223188,-2006.1318402931 -gdb_119401,CCOC12CC(C1)CC2,3.8972,1.00409,0.95419,0.9664,85.97,-0.2395,0.0884,0.3279,1378.3398,0.2071,-388.283536,-388.274814,-388.27387,-388.317293,34.154,-2159.2327411311,-2174.201340817,-2187.242232855,-2004.418740723 -gdb_119402,CCOC12CC(C1)OC2,4.04103,1.00818,0.96203,1.572,78.64,-0.239,0.0791,0.3181,1330.3908,0.182772,-424.197587,-424.189055,-424.188111,-424.231342,32.81,-1968.9657372411,-1982.2758306401,-1994.130730668,-1827.265419915 -gdb_119403,COCC12CC(C1)CC2,3.83535,0.99095,0.94068,0.9448,86.42,-0.2505,0.0864,0.337,1386.7099,0.207292,-388.275112,-388.266382,-388.265438,-388.308788,33.823,-2153.946605315,-2168.9101849291,-2181.951076967,-1999.081776678 -gdb_119404,COCC12CC(C1)CO2,4.15584,1.01569,0.94914,0.6861,79.37,-0.2356,0.0862,0.3218,1333.4648,0.182901,-424.193686,-424.185129,-424.184185,-424.227368,32.531,-1966.5178246321,-1979.8122303061,-1991.667130334,-1824.771699149 -gdb_119405,COCC12CC(C1)OC2,3.97596,0.99765,0.94805,2.532,79.07,-0.2341,0.0796,0.3136,1337.8891,0.183089,-424.190748,-424.18223,-424.181286,-424.224345,32.435,-1964.6742031901,-1977.9930817151,-1989.847981743,-1822.8747394421 -gdb_119406,COCC12CC(CC1)O2,4.00728,1.00694,0.95349,0.9971,78.82,-0.2429,0.0764,0.3193,1339.1394,0.182947,-424.197072,-424.188441,-424.187496,-424.230923,32.651,-1968.6425701061,-1981.8905401141,-1993.744812633,-1827.002493644 -gdb_119407,OCCC12CC(C1)CC2,3.84174,0.91968,0.87838,1.3192,85.3,-0.2615,0.0809,0.3425,1430.1045,0.207625,-388.281615,-388.272824,-388.27188,-388.315364,34.395,-2158.027296342,-2172.952597907,-2185.993489945,-2003.208275862 -gdb_119408,OCCC12CC(C1)CO2,3.94114,0.96706,0.92094,1.6628,78.48,-0.2359,0.0825,0.3185,1352.1305,0.183277,-424.202474,-424.193892,-424.192947,-424.236123,33.077,-1972.0323737241,-1985.311091673,-1997.165364192,-1830.2655404441 -gdb_119409,OCCC12CC(C1)OC2,3.98407,0.92417,0.88471,1.479,77.99,-0.2363,0.0754,0.3117,1380.8659,0.183407,-424.197559,-424.188987,-424.188043,-424.231214,32.997,-1968.9481669891,-1982.233160028,-1994.088060056,-1827.1850987631 -gdb_119410,OCCC12CC(CC1)O2,3.90492,0.95755,0.91207,1.9287,77.79,-0.2446,0.0798,0.3245,1362.3305,0.183458,-424.206358,-424.197757,-424.196813,-424.239997,33.195,-1974.4696186801,-1987.7364139581,-1999.591313986,-1832.6965103101 -gdb_119411,CC12CC1(CCO)CC2,3.07584,0.92079,0.8222,1.0676,86.78,-0.2376,0.0816,0.3192,1511.9286,0.204812,-388.266707,-388.256728,-388.255784,-388.301749,37.341,-2148.6723921701,-2162.8522130431,-2175.893105081,-1994.664740827 -gdb_119412,CC12CC1(CCO)CO2,3.32827,0.89731,0.8192,1.8478,79.37,-0.2262,0.0764,0.3026,1479.4859,0.180719,-424.183996,-424.174266,-424.173322,-424.218911,35.854,-1960.437262422,-1972.9956000391,-1984.850500067,-1819.4648555361 -gdb_119413,CC12CC1(CCO)OC2,3.23131,0.93347,0.8432,1.145,79.63,-0.2266,0.0787,0.3053,1457.4821,0.180669,-424.184317,-424.174545,-424.173601,-424.219314,35.912,-1960.6386928111,-1973.1706750501,-1985.0255750781,-1819.7177416631 -gdb_119414,CC12CCC1(CCO)N2,3.15268,0.9371,0.82679,0.5805,83.35,-0.2163,0.0755,0.2917,1481.9559,0.193368,-404.308726,-404.298886,-404.297942,-404.343668,36.653,-2026.4355214971,-2039.8133858681,-2052.261281901,-1878.7424932211 -gdb_119415,CC12CCC1(CCO)O2,3.21806,0.94931,0.83113,0.9802,79.57,-0.2398,0.0788,0.3186,1459.7101,0.180369,-424.197012,-424.187187,-424.186243,-424.232071,36.146,-1968.6049195661,-1981.1036438281,-1992.958543856,-1827.7228739761 -gdb_119416,CCCC12CC1(C)CC2,3.03636,0.92055,0.82201,0.2543,94.19,-0.234,0.0861,0.3201,1580.9373,0.228204,-352.346477,-352.336288,-352.335344,-352.381677,38.607,-2335.062017949,-2350.8877949291,-2365.114678977,-2168.0385749281 -gdb_119417,CCCC12CC1(C)CO2,3.19234,0.93291,0.84398,1.6299,87.11,-0.2237,0.0848,0.3085,1525.2229,0.204083,-388.264308,-388.254333,-388.253389,-388.299458,37.164,-2147.1669980791,-2161.3493289881,-2174.390221026,-1993.2271177081 -gdb_119418,CCCC12CC1(C)OC2,3.2829,0.89735,0.81929,1.8035,86.68,-0.2232,0.0796,0.3028,1549.1528,0.204101,-388.263906,-388.253946,-388.253002,-388.299052,37.137,-2146.9147394611,-2161.1064830051,-2174.147375043,-1992.9723490541 -gdb_119419,CCCC12CC1(O)CC2,3.11303,0.92408,0.82813,1.0674,86.85,-0.2375,0.0819,0.3194,1527.9671,0.204659,-388.269614,-388.259726,-388.258782,-388.304575,37.417,-2150.4965608331,-2164.7334850251,-2177.774377063,-1996.4380812611 -gdb_119420,CCCC12CC1(O)CO2,3.27773,0.93322,0.84628,1.9345,79.95,-0.2256,0.0732,0.2988,1475.0747,0.180568,-424.185515,-424.175874,-424.174929,-424.220361,35.931,-1961.3904485931,-1974.0046345111,-1985.8589070301,-1820.3747435861 -gdb_119421,CCCC12CCC1(C)O2,3.17555,0.94935,0.83033,1.7023,86.99,-0.2364,0.0878,0.3242,1528.4494,0.203761,-388.277069,-388.267019,-388.266075,-388.312337,37.419,-2155.174640428,-2169.3099081621,-2182.3508002,-2001.3088061191 -gdb_119422,CCOC12CC1(C)CC2,3.0139,1.0275,0.90418,0.689,87.64,-0.2371,0.0958,0.333,1445.1806,0.204075,-388.265586,-388.255632,-388.254688,-388.300699,37.164,-2147.968954581,-2162.164463179,-2175.205355217,-1994.005856377 -gdb_119423,CCOC12CC1(C)OC2,3.25354,0.99761,0.89945,1.9679,80.31,-0.2264,0.0798,0.3062,1415.5858,0.1799,-424.180871,-424.171136,-424.170192,-424.215903,35.735,-1958.4762967971,-1971.0314968691,-1982.886396897,-1817.5773084641 -gdb_119424,CCOC12CC1(O)CC2,3.17521,1.00623,0.89363,1.8567,80.33,-0.2212,0.0786,0.2998,1411.3475,0.180086,-424.185652,-424.175785,-424.17484,-424.22092,36.201,-1961.4764173261,-1973.9487862101,-1985.803058729,-1820.7255211171 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-gdb_119465,CCCC12CC1C(C)O2,4.23659,0.83185,0.77783,1.3727,86.98,-0.2267,0.0867,0.3135,1611.0101,0.204345,-388.265662,-388.255865,-388.254921,-388.300528,36.869,-2148.0166452651,-2162.3106727761,-2175.351564814,-1993.8985523381 -gdb_119466,CCCC12CC1C(O)C2,4.6508,0.76979,0.73385,1.4413,86.66,-0.2435,0.0777,0.3212,1653.8159,0.205054,-388.268371,-388.258594,-388.25765,-388.303261,36.966,-2149.7165671461,-2164.0231448371,-2177.064036875,-1995.6135344351 -gdb_119467,CCOC12CC1C(C)C2,4.77758,0.8277,0.78776,0.7713,87.19,-0.238,0.0929,0.3309,1589.5012,0.204291,-388.261035,-388.251205,-388.250261,-388.296072,36.864,-2145.113161122,-2159.3864808361,-2172.427372874,-1991.102372234 -gdb_119468,CCOC12CC1C(O)C2,4.91764,0.83196,0.79224,1.5768,79.98,-0.2377,0.0759,0.3136,1523.0444,0.180814,-424.186257,-424.176707,-424.175763,-424.221122,35.56,-1961.8560602711,-1974.5273495081,-1986.382249536,-1820.852277935 -gdb_119469,CCOC12CC1N(C)C2,4.97819,0.84181,0.79914,1.63,84.28,-0.2032,0.0925,0.2958,1549.6755,0.192363,-404.290479,-404.280763,-404.279819,-404.32544,35.998,-2014.9853647741,-2028.441040261,-2040.888936294,-1867.3042591691 -gdb_119470,COCC12CC(C)C1N2,4.13654,0.87569,0.80573,0.8698,83.79,-0.2463,0.0827,0.3289,1535.4802,0.193438,-404.299691,-404.290031,-404.289087,-404.334577,35.565,-2020.7659776821,-2034.2567936731,-2046.704689706,-1873.0378089021 -gdb_119471,COCC12CC(C)C1O2,4.46801,0.86186,0.79924,1.4621,80.17,-0.2481,0.0788,0.3268,1529.1163,0.180404,-424.180872,-424.171234,-424.17029,-424.215839,35.073,-1958.4769243061,-1971.0929927511,-1982.947892779,-1817.537147888 -gdb_119472,COCC12CC(O)C1N2,4.33354,0.87816,0.81129,2.1408,76.43,-0.247,0.0689,0.3159,1468.1981,0.170067,-440.225322,-440.21595,-440.215006,-440.260012,34.211,-1837.7655280121,-1849.6593335981,-1860.921237621,-1703.029305568 -gdb_119473,COCC12CC(O)C1O2,4.63711,0.86313,0.80249,2.5846,72.46,-0.249,0.0713,0.3203,1464.1456,0.157269,-460.10668,-460.09748,-460.096536,-460.141349,33.448,-1775.5875437291,-1786.7007281191,-1797.3696361371,-1647.5757077291 -gdb_119474,COCC12CC1C(C)C2,4.79948,0.82688,0.78353,1.132,87.51,-0.2398,0.0874,0.3273,1585.0415,0.204728,-388.25505,-388.245226,-388.244282,-388.289999,36.45,-2141.357519757,-2155.6346045251,-2168.675496563,-1987.291510077 -gdb_119475,COCC12CC1C(C)O2,5.0909,0.84996,0.80205,1.1669,80.21,-0.2288,0.0767,0.3055,1520.7995,0.180444,-424.175776,-424.166163,-424.165219,-424.210683,35.111,-1955.2791384421,-1967.9108946121,-1979.76579464,-1814.3017114841 -gdb_119476,COCC12CC1C(O)C2,4.01491,0.88981,0.8158,1.4625,80.26,-0.2471,0.0764,0.3235,1480.6453,0.181326,-424.181613,-424.172108,-424.171163,-424.216293,35.137,-1958.9419084751,-1971.6414356171,-1983.495708136,-1817.822036974 -gdb_119477,COCC12CN1C(C)C2,4.90862,0.82139,0.78071,0.9447,83.73,-0.2286,0.0759,0.3045,1573.6805,0.193039,-404.294206,-404.284483,-404.283539,-404.329294,35.672,-2017.324090817,-2030.7753737411,-2043.223269774,-1869.7226788551 -gdb_119478,OCCC12CC(O)C1N2,4.91993,0.77231,0.74056,1.9524,75.48,-0.2456,0.0655,0.3112,1553.5968,0.170595,-440.23366,-440.224305,-440.223361,-440.268295,34.692,-1842.9976980541,-1854.9021712931,-1866.164075316,-1708.2269626151 -gdb_119479,OCCC12CC(O)C1O2,4.99574,0.78177,0.75529,1.6513,71.52,-0.2505,0.0711,0.3216,1519.8656,0.157801,-460.116549,-460.10739,-460.106446,-460.151052,33.928,-1781.7804300501,-1792.919342309,-1803.588250327,-1653.664427556 -gdb_119480,OCCC12CC1C(O)C2,4.77833,0.76569,0.73111,1.7528,79.23,-0.2466,0.0751,0.3216,1584.0326,0.181645,-424.188485,-424.17892,-424.177976,-424.223215,35.702,-1963.2541503231,-1975.9160269251,-1987.770926953,-1822.1656542721 -gdb_119481,CCCC12CC1C1CC21,3.75931,0.93243,0.86346,0.3253,89.46,-0.2029,0.086,0.2888,1480.1998,0.20551,-351.091484,-351.082476,-351.081531,-351.125449,35.35,-2175.394235426,-2190.1839950471,-2203.224259576,-2020.9667805621 -gdb_119482,CCCC12CC1C1CN21,3.67894,0.98477,0.90068,1.2807,86.28,-0.216,0.0741,0.29,1416.9691,0.193837,-367.132734,-367.123855,-367.122911,-367.166647,34.462,-2052.6748103321,-2066.6563383611,-2079.104234394,-1904.5920989671 -gdb_119483,CCCC12CC1C1NC21,3.88466,0.93013,0.86605,1.6088,86.15,-0.2024,0.0804,0.2828,1456.3009,0.194015,-367.131547,-367.122689,-367.121745,-367.165429,34.537,-2051.9299571491,-2065.9246628671,-2078.3725589,-1903.8277930051 -gdb_119484,CCCC12CC1C1OC21,3.95784,0.929,0.86684,1.8976,82.04,-0.225,0.0656,0.2906,1435.8363,0.181365,-387.016607,-387.007851,-387.006906,-387.050443,33.752,-1992.0750111841,-2005.2451700761,-2017.099442595,-1850.681545759 -gdb_119485,CCCC12CC1N1CC21,3.93726,0.92506,0.86171,1.6964,85.91,-0.2161,0.0716,0.2877,1461.8999,0.193892,-367.12992,-367.121051,-367.120106,-367.163818,34.388,-2050.9090000061,-2064.8968031251,-2077.344071649,-1902.8168760061 -gdb_119486,CCCC12CN1C1CC21,3.70012,1.01315,0.9229,1.4559,85.64,-0.2151,0.0769,0.292,1390.5093,0.193948,-367.131486,-367.122656,-367.121711,-367.165252,34.43,-2051.8916791,-2065.9039550701,-2078.351223594,-1903.7167239121 -gdb_119487,CCCC12NC1C1CC21,3.76326,0.96689,0.88637,1.8453,85.91,-0.201,0.0831,0.284,1431.274,0.19405,-367.133206,-367.124348,-367.123404,-367.167115,34.535,-2052.97099458,-2066.9657002981,-2079.413596331,-1904.8857731791 -gdb_119488,CCCC12NC1C1NC21,4.02862,0.93588,0.87368,2.8543,82.91,-0.1967,0.0725,0.2692,1430.5877,0.182149,-383.163362,-383.15459,-383.153646,-383.197232,33.881,-1923.28998464,-1936.449475879,-1948.304375907,-1781.557664355 -gdb_119489,CCCC12NC1C1OC21,4.11036,0.93454,0.8743,3.3839,78.78,-0.2163,0.0585,0.2749,1410.3422,0.169543,-403.048263,-403.039604,-403.03866,-403.082074,33.067,-1863.3352647441,-1875.6771117561,-1886.939015779,-1728.303485561 -gdb_119490,CCCC12OC1C1CC21,3.90777,0.95722,0.88433,1.9811,81.99,-0.2254,0.0689,0.2944,1421.528,0.181348,-387.020732,-387.011963,-387.011019,-387.05462,33.826,-1994.6634858091,-2007.825487084,-2019.680387112,-1853.302650852 -gdb_119491,CCCC12OC1C1NC21,3.94879,0.95997,0.88457,3.3924,78.67,-0.2184,0.061,0.2793,1398.9909,0.169495,-403.050053,-403.041369,-403.040425,-403.083935,33.155,-1864.4585058541,-1876.784665141,-1888.046569164,-1729.47127981 -gdb_119492,CCCC12OC1C1OC21,4.21809,0.94583,0.88497,3.1663,75.05,-0.2463,0.0454,0.2917,1384.4361,0.156884,-422.934322,-422.925762,-422.924818,-422.968087,32.336,-1804.1072002701,-1815.6226179291,-1826.2915259471,-1675.7841198061 -gdb_119493,CCOC12CC1C1CC21,3.96003,1.0092,0.93584,0.8013,82.85,-0.2079,0.0871,0.295,1363.0795,0.181305,-387.00894,-387.000189,-386.999245,-387.042712,33.94,-1987.263899681,-2000.437196118,-2012.292096146,-1845.83027368 -gdb_119494,CCOC12CC1C1NC21,4.11332,1.00426,0.9379,1.2175,79.54,-0.2074,0.0789,0.2863,1340.7523,0.169748,-403.048528,-403.039924,-403.038979,-403.082218,33.157,-1863.501554629,-1875.877914636,-1887.13919115,-1728.393846857 -gdb_119495,CCOC12CC1C1OC21,4.18837,1.00287,0.93853,1.2515,75.45,-0.23,0.0638,0.2938,1320.859,0.157103,-422.932941,-422.924439,-422.923494,-422.966605,32.371,-1803.2406103411,-1814.792423522,-1825.460704031,-1674.854151468 -gdb_119496,CCOC12CC1N1CC21,4.16446,1.00021,0.93355,2.3808,79.44,-0.2191,0.0709,0.29,1345.4662,0.169681,-403.046503,-403.037884,-403.036939,-403.080285,32.961,-1862.230848904,-1874.5977962761,-1885.85907279,-1727.18087196 -gdb_119497,COCC12CC1C1CC21,4.6703,0.95495,0.90087,1.2317,83.05,-0.2037,0.0853,0.2889,1384.6246,0.181741,-387.003521,-386.994749,-386.993805,-387.037287,33.531,-1983.86342841,-1997.023547158,-2008.878447186,-1842.4260373551 -gdb_119498,COCC12CC1C1CN21,3.19183,1.25124,1.07382,1.5557,78.64,-0.2202,0.0587,0.2789,1192.4944,0.17021,-403.04262,-403.033992,-403.033048,-403.076592,32.632,-1859.7942314571,-1872.1555312481,-1883.417435271,-1724.8634812231 -gdb_119499,COCC12CC1C1NC21,3.71376,1.05967,0.95639,1.3676,79.76,-0.2044,0.0778,0.2822,1310.4491,0.17026,-403.044641,-403.036061,-403.035117,-403.07826,32.701,-1861.0624271461,-1873.4538473691,-1884.715751392,-1725.9101662351 -gdb_119500,COCC12CC1C1OC21,3.77583,1.05903,0.95869,2.2308,75.6,-0.2288,0.0637,0.2925,1289.3539,0.157561,-422.929535,-422.921048,-422.920104,-422.963142,31.935,-1801.1033146871,-1812.664540503,-1823.333448521,-1672.681087801 -gdb_119501,COCC12CC1N1CC21,4.06395,0.97923,0.90857,1.5205,79.81,-0.2215,0.0658,0.2873,1364.7202,0.170167,-403.041838,-403.033226,-403.032282,-403.075606,32.531,-1859.3035194191,-1871.6748593541,-1882.936763377,-1724.2447573491 -gdb_119502,COCC12CN1C1CC21,3.70682,1.09507,0.97476,1.7672,79.55,-0.2175,0.0717,0.2893,1293.9895,0.169939,-403.043498,-403.034886,-403.033942,-403.077131,32.694,-1860.3451843591,-1872.716524294,-1883.978428317,-1725.2017085741 -gdb_119503,COCC12NC1C1CC21,4.13859,1.05967,1.03964,2.4594,78.41,-0.2029,0.0735,0.2763,1249.0424,0.170612,-403.044182,-403.03564,-403.034696,-403.077665,32.648,-1860.774400515,-1873.18966608,-1884.451570103,-1725.5367983801 -gdb_119504,COCC12NC1C1NC21,5.0385,0.95965,0.90939,3.5804,76.36,-0.1962,0.0694,0.2656,1336.2641,0.158623,-419.075733,-419.06725,-419.066305,-419.109208,31.982,-1731.9687656301,-1743.531873973,-1754.200154482,-1603.10351739 -gdb_119505,COCC12NC1C1OC21,5.11279,0.95899,0.90922,4.0339,72.23,-0.2155,0.0578,0.2733,1315.1395,0.145986,-438.96053,-438.952154,-438.95121,-438.993967,31.173,-1671.9487847981,-1682.69048386,-1692.766395873,-1549.797255349 -gdb_119506,COCC12OC1C1CC21,3.93191,1.03278,0.94078,1.5632,75.75,-0.2277,0.0621,0.2898,1316.4159,0.157477,-422.931455,-422.922906,-422.921962,-422.96527,32.046,-1802.3081319671,-1813.8304522251,-1824.499360243,-1674.016426953 -gdb_119507,COCC12OC1C1NC21,3.96588,1.03844,0.94214,2.8478,72.42,-0.2198,0.0556,0.2754,1293.0149,0.145681,-438.961057,-438.952612,-438.951668,-438.994812,31.351,-1672.2794820411,-1682.977882982,-1693.053794995,-1550.3275004541 -gdb_119508,COCC12OC1C1OC21,4.02782,1.03911,0.94407,3.2161,68.32,-0.2502,0.0419,0.2921,1271.9365,0.133046,-458.844213,-458.835874,-458.83493,-458.877942,30.536,-1611.2297589401,-1621.106123091,-1630.589039099,-1495.999026252 -gdb_119509,OCCC12CC1C1CC21,3.84168,0.92939,0.86238,1.1272,81.99,-0.2059,0.078,0.2839,1413.26,0.182153,-387.011592,-387.002816,-387.001871,-387.045322,34.067,-1988.9280535491,-2002.0856622611,-2013.93993478,-1847.46807217 -gdb_119510,OCCC12CC1C1CN21,3.74657,0.97588,0.89501,1.8623,78.6,-0.219,0.0676,0.2867,1355.8244,0.17064,-403.053153,-403.04456,-403.043616,-403.08677,33.134,-1866.4037837541,-1878.7870463601,-1890.048950383,-1731.2502678251 -gdb_119511,OCCC12CC1C1NC21,3.97391,0.9268,0.86498,1.2653,78.69,-0.2052,0.0747,0.2799,1389.2323,0.170634,-403.051757,-403.043125,-403.042181,-403.085417,33.26,-1865.5277811901,-1877.8865709451,-1889.148474968,-1730.4012481481 -gdb_119512,OCCC12CC1C1OC21,4.05183,0.92543,0.86564,0.8911,74.61,-0.2283,0.0614,0.2897,1368.8499,0.157955,-422.936727,-422.928192,-422.927248,-422.970367,32.481,-1805.6163594151,-1817.1474647991,-1827.816372817,-1677.2148403261 -gdb_119513,OCCC12CC1N1CC21,4.03389,0.92116,0.86019,2.5148,78.5,-0.2189,0.0671,0.286,1395.2215,0.170467,-403.049885,-403.04123,-403.040286,-403.083607,33.121,-1864.3530843421,-1876.6974413901,-1887.959345413,-1729.265456858 -gdb_119514,OCCC12CN1C1CC21,3.78411,1.01043,0.92272,1.7084,78.23,-0.2181,0.073,0.2911,1325.189,0.17048,-403.051388,-403.042735,-403.041791,-403.085096,33.193,-1865.296230369,-1877.641842435,-1888.903746458,-1730.1998177591 -gdb_119515,OCCC12NC1C1CC21,3.84857,0.96504,0.88602,2.4156,78.52,-0.2038,0.0733,0.2771,1363.971,0.170643,-403.05303,-403.044385,-403.043441,-403.086784,33.255,-1866.326600147,-1878.677232285,-1889.939136308,-1731.259052951 -gdb_119516,OCCC12NC1C1NC21,4.11829,0.93356,0.87309,1.794,75.47,-0.1995,0.0678,0.2673,1363.0904,0.158773,-419.083528,-419.074991,-419.074047,-419.11715,32.6,-1736.860198285,-1748.3894211421,-1759.05832916,-1608.087193868 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-gdb_119585,OCCC12CC1CC2O,2.91874,1.01332,0.87286,1.4078,79.01,-0.2477,0.0722,0.32,1396.0961,0.181707,-424.189336,-424.179766,-424.178822,-424.224046,35.716,-1963.7881604821,-1976.446899539,-1988.301799567,-1822.687114251 -gdb_119586,OCCC12CN1CC2O,2.93095,1.02093,0.87513,2.6876,75.33,-0.2329,0.0591,0.2919,1375.0265,0.170033,-440.226927,-440.217462,-440.216518,-440.261673,34.853,-1838.772679957,-1850.6081272061,-1861.870031229,-1704.0715980171 -gdb_119587,OCCC12NC1CC2O,3.05466,1.01917,0.8869,1.4708,75.08,-0.2345,0.0696,0.3041,1361.2843,0.170789,-440.233249,-440.224038,-440.223094,-440.267648,34.473,-1842.739791855,-1854.7346263901,-1865.996530413,-1707.8209642921 -gdb_119588,OCCC12OC1CC2O,3.12194,1.02967,0.89236,0.5711,71.39,-0.2491,0.0727,0.3217,1339.0802,0.157787,-460.11734,-460.108139,-460.107195,-460.151869,33.921,-1782.2767896691,-1793.38934655,-1804.058254568,-1654.177102409 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-gdb_119593,CCOC12CC1CC=C2,4.08823,0.99468,0.90852,0.8691,84.74,-0.2265,0.0208,0.2472,1385.4815,0.182163,-387.081337,-387.072509,-387.071565,-387.115264,33.773,-2032.6936687541,-2045.8186469981,-2057.673547026,-1891.357306648 -gdb_119594,COCC12CC1CC=C2,4.03183,0.99717,0.92052,0.9657,84.88,-0.2235,0.0233,0.2469,1367.3407,0.182761,-387.076749,-387.067963,-387.067019,-387.110474,33.322,-2029.8146574621,-2042.965991084,-2054.820891112,-1888.351538538 -gdb_119595,COCC12CC1OC=N2,3.81487,1.16012,1.0239,0.9752,71.65,-0.2438,0.0113,0.2552,1186.8152,0.147626,-439.063428,-439.05509,-439.054146,-439.097271,30.635,-1736.5182058801,-1747.283750284,-1757.359662297,-1614.6214450851 -gdb_119596,COCC12CN1CC=C2,4.09357,1.00166,0.90537,0.6511,81.38,-0.2192,0.0145,0.2337,1360.8481,0.170946,-403.113507,-403.104836,-403.103892,-403.147321,32.436,-1904.2764619401,-1916.6107788441,-1927.872682867,-1769.246565284 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-gdb_119633,OCCC12COCC1N2,4.20775,0.89189,0.82225,1.4645,74.58,-0.2456,0.0775,0.3232,1425.855,0.172187,-440.257653,-440.248906,-440.247962,-440.291582,32.661,-1858.0535214911,-1870.3395202021,-1881.601424225,-1722.839764698 -gdb_119634,OCCC12COCC1O2,4.34033,0.90109,0.82978,1.239,71.42,-0.2539,0.0729,0.3268,1403.1121,0.158736,-460.138177,-460.129335,-460.12839,-460.172377,32.266,-1795.3521947021,-1806.6900273141,-1817.3583078231,-1667.0460569811 -gdb_119635,CCCC12CC3C(C1)C23,4.23972,0.94757,0.90915,0.2551,89.18,-0.2414,0.0832,0.3246,1422.1789,0.206422,-351.114459,-351.105789,-351.104845,-351.148074,34.145,-2189.8112547011,-2204.8131123641,-2217.854004402,-2035.1641716871 -gdb_119636,CCCC12CC3C(C1)N23,4.29637,0.96367,0.92169,1.7,85.41,-0.238,0.0752,0.3132,1390.095,0.194983,-367.167042,-367.158458,-367.157513,-367.200731,33.192,-2074.203389104,-2088.3700322881,-2100.817300812,-1925.9801157231 -gdb_119637,CCCC12CC3C(O1)C23,4.42172,0.98168,0.94392,1.4773,81.92,-0.2261,0.0783,0.3044,1356.1281,0.18221,-387.032088,-387.023656,-387.022712,-387.065463,32.802,-2001.7894780131,-2015.1629498211,-2027.017849849,-1860.1067309391 -gdb_119638,CCCC12CC3C1N3C2,4.38978,0.94127,0.90559,1.9852,85.15,-0.2307,0.0734,0.3041,1405.6744,0.194867,-367.152584,-367.144035,-367.143091,-367.186137,33.199,-2065.1308639821,-2079.3194699811,-2091.767366014,-1916.822249377 -gdb_119639,CCOC12CC3C(C1)C23,4.33224,1.03746,0.99019,0.7157,82.52,-0.2309,0.0885,0.3194,1305.2828,0.182397,-387.035524,-387.027133,-387.026189,-387.068915,32.671,-2003.9455989371,-2017.344798614,-2029.199698642,-1862.272892007 -gdb_119640,CCOC12CC3C1N3C2,4.48523,1.03068,0.98621,2.0678,78.68,-0.2237,0.0764,0.3001,1288.9305,0.170742,-403.072888,-403.064582,-403.063637,-403.106412,31.74,-1878.787673869,-1891.351031558,-1902.612308072,-1743.575799603 -gdb_119641,COCC12CC3C(C1)C23,4.36721,1.01139,0.96675,1.1765,82.98,-0.243,0.08,0.323,1320.1242,0.182668,-387.026546,-387.0181,-387.017155,-387.060108,32.322,-1998.311823135,-2011.6765098171,-2023.530782336,-1856.7464202441 -gdb_119642,COCC12CC3C(C1)N23,4.42966,1.0287,0.97989,0.9918,79.06,-0.2419,0.0679,0.3098,1289.114,0.171247,-403.078063,-403.069694,-403.06875,-403.111737,31.372,-1882.0350329441,-1894.5588575661,-1905.820761589,-1746.917285028 -gdb_119643,COCC12CC3C(O1)C23,4.24946,1.06472,0.99769,1.1866,75.31,-0.2292,0.0743,0.3035,1257.4173,0.158281,-422.942284,-422.934038,-422.933094,-422.975782,31.038,-1809.103426928,-1820.8158824131,-1831.484790431,-1680.6128015611 -gdb_119644,COCC12CC3C1N3C2,4.19664,1.04926,0.98073,2.7981,79.18,-0.2326,0.0825,0.3151,1285.5184,0.171122,-403.065456,-403.057185,-403.056241,-403.09875,31.382,-1874.1240269811,-1886.7093474851,-1897.971251508,-1738.7678256451 -gdb_119645,OCCC12CC3C(C1)C23,4.32913,0.94529,0.90789,1.0763,81.8,-0.2437,0.08,0.3237,1356.427,0.18302,-387.034269,-387.025809,-387.024865,-387.067715,32.881,-2003.158075142,-2016.513976698,-2028.368876726,-1861.5198812071 -gdb_119646,OCCC12CC3C(C1)N23,4.38848,0.96143,0.92052,2.9579,78.06,-0.2405,0.0724,0.313,1324.8904,0.17152,-403.08627,-403.077884,-403.07694,-403.11982,31.94,-1887.1849993071,-1899.6981562761,-1910.960060299,-1751.9894402751 -gdb_119647,OCCC12CC3C(O1)C23,4.50959,0.97557,0.93715,2.0029,74.33,-0.2314,0.0736,0.305,1295.0265,0.158937,-422.952052,-422.943883,-422.942939,-422.985203,31.503,-1815.2329348401,-1826.9937085181,-1837.662616536,-1686.52456385 -gdb_119648,OCCC12CC3C1N3C2,4.4866,0.93859,0.90389,2.0482,77.85,-0.2332,0.0716,0.3048,1340.0492,0.17143,-403.072263,-403.063922,-403.062977,-403.105669,31.934,-1878.3954807441,-1890.9368756181,-1902.198152132,-1743.109560416 -gdb_119649,CCCC12CC3C1CC23,3.60621,1.01347,0.91861,0.22,90.55,-0.277,0.0929,0.3699,1407.608,0.206059,-351.09058,-351.081896,-351.080952,-351.124373,33.903,-2174.82696729,-2189.820039827,-2202.860931865,-2020.2915808781 -gdb_119650,CCCC12CC3C1CN23,3.68565,1.04702,0.95205,1.532,87,-0.2254,0.0923,0.3177,1356.6467,0.194409,-367.12419,-367.115638,-367.114694,-367.157789,33.173,-2047.3133734361,-2061.5000969081,-2073.947992941,-1899.0336242451 -gdb_119651,CCCC12CC3C1OC23,3.69635,1.01108,0.91283,1.8756,82.62,-0.2286,0.0797,0.3083,1375.6676,0.181782,-387.003842,-386.99533,-386.994386,-387.037538,32.694,-1984.0648587991,-1997.3881298871,-2009.243029915,-1842.5835421141 -gdb_119652,CCCC12CN3C1CC23,3.76423,0.99695,0.9108,2.005,86.53,-0.2246,0.0845,0.309,1397.9911,0.194263,-367.122091,-367.113458,-367.112514,-367.155979,33.225,-2045.9962320451,-2060.132127288,-2072.580023321,-1897.8978329551 -gdb_119653,CCCC12NC3C1NC23,3.75127,1.02028,0.92626,1.284,83.05,-0.2216,0.0666,0.2883,1363.247,0.183304,-383.16031,-383.151867,-383.150923,-383.193922,32.5,-1921.374827172,-1934.740768872,-1946.5956689,-1779.480609565 -gdb_119654,CCCC12NC3C1OC23,3.80144,1.01207,0.91881,1.5926,78.94,-0.2341,0.0579,0.2919,1352.7814,0.170238,-403.037344,-403.028946,-403.028001,-403.070962,32.039,-1856.4834939731,-1868.9891208341,-1880.250397348,-1721.330605553 -gdb_119655,CCCC12OC3C1CC23,3.81771,1.02369,0.93897,1.6055,82.82,-0.2272,0.0878,0.315,1358.3757,0.181789,-387.00781,-386.999314,-386.99837,-387.041419,32.747,-1986.5548145111,-1999.8881257431,-2011.743025771,-1845.0189045431 -gdb_119656,CCCC12OC3C1NC23,3.86001,1.02435,0.93647,0.9405,79.28,-0.2348,0.0621,0.2969,1340.661,0.170197,-403.039843,-403.031444,-403.0305,-403.07344,32.076,-1858.0516389641,-1870.5566383161,-1881.818542339,-1722.885572855 -gdb_119657,CCCC12OC3C1OC23,3.92307,1.01439,0.92801,0.6354,75.32,-0.2424,0.0544,0.2969,1330.9769,0.157084,-422.916021,-422.90767,-422.906725,-422.949634,31.6,-1792.6231580611,-1804.269725101,-1814.93800561,-1664.204696229 -gdb_119658,CCOC12CC3C1CC23,3.66734,1.12322,1.00275,1.0164,83.81,-0.2442,0.0983,0.3425,1287.707,0.182264,-387.013634,-387.005258,-387.004314,-387.047155,32.35,-1990.2094269271,-2003.6180392391,-2015.472939267,-1848.618296167 -gdb_119659,CCOC12CC3C1OC23,3.79359,1.10977,0.98962,2.5353,76.07,-0.2272,0.0788,0.306,1263.0588,0.157792,-422.923819,-422.91559,-422.914646,-422.957386,31.184,-1797.5164732431,-1809.2395963811,-1819.908504399,-1669.069145997 -gdb_119660,CCOC12CN3C1CC23,3.82865,1.10262,0.99249,1.8678,80.16,-0.2413,0.0871,0.3284,1279.1933,0.170513,-403.047441,-403.039125,-403.038181,-403.08105,31.611,-1862.819452346,-1875.376534945,-1886.638438968,-1727.660916345 -gdb_119661,COCC12CC3C1CC23,3.69622,1.08554,0.97904,0.9825,84.36,-0.252,0.088,0.3399,1305.6578,0.182348,-387.002227,-386.993813,-386.992868,-387.035796,32.054,-1983.0514317641,-1996.436198734,-2008.290471253,-1841.4904214361 -gdb_119662,COCC12CC3C1CN23,3.69441,1.19594,1.03019,1.9388,80.69,-0.2244,0.0806,0.305,1226.0881,0.170749,-403.034257,-403.025982,-403.025038,-403.067566,31.339,-1854.5463736901,-1867.1291841581,-1878.391088181,-1719.199584989 -gdb_119663,COCC12CC3C1OC23,3.78544,1.08478,0.97381,1.7386,76.37,-0.2317,0.0789,0.3106,1272.584,0.158036,-422.915131,-422.906868,-422.905924,-422.948682,30.868,-1792.064675051,-1803.766462883,-1814.435370901,-1663.607307661 -gdb_119664,COCC12CN3C1CC23,3.86013,1.06724,0.97073,2.618,80.32,-0.2271,0.0809,0.3081,1295.6101,0.170545,-403.033173,-403.024809,-403.023865,-403.066835,31.39,-1853.866153934,-1866.3931161011,-1877.655020124,-1718.74087591 -gdb_119665,COCC12NC3C1NC23,3.84539,1.09637,0.99156,0.5392,76.75,-0.2233,0.0676,0.2909,1258.7222,0.159595,-419.071659,-419.063473,-419.062529,-419.105088,30.666,-1729.4122939641,-1741.16177248,-1751.830680498,-1600.5181803101 -gdb_119666,COCC12NC3C1OC23,3.89954,1.08704,0.98339,1.3028,72.64,-0.2357,0.0592,0.2949,1248.1338,0.146483,-438.948462,-438.94031,-438.939366,-438.981936,30.221,-1664.3760061861,-1675.258267264,-1685.334179277,-1542.2476945701 -gdb_119667,COCC12OC3C1CC23,3.57661,1.1991,1.02079,1.3931,76.08,-0.2298,0.0649,0.2948,1216.5921,0.158085,-422.916294,-422.908017,-422.907073,-422.949935,30.914,-1792.794468018,-1804.487470724,-1815.156378742,-1664.393576438 -gdb_119668,COCC12OC3C1NC23,3.87503,1.10194,0.99944,1.219,72.97,-0.2368,0.0599,0.2967,1240.5018,0.146354,-438.948091,-438.939937,-438.938993,-438.981543,30.254,-1664.1432003471,-1675.024206407,-1685.10011842,-1542.001083533 -gdb_119669,COCC12OC3C1OC23,3.93714,1.09121,0.99056,1.2907,69.01,-0.2448,0.0521,0.2969,1230.6979,0.133194,-458.823991,-458.815876,-458.814932,-458.857477,29.797,-1598.5402719421,-1608.557198109,-1618.0401141171,-1483.1570545671 -gdb_119670,OCCC12CC3C1CC23,3.66937,1.0131,0.91852,1.293,83.2,-0.2636,0.08,0.3437,1341.5007,0.182699,-387.01048,-387.002025,-387.001081,-387.044059,32.614,-1988.230263541,-2001.589302642,-2013.44420267,-1846.675528303 -gdb_119671,OCCC12CC3C1CN23,3.75146,1.04049,0.9458,2.0059,79.4,-0.2297,0.0765,0.3062,1296.0421,0.171127,-403.044295,-403.035993,-403.035049,-403.077675,31.894,-1860.845309032,-1873.4111767571,-1884.67308078,-1725.5430734701 -gdb_119672,OCCC12CC3C1OC23,3.7689,1.00918,0.91173,2.6567,75.32,-0.2314,0.0751,0.3065,1310.4559,0.158372,-422.923404,-422.915113,-422.914169,-422.95691,31.412,-1797.2560570081,-1808.9402745881,-1819.609182606,-1668.7704517131 -gdb_119673,OCCC12CN3C1CC23,3.83282,0.99602,0.9102,1.774,79.26,-0.2279,0.075,0.3029,1331.7065,0.170891,-403.041867,-403.03347,-403.032526,-403.075523,31.929,-1859.3217171801,-1871.8279715501,-1883.089875573,-1724.1926741021 -gdb_119674,OCCC12NC3C1NC23,3.81811,1.01917,0.92568,2.5765,75.73,-0.2242,0.0628,0.2869,1298.0719,0.159847,-419.079554,-419.07132,-419.070376,-419.113006,31.24,-1734.366477519,-1746.085835603,-1756.754743621,-1605.486796572 -gdb_119675,OCCC12NC3C1OC23,3.87063,1.01074,0.91789,2.653,71.65,-0.237,0.0537,0.2907,1287.6239,0.14677,-438.956529,-438.948341,-438.947397,-438.989985,30.777,-1669.438121289,-1680.297792043,-1690.373704056,-1547.298514511 -gdb_119676,OCCC12OC3C1CC23,3.87425,1.0179,0.93488,1.5782,75.26,-0.232,0.075,0.307,1296.4658,0.158522,-422.927861,-422.919627,-422.918683,-422.961228,31.447,-1800.0528646211,-1811.772850214,-1822.441758232,-1671.4800355751 -gdb_119677,OCCC12OC3C1NC23,3.93189,1.02438,0.9361,1.7543,71.88,-0.2372,0.0589,0.2961,1274.9046,0.146755,-438.959365,-438.951172,-438.950228,-438.9928,30.82,-1671.2177368131,-1682.074270022,-1692.150182035,-1549.064952346 -gdb_119678,OCCC12OC3C1OC23,3.99792,1.01407,0.92722,1.3567,67.95,-0.2454,0.0508,0.2962,1265.2668,0.133634,-458.835476,-458.827334,-458.826389,-458.868913,30.341,-1605.7472128071,-1615.7471962311,-1625.2294847301,-1490.3332474911 -gdb_119679,CCCC12CC3CC1C23,4.1881,0.91557,0.89505,0.2343,89.68,-0.2374,0.092,0.3295,1457.5219,0.206568,-351.114435,-351.105736,-351.104792,-351.148154,34.049,-2189.7961944851,-2204.7798543871,-2217.820746425,-2035.214372407 -gdb_119680,CCCC12CC3CC1N23,4.73207,0.93298,0.88007,1.5594,86,-0.2356,0.0924,0.328,1432.8963,0.195219,-367.166469,-367.157889,-367.156945,-367.200134,33.096,-2073.8438264471,-2088.0129796671,-2100.4608757,-1925.6054928501 -gdb_119681,CCCC12CC3CN1C23,4.21384,0.94711,0.92455,1.529,86.05,-0.231,0.09,0.321,1407.8741,0.19497,-367.155097,-367.146553,-367.145609,-367.188719,33.125,-2066.7077940991,-2080.8995376431,-2093.347433676,-1918.4424776151 -gdb_119682,CCCC12CC3OC1C23,4.32462,0.91533,0.90007,1.8289,81.97,-0.2239,0.0793,0.3032,1413.8059,0.182297,-387.02712,-387.018652,-387.017708,-387.060703,32.67,-1998.6720133011,-2012.0228947851,-2023.877794813,-1857.1197880991 -gdb_119683,CCCC12CN3CC1C23,4.37703,0.91188,0.89239,1.8636,85.7,-0.2187,0.0816,0.3002,1438.1384,0.194937,-367.14144,-367.132853,-367.131909,-367.175151,33.176,-2058.137903686,-2072.3026643431,-2084.750560376,-1909.9284355031 -gdb_119684,CCCC12OC3CC1C23,4.30274,0.95204,0.93934,1.5048,82.36,-0.2248,0.0878,0.3126,1383.0262,0.182338,-387.031995,-387.02354,-387.022596,-387.06554,32.678,-2001.731119676,-2015.0901587771,-2026.945058805,-1860.155049132 -gdb_119685,CCOC12CC3CC1C23,4.37247,1.00096,0.96811,0.7765,82.98,-0.233,0.1002,0.3331,1338.4625,0.182481,-387.031981,-387.02357,-387.022626,-387.065491,32.598,-2001.72233455,-2015.108984047,-2026.963884075,-1860.124301191 -gdb_119686,CCOC12CC3OC1C23,4.52096,0.99995,0.97247,1.2121,75.25,-0.2156,0.0795,0.2951,1296.6751,0.158163,-422.94385,-422.935641,-422.934696,-422.977306,31.248,-1810.0861060221,-1821.8217793401,-1832.490059849,-1681.5691252771 -gdb_119687,CCOC12CN3CC1C23,4.56601,0.99784,0.96589,2.1246,79.24,-0.2161,0.0823,0.2984,1318.84,0.170803,-403.058332,-403.050031,-403.049087,-403.091844,31.726,-1869.6536528651,-1882.220148099,-1893.482052122,-1734.434248491 -gdb_119688,COCC12CC3CC1C23,4.43905,1.01769,0.93801,0.9856,83.53,-0.2377,0.0872,0.3249,1339.8606,0.182837,-387.02621,-387.01778,-387.016836,-387.05967,32.209,-1998.100980111,-2011.4757069371,-2023.330606965,-1856.4715713021 -gdb_119689,COCC12CC3CC1N23,4.91477,0.99192,0.92855,1.9486,79.78,-0.2393,0.0879,0.3272,1333.8531,0.171411,-403.077734,-403.069423,-403.068479,-403.111127,31.275,-1881.8285824831,-1894.388802627,-1905.65070665,-1746.5345045381 -gdb_119690,COCC12CC3CN1C23,4.81805,0.98449,0.92533,0.8061,79.85,-0.2347,0.087,0.3217,1339.6433,0.171176,-403.066414,-403.058103,-403.057159,-403.099858,31.334,-1874.7251806031,-1887.2854007471,-1898.54730477,-1739.463105617 -gdb_119691,COCC12CC3OC1C23,4.57932,1.02422,0.94505,2.5011,75.74,-0.2247,0.078,0.3027,1292.4993,0.15849,-422.939278,-422.93104,-422.930096,-422.972718,30.874,-1807.2171348741,-1818.934610431,-1829.603518449,-1678.6901139851 -gdb_119692,COCC12CN3CC1C23,4.65091,1.0157,0.93967,2.4006,79.58,-0.2197,0.0791,0.2988,1316.9281,0.171199,-403.052965,-403.044649,-403.043705,-403.086398,31.344,-1866.285812062,-1878.842894661,-1890.104798684,-1731.016834477 -gdb_119693,COCC12OC3CC1C23,4.63569,1.03298,0.9556,1.1795,75.79,-0.2267,0.07,0.2967,1290.2087,0.158487,-422.941107,-422.932838,-422.931894,-422.974685,30.902,-1808.364848835,-1820.062871613,-1830.731779631,-1679.9244241881 -gdb_119694,OCCC12CC3CC1C23,4.28262,0.91359,0.89341,1.0982,82.25,-0.2409,0.0813,0.3222,1390.1563,0.183182,-387.034565,-387.026093,-387.025149,-387.068095,32.769,-2003.343817806,-2016.6921892541,-2028.547089282,-1861.758334627 -gdb_119695,OCCC12CC3CC1N23,4.8265,0.92798,0.87525,1.682,78.34,-0.2379,0.0779,0.3157,1368.4337,0.171957,-403.086708,-403.078391,-403.077447,-403.12016,31.791,-1887.4598482491,-1900.016303339,-1911.278207362,-1752.202793335 -gdb_119696,OCCC12CC3CN1C23,4.28042,0.94288,0.92008,1.8616,78.44,-0.2338,0.0817,0.3154,1343.5965,0.17169,-403.075627,-403.067339,-403.066395,-403.10903,31.836,-1880.5064210201,-1893.0810738711,-1904.342977894,-1745.218618165 -gdb_119697,OCCC12CC3OC1C23,4.42418,0.91338,0.89851,0.9813,74.57,-0.2264,0.0772,0.3036,1346.2978,0.15887,-422.947201,-422.93894,-422.937996,-422.980626,31.411,-1812.1888886811,-1823.891931531,-1834.560839549,-1683.652455157 -gdb_119698,OCCC12CN3CC1C23,4.48283,0.90953,0.89029,2.0841,78.34,-0.2211,0.0764,0.2975,1370.9075,0.171539,-403.061429,-403.053073,-403.052128,-403.094945,31.891,-1871.597048238,-1884.1290304771,-1895.390306991,-1736.3801539 -gdb_119699,OCCC12OC3CC1C23,4.40006,0.95074,0.93845,1.4247,74.89,-0.2278,0.0791,0.3068,1316.1885,0.158904,-422.951972,-422.943713,-422.942768,-422.985374,31.433,-1815.1827341201,-1826.887031988,-1837.555312497,-1686.631867889 -gdb_119700,CC1C2CCC12CCO,2.90598,0.94526,0.84397,1.2281,86.13,-0.2419,0.0808,0.3227,1489.1745,0.205374,-388.261199,-388.251394,-388.25045,-388.296015,36.9,-2145.216072598,-2159.5050800371,-2172.545972075,-1991.0666042211 -gdb_119701,CC1C2COC12CCO,2.98902,0.97884,0.87696,1.8823,78.96,-0.2321,0.0735,0.3056,1418.4338,0.181314,-424.181466,-424.171853,-424.170908,-424.21633,35.406,-1958.8496646521,-1971.481420822,-1983.335693341,-1817.8452548071 -gdb_119702,CC1C2OCC12CCO,3.04712,0.93861,0.8387,2.0921,78.68,-0.2306,0.0733,0.3039,1451.1053,0.181166,-424.176598,-424.166953,-424.166009,-424.211534,35.367,-1955.7949508401,-1968.406626722,-1980.26152675,-1814.835721643 -gdb_119703,CC1N2CCC12CCO,3.44356,0.92387,0.83804,1.7228,82.12,-0.2231,0.0789,0.302,1469.2624,0.193756,-404.300827,-404.291123,-404.290179,-404.335756,36.123,-2021.4788279061,-2034.9420335011,-2047.389929534,-1873.777642013 -gdb_119704,CCCC12CCC1C2C,2.86406,0.94621,0.84513,0.1883,93.55,-0.2381,0.0855,0.3236,1556.9228,0.228826,-352.340999,-352.330996,-352.330052,-352.375931,38.144,-2331.6245236471,-2347.5670173011,-2361.793901349,-2164.432908214 -gdb_119705,CCCC12CCC1C2O,3.02519,0.9456,0.85721,1.2174,86.41,-0.2377,0.0776,0.3153,1500.4957,0.205191,-388.266509,-388.256713,-388.255769,-388.301377,36.937,-2148.548145388,-2162.8428004081,-2175.883692446,-1994.4313074791 -gdb_119706,CCCC12COC1C2C,3.00084,0.93948,0.84016,1.8393,86,-0.2274,0.0749,0.3023,1519.2664,0.204638,-388.256515,-388.246671,-388.245727,-388.291574,36.613,-2142.276820442,-2156.5413550301,-2169.582247068,-1988.2798367521 -gdb_119707,CCCC12COC1C2O,3.21582,0.93065,0.84691,1.8401,78.45,-0.2328,0.058,0.2907,1468.9858,0.181418,-424.180416,-424.171014,-424.17007,-424.215117,35.022,-1958.1907802021,-1970.9549407711,-1982.8098407991,-1817.0840863901 -gdb_119708,CCCC12OCC1C2C,2.95645,0.98311,0.88314,1.4034,86.55,-0.2275,0.078,0.3055,1480.8619,0.204602,-388.261174,-388.251305,-388.250361,-388.296231,36.699,-2145.200384873,-2159.4492317361,-2172.490123774,-1991.202146165 -gdb_119709,CCCC12OCC1C2O,3.12024,0.9809,0.89604,1.7164,78.91,-0.232,0.0631,0.2951,1423.8098,0.181497,-424.185232,-424.17587,-424.174926,-424.219739,35.052,-1961.2128635461,-1974.002124475,-1985.8570245031,-1819.984432988 -gdb_119710,CCOC12CCC1C2C,2.92298,1.03839,0.90995,0.8875,86.83,-0.2344,0.0891,0.3235,1438.6183,0.204558,-388.259966,-388.250149,-388.249205,-388.294959,36.771,-2144.4423540011,-2158.7238313321,-2171.76472337,-1990.403954717 -gdb_119711,CCOC12CCC1C2O,3.08479,1.03758,0.92306,0.7917,79.74,-0.2379,0.0751,0.3129,1383.3218,0.181024,-424.185117,-424.175578,-424.174634,-424.219845,35.496,-1961.1407000111,-1973.818891847,-1985.673791875,-1820.0509489421 -gdb_119712,CCOC12CNC1C2O,3.247,1.02353,0.91165,1.8608,75.65,-0.2244,0.0666,0.291,1368.5909,0.170037,-440.218312,-440.209088,-440.208143,-440.25285,34.356,-1833.3666899221,-1845.3533668401,-1856.614643354,-1698.53508611 -gdb_119713,CCOC12COC1C2C,3.06279,1.03282,0.90303,2.1498,79.4,-0.2298,0.0748,0.3046,1401.4829,0.180346,-424.173348,-424.163709,-424.162765,-424.208341,35.26,-1953.75554659,-1966.3709875261,-1978.225887554,-1812.8320854061 -gdb_119714,CCOC12COC1C2O,3.28254,1.02221,0.90921,1.4578,71.88,-0.2295,0.0544,0.2839,1352.7544,0.157093,-460.096571,-460.087367,-460.086423,-460.131173,33.712,-1769.2440552481,-1780.354729602,-1791.0236376201,-1641.1901761451 -gdb_119715,CN1C2CCC12CCO,3.07305,0.96669,0.86961,1.7999,82.98,-0.2315,0.0801,0.3116,1438.2082,0.19322,-404.296964,-404.287212,-404.286268,-404.331926,36.164,-2019.054760639,-2032.4878458021,-2044.935741835,-1871.374282543 -gdb_119716,COCC12CCC1C2C,2.92586,1.03064,0.90396,1.0917,87.34,-0.2378,0.0886,0.3264,1441.0342,0.204971,-388.253518,-388.243686,-388.242742,-388.288484,36.386,-2140.396175969,-2154.6682406651,-2167.709132703,-1986.340833942 -gdb_119717,COCC12CCC1C2O,3.09093,1.00585,0.90382,1.8978,80.02,-0.244,0.0759,0.3199,1400.5525,0.181571,-424.17909,-424.169602,-424.168658,-424.213805,35,-1957.358703268,-1970.068898063,-1981.923798091,-1816.2607945821 -gdb_119718,COCC12CCC1N2C,3.33456,1.00005,0.88982,0.6114,84.15,-0.2321,0.0897,0.3218,1429.6557,0.192871,-404.289418,-404.27969,-404.278746,-404.324347,35.65,-2014.3195777251,-2027.7677231041,-2040.215619137,-1866.6183918321 -gdb_119719,COCC12CCN1C2C,3.05693,1.04604,0.90974,2.0476,83.61,-0.2193,0.0873,0.3066,1411.0783,0.193273,-404.291825,-404.282153,-404.281208,-404.326639,35.585,-2015.8299918881,-2029.3132777711,-2041.760546295,-1868.0566424601 -gdb_119720,COCC12COC1C2C,3.45585,0.97416,0.86837,2.6339,80.06,-0.2283,0.0797,0.3079,1433.8248,0.180921,-424.169159,-424.159567,-424.158622,-424.203997,34.788,-1951.126911389,-1963.771845248,-1975.626117767,-1810.10618631 -gdb_119721,COCC12COC1C2O,3.66788,0.96732,0.87086,2.2176,72.34,-0.2356,0.0586,0.2943,1380.0757,0.157648,-460.092929,-460.08379,-460.082846,-460.127376,33.204,-1766.9586674701,-1778.1101299091,-1788.7790379271,-1638.8075244721 -gdb_119722,COCC12OCC1C2C,3.03209,1.05055,0.91857,1.2678,79.94,-0.2293,0.0738,0.303,1388.1957,0.180864,-424.171154,-424.161531,-424.160587,-424.206104,34.877,-1952.3787918441,-1965.004272924,-1976.859172952,-1811.428347773 -gdb_119723,COCC12OCC1C2O,3.21888,1.0446,0.93021,2.2746,72.24,-0.2333,0.0572,0.2905,1332.6925,0.157624,-460.094902,-460.085734,-460.08479,-460.1294,33.307,-1768.1967427271,-1779.330007405,-1789.998915423,-1640.077602688 -gdb_119724,OCCC12CCC1C2O,3.08562,0.93637,0.84984,1.8742,78.82,-0.239,0.067,0.306,1438.4041,0.181764,-424.186215,-424.176635,-424.175691,-424.220927,35.66,-1961.8297048931,-1974.4821688601,-1986.337068888,-1820.72991368 -gdb_119725,OCCC12COC1C2O,3.26926,0.92998,0.84532,1.2689,71.11,-0.2356,0.0554,0.2911,1400.4386,0.157985,-460.10044,-460.091254,-460.09031,-460.134967,33.756,-1771.6718875691,-1782.7938570851,-1793.462765103,-1643.570945291 -gdb_119726,OCCC12OCC1C2O,3.17119,0.97861,0.89385,0.6229,71.46,-0.2348,0.059,0.2937,1358.4652,0.158063,-460.104965,-460.095807,-460.094863,-460.139347,33.788,-1774.5113657941,-1785.650905562,-1796.31981358,-1646.319434711 -gdb_119727,CCCC12CCC1CC2,3.16797,0.96943,0.86495,0.1046,92.56,-0.2543,0.0797,0.334,1508.2568,0.229436,-352.342049,-352.332404,-352.33146,-352.377341,36.745,-2332.283408097,-2348.4505499731,-2362.677434021,-2165.3176959041 -gdb_119728,CCCC12CCC1CO2,3.34326,1.00049,0.89344,1.5112,85.74,-0.2362,0.0743,0.3106,1441.289,0.205532,-388.269369,-388.260006,-388.259062,-388.304071,35.195,-2150.342821128,-2164.9091875451,-2177.950079583,-1996.1218167251 -gdb_119729,CCCC12CCC1OC2,3.34221,0.96519,0.86362,1.905,85.32,-0.2375,0.0679,0.3053,1466.5758,0.205674,-388.264997,-388.255674,-388.254729,-388.299599,35.055,-2147.5993517801,-2162.1908185571,-2175.231083086,-1993.3155964771 -gdb_119730,CCCC12COC1CO2,3.51967,0.99575,0.89047,1.483,78.56,-0.2435,0.0574,0.3009,1401.0691,0.18179,-424.189021,-424.179993,-424.179049,-424.223341,33.465,-1963.5904951471,-1976.5893440821,-1988.4442441101,-1822.2447204061 -gdb_119731,CCOC12CCC1CC2,3.19355,1.06846,0.94272,0.8518,86.02,-0.2352,0.0838,0.319,1387.3207,0.205219,-388.264662,-388.255217,-388.254272,-388.299994,35.409,-2147.389136265,-2161.904046944,-2174.944311473,-1993.563462532 -gdb_119732,CCOC12CCC1OC2,3.37141,1.06345,0.94063,2.1647,78.87,-0.2387,0.0632,0.3018,1346.9704,0.181514,-424.18525,-424.176163,-424.175218,-424.219677,33.681,-1961.2241587081,-1974.185984612,-1986.040257131,-1819.94552743 -gdb_119733,COCC12CCC1CC2,3.2468,1.03617,0.91549,1.0069,86.29,-0.2501,0.0798,0.3299,1405.4661,0.205587,-388.255164,-388.245709,-388.244765,-388.290563,34.962,-2141.429055783,-2155.937691372,-2168.97858341,-1987.6454251531 -gdb_119734,COCC12CCC1CO2,3.11974,1.11487,0.98067,1.2555,79.04,-0.2396,0.0725,0.3121,1313.9994,0.18178,-424.181233,-424.172128,-424.171184,-424.215794,33.406,-1958.7034550551,-1971.653985797,-1983.508885825,-1817.508909983 -gdb_119735,COCC12CCC1OC2,3.4289,1.0319,0.91453,2.2317,79.13,-0.2396,0.0681,0.3077,1363.7613,0.181882,-424.177588,-424.168467,-424.167523,-424.21227,33.252,-1956.4161847501,-1969.3566753481,-1981.211575376,-1815.2975682671 -gdb_119736,COCC12CNC1CO2,3.19991,1.11672,0.97975,2.3961,75.57,-0.2212,0.0709,0.2921,1291.6371,0.170565,-440.218292,-440.209351,-440.208407,-440.252589,32.718,-1833.3541397421,-1845.518401707,-1856.78030573,-1698.371306261 -gdb_119737,COCC12COC1CN2,3.53149,1.04982,0.92791,1.2725,75.79,-0.2213,0.0602,0.2816,1331.2678,0.170717,-440.218035,-440.209123,-440.208178,-440.252324,32.518,-1833.1928699291,-1845.3753296551,-1856.636606169,-1698.205016376 -gdb_119738,COCC12COC1CO2,3.29117,1.11304,0.97608,2.1821,71.99,-0.2436,0.059,0.3025,1276.796,0.157951,-460.100002,-460.091201,-460.090257,-460.134269,31.717,-1771.3970386271,-1782.760599108,-1793.429507126,-1643.1329440091 -gdb_119739,OCCC12CCC1CC2,3.21523,0.96772,0.86449,1.2691,85.21,-0.2581,0.078,0.3362,1442.1426,0.206029,-388.261936,-388.252497,-388.251553,-388.297088,35.492,-2145.678546731,-2160.1972224641,-2173.238114502,-1991.739921378 -gdb_119740,OCCC12CCC1CO2,3.39661,0.99864,0.89306,1.0334,78.33,-0.2394,0.0697,0.3091,1375.933,0.182092,-424.189187,-424.180017,-424.179073,-424.22377,33.959,-1963.6946616411,-1976.6044042981,-1988.459304326,-1822.513921767 -gdb_119741,OCCC12CCC1OC2,3.39524,0.96332,0.86305,2.239,78.06,-0.2398,0.0653,0.3051,1400.1807,0.182233,-424.184703,-424.175586,-424.174642,-424.219144,33.802,-1960.8809112851,-1973.8239119191,-1985.678811947,-1819.611065133 -gdb_119742,OCCC12CNC1CO2,3.49171,0.99283,0.88447,2.3123,74.68,-0.2249,0.0649,0.2899,1358.01,0.171,-440.226284,-440.217343,-440.216399,-440.260442,33.257,-1838.3691916701,-1850.533453635,-1861.795357658,-1703.2991344381 -gdb_119743,OCCC12COC1CN2,3.49864,0.97244,0.86949,1.2716,74.57,-0.2255,0.0527,0.2782,1371.9814,0.171077,-440.226418,-440.217482,-440.216538,-440.260705,33.074,-1838.4532778761,-1850.620677386,-1861.882581409,-1703.464169305 -gdb_119744,OCCC12COC1CO2,3.57989,0.99366,0.88991,0.9191,71.24,-0.2462,0.0529,0.2991,1335.5372,0.158318,-460.108624,-460.099786,-460.098842,-460.142833,32.226,-1776.8074212251,-1788.147763873,-1798.816671891,-1648.5069310851 -gdb_119745,CC1=C(CCC1)CCO,2.68528,0.94715,0.75406,1.3138,89.72,-0.2175,0.0344,0.2519,1579.6593,0.205416,-388.31311,-388.302841,-388.301897,-388.349126,37.246,-2177.790692297,-2191.7885355601,-2204.829427598,-2024.3942347201 -gdb_119746,CC1=C(COC1)CCO,2.78327,0.94315,0.74849,1.7094,82.81,-0.2214,0.0244,0.2458,1540.896,0.181217,-424.230539,-424.220365,-424.219421,-424.266823,35.676,-1989.6434138091,-2001.9231374301,-2013.7780374581,-1849.530066744 -gdb_119747,CCCC1=C(CCC1)C,2.64868,0.94711,0.75215,0.1191,97.38,-0.2141,0.038,0.2521,1651.4565,0.228826,-352.392807,-352.38234,-352.381396,-352.428879,38.508,-2364.134509919,-2379.7858393971,-2394.012723445,-2197.6582547461 -gdb_119748,CCCC1=C(COC1)C,2.74234,0.94477,0.7485,1.9496,90.35,-0.2186,0.0278,0.2465,1610.54,0.204728,-388.310334,-388.299989,-388.299045,-388.346538,36.919,-2176.0487273131,-2189.9988798921,-2203.03977193,-2022.7702414281 -gdb_119749,CC1=C(CCC1)COC,2.71644,1.00297,0.77594,1.0582,91.2,-0.2219,0.0289,0.2508,1563.2046,0.205064,-388.304822,-388.29464,-388.293695,-388.34052,36.703,-2172.5898977051,-2186.642334251,-2199.68259878,-2018.993892266 -gdb_119750,CC1=C(COC1)COC,2.80774,1.00503,0.77653,2.7042,84.08,-0.2226,0.019,0.2415,1517.8118,0.180789,-424.221799,-424.211688,-424.210743,-424.257768,35.175,-1984.158985149,-1996.4782418371,-2008.332514356,-1843.847972749 -gdb_119751,CCCC1=CC(=O)CC1,4.54103,0.74321,0.67794,4.2668,88.52,-0.2297,-0.036,0.1938,1709.3397,0.182444,-387.145345,-387.135875,-387.134931,-387.180799,34.378,-2072.8592648261,-2085.5813822921,-2097.43628232,-1932.4811089631 -gdb_119752,CCCC1=CC(=O)NC1,4.97381,0.74045,0.68204,4.7651,83.82,-0.237,-0.02,0.217,1681.1442,0.171306,-403.210087,-403.200631,-403.199687,-403.245451,34.008,-1964.8812811601,-1976.7230034991,-1987.984907522,-1830.8240234541 -gdb_119753,CCCC1=CC(=O)OC1,5.13812,0.74321,0.68703,5.5558,80.14,-0.2628,-0.0368,0.226,1654.7291,0.159341,-423.087966,-423.079011,-423.078067,-423.122708,32.327,-1900.5201930661,-1911.7877446701,-1922.456652688,-1772.8101888951 -gdb_119754,CCNC1=CC(=N)OC1,4.75178,0.8079,0.70022,5.7974,85.06,-0.2061,0.0046,0.2107,1608.529,0.159993,-419.237437,-419.228332,-419.227388,-419.271835,33.361,-1833.439480966,-1844.6122787111,-1855.281186729,-1705.1534235331 -gdb_119755,CCNC1=CC(=O)CC1,4.22518,0.81125,0.69241,6.4684,87.64,-0.211,-0.0026,0.2084,1636.6064,0.171102,-403.203933,-403.194321,-403.193376,-403.239652,34.418,-1961.019590774,-1972.7634217091,-1984.024698223,-1827.185098763 -gdb_119756,CCNC1=CC(=O)NC1,4.61457,0.80717,0.69723,6.3001,82.39,-0.2108,0.0049,0.2157,1605.9645,0.160149,-419.262274,-419.25301,-419.252066,-419.296775,33.855,-1849.024921999,-1860.0979458131,-1870.766853831,-1720.8034979931 -gdb_119757,CCNC1=CC(=O)OC1,4.80628,0.80414,0.69845,7.4886,78.67,-0.2245,-0.0064,0.218,1586.439,0.147833,-439.14267,-439.133632,-439.132688,-439.17725,32.447,-1786.2432740581,-1796.569562162,-1806.645474175,-1664.8089873961 -gdb_119758,C[NH2+]CC1=CC(=O)[CH-]N1,3.18608,0.54475,0.4677,6.0816,95.49,-0.1701,-0.0892,0.081,2314.0469,0.155239,-419.175999,-419.164699,-419.163755,-419.217793,37.618,-1794.886583024,-1804.6819985141,-1815.350906532,-1671.241582155 -gdb_119759,C[NH2+]CC1=CC(=O)O[CH-]1,4.80985,0.78399,0.70606,4.4089,75.53,-0.2348,-0.0114,0.2233,1586.7459,0.147606,-439.117314,-439.108503,-439.107559,-439.151591,31.867,-1770.3321558541,-1780.8008885011,-1790.876800514,-1648.7077339651 -gdb_119760,COCC1=CC(=N)OC1,4.48025,0.83229,0.71131,4.7822,79.63,-0.2395,-0.0236,0.216,1563.8329,0.147356,-439.096009,-439.087136,-439.086192,-439.130414,31.59,-1756.9630766091,-1767.3929036981,-1777.468815711,-1635.4189758721 -gdb_119761,COCC1=CC(=O)CC1,3.99168,0.83624,0.70347,5.015,81.48,-0.2308,-0.0361,0.1947,1593.0287,0.158363,-423.056938,-423.047741,-423.046797,-423.091858,32.66,-1881.0498438141,-1892.1655382401,-1902.834446258,-1753.4515362451 -gdb_119762,COCC1=CC(=O)NC1,4.35053,0.83122,0.70716,5.5403,76.83,-0.2381,-0.0206,0.2175,1563.6221,0.147052,-439.1208,-439.111447,-439.110503,-439.1566,32.344,-1772.519652228,-1782.6482749971,-1792.72418701,-1651.8509265461 -gdb_119763,[NH3+]CCC1=CC(=O)O[CH-]1,3.47861,0.96582,0.80617,5.5912,74.75,-0.2267,-0.002,0.2247,1407.1803,0.14813,-439.124222,-439.115491,-439.114547,-439.158354,32.112,-1774.666988026,-1785.1859213931,-1795.2618334061,-1652.9515773321 -gdb_119764,OCCC1=CC(=N)OC1,5.21774,0.74191,0.6853,3.8721,79.06,-0.2407,-0.0264,0.2143,1608.0574,0.147884,-439.105182,-439.096229,-439.095284,-439.140013,32.092,-1762.7192166661,-1773.098843035,-1783.174127539,-1641.442434763 -gdb_119765,C1CC(=O)C=C1CCO,4.64515,0.73941,0.67504,4.1304,80.8,-0.2324,-0.0394,0.193,1638.8446,0.15885,-423.064893,-423.055566,-423.054622,-423.100543,33.163,-1886.0416779091,-1897.075796165,-1907.744704183,-1758.9014519101 -gdb_119766,C1C(=CC(=O)N1)CCO,5.05038,0.73832,0.68109,4.611,76.22,-0.2397,-0.0235,0.2162,1607.7622,0.147657,-439.12986,-439.120507,-439.119563,-439.165565,32.814,-1778.2048837681,-1788.333506537,-1798.4094185501,-1657.4765447311 -gdb_119767,CC1CCC(CCO)=C1,4.50962,0.7079,0.64711,1.4777,89.53,-0.2271,0.0297,0.2568,1797.4482,0.205565,-388.308836,-388.298743,-388.297799,-388.344514,37.016,-2175.108718831,-2189.2170036781,-2202.257895716,-2021.5001632121 -gdb_119768,CC1COC(CCO)=N1,3.83018,0.82732,0.71393,1.2715,76.95,-0.2414,0.0299,0.2713,1604.1348,0.170492,-440.307242,-440.297476,-440.296532,-440.343177,34.372,-1889.1710652921,-1900.8176323321,-1912.079536355,-1755.2160915531 -gdb_119769,CC1OCC(CCO)=C1,4.88618,0.71926,0.66562,1.5465,82.6,-0.227,0.0197,0.2467,1720.6769,0.18133,-424.230041,-424.220094,-424.21915,-424.265889,35.53,-1989.3309143271,-2001.7530824911,-2013.607982519,-1848.9439733381 -gdb_119770,CCCC1=CC(C)CC1,4.42007,0.7115,0.64998,0.3086,97.17,-0.2237,0.0333,0.2571,1870.1138,0.229,-352.388778,-352.37848,-352.377536,-352.424609,38.27,-2361.606276158,-2377.3636546571,-2391.590538705,-2194.978791316 -gdb_119771,CCCC1=CC(C)OC1,4.78253,0.72277,0.66828,1.7395,90.17,-0.2243,0.0234,0.2477,1793.6048,0.204781,-388.310106,-388.299951,-388.299007,-388.346133,36.789,-2175.9056552611,-2189.9750345501,-2203.015926588,-2022.5161002831 -gdb_119772,CCCC1=CC(O)CC1,4.35595,0.72689,0.67152,2.1495,89.32,-0.2387,0.0178,0.2565,1769.0751,0.205697,-388.31367,-388.303612,-388.302668,-388.349575,36.985,-2178.1420973371,-2192.2723449991,-2205.313237037,-2024.6759862611 -gdb_119773,CCCC1=NC(C)CO1,3.7666,0.82693,0.71453,0.9552,84.39,-0.2391,0.0329,0.272,1679.0545,0.193888,-404.387095,-404.377102,-404.376158,-404.423341,35.629,-2075.612774318,-2088.894629812,-2101.342525845,-1928.738017778 -gdb_119774,CCNC1=NC(C)CO1,4.70577,0.81663,0.74675,1.5383,83.06,-0.209,0.0639,0.273,1618.7838,0.183194,-420.438417,-420.428615,-420.427671,-420.474442,34.975,-1959.213619872,-1971.726149332,-1983.58104936,-1818.57755781 -gdb_119775,CCOC1=NC(C)CC1,3.67637,0.87899,0.74184,0.799,85.54,-0.241,0.0389,0.28,1617.7194,0.194248,-404.386027,-404.376328,-404.375383,-404.421131,35.564,-2074.942594706,-2088.408937846,-2100.85620637,-1927.351222888 -gdb_119776,CCOC1=NC(C)CN1,3.91825,0.88572,0.7543,1.4423,81.65,-0.2125,0.0628,0.2753,1579.9122,0.18322,-420.436719,-420.427146,-420.426201,-420.471731,34.879,-1958.14810959,-1970.804338611,-1982.65861113,-1816.876380911 -gdb_119777,COCC1=CC(C)CC1,3.53282,0.81942,0.69323,1.1299,90.22,-0.2247,0.0338,0.2585,1716.8921,0.205075,-388.300669,-388.290623,-388.289679,-388.336226,36.5,-2169.9838528281,-2184.1216305981,-2197.162522636,-2016.2993686201 -gdb_119778,COCC1=CC(C)OC1,3.91619,0.8172,0.70933,2.0858,83.18,-0.2262,0.0236,0.2498,1650.0938,0.180739,-424.221496,-424.211578,-424.210634,-424.257218,35.051,-1983.9688499221,-1996.409215847,-2008.264115875,-1843.5028427991 -gdb_119779,COCC1=CC(O)CC1,3.65099,0.82717,0.71878,2.9521,82.41,-0.2395,0.018,0.2575,1625.7195,0.181751,-424.225567,-424.215785,-424.214841,-424.261028,35.229,-1986.5234390611,-1999.0491462101,-2010.904046238,-1845.8936520891 -gdb_119780,COCC1=NC(C)CO1,3.29125,0.97604,0.93094,1.5373,76.7,-0.2459,0.0157,0.2616,1385.1893,0.170323,-440.293228,-440.283567,-440.282623,-440.329437,33.74,-1880.377154166,-1892.089609651,-1903.351513674,-1746.594117893 -gdb_119781,OCCC1=CC(O)CC1,4.442,0.72296,0.66864,2.2959,81.72,-0.2419,0.0142,0.2561,1697.3604,0.182205,-424.233593,-424.223711,-424.222767,-424.269527,35.744,-1991.5598262951,-2004.022782544,-2015.877682572,-1851.22685108 -gdb_119782,CCCC1=CC2CC1C2,4.22037,0.86818,0.84051,0.2729,92.27,-0.2117,0.0242,0.2358,1527.1961,0.207151,-351.133725,-351.125006,-351.124061,-351.167655,34.022,-2201.9008430951,-2216.8719528171,-2229.912217346,-2047.4514254161 -gdb_119783,CCCC1=CC2CC1O2,4.35129,0.87251,0.84118,2.0112,84.18,-0.2238,0.0088,0.2326,1483.9519,0.182883,-387.049567,-387.041001,-387.040057,-387.083486,32.75,-2012.7577078241,-2026.0470934261,-2037.901993454,-1871.4163256461 -gdb_119784,CCOC1=NC2CC1C2,4.88112,0.94079,0.90694,1.0429,81.16,-0.2313,0.0315,0.2628,1388.5611,0.172516,-403.131391,-403.123246,-403.122302,-403.164755,31.172,-1915.498832896,-1928.163219534,-1939.425123557,-1780.18655719 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-gdb_119797,COCC1=CC2NC2C1,5.00008,0.84524,0.77334,1.5038,82.26,-0.2225,0.0208,0.2433,1520.7512,0.171305,-403.116273,-403.107558,-403.106614,-403.150267,32.387,-1906.012151834,-1918.318858342,-1929.580762365,-1771.0952067981 -gdb_119798,COCC1=CC2OC2C1,5.05883,0.84694,0.77452,2.5612,77.94,-0.2344,0.0069,0.2413,1496.1433,0.158469,-423.000134,-422.9915,-422.990556,-423.03411,31.683,-1845.4048225781,-1856.8738045711,-1867.542712589,-1717.214146513 -gdb_119799,COCC1=NC2CC2N1,4.36096,1.01267,0.96917,2.1404,76.55,-0.2134,0.0243,0.2377,1289.0802,0.159963,-419.189349,-419.180732,-419.179788,-419.223142,32.098,-1803.263828174,-1814.742850311,-1825.411758329,-1674.598127796 -gdb_119800,COCC1=NC2CC2O1,3.6105,1.11928,1.05034,1.2388,72.44,-0.2445,0.0051,0.2496,1213.4895,0.147816,-439.065274,-439.056953,-439.056009,-439.099276,30.45,-1737.676587494,-1748.4527995511,-1758.528711564,-1615.87960063 -gdb_119801,OCCC1=CC2CC2C1,5.18877,0.77713,0.73183,1.4981,85.16,-0.2182,0.0249,0.243,1588.0913,0.18331,-387.085726,-387.076837,-387.075892,-387.119935,33.679,-2035.4478057551,-2048.5345059501,-2060.388778469,-1894.288401187 -gdb_119802,OCCC1=CC2CN2C1,5.3367,0.78578,0.74061,0.8877,81.59,-0.2143,0.0147,0.229,1551.3653,0.17153,-403.121432,-403.112664,-403.11172,-403.155691,32.732,-1909.2494707651,-1921.522919296,-1932.784823319,-1774.498815614 -gdb_119803,OCCC1=CC2NC2C1,5.29485,0.77906,0.7318,2.7409,81.61,-0.2245,0.0175,0.242,1562.9508,0.171863,-403.124428,-403.115672,-403.114728,-403.15858,32.886,-1911.1294877291,-1923.410466368,-1934.672370391,-1776.311689115 -gdb_119804,OCCC1=CC2OC2C1,5.33988,0.78021,0.73238,2.9941,77.32,-0.2373,0.0036,0.2409,1538.1143,0.159043,-423.008317,-422.99965,-422.998706,-423.042442,32.163,-1850.539728725,-1861.988002921,-1872.6569109391,-1722.442551501 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-gdb_119913,COCC1C(C)C1(C)C,2.62587,0.90862,0.83915,0.9565,91.03,-0.2467,0.0797,0.3265,1589.7515,0.226017,-389.476099,-389.464634,-389.46369,-389.512854,41.404,-2279.725136784,-2294.749584771,-2308.976468819,-2113.421446586 -gdb_119914,COCC1C(C)C1(C)O,2.65472,0.91324,0.83928,1.75,83.68,-0.241,0.073,0.3141,1538.5355,0.20224,-425.401413,-425.390216,-425.389272,-425.437891,40.314,-2096.5257667611,-2109.9406541631,-2122.981546201,-1943.16319467 -gdb_119915,COCC1C(O)C1(C)C,2.99873,0.94611,0.9004,2.1011,83.71,-0.2432,0.0702,0.3134,1472.7297,0.203423,-425.403594,-425.392913,-425.391969,-425.43894,39.433,-2097.8943638901,-2111.6330459361,-2124.673937974,-1943.8214516111 -gdb_119916,COCC1C(O)C1(C)O,2.31789,1.06255,0.91227,2.2116,76.17,-0.2317,0.0666,0.2983,1406.8913,0.178817,-461.324693,-461.313873,-461.312928,-461.360642,38.944,-1912.0500434321,-1923.92376873,-1935.778041249,-1771.4704571801 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-gdb_119969,CCC1C(COC)N1C,2.30496,0.96983,0.79616,2.2646,87.25,-0.2136,0.0746,0.2881,1594.9288,0.215056,-405.503502,-405.492334,-405.49139,-405.540527,39.461,-2148.3165945671,-2162.6382324741,-2176.272120517,-1988.5597057661 -gdb_119970,CCC1C(O)C1CCO,3.10188,0.92472,0.84334,3.3239,82.8,-0.2363,0.0605,0.2968,1503.5836,0.204891,-425.411091,-425.400633,-425.399689,-425.446897,38.549,-2102.5987988631,-2116.4774154161,-2129.5183074541,-1948.814540724 -gdb_119971,CCC1C(O)C1COC,3.08753,0.85362,0.82615,2.0891,83.49,-0.2484,0.0704,0.3187,1576.878,0.204504,-425.399321,-425.3888,-425.387856,-425.435281,38.243,-2095.2130179331,-2109.052101419,-2122.0929934571,-1941.52539618 -gdb_119972,CCCC1C(C)C1CC,2.75488,0.76683,0.71011,0.0444,96.96,-0.2559,0.0776,0.3335,1831.696,0.250682,-353.559116,-353.547531,-353.546586,-353.596491,42.134,-2468.1522842861,-2484.8791641901,-2500.291412739,-2289.1227115681 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-gdb_119977,CCCC1C(CO)N1C,1.89949,1.11299,0.82018,2.1472,86.52,-0.2133,0.0631,0.2764,1544.8158,0.215678,-405.510801,-405.499733,-405.498789,-405.547254,39.895,-2152.8967827581,-2167.2811715651,-2180.915059608,-1992.7809588091 -gdb_119978,CCCC1C(O)C1CC,2.97885,0.76936,0.72639,1.3476,90.09,-0.2436,0.06,0.3036,1769.9023,0.227137,-389.484098,-389.472806,-389.471862,-389.521526,40.774,-2284.7445812751,-2299.8775883191,-2314.104472367,-2118.8632046341 -gdb_119979,CCCC1C(O)C1CO,3.03864,0.79222,0.77411,2.4561,82.63,-0.2471,0.0579,0.305,1648.3418,0.205005,-425.407707,-425.397265,-425.396321,-425.443776,38.477,-2100.4753084071,-2114.3639651041,-2127.404857142,-1946.8560851351 -gdb_119980,CCCC1C(O)C1OC,3.00783,0.82876,0.787,1.7642,83.14,-0.2268,0.0663,0.2931,1634.2288,0.203639,-425.39693,-425.386164,-425.38522,-425.433378,38.758,-2093.7126439141,-2107.3979876951,-2120.4388797331,-1940.3312465531 -gdb_119981,CCCN1C(C)C1CO,1.87331,1.15257,0.8393,2.5925,86.94,-0.2131,0.0658,0.2788,1524.2559,0.215337,-405.514847,-405.503728,-405.502784,-405.551461,40.053,-2155.435684172,-2169.7880700201,-2183.421958063,-1995.4208891721 -gdb_119982,CCN1C(C)C1CCO,1.87646,1.06209,0.78933,0.5894,86.91,-0.2127,0.0748,0.2875,1578.9742,0.215225,-405.514122,-405.502938,-405.501993,-405.551052,40.127,-2154.980740147,-2169.29233791,-2182.925598444,-1995.1642379911 -gdb_119983,CCN1C(C)C1COC,1.97289,1.16566,0.85893,2.2855,87.54,-0.2141,0.075,0.289,1497.5876,0.215124,-405.507564,-405.496549,-405.495605,-405.543994,39.478,-2150.865536125,-2165.2831829091,-2178.917070952,-1990.735279469 -gdb_119984,CCOC1C(C)C1CC,1.96501,1.10041,0.84919,0.9983,90.32,-0.2325,0.0801,0.3125,1557.0679,0.226637,-389.480055,-389.468777,-389.467832,-389.517147,40.493,-2282.207562388,-2297.349354558,-2311.575611097,-2116.115342723 -gdb_119985,CCOC1C(C)C1CO,1.93963,1.19899,0.89811,2.9096,82.73,-0.243,0.0722,0.3153,1442.4506,0.204083,-425.402808,-425.392099,-425.391155,-425.439113,38.642,-2097.4011418161,-2111.1222536101,-2124.163145648,-1943.9300106681 -gdb_119986,CCOC1C(C)C1OC,2.24021,1.08416,0.90758,1.3808,83.81,-0.2263,0.0748,0.3011,1467.4771,0.202682,-425.391327,-425.380336,-425.379392,-425.427894,38.799,-2090.1967109871,-2103.7408652431,-2116.781757281,-1936.889987197 -gdb_119987,CCOC1C(O)C1CC,2.87312,0.87966,0.83314,1.8793,83.21,-0.2256,0.0666,0.2923,1576.0404,0.203591,-425.402237,-425.391526,-425.390582,-425.438611,38.789,-2097.0428341771,-2110.762690953,-2123.803582991,-1943.61500115 -gdb_119988,CCOC1C(O)C1CO,2.92342,0.90002,0.8737,3.6804,75.48,-0.2404,0.056,0.2964,1476.0228,0.180841,-461.32495,-461.31478,-461.313835,-461.360736,36.894,-1912.2113132451,-1924.4929193931,-1936.347191912,-1771.529443026 -gdb_119989,CCOC1C(O)C1OC,2.95954,0.93928,0.8951,0.9984,76.59,-0.2172,0.0608,0.278,1462.3411,0.17924,-461.311391,-461.30077,-461.299825,-461.347672,37.371,-1903.7029187141,-1915.7015183031,-1927.5557908221,-1763.3316654501 -gdb_119990,CN1C(CO)C1CCO,3.06611,0.77972,0.7385,1.5062,79.42,-0.219,0.0685,0.2875,1633.3427,0.192011,-441.431957,-441.420996,-441.420051,-441.468748,38.686,-1967.0882303131,-1979.762029586,-1992.20929811,-1820.299442506 -gdb_119991,COC1C(C)C1CCO,2.27454,0.94967,0.79693,2.5763,82.77,-0.2385,0.0754,0.314,1568.7381,0.203584,-425.395727,-425.384712,-425.383767,-425.432488,39.087,-2092.9577505871,-2106.486844627,-2119.527109156,-1939.772763543 -gdb_119992,COC1C(O)C1CCO,3.07893,0.82073,0.78039,2.9866,75.61,-0.2333,0.0615,0.2948,1572.8553,0.180331,-461.317727,-461.307213,-461.306269,-461.353972,37.478,-1907.6788157381,-1919.74455879,-1931.599458818,-1767.28497215 -gdb_119993,COCC1C(C)C1CO,2.04507,1.1984,0.89684,2.9382,83.07,-0.2428,0.0698,0.3125,1425.1979,0.205004,-425.398882,-425.388456,-425.387512,-425.434299,38.103,-2094.9375414821,-2108.8362383231,-2121.877130361,-1940.9091823421 -gdb_119994,COCC1C(C)C1OC,2.081,1.15439,0.88158,0.7532,83.83,-0.236,0.0808,0.3169,1456.8747,0.203367,-425.388639,-425.37777,-425.376826,-425.424799,38.521,-2088.5099667951,-2102.130677149,-2115.171569187,-1934.9478468421 -gdb_119995,COCC1C(CO)N1C,2.33877,1.00365,0.82992,1.3202,80.04,-0.2208,0.066,0.2869,1499.2638,0.191741,-441.422797,-441.411871,-441.410927,-441.460014,38.11,-1961.3402478731,-1974.0360099611,-1986.483905994,-1814.8187789001 -gdb_119996,COCC1C(O)C1CO,3.21381,0.81716,0.79208,2.5673,76.17,-0.2472,0.0549,0.3022,1564.285,0.181037,-461.318946,-461.308712,-461.307768,-461.354828,36.781,-1908.4437492091,-1920.6851947811,-1932.5400948091,-1767.8221198541 -gdb_119997,COCC1C(O)C1OC,3.15466,0.84259,0.78834,2.3108,76.84,-0.2309,0.0658,0.2966,1575.893,0.179602,-461.308218,-461.297614,-461.29667,-461.344834,37.069,-1901.7118326571,-1913.721099899,-1925.575999927,-1761.5507949081 -gdb_119998,OCCC1C(O)C1CO,3.0907,0.78776,0.77205,3.0809,75.06,-0.2493,0.0532,0.3024,1580.5727,0.181723,-461.328629,-461.318434,-461.317489,-461.364582,37.157,-1914.5199188561,-1926.785837279,-1938.640109798,-1773.94284264 -gdb_119999,CC1CC(=O)C1CCO,2.49522,1.0195,0.80096,2.0642,79.33,-0.2382,-0.0186,0.2196,1478.3959,0.180425,-424.233967,-424.223845,-424.222901,-424.269782,36.463,-1991.7945146611,-2004.10686875,-2015.961768778,-1851.3868658751 -gdb_120000,CC1CC(=O)N1CCO,2.3113,1.2851,0.89478,3.4505,77.73,-0.2371,0.0369,0.274,1319.7671,0.170091,-440.309165,-440.299442,-440.298497,-440.344427,35.079,-1890.3777650991,-1902.051315026,-1913.31259154,-1756.000477803 -gdb_120001,CC1NC(=O)C1CCO,2.37502,1.06024,0.7958,3.9011,76.09,-0.2458,0.0338,0.2796,1453.524,0.169974,-440.307296,-440.297313,-440.296368,-440.342856,35.773,-1889.2049507781,-1900.715348365,-1911.976624879,-1755.014661164 -gdb_120002,CC1OC(=N)C1CCO,2.46231,1.03907,0.79537,2.5019,76.51,-0.2611,0.026,0.2871,1456.5581,0.170106,-440.285911,-440.276162,-440.275218,-440.32111,35.205,-1875.785670813,-1887.442905506,-1898.704809529,-1741.36885045 -gdb_120003,CC1OC(=O)C1CCO,2.48158,1.04134,0.79826,3.3197,71.5,-0.2695,0.0085,0.278,1435.6523,0.158039,-460.190345,-460.180729,-460.179785,-460.225543,34.191,-1828.0880842141,-1838.94022486,-1849.609132878,-1700.4082004751 -gdb_120004,CCCC1C(C)CC1=O,2.47029,1.01565,0.8022,2.6662,86.62,-0.2351,-0.0156,0.2195,1544.3743,0.203837,-388.313765,-388.30344,-388.302496,-388.349745,37.716,-2178.2017106921,-2192.1644134511,-2205.205305489,-2024.7826627911 -gdb_120005,CCCC1C(C)NC1=O,2.33683,1.07136,0.80021,3.5893,83.57,-0.241,0.0384,0.2794,1512.7314,0.19321,-404.386948,-404.376697,-404.375753,-404.422792,37.064,-2075.5205304951,-2088.6404886671,-2101.0883847,-1928.3935153371 -gdb_120006,CCCC1C(C)OC1=N,2.42289,1.05084,0.80068,2.6074,83.93,-0.2581,0.0305,0.2887,1515.2144,0.193351,-404.365644,-404.355632,-404.354688,-404.401116,36.487,-2062.152078759,-2075.4220115821,-2087.869907615,-1914.7916302531 -gdb_120007,CCCC1C(C)OC1=O,2.44534,1.05261,0.80389,4.0471,78.85,-0.266,0.0134,0.2794,1493.9168,0.181337,-424.270406,-424.260533,-424.259589,-424.305866,35.467,-2014.6603151121,-2027.1289189421,-2038.98381897,-1874.0299006311 -gdb_120008,CCCC1C(O)CC1=O,2.52359,1.034,0.81367,3.2313,80,-0.2376,-0.0176,0.2199,1485.3284,0.180202,-424.237512,-424.227436,-424.226492,-424.273272,36.519,-1994.0190340661,-2006.3602535691,-2018.2151535971,-1853.5768722851 -gdb_120009,CCCC1N(C)CC1=O,2.35406,1.05848,0.7886,2.6606,83.85,-0.2195,-0.0204,0.1991,1517.188,0.192079,-404.342573,-404.332415,-404.331471,-404.378142,36.782,-2047.6748186201,-2060.8531351291,-2073.301031162,-1900.3752384871 -gdb_120010,CCCN1C(C)CC1=O,2.30022,1.08525,0.79897,3.7576,84.92,-0.2373,0.0386,0.2759,1516.5689,0.193231,-404.387395,-404.377227,-404.376282,-404.423348,36.578,-2075.8010270181,-2088.9730684371,-2101.420336961,-1928.742410341 -gdb_120011,CCNC1C(C)OC1=N,2.39449,1.14647,0.85441,2.8142,81.24,-0.2292,0.0263,0.2555,1426.1409,0.182036,-420.402256,-420.392411,-420.391467,-420.437512,35.738,-1936.5222669231,-1949.007813496,-1960.862713524,-1795.4036504401 -gdb_120012,CCNC1C(C)OC1=O,2.55132,1.15869,0.87591,4.8451,75.76,-0.2308,0.0086,0.2395,1361.2296,0.169812,-440.305239,-440.295574,-440.29463,-440.340168,35.172,-1887.914164765,-1899.624110214,-1910.886014237,-1753.327916972 -gdb_120013,CCOC1C(C)CC1=O,2.48074,1.12874,0.8797,2.1488,80.26,-0.2244,-0.0232,0.2012,1413.2613,0.17974,-424.231661,-424.221542,-424.220598,-424.267462,36.219,-1990.347478907,-2002.661715523,-2014.516615551,-1849.9310449951 -gdb_120014,CCOC1C(C)NC1=O,2.32627,1.20768,0.87693,2.7965,77.23,-0.2293,0.0274,0.2566,1380.7805,0.169153,-440.304339,-440.294315,-440.293371,-440.340041,35.507,-1887.3494066651,-1898.834076383,-1910.095980406,-1753.248223329 -gdb_120015,CCOC1C(C)OC1=N,2.40255,1.1887,0.87873,1.8461,77.65,-0.2515,0.0186,0.2701,1381.581,0.169191,-440.283122,-440.273309,-440.272365,-440.318551,34.979,-1874.0355482121,-1885.6526223291,-1896.914526352,-1739.763054919 -gdb_120016,CCOC1C(C)OC1=O,2.42598,1.18158,0.87766,3.5059,72.59,-0.2502,0.0014,0.2515,1366.2017,0.157149,-460.186509,-460.176828,-460.175884,-460.221919,33.981,-1825.6809596901,-1836.492312251,-1847.161220269,-1698.134107859 -gdb_120017,CCOC1C(O)CC1=O,2.15586,1.28322,0.89113,1.4326,72.98,-0.2348,-0.0379,0.1969,1338.6941,0.156299,-460.154806,-460.145025,-460.144081,-460.190577,34.862,-1805.7870418631,-1816.535643524,-1827.204551542,-1678.466720781 -gdb_120018,CN1CC(=O)C1CCO,2.3478,1.02542,0.75509,2.7362,77.2,-0.2333,-0.0255,0.2078,1501.6235,0.16861,-440.267876,-440.257929,-440.256984,-440.303466,35.483,-1864.468545998,-1876.001533909,-1887.262810423,-1730.297081654 -gdb_120019,COCC1C(C)CC1=O,2.4555,1.1895,0.90017,2.5071,79.52,-0.2416,-0.022,0.2197,1361.8433,0.180207,-424.223762,-424.21373,-424.212785,-424.259452,35.967,-1985.3907853161,-1997.759615215,-2009.613887734,-1844.9046979051 -gdb_120020,COCC1C(C)NC1=O,2.37701,1.26162,0.89454,3.6652,76.45,-0.249,0.0316,0.2806,1330.6255,0.169867,-440.296862,-440.28705,-440.286106,-440.332027,35.169,-1882.657521872,-1894.2752234981,-1905.537127521,-1748.219366203 -gdb_120021,COCC1C(C)OC1=N,2.44317,1.23211,0.8912,2.2677,76.81,-0.2502,0.0244,0.2746,1337.2654,0.169799,-440.274947,-440.265278,-440.264334,-440.310037,34.702,-1868.9056621371,-1880.6130975501,-1891.875001573,-1734.4204432931 -gdb_120022,COCC1C(C)OC1=O,2.48613,1.1059,0.83238,4.6696,72.58,-0.2612,0.0131,0.2743,1411.6582,0.157381,-460.179521,-460.169856,-460.168911,-460.214994,33.722,-1821.2959267981,-1832.1173195031,-1842.785600012,-1693.788608034 -gdb_120023,COCC1C(O)CC1=O,2.5828,1.07018,0.84223,3.4607,73.6,-0.237,-0.0169,0.2201,1408.8105,0.156196,-460.147793,-460.137868,-460.136923,-460.183849,34.801,-1801.3863212461,-1812.0445616111,-1822.7128421201,-1674.2448402291 -gdb_120024,COCC1N(C)CC1=O,2.01488,1.46181,1.03933,3.1006,76.76,-0.2168,-0.0162,0.2007,1243.2994,0.168427,-440.258277,-440.248455,-440.247511,-440.293295,34.898,-1858.4450871071,-1870.056513643,-1881.318417666,-1723.914687615 -gdb_120025,OCCC1C(O)CC1=O,2.56807,1.0235,0.80999,3.7883,72.52,-0.2432,-0.0225,0.2207,1424.6212,0.156905,-460.15805,-460.148229,-460.147285,-460.193587,35.228,-1807.8226810591,-1818.54618236,-1829.215090378,-1680.3555228711 -gdb_120026,CC1CC(C)C1CCO,2.42397,0.956,0.81635,1.388,88.71,-0.2613,0.0735,0.3348,1557.8782,0.227875,-389.481195,-389.470428,-389.469484,-389.517089,39.902,-2282.9229226481,-2298.3853719171,-2312.612255965,-2116.0789472011 -gdb_120027,CC1CC(O)C1CCO,2.13871,1.0937,0.80645,0.5944,81.7,-0.2526,0.0664,0.319,1494.7249,0.204764,-425.41065,-425.400314,-425.399369,-425.44598,38.534,-2102.322067394,-2116.277240045,-2129.317504574,-1948.239114971 -gdb_120028,CC1OC(C)C1CCO,2.31909,1.0217,0.80393,2.2506,82.1,-0.2391,0.0744,0.3135,1511.6308,0.203852,-425.411699,-425.401072,-425.400128,-425.448282,38.341,-2102.9803243351,-2116.752891867,-2129.793783905,-1949.683640689 -gdb_120029,CCCC1C(C)CC1C,2.39699,0.95608,0.81729,0.1367,95.87,-0.2715,0.0747,0.3462,1622.9412,0.25124,-353.561037,-353.550033,-353.549089,-353.597132,41.205,-2469.357729075,-2486.4491917081,-2501.862067766,-2289.524944837 -gdb_120030,CCCC1C(C)CC1O,2.11774,1.08861,0.80437,1.3993,88.88,-0.2516,0.0639,0.3155,1560.2801,0.228163,-389.489947,-389.479394,-389.47845,-389.525425,39.812,-2288.414881416,-2304.0116176111,-2318.238501659,-2121.3098622251 -gdb_120031,CCCC1C(C)OC1C,2.29165,1.02215,0.80452,1.6484,89.16,-0.237,0.0791,0.3161,1575.4664,0.2273,-389.491674,-389.48084,-389.479896,-389.528399,39.609,-2289.4985894591,-2304.9189956251,-2319.145879673,-2123.176073991 -gdb_120032,CCCC1C(O)CC1O,2.78296,0.95539,0.87128,2.5147,82.27,-0.2458,0.0597,0.3055,1488.2493,0.204848,-425.416562,-425.406439,-425.405495,-425.451963,38.016,-2106.0319006021,-2120.12073267,-2133.161624708,-1951.993501318 -gdb_120033,CCOC1C(C)CC1C,2.03055,1.23683,0.87455,0.9583,90.12,-0.2384,0.0784,0.3168,1478.7761,0.227129,-389.486473,-389.475677,-389.474733,-389.522596,39.694,-2286.23491515,-2301.6791666581,-2315.906050706,-2119.534639264 -gdb_120034,CCOC1C(C)CC1O,2.13704,1.24016,0.89473,1.3562,82.57,-0.2382,0.0704,0.3086,1415.3898,0.204085,-425.41447,-425.404113,-425.403168,-425.450232,38.116,-2104.7191517741,-2118.6611467361,-2131.701411265,-1950.9072832391 -gdb_120035,CCOC1C(C)OC1C,2.35541,1.13899,0.89782,2.2405,82.81,-0.2419,0.0769,0.3188,1430.1575,0.203217,-425.414772,-425.404187,-425.403242,-425.451074,38.034,-2104.9086594921,-2118.707582402,-2131.747846931,-1951.435645817 -gdb_120036,CCOC1C(O)CC1O,2.15117,1.27305,0.91079,1.9001,75.07,-0.2459,0.058,0.304,1351.428,0.181051,-461.340375,-461.330519,-461.329575,-461.375554,36.53,-1921.8906395701,-1934.369283544,-1946.224183572,-1780.827871388 -gdb_120037,CN1CC(O)C1CCO,2.30297,1.03488,0.77047,1.8413,79.52,-0.223,0.0748,0.2979,1514.5078,0.192842,-441.447928,-441.437627,-441.436683,-441.483767,37.483,-1977.110176552,-1990.198131765,-2002.646027798,-1829.724000177 -gdb_120038,COCC1C(C)CC1C,2.15327,1.15973,0.84211,0.8928,89.84,-0.2498,0.0799,0.3297,1502.6342,0.227615,-389.476984,-389.466339,-389.465395,-389.512626,39.357,-2280.2804822491,-2295.819487616,-2310.046371664,-2113.278374534 -gdb_120039,COCC1C(C)CC1O,2.34033,1.1629,0.86946,2.2272,82.45,-0.2426,0.0782,0.3208,1429.7622,0.20469,-425.406376,-425.396204,-425.39526,-425.441491,37.731,-2099.6400939281,-2113.6981780551,-2126.739070093,-1945.42222707 -gdb_120040,COCC1C(C)OC1C,2.38347,1.11067,0.86003,1.8972,82.67,-0.2389,0.0782,0.3171,1453.3016,0.203597,-425.405657,-425.395118,-425.394174,-425.441833,37.801,-2099.1889149571,-2113.0167032811,-2126.0575953191,-1945.6368351481 -gdb_120041,COCC1C(O)CC1O,2.88344,1.09216,0.98575,2.306,75.53,-0.2506,0.0632,0.3138,1314.5265,0.182305,-461.332706,-461.323314,-461.32237,-461.366978,35.296,-1917.0782730491,-1929.8480811991,-1941.702981227,-1775.4463542041 -gdb_120042,COCC1C(O)CN1C,2.36777,1.11773,0.82499,0.7361,80.54,-0.2179,0.0802,0.2981,1461.3075,0.192433,-441.441367,-441.431101,-441.430156,-441.47697,36.97,-1972.9930900031,-1986.1030080311,-1998.550276555,-1825.458821504 -gdb_120043,OCCC1C(O)CC1O,2.8218,0.95037,0.86761,3.1748,74.75,-0.2473,0.055,0.3024,1424.4705,0.181607,-461.337212,-461.327367,-461.326423,-461.372335,36.691,-1919.9058286031,-1932.391375176,-1944.246275204,-1778.8079199171 -gdb_120044,CCCC1C2C3C1CN23,4.84444,0.87284,0.82768,1.8639,85.41,-0.2335,0.0829,0.3163,1491.104,0.19512,-367.148216,-367.139756,-367.138812,-367.18174,32.753,-2062.3899046701,-2076.6343589701,-2089.082255003,-1914.0630923041 -gdb_120045,CCCC1C2C3CC1C23,4.13927,0.92554,0.8875,0.2623,88.84,-0.2421,0.0863,0.3284,1449.9473,0.20694,-351.109923,-351.101364,-351.10042,-351.143628,33.619,-2186.964873877,-2202.0363850391,-2215.077277077,-2032.374266673 -gdb_120046,CCCC1C2C3CC1N23,4.26309,0.91922,0.88055,1.8192,84.8,-0.2387,0.0736,0.3123,1437.5371,0.195668,-367.159951,-367.151506,-367.150562,-367.19362,32.587,-2069.753722785,-2084.0075897201,-2096.455485753,-1921.5178992241 -gdb_120047,CCCC1C2C3OC1C23,4.35978,0.93705,0.90068,1.6368,81.42,-0.2293,0.0755,0.3047,1401.7925,0.182592,-387.025243,-387.016887,-387.015943,-387.058809,32.252,-1997.4941789081,-2010.9153414001,-2022.770241428,-1855.9312860531 -gdb_120048,CCCC1C2CC3C2N13,4.09935,0.94299,0.9135,1.5386,85.49,-0.2334,0.0943,0.3277,1414.6883,0.195222,-367.150597,-367.142144,-367.1412,-367.184203,32.78,-2063.8840035991,-2078.1328504621,-2090.580746495,-1915.6086469711 -gdb_120049,CCOC1C2C3C1CN23,5.0559,0.9512,0.90073,2.2391,79.08,-0.2322,0.0827,0.3148,1367.2856,0.171064,-403.066389,-403.058161,-403.057217,-403.099891,31.204,-1874.7094928781,-1887.321796269,-1898.583700292,-1739.483813414 -gdb_120050,CCOC1C2C3CC1C23,4.25136,1.01462,0.97626,1.0136,82.57,-0.2397,0.0887,0.3284,1324.7516,0.182985,-387.03599,-387.027688,-387.026743,-387.069505,32.003,-2004.2380181311,-2017.693066109,-2029.547338628,-1862.643122317 -gdb_120051,CCOC1C2C3CC1N23,4.37681,1.00647,0.96722,1.6804,78.66,-0.2447,0.0705,0.3152,1313.6791,0.171508,-403.083794,-403.075556,-403.074612,-403.117419,31.072,-1885.6312870231,-1898.237315324,-1909.499219347,-1750.482791166 -gdb_120052,CCOC1C2C3OC1C23,4.43754,1.03225,0.99046,1.9501,75.22,-0.2304,0.076,0.3064,1277.553,0.158502,-422.946254,-422.938123,-422.937179,-422.979899,30.615,-1811.5946376581,-1823.3792566781,-1834.048164696,-1683.196256114 -gdb_120053,COCC1C2C3C1CN23,4.95142,0.94122,0.88804,2.0366,79,-0.2364,0.0813,0.3176,1370.1379,0.171445,-403.061545,-403.053363,-403.052419,-403.094825,30.914,-1871.6698392821,-1884.3110080871,-1895.57291211,-1736.3048528201 -gdb_120054,COCC1C2C3CC1C23,4.26204,0.9538,0.92002,0.7729,82.66,-0.245,0.0925,0.3375,1376.5224,0.183082,-387.022455,-387.01411,-387.013166,-387.056042,31.874,-1995.744683816,-2009.172748907,-2021.027648935,-1854.19496865 -gdb_120055,COCC1C2C3CC1N23,4.39292,0.95233,0.91837,2.5329,78.64,-0.2412,0.0814,0.3226,1358.2141,0.171782,-403.072001,-403.063758,-403.062814,-403.105605,30.848,-1878.2310733861,-1890.8339641421,-1902.095868165,-1743.0693998401 -gdb_120056,COCC1C2C3CN1C23,4.49883,0.96258,0.92519,1.6752,79.01,-0.2248,0.0802,0.305,1348.2005,0.171384,-403.04971,-403.041486,-403.040542,-403.08321,31.064,-1864.2432702671,-1876.8580836941,-1888.119987717,-1729.0163357851 -gdb_120057,COCC1C2C3OC1C23,4.52158,0.99665,0.95315,1.5475,74.96,-0.2327,0.0735,0.3062,1300.0305,0.158888,-422.93818,-422.930107,-422.929162,-422.971509,30.423,-1806.5281299921,-1818.3491445341,-1829.017425043,-1677.9314556041 -gdb_120058,COCC1C2CC3C2N13,4.36676,1.00052,0.95841,1.3277,78.68,-0.2372,0.0737,0.3109,1312.4536,0.171528,-403.061849,-403.053647,-403.052703,-403.095457,30.924,-1871.8606020181,-1884.4892206431,-1895.751124666,-1736.7014385081 -gdb_120059,OCCC1C2C3C1CN23,4.98113,0.86969,0.82418,2.4441,78.11,-0.2353,0.0759,0.3112,1424.3465,0.171688,-403.067992,-403.059736,-403.058792,-403.101394,31.482,-1875.7153898051,-1888.3101229441,-1899.572026967,-1740.4269594411 -gdb_120060,OCCC1C2C3CC1C23,4.24421,0.92036,0.88414,1.4581,81.6,-0.2448,0.0818,0.3266,1386.7842,0.183522,-387.029852,-387.021516,-387.020572,-387.0634,32.341,-2000.3863678891,-2013.820080561,-2025.674980589,-1858.8121798721 -gdb_120061,OCCC1C2C3CC1N23,4.37339,0.91393,0.87727,1.6626,77.62,-0.2411,0.0726,0.3137,1374.0799,0.172261,-403.079758,-403.071543,-403.070599,-403.113248,31.294,-1883.0986606991,-1895.7191217071,-1906.98102573,-1747.8654511271 -gdb_120062,OCCC1C2C3CN1C23,4.3747,0.95973,0.91902,0.7385,78.05,-0.2233,0.0815,0.3048,1327.9935,0.171777,-403.058691,-403.050476,-403.049532,-403.09208,31.571,-1869.8789285961,-1882.499389604,-1893.761293627,-1734.5823406151 -gdb_120063,OCCC1C2C3OC1C23,4.45206,0.93054,0.89442,2.1195,73.82,-0.2346,0.0702,0.3048,1339.2196,0.159365,-422.945672,-422.9376,-422.936656,-422.978976,30.905,-1811.2294274201,-1823.051069471,-1833.7199774891,-1682.6170653071 -gdb_120064,OCCC1C2CC3C2N13,4.20215,0.93249,0.9037,2.4378,77.86,-0.2368,0.0788,0.3157,1356.1974,0.17191,-403.070894,-403.062677,-403.061733,-403.104327,31.51,-1877.5364209231,-1890.155626913,-1901.417530936,-1742.2674433381 -gdb_120065,CCCC1C2C3CC2C13,5.29869,0.80447,0.79763,0.0905,90.81,-0.2797,0.0905,0.3702,1579.1213,0.206368,-351.08565,-351.077094,-351.076149,-351.119296,33.403,-2171.73334792,-2186.8067416091,-2199.847006138,-2017.1057176851 -gdb_120066,CCCC1C2C3CC2N13,5.22549,0.84526,0.8332,1.5004,87.36,-0.2258,0.0886,0.3144,1510.7024,0.194596,-367.119449,-367.110984,-367.11004,-367.153086,32.719,-2044.338353267,-2058.5796700221,-2071.027566055,-1896.082449418 -gdb_120067,CCCC1C2C3CN2C13,5.47005,0.81015,0.80439,1.7313,87.08,-0.228,0.0774,0.3054,1549.5996,0.194675,-367.116849,-367.108385,-367.107441,-367.150462,32.642,-2042.7068298671,-2056.9487741311,-2069.396670164,-1894.4358658021 -gdb_120068,CCCC1C2C3OC2C13,5.47639,0.80064,0.79417,2.0561,82.34,-0.2292,0.0763,0.3055,1534.8585,0.181914,-386.997544,-386.989143,-386.988198,-387.031181,32.276,-1980.1128071171,-1993.5057317041,-2005.360004223,-1838.5944674011 -gdb_120069,CCCN1C2C3CC2C13,5.52334,0.84215,0.83478,0.9862,87.61,-0.2095,0.0876,0.2971,1508.5869,0.194251,-367.114907,-367.106449,-367.105505,-367.148462,32.826,-2041.488207389,-2055.7339167071,-2068.18181274,-1893.180847802 -gdb_120070,CCCN1C2C3NC2C13,5.66408,0.83777,0.83158,1.4122,83.5,-0.214,0.0694,0.2834,1486.8038,0.182731,-383.147287,-383.13894,-383.137995,-383.180766,32.162,-1913.202777465,-1926.628960029,-1938.483232548,-1771.225101161 -gdb_120071,CCCN1C2C3OC2C13,5.72179,0.83709,0.83122,1.5435,79.25,-0.2232,0.0626,0.2858,1465.6874,0.169593,-403.024172,-403.015875,-403.014931,-403.05767,31.721,-1848.2179454251,-1860.7869506951,-1872.048854718,-1712.989755925 -gdb_120072,CCOC1C2C3CC2C13,5.51124,0.88132,0.86876,0.9243,84.28,-0.2432,0.0946,0.3378,1444.5032,0.182408,-387.008288,-386.999969,-386.999025,-387.041898,31.796,-1986.854763813,-2000.299144138,-2012.154044166,-1845.319481354 -gdb_120073,CCOC1C2C3CN2C13,5.71724,0.88525,0.87348,1.4929,80.58,-0.2326,0.0732,0.3057,1419.2171,0.170644,-403.037098,-403.028861,-403.027917,-403.070689,31.072,-1856.3291267591,-1868.935782569,-1880.197686592,-1721.159295596 -gdb_120074,CCOC1C2C3OC2C13,5.68304,0.87816,0.86691,2.3252,75.89,-0.2305,0.0804,0.3109,1399.8344,0.157993,-422.919184,-422.911054,-422.91011,-422.952663,30.645,-1794.607969028,-1806.3932155571,-1817.062123575,-1666.10542099 -gdb_120075,COCC1C2C3CC2C13,5.51419,0.85147,0.84321,0.9404,84.38,-0.2497,0.0888,0.3385,1469.0635,0.182648,-386.99827,-386.989975,-386.989031,-387.031775,31.575,-1980.568378651,-1994.027819192,-2005.88271922,-1838.967207747 -gdb_120076,COCC1C2C3CC2N13,5.89247,0.85466,0.85129,1.2413,80.79,-0.2305,0.0805,0.311,1441.7881,0.17079,-403.03045,-403.022187,-403.021243,-403.064076,30.954,-1852.157446927,-1864.747787503,-1876.009691526,-1717.0095785791 -gdb_120077,COCC1C2C3CN2C13,5.65162,0.86272,0.85438,2.4805,80.65,-0.2302,0.078,0.3082,1435.057,0.170887,-403.028983,-403.020755,-403.019811,-403.062536,30.844,-1851.236891224,-1863.8491946151,-1875.111098638,-1716.0432147191 -gdb_120078,COCC1C2C3OC2C13,5.69261,0.85011,0.84085,2.2441,75.99,-0.232,0.0764,0.3083,1422.7478,0.158216,-422.910145,-422.902015,-422.901071,-422.943585,30.431,-1788.9359151771,-1800.7211617061,-1811.390069724,-1660.4088942881 -gdb_120079,OCCC1C2C3CC2C13,5.47429,0.8002,0.79457,1.3311,83.47,-0.2616,0.0812,0.3428,1511.4311,0.182961,-387.005666,-386.997314,-386.996369,-387.039211,32.129,-1985.2094352151,-1998.6331077431,-2010.487380262,-1843.6333646711 -gdb_120080,OCCC1C2C3CC2N13,5.40957,0.83381,0.82315,2.3741,79.69,-0.23,0.078,0.308,1451.6201,0.171277,-403.039646,-403.031408,-403.030464,-403.0731,31.468,-1857.9280196911,-1870.5340479921,-1881.795952015,-1722.672219795 -gdb_120081,OCCC1C2C3CN2C13,5.66544,0.80509,0.80042,1.388,79.78,-0.23,0.0755,0.3055,1483.1168,0.171248,-403.036794,-403.028538,-403.027594,-403.070275,31.371,-1856.1383640231,-1868.7330971621,-1879.995001185,-1720.89950687 -gdb_120082,OCCC1C2C3OC2C13,5.676,0.79522,0.79034,2.4656,75.09,-0.2312,0.0728,0.304,1468.3908,0.158521,-422.917401,-422.90922,-422.908275,-422.950864,30.986,-1793.4891204811,-1805.242364051,-1815.91064456,-1664.9765322991 -gdb_120083,OCCN1C2C3NC2C13,4.36142,1.0676,0.98895,2.2123,76.12,-0.211,0.0693,0.2803,1236.5182,0.159563,-419.068869,-419.060909,-419.059965,-419.101729,30.75,-1727.661543854,-1739.552839404,-1750.221747422,-1598.410377579 -gdb_120084,OCCN1C2C3OC2C13,4.40232,1.06863,0.98736,2.7493,71.94,-0.2207,0.0648,0.2856,1217.0409,0.14641,-438.945752,-438.937845,-438.936901,-438.978603,30.318,-1662.6754567961,-1673.7114575791,-1683.787369592,-1540.1562070731 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-gdb_120201,COCC1C2CC1C2O,3.59386,0.89341,0.80747,2.2025,80.26,-0.2527,0.0721,0.3248,1496.4539,0.182049,-424.152464,-424.143349,-424.142404,-424.186896,34.092,-1940.6506486341,-1953.594904286,-1965.449176805,-1799.375154901 -gdb_120202,COCC1C2CN1C2C,3.54803,0.90421,0.80533,1.2399,84.62,-0.225,0.0812,0.3062,1530.4157,0.19387,-404.250505,-404.241125,-404.24018,-404.285394,34.607,-1989.901320008,-2003.5678385191,-2016.015107043,-1842.1750337551 -gdb_120203,COCC1C2OC1C2C,3.7348,0.89011,0.8103,1.4434,80.46,-0.235,0.0852,0.3202,1515.6551,0.180996,-424.140835,-424.131543,-424.130598,-424.175453,34.207,-1933.353346473,-1946.186533032,-1958.040805551,-1792.194569414 -gdb_120204,COCC1C2OC1C2O,3.84309,0.8974,0.82026,0.8393,73.09,-0.2396,0.0623,0.3018,1450.412,0.15747,-460.067656,-460.058659,-460.057714,-460.101982,32.919,-1751.0996325131,-1762.34020123,-1773.008481739,-1622.8725609261 -gdb_120205,OCCC1C2CC1C2O,3.58639,0.84654,0.77098,2.3315,79.5,-0.2595,0.0783,0.3378,1525.5733,0.182563,-424.160716,-424.151612,-424.150668,-424.195082,34.5,-1945.8288529021,-1958.780011153,-1970.634911181,-1804.511943575 -gdb_120206,OCCC1C2OC1C2O,3.83238,0.83882,0.76942,3.0534,72.24,-0.2401,0.0612,0.3013,1495.2366,0.157783,-460.074969,-460.065934,-460.06499,-460.109293,33.454,-1755.6886058301,-1766.9053292051,-1777.5742372231,-1627.4602792251 -gdb_120207,OCCN1C2CC1C2O,2.94239,1.14776,0.93807,1.6409,76.92,-0.2279,0.0705,0.2984,1285.847,0.17081,-440.188569,-440.179925,-440.178981,-440.222273,33.379,-1814.702689735,-1827.053321873,-1838.315225896,-1679.347743417 -gdb_120208,CCCC1C2CC1C=C2,4.30446,0.86692,0.84654,0.279,90.48,-0.2207,0.02,0.2407,1509.8117,0.207095,-351.12564,-351.117014,-351.11607,-351.159255,34.08,-2196.82743283,-2211.8569008891,-2224.897792927,-2042.180349816 -gdb_120209,CCCC1C2OC1C=C2,4.5892,0.87431,0.85383,1.7745,82.74,-0.2336,0.0028,0.2364,1465.6043,0.182715,-387.044718,-387.036254,-387.03531,-387.078278,32.782,-2009.714916683,-2023.0683082031,-2034.923208231,-1868.1482587741 -gdb_120210,CCOC1C2CC1C=C2,4.50803,0.9474,0.92887,0.9816,84.4,-0.2236,0.0178,0.2414,1378.3863,0.183012,-387.051253,-387.042857,-387.041913,-387.084801,32.524,-2013.815687998,-2027.2117501301,-2039.066650158,-1872.241499981 -gdb_120211,CCOC1C2NC1C=C2,4.60929,0.94325,0.92532,1.8615,81.04,-0.2146,0.0066,0.2212,1368.2269,0.171612,-403.086821,-403.078522,-403.077577,-403.120392,31.764,-1887.530756766,-1900.098507018,-1911.359783532,-1752.348375423 -gdb_120212,CCOC1C2C=CC1O2,3.89288,1.04191,0.99642,1.9479,75.72,-0.2375,0.0005,0.238,1280.868,0.158617,-422.966778,-422.958518,-422.957574,-423.000489,31.185,-1824.473632374,-1836.1773027331,-1846.846210751,-1696.1166664241 -gdb_120213,COCC1C2C=CC1C2,3.78808,1.00607,0.97452,0.8651,83.73,-0.2229,0.0135,0.2363,1335.752,0.183444,-387.040293,-387.031947,-387.031003,-387.073768,32.159,-2006.9381893581,-2020.36562694,-2032.220526968,-1865.318193184 -gdb_120214,COCC1C2OC1C=C2,4.71564,0.93638,0.91206,1.4247,76.18,-0.235,-0.0003,0.2348,1352.301,0.158929,-422.95729,-422.949056,-422.948112,-422.99076,30.995,-1818.5198269821,-1830.239812575,-1840.908720593,-1690.0116313631 -gdb_120215,OCCC1C2CC1C=C2,4.4052,0.86422,0.84355,1.2665,83.1,-0.2231,0.0178,0.241,1442.7038,0.183666,-387.045643,-387.037227,-387.036283,-387.079133,32.805,-2010.295362508,-2023.6788744601,-2035.533774488,-1868.684778969 -gdb_120216,OCCC1C2OC1C=C2,4.70949,0.87061,0.84968,2.6915,75.41,-0.2357,0.0005,0.2362,1400.1068,0.159256,-422.964254,-422.955991,-422.955046,-422.997673,31.521,-1822.889799658,-1834.5915874901,-1845.259867999,-1694.34960108 -gdb_120217,OCCN1C2CC1C=C2,3.4629,1.14402,1.05116,3.0419,80.01,-0.2235,0.0019,0.2255,1217.5868,0.172211,-403.078512,-403.070666,-403.069722,-403.111188,31.391,-1882.316784485,-1895.1687963141,-1906.430700337,-1746.572782587 -gdb_120218,CCCC1C2CC1CC2,3.99602,0.84598,0.82486,0.0903,92.85,-0.2777,0.0894,0.367,1581.3336,0.231409,-352.355912,-352.346979,-352.346035,-352.389907,35.222,-2340.982565364,-2357.5964936481,-2371.823377696,-2173.2029739981 -gdb_120219,CCCC1C2CC1OC2,4.21394,0.84421,0.82601,1.7539,85.55,-0.2316,0.0878,0.3194,1535.4488,0.207242,-388.271651,-388.262947,-388.262003,-388.305465,33.818,-2151.7747966661,-2166.7546915141,-2179.795583552,-1996.9965642711 -gdb_120220,CCCC1C2CCC1O2,3.58461,0.9177,0.89228,1.8128,84.69,-0.2402,0.0802,0.3204,1462.1507,0.207326,-388.278526,-388.269794,-388.268849,-388.312461,33.855,-2156.0889210411,-2171.0512456371,-2184.091510166,-2001.3866172351 -gdb_120221,CCOC1C2CC1CC2,4.19784,0.92518,0.90377,0.9148,86.33,-0.2415,0.0919,0.3333,1445.4351,0.207302,-388.278132,-388.269443,-388.268499,-388.311895,33.726,-2155.8416824951,-2170.8309899781,-2183.871882016,-2001.031447141 -gdb_120222,CCOC1C2CC1OC2,4.41213,0.92864,0.90855,1.1245,79.17,-0.2262,0.0843,0.3105,1398.2715,0.18307,-424.192999,-424.184521,-424.183577,-424.226697,32.322,-1966.0867259491,-1979.4307048341,-1991.285604862,-1824.35064061 -gdb_120223,CCOC1C2CCC1O2,3.64452,1.02541,0.98468,1.8621,78.42,-0.2431,0.0801,0.3232,1326.2469,0.183196,-424.203211,-424.194671,-424.193727,-424.237108,32.334,-1972.4948478571,-1985.7999211841,-1997.654821212,-1830.883636809 -gdb_120224,COCC1C2CC1CC2,4.09672,0.90335,0.87838,0.9531,86.54,-0.2497,0.09,0.3396,1466.9785,0.207643,-388.269112,-388.260421,-388.259477,-388.302975,33.418,-2150.1815513151,-2165.16960378,-2178.210495818,-1995.434066861 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-gdb_120229,OCCC1C2CCC1O2,3.65635,0.91515,0.88966,1.6571,77.53,-0.2426,0.0753,0.3179,1396.9842,0.183861,-424.198544,-424.190015,-424.189071,-424.232373,32.593,-1969.5662633541,-1982.8782392801,-1994.733139308,-1827.912381694 -gdb_120230,CCCC1C2CC2C1=O,2.99271,1.01379,0.84724,3.0201,83.35,-0.2346,-0.0092,0.2253,1446.8368,0.181954,-387.089096,-387.079922,-387.078978,-387.12361,34.191,-2037.562511085,-2050.4703712151,-2062.325271243,-1896.5944967621 -gdb_120231,CCCC1C2CN2C1=O,3.19605,1.00226,0.85525,3.7201,78.98,-0.2438,-0.0114,0.2324,1419.6079,0.170423,-403.135425,-403.126379,-403.125435,-403.169872,33.257,-1918.0302042021,-1930.1292052311,-1941.391109254,-1783.3975207431 -gdb_120232,CCCC1C2NC2C1=O,2.98179,1.03151,0.85873,3.5242,79.9,-0.2338,-0.0181,0.2157,1414.8334,0.170174,-403.122398,-403.113287,-403.112343,-403.156963,33.562,-1909.855644459,-1921.9138574031,-1933.175761426,-1775.2970070621 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-gdb_120249,OCCC1C2NC2C1=O,3.03422,1.02338,0.85372,4.0373,72.41,-0.2383,-0.0234,0.2149,1354.319,0.146961,-439.04272,-439.033888,-439.032944,-439.07701,32.233,-1723.523749508,-1733.9793044661,-1744.055216479,-1601.9074852361 -gdb_120250,OCCC1C2OC2C1=O,3.06279,1.02938,0.85966,2.6236,68.46,-0.2464,-0.0355,0.211,1329.1244,0.134163,-458.923459,-458.914716,-458.913772,-458.957738,31.454,-1660.9573371541,-1670.580187669,-1680.063103677,-1546.071734416 -gdb_120251,OCCC1N2CC2C1=O,3.1667,0.97798,0.82059,2.7825,73.03,-0.2435,-0.0239,0.2196,1388.8536,0.146714,-439.044649,-439.035818,-439.034874,-439.079047,32.048,-1724.734214369,-1735.1903968361,-1745.266308849,-1603.185721069 -gdb_120252,OCCN1C2CC2C1=O,3.26105,1.2659,1.02401,4.8386,73.24,-0.2474,-0.0019,0.2455,1177.879,0.148331,-439.072921,-439.06477,-439.063826,-439.106129,30.774,-1742.4751488171,-1753.3580374041,-1763.433949417,-1620.1799198071 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-gdb_120257,CC1C2OC2C1CCO,3.0519,0.97643,0.85565,2.9656,78.19,-0.2493,0.0768,0.3261,1413.0423,0.181122,-424.180333,-424.170812,-424.169868,-424.215112,35.134,-1958.1386969551,-1970.828183953,-1982.683083981,-1817.080948845 -gdb_120258,CCCC1C(O)C2CN12,2.93341,1.00876,0.87575,1.7717,81.95,-0.2292,0.0627,0.2919,1437.6216,0.193737,-404.301998,-404.292405,-404.291461,-404.336933,35.744,-2022.2136409451,-2035.746500039,-2048.194396072,-1874.516220106 -gdb_120259,CCCC1C2CC2C1C,2.7688,0.97,0.83727,0.2922,92.55,-0.2483,0.0864,0.3347,1546.7355,0.228941,-352.337003,-352.327079,-352.326135,-352.371983,37.872,-2329.116997683,-2345.1090645481,-2359.335948596,-2161.9555026821 -gdb_120260,CCCC1C2CC2C1O,3.02725,0.99354,0.87383,1.5311,85.16,-0.2513,0.066,0.3173,1457.0348,0.205522,-388.265307,-388.25564,-388.254696,-388.299997,36.632,-2147.7938795701,-2162.1694832511,-2175.210375289,-1993.5653450591 -gdb_120261,CCCC1C2NC2C1O,3.18409,0.99752,0.8886,2.629,81.87,-0.2364,0.0732,0.3096,1421.9212,0.194513,-404.307429,-404.298148,-404.297204,-404.341819,35.304,-2025.6216423241,-2039.3502842261,-2051.798180259,-1877.5822290801 -gdb_120262,CCCC1C2OC2C1C,2.99908,0.97917,0.85833,1.7548,85.3,-0.2471,0.0837,0.3308,1475.5674,0.204547,-388.260553,-388.250805,-388.249861,-388.295526,36.42,-2144.8107017841,-2159.1354772361,-2172.176369274,-1990.7597523201 -gdb_120263,CCCC1C2OC2C1O,3.1981,1.00426,0.89157,1.8089,77.97,-0.2495,0.0729,0.3224,1399.1457,0.181565,-424.189627,-424.180381,-424.179436,-424.224064,34.683,-1963.970765601,-1976.8328175741,-1988.6870900931,-1822.6984094131 -gdb_120264,CCOC1C2CC2C1C,2.90766,1.08137,0.9395,0.9882,86.23,-0.2393,0.0823,0.3216,1391.9015,0.204799,-388.260311,-388.250538,-388.249594,-388.295394,36.356,-2144.6588446061,-2158.967932333,-2172.008824371,-1990.676921132 -gdb_120265,CCOC1C2CC2C1O,3.0975,1.1051,0.97505,1.4818,78.83,-0.2427,0.0736,0.3162,1319.0564,0.18195,-424.18937,-424.180116,-424.179172,-424.223868,34.66,-1963.8094957881,-1976.666527689,-1988.521427717,-1822.575417649 -gdb_120266,CCOC1C2CN2C1C,3.03508,1.07167,0.9411,1.8275,82.47,-0.2283,0.0766,0.3049,1370.0469,0.193201,-404.298284,-404.28868,-404.287736,-404.333198,35.472,-2019.8830725191,-2033.409029014,-2045.856925047,-1872.172473991 -gdb_120267,CCOC1C2NC2C1C,3.03404,1.06467,0.93245,1.9976,83.16,-0.224,0.0778,0.3019,1381.3888,0.193231,-404.296379,-404.286755,-404.285811,-404.331314,35.594,-2018.6876678741,-2032.201074189,-2044.648970222,-1870.990247035 -gdb_120268,CCOC1C2NC2C1O,3.22627,1.09954,0.97613,2.3607,75.67,-0.2278,0.0711,0.2989,1300.3364,0.170488,-440.227135,-440.218129,-440.217185,-440.261302,33.697,-1838.903201829,-1851.026675709,-1862.288579732,-1703.8387921781 -gdb_120269,CCOC1C2OC2C1C,3.08396,1.06768,0.9359,2.5848,79.16,-0.2406,0.0809,0.3215,1358.7941,0.180426,-424.180485,-424.170961,-424.170017,-424.215376,34.827,-1958.234078323,-1970.9216827941,-1982.776582822,-1817.2466112211 -gdb_120270,CCOC1C2OC2C1O,3.25526,1.1075,0.98148,2.2053,71.77,-0.2369,0.0764,0.3133,1276.9342,0.157545,-460.108935,-460.099964,-460.09902,-460.143146,33.065,-1777.0025765241,-1788.259460475,-1798.928368493,-1648.7033414021 -gdb_120271,COCC1C(C)C2CN12,2.99908,1.07542,0.92002,1.6875,82.13,-0.2295,0.0746,0.3042,1372.929,0.193632,-404.287413,-404.277841,-404.276897,-404.322138,35.245,-2013.0614221801,-2026.6074589631,-2039.055354996,-1865.2322244511 -gdb_120272,COCC1C(O)C2CN12,3.18808,1.05544,0.9211,1.9923,75.66,-0.2365,0.062,0.2985,1341.5437,0.169917,-440.21275,-440.20336,-440.202416,-440.247548,34.015,-1829.8764848641,-1841.7589952881,-1853.020899311,-1695.208033392 -gdb_120273,COCC1C2CC2C1C,2.85321,1.02587,0.87771,0.7751,86.14,-0.2483,0.085,0.3333,1449.7892,0.205163,-388.249606,-388.239935,-388.23899,-388.284429,36.07,-2137.9413607611,-2152.314454406,-2165.354718935,-1983.796284947 -gdb_120274,COCC1C2CC2C1O,3.29088,1.09211,0.96208,2.0459,78.78,-0.2424,0.0734,0.3158,1313.1781,0.182532,-424.180577,-424.171532,-424.170587,-424.21444,34.214,-1958.2918091511,-1971.2799904331,-1983.134262952,-1816.6592627971 -gdb_120275,COCC1C2NC2C1C,2.93791,1.03486,0.89173,0.8628,82.93,-0.2251,0.0831,0.3082,1417.2614,0.193745,-404.290344,-404.280786,-404.279841,-404.325133,35.3,-2014.9006510591,-2028.455472968,-2040.902741492,-1867.111613906 -gdb_120276,COCC1C2NC2C1O,3.11974,1.02717,0.90041,1.8591,75.47,-0.2393,0.0741,0.3134,1366.3045,0.170802,-440.219995,-440.210934,-440.209989,-440.254461,33.458,-1834.422787569,-1846.511748454,-1857.773024968,-1699.5460031091 -gdb_120277,COCC1C2OC2C1C,3.10646,1.07036,0.92725,1.0615,78.73,-0.2474,0.0836,0.331,1347.6422,0.180944,-424.174972,-424.165543,-424.164599,-424.209549,34.553,-1954.7746212061,-1967.521839032,-1979.37673906,-1813.590116278 -gdb_120278,COCC1C2OC2C1O,3.14995,1.03604,0.90625,0.9004,71.64,-0.254,0.0722,0.3262,1342.7176,0.157808,-460.101958,-460.092912,-460.091967,-460.136523,32.849,-1772.6244462311,-1783.834267007,-1794.502547516,-1644.5473492951 -gdb_120279,OCCC1C(O)C2CN12,2.98623,1.0084,0.87389,1.1967,74.71,-0.2316,0.0624,0.294,1373.4146,0.170379,-440.222142,-440.212789,-440.211844,-440.256875,34.441,-1835.7700493921,-1847.6757776491,-1858.937054163,-1701.060809835 -gdb_120280,OCCC1C2CC2C1O,3.06542,0.99582,0.874,1.0279,77.91,-0.2529,0.0658,0.3187,1391.3235,0.182178,-424.185583,-424.176158,-424.175213,-424.220044,35.338,-1961.4331192051,-1974.182847067,-1986.037119586,-1820.175823233 -gdb_120281,OCCC1C2NC2C1O,3.2462,0.98801,0.88215,3.4136,74.31,-0.2394,0.0692,0.3086,1362.7376,0.171294,-440.228085,-440.219078,-440.218134,-440.262239,33.972,-1839.4993353791,-1851.6221817501,-1862.884085773,-1704.4267681111 -gdb_120282,OCCC1C2OC2C1O,3.26364,0.99375,0.88416,2.0004,70.48,-0.2521,0.0662,0.3183,1341.0502,0.158321,-460.109992,-460.101014,-460.10007,-460.144193,33.363,-1777.6658535371,-1788.9183449251,-1799.5872529431,-1649.360343325 -gdb_120283,CCCC1C2CC=CC12,3.12467,0.97271,0.93184,0.1793,90.32,-0.2224,0.0231,0.2454,1435.3254,0.206928,-351.160315,-351.151361,-351.150416,-351.194457,34.608,-2218.5863074051,-2233.4099525121,-2246.450217041,-2064.2699216341 -gdb_120284,CCCC1C2OC=NC12,3.35761,1.02763,0.98254,1.5522,77.99,-0.2396,0.0154,0.255,1322.913,0.171875,-403.147685,-403.139169,-403.138225,-403.181804,31.767,-1925.7234645421,-1938.155045341,-1949.416949364,-1790.8849581311 -gdb_120285,CCOC1C2CC=CC12,2.98683,1.16928,1.09866,0.8016,83.75,-0.2167,0.025,0.2417,1249.8194,0.182798,-387.080247,-387.071564,-387.07062,-387.114107,33.012,-2032.009683944,-2045.2256509931,-2057.080551021,-1890.631278735 -gdb_120286,CCOC1C2OC=NC12,3.27015,1.21316,1.1425,1.3274,71.61,-0.2359,0.0163,0.2523,1159.1883,0.147825,-439.064803,-439.056631,-439.055687,-439.098278,30.126,-1737.3810307551,-1748.2507416531,-1758.326653666,-1615.253346648 -gdb_120287,COCC1C2C=CCN12,3.42379,1.01204,0.98055,2.037,80.52,-0.2164,0.0103,0.2267,1324.2856,0.171238,-403.107135,-403.098548,-403.097604,-403.141105,31.977,-1900.2779745921,-1912.665002252,-1923.926906275,-1765.34596934 -gdb_120288,COCC1C2CC=CC12,3.2607,1.02376,0.98021,0.9993,84.02,-0.2259,0.0217,0.2475,1341.5793,0.183089,-387.072439,-387.063692,-387.062748,-387.106645,32.829,-2027.110093672,-2040.285900145,-2052.140800173,-1885.948806577 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-gdb_120293,OCCN1C2CC=CC12,3.24297,1.17459,1.09614,2.0509,79.6,-0.2275,0.005,0.2324,1197.9504,0.171849,-403.117058,-403.108647,-403.107703,-403.15112,32.249,-1906.504746399,-1919.002215643,-1930.264119666,-1771.630471975 -gdb_120294,CC12CCC1C2CCO,3.11629,0.89468,0.80967,1.3942,86.49,-0.2412,0.081,0.3222,1535.3834,0.205164,-388.261535,-388.251669,-388.250725,-388.296606,36.956,-2145.426915622,-2159.6776450121,-2172.71853705,-1991.4374620401 -gdb_120295,CC12CCC1N2CCO,2.68635,1.1573,0.98434,2.8982,83.27,-0.2425,0.0827,0.3253,1316.3183,0.193811,-404.304293,-404.294965,-404.294021,-404.338718,35.556,-2023.6537741,-2037.3529230791,-2049.800819112,-1875.636323671 -gdb_120296,CC12CCN1C2CCO,3.37117,0.90918,0.83107,0.3149,82.57,-0.2222,0.0773,0.2995,1485.6892,0.193584,-404.301367,-404.291674,-404.29073,-404.336122,36.142,-2021.8176827661,-2035.2877909601,-2047.735686993,-1874.007310307 -gdb_120297,CC12COC1C2CCO,3.24409,0.89437,0.80402,2.0244,79.02,-0.2334,0.0691,0.3025,1502.2202,0.181392,-424.177393,-424.167809,-424.166865,-424.212329,35.279,-1956.2938204951,-1968.943774426,-1980.798674454,-1815.334591298 -gdb_120298,CC12OCC1C2CCO,3.37172,0.90542,0.83326,2.7881,79.24,-0.2292,0.0783,0.3075,1469.4971,0.181186,-424.180721,-424.17113,-424.170186,-424.215507,35.376,-1958.3821704471,-1971.0277318151,-1982.882631843,-1817.3288149001 -gdb_120299,CCCC1C2CCC12C,3.06646,0.89448,0.80862,0.2494,93.8,-0.2381,0.0874,0.3254,1605.5911,0.228612,-352.341253,-352.331193,-352.330248,-352.376399,38.213,-2331.783910933,-2347.6906365741,-2361.916893113,-2164.726582426 -gdb_120300,CCCC1C2CCC12O,3.14221,0.89354,0.80897,1.2227,86.06,-0.2414,0.0818,0.3232,1552.5151,0.204935,-388.264285,-388.25447,-388.253526,-388.299272,37.125,-2147.152565372,-2161.4352977211,-2174.476189759,-1993.110401034 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-gdb_120305,CCOC1C2CCC12O,3.16938,1.01034,0.91083,1.2116,79.47,-0.2357,0.0825,0.3182,1392.5532,0.180825,-424.185813,-424.176217,-424.175273,-424.220549,35.584,-1961.5774462751,-1974.2198700981,-1986.074770126,-1820.4927152781 -gdb_120306,CCOC1C2COC12C,2.82617,1.12485,1.0189,1.4575,79.62,-0.2213,0.0747,0.2961,1317.8099,0.180447,-424.179507,-424.169901,-424.168957,-424.214462,35.1,-1957.6203745211,-1970.256523254,-1982.111423282,-1816.6730679951 -gdb_120307,CCOC1C2NCC12O,3.03476,1.18336,1.00775,0.8783,75.73,-0.2097,0.074,0.2837,1253.441,0.169408,-440.213326,-440.203824,-440.20288,-440.248262,34.927,-1830.237930048,-1842.0501594641,-1853.312063487,-1695.656074818 -gdb_120308,CCOC1C2OCC12C,3.24917,1.04324,0.93854,1.466,79.87,-0.2224,0.0705,0.2928,1376.9685,0.180491,-424.175295,-424.165688,-424.164743,-424.210176,35.05,-1954.9773066131,-1967.6128278371,-1979.467100356,-1813.983564421 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-gdb_120641,CCOC1CC1(C)OC,3.67771,0.81022,0.78127,0.6421,83.83,-0.2333,0.0849,0.3182,1625.7876,0.202023,-425.397513,-425.386546,-425.385602,-425.433828,39.46,-2094.0784816611,-2107.6376961331,-2120.678588171,-1940.613625603 -gdb_120642,CCOC1CC1(O)CC,3.65572,0.81646,0.77334,1.6391,83.4,-0.2233,0.0736,0.2969,1634.5358,0.202739,-425.408729,-425.39796,-425.397016,-425.444838,39.483,-2101.1166226051,-2114.8000838591,-2127.840975897,-1947.5224996931 -gdb_120643,CCOC1CC1(O)CO,3.67179,0.81967,0.77411,2.6073,76.01,-0.2341,0.0654,0.2995,1569.9004,0.179548,-461.330462,-461.319997,-461.319052,-461.366423,38.002,-1915.6701428531,-1927.7666338461,-1939.6209063651,-1775.098086709 -gdb_120644,COC1(C)CC1CCO,3.05706,0.79397,0.71212,2.1141,83.34,-0.2447,0.083,0.3277,1694.9322,0.202679,-425.399712,-425.388635,-425.387691,-425.43631,39.722,-2095.4583739521,-2108.9485624341,-2121.989454472,-1942.171102941 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-gdb_120649,COCC1OC1(C)CO,4.57594,0.7061,0.66589,2.4617,76.56,-0.2565,0.0779,0.3343,1745.8185,0.179096,-461.32784,-461.317114,-461.31617,-461.364413,37.674,-1914.0248142551,-1925.957525399,-1937.812425427,-1773.8367936191 -gdb_120650,OCCC1CC1(O)CO,4.79245,0.66524,0.639,2.6417,76.25,-0.2407,0.0626,0.3033,1775.0742,0.179989,-461.332663,-461.321997,-461.321053,-461.368729,38.537,-1917.0512901621,-1929.021651846,-1940.876551874,-1776.545122463 -gdb_120651,CCCC1CC11CCC1,4.24659,0.72214,0.68063,0.0709,94.47,-0.2512,0.0914,0.3426,1810.9467,0.228525,-352.341267,-352.331147,-352.330203,-352.377106,37.837,-2331.7926960591,-2347.6617711601,-2361.888655208,-2165.1702312891 -gdb_120652,CCCC1CC11CCO1,4.32373,0.73704,0.69443,1.5872,87.12,-0.2199,0.082,0.3019,1741.0526,0.204631,-388.263128,-388.253251,-388.252307,-388.298776,36.271,-2146.4265374591,-2160.6703642501,-2173.711256288,-1992.79915657 -gdb_120653,CCCC1CC11COC1,4.17124,0.73031,0.68362,2.0033,86.86,-0.2389,0.0724,0.3113,1750.7057,0.204914,-388.258605,-388.248784,-388.24784,-388.294107,35.968,-2143.5883142521,-2157.8672815471,-2170.908173585,-1989.8693170491 -gdb_120654,CCCC1NC11COC1,4.54261,0.72473,0.68287,2.0146,83.55,-0.2412,0.0619,0.3031,1735.8436,0.193598,-404.303429,-404.293781,-404.292837,-404.338749,35.158,-2023.111606324,-2036.6099524231,-2049.057848456,-1875.65577645 -gdb_120655,CCCC1OC11CCC1,4.39278,0.74887,0.70375,1.6482,87.3,-0.2534,0.0795,0.3328,1734.6987,0.20469,-388.273557,-388.263798,-388.262853,-388.308843,36.251,-2152.97082882,-2167.2887016731,-2180.328966202,-1999.1162896731 -gdb_120656,CCCC1OC11COC1,4.75333,0.73202,0.68955,2.0411,79.81,-0.2519,0.0707,0.3227,1706.6527,0.180801,-424.188444,-424.17888,-424.177936,-424.223815,34.47,-1963.2284224541,-1975.890926565,-1987.745826593,-1822.542159672 -gdb_120657,CCCN1CC12COC2,4.23066,0.77269,0.72247,1.9363,83.77,-0.2342,0.0697,0.3038,1661.2617,0.193074,-404.295358,-404.285735,-404.284791,-404.33057,35.093,-2018.0469811851,-2031.5610150091,-2044.008911042,-1870.5233803391 -gdb_120658,CCOC1CC11CCC1,2.79308,1.02548,0.87264,1.0299,87.37,-0.2314,0.0777,0.3091,1465.7018,0.204642,-388.258762,-388.249049,-388.248105,-388.293903,36.209,-2143.686833165,-2158.033571432,-2171.07446347,-1989.741305213 -gdb_120659,CCOC1CC11CCO1,3.10389,0.97415,0.85327,1.5074,80.07,-0.2135,0.0705,0.284,1453.8696,0.180615,-424.1792,-424.169655,-424.16871,-424.214444,34.703,-1957.4277292581,-1970.1021560401,-1981.956428559,-1816.661772833 -gdb_120660,CCOC1CC11COC1,2.95525,0.98706,0.85004,1.5354,80.06,-0.2348,0.0751,0.3099,1450.3378,0.180953,-424.175292,-424.165819,-424.164875,-424.210395,34.368,-1954.9754240861,-1967.6950315161,-1979.549931544,-1814.120988892 -gdb_120661,COCC1CC11CCC1,4.49796,0.75222,0.71066,1.0562,88.04,-0.2477,0.0846,0.3324,1701.378,0.204815,-388.253447,-388.243605,-388.242661,-388.289041,36.007,-2140.35162283,-2154.6174124361,-2167.658304474,-1986.6903564551 -gdb_120662,COCC1CC11CCO1,4.57342,0.76969,0.7263,2.4309,80.75,-0.2258,0.0799,0.3057,1631.4054,0.180907,-424.174864,-424.165259,-424.164315,-424.210322,34.429,-1954.7068502341,-1967.3436264761,-1979.198526504,-1814.0751807351 -gdb_120663,COCC1CC11COC1,4.431,0.75999,0.71316,1.5037,80.45,-0.2427,0.0694,0.3121,1643.067,0.181134,-424.170483,-424.160906,-424.159962,-424.205881,34.159,-1951.9577333051,-1964.612079799,-1976.466979827,-1811.2884132661 -gdb_120664,COCC1NC11CCC1,2.82661,1.01646,0.85868,0.6625,83.75,-0.2375,0.0762,0.3137,1458.1687,0.193754,-404.299281,-404.289683,-404.288739,-404.33464,35.107,-2020.508698992,-2034.038420541,-2046.486316574,-1873.077341969 -gdb_120665,COCC1NC11COC1,3.02429,0.96942,0.83322,2.1689,76.43,-0.2419,0.0607,0.3027,1447.7041,0.16988,-440.214715,-440.205328,-440.204384,-440.25001,33.334,-1831.1095400491,-1842.9939330001,-1854.255837023,-1696.75296055 -gdb_120666,COCC1OC11CCC1,4.49649,0.7742,0.72856,2.489,80.64,-0.2537,0.0697,0.3233,1642.5512,0.180678,-424.183525,-424.173964,-424.17302,-424.21882,34.525,-1960.141705683,-1972.806092321,-1984.660992349,-1819.407752217 -gdb_120667,COCC1OC11COC1,4.95364,0.7535,0.71136,2.2431,73.28,-0.2556,0.0636,0.3192,1617.4996,0.156873,-460.098109,-460.088788,-460.087844,-460.133261,32.715,-1770.2091640901,-1781.2464198911,-1791.9153279091,-1642.500414937 -gdb_120668,OCCC1CC11CCC1,4.34469,0.72084,0.6791,1.2693,87.11,-0.2548,0.0816,0.3363,1737.4167,0.205186,-388.261426,-388.251546,-388.250602,-388.297,36.539,-2145.358517141,-2159.6004614051,-2172.641353443,-1991.6847005861 -gdb_120669,OCCC1CC11CCO1,4.41585,0.73576,0.69275,1.0985,79.81,-0.2222,0.0764,0.2986,1668.1636,0.181282,-424.183294,-424.173658,-424.172714,-424.218694,34.977,-1959.9967511041,-1972.6140745671,-1984.468974595,-1819.3286860831 -gdb_120670,OCCC1CC11COC1,4.27092,0.72841,0.68165,3.0087,79.56,-0.2402,0.0707,0.311,1678.6199,0.181525,-424.178595,-424.169001,-424.168057,-424.213901,34.685,-1957.048086313,-1969.691765154,-1981.546665182,-1816.3210354461 -gdb_120671,OCCC1NC11CCC1,4.25687,0.73807,0.69384,1.9297,83.45,-0.2364,0.081,0.3174,1692.5994,0.194186,-404.307974,-404.298375,-404.297431,-404.343126,35.642,-2025.963634729,-2039.4927287691,-2051.940624802,-1878.402383343 -gdb_120672,OCCC1NC11COC1,4.66718,0.71609,0.67616,1.1804,75.99,-0.2437,0.0576,0.3014,1671.2178,0.170321,-440.223611,-440.214222,-440.213278,-440.258727,33.854,-1836.6918601131,-1848.5749980461,-1859.836902069,-1702.2229565031 -gdb_120673,OCCC1OC11CCC1,4.48853,0.74735,0.70186,0.9139,79.93,-0.2564,0.0755,0.3318,1662.9883,0.181235,-424.193521,-424.183959,-424.183014,-424.228709,34.998,-1966.414285647,-1979.0780447761,-1990.932317295,-1825.613188718 -gdb_120674,OCCC1OC11COC1,4.86866,0.73018,0.68758,2.2435,72.5,-0.2534,0.0687,0.322,1634.6468,0.157321,-460.108209,-460.09883,-460.097886,-460.143509,33.222,-1776.5470049901,-1787.547865269,-1798.216773287,-1648.931127169 -gdb_120675,C1CC2(C1)CN2CCO,3.98753,0.83811,0.81559,2.9071,84.09,-0.2365,0.0788,0.3154,1522.9978,0.194223,-404.303376,-404.294127,-404.293183,-404.338049,34.93,-2023.078348347,-2036.827070537,-2049.27496657,-1875.21652015 -gdb_120676,C1C2(N1CCO)COC2,3.91883,0.83829,0.82843,2.1686,76.52,-0.247,0.0617,0.3086,1467.7603,0.170372,-440.218715,-440.209691,-440.208747,-440.253251,33.185,-1833.619576049,-1845.731754767,-1856.99365879,-1698.786717219 -gdb_120677,CC#CC1CC1CCO,2.29321,0.78206,0.61904,1.2977,89.35,-0.2258,0.0566,0.2824,1843.8291,0.180294,-387.051548,-387.040668,-387.039724,-387.089492,37.712,-2014.0008031531,-2025.8381329291,-2037.693032957,-1875.1851447001 -gdb_120678,CC#CC1CN1CCO,3.29596,0.757,0.67248,1.7683,86.03,-0.2241,0.038,0.2621,1725.8475,0.16882,-403.086353,-403.075833,-403.074889,-403.124342,36.484,-1887.237082554,-1898.411135317,-1909.67303934,-1754.8270359731 -gdb_120679,CC#CC1NC1CCO,2.41435,0.76245,0.61444,1.7886,85.72,-0.2344,0.041,0.2754,1838.3307,0.16918,-403.092153,-403.081502,-403.080558,-403.129932,36.745,-1890.876634754,-1901.9684838381,-1913.230387861,-1758.334811283 -gdb_120680,CC#CC1OC1CCO,2.4503,0.77097,0.62292,2.4066,81.82,-0.2473,0.0257,0.273,1803.8776,0.156336,-422.974987,-422.964429,-422.963485,-423.012749,36.018,-1829.6248537551,-1839.886508432,-1850.55541645,-1703.809926764 -gdb_120681,CCCC1CC1C#CC,2.25682,0.78254,0.61871,0.1923,96.53,-0.2244,0.0578,0.2822,1911.2949,0.203682,-351.131708,-351.120593,-351.119648,-351.170384,38.981,-2200.635157442,-2214.1027556001,-2227.143020129,-2049.1638974771 -gdb_120682,CCCC1NC1C#CC,2.36731,0.77055,0.618,1.1792,93.24,-0.2311,0.0454,0.2765,1899.2711,0.192412,-367.171714,-367.16078,-367.159836,-367.20987,38.07,-2077.135111152,-2089.827108186,-2102.275004219,-1931.7149204741 -gdb_120683,CCCC1OC1C#CC,2.40606,0.77849,0.62679,1.9554,89.3,-0.2434,0.0305,0.2739,1864.2261,0.179539,-387.054932,-387.044079,-387.043135,-387.093217,37.339,-2016.1242936091,-2027.9785661281,-2039.833466156,-1877.522615725 -gdb_120684,CCCN1CC1C#CC,2.35419,0.80961,0.6392,1.422,93.52,-0.2183,0.0428,0.2611,1840.5079,0.191913,-367.164839,-367.153929,-367.152985,-367.203273,38.003,-2072.820986777,-2085.5280440271,-2097.97594006,-1927.575243601 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-gdb_120697,CCCC1CN1C(N)=O,2.706,1.0357,0.82177,3.1807,80.52,-0.243,0.0423,0.2853,1467.5063,0.182197,-420.429247,-420.419274,-420.41833,-420.464599,36.589,-1953.459362342,-1965.864587763,-1977.7194877911,-1812.4009867231 -gdb_120698,CCCC1NC1C(C)=O,3.16013,0.80991,0.72544,3.7243,84.91,-0.2384,-0.0159,0.2225,1687.4789,0.192166,-404.350141,-404.339612,-404.338668,-404.386719,37.489,-2052.423806732,-2065.3693174021,-2077.817213435,-1905.7573831801 -gdb_120699,CCCC1NC1C(N)=O,3.24914,0.81687,0.72673,4.5512,81.22,-0.2407,0.0228,0.2635,1644.0799,0.181751,-420.420958,-420.410448,-420.409504,-420.457603,37.253,-1948.257940241,-1960.326193329,-1972.1810933571,-1808.0109337591 -gdb_120700,CCCC1OC1C(C)=O,2.84986,0.82856,0.77154,2.025,80.06,-0.2466,-0.024,0.2225,1611.8358,0.179152,-424.232479,-424.221961,-424.221017,-424.269286,36.89,-1990.8607812691,-2002.9246417941,-2014.7795418221,-1851.0756214111 -gdb_120701,CCCC1OC1C(N)=O,2.98941,0.84407,0.77752,2.6699,76.16,-0.2474,0.016,0.2634,1567.6634,0.169581,-440.308486,-440.29848,-440.297536,-440.344227,36.089,-1889.9516864881,-1901.447651368,-1912.709555391,-1755.874976003 -gdb_120702,CCCN1CC1C(C)=O,3.18416,0.83673,0.74893,1.6121,85.65,-0.2261,-0.0233,0.2028,1644.565,0.1918,-404.344331,-404.33386,-404.332916,-404.380653,37.402,-2048.777979442,-2061.7598856341,-2074.207781667,-1901.950913586 -gdb_120703,CCCN1CC1C(N)=O,3.1608,0.85227,0.76258,2.6709,81.64,-0.2233,0.0156,0.2389,1589.7987,0.181541,-420.415984,-420.405636,-420.404692,-420.452081,37.081,-1945.136710475,-1957.3066200211,-1969.161520049,-1804.5458290611 -gdb_120704,CC[NH2+]C1CC1C([O-])=O,2.51207,1.10211,0.87775,6.2838,76.64,-0.2466,0.0261,0.2727,1384.7877,0.171165,-440.309032,-440.299761,-440.298816,-440.343842,34.067,-1890.2943064021,-1902.2514903971,-1913.512766911,-1755.6333850381 -gdb_120705,CCOC1CC1C(C)=O,2.66336,0.98816,0.85749,2.6756,81.05,-0.239,-0.0065,0.2325,1482.9715,0.17919,-424.229216,-424.218771,-424.217826,-424.265944,36.803,-1988.8132194021,-2000.9228880841,-2012.777160603,-1848.9784863331 -gdb_120706,CCOC1CC1C(N)=O,2.22355,1.2216,0.95289,2.648,76.32,-0.2386,0.027,0.2655,1331.0457,0.169288,-440.297464,-440.28735,-440.286406,-440.333468,36.38,-1883.0352822901,-1894.4634761981,-1905.725380221,-1749.123606672 -gdb_120707,C[NH2+]CC1CC1C([O-])=O,2.47499,1.18743,0.91498,6.7719,76.67,-0.2374,0.0312,0.2687,1327.1518,0.171783,-440.301939,-440.292791,-440.291847,-440.336214,33.736,-1885.8433850651,-1897.8777526671,-1909.1396566901,-1750.8467463861 -gdb_120708,C[NH2+]CC1NC1C([O-])=O,2.60114,1.17698,0.91393,6.5688,73.54,-0.239,0.0211,0.2602,1309.9033,0.160197,-456.346054,-456.337085,-456.336141,-456.380193,32.787,-1764.921773256,-1776.1792847161,-1786.8481927341,-1636.2171673201 -gdb_120709,C[NH2+]CC1OC1C([O-])=O,2.6233,1.19737,0.93105,6.3022,69.61,-0.2512,0.006,0.2573,1278.5936,0.147219,-476.225914,-476.216998,-476.216054,-476.260081,32.114,-1701.8037804911,-1712.205997184,-1722.281909197,-1579.8543089401 -gdb_120710,COCC1CC1C(C)=O,3.25558,0.83226,0.74888,2.1862,81.5,-0.2413,-0.0144,0.2269,1614.5792,0.179924,-424.225413,-424.215003,-424.214059,-424.261899,36.502,-1986.4268026751,-1998.5584341721,-2010.4133342,-1846.4402124281 -gdb_120711,COCC1CC1C(N)=O,3.28788,0.8444,0.75702,3.3074,77.8,-0.2398,0.0264,0.2662,1564.7228,0.16934,-440.29681,-440.28626,-440.285315,-440.33433,36.298,-1882.6248914041,-1893.7794913881,-1905.040767902,-1749.6645194301 -gdb_120712,COCC1CN1C(C)=O,2.63173,1.17601,0.88681,3.1628,77.19,-0.2448,0.0075,0.2522,1348.5808,0.168164,-440.272484,-440.262119,-440.261174,-440.308987,35.728,-1867.3601074701,-1878.6307966191,-1889.892073133,-1733.7615588431 -gdb_120713,COCC1CN1C(N)=O,2.67837,1.20784,0.90962,3.6492,73.21,-0.2432,0.0362,0.2794,1293.6166,0.158311,-456.338322,-456.328526,-456.327582,-456.37368,34.965,-1760.0698736681,-1770.8084351851,-1781.4773432031,-1632.130201203 -gdb_120714,COCC1NC1C(C)=O,2.17577,1.16602,0.92137,2.9563,77.21,-0.2369,-0.0148,0.2221,1378.4849,0.168345,-440.262158,-440.251864,-440.25092,-440.298934,35.7,-1860.880449536,-1872.195691824,-1883.457595847,-1727.453210866 -gdb_120715,COCC1NC1C(N)=O,2.61557,1.12444,0.85266,4.6033,73.15,-0.2298,0.0279,0.2577,1364.2912,0.159079,-456.333165,-456.323541,-456.322597,-456.368458,34.62,-1756.8338097551,-1767.6803028201,-1778.349210838,-1628.853349205 -gdb_120716,COCC1OC1C(C)=O,2.97949,0.84467,0.79307,1.6313,73.59,-0.2503,-0.0277,0.2226,1536.8029,0.155123,-460.142237,-460.131929,-460.130985,-460.17898,35.174,-1797.8998812421,-1808.3177856601,-1818.9866936781,-1671.1894989081 -gdb_120717,COCC1OC1C(N)=O,2.19721,1.3046,1.00432,2.0433,67.89,-0.2539,0.0101,0.2639,1226.5983,0.145804,-476.217762,-476.208009,-476.207064,-476.253131,34.422,-1696.6883271231,-1706.565318783,-1716.640603287,-1575.49312139 -gdb_120718,NC(=O)C1CC1CCO,3.11911,0.81676,0.7308,3.7023,76.81,-0.2486,0.0246,0.2732,1588.3739,0.170268,-440.305434,-440.295265,-440.29432,-440.341331,36.581,-1888.03652902,-1899.430209933,-1910.691486447,-1754.0577099391 -gdb_120719,NC(=O)C1CN1CCO,3.77525,0.87011,0.82427,4.3247,73.92,-0.2301,0.0112,0.2413,1441.9454,0.158296,-456.337164,-456.32715,-456.326206,-456.373285,35.623,-1759.343218246,-1769.944982801,-1780.613890819,-1631.882335148 -gdb_120720,NC(=O)C1NC1CCO,3.30546,0.81369,0.72661,4.7218,73.85,-0.2423,0.021,0.2633,1577.4137,0.158399,-456.340123,-456.329917,-456.328973,-456.376351,35.947,-1761.200017377,-1771.6813002041,-1782.350208222,-1633.806277742 -gdb_120721,NC(=O)C1OC1CCO,3.05558,0.83373,0.77022,2.3147,68.76,-0.2524,0.0099,0.2623,1509.332,0.146306,-476.227917,-476.218209,-476.217265,-476.263361,34.741,-1703.060681018,-1712.965910583,-1723.041822596,-1581.91253846 -gdb_120722,NC(=O)N1CC1CCO,2.44651,1.31231,0.92604,5.5344,73.72,-0.235,0.0282,0.2632,1269.2915,0.159447,-456.355178,-456.345901,-456.344957,-456.389806,34.398,-1770.647165372,-1781.7114040601,-1792.380312078,-1642.249411337 -gdb_120723,[NH3+]CCC1CC1C([O-])=O,1.75831,1.29895,0.93076,3.1454,78.57,-0.256,-0.0065,0.2495,1369.6753,0.166532,-440.287822,-440.276133,-440.275188,-440.325832,40.299,-1876.9848405121,-1887.4247077451,-1898.6859842591,-1744.3319479481 -gdb_120724,[NH3+]CCC1NC1C([O-])=O,2.62381,1.24987,1.04768,6.5206,72.43,-0.2411,0.0219,0.263,1202.9717,0.161016,-456.349898,-456.341204,-456.340259,-456.383302,32.858,-1767.3339178521,-1778.7639942871,-1789.4322747961,-1638.1680928011 -gdb_120725,[NH3+]CCC1OC1C([O-])=O,2.69751,1.26307,1.07028,6.0664,68.59,-0.2516,0.0087,0.2603,1172.5666,0.148135,-476.232425,-476.223824,-476.22288,-476.265721,32.171,-1705.8894915901,-1716.489373618,-1726.565285631,-1583.3934597 -gdb_120726,[NH3+]CCN1CC1C([O-])=O,2.37762,1.39821,1.02218,5.6281,72.35,-0.2321,0.0211,0.2532,1194.6703,0.160277,-456.340429,-456.331626,-456.330682,-456.374214,32.878,-1761.392035131,-1772.7537130851,-1783.4226211031,-1632.4652910091 -gdb_120727,CC(C)C1CC1CCO,2.41018,0.86566,0.70996,1.3434,89.98,-0.2617,0.0761,0.3377,1711.7786,0.227156,-389.480705,-389.469588,-389.468644,-389.517372,40.854,-2282.6154432381,-2297.8582643571,-2312.085148405,-2116.2565322481 -gdb_120728,CC(C)C1CN1CCO,2.80767,0.91491,0.77196,3.0346,87.07,-0.2344,0.0772,0.3116,1586.3354,0.215998,-405.518946,-405.508355,-405.507411,-405.554808,39.292,-2158.0078435631,-2172.6915541631,-2186.325442206,-1997.521161795 -gdb_120729,CC(C)C1OC1CCO,2.53588,0.84891,0.71314,2.825,82.6,-0.2577,0.07,0.3277,1681.5204,0.203033,-425.408511,-425.397546,-425.396601,-425.445557,39.254,-2100.979825643,-2114.540295133,-2127.580559662,-1947.973678664 -gdb_120730,CC(C)N1CC1CCO,2.60162,0.88049,0.73024,0.8384,87.22,-0.2219,0.0747,0.2966,1653.3635,0.215058,-405.51672,-405.505725,-405.50478,-405.553448,40.057,-2156.6110085291,-2171.041205493,-2184.674466027,-1996.667749555 -gdb_120731,CC(O)C1CC1CCO,3.02486,0.74909,0.66131,2.5474,82.89,-0.2562,0.0764,0.3326,1776.0078,0.203524,-425.406886,-425.395882,-425.394937,-425.443756,39.711,-2099.9601235181,-2113.4961201571,-2126.536384686,-1946.8435349551 -gdb_120732,CC(O)C1CN1CCO,3.55384,0.82736,0.7223,2.7044,79.64,-0.2319,0.0669,0.2988,1615.0955,0.192245,-441.443307,-441.432767,-441.431823,-441.479689,38.364,-1974.210457463,-1987.148438025,-1999.596334058,-1827.1650184751 -gdb_120733,CC(O)C1NC1CCO,3.12306,0.73186,0.66424,3.1311,79.62,-0.2457,0.0711,0.3168,1768.0958,0.192219,-441.449799,-441.438889,-441.437944,-441.48699,38.877,-1978.284245891,-1990.990048123,-2003.437316647,-1831.746461684 -gdb_120734,CC(O)C1OC1CCO,3.18167,0.73113,0.67963,0.5018,76.05,-0.2636,0.0697,0.3332,1735.7408,0.179333,-461.332959,-461.322112,-461.321168,-461.370395,38.13,-1917.2370328261,-1929.093815381,-1940.9487154091,-1777.590552457 -gdb_120735,CCCC1CC1C(C)C,2.8889,0.73393,0.65873,0.1029,97.28,-0.2614,0.0873,0.3486,1910.952,0.2506,-353.561452,-353.55009,-353.549146,-353.598334,42.086,-2469.61814531,-2486.4849597211,-2501.897835779,-2290.2792106551 -gdb_120736,CCCC1CC1C(C)O,3.22428,0.76073,0.68564,1.4501,90.14,-0.2566,0.0766,0.3332,1802.3707,0.227387,-389.486355,-389.475358,-389.474414,-389.523096,40.657,-2286.1608690881,-2301.4789912871,-2315.705875335,-2119.8483937641 -gdb_120737,CCCC1NC1C(C)O,3.47082,0.77396,0.70158,2.7223,86.77,-0.2472,0.0673,0.3145,1751.32,0.216798,-405.534609,-405.524072,-405.523128,-405.570637,39.107,-2167.83651703,-2182.5541131161,-2196.188001159,-2007.454001756 -gdb_120738,CCCC1OC1C(C)C,3.0267,0.72996,0.67973,1.6391,90.27,-0.2556,0.0878,0.3434,1860.5831,0.226555,-389.48979,-389.478606,-389.477662,-389.526826,40.509,-2288.3163625031,-2303.5171405191,-2317.744024567,-2122.1890023341 -gdb_120739,CCCC1OC1C(C)O,3.53691,0.78833,0.71265,1.7472,83.04,-0.2604,0.0848,0.3452,1714.1029,0.20364,-425.416571,-425.405987,-425.405043,-425.452907,38.665,-2106.037548183,-2119.837098602,-2132.87799064,-1952.585869814 -gdb_120740,CCCN1CC1C(C)O,3.27543,0.79073,0.71567,1.5892,87.15,-0.2169,0.0718,0.2887,1730.3154,0.215548,-405.520152,-405.509304,-405.50836,-405.556547,39.776,-2158.764619417,-2173.287060204,-2186.920948247,-1998.6123999461 -gdb_120741,CCOC1CC1C(C)C,2.34023,0.96683,0.79131,0.9539,90.61,-0.2341,0.0791,0.3132,1620.8036,0.226348,-389.479664,-389.468563,-389.467619,-389.516476,40.581,-2281.9622063691,-2297.2150676321,-2311.44195168,-2115.694284184 -gdb_120742,CCOC1CC1C(C)O,3.01592,0.86513,0.78566,2.093,83.14,-0.2383,0.078,0.3163,1593.6379,0.202989,-425.403405,-425.392601,-425.391657,-425.44009,39.349,-2097.7757646891,-2111.4372631281,-2124.478155166,-1944.543086961 -gdb_120743,COCC1CC1C(C)C,3.04192,0.7619,0.68277,0.9862,90.9,-0.2484,0.0834,0.3318,1805.1882,0.22676,-389.473674,-389.46253,-389.461586,-389.510532,40.305,-2278.2034274591,-2293.4293058351,-2307.656189883,-2111.9643706881 -gdb_120744,COCC1CC1C(C)O,3.46484,0.78456,0.70731,1.3022,83.72,-0.2417,0.073,0.3146,1705.6873,0.20358,-425.398911,-425.388136,-425.387191,-425.435479,38.9,-2094.9557392431,-2108.635435443,-2121.675699972,-1941.6496429621 -gdb_120745,COCC1CN1C(C)C,2.28585,1.04793,0.92928,1.9967,87.37,-0.217,0.0743,0.2913,1470.1059,0.214957,-405.509944,-405.49905,-405.498106,-405.546167,39.426,-2152.3590075451,-2166.8525829181,-2180.486470961,-1992.098856526 -gdb_120746,COCC1NC1C(C)C,3.17485,0.74816,0.67853,1.2822,87.52,-0.2447,0.079,0.3237,1804.0022,0.215454,-405.517198,-405.506176,-405.505232,-405.554076,39.462,-2156.910957831,-2171.324212052,-2184.958100095,-1997.0618252071 -gdb_120747,COCC1NC1C(C)O,3.76499,0.7836,0.71392,2.0195,80.32,-0.2464,0.0682,0.3146,1677.1361,0.192748,-441.446201,-441.435818,-441.434874,-441.482325,37.45,-1976.026468509,-1989.062967984,-2001.510864017,-1828.819132199 -gdb_120748,COCC1OC1C(C)C,3.22355,0.74918,0.68736,2.5049,83.71,-0.2539,0.0814,0.3354,1779.7972,0.202464,-425.400023,-425.389007,-425.388063,-425.437191,38.819,-2095.653529251,-2109.1819957821,-2122.22288782,-1942.72393837 -gdb_120749,COCC1OC1C(C)O,3.84256,0.79468,0.7219,1.8056,76.61,-0.2534,0.078,0.3314,1647.0067,0.179736,-461.326866,-461.316501,-461.315557,-461.363022,36.94,-1913.4136204891,-1925.5728623821,-1937.4277624101,-1772.9639286 -gdb_120750,CCCC1CC1C1CC1,3.31331,0.72167,0.6426,0.0951,94.66,-0.2425,0.0887,0.3311,1882.3106,0.228493,-352.336377,-352.326069,-352.325125,-352.372728,38.375,-2328.7241770491,-2344.4752804581,-2358.702164506,-2162.4229968871 -gdb_120751,CCCC1CC1C1CO1,3.11388,0.84815,0.74264,1.6225,86.59,-0.2602,0.0876,0.3478,1643.6291,0.204978,-388.260841,-388.250955,-388.250011,-388.296442,36.347,-2144.9914243761,-2159.2296035861,-2172.270495624,-1991.3345505641 -gdb_120752,CCCC1CC1N1CC1,3.35116,0.76427,0.68081,1.0802,91.87,-0.231,0.0875,0.3185,1783.4065,0.216623,-368.37209,-368.362006,-368.361062,-368.408037,37.323,-2202.5302346221,-2217.5327197941,-2231.166607837,-2042.3529147911 -gdb_120753,CCCC1CN1C1CC1,3.30717,0.80826,0.71859,1.2346,90.42,-0.208,0.0895,0.2975,1706.0494,0.216763,-368.367531,-368.357501,-368.356557,-368.403361,37.428,-2199.669421091,-2214.7057917491,-2228.339679792,-2039.4186827071 -gdb_120754,CCCC1NC1C1CN1,3.22339,0.84658,0.751,2.7402,86.54,-0.2321,0.0691,0.3012,1633.1012,0.206747,-384.423761,-384.413987,-384.413043,-384.459265,36.079,-2086.350080817,-2100.6579135261,-2113.698805564,-1932.2721484661 -gdb_120755,CCCC1NC1C1CO1,3.69568,0.70695,0.64007,2.5404,83.86,-0.2458,0.0727,0.3185,1820.2226,0.193302,-404.302439,-404.292538,-404.291594,-404.338564,35.743,-2022.490372414,-2035.829958736,-2048.277854769,-1875.5396872851 -gdb_120756,CCCC1OC1C1CC1,3.76351,0.70541,0.65169,1.7233,87.86,-0.2524,0.0884,0.3407,1847.0035,0.204631,-388.264759,-388.254739,-388.253795,-388.300839,36.689,-2147.4500046381,-2161.604097642,-2174.64498968,-1994.093707637 -gdb_120757,CCCC1OC1C1CN1,3.22112,0.87283,0.77105,1.6961,82.76,-0.2438,0.0861,0.3299,1585.7999,0.193986,-404.306088,-404.29642,-404.295476,-404.341432,35.343,-2024.7801527551,-2038.2659486741,-2050.713844707,-1877.339383097 -gdb_120758,CCCC1OC1C1CO1,3.07429,0.90318,0.78368,1.7718,79.76,-0.2627,0.0772,0.3399,1550.1661,0.180824,-424.185481,-424.175816,-424.174871,-424.221093,34.727,-1961.3691132871,-1973.968238989,-1985.822511508,-1820.834080174 -gdb_120759,CCCN1CC1C1CN1,3.48964,0.75556,0.66862,0.6827,88.12,-0.221,0.0774,0.2983,1771.69,0.205622,-384.411103,-384.401153,-384.400209,-384.446989,36.389,-2078.4070718951,-2092.6044630201,-2105.645355058,-1924.568847982 -gdb_120760,CCCN1CC1C1CO1,3.26063,0.87153,0.76484,1.4631,83.51,-0.2243,0.0887,0.313,1587.7704,0.193097,-404.293679,-404.283934,-404.28299,-404.329122,35.451,-2016.993393574,-2030.4308713001,-2042.878767333,-1869.614747307 -gdb_120761,CCOC1CC1C1CC1,3.12482,0.8306,0.72449,0.9977,88.22,-0.2399,0.0884,0.3284,1685.5541,0.204437,-388.25532,-388.245337,-388.244393,-388.291249,36.774,-2141.526947187,-2155.704258024,-2168.745150062,-1988.075896327 -gdb_120762,CCOC1CC1C1CO1,3.24889,0.82342,0.72098,2.3854,80.85,-0.2502,0.0844,0.3347,1639.8601,0.180519,-424.178335,-424.168599,-424.167655,-424.214162,35.021,-1956.8849339731,-1969.439506536,-1981.294406564,-1816.4848152951 -gdb_120763,CCOC1CC1N1CC1,2.9597,1.05795,0.94031,2.0477,83.32,-0.2089,0.0792,0.2881,1375.7904,0.192996,-404.281107,-404.271504,-404.27056,-404.316261,35.676,-2009.1043504261,-2022.63093443,-2035.078830463,-1861.544354058 -gdb_120764,COCC1CC1C1CC1,3.51378,0.74939,0.66771,1.0051,88.21,-0.2467,0.0856,0.3323,1773.2667,0.204689,-388.248641,-388.238567,-388.237623,-388.284931,36.575,-2137.3358145761,-2151.4560220941,-2164.496914132,-1984.111294465 -gdb_120765,COCC1CC1C1CO1,3.30351,0.87855,0.77295,1.7023,80.15,-0.2453,0.0869,0.3322,1546.3699,0.181167,-424.172972,-424.16332,-424.162376,-424.208463,34.569,-1953.5196032061,-1966.1268865251,-1977.981786553,-1812.908641504 -gdb_120766,COCC1CC1N1CC1,3.58417,0.7895,0.70699,1.5011,85.34,-0.2321,0.086,0.3181,1681.6783,0.192901,-404.284392,-404.274558,-404.273614,-404.320187,35.511,-2011.1657174911,-2024.547346916,-2036.995242949,-1864.007954392 -gdb_120767,COCC1CN1C1CC1,2.55327,1.06534,0.88686,2.0504,84.61,-0.2211,0.0801,0.3013,1433.9162,0.193037,-404.284247,-404.274514,-404.273569,-404.319543,35.579,-2011.074728686,-2024.51973652,-2036.967005044,-1863.603838596 -gdb_120768,COCC1NC1C1CC1,2.54615,0.9504,0.75015,0.5046,84.2,-0.2402,0.0757,0.3159,1591.8796,0.193527,-404.291512,-404.281638,-404.280693,-404.327716,35.655,-2015.633581571,-2028.990110636,-2041.43737916,-1868.7324696531 -gdb_120769,COCC1NC1C1CN1,2.92894,0.96367,0.82079,2.0826,79.74,-0.2341,0.0676,0.3017,1480.8788,0.183051,-420.334818,-420.325305,-420.32436,-420.370281,34.267,-1894.204314981,-1906.898194542,-1918.752467061,-1753.215592861 -gdb_120770,COCC1NC1C1CO1,4.22817,0.75872,0.70935,1.3596,76.5,-0.2433,0.0693,0.3126,1625.1115,0.169661,-440.212819,-440.203203,-440.202259,-440.248753,33.966,-1829.9197829851,-1841.660476375,-1852.922380398,-1695.964181737 -gdb_120771,COCC1OC1C1CC1,4.0136,0.72271,0.66286,2.6126,81.18,-0.2525,0.0844,0.3369,1763.2339,0.180518,-424.17503,-424.165194,-424.16425,-424.211139,35,-1954.811016728,-1967.302838391,-1979.157738419,-1814.5878555881 -gdb_120772,COCC1OC1C1CN1,3.16178,0.92303,0.8038,0.8778,76,-0.2463,0.0728,0.319,1490.7204,0.17013,-440.215774,-440.206296,-440.205352,-440.251286,33.605,-1831.7740720801,-1843.601361712,-1854.863265735,-1697.553662034 -gdb_120773,COCC1OC1C1CO1,3.33302,0.91657,0.79728,2.0762,73.12,-0.25,0.0687,0.3187,1478.3649,0.156917,-460.096156,-460.086727,-460.085783,-460.131585,32.983,-1768.9836390131,-1779.953123842,-1790.62203186,-1641.448709853 -gdb_120774,OCCC1CC1C1CC1,3.3786,0.72079,0.64173,1.3225,87.37,-0.2449,0.0804,0.3252,1810.3994,0.205095,-388.256587,-388.246496,-388.245552,-388.292792,37.098,-2142.3220010901,-2156.431540955,-2169.472432993,-1989.044142714 -gdb_120775,OCCC1CC1C1CO1,3.17389,0.84276,0.73945,2.6653,78.98,-0.252,0.0822,0.3341,1578.1254,0.181791,-424.181555,-424.171971,-424.171027,-424.216823,34.995,-1958.9055129531,-1971.555466884,-1983.410366912,-1818.1546167441 -gdb_120776,OCCC1CC1N1CC1,3.42413,0.76288,0.6796,1.6717,84.59,-0.2322,0.0817,0.3139,1713.5489,0.193282,-404.292058,-404.282213,-404.281268,-404.327733,36.034,-2015.9762014851,-2029.3509283111,-2041.798196835,-1868.7431373061 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-gdb_120789,CCCC1CN1CC#N,4.70624,0.63428,0.5948,5.0265,84.83,-0.2485,0.0268,0.2754,1896.9608,0.181523,-383.254388,-383.244284,-383.24334,-383.29067,35.844,-1980.409618874,-1992.7332681251,-2004.588168153,-1840.190850297 -gdb_120790,CCCC1NC1CC#N,4.55779,0.6218,0.59009,4.6879,84.7,-0.2624,0.0377,0.3002,1923.607,0.182192,-383.268725,-383.258607,-383.257663,-383.305226,35.882,-1989.4062154071,-2001.721079532,-2013.57597956,-1849.324871301 -gdb_120791,CCCC1OC1CC#C,4.4916,0.63516,0.60606,1.9893,86.19,-0.2582,0.0517,0.31,1910.7941,0.179544,-387.042462,-387.032044,-387.031099,-387.079082,37.29,-2008.2992563791,-2020.426495313,-2032.280767832,-1868.6527760101 -gdb_120792,CCCC1OC1CC#N,4.45837,0.63615,0.60613,5.1213,81.05,-0.2807,0.0301,0.3108,1875.9738,0.169324,-403.15008,-403.140042,-403.139098,-403.186521,35.178,-1927.2263485971,-1938.702860698,-1949.964764721,-1793.8449180841 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-gdb_120801,COCC1NC1CC#C,5.20323,0.6289,0.596,1.478,83.33,-0.2482,0.0536,0.3018,1881.3389,0.16847,-403.07072,-403.060438,-403.059494,-403.107187,36.274,-1877.427234357,-1888.750634262,-1900.012538285,-1744.062119078 -gdb_120802,COCC1NC1CC#N,5.17717,0.62945,0.597,4.4571,78.16,-0.2646,0.0328,0.2975,1844.5316,0.158255,-419.179175,-419.169271,-419.168327,-419.215498,34.146,-1796.879551608,-1807.5509696621,-1818.21987768,-1669.8014490001 -gdb_120803,COCC1OC1CC#C,5.1904,0.63925,0.6083,2.6256,79.59,-0.2591,0.0463,0.3054,1842.1209,0.155457,-422.952352,-422.942118,-422.941174,-422.988999,35.584,-1815.4211875401,-1825.886155133,-1836.555063151,-1688.906588014 -gdb_120804,COCC1OC1CC#N,5.16733,0.63931,0.60793,5.285,74.47,-0.2708,0.0246,0.2953,1808.3414,0.145217,-439.059486,-439.049629,-439.048685,-439.095969,33.483,-1734.0445654021,-1743.856923635,-1753.932835648,-1613.804428367 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-gdb_120865,OCCC1OC1CCO,3.35816,0.61912,0.56496,1.344,76.33,-0.2626,0.0775,0.3401,1977.4612,0.180199,-461.328216,-461.317492,-461.316547,-461.365407,37.279,-1914.2607576391,-1926.194723801,-1938.04899632,-1774.460537565 -gdb_120866,CC12CC(CCO)C1N2,4.80538,0.74791,0.7093,2.6788,83.05,-0.2464,0.0774,0.3237,1657.8973,0.1937,-404.307245,-404.29755,-404.296606,-404.342077,36.111,-2025.5061806681,-2038.9750338441,-2051.422929877,-1877.7441264021 -gdb_120867,CC12CC(CCO)C1O2,4.90867,0.75635,0.72068,2.9649,79.47,-0.2447,0.0804,0.3251,1626.6301,0.180651,-424.189895,-424.180228,-424.179284,-424.224742,35.636,-1964.138938013,-1976.7368086971,-1988.591708725,-1823.1238605151 -gdb_120868,CC12CC1C(CCO)C2,4.65655,0.74536,0.70438,1.5139,86.64,-0.243,0.0816,0.3247,1686.1873,0.205003,-388.262537,-388.252684,-388.25174,-388.297479,37.006,-2146.0556796401,-2160.3145666471,-2173.355458685,-1991.9852773971 -gdb_120869,CC12CC1C(CCO)O2,4.42529,0.80164,0.75178,2.3848,79.32,-0.2326,0.0781,0.3107,1575.9303,0.180944,-424.185796,-424.176234,-424.17529,-424.22045,35.622,-1961.5667786221,-1974.2305377511,-1986.0854377791,-1820.4305918871 -gdb_120870,CC12CN1C(CCO)C2,4.67173,0.79899,0.75374,0.6275,82.78,-0.2259,0.0814,0.3073,1583.5211,0.193422,-404.303625,-404.293925,-404.292981,-404.338409,36.201,-2023.2345980881,-2036.7003137191,-2049.148209752,-1875.44242339 -gdb_120871,CCCC1CC2(C)CC12,4.53302,0.74883,0.708,0.3104,93.95,-0.2403,0.0883,0.3286,1755.7901,0.228396,-352.342602,-352.332535,-352.331591,-352.377684,38.29,-2332.630420574,-2348.5327536521,-2362.7596377,-2165.532931491 -gdb_120872,CCCC1CC2(C)OC12,4.75822,0.76043,0.72542,1.7897,86.73,-0.2421,0.0905,0.3326,1693.9951,0.204086,-388.270234,-388.260358,-388.259414,-388.305218,36.909,-2150.8856164131,-2165.1300707131,-2178.170962751,-1996.8415695481 -gdb_120873,CCCC1CC2(O)CC12,4.62924,0.75025,0.71064,1.1003,86.27,-0.2452,0.0826,0.3277,1689.8586,0.204747,-388.26488,-388.255099,-388.254155,-388.299682,37.17,-2147.5259332271,-2161.8300008821,-2174.87089292,-1993.3676797241 -gdb_120874,CCCC1OC2(C)CC12,4.32403,0.81057,0.75971,1.417,86.95,-0.2273,0.0897,0.317,1638.0424,0.204217,-388.265756,-388.255934,-388.25499,-388.300629,36.917,-2148.0756311111,-2162.3539708971,-2175.394862935,-1993.9619307471 -gdb_120875,CCCN1CC2(O)CC12,4.88125,0.78112,0.73508,1.8828,83.59,-0.2028,0.0783,0.2811,1625.4984,0.192791,-404.297089,-404.287442,-404.286498,-404.33172,36.366,-2019.1331992641,-2032.6321728721,-2045.080068905,-1871.2450156891 -gdb_120876,CCOC1CC2(C)CC12,4.72587,0.81679,0.77163,1.0336,87.66,-0.2392,0.0881,0.3272,1610.0837,0.204414,-388.265684,-388.255888,-388.254944,-388.300654,36.675,-2148.0304504631,-2162.3251054831,-2175.365997521,-1993.977618472 -gdb_120877,CCOC1CC2(C)NC12,4.9471,0.81043,0.76686,2.1515,84.49,-0.2213,0.0786,0.2999,1601.1096,0.19286,-404.302321,-404.292639,-404.291695,-404.337249,35.952,-2022.4163263521,-2035.893337145,-2048.341233178,-1874.71451295 -gdb_120878,CCOC1CC2(C)OC12,5.07909,0.81246,0.77116,2.58,80.54,-0.2425,0.0832,0.3258,1578.9582,0.179945,-424.188211,-424.178579,-424.177634,-424.223153,35.325,-1963.0822128571,-1975.702046356,-1987.556318875,-1822.1267487141 -gdb_120879,CCOC1CC2(O)CC12,4.79885,0.82178,0.77755,1.2791,79.96,-0.2409,0.0806,0.3215,1541.6402,0.180775,-424.187472,-424.177972,-424.177028,-424.22213,35.545,-1962.6184837061,-1975.3211483931,-1987.176048421,-1821.4848070071 -gdb_120880,COCC1CC2(C)CC12,4.67071,0.78997,0.74463,0.79,87.52,-0.2435,0.0898,0.3333,1642.08,0.204706,-388.255764,-388.245946,-388.245002,-388.29071,36.475,-2141.805561183,-2156.0864110051,-2169.127303043,-1987.7376689761 -gdb_120881,COCC1CC2(C)CN12,4.92295,0.80756,0.75929,1.5397,83.64,-0.2273,0.0859,0.3131,1595.6525,0.193,-404.294721,-404.284991,-404.284047,-404.329666,35.731,-2017.647257952,-2031.0941483131,-2043.542044346,-1869.9561122031 -gdb_120882,COCC1CC2(C)NC12,4.79744,0.80022,0.75874,1.5762,84.19,-0.221,0.0808,0.3017,1604.184,0.19335,-404.296881,-404.287212,-404.286268,-404.331706,35.705,-2019.0026773921,-2032.4878458021,-2044.935741835,-1871.236230563 -gdb_120883,COCC1CC2(C)OC12,4.89314,0.80516,0.76607,1.0236,80.22,-0.2445,0.0923,0.3369,1577.2334,0.180378,-424.183211,-424.173585,-424.172641,-424.218085,35.096,-1959.944667857,-1972.5682664101,-1984.423166438,-1818.9465331021 -gdb_120884,COCC1CC2(O)CC12,4.76769,0.79303,0.74889,1.7325,79.87,-0.2482,0.082,0.3302,1575.0692,0.18101,-424.177992,-424.168445,-424.167501,-424.212682,35.378,-1956.6696983861,-1969.3428701501,-1981.197770178,-1815.5561019751 -gdb_120885,COCC1OC2(C)CC12,5.01766,0.81584,0.77467,1.0372,80.26,-0.2307,0.0742,0.3049,1564.5269,0.180537,-424.176371,-424.166804,-424.16586,-424.211164,35.064,-1955.6525062971,-1968.313127881,-1980.168027909,-1814.603543313 -gdb_120886,OCCC1CC2(O)CC12,4.75538,0.74684,0.70707,1.4026,79.02,-0.2477,0.0797,0.3275,1620.3393,0.181353,-424.184825,-424.175258,-424.174313,-424.219486,35.886,-1960.9574673831,-1973.618088967,-1985.472361486,-1819.825673211 -gdb_120887,OCCN1CC2(O)CC12,4.14032,0.89706,0.83661,1.492,76.09,-0.2203,0.0675,0.2878,1415.018,0.170311,-440.222037,-440.213118,-440.212174,-440.255885,34.2,-1835.704160947,-1847.88222811,-1859.144132133,-1700.439575925 -gdb_120888,CCCC1CC2(C1)CC2,5.20054,0.66442,0.64449,0.2141,94.69,-0.2591,0.0882,0.3473,1889.2018,0.228565,-352.341629,-352.331661,-352.330717,-352.377128,37.859,-2332.0198543171,-2347.9843107861,-2362.211194834,-2165.1840364871 -gdb_120889,CCCC1CC2(CC2)O1,4.43558,0.75324,0.72248,1.4313,87.37,-0.2226,0.0847,0.3074,1709.7693,0.204562,-388.26876,-388.25906,-388.258116,-388.304138,36.391,-2149.9606681471,-2164.3155640311,-2177.356456069,-1996.1638598281 -gdb_120890,CCCC1CC2(CO2)C1,5.45057,0.6638,0.64276,1.9512,87.18,-0.2563,0.0771,0.3334,1838.6677,0.204659,-388.268455,-388.258788,-388.257844,-388.30363,36.192,-2149.7692779021,-2164.1448815831,-2177.185773621,-1995.8450852561 -gdb_120891,CCCN1CC2(C1)CO2,5.82325,0.69191,0.66854,2.249,84.63,-0.2146,0.0833,0.2979,1763.4178,0.192763,-404.300486,-404.290931,-404.289987,-404.33546,35.239,-2021.264847337,-2034.8215517731,-2047.269447806,-1873.591899349 -gdb_120892,CCOC1CC2(C1)CC2,5.57966,0.70756,0.68932,0.9355,88.27,-0.2415,0.0845,0.3261,1756.6879,0.204531,-388.262999,-388.253296,-388.252352,-388.298283,36.317,-2146.345588798,-2160.698602155,-2173.739494193,-1992.489794633 -gdb_120893,CCOC1CC2(CN2)C1,5.6852,0.70904,0.69037,2.424,84.59,-0.2394,0.0785,0.3178,1726.1662,0.193373,-404.305291,-404.295787,-404.294843,-404.34032,35.382,-2024.2800280821,-2037.8687354771,-2050.31663151,-1876.641593089 -gdb_120894,CCOC1CC2(CO2)C1,5.77837,0.70934,0.6908,2.4052,80.73,-0.2508,0.0709,0.3218,1702.8848,0.180551,-424.188956,-424.179552,-424.178608,-424.223938,34.672,-1963.5497070621,-1976.3126126131,-1988.167512641,-1822.6193432791 -gdb_120895,COCC1CC2(C1)CC2,5.34467,0.6994,0.67664,0.9538,88.2,-0.2506,0.0904,0.341,1769.1643,0.204845,-388.254762,-388.245035,-388.244091,-388.290211,36.03,-2141.1767971651,-2155.514750306,-2168.555642344,-1987.4245419851 -gdb_120896,COCC1CC2(CC2)O1,5.27416,0.74156,0.7337,1.2418,80.43,-0.2266,0.0745,0.301,1647.2616,0.18079,-424.179555,-424.170068,-424.169123,-424.214878,34.606,-1957.6504949531,-1970.3613172571,-1982.215589776,-1816.9341117391 -gdb_120897,COCC1CC2(CO2)C1,5.62227,0.69899,0.67465,1.792,80.75,-0.2557,0.0776,0.3334,1719.2663,0.180881,-424.181564,-424.172134,-424.17119,-424.216677,34.384,-1958.9111605341,-1971.6577508511,-1983.512650879,-1818.0630004301 -gdb_120898,C1CC12CC(C2)CCO,5.39258,0.65892,0.63917,1.3679,87.32,-0.2604,0.0799,0.3403,1819.7552,0.205155,-388.261547,-388.251798,-388.250854,-388.296846,36.581,-2145.4344457301,-2159.758593673,-2172.799485711,-1991.5880642 -gdb_120899,OCCC1CC2(CC2)O1,4.58542,0.74205,0.71283,2.1329,79.72,-0.2276,0.0772,0.3048,1650.4459,0.18126,-424.188741,-424.179286,-424.178342,-424.223906,35.119,-1963.4147926271,-1976.1456952191,-1988.000595247,-1822.599262991 -gdb_120900,OCCC1CC2(CO2)C1,5.64771,0.65857,0.63781,2.7006,79.83,-0.258,0.0728,0.3308,1768.4603,0.181219,-424.188233,-424.178774,-424.17783,-424.223259,34.929,-1963.0960180551,-1975.824410611,-1987.679310639,-1822.1932646681 -gdb_120901,C1C2(N1)CN(C2)CCO,4.2685,0.84485,0.76827,0.777,80.68,-0.2167,0.062,0.2786,1524.2773,0.182599,-420.338373,-420.329111,-420.328167,-420.373233,34.436,-1896.435109476,-1909.286493796,-1921.141393824,-1755.0679994291 -gdb_120902,C1C2(CN1CCO)CO2,4.34824,0.84557,0.76773,1.7166,76.94,-0.2206,0.0614,0.282,1502.9136,0.16973,-440.221309,-440.212136,-440.211192,-440.256121,33.758,-1835.2473343951,-1847.266014272,-1858.527918295,-1700.5876680491 -gdb_120903,CC1C2C(CCO)CN12,3.22885,0.88212,0.80175,1.5374,82.09,-0.2239,0.0734,0.2973,1513.7298,0.193907,-404.292076,-404.282418,-404.281474,-404.327135,35.743,-2015.9874966471,-2029.4795676561,-2041.927463689,-1868.3678869241 -gdb_120904,CC1C2CC(CCO)C12,3.09731,0.8895,0.80052,1.3908,85.88,-0.2478,0.0815,0.3293,1534.8608,0.205584,-388.254253,-388.24453,-388.243586,-388.289207,36.563,-2140.8573950841,-2155.1978582611,-2168.238750299,-1986.794522949 -gdb_120905,CC1C2CC(CCO)N12,2.89125,1.00201,0.89022,0.5248,82.1,-0.2219,0.0808,0.3027,1408.7812,0.194151,-404.292558,-404.283049,-404.282105,-404.327234,35.679,-2016.2899559851,-2029.8755258351,-2042.323421868,-1868.4300103151 -gdb_120906,CC1C2OC(CCO)C12,3.21841,0.93697,0.8464,0.9913,78.83,-0.2337,0.0801,0.3139,1443.8899,0.181582,-424.175293,-424.165888,-424.164944,-424.209903,34.977,-1954.9760515951,-1967.738329637,-1979.593229665,-1813.812254464 -gdb_120907,CCCC1CC2C(C)C12,3.04311,0.89175,0.80281,0.2068,93.1,-0.2451,0.0832,0.3283,1600.3709,0.228981,-352.334287,-352.324345,-352.323401,-352.369388,37.85,-2327.4126832391,-2343.3934549421,-2357.62033899,-2160.3271168271 -gdb_120908,CCCC1CC2C(O)C12,3.183,0.91812,0.83103,1.4964,85.89,-0.2442,0.0764,0.3205,1520.1876,0.205593,-388.261838,-388.252247,-388.251303,-388.296427,36.472,-2145.6170508491,-2160.0403452141,-2173.081237252,-1991.3251379291 -gdb_120909,CCCC1OC2C(C)C12,2.98951,0.94561,0.85179,1.572,85.81,-0.2306,0.0783,0.3088,1507.729,0.204954,-388.254909,-388.24524,-388.244296,-388.289873,36.266,-2141.269040988,-2155.6433896511,-2168.684281689,-1987.212443943 -gdb_120910,CCCC1OC2C(O)C12,3.30975,0.96145,0.87596,1.6028,78.4,-0.233,0.0672,0.3003,1432.4973,0.181747,-424.18133,-424.172191,-424.171247,-424.215618,34.595,-1958.7643234281,-1971.693518864,-1983.548418892,-1817.398468399 -gdb_120911,CCOC1CC2C(C)C12,3.02948,1.02832,0.9013,0.9812,86.76,-0.2415,0.0827,0.3242,1433.0137,0.204927,-388.259854,-388.250151,-388.249206,-388.294773,36.255,-2144.3720729931,-2158.72508635,-2171.765350879,-1990.287238043 -gdb_120912,CCOC1CC2C(O)C12,3.18578,1.08251,0.95223,2.5275,78.98,-0.2372,0.0743,0.3115,1334.6787,0.182041,-424.188611,-424.179523,-424.178579,-424.222756,34.452,-1963.3332164571,-1976.2944148521,-1988.14931488,-1821.8776276411 -gdb_120913,CCOC1CC2C1N2C,4.60081,0.8079,0.80063,1.7786,83.91,-0.2291,0.0861,0.3153,1570.1251,0.192848,-404.290063,-404.28049,-404.279546,-404.324898,35.386,-2014.72432103,-2028.269730304,-2040.717626337,-1866.964149291 -gdb_120914,CCOC1CN2C(C)C12,3.16692,1.01811,0.90181,1.7139,82.99,-0.2281,0.0701,0.2982,1412.7708,0.193366,-404.296687,-404.287125,-404.286181,-404.331552,35.359,-2018.8809406461,-2032.433252519,-2044.881148552,-1871.139594177 -gdb_120915,CN1C2CC(CCO)C12,3.29498,0.88792,0.80775,2.1156,82.69,-0.2277,0.0788,0.3065,1500.47,0.193726,-404.287361,-404.277823,-404.276879,-404.322069,35.64,-2013.028791712,-2026.5961638011,-2039.044059834,-1865.18892633 -gdb_120916,COCC1CC2C(C)C12,3.16454,0.93426,0.84108,0.8875,86.78,-0.2476,0.0851,0.3327,1502.2497,0.205234,-388.247648,-388.237933,-388.236989,-388.282687,36.05,-2136.7126981391,-2151.0581813881,-2164.099073426,-1982.7031642691 -gdb_120917,COCC1CC2C(C)N12,3.2447,0.96166,0.86006,1.8057,83.08,-0.2236,0.0807,0.3042,1455.0318,0.193522,-404.284483,-404.274891,-404.273946,-404.319442,35.278,-2011.2228208101,-2024.7563074131,-2037.203575937,-1863.5404601871 -gdb_120918,COCC1CC2C(O)C12,3.3025,0.96723,0.8744,1.382,79.46,-0.2424,0.0757,0.3181,1419.2744,0.181807,-424.175644,-424.166263,-424.165319,-424.21022,34.702,-1955.196307254,-1967.9736455121,-1979.82854554,-1814.011174817 -gdb_120919,COCC1OC2C(C)C12,3.1303,0.98202,0.88456,1.2145,79.34,-0.2347,0.0717,0.3064,1423.5272,0.181187,-424.165795,-424.156366,-424.155422,-424.20068,34.472,-1949.0159711131,-1961.763188939,-1973.618088967,-1808.024738957 -gdb_120920,COCC1OC2C(O)C12,3.30044,1.00271,0.91392,0.645,71.64,-0.2364,0.0555,0.2919,1349.1576,0.157932,-460.091377,-460.082397,-460.081453,-460.125784,32.87,-1765.9847735021,-1777.2360098721,-1787.9049178901,-1637.808530144 -gdb_120921,OCCC1CC2C(O)C12,2.53192,1.38403,1.17519,3.1919,77.73,-0.2205,0.058,0.2786,1151.433,0.183167,-424.181111,-424.172224,-424.171279,-424.214537,34.463,-1958.6268989571,-1971.7142266611,-1983.56849918,-1816.72013117 -gdb_120922,OCCC1OC2C(O)C12,3.38591,0.94988,0.86698,1.8165,70.86,-0.2389,0.0607,0.2995,1374.9692,0.158387,-460.101118,-460.092208,-460.091263,-460.135247,33.337,-1772.0973386711,-1783.392500671,-1794.06078118,-1643.746647811 -gdb_120923,CC12CC1CC2CCO,3.15041,0.87128,0.79361,1.4061,86.15,-0.243,0.0816,0.3246,1555.6612,0.204957,-388.262461,-388.252586,-388.251642,-388.297444,37.05,-2146.007988956,-2160.2530707651,-2173.293962803,-1991.9633145821 -gdb_120924,CC12CC1OC2CCO,3.36617,0.88318,0.80822,2.357,78.81,-0.2329,0.0754,0.3083,1501.8667,0.180955,-424.181603,-424.172005,-424.171061,-424.216361,35.577,-1958.9356333851,-1971.57680219,-1983.4317022181,-1817.864707586 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-gdb_121097,COCC1COC(N)=N1,4.68299,0.81957,0.75884,0.9683,74.07,-0.2225,0.0578,0.2803,1529.6979,0.159882,-456.356689,-456.347317,-456.346373,-456.391907,33.37,-1771.5953314711,-1782.599956804,-1793.268864822,-1643.567807746 -gdb_121098,COCC1OCC(C)=C1,3.59571,0.85085,0.73361,1.4013,83.22,-0.2271,0.0232,0.2502,1617.0733,0.180946,-424.223535,-424.21364,-424.212696,-424.259108,35.052,-1985.2483407731,-1997.703139405,-2009.558039433,-1844.688834809 -gdb_121099,NC1=NC(CCO)CO1,3.74458,0.82257,0.71725,2.7832,73.47,-0.2241,0.0541,0.2782,1560.0012,0.160277,-456.363508,-456.354115,-456.35317,-456.3989,33.896,-1775.874315342,-1786.865762986,-1797.534043495,-1647.955978183 -gdb_121100,CC1CC(CCO)CO1,4.85364,0.68872,0.63682,1.338,82.62,-0.2387,0.0763,0.315,1801.3718,0.205442,-425.434352,-425.424173,-425.423229,-425.470378,36.814,-2117.1952857121,-2131.2489772761,-2144.289869314,-1963.5490795531 -gdb_121101,CC1CCC(CCO)C1,4.54518,0.67471,0.61824,1.4278,89.42,-0.2608,0.0795,0.3403,1881.8005,0.229569,-389.510548,-389.500181,-389.499237,-389.546533,38.347,-2301.342194325,-2317.0556471941,-2331.282531242,-2134.5553221971 -gdb_121102,CC1CCC(CCO)O1,3.33835,0.81441,0.69363,1.3928,82.7,-0.2484,0.0805,0.3289,1684.827,0.205493,-425.439915,-425.429722,-425.428778,-425.476362,36.839,-2120.6861182791,-2134.7310247171,-2147.7719167551,-1967.3040934091 -gdb_121103,CC1COC(CCO)C1,4.75594,0.7087,0.65731,1.3485,82.73,-0.2403,0.0831,0.3234,1772.3903,0.205464,-425.435507,-425.425308,-425.424364,-425.471687,36.849,-2117.920058607,-2131.961199991,-2145.002092029,-1964.370488834 -gdb_121104,CC1COC(CCO)O1,4.71207,0.75402,0.69036,1.9255,75.94,-0.2527,0.0817,0.3344,1670.4961,0.181488,-461.36549,-461.355555,-461.354611,-461.40135,35.227,-1937.6505281051,-1950.0795988681,-1961.934498896,-1797.0150935521 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-gdb_121113,CCCC1OCC(C)O1,4.59465,0.75615,0.69359,1.1112,83.29,-0.2493,0.0909,0.3402,1741.8594,0.204915,-425.446089,-425.435939,-425.434995,-425.48214,36.485,-2124.560358845,-2138.6322481701,-2151.6731402081,-1970.929840411 -gdb_121114,CCOC1CC(C)CO1,3.57105,0.8431,0.80498,0.6877,82.74,-0.2565,0.0854,0.3419,1593.5594,0.205555,-425.444447,-425.434535,-425.433591,-425.480301,36.204,-2123.5299890671,-2137.751225534,-2150.792117572,-1969.77585136 -gdb_121115,CCOC1CC(O)CO1,3.66726,0.84326,0.80248,1.2471,75.6,-0.2565,0.0663,0.3228,1538.3507,0.181894,-461.36586,-461.356178,-461.355234,-461.401658,35.057,-1937.8827064351,-1950.470536975,-1962.325437003,-1797.2083663241 -gdb_121116,CCOC1CCC(C)C1,3.42299,0.81033,0.76256,0.9281,90.11,-0.2431,0.0821,0.3252,1683.6253,0.22889,-389.511851,-389.501634,-389.50069,-389.548243,38.005,-2302.159838552,-2317.9674177711,-2332.194301819,-2135.628362587 -gdb_121117,CCOC1CCC(C)O1,3.10907,1.03927,0.91733,0.5424,82.03,-0.2533,0.0833,0.3366,1416.8258,0.205612,-425.445408,-425.435576,-425.434632,-425.481,36.264,-2124.1330252161,-2138.4044624031,-2151.445354441,-1970.2144801511 -gdb_121118,CCOC1CCC(O)C1,3.6411,0.81543,0.76556,2.1484,82.87,-0.2425,0.073,0.3155,1618.8692,0.205461,-425.43518,-425.425276,-425.424331,-425.471076,36.68,-2117.7148631641,-2131.9411197031,-2144.981384232,-1963.987080835 -gdb_121119,CCOC1COC(C)C1,2.71851,1.02368,0.92521,1.8045,82.83,-0.2369,0.0825,0.3194,1436.2802,0.204896,-425.434117,-425.42412,-425.423176,-425.470074,36.374,-2117.0478210971,-2131.215719299,-2144.256611337,-1963.358316817 -gdb_121120,COCC1CC(C)CO1,3.67787,0.8052,0.70557,1.046,83.11,-0.2411,0.0856,0.3267,1692.9942,0.205086,-425.427124,-425.416959,-425.416015,-425.463453,36.331,-2112.6596506601,-2126.7221273501,-2139.763019388,-1959.203579728 -gdb_121121,COCC1CC(O)CO1,3.068,0.98137,0.88385,1.5591,75.54,-0.2442,0.0695,0.3137,1416.5271,0.181873,-461.350903,-461.341236,-461.340292,-461.386134,34.853,-1928.4970543221,-1941.0942974971,-1952.949197525,-1787.4669166081 -gdb_121122,COCC1CCC(C)C1,4.23982,0.73549,0.68251,0.8478,90.11,-0.2499,0.0805,0.3304,1783.0966,0.229118,-389.504767,-389.494468,-389.493524,-389.541089,37.825,-2297.7145647961,-2313.4706882771,-2327.697572325,-2131.139163201 -gdb_121123,COCC1CCC(C)O1,3.78753,0.81518,0.75522,1.1513,83.11,-0.2431,0.0845,0.3275,1632.1562,0.205177,-425.431911,-425.421894,-425.42095,-425.467669,36.316,-2115.6635362431,-2129.818884265,-2142.859776303,-1961.8491576721 -gdb_121124,COCC1CCC(O)C1,3.12822,0.897,0.85562,1.0226,82.36,-0.2448,0.0702,0.315,1504.3236,0.206045,-425.429541,-425.419702,-425.418758,-425.464949,36.312,-2114.176339913,-2128.443384537,-2141.484276575,-1960.142333192 -gdb_121125,COCC1COC(C)C1,3.75777,0.80216,0.77291,1.5901,83.03,-0.2471,0.0846,0.3317,1623.0748,0.205513,-425.428792,-425.418866,-425.417921,-425.46457,36.04,-2113.706335672,-2127.9187870131,-2140.959051542,-1959.9045072811 -gdb_121126,COCC1COC(C)O1,3.8517,0.84478,0.79776,0.6868,76.05,-0.255,0.0867,0.3417,1542.473,0.181289,-461.358774,-461.349009,-461.348065,-461.394422,34.651,-1933.4361776611,-1945.9719249541,-1957.8268249821,-1792.6677112 -gdb_121127,COCC1OCC(C)O1,2.40252,1.26149,1.06706,1.098,75.38,-0.2453,0.0845,0.3298,1267.3463,0.18143,-461.355595,-461.345898,-461.344954,-461.391136,34.508,-1931.4413265501,-1944.019744455,-1955.874644483,-1790.605716626 -gdb_121128,OCCC1CC(O)CO1,3.08657,0.89833,0.85116,2.1457,75.08,-0.2439,0.0694,0.3133,1459.6419,0.182028,-461.358304,-461.348527,-461.347582,-461.393762,35.439,-1933.1412484311,-1945.669465616,-1957.523738135,-1792.25355526 -gdb_121129,OCCC1CCC(O)C1,3.64793,0.74798,0.70923,2.564,81.91,-0.2592,0.073,0.3322,1677.9223,0.206159,-425.434977,-425.425045,-425.424101,-425.4709,36.914,-2117.5874788371,-2131.7961651241,-2144.837057162,-1963.876639251 -gdb_121130,CC1(C)CCC1CCO,2.80472,0.84983,0.78258,1.2953,89.2,-0.2613,0.0798,0.341,1624.0292,0.227402,-389.486075,-389.475322,-389.474377,-389.521826,40.286,-2285.9851665681,-2301.4564009631,-2315.682657502,-2119.051457334 -gdb_121131,CC1(C)COC1CCO,2.98229,0.86402,0.79965,1.0847,82.27,-0.2427,0.0772,0.3199,1567.5773,0.203588,-425.410151,-425.399528,-425.398583,-425.446227,38.592,-2102.0089404031,-2115.784017971,-2128.8242825,-1948.3941096941 -gdb_121132,CC1(C)OCC1CCO,3.02308,0.83942,0.78282,1.9977,81.83,-0.2397,0.0757,0.3155,1584.9335,0.203335,-425.412929,-425.40227,-425.401326,-425.449004,38.781,-2103.7521604051,-2117.504647649,-2130.545539687,-1950.136702187 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-gdb_121601,CC(=O)C(=O)CCOC,4.54693,0.66403,0.58781,1.123,73.95,-0.2423,-0.084,0.1583,1877.6825,0.154407,-460.184817,-460.173843,-460.172899,-460.222932,36.375,-1824.6192144621,-1834.619197886,-1845.288105904,-1698.7697744761 -gdb_121602,COCCC(=O)C(=N)N,4.56027,0.67663,0.59606,2.0709,75.46,-0.2492,-0.0536,0.1956,1839.2425,0.156936,-456.358931,-456.348391,-456.347447,-456.395785,36.541,-1773.0022066491,-1783.2739014701,-1793.942809488,-1646.001287648 -gdb_121603,COCCC(=O)C(=O)N,4.58644,0.67324,0.59353,2.0857,70.38,-0.2432,-0.0648,0.1784,1823.3242,0.144712,-476.260848,-476.250391,-476.249447,-476.297782,35.616,-1723.7251798971,-1733.160405221,-1743.236317234,-1603.512025749 -gdb_121604,C(CC(=O)C(=N)N)CO,4.52922,0.63972,0.56685,1.7033,74.35,-0.241,-0.0579,0.183,1885.8454,0.157521,-456.363727,-456.353177,-456.352232,-456.400432,37.09,-1776.011739813,-1786.277159544,-1796.945440053,-1648.917321971 -gdb_121605,C(CO)NC(=O)C(=N)N,3.18198,0.88515,0.77079,2.5431,71.64,-0.243,-0.025,0.218,1492.6139,0.147653,-472.443676,-472.433561,-472.432617,-472.480282,35.755,-1677.57628551,-1687.225491403,-1697.301403416,-1556.797118244 -gdb_121606,C(COC(=O)C(=N)N)O,3.43252,0.86418,0.72432,1.2394,67.35,-0.2445,-0.0452,0.1993,1524.1636,0.134929,-492.313288,-492.303362,-492.302418,-492.349435,34.83,-1608.027580513,-1616.906832863,-1626.389748871,-1493.697950749 -gdb_121607,C(CO)NC(=N)C(=O)N,3.29787,0.86295,0.69924,2.6414,72.28,-0.2279,-0.0132,0.2147,1566.1898,0.147496,-472.442394,-472.432319,-472.431374,-472.478503,35.679,-1676.771818972,-1686.446125225,-1696.521409729,-1555.680779733 -gdb_121608,C(CC(=O)C(=O)N)CO,4.53819,0.64162,0.56799,0.573,69.79,-0.2411,-0.0622,0.1789,1863.4437,0.145046,-476.268582,-476.258082,-476.257138,-476.305599,36.118,-1728.578334503,-1737.98657694,-1748.062488953,-1608.417263602 -gdb_121609,C(CO)NC(=O)C(=O)N,3.30097,0.86576,0.71019,1.7439,67.83,-0.2366,-0.0257,0.2109,1538.1765,0.135581,-492.347,-492.337086,-492.336142,-492.383117,34.631,-1629.182163921,-1638.068946379,-1647.551862387,-1514.8337088871 -gdb_121610,C(COC(=O)C(=O)N)O,3.4053,0.88041,0.72594,2.5669,63.11,-0.2562,-0.0504,0.2059,1499.9048,0.122656,-512.213503,-512.20374,-512.202795,-512.249808,33.666,-1557.682533443,-1565.7755170161,-1574.6648095101,-1450.189614234 -gdb_121611,[NH3+]CCNC(=O)C([O-])=O,3.44081,0.67969,0.59002,7.1444,69.83,-0.189,0.0333,0.2223,1800.9015,0.13355,-492.295143,-492.284419,-492.283475,-492.333592,35.256,-1596.6414297081,-1605.0199298761,-1614.5028458841,-1483.756325662 -gdb_121612,[NH3+]CCOC(=O)C([O-])=O,2.72684,1.25061,0.99957,7.6074,62.39,-0.2587,-0.0356,0.2231,1185.6951,0.123867,-512.204976,-512.195966,-512.195021,-512.239359,31.762,-1552.3317642001,-1560.8972620501,-1569.7865545441,-1443.6327726931 -gdb_121613,OCCNC(=[NH2+])C([O-])=O,3.23307,0.88161,0.70968,9.5989,68.62,-0.2247,-0.0273,0.1974,1523.6541,0.135115,-492.317172,-492.307424,-492.30648,-492.352875,34.097,-1610.4648254691,-1619.4557744211,-1628.938690429,-1495.856581709 -gdb_121614,CC(C)C(=O)CCCO,4.10808,0.59523,0.57022,3.7186,83.2,-0.2393,-0.0079,0.2314,2042.555,0.202223,-425.450876,-425.439233,-425.438289,-425.489435,40.373,-2127.5642444281,-2140.699262816,-2153.740154854,-1975.507518566 -gdb_121615,CC(C)C(=O)NCCO,3.12698,0.75116,0.70964,3.4992,80.94,-0.2371,0.0396,0.2767,1729.8744,0.19244,-441.523962,-441.512777,-441.511833,-441.562061,39.264,-2024.822195858,-2037.3554331151,-2049.8033291481,-1878.8541898231 -gdb_121616,CC(C)C(=O)OCCO,3.10796,0.8069,0.78203,1.7073,75.9,-0.2657,0.0087,0.2745,1608.2936,0.179898,-461.401955,-461.391057,-461.390113,-461.439968,37.93,-1960.5326437901,-1972.357423386,-1984.212323414,-1821.2482361141 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-gdb_121821,CCCCC(C)(O)C=O,3.06879,0.71442,0.67415,2.9608,83.23,-0.2484,-0.0228,0.2256,1804.7612,0.201192,-425.446034,-425.434345,-425.4334,-425.483838,41.108,-2124.5258458501,-2137.6319988241,-2150.6722633531,-1971.9953506931 -gdb_121822,CCCOC(C)(C)C=O,3.63979,0.71461,0.69531,2.7755,83.15,-0.2505,-0.0246,0.226,1767.4298,0.200684,-425.43986,-425.428107,-425.427163,-425.481123,40.726,-2120.6516052841,-2133.717597682,-2146.75848972,-1970.2916637581 -gdb_121823,CCOCC(C)(C)C=O,2.87185,0.82548,0.75447,1.8656,83.61,-0.2492,-0.0198,0.2294,1650.8327,0.201321,-425.440173,-425.428686,-425.427742,-425.477365,40.3,-2120.8480156011,-2134.0809253931,-2147.121817431,-1967.933484936 -gdb_121824,CCOCC(C)(O)C=O,3.28979,0.79328,0.75231,3.182,76.68,-0.2522,-0.0285,0.2236,1621.0279,0.177825,-461.368055,-461.356891,-461.355946,-461.405436,38.936,-1939.2600886901,-1950.9179508921,-1962.772223411,-1799.5790953261 -gdb_121825,CC(C)(CCOC)C=O,3.36516,0.70326,0.6806,3.0786,83.78,-0.2479,-0.0194,0.2285,1779.3459,0.201445,-425.430809,-425.41925,-425.418305,-425.468579,40.21,-2114.9720213251,-2128.159750469,-2141.200014998,-1962.4201908621 -gdb_121826,COCCC(C)(O)C=O,3.32566,0.88251,0.83571,3.8744,76,-0.2441,-0.0202,0.2239,1477.7306,0.178536,-461.364411,-461.353572,-461.352628,-461.400817,38.486,-1936.9734458941,-1948.8352485211,-1960.690148549,-1796.680631255 -gdb_121827,CC(C)(CCCO)CO,3.78548,0.62327,0.61412,2.6423,85.68,-0.2619,0.071,0.3329,1930.5526,0.225643,-426.623552,-426.611513,-426.610568,-426.661032,43.256,-2235.5773685981,-2250.24099891,-2264.467255449,-2069.472598753 -gdb_121828,CC(C)(CO)OCCO,2.98032,0.82497,0.77405,1.9923,78.75,-0.2576,0.0655,0.3232,1596.337,0.202108,-462.550059,-462.538569,-462.537625,-462.587253,41.349,-2053.1266168121,-2066.357016568,-2079.397908606,-1899.957317493 -gdb_121829,CC(O)(CO)CCCO,3.99853,0.63071,0.62094,2.3261,78.37,-0.258,0.0593,0.3173,1874.7686,0.20273,-462.557421,-462.54594,-462.544996,-462.594296,41.55,-2057.7463380701,-2070.982385407,-2084.0232774451,-1904.37686338 -gdb_121830,CCC(C)(C)CCCO,3.64818,0.62122,0.61043,1.351,92.87,-0.2614,0.0752,0.3366,2007.444,0.249166,-390.699548,-390.6873,-390.686356,-390.73753,44.467,-2419.5987754111,-2435.9089893391,-2451.321865397,-2240.6940769841 -gdb_121831,CCC(C)(C)CCOC,3.66165,0.64897,0.63778,0.9487,93.64,-0.2489,0.0726,0.3216,1969.5511,0.248745,-390.692018,-390.679764,-390.678819,-390.730231,43.987,-2414.8736326411,-2431.1800815151,-2446.592330064,-2236.1138887931 -gdb_121832,CCC(C)(C)OCCO,2.22582,0.95461,0.8683,2.3551,85.68,-0.2569,0.0696,0.3264,1553.5561,0.225609,-426.628154,-426.616502,-426.615558,-426.665666,42.557,-2238.4651650161,-2253.3716413111,-2267.5985253591,-2072.380475459 -gdb_121833,CCC(C)(O)CCCO,3.89241,0.6319,0.61945,2.5979,85.9,-0.2596,0.0628,0.3224,1944.1726,0.225535,-426.63135,-426.619406,-426.618462,-426.668726,43.286,-2240.4706837801,-2255.1939274471,-2269.4208114951,-2074.300652999 -gdb_121834,CCC(C)(O)CCOC,3.91674,0.66052,0.64769,0.2986,86.54,-0.248,0.0626,0.3106,1905.1348,0.225185,-426.624251,-426.612331,-426.611387,-426.661651,42.797,-2236.0159973891,-2250.754301272,-2264.98118532,-2069.861026824 -gdb_121835,CCCCC(C)(C)CC,3.57619,0.62404,0.61334,0.0607,100.16,-0.2911,0.076,0.3671,2083.3237,0.272578,-354.77935,-354.76689,-354.765946,-354.817436,45.749,-2606.0084814781,-2623.9633964951,-2640.562264563,-2414.054105887 -gdb_121836,CCCCC(C)(C)CO,3.70889,0.62631,0.61728,1.3566,92.92,-0.2632,0.0718,0.335,2005.6763,0.2491,-390.703437,-390.6912,-390.690256,-390.740985,44.524,-2422.0391579121,-2438.3562744391,-2453.769150497,-2242.8621205791 -gdb_121837,CCCCC(C)(C)OC,2.7505,0.73664,0.68677,1.077,93.37,-0.2453,0.0795,0.3249,1882.7642,0.248562,-390.699387,-390.687177,-390.686233,-390.737245,44.225,-2419.4977464621,-2435.8318057321,-2451.24468179,-2240.515236919 -gdb_121838,CCCCC(C)(O)CC,3.81027,0.63485,0.62261,1.3,93.14,-0.2588,0.0643,0.3231,2018.8609,0.249013,-390.711392,-390.699263,-390.698319,-390.748829,44.541,-2427.0309920071,-2443.4158795061,-2458.828755564,-2247.7843011751 -gdb_121839,CCCCC(C)(O)CO,3.95775,0.63738,0.62745,2.2489,85.97,-0.2537,0.0621,0.3158,1943.7389,0.225978,-426.636237,-426.624456,-426.623512,-426.673355,42.984,-2243.5373202631,-2258.3628478971,-2272.5897319451,-2077.2053921601 -gdb_121840,CCCOC(C)(C)CC,2.49429,0.81449,0.73074,0.9127,93.3,-0.2438,0.0807,0.3245,1794.1301,0.248549,-390.704445,-390.692272,-390.691328,-390.742253,44.31,-2422.6716869841,-2439.028964087,-2454.441840145,-2243.657801991 -gdb_121841,CCCOC(C)(C)CO,3.67175,0.68614,0.672,0.4501,86.28,-0.2451,0.0717,0.3167,1852.3637,0.224876,-426.626734,-426.614636,-426.613692,-426.664584,43.177,-2237.5741022361,-2252.2007095171,-2266.427593565,-2071.701510721 -gdb_121842,CCC(C)(C)COCC,3.72513,0.69099,0.68062,0.9224,93.74,-0.2494,0.0778,0.3272,1887.1217,0.248688,-390.701654,-390.689473,-390.688529,-390.739335,44.027,-2420.9203093651,-2437.2725663961,-2452.685442454,-2241.826730729 -gdb_121843,CCOCC(C)(C)CO,3.83338,0.69366,0.68409,2.1675,86.58,-0.2494,0.0711,0.3205,1815.2197,0.225126,-426.624017,-426.611985,-426.611041,-426.661559,42.815,-2235.8691602831,-2250.537183158,-2264.764067206,-2069.8032959961 -gdb_121844,CCOCC(C)(C)OC,3.7712,0.71692,0.70514,0.2508,86.99,-0.2465,0.0822,0.3288,1798.6677,0.224606,-426.619512,-426.607499,-426.606554,-426.657241,42.579,-2233.0422322381,-2247.7221777841,-2261.948434323,-2067.0937121341 -gdb_121845,CCOCC(C)(O)CC,3.93569,0.70558,0.69553,2.1449,86.76,-0.2541,0.0765,0.3306,1820.7576,0.225484,-426.634145,-426.622382,-426.621438,-426.671359,42.591,-2242.2245714351,-2257.0613942311,-2271.288278279,-2075.952884196 -gdb_121846,CCOCC(C)(O)CO,2.9529,0.77845,0.72815,2.8815,79.19,-0.2564,0.0635,0.3198,1698.9148,0.202107,-462.556869,-462.545428,-462.544484,-462.593797,41.172,-2057.3999531021,-2070.661100799,-2083.701992837,-1904.0637363891 -gdb_121847,CC(C)(CCCO)OC,2.79206,0.73423,0.68547,1.4496,86.14,-0.2462,0.0784,0.3246,1809.8852,0.225193,-426.619364,-426.607392,-426.606448,-426.656947,42.936,-2232.9493609061,-2247.6550343211,-2261.881918369,-2066.909224488 -gdb_121848,CC(C)(CCOC)CO,3.80748,0.65118,0.64199,0.3909,86.4,-0.2494,0.0689,0.3183,1892.7749,0.225228,-426.616249,-426.604203,-426.603259,-426.653883,42.784,-2230.9946703711,-2245.6539081201,-2259.880792168,-2064.986536912 -gdb_121849,CC(C)(CCOC)OC,2.84856,0.76559,0.71307,1.5884,86.8,-0.2434,0.077,0.3204,1777.853,0.224721,-426.612109,-426.60008,-426.599136,-426.650034,42.497,-2228.396783111,-2243.066688513,-2257.293572561,-2062.5712547711 -gdb_121850,COCCC(C)(O)CO,4.07664,0.66251,0.65263,1.7231,79.39,-0.2454,0.0595,0.3049,1831.9047,0.202149,-462.549044,-462.537466,-462.536522,-462.586168,41.234,-2052.4896951771,-2065.6648741411,-2078.705766179,-1899.276470228 -gdb_121851,CCCOC(=NCC)C,2.74763,0.70888,0.58729,0.7254,90.7,-0.2398,0.0361,0.2759,2018.4741,0.214313,-405.570312,-405.558486,-405.557542,-405.609662,40.647,-2190.2404708571,-2204.1492078421,-2217.783095885,-2031.942540481 -gdb_121852,CCN=C(C)OCCO,3.29173,0.7187,0.62518,2.192,83.23,-0.2472,0.0276,0.2748,1855.5995,0.191319,-441.49222,-441.480855,-441.479911,-441.531298,38.985,-2004.90380518,-2017.3240908171,-2029.77198685,-1859.550130456 -gdb_121853,CC#CC(C)CCCO,3.82397,0.52562,0.47583,1.4405,92.23,-0.2406,0.0628,0.3034,2329.6875,0.202585,-388.270381,-388.258332,-388.257387,-388.310331,40.974,-2150.9778602361,-2163.8587374791,-2176.899002008,-2000.0500230651 -gdb_121854,CC#CC(C)OCCO,2.41303,0.76189,0.59993,2.3235,85.45,-0.2492,0.0392,0.2884,1893.3091,0.178954,-424.190348,-424.178928,-424.177984,-424.229491,38.911,-1964.42319959,-1975.9210469971,-1987.775947025,-1826.1039007561 -gdb_121855,CC#CC(O)CCCO,4.28834,0.52201,0.47948,3.1215,85.12,-0.2494,0.0403,0.2897,2282.2465,0.178931,-424.194506,-424.182711,-424.181767,-424.234027,39.772,-1967.0323820121,-1978.294913544,-1990.149813572,-1828.9502815801 -gdb_121856,CCCCC(C)C#CC,3.73285,0.5294,0.47896,0.1309,99.74,-0.2387,0.0646,0.3033,2407.8868,0.226027,-352.350288,-352.338042,-352.337098,-352.390106,42.25,-2337.453454748,-2351.9884457151,-2366.215329763,-2173.3278482891 -gdb_121857,CCCCC(O)C#CC,4.18819,0.52571,0.48266,1.8556,92.56,-0.2473,0.0415,0.2888,2359.7068,0.202336,-388.274807,-388.262787,-388.261843,-388.314567,41.061,-2153.7552150701,-2166.6542900741,-2179.695182112,-2002.7081511891 -gdb_121858,CCCOC(C)C#CC,3.43538,0.58662,0.51902,0.7433,93.21,-0.2401,0.049,0.289,2227.9236,0.201643,-388.266785,-388.254706,-388.253762,-388.307163,40.771,-2148.7213378721,-2161.583389845,-2174.624281883,-1998.062074553 -gdb_121859,CCOCC(C)C#CC,4.30234,0.561,0.5127,1.0218,93.11,-0.2425,0.0633,0.3057,2234.694,0.202073,-388.270708,-388.258715,-388.257771,-388.310496,40.564,-2151.1830556791,-2164.099073426,-2177.139965464,-2000.15356205 -gdb_121860,CCOCC(O)C#CC,1.90157,0.83408,0.60623,2.077,84.75,-0.248,0.0381,0.2861,1894.7944,0.178334,-424.190602,-424.178785,-424.177841,-424.230631,39.43,-1964.5825868761,-1975.8313132101,-1987.686213238,-1826.8192610161 -gdb_121861,COCCC(C)C#CC,3.79963,0.54937,0.49456,0.8764,93.12,-0.2414,0.0618,0.3032,2288.2569,0.202194,-388.262538,-388.250509,-388.249565,-388.3027,40.477,-2146.0563071491,-2158.9497345721,-2171.99062661,-1995.261501886 -gdb_121862,COCCC(O)C#CC,4.26702,0.54517,0.49817,1.0526,85.84,-0.2493,0.0383,0.2876,2240.9374,0.178565,-424.187195,-424.175412,-424.174468,-424.226681,39.288,-1962.444663713,-1973.714725353,-1985.569625381,-1824.3406004661 -gdb_121863,CC(=O)C(O)CCCO,3.65159,0.64491,0.57657,3.6601,76.49,-0.265,-0.0268,0.2382,1910.1777,0.17897,-461.379659,-461.368548,-461.367604,-461.417116,38.624,-1946.5417031261,-1958.232823305,-1970.087723333,-1806.908400446 -gdb_121864,CC(CCC[NH3+])C([O-])=O,3.55756,0.64516,0.56771,25.2022,104.14,-0.1198,-0.0716,0.0483,1940.075,0.192808,-441.411297,-441.400245,-441.399301,-441.449424,38.36,-1954.1238943731,-1966.7405903271,-1979.18848636,-1808.1734585901 -gdb_121865,CC(CCCO)C(C)=O,3.6727,0.6115,0.57623,1.4491,83.04,-0.2387,-0.0085,0.2301,1995.8983,0.202109,-425.449223,-425.437489,-425.436545,-425.487735,40.48,-2126.5269720511,-2139.6048871201,-2152.6457791581,-1974.440753266 -gdb_121866,CC(CCCO)C(N)=O,3.45556,0.62246,0.59418,2.9009,79.61,-0.2407,0.0362,0.2769,1928.2279,0.19196,-441.521496,-441.509848,-441.508904,-441.560203,40.091,-2023.2747586641,-2035.517459254,-2047.965355287,-1877.6882781011 -gdb_121867,CC([NH2+]CCN)C([O-])=O,3.54405,0.69301,0.60627,5.168,75.92,-0.2433,0.0216,0.2649,1832.5196,0.182423,-457.566432,-457.555848,-457.554904,-457.603296,37.3,-1902.8683317441,-1914.8895216571,-1926.7444216851,-1762.5027260611 -gdb_121868,CC([NH2+]CCO)C([O-])=O,3.09111,0.85495,0.74021,5.4693,71.76,-0.2421,0.0212,0.2634,1546.0005,0.170031,-477.44658,-477.436365,-477.435421,-477.482639,36.35,-1839.9310615711,-1851.2952495611,-1862.5571535841,-1705.7978752761 -gdb_121869,CC(OCC[NH3+])C([O-])=O,2.49732,1.12905,0.88772,5.7442,72.79,-0.2373,0.0296,0.2669,1363.8937,0.169895,-477.450719,-477.440712,-477.439768,-477.486049,36.112,-1842.5283213221,-1854.0230311841,-1865.284935207,-1707.937680966 -gdb_121870,CC(OCCO)C(C)=O,2.49166,1.09009,0.85364,4.7993,76.88,-0.2415,-0.0292,0.2123,1432.1421,0.178853,-461.373369,-461.362542,-461.361598,-461.410046,38.116,-1942.5946715161,-1954.4640042511,-1966.3189042791,-1802.471911816 -gdb_121871,CC(OCCO)C(N)=O,2.40767,1.14336,0.90419,5.7567,73.34,-0.2366,0.012,0.2485,1357.866,0.168564,-477.446194,-477.435561,-477.434617,-477.482583,37.725,-1839.6888430971,-1850.790732325,-1862.052636348,-1705.762734772 -gdb_121872,CCCCC(C)C(C)=O,3.59495,0.61451,0.58055,2.4976,90.37,-0.2369,-0.0071,0.2298,2071.9032,0.225497,-389.529057,-389.517106,-389.516162,-389.567833,41.756,-2312.9567584061,-2327.6762370191,-2341.903121067,-2147.9212638971 -gdb_121873,CCCCC(C)C(N)=O,3.35296,0.63054,0.59692,3.3796,86.93,-0.239,0.0382,0.2772,2000.756,0.21527,-405.601518,-405.589587,-405.588643,-405.640639,41.407,-2209.8225167111,-2223.6653652511,-2237.299253294,-2051.3808867741 -gdb_121874,CCCCC([NH3+])C([O-])=O,3.8232,0.6383,0.56676,5.1167,79.06,-0.2488,0.0194,0.2682,1974.8589,0.19351,-441.530943,-441.520301,-441.519356,-441.567816,37.975,-2029.2028361871,-2042.0768108311,-2054.524079355,-1882.465504118 -gdb_121875,CCCCC(O)C(C)=O,3.58297,0.64952,0.57998,2.817,83.88,-0.2633,-0.025,0.2383,1984.4719,0.202442,-425.460148,-425.448846,-425.447901,-425.497696,39.878,-2133.3825078761,-2146.7315068331,-2159.771771362,-1980.6913704151 -gdb_121876,CCCCC(O)C(N)=O,3.73708,0.64552,0.58542,3.9466,79.99,-0.258,0.02,0.278,1949.9061,0.192209,-441.532066,-441.520928,-441.519984,-441.569325,39.555,-2029.9075287941,-2042.4702589741,-2054.9181550071,-1883.412415199 -gdb_121877,CCCCN(C)C(=O)C,3.08709,0.73844,0.65392,3.3876,87.84,-0.2301,0.037,0.2671,1855.6109,0.215282,-405.590899,-405.579264,-405.57832,-405.62906,40.41,-2203.15899864,-2217.1875898441,-2230.821477887,-2044.114960063 -gdb_121878,CCCCN(C)C(=O)N,3.19655,0.73773,0.65111,3.4928,83.97,-0.2269,0.0633,0.2902,1823.6941,0.204917,-421.653532,-421.642191,-421.641247,-421.691329,39.798,-2093.857598493,-2107.1814970901,-2120.2223891281,-1940.9625206071 -gdb_121879,CCC[NH2+]C(C)C([O-])=O,3.52205,0.69393,0.60717,5.3282,79.69,-0.2439,0.0222,0.2661,1873.55,0.193088,-441.526154,-441.515477,-441.514533,-441.563085,37.811,-2026.1976955861,-2039.0497074151,-2051.497603448,-1879.4967590391 -gdb_121880,CCCOC(C)C(C)=O,3.37399,0.72689,0.62326,2.8675,83.67,-0.2401,-0.011,0.229,1856.8271,0.201404,-425.449883,-425.438275,-425.437331,-425.48829,40.216,-2126.9411279911,-2140.098109194,-2153.139001232,-1974.789020761 -gdb_121881,CCCOC(C)C(N)=O,3.58836,0.71848,0.62709,3.5871,80.1,-0.2379,0.0365,0.2743,1830.8914,0.191632,-441.52509,-441.513791,-441.512847,-441.562899,39.591,-2025.5300260101,-2037.9917272411,-2050.439623274,-1879.3800423651 -gdb_121882,CC[NH2+]CC(C)C([O-])=O,3.67711,0.67073,0.58899,15.9516,84.19,-0.1634,-0.0127,0.1507,1907.3486,0.192789,-441.456385,-441.445373,-441.444428,-441.494187,38.301,-1982.4170201651,-1995.0588164791,-2007.5060850031,-1836.2626439571 -gdb_121883,CC[NH2+]CC(N)C([O-])=O,2.1442,1.06259,0.96137,4.9723,75.01,-0.2362,0.0228,0.2591,1391.7611,0.18319,-457.571338,-457.56122,-457.560276,-457.607284,36.605,-1905.9468908981,-1918.2605000051,-1930.115400033,-1765.005231953 -gdb_121884,CC[NH2+]CC(O)C([O-])=O,2.20491,1.05255,0.97325,4.4659,71.22,-0.2495,0.0162,0.2657,1367.4617,0.170791,-477.453261,-477.443427,-477.442483,-477.489004,35.375,-1844.1234492001,-1855.726718119,-1866.9886221421,-1709.7919700611 -gdb_121885,CCOCC(C)C(C)=O,3.81882,0.67326,0.62666,1.761,83.94,-0.2402,-0.0107,0.2295,1898.3487,0.201648,-425.449164,-425.437496,-425.436552,-425.487421,40.068,-2126.4899490201,-2139.609279683,-2152.650171721,-1974.24371544 -gdb_121886,CCOCC(C)C(N)=O,3.75922,0.672,0.64829,2.7914,80.53,-0.241,0.0332,0.2742,1840.849,0.191378,-441.521403,-441.509797,-441.508853,-441.56023,39.704,-2023.2164003271,-2035.4854562951,-2047.933352328,-1877.705220844 -gdb_121887,CCOCC([NH3+])C([O-])=O,3.85798,0.70714,0.64194,4.8446,72.85,-0.2525,0.0201,0.2726,1765.2492,0.169979,-477.450505,-477.440222,-477.439278,-477.487006,36.051,-1842.3940343961,-1853.7155517741,-1864.977455797,-1708.538207079 -gdb_121888,CCOCC(O)C(C)=O,2.57997,0.95719,0.81864,2.9984,76.21,-0.2525,-0.0227,0.2298,1493.8938,0.179018,-461.374361,-461.363565,-461.362621,-461.411437,38.055,-1943.2171604441,-1955.105945958,-1966.960845986,-1803.3447768351 -gdb_121889,CCOCC(O)C(N)=O,2.74879,0.95619,0.81752,4.07,72.42,-0.2534,0.0219,0.2753,1465.9285,0.169497,-477.450448,-477.440229,-477.439285,-477.486667,36.964,-1842.3582663831,-1853.719944337,-1864.98184836,-1708.3254815281 -gdb_121890,CC(=O)N(C)CCCO,3.12231,0.7357,0.65013,3.02,80.28,-0.2337,0.0325,0.2662,1784.1747,0.191995,-441.511044,-441.499676,-441.498732,-441.548964,39.095,-2016.7160345961,-2029.1344377061,-2041.582333739,-1870.63570445 -gdb_121891,CN(CCCO)C(=O)N,3.23138,0.73526,0.64767,3.4959,76.4,-0.2302,0.059,0.2892,1751.3114,0.181687,-457.573664,-457.562609,-457.561665,-457.611187,38.46,-1907.4064768321,-1919.132110006,-1930.987010034,-1767.45439958 -gdb_121892,C[NH2+]CCC(C)C([O-])=O,2.58824,1.00203,0.77526,6.2384,79.85,-0.2389,0.0354,0.2743,1529.3305,0.193928,-441.523949,-441.51373,-441.512786,-441.559639,37.034,-2024.8140382411,-2037.9534491921,-2050.4013452251,-1877.3343630251 -gdb_121893,C[NH2+]CCC(O)C([O-])=O,3.87356,0.7875,0.69247,6.3764,72.66,-0.2473,0.0254,0.2727,1629.0122,0.170924,-477.453884,-477.444168,-477.443224,-477.489338,35.097,-1844.5143873071,-1856.191702288,-1867.4536063111,-1710.001558067 -gdb_121894,COCCC(C)C(C)=O,3.67576,0.64043,0.60354,3.419,83.86,-0.2398,-0.0098,0.23,1955.4014,0.201687,-425.441254,-425.429529,-425.428585,-425.479955,39.978,-2121.5263528301,-2134.6099154801,-2147.650807518,-1969.5587332461 -gdb_121895,COCCC(C)C(N)=O,3.39448,0.66279,0.61888,3.7583,80.34,-0.242,0.0352,0.2772,1883.6721,0.191577,-441.513659,-441.502069,-441.501125,-441.552225,39.591,-2018.3569706311,-2030.6360667431,-2043.083962776,-1872.6820112991 -gdb_121896,COCCC([NH3+])C([O-])=O,3.83078,0.77182,0.6669,5.3401,72.38,-0.25,0.0205,0.2705,1665.2356,0.170279,-477.446256,-477.436118,-477.435174,-477.482263,35.885,-1839.7277486551,-1851.1402548381,-1862.402158861,-1705.5619318921 -gdb_121897,COCCC(O)C(C)=O,3.66426,0.67903,0.60138,2.311,77.23,-0.2534,-0.0275,0.2259,1870.123,0.178599,-461.372887,-461.361797,-461.360853,-461.410372,38.129,-1942.2922121781,-1953.9965100461,-1965.8514100741,-1802.67647975 -gdb_121898,COCCC(O)C(N)=O,3.84132,0.67463,0.60589,3.4774,73.39,-0.2521,0.0179,0.2699,1837.0098,0.168348,-477.444825,-477.433888,-477.432944,-477.482124,37.803,-1838.8297832761,-1849.7409097681,-1861.0028137911,-1705.4747081411 -gdb_121899,CC(=O)N(C)CCOC,2.48314,0.94428,0.89172,4.0773,80.83,-0.2298,0.0392,0.269,1498.6132,0.191583,-441.501593,-441.490431,-441.489487,-441.539179,38.417,-2010.7854470371,-2023.333117001,-2035.781013034,-1864.495528885 -gdb_121900,CN(CCOC)C(=O)N,2.25988,1.24297,0.97649,3.2876,76.23,-0.228,0.0632,0.2912,1312.7299,0.181563,-457.565322,-457.554578,-457.553634,-457.601916,37.876,-1902.171796754,-1914.0925852271,-1925.947485255,-1761.636763641 -gdb_121901,NC(=O)C(O)CCCO,3.80197,0.6409,0.58258,4.5723,72.67,-0.26,0.0176,0.2776,1874.9565,0.168806,-477.451602,-477.4407,-477.439756,-477.488692,38.26,-1843.082411769,-1854.015501076,-1865.277405099,-1709.596187253 -gdb_121902,[NH3+]C(CCCO)C([O-])=O,3.91114,0.63458,0.56333,4.4338,71.82,-0.2507,0.0175,0.2681,1898.4057,0.170116,-477.45104,-477.440623,-477.439679,-477.487708,36.689,-1842.7297517111,-1853.9671828831,-1865.2290869061,-1708.9787183971 -gdb_121903,[NH3+]CCCC(O)C([O-])=O,2.04929,1.28596,1.23078,4.1333,70.32,-0.2465,0.0189,0.2654,1183.0532,0.172119,-477.457662,-477.448217,-477.447273,-477.492283,34.982,-1846.8851163091,-1858.7324862291,-1869.9943902521,-1711.849572072 -gdb_121904,CC(C)C(C)CCCO,3.29111,0.61297,0.54318,1.361,93.24,-0.2615,0.081,0.3425,2135.6895,0.249516,-390.69891,-390.686667,-390.685723,-390.737764,43.969,-2419.1984246691,-2435.5117761421,-2450.9246522,-2240.8409140901 -gdb_121905,CC(C)C(C)OCCO,2.57194,0.89447,0.70003,2.229,86.53,-0.2551,0.0717,0.3268,1701.9328,0.225887,-426.626859,-426.615161,-426.614217,-426.664744,42.093,-2237.6525408611,-2252.5301517421,-2266.75703579,-2071.801912161 -gdb_121906,CC(C)C(O)CCCO,3.53917,0.61695,0.54803,2.7229,86.25,-0.2596,0.0717,0.3313,2081.1987,0.225975,-426.628993,-426.617056,-426.616112,-426.666868,42.779,-2238.9916450671,-2253.719281297,-2267.946165345,-2073.1347412771 -gdb_121907,CC(O)C(C)CCCO,3.34019,0.6196,0.54886,0.1998,86.1,-0.2605,0.0742,0.3347,2070.7173,0.226133,-426.628002,-426.616112,-426.615168,-426.665803,42.73,-2238.3697836481,-2253.1269128011,-2267.353796849,-2072.4664441921 -gdb_121908,CC(O)C(C)OCCO,2.23618,0.97539,0.79235,1.7443,79.01,-0.2626,0.0604,0.323,1556.1629,0.202607,-462.555729,-462.544373,-462.543429,-462.59337,40.686,-2056.6845928421,-2069.9990788041,-2083.0399708421,-1903.795790046 -gdb_121909,CC(O)C(O)CCCO,3.59742,0.61775,0.55098,1.3161,79.02,-0.2498,0.069,0.3188,2026.1356,0.202304,-462.556057,-462.544325,-462.543381,-462.593635,41.691,-2056.8904157941,-2069.9689583721,-2083.0098504101,-1903.962079931 -gdb_121910,CCCCC(C)C(C)C,3.22492,0.61716,0.54692,0.061,100.54,-0.2916,0.0839,0.3755,2211.6773,0.272935,-354.778797,-354.766376,-354.765431,-354.817441,45.242,-2605.661469001,-2623.6408568691,-2640.239097428,-2414.057243432 -gdb_121911,CCCCC(C)C(C)O,3.35112,0.61959,0.54635,1.3906,93.51,-0.2609,0.0757,0.3366,2144.3373,0.24955,-390.706809,-390.69469,-390.693746,-390.744679,44.036,-2424.1551182601,-2440.5462808491,-2455.959156907,-2245.1801388251 -gdb_121912,CCCCC(O)C(C)C,3.74381,0.59374,0.56892,1.4323,93.28,-0.2591,0.0685,0.3276,2156.992,0.249398,-390.709261,-390.69708,-390.696136,-390.74714,44.095,-2425.6937703281,-2442.0460273591,-2457.458903417,-2246.7244384741 -gdb_121913,CCCCC(O)C(C)O,4.04842,0.59729,0.57775,2.3065,86.47,-0.2558,0.0626,0.3184,2086.357,0.226184,-426.639112,-426.627358,-426.626414,-426.676604,42.491,-2245.3414086381,-2260.1838790151,-2274.4107630631,-2079.2441689011 -gdb_121914,CCCOC(C)C(C)C,3.15258,0.70257,0.60727,0.8389,93.96,-0.2453,0.0847,0.33,2000.5872,0.248855,-390.704321,-390.692132,-390.691188,-390.742583,43.772,-2422.593875868,-2438.941112827,-2454.353988885,-2243.864879961 -gdb_121915,CCCOC(C)C(C)O,3.24315,0.70115,0.60599,0.6417,86.84,-0.2475,0.0772,0.3247,1943.199,0.225124,-426.630746,-426.618676,-426.617732,-426.669142,42.713,-2240.0916683441,-2254.735845877,-2268.962729925,-2074.5616967431 -gdb_121916,CCOCC(C)C(C)C,3.40124,0.67347,0.59115,0.9123,94.28,-0.2482,0.0844,0.3326,2034.4607,0.24913,-390.699494,-390.687336,-390.686391,-390.737779,43.542,-2419.5648899251,-2435.931579663,-2451.343828212,-2240.850326725 -gdb_121917,CCOCC(C)C(C)O,3.8053,0.64458,0.61407,0.5574,86.8,-0.2466,0.0718,0.3184,1974.5011,0.225499,-426.628036,-426.616077,-426.615132,-426.666034,42.432,-2238.3911189541,-2253.1049499861,-2267.331206525,-2072.6113987711 -gdb_121918,CCOCC(O)C(C)C,2.617,0.7665,0.6968,1.8541,86.4,-0.2552,0.0681,0.3234,1813.9274,0.225592,-426.626767,-426.614861,-426.613917,-426.664805,42.361,-2237.594810033,-2252.341899042,-2266.56878309,-2071.8401902101 -gdb_121919,CCOCC(O)C(C)O,4.19167,0.66394,0.64075,2.3322,79.88,-0.2559,0.0765,0.3324,1878.1719,0.203086,-462.5606,-462.549423,-462.548479,-462.597524,40.198,-2059.7411891811,-2073.1679992541,-2086.208891292,-1906.4024624321 -gdb_121920,COCCC(C)C(C)C,3.29786,0.64414,0.56699,0.9431,94.03,-0.2493,0.082,0.3314,2091.6079,0.249177,-390.691723,-390.679514,-390.67857,-390.730649,43.44,-2414.6885174861,-2431.023204265,-2446.436080323,-2236.376187555 -gdb_121921,COCCC(C)C(C)O,3.74408,0.61134,0.5864,2.386,86.68,-0.2487,0.0679,0.3167,2040.6013,0.225679,-426.619962,-426.608013,-426.607069,-426.657851,42.302,-2233.3246112881,-2248.0447174101,-2262.271601458,-2067.476492624 -gdb_121922,COCCC(O)C(C)C,3.84747,0.6172,0.59083,0.4371,86.72,-0.2487,0.0665,0.3152,2037.7553,0.225659,-426.622268,-426.61033,-426.609386,-426.660032,42.299,-2234.7716470421,-2249.4986557631,-2263.725539811,-2068.8450897531 -gdb_121923,COCCC(O)C(C)O,4.17181,0.62023,0.60013,1.9267,79.86,-0.2439,0.0604,0.3044,1969.0334,0.202444,-462.551963,-462.540443,-462.539499,-462.58933,40.697,-2054.3213939481,-2067.5329684341,-2080.573860472,-1901.2606536861 -gdb_121924,CC(CCCO)C1CC1,3.66761,0.61073,0.55172,1.3662,89.94,-0.2614,0.0812,0.3426,2067.5665,0.227346,-389.479415,-389.46827,-389.467326,-389.516674,40.317,-2281.8059566281,-2297.0312074951,-2311.258091543,-2115.8185309661 -gdb_121925,CC(CCCO)C1CO1,3.60048,0.6243,0.55982,1.1234,82.87,-0.2623,0.0797,0.342,1995.1987,0.203452,-425.402468,-425.391534,-425.39059,-425.439708,38.58,-2097.1877887561,-2110.767711025,-2123.808603063,-1944.3033785231 -gdb_121926,CC(CCCO)N1CC1,3.08271,0.69998,0.62151,1.9794,86.92,-0.2236,0.084,0.3077,1882.0024,0.21569,-405.511017,-405.50011,-405.499166,-405.548228,39.294,-2153.032324702,-2167.5177424581,-2181.151630501,-1993.3921525751 -gdb_121927,CC(OCCO)C1CC1,2.57827,0.91661,0.71498,2.3037,83.15,-0.2556,0.0809,0.3365,1639.8331,0.203919,-425.404046,-425.39351,-425.392566,-425.440848,38.216,-2098.1779979581,-2112.007668809,-2125.048560847,-1945.018738783 -gdb_121928,CC(OCCO)C1CN1,2.28606,1.07295,0.80421,2.4984,78.99,-0.2425,0.0584,0.3009,1485.4808,0.192969,-441.44385,-441.433446,-441.432502,-441.480684,37.225,-1974.5511948501,-1987.574516636,-2000.022412669,-1827.7893899301 -gdb_121929,CC(OCCO)C1CO1,2.5562,0.98093,0.77773,1.9242,75.75,-0.2602,0.0709,0.331,1508.8264,0.180065,-461.323272,-461.313004,-461.31206,-461.359798,36.426,-1911.1583531431,-1923.378463409,-1935.233363437,-1770.940839584 -gdb_121930,CCCCC(C)C1CC1,3.59469,0.61441,0.55486,0.0781,97.25,-0.2697,0.0909,0.3606,2144.3072,0.250717,-353.55932,-353.547952,-353.547008,-353.596815,41.603,-2468.2802961221,-2485.1433454791,-2500.556221537,-2289.326024484 -gdb_121931,CCCCC(C)C1CO1,4.48662,0.59579,0.56161,1.6445,90.1,-0.2608,0.0867,0.3475,2086.1279,0.227285,-389.480237,-389.469241,-389.468297,-389.517317,39.629,-2282.3217690261,-2297.6405187341,-2311.867402782,-2116.2220192531 -gdb_121932,CCCCC(C)N1CC1,2.74352,0.77763,0.63394,0.9445,94.01,-0.229,0.0894,0.3184,1885.7365,0.239187,-369.594731,-369.583707,-369.582763,-369.631373,40.482,-2341.8968459771,-2358.0865781771,-2372.90645823,-2168.7846831291 -gdb_121933,CCCCC(O)C1CC1,4.07677,0.60431,0.55544,1.4804,90.26,-0.2577,0.077,0.3347,2109.8254,0.227122,-389.485783,-389.474607,-389.473663,-389.523109,40.449,-2285.8019339401,-2301.0077320281,-2315.234616076,-2119.856551381 -gdb_121934,CCCCC(O)C1CN1,4.31326,0.5966,0.55248,1.7192,86.66,-0.2449,0.0718,0.3167,2088.083,0.216158,-405.525711,-405.514745,-405.513801,-405.562888,39.335,-2162.2529419481,-2176.7013366731,-2190.335224716,-2002.591434515 -gdb_121935,CCCCC(O)C1CO1,5.1167,0.59636,0.57286,1.4847,83.07,-0.2629,0.0853,0.3482,2025.089,0.204105,-425.411279,-425.400799,-425.399855,-425.447669,37.93,-2102.7167705551,-2116.5815819101,-2129.622473948,-1949.2989776721 -gdb_121936,CCCOC(C)C1CC1,2.81354,0.80027,0.68066,1.0239,90.32,-0.2465,0.0875,0.334,1801.1809,0.22698,-389.480825,-389.469769,-389.468824,-389.518205,39.899,-2282.690744318,-2297.971843486,-2312.198100025,-2116.779247245 -gdb_121937,CCCOC(C)C1CN1,2.8647,0.80467,0.6834,2.5289,86.56,-0.235,0.0819,0.3169,1768.19,0.216019,-405.522581,-405.51168,-405.510736,-405.559733,38.856,-2160.2888387781,-2174.7780215881,-2188.411909631,-2000.61164362 -gdb_121938,CCCOC(C)C1CO1,3.74066,0.67097,0.60052,1.6829,83.37,-0.2523,0.0872,0.3395,1929.4716,0.202789,-425.401672,-425.390752,-425.389807,-425.439147,38.324,-2096.6882915921,-2110.2769989871,-2123.317263516,-1943.951345974 -gdb_121939,CCOCC(C)C1CC1,3.87521,0.66371,0.60148,0.9103,90.91,-0.2483,0.0922,0.3406,1972.2803,0.226862,-389.479479,-389.468389,-389.467445,-389.516637,39.901,-2281.8461172041,-2297.105881066,-2311.332765114,-2115.795313133 -gdb_121940,CCOCC(C)C1CO1,4.76102,0.64991,0.61272,1.1296,83.62,-0.2527,0.0891,0.3417,1903.2769,0.203307,-425.40054,-425.389819,-425.388875,-425.437333,37.957,-2095.977951404,-2109.69153309,-2122.732425128,-1942.8130446481 -gdb_121941,CCOCC(C)N1CC1,2.48662,0.96041,0.83641,1.7217,87.19,-0.2279,0.0857,0.3136,1551.73,0.215399,-405.512331,-405.501602,-405.500658,-405.54891,38.737,-2153.8568715281,-2168.453985886,-2182.087873929,-1993.820113713 -gdb_121942,CCOCC(O)C1CC1,2.51702,0.88393,0.68741,1.734,83.16,-0.2518,0.074,0.3258,1706.9235,0.203182,-425.402249,-425.391253,-425.390309,-425.439646,38.835,-2097.050364285,-2110.591380996,-2123.632273034,-1944.264472965 -gdb_121943,CCOCC(O)C1CN1,5.16668,0.66252,0.63465,2.7613,80.14,-0.2372,0.0759,0.3131,1843.2018,0.193238,-441.448678,-441.43836,-441.437416,-441.484944,36.941,-1977.580808302,-1990.658095862,-2003.105991895,-1830.46257827 -gdb_121944,CCOCC(O)C1CO1,3.33441,0.76497,0.67714,1.2754,76.2,-0.2581,0.0815,0.3396,1725.1709,0.180262,-461.329366,-461.319144,-461.3182,-461.365699,36.254,-1914.9823929891,-1927.2313686691,-1939.086268697,-1774.643770193 -gdb_121945,COCCC(C)C1CC1,3.68597,0.64086,0.575,0.9448,90.74,-0.2493,0.0888,0.3382,2026.7587,0.227019,-389.47201,-389.460907,-389.459962,-389.509222,39.793,-2277.1592524831,-2292.4108587281,-2306.637115267,-2111.1423338981 -gdb_121946,COCCC(C)C1CO1,3.9869,0.62634,0.56794,1.5601,83.42,-0.2545,0.0851,0.3396,1990.4476,0.203184,-425.394779,-425.383914,-425.382969,-425.431932,38.02,-2092.3628720551,-2105.9860924451,-2119.026356974,-1939.423868539 -gdb_121947,COCCC(C)N1CC1,2.84767,0.80948,0.65744,1.6846,87.46,-0.2329,0.0862,0.319,1778.4597,0.215396,-405.507536,-405.496752,-405.495808,-405.54404,38.707,-2150.8479658731,-2165.4105672361,-2179.044455279,-1990.7641448831 -gdb_121948,COCCC(O)C1CC1,4.19967,0.6292,0.57496,0.5645,83.67,-0.2473,0.075,0.3223,1993.1478,0.203414,-425.398647,-425.38772,-425.386776,-425.435775,38.656,-2094.790076867,-2108.374391699,-2121.415283737,-1941.835385626 -gdb_121949,COCCC(O)C1CN1,4.45147,0.62084,0.5718,1.3364,80.1,-0.2474,0.0697,0.3172,1971.2628,0.192433,-441.438383,-441.427664,-441.42672,-441.475383,37.543,-1971.1206031471,-1983.946259598,-1996.394155631,-1824.462964721 -gdb_121950,COCCC(O)C1CO1,5.31246,0.61988,0.59458,1.4726,76.45,-0.25,0.0831,0.3331,1908.299,0.180331,-461.323909,-461.313659,-461.312715,-461.360172,36.155,-1911.5580763761,-1923.789481804,-1935.6443818321,-1771.17552795 -gdb_121951,OCCCC(O)C1CC1,4.16554,0.60042,0.55211,2.7774,83,-0.2586,0.0753,0.3339,2033.8422,0.203706,-425.405576,-425.394611,-425.393666,-425.442727,39.175,-2099.1380867281,-2112.6985562181,-2125.738820747,-1946.1978281941 -gdb_121952,OCCCC(O)C1CN1,4.41176,0.59267,0.54909,2.7185,79.41,-0.2463,0.0703,0.3165,2011.9641,0.192727,-441.445442,-441.434684,-441.43374,-441.482459,38.062,-1975.5501891781,-1988.3513727781,-2000.799268811,-1828.903218405 -gdb_121953,OCCCC(O)C1CO1,5.25975,0.59247,0.56918,2.2117,75.78,-0.262,0.0793,0.3412,1948.72,0.180639,-461.331056,-461.32077,-461.319826,-461.367357,36.667,-1916.0428831991,-1928.2516983031,-1940.106598331,-1775.684180115 -gdb_121954,CC(CC#C)OCCO,2.17444,0.93214,0.73161,2.1059,81.04,-0.2588,0.0514,0.3102,1609.2024,0.178894,-424.183375,-424.172429,-424.171484,-424.220889,38.919,-1960.0475793331,-1971.8428660061,-1983.6971385251,-1820.7060683381 -gdb_121955,CC(CC#N)OCCO,2.17652,0.93976,0.73601,4.0419,76.25,-0.2684,0.0311,0.2995,1575.8054,0.168675,-440.292041,-440.28146,-440.280515,-440.329296,36.854,-1879.632300983,-1890.767448188,-1902.028724702,-1746.5056391241 -gdb_121956,CC(CCCO)CC#C,5.43042,0.522,0.49935,1.6951,88.99,-0.259,0.0547,0.3137,2197.7506,0.202489,-388.259999,-388.248536,-388.247592,-388.297472,40.843,-2144.463061798,-2157.7116593151,-2170.752551353,-1991.9808848341 -gdb_121957,CC(CCCO)CC#N,5.48973,0.52124,0.49821,4.8642,83.79,-0.2718,0.0346,0.3064,2162.7936,0.192327,-404.369063,-404.357975,-404.357031,-404.40639,38.702,-2064.29753203,-2076.8922651691,-2089.340161202,-1918.101112719 -gdb_121958,CCCCC(C)CC#C,5.27101,0.52517,0.50253,0.781,96.35,-0.2578,0.0558,0.3136,2275.6824,0.225882,-352.340042,-352.328362,-352.327417,-352.3777,42.133,-2331.023997534,-2345.9141585951,-2360.140415134,-2165.5429716351 -gdb_121959,CCCCC(C)CC#N,5.32491,0.52441,0.50142,4.192,91.13,-0.31,0.0358,0.3458,2240.7638,0.215743,-368.449276,-368.437974,-368.437029,-368.486774,39.986,-2250.9651442961,-2265.2033235061,-2278.83658404,-2091.7610909241 -gdb_121960,CCCCC(O)CC#C,5.91773,0.53013,0.50774,1.725,89.34,-0.2542,0.0493,0.3036,2219.4789,0.20223,-388.265107,-388.253651,-388.252707,-388.302558,40.959,-2147.6683777701,-2160.9213678501,-2173.962259888,-1995.172395608 -gdb_121961,CCCCC(O)CC#N,5.99291,0.52888,0.50643,5.0523,84.27,-0.2845,0.03,0.3144,2186.0697,0.192081,-404.373708,-404.362649,-404.361705,-404.41096,38.805,-2067.2123113351,-2079.825242235,-2092.273138268,-1920.968828849 -gdb_121962,CCCCN(C)CC#N,5.2589,0.55008,0.53089,4.2876,88.44,-0.2347,0.0237,0.2584,2135.7059,0.204269,-384.474896,-384.463836,-384.462892,-384.512045,38.849,-2118.437753532,-2131.9386096671,-2144.979501705,-1965.392073486 -gdb_121963,CCCOC(C)CC#C,2.15796,0.84642,0.64162,1.3306,88.6,-0.2486,0.058,0.3066,1827.0124,0.201732,-388.260528,-388.249034,-388.248089,-388.298489,40.676,-2144.7950140591,-2158.024158797,-2171.064423326,-1992.619061487 -gdb_121964,CCCOC(C)CC#N,2.16852,0.85531,0.64658,4.3169,83.82,-0.2651,0.0378,0.3029,1788.9664,0.191546,-404.369937,-404.358825,-404.357881,-404.407637,38.56,-2064.8459748961,-2077.4256478191,-2089.873543852,-1918.8836164421 -gdb_121965,CCOCC(C)CC#C,5.43316,0.57227,0.54595,1.3651,89.81,-0.2532,0.0551,0.3083,2084.3654,0.201993,-388.259404,-388.247992,-388.247048,-388.296808,40.429,-2144.0896939431,-2157.370294419,-2170.411186457,-1991.564218858 -gdb_121966,CCOCC(C)CC#N,5.49155,0.57171,0.54501,4.7059,84.67,-0.2651,0.0349,0.3,2049.5189,0.191821,-404.368236,-404.357198,-404.356254,-404.405488,38.294,-2063.7785820871,-2076.404690676,-2088.852586709,-1917.535099601 -gdb_121967,CCOCC(O)CC#C,2.68257,0.79134,0.72358,1.4966,81.58,-0.2457,0.0511,0.2968,1672.7822,0.178416,-424.178821,-424.167688,-424.166743,-424.216407,39.367,-1957.1899033471,-1968.867845837,-1980.722118356,-1817.8935730001 -gdb_121968,CCOCC(O)CC#N,6.09744,0.58211,0.55454,6.1658,77.88,-0.2787,0.037,0.3157,1984.2319,0.168544,-440.294001,-440.28335,-440.282406,-440.33097,36.784,-1880.8622186231,-1891.9534401981,-1903.215344221,-1747.5560891901 -gdb_121969,CN(CCCO)CC#N,5.45365,0.54705,0.5271,5.0097,81.11,-0.2366,0.0223,0.2589,2059.3273,0.18082,-420.394195,-420.383339,-420.382395,-420.431211,37.573,-1931.4639168741,-1943.315051848,-1955.169951876,-1791.449716231 -gdb_121970,COCCC(C)CC#C,5.53032,0.54341,0.51862,1.0804,89.67,-0.2532,0.0525,0.3056,2156.2702,0.202158,-388.25264,-388.241208,-388.240264,-388.290117,40.33,-2139.845223067,-2153.113273363,-2166.154165401,-1987.3655561391 -gdb_121971,COCCC(C)CC#N,5.58742,0.54267,0.51749,3.876,84.45,-0.2616,0.0324,0.294,2121.6355,0.192002,-404.361589,-404.350533,-404.349588,-404.398909,38.194,-2059.607529764,-2072.222343191,-2084.669611715,-1913.4067178901 -gdb_121972,COCCC(O)CC#C,6.27555,0.5478,0.52384,0.8422,82.59,-0.2518,0.0462,0.298,2101.7106,0.178458,-424.17787,-424.16664,-424.165696,-424.215218,39.183,-1956.593142288,-1968.210216405,-1980.0651164331,-1817.147464799 -gdb_121973,COCCC(O)CC#N,6.35457,0.54647,0.52248,4.4231,77.54,-0.2619,0.0267,0.2886,2068.6956,0.168299,-440.286154,-440.275324,-440.27438,-440.323277,37.036,-1875.9381555001,-1886.917052964,-1898.178956987,-1742.728662453 -gdb_121974,CN(CCOC)CC#N,2.33327,0.93447,0.708,4.8181,81.64,-0.2325,0.0328,0.2654,1625.6054,0.180654,-420.390071,-420.379407,-420.378463,-420.426752,37.033,-1928.876069758,-1940.8476864601,-1952.702586488,-1788.6516536 -gdb_121975,OCCCC(O)CC#C,6.12201,0.52657,0.50439,2.9823,82.03,-0.2558,0.048,0.3038,2143.1441,0.178747,-424.184793,-424.173527,-424.172583,-424.222159,39.701,-1960.9373870951,-1972.5318708881,-1984.386770916,-1821.503004768 -gdb_121976,OCCCC(O)CC#N,6.20153,0.52533,0.50304,5.9983,76.98,-0.2727,0.0285,0.3012,2109.7455,0.168581,-440.293194,-440.282323,-440.281379,-440.330359,37.551,-1880.3558188601,-1891.308988455,-1902.570892478,-1747.172681191 -gdb_121977,CC(CC=O)OCCO,2.45152,0.78666,0.66232,2.1946,76.81,-0.2473,-0.0236,0.2237,1728.3669,0.178817,-461.361419,-461.350457,-461.349513,-461.399556,37.774,-1935.0959389661,-1946.8805579861,-1958.7354580141,-1795.8893424061 -gdb_121978,CC(CCCO)CC=O,5.6427,0.49554,0.47375,3.254,83.94,-0.248,-0.02,0.2281,2273.7099,0.202299,-425.437105,-425.425577,-425.424632,-425.475516,39.652,-2118.922817989,-2132.129999912,-2145.170264441,-1966.7732207951 -gdb_121979,CC(CCCO)NC=O,2.37597,0.74061,0.60831,4.7388,80.65,-0.2475,0.0343,0.2818,1859.8999,0.192165,-441.512686,-441.501449,-441.500505,-441.551264,38.855,-2017.746404374,-2030.247011163,-2042.694907196,-1872.0789751501 -gdb_121980,CC(CCCO)OC=O,2.24274,0.7404,0.5794,3.1539,77.09,-0.2687,0.0068,0.2756,1892.0444,0.179503,-461.388039,-461.377051,-461.376106,-461.425898,37.708,-1951.8002285461,-1963.5685323321,-1975.4228048511,-1812.4191844841 -gdb_121981,CCCCC(C)CC=O,5.47258,0.49929,0.47736,2.8739,91.27,-0.2469,-0.019,0.2279,2352.2682,0.225722,-389.517146,-389.505407,-389.504463,-389.55574,40.924,-2305.4824987071,-2320.3350092281,-2334.561893276,-2140.3327975601 -gdb_121982,CCCCC(C)NC=O,2.25228,0.76593,0.61896,3.6072,87.74,-0.2477,0.0347,0.2824,1908.5904,0.215597,-405.593094,-405.581646,-405.580702,-405.631779,40.133,-2204.5363808951,-2218.6823162821,-2232.316204325,-2045.8211570341 -gdb_121983,CCCCC(C)OC=O,2.19989,0.75225,0.58554,4.0465,84.47,-0.274,0.0109,0.2848,1953.7895,0.202734,-425.46784,-425.456571,-425.455627,-425.505928,39.055,-2138.2093071041,-2151.5790138581,-2164.619905896,-1985.8570245031 -gdb_121984,CCCCC(O)CC=O,5.30616,0.50434,0.48235,3.3599,84.25,-0.2425,-0.0198,0.2227,2306.3749,0.202278,-425.443466,-425.432051,-425.431107,-425.481531,39.707,-2122.9144027381,-2136.1924931781,-2149.233385216,-1970.5476874301 -gdb_121985,CCCOC(C)CC=O,2.44491,0.71957,0.58394,3.2844,84.42,-0.24,-0.0169,0.2232,1959.3306,0.201712,-425.439164,-425.427669,-425.426725,-425.47761,39.495,-2120.2148590201,-2133.44274874,-2146.483640778,-1968.0872246411 -gdb_121986,CCOCC(C)CC=O,5.68401,0.54106,0.51655,3.1292,84.92,-0.2499,-0.0205,0.2294,2159.7385,0.201721,-425.437129,-425.425639,-425.424695,-425.475465,39.278,-2118.9378782051,-2132.1689054701,-2145.209797508,-1966.7412178361 -gdb_121987,CCOCC(C)NC=O,3.33982,0.71139,0.65851,4.2515,81.67,-0.2446,0.0373,0.2819,1797.8051,0.192071,-441.513864,-441.502819,-441.501874,-441.551787,38.173,-2018.4856099761,-2031.1066984931,-2043.553967017,-1872.4071623571 -gdb_121988,CCOCC(C)OC=O,4.24535,0.5985,0.55065,3.9597,78.61,-0.268,0.0087,0.2767,2019.9986,0.178729,-461.384898,-461.373798,-461.372854,-461.423454,37.408,-1949.8292227771,-1961.5272455551,-1973.3821455831,-1810.8855524881 -gdb_121989,CCOCC(O)CC=O,3.14946,0.66164,0.57054,3.6444,77.57,-0.2484,-0.0173,0.231,1945.8681,0.178375,-461.362233,-461.351093,-461.350149,-461.400096,38.015,-1935.6067312921,-1947.27965371,-1959.134553738,-1796.228197266 -gdb_121990,CN(CCCO)CC=O,5.52573,0.51576,0.49513,3.3059,81.08,-0.2266,-0.0248,0.2018,2184.0495,0.190708,-441.466456,-441.455164,-441.45422,-441.504424,38.628,-1988.736663304,-2001.2027570981,-2013.650653131,-1842.68645359 -gdb_121991,COCCC(C)CC=O,5.71282,0.51598,0.49217,2.9347,84.61,-0.2493,-0.0213,0.228,2230.3256,0.201988,-425.429548,-425.418072,-425.417128,-425.467894,39.126,-2114.1807324761,-2127.420544867,-2140.461436905,-1961.9903471971 -gdb_121992,COCCC(C)NC=O,2.14449,0.88996,0.67935,2.7851,80.83,-0.2486,0.0304,0.279,1715.0012,0.191957,-441.505763,-441.494596,-441.493652,-441.543627,38.35,-2013.4021595671,-2025.9466919861,-2038.394588019,-1867.2866889171 -gdb_121993,COCCC(C)OC=O,2.36952,0.7601,0.59828,3.4208,77.92,-0.2588,0.0068,0.2656,1863.4699,0.178988,-461.379832,-461.368802,-461.367858,-461.417657,37.284,-1946.6502621831,-1958.392210591,-1970.247110619,-1807.247882815 -gdb_121994,COCCC(O)CC=O,5.54855,0.52089,0.49636,3.0665,77.54,-0.245,-0.0222,0.2228,2187.5391,0.178506,-461.355956,-461.344767,-461.343823,-461.393949,37.929,-1931.6678572991,-1943.310031776,-1955.164931804,-1792.3708994431 -gdb_121995,CN(CCOC)CC=O,2.50694,0.72069,0.58741,3.4093,81.43,-0.2285,-0.0259,0.2026,1913.8013,0.190349,-441.458629,-441.447331,-441.446387,-441.496931,38.176,-1983.825150361,-1996.287479101,-2008.735375134,-1837.9845286531 -gdb_121996,OCCCC(O)CC=O,5.4765,0.50045,0.47853,4.0676,76.96,-0.2439,-0.0209,0.223,2229.2223,0.178789,-461.363128,-461.351904,-461.35096,-461.401118,38.452,-1936.1683518471,-1947.788563509,-1959.643463537,-1796.8695114641 -gdb_121997,CC(CCO)CCCO,4.67328,0.47576,0.44737,0.2053,86.63,-0.2617,0.0799,0.3417,2444.6519,0.22654,-426.621355,-426.609296,-426.608352,-426.659923,42.109,-2234.1987313251,-2248.849811457,-2263.0766955051,-2068.776691272 -gdb_121998,CC(CCO)OCCO,2.26609,0.75589,0.63532,1.2519,79.25,-0.2555,0.0748,0.3303,1837.6936,0.20312,-462.548271,-462.536849,-462.535905,-462.586447,40.136,-2052.0046307201,-2065.2777010881,-2078.3185931261,-1899.4515452391 -gdb_121999,CCCC(C)CCCO,4.58082,0.47859,0.45021,1.2819,93.96,-0.2614,0.0813,0.3427,2522.7792,0.249968,-390.701421,-390.689159,-390.688215,-390.74011,43.366,-2420.774099768,-2437.0755285701,-2452.488404628,-2242.3130502041 -gdb_122000,CCCC(C)CCOC,4.58326,0.49865,0.46721,1.0295,94.72,-0.2492,0.0838,0.3331,2477.6987,0.249598,-390.694096,-390.681846,-390.680902,-390.732882,42.869,-2416.1775963431,-2432.4865552531,-2447.899431311,-2237.7774151521 -gdb_122001,CCCC(C)COCC,4.90733,0.51623,0.48783,0.8249,94.87,-0.2485,0.0871,0.3356,2410.5752,0.249395,-390.701804,-390.689605,-390.688661,-390.740331,42.974,-2421.014435715,-2437.3553975841,-2452.768273642,-2242.4517296931 -gdb_122002,CCCC(C)OCCO,1.84922,0.91622,0.64634,2.2172,86.91,-0.258,0.0743,0.3322,1832.8811,0.226203,-426.628121,-426.616376,-426.615432,-426.666678,41.518,-2238.4444572191,-2253.2925751771,-2267.519459225,-2073.015514567 -gdb_122003,CCCC(O)CCCO,5.50432,0.47718,0.45506,2.6384,86.91,-0.2601,0.0707,0.3308,2468.935,0.226238,-426.629986,-426.617984,-426.61704,-426.668377,42.195,-2239.614761504,-2254.301609649,-2268.528493697,-2074.081652358 -gdb_122004,CCCC(O)CCOC,5.53889,0.49637,0.47208,0.3607,87.57,-0.2482,0.0705,0.3187,2424.396,0.225973,-426.623089,-426.61114,-426.610196,-426.661397,41.666,-2235.2868319311,-2250.006938053,-2264.233822101,-2069.7016395381 -gdb_122005,CCCC(O)COCC,2.38246,0.67915,0.5525,1.7348,87.26,-0.2546,0.0736,0.3283,2116.0195,0.22581,-426.627636,-426.615707,-426.614763,-426.666053,41.795,-2238.1401153541,-2252.872771656,-2267.099655704,-2072.623321442 -gdb_122006,CCCCC(C)CCC,4.46282,0.48223,0.45353,0.0435,101.29,-0.2909,0.0862,0.3771,2604.0381,0.273396,-354.781281,-354.768824,-354.76788,-354.820064,44.63,-2607.220201357,-2625.1769989011,-2641.775866969,-2415.7031995391 -gdb_122007,CCCCC(C)CCO,4.5495,0.47953,0.45081,1.3188,93.94,-0.2609,0.081,0.3419,2525.6262,0.249968,-390.701202,-390.688946,-390.688002,-390.739877,43.372,-2420.6366752971,-2436.9418691531,-2452.354745211,-2242.166840607 -gdb_122008,CCCCC(C)COC,4.96784,0.49451,0.46785,0.9742,94.73,-0.2502,0.0866,0.3368,2479.393,0.249641,-390.696382,-390.684206,-390.683261,-390.734817,42.833,-2417.6120819171,-2433.9674764931,-2449.379725042,-2238.9916450671 -gdb_122009,CCCCC(C)OCC,2.16584,0.70869,0.56031,0.9451,94.41,-0.2458,0.0877,0.3334,2134.9538,0.249104,-390.705366,-390.693105,-390.692161,-390.744403,43.198,-2423.2496227731,-2439.5516790841,-2454.964555142,-2245.006946341 -gdb_122010,CCCCC(O)CCC,5.34943,0.48086,0.45848,1.3286,94.19,-0.2597,0.0724,0.3321,2549.1692,0.249656,-390.71021,-390.697999,-390.697054,-390.748769,43.468,-2426.2892763691,-2442.6227081301,-2458.034956679,-2247.746650635 -gdb_122011,CCCCC(O)CCO,5.48303,0.47805,0.45555,0.224,86.82,-0.2578,0.0707,0.3286,2470.1761,0.22629,-426.630338,-426.618345,-426.617401,-426.668734,42.187,-2239.8356446721,-2254.528140398,-2268.755024446,-2074.305673071 -gdb_122012,CCCCC(O)COC,2.97184,0.59688,0.51765,1.779,87.3,-0.2566,0.073,0.3296,2236.4748,0.225926,-426.622292,-426.610334,-426.60939,-426.660709,41.713,-2234.7867072581,-2249.5011657991,-2263.7280498471,-2069.2699133461 -gdb_122013,CCCOC(C)CCC,2.32899,0.68821,0.55759,0.9027,94.43,-0.2456,0.0883,0.3339,2153.3948,0.249066,-390.705263,-390.692973,-390.692029,-390.744334,43.238,-2423.1849893461,-2439.468847896,-2454.881723954,-2244.96364822 -gdb_122014,CCCOC(C)CCO,2.35406,0.68182,0.55367,1.799,86.88,-0.2457,0.0819,0.3276,2088.8581,0.225771,-426.625637,-426.613573,-426.612628,-426.664643,41.966,-2236.8857248631,-2251.53366745,-2265.759923989,-2071.738533752 -gdb_122015,CCCOC(C)COC,4.6169,0.54526,0.50825,0.2177,88.07,-0.2476,0.0881,0.3357,2285.6585,0.225351,-426.617136,-426.605048,-426.604104,-426.65616,41.442,-2231.5512708541,-2246.1841532251,-2260.411037273,-2066.415374905 -gdb_122016,CCOC(C)CCCO,2.19059,0.70595,0.55879,1.2834,87.23,-0.2466,0.0822,0.3288,2062.0264,0.225698,-426.625306,-426.613259,-426.612315,-426.664192,41.922,-2236.6780193841,-2251.3366296241,-2265.563513672,-2071.455527193 -gdb_122017,CCOC(C)CCOC,2.27233,0.7296,0.57631,1.5497,87.81,-0.2434,0.085,0.3284,2028.4888,0.225384,-426.618085,-426.606073,-426.605129,-426.656945,41.405,-2232.1467768951,-2246.8273499501,-2261.054233998,-2066.90796947 -gdb_122018,CCOCC(C)CCO,5.022,0.51331,0.48493,0.4776,87.55,-0.2497,0.0801,0.3297,2332.3864,0.225977,-426.621785,-426.609785,-426.608841,-426.6602,41.719,-2234.4685601951,-2249.156663358,-2263.383547406,-2068.950511265 -gdb_122019,CCOCC(C)COC,5.35324,0.53226,0.5047,1.8228,88.33,-0.2482,0.0853,0.3335,2287.4341,0.225455,-426.615651,-426.603636,-426.602692,-426.65418,41.246,-2230.6194199891,-2245.2981105171,-2259.524994565,-2065.1729070851 -gdb_122020,CCOCC(C)OCC,4.65951,0.55958,0.52221,0.2079,88.31,-0.247,0.0903,0.3373,2240.3747,0.225187,-426.622621,-426.610573,-426.609629,-426.661422,41.546,-2234.9931577191,-2249.6511404501,-2263.878024498,-2069.7173272631 -gdb_122021,CCOCC(O)CCO,2.40746,0.67893,0.55213,0.7562,80.07,-0.255,0.0715,0.3264,2045.6896,0.202412,-462.547558,-462.535836,-462.534892,-462.585869,40.519,-2051.5572168031,-2064.642034471,-2077.682926509,-1899.0888450371 -gdb_122022,CCOCC(O)COC,2.82735,0.67511,0.56633,1.7284,80.7,-0.2529,0.0778,0.3306,2023.1249,0.202583,-462.542794,-462.531284,-462.530339,-462.580851,39.641,-2048.5677639271,-2061.785613503,-2074.825878032,-1895.940004875 -gdb_122023,COCC(C)CCCO,5.11491,0.49073,0.46433,2.2778,87.42,-0.2513,0.0799,0.3312,2398.7031,0.226193,-426.616404,-426.604421,-426.603477,-426.654741,41.574,-2231.0919342661,-2245.7907050821,-2260.01758913,-2065.524939634 -gdb_122024,COCC(C)OCCO,3.20505,0.66914,0.57583,1.7902,80.53,-0.2581,0.0815,0.3396,1969.6013,0.202611,-462.54022,-462.528758,-462.527814,-462.578371,39.642,-2046.9525557611,-2060.200525769,-2073.241417807,-1894.383782555 -gdb_122025,COCC(O)CCCO,3.016,0.59331,0.51466,2.9843,80.04,-0.258,0.0716,0.3296,2158.5583,0.202495,-462.542122,-462.530371,-462.529427,-462.580388,40.447,-2048.1460778791,-2061.212697786,-2074.253589824,-1895.649468208 -gdb_122026,COCCC(C)CCO,4.67411,0.49578,0.46436,2.3309,87.38,-0.2501,0.0788,0.3289,2400.0584,0.226125,-426.613899,-426.60183,-426.600886,-426.652678,41.623,-2229.5200242211,-2244.164829263,-2258.391713311,-2064.230388567 -gdb_122027,COCCC(C)COC,5.14334,0.51138,0.48228,0.0712,88.17,-0.2502,0.0854,0.3356,2354.3789,0.225889,-426.609179,-426.597242,-426.596298,-426.647485,41.05,-2226.5581817411,-2241.285817971,-2255.512702019,-2060.97173433 -gdb_122028,COCCC(O)CCO,5.67952,0.49342,0.46901,1.0156,80.2,-0.2494,0.0685,0.3178,2346.1707,0.202588,-462.543091,-462.531358,-462.530414,-462.581247,40.387,-2048.7541341001,-2061.832049169,-2074.872941207,-1896.188498439 -gdb_122029,COCCC(O)COC,4.39374,0.64011,0.58183,1.9608,80.79,-0.249,0.0783,0.3273,1974.2643,0.203044,-462.540458,-462.52918,-462.528236,-462.577907,39.233,-2047.1019029031,-2060.4653345671,-2073.5062266051,-1894.0926183791 -gdb_122030,OCCCC(O)CCO,5.64442,0.47426,0.45204,1.361,79.56,-0.2589,0.0692,0.328,2390.2621,0.202867,-462.550125,-462.538341,-462.537396,-462.588356,40.914,-2053.1680324061,-2066.2139445161,-2079.2542090451,-1900.64945992 -gdb_122031,CCCNC(=NC)C=O,3.81168,0.68545,0.5901,3.1351,86.32,-0.2251,-0.0643,0.1608,1911.2081,0.179347,-420.415224,-420.404012,-420.403068,-420.452871,38.357,-1944.6598036351,-1956.2875454051,-1968.142445433,-1805.0415611711 -gdb_122032,CN=C(C=O)NCCO,3.39809,0.78176,0.65314,4.0739,79.18,-0.2231,-0.062,0.1611,1692.0534,0.15646,-456.338018,-456.327349,-456.326405,-456.374879,36.588,-1759.879110932,-1770.0698570921,-1780.73876511,-1632.882584494 -gdb_122033,CCCCC(C=O)C#C,2.63178,0.75447,0.6104,2.3474,86.72,-0.2514,-0.0311,0.2202,1848.5294,0.178554,-387.073322,-387.06227,-387.061326,-387.111002,38.437,-2027.6641841191,-2039.3935823471,-2051.248482375,-1888.6828632901 -gdb_122034,CCCCC(C=O)C#N,2.44238,0.76469,0.60839,2.9151,81.54,-0.2761,-0.0511,0.225,1831.4938,0.168402,-403.179721,-403.169054,-403.16811,-403.217121,36.327,-1945.826342866,-1956.9081518061,-1968.170055829,-1813.0466934841 -gdb_122035,CCCNC(C=O)C#N,2.57266,0.79011,0.63018,3.458,78.45,-0.2612,-0.0573,0.2038,1763.3915,0.156892,-419.212291,-419.201689,-419.200745,-419.250049,35.707,-1817.660139652,-1827.893556424,-1838.562464442,-1691.482512459 -gdb_122036,CCCOC(C=O)C#C,2.66528,0.80365,0.64353,1.7385,80.56,-0.2478,-0.0422,0.2056,1745.1575,0.154216,-422.985425,-422.974559,-422.973615,-423.023174,36.939,-1836.1747926971,-1846.243174602,-1856.91208262,-1710.351708089 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-gdb_122109,CCC(CCOC)C=O,3.04781,0.68686,0.58866,1.7369,84.33,-0.2481,-0.0216,0.2265,1955.6351,0.202009,-425.430973,-425.419393,-425.418449,-425.469518,39.257,-2115.0749328011,-2128.2494842561,-2141.2903762941,-1963.0094218131 -gdb_122110,CCC(OCCO)C=O,1.96442,0.9657,0.73106,2.186,76.66,-0.2498,-0.035,0.2148,1614.4933,0.178819,-461.360322,-461.34933,-461.348385,-461.398245,37.787,-1934.4075615931,-1946.1733553431,-1958.0276278621,-1795.0666781071 -gdb_122111,CCCCC(CC)C=O,2.97371,0.66053,0.56929,2.6712,90.75,-0.2446,-0.0181,0.2265,2067.5255,0.225788,-389.518341,-389.506523,-389.505579,-389.557076,41.026,-2306.2323719621,-2321.0353092721,-2335.26219332,-2141.1711495841 -gdb_122112,CCCCC(CO)C=O,3.0291,0.67218,0.57807,3.8619,83.63,-0.2427,-0.0149,0.2278,1976.784,0.202456,-425.438533,-425.427038,-425.426094,-425.476589,39.691,-2119.8189008411,-2133.0467905611,-2146.087682599,-1967.4465379521 -gdb_122113,CCCCC(OC)C=O,2.52379,0.71941,0.587,1.9708,84.54,-0.2426,-0.0293,0.2132,1958.7305,0.20197,-425.432704,-425.42122,-425.420275,-425.470833,39.352,-2116.1611508801,-2129.3959431991,-2142.436207728,-1963.8345961481 -gdb_122114,CCCCN(CC)C=O,2.84553,0.68805,0.60219,3.9232,88.27,-0.2364,0.034,0.2705,1966.7794,0.215932,-405.58743,-405.576106,-405.575162,-405.625594,39.528,-2200.982169919,-2215.205916422,-2228.839804465,-2041.940013869 -gdb_122115,CCCOC(CC)C=O,2.11442,0.83106,0.62931,2.1795,84.2,-0.2417,-0.0283,0.2134,1855.3479,0.201808,-425.438096,-425.426601,-425.425657,-425.476341,39.473,-2119.544679408,-2132.772569128,-2145.813461166,-1967.29091572 -gdb_122116,CCCOC(CO)C=O,2.58023,0.78191,0.65011,3.5661,76.52,-0.245,-0.0318,0.2132,1779.7873,0.178802,-461.359276,-461.348221,-461.347277,-461.397151,37.768,-1933.7511871791,-1945.4774478621,-1957.33234789,-1794.3801832611 -gdb_122117,CCN(CCCO)C=O,2.24217,0.79959,0.63872,2.9768,80.58,-0.2397,0.0293,0.2691,1798.5041,0.192752,-441.507352,-441.496339,-441.495395,-441.545034,38.178,-2014.3992713681,-2027.040440173,-2039.488336206,-1868.16959408 -gdb_122118,CCN(CCOC)C=O,1.91547,1.07092,0.7883,3.2077,81.3,-0.2366,0.0338,0.2704,1558.4985,0.192434,-441.50191,-441.491006,-441.490062,-441.539367,37.612,-2010.9843673901,-2023.6939346761,-2036.141830709,-1864.613500577 -gdb_122119,CCOCC(CC)C=O,3.09093,0.73066,0.62213,3.4852,84.52,-0.2433,-0.0151,0.2282,1885.4129,0.201948,-425.436753,-425.425256,-425.424312,-425.474907,39.312,-2118.7019348211,-2131.928569523,-2144.969461561,-1966.391067814 -gdb_122120,CCOCC(CO)C=O,3.62144,0.68497,0.60721,3.805,76.91,-0.2528,-0.0346,0.2182,1863.5708,0.179382,-461.361529,-461.350689,-461.349745,-461.398759,37.269,-1935.1649649561,-1947.026140074,-1958.881040102,-1795.389217733 -gdb_122121,CCOCC(OC)C=O,2.0853,1.0116,0.80995,2.9303,76.74,-0.2425,-0.0296,0.2129,1536.9113,0.178045,-461.347374,-461.336188,-461.335244,-461.385385,37.696,-1926.2825750611,-1937.926632065,-1949.781532093,-1786.996912367 -gdb_122122,COC(CCCO)C=O,2.54298,0.71767,0.58494,1.4119,77.09,-0.2442,-0.0311,0.2131,1884.2741,0.178486,-461.352414,-461.341115,-461.340171,-461.390471,38.105,-1929.4452204211,-1941.018368908,-1952.873268936,-1790.188423141 -gdb_122123,COCCC(CO)C=O,3.10066,0.70125,0.59869,2.934,77.06,-0.2465,-0.0186,0.228,1864.5402,0.178685,-461.351238,-461.339961,-461.339017,-461.38922,37.925,-1928.7072698371,-1940.2942235221,-1952.1491235501,-1789.4034093821 -gdb_122124,COCCC(OC)C=O,2.59624,0.7493,0.60733,2.7812,77.79,-0.2455,-0.0322,0.2133,1850.6475,0.178144,-461.344792,-461.333529,-461.332585,-461.382831,37.598,-1924.6623468231,-1936.2580856341,-1948.112985662,-1785.3942543811 -gdb_122125,OCCCC(CO)C=O,3.07807,0.65651,0.56612,1.8562,75.84,-0.251,-0.0239,0.2271,1924.3788,0.17932,-461.359378,-461.348179,-461.347234,-461.397329,38.301,-1933.8151930971,-1945.4510924841,-1957.3053650031,-1794.4918798631 -gdb_122126,OCCOC(CO)C=O,2.49093,0.89074,0.71806,1.6157,69.09,-0.2535,-0.0389,0.2146,1567.2401,0.155819,-497.280598,-497.270063,-497.269119,-497.317924,36.119,-1748.0468012281,-1758.321633594,-1768.990541612,-1621.446232969 -gdb_122127,CCC(CC)CCCO,2.05907,0.69633,0.55557,1.3219,93.35,-0.2614,0.0808,0.3422,2111.9923,0.250017,-390.699283,-390.687039,-390.686095,-390.737937,43.424,-2419.432485526,-2435.7452094901,-2451.158085548,-2240.9494731471 -gdb_122128,CCC(CC)CCOC,2.07432,0.73137,0.57837,0.9864,94.09,-0.2493,0.0886,0.3378,2070.9755,0.249561,-390.692184,-390.679933,-390.678989,-390.731054,42.935,-2414.9777991351,-2431.2861305361,-2446.699006594,-2236.6303287 -gdb_122129,CCC(CC)OCCO,1.81221,1.09495,0.75644,2.0572,86.19,-0.254,0.0764,0.3304,1626.7297,0.226759,-426.626769,-426.615265,-426.614321,-426.66422,41.317,-2237.5960650511,-2252.5954126781,-2266.8222967261,-2071.4730974451 -gdb_122130,CCC(CCCO)OC,3.07342,0.66166,0.56949,1.28,86.54,-0.2432,0.0807,0.3238,2019.633,0.225724,-426.617918,-426.605738,-426.604793,-426.656931,41.963,-2232.041982892,-2246.6171344351,-2260.843390974,-2066.8991843441 -gdb_122131,CCC(CCOC)OC,3.08214,0.69262,0.59191,1.596,87.21,-0.2449,0.081,0.3259,1980.7317,0.225426,-426.610412,-426.598296,-426.597351,-426.649229,41.436,-2227.3319003381,-2241.9472124571,-2256.1734689961,-2062.066110026 -gdb_122132,CCC(CO)CCCO,2.08673,0.70619,0.55897,2.1323,86.37,-0.2587,0.0784,0.3371,2044.4238,0.226584,-426.621818,-426.609776,-426.608831,-426.660369,42.167,-2234.4892679921,-2249.1510157771,-2263.3772723161,-2069.056560286 -gdb_122133,CCC(CO)CCOC,2.10181,0.74187,0.58302,1.3618,87.1,-0.2464,0.0781,0.3245,2003.3544,0.226146,-426.614444,-426.602404,-426.60146,-426.653139,41.668,-2229.8620166261,-2244.525019429,-2258.751903477,-2064.519670216 -gdb_122134,CCC(CO)OCCO,1.89565,1.03654,0.7664,1.6119,78.94,-0.2566,0.0619,0.3186,1584.158,0.203475,-462.550427,-462.539198,-462.538253,-462.588139,39.71,-2053.3575401241,-2066.751719729,-2079.7919842581,-1900.5132904671 -gdb_122135,CCCCC(CC)CC,2.03586,0.69989,0.55818,0.0443,100.62,-0.2919,0.0907,0.3827,2186.4444,0.273394,-354.779205,-354.766746,-354.765802,-354.818024,44.704,-2605.917492673,-2623.8730351991,-2640.471903267,-2414.423081179 -gdb_122136,CCCCC(CC)CO,2.91221,0.61656,0.53857,1.4945,93.72,-0.2627,0.0764,0.3392,2185.9654,0.249951,-390.70048,-390.688234,-390.68729,-390.739266,43.409,-2420.1836137991,-2436.4950827451,-2451.907958803,-2241.7834326081 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-gdb_122145,CCOCC(CC)OC,2.52898,0.76984,0.67223,1.0979,87.47,-0.2425,0.0828,0.3254,1862.3624,0.225378,-426.611195,-426.599232,-426.598288,-426.64984,41.307,-2227.8232398851,-2242.5345608811,-2256.761444929,-2062.449518025 -gdb_122146,CCOCC(CO)CO,3.27639,0.67582,0.58723,2.7904,79.68,-0.2494,0.0648,0.3142,1937.8172,0.203786,-462.548446,-462.537259,-462.536315,-462.585677,39.505,-2052.1144447951,-2065.5349797781,-2078.5758718161,-1898.968363309 -gdb_122147,CCOCC(CO)OC,2.19977,1.02504,0.95902,1.8348,79.37,-0.245,0.0764,0.3214,1450.1685,0.203388,-462.539456,-462.528342,-462.527397,-462.576819,39.064,-2046.4731388851,-2059.9394820251,-2072.9797465541,-1893.4098885871 -gdb_122148,COC(CO)CCCO,2.6201,0.70962,0.60353,1.0065,79.18,-0.2503,0.0728,0.3232,1894.0608,0.203269,-462.54269,-462.531217,-462.530272,-462.580458,39.949,-2048.5025029911,-2061.7435704,-2074.783834929,-1895.6933938381 -gdb_122149,COCCC(CO)CO,3.36216,0.62682,0.55438,2.3574,79.86,-0.247,0.06,0.307,2021.8321,0.203706,-462.540716,-462.529393,-462.528449,-462.578284,39.59,-2047.2638002251,-2060.5989939841,-2073.6398860221,-1894.329189272 -gdb_122150,COCCC(CO)OC,2.65781,0.74216,0.62835,2.9793,79.85,-0.2468,0.0709,0.3177,1858.856,0.202821,-462.535191,-462.523706,-462.522761,-462.573101,39.484,-2043.7968130001,-2057.030350301,-2070.07061483,-1891.076810125 -gdb_122151,C(CC(CO)CO)CO,2.19754,0.69184,0.55393,1.4209,78.99,-0.2547,0.0717,0.3264,1996.0297,0.203342,-462.544814,-462.533101,-462.532157,-462.582814,40.822,-2049.8353321071,-2062.925797356,-2075.966689394,-1897.1718050421 -gdb_122152,C(COC(CO)CO)O,1.98236,1.32692,1.27931,2.4338,71.85,-0.2525,0.0717,0.3242,1178.0096,0.182977,-498.475983,-498.466561,-498.465617,-498.510043,35.624,-1870.3100272791,-1883.0603826501,-1894.915282678,-1728.2890528541 -gdb_122153,CC1(CC1O)OCCO,3.51864,0.78361,0.77444,3.0858,76.04,-0.249,0.0748,0.3237,1578.8022,0.179494,-461.329125,-461.318685,-461.317741,-461.365163,38.146,-1914.8311633201,-1926.9433420381,-1938.7982420661,-1774.307425369 -gdb_122154,CC1(CCCO)CC1O,4.33637,0.62962,0.60811,1.756,82.87,-0.2507,0.0784,0.3291,1889.6677,0.203298,-425.406107,-425.395124,-425.39418,-425.442522,39.955,-2099.4712940071,-2113.0204683351,-2126.061360373,-1946.0691888491 -gdb_122155,CC1CC1(C)CCCO,4.18863,0.62968,0.60708,1.3634,90.27,-0.2557,0.0808,0.3365,1959.4506,0.226738,-389.482988,-389.471629,-389.470685,-389.519918,41.264,-2284.048046285,-2299.1390102261,-2313.365894274,-2117.8541701621 -gdb_122156,CC1CC1(C)OCCO,3.13268,0.87623,0.77151,2.1782,83.23,-0.2515,0.0794,0.3309,1590.3331,0.203126,-425.407071,-425.39635,-425.395405,-425.443387,39.348,-2100.076212683,-2113.7897943691,-2126.830058898,-1946.611984134 -gdb_122157,CC1CC1(O)CCCO,4.54756,0.63168,0.61453,1.6577,83.28,-0.2509,0.0731,0.324,1906.5532,0.203012,-425.410532,-425.399465,-425.398521,-425.447126,40.119,-2102.2480213321,-2115.7444849041,-2128.7853769421,-1948.9582402851 -gdb_122158,CC1OC1(C)CCCO,4.35626,0.64512,0.61777,2.6387,83.26,-0.255,0.0794,0.3344,1895.3268,0.202431,-425.414449,-425.403205,-425.402261,-425.451616,39.861,-2104.7059740851,-2118.0913685641,-2131.132260602,-1951.775755695 -gdb_122159,CCCCC1(C)CC1C,2.86443,0.72558,0.6528,0.1126,97.39,-0.2535,0.0864,0.3399,1922.4708,0.250339,-353.562559,-353.551081,-353.550137,-353.599487,42.453,-2470.3127977731,-2487.1068211401,-2502.519697198,-2291.0027285321 -gdb_122160,CCCCC1(C)CC1O,2.86745,0.73959,0.66471,1.2661,90.08,-0.2501,0.0829,0.333,1846.4767,0.226622,-389.48616,-389.474952,-389.474008,-389.522977,41.258,-2286.038504833,-2301.2242226331,-2315.451106681,-2119.7737201931 -gdb_122161,CCCCC1(C)CN1C,2.73222,0.79991,0.70907,1.1854,93.83,-0.2177,0.0806,0.2984,1779.5193,0.238429,-369.596045,-369.584754,-369.58381,-369.6327,41.572,-2342.7213928031,-2358.7435801001,-2373.563460153,-2169.6173875721 -gdb_122162,CCCCC1(C)OC1C,2.8512,0.7538,0.67141,1.6867,90.32,-0.2539,0.0885,0.3423,1847.2764,0.225938,-389.494383,-389.482983,-389.482039,-389.531719,41.093,-2291.1985113401,-2306.2637474121,-2320.49063146,-2125.2594038711 -gdb_122163,CCCCC1(O)CC1C,3.07503,0.71755,0.65269,1.2962,90.23,-0.2481,0.0777,0.3258,1884.4545,0.226545,-389.489004,-389.477782,-389.476838,-389.525681,41.355,-2287.8231404291,-2303.0000731031,-2317.226957151,-2121.4705045291 -gdb_122164,CCCCC1(O)CC1O,3.08994,0.72839,0.66154,1.9814,83.02,-0.2434,0.0744,0.3178,1812.698,0.203004,-425.411393,-425.400513,-425.399569,-425.447651,40.107,-2102.788306581,-2116.4021143361,-2129.443006374,-1949.2876825101 -gdb_122165,CCCOC1(C)CC1C,2.73316,0.84074,0.73454,0.8775,90.62,-0.2414,0.089,0.3304,1727.5126,0.226049,-389.484884,-389.473628,-389.472683,-389.521636,41.061,-2285.2378033491,-2300.3934007171,-2314.619657256,-2118.932230624 -gdb_122166,CCCOC1(C)CC1O,2.77847,0.8563,0.7479,2.5431,83.03,-0.2327,0.0841,0.3167,1655.5563,0.202631,-425.407787,-425.396943,-425.395998,-425.44425,39.62,-2100.5255091271,-2114.1619072061,-2127.202171735,-1947.153524401 -gdb_122167,CCOCC1(C)CC1C,3.02394,0.79118,0.71408,0.9143,91.24,-0.2478,0.0851,0.3329,1762.6765,0.226313,-389.481994,-389.47073,-389.469786,-389.518801,40.806,-2283.424302339,-2298.574879635,-2312.801763683,-2117.153242609 -gdb_122168,CCOCC1(C)CC1O,2.68092,0.98181,0.82307,2.7621,83.54,-0.2202,0.0761,0.2963,1528.3967,0.203305,-425.407698,-425.397062,-425.396118,-425.443551,39.107,-2100.4696608261,-2114.236580777,-2127.277472815,-1946.71489561 -gdb_122169,CCOCC1(C)CN1C,2.74898,0.91219,0.80098,1.974,87.68,-0.2208,0.0796,0.3004,1594.5491,0.214434,-405.516185,-405.505115,-405.504171,-405.552706,39.88,-2156.2752912141,-2170.658425003,-2184.292313046,-1996.202137877 -gdb_122170,CCOCC1(C)NC1C,3.17307,0.78951,0.7086,1.3601,87.86,-0.2384,0.081,0.3195,1747.2952,0.21487,-405.526733,-405.515561,-405.514616,-405.563661,40.036,-2162.894256146,-2177.213384017,-2190.846644551,-2003.0764989721 -gdb_122171,CCOCC1(C)OC1C,3.22308,0.79557,0.71039,2.3509,84.16,-0.252,0.0848,0.3368,1724.0184,0.201996,-425.411513,-425.400412,-425.399468,-425.448391,39.407,-2102.8636076611,-2116.3387359271,-2129.379627965,-1949.7520391701 -gdb_122172,CCOCC1(O)CC1C,3.35821,0.78097,0.71536,1.9152,84.12,-0.239,0.0819,0.321,1721.9414,0.20286,-425.409181,-425.398313,-425.397368,-425.445711,39.433,-2101.400256673,-2115.0215945361,-2128.061859065,-1948.07031505 -gdb_122173,CCOCC1(O)CC1O,3.38109,0.79353,0.72479,1.6874,76.84,-0.2385,0.0767,0.3152,1651.1936,0.179306,-461.331476,-461.320934,-461.31999,-461.367652,38.186,-1916.3064369791,-1928.3546097791,-1940.2095098071,-1775.8692952701 -gdb_122174,CN1CC1(C)CCCO,3.06931,0.71627,0.69521,1.3231,86.87,-0.2198,0.0817,0.3015,1785.4234,0.215033,-405.517243,-405.506114,-405.505169,-405.553981,40.278,-2156.939195736,-2171.2853064941,-2184.918567028,-1997.0022118521 -gdb_122175,COCCC1(C)CC1C,2.90499,0.76351,0.68179,0.9182,90.86,-0.2489,0.0872,0.336,1808.6102,0.226511,-389.47567,-389.464395,-389.463451,-389.512607,40.697,-2279.455935423,-2294.5996101201,-2308.826494168,-2113.2664518631 -gdb_122176,COCCC1(C)CC1O,2.92203,0.7775,0.69409,2.1083,83.57,-0.247,0.0818,0.3288,1734.9515,0.202853,-425.398877,-425.387906,-425.386962,-425.435498,39.471,-2094.9344039371,-2108.491108373,-2121.532000411,-1941.661565633 -gdb_122177,COCCC1(C)CN1C,2.80738,0.83947,0.73785,0.6756,87.4,-0.221,0.082,0.3031,1674.8359,0.214665,-405.508843,-405.49779,-405.496846,-405.545362,39.792,-2151.6681201361,-2166.0619215781,-2179.695809621,-1991.593711781 -gdb_122178,COCCC1(C)OC1C,2.88778,0.7959,0.70239,1.006,83.73,-0.2508,0.0903,0.3411,1732.8357,0.202168,-425.407118,-425.39596,-425.395016,-425.444381,39.309,-2100.1057056061,-2113.545065859,-2126.585957897,-1947.2357280801 -gdb_122179,COCCC1(O)CC1C,3.11662,0.75357,0.68092,1.7452,83.68,-0.2536,0.0723,0.326,1772.0511,0.20263,-425.401374,-425.390328,-425.389384,-425.438087,39.65,-2096.50129391,-2110.010935171,-2123.051827209,-1943.2861864341 -gdb_122180,COCCC1(O)CC1O,2.60657,1.11932,0.92334,4.3429,75.44,-0.2201,0.0671,0.2872,1348.4567,0.180027,-461.324929,-461.314752,-461.313808,-461.360203,37.686,-1912.1981355561,-1924.4753491411,-1936.330249169,-1771.194980729 -gdb_122181,OCCCC1(O)CC1O,3.14309,0.7254,0.65895,1.6795,75.78,-0.2449,0.0746,0.3195,1739.4746,0.179558,-461.331621,-461.320942,-461.319997,-461.367788,38.836,-1916.3974257841,-1928.3596298511,-1940.2139023701,-1775.9546364941 -gdb_122182,CC1(CCC1)OCCO,3.39271,0.84025,0.82736,2.3718,82.48,-0.2528,0.0786,0.3314,1545.0691,0.204369,-425.409964,-425.399877,-425.398933,-425.445591,37.666,-2101.8915962201,-2116.0030186121,-2129.04391065,-1947.99501397 -gdb_122183,CC1(CCC1)CCCO,3.63877,0.68724,0.66959,1.313,89.33,-0.2615,0.0795,0.3409,1822.9307,0.227964,-389.482669,-389.471998,-389.471054,-389.518863,39.539,-2283.847870914,-2299.3705610471,-2313.597445095,-2117.1921481671 -gdb_122184,CC1(CCCO)CCO1,3.44099,0.7397,0.70507,2.5755,82.29,-0.2405,0.0785,0.319,1715.1535,0.203979,-425.410782,-425.400231,-425.399287,-425.447281,37.982,-2102.4048985821,-2116.2251567981,-2129.2660488361,-1949.05550418 -gdb_122185,CC1(COC1)CCCO,3.43159,0.71245,0.67578,2.1851,81.9,-0.2427,0.0723,0.315,1751.942,0.204166,-425.401852,-425.391281,-425.390337,-425.438761,37.703,-2096.8012432121,-2110.6089512481,-2123.649843286,-1943.7091275001 -gdb_122186,CC1(COC1)OCCO,3.37244,0.84557,0.82441,1.4957,75.14,-0.2522,0.0639,0.3161,1499.3879,0.180534,-461.32622,-461.316262,-461.315317,-461.362227,35.879,-1913.0082496751,-1925.422887731,-1937.27716025,-1772.465058945 -gdb_122187,CCCCC1(CCC1)C,3.56416,0.69004,0.67219,0.0518,96.56,-0.276,0.0802,0.3562,1896.196,0.251302,-353.562591,-353.551688,-353.550744,-353.599046,40.832,-2470.332878061,-2487.4877191031,-2502.900595161,-2290.725997063 -gdb_122188,CCCCC1(C)CCO1,3.35674,0.7442,0.70899,1.5333,89.53,-0.2391,0.0801,0.3191,1784.5748,0.227379,-389.490963,-389.480193,-389.479249,-389.527612,39.269,-2289.0524305601,-2304.5129973021,-2318.73988135,-2122.682224408 -gdb_122189,CCCCC1(COC1)C,3.38691,0.71272,0.67716,1.9761,89.11,-0.2415,0.0734,0.3149,1827.4664,0.227526,-389.481867,-389.471053,-389.470109,-389.519129,38.995,-2283.3446086961,-2298.7775650421,-2313.00444909,-2117.3590655611 -gdb_122190,CCCCC1(CCC1)O,3.3491,0.73185,0.69282,1.4429,89.45,-0.2508,0.0749,0.3257,1805.7912,0.227574,-389.492358,-389.481687,-389.480743,-389.52849,39.798,-2289.9278056151,-2305.4504957481,-2319.677379796,-2123.23317731 -gdb_122191,CCCCC1(COC1)O,3.53499,0.72317,0.68899,0.7613,82.28,-0.251,0.0612,0.3121,1768.2723,0.203699,-425.410697,-425.400237,-425.399293,-425.447031,37.918,-2102.3515603171,-2116.2289218521,-2129.2698138901,-1948.89862693 -gdb_122192,CCCOC1(CCC1)C,3.59584,0.76063,0.73171,0.8962,89.96,-0.2403,0.0849,0.3252,1745.7062,0.227125,-389.486908,-389.476243,-389.475298,-389.523151,39.468,-2286.5078815651,-2302.034336752,-2316.260593291,-2119.882906759 -gdb_122193,CCCOC1(COC1)C,3.59029,0.76734,0.72952,2.1938,82.57,-0.2447,0.0724,0.317,1696.0315,0.203383,-425.403758,-425.393267,-425.392323,-425.440189,37.628,-2097.9972753661,-2111.855184122,-2124.89607616,-1944.605210352 -gdb_122194,CCOCC1(CCC1)C,3.1849,0.82432,0.77433,0.8714,90.26,-0.2498,0.0817,0.3315,1666.9633,0.22725,-389.483575,-389.472888,-389.471943,-389.519839,39.23,-2284.416394068,-2299.929044057,-2314.155300596,-2117.804596951 -gdb_122195,CCOCC1(C)CCO1,3.5474,0.79979,0.76676,1.4161,82.91,-0.2422,0.0791,0.3213,1640.798,0.203346,-425.409867,-425.399313,-425.398368,-425.446433,37.639,-2101.8307278471,-2115.649103536,-2128.689368065,-1948.523376548 -gdb_122196,CCOCC1(COC1)C,3.35089,0.81015,0.76472,2.0864,82.9,-0.2427,0.0782,0.3209,1634.5848,0.203671,-425.402407,-425.391923,-425.390979,-425.438774,37.333,-2097.1495107071,-2111.0118120261,-2124.052704064,-1943.7172851171 -gdb_122197,CCOCC1(CCC1)O,3.5235,0.81298,0.77615,2.1192,83.21,-0.2485,0.0794,0.3279,1627.3305,0.20418,-425.414752,-425.404561,-425.403617,-425.450465,37.683,-2104.8961093121,-2118.9422707681,-2131.983162806,-1951.0534928361 -gdb_122198,CCOCC1(COC1)O,3.73393,0.79724,0.76457,3.1286,75.93,-0.2453,0.0702,0.3155,1597.4137,0.180462,-461.3316,-461.321598,-461.320653,-461.367467,35.827,-1916.3842480951,-1928.771275755,-1940.625548274,-1775.753206105 -gdb_122199,CC1(CCC1)CCOC,3.69188,0.71991,0.6982,0.9983,90.04,-0.2495,0.0782,0.3277,1787.153,0.22763,-389.475237,-389.464617,-389.463673,-389.511356,39.025,-2279.184224026,-2294.7389171181,-2308.965801166,-2112.481438104 -gdb_122200,COCCC1(C)CCO1,3.45836,0.77913,0.73813,1.0897,82.95,-0.2424,0.0771,0.3195,1677.6704,0.203678,-425.403413,-425.392901,-425.391957,-425.439864,37.474,-2097.7807847611,-2111.625515828,-2124.666407866,-1944.401269927 -gdb_122201,CC1(COC1)CCOC,3.64572,0.72973,0.69791,2.222,82.61,-0.2443,0.0703,0.3146,1732.0652,0.203851,-425.394147,-425.383647,-425.382703,-425.430802,37.175,-2091.966286367,-2105.8185475421,-2118.85943958,-1938.7147833691 -gdb_122202,COCCC1(CCC1)O,3.42986,0.76623,0.72161,1.7504,82.94,-0.2545,0.0678,0.3223,1698.2552,0.20372,-425.404152,-425.393671,-425.392727,-425.440265,38.07,-2098.2445139121,-2112.108697758,-2125.149589796,-1944.652901036 -gdb_122203,COCCC1(COC1)O,3.65256,0.75634,0.71637,1.5864,75.73,-0.2508,0.058,0.3088,1661.1869,0.179969,-461.323008,-461.312799,-461.311854,-461.359168,36.118,-1910.9926907671,-1923.249824064,-1935.104096583,-1770.545508914 -gdb_122204,C1CC(C1)(CCCO)O,3.41166,0.72941,0.69087,1.9935,82.23,-0.2525,0.0743,0.3268,1732.7174,0.204199,-425.412515,-425.402074,-425.401129,-425.448454,38.5,-2103.492371679,-2117.3816558851,-2130.4219204141,-1949.791572237 -gdb_122205,C1C(CO1)(CCCO)O,3.59335,0.72104,0.687,1.0851,75.07,-0.2522,0.0602,0.3124,1695.1868,0.180266,-461.330522,-461.32026,-461.319316,-461.36673,36.655,-1915.7077933931,-1927.9316687131,-1939.7865687411,-1775.290731972 -gdb_122206,CCC1(CC1)OCCO,2.31133,1.09124,0.86809,2.0382,82.52,-0.2534,0.0771,0.3305,1451.2836,0.203967,-425.405123,-425.39473,-425.393786,-425.441103,38.49,-2098.8538251511,-2112.773229789,-2125.814121827,-1945.1787535781 -gdb_122207,CCC1(CC1)CCCO,2.47868,0.79008,0.67567,1.2828,89.35,-0.2607,0.0796,0.3403,1789.4844,0.227429,-389.480872,-389.469817,-389.468872,-389.517879,40.455,-2282.720237241,-2298.0019639181,-2312.228220457,-2116.5746793111 -gdb_122208,CCC1(CCCO)CO1,3.25037,0.70486,0.64145,1.5843,82.13,-0.2596,0.0794,0.339,1831.4142,0.203688,-425.407466,-425.396677,-425.395733,-425.444452,38.737,-2100.3240787381,-2113.9949898121,-2127.0358818501,-1947.2802812191 -gdb_122209,CCC1(CC1)CCOC,2.50625,0.83118,0.70375,1.0413,90.05,-0.2497,0.0807,0.3304,1754.7611,0.22714,-389.473696,-389.462689,-389.461745,-389.510609,39.926,-2278.2172326571,-2293.5290797661,-2307.755963814,-2112.012688881 -gdb_122210,CCC1(CCOC)CO1,3.34728,0.73923,0.66999,1.3052,83.02,-0.2519,0.0899,0.3418,1792.0856,0.203131,-425.399474,-425.388618,-425.387674,-425.4367,38.317,-2095.3090268101,-2108.9378947811,-2121.978786819,-1942.415831451 -gdb_122211,CCCCC1(CC1)CC,2.44551,0.79266,0.6773,0.1287,96.57,-0.2606,0.0807,0.3413,1860.5875,0.250887,-353.560816,-353.549569,-353.548625,-353.597899,41.711,-2469.219049586,-2486.1580275321,-2501.57090359,-2290.00624424 -gdb_122212,CCCCC1(CC)CO1,3.19019,0.71262,0.6466,1.6629,89.62,-0.2577,0.0896,0.3473,1898.8688,0.227018,-389.486886,-389.475855,-389.474911,-389.523949,40.049,-2286.4940763671,-2301.7908632601,-2316.017747308,-2120.3836589411 -gdb_122213,CCCCC1(CC1)OC,2.7218,0.79756,0.69695,1.0475,89.8,-0.2445,0.0823,0.3267,1785.1342,0.226654,-389.476899,-389.465824,-389.46488,-389.513845,40.267,-2280.2271439841,-2295.4963204811,-2309.723204529,-2114.0433080051 -gdb_122214,CCCCC1(CC1)CO,2.51873,0.79557,0.68283,1.2768,89.83,-0.2599,0.0729,0.3328,1803.2993,0.227331,-389.482438,-389.471312,-389.470368,-389.519713,40.488,-2283.7029163351,-2298.9400898731,-2313.166973921,-2117.7255308171 -gdb_122215,CCCCC1(CO)CN1,3.2688,0.70557,0.64637,2.9626,85.95,-0.2437,0.0683,0.312,1857.3516,0.216957,-405.529069,-405.518515,-405.517571,-405.565348,38.858,-2164.3601171701,-2179.0670456031,-2192.700933646,-2004.135106655 -gdb_122216,CCCCC1(CO)CO1,3.32177,0.71181,0.65618,1.9344,82.28,-0.2606,0.0854,0.346,1825.4535,0.204082,-425.412008,-425.401465,-425.400521,-425.4485,38.276,-2103.1742246161,-2116.9995029041,-2130.0403949421,-1949.8204376511 -gdb_122217,CCCOC1(CC1)CC,2.50786,0.87509,0.73591,0.9347,89.9,-0.2438,0.0847,0.3285,1716.3023,0.226445,-389.482103,-389.470985,-389.470041,-389.51922,40.431,-2283.49270082,-2298.73489443,-2312.961778478,-2117.41616888 -gdb_122218,CCCOC1(CC1)CO,2.56793,0.88212,0.74295,2.1858,82.76,-0.2507,0.0791,0.3298,1655.0791,0.203522,-425.404156,-425.393466,-425.392522,-425.440761,38.801,-2098.2470239481,-2111.980058413,-2125.020950451,-1944.9641455 -gdb_122219,CCC1(CC1)COCC,2.44659,0.892,0.75143,0.8131,90.46,-0.2492,0.0805,0.3296,1690.7578,0.226914,-389.48056,-389.469505,-389.468561,-389.517701,40.037,-2282.5244544331,-2297.8061811101,-2312.033065158,-2116.462982709 -gdb_122220,CCOCC1(CC)CN1,4.3696,0.73391,0.67247,2.4369,86.95,-0.2341,0.0811,0.3152,1797.3428,0.216057,-405.523706,-405.512867,-405.511923,-405.560307,39.005,-2160.9947864031,-2175.5228747711,-2189.156762814,-2000.9718337861 -gdb_122221,CCOCC1(CC)CO1,2.40954,1.03264,0.997,1.2199,82.12,-0.2447,0.0907,0.3355,1410.7452,0.20329,-425.402568,-425.391958,-425.391014,-425.439265,38.324,-2097.250539656,-2111.0337748411,-2124.074666879,-1944.0253920361 -gdb_122222,CCOCC1(CC1)OC,2.71563,0.88615,0.76525,1.8731,83.83,-0.2457,0.0785,0.3242,1634.207,0.202708,-425.392396,-425.381584,-425.380639,-425.429245,38.517,-2090.8675181081,-2104.523996475,-2117.564261004,-1937.737751856 -gdb_122223,CCOCC1(CC1)CO,2.64702,0.95218,0.79691,2.8613,83.54,-0.2469,0.0753,0.3222,1560.1907,0.204159,-425.406459,-425.395931,-425.394987,-425.442723,38.241,-2099.6921771751,-2113.5268680981,-2126.567760136,-1946.1953181581 -gdb_122224,CCOCC1(CO)CN1,2.6369,0.93179,0.7829,2.4259,79.02,-0.2435,0.0825,0.3261,1557.948,0.19323,-441.446686,-441.4363,-441.435356,-441.483293,37.295,-1976.3308103741,-1989.3654273221,-2001.813323355,-1829.4265609111 -gdb_122225,CCOCC1(CO)CO1,2.67678,0.95113,0.7905,2.3891,76.02,-0.254,0.0678,0.3219,1528.6888,0.180099,-461.326797,-461.316514,-461.31557,-461.362819,36.684,-1913.3703223681,-1925.581019999,-1937.435920027,-1772.836544273 -gdb_122226,COC1(CC1)CCCO,2.76417,0.79441,0.69475,2.3331,82.61,-0.2463,0.0786,0.3249,1715.1707,0.203265,-425.396602,-425.385765,-425.384821,-425.433282,38.977,-2093.506820962,-2107.1476116041,-2120.188503642,-1940.271005689 -gdb_122227,COCCC1(CC1)OC,2.79722,0.83647,0.72442,0.2833,83.22,-0.2457,0.0849,0.3306,1679.8595,0.202958,-425.389844,-425.37903,-425.378086,-425.426524,38.477,-2089.2661151401,-2102.921338489,-2115.962230527,-1936.0302998671 -gdb_122228,COCCC1(CC1)CO,2.58339,0.82811,0.70535,1.5065,82.99,-0.2498,0.0744,0.3242,1705.3019,0.203866,-425.397022,-425.386273,-425.385329,-425.433832,38.534,-2093.770374742,-2107.4663861761,-2120.507278214,-1940.616135639 -gdb_122229,COCCC1(CO)CN1,2.69936,0.87653,0.74508,1.2685,79.24,-0.2487,0.065,0.3137,1609.2965,0.193062,-441.440946,-441.430515,-441.429571,-441.47723,37.263,-1972.7289087141,-1985.7352877571,-1998.18318379,-1825.621973844 -gdb_122230,COCCC1(CO)CO1,3.49648,0.73804,0.67935,1.1406,75.73,-0.2561,0.0845,0.3406,1719.9192,0.180275,-461.324387,-461.314081,-461.313136,-461.360734,36.507,-1911.8580256781,-1924.0542906021,-1935.908563121,-1771.5281880081 -gdb_122231,C1CC1(CCCO)CO,2.55468,0.79262,0.6811,0.2948,82.6,-0.26,0.0727,0.3327,1732.2726,0.203906,-425.402629,-425.391705,-425.390761,-425.439776,39.226,-2097.2888177051,-2110.875015064,-2123.915907102,-1944.346049135 -gdb_122232,OCCCC1(CO)CN1,2.65051,0.83098,0.71445,3.3235,78.62,-0.2463,0.0651,0.3114,1647.4729,0.193379,-441.446988,-441.436519,-441.435575,-441.483328,37.765,-1976.520318092,-1989.502851793,-2001.950747826,-1829.448523726 -gdb_122233,OCCCC1(CO)CO1,3.38714,0.70907,0.65209,3.109,75.07,-0.2615,0.0746,0.3361,1755.0506,0.180614,-461.331659,-461.321312,-461.320368,-461.368016,37.027,-1916.4212711261,-1928.5918081811,-1940.446708209,-1776.0977085461 -gdb_122234,C1CC1(CO)OCCO,2.48668,1.20031,0.94375,2.5876,75.66,-0.2485,0.072,0.3205,1315.5238,0.181378,-461.32702,-461.317271,-461.316327,-461.361694,36.454,-1913.5102568751,-1926.056044312,-1937.91094434,-1772.130596648 -gdb_122235,CCCCC1(CC1)C#C,2.67194,0.82161,0.69712,0.6878,92.78,-0.2394,0.0565,0.2958,1738.4529,0.203386,-351.121055,-351.110449,-351.109505,-351.157205,39.297,-2193.9503040651,-2207.7373043041,-2220.778196342,-2040.893956366 -gdb_122236,CCCCC1(CC1)C#N,2.73321,0.81871,0.6991,4.0655,87.43,-0.2822,0.0377,0.3199,1713.1403,0.193331,-367.229825,-367.219602,-367.218658,-367.265828,37.053,-2113.6002866511,-2126.7384425841,-2139.186338617,-1966.8290690961 -gdb_122237,CCCCC1(CN1)C#C,2.68578,0.83067,0.70215,1.8939,89.14,-0.2428,0.044,0.2869,1706.8974,0.192149,-367.158781,-367.148363,-367.147419,-367.194811,38.276,-2069.019537255,-2082.0353289331,-2094.483224966,-1922.2652624431 -gdb_122238,CCCCC1(CN1)C#N,2.74639,0.82778,0.70404,4.8779,83.91,-0.2715,0.0239,0.2953,1682.0245,0.181884,-383.266052,-383.255976,-383.255032,-383.301965,36.182,-1987.7288838501,-2000.0701033531,-2011.925003381,-1847.2785644521 -gdb_122239,CCCCC1(CO1)C#C,2.72065,0.83537,0.70751,1.6516,85.51,-0.26,0.0263,0.2862,1682.323,0.179341,-387.041911,-387.031567,-387.030623,-387.077987,37.541,-2007.9534989201,-2020.1271735201,-2031.982073548,-1867.9656536551 -gdb_122240,CCCCC1(CO1)C#N,2.78351,0.83212,0.70899,3.7813,80.44,-0.2971,0.0046,0.3017,1658.1321,0.169031,-403.147226,-403.13722,-403.136275,-403.183183,35.486,-1925.4354379111,-1936.9320303001,-1948.193306814,-1791.7502930421 -gdb_122241,CCCNC1(CC1)C#N,2.78942,0.84941,0.72495,4.6615,84.41,-0.2354,0.0315,0.2669,1650.7362,0.181659,-383.263911,-383.253786,-383.252842,-383.29973,36.7,-1986.385387081,-1998.6958586431,-2010.550758671,-1845.876081837 -gdb_122242,CCCOC1(CC1)C#C,2.73225,0.8995,0.74998,0.8987,86.26,-0.2406,0.0393,0.2798,1610.6596,0.179229,-387.037628,-387.02731,-387.026365,-387.073553,37.766,-2005.265877873,-2017.455867707,-2029.310140226,-1865.183278749 -gdb_122243,CCCOC1(CC1)C#N,2.78962,0.89574,0.752,3.6464,81.06,-0.2722,0.0198,0.2921,1586.3945,0.168976,-403.144582,-403.134607,-403.133663,-403.180368,35.678,-1923.7763041151,-1935.2923492831,-1946.554253306,-1789.983855207 -gdb_122244,CCNCC1(CN1)C#N,2.74499,0.8857,0.74537,5.528,81.44,-0.2378,0.0254,0.2632,1593.0645,0.17063,-399.302303,-399.292389,-399.291444,-399.338028,35.395,-1861.872541265,-1873.4262369731,-1884.687513487,-1727.6816241421 -gdb_122245,CCNCC1(CO1)C#N,2.76657,0.89416,0.75563,4.4008,77.92,-0.2375,0.006,0.2435,1563.8739,0.157859,-419.184048,-419.174205,-419.173261,-419.219854,34.656,-1799.9374029651,-1810.647099068,-1821.316007086,-1672.534878204 -gdb_122246,CCOCC1(CC1)C#C,2.65524,0.92178,0.77137,1.3095,86.57,-0.2407,0.0555,0.2962,1581.3885,0.179402,-387.037605,-387.027228,-387.026283,-387.073758,37.59,-2005.251445166,-2017.404411969,-2029.258684488,-1865.311918094 -gdb_122247,CCOCC1(CC1)C#N,2.70944,0.92277,0.77688,4.5387,81.31,-0.2661,0.0363,0.3024,1551.9136,0.169354,-403.146128,-403.136143,-403.135198,-403.18212,35.343,-1924.746433029,-1936.256203107,-1947.517479621,-1791.083250975 -gdb_122248,CCOCC1(CN1)C#C,2.15682,1.30681,1.03476,1.5257,81.91,-0.245,0.0329,0.2779,1264.4208,0.168657,-403.071208,-403.061199,-403.060255,-403.107482,36.411,-1877.7334587491,-1889.228168611,-1900.490072634,-1744.247234233 -gdb_122249,CCOCC1(CN1)C#N,2.16708,1.32497,1.03843,3.78,76.64,-0.274,0.0129,0.2869,1238.0264,0.158457,-419.178079,-419.168445,-419.167501,-419.213927,34.279,-1796.1918017441,-1807.032647228,-1817.701555246,-1668.8156323611 -gdb_122250,CCOCC1(CO1)C#C,2.71591,0.94225,0.77743,2.4134,79.27,-0.2575,0.026,0.2835,1530.1021,0.155205,-422.956085,-422.945956,-422.945012,-422.992132,35.874,-1817.763678637,-1828.2945346751,-1838.963442693,-1690.8725737111 -gdb_122251,CCOCC1(CO1)C#N,2.49331,1.09298,0.91725,3.9955,73.39,-0.271,-0.0001,0.2709,1351.0339,0.145198,-439.061521,-439.051845,-439.0509,-439.097139,33.803,-1735.3215462171,-1745.2474835791,-1755.322768083,-1614.5386138971 -gdb_122252,COCCC1(CC1)C#C,2.75383,0.86101,0.72385,0.865,86.17,-0.242,0.0525,0.2945,1635.8083,0.179657,-387.033697,-387.023338,-387.022394,-387.069646,37.508,-2002.7991399941,-2014.9634019591,-2026.818301987,-1862.731601086 -gdb_122253,COCCC1(CC1)C#N,2.82015,0.85726,0.72539,3.555,80.86,-0.2604,0.0334,0.2938,1611.4056,0.169544,-403.142003,-403.132013,-403.131069,-403.177833,35.294,-1922.1579584041,-1933.664590937,-1944.92649496,-1788.3931198921 -gdb_122254,COCCC1(CN1)C#C,2.48709,1.05636,0.90848,2.1309,82.36,-0.2391,0.0459,0.285,1395.9452,0.168712,-403.073333,-403.063301,-403.062357,-403.108972,36.332,-1879.0669153741,-1890.5471925291,-1901.809096552,-1745.1822226431 -gdb_122255,COCCC1(CN1)C#N,2.53986,1.05283,0.91315,4.6462,77.05,-0.2653,0.0257,0.291,1368.7915,0.158483,-419.180895,-419.171224,-419.17028,-419.216358,34.224,-1797.9588670881,-1808.776494739,-1819.445402757,-1670.3411067401 -gdb_122256,COCCC1(CO1)C#C,2.81219,0.87471,0.73428,1.0442,78.9,-0.2532,0.022,0.2751,1581.5303,0.155575,-422.954183,-422.944075,-422.943131,-422.990114,35.763,-1816.5701565191,-1827.1141902461,-1837.783098264,-1689.606260549 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-gdb_122261,OCCCC1(CN1)C#N,2.79137,0.82404,0.70247,5.8564,76.74,-0.2726,0.023,0.2956,1614.3992,0.158376,-419.185167,-419.175278,-419.174334,-419.221005,34.928,-1800.639585536,-1811.3204162251,-1821.989324243,-1673.2571410631 -gdb_122262,OCCCC1(CO1)C#C,2.76418,0.83351,0.70554,2.7864,78.33,-0.2612,0.0255,0.2867,1614.1691,0.155874,-422.961342,-422.951194,-422.950249,-422.997302,36.274,-1821.0624934501,-1831.581426817,-1842.249707326,-1694.1167952411 -gdb_122263,OCCCC1(CO1)C#N,2.83043,0.82932,0.70715,4.9601,73.25,-0.2733,0.0036,0.2769,1590.43,0.145526,-439.066264,-439.056446,-439.055502,-439.102121,34.231,-1738.2978214041,-1748.1346524881,-1758.210564501,-1617.6648637351 -gdb_122264,C1CC1(C#N)NCCO,2.81482,0.95574,0.78704,4.5461,77.2,-0.2333,0.0333,0.2665,1466.1889,0.158557,-419.186936,-419.17722,-419.176276,-419.222292,35.142,-1801.749648957,-1812.539038703,-1823.207946721,-1674.064745146 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-gdb_122989,CCCCCC1(CC1)C,4.25557,0.55175,0.53256,0.1349,97.38,-0.2607,0.0854,0.3461,2260.3437,0.250817,-353.56193,-353.550664,-353.54972,-353.598981,41.698,-2469.9180946121,-2486.8451498871,-2502.258025945,-2290.685208978 -gdb_122990,CCCCCC1(C)CO1,4.37133,0.55936,0.5398,1.6861,90.23,-0.2582,0.0874,0.3457,2191.1193,0.226721,-389.488496,-389.477395,-389.476451,-389.525699,40.121,-2287.5043658571,-2302.7572271201,-2316.984111168,-2121.481799691 -gdb_122991,CCCCCC1(CC1)O,4.57236,0.54827,0.53221,1.429,90.25,-0.2513,0.0755,0.3268,2213.8813,0.226995,-389.487296,-389.476256,-389.475312,-389.524238,40.628,-2286.7513550571,-2302.0424943691,-2316.269378417,-2120.5650090421 -gdb_122992,CCCCOC1(CC1)C,4.27755,0.60464,0.57873,0.9969,90.71,-0.2428,0.0889,0.3318,2083.363,0.226532,-389.48163,-389.470574,-389.46963,-389.518658,40.344,-2283.195889063,-2298.4769882311,-2312.703872279,-2117.0635088221 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-gdb_122997,CCOCCC1(CC1)C,4.35003,0.59661,0.57303,0.9175,91,-0.2477,0.0855,0.3332,2089.2997,0.22684,-389.480127,-389.469072,-389.468128,-389.517162,40.061,-2282.252743036,-2297.534469713,-2311.761353761,-2116.124755358 -gdb_122998,CCOCCC1(C)CO1,4.5011,0.60396,0.58048,1.311,83.85,-0.2506,0.0886,0.3392,2024.0201,0.202703,-425.406338,-425.395432,-425.394488,-425.443657,38.491,-2099.6162485861,-2113.2137411071,-2126.254633145,-1946.781411564 -gdb_122999,CCOCCC1(CC1)O,4.66443,0.59678,0.57678,1.6595,83.83,-0.2372,0.0673,0.3044,2035.4894,0.20244,-425.403219,-425.392119,-425.391174,-425.440596,39.366,-2097.659048015,-2111.13480379,-2124.175068319,-1944.8606065151 -gdb_123000,CC1(CC1)CCCOC,4.40068,0.57307,0.55244,0.9462,90.86,-0.2498,0.0839,0.3337,2136.4815,0.227035,-389.474822,-389.463785,-389.462841,-389.511785,39.913,-2278.9238077911,-2294.21682963,-2308.443713678,-2112.750639465 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-gdb_123057,COCCOC1COC1,2.76351,1.01571,0.78497,3.09,76.05,-0.2384,0.0743,0.3127,1482.4823,0.18075,-461.311798,-461.301889,-461.300945,-461.347935,34.526,-1903.9583148771,-1916.403700874,-1928.258600902,-1763.4967003171 -gdb_123058,C1CC(C1)CCCCO,6.18805,0.48143,0.4636,1.3732,90.45,-0.2613,0.0812,0.3425,2404.3797,0.228686,-389.481653,-389.470998,-389.470054,-389.518609,38.478,-2283.21032177,-2298.743052047,-2312.969936095,-2117.032760881 -gdb_123059,OCCCCC1CCO1,6.0323,0.50506,0.48755,1.0635,83.37,-0.2417,0.0804,0.3221,2268.4321,0.204886,-425.40564,-425.395143,-425.394198,-425.442821,36.764,-2099.1782473041,-2113.0323910061,-2126.072655535,-1946.2568140401 -gdb_123060,C1C(CO1)CCCCO,6.23622,0.48242,0.46791,2.4494,82.65,-0.2421,0.076,0.3181,2325.085,0.204915,-425.399676,-425.389119,-425.388175,-425.437236,36.641,-2095.4357836281,-2109.2522767901,-2122.293168828,-1942.7521762751 -gdb_123061,C1CC(C1)OCCCO,6.59335,0.51788,0.49975,2.2575,83.95,-0.2442,0.0783,0.3224,2231.8293,0.204602,-425.402399,-425.391974,-425.39103,-425.43935,36.96,-2097.1444906351,-2111.043814985,-2124.084707023,-1944.078730301 -gdb_123062,C1C(CO1)OCCCO,6.69693,0.51635,0.50172,3.209,76.35,-0.2466,0.071,0.3176,2165.7604,0.180747,-461.318074,-461.307782,-461.306838,-461.355322,35.163,-1907.8965613611,-1920.101611411,-1931.9565114391,-1768.1321093 -gdb_123063,C1CC(C1)COCCO,4.51345,0.61599,0.5958,2.1904,83.76,-0.2596,0.0813,0.3409,1960.4522,0.205404,-425.402853,-425.392788,-425.391844,-425.4393,36.301,-2097.4293797211,-2111.554607311,-2124.595499349,-1944.047354851 -gdb_123064,OCCOCC1CCO1,4.82531,0.62065,0.60883,2.1213,76.05,-0.2509,0.0664,0.3172,1883.2953,0.181514,-461.324133,-461.314171,-461.313227,-461.361085,34.64,-1911.6986383921,-1924.110766412,-1935.96566644,-1771.748443667 -gdb_123065,C1C(CO1)COCCO,4.78324,0.61727,0.60709,1.2104,76.02,-0.2491,0.0739,0.323,1877.9226,0.181623,-461.320445,-461.310495,-461.30955,-461.357492,34.468,-1909.3843852001,-1921.804043328,-1933.658315847,-1769.49380383 -gdb_123066,CCCCCN=COC,4.49439,0.46537,0.42841,2.9101,91.14,-0.2412,0.0282,0.2694,2599.0369,0.214801,-405.548339,-405.536564,-405.53562,-405.587139,39.97,-2176.4522156,-2190.3929555441,-2204.026843587,-2017.809155274 -gdb_123067,CCCCOC=NCC,3.45531,0.53113,0.49252,2.9667,91.25,-0.2407,0.0331,0.2738,2371.2553,0.215096,-405.553509,-405.542115,-405.541171,-405.591763,39.799,-2179.6964371301,-2193.8762580031,-2207.510146046,-2020.71075689 -gdb_123068,CCN=COCCCO,3.49702,0.53007,0.49088,3.7461,83.99,-0.2425,0.0316,0.2741,2291.1763,0.191641,-441.47223,-441.461059,-441.460115,-441.510296,38.521,-1992.3599002701,-2004.901922653,-2017.349818686,-1846.371186438 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-gdb_123101,CCOCCCC(=O)C,6.36132,0.467,0.4422,3.4172,84.98,-0.2442,-0.0091,0.2352,2508.2767,0.201544,-425.449267,-425.437498,-425.436553,-425.48907,39.516,-2126.5545824471,-2139.610534701,-2152.65079923,-1975.2784777811 -gdb_123102,CCOCCCC(=O)N,6.37519,0.46996,0.44715,4.186,81.36,-0.2451,0.0343,0.2795,2442.483,0.191408,-441.520009,-441.508382,-441.507438,-441.559374,39.165,-2022.3416527811,-2034.59753106,-2047.045427093,-1877.16807314 -gdb_123103,CCOCCNC(=O)C,3.48309,0.64145,0.56691,3.7286,82.11,-0.2386,0.0399,0.2784,2008.1782,0.191717,-441.520783,-441.509397,-441.508453,-441.560192,38.5,-2022.827344747,-2035.234452695,-2047.682348728,-1877.681375502 -gdb_123104,CCOCCNC(=O)N,3.77443,0.62509,0.55299,3.9564,78.09,-0.24,0.0621,0.3022,2008.4311,0.181529,-457.581856,-457.570985,-457.570041,-457.619742,37.926,-1912.5470305601,-1924.3881253901,-1936.2430254181,-1772.822739075 -gdb_123105,CCOCCOC(C)=N,3.57622,0.63058,0.5758,1.4312,82.21,-0.2505,0.037,0.2875,2022.9136,0.191393,-441.491915,-441.480769,-441.479825,-441.530149,38.129,-2004.7124149351,-2017.270125043,-2029.718021076,-1858.829122615 -gdb_123106,CCOCCOC(=O)C,3.6242,0.62792,0.57401,2.5775,77.72,-0.2579,0.0201,0.2779,2001.3582,0.178899,-461.396701,-461.385522,-461.384578,-461.435768,37.303,-1957.2357115041,-1968.8841610711,-1980.739061099,-1818.612698314 -gdb_123107,CCOCCOC(=O)N,3.91141,0.62001,0.56777,2.6626,73.9,-0.2566,0.0586,0.3152,1979.3914,0.168802,-477.46069,-477.44995,-477.449006,-477.498921,36.815,-1848.7852135611,-1859.8199593261,-1871.0818633491,-1716.0149768141 -gdb_123108,C[NH2+]CCCCC([O-])=O,2.16708,1.11632,0.79903,6.6618,79.56,-0.2357,0.0389,0.2746,1479.4364,0.194492,-441.520464,-441.510351,-441.509407,-441.556559,36.238,-2022.6271693761,-2035.8330962811,-2048.2809923141,-1875.4016353051 -gdb_123109,CNCC[NH2+]CC([O-])=O,4.50789,0.55472,0.53812,4.9804,76.72,-0.2325,0.0204,0.2529,2090.4055,0.182608,-457.556571,-457.546179,-457.545234,-457.593651,36.212,-1896.6804654951,-1908.8221371361,-1920.676409655,-1756.450401756 -gdb_123110,C[NH2+]CCOCC([O-])=O,2.27453,1.15743,0.84537,6.1521,72.92,-0.2403,0.0322,0.2725,1393.7144,0.169998,-477.438233,-477.428403,-477.427459,-477.473885,34.922,-1834.6932439481,-1846.2990229031,-1857.5609269261,-1700.30466149 -gdb_123111,CC(=O)CCCCOC,6.73203,0.4459,0.42479,1.5527,84.61,-0.2433,-0.0087,0.2346,2574.5084,0.201823,-425.444433,-425.43269,-425.431746,-425.483804,39.39,-2123.5212039411,-2136.5934714291,-2149.634363467,-1971.974015387 -gdb_123112,COCCCCC(=O)N,6.84251,0.44845,0.42821,2.5441,80.98,-0.2448,0.0342,0.279,2510.4691,0.191683,-441.515332,-441.503756,-441.502812,-441.554506,39.031,-2019.4067931881,-2031.6946744261,-2044.142570459,-1874.1133593281 -gdb_123113,CC(=O)NCCCOC,5.60775,0.48886,0.47736,3.0756,82.09,-0.2421,0.0371,0.2792,2354.7703,0.191681,-441.512334,-441.500777,-441.499833,-441.551871,38.614,-2017.5255212061,-2029.825325115,-2042.273221148,-1872.4598731131 -gdb_123114,COCCCNC(=O)N,6.49076,0.47361,0.45628,2.7849,78.17,-0.2439,0.0592,0.3031,2378.407,0.181436,-457.573525,-457.562427,-457.561483,-457.611873,38.062,-1907.3192530811,-1919.017903368,-1930.872803396,-1767.884870754 -gdb_123115,COCCCOC(C)=N,6.65484,0.48364,0.4573,0.4983,82.3,-0.2531,0.035,0.2881,2406.794,0.191638,-441.487277,-441.476007,-441.475063,-441.52545,38.091,-2001.8020281931,-2014.2819271851,-2026.729823218,-1855.880457824 -gdb_123116,CC(=O)OCCCOC,6.88263,0.48091,0.45589,1.2473,77.88,-0.258,0.0179,0.2759,2386.2838,0.179052,-461.392046,-461.380713,-461.379769,-461.431054,37.293,-1954.3146571091,-1965.8664702901,-1977.7213703181,-1815.6546208881 -gdb_123117,COCCCOC(=O)N,7.2256,0.48162,0.45675,1.4985,73.95,-0.2565,0.0579,0.3144,2337.714,0.168954,-477.455995,-477.445088,-477.444143,-477.49389,36.864,-1845.8390588061,-1856.769010568,-1868.030287082,-1712.857979035 -gdb_123118,COCC[NH2+]CC([O-])=O,5.17836,0.59211,0.57805,5.8001,73.41,-0.2457,0.0235,0.2692,1933.0293,0.170132,-477.437764,-477.427635,-477.426691,-477.474507,35.08,-1834.3989422271,-1845.8170959911,-1857.079000014,-1700.6949720881 -gdb_123119,CC(=O)COCCOC,2.87098,0.8294,0.7066,3.3745,77.1,-0.2306,-0.0114,0.2192,1650.3923,0.178469,-461.357124,-461.346123,-461.345179,-461.394863,37.481,-1932.4007878111,-1944.16093398,-1956.015834008,-1792.944442669 -gdb_123120,COCCOCC(=O)N,2.75143,0.76017,0.67832,2.8993,72.6,-0.237,0.0317,0.2687,1710.8302,0.168529,-477.428222,-477.417406,-477.416462,-477.46599,37.013,-1828.4112513491,-1839.3983064301,-1850.6602104531,-1695.350477935 -gdb_123121,C(CCC(=O)N)CCO,6.59185,0.43233,0.41372,4.583,80.34,-0.2433,0.0355,0.2788,2556.1518,0.192006,-441.522188,-441.51056,-441.509616,-441.56139,39.548,-2023.7089948921,-2035.964245662,-2048.412141695,-1878.4331312841 -gdb_123122,C(COCCO)C(=O)N,5.02114,0.54144,0.5044,3.0571,73.34,-0.2528,0.0268,0.2796,2125.77,0.168586,-477.443298,-477.432193,-477.431249,-477.482493,37.489,-1837.8715770331,-1848.677282013,-1859.939186036,-1705.706258962 -gdb_123123,C(CO)COCC(=O)N,6.57167,0.47697,0.45245,5.2357,74.12,-0.2459,0.0273,0.2732,2338.7426,0.167883,-477.430964,-477.419674,-477.41873,-477.469869,37.832,-1830.1318810271,-1840.821496842,-1852.083400865,-1697.784585346 -gdb_123124,C(CCO)CNC(=O)N,6.13973,0.46057,0.44659,4.5924,77.46,-0.2434,0.0595,0.3029,2397.1061,0.181735,-457.581131,-457.569977,-457.569033,-457.619768,38.625,-1912.092086535,-1923.755596318,-1935.610496346,-1772.839054309 -gdb_123125,C(CCOC(=O)N)CO,7.05007,0.46347,0.4397,3.759,73.28,-0.2646,0.0589,0.3235,2382.2952,0.169266,-477.463921,-477.452974,-477.45203,-477.501925,37.379,-1850.8126951401,-1861.717546542,-1872.979450565,-1717.90001385 -gdb_123126,[NH3+]CCCCCC([O-])=O,5.79965,0.45151,0.43048,29.5564,196.62,-0.1045,-0.0799,0.0246,2471.8834,0.192844,-441.395258,-441.384278,-441.383334,-441.434027,37.707,-1944.0592775221,-1956.7211541241,-1969.1690501571,-1798.5117025171 -gdb_123127,[NH3+]CCCOCC([O-])=O,2.04878,1.47065,1.0567,3.5471,71.53,-0.2412,0.0044,0.2457,1205.089,0.171098,-477.431414,-477.421921,-477.420977,-477.465855,34.886,-1830.4142600771,-1842.2315095651,-1853.4934135881,-1695.26576422 -gdb_123128,NCC[NH2+]CCC([O-])=O,4.2938,0.60885,0.55516,5.6606,76.78,-0.2469,0.0296,0.2765,1973.1969,0.183339,-457.567094,-457.55687,-457.555925,-457.603612,36.109,-1903.283742702,-1915.5308358551,-1927.385108374,-1762.7010189051 -gdb_123129,[NH3+]CCOCCC([O-])=O,3.15517,0.7799,0.69111,17.5154,80.57,-0.1531,-0.0241,0.129,1633.2573,0.169386,-477.349951,-477.339645,-477.338701,-477.387409,35.75,-1779.2954944101,-1790.6025790811,-1801.8644831041,-1646.0401932061 -gdb_123130,OCCC[NH2+]CC([O-])=O,4.57831,0.53527,0.521,5.0565,72.58,-0.2486,0.0207,0.2693,2089.3583,0.170129,-477.442121,-477.431767,-477.430822,-477.479315,35.827,-1837.1329989401,-1848.4099631791,-1859.671239693,-1703.71203536 -gdb_123131,OCC[NH2+]CCC([O-])=O,3.06015,0.81062,0.66972,6.5867,73.04,-0.2456,0.0306,0.2762,1650.7643,0.170472,-477.446312,-477.436321,-477.435377,-477.482723,35.27,-1839.7628891591,-1851.2676391651,-1862.529543188,-1705.8505860321 -gdb_123132,CC(C)CCCCCO,5.43734,0.41858,0.40063,1.3016,94.12,-0.2613,0.0815,0.3428,2791.4885,0.249808,-390.703204,-390.690945,-390.690001,-390.74211,43.366,-2421.8929483151,-2438.1962596441,-2453.609135702,-2243.5680682041 -gdb_123133,CC(C)CCOCCO,4.21104,0.52746,0.48575,2.3067,87.37,-0.2594,0.0784,0.3378,2337.4139,0.226451,-426.624221,-426.61252,-426.611576,-426.662859,41.237,-2235.997172119,-2250.8729004731,-2265.0997845211,-2070.6190576961 -gdb_123134,CC(C)COCCCO,5.4655,0.46651,0.44402,2.1675,87.63,-0.25,0.078,0.3281,2527.5694,0.225796,-426.622359,-426.610319,-426.609375,-426.661145,41.73,-2234.8287503611,-2249.491753164,-2263.718637212,-2069.54350727 -gdb_123135,CC(C)OCCCCO,5.59964,0.44669,0.42706,0.4399,87.71,-0.2465,0.0802,0.3267,2608.1441,0.225642,-426.624955,-426.61287,-426.611926,-426.664067,41.914,-2236.4577637251,-2251.092528623,-2265.319412671,-2071.377088568 -gdb_123136,CC(O)CCCCCO,5.77402,0.41901,0.40266,2.7229,86.97,-0.261,0.073,0.334,2719.9467,0.226285,-426.62999,-426.618023,-426.617079,-426.668482,42.165,-2239.6172715401,-2254.3260825,-2268.552966548,-2074.147540803 -gdb_123137,CC(O)CCOCCO,4.52096,0.52724,0.48829,3.032,80.47,-0.2572,0.0661,0.3233,2270.0894,0.202967,-462.550995,-462.539591,-462.538647,-462.589091,40.021,-2053.7139652361,-2066.998330766,-2080.0392228041,-1901.110679035 -gdb_123138,CC(O)COCCCO,4.23386,0.50842,0.50501,3.3307,80.01,-0.2575,0.0735,0.331,2265.5474,0.202873,-462.548856,-462.537309,-462.536365,-462.587183,40.102,-2052.3717234851,-2065.566355228,-2078.607247266,-1899.913391863 -gdb_123139,CCCCCCC(C)C,5.28518,0.42261,0.40435,0.0587,101.46,-0.2929,0.0861,0.379,2876.1336,0.273257,-354.78315,-354.770708,-354.769764,-354.822104,44.618,-2608.393015678,-2626.3592258571,-2642.958093925,-2416.9833178991 -gdb_123140,CCCCCCC(C)O,5.68005,0.42414,0.40741,1.3982,94.6,-0.2612,0.0737,0.3349,2800.539,0.249714,-390.709835,-390.697658,-390.696713,-390.748445,43.43,-2426.0539604941,-2442.4087275611,-2457.82097611,-2247.5433377191 -gdb_123141,CCCCCOC(C)C,5.44075,0.45086,0.43084,0.8894,95.03,-0.2452,0.0879,0.3331,2692.1826,0.249053,-390.704888,-390.692603,-390.691659,-390.744165,43.18,-2422.949673471,-2439.2366695661,-2454.649545624,-2244.8575991991 -gdb_123142,CCCCOCC(C)C,5.31277,0.47063,0.44784,0.8449,94.93,-0.2483,0.0876,0.3359,2608.1063,0.249296,-390.70321,-390.690991,-390.690047,-390.74206,42.974,-2421.8967133691,-2438.2251250581,-2453.638001116,-2243.536692754 -gdb_123143,CCCCOCC(C)O,5.48301,0.46584,0.44372,1.8088,87.5,-0.2541,0.0766,0.3307,2548.5037,0.225778,-426.627223,-426.61525,-426.614306,-426.665848,41.814,-2237.8809541371,-2252.586000043,-2266.812884091,-2072.494682097 -gdb_123144,CCCOCCC(C)C,5.51818,0.45764,0.43632,0.8519,94.99,-0.2474,0.0838,0.3312,2663.6484,0.24926,-390.70117,-390.688914,-390.68797,-390.740202,42.997,-2420.616595009,-2436.921788865,-2452.334664923,-2242.370781032 -gdb_123145,CCCOCCC(C)O,5.96208,0.45947,0.43955,1.5916,88.08,-0.2434,0.0709,0.3143,2589.8154,0.225799,-426.627833,-426.615883,-426.614939,-426.666318,41.781,-2238.2637346271,-2252.98321324,-2267.210097288,-2072.789611327 -gdb_123146,CCOCCCC(C)C,5.31964,0.4537,0.43206,0.8304,95.09,-0.2477,0.0846,0.3323,2673.018,0.249325,-390.701464,-390.689262,-390.688318,-390.740336,42.941,-2420.801082655,-2437.140161997,-2452.553038055,-2242.454867238 -gdb_123147,CCOCCCC(C)O,5.72785,0.45527,0.43565,1.571,88.23,-0.2452,0.0721,0.3173,2599.8237,0.225708,-426.627996,-426.616027,-426.615083,-426.666592,41.79,-2238.3660185941,-2253.0735745361,-2267.300458584,-2072.961548793 -gdb_123148,CCOCCOC(C)C,5.5153,0.48495,0.46089,0.1667,88.45,-0.2469,0.0842,0.331,2497.2455,0.225152,-426.621639,-426.609592,-426.608648,-426.660765,41.517,-2234.3769438811,-2249.035554121,-2263.262438169,-2069.30505385 -gdb_123149,CC(C)CCCCOC,5.55055,0.43399,0.41521,1.0252,94.87,-0.2495,0.084,0.3335,2742.6426,0.249433,-390.6961,-390.683865,-390.682921,-390.735017,42.86,-2417.4351243791,-2433.7534959241,-2449.166371982,-2239.117146867 -gdb_123150,COCCCCC(C)O,5.90329,0.43473,0.41764,0.4435,87.71,-0.2493,0.0723,0.3216,2670.0694,0.225986,-426.623,-426.611087,-426.610143,-426.661415,41.626,-2235.2309836301,-2249.9736800761,-2264.200564124,-2069.7129347 -gdb_123151,CC(C)OCCCOC,5.70068,0.46391,0.4432,1.9243,88.42,-0.2466,0.0848,0.3314,2562.3316,0.225273,-426.616861,-426.604813,-426.603869,-426.6559,41.392,-2231.378705879,-2246.03668861,-2260.263572658,-2066.252222565 -gdb_123152,CC(C)COCCOC,5.61769,0.48414,0.4606,0.2004,88.15,-0.2502,0.0854,0.3356,2481.0451,0.225477,-426.614478,-426.602446,-426.601502,-426.653334,41.246,-2229.8833519321,-2244.5513748071,-2258.778258855,-2064.642034471 -gdb_123153,COCCOCC(C)O,2.14984,1.09904,0.81189,2.5368,80.02,-0.2427,0.0766,0.3193,1515.7646,0.203103,-462.540222,-462.529146,-462.528201,-462.57714,39.347,-2046.9538107791,-2060.443999261,-2073.48426379,-1893.611318976 -gdb_123154,CCCCCCC1CC1,7.03884,0.41809,0.40976,0.1008,98.07,-0.2691,0.0913,0.3604,2792.9502,0.251263,-353.55929,-353.547977,-353.547033,-353.597231,40.84,-2468.261470852,-2485.1590332041,-2500.571909262,-2289.5870682281 -gdb_123155,CCCCCCC1CO1,7.22452,0.42278,0.414,1.712,91.15,-0.2617,0.0903,0.352,2705.0708,0.227235,-389.482377,-389.471272,-389.470327,-389.520383,39.125,-2283.6646382861,-2298.9149895131,-2313.141246052,-2118.1459618471 -gdb_123156,CCCCCCN1CC1,7.38925,0.42965,0.42093,1.0392,95.13,-0.2292,0.0893,0.3185,2698.4441,0.239634,-369.592984,-369.581894,-369.58095,-369.630589,39.717,-2340.8005877541,-2356.9489043601,-2371.768784413,-2168.2927160731 -gdb_123157,CCCCCOC1CC1,7.4607,0.44773,0.43959,0.9328,91.55,-0.2414,0.0898,0.3312,2598.4486,0.227077,-389.476499,-389.465437,-389.464493,-389.514251,39.359,-2279.976140384,-2295.2534744981,-2309.480358546,-2114.2980766591 -gdb_123158,CCCCOCC1CC1,6.90583,0.46178,0.44893,0.8114,91.74,-0.2472,0.0908,0.338,2553.4674,0.227362,-389.476846,-389.465764,-389.464819,-389.514828,39.131,-2280.1938860071,-2295.458669941,-2309.68492648,-2114.6601493521 -gdb_123159,CCCCOCC1CN1,7.03253,0.46465,0.45144,2.4668,88.34,-0.2436,0.0792,0.3228,2507.5256,0.216229,-405.51623,-405.505325,-405.504381,-405.554072,38.095,-2156.3035291191,-2170.7902018931,-2184.424089936,-1997.059315171 -gdb_123160,CCCCOCC1CO1,7.47912,0.45723,0.44616,2.3514,84.8,-0.255,0.0861,0.3411,2509.5915,0.203281,-425.397602,-425.386752,-425.385808,-425.435506,37.427,-2094.1343299621,-2107.766962987,-2120.807855025,-1941.666585705 -gdb_123161,CCCOCCC1CC1,7.59184,0.45156,0.44317,0.8605,91.51,-0.2476,0.0923,0.3399,2582.1263,0.227449,-389.477374,-389.466312,-389.465367,-389.515094,39.156,-2280.525210759,-2295.802544873,-2310.028801412,-2114.827066746 -gdb_123162,CCCOCCC1CO1,7.92727,0.4556,0.4471,1.2192,84.59,-0.2517,0.092,0.3438,2501.2643,0.203489,-425.399949,-425.389115,-425.388171,-425.437669,37.413,-2095.6070935851,-2109.249766754,-2122.290658792,-1943.0238876721 -gdb_123163,CCCOCCN1CC1,5.9884,0.50199,0.49383,0.8904,87.99,-0.2327,0.092,0.3247,2341.8066,0.215926,-405.507937,-405.497123,-405.496179,-405.54567,38.044,-2151.0995969821,-2165.643373075,-2179.277261118,-1991.786984553 -gdb_123164,CCOCCCC1CC1,7.02342,0.44904,0.43797,0.8386,91.68,-0.2478,0.0913,0.3391,2592.3805,0.227379,-389.477376,-389.466314,-389.46537,-389.515174,39.154,-2280.526465777,-2295.803799891,-2310.030683939,-2114.877267466 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-gdb_123169,COCCCCC1CO1,7.75904,0.43441,0.4258,1.234,84.52,-0.2512,0.0907,0.342,2571.7822,0.203528,-425.395167,-425.384317,-425.383373,-425.432911,37.324,-2092.6063455471,-2106.2389785721,-2119.27987061,-1940.0381998501 -gdb_123170,COCCCCN1CC1,7.93001,0.44155,0.43303,0.8831,88.53,-0.2313,0.0893,0.3206,2566.374,0.215874,-405.5059,-405.49504,-405.494096,-405.543396,37.933,-2149.8213611491,-2164.3362718281,-2177.970159871,-1990.360029087 -gdb_123171,COCCCOC1CC1,7.94694,0.46082,0.45298,1.9551,84.92,-0.2438,0.0879,0.3317,2468.3682,0.20326,-425.388468,-425.377623,-425.376678,-425.426162,37.58,-2088.402662756,-2102.0384333261,-2115.078697855,-1935.803141609 -gdb_123172,COCCOCC1CC1,7.46664,0.47468,0.46188,0.2443,84.96,-0.2491,0.0859,0.335,2426.8833,0.203619,-425.388122,-425.377262,-425.376318,-425.425914,37.378,-2088.1855446421,-2101.811902577,-2114.852794615,-1935.647519377 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-gdb_123277,C#CC#Cc1c[nH]nc1,9.53099,0.66678,0.62318,2.4423,94.91,-0.2214,-0.0316,0.1898,1653.3791,0.090255,-378.4424,-378.434646,-378.433702,-378.475128,28.595,-1472.2503206381,-1478.9401940871,-1486.051126075,-1383.2852321631 -gdb_123278,C#CC#Cc1c[nH]nn1,9.85242,0.67894,0.63517,4.4236,90.8,-0.2338,-0.0426,0.1912,1611.3537,0.078309,-394.47485,-394.467386,-394.466442,-394.507368,27.24,-1344.0088163441,-1349.9914871501,-1356.509423133,-1261.2893249461 -gdb_123279,C#CC#Cc1cnoc1,9.62969,0.66311,0.62039,2.1441,89.76,-0.2393,-0.0517,0.1876,1639.6953,0.076981,-398.289339,-398.281767,-398.280823,-398.322001,27.551,-1388.4741040841,-1394.3896314271,-1400.90756741,-1306.2051641481 -gdb_123280,C#CC#Cc1conn1,9.73794,0.67535,0.63155,3.3221,86.74,-0.2474,-0.0628,0.1846,1599.6474,0.064582,-414.328469,-414.321018,-414.320074,-414.361006,26.864,-1264.4243599101,-1269.5266355891,-1275.451575567,-1188.454355316 -gdb_123281,C#CC#Cc1ncno1,10.16152,0.69925,0.65423,2.1607,88.09,-0.2653,-0.086,0.1793,1558.6746,0.065494,-414.34819,-414.340828,-414.339883,-414.380748,26.143,-1276.799464899,-1281.9575888791,-1287.881901348,-1200.842637994 -gdb_123282,C#CC#Cc1cc[nH]n1,9.41343,0.68285,0.63666,3.237,94.91,-0.2247,-0.0352,0.1896,1630.1539,0.090216,-378.440048,-378.432336,-378.431392,-378.472727,28.515,-1470.77441947,-1477.4906482971,-1484.601580285,-1381.7785830541 -gdb_123283,C#CC#Cc1nc[nH]n1,9.80921,0.69445,0.64854,3.125,89.57,-0.2369,-0.0461,0.1907,1588.0689,0.078609,-394.498186,-394.490643,-394.489699,-394.530814,27.26,-1358.652366368,-1364.585463963,-1371.103399946,-1276.0019009601 -gdb_123284,C#CC#Cc1cn[nH]n1,9.9278,0.67955,0.63602,0.492,90.11,-0.2387,-0.0497,0.189,1608.6412,0.078958,-394.480294,-394.472836,-394.471892,-394.512826,27.019,-1347.4249753401,-1353.4114112,-1359.929347183,-1264.7142690681 -gdb_123285,C#CC#Cc1n[nH]nn1,10.28819,0.69154,0.64799,2.1007,85.45,-0.2537,-0.0624,0.1913,1567.5883,0.066664,-410.514906,-410.507623,-410.506679,-410.547334,25.973,-1220.540145504,-1225.7472151861,-1231.6721551641,-1144.141552263 -gdb_123286,C#CC#Cc1ccon1,9.6662,0.67956,0.63492,2.9048,89.39,-0.2491,-0.0598,0.1893,1613.6496,0.076987,-398.286415,-398.278879,-398.277935,-398.319039,27.449,-1386.639267768,-1392.5773854351,-1399.095321418,-1304.34648249 -gdb_123287,C#CC#Cc1ncon1,10.09263,0.69054,0.64632,1.027,84.4,-0.2596,-0.0714,0.1882,1572.7024,0.06546,-414.346822,-414.339452,-414.338507,-414.379382,26.226,-1275.941032587,-1281.0941364951,-1287.018448964,-1199.9854607001 -gdb_123288,C#CC#Cc1cnon1,9.963,0.67613,0.63316,3.618,85.44,-0.263,-0.0802,0.1828,1595.9549,0.065181,-414.30921,-414.301902,-414.300957,-414.341686,26.235,-1252.339164079,-1257.531173545,-1263.455486014,-1176.330881436 -gdb_123289,C#CC#Cc1nnon1,10.19689,0.68786,0.64439,3.1357,81.71,-0.2734,-0.0951,0.1783,1556.621,0.052575,-430.349414,-430.342149,-430.341205,-430.381871,25.704,-1128.9633645711,-1133.2931766711,-1138.6251206441,-1059.3205332241 -gdb_123290,C#Cc1cn[nH]c1C#C,1.97662,1.89405,0.96723,1.9178,83.9,-0.2276,-0.038,0.1896,1122.0987,0.089312,-378.431452,-378.423639,-378.422695,-378.463793,29.48,-1465.380352106,-1472.033202524,-1479.144134512,-1376.1724176481 -gdb_123291,C#Cc1c(cn[nH]1)C#N,1.97752,1.9157,0.97306,4.5482,77.5,-0.2581,-0.0587,0.1994,1094.7013,0.079289,-394.536198,-394.52882,-394.527876,-394.568344,27.078,-1382.505238476,-1388.5418750561,-1395.059811039,-1299.5523137301 -gdb_123292,C#Cc1cnoc1C#C,2.01193,1.88726,0.9738,2.7403,80.49,-0.2428,-0.0627,0.1801,1103.1063,0.07605,-398.277849,-398.270232,-398.269288,-398.310113,28.362,-1381.264025674,-1387.1513151121,-1393.669251095,-1298.7453371561 -gdb_123293,C#Cc1c(cno1)C#N,2.00918,1.91259,0.97985,1.8394,74.22,-0.2743,-0.0848,0.1895,1075.7212,0.065846,-414.380092,-414.372863,-414.371919,-414.412186,26.135,-1296.818257017,-1302.0598396941,-1307.984779672,-1220.5702659361 -gdb_123294,C#Cc1c(nn[nH]1)C#C,2.03165,1.89152,0.97954,4.2358,80.01,-0.2407,-0.0513,0.1894,1096.1112,0.077114,-394.464189,-394.456586,-394.455642,-394.4964,28.358,-1337.318942895,-1343.21438995,-1349.732325933,-1254.4068062341 -gdb_123295,C#Cc1c(onn1)C#C,2.05654,1.89298,0.98569,3.9221,77.06,-0.2543,-0.0788,0.1755,1077.6912,0.063517,-414.316754,-414.309222,-414.308278,-414.348956,27.754,-1257.073091975,-1262.124539425,-1268.049479403,-1180.892871866 -gdb_123296,C#Cc1c(nno1)C#N,2.0561,1.91641,0.9919,4.0004,70.74,-0.2888,-0.1015,0.1873,1050.7637,0.053107,-430.416369,-430.409176,-430.408232,-430.448425,25.715,-1170.978229666,-1175.353222414,-1180.6851663871,-1101.08376721 -gdb_123297,C#Cc1cn[nH]c1C#N,1.99845,1.89317,0.9722,2.051,77.67,-0.2532,-0.062,0.1912,1096.1193,0.079063,-394.532569,-394.525141,-394.524197,-394.564749,27.265,-1380.228008315,-1386.2332694451,-1392.751205428,-1297.2964188751 -gdb_123298,C#Cc1cnoc1C#N,2.03075,1.88953,0.9788,3.9319,73.98,-0.2717,-0.0883,0.1834,1077.6844,0.065633,-414.375706,-414.368435,-414.36749,-414.407823,26.312,-1294.066002543,-1299.281229842,-1305.205542311,-1217.8324441691 -gdb_123299,C#Cc1c(onn1)C#N,2.06708,1.90148,0.99041,2.3661,70.73,-0.2829,-0.1056,0.1773,1052.7065,0.05301,-430.412576,-430.405373,-430.404429,-430.444636,25.779,-1168.598088029,-1172.966805687,-1178.2987496601,-1098.7061356091 -gdb_123300,C#Cc1cnn2c1CC2,3.63727,1.33639,0.98965,3.1072,83.04,-0.22,0.0091,0.2291,1138.4281,0.114142,-379.626258,-379.618831,-379.617887,-379.658448,27.988,-1587.2802504461,-1595.9524248261,-1604.249348824,-1484.6066003571 -gdb_123301,C#Cc1c2n(nn1)CC2,3.75399,1.34642,1.00369,5.3849,79.19,-0.2343,-0.0041,0.2302,1112.3861,0.101934,-395.658132,-395.650909,-395.649965,-395.690022,27.059,-1458.6773009681,-1466.5883069311,-1474.292234924,-1362.1927721461 -gdb_123302,C#Cc1cc(n[nH]1)C#C,6.74337,0.90592,0.79863,2.2696,86.49,-0.2346,-0.0299,0.2048,1328.8793,0.089144,-378.429579,-378.421753,-378.420809,-378.461868,29.516,-1464.205027749,-1470.8497205501,-1477.960652538,-1374.9644628231 -gdb_123303,C#Cc1cc(n[nH]1)C#N,6.76828,0.90716,0.79994,6.1987,79.49,-0.2602,-0.0492,0.211,1298.8717,0.079019,-394.533651,-394.526244,-394.5253,-394.565735,27.209,-1380.9069730531,-1386.9254118721,-1393.443347855,-1297.9151427491 -gdb_123304,C#Cc1cc(on1)C#C,7.01592,0.91132,0.80655,2.9855,82.42,-0.256,-0.0576,0.1984,1305.6024,0.075886,-398.275037,-398.267391,-398.266447,-398.307263,28.412,-1379.499470366,-1385.368562043,-1391.8864980261,-1296.956936506 -gdb_123305,C#Cc1cc(no1)C#N,7.05821,0.91209,0.80771,5.2161,75.85,-0.2776,-0.0799,0.1977,1276.3016,0.065564,-414.375656,-414.368381,-414.367437,-414.407695,26.292,-1294.034627093,-1299.2473443561,-1305.172284334,-1217.7521230171 -gdb_123306,C#Cc1c[nH]nc1C#C,2.00708,1.90575,0.97755,2.5085,81.84,-0.2291,-0.0155,0.2135,1112.8641,0.089196,-378.428884,-378.421086,-378.420142,-378.461179,29.559,-1463.768908994,-1470.431172047,-1477.542104035,-1374.5321091221 -gdb_123307,C#Cc1c[nH]nc1C#N,2.02497,1.90912,0.98267,6.2583,75.83,-0.2518,-0.0396,0.2123,1087.1569,0.079057,-394.532549,-394.525162,-394.524218,-394.56465,27.268,-1380.215458135,-1386.2464471341,-1392.764383117,-1297.234295484 -gdb_123308,C#Cc1conc1C#C,2.00149,1.90546,0.97615,2.5955,76.87,-0.2522,-0.045,0.2072,1099.3349,0.076009,-398.274594,-398.26697,-398.266026,-398.306861,28.448,-1379.221483879,-1385.1043807541,-1391.622316737,-1296.7046778881 -gdb_123309,C#Cc1conc1C#N,2.01981,1.90838,0.98126,4.6923,71.21,-0.2719,-0.0705,0.2014,1073.9911,0.065643,-414.374581,-414.367316,-414.366372,-414.406679,26.359,-1293.360054918,-1298.5790472711,-1304.5039872491,-1217.114573873 -gdb_123310,C#Cc1nc(on1)C#C,6.69625,0.95881,0.83872,1.5532,76.86,-0.2718,-0.0717,0.2001,1250.4222,0.064271,-414.333089,-414.325631,-414.324687,-414.365212,27.185,-1267.32345149,-1272.421334606,-1278.346274584,-1191.09365817 -gdb_123311,C#Cc1nc(no1)C#N,6.73563,0.95947,0.83983,5.1463,70.47,-0.3019,-0.0947,0.2072,1222.3913,0.053859,-430.43122,-430.424119,-430.423175,-430.463155,25.143,-1180.297365825,-1184.7300894011,-1190.062033374,-1110.32697478 -gdb_123312,C#Cc1cc2n(n1)CC2,6.60836,1.05338,0.9192,3.6399,84.61,-0.2219,-0.0012,0.2207,1218.2407,0.113997,-379.624352,-379.616942,-379.615998,-379.656397,27.994,-1586.084218292,-1594.767060325,-1603.063984323,-1483.3195793981 -gdb_123313,C#Cc1nc2n(n1)CC2,6.81606,1.08162,0.94476,3.9199,79.63,-0.2367,-0.0146,0.2221,1178.4633,0.102254,-395.680343,-395.673056,-395.672112,-395.71245,26.91,-1472.614903367,-1480.485748754,-1488.189676747,-1376.266543998 -gdb_123314,C#Cc1[nH]c(nn1)C#C,6.10615,0.96049,0.82994,5.392,84.32,-0.2432,-0.0496,0.1936,1272.0655,0.076931,-394.479119,-394.471448,-394.470504,-394.51136,28.474,-1346.687652265,-1352.540428708,-1359.058364691,-1263.7943408741 -gdb_123315,C#Cc1nnc(o1)C#C,5.87597,0.99997,0.85454,3.3744,80.42,-0.26,-0.071,0.189,1230.1082,0.064244,-414.344585,-414.337131,-414.336187,-414.376717,27.178,-1274.537294954,-1279.637688106,-1285.562628084,-1198.313149215 -gdb_123316,C#Cc1cc([nH]n1)C#N,6.72808,0.90767,0.79977,1.8518,79.56,-0.2567,-0.0541,0.2026,1299.2777,0.078914,-394.531079,-394.523646,-394.522702,-394.56319,27.294,-1379.293019905,-1385.29514349,-1391.813079473,-1296.3181323441 -gdb_123317,C#Cc1c(c[nH]n1)C#N,2.00096,1.92973,0.98235,4.5021,75.83,-0.2568,-0.035,0.2218,1086.8632,0.079149,-394.533839,-394.526469,-394.525525,-394.565944,27.175,-1381.024944745,-1387.0666013971,-1393.58453738,-1298.0462921301 -gdb_123318,C#Cc1c(n[nH]n1)C#C,1.98958,1.9732,0.99068,0.0597,77.75,-0.244,-0.0318,0.2121,1086.1638,0.077708,-394.467602,-394.460044,-394.4591,-394.499772,28.142,-1339.460631112,-1345.384316072,-1351.902252055,-1256.5227665821 -gdb_123319,C#Cc1c(n[nH]n1)C#N,2.01076,1.97167,0.99551,3.8279,71.82,-0.2718,-0.056,0.2158,1060.8545,0.067439,-410.569192,-410.56202,-410.561075,-410.601185,25.945,-1254.605099078,-1259.881822259,-1265.806134728,-1177.933539422 -gdb_123320,C#Cc1cc(on1)C#N,6.98271,0.91305,0.80747,4.1019,75.34,-0.2845,-0.0829,0.2016,1277.1058,0.065517,-414.373356,-414.366072,-414.365127,-414.40541,26.325,-1292.591356393,-1297.798426075,-1303.722738544,-1216.3182649521 -gdb_123321,C#Cc1nc(on1)C#N,6.67302,0.96032,0.8395,3.1634,70.29,-0.2965,-0.0994,0.1971,1223.3754,0.053736,-430.427929,-430.420805,-430.41986,-430.459881,25.244,-1178.232233706,-1182.650524575,-1187.9818410391,-1108.272510314 -gdb_123322,C#Cc1c(con1)C#N,1.99375,1.9297,0.9806,1.1787,71.15,-0.287,-0.0649,0.2221,1073.8931,0.065787,-414.376942,-414.3697,-414.368756,-414.409042,26.237,-1294.841603667,-1300.075028727,-1305.999968705,-1218.59737764 -gdb_123323,C#Cc1c(non1)C#C,1.98186,1.97621,0.98952,3.8022,72.99,-0.2762,-0.0732,0.203,1073.1414,0.063907,-414.295432,-414.28798,-414.287036,-414.327613,27.39,-1243.693345077,-1248.794993247,-1254.719933225,-1167.499947279 -gdb_123324,C#Cc1c(non1)C#N,2.0024,1.97497,0.9943,2.7807,67.46,-0.302,-0.0977,0.2043,1048.2768,0.053449,-430.393183,-430.386075,-430.385131,-430.425198,25.378,-1156.428805992,-1160.857137005,-1166.189080978,-1086.508615667 -gdb_123325,C#CC1CC2=CC=NN12,4.11406,1.27893,1.05774,2.8043,78.63,-0.2394,0.0126,0.252,1100.5515,0.114036,-379.615012,-379.607701,-379.606757,-379.647266,27.637,-1580.223284232,-1588.9682496561,-1597.265173654,-1477.5897947191 -gdb_123326,C#CC1CC2=CN=NN12,4.14648,1.2796,1.06489,5.0472,74.87,-0.256,-0.0011,0.2548,1077.9503,0.101866,-395.648702,-395.641539,-395.640594,-395.680722,26.76,-1452.7598910981,-1460.7085476011,-1468.411848085,-1356.3569384461 -gdb_123327,C#CC1CC2=NC=NN12,4.29778,1.27294,1.06225,3.4694,73.76,-0.2604,0.002,0.2624,1077.9642,0.10246,-395.673088,-395.665923,-395.664979,-395.705301,26.517,-1468.062325572,-1476.0097270571,-1483.71365505,-1371.7804821571 -gdb_123328,C#CC1CN2N=CC=C12,4.26566,1.22222,1.03867,2.4661,78.4,-0.2425,0.0213,0.2638,1118.5952,0.114156,-379.614828,-379.60748,-379.606536,-379.647113,27.62,-1580.107822576,-1588.8295701671,-1597.126494165,-1477.493785842 -gdb_123329,C#CC1CN2N=CN=C12,4.3263,1.24768,1.05847,3.3005,73.61,-0.2621,0.0092,0.2713,1086.2723,0.102604,-395.672272,-395.665069,-395.664124,-395.704508,26.479,-1467.550278228,-1475.4738343711,-1483.177134855,-1371.28286752 -gdb_123330,C#CC1CN2N=NC=C12,4.3531,1.21755,1.03896,4.7997,74.39,-0.2588,0.001,0.2598,1098.9536,0.102036,-395.64829,-395.641115,-395.640171,-395.68031,26.719,-1452.50135739,-1460.442483785,-1468.146411778,-1356.0984047381 -gdb_123331,C#CCc1cncnn1,4.61506,1.0972,0.89494,2.3639,74.46,-0.2403,-0.076,0.1643,1210.3135,0.101081,-395.702013,-395.694334,-395.69339,-395.735722,27.794,-1486.2130233971,-1493.8378852561,-1501.541813249,-1390.8699334461 -gdb_123332,C#CCc1cnncn1,4.65359,1.08812,0.88665,3.0072,74.45,-0.2394,-0.0749,0.1646,1216.5686,0.101083,-395.703096,-395.695432,-395.694488,-395.736535,27.763,-1486.8926156441,-1494.526890138,-1502.230818131,-1391.3800982631 -gdb_123333,C#CCc1cnnnn1,4.75939,1.09105,0.89239,4.8166,70.62,-0.2584,-0.0942,0.1643,1192.9722,0.087354,-411.69634,-411.688532,-411.687588,-411.730187,27.708,-1334.0489934961,-1340.7037264411,-1347.8146584291,-1245.1698737541 -gdb_123334,C#CCc1nccnn1,4.18218,1.10491,0.98562,2.3489,74.86,-0.2413,-0.0771,0.1641,1175.7025,0.101033,-395.701588,-395.693918,-395.692973,-395.735013,27.798,-1485.9463320721,-1493.5768415121,-1501.280141996,-1390.425029565 -gdb_123335,C#CCc1ncnnn1,4.24887,1.103,1.00541,2.7256,70.39,-0.2588,-0.0978,0.161,1147.0874,0.088414,-411.726001,-411.718271,-411.717327,-411.760008,27.237,-1352.661537945,-1359.3652165921,-1366.4761485801,-1263.8828196431 -gdb_123336,C#CCCc1ccn[nH]1,6.67351,0.71859,0.68348,1.9264,81.16,-0.237,0.0175,0.2545,1598.2678,0.137013,-380.861519,-380.852939,-380.851995,-380.896056,31.206,-1734.566025381,-1744.2917873721,-1753.77470338,-1619.9941771431 -gdb_123337,C#CCCc1ccno1,6.85124,0.73842,0.69444,2.755,77.89,-0.2562,-0.0147,0.2415,1557.2054,0.123771,-400.714669,-400.706285,-400.705341,-400.748933,30.198,-1654.6872672261,-1663.6474682371,-1672.53738824,-1546.6816731641 -gdb_123338,C#CCCc1cnn[nH]1,6.95113,0.71548,0.6816,4.2114,77.16,-0.255,-0.0049,0.2501,1577.8157,0.124897,-396.897147,-396.888741,-396.887797,-396.93147,30.164,-1608.3187446891,-1617.2645129931,-1626.154432996,-1499.9899834921 -gdb_123339,C#CCCc1cnno1,7.17874,0.73144,0.69031,3.5364,74.31,-0.2708,-0.0417,0.2291,1540.7781,0.111212,-416.756019,-416.747653,-416.746709,-416.790245,29.752,-1532.030593032,-1540.1129089521,-1548.4098329501,-1430.3785275951 -gdb_123340,C#CCCc1c[nH]nc1,6.73189,0.70312,0.66853,2.1873,80.65,-0.2381,0.0198,0.2579,1622.6101,0.136971,-380.859594,-380.851013,-380.850069,-380.89409,31.261,-1733.3580705561,-1743.0832050381,-1752.566121046,-1618.7604944491 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-gdb_123345,C#CCCc1ncno1,7.0685,0.74927,0.70762,1.3974,73.09,-0.2748,-0.0302,0.2446,1517.5032,0.112326,-416.77919,-416.77094,-416.769996,-416.81371,29.006,-1546.5706040711,-1554.7257110351,-1563.022635033,-1445.1030262801 -gdb_123346,C#CCCc1cc[nH]n1,6.63982,0.72297,0.68703,2.7602,80.97,-0.2434,0.0198,0.2632,1594.3102,0.136841,-380.862511,-380.853915,-380.852971,-380.897189,31.364,-1735.188514309,-1744.904236156,-1754.387152164,-1620.7051448401 -gdb_123347,C#CCCc1nc[nH]n1,6.98334,0.74103,0.69611,3.1916,76.55,-0.2546,0.0061,0.2607,1550.9045,0.125455,-396.92631,-396.917947,-396.917003,-396.960568,30.052,-1626.618789656,-1635.5915408471,-1644.48146085,-1518.2492403741 -gdb_123348,C#CCCc1cn[nH]n1,6.97033,0.72091,0.68505,0.3238,76.6,-0.2585,-0.0085,0.25,1573.2299,0.125455,-396.904074,-396.89565,-396.894706,-396.939002,30,-1612.665499532,-1621.599972674,-1630.489892677,-1504.7163812801 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-gdb_123353,C#CCCc1nnon1,7.14441,0.73491,0.69457,2.2691,69.4,-0.2773,-0.0747,0.2025,1517.8543,0.099261,-432.781141,-432.772963,-432.772018,-432.815302,28.684,-1399.190702786,-1406.5018101451,-1414.2051106291,-1303.875223231 -gdb_123354,C#CCCn1cccn1,6.68922,0.76575,0.721,1.9393,81.47,-0.2424,0.0166,0.259,1530.8869,0.136833,-380.85773,-380.849297,-380.848353,-380.892031,30.693,-1732.18839378,-1742.006399594,-1751.489315602,-1617.468453418 -gdb_123355,C#CCCn1ccnn1,6.8657,0.76086,0.72395,4.1307,77.08,-0.2601,-0.0059,0.2543,1508.7341,0.124635,-396.893537,-396.885174,-396.884229,-396.928281,29.771,-1606.053437199,-1615.0261883901,-1623.915480884,-1497.9888572911 -gdb_123356,C#CCCn1cncn1,7.02955,0.76185,0.71902,2.611,76.56,-0.2646,0.0023,0.2669,1509.4325,0.125608,-396.919425,-396.911196,-396.910252,-396.95345,29.364,-1622.298390191,-1631.3552275881,-1640.245147591,-1513.782631312 -gdb_123357,C#CCCn1cnnc1,6.92189,0.74134,0.70693,5.5494,75.85,-0.2526,0.0083,0.2609,1531.1299,0.124929,-396.906286,-396.89795,-396.897006,-396.94054,29.737,-1614.0535494401,-1623.043243374,-1631.933163377,-1505.681490122 -gdb_123358,C#CCCn1cnnn1,7.15069,0.7583,0.72033,5.3559,72.62,-0.2845,-0.0212,0.2632,1490.3843,0.112745,-412.934368,-412.926165,-412.925221,-412.968662,28.759,-1483.071085834,-1491.2550582121,-1499.5519822101,-1381.101500843 -gdb_123359,C#CCCn1nccn1,6.75079,0.77686,0.73839,0.1701,77.68,-0.2594,-0.0079,0.2515,1490.8106,0.125378,-396.901199,-396.892931,-396.891986,-396.935563,29.433,-1610.861411157,-1619.893775703,-1628.783068197,-1502.5583778291 -gdb_123360,C#CCCn1ncnn1,7.15136,0.77191,0.73214,2.4879,73.33,-0.2794,-0.0298,0.2496,1475.0734,0.113274,-412.940031,-412.931902,-412.930958,-412.974206,28.477,-1486.624669301,-1494.855077345,-1503.152001343,-1384.580410739 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-gdb_123369,C#CCNc1cnn[nH]1,3.92161,1.02428,0.89669,5.353,72.39,-0.2213,0.0094,0.2307,1258.1647,0.11341,-412.934233,-412.926003,-412.925059,-412.968062,29.964,-1482.986372119,-1491.153401754,-1499.450325752,-1380.724995443 -gdb_123370,C#CCNc1cnno1,4.14994,0.94706,0.90977,4.9022,71.47,-0.229,-0.0184,0.2106,1272.5982,0.099435,-432.799889,-432.791467,-432.790522,-432.834257,30.045,-1410.955241518,-1418.1132366811,-1425.816537165,-1315.769656326 -gdb_123371,C#CCNc1c[nH]nc1,3.61772,1.03578,0.91962,2.5159,75.9,-0.1953,0.0254,0.2207,1267.3192,0.12561,-396.893846,-396.885453,-396.884509,-396.928012,31.018,-1606.24733748,-1615.201263401,-1624.091183404,-1497.8200573701 -gdb_123372,C#CCNc1c[nH]nn1,3.6692,1.04788,0.94353,3.8786,72.1,-0.2099,0.0038,0.2137,1232.716,0.113492,-412.937505,-412.929297,-412.928353,-412.971404,29.959,-1485.039581567,-1493.2204164001,-1501.517340398,-1382.822130521 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-gdb_123377,C#CCNc1cc[nH]n1,3.55168,1.02022,0.96189,1.5372,75.96,-0.1992,0.0297,0.2289,1258.2268,0.125611,-396.90249,-396.894099,-396.893155,-396.936676,31.012,-1611.671525276,-1620.626706215,-1629.516626218,-1503.256795346 -gdb_123378,C#CCNc1nc[nH]n1,3.90334,1.00465,0.94946,1.8513,71.99,-0.2123,0.0161,0.2284,1248.7087,0.114371,-412.969908,-412.961765,-412.96082,-413.00365,29.68,-1505.372755694,-1513.594378612,-1521.890675101,-1403.056785735 -gdb_123379,C#CCNc1cn[nH]n1,3.63775,1.04038,0.95588,1.1732,71.82,-0.2151,0.0032,0.2183,1231.1679,0.114181,-412.943474,-412.935269,-412.934324,-412.977497,29.726,-1488.785182788,-1496.967900148,-1505.264196637,-1386.6455428581 -gdb_123380,C#CCNc1n[nH]nn1,4.02453,0.98623,0.94915,2.1037,68.7,-0.2329,-0.0213,0.2116,1236.2162,0.102234,-428.98713,-428.979142,-428.978198,-429.020949,28.603,-1367.575544348,-1375.0052509081,-1382.709178901,-1271.685266549 -gdb_123381,C#CCNc1ccon1,3.61515,1.01351,0.95272,2.9799,72.14,-0.228,-0.0004,0.2275,1246.5802,0.112646,-416.753991,-416.745847,-416.744903,-416.788074,29.734,-1530.75800478,-1538.9796276981,-1547.2765516961,-1429.016205556 -gdb_123382,C#CCNc1ncon1,4.08757,0.97904,0.92469,1.5446,68.36,-0.2392,-0.0148,0.2244,1253.0913,0.101295,-432.823229,-432.815253,-432.814309,-432.856995,28.604,-1425.601301578,-1433.039165755,-1440.743093748,-1330.037955968 -gdb_123383,C#CCNc1cnon1,3.61659,1.04264,0.95614,4.4092,68.38,-0.2448,-0.0353,0.2095,1215.0063,0.100534,-432.777129,-432.769101,-432.768157,-432.81111,28.831,-1396.673136678,-1404.078370387,-1411.78229838,-1301.244705503 -gdb_123384,C#CCOc1ccn[nH]1,7.45624,0.79367,0.72058,2.9454,74.45,-0.2175,0.0104,0.2279,1475.5648,0.112483,-416.76847,-416.760092,-416.759147,-416.802721,29.997,-1539.843707591,-1547.918493403,-1556.214789892,-1438.207329879 -gdb_123385,C#CCOc1ccno1,7.57614,0.8124,0.7371,2.1413,71.59,-0.2344,0.0027,0.2371,1435.5655,0.099573,-436.628232,-436.620144,-436.6192,-436.662089,28.762,-1464.1140389441,-1471.482249622,-1479.186177615,-1368.967986819 -gdb_123386,C#CCOc1cnno1,7.96292,0.79586,0.72683,3.6563,69.09,-0.2482,-0.0297,0.2185,1429.4479,0.086157,-452.669935,-452.661435,-452.660491,-452.704377,29.109,-1341.6788754271,-1347.8993721441,-1355.010304132,-1253.2772900341 -gdb_123387,C#CCOc1c[nH]nc1,7.50814,0.77271,0.70369,1.0386,74.08,-0.2154,0.0174,0.2327,1500.9732,0.112782,-416.767163,-416.758936,-416.757992,-416.800903,29.822,-1539.0235533281,-1547.193092999,-1555.490016997,-1437.066518517 -gdb_123388,C#CCOc1c[nH]nn1,7.74274,0.79755,0.72632,2.8539,70.83,-0.231,-0.0067,0.2243,1448.2232,0.100752,-432.811423,-432.803382,-432.802438,-432.845074,28.755,-1418.1929303241,-1425.590006416,-1433.293934409,-1322.557421179 -gdb_123389,C#CCOc1cnoc1,7.60315,0.7679,0.70053,3.4827,70.21,-0.2406,-0.0137,0.2269,1488.101,0.099612,-436.616662,-436.608666,-436.607722,-436.650155,28.688,-1456.8537598141,-1464.2797013201,-1471.9836293131,-1361.479294413 -gdb_123390,C#CCOc1conn1,7.77211,0.79219,0.72214,2.6534,67.31,-0.2489,-0.046,0.2029,1436.7059,0.08716,-452.662745,-452.654754,-452.65381,-452.696608,28.056,-1337.167085717,-1343.7069845151,-1350.8179165031,-1248.4021726131 -gdb_123391,C#CCOc1ncno1,7.83289,0.82766,0.75209,2.247,66.67,-0.269,-0.0112,0.2578,1394.7692,0.088361,-452.694007,-452.686163,-452.685219,-452.72757,27.405,-1356.7842720751,-1363.416414696,-1370.527346684,-1267.8311062711 -gdb_123392,C#CCOc1cc[nH]n1,7.45189,0.80063,0.7262,2.2762,74.34,-0.2224,0.025,0.2474,1469.2948,0.112693,-416.778817,-416.770564,-416.76962,-416.81244,30.021,-1546.336543214,-1554.489767651,-1562.786691649,-1444.30608985 -gdb_123393,C#CCOc1nc[nH]n1,7.68932,0.81641,0.74144,3.2876,69.84,-0.2414,0.0077,0.2491,1426.9513,0.101495,-432.841723,-432.833755,-432.832811,-432.87513,28.49,-1437.206453024,-1444.649337273,-1452.353265266,-1341.417831683 -gdb_123394,C#CCOc1cn[nH]n1,7.80657,0.79483,0.72463,1.2513,70.15,-0.2393,-0.0038,0.2355,1450.0799,0.101272,-432.817975,-432.809914,-432.80897,-432.85154,28.681,-1422.304369292,-1429.688895204,-1437.392823197,-1326.614894373 -gdb_123395,C#CCOc1n[nH]nn1,7.96141,0.81404,0.74193,0.6027,66.39,-0.2629,-0.0321,0.2308,1406.1816,0.089354,-448.857608,-448.849787,-448.848842,-448.891083,27.389,-1298.5702621451,-1305.2162099641,-1312.326514443,-1209.2016853831 -gdb_123396,C#CCOc1ccon1,7.58061,0.7975,0.72483,1.5975,70.61,-0.2577,-0.0062,0.2516,1453.4875,0.099847,-436.629213,-436.621268,-436.620324,-436.662617,28.635,-1464.729625273,-1472.187569738,-1479.891497731,-1369.299311571 -gdb_123397,C#CCOc1ncon1,7.8405,0.81178,0.739,0.3082,66.14,-0.2732,-0.0248,0.2483,1413.113,0.088518,-452.693502,-452.685751,-452.684807,-452.7268,27.313,-1356.4673800301,-1363.157880988,-1370.268812976,-1267.3479243411 -gdb_123398,C#CCOc1cnon1,7.8242,0.7902,0.72093,3.1454,66.85,-0.2751,-0.0432,0.2319,1439.5755,0.087677,-452.650817,-452.642981,-452.642037,-452.684214,27.735,-1329.6821583651,-1336.319321058,-1343.430253046,-1240.6248260671 -gdb_123399,C#CCOc1nnon1,7.97069,0.80526,0.73473,3.304,63.18,-0.2901,-0.0728,0.2173,1401.0671,0.075365,-468.693514,-468.685773,-468.684829,-468.726881,26.957,-1207.870738794,-1213.678334589,-1220.196270572,-1125.171955193 -gdb_123400,c1cn[nH]c1CC2CC2,4.74471,0.88487,0.8295,2.666,81.36,-0.2305,0.0263,0.2568,1424.9696,0.161905,-382.080827,-382.072642,-382.071698,-382.115236,30.614,-1871.8411492391,-1883.5918827731,-1894.260790791,-1743.8180180771 -gdb_123401,c1cnoc1CC2CC2,4.78529,0.94775,0.85062,3.004,78.39,-0.2506,-0.0068,0.2438,1364.5962,0.148735,-401.934411,-401.926431,-401.925487,-401.968409,29.582,-1792.2347299901,-1803.2255501251,-1813.301462138,-1670.6912567621 -gdb_123402,c1c([nH]nn1)CC2CC2,4.82774,0.87871,0.84,4.8993,77.41,-0.2491,0.0031,0.2522,1399.4221,0.149867,-398.117033,-398.109017,-398.108073,-398.151186,29.566,-1745.9565687491,-1756.9241710511,-1767.000083064,-1624.1501692501 -gdb_123403,c1c(onn1)CC2CC2,4.99057,0.93632,0.84245,4.0986,74.86,-0.2675,-0.0341,0.2335,1350.5874,0.136226,-417.976279,-417.968329,-417.967385,-418.010185,29.111,-1669.903105458,-1680.02357061,-1689.506486618,-1554.6792753691 -gdb_123404,c1c(cn[nH]1)CC2CC2,4.75913,0.86855,0.81046,2.1349,80.95,-0.2319,0.0258,0.2578,1444.7466,0.161882,-382.078285,-382.070091,-382.069147,-382.11277,30.654,-1870.2460213611,-1881.9911073141,-1892.660015332,-1742.2705808831 -gdb_123405,c1c(nn[nH]1)CC2CC2,4.79858,0.91945,0.84334,4.0191,77.63,-0.2484,0.0023,0.2507,1378.4828,0.149732,-398.117502,-398.109507,-398.108563,-398.151447,29.678,-1746.2508704701,-1757.2316504611,-1767.307562474,-1624.3139490991 -gdb_123406,c1c(con1)CC2CC2,4.75025,0.85798,0.81937,3.2586,77,-0.2536,-0.0083,0.2453,1427.2735,0.148804,-401.928641,-401.920657,-401.919713,-401.962743,29.547,-1788.6140030601,-1799.6023131591,-1809.678225172,-1667.1357907681 -gdb_123407,c1c(nno1)CC2CC2,4.88591,0.91425,0.828,3.5931,74.12,-0.2664,-0.0361,0.2303,1372.5992,0.136163,-417.973248,-417.96531,-417.964366,-418.007171,29.132,-1668.0011256791,-1678.1291209391,-1687.612036947,-1552.7879632431 -gdb_123408,c1nc([nH]n1)CC2CC2,5.13796,0.94588,0.82848,3.4682,76.65,-0.2527,0.0152,0.2679,1369.2993,0.150686,-398.146645,-398.138752,-398.137808,-398.180308,29.252,-1764.538365257,-1775.5831511661,-1785.659063179,-1642.4244863481 -gdb_123409,c1nc(on1)CC2CC2,4.80492,0.96282,0.88161,2.0345,73.6,-0.2822,-0.0213,0.2609,1320.3681,0.137325,-417.999916,-417.99208,-417.991136,-418.03407,28.401,-1684.735535691,-1694.9275368691,-1704.410452877,-1569.667327834 -gdb_123410,c1c[nH]nc1CC2CC2,4.63923,0.89775,0.8531,2.0406,81.25,-0.2391,0.0277,0.2668,1406.7927,0.161755,-382.081338,-382.073159,-382.072215,-382.115569,30.76,-1872.1618063381,-1883.916304926,-1894.585212944,-1744.0269785741 -gdb_123411,c1[nH]nc(n1)CC2CC2,4.76864,0.9115,0.87603,2.3851,76.94,-0.2556,0.0126,0.2682,1366.7672,0.150444,-398.145433,-398.137482,-398.136538,-398.179312,29.422,-1763.7778243491,-1774.786214736,-1784.862126749,-1641.7994873841 -gdb_123412,c1c(n[nH]n1)CC2CC2,4.80166,0.90101,0.84726,0.4632,77,-0.257,-0.0001,0.2568,1385.1562,0.150435,-398.123296,-398.115318,-398.114374,-398.15738,29.399,-1749.886657616,-1760.8781052601,-1770.954017273,-1628.0369599961 -gdb_123413,C1CC1Cc2n[nH]nn2,4.88401,0.91481,0.87267,1.9977,73.23,-0.2817,-0.0238,0.2579,1345.598,0.138216,-414.164255,-414.156424,-414.155479,-414.198339,28.421,-1626.9846274031,-1637.1791386171,-1646.6614271161,-1511.51230375 -gdb_123414,c1conc1CC2CC2,4.68912,0.89141,0.85711,2.844,77.33,-0.2606,-0.0055,0.2551,1388.5268,0.148714,-401.932559,-401.924602,-401.923657,-401.966437,29.638,-1791.0725833221,-1802.0778361641,-1812.153120668,-1669.4538090141 -gdb_123415,c1nc(no1)CC2CC2,4.83987,0.9052,0.87583,1.1959,73.09,-0.2869,-0.0222,0.2647,1351.2174,0.137291,-417.998379,-417.990597,-417.989653,-418.032041,28.449,-1683.771054358,-1693.996941022,-1703.47985703,-1568.3941120731 -gdb_123416,c1c(non1)CC2CC2,4.77918,0.88684,0.85456,3.8063,73.46,-0.2932,-0.0407,0.2525,1372.0112,0.13668,-417.956822,-417.948983,-417.948039,-417.990729,28.688,-1657.693662845,-1667.8837814961,-1677.366697504,-1542.4704602651 -gdb_123417,C1CC1Cc2nnon2,4.86619,0.90633,0.87521,2.9336,70,-0.2997,-0.0678,0.2319,1332.8349,0.124282,-434.002014,-433.994251,-433.993307,-434.035802,28.063,-1537.447878229,-1546.7965073111,-1555.6864273141,-1428.5273760451 -gdb_123418,c1cnn(c1)CC2CC2,4.63893,0.97653,0.89432,2.1552,81.69,-0.2361,0.026,0.2621,1341.8655,0.161855,-382.077215,-382.069211,-382.068266,-382.111011,30.068,-1869.5745867311,-1881.4388993941,-1892.107179903,-1741.1667925521 -gdb_123419,c1cn(nn1)CC2CC2,4.6923,0.96865,0.90844,4.488,77.44,-0.2542,0.0043,0.2585,1316.6528,0.149801,-398.114125,-398.106245,-398.105301,-398.147925,29.103,-1744.131772577,-1755.1847161031,-1765.260628116,-1622.103862401 -gdb_123420,c1ncn(n1)CC2CC2,4.88308,0.97069,0.88269,3.2631,76.99,-0.2585,0.0112,0.2698,1325.7867,0.150552,-398.139465,-398.131627,-398.130683,-398.1732,28.787,-1760.032850637,-1771.112149541,-1781.188061554,-1637.9641523761 -gdb_123421,c1nncn1CC2CC2,4.97684,0.92704,0.84146,6.2668,76.45,-0.246,0.0196,0.2656,1367.8438,0.149891,-398.127136,-398.119178,-398.118234,-398.161372,29.16,-1752.296292176,-1763.30029,-1773.376202013,-1630.541975924 -gdb_123422,c1nnnn1CC2CC2,4.86274,0.96911,0.89683,5.8784,73.13,-0.2789,-0.0114,0.2675,1300.5054,0.137801,-414.155533,-414.147759,-414.146815,-414.189339,28.15,-1621.511493905,-1631.7417731321,-1641.22468914,-1505.8647227501 -gdb_123423,c1cnn(n1)CC2CC2,4.6956,0.98623,0.91886,0.7309,77.88,-0.2551,0.0017,0.2568,1306.9033,0.150406,-398.121552,-398.113712,-398.112768,-398.155404,28.812,-1748.79228192,-1759.8703258061,-1769.946237819,-1626.797002212 -gdb_123424,c1nnn(n1)CC2CC2,4.94803,0.9839,0.90132,3.1496,73.73,-0.2863,-0.0209,0.2654,1293.3908,0.138277,-414.161067,-414.153339,-414.152395,-414.1949,27.897,-1624.984128711,-1635.2432733521,-1644.7261893601,-1509.3543002991 -gdb_123425,C1CC1Cn2nnnn2,4.95164,0.97925,0.91576,5.1679,69.86,-0.3112,-0.0416,0.2696,1269.7536,0.125511,-430.182619,-430.174964,-430.17402,-430.216432,27.248,-1489.904031335,-1499.31980388,-1508.209723883,-1380.6390267101 -gdb_123426,C(C1CN1)C1=CC=NN1,5.03806,0.96972,0.84253,3.5275,77.87,-0.2332,0.0239,0.2571,1344.6614,0.151252,-398.121925,-398.114142,-398.113198,-398.154959,29.3,-1749.026342777,-1760.1401546761,-1770.216066689,-1626.5177607071 -gdb_123427,C(C1CN1)C1=CC=NO1,4.83829,0.90825,0.87225,3.7389,74.71,-0.2515,-0.0121,0.2393,1348.3087,0.137495,-417.973211,-417.965391,-417.964447,-418.007068,28.594,-1667.977907846,-1678.1799491681,-1687.662865176,-1552.7233298161 -gdb_123428,C(C1CN1)C1=CN=NN1,5.20255,0.96268,0.84155,5.3757,73.83,-0.2517,0.0019,0.2536,1324.1658,0.139097,-414.157825,-414.150178,-414.149234,-414.190842,28.296,-1622.949744533,-1633.259717403,-1642.742633411,-1506.807868777 -gdb_123429,C(C1CN1)C1=CN=NO1,5.36144,0.92088,0.81822,4.1197,70.68,-0.264,-0.038,0.2261,1342.6392,0.124958,-434.015426,-434.007662,-434.006717,-434.048906,28.164,-1545.864028937,-1555.21203051,-1564.101323004,-1436.750253981 -gdb_123430,C(C1CN1)C1=CNN=C1,5.17107,0.9034,0.7949,3.696,77.55,-0.2359,0.0219,0.2578,1405.9174,0.150874,-398.118167,-398.110218,-398.109274,-398.151934,29.568,-1746.6681639551,-1757.67780936,-1767.753721373,-1624.619545982 -gdb_123431,C(C1CN1)C1=CNN=N1,3.72689,1.11164,1.07806,3.8378,73.15,-0.2385,-0.0106,0.2279,1166.0213,0.138862,-414.157855,-414.150157,-414.149213,-414.19113,28.495,-1622.968569803,-1633.246539714,-1642.729455722,-1506.988591369 -gdb_123432,C(C1CN1)C1=CON=C1,5.18708,0.89583,0.79121,3.9966,73.68,-0.2541,-0.0126,0.2415,1393.8014,0.137639,-417.968274,-417.960481,-417.959537,-418.002147,28.529,-1664.879895913,-1675.0988799781,-1684.581795986,-1549.635358027 -gdb_123433,C(C1CN1)C1=CON=N1,4.89217,0.94508,0.85597,4.2088,70.66,-0.2491,-0.0419,0.2072,1316.0496,0.125053,-434.012741,-434.005003,-434.004059,-434.046384,28.069,-1544.179167272,-1553.543484079,-1562.433404082,-1435.167676283 -gdb_123434,C(C1CN1)C1=NC=NN1,5.15614,0.98982,0.86207,3.141,73.11,-0.2572,0.011,0.2681,1302.9744,0.139801,-414.186744,-414.179143,-414.178199,-414.219693,28.066,-1641.096677304,-1651.435515588,-1660.918431596,-1524.912130936 -gdb_123435,C(C1CN1)C1=NC=NO1,4.85342,0.96625,0.90556,2.5532,70.04,-0.2559,-0.0272,0.2287,1281.5048,0.126151,-434.038878,-434.031213,-434.030269,-434.07287,27.369,-1560.580370005,-1569.990494969,-1578.880414972,-1451.787879657 -gdb_123436,C(C1CN1)C1=NNC=C1,5.21106,0.91482,0.80501,1.8472,77.77,-0.2407,0.0229,0.2636,1394.478,0.150708,-398.121668,-398.113718,-398.112774,-398.155465,29.681,-1748.865072964,-1759.87409086,-1769.950002873,-1626.835280261 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-gdb_123481,c1c(onn1)CN2CC2,5.43247,0.92149,0.84469,4.5777,71.35,-0.2592,-0.0341,0.2251,1329.5006,0.124306,-434.007912,-434.000152,-433.999208,-434.041331,28.146,-1541.148926311,-1550.4994379201,-1559.389357923,-1431.9968733061 -gdb_123482,c1c(cn[nH]1)CN2CC2,3.78501,1.07726,1.04531,2.3491,77.24,-0.2263,0.0145,0.2407,1204.5326,0.150532,-398.109806,-398.101974,-398.10103,-398.142943,29.468,-1741.421561206,-1752.504625164,-1762.580537177,-1618.977612563 -gdb_123483,c1c(nn[nH]1)CN2CC2,5.22325,0.91794,0.85812,3.4005,74.23,-0.24,0.0025,0.2425,1342.6861,0.138056,-414.150941,-414.143172,-414.142227,-414.184543,28.519,-1618.629972577,-1628.863389349,-1638.345677848,-1502.8551895861 -gdb_123484,c1c(con1)CN2CC2,4.96681,0.89315,0.85901,3.8651,74.28,-0.2455,-0.0087,0.2368,1357.8663,0.137027,-417.962035,-417.954265,-417.953321,-417.995716,28.46,-1660.9648672621,-1671.1982840341,-1680.681200042,-1545.5998476481 -gdb_123485,c1c(nno1)CN2CC2,5.28822,0.91785,0.8456,3.8746,70.57,-0.2531,-0.0359,0.2172,1332.6575,0.124437,-434.005974,-433.998247,-433.997303,-434.039562,28.001,-1539.932813869,-1549.304033275,-1558.193953278,-1430.886809885 -gdb_123486,c1nc([nH]n1)CN2CC2,5.20919,0.95855,0.88756,3.5408,73.76,-0.252,0.0154,0.2675,1308.0286,0.13902,-414.180691,-414.173024,-414.17208,-414.213926,28.097,-1637.298365327,-1647.595788017,-1657.078704025,-1521.293286533 -gdb_123487,c1nc(on1)CN2CC2,5.07421,0.97289,0.90725,2.6905,70.63,-0.2517,-0.0278,0.2239,1278.6201,0.125516,-434.029348,-434.021689,-434.020745,-434.063356,27.325,-1554.6002092351,-1564.014099253,-1572.904019256,-1445.817759031 -gdb_123488,c1c[nH]nc1CN2CC2,3.7476,1.12291,1.0859,3.4489,77.52,-0.2206,0.0143,0.235,1176.9194,0.150438,-398.112432,-398.104611,-398.103666,-398.145541,29.554,-1743.06939984,-1754.159366397,-1764.234650901,-1620.607880945 -gdb_123489,c1[nH]nc(n1)CN2CC2,4.97128,0.96794,0.89977,2.7514,74.16,-0.2298,0.0081,0.2379,1302.0997,0.138667,-414.175747,-414.168001,-414.167057,-414.209347,28.315,-1634.195960831,-1644.44381031,-1653.926726318,-1518.419922822 -gdb_123490,c1c(n[nH]n1)CN2CC2,5.113,0.92008,0.87516,1.3084,74.03,-0.2399,-0.0006,0.2394,1333.1612,0.138684,-414.156201,-414.148421,-414.147476,-414.190095,28.303,-1621.930669917,-1632.15718409,-1641.639472589,-1506.339119554 -gdb_123491,c1conc1CN2CC2,4.98645,0.91757,0.88156,2.0375,74.47,-0.243,-0.0072,0.2358,1334.6407,0.137027,-417.965436,-417.957697,-417.956753,-417.998963,28.516,-1663.099025371,-1673.351894922,-1682.83481093,-1547.637369371 -gdb_123492,c1nc(no1)CN2CC2,5.03823,0.95308,0.90282,0.4308,70.28,-0.2434,-0.026,0.2174,1289.533,0.125455,-434.027927,-434.020317,-434.019373,-434.061496,27.368,-1553.708518946,-1563.153156905,-1572.043076908,-1444.650592291 -gdb_123493,c1c(non1)CN2CC2,5.06978,0.91689,0.87883,3.8334,70.57,-0.2553,-0.0416,0.2137,1316.6864,0.124876,-433.989745,-433.9821,-433.981155,-434.023364,27.637,-1529.748970308,-1539.171645452,-1548.060937946,-1420.722419103 -gdb_123494,C1CN1Cc2nnon2,5.10239,0.94802,0.89674,3.4028,67.35,-0.256,-0.0704,0.1856,1277.1695,0.112378,-450.03164,-450.024048,-450.023104,-450.0652,27.055,-1407.434288519,-1416.001041387,-1424.297965385,-1304.74808825 -gdb_123495,c1ccn2c(c1)cnn2,4.11944,1.71794,1.21235,4.6983,78.04,-0.2226,-0.0471,0.1755,935.089,0.105618,-395.773752,-395.767955,-395.767011,-395.803803,23.555,-1531.2298915481,-1540.035725345,-1547.739653338,-1433.5913736751 -gdb_123496,c1cc2cnnn2nc1,4.14807,1.77874,1.24491,5.9366,74.01,-0.2438,-0.0744,0.1694,902.2606,0.093628,-411.796889,-411.791245,-411.790301,-411.826855,22.537,-1397.1443959371,-1405.1570583581,-1412.267990346,-1305.8299137661 -gdb_123497,c1cncn2c1cnn2,4.25595,1.72955,1.22979,3.4072,73.2,-0.2398,-0.0609,0.1789,907.1892,0.093827,-411.821562,-411.815873,-411.814929,-411.851595,22.536,-1412.626925494,-1420.6113500101,-1427.7222819981,-1321.354486426 -gdb_123498,c1cnnn2c1cnn2,4.25159,1.78493,1.25715,5.5834,70.09,-0.2606,-0.0978,0.1628,879.0886,0.080711,-427.812573,-427.806945,-427.806001,-427.842572,22.039,-1258.382075749,-1265.515598061,-1272.033534044,-1173.4656753421 -gdb_123499,c1cn2c(cn1)cnn2,4.27052,1.72236,1.22735,2.3174,73.47,-0.2438,-0.0658,0.178,908.1911,0.09386,-411.816553,-411.810889,-411.809944,-411.846565,22.47,-1409.483732913,-1417.483845154,-1424.594149633,-1318.198116156 -gdb_123500,c1c2cnnn2ncn1,4.3111,1.78245,1.26106,3.8014,69.05,-0.268,-0.0918,0.1762,875.6141,0.081904,-427.842905,-427.837377,-427.836433,-427.87285,21.478,-1277.415678737,-1284.611951949,-1291.129887932,-1192.4653928441 -gdb_123501,c1cnc2cnnn2c1,4.16194,1.78143,1.24748,4.4311,73.77,-0.2404,-0.0708,0.1697,899.5883,0.093761,-411.818906,-411.81326,-411.812316,-411.848874,22.526,-1410.9602615901,-1418.9716689931,-1426.082600981,-1319.6470344371 -gdb_123502,c1cnn2c(n1)cnn2,4.18628,1.84282,1.27956,4.627,70.32,-0.2606,-0.1016,0.1591,868.2475,0.081569,-427.837715,-427.832212,-427.831268,-427.867595,21.611,-1274.158907027,-1281.3708679641,-1287.888803947,-1189.167833049 -gdb_123503,c1c2ncncn2nn1,4.30814,1.79139,1.26527,2.1504,68.59,-0.2585,-0.0848,0.1737,872.4078,0.081975,-427.869132,-427.863576,-427.862632,-427.899103,21.544,-1293.87335728,-1301.0520602401,-1307.569996223,-1208.939386621 -gdb_123504,c1c2ncnnn2nn1,4.29865,1.84857,1.29268,3.409,65.98,-0.2788,-0.1252,0.1536,845.3654,0.06869,-443.855219,-443.849711,-443.848767,-443.885158,21.144,-1136.538653219,-1142.858296358,-1148.783236336,-1057.961976239 -gdb_123505,c1cc2cccn2nc1,3.97746,1.74395,1.21237,1.455,84.78,-0.1996,-0.0431,0.1565,953.6736,0.117186,-379.725562,-379.719567,-379.718623,-379.755693,24.871,-1649.594404182,-1659.16517145,-1667.462095448,-1545.628713062 -gdb_123506,c1cc2nccn2nc1,4.02847,1.79295,1.24074,1.8476,79.42,-0.2254,-0.0562,0.1691,920.5527,0.105956,-395.785364,-395.779605,-395.778661,-395.815354,23.462,-1538.516526056,-1547.346205195,-1555.050133188,-1440.839730134 -gdb_123507,c1cc2nccnn2c1,4.01169,1.80728,1.24597,0.7765,81.61,-0.213,-0.0675,0.1456,918.8079,0.105202,-395.770554,-395.764717,-395.763773,-395.800584,23.898,-1529.223117766,-1538.0038512031,-1545.707779196,-1431.571422204 -gdb_123508,c1cnn2ccnc2n1,4.07279,1.85924,1.27651,2.9972,76.26,-0.2394,-0.0817,0.1577,886.0908,0.093874,-411.828258,-411.82265,-411.821706,-411.858152,22.528,-1416.828725758,-1424.863978503,-1431.974910491,-1325.469062939 -gdb_123509,c1cc2cncnn2c1,4.12609,1.74928,1.22846,1.9096,79.36,-0.2228,-0.0578,0.165,926.1067,0.10569,-395.776163,-395.770311,-395.769367,-395.806256,23.678,-1532.742815747,-1541.514136549,-1549.218064542,-1435.130653252 -gdb_123510,c1cn2c(n1)cncn2,4.17906,1.79949,1.25786,1.458,74.37,-0.2497,-0.0728,0.1769,893.3257,0.094305,-411.832932,-411.827302,-411.826358,-411.862888,22.356,-1419.761702824,-1427.783150371,-1434.894082359,-1328.440945563 -gdb_123511,c1cc2ccnnn2c1,4.07686,1.74984,1.22434,2.8896,80.58,-0.2145,-0.0644,0.1501,929.6412,0.104545,-395.746301,-395.740358,-395.739414,-395.776443,24.207,-1514.004141989,-1522.718359472,-1530.422287465,-1416.422727435 -gdb_123512,c1cnnn2c1ncc2,4.13282,1.79765,1.25274,0.7777,75.3,-0.2408,-0.0779,0.1629,896.9801,0.093233,-411.804759,-411.799047,-411.798103,-411.834757,22.841,-1402.082891767,-1410.052883576,-1417.163815564,-1310.788489884 -gdb_123513,c1cc2ncnnn2c1,4.11882,1.81354,1.25913,2.1608,76.85,-0.2293,-0.0887,0.1406,894.8639,0.092592,-411.793547,-411.787745,-411.786801,-411.823609,23.257,-1395.047260859,-1402.960776858,-1410.071708846,-1303.793019552 -gdb_123514,c1cn2c(n1)ncnn2,4.18512,1.86429,1.28976,1.881,71.61,-0.2567,-0.1034,0.1534,862.6616,0.081224,-427.850103,-427.844528,-427.843583,-427.880024,21.913,-1281.932488519,-1289.099268808,-1295.616577282,-1196.96714241 -gdb_123515,c1cc2cncn2nc1,4.08308,1.74337,1.22172,3.4826,78.95,-0.2137,-0.0597,0.1539,929.519,0.105839,-395.779035,-395.773214,-395.77227,-395.80911,23.573,-1534.5450215951,-1543.3357951761,-1551.039723169,-1436.921563938 -gdb_123516,c1cnnn2c1cnc2,4.18979,1.74676,1.2328,2.7526,74.97,-0.2293,-0.0826,0.1467,906.3343,0.09303,-411.797278,-411.791484,-411.79054,-411.827384,23.014,-1397.388496938,-1405.3070330091,-1412.417964997,-1306.161866027 -gdb_123517,c1c2cncn2ncn1,4.24077,1.74725,1.23742,1.006,73.7,-0.2372,-0.0751,0.1621,902.5095,0.094231,-411.827776,-411.822079,-411.821134,-411.857829,22.451,-1416.52626642,-1424.505670864,-1431.615975343,-1325.266377532 -gdb_123518,c1cnn2cncc2n1,4.11854,1.8065,1.25571,2.9848,75.6,-0.228,-0.0855,0.1425,895.0754,0.093769,-411.821631,-411.815958,-411.815014,-411.851612,22.64,-1412.670223615,-1420.6646882751,-1427.775620263,-1321.365154079 -gdb_123519,c1c2ncnnn2cn1,4.23567,1.80905,1.26764,0.6533,71.14,-0.245,-0.1083,0.1367,872.1763,0.080972,-427.841843,-427.836176,-427.835232,-427.871881,22.116,-1276.749264179,-1283.8583136401,-1290.376249623,-1191.857336623 -gdb_123520,c1ccn2c(c1)ccn2,4.01625,1.7254,1.20691,2.0841,82.91,-0.2064,-0.0297,0.1767,956.0113,0.117843,-379.740998,-379.73509,-379.734146,-379.771078,24.448,-1659.280633106,-1668.905993657,-1677.202917655,-1555.282939027 -gdb_123521,c1ccn2c(c1)ncn2,4.07056,1.77155,1.23435,3.0789,77.27,-0.2357,-0.0426,0.193,923.4342,0.106552,-395.804908,-395.799214,-395.79827,-395.834869,23.098,-1550.780561952,-1559.651029176,-1567.354957169,-1453.085568269 -gdb_123522,c1cnc2ccnn2c1,4.05683,1.78951,1.24176,1.8027,78.72,-0.2238,-0.0519,0.172,920.1092,0.106068,-395.788789,-395.783041,-395.782097,-395.818779,23.384,-1540.665744381,-1549.5023261191,-1557.206254112,-1442.988948459 -gdb_123523,c1cnc2ncnn2c1,4.12165,1.83852,1.27139,4.0227,73.11,-0.2578,-0.0658,0.192,887.9643,0.094681,-411.850579,-411.845037,-411.844093,-411.880454,22.072,-1430.835354147,-1438.912022486,-1446.022954474,-1339.463768657 -gdb_123524,c1cnn2c1cncc2,4.15976,1.73089,1.22229,0.6623,78.31,-0.2257,-0.0485,0.1773,928.6459,0.106151,-395.78545,-395.779686,-395.778742,-395.815482,23.326,-1538.57049183,-1547.397033424,-1555.100961417,-1440.920051286 -gdb_123525,c1cn2c(cn1)ncn2,4.21664,1.77829,1.25079,1.7038,72.93,-0.2553,-0.063,0.1923,896.3601,0.094717,-411.846634,-411.841071,-411.840127,-411.876549,22.051,-1428.359831142,-1436.423321792,-1443.53425378,-1337.013346012 -gdb_123526,c1cncn2c1ccn2,4.14384,1.73948,1.22518,2.201,77.84,-0.2238,-0.0414,0.1824,927.3084,0.106212,-395.791369,-395.785591,-395.784647,-395.821416,23.335,-1542.284717601,-1551.102474069,-1558.806402062,-1444.643689692 -gdb_123527,c1cncn2c1ncn2,4.2038,1.78448,1.25271,0.9876,72.35,-0.2538,-0.055,0.1988,895.3659,0.094821,-411.853633,-411.848057,-411.847113,-411.883564,22.043,-1432.751766633,-1440.807099666,-1447.918031654,-1341.415321647 -gdb_123528,c1cnn2c1ncnc2,4.19223,1.80284,1.26069,0.6813,73.27,-0.242,-0.0639,0.1781,891.9734,0.094451,-411.841692,-411.836058,-411.835114,-411.871667,22.305,-1425.258681664,-1433.277619175,-1440.388551163,-1333.949847074 -gdb_123529,c1ncn2c(n1)ncn2,4.26321,1.85089,1.29058,2.0187,67.84,-0.2759,-0.0787,0.1972,860.4168,0.082975,-427.901859,-427.896421,-427.895477,-427.931721,21.044,-1314.409844323,-1321.662593345,-1328.180529328,-1229.407475183 -gdb_123530,c1cc2ccnn2nc1,4.04636,1.78594,1.23906,3.866,79.06,-0.2273,-0.056,0.1714,922.8954,0.105877,-395.765837,-395.760088,-395.759144,-395.795828,23.415,-1526.263157813,-1535.099112042,-1542.803040035,-1428.5869894 -gdb_123531,c1cc2ncnn2nc1,4.09994,1.83445,1.26738,3.472,73.52,-0.26,-0.0699,0.1901,890.7443,0.094549,-411.82839,-411.822854,-411.82191,-411.858259,22.083,-1416.911556946,-1424.991990339,-1432.102922327,-1325.536206402 -gdb_123532,c1cnn2c1nccn2,4.08247,1.85142,1.27376,1.9704,75.48,-0.2438,-0.0816,0.1622,888.305,0.093907,-411.809728,-411.804132,-411.803188,-411.839624,22.448,-1405.200983988,-1413.243766841,-1420.354698829,-1313.842576187 -gdb_123533,c1cnn2c(n1)ncn2,4.14671,1.90293,1.30436,2.7709,69.97,-0.2782,-0.0967,0.1815,856.5511,0.082507,-427.869998,-427.86461,-427.863666,-427.899774,21.138,-1294.416780074,-1301.700904546,-1308.218840529,-1209.36044516 -gdb_123534,c1cnn2c1cncn2,4.20121,1.79089,1.25564,2.8336,74.02,-0.2491,-0.0731,0.1761,895.7446,0.094232,-411.813666,-411.808046,-411.807101,-411.843624,22.315,-1407.67211443,-1415.699837067,-1422.810141546,-1316.352612187 -gdb_123535,c1c2ncnn2ncn1,4.25769,1.84043,1.28498,1.1059,68.77,-0.2844,-0.0888,0.1956,863.9361,0.082771,-427.873143,-427.867725,-427.866781,-427.90298,21.051,-1296.390295879,-1303.655595081,-1310.173531064,-1211.372239014 -gdb_123536,c1cnnn2c1ccn2,4.14176,1.79498,1.25227,4.7068,74.92,-0.244,-0.0773,0.1667,898.8945,0.093147,-411.784472,-411.778765,-411.77782,-411.814479,22.807,-1389.352616684,-1397.325746038,-1404.436050517,-1298.063862382 -gdb_123537,c1cnnn2c1ncn2,4.20147,1.84206,1.2806,3.0137,69.46,-0.2766,-0.0918,0.1848,867.2421,0.081758,-427.845423,-427.839924,-427.83898,-427.875304,21.504,-1278.995746399,-1286.210217372,-1292.728153355,-1194.00529993 -gdb_123538,c1cnn2c1ncnn2,4.186,1.86029,1.28793,2.7409,70.81,-0.2618,-0.1031,0.1587,864.5678,0.081249,-427.8305,-427.82493,-427.823985,-427.86043,21.848,-1269.631429592,-1276.801347426,-1283.3186559,-1184.671731064 -gdb_123539,c1nc2ncnn2nn1,4.2558,1.9106,1.31862,0.6668,65.43,-0.2838,-0.1189,0.1649,833.3321,0.069787,-443.889254,-443.883886,-443.882942,-443.919063,20.575,-1157.895922034,-1164.303416433,-1170.228356411,-1079.237668884 -gdb_123540,C1C2C=CC3=C2N1N=C3,3.35741,2.27455,1.53588,3.2312,74.81,-0.2207,-0.0393,0.1815,818.199,0.11618,-379.599273,-379.593482,-379.592537,-379.629097,24.157,-1570.346920081,-1580.0456991851,-1588.341995674,-1466.1885836981 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-gdb_123701,C1C2OC3=C(NN=N3)C12,4.21735,1.63762,1.28783,5.7029,66.75,-0.219,-0.0069,0.212,914.8311,0.104375,-432.825859,-432.819848,-432.818904,-432.856151,24.317,-1427.251650248,-1435.92256961,-1443.626497603,-1329.508338372 -gdb_123702,C1C2OC3=C(ON=C3)C12,4.15016,1.61879,1.26955,3.363,67.04,-0.2203,-0.0144,0.2059,926.5908,0.103266,-436.637486,-436.631484,-436.63054,-436.667798,24.321,-1469.9210072301,-1478.598201682,-1486.302129675,-1372.5504357 -gdb_123703,C1C2OC3=C(ON=N3)C12,4.18045,1.65549,1.29488,4.8778,64.14,-0.2314,-0.0458,0.1855,897.6785,0.090332,-452.679213,-452.673123,-452.672179,-452.709568,24.238,-1347.5009039291,-1355.233697336,-1362.344629324,-1256.5346892531 -gdb_123704,C1C2OC3=CC=NN3C12,4.08284,1.71182,1.32492,2.5922,70.14,-0.2174,0.0314,0.2488,915.4227,0.116066,-416.795701,-416.789598,-416.788654,-416.826139,24.792,-1556.9314051701,-1566.4337739571,-1574.730697955,-1452.9023356411 -gdb_123705,C1C2OC3=CN=NN3C12,4.21456,1.69674,1.32551,5.1015,66.22,-0.2356,0.0056,0.2412,896.9815,0.103919,-432.827455,-432.821494,-432.82055,-432.85779,23.86,-1428.253154612,-1436.955449424,-1444.659377417,-1330.5368256231 -gdb_123706,C1C2OC3=CNN=C3C12,4.11434,1.62437,1.26897,0.7115,70.65,-0.2068,0.0195,0.2263,940.8081,0.116238,-416.793993,-416.787735,-416.786791,-416.824385,25.676,-1555.859619798,-1565.26472469,-1573.561648688,-1451.8016848551 -gdb_123707,C1C2OC3=CON=C3C12,4.14668,1.61986,1.2693,3.0892,66.92,-0.2309,-0.0121,0.2188,925.3434,0.103259,-436.643521,-436.637555,-436.636611,-436.673754,24.389,-1473.7080240451,-1482.407808821,-1490.111736814,-1376.287879304 -gdb_123708,C1C2OC3=NC=NN3C12,4.17934,1.74786,1.35579,4.0539,65.15,-0.2391,0.018,0.2571,884.2625,0.104787,-432.858642,-432.852743,-432.851799,-432.888964,23.462,-1447.823277795,-1456.564478165,-1464.268406158,-1350.098791189 -gdb_123709,C1C2OC3=NNC=C3C12,4.17214,1.61666,1.26981,3.2794,70.39,-0.2122,0.0217,0.2339,940.8564,0.116381,-416.799608,-416.79335,-416.792405,-416.830015,25.58,-1559.383082833,-1568.788187725,-1577.084484214,-1455.3345605251 -gdb_123710,C1C2OC3=NNN=C3C12,4.19599,1.66309,1.29983,1.8236,66.44,-0.2275,-0.0061,0.2214,908.8819,0.104627,-432.836791,-432.830678,-432.829734,-432.867127,24.497,-1434.111578636,-1442.71849208,-1450.422420073,-1336.3958771561 -gdb_123711,C1C2OC3=NOC=C3C12,4.20478,1.61025,1.26836,4.7106,66.62,-0.2479,-0.008,0.2399,926.3653,0.103503,-436.649648,-436.643715,-436.642771,-436.679866,24.204,-1477.552771688,-1486.273264261,-1493.977192254,-1380.123214312 -gdb_123712,C1C2OC3=NON=C3C12,4.18251,1.65818,1.29542,5.1616,63.14,-0.2653,-0.0428,0.2225,897.1687,0.091098,-452.671718,-452.665878,-452.664934,-452.701876,23.551,-1342.797723974,-1350.687394631,-1357.798326619,-1251.707890025 -gdb_123713,C1C2OCC3=C2N1N=C3,3.19348,2.22642,1.50756,1.737,69.84,-0.2389,-0.0453,0.1936,830.4631,0.115725,-416.720084,-416.714047,-416.713103,-416.750337,24.301,-1509.4810571171,-1519.0248414981,-1527.321765496,-1405.335898423 -gdb_123714,C1C2OCC3=C2N1N=N3,3.18825,2.29653,1.54182,3.1281,66.08,-0.2531,-0.0698,0.1833,803.6633,0.103083,-432.74756,-432.741561,-432.740616,-432.777794,23.819,-1378.1183230571,-1386.7967725271,-1394.500073011,-1280.3386156591 -gdb_123715,c1c2c([nH]n1)CC=CC2,3.57493,1.55887,1.10003,2.4299,78.72,-0.2225,0.023,0.2454,1055.695,0.14061,-380.913552,-380.906714,-380.90577,-380.944812,27.242,-1767.217201178,-1778.0360838471,-1787.518999855,-1650.5890059471 -gdb_123716,C1C=CCc2c1[nH]nn2,3.59666,1.60026,1.12263,4.4324,74.97,-0.2372,0.0035,0.2407,1023.6125,0.12845,-396.951506,-396.944854,-396.94391,-396.982616,26.265,-1642.4295064201,-1652.4759255101,-1661.365845513,-1532.0845588061 -gdb_123717,c1c2c(on1)CC=CC2,3.59314,1.57666,1.11061,3.3652,75.06,-0.2399,-0.0051,0.2348,1034.4515,0.127452,-400.766439,-400.759812,-400.758867,-400.797552,26.182,-1687.1734081561,-1697.2361424801,-1706.125434974,-1577.1905332351 -gdb_123718,C1C=CCc2c1nno2,3.59398,1.61703,1.1306,4.1669,71.72,-0.2521,-0.0333,0.2188,1004.4412,0.114762,-416.809888,-416.803269,-416.802324,-416.840967,25.884,-1565.8338753531,-1575.0124494961,-1583.308745985,-1462.207039093 -gdb_123719,c1cnn2c1CC=CC2,3.61173,1.64131,1.14424,2.7028,79.48,-0.228,0.0134,0.2414,1027.5307,0.140351,-380.911888,-380.905079,-380.904135,-380.943314,26.757,-1766.173026202,-1777.0101066321,-1786.49302264,-1649.6489974651 -gdb_123720,c1c2n(nn1)CC=CC2,3.68989,1.63528,1.14903,5.058,75.17,-0.2448,0.0017,0.2465,1006.2528,0.128354,-396.948074,-396.94141,-396.940466,-396.979444,25.787,-1640.2758955321,-1650.3147845141,-1659.204704517,-1530.0941002581 -gdb_123721,c1nc2n(n1)CC=CC2,3.65429,1.68373,1.16911,3.4207,74.58,-0.2492,0.0042,0.2535,994.5,0.129099,-396.976871,-396.970292,-396.969347,-397.008063,25.491,-1658.3462722051,-1668.438499452,-1677.327791946,-1548.0527803291 -gdb_123722,c1c2c(n[nH]1)CC=CC2,3.54352,1.57615,1.10553,2.0172,78.9,-0.2255,0.0239,0.2494,1052.8708,0.140408,-380.913819,-380.90696,-380.906016,-380.945162,27.405,-1767.384746081,-1778.1904510611,-1787.673367069,-1650.8086340971 -gdb_123723,C1C=CCc2c1n[nH]n2,3.57399,1.62119,1.1306,0.5566,74.69,-0.2405,-0.0017,0.2388,1019.0377,0.128969,-396.957987,-396.951349,-396.950404,-396.989138,26.148,-1646.496392249,-1656.551596465,-1665.440888959,-1536.1771725041 -gdb_123724,c1c2c(no1)CC=CC2,3.56,1.57074,1.10448,3.1737,74.85,-0.2472,-0.0089,0.2384,1037.9598,0.127341,-400.764399,-400.75772,-400.756775,-400.79575,26.312,-1685.8932897961,-1695.9233936521,-1704.812686146,-1576.0597620171 -gdb_123725,C1C=CCc2c1non2,3.56235,1.61482,1.12634,4.1053,71,-0.2641,-0.0412,0.2228,1007.5875,0.115206,-416.791762,-416.785221,-416.784276,-416.822999,25.477,-1554.459647219,-1563.687167064,-1571.983463553,-1450.931957381 -gdb_123726,c1cn[nH]c1C2CCC2,4.82213,0.9756,0.93101,2.7719,82.31,-0.229,0.022,0.251,1312.6603,0.162768,-382.084322,-382.076551,-382.075607,-382.117635,29.613,-1874.034293194,-1886.0448154541,-1896.713723472,-1745.3234121681 -gdb_123727,c1cnoc1C2CCC2,4.83867,1.00951,0.96232,2.9875,79.28,-0.2478,-0.0095,0.2384,1268.1717,0.149652,-401.938693,-401.931116,-401.930172,-401.971721,28.553,-1794.9217235281,-1806.1654297901,-1816.241341803,-1672.7695665701 -gdb_123728,c1c([nH]nn1)C2CCC2,4.96964,0.97056,0.90191,4.9668,78.02,-0.2462,0.0027,0.2489,1306.9076,0.150629,-398.120326,-398.112656,-398.111712,-398.154519,28.561,-1748.022955886,-1759.2076763021,-1769.283588315,-1626.2416567471 -gdb_123729,c1c(onn1)C2CCC2,5.00737,0.99561,0.9561,4.1799,75.67,-0.2645,-0.0358,0.2287,1253.4917,0.137124,-417.980586,-417.973023,-417.972079,-418.013614,28.103,-1672.6057867211,-1682.9690978561,-1692.4520138641,-1556.8310037301 -gdb_123730,c1c(cn[nH]1)C2CCC2,4.8623,0.94292,0.90213,2.2282,81.76,-0.2294,0.0259,0.2554,1340.3593,0.162763,-382.081801,-382.074051,-382.073107,-382.114933,29.633,-1872.452343005,-1884.4760429541,-1895.144950972,-1743.6278828501 -gdb_123731,c1c(nn[nH]1)C2CCC2,4.99179,0.95536,0.91809,4.0674,78.01,-0.2455,0.001,0.2465,1308.0584,0.150508,-398.12044,-398.112799,-398.111855,-398.154158,28.65,-1748.094491912,-1759.2974100891,-1769.373322102,-1626.0151259981 -gdb_123732,c1c(con1)C2CCC2,4.84552,0.97341,0.86861,3.4006,77.2,-0.2507,-0.0076,0.2431,1327.6043,0.149569,-401.931616,-401.924008,-401.923064,-401.965083,28.549,-1790.4808423351,-1801.7050958181,-1811.781007831,-1668.6041618281 -gdb_123733,c1c(nno1)C2CCC2,4.90904,0.98984,0.89274,3.846,74.03,-0.2633,-0.0358,0.2275,1290.1588,0.136956,-417.975802,-417.968216,-417.967272,-418.009411,28.113,-1669.6037836651,-1679.9526620931,-1689.435578101,-1554.1935834031 -gdb_123734,c1nc([nH]n1)C2CCC2,4.93927,0.99361,0.95179,3.2816,77.58,-0.2521,0.0079,0.26,1275.3594,0.151387,-398.148517,-398.14092,-398.139976,-398.182037,28.338,-1765.7130621051,-1776.9435906781,-1787.019502691,-1643.509449409 -gdb_123735,c1nc(on1)C2CCC2,4.95868,1.02686,0.9829,2.1073,74.36,-0.2793,-0.0245,0.2547,1232.4813,0.13824,-418.003754,-417.996318,-417.995374,-418.036911,27.381,-1687.1439152331,-1697.586920011,-1707.0698360191,-1571.450080903 -gdb_123736,c1c[nH]nc1C2CCC2,4.8556,0.9661,0.92306,1.9509,82.06,-0.236,0.0267,0.2626,1321.5311,0.162625,-382.084728,-382.076987,-382.076042,-382.117762,29.742,-1874.289061848,-1886.318409378,-1896.986689887,-1745.4031058111 -gdb_123737,c1[nH]nc(n1)C2CCC2,4.94103,0.99923,0.95639,2.4202,77.59,-0.2507,0.0088,0.2596,1273.1632,0.151257,-398.14816,-398.140539,-398.139595,-398.182503,28.389,-1765.4890413921,-1776.704509749,-1786.780421762,-1643.8018686031 -gdb_123738,c1c(n[nH]n1)C2CCC2,4.96373,0.96465,0.92568,0.5569,77.69,-0.2536,-0.0001,0.2535,1299.3426,0.151268,-398.12658,-398.119007,-398.118063,-398.159712,28.4,-1751.947397172,-1763.1929859611,-1773.268897974,-1629.5003109841 -gdb_123739,C1CC(C1)c2n[nH]nn2,5.03041,1.00359,0.96389,1.8368,74.03,-0.2776,-0.0238,0.2538,1246.6733,0.139162,-414.16811,-414.160698,-414.159754,-414.201107,27.38,-1629.4036745981,-1639.8611120831,-1649.3440280911,-1513.249248662 -gdb_123740,c1conc1C2CCC2,4.9079,0.9636,0.92291,2.8898,77.98,-0.2602,-0.0069,0.2534,1303.5414,0.149559,-401.93576,-401.928209,-401.927265,-401.968651,28.643,-1793.0812396311,-1804.341261127,-1814.41717314,-1670.8431139401 -gdb_123741,c1nc(no1)C2CCC2,4.91747,1.03405,0.9295,0.9907,73.43,-0.2834,-0.0218,0.2616,1254.8989,0.138105,-418.000654,-417.99321,-417.992266,-418.033874,27.444,-1685.198637333,-1695.636622039,-1705.119538047,-1569.5443360701 -gdb_123742,c1c(non1)C2CCC2,4.94982,0.96327,0.92415,3.9873,74.05,-0.2905,-0.0412,0.2494,1284.0964,0.137508,-417.960072,-417.952633,-417.951688,-417.993015,27.701,-1659.7330670951,-1670.174189346,-1679.656477845,-1543.9049458391 -gdb_123743,C1CC(C1)c2nnon2,5.01481,1.01392,0.93028,3.0933,70.35,-0.3034,-0.0675,0.2359,1243.8615,0.125045,-434.00479,-433.997347,-433.996403,-434.038301,27.091,-1539.1898432131,-1548.739275175,-1557.629195178,-1430.0955210361 -gdb_123744,c1cnn(c1)C2CCC2,4.87854,1.01676,0.97088,2.3586,82.35,-0.2365,0.0238,0.2603,1275.4294,0.162527,-382.081662,-382.074073,-382.073129,-382.114609,29.129,-1872.365119254,-1884.4898481521,-1895.15875617,-1743.424569934 -gdb_123745,c1cn(nn1)C2CCC2,5.03087,1.01108,0.97172,4.7391,78.06,-0.2545,0.0021,0.2566,1254.5041,0.150474,-398.11874,-398.111283,-398.110338,-398.151543,28.174,-1747.027726612,-1758.3461064451,-1768.421390949,-1624.374189963 -gdb_123746,c1ncn(n1)C2CCC2,5.00031,1.01585,0.97487,3.4927,77.29,-0.257,0.0088,0.2658,1251.6045,0.151228,-398.143329,-398.135868,-398.134924,-398.176582,27.839,-1762.457545413,-1773.7734152101,-1783.849327223,-1640.086387814 -gdb_123747,c1nncn1C2CCC2,5.00158,0.99648,0.95721,6.2623,76.68,-0.2468,0.018,0.2648,1263.6678,0.150669,-398.131635,-398.124129,-398.123185,-398.164639,28.173,-1755.1194551671,-1766.407087059,-1776.482999072,-1632.5920478271 -gdb_123748,c1nnnn1C2CCC2,5.10701,1.00989,0.97357,6.1841,73.47,-0.2789,-0.0129,0.2659,1234.1224,0.138474,-414.159862,-414.152489,-414.151545,-414.192857,27.21,-1624.227980366,-1634.7098907021,-1644.19280671,-1508.072299412 -gdb_123749,c1cnn(n1)C2CCC2,4.9384,1.056,1.00879,0.6334,78.77,-0.2532,-0.0009,0.2523,1225.3611,0.151111,-398.127197,-398.119788,-398.118843,-398.160057,27.857,-1752.334570225,-1763.6830704901,-1773.758354994,-1629.7168015891 -gdb_123750,c1nnn(n1)C2CCC2,5.05227,1.05419,1.01205,2.9176,74.26,-0.2844,-0.0235,0.2609,1204.2402,0.138993,-414.165942,-414.158616,-414.157672,-414.199034,26.931,-1628.043235086,-1638.554638345,-1648.037554353,-1511.948422505 -gdb_123751,C1CC(C1)n2nnnn2,5.16694,1.04692,1.01008,5.2289,70.36,-0.3136,-0.0438,0.2698,1187.6614,0.126234,-430.187787,-430.18055,-430.179605,-430.220652,26.284,-1493.146997847,-1502.825069154,-1511.714361648,-1383.28711469 -gdb_123752,C1CC(N1)C1=NC=NO1,5.06142,1.04713,0.99918,2.8253,70.7,-0.2439,-0.0284,0.2155,1199.0316,0.126988,-434.04041,-434.033111,-434.032167,-434.073424,26.55,-1561.541713793,-1571.1815070511,-1580.071427054,-1452.135519643 -gdb_123753,C1CC(N1)C1=NOC=N1,4.98979,1.06472,0.94154,1.5846,69.67,-0.2345,-0.023,0.2115,1218.6808,0.126846,-434.037997,-434.030699,-434.029755,-434.070898,26.63,-1560.027534576,-1569.6679553431,-1578.5578753461,-1450.550431909 -gdb_123754,C1CC(N1)C1=NON=N1,5.05692,1.05302,0.9414,3.6055,66.5,-0.2474,-0.0685,0.1789,1204.8189,0.113785,-450.041757,-450.034452,-450.033507,-450.074952,26.285,-1413.782797072,-1422.529645023,-1430.825941512,-1310.867556018 -gdb_123755,C1CC(O1)C1=CC=NN1,4.71106,1.09209,0.98049,3.321,74.62,-0.2334,0.0174,0.2508,1205.9274,0.139111,-418.007134,-417.999638,-417.998694,-418.040208,27.68,-1689.2648956531,-1699.670249891,-1709.153165899,-1573.518978076 -gdb_123756,C1CC(O1)C1=CC=NO1,4.73352,1.09283,1.02262,3.0472,71.63,-0.2551,-0.0238,0.2313,1174.0539,0.125757,-437.856163,-437.848764,-437.84782,-437.889316,26.781,-1606.8001729091,-1616.3778427761,-1625.267762779,-1497.8413926761 -gdb_123757,C1CC(O1)C1=CN=NN1,4.91901,1.04352,0.95541,5.2834,70.81,-0.2515,-0.0064,0.2452,1212.3622,0.126683,-434.039395,-434.031922,-434.030978,-434.072806,26.866,-1560.9047921581,-1570.43539885,-1579.325318853,-1451.747719081 -gdb_123758,C1CC(O1)C1=CN=NO1,4.88395,1.08054,1.01973,4.1266,67.92,-0.2681,-0.0482,0.2199,1156.569,0.113204,-453.897063,-453.889666,-453.888722,-453.930298,26.32,-1483.8611196651,-1492.550864297,-1500.847788295,-1381.3311691371 -gdb_123759,C1CC(O1)C1=CNN=C1,4.86527,1.00766,0.94838,2.9823,74.61,-0.2349,0.0196,0.2544,1250.4983,0.138822,-418.003542,-417.995934,-417.99499,-418.037059,27.904,-1687.0108833251,-1697.345956555,-1706.828872563,-1571.542952235 -gdb_123760,C1CC(O1)C1=CNN=N1,4.86599,1.06637,0.95986,3.3722,70.23,-0.2476,-0.0012,0.2464,1204.1548,0.126689,-434.042193,-434.034756,-434.033811,-434.075494,26.907,-1562.6605623401,-1572.213759356,-1581.10305185,-1453.434463273 -gdb_123761,C1CC(O1)C1=CON=C1,4.79885,1.03957,0.93331,3.5676,69.98,-0.2534,-0.0121,0.2413,1228.1483,0.125729,-437.853226,-437.84582,-437.844875,-437.886426,26.807,-1604.9571789761,-1614.53045628,-1623.419748774,-1496.027891666 -gdb_123762,C1CC(O1)C1=CON=N1,4.82186,1.06903,0.95667,3.5025,66.59,-0.2637,-0.0403,0.2235,1189.184,0.113108,-453.896649,-453.889262,-453.888317,-453.92991,26.372,-1483.6013309391,-1492.297350661,-1500.59364715,-1381.087695645 -gdb_123763,C1CC(O1)C1=NC=NO1,4.82454,1.11924,1.05209,2.4934,66.59,-0.2686,-0.0381,0.2305,1134.2498,0.11419,-453.919573,-453.912262,-453.911318,-453.953096,25.669,-1497.9863472551,-1506.730057661,-1515.026981659,-1395.637119319 -gdb_123764,C1CC(O1)C1=NNC=C1,4.85235,1.03836,0.96728,2.4961,74.61,-0.2368,0.0188,0.2556,1231.6553,0.138743,-418.006022,-417.998444,-417.997499,-418.039274,27.992,-1688.567105645,-1698.921004145,-1708.403292644,-1572.93288467 -gdb_123765,C1CC(O1)C1=NNC=N1,4.84411,1.08183,1.0101,3.3054,70,-0.2415,-0.0013,0.2402,1181.0106,0.127421,-434.066486,-434.05908,-434.058136,-434.099974,26.599,-1577.904638477,-1587.477288272,-1596.367208275,-1468.795883593 -gdb_123766,C1CC(O1)C1=NNN=C1,4.90062,1.05564,0.96904,1.7745,70.12,-0.2508,-0.0066,0.2441,1203.5475,0.127381,-434.047164,-434.039755,-434.038811,-434.080448,26.653,-1565.7799095791,-1575.350676847,-1584.24059685,-1456.543142859 -gdb_123767,C1CC(O1)C1=NOC=C1,4.87109,1.04315,0.96875,2.8574,70.35,-0.2573,-0.0146,0.2427,1210.3466,0.125525,-437.855694,-437.848242,-437.847298,-437.889177,26.959,-1606.5058711881,-1616.050283078,-1624.9402030811,-1497.754168925 -gdb_123768,C1CC(O1)C1=NOC=N1,4.72898,1.11881,1.00793,1.0673,65.7,-0.2584,-0.0321,0.2263,1153.0255,0.114132,-453.917306,-453.910002,-453.909058,-453.950879,25.712,-1496.563784352,-1505.311887321,-1513.608811319,-1394.2459318661 -gdb_123769,C1CC(O1)C1=NON=C1,4.8679,1.05678,0.96958,3.9507,66.4,-0.2712,-0.0479,0.2233,1186.8155,0.113518,-453.879444,-453.872134,-453.87119,-453.912747,26.009,-1472.805038594,-1481.549376509,-1489.846300507,-1370.317758678 -gdb_123770,C1CC(O1)C1=NON=N1,4.87331,1.09076,1.00159,3.341,62.69,-0.2722,-0.0772,0.195,1146.8424,0.101098,-469.920471,-469.913199,-469.912255,-469.953994,25.385,-1349.9456789931,-1357.824681997,-1365.52860999,-1253.973825024 -gdb_123771,c1cnn2c1CC23CC3,4.06799,1.42143,1.15973,2.8546,80.35,-0.2294,0.033,0.2623,1057.717,0.138362,-380.838434,-380.831355,-380.83041,-380.870178,27.749,-1720.0799801161,-1730.7476331161,-1740.229921615,-1603.7554992411 -gdb_123772,c1c2n(nn1)C3(C2)CC3,4.17012,1.4093,1.15962,5.2422,76.24,-0.2496,0.0095,0.2591,1039.455,0.126246,-396.872599,-396.86568,-396.864736,-396.904093,26.83,-1592.914653757,-1602.7935279441,-1611.683447947,-1482.8106695991 -gdb_123773,c1nc2n(n1)C3(C2)CC3,4.20688,1.41742,1.16813,3.8353,75.31,-0.2476,0.0201,0.2677,1034.6243,0.126802,-396.896436,-396.889493,-396.888548,-396.928202,26.628,-1607.87258579,-1617.7363997611,-1626.625692255,-1497.9392840801 -gdb_123774,c1cnn2c1C3(C2)CC3,4.32444,1.32557,1.1121,3.1689,80.63,-0.2267,0.032,0.2587,1090.7426,0.138686,-380.836777,-380.829669,-380.828725,-380.868615,27.603,-1719.040197703,-1729.6896529421,-1739.17256895,-1602.774702674 -gdb_123775,c1nc2n(n1)CC23CC3,4.34848,1.36153,1.13878,3.8461,75.77,-0.2457,0.0197,0.2655,1055.7832,0.127198,-396.895746,-396.888752,-396.887808,-396.927698,26.449,-1607.43960458,-1617.2714155921,-1626.161335595,-1497.6230195441 -gdb_123776,c1c2n(nn1)CC23CC3,4.42611,1.31715,1.11268,5.4887,76.53,-0.244,0.0095,0.2535,1071.3821,0.126583,-396.871076,-396.864148,-396.863204,-396.902602,26.709,-1591.95895755,-1601.832184156,-1610.722104159,-1481.8750536801 -gdb_123777,c1c(nncn1)C2CC2,4.50077,1.16009,0.99469,3.1762,78.34,-0.2334,-0.0681,0.1653,1172.4374,0.126392,-396.925413,-396.918207,-396.917263,-396.957612,27.166,-1626.055914083,-1635.7546931871,-1644.64461319,-1516.39432377 -gdb_123778,c1c(ncnn1)C2CC2,4.55631,1.14932,0.98916,3.8788,78.5,-0.2338,-0.0637,0.1701,1175.4766,0.126511,-396.927359,-396.920163,-396.919219,-396.959559,27.11,-1627.2770465971,-1636.9821007911,-1645.872020794,-1517.6160837931 -gdb_123779,c1c(nnnn1)C2CC2,4.63823,1.15116,0.99431,5.8016,74.86,-0.2515,-0.0832,0.1683,1154.3532,0.112792,-412.921339,-412.91401,-412.913066,-412.95379,27.051,-1474.895271073,-1483.6276863171,-1491.9246103151,-1371.7691869951 -gdb_123780,c1cnnc(n1)C2CC2,4.471,1.21054,1.02927,1.7766,79.27,-0.2316,-0.0674,0.1643,1145.9895,0.126407,-396.929923,-396.922743,-396.921799,-396.962095,27.114,-1628.885979673,-1638.6010740111,-1647.490994014,-1519.207446617 -gdb_123781,c1nc(nnn1)C2CC2,4.62039,1.20979,1.03613,3.2744,75.08,-0.2485,-0.0845,0.164,1121.0006,0.113895,-412.956821,-412.949628,-412.948684,-412.989059,26.545,-1497.160545411,-1505.9783018791,-1514.2752258771,-1393.900801916 -gdb_123782,c1[nH]c(=NC2CC2)on1,4.51411,1.13765,0.97949,3.3343,73.53,-0.2085,-0.0001,0.2083,1184.8903,0.125155,-434.030538,-434.02274,-434.021796,-434.06335,29.147,-1555.346944945,-1564.673611212,-1573.563531215,-1445.813993977 -gdb_123783,C1CC1N=c2[nH]nn[nH]2,5.47879,0.96825,0.86566,1.019,73.37,-0.2135,-0.0208,0.1927,1298.2513,0.125167,-430.193614,-430.18548,-430.184536,-430.227644,29.555,-1496.80349279,-1505.918688524,-1514.808608527,-1387.674657618 -gdb_123784,c1noc(=NC2CC2)o1,4.62162,1.14079,0.98673,1.119,69.09,-0.2335,-0.0165,0.2171,1164.4635,0.112782,-453.900446,-453.892989,-453.892045,-453.933092,27.555,-1485.983982612,-1494.636076704,-1502.933000702,-1383.084429283 -gdb_123785,C1CC1N=c2onno2,6.23826,0.88353,0.82452,1.6601,68.54,-0.2517,-0.0678,0.1839,1342.6634,0.099517,-469.909998,-469.902467,-469.901523,-469.943072,27.149,-1343.373777236,-1351.090255409,-1358.7941834021,-1247.120171726 -gdb_123786,c1cn[nH]c1NC2CC2,5.2198,0.97031,0.84756,3.8284,79.21,-0.1943,0.0465,0.2407,1346.8384,0.150404,-398.125129,-398.117117,-398.116173,-398.158371,30.512,-1751.0368816131,-1762.0069939511,-1772.082905964,-1628.658821415 -gdb_123787,c1cnoc1NC2CC2,5.26947,0.99033,0.86643,3.8594,76.7,-0.2075,0.017,0.2245,1314.099,0.137099,-417.981535,-417.973633,-417.972689,-418.014947,29.587,-1673.2012927621,-1683.3518783461,-1692.834794354,-1557.6674732271 -gdb_123788,c1c([nH]nn1)NC2CC2,5.42218,0.93374,0.83224,5.7092,75.08,-0.2136,0.0167,0.2303,1349.3922,0.138144,-414.159898,-414.152004,-414.15106,-414.193123,29.601,-1624.25057069,-1634.405548837,-1643.888464845,-1508.2392168061 -gdb_123789,c1c(onn1)NC2CC2,5.47858,0.96874,0.85705,5.2713,73.71,-0.2221,-0.0116,0.2105,1304.8568,0.124196,-434.025159,-434.017113,-434.016169,-434.058661,29.59,-1551.971574034,-1561.142618069,-1570.032538072,-1442.871604276 -gdb_123790,c1c(cn[nH]1)NC2CC2,5.00552,0.94341,0.8476,2.659,78.59,-0.1838,0.0315,0.2153,1357.8376,0.149819,-398.116637,-398.108358,-398.107413,-398.150452,31.136,-1745.7080751851,-1756.5106426201,-1766.585927124,-1623.689577644 -gdb_123791,c1c(nn[nH]1)NC2CC2,5.50803,0.93356,0.82632,4.0175,75.16,-0.2035,0.0069,0.2104,1354.9697,0.138301,-414.16326,-414.155434,-414.15449,-414.196458,29.45,-1626.360255948,-1636.5579047071,-1646.040820715,-1510.331959321 -gdb_123792,c1c(con1)NC2CC2,5.10189,0.93746,0.84013,4.2525,74.52,-0.2044,-0.0005,0.2039,1346.5845,0.136674,-417.968408,-417.96031,-417.959366,-418.002178,29.998,-1664.9639821191,-1674.9915759391,-1684.474491947,-1549.6548108061 -gdb_123793,c1c(nno1)NC2CC2,5.48995,0.93315,0.82727,4.4066,71.44,-0.2208,-0.031,0.1898,1337.6888,0.124889,-434.017406,-434.009695,-434.008751,-434.05058,28.677,-1547.106496757,-1556.4877563071,-1565.37767631,-1437.8007040471 -gdb_123794,c1nc([nH]n1)NC2CC2,5.36445,0.98728,0.86455,4.1995,74.42,-0.2153,0.0358,0.2511,1308.8072,0.139182,-414.195148,-414.187356,-414.186411,-414.22816,29.185,-1646.37026294,-1656.5892470051,-1666.071535504,-1530.225249639 -gdb_123795,c1nc(on1)NC2CC2,5.37721,1.01046,0.88694,3.3538,71.6,-0.234,0.0069,0.241,1273.6761,0.126008,-434.052796,-434.045119,-434.044175,-434.085971,28.223,-1569.314040267,-1578.716635123,-1587.606555126,-1460.008875066 -gdb_123796,c1c[nH]nc1NC2CC2,5.36138,0.93776,0.82495,1.4416,79.1,-0.1919,0.0344,0.2262,1375.8281,0.150304,-398.127874,-398.119844,-398.1189,-398.161189,30.596,-1752.759393818,-1763.718210994,-1773.794123007,-1630.427141777 -gdb_123797,c1[nH]nc(n1)NC2CC2,5.48303,0.96403,0.85275,1.6335,74.82,-0.2048,0.0213,0.2261,1330.4087,0.138987,-414.19401,-414.18619,-414.185246,-414.227126,29.309,-1645.656157698,-1655.857571511,-1665.340487519,-1529.576405333 -gdb_123798,c1c(n[nH]n1)NC2CC2,5.44205,0.94433,0.83288,1.4692,74.87,-0.2079,0.0071,0.215,1345.9694,0.138899,-414.169319,-414.161471,-414.160527,-414.202574,29.301,-1630.162332979,-1640.34617654,-1649.829092548,-1514.1698043651 -gdb_123799,C1CC1Nc2n[nH]nn2,5.5671,0.97156,0.85952,2.1094,71.3,-0.2241,-0.0164,0.2077,1301.7379,0.126781,-430.211384,-430.203686,-430.202742,-430.244629,28.292,-1507.95432772,-1517.343117378,-1526.233037381,-1398.332897983 -gdb_123800,c1conc1NC2CC2,5.40168,0.93682,0.82496,3.2957,75.15,-0.2196,0.0041,0.2237,1356.5318,0.137384,-417.979963,-417.972182,-417.971237,-418.013166,29.317,-1672.214848614,-1682.441362787,-1691.923651286,-1556.549879698 -gdb_123801,c1nc(no1)NC2CC2,5.51734,0.96326,0.85472,1.6966,70.98,-0.2312,-0.0095,0.2217,1311.8284,0.125957,-434.048382,-434.040735,-434.039791,-434.081478,28.238,-1566.544215541,-1575.965635667,-1584.85555567,-1457.189477129 -gdb_123802,c1c(non1)NC2CC2,5.39447,0.94556,0.83221,4.8254,71.36,-0.2363,-0.0313,0.2051,1328.8139,0.12529,-434.003672,-433.996007,-433.995063,-434.036831,28.423,-1538.488288151,-1547.8984131151,-1556.788333118,-1429.173082806 -gdb_123803,C1CC1Nc2nnon2,5.62154,0.95564,0.85147,3.9931,67.87,-0.2491,-0.057,0.1921,1297.3269,0.112953,-450.050648,-450.043032,-450.042088,-450.083804,27.791,-1419.361979591,-1427.913672243,-1436.210596241,-1316.422265686 -gdb_123804,c1cn[nH]c1OC2CC2,3.90788,1.13631,1.08552,2.5761,73.22,-0.2318,0.0263,0.2581,1159.8242,0.137524,-417.992596,-417.984793,-417.983848,-418.026142,29.255,-1680.1421698111,-1690.3548787861,-1699.837167285,-1564.692436482 -gdb_123805,c1cnoc1OC2CC2,5.35441,1.01226,0.90436,2.3782,72.15,-0.2286,0.0076,0.2361,1267.7671,0.12435,-437.853532,-437.845869,-437.844925,-437.886981,28.319,-1605.1491967301,-1614.561204221,-1623.451124224,-1496.376159161 -gdb_123806,c1c(onn1)OC2CC2,5.62225,0.98526,0.88905,4.0389,69.29,-0.2437,-0.0242,0.2196,1263.7455,0.111325,-453.895015,-453.887174,-453.88623,-453.928577,28.362,-1482.5759812331,-1490.987111869,-1499.284035867,-1380.2512261481 -gdb_123807,c1c(cn[nH]1)OC2CC2,5.3257,0.96463,0.85656,1.1689,74.62,-0.2091,0.0243,0.2333,1325.0417,0.137564,-417.992836,-417.985025,-417.984081,-418.026117,29.425,-1680.2927719711,-1690.500460874,-1699.983376882,-1564.676748757 -gdb_123808,c1c(nn[nH]1)OC2CC2,5.50657,0.97812,0.8823,2.8162,71.48,-0.2233,-0.0009,0.2224,1289.4661,0.12545,-434.035232,-434.027586,-434.026641,-434.068544,28.36,-1558.2924721911,-1567.714519826,-1576.60381232,-1449.073275723 -gdb_123809,c1c(con1)OC2CC2,5.38483,0.95908,0.85478,3.7538,70.56,-0.2331,-0.0087,0.2244,1310.5682,0.124431,-437.842802,-437.835219,-437.834275,-437.875863,28.262,-1598.4160251601,-1607.878233371,-1616.768153374,-1489.399514099 -gdb_123810,c1c(nno1)OC2CC2,5.47968,0.97691,0.88336,2.9235,67.9,-0.2414,-0.0401,0.2013,1271.7285,0.111902,-453.887658,-453.880084,-453.87914,-453.921173,27.653,-1477.9593975201,-1486.5380730591,-1494.8349970571,-1375.605149512 -gdb_123811,c1nc(on1)OC2CC2,5.51979,1.03132,0.92377,2.4681,67.22,-0.2617,-0.0062,0.2556,1230.1442,0.113154,-453.92018,-453.912753,-453.911808,-453.953335,26.955,-1498.3672452181,-1507.03816458,-1515.334461069,-1395.78709397 -gdb_123812,c1c[nH]nc1OC2CC2,5.38688,0.97957,0.87837,1.8586,74.96,-0.2145,0.0297,0.2442,1312.7521,0.137422,-418.002198,-417.994346,-417.993402,-418.035422,29.592,-1686.1675112291,-1696.349472263,-1705.832388271,-1570.515720002 -gdb_123813,c1[nH]nc(n1)OC2CC2,5.53455,1.00001,0.89881,2.9716,70.53,-0.2323,0.0127,0.245,1272.426,0.126259,-434.065976,-434.058412,-434.057468,-434.098969,28.049,-1577.584608887,-1587.05811226,-1595.948032263,-1468.165237048 -gdb_123814,c1c(n[nH]n1)OC2CC2,5.57671,0.97386,0.87849,1.3408,70.79,-0.2313,0.0011,0.2324,1291.6241,0.126038,-434.04208,-434.034424,-434.03348,-434.075259,28.241,-1562.589653823,-1572.005426368,-1580.895346371,-1453.286998658 -gdb_123815,C1CC1Oc2n[nH]nn2,5.64865,0.99938,0.90284,0.5968,67.07,-0.253,-0.0262,0.2268,1249.9916,0.114098,-450.082479,-450.075059,-450.074115,-450.115565,26.98,-1439.33621857,-1448.0109029861,-1456.3078269841,-1336.352579035 -gdb_123816,c1conc1OC2CC2,5.46338,0.97629,0.87645,1.6718,71.26,-0.2476,-0.0015,0.2461,1297.5654,0.124551,-437.853115,-437.845559,-437.844614,-437.886109,28.233,-1604.887525477,-1614.366676431,-1623.255968925,-1495.828971313 -gdb_123817,c1nc(no1)OC2CC2,5.61948,0.99514,0.8958,0.4826,66.85,-0.2625,-0.0199,0.2425,1258.656,0.113253,-453.918355,-453.911,-453.910056,-453.951223,26.903,-1497.2220412931,-1505.938141303,-1514.235065301,-1394.4617949621 -gdb_123818,c1c(non1)OC2CC2,5.61469,0.96693,0.8726,3.4069,67.48,-0.2647,-0.0383,0.2264,1282.479,0.112411,-453.875422,-453.867976,-453.867032,-453.908423,27.328,-1470.2811973961,-1478.9401940871,-1487.2371180851,-1367.604409762 -gdb_123819,C1CC1Oc2nnon2,5.71066,0.98759,0.89222,3.5193,63.8,-0.2811,-0.0677,0.2134,1244.6273,0.100164,-469.919155,-469.911817,-469.910873,-469.952116,26.517,-1349.119877149,-1356.957464559,-1364.661392552,-1252.795363122 -gdb_123820,C1Cc2c(nn[nH]2)C=C1,3.65417,1.58422,1.13397,4.8565,77.31,-0.2138,-0.0145,0.1993,1021.7743,0.12862,-396.950594,-396.943973,-396.943028,-396.981549,26.314,-1641.8572182121,-1651.9230900811,-1660.812382575,-1531.415006703 -gdb_123821,C1Cc2c(nno2)C=C1,3.64325,1.59855,1.13961,4.3646,74.03,-0.2256,-0.0389,0.1867,1003.9696,0.11463,-416.808513,-416.801815,-416.80087,-416.839553,26.218,-1564.9710504781,-1574.10005141,-1582.396347899,-1461.3197413671 -gdb_123822,c1c2c([nH]n1)CCC=C2,3.6347,1.54646,1.11443,2.6323,81.32,-0.2006,-0.0034,0.1973,1051.6565,0.140866,-380.914198,-380.907431,-380.906487,-380.945225,27.237,-1767.622571992,-1778.4860078,-1787.968923808,-1650.8481671641 -gdb_123823,c1c2c(on1)CCC=C2,3.64865,1.56199,1.12235,3.2973,77.07,-0.2165,-0.0232,0.1933,1032.0668,0.12752,-400.765472,-400.758845,-400.757901,-400.796475,26.321,-1686.566606953,-1696.6293412771,-1705.51926128,-1576.5147060421 -gdb_123824,C1CNCc2c1onn2,3.49176,1.54754,1.11694,3.8048,70.17,-0.2429,-0.0342,0.2087,1031.1397,0.127501,-434.051064,-434.044204,-434.04326,-434.082383,26.834,-1568.227194679,-1578.142464388,-1587.032384391,-1457.7573727741 -gdb_123825,c1c2c([nH]n1)CCOC2,3.57887,1.50685,1.10018,2.3009,73.77,-0.2292,0.0224,0.2516,1055.9054,0.140667,-418.032836,-418.025948,-418.025003,-418.064136,27.146,-1705.393131971,-1716.1800116811,-1725.6623001801,-1588.5340134281 -gdb_123826,c1c2c(on1)CCOC2,3.59503,1.52185,1.10954,2.5002,70.22,-0.248,-0.0101,0.2379,1035.3586,0.127429,-437.884834,-437.878131,-437.877186,-437.916041,26.136,-1624.7914834481,-1634.805899579,-1643.695192073,-1514.6115707011 -gdb_123827,C1COCc2c1[nH]nn2,3.59575,1.54729,1.1233,4.4731,70.06,-0.2452,-0.0016,0.2436,1023.6576,0.128428,-434.069578,-434.062856,-434.061912,-434.100764,26.212,-1579.8448963051,-1589.8467622561,-1598.7366822591,-1469.2916157031 -gdb_123828,C1COCc2c1onn2,3.5898,1.56172,1.13023,3.563,66.92,-0.2613,-0.0388,0.2224,1005.0279,0.114668,-453.927003,-453.920288,-453.919343,-453.958202,25.884,-1502.6487391251,-1511.7664448951,-1520.0627413841,-1398.8411802731 -gdb_123829,c1c2c([nH]n1)COCC2,3.57249,1.50772,1.09997,1.6117,73.71,-0.2294,0.0217,0.2511,1056.32,0.140569,-418.031337,-418.024432,-418.023488,-418.062646,27.195,-1704.4524959801,-1715.228708037,-1724.711624045,-1587.599025018 -gdb_123830,C1COCc2c1nn[nH]2,3.59595,1.54507,1.12197,3.6199,70.08,-0.2451,-0.002,0.2431,1024.3426,0.128339,-434.068631,-434.061895,-434.060951,-434.099829,26.257,-1579.2506452821,-1589.243726107,-1598.13364611,-1468.7048947881 -gdb_123831,c1c2c(on1)COCC2,3.58534,1.52481,1.11024,2.9093,70.15,-0.2482,-0.0107,0.2375,1035.456,0.127347,-437.883376,-437.876666,-437.875722,-437.914576,26.174,-1623.8765753261,-1633.8865988941,-1642.7765188971,-1513.6922700161 -gdb_123832,C1COCc2c1nno2,3.58369,1.56087,1.12915,3.3024,67.02,-0.2604,-0.0393,0.221,1005.8032,0.114502,-453.926601,-453.919845,-453.918901,-453.957807,26.034,-1502.3964805071,-1511.4884584081,-1519.7853824061,-1398.5933142181 -gdb_123833,c1c2c([nH]n1)C=CCC2,3.62995,1.54809,1.11547,2.4199,82.31,-0.2038,-0.0196,0.1843,1051.1302,0.140836,-380.914078,-380.907306,-380.906361,-380.945097,27.271,-1767.547270912,-1778.407569175,-1787.889857674,-1650.767846012 -gdb_123834,C1Cc2c([nH]nn2)C=C1,3.64967,1.58762,1.13649,4.4403,78.11,-0.2171,-0.0326,0.1845,1020.0859,0.128582,-396.951131,-396.944508,-396.943564,-396.982078,26.351,-1642.194190545,-1652.258807396,-1661.148727399,-1531.7469589641 -gdb_123835,c1c2c(on1)C=CCC2,3.64328,1.56391,1.12335,3.8327,78.36,-0.2194,-0.0404,0.179,1031.7785,0.127624,-400.765479,-400.758876,-400.757932,-400.796449,26.238,-1686.5709995161,-1696.648794056,-1705.538714059,-1576.498390808 -gdb_123836,C1Cc2c(onn2)C=C1,3.63941,1.60388,1.14236,4.7175,74.73,-0.2321,-0.0572,0.1749,1002.263,0.114904,-416.808462,-416.801849,-416.800904,-416.83944,25.948,-1564.9390475191,-1574.121386716,-1582.4176832051,-1461.2488328501 -gdb_123837,c1cnn2c1CCC=C2,3.66932,1.62901,1.1626,2.592,82.34,-0.2171,-0.0132,0.2039,1022.8623,0.140524,-380.914545,-380.90789,-380.906946,-380.945509,26.779,-1767.840317615,-1778.7740344311,-1788.256950439,-1651.0263797201 -gdb_123838,c1c2c(cnn1)CCC2,3.74416,1.49725,1.09878,4.9035,80,-0.2235,-0.0356,0.1879,1066.9527,0.140014,-380.911307,-380.904611,-380.903667,-380.942421,26.512,-1765.808443473,-1776.71643242,-1786.199348428,-1649.0886319281 -gdb_123839,c1c2n(nn1)C=CCC2,3.74781,1.62331,1.16723,4.9939,77.61,-0.2422,-0.0316,0.2106,1001.7724,0.128468,-396.949649,-396.943124,-396.942179,-396.980562,25.826,-1641.264222207,-1651.39033494,-1660.279627434,-1530.7956553201 -gdb_123840,c1c2c(n[nH]1)C=CCC2,3.59797,1.56653,1.12235,2.2736,81.95,-0.2071,-0.0043,0.2028,1047.608,0.14072,-380.915488,-380.90871,-380.907766,-380.946469,27.427,-1768.432058602,-1779.288591811,-1788.771507819,-1651.62878836 -gdb_123841,c1c2c(n[nH]1)COCC2,3.54588,1.52829,1.10877,2.9438,73.76,-0.2341,0.0193,0.2533,1051.2103,0.140444,-418.033227,-418.026343,-418.025399,-418.064478,27.321,-1705.63848799,-1716.427877736,-1725.910793744,-1588.7486215061 -gdb_123842,c1c2c(no1)C=CCC2,3.61117,1.56246,1.12155,3.7231,77.42,-0.2382,-0.0293,0.2089,1032.4704,0.127751,-400.766136,-400.759575,-400.758631,-400.797042,26.249,-1686.9832729291,-1697.087422847,-1705.97734285,-1576.870503645 -gdb_123843,c1c2c(no1)COCC2,3.5659,1.52234,1.10768,3.1614,69.77,-0.2542,-0.0134,0.2408,1036.1526,0.127354,-437.88328,-437.876593,-437.875649,-437.914451,26.239,-1623.8163344621,-1633.8407907371,-1642.7307107401,-1513.613831391 -gdb_123844,c1nc2n(n1)C=CCC2,3.71191,1.66853,1.18533,3.2055,76.66,-0.2324,-0.0264,0.206,991.2068,0.129062,-396.977183,-396.970684,-396.96974,-397.008087,25.618,-1658.542055013,-1668.68448298,-1677.574402983,-1548.067840545 -gdb_123845,c1c2c(n[nH]1)CCC=C2,3.59924,1.56759,1.12367,1.6975,82.12,-0.2029,0.0001,0.2029,1046.5147,0.14064,-380.916414,-380.909627,-380.908683,-380.947398,27.495,-1769.013131936,-1779.864017564,-1789.346933572,-1652.2117442211 -gdb_123846,c1c2c(n[nH]1)CCOC2,3.55209,1.52521,1.10772,2.2608,73.8,-0.2345,0.0194,0.2539,1051.4851,0.14044,-418.03354,-418.026651,-418.025707,-418.064806,27.324,-1705.834898307,-1716.6211505081,-1726.104066516,-1588.954444458 -gdb_123847,C1Cc2c(n[nH]n2)C=C1,3.62629,1.60895,1.14521,0.949,77.49,-0.2203,-0.0191,0.2011,1015.221,0.129121,-396.958684,-396.952072,-396.951128,-396.989593,26.273,-1646.933766022,-1657.005285472,-1665.895205475,-1536.4626890991 -gdb_123848,C1COCc2c1n[nH]n2,3.57654,1.569,1.13313,0.9256,69.66,-0.2546,-0.0067,0.2479,1017.7209,0.128904,-434.076399,-434.069707,-434.068763,-434.107531,26.12,-1584.125135194,-1594.145826415,-1603.035746418,-1473.537969106 -gdb_123849,c1c2c(no1)CCC=C2,3.61514,1.56263,1.12277,3.1074,77.88,-0.225,-0.0211,0.2039,1031.4781,0.127638,-400.767501,-400.760929,-400.759985,-400.798404,26.341,-1687.839822714,-1697.937070033,-1706.826990036,-1577.725170903 -gdb_123850,c1c2c(no1)CCOC2,3.57138,1.5195,1.10673,2.3851,69.8,-0.2549,-0.0132,0.2417,1036.3501,0.127354,-437.88368,-437.876986,-437.876042,-437.914874,26.239,-1624.0673380621,-1634.087401774,-1642.977321777,-1513.879267698 -gdb_123851,C1Cc2c(non2)C=C1,3.61108,1.60428,1.14157,4.686,73.61,-0.2526,-0.0502,0.2025,1003.2601,0.115523,-416.79353,-416.787081,-416.786137,-416.824383,25.476,-1555.569083131,-1564.854333804,-1573.151257802,-1451.8004298371 -gdb_123852,C1CNCc2c1non2,3.47187,1.54669,1.11524,3.6697,69.32,-0.2467,-0.0414,0.2053,1032.5032,0.127928,-434.033604,-434.026876,-434.025932,-434.064852,26.429,-1557.270887539,-1567.268988436,-1576.158908439,-1446.756512495 -gdb_123853,C1COCc2c1non2,3.56806,1.56297,1.12948,3.4493,66.03,-0.2819,-0.046,0.236,1005.7425,0.115132,-453.90985,-453.903284,-453.90234,-453.940946,25.454,-1491.885077248,-1501.096281859,-1509.393205857,-1388.012884969 -gdb_123854,C1CC2C1N1N=CC=C21,3.93416,1.57257,1.34647,2.98,78.06,-0.2334,0.0243,0.2578,965.4912,0.139942,-380.84066,-380.83416,-380.833216,-380.871721,25.922,-1721.47681515,-1732.507795861,-1741.990711869,-1604.723745628 -gdb_123855,C1CC2C1N1N=CN=C21,3.96976,1.61339,1.38812,3.6877,72.97,-0.2543,0.0091,0.2634,930.6188,0.128451,-396.899562,-396.893218,-396.892274,-396.930542,24.772,-1609.834178924,-1620.073870786,-1628.963790789,-1499.4076551401 -gdb_123856,C1CC2C1N1N=NC=C21,4.14835,1.52957,1.31539,5.3357,74.16,-0.2495,0.0055,0.255,959.4824,0.127707,-396.874302,-396.867887,-396.866943,-396.905351,25.124,-1593.983301584,-1604.178440307,-1613.06836031,-1483.6000759211 -gdb_123857,c1c2c([nH]n1)CCCC2,3.37237,1.48897,1.07781,2.7218,80.78,-0.2206,0.0291,0.2497,1111.8586,0.164682,-382.120342,-382.113215,-382.112271,-382.151777,28.733,-1896.6371673741,-1909.0518054301,-1919.720713448,-1766.7478244461 -gdb_123858,C1CCc2c([nH]nn2)C1,3.38948,1.52692,1.09921,4.6959,77.02,-0.2361,0.0059,0.2419,1079.4359,0.1525,-398.158605,-398.151648,-398.150703,-398.189932,27.782,-1772.0433728971,-1783.6755072301,-1793.750791734,-1648.4636329641 -gdb_123859,c1c2c(on1)CCCC2,3.38612,1.50458,1.08713,3.6376,77.14,-0.2389,-0.0025,0.2365,1090.9012,0.151498,-401.973586,-401.966651,-401.965706,-402.004928,27.7,-1816.8173950651,-1828.4639621051,-1838.539246609,-1693.6072579331 -gdb_123860,C1CCc2c(nno2)C1,3.3856,1.54182,1.10629,4.4925,73.78,-0.2519,-0.0303,0.2216,1060.3265,0.138815,-418.017389,-418.010457,-418.009513,-418.048712,27.396,-1695.700000448,-1706.4592697621,-1715.9421857701,-1578.8553146121 -gdb_123861,c1cnn2c1CCCC2,3.41873,1.5636,1.12143,2.9538,81.45,-0.2247,0.0293,0.2539,1082.4478,0.164566,-382.119497,-382.112465,-382.11152,-382.150939,28.164,-1896.1069222691,-1908.5811736801,-1919.249454189,-1766.2219719041 -gdb_123862,c1c2n(nn1)CCCC2,3.48727,1.55757,1.12557,5.3563,77.08,-0.241,0.0088,0.2498,1061.1125,0.152562,-398.15611,-398.149216,-398.148272,-398.187488,27.214,-1770.477737942,-1782.1494053421,-1792.225317355,-1646.930000968 -gdb_123863,c1nc2n(n1)CCCC2,3.45145,1.60229,1.14478,3.7635,76.51,-0.2468,0.0175,0.2643,1049.3515,0.153254,-398.184662,-398.177816,-398.176872,-398.21599,26.95,-1788.39437491,-1800.0961627421,-1810.172074755,-1664.815262486 -gdb_123864,c1c2c(n[nH]1)CCCC2,3.35003,1.50514,1.08433,1.9234,80.86,-0.2262,0.0261,0.2523,1107.9972,0.16444,-382.120484,-382.113353,-382.112408,-382.151901,28.914,-1896.726273652,-1909.1384016721,-1919.806682181,-1766.8256355621 -gdb_123865,C1CCc2c(n[nH]n2)C1,3.37385,1.54625,1.10792,0.8733,76.64,-0.2453,0.0009,0.2462,1073.9984,0.152968,-398.164995,-398.158061,-398.157117,-398.196291,27.689,-1776.053155407,-1787.699722447,-1797.7756344601,-1652.453962695 -gdb_123866,c1c2c(no1)CCCC2,3.36763,1.49918,1.08309,3.4264,76.72,-0.247,-0.0059,0.2411,1092.8798,0.151389,-401.971647,-401.964706,-401.963762,-402.003011,27.822,-1815.600655114,-1827.2434571,-1837.319369113,-1692.4043231801 -gdb_123867,C1CCc2c(non2)C1,3.36782,1.5393,1.10381,4.4635,72.85,-0.2869,-0.0378,0.2492,1062.2149,0.139229,-417.999508,-417.992689,-417.991745,-418.030801,27.014,-1684.479512019,-1695.30968985,-1704.792605858,-1567.6160009131 -gdb_123868,c1cn[nH]c1N2CCC2,5.02126,1.07785,0.91661,3.929,79.82,-0.1914,0.0427,0.234,1257.7556,0.150829,-398.124145,-398.116336,-398.115392,-398.157198,29.126,-1750.419412757,-1761.5169094221,-1771.592821435,-1627.922753358 -gdb_123869,c1cnoc1N2CCC2,5.09317,1.09504,0.92725,4.2797,77.57,-0.2032,0.0158,0.219,1233.0432,0.137846,-417.982314,-417.974708,-417.973764,-418.015184,27.998,-1673.690122273,-1684.0264505211,-1693.509366529,-1557.81619286 -gdb_123870,c1c([nH]nn1)N2CCC2,5.15232,1.07041,0.915,6.1053,76.2,-0.2069,0.018,0.225,1239.5506,0.138691,-414.160062,-414.152413,-414.151469,-414.193058,28.118,-1624.353482166,-1634.6622000181,-1644.145116026,-1508.198428721 -gdb_123871,c1c(onn1)N2CCC2,5.25738,1.07576,0.91572,5.7836,74.79,-0.2171,-0.0116,0.2055,1223.7695,0.124905,-434.025998,-434.018205,-434.017261,-434.059077,28.025,-1552.498054085,-1561.8278578971,-1570.7177779,-1443.13264802 -gdb_123872,c1c(cn[nH]1)N2CCC2,5.03077,1.05223,0.89806,2.6379,79.4,-0.1844,0.0311,0.2155,1274.9735,0.150847,-398.119433,-398.111698,-398.110754,-398.152333,29.078,-1747.4625903491,-1758.60652268,-1768.682434693,-1624.869922073 -gdb_123873,c1c(nn[nH]1)N2CCC2,5.11646,1.08622,0.92494,4.0012,76.08,-0.1964,0.0074,0.2037,1231.9923,0.138866,-414.161481,-414.153932,-414.152988,-414.194216,28.011,-1625.243917437,-1635.615386189,-1645.098302197,-1508.925084143 -gdb_123874,c1c(con1)N2CCC2,5.06968,1.04462,0.89362,4.2904,75.51,-0.2039,-0.0027,0.2012,1263.0586,0.137786,-417.969712,-417.96219,-417.961246,-418.002548,27.879,-1665.7822538551,-1676.1712928591,-1685.654208867,-1549.886989136 -gdb_123875,c1c(nno1)N2CCC2,5.1357,1.07834,0.91929,4.512,72.38,-0.213,-0.0304,0.1826,1220.9916,0.125503,-434.01559,-434.008152,-434.007208,-434.048352,27.21,-1545.966940413,-1555.5195099201,-1564.409429923,-1436.4026139951 -gdb_123876,c1nc([nH]n1)N2CCC2,5.12824,1.10867,0.94114,4.176,75.3,-0.2099,0.0333,0.2431,1216.9437,0.139653,-414.193167,-414.185547,-414.184603,-414.226019,27.831,-1645.127167611,-1655.454083224,-1664.936999232,-1528.88175287 -gdb_123877,c1nc(on1)N2CCC2,5.23173,1.11785,0.94492,3.8941,72.78,-0.2265,0.0067,0.2333,1199.0812,0.126709,-434.052653,-434.045192,-434.044248,-434.085511,26.717,-1569.22430648,-1578.76244328,-1587.652363283,-1459.720220926 -gdb_123878,c1c[nH]nc1N2CCC2,4.98768,1.09112,0.92443,1.4275,79.74,-0.1861,0.0357,0.2217,1251.7865,0.150801,-398.127036,-398.119272,-398.118328,-398.159844,29.197,-1752.233541276,-1763.3592758461,-1773.435187859,-1629.5831421721 -gdb_123879,c1[nH]nc(n1)N2CCC2,5.09807,1.12078,0.94745,1.5417,75.54,-0.1973,0.0213,0.2186,1212.0264,0.139651,-414.193175,-414.185637,-414.184693,-414.225839,27.773,-1645.132187683,-1655.510559034,-1664.993475042,-1528.76880125 -gdb_123880,c1c(n[nH]n1)N2CCC2,5.13808,1.08439,0.92366,1.7415,75.59,-0.2012,0.0083,0.2095,1232.5898,0.139481,-414.168377,-414.160806,-414.159862,-414.201127,27.847,-1629.571219501,-1639.928883055,-1649.411799063,-1513.261798842 -gdb_123881,C1CN(C1)c2n[nH]nn2,5.23696,1.1135,0.94588,2.4582,71.92,-0.2165,-0.0147,0.2017,1195.0322,0.127523,-430.211543,-430.204144,-430.2032,-430.244198,26.745,-1508.054101651,-1517.6305165,-1526.520436503,-1398.062441604 -gdb_123882,c1conc1N2CCC2,5.07088,1.08046,0.91768,3.3325,75.91,-0.212,0.0059,0.2179,1241.413,0.137935,-417.979391,-417.971867,-417.970923,-418.01209,27.911,-1671.855913466,-1682.243697452,-1691.72661346,-1555.874680014 -gdb_123883,c1nc(no1)N2CCC2,5.19156,1.10694,0.93842,2.161,71.75,-0.2217,-0.0093,0.2124,1203.7829,0.126668,-434.04731,-434.039925,-434.038981,-434.079993,26.679,-1565.871525893,-1575.457353377,-1584.34727338,-1456.257626264 -gdb_123884,c1c(non1)N2CCC2,5.16708,1.07233,0.91416,4.9747,72.17,-0.2279,-0.0295,0.1983,1226.5171,0.125883,-434.003144,-433.995732,-433.994788,-434.03585,26.983,-1538.156963399,-1547.72584814,-1556.6157681431,-1428.557496477 -gdb_123885,C1CN(C1)c2nnon2,5.25222,1.10103,0.93562,4.4306,68.68,-0.2391,-0.0557,0.1833,1189.4588,0.113709,-450.049776,-450.042428,-450.041484,-450.082513,26.217,-1418.814791743,-1427.534656807,-1435.8315808051,-1315.612151567 -gdb_123886,c1c(nncn1)N2CC2,4.5429,1.25904,1.03054,3.2416,76.06,-0.2336,-0.0666,0.167,1108.429,0.114669,-412.965343,-412.958268,-412.957323,-412.997465,26.187,-1502.508177109,-1511.399979639,-1519.696276128,-1399.17564257 -gdb_123887,c1c(ncnn1)N2CC2,4.64898,1.23263,1.01388,4.4737,76.29,-0.2336,-0.0576,0.176,1119.1694,0.114858,-412.969797,-412.96272,-412.961776,-413.00188,26.115,-1505.303102195,-1514.193649707,-1522.490573705,-1401.9460948051 -gdb_123888,c1c(nnnn1)N2CC2,4.70299,1.23997,1.02074,6.1185,72.84,-0.2508,-0.0793,0.1715,1097.7174,0.101184,-428.962901,-428.955714,-428.95477,-428.995197,26.033,-1352.371628787,-1360.303970056,-1368.007898049,-1255.525654781 -gdb_123889,c1cnnc(n1)N2CC2,4.55119,1.28861,1.0432,2.4114,76.9,-0.2301,-0.0651,0.165,1099.4457,0.11471,-412.968737,-412.961674,-412.96073,-413.000768,26.155,-1504.637942655,-1513.5372752931,-1521.834199291,-1401.248304797 -gdb_123890,c1nc(nnn1)N2CC2,4.74599,1.27344,1.04004,4.2755,72.69,-0.2456,-0.0798,0.1658,1082.9354,0.102362,-428.99736,-428.990293,-428.989349,-429.029447,25.525,-1373.994961418,-1382.002603767,-1389.70653176,-1277.017838031 -gdb_123891,c1cnn2c1C=CCC2,3.67722,1.63173,1.16289,2.4296,83.18,-0.2136,-0.024,0.1896,1021.1226,0.140774,-380.916105,-380.909461,-380.908517,-380.947047,26.666,-1768.819231655,-1779.75985107,-1789.242767078,-1651.991488562 -gdb_123892,c1cnn2c1COCC2,3.62025,1.58404,1.14476,1.8019,74.33,-0.2336,0.0216,0.2552,1027.7205,0.14048,-418.031021,-418.024223,-418.023279,-418.062336,26.592,-1704.254203136,-1715.097558656,-1724.580474664,-1587.404497228 -gdb_123893,c1nc2n(n1)CCC=C2,3.71488,1.67082,1.18459,3.6733,77.5,-0.2307,-0.0376,0.1931,990.3482,0.12942,-396.978338,-396.971861,-396.970916,-397.00921,25.44,-1659.266827908,-1669.423061073,-1678.312353567,-1548.772533152 -gdb_123894,c1nc2n(n1)CCNC2,3.5558,1.61045,1.15656,3.0215,72.72,-0.244,0.0135,0.2575,1020.2209,0.141968,-414.218468,-414.211711,-414.210767,-414.24977,26.328,-1661.00377282,-1671.8722287,-1681.355144708,-1543.785719129 -gdb_123895,c1nc2n(n1)CCOC2,3.65442,1.62574,1.17031,2.7946,69.51,-0.2563,0.0094,0.2657,994.5431,0.129114,-434.094775,-434.088164,-434.08722,-434.125956,25.395,-1595.656240578,-1605.727760028,-1614.617680031,-1485.099822431 -gdb_123896,c1c2n(nn1)CCC=C2,3.75248,1.62664,1.16876,4.9348,78.43,-0.2306,-0.0378,0.1929,999.5559,0.128749,-396.951799,-396.945288,-396.944344,-396.982684,25.711,-1642.613366557,-1652.748264416,-1661.638184419,-1532.127229418 -gdb_123897,c1c2n(nn1)CCNC2,3.59783,1.56321,1.1362,4.3482,73.32,-0.2459,0.0046,0.2505,1032.1488,0.141297,-414.190206,-414.183402,-414.182458,-414.221562,26.58,-1643.269113462,-1654.108076419,-1663.590992427,-1526.084945257 -gdb_123898,c1c2n(nn1)CCOC2,3.69958,1.57692,1.14908,4.0871,70.14,-0.2502,0.0005,0.2508,1006.5178,0.128426,-434.066665,-434.060003,-434.059059,-434.097912,25.655,-1578.016962588,-1588.056479079,-1596.946399082,-1467.501960035 -gdb_123899,c1c2c([nH]n1)NCCC2,3.44831,1.53301,1.10437,3.2669,77.53,-0.1982,0.0359,0.234,1074.0682,0.153179,-398.160125,-398.15304,-398.152096,-398.191473,28.486,-1772.997186577,-1784.548999758,-1794.624911771,-1649.430624333 -gdb_123900,c1c2c(on1)NCCC2,3.47224,1.54878,1.11468,4.4485,74.54,-0.2011,0.0156,0.2167,1053.5609,0.13968,-418.017166,-418.010055,-418.009111,-418.048623,27.959,-1695.560065941,-1706.2070111441,-1715.689927152,-1578.7994663111 -gdb_123901,C1Cc2c([nH]nn2)NC1,3.46383,1.57236,1.12584,5.1278,73.95,-0.2109,0.0126,0.2235,1042.2764,0.140906,-414.197414,-414.190489,-414.189545,-414.228661,27.607,-1647.792198334,-1658.5552327021,-1668.03814871,-1530.539631648 -gdb_123902,C1CNC2=C(C1)N=NO2,2.77209,1.47429,0.99479,5.0977,77.47,-0.22,-0.0503,0.1697,1133.2626,0.126164,-434.090543,-434.082513,-434.081569,-434.123503,29.513,-1593.0006224901,-1602.181706669,-1611.071626672,-1483.5605428541 -gdb_123903,c1c2c([nH]n1)CCCN2,3.43817,1.53266,1.10336,3.2617,77.62,-0.1907,0.0299,0.2206,1074.4268,0.153138,-398.157173,-398.15009,-398.149146,-398.188525,28.503,-1771.144780009,-1782.697848208,-1792.773760221,-1647.5807278011 -gdb_123904,C1Cc2c(nn[nH]2)NC1,3.46385,1.57429,1.12788,5.049,74.03,-0.1986,0.0076,0.2062,1041.422,0.140908,-414.197518,-414.190551,-414.189606,-414.228817,27.683,-1647.85745927,-1658.5941382601,-1668.076426759,-1530.637523052 -gdb_123905,c1c2c(on1)CCCN2,3.45063,1.54913,1.11284,4.0882,74.04,-0.2081,-0.0015,0.2066,1053.651,0.140007,-418.009908,-418.003053,-418.002109,-418.041134,27.383,-1691.005605619,-1701.8131931261,-1711.296109134,-1574.10005141 -gdb_123906,C1Cc2c(nno2)NC1,3.4626,1.58962,1.13483,5.0701,70.73,-0.2167,-0.0294,0.1873,1022.4489,0.127378,-434.054753,-434.047906,-434.046962,-434.085992,27.008,-1570.54207538,-1580.4655027061,-1589.355422709,-1460.022052755 -gdb_123907,c1c2c(on1)NCCN2,3.5298,1.59609,1.14079,4.6097,71.11,-0.1982,0.0109,0.2091,1016.5031,0.128534,-434.051479,-434.044659,-434.043715,-434.08262,27.169,-1568.487610914,-1578.4279809831,-1587.317900986,-1457.906092407 -gdb_123908,C1CNC2=C(N1)ON=N2,2.80925,1.51581,1.01918,5.1781,74.32,-0.212,-0.0554,0.1566,1096.5969,0.114522,-450.124037,-450.1161,-450.115155,-450.156848,29.082,-1465.414237592,-1473.764499855,-1482.060796344,-1362.258033082 -gdb_123909,c1c2c([nH]n1)NCCN2,3.51031,1.5787,1.13002,3.53,74.22,-0.1893,0.0355,0.2248,1037.1106,0.141765,-414.196001,-414.189023,-414.188079,-414.227214,28.071,-1646.905528117,-1657.6353045081,-1667.118220516,-1529.631626125 -gdb_123910,C1CNc2c([nH]nn2)N1,3.53408,1.6221,1.1546,5.2913,70.66,-0.1985,0.0113,0.2098,1004.6804,0.129539,-430.234828,-430.228009,-430.227065,-430.265955,27.173,-1522.665648716,-1532.606018785,-1541.495938788,-1411.7151549171 -gdb_123911,c1cnn2c1NCCC2,3.49683,1.60677,1.14834,3.8066,78.39,-0.191,0.0428,0.2338,1046.4945,0.152753,-398.159021,-398.151856,-398.150912,-398.190642,28.315,-1772.304416641,-1783.8060291021,-1793.881941115,-1648.9091643541 -gdb_123912,c1c2n(nn1)CCCN2,3.5748,1.59875,1.15317,6.2156,74.3,-0.2044,0.0215,0.2259,1025.2982,0.140571,-414.19524,-414.188131,-414.187186,-414.226905,27.539,-1646.427993768,-1657.07556648,-1666.557854979,-1529.437725844 -gdb_123913,c1c2c(n[nH]1)CCCN2,3.41803,1.54855,1.10957,1.8504,77.76,-0.1904,0.0279,0.2183,1070.9415,0.152864,-398.157853,-398.150736,-398.149792,-398.189228,28.757,-1771.571486129,-1783.103219022,-1793.179131035,-1648.021866628 -gdb_123914,c1c2c(no1)CCCN2,3.44191,1.54155,1.1086,3.913,73.87,-0.2073,-0.0027,0.2046,1056.0258,0.139712,-418.008905,-418.001935,-418.000991,-418.040317,27.767,-1690.3762140921,-1701.111638064,-1710.594554072,-1573.587376557 -gdb_123915,c1nc2n(n1)CCCN2,3.55465,1.65122,1.17148,4.397,73.52,-0.2101,0.0333,0.2434,1012.9152,0.141898,-414.230116,-414.223311,-414.222367,-414.261334,26.692,-1668.312997652,-1679.1513331001,-1688.634249108,-1551.042233205 -gdb_123916,c1c2c(n[nH]1)NCCC2,3.4323,1.54931,1.11289,1.8066,77.99,-0.1826,0.0354,0.218,1070.0302,0.152445,-398.162587,-398.155149,-398.154205,-398.194275,29.402,-1774.542113735,-1785.872416239,-1795.948328252,-1651.188904551 -gdb_123917,c1c2c(n[nH]1)NCCN2,3.49512,1.59342,1.1359,1.4378,74.55,-0.188,0.034,0.222,1034.5209,0.141243,-414.198198,-414.19101,-414.190066,-414.229585,28.731,-1648.28416539,-1658.882164891,-1668.365080899,-1531.119449964 -gdb_123918,C1Cc2c(n[nH]n2)NC1,3.45642,1.59166,1.13603,1.8624,73.86,-0.1988,0.0089,0.2077,1036.8252,0.140966,-414.205987,-414.198777,-414.197833,-414.237519,28.147,-1653.171832991,-1663.756027294,-1673.238943302,-1536.09810637 -gdb_123919,C1CNc2c(n[nH]n2)N1,3.53303,1.637,1.15963,2.0834,70.52,-0.1999,0.0091,0.209,1001.9952,0.129524,-430.243715,-430.236633,-430.235689,-430.275147,27.723,-1528.242321199,-1538.017656401,-1546.907576404,-1417.483217645 -gdb_123920,c1c2c(no1)NCCC2,3.47824,1.54003,1.10702,3.9339,74.07,-0.2146,0.0069,0.2215,1056.4873,0.140121,-418.017416,-418.010539,-418.009595,-418.048609,27.546,-1695.716943191,-1706.5107255,-1715.993641508,-1578.790681185 -gdb_123921,c1c2c(no1)NCCN2,3.54896,1.5845,1.13242,4.3913,70.99,-0.2071,0.0089,0.2161,1020.1421,0.128612,-434.053068,-434.046269,-434.045324,-434.084165,27.243,-1569.484722715,-1579.438270473,-1588.327562967,-1458.875593812 -gdb_123922,C1Cc2c(non2)NC1,3.47731,1.58093,1.12774,5.32,70.38,-0.2301,-0.0258,0.2043,1026.4517,0.127897,-434.044331,-434.037563,-434.036619,-434.075462,26.802,-1564.002176582,-1573.975177119,-1582.865097122,-1453.414382985 -gdb_123923,C1CNc2c(non2)N1,3.58942,1.62466,1.15305,5.9811,67.76,-0.2168,-0.012,0.2047,990.5813,0.116604,-450.087223,-450.080551,-450.079607,-450.11816,26.488,-1442.313121266,-1451.457182414,-1459.754106412,-1337.98096489 -gdb_123924,c1c2c([nH]n1)OCCC2,3.49094,1.57194,1.1248,3.0654,73.55,-0.206,0.0405,0.2465,1044.6523,0.140658,-418.037736,-418.030844,-418.0299,-418.06895,27.402,-1708.4679260711,-1719.252295745,-1728.735211753,-1591.5548417541 -gdb_123925,c1c2c(on1)OCCC2,3.51201,1.59043,1.13637,4.8691,70.09,-0.2233,0.0079,0.2312,1023.651,0.127664,-437.892008,-437.885358,-437.884414,-437.923097,26.192,-1629.2932330141,-1639.340907122,-1648.230827125,-1519.0392742051 -gdb_123926,C1Cc2c([nH]nn2)OC1,3.5006,1.61289,1.1464,4.5884,70.02,-0.2213,0.0128,0.234,1013.3377,0.128405,-434.073616,-434.066907,-434.065963,-434.104702,26.474,-1582.3787776471,-1592.388801215,-1601.278721218,-1471.7627461451 -gdb_123927,C1Cc2c(onn2)OC1,3.48454,1.62912,1.1531,5.2576,67.39,-0.2365,-0.0243,0.2123,995.7787,0.114574,-453.935119,-453.9283,-453.927356,-453.966326,26.288,-1507.741602169,-1516.7940470031,-1525.090971001,-1403.9390633891 -gdb_123928,c1c2c([nH]n1)CCCO2,3.47733,1.57117,1.12326,3.7259,73.94,-0.2033,0.0246,0.2278,1044.9234,0.140584,-418.033658,-418.026773,-418.025829,-418.064864,27.41,-1705.9089443691,-1716.6977066061,-1726.180622614,-1588.99083998 -gdb_123929,C1Cc2c(nn[nH]2)OC1,3.50718,1.61492,1.14852,5.9744,70.16,-0.2193,0,0.2193,1012.2367,0.128573,-434.072811,-434.066143,-434.065199,-434.103873,26.278,-1581.8736329021,-1591.909384339,-1600.799304342,-1471.2425411841 -gdb_123930,c1c2c(on1)CCCO2,3.4863,1.58811,1.13253,3.8927,70.4,-0.2216,-0.0073,0.2143,1024.5575,0.127453,-437.885275,-437.878621,-437.877677,-437.916365,26.276,-1625.0682149171,-1635.1133789891,-1644.003298992,-1514.814883617 -gdb_123931,C1Cc2c(nno2)OC1,3.50307,1.6315,1.1561,5.3697,66.99,-0.2343,-0.0367,0.1975,993.2885,0.11496,-453.928953,-453.92236,-453.921416,-453.959993,25.739,-1503.8723816751,-1513.0666435431,-1521.363567541,-1399.965048892 -gdb_123932,c1c2c([nH]n1)OCCN2,3.55321,1.61744,1.15028,3.4828,70.24,-0.1933,0.0393,0.2326,1008.4799,0.129195,-434.071888,-434.065103,-434.064159,-434.10296,26.998,-1581.294442095,-1591.256774979,-1600.146694982,-1470.669625467 -gdb_123933,c1c2c(on1)OCCN2,3.57232,1.63738,1.16255,5.0235,66.81,-0.2092,0.0061,0.2152,987.4546,0.116217,-453.925375,-453.918859,-453.917915,-453.956297,25.735,-1501.627154473,-1510.869734534,-1519.166658532,-1397.645775628 -gdb_123934,C1COc2c(nn[nH]2)N1,3.57488,1.66116,1.17392,5.0478,66.77,-0.2035,0.0115,0.215,977.0225,0.116935,-450.109038,-450.102427,-450.101483,-450.139996,26.097,-1456.002230101,-1465.184569298,-1473.481493296,-1351.6832514141 -gdb_123935,C1COc2c(nno2)N1,3.55788,1.67795,1.18148,5.6243,64.17,-0.2193,-0.0263,0.193,959.3946,0.103136,-469.969147,-469.962482,-469.961538,-470.000189,25.765,-1380.4903070771,-1388.750208044,-1396.454136037,-1282.9616032791 -gdb_123936,c1c2c(on1)NCCO2,3.57059,1.6347,1.16026,4.565,67.51,-0.204,0.0024,0.2064,988.0368,0.115893,-453.924629,-453.918012,-453.917068,-453.955642,26.084,-1501.159032759,-1510.338234411,-1518.635158409,-1397.2347572331 -gdb_123937,C1COc2c(onn2)N1,3.57401,1.67427,1.17978,6.1826,65.05,-0.209,-0.023,0.186,960.0622,0.102549,-469.969425,-469.962445,-469.961501,-470.000839,26.506,-1380.6647545791,-1388.726990211,-1396.430918204,-1283.369484129 -gdb_123938,c1c2c([nH]n1)NCCO2,3.55069,1.61745,1.15028,4.0125,70.56,-0.1952,0.0298,0.225,1008.09,0.129141,-434.070861,-434.064069,-434.063125,-434.101938,27.019,-1580.649990352,-1590.607930673,-1599.497850676,-1470.0283112691 -gdb_123939,c1c2c([nH]n1)OCCO2,3.59278,1.65619,1.16993,3.4083,66.57,-0.1991,0.0336,0.2326,980.2368,0.116479,-453.945784,-453.939152,-453.938208,-453.976752,26.074,-1514.4339856541,-1523.603774671,-1531.900698669,-1410.481472223 -gdb_123940,C1COc2c([nH]nn2)N1,3.57874,1.66363,1.1762,6.1639,66.92,-0.2089,0.0046,0.2135,975.7614,0.11706,-450.108872,-450.102299,-450.101355,-450.139799,25.934,-1455.8980636071,-1465.104248146,-1473.401172144,-1351.559632141 -gdb_123941,c1c2c(on1)OCCO2,3.60955,1.67641,1.18169,4.4699,63.25,-0.2152,-0.0006,0.2145,959.7548,0.103466,-473.797934,-473.791571,-473.790627,-473.828756,24.818,-1433.9277184991,-1442.377754693,-1450.081682686,-1336.6211528871 -gdb_123942,C1COc2c(nno2)O1,3.6023,1.72164,1.20322,5.4368,60.48,-0.2271,-0.0339,0.1932,931.0316,0.090546,-489.840621,-489.834178,-489.833234,-489.871488,24.698,-1312.1100238381,-1319.6206790591,-1326.7316110471,-1221.2090700981 -gdb_123943,c1cnn2c1OCCC2,3.53223,1.64846,1.16809,3.2816,74.47,-0.2095,0.0354,0.2449,1017.7394,0.140452,-418.035059,-418.028245,-418.0273,-418.066371,26.808,-1706.7880844781,-1717.6213998541,-1727.103688353,-1589.9364960431 -gdb_123944,c1c2n(nn1)CCCO2,3.60832,1.64003,1.17206,5.7901,70.39,-0.226,0.0111,0.2371,997.2059,0.128369,-434.069364,-434.062692,-434.061748,-434.100594,25.883,-1579.7106093791,-1589.7438507801,-1598.6337707831,-1469.1849391731 -gdb_123945,c1c2c(n[nH]1)CCCO2,3.45815,1.58734,1.12955,0.6696,74.1,-0.2041,0.0246,0.2287,1041.4733,0.140379,-418.035122,-418.028228,-418.027284,-418.066312,27.612,-1706.827617545,-1717.610732201,-1727.093648209,-1589.899473012 -gdb_123946,c1c2c(n[nH]1)NCCO2,3.53859,1.63294,1.15607,1.5098,70.88,-0.1928,0.0303,0.2232,1005.4187,0.128659,-434.074132,-434.067142,-434.066198,-434.105384,27.66,-1582.7025722911,-1592.53626583,-1601.426185833,-1472.190707283 -gdb_123947,c1c2c(no1)CCCO2,3.47992,1.57987,1.12801,3.4049,70.27,-0.2257,-0.0079,0.2178,1026.9978,0.127336,-437.884832,-437.878167,-437.877223,-437.91594,26.427,-1624.7902284301,-1634.8284899031,-1643.718409906,-1514.5481922921 -gdb_123948,c1c2c(no1)NCCO2,3.59001,1.62341,1.15293,3.9273,67.44,-0.2178,0.0062,0.224,991.2621,0.116081,-453.92807,-453.921505,-453.920561,-453.958974,26.078,-1503.3182912281,-1512.530123348,-1520.827047346,-1399.3256172211 -gdb_123949,c1nc2n(n1)CCCO2,3.57563,1.69311,1.19565,4.7152,69.41,-0.2335,0.0245,0.258,984.2814,0.129319,-434.101448,-434.094859,-434.093915,-434.132598,25.441,-1599.843608135,-1609.928932783,-1618.818852786,-1489.267737209 -gdb_123950,c1c2c(n[nH]1)OCCC2,3.4716,1.59018,1.1326,3.2092,73.84,-0.2107,0.027,0.2377,1040.429,0.140521,-418.039152,-418.032262,-418.031317,-418.070338,27.509,-1709.356478815,-1720.1421035071,-1729.624392006,-1592.4258242461 -gdb_123951,c1c2c(n[nH]1)OCCN2,3.53798,1.6354,1.15752,3.066,70.57,-0.1984,0.0286,0.227,1004.7782,0.129003,-434.074515,-434.067685,-434.066741,-434.105609,27.21,-1582.942908238,-1592.877003217,-1601.76692322,-1472.331896808 -gdb_123952,c1c2c(n[nH]1)OCCO2,3.578,1.67528,1.17773,2.015,66.87,-0.206,0.0267,0.2327,976.389,0.116339,-453.949986,-453.943304,-453.94236,-453.980976,26.256,-1517.070778472,-1526.209192039,-1534.506116037,-1413.132070239 -gdb_123953,C1Cc2c(n[nH]n2)OC1,3.492,1.63473,1.15691,2.0452,69.77,-0.2264,0.0003,0.2266,1007.3545,0.129001,-434.081439,-434.074746,-434.073802,-434.112506,26.306,-1587.287780554,-1597.307844266,-1606.197764269,-1476.659826381 -gdb_123954,C1COc2c(n[nH]n2)N1,3.57329,1.68179,1.18341,2.6456,66.65,-0.2082,0.0048,0.2129,971.958,0.117214,-450.119205,-450.112416,-450.111472,-450.15034,26.358,-1462.382114104,-1471.452756699,-1479.7496806971,-1358.1742045101 -gdb_123955,C1COc2c(n[nH]n2)O1,3.60909,1.7265,1.20597,1.886,62.72,-0.2225,0.0001,0.2225,943.2058,0.104827,-469.993797,-469.987284,-469.98634,-470.024708,25.023,-1395.958403927,-1404.313686262,-1412.017614255,-1298.34749645 -gdb_123956,c1c2c(no1)OCCC2,3.49454,1.58208,1.13084,4.9302,69.93,-0.2442,-0.0032,0.241,1026.1483,0.127607,-437.889549,-437.882911,-437.881967,-437.920638,26.236,-1627.750188383,-1637.805392599,-1646.695312602,-1517.496229574 -gdb_123957,c1c2c(no1)OCCN2,3.56764,1.62552,1.15498,5.0839,66.88,-0.221,-0.0013,0.2198,991.1882,0.116028,-453.924644,-453.91807,-453.917125,-453.955642,25.98,-1501.168445394,-1510.3746299331,-1518.6709264221,-1397.2347572331 -gdb_123958,c1c2c(no1)OCCO2,3.60565,1.66548,1.17549,4.3073,63.3,-0.2354,-0.0043,0.231,962.8358,0.103507,-473.799151,-473.792811,-473.791867,-473.829951,24.822,-1434.691396952,-1443.155865853,-1450.859793846,-1337.371026142 -gdb_123959,C1Cc2c(non2)OC1,3.48919,1.62465,1.15165,5.4285,66.28,-0.2615,-0.0373,0.2242,996.6979,0.115358,-453.915018,-453.908496,-453.907552,-453.94604,25.476,-1495.12804376,-1504.366858767,-1512.663782765,-1391.209415815 -gdb_123960,C1COc2c(non2)N1,3.59819,1.66944,1.17652,6.0831,63.63,-0.2372,-0.0244,0.2127,961.6455,0.104046,-469.957405,-469.95098,-469.950036,-469.988228,25.166,-1373.122096399,-1381.5325995261,-1389.2365275191,-1275.45596813 -gdb_123961,C1COc2c(non2)O1,3.61072,1.71315,1.19924,5.6224,59.56,-0.2637,-0.0367,0.227,933.7302,0.09141,-489.826844,-489.82064,-489.819695,-489.857564,23.938,-1303.464832345,-1311.125462217,-1318.235766696,-1212.4716347821 -gdb_123962,c1c2c([nH]n1)NC=NC2,3.84355,1.60039,1.14043,3.3142,72.11,-0.2015,0.0058,0.2073,990.2082,0.117678,-413.013337,-413.006584,-413.00564,-413.044502,26.279,-1532.624844055,-1541.718704483,-1550.015628481,-1428.691783403 -gdb_123963,c1c2c(on1)NC=NC2,3.86627,1.62026,1.152,1.9685,68.71,-0.2152,-0.0174,0.1978,969.1869,0.10447,-432.869151,-432.862572,-432.861628,-432.90032,25.211,-1454.417769876,-1462.732264126,-1470.436192119,-1357.224783393 -gdb_123964,C1c2c([nH]nn2)NC=N1,3.86137,1.64405,1.16337,5.5135,68.57,-0.2149,-0.0094,0.2054,959.1923,0.105275,-429.048502,-429.041905,-429.040961,-429.079567,25.425,-1406.087026696,-1414.389598275,-1422.093526268,-1308.468589111 -gdb_123965,C1N=CNC2=C1N=NO2,2.94053,1.56328,1.03083,2.319,72.36,-0.2324,-0.0659,0.1664,1045.833,0.090804,-448.945703,-448.938128,-448.937184,-448.978796,26.829,-1353.8506675,-1360.650982533,-1367.761914521,-1264.2423823 -gdb_123966,c1c2c([nH]n1)CN=CN2,3.8421,1.60253,1.14097,0.8388,72.24,-0.1968,0.0139,0.2107,989.4241,0.117796,-413.015198,-413.008445,-413.0075,-413.046432,26.179,-1533.792638304,-1542.886498732,-1551.182795221,-1429.902875773 -gdb_123967,C1c2c(nn[nH]2)NC=N1,3.87653,1.64671,1.16576,1.7634,68.53,-0.21,-0.0068,0.2032,957.5529,0.105604,-429.054666,-429.048071,-429.047127,-429.085875,25.153,-1409.954992172,-1418.258818769,-1425.962746762,-1312.426915883 -gdb_123968,c1c2c(on1)CN=CN2,3.85163,1.62211,1.15144,3.5888,68.57,-0.2136,-0.0169,0.1967,969.0418,0.104493,-432.864631,-432.858081,-432.857137,-432.895732,25.155,-1451.581429196,-1459.9141212071,-1467.6180492,-1354.345772101 -gdb_123969,C1c2c(nno2)NC=N1,3.86722,1.66623,1.17472,2.8375,65.33,-0.225,-0.0451,0.1799,938.5355,0.091846,-448.908333,-448.90181,-448.900866,-448.939415,24.719,-1330.40065617,-1337.861110671,-1344.972042659,-1239.530450371 -gdb_123970,c1c2c(n[nH]1)CN=CN2,3.81361,1.62024,1.14742,4.5325,72.82,-0.1967,0.0154,0.2121,986.2815,0.117394,-413.016198,-413.009357,-413.008413,-413.047483,26.606,-1534.420147304,-1543.4587869401,-1551.755710938,-1430.562387732 -gdb_123971,c1c2c(no1)CN=CN2,3.84663,1.61077,1.14421,4.2615,69.21,-0.2181,-0.0151,0.203,972.6279,0.104231,-432.866415,-432.859727,-432.858783,-432.897913,25.492,-1452.700905252,-1460.9470010211,-1468.650929014,-1355.71436923 -gdb_123972,c1c2c(n[nH]1)NC=NC2,3.82766,1.62072,1.14887,2.3059,72.53,-0.1994,0.0136,0.213,985.4958,0.117603,-413.021801,-413.014977,-413.014033,-413.053173,26.434,-1537.936080231,-1546.98538752,-1555.282311518,-1434.132913942 -gdb_123973,C1c2c(n[nH]n2)NC=N1,3.85711,1.66721,1.17359,2.1823,68.53,-0.213,-0.0087,0.2043,953.2855,0.105796,-429.062491,-429.05577,-429.054826,-429.093919,25.404,-1414.865250097,-1423.09001056,-1430.793938553,-1317.474598279 -gdb_123974,c1c2c(no1)NC=NC2,3.86196,1.61007,1.14425,1.0188,68.71,-0.2271,-0.0148,0.2123,972.4902,0.104538,-432.872602,-432.865939,-432.864995,-432.904796,25.191,-1456.583303435,-1464.845086929,-1472.549014922,-1360.033513677 -gdb_123975,C1c2c(non2)NC=N1,3.85681,1.65604,1.16681,3.4453,65.19,-0.2437,-0.0449,0.1988,943.1136,0.092248,-448.897081,-448.8906,-448.889655,-448.928495,24.453,-1323.339924902,-1330.826734781,-1337.93703926,-1232.678052091 -gdb_123976,c1c2c([nH]n1)OC=NC2,3.86741,1.64322,1.1614,1.2968,67.22,-0.2228,-0.0045,0.2183,962.4287,0.105379,-432.888533,-432.882138,-432.881193,-432.919469,24.726,-1466.580149314,-1475.01010522,-1482.713405704,-1369.240953234 -gdb_123977,c1c2c(on1)OC=NC2,3.89423,1.66334,1.17387,2.3958,63.65,-0.2406,-0.027,0.2136,941.8162,0.092238,-452.740286,-452.734111,-452.733167,-452.771112,23.587,-1385.8247610861,-1393.504216228,-1400.615148216,-1295.154103149 -gdb_123978,C1c2c(onn2)OC=N1,3.83509,1.70407,1.18842,2.7266,61.23,-0.2519,-0.0507,0.2012,916.7092,0.078619,-468.781606,-468.774997,-468.774053,-468.812942,24.054,-1263.149261622,-1269.667197605,-1276.185133588,-1179.176007242 -gdb_123979,c1c2c([nH]n1)CN=CO2,3.85728,1.64212,1.15997,1.4631,67.56,-0.2228,0.0024,0.2251,962.8138,0.105503,-432.887426,-432.881059,-432.880115,-432.918357,24.587,-1465.885496851,-1474.333023009,-1482.036951002,-1368.543163226 -gdb_123980,C1c2c(nn[nH]2)OC=N1,3.89446,1.68924,1.18677,3.8739,63.8,-0.2387,-0.0169,0.2218,930.9961,0.093339,-448.924443,-448.918283,-448.917339,-448.955215,23.516,-1340.50982616,-1348.198066428,-1355.308998416,-1249.445092571 -gdb_123981,c1c2c(on1)CN=CO2,3.86442,1.66203,1.17054,1.8161,63.99,-0.2405,-0.0259,0.2145,942.6833,0.092167,-452.736247,-452.730076,-452.729132,-452.767067,23.591,-1383.290252235,-1390.972217413,-1398.083149401,-1292.615829244 -gdb_123982,C1c2c(nno2)OC=N1,3.88163,1.70796,1.19477,2.7141,60.78,-0.2533,-0.0551,0.1983,912.7114,0.079472,-468.778153,-468.772006,-468.771062,-468.808926,23.212,-1260.982473045,-1267.790318186,-1274.308254169,-1176.655931098 -gdb_123983,c1c2c(n[nH]1)CN=CO2,3.82496,1.66211,1.16689,2.929,67.86,-0.2238,0.007,0.2308,959.2461,0.105256,-432.889119,-432.882728,-432.881783,-432.920039,24.854,-1466.947869588,-1475.38033553,-1483.083636014,-1369.598633364 -gdb_123984,c1c2c(no1)CN=CO2,3.85027,1.65436,1.16541,2.0588,64.31,-0.2479,-0.0249,0.223,945.0574,0.092079,-452.737141,-452.73097,-452.730026,-452.767951,23.741,-1383.8512452811,-1391.533210459,-1398.644142447,-1293.1705472 -gdb_123985,c1c2c(n[nH]1)OC=NC2,3.84697,1.66333,1.16952,3.2363,67.56,-0.2284,0.0046,0.233,958.4187,0.105418,-432.893137,-432.886757,-432.885813,-432.92405,24.736,-1469.46920075,-1477.908569291,-1485.612497284,-1372.115571963 -gdb_123986,C1c2c(n[nH]n2)OC=N1,3.87038,1.71299,1.19613,0.9732,63.52,-0.2439,-0.0182,0.2257,925.8996,0.093748,-448.932643,-448.926461,-448.925516,-448.963407,23.579,-1345.65539996,-1353.32983503,-1360.440139509,-1254.585646299 -gdb_123987,c1c2c(no1)OC=NC2,3.87336,1.65551,1.16808,2.7906,63.83,-0.2616,-0.0246,0.237,944.2015,0.092324,-452.741092,-452.73495,-452.734006,-452.771886,23.551,-1386.33053334,-1394.030696279,-1401.141628267,-1295.639795115 -gdb_123988,C1c2c(non2)OC=N1,3.86357,1.703,1.19061,2.8116,60.33,-0.2791,-0.057,0.2221,915.4459,0.079925,-468.763977,-468.757955,-468.757011,-468.794671,22.843,-1252.086905461,-1258.973189227,-1265.49112521,-1167.710790303 -gdb_123989,C1NC11CN2N=CC=C12,4.40534,1.33623,1.11627,2.6289,77.09,-0.2326,0.0216,0.2542,1064.1997,0.127479,-396.878346,-396.871441,-396.870497,-396.909939,26.659,-1596.52094798,-1606.408607293,-1615.298527296,-1486.479087213 -gdb_123990,C1NC11CN2N=CN=C12,4.43112,1.37242,1.14297,2.5742,72.29,-0.2501,0.0087,0.2588,1029.68,0.115982,-412.936832,-412.930055,-412.929111,-412.968433,25.507,-1484.61726801,-1493.696068222,-1501.99299222,-1380.957801282 -gdb_123991,C1NC11CN2N=NC=C12,4.51231,1.32741,1.11661,4.5234,73.02,-0.249,0.0014,0.2503,1045.1263,0.115327,-412.912033,-412.905286,-412.904342,-412.943406,25.777,-1469.055672319,-1478.153297801,-1486.450221799,-1365.253133539 -gdb_123992,C1NC1C1=CN=CN=N1,4.57466,1.17398,1.00106,3.0816,74.18,-0.2345,-0.0683,0.1662,1143.7179,0.115236,-412.965875,-412.958811,-412.957867,-412.998039,26.167,-1502.842011897,-1511.7407170261,-1520.037641024,-1399.535832736 -gdb_123993,C1NC1C1=CN=NC=N1,4.62987,1.16185,0.9949,4.5302,74.3,-0.2335,-0.0668,0.1667,1147.598,0.115298,-412.966909,-412.959857,-412.958913,-412.999043,26.121,-1503.490856203,-1512.39709144,-1520.694015438,-1400.165851772 -gdb_123994,C1NC1C1=CN=NN=N1,4.70896,1.16591,1.00186,5.9311,70.55,-0.2525,-0.085,0.1675,1125.0243,0.101589,-428.96094,-428.953762,-428.952818,-428.993273,26.071,-1351.141083638,-1359.079072488,-1366.783000481,-1254.318327465 -gdb_123995,C1NC1C1=NC=CN=N1,4.57632,1.20524,1.02318,2.866,75.15,-0.2335,-0.0696,0.164,1130.2585,0.115043,-412.96419,-412.95712,-412.956176,-412.996377,26.205,-1501.784659232,-1510.679599307,-1518.976523305,-1398.492912778 -gdb_123996,C1NC1C1=NC=NN=N1,4.7402,1.20346,1.02986,4.2649,70.87,-0.2511,-0.088,0.1632,1105.6267,0.102473,-428.990018,-428.982931,-428.981987,-429.022259,25.655,-1369.38779034,-1377.382882509,-1385.086810502,-1272.507303339 -gdb_123997,C1C=Cc2c([nH]nn2)N1,3.75294,1.6294,1.15906,5.0147,74.25,-0.203,-0.0124,0.1906,986.4299,0.116803,-412.988486,-412.981791,-412.980847,-413.019597,26.253,-1517.0306178961,-1526.160873846,-1534.457797844,-1413.063671758 -gdb_123998,C1NC2=C(C=C1)N=NO2,2.9789,1.50908,1.00786,4.4888,80.16,-0.2073,-0.0579,0.1494,1087.2574,0.1022,-432.889469,-432.881719,-432.880775,-432.922278,28.082,-1467.167497738,-1474.747178949,-1482.4511069421,-1371.0036260151 -gdb_123999,c1c2c([nH]n1)NCC=C2,3.73312,1.5929,1.14225,2.8007,77.89,-0.1948,-0.0019,0.1929,1014.0835,0.12923,-396.953236,-396.946477,-396.945533,-396.984267,26.995,-1643.51509699,-1653.494372617,-1662.38429262,-1533.120576165 -gdb_124000,c1c2c(on1)NCC=C2,3.80037,1.59771,1.13744,3.819,75.52,-0.1873,-0.0074,0.1799,1001.941,0.115824,-416.811248,-416.804471,-416.803526,-416.842545,26.362,-1566.687287593,-1575.766715314,-1584.063011803,-1463.197248295 -gdb_124001,c1c2c([nH]n1)C=CCN2,3.72139,1.59324,1.14324,2.8504,79.02,-0.1937,-0.0205,0.1732,1013.4038,0.129193,-396.949835,-396.9431,-396.942156,-396.980805,27.001,-1641.380938881,-1651.375274724,-1660.265194727,-1530.948140007 -gdb_124002,C1C=Cc2c(nn[nH]2)N1,3.78919,1.63271,1.16145,4.2289,75.8,-0.187,-0.031,0.156,984.407,0.11713,-412.990754,-412.984161,-412.983216,-413.02165,26.069,-1518.453808308,-1527.648070176,-1535.944366665,-1414.351947735 -gdb_124003,c1c2c(on1)C=CCN2,3.73372,1.60933,1.15147,3.9515,75.2,-0.2068,-0.0411,0.1657,994.2857,0.115964,-416.800591,-416.794033,-416.793089,-416.831508,25.96,-1559.99992418,-1569.216776372,-1577.51370037,-1456.271431462 -gdb_124004,C1C=Cc2c(nno2)N1,3.78332,1.6502,1.16906,4.8226,72.54,-0.2006,-0.0566,0.1439,965.857,0.103552,-432.845401,-432.838884,-432.83794,-432.876292,25.453,-1439.514431126,-1447.867830934,-1455.571758927,-1342.146997141 -gdb_124005,c1cnn2c1NCC=C2,3.80421,1.66728,1.17904,3.3401,79.01,-0.1935,-0.0068,0.1867,992.2814,0.128891,-396.954418,-396.94771,-396.946766,-396.985466,26.686,-1644.256812628,-1654.268091214,-1663.158011217,-1533.872959456 -gdb_124006,c1c2n(nn1)C=CCN2,3.89542,1.65793,1.18205,5.6347,74.51,-0.2109,-0.0259,0.185,972.2671,0.116745,-412.988576,-412.981979,-412.981035,-413.019596,25.793,-1517.087093706,-1526.278845538,-1534.575769536,-1413.063044249 -gdb_124007,c1c2c(n[nH]1)C=CCN2,3.68001,1.61083,1.14578,1.8494,78.55,-0.1959,-0.0075,0.1885,1012.3994,0.1291,-396.95105,-396.944276,-396.943332,-396.982087,27.153,-1642.143362316,-1652.113225308,-1661.003145311,-1531.752606545 -gdb_124008,c1c2c(no1)C=CCN2,3.70501,1.60051,1.13754,3.9199,74.3,-0.2132,-0.0316,0.1816,1001.5789,0.115899,-416.80118,-416.794472,-416.793528,-416.832588,26.177,-1560.369526981,-1569.492252823,-1577.789176821,-1456.949141182 -gdb_124009,c1nc2n(n1)C=CCN2,3.86514,1.70773,1.20149,3.7374,73.34,-0.2067,-0.0171,0.1896,961.1687,0.117558,-413.021978,-413.015395,-413.014451,-413.053083,25.459,-1538.047149324,-1547.247686282,-1555.54461028,-1434.076438132 -gdb_124010,c1c2c(n[nH]1)NCC=C2,3.73396,1.60819,1.14166,1.3815,79.65,-0.1791,-0.0003,0.1788,1014.2451,0.129012,-396.959597,-396.952705,-396.951761,-396.990691,27.449,-1647.506681739,-1657.402498669,-1666.292418672,-1537.151693981 -gdb_124011,C1C=Cc2c(n[nH]n2)N1,3.76322,1.65017,1.16354,1.727,75.37,-0.1915,-0.0194,0.1721,983.2326,0.11735,-413.000838,-412.994072,-412.993127,-413.031925,26.344,-1524.781609064,-1533.867311875,-1542.163608364,-1420.79960271 -gdb_124012,c1c2c(no1)NCC=C2,3.76507,1.59587,1.1341,3.6243,75.54,-0.2072,-0.0205,0.1867,1002.9408,0.116168,-416.812529,-416.80589,-416.804946,-416.843614,26.151,-1567.491126622,-1576.657150585,-1584.954074583,-1463.868055416 -gdb_124013,C1C=Cc2c(non2)N1,3.76179,1.63834,1.15326,5.5665,71.51,-0.2227,-0.0477,0.175,974.6955,0.103964,-432.8377,-432.831158,-432.830214,-432.868753,25.384,-1434.681984317,-1443.0196964,-1450.723624393,-1337.41620679 -gdb_124014,C1NC2C1N1N=CC=C21,4.03242,1.58671,1.36144,1.7068,74.51,-0.2324,0.0133,0.2457,937.1049,0.1288,-396.878796,-396.872458,-396.871514,-396.909677,25.099,-1596.80332703,-1607.046783946,-1615.936703949,-1486.314679855 -gdb_124015,C1NC2C1N1N=CN=C21,4.05734,1.63419,1.40993,2.4286,69.53,-0.2506,-0.0024,0.2482,900.55,0.117285,-412.937132,-412.930959,-412.930015,-412.967913,23.944,-1484.80552071,-1494.263336358,-1502.560260356,-1380.631496602 -gdb_124016,C1NC2C1N1N=NC=C21,4.25658,1.5429,1.33005,3.9383,70.67,-0.2463,-0.0044,0.2419,930.8879,0.116537,-412.911915,-412.905666,-412.904722,-412.942766,24.314,-1468.981626257,-1478.391751221,-1486.688675219,-1364.851527779 -gdb_124017,c1c2c(on1)N=CNC2,3.82669,1.65404,1.16321,6.6336,70.36,-0.2102,-0.0295,0.1807,963.3039,0.105298,-432.875587,-432.869168,-432.868224,-432.906641,24.527,-1458.4564178,-1466.87131349,-1474.575241483,-1361.191267782 -gdb_124018,C1NC=[NH+]C2=C1N=N[N-]2,3.79688,1.6772,1.17182,11.9847,73.28,-0.1987,-0.0569,0.1418,953.3072,0.105848,-429.023818,-429.017352,-429.016408,-429.05482,24.926,-1390.59759454,-1398.9823697981,-1406.686297791,-1292.939623888 -gdb_124019,C1c2c(onn2)N=CN1,3.82337,1.69954,1.18523,6.7458,66.75,-0.2246,-0.0474,0.1772,933.3083,0.092722,-448.91751,-448.911144,-448.9102,-448.948471,24.099,-1336.159306263,-1343.718279677,-1350.829211665,-1245.213171875 -gdb_124020,C1c2c(nn[nH]2)N=CN1,3.81806,1.67675,1.1736,7.6679,69.61,-0.2066,-0.0071,0.1995,954.1588,0.105735,-429.053231,-429.04666,-429.045716,-429.084434,24.947,-1409.054516757,-1417.37340357,-1425.077331563,-1311.522675414 -gdb_124021,C1c2c(nno2)N=CN1,3.79766,1.69129,1.17875,6.5047,66.57,-0.217,-0.0406,0.1764,937.1729,0.091763,-448.912113,-448.905463,-448.904519,-448.943307,24.905,-1332.77264019,-1340.153401048,-1347.264333036,-1241.972715399 -gdb_124022,c1c2c(n[nH]1)N=CNC2,3.76349,1.65179,1.15619,4.9552,74.04,-0.1942,0.0089,0.2031,982.078,0.117899,-413.021604,-413.014807,-413.013863,-413.053194,26.069,-1537.812460958,-1546.87871099,-1555.175634988,-1434.146091631 -gdb_124023,C1c2c(n[nH]n2)N=CN1,3.79739,1.70041,1.18313,3.8179,69.63,-0.2085,-0.009,0.1994,948.657,0.106523,-429.064363,-429.057848,-429.056904,-429.095512,24.768,-1416.039946945,-1424.393974262,-1432.097902255,-1318.474220116 -gdb_124024,C1c2c(non2)N=CN1,3.7941,1.69122,1.17837,6.8181,66.14,-0.2381,-0.0449,0.1932,937.5229,0.092861,-448.897884,-448.891548,-448.890604,-448.928927,23.982,-1323.843814629,-1331.421613313,-1338.532545301,-1232.949135979 -gdb_124025,C1OC11CN2N=CC=C12,4.51261,1.33383,1.11444,2.4631,73.23,-0.2438,0.0145,0.2583,1047.7272,0.114697,-416.759355,-416.752589,-416.751645,-416.790809,25.856,-1534.1239630561,-1543.210293376,-1551.507217374,-1430.732442671 -gdb_124026,C1OC11CN2N=CN=C12,4.5473,1.36755,1.14033,3.3091,68.44,-0.2626,-0.0004,0.2622,1014.0859,0.103149,-432.816043,-432.80942,-432.808476,-432.847437,24.725,-1421.092021904,-1429.378905758,-1437.082833751,-1324.0402249461 -gdb_124027,C1OC11CN2N=NC=C12,4.62598,1.32468,1.11462,4.5556,69.11,-0.2608,-0.0047,0.2561,1028.8037,0.102528,-432.792334,-432.785716,-432.784772,-432.823613,24.982,-1406.214411023,-1414.504432422,-1422.208360415,-1309.0904505301 -gdb_124028,C1OC1C1=CN=CN=N1,4.63446,1.18369,1.00567,2.1526,70.17,-0.2429,-0.077,0.1659,1118.0309,0.10235,-432.845356,-432.838394,-432.83745,-432.877427,25.401,-1439.486193221,-1447.5603515241,-1455.264279517,-1342.8592198561 -gdb_124029,C1OC1C1=CN=NC=N1,4.6891,1.17147,0.99956,3.2492,70.29,-0.2417,-0.0767,0.165,1121.8453,0.102403,-432.846247,-432.839298,-432.838354,-432.87829,25.354,-1440.04530374,-1448.12761966,-1455.831547653,-1343.4007601231 -gdb_124030,C1OC1C1=CN=NN=N1,4.77089,1.17482,1.00608,4.5566,66.57,-0.2615,-0.0949,0.1666,1099.8906,0.088666,-448.839239,-448.832157,-448.831213,-448.871499,25.321,-1287.0435493241,-1294.153226294,-1301.264158282,-1196.9125491271 -gdb_124031,C1OC1C1=NC=CN=N1,4.64547,1.21304,1.02703,3.0817,71.11,-0.2418,-0.0774,0.1645,1105.8411,0.102245,-432.844411,-432.837454,-432.83651,-432.876519,25.396,-1438.893197216,-1446.9704930641,-1454.674421057,-1342.289441684 -gdb_124032,C1OC1C1=NC=NN=N1,4.81045,1.21192,1.03398,3.3087,66.9,-0.2597,-0.0968,0.1629,1081.1346,0.089633,-448.869148,-448.862169,-448.861224,-448.901321,24.862,-1305.811716005,-1312.9860264021,-1320.096330881,-1215.626122525 -gdb_124033,C1C=Cc2c([nH]nn2)O1,3.80485,1.66426,1.17242,4.3919,70.84,-0.2073,-0.0198,0.1874,962.3705,0.104152,-432.863405,-432.856874,-432.85593,-432.894589,25.129,-1450.8121031621,-1459.156717844,-1466.860645837,-1353.6285293141 -gdb_124034,C1OC2=C(C=C1)N=NO2,3.01219,1.53346,1.02335,4.7295,75.88,-0.2201,-0.0696,0.1504,1059.9559,0.089218,-452.760052,-452.752384,-452.75144,-452.793607,27.011,-1398.22810398,-1404.9706881851,-1412.0816201731,-1309.269918104 -gdb_124035,c1c2c([nH]n1)OCC=C2,3.7946,1.62844,1.15826,2.4227,74.32,-0.1964,-0.0082,0.1882,988.2335,0.11663,-416.829493,-416.822896,-416.821952,-416.86047,25.948,-1578.1361892981,-1587.3285686391,-1595.625492637,-1474.44534712 -gdb_124036,c1c2c(on1)OCC=C2,3.8199,1.64525,1.16658,4.1967,70.53,-0.2107,-0.0225,0.1881,969.5629,0.103433,-436.682239,-436.6758,-436.674856,-436.71324,24.895,-1498.003917507,-1506.4068905261,-1514.110818519,-1401.065699678 -gdb_124037,c1c2c([nH]n1)C=CCO2,3.77664,1.63077,1.16157,3.1358,75.49,-0.1972,-0.0277,0.1695,986.0132,0.116563,-416.824491,-416.817916,-416.816972,-416.855398,25.965,-1574.99738928,-1584.203573819,-1592.500497817,-1471.262621472 -gdb_124038,C1C=Cc2c(nn[nH]2)O1,3.81265,1.67512,1.18501,5.4973,71.46,-0.2102,-0.0422,0.1679,955.5143,0.104452,-432.862492,-432.856098,-432.855154,-432.893323,24.89,-1450.239187445,-1458.66977086,-1466.373698853,-1352.8341029201 -gdb_124039,c1c2c(on1)C=CCO2,3.78499,1.64664,1.16892,3.5723,71.75,-0.2118,-0.0488,0.163,967.5728,0.103348,-436.673937,-436.667564,-436.66662,-436.704776,24.862,-1492.7943377891,-1501.238726402,-1508.942654395,-1395.754463502 -gdb_124040,C1C=Cc2c(nno2)O1,3.79869,1.69225,1.19137,5.1239,68.26,-0.2237,-0.0677,0.1561,937.9988,0.090772,-452.716834,-452.710493,-452.709549,-452.747668,24.384,-1371.1084200181,-1378.683708666,-1385.794640654,-1280.442782153 -gdb_124041,c1cnn2c1OCC=C2,3.82225,1.7131,1.20562,2.3258,75.02,-0.2164,-0.0187,0.1977,961.7216,0.116229,-416.827299,-416.82081,-416.819866,-416.858256,25.465,-1576.759434552,-1586.019584865,-1594.316508863,-1473.0560421941 -gdb_124042,c1c2c(cnn1)OCO2,4.06484,1.6189,1.16658,4.7054,66.73,-0.231,-0.0328,0.1982,948.8307,0.091939,-452.753115,-452.746833,-452.745889,-452.784296,23.491,-1393.875074047,-1401.487385726,-1408.598317714,-1303.427181805 -gdb_124043,c1c2n(nn1)C=CCO2,3.90959,1.70347,1.20811,4.9966,70.56,-0.2362,-0.0385,0.1977,942.4235,0.104073,-432.859605,-432.853236,-432.852292,-432.890522,24.545,-1448.427568962,-1456.873840102,-1464.577768095,-1351.076450211 -gdb_124044,c1c2c(n[nH]1)C=CCO2,3.73891,1.64674,1.16201,1.0591,75.31,-0.1997,-0.0149,0.1847,986.1475,0.116421,-416.827022,-416.8204,-416.819456,-416.857989,26.162,-1576.585614559,-1585.762306175,-1594.059230173,-1472.888497291 -gdb_124045,c1c2c(no1)C=CCO2,3.75608,1.63922,1.15721,3.4581,71.03,-0.2253,-0.0401,0.1851,973.512,0.103416,-436.676005,-436.669607,-436.668662,-436.706953,24.928,-1494.092026401,-1502.520727289,-1510.224027773,-1397.1205505951 -gdb_124046,c1nc2n(n1)C=CCO2,3.88348,1.75697,1.23131,3.7782,69.31,-0.2308,-0.0309,0.1999,930.2579,0.104929,-432.89127,-432.884959,-432.884015,-432.922166,24.174,-1468.297641447,-1476.780308109,-1484.484236102,-1370.933345007 -gdb_124047,c1c2c(n[nH]1)OCC=C2,3.7581,1.65025,1.16493,2.9654,75.28,-0.2009,-0.0108,0.1902,984.8151,0.116485,-416.832356,-416.825714,-416.82477,-416.863356,26.144,-1579.932747565,-1589.096889001,-1597.393812999,-1476.256338094 -gdb_124048,C1C=Cc2c(n[nH]n2)O1,3.78167,1.69363,1.18601,1.7226,70.96,-0.2143,-0.0301,0.1842,954.8324,0.10486,-432.872345,-432.865848,-432.864904,-432.903347,24.974,-1456.422033622,-1464.7879836101,-1472.4919116031,-1359.124253136 -gdb_124049,c1c2c(no1)OCC=C2,3.78006,1.63942,1.15747,4.5232,71.32,-0.2294,-0.0316,0.1978,973.6668,0.103532,-436.682518,-436.676093,-436.675149,-436.713587,24.863,-1498.178992518,-1506.590750663,-1514.294678656,-1401.283445301 -gdb_124050,C1C=Cc2c(non2)O1,3.77018,1.68205,1.17394,5.4758,67.38,-0.2487,-0.0589,0.1899,947.414,0.091276,-452.706242,-452.699887,-452.698943,-452.737529,24.052,-1364.46184469,-1372.028348212,-1379.1392802,-1274.080468402 -gdb_124051,C1OC2C1N1N=CC=C21,4.18686,1.57304,1.34484,1.749,71.09,-0.2451,0.0069,0.252,926.9352,0.115996,-416.756008,-416.749807,-416.748862,-416.786825,24.215,-1532.023690433,-1541.464563338,-1549.760859827,-1428.2324468151 -gdb_124052,C1OC2C1N1N=CN=C21,4.25332,1.60623,1.37765,3.3411,66.18,-0.2663,-0.0083,0.258,895.9052,0.104407,-432.812564,-432.806514,-432.805569,-432.843294,23.103,-1418.908918093,-1427.555364604,-1435.258665088,-1321.4404551591 -gdb_124053,C1OC2C1N1N=NC=C21,4.41208,1.53451,1.31917,4.1983,67.16,-0.2609,-0.01,0.2509,918.4052,0.103749,-432.788561,-432.782459,-432.781514,-432.819332,23.399,-1403.846819566,-1412.4606356091,-1420.1639360931,-1306.404084501 -gdb_124054,c1c2c([nH]n1)N=COC2,3.91076,1.62127,1.15438,1.6744,69.78,-0.2148,-0.023,0.1918,965.7767,0.105694,-432.895917,-432.889444,-432.8885,-432.927433,24.403,-1471.21367577,-1479.5946859741,-1487.298613967,-1374.23843491 -gdb_124055,c1c2c(on1)N=COC2,3.93989,1.63832,1.16558,4.3753,66.02,-0.2324,-0.0468,0.1856,945.7988,0.092456,-452.744414,-452.738132,-452.737188,-452.775716,23.374,-1388.4151182381,-1396.027429917,-1403.138361905,-1298.0431545851 -gdb_124056,C1c2c([nH]nn2)N=CO1,3.93006,1.66577,1.17854,2.8676,65.65,-0.2301,-0.0372,0.1929,934.5966,0.093447,-448.93015,-448.923871,-448.922927,-448.96134,23.477,-1344.0910200231,-1351.70458672,-1358.815518708,-1253.288585196 -gdb_124057,C1c2c(onn2)N=CO1,3.93096,1.68373,1.1876,4.263,62.43,-0.2475,-0.0648,0.1826,916.2075,0.079741,-468.784338,-468.778074,-468.77713,-468.815541,23.053,-1264.86361621,-1271.598042798,-1278.115978781,-1180.806903133 -gdb_124058,c1c2c([nH]n1)COC=N2,3.8956,1.6166,1.15071,3.504,69.3,-0.2147,-0.0109,0.2038,968.0801,0.105259,-432.888322,-432.881738,-432.880794,-432.920209,24.639,-1466.4477449151,-1474.75910162,-1482.463029613,-1369.7053098941 -gdb_124059,c1c2c(on1)COC=N2,3.90842,1.63539,1.16136,2.4791,65.18,-0.232,-0.0344,0.1976,947.8144,0.092053,-452.738322,-452.731988,-452.731044,-452.769646,23.618,-1384.59233341,-1392.1720146211,-1399.282946609,-1294.234174955 -gdb_124060,C1c2c(nno2)N=CO1,3.88757,1.67036,1.17698,4.0046,63.08,-0.238,-0.0554,0.1826,922.4622,0.078498,-468.781559,-468.774824,-468.77388,-468.813237,24.071,-1263.1197686991,-1269.558638548,-1276.076574531,-1179.361122397 -gdb_124061,c1c2c(n[nH]1)COC=N2,3.86396,1.63843,1.15889,1.5113,69.79,-0.214,-0.0025,0.2116,963.5205,0.105268,-432.89361,-432.887027,-432.886083,-432.925906,24.745,-1469.7660125071,-1478.0779967211,-1485.781924714,-1373.280228667 -gdb_124062,c1c2c(no1)COC=N2,3.8914,1.63116,1.15771,1.6988,66.05,-0.2372,-0.0274,0.2098,948.9994,0.092131,-452.742043,-452.735697,-452.734753,-452.773805,23.652,-1386.9272943991,-1394.499445502,-1401.61037749,-1296.843984886 -gdb_124063,c1c2c(n[nH]1)N=COC2,3.87868,1.63652,1.15923,4.2387,69.69,-0.2186,-0.0075,0.2111,963.9112,0.105307,-432.893842,-432.887255,-432.886311,-432.926445,24.668,-1469.911594595,-1478.221068773,-1485.924996766,-1373.618456018 -gdb_124064,C1c2c(n[nH]n2)N=CO1,3.91056,1.68519,1.18643,2.1652,65.33,-0.2339,-0.0245,0.2094,930.785,0.093803,-448.934553,-448.928241,-448.927296,-448.965918,23.467,-1346.85394215,-1354.44680105,-1361.557105529,-1256.161321398 -gdb_124065,c1c2c(no1)N=COC2,3.9039,1.63065,1.15854,4.8063,65.56,-0.2511,-0.0346,0.2165,949.0489,0.0923,-452.742212,-452.735884,-452.73494,-452.774013,23.506,-1387.03334342,-1394.616789685,-1401.727721673,-1296.974506758 -gdb_124066,C1c2c(non2)N=CO1,3.90412,1.67737,1.18198,4.3929,61.9,-0.2674,-0.06,0.2075,919.5389,0.080056,-468.76638,-468.760228,-468.759284,-468.797608,22.741,-1253.594809588,-1260.399517184,-1266.917453167,-1169.553784236 -gdb_124067,c1cn[nH]c1C2COC2,4.44955,1.1275,1.03311,2.7622,74.01,-0.2364,0.0165,0.2529,1163.2616,0.139304,-418.001837,-417.994472,-417.993528,-418.034429,27.518,-1685.9409804801,-1696.4285383971,-1705.911454405,-1569.892603565 -gdb_124068,c1cnoc1C2COC2,4.91306,1.0317,0.97349,3.5622,71.31,-0.2552,-0.0201,0.2352,1206.073,0.125857,-437.854256,-437.846872,-437.845927,-437.887338,26.732,-1605.6035132461,-1615.1905957481,-1624.079888242,-1496.6001798741 -gdb_124069,c1c([nH]nn1)C2COC2,5.10008,0.96664,0.92166,3.8184,70.3,-0.2565,-0.0064,0.2501,1247.8426,0.12682,-434.036128,-434.028659,-434.027715,-434.069844,26.731,-1558.8547202551,-1568.387836983,-1577.277756986,-1449.8890374231 -gdb_124070,c1c(onn1)C2COC2,5.08517,1.01807,0.96783,3.4771,67.84,-0.2643,-0.0466,0.2177,1190.5656,0.11328,-453.895393,-453.888011,-453.887067,-453.928522,26.3,-1482.8131796351,-1491.5123369021,-1499.8092609001,-1380.216713153 -gdb_124071,c1c(cn[nH]1)C2COC2,4.92417,0.96352,0.91302,3.4434,73.76,-0.2399,0.0175,0.2574,1274.7159,0.139013,-417.999445,-417.991863,-417.990919,-418.032772,27.773,-1684.439978952,-1694.7913674161,-1704.274283424,-1568.8528211521 -gdb_124072,c1c(nn[nH]1)C2COC2,5.02229,0.98256,0.93389,3.2994,70.05,-0.2513,-0.008,0.2433,1237.7847,0.126677,-434.037882,-434.030383,-434.029438,-434.07174,26.802,-1559.9553710411,-1569.469662499,-1578.358954993,-1451.0787944871 -gdb_124073,c1c(con1)C2COC2,4.99468,0.95145,0.90457,1.7368,69.66,-0.2574,-0.0209,0.2364,1267.0828,0.125711,-437.848126,-437.840653,-437.839709,-437.882008,26.731,-1601.7568830761,-1611.288117277,-1620.1780372801,-1493.255556904 -gdb_124074,c1c(nno1)C2COC2,5.03671,0.97202,0.92478,1.9263,66.48,-0.262,-0.0471,0.2149,1230.8377,0.113038,-453.892041,-453.884585,-453.88364,-453.926025,26.314,-1480.7097694671,-1489.3624910681,-1497.6587875571,-1378.6498231801 -gdb_124075,c1nc([nH]n1)C2COC2,4.54507,1.15291,1.05929,2.1475,69.31,-0.2591,0.0025,0.2616,1125.513,0.127894,-434.065586,-434.058412,-434.057468,-434.098098,26.265,-1577.339880377,-1587.05811226,-1595.948032263,-1467.618676709 -gdb_124076,c1nc(on1)C2COC2,5.02078,1.05315,0.99696,1.6587,66.53,-0.2635,-0.0357,0.2278,1168.5285,0.114392,-453.918555,-453.911303,-453.910359,-453.951794,25.567,-1497.3475430931,-1506.12827653,-1514.425200528,-1394.820102601 -gdb_124077,c1c[nH]nc1C2COC2,4.87356,0.99615,0.9407,3.2856,73.97,-0.242,0.0183,0.2603,1249.6068,0.138872,-418.002711,-417.995106,-417.994162,-418.036232,27.857,-1686.489423346,-1696.826379103,-1706.309295111,-1571.024002292 -gdb_124078,c1[nH]nc(n1)C2COC2,5.02688,1.01924,0.96637,3.8743,69.64,-0.2409,-0.0007,0.2401,1211.0096,0.127524,-434.065136,-434.057728,-434.056784,-434.098931,26.532,-1577.057501327,-1586.6288961041,-1595.518816107,-1468.1413917061 -gdb_124079,c1c(n[nH]n1)C2COC2,5.00346,0.99013,0.93994,1.5575,69.73,-0.2515,-0.009,0.2425,1231.362,0.127454,-434.043635,-434.03621,-434.035266,-434.077076,26.546,-1563.565430318,-1573.126157442,-1582.016077445,-1454.427182511 -gdb_124080,C1C(CO1)c2n[nH]nn2,5.16391,1.01363,0.96646,1.8415,66.03,-0.2529,-0.0349,0.218,1191.8644,0.115328,-450.083546,-450.076298,-450.075354,-450.11688,25.524,-1440.0057706731,-1448.788386637,-1457.085310635,-1337.17775337 -gdb_124081,c1conc1C2COC2,4.67788,1.0525,0.98175,1.355,69.91,-0.2576,-0.0139,0.2437,1191.1213,0.125757,-437.85272,-437.845347,-437.844403,-437.885843,26.761,-1604.639659422,-1614.233644523,-1623.123564526,-1495.6620539191 -gdb_124082,c1nc(no1)C2COC2,4.92312,1.06011,0.94648,2.224,65.6,-0.2534,-0.0313,0.2222,1189.0007,0.114235,-453.916434,-453.909125,-453.908181,-453.950023,25.625,-1496.016596504,-1504.7615619281,-1513.0584859261,-1393.7087841621 -gdb_124083,c1c(non1)C2COC2,4.66835,1.06474,0.99165,2.5698,66.08,-0.2696,-0.0485,0.2211,1164.8365,0.113657,-453.87601,-453.868764,-453.86782,-453.909062,25.845,-1470.6501726881,-1479.434671179,-1487.731595177,-1368.005388013 -gdb_124084,C1C(CO1)c2nnon2,5.11805,1.02068,0.9485,1.632,62.73,-0.266,-0.0785,0.1874,1183.3856,0.101121,-469.919337,-469.912027,-469.911083,-469.953724,25.286,-1349.234083787,-1357.089241449,-1364.793169442,-1253.804397594 -gdb_124085,c1cnn(c1)C2COC2,4.89229,1.05051,0.99071,0.847,74.4,-0.2462,0.0132,0.2594,1204.7901,0.138494,-417.997002,-417.989489,-417.988544,-418.030696,27.351,-1682.906974465,-1693.30166105,-1702.783949549,-1567.550112468 -gdb_124086,c1cn(nn1)C2COC2,4.86609,1.08639,1.02077,2.8246,70.21,-0.2631,-0.0073,0.2559,1157.4292,0.12643,-434.033255,-434.025893,-434.024949,-434.066835,26.36,-1557.051886898,-1566.6521470891,-1575.542067092,-1448.000862842 -gdb_124087,c1ncn(n1)C2COC2,5.02292,1.0474,0.99313,1.6751,69.49,-0.2675,-0.0024,0.2651,1183.0866,0.127182,-434.057705,-434.050347,-434.049403,-434.091397,26.07,-1572.394481948,-1581.9972521751,-1590.887172178,-1463.4137389 -gdb_124088,c1nncn1C2COC2,5.0112,1.03036,0.9775,4.7556,69.04,-0.2556,0.0066,0.2623,1192.6157,0.126546,-434.045568,-434.038129,-434.037185,-434.079393,26.42,-1564.778405215,-1574.3303472131,-1583.2202672161,-1455.881120864 -gdb_124089,c1nnnn1C2COC2,4.88814,1.09761,1.03127,4.5751,65.73,-0.2836,-0.0223,0.2612,1130.6335,0.114384,-450.073268,-450.066018,-450.065074,-450.10673,25.411,-1433.556233171,-1442.337594117,-1450.634518115,-1330.80853702 -gdb_124090,c1cnn(n1)C2COC2,5.03069,1.07694,1.01908,1.4518,70.93,-0.2565,-0.0122,0.2443,1165.6135,0.127225,-434.041296,-434.034072,-434.033128,-434.074221,26.06,-1562.097686767,-1571.7845432,-1580.674463203,-1452.635644316 -gdb_124091,c1nnn(n1)C2COC2,5.14636,1.07532,1.02239,2.4577,66.57,-0.267,-0.0355,0.2315,1144.8276,0.11504,-450.07885,-450.071711,-450.070767,-450.111946,25.156,-1437.058988409,-1445.910002854,-1454.206926852,-1334.0816239641 -gdb_124092,C1C(CO1)n2nnnn2,5.25736,1.06949,1.02163,3.5748,62.82,-0.2799,-0.0564,0.2235,1127.2308,0.102218,-466.099544,-466.092478,-466.091533,-466.132517,24.522,-1301.440488311,-1309.4481306601,-1317.1514311441,-1204.7633142261 -gdb_124093,c1c2c([nH]n1)OCOC2,3.72378,1.59049,1.14934,1.924,66.16,-0.2173,0.0311,0.2484,989.4501,0.116924,-453.955252,-453.948679,-453.947735,-453.986252,25.62,-1520.375240866,-1529.582052914,-1537.878976912,-1416.442807723 -gdb_124094,c1c2c([nH]n1)COCO2,3.7033,1.59117,1.14808,2.7863,66.5,-0.2165,0.015,0.2315,989.6951,0.116798,-453.949648,-453.943064,-453.94212,-453.98066,25.64,-1516.8586804301,-1526.058589879,-1534.355513877,-1412.933777395 -gdb_124095,c1c2c(on1)COCO2,3.71025,1.60963,1.15834,2.5759,63.08,-0.2351,-0.0178,0.2172,969.4792,0.103596,-473.799824,-473.793472,-473.792528,-473.830706,24.537,-1435.1137105091,-1443.570649302,-1451.274577295,-1337.844795437 -gdb_124096,C1c2c(nn[nH]2)OCO1,3.74219,1.63428,1.17409,5.0982,62.87,-0.2328,-0.0103,0.2224,957.5954,0.104708,-469.987604,-469.981232,-469.980288,-470.018477,24.54,-1392.0722406901,-1400.516001794,-1408.219929787,-1294.437487871 -gdb_124097,C1c2c(nno2)OCO1,3.72951,1.65193,1.18194,3.9841,59.88,-0.2475,-0.0483,0.1992,939.1231,0.090956,-489.842582,-489.836259,-489.835315,-489.873426,24.135,-1313.3405689871,-1320.926525288,-1328.037457276,-1222.4251825401 -gdb_124098,c1c2c(on1)OCOC2,3.74848,1.60839,1.1609,3.7762,62.81,-0.235,-0.002,0.233,969.0151,0.103837,-473.808189,-473.801833,-473.800889,-473.839089,24.474,-1440.3628232941,-1448.8172520511,-1456.521180044,-1343.105203384 -gdb_124099,C1c2c(onn2)OCO1,3.70448,1.64982,1.17834,4.011,60.26,-0.2482,-0.0347,0.2134,941.9511,0.090563,-489.849817,-489.843213,-489.842269,-489.880934,24.709,-1317.880596602,-1325.290222874,-1332.4011548621,-1227.1365201121 -gdb_124100,c1c2c(cnn1)COC2,3.95191,1.50036,1.10283,2.9115,72.79,-0.2353,-0.0467,0.1886,1020.6234,0.115563,-416.823129,-416.816401,-416.815456,-416.855287,24.983,-1574.142722022,-1583.252897684,-1591.549194173,-1471.1929679731 -gdb_124101,c1c2c(n[nH]1)OCOC2,3.69969,1.611,1.15784,3.4574,66.35,-0.2232,0.0176,0.2408,984.9705,0.116831,-453.957228,-453.950659,-453.949715,-453.988196,25.698,-1521.61519865,-1530.824520734,-1539.121444732,-1417.6626852191 -gdb_124102,c1c2c(no1)OCOC2,3.72452,1.60272,1.15583,4.1029,62.61,-0.2564,-0.0131,0.2433,971.0572,0.103822,-473.806335,-473.800007,-473.799062,-473.837208,24.474,-1439.1994216081,-1447.671420617,-1455.374721101,-1341.924858955 -gdb_124103,c1c2c(n[nH]1)COCO2,3.67652,1.6117,1.15595,1.8647,66.56,-0.2165,0.0152,0.2317,985.5024,0.116696,-453.952865,-453.946298,-453.945354,-453.983819,25.788,-1518.877376883,-1528.087953985,-1536.384877983,-1414.916078326 -gdb_124104,C1c2c(n[nH]n2)OCO1,3.72101,1.65824,1.18415,1.5513,62.4,-0.2394,-0.0099,0.2295,952.0952,0.105224,-469.997637,-469.991261,-469.990316,-470.028482,24.53,-1398.368038487,-1406.809289555,-1414.5125900391,-1300.715715416 -gdb_124105,c1c2c(no1)COCO2,3.70156,1.60402,1.15437,2.3669,62.9,-0.2382,-0.0179,0.2203,971.2618,0.103575,-473.801185,-473.794844,-473.7939,-473.832046,24.638,-1435.967750258,-1444.4315916501,-1452.1355196431,-1338.6856574971 -gdb_124106,C1c2c(non2)OCO1,3.7149,1.6485,1.17854,4.1766,59.1,-0.2748,-0.0482,0.2266,941.7735,0.091489,-489.829829,-489.82362,-489.822676,-489.860619,23.742,-1305.3379467101,-1312.995439037,-1320.1063710251,-1214.388674777 -gdb_124107,CC#Cc1c(cn[nH]1)C,3.35262,0.97878,0.76481,2.828,89.94,-0.2154,-0.0075,0.2079,1475.9345,0.13613,-380.884268,-380.874795,-380.873851,-380.921049,32.451,-1748.8412276221,-1758.0066240761,-1767.489540084,-1635.6775095801 -gdb_124108,CC#Cc1c(cno1)C,3.36127,0.99055,0.77245,3.8348,86.85,-0.2301,-0.0324,0.1977,1451.5801,0.122991,-400.733979,-400.724796,-400.723852,-400.770118,31.35,-1666.8044660161,-1675.2632873361,-1684.153207339,-1559.9754513291 -gdb_124109,CC#Cc1c(nn[nH]1)C,3.485,0.97003,0.76605,4.9525,85.97,-0.2292,-0.023,0.2062,1456.2581,0.123915,-396.922853,-396.913547,-396.912603,-396.959962,31.474,-1624.449491043,-1632.8305012471,-1641.72042125,-1517.8689699201 -gdb_124110,CC#Cc1c(nno1)C,3.4998,0.98121,0.77374,4.9862,83.24,-0.244,-0.0522,0.1918,1431.6266,0.110557,-416.777777,-416.768691,-416.767747,-416.813896,30.749,-1545.6839338541,-1553.3144432941,-1561.611367292,-1445.2197429541 -gdb_124111,CC#Cc1cn[nH]c1C,3.45759,0.95818,0.75736,2.658,88.47,-0.2092,0.0114,0.2205,1485.3738,0.136182,-380.885875,-380.876458,-380.875514,-380.922169,32.465,-1749.8496345851,-1759.0501715431,-1768.533087551,-1636.3803196601 -gdb_124112,CC#Cc1c([nH]nn1)C,3.46038,0.97849,0.77013,4.7325,84.75,-0.2221,-0.0026,0.2195,1451.5963,0.124052,-396.920764,-396.911593,-396.910649,-396.956566,31.405,-1623.1386247421,-1631.6043486611,-1640.494268664,-1515.7379493561 -gdb_124113,CC#Cc1cnoc1C,3.51832,0.95057,0.75543,3.5454,84.54,-0.2261,-0.0164,0.2096,1473.0911,0.122922,-400.738024,-400.728807,-400.727863,-400.77494,31.471,-1669.3427399211,-1677.7802259351,-1686.670145938,-1563.0012997271 -gdb_124114,CC#Cc1c(onn1)C,3.50472,0.97128,0.7678,4.5288,81.47,-0.2353,-0.0374,0.1979,1439.7592,0.110324,-416.779278,-416.770144,-416.769199,-416.815732,31.019,-1546.625824863,-1554.2262138711,-1562.5225103601,-1446.3718494781 -gdb_124115,CC#Cc1c(cn[nH]1)N,3.49666,0.979,0.76927,3.0495,87.54,-0.1907,-0.003,0.1877,1445.6624,0.125462,-396.928964,-396.919847,-396.918902,-396.964035,32.327,-1628.284198542,-1636.7838079471,-1645.673100441,-1520.4248140771 -gdb_124116,CC#Cc1c(cno1)N,3.50316,0.98969,0.77617,4.3833,84.76,-0.2054,-0.0278,0.1777,1422.5146,0.112302,-416.778625,-416.769751,-416.768807,-416.813886,31.118,-1546.216061486,-1553.9796028341,-1562.276526832,-1445.2134678641 -gdb_124117,CC#Cc1c(nn[nH]1)N,3.64217,0.96828,0.76921,4.6619,83.84,-0.2023,-0.0191,0.1833,1428.8458,0.113496,-412.971163,-412.962305,-412.96136,-413.006283,31.189,-1506.160279489,-1513.9332334721,-1522.2295299611,-1404.7090169321 -gdb_124118,CC#Cc1c(nno1)N,3.65729,0.97902,0.77661,5.1416,81.46,-0.2156,-0.0486,0.167,1404.7837,0.100037,-432.824645,-432.815908,-432.814964,-432.85974,30.383,-1426.489854322,-1433.45018415,-1441.154112143,-1331.7604681731 -gdb_124119,CC#Cc1cn[nH]c1N,3.62845,0.96069,0.76418,3.3956,85.18,-0.195,0.0252,0.2203,1451.5767,0.125496,-396.93268,-396.92357,-396.922626,-396.967763,32.271,-1630.616021986,-1639.120023954,-1648.009943957,-1522.7641676291 -gdb_124120,CC#Cc1c([nH]nn1)N,3.62373,0.98079,0.77653,5.4416,81.84,-0.2064,0.0092,0.2155,1418.5036,0.113223,-412.966888,-412.957992,-412.957048,-413.00172,31.297,-1503.477678514,-1511.226787155,-1519.523711153,-1401.845693365 -gdb_124121,CC#Cc1cnoc1N,3.70968,0.95241,0.76187,4.0254,81.64,-0.2035,0.0064,0.2099,1439.9361,0.11229,-416.78967,-416.780803,-416.779859,-416.824707,31.361,-1553.146898391,-1560.914832302,-1569.2117563,-1452.0037427531 -gdb_124122,CC#CC1=C(N)ON=N1,2.4063,1.08517,0.75146,4.8763,82.53,-0.215,-0.0624,0.1526,1436.2343,0.097928,-432.856644,-432.846493,-432.845549,-432.893349,33.659,-1446.5695148131,-1452.6425469151,-1460.3464749081,-1352.8504181541 -gdb_124123,CC#Cc1c(nn[nH]1)O,3.69622,0.96409,0.76832,3.5147,79.66,-0.2172,-0.025,0.1921,1415.1331,0.10125,-432.848375,-432.839863,-432.838919,-432.883267,29.769,-1441.380642892,-1448.482162245,-1456.186090238,-1346.5238724161 -gdb_124124,CC#Cc1cn[nH]c1O,3.72433,0.96169,0.76799,2.7604,80.65,-0.2057,0.0231,0.2288,1428.2804,0.113144,-416.811089,-416.802307,-416.801363,-416.846152,31,-1566.5875136621,-1574.408785838,-1582.705709836,-1465.4606732581 -gdb_124125,CC#Cc1cc(n[nH]1)C,6.82156,0.72102,0.65743,2.4872,91.82,-0.2181,-0.0082,0.2099,1709.1789,0.136021,-380.886551,-380.877154,-380.87621,-380.92263,32.565,-1750.2738306691,-1759.4869178071,-1768.969833815,-1636.6696013091 -gdb_124126,CC#Cc1cc(no1)C,7.05835,0.72802,0.66543,3.372,88.58,-0.2341,-0.0321,0.202,1680.0817,0.122879,-400.736949,-400.7278,-400.726856,-400.77319,31.462,-1668.6681677461,-1677.1483243721,-1686.038244375,-1561.9031589771 -gdb_124127,CC#Cc1cc(n[nH]1)N,6.98326,0.72525,0.66031,2.2326,88.27,-0.1998,-0.006,0.1938,1664.5856,0.125355,-396.934797,-396.925679,-396.924735,-396.970217,32.398,-1631.9444585391,-1640.4434404351,-1649.333360438,-1524.3040747151 -gdb_124128,CC#Cc1cc(no1)N,7.18038,0.73349,0.66883,3.416,84.94,-0.2247,-0.0283,0.1964,1634.6862,0.11233,-416.78604,-416.777205,-416.776261,-416.82216,31.121,-1550.8690407211,-1558.65705492,-1566.953978918,-1450.4054773301 -gdb_124129,CC#Cc1cc(n[nH]1)O,7.11933,0.72452,0.66031,2.6965,83.44,-0.2156,-0.012,0.2036,1636.1702,0.113,-416.814759,-416.80595,-416.805006,-416.850432,31.119,-1568.8904716921,-1576.6948011251,-1584.991725123,-1468.1464117781 -gdb_124130,CC#Cc1cc(no1)O,7.32903,0.73255,0.66877,2.5146,80.42,-0.2364,-0.0354,0.201,1606.977,0.100088,-436.66453,-436.656064,-436.65512,-436.699527,29.69,-1486.8913606261,-1494.0223729021,-1501.7263008951,-1392.4606687611 -gdb_124131,CC#Cc1ccnn1C,3.73713,0.98599,0.78791,2.8762,90.1,-0.2181,-0.0096,0.2085,1437.0421,0.136151,-380.878578,-380.869231,-380.868287,-380.915354,31.821,-1745.2707014121,-1754.5151640001,-1763.998080008,-1632.1038458251 -gdb_124132,CC#Cc1cnn(c1)C,6.57456,0.72639,0.65956,2.2693,90.85,-0.2095,0.0103,0.2199,1699.6274,0.136044,-380.877308,-380.867878,-380.866933,-380.915236,31.945,-1744.4737649821,-1753.6661443231,-1763.148432822,-1632.0297997631 -gdb_124133,CC#Cc1cn(nn1)C,7.01669,0.73556,0.6714,4.3141,86.95,-0.2243,-0.0044,0.2199,1662.1986,0.123973,-396.912921,-396.903766,-396.902822,-396.949232,30.965,-1618.217071655,-1626.6928357181,-1635.582755721,-1511.1357983501 -gdb_124134,CC#Cc1cncnn1,5.96321,0.85725,0.75303,3.4996,85.16,-0.2362,-0.0747,0.1615,1451.2631,0.101211,-395.715416,-395.70731,-395.706366,-395.750045,27.869,-1494.623526524,-1501.9804420401,-1509.684370033,-1399.8577448531 -gdb_124135,CC#Cc1cnncn1,6.12775,0.84553,0.74647,4.4546,85.28,-0.2382,-0.0817,0.1565,1459.0188,0.101313,-395.716512,-395.708419,-395.707474,-395.751103,27.791,-1495.3112763881,-1502.676349521,-1510.379650005,-1400.5216493751 -gdb_124136,CC#Cc1cnnn1C,3.78312,0.98307,0.78803,5.3035,85.38,-0.2336,-0.0248,0.2088,1417.6164,0.124132,-396.915453,-396.906307,-396.905363,-396.952317,30.869,-1619.8059244431,-1628.2873360871,-1637.17725609,-1513.0716636151 -gdb_124137,CC#Cc1cnnnn1,6.21842,0.84928,0.75072,6.4154,81.67,-0.2536,-0.0976,0.156,1434.851,0.087519,-411.709722,-411.701474,-411.70053,-411.744892,27.769,-1342.446318934,-1348.8249479191,-1355.9358799071,-1254.3973935991 -gdb_124138,CC#Cc1c[nH]nc1C,3.5037,0.96081,0.76116,1.8512,88.03,-0.2104,0.0108,0.2212,1478.4897,0.136016,-380.88597,-380.87657,-380.875626,-380.922514,32.632,-1749.90924794,-1759.1204525511,-1768.603368559,-1636.596810265 -gdb_124139,CC#Cc1c[nH]nc1N,3.67844,0.96292,0.76741,1.6698,85.23,-0.1946,0.0127,0.2073,1446.5247,0.125437,-396.935522,-396.926453,-396.925509,-396.970544,32.479,-1632.399402564,-1640.929132401,-1649.819052404,-1524.5092701581 -gdb_124140,CC#Cc1c[nH]nc1O,3.70637,0.95656,0.76395,1.9048,81.12,-0.2056,0.0086,0.2142,1438.341,0.11311,-416.812816,-416.804039,-416.803095,-416.847957,31.133,-1567.671221705,-1575.495631426,-1583.792555424,-1466.5933270031 -gdb_124141,CC#Cc1conc1C,3.50631,0.9572,0.75902,3.4385,83.42,-0.2306,-0.017,0.2136,1464.8874,0.122941,-400.736245,-400.727085,-400.726141,-400.772689,31.538,-1668.2264014101,-1676.699655437,-1685.58957544,-1561.5887769681 -gdb_124142,CC#Cc1conc1N,3.69457,0.96008,0.7662,3.8214,80.44,-0.2241,-0.0135,0.2106,1431.1989,0.112475,-416.786595,-416.777806,-416.776862,-416.821409,31.247,-1551.217308216,-1559.0341878291,-1567.331111827,-1449.9342180711 -gdb_124143,CC#Cc1conc1O,3.72201,0.95389,0.76291,2.2517,76.6,-0.2307,-0.0194,0.2113,1423.1405,0.100209,-436.662261,-436.653775,-436.652831,-436.697631,29.728,-1485.4675427051,-1492.5860048011,-1500.289932794,-1391.2709116971 -gdb_124144,CC#Cc1[nH]nc(n1)C,6.55072,0.75275,0.68089,3.1471,86.6,-0.2347,-0.0223,0.2123,1644.1675,0.124536,-396.948714,-396.939567,-396.938622,-396.984602,31.294,-1640.677501292,-1649.1582854271,-1658.047577921,-1533.33079168 -gdb_124145,CC#Cc1nc(no1)C,6.79456,0.75953,0.68903,2.5119,83,-0.2575,-0.0476,0.2099,1615.9783,0.111326,-416.800655,-416.791691,-416.790747,-416.83741,30.297,-1560.0400847561,-1567.7471502941,-1576.0440742921,-1459.97498958 -gdb_124146,CC#Cc1[nH]nc(n1)N,6.70095,0.75881,0.68499,2.6272,83.37,-0.2084,-0.0195,0.1888,1598.8058,0.114009,-412.999956,-412.991139,-412.990195,-413.035409,31.052,-1524.228146126,-1532.026827978,-1540.3237519761,-1422.9858440661 -gdb_124147,CC#Cc1nc(no1)N,6.90352,0.76702,0.6937,2.4252,79.56,-0.234,-0.0432,0.1908,1569.7512,0.100866,-432.852562,-432.84394,-432.842995,-432.888092,29.994,-1444.008023075,-1451.040516438,-1458.743816922,-1349.551603341 -gdb_124148,CC#Cc1[nH]nc(n1)O,6.74135,0.75889,0.68502,4.0652,78.54,-0.2268,-0.0282,0.1987,1571.2515,0.101759,-432.877409,-432.868935,-432.86799,-432.912364,29.596,-1459.599739198,-1466.7251038931,-1474.4284043771,-1364.7825017891 -gdb_124149,CC#Cc1nc(no1)O,6.95927,0.76666,0.69358,4.3099,75.04,-0.2535,-0.0538,0.1997,1543.1252,0.088504,-452.727614,-452.719287,-452.718342,-452.763415,28.54,-1377.8729670381,-1384.2020228121,-1391.3123272911,-1290.324166376 -gdb_124150,CC#Cc1nccnn1,5.95461,0.87313,0.7651,2.1379,85.52,-0.2354,-0.0713,0.1641,1437.844,0.101038,-395.713508,-395.705393,-395.704449,-395.748524,27.876,-1493.426239352,-1500.7775072871,-1508.48143528,-1398.903303664 -gdb_124151,CC#Cc1ncnn1C,3.74698,1.00562,0.80082,3.9111,84.97,-0.2364,-0.0234,0.213,1403.6315,0.124832,-396.939263,-396.930183,-396.929239,-396.975358,30.56,-1634.746913733,-1643.2697409711,-1652.159660974,-1527.5300984841 -gdb_124152,CC#Cc1ncnnn1,6.25383,0.86827,0.76606,4.2374,81.03,-0.2521,-0.0946,0.1574,1415.3632,0.088431,-411.738829,-411.730674,-411.72973,-411.774399,27.315,-1360.711223397,-1367.1482107191,-1374.2591427071,-1272.9133016621 -gdb_124153,CC#Cc1ccn(n1)C,5.83616,0.76363,0.68105,1.9459,91.02,-0.2133,0.0042,0.2175,1656.5399,0.135875,-380.876006,-380.86658,-380.865636,-380.913783,31.974,-1743.656748264,-1752.851637641,-1762.334553649,-1631.1180291861 -gdb_124154,CC#Cc1ncn(n1)C,6.22362,0.7714,0.69229,2.3953,86.05,-0.2274,-0.0072,0.2202,1620.8019,0.124593,-396.936606,-396.927496,-396.926551,-396.973063,30.704,-1633.07962232,-1641.5836242881,-1650.472916782,-1526.0899653291 -gdb_124155,CC#Cc1cnn(n1)C,6.33398,0.75886,0.68353,0.3939,86.92,-0.2273,-0.0133,0.2141,1634.432,0.124469,-396.919884,-396.910686,-396.909741,-396.957077,30.703,-1622.586416822,-1631.035197998,-1639.924490492,-1516.0586064551 -gdb_124156,CC#Cc1nnn(n1)C,6.77584,0.76697,0.69501,2.4269,82.45,-0.2459,-0.0278,0.218,1599.2969,0.112362,-412.957999,-412.949044,-412.9481,-412.994605,29.768,-1497.899751013,-1505.6118366231,-1513.9087606211,-1397.38096683 -gdb_124157,CC#Cc1[nH]c(=O)[nH]n1,6.45215,0.76518,0.687,3.9812,78.63,-0.2186,-0.0263,0.1922,1564.5423,0.101509,-432.891628,-432.883018,-432.882074,-432.9271,29.841,-1468.5222896691,-1475.56231314,-1483.266241133,-1374.0294744131 -gdb_124158,CC#Cc1cc([nH]n1)C,6.5305,0.72669,0.6593,2.3849,90.24,-0.2142,0.0057,0.2199,1706.7389,0.135941,-380.883521,-380.874049,-380.873105,-380.920674,32.543,-1748.372478399,-1757.5385023621,-1767.02141837,-1635.4421937051 -gdb_124159,CC#Cc1nc([nH]n1)C,6.2735,0.75897,0.68283,2.2762,85.26,-0.2262,-0.0051,0.2211,1641.9337,0.124332,-396.946367,-396.937077,-396.936133,-396.982978,31.359,-1639.204737669,-1647.595788017,-1656.48570802,-1532.3117170641 -gdb_124160,CC#Cc1cc([nH]n1)N,6.67843,0.73019,0.66178,3.142,86.42,-0.2043,0.0102,0.2145,1663.4133,0.125094,-396.928477,-396.919242,-396.918298,-396.964427,32.447,-1627.978601659,-1636.404165002,-1645.294085005,-1520.6707976051 -gdb_124161,CC#Cc1nc([nH]n1)N,6.40409,0.76509,0.68699,2.8906,81.58,-0.2147,0.0006,0.2152,1596.7647,0.113731,-412.99618,-412.987256,-412.986312,-413.032111,31.199,-1521.858672142,-1529.590210531,-1537.887134529,-1420.916319384 -gdb_124162,CC#Cc1nc([nH]n1)O,6.51888,0.76434,0.68706,1.2915,76.75,-0.2251,-0.0059,0.2191,1569.2136,0.10157,-432.87594,-432.867401,-432.866456,-432.91191,29.726,-1458.677928477,-1465.762505087,-1473.4658055711,-1364.497612703 -gdb_124163,CC#Cc1c(c[nH]n1)C,3.38414,0.99014,0.77337,1.9237,88.06,-0.2149,0.0047,0.2196,1462.9057,0.135977,-380.881583,-380.872135,-380.871191,-380.918606,32.564,-1747.156365957,-1756.3374501361,-1765.820366144,-1634.1445050931 -gdb_124164,CC#Cc1c(c[nH]n1)N,3.54038,0.99332,0.78029,2.3127,85.6,-0.1936,0.0059,0.1995,1429.3789,0.125343,-396.926036,-396.916937,-396.915993,-396.961192,32.388,-1626.44685219,-1634.9577567571,-1643.84767676,-1518.64080599 -gdb_124165,CC#Cc1c(n[nH]n1)C,3.50705,0.98213,0.77465,1.0098,83.81,-0.2284,-0.0133,0.2151,1443.5008,0.12447,-396.92658,-396.917338,-396.916394,-396.964127,31.316,-1626.788217086,-1635.209387866,-1644.0993078691,-1520.4825449051 -gdb_124166,CC#Cc1c(n[nH]n1)N,3.68056,0.98395,0.78076,1.811,81.42,-0.2073,-0.011,0.1963,1411.6654,0.113899,-412.975406,-412.966557,-412.965613,-413.01024,31.198,-1508.822800176,-1516.6014017401,-1524.8983257381,-1407.1920700451 -gdb_124167,CC#Cc1c(n[nH]n1)O,3.71688,0.97751,0.77772,0.7228,77.43,-0.2201,-0.0163,0.2038,1402.4814,0.101511,-432.851149,-432.842588,-432.841644,-432.88605,29.863,-1443.121352858,-1450.19212427,-1457.896052263,-1348.2702299631 -gdb_124168,CC#CC1=NOC(=N)O1,6.51101,0.78958,0.7073,3.9656,75.76,-0.2485,-0.0537,0.1949,1524.152,0.087733,-452.708545,-452.700227,-452.699282,-452.744063,28.481,-1365.9069979171,-1372.241701272,-1379.352005751,-1278.1806122081 -gdb_124169,CC#Cc1[nH]c(=O)on1,6.72098,0.76465,0.68951,6.7273,73.51,-0.2506,-0.0468,0.2038,1544.5908,0.088501,-452.745799,-452.737432,-452.736488,-452.781233,28.661,-1389.284218203,-1395.588173617,-1402.6991056051,-1301.505121738 -gdb_124170,CC#Cc1noc(=O)o1,6.63098,0.78651,0.70622,5.7639,70.25,-0.2717,-0.0616,0.2101,1502.0148,0.075869,-472.615617,-472.607517,-472.606572,-472.651067,27.251,-1319.8647800601,-1325.447727633,-1331.9650361071,-1238.833287872 -gdb_124171,CC#Cc1cc(on1)C,6.87762,0.72643,0.66246,3.1155,85.96,-0.241,-0.0231,0.2179,1684.03,0.12278,-400.735616,-400.726385,-400.725441,-400.773025,31.51,-1667.831698249,-1676.260399137,-1685.15031914,-1561.7996199921 -gdb_124172,CC#Cc1nc(on1)C,6.64111,0.75667,0.68508,1.4795,80.95,-0.252,-0.0346,0.2174,1621.7601,0.111175,-416.800239,-416.791154,-416.79021,-416.836987,30.385,-1559.779041012,-1567.410177961,-1575.7071019591,-1459.7095532731 -gdb_124173,CC#Cc1cc(on1)N,7.06913,0.73138,0.66595,3.5854,82.54,-0.2177,-0.0129,0.2048,1638.0466,0.112015,-416.785174,-416.776232,-416.775288,-416.821782,31.449,-1550.325617927,-1558.046488663,-1566.343412661,-1450.168278928 -gdb_124174,CC#Cc1nc(on1)N,6.82191,0.76368,0.69003,2.3175,77.37,-0.2365,-0.0224,0.2141,1574.6398,0.100699,-432.854675,-432.84599,-432.845046,-432.890307,30.229,-1445.333949592,-1452.326909888,-1460.0308378811,-1350.9415357761 -gdb_124175,CC#Cc1c(con1)C,3.39601,0.98643,0.77173,3.5197,83.36,-0.2445,-0.0252,0.2194,1448.5235,0.122919,-400.730951,-400.721747,-400.720803,-400.767903,31.457,-1664.904368764,-1673.350012395,-1682.239932398,-1558.585518894 -gdb_124176,CC#Cc1c(con1)N,3.55937,0.99047,0.77932,4.1991,80.89,-0.2152,-0.0244,0.1908,1413.863,0.112221,-416.774738,-416.765858,-416.764914,-416.809702,31.282,-1543.7769340031,-1551.536710297,-1559.833634295,-1442.5879702081 -gdb_124177,CC#Cc1c(non1)C,3.50716,0.97954,0.77305,4.8014,79.56,-0.2584,-0.0497,0.2088,1429.572,0.110812,-416.759321,-416.750293,-416.749348,-416.796179,30.572,-1534.10262775,-1541.769532712,-1550.0658292011,-1434.1021660011 -gdb_124178,CC#Cc1c(non1)N,3.69179,0.98255,0.78029,5.4756,76.92,-0.2408,-0.046,0.1948,1395.9367,0.100293,-432.808769,-432.800125,-432.799181,-432.843527,30.339,-1416.527521438,-1423.546209603,-1431.250137596,-1321.586664756 -gdb_124179,CC#CCc1ccn[nH]1,4.68038,0.82966,0.71093,3.0314,82.4,-0.2297,0.031,0.2607,1560.4218,0.136827,-380.872403,-380.863346,-380.862402,-380.909683,31.303,-1741.3958333371,-1750.8222735351,-1760.305189543,-1628.545242286 -gdb_124180,CC#CCc1ccno1,4.25301,0.7954,0.74756,2.9497,79.25,-0.2518,-0.0106,0.2412,1549.3708,0.123543,-400.721948,-400.71304,-400.712096,-400.758633,30.39,-1659.2549052371,-1667.8862915321,-1676.776211535,-1552.7685104641 -gdb_124181,CC#CCc1cnn[nH]1,4.82475,0.8224,0.70921,5.3481,78.36,-0.2474,0.0077,0.2551,1541.3058,0.124717,-396.908083,-396.89918,-396.898236,-396.945001,30.279,-1615.181183113,-1623.8150794441,-1632.704999447,-1508.4808077711 -gdb_124182,CC#CCc1cnno1,5.26227,0.77383,0.68028,4.5421,75.05,-0.2651,-0.0365,0.2286,1580.0091,0.110864,-416.765239,-416.756359,-416.755414,-416.801669,30.034,-1537.8162260121,-1545.576002306,-1553.872298795,-1437.5471904111 -gdb_124183,CC#CCc1c[nH]nc1,4.51903,0.76967,0.69427,2.0566,82.05,-0.2327,0.0238,0.2565,1618.6047,0.136779,-380.868074,-380.858981,-380.858037,-380.904902,31.447,-1738.679346876,-1748.0831967501,-1757.566112758,-1625.5451217571 -gdb_124184,CC#CCc1c[nH]nn1,5.15756,0.77768,0.68145,4.3932,77.97,-0.2465,0.0008,0.2473,1594.6042,0.124569,-396.908314,-396.899423,-396.898478,-396.944407,30.484,-1615.3261376921,-1623.9675641311,-1632.856856625,-1508.1080674251 -gdb_124185,CC#CCc1cnoc1,4.45102,0.76829,0.69905,3.247,78.14,-0.2511,-0.0106,0.2405,1596.8353,0.12363,-400.718291,-400.709402,-400.708458,-400.75479,30.361,-1656.9601048241,-1665.6034137901,-1674.493333793,-1550.3569933771 -gdb_124186,CC#CCc1conn1,5.11529,0.77862,0.68144,4.1891,74.39,-0.2599,-0.0379,0.222,1577.2139,0.111022,-416.763251,-416.75444,-416.753496,-416.79914,29.915,-1536.5687381201,-1544.3718125351,-1552.668736533,-1435.9602201501 -gdb_124187,CC#CCc1[nH]ncn1,4.90249,0.83187,0.71749,3.7049,77.62,-0.2541,0.0161,0.2702,1530.3624,0.125491,-396.93731,-396.928516,-396.927572,-396.9731,30.043,-1633.5213886561,-1642.2236834681,-1651.113603471,-1526.1131831621 -gdb_124188,CC#CCc1ncno1,4.55742,0.81336,0.74602,1.9211,74.48,-0.2606,-0.0256,0.235,1515.1026,0.112091,-416.78679,-416.778055,-416.777111,-416.823227,29.223,-1551.3396724711,-1559.1904375701,-1567.487361568,-1451.075029433 -gdb_124189,CC#CCc1cc[nH]n1,4.75491,0.77494,0.69479,2.0573,82.21,-0.2356,0.0239,0.2595,1612.3213,0.136597,-380.871626,-380.862528,-380.861584,-380.909096,31.555,-1740.908258844,-1750.3089711731,-1759.791887181,-1628.176894503 -gdb_124190,CC#CCc1nc[nH]n1,4.42211,0.78677,0.74562,2.4457,78.16,-0.2402,0.0086,0.2488,1551.8754,0.125274,-396.933418,-396.924533,-396.923589,-396.970961,30.213,-1631.0791236281,-1639.7243151211,-1648.614235124,-1524.7709414111 -gdb_124191,CC#CCc1cn[nH]n1,5.01948,0.78599,0.68844,0.6694,77.68,-0.2482,-0.0039,0.2443,1584.5432,0.125186,-396.913223,-396.904293,-396.903349,-396.950741,30.233,-1618.4065793731,-1627.023532961,-1635.913452964,-1512.0827094311 -gdb_124192,CC#CCc1ccon1,4.63217,0.77463,0.70431,3.1128,78.36,-0.2527,-0.0091,0.2436,1586.4014,0.123535,-400.722117,-400.713255,-400.712311,-400.758402,30.453,-1659.3609542581,-1668.0212059671,-1676.91112597,-1552.6235558851 -gdb_124193,CC#CCc1ncon1,4.49589,0.79029,0.74087,1.3469,74.3,-0.253,-0.0261,0.2269,1532.5119,0.112114,-416.785594,-416.776882,-416.775938,-416.822764,29.237,-1550.589171707,-1558.4543695131,-1566.751293511,-1450.7844927661 -gdb_124194,CC#CCc1cnon1,4.65861,0.78478,0.70504,4.0767,74.42,-0.2639,-0.0438,0.2201,1558.3276,0.111415,-416.746047,-416.73729,-416.736346,-416.782422,29.539,-1525.773073284,-1533.610033185,-1541.9069571831,-1425.4695246881 -gdb_124195,CC#CCc1nnon1,4.46396,0.7953,0.74474,2.9397,71.35,-0.2645,-0.0711,0.1935,1508.6604,0.099029,-432.788805,-432.780123,-432.779179,-432.825138,28.911,-1403.9999317621,-1410.9947745851,-1418.698702578,-1310.047401755 -gdb_124196,CC#CCn1cccn1,5.05976,0.80401,0.71181,2.9733,83.04,-0.2362,0.0247,0.2609,1573.0816,0.136567,-380.864154,-380.855199,-380.854255,-380.900479,30.883,-1736.219511596,-1745.7099577121,-1755.19287372,-1622.7696494501 -gdb_124197,CC#CCn1ccnn1,5.00869,0.79721,0.72152,5.1923,78.96,-0.2557,0.0015,0.2572,1548.0909,0.124487,-396.900684,-396.891869,-396.890925,-396.936992,29.936,-1610.538244022,-1619.227361145,-1628.117281148,-1503.45508819 -gdb_124198,CC#CCn1cncn1,5.24267,0.81498,0.71158,4.0158,78.2,-0.2603,0.0112,0.2716,1541.8541,0.125268,-396.926238,-396.917409,-396.916465,-396.9633,29.601,-1626.573609008,-1635.2539410051,-1644.143861008,-1519.963594962 -gdb_124199,CC#CCn1cnnc1,4.26311,0.78284,0.7683,6.2513,77.67,-0.2483,0.0117,0.26,1530.9072,0.124601,-396.913307,-396.904398,-396.903454,-396.950618,29.973,-1618.459290129,-1627.0894214061,-1635.979341409,-1512.0055258241 -gdb_124200,CC#CCn1cnnn1,5.31241,0.80884,0.71235,6.7154,74.42,-0.2785,-0.0135,0.265,1522.9512,0.112473,-412.941723,-412.932973,-412.932029,-412.978569,28.993,-1487.6864145291,-1495.5271394841,-1503.824063482,-1387.318232506 -gdb_124201,CC#CCn1nccn1,4.29311,0.80791,0.79658,0.977,79.07,-0.2575,-0.003,0.2545,1502.7653,0.125058,-396.906428,-396.897623,-396.896679,-396.943571,29.652,-1614.142655718,-1622.838047931,-1631.727967934,-1507.5834699011 -gdb_124202,CC#CCn1ncnn1,4.56921,0.80975,0.77589,3.3039,75.03,-0.2687,-0.0247,0.244,1490.662,0.112971,-412.945491,-412.936832,-412.935888,-412.982278,28.71,-1490.050868441,-1497.948696715,-1506.245620713,-1389.6456633871 -gdb_124203,CC#CCn1nnnn1,4.51798,0.80646,0.79046,5.264,71.15,-0.28,-0.0459,0.2341,1464.5453,0.100078,-428.966352,-428.957728,-428.956784,-429.003339,28.12,-1354.537162346,-1361.567773182,-1369.2717011751,-1260.634833059 -gdb_124204,CC(=N)Nc1ccno1,4.92336,1.01003,0.84251,5.1827,76.16,-0.225,-0.0141,0.2109,1319.1739,0.124867,-434.069684,-434.06131,-434.060366,-434.103772,30.326,-1579.911412259,-1588.876633342,-1597.766553345,-1471.179162775 -gdb_124205,CC(=[NH2+])NC1=CN=N[N-]1,4.74496,0.99183,0.82477,13.7163,84.79,-0.1987,-0.0531,0.1456,1319.8832,0.125318,-430.218489,-430.209942,-430.208998,-430.252236,31.129,-1512.412779165,-1521.2688136821,-1530.158733685,-1403.106358946 -gdb_124206,CC(=N)Nc1cnno1,5.09015,0.99274,0.83506,7.0146,73.45,-0.2311,-0.027,0.2042,1311.4137,0.111895,-450.107712,-450.099188,-450.098244,-450.142132,30.187,-1455.170153167,-1463.152067647,-1471.448991645,-1353.023610638 -gdb_124207,CC(=N)Nc1c[nH]nn1,4.7533,0.99162,0.8247,3.8505,75.95,-0.2157,-0.0107,0.2051,1318.2626,0.126387,-430.250876,-430.242769,-430.241825,-430.284482,29.987,-1532.735913148,-1541.868051625,-1550.757971628,-1423.34101416 -gdb_124208,CC(=N)Nc1cnoc1,4.96092,0.96414,0.81134,5.5331,73.82,-0.2153,-0.0038,0.2116,1353.6269,0.124918,-434.065911,-434.057477,-434.056533,-434.099802,30.435,-1577.543820802,-1586.471391345,-1595.361311348,-1468.687952045 -gdb_124209,CC(=N)Nc1conn1,5.01532,0.98994,0.83103,4.9502,70.41,-0.2272,-0.0318,0.1954,1311.384,0.112639,-450.113494,-450.105232,-450.104288,-450.147175,29.607,-1458.798410205,-1466.944732043,-1475.241656041,-1356.188138525 -gdb_124210,CC(=N)Nc1[nH]ncn1,4.72497,1.02924,0.8497,1.0153,75.72,-0.2296,-0.0062,0.2234,1289.2904,0.127114,-430.279202,-430.271098,-430.270154,-430.31296,29.706,-1550.510733082,-1559.644754086,-1568.534674089,-1441.211215462 -gdb_124211,CC(=N)Nc1ncno1,5.03382,1.02998,0.85962,4.8846,71.42,-0.2425,-0.0183,0.2242,1285.4212,0.113614,-450.135998,-450.127819,-450.126875,-450.169917,28.913,-1472.919872741,-1481.118277826,-1489.415201824,-1370.458948203 -gdb_124212,CC(=N)Nc1cc[nH]n1,4.84608,0.98518,0.82293,1.2045,78.62,-0.1993,0.0217,0.221,1359.3305,0.138182,-414.222259,-414.213688,-414.212744,-414.256227,31.439,-1663.382659439,-1673.112813993,-1682.595730001,-1547.837544742 -gdb_124213,CC(=N)Nc1nc[nH]n1,4.96361,1.01327,0.84593,3.7542,73.4,-0.2208,0.0014,0.2223,1311.8485,0.126921,-430.2868,-430.278536,-430.277592,-430.320395,29.96,-1555.278546464,-1564.312166028,-1573.202086031,-1445.876744877 -gdb_124214,CC(=N)Nc1cn[nH]n1,4.73204,0.99711,0.82784,2.1809,75.68,-0.2199,-0.0117,0.2082,1314.1777,0.127077,-430.256173,-430.248071,-430.247127,-430.28997,29.76,-1536.059828321,-1545.195104343,-1554.085024346,-1426.784783552 -gdb_124215,CC(=N)Nc1n[nH]nn1,5.05212,0.99972,0.84468,4.3325,70.67,-0.2309,-0.0206,0.2103,1303.3155,0.114145,-446.294566,-446.286217,-446.285273,-446.32969,29.17,-1411.547610014,-1419.63871106,-1427.935635058,-1309.482643655 -gdb_124216,CC(=N)Nc1ccon1,4.90433,0.98193,0.82232,2.8646,74.33,-0.2266,-0.0063,0.2203,1341.3837,0.125252,-434.073135,-434.06485,-434.063906,-434.106896,30.099,-1582.076945818,-1591.098015202,-1599.987935205,-1473.139500891 -gdb_124217,CC(=N)Nc1ncon1,5.02186,1.00021,0.83844,3.8132,70.35,-0.2384,-0.0177,0.2208,1309.5597,0.113417,-450.132503,-450.124307,-450.123363,-450.166284,29.086,-1470.726728786,-1478.914466218,-1487.211390216,-1368.179208006 -gdb_124218,CC(=N)Nc1cnon1,4.96756,0.98887,0.82896,5.5946,70.37,-0.2434,-0.0362,0.2072,1314.1975,0.113097,-450.097054,-450.088893,-450.087949,-450.130719,29.23,-1448.482162245,-1456.691862492,-1464.98878649,-1345.861850421 -gdb_124219,CC(=N)Nc1nnon1,5.10793,1.00142,0.84167,3.3964,66.51,-0.2642,-0.076,0.1882,1282.0931,0.10068,-466.138923,-466.130906,-466.129962,-466.172341,28.448,-1326.151165222,-1333.562046512,-1341.265974505,-1229.753232642 -gdb_124220,CC(=N)OC1=CC=NN1,4.82645,0.99646,0.90382,1.8584,72.3,-0.2419,0.0047,0.2466,1283.8347,0.125203,-434.090021,-434.081737,-434.080793,-434.124018,29.918,-1592.673062792,-1601.694759685,-1610.584679688,-1483.883709989 -gdb_124221,CC(=N)OC1=CC=NO1,4.84482,1.00639,0.98181,4.0236,68.76,-0.2514,-0.0044,0.2469,1231.5792,0.111977,-453.940841,-453.932684,-453.93174,-453.9749,28.881,-1511.332208667,-1519.545046459,-1527.841970457,-1409.319325555 -gdb_124222,CC(=N)OC1=CN=NO1,5.1393,0.81719,0.76213,2.3622,72.94,-0.2533,-0.0741,0.1793,1430.1415,0.09767,-470.013095,-470.003846,-470.002902,-470.048581,31.358,-1408.0680726091,-1414.7064903201,-1422.410418313,-1313.328018807 -gdb_124223,CC(=N)OC1=CNN=C1,4.80031,0.95036,0.93466,2.743,71.58,-0.2491,0.008,0.2572,1286.831,0.125237,-434.086749,-434.07841,-434.077466,-434.121606,29.88,-1590.619853344,-1599.607037242,-1608.496957245,-1482.370158281 -gdb_124224,CC(=N)OC1=CNN=N1,5.02668,1.03692,0.86419,4.1194,69.17,-0.2377,0.0015,0.2392,1273.2539,0.113523,-450.128656,-450.120655,-450.119711,-450.162125,28.775,-1468.312701663,-1476.62280335,-1484.919727348,-1365.569398075 -gdb_124225,CC(=N)OC1=CON=C1,4.82811,0.95669,0.91983,2.4435,68.09,-0.2675,-0.0274,0.24,1274.0425,0.111903,-453.933777,-453.92562,-453.924676,-453.968195,28.895,-1506.8994850911,-1515.112322883,-1523.409246881,-1405.11187771 -gdb_124226,CC(=N)OC1=CON=N1,4.9218,1.00325,0.91964,3.518,65.27,-0.2729,-0.056,0.2169,1238.6053,0.099226,-469.97772,-469.969589,-469.968645,-470.012709,28.45,-1385.869941734,-1393.2099145071,-1400.9138425,-1290.818015959 -gdb_124227,CC(=N)OC1=NC=NO1,4.97812,1.03872,1.00705,3.4972,64.1,-0.2846,-0.0193,0.2653,1188.5364,0.100587,-470.005661,-469.997689,-469.996745,-470.039659,27.628,-1403.403170703,-1410.842917407,-1418.5468454,-1307.729383509 -gdb_124228,CC(=N)OC1=NNC=C1,4.88894,1.03796,0.86287,3.9428,72.92,-0.2356,0.0097,0.2453,1295.2829,0.125296,-434.093965,-434.085641,-434.084697,-434.128672,30.084,-1595.147958288,-1604.144554821,-1613.034474824,-1486.804136875 -gdb_124229,CC(=N)OC1=NNC=N1,4.89182,1.01673,0.99872,1.0435,67.42,-0.2578,0.0087,0.2666,1217.4062,0.113886,-450.153695,-450.145623,-450.144679,-450.1875,28.576,-1484.024899514,-1492.290448062,-1500.58737206,-1381.49243895 -gdb_124230,CC(=N)OC1=NNN=C1,5.03991,1.031,0.86209,1.3867,68.83,-0.2517,-0.0166,0.2351,1275.4434,0.113744,-450.132603,-450.124446,-450.123502,-450.167458,28.831,-1470.789479686,-1479.001689969,-1487.298613967,-1368.915903572 -gdb_124231,CC(=N)OC1=NNN=N1,5.0109,1.01012,1.00645,2.3988,63.91,-0.2823,-0.0278,0.2546,1196.6262,0.101569,-466.169945,-466.161988,-466.161043,-466.203832,27.612,-1345.61774942,-1353.06628125,-1360.769581734,-1249.514118561 -gdb_124232,CC(=N)OC1=NOC=C1,4.95074,1.03599,0.86129,3.8871,69.27,-0.2655,-0.0205,0.245,1279.3455,0.11216,-453.943053,-453.934997,-453.934053,-453.976973,28.891,-1512.720258575,-1520.996474776,-1529.293398774,-1410.620151712 -gdb_124233,CC(=N)OC1=NOC=N1,4.97122,1.02454,0.98299,2.2485,63.92,-0.2841,-0.0253,0.2588,1202.8541,0.100653,-470.004029,-469.996107,-469.995163,-470.037782,27.608,-1402.379076015,-1409.850198169,-1417.554126162,-1306.551549116 -gdb_124234,CC(=N)OC1=NON=C1,5.05653,1.02631,0.85769,3.5278,65.56,-0.2821,-0.0552,0.2269,1264.4259,0.099901,-469.964177,-469.956231,-469.955286,-469.997994,28.064,-1377.371587347,-1384.827649285,-1392.530949769,-1281.584221024 -gdb_124235,CC(=N)OC1=NON=N1,5.10677,1.05047,0.87598,1.9986,61.92,-0.2949,-0.0829,0.212,1227.4087,0.087511,-486.006685,-485.998828,-485.997884,-486.040487,27.343,-1255.441568575,-1262.064298561,-1269.175230549,-1166.022163584 -gdb_124236,Cc1cn[nH]c1C(=O)C,2.57133,1.54314,0.97601,1.7733,78.06,-0.2472,-0.0517,0.1955,1175.2783,0.13602,-418.060568,-418.051639,-418.050695,-418.094735,31.787,-1722.7952115591,-1732.3013454001,-1741.784261408,-1607.7351613191 -gdb_124237,Cc1cnoc1C(=O)C,2.57005,1.56244,0.98349,1.0102,74.39,-0.2637,-0.0695,0.1942,1156.9487,0.122731,-437.911744,-437.902926,-437.901982,-437.946141,30.809,-1641.6777506381,-1650.364985234,-1659.254905237,-1533.4995916011 -gdb_124238,Cc1c([nH]nn1)C(=O)C,2.66109,1.51399,0.9767,3.5125,74.08,-0.264,-0.0656,0.1984,1158.9994,0.123758,-434.097458,-434.088595,-434.08765,-434.132666,30.829,-1597.3398472251,-1605.9982164071,-1614.887508901,-1489.3104078211 -gdb_124239,Cc1c(onn1)C(=O)C,2.67088,1.5387,0.98818,1.5047,70.57,-0.2771,-0.0858,0.1913,1136.4718,0.110145,-453.953956,-453.945212,-453.944268,-453.988216,30.303,-1519.5619892021,-1527.4064792111,-1535.7034032091,-1417.6752353991 -gdb_124240,Cc1c(cn[nH]1)C(=O)C,2.6373,1.49957,0.96737,1.681,76.85,-0.2399,-0.0284,0.2115,1181.8007,0.136197,-418.066333,-418.057404,-418.05646,-418.100699,31.638,-1726.4128009441,-1735.918934785,-1745.401850793,-1611.4776249951 -gdb_124241,Cc1c(nn[nH]1)C(=O)C,2.63592,1.53737,0.98282,3.3726,73.44,-0.2497,-0.041,0.2087,1154.6137,0.123918,-434.103556,-434.094769,-434.093825,-434.137848,30.764,-1601.1663971071,-1609.8724569731,-1618.762376976,-1492.5621594591 -gdb_124242,Cc1c(cno1)C(=O)C,2.67677,1.4765,0.96298,1.1568,73.29,-0.2572,-0.0498,0.2074,1172.1577,0.122787,-437.916606,-437.907838,-437.906893,-437.950915,30.793,-1644.7286993961,-1653.4473094421,-1662.3366019361,-1536.4953195671 -gdb_124243,Cc1c(nno1)C(=O)C,2.66943,1.52646,0.98292,1.1526,70.28,-0.264,-0.0586,0.2054,1140.1826,0.109964,-453.960839,-453.952034,-453.95109,-453.994997,30.603,-1523.8811336491,-1531.6873456091,-1539.984269607,-1421.9303739281 -gdb_124244,CC(=O)c1c(cn[nH]1)N,2.67635,1.5581,0.99179,1.2359,76.63,-0.2059,-0.0436,0.1623,1136.1655,0.125341,-434.112774,-434.104229,-434.103285,-434.145989,31.627,-1606.950775069,-1615.808692113,-1624.698612116,-1497.6707102281 -gdb_124245,CC(=O)c1c(cno1)N,2.67687,1.5893,1.00421,2.0309,72.99,-0.2251,-0.0609,0.1643,1112.8646,0.112205,-453.964195,-453.955835,-453.95489,-453.99752,30.429,-1525.9870538531,-1534.072507318,-1542.368803807,-1423.5135791351 -gdb_124246,CC(=O)c1c(nn[nH]1)N,2.78175,1.54048,0.99822,2.7154,72.58,-0.2206,-0.0561,0.1645,1114.5489,0.113182,-450.153784,-450.145382,-450.144438,-450.186932,30.691,-1484.080747815,-1492.139218393,-1500.436142391,-1381.136013838 -gdb_124247,CC(=O)c1c(nno1)N,2.78514,1.56732,1.00975,1.6509,69.35,-0.2367,-0.078,0.1588,1092.3853,0.09969,-470.008565,-470.000235,-469.999291,-470.041871,29.893,-1405.225456839,-1412.440555321,-1420.1444833141,-1309.1174334171 -gdb_124248,CC(=O)c1cn[nH]c1N,2.75283,1.51565,0.98437,2.0608,74.55,-0.2148,-0.0216,0.1932,1141.8615,0.125557,-434.121138,-434.112676,-434.111732,-434.15429,31.347,-1612.199260345,-1621.1092606361,-1629.999180639,-1502.879662437 -gdb_124249,CC(=O)c1cnoc1N,2.81876,1.5062,0.98771,1.0167,71.08,-0.2273,-0.0299,0.1974,1124.3069,0.111703,-453.978931,-453.970245,-453.9693,-454.012895,30.796,-1535.234026477,-1543.114912008,-1551.411208497,-1433.16153001 -gdb_124250,CC(=O)C1=C(N)ON=N1,2.09516,1.6848,0.93931,2.4475,71.03,-0.2582,-0.0791,0.1791,1156.4608,0.098427,-470.046442,-470.037159,-470.036214,-470.080981,32.233,-1428.9936152321,-1435.610697637,-1443.313998121,-1333.659310407 -gdb_124251,CC(=O)c1c(cn[nH]1)O,2.74385,1.56786,1.00399,3.2278,71.79,-0.2289,-0.058,0.171,1108.1511,0.113303,-453.992099,-453.983993,-453.983049,-454.025119,29.579,-1543.4970649891,-1551.7419057401,-1560.038829738,-1440.8322000261 -gdb_124252,CC(=O)c1c(nno1)O,2.84612,1.58259,1.02347,3.1759,64.4,-0.264,-0.0948,0.1692,1063.8063,0.087648,-489.883266,-489.87545,-489.874506,-489.916224,27.771,-1338.8701451431,-1345.519230507,-1352.630162495,-1249.281312722 -gdb_124253,CC(=O)c1cn[nH]c1O,2.84496,1.53059,1.00136,0.8541,69.93,-0.2344,-0.0374,0.197,1109.9976,0.113453,-454.00424,-453.996286,-453.995342,-454.037232,29.02,-1551.1156517581,-1559.4558738771,-1567.7527978751,-1448.4332165431 -gdb_124254,Cc1cc([nH]n1)C(=O)C,4.3156,1.02121,0.83438,2.0408,79.26,-0.2537,-0.0521,0.2016,1358.9944,0.135706,-418.062312,-418.053292,-418.052348,-418.096738,31.982,-1723.8895872551,-1733.3386177771,-1742.821533785,-1608.992061846 -gdb_124255,Cc1cc(on1)C(=O)C,4.40453,1.03544,0.84713,1.1613,75.11,-0.2637,-0.0694,0.1943,1330.5599,0.122579,-437.914067,-437.905277,-437.904333,-437.948182,30.94,-1643.1354540451,-1651.8402588931,-1660.730178896,-1534.7803374701 -gdb_124256,CC(=O)c1cc(n[nH]1)N,4.37805,1.03142,0.84,2.2844,76.13,-0.214,-0.0498,0.1642,1315.9936,0.12503,-434.111018,-434.102306,-434.101361,-434.144587,31.862,-1605.8488692651,-1614.601992306,-1623.4912848,-1496.7909426101 -gdb_124257,CC(=O)c1cc(no1)N,4.44874,1.04828,0.85361,2.0895,71.82,-0.2431,-0.066,0.1771,1286.8257,0.111987,-453.963661,-453.955188,-453.954243,-453.997173,30.675,-1525.6519640471,-1533.666508995,-1541.962805484,-1423.2958335121 -gdb_124258,CC(=O)c1cc(n[nH]1)O,4.42491,1.03113,0.84065,3.35,71.37,-0.2358,-0.0557,0.1801,1289.4803,0.112748,-453.990109,-453.981745,-453.980801,-454.0234,30.502,-1542.2483220791,-1550.3312655081,-1558.628189506,-1439.753512055 -gdb_124259,CC(=O)c1cc(no1)O,4.49861,1.04754,0.85415,1.3169,67.34,-0.2671,-0.073,0.1941,1261.0641,0.099742,-473.8412,-473.833084,-473.832139,-473.874473,29.173,-1461.0775228931,-1468.42753581,-1476.130836294,-1365.3089818401 -gdb_124260,CC(=O)c1cncnn1,3.87288,1.29525,0.97641,0.2725,70.49,-0.2509,-0.0938,0.1571,1127.2928,0.101122,-432.893896,-432.886198,-432.885254,-432.9268,27.301,-1469.945480081,-1477.55779176,-1485.261719753,-1373.841221713 -gdb_124261,CC(=O)c1cnncn1,3.94695,1.26892,0.96588,2.7668,70.32,-0.2471,-0.106,0.1411,1135.2706,0.101096,-432.892788,-432.88509,-432.884146,-432.925733,27.281,-1469.250200109,-1476.862511788,-1484.566439781,-1373.17166961 -gdb_124262,CC(=O)c1cnnnn1,3.97296,1.27935,0.97347,2.8512,66.35,-0.2675,-0.1213,0.1461,1112.6138,0.087265,-448.885323,-448.877454,-448.87651,-448.918544,27.324,-1315.9616740801,-1322.5775014671,-1329.6884334551,-1226.4337100321 -gdb_124263,Cc1c(c[nH]n1)C(=O)C,2.65641,1.49162,0.96661,4.3094,76.82,-0.2409,-0.0318,0.2091,1183.1331,0.136096,-418.064826,-418.055995,-418.05505,-418.098717,31.817,-1725.467144881,-1735.0347746041,-1744.517063103,-1610.2339021571 -gdb_124264,CC(=O)c1c[nH]nc1N,2.77211,1.50603,0.9828,3.6445,74.68,-0.2068,-0.03,0.1768,1144.2552,0.125569,-434.120391,-434.11194,-434.110995,-434.153539,31.52,-1611.730511122,-1620.647414012,-1629.536706506,-1502.4084031781 -gdb_124265,CC(=O)c1c[nH]nc1O,2.84204,1.52314,0.99782,5.4362,70.16,-0.2335,-0.0458,0.1877,1113.871,0.11364,-454.000254,-453.992292,-453.991348,-454.033158,29.295,-1548.614400884,-1556.949602931,-1565.246526929,-1445.876744877 -gdb_124266,Cc1c(con1)C(=O)C,2.65473,1.48639,0.96421,2.61,72.34,-0.2587,-0.053,0.2057,1170.6253,0.12284,-437.913936,-437.905239,-437.904295,-437.947838,30.876,-1643.0532503661,-1651.8164135511,-1660.706333554,-1534.564474374 -gdb_124267,CC(=O)c1conc1N,2.77341,1.5007,0.9807,2.326,69.76,-0.2342,-0.0534,0.1808,1131.3733,0.112324,-453.96957,-453.961238,-453.960294,-454.002764,30.555,-1529.3599147281,-1537.462938445,-1545.759862443,-1426.804236331 -gdb_124268,CC(=O)c1conc1O,2.84216,1.51681,0.99512,4.9289,65.63,-0.2654,-0.07,0.1954,1101.7371,0.100369,-473.846679,-473.838853,-473.837909,-473.879604,28.308,-1464.5156447041,-1472.047635231,-1479.7515632241,-1368.528730519 -gdb_124269,Cc1nc(on1)C(=O)C,4.35947,1.08384,0.87744,1.5176,70.02,-0.2751,-0.084,0.191,1279.1662,0.110834,-453.972723,-453.964084,-453.96314,-454.006853,29.909,-1531.338450605,-1539.2488290591,-1547.5457530571,-1429.370120632 -gdb_124270,CC(=O)c1[nH]nc(n1)N,4.17146,1.10925,0.88167,1.8338,71.46,-0.2252,-0.0624,0.1628,1247.8271,0.113863,-450.182125,-450.173712,-450.172768,-450.215586,30.339,-1501.864980384,-1509.916548363,-1518.213472361,-1399.116656724 -gdb_124271,CC(=O)c1nc(no1)N,4.19378,1.12057,0.8897,4.2886,66.69,-0.2525,-0.0804,0.1721,1227.2652,0.100384,-470.026698,-470.018368,-470.017424,-470.060255,29.633,-1416.604077536,-1423.819176018,-1431.523104011,-1320.653558873 -gdb_124272,CC(=O)c1nc(no1)O,4.21837,1.12017,0.88997,4.4482,62.3,-0.281,-0.0907,0.1904,1203.3066,0.088055,-489.900532,-489.892513,-489.891569,-489.933918,28.137,-1349.7047155371,-1356.226416574,-1363.337348562,-1260.384456968 -gdb_124273,CC(=O)c1nccnn1,3.86689,1.31746,0.98859,2.5891,70.76,-0.2504,-0.0891,0.1613,1120.4782,0.100815,-432.88822,-432.880497,-432.879553,-432.921393,27.377,-1466.383738997,-1473.980362951,-1481.684290944,-1370.44828055 -gdb_124274,CC(=O)c1ncnnn1,3.98882,1.30771,0.99079,0.288,65.93,-0.2663,-0.1172,0.1491,1100.0304,0.088043,-448.910634,-448.902838,-448.901894,-448.944071,26.926,-1331.8445543791,-1338.506189923,-1345.6171219111,-1242.4521322751 -gdb_124275,CC(=O)c1[nH]c(=O)[nH]n1,4.35011,1.09869,0.88191,2.7382,67.39,-0.2413,-0.0707,0.1705,1225.0148,0.101332,-470.07436,-470.066114,-470.06517,-470.108241,29.099,-1446.512411494,-1453.7802207321,-1461.4841487251,-1350.7652057471 -gdb_124276,Cc1cc(n[nH]1)C(=O)C,4.32463,1.0258,0.83772,4.6487,78.18,-0.2385,-0.033,0.2056,1356.4127,0.135877,-418.065416,-418.056361,-418.055417,-418.100111,31.868,-1725.8373751911,-1735.264442898,-1744.747358906,-1611.108649703 -gdb_124277,CC(=O)c1cc([nH]n1)N,4.38134,1.03476,0.84271,4.9599,74.63,-0.221,-0.0305,0.1904,1314.6419,0.12499,-434.110849,-434.102011,-434.101066,-434.144848,31.779,-1605.742820244,-1614.4168771511,-1623.306169645,-1496.9547224591 -gdb_124278,Cc1c[nH]nc1C(=O)C,2.57147,1.55678,0.98134,4.0487,76.93,-0.2389,-0.0342,0.2047,1172.2617,0.136095,-418.063226,-418.054336,-418.053392,-418.097335,31.808,-1724.463130481,-1733.993737173,-1743.476653181,-1609.366684719 -gdb_124279,CC(=O)c1c(c[nH]n1)N,2.66678,1.57318,0.99672,3.8182,75.25,-0.2025,-0.0336,0.1689,1133.8727,0.125541,-434.112926,-434.104454,-434.10351,-434.146264,31.436,-1607.046156437,-1615.949881638,-1624.839801641,-1497.843275203 -gdb_124280,CC(=O)c1c(c[nH]n1)O,2.73043,1.58683,1.00981,3.4043,70.81,-0.224,-0.0474,0.1766,1104.636,0.113496,-453.994147,-453.986109,-453.985165,-454.027329,29.448,-1544.782203421,-1553.069714784,-1561.366638782,-1442.2189949161 -gdb_124281,Cc1c(n[nH]n1)C(=O)C,2.66961,1.54003,0.98846,2.4555,72.59,-0.2524,-0.0491,0.2033,1149.3645,0.124403,-434.106907,-434.098155,-434.097211,-434.141061,30.651,-1603.269179766,-1611.997202447,-1620.88712245,-1494.578345876 -gdb_124282,CC(=O)c1c(n[nH]n1)N,2.78162,1.55794,1.00567,1.9326,70.92,-0.2231,-0.047,0.1761,1109.7474,0.113917,-450.161661,-450.153334,-450.15239,-450.194917,30.357,-1489.023636208,-1497.129169961,-1505.4260939591,-1386.146673203 -gdb_124283,CC(=O)c1c(n[nH]n1)O,2.8418,1.57626,1.02025,3.1201,66.32,-0.2516,-0.0631,0.1885,1080.167,0.102027,-470.039374,-470.031561,-470.030617,-470.072277,28.134,-1424.55838162,-1432.097902255,-1439.801830248,-1328.1974720711 -gdb_124284,CC(=O)C1=NOC(=N)O1,4.38369,1.13152,0.90438,3.0289,63.78,-0.2702,-0.0927,0.1775,1198.273,0.08722,-489.882694,-489.874618,-489.873674,-489.916454,28.11,-1338.5112099951,-1344.997143019,-1352.1080750071,-1249.425639792 -gdb_124285,CC(=O)c1[nH]c(=O)on1,4.41688,1.1012,0.88624,3.5028,62.12,-0.2738,-0.0905,0.1832,1206.6102,0.088212,-489.926043,-489.91801,-489.917066,-489.959654,28.061,-1365.7130976361,-1372.226013547,-1379.336945535,-1276.5340285921 -gdb_124286,CC(=O)c1noc(=O)o1,4.42993,1.12765,0.90385,3.5819,58.4,-0.2968,-0.1005,0.1963,1176.9906,0.07537,-509.789122,-509.781262,-509.780318,-509.822732,26.883,-1292.0648763421,-1297.7977985661,-1304.3157345491,-1209.622743922 -gdb_124287,Cc1cc(no1)C(=O)C,4.43757,1.02694,0.84263,2.2878,73.83,-0.2584,-0.0576,0.2008,1335.8096,0.122549,-437.915217,-437.906344,-437.9054,-437.949662,30.962,-1643.857089395,-1652.509810996,-1661.399730999,-1535.7090507901 -gdb_124288,Cc1nc(no1)C(=O)C,4.16763,1.09431,0.8761,4.6084,68.79,-0.2615,-0.0678,0.1938,1274.0585,0.110783,-453.974525,-453.965789,-453.964845,-454.009148,29.913,-1532.4692218231,-1540.318731904,-1548.6156559021,-1430.810253787 -gdb_124289,CC(=O)c1cc(on1)N,4.50008,1.03897,0.84907,3.4287,70.65,-0.2287,-0.0511,0.1776,1291.5367,0.111766,-453.965134,-453.956544,-453.9556,-453.998877,30.94,-1526.576284804,-1534.517411199,-1542.814335197,-1424.3651088481 -gdb_124290,CC(=O)c1nc(on1)N,4.23087,1.11045,0.88474,5.7368,65.43,-0.2563,-0.0596,0.1967,1229.5937,0.100239,-470.02935,-470.020994,-470.02005,-470.062948,29.843,-1418.2682314041,-1425.467014652,-1433.1709426451,-1322.3434406101 -gdb_124291,Cc1conc1C(=O)C,2.58036,1.54747,0.97893,1.5592,72.23,-0.26,-0.0602,0.1998,1159.9621,0.122866,-437.910063,-437.901328,-437.900384,-437.944161,30.836,-1640.622908009,-1649.362225852,-1658.252145855,-1532.2571237811 -gdb_124292,CC(=O)c1c(con1)N,2.67544,1.56472,0.99478,1.8334,70.47,-0.2202,-0.0613,0.1589,1121.2471,0.112241,-453.958278,-453.949941,-453.948996,-453.991593,30.502,-1522.2740831001,-1530.3739692721,-1538.6702657611,-1419.794333292 -gdb_124293,Cc1c(non1)C(=O)C,2.66836,1.53032,0.98429,1.3669,68.35,-0.2752,-0.0797,0.1955,1139.5196,0.11056,-453.937372,-453.928735,-453.92779,-453.971443,30.055,-1509.155379946,-1517.0670134181,-1525.3633099071,-1407.1500269421 -gdb_124294,CC(=O)c1c(non1)N,2.78053,1.5483,1.00167,2.0425,66.24,-0.2503,-0.0793,0.1709,1099.774,0.100043,-469.991717,-469.983471,-469.982527,-470.024948,29.767,-1394.653185207,-1401.920994445,-1409.624922438,-1298.4980986101 -gdb_124295,CC(=O)c1c(non1)O,2.79954,1.51904,0.99072,0.1632,61.83,-0.2717,-0.0809,0.1908,1096.081,0.087615,-489.858761,-489.850749,-489.849804,-489.892166,28.289,-1323.4930370981,-1330.019130698,-1337.1294351771,-1234.1847012 -gdb_124296,CC(=O)Cc1ccn[nH]1,4.7108,0.97629,0.83047,4.72,74.93,-0.2308,-0.0312,0.1996,1356.8094,0.136587,-418.055054,-418.046578,-418.045634,-418.08924,30.562,-1719.3351269331,-1729.1255223511,-1738.608438359,-1604.2869993641 -gdb_124297,CC(=O)Cc1ccno1,3.70257,1.05672,0.93108,1.1145,72.1,-0.2463,-0.0356,0.2107,1249.587,0.123184,-437.903455,-437.894942,-437.893997,-437.938476,29.829,-1636.4763285371,-1645.3549533781,-1654.244245872,-1528.689735116 -gdb_124298,CC(=O)Cc1cnn[nH]1,4.8806,0.97062,0.82931,6.48,70.93,-0.2488,-0.0408,0.208,1335.6674,0.124463,-434.091494,-434.083168,-434.082224,-434.125564,29.549,-1593.5973835491,-1602.592725064,-1611.482645067,-1484.853838903 -gdb_124299,CC(=O)Cc1cnno1,5.04333,0.94189,0.80263,5.1999,67.66,-0.2695,-0.0371,0.2324,1349.7513,0.110302,-453.945733,-453.937173,-453.936229,-453.980905,29.507,-1514.4019826951,-1522.36193436,-1530.658858358,-1413.0875171001 -gdb_124300,CC(=O)Cc1c[nH]nc1,3.67085,1.00581,0.9171,0.5151,74.25,-0.2319,-0.0124,0.2195,1291.7174,0.13657,-418.049446,-418.040753,-418.039809,-418.084982,30.731,-1715.8160564611,-1725.470282426,-1734.953198434,-1601.6150660421 -gdb_124301,CC(=O)Cc1c[nH]nn1,4.83508,0.94912,0.81433,2.3799,70.68,-0.2491,-0.0194,0.2297,1357.5235,0.124144,-434.090464,-434.081998,-434.081054,-434.125006,29.883,-1592.9510492791,-1601.858539534,-1610.748459537,-1484.5036888811 -gdb_124302,CC(=O)Cc1cnoc1,4.69425,0.93066,0.81602,5.2414,70.68,-0.2502,-0.0238,0.2265,1367.1206,0.123098,-437.899732,-437.891253,-437.890309,-437.934339,29.878,-1634.14011253,-1643.040072677,-1651.92999268,-1526.0937303831 -gdb_124303,CC(=O)Cc1conn1,4.93944,0.94464,0.80544,4.1312,66.93,-0.267,-0.0361,0.2308,1347.8023,0.110512,-453.945319,-453.936871,-453.935927,-453.980153,29.352,-1514.1421939691,-1522.172426642,-1530.46935064,-1412.6156303321 -gdb_124304,CC(=O)Cc1[nH]ncn1,4.90487,0.99285,0.84078,4.1265,70.22,-0.2543,-0.0381,0.2162,1322.0279,0.125162,-434.12058,-434.112283,-434.111339,-434.15472,29.309,-1611.8491103231,-1620.8626495991,-1629.752569602,-1503.1494913071 -gdb_124305,CC(=O)Cc1ncno1,4.77384,0.96227,0.93297,3.9074,67.17,-0.2655,-0.0298,0.2357,1273.7604,0.111416,-453.968063,-453.959617,-453.958673,-454.003109,28.806,-1528.414258665,-1536.445746356,-1544.742670354,-1427.0207269361 -gdb_124306,CC(=O)Cc1cc[nH]n1,3.92133,0.9816,0.92655,4.244,74.32,-0.231,-0.0084,0.2226,1286.8763,0.136312,-418.052693,-418.044009,-418.043065,-418.087849,30.936,-1717.853578184,-1727.5134517301,-1736.996367738,-1603.4141343451 -gdb_124307,CC(=O)Cc1nc[nH]n1,4.66757,0.93882,0.93002,2.2637,70.43,-0.2416,-0.0079,0.2336,1303.1255,0.124611,-434.115183,-434.106626,-434.105682,-434.150091,29.788,-1608.46244425,-1617.312831186,-1626.202751189,-1500.2447521461 -gdb_124308,CC(=O)Cc1cn[nH]n1,4.73991,0.95569,0.83065,2.7522,70.5,-0.2513,-0.0179,0.2334,1345.5704,0.124753,-434.094495,-434.086018,-434.085073,-434.129145,29.712,-1595.480538058,-1604.3811257141,-1613.2704182081,-1487.1009486321 -gdb_124309,CC(=O)Cc1ccon1,3.65738,1.03906,0.93394,0.4676,70.66,-0.25,-0.0317,0.2183,1256.6217,0.123257,-437.90281,-437.89432,-437.893376,-437.938068,29.796,-1636.071585232,-1644.96464278,-1653.854562783,-1528.433711444 -gdb_124310,CC(=O)Cc1ncon1,4.75536,0.94605,0.91941,2.6285,66.55,-0.2568,-0.027,0.2298,1285.9168,0.111458,-453.966891,-453.958516,-453.957572,-454.001528,28.813,-1527.678818117,-1535.754858947,-1544.051782945,-1426.0286352071 -gdb_124311,CC(=O)Cc1cnon1,4.73379,0.95829,0.83449,4.6959,67.05,-0.2693,-0.0413,0.228,1324.8979,0.110954,-453.927891,-453.919558,-453.918614,-453.962344,29.01,-1503.205967117,-1511.3083633251,-1519.6052873231,-1401.440322551 -gdb_124312,CC(=O)Cc1nnon1,4.80778,0.94665,0.91791,4.7063,63.58,-0.2701,-0.0702,0.1999,1268.8741,0.098272,-469.970176,-469.961746,-469.960802,-470.005299,28.511,-1381.136013838,-1388.2883614201,-1395.9922894131,-1286.168174269 -gdb_124313,CC(=O)Cn1cccn1,4.56474,1.00094,0.89388,2.8405,75.53,-0.2349,-0.0253,0.2096,1311.1889,0.135958,-418.044783,-418.036182,-418.035238,-418.079792,30.435,-1712.889981994,-1722.6019387871,-1732.084854795,-1598.358294332 -gdb_124314,CC(=O)Cn1ccnn1,4.7152,1.00008,0.88633,4.8197,71.46,-0.2516,-0.0362,0.2154,1292.2929,0.123929,-434.081619,-434.073204,-434.072259,-434.116115,29.474,-1587.400732174,-1596.340225388,-1605.229517882,-1478.924506362 -gdb_124315,CC(=O)Cn1cncn1,4.71846,1.00694,0.89253,4.7055,70.65,-0.2609,-0.0353,0.2256,1286.0759,0.124664,-434.106351,-434.097922,-434.096978,-434.141276,29.152,-1602.9202847621,-1611.85099285,-1620.740912853,-1494.713260311 -gdb_124316,CC(=O)Cn1cnnc1,4.75227,0.98001,0.88499,7.7205,70.27,-0.248,-0.0416,0.2064,1297.7754,0.12401,-434.093416,-434.084894,-434.08395,-434.128371,29.538,-1594.803455847,-1603.6758055981,-1612.565725601,-1486.6152566661 -gdb_124317,CC(=O)Cn1cnnn1,4.83144,1.0057,0.88653,6.9256,67.01,-0.2794,-0.0476,0.2318,1268.7799,0.111915,-450.122563,-450.114248,-450.113304,-450.157069,28.516,-1464.4892893261,-1472.602353187,-1480.8992771851,-1362.396712571 -gdb_124318,CC(=O)Cn1nccn1,4.60366,0.99675,0.99493,2.573,71.62,-0.2504,-0.0234,0.227,1246.5976,0.124393,-434.087634,-434.079143,-434.078198,-434.122763,29.226,-1591.175198809,-1600.067001339,-1608.956293833,-1483.096186194 -gdb_124319,CC(=O)Cn1ncnn1,4.76213,1.00158,0.98422,4.5654,67.47,-0.2693,-0.0347,0.2346,1227.3518,0.112304,-450.126254,-450.117916,-450.116972,-450.161037,28.293,-1466.805425045,-1474.904056199,-1483.200980197,-1364.886668283 -gdb_124320,CC(=O)Cn1nnnn1,4.86037,0.99754,0.98824,6.7222,63.76,-0.2842,-0.0473,0.2369,1208.1816,0.099345,-466.146793,-466.138448,-466.137503,-466.182107,27.715,-1331.089661052,-1338.29471939,-1345.998019874,-1235.881485536 -gdb_124321,Cc1cnn(c1)C(=O)C,4.21394,1.09159,0.87636,1.9355,78.8,-0.2498,-0.0387,0.2111,1307.6949,0.135783,-418.069975,-418.061172,-418.060227,-418.104064,31.281,-1728.698188722,-1738.2833886971,-1747.765677196,-1613.58919278 -gdb_124322,Cc1cn(nn1)C(=O)C,4.40953,1.09279,0.88531,0.9964,74.19,-0.2635,-0.059,0.2045,1281.2993,0.123329,-434.105221,-434.096443,-434.095499,-434.139586,30.554,-1602.211199592,-1610.922907039,-1619.812827042,-1493.6527701011 -gdb_124323,CC(=O)n1cc(cn1)N,4.2977,1.09903,0.88084,2.8407,76.51,-0.2122,-0.0345,0.1777,1267.1157,0.12501,-434.114408,-434.105869,-434.104925,-434.147849,31.156,-1607.9761247751,-1616.837806873,-1625.727726876,-1498.837876968 -gdb_124324,CC(=O)n1cc(nn1)N,4.51018,1.10234,0.89153,1.6833,71.85,-0.2234,-0.0559,0.1674,1239.2354,0.112764,-450.152932,-450.14453,-450.143586,-450.186311,30.319,-1483.5461101471,-1491.604580725,-1499.901504723,-1380.746330749 -gdb_124325,CC(=O)n1cc(nn1)O,4.55119,1.1027,0.8925,0.4634,66.86,-0.2451,-0.0635,0.1815,1213.1154,0.100476,-470.030945,-470.022899,-470.021955,-470.064042,28.914,-1419.269108259,-1426.6624192971,-1434.36634729,-1323.029935456 -gdb_124326,Cc1ccn(n1)C(=O)C,3.82348,1.16127,0.90062,2.0803,78.82,-0.2573,-0.0377,0.2196,1270.9315,0.13569,-418.073263,-418.064528,-418.063584,-418.107126,31.348,-1730.761438314,-1740.389308901,-1749.872224909,-1615.510625338 -gdb_124327,CC(=O)n1ccc(n1)N,3.91091,1.16994,0.90642,3.1842,76.53,-0.2195,-0.0305,0.1889,1231.2473,0.125175,-434.123866,-434.115474,-434.11453,-434.157023,31.068,-1613.9111048971,-1622.8650308181,-1631.754950821,-1504.594644534 -gdb_124328,CC(=O)n1ccc(n1)O,3.93499,1.17052,0.90718,1.7424,71.32,-0.2412,-0.038,0.2031,1205.9176,0.112945,-454.002786,-453.994736,-453.993792,-454.035724,29.604,-1550.2032536721,-1558.483234927,-1566.780158925,-1447.486932971 -gdb_124329,Cc1ncn(n1)C(=O)C,4.03382,1.15433,0.90753,1.8507,73.57,-0.2716,-0.0524,0.2192,1247.7165,0.124149,-434.134052,-434.125461,-434.124517,-434.167863,30.208,-1620.302911571,-1629.131963201,-1638.0218832041,-1511.3968420941 -gdb_124330,CC(=O)n1cnc(n1)N,4.1403,1.16454,0.91461,2.6117,71.26,-0.23,-0.0451,0.1849,1206.688,0.113726,-450.187313,-450.179086,-450.178142,-450.220393,29.934,-1505.120497076,-1513.288781729,-1521.585705727,-1402.133092487 -gdb_124331,CC(=O)n1cnc(n1)O,4.19765,1.16225,0.91532,0.5344,66.1,-0.2548,-0.0544,0.2004,1183.4209,0.101466,-470.063464,-470.055571,-470.054627,-470.096346,28.394,-1439.67507343,-1447.164393345,-1454.868321338,-1343.300986192 -gdb_124332,CC(=O)N1C=NNC1=N,2.8435,1.5931,1.02769,3.5741,70.29,-0.2155,-0.0314,0.1841,1089.1191,0.112592,-450.154908,-450.146367,-450.145422,-450.18899,30.248,-1484.786067931,-1492.757314758,-1501.053611247,-1382.42742736 -gdb_124333,CC(=O)n1cn[nH]c1=O,2.87805,1.59338,1.03221,4.4042,64.66,-0.2435,-0.0416,0.2019,1069.5056,0.101179,-470.065715,-470.057673,-470.056729,-470.098929,28.715,-1441.087596189,-1448.483417263,-1456.187345256,-1344.921841939 -gdb_124334,CC(=O)N1C=NOC1=N,2.898,1.5787,1.02856,4.0795,66.33,-0.2477,-0.0457,0.202,1074.2692,0.100158,-470.013611,-470.005668,-470.004724,-470.04672,28.606,-1408.391867253,-1415.849811718,-1423.553739711,-1312.160224558 -gdb_124335,CC(=O)n1cnoc1=O,2.93262,1.58436,1.03531,5.8493,60.88,-0.2787,-0.0565,0.2222,1053.5583,0.088199,-489.919645,-489.911877,-489.910932,-489.952682,27.459,-1361.698295054,-1368.37750085,-1375.487805329,-1272.159035844 -gdb_124336,Cc1cnn(n1)C(=O)C,4.16843,1.14181,0.90633,3.2471,75.24,-0.2722,-0.0534,0.2188,1259.3433,0.123796,-434.107629,-434.098975,-434.098031,-434.14168,30.302,-1603.722241264,-1612.511759827,-1621.40167983,-1494.966773947 -gdb_124337,CC(=O)n1ncc(n1)N,4.24848,1.1536,0.91321,3.8397,73.1,-0.2332,-0.0474,0.1857,1217.5987,0.113264,-450.157307,-450.149017,-450.148073,-450.190523,30.048,-1486.291462022,-1494.4202136081,-1502.717137606,-1383.3893986571 -gdb_124338,CC(=O)n1ncc(n1)O,4.27151,1.15489,0.9142,2.0672,67.98,-0.2566,-0.0554,0.2011,1191.6012,0.101021,-470.035129,-470.027194,-470.026249,-470.068106,28.574,-1421.894605915,-1429.357570452,-1437.060870936,-1325.580132032 -gdb_124339,Cc1ccnn1C(=O)C,2.60661,1.69084,1.0386,1.4209,77.45,-0.2483,-0.0371,0.2112,1120.2671,0.1361,-418.07082,-418.062314,-418.06137,-418.104146,31.079,-1729.228433827,-1739.000003975,-1748.482919983,-1613.6406485181 -gdb_124340,CC(=O)n1c(ccn1)N,2.71033,1.7047,1.05432,1.6661,74.54,-0.2082,-0.0295,0.1787,1083.8972,0.125262,-434.123979,-434.115752,-434.114808,-434.156773,30.906,-1613.982013414,-1623.03947832,-1631.929398323,-1504.437767284 -gdb_124341,Cc1ncnn1C(=O)C,2.69959,1.67753,1.04788,1.0129,72.27,-0.2725,-0.0509,0.2216,1095.5785,0.124463,-434.133598,-434.125187,-434.124243,-434.16698,30.003,-1620.018022485,-1628.960025735,-1637.849945738,-1510.842751647 -gdb_124342,CC(=O)n1c(ncn1)N,2.821,1.69339,1.06545,0.9178,69.36,-0.2315,-0.0386,0.193,1057.9062,0.113716,-450.193209,-450.185002,-450.184058,-450.226139,29.876,-1508.82029014,-1517.001124973,-1525.298048971,-1405.7387592011 -gdb_124343,CC(=O)n1c(ncn1)O,2.87083,1.71461,1.08058,2.9264,64.92,-0.2606,-0.0585,0.202,1030.2017,0.101884,-470.069101,-470.061527,-470.060582,-470.101604,27.378,-1443.212341663,-1450.901836949,-1458.605137433,-1346.600428514 -gdb_124344,CC(=O)N1N=CNC1=N,2.82805,1.63825,1.04398,5.9753,71.04,-0.218,-0.0187,0.1993,1078.1746,0.112819,-450.160646,-450.152371,-450.151427,-450.193852,30.051,-1488.386714573,-1496.524878794,-1504.821802792,-1385.4783761181 -gdb_124345,CC(=O)n1c(=O)[nH]cn1,2.86287,1.63811,1.04863,5.5568,65.4,-0.2453,-0.0296,0.2157,1058.2726,0.101226,-470.072037,-470.064071,-470.063127,-470.10505,28.57,-1445.054708087,-1452.498219845,-1460.202147838,-1348.762824528 -gdb_124346,CC(=O)N1N=COC1=N,2.90325,1.62188,1.04727,4.411,66.74,-0.2424,-0.0308,0.2116,1060.8788,0.100448,-470.03553,-470.027598,-470.026653,-470.068559,28.469,-1422.146237024,-1429.611084088,-1437.314384572,-1325.864393609 -gdb_124347,CC(=O)n1c(=O)ocn1,2.93404,1.62845,1.05401,4.8369,61.25,-0.2708,-0.0425,0.2284,1039.9994,0.088594,-489.942827,-489.935095,-489.934151,-489.975731,27.271,-1376.245208692,-1382.947004812,-1390.0579368,-1286.622490785 -gdb_124348,Cc1nnn(n1)C(=O)C,4.36929,1.13947,0.91397,0.8813,70.41,-0.2869,-0.0742,0.2127,1235.3711,0.11145,-450.145628,-450.137012,-450.136068,-450.179879,29.521,-1478.962784411,-1486.886968063,-1495.183892061,-1376.7101928611 -gdb_124349,CC(=O)n1nc(nn1)N,4.46616,1.15317,0.92232,1.7187,68.16,-0.248,-0.0686,0.1794,1192.2482,0.101021,-466.19765,-466.189449,-466.188505,-466.230876,29.285,-1363.002886265,-1370.298305899,-1378.0022338921,-1266.484471957 -gdb_124350,CC(=O)n1nc(nn1)O,4.52577,1.1505,0.92251,2.4501,63.09,-0.278,-0.0786,0.1994,1169.1102,0.088768,-486.071537,-486.06368,-486.062736,-486.104572,27.703,-1296.136782243,-1302.759512229,-1309.870444217,-1206.236077849 -gdb_124351,Cc1cnnn1C(=O)C,2.62385,1.68859,1.04049,1.6672,72.83,-0.264,-0.0577,0.2062,1102.1504,0.123758,-434.104119,-434.095631,-434.094687,-434.137626,30.311,-1601.519684674,-1610.413369731,-1619.303289734,-1492.422852461 -gdb_124352,CC(=O)n1c(cnn1)N,2.72801,1.70294,1.0563,2.7038,70.29,-0.2236,-0.05,0.1736,1065.5955,0.112821,-450.15616,-450.147944,-450.147,-450.189106,30.237,-1485.571709199,-1493.746896451,-1502.043820449,-1382.500218404 -gdb_124353,CC(=O)N1N=NNC1=N,2.84292,1.64096,1.04712,3.1982,67.4,-0.2402,-0.0517,0.1885,1060.0597,0.100275,-466.176615,-466.168358,-466.167414,-466.20996,29.317,-1349.80323445,-1357.06351358,-1364.767441573,-1253.3594937131 -gdb_124354,CC(=O)n1c(=O)[nH]nn1,2.87932,1.63873,1.0511,2.9428,61.79,-0.2732,-0.0615,0.2117,1040.9095,0.088652,-486.085684,-486.077755,-486.076811,-486.11881,27.837,-1305.014152066,-1311.591701404,-1318.702633392,-1215.170550991 -gdb_124355,CC(=O)N1N=NOC1=N,2.89834,1.62465,1.0478,2.0898,63.44,-0.2701,-0.0716,0.1985,1045.8759,0.087415,-486.037689,-486.029755,-486.028811,-486.070828,28.021,-1274.896857611,-1281.471269404,-1288.582201392,-1185.061414153 -gdb_124356,CC(=O)n1c(=O)onn1,2.93267,1.62838,1.05382,3.78,58.01,-0.2982,-0.0812,0.217,1025.7674,0.075479,-505.941913,-505.934165,-505.933221,-505.974964,26.851,-1227.067494122,-1232.870069845,-1239.388005828,-1143.914394005 -gdb_124357,CC(=O)Nc1ccn[nH]1,5.03266,0.97331,0.81986,4.6832,74.54,-0.2161,-0.0029,0.2132,1343.6309,0.125327,-434.118701,-434.110006,-434.109062,-434.153581,30.72,-1610.670020912,-1619.433811606,-1628.323731609,-1502.434758556 -gdb_124358,CC(=O)Nc1ccno1,5.06506,1.01051,0.8469,6.1896,72.12,-0.2323,-0.0201,0.2122,1300.9901,0.112104,-453.96852,-453.960064,-453.95912,-454.003759,29.467,-1528.7010302781,-1536.726242879,-1545.023166877,-1427.428607786 -gdb_124359,CC(=O)Nc1cnno1,5.2352,0.99607,0.84125,6.6641,68.72,-0.2481,-0.0404,0.2077,1286.0502,0.099398,-470.010477,-470.002029,-470.001085,-470.045045,29.221,-1406.425254047,-1413.566306467,-1421.27023446,-1311.109146983 -gdb_124360,CC(=O)Nc1c[nH]nc1,5.04454,0.96637,0.81512,5.4979,74.39,-0.2134,0.0116,0.225,1349.2629,0.125709,-434.118199,-434.109624,-434.10868,-434.153479,30.455,-1610.355011394,-1619.1941031681,-1628.084023171,-1502.370752638 -gdb_124361,CC(=O)Nc1c[nH]nn1,5.15024,0.99253,0.83656,1.1846,70,-0.229,-0.0036,0.2255,1303.727,0.113825,-450.163897,-450.155641,-450.154697,-450.198309,29.134,-1490.4267463321,-1498.5768332241,-1506.873757222,-1388.275183731 -gdb_124362,CC(=O)Nc1cnoc1,5.12376,0.96779,0.8182,4.881,69.69,-0.2335,-0.0157,0.2178,1327.2718,0.112582,-453.969414,-453.961096,-453.960152,-454.004074,29.271,-1529.262023324,-1537.373832167,-1545.670756165,-1427.626273121 -gdb_124363,CC(=O)Nc1conn1,5.16772,0.99341,0.83766,3.7378,66.09,-0.2462,-0.042,0.2042,1285.6717,0.100184,-470.016013,-470.007831,-470.006887,-470.050273,28.534,-1409.899143871,-1417.207113685,-1424.911041678,-1314.389764035 -gdb_124364,CC(=O)Nc1ncno1,5.17554,1.03375,0.86631,4.6303,66.74,-0.2617,-0.0332,0.2286,1260.0592,0.101054,-470.038394,-470.030273,-470.029329,-470.072487,28.001,-1423.9434228,-1431.2896706631,-1438.993598656,-1328.3292489611 -gdb_124365,CC(=O)Nc1cc[nH]n1,4.98941,0.98804,0.82906,2.5898,74.12,-0.218,0.0102,0.2281,1333.3526,0.125838,-434.127186,-434.118713,-434.117769,-434.16168,30.318,-1615.994434777,-1624.8975324691,-1633.787452472,-1507.516953947 -gdb_124366,CC(=O)Nc1nc[nH]n1,5.08019,1.00392,0.84268,3.1383,69.64,-0.232,0.0011,0.233,1303.3911,0.114123,-450.184405,-450.176063,-450.175119,-450.218946,29.097,-1503.295700904,-1511.391822022,-1519.68874602,-1401.225086964 -gdb_124367,CC(=O)Nc1cn[nH]n1,5.11829,0.99478,0.8373,3.4291,69.64,-0.2343,-0.0087,0.2256,1303.1014,0.114278,-450.167438,-450.159121,-450.158176,-450.202078,29.082,-1492.648755701,-1500.760564544,-1509.056861033,-1390.640265152 -gdb_124368,CC(=O)Nc1n[nH]nn1,5.19862,1.00335,0.84548,5.1263,66.13,-0.2534,-0.0295,0.2238,1281.0172,0.101746,-466.198756,-466.190516,-466.189571,-466.23374,28.164,-1363.696911219,-1370.967858002,-1378.671158486,-1268.2816577331 -gdb_124369,CC(=O)Nc1ccon1,5.04124,0.98618,0.82909,1.4723,69.74,-0.2479,-0.0168,0.2311,1314.4316,0.112726,-453.977073,-453.968833,-453.967889,-454.011397,29.106,-1534.068114755,-1542.2288693,-1550.525793298,-1432.221521528 -gdb_124370,CC(=O)Nc1ncon1,5.16597,1.00269,0.84414,4.3149,65.61,-0.261,-0.0298,0.2311,1284.6604,0.100949,-470.035767,-470.027643,-470.026698,-470.069833,28.093,-1422.294956657,-1429.639321993,-1437.342622477,-1326.6638400751 -gdb_124371,CC(=O)Nc1cnon1,5.10794,0.99385,0.83632,4.5008,65.87,-0.2659,-0.0461,0.2198,1287.1407,0.100528,-469.999861,-469.991736,-469.990792,-470.034111,28.249,-1399.763618503,-1407.10735633,-1414.811284323,-1304.247963577 -gdb_124372,CC(=O)Nc1nnon1,5.2508,0.99847,0.84336,4.8063,62.46,-0.2799,-0.0724,0.2074,1267.0468,0.087886,-486.037003,-486.028907,-486.027963,-486.071154,27.66,-1274.4663864371,-1280.939141772,-1288.05007376,-1185.265982087 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-gdb_124425,CC(C#N)C1=NOC=C1,3.346,1.13213,0.98832,2.922,70.58,-0.2797,-0.0288,0.2509,1189.1594,0.112995,-416.818608,-416.810514,-416.80957,-416.852385,28.863,-1571.305753833,-1579.558752201,-1587.855676199,-1469.3719368551 -gdb_124426,CC(C#N)C1=NOC=N1,3.27683,1.23102,0.989,3.5417,66.23,-0.314,-0.044,0.2701,1149.3372,0.101539,-432.880378,-432.87248,-432.871535,-432.913967,27.675,-1461.462813419,-1468.949623298,-1476.652923782,-1365.788398716 -gdb_124427,CC(C#N)C1=NON=C1,3.35342,1.15219,0.98031,2.7506,66.7,-0.3211,-0.063,0.2581,1169.1884,0.100837,-432.840439,-432.83245,-432.831506,-432.874329,27.963,-1436.400731468,-1443.830438028,-1451.534366021,-1340.915196974 -gdb_124428,CC(C#N)C1=NON=N1,3.28372,1.22222,0.99092,3.7277,63.22,-0.3381,-0.0891,0.249,1135.0673,0.088395,-448.881387,-448.873489,-448.872544,-448.91514,27.365,-1313.491798656,-1320.089428282,-1327.199732761,-1224.297669396 -gdb_124429,CC(C#N)N1C=CC=N1,3.37911,1.22872,1.01372,2.1585,75.03,-0.2546,0.0048,0.2594,1163.5417,0.12578,-396.960637,-396.952485,-396.951541,-396.994383,29.414,-1648.159291099,-1657.2644466891,-1666.154366692,-1539.4684572091 -gdb_124430,CC(C#N)N1C=CN=N1,3.43525,1.19988,1.02881,2.7217,71.13,-0.2733,-0.0191,0.2542,1145.2609,0.113595,-412.995521,-412.987479,-412.986535,-413.029258,28.506,-1521.445143711,-1529.730145038,-1538.027069036,-1419.1260362071 -gdb_124431,CC(C#N)N1C=NC=N1,3.41253,1.26086,1.0041,2.7982,70.3,-0.2795,-0.0093,0.2702,1139.0622,0.114489,-413.020779,-413.012817,-413.011873,-413.054295,28.13,-1537.294766033,-1545.62996808,-1553.926892078,-1434.8369790401 -gdb_124432,CC(C#N)N1C=NN=C1,3.38321,1.16336,1.0295,5.4042,70.04,-0.2643,-0.007,0.2572,1155.1103,0.113743,-413.006582,-412.998499,-412.997555,-413.040477,28.531,-1528.38602076,-1536.645294218,-1544.942218216,-1426.1660596781 -gdb_124433,CC(C#N)N1C=NN=N1,3.46375,1.24111,1.01052,3.9745,66.69,-0.2972,-0.0342,0.263,1122.5222,0.101592,-429.034511,-429.026592,-429.025647,-429.0682,27.537,-1397.307548277,-1404.780552958,-1412.483853442,-1301.335694308 -gdb_124434,CC(C#N)N1N=CC=N1,3.27843,1.20469,1.1091,3.6526,71.49,-0.2795,-0.0231,0.2564,1125.5246,0.11432,-413.002305,-412.994339,-412.993395,-413.035923,28.168,-1525.702164767,-1534.034856778,-1542.331780776,-1423.3083836921 -gdb_124435,CC(C#N)N1N=CN=N1,3.32066,1.21628,1.10278,3.8731,67.22,-0.3044,-0.0463,0.2581,1105.4794,0.102109,-429.038494,-429.03062,-429.029676,-429.072375,27.271,-1399.806916624,-1407.30815921,-1415.012087203,-1303.955544383 -gdb_124436,CC(C#N)N1N=NN=N1,3.41783,1.19995,1.09728,4.6321,63.56,-0.3339,-0.0671,0.2668,1091.7109,0.089231,-445.057594,-445.049799,-445.048855,-445.091208,26.664,-1263.18816718,-1269.849802724,-1276.960734712,-1173.546624003 -gdb_124437,CC(C)(C)c1ccn[nH]1,3.08648,1.20303,1.07032,2.7832,84.1,-0.2283,0.0308,0.2591,1234.6019,0.183215,-383.305457,-383.296188,-383.295244,-383.339843,35.44,-2012.4558759951,-2025.3034952611,-2037.158395289,-1871.047350354 -gdb_124438,CC(C)(C)c1ccno1,3.10665,1.23436,1.0983,3.0207,80.84,-0.2508,-0.0053,0.2455,1200.796,0.170003,-403.160509,-403.151414,-403.15047,-403.194246,34.493,-1933.7706399581,-1945.8388930461,-1957.100797069,-1798.6924251091 -gdb_124439,CC(C)(C)c1cnn[nH]1,3.1297,1.20183,1.07546,4.9358,80,-0.249,0.0044,0.2534,1211.9772,0.171068,-399.342569,-399.333441,-399.332497,-399.376459,34.488,-1887.1398186591,-1899.1867364411,-1910.448640464,-1751.7974225211 -gdb_124440,CC(C)(C)c1cnno1,3.15204,1.22695,1.09822,4.1621,77.26,-0.2675,-0.0328,0.2347,1181.8978,0.157431,-419.202633,-419.193539,-419.192595,-419.236403,34.066,-1811.59965773,-1822.7793580741,-1833.448266092,-1682.9195246451 -gdb_124441,CC(C)(C)c1c[nH]nc1,3.09375,1.17083,1.04518,2.1959,83.6,-0.231,0.0243,0.2553,1252.7613,0.183084,-383.302776,-383.293476,-383.292532,-383.337706,35.499,-2010.7735243661,-2023.6016908531,-2035.456590881,-1869.7063636211 -gdb_124442,CC(C)(C)c1c[nH]nn1,3.11973,1.2169,1.08498,3.874,80.31,-0.2493,0.0021,0.2514,1206.9919,0.170981,-399.343755,-399.334677,-399.333733,-399.377422,34.551,-1887.8840443331,-1899.9623375651,-1911.224241588,-1752.4017136881 -gdb_124443,CC(C)(C)c1cnoc1,3.09872,1.16974,1.04523,3.3422,79.71,-0.2537,-0.0077,0.246,1236.5215,0.169934,-403.154275,-403.145188,-403.144244,-403.188098,34.472,-1929.8587488521,-1941.9320220121,-1953.193926035,-1794.8344997771 -gdb_124444,CC(C)(C)c1conn1,3.11326,1.21181,1.08056,3.6161,76.62,-0.2672,-0.036,0.2312,1194.7925,0.157434,-419.199565,-419.190543,-419.189599,-419.233188,33.991,-1809.6744601181,-1820.8993411101,-1831.568249128,-1680.9020832101 -gdb_124445,CC(C)(C)c1[nH]ncn1,3.11867,1.24621,1.10849,3.0132,79.7,-0.2537,0.0167,0.2704,1190.5001,0.17194,-399.371828,-399.362791,-399.361847,-399.405661,34.149,-1905.50010449,-1917.6041255911,-1928.866029614,-1770.1219403391 -gdb_124446,CC(C)(C)c1ncno1,3.14045,1.27095,1.13189,1.9659,76.27,-0.2834,-0.0202,0.2632,1162.054,0.158437,-419.226331,-419.217296,-419.216352,-419.260475,33.402,-1826.4703660121,-1837.687089387,-1848.355997405,-1698.024921293 -gdb_124447,CC(C)(C)c1cc[nH]n1,3.07453,1.21662,1.07908,2.0247,84.17,-0.2393,0.0281,0.2674,1229.803,0.182784,-383.30645,-383.297096,-383.296152,-383.340845,35.754,-2013.078992432,-2025.8732734331,-2037.728173461,-1871.6761143721 -gdb_124448,CC(C)(C)c1nc[nH]n1,3.108,1.25923,1.11673,2.4748,79.96,-0.2563,0.0127,0.269,1186.2373,0.171572,-399.3713,-399.362209,-399.361265,-399.405096,34.383,-1905.1687797381,-1917.2389153531,-1928.500819376,-1769.7673977541 -gdb_124449,CC(C)(C)c1cn[nH]n1,3.12509,1.21337,1.08291,0.4683,79.8,-0.2565,0.0009,0.2574,1208.4067,0.171415,-399.348546,-399.339351,-399.338407,-399.383462,34.417,-1890.890439952,-1902.8953146311,-1914.157218654,-1756.1918680481 -gdb_124450,CC(C)(C)c1n[nH]nn1,3.15388,1.25509,1.11986,1.9521,76.15,-0.2842,-0.0234,0.2609,1167.0418,0.159363,-415.390139,-415.381153,-415.380209,-415.424091,33.388,-1768.386250445,-1779.633094252,-1790.30200227,-1639.460133832 -gdb_124451,CC(C)(C)c1ccon1,3.09572,1.21289,1.07935,2.7148,80.25,-0.2605,-0.0047,0.2558,1213.543,0.169758,-403.157825,-403.148692,-403.147748,-403.191735,34.638,-1932.086405802,-1944.130813548,-1955.392717571,-1797.1167500101 -gdb_124452,CC(C)(C)c1ncon1,3.13074,1.25317,1.11556,1.1286,76.04,-0.2891,-0.0213,0.2679,1171.4025,0.158478,-419.224335,-419.215405,-419.214461,-419.257934,33.4,-1825.217858048,-1836.500469868,-1847.169377886,-1696.430420924 -gdb_124453,CC(C)(C)c1cnon1,3.12384,1.20882,1.07983,3.7776,76.29,-0.2969,-0.0394,0.2574,1195.9912,0.157702,-419.182526,-419.173505,-419.172561,-419.216483,33.699,-1798.982334267,-1810.207842768,-1820.876750786,-1670.419545365 -gdb_124454,CC(C)(C)c1nnon1,3.14348,1.25029,1.11544,2.9186,72.84,-0.3124,-0.0664,0.2459,1155.7928,0.145421,-435.228336,-435.219414,-435.21847,-435.262033,33.042,-1679.1243502131,-1689.522801852,-1699.5987138651,-1556.775782938 -gdb_124455,CC(C)(C)n1cccn1,3.07998,1.29449,1.14208,2.1795,84.51,-0.2333,0.029,0.2622,1183.4177,0.18297,-383.305355,-383.296318,-383.295373,-383.338945,34.991,-2012.3918700771,-2025.385071431,-2037.23934395,-1870.4838472721 -gdb_124456,CC(C)(C)n1ccnn1,3.12677,1.28805,1.14446,4.5277,80.24,-0.253,0.0076,0.2606,1164.2577,0.170588,-399.341412,-399.332341,-399.331397,-399.376106,34.172,-1886.413790746,-1898.496476541,-1909.758380564,-1751.575911844 -gdb_124457,CC(C)(C)n1cncn1,3.13149,1.2935,1.14857,3.403,79.65,-0.258,0.0145,0.2725,1159.7387,0.171726,-399.368329,-399.359461,-399.358517,-399.401764,33.693,-1903.3044504991,-1915.5145206211,-1926.776424644,-1767.6765377661 -gdb_124458,CC(C)(C)n1cnnc1,3.1347,1.25054,1.11582,6.4085,78.9,-0.2439,0.0239,0.2678,1179.4389,0.171069,-399.354183,-399.345196,-399.344252,-399.388058,34.049,-1894.427708185,-1906.563104736,-1917.825008759,-1759.075899412 -gdb_124459,CC(C)(C)n1cnnn1,3.16304,1.29076,1.15123,6.0346,75.8,-0.2767,-0.0085,0.2682,1141.4979,0.158918,-415.384551,-415.37573,-415.374786,-415.418069,33.077,-1764.879730153,-1776.230112945,-1786.899020963,-1635.681274634 -gdb_124460,CC(C)(C)n1nccn1,3.10474,1.33127,1.17435,0.6422,80.86,-0.2537,0.0045,0.2582,1147.57,0.171244,-399.350094,-399.341104,-399.340159,-399.384379,33.865,-1891.861823884,-1903.995337908,-1915.256614422,-1756.7672938011 -gdb_124461,CC(C)(C)n1ncnn1,3.15591,1.32769,1.1793,3.0974,76.53,-0.2837,-0.0173,0.2665,1126.7072,0.15921,-415.390281,-415.38143,-415.380486,-415.424116,32.916,-1768.475356723,-1779.8069142451,-1790.4758222631,-1639.4758215571 -gdb_124462,CC(C)(C)n1nnnn1,3.19026,1.32265,1.18076,5.2298,72.62,-0.3114,-0.0376,0.2737,1109.6355,0.146383,-431.412043,-431.403233,-431.402289,-431.446105,32.291,-1633.527036237,-1643.995141375,-1654.071053388,-1511.047319581 -gdb_124463,CC(C)([NH3+])C1=CN=N[N-]1,3.19392,1.21434,1.08502,5.7266,76.77,-0.2456,0.0094,0.255,1183.3683,0.160452,-415.391544,-415.382664,-415.38172,-415.424977,33.746,-1769.2679005901,-1780.5812603511,-1791.250168369,-1640.0161068061 -gdb_124464,CC(C)([NH3+])C1=NC=N[N-]1,3.17447,1.25547,1.11612,5.269,76.57,-0.2433,0.0283,0.2716,1164.0637,0.160508,-415.41189,-415.40298,-415.402035,-415.445329,33.882,-1782.0351987041,-1793.3297331951,-1803.998013704,-1652.787169974 -gdb_124465,CC(C)([NH3+])C1=N[N-]N=N1,3.21998,1.25322,1.12134,6.1519,72.51,-0.2701,-0.0037,0.2664,1143.4225,0.148388,-431.43725,-431.428455,-431.427511,-431.470657,32.898,-1649.3446556,-1659.8221733731,-1669.898085386,-1526.4539205491 -gdb_124466,CC(C)(c1ccn[nH]1)O,3.19639,1.20598,1.07657,2.01,77.12,-0.2362,0.02,0.2562,1189.6322,0.159409,-419.234105,-419.225057,-419.224112,-419.267905,34.374,-1831.3486209781,-1842.557186736,-1853.225467245,-1702.687313163 -gdb_124467,CC(C)(c1ccno1)O,3.2087,1.24152,1.11105,3.0336,74.05,-0.2504,-0.0058,0.2447,1154.6155,0.145923,-439.087181,-439.078168,-439.077224,-439.120955,33.583,-1751.4234271571,-1761.765402986,-1771.841314999,-1629.483368241 -gdb_124468,CC(C)(c1cnn[nH]1)O,3.24974,1.20867,1.08415,4.4098,73.01,-0.2527,0.0022,0.2548,1166.3437,0.14742,-435.27276,-435.263912,-435.262968,-435.306418,33.178,-1707.0008100291,-1717.445697334,-1727.521609347,-1584.627769903 -gdb_124469,CC(C)(c1cnno1)O,3.25949,1.23386,1.11122,4.7218,70.6,-0.2662,-0.0336,0.2326,1135.9403,0.133256,-455.129233,-455.120192,-455.119248,-455.163033,33.257,-1629.2072642811,-1638.642489605,-1648.125405613,-1513.660894566 -gdb_124470,CC(C)(c1c[nH]nc1)O,3.20408,1.17453,1.05231,1.4427,76.61,-0.2364,0.0214,0.2578,1207.1408,0.159491,-419.233197,-419.224179,-419.223235,-419.267,34.328,-1830.7788428061,-1842.006233834,-1852.675141852,-1702.119417518 -gdb_124471,CC(C)(c1c[nH]nn1)O,3.22555,1.22569,1.09923,3.0803,73.46,-0.2482,0.0031,0.2513,1159.714,0.147117,-435.272988,-435.264038,-435.263094,-435.306609,33.541,-1707.1438820811,-1717.5247634681,-1727.600675481,-1584.747624122 -gdb_124472,CC(C)(c1cnoc1)O,3.21399,1.17509,1.04678,2.9775,72.79,-0.2585,-0.0137,0.2448,1193.0719,0.146242,-439.082869,-439.073998,-439.073054,-439.116654,33.325,-1748.7176083491,-1759.1486904561,-1769.224602469,-1626.784452032 -gdb_124473,CC(C)(c1conn1)O,3.2241,1.20893,1.08669,2.8822,69.59,-0.2706,-0.0397,0.2309,1152.4323,0.133643,-455.127468,-455.118638,-455.117694,-455.161006,32.875,-1628.0997108961,-1637.667340619,-1647.150256627,-1512.388933823 -gdb_124474,CC(C)(c1ncno1)O,3.25535,1.27223,1.14149,0.6426,69.29,-0.2783,-0.0305,0.2478,1117.1848,0.134521,-455.15359,-455.144731,-455.143787,-455.187489,32.35,-1644.4915009941,-1654.0409329561,-1663.523848964,-1529.0072546701 -gdb_124475,CC(C)(c1cc[nH]n1)O,3.18262,1.22064,1.08606,2.7335,77.09,-0.243,0.0203,0.2633,1184.5507,0.159261,-419.236101,-419.227034,-419.22609,-419.269873,34.521,-1832.6011289421,-1843.797772029,-1854.466680047,-1703.922250875 -gdb_124476,CC(C)(c1cn[nH]n1)O,3.23789,1.21618,1.09083,1.3288,72.8,-0.2605,-0.0058,0.2547,1163.4516,0.147826,-435.277749,-435.268846,-435.267902,-435.311557,33.208,-1710.13145243,-1720.54182674,-1730.617738753,-1587.852538654 -gdb_124477,CC(C)(c1ccon1)O,3.20786,1.21686,1.08332,1.6978,73.21,-0.2638,-0.0114,0.2524,1169.6566,0.146094,-439.086456,-439.077554,-439.07661,-439.12027,33.459,-1750.968483132,-1761.38011246,-1771.456024473,-1629.053524576 -gdb_124478,CC(C)(c1ncon1)O,3.25539,1.25638,1.12133,1.8918,68.89,-0.276,-0.0312,0.2448,1127.7673,0.13473,-455.151851,-455.143143,-455.142199,-455.185383,32.217,-1643.4002628431,-1653.0444486641,-1662.5273646721,-1527.6857207161 -gdb_124479,CC(C)(c1cnon1)O,3.23865,1.21276,1.08412,2.8617,69.33,-0.2905,-0.0449,0.2456,1152.389,0.13401,-455.11077,-455.101985,-455.101041,-455.144585,32.525,-1617.621565614,-1627.2174332421,-1636.7003492501,-1502.0846085341 -gdb_124480,CC(C)(c1nnon1)O,3.27253,1.25246,1.11876,2.2376,65.79,-0.2944,-0.0747,0.2197,1113.6654,0.121649,-471.154247,-471.145549,-471.144605,-471.187854,31.864,-1496.299603063,-1505.060883721,-1513.950803724,-1387.0094980781 -gdb_124481,Cc1cn[nH]c1C(C)C,2.3972,1.29318,1.03202,2.6821,85.16,-0.2216,0.0296,0.2512,1282.6525,0.182923,-383.309935,-383.300056,-383.299111,-383.345853,35.698,-2015.2658612971,-2027.7307000731,-2039.584972592,-1874.818679444 -gdb_124482,Cc1cnoc1C(C)C,2.41518,1.31598,1.05322,3.2446,81.98,-0.2403,-0.0013,0.2391,1254.5934,0.169907,-403.164808,-403.155191,-403.154247,-403.199987,34.606,-1936.4683011491,-1948.2089945391,-1959.470898562,-1802.2949542781 -gdb_124483,Cc1c([nH]nn1)C(C)C,2.48724,1.27344,1.03865,4.7113,81.28,-0.2366,0.0066,0.2432,1262.2195,0.170741,-399.349707,-399.339951,-399.339007,-399.386123,34.689,-1891.6189779011,-1903.2718200311,-1914.533724054,-1757.8616694971 -gdb_124484,Cc1c(onn1)C(C)C,2.51122,1.29415,1.05677,4.1415,78.54,-0.2539,-0.0282,0.2257,1235.5061,0.157388,-419.209715,-419.200153,-419.199209,-419.244819,34.117,-1816.0436764681,-1826.9297026001,-1837.598610618,-1688.2006403891 -gdb_124485,Cc1c(cn[nH]1)C(C)C,2.44724,1.25139,1.01589,2.6323,85.24,-0.2231,0.0276,0.2507,1296.1925,0.182827,-383.310267,-383.30037,-383.299426,-383.346631,35.696,-2015.4741942851,-2027.9277378991,-2039.782637927,-1875.3068814461 -gdb_124486,Cc1c(nn[nH]1)C(C)C,2.47761,1.28658,1.04467,4.4221,81.77,-0.2384,0.0049,0.2433,1258.7292,0.170858,-399.350476,-399.340846,-399.339902,-399.385735,34.662,-1892.1015323221,-1903.8334405861,-1915.095344609,-1757.6181960051 -gdb_124487,Cc1c(cno1)C(C)C,2.49421,1.24188,1.01781,3.3912,81.58,-0.2411,-0.0031,0.238,1280.1813,0.169764,-403.164399,-403.154797,-403.153853,-403.199673,34.617,-1936.2116499681,-1947.9617559931,-1959.223660016,-1802.0979164521 -gdb_124488,Cc1c(nno1)C(C)C,2.52028,1.27515,1.04485,4.0128,78.39,-0.2547,-0.0299,0.2248,1244.5663,0.157408,-419.209778,-419.200301,-419.199357,-419.244591,34.068,-1816.083209535,-1827.0225739321,-1837.6914819501,-1688.0575683371 -gdb_124489,CC(C)c1c(cn[nH]1)N,2.44579,1.30845,1.03207,2.1751,81.68,-0.2004,0.0303,0.2307,1252.9801,0.172078,-399.352822,-399.343081,-399.342137,-399.388269,35.433,-1893.573668436,-1905.235923201,-1916.497827224,-1759.208303811 -gdb_124490,CC(C)c1c(cno1)N,2.47421,1.31574,1.05512,3.7846,78.97,-0.2089,0.0003,0.2092,1226.7611,0.159047,-419.206835,-419.197423,-419.196479,-419.241513,34.386,-1814.2364505481,-1825.2166030301,-1835.8855110481,-1686.1260956351 -gdb_124491,CC(C)c1c(nn[nH]1)N,2.55315,1.28689,1.03498,4.2214,78.2,-0.2088,0.0078,0.2166,1233.8246,0.160249,-415.396245,-415.386859,-415.385915,-415.431117,34.287,-1772.2178203991,-1783.2136606061,-1793.8825686241,-1643.869012066 -gdb_124492,CC(C)c1c(nno1)N,2.57131,1.29731,1.05998,3.9024,75.33,-0.2265,-0.0288,0.1977,1207.6846,0.146589,-435.254318,-435.244868,-435.243924,-435.289358,33.721,-1695.428289051,-1705.495415938,-1715.571327951,-1573.9224663631 -gdb_124493,CC(C)c1cn[nH]c1N,2.50637,1.26452,1.01551,3.1735,81.59,-0.2041,0.0365,0.2405,1265.6394,0.172034,-399.355265,-399.34562,-399.344676,-399.390394,35.474,-1895.106672923,-1906.8291685521,-1918.091072575,-1760.5417604361 -gdb_124494,CC(C)c1c([nH]nn1)N,2.53633,1.28985,1.04871,4.8357,78.36,-0.2167,0.0131,0.2297,1229.2304,0.159971,-415.394528,-415.385126,-415.384182,-415.429134,34.476,-1771.140387446,-1782.1261875091,-1792.7950955271,-1642.624661719 -gdb_124495,CC(C)c1cnoc1N,2.56932,1.24309,1.02128,3.878,78.35,-0.2098,0.0142,0.224,1251.2764,0.15897,-419.213357,-419.204006,-419.203062,-419.248478,34.475,-1818.329064246,-1829.3474947771,-1840.016402795,-1690.49669582 -gdb_124496,CC(C)c1c(onn1)N,2.58427,1.2744,1.0483,4.8076,75.66,-0.2221,-0.0144,0.2077,1216.6472,0.14621,-435.259493,-435.250128,-435.249184,-435.294198,34.352,-1698.6756481261,-1708.7961132781,-1718.8720252911,-1576.9596099231 -gdb_124497,CC(C)c1c(cn[nH]1)O,2.48291,1.29145,1.04289,1.3553,78.11,-0.2044,0.0271,0.2315,1233.0718,0.159523,-419.230745,-419.221256,-419.220311,-419.265636,34.632,-1829.2401907381,-1840.172025027,-1850.840305536,-1701.263495242 -gdb_124498,CC(C)c1c(nn[nH]1)O,2.59388,1.2696,1.04729,3.3874,74.49,-0.2206,0.0014,0.222,1214.0511,0.147966,-435.276419,-435.267391,-435.266447,-435.31081,33.125,-1709.29686546,-1719.628801145,-1729.7047131581,-1587.3837894311 -gdb_124499,CC(C)c1c(nno1)O,2.61507,1.29016,1.06496,2.9047,71.83,-0.2374,-0.0357,0.2017,1187.7246,0.13436,-455.132311,-455.123319,-455.122374,-455.166554,32.539,-1631.1387369831,-1640.604710248,-1650.0869987471,-1515.8703537551 -gdb_124500,CC(C)c1cn[nH]c1O,2.54574,1.24807,1.02385,2.7645,77.41,-0.211,0.0402,0.2512,1246.6225,0.159473,-419.233642,-419.224276,-419.223332,-419.268319,34.504,-1831.058084311,-1842.067102207,-1852.7360102251,-1702.9471018891 -gdb_124501,CC(C)c1c([nH]nn1)O,2.57394,1.28162,1.05134,4.0673,74.19,-0.2269,0.012,0.2389,1210.0801,0.147392,-435.271489,-435.262346,-435.261402,-435.305797,33.466,-1706.20324609,-1716.46301824,-1726.538930253,-1584.238086814 -gdb_124502,Cc1cc([nH]n1)C(C)C,4.00967,0.90709,0.88699,2.4065,86.28,-0.227,0.0329,0.26,1462.3825,0.182823,-383.313941,-383.304126,-383.303181,-383.349273,35.826,-2017.7796623511,-2030.2846617031,-2042.138934222,-1876.9647602241 -gdb_124503,Cc1cc(on1)C(C)C,4.09537,0.92592,0.90935,2.8885,82.88,-0.246,0.0022,0.2482,1424.2842,0.169829,-403.169452,-403.159897,-403.158953,-403.204272,34.721,-1939.3824529451,-1951.1620518931,-1962.423955916,-1804.9838303431 -gdb_124504,CC(C)c1cc(n[nH]1)N,4.05338,0.9148,0.89268,2.1725,82.66,-0.1957,0.0378,0.2335,1419.033,0.172149,-399.36226,-399.352706,-399.351762,-399.396989,35.662,-1899.4960983781,-1911.2756973261,-1922.537601349,-1764.6801822911 -gdb_124505,CC(C)c1cc(no1)N,4.12933,0.93555,0.91608,3.0423,79.35,-0.2254,0.0102,0.2357,1380.2668,0.159285,-419.218664,-419.209425,-419.208481,-419.252923,34.387,-1821.659254509,-1832.7479660481,-1843.416874066,-1693.2859733251 -gdb_124506,CC(C)c1cc(n[nH]1)O,4.08888,0.91509,0.89365,2.4818,78.19,-0.2143,0.0312,0.2455,1391.0361,0.159837,-419.242643,-419.233412,-419.232468,-419.277188,34.383,-1836.7062928201,-1847.8000244311,-1858.468932449,-1708.5124792101 -gdb_124507,CC(C)c1cc(no1)O,4.16456,0.93585,0.91722,1.8712,75.04,-0.2457,0.0021,0.2478,1352.8682,0.147043,-439.097426,-439.08853,-439.087586,-439.131467,32.951,-1757.8522568621,-1768.2676512441,-1778.343563257,-1636.0797428491 -gdb_124508,CC(C)c1ccnn1C,2.56716,1.34616,1.03239,2.6022,85.21,-0.2269,0.0289,0.2558,1250.7605,0.183111,-383.304262,-383.294672,-383.293728,-383.33917,34.964,-2011.7060027401,-2024.3521916171,-2036.207091645,-1870.6250367971 -gdb_124509,CC(C)c1cnn(c1)C,3.97483,0.90879,0.88628,2.2593,86.63,-0.2259,0.0266,0.2525,1458.8262,0.182873,-383.303279,-383.293515,-383.292571,-383.338999,35.09,-2011.089161393,-2023.6261637041,-2035.481063732,-1870.5177327581 -gdb_124510,CC(C)c1cn(nn1)C,3.74613,1.02351,0.86881,4.0618,82.5,-0.2434,0.0059,0.2492,1402.2253,0.170904,-399.343897,-399.334399,-399.333455,-399.379034,34.133,-1887.9731506111,-1899.7878900631,-1911.049794086,-1753.4132581961 -gdb_124511,CC(C)c1cncnn1,3.49972,1.13291,1.05276,2.861,79.72,-0.2345,-0.0693,0.1652,1219.527,0.148228,-398.148084,-398.139584,-398.13864,-398.181934,31.041,-1765.441350708,-1776.1052386541,-1786.181150667,-1643.4448159821 -gdb_124512,CC(C)c1cnncn1,3.54221,1.11945,1.04486,3.4604,79.65,-0.2347,-0.066,0.1687,1224.2043,0.148281,-398.149023,-398.140507,-398.139563,-398.183101,31.007,-1766.030581659,-1776.6844294611,-1786.760341474,-1644.1771189851 -gdb_124513,CC(C)c1cnnn1C,2.58422,1.35527,1.02855,4.9201,81.05,-0.2438,0.0079,0.2517,1232.1755,0.171165,-399.342134,-399.332739,-399.331795,-399.376689,33.999,-1886.866852244,-1898.7462251231,-1910.008129146,-1751.9417495911 -gdb_124514,CC(C)c1cnnnn1,3.58151,1.12336,1.0521,5.3196,75.88,-0.2533,-0.0857,0.1677,1202.2515,0.134591,-414.143159,-414.134513,-414.133569,-414.177395,30.958,-1613.7466975391,-1623.4297889181,-1632.9127049261,-1498.3697552541 -gdb_124515,Cc1c(c[nH]n1)C(C)C,2.46753,1.31935,0.9874,1.8741,84.63,-0.2269,0.0318,0.2587,1286.875,0.182899,-383.310707,-383.301037,-383.300093,-383.345554,35.756,-2015.750298245,-2028.3462864021,-2040.20118643,-1874.6310542531 -gdb_124516,CC(C)c1c[nH]nc1N,2.53986,1.32765,0.99105,1.6805,81.33,-0.1982,0.0369,0.2351,1256.8085,0.172159,-399.359339,-399.349858,-399.348914,-399.393595,35.611,-1897.663144589,-1909.488551694,-1920.750455717,-1762.5504167451 -gdb_124517,CC(C)c1c[nH]nc1O,2.57334,1.37275,0.98125,1.7972,77.35,-0.2143,0.0313,0.2456,1231.7159,0.159973,-419.240361,-419.231248,-419.230303,-419.274222,34.325,-1835.274317282,-1846.442094955,-1857.110375464,-1706.6512875161 -gdb_124518,Cc1c(con1)C(C)C,2.46961,1.32743,0.98009,3.2704,80.5,-0.2488,-0.0002,0.2486,1273.0668,0.169991,-403.162667,-403.153266,-403.152321,-403.19715,34.573,-1935.1248043801,-1947.001039714,-1958.262316228,-1800.5147112451 -gdb_124519,CC(C)c1conc1N,2.54514,1.33435,0.98683,3.4936,77.23,-0.2296,0.0083,0.2379,1241.4942,0.159424,-419.212272,-419.203151,-419.202207,-419.246097,34.248,-1817.6482169811,-1828.810974582,-1839.4798826,-1689.0025968911 -gdb_124520,CC(C)c1conc1O,2.5781,1.37131,0.98011,2.094,73.4,-0.2532,0.001,0.2542,1217.4751,0.14723,-439.091873,-439.083089,-439.082144,-439.125659,32.814,-1754.3676993851,-1764.853374775,-1774.9286592791,-1632.435170577 -gdb_124521,Cc1nc([nH]n1)C(C)C,3.82205,1.04039,0.86665,2.6611,81.51,-0.2437,0.0219,0.2655,1397.0402,0.171561,-399.381198,-399.371705,-399.370761,-399.416283,34.458,-1911.37986382,-1923.1977408171,-1934.45964484,-1776.7873409371 -gdb_124522,Cc1nc(on1)C(C)C,4.04995,0.96607,0.94595,1.6266,78.05,-0.2736,-0.0112,0.2624,1369.0652,0.158438,-419.237439,-419.228059,-419.227115,-419.272394,33.549,-1833.440735984,-1844.440968754,-1855.1098767721,-1705.5042010641 -gdb_124523,CC(C)c1[nH]nc(n1)N,3.86919,1.0515,0.87482,2.2276,78.06,-0.207,0.0263,0.2333,1353.2553,0.161044,-415.43236,-415.4232,-415.422255,-415.466664,34.218,-1794.8803079341,-1806.0179651751,-1816.6862456841,-1666.175074489 -gdb_124524,CC(C)c1nc(no1)N,4.07918,0.97951,0.9543,1.8285,74.58,-0.2345,-0.0026,0.2319,1324.2709,0.147902,-435.289417,-435.28033,-435.279386,-435.323878,33.284,-1717.453227442,-1727.748140096,-1737.824052109,-1595.584077043 -gdb_124525,CC(C)c1[nH]nc(n1)O,3.882,1.05325,0.87525,3.5976,73.55,-0.229,0.0171,0.2461,1326.85,0.148801,-435.309997,-435.301166,-435.300222,-435.34407,32.779,-1730.3673626621,-1740.8229176201,-1750.8988296331,-1608.254738771 -gdb_124526,CC(C)c1nc(no1)O,4.09708,0.97907,0.9554,3.3832,70.27,-0.2599,-0.0143,0.2456,1298.8453,0.135608,-455.164485,-455.155719,-455.154774,-455.198819,31.808,-1651.3282115491,-1660.936001848,-1670.418290347,-1536.1169316401 -gdb_124527,CC(C)c1nccnn1,3.49191,1.17131,1.08417,1.9898,80.27,-0.2329,-0.0697,0.1632,1198.2594,0.148194,-398.150087,-398.141614,-398.14067,-398.184023,31.025,-1766.698251235,-1777.3790819241,-1787.454993937,-1644.7556822831 -gdb_124528,CC(C)c1ncnn1C,2.58598,1.32289,1.08856,3.1813,80.73,-0.2473,0.0164,0.2637,1220.0069,0.171669,-399.3703,-399.36067,-399.359726,-399.4069,33.791,-1904.541270738,-1916.2731790021,-1927.535083025,-1770.8994239901 -gdb_124529,CC(C)c1ncnnn1,3.58445,1.16852,1.09105,2.9759,75.76,-0.251,-0.0884,0.1627,1174.3779,0.135644,-414.17611,-414.167603,-414.166659,-414.21009,30.49,-1634.423746598,-1644.194061728,-1653.676977736,-1518.886162009 -gdb_124530,CC(C)c1ccn(n1)C,3.76813,0.95202,0.91569,2.0222,86.78,-0.2291,0.0284,0.2575,1425.135,0.182624,-383.306622,-383.296756,-383.295812,-383.343742,35.218,-2013.18692398,-2025.6599203731,-2037.514820401,-1873.4940079451 -gdb_124531,CC(C)c1ncn(n1)C,3.94574,0.97025,0.94309,2.7784,82.25,-0.2483,0.0149,0.2632,1381.9351,0.171615,-399.371872,-399.362379,-399.361434,-399.406873,33.904,-1905.527714886,-1917.345591883,-1928.606868397,-1770.8824812471 -gdb_124532,CC(C)c1cnn(n1)C,3.9128,0.95289,0.92292,0.3795,82.72,-0.2447,0.0041,0.2488,1400.6014,0.171235,-399.350619,-399.340924,-399.33998,-399.388155,33.957,-1892.191266109,-1903.882386288,-1915.144290311,-1759.136767785 -gdb_124533,CC(C)c1nnn(n1)C,4.08247,0.97121,0.95206,2.3624,78.66,-0.2736,-0.0171,0.2565,1358.2291,0.159392,-415.393415,-415.384029,-415.383085,-415.428607,33.001,-1770.441969929,-1781.437810136,-1792.106718154,-1642.2939644761 -gdb_124534,CC(C)c1[nH]c(=O)[nH]n1,3.9288,1.0385,0.87702,3.3989,73.97,-0.2192,0.0224,0.2415,1328.6676,0.1484,-435.325444,-435.316402,-435.315457,-435.359625,33.16,-1740.060494185,-1750.383644744,-1760.458929248,-1618.0156412661 -gdb_124535,CC(C)c1n[nH]c(=O)o1,3.89021,1.08348,0.8997,3.1198,70.48,-0.2433,0.005,0.2483,1286.7564,0.135772,-455.20021,-455.191391,-455.190447,-455.234208,31.882,-1673.7459705741,-1683.3205028961,-1692.8034189041,-1558.3238476411 -gdb_124536,Cc1cc(n[nH]1)C(C)C,3.5275,0.95179,0.90054,2.3968,86.27,-0.228,0.0294,0.2574,1441.8585,0.182639,-383.314366,-383.304441,-383.303497,-383.350231,35.877,-2018.046353676,-2030.482327038,-2042.337227066,-1877.5659138461 -gdb_124537,Cc1[nH]nc(n1)C(C)C,3.84267,1.03462,0.8717,2.7507,81.68,-0.245,0.0174,0.2624,1397.3941,0.171192,-399.381236,-399.371489,-399.370545,-399.418519,34.612,-1911.403709162,-1923.062198873,-1934.324102896,-1778.1904510611 -gdb_124538,CC(C)c1cc([nH]n1)N,3.57403,0.95903,0.90603,3.1321,82.59,-0.2029,0.0412,0.2441,1400.4629,0.171824,-399.359435,-399.349769,-399.348825,-399.39423,35.79,-1897.723385453,-1909.432703393,-1920.694607416,-1762.9488849601 -gdb_124539,CC(C)c1nc([nH]n1)N,3.88247,1.04692,0.87855,3.3337,78.08,-0.2207,0.0344,0.2551,1353.8481,0.160647,-415.431024,-415.421718,-415.420774,-415.465331,34.484,-1794.04195591,-1805.087996837,-1815.756904855,-1665.338604992 -gdb_124540,CC(C)c1cc([nH]n1)O,3.61405,0.95762,0.90627,2.5577,77.91,-0.2149,0.0433,0.2583,1373.9736,0.159368,-419.237725,-419.228352,-419.227408,-419.272245,34.711,-1833.620203558,-1844.624828891,-1855.2937369091,-1705.4107022231 -gdb_124541,Cc1c[nH]nc1C(C)C,2.40089,1.30209,1.04061,2.0611,84.95,-0.2281,0.0291,0.2572,1277.4862,0.182894,-383.310556,-383.300753,-383.299809,-383.346474,35.784,-2015.655544386,-2028.168073846,-2040.022973874,-1875.2083625331 -gdb_124542,CC(C)c1c(c[nH]n1)N,2.45691,1.3715,1.01832,2.5749,81.72,-0.1929,0.0335,0.2265,1241.9381,0.171911,-399.353547,-399.343896,-399.342952,-399.388316,35.792,-1894.028612461,-1905.747343036,-1917.009247059,-1759.237796734 -gdb_124543,CC(C)c1c(c[nH]n1)O,2.48855,1.29908,1.04832,0.5272,77.91,-0.2079,0.025,0.233,1227.7356,0.15925,-419.230993,-419.22151,-419.220566,-419.266522,34.758,-1829.39581297,-1840.3314123131,-1851.0003203311,-1701.8194682161 -gdb_124544,Cc1c(n[nH]n1)C(C)C,2.49584,1.28449,1.04663,0.4995,80.72,-0.246,0.0043,0.2504,1256.4096,0.171391,-399.3563,-399.346664,-399.34572,-399.392091,34.543,-1895.756144738,-1907.484287948,-1918.746191971,-1761.6066432091 -gdb_124545,CC(C)c1c(n[nH]n1)N,2.5612,1.3495,1.02321,1.3449,77.54,-0.2123,0.0104,0.2227,1222.0378,0.1606,-415.403785,-415.394401,-415.393456,-415.438641,34.44,-1776.949238259,-1787.946333484,-1798.6146139931,-1648.5903897821 -gdb_124546,CC(C)c1c(n[nH]n1)O,2.6011,1.28295,1.05682,0.8796,73.77,-0.2302,0.0012,0.2314,1207.449,0.148271,-435.282647,-435.273553,-435.272609,-435.31752,33.218,-1713.204991512,-1723.495511603,-1733.571423616,-1591.5943748211 -gdb_124547,CC(C)C1=NOC(=N)O1,3.90821,1.09228,0.90652,2.8808,71.94,-0.2506,-0.0059,0.2447,1288.1322,0.134861,-455.148056,-455.139364,-455.138419,-455.181899,31.71,-1641.0188661881,-1650.673092153,-1660.1553806521,-1525.4994793601 -gdb_124548,CC(C)c1[nH]c(=O)on1,3.97836,1.04651,0.88184,5.7626,70.24,-0.2537,0.0006,0.2543,1307.5245,0.135535,-455.181941,-455.173192,-455.172248,-455.215907,31.885,-1662.2820086531,-1671.900466605,-1681.3833826131,-1546.8398054321 -gdb_124549,CC(C)c1noc(=O)o1,3.94611,1.08891,0.90551,4.5648,66.75,-0.2832,-0.0147,0.2685,1266.5649,0.122981,-475.055128,-475.046655,-475.04571,-475.088807,30.492,-1594.9766483311,-1603.879746023,-1612.769038517,-1486.09191416 -gdb_124550,Cc1cc(no1)C(C)C,3.62199,0.95264,0.90786,2.9192,82.57,-0.2467,0.0001,0.2468,1419.0887,0.169666,-403.169133,-403.159504,-403.15856,-403.204199,34.772,-1939.182277574,-1950.9154408561,-1962.177344879,-1804.9380221861 -gdb_124551,Cc1nc(no1)C(C)C,3.92985,1.03778,0.87514,1.572,77.92,-0.2751,-0.0128,0.2623,1377.1626,0.15821,-419.237191,-419.22775,-419.226806,-419.27221,33.607,-1833.285113752,-1844.2470684731,-1854.9159764911,-1705.388739408 -gdb_124552,CC(C)c1cc(on1)N,3.6785,0.96158,0.91508,3.5099,79.3,-0.2134,0.0193,0.2327,1375.6625,0.15891,-419.218889,-419.209562,-419.208617,-419.253198,34.71,-1821.800444034,-1832.833934781,-1843.5022152901,-1693.4585383 -gdb_124553,CC(C)c1nc(on1)N,3.97554,1.05251,0.88417,2.6576,74.54,-0.2407,0.0114,0.252,1331.25,0.147725,-435.291738,-435.2827,-435.281756,-435.32573,33.447,-1718.9096758311,-1729.235336426,-1739.311248439,-1596.7462237111 -gdb_124554,Cc1conc1C(C)C,2.40558,1.37381,1.0052,3.0722,80.78,-0.2489,-0.0004,0.2485,1257.9334,0.169958,-403.162393,-403.152911,-403.151967,-403.197061,34.624,-1934.952866914,-1946.7782740191,-1958.040178042,-1800.4588629441 -gdb_124555,CC(C)c1c(con1)N,2.46648,1.38477,1.01231,3.6999,77.72,-0.2142,0.0031,0.2173,1225.5775,0.159074,-419.205307,-419.195998,-419.195054,-419.239465,34.488,-1813.277616796,-1824.322402705,-1834.9913107231,-1684.840957203 -gdb_124556,Cc1c(non1)C(C)C,2.48956,1.35869,1.00719,4.021,76.89,-0.287,-0.0319,0.2551,1238.8919,0.157832,-419.191241,-419.181894,-419.18095,-419.22589,33.757,-1804.451075202,-1815.472015769,-1826.1409237871,-1676.322522528 -gdb_124557,CC(C)c1c(non1)N,2.56249,1.37199,1.01233,4.5782,73.82,-0.2444,-0.0241,0.2203,1206.5747,0.147215,-435.239893,-435.230845,-435.229901,-435.273751,33.49,-1686.376471726,-1696.695857231,-1706.771769244,-1564.1289334001 -gdb_124558,CC(C)Cc1ccn[nH]1,3.97558,0.89035,0.83747,2.6436,84.88,-0.231,0.0248,0.2558,1472.6174,0.183833,-383.306887,-383.297607,-383.296663,-383.341742,34.43,-2013.3532138651,-2026.1939305321,-2038.04883056,-1872.2389899451 -gdb_124559,CC(C)Cc1ccno1,4.00433,0.90127,0.86461,2.9771,81.68,-0.2507,-0.0073,0.2434,1435.745,0.170614,-403.160469,-403.151357,-403.150413,-403.195257,33.422,-1933.7455395981,-1945.8031250331,-1957.065029056,-1799.3268367081 -gdb_124560,CC(C)Cc1cnn[nH]1,4.07745,0.88336,0.83797,4.8964,80.94,-0.2491,0.002,0.251,1452.7031,0.171741,-399.343135,-399.334011,-399.333067,-399.377916,33.394,-1887.4949887531,-1899.5444165711,-1910.806320594,-1752.7117031341 -gdb_124561,CC(C)Cc1cnno1,4.15483,0.92556,0.82315,4.161,78.35,-0.2669,-0.0342,0.2327,1424.6241,0.158243,-419.201526,-419.19249,-419.191546,-419.23622,32.908,-1810.9050052671,-1822.1211011331,-1832.7900091511,-1682.8046904981 -gdb_124562,CC(C)Cc1c[nH]nc1,4.014,0.86448,0.8188,2.1088,84.45,-0.2321,0.0257,0.2578,1496.7282,0.183787,-383.304088,-383.294794,-383.29385,-383.339023,34.477,-2011.596816174,-2024.4287477151,-2036.283647743,-1870.5327929741 -gdb_124563,CC(C)Cc1c[nH]nn1,4.05775,0.8881,0.84704,3.8855,81,-0.2487,0.0016,0.2503,1448.507,0.171609,-399.343457,-399.334322,-399.333377,-399.378321,33.506,-1887.6970466511,-1899.7395718701,-1911.000848384,-1752.9658442791 -gdb_124564,CC(C)Cc1cnoc1,4.03741,0.85798,0.81778,3.2504,80.52,-0.2534,-0.0089,0.2445,1482.7455,0.170641,-403.154599,-403.145494,-403.14455,-403.189416,33.392,-1930.0620617681,-1942.1240397661,-1953.385943789,-1795.6615566391 -gdb_124565,CC(C)Cc1conn1,4.09148,0.90661,0.81167,3.6504,77.53,-0.2665,-0.0374,0.2291,1443.7327,0.158157,-419.198329,-419.189298,-419.188354,-419.233096,32.906,-1808.8988589941,-1820.1180924051,-1830.787000423,-1680.8443523821 -gdb_124566,CC(C)Cc1[nH]ncn1,4.12719,0.89159,0.87324,2.9467,80.28,-0.2542,0.0147,0.269,1429.301,0.172502,-399.371811,-399.362711,-399.361767,-399.406898,33.117,-1905.489436837,-1917.5539248711,-1928.815828894,-1770.8981689721 -gdb_124567,CC(C)Cc1ncno1,4.13193,0.92959,0.87627,2.1409,76.98,-0.2823,-0.0205,0.2617,1392.6408,0.159168,-419.225692,-419.216677,-419.215732,-419.261152,32.254,-1826.069387761,-1837.2986613161,-1847.966941825,-1698.449744886 -gdb_124568,CC(C)Cc1cc[nH]n1,3.96714,0.90077,0.83856,1.9907,84.84,-0.2378,0.0242,0.2621,1468.6726,0.183648,-383.306742,-383.297437,-383.296493,-383.341861,34.567,-2013.26222506,-2026.0872540021,-2037.94215403,-1872.3136635161 -gdb_124569,CC(C)Cc1nc[nH]n1,4.0413,0.9374,0.83673,2.4605,80.67,-0.2546,0.0107,0.2653,1432.4961,0.172416,-399.370278,-399.361221,-399.360277,-399.405036,33.213,-1904.52746554,-1916.6189364611,-1927.880840484,-1769.7297472141 -gdb_124570,CC(C)Cc1cn[nH]n1,4.08094,0.89275,0.84128,0.4949,80.51,-0.2573,-0.0026,0.2547,1447.9299,0.172329,-399.348938,-399.339831,-399.338887,-399.383908,33.211,-1891.13642348,-1903.1965189511,-1914.458422974,-1756.4717370621 -gdb_124571,CC(C)Cc1n[nH]nn1,4.14224,0.91081,0.8688,1.9156,76.72,-0.2835,-0.0241,0.2594,1404.0076,0.160043,-415.38997,-415.38097,-415.380025,-415.425153,32.289,-1768.280201424,-1779.518260105,-1790.186540614,-1640.1265483901 -gdb_124572,CC(C)Cc1ccon1,4.01015,0.90667,0.82164,2.708,80.94,-0.2601,-0.0082,0.2519,1457.0523,0.17061,-403.157414,-403.148317,-403.147373,-403.192295,33.468,-1931.8284996031,-1943.8954976731,-1955.157401696,-1797.4681550501 -gdb_124573,CC(C)Cc1ncon1,4.11697,0.9019,0.87364,1.2439,76.53,-0.2879,-0.0226,0.2653,1407.5928,0.159114,-419.22408,-419.215124,-419.21418,-419.25884,32.312,-1825.0578432531,-1836.3241398391,-1846.993047857,-1696.9989440781 -gdb_124574,CC(C)Cc1cnon1,4.09556,0.88115,0.8431,3.8359,76.9,-0.296,-0.0412,0.2548,1435.8539,0.158531,-419.182565,-419.17359,-419.172646,-419.217308,32.54,-1799.0068071181,-1810.261181033,-1820.930089051,-1670.9372402901 -gdb_124575,CC(C)Cc1nnon1,4.12647,0.90481,0.867,2.9548,73.45,-0.3112,-0.068,0.2432,1392.4382,0.146046,-435.227862,-435.218913,-435.217969,-435.262798,31.961,-1678.8269109471,-1689.208419843,-1699.284331856,-1557.255827323 -gdb_124576,CC(C)Cn1cccn1,3.97212,0.96067,0.87855,2.2129,85.05,-0.2374,0.0248,0.2621,1412.4181,0.18366,-383.302795,-383.293614,-383.29267,-383.33764,33.953,-2010.785447037,-2023.6882870951,-2035.543187123,-1869.6649480271 -gdb_124577,CC(C)Cn1ccnn1,4.03991,0.95281,0.88909,4.4531,80.74,-0.2539,0.0028,0.2567,1388.1241,0.171632,-399.339655,-399.330614,-399.329669,-399.37438,33.001,-1885.311257433,-1897.4127684981,-1908.674045012,-1750.49283131 -gdb_124578,CC(C)Cn1cncn1,4.09207,0.9391,0.90172,3.2381,80.12,-0.2597,0.011,0.2707,1385.1935,0.172483,-399.365604,-399.356622,-399.355678,-399.400218,32.611,-1901.5944884741,-1913.7330225701,-1924.994926593,-1766.706408852 -gdb_124579,CC(C)Cn1cnnc1,4.08489,0.92721,0.86771,6.1796,79.54,-0.2468,0.019,0.2658,1406.6088,0.171879,-399.352737,-399.343696,-399.342752,-399.38739,32.961,-1893.520330171,-1905.6218412361,-1916.883745259,-1758.6567234 -gdb_124580,CC(C)Cn1cnnn1,4.15357,0.95264,0.88087,5.9236,76.42,-0.2797,-0.0123,0.2674,1370.5194,0.159619,-415.381134,-415.372185,-415.37124,-415.415971,32.041,-1762.7355319,-1774.0055935401,-1784.673874049,-1634.3647607521 -gdb_124581,CC(C)Cn1nccn1,4.02927,0.97112,0.91203,0.6704,81.25,-0.2554,0.0007,0.256,1370.8299,0.172224,-399.34723,-399.338213,-399.337268,-399.382137,32.699,-1890.064638108,-1902.181209389,-1913.442485903,-1755.3604186231 -gdb_124582,CC(C)Cn1ncnn1,4.11197,0.97841,0.89217,3.0184,77.1,-0.2867,-0.0222,0.2645,1357.4399,0.160165,-415.386431,-415.377548,-415.376604,-415.421264,31.761,-1766.059447073,-1777.370924307,-1788.039832325,-1637.6861658891 -gdb_124583,CC(C)Cn1nnnn1,4.19863,0.96861,0.90416,5.1354,73.2,-0.3153,-0.0428,0.2726,1334.5341,0.147353,-431.40824,-431.399418,-431.398474,-431.443057,31.133,-1631.14061951,-1641.6011945401,-1651.6771065531,-1509.1346721491 -gdb_124584,Cc1cnn(c1)C(C)C,3.43724,0.99896,0.93714,2.2376,86.31,-0.2241,0.0321,0.2562,1400.5339,0.182557,-383.308753,-383.298958,-383.298014,-383.345224,35.243,-2014.5241456591,-2027.0416951911,-2038.896595219,-1874.423976283 -gdb_124585,Cc1cn(nn1)C(C)C,3.63262,0.99304,0.94613,4.3804,82.25,-0.2408,0.0104,0.2512,1376.011,0.170442,-399.349379,-399.339736,-399.338792,-399.385205,34.355,-1891.413154949,-1903.1369055961,-1914.398809619,-1757.285616235 -gdb_124586,CC(C)n1cc(cn1)N,3.50596,1.00279,0.94119,2.5166,83.06,-0.1897,0.0337,0.2235,1361.7656,0.171741,-399.351531,-399.341985,-399.341041,-399.386823,35.146,-1892.7635543171,-1904.5481733371,-1915.81007736,-1758.300925797 -gdb_124587,CC(C)n1cc(nn1)N,3.71477,0.99876,0.95242,4.1589,79.03,-0.2057,0.0115,0.2173,1335.4186,0.159966,-415.396146,-415.386918,-415.385974,-415.430567,34.039,-1772.155697008,-1783.250683637,-1793.919591655,-1643.523882116 -gdb_124588,CC(C)n1cc(cn1)O,3.533,1.00069,0.94028,3.4863,78.59,-0.2067,0.0285,0.2352,1336.2896,0.159197,-419.22791,-419.218642,-419.217698,-419.26291,34.128,-1827.461202723,-1838.531716501,-1849.200624519,-1699.552905708 -gdb_124589,CC(C)n1cc(nn1)O,3.75065,0.99944,0.95424,3.3015,74.67,-0.2238,0.0042,0.228,1308.4871,0.147701,-435.27591,-435.267052,-435.266108,-435.310012,32.724,-1708.9774633791,-1719.416075594,-1729.491987607,-1586.883037249 -gdb_124590,Cc1ccn(n1)C(C)C,3.74598,0.97487,0.93657,1.9761,86.55,-0.2263,0.0334,0.2597,1404.3297,0.182412,-383.311703,-383.301982,-383.301038,-383.348472,35.355,-2016.3752972091,-2028.9392824071,-2040.794182435,-1876.4621255151 -gdb_124591,CC(C)n1ccc(n1)N,3.75163,1.04757,0.90838,1.7204,83.2,-0.1935,0.0367,0.2302,1352.4505,0.172062,-399.359783,-399.35049,-399.349546,-399.394337,34.971,-1897.941758585,-1909.885137382,-1921.147041405,-1763.016028423 -gdb_124592,CC(C)n1ccc(n1)O,3.77275,1.05046,0.90727,2.4771,78.57,-0.2111,0.03,0.241,1325.6073,0.159835,-419.239918,-419.230995,-419.230051,-419.274006,33.636,-1834.996330795,-1846.2833351781,-1856.952243196,-1706.515745572 -gdb_124593,Cc1ncn(n1)C(C)C,3.84369,1.05673,0.90265,2.9561,81.71,-0.2457,0.019,0.2647,1364.9368,0.171428,-399.376381,-399.367003,-399.366059,-399.411223,33.956,-1908.357152967,-1920.2471934991,-1931.509097522,-1773.612145397 -gdb_124594,CC(C)n1cnc(n1)N,3.91101,1.06972,0.90758,2.4147,78.43,-0.207,0.0238,0.2308,1322.6536,0.161036,-415.427513,-415.418535,-415.417591,-415.461412,33.605,-1791.838771811,-1803.0906356901,-1813.759543708,-1662.879397221 -gdb_124595,CC(C)n1cnc(n1)O,3.96329,1.06869,0.9074,3.2153,73.88,-0.2295,0.0149,0.2444,1298.1136,0.148752,-435.305348,-435.296688,-435.295744,-435.339057,32.195,-1727.450073321,-1738.0129323181,-1748.088844331,-1605.109036154 -gdb_124596,CC(C)n1cn[nH]c1=O,2.66304,1.34062,1.10817,2.8212,72.82,-0.2197,0.0179,0.2376,1162.6855,0.148569,-435.318668,-435.309801,-435.308856,-435.352864,32.381,-1735.808493201,-1746.241457835,-1756.316742339,-1613.773052917 -gdb_124597,CC(C)N1C=NOC1=N,2.67803,1.33058,1.10418,3.7668,74.36,-0.2205,0.0029,0.2234,1168.0133,0.147416,-435.267164,-435.258305,-435.25736,-435.301946,32.442,-1703.489269665,-1713.927254371,-1724.002538875,-1581.821549655 -gdb_124598,CC(C)n1cnoc1=O,2.70753,1.33113,1.10954,5.5181,69.25,-0.2517,-0.0063,0.2455,1148.2767,0.135635,-455.174204,-455.165609,-455.164665,-455.208301,31.111,-1657.42697152,-1667.142065858,-1676.624981866,-1542.066971978 -gdb_124599,Cc1cnn(n1)C(C)C,3.90263,0.99116,0.96119,0.3256,82.77,-0.242,0.0088,0.2508,1365.6647,0.171092,-399.357154,-399.347603,-399.346659,-399.392814,34.068,-1896.292037424,-1908.073518899,-1919.335422922,-1762.060332216 -gdb_124600,CC(C)n1ncc(n1)N,3.95179,1.00833,0.96017,1.1709,79.53,-0.208,0.0121,0.2202,1323.8689,0.160489,-415.404068,-415.394872,-415.393928,-415.438986,33.817,-1777.126823306,-1788.2418902231,-1798.910798241,-1648.8068803871 -gdb_124601,CC(C)n1ncc(n1)O,3.98344,0.99852,0.9672,1.6506,75.04,-0.2266,0.0048,0.2314,1298.479,0.148155,-435.282595,-435.273731,-435.272787,-435.317366,32.531,-1713.172361044,-1723.607208205,-1733.683120218,-1591.497738435 -gdb_124602,Cc1ccnn1C(C)C,2.44229,1.39274,1.10725,2.4442,85.44,-0.2262,0.0289,0.2551,1221.3273,0.182992,-383.310974,-383.301501,-383.300557,-383.345469,35.078,-2015.917843148,-2028.637450578,-2040.492350606,-1874.577715988 -gdb_124603,CC(C)n1c(ccn1)N,2.50274,1.40142,1.11367,2.9813,81.89,-0.206,0.0382,0.2442,1191.8591,0.172061,-399.356664,-399.347284,-399.346339,-399.391076,34.87,-1895.984558014,-1907.873343528,-1919.134620042,-1760.9697215741 -gdb_124604,CC(C)n1c(ccn1)O,2.5418,1.39756,1.12272,2.5419,77.88,-0.213,0.0424,0.2554,1170.4899,0.15943,-419.235652,-419.226451,-419.225507,-419.269948,34.019,-1832.319377401,-1843.431934282,-1854.1008423,-1703.9693140501 -gdb_124605,Cc1ncnn1C(C)C,2.5282,1.37907,1.11593,3.3283,80.59,-0.2473,0.0165,0.2638,1198.0206,0.171623,-399.376729,-399.367395,-399.366451,-399.411206,33.867,-1908.575526099,-1920.493177027,-1931.75508105,-1773.6014777441 -gdb_124606,CC(C)n1c(ncn1)N,2.60526,1.38104,1.12192,3.4934,77.12,-0.2218,0.0299,0.2517,1169.5887,0.160966,-415.426639,-415.417529,-415.416585,-415.460862,33.539,-1791.290328945,-1802.459361636,-1813.128269654,-1662.5342672711 -gdb_124607,CC(C)n1c(ncn1)O,2.64481,1.37943,1.13051,2.2535,73.12,-0.236,0.0303,0.2663,1148.6078,0.148674,-435.307576,-435.298789,-435.297845,-435.34148,32.281,-1728.848163373,-1739.331328727,-1749.40724074,-1606.629490461 -gdb_124608,CC(C)n1c(=O)[nH]cn1,2.66288,1.36949,1.12715,2.4874,73.7,-0.217,0.0173,0.2343,1151.2337,0.14843,-435.320742,-435.311904,-435.31096,-435.354747,32.404,-1737.109946867,-1747.5611092621,-1757.637021275,-1614.954652364 -gdb_124609,CC(C)N1N=COC1=N,2.6985,1.35658,1.12484,1.4862,74.96,-0.2099,0.0048,0.2147,1155.3318,0.147478,-435.283341,-435.274447,-435.273503,-435.317913,32.485,-1713.640482758,-1724.056504649,-1734.132416662,-1591.840985858 -gdb_124610,CC(C)n1c(=O)ocn1,2.72379,1.35857,1.13067,2.79,69.74,-0.2406,-0.0022,0.2385,1134.8226,0.135873,-455.192749,-455.184157,-455.183213,-455.226684,31.058,-1669.064125925,-1678.7811027901,-1688.264018798,-1553.602469925 -gdb_124611,Cc1nnn(n1)C(C)C,4.0659,0.99495,0.97206,2.6055,78.32,-0.2702,-0.0127,0.2576,1338.5397,0.158927,-415.398974,-415.38948,-415.388536,-415.435152,33.183,-1773.93029246,-1784.858361695,-1795.527269713,-1646.4010108811 -gdb_124612,CC(C)n1nc(nn1)N,4.06507,1.06827,0.93949,2.4947,75.16,-0.228,-0.0089,0.2191,1289.8577,0.148565,-431.448996,-431.440008,-431.439064,-431.483672,32.84,-1656.715376314,-1667.07178485,-1677.147696863,-1534.620950184 -gdb_124613,CC(C)n1nc(nn1)O,4.11284,1.06796,0.93929,1.8131,70.73,-0.2547,-0.019,0.2357,1265.2106,0.136321,-451.325275,-451.316636,-451.315691,-451.359535,31.362,-1591.35027382,-1601.037130253,-1610.519418752,-1475.732368079 -gdb_124614,Cc1cnnn1C(C)C,2.45718,1.39362,1.11151,4.7613,81.16,-0.2421,0.0078,0.2499,1202.2259,0.170973,-399.348114,-399.338753,-399.337809,-399.38268,34.119,-1890.619356064,-1902.520064249,-1913.781968272,-1755.70115601 -gdb_124615,CC(C)n1c(cnn1)N,2.51852,1.40832,1.11476,5.0721,77.79,-0.2209,0.016,0.2369,1172.2282,0.159939,-415.393033,-415.383733,-415.382789,-415.427675,33.965,-1770.202261491,-1781.252067472,-1791.92097549,-1641.7091260881 -gdb_124616,CC(C)n1c(cnn1)O,2.55522,1.39879,1.12687,4.3854,73.9,-0.2304,0.0161,0.2465,1151.339,0.147417,-435.270385,-435.261338,-435.260394,-435.304691,33.01,-1705.510476154,-1715.830489168,-1725.906401181,-1583.54406186 -gdb_124617,CC(C)N1N=NNC1=N,2.6455,1.37719,1.12995,0.9086,75.23,-0.2129,-0.0135,0.1994,1150.9266,0.147625,-431.428423,-431.419286,-431.418342,-431.463124,33.153,-1643.805633657,-1654.068543352,-1664.144455365,-1521.726895252 -gdb_124618,CC(C)n1c(=O)[nH]nn1,2.67752,1.37187,1.13218,0.8196,70.13,-0.2465,-0.0212,0.2253,1132.7891,0.136167,-451.338563,-451.329843,-451.328899,-451.372582,31.487,-1599.688613412,-1609.324641616,-1618.807557624,-1483.919478002 -gdb_124619,CC(C)N1N=NOC1=N,2.69321,1.36225,1.12872,2.3697,71.72,-0.2419,-0.039,0.2029,1138.1935,0.134806,-451.291565,-451.282763,-451.281819,-451.326083,31.831,-1570.19694543,-1579.781517896,-1589.264433904,-1454.740937011 -gdb_124620,CC(C)n1c(=O)onn1,2.72383,1.3617,1.13372,3.8978,66.58,-0.2779,-0.0489,0.2289,1118.7078,0.123028,-471.196892,-471.188357,-471.187412,-471.230879,30.48,-1523.059724368,-1531.923288993,-1540.812581487,-1414.008072803 -gdb_124621,CC(C)N=c1[nH]cno1,3.67869,1.0711,1.01369,3.2508,76.2,-0.2195,0.0014,0.2209,1250.5342,0.147169,-435.257645,-435.248699,-435.247755,-435.291487,32.891,-1697.5160114941,-1707.899402917,-1717.97531493,-1575.258433024 -gdb_124622,CC(C)N=c1[nH]nn[nH]1,4.35503,0.92181,0.85012,1.2625,76.91,-0.214,-0.0179,0.1961,1393.7541,0.147014,-431.419512,-431.410139,-431.409195,-431.45438,33.52,-1638.213900958,-1648.328718529,-1658.404630542,-1516.239956556 -gdb_124623,CC(C)N=c1ocno1,4.26484,0.90646,0.89146,1.1606,73.33,-0.2468,-0.0156,0.2312,1376.406,0.134471,-455.130543,-455.121759,-455.120814,-455.166035,31.377,-1630.0293010711,-1639.625796208,-1649.108084707,-1515.544676584 -gdb_124624,CC(C)N=c1onno1,4.3497,0.89828,0.88791,1.6781,70.09,-0.2725,-0.0675,0.205,1361.4298,0.121483,-471.135588,-471.126843,-471.125899,-471.170387,30.932,-1484.590912632,-1493.322700367,-1502.2126203701,-1376.048798375 -gdb_124625,CC(C)Nc1ccn[nH]1,4.26488,0.90472,0.82645,3.6941,82.42,-0.1932,0.044,0.2372,1451.3478,0.172126,-399.349807,-399.34055,-399.339606,-399.384114,34.626,-1891.681728801,-1903.6476979221,-1914.909601945,-1756.601003916 -gdb_124626,CC(C)Nc1ccno1,4.23013,0.94455,0.87169,3.9512,80.16,-0.204,0.0188,0.2228,1392.3285,0.159022,-419.209064,-419.199989,-419.199044,-419.24346,33.567,-1815.6351681091,-1826.8267911241,-1837.495071633,-1687.3478556581 -gdb_124627,CC(C)Nc1cnn[nH]1,4.32712,0.90594,0.82857,5.8615,78.77,-0.2092,0.0187,0.2279,1427.4604,0.15996,-415.385864,-415.376778,-415.375834,-415.420085,33.633,-1765.7036494701,-1776.8877423771,-1787.556650395,-1636.946332778 -gdb_124628,CC(C)Nc1cnno1,4.37005,0.92415,0.8515,5.4043,77.44,-0.2184,-0.0098,0.2086,1390.6774,0.145991,-435.25323,-435.243935,-435.242991,-435.287845,33.703,-1694.745559259,-1704.9099500411,-1714.985862054,-1572.9730452461 -gdb_124629,CC(C)Nc1c[nH]nc1,4.21632,0.88795,0.84193,2.6109,82.2,-0.186,0.0306,0.2166,1448.7181,0.172227,-399.344186,-399.33497,-399.334026,-399.378919,34.452,-1888.154500712,-1900.1461977021,-1911.408101725,-1753.341094661 -gdb_124630,CC(C)Nc1c[nH]nn1,4.31749,0.90236,0.84622,4.0651,78.66,-0.1992,0.0071,0.2063,1420.3991,0.160108,-415.388326,-415.379294,-415.37835,-415.422705,33.433,-1767.248576628,-1778.4665550211,-1789.135463039,-1638.590406358 -gdb_124631,CC(C)Nc1cnoc1,4.28759,0.88882,0.81565,4.1991,78.23,-0.2058,-0.0021,0.2036,1447.4445,0.159086,-419.195683,-419.186705,-419.185761,-419.229847,33.38,-1807.23847018,-1818.4909615681,-1829.159869586,-1678.805575641 -gdb_124632,CC(C)Nc1conn1,4.33383,0.90125,0.83632,4.5295,74.99,-0.2162,-0.0304,0.1858,1410.0967,0.146721,-435.242651,-435.233746,-435.232802,-435.276901,32.674,-1688.1071415481,-1698.5162608401,-1708.592172853,-1566.10558675 -gdb_124633,CC(C)Nc1[nH]ncn1,4.29101,0.93476,0.87144,4.2654,77.92,-0.2119,0.0369,0.2489,1390.8227,0.160935,-415.419751,-415.410707,-415.409762,-415.4541,33.22,-1786.968046953,-1798.178495238,-1808.846775747,-1658.291051413 -gdb_124634,CC(C)Nc1ncno1,4.31327,0.95807,0.87966,3.5768,75.22,-0.2303,0.0096,0.2398,1362.737,0.147928,-435.280551,-435.271675,-435.27073,-435.314903,32.207,-1711.889732648,-1722.3170497011,-1732.392334205,-1589.952183768 -gdb_124635,CC(C)Nc1cc[nH]n1,4.20335,0.90423,0.86014,1.4879,82.43,-0.1892,0.0348,0.2241,1432.6511,0.172265,-399.353145,-399.343964,-399.34302,-399.387576,34.446,-1893.776353843,-1905.7900136481,-1917.051917671,-1758.7734400741 -gdb_124636,CC(C)Nc1nc[nH]n1,4.29569,0.94237,0.86693,1.568,78.23,-0.2005,0.0218,0.2224,1392.8767,0.160893,-415.421282,-415.41228,-415.411336,-415.455407,33.294,-1787.928763232,-1799.165566895,-1809.834474913,-1659.111205676 -gdb_124637,CC(C)Nc1cn[nH]n1,4.29227,0.90674,0.85483,1.5757,78.31,-0.2042,0.0076,0.2119,1412.7652,0.160771,-415.394696,-415.385666,-415.384722,-415.429098,33.223,-1771.245808958,-1782.465042369,-1793.133950387,-1642.602071395 -gdb_124638,CC(C)Nc1n[nH]nn1,4.36274,0.94132,0.87367,2.0768,74.78,-0.2203,-0.0157,0.2046,1368.308,0.148793,-431.439079,-431.430235,-431.429291,-431.473258,32.207,-1650.492369561,-1660.939139393,-1671.015051406,-1528.086071458 -gdb_124639,CC(C)Nc1ccon1,4.24729,0.8966,0.8536,3.3396,78.59,-0.2168,0.0047,0.2215,1421.8723,0.159294,-419.205581,-419.196631,-419.195687,-419.239959,33.192,-1813.449554262,-1824.7196159021,-1835.3885239201,-1685.150946649 -gdb_124640,CC(C)Nc1ncon1,4.34764,0.93675,0.85665,1.7813,74.46,-0.2269,-0.0082,0.2186,1384.4317,0.147896,-435.276002,-435.267172,-435.266227,-435.3101,32.22,-1709.035194207,-1719.4913766741,-1729.566661178,-1586.938258041 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-gdb_124685,CC(CO)C1=CC=NO1,3.87154,0.93305,0.91613,2.2913,74.38,-0.2532,-0.0082,0.2451,1336.3111,0.147292,-439.080295,-439.071299,-439.070355,-439.114781,32.267,-1747.1024001831,-1757.4550436651,-1767.530955678,-1625.609127675 -gdb_124686,CC(CO)C1=CN=NN1,2.70681,1.33244,0.93104,6.0957,73.4,-0.2438,0.0111,0.2548,1230.6914,0.148991,-435.267719,-435.259076,-435.258132,-435.301346,31.795,-1703.8375371601,-1714.41106381,-1724.486975823,-1581.4450442551 -gdb_124687,CC(CO)C1=CN=NO1,3.96709,0.92808,0.90644,3.5358,70.9,-0.2699,-0.0358,0.2341,1320.2301,0.134729,-455.122132,-455.113145,-455.112201,-455.156653,31.83,-1624.7513228721,-1634.220433682,-1643.7033496901,-1509.6573871461 -gdb_124688,CC(CO)C1=CNN=C1,3.83379,0.89143,0.86372,1.9317,77.17,-0.2352,0.0238,0.2589,1398.8054,0.160417,-419.224447,-419.215277,-419.214333,-419.259212,33.312,-1825.2881390561,-1836.420148716,-1847.089056734,-1697.232377426 -gdb_124689,CC(CO)C1=CNN=N1,3.77614,0.9776,0.83673,3.3482,73.47,-0.2482,-0.0014,0.2467,1358.2958,0.14852,-435.264508,-435.255652,-435.254708,-435.298944,32.195,-1701.822605761,-1712.262472994,-1722.338385007,-1579.937767637 -gdb_124690,CC(CO)C1=CON=C1,3.8149,0.94448,0.81434,3.0203,73.09,-0.2561,-0.0099,0.2462,1385.1571,0.147319,-439.074621,-439.065693,-439.064749,-439.10918,32.188,-1743.5419141171,-1753.937228211,-1764.013140224,-1622.094449766 -gdb_124691,CC(CO)C1=CON=N1,3.78466,0.97408,0.82965,2.6364,69.91,-0.2644,-0.04,0.2244,1347.0433,0.134974,-455.119613,-455.110834,-455.10989,-455.153862,31.635,-1623.1706277011,-1632.770260383,-1642.253176391,-1507.9060095271 -gdb_124692,CC(CO)C1=NC=NN1,3.86174,1.00149,0.84477,2.1744,72.96,-0.255,0.0113,0.2663,1341.2204,0.149483,-435.292089,-435.283314,-435.28237,-435.326471,31.789,-1719.12993149,-1729.620626952,-1739.696538965,-1597.21120788 -gdb_124693,CC(CO)C1=NC=NO1,3.95094,0.95451,0.93341,1.7625,69.74,-0.2818,-0.0233,0.2584,1298.4096,0.135802,-455.14519,-455.13631,-455.135366,-455.179994,31.118,-1639.2204253941,-1648.7566796671,-1658.239595675,-1524.304074715 -gdb_124694,CC(CO)C1=NNC=C1,3.80451,0.92232,0.88109,2.927,77.47,-0.2415,0.0245,0.2661,1377.5549,0.160266,-419.227134,-419.217952,-419.217008,-419.262046,33.427,-1826.974255739,-1838.098735291,-1848.7676433091,-1699.010737932 -gdb_124695,CC(CO)C1=NNC=N1,3.97953,0.99314,0.85824,3.418,73.07,-0.257,0.011,0.268,1336.7543,0.148927,-435.290644,-435.281691,-435.280747,-435.325246,32.129,-1718.223180985,-1728.602179845,-1738.678091858,-1596.442509355 -gdb_124696,CC(CO)C1=NNN=C1,3.86125,0.97345,0.84348,1.2889,73.03,-0.2604,-0.0036,0.2569,1353.3798,0.148973,-435.268914,-435.259947,-435.259003,-435.304012,32.037,-1704.587410415,-1714.957624149,-1725.033536162,-1583.117983249 -gdb_124697,CC(CO)C1=NNN=N1,3.97789,0.93885,0.91724,1.5342,69.55,-0.2708,-0.0264,0.2445,1309.7606,0.136753,-451.309921,-451.301068,-451.300124,-451.344596,31.105,-1581.715500634,-1591.268070141,-1600.750986149,-1466.3580111281 -gdb_124698,CC(CO)C1=NOC=C1,3.80629,0.91297,0.87927,1.5516,73.58,-0.2636,-0.011,0.2526,1364.4219,0.147308,-439.078894,-439.069982,-439.069038,-439.113451,32.259,-1746.223260074,-1756.628614312,-1766.704526325,-1624.774540705 -gdb_124699,CC(CO)C1=NOC=N1,4.02973,0.99059,0.85231,0.3776,69.24,-0.2709,-0.0234,0.2475,1323.1923,0.135793,-455.143433,-455.134652,-455.133708,-455.17774,31.141,-1638.1178920811,-1647.716269745,-1657.199185753,-1522.889669429 -gdb_124700,CC(CO)C1=NON=C1,3.84936,0.9142,0.87522,2.6541,69.77,-0.2803,-0.0456,0.2347,1346.2663,0.13523,-455.10277,-455.093969,-455.093024,-455.137395,31.329,-1612.6014936141,-1622.1873210981,-1631.6696095971,-1497.572818824 -gdb_124701,CC(CO)C1=NON=N1,4.07359,0.98209,0.85129,2.8719,66.19,-0.2832,-0.0689,0.2143,1308.3829,0.122714,-471.147184,-471.138415,-471.137471,-471.181608,30.781,-1491.867506996,-1500.5842345151,-1509.4741545181,-1383.0900768641 -gdb_124702,CC(CO)N1C=CC=N1,3.67481,1.0243,0.89578,1.0677,77.65,-0.2374,0.023,0.2603,1326.2072,0.160427,-419.224435,-419.215516,-419.214572,-419.25903,32.711,-1825.2806089481,-1836.570123367,-1847.239031385,-1697.118170788 -gdb_124703,CC(CO)N1C=CN=N1,3.78703,0.98512,0.91573,3.2134,73.58,-0.2567,0.0011,0.2578,1308.9904,0.148299,-435.261302,-435.252486,-435.251542,-435.295829,31.775,-1699.810811907,-1710.2757795,-1720.351691513,-1577.9830771021 -gdb_124704,CC(CO)N1C=NC=N1,3.79516,1.03462,0.88449,2.5201,72.93,-0.2598,0.0082,0.268,1303.5949,0.149204,-435.28647,-435.277756,-435.276812,-435.320748,31.404,-1715.6039584191,-1726.13293193,-1736.208843943,-1593.619973873 -gdb_124705,CC(CO)N1C=NN=C1,3.88427,0.95197,0.91162,5.871,72.41,-0.2476,0.0202,0.2678,1318.9163,0.1482,-435.273876,-435.264917,-435.263973,-435.308543,31.904,-1707.701110073,-1718.076343879,-1728.152255892,-1585.961226528 -gdb_124706,CC(CO)N1C=NN=N1,3.83035,1.01704,0.89447,4.9458,69.22,-0.2816,-0.015,0.2666,1286.0834,0.136281,-451.302446,-451.293727,-451.292783,-451.337288,30.823,-1577.024870859,-1586.6615265721,-1596.14444258,-1461.772175356 -gdb_124707,CC(CO)N1N=CC=N1,3.87258,0.98934,0.96485,1.4046,74.1,-0.2576,0.0006,0.2582,1285.4042,0.148633,-435.268646,-435.259742,-435.258798,-435.303327,31.636,-1704.419238003,-1714.828984804,-1724.904896817,-1582.6881395841 -gdb_124708,CC(CO)N1N=CN=N1,3.95108,0.99111,0.96363,2.4417,69.81,-0.2851,-0.0221,0.263,1264.0159,0.136553,-451.307579,-451.298785,-451.297841,-451.342445,30.68,-1580.245874556,-1589.835467094,-1599.318383102,-1465.0082392691 -gdb_124709,CC(CO)N1N=NN=N1,4.0168,0.98997,0.95805,4.8613,66.06,-0.2981,-0.0429,0.2552,1246.9723,0.123763,-467.329347,-467.320642,-467.319697,-467.363922,30.034,-1445.301319124,-1454.0575797101,-1462.9468722041,-1336.2584526851 -gdb_124710,CC(N)=[NH+]C1=CC=N[N-]1,4.94686,1.05052,0.87121,8.9362,85.55,-0.1858,-0.025,0.1608,1295.2079,0.135865,-414.201678,-414.193374,-414.192429,-414.235069,30.836,-1650.46789671,-1660.3655961671,-1669.847884666,-1534.56070932 -gdb_124711,CC(=Nc1ccno1)N,4.70377,1.05344,0.86541,4.4681,82.13,-0.205,-0.0209,0.1841,1279.6132,0.124419,-434.080915,-434.072328,-434.071384,-434.11545,31.124,-1586.958965838,-1595.7905275041,-1604.680447507,-1478.507212877 -gdb_124712,CC(N)=[NH+]C1=CN=N[N-]1,5.08254,1.03727,0.86612,11.5568,80.56,-0.2019,-0.0398,0.162,1280.1724,0.125065,-430.242363,-430.234241,-430.233297,-430.275629,29.755,-1527.393929031,-1536.516654873,-1545.406574876,-1417.785676983 -gdb_124713,CC(=Nc1cnno1)N,4.85558,1.04082,0.86161,6.8891,78.15,-0.2186,-0.0365,0.1821,1262.4782,0.111622,-450.123714,-450.114926,-450.113982,-450.158587,30.828,-1465.211552185,-1473.027804289,-1481.324728287,-1363.349271233 -gdb_124714,CC(N)=[NH+]C1=NC=N[N-]1,5.04022,1.06949,0.88717,9.3376,79.72,-0.2011,-0.0379,0.1632,1259.036,0.125839,-430.274117,-430.266095,-430.265151,-430.307373,29.275,-1547.319849817,-1556.505326559,-1565.395246562,-1437.705322679 -gdb_124715,CC(=Nc1ncno1)N,4.83423,1.05357,0.86959,6.0541,75.27,-0.2294,-0.0299,0.1995,1256.6253,0.113239,-450.149584,-450.141173,-450.140228,-450.183751,29.716,-1481.445210015,-1489.498033012,-1497.794329501,-1379.139907709 -gdb_124716,CC(=Nc1nc[nH]n1)N,4.72811,1.04743,0.8674,1.7847,78.64,-0.2028,0.0056,0.2085,1278.5333,0.126267,-430.287244,-430.278806,-430.277862,-430.321486,30.752,-1555.55716046,-1564.481593458,-1573.371513461,-1446.561357196 -gdb_124717,CC(=Nc1cn[nH]n1)N,5.04305,1.01773,0.85133,3.5328,77.54,-0.2098,-0.0073,0.2025,1303.8207,0.125977,-430.272654,-430.264081,-430.263137,-430.306316,30.889,-1546.40180415,-1555.241523433,-1564.131443436,-1437.042045666 -gdb_124718,CC(=Nc1n[nH]nn1)N,4.82836,1.05,0.87424,2.5356,74.38,-0.2203,-0.0126,0.2077,1252.6388,0.114014,-446.307611,-446.299228,-446.298284,-446.341945,29.858,-1419.733464919,-1427.803230659,-1436.100154657,-1317.17276645 -gdb_124719,CC(=Nc1ncon1)N,4.77888,1.04259,0.86584,4.5599,74.06,-0.2252,-0.019,0.2061,1262.0679,0.112964,-450.141072,-450.132603,-450.131659,-450.175751,29.936,-1476.103853407,-1484.120280882,-1492.41720488,-1374.119835709 -gdb_124720,CC(=Nc1nnon1)N,4.80058,1.04492,0.87247,6.2551,70.77,-0.2404,-0.0525,0.1879,1239.5172,0.099836,-466.146205,-466.137702,-466.136758,-466.180817,29.609,-1330.72068576,-1337.826597676,-1345.530525669,-1235.071998926 -gdb_124721,CC(N)C1=C(N)N=NO1,2.63387,1.29671,1.06098,4.9962,72.05,-0.2255,-0.0306,0.1948,1182.272,0.135831,-451.294622,-451.285386,-451.284442,-451.329399,33.158,-1572.115240443,-1581.427474003,-1590.910390011,-1456.8217568551 -gdb_124722,CC([NH3+])C1=C([O-])C=NN1,2.41613,0.70261,0.6313,5.2278,83.86,-0.2135,-0.0739,0.1397,1871.5722,0.14289,-435.263652,-435.251626,-435.250681,-435.305012,38.685,-1701.285458057,-1709.7361217601,-1719.8114062641,-1583.7454922491 -gdb_124723,CC([NH3+])C1=C([O-])C=NO1,1.93266,1.22665,0.75685,1.6178,79.83,-0.2491,-0.0956,0.1535,1472.9341,0.131314,-455.124969,-455.11413,-455.113185,-455.161791,36.611,-1626.5315659051,-1634.838530047,-1644.3208185461,-1512.8815283881 -gdb_124724,CC([NH3+])C1=C([O-])N=NO1,1.93861,1.23199,0.75979,3.5986,76.25,-0.2619,-0.1104,0.1515,1451.535,0.118452,-471.171898,-471.160927,-471.159983,-471.208981,36.486,-1507.3757644221,-1514.7107171231,-1523.6006371261,-1400.2668807211 -gdb_124725,CC([NH3+])C1=C([O-])NN=N1,2.61041,1.53126,0.99789,4.1544,70.93,-0.2164,0.0185,0.2349,1149.6148,0.138034,-451.327425,-451.319185,-451.31824,-451.360262,31.308,-1592.6994181701,-1602.6366506941,-1612.1189391931,-1476.1885671221 -gdb_124726,CC([NH3+])C1=C([O-])ON=C1,2.6718,1.46905,0.97932,6.1247,70.71,-0.2182,0.0143,0.2325,1167.3032,0.13709,-455.143949,-455.135777,-455.134832,-455.176807,31.023,-1638.4416867251,-1648.4222173701,-1657.9045058691,-1522.3042035321 -gdb_124727,CC([NH3+])C1=C([O-])ON=N1,2.64341,1.52727,1.00108,5.929,67.96,-0.2327,-0.0173,0.2154,1132.9638,0.124334,-471.188526,-471.180298,-471.179354,-471.221396,30.798,-1517.8099840741,-1526.8661939621,-1535.7561139651,-1408.0574049561 -gdb_124728,CC(N)C1=NC(C)=NO1,4.11872,0.98383,0.93819,2.0596,74.36,-0.2519,-0.0132,0.2388,1339.6649,0.147536,-435.278147,-435.268904,-435.26796,-435.312669,33.129,-1710.381201012,-1720.5782222621,-1730.654134275,-1588.550328662 -gdb_124729,CC(N)C1=NC(N)=NO1,4.1478,0.99835,0.94696,1.4135,70.91,-0.2367,-0.0047,0.2319,1294.3524,0.13705,-451.330231,-451.32131,-451.320366,-451.364236,32.818,-1594.460208424,-1603.970107319,-1613.453023327,-1478.682287888 -gdb_124730,CC(N)C1=NC(O)=NO1,4.16694,0.99734,0.94837,3.5992,66.6,-0.256,-0.0163,0.2397,1269.1751,0.1247,-471.205099,-471.196469,-471.195525,-471.238998,31.379,-1528.2096907311,-1537.013642001,-1545.903562004,-1419.102818374 -gdb_124731,CC([NH3+])C1=N[N-]C(=N)O1,3.17068,0.6173,0.58763,5.0898,87.5,-0.241,-0.0967,0.1443,1977.5463,0.131197,-451.307683,-451.296224,-451.29528,-451.348241,36.779,-1580.311135492,-1588.2284165451,-1597.7113325531,-1468.6452814331 -gdb_124732,CC([NH3+])C1=N[N-]C(=O)O1,3.1359,0.62434,0.59403,7.1473,80.29,-0.263,-0.1082,0.1547,1934.9477,0.118937,-471.207719,-471.196434,-471.19549,-471.248979,35.807,-1529.853764311,-1536.9916791861,-1545.8815991891,-1425.3659857031 -gdb_124733,CC([NH3+])C1=N[N-]C(O)=N1,3.87384,1.08099,0.8711,4.4103,70.2,-0.2256,0.0163,0.2419,1295.0641,0.13828,-451.35698,-451.348408,-451.347464,-451.390295,32.065,-1611.245446665,-1620.9743462011,-1630.4572622091,-1495.0345449191 -gdb_124734,CC([NH3+])C1=NNC=C1[O-],2.53857,1.53191,0.98895,1.4064,74.83,-0.1968,0.0272,0.2239,1174.8725,0.149968,-435.284802,-435.276295,-435.275351,-435.317795,32.765,-1714.557273407,-1725.2161412811,-1735.2920532941,-1591.7669397961 -gdb_124735,CC([NH3+])C1=NOC(=N)[N-]1,3.61916,1.06557,0.95485,4.7743,72.2,-0.2188,0.007,0.2258,1267.8706,0.136916,-451.320519,-451.311806,-451.310862,-451.354155,32.43,-1588.365841016,-1598.006261783,-1607.4891777911,-1472.3563696591 -gdb_124736,CC([NH3+])C1=NOC([O-])=C1,3.77937,1.04668,0.85762,6.8499,72.6,-0.229,-0.0232,0.2058,1316.0884,0.136496,-455.144633,-455.136099,-455.135155,-455.178003,32.1,-1638.870902881,-1648.6242752681,-1658.1071912761,-1523.0547042961 -gdb_124737,CC([NH3+])C1=NOC([O-])=N1,3.95781,1.10675,0.90679,13.0246,69.23,-0.1924,-0.0055,0.1869,1241.2342,0.123497,-471.177944,-471.169698,-471.168754,-471.211258,30.085,-1511.1696838361,-1520.214598562,-1529.1045185651,-1401.6957187141 -gdb_124738,CC([NH3+])C1=NOC=C1[O-],2.55025,1.52738,0.98884,3.6468,70.88,-0.2186,-0.0042,0.2144,1160.0445,0.136993,-455.134939,-455.126694,-455.12575,-455.167804,31.475,-1632.787830635,-1642.722553123,-1652.2054691311,-1516.6547400051 -gdb_124739,CC([NH3+])C1=NON=C1[O-],2.63833,1.52075,0.99734,6.3638,66.81,-0.2557,-0.032,0.2237,1136.6777,0.125028,-471.166631,-471.158567,-471.157623,-471.199411,30.358,-1504.070674519,-1513.2297958831,-1522.1197158861,-1394.2616195911 -gdb_124740,CC(O)C1=C(C)C=NN1,2.42944,1.46981,0.955,2.7823,77.65,-0.2252,0.0239,0.2491,1230.0018,0.159963,-419.234766,-419.225542,-419.224597,-419.269194,34.004,-1831.763404427,-1842.8615286011,-1853.52980911,-1703.4961722641 -gdb_124741,CC(O)C1=C(C)C=NO1,2.47207,1.3243,1.05118,2.4963,74.64,-0.2501,-0.0119,0.2382,1209.4058,0.146406,-439.087668,-439.078359,-439.077415,-439.122488,33.344,-1751.7290240401,-1761.885257205,-1771.961169218,-1630.4453395381 -gdb_124742,CC(O)C1=C(C)N=NN1,2.51336,1.45728,0.95893,4.3371,73.82,-0.2415,0.0036,0.2451,1207.7119,0.147775,-435.274145,-435.265071,-435.264127,-435.308495,33.046,-1707.869909994,-1718.1729802651,-1728.248892278,-1585.9311060961 -gdb_124743,CC(O)C1=C(C)N=NO1,2.52773,1.49313,0.9752,3.2626,71.3,-0.2584,-0.0343,0.2241,1181.3238,0.134002,-455.131613,-455.122513,-455.121569,-455.166231,32.774,-1630.7007357011,-1640.098937994,-1649.581854002,-1515.667668348 -gdb_124744,CC(O)C1=C(C)NN=C1,2.48847,1.40071,0.95031,3.4229,77.54,-0.2268,0.0237,0.2505,1240.0188,0.159572,-419.233421,-419.224005,-419.22306,-419.268977,34.278,-1830.9194048221,-1841.8970472681,-1852.565327777,-1703.360002811 -gdb_124745,CC(O)C1=C(C)NN=N1,2.53696,1.31473,1.03651,4.7692,74.34,-0.2488,-0.005,0.2439,1208.8916,0.14755,-435.275914,-435.266646,-435.265701,-435.310928,33.227,-1708.9799734151,-1719.1613069401,-1729.236591444,-1587.4578354931 -gdb_124746,CC(O)C1=C(C)ON=C1,2.55949,1.27927,1.01053,4.4344,74.68,-0.2438,-0.0038,0.24,1227.6031,0.146185,-439.087841,-439.07855,-439.077606,-439.122786,33.344,-1751.8375830971,-1762.0051114241,-1772.081023437,-1630.6323372201 -gdb_124747,CC(O)C1=C(C)ON=N1,2.58485,1.28195,1.04237,3.1263,71.16,-0.2642,-0.0385,0.2257,1198.916,0.133898,-455.133715,-455.124502,-455.123558,-455.168485,32.777,-1632.0197596191,-1641.347053395,-1650.829969403,-1517.082073634 -gdb_124748,CC(O)C1=C(N)C=NN1,2.47786,1.47322,0.9699,2.1911,74.29,-0.2038,0.0286,0.2324,1196.7306,0.149029,-435.278632,-435.269491,-435.268546,-435.312659,33.809,-1710.6855428771,-1720.946570045,-1731.021854549,-1588.544053572 -gdb_124749,CC(O)C1=C(N)C=NO1,2.51469,1.52579,0.98554,2.8876,71.81,-0.2093,-0.0072,0.2021,1165.3239,0.136152,-455.132914,-455.124198,-455.123253,-455.166402,32.7,-1631.5171249101,-1641.156290659,-1650.638579158,-1515.774972387 -gdb_124750,CC(O)C1=C(N)N=NN1,2.57878,1.45719,0.97332,3.6408,70.66,-0.2148,0.0063,0.2212,1174.9366,0.137087,-451.321751,-451.312872,-451.311928,-451.355538,32.709,-1589.1389321041,-1598.6751863771,-1608.1581023851,-1473.2242146061 -gdb_124751,CC(O)C1=C(N)N=NO1,2.61042,1.50917,0.99231,3.7366,68.43,-0.2192,-0.0329,0.1863,1143.1023,0.123686,-471.179129,-471.170486,-471.169542,-471.212599,32.106,-1511.913282001,-1520.709075654,-1529.598995657,-1402.537208283 -gdb_124752,CC(O)C1=C(N)NN=C1,2.55979,1.38691,0.96554,3.6081,74.16,-0.2016,0.036,0.2376,1209.0988,0.148481,-435.278467,-435.269102,-435.268158,-435.313052,34.367,-1710.582003892,-1720.702469044,-1730.7783810571,-1588.7906646091 -gdb_124753,CC(O)C1=C(N)NN=N1,2.58728,1.5037,0.98684,4.1538,71.26,-0.213,0.0145,0.2276,1161.265,0.137053,-451.323759,-451.315023,-451.314079,-451.357128,32.866,-1590.398970176,-1600.024958236,-1609.507874244,-1474.2219539161 -gdb_124754,CC(O)C1=C(N)ON=C1,2.63971,1.27773,1.01471,4.6612,71.64,-0.2133,0.0142,0.2275,1199.0008,0.135427,-455.137366,-455.128358,-455.127414,-455.171876,33.128,-1634.310794978,-1643.7667280991,-1653.249644107,-1519.2099566531 -gdb_124755,CC(O)C1=C(N)ON=N1,2.62128,1.4936,0.98893,3.7658,68.72,-0.2238,-0.0158,0.208,1145.7794,0.123168,-471.188999,-471.180205,-471.179261,-471.222379,32.766,-1518.1067958311,-1526.807835625,-1535.697755628,-1408.674246303 -gdb_124756,CC(O)C1=C(O)C=NN1,2.51702,1.48873,0.96689,1.8982,70.69,-0.2097,0.0225,0.2323,1175.0295,0.136404,-455.156923,-455.147985,-455.147041,-455.190816,33.002,-1646.5829884911,-1656.0828472421,-1665.5657632501,-1531.094977113 -gdb_124757,CC(O)C1=C(O)N=NN1,2.61721,1.47179,0.97238,2.8678,67.01,-0.2267,-0.0025,0.2242,1152.998,0.124805,-471.20236,-471.193844,-471.1929,-471.235868,31.528,-1526.4909435801,-1535.366430876,-1544.256350879,-1417.1387152041 -gdb_124758,CC(O)C1=C(O)N=NO1,2.68503,1.29463,1.0599,1.8847,64.6,-0.2461,-0.0452,0.201,1144.2572,0.110726,-491.054154,-491.045426,-491.044482,-491.088221,31.312,-1445.7612832211,-1453.615185865,-1461.9121098631,-1343.4973965091 -gdb_124759,CC(O)C1=C(O)NN=C1,2.65203,1.46713,0.97565,2.0127,70.1,-0.2111,0.0386,0.2497,1166.8536,0.137356,-455.166942,-455.158564,-455.157619,-455.19997,31.895,-1652.8700011621,-1662.7212649531,-1672.2035534521,-1536.8391944991 -gdb_124760,CC(O)C1=CC(C)=NN1,3.9371,1.00144,0.82548,2.2452,78.81,-0.2325,0.024,0.2565,1408.0136,0.159604,-419.240251,-419.230913,-419.229969,-419.274757,34.275,-1835.2052912921,-1846.23187944,-1856.900787458,-1706.9870048311 -gdb_124761,CC(O)C1=CC(C)=NO1,4.26787,0.92807,0.90569,2.2787,75.42,-0.256,-0.0086,0.2474,1375.9621,0.146314,-439.092099,-439.08284,-439.081895,-439.126645,33.454,-1754.5095164191,-1764.6971250341,-1774.772409538,-1633.053894451 -gdb_124762,CC(O)C1=CC(N)=NN1,3.98904,1.01061,0.83072,1.7731,75.28,-0.1993,0.0278,0.2271,1365.1395,0.148963,-435.288619,-435.279568,-435.278624,-435.32245,34.072,-1716.9524752601,-1727.2699782381,-1737.345890251,-1594.6879941911 -gdb_124763,CC(O)C1=CC(N)=NO1,4.30348,0.93832,0.91284,2.357,71.93,-0.2327,-0.0008,0.2319,1331.3535,0.135777,-455.14155,-455.132608,-455.131664,-455.175531,33.122,-1636.9362926341,-1646.433641349,-1655.916557357,-1521.5035020481 -gdb_124764,CC(O)C1=CC(O)=NN1,4.0384,1.00976,0.8309,1.8107,70.87,-0.2177,0.0221,0.2397,1338.3559,0.136668,-455.168945,-455.16023,-455.159285,-455.202516,32.782,-1654.1269016891,-1663.7666949471,-1673.2489834461,-1538.436832413 -gdb_124765,CC(O)C1=CC(O)=NO1,4.34194,0.93806,0.91352,1.2882,67.66,-0.2546,-0.009,0.2456,1304.6793,0.123514,-475.019806,-475.011201,-475.010257,-475.05358,31.681,-1572.8117754331,-1581.632041937,-1590.52196194,-1463.9866546171 -gdb_124766,CC(O)C1=CC=NN1C,2.63764,1.42884,1.01109,1.7622,78.31,-0.2368,0.0137,0.2505,1197.2361,0.159945,-419.230849,-419.22172,-419.220776,-419.264829,33.601,-1829.305451674,-1840.463189203,-1851.132097221,-1700.7570954791 -gdb_124767,CC(O)C1=CN(C)N=C1,3.82907,1.01256,0.83225,3.3705,79.14,-0.2324,0.0192,0.2517,1394.807,0.159455,-419.228459,-419.219015,-419.218071,-419.263816,33.823,-1827.805705164,-1838.765777358,-1849.434685376,-1700.1214288621 -gdb_124768,CC(O)C1=CN(C)N=N1,4.30562,0.95904,0.89704,4.7295,75.35,-0.2535,-0.0052,0.2483,1357.6452,0.147527,-435.269337,-435.260102,-435.259158,-435.304637,32.756,-1704.8528467221,-1715.0548880441,-1725.130800057,-1583.510176374 -gdb_124769,CC(O)C1=CN=CN=N1,3.62231,1.23868,0.99928,2.5011,72.9,-0.2519,-0.0828,0.1691,1161.9312,0.124861,-434.074899,-434.066872,-434.065928,-434.108243,29.436,-1583.1838716941,-1592.3668384,-1601.256758403,-1473.9847555141 -gdb_124770,CC(O)C1=CN=NC=N1,3.68333,1.21621,0.98823,1.4761,72.85,-0.2494,-0.079,0.1704,1168.7741,0.124839,-434.07604,-434.067999,-434.067055,-434.109357,29.458,-1583.899859463,-1593.074041043,-1601.963961046,-1474.68380054 -gdb_124771,CC(O)C1=CN=NN1C,2.65452,1.43566,1.01115,3.7571,74.08,-0.2534,-0.004,0.2494,1177.5521,0.147835,-435.268311,-435.259285,-435.25834,-435.302309,32.666,-1704.209022488,-1714.542213191,-1724.617497695,-1582.049335422 -gdb_124772,CC(O)C1=CN=NN=N1,3.7042,1.22627,0.99819,3.7913,69.25,-0.2704,-0.0991,0.1713,1145.6012,0.111041,-450.068639,-450.060414,-450.05947,-450.102441,29.473,-1430.6514940101,-1438.821033681,-1447.117957679,-1328.1171509191 -gdb_124773,CC(O)C1=CNN=C1C,2.51077,1.39318,0.95233,1.5585,77.41,-0.2324,0.0283,0.2607,1239.0719,0.159602,-419.23476,-419.225487,-419.224543,-419.269097,34.411,-1831.759639373,-1842.8270156061,-1853.495923624,-1703.4353038911 -gdb_124774,CC(O)C1=CNN=C1N,2.57961,1.39908,0.96705,0.7387,74.05,-0.2049,0.0329,0.2378,1204.103,0.148863,-435.284187,-435.275091,-435.274146,-435.3179,34.196,-1714.171355372,-1724.460620445,-1734.535904949,-1591.8328282411 -gdb_124775,CC(O)C1=CNN=C1O,2.61652,1.41864,0.96241,1.9491,70.12,-0.2199,0.0266,0.2465,1183.7101,0.136555,-455.165262,-455.156463,-455.155519,-455.198869,33.012,-1651.815786042,-1661.402868544,-1670.885784552,-1536.14830709 -gdb_124776,CC(O)C1=CON=C1C,2.51367,1.38684,0.95101,2.9159,73.37,-0.2539,-0.0042,0.2497,1226.3635,0.146574,-439.085994,-439.076932,-439.075988,-439.120181,33.275,-1750.6785739741,-1760.9898018621,-1771.065713875,-1628.9976762751 -gdb_124777,CC(O)C1=CON=C1N,2.58743,1.39173,0.96719,2.6952,70.06,-0.2364,0.0036,0.24,1190.441,0.135986,-455.136163,-455.127359,-455.126415,-455.169705,32.892,-1633.5559016511,-1643.1398466081,-1652.6227626161,-1517.8476346141 -gdb_124778,CC(O)C1=CON=C1O,2.62417,1.4086,0.96371,1.8913,66.23,-0.2578,-0.0038,0.254,1170.2871,0.123753,-475.015728,-475.007254,-475.00631,-475.049108,31.543,-1570.2527937311,-1579.155263914,-1588.045183917,-1461.180434369 -gdb_124779,CC(O)C1=NC(C)=NN1,3.88898,1.05826,0.86161,1.9414,74.15,-0.2476,0.0151,0.2626,1345.0961,0.148104,-435.307358,-435.298196,-435.297252,-435.341696,33.112,-1728.7113664111,-1738.9592158901,-1749.035127903,-1606.765032405 -gdb_124780,CC(O)C1=NC(C)=NO1,4.20233,0.9812,0.92985,1.3549,70.64,-0.282,-0.0207,0.2613,1321.7287,0.134745,-455.158758,-455.14964,-455.148696,-455.193423,32.364,-1647.734467506,-1657.121374637,-1666.604290645,-1532.730893076 -gdb_124781,CC(O)C1=NC(N)=NN1,3.94122,1.07015,0.86834,2.2935,70.71,-0.2099,0.0193,0.2292,1301.997,0.137591,-451.358354,-451.349531,-451.348587,-451.391961,32.864,-1612.1076440311,-1621.6790388081,-1631.1619548161,-1496.079974913 -gdb_124782,CC(O)C1=NC(N)=NO1,4.23029,0.99651,0.9383,1.1971,67.2,-0.2416,-0.0122,0.2294,1276.0883,0.124242,-471.211011,-471.202208,-471.201263,-471.245127,32.088,-1531.919523939,-1540.614916152,-1549.504208646,-1422.9488210351 -gdb_124783,CC(O)C1=NC(O)=NO1,4.25355,0.99505,0.93913,2.5588,62.95,-0.2678,-0.0241,0.2437,1251.3825,0.111933,-491.08555,-491.077057,-491.076113,-491.119553,30.599,-1465.4625557851,-1473.4639230441,-1481.7608470421,-1363.1585084971 -gdb_124784,CC(O)C1=NC=CN=N1,3.5973,1.2758,1.01617,3.6305,73.21,-0.2487,-0.0839,0.1648,1148.5982,0.12472,-434.076944,-434.068887,-434.067943,-434.110313,29.553,-1584.4671275991,-1593.631269035,-1602.521189038,-1475.2836991441 -gdb_124785,CC(O)C1=NC=NN1C,2.64011,1.43492,1.04679,2.8295,73.46,-0.2581,0.0042,0.2623,1162.8911,0.148368,-435.295876,-435.286803,-435.285859,-435.330315,32.352,-1721.5063080731,-1731.8100058531,-1741.885917866,-1599.623352476 -gdb_124786,CC(O)C1=NC=NN=N1,3.69249,1.25925,1.03115,2.5735,68.69,-0.2639,-0.1031,0.1608,1124.851,0.112038,-450.101103,-450.092965,-450.092021,-450.134677,29.118,-1451.0229461861,-1459.2470791401,-1467.544003138,-1348.3455310431 -gdb_124787,CC(O)C1=NN(C)C=C1,3.53809,1.093,0.8855,4.0751,79.29,-0.2347,0.0165,0.2513,1340.332,0.159181,-419.233001,-419.22344,-419.222496,-419.269015,33.915,-1830.655851042,-1841.542504683,-1852.211412701,-1703.383848153 -gdb_124788,CC(O)C1=NN(C)C=N1,4.07405,1.01688,0.91399,4.5563,74.61,-0.2528,0.0032,0.256,1325.4234,0.148255,-435.296795,-435.287661,-435.286717,-435.331708,32.498,-1722.082988844,-1732.3484085751,-1742.424320588,-1600.497472513 -gdb_124789,CC(O)C1=NN(C)N=C1,3.55839,1.06934,0.924,1.8725,75.12,-0.2529,-0.0074,0.2455,1309.0721,0.147796,-435.27526,-435.265877,-435.264933,-435.311367,32.686,-1708.569582529,-1718.678752519,-1728.754664532,-1587.7333119441 -gdb_124790,CC(O)C1=NN(C)N=N1,4.22149,1.01475,0.9224,3.3646,71.13,-0.2707,-0.0277,0.243,1303.5955,0.13589,-451.317034,-451.307954,-451.30701,-451.352048,31.695,-1586.178972151,-1595.589097115,-1605.072013123,-1471.034208196 -gdb_124791,CC(O)C1=NNC(=O)N1,3.93962,1.07653,0.87086,3.1776,66.81,-0.2233,0.0095,0.2328,1274.1973,0.125048,-471.250478,-471.241834,-471.24089,-471.284155,31.698,-1556.685421642,-1565.480587786,-1574.370507789,-1447.439242287 -gdb_124792,CC(O)C1=NNC(C)=C1,4.06503,0.98954,0.83562,4.4414,78.96,-0.2382,0.0176,0.2557,1403.3893,0.159136,-419.24086,-419.231221,-419.230277,-419.276307,34.592,-1835.587444273,-1846.425152212,-1857.09406023,-1707.959643781 -gdb_124793,CC(O)C1=NNC(C)=N1,3.98327,1.04544,0.86794,4.593,74.38,-0.2497,0.006,0.2558,1343.7403,0.147622,-435.306299,-435.296797,-435.295853,-435.341794,33.426,-1728.04683438,-1738.0813307991,-1748.157242812,-1606.826528287 -gdb_124794,CC(O)C1=NNC(N)=C1,4.11805,0.99644,0.84146,5.1195,75.36,-0.2145,0.0299,0.2444,1360.9419,0.148297,-435.286319,-435.27693,-435.275986,-435.320776,34.516,-1715.50920456,-1725.614609496,-1735.690521509,-1593.6375441251 -gdb_124795,CC(O)C1=NNC(N)=N1,4.03224,1.05661,0.8769,5.2841,70.85,-0.2316,0.023,0.2545,1299.5261,0.136975,-451.356599,-451.347457,-451.346513,-451.390658,33.345,-1611.006365736,-1620.3775851421,-1629.8605011501,-1495.262330686 -gdb_124796,CC(O)C1=NNC(O)=C1,4.15325,0.99688,0.84103,4.3107,70.68,-0.228,0.031,0.2589,1333.555,0.135822,-455.164292,-455.155186,-455.154241,-455.198512,33.419,-1651.207102312,-1660.6015395511,-1670.0838280501,-1535.924286377 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-gdb_124841,CC1(Cc2n1ncc2)C,3.29104,1.40135,1.25943,2.9815,82.04,-0.2307,0.038,0.2687,1084.6509,0.160441,-382.071187,-382.062997,-382.062053,-382.103889,31.524,-1865.7919624791,-1877.5395584681,-1888.208466486,-1736.6976734541 -gdb_124842,CC1(Cc2n1nnc2)C,3.36179,1.38831,1.25957,5.3661,78.06,-0.247,0.015,0.2619,1066.6246,0.148329,-398.105886,-398.097855,-398.09691,-398.138316,30.621,-1738.9617259261,-1749.9199155931,-1759.995200097,-1616.0741284201 -gdb_124843,CC1(Cc2n1ncn2)C,3.37012,1.40129,1.27129,4.0321,77.13,-0.2498,0.0252,0.275,1060.9038,0.148895,-398.12998,-398.121932,-398.120988,-398.162709,30.407,-1754.080927772,-1765.0284497861,-1775.104361799,-1631.3809554571 -gdb_124844,CC1(Cn2c1ccn2)C,3.40579,1.32687,1.21365,3.1741,82.27,-0.2326,0.0339,0.2665,1112.8062,0.160711,-382.06547,-382.057266,-382.056322,-382.098168,31.388,-1862.204493526,-1873.9433043891,-1884.612212407,-1733.107694465 -gdb_124845,CC1(Cn2c1ncn2)C,3.42634,1.35944,1.24435,3.7815,77.38,-0.2518,0.0217,0.2736,1078.7048,0.14918,-398.124357,-398.116257,-398.115313,-398.157131,30.291,-1750.552444665,-1761.4673362111,-1771.543248224,-1627.880710255 -gdb_124846,CC1(Cn2c1cnn2)C,3.47266,1.31783,1.21474,5.4541,78.26,-0.2491,0.0106,0.2597,1093.6407,0.148609,-398.100012,-398.091977,-398.091033,-398.132446,30.498,-1735.27573806,-1746.231417691,-1756.307329704,-1612.3906505901 -gdb_124847,CC1(CC1)c2ccn[nH]2,3.56131,1.14279,1.10739,2.6374,81.1,-0.2316,0.0251,0.2567,1193.1284,0.161192,-382.08518,-382.076861,-382.075917,-382.119118,31.639,-1874.572695916,-1886.2393432441,-1896.908251262,-1746.2540080151 -gdb_124848,CC1(CC1)c2ccno2,3.56908,1.30389,1.03951,3.1361,79.26,-0.238,-0.0062,0.2318,1159.2038,0.148152,-401.940895,-401.932907,-401.931963,-401.973645,30.628,-1796.3034983461,-1807.2892984091,-1817.365210422,-1673.9768938861 -gdb_124849,CC1(CC1)c2cnn[nH]2,3.62213,1.15941,1.08821,4.8742,77.22,-0.2484,0.002,0.2505,1173.7536,0.149108,-398.121345,-398.113195,-398.112251,-398.155058,30.611,-1748.6623875571,-1759.5459036531,-1769.621815666,-1626.5798840981 -gdb_124850,CC1(CC1)c2cnno2,3.64009,1.29227,1.03785,4.357,75.83,-0.254,-0.0329,0.2211,1141.1456,0.135528,-417.983217,-417.975219,-417.974275,-418.015981,30.253,-1674.2567629001,-1684.34710762,-1693.830023628,-1558.3163175331 -gdb_124851,CC1(CC1)c2c[nH]nc2,3.57397,1.12489,1.06539,2.1596,80.67,-0.2318,0.0248,0.2566,1212.9417,0.161269,-382.082119,-382.073878,-382.072934,-382.115571,31.643,-1872.651890867,-1884.3674838971,-1895.036391915,-1744.0282335921 -gdb_124852,CC1(CC1)c2c[nH]nn2,3.60078,1.27902,1.02629,3.8983,78.22,-0.2332,0.0022,0.2354,1166.5223,0.149124,-398.124063,-398.116062,-398.115118,-398.156839,30.699,-1750.367957019,-1761.3449719561,-1771.420883969,-1627.6974776271 -gdb_124853,CC1(CC1)c2cnoc2,3.58085,1.13691,1.0496,3.2568,76.8,-0.2512,-0.0093,0.2419,1198.7475,0.147981,-401.932638,-401.924541,-401.923596,-401.966035,30.638,-1791.1221565331,-1802.0395581151,-1812.114842619,-1669.201550396 -gdb_124854,CC1(CC1)c2conn2,3.59759,1.27287,1.02214,3.7118,74.56,-0.2498,-0.036,0.2139,1154.2111,0.135609,-417.979312,-417.971386,-417.970442,-418.012056,30.078,-1671.8063402551,-1681.9418656231,-1691.424781631,-1555.853344708 -gdb_124855,CC1(CC1)c2[nH]ncn2,3.61517,1.30736,1.04545,3.1894,77.71,-0.241,0.0163,0.2573,1150.8941,0.150077,-398.152714,-398.144769,-398.143824,-398.185472,30.307,-1768.346717378,-1779.3588728191,-1789.434157323,-1645.6649428241 -gdb_124856,CC1(CC1)c2ncno2,3.61459,1.34439,1.06882,2.2211,74.6,-0.2652,-0.0205,0.2447,1120.5229,0.136699,-418.007081,-417.999219,-417.998275,-418.039832,29.482,-1689.2316376761,-1699.40732362,-1708.890239628,-1573.283034692 -gdb_124857,CC1(CC1)c2cc[nH]n2,3.54687,1.27884,1.02179,1.9354,81.84,-0.2228,0.0238,0.2467,1188.6516,0.16118,-382.086698,-382.07853,-382.077586,-382.119748,31.761,-1875.525254578,-1887.2866557651,-1897.955563783,-1746.6493386851 -gdb_124858,CC1(CC1)c2nc[nH]n2,3.59509,1.31869,1.05108,2.3615,77.56,-0.2361,0.0095,0.2455,1148.8201,0.149739,-398.150449,-398.14243,-398.141485,-398.183629,30.483,-1766.925409493,-1777.891129268,-1787.966413772,-1644.5084437371 -gdb_124859,CC1(CC1)c2cn[nH]n2,3.61927,1.27449,1.0249,0.5918,77.54,-0.2398,-0.0023,0.2375,1167.0819,0.149806,-398.128955,-398.120964,-398.12002,-398.161893,30.432,-1753.4377310471,-1764.4210210741,-1774.496933087,-1630.8689081131 -gdb_124860,CC1(CC1)c2n[nH]nn2,3.64574,1.32153,1.05706,1.915,74.08,-0.2579,-0.0226,0.2354,1126.4313,0.137609,-414.17075,-414.162903,-414.161959,-414.203472,29.487,-1631.060298358,-1641.244769428,-1650.7276854361,-1514.733307447 -gdb_124861,CC1(CC1)c2ccon2,3.57695,1.27265,1.02015,2.7031,77.87,-0.2502,-0.0089,0.2413,1173.9796,0.148059,-401.937157,-401.929153,-401.928209,-401.970398,30.645,-1793.9578697041,-1804.933629623,-1815.009541636,-1671.9393721631 -gdb_124862,CC1(CC1)c2ncon2,3.62797,1.30995,1.04811,1.0135,73.61,-0.2619,-0.0245,0.2374,1135.4182,0.136586,-418.002625,-417.994722,-417.993777,-418.036416,29.478,-1686.4354575721,-1696.5854156471,-1706.0677041461,-1571.139463948 -gdb_124863,CC1(CC1)c2cnon2,3.62358,1.2661,1.01965,3.8613,73.96,-0.2686,-0.0427,0.226,1156.7445,0.135996,-417.961865,-417.953977,-417.953033,-417.995006,29.71,-1660.858190732,-1671.0175614421,-1680.5004774501,-1545.1543162581 -gdb_124864,CC1(CC1)c2nnon2,3.65413,1.30521,1.04725,3.1107,70.51,-0.2796,-0.0681,0.2116,1119.8161,0.123579,-434.00677,-433.998918,-433.997974,-434.040111,29.084,-1540.4323110331,-1549.7250918141,-1558.615011817,-1431.2313123261 -gdb_124865,CC1(CC1)n2cccn2,3.53987,1.22891,1.19097,2.1572,81.24,-0.2368,0.0244,0.2611,1139.5477,0.160704,-382.081464,-382.073326,-382.072382,-382.114581,31.255,-1872.240872472,-1884.0210989291,-1894.690006947,-1743.406999682 -gdb_124866,CC1(CC1)n2ccnn2,3.60086,1.2175,1.20523,4.4733,77.05,-0.2542,0.0021,0.2563,1118.4112,0.148592,-398.118004,-398.109972,-398.109028,-398.151264,30.318,-1746.565879988,-1757.5234421461,-1767.599354159,-1624.1991149521 -gdb_124867,CC1(CC1)n2cncn2,3.60968,1.23821,1.18517,3.2935,76.45,-0.2593,0.0097,0.2689,1117.1541,0.14947,-398.143638,-398.135692,-398.134748,-398.176633,29.943,-1762.651445694,-1773.6629736261,-1783.738885639,-1640.118390773 -gdb_124868,CC1(CC1)n2cnnc2,3.61268,1.18232,1.17261,6.1683,75.79,-0.2456,0.0186,0.2641,1134.1496,0.148914,-398.132036,-398.124023,-398.123079,-398.16504,30.267,-1755.3710862761,-1766.3405711051,-1776.416483118,-1632.843678936 -gdb_124869,CC1(CC1)n2cnnn2,3.64947,1.22301,1.19846,5.9248,72.65,-0.276,-0.013,0.2629,1099.4653,0.136668,-414.15959,-414.151686,-414.150741,-414.192775,29.321,-1624.057297918,-1634.206000975,-1643.688289474,-1508.020843674 -gdb_124870,CC1(CC1)n2nccn2,3.57626,1.25107,1.2365,0.5536,77.63,-0.2558,-0.0006,0.2552,1103.9576,0.149145,-398.124708,-398.116705,-398.115761,-398.158445,30.016,-1750.772700324,-1761.7484602431,-1771.824372256,-1628.705257081 -gdb_124871,CC1(CC1)n2ncnn2,3.63942,1.30498,1.18716,2.9781,73.59,-0.28,-0.0224,0.2576,1084.6012,0.137126,-414.164235,-414.156379,-414.155435,-414.197749,29.058,-1626.972077223,-1637.1509007121,-1646.6338167201,-1511.14207344 -gdb_124872,CC1(CC1)n2nnnn2,3.68673,1.24626,1.23881,5.1231,69.51,-0.3051,-0.0435,0.2616,1066.8782,0.12429,-430.185743,-430.177929,-430.176985,-430.219422,28.432,-1491.864369451,-1501.180368065,-1510.0702880681,-1382.5152786201 -gdb_124873,CC1(CN1)C1=CC=NN1,3.65918,1.23121,1.03142,3.715,78.33,-0.2253,0.0242,0.2495,1174.6867,0.149965,-398.125672,-398.117592,-398.116648,-398.158924,30.736,-1751.377619,-1762.3050607261,-1772.380972739,-1629.005833892 -gdb_124874,CC1(CN1)C1=CC=NO1,3.68597,1.25755,1.05283,2.9578,75.17,-0.2429,-0.0078,0.2351,1144.7153,0.13675,-417.979955,-417.972048,-417.971104,-418.012887,29.724,-1672.2098285421,-1682.357276581,-1691.840192589,-1556.374804687 -gdb_124875,CC1(CN1)C1=CN=NN1,3.69265,1.25372,1.04417,5.8515,74.2,-0.2435,0.0047,0.2483,1143.8131,0.138187,-414.166459,-414.158663,-414.157719,-414.199088,29.455,-1628.367657239,-1638.584131268,-1648.067047276,-1511.9823079911 -gdb_124876,CC1(CN1)C1=CN=NO1,3.73816,1.25286,1.05468,4.7584,71.67,-0.2578,-0.0343,0.2235,1124.7671,0.124122,-434.021813,-434.013903,-434.012958,-434.054743,29.347,-1549.87192892,-1559.1283141791,-1568.017606673,-1440.413024014 -gdb_124877,CC1(CN1)C1=CNN=C1,3.65761,1.20177,1.01315,1.667,77.6,-0.2245,0.0263,0.2508,1189.592,0.15007,-398.125621,-398.117582,-398.116637,-398.158688,30.683,-1751.3456160411,-1762.2987856361,-1772.37407014,-1628.857741768 -gdb_124878,CC1(CN1)C1=CNN=N1,3.69494,1.24805,1.04242,2.8447,74.18,-0.2381,0.0022,0.2404,1147.9279,0.137827,-414.165268,-414.157371,-414.156427,-414.198135,29.76,-1627.6202940201,-1637.7733896401,-1647.256305648,-1511.384291914 -gdb_124879,CC1(CN1)C1=CON=C1,3.66072,1.21933,0.99822,4.4989,73.88,-0.2443,-0.0081,0.2361,1174.74,0.136872,-417.975255,-417.967414,-417.96647,-418.008118,29.66,-1669.260536242,-1679.4493998751,-1688.932315883,-1553.3822142661 -gdb_124880,CC1(CN1)C1=CON=N1,3.6829,1.23609,1.04357,3.75,70.51,-0.2536,-0.0365,0.2172,1135.7967,0.124239,-434.020012,-434.012162,-434.011217,-434.052892,29.221,-1548.7417852111,-1558.03582101,-1566.925113504,-1439.251504855 -gdb_124881,CC1(CN1)C1=NC=NN1,3.66988,1.3008,1.07462,3.5351,73.66,-0.2473,0.012,0.2594,1123.2426,0.138882,-414.195648,-414.187868,-414.186924,-414.228207,29.265,-1646.68401744,-1656.910531613,-1666.393447621,-1530.254742562 -gdb_124882,CC1(CN1)C1=NC=NO1,3.71269,1.34164,1.06761,3.242,70.86,-0.2634,-0.026,0.2374,1103.1434,0.125289,-434.043884,-434.036145,-434.035201,-434.076739,28.562,-1563.721680059,-1573.085369357,-1581.97528936,-1454.215711978 -gdb_124883,CC1(CN1)C1=NNC=C1,3.6343,1.2665,1.02963,1.1587,78.22,-0.2284,0.0262,0.2546,1168.3143,0.149929,-398.128398,-398.120364,-398.11942,-398.161259,30.851,-1753.088208534,-1764.044515674,-1774.120427687,-1630.471067407 -gdb_124884,CC1(CN1)C1=NNC=N1,3.68476,1.30079,1.06158,2.0832,73.75,-0.2389,0.0078,0.2467,1130.4303,0.138483,-414.188671,-414.180801,-414.179857,-414.221829,29.509,-1642.305887147,-1652.47592551,-1661.9588415181,-1526.25249016 -gdb_124885,CC1(CN1)C1=NNN=C1,3.69672,1.26219,1.03595,1.8533,73.91,-0.2432,-0.0004,0.2429,1146.4591,0.13849,-414.170168,-414.162294,-414.16135,-414.203073,29.547,-1630.69508812,-1640.862616447,-1650.3455324551,-1514.4829313561 -gdb_124886,CC1(CN1)C1=NOC=C1,3.66218,1.26645,1.02745,2.0788,74.26,-0.2516,-0.0065,0.2451,1151.9054,0.136842,-417.979195,-417.97136,-417.970416,-418.01192,29.734,-1671.732921702,-1681.925550389,-1691.408466397,-1555.768003484 -gdb_124887,CC1(CN1)C1=NOC=N1,3.71104,1.27212,1.07936,2.0199,69.63,-0.2555,-0.0262,0.2293,1114.4945,0.125258,-434.040303,-434.032554,-434.03161,-434.07331,28.578,-1561.47457033,-1570.831984538,-1579.721904541,-1452.063983617 -gdb_124888,CC1(CN1)C1=NON=C1,3.68882,1.26478,1.03006,4.2473,70.37,-0.2666,-0.0403,0.2263,1133.3736,0.124715,-434.003755,-433.99602,-433.995076,-434.036488,28.839,-1538.540371398,-1547.906570732,-1556.796490735,-1428.957847219 -gdb_124889,CC1(CN1)C1=NON=N1,3.73776,1.27898,1.06695,3.8239,66.6,-0.2691,-0.0707,0.1983,1100.4781,0.112139,-450.043929,-450.036168,-450.035224,-450.077391,28.234,-1415.14574662,-1423.606450467,-1431.9033744651,-1312.398050469 -gdb_124890,CC1(CO1)C1=CC=NN1,3.71086,1.25046,1.02457,2.6956,74.62,-0.234,0.0139,0.2479,1154.034,0.137098,-418.008914,-418.000919,-417.999975,-418.041998,30.05,-1690.3818616731,-1700.47408892,-1709.957004928,-1574.642219186 -gdb_124891,CC1(CO1)C1=CC=NO1,3.73358,1.26776,1.05179,1.9087,71.38,-0.2537,-0.0168,0.2369,1124.5985,0.123794,-437.861995,-437.854137,-437.853192,-437.894952,29.073,-1610.4598053971,-1619.749448633,-1628.638741127,-1501.3780334 -gdb_124892,CC1(CO1)C1=CN=NN1,3.74725,1.26297,1.04594,4.5299,70.45,-0.2536,-0.0059,0.2477,1123.1637,0.125109,-434.047836,-434.040047,-434.039103,-434.080564,28.899,-1566.2015956271,-1575.533909475,-1584.423829478,-1456.615933903 -gdb_124893,CC1(CO1)C1=CN=NO1,3.78733,1.26088,1.0556,3.479,67.93,-0.27,-0.0431,0.2269,1104.6065,0.111154,-453.903253,-453.895388,-453.894444,-453.936189,28.715,-1487.7454003751,-1496.1414707951,-1504.4383947931,-1385.0278246561 -gdb_124894,CC1(CO1)C1=CNN=C1,3.70783,1.21452,1.01231,1.0314,73.81,-0.2347,0.0185,0.2532,1168.1577,0.137159,-418.009382,-418.001397,-418.000453,-418.042432,30.022,-1690.6755358851,-1700.774038222,-1710.25695423,-1574.9145580921 -gdb_124895,CC1(CO1)C1=CNN=N1,3.7427,1.25741,1.04338,2.7879,70.4,-0.2503,-0.0051,0.2452,1127.2478,0.1249,-434.04796,-434.040112,-434.039168,-434.080855,29.093,-1566.2794067431,-1575.57469756,-1584.464617563,-1456.798539022 -gdb_124896,CC1(CO1)C1=CON=C1,3.71123,1.22851,1.00001,3.4978,70.15,-0.2561,-0.0164,0.2397,1153.4393,0.123891,-437.858381,-437.850568,-437.849624,-437.891322,29.035,-1608.1919878711,-1617.509869012,-1626.399789015,-1499.10017573 -gdb_124897,CC1(CO1)C1=CON=N1,3.73233,1.24628,1.04331,2.5567,66.81,-0.2684,-0.0443,0.2241,1115.3787,0.111279,-453.901819,-453.894012,-453.893068,-453.934737,28.573,-1486.8455524691,-1495.2780184111,-1503.574942409,-1384.116681588 -gdb_124898,CC1(CO1)C1=NC=NO1,3.76521,1.34951,1.07061,2.4415,67.04,-0.282,-0.0378,0.2443,1083.0592,0.112374,-453.925354,-453.917669,-453.916724,-453.958269,27.885,-1501.6139767841,-1510.122998824,-1518.419295313,-1398.883223376 -gdb_124899,CC1(CO1)C1=NNC=C1,3.67995,1.27553,1.03203,2.6508,74.4,-0.2401,0.0181,0.2581,1147.1708,0.136972,-418.012105,-418.004108,-418.003164,-418.045015,30.195,-1692.3842428921,-1702.475215121,-1711.9581311291,-1576.535413839 -gdb_124900,CC1(CO1)C1=NNN=C1,3.74528,1.27187,1.0379,1.7347,70.16,-0.2567,-0.0083,0.2484,1125.4295,0.12556,-434.053069,-434.045246,-434.044302,-434.085961,28.873,-1569.485350224,-1578.796328766,-1587.686248769,-1460.002599976 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-gdb_124909,CC12CC1C1=CN=NN21,3.79059,1.55393,1.272,5.3147,75,-0.2452,-0.0094,0.2357,986.1806,0.125732,-396.862855,-396.855803,-396.854858,-396.894234,27.34,-1586.8002060611,-1596.5956215511,-1605.484914045,-1476.6240583681 -gdb_124910,CC12CC1C1=NC=NN21,3.80486,1.59665,1.3131,3.7669,73.67,-0.2505,-0.012,0.2385,966.8292,0.126434,-396.888055,-396.881121,-396.880177,-396.919239,26.97,-1602.613432861,-1612.4828944131,-1621.372814416,-1492.3149209131 -gdb_124911,CC12CC1N1N=CC=C21,3.89372,1.49585,1.25928,3.1255,78.82,-0.2313,0.0032,0.2344,1015.8316,0.138017,-380.827025,-380.819925,-380.818981,-380.858319,28.079,-1712.920729935,-1723.5752052461,-1733.058121254,-1596.3138700101 -gdb_124912,CC12CC1N1N=CN=C21,3.92792,1.5386,1.29427,3.6396,73.66,-0.2515,-0.0134,0.2381,980.8995,0.126506,-396.885628,-396.87868,-396.877735,-396.916848,26.934,-1601.090468518,-1610.951144944,-1619.840437438,-1490.8145468941 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-gdb_124917,Cc1c(c(no1)O)C#C,2.03325,1.88582,0.98438,1.4573,73.52,-0.2365,-0.0205,0.216,1122.8483,0.099233,-436.663098,-436.654674,-436.65373,-436.696268,30.834,-1485.9927677381,-1493.1501353921,-1500.854063385,-1390.4156169301 -gdb_124918,Cc1c(c(n[nH]1)N)C#N,1.99511,1.91543,0.98411,4.2767,75.56,-0.2212,-0.0114,0.2098,1132.6589,0.114355,-413.041388,-413.032678,-413.031734,-413.075575,31.23,-1550.227099014,-1558.092924329,-1566.389848327,-1448.1903705601 -gdb_124919,Cc1c(c(no1)N)C#N,2.02975,1.90119,0.98849,1.4481,71.63,-0.2502,-0.0369,0.2133,1114.97,0.101214,-432.892475,-432.884064,-432.88312,-432.925778,30.201,-1469.053789792,-1476.2186875541,-1483.9226155471,-1373.199907515 -gdb_124920,Cc1c(c(n[nH]1)O)C#N,2.02081,1.90233,0.98593,5.7006,71.31,-0.2449,-0.0164,0.2285,1113.4537,0.102111,-432.918093,-432.909727,-432.908782,-432.951986,29.776,-1485.129315354,-1492.322451021,-1500.025751505,-1389.645663387 -gdb_124921,Cc1c(c(no1)O)C#N,2.02976,1.90949,0.98996,2.7857,67.63,-0.2738,-0.0434,0.2304,1096.5167,0.089075,-452.767429,-452.759404,-452.75846,-452.800452,28.566,-1402.8572378731,-1409.3758013651,-1416.4867333531,-1313.565217209 -gdb_124922,CC1=C(C)C(=N)C=NO1,2.28919,1.83608,1.03178,1.3421,81.78,-0.2292,-0.0496,0.1797,1126.3599,0.135312,-418.000099,-417.991361,-417.990417,-418.034022,31.716,-1684.850369838,-1694.476357898,-1703.959273906,-1569.6372074021 -gdb_124923,CC1=C(C)C(=N)N=NN1,2.3146,1.84707,1.04043,5.3873,82.08,-0.2154,-0.0456,0.1698,1117.6574,0.136221,-414.180266,-414.171448,-414.170504,-414.214174,32.014,-1637.0316740021,-1646.606833833,-1656.089749841,-1521.4489087651 -gdb_124924,CC1=C(C)C(=N)N=NO1,2.3285,1.84376,1.04216,2.8852,78.84,-0.2392,-0.0736,0.1656,1102.9213,0.122169,-434.036421,-434.027571,-434.026627,-434.070483,31.717,-1559.038580392,-1567.7051071911,-1576.5950271941,-1450.2900156741 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-gdb_124945,Cc1c(n(nn1)C=O)C,3.29997,1.29245,0.93957,5.9014,75.25,-0.2594,-0.0651,0.1943,1202.6681,0.123214,-434.091329,-434.082501,-434.081557,-434.125381,30.76,-1593.493844564,-1602.174176561,-1611.064096564,-1484.739004756 -gdb_124946,Cc1c(cn[nH]1)C(=O)N,2.69682,1.49974,0.9735,1.5784,73.06,-0.2435,-0.0073,0.2362,1149.8901,0.126037,-434.135056,-434.126396,-434.125452,-434.169482,31.2,-1620.932930607,-1629.718684116,-1638.608604119,-1512.4127791651 -gdb_124947,Cc1c(cn[nH]1)C2CC2,2.92791,1.26705,0.95668,2.6525,83.07,-0.2125,0.0283,0.2408,1257.7216,0.160897,-382.086831,-382.078124,-382.07718,-382.121727,31.918,-1875.608713275,-1887.031887111,-1897.700795129,-1747.8911789961 -gdb_124948,CC1=C(C=NN1)C1CN1,2.8743,1.36574,0.97945,3.5563,78.04,-0.2334,0.0178,0.2512,1194.1349,0.150008,-398.125874,-398.11742,-398.116476,-398.159992,30.753,-1751.504375818,-1762.197129178,-1772.273041191,-1629.676013504 -gdb_124949,CC1=C(C=NN1)C1CO1,2.99924,1.2824,0.96038,3.8424,75.82,-0.2276,0.0202,0.2479,1209.3456,0.137023,-418.009037,-418.000683,-417.999739,-418.043005,30.083,-1690.45904528,-1700.325996796,-1709.808912804,-1575.2741207491 -gdb_124950,Cc1c(cn[nH]1)N2CC2,2.94296,1.3568,1.0076,1.4268,79.75,-0.2197,0.0256,0.2452,1190.8197,0.149136,-398.118261,-398.109847,-398.108903,-398.152297,30.947,-1746.727149801,-1757.445003521,-1767.520915534,-1624.847331749 -gdb_124951,Cc1c(cno1)C(=O)N,2.74629,1.4892,0.97491,2.408,69.41,-0.26,-0.0297,0.2303,1133.9741,0.112653,-453.985799,-453.97734,-453.976396,-454.019558,30.347,-1539.543758289,-1547.567088363,-1555.8640123611,-1437.3426224771 -gdb_124952,Cc1c(cno1)C2CC2,3.00177,1.25587,0.95792,3.4676,79.52,-0.2305,-0.0034,0.2271,1241.9289,0.147832,-401.940685,-401.932267,-401.931323,-401.974731,30.821,-1796.171721456,-1806.8876926491,-1816.963604662,-1674.6583686601 -gdb_124953,CC1=C(C=NO1)C1CN1,2.93443,1.36114,0.98407,2.7512,74.47,-0.2527,-0.0134,0.2393,1174.8133,0.136862,-417.9787,-417.970495,-417.969551,-418.012389,29.724,-1671.422304747,-1681.3827551041,-1690.8656711121,-1556.062305205 -gdb_124954,CC1=C(C=NO1)C1CO1,3.07916,1.27068,0.96198,3.5538,72.27,-0.2462,-0.0123,0.2339,1193.4504,0.123809,-437.861906,-437.85376,-437.852816,-437.895653,29.068,-1610.403957096,-1619.5128777401,-1628.4027977431,-1501.817917209 -gdb_124955,Cc1c(cno1)N2CC2,3.01164,1.3435,1.00805,3.0498,76.29,-0.2375,-0.0062,0.2312,1176.2274,0.135929,-417.970924,-417.962735,-417.96179,-418.004575,29.905,-1666.5427947631,-1676.513285264,-1685.9955737631,-1551.158949879 -gdb_124956,Cc1c(c(n[nH]1)C)C=O,2.2542,1.66048,0.9676,4.7344,78.67,-0.242,-0.0349,0.2071,1184.6426,0.135737,-418.062705,-418.05358,-418.052636,-418.097282,32.034,-1724.1361982921,-1733.519340369,-1743.0022563771,-1609.333426742 -gdb_124957,Cc1c(c(on1)C)C=O,2.28989,1.6526,0.97137,2.6995,74.69,-0.2596,-0.0534,0.2062,1167.0176,0.122539,-437.914958,-437.906072,-437.905128,-437.948947,31.127,-1643.6945645641,-1652.339128548,-1661.229048551,-1535.260381855 -gdb_124958,Cc1c(c(n[nH]1)N)C=O,2.3619,1.66728,0.98418,4.0697,76.23,-0.2081,-0.0323,0.1758,1143.9694,0.125375,-434.118226,-434.109561,-434.108617,-434.151882,31.669,-1610.3719541371,-1619.154570101,-1628.044490104,-1501.368620765 -gdb_124959,Cc1c(c(no1)N)C=O,2.4004,1.66176,0.98868,2.181,71.84,-0.2337,-0.0538,0.1799,1125.7477,0.112048,-453.970373,-453.961863,-453.960918,-454.003716,30.828,-1529.8638044551,-1537.85513157,-1546.151428059,-1427.401624899 -gdb_124960,Cc1c(c(n[nH]1)O)C=O,2.49017,1.64592,0.99708,5.7292,71.54,-0.2349,-0.0486,0.1864,1115.3159,0.113533,-453.997029,-453.988866,-453.987921,-454.030503,29.454,-1546.5906843591,-1554.799757097,-1563.096053586,-1444.210708482 -gdb_124961,Cc1c(c(no1)O)C=O,2.52621,1.64235,1.00149,4.766,67.6,-0.2635,-0.071,0.1925,1097.6615,0.100166,-473.84658,-473.838584,-473.83764,-473.879678,28.608,-1464.4535213131,-1471.87883531,-1479.5827633031,-1368.575166185 -gdb_124962,Cc1c(cn[nH]1)CC#C,2.99688,1.22107,0.95818,2.3555,79.66,-0.2285,0.0234,0.252,1224.8612,0.136033,-380.865054,-380.856109,-380.855165,-380.899535,32.379,-1736.784269696,-1746.2809909021,-1755.76390691,-1622.1772809541 -gdb_124963,Cc1c(cno1)CC#C,3.0903,1.21965,0.94946,2.9923,76.01,-0.247,-0.01,0.237,1210.6062,0.12281,-400.717392,-400.708628,-400.707683,-400.751856,31.351,-1656.3959742331,-1665.1177218241,-1674.007014318,-1548.5158819711 -gdb_124964,Cc1c(nn[nH]1)CC#C,3.06445,1.25295,0.96012,4.3239,75.99,-0.2448,0.0002,0.245,1196.9516,0.123946,-396.904202,-396.895471,-396.894527,-396.938386,31.362,-1612.7458206841,-1621.4876485631,-1630.377568566,-1504.3298357361 -gdb_124965,Cc1c(nno1)CC#C,3.14373,1.2529,0.9522,3.79,72.55,-0.2613,-0.036,0.2253,1182.5037,0.110376,-416.761901,-416.753261,-416.752317,-416.79607,30.791,-1535.7216009701,-1543.6319794241,-1551.9289034221,-1434.0337675201 -gdb_124966,Cc1cn[nH]c1CC#C,3.15592,1.19533,0.87631,2.555,80.15,-0.2255,0.0278,0.2533,1284.5457,0.135829,-380.86555,-380.856507,-380.855563,-380.901289,32.299,-1737.09551416,-1746.5307394841,-1756.013655492,-1623.2779317401 -gdb_124967,Cc1c([nH]nn1)CC#C,3.33719,1.17629,0.87915,4.4631,76.35,-0.2414,0.0062,0.2476,1264.5692,0.123725,-396.904206,-396.895358,-396.894414,-396.939408,31.293,-1612.7483307201,-1621.4167400461,-1630.306660049,-1504.9711499341 -gdb_124968,Cc1cnoc1CC#C,3.02526,1.24648,0.9524,3.0267,76.26,-0.247,-0.0087,0.2384,1207.7683,0.122867,-400.715787,-400.707033,-400.706089,-400.750219,31.335,-1655.388822288,-1664.1168449691,-1673.006764972,-1547.4886497381 -gdb_124969,Cc1c(onn1)CC#C,3.1676,1.25196,0.94618,3.8659,72.69,-0.2604,-0.0347,0.2257,1185.4327,0.110279,-416.759608,-416.750893,-416.749949,-416.794199,30.841,-1534.2827228331,-1542.1460381121,-1550.4429621101,-1432.8596981811 -gdb_124970,Cc1c(cn[nH]1)CC#N,3.05898,1.23827,0.96188,3.0717,74.61,-0.2435,0.012,0.2555,1190.3025,0.125879,-396.973913,-396.965395,-396.96445,-397.008104,30.18,-1656.490100583,-1665.3655878791,-1674.254880373,-1548.0785081981 -gdb_124971,Cc1c(cno1)CC#N,3.14737,1.23314,0.9506,2.7219,71.13,-0.2631,-0.0227,0.2403,1179.048,0.112524,-416.824619,-416.816233,-416.815288,-416.858911,29.251,-1575.077710432,-1583.1474761721,-1591.4437726611,-1473.467060589 -gdb_124972,Cc1c(nn[nH]1)CC#N,3.10876,1.26961,0.96369,3.9719,70.99,-0.261,-0.0119,0.2491,1164.1378,0.113661,-413.012415,-413.004042,-413.003098,-413.046588,29.223,-1532.046280757,-1540.1235766051,-1548.4205006031,-1430.0007671771 -gdb_124973,Cc1c(nno1)CC#N,3.19432,1.26722,0.95311,2.1528,67.71,-0.2791,-0.0494,0.2298,1151.5996,0.099996,-432.868508,-432.860196,-432.859251,-432.902731,28.728,-1454.014281589,-1461.241302742,-1468.944603226,-1358.7377075921 -gdb_124974,Cc1cn[nH]c1CC#N,3.1468,1.20287,0.88154,3.7724,75.15,-0.242,0.0109,0.253,1253.4458,0.125525,-396.971563,-396.962888,-396.961944,-397.006792,30.256,-1655.015454433,-1663.7924228161,-1672.682342819,-1547.2552163901 -gdb_124975,Cc1c([nH]nn1)CC#N,3.33772,1.18336,0.88318,3.8834,71.42,-0.2582,-0.0099,0.2483,1233.875,0.113324,-413.009166,-413.000655,-412.999711,-413.044462,29.279,-1530.007504016,-1537.998203622,-1546.29512762,-1428.6666830431 -gdb_124976,Cc1cnoc1CC#N,3.08561,1.25582,0.95056,2.3945,71.33,-0.2637,-0.0249,0.2388,1178.8003,0.112459,-416.822095,-416.813644,-416.8127,-416.856738,29.29,-1573.493877716,-1581.5228553711,-1589.8197793691,-1472.1034835321 -gdb_124977,Cc1c(onn1)CC#N,3.25709,1.26224,0.93963,2.0191,67.84,-0.277,-0.0505,0.2265,1157.6035,0.099844,-432.864722,-432.85633,-432.855386,-432.899372,28.843,-1451.638532515,-1458.8153529481,-1466.5192809411,-1356.6299048611 -gdb_124978,Cc1c(cn[nH]1)CC=O,2.97809,1.22608,0.94732,1.36,75.85,-0.2312,-0.0235,0.2077,1216.4598,0.13628,-418.045906,-418.037085,-418.03614,-418.080465,31.053,-1713.5946746011,-1723.1685794141,-1732.650867913,-1598.7806078891 -gdb_124979,Cc1c(cno1)CC=O,3.04757,1.21103,0.93739,1.8956,72.11,-0.2483,-0.0347,0.2135,1208.2647,0.122907,-437.897579,-437.888873,-437.887929,-437.932314,30.116,-1632.7890856531,-1641.546601257,-1650.43652126,-1524.8230246581 -gdb_124980,Cc1c(nn[nH]1)CC=O,2.98189,1.25632,0.95845,3.1011,72.01,-0.244,-0.0306,0.2134,1187.9504,0.124104,-434.084604,-434.075922,-434.074978,-434.119185,30.085,-1589.2738465391,-1598.04579485,-1606.935714853,-1480.8509589921 -gdb_124981,Cc1c(nno1)CC=O,3.02448,1.24392,0.95115,1.8855,68.69,-0.2581,-0.0446,0.2135,1178.5796,0.110379,-453.941696,-453.933051,-453.932107,-453.976367,29.638,-1511.868728862,-1519.775342262,-1528.0722662601,-1410.2398812581 -gdb_124982,Cc1cn[nH]c1CC=O,2.88072,1.15483,0.88126,2.5748,76.54,-0.236,-0.0344,0.2016,1291.8512,0.135879,-418.043691,-418.034649,-418.033705,-418.07974,31.183,-1712.2047421661,-1721.6399674901,-1731.122883498,-1598.3256638641 -gdb_124983,Cc1c([nH]nn1)CC=O,3.03036,1.1372,0.88233,3.2261,72.61,-0.2504,-0.0446,0.2057,1272.697,0.12368,-434.08186,-434.072962,-434.072017,-434.118034,30.207,-1587.5519618431,-1596.1883682101,-1605.0776607041,-1480.1286961331 -gdb_124984,Cc1cnoc1CC=O,2.94786,1.21315,0.93161,1.4069,72.62,-0.2492,-0.0442,0.205,1219.8214,0.122834,-437.896168,-437.887394,-437.88645,-437.931382,30.152,-1631.9036704541,-1640.618515446,-1649.5084354491,-1524.23818627 -gdb_124985,Cc1c(onn1)CC=O,2.96597,1.12455,0.88498,2.4032,69.5,-0.2597,-0.0536,0.2061,1263.3589,0.110011,-453.939744,-453.930968,-453.930024,-453.975083,29.825,-1510.6438312941,-1518.4682410151,-1526.7651650131,-1409.434159702 -gdb_124986,Cc1c(cn[nH]1)CCO,3.04251,0.98088,0.78975,2.7328,78.15,-0.2257,0.0258,0.2516,1441.7844,0.159936,-419.231098,-419.221518,-419.220574,-419.266869,33.731,-1829.461701415,-1840.3364323851,-1851.005340403,-1702.037213839 -gdb_124987,Cc1c(cno1)CCO,3.10061,0.96778,0.78246,2.9914,74.69,-0.2443,-0.0059,0.2385,1436.4947,0.14679,-439.084667,-439.075336,-439.074392,-439.120091,32.679,-1749.8458695311,-1759.988297498,-1770.064209511,-1628.9412004651 -gdb_124988,Cc1c(nn[nH]1)CCO,3.0384,0.99352,0.79609,3.7531,74.7,-0.2399,0.0011,0.2411,1419.4564,0.148025,-435.271091,-435.261778,-435.260834,-435.306549,32.686,-1705.9534975081,-1716.106593128,-1726.182505141,-1584.7099735821 -gdb_124989,Cc1c(nno1)CCO,3.10615,0.98138,0.7907,2.9362,71.51,-0.2553,-0.0343,0.221,1411.0316,0.134404,-455.129814,-455.120585,-455.11964,-455.165132,32.168,-1629.5718470101,-1638.8891006421,-1648.3713891411,-1514.9780359571 -gdb_124990,Cc1cn[nH]c1CCO,2.97011,1.00554,0.80056,2.4125,78.19,-0.2247,0.0265,0.2513,1428.6537,0.159967,-419.230566,-419.221,-419.220056,-419.266223,33.725,-1829.1278666271,-1840.0113827231,-1850.6802907411,-1701.6318430251 -gdb_124991,Cc1c([nH]nn1)CCO,3.08217,0.99346,0.79978,4.2702,74.46,-0.2403,0.0041,0.2444,1411.9451,0.14779,-435.26974,-435.260308,-435.259364,-435.305572,32.73,-1705.1057328491,-1715.1841548981,-1725.2600669111,-1584.096897289 -gdb_124992,Cc1cnoc1CCO,2.98715,1.01062,0.79674,2.7855,75.09,-0.2437,-0.0051,0.2386,1420.9892,0.146841,-439.084341,-439.074981,-439.074037,-439.119822,32.689,-1749.6413015971,-1759.765531803,-1769.841443816,-1628.7724005441 -gdb_124993,Cc1c(onn1)CCO,3.13742,0.99466,0.79473,3.5589,71.71,-0.2575,-0.032,0.2256,1404.6849,0.134262,-455.128892,-455.11955,-455.118606,-455.164455,32.207,-1628.9932837121,-1638.2396288271,-1647.7225448351,-1514.553212364 -gdb_124994,Cc1c(onc1O)CN,2.97223,1.21613,0.92111,1.8055,71.83,-0.2389,-0.0016,0.2373,1254.842,0.136182,-455.143157,-455.134018,-455.133074,-455.177692,32.79,-1637.944699597,-1647.3184290391,-1656.8013450471,-1522.859548997 -gdb_124995,Cc1c(c(n[nH]1)N)CO,2.15599,1.61515,0.97337,3.0774,75.91,-0.1955,0.0304,0.2258,1200.833,0.148944,-435.291027,-435.281691,-435.280747,-435.325127,34.351,-1718.4635169321,-1728.6021798451,-1738.6780918581,-1596.367835784 -gdb_124996,Cc1c(c(no1)N)CO,2.20726,1.60207,0.97732,2.9603,72.11,-0.2246,0.0054,0.23,1182.4902,0.136134,-455.146919,-455.137952,-455.137008,-455.180629,33.007,-1640.3053884551,-1649.787049445,-1659.269965453,-1524.7025429301 -gdb_124997,Cc1c(c(n[nH]1)O)CO,2.09096,1.63775,0.96811,2.1635,71.44,-0.2198,0.0212,0.241,1185.6566,0.136467,-455.169326,-455.160152,-455.159208,-455.203414,33.297,-1654.3659826181,-1663.717749245,-1673.200665253,-1539.000335495 -gdb_124998,Cc1c(c(no1)O)CO,2.12574,1.63393,0.96463,0.9577,67.78,-0.2464,-0.0052,0.2411,1171.2517,0.123583,-475.022471,-475.013626,-475.012682,-475.056324,31.923,-1574.4840869181,-1583.153751262,-1592.043671265,-1465.7085393131 -gdb_124999,Cc1c([nH]nc1N)CO,3.10779,1.19556,0.88229,3.2978,76.09,-0.1946,0.0338,0.2284,1291.5394,0.148364,-435.286066,-435.276459,-435.275515,-435.32061,34.604,-1715.350444783,-1725.319052757,-1735.39496477,-1593.533377631 -gdb_125000,Cc1c([nH]nc1O)CO,3.12052,1.20039,0.88329,3.1011,71.81,-0.2094,0.029,0.2384,1266.9758,0.135955,-455.166826,-455.15745,-455.156506,-455.201449,33.44,-1652.7972101181,-1662.022219927,-1671.505135935,-1537.7672803101 -gdb_125001,Cc1c(onc1N)CO,2.94601,1.27304,0.92573,2.8014,71.94,-0.2291,0.0008,0.2299,1230.6761,0.135789,-455.141371,-455.132193,-455.131249,-455.175459,33.334,-1636.8239685231,-1646.173225114,-1655.6561411221,-1521.4583214 -gdb_125002,Cc1c(onc1O)CO,2.96207,1.27374,0.92825,1.0741,67.96,-0.2471,-0.0067,0.2405,1208.1029,0.123564,-475.020231,-475.011364,-475.01042,-475.054181,31.919,-1573.0784667581,-1581.7343259041,-1590.6242459071,-1464.3637875261 -gdb_125003,CC1=C(N)C(=N)C=NN1,2.32523,1.86411,1.04258,3.7274,84.49,-0.1797,-0.0178,0.1619,1107.6834,0.138381,-414.207183,-414.198777,-414.197833,-414.239965,32.166,-1653.922333755,-1663.756027294,-1673.238943302,-1537.632993384 -gdb_125004,CC1=C(N)C(=N)C=NO1,2.3442,1.8671,1.04735,1.8777,80.45,-0.2034,-0.0472,0.1562,1090.4081,0.124856,-434.052182,-434.043903,-434.042959,-434.084942,31.266,-1568.928749741,-1577.953584179,-1586.843504182,-1459.363168305 -gdb_125005,CC1=C(N)C(=N)N=NN1,2.38356,1.87449,1.05719,5.5205,80.77,-0.194,-0.0359,0.1581,1081.0669,0.125858,-430.235221,-430.226883,-430.225939,-430.268009,31.491,-1522.912259753,-1531.899443651,-1540.789363654,-1413.004058403 -gdb_125006,CC1=C(N)C(=N)N=NO1,2.39457,1.87543,1.05986,3.5609,77.76,-0.2121,-0.0683,0.1438,1065.8064,0.111818,-450.08753,-450.079165,-450.07822,-450.120491,31.125,-1442.505766529,-1450.58745494,-1458.883751429,-1339.4436883691 -gdb_125007,CC1=C(N)C(=N)NN=C1,2.33494,1.86194,1.04306,1.6607,82.69,-0.1878,-0.0232,0.1646,1107.7783,0.138341,-414.218883,-414.210531,-414.209587,-414.251443,32.213,-1661.264189055,-1671.13176808,-1680.614684088,-1544.835541686 -gdb_125008,CC1=C(N)C(=N)NN=N1,2.39407,1.87692,1.05939,2.1677,79.64,-0.204,-0.0409,0.1631,1079.1204,0.125575,-430.245637,-430.237305,-430.23636,-430.278258,31.659,-1529.448393497,-1538.439342449,-1547.328634943,-1419.435398144 -gdb_125009,CC1=C(N)C(=N)ON=C1,2.3574,1.85808,1.04613,4.1541,79.03,-0.209,-0.0446,0.1644,1091.9364,0.124466,-434.068177,-434.059703,-434.058759,-434.101143,31.694,-1578.965756196,-1587.868226379,-1596.758146382,-1469.529441614 -gdb_125010,CC1=C(N)C(=N)ON=N1,2.40931,1.841,1.05043,4.4706,76.87,-0.2278,-0.065,0.1628,1073.3041,0.11101,-450.105806,-450.096967,-450.096023,-450.139248,32.01,-1453.974121013,-1461.758370158,-1470.055294156,-1351.213874682 -gdb_125011,Cc1c(c(n[nH]1)C#C)N,3.37027,1.28318,0.93649,3.1071,82.77,-0.1996,0,0.1996,1207.0606,0.124459,-396.922042,-396.912961,-396.912017,-396.955688,33.294,-1623.940581244,-1632.462780973,-1641.352700976,-1515.186996454 -gdb_125012,Cc1c(c(n[nH]1)C#N)N,3.36988,1.28989,0.93978,6.5686,76.43,-0.2184,-0.0218,0.1967,1179.3225,0.114327,-413.028106,-413.019427,-413.018482,-413.061623,31.037,-1541.892524476,-1549.77780257,-1558.074099059,-1439.435364992 -gdb_125013,Cc1c(c(no1)C#C)N,3.4187,1.28544,0.94111,3.8502,78.68,-0.2157,-0.0302,0.1855,1188.755,0.111187,-416.772408,-416.763457,-416.762513,-416.806177,32.246,-1542.314838033,-1550.0300611881,-1558.326985186,-1440.376000983 -gdb_125014,Cc1c(c(no1)C#N)N,3.41583,1.29183,0.94411,5.6117,72.71,-0.2341,-0.0542,0.1799,1161.826,0.100788,-432.874829,-432.86621,-432.865266,-432.90851,30.234,-1457.980765978,-1465.0151418681,-1472.719069861,-1362.364082103 -gdb_125015,Cc1c(c(=O)cn[nH]1)N,2.34,1.86369,1.04539,5.5392,78.21,-0.1982,-0.0285,0.1696,1087.2401,0.12629,-434.106016,-434.097821,-434.096877,-434.138614,31.022,-1602.7100692471,-1611.7876144411,-1620.677534444,-1493.042831353 -gdb_125016,Cc1c(c(=O)cno1)N,2.3537,1.86981,1.0501,3.5877,74.49,-0.22,-0.0599,0.1602,1070.3081,0.11242,-453.948262,-453.940072,-453.939128,-453.98108,30.385,-1515.9889529561,-1524.181082951,-1532.478006949,-1413.197331175 -gdb_125017,Cc1c(c(=O)nn[nH]1)N,2.3986,1.87775,1.06113,7.5358,74.48,-0.2132,-0.0459,0.1673,1060.5704,0.113469,-450.131188,-450.12298,-450.122036,-450.164066,30.463,-1469.9015544511,-1478.081761775,-1486.378685773,-1366.787393044 -gdb_125018,Cc1c(c(=O)nno1)N,2.39534,1.87766,1.06085,5.3269,72.04,-0.2277,-0.081,0.1467,1047.6854,0.098866,-469.982271,-469.973851,-469.972907,-470.015431,30.668,-1388.7257351931,-1395.884357865,-1403.5882858581,-1292.526095457 -gdb_125019,Cc1cn[nH]c(=O)c1N,2.35693,1.85882,1.04646,3.3393,76.87,-0.2062,-0.0327,0.1735,1087.2012,0.126465,-434.125459,-434.117313,-434.116369,-434.15792,30.929,-1614.910726734,-1624.0190198691,-1632.908939872,-1505.157520107 -gdb_125020,Cc1c(c(=O)[nH]nn1)N,2.41269,1.87606,1.06277,2.9922,73.86,-0.2219,-0.0505,0.1714,1058.7053,0.113601,-450.150755,-450.142615,-450.14167,-450.183291,30.432,-1482.180023054,-1490.40290099,-1498.699197479,-1378.851253569 -gdb_125021,Cc1cnoc(=O)c1N,2.37344,1.86151,1.05037,5.9594,73.29,-0.2258,-0.0566,0.1692,1071.5846,0.11234,-453.968602,-453.960307,-453.959363,-454.001433,30.671,-1528.752486016,-1536.878727566,-1545.175651564,-1425.969021852 -gdb_125022,Cc1c(c(=O)onn1)N,2.42851,1.82993,1.05042,6.0997,71.33,-0.2442,-0.0759,0.1683,1056.1595,0.098742,-470.004968,-469.996215,-469.995271,-470.038424,31.095,-1402.9683069661,-1409.917969141,-1417.6218971341,-1306.954409894 -gdb_125023,Cc1c(c(n[nH]1)C=O)N,3.33817,1.22101,0.89998,6.4908,76.89,-0.2108,-0.0391,0.1717,1237.5883,0.124654,-434.0964,-434.087376,-434.086431,-434.130544,31.911,-1596.6759427031,-1605.2332829361,-1614.12257543,-1487.978833723 -gdb_125024,Cc1c(c(no1)C=O)N,3.22802,1.34626,0.95691,3.1762,72.54,-0.219,-0.0677,0.1513,1160.6767,0.112129,-453.955363,-453.946841,-453.945897,-453.988694,30.6,-1520.444894365,-1528.4286913721,-1536.72561537,-1417.9751847011 -gdb_125025,Cc1c(c(n[nH]1)CO)N,2.97685,1.27135,0.93619,3.2022,76.16,-0.1888,0.0264,0.2151,1246.0061,0.148873,-435.284612,-435.275161,-435.274216,-435.319036,34.338,-1714.438046697,-1724.5045460751,-1734.579830579,-1592.545678465 -gdb_125026,Cc1c(c(no1)CO)N,3.02291,1.27197,0.94495,2.9298,72.61,-0.206,-0.0028,0.2032,1225.5549,0.135841,-455.138347,-455.129183,-455.128239,-455.172527,33.15,-1634.9263813071,-1644.2844230241,-1653.767339032,-1519.618465012 -gdb_125027,Cc1c(cnn1C=O)N,3.30346,1.28971,0.93401,5.7328,77.31,-0.2124,-0.0401,0.1723,1192.6321,0.124732,-434.100856,-434.092079,-434.091135,-434.134585,31.347,-1599.472122807,-1608.184457763,-1617.074377766,-1490.514597592 -gdb_125028,CC1=C(N)C=NNC1=N,2.28348,1.8759,1.03732,3.0829,82.16,-0.1919,-0.0331,0.1588,1108.8198,0.137925,-414.211154,-414.202627,-414.201683,-414.244318,32.458,-1656.414171994,-1666.171936944,-1675.654852952,-1540.3645400611 -gdb_125029,Cc1c(cn[nH]c1=O)N,2.30051,1.87983,1.04189,4.6309,76.32,-0.2172,-0.0402,0.177,1086.8752,0.126134,-434.120883,-434.11266,-434.111716,-434.153456,31.184,-1612.03924555,-1621.099220492,-1629.989140495,-1502.356319931 -gdb_125030,CC1=C(N)C=NOC1=N,2.29781,1.87777,1.04079,5.0031,78.58,-0.2112,-0.0533,0.1578,1092.5018,0.124305,-434.060101,-434.051627,-434.050683,-434.093236,31.77,-1573.897993512,-1582.800463695,-1591.690383698,-1464.567727951 -gdb_125031,Cc1c(cnoc1=O)N,2.30699,1.88961,1.04606,7.033,72.65,-0.2349,-0.0618,0.1731,1070.7858,0.112165,-453.964477,-453.956168,-453.955224,-453.997347,30.847,-1526.164011391,-1534.281467815,-1542.578391813,-1423.405020078 -gdb_125032,Cc1cnn(c1N)C=O,3.40686,1.27876,0.93759,5.9597,76.26,-0.2245,-0.0375,0.1871,1198.5728,0.124823,-434.103111,-434.094417,-434.093473,-434.136609,31.206,-1600.887155602,-1609.6515738051,-1618.541493808,-1491.784675808 -gdb_125033,Cc1c(n(nn1)C=O)N,3.4289,1.29408,0.9474,6.6589,72.11,-0.2369,-0.0593,0.1776,1174.2049,0.112188,-450.137121,-450.128425,-450.127481,-450.170801,30.608,-1473.624565348,-1481.49854828,-1489.795472278,-1371.013666159 -gdb_125034,Cc1c(cnnc1N)O,2.33964,1.84655,1.04033,5.4832,75.46,-0.2205,-0.0252,0.1953,1088.6456,0.125332,-434.099298,-434.091101,-434.090157,-434.131747,31.383,-1598.494463785,-1607.570753961,-1616.460673964,-1488.73372705 -gdb_125035,Cc1c(nnn1C=O)N,3.32475,1.30798,0.94579,5.9065,72.71,-0.2255,-0.0635,0.162,1167.2585,0.112485,-450.138789,-450.130184,-450.12924,-450.172155,30.488,-1474.67125036,-1482.602336611,-1490.899260609,-1371.863313345 -gdb_125036,CC1=C(N)N=NNC1=N,2.33654,1.89894,1.05519,1.4436,78.76,-0.2064,-0.0538,0.1527,1079.2205,0.125631,-430.242783,-430.234382,-430.233438,-430.275907,31.573,-1527.657482811,-1536.605133642,-1545.495053645,-1417.960124485 -gdb_125037,CC1=C(N)N=NNC1=O,2.34881,1.90646,1.05977,3.226,72.91,-0.2297,-0.0602,0.1694,1057.4418,0.113722,-450.151616,-450.143475,-450.14253,-450.184196,30.395,-1482.720308303,-1490.94255873,-1499.238855219,-1379.419149214 -gdb_125038,CC1=C(N)N=NOC1=N,2.34554,1.89993,1.0573,4.0055,75.47,-0.2232,-0.078,0.1452,1064.4374,0.111568,-450.097116,-450.088576,-450.087632,-450.130769,31.354,-1448.521067803,-1456.492942139,-1464.789866137,-1345.893225871 -gdb_125039,CC1=C(N)N=NOC1=O,2.35343,1.91483,1.06315,6.1054,69.5,-0.2456,-0.0849,0.1607,1042.3645,0.099479,-470.0005,-469.99216,-469.991216,-470.033507,30.405,-1400.164596754,-1407.373420146,-1415.077348139,-1303.868948141 -gdb_125040,Cc1c(n[nH]c1N)C#C,3.28813,1.28791,0.93272,3.8227,81.75,-0.2093,0.0028,0.212,1203.0017,0.12424,-396.922487,-396.913321,-396.912376,-396.95639,33.41,-1624.219822749,-1632.688684213,-1641.577976707,-1515.627507772 -gdb_125041,Cc1c(n[nH]c1N)C#N,3.28217,1.29649,0.93651,7.3179,75.56,-0.2276,-0.0197,0.2079,1174.6052,0.114115,-413.02875,-413.019995,-413.019051,-413.062447,31.169,-1542.296640272,-1550.134227682,-1558.43115168,-1439.9524324081 -gdb_125042,Cc1c(n[nH]c1N)C=O,3.2353,1.23193,0.89943,6.4801,75.53,-0.224,-0.0413,0.1827,1230.7125,0.12473,-434.097178,-434.088201,-434.087257,-434.131119,31.817,-1597.164144705,-1605.750977861,-1614.640897864,-1488.339651398 -gdb_125043,Cc1c(n[nH]c1N)CO,2.89951,1.25682,0.93233,3.6848,75.67,-0.2053,0.0304,0.2357,1247.1908,0.148555,-435.284755,-435.2752,-435.274256,-435.31911,34.598,-1714.527780484,-1724.529018926,-1734.604930939,-1592.592114131 -gdb_125044,CC1=C(N)NN=CC1=N,2.27748,1.87303,1.03654,4.297,82.59,-0.1932,-0.0225,0.1707,1110.1654,0.138046,-414.202882,-414.194289,-414.193345,-414.236043,32.385,-1651.223417546,-1660.939766902,-1670.42268291,-1535.171903086 -gdb_125045,Cc1c(=O)cn[nH]c1N,2.28211,1.88334,1.03987,6.2703,76.35,-0.214,-0.0293,0.1847,1088.571,0.125775,-434.10325,-434.094832,-434.093888,-434.136045,31.532,-1600.974379353,-1609.91199004,-1618.801910043,-1491.430760732 -gdb_125046,CC1=C(N)NN=NC1=N,2.32482,1.88882,1.05096,5.984,78.85,-0.206,-0.0446,0.1614,1083.2471,0.1254,-430.23043,-430.221869,-430.220924,-430.263685,31.787,-1519.905864134,-1528.753113525,-1537.6424060191,-1410.290709487 -gdb_125047,Cc1c([nH]nnc1=O)N,2.32782,1.90074,1.05444,8.1458,72.69,-0.226,-0.0512,0.1749,1062.3311,0.112774,-450.128068,-450.119571,-450.118627,-450.161388,31.085,-1467.943726371,-1475.942583594,-1484.239507592,-1365.106923942 -gdb_125048,Cc1c(noc1N)C#C,3.32002,1.29673,0.93875,4.0569,77.93,-0.2162,-0.0205,0.1957,1182.8374,0.111247,-416.777893,-416.769004,-416.76806,-416.811704,32.319,-1545.756724898,-1553.510853611,-1561.807777609,-1443.8442432261 -gdb_125049,Cc1c(noc1N)C#N,3.3132,1.30526,0.94257,6.696,72.01,-0.2352,-0.0446,0.1906,1154.9165,0.10089,-432.880973,-432.872438,-432.871494,-432.91458,30.305,-1461.836181274,-1468.92326792,-1476.627195913,-1366.173061733 -gdb_125050,Cc1c(noc1N)C=O,3.131,1.33781,0.94357,4.3063,71.21,-0.2247,-0.06,0.1646,1165.1141,0.111824,-453.957564,-453.948849,-453.947905,-453.991307,30.963,-1521.826041674,-1529.688729444,-1537.985653442,-1419.614865718 -gdb_125051,Cc1c(noc1N)CO,2.93784,1.2651,0.93762,3.3218,72.24,-0.2109,0.0092,0.2201,1226.564,0.135587,-455.142685,-455.133421,-455.132477,-455.176802,33.534,-1637.648515349,-1646.943806166,-1656.426722174,-1522.301065987 -gdb_125052,CC1=C(N)ON=CC1=N,2.2957,1.88877,1.04395,2.6258,78.67,-0.2082,-0.0436,0.1646,1090.1427,0.124497,-434.054412,-434.045891,-434.044947,-434.087932,31.61,-1570.328094811,-1579.201072071,-1588.090992074,-1461.239420215 -gdb_125053,Cc1c(=O)cnoc1N,2.29739,1.8978,1.04671,4.6204,72.8,-0.2294,-0.0515,0.1779,1069.5879,0.112145,-453.953386,-453.945083,-453.944139,-453.986165,30.819,-1519.204309072,-1527.32553055,-1535.622454548,-1416.38821444 -gdb_125054,CC1=C(N)ON=NC1=N,2.33325,1.86701,1.04531,3.4312,77.14,-0.2098,-0.0731,0.1367,1073.6294,0.110432,-450.093591,-450.084543,-450.083599,-450.127843,32.453,-1446.309098578,-1453.962198342,-1462.25912234,-1344.057134537 -gdb_125055,CC1=C(N)ON=NC1=O,2.11087,0.97949,0.71383,4.7446,64.71,-0.2382,-0.0395,0.1987,1507.9254,0.094691,-470.087929,-470.075979,-470.075034,-470.130884,35.97,-1455.027081115,-1459.970597017,-1467.673897501,-1364.973892034 -gdb_125056,Cc1c(nn[nH]1)N=CN,3.35144,1.09721,0.83117,3.0019,80.79,-0.1981,0.006,0.2041,1330.0075,0.12552,-430.264494,-430.255705,-430.254761,-430.298478,31.425,-1541.28133071,-1549.985508049,-1558.875428052,-1432.123630124 -gdb_125057,Cc1c(nn[nH]1)C(=N)N,2.65842,1.56831,0.99383,1.5659,74.45,-0.2294,-0.0071,0.2223,1135.0232,0.126205,-430.271336,-430.262833,-430.261889,-430.304942,31.162,-1545.574747288,-1554.458392201,-1563.348312204,-1436.1798483 -gdb_125058,Cc1c(nn[nH]1)C2CC2,2.99314,1.30401,0.98439,4.3878,79.88,-0.2254,0.0049,0.2303,1218.5308,0.149008,-398.127996,-398.119559,-398.118614,-398.162096,30.801,-1752.835949916,-1763.539370929,-1773.614655433,-1630.9962924401 -gdb_125059,CC1=C(N=NN1)C1CN1,3.0392,1.31852,0.99037,4.7699,76.3,-0.2248,-0.0045,0.2203,1187.4333,0.138043,-414.168876,-414.160641,-414.159697,-414.202707,29.692,-1629.884346492,-1639.82534407,-1649.308260078,-1514.253263062 -gdb_125060,CC1=C(N=NN1)C1CO1,3.11358,1.39111,1.03191,3.7704,71.37,-0.2424,-0.0029,0.2395,1120.7664,0.125255,-434.048127,-434.040147,-434.039203,-434.081275,28.953,-1566.384200746,-1575.596660375,-1584.486580378,-1457.062092802 -gdb_125061,Cc1c(nn[nH]1)N2CC2,3.00307,1.39876,1.03734,3.1576,76.38,-0.2336,0.0017,0.2353,1152.5588,0.137296,-414.161977,-414.153792,-414.152847,-414.195785,29.791,-1625.555161901,-1635.527534929,-1645.009823428,-1509.9096457641 -gdb_125062,Cc1c(nno1)C(=N)N,2.70085,1.55598,0.99426,2.4141,71.12,-0.2427,-0.0413,0.2014,1120.3065,0.112354,-450.127953,-450.119457,-450.118513,-450.161488,30.851,-1467.871562836,-1475.871047568,-1484.167971566,-1365.169674842 -gdb_125063,Cc1c(nno1)C(=O)N,2.73336,1.55134,0.99578,0.8395,66.21,-0.2668,-0.0485,0.2183,1100.0506,0.100084,-470.033194,-470.024752,-470.023808,-470.066592,29.985,-1420.680376,-1427.825193474,-1435.529121467,-1324.630083406 -gdb_125064,Cc1c(nno1)C2CC2,3.06353,1.29047,0.98408,4.0485,76.55,-0.2408,-0.0301,0.2106,1204.6296,0.135556,-417.9867,-417.978429,-417.977485,-418.020345,30.165,-1676.442376747,-1686.36141151,-1695.844327518,-1561.0547668091 -gdb_125065,CC1=C(N=NO1)C1CN1,3.11105,1.30305,0.98932,3.2481,73.17,-0.2394,-0.0399,0.1995,1174.4377,0.124511,-434.026349,-434.018252,-434.017307,-434.059836,29.103,-1552.718309744,-1561.85735082,-1570.746643314,-1443.608927351 -gdb_125066,CC1=C(N=NO1)C1CO1,3.12803,1.39042,1.03166,3.1386,68.12,-0.2587,-0.0385,0.2202,1106.4779,0.111606,-453.905764,-453.897837,-453.896893,-453.939032,28.423,-1489.321075474,-1497.678240336,-1505.975164334,-1386.811832743 -gdb_125067,Cc1c(nno1)N2CC2,3.06749,1.38286,1.03614,3.0312,73.26,-0.2491,-0.0337,0.2155,1139.7132,0.123628,-434.019756,-434.011668,-434.010724,-434.05323,29.29,-1548.581142907,-1557.725831564,-1566.615751567,-1439.463602897 -gdb_125068,Cc1c(cno1)NC=N,3.14543,1.24984,0.89989,5.5299,76.51,-0.2112,-0.0062,0.205,1237.8533,0.124762,-434.065797,-434.057157,-434.056213,-434.100115,30.684,-1577.472284776,-1586.2705884651,-1595.160508468,-1468.884362362 -gdb_125069,Cc1c(nn[nH]1)NC=N,3.03097,1.37558,0.98646,2.7213,74.96,-0.213,0.0051,0.2181,1153.269,0.126543,-430.255405,-430.247102,-430.246157,-430.288927,30.164,-1535.577901409,-1544.587048122,-1553.476340616,-1426.130291665 -gdb_125070,Cc1c(nno1)NC=N,3.05425,1.37847,0.98683,4.0469,71.54,-0.2275,-0.0316,0.1959,1137.0643,0.112883,-450.111473,-450.103205,-450.102261,-450.145185,29.583,-1457.530214516,-1465.6727713,-1473.969695298,-1354.9393956151 -gdb_125071,Cc1cnoc1NC=N,3.0507,1.3024,0.91973,5.7029,78.06,-0.2132,-0.0113,0.2019,1224.6181,0.124457,-434.061689,-434.052899,-434.051955,-434.097194,30.696,-1574.894477804,-1583.5986551431,-1592.488575146,-1467.051408573 -gdb_125072,Cc1c(onn1)NC=N,3.21495,1.27813,0.91981,6.4793,74.77,-0.2263,-0.0308,0.1955,1206.4296,0.111804,-450.10685,-450.098096,-450.097152,-450.141803,30.336,-1454.629240409,-1462.466827819,-1470.763751817,-1352.817160177 -gdb_125073,Cc1c(cn[nH]1)NC=O,3.0775,1.26282,0.90053,6.0226,75.09,-0.2121,0.0088,0.2208,1228.4491,0.125699,-434.11549,-434.106862,-434.105917,-434.149959,30.482,-1608.6550895131,-1617.46092331,-1626.350215804,-1500.161920958 -gdb_125074,Cc1c(cno1)NC=O,3.17178,1.25275,0.90322,5.5128,71.59,-0.2307,-0.0165,0.2142,1211.0312,0.112452,-453.967779,-453.959338,-453.958394,-454.002447,29.406,-1528.2360461091,-1536.270671345,-1544.567595343,-1426.605315978 -gdb_125075,Cc1c(nn[nH]1)NC=O,3.10459,1.37681,0.97676,1.7565,70.52,-0.2306,-0.0066,0.224,1133.5117,0.114223,-450.157941,-450.149779,-450.148835,-450.191806,28.982,-1486.689302728,-1494.8983754661,-1503.195299464,-1384.194492704 -gdb_125076,Cc1c(nno1)NC=O,3.12053,1.38297,0.98133,2.3734,67.11,-0.2463,-0.0425,0.2039,1114.9467,0.10057,-470.01306,-470.004972,-470.004028,-470.046888,28.394,-1408.046109794,-1415.413065454,-1423.1169934471,-1312.2656460701 -gdb_125077,Cc1cn[nH]c1NC=O,3.04341,1.32772,0.92979,4.693,75.42,-0.2169,-0.0145,0.2024,1200.2287,0.125949,-434.120484,-434.11202,-434.111076,-434.154922,30.062,-1611.788869459,-1620.697614732,-1629.5875347351,-1503.276248125 -gdb_125078,Cc1c([nH]nn1)NC=O,3.21674,1.30787,0.93526,5.6267,71.48,-0.2321,-0.0272,0.2049,1178.0512,0.113863,-450.15814,-450.14995,-450.149006,-450.191611,29.08,-1486.814177019,-1495.005679505,-1503.302603503,-1384.072128449 -gdb_125079,Cc1cnoc1NC=O,3.06389,1.30416,0.92493,6.2443,72.8,-0.2318,-0.0262,0.2056,1198.1483,0.112219,-453.962697,-453.954166,-453.953222,-453.997901,29.469,-1525.047045371,-1533.025194797,-1541.322118795,-1423.752660064 -gdb_125080,Cc1c(onn1)NC=O,3.24202,1.27822,0.92206,6.3151,69.61,-0.2445,-0.0462,0.1983,1181.5704,0.099424,-470.006911,-469.998325,-469.997381,-470.042619,29.149,-1404.1875569531,-1411.2420131311,-1418.9459411241,-1309.586810149 -gdb_125081,Cc1cn[nH]c1C(=O)N,2.62118,1.53178,0.99209,2.613,73.89,-0.2449,-0.0322,0.2127,1141.9995,0.126198,-434.128192,-434.119694,-434.118749,-434.161873,30.955,-1616.625708831,-1625.513118798,-1634.402411292,-1507.638063184 -gdb_125082,Cc1cn[nH]c1C2CC2,2.86118,1.31001,0.9734,2.8629,83.34,-0.2137,0.023,0.2367,1243.2544,0.160909,-382.086199,-382.077458,-382.076514,-382.12123,31.935,-1875.212127587,-1886.613966117,-1897.282874135,-1747.5793070231 -gdb_125083,CC1=C(NN=C1)C1CN1,2.82327,1.40778,0.99549,1.7017,78.2,-0.2336,0.0144,0.248,1180.6208,0.150035,-398.12478,-398.116301,-398.115357,-398.159324,30.746,-1750.817880972,-1761.4949466071,-1771.57085862,-1629.2568374921 -gdb_125084,CC1=C(NN=C1)C1CO1,2.92749,1.34452,0.98468,2.7864,75.83,-0.2284,0.0121,0.2405,1187.6571,0.137166,-418.009215,-418.000915,-417.999971,-418.043013,29.925,-1690.570741882,-1700.4715788841,-1709.954494892,-1575.279140821 -gdb_125085,Cc1cn[nH]c1N2CC2,2.82013,1.49479,1.02583,3.2096,79.35,-0.201,0.0343,0.2353,1155.1807,0.149119,-398.119428,-398.110883,-398.109938,-398.153586,31.048,-1747.459452804,-1758.095102845,-1768.170387349,-1625.6561908501 -gdb_125086,CC1=C(NN=C1)OC=N,3.21811,1.19065,0.9062,2.2306,73.9,-0.2364,0.0003,0.2367,1242.5322,0.124865,-434.080833,-434.072133,-434.071189,-434.115473,30.447,-1586.9075101,-1595.668163249,-1604.558083252,-1478.521645584 -gdb_125087,Cc1cn[nH]c1OC=O,3.19332,1.18473,0.90377,1.4083,68.96,-0.247,-0.0191,0.2279,1222.1888,0.112548,-453.98296,-453.974435,-453.973491,-454.017341,29.484,-1537.762260238,-1545.7441747181,-1554.041098716,-1435.951435024 -gdb_125088,Cc1c([nH]nc1N)C#C,3.30786,1.27984,0.92936,1.3651,83.33,-0.2043,-0.0115,0.1928,1206.0284,0.124412,-396.92873,-396.919656,-396.918712,-396.962241,33.481,-1628.137361436,-1636.663953728,-1645.5538737311,-1519.2990629311 -gdb_125089,Cc1c([nH]nc1N)C#N,3.30025,1.28811,0.93301,3.4283,76.94,-0.2227,-0.0347,0.188,1177.6137,0.114203,-413.032592,-413.02392,-413.022976,-413.065893,31.302,-1544.70752985,-1552.597200507,-1560.8941245051,-1442.1148284221 -gdb_125090,Cc1c([nH]nc1N)C=O,3.2478,1.25031,0.90905,3.1563,77.18,-0.2153,-0.0572,0.158,1219.3213,0.125121,-434.108954,-434.100149,-434.099205,-434.142492,31.736,-1604.553690689,-1613.248455393,-1622.138375396,-1495.476311255 -gdb_125091,Cc1c([nH]nc1O)C#C,3.3273,1.28313,0.93135,1.3879,78.87,-0.2212,-0.0169,0.2043,1182.9295,0.112067,-416.808593,-416.799777,-416.798833,-416.842109,32.245,-1565.021251198,-1572.821188068,-1581.118112066,-1462.923654371 -gdb_125092,Cc1c([nH]nc1O)C#N,3.3196,1.29114,0.93496,2.8151,72.57,-0.2421,-0.0407,0.2013,1154.8582,0.101853,-432.911676,-432.903265,-432.90232,-432.944977,30.034,-1481.102590101,-1488.267487863,-1495.970788347,-1385.247452806 -gdb_125093,Cc1c([nH]nc1O)C=O,3.25871,1.25536,0.91135,1.7303,72.71,-0.2327,-0.0624,0.1703,1195.1267,0.112651,-453.988724,-453.980098,-453.979153,-454.022922,30.541,-1541.379222114,-1549.297758185,-1557.594054674,-1439.453562753 -gdb_125094,CC1=C([N-]N=N1)C(N)=[NH2+],2.65635,1.56728,0.99342,10.0073,78.16,-0.2275,-0.0461,0.1814,1132.5903,0.12528,-430.257444,-430.248717,-430.247773,-430.2906,32.316,-1536.85739226,-1545.600475157,-1554.49039516,-1427.180114222 -gdb_125095,Cc1c([nH]nn1)C(=O)N,2.71685,1.5141,0.99733,4.3722,69.9,-0.2602,-0.0461,0.2141,1120.6967,0.113877,-450.165446,-450.157076,-450.156132,-450.199084,30.066,-1491.398757773,-1499.477308639,-1507.774232637,-1388.7615032061 -gdb_125096,Cc1c([nH]nn1)C2CC2,2.99986,1.28882,0.9768,4.8939,79.64,-0.2286,0.0031,0.2318,1223.5819,0.148703,-398.125841,-398.117264,-398.116319,-398.16091,30.95,-1751.483668021,-1762.099237774,-1772.174522278,-1630.2520667661 -gdb_125097,CC1=C(NN=N1)C1CN1,2.93223,1.395,1.00412,3.0666,74.62,-0.2462,-0.0078,0.2384,1156.6912,0.137979,-414.163624,-414.155393,-414.154449,-414.197468,29.718,-1626.588669224,-1636.532176838,-1646.015092846,-1510.9657434111 -gdb_125098,CC1=C(NN=N1)C1CO1,3.07682,1.32074,0.98764,4.2232,72.02,-0.2439,-0.007,0.2368,1168.3674,0.124953,-434.047689,-434.03953,-434.038586,-434.081525,28.968,-1566.109351804,-1575.209487322,-1584.099407325,-1457.218970052 -gdb_125099,Cc1c([nH]nn1)N2CC2,2.92479,1.48003,1.03138,5.1435,75.77,-0.2156,0.0111,0.2267,1133.5749,0.136985,-414.157813,-414.149456,-414.148512,-414.191945,30.039,-1622.942214425,-1632.806655905,-1642.289571913,-1507.500011204 -gdb_125100,CC1=C([N-]N=N1)[NH+]=CN,3.4132,1.06964,0.81858,13.2703,86.82,-0.191,-0.0572,0.1337,1343.4883,0.124334,-430.216258,-430.206816,-430.205872,-430.251968,32.018,-1511.012806586,-1519.307220548,-1528.197140551,-1402.938186534 -gdb_125101,CC1=C(NN=N1)OC=N,3.19433,1.35689,0.95801,5.8179,71.09,-0.2333,-0.022,0.2114,1162.8708,0.113355,-450.125382,-450.117143,-450.116199,-450.159713,28.926,-1466.258237197,-1474.418991742,-1482.71591574,-1364.055846367 -gdb_125102,Cc1c([nH]nn1)OC=O,3.31047,1.1781,0.90506,1.1095,65.53,-0.2613,-0.0317,0.2296,1201.2604,0.100303,-470.018163,-470.009823,-470.008879,-470.052394,28.516,-1411.248288221,-1418.457111613,-1426.161039606,-1315.720710624 -gdb_125103,CC1=C(O)C(=N)C=NN1,2.35407,1.88097,1.05243,2.874,80.11,-0.1947,-0.0298,0.1649,1083.453,0.126102,-434.091382,-434.083313,-434.082369,-434.124119,30.45,-1593.5271025411,-1602.683713869,-1611.573633872,-1483.947088398 -gdb_125104,CC1=C(O)C(=N)NN=C1,2.35147,1.87807,1.05094,1.1283,78.01,-0.2066,-0.0324,0.1741,1085.7563,0.126123,-434.100209,-434.092099,-434.091155,-434.134236,30.235,-1599.066124484,-1608.197007943,-1617.086927946,-1490.295596951 -gdb_125105,CC1=C(O)C(=N)ON=C1,2.37117,1.87357,1.05344,1.9793,74.41,-0.2303,-0.0563,0.174,1070.5574,0.112577,-453.947555,-453.939548,-453.938604,-453.98057,29.555,-1515.5453040931,-1523.852268235,-1532.149192233,-1412.877301585 -gdb_125106,CC1=C(O)C(=N)ON=N1,2.42241,1.84221,1.05328,1.9205,72.51,-0.2519,-0.0822,0.1697,1055.9426,0.098904,-469.983531,-469.975141,-469.974197,-470.016954,29.885,-1389.5163965331,-1396.6938444751,-1404.3977724681,-1293.481791664 -gdb_125107,Cc1cnoc(=O)c1O,2.39089,1.8729,1.0571,4.1163,68.61,-0.251,-0.0698,0.1812,1051.0423,0.100476,-473.846178,-473.838317,-473.837373,-473.87922,28.548,-1464.2012626951,-1471.711290407,-1479.4152184,-1368.287767063 -gdb_125108,Cc1c(c(n[nH]1)C=O)O,3.38519,1.22232,0.90313,7.2322,72.53,-0.2291,-0.0405,0.1887,1218.5249,0.11205,-453.972339,-453.963445,-453.962501,-454.006807,30.93,-1531.0974871491,-1538.8478508081,-1547.144774806,-1429.3412552181 -gdb_125109,CC1=C([O-])C(C[NH3+])=NN1,2.99993,1.31611,0.94842,1.1181,76.45,-0.1916,0.0289,0.2205,1233.5295,0.14966,-435.288567,-435.279562,-435.278618,-435.32236,33.227,-1716.9198447921,-1727.266213184,-1737.342125197,-1594.6315183811 -gdb_125110,CC1=C([O-])C(C[NH3+])=NO1,3.0578,1.31382,0.95295,3.2854,72.85,-0.21,-0.0003,0.2097,1215.1789,0.136671,-455.141695,-455.13298,-455.132036,-455.175226,31.997,-1637.0272814391,-1646.6670746971,-1656.149990705,-1521.312111803 -gdb_125111,Cc1c(c(n[nH]1)CO)O,3.01149,1.30974,0.94746,1.8512,72.24,-0.2026,0.0199,0.2224,1212.8294,0.136813,-455.164841,-455.155877,-455.154933,-455.198713,32.74,-1651.5516047531,-1661.03514827,-1670.5180642781,-1536.0504156861 -gdb_125112,Cc1c(cnnc1N)O,2.33964,1.84655,1.04033,5.4835,75.46,-0.2205,-0.0252,0.1953,1088.6455,0.125331,-434.099299,-434.091101,-434.090157,-434.131748,31.383,-1598.495091294,-1607.570753961,-1616.460673964,-1488.734354559 -gdb_125113,Cc1c(cnnc1O)O,2.35348,1.86135,1.04616,4.1237,70.92,-0.2339,-0.0345,0.1994,1065.4659,0.112966,-453.983283,-453.975222,-453.974278,-454.016496,29.933,-1537.964945645,-1546.238024301,-1554.5349482991,-1435.421189919 -gdb_125114,Cc1cnn(c1O)C=O,3.47887,1.28076,0.94161,6.0779,71.97,-0.234,-0.0363,0.1977,1178.8243,0.112059,-453.980875,-453.972214,-453.97127,-454.015067,30.291,-1536.4539039731,-1544.3504772291,-1552.6474012271,-1434.524479558 -gdb_125115,Cc1c(cnnc1O)O,2.35348,1.86135,1.04616,4.1237,70.92,-0.2339,-0.0345,0.1994,1065.4658,0.112966,-453.983283,-453.975222,-453.974278,-454.016497,29.933,-1537.964945645,-1546.238024301,-1554.5349482991,-1435.421817428 -gdb_125116,Cc1c(nnn1C=O)O,3.34048,1.31359,0.94843,4.566,68.16,-0.2416,-0.0697,0.1719,1142.6459,0.100249,-470.017979,-470.009775,-470.008831,-470.050893,29.201,-1411.132826565,-1418.426991181,-1426.130919174,-1314.778819615 -gdb_125117,CC1=C(O)N=NOC1=N,2.35618,1.91112,1.06207,2.2038,71.06,-0.2413,-0.0895,0.1518,1042.855,0.099549,-469.974928,-469.966862,-469.965918,-470.007692,29.664,-1384.117936606,-1391.498697464,-1399.2026254571,-1287.6698033061 -gdb_125118,CC1=C(O)N=NOC1=O,2.36385,1.92286,1.06728,4.1294,65.32,-0.2681,-0.0984,0.1697,1021.944,0.087423,-489.876831,-489.868884,-489.867939,-489.90979,28.556,-1334.832124728,-1341.399006413,-1348.509310892,-1245.243919816 -gdb_125119,Cc1c(n[nH]c1O)C#C,3.30072,1.29214,0.93403,3.2421,77.02,-0.2181,-0.0003,0.2178,1179.5411,0.111661,-416.800221,-416.791234,-416.790289,-416.83443,32.397,-1559.76774585,-1567.460378681,-1575.75667517,-1458.10501276 -gdb_125120,Cc1c(n[nH]c1O)C#N,3.29516,1.3003,0.93785,6.363,70.92,-0.2396,-0.0235,0.2161,1151.4426,0.101531,-432.905846,-432.897239,-432.896295,-432.940652,30.089,-1477.444212631,-1484.486118629,-1492.190046622,-1382.533476381 -gdb_125121,Cc1c(n[nH]c1O)C=O,3.23893,1.23821,0.90078,5.9317,71.04,-0.231,-0.0457,0.1853,1206.1367,0.112035,-453.974761,-453.965922,-453.964978,-454.009055,30.892,-1532.617313947,-1540.402190601,-1548.699114599,-1430.7518954501 -gdb_125122,Cc1c(n[nH]c1O)CO,2.91242,1.26176,0.93328,2.7249,71.16,-0.2142,0.031,0.2452,1222.8621,0.136041,-455.162895,-455.153584,-455.15264,-455.197021,33.586,-1650.330472239,-1659.5962701331,-1669.0791861411,-1534.988670458 -gdb_125123,CC1=C(O)NN=CC1=N,2.29193,1.88549,1.04104,2.9742,77.46,-0.1996,-0.027,0.1726,1087.1071,0.125319,-434.083674,-434.07517,-434.074226,-434.117761,31.328,-1588.690263169,-1597.573908082,-1606.463828085,-1479.957386176 -gdb_125124,CC1=C(O)NN=NC1=N,2.33165,1.89495,1.05389,5.2948,74.66,-0.217,-0.0526,0.1643,1062.7887,0.112385,-450.104688,-450.09621,-450.095266,-450.137771,31.007,-1453.272565951,-1461.283345845,-1469.580269843,-1350.287043889 -gdb_125125,CC1=C([O-])ON=C1C[NH3+],3.04123,1.2343,0.89231,6.5035,73.3,-0.2208,-0.0135,0.2073,1262.6905,0.135954,-455.146697,-455.137536,-455.136592,-455.181644,32.56,-1640.1660814571,-1649.526005701,-1659.008921709,-1525.3394645651 -gdb_125126,CC1=C(OC=N)C=NN1,3.23466,1.13358,0.86371,2.9807,74.9,-0.23,0.0074,0.2374,1290.9303,0.125055,-434.081788,-434.073145,-434.072201,-434.116185,30.382,-1587.5067811951,-1596.303202357,-1605.19312236,-1478.968431992 -gdb_125127,CC1=C(OC=N)C=NO1,3.30184,1.12353,0.86478,1.8899,71.38,-0.2488,-0.0232,0.2256,1275.7081,0.11167,-453.93208,-453.923624,-453.92268,-453.966399,29.393,-1505.834602318,-1513.8598149191,-1522.1567389171,-1403.9848715461 -gdb_125128,CC1=C(OC=N)N=NN1,3.35258,1.15358,0.86484,3.6799,72.05,-0.234,-0.0134,0.2206,1269.3342,0.11306,-450.123913,-450.115373,-450.114428,-450.15868,29.332,-1465.3364264761,-1473.308300812,-1481.604597301,-1363.4076295701 -gdb_125129,CC1=C(OC=N)N=NO1,3.41456,1.14341,0.86852,1.9586,68.78,-0.2522,-0.0493,0.2029,1252.6625,0.09939,-469.978215,-469.96984,-469.968896,-470.012449,28.742,-1386.180558689,-1393.367419266,-1401.071347259,-1290.654863619 -gdb_125130,CC1=C(OC=N)ON=C1,3.23654,1.18052,0.87324,1.32,72.85,-0.239,-0.0204,0.2185,1263.9555,0.111814,-453.93569,-453.927146,-453.926202,-453.97033,29.417,-1508.0999098081,-1516.0699016171,-1524.3668256151,-1406.4516094251 -gdb_125131,CC1=C(OC=N)ON=N1,3.41337,1.15585,0.86813,1.6057,70.49,-0.2487,-0.0454,0.2033,1249.8635,0.098561,-469.978859,-469.970107,-469.969162,-470.013636,29.58,-1386.584674485,-1393.534964169,-1401.238264653,-1291.3997168021 -gdb_125132,Cc1c(cn[nH]1)OC=O,3.2211,1.13262,0.86798,4.0702,69.56,-0.2437,-0.007,0.2367,1261.3891,0.112721,-453.984712,-453.976215,-453.975271,-454.019144,29.379,-1538.8616560061,-1546.8611407381,-1555.1580647361,-1437.0828337511 -gdb_125133,Cc1c(cno1)OC=O,3.28158,1.1239,0.87044,1.5137,66.08,-0.263,-0.0328,0.2303,1244.9258,0.099336,-473.834237,-473.82593,-473.824986,-473.868593,28.418,-1456.7081777261,-1463.938336424,-1471.642264417,-1361.61922892 -gdb_125134,Cc1c(nn[nH]1)OC=O,3.33033,1.14994,0.86974,5.7428,66.61,-0.2519,-0.0198,0.2321,1240.7839,0.100738,-470.025232,-470.01696,-470.016016,-470.059187,28.351,-1415.6841493421,-1422.935643346,-1430.639571339,-1319.983379261 -gdb_125135,Cc1c(nno1)OC=O,3.38881,1.13983,0.87178,3.307,63.49,-0.2697,-0.0568,0.2129,1225.3188,0.086992,-489.879158,-489.870974,-489.870029,-489.913043,27.822,-1336.2923381711,-1342.710500223,-1349.820804702,-1247.2852065931 -gdb_125136,Cc1cnoc1OC=O,3.21747,1.17554,0.87745,3.1469,67.05,-0.2548,-0.0336,0.2212,1236.8405,0.099454,-473.83593,-473.827598,-473.826654,-473.870116,28.459,-1457.7705504631,-1464.985021436,-1472.688949429,-1362.574925127 -gdb_125137,Cc1c(onn1)OC=O,3.42747,1.14474,0.8628,1.2886,65.28,-0.2618,-0.0591,0.2027,1230.063,0.086096,-489.878176,-489.869527,-489.868583,-489.913411,28.683,-1335.6761243331,-1341.8024947,-1348.913426688,-1247.5161299051 -gdb_125138,Cc1cnoc1C(=N)N,2.59346,1.59027,0.993,1.5917,75.34,-0.2387,-0.0393,0.1995,1139.5132,0.124833,-434.0784,-434.069791,-434.068847,-434.112388,31.364,-1585.380780703,-1594.198537171,-1603.088457174,-1476.5857803191 -gdb_125139,Cc1cnoc1C(=O)N,2.62824,1.58425,0.99453,0.3752,70.09,-0.2623,-0.0493,0.2131,1119.1637,0.11255,-453.983686,-453.975104,-453.97416,-454.017453,30.505,-1538.217831772,-1546.1639782391,-1554.460902237,-1436.021716032 -gdb_125140,Cc1cnoc1C2CC2,2.9043,1.33791,0.99329,3.2758,80.69,-0.2295,-0.0029,0.2266,1213.1166,0.148016,-401.942419,-401.934007,-401.933062,-401.976494,30.737,-1797.259822062,-1807.979558309,-1818.054842813,-1675.764667027 -gdb_125141,CC1=C(ON=C1)C1CN1,2.94388,1.35026,0.99767,2.7019,77.15,-0.2343,-0.0157,0.2186,1184.2525,0.136985,-417.981048,-417.972847,-417.971903,-418.014729,29.685,-1672.895695879,-1682.858656272,-1692.34157228,-1557.530676265 -gdb_125142,CC1=C(ON=C1)C1CO1,2.96672,1.34805,0.99262,3.6597,73.12,-0.2493,-0.022,0.2274,1171.2269,0.123929,-437.858614,-437.85046,-437.849516,-437.892472,28.997,-1608.338197468,-1617.44209804,-1626.332018043,-1499.82181108 -gdb_125143,Cc1cnoc1N2CC2,2.82823,1.50736,1.03643,3.4898,76.81,-0.2156,0.0052,0.2208,1137.9273,0.136117,-417.975447,-417.967097,-417.966153,-418.009763,29.868,-1669.38101797,-1679.250479522,-1688.73339553,-1554.4144665711 -gdb_125144,Cc1cnoc1N=CN,3.24564,1.12323,0.8389,4.2734,83.27,-0.204,-0.0229,0.1812,1323.278,0.124257,-434.081056,-434.072114,-434.07117,-434.115249,31.568,-1587.047444607,-1595.656240578,-1604.546160581,-1478.3810835681 -gdb_125145,Cc1c(onc1N)C#C,3.3259,1.29592,0.93909,3.5534,79.6,-0.2315,-0.0331,0.1984,1183.7497,0.111622,-416.779686,-416.771004,-416.77006,-416.812842,32.059,-1546.8818485351,-1554.765871611,-1563.062795609,-1444.558348468 -gdb_125146,Cc1c(onc1N)C#N,3.31859,1.30444,0.94287,5.5547,73.02,-0.2531,-0.0577,0.1954,1155.8546,0.101239,-432.880717,-432.872391,-432.871447,-432.913686,30.043,-1461.67553897,-1468.893774997,-1476.59770299,-1365.612068687 -gdb_125147,Cc1c(onc1N)C=O,3.27135,1.25797,0.91477,5.9188,72.98,-0.246,-0.0722,0.1738,1201.3597,0.111895,-453.953734,-453.94516,-453.944216,-453.987044,30.762,-1519.422682204,-1527.373848743,-1535.670772741,-1416.939794851 -gdb_125148,Cc1c(onc1O)C#C,3.34502,1.29854,0.94086,2.1365,75.38,-0.2423,-0.0395,0.2028,1161.4493,0.099369,-436.658231,-436.649843,-436.648899,-436.691318,30.652,-1482.938681435,-1490.118639413,-1497.822567406,-1387.3094473801 -gdb_125149,Cc1c(onc1O)C#N,3.33787,1.30661,0.94452,4.1749,68.88,-0.2765,-0.0649,0.2117,1133.974,0.088989,-452.758318,-452.750296,-452.749352,-452.791208,28.593,-1397.140003374,-1403.660449393,-1410.771381381,-1307.764524013 -gdb_125150,Cc1c(onc1O)C=O,3.28295,1.26232,0.91691,4.3961,68.73,-0.2693,-0.0782,0.1911,1177.9436,0.099544,-473.832114,-473.823778,-473.822834,-473.865557,29.401,-1455.375976119,-1462.587937056,-1470.291865049,-1359.714111596 -gdb_125151,Cc1c(onn1)C(=N)N,2.69312,1.56891,0.99822,3.7647,71.79,-0.25,-0.058,0.192,1118.0593,0.112107,-450.121792,-450.113189,-450.112245,-450.155759,30.993,-1464.005479887,-1471.937821156,-1480.234745154,-1361.5746757811 -gdb_125152,Cc1c(onn1)C(=O)N,2.72855,1.56159,0.99934,2.3022,66.59,-0.275,-0.0687,0.2063,1098.3426,0.099943,-470.026177,-470.017676,-470.016732,-470.059828,30.038,-1416.2771453471,-1423.38493979,-1431.088867783,-1320.38561253 -gdb_125153,Cc1c(onn1)C2CC2,3.04902,1.31291,0.99529,4.2895,77.39,-0.2429,-0.029,0.2139,1194.609,0.135464,-417.987471,-417.979125,-417.978181,-418.021303,30.292,-1676.9261861861,-1686.798157774,-1696.281073782,-1561.655920431 -gdb_125154,CC1=C(ON=N1)C1CN1,3.0922,1.32357,0.99893,2.9147,73.95,-0.2473,-0.0413,0.2061,1166.3718,0.124294,-434.025313,-434.017121,-434.016177,-434.059037,29.298,-1552.06821042,-1561.147638141,-1570.0375581441,-1443.10754766 -gdb_125155,CC1=C(ON=N1)C1CO1,3.1039,1.40067,1.03496,3.4226,68.64,-0.2593,-0.0406,0.2187,1104.7689,0.111506,-453.90315,-453.895167,-453.894223,-453.936532,28.501,-1487.680766948,-1496.0027913061,-1504.2997153041,-1385.243060243 -gdb_125156,Cc1c(onn1)N2CC2,2.9447,1.48891,1.03845,4.7923,73.62,-0.2282,-0.0217,0.2065,1117.4465,0.123481,-434.019581,-434.01125,-434.010306,-434.053758,29.513,-1548.471328832,-1557.463532802,-1566.353452805,-1439.7949276491 -gdb_125157,Cc1c(onn1)N=CN,3.42069,1.10482,0.83945,6.4625,79.64,-0.2162,-0.0386,0.1775,1304.2431,0.111362,-450.125881,-450.11672,-450.115776,-450.160787,31.277,-1466.571364188,-1474.153555435,-1482.450479433,-1364.7297910331 -gdb_125158,CC1=C2C(O)CN2N=C1,2.65958,1.54464,1.03275,1.3652,76.54,-0.2331,0.0163,0.2495,1140.4122,0.137221,-417.9899,-417.981654,-417.980709,-418.023541,30.027,-1678.450405547,-1688.385128035,-1697.867416534,-1563.0602855731 -gdb_125159,CC1=C2C(O)CN2N=N1,2.79316,1.51785,1.03971,3.4095,72.63,-0.2487,-0.0006,0.2481,1118.6276,0.125026,-434.026681,-434.018602,-434.017658,-434.060083,29.204,-1552.9266427321,-1562.07697897,-1570.966898973,-1443.7639220741 -gdb_125160,CC1=C2C3CC3N2N=C1,3.24955,1.63241,1.22559,2.8666,79.45,-0.2255,0.003,0.2285,1027.8709,0.137874,-380.825592,-380.818282,-380.817338,-380.857703,28.031,-1712.021509538,-1722.5442079591,-1732.027123967,-1595.9273244661 -gdb_125161,CC1=C2C3CC3N2N=N1,3.49431,1.57637,1.20999,4.9367,75.73,-0.2394,-0.0113,0.2281,1019.9581,0.125499,-396.86152,-396.854247,-396.853303,-396.893856,27.345,-1585.962481546,-1595.6192175471,-1604.50913755,-1476.3868599661 -gdb_125162,Cc1c2c(n[nH]1)CC=C2,3.30941,1.56927,1.07873,2.1502,83.15,-0.2008,0.0027,0.2035,1091.9623,0.138567,-380.907351,-380.899733,-380.898789,-380.939871,29.096,-1763.3260178691,-1773.6554435181,-1783.138359526,-1647.4884839781 -gdb_125163,Cc1c2c(no1)CC=C2,3.39803,1.56215,1.08454,3.1632,79.54,-0.2196,-0.0182,0.2014,1073.8025,0.12564,-400.761093,-400.753798,-400.752854,-400.792976,27.916,-1683.8187450421,-1693.4623033541,-1702.352223357,-1574.3190520511 -gdb_125164,Cc1cnn2c1C=CC2,3.27781,1.6297,1.10348,2.54,83.3,-0.209,-0.0244,0.1846,1074.2755,0.138685,-380.907153,-380.899654,-380.89871,-380.939969,28.191,-1763.2017710871,-1773.6058703071,-1783.088786315,-1647.5499798601 -gdb_125165,Cc1c2n(nn1)CC=C2,3.45177,1.61224,1.11424,4.728,79.02,-0.2239,-0.0376,0.1863,1051.2245,0.126615,-396.94437,-396.937061,-396.936117,-396.976755,27.284,-1637.9516021961,-1647.5857478731,-1656.475667876,-1528.4067285571 -gdb_125166,Cc1c2c(n[nH]1)C=CC2,3.29639,1.57729,1.08111,2.7175,82.29,-0.2087,-0.0016,0.2071,1087.2853,0.138627,-380.907634,-380.899984,-380.89904,-380.940812,29.013,-1763.503602916,-1773.8129482771,-1783.295864285,-1648.0789699471 -gdb_125167,Cc1c2c(no1)C=CC2,3.38188,1.57134,1.08728,3.8429,78.35,-0.2384,-0.0263,0.2121,1068.8864,0.125787,-400.761304,-400.754033,-400.753089,-400.793204,27.793,-1683.9511494411,-1693.6097679691,-1702.499687972,-1574.4621241031 -gdb_125168,Cc1cnn2c1CC=C2,3.26427,1.63623,1.10479,2.6886,82.28,-0.2126,-0.0125,0.2001,1071.0448,0.138389,-380.90604,-380.898567,-380.897623,-380.938551,28.356,-1762.5033535701,-1772.9237680241,-1782.406684032,-1646.6601720981 -gdb_125169,Cc1c2n(nn1)C=CC2,3.442,1.6173,1.11549,4.8762,77.87,-0.2346,-0.0305,0.2042,1048.2094,0.126333,-396.942638,-396.93535,-396.934406,-396.974863,27.409,-1636.8647566081,-1646.5120799741,-1655.401999977,-1527.2194815291 -gdb_125170,Cc1c2c(n[nH]1)CCC2,3.08703,1.49806,1.04033,2.3754,82.79,-0.2204,0.0248,0.2452,1160.136,0.162517,-382.112965,-382.104879,-382.103935,-382.146058,30.562,-1892.008033481,-1903.8208904061,-1914.489798424,-1763.1591004751 -gdb_125171,Cc1c2c(no1)CCC2,3.16343,1.49128,1.04636,3.4933,79,-0.2381,-0.0038,0.2343,1141.3613,0.149522,-401.967177,-401.959382,-401.958438,-401.999729,29.49,-1812.7956898841,-1823.9025991841,-1833.978511197,-1690.3448386421 -gdb_125172,Cc1cnn2c1CCC2,3.06691,1.55391,1.06349,2.942,82.66,-0.2188,0.0332,0.252,1141.5681,0.162759,-382.114258,-382.106248,-382.105304,-382.147879,29.691,-1892.8194026181,-1904.6799502271,-1915.348858245,-1764.3017943641 -gdb_125173,Cc1c2n(nn1)CCC2,3.22056,1.53588,1.07299,5.1246,78.43,-0.2338,0.0127,0.2465,1118.9222,0.150772,-398.151902,-398.144108,-398.143164,-398.184806,28.794,-1767.8371800701,-1778.9440893701,-1789.020001383,-1645.2470218301 -gdb_125174,Cc1c2n(nc1N)CC2,3.04973,1.49861,1.03126,2.4668,81.65,-0.1907,0.0363,0.227,1153.3813,0.149517,-398.119726,-398.111219,-398.110275,-398.152991,31.5,-1747.6464504861,-1758.3059458691,-1768.381857882,-1625.2828229951 -gdb_125175,Cc1c2n(nc1O)CC2,3.05099,1.51145,1.03786,2.3159,77.08,-0.2077,0.0281,0.2358,1127.8663,0.137313,-418.000346,-417.992162,-417.991218,-418.033404,30.191,-1685.005364561,-1694.9789926071,-1704.461908615,-1569.2494068401 -gdb_125176,Cc1c2c(n[nH]1)NCC2,3.19089,1.51906,1.05607,2.4645,79.53,-0.1866,0.0327,0.2193,1125.9898,0.151078,-398.153967,-398.145885,-398.144941,-398.186884,30.346,-1769.1329861551,-1780.0591728631,-1790.135084876,-1646.5509855321 -gdb_125177,Cc1c2c(no1)NCC2,3.26402,1.51465,1.06145,3.9952,75.92,-0.2162,0.0089,0.225,1107.7002,0.138328,-418.010381,-418.002696,-418.001752,-418.04274,29.06,-1691.3024173761,-1701.5891724131,-1711.0720884211,-1575.107830864 -gdb_125178,Cc1c2c(n[nH]1)OCC2,3.25632,1.52538,1.06134,3.8632,75.05,-0.2058,0.0259,0.2317,1105.204,0.138406,-418.029753,-418.021715,-418.020771,-418.063106,29.283,-1703.4585217241,-1713.523766084,-1723.0066820921,-1587.8876791581 -gdb_125179,Cc1c2c(no1)OCC2,3.32966,1.52105,1.0662,5.0065,71.56,-0.2409,-0.0008,0.2402,1087.5816,0.125638,-437.884034,-437.876366,-437.875422,-437.91693,27.933,-1624.2894762481,-1633.6983461941,-1642.5882661971,-1515.169426202 -gdb_125180,Cc1c2c(no1)CNC2,3.24669,1.48747,1.04942,3.01,74.9,-0.2393,-0.0078,0.2315,1115.9025,0.138425,-417.999068,-417.991353,-417.990408,-418.031618,28.778,-1684.2034080591,-1694.4713378261,-1703.953626325,-1568.128675766 -gdb_125181,Cc1c2c(n[nH]1)COC2,3.2282,1.49844,1.04359,3.4952,75.47,-0.2275,0.0154,0.2429,1114.612,0.138191,-418.024199,-418.016091,-418.015146,-418.05829,28.998,-1699.9733367381,-1709.9946554681,-1719.4769439671,-1584.865595814 -gdb_125182,Cc1c2c(no1)COC2,3.31314,1.49101,1.04943,2.8026,71.85,-0.2484,-0.0153,0.2331,1096.1335,0.12519,-437.876521,-437.868747,-437.867803,-437.909654,27.944,-1619.5750011311,-1628.917355123,-1637.807275126,-1510.603670718 -gdb_125183,Cc1c2c([nH]cn2)n[nH]1,3.43198,1.66405,1.12857,0.9874,74.44,-0.2062,0.0004,0.2066,1016.2199,0.116338,-413.023216,-413.015849,-413.014905,-413.055759,27.49,-1538.824005466,-1547.532575368,-1555.829499366,-1435.755652216 -gdb_125184,Cc1c2c([nH]cn2)no1,3.51761,1.65779,1.13473,2.2697,71.1,-0.2233,-0.0278,0.1954,998.5593,0.103206,-432.873859,-432.866825,-432.865881,-432.905534,26.365,-1457.372082248,-1465.401059903,-1473.104987896,-1360.496615319 -gdb_125185,Cc1c2c(n[nH]1)ocn2,3.51516,1.66187,1.13641,2.4397,69.8,-0.2281,-0.0163,0.2119,996.6998,0.103984,-432.891127,-432.884096,-432.883152,-432.923553,25.916,-1468.20790766,-1476.238767842,-1483.942695835,-1371.80369999 -gdb_125186,Cc1c2c(no1)ocn2,3.60308,1.6564,1.14282,2.3316,66.64,-0.2465,-0.044,0.2026,979.1778,0.090777,-452.739918,-452.733206,-452.732262,-452.771449,24.845,-1385.5938377741,-1392.936320583,-1400.047252571,-1295.365573682 -gdb_125187,Cc1c2c(c[nH]1)[nH]nn2,3.39228,1.642,1.11414,5.0646,76.19,-0.1907,-0.0157,0.175,1024.0249,0.115229,-412.993375,-412.9859,-412.984955,-413.025553,28.121,-1520.098509397,-1528.739308327,-1537.035604816,-1416.801115362 -gdb_125188,Cc1c2c([nH]nn2)n[nH]1,3.50412,1.65276,1.13093,3.6451,70.91,-0.2268,-0.0312,0.1956,997.9328,0.10412,-429.034663,-429.027506,-429.026562,-429.067252,26.394,-1397.402929645,-1405.354096184,-1413.058024177,-1300.740815776 -gdb_125189,Cc1c2c(c[nH]1)onn2,3.3894,1.64156,1.11363,5.8346,72.74,-0.2117,-0.0431,0.1687,1010.437,0.101942,-432.854687,-432.847342,-432.846398,-432.88697,27.391,-1445.3414797,-1453.175302056,-1460.8792300491,-1348.847538243 -gdb_125190,Cc1c2c(co1)onn2,3.50288,1.63257,1.12136,3.397,69.05,-0.2282,-0.0673,0.1608,990.9777,0.089113,-452.716595,-452.709528,-452.708583,-452.748289,26.219,-1370.958445367,-1378.078162481,-1385.18846696,-1280.832465242 -gdb_125191,Cc1c2c(n[nH]1)onn2,3.4802,1.65689,1.13036,5.7853,67.83,-0.2514,-0.0589,0.1926,984.8374,0.090421,-448.894422,-448.887241,-448.886296,-448.926758,26.103,-1321.671378471,-1328.71893205,-1335.829236529,-1231.588068958 -gdb_125192,Cc1c2c(no1)onn2,3.50157,1.65752,1.13293,4.413,65.33,-0.2718,-0.0888,0.1829,969.581,0.076563,-468.741042,-468.733843,-468.732899,-468.773291,25.63,-1237.694986546,-1243.842692219,-1250.360628202,-1154.294647883 -gdb_125193,Cc1c2c(nc[nH]2)n[nH]1,3.50575,1.6337,1.12218,5.8021,74.24,-0.2077,0.0004,0.2081,1020.9514,0.11625,-413.019648,-413.012231,-413.011287,-413.052338,27.517,-1536.585053354,-1545.262247806,-1553.559171804,-1433.608943927 -gdb_125194,Cc1c2c(nc[nH]2)no1,3.59308,1.62961,1.12901,6.6435,70.79,-0.2248,-0.0313,0.1934,1002.6951,0.103023,-432.869501,-432.862325,-432.861381,-432.901577,26.491,-1454.637398026,-1462.577269403,-1470.281197396,-1358.013562206 -gdb_125195,Cc1c2c(n[nH]1)CCN2,3.11254,1.54429,1.05991,1.969,79.61,-0.1912,0.0253,0.2165,1124.9248,0.151109,-398.147479,-398.139473,-398.138528,-398.180147,30.195,-1765.061707763,-1776.0355851551,-1786.110869659,-1642.323457399 -gdb_125196,Cc1c2c(no1)CCN2,3.22401,1.52942,1.06485,3.8865,76.45,-0.2012,0.0005,0.2017,1107.2425,0.138167,-418.00258,-417.994876,-417.993932,-418.035019,29.04,-1686.4072196671,-1696.682052033,-1706.164968041,-1570.262833875 -gdb_125197,Cc1cnn2c1NCC2,3.1091,1.60304,1.08542,3.4573,79.49,-0.1932,0.0405,0.2337,1105.4944,0.1514,-398.151119,-398.143272,-398.142328,-398.183945,29.229,-1767.345840523,-1778.4194918461,-1788.495403859,-1644.706736581 -gdb_125198,Cc1c2n(nn1)CCN2,3.27,1.58055,1.09372,5.5955,75.53,-0.2074,0.0174,0.2249,1084.0832,0.139267,-414.187688,-414.179997,-414.179053,-414.220323,28.395,-1641.6890458,-1651.9714082741,-1661.454324282,-1525.307461606 -gdb_125199,Cc1c2c(c[nH]1)nn[nH]2,3.46837,1.60803,1.10625,5.5971,76.02,-0.1911,-0.0169,0.1743,1029.4235,0.115207,-412.991748,-412.984226,-412.983282,-413.024501,28.018,-1519.077552254,-1527.688858261,-1535.985782259,-1416.140975894 -gdb_125200,Cc1c2c(nco2)n[nH]1,3.48895,1.67297,1.13881,4.0948,69.74,-0.2317,-0.0189,0.2127,995.3552,0.103989,-432.887876,-432.880832,-432.879888,-432.920579,25.877,-1466.167875901,-1474.190578466,-1481.894506459,-1369.937488224 -gdb_125201,Cc1c2c(nco2)no1,3.58243,1.66509,1.14485,4.2796,66.31,-0.25,-0.0483,0.2017,978.0591,0.090852,-452.736206,-452.729491,-452.728547,-452.767768,24.793,-1383.264524366,-1390.605124648,-1397.716056636,-1293.055713053 -gdb_125202,Cc1c2c(n[nH]1)CCO2,3.13787,1.57598,1.07268,1.0226,75.99,-0.1978,0.0221,0.2199,1099.2724,0.138351,-418.023892,-418.015914,-418.014969,-418.056846,29.34,-1699.7806914751,-1709.883586375,-1719.365874874,-1583.959472818 -gdb_125203,Cc1c2c(no1)CCO2,3.22471,1.56383,1.07709,2.7993,72.58,-0.2182,-0.0069,0.2114,1082.2251,0.125469,-437.876877,-437.869263,-437.868319,-437.909391,28.073,-1619.7983943351,-1629.241149767,-1638.13106977,-1510.4386358511 -gdb_125204,Cc1cnn2c1OCC2,3.10866,1.64114,1.09952,2.5745,75.47,-0.2075,0.0341,0.2416,1080.1144,0.138613,-418.025407,-418.017542,-418.016597,-418.059067,28.315,-1700.73136761,-1710.905171027,-1720.387459526,-1585.3531703071 -gdb_125205,Cc1c2n(nn1)CCO2,3.27692,1.61288,1.1062,4.8958,71.59,-0.222,0.0096,0.2316,1060.2038,0.126437,-434.060436,-434.052752,-434.051807,-434.09356,27.473,-1574.1082090271,-1583.50641132,-1592.395703814,-1464.7710408671 -gdb_125206,Cc1c2c(n[nH]1)OCO2,3.31859,1.60102,1.09781,2.6644,68.36,-0.2029,0.0202,0.2231,1043.841,0.114184,-453.938051,-453.930292,-453.929348,-453.970745,28.006,-1509.581458557,-1518.0440449311,-1526.3409689291,-1406.71202566 -gdb_125207,Cc1c2c(no1)OCO2,3.40636,1.59048,1.10048,3.6191,65.09,-0.2291,-0.0019,0.2272,1028.2784,0.101382,-473.791759,-473.784335,-473.783391,-473.824316,26.613,-1430.0528504241,-1437.837099569,-1445.541027562,-1333.835012927 -gdb_125208,Cc1c2c(c[nH]1)nno2,3.43266,1.6387,1.11694,5.7317,72.69,-0.2112,-0.0444,0.1669,1008.0015,0.102079,-432.853398,-432.846149,-432.845205,-432.885205,27.279,-1444.532620599,-1452.426683819,-1460.1306118121,-1347.739984858 -gdb_125209,Cc1c2c(co1)nno2,3.56319,1.62562,1.12416,3.1458,68.78,-0.2273,-0.0691,0.1582,989.0135,0.089272,-452.714605,-452.707609,-452.706665,-452.746151,26.048,-1369.709702457,-1376.87397271,-1383.984904698,-1279.490851 -gdb_125210,Cc1c2c(n[nH]1)nno2,3.52814,1.65164,1.13297,5.2762,68.29,-0.2424,-0.0646,0.1778,982.6256,0.090346,-448.890344,-448.883126,-448.882182,-448.922986,26.128,-1319.112396769,-1326.136732515,-1333.247664503,-1229.22110501 -gdb_125211,Cc1c2c(nno2)no1,3.6334,1.64326,1.13956,3.4306,64.77,-0.2615,-0.095,0.1665,965.1755,0.077006,-468.73267,-468.725732,-468.724788,-468.764493,25.165,-1232.441481198,-1238.75296672,-1245.270902703,-1148.7738237011 -gdb_125212,CC1=CC(=N)C(C)=NO1,3.18381,1.363,0.96576,2.8525,82.22,-0.2319,-0.0425,0.1893,1205.1832,0.13533,-418.007266,-417.998734,-417.99779,-418.040357,31.812,-1689.3477268411,-1699.1029817551,-1708.5858977631,-1573.612476917 -gdb_125213,CC1=CC(=N)C(N)=NN1,3.16687,1.3744,0.96603,3.8167,83.95,-0.1887,-0.0145,0.1742,1191.3351,0.138283,-414.210745,-414.202296,-414.201352,-414.243603,32.412,-1656.157520813,-1665.964231465,-1675.447147473,-1539.915871126 -gdb_125214,CC1=CC(=N)C(N)=NO1,3.1855,1.38982,0.97561,1.2556,79.21,-0.2226,-0.04,0.1826,1168.6862,0.125013,-434.058766,-434.050568,-434.049623,-434.091405,31.247,-1573.060268997,-1582.135931664,-1591.025224158,-1463.4187589721 -gdb_125215,CC1=CC(=N)C(O)=NN1,3.19982,1.37842,0.96923,4.8956,79.25,-0.1955,-0.0187,0.1768,1167.9472,0.12591,-434.091644,-434.0834,-434.082455,-434.124395,31.192,-1593.691509899,-1602.738307152,-1611.627599646,-1484.120280882 -gdb_125216,CC1=CC(=N)NN=C1C,2.98383,1.38694,0.95804,2.6971,86.07,-0.2025,-0.0429,0.1596,1218.9281,0.148735,-398.158735,-398.15021,-398.149266,-398.191585,32.584,-1772.124949067,-1782.773149288,-1792.849061301,-1649.500905341 -gdb_125217,CC1=CC(=N)NN=C1O,3.06738,1.41055,0.97199,2.6042,78.05,-0.1978,-0.0442,0.1535,1158.8715,0.12571,-434.093105,-434.085006,-434.084062,-434.125563,31.09,-1594.608300548,-1603.746086606,-1612.6360066091,-1484.8532113941 -gdb_125218,CC1=CC(=N)ON=C1C,2.97639,1.4062,0.96643,4.2086,81.82,-0.2305,-0.0637,0.1668,1196.342,0.13516,-418.008161,-417.999673,-417.998729,-418.041169,31.892,-1689.909347396,-1699.692212706,-1709.1751287141,-1574.1220142251 -gdb_125219,CC1=CC(=N)ON=C1N,3.03216,1.42486,0.97656,4.8242,78.57,-0.2168,-0.058,0.1589,1160,0.124733,-434.061176,-434.052964,-434.05202,-434.093775,31.405,-1574.572565687,-1583.639443228,-1592.5293632311,-1464.905955302 -gdb_125220,CC1=CC(=N)ON=C1O,3.07015,1.43029,0.98161,3.2944,74.28,-0.2281,-0.0641,0.164,1135.9709,0.112342,-453.942702,-453.93473,-453.933786,-453.975234,30.078,-1512.500002916,-1520.828929873,-1529.1258538711,-1409.5289135611 -gdb_125221,Cc1cc(n[nH]1)C(=O)N,4.46017,1.03593,0.84511,4.5968,73.76,-0.2404,-0.0109,0.2295,1316.1408,0.1255,-434.137693,-434.128739,-434.127795,-434.172174,31.658,-1622.58767184,-1631.188937703,-1640.078857706,-1514.1020333931 -gdb_125222,Cc1cc(n[nH]1)C2CC2,4.29178,0.9899,0.86374,2.3121,83.86,-0.2197,0.0296,0.2494,1384.1986,0.160772,-382.090973,-382.082306,-382.081362,-382.125204,32.072,-1878.207855553,-1889.6561297491,-1900.325037767,-1750.0730277891 -gdb_125223,CC1=CC(=NN1)C1CN1,5.66968,0.93216,0.85344,4.0658,80.43,-0.2172,0.0158,0.2329,1375.5827,0.149919,-398.132858,-398.124366,-398.123421,-398.167092,30.857,-1755.886898674,-1766.555806692,-1776.631091196,-1634.1313274041 -gdb_125224,CC1=CC(=NN1)C1CO1,5.68044,0.92651,0.84406,3.7383,76.63,-0.2342,0.0124,0.2466,1368.402,0.136873,-418.010414,-418.001978,-418.001034,-418.044949,30.152,-1691.323125173,-1701.138620951,-1710.621536959,-1576.493998245 -gdb_125225,Cc1cc(n[nH]1)N2CC2,5.18676,1.00079,0.88165,2.4847,80.76,-0.2044,0.0303,0.2347,1335.1945,0.149004,-398.126029,-398.117489,-398.116544,-398.160206,31.161,-1751.601639713,-1762.240427299,-1772.315711803,-1629.8103004301 -gdb_125226,Cc1cc(no1)C(=N)N,4.50409,1.04654,0.85438,0.4961,75.19,-0.2396,-0.028,0.2116,1311.6254,0.124797,-434.084178,-434.075597,-434.074653,-434.117781,31.407,-1589.0065277051,-1597.8418544251,-1606.7317744281,-1479.969936356 -gdb_125227,Cc1cc(no1)C(=O)N,4.58271,1.03712,0.8502,1.8545,69.76,-0.259,-0.0386,0.2204,1295.5932,0.1124,-453.988055,-453.979437,-453.978492,-454.021942,30.583,-1540.959418593,-1548.882974736,-1557.1792712251,-1438.8386039331 -gdb_125228,Cc1cc(no1)C2CC2,4.44309,0.99046,0.87002,3.0567,80.15,-0.2444,0.0005,0.2449,1361.4804,0.147801,-401.945607,-401.937233,-401.936289,-401.979274,30.923,-1799.260320754,-1810.003902343,-1820.079814356,-1677.509142047 -gdb_125229,CC1=CC(=NO1)C1CN1,5.77216,0.9389,0.86129,3.5105,76.78,-0.2394,-0.0128,0.2266,1351.47,0.136864,-417.985566,-417.977362,-417.976418,-418.019219,29.744,-1675.730781541,-1685.6918594071,-1695.1747754151,-1560.3481916751 -gdb_125230,CC1=CC(=NO1)C1CO1,4.59196,1.00012,0.87341,2.6663,72.73,-0.2548,-0.0121,0.2426,1310.7673,0.123798,-437.865167,-437.857047,-437.856103,-437.898708,29.128,-1612.450263945,-1621.5754998231,-1630.4654198261,-1503.734957204 -gdb_125231,Cc1cc(no1)N2CC2,5.31932,1.00474,0.887,2.7795,77.29,-0.2316,0.0028,0.2344,1313.9977,0.136135,-417.980553,-417.972355,-417.971411,-418.013998,29.914,-1672.585078924,-1682.549921844,-1692.032837852,-1557.0719671861 -gdb_125232,Cc1cc(=O)c(n[nH]1)C,3.18942,1.35153,0.96052,5.2798,80.55,-0.2198,-0.0292,0.1905,1206.8393,0.136382,-418.057155,-418.048505,-418.047561,-418.090528,31.841,-1720.6535233421,-1730.334732194,-1739.817648202,-1605.095230956 -gdb_125233,Cc1cc(=O)c(no1)C,3.20156,1.36695,0.96939,2.6587,76.49,-0.2428,-0.0572,0.1856,1184.5131,0.122776,-437.902876,-437.89437,-437.893426,-437.936094,31.052,-1636.1130008261,-1644.99601823,-1653.885938233,-1527.1950086781 -gdb_125234,Cc1cc(=O)c(n[nH]1)N,3.27267,1.3752,0.97465,4.3693,78.13,-0.2011,-0.0222,0.179,1163.9084,0.125852,-434.117543,-434.109122,-434.108178,-434.150938,31.595,-1609.9433654901,-1618.87909365,-1627.7690136531,-1500.776252269 -gdb_125235,Cc1cc(=O)c(no1)N,3.29104,1.39006,0.9836,1.621,73.7,-0.2328,-0.0497,0.183,1142.0922,0.112226,-453.962643,-453.954359,-453.953414,-453.995469,30.839,-1525.0131598851,-1533.146304034,-1541.4426005231,-1422.2265581761 -gdb_125236,Cc1cc(=O)c(no1)O,3.21276,1.39959,0.98083,3.5959,69.32,-0.249,-0.0579,0.191,1126.9266,0.100139,-473.831339,-473.823479,-473.822534,-473.86391,29.055,-1454.8896566441,-1462.400311865,-1470.1036123491,-1358.680604273 -gdb_125237,Cc1cc(=O)[nH]nc1C,3.01496,1.38427,0.95994,4.0315,79.6,-0.2295,-0.0525,0.177,1195.0328,0.136839,-418.066012,-418.057718,-418.056774,-418.098713,31.287,-1726.211370555,-1736.1159726111,-1745.5988886191,-1610.231392121 -gdb_125238,Cc1cc(=O)[nH]nc1N,3.06791,1.4009,0.96882,4.8186,76.45,-0.2092,-0.0486,0.1606,1159.6287,0.12631,-434.118348,-434.11032,-434.109376,-434.150618,30.937,-1610.4485102351,-1619.630849432,-1628.5207694351,-1500.5754493891 -gdb_125239,Cc1cc(=O)[nH]nc1O,3.1022,1.40654,0.97354,3.5395,71.95,-0.2222,-0.0546,0.1677,1135.5999,0.113877,-454.000372,-453.992557,-453.991612,-454.032611,29.707,-1548.6884469461,-1557.115892816,-1565.412189305,-1445.533497454 -gdb_125240,Cc1cc(=O)onc1C,2.9998,1.40317,0.96745,6.0863,75.39,-0.2598,-0.0759,0.1839,1174.6467,0.123023,-437.90945,-437.901143,-437.900198,-437.942298,30.867,-1640.2382449921,-1649.246136687,-1658.1354291811,-1531.088074514 -gdb_125241,Cc1cc(=O)onc1N,3.05714,1.42131,0.97747,6.6401,72.21,-0.2379,-0.0707,0.1671,1138.5343,0.112583,-453.96241,-453.954384,-453.953439,-453.994839,30.386,-1524.8669502881,-1533.161991759,-1541.4582882481,-1421.8312275061 -gdb_125242,Cc1cc(n[nH]1)CC#C,3.88982,0.96407,0.80623,2.7936,80.8,-0.2338,0.0221,0.2559,1408.5915,0.135659,-380.868573,-380.859503,-380.858559,-380.903772,32.616,-1738.9924738671,-1748.4107564481,-1757.893672456,-1624.8360365871 -gdb_125243,Cc1cc(no1)CC#C,4.04783,0.95851,0.81481,2.8263,77.19,-0.2529,-0.0076,0.2453,1386.099,0.122667,-400.721993,-400.713235,-400.712291,-400.7564,31.478,-1659.2831431421,-1668.0086557871,-1676.89857579,-1551.3672828671 -gdb_125244,Cc1cc(n[nH]1)CC#N,3.9908,0.95331,0.81052,5.2611,75.94,-0.2477,0.0079,0.2556,1380.8348,0.125505,-396.977561,-396.968897,-396.967953,-397.012577,30.412,-1658.779253415,-1667.5631243971,-1676.4530444,-1550.8853559551 -gdb_125245,Cc1cc(no1)CC#N,4.1368,0.95317,0.81523,3.5639,72.36,-0.2668,-0.0229,0.2439,1358.8979,0.112406,-416.829111,-416.820732,-416.819788,-416.863353,29.358,-1577.8964808601,-1585.9706391631,-1594.2675631611,-1476.2544555671 -gdb_125246,Cc1cc(n[nH]1)CC=O,4.21701,0.87007,0.7694,4.4372,77.02,-0.2369,-0.0191,0.2178,1466.0838,0.135683,-418.04903,-418.039972,-418.039028,-418.084935,31.341,-1715.5550127171,-1724.9801978971,-1734.463113905,-1601.585573119 -gdb_125247,Cc1cc(no1)CC=O,4.36812,0.86946,0.77232,2.7379,73.29,-0.2566,-0.0374,0.2191,1445.4217,0.122584,-437.901595,-437.892806,-437.891862,-437.936855,30.294,-1635.3091617971,-1644.0145941541,-1652.9045141571,-1527.6725430271 -gdb_125248,Cc1cc(n[nH]1)CCO,6.50152,0.72607,0.66184,2.7966,79.22,-0.2299,0.0287,0.2586,1681.6733,0.159564,-419.233834,-419.224118,-419.223174,-419.270092,34.015,-1831.1785660391,-1841.9679557851,-1852.636863803,-1704.059675346 -gdb_125249,Cc1cc(no1)CCO,6.71416,0.72859,0.66539,1.7898,75.68,-0.2485,-0.0005,0.2481,1658.4674,0.146555,-439.08848,-439.079083,-439.078139,-439.123846,32.891,-1752.2385613481,-1762.3395737211,-1772.4154857341,-1631.2974967601 -gdb_125250,Cc1cc(nn1C=O)N,2.43848,1.47904,0.92686,5.0473,77.98,-0.2201,-0.0333,0.1868,1208.5923,0.125185,-434.112487,-434.104088,-434.103144,-434.145353,31.197,-1606.770679986,-1615.720213344,-1624.610133347,-1497.2716145041 -gdb_125251,Cc1cc(n[nH]c1=O)N,3.08941,1.39251,0.96667,4.0618,76.87,-0.2082,-0.047,0.1612,1166.173,0.12612,-434.1213,-434.113118,-434.112174,-434.153829,31.101,-1612.300916803,-1621.386619614,-1630.276539617,-1502.590380788 -gdb_125252,CC1=CC(N)=NOC1=N,3.04141,1.4164,0.97328,4.1198,78.41,-0.2178,-0.0572,0.1605,1165.1362,0.124635,-434.06398,-434.055689,-434.054745,-434.096698,31.507,-1576.332100923,-1585.349405253,-1594.2393252561,-1466.7401641091 -gdb_125253,Cc1cc(noc1=O)N,3.08138,1.41511,0.97672,5.9186,72.63,-0.2368,-0.0692,0.1675,1144.6443,0.112393,-453.964791,-453.956635,-453.955691,-453.997409,30.56,-1526.361049217,-1534.574514518,-1542.8714385161,-1423.4439256361 -gdb_125254,Cc1cc(n[nH]1)NC=N,3.80381,1.05889,0.83261,1.2433,80.22,-0.1991,0.0192,0.2183,1349.2837,0.1381,-414.22239,-414.213618,-414.212674,-414.256649,31.689,-1663.4648631181,-1673.068888363,-1682.551804371,-1548.10235354 -gdb_125255,Cc1cc(no1)NC=N,3.92965,1.05828,0.8381,1.792,76.18,-0.2254,-0.0067,0.2187,1326.8905,0.125172,-434.076118,-434.067687,-434.066743,-434.109805,30.391,-1583.948805165,-1592.878258235,-1601.768178238,-1474.964924572 -gdb_125256,Cc1cc(n[nH]1)NC=O,3.83209,1.06387,0.83704,3.2423,75.3,-0.2191,0.0067,0.2258,1320.0699,0.125872,-434.125107,-434.116587,-434.115643,-434.159166,30.4,-1614.6898435661,-1623.563448335,-1632.453368338,-1505.9393963211 -gdb_125257,Cc1cc(no1)NC=O,3.95863,1.06406,0.84304,0.2533,71.38,-0.2469,-0.0189,0.228,1297.236,0.112826,-453.977655,-453.96944,-453.968496,-454.011192,29.193,-1534.4333249931,-1542.6097672631,-1550.9066912611,-1432.092882183 -gdb_125258,Cc1cc(nn1C=O)O,2.44189,1.48611,0.92921,3.8566,72.71,-0.2424,-0.0412,0.2012,1183.0118,0.112995,-453.991856,-453.983806,-453.982862,-454.024509,29.689,-1543.344580302,-1551.624561557,-1559.9214855551,-1440.4494195361 -gdb_125259,CC1=CC(O)=NNC1=N,3.09079,1.39341,0.96606,1.6935,77.69,-0.1993,-0.0445,0.1547,1162.2842,0.125803,-434.095148,-434.087111,-434.086166,-434.127518,30.986,-1595.890301435,-1605.066993051,-1613.956285545,-1486.0799914891 -gdb_125260,Cc1cc(n[nH]c1=O)O,3.10638,1.39808,0.96984,2.4965,72.08,-0.2222,-0.0541,0.1681,1140.4216,0.113867,-454.002347,-453.994509,-453.993564,-454.034646,29.686,-1549.927777221,-1558.340790384,-1566.637086873,-1446.8104782691 -gdb_125261,CC1=CC(O)=NOC1=N,3.05665,1.42247,0.9765,2.366,73.74,-0.23,-0.0646,0.1655,1139.7231,0.112391,-453.944369,-453.936425,-453.935481,-453.976861,30.039,-1513.546060419,-1521.892557628,-1530.189481626,-1410.549870704 -gdb_125262,Cc1cc(noc1=O)O,3.09552,1.42151,0.97999,4.2014,68.12,-0.2533,-0.0771,0.1762,1119.3087,0.100175,-473.845012,-473.837213,-473.836268,-473.877394,29.06,-1463.469587201,-1471.0185204711,-1478.7218209551,-1367.141935629 -gdb_125263,CC1=CC(OC=N)=NN1,7.05332,0.82924,0.7484,4.9546,76.15,-0.23,0.0066,0.2366,1474.6368,0.124834,-434.090407,-434.081619,-434.080675,-434.125231,30.64,-1592.9152812661,-1601.620713623,-1610.510633626,-1484.644878406 -gdb_125264,CC1=CC(OC=N)=NO1,7.30577,0.83315,0.7526,2.8187,72.67,-0.2581,-0.0195,0.2386,1451.6111,0.111792,-453.942554,-453.934056,-453.933112,-453.977007,29.415,-1512.407131584,-1520.405988807,-1528.702912805,-1410.6414870181 -gdb_125265,Cc1cc(n[nH]1)OC=O,6.90768,0.82545,0.7511,6.2307,70.59,-0.248,-0.0026,0.2454,1445.2689,0.112588,-453.992312,-453.983783,-453.982839,-454.026668,29.573,-1543.6307244061,-1551.61012885,-1559.9070528481,-1441.804211467 -gdb_125266,Cc1cc(no1)OC=O,7.21628,0.82835,0.75396,4.781,67.28,-0.2703,-0.029,0.2413,1423.8654,0.099457,-473.843072,-473.834819,-473.833875,-473.876925,28.445,-1462.2522197411,-1469.516263925,-1477.220191918,-1366.8476339081 -gdb_125267,CC1=Cc2c(cn[nH]2)C1,5.06138,1.19366,0.97749,2.8677,83.67,-0.1996,-0.0115,0.1881,1180.9939,0.138971,-380.905164,-380.897788,-380.896843,-380.936785,28.777,-1761.9536556861,-1772.4349385131,-1781.917227012,-1645.5519912041 -gdb_125268,CC1=Cc2c(cno2)C1,5.07797,1.20447,0.98537,4.3744,79.87,-0.2163,-0.0325,0.1838,1159.2724,0.125693,-400.756083,-400.748872,-400.747927,-400.787665,27.772,-1680.6749249521,-1690.3711940201,-1699.260486514,-1570.9863517521 -gdb_125269,CC1=Cc2cn[nH]c2C1,5.07582,1.19022,0.97576,2.9157,82.54,-0.197,0.0009,0.1978,1182.9257,0.13902,-380.902884,-380.895511,-380.894566,-380.934502,28.74,-1760.522935166,-1771.0061005201,-1780.488389019,-1644.1193881571 -gdb_125270,CC1=Cc2cnoc2C1,5.10579,1.19882,0.98266,3.6479,78.3,-0.2134,-0.0183,0.1951,1161.9439,0.125628,-400.752589,-400.74537,-400.744426,-400.784145,27.839,-1678.4824085061,-1688.1736575021,-1697.063577505,-1568.7775200721 -gdb_125271,Cc1cc2c([nH]1)cn[nH]2,5.29796,1.23692,1.0091,3.1142,79.54,-0.1938,0.0155,0.2093,1133.8169,0.127734,-396.966698,-396.959147,-396.958203,-396.99853,28.922,-1651.962623148,-1661.444911647,-1670.33483165,-1542.0707370321 -gdb_125272,Cc1cc2c([nH]1)cno2,5.31732,1.24701,1.01652,5.3169,76.02,-0.2106,-0.0097,0.2009,1112.8693,0.114751,-416.81776,-416.810499,-416.809555,-416.849501,27.575,-1570.7736262011,-1579.5493395661,-1587.846263564,-1467.562200899 -gdb_125273,Cc1cc2c([nH]1)nn[nH]2,5.35802,1.26492,1.0299,4.4144,75.83,-0.2086,-0.006,0.2026,1099.2667,0.115669,-413.003678,-412.996397,-412.995453,-413.035285,27.79,-1526.563734624,-1535.3262703001,-1543.623194298,-1422.9080329501 -gdb_125274,Cc1cc2c([nH]1)nno2,5.30642,1.27552,1.03497,5.7236,73.09,-0.2248,-0.0374,0.1873,1080.3468,0.101978,-432.860105,-432.852825,-432.85188,-432.891841,27.319,-1448.741323462,-1456.615933903,-1464.319234387,-1351.9041345821 -gdb_125275,Cc1cc2cnoc2[nH]1,5.30175,1.25016,1.01804,4.0995,74.77,-0.2076,0.004,0.2116,1112.5056,0.114673,-416.81729,-416.810076,-416.809132,-416.84881,27.646,-1570.4786969711,-1579.283903259,-1587.580827257,-1467.1285921801 -gdb_125276,CC1=CC2=C(N1)ON=N2,3.23858,1.26221,0.9134,4.5612,80.87,-0.1954,-0.0634,0.132,1195.2999,0.10071,-432.900103,-432.891911,-432.890966,-432.932978,29.707,-1473.840428444,-1481.142750677,-1488.846051161,-1377.7179723151 -gdb_125277,Cc1cc2cn[nH]c2[nH]1,5.29063,1.23627,1.00841,4.0597,78.61,-0.1911,0.0289,0.2201,1135.1501,0.127236,-396.962307,-396.95453,-396.953586,-396.994325,29.301,-1649.207231129,-1658.547702594,-1667.437622597,-1539.4320616871 -gdb_125278,Cc1cc2cn[nH]c2o1,5.34017,1.27075,1.03309,2.3722,74.36,-0.2073,0.0145,0.2218,1100.9497,0.115327,-416.832827,-416.825702,-416.824757,-416.864263,27.271,-1580.228304304,-1589.089358893,-1597.385655382,-1476.8254887571 -gdb_125279,Cc1cc2c([nH]1)[nH]nn2,5.34943,1.25958,1.02605,6.2457,75.11,-0.2053,0.0043,0.2096,1102.8219,0.115067,-412.995566,-412.988076,-412.987132,-413.027327,28.259,-1521.473381616,-1530.104767911,-1538.401691909,-1417.9143163281 -gdb_125280,Cc1cc2c(o1)cn[nH]2,5.3554,1.26705,1.0312,2.9565,75.37,-0.2091,-0.0013,0.2078,1101.606,0.115543,-416.834894,-416.827819,-416.826874,-416.866333,27.117,-1581.5253654071,-1590.417795446,-1598.714091935,-1478.1244323871 -gdb_125281,Cc1cc2c(o1)cno2,5.37015,1.2763,1.03788,3.7961,72,-0.2263,-0.0269,0.1994,1081.6727,0.102353,-436.683733,-436.676894,-436.67595,-436.715084,25.935,-1498.9414159531,-1507.093385372,-1514.797313365,-1402.222826274 -gdb_125282,Cc1cc2c(o1)nno2,5.32034,1.30855,1.05715,4.9498,69.35,-0.2406,-0.0547,0.1859,1049.6502,0.089334,-452.72521,-452.71823,-452.717286,-452.756676,25.929,-1376.3644354021,-1383.5387457991,-1390.6496777871,-1286.0953832251 -gdb_125283,Cc1cc2cnoc2o1,5.3571,1.28623,1.04394,3.9609,70.55,-0.2243,-0.009,0.2153,1078.3079,0.102296,-436.68452,-436.677672,-436.676728,-436.715806,26.024,-1499.4352655361,-1507.581587374,-1515.2855153671,-1402.675887772 -gdb_125284,CC1=CC2=C(ON=N2)O1,3.35511,1.27196,0.92761,4.405,76.74,-0.2135,-0.0771,0.1365,1167.1375,0.088318,-452.774127,-452.766293,-452.765349,-452.806728,28.177,-1407.0602931551,-1413.6987108661,-1420.8096428541,-1317.5034636931 -gdb_125285,CC1=Cc2ccnn2C1,5.04337,1.25614,1.01839,3.0709,84.19,-0.2087,-0.0211,0.1876,1148.077,0.138908,-380.910459,-380.903189,-380.902245,-380.942084,28.097,-1765.2763158411,-1775.8241146221,-1785.30703063,-1648.8771613951 -gdb_125286,CC1=Cc2cnnn2C1,5.21492,1.24738,1.01938,5.5737,79.53,-0.2258,-0.0351,0.1907,1127.8089,0.126856,-396.944687,-396.937566,-396.936622,-396.976218,27.151,-1638.150522549,-1647.9026399181,-1656.792559921,-1528.0697562241 -gdb_125287,CC1=Cc2c[nH]nc2C1,5.00493,1.2097,0.98606,1.5024,83.88,-0.1987,0.0034,0.2021,1174.0322,0.138753,-380.907464,-380.900083,-380.899139,-380.939012,29.01,-1763.396926386,-1773.8750716681,-1783.357987676,-1646.9494537471 -gdb_125288,CC1=Cc2conc2C1,5.03934,1.20605,0.98497,3.6022,79.72,-0.2204,-0.0185,0.2018,1157.9037,0.125763,-400.758419,-400.751285,-400.750341,-400.789857,27.823,-1682.1407859761,-1691.8853732371,-1700.77529324,-1572.36185148 -gdb_125289,CC1=Cc2ncnn2C1,5.13943,1.2785,1.03703,4.2696,78.38,-0.228,-0.0343,0.1937,1114.6608,0.127528,-396.971458,-396.964361,-396.963416,-397.003014,26.872,-1654.949565988,-1664.7167435731,-1673.606036067,-1544.884487388 -gdb_125290,CC1=Cc2c(c[nH]n2)C1,4.98605,1.21164,0.9866,2.2719,83.58,-0.2045,0.0001,0.2046,1173.6511,0.138836,-380.907836,-380.90046,-380.899516,-380.9394,28.939,-1763.630359734,-1774.1116425611,-1783.594558569,-1647.192927239 -gdb_125291,CC1=Cc2c(con2)C1,5.01858,1.20882,0.986,4.2863,79.19,-0.2362,-0.025,0.2113,1156.9251,0.125889,-400.759054,-400.75193,-400.750985,-400.790511,27.723,-1682.539254191,-1692.2901165421,-1701.179409036,-1572.772242366 -gdb_125292,Cc1ccnn1C(=O)N,2.67096,1.71784,1.05217,1.3414,73.18,-0.2447,-0.0158,0.2289,1082.0295,0.125677,-434.141035,-434.132647,-434.131703,-434.174314,30.745,-1624.684806918,-1633.6412428751,-1642.5311628781,-1515.4449026531 -gdb_125293,Cc1ccnn1C2CC2,2.9255,1.41699,1.03992,2.4132,83.51,-0.225,0.0239,0.2489,1182.5335,0.160862,-382.083145,-382.074838,-382.073893,-382.116834,31.27,-1873.295715101,-1884.969892537,-1895.638173046,-1744.820777459 -gdb_125294,Cc1ccnn1CC#C,2.91418,1.31421,1.03679,2.4348,80.22,-0.2321,0.019,0.2511,1171.0024,0.135905,-380.858688,-380.849982,-380.849038,-380.892615,31.783,-1732.789547402,-1742.4362432591,-1751.919159267,-1617.834918674 -gdb_125295,Cc1ccnn1CC#N,2.94028,1.32393,1.03835,3.4083,75.39,-0.2468,0.0003,0.2471,1143.4352,0.125526,-396.963849,-396.955497,-396.954553,-396.997688,29.749,-1650.174850007,-1659.154503797,-1668.0444238,-1541.542374454 -gdb_125296,Cc1ccnn1CC=O,3.04118,1.20104,0.94003,2.0846,75.73,-0.2412,-0.0396,0.2015,1230.7253,0.135588,-418.039307,-418.030508,-418.029563,-418.074445,30.77,-1709.45374271,-1719.041452721,-1728.52374122,-1595.0030037091 -gdb_125297,Cc1ccnn1CCO,3.01121,1.07402,0.84801,1.3457,78.44,-0.2311,0.023,0.2541,1367.0682,0.160104,-419.228284,-419.219025,-419.218081,-419.263298,33.128,-1827.695891089,-1838.772052448,-1849.440960466,-1699.7963792001 -gdb_125298,CC1=CCc2c1cn[nH]2,3.15903,1.58776,1.07064,2.3699,80.9,-0.2011,0.0046,0.2057,1091.4827,0.139063,-380.903726,-380.896388,-380.895444,-380.93529,28.741,-1761.0512977441,-1771.5564259131,-1781.039341921,-1644.6138652491 -gdb_125299,CC1=CCc2c1cno2,3.20161,1.58351,1.07355,3.358,76.86,-0.2175,-0.0158,0.2017,1075.4544,0.125688,-400.75326,-400.746082,-400.745137,-400.784756,27.824,-1678.9034670451,-1688.6204439101,-1697.509736404,-1569.1609280711 -gdb_125300,CC1=CCc2c1[nH]nc2,3.09495,1.62753,1.08085,2.6494,81.86,-0.2041,-0.0095,0.1946,1084.1158,0.139036,-380.905024,-380.897668,-380.896724,-380.936613,28.755,-1761.8658044261,-1772.3596374331,-1781.842553441,-1645.4440596561 -gdb_125301,CC1=CCc2c1onc2,3.08298,1.66367,1.09514,3.6246,78.31,-0.2204,-0.0308,0.1896,1060.4917,0.125792,-400.756165,-400.748965,-400.748021,-400.787738,27.738,-1680.7263806901,-1690.4295523571,-1699.31947236,-1571.0321599091 -gdb_125302,CC1=CCc2n1ncc2,3.0192,1.80998,1.1476,2.3595,81.82,-0.2129,-0.0073,0.2056,1036.8088,0.138675,-380.912061,-380.904814,-380.90387,-380.943609,28.251,-1766.2815852591,-1776.8438167471,-1786.326732755,-1649.8341126201 -gdb_125303,CC1=CCc2n1nnc2,3.0696,1.80075,1.15106,4.8875,77.35,-0.2383,-0.0256,0.2127,1017.3041,0.126641,-396.945726,-396.938626,-396.937682,-396.977191,27.256,-1638.8025044,-1648.5677994581,-1657.457719461,-1528.6803224811 -gdb_125304,CC1=CCc2c1n[nH]c2,3.06353,1.66051,1.09129,1.8914,81.87,-0.208,0.002,0.2101,1077.4578,0.138959,-380.908218,-380.900845,-380.8999,-380.9398,28.889,-1763.870068172,-1774.3532335261,-1783.835522025,-1647.4439308391 -gdb_125305,CC1=CCc2c1noc2,3.08053,1.65285,1.09013,3.4526,77.7,-0.2386,-0.0245,0.2141,1062.9918,0.126003,-400.758858,-400.751725,-400.750781,-400.790328,27.682,-1682.416262427,-1692.1614771971,-1701.0513972,-1572.6574082191 -gdb_125306,CC1=CCc2n1ncn2,3.11408,1.8097,1.16096,3.3767,76.53,-0.2301,-0.0203,0.2098,1011.2739,0.127164,-396.972267,-396.965181,-396.964237,-397.003734,27.1,-1655.457220769,-1665.231300953,-1674.121220956,-1545.3362938681 -gdb_125307,CC1=CCc2c1c[nH]n2,3.17045,1.59732,1.07628,1.9682,81.88,-0.2028,0.0047,0.2075,1087.9219,0.13886,-380.907517,-380.90017,-380.899226,-380.939027,28.954,-1763.430184363,-1773.9296649511,-1783.412580959,-1646.9588663821 -gdb_125308,CC1=CCc2c1con2,3.17589,1.59253,1.07474,3.4796,77.8,-0.2242,-0.0192,0.205,1073.7205,0.125855,-400.758092,-400.75097,-400.750026,-400.789509,27.79,-1681.935590533,-1691.6877079021,-1700.577627905,-1572.1434783481 -gdb_125309,CC1=CCn2c1ccn2,3.23512,1.65394,1.10953,2.8436,82.14,-0.2126,-0.0186,0.194,1064.8496,0.138971,-380.910721,-380.90348,-380.902536,-380.942292,28.099,-1765.440723199,-1776.006719741,-1785.489635749,-1649.0076832671 -gdb_125310,CC1=CCn2c1ncn2,3.2364,1.71537,1.13698,3.5606,76.88,-0.2316,-0.0313,0.2003,1029.9114,0.127597,-396.972116,-396.96502,-396.964076,-397.003679,26.871,-1655.36246691,-1665.130272004,-1674.020192007,-1545.301780873 -gdb_125311,CC1=CCn2c1cnn2,3.28639,1.64657,1.11215,5.2079,77.66,-0.2296,-0.0327,0.1969,1045.3473,0.126939,-396.944747,-396.937653,-396.936709,-396.976228,27.137,-1638.188173089,-1647.957233201,-1656.847153204,-1528.0760313141 -gdb_125312,Cc1cn(nc1C)C=O,3.44872,1.14493,0.86881,4.7354,80.85,-0.2522,-0.0396,0.2125,1305.1523,0.135354,-418.06062,-418.051732,-418.050788,-418.094469,31.634,-1722.827842027,-1732.3597037371,-1741.842619745,-1607.568243925 -gdb_125313,Cc1cn(nc1N)C=O,3.57816,1.15006,0.87589,5.1222,78.9,-0.2222,-0.0306,0.1916,1269.9847,0.124972,-434.112382,-434.103862,-434.102918,-434.145535,31.25,-1606.7047915411,-1615.57839631,-1624.468316313,-1497.385821142 -gdb_125314,Cc1cn(nc1O)C=O,3.61613,1.15268,0.8788,3.754,73.94,-0.2428,-0.0379,0.2049,1247.1341,0.112746,-453.991956,-453.983723,-453.982779,-454.025052,29.803,-1543.4073312021,-1551.57247831,-1559.869402308,-1440.790156923 -gdb_125315,Cc1cnn(c1)CC#C,3.73492,1.0233,0.82919,2.0219,81.34,-0.2296,0.0218,0.2514,1370.6259,0.135673,-380.856627,-380.847701,-380.846757,-380.891545,31.872,-1731.496251353,-1741.00489523,-1750.487811238,-1617.163484044 -gdb_125316,Cc1cn(nn1)CC#C,4.07188,0.9963,0.84155,4.0657,77.46,-0.2474,-0.0003,0.2471,1349.0172,0.12349,-396.896103,-396.887289,-396.886345,-396.93122,30.983,-1607.663625293,-1616.3533699251,-1625.243289928,-1499.833106242 -gdb_125317,Cc1cnn(c1)CC#N,3.92662,0.97964,0.8508,3.2426,76.63,-0.2464,0.0005,0.2469,1345.6177,0.125232,-396.961315,-396.952708,-396.951764,-396.996761,29.893,-1648.5847422011,-1657.404381196,-1666.294301199,-1540.960673611 -gdb_125318,Cc1cn(nn1)CC#N,4.18282,0.98214,0.84822,3.0809,72.82,-0.2627,-0.0191,0.2436,1322.6128,0.11304,-412.999438,-412.990995,-412.990051,-413.034214,29.022,-1523.903096464,-1531.9364666821,-1540.23339068,-1422.2359708111 -gdb_125319,Cc1cnn(c1)CC=O,4.61898,0.85183,0.77907,2.4143,76.96,-0.237,-0.0373,0.1996,1463.542,0.135288,-418.037421,-418.028393,-418.027449,-418.073401,30.945,-1708.270260736,-1717.7142711861,-1727.197187194,-1594.347884313 -gdb_125320,Cc1cn(nn1)CC=O,4.75142,0.86442,0.78173,2.6416,73.11,-0.2552,-0.0493,0.2059,1433.6386,0.123102,-434.076071,-434.067192,-434.066248,-434.111921,30.052,-1583.9193122421,-1592.56764128,-1601.457561283,-1476.292733616 -gdb_125321,Cc1cnn(c1)CCO,5.13937,0.77185,0.71779,1.0383,79.53,-0.2275,0.0245,0.2519,1602.4745,0.159882,-419.226528,-419.217061,-419.216117,-419.262258,33.254,-1826.593985285,-1837.5396247721,-1848.20853279,-1699.14376984 -gdb_125322,Cc1cn(nn1)CCO,5.2599,0.77886,0.72594,2.8178,75.5,-0.245,0.0023,0.2473,1569.9152,0.147642,-435.26609,-435.25671,-435.255766,-435.302121,32.385,-1702.8153249991,-1712.9263775161,-1723.002289529,-1581.93136373 -gdb_125323,Cc1cnn(c1)C(=O)N,4.3428,1.10276,0.88426,1.9033,74.22,-0.2446,-0.0168,0.2278,1268.9831,0.125359,-434.139581,-434.130918,-434.129973,-434.173516,30.96,-1623.7724088321,-1632.5562798141,-1641.445572308,-1514.944150471 -gdb_125324,Cc1cnn(c1)C2CC2,4.15961,1.03804,0.89494,2.255,84.12,-0.2205,0.0264,0.247,1347.7501,0.160432,-382.078965,-382.070394,-382.06945,-382.113684,31.497,-1870.672727481,-1882.181242541,-1892.850150559,-1742.844124109 -gdb_125325,Cc1cn(nn1)C(=O)N,4.56573,1.1032,0.89344,0.5445,69.81,-0.2592,-0.0384,0.2209,1242.8877,0.113112,-450.175196,-450.16668,-450.165736,-450.209141,30.107,-1497.516970523,-1505.503905075,-1513.800829073,-1395.072361219 -gdb_125326,Cc1cn(nn1)C2CC2,4.48122,1.02878,0.90181,4.4229,80.06,-0.2401,0.0053,0.2454,1324.2753,0.148278,-398.119304,-398.11086,-398.109916,-398.153864,30.595,-1747.381641688,-1758.080670138,-1768.156582151,-1625.830638352 -gdb_125327,Cc1cn2cnnc2[nH]1,5.43038,1.29677,1.05368,6.6256,73.66,-0.2102,0.0098,0.22,1081.6467,0.115276,-413.017041,-413.009798,-413.008854,-413.048568,27.535,-1534.949137391,-1543.735518409,-1552.032442407,-1431.243234997 -gdb_125328,Cc1cn2cnnc2o1,5.48887,1.33036,1.07801,6.7498,69.65,-0.2382,-0.0101,0.2281,1050.1732,0.103036,-432.883476,-432.876699,-432.875755,-432.914665,25.716,-1463.406836301,-1471.597083769,-1479.301011762,-1366.226399998 -gdb_125329,Cc1cn2cn[nH]c2n1,5.44523,1.30212,1.05771,1.5133,74.05,-0.2076,0.0032,0.2108,1079.5042,0.1157,-413.023468,-413.016279,-413.015335,-413.055006,27.294,-1538.982137734,-1547.802404238,-1556.099328236,-1435.283137939 -gdb_125330,Cc1cn2cnoc2n1,5.45794,1.31475,1.06651,4.3123,70.21,-0.2318,-0.0261,0.2057,1059.1248,0.102819,-432.87263,-432.865796,-432.864852,-432.903927,25.869,-1456.600873687,-1464.755353142,-1472.459281135,-1359.488208356 -gdb_125331,CC1=Cn2c(ccn2)C1,5.01901,1.25558,1.01693,3.0826,83.69,-0.2103,-0.0103,0.2,1150.2709,0.138694,-380.908312,-380.901069,-380.900125,-380.939838,28.239,-1763.929054018,-1774.493795542,-1783.97671155,-1647.4677761811 -gdb_125332,CC1=Cn2c(ncn2)C1,5.13515,1.27557,1.03482,3.8252,78.02,-0.2275,-0.0234,0.2041,1117.271,0.127166,-396.968574,-396.961487,-396.960543,-397.000023,27.107,-1653.139830032,-1662.913282707,-1671.80320271,-1543.0076079691 -gdb_125333,Cc1cn2c([nH]1)ncn2,5.37564,1.32333,1.069,4.8002,73.81,-0.2179,0.0164,0.2344,1071.821,0.116124,-413.030239,-413.023141,-413.022197,-413.061646,26.959,-1543.231001173,-1552.108370996,-1560.405294994,-1439.4497976991 -gdb_125334,Cc1cn2c(o1)ncn2,5.44155,1.35628,1.09308,4.049,69.83,-0.2388,-0.0056,0.2332,1040.8528,0.103733,-432.895955,-432.889244,-432.888299,-432.927113,25.285,-1471.237521112,-1479.469184174,-1487.172484658,-1374.03763203 -gdb_125335,Cc1cn2c(n1)[nH]cn2,5.36779,1.32406,1.06911,2.6197,74.19,-0.2062,0.0063,0.2125,1072.6898,0.115766,-413.02307,-413.015947,-413.015003,-413.054574,27.161,-1538.732389152,-1547.59407125,-1555.890995248,-1435.0120540511 -gdb_125336,Cc1cn2c(n1)ocn2,5.44286,1.33787,1.08109,1.68,69.91,-0.2254,-0.0194,0.206,1049.2917,0.103255,-432.887862,-432.88104,-432.880095,-432.919217,25.642,-1466.159090775,-1474.321100338,-1482.024400822,-1369.082820966 -gdb_125337,CC1=Cn2c(cnn2)C1,5.18952,1.24784,1.0186,5.6356,78.89,-0.2363,-0.0281,0.2082,1129.2957,0.12663,-396.942349,-396.935249,-396.934305,-396.973804,27.274,-1636.683406507,-1646.448701565,-1655.338621568,-1526.554949498 -gdb_125338,Cc1cn2c([nH]1)nnn2,5.52843,1.31374,1.06858,7.6512,69.93,-0.2366,-0.0105,0.2262,1054.1725,0.103305,-429.042577,-429.035579,-429.034635,-429.073931,26.321,-1402.369035871,-1410.419976341,-1418.123904334,-1304.931948387 -gdb_125339,Cc1cn2c(o1)nnn2,5.59021,1.34674,1.09268,6.9373,66.12,-0.2627,-0.0318,0.2309,1023.4969,0.090811,-448.90585,-448.899222,-448.898278,-448.936964,24.701,-1328.842551323,-1336.237117379,-1343.348049367,-1237.992425812 -gdb_125340,Cc1cn2c(n1)[nH]nn2,5.52974,1.31981,1.07258,1.0077,71.04,-0.2258,-0.0312,0.1945,1052.1446,0.103387,-429.038807,-429.031846,-429.030901,-429.070208,26.219,-1400.003326941,-1408.077485244,-1415.780785728,-1302.59573238 -gdb_125341,Cc1cn2c(n1)onn2,5.51043,1.33472,1.08166,2.9989,67.7,-0.246,-0.0656,0.1804,1031.7152,0.090061,-448.890389,-448.883609,-448.882665,-448.921671,25.316,-1319.140634674,-1326.439819362,-1333.55075135,-1228.395930675 -gdb_125342,Cc1cnc(nn1)C=O,5.35039,1.05964,0.88935,5.3796,73.81,-0.2463,-0.0906,0.1558,1235.4701,0.100128,-432.885218,-432.877207,-432.876263,-432.918894,27.76,-1464.4999569791,-1471.9158583411,-1479.619786334,-1368.8801355591 -gdb_125343,Cc1cnc(nn1)CO,4.82241,1.05244,0.87325,4.1891,75.08,-0.2444,-0.0783,0.1662,1289.9515,0.123976,-434.081362,-434.07286,-434.071915,-434.115385,30.135,-1587.2394623611,-1596.124362292,-1605.013654786,-1478.466424792 -gdb_125344,Cc1cnc(nn1)C#C,5.98448,1.05411,0.90126,2.569,82.69,-0.238,-0.0729,0.1651,1232.9204,0.099957,-395.709296,-395.701263,-395.700319,-395.74252,28.932,-1490.783171444,-1498.185895117,-1505.88982311,-1395.135739628 -gdb_125345,Cc1cnc(nn1)C#N,5.97233,1.05742,0.9034,6.1985,75.2,-0.2622,-0.0959,0.1663,1204.3021,0.089542,-411.809926,-411.80225,-411.801306,-411.842929,26.934,-1405.32523077,-1412.062794903,-1419.173726891,-1315.9164934321 -gdb_125346,Cc1cnc2n1nc[nH]2,3.31663,1.79472,1.17303,2.696,73.19,-0.2023,0.0057,0.208,986.1949,0.116104,-413.022611,-413.015536,-413.014592,-413.054042,26.888,-1538.444362521,-1547.336165051,-1555.633089049,-1434.678219263 -gdb_125347,Cc1cnc2n1cn[nH]2,3.38438,1.73127,1.1536,2.0442,73.12,-0.2029,0.0016,0.2045,997.1173,0.116045,-413.021947,-413.014836,-413.013891,-413.053365,26.965,-1538.027696545,-1546.896908751,-1555.19320524,-1434.25339567 -gdb_125348,Cc1cnc2n1nn[nH]2,3.36559,1.79016,1.17714,0.2957,70,-0.2207,-0.0322,0.1885,967.7441,0.103723,-429.037752,-429.030834,-429.02989,-429.069081,25.951,-1399.341304946,-1407.4424461361,-1415.146374129,-1301.888529737 -gdb_125349,Cc1cnc2n1nco2,3.3955,1.78965,1.18056,2.3622,68.81,-0.2232,-0.02,0.2031,967.8686,0.103588,-432.887425,-432.880647,-432.879703,-432.918726,25.385,-1465.8848693421,-1474.0744893011,-1481.778417294,-1368.774714047 -gdb_125350,Cc1cnc2n1cno2,3.4335,1.7271,1.1574,4.8556,69.05,-0.2282,-0.0278,0.2004,981.7435,0.103158,-432.871,-432.864235,-432.863291,-432.902209,25.559,-1455.578034017,-1463.775811593,-1471.479739586,-1358.4101478941 -gdb_125351,Cc1cnc2n1nno2,3.40155,1.78841,1.18077,3.3254,66.36,-0.2422,-0.0668,0.1754,952.8362,0.090437,-448.889095,-448.882358,-448.881413,-448.920343,25.016,-1318.328638028,-1325.654805603,-1332.765110082,-1227.562598723 -gdb_125352,Cc1cnnn1C(=O)N,2.6911,1.71526,1.05432,1.2399,68.75,-0.2603,-0.0375,0.2228,1063.8132,0.113559,-450.17464,-450.166408,-450.165464,-450.207749,29.844,-1497.168075519,-1505.333222627,-1513.630146625,-1394.198868691 -gdb_125353,Cc1cnnn1C2CC2,2.87047,1.5011,1.05495,4.772,78.03,-0.244,0.0055,0.2495,1139.7353,0.148741,-398.12028,-398.112054,-398.11111,-398.153823,30.323,-1747.994090472,-1758.829915884,-1768.905827897,-1625.804910483 -gdb_125354,Cc1cnnn1CC#C,2.99722,1.3095,1.03078,4.7115,76.13,-0.2491,-0.0006,0.2485,1152.7522,0.123867,-396.895697,-396.887126,-396.886181,-396.929506,30.811,-1607.408856639,-1616.251085958,-1625.140378452,-1498.7575558161 -gdb_125355,Cc1cnnn1CC#N,3.04073,1.31893,1.03106,3.9523,71.43,-0.264,-0.0188,0.2451,1124.9343,0.113426,-412.999332,-412.991117,-412.990173,-413.032975,28.821,-1523.83658051,-1532.01302278,-1540.3099467781,-1421.4584871601 -gdb_125356,Cc1cnnn1CC=O,3.12607,1.1953,0.93782,3.091,71.64,-0.2577,-0.0514,0.2062,1211.1795,0.123527,-434.075484,-434.066837,-434.065893,-434.110223,29.829,-1583.550964459,-1592.344875585,-1601.234795588,-1475.227223334 -gdb_125357,Cc1cnnn1CCO,3.04933,1.07313,0.85094,3.4896,74.3,-0.2475,0.0018,0.2493,1344.8318,0.148062,-435.265364,-435.256226,-435.255282,-435.300216,32.195,-1702.359753465,-1712.62266316,-1722.698575173,-1580.735959085 -gdb_125358,Cc1c[nH]c2c1cn[nH]2,3.34096,1.59551,1.08709,3.648,76.92,-0.1941,0.0285,0.2227,1060.3638,0.127235,-396.960279,-396.95244,-396.951496,-396.992409,29.415,-1647.9346428771,-1657.2362087841,-1666.126128787,-1538.229754443 -gdb_125359,Cc1c[nH]c2c1cno2,3.39287,1.5933,1.0915,3.687,73.09,-0.2121,0.0024,0.2145,1043.4967,0.11471,-416.815145,-416.807912,-416.806968,-416.846674,27.75,-1569.132690166,-1577.9259737831,-1586.222897781,-1465.7882329561 -gdb_125360,Cc1c[nH]c2c1nn[nH]2,3.3158,1.65844,1.1131,5.6909,73.56,-0.2087,0.0035,0.2122,1026.1007,0.115075,-412.993742,-412.986172,-412.985228,-413.025626,28.397,-1520.3288052,-1528.9099907751,-1537.206914773,-1416.846923519 -gdb_125361,CC1=CNC2=C1N=NO2,2.01333,1.98451,1.00564,4.2638,78.05,-0.1968,-0.066,0.1308,1096.0808,0.100814,-432.897206,-432.888979,-432.888035,-432.930144,29.652,-1472.022534871,-1479.302894289,-1487.006822282,-1375.939611809 -gdb_125362,Cc1c[nH]c2c1[nH]nc2,3.26979,1.63273,1.09637,2.6945,77.9,-0.1965,0.0159,0.2125,1053.4803,0.127827,-396.963816,-396.956247,-396.955303,-396.995593,28.971,-1650.15414221,-1659.6251355471,-1668.51505555,-1540.227743099 -gdb_125363,Cc1c[nH]c2c1[nH]nn2,3.37987,1.63532,1.10967,4.1197,74.18,-0.2128,-0.0068,0.2059,1028.1114,0.115802,-413.000549,-412.993273,-412.992329,-413.032095,27.792,-1524.600258963,-1533.365932184,-1541.662856182,-1420.9062792401 -gdb_125364,Cc1c[nH]c2c1onc2,3.25227,1.66817,1.11019,4.7073,74.48,-0.2149,-0.0101,0.2048,1030.3178,0.1149,-416.815007,-416.807736,-416.806792,-416.846693,27.603,-1569.046093924,-1577.815532199,-1586.112456197,-1465.8001556271 -gdb_125365,Cc1c[nH]c2c1onn2,3.35323,1.66603,1.12075,5.074,71.45,-0.2304,-0.0389,0.1915,1006.86,0.102148,-432.856975,-432.849697,-432.848753,-432.888645,27.32,-1446.777220292,-1454.653085751,-1462.357013744,-1349.898615818 -gdb_125366,Cc1c[nH]c2n1ncn2,3.28815,1.81648,1.17863,4.2482,72.51,-0.2158,0.0188,0.2346,981.361,0.116206,-413.031089,-413.023964,-413.02302,-413.062543,26.97,-1543.764383823,-1552.624810903,-1560.921734901,-1440.012673272 -gdb_125367,Cc1c[nH]c2n1cnn2,3.33871,1.74435,1.15398,6.346,72.59,-0.2081,0.0103,0.2184,995.6512,0.115375,-413.016757,-413.009521,-413.008577,-413.048272,27.46,-1534.770924835,-1543.561698416,-1551.858622414,-1431.057492333 -gdb_125368,Cc1c[nH]c2n1nnn2,3.32896,1.80509,1.179,7.0451,68.9,-0.2336,-0.0098,0.2238,965.2718,0.103408,-429.042918,-429.035904,-429.03496,-429.074296,26.296,-1402.58301644,-1410.623916766,-1418.327844759,-1305.160989172 -gdb_125369,CC1=CNN=C(C)C1=N,2.41766,1.73744,1.02364,3.2347,85.41,-0.1984,-0.0207,0.1777,1153.1219,0.149161,-398.155565,-398.147065,-398.146121,-398.188318,32.568,-1770.135745537,-1780.799633483,-1790.875545496,-1647.450833438 -gdb_125370,Cc1c[nH]nc(c1=O)C,2.4244,1.75699,1.03153,4.5583,79.98,-0.2212,-0.0301,0.1911,1131.5025,0.136597,-418.056302,-418.047718,-418.046774,-418.089467,31.717,-1720.118258165,-1729.840882611,-1739.323798619,-1604.4294439071 -gdb_125371,CC1=CNN=C(N)C1=N,2.43387,1.7761,1.03565,3.3314,82.83,-0.1876,-0.0149,0.1727,1116.8761,0.138625,-414.209534,-414.201258,-414.200314,-414.241955,32.204,-1655.397607414,-1665.312877123,-1674.795793131,-1538.8817362941 -gdb_125372,Cc1c[nH]nc(c1=O)N,2.43416,1.81516,1.04696,3.7742,77.54,-0.1991,-0.0232,0.1759,1091.0256,0.126172,-434.115984,-434.107719,-434.106775,-434.14853,31.462,-1608.965078959,-1617.998698523,-1626.888618526,-1499.265210597 -gdb_125373,CC1=CNN=C(O)C1=N,2.45182,1.78371,1.03907,4.3031,78.22,-0.1941,-0.019,0.1751,1095.0722,0.126223,-434.090582,-434.082496,-434.081552,-434.122933,31.014,-1593.025095341,-1602.171039016,-1611.060959019,-1483.202862724 -gdb_125374,Cc1c[nH]nc1C(=O)N,2.62715,1.58181,0.99331,4.0418,72.63,-0.2415,-0.0121,0.2294,1132.734,0.125683,-434.135619,-434.126792,-434.125847,-434.169669,31.617,-1621.286218174,-1629.9671776801,-1638.856470174,-1512.530123348 -gdb_125375,Cc1c[nH]nc1C2CC2,2.87011,1.32139,0.98024,1.9225,82.96,-0.2185,0.0275,0.246,1237.816,0.161011,-382.088441,-382.079849,-382.078905,-382.122588,31.974,-1876.619002765,-1888.1143401361,-1898.783248154,-1748.4314642451 -gdb_125376,CC1=CNN=C1C1CN1,2.90262,1.34157,0.98719,3.5779,79.17,-0.2182,0.0173,0.2355,1205.1068,0.150105,-398.129618,-398.12123,-398.120285,-398.163383,30.833,-1753.853769514,-1764.5879384681,-1774.663222972,-1631.8038965231 -gdb_125377,CC1=CNN=C1C1CO1,3.08599,1.39096,1.03053,2.8074,74.99,-0.2339,0.0187,0.2526,1138.7039,0.137221,-418.008847,-418.000672,-417.999728,-418.041994,30.148,-1690.33981857,-1700.319094197,-1709.802010205,-1574.63970915 -gdb_125378,Cc1c[nH]nc1CC#C,2.90663,1.25612,0.97832,2.3232,79.56,-0.2329,0.0239,0.2568,1212.2808,0.1359,-380.865701,-380.8568,-380.855856,-380.899785,32.586,-1737.190268019,-1746.714599621,-1756.197515629,-1622.3341582041 -gdb_125379,Cc1c[nH]nc1CC#N,2.94745,1.26623,0.97975,4.8344,74.58,-0.2466,0.0087,0.2553,1182.5819,0.125761,-396.974697,-396.966211,-396.965267,-397.008603,30.36,-1656.982067639,-1665.877635223,-1674.767555226,-1548.391635189 -gdb_125380,Cc1c[nH]nc1CC=O,2.90742,1.2309,0.94737,3.5707,75.53,-0.2355,-0.0224,0.2131,1221.9579,0.135968,-418.04624,-418.037334,-418.03639,-418.081168,31.281,-1713.804262607,-1723.324829155,-1732.807745163,-1599.221746716 -gdb_125381,Cc1c[nH]nc1CCO,2.95745,1.01527,0.80716,2.6063,77.96,-0.2311,0.0257,0.2568,1420.0979,0.160053,-419.231867,-419.222406,-419.221462,-419.267116,33.816,-1829.944255836,-1840.893660377,-1851.562568395,-1702.192208562 -gdb_125382,Cc1c[nH]nc1N2CC2,2.83136,1.48477,1.03461,1.9476,79.32,-0.2061,0.0325,0.2385,1156.1353,0.149156,-398.123574,-398.115124,-398.114179,-398.15724,31.135,-1750.061105118,-1760.756368514,-1770.831653018,-1627.9491087361 -gdb_125383,Cc1c[nH]nc1NC=N,3.01881,1.2711,0.89948,3.4388,80.04,-0.1985,0.0223,0.2208,1258.2374,0.13757,-414.209177,-414.200281,-414.199337,-414.243817,32.008,-1655.173586701,-1664.69980083,-1674.182716838,-1540.050158052 -gdb_125384,Cc1c[nH]nc1NC=O,3.01735,1.38278,1.00674,3.2486,73.45,-0.2254,0.0057,0.231,1138.3967,0.126086,-434.118497,-434.110154,-434.10921,-434.151862,30.305,-1610.542009076,-1619.5266829381,-1628.416602941,-1501.356070585 -gdb_125385,CC1=CNN=C1OC=N,3.21693,1.17092,0.86661,4.2885,75.03,-0.2283,0.0068,0.2351,1284.4795,0.124988,-434.087857,-434.079102,-434.078158,-434.122461,30.627,-1591.315133316,-1600.04127347,-1608.931193473,-1482.906678476 -gdb_125386,Cc1c[nH]nc1OC=O,3.19894,1.16681,0.87092,5.5532,69.6,-0.245,-0.0036,0.2414,1256.5821,0.112693,-453.989718,-453.981196,-453.980252,-454.024,29.576,-1542.00296606,-1549.986763067,-1558.283687065,-1440.130017455 -gdb_125387,Cc1coc2c1cn[nH]2,3.41379,1.60213,1.09781,1.7578,72.32,-0.2127,0.014,0.2267,1039.6288,0.115511,-416.82886,-416.821767,-416.820823,-416.860248,27.29,-1577.7389761011,-1586.6201109781,-1594.917034976,-1474.306040122 -gdb_125388,Cc1coc2c1cno2,3.46744,1.60236,1.10341,3.8773,68.51,-0.2305,-0.0113,0.2192,1022.5256,0.10247,-436.680326,-436.673505,-436.672561,-436.71157,26.05,-1496.8034927901,-1504.966757371,-1512.670685364,-1400.017759648 -gdb_125389,CC1=COC2=C1N=NO2,2.04052,1.98475,1.01245,4.5323,73.42,-0.217,-0.0804,0.1366,1076.2617,0.088493,-452.769347,-452.761497,-452.760553,-452.802005,28.103,-1404.060800135,-1410.689177702,-1417.80010969,-1314.5397386861 -gdb_125390,Cc1coc2c1[nH]nc2,3.33245,1.63662,1.10511,2.9214,73.4,-0.2147,-0.0018,0.2129,1034.0333,0.115774,-416.829951,-416.822907,-416.821963,-416.861323,27.076,-1578.4235884201,-1587.335471238,-1595.632395236,-1474.9806122971 -gdb_125391,Cc1coc2c1onc2,3.31459,1.66941,1.11793,3.063,70.13,-0.2321,-0.028,0.204,1011.8262,0.10262,-436.678887,-436.672063,-436.671119,-436.710218,25.89,-1495.900507339,-1504.061889393,-1511.765817386,-1399.16936748 -gdb_125392,Cc1coc2c1onn2,3.4153,1.66894,1.12894,4.4573,67.34,-0.2474,-0.0571,0.1903,988.5182,0.089633,-452.719885,-452.712939,-452.711994,-452.751296,25.86,-1373.0229499771,-1380.2185956801,-1387.3289001591,-1282.7193848051 -gdb_125393,Cc1coc2n1ncn2,3.34202,1.82473,1.18901,3.8443,68.11,-0.2414,-0.0047,0.2367,962.3866,0.103905,-432.894711,-432.888004,-432.88706,-432.925892,25.258,-1470.456899916,-1478.691073014,-1486.395001007,-1373.271443541 -gdb_125394,Cc1coc2n1cnn2,3.39438,1.7538,1.16475,6.8008,68.05,-0.2378,-0.0106,0.2272,976.2877,0.103246,-432.881033,-432.874303,-432.873359,-432.912161,25.619,-1461.873831814,-1470.093572205,-1477.797500198,-1364.6551174621 -gdb_125395,Cc1coc2n1nnn2,3.38351,1.81302,1.1892,6.5281,64.61,-0.2629,-0.0321,0.2308,946.6408,0.091013,-448.904002,-448.897386,-448.896442,-448.935128,24.636,-1327.682914691,-1335.085010855,-1342.195942843,-1236.840319288 -gdb_125396,CC1=CON=C(C)C1=N,2.42035,1.73847,1.02454,0.1069,80.25,-0.2308,-0.0474,0.1834,1138.5386,0.135841,-418.001143,-417.992808,-417.991864,-418.033874,31.56,-1685.5054892341,-1695.384363421,-1704.867279429,-1569.5443360701 -gdb_125397,Cc1conc(c1=O)C,2.42924,1.75437,1.03156,1.8566,75.15,-0.2466,-0.0598,0.1868,1117.9403,0.123075,-437.899023,-437.890553,-437.889609,-437.932154,30.918,-1633.695208649,-1642.600816377,-1651.49073638,-1524.7226232181 -gdb_125398,CC1=CON=C(N)C1=N,2.43471,1.77856,1.03718,1.1294,77.33,-0.2221,-0.0421,0.1801,1102.1413,0.125417,-434.05493,-434.046856,-434.045912,-434.087323,31.033,-1570.6531444731,-1579.806618256,-1588.696538259,-1460.8572672341 -gdb_125399,Cc1conc(c1=O)N,2.43637,1.81507,1.04728,0.8674,72.38,-0.2317,-0.0527,0.1789,1077.3315,0.112558,-453.958249,-453.950024,-453.94908,-453.990878,30.706,-1522.2558853391,-1530.426052519,-1538.722976517,-1419.345664357 -gdb_125400,Cc1conc(c1=O)O,2.46925,1.78898,1.04403,2.6239,68.11,-0.251,-0.0609,0.19,1063.7233,0.100462,-473.827347,-473.819544,-473.818599,-473.859762,28.923,-1452.384640716,-1459.93106395,-1467.634364434,-1356.077696941 -gdb_125401,Cc1conc1C(=N)N,2.59762,1.57942,0.98952,0.7434,73.46,-0.2423,-0.0304,0.2119,1140.3583,0.125124,-434.078732,-434.070311,-434.069367,-434.111969,31.263,-1585.589113691,-1594.524841851,-1603.414761854,-1476.322854048 -gdb_125402,Cc1conc1C(=O)N,2.63652,1.57313,0.99122,0.9225,68.23,-0.2613,-0.0411,0.2202,1120.0125,0.112691,-453.983153,-453.974638,-453.973694,-454.016828,30.467,-1537.8833694751,-1545.8715590451,-1554.1684830431,-1435.629522907 -gdb_125403,Cc1conc1C2CC2,2.8828,1.31752,0.97941,3.0353,78.83,-0.248,-0.0038,0.2443,1223.7954,0.148089,-401.939917,-401.931571,-401.930627,-401.974108,30.747,-1795.689794544,-1806.4509463851,-1816.526858398,-1674.267430553 -gdb_125404,CC1=CON=C1C1CN1,2.90532,1.34268,0.98769,3.3802,75.07,-0.2422,-0.0134,0.2289,1189.5414,0.13708,-417.979817,-417.971686,-417.970742,-418.013289,29.663,-1672.1232323001,-1682.130118323,-1691.613034331,-1556.627063305 -gdb_125405,CC1=CON=C1C1CO1,3.09572,1.39223,1.03209,2.732,70.8,-0.2573,-0.0138,0.2435,1121.4583,0.124259,-437.858728,-437.850795,-437.849851,-437.89171,28.968,-1608.409733494,-1617.652313555,-1626.542233558,-1499.343649222 -gdb_125406,Cc1conc1CC#C,2.92529,1.25718,0.97824,2.9774,75.46,-0.2546,-0.0083,0.2463,1195.0471,0.122932,-400.716488,-400.707834,-400.70689,-400.750352,31.381,-1655.8287060971,-1664.619479678,-1673.509399681,-1547.5721084351 -gdb_125407,Cc1conc1CC#N,2.98121,1.26627,0.97709,3.4277,70.56,-0.2682,-0.0241,0.2441,1166.2637,0.112711,-416.823475,-416.815222,-416.814278,-416.857129,29.24,-1574.359840136,-1582.513064573,-1590.809988571,-1472.348839551 -gdb_125408,Cc1conc1CC=O,2.91867,1.22935,0.94641,1.884,71.31,-0.2596,-0.0419,0.2177,1206.4785,0.12293,-437.896136,-437.887449,-437.886505,-437.93093,30.161,-1631.8835901661,-1640.653028441,-1649.542948444,-1523.954552202 -gdb_125409,Cc1conc1CCO,2.98421,1.01426,0.80772,1.9522,73.99,-0.2534,-0.0064,0.247,1401.4555,0.146948,-439.083244,-439.073973,-439.073029,-439.118569,32.697,-1748.952924224,-1759.133002731,-1769.208914744,-1627.986131767 -gdb_125410,Cc1conc1N2CC2,2.84084,1.48604,1.03284,2.9373,75.32,-0.2352,0.0026,0.2379,1140.9135,0.136373,-417.975402,-417.967272,-417.966328,-418.008645,29.814,-1669.352780065,-1679.360293597,-1688.843209605,-1553.7129115091 -gdb_125411,Cc1conc1NC=N,3.02324,1.27868,0.90368,5.5062,75.57,-0.2274,-0.0044,0.223,1238.4355,0.124619,-434.060429,-434.05185,-434.050906,-434.094341,30.744,-1574.103816464,-1582.940398202,-1591.830318205,-1465.261125396 -gdb_125412,Cc1conc1NC=O,3.04501,1.27917,0.90586,6.4499,70.56,-0.2507,-0.0193,0.2314,1213.0937,0.112356,-453.962177,-453.953811,-453.952867,-453.996166,29.491,-1524.720740691,-1532.802429102,-1541.0993531,-1422.6639319491 -gdb_125413,CC1=CON=C1OC=N,3.23339,1.16882,0.86433,2.0331,71.04,-0.2613,-0.0204,0.2408,1270.454,0.112028,-453.937402,-453.928922,-453.927978,-453.971883,29.332,-1509.1742052161,-1517.184357601,-1525.481281599,-1407.426130902 -gdb_125414,Cc1conc1OC=O,3.22421,1.16184,0.8664,4.117,65.83,-0.2726,-0.0307,0.2419,1245.022,0.0997,-473.837745,-473.829513,-473.828569,-473.871597,28.364,-1458.909479298,-1466.1867011711,-1473.8906291641,-1363.504265956 -gdb_125415,CC1=NC(=N)C(C)=NN1,3.20299,1.40547,0.98875,4.3479,81.25,-0.2214,-0.0305,0.1909,1181.8839,0.13685,-414.220516,-414.21182,-414.210876,-414.254213,31.828,-1662.288911252,-1671.940627181,-1681.423543189,-1546.573741616 -gdb_125416,CC1=NC(=N)C(C)=NO1,3.21721,1.41943,0.99699,1.6844,76.96,-0.2567,-0.0522,0.2045,1160.8834,0.123505,-434.071664,-434.063158,-434.062214,-434.105098,30.888,-1581.153880079,-1590.036269974,-1598.926189977,-1472.011239709 -gdb_125417,CC1=NC(=N)C(N)=NN1,3.27789,1.43426,1.00455,3.3446,78.78,-0.2021,-0.0143,0.1878,1138.3697,0.126373,-430.281888,-430.273407,-430.272463,-430.315333,31.61,-1552.196222256,-1561.093672367,-1569.98359237,-1442.700294319 -gdb_125418,CC1=NC(=N)C(N)=NO1,3.29733,1.4465,1.01226,0.6133,74.09,-0.2339,-0.0415,0.1924,1118.466,0.112881,-450.131705,-450.123349,-450.122405,-450.164897,30.74,-1470.225976604,-1478.313312596,-1486.610236594,-1367.308853023 -gdb_125419,CC1=NC(=N)NN=C1N,3.05236,1.46772,0.99868,4.824,78.8,-0.2002,-0.0596,0.1406,1139.1936,0.125752,-430.258618,-430.250303,-430.249359,-430.291533,31.619,-1537.594087826,-1546.595704431,-1555.4856244341,-1427.765580119 -gdb_125420,CC1=NC(=N)ON=C1N,3.04591,1.48993,1.00926,5.4813,74.38,-0.2309,-0.0791,0.1518,1116.2176,0.112393,-450.109259,-450.101041,-450.100097,-450.142594,30.685,-1456.14090959,-1464.314841824,-1472.611765822,-1353.313519796 -gdb_125421,Cc1[nH]nc(n1)C(=N)N,4.16547,1.11692,0.88733,4.3506,74.52,-0.2247,-0.011,0.2137,1269.539,0.126309,-430.291316,-430.282678,-430.281734,-430.326437,31.098,-1558.112377108,-1566.911308306,-1575.801228309,-1449.668154255 -gdb_125422,Cc1[nH]nc(n1)C2CC2,5.48702,0.96025,0.87826,2.5765,79.57,-0.2312,0.0163,0.2475,1358.4034,0.149357,-398.158129,-398.149584,-398.14864,-398.193329,30.738,-1771.744678613,-1782.380328654,-1792.456240667,-1650.595281037 -gdb_125423,CC1=NC(=NN1)C1CN1,5.60876,0.97107,0.88435,4.3631,75.79,-0.2276,0.0061,0.2337,1322.3565,0.138409,-414.198174,-414.189851,-414.188906,-414.232819,29.625,-1648.269105174,-1658.15488196,-1667.637170459,-1533.14881407 -gdb_125424,CC1=NC(=NN1)C1CO1,5.7168,0.96042,0.87413,3.9168,72.05,-0.2463,0.0012,0.2475,1316.5769,0.125299,-434.075703,-434.067401,-434.066457,-434.110987,28.941,-1583.68838893,-1592.698790661,-1601.588710664,-1475.70664021 -gdb_125425,Cc1[nH]nc(n1)N2CC2,4.92418,1.06885,0.91941,2.8398,76.26,-0.2136,0.0211,0.2347,1273.1689,0.137636,-414.192806,-414.184443,-414.183499,-414.227457,29.805,-1644.900636862,-1654.761313288,-1664.244229296,-1529.784110812 -gdb_125426,Cc1nc(no1)C(=N)N,4.28911,1.11499,0.89128,4.6783,70.34,-0.2409,-0.04,0.201,1250.9796,0.112961,-450.143536,-450.135063,-450.134119,-450.177466,30.346,-1477.650035583,-1485.663953022,-1493.96087702,-1375.196013644 -gdb_125427,Cc1nc(no1)C(=O)N,4.53451,1.08452,0.87999,3.0294,65.05,-0.2631,-0.0502,0.2129,1245.7211,0.100571,-470.047832,-470.03927,-470.038326,-470.082145,29.582,-1429.8658527421,-1436.935369136,-1444.639297129,-1334.3897308831 -gdb_125428,Cc1nc(no1)C2CC2,5.64567,0.96162,0.88324,1.2875,75.75,-0.2586,-0.0162,0.2424,1338.3997,0.136283,-418.013504,-418.005166,-418.004222,-418.0482,29.728,-1693.262127983,-1703.139119643,-1712.622035651,-1578.534030004 -gdb_125429,CC1=NC(=NO1)C1CN1,5.73665,0.97461,0.89013,2.6154,72.08,-0.2481,-0.0259,0.2222,1301.4575,0.125287,-434.052263,-434.044179,-434.043234,-434.086054,28.64,-1568.97957797,-1578.126776663,-1587.016069157,-1460.060958313 -gdb_125430,CC1=NC(=NO1)C1CO1,5.9157,0.96067,0.87947,2.9322,68.28,-0.2714,-0.0295,0.2419,1296.3023,0.112089,-453.928812,-453.920709,-453.919765,-453.963304,28.004,-1503.783902906,-1512.030626184,-1520.327550182,-1402.042731191 -gdb_125431,Cc1nc(no1)N2CC2,5.12318,1.0637,0.92207,1.8691,72.67,-0.2396,-0.0106,0.229,1256.6664,0.12472,-434.048633,-434.040566,-434.039622,-434.082224,28.721,-1566.7017203,-1575.859586646,-1584.749506649,-1457.657598843 -gdb_125432,Cc1c(=O)nc(on1)C,3.24972,1.42211,1.00143,2.583,71.31,-0.2551,-0.0682,0.1869,1140.7193,0.110846,-453.964386,-453.955897,-453.954952,-453.998075,30.13,-1526.1069080721,-1534.111412876,-1542.407709365,-1423.86184663 -gdb_125433,Cc1nc(=O)c(no1)N,3.33056,1.45091,1.01735,2.0556,68.55,-0.2488,-0.0582,0.1907,1097.7331,0.100228,-470.024901,-470.016537,-470.015593,-470.058502,29.981,-1415.476443863,-1422.670207039,-1430.3741350321,-1319.553535596 -gdb_125434,Cc1c(n[nH]c(=O)n1)N,3.08596,1.46677,1.00171,5.7391,72.62,-0.2226,-0.0692,0.1533,1115.2857,0.11403,-450.168597,-450.160587,-450.159643,-450.201096,30.232,-1493.376038632,-1501.680492738,-1509.9774167361,-1390.024051314 -gdb_125435,Cc1c(noc(=O)n1)N,3.07378,1.48759,1.01004,7.1083,68.12,-0.2526,-0.0914,0.1612,1095.3108,0.10025,-470.011873,-470.003835,-470.002891,-470.044821,29.688,-1407.301256611,-1414.699587721,-1422.403515714,-1310.968584967 -gdb_125436,Cc1[nH]nc(n1)CC#C,3.91907,0.98408,0.86264,3.3049,76.34,-0.2525,0.0093,0.2619,1347.7095,0.12417,-396.933323,-396.924401,-396.923457,-396.969099,31.377,-1631.019510273,-1639.641483933,-1648.531403936,-1523.6025196531 -gdb_125437,Cc1nc(no1)CC#C,4.01137,0.99284,0.86488,1.7599,72.61,-0.2692,-0.0218,0.2474,1324.7679,0.111138,-416.787965,-416.779331,-416.778387,-416.822436,30.344,-1552.076995546,-1559.9911390541,-1568.288063052,-1450.578669814 -gdb_125438,Cc1nc(no1)CC#N,4.08176,0.99108,0.86266,4.0762,67.76,-0.2996,-0.0375,0.2621,1298.4693,0.100861,-432.894383,-432.88613,-432.885186,-432.928702,28.232,-1470.251076964,-1477.515121148,-1485.219049141,-1375.034743831 -gdb_125439,Cc1[nH]nc(n1)CC=O,4.49131,0.87464,0.78469,5.2537,72.11,-0.2414,-0.019,0.2223,1430.5766,0.124046,-434.114334,-434.105404,-434.10446,-434.150801,30.21,-1607.929689109,-1616.5460151881,-1625.435935191,-1500.690283536 -gdb_125440,Cc1nc(no1)CC=O,4.65294,0.87307,0.78327,3.7618,68.44,-0.2585,-0.036,0.2224,1414.1785,0.110922,-453.968145,-453.959475,-453.958531,-454.003287,29.273,-1528.4657144031,-1536.356640078,-1544.653564076,-1427.132423538 -gdb_125441,Cc1[nH]nc(n1)CCO,4.57538,0.80197,0.71921,3.7873,74.77,-0.2449,0.012,0.2569,1569.3213,0.148392,-435.301537,-435.292092,-435.291148,-435.338219,32.61,-1725.058636522,-1735.1289009541,-1745.204812967,-1604.583183612 -gdb_125442,Cc1nc(no1)CCO,4.73717,0.80177,0.72085,2.9064,71.11,-0.2675,-0.019,0.2485,1548.9501,0.135354,-455.156729,-455.147572,-455.146628,-455.192022,31.626,-1646.461251745,-1655.8236860251,-1665.306602033,-1531.851752967 -gdb_125443,Cc1nc(nn1C=O)N,2.5499,1.48482,0.94457,3.5228,72.87,-0.2289,-0.0472,0.1817,1174.0269,0.113536,-450.179439,-450.171124,-450.17018,-450.212409,30.203,-1500.17949121,-1508.292555071,-1516.589479069,-1397.123060631 -gdb_125444,CC1=NC(N)=NNC1=N,3.06792,1.46726,0.99955,1.9782,78.67,-0.1956,-0.0549,0.1407,1138.3102,0.126011,-430.268422,-430.260148,-430.259204,-430.301038,31.661,-1543.746186062,-1552.773530536,-1561.663450539,-1433.730053164 -gdb_125445,Cc1c(=O)[nH]nc(n1)N,3.08169,1.47146,1.00286,2.8619,73.05,-0.2143,-0.0653,0.149,1117.0309,0.114073,-450.174066,-450.16599,-450.165046,-450.206581,30.406,-1496.807885353,-1505.070923865,-1513.367847863,-1393.4659381791 -gdb_125446,CC1=NC(N)=NOC1=N,3.02825,1.49824,1.00982,2.5437,74.03,-0.226,-0.0753,0.1507,1116.1841,0.11256,-450.118284,-450.110041,-450.109097,-450.151155,30.817,-1461.804178315,-1469.962422824,-1478.2593468221,-1358.685624345 -gdb_125447,Cc1c(=O)onc(n1)N,3.06525,1.49659,1.01302,4.4188,68.49,-0.2426,-0.0888,0.1538,1096.2058,0.100301,-470.016831,-470.008731,-470.007787,-470.049545,29.906,-1410.412446233,-1417.771871785,-1425.475799778,-1313.932937483 -gdb_125448,Cc1[nH]nc(n1)N=CN,6.86456,0.82883,0.74888,2.5519,79.46,-0.2061,0.0047,0.2109,1482.9304,0.125772,-430.291404,-430.282505,-430.281561,-430.326385,31.304,-1558.1675979,-1566.802749249,-1575.692669252,-1449.635523787 -gdb_125449,Cc1nc(no1)N=CN,7.06866,0.83092,0.75559,2.5854,74.91,-0.2303,-0.0164,0.2139,1458.4684,0.112701,-450.148323,-450.139597,-450.138653,-450.182433,30.377,-1480.653921166,-1488.509078828,-1496.806002826,-1378.312850847 -gdb_125450,Cc1[nH]nc(n1)NC=N,5.79747,0.94596,0.81739,2.5052,76.27,-0.2109,0.0147,0.2256,1366.8287,0.126313,-430.282866,-430.274174,-430.27323,-430.3178,30.474,-1552.809926058,-1561.57497177,-1570.464891773,-1444.248359022 -gdb_125451,Cc1nc(no1)NC=N,5.89429,0.95665,0.8273,3.5512,72.2,-0.2361,-0.0156,0.2205,1338.7181,0.113178,-450.138217,-450.129788,-450.128844,-450.172254,29.467,-1474.312315212,-1482.353843047,-1490.650767045,-1371.925436736 -gdb_125452,Cc1[nH]nc(n1)NC=O,5.86158,0.94727,0.81963,4.4872,71.18,-0.232,0.0003,0.2323,1338.2622,0.114043,-450.185327,-450.176857,-450.175912,-450.220316,29.218,-1503.874264202,-1511.890064168,-1520.186360657,-1402.084774294 -gdb_125453,Cc1nc(no1)NC=O,5.96595,0.95761,0.82942,4.7836,67.16,-0.2596,-0.0297,0.2299,1311.0458,0.100858,-470.039007,-470.030786,-470.029842,-470.073016,28.263,-1424.3280858171,-1431.61158278,-1439.315510773,-1328.661201222 -gdb_125454,Cc1nc(nn1C=O)O,2.56977,1.48325,0.94599,5.0318,67.62,-0.2536,-0.0572,0.1964,1151.1869,0.101266,-470.054406,-470.046405,-470.045461,-470.087212,28.677,-1433.991096908,-1441.412645851,-1449.116573844,-1337.569318986 -gdb_125455,CC1=NC(O)=NNC1=N,3.0968,1.46703,1.00151,2.3105,73.65,-0.2114,-0.0639,0.1475,1115.4663,0.113777,-450.145632,-450.137705,-450.136761,-450.178066,30.065,-1478.965294447,-1487.3218318,-1495.618755798,-1375.572519044 -gdb_125456,Cc1c(=O)[nH]nc(n1)O,3.10939,1.47145,1.0049,1.6113,68.2,-0.2341,-0.0749,0.1592,1094.3135,0.101859,-470.050872,-470.043157,-470.042213,-470.083194,28.763,-1431.773480102,-1439.374496619,-1447.078424612,-1335.047987824 -gdb_125457,CC1=NC(O)=NOC1=N,3.05831,1.49799,1.01168,0.3729,69.38,-0.2451,-0.0855,0.1595,1093.7777,0.100403,-469.994593,-469.986743,-469.985799,-470.027234,29.095,-1396.457901091,-1403.974203893,-1411.678131886,-1299.932584184 -gdb_125458,Cc1c(=O)onc(n1)O,3.09313,1.49683,1.01494,2.2769,64.01,-0.2664,-0.0996,0.1668,1073.9102,0.088175,-489.892754,-489.885062,-489.884117,-489.925221,28.144,-1344.8239505351,-1351.550847015,-1358.661151494,-1254.927011195 -gdb_125459,CC1=NC(OC=N)=NN1,6.98845,0.86551,0.77638,5.7367,71.48,-0.2445,-0.0025,0.242,1414.7156,0.113461,-450.155326,-450.14679,-450.145846,-450.19016,29.219,-1485.048366693,-1493.022751065,-1501.319675063,-1383.16161289 -gdb_125460,CC1=NC(OC=N)=NO1,7.25231,0.86697,0.77972,3.0385,67.85,-0.2716,-0.0327,0.2388,1394.2771,0.100261,-470.008516,-470.000162,-469.999218,-470.043142,28.195,-1405.194708898,-1412.394747164,-1420.098675157,-1309.914997356 -gdb_125461,Cc1[nH]nc(n1)OC=O,6.86764,0.86111,0.77826,6.6284,66.09,-0.2624,-0.0124,0.2499,1386.8882,0.101142,-470.056637,-470.04833,-470.047386,-470.09108,28.208,-1435.3910694871,-1442.620600676,-1450.324528669,-1339.996523798 -gdb_125462,Cc1nc(no1)OC=O,7.17647,0.86128,0.78018,4.4358,62.6,-0.2905,-0.0425,0.248,1368.203,0.087888,-489.908492,-489.900363,-489.899419,-489.942624,27.251,-1354.6996871771,-1361.152362224,-1368.2632942121,-1265.847550322 -gdb_125463,Cc1[nH]c2cn[nH]c2n1,5.41265,1.28165,1.04301,3.3928,74.77,-0.2102,0.0035,0.2137,1089.8371,0.11644,-413.027186,-413.019915,-413.018971,-413.05905,27.431,-1541.315216196,-1550.0840269621,-1558.38095096,-1437.820784335 -gdb_125464,Cc1[nH]c2c(n1)[nH]nn2,5.4798,1.30783,1.06284,3.7221,70.99,-0.2253,-0.0179,0.2074,1057.223,0.104248,-429.060777,-429.053741,-429.052797,-429.092444,26.35,-1413.789699671,-1421.816794799,-1429.520722792,-1316.549022504 -gdb_125465,Cc1[nH]c2c(n1)cn[nH]2,5.40323,1.27613,1.03901,5.1884,74.31,-0.2086,0.016,0.2247,1093.4252,0.115847,-413.019416,-413.011948,-413.011004,-413.051273,27.927,-1536.439471266,-1545.084662759,-1553.381586757,-1432.940646842 -gdb_125466,Cc1[nH]c2c(n1)nn[nH]2,5.46034,1.30416,1.05969,7.5063,70.85,-0.2227,-0.0077,0.2149,1060.2931,0.103522,-429.052463,-429.045237,-429.044293,-429.084138,26.956,-1408.572589845,-1416.480458263,-1424.184386256,-1311.33693275 -gdb_125467,Cc1nc2c(o1)cn[nH]2,5.48348,1.30896,1.0637,1.8244,70.7,-0.2266,-0.0155,0.2111,1060.0776,0.104039,-432.894633,-432.887726,-432.886782,-432.926121,25.879,-1470.407954214,-1478.516625512,-1486.220553505,-1373.415143102 -gdb_125468,Cc1nc2c(o1)cno2,5.50312,1.3208,1.07226,4.0832,67.25,-0.2445,-0.0408,0.2036,1039.6634,0.090753,-452.741657,-452.73494,-452.733996,-452.773139,24.783,-1386.685075925,-1394.024421189,-1401.135353177,-1296.426063892 -gdb_125469,Cc1nc2c(o1)nno2,5.42535,1.35082,1.08886,4.3621,64.68,-0.2567,-0.0688,0.1879,1010.4785,0.077386,-468.779937,-468.772933,-468.771988,-468.811698,25.047,-1262.1019491011,-1268.372019029,-1274.8893275031,-1178.395386046 -gdb_125470,Cc1nc2cnoc2o1,5.4694,1.32169,1.07157,2.9044,66.46,-0.2429,-0.0221,0.2208,1040.7689,0.090501,-452.73928,-452.73256,-452.731616,-452.770565,25.044,-1385.1934870321,-1392.530949769,-1399.641881757,-1294.810855726 -gdb_125471,CC1=NC2=C(ON=N2)O1,3.20784,1.34998,0.95577,2.8863,72.14,-0.2346,-0.0892,0.1454,1124.2571,0.076825,-468.836539,-468.828896,-468.827952,-468.869076,26.951,-1297.6202135191,-1303.489305196,-1310.007241179,-1214.400597448 -gdb_125472,Cc1[nH]c2c(n1)c[nH]n2,5.33603,1.29871,1.05134,1.1761,75.15,-0.2095,0.0024,0.2118,1083.7692,0.116241,-413.026271,-413.019063,-413.018119,-413.057809,27.614,-1540.741045461,-1549.549389294,-1557.846313292,-1437.0420456661 -gdb_125473,Cc1[nH]c2c(n1)con2,5.37162,1.29438,1.04987,3.5667,71.14,-0.2285,-0.0274,0.2011,1068.437,0.10308,-432.874404,-432.867458,-432.866514,-432.905781,26.435,-1457.7140746531,-1465.7982731,-1473.502201093,-1360.651610042 -gdb_125474,Cc1nc2conc2o1,5.43361,1.32699,1.07364,2.8693,67,-0.2504,-0.0419,0.2085,1037.1713,0.090708,-452.74266,-452.736064,-452.73512,-452.77378,24.878,-1387.314467452,-1394.729741305,-1401.840673293,-1296.828297161 -gdb_125475,Cc1[nH]c2c[nH]nc2n1,5.33411,1.30035,1.05234,5.1602,75.2,-0.213,0.001,0.214,1083.2755,0.116057,-413.024045,-413.016746,-413.015802,-413.05575,27.762,-1539.344210427,-1548.095450941,-1556.392374939,-1435.750004635 -gdb_125476,Cc1[nH]c2c(n1)n[nH]n2,5.42287,1.32774,1.07374,3.6437,70.82,-0.2345,-0.0214,0.2131,1049.5673,0.104578,-429.064753,-429.057712,-429.056768,-429.096254,26.408,-1416.284675455,-1424.308633038,-1432.012561031,-1318.939831794 -gdb_125477,Cc1[nH]c2conc2n1,5.3759,1.29671,1.05157,6.6119,71.01,-0.2308,-0.0297,0.201,1067.3267,0.102896,-432.871496,-432.864428,-432.863484,-432.90312,26.596,-1455.889278481,-1463.89692083,-1471.6008488231,-1358.981808593 -gdb_125478,Cc1nc2c(o1)con2,5.43824,1.32445,1.07216,4.4192,66.77,-0.2567,-0.0452,0.2115,1038.0489,0.090658,-452.739862,-452.733232,-452.732288,-452.771098,24.901,-1385.55869727,-1392.952635817,-1400.063567805,-1295.145318023 -gdb_125479,Cc1nc2c(o1)non2,5.43269,1.35719,1.09329,4.7847,63.18,-0.2906,-0.0744,0.2162,1007.0762,0.078294,-468.763045,-468.756536,-468.755592,-468.794176,24.162,-1251.502067073,-1258.082753956,-1264.600689939,-1167.400173348 -gdb_125480,Cc1ncc(nn1)C=O,5.38602,1.05348,0.88595,4.0857,74.28,-0.247,-0.0997,0.1473,1236.8584,0.100051,-432.885593,-432.877572,-432.876628,-432.919289,27.775,-1464.735272854,-1472.144899126,-1479.848827119,-1369.128001614 -gdb_125481,Cc1ncc(nn1)CO,5.0041,1.02518,0.85995,2.4238,74.62,-0.2276,-0.0643,0.1633,1306.9062,0.123751,-434.077936,-434.069193,-434.068249,-434.11265,30.484,-1585.0896165271,-1593.823286789,-1602.713206792,-1476.750187677 -gdb_125482,Cc1ncc(nn1)C#C,5.98424,1.04959,0.89792,2.2494,82.84,-0.2368,-0.0777,0.1591,1234.2596,0.100023,-395.712983,-395.704988,-395.704044,-395.74596,28.953,-1493.096797127,-1500.523366142,-1508.227294135,-1397.2943705881 -gdb_125483,Cc1ncc(nn1)C#N,5.96566,1.05311,0.90007,4.2435,75.54,-0.2599,-0.1012,0.1588,1205.2402,0.08957,-411.813525,-411.805867,-411.804923,-411.846379,26.947,-1407.583635661,-1414.332494956,-1421.443426944,-1318.081399482 -gdb_125484,Cc1ncnn1C(=O)N,2.76275,1.70632,1.06168,2.1422,68.23,-0.27,-0.0289,0.241,1057.329,0.114206,-450.203987,-450.19578,-450.194836,-450.23705,29.588,-1515.583582142,-1523.764416975,-1532.061340973,-1412.5855099 -gdb_125485,Cc1ncnn1C2CC2,3.05733,1.4004,1.04687,3.2351,78.62,-0.2429,0.0115,0.2544,1159.4911,0.149491,-398.148527,-398.14036,-398.139416,-398.182116,30.052,-1765.719337195,-1776.592185638,-1786.668097651,-1643.55902262 -gdb_125486,Cc1ncnn1CC#C,2.98912,1.31673,1.04478,3.1368,75.34,-0.2535,0.0068,0.2603,1146.1317,0.124455,-396.923102,-396.914513,-396.913569,-396.957198,30.585,-1624.605740784,-1633.436674941,-1642.326594944,-1516.134535044 -gdb_125487,Cc1ncnn1CC#N,3.01885,1.32419,1.0442,3.108,70.61,-0.2698,-0.012,0.2578,1120.1117,0.11399,-413.026892,-413.018644,-413.0177,-413.06096,28.602,-1541.13072855,-1549.286463023,-1557.583387021,-1439.019326525 -gdb_125488,Cc1ncnn1CC=O,3.09977,1.17158,0.92331,1.5556,71.04,-0.2574,-0.0471,0.2102,1230.6162,0.124099,-434.103283,-434.094585,-434.093641,-434.138838,29.632,-1600.99508715,-1609.756995317,-1618.64691532,-1493.183393369 -gdb_125489,Cc1ncnn1CCO,3.13863,1.05871,0.84371,2.3001,73.76,-0.2509,0.0099,0.2609,1352.5212,0.148706,-435.293332,-435.284203,-435.283259,-435.328416,31.937,-1719.909925177,-1730.178482453,-1740.254394466,-1598.431712885 -gdb_125490,Cc1ccn(n1)C(=O)N,4.04031,1.16273,0.90798,2.275,74.25,-0.2529,-0.0153,0.2376,1236.8548,0.125253,-434.142924,-434.13432,-434.133376,-434.176636,31.035,-1625.870171419,-1634.691065432,-1643.580985435,-1516.901978551 -gdb_125491,Cc1ccn(n1)C2CC2,5.10724,0.97878,0.8841,1.9676,84.46,-0.2206,0.0273,0.2479,1365.3999,0.160228,-382.081972,-382.073431,-382.072486,-382.116971,31.622,-1872.559647044,-1884.0869873741,-1894.755267883,-1744.906746192 -gdb_125492,Cc1ncn(n1)C(=O)N,4.26514,1.15739,0.91551,2.9101,69.29,-0.2694,-0.0293,0.24,1212.7943,0.113875,-450.204178,-450.195802,-450.194858,-450.237621,29.807,-1515.703436361,-1523.778222173,-1532.075146171,-1412.943817539 -gdb_125493,Cc1ncn(n1)C2CC2,4.72076,1.05252,0.90971,2.7945,78.48,-0.2472,0.0136,0.2608,1304.4508,0.14925,-398.148301,-398.140041,-398.139097,-398.182083,30.161,-1765.577520161,-1776.392010267,-1786.46792228,-1643.538314823 -gdb_125494,CC1=NN(C=O)C(=N)N1,2.61222,1.4649,0.9441,6.8921,72.95,-0.2214,-0.0237,0.1977,1179.7412,0.112924,-450.166446,-450.158084,-450.15714,-450.199536,30.222,-1492.026266773,-1500.109837711,-1508.406761709,-1389.045137274 -gdb_125495,CC1=NN(C=O)C(=N)O1,2.69836,1.46386,0.95466,4.7086,69.01,-0.2439,-0.0345,0.2094,1155.6079,0.100551,-470.042474,-470.034468,-470.033524,-470.075351,28.619,-1426.5036595201,-1433.922070918,-1441.625998911,-1330.126434737 -gdb_125496,Cc1[nH]c(=O)n(n1)C=O,2.63842,1.46224,0.94639,5.6357,67.44,-0.2482,-0.0344,0.2138,1160.2117,0.101318,-470.07618,-470.068161,-470.067217,-470.109014,28.674,-1447.6544778741,-1455.064731655,-1462.768659648,-1351.250270204 -gdb_125497,Cc1nn(c(=O)o1)C=O,2.73566,1.46182,0.95841,3.4989,63.59,-0.2712,-0.0469,0.2243,1135.6053,0.088667,-489.948295,-489.940509,-489.939565,-489.981024,27.369,-1379.676427904,-1386.344338538,-1393.4552705261,-1289.943895922 -gdb_125498,Cc1cc(n(n1)C=O)C,2.40403,1.46098,0.91912,4.7839,80.31,-0.2529,-0.0417,0.2112,1249.0657,0.135622,-418.060953,-418.052192,-418.051248,-418.094482,31.536,-1723.036802524,-1732.648357877,-1742.131273885,-1607.5764015421 -gdb_125499,Cc1nc(n(n1)C=O)C,2.50106,1.46709,0.93544,3.3233,75.11,-0.2694,-0.0558,0.2136,1215.3371,0.123939,-434.125443,-434.116764,-434.11582,-434.159075,30.502,-1614.90068659,-1623.674517428,-1632.564437431,-1505.882293002 -gdb_125500,Cc1cc(n(n1)C=O)N,2.47202,1.46483,0.92706,5.6466,76.88,-0.2265,-0.0344,0.1921,1215.5132,0.124715,-434.10753,-434.098917,-434.097973,-434.14081,31.363,-1603.660117873,-1612.475364305,-1621.365284308,-1494.420841117 -gdb_125501,Cc1nc(n(n1)C=O)N,2.57443,1.47339,0.94381,4.3138,71.93,-0.2441,-0.045,0.1992,1181.7405,0.113269,-450.177646,-450.169229,-450.168285,-450.21079,30.257,-1499.054367573,-1507.103425516,-1515.400349514,-1396.10712356 -gdb_125502,Cc1nc(n(n1)C=O)O,2.63481,1.46727,0.94798,3.9703,67.39,-0.2605,-0.0464,0.2141,1159.9612,0.101126,-470.057119,-470.049067,-470.048123,-470.089985,28.764,-1435.693528825,-1443.083074809,-1450.787002802,-1339.309401443 -gdb_125503,Cc1c(cn(n1)C=O)N,3.53442,1.15284,0.87492,5.5516,78.62,-0.2153,-0.0347,0.1806,1268.3755,0.124624,-434.105273,-434.096643,-434.095699,-434.138502,31.499,-1602.24383006,-1611.048408839,-1619.938328842,-1492.972550345 -gdb_125504,Cc1c(nn(n1)C=O)C,3.41193,1.18715,0.89043,4.2888,77.06,-0.2688,-0.0564,0.2124,1266.2708,0.123725,-434.105695,-434.096969,-434.096025,-434.139515,30.516,-1602.508638858,-1611.252976773,-1620.142896776,-1493.608216962 -gdb_125505,Cc1c(nn(n1)C=O)N,3.52964,1.19399,0.89798,5.0844,75.31,-0.2344,-0.0481,0.1862,1230.6313,0.113237,-450.156351,-450.147982,-450.147037,-450.18943,30.224,-1485.691563418,-1493.770741793,-1502.067038282,-1382.70353132 -gdb_125506,Cc1c(nn(n1)C=O)O,3.56065,1.19655,0.90058,3.3177,70.42,-0.2554,-0.056,0.1994,1208.1872,0.100968,-470.03422,-470.02615,-470.025206,-470.067217,28.777,-1421.324200234,-1428.702451056,-1436.406379049,-1325.022276531 -gdb_125507,Cc1ccn(n1)CC#C,5.63222,0.90791,0.80714,1.6962,81.82,-0.2334,0.0238,0.2572,1406.3195,0.13553,-380.859765,-380.850879,-380.849935,-380.894461,31.976,-1733.465374595,-1742.999118832,-1752.48203484,-1618.993300288 -gdb_125508,Cc1ncn(n1)CC#C,6.15871,0.92024,0.80863,2.6097,76.93,-0.252,0.0124,0.2645,1375.7952,0.124183,-396.923844,-396.915083,-396.914139,-396.959189,30.719,-1625.071352462,-1633.794355071,-1642.684275074,-1517.383905463 -gdb_125509,Cc1cnn(n1)CC#C,3.99035,0.99281,0.90753,0.4057,77.47,-0.2518,-0.0031,0.2488,1316.9321,0.124091,-396.902235,-396.893489,-396.892545,-396.937222,30.739,-1611.511510481,-1620.243925725,-1629.133845728,-1503.59941526 -gdb_125510,Cc1nnn(n1)CC#C,4.09128,1.01412,0.90106,2.3146,73.28,-0.2805,-0.0237,0.2568,1291.8895,0.111952,-412.943548,-412.934929,-412.933985,-412.978453,29.809,-1488.831618454,-1496.754547088,-1505.051471086,-1387.245441462 -gdb_125511,Cc1ccn(n1)CC#N,4.16886,0.95206,0.88609,3.541,76.78,-0.2518,0.0001,0.2519,1330.8485,0.125155,-396.964286,-396.955762,-396.954818,-396.999176,29.984,-1650.44907144,-1659.320793682,-1668.210713685,-1542.476107846 -gdb_125512,Cc1ncn(n1)CC#N,4.10052,0.98513,0.89786,3.3026,72.02,-0.2698,-0.0127,0.2571,1292.8597,0.113826,-413.026506,-413.018192,-413.017248,-413.060893,28.735,-1540.888510076,-1549.002828955,-1557.299752953,-1438.977283422 -gdb_125513,Cc1cnn(n1)CC#N,4.02508,0.99701,0.90937,3.7187,72.69,-0.2684,-0.0214,0.247,1287.0492,0.113695,-413.006679,-412.998294,-412.99735,-413.041472,28.73,-1528.446889133,-1536.516654873,-1544.813578871,-1426.790431133 -gdb_125514,Cc1nnn(n1)CC#N,4.14467,1.0152,0.90066,3.004,68.63,-0.297,-0.0424,0.2546,1264.4818,0.101485,-429.046174,-429.037921,-429.036977,-429.080786,27.848,-1404.626185744,-1411.889602419,-1419.593530412,-1309.233522582 -gdb_125515,Cc1ccn(n1)CC=O,4.38812,0.88382,0.79485,2.3128,77.04,-0.2378,-0.0365,0.2013,1434.7884,0.135179,-418.040545,-418.031586,-418.030641,-418.076244,31.041,-1710.230598852,-1719.717907423,-1729.200195922,-1596.1318924 -gdb_125516,Cc1ncn(n1)CC=O,4.3918,0.90834,0.79423,1.4384,72.29,-0.2566,-0.0442,0.2124,1403.1994,0.123864,-434.103876,-434.095115,-434.094171,-434.139395,29.778,-1601.367199987,-1610.0895750871,-1618.97949509,-1493.532915882 -gdb_125517,Cc1cnn(n1)CC=O,4.31154,0.91368,0.80234,2.5554,73.08,-0.2522,-0.0395,0.2127,1401.2764,0.123625,-434.083752,-434.07487,-434.073926,-434.12011,29.801,-1588.739208871,-1597.385655382,-1606.275575385,-1481.431404817 -gdb_125518,Cc1nnn(n1)CC=O,4.58887,0.91244,0.80417,1.2303,68.98,-0.2738,-0.0505,0.2232,1377.7901,0.111534,-450.12447,-450.115767,-450.114823,-450.160184,28.887,-1465.685948989,-1473.555539358,-1481.852463356,-1364.351403106 -gdb_125519,Cc1ccn(n1)CCO,4.22004,0.83624,0.74079,0.802,79.57,-0.2303,0.0262,0.2565,1549.8303,0.15978,-419.22966,-419.220275,-419.219331,-419.264995,33.338,-1828.559343473,-1839.5564386981,-1850.225346716,-1700.861261973 -gdb_125520,Cc1ncn(n1)CCO,4.53498,0.83051,0.74239,1.9482,74.91,-0.2493,0.0127,0.262,1527.066,0.148486,-435.294015,-435.28482,-435.283876,-435.329182,32.074,-1720.338513824,-1730.5656555061,-1740.641567519,-1598.912384779 -gdb_125521,Cc1cnn(n1)CCO,4.7088,0.82607,0.75158,1.5901,75.61,-0.2465,0.0031,0.2495,1525.9532,0.148087,-435.272907,-435.263508,-435.262564,-435.308929,32.172,-1707.093053852,-1717.192183698,-1727.268095711,-1586.203445002 -gdb_125522,Cc1nnn(n1)CCO,4.87901,0.83362,0.75385,2.9362,71.43,-0.2755,-0.0183,0.2572,1498.1378,0.135909,-451.314982,-451.305679,-451.304735,-451.351145,31.273,-1584.891323683,-1594.16151414,-1603.644430148,-1470.467567569 -gdb_125523,Cc1cnn(n1)C(=O)N,4.28589,1.15429,0.91454,3.6797,70.68,-0.2677,-0.036,0.2317,1221.4525,0.113279,-450.176165,-450.167587,-450.166643,-450.210318,30.048,-1498.125026744,-1506.073055738,-1514.369979736,-1395.810939312 -gdb_125524,Cc1cnn(n1)C2CC2,5.39821,1.00062,0.91017,0.215,80.92,-0.2339,0.0041,0.238,1322.1463,0.149013,-398.12845,-398.120127,-398.119183,-398.162706,30.23,-1753.120839002,-1763.895796041,-1773.971708054,-1631.37907293 -gdb_125525,Cc1nnn(n1)C(=O)N,4.51332,1.1507,0.92217,1.7986,66.05,-0.2873,-0.0575,0.2299,1197.9294,0.101131,-466.214465,-466.206057,-466.205113,-466.248442,29.155,-1373.5544501,-1380.719975371,-1388.423903364,-1277.507295051 -gdb_125526,Cc1nnn(n1)C2CC2,5.68483,1.00624,0.92259,2.509,76.41,-0.2612,-0.0175,0.2437,1293.1409,0.136768,-414.170022,-414.161722,-414.160778,-414.205367,29.334,-1630.603471806,-1640.503681299,-1649.986597307,-1515.922437002 -gdb_125527,CC1=NN2C3CC3C2=C1,4.98854,1.27444,1.1529,2.4792,80.12,-0.2286,0.0039,0.2325,1091.29,0.137786,-380.828898,-380.821688,-380.820744,-380.860572,28.115,-1714.096054292,-1724.681503613,-1734.164419621,-1597.727647787 -gdb_125528,CC1=NN2C3CC3C2=N1,5.06527,1.319,1.19871,2.8399,74.91,-0.245,-0.0118,0.2332,1047.312,0.126248,-396.889684,-396.882658,-396.881714,-396.92119,26.989,-1603.635645022,-1613.447375746,-1622.337295749,-1493.539190972 -gdb_125529,Cc1cc2n(n1)C=CC2,5.03141,1.2717,1.02803,2.2926,83.6,-0.2094,-0.0105,0.1989,1146.1205,0.138289,-380.909256,-380.901864,-380.90092,-380.941204,28.498,-1764.521422514,-1774.992665197,-1784.475581205,-1648.3249534751 -gdb_125530,Cc1nc2n(n1)C=CC2,5.14353,1.31194,1.059,2.6848,78.03,-0.2266,-0.0233,0.2032,1104.7875,0.126778,-396.9716,-396.964401,-396.963457,-397.003333,27.375,-1655.038672266,-1664.741843933,-1673.631763936,-1545.084662759 -gdb_125531,Cc1[nH]c2nccn2n1,5.36918,1.34402,1.08221,3.593,74,-0.2072,0.0099,0.2171,1063.4009,0.115854,-413.026669,-413.019583,-413.018639,-413.058083,27.104,-1540.990794043,-1549.875693974,-1558.172617972,-1437.213983132 -gdb_125532,Cc1nn2ccnc2o1,5.44239,1.37562,1.10564,2.8776,69.9,-0.227,-0.0128,0.2142,1033.4521,0.103377,-432.894133,-432.88737,-432.886426,-432.925351,25.556,-1470.094199714,-1478.293232308,-1485.997160301,-1372.931961172 -gdb_125533,Cc1nc2[nH]ccn2n1,5.3698,1.34806,1.08479,3.7231,73.65,-0.2183,0.0174,0.2358,1062.1642,0.115835,-413.032112,-413.024962,-413.024018,-413.063681,27.194,-1544.40632553,-1553.251064885,-1561.547988883,-1440.726778514 -gdb_125534,Cc1nc2n(n1)cco2,5.4428,1.36265,1.09722,2.8015,69.44,-0.2397,-0.0071,0.2326,1038.5988,0.103442,-432.89513,-432.888353,-432.887409,-432.926467,25.521,-1470.719826187,-1478.910073655,-1486.614001648,-1373.632261216 -gdb_125535,Cc1[nH]c2nncn2n1,5.53546,1.33654,1.08389,6.1553,69.36,-0.2341,-0.0088,0.2253,1043.1183,0.103847,-429.057325,-429.050396,-429.049452,-429.088666,26.083,-1411.623538603,-1419.717777194,-1427.421705187,-1314.178293502 -gdb_125536,Cc1nn2cnnc2o1,5.61047,1.36764,1.10719,5.4623,65.51,-0.2606,-0.0312,0.2294,1013.6325,0.091305,-448.922897,-448.91629,-448.915346,-448.954036,24.563,-1339.539697246,-1346.947440991,-1354.058372979,-1248.70525946 -gdb_125537,Cc1nc2[nH]ncn2n1,5.56591,1.34372,1.08971,1.0876,69.47,-0.2428,-0.0089,0.2339,1039.659,0.104448,-429.069318,-429.062423,-429.061479,-429.100727,25.747,-1419.14925404,-1427.264827937,-1434.96875593,-1321.746679551 -gdb_125538,Cc1nc2n(n1)cno2,5.57346,1.35556,1.09778,2.2184,65.88,-0.2724,-0.04,0.2324,1020.2956,0.091326,-448.916171,-448.909553,-448.908609,-448.947396,24.514,-1335.319071712,-1342.719912858,-1349.830844846,-1244.5385997 -gdb_125539,CC1=NN2CC(O)C2=C1,4.79747,1.09153,0.93495,0.932,77.45,-0.2344,0.0189,0.2533,1247.165,0.137061,-417.992962,-417.984752,-417.983808,-418.026272,30.146,-1680.371838105,-1690.3291509171,-1699.812066925,-1564.774012652 -gdb_125540,CC1=NN2CC(O)C2=N1,4.76414,1.13319,0.96171,1.9542,72.66,-0.2513,0.0059,0.2572,1204.1596,0.125507,-434.052613,-434.044598,-434.043654,-434.085602,29.079,-1569.19920612,-1578.389702934,-1587.279622937,-1459.777324245 -gdb_125541,Cc1cc2n(n1)CC=C2,5.03091,1.27379,1.02948,2.2488,83.79,-0.2124,-0.0234,0.1889,1143.6303,0.138587,-380.91049,-380.903097,-380.902153,-380.942508,28.313,-1765.29576862,-1775.766383794,-1785.249299802,-1649.143225211 -gdb_125542,Cc1nc2n(n1)CC=C2,5.13787,1.31421,1.06035,3.1445,78.28,-0.2285,-0.0365,0.192,1102.9416,0.127241,-396.9735,-396.966335,-396.965391,-397.005249,27.085,-1656.230939366,-1665.9554463391,-1674.845366342,-1546.286970003 -gdb_125543,Cc1c(nn2c1CC2)C,3.03505,1.46328,1.01238,2.5928,85.05,-0.217,0.0413,0.2583,1196.7812,0.160038,-382.071304,-382.062401,-382.061456,-382.105665,31.892,-1865.865381032,-1877.165563104,-1887.833843613,-1737.812129438 -gdb_125544,Cc1c(c2n(n1)CC2)N,3.12442,1.47101,1.02218,2.8224,82.02,-0.1855,0.0394,0.2249,1163.7452,0.149203,-398.113473,-398.104706,-398.103762,-398.147581,31.673,-1743.722636709,-1754.2189797521,-1764.294891765,-1621.887999305 -gdb_125545,Cc1c(c2n(n1)CC2)O,3.1598,1.4698,1.02264,1.2126,77.83,-0.2,0.0366,0.2366,1144.9111,0.136571,-417.99052,-417.981901,-417.980957,-418.024853,30.764,-1678.839461127,-1688.540122758,-1698.023038766,-1563.883577381 -gdb_125546,Cc1cc2n(n1)CCC2,4.57398,1.21729,0.98942,2.6337,83.61,-0.2224,0.037,0.2594,1220.54,0.1627,-382.117736,-382.109855,-382.108911,-382.150368,29.8,-1895.00187892,-1906.94337519,-1917.612283208,-1765.8636642651 -gdb_125547,Cc1nc2n(n1)CCC2,4.65685,1.25464,1.01685,3.2027,78.65,-0.2368,0.0256,0.2624,1179.6911,0.151327,-398.18218,-398.174475,-398.173531,-398.214666,28.649,-1786.836897572,-1797.999655173,-1808.075567186,-1663.98444057 -gdb_125548,Cc1cc2n(n1)CCN2,4.74249,1.23888,1.00624,3.2109,80.34,-0.1955,0.0447,0.2402,1183.3544,0.151277,-398.155232,-398.147496,-398.146552,-398.187545,29.392,-1769.92678504,-1781.070089862,-1791.146001875,-1646.965768981 -gdb_125549,Cc1nc2n(n1)CCN2,4.83487,1.28067,1.03725,3.7374,75.33,-0.2114,0.0353,0.2468,1140.9743,0.139954,-414.222449,-414.214906,-414.213962,-414.254592,28.205,-1663.501886149,-1673.877119955,-1683.360035963,-1546.811567527 -gdb_125550,Cc1cc2n(n1)CCO2,4.79424,1.25323,1.01513,2.3354,76.03,-0.2104,0.0377,0.2482,1158.7594,0.138519,-418.029542,-418.021862,-418.020918,-418.062025,28.437,-1703.326117325,-1713.616009907,-1723.098925915,-1587.209341929 -gdb_125551,Cc1nc2n(n1)CCO2,4.88185,1.29731,1.04718,3.652,71.06,-0.2286,0.0268,0.2554,1116.7381,0.127256,-434.095368,-434.087879,-434.086935,-434.127747,27.158,-1596.028353415,-1605.548919963,-1614.438839966,-1486.22369105 -gdb_125552,Cc1[nH]c2ncnn2n1,5.48594,1.36747,1.10217,5.3017,69.46,-0.2448,-0.0028,0.242,1032.134,0.104588,-429.069327,-429.062505,-429.06156,-429.100596,25.573,-1419.154901621,-1427.316283675,-1435.019584159,-1321.664475872 -gdb_125553,Cc1nn2c(o1)ncn2,5.56416,1.39834,1.12534,3.5258,65.59,-0.2624,-0.0272,0.2352,1003.0534,0.09196,-448.934272,-448.927724,-448.92678,-448.965398,24.146,-1346.677612121,-1354.122378897,-1361.233310885,-1255.835016718 -gdb_125554,Cc1nc2[nH]cnn2n1,5.4833,1.37011,1.1037,4.325,69.56,-0.2422,-0.0055,0.2367,1031.81,0.104413,-429.067846,-429.060981,-429.060037,-429.099252,25.688,-1418.225560792,-1426.359959959,-1434.063887952,-1320.821103776 -gdb_125555,Cc1nc2n(n1)nco2,5.56418,1.38316,1.11545,1.8519,65.5,-0.2599,-0.0329,0.227,1009.2293,0.091762,-448.930161,-448.923565,-448.922621,-448.961424,24.279,-1344.097922622,-1351.512568966,-1358.623500954,-1253.341295952 -gdb_125556,Cc1[nH]c2nnnn2n1,5.63371,1.35757,1.1015,7.8547,65.63,-0.2681,-0.0274,0.2407,1015.0284,0.091668,-445.079822,-445.07308,-445.072135,-445.111061,24.988,-1277.136437232,-1284.458839753,-1291.569144232,-1186.00456018 -gdb_125557,Cc1nn2c(o1)nnn2,5.71029,1.38792,1.12437,6.3961,61.96,-0.296,-0.0511,0.2449,986.4528,0.078945,-464.94226,-464.935784,-464.93484,-464.973351,23.615,-1203.085982669,-1209.68674984,-1216.204685823,-1118.598798418 -gdb_125558,Cc1nc2n(n1)nno2,5.59829,1.38021,1.11488,1.5923,63.37,-0.2864,-0.0803,0.2061,992.8048,0.078367,-464.932082,-464.925473,-464.924529,-464.963313,24.132,-1196.699196067,-1203.216504541,-1209.734440524,-1112.299863076 -gdb_125559,Cc1nnc(n1C=O)C,2.3776,1.76112,1.02458,3.3111,73.13,-0.2635,-0.0599,0.2037,1116.3233,0.123899,-434.118047,-434.109501,-434.108556,-434.151201,30.566,-1610.259630026,-1619.1169195611,-1628.006212055,-1500.941287136 -gdb_125560,Cc1nnc2n1cc[nH]2,3.48825,1.71697,1.15895,5.8215,72.81,-0.2062,0.0085,0.2147,995.2925,0.115329,-413.018354,-413.011142,-413.010198,-413.049831,27.504,-1535.773056708,-1544.578890505,-1552.875814503,-1432.035778864 -gdb_125561,Cc1nnc2n1nc[nH]2,3.47963,1.77321,1.18328,5,68.76,-0.2284,-0.0126,0.2157,964.4516,0.103972,-429.055919,-429.048975,-429.048031,-429.087296,26.012,-1410.741260949,-1418.826086905,-1426.530014898,-1313.318606172 -gdb_125562,Cc1nnc2n1cn[nH]2,3.55642,1.712,1.16409,3.9048,68.69,-0.2244,-0.0189,0.2055,974.8993,0.103786,-429.053846,-429.046825,-429.04588,-429.085257,26.192,-1409.440434792,-1417.476942555,-1425.180243039,-1312.039115321 -gdb_125563,Cc1nnc2n1nn[nH]2,3.53664,1.76637,1.18672,2.2209,65.5,-0.2465,-0.0527,0.1937,946.4918,0.091376,-445.067675,-445.060839,-445.059895,-445.099,25.224,-1269.514085409,-1276.777502084,-1283.888434072,-1178.436174131 -gdb_125564,Cc1nnc2n1cco2,3.57149,1.71593,1.16752,6.2435,68.39,-0.2348,-0.0138,0.221,976.1042,0.103077,-432.882088,-432.875313,-432.874368,-432.913293,25.713,-1462.535853809,-1470.727356295,-1478.430656779,-1365.36545765 -gdb_125565,Cc1nnc2n1nco2,3.56145,1.76985,1.19109,4.4598,64.57,-0.2546,-0.0379,0.2167,946.2122,0.09141,-448.918921,-448.912278,-448.911334,-448.950161,24.522,-1337.044721462,-1344.429874883,-1351.540806871,-1246.273662085 -gdb_125566,Cc1nnc2n1cno2,3.60481,1.70934,1.168,5.6541,64.73,-0.2554,-0.0477,0.2077,959.6868,0.090872,-448.901044,-448.894384,-448.89344,-448.93222,24.786,-1325.826743069,-1333.201228837,-1340.312160825,-1235.015523116 -gdb_125567,Cc1nnc2n1nno2,3.56837,1.76632,1.19028,3.5039,61.95,-0.2728,-0.0871,0.1856,931.8436,0.078046,-464.917101,-464.910448,-464.909504,-464.948341,24.313,-1187.298483738,-1193.788181816,-1200.306117799,-1102.904798328 -gdb_125568,Cc1cc([nH]n1)C(=O)N,4.45759,1.0203,0.84572,2.7562,74.79,-0.2506,-0.0316,0.2189,1321.6707,0.125905,-434.130176,-434.121649,-434.120705,-434.163791,31.132,-1617.870686687,-1626.739898893,-1635.629818896,-1508.841625446 -gdb_125569,Cc1cc([nH]n1)C2CC2,5.51413,0.91953,0.84505,2.558,84.44,-0.2187,0.0281,0.2468,1414.3272,0.160866,-382.090043,-382.081437,-382.080493,-382.123953,32.073,-1877.624272183,-1889.110824428,-1899.779732446,-1749.28801403 -gdb_125570,CC1=NNC(=C1)C1CN1,4.44918,0.98154,0.85821,1.3276,80.59,-0.2235,0.0177,0.2412,1362.5873,0.149753,-398.129997,-398.12154,-398.120596,-398.164155,30.961,-1754.091595425,-1764.782466258,-1774.858378271,-1632.288333471 -gdb_125571,CC1=NNC(=C1)C1CO1,5.73306,0.93998,0.85705,2.446,76.83,-0.2329,0.0142,0.247,1349.7146,0.137077,-418.01279,-418.00455,-418.003605,-418.046231,30.034,-1692.814086557,-1702.752574099,-1712.234862598,-1577.298464783 -gdb_125572,Cc1cc([nH]n1)N2CC2,4.76491,1.01873,0.88337,2.8881,80.64,-0.2075,0.0357,0.2433,1329.9285,0.149019,-398.12437,-398.115916,-398.114972,-398.158109,31.168,-1750.560602282,-1761.2533556421,-1771.329267655,-1628.494414057 -gdb_125573,CC1=NNC(=N)C(=N)N1,3.16643,1.43705,0.99459,3.2891,78.75,-0.2116,-0.0234,0.1881,1144.7801,0.126872,-430.270917,-430.262785,-430.261841,-430.303664,30.743,-1545.311821017,-1554.428271769,-1563.318191772,-1435.377891798 -gdb_125574,CC1=NNC(=N)C(=O)N1,3.12407,1.44314,0.99326,4.8036,74.49,-0.2196,-0.0358,0.1838,1129.9153,0.114199,-450.163172,-450.155147,-450.154202,-450.195947,29.896,-1489.971802307,-1498.266843778,-1506.563140267,-1386.793007473 -gdb_125575,CC1=CC(C)=NNC1=N,3.04552,1.36661,0.95436,1.8382,86.26,-0.2038,-0.042,0.1618,1228.4715,0.148686,-398.162523,-398.153904,-398.15296,-398.195569,32.583,-1774.5019531591,-1785.0911675341,-1795.167079547,-1652.000901197 -gdb_125576,CC1=NNC(=N)C(C)=N1,3.04147,1.43837,0.98836,1.2962,82.05,-0.218,-0.0587,0.1592,1179.9333,0.136547,-414.213887,-414.205363,-414.204419,-414.246948,31.84,-1658.129154091,-1667.888801568,-1677.371717576,-1542.014888731 -gdb_125577,CC1=NNC(=N)C(N)=C1,3.20243,1.37406,0.96756,1.5269,84.03,-0.189,-0.02,0.169,1188.1072,0.13803,-414.221969,-414.213564,-414.212619,-414.254566,32.531,-1663.200681829,-1673.035002877,-1682.517291376,-1546.795252293 -gdb_125578,CC1=NNC(=N)C(N)=N1,3.21028,1.44695,1.00358,0.7951,79.06,-0.2041,-0.0307,0.1734,1139.1747,0.126391,-430.283915,-430.275623,-430.274679,-430.316521,31.513,-1553.468182999,-1562.484232311,-1571.374152314,-1443.445775011 -gdb_125579,CC1=NNC(=N)C(O)=C1,3.28551,1.37436,0.97487,1.5088,78.75,-0.2078,-0.0333,0.1746,1163.0651,0.12624,-434.102368,-434.094538,-434.093594,-434.134555,30.243,-1600.420916415,-1609.727502394,-1618.617422397,-1490.495772322 -gdb_125580,CC1=NNC(=N)C(O)=N1,3.13295,1.46084,1.00246,1.7125,74.9,-0.2156,-0.048,0.1677,1123.7764,0.114222,-450.151288,-450.143441,-450.142497,-450.183692,29.677,-1482.514485351,-1490.921223424,-1499.218147422,-1379.102884678 -gdb_125581,CC1=NNC(=N)C=C1N,3.08903,1.39554,0.96781,3.747,83.51,-0.1918,-0.0322,0.1596,1183.6991,0.138011,-414.211922,-414.20363,-414.202686,-414.244318,32.503,-1656.896098906,-1666.801328471,-1676.284244479,-1540.364540061 -gdb_125582,CC1=NNC(=N)N1C=O,2.33118,1.82516,1.03084,4.0659,71.49,-0.2174,-0.0338,0.1836,1086.3536,0.112802,-450.15641,-450.148014,-450.14707,-450.18951,30.271,-1485.728586449,-1493.790822081,-1502.087746079,-1382.75373204 -gdb_125583,CC1=NNC(=N)N=C1C,3.00752,1.44754,0.98915,3.9862,81.9,-0.2179,-0.064,0.1538,1174.6417,0.136557,-414.207049,-414.198576,-414.197631,-414.240216,31.763,-1653.838247549,-1663.629897985,-1673.112186484,-1537.790498143 -gdb_125584,CC1=NNC(=N)NC1=O,3.19668,1.44513,1.00133,2.8725,73.43,-0.2381,-0.0562,0.1819,1119.6347,0.114257,-450.173876,-450.16583,-450.164885,-450.20661,29.944,-1496.688658643,-1504.970522425,-1513.266818914,-1393.48413594 -gdb_125585,CC1=NNC(=N)OC1=O,3.22775,1.47949,1.02085,2.032,70.35,-0.2483,-0.0747,0.1735,1090.2313,0.10114,-470.042864,-470.034915,-470.033971,-470.075808,28.947,-1426.74838803,-1434.202567441,-1441.906495434,-1330.41320635 -gdb_125586,Cc1nc([nH]n1)C2CC2,4.12812,1.06251,0.91024,2.6395,79.57,-0.2347,0.0209,0.2556,1311.1534,0.149661,-398.160047,-398.151718,-398.150774,-398.193694,30.663,-1772.948240875,-1783.71943286,-1793.795344873,-1650.824321822 -gdb_125587,CC1=NNC(=N1)C1CN1,4.16762,1.07897,0.91795,1.7087,76.05,-0.237,0.0068,0.2439,1275.0255,0.138645,-414.199732,-414.19159,-414.190646,-414.233181,29.555,-1649.246764196,-1659.246120111,-1668.729036119,-1533.375972328 -gdb_125588,CC1=NNC(=N1)C1CO1,5.66409,0.98152,0.88903,1.9133,71.96,-0.2496,0.0018,0.2513,1295.3549,0.125618,-434.078316,-434.07029,-434.069346,-434.111538,28.833,-1585.328069947,-1594.511664162,-1603.401584165,-1476.052397669 -gdb_125589,Cc1nc([nH]n1)N2CC2,4.28231,1.11034,0.95181,1.8581,75.65,-0.2417,0.0199,0.2616,1247.1203,0.137853,-414.194414,-414.186223,-414.185279,-414.228889,29.628,-1645.909671334,-1655.878279308,-1665.361195316,-1530.6827037 -gdb_125590,CC1=NNC(=O)C(=N)N1,3.18236,1.44002,0.99758,4.0094,73.2,-0.2271,-0.0364,0.1907,1123.5983,0.114955,-450.175156,-450.167278,-450.166334,-450.207636,29.472,-1497.491870163,-1505.879155457,-1514.176079455,-1394.127960174 -gdb_125591,Cc1cc(n[nH]c1=O)C,3.05942,1.37099,0.95788,3.2134,80.23,-0.2289,-0.0512,0.1777,1206.6327,0.136699,-418.069608,-418.061144,-418.0602,-418.102646,31.363,-1728.4678929191,-1738.2658184451,-1747.7487344531,-1612.6993850181 -gdb_125592,Cc1c(=O)[nH]nc(n1)C,3.05272,1.44252,0.99153,1.6253,76.18,-0.241,-0.0697,0.1713,1158.7797,0.12456,-434.118983,-434.110618,-434.109674,-434.152004,30.636,-1610.84697845,-1619.817847114,-1628.707767117,-1501.445176863 -gdb_125593,Cc1cc(c(=O)[nH]n1)N,3.21895,1.37884,0.97143,3.1969,78.11,-0.2074,-0.0297,0.1777,1165.965,0.126147,-434.128124,-434.119921,-434.118977,-434.160611,31.25,-1616.583038219,-1625.655563341,-1634.545483344,-1506.846146826 -gdb_125594,Cc1nc(c(=O)[nH]n1)N,3.2236,1.45097,1.00682,1.6173,73.25,-0.2232,-0.0418,0.1813,1117.8986,0.114444,-450.188098,-450.179994,-450.17905,-450.220584,30.309,-1505.613091641,-1513.858559901,-1522.155483899,-1402.252946706 -gdb_125595,Cc1c(cc(=O)[nH]n1)N,3.11812,1.3947,0.97008,5.2197,77.17,-0.219,-0.0394,0.1797,1159.3056,0.126095,-434.12106,-434.112996,-434.112052,-434.153288,31.26,-1612.150314643,-1621.310063516,-1630.199983519,-1502.250898419 -gdb_125596,Cc1n[nH]c(=O)n1C=O,2.34858,1.82969,1.03511,4.7207,65.84,-0.243,-0.0449,0.198,1066.3484,0.101076,-470.066708,-470.058589,-470.057644,-470.099573,28.934,-1441.710712626,-1449.058215507,-1456.761515991,-1345.325957735 -gdb_125597,Cc1c(n[nH]c(=O)n1)C,3.03874,1.44723,0.99236,4.836,75.49,-0.2475,-0.0738,0.1737,1150.4675,0.12476,-434.116745,-434.10853,-434.107586,-434.149597,30.435,-1609.442613308,-1618.507608322,-1627.397528325,-1499.9347627 -gdb_125598,Cc1c(nc(=O)[nH]n1)N,3.15341,1.46155,1.00511,5.9461,72.79,-0.2383,-0.0537,0.1846,1113.3547,0.114093,-450.182819,-450.174666,-450.173722,-450.215385,30.503,-1502.30047163,-1510.515191949,-1518.812115947,-1398.990527415 -gdb_125599,CC1=NNC(=O)NC1=N,3.20516,1.43749,0.99847,0.6081,72.88,-0.2466,-0.0503,0.1963,1117.2789,0.114642,-450.180281,-450.172393,-450.171449,-450.212795,29.588,-1500.707853788,-1509.088863992,-1517.38578799,-1397.365279105 -gdb_125600,Cc1c(=O)[nH]c(=O)[nH]n1,3.21805,1.44323,1.0025,1.7542,67.51,-0.2628,-0.0644,0.1984,1097.5097,0.102478,-470.082905,-470.075161,-470.074217,-470.115369,28.508,-1451.874475899,-1459.457294655,-1467.161222648,-1355.238089899 -gdb_125601,CC1=NNC(=O)OC1=N,3.22707,1.47429,1.01829,2.0821,69.28,-0.2603,-0.0671,0.1932,1088.0916,0.101556,-470.049743,-470.041931,-470.040987,-470.082431,28.62,-1431.065022441,-1438.605170585,-1446.309098578,-1334.569198457 -gdb_125602,Cc1c(n[nH]c1C#C)C,3.28145,1.26297,0.92239,1.3764,86.64,-0.224,-0.0135,0.2106,1242.1926,0.135168,-380.88022,-380.870963,-380.870019,-380.914165,33.63,-1746.30107119,-1755.602009588,-1765.084925596,-1631.3577376241 -gdb_125603,Cc1c(c([nH]n1)C#C)N,3.39685,1.26928,0.93045,1.9179,84.35,-0.1959,-0.008,0.1879,1212.9736,0.124221,-396.925658,-396.916531,-396.915587,-396.959203,33.656,-1626.209653788,-1634.7029881031,-1643.592908106,-1517.392690589 -gdb_125604,Cc1c(n[nH]c1C#N)C,3.27417,1.27055,0.92585,2.6893,80.08,-0.2566,-0.037,0.2196,1213.84,0.124983,-396.983866,-396.975002,-396.974058,-397.017644,31.413,-1662.73569766,-1671.3940668421,-1680.283986845,-1554.064944058 -gdb_125605,Cc1c(c([nH]n1)C#N)N,3.39627,1.27573,0.93368,3.1354,77.79,-0.2188,-0.0297,0.1891,1184.8876,0.114066,-413.03024,-413.021535,-413.020591,-413.063576,31.443,-1543.231628682,-1551.100591542,-1559.39751554,-1440.660890069 -gdb_125606,Cc1c(c(n[nH]1)C)C#C,1.95236,1.8843,0.97042,2.2648,84.74,-0.217,0.0067,0.2237,1192.5416,0.135004,-380.883994,-380.874571,-380.873627,-380.918665,33.764,-1748.669290156,-1757.86606206,-1767.348978068,-1634.181528124 -gdb_125607,Cc1c(c(n[nH]1)C)C#N,1.94735,1.90764,0.97533,4.5326,78.58,-0.2523,-0.0144,0.2378,1166.6423,0.125086,-396.991203,-396.98225,-396.981305,-397.025599,31.326,-1667.339731193,-1675.9422520741,-1684.831544568,-1559.056778153 -gdb_125608,Cc1c(c(n[nH]1)C)CO,2.05871,1.61445,0.95709,1.4037,79.03,-0.2267,0.0232,0.2498,1241.1167,0.159545,-419.239647,-419.230001,-419.229056,-419.274263,34.69,-1834.8262758561,-1845.6595912321,-1856.3278717411,-1706.677015385 -gdb_125609,Cc1c(n[nH]c1C=O)C,3.22345,1.23474,0.90274,2.701,80.16,-0.2506,-0.059,0.1916,1255.8894,0.135737,-418.060461,-418.051353,-418.050409,-418.09485,31.954,-1722.728068096,-1732.121877826,-1741.604793834,-1607.807324854 -gdb_125610,Cc1c(c([nH]n1)C=O)N,3.35648,1.23426,0.9083,3.7193,78.47,-0.2148,-0.0508,0.164,1227.613,0.124967,-434.107043,-434.098233,-434.097289,-434.14045,31.928,-1603.35452099,-1612.046148149,-1620.936068152,-1494.194937877 -gdb_125611,Cc1cc([nH]n1)CC#C,5.79141,0.8958,0.78328,2.2278,81.05,-0.2314,0.0306,0.262,1429.1406,0.13574,-380.86889,-380.859892,-380.858948,-380.904458,32.444,-1739.19139422,-1748.654857449,-1758.137773457,-1625.266507761 -gdb_125612,Cc1nc([nH]n1)CC#C,5.96977,0.92089,0.80572,2.2873,76.26,-0.2494,0.0171,0.2665,1380.9748,0.124389,-396.935942,-396.927232,-396.926288,-396.970236,31.189,-1632.662956344,-1641.417961912,-1650.307881915,-1524.315997386 -gdb_125613,Cc1cc([nH]n1)CC#N,5.83811,0.89599,0.78632,3.5192,76.06,-0.2477,0.0125,0.2602,1398.0995,0.125406,-396.974967,-396.966331,-396.965386,-397.010152,30.403,-1657.151495069,-1665.9529363031,-1674.842228797,-1549.36364663 -gdb_125614,Cc1nc([nH]n1)CC#N,6.02734,0.92242,0.80797,1.6675,71.35,-0.2644,-0.0004,0.264,1350.0422,0.113967,-413.041267,-413.032875,-413.031931,-413.075652,29.175,-1550.151170425,-1558.216543602,-1566.5134676,-1448.238688753 -gdb_125615,Cc1cc([nH]n1)CC=O,5.1983,0.83912,0.77671,2.2735,77.53,-0.2394,-0.0347,0.2047,1462.8127,0.135719,-418.047357,-418.03836,-418.037416,-418.083014,31.336,-1714.50519016,-1723.968653389,-1733.451569397,-1600.38012833 -gdb_125616,Cc1nc([nH]n1)CC=O,4.59141,0.86848,0.79833,1.5198,72.47,-0.2509,-0.0376,0.2133,1421.6452,0.124289,-434.113259,-434.104498,-434.103553,-434.148643,30.142,-1607.2551169341,-1615.977492034,-1624.866784528,-1499.336119114 -gdb_125617,Cc1cc([nH]n1)CCO,5.18479,0.74103,0.6896,2.1536,79.31,-0.2303,0.0292,0.2595,1650.5929,0.159754,-419.234225,-419.224639,-419.223695,-419.269941,33.887,-1831.423922058,-1842.2948879741,-1852.963795992,-1703.964921487 -gdb_125618,Cc1nc([nH]n1)CCO,4.63054,0.79628,0.71476,1.6083,74.83,-0.2469,0.0157,0.2626,1575.1226,0.14856,-435.301544,-435.29225,-435.291306,-435.337063,32.578,-1725.063029085,-1735.2280473761,-1745.303959389,-1603.857783208 -gdb_125619,CC1=NNC(C[NH3+])=C1[O-],2.48091,1.04413,0.74167,1.2136,82.77,-0.2206,-0.0857,0.1349,1529.0224,0.143688,-435.27054,-435.259311,-435.258367,-435.307491,38.581,-1705.607740049,-1714.5585284251,-1724.634440438,-1585.30108706 -gdb_125620,Cc1c(n[nH]c1CO)C,3.08396,1.18206,0.87635,3.4587,79.53,-0.2195,0.0308,0.2503,1328.8534,0.159017,-419.237592,-419.227738,-419.226794,-419.272738,34.841,-1833.536744861,-1844.239538365,-1854.908446383,-1705.72006416 -gdb_125621,Cc1c(c([nH]n1)CO)N,3.17762,1.18159,0.88298,3.4404,76.8,-0.1883,0.0306,0.2188,1300.2664,0.148083,-435.280452,-435.270729,-435.269784,-435.315257,34.698,-1711.827609257,-1721.7234261871,-1731.798710691,-1590.174321954 -gdb_125622,Cc1c(c([nH]n1)CO)O,3.22011,1.18396,0.8849,2.1111,72.58,-0.2021,0.0284,0.2304,1280.8909,0.135499,-455.158273,-455.148661,-455.147717,-455.193129,33.818,-1647.430125641,-1656.507043326,-1665.989959334,-1532.54640543 -gdb_125623,Cc1c(c([nH]n1)N)C#C,2.00888,1.88082,0.97873,2.9956,81.45,-0.2009,0.0206,0.2215,1159.0632,0.124309,-396.931322,-396.92222,-396.921276,-396.964862,33.648,-1629.763864764,-1638.272886804,-1647.162806807,-1520.94376402 -gdb_125624,Cc1c(c([nH]n1)N)C#N,2.00722,1.90235,0.98382,4.8276,75.34,-0.2268,0.0018,0.2286,1132.9106,0.11428,-413.039256,-413.03061,-413.029666,-413.072554,31.334,-1548.889249826,-1556.795235717,-1565.092159715,-1446.294665871 -gdb_125625,Cc1c(c([nH]n1)N)C=O,2.41583,1.64785,0.98648,2.672,75.54,-0.2166,-0.0264,0.1901,1141.3624,0.12538,-434.118995,-434.11047,-434.109526,-434.151858,31.641,-1610.854508558,-1619.724975782,-1628.614895785,-1501.353560549 -gdb_125626,Cc1c(c([nH]n1)N)CO,2.20092,1.59134,0.96507,2.2537,75.61,-0.1979,0.0404,0.2383,1204.6463,0.148951,-435.288063,-435.278794,-435.27785,-435.321871,34.297,-1716.603580256,-1726.784286272,-1736.860198285,-1594.32466648 -gdb_125627,CC1=NNC(N)=CC1=N,3.19727,1.36715,0.96478,5.2875,83.12,-0.1952,-0.0139,0.1813,1188.3499,0.137916,-414.207969,-414.199489,-414.198544,-414.240654,32.624,-1654.415555829,-1664.202813702,-1673.685102201,-1538.065347085 -gdb_125628,Cc1c(=O)cc([nH]n1)N,3.21537,1.37199,0.9686,5.9187,77.21,-0.2155,-0.0239,0.1916,1167.1628,0.125559,-434.107592,-434.099193,-434.098249,-434.140315,31.749,-1603.699023431,-1612.648556789,-1621.538476792,-1494.110224162 -gdb_125629,CC1=N[N-]C(N)=[NH+]C1=N,3.20219,1.42565,0.99384,5.1973,78.93,-0.2198,-0.0372,0.1826,1146.2372,0.125794,-430.26715,-430.258912,-430.257968,-430.299683,31.459,-1542.947994614,-1551.997929412,-1560.887849415,-1432.879778469 -gdb_125630,CC1=N[N-]C(=N1)[NH+]=CN,7.0342,0.81867,0.73667,11.1783,88.47,-0.1831,-0.0566,0.1265,1495.2645,0.125256,-430.248132,-430.239018,-430.238074,-430.282604,31.637,-1531.014028452,-1539.514265366,-1548.404185369,-1422.162552258 -gdb_125631,Cc1nc([nH]n1)NC=N,5.61108,1.00118,0.85408,4.0302,75.73,-0.2225,-0.0076,0.2149,1313.1419,0.127076,-430.295585,-430.287376,-430.286432,-430.328651,29.935,-1560.791213029,-1569.859345588,-1578.749265591,-1451.057459181 -gdb_125632,Cc1cc([nH]n1)NC=O,3.86237,1.05122,0.83058,3.8363,75.63,-0.2191,-0.0074,0.2117,1327.4121,0.12524,-434.116594,-434.107914,-434.106969,-434.15062,30.948,-1609.347859449,-1618.121062778,-1627.010355272,-1500.576704407 -gdb_125633,Cc1c(c([nH]n1)O)C#C,2.03693,1.87142,0.98126,1.8574,76.82,-0.2131,0.0167,0.2298,1138.0109,0.112037,-416.809471,-416.800736,-416.799791,-416.84273,32.284,-1565.5722041,-1573.422969199,-1581.719265688,-1463.31333746 -gdb_125634,Cc1c(c([nH]n1)O)CO,2.34454,1.56182,0.96692,1.7209,70.92,-0.2098,0.0422,0.252,1180.3029,0.13696,-455.169159,-455.16039,-455.159445,-455.202582,32.456,-1654.261188615,-1663.867096387,-1673.349384886,-1538.478248007 -gdb_125635,CC1=NNC(O)=CC1=N,3.20928,1.36799,0.96564,4.5119,78.48,-0.2039,-0.0217,0.1822,1164.9099,0.124963,-434.082164,-434.073771,-434.072826,-434.114855,31.752,-1587.742724579,-1596.696022991,-1605.585315485,-1478.133845022 -gdb_125636,CC1=NNC(O)=NC1=N,3.24265,1.44047,1.0035,3.1881,72.79,-0.2272,-0.0338,0.1933,1114.976,0.114375,-450.160261,-450.152353,-450.151409,-450.192735,29.826,-1488.145123608,-1496.513583632,-1504.81050763,-1384.777448565 -gdb_125637,CC1=NNC(OC=N)=C1,5.27889,0.87161,0.76008,2.2338,75.67,-0.2331,-0.0027,0.2303,1451.2597,0.124735,-434.085282,-434.076655,-434.075711,-434.11942,30.625,-1589.699297641,-1598.505758947,-1607.39567895,-1480.998423607 -gdb_125638,Cc1cc([nH]n1)OC=O,5.37244,0.86028,0.75968,1.6363,70.35,-0.2472,-0.021,0.2262,1427.6949,0.112426,-453.986817,-453.978381,-453.977437,-454.020742,29.624,-1540.182562451,-1548.220325232,-1556.51724923,-1438.085593133 -gdb_125639,Cc1c2c([nH]n1)CC=C2,3.3197,1.55899,1.07493,2.213,81.54,-0.2007,0,0.2008,1094.4669,0.138745,-380.904065,-380.896596,-380.895652,-380.935898,29.004,-1761.264023295,-1771.686947785,-1781.169863793,-1644.9953907211 -gdb_125640,Cc1c2cc[nH]c2[nH]n1,3.44644,1.59261,1.09666,3.4572,77.16,-0.1938,0.03,0.2239,1055.2608,0.127017,-396.963173,-396.955297,-396.954353,-396.995382,29.566,-1649.750653923,-1659.029001997,-1667.918922,-1540.0953387 -gdb_125641,Cc1c2ccoc2[nH]n1,3.53273,1.59316,1.10553,1.4118,72.71,-0.2126,0.0133,0.2259,1034.4648,0.115114,-416.831141,-416.823943,-416.822998,-416.862685,27.54,-1579.17032413,-1587.985570562,-1596.281867051,-1475.835279555 -gdb_125642,Cc1c2cn[nH]c2[nH]n1,3.52447,1.58571,1.10113,2.0277,72.68,-0.2227,0.0066,0.2293,1033.6961,0.115913,-413.00159,-412.994063,-412.993119,-413.033465,28.023,-1525.253495832,-1533.861664294,-1542.158588292,-1421.76596657 -gdb_125643,Cc1c2c([nH]n1)C=CC2,3.31653,1.56576,1.07776,2.1148,82.07,-0.2049,-0.0132,0.1917,1089.2786,0.138716,-380.905741,-380.898284,-380.89734,-380.937547,28.992,-1762.315728379,-1772.746182977,-1782.229098985,-1646.030153062 -gdb_125644,Cc1c2c([nH]n1)CCC2,3.0981,1.48753,1.0346,2.3342,82.3,-0.217,0.0329,0.25,1164.0668,0.162751,-382.111442,-382.103455,-382.102511,-382.143996,30.471,-1891.052337274,-1902.92731759,-1913.596225608,-1761.8651769171 -gdb_125645,Cc1c2c([nH]n1)NCC2,3.20225,1.50444,1.04824,2.9923,78.99,-0.1869,0.0468,0.2337,1131.4897,0.151302,-398.148349,-398.140415,-398.13947,-398.180768,30.155,-1765.607640593,-1776.6266986331,-1786.701983137,-1642.713140488 -gdb_125646,Cc1c2c([nH]n1)OCC2,3.26467,1.51188,1.05449,2.3564,74.49,-0.1996,0.0454,0.245,1109.9315,0.138522,-418.025034,-418.01711,-418.016166,-418.057922,29.24,-1700.497306753,-1710.634087139,-1720.117003147,-1584.634672502 -gdb_125647,Cc1c2c([nH]n1)COC2,3.23903,1.48844,1.0397,1.0727,75.06,-0.2263,0.023,0.2494,1117.1605,0.138429,-418.021441,-418.013531,-418.012587,-418.054275,28.96,-1698.242666916,-1708.388232428,-1717.871148436,-1582.346147179 -gdb_125648,Cc1c2c([nH]cn2)[nH]n1,3.44457,1.65018,1.12344,4.6309,73.12,-0.2132,0.0158,0.229,1019.6027,0.115764,-413.017915,-413.010369,-413.009424,-413.049893,28.067,-1535.497580257,-1544.0938260481,-1552.390122537,-1432.074684422 -gdb_125649,Cc1c2c([nH]n1)[nH]nn2,3.49853,1.64555,1.12696,4.0952,69.49,-0.2447,-0.0184,0.2264,1000.1921,0.103589,-429.033123,-429.025828,-429.024884,-429.064817,27.091,-1396.436565785,-1404.301136082,-1412.005064075,-1299.212831361 -gdb_125650,Cc1c2c(cc[nH]2)[nH]n1,3.38149,1.62399,1.10463,2.4645,78.02,-0.198,0.017,0.215,1049.5313,0.127651,-396.966925,-396.959354,-396.95841,-396.998692,29.109,-1652.105067691,-1661.5748060101,-1670.464726013,-1542.17239349 -gdb_125651,Cc1c2c([nH]n1)nc[nH]2,3.51024,1.62892,1.12036,3.0551,73.42,-0.2165,0.003,0.2195,1021.4618,0.11654,-413.024792,-413.01759,-413.016646,-413.056306,27.466,-1539.81295965,-1548.625068537,-1556.921992535,-1436.098899639 -gdb_125652,Cc1c2c([nH]n1)CCN2,3.12472,1.53436,1.05589,2.8651,79.03,-0.19,0.0303,0.2203,1127.5879,0.15127,-398.144416,-398.136477,-398.135533,-398.176954,30.038,-1763.139647696,-1774.155568191,-1784.231480204,-1640.319821162 -gdb_125653,Cc1c2c(cn[nH]2)[nH]n1,3.45863,1.61733,1.10961,0.4244,73.5,-0.218,-0.008,0.21,1027.6727,0.116357,-413.002543,-412.995223,-412.994279,-413.034168,27.678,-1525.851511909,-1534.589574734,-1542.886498732,-1422.207105397 -gdb_125654,Cc1c2c(cco2)[nH]n1,3.38057,1.66067,1.12136,2.1408,73.77,-0.2154,-0.002,0.2134,1023.766,0.115432,-416.832686,-416.825536,-416.824592,-416.864265,27.304,-1580.139825535,-1588.985192399,-1597.282116397,-1476.826743775 -gdb_125655,Cc1c2c([nH]n1)nco2,3.5086,1.66133,1.13542,0.7203,69.3,-0.2337,-0.0189,0.2148,997.3688,0.10408,-432.89004,-432.883131,-432.882186,-432.921461,25.95,-1467.525805377,-1475.633221657,-1483.336522141,-1370.490951162 -gdb_125656,Cc1c2c([nH]n1)CCO2,3.14802,1.56739,1.06968,3.1141,75.44,-0.1961,0.0255,0.2216,1101.1881,0.138509,-418.019902,-418.012018,-418.011074,-418.052547,29.219,-1697.276930565,-1707.438811311,-1716.921727319,-1581.261811627 -gdb_125657,Cc1c2c([nH]n1)OCO2,3.3298,1.5858,1.09279,1.9116,67.63,-0.1942,0.032,0.2262,1047.0968,0.114236,-453.928674,-453.921051,-453.920107,-453.960916,27.992,-1503.697306664,-1512.245234262,-1520.54215826,-1400.544239699 -gdb_125658,Cc1c2c(cno2)[nH]n1,3.44199,1.64927,1.12277,2.6557,69.95,-0.2456,-0.034,0.2115,1005.3661,0.103382,-432.851509,-432.844492,-432.843547,-432.883037,26.315,-1443.347256098,-1451.386901406,-1459.09020189,-1346.379545346 -gdb_125659,Cc1c2c([nH]n1)nno2,3.54616,1.65064,1.13428,2.557,66.85,-0.2581,-0.0633,0.1948,981.6803,0.09061,-448.890554,-448.883542,-448.882598,-448.922056,26.009,-1319.244173659,-1326.397776259,-1333.508708247,-1228.63752164 -gdb_125660,Cc1n[nH]c2n1ccn2,3.46568,1.73839,1.16611,2.4239,72.82,-0.2059,0.0065,0.2124,989.3504,0.115811,-413.026554,-413.01938,-413.018435,-413.058012,27.24,-1540.918630508,-1549.748309647,-1558.044606136,-1437.169429993 -gdb_125661,Cc1n[nH]c2n1ncn2,3.46152,1.79977,1.19288,1.9275,68.39,-0.2386,-0.0059,0.2327,957.0968,0.104641,-429.070981,-429.064078,-429.063134,-429.10233,25.679,-1420.192801507,-1428.303355332,-1436.007283325,-1322.752576478 -gdb_125662,Cc1n[nH]c2n1cnn2,3.51768,1.73002,1.16813,4.6024,68.44,-0.2266,-0.0152,0.2114,970.9497,0.103677,-429.055421,-429.048358,-429.047414,-429.08688,26.295,-1410.428761467,-1418.438913852,-1426.142841845,-1313.057562428 -gdb_125663,Cc1n[nH]c2n1nnn2,3.5101,1.78549,1.19226,4.7655,64.78,-0.257,-0.0353,0.2218,941.6753,0.091629,-445.079639,-445.0728,-445.071855,-445.110954,25.158,-1277.021603085,-1284.283137233,-1291.393441712,-1185.937416717 -gdb_125664,CC1=NNC=C(N)C1=N,2.42771,1.77674,1.03459,4.8047,83.43,-0.1848,-0.0142,0.1706,1117.2772,0.138221,-414.202342,-414.193986,-414.193042,-414.234836,32.414,-1650.884562686,-1660.749631675,-1670.232547683,-1534.414499723 -gdb_125665,Cc1c(=O)c(c[nH]n1)N,2.43226,1.81474,1.04692,4.6648,78.59,-0.1964,-0.0274,0.169,1090.6749,0.126048,-434.108039,-434.099839,-434.098895,-434.140505,31.353,-1603.979519954,-1613.053927603,-1621.943847606,-1494.229450872 -gdb_125666,CC1=NNC=C(O)C1=N,2.44037,1.78154,1.03627,5.3425,78.83,-0.1914,-0.0169,0.1745,1096.2756,0.125493,-434.078818,-434.070547,-434.069603,-434.111305,31.585,-1585.643079465,-1594.672933975,-1603.562853978,-1475.906188072 -gdb_125667,Cc1c(c[nH]n1)C(=O)N,2.72119,1.499,0.98055,4.8026,72.76,-0.2464,-0.0125,0.2339,1145.2485,0.126001,-434.132711,-434.124214,-434.12327,-434.166207,31.259,-1619.461422002,-1628.349459478,-1637.239379481,-1510.35768719 -gdb_125668,Cc1c(c[nH]n1)C2CC2,2.95245,1.26379,0.9574,1.9017,82.49,-0.2152,0.028,0.2432,1256.2817,0.160806,-382.087056,-382.078424,-382.07748,-382.122001,32.059,-1875.7499028,-1887.220139811,-1897.889047829,-1748.0631164621 -gdb_125669,CC1=NNC=C1C1CN1,2.90528,1.34942,0.97621,1.4791,77.79,-0.2328,0.0219,0.2547,1198.9827,0.149792,-398.126463,-398.118006,-398.117062,-398.160587,30.946,-1751.873978619,-1762.564849452,-1772.640761465,-1630.049381359 -gdb_125670,CC1=NNC=C1C1CO1,3.00935,1.29038,0.96353,1.1055,75.14,-0.231,0.0218,0.2528,1203.7033,0.136999,-418.010177,-418.001903,-418.000959,-418.04378,30.149,-1691.17440554,-1701.0915577761,-1710.574473784,-1575.760440224 -gdb_125671,Cc1c(c[nH]n1)CC#C,2.93509,1.22316,0.97284,2.0684,79.52,-0.236,0.0249,0.2609,1220.8882,0.135825,-380.865546,-380.856625,-380.855681,-380.899793,32.606,-1737.093004124,-1746.604785546,-1756.087701554,-1622.339178276 -gdb_125672,Cc1c(c[nH]n1)CC#N,2.9629,1.22931,0.97334,4.64,74.62,-0.2529,0.0102,0.2631,1193.3172,0.125639,-396.974165,-396.965641,-396.964697,-397.00835,30.414,-1656.648232851,-1665.519955093,-1674.409875096,-1548.232875412 -gdb_125673,Cc1c(c[nH]n1)CC=O,2.9973,1.19646,0.93433,3.8908,75.61,-0.2353,-0.0236,0.2117,1231.7765,0.135906,-418.045877,-418.037008,-418.036064,-418.080691,31.305,-1713.57647684,-1723.1202612211,-1732.603177229,-1598.922424923 -gdb_125674,Cc1c(c[nH]n1)CCO,3.08866,0.98646,0.79687,2.123,77.89,-0.2307,0.0289,0.2596,1430.2644,0.159842,-419.231527,-419.222029,-419.221085,-419.266775,33.884,-1829.730902776,-1840.6570894841,-1851.325997502,-1701.978227993 -gdb_125675,Cc1c(c[nH]n1)N2CC2,2.92019,1.43834,1.01654,2.506,79.06,-0.2002,0.0312,0.2315,1164.3987,0.14906,-398.119628,-398.111242,-398.110297,-398.152981,31.194,-1747.584954604,-1758.320378576,-1768.39566308,-1625.276547905 -gdb_125676,Cc1c(c[nH]n1)NC=N,3.08501,1.26635,0.90287,1.967,79.18,-0.1961,0.0232,0.2192,1247.6766,0.138058,-414.21702,-414.208353,-414.207409,-414.250617,31.805,-1660.095139788,-1669.765053478,-1679.247969486,-1544.317219252 -gdb_125677,Cc1c(c[nH]n1)NC=O,3.10538,1.26948,0.90621,1.7745,74.28,-0.2144,0.0073,0.2217,1220.9469,0.125857,-434.119352,-434.110942,-434.109998,-434.152844,30.465,-1611.078529271,-1620.0211600301,-1628.911080033,-1501.972284423 -gdb_125678,CC1=NNC=C1OC=N,3.27336,1.13051,0.86419,3.7233,74.51,-0.2334,0.0127,0.2461,1290.1533,0.124788,-434.081554,-434.072877,-434.071933,-434.116032,30.601,-1587.359944089,-1596.135029945,-1605.024949948,-1478.872423115 -gdb_125679,Cc1c(c[nH]n1)OC=O,3.24908,1.13191,0.87146,3.6893,69.17,-0.2498,-0.0043,0.2455,1258.0558,0.112504,-453.98464,-453.976139,-453.975195,-454.019078,29.565,-1538.816475358,-1546.813450054,-1555.110374052,-1437.041418157 -gdb_125680,CC1=NNN=C(C)C1=N,2.49817,1.74838,1.0417,1.9533,81.86,-0.2148,-0.0356,0.1792,1122.7463,0.137,-414.189033,-414.180623,-414.179679,-414.221857,31.714,-1642.533045405,-1652.364228908,-1661.847144916,-1526.270060412 -gdb_125681,CC1=NNN=C(N)C1=N,2.51222,1.79044,1.05453,2.7463,79.68,-0.2004,-0.0336,0.1668,1085.9886,0.126483,-430.243031,-430.234865,-430.23392,-430.275462,31.356,-1527.813105043,-1536.908220489,-1545.797512983,-1417.68088298 -gdb_125682,Cc1c(n[nH]n1)C(=N)N,2.6874,1.57019,0.99818,2.672,73.71,-0.2351,-0.0198,0.2153,1130.4969,0.126589,-430.27391,-430.265453,-430.264509,-430.307213,31.18,-1547.189955454,-1556.102465781,-1564.992385784,-1437.604921239 -gdb_125683,Cc1c(n[nH]n1)C(=O)N,2.72541,1.5653,1.00034,3.1469,68.48,-0.2548,-0.0299,0.2249,1109.9954,0.114058,-450.179069,-450.170421,-450.169476,-450.213032,30.435,-1499.94731288,-1507.851416244,-1516.147712733,-1397.513998738 -gdb_125684,Cc1c(n[nH]n1)C2CC2,3.01509,1.30082,0.98487,0.6368,78.78,-0.2328,0.0034,0.2363,1217.0128,0.149534,-398.133918,-398.125515,-398.124571,-398.167944,30.72,-1756.552058214,-1767.276814533,-1777.352726546,-1634.665965072 -gdb_125685,CC1=NNN=C1C1CN1,3.05594,1.31658,0.99049,1.4406,75.1,-0.2311,-0.0069,0.2242,1185.8799,0.138599,-414.173924,-414.165742,-414.164798,-414.20755,29.597,-1633.052011924,-1643.026267479,-1652.509183487,-1517.292289149 -gdb_125686,CC1=NNN=C1C1CO1,3.156,1.39777,1.04185,1.4542,70.86,-0.25,-0.0051,0.2449,1112.5976,0.1256,-434.053469,-434.045426,-434.044482,-434.086767,28.939,-1569.736353824,-1578.909280386,-1587.799200389,-1460.50837223 -gdb_125687,Cc1c(n[nH]n1)CC#C,2.98336,1.26273,0.9846,0.4071,75.31,-0.2529,-0.0005,0.2524,1186.9182,0.124389,-396.910168,-396.901458,-396.900513,-396.944238,31.329,-1616.489539378,-1625.244544946,-1634.13383744,-1508.002018404 -gdb_125688,Cc1c(n[nH]n1)CC=O,2.97952,1.2274,0.9488,2.0309,71.38,-0.2488,-0.0342,0.2146,1202.1127,0.12441,-434.090081,-434.08136,-434.080416,-434.125024,30.066,-1592.710713332,-1601.458188792,-1610.348108795,-1484.514984043 -gdb_125689,Cc1c(n[nH]n1)CCO,3.0687,1.00462,0.80759,0.9947,73.85,-0.2472,0.0008,0.248,1401.6812,0.148596,-435.276893,-435.267641,-435.266697,-435.312032,32.564,-1709.594304726,-1719.785678395,-1729.861590408,-1588.150605429 -gdb_125690,Cc1c(n[nH]n1)N2CC2,2.95431,1.4645,1.03877,1.2991,75.26,-0.2192,0.0069,0.2262,1135.9523,0.137621,-414.167697,-414.159421,-414.158476,-414.201479,29.914,-1629.144513381,-1639.05978309,-1648.542071589,-1513.48268201 -gdb_125691,Cc1c(n[nH]n1)N=CN,3.38753,1.09441,0.83411,3.1702,79.28,-0.2055,-0.0072,0.1983,1326.7281,0.125702,-430.268978,-430.260025,-430.259081,-430.303612,31.491,-1544.095081066,-1552.696346929,-1561.586266932,-1435.34526133 -gdb_125692,Cc1c(n[nH]n1)NC=N,3.1858,1.25666,0.90628,3.0117,75.81,-0.2122,0.0031,0.2153,1233.6199,0.126007,-430.253777,-430.245048,-430.244103,-430.288501,30.795,-1534.556316757,-1543.298144636,-1552.18743713,-1425.862972831 -gdb_125693,Cc1c(n[nH]n1)NC=O,3.07371,1.40195,1.0176,2.9693,69.38,-0.2388,-0.0124,0.2264,1109.9885,0.114466,-450.161739,-450.153578,-450.152634,-450.19503,29.134,-1489.07258191,-1497.282282157,-1505.579206155,-1386.21758172 -gdb_125694,CC1=NNN=C1OC=N,3.39153,1.15207,0.86757,2.4917,71.02,-0.2424,-0.0145,0.2279,1265.8838,0.113305,-450.129683,-450.121094,-450.12015,-450.164342,29.459,-1468.957153406,-1476.898279801,-1485.195203799,-1366.960585528 -gdb_125695,Cc1c(n[nH]n1)OC=O,3.37014,1.1475,0.87148,3.209,65.67,-0.2604,-0.0225,0.2379,1238.4089,0.101033,-470.030857,-470.022528,-470.021584,-470.064999,28.403,-1419.213887467,-1426.429613458,-1434.133541451,-1323.630461569 -gdb_125696,Cc1cc(on1)C(=N)N,4.4892,1.05264,0.85774,1.2281,76.14,-0.2399,-0.0383,0.2016,1309.0124,0.124681,-434.081501,-434.07294,-434.071996,-434.114983,31.516,-1587.326686112,-1596.174563012,-1605.064483015,-1478.214166174 -gdb_125697,Cc1cc(on1)C(=O)N,4.55882,1.04359,0.8537,0.8648,70.7,-0.2648,-0.0484,0.2164,1292.7271,0.112317,-453.985994,-453.977392,-453.976448,-454.019692,30.668,-1539.6661225441,-1547.599718831,-1555.896642829,-1437.426708683 -gdb_125698,Cc1cc(on1)C2CC2,5.65809,0.94456,0.86922,2.9062,81.5,-0.2343,0.0003,0.2346,1371.3704,0.147979,-401.947126,-401.938824,-401.93788,-401.980587,30.843,-1800.213506925,-1811.002269162,-1821.078181175,-1678.333061364 -gdb_125699,CC1=NOC(=C1)C1CN1,5.79878,0.95113,0.87264,2.4859,77.92,-0.2377,-0.0128,0.225,1339.3316,0.136903,-417.9857,-417.97757,-417.976626,-418.018989,29.79,-1675.814867747,-1685.822381279,-1695.305297287,-1560.203864605 -gdb_125700,CC1=NOC(=C1)C1CO1,5.91442,0.94368,0.86433,3.41,73.85,-0.2542,-0.0198,0.2344,1330.8142,0.123865,-437.863047,-437.854973,-437.854029,-437.896467,29.086,-1611.119944865,-1620.274046157,-1629.16396616,-1502.328709535 -gdb_125701,Cc1cc(on1)N2CC2,5.10464,1.0221,0.89094,3.5445,77.96,-0.2195,0.0099,0.2293,1307.8351,0.136145,-417.980467,-417.972285,-417.971341,-418.013913,29.96,-1672.53111315,-1682.505996214,-1691.988912222,-1557.018628921 -gdb_125702,Cc1cc(on1)N=CN,7.32042,0.81014,0.73279,3.8866,83.95,-0.2077,-0.0215,0.1861,1507.2898,0.123996,-434.084638,-434.075651,-434.074707,-434.118849,31.754,-1589.295181845,-1597.875739911,-1606.765659914,-1480.640115968 -gdb_125703,CC1=NOC(=N)C(=N)N1,3.13238,1.46448,1.0042,3.2727,73.99,-0.2427,-0.0443,0.1983,1122.7841,0.11337,-450.121909,-450.113851,-450.112907,-450.154817,29.891,-1464.07889844,-1472.353232114,-1480.650156112,-1360.983562303 -gdb_125704,CC1=NOC(=N)C(=N)O1,3.08982,1.51291,1.02209,3.8906,70.16,-0.2642,-0.058,0.2062,1094.689,0.099743,-469.981792,-469.973749,-469.972805,-470.015302,29.01,-1388.425158382,-1395.820351947,-1403.52427994,-1292.445146796 -gdb_125705,CC1=NOC(=N)C(=O)N1,3.09119,1.47149,1.00319,4.8315,69.58,-0.2538,-0.0575,0.1963,1107.5463,0.10067,-470.013133,-470.005166,-470.004222,-470.046135,29.079,-1408.091917951,-1415.5348022,-1423.238730193,-1311.793131793 -gdb_125706,CC1=NOC(=N)C(=O)O1,3.11846,1.51565,1.02645,3.446,65.26,-0.2753,-0.0763,0.199,1075.3812,0.087568,-489.88072,-489.872847,-489.871902,-489.913938,28.11,-1337.272507229,-1343.88582458,-1350.996129059,-1247.846827148 -gdb_125707,CC1=CC(C)=NOC1=N,3.02019,1.39115,0.96373,3.486,81.92,-0.2325,-0.0629,0.1696,1205.8379,0.13511,-418.011759,-418.00319,-418.002245,-418.0449,31.915,-1692.167124778,-1701.8991618591,-1711.3814503581,-1576.463250304 -gdb_125708,CC1=NOC(=N)C(C)=N1,3.01068,1.46479,0.99743,1.5598,77.43,-0.2511,-0.0811,0.17,1158.2046,0.123003,-434.062822,-434.054331,-434.053387,-434.096099,31.13,-1575.605445501,-1584.497248031,-1593.387168034,-1466.364286218 -gdb_125709,CC1=NOC(=N)C(N)=C1,3.17561,1.39931,0.97735,3.9375,80.06,-0.2116,-0.0407,0.1709,1165.224,0.124265,-434.072055,-434.063557,-434.062613,-434.104966,31.99,-1581.399236098,-1590.286646065,-1599.176566068,-1471.928408521 -gdb_125710,CC1=NOC(=N)C(N)=N1,3.17635,1.47297,1.01263,2.7196,74.78,-0.2339,-0.0542,0.1796,1117.796,0.112958,-450.133945,-450.125774,-450.12483,-450.166585,30.67,-1471.631596764,-1479.835021921,-1488.131945919,-1368.368088215 -gdb_125711,CC1=NOC(=N)C(O)=C1,3.24452,1.40002,0.98399,1.8024,74.85,-0.2338,-0.0565,0.1773,1141.1808,0.112648,-453.950298,-453.942512,-453.941568,-453.982543,29.597,-1517.26656128,-1525.712204911,-1534.009128909,-1414.115376842 -gdb_125712,CC1=NOC(=N)C(O)=N1,3.10585,1.48734,1.01202,2.6781,70.48,-0.2486,-0.0713,0.1773,1101.9121,0.100677,-470.000557,-469.992763,-469.991819,-470.033144,28.906,-1400.2003647671,-1407.7518080731,-1415.4557360661,-1303.641162374 -gdb_125713,CC1=NOC(=N)C=C1N,3.08447,1.41506,0.97665,5.538,79.54,-0.2123,-0.0517,0.1606,1160.7475,0.12448,-434.061664,-434.053429,-434.052485,-434.094177,31.789,-1574.878790079,-1583.931234913,-1592.821154916,-1465.15821392 -gdb_125714,CC1=NOC(=N)N1C=O,2.32977,1.84268,1.03557,4.1726,67.34,-0.2486,-0.0473,0.2014,1068.7602,0.100217,-470.016056,-470.008095,-470.007151,-470.048773,28.747,-1409.926126758,-1417.372776061,-1425.076704054,-1313.448500535 -gdb_125715,CC1=NOC(=N)N=C1C,2.99597,1.46788,0.99735,4.7099,77.44,-0.2479,-0.0853,0.1627,1153.082,0.122986,-434.056516,-434.048059,-434.047115,-434.090499,31.046,-1571.648373747,-1580.561511583,-1589.451431586,-1462.850235818 -gdb_125716,CC1=NOC(=N)N=C1N,3.11697,1.47974,1.00991,6.2461,74.77,-0.2305,-0.0658,0.1647,1116.3409,0.11241,-450.121996,-450.11366,-450.112716,-450.155026,31.074,-1464.133491723,-1472.233377895,-1480.530301893,-1361.114711684 -gdb_125717,CC1=NOC(=N)NC1=N,3.19107,1.45566,1.00583,1.5293,74.42,-0.2542,-0.0609,0.1933,1118.1563,0.113069,-450.122367,-450.114326,-450.113382,-450.155222,29.996,-1464.366297562,-1472.651298889,-1480.948222887,-1361.237703448 -gdb_125718,CC1=NOC(=N)NC1=O,3.19826,1.46286,1.00998,1.0189,68.98,-0.2653,-0.0752,0.1901,1098.1738,0.100786,-470.023221,-470.015301,-470.014357,-470.056022,29.024,-1414.422228743,-1421.894605915,-1429.598533908,-1317.997313276 -gdb_125719,CC1=NOC(=N)OC1=O,3.23726,1.49781,1.03052,2.9743,65.21,-0.2844,-0.0942,0.1902,1069.392,0.087475,-489.885193,-489.877291,-489.876347,-489.918645,28.132,-1340.079354986,-1346.674474576,-1353.785406564,-1250.8005120111 -gdb_125720,Cc1nc(on1)C(=N)N,4.26195,1.1261,0.89672,4.2428,71.09,-0.2541,-0.0524,0.2017,1246.4296,0.113176,-450.144625,-450.136275,-450.135331,-450.17791,30.314,-1478.333392884,-1486.42449393,-1494.721417928,-1375.47462764 -gdb_125721,Cc1nc(on1)C(=O)N,4.37247,1.10991,0.89011,4.555,65.54,-0.2752,-0.0628,0.2124,1233.0349,0.100905,-470.047571,-470.039242,-470.038298,-470.081041,29.408,-1429.702072893,-1436.9177988841,-1444.621726877,-1333.696960947 -gdb_125722,Cc1nc(on1)C2CC2,5.63293,0.98261,0.90053,1.8143,76.52,-0.2609,-0.0128,0.2481,1318.6245,0.136577,-418.015438,-418.007335,-418.006391,-418.048705,29.669,-1694.475730389,-1704.500186664,-1713.983102672,-1578.850922049 -gdb_125723,CC1=NOC(=N1)C1CN1,5.7722,0.98971,0.90418,1.0788,73.07,-0.2574,-0.0263,0.2311,1287.1421,0.125383,-434.052574,-434.044626,-434.043682,-434.085723,28.662,-1569.174733269,-1578.407273186,-1587.297193189,-1459.853252834 -gdb_125724,CC1=NOC(=N1)C1CO1,5.9066,0.98206,0.89678,2.1974,68.97,-0.2777,-0.0333,0.2444,1277.5948,0.112358,-453.929392,-453.921504,-453.92056,-453.962641,27.952,-1504.147858126,-1512.529495839,-1520.826419837,-1401.626692724 -gdb_125725,Cc1nc(on1)N2CC2,4.89153,1.08512,0.93029,2.761,73.07,-0.2445,-0.0021,0.2423,1248.2359,0.124892,-434.050395,-434.042422,-434.041478,-434.083616,28.697,-1567.807391158,-1577.02424335,-1585.914163353,-1458.531091371 -gdb_125726,CC1=NOC(=O)C(=N)N1,3.17269,1.46157,1.00693,4.9651,68.75,-0.2563,-0.0597,0.1966,1103.0172,0.101186,-470.02032,-470.012446,-470.011502,-470.052966,28.915,-1412.6018251341,-1420.1030677201,-1427.806995713,-1316.0796457721 -gdb_125727,CC1=NOC(=O)C(=N)O1,3.19027,1.50649,1.02984,3.1059,64.07,-0.2856,-0.0774,0.2082,1070.7608,0.088127,-489.884649,-489.8769,-489.875955,-489.917393,27.852,-1339.7379900901,-1346.429118557,-1353.539423036,-1250.014870743 -gdb_125728,Cc1[nH]c(=O)c(=O)on1,3.11846,1.46935,1.00505,6.3533,64.13,-0.2736,-0.0726,0.201,1088.7899,0.088541,-489.91108,-489.903302,-489.902358,-489.943747,28.135,-1356.3236804691,-1362.996611175,-1370.107543163,-1266.552242929 -gdb_125729,Cc1noc(=O)c(=O)o1,3.14474,1.51231,1.02775,4.5837,59.85,-0.2957,-0.093,0.2026,1057.3321,0.0754,-509.777036,-509.769326,-509.768381,-509.809885,27.245,-1284.4808025681,-1290.307851142,-1296.825159616,-1201.561135799 -gdb_125730,Cc1cc(noc1=O)C,3.05755,1.38991,0.96692,5.3391,76.04,-0.2592,-0.0747,0.1844,1185.5194,0.122882,-437.912525,-437.904081,-437.903137,-437.9456,30.952,-1642.1678351671,-1651.0897581291,-1659.9796781321,-1533.1601092321 -gdb_125731,Cc1c(=O)onc(n1)C,3.04544,1.46324,1.00051,3.4849,71.79,-0.2588,-0.0948,0.1641,1138.3206,0.110764,-453.96121,-453.952853,-453.951909,-453.994344,30.202,-1524.113939488,-1532.20127548,-1540.498199478,-1421.520610551 -gdb_125732,Cc1cc(c(=O)on1)N,3.21596,1.39907,0.981,5.7194,74.34,-0.2283,-0.053,0.1752,1144.5248,0.112072,-453.972024,-453.963672,-453.962728,-454.004824,31.002,-1530.899821814,-1538.990295351,-1547.287219349,-1428.096904871 -gdb_125733,Cc1nc(c(=O)on1)N,3.21177,1.47221,1.01584,4.2485,69.23,-0.2516,-0.0681,0.1835,1097.7446,0.100775,-470.031832,-470.023821,-470.022877,-470.064306,29.714,-1419.8257087421,-1427.240982595,-1434.944910588,-1323.195597832 -gdb_125734,Cc1cc(c(=O)on1)O,3.26673,1.40235,0.98719,3.8752,69.09,-0.255,-0.0707,0.1843,1121.2147,0.100527,-473.848366,-473.840731,-473.839787,-473.880518,28.595,-1465.574252387,-1473.226097133,-1480.930025126,-1369.102273745 -gdb_125735,Cc1nc(c(=O)on1)O,3.27246,1.47383,1.02261,1.8697,64.25,-0.2762,-0.0887,0.1875,1075.6186,0.088861,-489.903197,-489.895716,-489.894772,-489.935281,27.59,-1351.377027022,-1358.236327901,-1365.347259889,-1261.239751735 -gdb_125736,Cc1c(cc(=O)on1)N,3.10875,1.41382,0.97822,7.5216,73.22,-0.2388,-0.0602,0.1787,1138.2668,0.112287,-453.965865,-453.957763,-453.956819,-453.998251,30.889,-1527.0349938831,-1535.28234467,-1543.579268668,-1423.972288214 -gdb_125737,Cc1noc(=O)n1C=O,2.36205,1.8423,1.04178,5.7855,61.83,-0.2783,-0.0598,0.2185,1048.2507,0.0882,-489.921425,-489.913601,-489.912657,-489.954097,27.651,-1362.8152610741,-1369.4593263661,-1376.5702583541,-1273.046961079 -gdb_125738,Cc1c(noc(=O)n1)C,3.02167,1.46644,0.99952,6.3404,71.11,-0.2683,-0.0973,0.171,1131.2289,0.110886,-453.959165,-453.950901,-453.949957,-453.9925,30.031,-1522.830683583,-1530.976377912,-1539.27330191,-1420.363483955 -gdb_125739,Cc1c(nc(=O)on1)N,3.14085,1.47997,1.01235,7.9756,68.56,-0.2605,-0.0742,0.1862,1094.0715,0.10033,-470.027671,-470.019461,-470.018517,-470.060571,30.028,-1417.214643793,-1424.505043355,-1432.208971348,-1320.851851717 -gdb_125740,CC1=NOC(=O)NC1=N,3.20925,1.45326,1.00648,3.4549,68.52,-0.2837,-0.0692,0.2145,1097.4931,0.101121,-470.026814,-470.01902,-470.018076,-470.059376,28.771,-1416.6768685801,-1424.2283118861,-1431.932239879,-1320.101978462 -gdb_125741,CC1=NOC(=O)OC1=N,3.23072,1.49064,1.02646,3.3493,64.77,-0.3013,-0.0856,0.2157,1068.7976,0.087918,-489.894904,-489.88716,-489.886216,-489.927709,27.847,-1346.1730948851,-1352.867360897,-1359.978292885,-1256.488253587 -gdb_125742,Cc1c(noc1C#C)C,3.30422,1.2757,0.93099,3.2952,82.98,-0.2392,-0.037,0.2022,1221.003,0.122211,-400.730215,-400.721262,-400.720318,-400.763841,32.393,-1664.44252214,-1673.04567053,-1681.935590533,-1556.036577336 -gdb_125743,Cc1c(c(on1)C#C)N,3.42389,1.2812,0.93886,4.0508,80.98,-0.2117,-0.0308,0.1809,1192.1422,0.111387,-416.77577,-416.767019,-416.766074,-416.808976,32.263,-1544.4245232911,-1552.265248246,-1560.561544735,-1442.132398674 -gdb_125744,Cc1c(noc1C#N)C,3.29738,1.28318,0.93443,4.8891,76.25,-0.274,-0.062,0.212,1193.3284,0.111876,-416.830955,-416.822368,-416.821424,-416.864399,30.313,-1579.0536074561,-1586.997243887,-1595.294167885,-1476.910829981 -gdb_125745,Cc1c(c(on1)C#N)N,3.42482,1.28781,0.94224,5.6622,74.21,-0.2383,-0.0534,0.1849,1164.4671,0.101107,-432.877867,-432.86951,-432.868566,-432.910861,30.18,-1459.88713832,-1467.085921568,-1474.789849561,-1363.839355762 -gdb_125746,Cc1c(c(on1)C)C#C,1.97774,1.87337,0.9737,2.4475,80.7,-0.2348,-0.0183,0.2166,1175.649,0.122022,-400.736812,-400.727726,-400.726782,-400.770797,32.623,-1668.582199013,-1677.101888706,-1685.991808709,-1560.40152994 -gdb_125747,Cc1c(c(on1)C)C#N,1.9667,1.90127,0.97847,1.633,74.8,-0.2705,-0.0404,0.2301,1150.0415,0.111835,-416.841729,-416.833019,-416.832075,-416.875646,30.382,-1585.814389422,-1593.680842246,-1601.977766244,-1483.968423704 -gdb_125748,Cc1c(c(on1)C)CO,2.0843,1.6121,0.95424,1.9826,75.23,-0.2435,-0.0052,0.2383,1226.9371,0.146345,-439.093566,-439.084097,-439.083153,-439.128234,33.654,-1755.4300721221,-1765.485903847,-1775.56181586,-1634.0510062521 -gdb_125749,Cc1c(noc1C=O)C,3.24544,1.2399,0.90725,5.4462,76.1,-0.2662,-0.0751,0.191,1239.3248,0.122403,-437.904232,-437.895318,-437.894374,-437.938252,31.105,-1636.96390303,-1645.590896762,-1654.480816765,-1528.5491731 -gdb_125750,Cc1c(c(on1)C=O)N,3.38701,1.23852,0.91277,6.5196,74.71,-0.2353,-0.066,0.1693,1211.1475,0.11169,-453.951427,-453.942837,-453.941892,-453.984658,30.956,-1517.9750189411,-1525.916145336,-1534.212441825,-1415.442558377 -gdb_125751,Cc1cc(on1)CC#C,4.01645,0.97602,0.79287,2.598,76.81,-0.2528,-0.0055,0.2473,1394.4362,0.122618,-400.721527,-400.712795,-400.711851,-400.755802,31.497,-1658.990723948,-1667.732551827,-1676.62247183,-1550.992032485 -gdb_125752,Cc1nc(on1)CC#C,5.11385,0.91706,0.85913,1.3865,72.8,-0.2762,-0.0217,0.2545,1348.7156,0.111239,-416.786847,-416.778293,-416.777349,-416.821277,30.295,-1551.3754404841,-1559.339784712,-1567.63670871,-1449.851386883 -gdb_125753,Cc1cc(on1)CC#N,4.05777,0.97812,0.79589,0.9998,72.02,-0.2696,-0.0214,0.2482,1362.4246,0.112294,-416.827465,-416.819092,-416.818148,-416.861619,29.434,-1576.8636010461,-1584.941524403,-1593.238448401,-1475.166354961 -gdb_125754,Cc1nc(on1)CC#N,5.12941,0.91445,0.8602,3.9572,68.02,-0.2992,-0.0399,0.2593,1321.9384,0.100886,-432.891503,-432.883319,-432.882375,-432.925731,28.254,-1468.443851044,-1475.751193349,-1483.455121342,-1373.170414592 -gdb_125755,Cc1cc(on1)CC=O,4.89693,0.82691,0.77201,2.4064,73.76,-0.2515,-0.0397,0.2118,1466.1699,0.122562,-437.900488,-437.891738,-437.890794,-437.935539,30.359,-1634.614509334,-1643.344414542,-1652.234334545,-1526.846741183 -gdb_125756,Cc1nc(on1)CC=O,4.60504,0.87782,0.78447,2.1735,68.75,-0.2683,-0.0452,0.2232,1413.5244,0.111009,-453.967067,-453.958477,-453.957533,-454.002172,29.246,-1527.789259701,-1535.730386096,-1544.027310094,-1426.432751003 -gdb_125757,Cc1cc(on1)CCO,5.87007,0.74185,0.69538,2.446,75.94,-0.2496,-0.002,0.2476,1624.9448,0.146788,-439.088722,-439.079413,-439.078469,-439.123837,32.789,-1752.3904185261,-1762.546651691,-1772.622563704,-1631.291849179 -gdb_125758,Cc1nc(on1)CCO,4.62722,0.82469,0.70916,2.5187,70.79,-0.2757,-0.0143,0.2614,1548.4039,0.135144,-455.156653,-455.147482,-455.146538,-455.191985,31.712,-1646.4135610611,-1655.767210215,-1665.250126223,-1531.828535134 -gdb_125759,CC1=NOC(C[NH3+])=C1[O-],2.90613,0.94287,0.71774,1.57,77.8,-0.2515,-0.0952,0.1563,1567.2332,0.130323,-455.126199,-455.114865,-455.113921,-455.164169,37.695,-1627.303401975,-1635.299749162,-1644.78266517,-1514.37374479 -gdb_125760,Cc1c(noc1CO)C,2.92039,1.25364,0.91894,2.1582,75.29,-0.2434,-0.0063,0.2371,1268.8568,0.146382,-439.09178,-439.082327,-439.081383,-439.126356,33.649,-1754.3093410481,-1764.375212917,-1774.45112493,-1632.87254435 -gdb_125761,Cc1c(c(on1)CO)N,2.999,1.27986,0.93429,2.9489,72.48,-0.2085,-0.0026,0.2059,1230.3903,0.13585,-455.137117,-455.128019,-455.127075,-455.171014,33.148,-1634.154545237,-1643.554002548,-1653.036918556,-1518.669043895 -gdb_125762,Cc1c(c(on1)N)C#C,2.02452,1.88345,0.98231,3.0174,77.78,-0.2095,0.0063,0.2158,1141.7916,0.111273,-416.789253,-416.780454,-416.77951,-416.822477,32.656,-1552.885227138,-1560.695831661,-1568.992755659,-1450.604397683 -gdb_125763,Cc1c(c(on1)N)C#N,2.0185,1.9077,0.98719,2.648,71.85,-0.2378,-0.0123,0.2255,1115.8583,0.101098,-432.895819,-432.887407,-432.886463,-432.928858,30.47,-1471.152179888,-1478.316450141,-1486.020378134,-1375.132635235 -gdb_125764,Cc1c(c(on1)N)C=O,2.43545,1.65936,0.99303,0.4308,71.79,-0.2292,-0.0352,0.194,1121.6907,0.111795,-453.977536,-453.968887,-453.967943,-454.01096,30.952,-1534.358651422,-1542.262754786,-1550.559678784,-1431.947300095 -gdb_125765,Cc1c(c(on1)N)CO,2.20571,1.60463,0.96995,2.6546,72.15,-0.2102,0.0168,0.227,1186.3147,0.135995,-455.147022,-455.138054,-455.13711,-455.1806,33.139,-1640.370021882,-1649.851055363,-1659.333971371,-1524.684345169 -gdb_125766,CC1=NOC(N)=CC1=N,3.21649,1.38637,0.97525,3.9187,79.08,-0.2138,-0.0337,0.1801,1164.0254,0.12448,-434.061197,-434.052869,-434.051924,-434.093844,31.806,-1574.585743376,-1583.579829873,-1592.469122367,-1464.949253423 -gdb_125767,Cc1c(=O)cc(on1)N,3.22829,1.39278,0.97936,4.068,73.53,-0.2335,-0.0447,0.1888,1142.6088,0.111924,-453.958836,-453.950552,-453.949608,-453.991505,31.104,-1522.624233122,-1530.757377271,-1539.054301269,-1419.7391125 -gdb_125768,CC1=NOC(N)=NC1=N,3.24351,1.45293,1.00998,3.1369,73.59,-0.2413,-0.0431,0.1981,1117.3441,0.11302,-450.132796,-450.124574,-450.12363,-450.165556,30.755,-1470.910588923,-1479.082011121,-1487.378935119,-1367.722381454 -gdb_125769,Cc1c(=O)nc(on1)N,3.26886,1.45896,1.01515,3.86,68.04,-0.2471,-0.0551,0.192,1096.1808,0.100215,-470.028008,-470.019685,-470.01874,-470.06106,30.162,-1417.426114326,-1424.645605371,-1432.348905855,-1321.158703618 -gdb_125770,Cc1nc(on1)N=CN,7.25113,0.84437,0.75986,4.6305,77.8,-0.2316,-0.0346,0.197,1446.2199,0.112634,-450.151981,-450.143172,-450.142228,-450.186633,30.433,-1482.949349088,-1490.752423503,-1499.049347501,-1380.948388647 -gdb_125771,Cc1cc(on1)NC=N,5.71516,0.94608,0.81583,5.3452,78.67,-0.2167,-0.0079,0.2087,1371.5605,0.124525,-434.066473,-434.057857,-434.056913,-434.10075,30.809,-1577.89648086,-1586.709844765,-1595.599764768,-1469.282830577 -gdb_125772,Cc1nc(on1)NC=N,5.82972,0.98087,0.844,4.0003,73.06,-0.2421,-0.0201,0.2221,1318.0505,0.113457,-450.139481,-450.131184,-450.13024,-450.173084,29.321,-1475.105486588,-1483.229845611,-1491.526769609,-1372.446269206 -gdb_125773,Cc1cc(on1)NC=O,5.78183,0.94749,0.81822,5.9532,73.55,-0.2354,-0.024,0.2114,1343.8861,0.112247,-453.967566,-453.959188,-453.958244,-454.001664,29.583,-1528.102386692,-1536.176544995,-1544.473468993,-1426.113976431 -gdb_125774,Cc1nc(on1)NC=O,5.89574,0.98265,0.8467,4.2061,68.05,-0.2627,-0.0371,0.2256,1290.5715,0.101082,-470.039103,-470.03102,-470.030075,-470.072542,28.181,-1424.388326681,-1431.758419886,-1439.46172037,-1328.363761956 -gdb_125775,CC1=NOC([O-])=C1C[NH3+],2.38462,1.56566,0.97166,6.0517,71.27,-0.215,0.0217,0.2366,1182.1695,0.136887,-455.149434,-455.140924,-455.13998,-455.182597,31.544,-1641.88357359,-1651.652006193,-1661.134922201,-1525.937480642 -gdb_125776,CC1=NOC(O)=CC1=N,3.23095,1.3889,0.97714,2.0683,74.05,-0.2274,-0.0435,0.1839,1140.2252,0.11219,-453.939231,-453.931233,-453.930289,-453.971685,30.286,-1510.3219191771,-1518.6345309,-1526.931454898,-1407.30188412 -gdb_125777,CC1=NOC(O)=NC1=N,3.26696,1.45077,1.01086,1.9998,68.82,-0.2586,-0.0556,0.203,1096.2625,0.100881,-470.006335,-469.998543,-469.997599,-470.038842,28.941,-1403.826111769,-1411.378810093,-1419.082738086,-1307.216708656 -gdb_125778,Cc1c(=O)nc(on1)O,3.29568,1.45511,1.01571,3.7023,63.43,-0.2629,-0.0701,0.1928,1076.024,0.088273,-489.899603,-489.891883,-489.890938,-489.932174,28.13,-1349.1217596761,-1355.831085904,-1362.941390383,-1259.290081272 -gdb_125779,CC1=NOC(OC=N)=C1,7.28997,0.84331,0.76086,1.252,73.74,-0.2439,-0.0193,0.2245,1440.1616,0.111648,-453.940109,-453.931633,-453.930689,-453.974517,29.556,-1510.8728720791,-1518.8855345,-1527.182458498,-1409.078989608 -gdb_125780,CC1=NOC(OC=N)=N1,7.26333,0.87785,0.78702,1.7001,68.59,-0.2728,-0.0322,0.2406,1383.9779,0.100193,-470.006943,-469.998637,-469.997693,-470.04175,28.312,-1404.207637241,-1411.437795939,-1419.141723932,-1309.041504828 -gdb_125781,Cc1cc(on1)OC=O,7.18415,0.83832,0.76253,3.2634,67.86,-0.2601,-0.0339,0.2263,1412.8484,0.099307,-473.840123,-473.83188,-473.830936,-473.873912,28.58,-1460.4016957001,-1467.6720149741,-1475.375942967,-1364.956949291 -gdb_125782,Cc1nc(on1)OC=O,7.26513,0.87141,0.78546,2.2593,63.17,-0.2885,-0.0496,0.2389,1359.8263,0.087815,-489.905856,-489.897782,-489.896837,-489.939618,27.402,-1353.0455734531,-1359.532761495,-1366.643065974,-1263.961258268 -gdb_125783,Cc1c2c(on1)CC=C2,3.3599,1.56381,1.08144,3.0232,77.17,-0.2178,-0.0174,0.2004,1076.773,0.125563,-400.75485,-400.747606,-400.746661,-400.786466,28.001,-1679.901206355,-1689.576767626,-1698.46606012,-1570.233968461 -gdb_125784,Cc1c2cc[nH]c2on1,3.4897,1.6011,1.10508,3.2763,73.16,-0.2121,0.0073,0.2195,1036.6826,0.11474,-416.819196,-416.812025,-416.811081,-416.850627,27.77,-1571.674729125,-1580.5069183,-1588.803842298,-1468.268776033 -gdb_125785,Cc1c2ccoc2on1,3.57961,1.60331,1.11501,3.5529,68.73,-0.2307,-0.0071,0.2236,1015.8099,0.102336,-436.683874,-436.677053,-436.676109,-436.715107,26.155,-1499.029894722,-1507.193159303,-1514.897087296,-1402.237258981 -gdb_125786,Cc1c2cnoc2on1,3.62047,1.5943,1.11456,3.7478,65.17,-0.2653,-0.035,0.2304,999.0787,0.090276,-452.705399,-452.698711,-452.697767,-452.736573,25.2,-1363.9328546031,-1371.290397628,-1378.401329616,-1273.480569798 -gdb_125787,Cc1c2c(on1)C=CC2,3.36194,1.56883,1.08401,3.7097,78.03,-0.2214,-0.0331,0.1883,1072.1285,0.125673,-400.757441,-400.750234,-400.74929,-400.789024,27.873,-1681.527082174,-1691.225861278,-1700.115781281,-1571.839136483 -gdb_125788,Cc1c2c(on1)CCC2,3.1321,1.49113,1.0391,3.4158,78.42,-0.2343,0.0024,0.2367,1147.3394,0.14971,-401.963904,-401.956132,-401.955188,-401.996319,29.403,-1810.741852927,-1821.863194934,-1831.939106947,-1688.205032952 -gdb_125789,Cc1c2c(on1)NCC2,3.24146,1.51213,1.05574,3.9836,75.64,-0.2,0.0184,0.2184,1112.7963,0.138356,-418.004454,-417.996802,-417.995858,-418.036613,29.036,-1687.5831715331,-1697.890634367,-1707.373550375,-1571.263083221 -gdb_125790,Cc1c2c(on1)OCC2,3.30125,1.52122,1.06207,4.5125,70.94,-0.2163,0.0135,0.2298,1091.6911,0.125625,-437.879367,-437.871672,-437.870728,-437.912515,28.01,-1621.360891745,-1630.752818948,-1639.642738951,-1512.398973967 -gdb_125791,Cc1c2c(on1)COC2,3.27882,1.49181,1.04546,2.0248,71.33,-0.2428,-0.0093,0.2335,1099.9953,0.125389,-437.871792,-437.864153,-437.863209,-437.904297,27.883,-1616.6075110701,-1626.034578777,-1634.92449878,-1507.242105005 -gdb_125792,Cc1c2c(ocn2)on1,3.5663,1.65553,1.13865,1.8338,64.94,-0.2493,-0.0231,0.2263,983.0871,0.09069,-452.736378,-452.729707,-452.728762,-452.767569,25.044,-1383.372455914,-1390.740666592,-1397.850971071,-1292.930838762 -gdb_125793,CC1=NOC2=C1N=NO2,2.05803,1.99994,1.02074,4.8438,69.71,-0.2533,-0.1,0.1533,1053.6482,0.076389,-468.793386,-468.785685,-468.784741,-468.825983,27.193,-1270.541317642,-1276.3740137971,-1282.89194978,-1187.3593521111 -gdb_125794,Cc1c2c(cc[nH]2)on1,3.41867,1.63003,1.1114,4.8678,74.25,-0.216,-0.0067,0.2092,1031.999,0.114971,-416.818971,-416.811821,-416.810876,-416.850406,27.592,-1571.5335396,-1580.378906464,-1588.675202953,-1468.130096544 -gdb_125795,Cc1c2c(nc[nH]2)on1,3.55341,1.63753,1.12884,6.0734,69.62,-0.2328,-0.0206,0.2121,1003.4519,0.103682,-432.875078,-432.868216,-432.867272,-432.906335,26.096,-1458.137015719,-1466.273924922,-1473.977852915,-1360.999250028 -gdb_125796,Cc1c2c(on1)CCN2,3.17016,1.53832,1.06105,3.7202,75.47,-0.1991,0.001,0.2001,1109.9662,0.138341,-417.995805,-417.988165,-417.987221,-418.028015,28.874,-1682.1558461921,-1692.470839134,-1701.953755142,-1565.867760839 -gdb_125797,Cc1c2c(cn[nH]2)on1,3.49849,1.6221,1.11596,3.2878,69.62,-0.2485,-0.0316,0.2169,1010.7588,0.103625,-432.852499,-432.845603,-432.844659,-432.883785,26.176,-1443.9684900081,-1452.084063905,-1459.787991898,-1346.848922078 -gdb_125798,Cc1c2c(cco2)on1,3.41543,1.66514,1.12724,2.8625,70.16,-0.2327,-0.0258,0.2069,1007.0776,0.102523,-436.682543,-436.675732,-436.674788,-436.71384,25.974,-1498.1946802431,-1506.364219914,-1514.068147907,-1401.442205078 -gdb_125799,Cc1c2c(nco2)on1,3.55017,1.66826,1.14301,3.6462,65.65,-0.2513,-0.0423,0.209,980.1865,0.091062,-452.738017,-452.731404,-452.73046,-452.769195,24.718,-1384.4009431651,-1391.805549365,-1398.916481353,-1293.951168396 -gdb_125800,Cc1c2c(on1)CCO2,3.17435,1.57071,1.07306,3.0629,71.75,-0.213,-0.0053,0.2077,1085.3939,0.125424,-437.869804,-437.86215,-437.861205,-437.902409,28.091,-1615.360023178,-1624.77767825,-1633.666970744,-1506.057368013 -gdb_125801,Cc1c2c(on1)OCO2,3.36211,1.59307,1.09877,3.177,64.33,-0.2091,-0.0014,0.2076,1030.4016,0.101173,-473.779171,-473.771806,-473.770862,-473.811234,26.856,-1422.1537671321,-1429.9750393081,-1437.6789673011,-1325.625940189 -gdb_125802,Cc1c2c(cno2)on1,3.48016,1.65181,1.128,0.7446,66.21,-0.2667,-0.0573,0.2094,989.4132,0.090417,-452.699007,-452.692338,-452.691394,-452.73023,25.01,-1359.921817075,-1367.291282771,-1374.402214759,-1269.500280211 -gdb_125803,Cc1c2c(nno2)on1,3.58459,1.65517,1.14036,2.9658,63.24,-0.2792,-0.0858,0.1934,965.6678,0.077452,-468.736596,-468.729854,-468.728909,-468.76785,24.912,-1234.9050815321,-1241.3395588181,-1247.856867292,-1150.8803714141 -gdb_125804,Cc1noc2n1ccn2,3.49537,1.74891,1.17422,5.0165,68.61,-0.233,-0.0211,0.212,972.2141,0.103095,-432.876879,-432.870136,-432.869192,-432.908001,25.739,-1459.267159428,-1467.478742202,-1475.182670195,-1362.044680022 -gdb_125805,Cc1noc2n1ncn2,3.48814,1.80887,1.20006,3.1012,64.51,-0.2733,-0.0354,0.2379,940.8429,0.091684,-448.918965,-448.912395,-448.911451,-448.950086,24.359,-1337.072331858,-1344.503293436,-1351.614225424,-1246.22659891 -gdb_125806,Cc1noc2n1cnn2,3.54782,1.73965,1.17587,6.1601,64.35,-0.2598,-0.0422,0.2177,954.339,0.090934,-448.90373,-448.897114,-448.89617,-448.934812,24.802,-1327.512232243,-1334.914328407,-1342.025260395,-1236.642026444 -gdb_125807,Cc1noc2n1nnn2,3.53813,1.79392,1.19927,4.8633,60.98,-0.2944,-0.0636,0.2308,925.7898,0.078592,-464.924785,-464.918261,-464.917317,-464.955889,23.886,-1192.120262894,-1198.690909633,-1205.208845616,-1107.6412362601 -gdb_125808,CC1=NOC=C(N)C1=N,2.43162,1.77637,1.03562,3.5135,78.02,-0.2143,-0.0431,0.1712,1102.8692,0.124967,-434.047648,-434.039476,-434.038532,-434.080121,31.297,-1566.083623935,-1575.175601836,-1584.065521839,-1456.337947416 -gdb_125809,Cc1c(=O)c(con1)N,2.43837,1.81103,1.04689,2.5075,73.84,-0.2208,-0.0588,0.162,1077.2856,0.112446,-453.94865,-453.940531,-453.939587,-453.981122,30.611,-1516.232426448,-1524.469109582,-1532.76603358,-1413.223686553 -gdb_125810,Cc1c(con1)C(=N)N,2.67394,1.49682,0.97875,4.4195,73.48,-0.2478,-0.025,0.2227,1152.6204,0.125154,-434.077517,-434.069165,-434.06822,-434.110744,31.061,-1584.826690256,-1593.805716537,-1602.695009031,-1475.554155523 -gdb_125811,Cc1c(con1)C(=O)N,2.72181,1.49225,0.9795,3.6809,68.38,-0.2633,-0.036,0.2273,1132.027,0.112751,-453.982293,-453.97393,-453.972986,-454.015784,30.335,-1537.3437117351,-1545.427282673,-1553.724206671,-1434.974403511 -gdb_125812,Cc1c(con1)C2CC2,2.89194,1.31892,0.96625,3.3063,77.54,-0.2447,-0.0006,0.2442,1221.6674,0.147999,-401.939305,-401.930988,-401.930043,-401.972992,30.795,-1795.305759036,-1806.085108638,-1816.160393142,-1673.567130509 -gdb_125813,CC1=NOC=C1C1CN1,2.91612,1.33284,0.9711,1.9358,73.9,-0.2488,-0.0098,0.239,1191.0263,0.136752,-417.977381,-417.969154,-417.96821,-418.011574,29.815,-1670.594620376,-1680.541265535,-1690.024181543,-1555.55088537 -gdb_125814,CC1=NOC=C1C1CO1,3.00575,1.29322,0.96363,2.9631,70.94,-0.2529,-0.01,0.2429,1188.1393,0.123957,-437.860249,-437.852199,-437.851254,-437.893698,29.027,-1609.3641746831,-1618.533336191,-1627.422628685,-1500.591137114 -gdb_125815,Cc1c(con1)CC#C,2.96029,1.22483,0.9707,2.8768,75.39,-0.2574,-0.0069,0.2505,1204.0321,0.122904,-400.716688,-400.708046,-400.707102,-400.750569,31.393,-1655.954207897,-1664.752511586,-1673.642431589,-1547.708277888 -gdb_125816,Cc1c(con1)CC#N,3.00449,1.2317,0.96976,3.5185,70.56,-0.2744,-0.0216,0.2528,1176.2228,0.112659,-416.823604,-416.815358,-416.814414,-416.857297,29.276,-1574.440788797,-1582.598405797,-1590.895329795,-1472.454261063 -gdb_125817,Cc1c(con1)CC=O,2.99916,1.19755,0.93395,2.6957,71.38,-0.2543,-0.0399,0.2143,1215.5701,0.122864,-437.896258,-437.887603,-437.886659,-437.930978,30.191,-1631.960146264,-1640.749664827,-1649.63958483,-1523.984672634 -gdb_125818,Cc1c(con1)CCO,3.10112,0.98399,0.79544,2.8977,73.86,-0.2524,-0.0036,0.2488,1414.8892,0.146821,-439.083161,-439.073896,-439.072952,-439.118249,32.733,-1748.9008409771,-1759.084684538,-1769.160596551,-1627.785328887 -gdb_125819,Cc1c(con1)N2CC2,2.92674,1.43013,1.01363,3.6342,75.04,-0.2214,-0.0004,0.221,1152.4859,0.136182,-417.971098,-417.962999,-417.962055,-418.00419,29.921,-1666.651981329,-1676.67894764,-1686.161863648,-1550.917358914 -gdb_125820,Cc1c(con1)NC=N,3.09118,1.27387,0.90723,5.0132,74.67,-0.2157,-0.002,0.2137,1228.1691,0.125006,-434.067449,-434.059035,-434.058091,-434.100803,30.655,-1578.5089296441,-1587.449050367,-1596.33897037,-1469.316088554 -gdb_125821,Cc1c(con1)NC=O,3.11369,1.27612,0.9103,4.583,69.9,-0.2352,-0.0159,0.2192,1202.2725,0.11274,-453.968477,-453.960302,-453.959358,-454.001755,29.368,-1528.6740473911,-1536.875590021,-1545.172514019,-1426.17107975 -gdb_125822,CC1=NOC=C1OC=N,3.29482,1.12571,0.85811,2.2045,70.68,-0.2527,-0.0187,0.234,1279.7313,0.111756,-453.930628,-453.922244,-453.9213,-453.964661,29.438,-1504.9234592501,-1512.993852499,-1521.290776497,-1402.894260904 -gdb_125823,Cc1c(con1)OC=O,3.26574,1.12482,0.86383,0.6796,65.53,-0.2705,-0.026,0.2444,1249.6594,0.099416,-473.832729,-473.824505,-473.82356,-473.866645,28.457,-1455.761894154,-1463.0441360991,-1470.747436583,-1360.3968413881 -gdb_125824,CC1=NON=C(C)C1=N,2.49268,1.73764,1.03701,2.6121,76.92,-0.2564,-0.0701,0.1863,1113.8258,0.123029,-434.015757,-434.007459,-434.006515,-434.048563,31.093,-1546.071734416,-1555.084646183,-1563.974566186,-1436.535018394 -gdb_125825,Cc1c(=O)c(non1)C,2.50207,1.75291,1.04399,0.9875,72.03,-0.2556,-0.0877,0.1679,1093.6519,0.110268,-453.909313,-453.90091,-453.899966,-453.942442,30.448,-1491.548104915,-1499.606575493,-1507.903499491,-1388.951638433 -gdb_125826,CC1=NON=C(N)C1=N,2.505,1.77965,1.05055,3.2213,74.31,-0.2401,-0.0679,0.1722,1076.8841,0.112592,-450.069016,-450.060985,-450.060041,-450.10145,30.568,-1430.888064903,-1439.17934132,-1447.476265318,-1327.4952895 -gdb_125827,Cc1c(=O)c(non1)N,2.50827,1.81594,1.06069,1.909,69.8,-0.2452,-0.0835,0.1617,1052.3176,0.099757,-469.967391,-469.959236,-469.958292,-469.999981,30.24,-1379.388401273,-1386.71331383,-1394.417241823,-1282.831081407 -gdb_125828,Cc1c(non1)C(=N)N,2.68579,1.56462,0.99552,3.4422,69.67,-0.2555,-0.0537,0.2018,1118.9076,0.112782,-450.106791,-450.09843,-450.097486,-450.140043,30.562,-1454.592217378,-1462.676415825,-1470.973339823,-1351.712744337 -gdb_125829,Cc1c(non1)C(=O)N,2.72447,1.55646,0.9966,2.0206,64.49,-0.2764,-0.0652,0.2112,1099.5582,0.100453,-470.010161,-470.001787,-470.000843,-470.043707,29.651,-1406.226961203,-1413.414449289,-1421.118377282,-1310.269539941 -gdb_125830,Cc1c(non1)C2CC2,3.01648,1.29596,0.98204,4.1102,74.98,-0.2669,-0.0342,0.2328,1205.4746,0.135962,-417.968657,-417.960451,-417.959507,-418.002662,29.878,-1665.12023186,-1675.080054708,-1684.562970716,-1549.958525162 -gdb_125831,CC1=NON=C1C1CN1,3.04458,1.31671,0.98877,3.1675,71.35,-0.255,-0.044,0.211,1172.9052,0.124891,-434.007373,-433.999372,-433.998428,-434.040819,28.82,-1540.81069896,-1550.0099809,-1558.899900903,-1431.675588698 -gdb_125832,CC1=NON=C1C1CO1,3.15263,1.40057,1.04268,3.4486,67.06,-0.2866,-0.0438,0.2428,1096.8892,0.112033,-453.886515,-453.878696,-453.877752,-453.919492,28.136,-1477.242154733,-1485.667090567,-1493.964014565,-1374.550306883 -gdb_125833,Cc1c(non1)CC#C,2.98181,1.26567,0.98593,3.7473,71.57,-0.2828,-0.0394,0.2434,1170.4106,0.110773,-416.744153,-416.73563,-416.734685,-416.777991,30.506,-1524.584571238,-1532.568368245,-1540.864664734,-1422.689032309 -gdb_125834,Cc1c(non1)CC#N,3.04743,1.27456,0.98227,2.9286,66.76,-0.3116,-0.0552,0.2564,1142.6737,0.100471,-432.84953,-432.841404,-432.84046,-432.883154,28.418,-1442.105415787,-1449.449153614,-1457.153081607,-1346.452963899 -gdb_125835,Cc1c(non1)CC=O,2.95724,1.24234,0.95731,2.1198,67.55,-0.2719,-0.0602,0.2118,1179.6792,0.11075,-453.923079,-453.914523,-453.913578,-453.957873,29.323,-1500.186393809,-1508.14885551,-1516.445151999,-1398.634729812 -gdb_125836,Cc1c(non1)CCO,3.07614,1.00518,0.80817,2.8168,70.24,-0.2776,-0.0378,0.2398,1384.1783,0.134898,-455.111314,-455.102225,-455.101281,-455.146398,31.807,-1617.96293051,-1627.368035402,-1636.85095141,-1503.222282351 -gdb_125837,Cc1c(non1)N2CC2,2.95172,1.4646,1.03581,4.2179,71.6,-0.2495,-0.0295,0.22,1122.8113,0.124212,-434.002922,-433.994926,-433.993982,-434.036109,28.975,-1538.017656401,-1547.220075886,-1556.109995889,-1428.720021308 -gdb_125838,Cc1c(non1)N=CN,3.37828,1.09449,0.83666,6.0106,74.36,-0.2335,-0.0319,0.2016,1309.2861,0.112072,-450.105234,-450.096394,-450.09545,-450.139411,30.779,-1453.615185865,-1461.398807501,-1469.695731499,-1351.316158649 -gdb_125839,Cc1c(non1)NC=N,3.17819,1.26363,0.90929,6.3985,71.64,-0.2416,-0.032,0.2095,1215.7917,0.112469,-450.088165,-450.079729,-450.078785,-450.121977,29.895,-1442.904234744,-1450.941370016,-1459.238294014,-1340.376166743 -gdb_125840,Cc1c(non1)NC=O,3.20397,1.26274,0.91093,6.5098,66.75,-0.2658,-0.0456,0.2202,1191.2459,0.100199,-469.988783,-469.980574,-469.97963,-470.022638,28.647,-1392.812073801,-1400.103100872,-1407.807028865,-1297.04855282 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-gdb_126157,CCC(C)N1C=CC=N1,3.5905,1.0018,0.91032,2.3364,84.95,-0.2349,0.0285,0.2634,1387.8754,0.183708,-383.302628,-383.29339,-383.292446,-383.337938,34.03,-2010.6806530341,-2023.5477250791,-2035.402625107,-1869.851945709 -gdb_126158,CCC(C)N1C=CN=N1,3.73273,0.96511,0.92572,4.7213,80.81,-0.2531,0.0072,0.2603,1372.2523,0.171676,-399.340023,-399.33094,-399.329996,-399.374759,33.074,-1885.542180745,-1897.6173364321,-1908.879240455,-1750.730657221 -gdb_126159,CCC(C)N1C=NC=N1,3.67997,1.0346,0.88686,3.5131,80.16,-0.2577,0.0132,0.2709,1363.095,0.172678,-399.364856,-399.355916,-399.354971,-399.399314,32.641,-1901.125111742,-1913.290001216,-1924.55127773,-1766.139140716 -gdb_126160,CCC(C)N1C=NN=C1,3.75112,0.94312,0.91033,6.3738,79.55,-0.2449,0.024,0.2689,1385.5385,0.171873,-399.352751,-399.343635,-399.342691,-399.387583,33.071,-1893.529115297,-1905.5835631871,-1916.84546721,-1758.777832637 -gdb_126161,CCC(C)N1C=NN=N1,3.73999,0.99422,0.90869,6.1807,76.33,-0.2773,-0.0087,0.2686,1348.2692,0.159721,-415.381424,-415.37244,-415.371496,-415.416666,32.078,-1762.91750951,-1774.165608335,-1784.834516353,-1634.8008795071 -gdb_126162,CCC(C)N1N=CC=N1,3.71113,0.99572,0.95395,0.7613,81.4,-0.2539,0.0043,0.2581,1348.9691,0.17226,-399.34778,-399.338721,-399.337777,-399.382647,32.8,-1890.409768058,-1902.4999839611,-1913.761887984,-1755.6804482131 -gdb_126163,CCC(C)N1N=CN=N1,3.75625,1.01257,0.94295,3.0845,77.03,-0.2834,-0.0183,0.265,1326.3535,0.160166,-415.387026,-415.378063,-415.377119,-415.422292,31.861,-1766.432814928,-1777.694091442,-1788.36299946,-1638.3312451411 -gdb_126164,CCC(C)N1N=NN=N1,3.85285,0.9924,0.94898,5.3111,73.23,-0.3124,-0.0387,0.2737,1311.2865,0.147329,-431.409276,-431.400369,-431.399425,-431.444234,31.247,-1631.790718834,-1642.197955599,-1652.2738676121,-1509.8732502421 -gdb_126165,CCC([NH3+])C1=CN=N[N-]1,4.02958,0.978,0.81222,5.8627,77.28,-0.2455,0.0082,0.2537,1405.5978,0.161362,-415.388456,-415.379561,-415.378617,-415.422625,32.695,-1767.3301527981,-1778.6340999241,-1789.303007942,-1638.540205638 -gdb_126166,CCC([NH3+])C1=NC=N[N-]1,3.97136,1.0137,0.83494,3.6691,76.84,-0.2493,0.0167,0.266,1380.8757,0.1622,-415.417744,-415.408941,-415.407997,-415.451658,32.43,-1785.7086363901,-1797.0703143441,-1807.739222362,-1656.758674435 -gdb_126167,CCC([NH3+])C1=N[N-]N=N1,4.02199,1.01051,0.83472,6.1973,73,-0.2707,-0.0054,0.2653,1361.8327,0.149403,-431.433733,-431.42501,-431.424066,-431.467664,31.771,-1647.1377064471,-1657.6604048681,-1667.736316881,-1524.5757861121 -gdb_126168,CCC(O)C1=CC=NN1,4.09676,0.98302,0.82349,3.8872,77.81,-0.229,0.0283,0.2573,1399.7926,0.160307,-419.231566,-419.222442,-419.221498,-419.266341,33.259,-1829.7553756271,-1840.916250701,-1851.585158719,-1701.705889087 -gdb_126169,CCC(O)C1=CC=NO1,4.00598,0.93451,0.91911,2.2098,74.52,-0.2606,-0.0161,0.2446,1353.8439,0.147182,-439.082793,-439.07388,-439.072936,-439.11722,32.239,-1748.6699176651,-1759.074644394,-1769.150556407,-1627.139622126 -gdb_126170,CCC(O)C1=CN=NN1,4.17079,0.97335,0.81433,4.3155,73.52,-0.255,-0.0013,0.2536,1386.5986,0.148483,-435.268016,-435.259205,-435.258261,-435.302266,32.003,-1704.0239073331,-1714.492012471,-1724.567924484,-1582.022352535 -gdb_126171,CCC(O)C1=CN=NO1,4.09428,0.92988,0.90776,3.0611,71.13,-0.2766,-0.0431,0.2335,1338.8701,0.134572,-455.124076,-455.115162,-455.114217,-455.158485,31.868,-1625.9712003681,-1635.486119335,-1644.968407834,-1510.806983634 -gdb_126172,CCC(O)C1=CNN=C1,4.01201,0.96164,0.79989,1.4688,77.19,-0.2372,0.0202,0.2575,1423.2537,0.160505,-419.228735,-419.219717,-419.218773,-419.263278,33.184,-1827.978897648,-1839.206288676,-1849.875196694,-1699.78382902 -gdb_126173,CCC(O)C1=CNN=N1,4.05063,0.94871,0.88001,4.3791,73.91,-0.2564,-0.0094,0.2471,1362.3119,0.148455,-435.2685,-435.259674,-435.25873,-435.303045,32.075,-1704.3276216891,-1714.786314192,-1724.862226205,-1582.511182046 -gdb_126174,CCC(O)C1=CON=C1,4.01212,0.95593,0.79874,2.6814,73.25,-0.2581,-0.0134,0.2447,1409.1926,0.147255,-439.078175,-439.069328,-439.068384,-439.112584,32.15,-1745.7720811031,-1756.218223426,-1766.294135439,-1624.2304904021 -gdb_126175,CCC(O)C1=CON=N1,4.05196,0.91637,0.89381,2.6529,70.3,-0.2772,-0.0457,0.2315,1354.2112,0.134737,-455.122465,-455.113637,-455.112693,-455.156899,31.648,-1624.9602833691,-1634.52916811,-1644.012084118,-1509.81175436 -gdb_126176,CCC(O)C1=NC=NO1,4.03789,0.97853,0.91623,1.5761,69.87,-0.29,-0.0292,0.2608,1316.7096,0.135692,-455.146807,-455.138022,-455.137078,-455.181459,31.106,-1640.2351074471,-1649.8309750751,-1659.313891083,-1525.2233754001 -gdb_126177,CCC(O)C1=NNC=C1,3.9809,0.98283,0.84804,3.8687,77.7,-0.2421,0.0155,0.2576,1386.3003,0.160232,-419.233097,-419.22399,-419.223046,-419.267767,33.386,-1830.716091906,-1841.887634633,-1852.556542651,-1702.600716921 -gdb_126178,CCC(O)C1=NNC=N1,3.9765,1.01285,0.86958,4.0662,73.37,-0.2551,0.0012,0.2563,1343.2696,0.148779,-435.295438,-435.286484,-435.28554,-435.329883,32.175,-1721.231459131,-1731.609830482,-1741.6857424951,-1599.352268588 -gdb_126179,CCC(O)C1=NNN=C1,4.02289,0.96551,0.86142,1.3882,73.37,-0.2604,-0.0111,0.2492,1364.7759,0.148935,-435.273237,-435.264337,-435.263393,-435.30797,32.028,-1707.300131822,-1717.712388659,-1727.788300672,-1585.601663871 -gdb_126180,CCC(O)C1=NOC=C1,3.99017,0.98069,0.84745,3.2603,73.9,-0.2647,-0.0168,0.248,1369.7355,0.147046,-439.082395,-439.07344,-439.072496,-439.116883,32.349,-1748.4201690831,-1758.798540434,-1768.874452447,-1626.928151593 -gdb_126181,CCC(O)C1=NOC=N1,3.98674,1.00913,0.86602,2.0106,69.58,-0.276,-0.0315,0.2445,1329.5538,0.135595,-455.146524,-455.137741,-455.136797,-455.18079,31.197,-1640.0575224,-1649.6546450461,-1659.1375610541,-1524.8035718791 -gdb_126182,CCC(O)C1=NON=C1,4.00096,0.97137,0.84835,2.8765,70.04,-0.2821,-0.0507,0.2314,1354.4119,0.134967,-455.105275,-455.096455,-455.095511,-455.139779,31.421,-1614.1734036591,-1623.7473084721,-1633.23022448,-1499.0688002801 -gdb_126183,CCC(O)C1=NON=N1,3.98857,1.00023,0.86413,2.1754,66.49,-0.2941,-0.0758,0.2183,1317.339,0.12253,-471.148978,-471.140229,-471.139285,-471.183362,30.81,-1492.993258142,-1501.722535841,-1510.612455844,-1384.1907276501 -gdb_126184,CCc1c(c(n[nH]1)C)C,2.8537,1.19451,0.91584,2.3386,86.47,-0.2188,0.034,0.2528,1358.807,0.182406,-383.31816,-383.307988,-383.307044,-383.353886,36.281,-2020.427122822,-2032.7081014611,-2044.563001489,-1879.8594592411 -gdb_126185,CCc1c(c(no1)C)C,2.92324,1.19765,0.91327,3.1744,82.95,-0.2366,0.0048,0.2414,1345.9824,0.169511,-403.17381,-403.163939,-403.162994,-403.209156,35.12,-1942.1171371671,-1953.6984432711,-1964.959719785,-1808.0485842991 -gdb_126186,CCc1c(c(n[nH]1)N)C,2.87074,1.21067,0.92361,2.0713,83.07,-0.1935,0.0384,0.2318,1320.626,0.171627,-399.366725,-399.356714,-399.35577,-399.402128,36.131,-1902.297926063,-1913.7907533981,-1925.052657421,-1767.9049510421 -gdb_126187,CCc1c(c(no1)N)C,2.94528,1.21408,0.92035,3.3161,79.55,-0.224,0.0129,0.2369,1307.5751,0.15895,-419.223352,-419.213758,-419.212814,-419.258206,34.759,-1824.601016701,-1835.466962545,-1846.135870563,-1696.6011033721 -gdb_126188,CCc1c(c(n[nH]1)O)C,2.88149,1.21703,0.92675,2.2545,78.78,-0.2099,0.0329,0.2427,1294.4776,0.159278,-419.247414,-419.237668,-419.236724,-419.282854,34.924,-1839.7001382591,-1850.4707027351,-1861.139610753,-1712.0679452041 -gdb_126189,CCc1c(c(no1)O)C,2.9517,1.21864,0.92331,2.1129,75.5,-0.24,0.006,0.246,1283.2261,0.146661,-439.102543,-439.093209,-439.092265,-439.137459,33.41,-1761.0632204151,-1771.2037658551,-1781.279677868,-1639.8397767771 -gdb_126190,CCc1c(cnn1C)C,1.86888,1.78713,0.99314,2.5328,86.42,-0.2178,0.0285,0.2463,1261.0619,0.18249,-383.308785,-383.298647,-383.297702,-383.344953,35.514,-2014.5442259471,-2026.8465398921,-2038.700812411,-1874.2539213441 -gdb_126191,CCc1cnn(c1C)C,2.91312,1.20932,0.92937,2.5187,86.79,-0.2188,0.0304,0.2492,1339.8178,0.182502,-383.309539,-383.299476,-383.298531,-383.345604,35.484,-2015.017367733,-2027.3667448531,-2039.221017372,-1874.662429703 -gdb_126192,CCc1c(n(nn1)C)C,2.99192,1.21586,0.93534,4.5373,83,-0.2335,0.0102,0.2437,1319.5406,0.170575,-399.350636,-399.340783,-399.339839,-399.386313,34.558,-1892.201933762,-1903.793907519,-1915.055811542,-1757.980896207 -gdb_126193,CCc1c(nnn1C)C,1.92592,1.76069,0.99888,4.6554,82.38,-0.2324,0.0091,0.2415,1240.3055,0.170502,-399.34975,-399.339829,-399.338885,-399.38545,34.6,-1891.645960788,-1903.1952639331,-1914.457167956,-1757.4393559401 -gdb_126194,CCc1c([nH]nc1C)C,1.82291,1.74192,0.96471,2.3238,86.08,-0.2194,0.0332,0.2525,1289.7368,0.182397,-383.317884,-383.307733,-383.306789,-383.353501,36.278,-2020.253930338,-2032.548086666,-2044.402986694,-1879.6178682761 -gdb_126195,CCc1c([nH]nc1N)C,1.86102,1.74349,0.96952,2.0719,82.71,-0.1952,0.0379,0.2331,1259.4848,0.171612,-399.366588,-399.356607,-399.355663,-399.401775,36.121,-1902.21195733,-1913.7236099351,-1924.985513958,-1767.6834403651 -gdb_126196,CCc1c([nH]nc1O)C,1.95798,1.69643,0.97508,2.2332,78.7,-0.2106,0.0327,0.2434,1235.2267,0.159285,-419.247694,-419.237981,-419.237037,-419.28292,34.939,-1839.8758407791,-1850.667113052,-1861.33602107,-1712.1093607981 -gdb_126197,CCc1c(noc1C)C,1.87312,1.70953,0.96717,3.2412,82.3,-0.2371,0.0039,0.2409,1273.1775,0.169472,-403.173173,-403.163326,-403.162382,-403.2083,35.13,-1941.7174139341,-1953.313780254,-1964.575684277,-1807.5114365951 -gdb_126198,CCc1c(onc1N)C,1.92355,1.70784,0.97393,3.3588,79,-0.2246,0.0119,0.2365,1241.254,0.158807,-419.222868,-419.213236,-419.212292,-419.257719,34.818,-1824.2973023451,-1835.1394028471,-1845.808310865,-1696.2955064891 -gdb_126199,CCc1c(onc1O)C,2.0172,1.66991,0.97833,2.1246,75.13,-0.2407,0.0053,0.246,1217.8727,0.146685,-439.102546,-439.093298,-439.092354,-439.137022,33.397,-1761.0651029421,-1771.2596141561,-1781.335526169,-1639.5655553441 -gdb_126200,CCc1c(cn[nH]1)C#C,1.85525,1.76892,0.97038,2.7198,83.64,-0.2204,0.0041,0.2246,1210.214,0.136511,-380.873688,-380.864892,-380.863948,-380.90818,32.279,-1742.202182402,-1751.7924024491,-1761.275318457,-1627.6020962591 -gdb_126201,CCc1c(cn[nH]1)C#N,1.85234,1.79923,0.9788,4.8488,77.47,-0.2554,-0.0173,0.2381,1180.0771,0.126459,-396.980555,-396.97215,-396.971206,-397.016436,29.881,-1660.658015361,-1669.6044111741,-1678.494331177,-1553.3069131861 -gdb_126202,CCc1c(cno1)C#C,2.08292,1.57807,0.94746,2.6152,80.39,-0.2382,-0.0236,0.2147,1217.1362,0.123313,-400.725278,-400.716705,-400.715761,-400.759188,31.252,-1661.344510207,-1670.1861120171,-1679.07603202,-1553.1167779591 -gdb_126203,CCc1c(cno1)C#N,2.07642,1.5975,0.95432,2.3207,74.37,-0.2745,-0.0457,0.2288,1188.0259,0.113123,-416.829651,-416.821461,-416.820517,-416.863428,29.024,-1578.2353357201,-1586.4280932241,-1594.725017222,-1476.3015187421 -gdb_126204,CCc1c(cn[nH]1)C=O,2.11246,1.47361,0.92912,5.2218,77.9,-0.2453,-0.0382,0.2071,1245.3502,0.137078,-418.051793,-418.043193,-418.042249,-418.086135,30.662,-1717.288820084,-1727.001404386,-1736.4843203941,-1602.3385839191 -gdb_126205,CCc1c(cno1)C=O,2.40372,1.34258,0.91148,3.4578,74.45,-0.2623,-0.0563,0.2061,1249.6397,0.123696,-437.903036,-437.894582,-437.893638,-437.937142,29.831,-1636.2134022661,-1645.1290501381,-1654.0189701411,-1527.85263811 -gdb_126206,CCc1c(nn[nH]1)C=O,2.27648,1.4076,0.92814,7.3427,74.26,-0.2523,-0.049,0.2033,1233.3648,0.124563,-434.082029,-434.073545,-434.072601,-434.116326,29.86,-1587.658010864,-1596.5542059571,-1605.4441259601,-1479.0569107611 -gdb_126207,CCc1c(nno1)C=O,2.47527,1.33744,0.91694,5.3227,71.63,-0.2667,-0.0634,0.2033,1229.5228,0.110529,-453.941291,-453.932679,-453.931734,-453.975561,29.916,-1511.614587717,-1519.5419089141,-1527.8382054031,-1409.7341090041 -gdb_126208,CCc1cn[nH]c1CC,2.00089,1.39384,0.91402,2.6228,85.56,-0.2225,0.0272,0.2497,1363.1527,0.183744,-383.308938,-383.299269,-383.298325,-383.344991,34.883,-2014.6402348241,-2027.2368504901,-2039.091750518,-1874.2777666861 -gdb_126209,CCc1cnoc1CC,2.18585,1.32009,0.90247,3.3004,82.18,-0.2407,-0.0032,0.2375,1359.7834,0.170649,-403.163282,-403.153848,-403.152904,-403.198799,33.808,-1935.5107224151,-1947.3662499521,-1958.628153975,-1801.5494735861 -gdb_126210,CCc1c(nn[nH]1)CC,2.20678,1.32139,0.90814,4.5354,81.98,-0.2378,0.0059,0.2437,1352.6428,0.171629,-399.348767,-399.339273,-399.338329,-399.38466,33.89,-1891.0291194411,-1902.8463689291,-1914.108272952,-1756.9436238301 -gdb_126211,CCc1c(onn1)CC,2.3442,1.28422,0.90471,4.073,78.89,-0.2542,-0.0294,0.2249,1341.9653,0.158175,-419.208437,-419.199065,-419.198121,-419.243799,33.306,-1815.2417199661,-1826.2469728081,-1836.9158808261,-1687.5605812091 -gdb_126212,CCc1c(cn[nH]1)CO,1.75657,1.69859,0.96751,2.7455,78.49,-0.2251,0.0227,0.2478,1254.9686,0.160441,-419.228682,-419.219344,-419.2184,-419.264114,33.437,-1827.9456396711,-1838.972227819,-1849.641135837,-1700.3084265441 -gdb_126213,CCc1c(cno1)CO,2.29267,1.29257,0.89232,4.2432,75.43,-0.246,-0.0047,0.2412,1314.9203,0.147045,-439.081482,-439.072252,-439.071308,-439.117035,32.518,-1747.8472533661,-1758.053059742,-1768.128971755,-1627.023532961 -gdb_126214,CCc1c(nn[nH]1)CO,1.7876,1.68489,0.96757,3.8259,74.29,-0.2442,-0.0012,0.243,1237.1445,0.148626,-435.269704,-435.260633,-435.259689,-435.304575,32.348,-1705.0831425251,-1715.388095323,-1725.464007336,-1583.4712708161 -gdb_126215,CCc1c(nno1)CO,1.86987,1.63626,0.96191,2.8192,71.23,-0.2604,-0.037,0.2235,1225.2102,0.134986,-455.127866,-455.118833,-455.117889,-455.162732,31.871,-1628.349459478,-1637.789704874,-1647.2726208821,-1513.4720143571 -gdb_126216,CCc1cn[nH]c1CO,2.20432,1.34322,0.89481,3.7165,78.39,-0.2228,0.0261,0.2489,1319.4213,0.160269,-419.228809,-419.219439,-419.218495,-419.264229,33.462,-1828.0253333141,-1839.0318411741,-1849.7007491921,-1700.3805900791 -gdb_126217,CCc1c([nH]nn1)CO,2.39204,1.28851,0.89595,5.4834,74.74,-0.2383,0.0069,0.2452,1304.3845,0.148152,-435.268159,-435.258948,-435.258003,-435.30343,32.492,-1704.1136411201,-1714.330742658,-1724.406027162,-1582.7527730111 -gdb_126218,CCc1cnoc1CO,1.76432,1.67951,0.95192,2.1102,74.49,-0.2477,-0.0139,0.2338,1251.5312,0.147414,-439.081173,-439.072065,-439.071121,-439.116172,32.391,-1747.6533530851,-1757.9357155591,-1768.0116275721,-1626.4819926941 -gdb_126219,CCc1c(onn1)CO,1.86232,1.72289,1.00147,2.7212,70.97,-0.2623,-0.0409,0.2215,1187.4124,0.134955,-455.125177,-455.116166,-455.115222,-455.160017,31.831,-1626.6620877771,-1636.1161383711,-1645.5990543791,-1511.768327422 -gdb_126220,CCc1c(c(n[nH]1)C)N,2.94628,1.1926,0.91686,1.8407,83.16,-0.1984,0.0328,0.2312,1335.8654,0.171348,-399.361117,-399.350895,-399.349951,-399.397147,36.111,-1898.778855591,-1910.139278527,-1921.40118255,-1764.7793287131 -gdb_126221,CCc1c(c(no1)C)N,3.04833,1.19332,0.90929,3.7378,80.16,-0.2068,0.0069,0.2137,1324.7826,0.15861,-419.216138,-419.206408,-419.205463,-419.251148,34.905,-1820.0741667751,-1830.8547713951,-1841.5230519041,-1692.1721448501 -gdb_126222,CCc1c(c(n[nH]1)N)N,2.91,1.23075,0.93665,2.746,79.53,-0.1843,0.0396,0.2239,1284.3006,0.160812,-415.409419,-415.399555,-415.398611,-415.44453,35.824,-1780.4846239651,-1791.1805148701,-1801.8494228881,-1652.285790283 -gdb_126223,CCc1c(c(no1)N)N,3.06147,1.21211,0.91844,3.5975,76.48,-0.2113,0.015,0.2263,1284.5007,0.148257,-435.266431,-435.257053,-435.256109,-435.300847,34.319,-1703.029305568,-1713.141613103,-1723.217525116,-1581.131917264 -gdb_126224,CCc1c(c(n[nH]1)O)N,2.97948,1.20846,0.92386,1.2166,75.07,-0.2093,0.0326,0.2419,1276.2555,0.148454,-435.29013,-435.280452,-435.279508,-435.32562,34.572,-1717.900641359,-1727.8246961941,-1737.9006082071,-1596.677197721 -gdb_126225,CCc1c(c(no1)O)N,3.02028,1.22056,0.93015,2.1031,71.97,-0.2252,0.0052,0.2304,1255.8196,0.135672,-455.144404,-455.135097,-455.134153,-455.179378,33.15,-1638.7272033201,-1647.99551125,-1657.4784272581,-1523.917529171 -gdb_126226,CCc1c(cnn1C)N,1.8964,1.79221,0.99443,2.1688,83.19,-0.193,0.0291,0.2221,1233.4054,0.171666,-399.351855,-399.341884,-399.34094,-399.387407,35.282,-1892.966867233,-1904.484794928,-1915.746698951,-1758.667391053 -gdb_126227,CCc1cnn(c1N)C,2.96794,1.22882,0.94379,3.0928,83.22,-0.2009,0.037,0.2379,1303.3486,0.171794,-399.355109,-399.345253,-399.344309,-399.390436,35.201,-1895.008781519,-1906.5988727491,-1917.860776772,-1760.5681158141 -gdb_126228,CCc1c(n(nn1)C)N,3.15714,1.2062,0.92455,4.9044,79.85,-0.2139,0.0175,0.2313,1303.5043,0.159691,-415.395284,-415.385572,-415.384627,-415.430564,34.331,-1771.61478425,-1782.4060565231,-1793.0743370321,-1643.5219995891 -gdb_126229,CCc1c(nnn1C)N,1.9559,1.76504,1.00028,4.1764,79.35,-0.2049,0.0095,0.2144,1212.8589,0.159993,-415.396663,-415.387075,-415.386131,-415.431383,34.188,-1772.480119161,-1783.34920255,-1794.018110568,-1644.03592946 -gdb_126230,CCc1c(n[nH]c1N)C,1.8322,1.76407,0.97294,2.9462,82.39,-0.1986,0.0411,0.2396,1257.4346,0.171293,-399.362928,-399.352811,-399.351867,-399.398733,36.211,-1899.91527439,-1911.341585771,-1922.6034897941,-1765.7745579871 -gdb_126231,CCc1c([nH]nc1N)N,1.88974,1.74847,0.97721,2.9834,79.08,-0.1895,0.0447,0.2342,1227.6389,0.160583,-415.411777,-415.401855,-415.400911,-415.446909,36.027,-1781.964290187,-1792.62378557,-1803.2926935881,-1653.7786341941 -gdb_126232,CCc1c([nH]nc1O)N,2.02608,1.68269,0.98125,2.5694,75.17,-0.2006,0.0414,0.242,1202.7274,0.148413,-435.293317,-435.283778,-435.282834,-435.327885,34.748,-1719.900512542,-1729.911791128,-1739.987703141,-1598.098505606 -gdb_126233,CCc1c(noc1N)C,1.86325,1.75463,0.9748,3.6623,79.09,-0.2064,0.0219,0.2283,1240.9368,0.15855,-419.222734,-419.213067,-419.212123,-419.25807,35.005,-1824.213216139,-1835.0333538261,-1845.7022618441,-1696.515762148 -gdb_126234,CCc1c(noc1N)N,1.9386,1.7241,0.97668,3.7727,75.65,-0.2031,0.0312,0.2344,1212.7667,0.14806,-435.272205,-435.262824,-435.261879,-435.306486,34.678,-1706.652542534,-1716.7629675421,-1726.8382520461,-1584.6704405151 -gdb_126235,CCc1c(onc1O)N,2.01613,1.6967,0.98372,2.7173,71.77,-0.2099,0.026,0.236,1187.6505,0.135853,-455.152237,-455.143184,-455.14224,-455.186383,33.299,-1643.6424813171,-1653.0701765331,-1662.5530925411,-1528.313229716 -gdb_126236,CCc1c(nn[nH]1)C#C,1.99868,1.65551,0.96269,4.9844,80.09,-0.2346,-0.0093,0.2253,1202.4784,0.124348,-396.9076,-396.899016,-396.898072,-396.941731,31.183,-1614.878096266,-1623.7121679681,-1632.602087971,-1506.4288533411 -gdb_126237,CCc1c(nn[nH]1)C#N,2.03214,1.64338,0.96355,6.8054,73.99,-0.2719,-0.0312,0.2407,1178.8953,0.114113,-413.011802,-413.003606,-413.002662,-413.045733,29,-1531.66161774,-1539.849982681,-1548.146906679,-1429.464246982 -gdb_126238,CCc1c(nno1)C#C,2.14004,1.57193,0.95533,4.021,77.22,-0.2484,-0.044,0.2044,1194.5183,0.110691,-416.765729,-416.757206,-416.756262,-416.799491,30.795,-1538.123705422,-1546.107502429,-1554.4044264271,-1436.180475809 -gdb_126239,CCc1c(nno1)C#N,2.1346,1.58914,0.96149,4.3131,71.25,-0.2872,-0.0665,0.2207,1166.549,0.10022,-432.867664,-432.859441,-432.858497,-432.90149,28.802,-1453.484663993,-1460.767533447,-1468.4714614401,-1357.9589689231 -gdb_126240,CCc1c(cn[nH]1)NC,2.12531,1.40322,0.90701,2.7627,83.23,-0.1845,0.0291,0.2135,1336.0369,0.172391,-399.345056,-399.335486,-399.334541,-399.380398,34.583,-1888.700433542,-1900.4699923461,-1911.73126886,-1754.269180472 -gdb_126241,CCc1c(cno1)NC,2.32476,1.31484,0.89973,3.9427,80.07,-0.1998,-0.0014,0.1984,1334.5335,0.159244,-419.198268,-419.188866,-419.187922,-419.233655,33.509,-1808.860580945,-1819.8470085171,-1830.5159165351,-1681.1951299131 -gdb_126242,CCc1c(nn[nH]1)NC,2.29753,1.35231,0.91297,4.3984,79.81,-0.1953,0.0083,0.2036,1317.3161,0.16037,-415.387745,-415.378313,-415.377369,-415.422966,33.578,-1766.883993899,-1777.850968692,-1788.51987671,-1638.754186207 -gdb_126243,CCc1c(nno1)NC,2.49803,1.28632,0.907,4.4015,76.86,-0.2096,-0.0272,0.1824,1312.5425,0.146843,-435.24523,-435.235839,-435.234895,-435.2808,32.9,-1689.725487259,-1699.829637177,-1709.90554919,-1568.552244341 -gdb_126244,CCc1cn[nH]c1NC,2.0761,1.44875,0.91901,3.6564,83.02,-0.1879,0.0471,0.2351,1322.5527,0.172251,-399.347226,-399.337582,-399.336638,-399.382388,34.821,-1890.062128072,-1901.7852512101,-1913.047155233,-1755.517923382 -gdb_126245,CCc1c([nH]nn1)NC,2.18238,1.41231,0.92582,5.6211,79.6,-0.2016,0.0232,0.2248,1302.9924,0.159986,-415.386323,-415.376795,-415.375851,-415.421842,33.893,-1765.991676101,-1776.8984100301,-1787.5673180481,-1638.0488660911 -gdb_126246,CCc1cnoc1NC,2.16643,1.42528,0.92227,3.9897,80.24,-0.1998,0.0183,0.2181,1305.9358,0.159186,-419.206274,-419.19679,-419.195845,-419.241493,33.715,-1813.884417999,-1824.8193898331,-1835.4876703421,-1686.113545455 -gdb_126247,CCc1c(onn1)NC,2.32336,1.3454,0.91565,5.1954,77.64,-0.2112,-0.0087,0.2025,1302.8887,0.146153,-435.252677,-435.242989,-435.242045,-435.288625,33.797,-1694.398546782,-1704.3163265271,-1714.3922385401,-1573.4625022661 -gdb_126248,CCc1cn[nH]c1C#C,1.88534,1.71361,0.95921,1.7448,84.86,-0.2271,-0.018,0.2091,1222.05,0.136514,-380.870911,-380.86214,-380.861196,-380.905302,32.2,-1740.459589909,-1750.0654976811,-1759.548413689,-1625.7961253571 -gdb_126249,CCc1cn[nH]c1C#N,1.92282,1.68987,0.96005,2.2079,78.64,-0.2601,-0.0416,0.2185,1199.5263,0.126235,-396.974241,-396.965805,-396.964861,-397.009308,30.011,-1656.695923535,-1665.622866569,-1674.512786572,-1548.834029034 -gdb_126250,CCc1cn[nH]c1C=O,2.21374,1.43149,0.92982,2.496,78.8,-0.2571,-0.0631,0.194,1247.1456,0.137127,-418.051062,-418.04249,-418.041546,-418.085836,30.529,-1716.830111005,-1726.560265559,-1736.043181567,-1602.150958728 -gdb_126251,CCc1cn[nH]c1OC,2.04283,1.49592,0.9485,2.6425,78.28,-0.2236,0.0306,0.2541,1282.3699,0.159734,-419.219523,-419.210077,-419.209133,-419.254882,33.372,-1822.19828474,-1833.157101916,-1843.8260099341,-1694.5152634561 -gdb_126252,CCc1c([nH]nn1)C#C,2.07466,1.59332,0.95596,3.6881,81.27,-0.2416,-0.033,0.2085,1209.3234,0.124345,-396.909141,-396.90054,-396.899596,-396.943625,31.187,-1615.845087635,-1624.668491684,-1633.558411687,-1507.6173553871 -gdb_126253,CCc1c([nH]nn1)C#N,2.0989,1.58849,0.95826,0.393,75.16,-0.2757,-0.058,0.2178,1184.7002,0.114072,-413.010475,-413.002274,-413.00133,-413.044323,29.042,-1530.828913297,-1539.014140693,-1547.311064691,-1428.5794592921 -gdb_126254,CCc1c([nH]nn1)C=O,2.47596,1.33877,0.92288,2.07,74.83,-0.2728,-0.0763,0.1965,1239.065,0.124949,-434.088029,-434.079626,-434.078682,-434.12218,29.611,-1591.423064864,-1600.370088186,-1609.2600081891,-1482.7303484471 -gdb_126255,CCc1c([nH]nn1)OC,1.89951,1.75615,0.99222,4.6978,74.6,-0.2237,0.0136,0.2374,1205.42,0.147962,-435.257173,-435.248083,-435.247139,-435.292043,32.327,-1697.219827246,-1707.512857373,-1717.5887693861,-1575.607328028 -gdb_126256,CCc1c(c(n[nH]1)C)O,2.98911,1.19463,0.92202,0.9849,79.7,-0.2007,0.0309,0.2316,1315.382,0.15884,-419.239023,-419.229062,-419.228118,-419.274638,35.289,-1834.43471024,-1845.070360281,-1855.739268299,-1706.91233126 -gdb_126257,CCc1c(c(n[nH]1)O)O,3.02091,1.21488,0.93216,1.0723,71.73,-0.1976,0.0314,0.2291,1252.2596,0.135639,-455.167206,-455.157662,-455.156717,-455.202208,34.115,-1653.0356635381,-1662.155251835,-1671.6375403341,-1538.243559641 -gdb_126258,CCc1c(cnn1C)O,1.91532,1.7839,0.99841,3.731,79.22,-0.2019,0.0253,0.2273,1210.502,0.159004,-419.228249,-419.218542,-419.217598,-419.263426,34.417,-1827.6739282741,-1838.468965601,-1849.1378736191,-1699.876700352 -gdb_126259,CCc1cnn(c1O)C,3.06858,1.20768,0.93565,2.6319,79.44,-0.2075,0.0407,0.2483,1296.9976,0.15905,-419.233741,-419.223942,-419.222998,-419.269624,34.351,-1831.120207702,-1841.8575142011,-1852.5264222191,-1703.7660011341 -gdb_126260,CCc1c(n(nn1)C)O,3.15924,1.21297,0.93999,4.1653,75.84,-0.2225,0.0169,0.2395,1276.573,0.147092,-435.27243,-435.262899,-435.261955,-435.307709,33.386,-1706.793732059,-1716.810030717,-1726.88594273,-1585.437884022 -gdb_126261,CCc1c(nnn1C)O,1.97615,1.76824,1.00782,3.4249,75.39,-0.2164,0.0045,0.2209,1188.318,0.147671,-435.276959,-435.267696,-435.266752,-435.311543,33.025,-1709.63572032,-1719.82019139,-1729.8961034031,-1587.843753528 -gdb_126262,CCc1c(n[nH]c1O)C,1.87296,1.73933,0.97109,2.5541,78.14,-0.208,0.0436,0.2516,1238.2263,0.158891,-419.241611,-419.23186,-419.230916,-419.276646,35.161,-1836.058703532,-1846.826130463,-1857.495038481,-1708.1723693321 -gdb_126263,CCc1c(n[nH]c1O)N,1.98623,1.70194,0.98042,2.3411,74.73,-0.1961,0.0456,0.2418,1202.4398,0.148244,-435.290806,-435.281285,-435.28034,-435.324989,34.932,-1718.324837443,-1728.3474111911,-1738.4226956951,-1596.2812395421 -gdb_126264,CCc1c([nH]nc1O)O,2.0151,1.69783,0.98109,1.7729,70.79,-0.2092,0.0454,0.2546,1182.9576,0.135859,-455.172031,-455.162735,-455.161791,-455.206382,33.763,-1656.0633944631,-1665.338604992,-1674.821521,-1540.8627822071 -gdb_126265,CCc1c(cn[nH]1)OC,2.19202,1.41631,0.92261,1.5674,79.42,-0.2011,0.0261,0.2271,1303.7191,0.159959,-419.220355,-419.210978,-419.210034,-419.256084,33.336,-1822.7203722281,-1833.722487525,-1844.3913955431,-1695.269529274 -gdb_126266,CCc1c(cno1)OC,2.40723,1.33116,0.91109,3.1191,76.36,-0.2189,-0.0067,0.2122,1302.743,0.146802,-439.072126,-439.06297,-439.062026,-439.107219,32.256,-1741.9762791621,-1752.228521204,-1762.3044332171,-1620.863904617 -gdb_126267,CCc1c(nn[nH]1)OC,2.38999,1.36003,0.92719,3.2903,75.94,-0.2145,0.0027,0.2172,1285.8517,0.148018,-435.264354,-435.25515,-435.254206,-435.299777,32.247,-1701.7259693751,-1711.947463476,-1722.0233754891,-1580.460482634 -gdb_126268,CCc1c(nno1)OC,2.57535,1.30664,0.92092,3.181,73.1,-0.2302,-0.0338,0.1964,1278.9299,0.134481,-455.120264,-455.111153,-455.110209,-455.155392,31.596,-1623.5791360601,-1632.970435754,-1642.4533517621,-1508.866098297 -gdb_126269,CCc1cnoc1OC,2.33662,1.37398,0.9263,2.4562,75.91,-0.2196,0.01,0.2296,1288.5474,0.146866,-439.079234,-439.070016,-439.069072,-439.114563,32.29,-1746.4366131341,-1756.649949618,-1766.7258616311,-1625.472330713 -gdb_126270,CCc1c(onn1)OC,2.49687,1.32858,0.92325,3.8105,73.24,-0.2319,-0.0209,0.211,1276.5733,0.133895,-455.123599,-455.11428,-455.113335,-455.158777,32.278,-1625.6718785751,-1634.932656397,-1644.4149448961,-1510.990216262 -gdb_126271,CCc1cnoc1C#C,1.99412,1.62842,0.9504,3.3631,81.56,-0.2429,-0.0427,0.2002,1216.2458,0.123316,-400.719424,-400.710862,-400.709917,-400.753641,31.074,-1657.6710725211,-1666.5195769301,-1675.408869424,-1549.6359855361 -gdb_126272,CCc1cnoc1C#N,2.01687,1.6247,0.95293,4.4511,75.11,-0.2782,-0.068,0.2102,1191.7971,0.11299,-416.819631,-416.811445,-416.810501,-416.853398,29.008,-1571.9476955401,-1580.14296308,-1588.439887078,-1470.0076034721 -gdb_126273,CCc1cnoc1C=O,2.31826,1.3796,0.91904,5.2244,75.1,-0.2693,-0.0799,0.1895,1245.1434,0.123586,-437.893145,-437.884679,-437.883734,-437.927526,29.781,-1630.006710747,-1638.914828511,-1647.8041210051,-1521.818511566 -gdb_126274,CCc1c(onn1)C#C,2.13199,1.57292,0.95646,3.8809,78.19,-0.257,-0.0623,0.1947,1194.8771,0.110959,-416.762858,-416.754422,-416.753478,-416.796679,30.431,-1536.322127083,-1544.360517373,-1552.657441371,-1434.415920501 -gdb_126275,CCc1c(onn1)C#N,2.1393,1.58063,0.96107,2.8321,71.88,-0.2926,-0.0888,0.2037,1168.8341,0.10045,-432.861056,-432.852944,-432.852,-432.89469,28.489,-1449.3380845211,-1456.690607474,-1464.394535467,-1353.6919077231 -gdb_126276,CCc1c(onn1)C=O,2.48598,1.34115,0.92192,4.261,71.45,-0.2828,-0.0964,0.1864,1226.3838,0.11112,-453.935415,-453.927032,-453.926088,-453.969455,29.211,-1507.927344833,-1515.998365591,-1524.295289589,-1405.90253905 -gdb_126277,CCc1cnn2c1CC2,3.07007,1.29533,0.9854,2.901,83.64,-0.224,0.034,0.2579,1243.2422,0.161389,-382.062865,-382.054533,-382.053589,-382.096967,30.505,-1860.5698325811,-1872.2283222921,-1882.89723031,-1732.3540561561 -gdb_126278,CCc1c2n(nn1)CC2,3.41655,1.24108,0.98856,4.8859,79.97,-0.2392,0.0119,0.2511,1231.8372,0.149255,-398.100467,-398.092292,-398.091347,-398.134527,29.695,-1735.561254655,-1746.4290830261,-1756.50436753,-1613.6964968191 -gdb_126279,CCC1=CC(=N)C=NO1,3.42567,1.15901,0.92201,1.5155,82.33,-0.2348,-0.0523,0.1825,1272.4234,0.136342,-417.994673,-417.986407,-417.985463,-418.028064,30.636,-1681.445506004,-1691.3676783121,-1700.85059432,-1565.89850878 -gdb_126280,CCC1=CC(=N)N=NN1,3.47166,1.14753,0.9207,5.755,82.28,-0.2193,-0.0507,0.1686,1271.79,0.13704,-414.17331,-414.164841,-414.163897,-414.207157,31.043,-1632.6667213981,-1642.4608818701,-1651.9437978781,-1517.0456781121 -gdb_126281,CCC1=CC(=N)N=NO1,3.5513,1.14435,0.92039,2.5965,80.12,-0.2431,-0.0792,0.164,1257.7818,0.122656,-434.031873,-434.023245,-434.022301,-434.065901,31.123,-1556.18466946,-1564.990503257,-1573.8804232601,-1447.4147694361 -gdb_126282,CCC1=CC(=N)NN=C1,3.26693,1.14434,0.90561,2.278,85.09,-0.2078,-0.048,0.1598,1305.544,0.149734,-398.150785,-398.142443,-398.141498,-398.184135,31.449,-1767.136252517,-1777.8992868851,-1787.974571389,-1644.8259632911 -gdb_126283,CCC1=CC(=N)NN=N1,3.45834,1.15797,0.92462,0.2217,81.6,-0.2321,-0.0666,0.1655,1269.2334,0.137228,-414.178274,-414.170034,-414.169089,-414.211545,30.687,-1635.781676074,-1645.719536107,-1655.201824606,-1519.7991876041 -gdb_126284,CCC1=CC(=N)ON=C1,3.35259,1.13727,0.90648,3.9504,81.21,-0.2358,-0.0696,0.1663,1289.3423,0.136003,-417.999258,-417.990918,-417.989973,-418.032768,30.817,-1684.322634769,-1694.1983714111,-1703.6806599101,-1568.850311116 -gdb_126285,CCC1=CC(=N)ON=N1,3.5063,1.14844,0.92105,2.9623,78.2,-0.2558,-0.0922,0.1636,1259.032,0.123009,-434.033946,-434.025504,-434.02456,-434.06755,30.721,-1557.4854956171,-1566.4080460881,-1575.2979660911,-1448.449531777 -gdb_126286,CCc1cc(n[nH]1)C#C,5.2885,0.86292,0.79027,3.3415,85.86,-0.2269,-0.0018,0.2251,1457.8448,0.136341,-380.870685,-380.861898,-380.860954,-380.904976,32.286,-1740.317772875,-1749.9136405031,-1759.396556511,-1625.591557423 -gdb_126287,CCc1cc(n[nH]1)C#N,5.30211,0.86387,0.79138,7.0698,79.32,-0.2608,-0.0256,0.2352,1426.9967,0.126245,-396.976362,-396.967992,-396.967048,-397.010451,29.99,-1658.026870124,-1666.995228752,-1675.885148755,-1549.5512718211 -gdb_126288,CCc1cc(no1)C#C,5.8388,0.86326,0.79608,3.1638,81.8,-0.254,-0.0319,0.222,1433.3075,0.123221,-400.721831,-400.713265,-400.71232,-400.755679,31.199,-1659.181486684,-1668.027481057,-1676.916773551,-1550.9148488781 -gdb_126289,CCc1cc(no1)C#N,5.84574,0.86411,0.79707,5.7269,75.58,-0.2811,-0.0575,0.2235,1403.1181,0.112889,-416.823949,-416.815745,-416.814801,-416.857631,29.111,-1574.6572794021,-1582.8412517801,-1591.138175778,-1472.6638490691 -gdb_126290,CCc1cc(=O)cn[nH]1,3.28431,1.15402,0.91489,5.9071,79.45,-0.222,-0.0351,0.1869,1273.4257,0.137645,-418.045054,-418.036811,-418.035867,-418.078542,30.539,-1713.0600369331,-1722.9966419481,-1732.479557956,-1597.5739080821 -gdb_126291,CCc1cc(=O)cno1,3.43835,1.15676,0.92207,3.4865,75.93,-0.2464,-0.0639,0.1825,1250.5903,0.123909,-437.890273,-437.882122,-437.881177,-437.923653,29.797,-1628.2045048991,-1637.310287998,-1646.199580492,-1519.3881692091 -gdb_126292,CCC1=CC(=O)N=NO1,1.69085,0.95486,0.61724,3.4424,69.06,-0.2535,-0.051,0.2026,1702.3199,0.1051,-454.020226,-454.008192,-454.007248,-454.065222,35.7,-1561.147010632,-1566.9269960311,-1575.2239200291,-1465.9971934531 -gdb_126293,CCc1cc(=O)[nH]nc1,3.30807,1.141,0.9076,3.6898,78.81,-0.236,-0.0577,0.1783,1281.7321,0.137869,-418.057986,-418.049883,-418.048939,-418.091209,30.139,-1721.1749833211,-1731.1994395961,-1740.6823556041,-1605.5225645851 -gdb_126294,CCC1=CC(=O)NN=N1,3.50657,1.15472,0.92654,1.8727,75.35,-0.2557,-0.076,0.1796,1245.4286,0.125266,-434.084231,-434.076205,-434.075261,-434.117412,29.446,-1589.0397856821,-1598.2233798971,-1607.1132999001,-1479.7383855351 -gdb_126295,CCc1cc(=O)onc1,3.37165,1.13719,0.90828,5.8904,74.9,-0.2657,-0.0815,0.1842,1266.5471,0.123907,-437.900406,-437.89225,-437.891306,-437.933794,29.783,-1634.563053596,-1643.6656991501,-1652.555619153,-1525.751737978 -gdb_126296,CCC1=CC(=O)ON=N1,3.54576,1.14901,0.92416,4.8615,71.74,-0.275,-0.1031,0.1719,1234.4816,0.11097,-453.933399,-453.925183,-453.924239,-453.966823,29.582,-1506.6622866891,-1514.8381014501,-1523.1350254481,-1404.250935362 -gdb_126297,CCc1cc(nn1C)C,2.93342,1.16679,0.90309,2.2896,87.44,-0.2236,0.0314,0.255,1376.9927,0.182413,-383.312232,-383.302166,-383.301222,-383.348112,35.627,-2016.7072494701,-2029.0547440631,-2040.909644091,-1876.2362222751 -gdb_126298,CCc1cc(n[nH]1)C=O,5.52686,0.83001,0.76969,6.0179,79.2,-0.2442,-0.0436,0.2006,1480.32,0.136734,-418.047197,-418.038537,-418.037593,-418.081757,30.747,-1714.4047887201,-1724.0797224821,-1733.5626384901,-1599.5913495171 -gdb_126299,CCc1cc(no1)C=O,5.92179,0.83734,0.77538,5.4743,74.74,-0.2651,-0.0707,0.1944,1454.1814,0.123292,-437.895009,-437.88644,-437.885496,-437.929311,29.981,-1631.1763875231,-1640.0198718601,-1648.909791863,-1522.9386151311 -gdb_126300,CCc1cc(n[nH]1)CC,3.74572,0.8691,0.79371,2.3953,86.67,-0.2275,0.0295,0.257,1567.4005,0.183529,-383.312776,-383.303064,-383.302119,-383.348734,35.039,-2017.048614366,-2029.6182471451,-2041.472519664,-1876.6265328731 -gdb_126301,CCc1cc(on1)CC,4.75276,0.83706,0.76941,2.9068,83.18,-0.2463,0,0.2463,1575.4046,0.17052,-403.167773,-403.158306,-403.157361,-403.203207,33.938,-1938.3288653341,-1950.1636850741,-1961.424961588,-1804.3155332581 -gdb_126302,CCc1cc(n[nH]1)CO,3.83168,0.87186,0.78203,3.4886,79.31,-0.2356,0.0209,0.2565,1514.6861,0.160305,-419.233106,-419.223694,-419.22275,-419.269011,33.591,-1830.7217394871,-1841.7018919691,-1852.3707999871,-1703.381338117 -gdb_126303,CCc1cc(no1)CO,4.19406,0.87481,0.78485,2.4725,75.98,-0.2471,-0.0034,0.2437,1492.2349,0.14698,-439.08488,-439.075648,-439.074703,-439.120027,32.659,-1749.9795289481,-1760.1840803061,-1770.25936481,-1628.9010398891 -gdb_126304,CCc1cc(nn1C)N,2.88403,1.18847,0.90817,2.0687,84.12,-0.1911,0.0339,0.2249,1338.1593,0.171848,-399.36021,-399.350436,-399.349492,-399.395352,35.344,-1898.209704928,-1909.8512518961,-1921.113155919,-1763.6529500581 -gdb_126305,CCc1cc(n[nH]1)NC,3.91577,0.89989,0.78421,1.8224,84.04,-0.1859,0.0358,0.2216,1527.6235,0.172202,-399.354497,-399.344818,-399.343874,-399.390081,34.833,-1894.624746011,-1906.325906334,-1917.587810357,-1760.3453501191 -gdb_126306,CCc1cc(no1)NC,4.52359,0.88012,0.78073,3.0781,80.51,-0.2127,0.0091,0.2217,1517.0068,0.159356,-419.210276,-419.200875,-419.19993,-419.245419,33.573,-1816.3957090171,-1827.3827640981,-1838.051044607,-1688.5771457891 -gdb_126307,CCc1cc(nn1C)O,2.90174,1.19062,0.91045,2.5599,79.52,-0.2082,0.0276,0.2358,1310.8899,0.159541,-419.240599,-419.231133,-419.230189,-419.275752,34.057,-1835.423664424,-1846.3699314201,-1857.038839438,-1707.6113762861 -gdb_126308,CCc1cc(n[nH]1)OC,5.31622,0.84228,0.78068,2.1512,79.84,-0.2106,0.0317,0.2423,1522.2851,0.159838,-419.231219,-419.221832,-419.220888,-419.266199,33.583,-1829.5376300041,-1840.5334702111,-1851.202378229,-1701.616782809 -gdb_126309,CCc1cc(no1)OC,5.64858,0.8523,0.78645,1.7066,76.38,-0.2427,0.0046,0.2473,1494.2649,0.147042,-439.086021,-439.076961,-439.076017,-439.120594,32.236,-1750.6955167171,-1761.007999623,-1771.083911636,-1629.256837492 -gdb_126310,CCc1ccnn1C=O,2.10732,1.64456,0.99017,4.9262,78.11,-0.2556,-0.0468,0.2087,1185.2817,0.136917,-418.049686,-418.041387,-418.040443,-418.082946,30.191,-1715.966658621,-1725.868123132,-1735.35103914,-1600.3374577181 -gdb_126311,CCC1=CC=NNC1=N,2.86859,1.40823,1.01839,1.3122,84.18,-0.209,-0.0486,0.1603,1178.884,0.150085,-398.152807,-398.144609,-398.143665,-398.185689,31.238,-1768.405075715,-1779.2584713791,-1789.334383392,-1645.8011122771 -gdb_126312,CCc1ccn[nH]c1=O,2.91468,1.41582,1.02594,2.6892,78.64,-0.2353,-0.0576,0.1777,1156.1811,0.138152,-418.06052,-418.05252,-418.051576,-418.093323,29.973,-1722.765091127,-1732.8541808291,-1742.3370968371,-1606.8491186111 -gdb_126313,CCC1=CC=NOC1=N,2.89837,1.40868,1.0227,3.065,80.16,-0.2374,-0.0704,0.167,1162.11,0.136363,-418.000945,-417.992736,-417.991791,-418.034042,30.629,-1685.381242452,-1695.339182773,-1704.821471272,-1569.6497575821 -gdb_126314,CCc1ccnoc1=O,2.95197,1.41565,1.03089,4.9275,74.71,-0.265,-0.0819,0.1831,1139.8516,0.124183,-437.902177,-437.894129,-437.893185,-437.935155,29.629,-1635.674372035,-1644.8447885611,-1653.7347085641,-1526.6057777271 -gdb_126315,CCc1cn(nc1C)C,2.71897,1.18661,0.89266,1.9383,87.5,-0.2191,0.0314,0.2504,1388.2228,0.182326,-383.31057,-383.300441,-383.299497,-383.346665,35.682,-2015.664329512,-2027.972291038,-2039.827191066,-1875.328216752 -gdb_126316,CCc1cn(nc1N)C,2.92631,1.17785,0.90256,1.7281,84.46,-0.1922,0.0371,0.2293,1352.0621,0.171875,-399.359334,-399.349537,-399.348593,-399.394871,35.253,-1897.660007044,-1909.2871213051,-1920.549025328,-1763.3511182291 -gdb_126317,CCc1cn(nc1O)C,2.99368,1.17594,0.90359,2.0802,80.27,-0.2067,0.0313,0.238,1332.9184,0.159531,-419.240003,-419.230455,-419.229511,-419.275554,34.057,-1835.04966906,-1845.9444803181,-1856.613388336,-1707.487129504 -gdb_126318,CCc1cnn(c1)C=O,5.58467,0.85032,0.78335,4.7599,79.86,-0.2564,-0.046,0.2104,1456.6476,0.136592,-418.049927,-418.041458,-418.040513,-418.083974,30.288,-1716.1178882901,-1725.912676271,-1735.39496477,-1600.98253697 -gdb_126319,CCc1cn(nn1)C=O,5.0343,0.91815,0.78404,5.4308,74.72,-0.2691,-0.0671,0.202,1409.4024,0.123984,-434.083582,-434.07518,-434.074236,-434.117524,29.663,-1588.632532341,-1597.580183172,-1606.470103175,-1479.808666543 -gdb_126320,CCc1cnc(nn1)C,4.61486,1.01185,0.89891,2.267,82.2,-0.2274,-0.0654,0.162,1349.4466,0.147528,-398.15918,-398.150332,-398.149388,-398.193791,31.586,-1772.404190572,-1782.8497053861,-1792.925617399,-1650.885190195 -gdb_126321,CCc1cnc(nn1)N,4.64384,1.02755,0.90849,1.979,80.28,-0.2224,-0.0573,0.1651,1303.6317,0.137218,-414.220693,-414.212244,-414.211299,-414.254399,31.307,-1662.399980345,-1672.206690997,-1681.688979496,-1546.69045829 -gdb_126322,CCc1cnc(nn1)O,4.72301,1.02661,0.9075,3.6527,74.71,-0.2351,-0.0713,0.1638,1280.2009,0.125199,-434.09576,-434.087749,-434.086805,-434.129217,29.409,-1596.274336943,-1605.467343793,-1614.3572637961,-1487.14612928 -gdb_126323,CCc1cnnn1C=O,2.12024,1.64145,0.99106,5.9945,73.55,-0.271,-0.0685,0.2025,1168.0771,0.124423,-434.081516,-434.073229,-434.072285,-434.114918,29.501,-1587.336098747,-1596.3559131131,-1605.2458331161,-1478.1733780891 -gdb_126324,CCC1=CN=NNC1=N,2.87945,1.41942,1.02419,1.067,80.06,-0.2331,-0.0671,0.166,1156.0891,0.137669,-414.177672,-414.169541,-414.168597,-414.210586,30.451,-1635.403915656,-1645.41017417,-1654.893090178,-1519.197406473 -gdb_126325,CCc1cnn[nH]c1=O,2.92712,1.42496,1.03055,1.448,74.61,-0.2577,-0.0764,0.1813,1134.5168,0.125639,-434.083825,-434.075869,-434.074924,-434.11671,29.251,-1588.785017028,-1598.012536873,-1606.9018293671,-1479.2978742171 -gdb_126326,CCC1=CN=NOC1=N,2.88498,1.42344,1.02825,2.625,76.63,-0.2591,-0.0928,0.1662,1139.2542,0.123439,-434.033357,-434.025015,-434.024071,-434.066652,30.525,-1557.115892816,-1566.101194187,-1574.99111419,-1447.886028695 -gdb_126327,CCc1cnnoc1=O,2.94377,1.42929,1.03647,4.2861,71.1,-0.2776,-0.1039,0.1737,1117.0695,0.111254,-453.932918,-453.924747,-453.923803,-453.96608,29.502,-1506.36045486,-1514.5645075261,-1522.8614315241,-1403.784696175 -gdb_126328,CCc1c[nH]nc1C#C,1.94907,1.75014,0.98736,2.6893,83.25,-0.2284,-0.0039,0.2245,1192.4076,0.136464,-380.868875,-380.860182,-380.859238,-380.902642,32.263,-1739.181981585,-1748.8368350591,-1758.319751067,-1624.1269514171 -gdb_126329,CCc1c[nH]nc1C#N,1.97279,1.75344,0.99322,6.2308,77.17,-0.2622,-0.0275,0.2347,1165.7132,0.126377,-396.974364,-396.966077,-396.965133,-397.008001,29.962,-1656.773107142,-1665.793549017,-1674.68346902,-1548.013874771 -gdb_126330,CCc1c[nH]nc1C=O,2.03535,1.5487,0.93912,5.4838,77.52,-0.2441,-0.0459,0.1981,1234.3177,0.136904,-418.043343,-418.034811,-418.033867,-418.077107,30.741,-1711.986369034,-1721.741623948,-1731.224539956,-1596.6734326671 -gdb_126331,CCc1c[nH]nc1CC,1.7506,1.66582,0.96381,1.9585,85.16,-0.2282,0.0278,0.256,1304.9113,0.18359,-383.309049,-383.299411,-383.298467,-383.344865,35.017,-2014.709888323,-2027.3259567681,-2039.180856796,-1874.1987005521 -gdb_126332,CCc1c[nH]nc1CO,1.95697,1.63205,0.99154,2.9055,77.96,-0.2349,0.0199,0.2548,1222.2338,0.16084,-419.231716,-419.222647,-419.221703,-419.26584,33.389,-1829.849501977,-1841.044890046,-1851.713798064,-1701.3915070781 -gdb_126333,CCc1c[nH]nc1NC,2.06067,1.48417,0.92665,1.5776,82.83,-0.1878,0.0393,0.227,1312.2719,0.172212,-399.351999,-399.342379,-399.341435,-399.386779,34.972,-1893.057228529,-1904.795411883,-1916.057315906,-1758.273315401 -gdb_126334,CCc1c[nH]nc1OC,2.04954,1.58624,0.95574,1.5705,78.72,-0.2097,0.034,0.2437,1262.1082,0.159978,-419.229025,-419.219699,-419.218755,-419.263516,33.581,-1828.160875258,-1839.194993514,-1849.863901532,-1699.933176162 -gdb_126335,CCc1c[nH]ncc1=O,2.89281,1.40034,1.014,4.9452,78.84,-0.2263,-0.0379,0.1884,1164.9416,0.13792,-418.04485,-418.036722,-418.035778,-418.07779,30.398,-1712.932025097,-1722.940793647,-1732.423709655,-1597.102021314 -gdb_126336,CCC1=CNN=NC1=N,2.90958,1.41485,1.02403,4.7508,80.72,-0.2203,-0.0517,0.1686,1156.9177,0.137438,-414.172517,-414.164243,-414.163298,-414.205711,30.851,-1632.169106761,-1642.085631488,-1651.567919987,-1516.1383000981 -gdb_126337,CCc1conc1C#C,1.96148,1.74162,0.9861,3.2993,78.65,-0.2607,-0.0349,0.2258,1177.5656,0.123374,-400.716891,-400.708395,-400.70745,-400.75052,31.118,-1656.081592224,-1664.971512227,-1673.860804721,-1547.677529947 -gdb_126338,CCc1conc1C#N,1.98318,1.74598,0.99158,4.983,72.89,-0.2836,-0.0604,0.2232,1151.5737,0.113064,-416.818714,-416.810576,-416.809631,-416.852188,29.033,-1571.372269787,-1579.5976577591,-1587.8939542481,-1469.2483175821 -gdb_126339,CCc1conc1C=O,2.2107,1.63223,1.00652,2.5039,72.31,-0.2704,-0.0712,0.1991,1148.5805,0.123999,-437.896394,-437.8881,-437.887156,-437.929732,29.734,-1632.045487488,-1641.0615368,-1649.9514568031,-1523.2027964201 -gdb_126340,CCc1conc1CC,1.75559,1.67383,0.96224,3.1678,80.88,-0.2482,-0.0034,0.2448,1287.1374,0.170639,-403.160522,-403.151107,-403.150162,-403.19579,33.891,-1933.7787975751,-1945.6462477831,-1956.907524297,-1799.661299005 -gdb_126341,CCc1conc1CO,1.96911,1.62392,0.98851,1.9692,73.83,-0.2554,-0.0119,0.2435,1208.6765,0.147752,-439.082282,-439.073383,-439.072439,-439.116398,32.293,-1748.3492605661,-1758.762772421,-1768.838684434,-1626.6238097281 -gdb_126342,CCc1conc1NC,2.02608,1.52672,0.93162,3.4611,78.65,-0.2178,0.0116,0.2294,1288.9433,0.159634,-419.205856,-419.196627,-419.195682,-419.24011,33.533,-1813.622119237,-1824.717105866,-1835.385386375,-1685.2457005081 -gdb_126343,CCc1conc1OC,2.04716,1.58669,0.95502,2.0242,74.65,-0.2466,0.0046,0.2511,1247.91,0.147284,-439.080928,-439.071941,-439.070997,-439.115169,32.14,-1747.49961338,-1757.857904443,-1767.933816456,-1625.852601167 -gdb_126344,CCC1=CON=CC1=N,2.84086,1.39479,1.00535,0.6941,79.74,-0.2358,-0.0549,0.1809,1173.8946,0.136706,-417.990763,-417.98262,-417.981675,-418.023744,30.463,-1678.9919458141,-1688.991301729,-1698.473590228,-1563.1876699001 -gdb_126345,CCc1concc1=O,2.88704,1.39649,1.01041,2.4955,74.22,-0.2511,-0.0676,0.1835,1153.4636,0.124243,-437.886565,-437.878501,-437.877557,-437.919598,29.639,-1625.8777015271,-1635.0380779091,-1643.9279979121,-1516.8436202141 -gdb_126346,CCC1=CON=NC1=N,2.8533,1.41561,1.01664,2.0568,77.05,-0.2453,-0.0803,0.165,1148.5333,0.123142,-434.02695,-434.018549,-434.017605,-434.060364,30.817,-1553.095442653,-1562.043720993,-1570.9336409961,-1443.940252103 -gdb_126347,CCC1=CON=NC1=O,2.57956,0.73927,0.64768,3.8264,69.24,-0.2497,-0.0517,0.198,1717.796,0.105637,-454.009531,-453.997546,-453.996602,-454.053627,35.319,-1554.435801877,-1560.246535217,-1568.5434592151,-1458.7212265981 -gdb_126348,CCC1=NC(=N)C=NN1,2.86998,1.35333,0.93017,4.4719,80.31,-0.2263,-0.0423,0.1839,1234.1022,0.137626,-414.20322,-414.194768,-414.193824,-414.237413,30.714,-1651.435515588,-1661.240343713,-1670.723259721,-1536.031590416 -gdb_126349,CCC1=NC(=N)C=NO1,3.35236,1.22826,0.96347,1.8858,76.88,-0.2595,-0.0644,0.1951,1217.4253,0.124422,-434.052774,-434.04453,-434.043586,-434.086755,29.695,-1569.300235069,-1578.3470323221,-1587.236952325,-1460.500842122 -gdb_126350,CCC1=NC(=N)N=NN1,3.0685,1.33063,0.95434,5.2458,76.2,-0.2457,-0.0653,0.1804,1200.5666,0.125094,-430.229921,-430.221672,-430.220728,-430.26364,29.933,-1519.586462053,-1528.629494252,-1537.519414255,-1410.262471582 -gdb_126351,CCC1=NC(=N)N=NO1,1.947,0.91658,0.63908,1.118,69.76,-0.2633,-0.037,0.2263,1670.1685,0.105349,-450.200099,-450.187986,-450.187042,-450.242985,36.327,-1513.14382715,-1518.873611829,-1527.170535827,-1416.309775815 -gdb_126352,CCC1=NC(=N)NN=C1,2.88043,1.3419,0.92578,3.3234,80.36,-0.2248,-0.0669,0.1579,1239.2307,0.137295,-414.199631,-414.191304,-414.19036,-414.233182,30.723,-1649.183385787,-1659.066652537,-1668.549568545,-1533.376599837 -gdb_126353,CCC1=NC(=N)NN=N1,2.94252,1.36268,0.94205,1.7933,76.26,-0.2503,-0.0852,0.1652,1208.1061,0.12489,-430.229589,-430.221368,-430.220424,-430.263058,29.936,-1519.378129065,-1528.438731516,-1537.328651519,-1409.897261344 -gdb_126354,CCC1=NC(=N)ON=C1,2.95876,1.32509,0.92556,4.0576,76.26,-0.2548,-0.0891,0.1657,1225.2454,0.123587,-434.048112,-434.039784,-434.03884,-434.082114,30.072,-1566.374788111,-1575.368874608,-1584.258794611,-1457.588572853 -gdb_126355,CCC1=NC(=N)ON=N1,2.99772,1.34268,0.94084,2.497,72.74,-0.2693,-0.1099,0.1594,1197.2353,0.110599,-450.084099,-450.075666,-450.074722,-450.118329,29.973,-1440.35278315,-1448.391800949,-1456.688724947,-1338.087013911 -gdb_126356,CCc1[nH]nc(n1)C#C,4.225,0.97966,0.82521,3.2898,80.73,-0.2402,-0.0121,0.228,1374.9576,0.124834,-396.933089,-396.924524,-396.923579,-396.967381,30.997,-1630.872673167,-1639.7186675401,-1648.607960034,-1522.524459191 -gdb_126357,CCc1nc(no1)C#C,5.59559,0.90659,0.82893,1.8871,76.72,-0.2673,-0.0437,0.2235,1374.4839,0.111646,-416.785464,-416.777036,-416.776092,-416.819632,30.037,-1550.507595537,-1558.551005899,-1566.847929897,-1448.819134578 -gdb_126358,CCc1nc(no1)C#N,5.57412,0.90815,0.83075,5.4265,70.67,-0.3068,-0.0708,0.236,1345.004,0.101214,-432.885052,-432.876973,-432.876029,-432.919094,28.025,-1464.395790485,-1471.7690212351,-1479.472949228,-1369.005637359 -gdb_126359,CCc1nc(=O)cno1,3.32756,1.2333,0.96804,3.2637,70.65,-0.259,-0.0765,0.1825,1193.5205,0.112028,-453.950722,-453.942576,-453.941632,-453.984826,28.851,-1517.532625096,-1525.752365487,-1534.0492894851,-1415.547979889 -gdb_126360,CCC1=NC(=O)N=NO1,1.99751,0.8815,0.68077,2.6931,64.3,-0.2782,-0.0417,0.2365,1615.8898,0.095023,-470.108905,-470.0972,-470.096256,-470.15287,33.962,-1468.189709899,-1473.286965506,-1480.990893499,-1378.770304908 -gdb_126361,CCc1cn[nH]c(=O)n1,2.92548,1.33666,0.92786,4.1422,74.34,-0.2547,-0.0767,0.1781,1217.3566,0.125515,-434.109108,-434.101039,-434.100095,-434.142418,29.406,-1604.650327075,-1613.806938403,-1622.696858406,-1495.429875589 -gdb_126362,CCc1nc(=O)[nH]nn1,2.98939,1.35867,0.94486,1.9747,70.33,-0.2585,-0.0956,0.1628,1185.6368,0.112998,-450.137581,-450.129591,-450.128647,-450.170834,28.692,-1473.9132194881,-1482.230223774,-1490.527147772,-1371.034373956 -gdb_126363,CCc1cnoc(=O)n1,2.97731,1.32686,0.92824,5.7775,70.27,-0.2723,-0.101,0.1713,1203.7035,0.111509,-453.950609,-453.942475,-453.941531,-453.984237,29.055,-1517.461716579,-1525.688987078,-1533.985911076,-1415.178377088 -gdb_126364,CCc1nc(=O)onn1,3.01979,1.34615,0.94178,4.3377,66.65,-0.281,-0.122,0.159,1176.0712,0.098566,-469.985126,-469.97689,-469.975946,-470.019155,28.862,-1390.517273388,-1397.7913577161,-1405.4952857091,-1294.862938973 -gdb_126365,CCc1nc(nn1C)C,2.77104,1.24675,0.93286,2.8582,82.61,-0.2381,0.0195,0.2576,1328.918,0.171145,-399.379847,-399.369936,-399.368992,-399.415874,34.427,-1910.532099161,-1922.0876773961,-1933.349581419,-1776.530689756 -gdb_126366,CCc1nc(no1)C=O,5.8204,0.87136,0.80523,4.6135,69.58,-0.274,-0.0816,0.1923,1398.1219,0.111796,-453.960394,-453.951973,-453.951028,-453.994843,28.876,-1523.6018921441,-1531.6490675601,-1539.945364049,-1421.833737542 -gdb_126367,CCc1[nH]nc(n1)CC,3.13158,1.02159,0.82941,2.6025,81.84,-0.2445,0.0201,0.2646,1463.3784,0.172153,-399.380358,-399.370853,-399.369908,-399.416429,33.761,-1910.85275626,-1922.6631031491,-1933.924379663,-1776.878957251 -gdb_126368,CCc1nc(on1)CC,3.84354,0.92848,0.83588,1.6863,78.22,-0.2739,-0.0134,0.2605,1471.7584,0.159174,-419.236029,-419.226753,-419.225809,-419.271337,32.766,-1832.555948294,-1843.621442,-1854.290350018,-1704.8409240511 -gdb_126369,CCc1[nH]nc(n1)CO,3.06202,1.06684,0.83191,4.5352,74.23,-0.2511,0.0082,0.2593,1391.0907,0.148972,-435.300126,-435.291002,-435.290058,-435.335837,32.201,-1724.173221323,-1734.444916144,-1744.520828157,-1603.0884571741 -gdb_126370,CCc1nc(no1)CO,4.2885,0.91853,0.81069,3.1361,70.83,-0.277,-0.0243,0.2527,1428.3847,0.135799,-455.154162,-455.145187,-455.144243,-455.189545,31.314,-1644.850436142,-1654.3270770601,-1663.809993068,-1530.2974131741 -gdb_126371,CCc1nc(nn1C)N,2.7541,1.27354,0.94145,2.3066,79.36,-0.2025,0.0242,0.2267,1287.1097,0.160805,-415.430938,-415.42146,-415.420516,-415.465774,34.053,-1793.987990136,-1804.9260995151,-1815.595007533,-1665.616591479 -gdb_126372,CCc1[nH]nc(n1)NC,4.80279,0.8977,0.78967,1.7487,79.69,-0.1976,0.028,0.2256,1496.2995,0.160965,-415.425776,-415.416336,-415.415392,-415.46085,33.597,-1790.748788678,-1801.710743399,-1812.379651417,-1662.526737163 -gdb_126373,CCc1nc(no1)NC,5.50593,0.86614,0.80085,1.7625,75.92,-0.2227,-0.0007,0.222,1483.9217,0.14789,-435.282891,-435.273581,-435.272637,-435.318174,32.607,-1713.358103708,-1723.513081855,-1733.588993868,-1592.004765707 -gdb_126374,CCc1nc(nn1C)O,2.75969,1.27672,0.94251,3.5427,74.72,-0.2235,0.0156,0.2391,1262.1302,0.14856,-435.308752,-435.2996,-435.298656,-435.343361,32.655,-1729.5861139571,-1739.840238526,-1749.916150539,-1607.80983489 -gdb_126375,CCc1[nH]nc(n1)OC,4.85372,0.91866,0.80861,2.968,75.28,-0.2267,0.0201,0.2468,1449.3176,0.148677,-435.298601,-435.28952,-435.288576,-435.333351,32.088,-1723.2162700981,-1733.514947806,-1743.590859819,-1601.5284698 -gdb_126376,CCc1nc(no1)OC,5.63871,0.88636,0.8187,0.7288,71.61,-0.2564,-0.0107,0.2457,1436.4584,0.135664,-455.153745,-455.144837,-455.143893,-455.188762,30.981,-1644.5887648891,-1654.10744891,-1663.590364918,-1529.806073627 -gdb_126377,CCc1ncc(nn1)C,4.67115,1.01692,0.89825,2.3797,82.3,-0.228,-0.0643,0.1636,1348.2503,0.147466,-398.159338,-398.150443,-398.149499,-398.194184,31.61,-1772.503336994,-1782.9193588851,-1792.995270898,-1651.131801232 -gdb_126378,CCc1ncc(nn1)N,4.71992,1.0297,0.90492,3.1969,80.5,-0.2244,-0.0587,0.1657,1305.2282,0.136975,-414.215122,-414.206671,-414.205726,-414.248807,31.352,-1658.904127706,-1668.70958334,-1678.191871839,-1543.181427962 -gdb_126379,CCc1ncc(nn1)O,4.77301,1.03136,0.90585,1.155,75.1,-0.2382,-0.0696,0.1687,1278.779,0.124989,-434.09533,-434.087295,-434.086351,-434.128732,29.568,-1596.004508073,-1605.182454707,-1614.07237471,-1486.841787415 -gdb_126380,CCc1ncnn1C=O,2.18672,1.62745,1.0019,3.719,72.97,-0.2796,-0.0613,0.2183,1159.5138,0.125365,-434.11214,-434.103941,-434.102997,-434.14554,29.085,-1606.552934363,-1615.627969521,-1624.517889524,-1497.388958687 -gdb_126381,CCC1=NC=NNC1=N,2.70471,1.49758,0.97526,1.2409,79.82,-0.2249,-0.0625,0.1624,1181.3687,0.137655,-414.203534,-414.195321,-414.194377,-414.236739,30.575,-1651.632553414,-1661.58735619,-1671.070272198,-1535.60864935 -gdb_126382,CCc1c(=O)[nH]ncn1,2.72666,1.49789,0.97826,1.026,74.37,-0.2464,-0.0734,0.173,1162.1553,0.125719,-434.108793,-434.100776,-434.099832,-434.141971,29.328,-1604.45266174,-1613.641903536,-1622.531823539,-1495.149379066 -gdb_126383,CCC1=NC=NOC1=N,2.76858,1.48169,0.97658,1.3553,75.41,-0.2584,-0.086,0.1724,1166.477,0.123976,-434.051266,-434.043033,-434.042089,-434.084778,29.933,-1568.353951497,-1577.407651349,-1586.297571352,-1459.260256829 -gdb_126384,CCc1c(=O)oncn1,2.78754,1.48583,0.98075,3.2014,70.14,-0.2648,-0.0996,0.1652,1147.0267,0.111791,-453.949873,-453.941811,-453.940866,-453.983212,28.956,-1516.999869955,-1525.272321102,-1533.5686175911,-1414.535180363 -gdb_126385,CCC1=NN(C)C(=N)O1,3.41901,1.13571,0.90777,2.2115,77.68,-0.2039,0.0114,0.2153,1318.9938,0.147268,-435.291217,-435.281815,-435.28087,-435.326544,32.891,-1718.582743642,-1728.679990961,-1738.755275465,-1597.257016037 -gdb_126386,CCc1[nH]c(=O)n(n1)C,3.43509,1.10107,0.88824,3.1658,75.95,-0.2116,0.0212,0.2328,1335.9006,0.148305,-435.326121,-435.316881,-435.315937,-435.360726,32.794,-1740.485317778,-1750.6842215551,-1760.760133568,-1618.706528675 -gdb_126387,CCc1nn(c(=O)o1)C,3.46332,1.13666,0.91095,2.934,72.24,-0.2332,0.0051,0.2383,1297.4985,0.135768,-455.20077,-455.191774,-455.19083,-455.235212,31.453,-1674.097375614,-1683.5608388431,-1693.043754851,-1558.953866677 -gdb_126388,CCc1cc(n(n1)C)C,3.301,1.04976,0.85699,2.3468,87.72,-0.2234,0.0324,0.2559,1442.9534,0.182255,-383.313037,-383.302881,-383.301937,-383.349548,35.663,-2017.212394215,-2029.503412998,-2041.358313026,-1877.1373251991 -gdb_126389,CCc1nc(n(n1)C)C,3.26149,1.10554,0.88243,2.9422,83.03,-0.2385,0.0178,0.2563,1391.2556,0.171021,-399.380601,-399.370626,-399.369682,-399.417125,34.456,-1911.005240947,-1922.5206586061,-1933.782562629,-1777.3157035151 -gdb_126390,CCc1cc(n(n1)C)N,3.38049,1.05554,0.86023,3.0498,84.18,-0.2013,0.0421,0.2434,1408.7966,0.171619,-399.358848,-399.348985,-399.348041,-399.394313,35.4,-1897.35503767,-1908.9407363371,-1920.20264036,-1763.0009682071 -gdb_126391,CCc1nc(n(n1)C)N,3.35842,1.11244,0.89081,3.2845,79.44,-0.217,0.0335,0.2505,1354.3823,0.160537,-415.430933,-415.421364,-415.42042,-415.465871,34.092,-1793.984852591,-1804.865858651,-1815.534766669,-1665.677459852 -gdb_126392,CCc1cc(n(n1)C)O,3.41054,1.05805,0.8624,2.511,79.85,-0.211,0.0428,0.2538,1384.3809,0.158993,-419.237342,-419.227582,-419.226637,-419.273109,34.507,-1833.379867611,-1844.141646961,-1854.80992747,-1705.952869999 -gdb_126393,CCc1nc(n(n1)C)O,3.40264,1.11352,0.89235,1.934,75.21,-0.23,0.0322,0.2621,1331.841,0.14827,-435.311563,-435.30227,-435.301326,-435.346446,32.832,-1731.350041756,-1741.5156875561,-1751.591599569,-1609.745700155 -gdb_126394,CCc1c(cn(n1)C)C,2.56905,1.24306,0.90414,1.9739,87.46,-0.2192,0.0304,0.2496,1373.9278,0.182312,-383.310447,-383.300281,-383.299337,-383.34665,35.697,-2015.587145905,-2027.871889598,-2039.726789626,-1875.3188041171 -gdb_126395,CCc1c(cn(n1)C)N,2.64925,1.24274,0.90902,2.4067,84.59,-0.1881,0.0323,0.2204,1343.7407,0.171402,-399.3533,-399.343299,-399.342355,-399.388848,35.6,-1893.873617738,-1905.372720163,-1916.634624186,-1759.5716315221 -gdb_126396,CCc1c(cn(n1)C)O,2.72814,1.23402,0.91354,0.5247,80.29,-0.2028,0.0272,0.23,1320.6097,0.1589,-419.230674,-419.220923,-419.219979,-419.266049,34.577,-1829.195637599,-1839.9630645301,-1850.631972548,-1701.5226564591 -gdb_126397,CCc1c(nn(n1)C)C,2.57736,1.26899,0.92086,0.1181,83.46,-0.2342,0.0084,0.2426,1341.5255,0.170825,-399.357939,-399.347929,-399.346985,-399.394323,34.506,-1896.784631989,-1908.2780868331,-1919.539990856,-1763.007243297 -gdb_126398,CCc1c(nn(n1)C)N,2.70157,1.26053,0.9245,1.173,80.69,-0.2048,0.0126,0.2174,1312.6622,0.160138,-415.405356,-415.395635,-415.39469,-415.441082,34.237,-1777.935054898,-1788.7206795901,-1799.388960099,-1650.1221392511 -gdb_126399,CCc1c(nn(n1)C)O,2.88775,1.24012,0.92912,1.1418,76.6,-0.2203,0.0068,0.2271,1288.8201,0.147861,-435.284526,-435.27513,-435.274186,-435.320154,32.972,-1714.384080923,-1724.485093296,-1734.561005309,-1593.247233527 -gdb_126400,CCc1ccn(n1)C=O,3.96154,0.97963,0.83225,4.266,79.98,-0.2652,-0.0445,0.2206,1382.5586,0.13648,-418.053502,-418.045064,-418.04412,-418.087547,30.362,-1718.361232965,-1728.1754737251,-1737.6583897331,-1603.224626627 -gdb_126401,CCc1ncn(n1)C=O,4.41838,0.96723,0.83831,2.5751,74.97,-0.2797,-0.0602,0.2195,1358.5002,0.12505,-434.114302,-434.106022,-434.105078,-434.148157,29.188,-1607.909608821,-1616.93381575,-1625.823735753,-1499.03114974 -gdb_126402,CCc1cnn(n1)C=O,5.38878,0.89315,0.81658,4.0581,76.07,-0.2791,-0.0632,0.2159,1395.8647,0.124945,-434.094748,-434.086446,-434.085502,-434.128843,29.179,-1595.639297835,-1604.6496995661,-1613.539619569,-1486.911440914 -gdb_126403,CCc1nnn(n1)C=O,5.83615,0.89917,0.82842,3.6773,71.33,-0.2943,-0.0857,0.2086,1365.1549,0.112465,-450.130919,-450.12266,-450.121716,-450.16495,28.493,-1469.73275453,-1477.880958895,-1486.177882893,-1367.342111 -gdb_126404,CCc1cc2n(n1)CC2,5.07171,1.00675,0.91115,2.6123,84.89,-0.2263,0.0356,0.262,1342.1807,0.16119,-382.066031,-382.057665,-382.056721,-382.100271,30.645,-1862.556526075,-1874.19368048,-1884.862588498,-1734.4273458921 -gdb_126405,CCc1nc2n(n1)CC2,5.18934,1.04362,0.9339,3.1018,80.09,-0.2425,0.0254,0.2679,1297.4251,0.149673,-398.127438,-398.119226,-398.118282,-398.161448,29.552,-1752.485799894,-1763.3304104321,-1773.406322445,-1630.5896666081 -gdb_126406,CCc1[nH]c(nn1)CC,3.67818,0.92296,0.80977,5.3965,82.37,-0.2382,0.0249,0.2631,1510.5087,0.17158,-399.370702,-399.36116,-399.360216,-399.40621,34.075,-1904.793529356,-1916.580658412,-1927.842562435,-1770.46644278 -gdb_126407,CCc1nnc(o1)CC,3.41943,0.99715,0.85061,3.6437,78.34,-0.2596,-0.0001,0.2595,1438.0794,0.159095,-419.245944,-419.236658,-419.235714,-419.281263,32.799,-1838.777700029,-1849.836918645,-1860.505826663,-1711.0695783851 -gdb_126408,CCc1cc([nH]n1)C#C,4.90708,0.88435,0.79268,1.3186,87.12,-0.2301,-0.018,0.2121,1448.4713,0.136321,-380.873053,-380.864265,-380.863321,-380.907307,32.315,-1741.803714187,-1751.398954306,-1760.881870314,-1627.054280902 -gdb_126409,CCc1cc([nH]n1)C#N,4.91091,0.88512,0.79381,2.679,80.47,-0.2635,-0.0427,0.2208,1418.3793,0.126127,-396.976058,-396.967667,-396.966723,-397.01008,30.102,-1657.836107388,-1666.791288327,-1675.68120833,-1549.3184659821 -gdb_126410,CCC1=NNC(=N)C=C1,4.60502,1.02425,0.84657,2.4167,85.57,-0.2064,-0.048,0.1584,1357.2312,0.149458,-398.151996,-398.143644,-398.1427,-398.185229,31.622,-1767.896165916,-1778.652925194,-1788.728837207,-1645.5124581371 -gdb_126411,CCC1=NNC(=N)C=N1,4.7544,1.04987,0.86911,1.1208,81.66,-0.2196,-0.0711,0.1485,1315.4905,0.137578,-414.201745,-414.193499,-414.192555,-414.23503,30.694,-1650.509939813,-1660.444034792,-1669.9269508001,-1534.5362364691 -gdb_126412,CCC1=NNC(=N)N=C1,4.78515,1.04224,0.86491,3.3643,81.29,-0.2188,-0.0729,0.1459,1318.9621,0.137741,-414.203269,-414.194993,-414.194049,-414.236872,30.529,-1651.466263529,-1661.381533238,-1670.864449246,-1535.6921080471 -gdb_126413,CCc1ccc(=O)[nH]n1,4.62498,1.02549,0.84809,3.6147,79.25,-0.2333,-0.0583,0.1751,1331.685,0.137596,-418.058774,-418.050668,-418.049724,-418.09187,30.302,-1721.669460413,-1731.692034161,-1741.1749501691,-1605.937348034 -gdb_126414,CCc1ncc(=O)[nH]n1,4.79192,1.04704,0.86841,2.3368,75.3,-0.2467,-0.0799,0.1668,1292.6636,0.125531,-434.104724,-434.096716,-434.095771,-434.137773,29.501,-1601.899327619,-1611.094216996,-1619.98350949,-1492.515096284 -gdb_126415,CCc1n[nH]c(=O)n1C,3.29075,1.23904,0.91546,3.2383,73.99,-0.2147,0.0263,0.241,1262.4854,0.14834,-435.324573,-435.315323,-435.314379,-435.358892,32.842,-1739.513933846,-1749.706562533,-1759.782474546,-1617.555677169 -gdb_126416,CCc1cnc(=O)[nH]n1,4.8309,1.03842,0.86375,4.7621,74.94,-0.2519,-0.0818,0.1701,1297.2815,0.125609,-434.105412,-434.097371,-434.096427,-434.13875,29.358,-1602.331053811,-1611.505235391,-1620.395155394,-1493.128172577 -gdb_126417,CCc1c(c([nH]n1)C)C,2.83106,1.21625,0.92505,2.3722,86.39,-0.2193,0.0328,0.252,1346.2024,0.182383,-383.317705,-383.307491,-383.306547,-383.353632,36.272,-2020.141606227,-2032.3962294881,-2044.251129516,-1879.700071955 -gdb_126418,CCc1c(c([nH]n1)C)N,2.88243,1.23139,0.9333,1.5627,82.87,-0.207,0.0327,0.2397,1314.5061,0.171596,-399.360807,-399.350809,-399.349865,-399.396041,35.943,-1898.584327801,-1910.0853127531,-1921.347216776,-1764.0853037591 -gdb_126419,CCc1c(c([nH]n1)C)O,2.93239,1.23768,0.93887,1.1041,79.51,-0.2029,0.0294,0.2323,1292.4025,0.158771,-419.238992,-419.229021,-419.228077,-419.274427,35.299,-1834.415257461,-1845.044632412,-1855.71354043,-1706.7799268611 -gdb_126420,CCc1cc([nH]n1)C=O,5.31023,0.85437,0.78095,2.2352,80.26,-0.2572,-0.0635,0.1937,1458.8639,0.136936,-418.054027,-418.045436,-418.044492,-418.088511,30.642,-1718.69067519,-1728.408907073,-1737.891823081,-1603.829545303 -gdb_126421,CCc1cc([nH]n1)CO,5.10225,0.81741,0.74796,1.8352,79.33,-0.2344,0.0186,0.2531,1551.5076,0.160453,-419.233644,-419.224372,-419.223428,-419.268886,33.407,-1831.059339329,-1842.1273430711,-1852.796251089,-1703.3028994921 -gdb_126422,CCc1nc([nH]n1)CO,4.85935,0.88085,0.78577,3.3245,74.6,-0.2437,0.0227,0.2663,1471.4146,0.148472,-435.299895,-435.29052,-435.289576,-435.336294,32.521,-1724.028266744,-1734.1424568061,-1744.218368819,-1603.375228787 -gdb_126423,CCc1c(c([nH]n1)N)C,2.84596,1.22666,0.93095,2.9708,82.79,-0.2002,0.0399,0.2401,1311.3039,0.171477,-399.362694,-399.35263,-399.351686,-399.398014,36.129,-1899.768437284,-1911.228006642,-1922.489910665,-1765.3233790161 -gdb_126424,CCc1c(c([nH]n1)N)N,2.88729,1.2432,0.9399,2.0866,79.15,-0.1955,0.0437,0.2392,1279.6096,0.161129,-415.407528,-415.397912,-415.396968,-415.442045,35.464,-1779.298004446,-1790.149517583,-1800.818425601,-1650.7264304181 -gdb_126425,CCc1c(c([nH]n1)N)O,2.92956,1.26235,0.94568,2.0113,75.59,-0.1975,0.0378,0.2353,1253.3039,0.148109,-435.283289,-435.273623,-435.272679,-435.317837,34.919,-1713.60785229,-1723.539437233,-1733.615349246,-1591.793295174 -gdb_126426,CCc1cc([nH]n1)NC,3.47514,0.95079,0.78924,3.3054,83.57,-0.1951,0.043,0.2381,1505.6688,0.17205,-399.351817,-399.342165,-399.34122,-399.386979,34.979,-1892.943021891,-1904.6611249571,-1915.922401471,-1758.3988172011 -gdb_126427,CCc1nc([nH]n1)NC,4.81228,0.89843,0.79498,3.7506,79.55,-0.2098,0.0418,0.2516,1490.8728,0.160794,-415.424013,-415.414547,-415.413603,-415.458894,33.754,-1789.642490311,-1800.5881297981,-1811.257037816,-1661.299329559 -gdb_126428,CCc1c(c([nH]n1)O)C,2.85688,1.23592,0.93219,2.5919,78.24,-0.2078,0.0432,0.2511,1284.8699,0.158915,-419.241237,-419.231437,-419.230493,-419.276226,35.161,-1835.824015166,-1846.5606941561,-1857.2296021741,-1707.9088155521 -gdb_126429,CCc1c(c([nH]n1)O)N,2.89771,1.24772,0.94111,2.032,74.5,-0.2071,0.043,0.2501,1255.4843,0.148886,-435.287292,-435.278038,-435.277094,-435.321679,34.087,-1716.119770817,-1726.309889468,-1736.385801481,-1594.204184752 -gdb_126430,CCc1c(c([nH]n1)O)O,2.9372,1.26739,0.94614,2.1835,71.03,-0.2057,0.0402,0.2459,1229.6446,0.135841,-455.160856,-455.151627,-455.150683,-455.194818,33.754,-1649.050981388,-1658.3682350201,-1667.851151028,-1533.606268131 -gdb_126431,CCc1cc([nH]n1)OC,3.60387,0.9595,0.80004,2.8434,79.1,-0.2117,0.0426,0.2543,1468.1984,0.159743,-419.227404,-419.218044,-419.2171,-419.262346,33.603,-1827.143683169,-1838.1564661191,-1848.825374137,-1699.198990632 -gdb_126432,CCc1c(c[nH]n1)C#C,1.95416,1.7462,0.98654,1.8575,83.32,-0.2234,0.0027,0.2261,1192.0002,0.136374,-380.873723,-380.864983,-380.864038,-380.907571,32.427,-1742.224145217,-1751.849505768,-1761.331794267,-1627.2199432781 -gdb_126433,CCc1c(c[nH]n1)C#N,1.96361,1.75897,0.99141,4.3378,77.29,-0.2605,-0.02,0.2405,1165.4624,0.126424,-396.98028,-396.971992,-396.971048,-397.013892,30,-1660.485450386,-1669.505264752,-1678.395184755,-1551.7105302901 -gdb_126434,CCc1c(c[nH]n1)C=O,2.06608,1.5261,0.93787,2.4986,77.33,-0.2462,-0.0418,0.2043,1234.4113,0.13709,-418.052122,-418.043594,-418.04265,-418.085965,30.697,-1717.495270545,-1727.253035495,-1736.735951503,-1602.231907389 -gdb_126435,CCc1c(c[nH]n1)CO,2.08911,1.40877,0.90018,1.8623,78.03,-0.2266,0.0319,0.2585,1308.252,0.15988,-419.228803,-419.219307,-419.218363,-419.264522,33.798,-1828.02156826,-1838.9490099861,-1849.617918004,-1700.5644502161 -gdb_126436,CCc1c(c[nH]n1)NC,2.0373,1.48817,0.92482,2.2869,82.77,-0.1861,0.0348,0.2209,1313.8383,0.172197,-399.34695,-399.337412,-399.336468,-399.381677,34.878,-1889.888935588,-1901.67857468,-1912.940478703,-1755.0717644831 -gdb_126437,CCc1c(c[nH]n1)OC,2.00751,1.59584,0.95078,3.026,78.81,-0.2064,0.0303,0.2367,1266.4011,0.159784,-419.221468,-419.212169,-419.211225,-419.256027,33.626,-1823.418789745,-1834.4698507441,-1845.138758762,-1695.2337612611 -gdb_126438,CCc1c(=O)cc[nH]n1,2.60685,1.51511,0.96947,4.7993,78.82,-0.2234,-0.0309,0.1925,1187.0112,0.137415,-418.047425,-418.039209,-418.038265,-418.080727,30.658,-1714.547860772,-1724.5014085301,-1733.984324538,-1598.9450152471 -gdb_126439,CCC1=NNC=NC1=N,2.70447,1.5113,0.98105,3.8964,79.53,-0.2262,-0.0346,0.1916,1176.5283,0.138016,-414.208134,-414.199896,-414.198952,-414.241449,30.565,-1654.519094814,-1664.4582098651,-1673.941125873,-1538.5642167401 -gdb_126440,CCc1c(n[nH]n1)C#C,1.90711,1.82274,0.99803,0.6296,79.07,-0.2423,-0.022,0.2203,1167.6151,0.124928,-396.913133,-396.904607,-396.903662,-396.947122,31.01,-1618.350103563,-1627.220570787,-1636.109863281,-1509.81175436 -gdb_126441,CCc1c(n[nH]n1)C#N,1.89815,1.84441,1.00226,4.0103,73.19,-0.28,-0.0464,0.2336,1143.3147,0.114677,-413.016569,-413.008404,-413.00746,-413.05091,28.793,-1534.652953143,-1542.860770863,-1551.157694861,-1432.712861075 -gdb_126442,CCc1c(n[nH]n1)C=O,2.14484,1.51051,0.94805,3.3928,73.23,-0.2572,-0.0607,0.1964,1211.254,0.125347,-434.087049,-434.078659,-434.077715,-434.121046,29.533,-1590.808106044,-1599.763286983,-1608.653206986,-1482.018753241 -gdb_126443,CCc1c(n[nH]n1)CC,1.82148,1.63091,0.97562,0.5289,80.96,-0.2466,0.0029,0.2495,1281.1602,0.172257,-399.354648,-399.345228,-399.344284,-399.390421,33.704,-1894.71949987,-1906.583185024,-1917.845089047,-1760.5587031791 -gdb_126444,CCc1c(n[nH]n1)CO,1.94215,1.68385,1.00391,1.0473,73.8,-0.2548,-0.0037,0.251,1194.6676,0.149251,-435.276152,-435.267217,-435.266273,-435.310359,32.213,-1709.129320557,-1719.519614579,-1729.595526592,-1587.100782872 -gdb_126445,CCc1c(n[nH]n1)NC,2.15213,1.46093,0.93594,1.4374,78.8,-0.2012,0.0133,0.2145,1288.7605,0.160664,-415.396618,-415.387125,-415.386181,-415.431688,33.791,-1772.451881256,-1783.380578,-1794.049486018,-1644.2273197051 -gdb_126446,CCc1c(n[nH]n1)OC,2.12668,1.56499,0.96359,1.051,74.76,-0.2241,0.0072,0.2313,1239.7879,0.148384,-435.271996,-435.262812,-435.261868,-435.306624,32.401,-1706.521393153,-1716.755437434,-1726.831349447,-1584.757036757 -gdb_126447,CCC1=NNN=CC1=N,2.65917,1.50457,0.97222,1.7968,81.1,-0.2203,-0.0401,0.1802,1183.9797,0.137635,-414.178951,-414.170679,-414.169735,-414.212246,30.719,-1636.206499667,-1646.124279412,-1655.60719542,-1520.239071413 -gdb_126448,CCC1=NNN=NC1=N,2.7759,1.49516,0.98335,2.7469,76.7,-0.242,-0.0628,0.1792,1158.0543,0.125057,-430.205283,-430.197027,-430.196083,-430.239008,30.018,-1504.125895311,-1513.164534947,-1522.05445495,-1394.805669894 -gdb_126449,CCc1cc(on1)C#C,4.89862,0.90048,0.79858,2.9006,83.46,-0.2474,-0.0423,0.205,1422.2963,0.12321,-400.722171,-400.713623,-400.712679,-400.756018,31.172,-1659.394839744,-1668.252129279,-1677.142049282,-1551.127574429 -gdb_126450,CCc1cc(on1)C#N,4.87752,0.9025,0.79937,4.6349,76.66,-0.2844,-0.0688,0.2156,1393.1071,0.112835,-416.822035,-416.813841,-416.812897,-416.855718,29.118,-1573.4562271761,-1581.646474644,-1589.943398642,-1471.4634243521 -gdb_126451,CCC1=NOC(=N)C=C1,4.56358,1.04181,0.85709,3.6602,81.41,-0.2361,-0.0689,0.1673,1330.0127,0.135831,-418.000933,-417.992614,-417.99167,-418.034239,30.98,-1685.373712344,-1695.262626675,-1704.745542683,-1569.7733768551 -gdb_126452,CCC1=NOC(=N)C=N1,4.71757,1.06414,0.8776,1.5998,77.12,-0.2567,-0.0898,0.1669,1290.8643,0.123882,-434.048727,-434.040508,-434.039563,-434.082093,30.082,-1566.760706146,-1575.823191124,-1584.712483618,-1457.575395164 -gdb_126453,CCC1=NOC(=N)N1C,3.27113,1.24991,0.91986,3.962,75.63,-0.2161,0.0135,0.2296,1265.1812,0.147189,-435.274074,-435.264767,-435.263823,-435.30893,32.889,-1707.825356855,-1717.982217529,-1728.058129542,-1586.204072511 -gdb_126454,CCC1=NOC(=N)N=C1,4.76355,1.05204,0.87093,4.3955,76.96,-0.2538,-0.0931,0.1607,1297.8868,0.123722,-434.044844,-434.036541,-434.035597,-434.07908,30.043,-1564.3240886991,-1573.333862921,-1582.223782924,-1455.684710547 -gdb_126455,CCc1nc(on1)C#C,4.55867,0.96922,0.83683,1.4378,78.1,-0.2721,-0.0589,0.2132,1351.7742,0.11171,-416.784914,-416.776559,-416.775615,-416.818555,29.968,-1550.1624655871,-1558.251684106,-1566.548608104,-1448.1433073851 -gdb_126456,CCc1nc(on1)C#N,4.55383,0.97014,0.8375,3.4985,71.76,-0.3089,-0.0875,0.2214,1324.6747,0.101156,-432.881302,-432.873274,-432.87233,-432.914784,28.064,-1462.042631735,-1469.447865444,-1477.151793437,-1366.301073569 -gdb_126457,CCc1ccc(=O)on1,4.61026,1.0396,0.85722,5.4642,75.17,-0.265,-0.0821,0.1829,1307.7627,0.123706,-437.901374,-437.893242,-437.892298,-437.934526,29.948,-1635.170482308,-1644.288188078,-1653.178108081,-1526.211074566 -gdb_126458,CCc1ncc(=O)on1,4.76188,1.0616,0.87739,3.4762,71.09,-0.2653,-0.1055,0.1598,1269.4069,0.111688,-453.946216,-453.938173,-453.937228,-453.979411,29.108,-1514.705069542,-1522.98944336,-1531.285739849,-1412.150018654 -gdb_126459,CCc1noc(=O)n1C,3.29237,1.24947,0.9213,5.7281,70.24,-0.2465,0.0047,0.2512,1243.8206,0.13551,-455.181196,-455.172238,-455.171294,-455.215349,31.543,-1661.814514448,-1671.301823019,-1680.784739027,-1546.48965541 -gdb_126460,CCc1cnc(=O)on1,4.82001,1.05051,0.87175,5.8646,70.75,-0.2731,-0.1059,0.1671,1275.5095,0.111637,-453.946685,-453.938576,-453.937632,-453.980406,29.033,-1514.999371263,-1523.242329487,-1531.539253485,-1412.774390109 -gdb_126461,CCc1c(c(on1)C)C,2.85849,1.22275,0.93055,3.1916,82.58,-0.2369,0.0035,0.2404,1325.6888,0.169443,-403.173012,-403.163072,-403.162128,-403.20845,35.143,-1941.6163849851,-1953.154392968,-1964.416296991,-1807.6055629451 -gdb_126462,CCc1c(c(on1)C)N,2.94309,1.22589,0.93728,3.7506,79.74,-0.2081,0.0057,0.2139,1298.5143,0.158497,-419.21558,-419.205781,-419.204837,-419.250573,34.955,-1819.724016753,-1830.461323252,-1841.13023127,-1691.811327175 -gdb_126463,CCc1cc(on1)C=O,5.28045,0.86388,0.78133,4.9398,76.1,-0.2718,-0.0808,0.191,1441.2981,0.123466,-437.897008,-437.888536,-437.887592,-437.931094,29.866,-1632.4307780141,-1641.335130724,-1650.225050727,-1524.057463678 -gdb_126464,CCc1nc(on1)C=O,5.00663,0.92001,0.81525,3.2276,70.75,-0.288,-0.0979,0.1901,1374.218,0.111889,-453.959774,-453.951449,-453.950505,-453.993724,28.822,-1523.212836564,-1531.320252844,-1539.617176842,-1421.131554971 -gdb_126465,CCc1nc(on1)CN,3.21154,1.04234,0.83065,2.2129,74.3,-0.2486,-0.0149,0.2337,1409.5474,0.148177,-435.274302,-435.265096,-435.264152,-435.309433,32.307,-1707.968428907,-1718.18866799,-1728.264580003,-1586.519709538 -gdb_126466,CCc1cc(on1)CO,3.59588,0.91721,0.77578,2.1578,75.34,-0.2525,-0.0076,0.245,1486.6222,0.147076,-439.085316,-439.076158,-439.075213,-439.120436,32.581,-1750.253122872,-1760.504109896,-1770.5793944,-1629.15769107 -gdb_126467,CCc1nc(on1)CO,3.23192,1.04105,0.83124,1.3026,70.66,-0.2781,-0.0244,0.2537,1382.6014,0.1354,-455.154048,-455.144965,-455.14402,-455.18909,31.55,-1644.7789001161,-1654.187770062,-1663.670058561,-1530.011896579 -gdb_126468,CCc1c(c(on1)N)C,2.87239,1.24637,0.93789,3.5787,79.22,-0.2063,0.0203,0.2266,1285.448,0.158557,-419.222268,-419.212521,-419.211577,-419.257214,35.057,-1823.920796945,-1834.690733912,-1845.35964193,-1695.978614444 -gdb_126469,CCc1c(c(on1)N)N,2.91354,1.25656,0.94664,3.4429,75.84,-0.2045,0.0207,0.2252,1256.6367,0.148063,-435.265991,-435.256642,-435.255698,-435.30029,34.461,-1702.753201608,-1712.883706904,-1722.959618917,-1580.782394751 -gdb_126470,CCc1cc(on1)NC,5.01149,0.85578,0.7793,3.6946,81.25,-0.2026,0.0233,0.226,1526.3051,0.159063,-419.211251,-419.201741,-419.200797,-419.2463,33.952,-1817.007530292,-1827.926186892,-1838.5950949101,-1689.1299812181 -gdb_126471,CCc1nc(on1)NC,4.99192,0.90497,0.80479,3.0038,76.34,-0.2279,0.0157,0.2436,1464.0065,0.147874,-435.285525,-435.276191,-435.275247,-435.320436,32.677,-1715.0109624141,-1725.150880345,-1735.226792358,-1593.424191065 -gdb_126472,CCc1noc(=NC)o1,6.36639,0.86898,0.77558,2.3049,74.08,-0.238,-0.0008,0.2373,1482.2745,0.13417,-455.140288,-455.130945,-455.13,-455.17719,31.85,-1636.144376276,-1645.390093882,-1654.872382381,-1522.544539479 -gdb_126473,CCc1cc(on1)OC,5.20248,0.87177,0.78952,1.9132,76.57,-0.2248,0.0143,0.2391,1485.2394,0.146734,-439.083927,-439.074749,-439.073805,-439.118755,32.445,-1749.3815128711,-1759.619949715,-1769.695861728,-1628.102848441 -gdb_126474,CCc1nc(on1)OC,5.03746,0.92709,0.82562,1.5915,71.71,-0.2569,0.0027,0.2596,1415.9241,0.135537,-455.153531,-455.144608,-455.143664,-455.187967,31.119,-1644.454477963,-1653.963749349,-1663.446665357,-1529.307203972 -gdb_126475,CCc1c(con1)C#C,1.97636,1.73413,0.98613,2.406,78.86,-0.2445,-0.0254,0.2191,1175.8671,0.123309,-400.723077,-400.714554,-400.71361,-400.756648,31.304,-1659.963362898,-1668.8363401581,-1677.726260161,-1551.522905099 -gdb_126476,CCc1c(con1)C#N,1.98262,1.74757,0.9904,1.2656,73.1,-0.2831,-0.0491,0.234,1150.249,0.113134,-416.82697,-416.818834,-416.81789,-416.860409,29.077,-1576.5529840911,-1584.779627081,-1593.076551079,-1474.4070690711 -gdb_126477,CCc1c(con1)C=O,2.04627,1.54203,0.93779,1.774,72.8,-0.2641,-0.0637,0.2004,1218.8773,0.123669,-437.899129,-437.890681,-437.889736,-437.932974,29.892,-1633.7617246031,-1642.681137529,-1651.570430023,-1525.237180598 -gdb_126478,CCc1c(con1)CO,2.07221,1.42565,0.90145,4.1758,73.94,-0.2477,-0.0001,0.2476,1290.5079,0.147006,-439.07988,-439.070673,-439.069729,-439.114805,32.638,-1746.841983948,-1757.062223031,-1767.138135044,-1625.624187891 -gdb_126479,CCc1c(con1)NC,2.02783,1.49938,0.92583,3.9404,78.59,-0.2066,0.0042,0.2107,1296.9237,0.159385,-419.198977,-419.189738,-419.188794,-419.233366,33.574,-1809.3054848261,-1820.394196365,-1831.063104383,-1681.013779812 -gdb_126480,CCc1c(con1)OC,2.00232,1.60501,0.95198,3.5857,74.71,-0.2295,-0.0011,0.2284,1249.5568,0.146935,-439.072747,-439.063737,-439.062793,-439.10707,32.307,-1742.365962251,-1752.709820607,-1762.78573262,-1620.770405776 -gdb_126481,CCC1=NOC=CC1=N,2.58449,1.51892,0.96792,2.225,79.76,-0.238,-0.0455,0.1925,1191.4291,0.136253,-417.994591,-417.986386,-417.985442,-418.027768,30.723,-1681.3940502661,-1691.354500623,-1700.837416631,-1565.712766116 -gdb_126482,CCc1c(=O)ccon1,2.60303,1.51886,0.97049,1.7883,74.27,-0.2475,-0.0609,0.1866,1172.1225,0.1238,-437.890029,-437.881903,-437.880959,-437.923298,29.89,-1628.0513927031,-1637.172863527,-1646.06278353,-1519.165403514 -gdb_126483,CCC1=NOC=NC1=N,2.70006,1.51474,0.98194,0.7284,74.84,-0.2633,-0.0561,0.2072,1161.8185,0.124635,-434.056761,-434.04865,-434.047706,-434.090074,29.676,-1571.802113452,-1580.932369402,-1589.822289405,-1462.583544493 -gdb_126484,CCc1c(=O)ncon1,2.71547,1.51982,0.98613,2.2634,69.35,-0.2614,-0.0732,0.1883,1141.794,0.112062,-453.949178,-453.941143,-453.940199,-453.982581,28.868,-1516.5637512001,-1524.85314509,-1533.150069088,-1414.139222184 -gdb_126485,CCc1c(non1)C#C,1.94492,1.79808,0.99873,3.9385,74.88,-0.2751,-0.0592,0.2159,1151.1815,0.111277,-416.744459,-416.736105,-416.735161,-416.778024,30.22,-1524.776588992,-1532.86643502,-1541.163359018,-1422.7097401061 -gdb_126486,CCc1c(non1)C#N,1.9626,1.80476,1.00356,3.0802,69.3,-0.3189,-0.0857,0.2332,1125.6726,0.100768,-432.843962,-432.835924,-432.834979,-432.877465,28.252,-1438.611445675,-1446.010404294,-1453.713704778,-1342.883065198 -gdb_126487,CCc1c(non1)C=O,2.09667,1.54295,0.94874,4.4292,68.8,-0.2808,-0.0929,0.1879,1195.3082,0.111232,-453.914936,-453.906539,-453.905595,-453.949002,29.121,-1495.076588022,-1503.138823654,-1511.435747652,-1393.068097473 -gdb_126488,CCc1c(non1)CC,1.77616,1.682,0.97656,4.038,77.06,-0.2879,-0.035,0.2529,1262.8539,0.158598,-419.189144,-419.179839,-419.178895,-419.224946,32.985,-1803.135188829,-1814.182484774,-1824.851392792,-1675.730154032 -gdb_126489,CCc1c(non1)CO,1.95723,1.67238,1.00074,2.5414,70.06,-0.2907,-0.0418,0.2488,1181.9746,0.135607,-455.110079,-455.101294,-455.100349,-455.144178,31.453,-1617.187956895,-1626.783824523,-1636.266113022,-1501.829212371 -gdb_126490,CCc1c(non1)NC,2.10995,1.4889,0.93728,4.8867,74.96,-0.231,-0.0211,0.2099,1271.4354,0.147353,-435.23341,-435.224206,-435.223262,-435.267813,32.839,-1682.308330879,-1692.52982498,-1702.605736993,-1560.402784958 -gdb_126491,CCc1c(non1)OC,2.10471,1.58036,0.96453,3.6215,71.01,-0.2618,-0.0289,0.2329,1224.1908,0.135038,-455.107371,-455.098469,-455.097524,-455.14169,31.361,-1615.488662523,-1625.011111598,-1634.4934000971,-1500.267969979 -gdb_126492,CCC1=NON=CC1=N,2.6524,1.49556,0.96758,2.0424,76.61,-0.2627,-0.0746,0.1881,1175.2885,0.123566,-434.004998,-433.996823,-433.995879,-434.038268,30.142,-1539.320365085,-1548.410460459,-1557.300380462,-1430.074813239 -gdb_126493,CCc1c(=O)cnon1,2.67011,1.49586,0.97008,1.0455,71.17,-0.2596,-0.0923,0.1672,1156.5572,0.111087,-453.896599,-453.888505,-453.88756,-453.929959,29.327,-1483.569955489,-1491.822326348,-1500.118622837,-1381.118443586 -gdb_126494,CCC1=NON=NC1=N,2.75374,1.48888,0.97789,1.8838,72.92,-0.2677,-0.0923,0.1755,1149.9886,0.110668,-450.03873,-450.030443,-450.029498,-450.072497,29.945,-1411.883327329,-1420.013961442,-1428.310257931,-1309.327021423 -gdb_126495,CCc1c(=O)nnon1,2.76153,1.49393,0.98106,2.7014,67.58,-0.2636,-0.1105,0.1531,1131.2326,0.097895,-469.927653,-469.91937,-469.918426,-469.961571,29.373,-1354.452448631,-1361.697040036,-1369.400968029,-1258.728460717 -gdb_126496,CCC1CC2=CC=NN12,3.29714,1.34979,1.01934,2.8348,82.45,-0.2327,0.0346,0.2673,1191.9173,0.161493,-382.066208,-382.058138,-382.057194,-382.099389,30.278,-1862.6675951681,-1874.4904922371,-1885.159400255,-1733.873882954 -gdb_126497,CCC1CC2=CN=NN12,3.32833,1.34939,1.0232,5.1809,78.37,-0.2491,0.0118,0.2608,1170.4598,0.149383,-398.100737,-398.09282,-398.091875,-398.133675,29.388,-1735.730682085,-1746.7604077781,-1756.835692282,-1613.1618591511 -gdb_126498,CCC1CC2=NC=NN12,3.42436,1.33571,1.02151,3.8198,77.52,-0.252,0.0216,0.2737,1171.639,0.149939,-398.124944,-398.117005,-398.116061,-398.158149,29.166,-1750.9207924481,-1761.9367129431,-1772.012624956,-1628.519514417 -gdb_126499,CCC1CN2N=CC=C12,3.53512,1.23241,0.97232,3.1358,82.47,-0.2334,0.0322,0.2656,1237.2117,0.161599,-382.062438,-382.054337,-382.053393,-382.095683,30.204,-1860.301886238,-1872.105330528,-1882.774238546,-1731.5483346001 -gdb_126500,CCC1CN2N=CN=C12,3.52228,1.27843,0.999,3.6869,77.63,-0.2528,0.02,0.2728,1195.7008,0.150104,-398.121371,-398.113392,-398.112448,-398.154652,29.079,-1748.678702791,-1759.669522926,-1769.745434939,-1626.3251154441 -gdb_126501,CCC1CN2N=NC=C12,3.57269,1.23165,0.97403,5.4266,78.38,-0.25,0.0096,0.2596,1216.0461,0.149493,-398.096865,-398.088924,-398.08798,-398.129876,29.329,-1733.300967237,-1744.3156327141,-1754.391544727,-1610.7779524601 -gdb_126502,CCCc1c(cn[nH]1)C,2.9237,1.00381,0.79845,2.7019,85.73,-0.221,0.0293,0.2503,1499.1214,0.183331,-383.310293,-383.300455,-383.299511,-383.346453,35.028,-2015.4905095191,-2027.9810761641,-2039.835976192,-1875.1951848441 -gdb_126503,CCCc1c(cno1)C,2.93895,1.01097,0.79776,3.2917,82.65,-0.24,-0.0018,0.2382,1487.6039,0.170358,-403.16439,-403.154849,-403.153905,-403.19994,33.923,-1936.2060023871,-1947.9943864611,-1959.256290484,-1802.2654613551 -gdb_126504,CCCc1c(nn[nH]1)C,3.03503,0.99076,0.79653,4.7342,81.96,-0.2365,0.0069,0.2434,1484.4626,0.171122,-399.349776,-399.340062,-399.339118,-399.38625,34.052,-1891.6622760221,-1903.3414735301,-1914.603377553,-1757.9413631401 -gdb_126505,CCCc1c(nno1)C,3.08192,0.99561,0.79646,4.2126,79.19,-0.2539,-0.0286,0.2253,1471.0137,0.157764,-419.209235,-419.199694,-419.19875,-419.244974,33.451,-1815.742472148,-1826.6416759691,-1837.3105839871,-1688.2979042841 -gdb_126506,CCCc1cn[nH]c1C,3.00094,0.98058,0.78919,2.6088,85.6,-0.2219,0.0285,0.2504,1510.6603,0.183345,-383.310345,-383.300557,-383.299613,-383.346195,35.02,-2015.523139987,-2028.0450820821,-2039.89998211,-1875.0332875221 -gdb_126507,CCCc1c([nH]nn1)C,3.01544,0.99446,0.79485,4.4437,82.24,-0.2377,0.0056,0.2433,1489.1933,0.171264,-399.349994,-399.34039,-399.339446,-399.385869,34.02,-1891.799072984,-1903.5472964821,-1914.809200505,-1757.7022822111 -gdb_126508,CCCc1cnoc1C,3.05676,0.96552,0.77946,3.4057,82.13,-0.2406,-0.0029,0.2377,1509.6024,0.170214,-403.164263,-403.154705,-403.153761,-403.19998,33.958,-1936.1263087441,-1947.9040251651,-1959.165929188,-1802.2905617151 -gdb_126509,CCCc1c(onn1)C,3.08552,0.98332,0.79013,4.0696,78.93,-0.2543,-0.0296,0.2247,1479.9354,0.157789,-419.209271,-419.199805,-419.198861,-419.244674,33.44,-1815.7650624721,-1826.7113294681,-1837.3802374861,-1688.109651584 -gdb_126510,CCCc1c(cn[nH]1)N,3.02682,0.99898,0.79792,2.4262,82.45,-0.196,0.0293,0.2253,1476.0473,0.172403,-399.353109,-399.343364,-399.34242,-399.388921,34.872,-1893.7537635191,-1905.4135082481,-1916.675412271,-1759.617439679 -gdb_126511,CCCc1c(cno1)N,3.04368,1.00354,0.79486,3.8628,79.62,-0.2082,-0.0004,0.2078,1465.5415,0.159297,-419.206484,-419.197004,-419.19606,-419.24217,33.814,-1814.016194889,-1824.9536767591,-1835.622584777,-1686.538369048 -gdb_126512,CCCc1c(nn[nH]1)N,3.1555,0.98557,0.79688,4.328,78.89,-0.2081,0.0073,0.2154,1460.1213,0.160605,-415.396335,-415.386955,-415.386011,-415.431625,33.679,-1772.2742962091,-1783.2739014701,-1793.942809488,-1644.1877866381 -gdb_126513,CCCc1c(nno1)N,3.17551,0.99404,0.8008,4.0579,76.01,-0.2262,-0.0291,0.197,1441.5965,0.146976,-435.253893,-435.244482,-435.243538,-435.289414,33.06,-1695.161597726,-1705.253197464,-1715.329109477,-1573.9576068671 -gdb_126514,CCCc1cn[nH]c1N,3.1129,0.97709,0.79061,3.17,82.17,-0.2017,0.0378,0.2395,1485.1336,0.172438,-399.355504,-399.345891,-399.344947,-399.390737,34.884,-1895.256647574,-1906.999223491,-1918.261127514,-1760.7569960231 -gdb_126515,CCCc1c([nH]nn1)N,3.1435,0.98538,0.78792,4.8309,78.89,-0.2169,0.0134,0.2303,1471.4829,0.16024,-415.39399,-415.384522,-415.383578,-415.429485,33.9,-1770.802787604,-1781.7471720731,-1792.416080091,-1642.8449173781 -gdb_126516,CCCc1cnoc1N,3.18845,0.96787,0.78862,3.8872,78.78,-0.2095,0.0146,0.2241,1472.7042,0.159376,-419.213329,-419.203982,-419.203037,-419.248468,33.897,-1818.311493994,-1829.3324345611,-1840.00071507,-1690.4904207301 -gdb_126517,CCCc1c(onn1)N,3.16853,0.98874,0.80038,4.8708,76.12,-0.222,-0.0139,0.2081,1441.9579,0.146522,-435.259217,-435.249838,-435.248894,-435.294747,33.743,-1698.502455642,-1708.6141356681,-1718.6900476811,-1577.304112364 -gdb_126518,CCCc1c(cn[nH]1)O,3.05501,0.99346,0.79505,3.8773,78.68,-0.2056,0.025,0.2306,1461.3656,0.159671,-419.229457,-419.219958,-419.219014,-419.264948,34.074,-1828.4319591461,-1839.3575183451,-1850.0264263631,-1700.8317690501 -gdb_126519,CCCc1c(nn[nH]1)O,3.20731,0.98241,0.79573,3.4278,75.2,-0.2204,0.0009,0.2213,1444.6781,0.148331,-435.276359,-435.267337,-435.266393,-435.31137,32.49,-1709.2592149201,-1719.5949156591,-1729.670827672,-1587.7351944711 -gdb_126520,CCCc1c(nno1)O,3.24618,0.99075,0.79976,2.9597,72.53,-0.2375,-0.036,0.2014,1424.4436,0.134753,-455.131852,-455.122891,-455.121947,-455.166663,31.871,-1630.850710352,-1640.336136396,-1649.8190524041,-1515.9387522361 -gdb_126521,CCCc1cn[nH]c1O,3.15667,0.97396,0.79083,2.79,77.87,-0.2105,0.0406,0.2511,1467.642,0.15981,-419.23365,-419.22424,-419.223296,-419.269055,33.924,-1831.0631043831,-1842.0445118831,-1852.7134199011,-1703.408948513 -gdb_126522,CCCc1cc(n[nH]1)C,5.21139,0.73832,0.69036,2.4242,87,-0.2265,0.0318,0.2583,1727.7088,0.183199,-383.313965,-383.304155,-383.303211,-383.349823,35.183,-2017.7947225671,-2030.3028594641,-2042.157759492,-1877.3098901741 -gdb_126523,CCCc1cc(no1)C,5.65011,0.7449,0.69889,2.9267,83.6,-0.2457,0.0014,0.2472,1696.1323,0.170289,-403.168898,-403.159402,-403.158458,-403.204136,34.029,-1939.0348129591,-1950.8514349381,-1962.113338961,-1804.8984891191 -gdb_126524,CCCc1cc(n[nH]1)N,5.28943,0.74288,0.69308,2.26,83.37,-0.1957,0.0362,0.2319,1682.8805,0.172513,-399.362288,-399.352734,-399.35179,-399.397576,35.017,-1899.51366863,-1911.2932675781,-1922.555171601,-1765.0485300741 -gdb_126525,CCCc1cc(no1)N,5.7087,0.75124,0.70315,3.0048,80.07,-0.2252,0.0093,0.2345,1649.0966,0.159716,-419.218119,-419.208926,-419.207982,-419.252854,33.7,-1821.3172621041,-1832.4348390571,-1843.1037470751,-1693.2426752041 -gdb_126526,CCCc1cc(n[nH]1)O,5.31833,0.74373,0.69414,2.5307,78.96,-0.2144,0.0298,0.2441,1652.7441,0.160214,-419.242704,-419.233479,-419.232534,-419.277787,33.728,-1836.7445708691,-1847.8420675341,-1858.510348043,-1708.8883571011 -gdb_126527,CCCc1cc(no1)O,5.79788,0.75015,0.70255,1.9336,75.77,-0.2454,0.0012,0.2466,1621.312,0.147449,-439.096928,-439.088068,-439.087124,-439.13146,32.286,-1757.5397573801,-1767.9777420861,-1778.0536540991,-1636.0753502861 -gdb_126528,CCCc1ccnn1C,3.22229,1.01399,0.8269,2.6459,85.97,-0.2267,0.0283,0.255,1454.8643,0.183457,-383.304532,-383.294914,-383.293969,-383.340247,34.341,-2011.8754301701,-2024.5040487951,-2036.358321314,-1871.3008639901 -gdb_126529,CCCc1cnn(c1)C,5.16352,0.74078,0.6894,2.2111,87.25,-0.2252,0.0266,0.2518,1722.6782,0.183237,-383.303206,-383.293424,-383.29248,-383.339603,34.463,-2011.043353236,-2023.5690603851,-2035.423960413,-1870.8967481941 -gdb_126530,CCCc1cn(nn1)C,5.60617,0.74982,0.70424,4.1044,83.47,-0.2428,0.0057,0.2486,1681.5044,0.171283,-399.34361,-399.334065,-399.333121,-399.379374,33.527,-1887.793055528,-1899.5783020571,-1910.84020608,-1753.626611256 -gdb_126531,CCCc1cncnn1,4.68556,0.88944,0.79987,2.7626,80.63,-0.2345,-0.0702,0.1643,1457.6272,0.148677,-398.148524,-398.14005,-398.139106,-398.183257,30.314,-1765.717454668,-1776.397657848,-1786.473569861,-1644.2750103891 -gdb_126532,CCCc1cnncn1,4.81271,0.87747,0.79128,3.4258,80.62,-0.2349,-0.0687,0.1662,1465.676,0.148775,-398.14972,-398.14127,-398.140325,-398.184085,30.268,-1766.467955432,-1777.1632188281,-1787.238503332,-1644.7945878411 -gdb_126533,CCCc1cnnn1C,3.26033,1.00897,0.8251,4.9766,81.82,-0.2435,0.0074,0.2509,1438.0793,0.171468,-399.342361,-399.332918,-399.331973,-399.377689,33.396,-1887.009296787,-1898.8585492341,-1910.119825748,-1752.569258591 -gdb_126534,CCCc1cnnnn1,4.82638,0.88298,0.79918,5.233,76.95,-0.2531,-0.0874,0.1657,1439.423,0.13504,-414.14348,-414.134874,-414.13393,-414.178483,30.229,-1613.9481279281,-1623.6563196671,-1633.1392356751,-1499.0524850461 -gdb_126535,CCCc1c[nH]nc1C,3.05324,0.98684,0.79672,1.9298,85.33,-0.2266,0.0318,0.2583,1497.3856,0.183209,-383.310903,-383.301173,-383.300229,-383.346464,35.176,-2015.873290009,-2028.4316276261,-2040.286527654,-1875.2020874431 -gdb_126536,CCCc1c[nH]nc1N,3.18538,0.9857,0.80021,1.7905,82.06,-0.198,0.0368,0.2348,1469.5567,0.172578,-399.359327,-399.349854,-399.34891,-399.394037,34.973,-1897.655614481,-1909.486041658,-1920.747945681,-1762.8277757231 -gdb_126537,CCCc1c[nH]nc1O,3.27168,0.99781,0.81097,1.8538,78.11,-0.2142,0.0312,0.2454,1437.3548,0.160254,-419.240269,-419.231065,-419.23012,-419.274907,33.776,-1835.2165864541,-1846.3272608081,-1856.995541317,-1707.0811311811 -gdb_126538,CCCc1conc1C,3.06763,0.98456,0.79523,3.2714,81.21,-0.2484,-0.0005,0.248,1481.6843,0.170265,-403.162842,-403.153363,-403.152419,-403.198089,34.008,-1935.2346184551,-1947.0619080871,-1958.32381211,-1801.103942196 -gdb_126539,CCCc1conc1N,3.21995,0.99492,0.80768,3.3979,77.91,-0.2302,0.008,0.2382,1440.3077,0.15983,-419.212546,-419.203423,-419.202479,-419.246941,33.602,-1817.820154447,-1828.98165703,-1839.650565048,-1689.5322144871 -gdb_126540,CCCc1conc1O,3.29039,0.99504,0.80958,2.0706,74.16,-0.2527,0.0006,0.2533,1422.0273,0.147551,-439.09168,-439.08283,-439.081886,-439.126101,32.246,-1754.2465901481,-1764.6908499441,-1774.766761957,-1632.7125295551 -gdb_126541,CCCc1[nH]nc(n1)C,4.53915,0.80348,0.71628,2.5716,82.29,-0.2438,0.0217,0.2655,1644.583,0.171831,-399.381172,-399.371595,-399.370651,-399.417054,33.892,-1911.363548586,-1923.1287148271,-1934.39061885,-1777.271150376 -gdb_126542,CCCc1nc(no1)C,5.41438,0.77774,0.72563,1.7197,78.78,-0.2733,-0.0122,0.2611,1630.7609,0.158794,-419.236906,-419.227541,-419.226596,-419.272522,32.888,-1833.106273687,-1844.115919092,-1854.784199601,-1705.584522216 -gdb_126543,CCCc1[nH]nc(n1)N,4.63453,0.80977,0.72129,2.0872,78.87,-0.2071,0.0262,0.2333,1599.809,0.161318,-415.43234,-415.4231,-415.422156,-415.467366,33.656,-1794.8677577541,-1805.955214275,-1816.624122293,-1666.6155858071 -gdb_126544,CCCc1nc(no1)N,5.49379,0.78535,0.73019,2.0322,75.28,-0.2344,-0.0039,0.2305,1584.0364,0.148303,-435.288794,-435.279745,-435.278801,-435.323941,32.591,-1717.062289335,-1727.381047331,-1737.456959344,-1595.62361011 -gdb_126545,CCCc1[nH]nc(n1)O,4.66942,0.80913,0.72096,3.5142,74.41,-0.2292,0.0168,0.246,1573.3677,0.149095,-435.309928,-435.301023,-435.300079,-435.344735,32.201,-1730.3240645411,-1740.733183833,-1750.809095846,-1608.672032256 -gdb_126546,CCCc1nc(no1)O,5.44714,0.78702,0.73199,3.4878,71.01,-0.2597,-0.0155,0.2442,1555.1719,0.135968,-455.163933,-455.155178,-455.154233,-455.19904,31.141,-1650.981826581,-1660.596519479,-1670.078807978,-1536.2556111291 -gdb_126547,CCCc1nccnn1,4.69287,0.90782,0.81279,2.2304,81.02,-0.233,-0.0696,0.1634,1442.1402,0.148623,-398.149956,-398.141514,-398.140569,-398.184269,30.337,-1766.616047556,-1777.316331024,-1787.391615528,-1644.910049497 -gdb_126548,CCCc1ncnn1C,3.21923,1.03623,0.84105,3.3745,81.3,-0.248,0.0148,0.2627,1421.4691,0.172213,-399.369739,-399.360282,-399.359338,-399.40544,33.108,-1904.189238189,-1916.02970551,-1927.291609533,-1769.98326085 -gdb_126549,CCCc1ncnnn1,4.83357,0.90583,0.8192,3.2304,76.59,-0.251,-0.0888,0.1622,1415.4765,0.136059,-414.175712,-414.167214,-414.16627,-414.210345,29.8,-1634.173998016,-1643.9499607271,-1653.432876735,-1519.0461768041 -gdb_126550,CCCc1ccn(n1)C,4.72278,0.78021,0.71319,2.0134,87.4,-0.2288,0.0283,0.257,1676.4866,0.183131,-383.306183,-383.296395,-383.295451,-383.342662,34.557,-2012.911447529,-2025.4333896241,-2037.288289652,-1872.8162982251 -gdb_126551,CCCc1ncn(n1)C,5.3048,0.77977,0.72093,2.7209,82.86,-0.2475,0.0154,0.263,1646.7268,0.172018,-399.371085,-399.361614,-399.36067,-399.406651,33.237,-1905.033865303,-1916.865547498,-1928.127451521,-1770.7431742491 -gdb_126552,CCCc1cnn(n1)C,4.72995,0.79096,0.72198,0.4088,83.26,-0.2448,0.0032,0.2479,1641.601,0.171679,-399.350499,-399.340823,-399.339879,-399.38803,33.282,-1892.115965029,-1903.819007879,-1915.080911902,-1759.0583291601 -gdb_126553,CCCc1nnn(n1)C,5.35283,0.78518,0.73149,2.4053,79.23,-0.2729,-0.0169,0.256,1615.1333,0.159816,-415.392856,-415.383492,-415.382548,-415.428616,32.334,-1770.091192398,-1781.100837803,-1791.769745821,-1642.299612057 -gdb_126554,CCCc1[nH]c(=O)[nH]n1,6.3747,0.75705,0.68524,3.4185,74.41,-0.219,0.0244,0.2434,1621.8986,0.148617,-435.325054,-435.315945,-435.315001,-435.360287,32.564,-1739.8157656751,-1750.096873131,-1760.172785144,-1618.4310522241 -gdb_126555,CCCc1n[nH]c(=O)o1,4.58152,0.84291,0.74585,3.0705,71.32,-0.2429,0.0044,0.2473,1516.228,0.136237,-455.199585,-455.190809,-455.189865,-455.234023,31.198,-1673.353777449,-1682.955292658,-1692.4382086661,-1558.207758476 -gdb_126556,CCCc1cc([nH]n1)C,4.81415,0.75656,0.69198,2.4087,86.99,-0.2273,0.0297,0.257,1717.4876,0.183103,-383.313924,-383.304036,-383.303092,-383.350232,35.192,-2017.768994698,-2030.228185893,-2042.083085921,-1877.5665413551 -gdb_126557,CCCc1nc([nH]n1)C,4.48811,0.80921,0.72168,2.6897,82.35,-0.2441,0.0172,0.2613,1637.6934,0.171634,-399.381016,-399.371286,-399.370342,-399.4183,33.946,-1911.265657182,-1922.934814546,-1934.196718569,-1778.05302659 -gdb_126558,CCCc1cc([nH]n1)N,4.87367,0.76214,0.69411,3.1409,83.3,-0.2025,0.0418,0.2442,1673.7205,0.172244,-399.358992,-399.34934,-399.348395,-399.39431,35.13,-1897.445398966,-1909.163502032,-1920.424778546,-1762.9990856801 -gdb_126559,CCCc1nc([nH]n1)N,4.55673,0.81719,0.72652,3.2702,78.78,-0.2198,0.0344,0.2543,1592.2455,0.161107,-415.430782,-415.421493,-415.420549,-415.465523,33.811,-1793.890098732,-1804.946807312,-1815.61571533,-1665.4590867201 -gdb_126560,CCCc1cc([nH]n1)O,4.95386,0.76035,0.69366,2.6162,78.59,-0.2144,0.0436,0.258,1645.519,0.159825,-419.23724,-419.227905,-419.226961,-419.272199,34.035,-1833.315861693,-1844.3443323681,-1855.0132403861,-1705.3818368091 -gdb_126561,CCCc1c(c[nH]n1)C,2.94268,1.01877,0.80972,1.9702,85.44,-0.2271,0.0312,0.2583,1482.5134,0.1832,-383.310741,-383.300965,-383.30002,-383.346522,35.188,-2015.771633551,-2028.3011057541,-2040.155378273,-1875.2384829651 -gdb_126562,CCCc1c(c[nH]n1)N,3.08508,1.02652,0.81982,2.4958,82.3,-0.1922,0.034,0.2262,1443.208,0.172378,-399.353847,-399.344284,-399.34334,-399.388678,35.121,-1894.216865161,-1905.9908165281,-1917.252720551,-1759.4649549921 -gdb_126563,CCCc1c(c[nH]n1)O,3.10977,1.02097,0.81825,0.4714,78.28,-0.2078,0.0278,0.2356,1428.8294,0.159658,-419.230989,-419.221544,-419.220599,-419.266165,34.17,-1829.393302934,-1840.352747619,-1851.021028128,-1701.5954475031 -gdb_126564,CCCc1c(n[nH]n1)C,3.04214,1.009,0.81056,0.6308,81.23,-0.2452,0.006,0.2512,1464.564,0.171808,-399.356185,-399.346625,-399.345681,-399.391745,33.92,-1895.683981203,-1907.4598150971,-1918.72171912,-1761.3895250951 -gdb_126565,CCCc1c(n[nH]n1)N,3.17528,1.00922,0.81507,1.4777,78.17,-0.2119,0.0107,0.2226,1434.176,0.160995,-415.403722,-415.39438,-415.393435,-415.438627,33.82,-1776.909705192,-1787.933155795,-1798.6014363041,-1648.5816046561 -gdb_126566,CCCc1c(n[nH]n1)O,3.25596,1.01941,0.82359,0.865,74.33,-0.2296,0.004,0.2336,1404.6766,0.148659,-435.282728,-435.273685,-435.272741,-435.317434,32.604,-1713.255819741,-1723.578342791,-1733.654254804,-1591.5404090471 -gdb_126567,CCCC1=NOC(=N)O1,6.37072,0.78,0.70394,2.9899,72.43,-0.2508,-0.0046,0.2462,1585.1781,0.135116,-455.147094,-455.138383,-455.137439,-455.181604,31.092,-1640.41520253,-1650.057505824,-1659.540421832,-1525.3143642051 -gdb_126568,CCCc1[nH]c(=O)on1,6.50823,0.76028,0.68942,5.7156,70.77,-0.254,0.0021,0.2561,1599.4139,0.135793,-455.181507,-455.172727,-455.171783,-455.216223,31.272,-1662.0096697471,-1671.60867492,-1681.0915909281,-1547.0380982761 -gdb_126569,CCCc1noc(=O)o1,6.46979,0.77733,0.70296,4.6374,67.2,-0.2834,-0.0137,0.2697,1561.495,0.123246,-475.05416,-475.045677,-475.044732,-475.088471,29.866,-1594.3692196191,-1603.266042221,-1612.1553347151,-1485.881071136 -gdb_126570,CCCc1cc(on1)C,4.95118,0.75968,0.69442,2.9851,83.28,-0.2465,0.0003,0.2468,1693.6625,0.170167,-403.168524,-403.158963,-403.158019,-403.203977,34.068,-1938.800124593,-1950.5759584871,-1961.83786251,-1804.7987151881 -gdb_126571,CCCc1nc(on1)C,4.65964,0.80817,0.72424,1.6698,78.58,-0.2741,-0.0135,0.2606,1616.6369,0.158678,-419.236949,-419.227528,-419.226583,-419.272439,32.934,-1833.133256574,-1844.1077614751,-1854.7760419841,-1705.5324389691 -gdb_126572,CCCc1cc(on1)N,5.06396,0.76468,0.69797,3.6038,79.97,-0.2132,0.0195,0.2327,1647.8718,0.159398,-419.218263,-419.208994,-419.20805,-419.253005,34.007,-1821.4076234,-1832.4775096691,-1843.1464176871,-1693.337429063 -gdb_126573,CCCc1nc(on1)N,4.76703,0.81576,0.72999,2.6741,75.19,-0.2402,0.0107,0.2509,1569.9291,0.148202,-435.291551,-435.282538,-435.281593,-435.326002,32.764,-1718.7923316481,-1729.133679968,-1739.208964472,-1596.9169061591 -gdb_126574,CCCc1c(con1)C,2.97099,1.01771,0.80991,3.175,81.35,-0.2489,-0.0007,0.2482,1463.6857,0.170305,-403.162629,-403.153127,-403.152182,-403.197887,34.006,-1935.100959038,-1946.913815963,-1958.175092477,-1800.977185378 -gdb_126575,CCCc1c(con1)N,3.08053,1.01827,0.81495,3.8233,78.33,-0.2142,0.0026,0.2168,1434.2619,0.159473,-419.205367,-419.19607,-419.195126,-419.24007,33.841,-1813.3152673361,-1824.3675833531,-1835.0364913711,-1685.2206001481 -gdb_126576,CCCc1c(non1)C,3.05816,1.0107,0.81157,4.156,77.49,-0.2871,-0.0323,0.2548,1444.8937,0.158223,-419.19122,-419.181863,-419.180918,-419.226461,33.124,-1804.437897513,-1815.4525629901,-1826.1208434991,-1676.680830167 -gdb_126577,CCCc1c(non1)N,3.1934,1.0115,0.81713,4.7532,74.45,-0.2445,-0.0248,0.2198,1414.1499,0.1476,-435.239742,-435.230689,-435.229745,-435.274203,32.861,-1686.281717867,-1696.597965827,-1706.67387784,-1564.4125674681 -gdb_126578,CCCCc1ccn[nH]1,5.20608,0.65506,0.63412,2.8157,85.62,-0.2298,0.0272,0.2571,1840.1721,0.184192,-383.305763,-383.296353,-383.295409,-383.341814,33.868,-2012.6478937491,-2025.4070342461,-2037.261934274,-1872.2841705931 -gdb_126579,CCCCc1ccno1,5.31287,0.67437,0.64117,3.1055,82.53,-0.2501,-0.0058,0.2443,1796.7485,0.171151,-403.159239,-403.150097,-403.149153,-403.194549,32.792,-1932.9737035281,-1945.0124636931,-1956.274367716,-1798.8825603361 -gdb_126580,CCCCc1cnn[nH]1,5.41573,0.65289,0.62922,5.0546,81.71,-0.2483,0.0037,0.252,1821.2036,0.172201,-399.341984,-399.332772,-399.331828,-399.377621,32.805,-1886.7727258941,-1898.7669329201,-1910.028836943,-1752.5265879791 -gdb_126581,CCCCc1cnno1,5.53571,0.66794,0.63666,4.2616,78.99,-0.2672,-0.0334,0.2337,1780.6171,0.15865,-419.201152,-419.19204,-419.191096,-419.23641,32.33,-1810.670316901,-1821.8387220831,-1832.5076301011,-1682.9239172081 -gdb_126582,CCCCc1c[nH]nc1,5.24766,0.64092,0.61941,2.231,85.18,-0.2312,0.0271,0.2583,1868.6439,0.184234,-383.302976,-383.293603,-383.292659,-383.338763,33.884,-2010.8990261661,-2023.6813844961,-2035.536284524,-1870.3696406341 -gdb_126583,CCCCc1c[nH]nn1,5.36875,0.65994,0.63403,3.9746,81.77,-0.2481,0.0028,0.2509,1813.3554,0.172058,-399.342364,-399.333154,-399.33221,-399.37799,32.912,-1887.011179314,-1899.0066413581,-1910.268545381,-1752.7581388001 -gdb_126584,CCCCc1cnoc1,5.31726,0.63924,0.61448,3.3964,81.27,-0.2527,-0.0077,0.2451,1854.6119,0.171115,-403.153513,-403.144337,-403.143392,-403.18904,32.795,-1929.380586994,-1941.3980118531,-1952.659288367,-1795.4256132551 -gdb_126585,CCCCc1conn1,5.40704,0.65652,0.6285,3.707,78.17,-0.2664,-0.036,0.2304,1802.6472,0.158562,-419.198094,-419.18898,-419.188036,-419.233445,32.332,-1808.7513943791,-1819.9185445431,-1830.5874525611,-1681.0633530231 -gdb_126586,CCCCc1[nH]ncn1,5.53868,0.66732,0.63629,3.0984,81.2,-0.2537,0.0158,0.2695,1802.4753,0.173044,-399.370429,-399.361297,-399.360353,-399.406102,32.487,-1904.622219399,-1916.666627145,-1927.928531168,-1770.398671808 -gdb_126587,CCCCc1ncno1,5.43932,0.68205,0.65476,2.1808,77.87,-0.2829,-0.021,0.2619,1753.6993,0.159713,-419.224664,-419.215636,-419.214692,-419.26041,31.62,-1825.4243085091,-1836.6454244471,-1847.3143324651,-1697.984133208 -gdb_126588,CCCCc1cc[nH]n1,5.24243,0.65647,0.63283,1.8947,85.53,-0.2381,0.0284,0.2665,1841.6536,0.184138,-383.305943,-383.296592,-383.295648,-383.341569,33.971,-2012.760845369,-2025.557008897,-2037.411908925,-1872.1304308881 -gdb_126589,CCCCc1nc[nH]n1,5.4358,0.67435,0.64339,2.2786,81.28,-0.2547,0.0132,0.2679,1790.6005,0.172852,-399.369952,-399.360841,-399.359897,-399.40524,32.624,-1904.322897606,-1916.380483041,-1927.642387064,-1769.8577590501 -gdb_126590,CCCCc1cn[nH]n1,5.36629,0.65242,0.63635,0.6054,81.24,-0.2564,0.0003,0.2567,1817.2634,0.172838,-399.347984,-399.338823,-399.337879,-399.383628,32.608,-1890.537779894,-1902.563989879,-1913.825893902,-1756.2960345421 -gdb_126591,CCCCc1n[nH]nn1,5.50293,0.6695,0.64809,1.9908,77.56,-0.2834,-0.0233,0.2601,1767.8407,0.160607,-415.388905,-415.379876,-415.378932,-415.424614,31.642,-1767.6119043391,-1778.8317652591,-1789.5006732771,-1639.7883210391 -gdb_126592,CCCCc1ccon1,5.3691,0.65494,0.62759,2.8747,81.61,-0.2602,-0.0051,0.2551,1826.1366,0.171056,-403.157207,-403.148059,-403.147115,-403.192609,32.874,-1931.6986052401,-1943.733600351,-1954.995504374,-1797.6651928761 -gdb_126593,CCCCc1ncon1,5.51646,0.67231,0.64119,1.2395,77.39,-0.2879,-0.0218,0.2661,1773.1009,0.159754,-419.222902,-419.213966,-419.213022,-419.257954,31.636,-1824.318637651,-1835.5974844171,-1846.2663924351,-1696.442971104 -gdb_126594,CCCCc1cnon1,5.42639,0.65275,0.62762,3.9548,77.75,-0.2961,-0.0403,0.2557,1806.2445,0.158985,-419.181611,-419.172558,-419.171614,-419.217148,31.944,-1798.408163532,-1809.613591745,-1820.282499763,-1670.8368388501 -gdb_126595,CCCCc1nnon1,5.52744,0.66959,0.64135,3.0777,74.33,-0.3118,-0.0674,0.2444,1755.9863,0.146704,-435.226714,-435.217789,-435.216845,-435.261882,31.278,-1678.1065306151,-1688.503099727,-1698.57901174,-1556.6810290791 -gdb_126596,CCCCn1cccn1,5.19998,0.69374,0.6677,2.2428,85.8,-0.2355,0.0267,0.2622,1768.645,0.184217,-383.301761,-383.292556,-383.291612,-383.337185,33.297,-2010.136602731,-2023.0243825731,-2034.879282601,-1869.379431432 -gdb_126597,CCCCn1ccnn1,5.35445,0.68505,0.66812,4.6551,81.6,-0.2539,0.0042,0.2581,1751.1743,0.172152,-399.338438,-399.329348,-399.328404,-399.373875,32.362,-1884.54757898,-1896.618342104,-1907.880246127,-1750.175939265 -gdb_126598,CCCCn1cncn1,5.4658,0.6908,0.6627,3.4062,81.05,-0.2591,0.012,0.271,1748.5902,0.17296,-399.364138,-399.355099,-399.354155,-399.399438,32.001,-1900.6745602801,-1912.7773263631,-1924.039230386,-1766.216951832 -gdb_126599,CCCCn1cnnc1,5.3679,0.67034,0.65459,6.3538,80.39,-0.2462,0.0201,0.2664,1772.8949,0.172089,-399.351701,-399.342475,-399.341531,-399.388045,32.429,-1892.870230847,-1904.855652747,-1916.11755677,-1759.067741795 -gdb_126600,CCCCn1cnnn1,5.49838,0.68565,0.66611,6.0552,77.22,-0.2791,-0.0117,0.2674,1728.7239,0.160148,-415.379977,-415.370992,-415.370048,-415.41543,31.396,-1762.009503987,-1773.2569753031,-1783.925883321,-1634.0252783831 -gdb_126601,CCCCn1nccn1,5.27816,0.70056,0.68249,0.8294,82.11,-0.2547,0.0017,0.2564,1728.6187,0.172571,-399.346046,-399.336896,-399.335952,-399.383116,32.093,-1889.321667452,-1901.3547800361,-1912.616684059,-1755.974749934 -gdb_126602,CCCCn1ncnn1,5.57226,0.69776,0.67384,3.2312,77.91,-0.287,-0.0206,0.2664,1713.3927,0.160691,-415.385566,-415.376643,-415.375699,-415.420966,31.11,-1765.516651788,-1776.803028662,-1787.47193668,-1637.4991682071 -gdb_126603,CCCCn1nnnn1,5.61708,0.69272,0.67858,5.3159,74.08,-0.3152,-0.042,0.2732,1692.2204,0.14775,-431.407065,-431.398133,-431.397189,-431.443252,30.522,-1630.403296435,-1640.794845475,-1650.8707574881,-1509.257036404 -gdb_126604,CCCn1cc(cn1)C,5.05133,0.77578,0.72066,2.1603,87.14,-0.2235,0.0296,0.2531,1671.5698,0.183159,-383.306851,-383.297098,-383.296154,-383.342957,34.558,-2013.330623541,-2025.8745284511,-2037.729428479,-1873.00141338 -gdb_126605,CCCn1cc(nn1)C,5.09962,0.78547,0.72749,4.3507,82.99,-0.2411,0.008,0.2491,1638.7972,0.170975,-399.346816,-399.337159,-399.336215,-399.383204,33.674,-1889.804849382,-1901.519814903,-1912.781718926,-1756.029970726 -gdb_126606,CCCn1cc(cn1)N,5.07179,0.78121,0.72463,2.5981,83.74,-0.1895,0.0309,0.2205,1626.3646,0.172305,-399.349434,-399.339905,-399.33896,-399.384796,34.459,-1891.447667944,-1903.242954617,-1914.504231131,-1757.028965054 -gdb_126607,CCCn1cc(nn1)N,5.19656,0.79106,0.72953,4.0654,79.82,-0.2061,0.0094,0.2155,1595.9461,0.16047,-415.393598,-415.38435,-415.383406,-415.428627,33.362,-1770.556804076,-1781.639240525,-1792.308148543,-1642.306514656 -gdb_126608,CCCn1cc(cn1)O,5.10024,0.7813,0.7245,0.879,79.31,-0.2057,0.0256,0.2314,1598.1923,0.159824,-419.226535,-419.217288,-419.216344,-419.261543,33.42,-1826.5983778481,-1837.6820693151,-1848.350977333,-1698.6951009051 -gdb_126609,CCCn1cc(nn1)O,5.27195,0.79059,0.73005,3.2837,75.38,-0.2243,0.002,0.2263,1567.233,0.148208,-435.273273,-435.264387,-435.263443,-435.308018,32.051,-1707.3227221461,-1717.7437641091,-1727.819676122,-1585.631784303 -gdb_126610,CCCn1ccc(n1)C,4.17868,0.839,0.74266,1.8771,87.19,-0.227,0.0313,0.2583,1619.129,0.183102,-383.309942,-383.300293,-383.299349,-383.345567,34.62,-2015.27025386,-2027.8794197061,-2039.734319734,-1874.6392118701 -gdb_126611,CCCn1ccc(n1)N,4.2529,0.84548,0.74628,1.5398,83.91,-0.194,0.0361,0.2301,1576.754,0.172529,-399.358185,-399.348859,-399.347914,-399.39309,34.32,-1896.938999203,-1908.8616702031,-1920.122946717,-1762.2335247 -gdb_126612,CCCn1ccc(n1)O,4.31149,0.8434,0.74542,2.35,79.3,-0.2116,0.0293,0.2409,1550.7677,0.160283,-419.238319,-419.229337,-419.228393,-419.272968,32.997,-1833.992943904,-1845.2429252561,-1855.911833274,-1705.86439123 -gdb_126613,CCCn1cnc(n1)C,4.47783,0.83464,0.74455,2.8276,82.42,-0.2463,0.018,0.2643,1595.5447,0.17183,-399.374738,-399.365277,-399.364333,-399.410208,33.344,-1907.32615568,-1919.164112965,-1930.426016988,-1772.975223762 -gdb_126614,CCCn1cnc(n1)N,4.61026,0.8394,0.74838,2.2243,79.15,-0.2075,0.0231,0.2305,1553.3166,0.161393,-415.425898,-415.416824,-415.41588,-415.460496,33.012,-1790.825344776,-1802.0169677911,-1812.685875809,-1662.304598977 -gdb_126615,CCCn1cnc(n1)O,4.7127,0.83674,0.74794,3.0397,74.65,-0.2301,0.0139,0.244,1529.0763,0.149157,-435.303616,-435.294878,-435.293934,-435.337947,31.585,-1726.363227733,-1736.877141028,-1746.953053041,-1604.412501164 -gdb_126616,CCCn1cn[nH]c1=O,3.40223,1.04435,0.85457,2.7473,73.31,-0.2203,0.018,0.2383,1364.0287,0.149045,-435.316406,-435.307482,-435.306538,-435.351434,31.749,-1734.389067843,-1744.786264464,-1754.862176477,-1612.875715047 -gdb_126617,CCCN1C=NOC1=N,3.45068,1.0407,0.85383,3.6192,74.81,-0.2221,0.003,0.2251,1364.0701,0.148036,-435.26513,-435.256312,-435.255368,-435.299728,31.747,-1702.212916359,-1712.676628934,-1722.752540947,-1580.429734693 -gdb_126618,CCCn1cnoc1=O,3.45205,1.03742,0.85318,5.4303,69.76,-0.2525,-0.0066,0.2459,1351.464,0.136128,-455.171661,-455.163012,-455.162068,-455.206506,30.483,-1655.831216133,-1665.512424985,-1674.995340993,-1540.940593323 -gdb_126619,CCCn1ncc(n1)C,4.5776,0.82848,0.75219,0.5459,83.31,-0.2424,0.0068,0.2492,1596.655,0.171624,-399.354282,-399.3447,-399.343756,-399.390569,33.374,-1894.489831576,-1906.251860272,-1917.513764295,-1760.6515745111 -gdb_126620,CCCn1ncc(n1)N,4.54519,0.84256,0.757,1.1066,80.21,-0.2088,0.0109,0.2197,1549.6283,0.161089,-415.401439,-415.392274,-415.39133,-415.436429,33.097,-1775.477102145,-1786.611621841,-1797.280529859,-1647.202339874 -gdb_126621,CCCn1ncc(n1)O,4.61292,0.84003,0.75572,1.7931,75.7,-0.2278,0.0031,0.2309,1524.1569,0.148758,-435.279916,-435.271081,-435.270137,-435.314674,31.802,-1711.491264433,-1721.944309355,-1732.020221368,-1589.808484207 -gdb_126622,CCCn1c(ccn1)C,2.98472,1.07682,0.85039,2.5733,85.89,-0.2266,0.0279,0.2545,1428.6714,0.183376,-383.308484,-383.298937,-383.297993,-383.343856,34.435,-2014.355345738,-2027.0285175021,-2038.88341753,-1873.5655439711 -gdb_126623,CCCn1c(ccn1)N,3.10928,1.08703,0.86767,3.2031,82.24,-0.2009,0.0426,0.2436,1386.1403,0.172468,-399.353948,-399.344547,-399.343602,-399.389019,34.266,-1894.28024357,-1906.155851395,-1917.417127909,-1759.6789355611 -gdb_126624,CCCn1c(ccn1)O,3.15414,1.0762,0.85785,2.6524,78.35,-0.2133,0.0411,0.2545,1381.1794,0.159947,-419.232911,-419.223682,-419.222737,-419.268361,33.299,-1830.599375232,-1841.694361861,-1852.36264237,-1702.9734572671 -gdb_126625,CCCn1c(ncn1)C,3.10508,1.0625,0.84617,3.4315,81.12,-0.2475,0.0149,0.2625,1414.587,0.172104,-399.373863,-399.364494,-399.36355,-399.409161,33.189,-1906.777085305,-1918.672773418,-1929.934677441,-1772.318221839 -gdb_126626,CCCn1c(ncn1)N,3.24712,1.05974,0.85127,3.7383,77.57,-0.222,0.0277,0.2497,1385.2996,0.161442,-415.424032,-415.414921,-415.413977,-415.458822,32.87,-1789.654412982,-1800.822818164,-1811.491726182,-1661.2541489111 -gdb_126627,CCCn1c(ncn1)O,3.29591,1.05877,0.85151,2.3548,73.68,-0.2365,0.0285,0.265,1369.0623,0.149227,-435.304508,-435.295715,-435.294771,-435.339131,31.575,-1726.922965761,-1737.402366061,-1747.478278074,-1605.15547182 -gdb_126628,CCCn1c(=O)[nH]cn1,3.34018,1.04885,0.84638,2.4507,74.26,-0.2175,0.0164,0.234,1375.2393,0.149023,-435.317769,-435.308949,-435.308005,-435.352363,31.688,-1735.24436261,-1745.706820167,-1755.78273218,-1613.458670908 -gdb_126629,CCCN1N=COC1=N,3.36093,1.05466,0.86025,1.396,75.24,-0.2108,0.0045,0.2153,1362.545,0.148017,-435.280522,-435.271612,-435.270667,-435.315841,31.785,-1711.871534887,-1722.277516634,-1732.352801138,-1590.54078721 -gdb_126630,CCCn1c(=O)ocn1,3.43308,1.04095,0.84697,2.7368,70.3,-0.2413,-0.003,0.2383,1359.1887,0.136469,-455.189619,-455.181044,-455.1801,-455.224118,30.345,-1667.100022755,-1676.827667273,-1686.310583281,-1551.992281831 -gdb_126631,CCCn1nc(nn1)C,4.76234,0.83423,0.75384,2.7998,79.02,-0.2719,-0.0142,0.2577,1570.252,0.159556,-415.396648,-415.387206,-415.386262,-415.432813,32.444,-1772.470706526,-1783.431406229,-1794.100314247,-1644.9332673301 -gdb_126632,CCCn1nc(nn1)N,4.88229,0.84098,0.75818,2.6258,75.91,-0.2287,-0.0101,0.2186,1526.5626,0.149183,-431.446849,-431.437898,-431.436953,-431.481437,32.131,-1655.368114491,-1665.74774086,-1675.823025364,-1533.218467569 -gdb_126633,CCCn1nc(nn1)O,4.9819,0.8389,0.75776,1.8575,71.53,-0.2554,-0.0204,0.2351,1501.9647,0.136962,-451.323058,-451.314458,-451.313514,-451.357387,30.635,-1589.959086367,-1599.670415651,-1609.153331659,-1474.384478747 -gdb_126634,CCCn1c(cnn1)C,3.02871,1.07517,0.85305,4.9378,81.63,-0.2431,0.0072,0.2503,1406.2848,0.171359,-399.345993,-399.336568,-399.335624,-399.381148,33.498,-1889.288409475,-1901.148957084,-1912.410861107,-1754.739812222 -gdb_126635,CCCn1c(cnn1)N,3.16507,1.07099,0.85458,5.3726,78.34,-0.2195,0.0156,0.2352,1380.952,0.160421,-415.391047,-415.381763,-415.380819,-415.426012,33.318,-1768.956028617,-1780.015874742,-1790.68478276,-1640.6655786211 -gdb_126636,CCCn1c(cnn1)O,3.2345,1.07793,0.86523,4.6125,74.37,-0.2314,0.0159,0.2473,1352.879,0.147941,-435.26801,-435.258966,-435.258021,-435.302964,32.299,-1704.020142279,-1714.34203782,-1724.417322324,-1582.460353817 -gdb_126637,CCCN1N=NNC1=N,3.36785,1.06522,0.86505,1.1343,75.55,-0.2144,-0.0132,0.2012,1352.2937,0.148213,-431.426011,-431.4169,-431.415956,-431.461025,32.441,-1642.292081949,-1652.571306878,-1662.647218891,-1520.409753861 -gdb_126638,CCCn1c(=O)[nH]nn1,3.36545,1.05175,0.85255,0.8262,70.66,-0.2473,-0.0221,0.2253,1351.9071,0.136667,-451.335696,-451.326943,-451.325999,-451.370557,30.818,-1597.889545109,-1607.504865516,-1616.9877815241,-1482.648772277 -gdb_126639,CCCN1N=NOC1=N,3.40105,1.05813,0.86371,2.3598,72.07,-0.2435,-0.0391,0.2043,1340.0736,0.135393,-451.288727,-451.279932,-451.278988,-451.32361,31.136,-1568.416074888,-1578.005039917,-1587.4879559251,-1453.189107254 -gdb_126640,CCCn1c(=O)onn1,3.43084,1.04525,0.85226,3.8706,67.14,-0.2788,-0.05,0.2288,1337.8684,0.123545,-471.193724,-471.185164,-471.18422,-471.228465,29.813,-1521.071775856,-1529.919652756,-1538.809572759,-1412.493266077 -gdb_126641,CCCN=c1[nH]cno1,4.93758,0.80181,0.73273,3.2869,77.27,-0.2185,0.0011,0.2196,1567.4883,0.147453,-435.256818,-435.247693,-435.246749,-435.292919,32.223,-1696.997061551,-1707.2681288631,-1717.344040876,-1576.157025912 -gdb_126642,CCCN=c1[nH]nn[nH]1,4.94352,0.79464,0.72662,1.3704,76.74,-0.2132,-0.0176,0.1957,1566.5352,0.147639,-431.415863,-431.406488,-431.405544,-431.451333,32.792,-1635.924120617,-1646.0376831701,-1656.113595183,-1514.327936633 -gdb_126643,CCCN=c1ocno1,6.15537,0.72646,0.66908,1.1803,73.53,-0.2472,-0.0161,0.2311,1664.3608,0.134943,-455.127176,-455.118363,-455.117419,-455.162902,30.719,-1627.9164782681,-1637.494775644,-1646.977691652,-1513.578690887 -gdb_126644,CCCN=c1onno1,5.95117,0.73789,0.68518,1.7063,70.26,-0.2723,-0.0679,0.2044,1616.7384,0.12205,-471.132045,-471.12329,-471.122346,-471.167372,30.227,-1482.367648245,-1491.09316089,-1499.9830808931,-1374.15685874 -gdb_126645,CCCNc1ccn[nH]1,6.31272,0.68062,0.62216,3.7943,82.85,-0.1964,0.0418,0.2382,1798.2533,0.17278,-399.347009,-399.337706,-399.336762,-399.38199,33.789,-1889.9259586191,-1901.8630623261,-1913.124966349,-1755.2681748 -gdb_126646,CCCNc1ccno1,6.12966,0.71038,0.6467,4.1189,80.92,-0.2044,0.019,0.2235,1734.3077,0.159588,-419.205417,-419.196241,-419.195297,-419.240756,32.837,-1813.3466427861,-1824.4748873921,-1835.14379541,-1685.651071322 -gdb_126647,CCCNc1cnn[nH]1,6.4188,0.68067,0.62323,5.9521,79.21,-0.2123,0.0171,0.2294,1772.9501,0.160614,-415.382968,-415.373832,-415.372888,-415.417851,32.81,-1763.886383406,-1775.039100863,-1785.708008881,-1635.544477672 -gdb_126648,CCCNc1cnno1,6.4902,0.69467,0.63759,5.6088,78.13,-0.2187,-0.0095,0.2092,1730.3562,0.146562,-435.24945,-435.240067,-435.239123,-435.285064,32.962,-1692.3735752391,-1702.4827452291,-1712.558657242,-1571.227942717 -gdb_126649,CCCNc1c[nH]nc1,6.08904,0.67885,0.61969,2.6272,82.8,-0.1865,0.0308,0.2173,1802.9107,0.172766,-399.341399,-399.332103,-399.331159,-399.376535,33.774,-1886.4056331291,-1898.3471293991,-1909.609033422,-1751.845113205 -gdb_126650,CCCNc1c[nH]nn1,6.41695,0.68167,0.62665,4.1333,79.22,-0.2007,0.0082,0.2088,1771.0412,0.160677,-415.385571,-415.376466,-415.375522,-415.420524,32.723,-1765.5197893331,-1776.691959569,-1787.360867587,-1637.221809229 -gdb_126651,CCCNc1cnoc1,6.2401,0.67227,0.61483,4.3322,78.74,-0.2088,-0.001,0.2078,1793.7423,0.159727,-419.193236,-419.184218,-419.183273,-419.22802,32.561,-1805.7029556571,-1816.930346685,-1827.598627194,-1677.6591166981 -gdb_126652,CCCNc1conn1,6.44926,0.67893,0.6233,4.6739,75.55,-0.2183,-0.0297,0.1886,1757.9347,0.14727,-435.239981,-435.230995,-435.230051,-435.274921,31.95,-1686.431692518,-1696.7899835811,-1706.865895594,-1564.86311893 -gdb_126653,CCCNc1[nH]ncn1,6.32741,0.70327,0.6434,4.4711,78.61,-0.2125,0.0381,0.2506,1736.4014,0.16146,-415.41682,-415.407672,-415.406728,-415.451838,32.557,-1785.128818074,-1796.274005423,-1806.942913441,-1656.871626055 -gdb_126654,CCCNc1ncno1,6.34622,0.71832,0.65694,3.7392,75.95,-0.2306,0.0097,0.2402,1695.0674,0.148487,-435.276848,-435.267883,-435.266939,-435.312015,31.514,-1709.566066821,-1719.937535573,-1730.013447586,-1588.139937776 -gdb_126655,CCCNc1cc[nH]n1,6.17791,0.6852,0.62918,1.3708,83.07,-0.189,0.0355,0.2245,1789.8326,0.172712,-399.350093,-399.340777,-399.339833,-399.385253,33.821,-1891.861196375,-1903.790142465,-1915.052046488,-1757.315736667 -gdb_126656,CCCNc1nc[nH]n1,6.38891,0.7044,0.64401,1.4297,78.83,-0.2018,0.0228,0.2245,1737.5984,0.161391,-415.417918,-415.408811,-415.407867,-415.452885,32.582,-1785.817822956,-1796.988738174,-1807.657646192,-1657.528627978 -gdb_126657,CCCNc1cn[nH]n1,6.34709,0.68559,0.62955,1.7357,78.9,-0.2051,0.0081,0.2132,1764.5551,0.161334,-415.391643,-415.382526,-415.381582,-415.426638,32.535,-1769.330023981,-1780.494664109,-1791.163572127,-1641.0583992551 -gdb_126658,CCCNc1n[nH]nn1,6.50323,0.70456,0.6464,2.2012,75.42,-0.2211,-0.0153,0.2059,1711.6782,0.149301,-431.435465,-431.426511,-431.425566,-431.47061,31.506,-1648.224552035,-1658.602295877,-1668.677580381,-1526.4244276261 -gdb_126659,CCCNc1ccon1,6.31563,0.67938,0.62557,3.4221,79.24,-0.217,0.0051,0.222,1777.4506,0.159796,-419.202345,-419.193269,-419.192325,-419.237555,32.534,-1811.418935138,-1822.609930644,-1833.278838662,-1683.642415013 -gdb_126660,CCCNc1ncon1,6.53605,0.69868,0.64015,1.9495,75.06,-0.2284,-0.0076,0.2207,1726.8189,0.148374,-435.27257,-435.263634,-435.26269,-435.307507,31.534,-1706.881583319,-1717.2712498321,-1727.347161845,-1585.311127204 -gdb_126661,CCCNc1cnon1,6.36721,0.67998,0.62545,5.0535,75.49,-0.2337,-0.0305,0.2032,1755.4057,0.147699,-435.226033,-435.217065,-435.216121,-435.261159,31.664,-1677.679196986,-1688.048783211,-1698.124695224,-1556.227340072 -gdb_126662,CCCNc1nnon1,6.72544,0.69166,0.63581,4.3606,71.97,-0.2467,-0.0552,0.1915,1715.3992,0.135388,-451.274885,-451.265982,-451.265037,-451.309829,31.096,-1559.73009531,-1569.251289367,-1578.733577866,-1444.541405725 -gdb_126663,CCCOc1ccn[nH]1,4.53858,0.83844,0.75445,3.3373,77.75,-0.2115,0.0415,0.253,1535.58,0.160614,-419.22348,-419.214566,-419.213622,-419.258113,32.421,-1824.6813378531,-1835.973989817,-1846.642897835,-1696.542745035 -gdb_126664,CCCOc1ccno1,6.27686,0.74098,0.67105,2.6986,76.2,-0.2266,0.0101,0.2367,1665.818,0.147207,-439.080393,-439.07153,-439.070586,-439.115263,31.41,-1747.1638960651,-1757.599998244,-1767.675910257,-1625.9115870131 -gdb_126665,CCCOc1cnno1,6.65451,0.72487,0.66174,4.3859,73.34,-0.242,-0.022,0.22,1660.9713,0.134122,-455.122157,-455.113084,-455.11214,-455.157207,31.516,-1624.7670105971,-1634.182155633,-1643.665071641,-1510.0050271321 -gdb_126666,CCCOc1c[nH]nc1,6.27779,0.70477,0.64122,1.3588,78.66,-0.2071,0.0254,0.2325,1737.5298,0.160381,-419.218289,-419.209281,-419.208337,-419.253083,32.474,-1821.4239386341,-1832.657604752,-1843.32651277,-1693.386374765 -gdb_126667,CCCOc1c[nH]nn1,6.44772,0.72548,0.66011,2.7675,75.45,-0.2224,0.0005,0.2229,1682.8289,0.148301,-435.262051,-435.253214,-435.25227,-435.296794,31.418,-1700.2808161481,-1710.732606052,-1720.808518065,-1578.588623287 -gdb_126668,CCCOc1cnoc1,6.39273,0.69896,0.63759,4.0286,74.67,-0.2319,-0.0072,0.2247,1726.1815,0.14724,-439.068633,-439.059859,-439.058914,-439.103198,31.327,-1739.7843902251,-1750.2763407051,-1760.351625209,-1618.340690928 -gdb_126669,CCCOc1conn1,6.48603,0.71997,0.65596,3.1982,71.97,-0.2404,-0.0388,0.2016,1671.7518,0.134744,-455.114446,-455.10567,-455.104726,-455.149373,30.728,-1619.9282886981,-1629.529803907,-1639.0127199151,-1505.0891216261 -gdb_126670,CCCOc1ncno1,6.51532,0.7521,0.68287,2.8075,71.26,-0.2611,-0.0037,0.2574,1623.9281,0.136016,-455.147194,-455.138564,-455.137619,-455.181815,30.06,-1640.4779534301,-1650.171084953,-1659.653373452,-1525.446768604 -gdb_126671,CCCOc1cc[nH]n1,6.27536,0.72769,0.66008,1.5438,78.86,-0.2136,0.0317,0.2453,1705.1422,0.160237,-419.228985,-419.219935,-419.21899,-419.263708,32.661,-1828.1357748981,-1839.343085638,-1850.011366147,-1700.05365789 -gdb_126672,CCCOc1nc[nH]n1,6.49888,0.73936,0.67214,2.7456,74.44,-0.2323,0.0146,0.2469,1661.4502,0.149072,-435.292861,-435.284097,-435.283153,-435.327366,31.135,-1719.6143684381,-1730.111966499,-1740.1878785121,-1597.772828435 -gdb_126673,CCCOc1cn[nH]n1,6.56223,0.72141,0.65793,1.4998,74.72,-0.2307,0.003,0.2337,1686.4187,0.148852,-435.268978,-435.260119,-435.259175,-435.30365,31.33,-1704.627570991,-1715.065555697,-1725.1414677101,-1582.890824991 -gdb_126674,CCCOc1n[nH]nn1,6.66479,0.73774,0.67254,0.6111,71.04,-0.2545,-0.0248,0.2297,1639.4312,0.136952,-451.309454,-451.300834,-451.29989,-451.344034,30.057,-1581.4224539311,-1591.1212330351,-1600.6041490431,-1466.00535107 -gdb_126675,CCCOc1ccon1,6.3712,0.72431,0.65834,1.784,75.14,-0.2487,0.0006,0.2493,1689.946,0.147411,-439.080239,-439.071491,-439.070547,-439.114761,31.293,-1747.0672596791,-1757.575525393,-1767.651437406,-1625.596577495 -gdb_126676,CCCOc1ncon1,6.61838,0.73431,0.66922,0.7075,70.75,-0.2645,-0.0179,0.2466,1648.9284,0.136107,-455.145567,-455.137015,-455.136071,-455.179972,29.98,-1639.4569962871,-1649.1990735121,-1658.6819895201,-1524.2902695171 -gdb_126677,CCCOc1cnon1,6.60922,0.71589,0.6538,3.7315,71.4,-0.2667,-0.0365,0.2302,1677.7766,0.135266,-455.1027,-455.09406,-455.093116,-455.137208,30.408,-1612.5575679841,-1622.2444244171,-1631.7273404251,-1497.4554746411 -gdb_126678,CCCOc1nnon1,6.78432,0.72669,0.66453,3.8175,67.74,-0.2844,-0.0659,0.2185,1638.2695,0.123019,-471.146514,-471.137979,-471.137035,-471.180967,29.618,-1491.4470759661,-1500.310640591,-1509.200560594,-1382.6878435951 -gdb_126679,CCN(C)c1ccn[nH]1,3.01305,1.22765,0.98127,3.7883,82.16,-0.1877,0.0448,0.2325,1261.7351,0.172221,-399.339483,-399.330168,-399.329224,-399.374147,34.084,-1885.203325885,-1897.1328994841,-1908.394803507,-1750.346621713 -gdb_126680,CCN(C)c1ccno1,3.06704,1.24678,0.9752,4.0185,80.03,-0.1993,0.0184,0.2176,1247.29,0.159232,-419.199968,-419.190815,-419.189871,-419.234561,32.946,-1809.9273462451,-1821.0700235581,-1831.738931576,-1681.763653067 -gdb_126681,CCN(C)c1cnn[nH]1,3.1508,1.19906,0.95433,6.0866,78.75,-0.2007,0.0225,0.2232,1259.2399,0.159967,-415.376003,-415.366806,-415.365862,-415.410527,33.142,-1759.5157832211,-1770.630222629,-1781.299130647,-1630.948601756 -gdb_126682,CCN(C)c1cnno1,3.16587,1.21415,0.95894,5.4641,77.14,-0.2147,-0.0103,0.2044,1241.3277,0.146359,-435.243989,-435.234681,-435.233737,-435.278706,32.927,-1688.94674859,-1699.1029817551,-1709.178893768,-1567.238240495 -gdb_126683,CCN(C)c1c[nH]nc1,3.05449,1.18518,0.95982,2.4865,81.89,-0.1802,0.0314,0.2116,1280.3644,0.17225,-399.335,-399.325792,-399.324847,-399.369402,34.009,-1882.390203038,-1894.3869201,-1905.648196614,-1747.369091508 -gdb_126684,CCN(C)c1c[nH]nn1,3.148,1.21085,0.96006,3.9735,78.82,-0.1895,0.0074,0.1969,1255.3866,0.160051,-415.378062,-415.368887,-415.367943,-415.412569,33.092,-1760.807824252,-1771.936068858,-1782.604976876,-1632.2299751341 -gdb_126685,CCN(C)c1cnoc1,3.10454,1.1795,0.93642,4.2073,78.1,-0.1973,-0.0029,0.1945,1276.7783,0.15912,-419.184975,-419.17592,-419.174976,-419.219355,32.875,-1800.519103808,-1811.7232770031,-1822.392185021,-1672.221751213 -gdb_126686,CCN(C)c1conn1,3.15956,1.20707,0.95242,4.4249,75.1,-0.2062,-0.03,0.1762,1244.1381,0.146692,-435.23231,-435.223251,-435.222307,-435.266812,32.273,-1681.618070979,-1691.9305538851,-1702.006465898,-1559.7746484491 -gdb_126687,CCN(C)c1[nH]ncn1,3.0935,1.25583,0.97721,4.1536,78.07,-0.2033,0.0382,0.2415,1238.9855,0.160842,-415.41045,-415.401181,-415.400237,-415.445127,32.921,-1781.131585744,-1792.200844504,-1802.869752522,-1652.660413156 -gdb_126688,CCN(C)c1ncno1,3.12572,1.27477,0.98291,3.5186,75.4,-0.2223,0.0109,0.2332,1219.2636,0.148009,-435.272126,-435.263033,-435.262089,-435.307064,31.684,-1706.602969323,-1716.894116923,-1726.970028936,-1585.033140717 -gdb_126689,CCN(C)c1cc[nH]n1,3.07995,1.21485,0.97004,1.3342,82.45,-0.1801,0.0365,0.2166,1270.1682,0.172114,-399.343368,-399.334046,-399.333102,-399.377882,34.199,-1887.64119835,-1899.566379386,-1910.828283409,-1752.690367828 -gdb_126690,CCN(C)c1nc[nH]n1,3.13606,1.25889,0.97771,1.4899,78.54,-0.1902,0.0218,0.212,1238.4751,0.160871,-415.41142,-415.402235,-415.401291,-415.445914,32.842,-1781.740269474,-1792.86223899,-1803.531147008,-1653.1542627391 -gdb_126691,CCN(C)c1cn[nH]n1,3.12757,1.21441,0.9685,1.5216,78.28,-0.195,0.0092,0.2042,1250.6181,0.160759,-415.385128,-415.375982,-415.375037,-415.419581,32.872,-1765.241802846,-1776.3882452131,-1787.056525722,-1636.630068242 -gdb_126692,CCN(C)c1n[nH]nn1,3.18459,1.2476,0.98367,2.1465,74.79,-0.21,-0.014,0.196,1219.1108,0.148885,-431.42997,-431.420995,-431.42005,-431.464348,31.729,-1644.77639008,-1655.140956233,-1665.216240737,-1522.494966268 -gdb_126693,CCN(C)c1ccon1,3.12583,1.19587,0.96011,3.2891,78.61,-0.2067,0.0073,0.214,1263.0991,0.159318,-419.196245,-419.187196,-419.186252,-419.230637,32.847,-1807.591130238,-1818.799068487,-1829.467976505,-1679.301307751 -gdb_126694,CCN(C)c1ncon1,3.16161,1.24795,0.96793,1.78,74.75,-0.2154,-0.0081,0.2073,1229.9897,0.147962,-435.26609,-435.257095,-435.256151,-435.300559,31.679,-1702.815324999,-1713.167968481,-1723.243880494,-1580.951194672 -gdb_126695,CCN(C)c1cnon1,3.14287,1.19521,0.9586,4.8766,74.8,-0.2224,-0.0281,0.1943,1246.0905,0.14728,-435.220296,-435.21136,-435.210415,-435.254674,31.908,-1674.079177853,-1684.468844366,-1694.54412887,-1552.157944207 -gdb_126696,CCN(C)c1nnon1,3.19903,1.23891,0.96695,4.0924,71.51,-0.2331,-0.0549,0.1782,1214.5569,0.134977,-451.268442,-451.259461,-451.258517,-451.303053,31.215,-1555.687054823,-1565.159303178,-1574.642219186,-1440.289404741 -gdb_126697,CCN1C(=N)NN=C1O,2.08113,1.84963,1.0583,1.7686,71.26,-0.1916,0.0496,0.2413,1120.0322,0.137199,-451.345011,-451.336221,-451.335277,-451.378838,32.516,-1603.734791444,-1613.326894018,-1622.809810026,-1487.845174306 -gdb_126698,CCN1C(=N)ON=C1C,2.03139,1.84452,1.04814,3.9685,75.15,-0.2167,0.0123,0.2291,1154.8538,0.147393,-435.277463,-435.268451,-435.267507,-435.31154,32.805,-1709.951984856,-1720.293960685,-1730.3698726981,-1587.841871001 -gdb_126699,CCN1C(=N)ON=C1N,2.03547,1.8974,1.07042,4.4339,71.51,-0.2101,0.0325,0.2426,1115.7167,0.13668,-451.326894,-451.318064,-451.317119,-451.361038,32.411,-1592.366210891,-1601.933213105,-1611.415501604,-1476.675514106 -gdb_126700,CCN1C(=N)ON=C1O,2.08172,1.87077,1.06293,3.227,67.78,-0.2184,0.0321,0.2505,1101.8224,0.124442,-471.205824,-471.197304,-471.19636,-471.239577,31.127,-1528.664634756,-1537.537612016,-1546.4275320191,-1419.466146085 -gdb_126701,CCn1c(n[nH]c1=O)C,2.00342,1.86317,1.04835,3.181,73.66,-0.2143,0.0256,0.2399,1151.7384,0.148294,-435.327444,-435.318283,-435.317339,-435.362075,32.838,-1741.315512185,-1751.563989173,-1761.639901186,-1619.553038316 -gdb_126702,CCn1c(n[nH]c1=O)N,2.06546,1.86256,1.05934,3.7892,70.09,-0.2028,0.045,0.2478,1118.0688,0.137513,-451.376592,-451.367595,-451.366651,-451.410543,32.593,-1623.552153173,-1633.014361384,-1642.497277392,-1507.740347151 -gdb_126703,CCn1c(=O)[nH]nc1O,2.08816,1.86115,1.05894,3.0079,66.17,-0.2119,0.0461,0.258,1100.4323,0.125099,-471.256492,-471.247691,-471.246746,-471.29058,31.44,-1560.459260768,-1569.155907999,-1578.045200493,-1451.470987612 -gdb_126704,CCn1c(noc1=O)C,2.00761,1.8727,1.05271,5.7788,69.86,-0.246,0.0038,0.2498,1135.4609,0.135481,-455.184271,-455.175427,-455.174483,-455.218671,31.522,-1663.7441046231,-1673.30294922,-1682.785865228,-1548.574240308 -gdb_126705,CCn1c(noc1=O)N,2.08687,1.86318,1.06654,6.236,66.42,-0.2343,0.0235,0.2578,1099.994,0.124892,-471.234028,-471.225471,-471.224527,-471.26762,31.111,-1546.3628985921,-1555.212658019,-1564.1025780221,-1437.063380972 -gdb_126706,CCn1c(nnc1C)C,1.89146,1.87959,1.02939,5.8915,81.28,-0.2343,0.0265,0.2608,1210.6376,0.17083,-399.371331,-399.361713,-399.360769,-399.405871,34.579,-1905.188232517,-1916.927670889,-1928.189574912,-1770.253717229 -gdb_126707,CCn1c(nnc1N)N,1.94806,1.92878,1.06876,5.2039,74.01,-0.2003,0.0464,0.2466,1136.5284,0.149384,-431.468221,-431.458902,-431.457958,-431.503175,33.775,-1668.779236839,-1678.927939896,-1689.003851909,-1546.859258211 -gdb_126708,CCn1c(nnc1O)O,2.00641,1.91307,1.05792,3.5645,65.89,-0.2149,0.0544,0.2693,1103.5492,0.124833,-471.23043,-471.221766,-471.220822,-471.264446,31.503,-1544.10512121,-1552.887737174,-1561.777657177,-1435.071667406 -gdb_126709,CCn1cc(c(n1)C)C,3.09119,1.09454,0.87468,1.8592,87.73,-0.2175,0.034,0.2516,1422.0346,0.182228,-383.314796,-383.304762,-383.303818,-383.350475,35.756,-2018.316182546,-2030.683757427,-2042.538657455,-1877.7190260421 -gdb_126710,CCn1cc(c(n1)N)C,3.17538,1.10179,0.88092,1.5792,84.68,-0.1908,0.0392,0.23,1386.4974,0.171615,-399.363219,-399.353437,-399.352492,-399.398502,35.42,-1900.0978795091,-1911.734406405,-1922.995682919,-1765.629603408 -gdb_126711,CCn1cc(c(n1)O)C,3.21002,1.10219,0.88096,2.0356,80.33,-0.2053,0.0333,0.2386,1365.1837,0.159336,-419.243564,-419.23406,-419.233116,-419.278755,34.185,-1837.284228609,-1848.2066502631,-1858.875558281,-1709.495785813 -gdb_126712,CCn1cc(cn1)C#C,5.29345,0.88664,0.80994,2.5076,86.53,-0.2207,0.0044,0.2251,1425.975,0.136324,-380.869028,-380.860389,-380.859445,-380.90294,31.812,-1739.277990462,-1748.9667294221,-1758.44964543,-1624.313949099 -gdb_126713,CCn1cc(cn1)C#N,5.30648,0.88782,0.81054,5.4589,79.9,-0.2575,-0.0177,0.2398,1395.1201,0.126318,-396.97573,-396.967523,-396.966579,-397.009417,29.457,-1657.630284436,-1666.7009270311,-1675.590847034,-1548.902427515 -gdb_126714,CCn1cc(cn1)C=O,5.56717,0.85463,0.78891,5.1789,79.95,-0.2453,-0.037,0.2083,1444.9292,0.13685,-418.048542,-418.040046,-418.039102,-418.082604,30.226,-1715.248788325,-1725.0266335631,-1734.509549571,-1600.12284964 -gdb_126715,CCn1cc(nn1)C=O,5.47751,0.87209,0.80617,7.2395,75.63,-0.2527,-0.0492,0.2035,1410.1762,0.124327,-434.079121,-434.070687,-434.069743,-434.113356,29.489,-1585.833214692,-1594.7607852351,-1603.650705238,-1477.193209031 -gdb_126716,CCc1cnn(c1)CC,4.80397,0.83088,0.77801,2.16,87.14,-0.2245,0.0279,0.2524,1582.6743,0.18346,-383.306018,-383.296414,-383.29547,-383.342187,34.406,-2012.807908544,-2025.4453122951,-2037.300212323,-1872.5182314501 -gdb_126717,CCc1cn(nn1)CC,4.91879,0.84881,0.79359,4.215,83.02,-0.2418,0.0068,0.2486,1542.3823,0.171396,-399.346105,-399.336657,-399.335713,-399.382048,33.5,-1889.3586904831,-1901.2048053851,-1912.466709408,-1755.304570322 -gdb_126718,CCn1cc(cn1)CO,4.21419,0.87466,0.78122,1.7993,79.56,-0.2318,0.0188,0.2506,1501.1433,0.160287,-419.226691,-419.21743,-419.216485,-419.262445,32.934,-1826.6962692521,-1837.771175593,-1848.439456102,-1699.261114023 -gdb_126719,CCn1cc(nn1)CO,4.04038,0.90276,0.80084,3.8521,75.28,-0.247,-0.0003,0.2467,1460.0017,0.148167,-435.265625,-435.256496,-435.255551,-435.30137,32.052,-1702.523533314,-1712.7920905901,-1722.867375094,-1581.4601044711 -gdb_126720,CCn1cc(c(n1)C)N,3.13864,1.10103,0.88378,2.2664,84.62,-0.1861,0.0357,0.2218,1384.356,0.171334,-399.357501,-399.347608,-399.346664,-399.39282,35.633,-1896.509783047,-1908.076656444,-1919.338560467,-1762.06409727 -gdb_126721,CCn1cc(c(n1)N)N,3.24825,1.10383,0.89025,1.8171,81.29,-0.1773,0.0412,0.2185,1349.0782,0.160824,-415.405835,-415.396184,-415.39524,-415.440975,35.08,-1778.235631709,-1789.065182031,-1799.734090049,-1650.054995788 -gdb_126722,CCn1cc(c(n1)O)N,3.25525,1.1082,0.89198,1.8897,76.82,-0.1844,0.0332,0.2176,1326.2423,0.148356,-435.284999,-435.275577,-435.274633,-435.319763,34.14,-1714.6808926801,-1724.765589819,-1734.841501832,-1593.001877508 -gdb_126723,CCn1cc(nn1)C#C,5.10968,0.91427,0.82766,4.7465,82.22,-0.2362,-0.0095,0.2268,1387.0516,0.124071,-396.903369,-396.894838,-396.893894,-396.937628,30.825,-1612.223105687,-1621.090435366,-1629.980355369,-1503.8541839141 -gdb_126724,CCn1cc(nn1)C#N,5.22554,0.90928,0.8285,7.1809,75.72,-0.275,-0.0322,0.2429,1359.0695,0.113878,-413.007318,-412.999199,-412.998255,-413.04107,28.658,-1528.847867384,-1537.084550518,-1545.381474516,-1426.538172515 -gdb_126725,CCn1cc(cn1)NC,4.95613,0.85078,0.79136,2.506,84.51,-0.183,0.0303,0.2132,1530.8212,0.172166,-399.341765,-399.332303,-399.331358,-399.377027,34.152,-1886.635301423,-1898.4726311991,-1909.733907713,-1752.153847633 -gdb_126726,CCn1cc(nn1)NC,3.84087,0.95732,0.81914,4.0399,80.38,-0.1969,0.0112,0.2081,1454.6075,0.160131,-415.386868,-415.37756,-415.376615,-415.421833,33.227,-1766.333668506,-1777.3784544151,-1788.046734924,-1638.04321851 -gdb_126727,CCn1cc(c(n1)C)O,3.15204,1.1028,0.88382,0.5082,80.22,-0.2009,0.0299,0.2308,1361.7541,0.158756,-419.23464,-419.224933,-419.223988,-419.269829,34.674,-1831.6843382931,-1842.4793756201,-1853.147656129,-1703.894640479 -gdb_126728,CCn1cc(cn1)OC,5.17354,0.86433,0.79878,1.035,80.26,-0.203,0.0252,0.2282,1492.931,0.159777,-419.216251,-419.207074,-419.20613,-419.251221,32.84,-1820.145075292,-1831.272692389,-1841.941600407,-1692.217953007 -gdb_126729,CCn1cc(nn1)OC,5.30562,0.88777,0.81428,3.0402,76.39,-0.2181,0.0038,0.2219,1452.1841,0.14779,-435.261336,-435.252274,-435.251329,-435.296197,31.894,-1699.832147213,-1710.142747592,-1720.218032096,-1578.214000414 -gdb_126730,CCN1C=CC(=N)N=N1,4.50245,1.06125,0.93057,5.6242,83.64,-0.217,-0.0525,0.1645,1273.4054,0.136877,-414.166394,-414.158088,-414.157144,-414.200245,30.455,-1628.3268691541,-1638.2233135931,-1647.706229601,-1512.708335904 -gdb_126731,CCn1ccc(n1)C#C,4.071,0.99513,0.84561,2.8823,86.32,-0.2251,-0.0027,0.2224,1368.9575,0.136165,-380.867188,-380.858566,-380.857621,-380.901143,31.812,-1738.123373902,-1747.8227805151,-1757.305069014,-1623.186315426 -gdb_126732,CCn1ccc(n1)C#N,4.09875,0.99434,0.84704,6.7284,79.65,-0.2618,-0.0259,0.2359,1340.1013,0.126011,-396.972973,-396.964733,-396.963789,-397.006935,29.57,-1655.9002421231,-1664.9501769211,-1673.840096924,-1547.344950177 -gdb_126733,CCn1ccc(=O)cn1,4.51141,1.03478,0.90812,5.8784,80.99,-0.222,-0.0367,0.1853,1287.5236,0.137436,-418.038879,-418.030777,-418.029832,-418.072285,29.993,-1709.185168858,-1719.2102526421,-1728.692541141,-1593.6475842691 -gdb_126734,CCn1ccc(=O)nn1,4.54419,1.05603,0.9288,7.4009,76.78,-0.2288,-0.0598,0.169,1253.2368,0.124457,-434.062139,-434.053988,-434.053044,-434.095858,29.592,-1575.176856854,-1584.2820124441,-1593.171932447,-1466.2130565491 -gdb_126735,CCn1ccc(n1)C=O,3.36358,1.06252,0.85464,5.4431,79.46,-0.2437,-0.0436,0.2001,1345.4701,0.136544,-418.044191,-418.035688,-418.034743,-418.078475,30.342,-1712.5184966661,-1722.2919493411,-1731.77423784,-1597.5318649791 -gdb_126736,CCc1ccn(n1)CC,3.90516,0.914,0.8155,1.9152,87.13,-0.2283,0.0293,0.2576,1519.868,0.183396,-383.309014,-383.299465,-383.298521,-383.344811,34.483,-2014.687925508,-2027.3598422541,-2039.214742282,-1874.164815066 -gdb_126737,CCn1ccc(n1)CO,4.49934,0.88611,0.78709,1.4672,79.94,-0.2294,0.0264,0.2558,1484.9824,0.159883,-419.226895,-419.217588,-419.216644,-419.262428,33.174,-1826.8242810881,-1837.870322015,-1848.539230033,-1699.2504463701 -gdb_126738,CCn1ccc(n1)NC,4.50839,0.91083,0.80199,1.2663,85,-0.1852,0.0357,0.2208,1496.4188,0.172194,-399.350746,-399.341308,-399.340364,-399.385815,34.143,-1892.2709597521,-1904.1233497441,-1915.385253767,-1757.668396725 -gdb_126739,CCn1ccc(n1)OC,3.12802,1.1133,0.873,1.9682,79.8,-0.2077,0.0319,0.2396,1364.404,0.159883,-419.227054,-419.217941,-419.216997,-419.261636,32.83,-1826.9240550191,-1838.0918326921,-1848.76074071,-1698.753459242 -gdb_126740,CCN1C=NC(=N)C=N1,4.59541,1.06437,0.92815,4.9229,82.64,-0.2223,-0.0434,0.1789,1270.7242,0.138025,-414.199626,-414.191459,-414.190514,-414.233204,29.884,-1649.180248242,-1659.163916432,-1668.646204931,-1533.390405035 -gdb_126741,CCN1C=NC(=N)N=N1,4.75433,1.09565,0.95699,5.855,77.99,-0.2444,-0.0702,0.1742,1224.826,0.124938,-430.219115,-430.21092,-430.209976,-430.253091,29.48,-1512.805599799,-1521.882517484,-1530.772437487,-1403.642879141 -gdb_126742,CCn1cnc(n1)C#C,4.28683,1.00059,0.85474,3.5219,81.38,-0.2403,-0.0147,0.2256,1341.1122,0.124799,-396.926961,-396.918549,-396.917605,-396.960608,30.503,-1627.027298015,-1635.969301265,-1644.859221268,-1518.274340734 -gdb_126743,CCn1cnc(n1)C#N,4.29548,1.00188,0.85626,7.3572,74.88,-0.2792,-0.0396,0.2396,1312.4282,0.114551,-413.030208,-413.022181,-413.021236,-413.063669,28.358,-1543.211548394,-1551.505962356,-1559.802258845,-1440.719248406 -gdb_126744,CCn1cnc(=O)cn1,4.64596,1.05903,0.92634,6.3983,75.9,-0.2375,-0.0554,0.1821,1250.1158,0.125647,-434.095005,-434.086993,-434.086049,-434.128505,28.972,-1595.800567648,-1604.992946989,-1613.882866992,-1486.699342872 -gdb_126745,CCn1cnc(=O)nn1,4.2048,1.10378,0.99194,7.2931,71.51,-0.2446,-0.0783,0.1663,1195.5075,0.112624,-450.116581,-450.108553,-450.107609,-450.150395,28.585,-1460.735530488,-1469.028689432,-1477.3256134301,-1358.208717505 -gdb_126746,CCn1cnc(n1)C=O,4.75933,0.93779,0.82696,6.3852,74.75,-0.253,-0.0529,0.2001,1369.0201,0.125192,-434.105194,-434.096871,-434.095927,-434.139117,29.13,-1602.194256849,-1611.1914808911,-1620.081400894,-1493.35846838 -gdb_126747,CCc1ncn(n1)CC,4.35683,0.90766,0.81668,2.7642,82.47,-0.247,0.0167,0.2637,1497.8197,0.172254,-399.373999,-399.364704,-399.36376,-399.409227,33.156,-1906.862426529,-1918.8045503081,-1930.066454331,-1772.359637433 -gdb_126748,CCn1cnc(n1)CO,4.88176,0.89428,0.7989,4.6942,74.66,-0.2523,0.0046,0.2569,1447.5674,0.148927,-435.293953,-435.284973,-435.284029,-435.328968,31.674,-1720.299608266,-1730.661664383,-1740.737576396,-1598.778097853 -gdb_126749,CCn1cnc(n1)NC,4.85443,0.91694,0.81419,1.9274,80.4,-0.1966,0.0235,0.2201,1463.1173,0.161036,-415.418602,-415.409315,-415.408371,-415.45343,32.872,-1786.247039112,-1797.30500271,-1807.973910728,-1657.870620383 -gdb_126750,CCn1cnc(n1)OC,4.87471,0.93996,0.83522,2.6184,75.74,-0.2234,0.0151,0.2385,1415.4554,0.148645,-435.291679,-435.282711,-435.281767,-435.326215,31.491,-1718.8726528,-1729.242239025,-1739.318151038,-1597.050565576 -gdb_126751,CCn1cnn(c1=O)C,3.19287,1.29796,1.00522,2.4429,74.71,-0.2137,0.0184,0.2322,1211.771,0.148523,-435.317461,-435.308351,-435.307407,-435.352138,32.042,-1735.051089838,-1745.331569785,-1755.407481798,-1613.317481383 -gdb_126752,CCn1cnoc1=NC,2.11762,1.61604,0.98684,3.5546,76.6,-0.2132,0.0052,0.2183,1220.9589,0.147074,-435.257581,-435.248246,-435.247302,-435.292936,32.407,-1697.475850918,-1707.61514134,-1717.691053353,-1576.167693565 -gdb_126753,CCn1nc(c(n1)C)C,3.0469,1.13707,0.90338,0.2273,83.76,-0.2327,0.0114,0.2441,1376.8127,0.170659,-399.362297,-399.352367,-399.351423,-399.398309,34.595,-1899.519316211,-1911.0629717751,-1922.324875798,-1765.508494171 -gdb_126754,CCn1nc(c(n1)N)C,3.11249,1.14731,0.91114,1.0598,80.9,-0.2035,0.0154,0.2188,1339.9313,0.160004,-415.409595,-415.399958,-415.399014,-415.444993,34.315,-1780.595065549,-1791.4334009971,-1802.102309015,-1652.57632695 -gdb_126755,CCn1nc(c(n1)O)C,3.14359,1.14725,0.91044,1.2182,76.66,-0.219,0.0086,0.2276,1319.1344,0.147644,-435.28836,-435.279002,-435.278058,-435.323686,33.101,-1716.789950429,-1726.914808144,-1736.990720157,-1595.463595315 -gdb_126756,CCn1c(cc(n1)C)C,2.47972,1.3088,0.92645,2.2602,87.4,-0.2233,0.0319,0.2552,1348.5295,0.182324,-383.316362,-383.306399,-383.305455,-383.351814,35.708,-2019.29886164,-2031.71098966,-2043.565889688,-1878.559260593 -gdb_126757,CCn1c(cc(n1)C)N,2.57197,1.30143,0.92796,2.9288,83.88,-0.202,0.0406,0.2427,1321.6732,0.171524,-399.362399,-399.352618,-399.351674,-399.397443,35.46,-1899.583322129,-1911.220476534,-1922.482380557,-1764.965071377 -gdb_126758,CCn1c(cc(n1)C)O,2.57381,1.31542,0.93546,2.4356,79.64,-0.2102,0.0458,0.256,1296.0606,0.159001,-419.241141,-419.231568,-419.230624,-419.276079,34.537,-1835.763774302,-1846.642897835,-1857.311805853,-1707.816571729 -gdb_126759,CCn1c(nc(n1)C)C,2.48432,1.34571,0.93932,2.8852,82.57,-0.2373,0.0202,0.2575,1316.6627,0.170938,-399.384118,-399.374296,-399.373352,-399.4198,34.524,-1913.2121901,-1924.823616636,-1936.085520659,-1778.99429009 -gdb_126760,CCn1c(nc(n1)C)N,2.62489,1.32395,0.94409,3.2162,79.06,-0.2161,0.0329,0.249,1288.6886,0.160414,-415.434318,-415.424836,-415.423892,-415.469032,34.16,-1796.108970556,-1807.0445698991,-1817.713477917,-1667.661015801 -gdb_126761,CCn1c(nc(n1)C)O,2.58373,1.35243,0.949,1.8336,74.94,-0.2288,0.0352,0.2639,1264.5495,0.148126,-435.315188,-435.305998,-435.305053,-435.349926,32.886,-1733.624761881,-1743.855041108,-1753.930325612,-1611.929431475 -gdb_126762,CCn1c(=O)[nH]c(n1)C,2.59328,1.34348,0.94382,3.0716,75.79,-0.2112,0.0231,0.2343,1268.1012,0.148154,-435.329801,-435.320659,-435.319714,-435.364276,32.834,-1742.794550898,-1753.054950557,-1763.130235061,-1620.934185625 -gdb_126763,CCN1N=C(C)OC1=N,2.72028,1.32605,0.96293,2.1432,77.24,-0.2037,0.0131,0.2168,1258.0421,0.147269,-435.294486,-435.285309,-435.284364,-435.329269,32.883,-1720.634070563,-1730.872507407,-1740.947791911,-1598.966978062 -gdb_126764,CCn1c(=O)oc(n1)C,2.67189,1.34643,0.95565,3.0335,71.95,-0.2325,0.0064,0.2389,1243.8803,0.135605,-455.204154,-455.195266,-455.194321,-455.238501,31.49,-1676.22086607,-1685.752100271,-1695.23438877,-1561.017743778 -gdb_126765,CCn1nc(c(n1)N)N,3.17948,1.15344,0.92227,0.5802,77.69,-0.1893,0.0187,0.2079,1301.9018,0.149448,-431.456355,-431.446988,-431.446044,-431.491111,33.838,-1661.333215045,-1671.45179767,-1681.527709683,-1539.288989635 -gdb_126766,CCn1nc(c(n1)O)N,3.17534,1.16202,0.92714,0.9816,73.54,-0.1943,0.0133,0.2076,1276.0605,0.136834,-451.333844,-451.324718,-451.323773,-451.368238,33.032,-1596.727398441,-1606.108657991,-1615.59094649,-1481.193578906 -gdb_126767,CCn1c(cc(n1)N)C,2.46263,1.33733,0.93244,1.9497,84.06,-0.1905,0.0363,0.2268,1308.7311,0.171732,-399.364643,-399.354978,-399.354034,-399.399544,35.407,-1900.991452325,-1912.701397774,-1923.963301797,-1766.283467786 -gdb_126768,CCn1c(cc(n1)N)N,2.65966,1.30685,0.95262,2.9875,80.19,-0.1837,0.0519,0.2356,1269.1359,0.160795,-415.410459,-415.4009,-415.399956,-415.445413,35.244,-1781.137233325,-1792.024514475,-1802.693422493,-1652.83988073 -gdb_126769,CCn1c(cc(n1)N)O,2.55296,1.34427,0.94062,2.2912,76.23,-0.1903,0.0543,0.2445,1257.0322,0.148359,-435.289764,-435.280441,-435.279497,-435.32434,34.257,-1717.670973065,-1727.817793595,-1737.893705608,-1595.873986201 -gdb_126770,CCn1c(nc(n1)N)C,2.49436,1.3702,0.94633,2.3213,79.25,-0.2019,0.0251,0.227,1276.4786,0.160503,-415.435167,-415.425715,-415.424771,-415.469991,34.176,-1796.641725697,-1807.59615031,-1818.265058328,-1668.262796932 -gdb_126771,CCn1c(nc(n1)N)N,2.62936,1.34792,0.95024,2.3246,75.61,-0.1923,0.0396,0.2319,1249.2916,0.14994,-431.485429,-431.476271,-431.475326,-431.519531,33.827,-1679.577411711,-1689.827143717,-1699.902428221,-1557.122795415 -gdb_126772,CCn1c(nc(n1)N)O,2.60034,1.37454,0.95601,1.4456,71.51,-0.2003,0.0458,0.2461,1224.8597,0.137679,-451.366262,-451.357419,-451.356474,-451.400192,32.553,-1617.069985203,-1626.6288298,-1636.111118299,-1501.245001492 -gdb_126773,CCn1c(=O)[nH]c(n1)N,2.60734,1.36369,0.95177,3.7122,72.03,-0.1997,0.0411,0.2408,1228.6765,0.137464,-451.378008,-451.369099,-451.368155,-451.412071,32.515,-1624.440705917,-1633.95813492,-1643.441050928,-1508.699180903 -gdb_126774,CCN1N=C(N)OC1=N,2.71039,1.35596,0.97312,3.0593,73.28,-0.1905,0.0381,0.2286,1216.6393,0.136505,-451.343603,-451.334613,-451.333669,-451.378302,32.684,-1602.851258772,-1612.317859546,-1621.800775554,-1487.508829482 -gdb_126775,CCn1c(=O)oc(n1)N,2.69086,1.36767,0.9628,3.6179,68.2,-0.2132,0.0337,0.2469,1204.8331,0.124916,-471.254385,-471.245728,-471.244784,-471.288302,31.296,-1559.137099305,-1567.924107832,-1576.814027835,-1450.04152211 -gdb_126776,CCn1nc(c(n1)O)O,3.16087,1.16766,0.92713,1.9395,69.18,-0.2084,0.0061,0.2145,1254.7876,0.12447,-471.209863,-471.201085,-471.200141,-471.243941,31.784,-1531.199143607,-1539.910223545,-1548.800143548,-1422.204595361 -gdb_126777,CCn1c(cc(n1)O)C,2.47485,1.33943,0.93376,2.5532,79.39,-0.2076,0.03,0.2375,1282.7078,0.15948,-419.244968,-419.235642,-419.234698,-419.27958,34.11,-1838.165251245,-1849.199369501,-1859.868277519,-1710.013480738 -gdb_126778,CCn1c(cc(n1)O)N,2.58087,1.32588,0.93416,2.9103,75.83,-0.1993,0.0403,0.2396,1256.99,0.148733,-435.291454,-435.282325,-435.281381,-435.325575,33.846,-1718.731463275,-1729.000020551,-1739.075932564,-1596.648959816 -gdb_126779,CCn1c(cc(n1)O)O,2.57042,1.34549,0.94235,2.029,71.67,-0.2055,0.0482,0.2537,1230.9498,0.136111,-455.170388,-455.161414,-455.160469,-455.204649,32.942,-1655.032397176,-1664.509665603,-1673.991954102,-1539.77530911 -gdb_126780,CCn1c(nc(n1)O)C,2.51536,1.36935,0.94772,3.4408,74.66,-0.2226,0.0167,0.2392,1252.3031,0.148227,-435.313098,-435.303956,-435.303012,-435.347747,32.79,-1732.313268071,-1742.57366773,-1752.649579743,-1610.562089364 -gdb_126781,CCn1c(nc(n1)O)N,2.65549,1.34653,0.95241,4.0591,71.02,-0.208,0.0325,0.2406,1224.5532,0.137599,-451.36331,-451.354442,-451.353497,-451.397267,32.515,-1615.217578635,-1624.760735507,-1634.243024006,-1499.409537667 -gdb_126782,CCn1c(nc(n1)O)O,2.6276,1.37213,0.95746,2.9442,67,-0.2184,0.0381,0.2564,1200.994,0.12535,-471.24357,-471.235018,-471.234074,-471.277287,31.234,-1552.35058947,-1561.203486442,-1570.093406445,-1443.129510475 -gdb_126783,CCN1N=C(O)NC1=N,2.69082,1.34352,0.96515,2.8362,72.29,-0.183,0.0509,0.2339,1214.3374,0.136496,-451.344078,-451.335035,-451.334091,-451.378591,32.995,-1603.149325547,-1612.582668344,-1622.065584352,-1487.690179583 -gdb_126784,CCn1c(=O)[nH]c(n1)O,2.63264,1.36212,0.95187,2.9788,67.39,-0.2085,0.0445,0.253,1204.9047,0.125104,-471.257192,-471.248585,-471.247641,-471.29106,31.295,-1560.898517068,-1569.716901045,-1578.606821048,-1451.772191932 -gdb_126785,CCN1N=C(O)OC1=N,2.74303,1.35325,0.97669,1.8557,68.54,-0.2023,0.0357,0.238,1191.7138,0.123829,-471.21712,-471.2083,-471.207356,-471.251551,31.65,-1535.75297642,-1544.43770098,-1553.327620983,-1426.979938851 -gdb_126786,CCn1c(=O)oc(n1)O,2.71231,1.36562,0.96402,1.481,63.67,-0.2283,0.0292,0.2575,1182.0842,0.112328,-491.127951,-491.119491,-491.118547,-491.16178,30.143,-1492.069564894,-1500.09163995,-1508.388563948,-1389.65633104 -gdb_126787,CCN1N=CC(=N)C=N1,4.54158,1.0659,0.93861,3.0297,84.93,-0.2164,-0.0416,0.1748,1267.5127,0.137451,-414.171341,-414.163135,-414.16219,-414.205041,30.118,-1631.431156177,-1641.390351516,-1650.872640015,-1515.717869068 -gdb_126788,CCN1N=CC(=N)N=N1,4.64361,1.09209,0.95252,3.6673,80.32,-0.2375,-0.0685,0.169,1233.3804,0.124804,-430.197067,-430.188834,-430.18789,-430.231165,29.534,-1498.970281367,-1508.02335371,-1516.913273713,-1389.884116807 -gdb_126789,CCn1ncc(n1)C#C,4.59202,0.96657,0.85355,1.0539,82.41,-0.2397,-0.0198,0.2199,1351.9332,0.124709,-396.910586,-396.902125,-396.901181,-396.944783,30.524,-1616.75183814,-1625.663093449,-1634.553013452,-1508.344010809 -gdb_126790,CCn1ncc(n1)C#N,4.76749,0.95487,0.85184,4.9236,75.97,-0.2777,-0.0433,0.2344,1327.9425,0.114515,-413.01415,-413.006105,-413.005161,-413.047879,28.35,-1533.135008872,-1541.418127672,-1549.71505167,-1430.810881296 -gdb_126791,CCn1ncc(=O)cn1,4.59459,1.06097,0.93599,4.3446,77.98,-0.2317,-0.0529,0.1788,1246.6109,0.125237,-434.067616,-434.059598,-434.058653,-434.101144,29.166,-1578.613723647,-1587.802337934,-1596.691630428,-1469.530069123 -gdb_126792,CCn1ncc(=O)nn1,4.68395,1.08543,0.95009,5.5816,73.57,-0.2372,-0.0785,0.1587,1214.5357,0.112414,-450.090088,-450.082033,-450.081089,-450.123975,28.655,-1444.110934551,-1452.3871507521,-1460.68407475,-1341.629929725 -gdb_126793,CCn1c(c(cn1)C)C,2.89626,1.25093,0.95665,2.5158,86.77,-0.2167,0.0277,0.2444,1314.585,0.182483,-383.312644,-383.302627,-383.301683,-383.348358,35.553,-2016.965783178,-2029.344025712,-2041.19892574,-1876.3905894891 -gdb_126794,CCn1c(c(cn1)C)N,3.00102,1.25139,0.95963,3.0701,83.4,-0.2012,0.0367,0.238,1290.0356,0.171676,-399.358956,-399.349121,-399.348176,-399.394163,35.268,-1897.422808642,-1909.0260775611,-1920.287354075,-1762.906841857 -gdb_126795,CCn1c(c(cn1)C)O,3.03626,1.25834,0.96917,2.6517,79.32,-0.2063,0.0416,0.2479,1267.1217,0.158949,-419.237394,-419.227609,-419.226665,-419.273213,34.429,-1833.412498079,-1844.158589704,-1854.827497722,-1706.018130935 -gdb_126796,CCn1ncc(n1)C=O,3.91374,1.00281,0.85367,3.4582,75.52,-0.2561,-0.0575,0.1986,1340.4303,0.125108,-434.086368,-434.078039,-434.077095,-434.120551,29.109,-1590.380772415,-1599.374231403,-1608.264151406,-1481.708136286 -gdb_126797,CCc1cnn(n1)CC,3.39271,0.9827,0.85884,0.5289,82.85,-0.2442,0.0042,0.2483,1451.2104,0.171887,-399.353412,-399.343927,-399.342982,-399.391125,33.231,-1893.943898746,-1905.766795815,-1917.028072329,-1761.000469515 -gdb_126798,CCn1ncc(n1)CO,4.57516,0.88315,0.81757,1.4565,75.82,-0.2436,0.0033,0.2468,1449.3278,0.148297,-435.270947,-435.261699,-435.260755,-435.307367,31.997,-1705.863136212,-1716.0570199171,-1726.13293193,-1585.223275944 -gdb_126799,CCn1c(c(cn1)N)C,2.92506,1.26079,0.96079,1.8344,83.25,-0.1973,0.0297,0.227,1280.8322,0.171693,-399.355579,-399.34576,-399.344816,-399.390749,35.25,-1895.303710749,-1906.917019812,-1918.178923835,-1760.764526131 -gdb_126800,CCn1c(c(cn1)N)N,3.02501,1.26034,0.96581,2.1298,79.39,-0.1967,0.0392,0.2359,1256.042,0.161283,-415.40293,-415.39349,-415.392546,-415.437409,34.609,-1776.412718064,-1787.374672785,-1798.043580803,-1647.817298694 -gdb_126801,CCn1c(c(cn1)N)O,3.07598,1.26437,0.97285,1.8864,75.34,-0.2057,0.0416,0.2473,1234.9638,0.149117,-435.282884,-435.273814,-435.27287,-435.317189,33.282,-1713.353711145,-1723.659291452,-1733.735203465,-1591.386669342 -gdb_126802,CCn1ncc(n1)NC,4.82927,0.90719,0.81288,1.1433,81.1,-0.1997,0.0111,0.2108,1470.4983,0.160755,-415.394195,-415.384917,-415.383973,-415.429269,32.931,-1770.931426949,-1781.995038128,-1792.663946146,-1642.709375434 -gdb_126803,CCn1c(c(cn1)O)C,2.91628,1.27119,0.96628,1.1626,79.3,-0.1994,0.0271,0.2266,1252.7557,0.158944,-419.233702,-419.223995,-419.223051,-419.268797,34.527,-1831.095734851,-1841.890772178,-1852.559680196,-1703.247051191 -gdb_126804,CCn1c(c(cn1)O)N,2.95875,1.29588,0.98387,1.7254,75.58,-0.1937,0.0345,0.2283,1216.0122,0.148084,-435.278306,-435.268669,-435.267725,-435.313389,34.216,-1710.480974943,-1720.430757647,-1730.50666966,-1589.002135142 -gdb_126805,CCn1c(c(cn1)O)O,3.0727,1.27011,0.97432,2.189,71.52,-0.2026,0.0364,0.239,1209.7214,0.13578,-455.156301,-455.147118,-455.146174,-455.190819,33.084,-1646.192677893,-1655.538796939,-1665.021712947,-1531.09685964 -gdb_126806,CCn1ncc(n1)OC,3.38542,1.08252,0.87831,1.6378,76.03,-0.2227,0.0058,0.2285,1349.6489,0.148349,-435.269088,-435.260088,-435.259144,-435.304236,31.605,-1704.696596981,-1715.046102918,-1725.122014931,-1583.258545265 -gdb_126807,CCn1c(ccn1)C#C,1.99705,1.81507,1.02206,1.7679,84.98,-0.2294,-0.0176,0.2118,1162.3177,0.136419,-380.869139,-380.860553,-380.859609,-380.903095,31.65,-1739.347643961,-1749.069640898,-1758.552556906,-1624.4112129941 -gdb_126808,CCn1c(ccn1)C#N,1.99987,1.82101,1.02253,2.2435,78.85,-0.2634,-0.041,0.2224,1140.3407,0.126194,-396.972762,-396.964543,-396.963598,-397.006601,29.456,-1655.767837724,-1664.830950211,-1673.720242705,-1547.135362171 -gdb_126809,CCn1c(ccn1)C=O,2.15124,1.58167,0.9808,2.5414,78.93,-0.2584,-0.0612,0.1972,1192.9155,0.136809,-418.044374,-418.035936,-418.034991,-418.078266,30.228,-1712.633330813,-1722.447571573,-1731.929860072,-1597.400715598 -gdb_126810,CCc1ccnn1CC,1.85166,1.73044,1.00946,2.5331,85.75,-0.2265,0.0273,0.2538,1256.8877,0.183741,-383.306678,-383.297297,-383.296353,-383.341484,34.308,-2013.222064484,-2025.999402742,-2037.85430277,-1872.077092623 -gdb_126811,CCn1c(ccn1)CO,1.86849,1.73798,1.02443,1.359,78.63,-0.2384,0.0106,0.249,1204.6091,0.16067,-419.228886,-419.219884,-419.21894,-419.263221,32.798,-1828.073651507,-1839.311082679,-1849.979990697,-1699.748061007 -gdb_126812,CCn1c(ccn1)NC,2.08222,1.58772,0.97422,3.3957,82.93,-0.1946,0.0436,0.2381,1261.6732,0.172334,-399.346855,-399.337529,-399.336585,-399.381425,34.033,-1889.829322233,-1901.7519932331,-1913.013897256,-1754.913632215 -gdb_126813,CCn1c(ccn1)OC,2.23776,1.52437,0.97766,2.9281,78.98,-0.211,0.0398,0.2508,1245.754,0.159913,-419.223132,-419.213924,-419.21298,-419.258305,32.811,-1824.462964721,-1835.5711290391,-1846.240037057,-1696.663226763 -gdb_126814,CCN1N=CC=CC1=N,2.81797,1.53023,1.07477,2.2254,84.46,-0.2041,-0.0521,0.1521,1134.4693,0.149894,-398.147883,-398.139818,-398.138874,-398.180676,30.793,-1765.315221399,-1776.25207576,-1786.327987773,-1642.65540966 -gdb_126815,CCn1c(=O)cccn1,2.84312,1.53814,1.08341,2.5743,78.83,-0.2321,-0.0597,0.1724,1112.5171,0.137726,-418.054183,-418.046253,-418.045309,-418.087018,29.724,-1718.788566594,-1728.921581926,-1738.404497934,-1602.892674366 -gdb_126816,CCN1N=CC=NC1=N,2.88636,1.55683,1.09539,2.2764,80.62,-0.2202,-0.074,0.1462,1101.753,0.138064,-414.198433,-414.190465,-414.189521,-414.231364,29.777,-1648.431630005,-1658.540172486,-1668.023088494,-1532.235788475 -gdb_126817,CCn1c(=O)nccn1,2.9237,1.56583,1.1063,3.7484,74.99,-0.2516,-0.0828,0.1688,1078.9803,0.125745,-434.101242,-434.093414,-434.09247,-434.134135,28.772,-1599.714341281,-1609.022182278,-1617.912102281,-1490.232218542 -gdb_126818,CCn1c(=O)n(cn1)C,3.28364,1.26632,0.98475,2.4039,75.15,-0.214,0.0154,0.2294,1230.4976,0.148424,-435.317721,-435.308563,-435.307619,-435.352554,32.069,-1735.214242178,-1745.464601693,-1755.540513706,-1613.578525127 -gdb_126819,CCn1c(ncn1)C#C,2.06809,1.78168,1.0206,3.225,80.06,-0.248,-0.0322,0.2157,1146.3958,0.125065,-396.928736,-396.920374,-396.91943,-396.962356,30.332,-1628.14112649,-1637.11450519,-1646.004425193,-1519.371226466 -gdb_126820,CCn1c(ncn1)C#N,2.07649,1.79107,1.02498,3.6544,74.09,-0.2816,-0.0575,0.2241,1121.4819,0.114686,-413.029522,-413.021506,-413.020561,-413.063036,28.274,-1542.78107722,-1551.082393781,-1559.37869027,-1440.322035209 -gdb_126821,CCn1c(ncn1)C=O,2.22834,1.79254,1.07429,1.3038,73.48,-0.2744,-0.0767,0.1978,1093.505,0.125681,-434.10949,-434.101332,-434.100388,-434.142912,28.928,-1604.890035513,-1613.99079854,-1622.880718543,-1495.739865035 -gdb_126822,CCc1ncnn1CC,1.90762,1.70406,1.02151,3.3205,80.87,-0.248,0.0154,0.2633,1234.0282,0.172497,-399.372359,-399.363136,-399.362192,-399.407221,33.05,-1905.833311769,-1917.820616196,-1929.082520219,-1771.100854379 -gdb_126823,CCn1c(ncn1)CO,2.0033,1.77116,1.05969,1.8124,73.62,-0.2559,-0.0002,0.2556,1149.652,0.149434,-435.293305,-435.284504,-435.28356,-435.327769,31.48,-1719.892982434,-1730.367362662,-1740.443274675,-1598.025714562 -gdb_126824,CCn1c(ncn1)NC,2.30216,1.47237,0.96769,3.8206,78.4,-0.2115,0.0304,0.2419,1256.0733,0.161084,-415.416876,-415.407593,-415.406649,-415.45184,32.871,-1785.163958578,-1796.224432212,-1806.89334023,-1656.872881073 -gdb_126825,CCn1c(ncn1)OC,2.43471,1.46312,0.98107,2.613,74.4,-0.2308,0.0292,0.2599,1227.8171,0.148823,-435.293838,-435.284805,-435.283861,-435.328787,31.478,-1720.227444731,-1730.556242871,-1740.632154884,-1598.664518724 -gdb_126826,CCN1N=CN=CC1=N,2.88974,1.52549,1.08179,0.1609,80.12,-0.2198,-0.072,0.1479,1110.6177,0.138036,-414.195325,-414.187332,-414.186388,-414.228218,29.849,-1646.481332033,-1656.574186789,-1666.057102797,-1530.261645161 -gdb_126827,CCn1c(=O)cncn1,2.90842,1.53375,1.09012,1.852,74.52,-0.2471,-0.0806,0.1665,1089.4958,0.125859,-434.099306,-434.091449,-434.090505,-434.132248,28.808,-1598.499483857,-1607.789127093,-1616.679047096,-1489.048109059 -gdb_126828,CCn1c(=NC)ocn1,2.31717,1.49194,0.98447,1.0113,77.22,-0.2024,0.0068,0.2092,1231.9475,0.147039,-435.273066,-435.263617,-435.262673,-435.309437,32.413,-1707.192827783,-1717.260582179,-1727.336494192,-1586.522219574 -gdb_126829,CCN1N=NC(=N)N=N1,4.7706,1.14896,1.00934,4.1885,74.74,-0.2486,-0.0858,0.1628,1165.5985,0.112161,-446.217391,-446.20945,-446.208505,-446.250414,28.909,-1363.119602939,-1371.466727657,-1379.763024146,-1259.736240171 -gdb_126830,CCn1nc(nn1)C#C,4.6293,0.99063,0.8622,3.0082,77.87,-0.2604,-0.0343,0.2261,1320.7644,0.112559,-412.947599,-412.93931,-412.938366,-412.981357,29.539,-1491.373657413,-1499.503664017,-1507.800588015,-1389.067727598 -gdb_126831,CCn1nc(nn1)C#N,4.64182,0.99065,0.86349,6.0278,71.58,-0.3037,-0.0596,0.2442,1292.905,0.102111,-429.048075,-429.040129,-429.039185,-429.081723,27.538,-1405.819080353,-1413.275142291,-1420.979070284,-1309.821498515 -gdb_126832,CCn1nnc(=O)nn1,4.8845,1.13203,0.99477,5.7142,68.68,-0.2478,-0.0988,0.149,1156.8681,0.099728,-466.11101,-466.103127,-466.102183,-466.144252,28.083,-1308.635506505,-1316.130474001,-1323.834401994,-1212.127132341 -gdb_126833,CCn1c(c(nn1)C)C,2.92986,1.26738,0.96946,4.6608,82.55,-0.2315,0.0094,0.2409,1285.6367,0.170305,-399.353419,-399.343484,-399.34254,-399.389411,34.671,-1893.948291309,-1905.488809328,-1916.750713351,-1759.924919089 -gdb_126834,CCn1c(c(nn1)C)N,3.04316,1.26482,0.97212,5.0401,79.39,-0.2125,0.0166,0.2292,1262.249,0.159331,-415.398747,-415.388938,-415.387994,-415.434257,34.502,-1773.787847917,-1784.518251817,-1795.187159835,-1645.839390326 -gdb_126835,CCn1c(c(nn1)C)O,3.07201,1.2818,0.98449,4.3743,75.39,-0.2213,0.0183,0.2395,1234.9613,0.146893,-435.275697,-435.266107,-435.265163,-435.31113,33.503,-1708.843803962,-1718.823079589,-1728.898991602,-1587.584592311 -gdb_126836,CCn1nc(nn1)C=O,5.08857,0.9331,0.83627,5.7064,70.98,-0.2685,-0.0693,0.1991,1347.237,0.11272,-450.123622,-450.115348,-450.114404,-450.157825,28.359,-1465.153821357,-1473.292613087,-1481.589537085,-1362.871109375 -gdb_126837,CCc1nnn(n1)CC,3.74856,0.9615,0.86293,2.6351,78.7,-0.2724,-0.0151,0.2573,1435.3004,0.159972,-415.395802,-415.386561,-415.385617,-415.431462,32.287,-1771.939833912,-1783.026662924,-1793.695570942,-1644.085502671 -gdb_126838,CCn1nc(nn1)CO,4.63139,0.90715,0.83167,3.5432,71.21,-0.2723,-0.0262,0.2461,1408.9785,0.13663,-451.314182,-451.305272,-451.304327,-451.349434,30.841,-1584.389316483,-1593.906117977,-1603.388406476,-1469.39389967 -gdb_126839,CCn1c(c(nn1)N)C,2.96015,1.27899,0.97522,4.0787,79.37,-0.2047,0.0097,0.2144,1251.2271,0.159743,-415.400111,-415.39049,-415.389546,-415.4349,34.301,-1774.643770193,-1785.492145785,-1796.161053803,-1646.2428786131 -gdb_126840,CCn1c(c(nn1)N)N,3.024,1.30115,0.9899,3.9279,75.54,-0.2068,0.0198,0.2266,1216.0072,0.149005,-431.445498,-431.436108,-431.435163,-431.480006,33.811,-1654.520349832,-1664.62449975,-1674.699784254,-1532.32050219 -gdb_126841,CCn1c(c(nn1)N)O,3.08437,1.29904,0.9931,3.1085,71.48,-0.2221,0.0161,0.2382,1198.8719,0.136832,-451.323741,-451.314716,-451.313772,-451.358082,32.501,-1590.387675014,-1599.832312973,-1609.315228981,-1474.820597502 -gdb_126842,CCn1nc(nn1)NC,5.11517,0.91998,0.82452,2.4546,76.88,-0.2159,-0.0087,0.2072,1436.7502,0.148814,-431.439765,-431.430597,-431.429653,-431.474571,32.028,-1650.922840735,-1661.166297651,-1671.242209664,-1528.9099907751 -gdb_126843,CCn1c(c(nn1)O)C,2.96833,1.28791,0.97915,3.4763,75.26,-0.2155,0.0047,0.2202,1224.3907,0.147427,-435.28053,-435.271258,-435.270313,-435.315055,33.147,-1711.876554959,-1722.055378448,-1732.130662952,-1590.047565136 -gdb_126844,CCn1c(c(nn1)O)N,3.07211,1.28128,0.98083,3.428,71.57,-0.2113,0.0087,0.22,1203.4641,0.136642,-451.324514,-451.315357,-451.314413,-451.358855,32.814,-1590.872739471,-1600.234546242,-1609.71746225,-1475.305661959 -gdb_126845,CCn1c(c(nn1)O)O,3.1125,1.30448,0.99436,3.0725,67.87,-0.2072,0.0121,0.2194,1173.0957,0.123829,-471.200371,-471.191352,-471.190408,-471.234478,32.2,-1525.242828179,-1533.802678448,-1542.692598451,-1416.266477694 -gdb_126846,CCn1nc(nn1)OC,5.11978,0.94325,0.84632,1.325,72.31,-0.2475,-0.0179,0.2295,1389.0735,0.13649,-451.311702,-451.302882,-451.301938,-451.346195,30.552,-1582.833094163,-1592.406371467,-1601.889287475,-1467.361398019 -gdb_126847,CCn1c(cnn1)C#C,2.04737,1.81202,1.03536,4.2969,80.3,-0.2459,-0.0331,0.2128,1133.0383,0.124372,-396.905161,-396.896727,-396.895783,-396.938846,30.669,-1613.347601815,-1622.275799867,-1631.16571987,-1504.618489876 -gdb_126848,CCn1c(cnn1)C#N,2.05981,1.82423,1.0419,2.0258,74.32,-0.2815,-0.0577,0.2238,1106.583,0.114008,-413.006704,-412.9986,-412.997656,-413.04052,28.555,-1528.462576858,-1536.708672627,-1545.005596625,-1426.193042565 -gdb_126849,CCn1c(cnn1)C=O,2.13488,1.60463,0.98388,4.0419,74.17,-0.2733,-0.0756,0.1977,1172.6453,0.124686,-434.07877,-434.070458,-434.069514,-434.112398,29.331,-1585.612959033,-1594.617085674,-1603.507005677,-1476.592055409 -gdb_126850,CCc1cnnn1CC,1.8549,1.73419,1.01245,4.8793,81.4,-0.2425,0.0064,0.249,1237.4896,0.171817,-399.343884,-399.334659,-399.333715,-399.378474,33.325,-1887.964992994,-1899.951042403,-1911.212946426,-1753.061853156 -gdb_126851,CCn1c(cnn1)CO,1.88996,1.7372,1.03244,3.4668,74.28,-0.2546,-0.0073,0.2473,1180.7406,0.14867,-435.265718,-435.256848,-435.255904,-435.300003,31.815,-1702.581891651,-1713.012973758,-1723.088885771,-1580.602299668 -gdb_126852,CCn1c(cnn1)NC,2.15903,1.52385,0.96211,5.6022,79.01,-0.211,0.0169,0.2279,1257.9884,0.16022,-415.383947,-415.374686,-415.373742,-415.418672,33.148,-1764.500714717,-1775.574993549,-1786.243901567,-1636.059662561 -gdb_126853,CCn1c(cnn1)OC,2.10799,1.64265,0.99626,4.9026,74.81,-0.2287,0.0157,0.2444,1208.1629,0.14785,-435.258557,-435.249491,-435.248547,-435.293461,31.868,-1698.088299702,-1708.396390045,-1718.472302058,-1576.49713579 -gdb_126854,CCN1N=NC=CC1=N,2.8295,1.55176,1.08637,1.7257,79.98,-0.2295,-0.0687,0.1608,1108.2626,0.137584,-414.174081,-414.166108,-414.165163,-414.206821,29.999,-1633.150530837,-1643.255935773,-1652.738224272,-1516.834835088 -gdb_126855,CCN1N=NC=CC1=O,2.85854,1.55904,1.09459,0.2761,74.53,-0.2557,-0.0774,0.1783,1086.5541,0.125287,-434.078528,-434.070671,-434.069726,-434.111304,29.018,-1585.461101855,-1594.750745091,-1603.640037585,-1475.905560563 -gdb_126856,CCN1N=NC=NC1=N,2.90114,1.5762,1.10735,0.7804,75.59,-0.2483,-0.0906,0.1577,1076.4325,0.125839,-430.22815,-430.220262,-430.219318,-430.261046,28.983,-1518.475143614,-1527.744706562,-1536.634626565,-1408.634713236 -gdb_126857,CCn1c(=O)ncnn1,2.94092,1.58449,1.1173,2.1959,70.22,-0.2619,-0.1007,0.1612,1054.2685,0.113423,-450.129164,-450.121389,-450.120444,-450.162058,28.059,-1468.631476235,-1477.083394956,-1485.379691445,-1365.527354972 -gdb_126858,CCN1N=NN(C)C1=N,3.19516,1.30709,1.00976,1.4138,76.37,-0.209,-0.0092,0.1998,1208.2941,0.147774,-431.427246,-431.417954,-431.417009,-431.462099,32.62,-1643.067055564,-1653.232701364,-1663.307985868,-1521.083698527 -gdb_126859,CCn1c(=O)n(nn1)C,3.29692,1.28014,0.99972,0.2688,71.81,-0.2402,-0.0202,0.2201,1204.5314,0.13604,-451.337964,-451.32887,-451.327926,-451.373098,31.248,-1599.312735521,-1608.714075359,-1618.196991367,-1484.243272646 -gdb_126860,CCn1c(=NC)[nH]nn1,2.16324,1.59243,0.98851,1.0825,76.99,-0.2072,-0.0129,0.1942,1219.0262,0.147117,-431.419471,-431.409864,-431.40892,-431.454992,33.052,-1638.188173089,-1648.156153554,-1658.232065567,-1516.623992064 -gdb_126861,CCn1c(=NC)onn1,2.21038,1.56729,0.99085,2.3913,73.74,-0.2321,-0.0362,0.1958,1206.5764,0.134355,-451.281494,-451.27212,-451.271176,-451.317698,31.839,-1563.877302291,-1573.102939609,-1582.585855617,-1449.479274046 -gdb_126862,CCN=C1C=CNN=C1,4.0699,1.01718,0.8719,3.2494,88.5,-0.1989,-0.0305,0.1684,1348.4741,0.149543,-398.132987,-398.124593,-398.123649,-398.166689,31.314,-1755.9678473351,-1766.6982512351,-1776.774163248,-1633.8784412771 -gdb_126863,CCN=C1C=CNN=N1,4.48352,0.98218,0.84688,4.4449,85.59,-0.2144,-0.0534,0.1609,1366.3659,0.136492,-414.159442,-414.150883,-414.149938,-414.194315,30.938,-1623.9644265861,-1633.7021112481,-1643.184399747,-1508.9872075341 -gdb_126864,CCN=c1cconc1,5.00045,0.89911,0.76937,0.5146,83.99,-0.2316,-0.0581,0.1735,1454.0964,0.135763,-417.979506,-417.971171,-417.970227,-418.013617,30.474,-1671.9280770011,-1681.8069511881,-1691.289867196,-1556.832886257 -gdb_126865,CCN=C1C=CON=N1,1.55847,0.98124,0.61536,3.9018,79.36,-0.2375,-0.0365,0.2009,1745.5048,0.117446,-434.107339,-434.095157,-434.094213,-434.150393,36.339,-1603.5402636541,-1610.115930465,-1619.005850468,-1500.434259864 -gdb_126866,CCN=C1C=NNC=N1,4.78087,0.95243,0.82336,3.7044,84.17,-0.2203,-0.0414,0.179,1390.2902,0.137613,-414.194492,-414.186081,-414.185137,-414.228958,30.303,-1645.958617036,-1655.78917303,-1665.272089038,-1530.726001821 -gdb_126867,CCN=c1cn[nH]nc1,4.23607,1.00909,0.87261,1.6389,84.5,-0.2167,-0.0435,0.1732,1329.8118,0.137535,-414.16358,-414.155228,-414.154283,-414.197652,30.372,-1626.561058828,-1636.4286378531,-1645.910926352,-1511.081205067 -gdb_126868,CCN=C1C=NNN=N1,4.69124,0.98396,0.85068,1.7232,81.25,-0.2337,-0.0675,0.1662,1340.0626,0.124701,-430.189438,-430.181035,-430.180091,-430.224405,29.786,-1494.183015206,-1503.129411019,-1512.019331022,-1385.642155967 -gdb_126869,CCN=c1cnocn1,4.66603,0.96383,0.83854,1.1262,79.42,-0.2543,-0.0601,0.1942,1356.5593,0.124339,-434.043677,-434.035476,-434.034532,-434.077827,29.323,-1563.591785696,-1572.6655658361,-1581.555485839,-1454.89844177 -gdb_126870,CCN=c1cnonc1,4.68526,0.92378,0.80128,3.1406,80.88,-0.2563,-0.074,0.1823,1401.3551,0.123204,-433.991222,-433.982904,-433.98196,-434.025681,29.928,-1530.675801101,-1539.6761626881,-1548.566082691,-1422.176357456 -gdb_126871,CCN=C1C=NON=N1,4.59726,0.97528,0.84381,2.4602,77.66,-0.2551,-0.0923,0.1629,1334.358,0.110154,-450.025279,-450.016785,-450.01584,-450.060005,29.94,-1403.44270377,-1411.4434435201,-1419.7397400091,-1301.488178995 -gdb_126872,CCN=C1N=CNN=N1,4.04991,1.06032,0.93305,3.9087,79.48,-0.2338,-0.0688,0.165,1272.612,0.124913,-430.212093,-430.203913,-430.202969,-430.246026,29.632,-1508.399231601,-1517.485561921,-1526.375481924,-1399.209528056 -gdb_126873,CCN=C1N=CON=N1,1.50793,1.13674,0.69304,3.1719,72.7,-0.2587,-0.0361,0.2226,1575.6053,0.106537,-450.185057,-450.172815,-450.171871,-450.22917,35.234,-1503.704836772,-1509.35367279,-1517.650596788,-1407.64073898 -gdb_126874,CCN=c1nn[nH]nn1,3.95045,1.08291,0.97015,2.3042,75.59,-0.2434,-0.0843,0.1591,1228.4715,0.112257,-446.210836,-446.202836,-446.201892,-446.24448,28.851,-1359.006281444,-1367.316383131,-1375.613307129,-1256.012601765 -gdb_126875,CCN=c1nnonn1,3.81679,1.22765,0.98028,2.7607,71.87,-0.2631,-0.1055,0.1576,1155.4315,0.097054,-466.048099,-466.039737,-466.038792,-466.082131,29.682,-1269.158287806,-1276.352678491,-1284.055978975,-1173.145645752 -gdb_126876,CCN=c1[nH]c(no1)C,5.34088,0.86581,0.79923,3.8358,78.6,-0.2131,0.0105,0.2235,1485.8436,0.146799,-435.270082,-435.260709,-435.259765,-435.30549,33.295,-1705.320340927,-1715.4357860071,-1725.51169802,-1584.045441551 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-gdb_126897,CCNc1c(cno1)C,3.08731,1.05716,0.80212,4.1092,81.15,-0.1981,0.0195,0.2176,1446.0978,0.158736,-419.210005,-419.200382,-419.199438,-419.245744,33.857,-1816.2256540781,-1827.0734021611,-1837.742310179,-1688.7810862141 -gdb_126898,CCNc1c(nn[nH]1)C,2.73987,1.19375,0.94593,5.6628,79.24,-0.2011,0.0218,0.2229,1303.6176,0.159798,-415.389429,-415.379928,-415.378984,-415.424931,33.898,-1767.940719055,-1778.8643957271,-1789.533303745,-1639.9872413921 -gdb_126899,CCNc1c(nno1)C,3.23774,1.03594,0.79933,5.4487,78.37,-0.2103,-0.0073,0.203,1431.8519,0.145827,-435.256429,-435.24671,-435.245766,-435.292137,33.844,-1696.7529605501,-1706.651287516,-1716.727199529,-1575.6663138741 -gdb_126900,CCNc1cn[nH]c1C,3.14548,1.01215,0.77792,2.696,83.66,-0.1846,0.0319,0.2166,1489.0036,0.172022,-399.348905,-399.339267,-399.338323,-399.384074,34.695,-1891.115715683,-1902.8426038751,-1914.104507898,-1756.575903556 -gdb_126901,CCNc1c([nH]nn1)C,3.20087,1.03448,0.79462,4.2573,80.35,-0.1953,0.0097,0.205,1452.5862,0.159951,-415.391508,-415.382009,-415.381065,-415.426727,33.7,-1769.245310266,-1780.170241956,-1790.839149974,-1641.1142475561 -gdb_126902,CCNc1cnoc1C,3.19946,1.0016,0.7808,4.1205,80.36,-0.1998,0.0013,0.201,1473.0462,0.158801,-419.201823,-419.192304,-419.19136,-419.237629,33.592,-1811.09137544,-1822.004384459,-1832.673292477,-1683.6888506791 -gdb_126903,CCNc1c(onn1)C,3.28289,1.02335,0.79293,4.3409,77.11,-0.2109,-0.0266,0.1843,1439.9736,0.146412,-435.248782,-435.239355,-435.23841,-435.284225,33.023,-1691.954399227,-1702.035958821,-1712.111243325,-1570.701462666 -gdb_126904,CCNc1c(cn[nH]1)N,3.0982,1.05076,0.80363,2.67,80.04,-0.1862,0.0468,0.233,1434.0919,0.161489,-415.39508,-415.385664,-415.384719,-415.429902,34.182,-1771.486772414,-1782.4637873511,-1793.13206786,-1643.1065886311 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-gdb_126909,CCNc1c([nH]nn1)N,3.19512,1.04999,0.82954,4.11,75.7,-0.2143,0.0144,0.2287,1392.0313,0.149242,-431.435766,-431.426601,-431.425656,-431.470718,33.099,-1648.413432244,-1658.658771687,-1668.734056191,-1526.492198598 -gdb_126910,CCNc1cnoc1N,3.25831,1.0137,0.80651,3.7999,75.97,-0.2079,0.0149,0.2228,1419.8876,0.14818,-435.251779,-435.242703,-435.241759,-435.286368,33.153,-1693.8350437,-1704.136858953,-1714.212770966,-1572.046214453 -gdb_126911,CCNc1c(onn1)N,3.21245,1.04703,0.82972,4.3978,73.96,-0.2176,-0.0131,0.2045,1376.0615,0.134642,-451.302155,-451.292579,-451.291635,-451.337676,33.65,-1576.84226574,-1585.94114624,-1595.424062248,-1462.015648848 -gdb_126912,CCNc1c(cn[nH]1)O,2.63093,1.28923,1.00085,1.8913,74.76,-0.1952,0.031,0.2262,1224.4192,0.148637,-435.269816,-435.260509,-435.259565,-435.304843,33.461,-1705.153423533,-1715.3102842071,-1725.38619622,-1583.639443228 -gdb_126913,CCNc1c(nn[nH]1)O,2.71625,1.27566,0.9996,3.5267,71.19,-0.2089,0.0048,0.2136,1208.296,0.137055,-451.314283,-451.30545,-451.304506,-451.348806,31.999,-1584.452694892,-1594.017814579,-1603.500730587,-1468.999824018 -gdb_126914,CCNc1c(nno1)O,3.4091,1.03356,0.80462,4.2747,71.51,-0.199,-0.0155,0.1835,1381.57,0.122675,-471.176039,-471.166795,-471.165851,-471.211094,32.33,-1509.974279191,-1518.392939935,-1527.282859938,-1401.592807238 -gdb_126915,CCNc1cn[nH]c1O,3.26336,1.02712,0.81886,2.3281,74.74,-0.2099,0.0405,0.2503,1401.7931,0.14922,-435.274219,-435.26529,-435.264346,-435.308677,32.65,-1707.9163456601,-1718.310404736,-1728.386316749,-1586.045312734 -gdb_126916,CCNc1c([nH]nn1)O,3.26045,1.05076,0.83391,3.2647,71.45,-0.2266,0.0114,0.2381,1368.1,0.137009,-451.313641,-451.304857,-451.303913,-451.348059,31.747,-1584.0498341141,-1593.6457017421,-1603.12861775,-1468.531074795 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-gdb_126925,CCNc1cn(nn1)C,5.20035,0.81426,0.71617,4.0846,81.15,-0.1973,0.0105,0.2078,1604.3966,0.159964,-415.387034,-415.377658,-415.376714,-415.422043,33.236,-1766.437835,-1777.439950297,-1788.108858315,-1638.1749954 -gdb_126926,CCNc1cncnn1,5.16285,0.92341,0.79161,4.396,80.57,-0.225,-0.0578,0.1672,1421.0072,0.137297,-414.201931,-414.193485,-414.192541,-414.236055,30.23,-1650.626656487,-1660.435249666,-1669.918165674,-1535.179433194 -gdb_126927,CCNc1cnncn1,5.25038,0.91382,0.786,5.6594,80.11,-0.2242,-0.0462,0.178,1426.8385,0.137644,-414.208761,-414.200334,-414.19939,-414.242977,30.1,-1654.912542957,-1664.733058807,-1674.215974815,-1539.523050492 -gdb_126928,CCNc1cnnn1C,3.36739,1.03703,0.80596,5.7709,79.7,-0.2101,0.0201,0.2303,1427.2695,0.159973,-415.384638,-415.37528,-415.374335,-415.419508,33.207,-1764.934323436,-1775.947733895,-1786.616014404,-1636.584260085 -gdb_126929,CCNc1cnnnn1,5.34755,0.91476,0.78885,7.402,76.63,-0.2406,-0.0696,0.171,1405.0068,0.124029,-430.202559,-430.194064,-430.19312,-430.236942,29.916,-1502.416560795,-1511.3052257801,-1520.195145783,-1393.5092363 -gdb_126930,CCNc1c[nH]nc1C,3.17617,1.01295,0.78057,2.4029,83.26,-0.1851,0.0378,0.2229,1484.0071,0.171729,-399.351161,-399.341515,-399.340571,-399.386113,35.025,-1892.531375987,-1904.253244107,-1915.51514813,-1757.8553944071 -gdb_126931,CCNc1c[nH]nc1N,3.28667,1.01557,0.78591,1.7833,79.68,-0.1777,0.0435,0.2212,1451.5272,0.161137,-415.399594,-415.390129,-415.389185,-415.434218,34.627,-1774.31934804,-1785.265615036,-1795.934523054,-1645.814917475 -gdb_126932,CCNc1c[nH]nc1O,3.34101,1.01116,0.78651,1.8389,75.8,-0.1794,0.0386,0.218,1434.2967,0.148439,-435.278553,-435.269212,-435.268267,-435.313134,33.858,-1710.635969666,-1720.771495034,-1730.846779538,-1588.842120347 -gdb_126933,CCNc1conc1C,3.18561,1.00961,0.77891,4.1384,79.14,-0.206,0.0064,0.2124,1470.4974,0.158901,-419.203392,-419.194066,-419.193122,-419.238078,33.705,-1812.075937061,-1823.1100553171,-1833.778963335,-1683.97060222 -gdb_126934,CCNc1conc1N,3.30259,1.01322,0.78495,3.9448,75.63,-0.2048,0.0152,0.2201,1436.4634,0.148611,-435.25293,-435.24397,-435.243026,-435.287086,33.029,-1694.557306559,-1704.931912856,-1715.007824869,-1572.496765915 -gdb_126935,CCNc1conc1O,3.35969,1.00827,0.78502,3.0779,71.93,-0.2044,0.0097,0.2141,1420.3474,0.136026,-455.130742,-455.121981,-455.121037,-455.164787,32.09,-1630.154175362,-1639.765103206,-1649.248019214,-1514.761545352 -gdb_126936,CCNc1[nH]nc(n1)C,6.21924,0.79136,0.7142,3.8753,80.03,-0.2084,0.0442,0.2526,1616.7947,0.160446,-415.427447,-415.417958,-415.417014,-415.462305,33.844,-1791.797356217,-1802.728562997,-1813.397471015,-1663.439762758 -gdb_126937,CCNc1nc(no1)C,6.47026,0.80259,0.72766,3.1185,77.05,-0.2265,0.0176,0.2441,1582.21,0.147619,-435.288931,-435.279672,-435.278728,-435.323795,32.72,-1717.148258068,-1727.335239174,-1737.411151187,-1595.531993796 -gdb_126938,CCNc1[nH]nc(n1)N,6.31779,0.79826,0.71835,3.6036,76.31,-0.1899,0.0525,0.2424,1570.6213,0.149822,-431.478551,-431.469294,-431.46835,-431.5129,33.663,-1675.261404809,-1685.449013424,-1695.524925437,-1552.961783236 -gdb_126939,CCNc1nc(no1)N,6.53478,0.81116,0.733,3.0201,73.38,-0.2126,0.0302,0.2428,1534.6921,0.137166,-451.340883,-451.331947,-451.331003,-451.375153,32.388,-1601.144434292,-1610.644920552,-1620.12783656,-1485.532803641 -gdb_126940,CCNc1[nH]nc(n1)O,6.36709,0.79824,0.71796,4.9726,71.75,-0.2041,0.0451,0.2491,1542.7668,0.137574,-451.35642,-451.3475,-451.346556,-451.390507,32.286,-1610.894041625,-1620.4045680291,-1629.887484037,-1495.167576827 -gdb_126941,CCNc1nc(no1)O,6.56644,0.81122,0.73299,4.8418,68.94,-0.2263,0.0209,0.2472,1507.1684,0.124819,-471.216739,-471.208082,-471.207138,-471.250903,31.005,-1535.5138954911,-1544.300904018,-1553.190824021,-1426.573313019 -gdb_126942,CCNc1nccnn1,5.10167,0.95571,0.81443,2.5162,80.84,-0.2217,-0.0558,0.1659,1394.8764,0.13738,-414.209994,-414.201542,-414.200598,-414.244492,30.214,-1655.686261554,-1665.4910896791,-1674.974005687,-1540.473726627 -gdb_126943,CCNc1ncnn1C,3.38063,1.06201,0.82255,3.8823,79.08,-0.2108,0.0343,0.2451,1409.7268,0.16074,-415.417093,-415.407677,-415.406733,-415.452302,32.965,-1785.300128031,-1796.277142968,-1806.946050986,-1657.162790231 -gdb_126944,CCNc1ncnnn1,4.24965,1.08542,0.93086,4.662,75.59,-0.2386,-0.0714,0.1672,1250.5762,0.125553,-430.240861,-430.232671,-430.231727,-430.27467,29.227,-1526.451410513,-1535.531465743,-1544.421385746,-1417.183895852 -gdb_126945,CCNc1ccn(n1)C,5.72561,0.79073,0.70849,1.3909,85.53,-0.1851,0.0354,0.2206,1641.5101,0.171945,-399.350414,-399.340814,-399.33987,-399.38593,34.182,-1892.062626764,-1903.813360298,-1915.075264321,-1757.74056026 -gdb_126946,CCNc1ncn(n1)C,6.25145,0.8014,0.72457,1.8638,81.19,-0.1967,0.0227,0.2194,1599.4817,0.160889,-415.4182,-415.408888,-415.407944,-415.453164,32.877,-1785.994780494,-1797.037056367,-1807.705964385,-1657.703702989 -gdb_126947,CCNc1cnn(n1)C,6.13011,0.79031,0.71274,1.2985,81.59,-0.1996,0.0108,0.2105,1615.8148,0.160465,-415.39398,-415.384548,-415.383604,-415.429484,32.975,-1770.796512514,-1781.763487307,-1792.432395325,-1642.844289869 -gdb_126948,CCNc1nnn(n1)C,6.61457,0.80374,0.72964,2.272,77.58,-0.2159,-0.0098,0.2061,1573.2172,0.148589,-431.439456,-431.430237,-431.429293,-431.474541,32.052,-1650.728940454,-1660.940394411,-1671.016306424,-1528.891165505 -gdb_126949,CCNc1[nH]c(=O)[nH]n1,6.45952,0.79478,0.71523,4.3491,71.93,-0.2008,0.048,0.2488,1545.087,0.137252,-451.370514,-451.361429,-451.360485,-451.404945,32.476,-1619.738153471,-1629.14514089,-1638.628056898,-1504.227551769 -gdb_126950,CCNc1n[nH]c(=O)o1,6.34642,0.81479,0.73035,4.1976,68.54,-0.214,0.0386,0.2526,1506.9594,0.124735,-471.2477,-471.238845,-471.237901,-471.282084,31.187,-1554.94220164,-1563.604963385,-1572.4948833881,-1446.139671148 -gdb_126951,CCNc1cc([nH]n1)C,4.87736,0.80353,0.7033,1.8443,84.53,-0.1856,0.0362,0.2218,1649.0824,0.171659,-399.358173,-399.348304,-399.34736,-399.394649,34.998,-1896.931469095,-1908.513402708,-1919.775306731,-1763.211811231 -gdb_126952,CCNc1nc([nH]n1)C,6.26227,0.79132,0.71378,1.7911,80.24,-0.197,0.0292,0.2262,1619.0778,0.160414,-415.428888,-415.419299,-415.418355,-415.464667,33.765,-1792.701596686,-1803.570052566,-1814.238960584,-1664.921939016 -gdb_126953,CCNc1cc([nH]n1)N,4.98352,0.80714,0.70645,2.3662,80.82,-0.18,0.0491,0.2291,1606.4979,0.160859,-415.403498,-415.393896,-415.392952,-415.438416,34.91,-1776.769143176,-1787.629441439,-1798.298349457,-1648.449200257 -gdb_126954,CCNc1nc([nH]n1)N,6.34268,0.79833,0.71784,2.6186,76.39,-0.189,0.0456,0.2346,1572.8827,0.149746,-431.478751,-431.469494,-431.46855,-431.513049,33.691,-1675.386906609,-1685.574515224,-1695.650427237,-1553.055282077 -gdb_126955,CCNc1cc([nH]n1)O,5.07022,0.80503,0.70565,2.3682,76.06,-0.1859,0.0543,0.2402,1579.5159,0.148378,-435.281865,-435.272543,-435.271599,-435.316475,33.874,-1712.714279474,-1722.861727513,-1732.937639526,-1590.938627916 -gdb_126956,CCNc1nc([nH]n1)O,6.42944,0.79784,0.71784,1.0818,71.7,-0.1973,0.0484,0.2457,1544.5698,0.137567,-451.358862,-451.349983,-451.349039,-451.392882,32.27,-1612.426418603,-1621.962672876,-1631.445588884,-1496.657910702 -gdb_126957,CCNc1c(c[nH]n1)C,3.07125,1.05077,0.79597,1.4943,83.48,-0.1868,0.0417,0.2285,1466.372,0.17182,-399.355923,-399.346239,-399.345294,-399.390854,35.083,-1895.519573845,-1907.217596623,-1918.478873137,-1760.830414576 -gdb_126958,CCNc1c(c[nH]n1)N,3.15197,1.05565,0.80203,2.1063,80.06,-0.1777,0.0439,0.2216,1433.136,0.160883,-415.398853,-415.389202,-415.388258,-415.433875,34.842,-1773.854363871,-1784.683914193,-1795.352822211,-1645.599681888 -gdb_126959,CCNc1c(n[nH]n1)C,3.2294,1.0346,0.7967,1.5249,79.44,-0.2004,0.0155,0.2159,1448.1445,0.160273,-415.40061,-415.391086,-415.390141,-415.435557,33.898,-1774.956897184,-1785.866141149,-1796.534421658,-1646.655152026 -gdb_126960,CCNc1c(n[nH]n1)N,3.33548,1.03771,0.80206,1.1973,76.04,-0.1899,0.0198,0.2097,1415.4599,0.149464,-431.447725,-431.438276,-431.437331,-431.482572,33.592,-1655.917812375,-1665.984939262,-1676.060223766,-1533.930690284 -gdb_126961,CCNc1c(n[nH]n1)O,3.39805,1.03208,0.80155,0.722,72.31,-0.1933,0.014,0.2073,1398.7931,0.1368,-451.325393,-451.316124,-451.31518,-451.360046,32.797,-1591.424319882,-1600.715845645,-1610.198761653,-1476.053025178 -gdb_126962,CCNC1=NOC(=N)N1,6.47157,0.80157,0.72145,4.8959,73.94,-0.2117,0.0359,0.2476,1546.1311,0.136455,-451.321309,-451.312412,-451.311468,-451.355431,32.354,-1588.861573126,-1598.386532237,-1607.869448245,-1473.157071143 -gdb_126963,CCNC1=NOC(=N)O1,6.37211,0.82144,0.73627,4.2132,70.18,-0.229,0.0297,0.2587,1507.9745,0.124,-471.196294,-471.187665,-471.186721,-471.230402,30.878,-1522.6844739861,-1531.489052765,-1540.378972768,-1413.7087510101 -gdb_126964,CCNc1[nH]c(=O)on1,6.58212,0.79841,0.72001,6.6684,68.42,-0.2326,0.0272,0.2599,1522.5411,0.124629,-471.228132,-471.219489,-471.218544,-471.262092,31.039,-1542.6631055281,-1551.458899181,-1560.348191675,-1433.59451122 -gdb_126965,CCNc1noc(=O)o1,6.4756,0.81806,0.73499,5.9083,64.93,-0.2466,0.0214,0.268,1485.1807,0.11209,-491.103858,-491.095429,-491.094484,-491.137865,29.706,-1476.950990557,-1484.992518392,-1493.2888148811,-1374.649453305 -gdb_126966,CCNc1cc(on1)C,5.07826,0.80081,0.70529,3.2437,80.93,-0.2123,0.0099,0.2223,1629.8776,0.158913,-419.213736,-419.204275,-419.203331,-419.248991,33.683,-1818.566890157,-1829.516294698,-1840.185202716,-1690.818607937 -gdb_126967,CCNc1nc(on1)C,6.46454,0.79148,0.71607,1.7282,76.47,-0.2222,-0.0001,0.2221,1599.522,0.147407,-435.286421,-435.277056,-435.276112,-435.321725,32.73,-1715.573210478,-1725.69367563,-1735.769587643,-1594.233050166 -gdb_126968,CCNc1cc(on1)N,5.21408,0.80609,0.70944,3.3307,77.52,-0.2009,0.0314,0.2323,1584.7466,0.148192,-435.263732,-435.254575,-435.253631,-435.298237,33.579,-1701.335658777,-1711.586645801,-1721.662557814,-1579.494118774 -gdb_126969,CCNc1nc(on1)N,6.57772,0.80016,0.72178,2.4932,72.91,-0.2123,0.0282,0.2405,1550.3469,0.136982,-451.340998,-451.332074,-451.33113,-451.375093,32.521,-1601.216597827,-1610.724614195,-1620.207530203,-1485.495153101 -gdb_126970,CCNc1c(con1)C,3.08197,1.04721,0.79461,3.49,79.43,-0.216,0.0135,0.2295,1452.4186,0.159108,-419.209664,-419.200323,-419.199379,-419.244302,33.73,-1816.011673509,-1827.03637913,-1837.705287148,-1687.876218236 -gdb_126971,CCNc1c(con1)N,3.16868,1.05332,0.8014,3.7387,76.13,-0.2083,0.0167,0.2249,1417.7045,0.148418,-435.252651,-435.243531,-435.242587,-435.287038,33.259,-1694.382231548,-1704.656436405,-1714.732348418,-1572.466645483 -gdb_126972,CCNc1c(non1)C,3.2262,1.03134,0.79444,4.9452,75.7,-0.2306,-0.0196,0.2109,1435.9291,0.146927,-435.23763,-435.228403,-435.227459,-435.27226,32.917,-1684.956418859,-1695.163480253,-1705.239392266,-1563.193317481 -gdb_126973,CCNc1c(non1)N,3.33928,1.03624,0.80097,4.9807,72.39,-0.2249,-0.0124,0.2125,1401.225,0.136536,-451.285875,-451.277007,-451.276063,-451.320021,32.265,-1566.62641922,-1576.169576092,-1585.6524921001,-1450.936977453 -gdb_126974,CCNCc1ncno1,6.00362,0.71916,0.65792,2.2415,74.65,-0.2343,-0.0239,0.2103,1688.6078,0.148319,-435.259566,-435.250731,-435.249786,-435.29467,30.838,-1698.721456283,-1709.174501205,-1719.249785709,-1577.255794171 -gdb_126975,CCNCc1nc[nH]n1,3.76602,0.88432,0.81623,3.3784,77.53,-0.2133,0.0068,0.2201,1472.5097,0.161771,-415.405156,-415.396214,-415.39527,-415.44059,31.852,-1777.809553098,-1789.084007301,-1799.752915319,-1649.813404823 -gdb_126976,CCNCc1ncon1,5.98366,0.71867,0.65078,1.1889,74.53,-0.2266,-0.0235,0.2031,1697.5851,0.148165,-435.257489,-435.24864,-435.247696,-435.292461,30.961,-1697.41812009,-1707.8623798861,-1717.938291899,-1575.86962679 -gdb_126977,CCNCc1nnon1,5.39935,0.70472,0.68198,3.3206,71.78,-0.243,-0.069,0.174,1663.6008,0.135307,-451.260685,-451.251865,-451.250921,-451.295887,30.565,-1550.81946751,-1560.392744814,-1569.875660822,-1435.792675247 -gdb_126978,CCOc1c(cn[nH]1)C,2.57683,1.32712,1.00714,2.788,77.96,-0.2202,0.0313,0.2515,1236.9232,0.159417,-419.225187,-419.215789,-419.214844,-419.260371,33.535,-1825.7524957161,-1836.741433324,-1847.409713833,-1697.959660357 -gdb_126979,CCOc1c(cno1)C,3.10339,1.11126,0.831,2.7091,76.6,-0.2174,0.0125,0.2299,1388.9882,0.146321,-439.085802,-439.076428,-439.075483,-439.121371,32.534,-1750.5580922461,-1760.6735373261,-1770.74882183,-1629.7444119851 -gdb_126980,CCOc1c(nn[nH]1)C,2.64552,1.31819,1.0101,4.765,74.35,-0.2351,0.0066,0.2417,1217.5411,0.147081,-435.262416,-435.253086,-435.252141,-435.298124,32.596,-1700.509856933,-1710.6522849001,-1720.727569404,-1579.423210257 -gdb_126981,CCOc1c(nno1)C,3.25785,1.08952,0.82917,4.243,73.72,-0.2301,-0.0186,0.2115,1373.3259,0.133349,-455.129996,-455.120531,-455.119586,-455.16554,32.491,-1629.6860536481,-1638.855215156,-1648.337503655,-1515.2340596291 -gdb_126982,CCOc1cn[nH]c1C,3.15504,1.06231,0.80678,1.683,79.8,-0.1999,0.0267,0.2266,1430.5916,0.159409,-419.226754,-419.21723,-419.216285,-419.262196,33.61,-1826.7358023191,-1837.645673793,-1848.313954302,-1699.1048642821 -gdb_126983,CCOc1c([nH]nn1)C,3.20755,1.08689,0.82435,3.2562,76.4,-0.2134,0.0034,0.2168,1394.5321,0.147438,-435.270628,-435.261306,-435.260362,-435.305856,32.515,-1705.6629608411,-1715.81040888,-1725.886320893,-1584.275109845 -gdb_126984,CCOc1cnoc1C,3.23217,1.05046,0.8048,3.4404,76.47,-0.2176,-0.0053,0.2123,1418.3839,0.146181,-439.078566,-439.069251,-439.068306,-439.113903,32.53,-1746.0174371221,-1756.169905233,-1766.245189737,-1625.058174773 -gdb_126985,CCOc1c(onn1)C,3.28686,1.07434,0.82217,3.4034,73.31,-0.2291,-0.0327,0.1964,1382.6684,0.133877,-455.126483,-455.117266,-455.116321,-455.16173,31.855,-1627.4816145311,-1636.806398271,-1646.2886867701,-1512.843250339 -gdb_126986,CCOc1c(cn[nH]1)N,3.23085,1.11378,0.85863,2.33,75.42,-0.2011,0.0379,0.2391,1344.7031,0.148611,-435.269389,-435.260044,-435.2591,-435.304676,33.279,-1704.88547719,-1715.018492522,-1725.094404535,-1583.534649225 -gdb_126987,CCOc1c(cno1)N,3.18647,1.10846,0.83317,3.4026,73.11,-0.1998,0.012,0.2118,1360.7051,0.135448,-455.125734,-455.116531,-455.115587,-455.160853,32.281,-1627.0116102901,-1636.345179156,-1645.828095164,-1512.292924946 -gdb_126988,CCOc1c(nn[nH]1)N,2.72755,1.32765,1.01448,4.9949,71.3,-0.203,0.0077,0.2107,1187.4715,0.136529,-451.307159,-451.298208,-451.297263,-451.341553,32.309,-1579.9823207761,-1589.473394401,-1598.9556829,-1464.4485012411 -gdb_126989,CCOc1c(nno1)N,3.33722,1.08639,0.83179,3.095,70.21,-0.231,-0.0192,0.2118,1348.0385,0.122168,-471.172258,-471.162885,-471.161941,-471.207258,32.414,-1507.601667662,-1515.9393797451,-1524.8292997481,-1399.1856827141 -gdb_126990,CCOc1cn[nH]c1N,3.24664,1.06029,0.80993,2.3846,75.79,-0.1928,0.0332,0.2261,1401.8832,0.148599,-435.27071,-435.261363,-435.260419,-435.305666,33.274,-1705.7144165791,-1715.8461768931,-1725.922088906,-1584.1558831351 -gdb_126991,CCOc1c([nH]nn1)N,3.30111,1.0842,0.82709,3.5349,72.48,-0.2051,0.0089,0.214,1366.0784,0.136598,-451.313544,-451.304389,-451.303445,-451.348392,32.204,-1583.988965741,-1593.35202753,-1602.834943538,-1468.7400352921 -gdb_126992,CCOc1cnoc1N,3.29327,1.06166,0.83988,3.5772,72.43,-0.2076,0.01,0.2176,1360.2726,0.135298,-455.126118,-455.117087,-455.116143,-455.160904,32.355,-1627.2525737461,-1636.6940741601,-1646.1769901681,-1512.324927905 -gdb_126993,CCOc1c(onn1)N,3.39936,1.07453,0.82552,4.2552,70.45,-0.2029,-0.0174,0.1855,1352.0168,0.122776,-471.173823,-471.164761,-471.163817,-471.208905,32.086,-1508.5837192471,-1517.116586629,-1526.006506632,-1400.219190037 -gdb_126994,CCOc1c(cn[nH]1)O,2.7675,1.331,1.00346,3.7135,70.77,-0.2077,0.0265,0.2342,1188.6174,0.136058,-455.144353,-455.135427,-455.134482,-455.17873,32.336,-1638.6952003611,-1648.2025892201,-1657.684877719,-1523.510903339 -gdb_126995,CCOc1c(nno1)O,3.44861,1.08146,0.83188,2.988,66.79,-0.2165,-0.0253,0.1912,1327.8468,0.110275,-491.046851,-491.037996,-491.037052,-491.081342,30.904,-1441.1785849941,-1448.952793995,-1457.2497179931,-1339.180762098 -gdb_126996,CCOc1cn[nH]c1O,3.2815,1.06541,0.83344,2.4997,71.3,-0.2041,0.0369,0.241,1362.0047,0.136009,-455.147705,-455.138655,-455.137711,-455.18301,32.279,-1640.798610529,-1650.2281882721,-1659.7111042801,-1526.196641859 -gdb_126997,CCOc1c([nH]nn1)O,3.37306,1.0801,0.82658,3.1565,68.42,-0.2056,0.0107,0.2162,1346.4192,0.124014,-471.189321,-471.180451,-471.179507,-471.223852,31.383,-1518.3088537291,-1526.9622028391,-1535.8521228421,-1409.59856706 -gdb_126998,CCOc1cc(n[nH]1)C,5.05613,0.82743,0.72068,3.0785,79.77,-0.2096,0.0464,0.256,1594.7591,0.159213,-419.233989,-419.224515,-419.223571,-419.268927,33.861,-1831.2758299341,-1842.217076858,-1852.885984876,-1703.328627361 -gdb_126999,CCOc1cc(no1)C,6.72398,0.80241,0.72663,2.2122,77.33,-0.2229,0.0176,0.2405,1580.2363,0.146256,-439.090599,-439.081385,-439.080441,-439.125414,32.654,-1753.5682529191,-1763.7840994391,-1773.860011452,-1632.2814308721 -gdb_127000,CCOc1cc(n[nH]1)N,3.7598,0.98458,0.83155,2.8998,75.35,-0.1919,0.0556,0.2475,1395.7885,0.148692,-435.280832,-435.271692,-435.270748,-435.315042,33.631,-1712.066062677,-1722.3277173541,-1732.403629367,-1590.039407519 -gdb_127001,CCOc1cc(no1)N,6.81421,0.80945,0.73078,2.1384,73.71,-0.2163,0.0291,0.2454,1533.9762,0.135734,-455.140278,-455.131377,-455.130433,-455.174545,32.31,-1636.1381011861,-1645.6611777701,-1655.144093778,-1520.8847781741 -gdb_127002,CCOc1cc(n[nH]1)O,5.25333,0.83188,0.7247,2.6549,71.81,-0.2061,0.0491,0.2553,1524.2608,0.136157,-455.163336,-455.154364,-455.15342,-455.197574,32.461,-1650.6072037081,-1660.085727153,-1669.568643161,-1535.335682935 -gdb_127003,CCOc1cc(no1)O,6.91283,0.80883,0.73074,1.8908,69.45,-0.2266,0.0213,0.2479,1505.8713,0.123494,-475.019164,-475.01061,-475.009666,-475.053183,30.861,-1572.4089146551,-1581.2611841181,-1590.151104121,-1463.7375335441 -gdb_127004,CCOc1ccnn1C,2.97823,1.22735,0.94631,3.1311,78.82,-0.2088,0.0419,0.2506,1281.7241,0.159644,-419.224079,-419.214777,-419.213833,-419.25936,32.923,-1825.0572157441,-1836.1063942161,-1846.775302234,-1697.3252487581 -gdb_127005,CCOc1cnn(c1)C,6.40636,0.78707,0.7104,1.145,80.99,-0.2031,0.0253,0.2284,1616.4916,0.159304,-419.218909,-419.209491,-419.208547,-419.254455,33.027,-1821.812994214,-1832.7893816421,-1843.45828966,-1694.2473171131 -gdb_127006,CCOc1cn(nn1)C,6.83831,0.80515,0.73024,2.8987,77.25,-0.218,0.0035,0.2215,1568.5914,0.147467,-435.264027,-435.254877,-435.253932,-435.298846,32.041,-1701.520773932,-1711.7761535191,-1721.851438023,-1579.8762717551 -gdb_127007,CCOc1cncnn1,5.24348,0.97312,0.82929,2.4838,74.9,-0.2366,-0.0676,0.169,1353.216,0.125057,-434.079192,-434.071206,-434.070262,-434.112427,28.72,-1585.877767831,-1595.0864624061,-1603.976382409,-1476.6102531701 -gdb_127008,CCOc1cnncn1,5.39299,0.95586,0.82027,4.257,74.62,-0.2378,-0.0565,0.1813,1362.2618,0.125264,-434.08466,-434.076682,-434.075738,-434.11795,28.614,-1589.308987043,-1598.52270169,-1607.412621693,-1480.075985377 -gdb_127009,CCOc1cnnn1C,3.01216,1.22652,0.94511,5.0183,74.88,-0.2261,0.0175,0.2437,1264.6202,0.147583,-435.259932,-435.250796,-435.249852,-435.29487,31.985,-1698.951124577,-1709.21528929,-1719.291201303,-1577.381295971 -gdb_127010,CCOc1cnnnn1,5.41493,0.96417,0.8269,5.3541,71.13,-0.2562,-0.082,0.1743,1337.2753,0.111615,-450.076847,-450.068786,-450.067842,-450.110268,28.512,-1435.802087882,-1444.0745390291,-1452.371463027,-1333.0286638621 -gdb_127011,CCOc1c[nH]nc1C,3.18958,1.06215,0.80888,2.9535,79.24,-0.2041,0.033,0.2371,1427.0405,0.159152,-419.227857,-419.218356,-419.217412,-419.262843,33.915,-1827.427944746,-1838.3522489271,-1849.0211569451,-1699.5108626051 -gdb_127012,CCOc1c[nH]nc1N,3.30902,1.06213,0.81306,2.7497,75.75,-0.1846,0.0401,0.2247,1396.5704,0.148255,-435.2749,-435.265486,-435.264542,-435.309493,33.932,-1708.343679289,-1718.4333965,-1728.509308513,-1586.5573600781 -gdb_127013,CCOc1c[nH]nc1O,3.36651,1.05516,0.81155,2.8209,71.83,-0.1974,0.0333,0.2307,1382.4805,0.135918,-455.152183,-455.143109,-455.142165,-455.186459,32.656,-1643.608595831,-1653.023113358,-1662.506029366,-1528.3609204001 -gdb_127014,CCOc1conc1C,3.19538,1.05974,0.80787,3.801,75.19,-0.2273,0.0012,0.2285,1412.5431,0.146332,-439.079304,-439.070146,-439.069201,-439.113919,32.573,-1746.4805387641,-1756.731525788,-1766.806810292,-1625.0682149171 -gdb_127015,CCOc1conc1N,3.32108,1.0614,0.81322,4.0601,71.75,-0.2174,0.0125,0.2299,1380.1866,0.13575,-455.127887,-455.119016,-455.118072,-455.161961,32.327,-1628.3626371671,-1637.904539021,-1647.387455029,-1512.9882049181 -gdb_127016,CCOc1conc1O,3.37815,1.05381,0.81144,2.7136,67.99,-0.2283,0.0037,0.232,1367.0844,0.123492,-475.003513,-474.995,-474.994056,-475.037299,30.856,-1562.5877712961,-1571.465768628,-1580.355688631,-1453.770180588 -gdb_127017,CCOc1nc(no1)C,6.64638,0.83461,0.75196,1.9629,72.38,-0.2546,0.0058,0.2603,1520.9468,0.135029,-455.160048,-455.151096,-455.150151,-455.194514,31.328,-1648.5439541161,-1658.0350277411,-1667.51731624,-1533.4155053951 -gdb_127018,CCOc1[nH]nc(n1)N,4.87209,0.89267,0.76223,2.1455,71.57,-0.2004,0.0471,0.2475,1472.3987,0.13739,-451.357211,-451.348225,-451.347281,-451.391513,32.356,-1611.3904012441,-1620.8595120541,-1630.3424280621,-1495.798850881 -gdb_127019,CCOc1nc(no1)N,6.71598,0.84449,0.75776,1.5468,68.79,-0.2297,0.019,0.2487,1473.3695,0.124551,-471.212514,-471.203881,-471.202936,-471.246421,31.019,-1532.862669966,-1541.664738709,-1550.554031203,-1423.760817681 -gdb_127020,CCOc1nc(no1)O,6.76612,0.84351,0.75714,3.3407,64.46,-0.2497,0.0082,0.2579,1447.5327,0.112257,-491.087936,-491.079603,-491.078659,-491.121691,29.563,-1466.9597922591,-1475.061560958,-1483.358484956,-1364.500122739 -gdb_127021,CCOc1nccnn1,5.18446,0.99968,0.84693,0.6993,75.16,-0.2352,-0.0689,0.1662,1334.9069,0.1251,-434.082248,-434.074305,-434.073361,-434.115414,28.619,-1587.795435335,-1597.031112797,-1605.9210328,-1478.484622553 -gdb_127022,CCOc1ncnn1C,3.40123,1.11684,0.85428,2.9301,74.95,-0.2299,0.0293,0.2592,1352.1299,0.148375,-435.296425,-435.287201,-435.286257,-435.331756,31.673,-1721.850810514,-1732.059754435,-1742.135666448,-1600.527592945 -gdb_127023,CCOc1ncnnn1,5.39637,0.99465,0.84876,2.8936,70.6,-0.2519,-0.0862,0.1657,1312.5299,0.112718,-450.110337,-450.102398,-450.101453,-450.143633,27.971,-1456.8173642921,-1465.166371537,-1473.462668026,-1353.9655016471 -gdb_127024,CCOc1ccn(n1)C,4.39812,0.90757,0.7631,1.8203,80.6,-0.207,0.0321,0.2391,1517.9618,0.159361,-419.229432,-419.220063,-419.219119,-419.264721,33.049,-1828.416271421,-1839.42340679,-1850.092314808,-1700.6893245071 -gdb_127025,CCOc1ncn(n1)C,6.3692,0.83562,0.7491,2.464,76.43,-0.2228,0.0149,0.2377,1536.6427,0.148309,-435.293885,-435.284816,-435.283872,-435.328583,31.644,-1720.256937654,-1730.56314547,-1740.639057483,-1598.5365068881 -gdb_127026,CCOc1cnn(n1)C,4.71484,0.89669,0.76424,1.5227,76.75,-0.2221,0.0062,0.2283,1499.5522,0.147915,-435.271518,-435.262324,-435.261379,-435.306823,31.787,-1706.221443851,-1716.449213042,-1726.524497546,-1584.8819110481 -gdb_127027,CCOc1nnn(n1)C,6.73282,0.83769,0.7556,0.9855,72.96,-0.2468,-0.0184,0.2285,1510.019,0.136139,-451.31405,-451.305135,-451.304191,-451.348632,30.71,-1584.306485295,-1593.8201492441,-1603.3030652521,-1468.890637452 -gdb_127028,CCOC1=NNC(=N)N1,6.32748,0.83185,0.74277,2.816,73.23,-0.1925,0.051,0.2435,1507.4713,0.136815,-451.337928,-451.329027,-451.328083,-451.37207,32.342,-1599.290145197,-1608.812594272,-1618.29551028,-1483.5981933941 -gdb_127029,CCOc1[nH]c(=O)[nH]n1,6.51334,0.82619,0.73998,3.9205,67.74,-0.2122,0.0495,0.2617,1485.0308,0.12476,-471.249088,-471.240215,-471.239271,-471.283486,31.228,-1555.813184132,-1564.464650715,-1573.354570718,-1447.019438766 -gdb_127030,CCOc1cc([nH]n1)C,6.50747,0.7898,0.71373,1.9974,80.37,-0.2091,0.0331,0.2422,1617.3224,0.159064,-419.237527,-419.227874,-419.22693,-419.273626,33.92,-1833.495956776,-1844.324879589,-1854.993787607,-1706.277292152 -gdb_127031,CCOc1nc([nH]n1)C,6.39828,0.82388,0.73999,2.8957,75.82,-0.2253,0.022,0.2472,1554.4515,0.147945,-435.304448,-435.295145,-435.294201,-435.33993,32.398,-1726.885315221,-1737.044685931,-1747.120597944,-1605.6568515111 -gdb_127032,CCOc1cc([nH]n1)N,6.61298,0.79485,0.71684,2.5742,76.69,-0.1993,0.046,0.2453,1572.5579,0.148313,-435.283124,-435.273767,-435.272822,-435.317588,33.813,-1713.504313305,-1723.629798529,-1733.705083033,-1591.6370454331 -gdb_127033,CCOc1nc([nH]n1)N,6.4763,0.8316,0.74453,3.1872,72.07,-0.2104,0.0393,0.2497,1508.6523,0.137285,-451.354658,-451.345685,-451.344741,-451.388679,32.345,-1609.788370767,-1619.265639194,-1628.748555202,-1494.0204903751 -gdb_127034,CCOc1c(c[nH]n1)C,3.08514,1.10416,0.82566,1.4247,79.28,-0.2075,0.0364,0.244,1408.7459,0.159289,-419.234918,-419.225368,-419.224423,-419.270014,33.896,-1831.858785795,-1842.752342035,-1853.420622544,-1704.010729644 -gdb_127035,CCOc1c(c[nH]n1)N,3.17853,1.10681,0.83064,1.4893,75.89,-0.1845,0.0378,0.2222,1376.2876,0.148259,-435.27683,-435.267291,-435.266347,-435.311728,33.91,-1709.554771659,-1719.566050245,-1729.641962258,-1587.9598426931 -gdb_127036,CCOc1c(c[nH]n1)O,3.23171,1.10235,0.8305,0.8434,71.76,-0.1972,0.0343,0.2315,1356.9773,0.135868,-455.154182,-455.144985,-455.144041,-455.188699,32.851,-1644.862986322,-1654.200320242,-1663.68323625,-1529.76654056 -gdb_127037,CCOc1c(n[nH]n1)C,3.24155,1.08685,0.82651,1.1311,75.29,-0.2222,0.0095,0.2317,1390.6321,0.147697,-435.278245,-435.268857,-435.267913,-435.313423,32.7,-1710.442696894,-1720.548729339,-1730.624641352,-1589.023470448 -gdb_127038,CCOc1c(n[nH]n1)N,3.36105,1.0873,0.8309,1.3762,72.05,-0.1975,0.0154,0.2129,1359.5269,0.136671,-451.324369,-451.315019,-451.314075,-451.359134,32.789,-1590.781750666,-1600.0224482,-1609.505364208,-1475.48073697 -gdb_127039,CCOc1c(n[nH]n1)O,3.42587,1.07937,0.82928,0.9747,68.16,-0.2116,0.0086,0.2202,1345.1335,0.124201,-471.20028,-471.191199,-471.190255,-471.234919,31.577,-1525.18572486,-1533.706669571,-1542.596589574,-1416.5432091631 -gdb_127040,CCOC1=NOC(=N)O1,6.50562,0.85571,0.76349,3.7404,66.04,-0.2451,0.0219,0.267,1445.8059,0.111621,-491.069334,-491.061042,-491.060098,-491.103113,29.397,-1455.2868698411,-1463.414366409,-1471.711290407,-1352.8422605371 -gdb_127041,CCOc1[nH]c(=O)on1,6.65646,0.82997,0.74485,5.7686,64.4,-0.2472,0.0237,0.2709,1462.7031,0.112213,-491.105562,-491.097183,-491.096239,-491.139401,29.692,-1478.0202658931,-1486.093169178,-1494.3900931761,-1375.6133071291 -gdb_127042,CCOc1noc(=O)o1,6.61748,0.85201,0.76205,5.1896,60.88,-0.271,0.0122,0.2832,1423.5425,0.099757,-510.976747,-510.968673,-510.967728,-511.010388,28.184,-1409.4586325531,-1416.8343733391,-1424.5376738231,-1313.66499114 -gdb_127043,CCOc1cc(on1)C,6.70282,0.79298,0.71863,1.7842,76.88,-0.2413,0.0062,0.2475,1593.2786,0.146405,-439.092188,-439.08301,-439.082066,-439.126877,32.515,-1754.5653647201,-1764.8038015641,-1774.879713577,-1633.199476539 -gdb_127044,CCOc1nc(on1)C,6.61329,0.8244,0.74323,0.325,72.16,-0.255,-0.0093,0.2457,1534.1267,0.13498,-455.160181,-455.151138,-455.150194,-455.195123,31.269,-1648.6274128131,-1658.0613831191,-1667.5442991271,-1533.797658376 -gdb_127045,CCOc1cc(on1)N,6.82663,0.79995,0.72298,2.4544,73.53,-0.2139,0.0286,0.2425,1545.9444,0.135676,-455.142297,-455.133413,-455.132468,-455.176275,32.432,-1637.405041857,-1646.938786094,-1656.421074593,-1521.970368744 -gdb_127046,CCOc1nc(on1)N,6.72756,0.83414,0.7494,1.6821,68.68,-0.2341,0.0199,0.254,1485.2332,0.124545,-471.21526,-471.206646,-471.205702,-471.249,31.106,-1534.5858096801,-1543.399801094,-1552.289721097,-1425.3791633921 -gdb_127047,CCOc1c(con1)C,3.09593,1.10134,0.82487,2.162,75.32,-0.2444,0.0069,0.2513,1394.0147,0.146648,-439.087113,-439.077959,-439.077015,-439.121763,32.427,-1751.380756545,-1761.6342536051,-1771.7101656181,-1629.9903955131 -gdb_127048,CCOc1c(con1)N,3.19627,1.10623,0.8312,2.9185,72.11,-0.2087,0.0112,0.2199,1359.7181,0.135779,-455.129152,-455.120175,-455.119231,-455.163394,32.328,-1629.156436052,-1638.631821952,-1648.11473796,-1513.887425315 -gdb_127049,CCOc1c(non1)C,3.23684,1.08456,0.8249,3.8605,71.64,-0.2597,-0.0269,0.2329,1377.4539,0.134409,-455.113826,-455.104799,-455.103855,-455.148406,31.629,-1619.5392331181,-1628.9832435681,-1638.4661595761,-1504.4823204231 -gdb_127050,CCOc1c(non1)N,3.36185,1.08754,0.8309,4.5128,68.41,-0.2341,-0.016,0.218,1344.0581,0.12376,-471.161707,-471.152969,-471.152025,-471.195687,31.464,-1500.980820203,-1509.717000501,-1518.606920504,-1391.9247760751 -gdb_127051,CCOCc1ccn[nH]1,5.33389,0.7714,0.68681,3.6165,79.02,-0.2303,0.0284,0.2587,1641.4896,0.160342,-419.222809,-419.213731,-419.212787,-419.258243,32.041,-1824.2602793141,-1835.4500198021,-1846.11892782,-1696.6243212051 -gdb_127052,CCOCc1ccno1,5.93028,0.7333,0.6607,3.3368,75.44,-0.2513,-0.0069,0.2444,1672.7904,0.146776,-439.073007,-439.063991,-439.063046,-439.108745,31.238,-1742.5291145911,-1752.869207893,-1762.944492397,-1621.8214833511 -gdb_127053,CCOCc1cnn[nH]1,5.83468,0.73287,0.65915,5.6725,75.12,-0.2496,0.002,0.2515,1669.4883,0.147853,-435.255438,-435.246377,-435.245432,-435.291653,31.238,-1696.1310991311,-1706.4423270191,-1716.517611523,-1575.3625995181 -gdb_127054,CCOCc1cnno1,5.9272,0.73765,0.6642,4.7483,72.07,-0.2677,-0.0351,0.2326,1642.623,0.134172,-455.11494,-455.10595,-455.105006,-455.150352,30.893,-1620.2382781441,-1629.705506427,-1639.188422435,-1505.7034529371 -gdb_127055,CCOCc1c[nH]nc1,5.62812,0.73078,0.65474,2.1152,78.42,-0.2311,0.0291,0.2602,1698.1915,0.160141,-419.219646,-419.210467,-419.209523,-419.255793,32.202,-1822.2754683471,-1833.401830426,-1844.070738444,-1695.086924155 -gdb_127056,CCOCc1c[nH]nn1,5.79631,0.74042,0.66475,3.6674,74.76,-0.2477,0.0034,0.2511,1659.3462,0.147936,-435.258452,-435.249437,-435.248493,-435.294253,31.255,-1698.022411257,-1708.3625045591,-1718.438416572,-1576.9941229181 -gdb_127057,CCOCc1cnoc1,5.64012,0.72934,0.65375,3.9993,74.66,-0.2526,-0.0067,0.2459,1681.8279,0.146991,-439.06958,-439.060612,-439.059668,-439.105081,31.135,-1740.378641248,-1750.748854982,-1760.824766995,-1619.522290375 -gdb_127058,CCOCc1conn1,5.75907,0.7391,0.6632,4.1298,71.25,-0.2653,-0.0361,0.2292,1643.9476,0.13442,-455.113235,-455.104313,-455.103369,-455.148669,30.672,-1619.1683752991,-1628.6782741941,-1638.161190202,-1504.64735529 -gdb_127059,CCOCc1[nH]ncn1,5.55812,0.78266,0.69502,3.8068,74.21,-0.2537,0.0176,0.2714,1602.6724,0.148898,-435.287576,-435.278645,-435.277701,-435.323133,30.832,-1716.297983373,-1726.690787431,-1736.766699444,-1595.1165828381 -gdb_127060,CCOCc1ncno1,5.50998,0.76337,0.70845,2.6126,71.4,-0.2723,-0.0294,0.2429,1595.0837,0.135465,-455.135341,-455.126551,-455.125607,-455.17079,29.98,-1633.040089253,-1642.6328193361,-1652.1157353441,-1518.5284818791 -gdb_127061,CCOCc1cc[nH]n1,5.47055,0.73464,0.67387,1.3954,79.07,-0.2399,0.0253,0.2652,1682.5105,0.160055,-419.22169,-419.212586,-419.211642,-419.257165,32.284,-1823.5580967431,-1834.731521997,-1845.400430015,-1695.9478665031 -gdb_127062,CCOCc1nc[nH]n1,5.31827,0.73879,0.71019,2.1507,75.04,-0.249,0.0075,0.2564,1631.8376,0.14867,-435.282666,-435.27376,-435.272816,-435.318022,30.945,-1713.216914183,-1723.625405966,-1733.701317979,-1591.909384339 -gdb_127063,CCOCc1cn[nH]n1,5.66577,0.74392,0.67118,1.3143,74.58,-0.254,-0.0015,0.2526,1652.2272,0.14862,-435.263289,-435.254317,-435.253373,-435.29917,30.989,-1701.05767229,-1711.424748479,-1721.500660492,-1580.0795846711 -gdb_127064,CCOCc1ccon1,5.54005,0.73402,0.67231,2.7142,75.05,-0.2604,-0.0086,0.2518,1662.4721,0.146964,-439.072031,-439.063123,-439.062179,-439.107305,31.207,-1741.916665807,-1752.324530081,-1762.400442094,-1620.9178703911 -gdb_127065,CCOCc1ncon1,4.31918,0.87379,0.78647,2.0616,70.39,-0.262,-0.0305,0.2315,1455.4508,0.135834,-455.134335,-455.125698,-455.124754,-455.169268,29.984,-1632.4088151991,-1642.0975541591,-1651.5804701671,-1517.5734131811 -gdb_127066,CCOCc1cnon1,5.56299,0.74199,0.67288,4.3164,71.1,-0.2748,-0.043,0.2318,1634.1264,0.134819,-455.09621,-455.087381,-455.086437,-455.131693,30.317,-1608.485034574,-1618.0532918061,-1627.536207814,-1493.994762506 -gdb_127067,CCOCc1nnon1,4.2155,0.87944,0.79738,2.3907,67.35,-0.2775,-0.0759,0.2016,1429.1812,0.122701,-471.137508,-471.128867,-471.127923,-471.172591,29.661,-1485.7957299121,-1494.592778583,-1503.482698586,-1377.4318282111 -gdb_127068,Cc1cn[nH]c1N(C)C,2.47088,1.4836,1.00975,3.2359,83.1,-0.1931,0.0393,0.2324,1223.193,0.171599,-399.340036,-399.330515,-399.329571,-399.374405,34.758,-1885.550338362,-1897.3506451071,-1908.61254913,-1750.5085190351 -gdb_127069,Cc1cnoc1N(C)C,2.46967,1.54812,0.99182,3.8129,80.81,-0.1976,0.015,0.2126,1208.4702,0.158741,-419.198253,-419.188852,-419.187908,-419.232815,33.689,-1808.8511683101,-1819.8382233911,-1830.507131409,-1680.6680223531 -gdb_127070,Cc1c([nH]nn1)N(C)C,2.55404,1.48945,0.99941,5.4652,79.7,-0.2025,0.019,0.2216,1204.9719,0.159513,-415.37889,-415.36955,-415.368606,-415.413166,33.791,-1761.3274017041,-1772.3521073251,-1783.021015343,-1632.604598007 -gdb_127071,Cc1c(onn1)N(C)C,2.55716,1.5364,0.98341,5.2797,77.88,-0.2081,-0.0088,0.1993,1192.1862,0.146051,-435.244417,-435.23494,-435.233996,-435.279094,33.436,-1689.215322442,-1699.265506586,-1709.341418599,-1567.481713987 -gdb_127072,Cc1c(cn[nH]1)N(C)C,2.52242,1.32817,1.05987,2.0131,82.23,-0.2113,0.0265,0.2378,1232.529,0.171339,-399.339268,-399.32965,-399.328706,-399.375355,34.647,-1885.06841145,-1896.8078498221,-1908.069753845,-1751.1046525851 -gdb_127073,Cc1c(nn[nH]1)N(C)C,2.54241,1.4825,1.02087,4.0968,79.42,-0.1969,0.0078,0.2048,1198.8378,0.159522,-415.381303,-415.371927,-415.370982,-415.415824,33.674,-1762.841580921,-1773.8436962181,-1784.511976727,-1634.272516929 -gdb_127074,Cc1c(cno1)N(C)C,2.56337,1.31769,1.06093,3.1736,78.7,-0.2257,-0.0049,0.2208,1217.8784,0.158087,-419.192462,-419.183042,-419.182097,-419.227693,33.657,-1805.217263691,-1816.1923961011,-1826.86067661,-1677.453921255 -gdb_127075,Cc1c(nno1)N(C)C,2.5729,1.3549,1.08782,3.5895,75.56,-0.235,-0.0312,0.2038,1184.3535,0.145503,-435.240327,-435.230899,-435.229955,-435.2752,33.367,-1686.648810632,-1696.7297427171,-1706.80565473,-1565.038193941 -gdb_127076,CN(C)c1c(cn[nH]1)N,2.52303,1.51245,1.00952,2.6542,79.93,-0.1772,0.0426,0.2198,1192.4868,0.160862,-415.38381,-415.374448,-415.373504,-415.418022,34.477,-1764.414745984,-1775.425646407,-1786.094554425,-1635.651781711 -gdb_127077,CN(C)c1c(cno1)N,2.50916,1.56471,0.98838,3.3458,77.79,-0.1928,0.0189,0.2117,1183.8986,0.147833,-435.242338,-435.233056,-435.232112,-435.276475,33.437,-1687.910731231,-1698.08327963,-1708.159191643,-1565.838267916 -gdb_127078,CN(C)c1c(nn[nH]1)N,2.61428,1.50618,1.00775,4.5956,76.55,-0.1895,0.0193,0.2087,1172.7183,0.148953,-431.42659,-431.417509,-431.416565,-431.460354,33.321,-1642.65540966,-1652.953459859,-1663.029371872,-1519.988695322 -gdb_127079,CN(C)c1c(nno1)N,2.60804,1.5399,0.9885,4.2853,74.92,-0.2058,-0.0078,0.198,1165.301,0.135001,-451.292317,-451.282921,-451.281976,-451.326648,33.27,-1570.668832198,-1579.880664318,-1589.362952817,-1455.095479596 -gdb_127080,CN(C)c1cn[nH]c1N,2.59949,1.33239,1.06836,2.6886,78.78,-0.1995,0.0386,0.2382,1200.8575,0.16071,-415.385876,-415.376567,-415.375622,-415.420219,34.312,-1765.711179578,-1776.7553379781,-1787.423618487,-1637.030418984 -gdb_127081,CN(C)c1c([nH]nn1)N,2.61333,1.37302,1.09676,4.329,75.42,-0.2117,0.0139,0.2256,1165.6502,0.148583,-431.426744,-431.417574,-431.41663,-431.461029,33.392,-1642.752046046,-1652.994247944,-1663.070159957,-1520.412263897 -gdb_127082,CN(C)c1cnoc1N,2.65191,1.32451,1.06436,3.7143,75.67,-0.2076,0.0134,0.221,1187.5017,0.147445,-435.243202,-435.234096,-435.233152,-435.277414,33.415,-1688.452899007,-1698.7358889901,-1708.811801003,-1566.427498867 -gdb_127083,CN(C)C1=C(N)ON=N1,2.03577,1.47413,1.03177,4.8569,76.75,-0.2233,-0.0566,0.1666,1199.0282,0.133223,-451.315147,-451.304876,-451.303932,-451.350946,35.65,-1584.994862668,-1593.657624413,-1603.140540421,-1470.342693278 -gdb_127084,CN(C)c1c(cn[nH]1)O,2.57273,1.36381,1.08707,3.9483,75.08,-0.207,0.0242,0.2312,1171.5445,0.148202,-435.261138,-435.252049,-435.251105,-435.295253,33.292,-1699.7079004311,-1710.001558067,-1720.07747008,-1577.621631918 -gdb_127085,CN(C)c1c(nn[nH]1)O,2.68916,1.39499,1.11152,3.2424,71.17,-0.2196,0.0021,0.2217,1129.7994,0.136306,-451.30493,-451.295983,-451.295039,-451.340095,32.122,-1578.5836032151,-1588.077186876,-1597.560102884,-1463.533593119 -gdb_127086,CN(C)c1c(nno1)O,2.66179,1.55231,0.99842,4.0996,71.5,-0.196,-0.0158,0.1802,1137.6194,0.122502,-471.16713,-471.157938,-471.156993,-471.201379,32.279,-1504.38380151,-1512.835092722,-1521.7243852161,-1395.496557303 -gdb_127087,CN(C)c1cn[nH]c1O,2.64762,1.3304,1.07575,2.2672,74.46,-0.2114,0.0394,0.2508,1178.3033,0.148526,-435.265299,-435.256378,-435.255434,-435.299113,32.931,-1702.3189653801,-1712.718044528,-1722.793956541,-1580.043816658 -gdb_127088,CN(C)c1c([nH]nn1)O,2.65347,1.3688,1.10266,3.3819,71.13,-0.2278,0.0107,0.2385,1144.6527,0.136305,-451.304466,-451.29566,-451.294715,-451.338289,32.058,-1578.292439039,-1587.874501469,-1597.356789968,-1462.400311865 -gdb_127089,Cc1cc([nH]n1)N(C)C,3.97991,1.04233,0.84418,3.4492,84.44,-0.1875,0.0495,0.237,1403.1012,0.171052,-399.34639,-399.336518,-399.335574,-399.38151,35.348,-1889.537530548,-1901.1175816341,-1912.379485657,-1754.96697048 -gdb_127090,Cc1cc(on1)N(C)C,4.07555,1.05247,0.85339,3.7108,81.86,-0.199,0.0231,0.222,1379.3975,0.158227,-419.207444,-419.19782,-419.196876,-419.242172,34.149,-1814.6186035291,-1825.465724103,-1836.134632121,-1686.539624066 -gdb_127091,CN(C)c1cc(n[nH]1)N,4.03511,1.05175,0.84873,3.3203,80.73,-0.1797,0.0565,0.2362,1361.4851,0.160259,-415.395039,-415.385295,-415.38435,-415.42979,35.228,-1771.461044545,-1782.23223653,-1792.900517039,-1643.0363076231 -gdb_127092,CN(C)c1cc(no1)N,4.11733,1.06452,0.85917,3.7132,78.17,-0.1949,0.0333,0.2282,1336.581,0.147729,-435.256763,-435.247462,-435.246518,-435.290916,33.773,-1696.962548556,-1707.123174284,-1717.199086297,-1574.900125385 -gdb_127093,CN(C)c1cc(n[nH]1)O,4.077,1.05209,0.84951,3.5215,76.31,-0.1882,0.0511,0.2393,1334.4758,0.147956,-435.275933,-435.266495,-435.265551,-435.310421,33.969,-1708.9918960861,-1719.0665530811,-1729.142465094,-1587.1396884301 -gdb_127094,CN(C)c1cc(no1)O,4.15918,1.06451,0.85991,3.0508,73.92,-0.2019,0.0268,0.2288,1310.2264,0.135512,-455.13615,-455.127179,-455.126235,-455.170093,32.362,-1633.547744034,-1643.0268949881,-1652.509810996,-1518.0911081061 -gdb_127095,Cn1c(ccn1)N(C)C,2.66504,1.44503,1.06493,2.9513,82.9,-0.2057,0.0326,0.2384,1190.6485,0.171782,-399.336542,-399.327225,-399.326281,-399.37065,33.976,-1883.357821916,-1895.2861404971,-1906.54804452,-1748.1522227401 -gdb_127096,Cn1cc(cn1)N(C)C,3.95,1.05197,0.85148,2.3535,84.97,-0.1802,0.0306,0.2107,1390.4618,0.171259,-399.333808,-399.324121,-399.323177,-399.369349,34.346,-1881.64221231,-1893.338352561,-1904.600256584,-1747.335833531 -gdb_127097,Cn1cc(nn1)N(C)C,4.1251,1.06926,0.86867,3.968,81.48,-0.1907,0.0096,0.2004,1355.9105,0.159324,-415.378427,-415.368933,-415.367989,-415.413102,33.488,-1761.036865037,-1771.9649342721,-1782.63384229,-1632.564437431 -gdb_127098,CN(C)c1cncnn1,3.67295,1.30349,0.97477,4.1169,80.77,-0.2212,-0.0572,0.164,1182.09,0.136931,-414.191618,-414.183034,-414.182089,-414.225513,30.26,-1644.15515617,-1653.8771531071,-1663.359441606,-1528.564233316 -gdb_127099,CN(C)c1cnncn1,3.74436,1.2751,0.96286,5.4771,80.5,-0.2234,-0.0452,0.1782,1191.2652,0.137139,-414.199251,-414.190579,-414.189635,-414.23382,30.199,-1648.944932367,-1658.611708512,-1668.09462452,-1533.776950579 -gdb_127100,Cn1c(cnn1)N(C)C,2.68108,1.4591,1.05526,5.2068,78.86,-0.2164,0.0117,0.2281,1173.8811,0.159789,-415.37313,-415.363945,-415.363001,-415.407108,33.068,-1757.712949864,-1768.83491938,-1779.503827398,-1628.803148485 -gdb_127101,CN(C)c1cnnnn1,3.76916,1.28608,0.97086,7.1549,77.02,-0.2382,-0.0683,0.1699,1167.7587,0.123502,-430.19307,-430.184299,-430.183355,-430.227751,30.068,-1496.462127894,-1505.177600395,-1514.067520398,-1387.741801081 -gdb_127102,Cc1c(c[nH]n1)N(C)C,2.55061,1.43623,1.00296,2.2879,82.68,-0.1906,0.0326,0.2233,1228.4821,0.171413,-399.340137,-399.330694,-399.32975,-399.374288,34.871,-1885.613716771,-1897.462969218,-1908.724873241,-1750.435100482 -gdb_127103,CN(C)c1c[nH]nc1N,2.62974,1.44426,1.01845,1.8761,79.2,-0.1823,0.0391,0.2214,1193.1573,0.160876,-415.390227,-415.38103,-415.380086,-415.423851,34.544,-1768.441471237,-1779.555910645,-1790.224818663,-1639.309531672 -gdb_127104,CN(C)c1c[nH]nc1O,2.67195,1.33311,1.08204,4.0221,74.37,-0.2155,0.0255,0.2411,1173.6211,0.148417,-435.266035,-435.25707,-435.256126,-435.300308,33.051,-1702.780812004,-1713.152280756,-1723.228192769,-1580.793689913 -gdb_127105,Cc1c(con1)N(C)C,2.55069,1.44149,0.99386,3.666,78.63,-0.2084,0.0019,0.2103,1216.8275,0.158572,-419.191966,-419.182784,-419.18184,-419.225964,33.624,-1804.906019227,-1816.0304987791,-1826.699406797,-1676.368958194 -gdb_127106,CN(C)c1conc1N,2.63555,1.44363,1.01552,3.6174,75.14,-0.2073,0.0109,0.2181,1179.2321,0.148261,-435.243132,-435.234333,-435.233389,-435.276481,33.042,-1688.408973377,-1698.884608623,-1708.960520636,-1565.84203297 -gdb_127107,CN(C)c1conc1O,2.67819,1.40336,1.04767,5.1944,70.71,-0.2277,-0.0005,0.2271,1154.6408,0.135557,-455.116272,-455.107602,-455.106657,-455.150108,31.848,-1621.074120132,-1630.742151295,-1640.224439794,-1505.550340741 -gdb_127108,Cc1nc([nH]n1)N(C)C,3.91964,1.10303,0.87778,3.5819,80.04,-0.2023,0.0431,0.2455,1344.4207,0.15977,-415.419426,-415.409736,-415.408792,-415.4541,34.15,-1786.764106528,-1797.569183999,-1808.238092017,-1658.291051413 -gdb_127109,Cc1nc(on1)N(C)C,4.01711,1.10893,0.88414,3.0182,77.25,-0.2192,0.0184,0.2376,1325.0258,0.147023,-435.281931,-435.272409,-435.271465,-435.316741,32.936,-1712.755695068,-1722.777641307,-1732.85355332,-1591.10554531 -gdb_127110,CN(C)c1[nH]nc(n1)N,3.96712,1.11702,0.88492,3.2818,76.37,-0.187,0.0508,0.2378,1301.5784,0.149149,-431.470531,-431.461057,-431.460113,-431.504732,33.951,-1670.228782629,-1680.280221791,-1690.356133804,-1547.836289724 -gdb_127111,CN(C)c1nc(no1)N,4.0531,1.12572,0.89243,2.8019,73.56,-0.2082,0.0308,0.239,1281.0297,0.136559,-451.333909,-451.324704,-451.32376,-451.368188,32.576,-1596.768186526,-1606.099872865,-1615.582788873,-1481.162203456 -gdb_127112,CN(C)c1[nH]nc(n1)O,3.97824,1.11895,0.88582,4.7213,71.83,-0.1997,0.0432,0.243,1275.4838,0.136911,-451.348368,-451.33923,-451.338286,-451.382323,32.572,-1605.841339157,-1615.215068599,-1624.697984607,-1490.032043171 -gdb_127113,CN(C)c1nc(no1)O,4.06581,1.12659,0.8926,4.7986,69.15,-0.2204,0.0219,0.2422,1256.1891,0.124228,-471.209765,-471.200829,-471.199885,-471.243947,31.203,-1531.137647725,-1539.749581241,-1548.639501244,-1422.208360415 -gdb_127114,CN(C)c1nccnn1,3.71081,1.32324,0.98752,2.4797,82.25,-0.2192,-0.0556,0.1636,1174.8089,0.136711,-414.20086,-414.192108,-414.191164,-414.235858,30.331,-1649.954594348,-1659.5711697731,-1669.054085781,-1535.055813921 -gdb_127115,Cn1c(ncn1)N(C)C,2.67895,1.51908,1.0706,3.333,78.4,-0.2162,0.0237,0.2399,1158.7733,0.160641,-415.404696,-415.395532,-415.394588,-415.438685,32.777,-1777.520898958,-1788.656046163,-1799.324954181,-1648.618000178 -gdb_127116,CN(C)c1ncnnn1,3.81426,1.31913,0.99239,4.8598,77.2,-0.2354,-0.0691,0.1663,1151.0386,0.124747,-430.232639,-430.224086,-430.223142,-430.266596,29.544,-1521.292031515,-1530.144300978,-1539.034220981,-1412.117388186 -gdb_127117,Cn1ccc(n1)N(C)C,3.74237,1.11719,0.87951,1.3599,85.39,-0.1795,0.0357,0.2151,1355.1343,0.17125,-399.342103,-399.332379,-399.331435,-399.37734,34.463,-1886.847399465,-1898.520321883,-1909.782225906,-1752.35025795 -gdb_127118,Cn1cnc(n1)N(C)C,3.91423,1.12855,0.89473,1.8766,81.12,-0.19,0.0234,0.2133,1324.0119,0.160237,-415.410803,-415.401339,-415.400395,-415.445372,33.145,-1781.353096421,-1792.299990926,-1802.968898944,-1652.814152861 -gdb_127119,Cn1ncc(n1)N(C)C,3.90293,1.11334,0.88506,1.0529,81.45,-0.1933,0.0109,0.2042,1332.6124,0.159826,-415.385813,-415.376235,-415.37529,-415.421133,33.218,-1765.671646511,-1776.54700499,-1787.215285499,-1637.60396221 -gdb_127120,Cn1nc(nn1)N(C)C,4.06838,1.12667,0.90036,2.3061,77.55,-0.2075,-0.0093,0.1981,1302.2642,0.148023,-431.431875,-431.422506,-431.421562,-431.466482,32.266,-1645.971794725,-1656.089122332,-1666.165034345,-1523.834070474 -gdb_127121,CN(C)c1[nH]c(=O)[nH]n1,4.06503,1.10392,0.88768,4.2947,71.89,-0.1975,0.0449,0.2424,1275.2456,0.136672,-451.361319,-451.352063,-451.351119,-451.39599,32.665,-1613.968208216,-1623.267891596,-1632.750807604,-1498.608208674 -gdb_127122,CN(C)c1n[nH]c(=O)o1,4.00114,1.15399,0.91031,3.9357,68.8,-0.2087,0.0362,0.2449,1235.4237,0.124324,-471.239376,-471.2304,-471.229456,-471.273465,31.28,-1549.718816724,-1558.30564988,-1567.1955698831,-1440.731171077 -gdb_127123,Cc1cc(n[nH]1)N(C)C,4.01725,1.04208,0.84512,1.842,84.64,-0.1798,0.0366,0.2164,1403.5611,0.171066,-399.349801,-399.339863,-399.338919,-399.385335,35.282,-1891.677963747,-1903.216599239,-1914.478503262,-1757.367192405 -gdb_127124,Cc1[nH]nc(n1)N(C)C,3.94443,1.10398,0.88035,1.9097,80.45,-0.189,0.028,0.2171,1343.2911,0.15979,-415.420589,-415.410847,-415.409903,-415.456047,33.963,-1787.493899495,-1798.266346498,-1808.935254516,-1659.512811436 -gdb_127125,CN(C)c1cc([nH]n1)N,4.0687,1.05042,0.84979,2.4998,80.94,-0.1762,0.0489,0.2251,1362.2176,0.160236,-415.395203,-415.385508,-415.384563,-415.429695,35.194,-1771.563956021,-1782.365895947,-1793.034176456,-1642.976694268 -gdb_127126,CN(C)c1nc([nH]n1)N,3.98461,1.11783,0.88775,2.6605,76.64,-0.1825,0.044,0.2266,1300.3168,0.149142,-431.470399,-431.460996,-431.460052,-431.504446,33.882,-1670.145951441,-1680.241943742,-1690.317855755,-1547.65682215 -gdb_127127,CN(C)c1cc([nH]n1)O,4.10601,1.05015,0.84987,2.325,76.08,-0.1811,0.0546,0.2356,1335.1042,0.1477,-435.273603,-435.264144,-435.2632,-435.307871,34.198,-1707.529800116,-1717.591279422,-1727.667191435,-1585.53954048 -gdb_127128,CN(C)c1nc([nH]n1)O,4.01918,1.11854,0.88868,1.1264,71.96,-0.1901,0.0464,0.2365,1274.085,0.136995,-451.350459,-451.341441,-451.340496,-451.384223,32.441,-1607.153460476,-1616.602490998,-1626.084779497,-1491.2243102711 -gdb_127129,Cc1c[nH]nc1N(C)C,2.47582,1.51095,1.00879,1.5589,83.02,-0.1891,0.0363,0.2253,1219.1365,0.171652,-399.343989,-399.334535,-399.33359,-399.378043,34.875,-1888.030881439,-1899.873231287,-1911.134507801,-1752.791396777 -gdb_127130,CN(C)c1c(c[nH]n1)N,2.54313,1.5158,1.0303,2.0785,79.61,-0.1799,0.0389,0.2188,1181.5972,0.160802,-415.388346,-415.379029,-415.378085,-415.42212,34.708,-1767.261126808,-1778.300265136,-1788.969173154,-1638.223313593 -gdb_127131,Cc1c(n[nH]n1)N(C)C,2.56491,1.50568,1.00749,1.0417,79.03,-0.2003,0.0117,0.212,1198.4566,0.160132,-415.38904,-415.379733,-415.378788,-415.423122,33.706,-1767.696618054,-1778.742031472,-1789.410311981,-1638.852077611 -gdb_127132,CN(C)c1c(n[nH]n1)N,2.63993,1.50741,1.02847,1.1278,75.66,-0.1912,0.0161,0.2073,1162.115,0.149355,-431.437739,-431.428589,-431.427645,-431.471425,33.482,-1649.651507501,-1659.906259579,-1669.982171592,-1526.935847461 -gdb_127133,CN(C)c1c(n[nH]n1)O,2.6713,1.53297,1.01124,0.4544,72.22,-0.1914,0.0114,0.2028,1147.7953,0.136556,-451.315816,-451.306701,-451.305757,-451.349627,32.723,-1585.414666189,-1594.802828338,-1604.2857443461,-1469.515008907 -gdb_127134,CN(C)C1=NOC(=N)N1,4.08343,1.11171,0.89354,4.8897,73.82,-0.2092,0.0326,0.2419,1278.2403,0.135882,-451.31206,-451.302955,-451.30201,-451.346423,32.53,-1583.057742385,-1592.452179624,-1601.934468123,-1467.504470071 -gdb_127135,CN(C)C1=NOC(=N)O1,4.0151,1.16323,0.91639,4.0244,70.34,-0.2239,0.0276,0.2515,1237.4618,0.123626,-471.188004,-471.179237,-471.178293,-471.221844,30.948,-1517.482424376,-1526.200406913,-1535.090326916,-1408.338528988 -gdb_127136,CN(C)c1[nH]c(=O)on1,4.11184,1.11034,0.89168,6.7082,68.3,-0.227,0.0246,0.2515,1255.978,0.124072,-471.218994,-471.210145,-471.209201,-471.25315,31.212,-1536.928928286,-1545.595455085,-1554.485375088,-1427.983325742 -gdb_127137,CN(C)c1noc(=O)o1,4.05695,1.15762,0.91473,5.754,65.13,-0.2388,0.0196,0.2584,1217.1682,0.111726,-491.095623,-491.087052,-491.086108,-491.129365,29.76,-1471.783453942,-1479.735875499,-1488.0327994971,-1369.315626805 -gdb_127138,Cc1cc(no1)N(C)C,4.11307,1.04202,0.84914,3.0907,81.05,-0.2055,0.0112,0.2167,1384.4385,0.158315,-419.20576,-419.196185,-419.195241,-419.240525,33.978,-1813.561878373,-1824.439746888,-1835.108654906,-1685.506116743 -gdb_127139,Cc1nc(no1)N(C)C,4.03211,1.10191,0.88284,1.7321,76.7,-0.2127,-0.0013,0.2114,1326.1485,0.14689,-435.277892,-435.268385,-435.267441,-435.312885,32.855,-1710.221186217,-1720.252545091,-1730.328457104,-1588.685870606 -gdb_127140,CN(C)c1cc(on1)N,4.16937,1.05364,0.85504,3.5351,77.64,-0.1983,0.0322,0.2305,1340.7869,0.147558,-435.255632,-435.246348,-435.245403,-435.289666,33.894,-1696.252835877,-1706.424129258,-1716.499413762,-1574.115739135 -gdb_127141,CN(C)c1nc(on1)N,4.08736,1.11826,0.89163,2.3063,73.16,-0.2047,0.0268,0.2315,1281.145,0.136491,-451.332562,-451.323506,-451.322562,-451.366342,32.632,-1595.922931903,-1605.348117083,-1614.831033091,-1480.003821842 -gdb_127142,Cc1conc1N(C)C,2.47898,1.51839,0.99338,3.1499,79.13,-0.213,0.0088,0.2218,1210.2516,0.159003,-419.196917,-419.187754,-419.18681,-419.230793,33.53,-1808.012816286,-1819.149218509,-1829.818126527,-1679.399199155 -gdb_127143,CN(C)c1c(con1)N,2.54677,1.52554,1.01575,3.505,75.85,-0.207,0.0117,0.2187,1171.5462,0.148286,-435.24114,-435.232232,-435.231287,-435.274553,33.175,-1687.158975449,-1697.566212214,-1707.641496718,-1564.632195618 -gdb_127144,Cc1c(non1)N(C)C,2.56044,1.50656,0.99563,4.5463,75.38,-0.2263,-0.0229,0.2034,1190.2354,0.146898,-435.22518,-435.216147,-435.215203,-435.258996,32.684,-1677.143931809,-1687.472729949,-1697.548641962,-1554.870038105 -gdb_127145,CN(C)c1c(non1)N,2.64054,1.508,1.0202,4.6556,72.04,-0.2229,-0.0165,0.2064,1151.6066,0.136317,-451.274957,-451.266226,-451.265282,-451.308245,32.229,-1559.775275958,-1569.404401563,-1578.887317571,-1443.547431469 -gdb_127146,CN(C)Cc1cnn[nH]1,4.33164,0.91826,0.89309,5.2831,78.16,-0.2369,0.003,0.2398,1375.2247,0.1606,-415.373392,-415.364603,-415.363659,-415.407467,31.997,-1757.8773572221,-1769.247820302,-1779.91672832,-1629.028424216 -gdb_127147,CN(C)Cc1cnno1,4.3691,0.91882,0.89055,4.402,75.39,-0.2307,-0.0386,0.1921,1363.5879,0.146597,-435.227527,-435.218645,-435.217701,-435.262201,31.684,-1678.616695432,-1689.040247431,-1699.116159444,-1556.8812044501 -gdb_127148,CN(C)Cc1c[nH]nn1,4.38591,0.8955,0.87192,3.7908,78.12,-0.2175,0.001,0.2185,1401.4685,0.160331,-415.371692,-415.362845,-415.361901,-415.406059,32.179,-1756.810591922,-1768.14465948,-1778.813567498,-1628.1448915441 -gdb_127149,CN(C)Cc1conn1,4.37444,0.8956,0.86194,3.8576,74.37,-0.2294,-0.0374,0.1919,1390.8619,0.146753,-435.226603,-435.217807,-435.216863,-435.260962,31.668,-1678.0368771161,-1688.514394889,-1698.590306902,-1556.103720799 -gdb_127150,CN(C)Cc1[nH]ncn1,4.31268,0.94511,0.90725,3.4873,77.41,-0.235,0.0131,0.2481,1358.349,0.16135,-415.401623,-415.392898,-415.391954,-415.435546,31.763,-1775.592563801,-1787.003187457,-1797.672095475,-1646.648249427 -gdb_127151,CN(C)Cc1ncno1,4.36068,0.93918,0.92627,2.2751,74.19,-0.2286,-0.0265,0.2022,1338.5156,0.147697,-435.250693,-435.241939,-435.240995,-435.285505,31.009,-1693.153568926,-1703.657442077,-1713.73335409,-1571.504674186 -gdb_127152,CN(C)Cc1cc[nH]n1,4.19768,0.93353,0.85323,2.1366,82.49,-0.2035,0.0212,0.2246,1418.1576,0.172282,-399.332968,-399.323961,-399.323016,-399.367526,33.221,-1881.11510475,-1893.237951121,-1904.499227635,-1746.191884624 -gdb_127153,CN(C)Cc1nc[nH]n1,4.24872,0.97329,0.85172,2.3815,78.11,-0.2055,0.0079,0.2134,1383.3293,0.160865,-415.396576,-415.387709,-415.386765,-415.431344,32.006,-1772.425525878,-1783.747043256,-1794.415951274,-1644.0114566091 -gdb_127154,CN(C)Cc1cn[nH]n1,4.31644,0.92328,0.86348,0.5713,78.11,-0.2134,-0.0053,0.2081,1393.9015,0.160885,-415.375073,-415.366215,-415.365271,-415.409817,31.9,-1758.932199851,-1770.25936481,-1780.928272828,-1630.503070366 -gdb_127155,CN(C)Cc1ccon1,4.24746,0.9357,0.83649,3.0647,78.45,-0.217,-0.0119,0.2051,1408.5393,0.159206,-419.182676,-419.173855,-419.172911,-419.217013,32.185,-1799.076460617,-1810.427470918,-1821.096378936,-1670.752125135 -gdb_127156,CN(C)Cc1ncon1,4.28713,0.94663,0.88733,0.8043,74.04,-0.2197,-0.025,0.1946,1355.1934,0.147689,-435.249169,-435.240429,-435.239485,-435.283775,31.066,-1692.19724521,-1702.709903487,-1712.7858155,-1570.419083616 -gdb_127157,CN(C)Cc1cnon1,4.32325,0.89937,0.88667,3.9347,74.21,-0.2325,-0.0417,0.1909,1374.521,0.147208,-435.210845,-435.20214,-435.201196,-435.245065,31.297,-1668.148590294,-1678.683211386,-1688.759123399,-1546.128210226 -gdb_127158,CN(C)Cc1nnon1,4.28801,0.9475,0.8871,3.1689,71.15,-0.2323,-0.0693,0.1631,1337.3744,0.134609,-451.253133,-451.244408,-451.243463,-451.287684,30.774,-1546.080519542,-1555.7134102011,-1565.1956987,-1430.64521892 -gdb_127159,CN(C=N)c1ccno1,4.39424,1.10397,0.88723,2.8937,77.63,-0.2189,-0.0134,0.2054,1244.6798,0.125107,-434.060392,-434.051975,-434.051031,-434.094864,29.765,-1574.080598631,-1583.0188368271,-1591.90875683,-1465.589312603 -gdb_127160,CN(C=N)c1cnno1,4.41554,1.1017,0.88663,3.4206,74.27,-0.2343,-0.0341,0.2002,1225.0065,0.112243,-450.10247,-450.093984,-450.09304,-450.136556,29.646,-1451.880750989,-1459.886510811,-1468.183434809,-1349.524620454 -gdb_127161,CN(C=N)c1c[nH]nn1,4.28289,1.10758,0.88494,4.0598,76.26,-0.209,-0.0076,0.2014,1244.791,0.126376,-430.24418,-430.235934,-430.234989,-430.277616,29.715,-1528.534112884,-1537.57902761,-1546.468320104,-1419.032537366 -gdb_127162,CN(C=N)c1cnoc1,4.29358,1.05778,0.85328,1.5287,75.88,-0.2166,-0.0164,0.2002,1278.3584,0.125232,-434.050358,-434.042076,-434.041132,-434.084471,29.678,-1567.784173325,-1576.807125236,-1585.697045239,-1459.067611566 -gdb_127163,CN(C=N)c1conn1,4.29421,1.10173,0.88169,2.3474,72.66,-0.2251,-0.0456,0.1795,1231.6518,0.112862,-450.096739,-450.088581,-450.087637,-450.130233,28.98,-1448.28449691,-1456.496079684,-1464.793003682,-1345.556881047 -gdb_127164,CN(C=N)c1[nH]ncn1,4.36195,1.12703,0.90077,1.7592,75.42,-0.2231,0.0002,0.2232,1227.7464,0.127159,-430.27402,-430.265817,-430.264873,-430.307253,29.454,-1547.258981444,-1556.330879057,-1565.22079906,-1437.630021599 -gdb_127165,CN(C=N)c1ncno1,4.40299,1.14825,0.916,1.4234,72.41,-0.2422,-0.0221,0.2201,1198.267,0.114044,-450.131198,-450.123103,-450.122159,-450.164589,28.379,-1469.907829541,-1478.158945382,-1486.45586938,-1367.115580251 -gdb_127166,CN(C=N)c1cc[nH]n1,4.20858,1.10859,0.88235,3.7207,79.82,-0.1985,0.0114,0.21,1266.8518,0.13845,-414.209344,-414.200888,-414.199944,-414.243066,30.824,-1655.278380704,-1665.080698793,-1674.563614801,-1539.578898793 -gdb_127167,CN(C=N)c1nc[nH]n1,4.29192,1.14302,0.90776,4.065,75.72,-0.2106,0.0061,0.2167,1222.2431,0.127209,-430.276142,-430.267919,-430.266975,-430.309502,29.442,-1548.590555542,-1557.649902975,-1566.539822978,-1439.04128934 -gdb_127168,CN(C=N)c1cn[nH]n1,4.32781,1.10313,0.88398,1.2602,75.64,-0.2137,-0.012,0.2016,1244.9721,0.126996,-430.249715,-430.241443,-430.240499,-430.283286,29.517,-1532.007375199,-1541.035974691,-1549.925894694,-1422.590513396 -gdb_127169,CN(C=N)c1n[nH]nn1,4.39578,1.13588,0.90777,2.7986,71.79,-0.2289,-0.0331,0.1959,1203.9138,0.114867,-446.291616,-446.283459,-446.282514,-446.32524,28.462,-1409.696458464,-1417.908041238,-1426.204337727,-1306.690228605 -gdb_127170,CN(C=N)c1ccon1,4.23937,1.10541,0.88169,2.6578,75.71,-0.2235,-0.0172,0.2062,1250.5154,0.12537,-434.05918,-434.050936,-434.049992,-434.09278,29.617,-1573.320057723,-1582.366854976,-1591.256774979,-1464.281583847 -gdb_127171,CN(C=N)c1ncon1,4.32984,1.13797,0.90626,2.0527,71.76,-0.2349,-0.0257,0.2092,1206.7345,0.114133,-450.128122,-450.12009,-450.119146,-450.16139,28.345,-1467.977611857,-1476.268260765,-1484.565184763,-1365.10817896 -gdb_127172,CN(C=N)c1cnon1,4.3318,1.09712,0.8803,2.4533,71.91,-0.2394,-0.0494,0.19,1233.4019,0.113214,-450.081739,-450.073613,-450.072668,-450.115244,28.713,-1438.87186191,-1447.103524972,-1455.399821461,-1336.151148646 -gdb_127173,CN(C=N)c1nnon1,4.33165,1.13791,0.90631,1.6868,68.63,-0.2516,-0.0722,0.1794,1190.1144,0.101042,-466.128525,-466.12052,-466.119575,-466.161838,27.925,-1319.62632664,-1327.044738038,-1334.748038522,-1223.162505615 -gdb_127174,CN(C=O)c1ccn[nH]1,4.31327,1.06089,0.88698,1.4288,74.02,-0.2283,-0.0061,0.2222,1251.7644,0.125947,-434.105026,-434.096697,-434.095753,-434.139004,29.673,-1602.0888353371,-1611.082294325,-1619.972214328,-1493.287559863 -gdb_127175,CN(C=O)c1ccno1,4.421,1.09555,0.88745,1.4559,71.69,-0.2377,-0.0283,0.2094,1222.8707,0.112814,-453.960085,-453.951931,-453.950986,-453.994042,28.662,-1523.4079918631,-1531.622712182,-1539.919008671,-1421.331102833 -gdb_127176,CN(C=O)c1cnno1,4.46104,1.09449,0.88376,1.4345,68.47,-0.2522,-0.0481,0.2041,1204.3785,0.099882,-470.001165,-469.992899,-469.991955,-470.035252,28.593,-1400.5818902391,-1407.8371492971,-1415.54107729,-1304.963951346 -gdb_127177,CN(C=O)c1c[nH]nc1,4.26129,1.03483,0.87274,2.9577,73.31,-0.2238,0.0038,0.2275,1269.3732,0.126102,-434.103573,-434.095284,-434.09434,-434.137555,29.565,-1601.17706476,-1610.195624108,-1619.085544111,-1492.378299322 -gdb_127178,CN(C=O)c1c[nH]nn1,4.33763,1.09909,0.8818,6.0474,70.47,-0.2299,-0.0152,0.2148,1224.4372,0.114029,-450.144358,-450.13631,-450.135365,-450.177798,28.644,-1478.1658479811,-1486.446456745,-1494.742753234,-1375.404346632 -gdb_127179,CN(C=O)c1cnoc1,4.33495,1.05166,0.8509,1.8559,70.18,-0.2377,-0.0246,0.213,1256.7605,0.112954,-453.951483,-453.943404,-453.94246,-453.986424,28.556,-1518.010159445,-1526.271942939,-1534.568866937,-1416.550739271 -gdb_127180,CN(C=O)c1conn1,4.3425,1.09361,0.87848,3.7484,67.01,-0.247,-0.0538,0.1932,1211.473,0.100494,-469.996292,-469.988332,-469.987388,-470.029721,27.945,-1397.524038882,-1404.971315694,-1412.675243687,-1301.493199067 -gdb_127181,CN(C=O)c1ncno1,4.45055,1.13932,0.91232,0.6843,66.77,-0.2625,-0.038,0.2245,1178.7506,0.101592,-470.029042,-470.021153,-470.020208,-470.062184,27.404,-1418.074958632,-1425.566788583,-1433.270089067,-1321.864023734 -gdb_127182,CN(C=O)c1cc[nH]n1,4.2631,1.10033,0.87946,5.3147,73.91,-0.2187,0.0002,0.2189,1246.1157,0.126112,-434.11023,-434.101944,-434.100999,-434.145268,29.71,-1605.354392173,-1614.374834048,-1623.264126542,-1497.218276239 -gdb_127183,CN(C=O)c1cn[nH]n1,4.38045,1.09505,0.88094,2.717,69.85,-0.2352,-0.0222,0.213,1224.4119,0.114668,-450.149926,-450.141857,-450.140912,-450.183666,28.415,-1481.659818093,-1489.927249168,-1498.223545657,-1379.086569444 -gdb_127184,CN(C=O)c1n[nH]nn1,4.44897,1.12793,0.90491,2.8719,66.09,-0.2525,-0.0426,0.2099,1183.255,0.10253,-466.191153,-466.18322,-466.182276,-466.224613,27.396,-1358.925960292,-1366.389552338,-1374.093480331,-1262.55438309 -gdb_127185,CN(C=O)c1ccon1,4.29323,1.09691,0.87855,4.6456,69.91,-0.2459,-0.0286,0.2173,1230.3265,0.112935,-453.958637,-453.950549,-453.949605,-453.992895,28.59,-1522.499358831,-1530.755494744,-1539.052418742,-1420.61135001 -gdb_127186,CN(C=O)c1ncon1,4.37886,1.13036,0.90353,2.4915,66.12,-0.2594,-0.0354,0.224,1186.1217,0.101758,-470.02734,-470.019525,-470.018581,-470.060335,27.325,-1417.006938314,-1424.545203931,-1432.249131924,-1320.703759593 -gdb_127187,CN(C=O)c1cnon1,4.38265,1.08873,0.87695,3.2276,66.23,-0.2631,-0.06,0.2031,1213.4565,0.100771,-469.980394,-469.97244,-469.971495,-470.014102,27.701,-1387.5479008,-1394.998942666,-1402.70224315,-1291.692135996 -gdb_127188,CN(C=O)c1nnon1,4.37856,1.1297,0.90311,1.2838,63.11,-0.2769,-0.0817,0.1952,1170.228,0.088608,-486.026738,-486.018933,-486.017989,-486.059832,26.948,-1268.025006552,-1274.680367006,-1281.791298994,-1178.161325189 -gdb_127189,CN1C(=N)C=NNC1=O,2.36297,2.02625,1.0983,1.8318,71.35,-0.2486,-0.0575,0.1911,1024.9361,0.11523,-450.169402,-450.161619,-450.160675,-450.201879,28.75,-1493.881183377,-1502.328082026,-1510.625006024,-1390.515390861 -gdb_127190,CN1C(=N)C=NOC1=O,2.37267,2.03779,1.1038,3.4657,67.28,-0.2755,-0.0772,0.1983,1008.5494,0.101531,-470.014326,-470.006589,-470.005645,-470.046976,28.029,-1408.840536188,-1416.427747507,-1424.1316755,-1312.320866862 -gdb_127191,CN1C(=O)NN=NC1=N,2.41209,2.0466,1.11488,0.7709,67.81,-0.2645,-0.0806,0.1839,998.1545,0.1026,-466.196418,-466.188639,-466.187695,-466.229216,28.045,-1362.229795177,-1369.790023609,-1377.4939516021,-1265.442807017 -gdb_127192,CN1C(=O)ON=NC1=N,2.42488,2.04665,1.11764,2.471,64.26,-0.2864,-0.1053,0.1811,983.8133,0.088567,-486.048845,-486.040992,-486.040048,-486.081906,27.811,-1281.897348015,-1288.522588037,-1295.6335200251,-1192.012958855 -gdb_127193,CN1C(=N)NN=C1C#N,3.42628,1.38257,0.99119,2.9002,73.29,-0.2191,-0.0534,0.1657,1102.5074,0.102139,-429.067104,-429.058614,-429.057669,-429.101068,29.568,-1417.759949114,-1424.874646156,-1432.57794664,-1321.96066012 -gdb_127194,CN1C(=N)NN=C1C=O,3.42465,1.30046,0.94822,2.1708,74.11,-0.2112,-0.0744,0.1368,1158.6062,0.112873,-450.139564,-450.130978,-450.130034,-450.17313,30.253,-1475.157569835,-1483.100578757,-1491.397502755,-1372.47513462 -gdb_127195,CN1C(=N)NN=CC1=O,2.35248,2.02709,1.09628,2.7875,71.42,-0.244,-0.0605,0.1835,1026.368,0.114752,-450.160836,-450.152958,-450.152014,-450.193378,29.144,-1488.505941283,-1496.893226577,-1505.190150575,-1385.180936852 -gdb_127196,CN1C(=N)NN=NC1=N,2.39973,2.03913,1.11001,2.6603,73.42,-0.2479,-0.0723,0.1757,1018.754,0.114377,-446.286997,-446.278868,-446.277924,-446.320516,29.394,-1406.797994393,-1415.027147419,-1423.324071417,-1303.725876089 -gdb_127197,CN1C(=N)NN=NC1=O,2.40725,2.04515,1.11343,4.3298,67.66,-0.2656,-0.0826,0.183,999.7512,0.102087,-466.185303,-466.177439,-466.176495,-466.218188,28.381,-1355.255032642,-1362.761922809,-1370.465850802,-1258.522637765 -gdb_127198,CN1C(=N)ON=C1C#C,3.46653,1.37706,0.99168,3.8321,74.15,-0.2258,-0.0478,0.178,1111.767,0.099909,-432.824168,-432.815718,-432.814774,-432.857893,30.067,-1426.190532529,-1433.33095744,-1441.034885433,-1330.60145905 -gdb_127199,CN1C(=N)ON=C1C#N,3.45287,1.38619,0.99529,2.3069,68.37,-0.2481,-0.0747,0.1734,1085.6241,0.08932,-448.921222,-448.913061,-448.912117,-448.955033,28.183,-1338.488619671,-1344.92121443,-1352.032146418,-1249.330885933 -gdb_127200,CN1C(=N)ON=C1C=O,3.24008,1.42685,0.99679,0.7302,68.27,-0.239,-0.0918,0.1473,1095.6658,0.10051,-470.003345,-469.995126,-469.994182,-470.036812,28.751,-1401.949859859,-1409.23461184,-1416.938539833,-1305.942865386 -gdb_127201,CN1C(=N)ON=C1CN,3.29338,1.24587,0.91856,2.6556,71.72,-0.2204,0.0094,0.2298,1235.5587,0.136643,-451.314986,-451.305823,-451.304879,-451.349647,32.296,-1584.893833719,-1594.251875436,-1603.734791444,-1469.527559087 -gdb_127202,CN1C(=N)ON=C1CO,3.04343,1.34944,0.99521,2.6915,68.58,-0.2223,-0.0077,0.2146,1151.8199,0.124417,-471.192832,-471.184093,-471.183149,-471.226548,31.274,-1520.512037828,-1529.247590617,-1538.13751062,-1411.290331324 -gdb_127203,CN1C(=N)ON=CC1=N,2.35635,2.02979,1.09792,1.726,72.9,-0.2497,-0.0696,0.1801,1029.3809,0.113488,-450.108643,-450.100615,-450.099671,-450.141944,29.183,-1455.754364046,-1464.04752299,-1472.344446988,-1352.905638946 -gdb_127204,CN1C(=N)ON=CC1=O,2.36044,2.03701,1.10093,0.22,67.34,-0.2668,-0.0804,0.1864,1010.0302,0.101237,-470.009432,-470.00165,-470.000706,-470.042104,28.237,-1405.769507142,-1413.328480556,-1421.032408549,-1309.263643014 -gdb_127205,CN1C(=N)ON=NC1=N,2.41093,2.03803,1.1132,0.5462,69.89,-0.2598,-0.0965,0.1633,1003.908,0.100472,-466.144208,-466.136018,-466.135074,-466.17838,28.934,-1329.467550287,-1336.76987252,-1344.473800513,-1233.542759493 -gdb_127206,CN1C(=N)ON=NC1=O,2.40906,2.04242,1.11301,1.9768,64.29,-0.2807,-0.107,0.1738,987.1375,0.087994,-486.041936,-486.033915,-486.032971,-486.075338,28.255,-1277.561888334,-1284.081706844,-1291.192638832,-1187.891479743 -gdb_127207,Cn1c(n[nH]c1=O)C#C,3.46619,1.37301,0.9896,2.6824,73.48,-0.2233,-0.0356,0.1877,1107.3739,0.101094,-432.877872,-432.869503,-432.868559,-432.911049,29.992,-1459.890275865,-1467.081529005,-1474.785456998,-1363.957327454 -gdb_127208,Cn1c(n[nH]c1=O)C=O,3.44258,1.30012,0.94941,2.0543,68.01,-0.2404,-0.0804,0.16,1137.2771,0.101397,-470.050312,-470.042134,-470.04119,-470.083404,28.636,-1431.422075062,-1438.732554912,-1446.436482905,-1335.179764714 -gdb_127209,Cn1c(n[nH]c1=O)CO,3.03304,1.3435,0.99387,2.2826,67.21,-0.2223,0.0034,0.2256,1147.9332,0.125402,-471.244193,-471.235402,-471.234458,-471.277905,31.265,-1552.741527577,-1561.444449898,-1570.334369901,-1443.517311037 -gdb_127210,Cn1c(=O)cn[nH]c1=O,2.36865,2.02968,1.10058,1.0957,65.98,-0.2707,-0.0687,0.202,1006.1869,0.10277,-470.070531,-470.062786,-470.061842,-470.103304,27.865,-1444.109679533,-1451.69187078,-1459.395798773,-1347.667193814 -gdb_127211,Cn1c(=O)[nH]nnc1=O,2.41912,2.05032,1.11753,2.6176,62.29,-0.2757,-0.0918,0.1839,979.9709,0.089977,-486.093468,-486.085683,-486.084739,-486.126867,27.191,-1309.898682122,-1316.566592756,-1323.677524744,-1220.226391004 -gdb_127212,Cn1c(noc1=O)C#C,3.49347,1.37812,0.99449,5.6129,68.52,-0.254,-0.0565,0.1975,1090.3293,0.088139,-452.730988,-452.722843,-452.721899,-452.764156,28.749,-1379.9901824041,-1386.433444816,-1393.544376804,-1290.789150545 -gdb_127213,Cn1c(noc1=O)C#N,3.48019,1.38549,0.99725,2.9121,63,-0.2799,-0.0844,0.1955,1065.2916,0.077557,-468.827092,-468.819251,-468.818306,-468.860163,26.879,-1291.692135996,-1297.436980891,-1303.954289365,-1208.807609731 -gdb_127214,Cn1c(noc1=O)C=O,3.4472,1.30928,0.95465,4.8805,62.5,-0.2701,-0.102,0.1682,1120.0935,0.08812,-489.900307,-489.892215,-489.891271,-489.933597,27.697,-1349.563526012,-1356.039418892,-1363.1503508801,-1260.183026579 -gdb_127215,Cn1c(noc1=O)CO,3.0573,1.35168,0.99981,4.4685,63.25,-0.2531,-0.016,0.2372,1129.2441,0.112513,-491.099865,-491.091334,-491.09039,-491.133481,30.002,-1474.44534712,-1482.422869037,-1490.719793035,-1371.898453849 -gdb_127216,Cn1c(=O)cnoc1=O,2.37318,2.04554,1.10623,1.8434,61.99,-0.2962,-0.0895,0.2067,989.9308,0.089065,-489.913785,-489.906093,-489.905149,-489.946615,27.196,-1358.021092314,-1364.747988794,-1371.858920782,-1268.351938741 -gdb_127217,Cn1c(=O)nnoc1=O,2.42385,2.0467,1.11746,1.9591,58.98,-0.3041,-0.1171,0.187,967.6443,0.075663,-505.945366,-505.937361,-505.936417,-505.979268,27.316,-1229.234282699,-1234.875588609,-1241.393524592,-1146.615192741 -gdb_127218,Cc1c(cn(n1)C)C#C,3.06184,1.25126,0.89822,2.0944,86.67,-0.2162,0.0063,0.2226,1277.8092,0.135001,-380.875152,-380.865789,-380.864845,-380.91046,33.163,-1743.120855578,-1752.3552780221,-1761.83819403,-1629.032816779 -gdb_127219,Cn1cc(c(n1)N)C#C,3.2161,1.25157,0.9069,1.7288,84.22,-0.1969,0.0082,0.2051,1244.2098,0.124536,-396.925031,-396.916093,-396.915149,-396.958789,32.91,-1625.816205645,-1634.4281391611,-1643.318059164,-1517.1329018631 -gdb_127220,Cn1cc(c(n1)O)C#C,3.15268,1.26344,0.90713,2.8833,79.74,-0.2102,0.0041,0.2143,1227.3621,0.112281,-416.801948,-416.793339,-416.792395,-416.835464,31.501,-1560.851453893,-1568.7812851261,-1577.078209124,-1458.7538570661 -gdb_127221,Cc1c(cn(n1)C)C#N,3.04004,1.26092,0.90129,4.996,80.21,-0.2512,-0.0155,0.2358,1249.5854,0.125023,-396.982312,-396.973392,-396.972448,-397.01723,30.803,-1661.760548674,-1670.383777352,-1679.273697355,-1553.805155332 -gdb_127222,Cn1cc(c(n1)N)C#N,3.18817,1.26216,0.9101,4.7299,77.63,-0.2201,-0.0125,0.2076,1215.799,0.114554,-413.032587,-413.024108,-413.023164,-413.066001,30.574,-1544.704392305,-1552.7151721991,-1561.012096197,-1442.1825993941 -gdb_127223,Cn1cc(c(n1)O)C#N,3.13923,1.27282,0.91083,6.2392,73.21,-0.2414,-0.0178,0.2236,1198.474,0.102358,-432.908812,-432.900684,-432.89974,-432.941948,29.08,-1479.305404325,-1486.6478871341,-1494.351815127,-1383.346728045 -gdb_127224,CN1C=C(C)C(=N)N=N1,3.06074,1.43113,0.98713,5.1848,84.2,-0.2139,-0.0468,0.1671,1179.6023,0.136259,-414.172984,-414.164388,-414.163444,-414.20643,31.355,-1632.462153464,-1642.176620293,-1651.659536301,-1516.5894790691 -gdb_127225,Cc1cn(nc1C#C)C,2.89713,1.30185,0.90851,2.8657,86.64,-0.2204,-0.0022,0.2183,1268.3534,0.135019,-380.87012,-380.860773,-380.859829,-380.905117,33.063,-1739.96323029,-1749.2076928781,-1758.690608886,-1625.6800361921 -gdb_127226,Cc1cn(nc1C#N)C,2.88563,1.31081,0.91172,6.5801,80.1,-0.2534,-0.0245,0.2288,1241.0339,0.124901,-396.976196,-396.967239,-396.966295,-397.011158,30.813,-1657.9227036301,-1666.5227144751,-1675.412634478,-1549.9949206841 -gdb_127227,Cc1cn(ncc1=O)C,3.07963,1.38837,0.96868,5.4458,81.71,-0.2203,-0.0345,0.1859,1192.6972,0.136458,-418.044035,-418.03539,-418.034446,-418.077856,31.086,-1712.420605262,-1722.1049516591,-1731.587867667,-1597.143436908 -gdb_127228,Cc1cn(nnc1=O)C,3.1015,1.42693,0.98933,7.0162,77.67,-0.2281,-0.0549,0.1732,1159.7865,0.123723,-434.068629,-434.060103,-434.059159,-434.102142,30.557,-1579.249390264,-1588.1192299791,-1597.009149982,-1470.156323105 -gdb_127229,Cc1cn(nc1C=O)C,2.32464,1.43399,0.89691,5.5849,80.2,-0.2401,-0.0424,0.1978,1271.2817,0.135504,-418.045546,-418.036402,-418.035458,-418.080477,31.575,-1713.3687713611,-1722.7399907671,-1732.222906775,-1598.788137997 -gdb_127230,Cc1cn(nc1CO)C,2.83696,1.20655,0.90187,3.0831,80.27,-0.2259,0.0217,0.2476,1319.717,0.159285,-419.231783,-419.222022,-419.221078,-419.267205,34.23,-1829.8915450801,-1840.6526969211,-1851.321604939,-1702.248056863 -gdb_127231,CC(=O)c1cnn(c1)C,4.26962,1.03275,0.84033,2.3027,78.48,-0.2392,-0.0297,0.2095,1347.2741,0.136089,-418.057162,-418.048222,-418.047278,-418.091899,31.189,-1720.657915905,-1730.157147147,-1739.640063155,-1605.955545795 -gdb_127232,Cn1cc(cn1)C(=O)N,4.39394,1.03982,0.84657,2.0282,74.18,-0.2429,-0.0056,0.2373,1309.5856,0.12589,-434.125984,-434.117314,-434.11637,-434.160466,30.785,-1615.240168959,-1624.0196473781,-1632.909567381,-1506.755158021 -gdb_127233,Cn1cc(cn1)C2CC2,5.46081,0.91876,0.84329,2.2452,84.46,-0.2144,0.0264,0.2408,1412.3804,0.160932,-382.079821,-382.071248,-382.070304,-382.114226,31.316,-1871.209875185,-1882.7171352271,-1893.386043245,-1743.184233987 -gdb_127234,CN1C=C(C=N1)C1CN1,4.46739,0.99218,0.86383,3.3267,80.06,-0.2231,0.0159,0.2389,1349.8235,0.149838,-398.119316,-398.110805,-398.109861,-398.155092,30.257,-1747.389171796,-1758.0461571431,-1768.122069156,-1626.6012194041 -gdb_127235,CN1C=C(C=N1)C1CO1,5.7245,0.92507,0.8453,3.5446,77.13,-0.2294,0.0175,0.2469,1360.5265,0.136942,-418.001876,-417.993543,-417.992599,-418.036193,29.529,-1685.965453331,-1695.845582536,-1705.328498544,-1570.9995294411 -gdb_127236,Cn1cc(cn1)N2CC2,4.85403,1.02182,0.88449,2.5141,81.08,-0.1979,0.0246,0.2225,1322.7037,0.149053,-398.111519,-398.103089,-398.102145,-398.145894,30.416,-1742.496484123,-1753.204297699,-1763.280209712,-1620.829391622 -gdb_127237,Cc1c(cn(n1)C)C=O,2.46161,1.36254,0.8868,3.0537,80.06,-0.2419,-0.0374,0.2045,1279.5822,0.135865,-418.054345,-418.04532,-418.044376,-418.088747,31.46,-1718.8902230521,-1728.336116029,-1737.819032037,-1603.977637427 -gdb_127238,Cn1cc(c(n1)N)C=O,2.53373,1.36675,0.89371,3.3424,77.63,-0.2185,-0.0331,0.1854,1246.2692,0.125277,-434.104553,-434.095874,-434.09493,-434.13811,31.191,-1601.7920235801,-1610.565854418,-1619.455774421,-1492.726566817 -gdb_127239,Cn1cc(c(n1)O)C=O,3.89832,1.21662,0.93269,5.35,73.6,-0.234,-0.0484,0.1855,1188.7267,0.113701,-453.989439,-453.981508,-453.980563,-454.022117,28.853,-1541.8278910491,-1550.182545875,-1558.478842364,-1438.948418008 -gdb_127240,Cn1cc(cn1)CC#C,3.77038,1.01263,0.8063,1.7489,80.55,-0.2311,0.0225,0.2536,1382.8573,0.135798,-380.858123,-380.849133,-380.848189,-380.89349,31.898,-1732.435004817,-1741.9034881181,-1751.386404126,-1618.383989049 -gdb_127241,Cn1cc(nn1)CC#C,3.98706,1.01218,0.81543,3.8898,76.6,-0.2491,0.0006,0.2497,1357.1682,0.123753,-396.898333,-396.889579,-396.888635,-396.933015,30.971,-1609.062970363,-1617.7903655351,-1626.680285538,-1500.959484897 -gdb_127242,Cn1cc(cn1)CC#N,3.80529,1.01791,0.81125,2.0926,75.64,-0.2473,0.0092,0.2565,1348.6503,0.125602,-396.966704,-396.958094,-396.95715,-397.002006,29.741,-1651.966388202,-1660.7841446701,-1669.674064673,-1544.251958316 -gdb_127243,Cn1cc(nn1)CC#N,4.03128,1.01571,0.8196,2.8569,71.74,-0.2663,-0.0128,0.2536,1324.2287,0.113473,-413.006182,-412.997786,-412.996842,-413.040865,28.854,-1528.1350171601,-1536.1978803011,-1544.494804299,-1426.40953317 -gdb_127244,Cn1cc(cn1)CC=O,4.14301,0.88657,0.77609,2.1498,77.34,-0.235,-0.0199,0.215,1446.9371,0.135832,-418.03792,-418.028934,-418.027989,-418.074259,30.636,-1708.583387727,-1718.0537535551,-1727.536042054,-1594.886287035 -gdb_127245,Cn1cc(nn1)CC=O,4.58754,0.86562,0.78656,4.1475,73.35,-0.2447,-0.0249,0.2198,1429.5681,0.12374,-434.077469,-434.068689,-434.067745,-434.113321,29.756,-1584.7965698241,-1593.5070222531,-1602.396942256,-1477.171246216 -gdb_127246,Cn1cc(cn1)CCO,5.30502,0.73846,0.68804,2.3704,79.61,-0.2293,0.024,0.2533,1647.6505,0.159931,-419.223779,-419.214257,-419.213313,-419.259608,33.167,-1824.868963044,-1835.780089536,-1846.448997554,-1697.4808709901 -gdb_127247,Cn1cc(nn1)CCO,5.5946,0.74734,0.70239,3.5685,75.85,-0.2442,0.0011,0.2453,1608.7707,0.148027,-435.264595,-435.255316,-435.254372,-435.300092,32.208,-1701.877199044,-1712.05162997,-1722.127541983,-1580.658147969 -gdb_127248,Cc1c(cn(n1)C)CO,2.29406,1.34294,0.86082,1.6412,80.25,-0.2177,0.0343,0.252,1346.8466,0.158694,-419.229908,-419.219923,-419.218979,-419.266283,34.439,-1828.7149657051,-1839.33555553,-1850.004463548,-1701.669493565 -gdb_127249,Cn1cc(c(n1)N)CO,2.35899,1.34146,0.86637,1.4779,77.15,-0.1929,0.0391,0.232,1315.0706,0.148108,-435.277971,-435.268244,-435.2673,-435.31402,34.048,-1710.270759428,-1720.164066322,-1730.239978335,-1589.398093321 -gdb_127250,Cn1cc(c(n1)O)CO,2.38225,1.34321,0.86878,1.0429,72.79,-0.2063,0.0338,0.2402,1293.3199,0.135809,-455.158816,-455.149361,-455.148417,-455.195125,32.865,-1647.7708630281,-1656.946299626,-1666.429215634,-1533.798913394 -gdb_127251,CN1C=C(N)C(=N)C=N1,3.2334,1.3896,0.97863,3.6446,87.16,-0.1784,-0.0171,0.1614,1175.0979,0.138099,-414.198714,-414.190311,-414.189367,-414.232159,31.722,-1648.607960034,-1658.4435361,-1667.926452108,-1532.73465813 -gdb_127252,CN1C=C(N)C(=N)N=N1,3.24514,1.43573,1.00218,5.3446,82.9,-0.1935,-0.0331,0.1604,1138.6187,0.125703,-430.22777,-430.219543,-430.218599,-430.260411,31.13,-1518.236690194,-1527.293527591,-1536.183447594,-1408.236245021 -gdb_127253,Cn1cc(c(n1)C#C)N,3.03992,1.29943,0.91676,3.0175,84.41,-0.1961,0.0001,0.1962,1234.4999,0.124308,-396.914963,-396.905947,-396.905003,-396.949049,32.882,-1619.498445033,-1628.0614328471,-1636.95135285,-1511.020964203 -gdb_127254,Cn1cc(c(n1)C#N)N,3.02437,1.3095,0.92008,6.5288,77.82,-0.2172,-0.0207,0.1965,1207.0073,0.114167,-413.021309,-413.012691,-413.011747,-413.055319,30.684,-1537.627345803,-1545.550901946,-1553.847825944,-1435.479548256 -gdb_127255,Cn1cc(c(=O)cn1)N,3.25986,1.39075,0.98162,5.433,80.48,-0.1968,-0.0287,0.1681,1153.442,0.125914,-434.097305,-434.089061,-434.088117,-434.130607,30.714,-1597.243838348,-1606.290635601,-1615.180555604,-1488.01836679 -gdb_127256,Cn1cc(c(=O)nn1)N,3.29321,1.43332,1.0055,7.3096,76.38,-0.2131,-0.0439,0.1692,1117.873,0.113283,-450.123535,-450.115435,-450.114491,-450.156125,30.215,-1465.099228074,-1473.34720637,-1481.644130368,-1361.804344075 -gdb_127257,Cn1cc(c(n1)C=O)N,2.38101,1.44012,0.90338,6.0585,78.13,-0.2131,-0.038,0.1751,1237.7127,0.124598,-434.09024,-434.081324,-434.080379,-434.124663,31.501,-1592.810487263,-1601.435598468,-1610.324890962,-1484.288453294 -gdb_127258,Cn1cc(c(n1)CO)N,3.11134,1.19408,0.90818,3.031,77.47,-0.1899,0.0242,0.214,1283.9189,0.148921,-435.27747,-435.268198,-435.267253,-435.311925,33.696,-1709.956377419,-1720.135200908,-1730.210485412,-1588.083461966 -gdb_127259,Cn1cc(nn1)N=CN,7.43822,0.81145,0.73525,2.3708,82.04,-0.2003,0.0065,0.2068,1498.3104,0.125402,-430.25676,-430.247981,-430.247037,-430.290932,30.973,-1536.428176104,-1545.138628533,-1554.028548536,-1427.38844721 -gdb_127260,CC(=O)c1cn(nn1)C,4.43696,1.05155,0.85919,3.6035,74.47,-0.2481,-0.0416,0.2066,1310.7339,0.123751,-434.094725,-434.0859,-434.084955,-434.129268,30.398,-1595.624865128,-1604.307079652,-1613.196372146,-1487.178132239 -gdb_127261,Cn1cc(nn1)C(=N)N,4.52379,1.07063,0.87123,1.6051,75.45,-0.2285,-0.0089,0.2196,1286.9277,0.12606,-430.262828,-430.254316,-430.253372,-430.29651,30.807,-1540.235900716,-1549.113898048,-1558.003818051,-1430.888692412 -gdb_127262,Cn1cc(nn1)C(=O)N,4.5963,1.06207,0.86747,2.7075,70.18,-0.2493,-0.0161,0.2332,1270.0989,0.113672,-450.167792,-450.15923,-450.158285,-450.201739,29.987,-1492.870893887,-1500.828963025,-1509.125259514,-1390.427539601 -gdb_127263,Cn1cc(nn1)C2CC2,4.54202,0.99845,0.88016,4.1787,80.13,-0.231,0.0038,0.2349,1347.1184,0.148855,-398.119604,-398.111229,-398.110285,-398.153776,30.396,-1747.569894388,-1758.312220959,-1768.388132972,-1625.77541756 -gdb_127264,CN1C=C(N=N1)C1CN1,5.89528,0.95656,0.87935,4.628,77.34,-0.2266,-0.0042,0.2224,1325.8987,0.138116,-414.162411,-414.154276,-414.153332,-414.196006,29.194,-1625.827500807,-1635.831249285,-1645.314165293,-1510.048325253 -gdb_127265,CN1C=C(N=N1)C1CO1,4.6659,1.01635,0.8873,3.5374,72.64,-0.2462,-0.0032,0.2429,1290.832,0.12492,-434.04117,-434.033067,-434.032123,-434.07493,28.585,-1562.018620633,-1571.153896655,-1580.043816658,-1453.080548197 -gdb_127266,Cn1cc(nn1)N2CC2,5.85472,0.99361,0.91464,2.9339,77.25,-0.2382,0.0016,0.2398,1293.4332,0.137182,-414.154062,-414.145882,-414.144938,-414.188566,29.33,-1620.588428166,-1630.563938739,-1640.046854747,-1505.379658293 -gdb_127267,Cn1cc(cn1)NC=N,5.57528,0.93525,0.80509,4.5703,81.52,-0.1954,0.0192,0.2146,1391.3102,0.137951,-414.205548,-414.19682,-414.195876,-414.239824,31.201,-1652.89635654,-1662.527992181,-1672.010908189,-1537.544514615 -gdb_127268,Cn1cc(nn1)NC=N,3.98853,1.09236,0.86219,2.2995,76.14,-0.2109,0.0055,0.2164,1292.5097,0.126292,-430.253238,-430.244879,-430.243935,-430.286812,29.931,-1534.218089406,-1543.1920956151,-1552.082015618,-1424.80311013 -gdb_127269,Cn1cc(cn1)NC=O,5.64016,0.93776,0.80829,5.6035,76.43,-0.214,0.0075,0.2214,1361.7058,0.125741,-434.108385,-434.099908,-434.098964,-434.142533,29.887,-1604.196638068,-1613.0972257241,-1621.9871457271,-1495.502039124 -gdb_127270,Cn1cc(nn1)NC=O,4.01735,1.09743,0.8667,1.0796,71.33,-0.2304,-0.0062,0.2242,1264.254,0.113986,-450.154587,-450.146445,-450.1455,-450.188059,28.693,-1484.584637542,-1492.8062604601,-1501.1025569491,-1381.843216481 -gdb_127271,CN1C=C(O)C(=N)C=N1,3.33395,1.38867,0.98646,3.12,81.91,-0.1947,-0.0292,0.1655,1149.3783,0.126082,-434.081265,-434.073313,-434.072368,-434.114325,29.742,-1587.178593988,-1596.408623869,-1605.297916363,-1477.801265252 -gdb_127272,Cn1cc(c(=O)cn1)O,3.35097,1.39136,0.98931,4.7089,75.25,-0.2165,-0.0416,0.1749,1128.1381,0.113969,-453.978518,-453.970731,-453.969787,-454.011524,28.662,-1534.9748652601,-1543.419881382,-1551.71680538,-1432.301215171 -gdb_127273,Cn1cc(c(=O)nn1)O,3.36699,1.43544,1.01286,6.0773,70.97,-0.2362,-0.0593,0.1769,1093.54,0.101499,-470.002954,-469.995375,-469.994431,-470.035195,27.992,-1401.70450384,-1409.390861581,-1417.0947895741,-1304.928183333 -gdb_127274,CN1C=C([O-])C(C[NH3+])=N1,3.37964,1.18634,0.90954,1.4529,77.26,-0.1934,0.0272,0.2206,1280.2945,0.149724,-435.280402,-435.271568,-435.270624,-435.314258,32.501,-1711.796233807,-1722.249906238,-1732.325818251,-1589.547440463 -gdb_127275,Cn1cc(c(n1)CO)O,3.36544,1.1854,0.90874,1.9696,73,-0.2045,0.0185,0.2229,1258.7048,0.136861,-455.156663,-455.14786,-455.146916,-455.190625,32.037,-1646.419836151,-1656.004408617,-1665.487324625,-1530.975122894 -gdb_127276,CN1C=C(OC=N)C=N1,6.62552,0.82901,0.75536,3.2066,76.27,-0.2317,0.0063,0.238,1464.8607,0.124906,-434.07322,-434.064623,-434.063679,-434.107901,29.838,-1582.130284083,-1590.955570659,-1599.845490662,-1473.770147436 -gdb_127277,CN1C=C(OC=N)N=N1,7.4532,0.84573,0.76398,3.8873,72.96,-0.2378,-0.0131,0.2247,1429.3036,0.113005,-450.116796,-450.108349,-450.107405,-450.15163,28.885,-1460.8704449231,-1468.900677596,-1477.1976015941,-1358.98369112 -gdb_127278,Cn1cc(cn1)OC=O,6.35368,0.82673,0.75803,4.4008,70.69,-0.2472,-0.0073,0.2399,1435.8058,0.112603,-453.976108,-453.967672,-453.966728,-454.010715,28.842,-1533.4625685701,-1541.500331351,-1549.797255349,-1431.79356039 -gdb_127279,Cn1cc(nn1)OC=O,7.31842,0.84152,0.76678,5.9527,67.41,-0.2569,-0.0197,0.2371,1400.1153,0.100687,-470.017994,-470.009816,-470.008872,-470.051803,27.905,-1411.1422392,-1418.45271905,-1426.156647043,-1315.349852805 -gdb_127280,Cn1cc2c(n1)CC=C2,5.00139,1.26604,1.02333,1.7023,84.17,-0.201,0.0014,0.2025,1146.2061,0.13868,-380.899742,-380.892309,-380.891365,-380.931959,28.38,-1758.551301888,-1768.9968167021,-1778.47973271,-1642.52363277 -gdb_127281,Cn1cc2c(n1)C=CC2,4.99782,1.2659,1.02303,2.2469,84.18,-0.2062,-0.0029,0.2033,1146.9143,0.138797,-380.89998,-380.892562,-380.891617,-380.93223,28.285,-1758.7006490301,-1769.1555764791,-1778.637864978,-1642.693687709 -gdb_127282,Cn1cc2c(n1)CCC2,4.5277,1.2097,0.98383,1.9103,84.08,-0.2189,0.0228,0.2417,1223.7771,0.16266,-382.105411,-382.097511,-382.096567,-382.138165,29.864,-1887.267830495,-1899.1974040941,-1909.866312112,-1758.2061719381 -gdb_127283,Cn1cc2c(n1)NCC2,4.69158,1.23463,1.00266,2.0005,81.27,-0.1847,0.0307,0.2154,1185.3593,0.151364,-398.146099,-398.138284,-398.13734,-398.178777,29.416,-1764.195745343,-1775.2894769541,-1785.365388967,-1641.4637700691 -gdb_127284,Cn1cc2c(n1)OCC2,4.75918,1.25041,1.01108,3.3036,76.72,-0.2025,0.0239,0.2264,1161.0037,0.138717,-418.021847,-418.014086,-418.013142,-418.05477,28.379,-1698.49743557,-1708.7364999231,-1718.219415931,-1582.6567641341 -gdb_127285,Cn1cc2c(n1)COC2,4.86895,1.20562,0.98445,3.2604,76.58,-0.2253,0.0128,0.2381,1176.9453,0.138296,-418.016735,-418.008799,-418.007855,-418.050442,28.343,-1695.289609562,-1705.4188598401,-1714.901775848,-1579.940905182 -gdb_127286,Cn1cc2c(n1)[nH]cn2,5.34363,1.32394,1.06826,1.6723,75.44,-0.2114,-0.0011,0.2103,1068.5959,0.116395,-413.015146,-413.007943,-413.006999,-413.047685,26.797,-1533.760007836,-1542.571489214,-1550.868413212,-1430.68914455 -gdb_127287,Cn1cc2c(n1)ocn2,5.42009,1.33854,1.08077,2.2904,70.72,-0.2314,-0.0174,0.214,1044.3843,0.104021,-432.88293,-432.876022,-432.875078,-432.916211,25.219,-1463.064216387,-1471.172260176,-1478.876188169,-1367.196528912 -gdb_127288,Cn1cc2c(n1)[nH]nn2,5.52466,1.31639,1.07025,4.121,71.84,-0.2343,-0.0341,0.2002,1048.6646,0.104139,-429.026721,-429.019727,-429.018782,-429.058692,25.877,-1392.419253167,-1400.472703673,-1408.176004157,-1295.369338736 -gdb_127289,Cn1cc2c(n1)onn2,5.41758,1.32919,1.07456,5.6345,69.06,-0.2556,-0.061,0.1946,1031.0627,0.090428,-448.886283,-448.879256,-448.878312,-448.918091,25.602,-1316.56408272,-1323.708272685,-1330.819204673,-1226.149448455 -gdb_127290,Cn1cc2c(n1)nc[nH]2,5.33828,1.32615,1.0696,5.2295,75.66,-0.2145,-0.0029,0.2116,1067.8757,0.116305,-413.012869,-413.005674,-413.00473,-413.044769,26.94,-1532.331169843,-1541.147671293,-1549.444595291,-1428.859328306 -gdb_127291,Cn1cc2c(n1)CCN2,4.68465,1.23054,0.99993,2.0331,81.34,-0.1827,0.0263,0.209,1187.2109,0.151278,-398.140911,-398.133152,-398.132208,-398.173265,29.474,-1760.940228651,-1772.069100766,-1782.145012779,-1638.004940461 -gdb_127292,Cn1cc2c(c1)nn[nH]2,5.43686,1.27213,1.03784,5.5951,76.3,-0.1976,-0.0176,0.18,1089.163,0.115382,-412.983385,-412.97609,-412.975146,-413.015234,27.538,-1513.829694487,-1522.583445037,-1530.880369035,-1410.325849991 -gdb_127293,Cn1cc2c(n1)nco2,5.41387,1.33642,1.07932,3.5793,70.92,-0.2369,-0.0202,0.2166,1045.2069,0.104079,-432.880255,-432.873452,-432.872507,-432.91193,25.24,-1461.385629812,-1469.559562046,-1477.26286253,-1364.510162883 -gdb_127294,Cn1cc2c(n1)CCO2,4.75222,1.24348,1.00699,0.6243,76.94,-0.1984,0.0202,0.2185,1163.382,0.13849,-418.016181,-418.00844,-418.007495,-418.048885,28.552,-1694.9419695761,-1705.193584109,-1714.675872608,-1578.963873669 -gdb_127295,Cn1cc2c(n1)OCO2,5.00967,1.28527,1.04068,2.0909,69.37,-0.1991,0.0198,0.2188,1098.2011,0.114476,-453.929656,-453.922213,-453.921269,-453.961876,27.104,-1504.3135205021,-1512.97439972,-1521.271323718,-1401.146648339 -gdb_127296,Cn1cc2c(c1)onn2,5.35701,1.28262,1.0417,6.0961,73.09,-0.2188,-0.0444,0.1745,1071.1993,0.10197,-432.84462,-432.837373,-432.836429,-432.876988,26.862,-1439.024346597,-1446.919664835,-1454.623592828,-1342.583743405 -gdb_127297,Cn1cc2c(n1)nno2,5.38457,1.32779,1.0725,5.32,69.35,-0.2472,-0.0647,0.1826,1032.6268,0.090244,-448.883563,-448.87649,-448.875546,-448.915502,25.714,-1314.85725824,-1321.972582791,-1329.083514779,-1224.524827654 -gdb_127298,CN1C=CC(=N)C(N)=N1,3.18608,1.43671,0.99681,3.2185,85.95,-0.1816,-0.0096,0.172,1158.6456,0.138233,-414.20932,-414.200944,-414.2,-414.24229,31.849,-1655.263320488,-1665.115839297,-1674.598755305,-1539.0919518091 -gdb_127299,CN1C=CC(=N)C(O)=N1,3.12177,1.44764,0.99521,5.0428,80.92,-0.193,-0.0205,0.1725,1142.4589,0.126041,-434.08139,-434.07323,-434.072286,-434.115224,30.238,-1587.257032613,-1596.3565406221,-1605.246460625,-1478.365395843 -gdb_127300,CC(=O)c1ccn(n1)C,3.85784,1.1138,0.87374,4.7217,78.55,-0.2388,-0.0338,0.205,1300.633,0.135801,-418.057705,-418.048712,-418.047768,-418.09262,31.346,-1720.998653292,-1730.4646265571,-1739.947542565,-1606.407979784 -gdb_127301,Cn1ccc(n1)C(=O)N,4.0683,1.11602,0.88067,4.8323,74.03,-0.2408,-0.0124,0.2284,1265.322,0.125425,-434.129941,-434.121014,-434.12007,-434.165195,31.092,-1617.723222072,-1626.341430678,-1635.231350681,-1509.722648082 -gdb_127302,Cn1ccc(n1)C2CC2,5.13608,0.95809,0.86732,1.9027,84.67,-0.2184,0.0287,0.2471,1382.2456,0.160789,-382.083254,-382.074669,-382.073724,-382.117858,31.417,-1873.364113582,-1884.863843516,-1895.532124025,-1745.463346675 -gdb_127303,CN1C=CC(=N1)C1CN1,3.91927,1.10625,0.92457,3.756,80.46,-0.217,0.0143,0.2313,1280.6178,0.150007,-398.125164,-398.116798,-398.115853,-398.159535,30.198,-1751.058844428,-1761.8068185801,-1771.882103084,-1629.389241891 -gdb_127304,CN1C=CC(=N1)C1CO1,4.04942,1.08142,0.90882,3.4569,76.71,-0.2363,0.0109,0.2472,1280.4724,0.13683,-418.0029,-417.994521,-417.993577,-418.038129,29.576,-1686.608022547,-1696.4592863381,-1705.942202346,-1572.2143868651 -gdb_127305,Cn1ccc(n1)N2CC2,4.29746,1.11092,0.93014,2.2078,81.2,-0.2027,0.0294,0.2321,1272.86,0.149127,-398.118117,-398.109736,-398.108792,-398.152288,30.409,-1746.636788505,-1757.375350022,-1767.451262035,-1624.841684168 -gdb_127306,Cc1c(=O)ccn(n1)C,3.03578,1.43348,0.98559,5.2637,81.61,-0.2198,-0.031,0.1888,1175.8314,0.136278,-418.046688,-418.038026,-418.037081,-418.081036,31.217,-1714.0853866391,-1723.759065383,-1733.241353882,-1599.138915528 -gdb_127307,Cn1ccc(=O)c(n1)N,3.21437,1.43637,0.9993,4.4014,79.39,-0.1993,-0.0222,0.1771,1137.1414,0.12599,-434.108031,-434.099787,-434.098842,-434.140842,30.93,-1603.974499882,-1613.021297135,-1621.910589629,-1494.440921405 -gdb_127308,Cn1ccc(=O)c(n1)O,3.12146,1.45082,0.99668,6.3686,74.75,-0.2148,-0.0308,0.184,1123.0034,0.113751,-453.976673,-453.96875,-453.967806,-454.009543,29.277,-1533.8171111551,-1542.176786053,-1550.473710051,-1431.058119842 -gdb_127309,Cn1ccc(n1)CC#C,5.32263,0.8938,0.804,2.471,81.44,-0.2353,0.0206,0.2559,1417.653,0.13565,-380.860785,-380.851784,-380.85084,-380.896452,31.986,-1734.1054337751,-1743.5670144771,-1753.049930485,-1620.242670707 -gdb_127310,Cn1ccc(n1)CC#N,5.15029,0.89627,0.81529,5.2568,76.44,-0.2515,0.0066,0.2582,1382.1099,0.12548,-396.969649,-396.961044,-396.9601,-397.005169,29.816,-1653.814402207,-1662.6352962201,-1671.525216223,-1546.2367692831 -gdb_127311,Cn1ccc(n1)CC=O,4.86291,0.85282,0.78504,4.3667,77.53,-0.2357,-0.0196,0.2161,1448.2905,0.135713,-418.041173,-418.032215,-418.031271,-418.077212,30.731,-1710.6246745041,-1720.1126105841,-1729.595526592,-1596.739321112 -gdb_127312,Cn1ccc(n1)CCO,4.80063,0.77992,0.71304,2.9861,79.71,-0.2329,0.0249,0.2578,1601.2816,0.159712,-419.226491,-419.216925,-419.215981,-419.262762,33.288,-1826.5707674521,-1837.4542835481,-1848.123191566,-1699.4600343761 -gdb_127313,Cn1ccc(n1)NC=N,5.47521,0.958,0.81955,1.5975,81.5,-0.1988,0.0175,0.2163,1371.8907,0.138207,-414.214546,-414.205927,-414.204982,-414.248778,30.932,-1658.542682522,-1668.242716644,-1677.725005143,-1543.163230201 -gdb_127314,Cn1ccc(n1)NC=O,5.53168,0.96038,0.82255,3.5376,76.31,-0.218,0.0051,0.2231,1342.4542,0.125944,-434.117146,-434.108748,-434.107804,-434.151284,29.683,-1609.694244417,-1618.644405284,-1627.534325287,-1500.993370383 -gdb_127315,CN1C=CC(OC=N)=N1,4.54023,0.96265,0.80118,4.8578,76.3,-0.2279,0.0052,0.2331,1381.7483,0.125033,-434.082309,-434.073718,-434.072774,-434.116998,29.854,-1587.8337133841,-1596.662765014,-1605.552685017,-1479.478596809 -gdb_127316,Cn1ccc(n1)OC=O,4.56854,0.95335,0.80192,5.9442,70.7,-0.2451,-0.004,0.2411,1356.704,0.112721,-453.984266,-453.975886,-453.974942,-454.018669,28.856,-1538.5817869921,-1546.654690277,-1554.951614275,-1436.784766976 -gdb_127317,Cn1ccc2c1cn[nH]2,3.38977,1.65708,1.12086,2.7535,78.05,-0.1983,0.0138,0.212,1031.972,0.128001,-396.956066,-396.948628,-396.947684,-396.988385,28.039,-1645.2909474601,-1654.844144476,-1663.734064479,-1535.704658227 -gdb_127318,Cn1ccc2c1cno2,3.43334,1.65385,1.1241,5.1617,74.36,-0.217,-0.0118,0.2052,1015.987,0.115064,-416.806931,-416.799795,-416.798851,-416.839086,26.696,-1563.9783312401,-1572.8324832301,-1581.129407228,-1461.0266946641 -gdb_127319,Cn1ccc2c1nn[nH]2,3.36912,1.7314,1.1521,3.8085,74.39,-0.2142,-0.0078,0.2064,995.6413,0.11594,-412.993069,-412.985829,-412.984885,-413.02529,26.968,-1519.906491643,-1528.6947551881,-1536.991679186,-1416.636080495 -gdb_127320,Cn1ccc2c1nno2,3.37828,1.72732,1.15123,5.325,71.44,-0.2311,-0.0393,0.1918,982.689,0.102287,-432.849379,-432.842126,-432.841182,-432.882422,26.453,-1442.010661928,-1449.902215112,-1457.606143105,-1345.9936273111 -gdb_127321,Cn1ccc2c1[nH]nc2,3.31412,1.69917,1.13132,4.0175,77.27,-0.1961,0.0271,0.2231,1025.2865,0.127443,-396.951815,-396.944092,-396.943147,-396.98516,28.393,-1642.623406701,-1651.9977636521,-1660.887056146,-1533.680941702 -gdb_127322,Cn1ccc2c1[nH]nn2,3.40858,1.70033,1.14265,6.2671,73.75,-0.2113,0.0019,0.2133,1001.6282,0.115261,-412.984852,-412.977386,-412.976442,-413.01845,27.37,-1514.75025019,-1523.3966967011,-1531.693620699,-1412.343918935 -gdb_127323,Cn1ccc2c1onc2,3.29643,1.74302,1.1486,3.7406,73.63,-0.2133,0.0019,0.2152,1000.4651,0.114879,-416.807058,-416.799854,-416.79891,-416.839107,26.915,-1564.058024883,-1572.869506261,-1581.166430259,-1461.039872353 -gdb_127324,CN1C=CC2=C1ON=N2,3.53194,1.33612,0.97539,3.9228,79.64,-0.1978,-0.0665,0.1313,1125.4754,0.100906,-432.889581,-432.881448,-432.880504,-432.922653,28.95,-1467.2377787461,-1474.57712401,-1482.281052003,-1371.2389418901 -gdb_127325,Cn1ccn2c1nnc2,3.40584,1.78818,1.18152,5.9791,72.95,-0.2079,0.0067,0.2146,977.8208,0.115592,-413.006027,-412.998858,-412.997914,-413.038098,26.611,-1528.037753265,-1536.870569949,-1545.167493947,-1424.673215767 -gdb_127326,Cn1ccn2c1ncn2,3.45294,1.79876,1.19171,4.4007,72.76,-0.2178,0.013,0.2308,972.5562,0.116312,-413.019779,-413.012666,-413.011722,-413.052078,26.161,-1536.667257033,-1545.535214221,-1553.832138219,-1433.445791587 -gdb_127327,Cn1ccn2c1nnn2,3.4997,1.78836,1.19266,7.1446,69.06,-0.2352,-0.0132,0.222,955.8018,0.103535,-429.031513,-429.024521,-429.023577,-429.063531,25.511,-1395.426276295,-1403.480981819,-1411.184909812,-1298.405854787 -gdb_127328,CN1C=NC(=N)C(C)=N1,3.03058,1.47835,1.00602,4.3342,82.8,-0.2189,-0.0353,0.1836,1161.0849,0.137214,-414.207906,-414.199416,-414.198472,-414.241282,30.969,-1654.376022762,-1664.157005545,-1673.639921553,-1538.459422737 -gdb_127329,CN1C=NC(=N)C(N)=N1,3.20647,1.48403,1.02124,3.4962,80.34,-0.2009,-0.0169,0.184,1121.3404,0.126684,-430.270694,-430.262411,-430.261467,-430.303522,30.825,-1545.17188651,-1554.193583403,-1563.083503406,-1435.28878552 -gdb_127330,CC(=O)c1ncn(n1)C,4.23086,1.10079,0.8831,5.0497,73.78,-0.2432,-0.0438,0.1994,1283.2541,0.12435,-434.114414,-434.105677,-434.104733,-434.14879,30.149,-1607.979889829,-1616.717325145,-1625.607245148,-1499.428362937 -gdb_127331,Cn1cnc(n1)C(=N)N,4.3001,1.12009,0.89515,3.7079,74.92,-0.2258,-0.0129,0.2129,1260.5244,0.126626,-430.281844,-430.273444,-430.2725,-430.315362,30.487,-1552.16861186,-1561.1168902,-1570.006810203,-1442.71849208 -gdb_127332,Cn1cnc(n1)C(=O)N,4.35821,1.1136,0.89196,5.1441,69.58,-0.2436,-0.0205,0.2231,1242.8464,0.114236,-450.187655,-450.179164,-450.178219,-450.221492,29.751,-1505.335105154,-1513.337727431,-1521.63402392,-1402.822724878 -gdb_127333,Cn1cnc(n1)C2CC2,5.45953,0.98208,0.89577,2.5782,80.36,-0.2331,0.0156,0.2487,1334.6128,0.149806,-398.14979,-398.141558,-398.140613,-398.183303,30.014,-1766.511881062,-1777.34394142,-1787.419225924,-1644.303875803 -gdb_127334,CN1C=NC(=N1)C1CN1,5.61144,0.99114,0.90133,4.3072,76.8,-0.2286,0.0054,0.234,1300.0538,0.138832,-414.190115,-414.182065,-414.181121,-414.223468,28.918,-1643.212010143,-1653.269096886,-1662.752012894,-1527.280977411 -gdb_127335,CN1C=NC(=N1)C1CO1,5.66889,0.98313,0.89144,4.057,72.79,-0.2513,0.0032,0.2545,1292.9969,0.12573,-434.067084,-434.05908,-434.058135,-434.100549,28.269,-1578.279888859,-1587.477288272,-1596.366580766,-1469.156701268 -gdb_127336,Cn1cnc(n1)N2CC2,4.70528,1.10645,0.93905,2.8902,76.76,-0.2141,0.016,0.2301,1248.9515,0.138016,-414.18292,-414.174812,-414.173868,-414.216525,29.062,-1638.697082888,-1648.717774109,-1658.200690117,-1522.924182424 -gdb_127337,Cc1c(=O)ncn(n1)C,3.07019,1.47471,1.00866,5.7785,76.47,-0.2343,-0.0467,0.1876,1140.6337,0.124757,-434.103758,-434.095367,-434.094422,-434.137128,30.12,-1601.293153925,-1610.247707355,-1619.136999849,-1492.110352979 -gdb_127338,Cn1cnc(=O)c(n1)N,3.25192,1.48078,1.02416,5.2418,74.04,-0.2192,-0.0307,0.1884,1100.667,0.114275,-450.166707,-450.158518,-450.157574,-450.199549,29.948,-1492.190046622,-1500.382176617,-1508.679100615,-1389.053294891 -gdb_127339,Cn1cnc(=O)c(n1)O,3.33193,1.48265,1.03275,5.1,68.93,-0.2456,-0.0481,0.1975,1076.8807,0.1028,-470.043743,-470.036306,-470.035362,-470.075868,27.427,-1427.299968441,-1435.07543246,-1442.779360453,-1330.45085689 -gdb_127340,Cn1cnc(n1)CC#C,4.66463,0.92251,0.87293,3.3895,76.87,-0.2542,0.0072,0.2614,1354.7976,0.124542,-396.923262,-396.914578,-396.913633,-396.957861,30.688,-1624.706142224,-1633.477463026,-1642.36675552,-1516.550573511 -gdb_127341,Cn1cnc(n1)CC#N,4.66265,0.92637,0.87483,6.2127,71.85,-0.2746,-0.0077,0.2669,1323.917,0.114357,-413.031581,-413.023289,-413.022345,-413.066056,28.523,-1544.073118251,-1552.201242328,-1560.498166326,-1442.217112389 -gdb_127342,Cn1cnc(n1)CC=O,4.90104,0.858,0.79061,5.1354,72.54,-0.2426,-0.0198,0.2228,1428.2374,0.124412,-434.104374,-434.095692,-434.094748,-434.139465,29.538,-1601.679699469,-1610.45164778,-1619.341567783,-1493.576841512 -gdb_127343,Cn1cnc(n1)CCO,5.53122,0.77528,0.71659,3.4653,75.22,-0.2514,0.0123,0.2636,1577.4627,0.148553,-435.291112,-435.281831,-435.280886,-435.326544,32,-1718.516855197,-1728.6900311051,-1738.765315609,-1597.257016037 -gdb_127344,Cn1cnc(n1)N=CN,6.92703,0.84326,0.7555,1.6119,81.31,-0.2036,0.0062,0.2098,1464.9432,0.126141,-430.284149,-430.275456,-430.274512,-430.318012,30.663,-1553.615020105,-1562.379438308,-1571.269358311,-1444.38139093 -gdb_127345,Cn1cnc(n1)NC=N,6.85266,0.84387,0.75492,4.4966,78.67,-0.2123,0.0066,0.2189,1459.9585,0.12691,-430.281783,-430.273371,-430.272427,-430.315448,29.69,-1552.130333811,-1561.071082043,-1569.961002046,-1442.772457854 -gdb_127346,Cn1cnc(n1)NC=O,5.87072,0.95774,0.82771,5.2104,72.15,-0.2322,-0.0027,0.2295,1325.0075,0.114373,-450.173459,-450.165206,-450.164262,-450.207583,28.531,-1496.42698739,-1504.578956809,-1512.875880807,-1394.094702197 -gdb_127347,CN1C=NC(OC=N)=N1,6.98078,0.87791,0.7837,5.3659,72.22,-0.2419,-0.0008,0.2411,1399.639,0.113864,-450.146094,-450.137766,-450.136822,-450.18041,28.5,-1479.255203605,-1487.360109849,-1495.657033847,-1377.04340014 -gdb_127348,Cn1cnc(n1)OC=O,6.96225,0.87214,0.78246,6.494,66.74,-0.2598,-0.0102,0.2495,1374.2121,0.101474,-470.047109,-470.038963,-470.038019,-470.081061,27.565,-1429.412163735,-1436.742723873,-1444.446651866,-1333.709511127 -gdb_127349,Cn1cnc2c1cn[nH]2,3.51492,1.66464,1.13776,3.3238,73.29,-0.2167,0.001,0.2177,1005.7251,0.11701,-413.014584,-413.007538,-413.006594,-413.046161,26.493,-1533.407347778,-1542.317348069,-1550.614272067,-1429.732820834 -gdb_127350,Cn1cnc2c1cno2,3.56496,1.66412,1.14272,6.3367,69.53,-0.2335,-0.0246,0.2089,989.1816,0.103927,-432.863635,-432.856832,-432.855888,-432.895094,25.285,-1450.956430232,-1459.130362466,-1466.834290459,-1353.945421359 -gdb_127351,Cn1cnc2c1nn[nH]2,3.48561,1.73611,1.16742,3.167,69.53,-0.2316,-0.0203,0.2113,970.9311,0.104792,-429.048156,-429.041254,-429.04031,-429.079782,25.493,-1405.869908582,-1413.981089916,-1421.685017909,-1308.603503546 -gdb_127352,Cn1cnc2c1nno2,3.49256,1.73577,1.16806,5.861,66.57,-0.2461,-0.0524,0.1936,957.4956,0.091031,-448.902552,-448.895644,-448.8947,-448.934153,25.164,-1326.773026641,-1333.991890177,-1341.102822165,-1236.228498013 -gdb_127353,Cn1cnc2c1[nH]nc2,3.41952,1.70296,1.14505,5.3912,73.04,-0.215,0.0132,0.2282,1001.0575,0.116383,-413.006723,-412.999428,-412.998484,-413.03862,26.948,-1528.474499529,-1537.2282500791,-1545.525174077,-1425.000775465 -gdb_127354,Cn1cnc2c1[nH]nn2,3.52593,1.70826,1.1592,7.7632,69.51,-0.2293,-0.0112,0.2181,976.2398,0.104103,-429.039459,-429.032414,-429.031469,-429.07113,25.988,-1400.412462809,-1408.433910356,-1416.13721084,-1303.174295678 -gdb_127355,Cn1cnc2c1onc2,3.39331,1.74484,1.16077,4.0637,69.42,-0.2307,-0.011,0.2197,977.5138,0.103468,-432.859821,-432.85285,-432.851906,-432.891695,25.61,-1448.563110906,-1456.631621628,-1464.335549621,-1351.812518268 -gdb_127356,CN1C=NC2=C1ON=N2,3.62744,1.34814,0.98903,3.33,75.41,-0.2193,-0.0779,0.1414,1098.7892,0.089699,-448.948899,-448.941001,-448.940057,-448.981912,27.466,-1355.856186264,-1362.4538158901,-1369.564747878,-1266.197700344 -gdb_127357,Cn1cnc2c1n[nH]c2,3.383,1.74257,1.15853,1.6844,73.86,-0.2112,-0.0007,0.2104,992.8185,0.116825,-413.01308,-413.005994,-413.00505,-413.044834,26.584,-1532.463574242,-1541.348474173,-1549.645398171,-1428.900116391 -gdb_127358,Cn1cnc2c1noc2,3.39825,1.73531,1.1571,3.1321,69.98,-0.2293,-0.0314,0.1979,978.8758,0.103637,-432.860327,-432.853458,-432.852513,-432.89199,25.459,-1448.88063046,-1457.0131471,-1464.716447584,-1351.997633423 -gdb_127359,Cn1cnc2c1c[nH]n2,3.51605,1.67566,1.14302,5.5761,73.92,-0.2126,-0.0026,0.21,1003.1946,0.116794,-413.01057,-413.003545,-413.002601,-413.042123,26.588,-1530.888526652,-1539.811704632,-1548.10862863,-1427.198939492 -gdb_127360,Cn1cnc2c1con2,3.52477,1.6695,1.14108,6.7404,69.96,-0.2301,-0.0341,0.196,989.7095,0.103634,-432.857036,-432.850226,-432.849282,-432.888504,25.448,-1446.815498341,-1454.985038012,-1462.688966005,-1349.810137049 -gdb_127361,Cn1cnc2c1non2,3.48238,1.74105,1.16931,6.1741,66.02,-0.2642,-0.0634,0.2008,956.8201,0.09142,-448.882492,-448.875761,-448.874817,-448.914038,24.642,-1314.185196101,-1321.51512873,-1328.626060718,-1223.606154478 -gdb_127362,CN1C=NN(C=O)C1=N,3.69156,1.29542,0.9647,4.3945,71.95,-0.2243,-0.0332,0.1911,1151.8951,0.113314,-450.153114,-450.144755,-450.143811,-450.186835,29.247,-1483.660316785,-1491.74577025,-1500.042694248,-1381.075145465 -gdb_127363,Cn1cnn(c1=O)C=O,3.73069,1.30451,0.97251,5.4156,66.8,-0.2495,-0.0396,0.21,1130.6184,0.101631,-470.062866,-470.054816,-470.053871,-470.096064,27.921,-1439.299823048,-1446.69062405,-1454.393924534,-1343.124028654 -gdb_127364,Cn1cnn2c1ncc2,3.42976,1.80436,1.1912,3.1883,73.04,-0.2083,0.0076,0.216,974.8168,0.116289,-413.013771,-413.006703,-413.005758,-413.045766,26.187,-1532.897182961,-1541.793378054,-1550.089674543,-1429.484954779 -gdb_127365,Cn1cnn2c1nnc2,3.49194,1.79348,1.19382,5.5548,68.63,-0.2329,-0.0118,0.2212,955.9506,0.104293,-429.043801,-429.036891,-429.035947,-429.075653,25.167,-1403.137106887,-1411.243268149,-1418.947196142,-1306.012518885 -gdb_127366,Cn1cnn2c1ncn2,3.54607,1.80844,1.20677,5.2591,68.37,-0.2466,-0.0053,0.2413,949.6223,0.104982,-429.056153,-429.049322,-429.048378,-429.088045,24.73,-1410.888098055,-1419.043832528,-1426.747760521,-1313.788610413 -gdb_127367,Cn1cnn2c1nnn2,3.59461,1.79676,1.2071,7.563,64.73,-0.2658,-0.0304,0.2354,933.4497,0.092081,-445.066046,-445.059305,-445.058361,-445.097809,24.151,-1268.491873248,-1275.814903278,-1282.925835266,-1177.688810912 -gdb_127368,CN1C=NNC(=N)C1=N,2.47752,1.88815,1.0787,2.6442,77.21,-0.2111,-0.0237,0.1874,1061.7851,0.127318,-430.257258,-430.249229,-430.248284,-430.289944,29.954,-1536.740675586,-1545.921759765,-1554.811052259,-1426.768468318 -gdb_127369,CN1C=NNC(=N)C1=O,2.48852,1.88721,1.0805,4.1596,73.01,-0.2198,-0.0366,0.1832,1046.8223,0.114374,-450.14977,-450.141671,-450.140727,-450.182984,29.303,-1481.561926689,-1489.810532494,-1498.107456492,-1378.658608306 -gdb_127370,CN1C=NNC(=O)C1=N,2.50329,1.8808,1.08114,3.4918,71.79,-0.2261,-0.0365,0.1897,1042.2923,0.115437,-450.161757,-450.153983,-450.153039,-450.194193,28.694,-1489.083877072,-1497.536423302,-1505.8333473,-1385.692356687 -gdb_127371,CN1C=NOC(=N)C1=N,2.51078,1.87893,1.08193,2.9191,72.79,-0.2404,-0.0456,0.1948,1046.1304,0.113812,-450.107781,-450.099807,-450.098863,-450.14068,29.064,-1455.213451288,-1463.540495718,-1471.837419716,-1352.11246757 -gdb_127372,CN1C=NOC(=N)C1=O,2.52036,1.87107,1.08124,4.3284,68.82,-0.2535,-0.0587,0.1948,1033.3607,0.100782,-469.999147,-469.991039,-469.990095,-470.033109,28.433,-1399.315577077,-1406.669982557,-1414.37391055,-1303.619199559 -gdb_127373,CN1C=NOC(=O)C1=N,2.52841,1.87788,1.08484,4.7956,67.6,-0.2536,-0.0608,0.1928,1027.2324,0.101652,-470.006479,-469.998694,-469.99775,-470.03913,28.098,-1403.916473065,-1411.473563952,-1419.177491945,-1307.397431248 -gdb_127374,Cn1cnoc(=O)c1=O,2.53707,1.86648,1.08276,6.0359,63.32,-0.2721,-0.0735,0.1987,1015.7002,0.088651,-489.897396,-489.889459,-489.888515,-489.931272,27.518,-1347.736847313,-1354.310004088,-1361.420936076,-1258.724068154 -gdb_127375,CN1CC1C1=CC=NN1,3.76389,1.12352,1.08122,1.5159,78.57,-0.2321,0.0131,0.2452,1181.342,0.149862,-398.114672,-398.106599,-398.105655,-398.148244,30.18,-1744.47502,-1755.4068542891,-1765.482766302,-1622.304037772 -gdb_127376,CN1CC1C1=CC=NO1,3.85922,1.16486,1.08756,1.8855,76.98,-0.2327,-0.0199,0.2128,1152.1718,0.136722,-417.968629,-417.960786,-417.959842,-418.001535,29.231,-1665.1026616081,-1675.290270223,-1684.773186231,-1549.251322519 -gdb_127377,CN1CC1C1=CN=NN1,3.86398,1.10062,1.08998,3.9633,74.93,-0.2422,-0.009,0.2333,1164.747,0.137666,-414.15005,-414.142094,-414.14115,-414.18401,29.199,-1618.0708620581,-1628.186934647,-1637.669850655,-1502.520727289 -gdb_127378,CN1CC1C1=CN=NO1,3.98205,1.15472,1.06919,2.8472,73.84,-0.2439,-0.0452,0.1987,1140.0131,0.124125,-434.010097,-434.002267,-434.001323,-434.042947,28.852,-1542.520033476,-1551.8266194551,-1560.716539458,-1433.0109278501 -gdb_127379,CN1CC1C1=CNN=C1,3.81363,1.06675,1.05361,1.7453,78.36,-0.2201,0.0161,0.2362,1210.3883,0.149877,-398.113135,-398.105049,-398.104105,-398.14671,30.236,-1743.510538667,-1754.4342153391,-1764.510127352,-1621.341438966 -gdb_127380,CN1CC1C1=CNN=N1,3.90762,1.13354,1.06777,3.7092,75.64,-0.2209,-0.0061,0.2148,1165.0315,0.13785,-414.152817,-414.14499,-414.144046,-414.185672,29.228,-1619.8071794611,-1630.0042007111,-1639.487116719,-1503.5636472471 -gdb_127381,CN1CC1C1=CON=C1,3.84903,1.06756,1.0373,2.0137,74.62,-0.2339,-0.0182,0.2157,1199.4338,0.13664,-417.962228,-417.954325,-417.953381,-417.995541,29.22,-1661.085976499,-1671.235934574,-1680.718850582,-1545.490033573 -gdb_127382,CN1CC1C1=CON=N1,3.91409,1.12509,1.06084,2.3133,72.03,-0.2349,-0.0449,0.19,1154.4304,0.124186,-434.007136,-433.999335,-433.998391,-434.04006,28.727,-1540.661979327,-1549.986763067,-1558.87668307,-1431.199309367 -gdb_127383,CN1CC1C1=NC=NN1,3.95703,1.1444,1.06947,1.6294,75.35,-0.2328,-0.0005,0.2323,1160.0247,0.138711,-414.180866,-414.173087,-414.172142,-414.213674,28.88,-1637.408179402,-1647.635321084,-1657.117609583,-1521.1351542651 -gdb_127384,CN1CC1C1=NC=NO1,3.95158,1.19549,1.0982,0.9609,72.43,-0.2466,-0.0347,0.2119,1120.8575,0.125326,-434.032848,-434.0252,-434.024256,-434.065579,28.04,-1556.796490735,-1566.217283352,-1575.107203355,-1447.212711538 -gdb_127385,CN1CC1C1=NNC=C1,3.81607,1.12585,1.07688,3.1528,79.14,-0.215,0.0142,0.2291,1184.9195,0.149894,-398.116597,-398.108606,-398.107662,-398.149567,30.293,-1745.682974825,-1756.666264852,-1766.742176865,-1623.134232179 -gdb_127386,CN1CC1C1=NNC=N1,3.90892,1.15395,1.08581,3.7596,74.93,-0.2222,0.0003,0.2225,1154.0917,0.138457,-414.178989,-414.171191,-414.170247,-414.211871,29.013,-1636.230345009,-1646.4455640201,-1655.928480028,-1520.003755538 -gdb_127387,CN1CC1C1=NNN=C1,3.92999,1.1226,1.06748,1.1201,74.97,-0.2266,-0.0114,0.2151,1167.4952,0.138463,-414.157928,-414.150104,-414.14916,-414.190896,28.988,-1623.01437796,-1633.213281737,-1642.696197745,-1506.841754263 -gdb_127388,CN1CC1C1=NOC=C1,3.84971,1.12442,1.07684,2.1014,75.33,-0.2317,-0.0189,0.2127,1168.7406,0.136709,-417.966268,-417.95844,-417.957496,-417.999312,29.235,-1663.621112859,-1673.818134109,-1683.301050117,-1547.856370012 -gdb_127389,CN1CC1C1=NOC=N1,3.95078,1.15124,1.0822,0.9301,71.21,-0.2385,-0.0341,0.2044,1139.7568,0.125236,-434.030544,-434.022885,-434.021941,-434.063469,28.059,-1555.350709999,-1564.764600017,-1573.6545200201,-1445.888667548 -gdb_127390,CN1CC1C1=NON=C1,3.94372,1.11889,1.06148,2.3485,71.64,-0.2442,-0.0519,0.1922,1156.3869,0.124605,-433.990132,-433.982418,-433.981474,-434.023141,28.32,-1529.991816291,-1539.371193314,-1548.261113317,-1420.582484596 -gdb_127391,CN1CC1C1=NON=N1,4.00871,1.14542,1.07178,2.1723,68.27,-0.2522,-0.0764,0.1758,1127.3999,0.112154,-450.033984,-450.026358,-450.025414,-450.066845,27.712,-1408.905169615,-1417.450587177,-1425.747511175,-1305.780340555 -gdb_127392,CN1Cc2cn[nH]c2C1,4.75435,1.21434,0.99223,2.4055,78.8,-0.2083,0.0245,0.2328,1176.9943,0.151212,-398.132929,-398.125377,-398.124433,-398.164865,29.015,-1755.931451813,-1767.1902182911,-1777.266130304,-1632.7338648611 -gdb_127393,CN1Cc2cnoc2C1,4.76301,1.22468,0.99991,3.3174,75.14,-0.219,-0.0096,0.2094,1155.8173,0.137942,-417.982756,-417.975364,-417.974419,-418.014651,28.066,-1673.967481251,-1684.4380964251,-1693.920384924,-1557.4817305631 -gdb_127394,CN1Cc2c(nn[nH]2)C1,4.79497,1.23819,1.01004,4.4817,75.11,-0.2174,-0.0013,0.2162,1144.106,0.13889,-414.167185,-414.159772,-414.158827,-414.199056,28.151,-1628.8232287731,-1639.280038749,-1648.762327248,-1511.962227703 -gdb_127395,CN1CC2=C(C1)N=NO2,3.04167,1.2449,0.90386,3.8522,79.85,-0.2283,-0.0671,0.1612,1232.7437,0.123688,-434.055379,-434.046943,-434.045999,-434.088766,30.238,-1570.934896014,-1579.861211539,-1588.751131542,-1461.7627627211 -gdb_127396,CN1Cc2c[nH]nc2C1,4.72081,1.23072,1.00096,2.1094,79.08,-0.2034,0.02,0.2234,1169.9086,0.150969,-398.136193,-398.12866,-398.127716,-398.168035,29.206,-1757.979641189,-1769.2503303381,-1779.326242351,-1634.723068391 -gdb_127397,CN1Cc2conc2C1,4.76809,1.22441,0.99867,3.3558,75,-0.2202,-0.0118,0.2084,1154.9144,0.137864,-417.986302,-417.978971,-417.978027,-418.018065,28.136,-1676.1926281651,-1686.701521388,-1696.184437396,-1559.624046289 -gdb_127398,CN1Cc2c(n[nH]n2)C1,4.77758,1.25563,1.02003,0.837,74.92,-0.2138,-0.007,0.2068,1136.0824,0.139331,-414.175976,-414.168596,-414.167652,-414.207757,28.091,-1634.339660392,-1644.817178165,-1654.300094173,-1517.422183512 -gdb_127399,CN1Cc2c(non2)C1,4.77104,1.24997,1.01561,4.4051,71.24,-0.234,-0.0453,0.1887,1124.1133,0.125551,-434.010527,-434.003287,-434.002343,-434.042249,27.456,-1542.789862346,-1552.466678635,-1561.356598638,-1432.572926568 -gdb_127400,CN1CCc2c1cn[nH]2,3.05726,1.62626,1.09819,2.8028,78.99,-0.1803,0.0265,0.2068,1084.145,0.151471,-398.133601,-398.126039,-398.125095,-398.165471,29.246,-1756.353137861,-1767.6056292491,-1777.681541262,-1633.1141353151 -gdb_127401,CN1CCc2c1cno2,3.08364,1.62453,1.10101,3.8486,75.31,-0.1966,-0.0068,0.1898,1068.3873,0.138237,-417.982991,-417.97561,-417.974666,-418.014813,28.217,-1674.1149458661,-1684.5924636391,-1694.075379647,-1557.5833870211 -gdb_127402,CN1CCc2c1nn[nH]2,3.0357,1.69668,1.12529,4.6826,75.44,-0.1919,0.0022,0.1942,1049.3976,0.139306,-414.171484,-414.164018,-414.163074,-414.203381,28.309,-1631.5208899641,-1641.9444419631,-1651.427357971,-1514.676204128 -gdb_127403,CN1CCc2c1nno2,3.04018,1.69464,1.12639,4.6708,72.31,-0.2056,-0.0363,0.1693,1035.2209,0.125431,-434.025851,-434.018367,-434.017423,-434.057787,28.085,-1552.405810262,-1561.9295143551,-1570.819434358,-1442.3231614101 -gdb_127404,CN1CCc2c1[nH]nc2,2.99361,1.66761,1.10688,3.3377,79.18,-0.1842,0.042,0.2262,1078.3499,0.151412,-398.136807,-398.129129,-398.128185,-398.168835,29.41,-1758.364931715,-1769.544632059,-1779.620544072,-1635.225075591 -gdb_127405,CN1CCc2c1[nH]nn2,3.05904,1.67131,1.11642,5.4041,75.79,-0.1973,0.0152,0.2124,1055.0811,0.139007,-414.171229,-414.163686,-414.162742,-414.203187,28.622,-1631.360875169,-1641.736108975,-1651.219024983,-1514.5544673821 -gdb_127406,CN1CCc2c1onc2,2.96999,1.70693,1.11688,4.1392,76.41,-0.1958,0.0129,0.2087,1057.6703,0.138346,-417.992417,-417.984877,-417.983933,-418.024468,28.386,-1680.0298457,-1690.407589542,-1699.89050555,-1563.641986416 -gdb_127407,CN1CCC2=C1ON=N2,3.19985,1.30891,0.94745,4.7523,80.43,-0.2178,-0.0557,0.1621,1184.9692,0.124703,-434.085695,-434.076991,-434.076046,-434.119706,30.189,-1589.958458858,-1598.7166019711,-1607.605894465,-1481.177891181 -gdb_127408,CN1CCc2c1n[nH]c2,2.97203,1.70097,1.11609,1.844,79.37,-0.183,0.0313,0.2143,1072.164,0.151123,-398.143999,-398.136213,-398.135269,-398.176094,29.72,-1762.877976443,-1773.9899058151,-1784.065817828,-1639.780163422 -gdb_127409,CN1CCc2c1noc2,2.98431,1.68817,1.1093,3.9299,75.39,-0.2105,0.0057,0.2162,1061.2168,0.138364,-417.9972,-417.989686,-417.988742,-418.029239,28.393,-1683.0312212471,-1693.4252803231,-1702.908196331,-1566.6358318551 -gdb_127410,CN1CCc2c1c[nH]n2,3.05996,1.63837,1.10269,2.0213,79.3,-0.1815,0.0275,0.209,1081.1793,0.151023,-398.138528,-398.130847,-398.129903,-398.170462,29.711,-1759.444874704,-1770.622692521,-1780.698604534,-1636.246032734 -gdb_127411,CN1CCc2c1n[nH]n2,3.04434,1.70614,1.12794,1.7063,75.34,-0.1969,0.0045,0.2014,1047.5032,0.139379,-414.183409,-414.175731,-414.174787,-414.215508,28.692,-1639.003934789,-1649.29445488,-1658.777370888,-1522.286005771 -gdb_127412,CN1CCc2c1con2,3.06817,1.63122,1.09903,4.0583,75.25,-0.2018,-0.002,0.1998,1068.1737,0.138129,-417.989911,-417.982498,-417.981554,-418.021739,28.459,-1678.457308146,-1688.9147456311,-1698.397661639,-1561.9295143551 -gdb_127413,CN1CCc2c1non2,3.03678,1.69199,1.11701,5.4274,71.77,-0.2252,-0.0273,0.198,1040.3135,0.12601,-434.021737,-434.01428,-434.013336,-434.0538,27.779,-1549.824238236,-1559.364885072,-1568.254805075,-1439.8212830271 -gdb_127414,CN1CCn2c1ccn2,3.12802,1.69067,1.13385,3.5564,79.32,-0.1928,0.0391,0.232,1060.704,0.151397,-398.143939,-398.136426,-398.135482,-398.175888,28.679,-1762.840325903,-1774.123565232,-1784.199477245,-1639.650896568 -gdb_127415,CN1CCn2c1ncn2,3.11983,1.75752,1.15951,4.1494,74.44,-0.2093,0.0292,0.2385,1027.2525,0.140164,-414.209506,-414.202103,-414.201159,-414.241485,27.456,-1655.380037162,-1665.843122228,-1675.326038236,-1538.586807064 -gdb_127416,CN1CCn2c1cnn2,3.16867,1.68457,1.13577,5.9092,75.07,-0.2089,0.0152,0.2241,1041.5238,0.139312,-414.177333,-414.169932,-414.168988,-414.209243,27.796,-1635.191190105,-1645.655530189,-1655.138446197,-1518.354661886 -gdb_127417,Cc1c(nn(n1)C)C#C,2.9698,1.32015,0.92454,0.8066,82.68,-0.233,-0.0174,0.2156,1235.3927,0.123446,-396.916742,-396.907574,-396.90663,-396.951891,31.856,-1620.614783544,-1629.08238999,-1637.972309993,-1512.804344781 -gdb_127418,Cc1c(nn(n1)C)C#N,2.95652,1.32885,0.92743,4.6356,76.32,-0.268,-0.04,0.228,1208.4826,0.113216,-413.020972,-413.012168,-413.011224,-413.056396,29.67,-1537.41587527,-1545.222714739,-1553.519638737,-1436.155375449 -gdb_127419,Cc1c(nn(c1C)C)C,2.32167,1.55428,0.95309,2.234,87.92,-0.2144,0.0368,0.2512,1287.932,0.181189,-383.318285,-383.307696,-383.306752,-383.354304,36.852,-2020.505561447,-2032.5248688331,-2044.379768861,-1880.121758003 -gdb_127420,Cc1c(nn(c1N)C)C,2.34245,1.57484,0.96098,2.894,84.53,-0.1984,0.044,0.2424,1256.5919,0.170494,-399.364379,-399.354027,-399.353082,-399.399659,36.556,-1900.825789949,-1912.104636715,-1923.365913229,-1766.355631321 -gdb_127421,Cc1c(nn(c1O)C)C,2.36423,1.57941,0.96406,2.4691,80.28,-0.2047,0.0466,0.2513,1235.3526,0.157738,-419.24279,-419.232455,-419.231511,-419.278601,35.73,-1836.798536643,-1847.1994983181,-1857.868406336,-1709.399149427 -gdb_127422,Cc1c(nn(n1)C)C=O,2.41814,1.43592,0.91122,3.5802,76.12,-0.252,-0.0552,0.1968,1239.4422,0.123921,-434.091671,-434.082698,-434.081754,-434.126697,30.416,-1593.708452642,-1602.297795834,-1611.187715837,-1485.5648066 -gdb_127423,Cc1c(nn(n1)C)CO,2.92006,1.22167,0.91655,1.5294,76.33,-0.2418,0.0007,0.2424,1287.027,0.147725,-435.278455,-435.26885,-435.267905,-435.31413,33.05,-1710.574473784,-1720.544336776,-1730.61962128,-1589.467119311 -gdb_127424,Cc1c(c(n(n1)C)C)N,2.3256,1.57661,0.96006,1.5619,84.45,-0.1979,0.0361,0.234,1257.8878,0.170213,-399.361466,-399.350876,-399.349932,-399.397769,36.602,-1898.997856232,-1910.1273558561,-1921.389259879,-1765.169639311 -gdb_127425,Cc1c(c(n(n1)C)N)N,2.33962,1.60052,0.9686,1.9746,80.62,-0.1942,0.0463,0.2405,1226.3405,0.160116,-415.408789,-415.398796,-415.397852,-415.443428,35.897,-1780.089293295,-1790.704235539,-1801.373143557,-1651.594275365 -gdb_127426,Cc1c(c(n(n1)C)O)N,2.33257,1.62053,0.97279,1.8674,76.34,-0.2035,0.0458,0.2493,1204.3793,0.147666,-435.28885,-435.278992,-435.278048,-435.324781,34.688,-1717.097429839,-1726.908533054,-1736.984445067,-1596.15071767 -gdb_127427,Cc1c(c(n(n1)C)C)O,2.35488,1.57992,0.96264,0.844,80.87,-0.1962,0.0336,0.2298,1235.9859,0.157683,-419.239508,-419.229139,-419.228195,-419.275189,35.81,-1834.739052105,-1845.118678474,-1855.787586492,-1707.258088719 -gdb_127428,Cc1c(c(n(n1)C)N)O,2.37347,1.59692,0.9703,1.7194,77.13,-0.1935,0.0398,0.2333,1205.6767,0.147013,-435.284476,-435.274367,-435.273423,-435.31951,35.411,-1714.352705473,-1724.006303929,-1734.082215942,-1592.843117731 -gdb_127429,Cc1c(c(n(n1)C)O)O,2.37803,1.60839,0.97342,2.0251,72.77,-0.2018,0.0419,0.2436,1184.6407,0.134623,-455.162104,-455.152303,-455.151358,-455.196982,34.349,-1649.83411262,-1658.792431104,-1668.274719603,-1534.964197607 -gdb_127430,Cc1cc(n(n1)C)C#C,3.30458,1.22949,0.90626,1.3894,87.74,-0.2265,-0.0154,0.2111,1269.9141,0.13505,-380.874367,-380.865026,-380.864081,-380.910137,32.999,-1742.628261013,-1751.876488655,-1761.358777154,-1628.830131372 -gdb_127431,Cc1cc(n(n1)C)C#N,3.31074,1.23519,0.90983,2.5445,81.2,-0.2566,-0.0386,0.2179,1241.8305,0.124843,-396.978175,-396.969197,-396.968253,-397.01419,30.803,-1659.164543941,-1667.751377097,-1676.6412971,-1551.897527972 -gdb_127432,Cc1cc(n(n1)C)C=O,2.64681,1.31995,0.89057,2.3751,81.11,-0.2496,-0.0597,0.1899,1276.5263,0.135572,-418.049958,-418.040883,-418.039939,-418.084512,31.54,-1716.137341069,-1725.551858596,-1735.034774604,-1601.320136812 -gdb_127433,Cc1cc(n(n1)C)CO,3.20449,1.14871,0.90133,1.2791,80.46,-0.2301,0.0142,0.2443,1321.2507,0.159528,-419.23413,-419.224592,-419.223648,-419.26874,34.092,-1831.364308703,-1842.265395051,-1852.934303069,-1703.211283178 -gdb_127434,CN1N=C(C)C=CC1=N,3.11733,1.42193,0.98847,2.6507,86.68,-0.1994,-0.0473,0.1522,1193.945,0.148706,-398.153649,-398.14513,-398.144186,-398.186647,32.025,-1768.933438293,-1779.585403568,-1789.661315581,-1646.402265899 -gdb_127435,Cc1ccc(=O)n(n1)C,3.14315,1.42262,0.99141,3.201,80.5,-0.2262,-0.0547,0.1714,1172.3459,0.136441,-418.059461,-418.051011,-418.050066,-418.092609,31.038,-1722.100559096,-1731.9072697481,-1741.389558247,-1606.401077185 -gdb_127436,CN1N=C(C)C=NC1=N,3.1498,1.45947,1.00983,2.9784,82.74,-0.214,-0.0691,0.1449,1159.7101,0.136861,-414.204286,-414.195832,-414.194888,-414.237525,31.039,-1652.104440182,-1661.908013289,-1671.390929297,-1536.101871424 -gdb_127437,Cc1cnc(=O)n(n1)C,3.19473,1.45723,1.01335,4.4163,76.56,-0.2437,-0.0776,0.1661,1138.5702,0.124471,-434.106849,-434.098476,-434.097531,-434.14017,30.095,-1603.232784244,-1612.198632836,-1621.08792533,-1494.019235357 -gdb_127438,Cc1nn(c(=O)n1C)C,2.5027,1.64334,1.01091,2.9604,75.92,-0.2083,0.0241,0.2324,1173.5279,0.147559,-435.326509,-435.316988,-435.316044,-435.360911,33.205,-1740.72879127,-1750.751365018,-1760.827277031,-1618.82261784 -gdb_127439,Cc1nc(n(n1)C)C#C,3.21628,1.29583,0.93448,2.6086,82.54,-0.2411,-0.0294,0.2117,1225.2798,0.12378,-396.936362,-396.927378,-396.926434,-396.970495,31.714,-1632.926510124,-1641.509578226,-1650.399498229,-1524.478522217 -gdb_127440,Cc1nc(n(n1)C)C#N,3.23031,1.30043,0.93807,3.4504,76.29,-0.2712,-0.0544,0.2168,1198.2834,0.113397,-413.037486,-413.028847,-413.027902,-413.071499,29.666,-1547.778558896,-1555.68893735,-1563.985233839,-1445.632643876 -gdb_127441,Cc1nc(n(n1)C)C=O,2.58595,1.39644,0.9172,4.1257,76.21,-0.2642,-0.0732,0.191,1233.4985,0.12382,-434.107674,-434.098682,-434.097738,-434.142514,30.502,-1603.750479169,-1612.32789969,-1621.217819693,-1495.490116453 -gdb_127442,Cc1nc(n(n1)C)CO,3.16747,1.20152,0.92463,1.3659,75.47,-0.2443,0.0033,0.2476,1278.0965,0.148195,-435.300527,-435.291169,-435.290225,-435.335079,32.908,-1724.424852432,-1734.549710147,-1744.62562216,-1602.612805352 -gdb_127443,CN1N=C(C)N=CC1=N,3.1812,1.44762,1.00729,0.7197,82.56,-0.2136,-0.0672,0.1464,1161.2435,0.136688,-414.202895,-414.194441,-414.193497,-414.235988,31.163,-1651.231575163,-1661.03514827,-1670.518064278,-1535.137390091 -gdb_127444,Cc1ncc(=O)n(n1)C,3.20739,1.44835,1.01028,2.2393,76.39,-0.2404,-0.0756,0.1648,1140.1075,0.124465,-434.106452,-434.098067,-434.097123,-434.139733,30.178,-1602.983663171,-1611.941981655,-1620.831901658,-1493.745013924 -gdb_127445,Cc1cc(nn1C)C#C,3.89963,1.09853,0.8664,3.3847,87.19,-0.2205,0.0015,0.2219,1316.4627,0.135172,-380.871406,-380.862262,-380.861318,-380.905547,32.96,-1740.770206864,-1750.142053779,-1759.624969787,-1625.949865062 -gdb_127446,Cc1cc(nn1C)C#N,3.89423,1.10237,0.86853,7.219,80.45,-0.255,-0.0214,0.2336,1286.0001,0.125095,-396.977612,-396.968902,-396.967957,-397.011428,30.704,-1658.811256374,-1667.5662619421,-1676.455554436,-1550.164348114 -gdb_127447,Cn1c(cc(n1)C#C)N,3.99431,1.10613,0.87265,3.9691,83.65,-0.2098,0.0044,0.2142,1281.4475,0.124437,-396.917275,-396.908355,-396.907411,-396.950826,32.718,-1620.949245841,-1629.572474519,-1638.462394522,-1512.136047696 -gdb_127448,Cn1c(cc(n1)C#N)N,3.99514,1.1101,0.87501,7.673,77.05,-0.2313,-0.018,0.2133,1250.7655,0.114281,-413.023792,-413.015281,-413.014337,-413.057126,30.514,-1539.18545065,-1547.176150256,-1555.473074254,-1436.613457019 -gdb_127449,Cn1c(cc(n1)C#C)O,4.04732,1.10816,0.8748,3.2526,79.14,-0.2171,0.0006,0.2177,1257.699,0.111821,-416.79521,-416.786411,-416.785467,-416.82907,31.79,-1556.623298251,-1564.433902774,-1572.730826772,-1454.74156452 -gdb_127450,Cn1c(cc(n1)C#N)O,4.06041,1.11089,0.87709,6.7171,72.66,-0.243,-0.0221,0.221,1227.4168,0.10162,-432.901158,-432.892721,-432.891777,-432.93563,29.53,-1474.502450439,-1481.651032967,-1489.35496096,-1379.382126183 -gdb_127451,Cc1cc(nn1C)C=O,3.69853,1.10154,0.85789,6.0302,80.4,-0.2407,-0.0398,0.201,1315.4674,0.135595,-418.048558,-418.039581,-418.038637,-418.082718,31.475,-1715.258828469,-1724.734841878,-1734.217757886,-1600.194385666 -gdb_127452,Cn1c(cc(n1)C=O)N,3.77145,1.10984,0.86371,6.6378,77.03,-0.2226,-0.0378,0.1848,1279.6528,0.124824,-434.094419,-434.085667,-434.084723,-434.128011,31.259,-1595.432847374,-1604.160870055,-1613.050790058,-1486.389353426 -gdb_127453,Cn1c(cc(n1)C=O)O,3.82134,1.11151,0.86576,5.9461,72.66,-0.2334,-0.0416,0.1919,1255.2518,0.112107,-453.972176,-453.963477,-453.962533,-454.006541,30.335,-1530.995203182,-1538.867931096,-1547.164855094,-1429.174337824 -gdb_127454,Cc1nc(nn1C)C=O,3.6539,1.14118,0.87919,6.5019,75.41,-0.2491,-0.0477,0.2013,1275.8466,0.123953,-434.112729,-434.103758,-434.102814,-434.14784,30.412,-1606.922537164,-1615.513135374,-1624.403055377,-1498.832229387 -gdb_127455,Cn1c(nc(n1)C=O)N,3.75159,1.15149,0.88717,6.719,72.36,-0.2406,-0.0454,0.1952,1239.7676,0.11357,-450.163795,-450.155264,-450.15432,-450.197327,30.027,-1490.362740414,-1498.340262331,-1506.637186329,-1387.658969893 -gdb_127456,Cn1c(nc(n1)C=O)O,3.7968,1.15464,0.89037,5.2505,68,-0.2527,-0.0529,0.1999,1216.4197,0.101297,-470.043734,-470.035443,-470.034499,-470.077608,28.693,-1427.29432086,-1434.533892193,-1442.237820186,-1331.54272255 -gdb_127457,Cn1c(nc(n1)CN)O,3.44062,1.11073,0.88855,3.3848,71.43,-0.2285,0.0263,0.2548,1302.0311,0.137776,-451.352876,-451.343734,-451.342789,-451.387672,32.204,-1608.670149729,-1618.041369135,-1627.523657634,-1493.388588812 -gdb_127458,CN1N=C(CN)OC1=N,3.50044,1.13723,0.87155,1.1983,73.32,-0.2079,0.0102,0.2181,1304.7759,0.136588,-451.331949,-451.32265,-451.321705,-451.367139,32.355,-1595.538268886,-1604.810969379,-1614.293257878,-1480.503946515 -gdb_127459,Cc1cc(nn1C)CO,3.43633,1.05569,0.83765,1.7124,80.59,-0.2252,0.0296,0.2548,1393.6574,0.158852,-419.23097,-419.22112,-419.220175,-419.266733,34.332,-1829.381380263,-1840.086683803,-1850.754964312,-1701.951872615 -gdb_127460,Cn1c(cc(n1)CO)N,3.52164,1.06067,0.84308,1.9613,77.11,-0.2029,0.0371,0.24,1358.5962,0.148131,-435.277067,-435.267452,-435.266508,-435.312147,34.081,-1709.703491292,-1719.667079194,-1729.742991207,-1588.222768964 -gdb_127461,Cn1c(cc(n1)CO)O,3.56844,1.06372,0.84442,1.7498,72.75,-0.2119,0.0369,0.2487,1334.2903,0.135498,-455.155491,-455.145971,-455.145027,-455.191018,33.193,-1645.684395603,-1654.819044116,-1664.301960124,-1531.221733931 -gdb_127462,Cc1nc(nn1C)CO,3.36822,1.12722,0.87081,4.9136,75.21,-0.246,0.0063,0.2523,1329.5048,0.147799,-435.300669,-435.291063,-435.290119,-435.336692,32.937,-1724.51395871,-1734.483194193,-1744.559106206,-1603.624977369 -gdb_127463,Cn1c(nc(n1)CO)N,3.48485,1.12896,0.87899,5.0588,71.66,-0.2264,0.0228,0.2492,1294.7575,0.137342,-451.35099,-451.341796,-451.340852,-451.385504,32.599,-1607.486667755,-1616.825256693,-1626.308172701,-1492.0281493 -gdb_127464,Cn1c(nc(n1)CO)O,3.51984,1.12692,0.88275,3.7946,67.5,-0.2402,0.0211,0.2613,1272.9715,0.125002,-471.23095,-471.221989,-471.221045,-471.265509,31.375,-1544.43142589,-1553.027671681,-1561.917591684,-1435.738709473 -gdb_127465,Cn1c(=O)[nH]c(n1)CO,3.55027,1.10611,0.87967,2.4378,68.74,-0.2185,0.005,0.2234,1280.1918,0.125071,-471.245643,-471.236773,-471.235829,-471.279931,31.262,-1553.651415627,-1562.304764737,-1571.19468474,-1444.788644271 -gdb_127466,CN1N=C(CO)OC1=N,3.52488,1.14822,0.87637,0.7318,69.89,-0.2137,0.0037,0.2174,1272.3251,0.123585,-471.207895,-471.198684,-471.19774,-471.242903,31.664,-1529.964205895,-1538.403574436,-1547.293494439,-1421.553241019 -gdb_127467,Cn1c(=O)oc(n1)CO,3.56118,1.14844,0.87876,2.1925,64.48,-0.2432,-0.0028,0.2404,1250.3812,0.112089,-491.117124,-491.108328,-491.107383,-491.151268,30.23,-1485.275524951,-1493.086756983,-1501.3830534721,-1383.059956432 -gdb_127468,Cn1nc(c(n1)N)C#C,3.11099,1.3205,0.93328,1.5207,80.61,-0.209,-0.0145,0.1946,1201.9452,0.112931,-412.965914,-412.957185,-412.956241,-412.999648,31.651,-1502.866484748,-1510.720387392,-1519.01731139,-1400.545494717 -gdb_127469,Cn1nc(c(n1)N)C#N,3.09505,1.33043,0.93666,4.7452,74.12,-0.2343,-0.0365,0.1977,1174.4306,0.102759,-429.070735,-429.062435,-429.061491,-429.104071,29.488,-1420.038434293,-1427.272358045,-1434.976286038,-1323.845069647 -gdb_127470,Cc1c(n(nc1N)C)C,2.33918,1.57765,0.96085,1.9742,84.71,-0.1886,0.039,0.2276,1252.4238,0.170636,-399.366414,-399.356079,-399.355135,-399.401909,36.499,-1902.102770764,-1913.392285183,-1924.654189206,-1767.767526571 -gdb_127471,Cc1c(nn(c1N)C)N,2.36709,1.59493,0.96847,2.9608,81.23,-0.1853,0.0484,0.2337,1221.6516,0.159923,-415.412611,-415.402525,-415.401581,-415.447385,36.181,-1782.487632693,-1793.0442166,-1803.713124618,-1654.077328478 -gdb_127472,Cc1c(nn(c1O)C)N,2.38717,1.60153,0.97186,2.3386,77.01,-0.1906,0.0493,0.2399,1200.1427,0.147285,-435.291504,-435.281471,-435.280526,-435.326722,35.316,-1718.762838725,-1728.464127865,-1738.539412369,-1597.368712639 -gdb_127473,Cn1nc(c(n1)N)C=O,2.48986,1.44003,0.91846,4.2699,74.21,-0.2319,-0.0505,0.1814,1205.9139,0.113312,-450.141359,-450.132787,-450.131842,-450.175047,30.208,-1476.28394849,-1484.235742538,-1492.532039027,-1373.678069373 -gdb_127474,Cn1nc(c(n1)N)CO,3.20396,1.2153,0.92566,1.6467,73.62,-0.2065,0.0061,0.2126,1249.0365,0.137408,-451.328702,-451.319595,-451.318651,-451.36364,32.467,-1593.500747163,-1602.893929384,-1612.376845392,-1478.308292524 -gdb_127475,Cc1c(c(nn1C)N)N,2.37771,1.58663,0.96799,2.7128,81.36,-0.1797,0.0385,0.2182,1221.6767,0.159883,-415.409472,-415.399341,-415.398397,-415.444522,36.142,-1780.517881942,-1791.046227944,-1801.715135962,-1652.280770211 -gdb_127476,Cn1c(c(c(n1)N)N)N,2.3803,1.61163,0.97575,2.3483,78.09,-0.1744,0.0393,0.2137,1192.072,0.149302,-431.45415,-431.444329,-431.443385,-431.488543,35.633,-1659.9495577,-1669.783251239,-1679.859163252,-1537.677546523 -gdb_127477,Cn1c(c(c(n1)N)N)O,2.35718,1.64288,0.98057,2.126,73.03,-0.1916,0.0562,0.2477,1169.0038,0.137354,-451.337303,-451.327893,-451.326949,-451.37154,34.235,-1598.897952072,-1608.100999066,-1617.583915074,-1483.265613624 -gdb_127478,Cc1c(c(nn1C)N)O,2.40703,1.58463,0.97099,0.9216,77.11,-0.1927,0.0336,0.2263,1201.3616,0.147362,-435.287286,-435.277287,-435.276343,-435.322762,34.995,-1716.116005763,-1725.838630209,-1735.914542222,-1594.883776999 -gdb_127479,Cn1c(c(c(n1)N)O)N,2.40101,1.61596,0.97803,1.7172,73.59,-0.1899,0.0466,0.2365,1170.4562,0.136698,-451.332846,-451.323172,-451.322228,-451.367025,34.833,-1596.101144459,-1605.138529077,-1614.621445085,-1480.432410489 -gdb_127480,Cn1c(cc(n1)N)C#C,3.33357,1.24557,0.91305,1.3403,84.52,-0.2011,-0.0134,0.1877,1229.5142,0.124571,-396.9226,-396.913676,-396.912731,-396.956506,32.703,-1624.290731266,-1632.911449908,-1641.800742402,-1515.700298816 -gdb_127481,Cn1c(cc(n1)N)C#N,3.34098,1.25195,0.91695,3.3061,78.15,-0.2197,-0.0362,0.1835,1201.1684,0.114346,-413.02664,-413.018098,-413.017154,-413.06036,30.555,-1540.972596282,-1548.943843109,-1557.240767107,-1438.642821125 -gdb_127482,Cn1c(cc(n1)N)C=O,2.67426,1.33746,0.89759,2.7813,78.27,-0.2121,-0.0575,0.1547,1235.9926,0.124906,-434.098442,-434.089641,-434.088697,-434.132644,31.303,-1597.957316081,-1606.654590821,-1615.544510824,-1489.296602623 -gdb_127483,Cn1c(cc(n1)N)CO,3.24199,1.15956,0.90496,1.6633,77.1,-0.1967,0.0171,0.2139,1281.5937,0.148936,-435.282196,-435.272972,-435.272027,-435.316102,33.81,-1712.921984953,-1723.130928874,-1733.206213378,-1590.704567059 -gdb_127484,Cn1c(=O)ccc(n1)N,3.17645,1.44202,0.99922,4.1418,77.25,-0.2054,-0.0515,0.1539,1134.0292,0.125799,-434.110688,-434.102458,-434.101514,-434.143611,30.735,-1605.641791295,-1614.697373674,-1623.587293677,-1496.178493826 -gdb_127485,CN1N=C(N)C=NC1=N,3.18417,1.47857,1.01754,3.996,79.61,-0.1962,-0.0665,0.1297,1122.0963,0.126078,-430.253861,-430.245615,-430.244671,-430.286754,30.834,-1534.609027513,-1543.653942239,-1552.543862242,-1424.766714608 -gdb_127486,Cn1c(=O)ncc(n1)N,3.23144,1.47746,1.02158,5.36,73.66,-0.2189,-0.0739,0.145,1100.3845,0.113763,-450.157306,-450.149173,-450.148229,-450.190222,29.871,-1486.290834513,-1494.518105012,-1502.81502901,-1383.200518448 -gdb_127487,Cn1c(nn(c1=O)C)N,2.53618,1.66635,1.02053,3.6537,72.29,-0.1968,0.0432,0.24,1138.4495,0.136998,-451.375383,-451.366128,-451.365184,-451.409348,32.792,-1622.793494792,-1632.093805681,-1641.576721689,-1506.990473896 -gdb_127488,Cn1c(nc(n1)N)C#C,3.24403,1.3173,0.94327,2.1279,79.55,-0.211,-0.0267,0.1844,1183.9348,0.113382,-412.9878,-412.979244,-412.9783,-413.020917,31.383,-1516.600146722,-1524.562608423,-1532.859532421,-1413.891983638 -gdb_127489,Cn1c(nc(n1)N)C#N,3.2618,1.32252,0.94736,3.8149,73.44,-0.2321,-0.051,0.1811,1156.486,0.102989,-429.089363,-429.081164,-429.08022,-429.122289,29.378,-1431.727671945,-1439.024974106,-1446.728902099,-1335.277028609 -gdb_127490,Cn1c(nc(n1)N)C=O,3.53173,1.26638,0.93841,2.0659,73.47,-0.2252,-0.0713,0.1539,1176.8517,0.113965,-450.168794,-450.160435,-450.15949,-450.201869,30.003,-1493.499657905,-1501.58511137,-1509.881407859,-1390.509115771 -gdb_127491,Cn1c(nc(n1)N)CO,3.20707,1.21649,0.93011,1.5036,72.18,-0.2077,0.007,0.2147,1237.2048,0.137722,-451.351509,-451.342512,-451.341568,-451.385312,32.589,-1607.812344926,-1617.274553137,-1626.757469145,-1491.907667572 -gdb_127492,CN1N=C(N)N=CC1=N,3.22198,1.46954,1.01664,2.0981,79.36,-0.1922,-0.065,0.1272,1121.9833,0.126094,-430.256357,-430.248131,-430.247187,-430.289112,30.935,-1536.175289977,-1545.232754883,-1554.122674886,-1426.24638083 -gdb_127493,Cn1c(=O)cnc(n1)N,3.24838,1.47162,1.02014,3.2848,73.4,-0.2127,-0.0721,0.1406,1100.3311,0.113846,-450.161138,-450.15294,-450.151996,-450.194676,29.934,-1488.695449001,-1496.881931415,-1505.178855413,-1385.995443534 -gdb_127494,Cc1nc(nn1C)C#C,3.82703,1.14601,0.89179,3.735,82.24,-0.2344,-0.0123,0.2221,1272.8683,0.123613,-396.933911,-396.924812,-396.923867,-396.969808,31.776,-1631.388485565,-1639.899390132,-1648.788682626,-1524.047423534 -gdb_127495,Cc1nc(nn1C)C#N,3.85095,1.1471,0.89378,7.6929,75.58,-0.27,-0.035,0.2349,1243.6724,0.113321,-413.037792,-413.0291,-413.028156,-413.072588,29.649,-1547.97057665,-1555.847697127,-1564.144621125,-1446.316001177 -gdb_127496,Cn1c(nc(n1)C#C)N,3.95863,1.15348,0.89959,4.0804,78.65,-0.2207,-0.0063,0.2144,1237.1257,0.113188,-412.984299,-412.975664,-412.97472,-413.017556,31.401,-1514.403237713,-1522.316126203,-1530.613050201,-1411.782925889 -gdb_127497,Cn1c(nc(n1)C#N)N,3.95801,1.1574,0.9018,8.0783,72.22,-0.247,-0.0302,0.2168,1207.7639,0.102883,-429.088595,-429.080333,-429.079389,-429.121682,29.318,-1431.245745033,-1438.503514127,-1446.20744212,-1334.896130646 -gdb_127498,Cn1c(nc(n1)C#C)O,4.0025,1.1568,0.90254,2.6625,74.3,-0.2311,-0.0132,0.2179,1213.827,0.100857,-432.864469,-432.856068,-432.855124,-432.897885,30.137,-1451.479772738,-1458.65094559,-1466.354873583,-1355.696798978 -gdb_127499,Cn1c(nc(n1)C#N)O,4.00155,1.16038,0.90468,6.6259,67.97,-0.2626,-0.0384,0.2242,1184.8772,0.090573,-448.967782,-448.959759,-448.958815,-449.001102,27.992,-1367.705438711,-1374.224629712,-1381.3355617,-1278.239598054 -gdb_127500,Cn1c(=O)[nH]c(n1)C#C,4.0429,1.15025,0.90058,2.298,76.6,-0.2203,-0.0353,0.185,1213.7656,0.100948,-432.879353,-432.871022,-432.870078,-432.912466,30.037,-1460.819616694,-1468.034715176,-1475.738643169,-1364.846507707 -gdb_127501,Cn1c(=O)[nH]c(n1)C=O,3.77298,1.15142,0.88716,1.3624,70.88,-0.2378,-0.0794,0.1584,1216.2055,0.101051,-470.053756,-470.045501,-470.044557,-470.087089,28.793,-1433.583216058,-1440.845377715,-1448.549305708,-1337.492135379 -gdb_127502,Cn1nc(c(n1)O)C#C,3.05567,1.33324,0.93372,2.1277,76.22,-0.2236,-0.0197,0.2039,1184.7901,0.100602,-432.841384,-432.83296,-432.832016,-432.87498,30.26,-1436.993727473,-1444.150467618,-1451.854395611,-1341.323705333 -gdb_127503,Cn1nc(c(n1)O)C#N,3.04745,1.34243,0.93745,6.0245,69.75,-0.2561,-0.0431,0.2129,1157.0781,0.090482,-448.94529,-448.937321,-448.936377,-448.978408,28.006,-1353.591506283,-1360.14458277,-1367.255514758,-1263.998908808 -gdb_127504,Cc1c(n(nc1O)C)C,2.34372,1.58706,0.96359,2.3102,80.35,-0.2023,0.0336,0.2359,1229.0656,0.158244,-419.247008,-419.236877,-419.235933,-419.282987,35.315,-1839.445369605,-1849.974343116,-1860.643251134,-1712.151403901 -gdb_127505,Cc1c(n(nc1O)C)N,2.37246,1.60564,0.97158,2.7116,76.86,-0.1983,0.0436,0.2419,1197.8245,0.147758,-435.293735,-435.283998,-435.283054,-435.328143,34.943,-1720.162811304,-1730.049843108,-1740.125755121,-1598.260402928 -gdb_127506,Cc1c(nn(c1O)C)O,2.39284,1.6115,0.97479,1.9124,72.68,-0.2039,0.0476,0.2515,1176.7415,0.134951,-455.172418,-455.162626,-455.161681,-455.207781,34.108,-1656.306240446,-1665.270206511,-1674.75249501,-1541.740667298 -gdb_127507,Cn1nc(c(n1)O)C=O,2.5202,1.43858,0.92115,4.8153,69.43,-0.2495,-0.0541,0.1954,1185.1297,0.101107,-470.018801,-470.010555,-470.009611,-470.052298,28.763,-1411.648638963,-1418.916448201,-1426.620376194,-1315.66046976 -gdb_127508,Cn1nc(c(n1)O)CO,2.6738,1.28303,0.92689,2.7932,69.32,-0.23,-0.0042,0.2258,1240.7037,0.124645,-471.20338,-471.194314,-471.193369,-471.23853,31.534,-1527.13100276,-1535.661360106,-1544.5506526,-1418.809144162 -gdb_127509,Cc1c(c(nn1C)O)N,2.33793,1.61178,0.97076,1.2695,76.37,-0.2056,0.0335,0.2391,1199.4549,0.147685,-435.289904,-435.280044,-435.2791,-435.325017,34.831,-1717.758824325,-1727.568672522,-1737.644584535,-1596.298809794 -gdb_127510,Cn1c(c(c(n1)O)N)N,2.36472,1.63375,0.97907,1.6816,72.82,-0.1963,0.0472,0.2435,1167.6879,0.137444,-451.338014,-451.328664,-451.32772,-451.371734,34.228,-1599.344110971,-1608.584808505,-1618.067724513,-1483.38735037 -gdb_127511,Cn1c(c(c(n1)O)N)O,2.35951,1.65418,0.98353,0.8338,68.64,-0.2046,0.0512,0.2558,1145.6279,0.125142,-471.218207,-471.209112,-471.208168,-471.252186,32.94,-1536.435078703,-1544.947238288,-1553.837158291,-1427.378407066 -gdb_127512,Cc1c(c(nn1C)O)O,2.38951,1.60783,0.97325,1.2721,72.97,-0.1921,0.0321,0.2241,1177.0403,0.134749,-455.167008,-455.157223,-455.156279,-455.201705,34.401,-1652.911416756,-1661.879775384,-1671.362691392,-1537.927922614 -gdb_127513,Cn1c(c(c(n1)O)O)N,2.41877,1.62154,0.98024,1.1135,69.32,-0.19,0.0394,0.2293,1147.3484,0.124052,-471.212451,-471.202853,-471.201909,-471.246633,34.051,-1532.823136899,-1541.019659457,-1549.90957946,-1423.893849589 -gdb_127514,Cn1c(cc(n1)O)C#C,3.35523,1.24795,0.91487,1.9839,79.59,-0.2185,-0.0195,0.1991,1203.3516,0.112313,-416.802253,-416.793678,-416.792734,-416.83585,31.352,-1561.042844138,-1568.994010677,-1577.290934675,-1458.99607554 -gdb_127515,Cn1c(cc(n1)O)C#N,3.36463,1.2539,0.91878,3.0784,73.31,-0.2404,-0.0431,0.1972,1175.3122,0.102075,-432.905424,-432.897243,-432.896298,-432.938741,29.182,-1477.179403833,-1484.488628665,-1492.191929149,-1381.334306682 -gdb_127516,Cn1c(cc(n1)O)C=O,2.68984,1.33948,0.89929,3.632,73.36,-0.2322,-0.0635,0.1687,1210.5987,0.112632,-453.977319,-453.968858,-453.967914,-454.011299,29.942,-1534.222481969,-1542.244557025,-1550.541481023,-1432.160025646 -gdb_127517,Cn1c(cc(n1)O)CO,2.49206,1.31894,0.87253,3.809,72.32,-0.2075,0.0297,0.2372,1276.8532,0.135648,-455.157168,-455.147802,-455.146858,-455.19239,32.911,-1646.736728196,-1655.968013095,-1665.450929103,-1532.082676279 -gdb_127518,CN1N=C(O)C=CC1=N,3.15988,1.44696,0.99862,1.8351,78,-0.194,-0.0515,0.1425,1130.4353,0.125752,-434.085481,-434.077495,-434.076551,-434.117961,30.409,-1589.824171932,-1599.032866507,-1607.92278651,-1480.082887976 -gdb_127519,Cn1c(=O)ccc(n1)O,3.18495,1.44881,1.00202,2.8053,72.3,-0.2188,-0.0587,0.1601,1108.6773,0.113541,-453.991695,-453.983793,-453.982849,-454.024444,29.332,-1543.243551353,-1551.61640394,-1559.913327938,-1440.408631451 -gdb_127520,CN1N=C(O)N(C)C1=N,2.51339,1.67883,1.02118,1.9503,72.56,-0.1834,0.0522,0.2356,1134.7821,0.136007,-451.341583,-451.33205,-451.331106,-451.377315,33.05,-1601.583690592,-1610.709553979,-1620.192469987,-1486.889478099 -gdb_127521,Cn1c(nn(c1=O)C)O,2.55196,1.67264,1.02348,2.8008,68.01,-0.2057,0.044,0.2496,1116.2609,0.124646,-471.254711,-471.245688,-471.244744,-471.28866,31.605,-1559.341667239,-1567.899007472,-1576.788927475,-1450.266170332 -gdb_127522,Cn1c(nc(n1)O)C#C,3.24631,1.32202,0.94505,2.9852,74.65,-0.2309,-0.0352,0.1957,1159.2325,0.101147,-432.865158,-432.856933,-432.855989,-432.898081,29.912,-1451.912126439,-1459.193740875,-1466.897668868,-1355.819790742 -gdb_127523,Cn1c(nc(n1)O)C#N,3.26528,1.32652,0.94896,1.9073,68.64,-0.2567,-0.0604,0.1963,1132.2893,0.090742,-448.965603,-448.957736,-448.956791,-448.998344,27.869,-1366.3380966,-1372.955179005,-1380.065483484,-1276.508928232 -gdb_127524,Cn1c(nc(n1)O)C=O,2.57598,1.44022,0.92918,3.0928,69.11,-0.2501,-0.0767,0.1734,1166.8569,0.101183,-470.036863,-470.028572,-470.027628,-470.071242,28.675,-1422.982706521,-1430.222277854,-1437.926205847,-1327.548000256 -gdb_127525,Cn1c(nc(n1)O)CO,3.21739,1.21893,0.9314,2.2437,67.61,-0.2293,-0.0014,0.2279,1211.8249,0.125431,-471.229067,-471.220383,-471.219439,-471.262679,31.197,-1543.249826443,-1552.019892227,-1560.90981223,-1433.962859003 -gdb_127526,CN1N=C(O)N=CC1=N,3.24981,1.47159,1.01932,1.6938,74.51,-0.2059,-0.0762,0.1297,1098.3251,0.113777,-450.133414,-450.12551,-450.124566,-450.165934,29.508,-1471.298389485,-1479.669359545,-1487.966283543,-1367.959579856 -gdb_127527,Cn1c(=O)cnc(n1)O,3.27623,1.47365,1.02293,1.3938,68.72,-0.2303,-0.0841,0.1463,1076.8702,0.101619,-470.037849,-470.030044,-470.0291,-470.070691,28.393,-1423.601430395,-1431.145971102,-1438.849899095,-1327.202242797 -gdb_127528,CN1N=C(OC1=N)C#C,4.01976,1.17586,0.91502,1.4061,79.48,-0.2136,-0.0439,0.1697,1205.3732,0.099877,-432.841354,-432.832867,-432.831923,-432.875334,30.096,-1436.974902203,-1444.092109281,-1451.796037274,-1341.545843519 -gdb_127529,CN1N=C(OC1=N)C#N,4.01225,1.17847,0.91622,3.0975,73.05,-0.2387,-0.0703,0.1684,1178.2055,0.089401,-448.939296,-448.931132,-448.930188,-448.973646,28.095,-1349.830217337,-1356.260929569,-1363.371861557,-1261.01071095 -gdb_127530,CN1N=C(OC1=N)C=O,3.75839,1.17314,0.89917,1.8868,73.57,-0.2312,-0.085,0.1463,1210.8443,0.100077,-470.017579,-470.009151,-470.008207,-470.052439,28.825,-1410.881822965,-1418.035425565,-1425.739353558,-1315.748948529 -gdb_127531,Cn1c(=O)oc(n1)C#C,4.07143,1.17716,0.91846,2.6854,72.96,-0.2397,-0.0506,0.1892,1183.9919,0.088345,-452.749583,-452.741494,-452.74055,-452.782599,28.666,-1391.658712259,-1398.137115175,-1405.248047163,-1302.362299032 -gdb_127532,Cn1c(=O)oc(n1)C#N,4.05961,1.17975,0.91944,3.8277,66.7,-0.2684,-0.0783,0.1901,1157.3534,0.077835,-468.846315,-468.838558,-468.837614,-468.87919,26.735,-1303.754741503,-1309.552297154,-1316.070233137,-1220.747223474 -gdb_127533,Cn1c(=O)oc(n1)C=O,3.79361,1.1751,0.90233,1.6544,66.58,-0.2602,-0.0923,0.1678,1188.8659,0.088499,-489.925035,-489.917006,-489.916061,-489.958273,27.489,-1365.080568564,-1371.595994511,-1378.70629899,-1275.667438663 -gdb_127534,Cn1nc2c(n1)CCC2,4.58541,1.24671,1.01002,0.4091,80.15,-0.2341,-0.0008,0.2334,1184.2649,0.151048,-398.148754,-398.141,-398.140055,-398.181515,28.766,-1765.861781738,-1776.9937913981,-1787.069075902,-1643.181889711 -gdb_127535,Cn1c(=O)n2c(n1)CC2,3.40839,1.52555,1.07547,3.5524,72.91,-0.2107,0.0203,0.2311,1083.9344,0.125896,-434.073099,-434.065002,-434.064058,-434.107784,28.468,-1582.054355494,-1591.19339657,-1600.083316573,-1473.696728883 -gdb_127536,Cn1nc2c(n1)NCC2,4.74825,1.27199,1.02936,1.5038,77.56,-0.1979,0.0056,0.2035,1146.3747,0.139648,-414.187459,-414.179816,-414.178872,-414.219914,28.387,-1641.545346239,-1651.857829145,-1661.340745153,-1525.050810425 -gdb_127537,Cn1nc2c(n1)OCC2,4.81768,1.28676,1.03668,1.6999,73.04,-0.216,-0.0019,0.2142,1123.2146,0.126923,-434.061629,-434.053981,-434.053037,-434.094673,27.362,-1574.856827264,-1584.2776198811,-1593.167539884,-1465.469458384 -gdb_127538,Cn1nc2c(n1)CNC2,4.78694,1.24145,1.01057,1.1046,76,-0.2311,-0.005,0.2261,1159.0292,0.139674,-414.180207,-414.172395,-414.17145,-414.213562,28.173,-1636.994650971,-1647.201084856,-1656.683373355,-1521.064873257 -gdb_127539,Cn1nc2c(n1)COC2,4.93872,1.24264,1.012,1.5981,72.87,-0.2397,-0.0121,0.2276,1137.2722,0.126645,-434.057691,-434.049971,-434.049026,-434.09098,27.254,-1572.385696822,-1581.761308791,-1590.650601285,-1463.152067647 -gdb_127540,Cn1nc2c(n1)nc[nH]2,5.43092,1.36895,1.1012,3.3732,71.62,-0.2338,-0.0239,0.2099,1029.4954,0.104828,-429.055101,-429.048166,-429.047222,-429.08685,25.581,-1410.227958587,-1418.318432124,-1426.022360117,-1313.038737158 -gdb_127541,Cn1nc2c(n1)ocn2,5.51075,1.38193,1.11285,1.3815,67,-0.2523,-0.0409,0.2115,1006.546,0.092366,-448.920127,-448.913497,-448.912553,-448.951769,24.079,-1337.801497316,-1345.194808354,-1352.305740342,-1247.282696557 -gdb_127542,Cn1nc2c(n1)OCO2,5.05773,1.33034,1.07227,0.817,65.79,-0.2144,-0.0062,0.2082,1058.5212,0.102664,-469.970633,-469.963303,-469.962359,-470.002942,26.06,-1381.422785451,-1389.265392933,-1396.969320926,-1284.689135556 -gdb_127543,CN1N=C2ON=NC2=N1,3.2204,1.37912,0.97152,4.7806,76.06,-0.2274,-0.0955,0.1319,1104.871,0.077565,-464.941949,-464.934345,-464.9334,-464.974638,26.484,-1202.89082737,-1208.783764389,-1215.301072863,-1119.406402501 -gdb_127544,CN1N=CC(=N)C(C)=N1,3.05907,1.45889,1.00018,2.3757,85.13,-0.212,-0.0367,0.1753,1166.6813,0.136477,-414.17945,-414.170831,-414.169887,-414.213322,31.218,-1636.519626658,-1646.21966078,-1655.702576788,-1520.914271097 -gdb_127545,CN1N=CC(=N)C(N)=N1,3.24792,1.46238,1.01501,1.7097,83.25,-0.1928,-0.0305,0.1623,1126.9456,0.125978,-430.241492,-430.233099,-430.232155,-430.274634,31.092,-1526.847368692,-1535.800039595,-1544.689959598,-1417.161305528 -gdb_127546,CN1N=CC(=N)C=C1N,3.18255,1.41072,0.98507,5.1317,84.78,-0.1898,-0.0214,0.1685,1165.3424,0.138119,-414.193695,-414.185386,-414.184442,-414.226394,31.641,-1645.458492363,-1655.353054275,-1664.835970283,-1529.117068745 -gdb_127547,CN1N=CC(=N)C=C1O,3.24924,1.41053,0.98968,3.7466,80.11,-0.1977,-0.0267,0.1709,1142.7872,0.125522,-434.074306,-434.066113,-434.065169,-434.107207,30.577,-1582.811758857,-1591.890559069,-1600.780479072,-1473.33465619 -gdb_127548,CN1N=CC(=N)N=C1C,3.10084,1.46753,1.0087,5.1673,82.72,-0.2187,-0.0399,0.1788,1153.5788,0.136892,-414.198993,-414.19047,-414.189526,-414.232655,30.999,-1648.783035045,-1658.543310031,-1668.026226039,-1533.045902594 -gdb_127549,CN1N=CC(=N)N=C1O,3.25651,1.48858,1.02821,4.1695,74.52,-0.2228,-0.0388,0.184,1093.9704,0.114361,-450.147207,-450.139195,-450.138251,-450.180623,29.038,-1479.953621122,-1488.25682021,-1496.553744208,-1377.177059557 -gdb_127550,CN1N=CC(=N)NC1=O,3.29238,1.46996,1.02274,2.4057,74.14,-0.2425,-0.0577,0.1848,1098.4686,0.114634,-450.170538,-450.162543,-450.161598,-450.203829,28.937,-1494.594033601,-1502.907900342,-1511.204196831,-1391.739033411 -gdb_127551,CN1N=CC(=N)OC1=O,3.30212,1.51155,1.04369,1.9948,70.36,-0.2567,-0.071,0.1857,1068.0341,0.101343,-470.037714,-470.02977,-470.028825,-470.071203,28.078,-1423.51671668,-1430.974033636,-1438.67733412,-1327.523527405 -gdb_127552,CC(=O)c1cnn(n1)C,4.04371,1.10657,0.87837,3.6003,74.45,-0.2514,-0.0472,0.2043,1280.1177,0.124264,-434.099828,-434.090984,-434.09004,-434.135023,30.135,-1598.827043555,-1607.497335408,-1616.387255411,-1490.789446534 -gdb_127553,Cn1ncc(n1)C(=N)N,4.16702,1.12383,0.89101,3.4268,75.77,-0.2328,-0.0197,0.2131,1259.8425,0.126415,-430.267145,-430.258567,-430.257623,-430.301562,30.622,-1542.944857069,-1551.781438807,-1560.67135881,-1434.05886788 -gdb_127554,Cn1ncc(n1)C(=O)N,4.26601,1.10943,0.88547,4.2369,70.15,-0.2535,-0.029,0.2245,1244.5026,0.113954,-450.171901,-450.163205,-450.16226,-450.206614,29.877,-1495.449328368,-1503.3233113,-1511.619607789,-1393.486645976 -gdb_127555,Cn1ncc(n1)C2CC2,5.38643,0.95981,0.87563,0.3526,80.63,-0.2331,0.0046,0.2377,1356.5165,0.149359,-398.127121,-398.118695,-398.117751,-398.161847,30.138,-1752.286879541,-1762.997203153,-1773.073115166,-1630.840042699 -gdb_127556,CN1N=CC(=N1)C1CN1,4.16695,1.09003,0.92617,1.8892,76.56,-0.2305,-0.0091,0.2214,1263.1674,0.138541,-414.16823,-414.160035,-414.15909,-414.202616,28.946,-1629.478975678,-1639.445073616,-1648.927362115,-1514.196159743 -gdb_127557,CN1N=CC(=N1)C1CO1,4.29348,1.07026,0.91326,1.8739,72.84,-0.2514,-0.0112,0.2403,1259.936,0.125449,-434.046196,-434.038055,-434.03711,-434.080703,28.288,-1565.172480867,-1574.283911547,-1583.173204041,-1456.703157654 -gdb_127558,Cn1ncc(n1)N2CC2,4.56666,1.10024,0.93352,1.4562,77.32,-0.2165,0.0046,0.2211,1253.4536,0.137675,-414.161046,-414.152823,-414.151878,-414.195369,29.147,-1624.970951022,-1634.919478708,-1644.401767207,-1509.64860202 -gdb_127559,Cc1c(=O)cnn(n1)C,3.07798,1.45933,1.00228,3.7847,78.57,-0.2288,-0.0499,0.179,1146.0659,0.124097,-434.076086,-434.067496,-434.066552,-434.111023,30.344,-1583.928724877,-1592.758404016,-1601.648324019,-1475.729230534 -gdb_127560,Cn1ncc(=O)c(n1)N,3.27386,1.4627,1.01764,3.5987,76.66,-0.2111,-0.044,0.1671,1105.8828,0.113729,-450.138024,-450.129766,-450.128822,-450.171032,30.163,-1474.191205975,-1482.340037849,-1490.636961847,-1371.158620738 -gdb_127561,Cn1ncc(=O)c(n1)O,3.15864,1.47974,1.01412,5.0952,72.05,-0.2289,-0.0529,0.176,1092.5447,0.101602,-470.006044,-469.998226,-469.997282,-470.038993,28.371,-1403.64350665,-1411.17988974,-1418.883817733,-1307.311462515 -gdb_127562,Cc1cc(=O)cnn1C,3.10844,1.39636,0.9753,6.2015,81.06,-0.2185,-0.0319,0.1866,1176.8665,0.136649,-418.041488,-418.033121,-418.032176,-418.07454,30.955,-1710.822339839,-1720.681133738,-1730.163422237,-1595.062617064 -gdb_127563,Cn1c(cc(=O)cn1)N,3.20011,1.40866,0.9855,6.8361,77.79,-0.2136,-0.0275,0.1861,1142.5338,0.125886,-434.093629,-434.08551,-434.084566,-434.126118,30.733,-1594.937115264,-1604.062351142,-1612.952271145,-1485.201478889 -gdb_127564,Cn1c(cc(=O)cn1)O,3.26819,1.4076,0.98998,5.4078,73.37,-0.2222,-0.0338,0.1884,1120.3147,0.113341,-453.973948,-453.965972,-453.965028,-454.006586,29.573,-1532.10714913,-1540.433566051,-1548.730490049,-1429.202575729 -gdb_127565,Cc1nc(=O)cnn1C,3.12201,1.46524,1.00984,6.4843,75.88,-0.2329,-0.0482,0.1847,1131.2864,0.124707,-434.100301,-434.091979,-434.091035,-434.133622,30.055,-1599.123855312,-1608.121706863,-1617.011626866,-1489.910306425 -gdb_127566,Cn1c(nc(=O)cn1)N,3.22003,1.48256,1.02291,7.0612,72.59,-0.2292,-0.0419,0.1873,1095.5299,0.114258,-450.160453,-450.152451,-450.151507,-450.193067,29.69,-1488.265605336,-1496.575079514,-1504.872003512,-1384.985781553 -gdb_127567,Cn1c(nc(=O)cn1)O,3.28837,1.48223,1.02832,5.2421,68.23,-0.2417,-0.0513,0.1904,1073.6703,0.102081,-470.044035,-470.036258,-470.035314,-470.0769,28.078,-1427.483201069,-1435.045312028,-1442.749240021,-1331.098446178 -gdb_127568,CN1N=CC(=O)NC1=N,3.28515,1.45954,1.01697,1.6422,73.76,-0.2387,-0.0599,0.1789,1098.5733,0.114496,-450.161843,-450.154,-450.153056,-450.194391,29.086,-1489.137842846,-1497.547090955,-1505.844014953,-1385.816603469 -gdb_127569,Cn1c(=O)[nH]c(=O)cn1,3.3071,1.4653,1.0219,2.1991,68.07,-0.2619,-0.0682,0.1937,1078.2275,0.102393,-470.070975,-470.063194,-470.06225,-470.103928,27.915,-1444.388293529,-1451.947894452,-1459.651822445,-1348.05875943 -gdb_127570,CN1N=CC(=O)OC1=N,3.29916,1.5012,1.03843,2.6091,70.61,-0.2508,-0.078,0.1728,1068.5314,0.101341,-470.031639,-470.02385,-470.022906,-470.064396,28.165,-1419.704599505,-1427.259180356,-1434.963108349,-1323.252073642 -gdb_127571,Cc1c(cnn1C)C#C,3.34,1.28608,0.93949,2.8,85.94,-0.2167,0.007,0.2237,1220.2806,0.135275,-380.874579,-380.865381,-380.864436,-380.908871,32.957,-1742.761292921,-1752.09925435,-1761.581542849,-1628.035704978 -gdb_127572,Cn1c(c(cn1)C#C)N,3.45586,1.29769,0.95065,3.3685,82.73,-0.2021,0.02,0.222,1188.8844,0.124652,-396.922505,-396.913575,-396.912631,-396.956086,32.665,-1624.231117911,-1632.848071499,-1641.737991502,-1515.436745036 -gdb_127573,Cn1c(c(cn1)C#C)O,3.51552,1.30494,0.95746,2.2769,78.54,-0.2125,0.0179,0.2304,1167.038,0.112193,-416.800778,-416.792019,-416.791075,-416.834829,31.524,-1560.117268363,-1567.952973246,-1576.249897244,-1458.355388851 -gdb_127574,Cc1c(cnn1C)C#N,3.3309,1.29527,0.94366,5.3649,79.33,-0.2517,-0.0139,0.2378,1190.8781,0.125262,-396.981744,-396.972967,-396.972023,-397.015878,30.609,-1661.404123562,-1670.117086027,-1679.00700603,-1552.956763164 -gdb_127575,Cn1c(c(cn1)C#N)N,3.45283,1.30574,0.95444,5.4877,76.17,-0.2284,0.001,0.2294,1160.0648,0.114594,-413.030249,-413.021751,-413.020807,-413.063596,30.389,-1543.237276263,-1551.236133486,-1559.533057484,-1440.673440249 -gdb_127576,Cn1c(c(cn1)C#N)O,3.5104,1.31057,0.96009,4.033,72.1,-0.2438,-0.0034,0.2404,1139.8306,0.102199,-432.907167,-432.898845,-432.897901,-432.941108,29.136,-1478.27315202,-1485.493898083,-1493.197826076,-1382.819620485 -gdb_127577,Cc1cnn(c1C#C)C,2.01435,1.92652,0.9971,1.6811,86.18,-0.2235,-0.0148,0.2087,1166.2087,0.135138,-380.872265,-380.862865,-380.86192,-380.907803,32.919,-1741.309237095,-1750.520441706,-1760.002730205,-1627.365525366 -gdb_127578,Cc1cnn(c1C#N)C,2.01367,1.94641,1.00226,2.0995,79.96,-0.2547,-0.0375,0.2172,1140.9987,0.124911,-396.976322,-396.967257,-396.966313,-397.012243,30.722,-1658.001769764,-1666.5340096371,-1675.42392964,-1550.675767949 -gdb_127579,Cc1cnn(c1C=O)C,2.32911,1.70016,0.99493,1.7657,79.88,-0.2506,-0.059,0.1915,1158.7841,0.135958,-418.051288,-418.042274,-418.04133,-418.085816,31.316,-1716.971928039,-1726.4247236151,-1735.907639623,-1602.138408548 -gdb_127580,Cc1cnn(c1CO)C,2.08016,1.67584,0.9923,1.577,79.69,-0.2288,0.0117,0.2405,1211.0001,0.159632,-419.230461,-419.220858,-419.219914,-419.265526,33.974,-1829.061978182,-1839.9222764451,-1850.591184463,-1701.194469252 -gdb_127581,CN1N=CC(C)=CC1=N,3.26539,1.36045,0.97189,2.8043,86.15,-0.2015,-0.0441,0.1574,1212.6364,0.148803,-398.15322,-398.144675,-398.14373,-398.186311,31.951,-1768.664236932,-1779.299886973,-1789.375171477,-1646.191422875 -gdb_127582,Cc1cc(=O)n(nc1)C,3.29665,1.36297,0.97596,3.1673,80.27,-0.2292,-0.0516,0.1776,1191.7721,0.136496,-418.059044,-418.050531,-418.049587,-418.092404,30.981,-1721.838887843,-1731.606065428,-1741.088981436,-1606.27243784 -gdb_127583,CN1N=CC(C)=NC1=N,3.28986,1.42458,1.0065,2.7757,82.2,-0.2167,-0.0642,0.1525,1165.0905,0.136776,-414.20749,-414.199,-414.198056,-414.240821,31.077,-1654.114979018,-1663.895961801,-1673.378877809,-1538.170141088 -gdb_127584,Cc1cnn(c(=O)n1)C,3.33293,1.42676,1.01162,3.9859,76.42,-0.2477,-0.0729,0.1748,1144.4639,0.124337,-434.110021,-434.101573,-434.100628,-434.143586,30.148,-1605.223242792,-1614.142028209,-1623.031320703,-1496.162806101 -gdb_127585,Cc1c(cnn1C)C=O,3.30341,1.23408,0.90869,5.4884,79.62,-0.2425,-0.0345,0.208,1244.0555,0.135789,-418.052757,-418.04372,-418.042775,-418.08713,31.395,-1717.89373876,-1727.332101629,-1736.814390128,-1602.962955374 -gdb_127586,Cn1c(c(cn1)C=O)N,3.43239,1.23651,0.91536,6.0818,76.83,-0.2257,-0.0261,0.1995,1215.4737,0.124958,-434.101382,-434.092597,-434.091653,-434.135071,31.249,-1599.802192541,-1608.509507425,-1617.399427428,-1490.819566966 -gdb_127587,Cn1c(c(cn1)C=O)O,3.4883,1.23631,0.91809,4.5621,72.81,-0.2422,-0.0337,0.2085,1196.762,0.11249,-453.978552,-453.969942,-453.968998,-454.012702,30.017,-1534.996200566,-1542.924776781,-1551.221700779,-1433.040420773 -gdb_127588,Cn1ncc(n1)CC#C,6.00024,0.90223,0.7942,0.8265,77.14,-0.2508,-0.0043,0.2465,1395.1494,0.124198,-396.904202,-396.895378,-396.894434,-396.940032,30.717,-1612.745820684,-1621.429290226,-1630.319210229,-1505.36271555 -gdb_127589,Cn1ncc(n1)CC#N,5.84492,0.90117,0.80309,4.2403,72.28,-0.2681,-0.018,0.2501,1362.3219,0.11394,-413.011491,-413.003045,-413.002101,-413.047532,28.604,-1531.466462441,-1539.497950132,-1547.79487413,-1430.593135673 -gdb_127590,Cn1ncc(n1)CC=O,4.85929,0.85576,0.79328,2.9599,73.44,-0.2472,-0.0306,0.2166,1423.6981,0.124133,-434.083975,-434.075096,-434.074152,-434.121949,29.514,-1588.879143378,-1597.527472416,-1606.417392419,-1482.585393868 -gdb_127591,Cn1ncc(n1)CCO,4.8436,0.78505,0.71809,1.7984,75.75,-0.2466,-0.0019,0.2447,1572.5538,0.148558,-435.271122,-435.261852,-435.260907,-435.306941,31.925,-1705.972950287,-1716.153028794,-1726.228313298,-1584.95595711 -gdb_127592,Cc1c(cnn1C)CO,2.95601,1.27142,0.9365,2.4809,79.87,-0.2215,0.0265,0.248,1263.7183,0.159331,-419.229119,-419.219456,-419.218511,-419.264177,34.041,-1828.219861104,-1839.042508827,-1849.710789336,-1700.347959611 -gdb_127593,Cn1c(c(cn1)CO)N,3.0328,1.30158,0.95282,2.4974,76,-0.1983,0.0369,0.2353,1221.8486,0.149134,-435.28036,-435.271169,-435.270225,-435.314479,33.391,-1711.769878429,-1721.999530147,-1732.07544216,-1589.686119952 -gdb_127594,Cn1c(c(cn1)CO)O,3.08206,1.34269,0.96753,1.6467,71.83,-0.2097,0.0364,0.2461,1187.3796,0.137184,-455.1614,-455.152632,-455.151688,-455.195411,31.655,-1649.392346284,-1658.998881565,-1668.481797573,-1533.978380968 -gdb_127595,Cn1c(c(cn1)N)C#C,2.05151,1.93769,1.00398,1.9651,83.74,-0.1951,-0.0094,0.1857,1134.0332,0.124365,-396.917619,-396.908517,-396.907573,-396.952528,32.821,-1621.165108937,-1629.674130977,-1638.56405098,-1513.204068014 -gdb_127596,Cn1c(c(cn1)N)C#N,2.04865,1.95907,1.00881,2.5492,77.61,-0.2177,-0.0305,0.1871,1109.039,0.114281,-413.022451,-413.013813,-413.012868,-413.056484,30.606,-1538.343961081,-1546.254967044,-1554.551263533,-1436.210596241 -gdb_127597,Cn1c(c(cn1)N)C=O,2.41707,1.70779,1.008,1.4489,78.32,-0.2065,-0.0494,0.1571,1120.094,0.125463,-434.101208,-434.092767,-434.091823,-434.134192,30.969,-1599.693005975,-1608.616183955,-1617.506103958,-1490.267986555 -gdb_127598,Cn1c(c(cn1)N)CO,2.10292,1.68671,0.99654,2.1399,76.75,-0.1957,0.0137,0.2094,1180.1477,0.148624,-435.273592,-435.264135,-435.263191,-435.307987,33.909,-1707.522897517,-1717.585631841,-1727.661543854,-1585.612331524 -gdb_127599,CN1N=CC(N)=CC1=N,3.30456,1.3808,0.98048,4.0861,83.44,-0.1924,-0.033,0.1594,1171.4023,0.138096,-414.205749,-414.19748,-414.196535,-414.238236,31.913,-1653.022485849,-1662.942148121,-1672.42443662,-1536.548030323 -gdb_127600,Cn1c(=O)cc(cn1)N,3.33121,1.38556,0.98514,4.422,77.83,-0.2196,-0.0395,0.1801,1149.8447,0.125788,-434.112865,-434.104649,-434.103704,-434.145532,30.962,-1607.007878388,-1616.072245893,-1624.961538387,-1497.383938615 -gdb_127601,CN1N=CC(N)=NC1=N,3.32211,1.45622,1.01919,4.1325,79.35,-0.2079,-0.0473,0.1606,1121.0729,0.126409,-430.270026,-430.261834,-430.26089,-430.302611,30.951,-1544.752710498,-1553.83151071,-1562.721430713,-1434.717124821 -gdb_127602,Cn1c(=O)nc(cn1)N,3.35941,1.46121,1.02498,5.0221,73.78,-0.2387,-0.0543,0.1844,1099.6848,0.11388,-450.174273,-450.16606,-450.165116,-450.20707,30.125,-1496.937779716,-1505.114849495,-1513.411773493,-1393.77279008 -gdb_127603,Cn1ncc(n1)N=CN,4.99318,0.90146,0.76897,3.1786,81.26,-0.2051,-0.0078,0.1973,1434.7739,0.125813,-430.262284,-430.253445,-430.252501,-430.297249,30.692,-1539.89453582,-1548.567337709,-1557.457257712,-1431.352421563 -gdb_127604,Cn1ncc(n1)NC=N,5.63007,0.97436,0.83499,2.6988,77.26,-0.2131,-0.0004,0.2127,1335.0887,0.126638,-430.257481,-430.249009,-430.248065,-430.291904,29.744,-1536.880610093,-1545.783707785,-1554.673627788,-1427.998385958 -gdb_127605,Cn1ncc(n1)NC=O,5.69391,0.97696,0.83831,3.6047,72.19,-0.2329,-0.0116,0.2213,1306.0865,0.11436,-450.159004,-450.150768,-450.149824,-450.193166,28.501,-1487.356344795,-1495.5189818671,-1503.815905865,-1385.047904944 -gdb_127606,CN1N=CC([O-])=C1C[NH3+],2.563,0.90581,0.6832,5.8553,82.56,-0.2093,-0.078,0.1314,1636.575,0.142961,-435.25746,-435.245678,-435.244734,-435.297382,38.281,-1697.399922329,-1706.003698228,-1716.079610241,-1578.957598579 -gdb_127607,Cn1c(c(cn1)O)CO,2.09834,1.70602,1.00101,1.1113,72.4,-0.2108,0.012,0.2228,1157.0738,0.136296,-455.151919,-455.142761,-455.141817,-455.185876,32.847,-1643.442933455,-1652.804740226,-1662.287656234,-1527.995082653 -gdb_127608,CN1N=CC(O)=CC1=N,3.31652,1.38175,0.98131,3.0577,78.43,-0.2016,-0.0434,0.1582,1147.8508,0.125659,-434.080961,-434.07296,-434.072016,-434.113301,30.543,-1586.987831252,-1596.187113192,-1605.077033195,-1477.158696036 -gdb_127609,CN1N=CC(OC=N)=N1,4.89197,0.95027,0.8022,3.4693,72.48,-0.2425,-0.0162,0.2262,1363.358,0.113446,-450.122946,-450.114506,-450.113561,-450.157753,28.64,-1464.729625273,-1472.764250509,-1481.060546998,-1362.825928727 -gdb_127610,Cn1ncc(n1)OC=O,4.91579,0.94137,0.80269,3.9112,66.95,-0.2603,-0.0236,0.2367,1338.448,0.101113,-470.02426,-470.016033,-470.015089,-470.058726,27.658,-1415.0742105941,-1422.353942503,-1430.057870496,-1319.694097612 -gdb_127611,Cn1c2c(cn1)CC=C2,3.34555,1.61992,1.10662,2.3081,82.85,-0.2047,-0.0141,0.1905,1067.0003,0.13879,-380.897466,-380.89001,-380.889066,-380.929845,28.241,-1757.123091404,-1767.554173511,-1777.037089519,-1641.197078744 -gdb_127612,Cn1c2cc[nH]c2cn1,3.48717,1.64755,1.12688,2.4142,78.51,-0.1978,0.0142,0.2119,1029.9196,0.127857,-396.958567,-396.9511,-396.950156,-396.990957,28.133,-1646.860347469,-1656.395346724,-1665.285266727,-1537.318611375 -gdb_127613,Cn1c2ccoc2cn1,3.55932,1.64774,1.13441,2.5886,74.04,-0.216,-0.0046,0.2113,1010.1472,0.115563,-416.82406,-416.816985,-416.816041,-416.856325,26.401,-1574.726932901,-1583.61936294,-1591.916286938,-1471.844322315 -gdb_127614,Cn1c2cn[nH]c2cn1,3.56684,1.63963,1.13132,0.3669,73.96,-0.2178,-0.0105,0.2073,1008.9426,0.116565,-412.994124,-412.986912,-412.985968,-413.02631,26.71,-1520.568513638,-1529.3743474351,-1537.671271433,-1417.276139675 -gdb_127615,Cn1c2cnoc2cn1,3.61098,1.63698,1.13447,3.4074,70.16,-0.246,-0.0361,0.21,993.2854,0.103565,-432.842901,-432.835987,-432.835043,-432.874949,25.392,-1437.945658626,-1446.049937361,-1453.753865354,-1341.304252554 -gdb_127616,Cn1c2c(cn1)C=CC2,3.34043,1.62422,1.10798,2.5511,81.65,-0.2012,0.0002,0.2014,1063.1511,0.138743,-380.896302,-380.888801,-380.887857,-380.929181,28.251,-1756.392670928,-1766.79551513,-1776.278431138,-1640.780412768 -gdb_127617,Cn1c2c(cn1)CCC2,3.12506,1.54113,1.06371,2.5825,82.68,-0.2162,0.0288,0.2451,1136.484,0.162815,-382.103173,-382.095186,-382.094242,-382.136334,29.72,-1885.863465353,-1897.738445669,-1908.407353687,-1757.057202959 -gdb_127618,Cn1c2c(cn1)NCC2,3.23294,1.5547,1.0773,2.8658,79.57,-0.1822,0.0284,0.2105,1104.8324,0.151427,-398.1368,-398.128907,-398.127963,-398.170383,29.206,-1758.360539152,-1769.4053250611,-1779.481237074,-1636.196459523 -gdb_127619,Cn1c2c(cn1)OCC2,3.29225,1.56089,1.08281,3.5213,75.42,-0.1967,0.022,0.2187,1083.9211,0.138606,-418.011852,-418.004027,-418.003083,-418.045214,28.368,-1692.225483115,-1702.424386892,-1711.9073029,-1576.66028813 -gdb_127620,Cn1c2c(cn1)COC2,3.25994,1.5444,1.0691,1.6604,75.37,-0.2259,0.0197,0.2455,1089.9445,0.138395,-418.013319,-418.005322,-418.004378,-418.04838,28.207,-1693.146038818,-1703.237011047,-1712.719927055,-1578.646981624 -gdb_127621,Cn1c2c(cn1)[nH]cn2,3.48937,1.71772,1.15962,2.6776,73.95,-0.2161,0.0008,0.2169,991.5567,0.116702,-413.01679,-413.009589,-413.008645,-413.049056,26.632,-1534.791632632,-1543.604369028,-1551.901293026,-1431.549459389 -gdb_127622,Cn1c2c(cn1)ocn2,3.55921,1.71385,1.16546,0.8757,69.63,-0.2336,-0.0205,0.2131,973.4107,0.104221,-432.881741,-432.874832,-432.873888,-432.913945,25.141,-1462.318108186,-1470.4255244661,-1478.129452459,-1365.774593518 -gdb_127623,Cn1c2c(cn1)onn2,3.55692,1.70641,1.16167,2.9342,67.2,-0.2572,-0.0642,0.193,960.427,0.090747,-448.882507,-448.875484,-448.87454,-448.915589,25.154,-1314.194608736,-1321.341308737,-1328.452240725,-1224.579420937 -gdb_127624,Cn1c2c(cc[nH]2)cn1,3.42187,1.68133,1.13551,3.7261,77.75,-0.1946,0.0272,0.2218,1024.8605,0.127396,-396.954665,-396.946985,-396.946041,-396.98751,28.425,-1644.411807351,-1653.813147189,-1662.703067192,-1535.155587852 -gdb_127625,Cn1c2c(cn1)nc[nH]2,3.53475,1.68498,1.14938,5.1205,73.54,-0.2141,0.0128,0.2269,998.3932,0.11619,-413.00892,-413.001608,-413.000664,-413.04133,26.919,-1529.853136802,-1538.596219699,-1546.893143697,-1426.701324855 -gdb_127626,Cn1c2c(cn1)CCN2,3.17069,1.59324,1.08678,3.152,79.43,-0.1873,0.0409,0.2282,1099.2981,0.151509,-398.140187,-398.132304,-398.13136,-398.172964,29.273,-1760.485912135,-1771.536973134,-1781.612885147,-1637.816060252 -gdb_127627,Cn1c2c(cn[nH]2)cn1,3.49593,1.67512,1.14068,2.6033,73.27,-0.2227,0.0037,0.2264,1003.093,0.116205,-412.992668,-412.985256,-412.984312,-413.0254,26.951,-1519.654860534,-1528.335192531,-1536.632116529,-1416.705106485 -gdb_127628,Cn1c2c(cn1)nn[nH]2,3.59407,1.67839,1.15248,4.8677,69.86,-0.2457,-0.0213,0.2245,979.4295,0.103888,-429.023614,-429.016443,-429.015499,-429.056134,26.022,-1390.469582704,-1398.411964117,-1406.11589211,-1293.764170714 -gdb_127629,Cn1c2c(cco2)cn1,3.41847,1.72923,1.15691,1.6743,73.33,-0.2121,0.0115,0.2236,996.72,0.115415,-416.822899,-416.81575,-416.814806,-416.855134,26.56,-1573.998394952,-1582.844389325,-1591.141313323,-1471.096959096 -gdb_127630,Cn1c2c(cn1)nco2,3.52944,1.72805,1.16879,2.8382,69.25,-0.2313,-0.0066,0.2247,972.0696,0.103877,-432.877063,-432.870092,-432.869148,-432.909337,25.359,-1459.382621084,-1467.451131806,-1475.155059799,-1362.883032046 -gdb_127631,Cn1c2c(cn1)CCO2,3.17989,1.63294,1.10233,2.4484,75.29,-0.1991,0.039,0.2381,1072.8894,0.138731,-418.016966,-418.009012,-418.008068,-418.050724,28.403,-1695.434564141,-1705.552519257,-1715.035435265,-1580.11786272 -gdb_127632,Cn1c2c(cn1)OCO2,3.36397,1.64664,1.12545,2.376,67.93,-0.1938,0.0277,0.2215,1019.9008,0.114434,-453.920636,-453.913044,-453.912099,-453.953527,27.133,-1498.653389322,-1507.220769699,-1515.517066188,-1395.907575698 -gdb_127633,Cn1c2c(cn1)cno2,3.47614,1.7168,1.15771,1.3793,69.66,-0.2466,-0.0194,0.2271,978.6787,0.103426,-432.846224,-432.839192,-432.838248,-432.878594,25.574,-1440.030871033,-1448.0611037061,-1455.765031699,-1343.591522859 -gdb_127634,CN1N=CC2=C1ON=N2,3.62058,1.33392,0.98083,2.078,75.94,-0.224,-0.0849,0.1391,1104.8118,0.089437,-448.927306,-448.919382,-448.918438,-448.960276,27.646,-1342.306384427,-1348.887698819,-1355.998630807,-1252.62091562 -gdb_127635,CN1N=CC=C(C)C1=N,2.47561,1.7897,1.05228,1.3292,84.95,-0.2042,-0.0428,0.1615,1127.5037,0.149096,-398.151823,-398.143488,-398.142544,-398.184521,31.713,-1767.787606859,-1778.55503379,-1788.630945803,-1645.068181765 -gdb_127636,Cc1ccnn(c1=O)C,2.48624,1.81431,1.06261,2.3295,79.86,-0.2278,-0.0514,0.1765,1104.4709,0.136664,-418.061043,-418.052604,-418.05166,-418.09422,30.841,-1723.093278334,-1732.906891585,-1742.389807593,-1607.411994184 -gdb_127637,CN1N=CC=C(N)C1=N,2.48998,1.83664,1.06586,3.3303,82.77,-0.191,-0.0302,0.1609,1089.8489,0.138504,-414.205697,-414.19759,-414.196646,-414.238021,31.492,-1652.989855381,-1663.011174111,-1672.494090119,-1536.413115888 -gdb_127638,Cn1c(=O)c(ccn1)N,2.49591,1.87912,1.07959,2.555,77.49,-0.2053,-0.0301,0.1752,1062.9399,0.126108,-434.119373,-434.111174,-434.11023,-434.152104,30.713,-1611.09170696,-1620.166742118,-1629.056662121,-1501.507927763 -gdb_127639,CN1N=CC=C(O)C1=N,2.50678,1.84008,1.06817,3.5506,77.9,-0.1973,-0.0359,0.1613,1069.2088,0.126089,-434.082189,-434.074295,-434.073351,-434.114432,30.224,-1587.758412304,-1597.024837707,-1605.91475771,-1477.868408715 -gdb_127640,CC(=O)c1ccnn1C,2.77477,1.53878,1.00217,1.7385,78.07,-0.2551,-0.0512,0.2039,1149.6646,0.136364,-418.056968,-418.0483,-418.047356,-418.090701,31.049,-1720.536179159,-1730.206092849,-1739.689008857,-1605.203790013 -gdb_127641,Cn1c(ccn1)C(=O)N,2.8486,1.55307,1.01602,2.8576,73.76,-0.2514,-0.0288,0.2226,1111.2172,0.12606,-434.125785,-434.117343,-434.116399,-434.159306,30.707,-1615.115294668,-1624.037845139,-1632.927765142,-1506.027247581 -gdb_127642,Cn1c(ccn1)C2CC2,3.03184,1.36651,1.00805,2.6899,82.42,-0.2252,0.0249,0.2502,1195.7427,0.161062,-382.081696,-382.073183,-382.072239,-382.115983,31.174,-1872.38645456,-1883.931365142,-1894.60027316,-1744.2867673 -gdb_127643,CN1N=CC=C1C1CN1,3.06993,1.37447,1.01553,1.2166,79.14,-0.2335,0.0121,0.2456,1167.874,0.150139,-398.120907,-398.112616,-398.111672,-398.154746,30.124,-1748.387538615,-1759.182575942,-1769.258487955,-1626.38410129 -gdb_127644,CN1N=CC=C1C1CO1,3.34536,1.38792,1.05668,2.2704,76.08,-0.2349,0.0058,0.2406,1115.7253,0.137625,-418.001289,-417.993378,-417.992433,-418.034014,29.289,-1685.597105548,-1695.742043551,-1705.22433205,-1569.63218733 -gdb_127645,Cn1c(ccn1)CC#C,3.10434,1.25601,1.01347,2.2001,80.25,-0.2362,0.0187,0.2549,1184.2393,0.136063,-380.858667,-380.84988,-380.848935,-380.892822,31.76,-1732.776369713,-1742.372237341,-1751.85452584,-1617.964813037 -gdb_127646,Cn1c(ccn1)CC#N,3.15882,1.26658,1.01374,3.1288,75.28,-0.2523,0.002,0.2543,1154.9651,0.125827,-396.965617,-396.957231,-396.956286,-396.999545,29.642,-1651.284285919,-1660.242604403,-1669.131896897,-1542.707658667 -gdb_127647,Cn1c(ccn1)CC=O,3.10645,1.25566,0.98902,2.1008,76.38,-0.2386,-0.0373,0.2013,1183.1853,0.136312,-418.038793,-418.030127,-418.029183,-418.073103,30.477,-1709.131203084,-1718.802371792,-1728.2852878,-1594.160886631 -gdb_127648,Cn1c(ccn1)CCO,3.24131,1.01058,0.82435,2.0153,78.54,-0.2309,0.0229,0.2538,1392.4578,0.160118,-419.225147,-419.215755,-419.214811,-419.260771,33.052,-1825.727395356,-1836.720098018,-1847.389006036,-1698.210663957 -gdb_127649,Cn1c(ccn1)N2CC2,3.08078,1.46308,1.05627,3.0611,79.73,-0.2101,0.0313,0.2414,1133.8976,0.149432,-398.116072,-398.107829,-398.106884,-398.149496,30.267,-1745.3535326,-1756.178690359,-1766.253974863,-1623.08967904 -gdb_127650,Cn1c(ccn1)NC=O,3.22843,1.29043,0.92738,4.3812,75.31,-0.2192,-0.009,0.2102,1196.3104,0.125641,-434.108273,-434.099842,-434.098898,-434.142159,29.889,-1604.12635706,-1613.0558101301,-1621.945730133,-1495.267350758 -gdb_127651,CN1N=CC=C1OC=N,3.47961,1.16119,0.88903,1.868,75.33,-0.2338,-0.003,0.2307,1256.3619,0.12499,-434.077427,-434.068817,-434.067872,-434.112342,29.812,-1584.770214446,-1593.5873434051,-1602.476635899,-1476.556914905 -gdb_127652,Cn1c(ccn1)OC=O,3.45907,1.16031,0.89482,1.1227,70.07,-0.2479,-0.021,0.2269,1226.8176,0.112699,-453.97899,-453.970592,-453.969648,-454.013386,28.827,-1535.271049508,-1543.332657631,-1551.629581629,-1433.469636929 -gdb_127653,CN1N=CN(C=O)C1=N,3.65528,1.29639,0.96282,0.8658,72.14,-0.2177,-0.049,0.1687,1152.4948,0.112927,-450.154064,-450.145552,-450.144608,-450.188768,29.48,-1484.256450335,-1492.245894923,-1500.542818921,-1382.288120362 -gdb_127654,Cn1c(=O)n(cn1)C=O,3.70329,1.30429,0.9705,2.0776,66.48,-0.2452,-0.0525,0.1927,1130.8486,0.101562,-470.06582,-470.057746,-470.056802,-470.098976,28.002,-1441.153484634,-1448.52922542,-1456.233153413,-1344.951334862 -gdb_127655,Cn1c2nccn2cn1,3.51717,1.77478,1.18851,1.5146,73.67,-0.2047,0.001,0.2057,975.8391,0.116033,-413.015397,-413.008241,-413.007297,-413.048038,26.299,-1533.917512595,-1542.758486896,-1551.055410894,-1430.910655227 -gdb_127656,Cn1c2nncn2cn1,3.58654,1.763,1.19107,3.8935,69.28,-0.2249,-0.0203,0.2046,956.8792,0.103951,-429.043875,-429.036884,-429.03594,-429.076053,25.343,-1403.183542553,-1411.238875586,-1418.942803579,-1306.263522485 -gdb_127657,Cn1c2ncnn2cn1,3.63046,1.7772,1.20222,2.133,69.05,-0.2373,-0.012,0.2253,951.2586,0.10477,-429.059139,-429.052195,-429.051251,-429.092495,24.804,-1412.761839929,-1420.846665885,-1428.550593878,-1316.581025463 -gdb_127658,Cn1c2nnnn2cn1,3.68415,1.76442,1.20216,4.8048,65.38,-0.2556,-0.04,0.2156,935.1312,0.091794,-445.067492,-445.060646,-445.059702,-445.09987,24.302,-1269.399251262,-1276.656392847,-1283.767324835,-1178.982106961 -gdb_127659,CN1N=CN=C(C)C1=N,2.54855,1.80579,1.07093,1.9157,80.62,-0.219,-0.0595,0.1596,1097.0056,0.137027,-414.202784,-414.194481,-414.193537,-414.235646,30.924,-1651.161921664,-1661.06024863,-1670.543164638,-1534.922782013 -gdb_127660,Cc1c(=O)n(ncn1)C,2.56092,1.82777,1.08075,1.0054,75.7,-0.2424,-0.0698,0.1726,1074.7086,0.124631,-434.109761,-434.101366,-434.100422,-434.143129,30.046,-1605.060090452,-1614.012133846,-1622.902053849,-1495.876034488 -gdb_127661,CN1N=CN=C(N)C1=N,2.5684,1.85571,1.08653,2.2141,78.04,-0.2045,-0.0421,0.1623,1058.2125,0.126826,-430.266048,-430.258011,-430.257067,-430.298488,30.594,-1542.256479696,-1551.432543803,-1560.322463806,-1432.129905214 -gdb_127662,Cn1c(=O)c(ncn1)N,2.57126,1.89681,1.09905,0.99,72.5,-0.2213,-0.0421,0.1792,1032.6461,0.114436,-450.178422,-450.170203,-450.169259,-450.211701,29.75,-1499.541314557,-1507.714619282,-1516.01154328,-1396.678784259 -gdb_127663,CN1N=CN=C(O)C1=N,2.59115,1.86052,1.09027,1.4386,73.3,-0.2135,-0.0512,0.1623,1037.2349,0.114805,-450.146004,-450.138319,-450.137375,-450.178249,28.843,-1479.198727795,-1487.707122326,-1496.004046324,-1375.687353191 -gdb_127664,CC(=O)c1ncnn1C,2.7855,1.58953,1.02483,0.2614,73.18,-0.2652,-0.0639,0.2013,1115.8055,0.124691,-434.119581,-434.110927,-434.109983,-434.15375,29.957,-1611.222228832,-1620.011747395,-1628.901667398,-1502.540807577 -gdb_127665,Cn1c(ncn1)C(=O)N,2.84148,1.60335,1.03165,1.0718,69.18,-0.2677,-0.0404,0.2272,1082.2012,0.114843,-450.193685,-450.185417,-450.184473,-450.227134,29.377,-1509.118984424,-1517.261541208,-1525.558465206,-1406.363130656 -gdb_127666,Cn1c(ncn1)C2CC2,3.13676,1.34414,1.02261,3.2867,78.98,-0.2362,0.0152,0.2514,1179.8096,0.149894,-398.148783,-398.14045,-398.139506,-398.183089,29.908,-1765.879979499,-1776.648661448,-1786.724573461,-1644.169588877 -gdb_127667,CN1N=CN=C1C1CN1,3.18556,1.35987,1.02866,2.5646,75.6,-0.2375,0.0031,0.2406,1149.3542,0.138963,-414.188659,-414.180556,-414.179612,-414.222526,28.79,-1642.298357039,-1652.322185805,-1661.805101813,-1526.689863933 -gdb_127668,CN1N=CN=C1C1CO1,3.32102,1.4301,1.07791,2.586,71.14,-0.254,-0.0057,0.2483,1084.2598,0.126186,-434.065849,-434.058045,-434.057101,-434.098779,28.101,-1577.504915244,-1586.827816457,-1595.71773646,-1468.046010338 -gdb_127669,Cn1c(ncn1)CC#C,3.16086,1.28726,1.02065,2.9876,75.55,-0.2557,0.0051,0.2608,1155.211,0.124868,-396.923116,-396.914563,-396.913619,-396.956966,30.49,-1624.61452591,-1633.468050391,-1642.357970394,-1515.988952956 -gdb_127670,Cn1c(ncn1)CC#N,3.21587,1.30268,1.02439,2.8258,70.46,-0.2708,-0.0111,0.2597,1123.3796,0.114344,-413.029323,-413.021024,-413.02008,-413.063666,28.472,-1542.656202929,-1550.779934443,-1559.076858441,-1440.717365879 -gdb_127671,Cn1c(ncn1)CC=O,3.11658,1.29155,1.00483,1.3912,71.5,-0.2547,-0.0461,0.2086,1150.9272,0.124985,-434.103166,-434.094641,-434.093697,-434.137563,29.263,-1600.921668597,-1609.792135821,-1618.682055824,-1492.383319394 -gdb_127672,Cn1c(ncn1)CCO,3.23055,1.02815,0.83412,2.0723,73.86,-0.2494,0.0098,0.2592,1365.5835,0.148804,-435.290237,-435.280949,-435.280005,-435.326521,31.825,-1717.967784822,-1728.136568167,-1738.21248018,-1597.24258333 -gdb_127673,Cn1c(ncn1)N2CC2,3.1501,1.45395,1.08078,2.5961,75.49,-0.2396,0.0163,0.256,1111.9292,0.138267,-414.185034,-414.176973,-414.176029,-414.21917,28.889,-1640.023636914,-1650.073821058,-1659.556737066,-1524.583943729 -gdb_127674,Cn1c(ncn1)NC=N,3.54619,1.12818,0.86058,1.801,76.68,-0.2232,-0.0013,0.222,1284.3414,0.126489,-430.278182,-430.269513,-430.268569,-430.312887,29.873,-1549.870673902,-1558.650152321,-1567.540072324,-1441.165407305 -gdb_127675,Cn1c(ncn1)NC=O,3.2165,1.44468,1.07809,2.8757,68.87,-0.2467,-0.0176,0.2292,1069.0567,0.114773,-450.17519,-450.167095,-450.166151,-450.208652,28.308,-1497.513205469,-1505.76432131,-1514.061245308,-1394.765509318 -gdb_127676,CN1N=CN=C1OC=N,3.57129,1.1869,0.89588,0.2714,70.81,-0.2478,-0.0071,0.2407,1229.2589,0.113931,-450.147374,-450.138992,-450.138048,-450.181685,28.518,-1480.058415125,-1488.129435883,-1496.426359881,-1377.843474115 -gdb_127677,Cn1c(ncn1)OC=O,3.58424,1.17547,0.89018,1.9023,65.86,-0.2607,-0.0282,0.2324,1209.4843,0.101394,-470.047217,-470.038896,-470.037952,-470.082291,27.643,-1429.479934707,-1436.70068077,-1444.404608763,-1334.481347197 -gdb_127678,CN1N=CNC(=N)C1=N,2.5226,1.87429,1.08256,4.4314,78.15,-0.2051,-0.0246,0.1805,1059.7763,0.126835,-430.255587,-430.2475,-430.246556,-430.288405,30.125,-1535.692108047,-1544.836796704,-1553.726716707,-1425.802731967 -gdb_127679,CN1N=CNC(=N)C1=O,2.52982,1.87634,1.08459,5.1858,73.48,-0.2224,-0.0335,0.1889,1044.5014,0.114152,-450.151114,-450.142998,-450.142054,-450.184639,29.301,-1482.405298785,-1490.643236937,-1498.940160935,-1379.697135701 -gdb_127680,CN1N=CNC(=O)C1=N,2.54646,1.86964,1.08537,3.6415,72.9,-0.2164,-0.0393,0.1771,1039.8282,0.114811,-450.160052,-450.152179,-450.151235,-450.192698,28.952,-1488.013974227,-1496.404397066,-1504.701321064,-1384.754230732 -gdb_127681,Cn1c(=O)c(=O)[nH]cn1,2.55371,1.86773,1.08606,4.8744,68,-0.2373,-0.0482,0.1891,1025.5954,0.102169,-470.055362,-470.047452,-470.046508,-470.088779,28.163,-1434.590995512,-1442.069647774,-1449.773575767,-1338.552625589 -gdb_127682,CN1N=COC(=N)C1=N,2.57577,1.87452,1.09233,2.476,73.37,-0.2233,-0.0431,0.1802,1038.7872,0.113922,-450.126374,-450.118386,-450.117441,-450.15938,29.021,-1466.880726125,-1475.198985429,-1483.495281918,-1363.84688587 -gdb_127683,CN1N=COC(=N)C1=O,2.58329,1.86862,1.09177,3.7351,68.94,-0.2443,-0.053,0.1913,1025.7931,0.101343,-470.021348,-470.013398,-470.012453,-470.054665,28.214,-1413.246904386,-1420.700456288,-1428.403756772,-1317.145783563 -gdb_127684,CN1N=COC(=O)C1=N,2.59141,1.87633,1.09576,2.6233,68.38,-0.2346,-0.0602,0.1744,1019.3095,0.101681,-470.02581,-470.017992,-470.017048,-470.058635,28.076,-1416.046849544,-1423.583232634,-1431.287160627,-1319.636994293 -gdb_127685,Cn1c(=O)c(=O)ocn1,2.59775,1.86733,1.09391,4.2176,63.68,-0.2581,-0.07,0.1881,1007.4143,0.089141,-489.920483,-489.912684,-489.91174,-489.953697,27.316,-1362.224147596,-1368.883900613,-1375.994832601,-1272.795957479 -gdb_127686,CN1N=NC(=N)C(C)=N1,3.05238,1.50496,1.02075,3.2518,80.44,-0.2328,-0.0596,0.1732,1134.0212,0.124071,-430.206734,-430.198243,-430.197299,-430.240297,30.543,-1505.03641087,-1513.927585891,-1522.817505894,-1395.614528995 -gdb_127687,CN1N=NC(=N)C(N)=N1,3.24551,1.51174,1.0381,3.5341,78.29,-0.213,-0.0421,0.1709,1092.3497,0.113649,-446.271424,-446.263121,-446.262176,-446.304415,30.326,-1397.025796736,-1405.145763196,-1413.442059685,-1293.62235368 -gdb_127688,CN1N=NC(=N)C=C1C,3.09939,1.43617,0.99364,5.9348,84.05,-0.2129,-0.0479,0.165,1166.9731,0.136252,-414.17072,-414.162225,-414.161281,-414.203977,31.34,-1631.041473088,-1640.819318326,-1650.302234334,-1515.050199492 -gdb_127689,CN1N=NC(=N)C=C1N,3.19594,1.44692,1.00374,6.6726,80.93,-0.2026,-0.0449,0.1577,1132.9672,0.125448,-430.221971,-430.213684,-430.21274,-430.254795,31.135,-1514.597765503,-1523.61695236,-1532.506872363,-1404.712154477 -gdb_127690,CN1N=NC(=N)C=C1O,3.25935,1.44661,1.00829,5.3198,76.38,-0.2122,-0.051,0.1612,1110.6731,0.112932,-450.101747,-450.093649,-450.092705,-450.134551,29.966,-1451.427061982,-1459.676295296,-1467.973219294,-1348.266464909 -gdb_127691,CN1N=NC(=N)N=C1C,3.0805,1.51431,1.04558,5.9639,78.33,-0.2396,-0.0636,0.176,1113.4004,0.124224,-430.22682,-430.2184,-430.217456,-430.26021,30.481,-1517.640556644,-1526.576284804,-1535.466204807,-1408.110115712 -gdb_127692,CN1N=NC(=N)N=C1N,3.19632,1.52406,1.04612,6.8564,75.47,-0.2286,-0.0588,0.1698,1084.5411,0.113738,-446.28675,-446.278562,-446.277618,-446.319945,30.125,-1406.64299967,-1414.835129665,-1423.132053663,-1303.36756845 -gdb_127693,CN1N=NC(=N)N=C1O,3.27375,1.51948,1.04464,5.0329,71.15,-0.2401,-0.0684,0.1717,1066.3517,0.101569,-466.169736,-466.161773,-466.160828,-466.203555,28.493,-1345.486600039,-1352.931366815,-1360.634667299,-1249.340298568 -gdb_127694,CN1N=NC(=N)NC1=N,3.29412,1.50288,1.03874,1.9569,76.18,-0.2539,-0.0707,0.1832,1086.0405,0.114329,-446.290616,-446.282659,-446.281715,-446.323431,29.333,-1409.068949464,-1417.406034038,-1425.702958036,-1305.555064824 -gdb_127695,CN1N=NC(=N)NC1=O,3.30689,1.50924,1.04307,1.7699,70.48,-0.2622,-0.0805,0.1816,1066.2836,0.102158,-466.197913,-466.190045,-466.189101,-466.230856,28.244,-1363.167921132,-1370.672301263,-1378.376229256,-1266.471921777 -gdb_127696,CN1N=NC(=N)OC1=O,3.33524,1.55068,1.06562,3.4394,66.81,-0.2838,-0.098,0.1858,1036.6379,0.088954,-486.06067,-486.052857,-486.051913,-486.09411,27.284,-1289.31764194,-1295.967982322,-1303.07891431,-1199.671078691 -gdb_127697,CC(=O)c1nnn(n1)C,4.4033,1.09935,0.88946,2.8722,70.01,-0.2587,-0.0597,0.199,1260.7878,0.11201,-450.134341,-450.12571,-450.124766,-450.16871,29.297,-1471.880090328,-1479.794861345,-1488.091785343,-1369.70154484 -gdb_127698,Cn1nc(nn1)C(=N)N,4.4843,1.12026,0.90265,1.2403,71.28,-0.24,-0.033,0.207,1237.0408,0.114297,-446.302648,-446.294334,-446.29339,-446.336145,29.686,-1416.619137752,-1424.732201613,-1433.029125611,-1313.53321425 -gdb_127699,Cn1nc(nn1)C(=O)N,4.55161,1.11151,0.89844,2.7304,65.95,-0.2588,-0.0405,0.2184,1220.6681,0.101955,-466.207367,-466.199023,-466.198078,-466.24111,28.863,-1369.100391218,-1376.306077065,-1384.009377549,-1272.906399063 -gdb_127700,Cn1nc(nn1)C2CC2,5.69854,0.98556,0.90489,2.1882,76.76,-0.2543,-0.0163,0.238,1309.46,0.137594,-414.171089,-414.162981,-414.162037,-414.204636,29.094,-1631.273023909,-1641.29371513,-1650.776631138,-1515.463727923 -gdb_127701,CN1N=NC(=N1)C1CN1,5.85653,0.99445,0.91021,3.0997,73.27,-0.2436,-0.0263,0.2173,1275.5515,0.126537,-430.210278,-430.202343,-430.201399,-430.243668,28.025,-1507.260302766,-1516.500372791,-1525.390292794,-1397.729861834 -gdb_127702,CN1N=NC(=N1)C1CO1,5.92355,0.98709,0.90058,3.3857,69.21,-0.2702,-0.0269,0.2433,1267.7773,0.113435,-450.087085,-450.079199,-450.078255,-450.120589,27.378,-1442.226525024,-1450.608790246,-1458.905714244,-1339.505184251 -gdb_127703,Cn1nc(nn1)N2CC2,5.0904,1.09209,0.94189,2.6733,73.34,-0.2327,-0.0169,0.2158,1231.6692,0.125827,-430.20358,-430.195614,-430.19467,-430.237132,28.139,-1503.057247484,-1512.27786473,-1521.167784733,-1393.62846301 -gdb_127704,Cc1c(=O)nnn(n1)C,3.09356,1.50084,1.02341,5.1986,74.05,-0.2337,-0.0692,0.1645,1114.0942,0.111599,-450.099961,-450.091574,-450.09063,-450.133474,29.719,-1450.306330908,-1458.374214121,-1466.671138119,-1347.590637716 -gdb_127705,Cn1nc(c(=O)nn1)N,3.2922,1.50845,1.04127,5.568,71.86,-0.232,-0.0566,0.1754,1072.0627,0.10136,-466.164753,-466.156658,-466.155714,-466.197504,29.362,-1342.359722692,-1349.72165828,-1357.425586273,-1245.543241609 -gdb_127706,Cc1cc(=O)nnn1C,3.11563,1.43126,0.99295,7.7768,77.03,-0.226,-0.055,0.1711,1146.5447,0.123813,-434.066887,-434.058546,-434.057602,-434.10001,30.496,-1578.156269586,-1587.142198466,-1596.032118469,-1468.818473917 -gdb_127707,Cn1c(cc(=O)nn1)N,3.20626,1.44353,1.0028,8.5908,74.06,-0.2223,-0.0503,0.172,1112.6245,0.112963,-450.119939,-450.111803,-450.110859,-450.152595,30.39,-1462.84270571,-1471.068093682,-1479.36501768,-1359.589237305 -gdb_127708,Cn1c(cc(=O)nn1)O,3.27136,1.4423,1.00734,7.1421,69.77,-0.2313,-0.0578,0.1735,1090.6271,0.10053,-469.999202,-469.991286,-469.990342,-470.031831,29.068,-1399.350090072,-1406.82497728,-1414.528905273,-1302.817243057 -gdb_127709,Cc1nc(=O)nnn1C,3.08807,1.51317,1.04686,7.6055,71.7,-0.2401,-0.0713,0.1688,1092.9951,0.111796,-450.124426,-450.11613,-450.115186,-450.15774,29.643,-1465.658338593,-1473.783325125,-1482.080249123,-1362.81777111 -gdb_127710,Cn1c(nc(=O)nn1)N,3.21109,1.52016,1.04335,8.6373,68.82,-0.2358,-0.065,0.1708,1066.0363,0.101193,-466.185945,-466.177837,-466.176893,-466.219211,29.425,-1355.65789342,-1363.011671391,-1370.715599384,-1259.164579472 -gdb_127711,Cn1c(nc(=O)nn1)O,3.28596,1.51632,1.04439,6.701,64.68,-0.249,-0.0762,0.1728,1046.7098,0.089138,-486.068126,-486.06033,-486.059386,-486.101573,27.649,-1293.996349044,-1300.657357079,-1307.768289067,-1204.354178358 -gdb_127712,CN1N=NC(=O)NC1=N,3.30797,1.49744,1.0375,3.9426,69.77,-0.2646,-0.0812,0.1835,1067.1515,0.102021,-466.188009,-466.180269,-466.179325,-466.220572,28.305,-1356.953071996,-1364.537773279,-1372.241701272,-1260.018619221 -gdb_127713,CN1N=NC(=O)OC1=N,3.32092,1.54032,1.05924,3.9524,66.42,-0.2822,-0.0997,0.1825,1037.8766,0.088863,-486.056858,-486.049174,-486.04823,-486.08969,27.353,-1286.925577632,-1293.656866675,-1300.767798663,-1196.897488911 -gdb_127714,Cc1c(nnn1C)C#C,3.38759,1.30438,0.95304,5.0705,81.93,-0.2304,-0.0052,0.2253,1193.7671,0.123306,-396.909887,-396.900965,-396.900021,-396.943576,31.897,-1616.313209349,-1624.935183009,-1633.825103012,-1507.586607446 -gdb_127715,Cn1c(c(nn1)C#C)N,3.50993,1.31432,0.96345,5.6757,79.1,-0.2132,0.007,0.2202,1163.2451,0.112445,-412.957021,-412.948292,-412.947348,-412.990296,31.757,-1497.286047211,-1505.139949855,-1513.436873853,-1394.677030549 -gdb_127716,Cn1c(c(nn1)C#C)O,3.56623,1.31967,0.96913,4.4689,74.9,-0.2258,-0.0004,0.2254,1142.5763,0.1,-432.83373,-432.825188,-432.824244,-432.867316,30.526,-1432.190773587,-1439.27346767,-1446.977395663,-1336.514476357 -gdb_127717,Cc1c(nnn1C)C#N,3.37867,1.31332,0.9571,7.2215,75.44,-0.2671,-0.0268,0.2402,1165.2036,0.113042,-413.014536,-413.005985,-413.005041,-413.048076,29.754,-1533.377227346,-1541.342826592,-1549.63975059,-1430.934500569 -gdb_127718,Cn1c(c(nn1)C#N)N,3.50719,1.32241,0.96728,7.5876,72.65,-0.242,-0.0138,0.2282,1135.0554,0.102195,-429.062454,-429.054121,-429.053177,-429.095511,29.65,-1414.842032264,-1422.055248219,-1429.759176212,-1318.473592607 -gdb_127719,Cc1c(n(nn1)C)C#C,2.07203,1.90213,1.00419,3.8801,81.91,-0.2372,-0.0292,0.208,1144.6922,0.123102,-396.911702,-396.902528,-396.901584,-396.946748,31.98,-1617.452138184,-1625.915979576,-1634.805899579,-1509.577065994 -gdb_127720,Cc1c(n(nn1)C)C#N,2.07048,1.91996,1.00878,1.1274,75.88,-0.2702,-0.053,0.2172,1120.0738,0.11284,-413.013873,-413.005081,-413.004137,-413.04866,29.832,-1532.961188879,-1540.775558456,-1549.072482454,-1431.300965825 -gdb_127721,Cc1c(n(nn1)C)C=O,2.40022,1.68523,1.00245,1.5133,75.34,-0.2672,-0.0725,0.1947,1136.496,0.123805,-434.090054,-434.081173,-434.080229,-434.12468,30.438,-1592.693770589,-1601.340844609,-1610.230764612,-1484.299120947 -gdb_127722,Cc1c(n(nn1)C)CO,2.15129,1.65564,0.99917,3.2824,75.55,-0.2438,-0.0047,0.2391,1188.6258,0.147409,-435.271013,-435.261483,-435.260539,-435.306181,33.122,-1705.904551806,-1715.921477973,-1725.997389986,-1584.47905027 -gdb_127723,CN1N=NC(C)=CC1=N,3.30321,1.3956,0.99314,1.8498,82.07,-0.2257,-0.0609,0.1648,1176.8161,0.136499,-414.181969,-414.173584,-414.172639,-414.214883,31.153,-1638.100321829,-1647.947193057,-1657.429481556,-1521.893812646 -gdb_127724,CN1N=NC(C)=CC1=O,3.32802,1.3991,0.99717,1.127,76.36,-0.2509,-0.0694,0.1815,1156.0723,0.124087,-434.08598,-434.077632,-434.076688,-434.119056,30.263,-1590.137298923,-1599.11883524,-1608.008755243,-1480.770010331 -gdb_127725,CN1N=NC(C)=NC1=N,3.32927,1.45951,1.02758,0.4151,77.55,-0.244,-0.0807,0.1633,1131.148,0.124571,-430.238988,-430.230654,-430.229709,-430.272111,30.253,-1525.276086156,-1534.26578009,-1543.155072584,-1415.578100321 -gdb_127726,Cc1nc(=O)n(nn1)C,3.36786,1.46208,1.03253,1.9802,71.99,-0.2543,-0.0905,0.1638,1110.8529,0.112034,-450.139781,-450.131474,-450.13053,-450.173109,29.402,-1475.293739288,-1483.411823221,-1491.708747219,-1372.461956931 -gdb_127727,Cc1c(nnn1C)C=O,3.35077,1.2501,0.92097,7.5788,75.69,-0.249,-0.0452,0.2038,1218.8483,0.123437,-434.084542,-434.075664,-434.07472,-434.118601,30.618,-1589.234940981,-1597.883897528,-1606.773817531,-1480.484493736 -gdb_127728,Cn1c(c(nn1)C=O)N,3.48777,1.25186,0.92753,8.2779,73.34,-0.2395,-0.0372,0.2023,1190.4152,0.112478,-450.132619,-450.123978,-450.123033,-450.166045,30.563,-1470.79951983,-1478.708015757,-1487.004312246,-1368.029233355 -gdb_127729,Cn1nc(nn1)CC#C,4.23568,0.977,0.88654,2.6842,73.05,-0.2681,-0.0255,0.2427,1311.4447,0.112276,-412.944029,-412.935441,-412.934497,-412.979298,29.75,-1489.133450283,-1497.075831696,-1505.372755694,-1387.775686567 -gdb_127730,Cn1nc(nn1)CC#N,4.19834,0.99471,0.87692,4.3887,68.18,-0.3022,-0.0399,0.2623,1282.4537,0.102033,-429.050788,-429.04261,-429.041666,-429.085517,27.626,-1407.52151227,-1414.83199212,-1422.535920113,-1312.202267661 -gdb_127731,Cn1nc(nn1)CC=O,5.01025,0.86308,0.7997,3.5985,69.09,-0.2572,-0.0323,0.2249,1400.5342,0.112125,-450.124671,-450.116091,-450.115146,-450.160004,28.642,-1465.812078298,-1473.758852274,-1482.055148763,-1364.238451486 -gdb_127732,Cn1nc(nn1)CCO,5.41018,0.7815,0.72817,2.0817,71.75,-0.2653,-0.0217,0.2436,1545.4651,0.136538,-451.313034,-451.303965,-451.303021,-451.348395,31.009,-1583.668936151,-1593.085963714,-1602.568879722,-1468.741917819 -gdb_127733,CN1N=NC(C[NH3+])=C1[O-],3.10688,1.37189,0.97987,4.1507,72.13,-0.2129,0.0226,0.2356,1181.2407,0.137831,-451.324145,-451.315463,-451.314519,-451.358029,31.248,-1590.64118865,-1600.301062196,-1609.783978204,-1474.787339525 -gdb_127734,Cc1c(nnn1C)CO,2.98223,1.28294,0.94728,4.0087,75.34,-0.2398,0.0034,0.2432,1237.649,0.147622,-435.271624,-435.262246,-435.261302,-435.306161,33.038,-1706.287959805,-1716.40026734,-1726.476179353,-1584.46650009 -gdb_127735,Cn1c(c(nn1)CO)N,3.07575,1.31888,0.96347,4.5012,72.27,-0.2119,0.0167,0.2286,1196.7383,0.137004,-451.319377,-451.310362,-451.309417,-451.353183,32.582,-1587.649225738,-1597.100138787,-1606.582427286,-1471.746430911 -gdb_127736,Cn1c(c(nn1)CO)O,3.11895,1.36279,0.97729,3.1476,67.96,-0.2243,0.0139,0.2382,1162.4383,0.124873,-471.19885,-471.190163,-471.189219,-471.232834,30.922,-1524.28838699,-1533.056570247,-1541.94649025,-1415.234852898 -gdb_127737,Cn1c(c(nn1)N)C#C,2.1111,1.91405,1.01127,3.5459,79.68,-0.2074,-0.0241,0.1833,1112.8028,0.112621,-412.960797,-412.952073,-412.951128,-412.994163,31.777,-1499.655521195,-1507.512561384,-1515.808857873,-1397.103607852 -gdb_127738,Cn1c(c(nn1)N)C#N,2.11217,1.93055,1.01592,1.0138,73.65,-0.2327,-0.0459,0.1867,1087.8896,0.102388,-429.064249,-429.055926,-429.054982,-429.097411,29.626,-1415.968410919,-1423.187901964,-1430.891829957,-1319.665859707 -gdb_127739,Cn1c(c(nn1)N)C=O,2.4203,1.73729,1.01841,2.2328,73.87,-0.2219,-0.0611,0.1608,1096.2676,0.113274,-450.143517,-450.135151,-450.134207,-450.176411,30.227,-1477.638112912,-1485.719173814,-1494.016097812,-1374.533991649 -gdb_127740,Cn1c(c(nn1)N)CO,2.17958,1.66338,1.00284,3.1131,72.63,-0.2114,-0.0042,0.2073,1158.658,0.1368,-451.317905,-451.308709,-451.307765,-451.351944,32.833,-1586.72553249,-1596.06286641,-1605.545782418,-1470.96894726 -gdb_127741,CN1N=NC(N)=CC1=N,3.34734,1.42149,1.00451,2.8539,79.63,-0.2095,-0.0514,0.158,1133.7785,0.125899,-430.239106,-430.230998,-430.230054,-430.27145,31.06,-1525.350132218,-1534.481643186,-1543.371563189,-1415.163316872 -gdb_127742,CN1N=NC(N)=CC1=O,3.36523,1.42811,1.00931,2.7148,74.12,-0.2342,-0.0583,0.1759,1112.145,0.113458,-450.144785,-450.13669,-450.135746,-450.177277,30.239,-1478.433794324,-1486.684910165,-1494.981834163,-1375.077414443 -gdb_127743,CN1N=NC(N)=NC1=N,3.36279,1.49803,1.04308,2.2379,74.83,-0.2297,-0.0641,0.1656,1085.269,0.113849,-446.305892,-446.297389,-446.296445,-446.340391,30.263,-1418.654776948,-1426.649241608,-1434.946165606,-1316.197617464 -gdb_127744,Cn1c(=O)nc(nn1)N,3.39267,1.50331,1.04853,2.9174,69.43,-0.2481,-0.073,0.1751,1064.5148,0.101718,-466.208297,-466.200157,-466.199212,-466.241122,29.257,-1369.683974588,-1377.017672271,-1384.720972755,-1272.913929171 -gdb_127745,Cn1nc(nn1)N=CN,7.35383,0.84548,0.76203,1.8085,77.3,-0.22,-0.0072,0.2128,1438.2656,0.113688,-446.305995,-446.297211,-446.296267,-446.340458,29.918,-1418.719410375,-1426.537545006,-1434.834469004,-1316.239660567 -gdb_127746,Cn1nc(nn1)NC=N,5.96468,0.96995,0.83871,4.3393,73.51,-0.2289,-0.0186,0.2103,1320.8151,0.114269,-446.290594,-446.282224,-446.28128,-446.324925,28.902,-1409.055144266,-1417.133067623,-1425.429991621,-1306.49256327 -gdb_127747,Cn1nc(nn1)NC=O,6.03169,0.97151,0.8412,5.6271,68.43,-0.2533,-0.0287,0.2246,1292.5473,0.101998,-466.192306,-466.184176,-466.183232,-466.226354,27.689,-1359.649478169,-1366.989450942,-1374.693378935,-1263.646876259 -gdb_127748,Cn1c(c(nn1)O)C#C,2.15329,1.89261,1.01373,2.6137,75.16,-0.2241,-0.0301,0.1941,1092.729,0.100456,-432.837783,-432.829431,-432.828487,-432.870877,30.276,-1434.734067564,-1441.935988357,-1449.63991635,-1338.749035906 -gdb_127749,Cn1c(c(nn1)O)C#N,2.15673,1.9087,1.01911,2.0607,69.05,-0.2553,-0.0538,0.2015,1067.4681,0.090278,-448.939986,-448.93206,-448.931116,-448.972811,28.025,-1350.263198547,-1356.843257921,-1363.954189909,-1260.486740935 -gdb_127750,Cn1c(c(nn1)O)C=O,2.54633,1.71477,1.03142,4.9539,68.67,-0.2501,-0.079,0.1711,1068.6761,0.101449,-470.018299,-470.010479,-470.009535,-470.050846,27.972,-1411.333629445,-1418.868757517,-1426.57268551,-1314.749326692 -gdb_127751,Cn1c(c(nn1)O)CO,2.18688,1.67617,1.00874,1.9572,68.4,-0.2275,-0.0085,0.219,1134.829,0.124731,-471.198598,-471.189825,-471.188881,-471.232223,31.453,-1524.130254722,-1532.844472205,-1541.734392208,-1414.851444899 -gdb_127752,CN1N=NC(O)=NC1=N,3.39343,1.49542,1.04474,1.771,69.67,-0.2467,-0.0818,0.165,1064.0673,0.102507,-466.178804,-466.171298,-466.170354,-466.210922,27.926,-1351.176851651,-1358.90839004,-1366.612318033,-1253.963157371 -gdb_127753,Cn1c(=O)nc(nn1)O,3.4269,1.49997,1.05015,3.4987,64.34,-0.2651,-0.0915,0.1737,1043.7229,0.089992,-486.079911,-486.072467,-486.071522,-486.112118,27.049,-1301.391542609,-1308.273433812,-1315.383738291,-1210.971260763 -gdb_127754,CN1N=NC(OC=N)=N1,7.39002,0.88079,0.79094,3.0437,68.62,-0.264,-0.0347,0.2294,1373.2058,0.101505,-466.164112,-466.155879,-466.154935,-466.198784,27.612,-1341.957489423,-1349.232828769,-1356.936756762,-1246.346453129 -gdb_127755,Cn1nc(nn1)OC=O,7.32308,0.87532,0.79168,4.7441,63.32,-0.2856,-0.0425,0.243,1346.5893,0.089129,-486.06432,-486.056327,-486.055383,-486.098061,26.683,-1291.60804979,-1298.145438552,-1305.25637054,-1202.15036675 -gdb_127756,Cn1c2cc[nH]c2nn1,3.58769,1.66014,1.14318,3.7721,74.65,-0.2143,-0.0068,0.2075,1005.1359,0.11596,-412.996276,-412.98914,-412.988195,-413.027839,27.082,-1521.918913006,-1530.772437487,-1539.068733976,-1418.235600936 -gdb_127757,Cn1c2ccoc2nn1,3.66996,1.66247,1.15253,5.0063,70.19,-0.2318,-0.025,0.2069,984.8348,0.103569,-432.859906,-432.853123,-432.852179,-432.891287,25.438,-1448.616449171,-1456.802931585,-1464.506859578,-1351.556494596 -gdb_127758,Cn1c2cn[nH]c2nn1,3.67612,1.65026,1.14725,2.5707,70.06,-0.2433,-0.0318,0.2115,984.7414,0.104614,-429.029391,-429.022503,-429.021559,-429.060803,25.668,-1394.094702197,-1402.214668657,-1409.91859665,-1296.694010235 -gdb_127759,Cn1c2cnoc2nn1,3.72752,1.65082,1.15249,5.4696,66.23,-0.2657,-0.0564,0.2093,968.2431,0.091513,-448.876111,-448.869475,-448.868531,-448.907415,24.447,-1310.181061172,-1317.570607156,-1324.681539144,-1219.450162371 -gdb_127760,Cn1c2c(nn1)CCC2,3.19266,1.55033,1.07503,4.6997,78.71,-0.231,0.0064,0.2373,1113.3704,0.150733,-398.139821,-398.132041,-398.131097,-398.172427,28.886,-1760.256243841,-1771.371938267,-1781.44785028,-1637.479087919 -gdb_127761,Cn1c2c(nn1)NCC2,3.3166,1.56712,1.09199,4.9299,75.66,-0.1951,0.0058,0.2009,1079.8473,0.139485,-414.175485,-414.167889,-414.166945,-414.207736,28.325,-1634.031553473,-1644.373529302,-1653.85644531,-1517.409005823 -gdb_127762,Cn1c2c(nn1)OCC2,3.3796,1.5754,1.09825,5.9563,71.44,-0.212,-0.0021,0.2099,1058.9173,0.12667,-434.04967,-434.042094,-434.041149,-434.082249,27.415,-1567.352447133,-1576.818420398,-1585.707712892,-1457.673286568 -gdb_127763,Cn1c2c(nn1)CNC2,3.27674,1.54922,1.07821,4.3146,74.71,-0.2293,0.0017,0.231,1087.9034,0.139392,-414.170849,-414.163044,-414.1621,-414.20376,28.304,-1631.122421749,-1641.333248197,-1650.816164205,-1514.914030039 -gdb_127764,Cn1c2c(nn1)COC2,3.3409,1.55195,1.08138,3.9284,71.62,-0.2398,-0.005,0.2348,1066.7288,0.126375,-434.047767,-434.040098,-434.039154,-434.080524,27.379,-1566.158297506,-1575.565912434,-1584.455832437,-1456.590833543 -gdb_127765,Cn1c2c([nH]cn2)nn1,3.58521,1.72612,1.1738,2.6877,69.97,-0.2312,-0.0194,0.2118,968.7444,0.104657,-429.051009,-429.044091,-429.043147,-429.082617,25.62,-1407.660191759,-1415.761332949,-1423.465260942,-1310.382491561 -gdb_127766,Cn1c2c(nn1)ocn2,3.66264,1.72438,1.18118,3.1528,65.69,-0.2501,-0.0401,0.21,950.2949,0.092082,-448.914036,-448.907403,-448.906458,-448.94546,24.212,-1333.979339997,-1341.370768508,-1348.481072987,-1243.323742276 -gdb_127767,Cn1c2c(nn1)onn2,3.65351,1.719,1.17772,4.2045,63.3,-0.2772,-0.0836,0.1936,937.0417,0.078569,-464.91186,-464.905127,-464.904183,-464.943293,24.33,-1184.009709069,-1190.449206427,-1196.96714241,-1099.737132896 -gdb_127768,Cn1c2c(cc[nH]2)nn1,3.50466,1.69011,1.14856,5.9906,74.16,-0.2099,0.0032,0.2131,1002.1297,0.115429,-412.988544,-412.981204,-412.980259,-413.020323,27.483,-1517.067013418,-1525.792526063,-1534.088822552,-1413.519243292 -gdb_127769,Cn1c2c(nc[nH]2)nn1,3.62685,1.69783,1.16503,7.4965,69.94,-0.2284,-0.0105,0.2179,974.7112,0.104075,-429.04254,-429.035525,-429.034581,-429.074073,26.033,-1402.345818038,-1410.386090855,-1418.090018848,-1305.021054665 -gdb_127770,Cn1c2c(nn1)CCN2,3.23684,1.60101,1.09763,5.1601,75.85,-0.2003,0.0172,0.2175,1076.9583,0.139231,-414.175443,-414.167727,-414.166782,-414.207928,28.545,-1634.005198095,-1644.271872844,-1653.754161343,-1517.529487551 -gdb_127771,Cn1c2c(cn[nH]2)nn1,3.5849,1.68209,1.15329,4.7754,69.85,-0.2444,-0.0202,0.2242,980.9891,0.104108,-429.024483,-429.017393,-429.016449,-429.056136,26.077,-1391.014888025,-1399.008097667,-1406.71202566,-1293.765425732 -gdb_127772,Cn1c2c(nn[nH]2)nn1,3.69256,1.68893,1.16749,6.9447,66.45,-0.2608,-0.0435,0.2173,956.5084,0.091657,-445.054762,-445.04789,-445.046946,-445.086221,25.208,-1261.411061692,-1268.651888043,-1275.762820031,-1170.41723662 -gdb_127773,Cn1c2c(cco2)nn1,3.49433,1.7356,1.16821,3.7957,69.76,-0.2276,-0.0111,0.2165,975.4295,0.103236,-432.85411,-432.847212,-432.846267,-432.88568,25.699,-1444.979407007,-1453.093725886,-1460.79702637,-1348.038051633 -gdb_127774,Cn1c2c(nco2)nn1,3.61952,1.73695,1.18252,5.1734,65.69,-0.2466,-0.0277,0.219,949.9675,0.091615,-448.907889,-448.901182,-448.900238,-448.939318,24.556,-1330.122042174,-1337.467035019,-1344.577967007,-1239.469581998 -gdb_127775,Cn1c2c(nn1)CCO2,3.24014,1.63821,1.11087,4.0639,71.68,-0.2133,0.0136,0.2269,1052.3245,0.126366,-434.050198,-434.042353,-434.041409,-434.084325,27.663,-1567.683771885,-1576.980945229,-1585.870865232,-1458.975995252 -gdb_127776,Cn1c2c(nn1)OCO2,3.44557,1.65711,1.13808,4.7145,64.38,-0.2075,0.0006,0.2082,997.5714,0.10219,-469.954356,-469.946968,-469.946023,-469.986655,26.332,-1371.208821458,-1379.015033418,-1386.718333902,-1274.468896473 -gdb_127777,Cn1c2c(cno2)nn1,3.55572,1.72048,1.16806,2.3204,66.29,-0.262,-0.0409,0.2211,958.3619,0.091073,-448.875295,-448.868494,-448.86755,-448.906905,24.821,-1309.669013828,-1316.955020827,-1324.065952815,-1219.130132781 -gdb_127778,CN1N=NC2=C1ON=N2,3.69746,1.3492,0.99474,0.8331,72.87,-0.2456,-0.0988,0.1467,1079.1853,0.077127,-464.959541,-464.951718,-464.950774,-464.992603,26.752,-1213.929965698,-1219.685478246,-1226.203414229,-1130.679601686 -gdb_127779,Cn1c2c[nH]cc2nn1,3.56581,1.64852,1.13544,5.2097,75.85,-0.1955,-0.0163,0.1792,1009.4744,0.115794,-412.986042,-412.978943,-412.977999,-413.01758,27.158,-1515.4969859,-1524.373728214,-1532.670652212,-1411.797986105 -gdb_127780,Cn1c2c(c[nH]n2)nn1,3.54852,1.71982,1.16694,3.3841,71.01,-0.2305,-0.0343,0.1962,972.822,0.104545,-429.026636,-429.019772,-429.018828,-429.058164,25.588,-1392.365914902,-1400.500941578,-1408.204869571,-1295.038013984 -gdb_127781,Cn1c2cocc2nn1,3.61156,1.64253,1.13718,3.5031,71.62,-0.2122,-0.0428,0.1694,992.3398,0.103019,-432.845952,-432.839074,-432.838129,-432.877415,25.863,-1439.860188585,-1447.987057644,-1455.690358128,-1342.851689748 -gdb_127782,Cn1c2c(con2)nn1,3.56832,1.70935,1.16424,1.0499,67.31,-0.2502,-0.0665,0.1836,959.8304,0.091009,-448.869873,-448.863125,-448.862181,-448.901391,24.767,-1306.26666003,-1313.585925006,-1320.696856994,-1215.670048155 -gdb_127783,Cn1c2c[nH]nc2nn1,3.6858,1.65904,1.15244,6.2139,71.09,-0.2286,-0.0365,0.1921,982.4856,0.104488,-429.02396,-429.017151,-429.016207,-429.055316,25.605,-1390.686700818,-1398.856240489,-1406.560168482,-1293.250868352 -gdb_127784,Cn1c2c(n[nH]n2)nn1,3.66833,1.72628,1.18267,3.9438,66.73,-0.2614,-0.0585,0.2029,947.7013,0.092867,-445.061656,-445.054999,-445.054055,-445.093032,24.381,-1265.737108738,-1273.112849524,-1280.223781512,-1174.691200419 -gdb_127785,Cn1c2conc2nn1,3.69893,1.65181,1.15022,5.9543,67.3,-0.2467,-0.0696,0.177,969.2638,0.091007,-448.865467,-448.858789,-448.857844,-448.896801,24.729,-1303.501855376,-1310.865045982,-1317.975350461,-1212.789781845 -gdb_127786,Cn1c2c(nn1)non2,3.65306,1.71852,1.17745,4.2231,63.47,-0.2833,-0.0994,0.1839,937.5106,0.078658,-464.887183,-464.880569,-464.879625,-464.91859,23.991,-1168.524669476,-1175.038840405,-1181.556776388,-1084.235778069 -gdb_127787,CN1N=NC=C(C)C1=N,2.4869,1.81183,1.062,1.2257,80.8,-0.2278,-0.0611,0.1667,1103.6979,0.136721,-414.178122,-414.169862,-414.168918,-414.210783,31,-1635.686294706,-1645.611604559,-1655.094520567,-1519.321025746 -gdb_127788,CN1N=NC=C(C)C1=O,2.50028,1.83279,1.07155,0.8126,75.75,-0.2527,-0.0695,0.1832,1081.5807,0.124319,-434.085654,-434.077322,-434.076378,-434.118668,30.123,-1589.932730989,-1598.92430745,-1607.814227453,-1480.526536839 -gdb_127789,CN1N=NC=C(N)C1=N,2.50008,1.86225,1.07606,3.5419,78.93,-0.2113,-0.0469,0.1644,1065.7963,0.126099,-430.231795,-430.223769,-430.222825,-430.264067,30.78,-1520.762413919,-1529.945380625,-1538.835300628,-1410.530417925 -gdb_127790,Cn1c(=O)c(cnn1)N,2.50429,1.90203,1.08863,2.4984,74.07,-0.2231,-0.0478,0.1753,1040.0693,0.113535,-450.143174,-450.135019,-450.134075,-450.17575,30.159,-1477.422877325,-1485.636342626,-1493.933266624,-1374.1192082 -gdb_127791,CC(=O)c1cnnn1C,2.79578,1.5364,1.0039,2.4273,73.36,-0.2667,-0.0652,0.2015,1131.076,0.124191,-434.092931,-434.084343,-434.083399,-434.126735,30.157,-1594.499113982,-1603.330048139,-1612.219968142,-1485.588651942 -gdb_127792,Cn1c(cnn1)C(=O)N,2.87418,1.55137,1.01697,3.479,69.23,-0.2666,-0.0425,0.2242,1092.5827,0.11391,-450.162145,-450.153766,-450.152822,-450.195739,29.861,-1489.327350564,-1497.400253849,-1505.697177847,-1386.662485601 -gdb_127793,Cn1c(cnn1)C2CC2,3.05631,1.36274,1.0087,4.9936,78.27,-0.2414,0.0051,0.2465,1178.4373,0.149132,-398.119328,-398.111016,-398.110072,-398.153264,30.197,-1747.396701904,-1758.178561542,-1768.254473555,-1625.454132952 -gdb_127794,CN1N=NC=C1C1CN1,3.09564,1.36918,1.01555,3.2307,75.03,-0.2472,-0.0069,0.2404,1151.2651,0.138082,-414.157883,-414.149742,-414.148798,-414.191567,29.176,-1622.986140055,-1632.986123479,-1642.469039487,-1507.262812802 -gdb_127795,CN1N=NC=C1C1CO1,3.39025,1.38753,1.06046,4.2088,71.76,-0.2517,-0.0125,0.2392,1094.3889,0.125339,-434.038372,-434.030452,-434.029507,-434.071475,28.429,-1560.262850451,-1569.51296062,-1578.402253114,-1450.912504602 -gdb_127796,Cn1c(cnn1)CC#C,3.164,1.25716,1.01298,4.5205,75.97,-0.2529,-0.0003,0.2526,1163.3362,0.124152,-396.895692,-396.887122,-396.886177,-396.929479,30.742,-1607.405719094,-1616.248575922,-1625.137868416,-1498.740613073 -gdb_127797,Cn1c(cnn1)CC#N,3.22849,1.26681,1.01129,3.7472,71.12,-0.2695,-0.0165,0.253,1134.9643,0.113836,-413.001448,-412.99326,-412.992316,-413.035034,28.676,-1525.164389554,-1533.357774567,-1541.654698565,-1422.750528191 -gdb_127798,Cn1c(cnn1)CC=O,3.13429,1.25958,0.99391,3.4194,71.97,-0.2545,-0.0478,0.2066,1160.3701,0.124181,-434.075274,-434.066706,-434.065762,-434.109646,29.564,-1583.419187569,-1592.262671906,-1601.152591909,-1474.865150641 -gdb_127799,Cn1c(cnn1)CCO,2.87997,1.26255,0.98669,5.9235,74.37,-0.2427,0.0074,0.2501,1210.0845,0.148559,-435.263259,-435.254359,-435.253415,-435.297447,31.883,-1701.03884702,-1711.451103857,-1721.52701587,-1578.998386664 -gdb_127800,Cn1c(cnn1)N2CC2,3.10496,1.46478,1.05713,5.1544,75.68,-0.2252,0.0103,0.2356,1115.1586,0.137331,-414.152632,-414.144493,-414.143549,-414.186122,29.343,-1619.691090296,-1629.692328738,-1639.175244746,-1503.846026297 -gdb_127801,Cn1c(cnn1)NC=N,3.23166,1.30023,0.9327,6.9825,75.92,-0.2181,-0.0067,0.2114,1197.4077,0.125763,-430.243267,-430.234739,-430.233795,-430.277008,30.276,-1527.961197167,-1536.829154355,-1545.719074358,-1418.651011894 -gdb_127802,Cn1c(cnn1)NC=O,3.25194,1.30244,0.93553,6.6777,71.11,-0.2354,-0.022,0.2134,1171.9139,0.113503,-450.143832,-450.135564,-450.13462,-450.177462,28.998,-1477.835778247,-1485.978335031,-1494.275259029,-1375.193503608 -gdb_127803,CN1N=NC=C1OC=N,3.02228,1.45652,1.155,5.7406,68.37,-0.2499,-0.0088,0.2411,1049.928,0.113381,-450.112785,-450.10467,-450.103726,-450.146121,28.556,-1458.353506324,-1466.592071985,-1474.888995983,-1355.526744039 -gdb_127804,Cn1c(cnn1)OC=O,3.498,1.15566,0.89187,1.8491,66.11,-0.2645,-0.0327,0.2318,1211.3457,0.100534,-470.0124,-470.004149,-470.003204,-470.046561,27.916,-1407.631953854,-1414.896625547,-1422.599926031,-1312.060450627 -gdb_127805,CN1N=NN(C=O)C1=N,3.70986,1.30888,0.97345,3.3416,68.97,-0.2445,-0.0636,0.1809,1130.3431,0.100524,-466.168758,-466.160431,-466.159487,-466.202504,28.641,-1344.872896237,-1352.089249737,-1359.79317773,-1248.680786609 -gdb_127806,Cn1c(=O)n(nn1)C=O,3.75312,1.31647,0.98068,3.7072,63.52,-0.2748,-0.0711,0.2036,1109.5282,0.088829,-486.077362,-486.069304,-486.068359,-486.110766,27.32,-1299.792022168,-1306.288622845,-1313.398927324,-1210.122868595 -gdb_127807,Cn1c2nccn2nn1,3.59124,1.78364,1.2008,1.254,70.27,-0.2257,-0.0292,0.1965,954.9409,0.103848,-429.031765,-429.024872,-429.023928,-429.063525,25.313,-1395.584408563,-1403.701237478,-1411.405165471,-1298.402089733 -gdb_127808,Cn1c2nncn2nn1,3.66323,1.76995,1.20245,3.0737,65.81,-0.2499,-0.0507,0.1992,936.775,0.091635,-445.058309,-445.051529,-445.050584,-445.090021,24.429,-1263.636836115,-1270.935393294,-1278.045697773,-1172.80177082 -gdb_127809,Cn1c2ncnn2nn1,3.71376,1.7883,1.21637,3.7432,65.59,-0.264,-0.0431,0.2209,930.1596,0.092463,-445.072493,-445.065833,-445.064889,-445.10414,23.897,-1272.537423771,-1279.91128203,-1287.022214018,-1181.661570391 -gdb_127810,Cn1c2nnnn2nn1,3.76908,1.77385,1.21549,5.429,61.91,-0.2847,-0.069,0.2157,914.7512,0.079347,-461.078532,-461.071918,-461.070973,-461.110129,23.452,-1127.722779278,-1134.236322698,-1140.753631172,-1043.192924415 -gdb_127811,CN1N=NNC(=N)C1=N,2.52172,1.90379,1.09219,1.7959,74.84,-0.2334,-0.0373,0.1961,1037.1366,0.114311,-446.264894,-446.256913,-446.255969,-446.297616,29.366,-1392.928162966,-1401.250187324,-1409.547111322,-1289.355919989 -gdb_127812,CN1N=NNC(=N)C1=O,2.52528,1.9055,1.09345,2.6383,70.39,-0.2476,-0.0511,0.1965,1022.5006,0.101522,-466.15799,-466.150001,-466.149057,-466.191024,28.634,-1338.115879325,-1345.544330867,-1353.24825886,-1241.476983289 -gdb_127813,CN1N=NNC(=O)C1=N,2.5444,1.89794,1.09449,1.2379,69.43,-0.2471,-0.053,0.1941,1017.9141,0.102271,-466.167407,-466.159655,-466.158711,-466.199891,28.209,-1344.025131578,-1351.602302753,-1359.306230746,-1247.041105592 -gdb_127814,Cn1c(=O)c(=O)[nH]nn1,2.54779,1.89619,1.09455,2.8077,64.76,-0.267,-0.0648,0.2023,1004.193,0.089544,-486.060344,-486.052591,-486.051647,-486.093114,27.498,-1289.113074006,-1295.801064928,-1302.911996916,-1199.046079727 -gdb_127815,CN1N=NOC(=N)C1=N,2.55575,1.88933,1.09372,1.3021,70.58,-0.2631,-0.0621,0.201,1023.2765,0.100576,-466.120911,-466.112894,-466.11195,-466.153929,28.815,-1314.848473114,-1322.259354404,-1329.963282397,-1218.199536934 -gdb_127816,CN1N=NOC(=N)C1=O,2.55938,1.894,1.09597,2.3492,66.1,-0.2784,-0.0776,0.2008,1007.9733,0.087693,-486.01174,-486.003676,-486.002732,-486.045266,28.123,-1258.61362657,-1265.106462193,-1272.217394181,-1169.021029095 -gdb_127817,CN1N=NOC(=O)C1=N,2.57379,1.8848,1.09549,3.418,65.36,-0.2765,-0.0754,0.2012,1005.211,0.088325,-486.01849,-486.010637,-486.009693,-486.051257,27.931,-1262.84931232,-1269.474552342,-1276.58548433,-1172.780435514 -gdb_127818,Cn1c(=O)c(=O)onn1,2.57487,1.88864,1.097,4.2114,60.68,-0.2965,-0.0914,0.2051,990.6523,0.075516,-505.908742,-505.900869,-505.899925,-505.941897,27.257,-1206.252393083,-1211.976530181,-1218.494466164,-1123.164553902 -gdb_127819,CN=C(c1ccno1)N,4.39401,1.06072,0.87037,5.085,77.19,-0.2416,-0.0398,0.2019,1293.5713,0.124582,-434.060558,-434.052107,-434.051162,-434.09412,30.709,-1574.184765125,-1583.101668015,-1591.990960509,-1465.122445907 -gdb_127820,C[NH+]=C(N)C1=CN=N[N-]1,4.30932,1.07614,0.8659,11.0498,79.52,-0.2256,-0.0414,0.1842,1281.0589,0.12539,-430.244715,-430.235725,-430.234781,-430.279119,31.277,-1528.869830199,-1537.447878229,-1546.337798232,-1419.975683393 -gdb_127821,CN=C(c1cnno1)N,4.5232,1.05038,0.86862,5.6743,73.23,-0.2542,-0.0589,0.1954,1275.2698,0.112069,-450.101309,-450.092877,-450.091933,-450.13493,30.199,-1451.15221304,-1459.191858348,-1467.488782346,-1348.50429082 -gdb_127822,CN=C(c1c[nH]nn1)N,4.58311,1.04596,0.85686,1.4974,75.62,-0.223,-0.01,0.213,1297.5144,0.126024,-430.256369,-430.247992,-430.247048,-430.289583,30.654,-1536.182820085,-1545.145531132,-1554.035451135,-1426.541937569 -gdb_127823,CN=C(c1cnoc1)N,4.4533,1.00987,0.83258,3.8227,74.97,-0.2344,-0.0251,0.2092,1328.9043,0.124766,-434.062096,-434.053649,-434.052704,-434.095718,30.68,-1575.149873967,-1584.069286893,-1592.958579387,-1466.125205289 -gdb_127824,CN=C(c1conn1)N,4.54245,1.04161,0.85235,2.6259,71.9,-0.2367,-0.0476,0.189,1286.2826,0.112165,-450.109243,-450.100816,-450.099872,-450.1426,30.375,-1456.130869446,-1464.173652299,-1472.470576297,-1353.31728485 -gdb_127825,C[NH+]=C(N)C1=NC=N[N-]1,4.37974,1.10428,0.88689,8.7971,79.93,-0.2159,-0.0393,0.1766,1260.6105,0.126439,-430.274346,-430.265558,-430.264614,-430.308509,30.607,-1547.463549378,-1556.168354226,-1565.058274229,-1438.418172903 -gdb_127826,CN=C(c1ncno1)N,4.53797,1.0939,0.88723,3.8292,72.34,-0.2483,-0.0561,0.1922,1251.9776,0.113173,-450.128603,-450.120322,-450.119377,-450.161917,29.618,-1468.279443686,-1476.413842853,-1484.710139342,-1365.438876203 -gdb_127827,CN=C(c1cc[nH]n1)N,4.47764,1.05122,0.85675,2.7709,79.86,-0.2163,-0.0034,0.2129,1317.107,0.138103,-414.219338,-414.210819,-414.209874,-414.252609,31.717,-1661.54970565,-1671.312490672,-1680.794779171,-1545.56721718 -gdb_127828,CN=C(c1nc[nH]n1)N,4.59034,1.07116,0.87452,3.3662,75.31,-0.2204,-0.0138,0.2067,1281.8615,0.126514,-430.275738,-430.267431,-430.266487,-430.308948,30.387,-1548.337041906,-1557.343678583,-1566.233598586,-1438.693649354 -gdb_127829,CN=C(c1cn[nH]n1)N,4.54273,1.05021,0.8582,2.7662,75.52,-0.2283,-0.0214,0.2069,1295.4877,0.126523,-430.25994,-430.251536,-430.250592,-430.293234,30.569,-1538.423654724,-1547.369423028,-1556.259343031,-1428.832972928 -gdb_127830,CN=C(c1n[nH]nn1)N,4.63782,1.07078,0.87559,4.7037,71.79,-0.2374,-0.0373,0.2001,1261.8178,0.113998,-446.291576,-446.283301,-446.282356,-446.324931,29.665,-1409.671358104,-1417.808894816,-1426.105191305,-1306.496328324 -gdb_127831,CN=C(c1ccon1)N,4.50524,1.0482,0.85558,0.8083,75.45,-0.2348,-0.0309,0.2039,1300.7825,0.124817,-434.068236,-434.059831,-434.058887,-434.101539,30.785,-1579.002779227,-1587.948547531,-1596.838467534,-1469.777935178 -gdb_127832,CN=C(c1ncon1)N,4.62981,1.0648,0.87152,3.7479,70.93,-0.237,-0.0452,0.1918,1268.4559,0.113073,-450.125147,-450.116888,-450.115944,-450.158486,29.656,-1466.110772582,-1474.258976947,-1482.555900945,-1363.285892824 -gdb_127833,CN=C(c1cnon1)N,4.49703,1.04951,0.85592,3.6855,71.75,-0.2482,-0.0567,0.1916,1281.71,0.112549,-450.092126,-450.083763,-450.082819,-450.125485,30.05,-1445.389797893,-1453.472741322,-1461.76966532,-1342.577468315 -gdb_127834,CN=C(c1nnon1)N,4.66989,1.06103,0.87007,3.8912,67.9,-0.2518,-0.0815,0.1703,1252.5568,0.099896,-466.12797,-466.119666,-466.118722,-466.161397,29.443,-1319.278059145,-1326.508845352,-1334.212773345,-1222.885774146 -gdb_127835,CN=C(N)n1nnnn1,4.70549,1.13149,0.91998,5.8029,67.96,-0.2698,-0.0715,0.1983,1196.6942,0.100588,-462.308902,-462.300635,-462.29969,-462.342533,28.803,-1271.939407694,-1279.192784225,-1286.896084709,-1175.314944365 -gdb_127836,CN=C1C=C(C)NN=N1,3.8917,1.13567,0.8888,4.9263,86.71,-0.2089,-0.0481,0.1609,1300.1104,0.135461,-414.167366,-414.158389,-414.157444,-414.201643,32.057,-1628.9368079021,-1638.4121938021,-1647.894482301,-1513.585593486 -gdb_127837,CN=C1C=C(C)ON=N1,3.90382,1.1204,0.88001,1.5237,85.09,-0.2285,-0.0763,0.1522,1296.3068,0.120724,-434.027603,-434.018292,-434.017348,-434.062167,32.473,-1553.50520603,-1561.88245118,-1570.772371183,-1445.07165083 -gdb_127838,CN=C1C=C(N)NN=N1,3.97066,1.14496,0.89525,5.531,83.63,-0.2011,-0.0466,0.1545,1260.7787,0.124742,-430.216691,-430.208007,-430.207063,-430.250349,31.762,-1511.284517983,-1520.054583767,-1528.94450377,-1401.9222494631 -gdb_127839,CN=C1C=C(N)ON=N1,1.54282,1.10926,0.66264,3.1378,74.06,-0.2313,-0.0074,0.2239,1607.8145,0.106512,-450.183296,-450.171104,-450.17016,-450.225643,36.939,-1502.599793423,-1508.280004891,-1516.576928889,-1405.427514737 -gdb_127840,CN=C1C=C(O)NN=N1,3.98428,1.14395,0.89513,4.7513,78.79,-0.2118,-0.0552,0.1566,1238.4322,0.111685,-450.089629,-450.08102,-450.080076,-450.123257,30.976,-1443.82290792,-1451.7514841351,-1460.048408133,-1341.179378263 -gdb_127841,CN=C1C=CC=NN1C,2.64565,1.59251,1.00657,1.8528,87.29,-0.1977,-0.0515,0.1462,1170.3661,0.148662,-398.138213,-398.129686,-398.128742,-398.171332,31.514,-1759.247209369,-1769.894154572,-1779.970066585,-1636.791965564 -gdb_127842,CN=c1ccn(nc1)C,4.79117,1.03653,0.86165,3.81,91.35,-0.194,-0.0311,0.1629,1347.6158,0.148276,-398.129889,-398.12103,-398.120086,-398.164012,31.794,-1754.023824453,-1764.4624366681,-1774.538348681,-1632.198599684 -gdb_127843,CN=C1C=CN(C)N=N1,4.80027,1.0701,0.8847,4.7223,88.03,-0.2078,-0.0496,0.1583,1307.5531,0.135503,-414.156648,-414.147755,-414.146811,-414.191081,31.363,-1622.21116644,-1631.7392630961,-1641.222179104,-1506.957843428 -gdb_127844,CN=c1ccnncc1,3.61272,1.24715,0.96684,2.5119,87.44,-0.2321,-0.0983,0.1338,1189.2903,0.124462,-396.885337,-396.877286,-396.876342,-396.918533,29.389,-1600.907863399,-1610.0763973981,-1618.966317401,-1491.8718995591 -gdb_127845,CN=C1C=CN=NN1C,2.7232,1.57736,1.01142,1.8491,82.31,-0.2215,-0.0673,0.1542,1148.4187,0.136345,-414.164831,-414.156344,-414.1554,-414.198129,30.747,-1627.346072587,-1637.128937897,-1646.611853905,-1511.38052686 -gdb_127846,CN=C1C=CNN=C1C,2.54005,1.5588,0.97763,3.7491,87.45,-0.1973,-0.0177,0.1796,1196.6041,0.148518,-398.144094,-398.135421,-398.134477,-398.177273,32.416,-1762.937589798,-1773.492918687,-1783.5688307,-1640.519996533 -gdb_127847,CN=c1cc[nH]nc1N,2.68297,1.55526,0.99116,2.7125,85.18,-0.1828,-0.0118,0.1709,1159.3074,0.13811,-414.2054,-414.197013,-414.196069,-414.238049,32.115,-1652.803485208,-1662.6491014181,-1672.132017426,-1536.43068614 -gdb_127848,CN=C1C=CNN=C1O,3.11953,1.47122,1.00596,4.0285,81.31,-0.1889,-0.0213,0.1676,1129.3384,0.12535,-434.070744,-434.062406,-434.061462,-434.10393,31.001,-1580.576571799,-1589.564383206,-1598.454303209,-1471.278309197 -gdb_127849,Cc1c(=NC)ccon1,2.55575,1.54719,0.97539,2.3068,82.26,-0.23,-0.0451,0.1848,1183.3111,0.135037,-417.990602,-417.981981,-417.981037,-418.024085,31.51,-1678.8909168651,-1688.5903234781,-1698.073239486,-1563.401650469 -gdb_127850,CN=c1cconc1N,2.69755,1.54407,0.9886,1.8367,79.55,-0.216,-0.039,0.1769,1146.4583,0.124578,-434.050567,-434.042191,-434.041247,-434.083583,31.224,-1567.915322706,-1576.879288771,-1585.769208774,-1458.510383574 -gdb_127851,CN=c1cncnn1C,2.64113,1.62149,1.01743,0.4642,83,-0.2122,-0.0714,0.1408,1144.0801,0.136767,-414.184653,-414.176134,-414.17519,-414.218041,30.639,-1639.784555985,-1649.547341007,-1659.030257015,-1523.875486068 -gdb_127852,CN=C1C=NN(C)C=N1,5.07353,1.05172,0.88069,4.0789,86.44,-0.2129,-0.0396,0.1733,1311.5616,0.136704,-414.191339,-414.182559,-414.181615,-414.225737,30.719,-1643.980081159,-1653.579086332,-1663.06200234,-1528.704795332 -gdb_127853,CN=c1cnn(nc1)C,4.99895,1.0501,0.87752,2.3815,87.83,-0.2098,-0.0427,0.167,1313.1517,0.136122,-414.161872,-414.153054,-414.15211,-414.19639,30.944,-1625.489273456,-1635.064433287,-1644.547349295,-1510.289288709 -gdb_127854,CN=C1C=NN(C)N=N1,5.01057,1.08315,0.90061,2.5777,84.09,-0.2271,-0.0644,0.1627,1273.8567,0.123492,-430.188221,-430.179373,-430.178429,-430.223104,30.416,-1493.419336753,-1502.086491061,-1510.976411064,-1384.825766758 -gdb_127855,CN=C1C=NNC(C)=C1,3.7535,1.12299,0.87383,3.7928,89.73,-0.1956,-0.0295,0.1661,1329.9142,0.148322,-398.140493,-398.131613,-398.130668,-398.174161,32.518,-1760.677929889,-1771.103364415,-1781.178648919,-1638.567188525 -gdb_127856,CN=C1C=NNC(C)=N1,3.71218,1.18474,0.90832,4.0962,83.91,-0.2171,-0.0443,0.1728,1275.0689,0.136229,-414.19586,-414.186955,-414.186011,-414.230183,31.652,-1646.817049348,-1656.337615896,-1665.820531904,-1531.494700346 -gdb_127857,CN=C1C=NNC(N)=C1,3.82421,1.13195,0.87966,4.2484,86.29,-0.1903,-0.0279,0.1624,1291.0769,0.137569,-414.18937,-414.180745,-414.179801,-414.22255,32.236,-1642.744515938,-1652.440785006,-1661.923701014,-1526.704924149 -gdb_127858,CN=C1C=N[N-]C(N)=[NH+]1,3.82913,1.18176,0.90898,3.6241,80.58,-0.2148,-0.046,0.1688,1241.3152,0.125713,-430.253529,-430.245106,-430.244161,-430.286723,31.102,-1534.400694525,-1543.334540158,-1552.223832652,-1424.747261829 -gdb_127859,CN=c1cc([nH]nc1)O,3.86918,1.13217,0.88071,2.993,80.7,-0.1964,-0.0326,0.1638,1265.674,0.125041,-434.069223,-434.060829,-434.059885,-434.102294,31.133,-1579.62213061,-1588.574801513,-1597.464721516,-1470.251704473 -gdb_127860,CN=C1C=NNC(O)=N1,2.95962,1.40071,0.95637,3.3392,74.71,-0.2214,-0.0384,0.183,1163.4121,0.113842,-450.144322,-450.136104,-450.13516,-450.178276,29.498,-1478.143257657,-1486.317189891,-1494.614113889,-1375.704295934 -gdb_127861,CN=C1C=NNC=C1C,2.44517,1.57796,0.97053,3.1401,87.94,-0.1959,-0.0291,0.1668,1203.2249,0.148712,-398.139922,-398.131235,-398.13029,-398.173143,32.29,-1760.31962225,-1770.866166013,-1780.941450517,-1637.928384363 -gdb_127862,CN=C1C=NNC=C1N,2.57422,1.57609,0.98437,3.2354,86.79,-0.1782,-0.0218,0.1564,1164.7249,0.138209,-414.193414,-414.185093,-414.184148,-414.22601,31.905,-1645.282162334,-1655.169194138,-1664.651482637,-1528.876105289 -gdb_127863,CN=c1cn[nH]cc1O,2.52232,1.58289,0.97852,4.4041,81.93,-0.1888,-0.0261,0.1627,1155.4308,0.125302,-434.058028,-434.049756,-434.048812,-434.090771,31.04,-1572.597167355,-1581.626394356,-1590.516314359,-1463.020918266 -gdb_127864,Cc1c(=NC)cn[nH]n1,2.52377,1.59282,0.98843,1.3467,83.88,-0.213,-0.0418,0.1712,1170.3494,0.136519,-414.173392,-414.164757,-414.163813,-414.206804,31.482,-1632.718177136,-1642.408171114,-1651.891087122,-1516.824167435 -gdb_127865,CN=c1cn[nH]nc1N,2.67605,1.58831,1.00327,1.0389,82.03,-0.1946,-0.0351,0.1596,1131.637,0.126146,-430.2354,-430.22703,-430.226086,-430.268225,31.21,-1523.024583864,-1531.991687474,-1540.881607477,-1413.139600347 -gdb_127866,CN=C1C=NOC(C)=C1,3.84945,1.12035,0.87729,0.9798,85.37,-0.2252,-0.054,0.1712,1311.188,0.134723,-417.988288,-417.979473,-417.978529,-418.022449,31.605,-1677.438861039,-1687.016530906,-1696.499446914,-1562.375045745 -gdb_127867,Cc1nc(=NC)cno1,3.7779,1.17063,0.90367,0.8872,80.54,-0.2446,-0.0602,0.1844,1267.4063,0.122772,-434.046904,-434.038135,-434.037191,-434.081347,30.749,-1565.616757239,-1574.334112267,-1583.22403227,-1457.10727345 -gdb_127868,CN=C1C=NOC(N)=C1,3.93475,1.13203,0.8846,2.3579,82.52,-0.2068,-0.0483,0.1585,1270.2301,0.123827,-434.041015,-434.032375,-434.03143,-434.074876,31.574,-1561.921356738,-1570.719660427,-1579.608952921,-1453.046662711 -gdb_127869,CN=C1C=NOC(N)=N1,3.052,1.36393,0.94844,3.3097,76.49,-0.2332,-0.0462,0.187,1179.1663,0.112526,-450.117073,-450.108625,-450.107681,-450.150652,30.455,-1461.044264916,-1469.07387008,-1477.370794078,-1358.369987318 -gdb_127870,CN=C1C=NOC(O)=C1,3.96425,1.13242,0.88572,1.4847,77.16,-0.2199,-0.0578,0.1621,1246.7196,0.111388,-453.918664,-453.910253,-453.909309,-453.953282,30.175,-1497.415941574,-1505.46939208,-1513.766316078,-1395.753835993 -gdb_127871,CN=c1cnoc(n1)O,3.08352,1.36064,0.94957,1.5899,71.92,-0.2492,-0.0583,0.1909,1159.7505,0.100441,-469.990636,-469.982648,-469.981704,-470.023838,28.641,-1393.974847978,-1401.404554538,-1409.108482531,-1297.80156362 -gdb_127872,Cc1concc1=NC,2.44751,1.56853,0.96737,0.8383,82.85,-0.2267,-0.0551,0.1716,1191.3075,0.135227,-417.984961,-417.976326,-417.975382,-418.018507,31.377,-1675.351138596,-1685.041760083,-1694.524676091,-1559.901405267 -gdb_127873,CN=c1cnocc1N,2.56834,1.56906,0.98086,1.9577,81.83,-0.2033,-0.0513,0.152,1153.1344,0.124617,-434.036033,-434.027732,-434.026788,-434.068948,31.068,-1558.7951069,-1567.80613614,-1576.696056143,-1449.326789359 -gdb_127874,Cc1c(=NC)cnon1,2.53323,1.55268,0.97415,3.1333,79.71,-0.251,-0.0688,0.1822,1170.4971,0.122247,-434.000253,-433.991508,-433.990564,-434.035418,31.011,-1536.34283488,-1545.075250124,-1553.965170127,-1428.286412589 -gdb_127875,CN=c1cnonc1N,2.64595,1.57825,0.99527,3.3758,76.84,-0.2301,-0.0699,0.1602,1124.9744,0.111872,-450.059521,-450.051096,-450.050152,-450.093028,30.708,-1424.929866948,-1432.973904819,-1441.2708288171,-1322.210408702 -gdb_127876,CN=c1n(nnn1C)C,2.25963,1.75865,1.00796,1.4815,77.88,-0.1997,-0.0067,0.193,1174.0623,0.146821,-431.411681,-431.401855,-431.40091,-431.447008,33.236,-1633.299877979,-1643.130433973,-1653.205718477,-1511.613960208 -gdb_127877,CN=C1N=CC=NN1C,2.68567,1.63502,1.02922,1.829,83.78,-0.2107,-0.0709,0.1399,1137.2766,0.136728,-414.189067,-414.180524,-414.17958,-414.222811,30.609,-1642.554380711,-1652.302105517,-1661.785021525,-1526.868703998 -gdb_127878,CN=c1ncn(nn1)C,4.69112,1.11723,0.93398,4.6898,81.85,-0.2295,-0.0656,0.164,1247.83,0.123642,-430.209219,-430.200474,-430.19953,-430.243636,30.408,-1506.595770735,-1515.32755847,-1524.217478473,-1397.709781546 -gdb_127879,CN=c1ncnncn1,3.28926,1.48622,1.20586,2.0838,73.38,-0.2423,-0.1252,0.117,1016.8891,0.10064,-428.986318,-428.978596,-428.977652,-429.018805,27.759,-1367.06600704,-1374.662630994,-1382.366558987,-1270.339887253 -gdb_127880,CN=C1N=CN=NN1C,2.75446,1.62506,1.03516,1.0671,78.41,-0.237,-0.087,0.15,1114.9397,0.124671,-430.219344,-430.210946,-430.210002,-430.252823,29.777,-1512.94929936,-1521.898832718,-1530.788752721,-1403.474706729 -gdb_127881,CN=C1N=CNN=C1C,2.56415,1.6066,0.9998,3.2569,83.13,-0.2159,-0.0317,0.1842,1162.8742,0.136748,-414.203639,-414.194932,-414.193987,-414.237586,31.39,-1651.698441859,-1661.343255189,-1670.825543688,-1536.140149473 -gdb_127882,CN=C1N=CNN=C1N,2.71073,1.60595,1.01518,2.5637,80.58,-0.1993,-0.0141,0.1852,1124.2885,0.126286,-430.26617,-430.257674,-430.25673,-430.29965,31.164,-1542.333035794,-1551.22107327,-1560.110993273,-1432.859070672 -gdb_127883,Cc1c(=NC)ncon1,2.57254,1.59935,0.9983,0.624,78.24,-0.2503,-0.0517,0.1986,1149.0625,0.123467,-434.053486,-434.044976,-434.044031,-434.087102,30.465,-1569.747021477,-1578.626901336,-1587.51619383,-1460.718587745 -gdb_127884,CN=C1N=CON=C1N,2.71597,1.59982,1.01356,1.0141,75.29,-0.2322,-0.0415,0.1908,1110.7635,0.112995,-450.114151,-450.105844,-450.104899,-450.147287,30.232,-1459.210683618,-1467.328767551,-1475.62506404,-1356.258419533 -gdb_127885,CN=c1nnn(nn1)C,4.5676,1.1591,0.98545,3.1184,77.76,-0.2381,-0.0803,0.1578,1192.4965,0.110846,-446.209106,-446.200576,-446.199632,-446.242863,29.875,-1357.920690874,-1365.898212791,-1374.195136789,-1254.997919712 -gdb_127886,Cc1[nH]nnc(=NC)n1,3.84486,1.20718,0.94595,4.4331,80.52,-0.2293,-0.0626,0.1667,1229.8658,0.123846,-430.223134,-430.214523,-430.213579,-430.256744,30.842,-1515.32755847,-1524.143432411,-1533.033352414,-1405.935169518 -gdb_127887,CN=c1nc([nH]nn1)N,3.92266,1.21876,0.94726,5.2383,77.85,-0.2258,-0.0594,0.1664,1194.6123,0.113327,-446.28087,-446.27257,-446.271626,-446.313922,30.541,-1402.95324675,-1411.075095737,-1419.372019735,-1299.588081743 -gdb_127888,CN=c1nc([nH]nn1)O,3.95778,1.21976,0.94727,3.3287,72.53,-0.2359,-0.0682,0.1677,1171.5714,0.101194,-466.163227,-466.155284,-466.154339,-466.19611,28.901,-1341.402143958,-1348.859460914,-1356.562761398,-1244.668494063 -gdb_127889,CN=C1N=NNC=C1C,2.43717,1.65224,0.99672,4.4429,84.02,-0.2109,-0.0496,0.1613,1165.4957,0.135697,-414.166642,-414.15773,-414.156786,-414.201443,31.826,-1628.482491386,-1637.998665371,-1647.481581379,-1513.460091686 -gdb_127890,CN=C1N=NNC=C1N,2.5722,1.65294,1.01316,4.8883,82.9,-0.1919,-0.0369,0.155,1124.9763,0.125308,-430.221613,-430.213126,-430.212182,-430.255068,31.432,-1514.373117281,-1523.266802338,-1532.156722341,-1404.883464434 -gdb_127891,CN=C1N=NNN=C1C,2.53361,1.64145,1.00839,1.9211,80.31,-0.2296,-0.0596,0.17,1139.8664,0.123746,-430.200154,-430.191367,-430.190423,-430.234855,30.913,-1500.90740165,-1509.612834007,-1518.50275401,-1392.199625017 -gdb_127892,CN=C1N=NNN=C1N,2.69312,1.63972,1.02562,2.8247,78.2,-0.2116,-0.0431,0.1685,1099.2886,0.113372,-446.264675,-446.256049,-446.255105,-446.298743,30.611,-1392.790738495,-1400.708019548,-1409.004943546,-1290.063122632 -gdb_127893,CN=C1N=NOC(C)=N1,1.56237,1.09375,0.6547,2.3445,72.72,-0.2496,-0.0271,0.2225,1639.222,0.105578,-450.194637,-450.182013,-450.181069,-450.238512,36.248,-1509.716372992,-1515.125500572,-1523.42242457,-1413.502928058 -gdb_127894,CN=C1N=NOC(N)=N1,1.48271,1.19958,0.6937,2.0651,68.64,-0.2477,-0.0082,0.2396,1544.0691,0.09531,-466.263299,-466.250856,-466.249912,-466.307205,35.893,-1404.198224606,-1408.831751062,-1416.535679055,-1314.381606418 -gdb_127895,CN=C1N=NOC(O)=N1,1.57356,1.11182,0.66068,2.2319,64.56,-0.2629,-0.0191,0.2438,1567.9662,0.083792,-486.140864,-486.129102,-486.128158,-486.183858,33.67,-1339.640098686,-1343.812406027,-1350.923338015,-1255.988756423 -gdb_127896,CN=C1N=NOC=C1C,2.45424,1.60232,0.98108,1.7423,81.46,-0.2328,-0.0757,0.1571,1166.6746,0.121571,-434.022724,-434.013804,-434.01286,-434.056555,31.902,-1550.443589619,-1559.066190788,-1567.956110791,-1441.550070322 -gdb_127897,CN=C1N=NOC=C1N,2.57679,1.61836,1.00103,3.1777,79.86,-0.2102,-0.0672,0.143,1122.6939,0.111453,-450.072197,-450.063782,-450.062838,-450.105314,31.073,-1432.884171032,-1440.934483993,-1449.231407991,-1329.919984276 -gdb_127898,CN=C1N=NON=C1C,2.51467,1.62736,1.00012,2.642,76.41,-0.2517,-0.0866,0.1651,1133.4813,0.109515,-450.035341,-450.026669,-450.025725,-450.069368,30.807,-1409.756699328,-1417.645742476,-1425.942666474,-1307.363545762 -gdb_127899,CN=C1N=NON=C1N,2.65453,1.63264,1.01772,3.7056,74.08,-0.2419,-0.0804,0.1615,1092.7593,0.099208,-466.095096,-466.086687,-466.085743,-466.128369,30.349,-1298.649328279,-1305.814226041,-1313.518154034,-1202.160406894 -gdb_127900,CN=C1NC(=N)C=NO1,3.84644,1.22468,0.93432,1.4745,76.3,-0.2432,-0.0713,0.1719,1199.1515,0.11278,-450.104933,-450.096535,-450.095591,-450.139604,29.672,-1453.426305656,-1461.48728627,-1469.784210268,-1351.437267886 -gdb_127901,CN=C1NC(=N)N=NO1,4.0036,1.20739,0.933,0.3523,74.16,-0.2534,-0.0985,0.155,1186.1374,0.099765,-466.140695,-466.132164,-466.131219,-466.175567,29.544,-1327.26311117,-1334.351452834,-1342.054753318,-1231.777576676 -gdb_127902,CN=C1NC(=N)NN=N1,3.91902,1.21401,0.9322,2.0734,78.62,-0.2427,-0.0736,0.1691,1201.0128,0.113612,-446.283493,-446.275169,-446.274225,-446.317122,29.983,-1404.599202857,-1412.705991628,-1421.002915626,-1301.596110543 -gdb_127903,CN=C1NC(=N)ON=C1,3.8214,1.18654,0.91048,2.6783,77.48,-0.2464,-0.0701,0.1764,1223.9262,0.112755,-450.105033,-450.096781,-450.095837,-450.138601,29.732,-1453.489056556,-1461.641653484,-1469.938577482,-1350.807876359 -gdb_127904,CN=C1NC(=N)ON=N1,3.97316,1.20579,0.93035,1.5319,75.35,-0.2555,-0.098,0.1575,1189.2612,0.09967,-466.142189,-466.133844,-466.132899,-466.175862,29.692,-1328.200609616,-1335.405667954,-1343.108968438,-1231.962691831 -gdb_127905,CN=c1[nH]c(no1)C#C,6.92108,0.90875,0.80736,3.5003,76.95,-0.2218,-0.0488,0.1731,1352.2314,0.099266,-432.816515,-432.807787,-432.806842,-432.850898,30.6,-1421.388206152,-1428.354183561,-1436.057484045,-1326.212033595 -gdb_127906,CN=c1[nH]c(no1)C#N,6.91945,0.90593,0.8051,2.3603,71.03,-0.2434,-0.0758,0.1676,1328.0406,0.088721,-448.913174,-448.904759,-448.903814,-448.947347,28.746,-1333.438427239,-1339.711634712,-1346.821939191,-1244.507851759 -gdb_127907,CN=c1[nH]c(=O)cno1,3.85545,1.22089,0.93265,0.762,70.07,-0.2581,-0.0816,0.1765,1179.5651,0.100474,-470.004192,-469.995957,-469.995013,-470.038918,28.679,-1402.481359982,-1409.756071819,-1417.459999812,-1307.26439934 -gdb_127908,CN=c1[nH]c(=O)nno1,3.94888,1.20198,0.92686,2.1734,68.02,-0.2683,-0.1087,0.1595,1172.1871,0.087176,-486.037815,-486.029325,-486.028381,-486.072461,28.899,-1274.975923745,-1281.201440534,-1288.3123725221,-1186.08613635 -gdb_127909,CN=C1NC(=O)NN=C1,3.81363,1.19279,0.91383,2.3786,74.83,-0.243,-0.0626,0.1804,1211.997,0.114351,-450.164214,-450.156009,-450.155065,-450.198428,29.244,-1490.625666685,-1498.807756536,-1507.104680534,-1388.349857302 -gdb_127910,CN=C1NC(=O)NN=N1,3.96392,1.20946,0.93202,0.5093,72.29,-0.256,-0.0816,0.1744,1179.8121,0.101796,-466.191579,-466.183543,-466.182599,-466.224908,28.591,-1359.193279126,-1366.592237745,-1374.296165738,-1262.739498245 -gdb_127911,CN=c1cnoc(=O)[nH]1,3.84009,1.1848,0.91052,4.488,71.32,-0.2692,-0.0776,0.1916,1203.2568,0.100916,-470.010123,-470.002145,-470.001201,-470.04334,28.46,-1406.203115861,-1413.639097511,-1421.343025504,-1310.039244138 -gdb_127912,CN=C1NC(=O)ON=N1,3.99534,1.20284,0.9298,3.5876,69.01,-0.2808,-0.1064,0.1744,1169.1314,0.087741,-486.046166,-486.038058,-486.037114,-486.079533,28.483,-1280.2162514041,-1286.681476631,-1293.792408619,-1190.523879998 -gdb_127913,CN=c1[nH]c(no1)C=O,6.99188,0.87579,0.78216,3.3858,70.35,-0.2334,-0.0952,0.1382,1378.3882,0.099115,-469.987709,-469.978936,-469.977992,-470.022402,29.622,-1392.138129135,-1399.07524113,-1406.779169123,-1296.900460696 -gdb_127914,CN=c1[nH]c(no1)CN,6.33947,0.85145,0.76065,2.5076,73.95,-0.2168,0.009,0.2258,1480.5152,0.135905,-451.30846,-451.298888,-451.297944,-451.346914,32.833,-1580.798709985,-1589.900100521,-1599.383016529,-1467.81257699 -gdb_127915,CN=c1[nH]c(no1)CO,4.90235,0.91338,0.7978,2.7125,70.64,-0.2179,-0.0052,0.2126,1408.1948,0.123589,-471.185718,-471.176588,-471.175644,-471.220619,31.772,-1516.047938802,-1524.538135572,-1533.428055575,-1407.569830463 -gdb_127916,CN=c1[nH]c(nn1C)O,2.4485,1.45128,0.9218,2.4506,74.7,-0.1782,0.0479,0.2261,1237.8645,0.135203,-451.335039,-451.325262,-451.324318,-451.37094,33.568,-1597.477271696,-1606.450022887,-1615.932938895,-1482.889108224 -gdb_127917,CN=c1[nH]cnn1C=O,2.81652,1.39691,0.93932,6.3163,73.38,-0.2204,-0.0308,0.1897,1182.505,0.112766,-450.147343,-450.13881,-450.137866,-450.180986,29.699,-1480.038962346,-1488.015229245,-1496.312153243,-1377.404845324 -gdb_127918,CN=C1NC=NNC1=N,2.67823,1.57909,0.99965,3.8054,79.5,-0.2113,-0.0229,0.1884,1136.9119,0.126089,-430.242626,-430.234322,-430.233378,-430.275747,30.674,-1527.558963898,-1536.567483102,-1545.457403105,-1417.859723045 -gdb_127919,CN=c1c(=O)[nH]nc[nH]1,2.69588,1.57906,1.00209,5.1011,74.08,-0.2265,-0.0345,0.192,1118.2992,0.114261,-450.148545,-450.140525,-450.13958,-450.18132,29.389,-1480.793228164,-1489.09140718,-1497.387703669,-1377.61443333 -gdb_127920,CN=C1NC=NOC1=N,3.17609,1.4838,1.01764,2.4177,74.98,-0.2351,-0.0473,0.1878,1104.3179,0.112829,-450.099516,-450.091269,-450.090325,-450.133193,29.732,-1450.027089403,-1458.182823876,-1466.479747874,-1347.414307687 -gdb_127921,CN=c1c(=O)onc[nH]1,3.22438,1.49766,1.02915,4.2646,70.08,-0.2475,-0.0625,0.185,1079.9653,0.100587,-469.998962,-469.990832,-469.989888,-470.032596,28.83,-1399.199487912,-1406.540088194,-1414.244016187,-1303.297287442 -gdb_127922,CN=C1NN=C(C)C=C1,4.69342,1.04622,0.86475,1.9599,88.21,-0.2009,-0.047,0.1539,1345.9748,0.148464,-398.147749,-398.139123,-398.138179,-398.180884,32.232,-1765.231135193,-1775.815957005,-1785.891869018,-1642.785931532 -gdb_127923,CN=C1NN=C(C)C=N1,5.08988,1.03731,0.87098,2.6713,85.02,-0.2083,-0.0715,0.1368,1328.3615,0.13644,-414.197167,-414.188375,-414.187431,-414.23124,31.386,-1647.637203611,-1657.228678676,-1666.711594684,-1532.157977359 -gdb_127924,Cc1ncc(=NC)[nH]n1,4.93467,1.05807,0.88082,1.7173,83.71,-0.2163,-0.0653,0.151,1311.042,0.136417,-414.196517,-414.187931,-414.186987,-414.229771,31.434,-1647.229322761,-1656.95006468,-1666.432980688,-1531.236166638 -gdb_127925,CN=c1[nH]c(n[nH]1)CO,4.76011,0.91248,0.79337,1.7558,74.4,-0.1931,0.0101,0.2032,1426.5863,0.136347,-451.326832,-451.317501,-451.316557,-451.361416,33.006,-1592.327305333,-1601.579925538,-1611.062841546,-1476.912712508 -gdb_127926,CN=C1NN=C(N)C=N1,5.13344,1.04953,0.8773,3.692,81.87,-0.1924,-0.0686,0.1238,1286.181,0.125603,-430.246793,-430.238194,-430.237249,-430.280608,31.26,-1530.173793901,-1538.99719795,-1547.886490444,-1420.910044294 -gdb_127927,CN=c1cnc(n[nH]1)N,5.02131,1.07188,0.88895,2.247,80.56,-0.1959,-0.0617,0.1342,1266.7655,0.125878,-430.251442,-430.24312,-430.242175,-430.284212,31.228,-1533.091083242,-1542.088307284,-1550.977599778,-1423.17158673 -gdb_127928,CN=c1[nH]c(n[nH]1)C#C,6.6856,0.90614,0.80201,1.2102,82.22,-0.1958,-0.0311,0.1647,1371.7737,0.111805,-412.9604,-412.951302,-412.950358,-412.994572,32.043,-1499.406400122,-1507.028751945,-1515.325675943,-1397.360259033 -gdb_127929,CN=c1[nH]c(n[nH]1)C#N,6.71859,0.90478,0.80142,2.9999,75.85,-0.2174,-0.057,0.1604,1344.5245,0.101515,-429.05996,-429.051288,-429.050343,-429.09377,29.974,-1413.277024818,-1420.277515222,-1427.980815706,-1317.381099438 -gdb_127930,CN=c1[nH]c(n[nH]1)C=O,6.8459,0.87226,0.77747,2.0563,76.68,-0.2093,-0.0765,0.1328,1396.7496,0.112195,-450.134438,-450.125588,-450.124644,-450.168403,30.641,-1471.940958701,-1479.718305247,-1488.015229245,-1369.508899577 -gdb_127931,CN=c1ccc(n[nH]1)O,4.79943,1.05958,0.87272,1.8842,79.45,-0.1973,-0.05,0.1473,1275.974,0.125551,-434.080595,-434.07254,-434.071596,-434.113079,30.613,-1586.758162958,-1595.923559412,-1604.813479415,-1477.019389038 -gdb_127932,CN=c1[nH]nc(n1C)O,3.33607,1.29458,0.94473,1.7605,73.52,-0.1886,0.0483,0.2369,1211.8149,0.136083,-451.335803,-451.326405,-451.325461,-451.370552,33.001,-1597.956688572,-1607.167265674,-1616.650181682,-1482.645634732 -gdb_127933,CN=c1cnc(n[nH]1)O,5.07819,1.07175,0.88992,0.2057,75.43,-0.2101,-0.0738,0.1362,1241.8951,0.113634,-450.128266,-450.120269,-450.119324,-450.160859,29.7,-1468.067973153,-1476.380584876,-1484.676881365,-1364.774971681 -gdb_127934,CN=c1[nH]c(=O)cn[nH]1,3.80345,1.21108,0.92395,3.176,74.2,-0.2385,-0.0628,0.1757,1200.5288,0.114273,-450.156577,-450.148486,-450.147541,-450.18956,29.389,-1485.833380452,-1494.087006329,-1502.383302818,-1382.78510749 -gdb_127935,CN=C1NN=CC(C)=C1,3.73141,1.14166,0.88383,1.8666,87.75,-0.2019,-0.045,0.157,1319.1383,0.148536,-398.146524,-398.137856,-398.136911,-398.179764,32.168,-1764.462436668,-1775.020903102,-1785.096187606,-1642.083121452 -gdb_127936,CN=C1NN=CC(C)=N1,3.69678,1.2061,0.91985,2.9876,83.3,-0.2178,-0.0666,0.1512,1263.2084,0.13619,-414.194344,-414.185693,-414.184748,-414.227846,31.452,-1645.865745704,-1655.545699538,-1665.027988037,-1530.028211813 -gdb_127937,CN=C1NN=CC(N)=C1,3.82788,1.15115,0.8906,3.137,85.17,-0.1904,-0.0358,0.1546,1277.8324,0.137756,-414.198442,-414.190018,-414.189074,-414.23116,32.123,-1648.437277586,-1658.259675963,-1667.742591971,-1532.107776639 -gdb_127938,CN=C1NN=CC(N)=N1,2.93424,1.38978,0.94887,4.1399,80.65,-0.2005,-0.0493,0.1513,1194.1836,0.125913,-430.263939,-430.255342,-430.254397,-430.297632,31.313,-1540.933063215,-1549.757722282,-1558.647014776,-1431.59275751 -gdb_127939,CN=C1NN=CC(O)=C1,3.84236,1.15115,0.89074,3.0494,79.98,-0.2002,-0.0462,0.154,1254.7802,0.125214,-434.073197,-434.064996,-434.064052,-434.105818,30.859,-1582.115851376,-1591.189631516,-1600.079551519,-1472.463046189 -gdb_127940,CN=C1NN=CC=C1C,2.42314,1.63875,0.98956,1.0366,86.45,-0.2032,-0.045,0.1582,1186.2846,0.148801,-398.148772,-398.140223,-398.139278,-398.181782,31.964,-1765.8730769,-1776.506216905,-1786.581501409,-1643.349434614 -gdb_127941,CN=C1NN=CC=C1N,2.55288,1.635,1.00327,1.6699,84.34,-0.1881,-0.0222,0.1659,1148.4508,0.138222,-414.208738,-414.200401,-414.199457,-414.241311,31.823,-1654.89811025,-1664.77510191,-1674.258017918,-1538.477620498 -gdb_127942,CN=C1NN=CC=C1O,2.50878,1.64153,0.99851,2.2211,79.76,-0.1984,-0.0358,0.1626,1137.9757,0.125804,-434.072408,-434.064414,-434.06347,-434.10482,30.346,-1581.620746775,-1590.824421278,-1599.714341281,-1471.836792207 -gdb_127943,CN=c1[nH]ncn1C=O,2.76833,1.40074,0.93568,2.8033,72.54,-0.2194,-0.0443,0.175,1184.3434,0.112733,-450.149517,-450.140787,-450.139843,-450.183586,29.822,-1481.403166912,-1489.255814538,-1497.552738536,-1379.036368724 -gdb_127944,CN=C1NN=CN=C1C,2.50886,1.64487,1.00586,1.3168,81.75,-0.2189,-0.0612,0.1577,1155.2476,0.136757,-414.198913,-414.190402,-414.189458,-414.232056,31.209,-1648.732834325,-1658.500639419,-1667.983555427,-1532.670024703 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-gdb_127949,CN=C1NN=NC(=N)N1,3.97699,1.21365,0.93538,3.1367,76.89,-0.2461,-0.0755,0.1706,1194.2267,0.113784,-446.283649,-446.275301,-446.274357,-446.317401,29.769,-1404.697094261,-1412.788822816,-1421.085746814,-1301.771185554 -gdb_127950,CN=c1[nH]c(=O)nn[nH]1,3.96834,1.21104,0.93335,4.8524,70.4,-0.2612,-0.0852,0.176,1175.8947,0.101553,-466.180909,-466.172791,-466.171847,-466.214358,28.687,-1352.497758096,-1359.845260977,-1367.54918897,-1256.119278295 -gdb_127951,CN=c1[nH]nnc(=O)o1,3.15018,1.41221,0.98099,3.9815,67.61,-0.2757,-0.0994,0.1763,1113.7802,0.088587,-486.050775,-486.04272,-486.041776,-486.0847,27.628,-1283.108440385,-1289.606923589,-1296.717855577,-1193.766219001 -gdb_127952,CN=C1NN=NC(C)=C1,3.9358,1.14062,0.89419,0.4105,83.78,-0.2236,-0.0636,0.16,1290.903,0.135929,-414.173315,-414.164675,-414.16373,-414.206681,31.491,-1632.669858943,-1642.356715376,-1651.839003875,-1516.746983828 -gdb_127953,CN=C1NN=NC(C)=N1,3.90143,1.20314,0.93022,1.651,78.84,-0.2423,-0.0842,0.1581,1236.2324,0.123812,-430.223964,-430.215368,-430.214424,-430.25756,30.682,-1515.84839094,-1524.673677516,-1533.563597519,-1406.447216862 -gdb_127954,CN=C1NN=NC(N)=C1,4.05577,1.15302,0.90335,1.4429,81.55,-0.2048,-0.0564,0.1484,1247.272,0.125372,-430.229433,-430.2211,-430.220156,-430.26217,31.349,-1519.280237661,-1528.270559104,-1537.160479107,-1409.340033352 -gdb_127955,CN=C1NN=NC(N)=N1,3.14652,1.3689,0.95955,2.3819,76.2,-0.2212,-0.0664,0.1548,1167.7428,0.113665,-446.298648,-446.289997,-446.289053,-446.332623,30.432,-1414.109101752,-1422.01069508,-1430.307619078,-1311.323127552 -gdb_127956,CN=C1NN=NC(O)=N1,3.18005,1.36572,0.96107,1.1484,71.26,-0.2378,-0.0842,0.1536,1148.265,0.102117,-466.171379,-466.163521,-466.162577,-466.204403,28.173,-1346.517597326,-1354.028252547,-1361.73218054,-1249.8724262 -gdb_127957,CN=C1NN=NC=C1C,2.46794,1.62599,0.99225,1.4515,82.21,-0.2253,-0.0635,0.1618,1166.589,0.136395,-414.173478,-414.164982,-414.164038,-414.20654,31.212,-1632.77214291,-1642.549360639,-1652.032276647,-1516.658505059 -gdb_127958,CN=c1c(cnn[nH]1)N,2.60967,1.61969,1.00594,2.9076,80.67,-0.2054,-0.0401,0.1653,1128.6361,0.125482,-430.232911,-430.224507,-430.223563,-430.265716,31.291,-1521.462713963,-1530.408482267,-1539.29840227,-1411.565180266 -gdb_127959,CN=c1[nH]nnn1C=O,2.83311,1.39776,0.94154,4.9663,69.63,-0.2416,-0.0633,0.1783,1165.7654,0.100068,-466.161392,-466.152826,-466.151882,-466.195245,29.083,-1340.250664943,-1347.317043792,-1355.020971785,-1244.125698778 -gdb_127960,CN=C1NN=NNC1=N,2.66008,1.60199,1.0062,1.3589,76.47,-0.2371,-0.0372,0.1998,1115.3505,0.11346,-446.250608,-446.24236,-446.241416,-446.283894,29.887,-1383.963569392,-1392.118048847,-1400.414972845,-1280.745241491 -gdb_127961,CN=c1c(=O)[nH]nn[nH]1,2.67781,1.59982,1.00786,2.7029,71.02,-0.2498,-0.0508,0.1989,1097.5901,0.101488,-466.154395,-466.146392,-466.145448,-466.187347,28.723,-1335.85998447,-1343.279650886,-1350.983578879,-1239.169632696 -gdb_127962,CN=C1OC(=O)NN=C1,2.99248,1.42529,0.97122,1.4175,71.37,-0.2578,-0.0677,0.1901,1136.6197,0.101307,-470.035032,-470.026941,-470.025997,-470.068981,28.298,-1421.8337375421,-1429.1988106751,-1436.9027386681,-1326.129202407 -gdb_127963,CN=C1OC(=O)NN=N1,3.95186,1.25049,0.95909,2.4227,68.41,-0.2725,-0.0974,0.1751,1142.9228,0.088738,-486.05519,-486.047296,-486.046352,-486.088734,27.555,-1285.87889262,-1292.4784047731,-1299.589336761,-1196.297590307 -gdb_127964,CN=c1cnoc(=O)o1,3.04825,1.41842,0.97379,3.5361,67.07,-0.2941,-0.0862,0.2079,1121.0609,0.087674,-489.879956,-489.871991,-489.871047,-489.913614,27.518,-1336.793090353,-1343.348676876,-1350.459608864,-1247.643514232 -gdb_127965,CN=C1OC(=O)ON=N1,3.96665,1.24218,0.95489,4.0685,65.23,-0.3,-0.1217,0.1784,1134.3032,0.074264,-505.909063,-505.900914,-505.89997,-505.943131,27.737,-1206.4538234721,-1212.004768086,-1218.5227040691,-1123.938900008 -gdb_127966,Cc1nn(c(=NC)o1)C,2.37081,1.48383,0.92877,1.743,79.54,-0.1961,0.0143,0.2103,1272.2182,0.146041,-435.284162,-435.274178,-435.273234,-435.320465,33.586,-1714.155667647,-1723.887704728,-1733.963616741,-1593.442388826 -gdb_127967,CN=c1n(nc(o1)N)C,2.39047,1.50985,0.93866,2.6725,75.63,-0.1851,0.0394,0.2245,1231.7083,0.135388,-451.333181,-451.323464,-451.32252,-451.368929,33.322,-1596.311359974,-1605.321761705,-1614.804677713,-1481.627187625 -gdb_127968,CN=c1n(nc(o1)O)C,2.39904,1.50752,0.93801,1.7672,70.93,-0.1962,0.0377,0.2339,1210.445,0.122766,-471.206811,-471.197277,-471.196332,-471.242185,32.293,-1529.2839861391,-1537.520669273,-1546.409961767,-1421.102689557 -gdb_127969,CN=c1n(nco1)C=O,2.86813,1.38931,0.94139,4.1964,69.59,-0.241,-0.0388,0.2022,1168.3036,0.100501,-470.020632,-470.0124,-470.011456,-470.054389,28.186,-1412.797607942,-1420.0742023061,-1427.778130299,-1316.972591079 -gdb_127970,CN=C1OC=NOC1=N,2.76312,1.58459,1.01334,2.9886,70.95,-0.2666,-0.0552,0.2113,1100.2803,0.099662,-469.964681,-469.956418,-469.955474,-469.998954,28.661,-1377.687851883,-1384.944993468,-1392.648921461,-1282.186629664 -gdb_127971,CN=c1c(=O)onco1,2.77263,1.59165,1.0175,4.8762,65.61,-0.2819,-0.0713,0.2105,1080.9458,0.087605,-489.863637,-489.85559,-489.854646,-489.897409,27.71,-1326.552770982,-1333.056901767,-1340.167833755,-1237.474730887 -gdb_127972,CN=C1ON=C(C)C=C1,4.64803,1.07112,0.88002,3.2117,84.21,-0.2268,-0.0665,0.1602,1314.7119,0.134691,-417.996539,-417.9878,-417.986855,-418.030226,31.72,-1682.616437798,-1692.241798349,-1701.724086848,-1567.255183238 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-gdb_127989,CN=C1ON=CC(C)=C1,3.78691,1.15113,0.89254,3.3894,84.2,-0.2262,-0.0652,0.161,1296.7692,0.134666,-417.99483,-417.986012,-417.985068,-418.028697,31.665,-1681.544024917,-1691.119812257,-1700.602728265,-1566.295721977 -gdb_127990,CN=C1ON=CC(C)=N1,3.74392,1.21664,0.92881,3.5022,79.7,-0.2432,-0.0871,0.1561,1241.3956,0.122388,-434.042347,-434.033569,-434.032624,-434.076826,30.905,-1562.757198726,-1571.468906173,-1580.358198667,-1454.270305261 -gdb_127991,CN=c1cc(cno1)N,3.88785,1.16105,0.89964,4.824,81.85,-0.2082,-0.0549,0.1534,1255.173,0.123944,-434.046765,-434.0382,-434.037256,-434.080105,31.605,-1565.529533488,-1574.374900352,-1583.264820355,-1456.327907272 -gdb_127992,CN=C1ON=CC(N)=N1,3.84422,1.23346,0.9395,5.2083,76.86,-0.2253,-0.0699,0.1554,1197.0058,0.111925,-450.105795,-450.097219,-450.096275,-450.139424,30.889,-1453.967218414,-1461.916502426,-1470.213426424,-1351.324316266 -gdb_127993,CN=C1ON=CC=C1C,2.4006,1.67854,0.99996,2.8091,82.67,-0.2283,-0.0655,0.1628,1164.9238,0.134927,-417.996827,-417.988112,-417.987167,-418.030482,31.491,-1682.79716039,-1692.437581157,-1701.919869656,-1567.415825542 -gdb_127994,CN=C1ON=CC=C1N,2.53367,1.67262,1.01396,3.8285,80.7,-0.209,-0.0422,0.1668,1126.9921,0.124133,-434.057831,-434.04917,-434.048226,-434.091332,31.503,-1572.473548082,-1581.258674082,-1590.148594085,-1463.372950815 -gdb_127995,CN=C1ON=CC=C1O,2.49407,1.67716,1.00908,3.9043,76.11,-0.2235,-0.0569,0.1666,1116.5394,0.111894,-453.920849,-453.912676,-453.911732,-453.954012,29.83,-1498.787048739,-1506.989846387,-1515.286770385,-1396.211917563 -gdb_127996,CN=c1n(cno1)C=O,2.80237,1.39438,0.93651,0.775,69.01,-0.2466,-0.056,0.1905,1171.6095,0.100128,-470.006566,-469.998225,-469.997281,-470.040954,28.38,-1403.971066348,-1411.179262231,-1418.883190224,-1308.542007664 -gdb_127997,CN=C1ON=CN=C1C,2.49236,1.68063,1.0163,1.0908,77.78,-0.2485,-0.0829,0.1656,1134.2361,0.122945,-434.046908,-434.038227,-434.037282,-434.08087,30.643,-1565.619267275,-1574.391843095,-1583.281135589,-1456.807951657 -gdb_127998,CN=C1ON=CN=C1N,2.6445,1.67007,1.03017,2.9415,75.02,-0.2323,-0.0553,0.177,1097.2436,0.112982,-450.118358,-450.11001,-450.109066,-450.15172,30.12,-1461.850613981,-1469.942970045,-1478.239894043,-1359.04016693 -gdb_127999,CN=C1ON=CN=C1O,2.61885,1.67425,1.02782,1.6867,70.91,-0.246,-0.0722,0.1738,1084.9633,0.100652,-469.984871,-469.976883,-469.975939,-470.018267,28.407,-1390.357258593,-1397.786965153,-1405.490893146,-1294.305710981 -gdb_128000,CN=C1ON=CNC1=N,2.61281,1.64445,1.0156,4.4317,75.41,-0.2418,-0.0415,0.2003,1111.8388,0.112406,-450.093025,-450.0846,-450.083656,-450.127348,29.885,-1445.953928484,-1453.997966355,-1462.294890353,-1343.746517582 -gdb_128001,CN=c1c(=O)[nH]cno1,2.62918,1.64356,1.01773,3.4118,70.12,-0.2526,-0.0571,0.1955,1093.329,0.100435,-469.997186,-469.988982,-469.988038,-470.031252,28.736,-1398.085031928,-1405.3791965441,-1413.083124537,-1302.453915346 -gdb_128002,CN=C1ON=COC1=N,2.69939,1.63407,1.02439,2.3172,70.68,-0.2646,-0.0574,0.2072,1090.253,0.099576,-469.964079,-469.95579,-469.954846,-469.999118,28.646,-1377.310091465,-1384.550917816,-1392.254845809,-1282.28954114 -gdb_128003,CN=c1c(=O)ocno1,2.71132,1.63989,1.02842,2.2089,65.56,-0.2751,-0.0758,0.1992,1070.9316,0.087428,-489.863431,-489.855322,-489.854378,-489.897959,27.713,-1326.423504128,-1332.888729355,-1339.999661343,-1237.819860837 -gdb_128004,CN=c1oc(=O)nno1,4.00051,1.24698,0.97476,2.3843,63.91,-0.2867,-0.1251,0.1616,1121.3731,0.074086,-505.898475,-505.890217,-505.889273,-505.932425,27.96,-1199.80975818,-1205.292304313,-1211.810240296,-1117.2207886541 -gdb_128005,CN=C1ON=NC(C)=C1,3.95453,1.1432,0.89667,2.5678,80.91,-0.2432,-0.0884,0.1548,1276.4804,0.121575,-434.0291,-434.02012,-434.019176,-434.063448,31.61,-1554.444587003,-1563.029537632,-1571.919457635,-1445.875489859 -gdb_128006,CN=C1ON=NC(C)=N1,3.9166,1.20672,0.94007,1.7656,76.25,-0.2551,-0.1072,0.1478,1217.9757,0.109521,-450.078222,-450.069378,-450.068434,-450.112569,30.791,-1436.664912757,-1444.446024357,-1452.742948355,-1334.472562071 -gdb_128007,CN=C1ON=NC(N)=C1,4.10286,1.15903,0.90928,3.7782,78.57,-0.2197,-0.0796,0.1401,1229.0497,0.111174,-450.083319,-450.074712,-450.073767,-450.116873,31.277,-1439.86332613,-1447.793157363,-1456.089453852,-1337.173360807 -gdb_128008,CN=C1ON=NC(N)=N1,4.0672,1.22939,0.94961,3.6203,72.94,-0.2391,-0.0925,0.1466,1171.3903,0.099101,-466.144034,-466.135175,-466.134231,-466.178983,30.524,-1329.358363721,-1336.240882433,-1343.944810426,-1233.92114742 -gdb_128009,CN=C1ON=NC(O)=N1,4.11029,1.22605,0.94994,2.4462,67.61,-0.2609,-0.1109,0.15,1151.3027,0.087353,-486.013916,-486.005778,-486.004834,-486.048221,28.388,-1259.979086154,-1266.4254861111,-1273.5364180991,-1170.87531819 -gdb_128010,CN=C1ON=NC=C1C,2.46895,1.64217,0.99831,2.5445,79.13,-0.2472,-0.0884,0.1588,1148.7342,0.12194,-434.029442,-434.020554,-434.01961,-434.063524,31.416,-1554.659195081,-1563.301876538,-1572.191796541,-1445.923180543 -gdb_128011,CN=C1ON=NC=C1N,2.65962,1.58466,0.99915,4.356,78.62,-0.2306,-0.0652,0.1655,1121.9409,0.110886,-450.093791,-450.08488,-450.083936,-450.127822,31.658,-1446.434600378,-1454.173668875,-1462.470592873,-1344.043956848 -gdb_128012,CN=C1ON=NC=C1O,2.57369,1.63779,1.00712,3.2795,72.93,-0.2432,-0.0803,0.1629,1101.0567,0.098903,-469.953122,-469.944774,-469.94383,-469.986833,29.699,-1370.434475352,-1377.638278672,-1385.342206665,-1274.580593075 -gdb_128013,CN=c1n(nno1)C=O,2.85854,1.39303,0.94207,2.9748,66.07,-0.2666,-0.0801,0.1865,1153.6433,0.087304,-486.021745,-486.013459,-486.012515,-486.055739,27.893,-1264.891854115,-1271.24538274,-1278.356314728,-1175.592930852 -gdb_128014,CN=C1ON=NNC1=N,2.67264,1.6148,1.0153,2.2224,72.81,-0.2639,-0.0598,0.204,1097.3459,0.099529,-466.105864,-466.097425,-466.096481,-466.140317,29.38,-1305.406345191,-1312.552417683,-1320.256345676,-1209.657884426 -gdb_128015,CN=c1c(=O)[nH]nno1,2.68785,1.61226,1.01563,0.9913,67.39,-0.278,-0.0759,0.2022,1080.4772,0.087509,-486.00801,-485.999777,-485.998832,-486.042192,28.299,-1256.273018,-1262.659804602,-1269.770109081,-1167.092066429 -gdb_128016,CN=C1ON=NOC1=N,2.72108,1.60542,1.01882,0.7747,68.82,-0.2803,-0.0689,0.2113,1081.5411,0.085915,-485.957745,-485.949385,-485.94844,-485.992333,28.594,-1224.731278115,-1231.038371074,-1238.148675553,-1135.805095198 -gdb_128017,CN=c1c(=O)onno1,2.72594,1.61164,1.02233,2.9091,63.43,-0.296,-0.0876,0.2084,1062.9704,0.07378,-505.855184,-505.847011,-505.846066,-505.889343,27.709,-1172.644266061,-1178.180150459,-1184.697458933,-1090.186445916 -gdb_128018,CN=CNc1ccno1,4.86557,0.93936,0.7912,5.0057,80.7,-0.2151,-0.0098,0.2053,1408.4726,0.124384,-434.054179,-434.045698,-434.044753,-434.088459,30.174,-1570.181885214,-1579.0799628341,-1587.969255328,-1461.570117458 -gdb_128019,CN=CNc1cnn[nH]1,4.96496,0.90759,0.77098,6.5855,77.89,-0.2172,-0.0052,0.2119,1423.5524,0.125346,-430.23854,-430.229968,-430.229024,-430.272329,30.521,-1524.994962124,-1533.835308916,-1542.725228919,-1415.714897283 -gdb_128020,CN=CNc1cnno1,5.07087,0.9226,0.78436,5.9963,77.18,-0.2302,-0.0307,0.1996,1396.0156,0.111691,-450.096804,-450.088304,-450.08736,-450.130823,29.922,-1448.325284995,-1456.322259691,-1464.619183689,-1345.927111357 -gdb_128021,CN=CNc1c[nH]nc1,4.78524,0.90271,0.76302,4.255,82.03,-0.1948,0.0206,0.2154,1455.6124,0.137857,-414.201809,-414.193214,-414.192269,-414.235563,31.283,-1650.550100389,-1660.265194727,-1669.747483226,-1534.870698766 -gdb_128022,CN=CNc1c[nH]nn1,4.9817,0.91952,0.77998,2.6254,77.31,-0.21,0.003,0.213,1410.6363,0.126064,-430.248066,-430.239816,-430.238872,-430.281386,29.907,-1530.972612858,-1540.015017548,-1548.904937551,-1421.398246296 -gdb_128023,CN=CNc1cnoc1,4.78818,0.91226,0.76991,4.6031,76.88,-0.2146,-0.0076,0.2071,1425.7655,0.124776,-434.053998,-434.045646,-434.044702,-434.087485,30.092,-1570.068306085,-1579.047332366,-1587.937252369,-1460.958923692 -gdb_128024,CN=CNc1conn1,4.91462,0.92882,0.78498,4.177,73.29,-0.226,-0.0352,0.1908,1385.9285,0.112491,-450.101067,-450.092885,-450.091941,-450.134387,29.278,-1451.000355862,-1459.1968784201,-1467.493802418,-1348.163553433 -gdb_128025,CN=CNc1[nH]ncn1,4.75457,0.99148,0.82458,4.3098,76.97,-0.2236,-0.0071,0.2165,1349.2854,0.127083,-430.281642,-430.273576,-430.272632,-430.314638,29.264,-1552.041855042,-1561.199721388,-1570.089641391,-1442.264175564 -gdb_128026,CN=CNc1ncno1,5.04559,0.95307,0.80563,3.863,74.88,-0.2402,-0.0223,0.2179,1369.4205,0.113391,-450.124825,-450.116662,-450.115717,-450.158468,28.649,-1465.908714684,-1474.117159913,-1482.413456402,-1363.274597662 -gdb_128027,CN=CNc1cc[nH]n1,4.96972,0.90292,0.76773,1.1373,81.98,-0.1986,0.0187,0.2173,1450.82,0.138053,-414.210792,-414.20232,-414.201376,-414.244308,31.056,-1656.187013736,-1665.979291681,-1675.462207689,-1540.358264971 -gdb_128028,CN=CNc1nc[nH]n1,5.2132,0.90582,0.77543,1.6815,77.85,-0.2102,0.0093,0.2195,1429.9945,0.126352,-430.268975,-430.260631,-430.259687,-430.302728,29.791,-1544.093198539,-1553.076617383,-1561.966537386,-1434.790543374 -gdb_128029,CN=CNc1cn[nH]n1,4.93815,0.92113,0.78007,2.3324,77.37,-0.2137,-0.0018,0.2118,1411.765,0.126591,-430.25165,-430.243353,-430.242409,-430.285087,29.809,-1533.221605114,-1542.234516881,-1551.124436884,-1423.720657105 -gdb_128030,CN=CNc1n[nH]nn1,5.25455,0.91036,0.77966,3.6029,74.23,-0.2269,-0.0233,0.2036,1403.991,0.113998,-446.283854,-446.275573,-446.274628,-446.31815,28.86,-1404.825733606,-1412.959505264,-1421.255801753,-1302.241189795 -gdb_128031,CN=CNc1ccon1,4.99683,0.90183,0.76758,2.2862,77.52,-0.2244,-0.0096,0.2148,1431.3346,0.125091,-434.061224,-434.052995,-434.052051,-434.094665,29.776,-1574.602686119,-1583.658896007,-1592.54881601,-1465.464438312 -gdb_128032,CN=CNc1ncon1,5.19113,0.91396,0.78088,2.8965,73.68,-0.2346,-0.0211,0.2135,1403.9314,0.113225,-450.121627,-450.113474,-450.11253,-450.155146,28.775,-1463.901940902,-1472.116661221,-1480.413585219,-1361.190012764 -gdb_128033,CN=CNc1cnon1,4.88244,0.92294,0.77995,4.765,73.44,-0.2404,-0.0395,0.2008,1393.7213,0.112937,-450.08474,-450.076623,-450.075679,-450.118132,28.928,-1440.755016419,-1448.992327062,-1457.28925106,-1337.963394638 -gdb_128034,CN=CNc1nnon1,5.28288,0.91128,0.78096,4.4226,70.29,-0.2509,-0.0643,0.1865,1383.8709,0.100217,-466.123515,-466.115394,-466.11445,-466.157079,28.345,-1316.48250655,-1323.828126904,-1331.532054897,-1220.176190284 -gdb_128035,CN=COc1ccn[nH]1,4.68255,1.00185,0.82952,3.6855,76.44,-0.2226,-0.0074,0.2152,1347.1907,0.125664,-434.079505,-434.071447,-434.070503,-434.112659,29.325,-1586.074178148,-1595.237692075,-1604.127612078,-1476.755835258 -gdb_128036,CN=COc1ccno1,6.6836,0.79706,0.71635,0.7675,75.32,-0.2423,-0.0204,0.2219,1521.2141,0.111674,-453.926671,-453.91836,-453.917415,-453.961224,28.927,-1502.4404061371,-1510.556607543,-1518.852904032,-1400.737512471 -gdb_128037,CN=COc1cnno1,4.2365,0.99567,0.91194,4.643,67.37,-0.2678,-0.0371,0.2307,1274.522,0.099214,-469.965217,-469.957035,-469.956091,-469.999278,28.3,-1378.024196707,-1385.332166521,-1393.036094514,-1282.38994258 -gdb_128038,CN=COc1c[nH]nc1,6.35947,0.75753,0.69756,2.3235,76.51,-0.2311,0.008,0.239,1577.5912,0.125039,-434.069113,-434.060741,-434.059797,-434.103157,29.819,-1579.5531046201,-1588.519580721,-1597.409500724,-1470.79324474 -gdb_128039,CN=COc1c[nH]nn1,6.86029,0.78047,0.70506,2.976,73.69,-0.2363,-0.015,0.2213,1536.2746,0.112918,-450.111201,-450.102918,-450.101974,-450.145863,28.836,-1457.359532068,-1465.492676217,-1473.789600215,-1355.364846717 -gdb_128040,CN=COc1cnoc1,6.55377,0.75153,0.69008,2.7878,72.56,-0.2504,-0.0248,0.2256,1569.022,0.1117,-453.916446,-453.90824,-453.907295,-453.950417,28.816,-1496.0241266121,-1504.206216463,-1512.502512952,-1393.956022708 -gdb_128041,CN=COc1conn1,6.82727,0.77462,0.70412,1.5629,70.01,-0.2552,-0.054,0.2012,1522.2602,0.09928,-469.962023,-469.953836,-469.952892,-469.996231,28.226,-1376.019932961,-1383.32476523,-1391.028693223,-1280.4779226571 -gdb_128042,CN=COc1ncno1,4.13368,1.02992,0.95531,2.6729,65.71,-0.2821,-0.0235,0.2586,1242.7406,0.100522,-469.990379,-469.982387,-469.981442,-470.024454,27.378,-1393.8135781651,-1401.240774689,-1408.944075173,-1298.188109164 -gdb_128043,CN=COc1cc[nH]n1,6.60922,0.78438,0.70754,3.9307,77.17,-0.2288,0.0071,0.2359,1554.7525,0.124957,-434.078323,-434.069877,-434.068933,-434.112526,29.997,-1585.33246251,-1594.252502945,-1603.142422948,-1476.672376561 -gdb_128044,CN=COc1nc[nH]n1,6.88931,0.79758,0.72071,4.879,72.57,-0.2445,-0.0068,0.2377,1512.7537,0.11362,-450.140214,-450.132011,-450.131067,-450.174277,28.556,-1475.565450685,-1483.748795554,-1492.045719552,-1373.194887443 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-gdb_128049,CN=COc1cnon1,7.12978,0.76738,0.69593,1.9071,69.62,-0.2725,-0.0549,0.2176,1534.5719,0.099589,-469.948194,-469.940003,-469.939059,-469.983175,27.972,-1367.342111,-1374.644433233,-1382.348361226,-1272.2851651531 -gdb_128050,CN=COc1nnon1,7.34217,0.77967,0.70849,3.1516,65.85,-0.2872,-0.082,0.2052,1495.649,0.087276,-485.989937,-485.981884,-485.980939,-486.024249,27.216,-1244.932047843,-1251.431786065,-1258.542090544,-1155.832672442 -gdb_128051,CNC(=N)c1ccno1,4.37055,1.07213,0.86566,0.7106,75.31,-0.2298,-0.0463,0.1835,1289.028,0.1249,-434.066949,-434.058169,-434.057224,-434.102069,30.516,-1578.1951751441,-1586.9056275731,-1595.794920067,-1470.110514948 -gdb_128052,CNC(=[NH2+])C1=CN=N[N-]1,4.30932,1.07614,0.8659,11.0498,79.52,-0.2256,-0.0414,0.1842,1281.0586,0.125391,-430.244714,-430.235725,-430.234781,-430.279118,31.276,-1528.86920269,-1537.4478782291,-1546.337798232,-1419.975055884 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-gdb_128093,Cc1c(n[nH]c1NC)N,3.12622,1.22148,0.89133,3.3062,80.6,-0.1815,0.0593,0.2408,1309.0468,0.160165,-415.405213,-415.39516,-415.394216,-415.440073,36.017,-1777.845321111,-1788.422612815,-1799.091520833,-1649.48898267 -gdb_128094,Cc1c(noc1NC)N,3.14792,1.24118,0.90289,3.7348,77.64,-0.1933,0.0364,0.2297,1283.8177,0.147577,-435.266006,-435.256341,-435.255397,-435.300565,34.632,-1702.762614243,-1712.6948266951,-1722.770738708,-1580.9549597261 -gdb_128095,Cc1c([nH]nc1O)NC,3.12855,1.22654,0.89487,3.3414,76.34,-0.1875,0.0538,0.2413,1283.3498,0.147635,-435.286605,-435.276683,-435.275739,-435.322085,34.916,-1715.6886721341,-1725.459614773,-1735.535526786,-1594.458953406 -gdb_128096,Cc1c(noc1NC)O,3.14972,1.24558,0.90608,3.0031,73.58,-0.1994,0.0298,0.2292,1259.2064,0.135229,-455.145874,-455.136445,-455.1355,-455.180618,33.317,-1639.6496415501,-1648.841393382,-1658.323681881,-1524.695640331 -gdb_128097,Cc1cnn(c1NC)C,2.04545,1.74867,0.99811,3.1345,83.67,-0.1951,0.0368,0.2319,1227.2298,0.171415,-399.345118,-399.335187,-399.334243,-399.380392,35.035,-1888.7393391001,-1900.2823671551,-1911.544271178,-1754.265415418 -gdb_128098,Cc1c(cnn1C)NC,3.19399,1.21051,0.89396,2.5389,84.69,-0.1824,0.0323,0.2146,1332.7705,0.171343,-399.345439,-399.33556,-399.334616,-399.38051,35.059,-1888.940769489,-1900.516428012,-1911.778332035,-1754.33946148 -gdb_128099,Cc1c(nnn1C)NC,3.24123,1.23621,0.91147,4.3071,80.93,-0.1924,0.0125,0.2049,1300.2286,0.159442,-415.389617,-415.379872,-415.378927,-415.424504,34.164,-1768.058690747,-1778.829255223,-1789.497535732,-1639.719295049 -gdb_128100,Cc1c(n(nn1)C)NC,2.06174,1.75917,1.01523,4.905,79.47,-0.2164,0.014,0.2303,1200.9439,0.159379,-415.386718,-415.376895,-415.37595,-415.42214,34.038,-1766.239542156,-1776.96116093,-1787.629441439,-1638.235863773 -gdb_128101,Cc1c(c(n[nH]1)C)NC,1.88985,1.78294,0.98494,1.6349,82.86,-0.1993,0.0337,0.2329,1247.4499,0.17114,-399.353237,-399.343151,-399.342207,-399.388788,35.711,-1893.834084671,-1905.279848831,-1916.541752854,-1759.533980982 -gdb_128102,Cc1c(c(n[nH]1)N)NC,1.87236,1.83479,0.99065,1.5688,79.37,-0.1961,0.038,0.234,1217.1921,0.160395,-415.401979,-415.3921,-415.391156,-415.436976,35.481,-1775.815957005,-1786.5024352751,-1797.171343293,-1647.545587297 -gdb_128103,Cc1c(c(n[nH]1)O)NC,1.94064,1.80153,0.99794,1.333,75.23,-0.2109,0.0322,0.243,1192.4477,0.148252,-435.282516,-435.273018,-435.272074,-435.317108,34.224,-1713.122787833,-1723.159794288,-1733.235706301,-1591.3358411131 -gdb_128104,Cc1c(c(on1)C)NC,1.85034,1.82814,0.98853,3.2465,79.1,-0.2186,0.0038,0.2224,1231.0952,0.15805,-419.207614,-419.197755,-419.196811,-419.24303,34.617,-1814.725280059,-1825.424936018,-1836.093844036,-1687.078026788 -gdb_128105,Cc1c(c(no1)N)NC,1.91537,1.8089,0.99512,3.4736,75.71,-0.2231,0.0118,0.2349,1199.6556,0.147525,-435.257317,-435.247805,-435.246861,-435.29179,34.235,-1697.310188542,-1707.3384098711,-1717.4143218841,-1575.448568251 -gdb_128106,Cc1c(c(no1)O)NC,1.97513,1.78559,1.00201,1.9682,71.74,-0.2322,0.0047,0.2369,1175.5494,0.135451,-455.136458,-455.127321,-455.126377,-455.170863,32.765,-1633.7410168061,-1643.116001266,-1652.598917274,-1518.574290036 -gdb_128107,CNc1c(cn[nH]1)C#C,2.20432,1.57902,0.92975,3.9587,82.32,-0.1937,0.0245,0.2182,1213.2102,0.124992,-396.915016,-396.906187,-396.905243,-396.948658,32.361,-1619.53170301,-1628.212035007,-1637.10195501,-1510.7756081841 -gdb_128108,CNc1c(cn[nH]1)C#N,2.23653,1.57155,0.93074,5.7398,76.04,-0.2187,0.0052,0.2239,1188.3774,0.1149,-413.023147,-413.014709,-413.013765,-413.056623,30.089,-1538.780707345,-1546.817215108,-1555.114139106,-1436.297819992 -gdb_128109,CNc1c(cno1)C#C,2.31022,1.54144,0.93143,3.6349,79.53,-0.2038,0.0062,0.21,1198.2872,0.111765,-416.772556,-416.763817,-416.762873,-416.80632,31.404,-1542.407709365,-1550.2559644281,-1558.552888426,-1440.4657347701 -gdb_128110,CNc1c(cno1)C#N,2.33271,1.54037,0.93368,3.775,73.35,-0.2313,-0.012,0.2192,1172.3738,0.101674,-432.879074,-432.870702,-432.869758,-432.912831,29.116,-1460.644541683,-1467.833912296,-1475.537840289,-1365.075548492 -gdb_128111,CNc1c(cn[nH]1)C=O,2.67457,1.2969,0.88008,6.592,76.91,-0.217,-0.0239,0.1931,1259.3062,0.125401,-434.094207,-434.085537,-434.084593,-434.127835,30.886,-1595.299815466,-1604.079293885,-1612.969213888,-1486.278911842 -gdb_128112,CNc1c(cno1)C=O,2.7944,1.2822,0.88425,5.2141,74.15,-0.2298,-0.0344,0.1955,1241.5436,0.112077,-453.952235,-453.943582,-453.942637,-453.986238,29.977,-1518.482046213,-1526.383639541,-1534.67993603,-1416.434022597 -gdb_128113,CNc1c(nno1)C=O,2.64376,1.22399,0.8449,6.9849,75.63,-0.253,-0.0703,0.1828,1281.5972,0.096021,-469.963785,-469.956392,-469.955448,-469.995542,28.811,-1377.125603819,-1384.928678234,-1392.632606227,-1280.045568956 -gdb_128114,CNc1c(nno1)CN,2.41075,1.31353,0.90362,4.5725,74.05,-0.2143,-0.0143,0.2,1284.3351,0.135602,-451.294253,-451.284706,-451.283762,-451.329744,33.199,-1571.883689622,-1581.000767883,-1590.4836838911,-1457.03824746 -gdb_128115,CNc1c(onn1)CN,1.84796,1.81357,0.97679,2.7737,71.23,-0.2498,-0.0342,0.2156,1192.558,0.136249,-451.284931,-451.27583,-451.274886,-451.319984,32.195,-1566.034050724,-1575.430997999,-1584.913914007,-1450.91375962 -gdb_128116,CNc1c(cn[nH]1)CO,1.88009,1.73326,0.94491,2.4932,75.94,-0.1915,0.0393,0.2307,1229.3378,0.149387,-435.272164,-435.263003,-435.262059,-435.306596,33.044,-1706.626814665,-1716.8752916531,-1726.951203666,-1584.739466505 -gdb_128117,CNc1c(cno1)CO,1.96396,1.70791,0.95315,2.8389,73.19,-0.2034,0.0138,0.2172,1206.4366,0.136451,-455.131248,-455.122344,-455.121399,-455.165276,31.903,-1630.4716949161,-1639.992888973,-1649.475177472,-1515.068397253 -gdb_128118,CNc1c(nn[nH]1)CO,1.94848,1.72356,0.95643,4.7871,72.44,-0.2052,0.0185,0.2237,1201.7834,0.137299,-451.311357,-451.302471,-451.301527,-451.345267,32.051,-1582.616603558,-1592.1484652681,-1601.631381276,-1466.779069667 -gdb_128119,CNc1c(nno1)CO,1.97008,1.71629,0.95563,4.0084,70.72,-0.216,-0.0133,0.2027,1188.3182,0.123247,-471.177557,-471.168378,-471.167434,-471.211936,32.114,-1510.926837853,-1519.386286682,-1528.2762066851,-1402.121169816 -gdb_128120,CNc1cn[nH]c1CO,2.59844,1.22834,0.8648,2.333,76.07,-0.1928,0.0175,0.2104,1324.4235,0.149338,-435.266239,-435.25709,-435.256146,-435.300859,32.971,-1702.90882384,-1713.164830936,-1723.240742949,-1581.139447372 -gdb_128121,CNc1c([nH]nn1)CO,2.91041,1.19543,0.86677,5.3261,72.98,-0.1958,0.0092,0.205,1304.1912,0.13689,-451.307121,-451.297964,-451.29702,-451.341968,32.162,-1579.958475434,-1589.320282205,-1598.803198213,-1464.708917476 -gdb_128122,CNc1cnoc1CO,1.90824,1.70458,0.94156,2.9793,72.69,-0.2021,-0.0099,0.1922,1219.0707,0.136363,-455.119714,-455.110844,-455.109899,-455.153824,31.825,-1623.23400611,-1632.776535473,-1642.258823972,-1507.882164185 -gdb_128123,CNc1c(onn1)CO,1.99835,1.69031,0.95387,3.5209,69.48,-0.2105,-0.0339,0.1766,1190.8138,0.123931,-471.165644,-471.156797,-471.155852,-471.199825,31.239,-1503.451323136,-1512.119104953,-1521.008397447,-1394.521408317 -gdb_128124,Cc1c(c([nH]n1)NC)N,3.13268,1.21261,0.8989,2.3081,80.51,-0.1846,0.0517,0.2363,1314.8603,0.160381,-415.401036,-415.391092,-415.390148,-415.436004,35.534,-1775.224216018,-1785.8699062031,-1796.538814221,-1646.935648549 -gdb_128125,Cc1c(c(on1)NC)N,3.18513,1.22436,0.90137,4.533,77.48,-0.1982,0.0258,0.224,1295.4821,0.147038,-435.25746,-435.247604,-435.24666,-435.292406,34.836,-1697.399922329,-1707.2122805621,-1717.288192575,-1575.835113795 -gdb_128126,CNc1c(c(n[nH]1)N)N,3.15509,1.22646,0.90484,2.5346,76.91,-0.1806,0.059,0.2397,1277.749,0.149703,-431.44953,-431.439789,-431.438845,-431.483985,35.342,-1657.05046612,-1666.934360379,-1677.010272392,-1534.817360501 -gdb_128127,CNc1c(c(no1)N)N,3.08804,1.25551,0.9482,2.7329,73.2,-0.2076,0.0138,0.2214,1233.278,0.137093,-451.3054,-451.29614,-451.295196,-451.340214,33.598,-1578.878532445,-1588.175705789,-1597.658621797,-1463.60826669 -gdb_128128,CNc1c(c(n[nH]1)O)N,3.17189,1.23107,0.90598,2.013,72.63,-0.1869,0.0544,0.2414,1253.3577,0.137474,-451.330783,-451.321342,-451.320397,-451.364975,34.079,-1594.806593392,-1603.990187607,-1613.472476106,-1479.146017039 -gdb_128129,CNc1c(c(no1)O)N,3.20892,1.24709,0.9121,2.3786,69.97,-0.1983,0.032,0.2303,1232.6773,0.124846,-471.189409,-471.180369,-471.179424,-471.223239,32.651,-1518.364074521,-1526.910747101,-1535.800039595,-1409.213904043 -gdb_128130,CNc1c(cnn1C)N,1.93073,1.87367,1.02154,2.907,80.22,-0.1826,0.0317,0.2144,1188.2025,0.160544,-415.38901,-415.379269,-415.378325,-415.424066,34.69,-1767.677792784,-1778.4508672961,-1789.119775314,-1639.444446107 -gdb_128131,CNc1cnn(c1N)C,3.10953,1.24203,0.94855,2.3858,80.1,-0.1961,0.0411,0.2373,1272.4642,0.160843,-415.391996,-415.382397,-415.381452,-415.426856,34.343,-1769.551534658,-1780.413715448,-1791.081995957,-1641.195196217 -gdb_128132,CNc1c(n(nn1)C)N,3.14083,1.26747,0.96932,4.1175,76.39,-0.2078,0.0184,0.2262,1239.4143,0.148761,-431.434512,-431.425033,-431.424089,-431.469323,33.498,-1647.626535958,-1657.674837575,-1667.750749588,-1525.616823543 -gdb_128133,CNc1c(nnn1C)N,2.0973,1.7582,1.01692,4.9136,76.22,-0.1988,0.0095,0.2083,1173.3457,0.148447,-431.430947,-431.421438,-431.420494,-431.465377,33.937,-1645.389466373,-1655.41894272,-1665.494854733,-1523.140673029 -gdb_128134,Cc1c(c([nH]n1)N)NC,1.89669,1.81498,0.98993,2.2775,79.3,-0.1944,0.0453,0.2397,1216.1041,0.160484,-415.399916,-415.390155,-415.389211,-415.43461,35.348,-1774.521405938,-1785.28193027,-1795.950838288,-1646.060901003 -gdb_128135,CNc1c([nH]nc1N)N,1.92897,1.82395,0.99517,1.6061,75.89,-0.1888,0.052,0.2407,1186.1396,0.149831,-431.448964,-431.439408,-431.438464,-431.483043,35.106,-1656.695296026,-1666.69527945,-1676.771191463,-1534.226247023 -gdb_128136,CNc1c([nH]nc1O)N,2.01831,1.78377,1.00191,1.7908,71.79,-0.1986,0.0455,0.2441,1160.5662,0.137617,-451.329953,-451.320745,-451.319801,-451.363765,33.855,-1594.285760922,-1603.615564734,-1613.098480742,-1478.386731149 -gdb_128137,Cc1c(c(on1)N)NC,1.91656,1.80824,0.99305,3.5274,75.94,-0.2039,0.0218,0.2257,1199.9653,0.147463,-435.258488,-435.249009,-435.248065,-435.292907,34.316,-1698.045001581,-1708.093930707,-1718.16984272,-1576.149495804 -gdb_128138,CNc1c(noc1N)N,2.00892,1.78445,1.00229,3.9679,72.42,-0.2025,0.0338,0.2362,1165.2227,0.137009,-451.30804,-451.298901,-451.297957,-451.34171,33.971,-1580.535156205,-1589.908258138,-1599.391174146,-1464.547020154 -gdb_128139,CNc1c(onc1O)N,2.00338,1.80329,1.00652,2.4557,68.55,-0.2089,0.027,0.2359,1144.6451,0.124867,-471.18784,-471.179028,-471.178084,-471.221409,32.488,-1517.3795129,-1526.069257532,-1534.959177535,-1408.065562573 -gdb_128140,CNc1c(nn[nH]1)C#C,2.27494,1.56915,0.93812,6.2443,79,-0.2061,0.0071,0.2133,1190.2208,0.112665,-412.948711,-412.940068,-412.939124,-412.982259,31.36,-1492.071447421,-1499.979315839,-1508.276239837,-1389.633740716 -gdb_128141,CNc1c(nn[nH]1)C#N,2.30653,1.56269,0.939,7.873,72.78,-0.2333,-0.0137,0.2196,1166.0316,0.102333,-429.054505,-429.046175,-429.04523,-429.087971,29.296,-1409.853963223,-1417.069061705,-1424.772362189,-1313.742174747 -gdb_128142,CNC1=C(N=NO1)C#C,2.24797,1.35836,0.85128,3.8507,79.94,-0.2254,-0.0685,0.1568,1274.8422,0.097849,-432.839923,-432.830146,-432.829202,-432.875337,33.224,-1436.076936824,-1442.384657292,-1450.088585285,-1341.547726046 -gdb_128143,CNC1=C(N=NO1)C#N,2.27214,1.36038,0.85552,1.7255,73.83,-0.2603,-0.0928,0.1675,1248.5504,0.087747,-448.94249,-448.933136,-448.932192,-448.977739,30.925,-1351.834481083,-1357.518457605,-1364.629389593,-1263.579105287 -gdb_128144,CNc1cn[nH]c1NC,2.19362,1.44092,0.92526,2.7879,79.98,-0.1863,0.0462,0.2325,1293.7499,0.16124,-415.38406,-415.374592,-415.373648,-415.418975,33.918,-1764.571623234,-1775.516007703,-1786.184915721,-1636.249797788 -gdb_128145,CNc1cnoc1NC,2.35801,1.36544,0.91737,3.7045,77.34,-0.1981,0.0188,0.2169,1291.3402,0.14799,-435.242126,-435.232767,-435.231823,-435.277081,33.001,-1687.777699323,-1697.9019295291,-1707.977841542,-1566.21853837 -gdb_128146,CNc1c(nn[nH]1)NC,2.30211,1.42235,0.93615,4.6085,76.53,-0.1992,0.0204,0.2195,1268.2842,0.14914,-431.425639,-431.416347,-431.415403,-431.460456,32.942,-1642.058648601,-1652.224294401,-1662.300206414,-1520.05270124 -gdb_128147,CNC1=C(NC)N=NO1,2.38899,1.20246,0.83981,4.8218,79.05,-0.2219,-0.0551,0.1668,1361.506,0.134009,-451.316043,-451.30564,-451.304696,-451.3525,34.92,-1585.557110732,-1594.137041289,-1603.619957297,-1471.317842264 -gdb_128148,CNc1cn[nH]c1C#C,2.23447,1.5386,0.92047,2.1362,84.34,-0.1903,-0.0108,0.1795,1223.6664,0.124998,-396.909957,-396.901188,-396.900244,-396.94354,32.226,-1616.357134979,-1625.075117516,-1633.965037519,-1507.564017122 -gdb_128149,CNc1cn[nH]c1C#N,2.26295,1.53214,0.92159,2.9034,77.99,-0.2126,-0.0323,0.1803,1199.3614,0.114882,-413.014523,-413.006145,-413.005201,-413.047881,30.023,-1533.369069729,-1541.443228032,-1549.74015203,-1430.812136314 -gdb_128150,CNc1cn[nH]c1C=O,2.78036,1.2744,0.88048,3.8696,79.13,-0.2103,-0.052,0.1583,1260.8459,0.125637,-434.091721,-434.08318,-434.082235,-434.125225,30.593,-1593.739828092,-1602.600255172,-1611.489547666,-1484.641113352 -gdb_128151,CNc1cn[nH]c1OC,2.08124,1.60432,0.95179,2.5856,75.6,-0.1878,0.035,0.2228,1235.122,0.148764,-435.255776,-435.246579,-435.245635,-435.290305,32.865,-1696.343197173,-1706.569083837,-1716.64499585,-1574.516717386 -gdb_128152,CNc1c([nH]nn1)C#C,2.40025,1.49719,0.93003,3.4247,80.96,-0.2012,-0.0261,0.175,1199.4831,0.112953,-412.951768,-412.943142,-412.942198,-412.985308,31.199,-1493.989742434,-1501.908278505,-1510.205202503,-1391.547015657 -gdb_128153,CNc1c([nH]nn1)C#N,2.42492,1.49293,0.93103,1.1706,74.73,-0.225,-0.0483,0.1767,1175.2779,0.10273,-429.054905,-429.04663,-429.045686,-429.088324,29.053,-1410.104966823,-1417.3545783,-1425.058506293,-1313.963685424 -gdb_128154,CNc1c([nH]nn1)C=O,2.97897,1.2571,0.89018,3.0902,75.53,-0.2233,-0.0641,0.1592,1235.7587,0.113542,-450.132996,-450.124526,-450.123582,-450.166601,29.637,-1471.036090723,-1479.051890689,-1487.348814687,-1368.378128359 -gdb_128155,CNc1c([nH]nn1)OC,2.17883,1.59598,0.96503,3.9698,72.2,-0.1993,0.0115,0.2108,1206.2336,0.136679,-451.296183,-451.287126,-451.286182,-451.330702,31.865,-1573.094781992,-1582.519339663,-1592.002255671,-1457.639401082 -gdb_128156,Cc1c(c([nH]n1)NC)O,3.18182,1.21178,0.90128,2.718,76.91,-0.1863,0.0472,0.2336,1295.3621,0.147462,-435.275968,-435.266074,-435.26513,-435.311094,34.938,-1709.013858901,-1718.802371792,-1728.878283805,-1587.562001987 -gdb_128157,CNc1c(c(n[nH]1)N)O,3.21032,1.22629,0.90642,2.3608,73.19,-0.1836,0.0554,0.239,1258.1487,0.136814,-451.325011,-451.315305,-451.314361,-451.359676,34.679,-1591.1846114441,-1600.201915774,-1609.684831782,-1475.820846848 -gdb_128158,CNc1c(c(n[nH]1)O)O,3.14999,1.23934,0.93234,1.1061,68.82,-0.1901,0.0379,0.228,1219.6247,0.124304,-471.204049,-471.19445,-471.193506,-471.239136,33.648,-1527.550806281,-1535.74670133,-1544.636621333,-1419.189414616 -gdb_128159,CNc1c(cnn1C)O,1.97963,1.8501,1.02147,1.7157,76.05,-0.1954,0.0309,0.2263,1167.3356,0.148027,-435.267264,-435.257657,-435.256712,-435.302091,33.821,-1703.5520205651,-1713.520628539,-1723.595913043,-1581.91253846 -gdb_128160,CNc1cnn(c1O)C,3.18184,1.2392,0.94859,2.0142,76.02,-0.207,0.0402,0.2472,1255.8668,0.148513,-435.27167,-435.262282,-435.261338,-435.306922,33.091,-1706.316825219,-1716.422857664,-1726.4987696771,-1584.944034439 -gdb_128161,CNc1c(n(nn1)C)O,3.23167,1.25918,0.96414,3.1757,72.39,-0.223,0.0155,0.2385,1226.6167,0.136492,-451.312392,-451.303225,-451.302281,-451.346883,32.232,-1583.266075373,-1592.621607054,-1602.104523062,-1467.793124211 -gdb_128162,CNc1c(nnn1C)O,2.04505,1.81654,1.0269,3.4956,72.1,-0.2094,0.0072,0.2166,1148.2107,0.136457,-451.313152,-451.303939,-451.302995,-451.347543,32.498,-1583.742982213,-1593.06964848,-1602.552564488,-1468.207280151 -gdb_128163,Cc1c(c([nH]n1)O)NC,1.92643,1.80562,0.98969,2.1189,74.81,-0.2074,0.0459,0.2534,1195.2337,0.148354,-435.279534,-435.270192,-435.269247,-435.313751,33.912,-1711.251555995,-1721.386453854,-1731.461738358,-1589.2292934 -gdb_128164,CNc1c(n[nH]c1O)N,1.98677,1.80614,1.00044,2.2435,71.3,-0.1974,0.0568,0.2542,1160.041,0.137682,-451.328565,-451.319419,-451.318475,-451.362223,33.727,-1593.41477843,-1602.7834878,-1612.266403808,-1477.419112271 -gdb_128165,CNc1c([nH]nc1O)O,1.99619,1.81575,1.00311,0.9971,67.35,-0.2092,0.0513,0.2606,1139.5702,0.12544,-471.209698,-471.200859,-471.199915,-471.243181,32.439,-1531.095604622,-1539.768406511,-1548.658326514,-1421.727688521 -gdb_128166,CNc1c(cn[nH]1)OC,2.31682,1.41877,0.92831,2.1763,76.22,-0.1905,0.032,0.2225,1271.4714,0.148708,-435.256614,-435.24727,-435.246326,-435.292003,32.828,-1696.8690497151,-1707.002692556,-1717.078604569,-1575.582227668 -gdb_128167,CNc1c(cno1)OC,2.38499,1.41289,0.93363,3.5724,73.68,-0.199,0.0131,0.2122,1251.7717,0.135205,-455.113482,-455.104226,-455.103282,-455.148443,32.137,-1619.323370022,-1628.623680911,-1638.106596919,-1504.505538256 -gdb_128168,CNc1c(nn[nH]1)OC,2.70658,1.31245,0.90889,4.18,73.62,-0.1897,0.0151,0.2047,1271.72,0.136536,-451.299978,-451.290731,-451.289787,-451.335388,32.056,-1575.4761786471,-1584.781509608,-1594.264425616,-1460.579908256 -gdb_128169,CNc1c(nno1)OC,2.59215,1.35476,0.92619,4.6477,71.47,-0.2053,-0.0147,0.1906,1243.5421,0.122297,-471.162609,-471.153175,-471.152231,-471.19791,32.146,-1501.546833321,-1509.846267355,-1518.736187358,-1393.319728582 -gdb_128170,CNc1cnoc1OC,2.49409,1.36717,0.92661,3.0467,73.1,-0.197,0.0098,0.2069,1260.4765,0.135513,-455.111838,-455.102634,-455.10169,-455.147325,31.811,-1618.291745226,-1627.624686583,-1637.1076025911,-1503.803983194 -gdb_128171,CNC1=C(OC)ON=N1,2.41329,1.23271,0.85867,2.9896,74.73,-0.2305,-0.0602,0.1704,1323.7027,0.121209,-471.188694,-471.178464,-471.177519,-471.225136,33.876,-1517.915405586,-1525.715342456,-1534.60463495,-1410.404288616 -gdb_128172,CNc1cnoc1C#C,2.25886,1.54025,0.92605,4.3291,81.33,-0.2056,-0.0356,0.17,1205.4662,0.111892,-416.75841,-416.749867,-416.748922,-416.791968,30.979,-1533.5309670511,-1541.502213878,-1549.798510367,-1431.459725602 -gdb_128173,CNc1cnoc1C#N,2.28965,1.53258,0.92621,5.6201,74.79,-0.2304,-0.0579,0.1725,1182.3643,0.101642,-432.860435,-432.85224,-432.851296,-432.893797,28.909,-1448.948401432,-1456.248841138,-1463.952769131,-1353.131542186 -gdb_128174,CNc1cnoc1C=O,2.74131,1.28996,0.8841,6.7064,75.78,-0.2281,-0.0688,0.1594,1244.4509,0.112106,-453.934258,-453.925786,-453.924842,-453.967883,29.751,-1507.20131692,-1515.216489377,-1523.513413375,-1404.916094902 -gdb_128175,CNc1c(onn1)C#C,2.43159,1.49804,0.93583,4.434,78.31,-0.2151,-0.0558,0.1593,1181.3064,0.099638,-432.804045,-432.795566,-432.794622,-432.837631,30.246,-1413.563168922,-1420.685396072,-1428.389324065,-1317.886871692 -gdb_128176,CNc1c(onn1)C#N,2.4575,1.49345,0.93622,4.2177,71.85,-0.2408,-0.079,0.1618,1158.0583,0.089272,-448.904404,-448.896229,-448.895285,-448.937909,28.243,-1327.935173309,-1334.358982942,-1341.46991493,-1238.585421817 -gdb_128177,CNc1c(onn1)C=O,2.93354,1.2724,0.89388,5.6951,72.54,-0.2387,-0.0852,0.1535,1219.4299,0.099828,-469.979202,-469.970755,-469.969811,-470.012982,29.022,-1386.799910072,-1393.941590001,-1401.645517994,-1290.989325916 -gdb_128178,CNc1cnn2c1CC2,3.91672,1.20684,0.94111,3.1202,81.62,-0.1829,0.037,0.2199,1247.2308,0.15022,-398.097913,-398.089719,-398.088775,-398.131407,30.12,-1733.958596669,-1744.8145023691,-1754.890414382,-1611.7386687391 -gdb_128179,CNc1c2n(nn1)CC2,4.15041,1.21499,0.95893,4.7991,78.05,-0.1943,0.0159,0.2101,1216.152,0.138169,-414.139164,-414.13113,-414.130186,-414.172177,29.313,-1611.239799084,-1621.306925971,-1630.789841979,-1495.095413292 -gdb_128180,CNC1=CC(=N)C=NN1,3.7734,1.15098,0.89431,5.4497,84.39,-0.189,-0.0212,0.1678,1273.2304,0.138288,-414.188653,-414.180123,-414.179179,-414.222142,31.586,-1642.294591985,-1652.050474408,-1661.533390416,-1526.448900477 -gdb_128181,CNC1=CC(=N)C=NO1,3.92319,1.16309,0.90477,3.3011,81.57,-0.2055,-0.0427,0.1628,1246.5774,0.124816,-434.041235,-434.032809,-434.031864,-434.074677,30.68,-1562.059408718,-1570.991999333,-1579.881291827,-1452.92178842 -gdb_128182,CNC1=CC(=N)N=NN1,3.95465,1.15011,0.90271,7.1226,80.8,-0.2006,-0.0452,0.1555,1247.1906,0.125505,-430.215956,-430.207388,-430.206444,-430.249793,31.055,-1510.823298868,-1519.666155696,-1528.556075699,-1401.573354459 -gdb_128183,CNC1=CC(=N)N=NO1,1.85062,0.99606,0.67777,3.5579,72.81,-0.2409,-0.015,0.2259,1587.8528,0.106228,-450.18183,-450.169713,-450.168769,-450.224252,36.483,-1501.679865229,-1507.407139872,-1515.70406387,-1404.554649718 -gdb_128184,CNC1=CC(=N)NN=C1,3.80157,1.13065,0.87834,3.8081,84.56,-0.1895,-0.0364,0.1532,1289.9501,0.138262,-414.195696,-414.187262,-414.186318,-414.228894,31.555,-1646.714137872,-1656.530261159,-1666.013177167,-1530.6858412451 -gdb_128185,CNC1=CC(=N)NN=N1,4.01822,1.15399,0.90291,1.9897,81.51,-0.203,-0.0567,0.1463,1247.6218,0.12577,-430.227469,-430.219024,-430.21808,-430.261036,30.751,-1518.047809985,-1526.96785042,-1535.857770423,-1408.628438146 -gdb_128186,CNC1=CC(=N)ON=C1,3.87672,1.12867,0.8807,5.8347,81.13,-0.2076,-0.0567,0.1509,1271.9419,0.124618,-434.044559,-434.036128,-434.035183,-434.078009,30.871,-1564.145248634,-1573.0747017041,-1581.963994198,-1455.012648408 -gdb_128187,CNC1=CC(=N)ON=N1,4.06867,1.15098,0.90421,4.5879,78.38,-0.2192,-0.0812,0.138,1232.4255,0.111877,-450.081555,-450.073055,-450.07211,-450.115348,30.401,-1438.756400254,-1446.75337495,-1455.049671439,-1336.216409582 -gdb_128188,CNc1cc(n[nH]1)C#C,4.4423,0.95959,0.79397,4.2472,82.68,-0.2045,0.0036,0.2081,1391.0633,0.124873,-396.909774,-396.901059,-396.900115,-396.94322,32.228,-1616.242300832,-1624.994168855,-1633.884088858,-1507.363214242 -gdb_128189,CNc1cc(n[nH]1)C#N,4.46857,0.95988,0.79494,7.9419,76.38,-0.2241,-0.0196,0.2045,1361.5313,0.114745,-413.016002,-413.007695,-413.006751,-413.049225,29.996,-1534.29715554,-1542.415866982,-1550.71279098,-1431.65550841 -gdb_128190,CNc1cc(no1)C#C,7.11426,0.87545,0.78533,4.1819,80.04,-0.213,-0.0183,0.1947,1398.9677,0.111761,-416.765432,-416.756809,-416.755865,-416.79892,31.24,-1537.937335249,-1545.858381356,-1554.155305354,-1435.82216817 -gdb_128191,CNc1cc(no1)C#N,7.13823,0.8761,0.7855,7.245,73.93,-0.2318,-0.0427,0.1891,1369.1513,0.101365,-432.868649,-432.860343,-432.859399,-432.902008,29.251,-1454.102760358,-1461.333546565,-1469.037474558,-1358.284018585 -gdb_128192,CNc1cc(=O)cn[nH]1,3.83625,1.14489,0.8898,7.35,77.77,-0.2118,-0.0262,0.1856,1253.3755,0.126064,-434.08886,-434.080523,-434.079579,-434.12201,30.682,-1591.9445248431,-1600.9329637591,-1609.822883762,-1482.623671917 -gdb_128193,CNc1cc(=O)cno1,3.95072,1.16021,0.90265,5.4092,75.05,-0.2264,-0.0486,0.1777,1225.3142,0.112308,-453.94009,-453.931701,-453.930757,-453.973613,29.973,-1510.8609494081,-1518.928205112,-1527.2251291101,-1408.511721472 -gdb_128194,CNc1cc(=O)nn[nH]1,3.98566,1.14583,0.89719,9.2167,74.26,-0.221,-0.0493,0.1717,1229.3748,0.112978,-450.11416,-450.105716,-450.104772,-450.147706,30.337,-1459.2163311991,-1467.248446399,-1475.5453703971,-1356.5213458041 -gdb_128195,CNC1=CC(=O)N=NO1,1.69896,1.01175,0.65425,4.4737,66.3,-0.2485,-0.0458,0.2027,1606.8493,0.094427,-470.082415,-470.070349,-470.069405,-470.126516,35.32,-1451.5669964891,-1456.437721347,-1464.1416493401,-1362.232932722 -gdb_128196,CNc1cc(=O)[nH]nc1,3.87704,1.12546,0.87765,5.4642,78.32,-0.215,-0.0426,0.1724,1267.1065,0.126299,-434.105401,-434.097115,-434.096171,-434.138716,30.356,-1602.324151212,-1611.344593087,-1620.2345130901,-1493.106837271 -gdb_128197,CNC1=CC(=O)NN=N1,4.08585,1.15188,0.9039,3.8477,75.09,-0.2261,-0.0626,0.1636,1223.0475,0.113802,-450.136487,-450.128197,-450.127253,-450.170151,29.571,-1473.226724642,-1481.355476228,-1489.652400226,-1370.605785309 -gdb_128198,CNc1cc(=O)onc1,3.91608,1.12673,0.87985,7.9386,74.81,-0.2318,-0.0642,0.1676,1250.2561,0.112452,-453.949404,-453.941042,-453.940098,-453.983185,29.932,-1516.7055682341,-1524.789766681,-1533.086690679,-1414.51823762 -gdb_128199,CNC1=CC(=O)ON=N1,4.1151,1.15257,0.90578,6.7074,71.9,-0.2424,-0.0875,0.1549,1207.7649,0.099794,-469.985435,-469.977049,-469.976105,-470.01952,29.37,-1390.711173669,-1397.8911316471,-1405.5950596401,-1295.091979758 -gdb_128200,Cc1cc(n(n1)C)NC,2.52144,1.31949,0.88167,3.1707,84.77,-0.1931,0.0463,0.2394,1352.4054,0.171134,-399.352736,-399.342805,-399.34186,-399.387788,35.337,-1893.519702662,-1905.0627307171,-1916.324007231,-1758.906471982 -gdb_128201,CNc1cc(n[nH]1)C=O,5.09649,0.89576,0.76636,6.9294,76.32,-0.2158,-0.0396,0.1762,1422.3567,0.125321,-434.086384,-434.077824,-434.07688,-434.119977,30.667,-1590.3908125591,-1599.2393169681,-1608.129236971,-1481.34794612 -gdb_128202,CNc1cc(no1)C=O,5.85908,0.89277,0.78027,4.7914,72.94,-0.2216,-0.0582,0.1635,1393.4014,0.112158,-453.945477,-453.936936,-453.935991,-453.979227,29.925,-1514.241340391,-1522.213214727,-1530.509511216,-1412.034556998 -gdb_128203,CNc1cc(n[nH]1)CO,3.437,0.96512,0.78497,4.325,76.3,-0.2018,0.0323,0.2341,1446.4611,0.148841,-435.272391,-435.263043,-435.262098,-435.307419,33.536,-1706.7692592081,-1716.900392013,-1726.975676517,-1585.255906412 -gdb_128204,CNc1cc(no1)CO,5.31194,0.85524,0.76339,3.5838,73.92,-0.2081,0.0125,0.2207,1475.064,0.135789,-455.130668,-455.121452,-455.120507,-455.165541,32.541,-1630.1077396961,-1639.433150945,-1648.915439444,-1515.2346871381 -gdb_128205,CNc1cc(nn1C)N,2.53632,1.33752,0.88781,3.1285,81.22,-0.1809,0.0508,0.2317,1312.6063,0.160612,-415.400907,-415.391281,-415.390337,-415.435363,34.99,-1775.143267357,-1785.988505404,-1796.657413422,-1646.53341528 -gdb_128206,CNc1cc(n[nH]1)NC,3.35014,1.01981,0.79621,2.8953,80.68,-0.1764,0.0501,0.2265,1445.7449,0.160739,-415.393649,-415.383988,-415.383044,-415.42844,34.752,-1770.588807035,-1781.412082267,-1792.080990285,-1642.1891704731 -gdb_128207,CNc1cc(on1)NC,5.30031,0.88705,0.77297,3.3879,78.47,-0.1945,0.0349,0.2294,1483.2813,0.147925,-435.253942,-435.244492,-435.243548,-435.288693,33.54,-1695.192345667,-1705.259472554,-1715.335384567,-1573.505172878 -gdb_128208,CNc1cc(nn1C)O,2.55195,1.33986,0.88961,3.2359,76.68,-0.1923,0.0454,0.2378,1286.5036,0.148357,-435.281621,-435.272326,-435.271381,-435.315803,33.726,-1712.561167278,-1722.7255580601,-1732.800842564,-1590.516941868 -gdb_128209,CNc1cc(n[nH]1)OC,5.12742,0.90074,0.77458,2.9111,76.87,-0.194,0.0464,0.2404,1468.7373,0.14841,-435.270895,-435.261549,-435.260604,-435.305151,33.477,-1705.830505744,-1715.962893567,-1726.038178071,-1583.832716 -gdb_128210,CNc1cc(no1)OC,6.37707,0.87481,0.77884,2.6876,74.34,-0.2045,0.0318,0.2363,1453.2836,0.135606,-455.129885,-455.120771,-455.119827,-455.164094,32.241,-1629.6164001491,-1639.005817316,-1648.488733324,-1514.326681615 -gdb_128211,CNc1ccnn1C=O,2.13003,1.72779,1.01305,5.757,74.9,-0.2346,-0.0414,0.1932,1141.3081,0.125644,-434.087993,-434.079729,-434.078785,-434.121276,29.649,-1591.40047454,-1600.434721613,-1609.324641616,-1482.1630803111 -gdb_128212,CNC1=CC=NNC1=N,2.78666,1.48787,0.97593,1.6642,83.77,-0.1879,-0.02,0.1679,1172.7974,0.138805,-414.20965,-414.201365,-414.200421,-414.242699,31.052,-1655.470398458,-1665.380020586,-1674.862936594,-1539.34860299 -gdb_128213,CNc1ccn[nH]c1=O,2.81189,1.48855,0.9793,3.223,78.27,-0.2043,-0.0294,0.1749,1153.6938,0.126917,-434.11591,-434.107809,-434.106864,-434.148943,29.767,-1608.918643293,-1618.055174333,-1626.944466827,-1499.524371814 -gdb_128214,CNC1=CC=NOC1=N,3.26311,1.41264,0.99191,4.3977,81.09,-0.2028,-0.0456,0.1572,1142.6508,0.12491,-434.04697,-434.038483,-434.037539,-434.081055,30.683,-1565.658172833,-1574.552485399,-1583.442405402,-1456.924040822 -gdb_128215,CNc1ccnoc1=O,3.32562,1.42905,1.00579,5.9856,75.69,-0.2187,-0.0574,0.1614,1115.5727,0.112724,-453.949428,-453.941095,-453.940151,-453.983353,29.704,-1516.72062845,-1524.823024658,-1533.119948656,-1414.623659132 -gdb_128216,Cc1c(cn(n1)C)NC,2.3695,1.35061,0.87632,2.1764,85.39,-0.1816,0.0361,0.2177,1358.5007,0.171017,-399.348092,-399.338123,-399.337179,-399.383353,35.361,-1890.605550866,-1902.124733579,-1913.386637602,-1756.123469567 -gdb_128217,CNc1cn(nc1N)C,2.44962,1.34877,0.8832,1.5661,81.95,-0.1734,0.0407,0.2141,1325.4707,0.160657,-415.396206,-415.386567,-415.385623,-415.430931,34.733,-1772.193347548,-1783.030427978,-1793.699335996,-1643.752295392 -gdb_128218,CNc1cn(nc1O)C,2.47503,1.34591,0.88501,1.7779,77.86,-0.1758,0.0361,0.2118,1305.8773,0.148085,-435.275142,-435.265717,-435.264773,-435.309583,33.9,-1708.495536467,-1718.578351079,-1728.654263092,-1586.613835888 -gdb_128219,CNc1cnn(c1)C=O,6.65671,0.86158,0.76974,5.7333,78.71,-0.2085,-0.0406,0.1679,1424.8927,0.125238,-434.087554,-434.079152,-434.078208,-434.121022,30.158,-1591.124998089,-1600.0726489201,-1608.962568923,-1482.003693025 -gdb_128220,CNc1cn(nn1)C=O,5.45534,0.92743,0.79877,5.9631,73.83,-0.2199,-0.0621,0.1579,1363.0635,0.112723,-450.126406,-450.118058,-450.117114,-450.159798,29.496,-1466.900806413,-1474.9931624771,-1483.290086475,-1364.109184632 -gdb_128221,Cc1ncc(nn1)NC,5.11819,1.03295,0.86985,3.5635,82.19,-0.2204,-0.0554,0.165,1328.6979,0.136155,-414.208869,-414.199995,-414.199051,-414.243027,31.507,-1654.980313929,-1664.520333256,-1674.003249264,-1539.554425942 -gdb_128222,CNc1cnc(nn1)N,5.15184,1.04922,0.88103,2.276,79.31,-0.1995,-0.0531,0.1464,1281.3534,0.125973,-430.265797,-430.257466,-430.256522,-430.298819,30.987,-1542.098974937,-1551.0905513981,-1559.980471401,-1432.337610693 -gdb_128223,CNc1cnc(nn1)O,5.21162,1.04892,0.88027,4.5675,73.89,-0.2162,-0.064,0.1521,1257.4329,0.113744,-450.142497,-450.134494,-450.13355,-450.175349,29.406,-1476.998053732,-1485.3069004011,-1493.603824399,-1373.867577091 -gdb_128224,CNc1cnnn1C=O,2.7359,1.38467,0.92619,7.0251,71.87,-0.2355,-0.0596,0.1759,1194.0981,0.112815,-450.122499,-450.114162,-450.113218,-450.155863,29.438,-1464.44912875,-1472.548387413,-1480.845311411,-1361.639936717 -gdb_128225,CNC1=CN=NNC1=N,2.76396,1.51575,0.98498,2.8667,80.41,-0.2054,-0.0387,0.1666,1147.4534,0.126262,-430.23377,-430.225543,-430.224599,-430.266838,30.36,-1522.001744194,-1531.058581591,-1539.948501594,-1412.269245364 -gdb_128226,CNc1cnn[nH]c1=O,2.78826,1.51514,0.98779,3.4462,74.98,-0.2211,-0.0482,0.1728,1129.0164,0.114299,-450.138418,-450.130367,-450.129423,-450.171453,29.127,-1474.438444521,-1482.717170758,-1491.014094756,-1371.422802027 -gdb_128227,CNC1=CN=NOC1=N,2.70174,1.52331,0.98011,4.7635,77.98,-0.2338,-0.0651,0.1686,1136.6296,0.111913,-450.095186,-450.086631,-450.085687,-450.128689,30.593,-1447.309975433,-1455.272437134,-1463.569361132,-1344.588007151 -gdb_128228,CNc1cnnoc1=O,2.65843,1.53243,0.97808,6.4577,73.29,-0.2505,-0.076,0.1746,1122.0754,0.099517,-469.994788,-469.986275,-469.985331,-470.028358,29.811,-1396.580265346,-1403.680529681,-1411.384457674,-1300.6379043 -gdb_128229,CNc1c[nH]nc1C#C,2.1609,1.61122,0.93218,3.0606,82.18,-0.1921,-0.0012,0.1909,1210.5556,0.12495,-396.908049,-396.899373,-396.898429,-396.941425,32.211,-1615.159847807,-1623.936188681,-1632.826108684,-1506.236835587 -gdb_128230,CNc1c[nH]nc1C#N,2.19618,1.5985,0.93325,6.3389,76.04,-0.212,-0.0235,0.1885,1187.005,0.114884,-413.01401,-413.005748,-413.004804,-413.047173,29.934,-1533.047157612,-1541.194106959,-1549.491030957,-1430.367859942 -gdb_128231,CNc1c[nH]nc1C=O,2.64328,1.3065,0.88075,6.0366,76.59,-0.2094,-0.0415,0.1679,1259.8138,0.125413,-434.082606,-434.074103,-434.073159,-434.116036,30.662,-1588.020083557,-1596.904355979,-1605.794275982,-1478.874933151 -gdb_128232,CNc1c[nH]nc1CO,1.90311,1.71254,0.94822,2.6285,75.71,-0.1868,0.0253,0.2122,1228.4959,0.149463,-435.271428,-435.262447,-435.261503,-435.305194,33.103,-1706.164968041,-1716.526396649,-1726.602308662,-1583.859698887 -gdb_128233,CNc1c[nH]nc1NC,2.1984,1.45122,0.93038,1.3142,79.27,-0.1871,0.0389,0.2259,1286.6496,0.160892,-415.385554,-415.375962,-415.375018,-415.420838,34.325,-1765.50912168,-1776.375695033,-1787.044603051,-1637.418847055 -gdb_128234,CNc1c[nH]nc1OC,2.65494,1.31347,0.89265,1.5305,76.35,-0.1771,0.0411,0.2182,1299.7035,0.148221,-435.26492,-435.255396,-435.254452,-435.299644,33.6,-1702.081139469,-1712.10183069,-1722.177742703,-1580.377023937 -gdb_128235,CNC1=CNN=CC1=N,2.73724,1.49411,0.97305,3.2374,85.44,-0.1767,-0.0175,0.1591,1174.9451,0.138548,-414.195482,-414.187092,-414.186148,-414.228698,31.379,-1646.579850946,-1656.423584629,-1665.906500637,-1530.562849481 -gdb_128236,CNc1c[nH]ncc1=O,2.76035,1.49389,0.97592,5.0792,79.56,-0.1932,-0.0294,0.1638,1156.0023,0.126423,-434.093878,-434.085668,-434.084724,-434.12706,30.216,-1595.093365005,-1604.161497564,-1613.051417567,-1485.792592367 -gdb_128237,CNC1=CNN=NC1=N,3.16724,1.42861,1.00628,5.3841,81.55,-0.194,-0.0376,0.1565,1133.0987,0.12633,-430.211911,-430.203718,-430.202773,-430.245012,30.407,-1508.285024963,-1517.363197666,-1526.25249016,-1398.57323393 -gdb_128238,CNc1c[nH]nnc1=O,3.24447,1.43522,1.0125,7.2391,76,-0.2095,-0.046,0.1635,1111.0168,0.113888,-450.109102,-450.101008,-450.100064,-450.142255,29.491,-1456.042390677,-1464.294134027,-1472.591058025,-1353.100794245 -gdb_128239,CNc1conc1C#C,2.17475,1.60003,0.92993,4.2142,77.39,-0.2126,-0.0321,0.1804,1197.9816,0.111911,-416.755702,-416.747253,-416.746308,-416.788988,30.979,-1531.831672679,-1539.861905352,-1548.158201841,-1429.589748782 -gdb_128240,CNc1conc1C#N,2.20906,1.58798,0.93123,5.5026,71.63,-0.2316,-0.0569,0.1746,1174.7176,0.101543,-432.857858,-432.84974,-432.848796,-432.890985,28.976,-1447.331310739,-1454.680068638,-1462.383996631,-1351.366986878 -gdb_128241,CNc1conc1C=O,1.99876,1.8136,0.9589,2.9561,72.11,-0.2155,-0.0698,0.1456,1156.5142,0.112447,-453.939408,-453.931127,-453.930183,-453.972613,29.605,-1510.43298827,-1518.568014946,-1526.864938944,-1407.884212472 -gdb_128242,CNc1conc1CO,1.90478,1.71175,0.94732,2.8832,71.53,-0.2062,-0.0049,0.2013,1214.2997,0.136503,-455.122249,-455.113513,-455.112569,-455.155909,31.867,-1624.824741425,-1634.451356994,-1643.934273002,-1509.19052045 -gdb_128243,CNc1conc1NC,2.21107,1.4364,0.92583,3.8118,75.38,-0.2141,0.0108,0.2248,1277.658,0.147974,-435.23848,-435.229114,-435.228169,-435.274144,33.103,-1685.489801509,-1695.609639152,-1705.684923656,-1564.375544437 -gdb_128244,CNc1conc1OC,2.661,1.31298,0.89196,2.9574,72.36,-0.2017,0.0133,0.215,1285.9292,0.135829,-455.117428,-455.108474,-455.10753,-455.151486,31.947,-1621.799520536,-1631.289339143,-1640.772255151,-1506.415048143 -gdb_128245,CNC1=CON=CC1=N,2.72155,1.49804,0.97324,2.1133,80.45,-0.2008,-0.0483,0.1525,1160.632,0.12519,-434.037598,-434.029397,-434.028453,-434.070573,30.385,-1559.777158485,-1568.850938625,-1577.740858628,-1450.346491484 -gdb_128246,CNc1concc1=O,2.74626,1.49559,0.97534,3.4862,74.9,-0.2153,-0.0621,0.1532,1142.6813,0.112795,-453.932936,-453.924833,-453.923889,-453.965936,29.481,-1506.371750022,-1514.6184733,-1522.915397298,-1403.694334879 -gdb_128247,CNC1=CON=NC1=N,2.8084,1.5016,0.98516,3.7925,77.78,-0.2102,-0.0681,0.1421,1133.9677,0.112099,-450.072946,-450.064623,-450.063679,-450.10623,30.257,-1433.354175273,-1441.462219062,-1449.75914306,-1330.49478252 -gdb_128248,CNc1connc1=O,2.81921,1.50494,0.98801,5.4146,72.37,-0.2245,-0.082,0.1425,1115.8938,0.099367,-469.966407,-469.958128,-469.957184,-469.999708,29.624,-1378.770932417,-1386.018033858,-1393.721961851,-1282.65977145 -gdb_128249,CNC1=[NH+]C(=N)C=N[N-]1,3.83425,1.20242,0.92126,3.8166,79.56,-0.2176,-0.0411,0.1765,1226.0384,0.126235,-430.255385,-430.247024,-430.24608,-430.288496,30.633,-1535.565351229,-1544.53810242,-1553.428022423,-1425.859835286 -gdb_128250,CNC1=NC(=N)C=NO1,3.90066,1.2259,0.93854,3.3055,75.7,-0.2333,-0.0534,0.1798,1195.4319,0.113209,-450.108601,-450.100211,-450.099267,-450.142604,29.559,-1455.728008668,-1463.794009354,-1472.090933352,-1353.319794886 -gdb_128251,CNC1=NC(=N)N=NN1,3.14477,1.37184,0.971,6.5294,74.44,-0.2349,-0.0578,0.1771,1157.6928,0.113934,-446.282816,-446.27444,-446.273496,-446.316369,29.953,-1404.174379264,-1412.248537567,-1420.545461565,-1301.123596266 -gdb_128252,CNC1=NC(=N)N=NO1,1.9349,0.96739,0.66565,2.4297,67.81,-0.2579,-0.0157,0.2422,1591.6503,0.095112,-466.264222,-466.252249,-466.251305,-466.307108,35.444,-1404.777415413,-1409.705871099,-1417.409799092,-1314.320738045 -gdb_128253,CNC1=NC(=N)NN=N1,3.9705,1.21336,0.93483,2.6262,77.04,-0.227,-0.0706,0.1564,1199.1374,0.11439,-446.289312,-446.281045,-446.280101,-446.323202,29.367,-1408.250677728,-1416.393234512,-1424.69015851,-1305.411365263 -gdb_128254,CNC1=NC(=N)ON=C1,3.05996,1.36364,0.94885,6.0712,75.08,-0.2317,-0.0672,0.1644,1176.5339,0.112586,-450.108939,-450.100356,-450.099412,-450.143673,30.084,-1455.94010671,-1463.884998159,-1472.181922157,-1353.990602007 -gdb_128255,CNC1=NC(=N)ON=N1,4.03496,1.21075,0.9368,4.6474,73.51,-0.2429,-0.0944,0.1485,1183.1444,0.10052,-466.143235,-466.134931,-466.133986,-466.177302,29.021,-1328.85698403,-1336.087770237,-1343.791070721,-1232.866304791 -gdb_128256,CNc1[nH]nc(n1)C#C,6.65418,0.90458,0.80361,4.5151,78.44,-0.2162,-0.0041,0.212,1373.0182,0.113341,-412.977021,-412.968431,-412.967486,-413.010384,31.08,-1509.836227211,-1517.777353606,-1526.073650095,-1407.282431341 -gdb_128257,CNc1nc(no1)C#C,7.06411,0.91094,0.81199,3.3947,74.71,-0.2354,-0.0279,0.2075,1347.4467,0.100382,-432.835122,-432.82663,-432.825686,-432.868668,29.982,-1433.064266115,-1440.178335648,-1447.882263641,-1337.362868525 -gdb_128258,CNc1nc(no1)C#N,7.09408,0.91129,0.81215,7.1024,68.68,-0.2574,-0.0539,0.2036,1318.8134,0.089922,-448.936067,-448.927879,-448.926934,-448.9696,28.01,-1347.803990776,-1354.219642792,-1361.329947271,-1258.471809536 -gdb_128259,CNc1nc(=O)cno1,3.91581,1.22612,0.93927,5.0643,69.25,-0.2474,-0.0616,0.1858,1172.8178,0.100836,-470.009421,-470.001119,-470.000175,-470.043709,28.691,-1405.762604543,-1412.995273277,-1420.69920127,-1310.270794959 -gdb_128260,CNC1=NC(=O)N=NO1,1.88371,0.96353,0.66044,3.8937,62.17,-0.269,-0.01,0.259,1587.1971,0.084359,-486.174325,-486.162674,-486.16173,-486.217856,33.4,-1360.637177335,-1364.879138175,-1371.990070163,-1277.322807405 -gdb_128261,CNc1cn[nH]c(=O)n1,3.01777,1.3779,0.95157,5.6602,73.07,-0.2433,-0.054,0.1893,1168.1705,0.11443,-450.170077,-450.161737,-450.160793,-450.204153,29.441,-1494.304751952,-1502.402128088,-1510.699052086,-1391.942346327 -gdb_128262,CNc1nc(=O)[nH]nn1,4.01956,1.21306,0.93735,3.8742,70.69,-0.2491,-0.0781,0.1711,1174.7158,0.102603,-466.200002,-466.192004,-466.191059,-466.233549,28.051,-1364.478787433,-1371.901591394,-1379.604891878,-1268.161803514 -gdb_128263,CNc1cnoc(=O)n1,3.06743,1.37009,0.95269,7.8269,69.13,-0.2617,-0.0759,0.1859,1153.5838,0.100779,-470.014302,-470.006055,-470.00511,-470.048162,28.869,-1408.825475972,-1416.092657701,-1423.795958185,-1313.065092536 -gdb_128264,CNc1nc(=O)onn1,4.05144,1.21411,0.93971,6.5146,67.21,-0.2688,-0.1022,0.1666,1159.1824,0.088665,-486.048449,-486.040413,-486.039468,-486.081989,27.851,-1281.648854451,-1288.159260326,-1295.269564805,-1192.065042102 -gdb_128265,Cc1nc(n(n1)C)NC,3.11519,1.2427,0.94146,2.9222,79.58,-0.2169,0.0302,0.2471,1288.4436,0.160353,-415.421192,-415.411582,-415.410637,-415.455925,33.719,-1787.872287422,-1798.727565613,-1809.395846122,-1659.436255338 -gdb_128266,CNc1nc(no1)C=O,7.03187,0.88376,0.78963,6.1813,67.6,-0.2471,-0.0702,0.1769,1367.5915,0.100525,-470.010558,-470.002071,-470.001127,-470.044451,28.846,-1406.476082276,-1413.592661845,-1421.296589838,-1310.736406637 -gdb_128267,CNc1[nH]nc(n1)CO,4.57395,0.9321,0.79927,5.5901,71.79,-0.2193,0.0307,0.25,1414.1359,0.137529,-451.344113,-451.334982,-451.334038,-451.378648,32.3,-1603.171288362,-1612.5494103671,-1622.032326375,-1487.725947596 -gdb_128268,CNc1nc(no1)CO,4.8838,0.92691,0.80481,4.5331,68.78,-0.2376,0.0049,0.2425,1394.902,0.124542,-471.204208,-471.195192,-471.194248,-471.238816,31.258,-1527.650580212,-1536.212313008,-1545.102233011,-1418.988611736 -gdb_128269,CNc1nc(nn1C)N,2.4177,1.45786,0.92193,3.1304,76.55,-0.187,0.0447,0.2317,1260.0398,0.149428,-431.475387,-431.465903,-431.464959,-431.509769,33.854,-1673.275966333,-1683.321130405,-1693.397042418,-1550.997052557 -gdb_128270,CNc1[nH]nc(n1)NC,6.36407,0.87027,0.77705,2.7693,76.83,-0.1855,0.0541,0.2396,1478.8657,0.149433,-431.469542,-431.460011,-431.459067,-431.504038,33.643,-1669.608176228,-1679.623847377,-1689.69975939,-1547.400798478 -gdb_128271,CNc1nc(on1)NC,6.54152,0.88075,0.78591,2.4091,73.7,-0.2083,0.0329,0.2412,1451.7354,0.136731,-451.332231,-451.322931,-451.321986,-451.366691,32.426,-1595.715226424,-1604.987299408,-1614.469587907,-1480.222822483 -gdb_128272,CNc1nc(nn1C)O,2.41969,1.46372,0.92368,4.3791,71.96,-0.201,0.0379,0.2389,1235.359,0.137057,-451.353414,-451.344197,-451.343253,-451.38766,32.586,-1609.007749571,-1618.331905802,-1627.81482181,-1493.381058704 -gdb_128273,CNc1[nH]nc(n1)OC,6.46222,0.89031,0.79344,3.8286,72.44,-0.2045,0.047,0.2515,1432.2284,0.137135,-451.342785,-451.333608,-451.332664,-451.376931,32.191,-1602.33795641,-1611.687213001,-1621.170129009,-1486.648514643 -gdb_128274,CNc1nc(no1)OC,6.63675,0.90265,0.80364,2.2806,69.41,-0.2257,0.024,0.2497,1403.6891,0.12448,-471.203765,-471.194843,-471.193899,-471.237871,30.874,-1527.372593725,-1535.993312367,-1544.88323237,-1418.395615731 -gdb_128275,Cc1cnc(nn1)NC,4.94442,1.06135,0.88353,2.1832,82.12,-0.2187,-0.0529,0.1657,1312.7611,0.136177,-414.215665,-414.206587,-414.205642,-414.250576,31.565,-1659.244865093,-1668.6568725841,-1678.139161083,-1544.291491383 -gdb_128276,CNc1ncc(nn1)N,5.02122,1.07195,0.88987,2.3435,79.42,-0.2003,-0.052,0.1483,1271.1168,0.125784,-430.267227,-430.258715,-430.257771,-430.300478,31.153,-1542.996312807,-1551.874310139,-1560.764230142,-1433.378648124 -gdb_128277,CNc1ncc(nn1)O,5.05633,1.0745,0.89164,1.4379,74.06,-0.2138,-0.0602,0.1536,1243.7622,0.113612,-450.1487,-450.140527,-450.139583,-450.181788,29.672,-1480.890492059,-1489.0926621981,-1497.389586196,-1377.908107542 -gdb_128278,CNc1ncnn1C=O,2.87821,1.36943,0.93419,4.9954,71.45,-0.2382,-0.0471,0.1911,1186.5411,0.113836,-450.159596,-450.151227,-450.150283,-450.193086,29.124,-1487.727830123,-1495.807008498,-1504.103932496,-1384.997704224 -gdb_128279,CNC1=NC=NNC1=N,2.78519,1.56286,1.00739,1.4201,78.69,-0.2056,-0.0317,0.1739,1129.6387,0.127211,-430.270179,-430.261864,-430.26092,-430.305367,29.959,-1544.848719375,-1553.85033598,-1562.740255983,-1436.446539625 -gdb_128280,CNc1c(=O)[nH]ncn1,2.80491,1.56329,1.01014,1.9043,73.29,-0.2228,-0.0427,0.1802,1111.1423,0.115357,-450.174423,-450.166345,-450.1654,-450.208553,28.705,-1497.031906066,-1505.29368956,-1513.589986049,-1394.703385927 -gdb_128281,CNC1=NC=NOC1=N,2.83601,1.55214,1.00945,3.2763,74.55,-0.234,-0.0557,0.1783,1114.1558,0.113721,-450.119601,-450.111381,-450.110437,-450.153666,29.18,-1462.630607668,-1470.803284884,-1479.100208882,-1360.261299444 -gdb_128282,CNc1c(=O)oncn1,2.85409,1.55705,1.01382,4.6403,69.33,-0.2494,-0.0694,0.18,1095.0228,0.101581,-470.017732,-470.0097,-470.008756,-470.051444,28.19,-1410.977831842,-1418.379928006,-1426.083855999,-1315.124577074 -gdb_128283,CNC1=NN(C)C(=N)O1,3.59253,1.17816,0.9085,3.3604,74.73,-0.187,0.0392,0.2262,1276.3995,0.136173,-451.333645,-451.32431,-451.323366,-451.368536,32.517,-1596.60252415,-1605.852634319,-1615.335550327,-1481.380576588 -gdb_128284,CNc1[nH]c(=O)n(n1)C,3.56547,1.15722,0.88441,4.0292,72.62,-0.1951,0.0461,0.2412,1287.8986,0.137004,-451.36867,-451.359456,-451.358512,-451.402839,32.592,-1618.581026875,-1627.907065633,-1637.389981641,-1502.906017815 -gdb_128285,CNc1nn(c(=O)o1)C,3.65866,1.17786,0.90794,3.7123,69.58,-0.2064,0.0362,0.2426,1257.6463,0.124644,-471.24451,-471.235531,-471.234587,-471.27875,31.127,-1552.94044793,-1561.525398559,-1570.415318562,-1444.047556142 -gdb_128286,Cc1cc(nn1C)NC,3.43874,1.08941,0.84801,1.7949,85.4,-0.1818,0.0355,0.2174,1405.0392,0.171201,-399.354255,-399.344257,-399.343313,-399.389675,35.282,-1894.472888833,-1905.973873785,-1917.235777808,-1760.090581465 -gdb_128287,Cc1nc(nn1C)NC,3.46852,1.14495,0.87754,2.0275,80.55,-0.1932,0.0264,0.2196,1349.7385,0.159916,-415.425881,-415.41603,-415.415086,-415.461147,34.175,-1790.814677123,-1801.518725645,-1812.187633663,-1662.713107336 -gdb_128288,CNc1cc(n(n1)C)N,3.548,1.09247,0.85306,2.7786,81.7,-0.1773,0.0474,0.2248,1370.7568,0.160473,-415.400472,-415.390726,-415.389781,-415.435201,35.012,-1774.870300942,-1785.640237909,-1796.308518418,-1646.431758822 -gdb_128289,CNc1nc(n(n1)C)N,3.53484,1.15298,0.88573,2.7256,77.09,-0.1844,0.0409,0.2253,1314.9711,0.149432,-431.475107,-431.465593,-431.464649,-431.509615,33.715,-1673.100263813,-1683.126602615,-1693.202514628,-1550.900416171 -gdb_128290,CNc1cc(n(n1)C)O,3.59185,1.09428,0.85509,2.2117,77.42,-0.1818,0.0525,0.2343,1346.7874,0.147746,-435.279405,-435.269677,-435.268733,-435.314814,34.189,-1711.170607334,-1721.063286719,-1731.139198732,-1589.896335467 -gdb_128291,CNc1nc(n(n1)C)O,3.58682,1.15451,0.88871,1.2508,72.89,-0.1913,0.0451,0.2364,1291.6708,0.137152,-451.355972,-451.346732,-451.345788,-451.390364,32.493,-1610.612917593,-1619.922641117,-1629.405557125,-1495.07784304 -gdb_128292,Cc1cn(nc1NC)C,2.19162,1.46138,0.89299,1.5168,85.37,-0.1823,0.0412,0.2235,1339.4105,0.171141,-399.353067,-399.342991,-399.342047,-399.388958,35.359,-1893.727408141,-1905.179447391,-1916.441351414,-1759.640657512 -gdb_128293,CNc1c(cn(n1)C)N,2.26369,1.45261,0.89944,2.1557,82.02,-0.1733,0.0416,0.2149,1307.1076,0.160421,-415.395668,-415.3858,-415.384856,-415.430853,34.95,-1771.855747706,-1782.549128575,-1793.218036593,-1643.70334969 -gdb_128294,Cc1c(nn(n1)C)NC,2.27389,1.46029,0.90605,1.1493,81.63,-0.1946,0.0172,0.2119,1309.7294,0.159514,-415.399566,-415.389641,-415.388697,-415.435256,34.252,-1774.301777788,-1784.959390644,-1795.628298662,-1646.466271817 -gdb_128295,CNc1c(nn(n1)C)N,2.34301,1.45992,0.91419,0.8469,78.4,-0.1845,0.0193,0.2037,1275.6645,0.149102,-431.446114,-431.436579,-431.435635,-431.48076,33.673,-1654.906895376,-1664.920056489,-1674.995968502,-1532.793643976 -gdb_128296,CNc1c(nn(n1)C)O,2.36577,1.45689,0.91505,0.6951,74.4,-0.1875,0.0145,0.202,1256.2708,0.136451,-451.323883,-451.314545,-451.313601,-451.358311,32.886,-1590.476781292,-1599.725008934,-1609.207924942,-1474.964297063 -gdb_128297,CNc1ccn(n1)C=O,4.89572,0.9578,0.80918,4.7789,79.7,-0.2128,-0.0343,0.1785,1368.5939,0.125379,-434.098839,-434.09048,-434.089536,-434.132281,30.054,-1598.206437154,-1607.181070872,-1616.070990875,-1489.068816856 -gdb_128298,CNc1ncn(n1)C=O,5.40912,0.95642,0.81962,3.0087,74.93,-0.2217,-0.0494,0.1723,1338.8436,0.113926,-450.162238,-450.15394,-450.152996,-450.195842,28.915,-1489.385708901,-1497.509440415,-1505.806364413,-1386.727119028 -gdb_128299,CNc1cnn(n1)C=O,6.68955,0.89394,0.79578,5.4392,75.34,-0.2274,-0.0546,0.1728,1373.6125,0.113697,-450.138436,-450.130193,-450.129249,-450.171775,28.994,-1474.449739683,-1482.607984192,-1490.90490819,-1371.624859925 -gdb_128300,CNc1nnn(n1)C=O,7.0734,0.90954,0.81196,4.7928,70.59,-0.2394,-0.0773,0.1622,1336.7414,0.101295,-466.176981,-466.168721,-466.167777,-466.210456,28.325,-1350.032902744,-1357.291299347,-1364.99522734,-1253.670738177 -gdb_128301,CNc1cc2n(n1)CC2,5.5324,1.04149,0.89763,1.7702,82.5,-0.1835,0.0376,0.2211,1305.222,0.14992,-398.10758,-398.099286,-398.098342,-398.141142,30.343,-1740.024726172,-1750.817880972,-1760.893792985,-1617.847468854 -gdb_128302,CNc1nc2n(n1)CC2,5.46389,1.09571,0.93896,1.9901,77.43,-0.1977,0.0208,0.2185,1245.7834,0.138514,-414.173303,-414.165251,-414.164307,-414.206241,29.278,-1632.662328835,-1642.71816056,-1652.201076568,-1516.470879868 -gdb_128303,CNc1[nH]c(nn1)NC,3.43745,1.04724,0.83885,5.2789,76.38,-0.1908,0.0437,0.2345,1386.5386,0.149185,-431.451762,-431.442296,-431.441351,-431.487212,33.141,-1658.451066208,-1668.507525442,-1678.582809946,-1536.842332044 -gdb_128304,CNc1nnc(o1)NC,6.52617,0.87813,0.78398,4.2042,73.43,-0.1952,0.041,0.2362,1456.8034,0.136562,-451.333216,-451.32396,-451.323015,-451.367615,32.364,-1596.333322789,-1605.633006169,-1615.115294668,-1480.802640799 -gdb_128305,CNc1cc([nH]n1)C#C,4.66026,0.94598,0.7942,1.0024,84.58,-0.1961,-0.0143,0.1818,1393.703,0.124986,-396.91496,-396.906228,-396.905284,-396.948489,32.17,-1619.496562506,-1628.237762876,-1637.127682879,-1510.669559163 -gdb_128306,CNc1cc([nH]n1)C#N,4.65174,0.94833,0.79482,3.6577,78.11,-0.2144,-0.0383,0.1761,1364.0447,0.114744,-413.018497,-413.010144,-413.0092,-413.051821,30.025,-1535.862790495,-1543.952636523,-1552.249560521,-1433.284521774 -gdb_128307,CNC1=NNC(=N)C=N1,4.98502,1.074,0.88955,2.6805,80.04,-0.1916,-0.0659,0.1257,1266.5119,0.126412,-430.250958,-430.242655,-430.241711,-430.284041,30.638,-1532.787368886,-1541.796515599,-1550.686435602,-1423.064282691 -gdb_128308,CNC1=NNC(=N)N=C1,4.99146,1.06701,0.88506,4.7052,79.5,-0.1951,-0.0669,0.1281,1269.7687,0.126433,-430.248343,-430.240062,-430.239118,-430.281663,30.501,-1531.146432851,-1540.169384762,-1549.059304765,-1421.572066289 -gdb_128309,CNc1nc([nH]n1)C#C,6.87637,0.8994,0.80146,1.398,80.2,-0.2064,-0.0277,0.1787,1375.4343,0.113587,-412.980098,-412.971579,-412.970635,-413.013324,30.903,-1511.767072404,-1519.752751938,-1528.049675936,-1409.127307801 -gdb_128310,CNc1nc([nH]n1)C#N,6.89056,0.89946,0.80125,3.8034,73.98,-0.2261,-0.0534,0.1727,1347.1821,0.103169,-429.080962,-429.072778,-429.071833,-429.114052,28.89,-1426.455968836,-1433.762683632,-1441.465984116,-1330.108236976 -gdb_128311,CNc1ccc(=O)[nH]n1,4.81892,1.05053,0.86814,4.8634,77.27,-0.2046,-0.0519,0.1527,1281.2557,0.126428,-434.105175,-434.097102,-434.096158,-434.137855,30.18,-1602.182334178,-1611.33643547,-1620.226355473,-1492.566552022 -gdb_128312,CNc1ncc(=O)[nH]n1,5.02425,1.0711,0.88857,3.7801,73.76,-0.2112,-0.0729,0.1383,1243.9706,0.114402,-450.155343,-450.147257,-450.146313,-450.188232,29.432,-1485.059034346,-1493.315797768,-1501.612721766,-1381.951775538 -gdb_128313,CNc1n[nH]c(=O)n1C,3.35074,1.28651,0.94175,4.0913,71.27,-0.1983,0.049,0.2473,1212.3936,0.137111,-451.367906,-451.358635,-451.357691,-451.402047,32.619,-1618.101609999,-1627.391880744,-1636.874796752,-1502.409030687 -gdb_128314,CNc1cnc(=O)[nH]n1,5.04484,1.06266,0.8835,6.0327,73.29,-0.2176,-0.0742,0.1434,1248.5469,0.114366,-450.15169,-450.143654,-450.14271,-450.184598,29.317,-1482.766743969,-1491.054882841,-1499.351806839,-1379.671407832 -gdb_128315,Cc1c([nH]nc1NC)C,3.11044,1.2087,0.88637,1.9314,84.2,-0.1844,0.0424,0.2268,1345.7364,0.170954,-399.360615,-399.350356,-399.349412,-399.396218,36.193,-1898.463846073,-1909.801051176,-1921.062955199,-1764.196372852 -gdb_128316,Cc1c(c(n[nH]1)NC)N,3.18529,1.21278,0.89406,2.725,80.91,-0.1773,0.0411,0.2184,1316.6874,0.160115,-415.40391,-415.393768,-415.392824,-415.439073,35.897,-1777.027676884,-1787.549120287,-1798.218028305,-1648.86147367 -gdb_128317,Cc1c(c(n[nH]1)NC)O,3.24663,1.21075,0.89476,0.9293,76.81,-0.1883,0.0389,0.2272,1297.6722,0.147547,-435.280734,-435.270829,-435.269885,-435.315732,34.974,-1712.004566795,-1721.786177087,-1731.8620891,-1590.472388729 -gdb_128318,CNc1cc([nH]n1)C=O,5.32406,0.90009,0.77712,3.1027,78.27,-0.2069,-0.0595,0.1474,1409.1694,0.125633,-434.096313,-434.087812,-434.086868,-434.129839,30.488,-1596.62134942,-1605.50687686,-1614.396796863,-1487.536439878 -gdb_128319,CNc1nc([nH]n1)C=O,5.50742,0.91997,0.79396,3.4459,74.79,-0.2192,-0.0706,0.1487,1374.6885,0.113755,-450.154458,-450.146025,-450.145081,-450.187945,29.601,-1484.503688881,-1492.54270668,-1500.839630678,-1381.771680455 -gdb_128320,CNc1cc([nH]n1)CO,4.78032,0.86333,0.76095,2.053,76.59,-0.1905,0.0236,0.2141,1489.2435,0.149162,-435.275409,-435.266198,-435.265254,-435.310015,33.206,-1708.66308137,-1718.880182908,-1728.956094921,-1586.884919776 -gdb_128321,CNc1nc([nH]n1)CO,6.29833,0.85951,0.76681,2.4484,72.2,-0.1968,0.0285,0.2252,1459.2538,0.137285,-451.345104,-451.335824,-451.33488,-451.379929,32.361,-1603.793149781,-1613.077772945,-1622.560688953,-1488.529786625 -gdb_128322,Cc1c([nH]nc1NC)N,3.13041,1.22164,0.89166,2.3634,80.59,-0.1823,0.0509,0.2332,1309.2522,0.16022,-415.406018,-415.396041,-415.395096,-415.440604,35.947,-1778.350465856,-1788.975448244,-1799.643728753,-1649.822189949 -gdb_128323,CNc1c(c([nH]n1)N)N,3.23871,1.2179,0.89817,2.3417,77.04,-0.1749,0.0424,0.2173,1283.0814,0.149335,-431.447801,-431.43788,-431.436935,-431.482451,35.503,-1655.965503059,-1665.736445698,-1675.811730202,-1533.8547616951 -gdb_128324,CNc1c(c([nH]n1)N)O,3.25573,1.22306,0.90009,1.8386,73.09,-0.1863,0.048,0.2343,1261.8505,0.136999,-451.325742,-451.316178,-451.315234,-451.359806,34.577,-1591.643320523,-1600.749731131,-1610.232647139,-1475.902423018 -gdb_128325,Cc1c([nH]nc1NC)O,3.13691,1.22587,0.89256,2.4558,75.86,-0.187,0.048,0.235,1284.8946,0.147493,-435.284425,-435.274527,-435.273583,-435.319204,35.08,-1714.320702514,-1724.106705369,-1734.182617382,-1592.651099977 -gdb_128326,CNc1c(c([nH]n1)O)N,3.23913,1.22257,0.89854,2.385,72.02,-0.1888,0.0594,0.2482,1257.508,0.137712,-451.32995,-451.320743,-451.319799,-451.363598,33.906,-1594.283878395,-1603.614309716,-1613.097225724,-1478.281937146 -gdb_128327,CNc1cc([nH]n1)OC,3.48075,1.02797,0.80771,2.515,76.17,-0.1839,0.0525,0.2364,1408.6164,0.148403,-435.26931,-435.259929,-435.258985,-435.303905,33.411,-1704.835903979,-1714.946328987,-1725.022241,-1583.050839786 -gdb_128328,CNc1nc([nH]n1)OC,4.89679,0.96001,0.81279,1.6001,71.96,-0.1941,0.0485,0.2426,1396.8068,0.137168,-451.3455,-451.336272,-451.335328,-451.379819,32.237,-1604.041643345,-1613.358896977,-1622.841812985,-1488.460760635 -gdb_128329,CNc1c(c[nH]n1)C#C,2.22936,1.57862,0.93186,1.1093,82.1,-0.1935,0.0066,0.2001,1210.8549,0.124936,-396.918135,-396.909333,-396.908389,-396.95161,32.469,-1621.488903581,-1630.186178321,-1639.076098324,-1512.628014752 -gdb_128330,CNc1c(c[nH]n1)C#N,2.26126,1.56792,0.93287,4.0206,75.96,-0.2142,-0.0149,0.1993,1186.7568,0.114965,-413.025369,-413.017,-413.016056,-413.058676,30.069,-1540.175032343,-1548.254838227,-1556.551762225,-1437.586095969 -gdb_128331,CNc1c(c[nH]n1)C=O,2.72513,1.28889,0.88106,2.8111,76.24,-0.2124,-0.0358,0.1766,1258.7073,0.125687,-434.096739,-434.088191,-434.087246,-434.13019,30.667,-1596.888668254,-1605.744702771,-1614.633995265,-1487.756695537 -gdb_128332,CNc1c(c[nH]n1)CO,2.72797,1.21279,0.85035,1.7407,75.63,-0.1893,0.0423,0.2317,1332.056,0.148556,-435.270873,-435.261382,-435.260438,-435.306251,33.656,-1705.816700546,-1715.858099564,-1725.934011577,-1584.5229759 -gdb_128333,CNc1c(c[nH]n1)OC,2.651,1.31287,0.89085,2.5095,76.47,-0.1781,0.0418,0.2199,1301.1003,0.148144,-435.262514,-435.252974,-435.25203,-435.297225,33.69,-1700.571352815,-1710.582003892,-1720.657915905,-1578.859079666 -gdb_128334,CNC1=NNC=CC1=N,2.67766,1.57237,0.99679,2.6838,84.14,-0.1819,-0.0082,0.1737,1156.5599,0.138619,-414.206365,-414.197899,-414.196955,-414.239801,31.436,-1653.409031393,-1663.205074392,-1672.6879904,-1537.530081908 -gdb_128335,CNc1c(=O)cc[nH]n1,2.69506,1.57371,0.99974,3.7846,78.34,-0.1978,-0.0217,0.1761,1137.2042,0.126541,-434.104957,-434.096682,-434.095738,-434.138333,30.278,-1602.045537216,-1611.07288169,-1619.962801693,-1492.866501324 -gdb_128336,CNC1=NNC=NC1=N,2.78774,1.57568,1.01304,3.0011,78.79,-0.2014,-0.0153,0.1861,1125.4958,0.127221,-430.267075,-430.258798,-430.257854,-430.300444,30.146,-1542.900931439,-1551.926393386,-1560.816313389,-1433.3573128181 -gdb_128337,CNc1c(n[nH]n1)C#C,2.31219,1.56722,0.94188,1.7249,78.31,-0.2065,-0.0174,0.1891,1186.2097,0.113448,-412.956983,-412.948404,-412.94746,-412.990367,31.099,-1497.262201869,-1505.210230863,-1513.507154861,-1394.721583688 -gdb_128338,CNc1c(n[nH]n1)C#N,2.34376,1.55816,0.94297,4.3665,72.31,-0.2291,-0.0405,0.1886,1162.613,0.103269,-429.061303,-429.053105,-429.052161,-429.094548,28.878,-1414.119769405,-1421.417699075,-1429.121627068,-1317.86930144 -gdb_128339,CNc1c(n[nH]n1)C=O,2.81685,1.29047,0.8912,4.3269,72.77,-0.2266,-0.0546,0.1719,1233.624,0.113861,-450.131352,-450.122924,-450.12198,-450.164829,29.573,-1470.004465927,-1478.046621271,-1486.343545269,-1367.266182411 -gdb_128340,CNc1c(n[nH]n1)CO,1.99067,1.69673,0.96052,1.1335,71.79,-0.2028,0.0053,0.2081,1200.5566,0.137883,-451.320251,-451.311327,-451.310383,-451.354133,32.029,-1588.197668604,-1597.705684972,-1607.18860098,-1472.342564461 -gdb_128341,CNc1c(n[nH]n1)NC,2.82055,1.26188,0.88388,1.4142,76.46,-0.1851,0.0225,0.2077,1311.5433,0.149246,-431.437887,-431.428238,-431.427294,-431.473163,33.428,-1649.744378833,-1659.68600392,-1669.761915933,-1528.026458103 -gdb_128342,CNc1c(n[nH]n1)OC,2.83751,1.2932,0.90138,1.2907,72.67,-0.1906,0.0166,0.2072,1275.7854,0.136583,-451.312319,-451.302798,-451.301854,-451.347348,32.536,-1583.220267216,-1592.353660711,-1601.836576719,-1468.084915896 -gdb_128343,CNC1=NNN=CC1=N,2.75161,1.56389,1.0034,1.2631,81.02,-0.1947,-0.0322,0.1625,1132.9878,0.126812,-430.236873,-430.228538,-430.227593,-430.270337,30.349,-1523.948904621,-1532.937971046,-1541.82726354,-1414.464899355 -gdb_128344,CNC1=NNN=NC1=N,2.86276,1.56146,1.01679,3.4627,76.44,-0.2157,-0.0454,0.1702,1105.7146,0.114582,-446.265894,-446.257698,-446.256754,-446.299423,29.375,-1393.555671966,-1401.742781889,-1410.039705887,-1290.489828752 -gdb_128345,CNc1cc(on1)C#C,4.78662,0.94931,0.8003,3.3412,80.89,-0.2213,-0.037,0.1843,1373.1246,0.112014,-416.764823,-416.756333,-416.755388,-416.798289,30.861,-1537.555182268,-1545.559687072,-1553.855983561,-1435.426209991 -gdb_128346,CNc1cc(on1)C#N,4.75308,0.95253,0.80066,5.6726,74.24,-0.2404,-0.0626,0.1778,1344.4346,0.101583,-432.865261,-432.857093,-432.856149,-432.898586,28.893,-1451.976759866,-1459.294142315,-1466.998070308,-1356.136682787 -gdb_128347,CNC1=NOC(=N)C=C1,4.75156,1.06958,0.87864,4.7933,79.32,-0.2147,-0.0603,0.1544,1278.0159,0.124772,-434.048591,-434.040287,-434.039343,-434.081637,30.761,-1566.675364922,-1575.684511635,-1584.574431638,-1457.28925106 -gdb_128348,CNC1=NOC(=N)C=N1,4.94247,1.09086,0.89915,3.0925,75.42,-0.2228,-0.081,0.1418,1240.6834,0.112863,-450.100606,-450.092283,-450.091338,-450.133926,29.917,-1450.711074213,-1458.819118002,-1467.115414491,-1347.874271784 -gdb_128349,CNC1=NOC(=N)N1C,3.33179,1.29882,0.94671,4.7819,73.01,-0.2067,0.0375,0.2442,1214.543,0.136225,-451.318338,-451.309167,-451.308223,-451.352529,32.503,-1586.997243887,-1596.350265532,-1605.83318154,-1471.336040025 -gdb_128350,CNC1=NOC(=N)N=C1,4.95829,1.07987,0.89346,5.6807,75.16,-0.2281,-0.0835,0.1446,1246.4872,0.112654,-450.092756,-450.084463,-450.083519,-450.126503,29.857,-1445.785128563,-1453.911997622,-1462.20892162,-1343.216272477 -gdb_128351,CNc1nc(on1)C#C,7.08795,0.90531,0.80796,1.7675,76.09,-0.2309,-0.0512,0.1797,1353.8289,0.100485,-432.831949,-432.823584,-432.822639,-432.86515,29.837,-1431.073180058,-1438.266943234,-1445.970243718,-1335.155291863 -gdb_128352,CNc1nc(on1)C#N,7.08014,0.90507,0.80729,4.7917,69.8,-0.2511,-0.0788,0.1724,1327.1099,0.089859,-448.929248,-448.921151,-448.920207,-448.962368,28.03,-1343.525006905,-1349.99776224,-1357.108694228,-1253.933664448 -gdb_128353,CNc1ccc(=O)on1,4.8017,1.06684,0.87839,6.564,73.06,-0.2313,-0.0737,0.1576,1256.303,0.11262,-453.948953,-453.940833,-453.939889,-453.981821,29.753,-1516.422561675,-1524.6586173,-1532.955541298,-1413.662315344 -gdb_128354,CNc1ncc(=O)on1,4.98931,1.0879,0.89863,4.9658,69.32,-0.2373,-0.0965,0.1407,1219.6018,0.100621,-469.998158,-469.989996,-469.989052,-470.031338,28.98,-1398.694970676,-1406.01549067,-1413.719418663,-1302.50788112 -gdb_128355,CNc1noc(=O)n1C,3.35377,1.29774,0.94784,6.5582,67.62,-0.2287,0.0289,0.2577,1193.7072,0.124485,-471.225589,-471.216724,-471.21578,-471.259353,31.192,-1541.067350141,-1549.723836796,-1558.613756799,-1431.875764069 -gdb_128356,CNc1cnc(=O)on1,5.03419,1.07672,0.89255,7.2256,68.93,-0.2454,-0.0961,0.1492,1225.7272,0.100492,-469.994586,-469.986459,-469.985515,-470.027969,28.903,-1396.453508528,-1403.795991337,-1411.49991933,-1300.393803299 -gdb_128357,Cc1c(onc1NC)C,3.11562,1.21844,0.89171,3.4186,80.45,-0.2126,0.0171,0.2297,1325.8959,0.158283,-419.217552,-419.207707,-419.206763,-419.252445,34.868,-1820.961464501,-1831.669905586,-1842.338813604,-1692.986024023 -gdb_128358,Cc1c(c(no1)NC)N,3.19416,1.21716,0.89665,3.6882,76.9,-0.2156,0.0167,0.2323,1299.4794,0.147506,-435.259508,-435.249913,-435.248969,-435.293815,34.499,-1698.685060761,-1708.661198843,-1718.737110856,-1576.719273976 -gdb_128359,CNc1cc(on1)C=O,5.33572,0.90241,0.77929,5.7794,73.89,-0.2334,-0.076,0.1574,1394.6714,0.112197,-453.940045,-453.9316,-453.930656,-453.973788,29.609,-1510.832711503,-1518.864826703,-1527.161750701,-1408.621535547 -gdb_128360,CNc1nc(on1)C=O,7.01502,0.88529,0.7908,4.3542,68.96,-0.2427,-0.0911,0.1516,1367.8424,0.100573,-470.007292,-469.998912,-469.997968,-470.040874,28.76,-1404.426637882,-1411.610360914,-1419.314288907,-1308.491806944 -gdb_128361,CNc1nc(on1)CN,4.77186,0.91837,0.78174,2.3419,71.57,-0.2267,-0.0029,0.2237,1445.727,0.137058,-451.324031,-451.314769,-451.313825,-451.359306,32.17,-1590.569652624,-1599.86557095,-1609.348486958,-1475.588668518 -gdb_128362,CNc1cc(on1)CO,3.38673,0.99252,0.78415,2.8867,72.66,-0.2176,0.0009,0.2185,1423.2885,0.135918,-455.127995,-455.118897,-455.117953,-455.162702,32.242,-1628.430408139,-1637.82986545,-1647.312781458,-1513.453189087 -gdb_128363,CNc1nc(on1)CO,4.76787,0.9327,0.79017,2.2715,68.31,-0.2334,-0.0105,0.2228,1405.6668,0.124195,-471.201093,-471.192012,-471.191068,-471.235669,31.405,-1525.6958896771,-1534.216834388,-1543.106754391,-1417.013840913 -gdb_128364,Cc1c(onc1NC)N,3.1286,1.23643,0.89813,3.4404,77.04,-0.2008,0.0371,0.2378,1287.9468,0.147442,-435.266723,-435.25705,-435.256106,-435.301335,34.705,-1703.212538196,-1713.139730576,-1723.215642589,-1581.438141656 -gdb_128365,CNc1c(c(on1)N)N,3.24777,1.22898,0.90435,2.5659,73.4,-0.2033,0.0184,0.2218,1262.6357,0.136923,-451.307436,-451.298006,-451.297062,-451.341841,33.844,-1580.156140769,-1589.346637583,-1598.829553591,-1464.629223833 -gdb_128366,CNc1[nH]c(=NC)on1,6.47107,0.87765,0.78177,4.5607,75.26,-0.2058,0.036,0.2418,1456.7392,0.135646,-451.310676,-451.301231,-451.300287,-451.345564,32.959,-1582.189269929,-1591.370354108,-1600.853270116,-1466.96543984 -gdb_128367,CNc1noc(=NC)o1,6.62028,0.89148,0.79413,3.5151,71.36,-0.222,0.0314,0.2535,1427.8475,0.123087,-471.186202,-471.176874,-471.175929,-471.221851,31.633,-1516.351653158,-1524.717603146,-1533.60689564,-1408.342921551 -gdb_128368,CNc1cc(on1)OC,5.35444,0.90654,0.78791,1.8558,73.85,-0.2097,0.0271,0.2368,1439.2654,0.135574,-455.127055,-455.117923,-455.116979,-455.161594,32.081,-1627.840549679,-1637.218671684,-1646.701587692,-1512.757909115 -gdb_128369,CNc1nc(on1)OC,6.62548,0.9024,0.80334,0.7238,69.09,-0.2216,0.0212,0.2428,1404.2218,0.124308,-471.200983,-471.192025,-471.191081,-471.235125,30.961,-1525.626863687,-1534.224992005,-1543.114912008,-1416.672476017 -gdb_128370,CNc1c(con1)C#C,2.22037,1.58034,0.9299,2.8341,77.34,-0.2223,-0.0192,0.2031,1197.8783,0.111974,-416.768859,-416.760283,-416.759339,-416.802253,31.233,-1540.087808592,-1548.038347622,-1556.33527162,-1437.913655667 -gdb_128371,CNc1c(con1)C#N,2.25292,1.5682,0.93083,1.5846,71.47,-0.2418,-0.0426,0.1992,1174.318,0.101738,-432.873231,-432.864992,-432.864047,-432.906544,29.083,-1456.978006596,-1464.250835906,-1471.95413639,-1361.130399409 -gdb_128372,CNc1c(con1)C=O,2.72333,1.287,0.87965,2.7754,71.18,-0.2393,-0.0595,0.1798,1246.59,0.112387,-453.944421,-453.93597,-453.935026,-453.977901,29.77,-1513.578690887,-1521.607041033,-1529.903965031,-1411.202480064 -gdb_128373,CNc1c(con1)CO,2.73478,1.21171,0.84971,4.5598,71.63,-0.2191,0.0135,0.2326,1318.7107,0.135746,-455.123672,-455.114481,-455.113537,-455.158445,32.384,-1625.717686732,-1635.058785706,-1644.541701714,-1510.781883274 -gdb_128374,CNc1c(con1)OC,2.64272,1.31612,0.8903,3.7576,72.46,-0.2092,0.0152,0.2244,1287.0258,0.135662,-455.115984,-455.106956,-455.106011,-455.150127,32.145,-1620.89339754,-1630.336780481,-1639.81906898,-1505.562263412 -gdb_128375,CNC1=NOC=CC1=N,2.66946,1.57794,0.99789,1.3786,78.57,-0.2142,-0.0364,0.1778,1141.1358,0.125287,-434.051383,-434.043064,-434.04212,-434.084789,30.398,-1568.42737005,-1577.427104128,-1586.317024131,-1459.267159428 -gdb_128376,CNc1c(=O)ccon1,2.68926,1.57802,1.00068,0.6076,73.12,-0.2279,-0.052,0.1758,1122.17,0.112976,-453.946994,-453.938805,-453.937861,-453.980339,29.463,-1515.193271544,-1523.386029048,-1531.682953046,-1412.732347006 -gdb_128377,CNC1=NOC=NC1=N,2.78077,1.57952,1.01371,0.8435,73.48,-0.2314,-0.0439,0.1875,1110.8409,0.113787,-450.114341,-450.106145,-450.105201,-450.147805,29.279,-1459.329910328,-1467.51764776,-1475.814571758,-1356.583469195 -gdb_128378,CNc1c(=O)ncon1,2.79891,1.58463,1.01823,2.4547,68.07,-0.2448,-0.0616,0.1832,1091.1279,0.101359,-470.007121,-469.999053,-469.998109,-470.040532,28.381,-1404.319333843,-1411.698839683,-1419.402767676,-1308.277198866 -gdb_128379,CNc1c(non1)C#C,2.28897,1.57492,0.9397,4.8828,73.7,-0.2365,-0.0526,0.1839,1174.0603,0.099872,-432.789574,-432.781154,-432.78021,-432.822916,30.204,-1404.482486183,-1411.641736364,-1419.345664357,-1308.653076757 -gdb_128380,CNc1c(non1)C#N,2.32014,1.56528,0.94096,4.0781,68.05,-0.2571,-0.0786,0.1786,1150.9359,0.089356,-448.88964,-448.881499,-448.880555,-448.922921,28.288,-1318.670630433,-1325.115775372,-1332.22670736,-1229.180316925 -gdb_128381,CNc1c(non1)C=O,2.7996,1.28952,0.88863,5.4241,67.65,-0.2535,-0.0886,0.1649,1223.5375,0.099896,-469.959505,-469.951096,-469.950151,-469.993122,29.041,-1374.439865299,-1381.60539057,-1389.308691054,-1278.526997176 -gdb_128382,CNc1c(non1)CN,1.96252,1.71652,0.95853,5.2517,71.9,-0.2225,-0.0202,0.2023,1208.1488,0.137325,-451.279481,-451.270735,-451.269791,-451.313114,31.678,-1562.614126674,-1572.233839644,-1581.716755652,-1446.60277279 -gdb_128383,CNc1c(non1)CO,1.97347,1.70922,0.95855,3.7276,67.95,-0.2312,-0.0289,0.2023,1187.7014,0.124442,-471.156269,-471.147582,-471.146637,-471.189994,31.072,-1497.568426261,-1506.336609518,-1515.225902012,-1388.352367338 -gdb_128384,CNc1c(non1)NC,2.77897,1.26905,0.88293,5.1277,72.74,-0.2199,-0.0091,0.2108,1298.789,0.136455,-451.276537,-451.267544,-451.2666,-451.310542,32.133,-1560.766740178,-1570.231458425,-1579.714374433,-1444.988819642 -gdb_128385,CNc1c(non1)OC,2.79933,1.30106,0.89986,4.3801,68.95,-0.224,-0.0133,0.2107,1263.2842,0.123701,-471.150273,-471.14134,-471.140396,-471.184338,31.279,-1493.805882297,-1502.41969834,-1511.309618343,-1384.803176434 -gdb_128386,CNC1=NON=CC1=N,2.74039,1.55284,0.99735,2.9232,75.92,-0.2272,-0.0683,0.1589,1125.1385,0.112587,-450.060752,-450.05241,-450.051466,-450.094477,29.848,-1425.702330527,-1433.798451645,-1442.095375643,-1323.119669243 -gdb_128387,CNc1c(=O)cnon1,2.75942,1.5533,1.00006,2.546,70.53,-0.2412,-0.0855,0.1557,1106.6955,0.10023,-469.952453,-469.944245,-469.943301,-469.986083,28.946,-1370.014671831,-1377.306326411,-1385.010254404,-1274.109961325 -gdb_128388,CNC1=NON=NC1=N,2.84403,1.55185,1.01035,3.5499,72.26,-0.2418,-0.0839,0.1579,1098.2927,0.100015,-466.0952,-466.086878,-466.085933,-466.129086,29.315,-1298.714589215,-1305.93408026,-1313.637380744,-1202.610330847 -gdb_128389,CNc1c(=O)nnon1,2.85857,1.55803,1.01481,4.383,66.85,-0.2562,-0.1022,0.154,1079.0142,0.087481,-485.983915,-485.975708,-485.974763,-486.017761,28.495,-1241.153188645,-1247.556290481,-1254.66659496,-1151.76139405 -gdb_128390,CNC1CN2N=CN=C12,3.58686,1.30707,1.14655,3.1534,73.75,-0.2424,0.0168,0.2591,1096.4425,0.139071,-414.156296,-414.148515,-414.147571,-414.189115,28.431,-1621.990283272,-1632.216169936,-1641.699085944,-1505.724160734 -gdb_128391,CNC1CN2N=NC=C12,3.61009,1.27296,1.12338,5.114,74.48,-0.2415,0.0083,0.2498,1109.9088,0.13849,-414.131657,-414.12389,-414.122946,-414.16434,28.664,-1606.529089021,-1616.763760811,-1626.246676819,-1490.177625259 -gdb_128392,CNC=[NH+]C1=CC=N[N-]1,7.17573,0.7035,0.64439,11.9772,98.99,-0.1775,-0.048,0.1295,1694.1712,0.137278,-414.158621,-414.149779,-414.148835,-414.193071,31.281,-1623.449241697,-1633.0093413121,-1642.49225732,-1508.206586338 -gdb_128393,CNC=Nc1ccno1,6.35362,0.82181,0.731,4.7318,83.62,-0.2059,-0.0224,0.1834,1496.2895,0.124827,-434.070868,-434.062118,-434.061174,-434.105821,30.158,-1580.654382915,-1589.383660614,-1598.273580617,-1472.464928716 -gdb_128394,CNC=[NH+]C1=CN=N[N-]1,7.33793,0.70123,0.64328,14.5971,90.87,-0.1947,-0.0599,0.1347,1672.6686,0.125509,-430.200776,-430.191997,-430.191053,-430.235527,30.223,-1501.297712248,-1510.0081646771,-1518.89808468,-1392.621311065 -gdb_128395,CNC=Nc1cnno1,6.57986,0.81379,0.7275,7.0197,79.82,-0.221,-0.0399,0.1812,1478.8089,0.112387,-450.113017,-450.104355,-450.103411,-450.147732,29.648,-1458.499088412,-1466.39440665,-1474.691330648,-1356.537661038 -gdb_128396,CNC=Nc1c[nH]nn1,6.42446,0.80576,0.71921,2.7798,80.39,-0.1971,0.0081,0.2052,1511.7079,0.125751,-430.251165,-430.242348,-430.241404,-430.286165,30.332,-1532.917263249,-1541.603870336,-1550.493790339,-1424.397111807 -gdb_128397,CNC=[NH+]C1=NC=N[N-]1,6.89523,0.75016,0.67946,12.1839,87.67,-0.1862,-0.0522,0.134,1600.7229,0.126535,-430.234322,-430.225661,-430.224717,-430.269135,29.711,-1522.348129162,-1531.132627653,-1540.022547656,-1413.710633537 -gdb_128398,CNC=Nc1ncno1,6.50557,0.84144,0.74854,5.5759,77.6,-0.2308,-0.0364,0.1944,1450.0465,0.113614,-450.136015,-450.127501,-450.126557,-450.171316,28.74,-1472.930540394,-1480.918729964,-1489.215653962,-1371.336833294 -gdb_128399,CNC=Nc1nc[nH]n1,6.34873,0.82379,0.74088,2.9162,78.92,-0.2043,0.004,0.2083,1485.8556,0.126548,-430.276272,-430.267656,-430.266712,-430.310593,29.942,-1548.672131712,-1557.484868108,-1566.374788111,-1439.725901659 -gdb_128400,CNC=Nc1cn[nH]n1,6.43145,0.80276,0.72007,3.6629,79.6,-0.2042,-0.0055,0.1988,1511.9393,0.126429,-430.255739,-430.246994,-430.24605,-430.290572,30.07,-1535.787489415,-1544.51927715,-1553.409197153,-1427.16254397 -gdb_128401,CNC=Nc1n[nH]nn1,6.55715,0.82678,0.73758,2.7379,75.65,-0.2189,-0.0093,0.2095,1463.3889,0.114348,-446.298006,-446.289383,-446.288438,-446.333326,28.956,-1413.706240974,-1421.625404554,-1429.921701043,-1311.764266379 -gdb_128402,CNC=Nc1ncon1,6.4499,0.81752,0.74261,3.5242,74.31,-0.2295,-0.0195,0.21,1468.4444,0.113592,-450.13059,-450.122156,-450.121212,-450.164963,28.787,-1469.526304069,-1477.564694359,-1485.861618357,-1367.350268617 -gdb_128403,CNC=Nc1nnon1,6.50132,0.81443,0.73639,6.5966,71.57,-0.2433,-0.0544,0.1889,1455.3131,0.10054,-466.135451,-466.127036,-466.126092,-466.169997,28.419,-1323.972453974,-1331.133586682,-1338.837514675,-1228.282351546 -gdb_128404,CNCc1c(onn1)N,2.73256,1.23149,0.95253,4.3882,72.24,-0.2187,-0.0187,0.2,1243.1709,0.135684,-451.292158,-451.283038,-451.282094,-451.326748,32.893,-1570.569058267,-1579.954082871,-1589.436998879,-1455.158230496 -gdb_128405,C[NH2+]CC1=C([O-])C=NN1,3.52854,1.08103,0.85149,4.88,75.81,-0.1987,0.0253,0.224,1339.4369,0.150097,-435.270566,-435.261968,-435.261024,-435.304039,31.904,-1705.624055283,-1716.2258198381,-1726.3017318511,-1583.134925992 -gdb_128406,C[NH2+]CC1=C([O-])C=NO1,3.53758,1.09561,0.85746,4.4231,72.28,-0.2175,-0.0051,0.2124,1315.8397,0.137079,-455.123238,-455.114904,-455.113959,-455.156593,30.643,-1625.4453478261,-1635.3242220131,-1644.8065105121,-1509.619736606 -gdb_128407,C[NH2+]CC1=C([O-])N=NO1,3.55775,0.7352,0.62956,2.8436,73.2,-0.2432,-0.1205,0.1227,1737.0721,0.11943,-471.150773,-471.140323,-471.139379,-471.188628,34.506,-1494.1196367971,-1501.7815216871,-1510.6714416901,-1387.4951900441 -gdb_128408,C[NH2+]CC1=C([O-])ON=C1,3.76204,1.07642,0.85907,5.8903,71.57,-0.2198,0.0129,0.2327,1312.6094,0.137347,-455.133193,-455.12501,-455.124066,-455.166305,30.161,-1631.6921999211,-1641.665827967,-1651.1487439751,-1515.7141040141 -gdb_128409,C[NH2+]CC1=C([O-])ON=N1,3.70006,1.10662,0.8739,5.8897,68.73,-0.2342,-0.0188,0.2154,1277.3833,0.124455,-471.176919,-471.168645,-471.167701,-471.210105,30.028,-1510.5264871111,-1519.5538315851,-1528.4437515881,-1400.9722008371 -gdb_128410,Cc1nc(on1)CNC,6.1234,0.79381,0.73133,1.5094,75.57,-0.236,-0.0164,0.2196,1584.603,0.147594,-435.268142,-435.25895,-435.258006,-435.303163,32.053,-1704.102973467,-1714.3319976761,-1724.407909689,-1582.585228108 -gdb_128411,CNCc1nc(no1)N,4.25802,0.93884,0.90753,1.3624,70.55,-0.2335,-0.0091,0.2244,1339.9729,0.137245,-451.321144,-451.312285,-451.311341,-451.356004,31.818,-1588.758034141,-1598.306838594,-1607.7897546021,-1473.5166338 -gdb_128412,CNCc1[nH]nc(n1)O,6.48106,0.79204,0.71998,4.1202,71.21,-0.227,0.0158,0.2427,1538.9418,0.138293,-451.345722,-451.337126,-451.336182,-451.379509,31.132,-1604.180950343,-1613.894789663,-1623.377705671,-1488.266232845 -gdb_128413,CNCc1nc(no1)O,4.69579,0.86198,0.74194,3.725,67.63,-0.2378,-0.0184,0.2194,1485.8642,0.12467,-471.195643,-471.187053,-471.186109,-471.230056,30.328,-1522.2759656271,-1531.105017257,-1539.99493726,-1413.491632896 -gdb_128414,CNCc1nccnn1,3.76837,1.10354,0.99399,2.8998,76,-0.2263,-0.0749,0.1514,1228.3432,0.137575,-414.183284,-414.175037,-414.174093,-414.217291,29.547,-1638.925496164,-1648.858963634,-1658.341879642,-1523.404854318 -gdb_128415,CNCc1ncnnn1,5.31964,0.93398,0.80647,3.399,74.27,-0.2346,-0.0916,0.1429,1380.9182,0.12464,-430.208867,-430.200574,-430.19963,-430.242675,29.052,-1506.374887567,-1515.39030937,-1524.280229373,-1397.106745397 -gdb_128416,CNCc1ncn(n1)C,3.36083,1.04976,0.884,3.8549,77.68,-0.2149,0.0103,0.2252,1368.6248,0.161101,-415.403708,-415.394447,-415.393502,-415.438938,32.389,-1776.900920066,-1787.975198898,-1798.643479407,-1648.776759955 -gdb_128417,CNCc1nnn(n1)C,3.71754,0.98446,0.91922,3.1978,74.4,-0.226,-0.0231,0.2029,1350.7223,0.148816,-431.425212,-431.416008,-431.415064,-431.461995,31.467,-1641.790702258,-1652.01156885,-1662.087480863,-1521.018437591 -gdb_128418,C[NH2+]CC1=N[N-]C(=O)O1,4.32628,0.87202,0.79012,14.8116,80.16,-0.1697,-0.0217,0.148,1438.1093,0.124301,-471.161129,-471.152152,-471.151208,-471.196623,30.96,-1500.618120001,-1509.204325648,-1518.0942456511,-1392.5121244991 -gdb_128419,Cc1[nH]nc(n1)CNC,3.51103,0.98653,0.90302,3.8095,77.75,-0.2144,0.0125,0.2268,1382.3886,0.160764,-415.414671,-415.405151,-415.404206,-415.4514,33.036,-1783.780301233,-1794.692055234,-1805.360335743,-1656.596777113 -gdb_128420,CNCc1nc([nH]n1)N,4.76709,0.90044,0.83272,4.3117,74.17,-0.2109,0.03,0.2409,1412.6285,0.15022,-431.463559,-431.454486,-431.453542,-431.497923,32.953,-1665.853789881,-1676.156860152,-1686.232772165,-1543.563580943 -gdb_128421,C[NH2+]CC1=NNC=C1[O-],3.52569,1.09678,0.86372,1.2007,75.7,-0.1993,0.0277,0.2269,1326.7859,0.150143,-435.274119,-435.265596,-435.264652,-435.307437,31.894,-1707.85359476,-1718.5024224901,-1728.5783345031,-1585.2672015741 -gdb_128422,C[NH2+]CC1=NOC(=N)[N-]1,5.00762,0.9353,0.84979,12.9936,75.73,-0.1589,-0.0019,0.157,1357.6845,0.136875,-451.255041,-451.246704,-451.24576,-451.288907,30.216,-1547.277806714,-1557.1541708651,-1566.6370868731,-1431.412662427 -gdb_128423,CNCC1=NOC(=N)O1,4.76249,0.86626,0.76988,3.2756,69.63,-0.2469,-0.0146,0.2322,1467.3523,0.124086,-471.177808,-471.169245,-471.1683,-471.212226,30.19,-1511.0843426121,-1519.930336985,-1528.819629479,-1402.303147426 -gdb_128424,CNCc1noc(=O)o1,4.81851,0.86392,0.76878,4.8658,64.47,-0.2527,-0.0233,0.2294,1445.1487,0.112231,-491.084945,-491.076601,-491.075657,-491.119197,28.968,-1465.08291284,-1473.17777894,-1481.474702938,-1362.935115293 -gdb_128425,Cc1nc(no1)CNC,4.90898,0.89182,0.82165,1.9299,74.12,-0.2248,-0.017,0.2077,1444.0898,0.147633,-435.26912,-435.259876,-435.258931,-435.304285,32.15,-1704.716677269,-1714.91307101,-1724.988355514,-1583.289293206 -gdb_128426,CNCc1nc(on1)N,4.98208,0.90276,0.82765,3.1769,70.75,-0.2203,0.008,0.2283,1397.536,0.137143,-451.323887,-451.315043,-451.314098,-451.357992,32.017,-1590.479291328,-1600.037508416,-1609.519796915,-1474.764121692 -gdb_128427,C[NH2+]CC1=NOC([O-])=C1,4.13318,0.90827,0.8767,6.7273,72.92,-0.2302,-0.0243,0.2059,1362.8506,0.136621,-455.134156,-455.125639,-455.124695,-455.168038,31.125,-1632.2964910881,-1642.060531128,-1651.543447136,-1516.8015771111 -gdb_128428,C[NH2+]CC1=NOC=C1[O-],3.5605,1.09489,0.86452,3.6389,71.75,-0.2213,-0.0047,0.2166,1308.4052,0.137155,-455.124042,-455.115775,-455.114831,-455.157243,30.624,-1625.949865062,-1635.870782352,-1645.35369836,-1510.027617456 -gdb_128429,CNCc1c(non1)N,3.44722,1.08249,0.86049,5.083,71.76,-0.2369,-0.0242,0.2127,1320.9691,0.137263,-451.278772,-451.270228,-451.269284,-451.312244,31.455,-1562.169222793,-1571.915692581,-1581.3986085891,-1446.05683996 -gdb_128430,C[NH2+]CC1=NON=C1[O-],3.67162,1.10387,0.87389,6.2407,67.7,-0.2585,-0.0333,0.2252,1279.3479,0.125193,-471.15535,-471.147276,-471.146332,-471.188408,29.523,-1496.99174549,-1506.144591764,-1515.034511767,-1387.357138064 -gdb_128431,COC(=N)N1C=CC=N1,4.50384,1.13637,0.92633,1.4625,74.49,-0.2556,-0.0192,0.2364,1228.5174,0.125783,-434.08487,-434.076805,-434.07586,-434.118259,29.107,-1589.440763933,-1598.599885297,-1607.489177791,-1480.269885658 -gdb_128432,COC(=N)N1C=CN=N1,4.56802,1.13343,0.93046,3.2127,70.01,-0.2697,-0.039,0.2307,1207.2463,0.113493,-450.118515,-450.110535,-450.109591,-450.151927,28.279,-1461.949132894,-1470.2724122701,-1478.569336268,-1359.1700612931 -gdb_128433,COC(=N)N1C=NC=N1,4.63147,1.12799,0.92859,1.6767,69.35,-0.2725,-0.0339,0.2386,1206.9869,0.114397,-450.144716,-450.136794,-450.13585,-450.17812,27.867,-1478.390496203,-1486.750171101,-1495.047095099,-1375.60640453 -gdb_128434,COC(=N)N1C=NN=C1,4.59666,1.11509,0.90251,4.6009,68.56,-0.266,-0.0334,0.2325,1220.8171,0.113877,-450.138295,-450.130258,-450.129314,-450.172466,28.251,-1474.361260914,-1482.6487722771,-1490.9456962751,-1372.0584686441 -gdb_128435,COC(=N)N1C=NN=N1,4.66042,1.12543,0.92999,4.4599,65.47,-0.2937,-0.0535,0.2402,1189.2303,0.101416,-466.158091,-466.150196,-466.149252,-466.191597,27.356,-1338.179257734,-1345.666695122,-1353.370623115,-1241.836545946 -gdb_128436,COC(=N)N1N=CC=N1,4.6185,1.16711,0.93717,1.2096,70.92,-0.2645,-0.0405,0.224,1195.2316,0.114382,-450.129053,-450.121207,-450.120262,-450.162193,27.789,-1468.561822736,-1476.9691883181,-1485.2654848071,-1365.6120686871 -gdb_128437,COC(=N)N1N=CN=N1,4.69706,1.16394,0.93832,1.5185,66.32,-0.2878,-0.0621,0.2257,1175.7378,0.102085,-466.165171,-466.157394,-466.15645,-466.198372,26.969,-1342.622021454,-1350.183504904,-1357.887432897,-1246.087919421 -gdb_128438,COC(=N)N1N=NN=N1,4.78713,1.15512,0.93608,3.8768,62.33,-0.3056,-0.0824,0.2232,1160.3369,0.089089,-482.183541,-482.17579,-482.174845,-482.216863,26.452,-1205.54519044,-1212.233808871,-1219.34411335,-1115.464390963 -gdb_128439,COC(=O)c1ccn[nH]1,4.55498,1.0783,0.87671,2.0776,70.84,-0.2589,-0.0411,0.2177,1257.6568,0.114268,-453.999177,-453.991081,-453.990137,-454.032607,28.439,-1547.9385736911,-1556.1896895321,-1564.48661353,-1445.530987418 -gdb_128440,COC(=O)c1ccno1,4.64956,1.08467,0.8844,1.1662,67.2,-0.2777,-0.0626,0.2151,1237.8511,0.100813,-473.843371,-473.835391,-473.834447,-473.876861,27.558,-1462.4398449321,-1469.875199073,-1477.579127066,-1366.807473332 -gdb_128441,COC(=O)c1cnno1,4.8069,1.07064,0.88048,3.0572,63.23,-0.2946,-0.0819,0.2127,1222.1443,0.08827,-489.882335,-489.874383,-489.873439,-489.91586,27.064,-1338.2859342641,-1344.849678404,-1351.960610392,-1249.0528994461 -gdb_128442,COC(=O)c1c[nH]nc1,4.67075,1.03465,0.85155,0.8908,69.63,-0.2583,-0.0191,0.2391,1285.2254,0.114397,-453.999792,-453.991711,-453.990766,-454.033233,28.405,-1548.3244917261,-1556.585020202,-1564.881316691,-1445.923808052 -gdb_128443,COC(=O)c1cnoc1,4.70789,1.02676,0.84742,3.2103,65.43,-0.2804,-0.0443,0.2361,1273.6163,0.100933,-473.846652,-473.838666,-473.837722,-473.880144,27.571,-1464.4987019611,-1471.930291048,-1479.634219041,-1368.867585379 -gdb_128444,COC(=O)c1conn1,4.71922,1.05395,0.86625,1.953,62.66,-0.2917,-0.0594,0.2323,1237.8664,0.087913,-489.885521,-489.877449,-489.876504,-489.919074,27.506,-1340.2851779381,-1346.7736209981,-1353.883925477,-1251.0697133721 -gdb_128445,COC(=O)c1ncno1,4.72702,1.10997,0.90402,1.644,62.21,-0.3003,-0.0786,0.2216,1201.2425,0.089118,-489.89968,-489.891815,-489.890871,-489.933362,26.495,-1349.1700778691,-1355.788415292,-1362.89934728,-1260.0355619641 -gdb_128446,COC(=O)c1cc[nH]n1,4.68045,1.06441,0.87195,2.9535,69.94,-0.2586,-0.0231,0.2355,1267.6006,0.11413,-453.996301,-453.988213,-453.987269,-454.029765,28.518,-1546.1338578071,-1554.38999372,-1562.686917718,-1443.74760684 -gdb_128447,COC(=O)c1nc[nH]n1,4.75918,1.08918,0.8913,4.0609,65.4,-0.2726,-0.0345,0.2382,1230.1038,0.102448,-470.051926,-470.04398,-470.043036,-470.085525,27.337,-1432.434874588,-1439.890936526,-1447.594864519,-1336.510711303 -gdb_128448,COC(=O)c1cn[nH]n1,4.82094,1.05704,0.87171,1.8166,65.56,-0.2819,-0.0405,0.2413,1247.8998,0.102661,-470.036322,-470.028397,-470.027453,-470.069756,27.248,-1422.643224152,-1430.112463779,-1437.816391772,-1326.615521882 -gdb_128449,COC(=O)c1ccon1,4.72903,1.05798,0.86929,1.0155,65.45,-0.2781,-0.0515,0.2266,1254.0119,0.100767,-473.842224,-473.83424,-473.833296,-473.875784,27.625,-1461.720092109,-1469.152936214,-1476.8568642071,-1366.131646139 -gdb_128450,COC(=O)c1ncon1,4.81386,1.08088,0.88763,0.9525,61.01,-0.2924,-0.064,0.2284,1217.8538,0.089108,-489.900119,-489.892252,-489.891307,-489.933891,26.516,-1349.4455543201,-1356.0626367251,-1363.1729412041,-1260.3675142251 -gdb_128451,COC(=O)c1cnon1,4.83218,1.04878,0.86646,2.6021,61.62,-0.303,-0.0761,0.2269,1238.7256,0.088601,-489.865051,-489.857162,-489.856217,-489.898606,26.767,-1327.440068708,-1334.0433459151,-1341.1536503941,-1238.2258591601 -gdb_128452,COC(=O)c1nnon1,4.8596,1.07392,0.88446,3.0525,58.15,-0.309,-0.0949,0.2141,1204.0549,0.075861,-505.902643,-505.894738,-505.893794,-505.936402,26.377,-1202.4252156921,-1208.129272502,-1214.647208485,-1119.716391947 -gdb_128453,COC(=O)n1cccn1,4.65364,1.14612,0.925,0.0627,70.44,-0.2587,-0.0286,0.2301,1209.1719,0.113797,-453.995582,-453.987624,-453.98668,-454.028842,28.009,-1545.6826788361,-1554.020390919,-1562.317314917,-1443.168416033 -gdb_128454,COC(=O)n1ccnn1,4.71991,1.14385,0.92611,2.5693,65.88,-0.2745,-0.05,0.2245,1189.3159,0.101444,-470.027963,-470.020069,-470.019125,-470.061294,27.228,-1417.397876421,-1424.886568827,-1432.59049682,-1321.305540724 -gdb_128455,COC(=O)n1cncn1,4.79901,1.13809,0.92531,2.4025,65.28,-0.2831,-0.0441,0.2391,1188.594,0.102361,-470.054543,-470.046715,-470.045771,-470.087824,26.815,-1434.0770656411,-1441.607173641,-1449.311101634,-1337.953354494 -gdb_128456,COC(=O)n1cnnc1,4.74937,1.11347,0.90718,5.4904,64.39,-0.2686,-0.0431,0.2256,1202.3778,0.101841,-470.046719,-470.038805,-470.037861,-470.080091,27.187,-1429.167435225,-1436.643577451,-1444.3475054441,-1333.100827397 -gdb_128457,COC(=O)n1cnnn1,4.82469,1.13579,0.92475,4.7236,61.29,-0.2996,-0.0649,0.2347,1171.8292,0.089353,-486.066937,-486.059125,-486.058181,-486.100307,26.336,-1293.250240843,-1299.9012087341,-1307.0121407221,-1203.559751964 -gdb_128458,COC(=O)n1nccn1,4.71514,1.16867,0.94212,1.9757,66.86,-0.2854,-0.0479,0.2375,1177.2854,0.101945,-470.030032,-470.022189,-470.021245,-470.06341,26.926,-1418.696192542,-1426.2168879071,-1433.9208159001,-1322.633349768 -gdb_128459,COC(=O)n1ncnn1,4.79332,1.16463,0.94257,1.9117,62.19,-0.2986,-0.07,0.2286,1158.5496,0.089633,-486.06551,-486.05773,-486.056786,-486.098986,26.12,-1292.3547855,-1299.025833679,-1306.1367656671,-1202.730812575 -gdb_128460,COC(=O)n1nnnn1,4.88778,1.15457,0.93952,4.9361,58.19,-0.3217,-0.0899,0.2318,1144.0567,0.076646,-502.083693,-502.07593,-502.074985,-502.117282,25.626,-1155.160610303,-1160.953145882,-1167.470454356,-1071.984919862 -gdb_128461,COC(C)C1=CC=NN1,3.63158,1.08179,0.8723,3.6361,78.21,-0.2298,0.0287,0.2586,1339.6047,0.160108,-419.221374,-419.212297,-419.211353,-419.256138,32.73,-1823.3598038991,-1834.550171896,-1845.219079914,-1695.3034147601 -gdb_128462,COC(C)C1=CC=NO1,3.75755,0.99883,0.9461,3.7734,75.22,-0.2578,-0.0123,0.2455,1317.3429,0.146583,-439.069243,-439.060231,-439.059287,-439.104086,31.895,-1740.1671707151,-1750.509774053,-1760.585686066,-1618.89791892 -gdb_128463,COC(C)C1=CN=NN1,3.82312,1.03311,0.86405,5.7422,74.36,-0.249,0.0025,0.2515,1336.5576,0.147596,-435.25358,-435.244517,-435.243573,-435.288679,31.967,-1694.9651874091,-1705.2751602791,-1715.351072292,-1573.4963877521 -gdb_128464,COC(C)C1=CN=NO1,3.82796,0.9899,0.94517,4.8595,71.61,-0.2723,-0.0385,0.2338,1299.0191,0.13402,-455.110779,-455.101756,-455.100812,-455.145685,31.46,-1617.627213195,-1627.0737336811,-1636.5566496891,-1502.7748684341 -gdb_128465,COC(C)C1=CNN=C1,3.77391,0.95109,0.9026,3.0367,78.07,-0.2363,0.0251,0.2614,1371.7706,0.159701,-419.216492,-419.207266,-419.206321,-419.251947,32.972,-1820.2963049611,-1831.3931741171,-1842.061454626,-1692.6735245411 -gdb_128466,COC(C)C1=CNN=N1,3.84418,1.04525,0.86852,3.4115,74.26,-0.2478,0.003,0.2508,1330.5338,0.147729,-435.257307,-435.248332,-435.247387,-435.291947,31.945,-1697.3039134521,-1707.6691071141,-1717.744391618,-1575.547087164 -gdb_128467,COC(C)C1=CON=C1,3.76839,1.0152,0.84859,3.9851,73.9,-0.2527,-0.0071,0.2456,1356.4974,0.146744,-439.067654,-439.058697,-439.057753,-439.102355,31.842,-1739.1700589141,-1749.547175247,-1759.62308726,-1617.8117008411 -gdb_128468,COC(C)C1=CON=N1,3.82288,1.04108,0.86683,3.9326,70.63,-0.2649,-0.036,0.2289,1317.3163,0.134166,-455.112106,-455.103185,-455.102241,-455.146697,31.389,-1618.4599176381,-1627.970444042,-1637.45336005,-1503.4099075421 -gdb_128469,COC(C)C1=NC=NO1,2.90469,1.24292,1.08723,1.7997,69.85,-0.276,-0.0292,0.2468,1171.2784,0.135211,-455.136708,-455.127871,-455.126927,-455.171551,30.718,-1633.8978940561,-1643.4611312161,-1652.9440472241,-1519.0060162281 -gdb_128470,COC(C)C1=NNC=C1,3.75975,1.05843,0.8611,1.2551,78.17,-0.2362,0.0255,0.2617,1352.0144,0.159705,-419.219973,-419.210814,-419.20987,-419.255014,33.044,-1822.48066379,-1833.6195760491,-1844.2884840671,-1694.598094644 -gdb_128471,COC(C)C1=NNC=N1,2.85849,1.27855,1.0103,3.1434,73.57,-0.2463,0.0035,0.2498,1210.3643,0.148453,-435.282597,-435.273657,-435.272713,-435.31776,31.664,-1713.1736160621,-1723.560772539,-1733.636684552,-1591.7449769811 -gdb_128472,COC(C)C1=NNN=C1,3.80584,1.05612,0.86849,1.4273,73.84,-0.2537,-0.0013,0.2524,1327.4368,0.148344,-435.26191,-435.252928,-435.251983,-435.296875,31.724,-1700.192337379,-1710.5531384781,-1720.628422982,-1578.6394515161 -gdb_128473,COC(C)C1=NOC=C1,3.79722,0.99765,0.9037,2.4087,74.17,-0.2573,-0.0077,0.2496,1333.7702,0.146499,-439.070333,-439.061286,-439.060342,-439.105672,32.005,-1740.851155525,-1751.1717960481,-1761.247708061,-1619.8931481941 -gdb_128474,COC(C)C1=NOC=N1,2.93323,1.28657,0.9624,1.8823,69.87,-0.2608,-0.0293,0.2316,1212.7759,0.135232,-455.133838,-455.125054,-455.12411,-455.168476,30.799,-1632.0969432261,-1641.693438363,-1651.176354371,-1517.076426053 -gdb_128475,COC(C)C1=NON=C1,3.78535,1.05947,0.86116,4.2313,70.24,-0.2738,-0.0422,0.2317,1314.8466,0.13451,-455.094961,-455.086093,-455.085149,-455.129953,31.055,-1607.7012758331,-1617.2450602141,-1626.7279762221,-1492.9028968461 -gdb_128476,COC(C)C1=NON=N1,2.89952,1.28214,0.98598,2.3348,66.67,-0.2775,-0.0751,0.2024,1187.2108,0.122136,-471.137436,-471.128647,-471.127703,-471.172243,30.441,-1485.750549264,-1494.4547266031,-1503.3446466061,-1377.2134550791 -gdb_128477,Cc1c(n[nH]c1OC)C,2.93935,1.27547,0.95074,2.4253,79.01,-0.2194,0.0372,0.2567,1271.1182,0.15841,-419.229122,-419.219183,-419.218239,-419.264586,34.764,-1828.2217436311,-1838.87119887,-1849.540106888,-1700.6046107921 -gdb_128478,Cc1c(noc1OC)C,3.14546,1.25998,0.91505,2.1467,76.63,-0.2155,0.0186,0.2341,1281.8457,0.145712,-439.090096,-439.080409,-439.079465,-439.12515,33.619,-1753.2526158921,-1763.171650655,-1773.247562668,-1632.1157684961 -gdb_128479,Cc1c(n[nH]c1OC)N,2.9633,1.28837,0.95819,1.5661,75.65,-0.1968,0.0423,0.2391,1235.8091,0.147646,-435.277986,-435.268214,-435.26727,-435.313012,34.601,-1710.2801720631,-1720.145241052,-1730.221153065,-1588.765564249 -gdb_128480,Cc1c(noc1OC)N,3.16962,1.27862,0.9228,2.1229,73.15,-0.2118,0.0307,0.2425,1243.3042,0.13524,-455.140073,-455.130702,-455.129758,-455.174525,33.226,-1636.009461841,-1645.237609195,-1654.720525203,-1520.8722279941 -gdb_128481,Cc1c([nH]nc1O)OC,2.97817,1.30873,0.9579,2.1813,71.49,-0.2132,0.0382,0.2514,1207.1287,0.135412,-455.158691,-455.149212,-455.148268,-455.193713,33.372,-1647.6924244031,-1656.852800785,-1666.335716793,-1532.9128706861 -gdb_128482,Cc1c(noc1OC)O,3.17864,1.2828,0.92455,1.511,69.14,-0.2195,0.0238,0.2432,1219.9027,0.122903,-475.019249,-475.010096,-475.009152,-475.054041,31.867,-1572.4622529201,-1580.9386444921,-1589.828564495,-1464.2759362661 -gdb_128483,Cc1cnn(c1OC)C,2.02958,1.83362,1.02356,2.7509,79.53,-0.216,0.0324,0.2484,1190.4405,0.158687,-419.221118,-419.211206,-419.210262,-419.25705,33.976,-1823.1991615951,-1833.865559577,-1844.534467595,-1695.875702968 -gdb_128484,Cc1c(cnn1C)OC,3.21799,1.24421,0.91276,1.4138,80.67,-0.1975,0.0288,0.2263,1292.7808,0.158766,-419.221129,-419.211374,-419.210429,-419.256371,33.942,-1823.2060641941,-1833.970981089,-1844.639261598,-1695.449624357 -gdb_128485,Cc1c(nnn1C)OC,3.2688,1.27027,0.93084,3.3332,76.85,-0.2105,0.007,0.2176,1260.6993,0.146985,-435.26663,-435.257085,-435.256141,-435.301421,32.938,-1703.1541798591,-1713.161693391,-1723.237605404,-1581.4921074301 -gdb_128486,Cc1c(n(nn1)C)OC,2.16931,1.77733,1.00106,4.7344,75.72,-0.2196,0.0173,0.2368,1180.9994,0.146816,-435.259873,-435.250211,-435.249267,-435.295328,33.05,-1698.9141015461,-1708.848196525,-1718.924108538,-1577.668695093 -gdb_128487,Cc1c(c(n[nH]1)C)OC,1.95368,1.8033,0.99786,2.2155,79.39,-0.2173,0.0288,0.2462,1216.1833,0.158412,-419.227791,-419.217831,-419.216887,-419.263119,34.789,-1827.3865291521,-1838.022806702,-1848.69171472,-1699.684055089 -gdb_128488,Cc1c(c(n[nH]1)N)OC,2.01242,1.80595,1.00988,1.3162,75.87,-0.1973,0.0352,0.2324,1180.414,0.147854,-435.276964,-435.267275,-435.266331,-435.311494,34.559,-1709.6388578651,-1719.556010101,-1729.631922114,-1587.813005587 -gdb_128489,Cc1c(c(n[nH]1)O)OC,2.09526,1.76742,1.00129,1.8903,72.17,-0.206,0.0301,0.2362,1165.3375,0.135359,-455.155717,-455.146243,-455.145299,-455.19023,33.514,-1645.826212637,-1654.9897265641,-1664.4726425721,-1530.727256839 -gdb_128490,Cc1c(c(on1)C)OC,1.97016,1.79642,0.99992,3.1247,75.79,-0.2354,-0.0004,0.235,1200.8662,0.14539,-439.081472,-439.071785,-439.070841,-439.116519,33.644,-1747.8409782761,-1757.760013039,-1767.835925052,-1626.699738317 -gdb_128491,Cc1c(c(no1)N)OC,2.03496,1.80023,1.01421,2.9276,72.31,-0.2299,0.0092,0.2391,1163.1559,0.135071,-455.131879,-455.122601,-455.121657,-455.166015,33.177,-1630.8676530951,-1640.154158786,-1649.6370747941,-1515.5321264041 -gdb_128492,Cc1c(c(no1)O)OC,2.13057,1.75256,1.00451,2.0157,68.79,-0.2308,0.0027,0.2335,1149.3617,0.122655,-475.009111,-475.000069,-474.999125,-475.043288,31.941,-1566.1005666781,-1574.646611749,-1583.536531752,-1457.528331989 -gdb_128493,COc1c(cn[nH]1)C#C,2.34562,1.54763,0.93804,3.7081,77.92,-0.2079,0.0205,0.2284,1189.0375,0.112543,-416.782488,-416.773988,-416.773043,-416.815912,30.949,-1548.640128753,-1556.638358467,-1564.934654956,-1446.4848010981 -gdb_128494,COc1c(cn[nH]1)C#N,2.35011,1.55713,0.94226,6.4428,71.71,-0.2396,-0.0012,0.2384,1161.425,0.102641,-432.889725,-432.881703,-432.880759,-432.922864,28.491,-1467.328140042,-1474.7371388051,-1482.441066798,-1371.3713462891 -gdb_128495,COc1c(cno1)C#C,2.45537,1.52114,0.9449,2.147,74.69,-0.2214,-0.0055,0.2159,1169.7613,0.099543,-436.64038,-436.632077,-436.631132,-436.673696,29.773,-1471.737018276,-1478.9703145191,-1486.673615003,-1376.251483782 -gdb_128496,COc1c(cno1)C#N,2.4556,1.53144,0.94891,3.9648,68.65,-0.2547,-0.0264,0.2283,1142.3767,0.089483,-452.745593,-452.737717,-452.736773,-452.778675,27.457,-1389.154951349,-1395.767013682,-1402.87794567,-1299.8999537161 -gdb_128497,COc1c(cn[nH]1)C=O,2.70813,1.33419,0.89901,6.5129,71.92,-0.2369,-0.0276,0.2093,1220.6997,0.11321,-453.963681,-453.955378,-453.954434,-453.997135,29.289,-1525.6645142271,-1533.7857357051,-1542.082659703,-1423.27198817 -gdb_128498,COc1c(cno1)C=O,2.83445,1.31999,0.90578,4.3818,68.74,-0.2524,-0.0415,0.2109,1200.8455,0.10007,-473.821572,-473.813412,-473.812468,-473.854989,28.26,-1448.7607762411,-1456.083178762,-1463.787106755,-1353.082596484 -gdb_128499,COC1=C(C=O)N=NO1,2.8234,1.18095,0.83706,2.8581,68.51,-0.2657,-0.0842,0.1815,1271.725,0.086194,-489.900927,-489.891703,-489.890759,-489.93592,30.151,-1349.9525815921,-1355.7181342841,-1362.8290662721,-1261.6407299861 -gdb_128500,COC1=C(C[NH3+])N=N[N-]1,2.86681,1.23496,0.88895,4.1542,72.38,-0.2136,0.0058,0.2193,1287.6974,0.137758,-451.307457,-451.298595,-451.29765,-451.341726,31.366,-1580.1693184581,-1589.7162403841,-1599.198528883,-1464.557060298 -gdb_128501,COc1c(nno1)CN,2.51878,1.32105,0.91858,3.601,69.5,-0.2305,-0.0261,0.2045,1251.0951,0.123361,-471.16473,-471.155549,-471.154605,-471.199719,31.7,-1502.8777799101,-1511.335973721,-1520.225893724,-1394.454892363 -gdb_128502,COc1cnoc1CN,2.3983,1.3377,0.91166,3.2243,72.69,-0.222,-0.0135,0.2085,1273.0873,0.136283,-455.112855,-455.10386,-455.102916,-455.147757,31.648,-1618.9299218791,-1628.394012617,-1637.876928625,-1504.075067082 -gdb_128503,COc1c(onn1)CN,2.0843,1.64613,0.95952,2.7353,68.75,-0.2336,-0.0372,0.1964,1191.1935,0.123919,-471.159888,-471.150936,-471.149992,-471.194936,31.006,-1499.8393813321,-1508.4412747041,-1517.3311947071,-1391.4535168161 -gdb_128504,COc1c(cn[nH]1)CO,2.23909,1.42348,0.92765,3.4383,72.44,-0.2119,0.0397,0.2516,1249.4293,0.136293,-455.138241,-455.129046,-455.128102,-455.173472,32.168,-1634.8598653531,-1644.1984542911,-1653.6813702991,-1520.211461017 -gdb_128505,COc1c(cno1)CO,2.49959,1.32468,0.91383,3.2897,69.28,-0.2263,0.0086,0.2349,1248.2931,0.123367,-474.997642,-474.988663,-474.987719,-475.032791,30.965,-1558.9036659571,-1567.489244095,-1576.379164098,-1450.941370016 -gdb_128506,COc1c(nno1)CO,2.366,1.39761,0.9368,2.8725,66.16,-0.2426,-0.0291,0.2136,1211.653,0.110489,-491.043208,-491.034124,-491.03318,-491.078129,30.994,-1438.8925697071,-1446.5230791471,-1454.8200031451,-1337.1645756811 -gdb_128507,COc1cn[nH]c1CO,2.72621,1.2497,0.87402,2.7482,72.28,-0.2022,0.0252,0.2273,1290.7352,0.136577,-455.139651,-455.1306,-455.129655,-455.174351,31.916,-1635.7446530431,-1645.173603277,-1654.655891776,-1520.7630414281 -gdb_128508,COc1c([nH]nn1)CO,2.95207,1.22771,0.88272,4.2502,68.74,-0.2156,0.0046,0.2201,1266.0746,0.124574,-471.1836,-471.174675,-471.173731,-471.218245,30.87,-1514.7188747401,-1523.337710855,-1532.227630858,-1406.0801240971 -gdb_128509,COc1cnoc1CO,2.17371,1.69548,1.00994,2.5249,67.21,-0.2492,-0.0156,0.2336,1135.1596,0.123397,-474.989099,-474.980348,-474.979403,-475.023429,30.775,-1553.5428565701,-1562.27150676,-1571.160799254,-1445.066630758 -gdb_128510,COc1c(onn1)CO,2.04348,1.74567,0.96758,2.8246,64.97,-0.2412,-0.042,0.1991,1155.8604,0.111033,-491.03665,-491.027843,-491.026898,-491.071386,30.259,-1434.7773656851,-1442.581695118,-1450.8779916071,-1332.933282494 -gdb_128511,Cc1c(c([nH]n1)OC)N,3.00181,1.31867,0.94421,2.0421,75.46,-0.2062,0.0439,0.2501,1239.0407,0.147886,-435.272457,-435.262713,-435.261769,-435.307644,34.389,-1706.810674802,-1716.693314043,-1726.769226056,-1585.397095937 -gdb_128512,Cc1c(c(on1)OC)N,3.23135,1.26016,0.92031,2.8719,73.25,-0.2013,0.018,0.2193,1254.5679,0.134806,-455.130621,-455.121036,-455.120092,-455.165505,33.362,-1630.0782467731,-1639.1721072011,-1648.6550232091,-1515.212096814 -gdb_128513,COc1c(c(n[nH]1)N)N,3.05708,1.28668,0.96275,2.0491,72.5,-0.1847,0.0412,0.2259,1210.9062,0.136818,-451.320474,-451.310771,-451.309827,-451.355723,34.26,-1588.337603111,-1597.356789968,-1606.839705976,-1473.3403037711 -gdb_128514,COc1c(c(no1)N)N,3.26036,1.27814,0.92855,2.8399,69.4,-0.2087,0.03,0.2387,1215.4586,0.124543,-471.18217,-471.173041,-471.172097,-471.216145,32.832,-1513.82153687,-1522.3123611491,-1531.2022811521,-1404.762355197 -gdb_128515,COc1c(c(n[nH]1)O)N,3.06587,1.3478,0.94643,1.2596,67.47,-0.2047,0.0501,0.2548,1179.3507,0.124812,-471.20239,-471.193045,-471.192101,-471.237777,33.031,-1526.50976885,-1534.865051185,-1543.754971188,-1418.336629885 -gdb_128516,COc1c(c(no1)O)N,3.2787,1.28262,0.92882,2.0869,65.96,-0.1933,0.0246,0.2179,1192.9089,0.111793,-491.057902,-491.048751,-491.047807,-491.092835,31.815,-1448.1131869531,-1455.70165329,-1463.998577288,-1346.392723035 -gdb_128517,Cn1c(c(cn1)N)OC,2.15096,1.78371,1.01957,2.0221,76.16,-0.1985,0.0362,0.2347,1165.1363,0.148049,-435.264278,-435.254576,-435.253632,-435.299662,33.641,-1701.678278691,-1711.58727331,-1721.663185323,-1580.3883190991 -gdb_128518,Cn1c(c(cn1)OC)N,3.31285,1.24684,0.9195,2.1056,77,-0.1898,0.0341,0.2239,1264.5799,0.148094,-435.265905,-435.256351,-435.255406,-435.300673,33.59,-1702.699235834,-1712.701101785,-1722.776386289,-1581.022730698 -gdb_128519,Cn1c(c(nn1)OC)N,3.37088,1.27186,0.93753,3.5604,73.2,-0.2017,0.0121,0.2138,1232.4452,0.136162,-451.310269,-451.300839,-451.299894,-451.34488,32.649,-1581.933873766,-1591.12437058,-1600.606659079,-1466.5362236841 -gdb_128520,Cn1c(c(nn1)N)OC,2.14931,1.82043,1.02506,3.629,72.37,-0.2091,0.0147,0.2238,1143.2187,0.136183,-451.306824,-451.297392,-451.296448,-451.341647,32.598,-1579.772105261,-1588.961347057,-1598.444263065,-1464.507487087 -gdb_128521,Cc1c(c([nH]n1)N)OC,1.96777,1.8272,1.00284,2.3356,75.83,-0.1975,0.0396,0.2371,1185.2138,0.147715,-435.272731,-435.263027,-435.262082,-435.307362,34.518,-1706.982612268,-1716.890351869,-1726.965636373,-1585.2201383991 -gdb_128522,COc1c([nH]nc1N)N,2.02722,1.82894,1.01471,1.9955,72.27,-0.1935,0.0457,0.2392,1149.7734,0.137114,-451.322119,-451.312632,-451.311688,-451.356161,34.283,-1589.369855416,-1598.524584217,-1608.0075002251,-1473.615152713 -gdb_128523,COc1c([nH]nc1O)N,2.09001,1.80237,1.00838,1.8091,68.51,-0.198,0.0399,0.2379,1133.522,0.124636,-471.201178,-471.191932,-471.190987,-471.235114,33.19,-1525.749227942,-1534.166633668,-1543.055926162,-1416.665573418 -gdb_128524,Cc1c(c(on1)N)OC,1.9462,1.85617,1.00857,3.2289,72.49,-0.2066,0.0168,0.2234,1168.1832,0.134633,-455.130438,-455.120996,-455.120052,-455.164977,33.474,-1629.9634126261,-1639.147006841,-1648.6299228491,-1514.8807720621 -gdb_128525,COc1c(noc1N)N,2.02024,1.84881,1.02221,3.2022,68.91,-0.2037,0.0286,0.2323,1131.1676,0.124286,-471.180807,-471.171742,-471.170798,-471.21455,33.021,-1512.9662421031,-1521.497226958,-1530.3871469611,-1403.761478342 -gdb_128526,COc1c(onc1O)N,2.09871,1.80593,1.01548,2.1053,65.33,-0.2069,0.0221,0.229,1115.8893,0.111941,-491.058006,-491.049227,-491.048282,-491.091612,31.743,-1448.178447889,-1456.000347574,-1464.296644063,-1345.625279528 -gdb_128527,COc1c(nn[nH]1)C#C,2.41481,1.54552,0.94813,5.9041,74.56,-0.2208,0.0014,0.2222,1164.6163,0.100268,-432.814622,-432.806329,-432.805384,-432.847946,29.876,-1420.200331615,-1427.439275439,-1435.142575923,-1324.3596270271 -gdb_128528,COC1=C(N=NO1)C#C,2.30175,1.38236,0.86839,2.1085,75.24,-0.2293,-0.0752,0.1541,1240.0612,0.085537,-452.713448,-452.704031,-452.703087,-452.748428,31.708,-1368.983674544,-1374.628745508,-1381.7396774961,-1280.9196889931 -gdb_128529,COC1=C(N=NO1)C#N,2.32599,1.38489,0.87284,2.3076,69.14,-0.2673,-0.1003,0.1669,1213.7307,0.075387,-468.815843,-468.806827,-468.805882,-468.85068,29.453,-1284.633287255,-1289.640809075,-1296.1581175491,-1202.8569418841 -gdb_128530,COc1cn[nH]c1C#C,2.33624,1.53799,0.93296,0.8068,79.8,-0.2097,-0.015,0.1946,1194.236,0.112782,-416.780813,-416.772429,-416.771485,-416.814046,30.669,-1547.589051178,-1555.660071936,-1563.956995934,-1445.313869304 -gdb_128531,COc1cn[nH]c1C#N,2.34823,1.5425,0.93654,3.6923,73.32,-0.238,-0.0386,0.1994,1167.8319,0.102686,-432.884426,-432.876452,-432.875507,-432.917466,28.398,-1464.002969851,-1471.442089046,-1479.14538953,-1367.9840527071 -gdb_128532,COc1cn[nH]c1C=O,2.78331,1.32064,0.90081,3.5104,73.59,-0.2342,-0.0569,0.1773,1220.1116,0.113543,-453.963988,-453.955829,-453.954885,-453.997239,28.948,-1525.85715949,-1534.068742264,-1542.365666262,-1423.337249106 -gdb_128533,COc1c([nH]nn1)C#C,2.50668,1.50357,0.94544,2.1999,76.26,-0.2224,-0.0322,0.1901,1167.8969,0.100808,-432.823965,-432.81575,-432.814805,-432.857121,29.563,-1426.063148202,-1433.351037728,-1441.054338212,-1330.1170221021 -gdb_128534,Cc1c(c([nH]n1)OC)O,3.08038,1.26771,0.95763,3.2305,72.21,-0.2046,0.0315,0.2361,1230.4478,0.134864,-455.147879,-455.138206,-455.137262,-455.183233,33.721,-1640.9077970951,-1649.946436731,-1659.429352739,-1526.336576366 -gdb_128535,COc1c(c(n[nH]1)N)O,3.07648,1.35556,0.95428,1.5874,68.21,-0.1992,0.0492,0.2484,1178.5216,0.124194,-471.198023,-471.188435,-471.187491,-471.233285,33.506,-1523.7694370471,-1531.9722346951,-1540.8621546981,-1415.5178594571 -gdb_128536,COc1c(c(n[nH]1)O)O,3.10687,1.35475,0.95915,1.0948,64.23,-0.1961,0.0434,0.2395,1154.4759,0.111559,-491.07755,-491.068078,-491.067133,-491.11244,32.778,-1460.4424837851,-1467.8295197331,-1476.1258162221,-1358.69503698 -gdb_128537,Cn1c(c(cn1)O)OC,1.97407,1.92701,1.03943,3.6409,71.97,-0.2044,0.0267,0.2311,1134.8835,0.135206,-455.139452,-455.129949,-455.129004,-455.174793,32.799,-1635.6197787521,-1644.765094918,-1654.2473834171,-1521.0404004061 -gdb_128538,Cn1c(c(cn1)OC)O,3.39038,1.24495,0.92123,1.878,72.77,-0.1906,0.0393,0.2298,1245.8883,0.135317,-455.143255,-455.133717,-455.132773,-455.179275,32.803,-1638.0061954791,-1647.12954883,-1656.612464838,-1523.852895744 -gdb_128539,Cn1c(c(nn1)OC)O,3.44926,1.26915,0.93877,3.0262,69.22,-0.2027,0.0141,0.2167,1213.9993,0.123487,-471.186221,-471.176948,-471.176004,-471.2209,31.847,-1516.363575829,-1524.764038812,-1533.653958815,-1407.746160492 -gdb_128540,Cn1c(c(nn1)O)OC,2.24687,1.79686,1.01557,3.3913,68.64,-0.2053,0.0116,0.2169,1124.7974,0.123565,-471.185999,-471.176751,-471.175807,-471.22127,31.76,-1516.224268831,-1524.640419539,-1533.530339542,-1407.9783388221 -gdb_128541,Cc1c(c([nH]n1)O)OC,1.97689,1.83049,1.00357,2.2323,71.35,-0.2061,0.0413,0.2474,1164.8065,0.135255,-455.150527,-455.141108,-455.140163,-455.184979,33.433,-1642.5694409271,-1651.767467849,-1661.249756348,-1527.4322070801 -gdb_128542,COc1c(n[nH]c1O)N,2.03039,1.83808,1.01765,1.5959,67.74,-0.2011,0.0514,0.2525,1128.155,0.124699,-471.199968,-471.190788,-471.189844,-471.233727,33.181,-1524.9899420521,-1533.448763372,-1542.3386833751,-1415.795218435 -gdb_128543,COc1c([nH]nc1O)O,2.09093,1.81419,1.01132,1.3996,63.97,-0.2058,0.0465,0.2523,1111.505,0.112226,-491.079041,-491.070099,-491.069155,-491.1127,32.099,-1461.3780997041,-1469.0977154221,-1477.3946394201,-1358.8581893201 -gdb_128544,COc1cn[nH]c1OC,1.98565,1.82994,0.99787,2.823,71.16,-0.205,0.0353,0.2403,1165.6204,0.135733,-455.129043,-455.119758,-455.118814,-455.164697,32.018,-1629.0880375711,-1638.370150699,-1647.853066707,-1514.705069542 -gdb_128545,COc1cnoc1OC,2.87468,1.29846,0.90474,1.7505,70.04,-0.2016,0.0052,0.2068,1255.9379,0.122874,-474.982718,-474.973759,-474.972815,-475.017709,30.806,-1549.5387216411,-1558.136849959,-1567.026769962,-1441.477279278 -gdb_128546,COc1c(onn1)OC,3.04323,1.28796,0.91546,2.723,67.17,-0.2124,-0.0246,0.1878,1230.803,0.11024,-491.029902,-491.020921,-491.019977,-491.064832,30.449,-1430.5429349531,-1438.23807782,-1446.535001818,-1328.8205885081 -gdb_128547,COc1cnoc1C#C,2.36794,1.53876,0.93827,3.5201,76.92,-0.2246,-0.0418,0.1829,1176.1188,0.099505,-436.627537,-436.619326,-436.618381,-436.660821,29.554,-1463.6779201891,-1470.9689472601,-1478.672247744,-1368.172305407 -gdb_128548,COc1cnoc1C#N,2.37754,1.54368,0.94162,5.8118,70.18,-0.2562,-0.0666,0.1896,1150.5424,0.089294,-452.728133,-452.72031,-452.719366,-452.76119,27.391,-1378.1986442091,-1384.843964519,-1391.954896507,-1288.927958851 -gdb_128549,COc1cnoc1C=O,2.74746,1.33786,0.90495,6.2139,70.15,-0.2528,-0.0757,0.1771,1203.3654,0.099927,-473.804503,-473.796404,-473.79546,-473.837892,28.165,-1438.0498251201,-1445.41050569,-1453.114433683,-1342.3540751111 -gdb_128550,COc1c(onn1)C#C,2.53989,1.50624,0.95121,3.0628,73.69,-0.2366,-0.0634,0.1732,1149.5548,0.08733,-452.674579,-452.666473,-452.665529,-452.707813,28.733,-1344.593027223,-1351.060762486,-1358.1716944741,-1255.4334109581 -gdb_128551,COc1c(onn1)C#N,2.54853,1.51046,0.95413,3.9239,67.05,-0.2689,-0.0892,0.1797,1124.436,0.076973,-468.773203,-468.765452,-468.764508,-468.806238,26.681,-1257.8763034951,-1263.6776242,-1270.195560183,-1174.9691869061 -gdb_128552,COc1c(onn1)C=O,2.94587,1.31741,0.9156,4.7112,66.7,-0.2656,-0.094,0.1716,1178.1862,0.087596,-489.850391,-489.84233,-489.841386,-489.883844,27.46,-1318.2407867681,-1324.736132427,-1331.847064415,-1228.962571302 -gdb_128553,COc1cnn2c1CC2,3.94988,1.2395,0.96075,1.8144,77.44,-0.2022,0.0322,0.2345,1208.4032,0.137797,-417.972119,-417.964195,-417.963251,-418.0053,28.873,-1667.2926680181,-1677.4294484041,-1686.912364412,-1551.613893904 -gdb_128554,COc1c2n(nn1)CC2,4.19886,1.24764,0.9798,3.6788,73.77,-0.2161,0.0094,0.2255,1177.0452,0.125819,-434.014586,-434.006837,-434.005893,-434.047347,27.978,-1545.3369213771,-1554.6943355851,-1563.584255588,-1435.77196745 -gdb_128555,COC1=CC(=N)C=NN1,3.85187,1.17617,0.9063,5.5337,79.78,-0.1974,-0.028,0.1694,1237.8115,0.125565,-434.058982,-434.05065,-434.049706,-434.093013,30.348,-1573.1958109411,-1582.1873874021,-1591.077307405,-1464.427793444 -gdb_128556,COC1=CC(=N)C=NO1,3.963,1.19477,0.92338,2.7557,76.35,-0.2213,-0.0519,0.1694,1206.5149,0.112422,-453.913232,-453.90517,-453.904226,-453.946453,29.164,-1494.0073126861,-1502.2797638331,-1510.576687831,-1391.4685770321 -gdb_128557,COC1=CC(=N)N=NN1,4.02228,1.17661,0.91574,6.6947,76.09,-0.2113,-0.0533,0.158,1211.2121,0.112735,-450.085471,-450.077099,-450.076155,-450.11971,29.827,-1441.213725498,-1449.291021346,-1457.587945344,-1338.95360384 -gdb_128558,COC1=CC(=N)N=NO1,1.87215,1.02283,0.69655,1.9927,67.9,-0.2512,-0.0247,0.2265,1534.3188,0.094068,-470.060025,-470.048345,-470.047401,-470.102123,34.828,-1437.517069979,-1442.630013311,-1450.333941304,-1346.9261056851 -gdb_128559,COC1=CC(=N)NN=C1,3.0491,1.30806,0.92073,1.8486,77.82,-0.2057,-0.0411,0.1647,1215.3026,0.126233,-434.071283,-434.063403,-434.062459,-434.103757,29.793,-1580.91479915,-1590.1900096791,-1599.079929682,-1471.1697501401 -gdb_128560,COC1=CC(=N)NN=N1,4.04315,1.18871,0.92398,1.8268,76,-0.2206,-0.0693,0.1513,1205.2568,0.11354,-450.099501,-450.091564,-450.09062,-450.132299,29.092,-1450.017676768,-1458.367939031,-1466.664863029,-1346.8533146411 -gdb_128561,COC1=CC(=N)ON=C1,3.13519,1.29481,0.92175,4.1769,73.96,-0.23,-0.0622,0.1677,1199.6243,0.112577,-453.919705,-453.911854,-453.910909,-453.952318,29.106,-1498.0691784431,-1506.474033989,-1514.770330478,-1395.1489173171 -gdb_128562,COC1=CC(=N)ON=N1,4.09396,1.18624,0.92513,3.2059,72.69,-0.2405,-0.0942,0.1463,1189.9362,0.099433,-469.952215,-469.944132,-469.943188,-469.985421,28.915,-1369.8653246891,-1377.235417894,-1384.939345887,-1273.694550367 -gdb_128563,COc1cc(n[nH]1)C#C,6.95403,0.88207,0.78673,3.782,78.83,-0.2196,0.0004,0.22,1387.8209,0.112366,-416.780407,-416.771946,-416.771002,-416.81373,30.916,-1547.3342825241,-1555.356985089,-1563.653909087,-1445.11557646 -gdb_128564,COc1cc(n[nH]1)C#N,6.96377,0.88285,0.78749,7.6926,72.45,-0.2421,-0.0238,0.2183,1357.3724,0.102249,-432.885839,-432.877805,-432.876861,-432.918923,28.633,-1464.889640068,-1472.291108723,-1479.995036716,-1368.89833332 -gdb_128565,COc1cc(no1)C#C,7.26602,0.89393,0.80004,2.4057,75.12,-0.236,-0.027,0.209,1355.9728,0.09945,-436.637334,-436.629057,-436.628113,-436.670593,29.68,-1469.8256258621,-1477.0752373391,-1484.779165332,-1374.304323355 -gdb_128566,COc1cc(no1)C#N,7.26829,0.89477,0.80075,5.9124,69.02,-0.2577,-0.0528,0.2049,1326.1717,0.089093,-452.739295,-452.73138,-452.730436,-452.772348,27.62,-1385.2028996671,-1391.790489149,-1398.901421137,-1295.929704273 -gdb_128567,COc1cc(=O)cno1,3.97394,1.19306,0.92296,4.3669,70.03,-0.244,-0.0602,0.1839,1184.5689,0.100066,-473.811067,-473.803174,-473.802229,-473.843995,28.296,-1442.1687941961,-1449.6587416201,-1457.3620421041,-1346.183762538 -gdb_128568,COC1=CC(=O)N=NO1,1.76326,0.99671,0.65133,2.5261,61.74,-0.2607,-0.0539,0.2069,1587.6304,0.082378,-489.960319,-489.948747,-489.947802,-490.00376,33.568,-1387.2215961201,-1391.5137576801,-1398.6240621591,-1304.210940546 -gdb_128569,COc1cc(=O)[nH]nc1,3.09655,1.30148,0.92173,3.5352,71.96,-0.235,-0.0494,0.1856,1193.4796,0.114378,-453.979423,-453.971792,-453.970847,-454.01173,28.47,-1535.5427609051,-1544.085668431,-1552.38196492,-1432.430482025 -gdb_128570,COC1=CC(=O)NN=N1,4.10263,1.18648,0.9257,2.7441,69.8,-0.2495,-0.077,0.1725,1180.9332,0.101673,-470.007587,-469.999902,-469.998958,-470.040152,27.803,-1404.6117530371,-1412.2315948241,-1419.9355228171,-1308.038745446 -gdb_128571,COc1cc(=O)onc1,3.15051,1.29516,0.92325,6.1475,68.1,-0.2607,-0.0725,0.1883,1178.2692,0.100514,-473.82243,-473.814771,-473.813827,-473.854883,28.049,-1449.2991789631,-1456.935963493,-1464.639891486,-1353.01608053 -gdb_128572,COC1=CC(=O)ON=N1,4.12702,1.18719,0.92739,5.0851,66.45,-0.27,-0.1029,0.1671,1166.0507,0.087483,-489.854555,-489.846715,-489.84577,-489.887446,27.775,-1320.8537342441,-1327.4877593921,-1334.5980638711,-1231.22285872 -gdb_128573,Cc1cc(n(n1)C)OC,2.58356,1.34349,0.89892,2.7563,80.57,-0.208,0.0441,0.2521,1314.5908,0.158695,-419.228473,-419.218652,-419.217708,-419.26392,34.138,-1827.8144902901,-1838.5379915911,-1849.206899609,-1700.1866897981 -gdb_128574,COc1cc(n[nH]1)C=O,6.83265,0.85995,0.76758,6.2486,72.25,-0.2321,-0.0438,0.1883,1404.0073,0.112814,-453.956805,-453.948494,-453.94755,-453.990348,29.361,-1521.349762343,-1529.4659637491,-1537.762887747,-1419.013084587 -gdb_128575,COc1cc(no1)C=O,6.96943,0.87479,0.78109,5.0527,68.15,-0.2462,-0.0688,0.1774,1371.4883,0.099469,-473.810615,-473.802326,-473.801382,-473.844334,28.505,-1441.8851601281,-1449.1266139881,-1456.830541981,-1346.3964880891 -gdb_128576,COc1cc(n[nH]1)CO,5.09028,0.87476,0.7673,2.2931,72.74,-0.2105,0.0377,0.2482,1458.6237,0.136017,-455.140989,-455.131808,-455.130864,-455.175783,32.401,-1636.5842600851,-1645.9316341491,-1655.414550157,-1521.6616343161 -gdb_128577,COc1cc(no1)CO,5.31735,0.88463,0.77922,1.3425,69.43,-0.2255,0.0088,0.2343,1427.0759,0.123172,-475.000678,-474.991731,-474.990787,-475.03526,31.154,-1560.8087832811,-1569.414441707,-1578.30436171,-1452.4906897371 -gdb_128578,Cn1c(cc(n1)N)OC,2.5961,1.36318,0.90526,2.5982,77.15,-0.1882,0.0521,0.2403,1274.9264,0.148094,-435.277028,-435.267454,-435.26651,-435.312425,33.815,-1709.679018441,-1719.668334212,-1729.744246225,-1588.397216466 -gdb_128579,Cn1c(cc(n1)O)OC,2.61268,1.36557,0.90714,2.427,72.63,-0.2028,0.0463,0.2491,1248.9556,0.13587,-455.157678,-455.148466,-455.147522,-455.192518,32.517,-1647.0567577861,-1656.3846790711,-1665.867595079,-1532.162997431 -gdb_128580,COc1cc(n[nH]1)OC,6.4252,0.87528,0.77796,3.0754,72.74,-0.2089,0.0508,0.2597,1444.1932,0.135675,-455.142322,-455.133064,-455.13212,-455.17686,32.324,-1637.4207295821,-1646.7197854531,-1656.202701461,-1522.337461509 -gdb_128581,COc1cc(on1)OC,6.49631,0.89328,0.79317,1.0636,69.66,-0.2267,0.0232,0.2499,1408.9799,0.123261,-475.00256,-474.99377,-474.992825,-475.036616,30.725,-1561.9897552191,-1570.693932558,-1579.583225052,-1453.341591941 -gdb_128582,COc1ccnn1C=O,2.6872,1.45158,0.94818,6.1299,71.43,-0.2384,-0.0374,0.201,1170.6672,0.113098,-453.966383,-453.958307,-453.957363,-453.999503,28.687,-1527.3600435451,-1535.6237095661,-1543.920633564,-1424.7579294821 -gdb_128583,COC1=CC=NNC1=N,2.75662,1.53987,0.99424,2.4211,78.33,-0.2011,-0.0347,0.1665,1139.9155,0.126397,-434.067671,-434.059834,-434.05889,-434.100089,29.616,-1578.6482366421,-1587.9504300581,-1596.840350061,-1468.8680471281 -gdb_128584,COc1ccn[nH]c1=O,2.77686,1.54107,0.99737,4.0583,72.67,-0.2243,-0.0441,0.1802,1120.9251,0.11456,-453.975162,-453.967553,-453.966609,-454.00742,28.323,-1532.8689450561,-1541.42565778,-1549.722581778,-1429.7259182351 -gdb_128585,COC1=CC=NOC1=N,2.81605,1.52796,0.99682,4.5545,74.35,-0.2288,-0.057,0.1718,1123.875,0.112675,-453.916611,-453.908766,-453.907822,-453.949241,28.971,-1496.127665597,-1504.5362861971,-1512.8332101951,-1393.218072124 -gdb_128586,COc1ccnoc1=O,2.8384,1.53288,1.00172,6.4164,68.78,-0.2513,-0.0689,0.1824,1104.22,0.100583,-473.817654,-473.809995,-473.809051,-473.850092,27.956,-1446.3021959791,-1453.938980509,-1461.642908502,-1350.0096849111 -gdb_128587,Cc1c(cn(n1)C)OC,2.41267,1.37936,0.89258,2.9035,81.16,-0.2,0.0309,0.2309,1320.8765,0.158552,-419.22215,-419.212365,-419.211421,-419.257446,34.142,-1823.846750883,-1834.592842508,-1845.261750526,-1696.124196532 -gdb_128588,Cn1cc(c(n1)N)OC,2.49281,1.3777,0.89886,2.6149,77.93,-0.1805,0.0369,0.2174,1288.462,0.14795,-435.268895,-435.259401,-435.258457,-435.303425,33.898,-1704.575487744,-1714.6150042351,-1724.690916248,-1582.749635466 -gdb_128589,Cn1cc(c(n1)O)OC,2.47892,1.38786,0.90035,2.996,73.58,-0.1927,0.0304,0.2231,1268.7876,0.135659,-455.146099,-455.136958,-455.136014,-455.180299,32.605,-1639.790831075,-1649.163305499,-1658.646221507,-1524.49546496 -gdb_128590,COc1cnn(c1)C=O,6.8073,0.87935,0.78264,4.4089,73.58,-0.2318,-0.0475,0.1843,1381.8016,0.112853,-453.960309,-453.95222,-453.951276,-453.993505,28.743,-1523.548553879,-1531.8040622831,-1540.1009862811,-1420.9941305001 -gdb_128591,COc1cn(nn1)C=O,7.08416,0.90077,0.80321,4.1997,69.05,-0.2431,-0.0707,0.1724,1339.0699,0.100386,-469.998557,-469.990467,-469.989522,-470.03185,28.067,-1398.9453467671,-1406.311047409,-1414.014347893,-1302.829165728 -gdb_128592,Cc1ncc(nn1)OC,5.05494,1.07814,0.89856,1.572,76.11,-0.2316,-0.0642,0.1674,1273.1702,0.124061,-434.08408,-434.07569,-434.074745,-434.117481,29.896,-1588.945031823,-1597.9002127621,-1606.789505256,-1479.781683656 -gdb_128593,COc1cnc(nn1)N,5.1254,1.09403,0.90727,1.1025,73.58,-0.2203,-0.0592,0.1612,1228.5035,0.113693,-450.142546,-450.134555,-450.133611,-450.175145,29.594,-1477.028801673,-1485.34517845,-1493.642102448,-1373.739565255 -gdb_128594,COc1cnc(nn1)O,5.19577,1.09313,0.90828,2.8195,68.37,-0.2398,-0.072,0.1679,1204.3653,0.101588,-470.018312,-470.010708,-470.009764,-470.050688,27.844,-1411.341787062,-1419.0124570781,-1426.7163850711,-1314.65018027 -gdb_128595,COc1cnnn1C=O,2.71376,1.44824,0.95004,6.792,67.18,-0.2552,-0.0605,0.1947,1153.1446,0.100564,-469.996139,-469.988083,-469.987139,-470.029336,28.013,-1397.428030005,-1404.815065953,-1412.518993946,-1301.251608102 -gdb_128596,COC1=CN=NNC1=N,2.73302,1.57009,1.00359,1.2827,74.69,-0.2236,-0.0539,0.1698,1114.8486,0.113971,-450.091693,-450.08394,-450.082996,-450.124112,28.821,-1445.118086496,-1453.583810415,-1461.880734413,-1341.715898458 -gdb_128597,COc1cnn[nH]c1=O,2.75458,1.56913,1.0061,2.8211,69.12,-0.2468,-0.0635,0.1833,1096.5884,0.102024,-469.99756,-469.990008,-469.989064,-470.029849,27.608,-1398.319720294,-1406.023020778,-1413.726948771,-1301.5735202191 -gdb_128598,COC1=CN=NOC1=N,2.75479,1.5669,1.00522,4.0993,71.28,-0.2501,-0.0797,0.1704,1099.3829,0.099763,-469.948783,-469.940806,-469.939861,-469.981619,28.877,-1367.711713801,-1375.14832296,-1382.851623444,-1271.3087611491 -gdb_128599,COc1cnnoc1=O,2.77642,1.571,1.00979,5.869,65.68,-0.2745,-0.091,0.1835,1080.0593,0.087612,-489.848332,-489.840525,-489.839581,-489.880963,27.895,-1316.9487457371,-1323.603478682,-1330.71441067,-1227.154717873 -gdb_128600,COc1c[nH]nc1C#C,2.27054,1.59576,0.94277,3.9072,77.88,-0.2134,-0.0036,0.2098,1184.2222,0.112547,-416.778295,-416.76992,-416.768976,-416.811421,30.846,-1546.008983516,-1554.085651855,-1562.382575853,-1443.6666581791 -gdb_128601,COc1c[nH]nc1C#N,2.28779,1.59605,0.94584,7.5513,71.71,-0.2392,-0.0272,0.212,1158.822,0.102546,-432.883731,-432.875799,-432.874855,-432.916641,28.475,-1463.566851096,-1471.032325669,-1478.7362536621,-1367.4663577821 -gdb_128602,COc1c[nH]nc1C=O,2.64491,1.35447,0.9009,6.7213,71.76,-0.2335,-0.0426,0.1909,1219.9269,0.113139,-453.955584,-453.947375,-453.94643,-453.988849,29.24,-1520.583573854,-1528.763781178,-1537.060077667,-1418.072448596 -gdb_128603,COc1c[nH]nc1CO,2.17662,1.46193,0.93486,4.1063,71.74,-0.2139,0.0178,0.2316,1241.4076,0.136585,-455.140812,-455.131787,-455.130843,-455.175646,32.111,-1636.473190992,-1645.91845646,-1655.4013724681,-1521.575665583 -gdb_128604,COc1c[nH]nc1OC,2.76121,1.32188,0.90417,2.5907,72.41,-0.1949,0.0353,0.2303,1269.4305,0.13579,-455.135558,-455.126361,-455.125417,-455.169885,32.307,-1633.176258706,-1642.513592626,-1651.996508634,-1517.9605862341 -gdb_128605,COC1=CNN=CC1=N,2.6954,1.54793,0.98947,4.5398,79.54,-0.1934,-0.023,0.1705,1143.3824,0.126258,-434.055475,-434.047522,-434.046578,-434.088006,29.936,-1570.995136878,-1580.22453925,-1589.114459253,-1461.285855881 -gdb_128606,COC1=CNN=NC1=N,2.80351,1.547,1.00329,6.1421,75.6,-0.2107,-0.0433,0.1675,1115.4541,0.11364,-450.082603,-450.074691,-450.073747,-450.115305,29.268,-1439.414029686,-1447.779979674,-1456.0769036721,-1336.189426695 -gdb_128607,COc1conc1C#C,2.27295,1.59427,0.94267,3.8677,73.27,-0.2392,-0.0352,0.204,1169.7627,0.099526,-436.625439,-436.617294,-436.61635,-436.658477,29.585,-1462.361406307,-1469.6938489721,-1477.397776965,-1366.701424311 -gdb_128608,COc1conc1C#N,2.28993,1.594,0.9455,6.2177,67.44,-0.2613,-0.0611,0.2002,1145.0875,0.089249,-452.72697,-452.719195,-452.71825,-452.759828,27.473,-1377.468851242,-1384.1442919841,-1391.2545964631,-1288.073291593 -gdb_128609,COc1conc1C=O,2.64432,1.35335,0.90035,6.2539,66.85,-0.2529,-0.0723,0.1805,1206.891,0.099721,-473.799169,-473.791034,-473.79009,-473.832564,28.355,-1434.7026921141,-1442.04078236,-1449.744710353,-1339.010707159 -gdb_128610,COc1conc1CO,2.73928,1.24564,0.8665,4.4501,67.52,-0.2382,-0.0107,0.2275,1280.4364,0.123303,-474.991176,-474.982322,-474.981378,-475.025471,31.049,-1554.846192763,-1563.510209526,-1572.400129529,-1446.348004136 -gdb_128611,COc1conc1OC,2.75936,1.3242,0.90507,2.2819,68.45,-0.2259,0.0066,0.2326,1254.3947,0.123379,-474.987192,-474.978535,-474.977591,-475.020961,30.62,-1552.346196907,-1561.133832943,-1570.023752946,-1443.517938546 -gdb_128612,COC1=CON=CC1=N,2.68541,1.55261,0.99003,1.9221,74.69,-0.2238,-0.0526,0.1712,1128.5563,0.112896,-453.899408,-453.891644,-453.8907,-453.931908,28.845,-1485.33262827,-1493.792077099,-1502.089001097,-1382.3414586271 -gdb_128613,COc1concc1=O,2.70336,1.54992,0.99136,3.8227,69.04,-0.2437,-0.0666,0.1771,1111.1974,0.100495,-473.794837,-473.787177,-473.786233,-473.827284,28.008,-1431.984323126,-1439.620480147,-1447.32440814,-1335.697459639 -gdb_128614,COC1=CON=NC1=N,2.76668,1.55433,1.00158,3.5366,71.84,-0.2342,-0.0754,0.1587,1102.8042,0.099685,-469.934569,-469.926672,-469.925728,-469.967375,28.846,-1358.7923008751,-1366.279110754,-1373.983038747,-1262.370522953 -gdb_128615,COc1connc1=O,2.76342,1.55528,1.00156,5.268,66.63,-0.2512,-0.0892,0.162,1087.1905,0.08662,-489.828889,-489.820885,-489.819941,-489.861815,28.604,-1304.7480882501,-1311.279201922,-1318.39013391,-1215.139175541 -gdb_128616,COC1=NC(=N)C=NN1,3.0106,1.42703,0.97408,4.3006,72.82,-0.2274,-0.0381,0.1893,1146.1926,0.114596,-450.138026,-450.130019,-450.129075,-450.171012,28.907,-1474.192460993,-1482.498797626,-1490.795721624,-1371.1460705581 -gdb_128617,COC1=NC(=N)C=NO1,3.03446,1.44254,0.98381,2.8201,68.94,-0.2601,-0.06,0.2001,1125.1224,0.101298,-469.9863,-469.978517,-469.977573,-470.019095,27.833,-1391.2539689541,-1398.8123148591,-1406.516242852,-1294.825288433 -gdb_128618,COC1=NC(=N)N=NN1,3.19467,1.4085,0.99382,4.7027,69.4,-0.2497,-0.0666,0.1832,1118.1019,0.101897,-466.159782,-466.151909,-466.150965,-466.192776,28.162,-1339.240375453,-1346.741618039,-1354.445546032,-1242.576379057 -gdb_128619,COC1=NC(=N)N=NO1,2.3635,0.89541,0.67628,2.9937,62.77,-0.2724,-0.0332,0.2392,1555.1753,0.082554,-486.129729,-486.118129,-486.117185,-486.171835,34.138,-1332.652785971,-1336.92674977,-1344.037681758,-1248.444215716 -gdb_128620,COC1=NC(=N)NN=C1,3.03737,1.41449,0.97096,2.7746,73.4,-0.2215,-0.0592,0.1623,1148.8846,0.114729,-450.139252,-450.131442,-450.130497,-450.171911,28.652,-1474.961787027,-1483.391742933,-1491.688039422,-1371.7102011491 -gdb_128621,COC1=NC(=N)NN=N1,3.10741,1.44569,0.99283,1.8387,69.27,-0.2486,-0.0802,0.1684,1114.9372,0.102514,-466.167226,-466.159572,-466.158628,-466.199776,27.654,-1343.911552449,-1351.5502195061,-1359.2541474991,-1246.968942057 -gdb_128622,COC1=NC(=N)ON=C1,3.08953,1.40408,0.97126,3.7073,69.58,-0.2514,-0.0806,0.1708,1136.2156,0.100726,-469.980962,-469.973124,-469.97218,-470.01395,28.158,-1387.904325912,-1395.428158822,-1403.132086815,-1291.5967546281 -gdb_128623,COC1=NC(=N)ON=N1,3.13861,1.43349,0.9902,2.3902,65.92,-0.2709,-0.1057,0.1652,1105.4828,0.088078,-486.013235,-486.005395,-486.004451,-486.046408,27.677,-1259.551752525,-1266.1851501641,-1273.2960821521,-1169.737644373 -gdb_128624,COc1nc(no1)C#C,7.23078,0.93317,0.83088,2.0564,69.97,-0.2604,-0.0392,0.2212,1301.4757,0.088106,-452.702158,-452.694114,-452.69317,-452.73516,28.353,-1361.899097934,-1368.4057387551,-1375.5166707431,-1272.593899581 -gdb_128625,COc1nc(no1)C#N,7.24996,0.93291,0.83093,6.1737,63.97,-0.2897,-0.0664,0.2232,1273.8053,0.077661,-468.801506,-468.793808,-468.792864,-468.834319,26.368,-1275.636690722,-1281.4712694041,-1287.989205387,-1192.590267135 -gdb_128626,COc1nc(=O)cno1,3.0432,1.44366,0.98525,2.533,63.38,-0.2645,-0.0753,0.1892,1105.9999,0.088791,-489.879726,-489.87204,-489.871095,-489.912541,27.012,-1336.6487632831,-1343.379424817,-1350.489729296,-1246.970197075 -gdb_128627,COC1=NC(=O)N=NO1,2.13178,0.9424,0.71066,3.4777,57.48,-0.291,-0.0267,0.2643,1498.8181,0.071944,-506.039226,-506.028032,-506.027088,-506.081371,31.945,-1288.132277439,-1291.772457148,-1298.290393131,-1210.685744168 -gdb_128628,COc1cn[nH]c(=O)n1,3.0534,1.41645,0.97351,3.3361,67.9,-0.2564,-0.0677,0.1887,1128.4725,0.102578,-470.042564,-470.034961,-470.034017,-470.075048,27.506,-1426.5601353301,-1434.231432855,-1441.935360848,-1329.93629951 -gdb_128629,COc1nc(=O)[nH]nn1,3.1175,1.44874,0.9953,1.2351,63.89,-0.2638,-0.0899,0.1739,1094.6986,0.090214,-486.068749,-486.061257,-486.060313,-486.101213,26.63,-1294.3872871511,-1301.239057922,-1308.34998991,-1204.128275118 -gdb_128630,COc1cnoc(=O)n1,3.1038,1.40812,0.97461,5.5753,63.91,-0.2784,-0.0906,0.1877,1114.3302,0.088691,-489.884876,-489.877231,-489.876286,-489.917621,27.099,-1339.8804346331,-1346.636824036,-1353.747128515,-1250.157942795 -gdb_128631,COc1nc(=O)onn1,3.15827,1.4381,0.99436,4.368,60.23,-0.2855,-0.1156,0.1699,1082.9686,0.07606,-505.916082,-505.908442,-505.907497,-505.948957,26.591,-1210.8583091431,-1216.728655838,-1223.245964312,-1127.594767442 -gdb_128632,Cc1nc(n(n1)C)OC,2.46001,1.46196,0.93309,2.2299,75.86,-0.224,0.0346,0.2586,1262.2017,0.147564,-435.301516,-435.291886,-435.290941,-435.336735,32.854,-1725.045458833,-1734.9996341,-1745.074918604,-1603.651960256 -gdb_128633,COc1nc(no1)C=O,7.13377,0.90613,0.80814,4.7165,62.81,-0.2741,-0.0802,0.194,1320.2958,0.08821,-489.877194,-489.869144,-489.868199,-489.910579,27.232,-1335.059910495,-1341.5621587531,-1348.672463232,-1245.739024417 -gdb_128634,COC1=NC(C[NH3+])=N[N-]1,4.82336,0.93378,0.80533,3.8429,71.85,-0.2215,0.0306,0.2522,1413.1734,0.137757,-451.332612,-451.323737,-451.322793,-451.366698,31.611,-1595.954307353,-1605.493071662,-1614.97598767,-1480.227215046 -gdb_128635,COc1nc(no1)CO,5.05323,0.94464,0.82137,3.4188,64.23,-0.2666,-0.0085,0.2581,1351.732,0.112262,-491.071692,-491.063127,-491.062182,-491.105742,29.637,-1456.7665360631,-1464.7227226741,-1473.019019163,-1354.491981698 -gdb_128636,Cn1c(nc(n1)N)OC,2.47735,1.48843,0.94174,1.9195,72.43,-0.1968,0.045,0.2418,1221.6455,0.137121,-451.352486,-451.343223,-451.342279,-451.386877,32.501,-1608.425421219,-1617.720712036,-1627.203628044,-1492.8897191571 -gdb_128637,Cn1c(nc(n1)O)OC,2.47938,1.49436,0.9435,3.5337,67.9,-0.2142,0.0373,0.2515,1197.2172,0.124777,-471.229948,-471.220973,-471.220028,-471.264154,31.195,-1543.802661872,-1552.390122537,-1561.279415031,-1434.888434778 -gdb_128638,COc1nc(on1)OC,6.72975,0.9257,0.82225,2.0054,64.8,-0.2498,0.0104,0.2602,1356.0396,0.112122,-491.071594,-491.063071,-491.062127,-491.105287,29.31,-1456.7050401811,-1464.68758217,-1472.984506168,-1354.206465103 -gdb_128639,Cc1cnc(nn1)OC,4.99669,1.09172,0.90611,1.1315,76.06,-0.2321,-0.0656,0.1665,1266.6102,0.124229,-434.08563,-434.077248,-434.076304,-434.119177,29.74,-1589.917670773,-1598.877871784,-1607.767791787,-1480.84593892 -gdb_128640,COc1ncc(nn1)N,5.07251,1.10407,0.91272,2.3278,73.64,-0.2247,-0.062,0.1627,1224.7939,0.113681,-450.138924,-450.130958,-450.130014,-450.171483,29.462,-1474.755964075,-1483.088028577,-1491.384952575,-1371.441627297 -gdb_128641,COc1ncc(nn1)O,5.10779,1.10663,0.9148,0.7513,68.51,-0.2429,-0.0715,0.1714,1197.9488,0.101611,-470.019427,-470.011861,-470.010917,-470.051703,27.81,-1412.0414595971,-1419.735974955,-1427.439902948,-1315.287101905 -gdb_128642,COc1ncnn1C=O,2.85588,1.43545,0.96111,4.6358,66.6,-0.2618,-0.0495,0.2124,1143.1487,0.101774,-470.035081,-470.027116,-470.026172,-470.068228,27.474,-1421.864485483,-1429.30862475,-1437.012552743,-1325.65668813 -gdb_128643,COC1=NC=NNC1=N,2.76666,1.61831,1.02766,0.8108,73.84,-0.2179,-0.0472,0.1707,1096.6569,0.114686,-450.130461,-450.122646,-450.121702,-450.163031,28.696,-1469.445355408,-1477.872173769,-1486.1690977671,-1366.137921229 -gdb_128644,COc1c(=O)[nH]ncn1,2.78259,1.6179,1.02969,2.3241,68.31,-0.2414,-0.0583,0.1832,1078.7569,0.102845,-470.035801,-470.028216,-470.027271,-470.068184,27.439,-1422.316291963,-1429.99888465,-1437.702185134,-1325.629077734 -gdb_128645,COC1=NC=NOC1=N,2.82866,1.60332,1.02995,2.7591,69.63,-0.2505,-0.071,0.1795,1081.1543,0.101052,-469.979186,-469.97137,-469.970425,-470.012036,27.979,-1386.789869928,-1394.327508036,-1402.03080852,-1290.395702402 -gdb_128646,COc1c(=O)oncn1,2.84376,1.60786,1.03383,4.661,64.23,-0.2701,-0.0848,0.1853,1062.6143,0.08895,-489.877869,-489.870239,-489.869295,-489.910468,27.014,-1335.48347907,-1342.249281108,-1349.360213096,-1245.669370918 -gdb_128647,COC1=NN(C)C(=N)N1,3.59415,1.18051,0.89874,3.2901,73.54,-0.1808,0.0524,0.2331,1271.5842,0.135863,-451.331531,-451.321989,-451.321045,-451.366919,32.97,-1595.275970124,-1604.39618593,-1613.8791019381,-1480.365894535 -gdb_128648,COC1=NN(C)C(=N)O1,3.58622,1.21066,0.91561,2.9202,69.85,-0.1991,0.0379,0.237,1241.6721,0.123632,-471.207345,-471.198179,-471.197235,-471.243533,31.242,-1529.619075945,-1538.086682391,-1546.976602394,-1421.948571689 -gdb_128649,Cn1c(=O)[nH]c(n1)OC,3.60937,1.184,0.90171,3.4579,68.17,-0.2065,0.0463,0.2528,1248.2669,0.124665,-471.244427,-471.235479,-471.234535,-471.278449,31.237,-1552.888364683,-1561.492768091,-1570.382688094,-1443.858675933 -gdb_128650,Cn1c(=O)oc(n1)OC,3.62741,1.21132,0.91865,4.1724,64.52,-0.2258,0.0316,0.2573,1219.3774,0.11227,-491.117305,-491.108658,-491.107713,-491.151139,29.764,-1485.38910408,-1493.293834953,-1501.590131442,-1382.979007771 -gdb_128651,Cc1cc(nn1C)OC,3.51198,1.13645,0.87287,2.2549,80.64,-0.2041,0.0322,0.2363,1347.1256,0.158826,-419.230888,-419.221186,-419.220242,-419.265924,34.012,-1829.329924525,-1840.128099397,-1850.797007415,-1701.444217834 -gdb_128652,Cc1nc(nn1C)OC,3.49519,1.18126,0.89782,3.4287,75.85,-0.2207,0.0186,0.2393,1304.0516,0.147558,-435.298754,-435.289217,-435.288273,-435.333863,32.721,-1723.312278975,-1733.3248125791,-1743.400724592,-1601.849754408 -gdb_128653,Cn1c(cc(n1)OC)N,3.58439,1.14414,0.87859,2.6846,76.96,-0.198,0.045,0.243,1311.0247,0.148109,-435.27742,-435.267957,-435.267013,-435.31178,33.759,-1709.925001969,-1719.9839712391,-1730.059883252,-1587.9924731611 -gdb_128654,Cn1c(nc(n1)OC)N,3.57256,1.19036,0.9044,3.7632,72.38,-0.2034,0.0339,0.2373,1270.2216,0.136958,-451.348158,-451.338905,-451.33796,-451.382504,32.43,-1605.709562267,-1615.011128174,-1624.493416673,-1490.1456223 -gdb_128655,Cn1c(cc(n1)OC)O,3.6101,1.14789,0.88062,1.8212,72.62,-0.204,0.05,0.2541,1286.0624,0.135369,-455.156336,-455.146865,-455.145921,-455.192396,32.892,-1646.214640708,-1655.380037162,-1664.86295317,-1532.086441333 -gdb_128656,Cn1c(nc(n1)OC)O,3.62675,1.19167,0.90722,2.763,68.26,-0.2129,0.0369,0.2498,1247.4426,0.124717,-471.228514,-471.219568,-471.218624,-471.262665,31.168,-1542.9028139661,-1551.508472392,-1560.398392395,-1433.954073877 -gdb_128657,Cc1cn(nc1OC)C,2.23817,1.49172,0.91041,1.7538,80.98,-0.2015,0.0354,0.2369,1301.6909,0.158724,-419.229513,-419.21959,-419.218646,-419.265918,34.048,-1828.46709965,-1839.126595033,-1849.795503051,-1701.44045278 -gdb_128658,Cn1cc(c(n1)OC)N,2.304,1.48875,0.91666,1.5723,77.74,-0.1806,0.0349,0.2156,1268.4633,0.147961,-435.270993,-435.261318,-435.260374,-435.305914,33.889,-1705.892001626,-1715.817938988,-1725.893851001,-1584.311505367 -gdb_128659,Cn1cc(c(n1)OC)O,2.32592,1.48629,0.91777,1.1115,73.33,-0.1924,0.0315,0.2239,1247.3353,0.135567,-455.148349,-455.139013,-455.138069,-455.182805,32.858,-1641.202726325,-1650.452836494,-1659.935752502,-1526.068002514 -gdb_128660,Cc1c(nn(n1)C)OC,2.31107,1.49632,0.92409,1.0882,77.29,-0.2148,0.0107,0.2255,1271.8143,0.147122,-435.274613,-435.264895,-435.263951,-435.3105,32.919,-1708.163584206,-1718.0625386811,-1728.1384506941,-1587.189261641 -gdb_128661,Cn1nc(c(n1)OC)N,2.38356,1.49529,0.93153,1.1391,74.28,-0.1918,0.0148,0.2066,1238.2988,0.136462,-451.320164,-451.310801,-451.309857,-451.35465,32.747,-1588.143075321,-1597.375615238,-1606.858531246,-1472.6669866141 -gdb_128662,Cn1nc(c(n1)OC)O,2.37403,1.50532,0.93281,1.5076,70,-0.2052,0.0077,0.213,1218.6718,0.124081,-471.196078,-471.187043,-471.186099,-471.230282,31.504,-1522.548932042,-1531.0987421671,-1539.98866217,-1413.63344993 -gdb_128663,COc1ccn(n1)C=O,3.29743,1.19297,0.88089,3.1734,73.19,-0.2421,-0.04,0.2021,1244.084,0.113159,-453.974553,-453.966579,-453.965635,-454.007515,28.603,-1532.486792075,-1540.8144640141,-1549.1113880121,-1429.7855315901 -gdb_128664,COc1ncn(n1)C=O,5.57816,0.97896,0.83721,4.152,69.01,-0.2527,-0.0597,0.1931,1294.2805,0.101511,-470.032048,-470.02411,-470.023166,-470.06523,27.474,-1419.961250686,-1427.422332696,-1435.126260689,-1323.775416148 -gdb_128665,COc1cnn(n1)C=O,4.86646,1.01337,0.84319,4.304,69.46,-0.2566,-0.0607,0.1959,1278.7289,0.101402,-470.01248,-470.004608,-470.003663,-470.045433,27.53,-1407.682154574,-1415.184652178,-1422.887952662,-1311.352620475 -gdb_128666,COc1nnn(n1)C=O,7.21251,0.93247,0.83006,3.0524,65.01,-0.274,-0.0874,0.1866,1290.4759,0.088957,-486.046627,-486.038754,-486.03781,-486.079704,26.78,-1280.505533053,-1287.118222895,-1294.229154883,-1190.631184037 -gdb_128667,COc1cc2n(n1)CC2,5.33339,1.10044,0.93246,2.2191,77.53,-0.2075,0.0309,0.2385,1242.7524,0.13768,-417.98406,-417.976153,-417.975209,-418.016937,28.964,-1674.785752987,-1684.933201026,-1694.416117034,-1558.916216137 -gdb_128668,COc1nc2n(n1)CC2,5.57701,1.1258,0.95886,3.2702,72.61,-0.2251,0.0157,0.2408,1203.1006,0.126253,-434.045243,-434.037536,-434.036592,-434.077941,27.754,-1564.57446479,-1573.958234376,-1582.848154379,-1454.9699777961 -gdb_128669,COc1nnc(o1)OC,6.80088,0.91839,0.81749,0.804,64.39,-0.2305,0.0303,0.2608,1365.7678,0.112162,-491.079315,-491.070723,-491.069779,-491.113126,29.385,-1461.55003717,-1469.489281038,-1477.786205036,-1359.125508154 -gdb_128670,COc1cc([nH]n1)C#C,7.16497,0.87889,0.78674,1.3236,80.2,-0.2212,-0.0191,0.2021,1387.986,0.112611,-416.790814,-416.782362,-416.781418,-416.823941,30.861,-1553.864768687,-1561.893118833,-1570.190042831,-1451.523070859 -gdb_128671,COc1cc([nH]n1)C#N,7.14516,0.88004,0.78743,3.2645,73.7,-0.2426,-0.044,0.1987,1357.7615,0.102386,-432.893439,-432.885382,-432.884437,-432.926378,28.667,-1469.658708468,-1477.045744416,-1484.7490449,-1373.5764129151 -gdb_128672,COC1=NNC(=N)C=C1,4.86805,1.07409,0.88483,2.788,78.37,-0.1999,-0.048,0.1519,1264.658,0.125945,-434.074565,-434.06655,-434.065606,-434.107233,30.049,-1582.974283688,-1592.164780502,-1601.054700505,-1473.350971424 -gdb_128673,COC1=NNC(=N)C=N1,5.02834,1.10546,0.91143,1.2506,74.62,-0.2107,-0.0742,0.1365,1221.621,0.114209,-450.12251,-450.114648,-450.113704,-450.155188,28.973,-1464.456031349,-1472.853356787,-1481.150280785,-1361.216368142 -gdb_128674,COC1=NNC(=N)N1C,3.33878,1.33052,0.96405,2.3444,72.57,-0.1901,0.0507,0.2408,1193.4536,0.13655,-451.332204,-451.322898,-451.321954,-451.367275,32.486,-1595.698283681,-1604.966591611,-1614.449507619,-1480.589287739 -gdb_128675,COC1=NNC(=N)N=C1,5.06357,1.0922,0.90353,3.6318,74.3,-0.2099,-0.0737,0.1362,1228.7126,0.114086,-450.123725,-450.115749,-450.114805,-450.156844,29.071,-1465.218454784,-1473.544244196,-1481.841168194,-1362.2555230461 -gdb_128676,COc1ccc(=O)[nH]n1,4.89012,1.07518,0.8863,3.5637,72.33,-0.2233,-0.0587,0.1647,1239.6266,0.114108,-453.98129,-453.973551,-453.972606,-454.013739,28.688,-1536.714320208,-1545.189456762,-1553.485753251,-1433.6911476061 -gdb_128677,COc1ncc(=O)[nH]n1,5.06419,1.10305,0.91096,2.9906,68.52,-0.2367,-0.0823,0.1544,1198.8568,0.102242,-470.026013,-470.018423,-470.017479,-470.058387,27.699,-1416.174233871,-1423.853689013,-1431.557617006,-1319.481372061 -gdb_128678,Cn1c(=O)[nH]nc1OC,3.36981,1.32628,0.9633,3.4812,67.25,-0.2101,0.0472,0.2572,1173.4091,0.124612,-471.243826,-471.234652,-471.233708,-471.278222,31.4,-1552.511231774,-1560.973818148,-1569.863738151,-1443.71623139 -gdb_128679,Cc1c([nH]nc1OC)C,3.13602,1.24226,0.90485,1.9584,80.02,-0.2054,0.0366,0.2419,1306.0606,0.158471,-419.237328,-419.227198,-419.226254,-419.273403,34.931,-1833.371082485,-1843.900683505,-1854.569591523,-1706.137357645 -gdb_128680,Cc1c(c(n[nH]1)OC)N,3.22091,1.24278,0.91068,1.0627,76.27,-0.2009,0.0364,0.2373,1278.2567,0.147842,-435.280023,-435.270141,-435.269197,-435.315131,34.529,-1711.558407896,-1721.354450895,-1731.430362908,-1590.09525582 -gdb_128681,Cc1c(c(n[nH]1)OC)O,3.29226,1.24365,0.91301,0.8421,72.77,-0.1941,0.0345,0.2286,1257.8993,0.135006,-455.157426,-455.147575,-455.14663,-455.192659,33.973,-1646.898625518,-1655.825568552,-1665.307857051,-1532.2514762 -gdb_128682,COc1cc([nH]n1)C=O,6.83297,0.87511,0.77957,1.6842,73.54,-0.2333,-0.0651,0.1682,1386.2779,0.113237,-453.971704,-453.963487,-453.962543,-454.004899,29.179,-1530.699018934,-1538.874206186,-1547.171130184,-1428.1439680461 -gdb_128683,COc1cc([nH]n1)CO,6.19933,0.8483,0.75778,2.977,72.6,-0.2099,0.0287,0.2386,1466.5315,0.136443,-455.150632,-455.141578,-455.140634,-455.184974,32.132,-1642.635329372,-1652.062397079,-1661.545313087,-1527.4290695351 -gdb_128684,Cc1c([nH]nc1OC)N,3.15531,1.25674,0.91084,2.4221,76.44,-0.1987,0.0454,0.2441,1269.2822,0.147759,-435.283015,-435.273195,-435.272251,-435.317724,34.703,-1713.435914824,-1723.270863381,-1733.346775394,-1591.7223866571 -gdb_128685,COc1c(c([nH]n1)N)N,3.24386,1.25578,0.91647,1.3699,72.51,-0.1967,0.0491,0.2458,1241.9022,0.137521,-451.32711,-451.317714,-451.31677,-451.360987,33.973,-1592.501752835,-1601.7135849551,-1611.1965009631,-1476.6435111471 -gdb_128686,COc1c(c([nH]n1)N)O,3.30625,1.25521,0.91794,0.776,68.91,-0.191,0.0402,0.2312,1223.0356,0.124251,-471.201682,-471.19205,-471.191105,-471.236185,33.637,-1526.065492478,-1534.24067973,-1543.129972224,-1417.337635557 -gdb_128687,Cc1c([nH]nc1OC)O,3.1619,1.26097,0.91174,1.654,71.8,-0.2072,0.0481,0.2553,1245.2854,0.135067,-455.161374,-455.15165,-455.150706,-455.196517,33.778,-1649.37603105,-1658.3826677271,-1667.8655837351,-1534.672405922 -gdb_128688,COc1c(c([nH]n1)O)N,3.26988,1.25707,0.91764,0.9299,67.85,-0.2077,0.0552,0.2629,1218.0403,0.125358,-471.206758,-471.197766,-471.196821,-471.240289,32.569,-1529.250728162,-1537.827521174,-1546.716813668,-1419.912932493 -gdb_128689,COc1c(c([nH]n1)O)O,3.31416,1.26039,0.91849,0.5801,64.32,-0.1938,0.0497,0.2436,1198.4629,0.111334,-491.079244,-491.069553,-491.068609,-491.114361,32.96,-1461.505484031,-1468.755095508,-1477.052019506,-1359.900481769 -gdb_128690,COc1c(c[nH]n1)C#C,2.35219,1.56163,0.94412,2.1499,77.71,-0.2128,0.0034,0.2162,1183.4624,0.112692,-416.790526,-416.78209,-416.781146,-416.823663,30.949,-1553.684046095,-1561.722436385,-1570.019360383,-1451.3486233571 -gdb_128691,COc1c(c[nH]n1)C#N,2.36737,1.56305,0.94709,5.491,71.57,-0.243,-0.0194,0.2236,1157.3988,0.102805,-432.897182,-432.889224,-432.88828,-432.930086,28.459,-1472.007474655,-1479.4566339941,-1487.160561987,-1375.903216287 -gdb_128692,COc1c(c[nH]n1)C=O,2.74401,1.33162,0.90164,3.7955,71.42,-0.2393,-0.0378,0.2015,1218.5684,0.113532,-453.971712,-453.963506,-453.962562,-454.004925,29.129,-1530.704039006,-1538.886128857,-1547.183052855,-1428.16028328 -gdb_128693,COc1c(c[nH]n1)CO,2.76255,1.2445,0.8673,0.7536,71.48,-0.2094,0.0369,0.2462,1293.9155,0.136255,-455.147852,-455.138609,-455.137665,-455.182986,32.367,-1640.890854352,-1650.199322858,-1659.682238866,-1526.1815816431 -gdb_128694,COC1=NNC=CC1=N,2.64905,1.63235,1.01645,4.5493,78.93,-0.1961,-0.014,0.1822,1123.5033,0.126233,-434.068241,-434.060225,-434.059281,-434.100824,30.048,-1579.005916772,-1588.195786077,-1597.08570608,-1469.3292662431 -gdb_128695,COC1=NNC=NC1=N,2.76338,1.63344,1.0333,4.8217,73.86,-0.2185,-0.0244,0.1942,1092.6555,0.114708,-450.128272,-450.120412,-450.119468,-450.160932,28.824,-1468.071738207,-1476.470318663,-1484.767242661,-1364.8207798381 -gdb_128696,COc1c(n[nH]n1)C#C,2.43286,1.55816,0.95557,1.8558,73.91,-0.2274,-0.022,0.2054,1157.5846,0.101188,-432.828119,-432.819911,-432.818967,-432.861162,29.568,-1428.669820588,-1435.962102677,-1443.66603067,-1332.652785971 -gdb_128697,COc1c(n[nH]n1)C#N,2.4503,1.55815,0.95826,5.5195,67.86,-0.2585,-0.0465,0.212,1132.5223,0.091074,-448.93158,-448.923805,-448.92286,-448.964404,27.266,-1344.988357893,-1351.663171126,-1358.773475605,-1255.211272772 -gdb_128698,COc1c(n[nH]n1)C=O,2.83662,1.33362,0.91237,4.7337,67.71,-0.2522,-0.0579,0.1943,1193.3681,0.101699,-470.004781,-469.996715,-469.995771,-470.037998,28.011,-1402.850962783,-1410.231723641,-1417.935651634,-1306.68709106 -gdb_128699,COc1c(n[nH]n1)CO,2.28934,1.44841,0.9481,2.1238,67.77,-0.2328,-0.0042,0.2286,1213.5013,0.125189,-471.190569,-471.181698,-471.180754,-471.225217,30.888,-1519.091984961,-1527.744706562,-1536.634626565,-1410.455116845 -gdb_128700,COc1c(n[nH]n1)OC,2.9548,1.30539,0.91587,0.8096,68.56,-0.2087,0.0108,0.2195,1242.9496,0.124111,-471.184357,-471.175081,-471.174137,-471.219365,31.193,-1515.193899053,-1523.592479509,-1532.482399512,-1406.782934177 -gdb_128701,COC1=NNN=CC1=N,2.7216,1.62177,1.02277,2.7194,75.71,-0.2114,-0.0382,0.1731,1100.5271,0.114305,-450.098658,-450.090738,-450.089794,-450.131308,29.033,-1449.488686681,-1457.849616597,-1466.146540595,-1346.2314532221 -gdb_128702,COc1cc(on1)C#C,7.34046,0.8873,0.79559,1.6591,76.72,-0.247,-0.0421,0.2048,1363.3344,0.099735,-436.639883,-436.631747,-436.630803,-436.67279,29.46,-1471.425146303,-1478.7632365491,-1486.467164542,-1375.682960628 -gdb_128703,COc1cc(on1)C#N,7.31274,0.88786,0.79572,4.3642,70.02,-0.2752,-0.0686,0.2065,1334.8126,0.089333,-452.739343,-452.731557,-452.730613,-452.772079,27.432,-1385.2330200991,-1391.901558242,-1399.01249023,-1295.760904352 -gdb_128704,COC1=NOC(=N)C=C1,4.8123,1.09575,0.89757,3.1695,74.46,-0.231,-0.0677,0.1633,1236.1877,0.112511,-453.923631,-453.915704,-453.914759,-453.95637,29.203,-1500.532778777,-1508.889943639,-1517.186240128,-1397.6915837851 -gdb_128705,COC1=NOC(=N)C=N1,4.97545,1.12436,0.92244,1.6802,70.31,-0.2475,-0.091,0.1565,1195.4655,0.100775,-469.970235,-469.962459,-469.961515,-470.002962,28.127,-1381.1730368691,-1388.735775337,-1396.43970333,-1284.701685736 -gdb_128706,COC1=NOC(=N)N1C,3.35141,1.33941,0.96866,3.7532,69.08,-0.2159,0.0351,0.251,1175.3683,0.12378,-471.193083,-471.184001,-471.183057,-471.228438,31.173,-1520.6695425871,-1529.189859789,-1538.079779792,-1412.476323334 -gdb_128707,COC1=NOC(=N)N=C1,5.02479,1.10672,0.91218,4.5071,70.24,-0.2466,-0.0917,0.1549,1205.4912,0.100402,-469.966361,-469.958453,-469.957509,-469.999839,28.291,-1378.7420670031,-1386.221974283,-1393.925902276,-1282.741975129 -gdb_128708,COc1nc(on1)C#C,7.29572,0.92661,0.82649,0.3094,71.57,-0.2621,-0.0599,0.2022,1307.9717,0.088284,-452.702078,-452.694137,-452.693193,-452.734877,28.161,-1361.848897214,-1368.420171462,-1375.53110345,-1272.4163145341 -gdb_128709,COc1nc(on1)C#N,7.28028,0.92652,0.82623,4.0378,65.26,-0.2893,-0.0885,0.2008,1281.2458,0.077722,-468.797984,-468.790366,-468.789421,-468.830616,26.275,-1273.426604024,-1279.311383426,-1285.8286919,-1190.266601308 -gdb_128710,COc1ccc(=O)on1,4.86288,1.0929,0.8974,4.8577,68.36,-0.2547,-0.0815,0.1732,1214.6148,0.100381,-473.823898,-473.816163,-473.815219,-473.856452,28.176,-1450.220362175,-1457.809456021,-1465.513384014,-1354.000642151 -gdb_128711,COc1ncc(=O)on1,5.02221,1.12124,0.92193,3.0547,64.39,-0.2691,-0.107,0.1621,1174.6359,0.088563,-489.867489,-489.859892,-489.858948,-489.900037,27.164,-1328.96993565,-1335.756445485,-1342.867377473,-1239.123824539 -gdb_128712,Cn1c(noc1=O)OC,3.3693,1.33863,0.96978,5.4704,63.77,-0.2428,0.0238,0.2666,1154.7703,0.112054,-491.10036,-491.091645,-491.090701,-491.134339,29.871,-1474.7559640751,-1482.618024336,-1490.914948334,-1372.436856571 -gdb_128713,COc1cnc(=O)on1,5.08545,1.10459,0.91271,5.7466,64.15,-0.2723,-0.105,0.1673,1183.8577,0.08831,-489.867917,-489.860213,-489.859269,-489.900893,27.282,-1329.238509502,-1335.957875874,-1343.068807862,-1239.660972243 -gdb_128714,Cc1c(onc1OC)C,3.1368,1.25437,0.91132,2.0483,76.36,-0.2384,0.0102,0.2487,1285.4268,0.145889,-439.092693,-439.083045,-439.082101,-439.127762,33.48,-1754.882256765,-1764.825764379,-1774.901676392,-1633.754822004 -gdb_128715,Cc1c(c(no1)OC)N,3.23105,1.25567,0.9172,2.387,73.03,-0.2126,0.0105,0.2231,1257.2676,0.135015,-455.134677,-455.125122,-455.124177,-455.169529,33.227,-1632.6234232771,-1641.736108975,-1651.218397474,-1517.7371930301 -gdb_128716,COc1cc(on1)C=O,6.98183,0.87667,0.78272,4.104,69.45,-0.2671,-0.0814,0.1857,1370.9904,0.099946,-473.814704,-473.806639,-473.805695,-473.847864,28.192,-1444.4510444291,-1451.833060305,-1459.5369882981,-1348.611594859 -gdb_128717,COc1nc(on1)C=O,7.13873,0.90792,0.80961,2.7928,64.26,-0.2802,-0.0991,0.1811,1319.9971,0.088441,-489.876979,-489.869071,-489.868126,-489.910057,27.041,-1334.9249960601,-1341.516350596,-1348.626655075,-1245.411464719 -gdb_128718,COc1nc(on1)CN,4.99711,0.94007,0.80851,1.3315,67.79,-0.248,-0.0124,0.2356,1393.1846,0.124822,-471.19187,-471.183102,-471.182158,-471.226181,30.464,-1519.90837417,-1528.625729198,-1537.515649201,-1411.060035521 -gdb_128719,COc1cc(on1)CO,5.21744,0.87841,0.76465,1.2517,68.69,-0.2488,-0.0034,0.2454,1441.7425,0.123632,-475.003462,-474.99473,-474.993786,-475.037561,30.858,-1562.5557683371,-1571.296341198,-1580.186261201,-1453.934587946 -gdb_128720,COc1nc(on1)CO,4.92972,0.95024,0.8064,1.5763,64.07,-0.2665,-0.0207,0.2458,1362.5135,0.112013,-491.071479,-491.062837,-491.061893,-491.105637,29.727,-1456.6328766461,-1464.540745064,-1472.837669062,-1354.426093253 -gdb_128721,Cc1c(onc1OC)N,3.15189,1.273,0.91808,2.5,72.97,-0.2078,0.0295,0.2373,1247.72,0.135114,-455.142051,-455.132608,-455.131663,-455.176626,33.347,-1637.250674643,-1646.433641349,-1655.915929848,-1522.190624403 -gdb_128722,COc1c(c(on1)N)N,3.24023,1.27054,0.92316,2.3059,69.33,-0.2066,0.0311,0.2377,1221.1727,0.124734,-471.185243,-471.176248,-471.175304,-471.218763,32.698,-1515.7498720271,-1524.324782512,-1533.214702515,-1406.405173759 -gdb_128723,CN=c1oc(no1)OC,6.73141,0.9122,0.81154,2.7403,67.11,-0.2362,0.0234,0.2597,1381.9027,0.110971,-491.056274,-491.047389,-491.046445,-491.090998,30.022,-1447.091602301,-1454.846986032,-1463.14391003,-1345.239989002 -gdb_128724,COc1c(con1)C#C,2.34601,1.56362,0.94386,1.1683,73.16,-0.2408,-0.024,0.2168,1169.2387,0.099841,-436.639503,-436.631357,-436.630413,-436.672476,29.572,-1471.186692883,-1478.518508039,-1486.222436032,-1375.485922802 -gdb_128725,COc1c(con1)C#N,2.36175,1.56299,0.94618,2.6855,67.32,-0.2779,-0.0485,0.2295,1144.1937,0.089689,-452.743217,-452.735465,-452.734521,-452.776011,27.336,-1387.6639899651,-1394.353863414,-1401.464795402,-1298.22826974 -gdb_128726,COc1c(con1)C=O,2.74103,1.33007,0.90062,2.3281,66.69,-0.261,-0.0619,0.1991,1206.1011,0.100301,-473.817919,-473.809852,-473.808908,-473.85112,28.131,-1446.4684858641,-1453.849246722,-1461.553174715,-1350.654764163 -gdb_128727,COc1c(con1)CO,2.76689,1.24478,0.86788,3.1651,67.58,-0.246,0.0064,0.2525,1279.4552,0.123522,-474.999053,-474.990166,-474.989222,-475.033551,30.957,-1559.7890811561,-1568.432390122,-1577.322310125,-1451.418276856 -gdb_128728,COC1=NOC=CC1=N,2.64272,1.64077,1.01877,1.8423,73.83,-0.2322,-0.0418,0.1904,1107.1903,0.113054,-453.913283,-453.905499,-453.904555,-453.945781,28.845,-1494.039315645,-1502.486214294,-1510.783138292,-1391.0468909841 -gdb_128729,COc1c(=O)ccon1,2.65509,1.64045,1.02049,2.4787,68.29,-0.2502,-0.0579,0.1923,1089.2134,0.100686,-473.808836,-473.801159,-473.800215,-473.84127,28.01,-1440.768821617,-1448.394310985,-1456.098238978,-1344.473800513 -gdb_128730,COC1=NOC=NC1=N,2.75598,1.64063,1.03513,1.7044,69.01,-0.2555,-0.0507,0.2048,1077.1228,0.101466,-469.975748,-469.968065,-469.967121,-470.008366,27.773,-1384.6324939861,-1392.253590791,-1399.9575187841,-1288.092744372 -gdb_128731,COc1c(=O)ncon1,2.76884,1.64545,1.03887,3.5019,63.47,-0.2647,-0.0688,0.1959,1058.2298,0.08899,-489.868418,-489.860836,-489.859892,-489.901009,26.96,-1329.5528915111,-1336.348813981,-1343.459745969,-1239.733763287 -gdb_128732,COc1c(non1)C#C,2.40573,1.56821,0.9551,3.5187,69.58,-0.2637,-0.0583,0.2054,1144.2116,0.087695,-452.659232,-452.651243,-452.650299,-452.692147,28.56,-1334.9626466,-1341.5038004161,-1348.6147324041,-1245.602854964 -gdb_128733,COc1c(non1)C#N,2.42352,1.56615,0.95714,4.1214,63.88,-0.2944,-0.0855,0.2089,1120.3904,0.077255,-468.758382,-468.750731,-468.749787,-468.791136,26.562,-1248.575992606,-1254.440064211,-1260.958000194,-1165.492545988 -gdb_128734,COc1c(non1)C=O,2.80873,1.33487,0.91006,4.8394,63.04,-0.2778,-0.092,0.1859,1183.0847,0.087748,-489.832024,-489.823999,-489.823055,-489.865349,27.439,-1306.715328965,-1313.233264948,-1320.344196936,-1217.356792347 -gdb_128735,COc1c(non1)CN,2.06348,1.67628,0.96998,4.3388,67.26,-0.2503,-0.0309,0.2194,1184.7681,0.124264,-471.145526,-471.136738,-471.135794,-471.179643,30.832,-1490.827097074,-1499.531901922,-1508.421821925,-1381.857021679 -gdb_128736,COc1c(non1)CO,2.19243,1.52266,0.95896,2.0465,64.08,-0.2673,-0.0389,0.2284,1186.9706,0.111751,-491.024456,-491.01585,-491.014906,-491.058663,29.91,-1427.125520939,-1435.055979681,-1443.352903679,-1324.949485487 -gdb_128737,COc1c(non1)OC,2.91523,1.3131,0.91581,2.6982,64.97,-0.2491,-0.0226,0.2265,1229.6784,0.111376,-491.020248,-491.011682,-491.010738,-491.053965,29.757,-1424.484963067,-1432.440522169,-1440.737446167,-1322.001448205 -gdb_128738,COC1=NON=CC1=N,2.71444,1.61163,1.01773,1.0057,71.02,-0.2525,-0.0736,0.1789,1091.5675,0.100357,-469.923926,-469.916171,-469.915227,-469.9565,28.269,-1352.113722588,-1359.689638745,-1367.393566738,-1255.546362578 -gdb_128739,COc1c(=O)cnon1,2.727,1.61108,1.01928,1.6814,65.55,-0.2641,-0.0917,0.1723,1074.2075,0.087943,-489.815499,-489.807853,-489.806909,-489.847999,27.456,-1296.34574274,-1303.101504634,-1310.2124366221,-1206.469511197 -gdb_128740,COC1=NON=NC1=N,2.81771,1.60652,1.02982,2.0856,67.45,-0.2689,-0.0908,0.1781,1066.0854,0.087543,-485.958089,-485.95026,-485.949316,-485.991047,27.971,-1224.947141211,-1231.587441449,-1238.698373437,-1134.998118624 -gdb_128741,COc1c(=O)nnon1,2.82624,1.61132,1.03294,3.7065,61.99,-0.2689,-0.1097,0.1591,1048.0998,0.074911,-505.846711,-505.83895,-505.838006,-505.879667,27.299,-1167.3273823041,-1173.12180041,-1179.639736393,-1084.114668832 -gdb_128742,COC1CN2N=CC=C12,3.86186,1.2516,0.99818,2.9558,75.98,-0.2418,0.0227,0.2645,1172.1836,0.137707,-417.974915,-417.967097,-417.966152,-418.007906,28.48,-1669.047183182,-1679.250479522,-1688.732768021,-1553.249182358 -gdb_128743,COC1CN2N=CN=C12,3.87186,1.28696,1.02007,3.0002,71.16,-0.2593,0.0103,0.2697,1136.6808,0.126158,-434.032804,-434.0251,-434.024156,-434.065812,27.396,-1556.768880339,-1566.154532452,-1575.044452455,-1447.358921135 -gdb_128744,COC1CN2N=NC=C12,3.91015,1.2493,0.99958,5.0149,71.89,-0.2579,0.003,0.2609,1151.5241,0.125571,-434.008798,-434.001119,-434.000175,-434.041641,27.616,-1541.704899285,-1551.1062391231,-1559.996159126,-1432.1914010961 -gdb_128745,COC=Nc1ccn[nH]1,7.11596,0.73186,0.6676,4.6258,81.64,-0.2127,-0.023,0.1897,1619.4652,0.125163,-434.080565,-434.07187,-434.070926,-434.116106,29.809,-1586.739337688,-1595.5031283821,-1604.393048385,-1478.918858781 -gdb_128746,COC=Nc1ccno1,6.74521,0.77783,0.70053,2.8058,79.35,-0.2283,-0.0425,0.1857,1541.4246,0.112098,-453.934928,-453.926464,-453.92552,-453.96984,28.76,-1507.6217479501,-1515.6419404791,-1523.938864477,-1406.144130015 -gdb_128747,COC=Nc1cnn[nH]1,7.16694,0.73295,0.67309,6.125,76.56,-0.2295,-0.0341,0.1955,1589.4837,0.113148,-450.115401,-450.10692,-450.105976,-450.150207,28.764,-1459.9950698681,-1468.003967235,-1476.300891233,-1358.0907458131 -gdb_128748,COC=Nc1cnno1,7.10967,0.76751,0.69581,5.2897,75.46,-0.2442,-0.0597,0.1845,1526.4136,0.099491,-469.975843,-469.967355,-469.966411,-470.011266,28.349,-1384.692107341,-1391.808059401,-1399.511987394,-1289.912520472 -gdb_128749,COC=Nc1c[nH]nc1,6.75535,0.72966,0.66675,1.63,79.75,-0.2091,-0.0017,0.2074,1621.5264,0.125109,-434.074089,-434.065442,-434.064498,-434.108926,29.928,-1582.6755894041,-1591.46950053,-1600.359420533,-1474.4133441611 -gdb_128750,COC=Nc1c[nH]nn1,6.91931,0.76031,0.68804,0.791,76.43,-0.221,-0.0115,0.2095,1559.3789,0.113169,-450.117452,-450.108983,-450.108039,-450.152319,28.832,-1461.2820908271,-1469.298518302,-1477.5954423,-1359.416044821 -gdb_128751,COC=Nc1cnoc1,6.71837,0.72283,0.6712,5.2695,74.16,-0.2312,-0.0211,0.2101,1603.2258,0.112,-453.922794,-453.914391,-453.913447,-453.957296,28.806,-1500.0075537441,-1508.0660243221,-1516.3629483201,-1398.272657119 -gdb_128752,COC=Nc1conn1,6.956,0.75379,0.68306,3.3031,73.11,-0.2366,-0.0371,0.1995,1549.5002,0.099524,-469.972198,-469.963803,-469.962859,-470.006981,28.315,-1382.404837036,-1389.579147433,-1397.283075426,-1287.223644407 -gdb_128753,COC=Nc1ncno1,7.32593,0.77269,0.70211,5.5832,72.31,-0.2542,-0.0537,0.2006,1519.4264,0.100811,-470.00023,-469.991862,-469.990917,-470.036633,27.403,-1399.995169324,-1407.186422464,-1414.889722948,-1305.830541275 -gdb_128754,COC=Nc1cc[nH]n1,6.63119,0.7613,0.69211,2.8125,79.32,-0.213,-0.0051,0.2079,1579.3284,0.12517,-434.079978,-434.071378,-434.070434,-434.114514,29.941,-1586.370989905,-1595.194393954,-1604.084313957,-1477.919864453 -gdb_128755,COC=Nc1cn[nH]n1,7.02614,0.75357,0.68711,3.5117,75.31,-0.2284,-0.0233,0.2051,1563.6873,0.113741,-450.12137,-450.112904,-450.11196,-450.156238,28.618,-1463.740671089,-1471.758981091,-1480.055905089,-1361.875252592 -gdb_128756,COC=Nc1ccon1,6.64074,0.75925,0.69645,2.4845,74.33,-0.2431,-0.0247,0.2184,1557.3197,0.112199,-453.930432,-453.922066,-453.921122,-453.964871,28.732,-1504.800467486,-1512.882155897,-1521.179079895,-1403.0260377941 -gdb_128757,COC=Nc1ncon1,6.90037,0.76877,0.70926,3.2396,69.67,-0.2565,-0.035,0.2215,1518.0566,0.100841,-469.994146,-469.985984,-469.98504,-470.028392,27.452,-1396.177404568,-1403.497924562,-1411.2018525551,-1300.659239606 -gdb_128758,COC=Nc1cnon1,6.96494,0.74919,0.68916,4.7612,70.68,-0.2585,-0.0497,0.2088,1547.8073,0.100079,-469.95437,-469.946096,-469.945151,-469.988911,27.831,-1371.217606584,-1378.4678455701,-1386.171146054,-1275.884556777 -gdb_128759,COC=Nc1nnon1,7.15905,0.75969,0.70072,5.7164,67.03,-0.272,-0.0683,0.2037,1510.8167,0.087693,-485.997542,-485.989373,-485.988428,-486.031843,27.17,-1249.704253788,-1256.131200966,-1263.241505445,-1160.597975788 -gdb_128760,Cc1cn[nH]c1COC,3.12458,1.05297,0.80358,3.5591,79.37,-0.2224,0.0285,0.251,1434.8146,0.159625,-419.222007,-419.212508,-419.211563,-419.257526,33.095,-1823.7570170961,-1834.6825762951,-1845.350856804,-1696.1743972521 -gdb_128761,Cc1cnoc1COC,3.19252,1.09548,0.84626,3.4015,75.84,-0.2437,-0.0066,0.2371,1359.9398,0.146551,-439.07234,-439.063081,-439.062137,-439.107572,32.122,-1742.1105660881,-1752.2981747031,-1762.374086716,-1621.0854152941 -gdb_128762,Cc1c([nH]nn1)COC,3.3051,1.03554,0.80339,5.4754,75.54,-0.2376,0.0085,0.2461,1416.9475,0.147389,-435.261298,-435.251894,-435.250949,-435.297185,32.15,-1699.8083018711,-1709.9042941721,-1719.979578676,-1578.8339793061 -gdb_128763,Cc1c(onn1)COC,3.34661,1.09645,0.84053,4.655,72.35,-0.255,-0.0306,0.2244,1338.4345,0.133783,-455.116993,-455.107655,-455.106711,-455.152858,31.766,-1621.526554121,-1630.7754092721,-1640.2583252801,-1507.275990491 -gdb_128764,Cc1c(cn[nH]1)COC,3.23025,1.06562,0.84091,2.5381,79.32,-0.2264,0.0238,0.2502,1384.5829,0.159747,-419.222391,-419.212981,-419.212037,-419.257464,33.101,-1823.9979805521,-1834.9793880521,-1845.64829607,-1696.1354916941 -gdb_128765,Cc1c(nn[nH]1)COC,3.25722,1.09442,0.8512,4.1012,75.54,-0.2411,0.0035,0.2446,1350.7135,0.147693,-435.261093,-435.251881,-435.250937,-435.295989,32.115,-1699.6796625261,-1709.8961365551,-1719.972048568,-1578.0834785421 -gdb_128766,Cc1c(cno1)COC,3.15863,1.01777,0.80556,3.9748,76.06,-0.2482,-0.0055,0.2427,1425.7486,0.146302,-439.074842,-439.065511,-439.064567,-439.110693,32.158,-1743.6805936061,-1753.8230215731,-1763.898933586,-1623.0438708831 -gdb_128767,Cc1c(nno1)COC,3.31526,1.0922,0.84868,4.2979,72.15,-0.2569,-0.0319,0.225,1335.163,0.134106,-455.119236,-455.110092,-455.109148,-455.154136,31.591,-1622.9340568081,-1632.3046487051,-1641.7875647131,-1508.0779469931 -gdb_128768,COCc1c(cn[nH]1)N,3.2072,1.05048,0.80752,3.5067,76.45,-0.1924,0.0285,0.221,1404.6732,0.148651,-435.264566,-435.255175,-435.254231,-435.299791,33.017,-1701.859001283,-1711.9631512011,-1722.039063214,-1580.4692677601 -gdb_128769,COCc1c(cno1)N,3.39321,1.10849,0.85707,3.8288,72.7,-0.207,-0.0027,0.2043,1318.5738,0.136013,-455.117803,-455.108906,-455.107962,-455.152118,31.72,-1622.034836411,-1631.560423031,-1641.043339039,-1506.811633831 -gdb_128770,COCc1c(nn[nH]1)N,3.42669,1.03181,0.80591,5.0851,72.52,-0.2078,0.0089,0.2167,1387.986,0.13682,-451.307598,-451.298491,-451.297547,-451.342738,31.791,-1580.257797227,-1589.6509794481,-1599.1338954561,-1465.192099406 -gdb_128771,COCc1c(nno1)N,3.4966,1.11412,0.86348,4.9773,69.3,-0.2168,-0.0293,0.1875,1291.2732,0.123516,-471.164249,-471.155405,-471.15446,-471.198625,31.143,-1502.575948081,-1511.245612425,-1520.134904919,-1393.7683975171 -gdb_128772,COCc1cn[nH]c1N,3.50384,1.08032,0.85134,3.0396,75.84,-0.1961,0.0406,0.2366,1340.5225,0.149198,-435.270495,-435.261445,-435.260501,-435.304592,32.815,-1705.579502144,-1715.897632631,-1725.973544644,-1583.481938469 -gdb_128773,COCc1c([nH]nn1)N,3.49362,1.11019,0.86413,4.6479,72.24,-0.2108,0.0171,0.2279,1306.3304,0.137001,-451.308683,-451.299791,-451.298847,-451.342794,31.861,-1580.938644492,-1590.4667411481,-1599.9496571561,-1465.2272399101 -gdb_128774,COCc1cnoc1N,3.56441,1.08175,0.85486,4.3278,72.49,-0.2091,0.0142,0.2233,1320.5665,0.136113,-455.128374,-455.119594,-455.11865,-455.162313,31.702,-1628.6682340501,-1638.2672392231,-1647.7501552311,-1513.209088086 -gdb_128775,COCc1c(onn1)N,3.50953,1.11097,0.86848,5.0737,69.64,-0.2224,-0.0137,0.2087,1287.4529,0.123235,-471.173581,-471.164711,-471.163767,-471.207591,31.65,-1508.4318620691,-1517.0852111791,-1525.9751311821,-1399.3946432111 -gdb_128776,COCc1c(cn[nH]1)O,3.24858,1.05187,0.80892,2.2105,72.28,-0.2066,0.0255,0.2321,1382.9856,0.136221,-455.142219,-455.133084,-455.13214,-455.177172,32.028,-1637.3560961551,-1646.732335633,-1656.215251641,-1522.533244317 -gdb_128777,COCc1c(nn[nH]1)O,3.48017,1.03181,0.8083,4.0921,68.56,-0.2226,0.0022,0.2248,1365.5827,0.124603,-471.187578,-471.178841,-471.177897,-471.222233,30.57,-1517.2151055421,-1525.951913349,-1534.841833352,-1408.582629989 -gdb_128778,Cc1cc([nH]n1)COC,4.44233,0.88026,0.84479,1.9959,79.05,-0.2343,0.0217,0.256,1449.2702,0.159734,-419.225284,-419.215899,-419.214955,-419.260427,33.19,-1825.8133640891,-1836.810459314,-1847.479367332,-1697.994800861 -gdb_128779,Cc1cc(on1)COC,4.83875,0.82452,0.71393,2.9015,76.44,-0.2473,0.0001,0.2474,1587.4117,0.146193,-439.077069,-439.067755,-439.066811,-439.112288,32.338,-1745.0780561491,-1755.231151769,-1765.307063782,-1624.044747738 -gdb_128780,COCc1cc(n[nH]1)N,6.60945,0.77986,0.70884,2.8176,76.82,-0.1962,0.0338,0.23,1581.1864,0.148817,-435.273743,-435.264539,-435.263594,-435.308392,33.05,-1707.6176513761,-1717.8391454771,-1727.914429981,-1585.8664726691 -gdb_128781,COCc1cc(no1)N,4.92331,0.83122,0.7182,2.8901,72.87,-0.2259,0.0084,0.2343,1543.0114,0.135624,-455.126344,-455.117336,-455.116392,-455.161049,32.021,-1627.3943907801,-1636.8503239011,-1646.3332399091,-1512.41591671 -gdb_128782,COCc1cc(n[nH]1)O,4.57944,0.88733,0.84727,1.6613,71.05,-0.2189,0.0196,0.2385,1379.2724,0.136849,-455.153802,-455.145064,-455.14412,-455.187903,31.677,-1644.6245329021,-1654.249893453,-1663.732809461,-1529.2670433961 -gdb_128783,COCc1cc(no1)O,5.02239,0.82918,0.71812,2.1992,68.65,-0.2468,0.0001,0.2469,1517.1512,0.123379,-475.004801,-474.99613,-474.995186,-475.039314,30.574,-1563.3960028881,-1572.1748537981,-1581.064773801,-1455.0346112231 -gdb_128784,Cn1c(ccn1)COC,3.43073,1.09692,0.87911,3.1677,79.97,-0.2355,0.0163,0.2517,1340.6034,0.15982,-419.21619,-419.206945,-419.206001,-419.250925,32.512,-1820.1067972431,-1831.1917437281,-1841.860651746,-1692.032210343 -gdb_128785,Cn1cc(cn1)COC,4.53276,0.84086,0.72134,1.8624,80.34,-0.2262,0.0269,0.2531,1583.4313,0.159383,-419.214345,-419.204796,-419.203852,-419.250766,32.649,-1818.949043138,-1829.8432268871,-1840.512134905,-1691.9324364121 -gdb_128786,Cn1cc(nn1)COC,4.80325,0.84797,0.73069,3.5331,76.27,-0.243,0.0062,0.2492,1551.359,0.147351,-435.254234,-435.244898,-435.243954,-435.289909,31.772,-1695.375578295,-1705.514241208,-1715.590153221,-1574.268223822 -gdb_128787,COCc1cncnn1,5.11117,0.9481,0.80788,3.0693,73.67,-0.2357,-0.0701,0.1656,1373.1315,0.124715,-434.059192,-434.050926,-434.049982,-434.093574,28.646,-1573.327587831,-1582.3605798861,-1591.250499889,-1464.7798259931 -gdb_128788,COCc1cnncn1,5.17642,0.93811,0.80219,4.2013,73.61,-0.2349,-0.0692,0.1657,1379.6971,0.124729,-434.060338,-434.052108,-434.051163,-434.094359,28.618,-1574.046713145,-1583.102295524,-1591.991588018,-1465.272420558 -gdb_128789,Cn1c(cnn1)COC,3.4156,1.03851,0.80857,5.7617,75.43,-0.2451,0.0064,0.2515,1400.9247,0.147365,-435.251,-435.241733,-435.240789,-435.286265,31.684,-1693.346214189,-1703.528175223,-1713.604087236,-1571.981581026 -gdb_128790,COCc1cnnnn1,5.2851,0.94004,0.80619,5.7735,69.87,-0.254,-0.0881,0.1659,1355.9571,0.111035,-450.053941,-450.045574,-450.04463,-450.088209,28.583,-1421.4283667281,-1429.508800121,-1437.805724119,-1319.1864428311 -gdb_128791,Cc1c(c[nH]n1)COC,3.23522,1.01407,0.78341,1.7415,78.84,-0.2271,0.0337,0.2608,1457.0768,0.159287,-419.222632,-419.213099,-419.212155,-419.258326,33.377,-1824.149210221,-1835.053434114,-1845.722342132,-1696.6764044521 -gdb_128792,COCc1c[nH]nc1N,3.46254,1.08253,0.86026,2.2306,75.93,-0.1964,0.034,0.2304,1336.2615,0.149141,-435.273937,-435.264919,-435.263975,-435.307957,32.941,-1707.739388122,-1718.077598897,-1728.15351091,-1585.5935062541 -gdb_128793,COCc1c[nH]nc1O,3.41112,1.01181,0.78806,1.1249,71.41,-0.2153,0.0326,0.2479,1406.6394,0.136273,-455.151385,-455.142317,-455.141373,-455.187091,31.985,-1643.1078436491,-1652.52612623,-1662.009042238,-1528.7575060881 -gdb_128794,Cc1c(con1)COC,3.24548,1.01088,0.78213,3.9654,74.8,-0.2488,0.0004,0.2492,1443.6764,0.146367,-439.073813,-439.064563,-439.063619,-439.108908,32.212,-1743.034886845,-1753.2281430411,-1763.3040550541,-1621.923767318 -gdb_128795,COCc1conc1N,3.49678,1.08093,0.85917,4.1486,71.75,-0.2269,0.0054,0.2324,1319.072,0.136359,-455.126509,-455.11782,-455.116876,-455.160293,31.576,-1627.4979297651,-1637.154038257,-1646.636954265,-1511.9415199061 -gdb_128796,COCc1conc1O,3.42338,1.00982,0.78751,2.8043,67.57,-0.2525,0.0012,0.2536,1392.2299,0.123583,-475.001981,-474.993318,-474.992374,-475.036503,30.484,-1561.6264275081,-1570.41029849,-1579.300218493,-1453.270683424 -gdb_128797,Cc1nc([nH]n1)COC,6.57785,0.80402,0.72623,3.1825,75.43,-0.2442,0.0229,0.2671,1568.7528,0.14787,-435.292671,-435.283265,-435.282321,-435.328733,32.115,-1719.495141728,-1729.589879011,-1739.665791024,-1598.630633238 -gdb_128798,Cc1nc(on1)COC,6.08017,0.80788,0.74645,2.3206,72.26,-0.271,-0.022,0.249,1542.8617,0.134763,-455.142086,-455.13295,-455.132006,-455.177387,31.134,-1637.2726374581,-1646.648249427,-1656.131165435,-1522.668158752 -gdb_128799,COCc1[nH]nc(n1)N,6.67813,0.8106,0.73018,2.7143,71.91,-0.2069,0.027,0.2339,1523.0863,0.13743,-451.343569,-451.334555,-451.33361,-451.378344,31.84,-1602.829923466,-1612.2814640241,-1621.7637525231,-1487.53518486 -gdb_128800,COCc1nc(no1)N,4.59433,0.93787,0.8932,2.7505,67.31,-0.2406,-0.0144,0.2262,1323.243,0.12444,-471.194654,-471.185927,-471.184982,-471.229303,30.827,-1521.655359226,-1530.398442123,-1539.2877346171,-1413.019118619 -gdb_128801,COCc1[nH]nc(n1)O,6.72924,0.81083,0.7303,4.3403,67.44,-0.2291,0.0179,0.247,1494.5217,0.125116,-471.221123,-471.212394,-471.21145,-471.256028,30.429,-1538.264894947,-1547.0067228261,-1555.8966428291,-1429.7892966441 -gdb_128802,COCc1nc(no1)O,4.68619,0.93709,0.88778,3.3666,63.08,-0.2668,-0.0253,0.2415,1300.588,0.11213,-491.069317,-491.060905,-491.059961,-491.103709,29.357,-1455.2762021881,-1463.328397676,-1471.625321674,-1353.216255901 -gdb_128803,COCc1nccnn1,3.76075,1.14841,0.99235,1.7616,73.17,-0.2406,-0.0763,0.1643,1198.4957,0.124864,-434.056205,-434.048013,-434.047069,-434.090571,28.59,-1571.453218448,-1580.532646169,-1589.422566172,-1462.895416466 -gdb_128804,Cn1c(ncn1)COC,2.81403,1.31806,1.06252,2.1766,73.68,-0.2557,0.0013,0.257,1174.975,0.148865,-435.280889,-435.271923,-435.270978,-435.315386,31.218,-1712.10183069,-1722.4726719331,-1732.547956437,-1590.255270615 -gdb_128805,COCc1ncnnn1,3.92571,1.14679,0.98039,1.8255,68.99,-0.2571,-0.0967,0.1604,1182.2985,0.112261,-450.080505,-450.072288,-450.071343,-450.114812,28.092,-1438.0975158041,-1446.272075547,-1454.568372036,-1335.880064758 -gdb_128806,Cn1ccc(n1)COC,5.67442,0.79632,0.72245,1.5807,80.89,-0.2319,0.0249,0.2569,1600.1855,0.159244,-419.216535,-419.207002,-419.206058,-419.252854,32.741,-1820.323287848,-1831.227511741,-1841.896419759,-1693.242675204 -gdb_128807,Cn1cnc(n1)COC,5.29411,0.82352,0.75747,2.6745,76.41,-0.2486,0.009,0.2576,1542.7527,0.148111,-435.278402,-435.269171,-435.268226,-435.313828,31.436,-1710.541215807,-1720.745767165,-1730.8210516691,-1589.277611593 -gdb_128808,Cn1ncc(n1)COC,6.27641,0.79609,0.72229,1.1948,76.67,-0.2458,0.0013,0.2471,1576.4266,0.147781,-435.260237,-435.250842,-435.249898,-435.296807,31.51,-1699.142514822,-1709.244154704,-1719.320066717,-1578.596780904 -gdb_128809,Cn1nc(nn1)COC,4.51413,0.94679,0.87094,2.2111,71.84,-0.2596,-0.0253,0.2343,1365.3486,0.136181,-451.300196,-451.291188,-451.290244,-451.335384,30.498,-1575.612975609,-1585.068281221,-1594.551197229,-1460.57739822 -gdb_128810,COCc1[nH]c(=O)[nH]n1,4.57294,0.8887,0.76136,4.127,68.2,-0.2213,0.0127,0.234,1446.9531,0.12505,-471.235114,-471.226404,-471.22546,-471.269424,30.619,-1547.044373366,-1555.7981239161,-1564.6880439191,-1438.195407208 -gdb_128811,Cc1cc(n[nH]1)COC,4.6967,0.81751,0.71792,1.8971,80.47,-0.2304,0.0262,0.2566,1606.3465,0.159286,-419.224313,-419.214734,-419.21379,-419.260132,33.358,-1825.20405285,-1836.0794113291,-1846.748319347,-1697.8096857061 -gdb_128812,Cc1[nH]nc(n1)COC,4.757,0.83934,0.75272,2.5178,76.03,-0.248,0.0111,0.2592,1546.0713,0.147757,-435.288405,-435.278948,-435.278004,-435.324945,32.113,-1716.818188334,-1726.8809226581,-1736.956834671,-1596.253629146 -gdb_128813,COCc1cc([nH]n1)N,4.80526,0.82016,0.72111,2.3758,76.82,-0.2055,0.0364,0.2418,1564.4555,0.148428,-435.269562,-435.260207,-435.259263,-435.304578,33.264,-1704.994036247,-1715.120776489,-1725.196688502,-1583.4731533431 -gdb_128814,COCc1nc([nH]n1)N,3.58701,1.04157,0.85554,4.2351,71.4,-0.2273,0.0231,0.2503,1335.8009,0.1375,-451.338642,-451.32969,-451.328746,-451.373068,31.958,-1599.738186623,-1609.2286327391,-1618.7115487471,-1484.2244473761 -gdb_128815,COCc1cc([nH]n1)O,4.87043,0.82064,0.72027,2.042,72.11,-0.2169,0.0374,0.2543,1536.0977,0.135975,-455.147757,-455.138702,-455.137758,-455.182412,32.205,-1640.831240997,-1650.257681195,-1659.740597203,-1525.8213914771 -gdb_128816,Cc1c[nH]nc1COC,3.14195,1.10071,0.85828,1.4967,79.16,-0.2298,0.027,0.2568,1366.5413,0.15955,-419.221966,-419.212537,-419.211592,-419.256964,33.318,-1823.731289227,-1834.700774056,-1845.369054565,-1695.821737194 -gdb_128817,COCc1c(c[nH]n1)N,3.36338,1.10999,0.86768,1.3867,76.08,-0.1902,0.0299,0.2201,1327.1415,0.149068,-435.267789,-435.258745,-435.257801,-435.30179,33.035,-1703.88146279,-1714.203358331,-1724.279270344,-1581.7236582511 -gdb_128818,COCc1c(c[nH]n1)O,2.91411,1.30802,1.04886,1.4284,70.5,-0.2084,0.021,0.2294,1156.5612,0.137206,-455.146973,-455.138438,-455.137494,-455.180519,31.382,-1640.339273941,-1650.092018819,-1659.574934827,-1524.6335169401 -gdb_128819,Cc1c(n[nH]n1)COC,3.23626,1.10032,0.8628,1.2221,74.9,-0.2501,0.0027,0.2529,1342.2243,0.148048,-435.266782,-435.25754,-435.256595,-435.301737,32.091,-1703.249561227,-1713.447209986,-1723.52249449,-1581.6904002741 -gdb_128820,COCc1c(n[nH]n1)N,3.468,1.11468,0.87495,1.4651,71.85,-0.2098,0.0081,0.2179,1299.7267,0.137617,-451.317326,-451.308486,-451.307542,-451.351258,31.783,-1586.362204779,-1595.9229319031,-1605.4058479111,-1470.538476086 -gdb_128821,COCc1c(n[nH]n1)O,3.30817,1.08415,0.86489,0.9326,68.2,-0.2367,-0.0025,0.2342,1313.6481,0.124813,-471.191478,-471.182715,-471.181771,-471.226125,30.693,-1519.662390642,-1528.382883215,-1537.2728032181,-1411.0248950171 -gdb_128822,COCC1=NOC(=N)O1,3.94289,1.00077,0.93199,2.4487,65.06,-0.2584,-0.0239,0.2345,1270.4906,0.111509,-491.052698,-491.044308,-491.043364,-491.087077,29.227,-1444.8476301171,-1452.913630803,-1461.2105548011,-1342.7795262131 -gdb_128823,COCc1[nH]c(=O)on1,6.81389,0.79563,0.7189,6.6157,64.54,-0.2564,-0.0013,0.2552,1499.6222,0.111548,-491.084489,-491.075835,-491.074891,-491.119636,29.61,-1464.7967687361,-1472.697107046,-1480.994031044,-1363.2105917441 -gdb_128824,COCc1noc(=O)o1,6.77572,0.81484,0.7341,5.17,60.91,-0.2856,-0.0172,0.2683,1461.1272,0.099121,-510.957254,-510.948947,-510.948003,-510.991524,28.173,-1397.226599616,-1404.456130805,-1412.160058798,-1301.827661364 -gdb_128825,Cc1cc(no1)COC,4.87558,0.81855,0.7213,2.5883,76.67,-0.2487,-0.0037,0.245,1582.8681,0.146257,-439.077986,-439.068681,-439.067737,-439.113223,32.283,-1745.653481902,-1755.812225103,-1765.888137116,-1624.631468653 -gdb_128826,Cc1nc(no1)COC,4.86382,0.8454,0.75491,1.3988,72.12,-0.2621,-0.0197,0.2425,1522.2011,0.134725,-455.143026,-455.133849,-455.132905,-455.178351,31.137,-1637.8624959181,-1647.212380018,-1656.695296026,-1523.2730774281 -gdb_128827,COCc1cc(on1)N,5.0214,0.82206,0.72473,2.8724,73.42,-0.2151,0.0138,0.2289,1539.723,0.135488,-455.127767,-455.118752,-455.117808,-455.162291,32.214,-1628.2873360871,-1637.738876645,-1647.221792653,-1513.195282888 -gdb_128828,COCc1nc(on1)N,4.99502,0.8525,0.75979,2.0566,68.73,-0.2445,0.0018,0.2463,1477.2805,0.124247,-471.197729,-471.188961,-471.188017,-471.232013,30.967,-1523.584949401,-1532.302304429,-1541.192224432,-1414.719668009 -gdb_128829,Cc1conc1COC,3.17453,1.10022,0.85732,3.0227,74.92,-0.251,-0.0052,0.2458,1348.5657,0.146531,-439.072925,-439.063707,-439.062763,-439.107774,32.194,-1742.477658853,-1752.6909953371,-1762.7669073501,-1621.212172112 -gdb_128830,COCc1c(con1)N,3.39126,1.10886,0.86789,3.4845,71.95,-0.2106,-0.0015,0.2091,1309.2344,0.136167,-455.118542,-455.10978,-455.108836,-455.152368,31.761,-1622.498565562,-1632.1088658971,-1641.5917819051,-1506.9685110811 -gdb_128831,Cc1c(non1)COC,3.2533,1.10187,0.86222,4.4693,71.03,-0.2758,-0.0359,0.2399,1324.7411,0.134392,-455.101126,-455.092049,-455.091105,-455.135884,31.349,-1611.5698688181,-1620.982503818,-1630.465419826,-1496.624652725 -gdb_128832,COCc1c(non1)N,3.49133,1.11338,0.87415,5.079,68.03,-0.2411,-0.0277,0.2134,1283.6538,0.124183,-471.152745,-471.144165,-471.143221,-471.18648,30.804,-1495.357084545,-1504.192411265,-1513.082331268,-1386.147300712 -gdb_128833,COCCc1ccn[nH]1,5.61938,0.678,0.65604,2.3463,78.79,-0.2346,0.0238,0.2585,1732.0149,0.160492,-419.2186,-419.209468,-419.208524,-419.254293,32.037,-1821.619093933,-1832.7749489351,-1843.443856953,-1694.145660655 -gdb_128834,COCCc1ccno1,5.75733,0.69986,0.66321,2.6179,75.69,-0.2548,-0.0101,0.2447,1688.9133,0.1473,-439.071603,-439.062666,-439.061721,-439.106905,31.035,-1741.6480919551,-1752.037758468,-1762.113042972,-1620.6668667911 -gdb_128835,COCCc1cnn[nH]1,5.83319,0.67606,0.65291,4.5522,74.95,-0.2531,-0.0001,0.253,1711.1622,0.148366,-435.254513,-435.245528,-435.244584,-435.290001,31.032,-1695.550653306,-1705.909571878,-1715.985483891,-1574.3259546501 -gdb_128836,COCCc1cnno1,6.03332,0.69274,0.65778,3.6498,72.2,-0.2684,-0.0377,0.2307,1673.6237,0.134805,-455.113131,-455.104237,-455.103293,-455.148294,30.571,-1619.1031143631,-1628.6305835101,-1638.1134995181,-1504.4120394151 -gdb_128837,COCCc1c[nH]nc1,5.63814,0.66574,0.64195,2.1632,78.43,-0.2364,0.0233,0.2597,1755.4911,0.160459,-419.216416,-419.207276,-419.206332,-419.252016,32.087,-1820.2486142771,-1831.3994492071,-1842.068357225,-1692.7168226621 -gdb_128838,COCCc1c[nH]nn1,5.81598,0.68647,0.65525,3.8533,75,-0.2518,-0.0009,0.2509,1703.2327,0.148331,-435.255294,-435.246348,-435.245404,-435.290643,31.098,-1696.0407378351,-1706.4241292581,-1716.500041271,-1574.728815428 -gdb_128839,COCCc1cnoc1,5.72592,0.66309,0.6366,2.8733,74.58,-0.2576,-0.0117,0.2459,1742.5952,0.147366,-439.066373,-439.057459,-439.056515,-439.10164,30.989,-1738.3662198851,-1748.7703191051,-1758.846231118,-1617.3630319061 -gdb_128840,COCCc1conn1,5.84987,0.68079,0.65003,3.1909,71.45,-0.2626,-0.0399,0.2227,1693.9484,0.134766,-455.110599,-455.101724,-455.100779,-455.145791,30.562,-1617.5142615751,-1627.0536533931,-1636.535941892,-1502.841384388 -gdb_128841,COCCc1[nH]ncn1,6.14413,0.69451,0.65184,2.3519,74.41,-0.2581,0.0114,0.2694,1697.7968,0.149197,-435.283151,-435.274242,-435.273298,-435.318584,30.74,-1713.521256048,-1723.927865304,-1734.003777317,-1592.2620443971 -gdb_128842,COCCc1ncno1,6.69589,0.69961,0.64102,2.2484,70.71,-0.2644,-0.0243,0.2401,1684.6164,0.135587,-455.136956,-455.128072,-455.127128,-455.173736,29.965,-1634.0535162881,-1643.587260525,-1653.070176533,-1520.377123393 -gdb_128843,COCCc1cc[nH]n1,5.59226,0.68252,0.65904,2.7019,78.73,-0.2419,0.0239,0.2657,1727.3298,0.160344,-419.21906,-419.209929,-419.208985,-419.254811,32.167,-1821.9077480731,-1833.0642305841,-1843.733138602,-1694.4707103171 -gdb_128844,COCCc1nc[nH]n1,5.89666,0.70103,0.66495,3.0035,74.49,-0.249,0.009,0.2581,1682.4203,0.149025,-435.282661,-435.27377,-435.272825,-435.317905,30.846,-1713.2137766381,-1723.6316810561,-1733.70696556,-1591.8359657861 -gdb_128845,COCCc1cn[nH]n1,5.80743,0.68048,0.65815,0.9841,74.49,-0.2557,-0.0044,0.2514,1704.8493,0.148974,-435.260884,-435.251922,-435.250978,-435.296679,30.833,-1699.548513145,-1709.921864424,-1719.997776437,-1578.516459752 -gdb_128846,COCCc1n[nH]nn1,6.01077,0.69683,0.66763,2.0255,70.8,-0.2586,-0.0272,0.2314,1660.9959,0.136803,-451.30118,-451.292397,-451.291453,-451.336693,29.854,-1576.230444465,-1585.826939602,-1595.30985561,-1461.3988075011 -gdb_128847,COCCc1ccon1,5.77143,0.6798,0.6515,3.1756,74.85,-0.2588,-0.0097,0.2491,1714.6611,0.147285,-439.069548,-439.060653,-439.059709,-439.104723,31.073,-1740.35856096,-1750.7745828511,-1760.850494864,-1619.297642153 -gdb_128848,COCCc1ncon1,6.00817,0.6973,0.6621,1.8467,70.61,-0.2601,-0.0263,0.2338,1667.0751,0.135883,-455.134939,-455.126208,-455.125264,-455.169997,29.879,-1632.787830635,-1642.4175837491,-1651.9004997571,-1518.030867242 -gdb_128849,COCCc1cnon1,5.85583,0.67653,0.65123,3.6438,71.03,-0.2688,-0.0449,0.2238,1695.9638,0.135153,-455.093648,-455.084825,-455.08388,-455.129062,30.164,-1606.877356516,-1616.4493788021,-1625.9316673011,-1492.3437863271 -gdb_128850,COCCc1nnon1,6.0193,0.69397,0.66253,2.666,67.59,-0.2704,-0.0718,0.1986,1650.2379,0.12276,-471.138398,-471.129655,-471.128711,-471.173637,29.556,-1486.354212922,-1495.087255675,-1503.977175678,-1378.0882026251 -gdb_128851,COCCn1cccn1,3.7248,0.96562,0.85129,2.507,78.51,-0.2335,0.0289,0.2624,1402.7813,0.160479,-419.214999,-419.206141,-419.205197,-419.250424,31.422,-1819.359434024,-1830.6872264921,-1841.35613451,-1691.717828334 -gdb_128852,COCCn1ccnn1,4.0047,0.94915,0.82901,4.9661,74.51,-0.2508,0.0068,0.2576,1396.8205,0.148523,-435.252338,-435.24367,-435.242726,-435.287101,30.45,-1694.1858212311,-1704.743660156,-1714.819572169,-1572.5061785501 -gdb_128853,COCCn1cncn1,3.66906,0.98778,0.87579,3.8285,73.59,-0.2556,0.014,0.2696,1358.4316,0.149234,-435.277123,-435.268446,-435.267502,-435.312293,30.13,-1709.7386317961,-1720.29082314,-1730.366735153,-1588.314385278 -gdb_128854,COCCn1cnnc1,5.80283,0.69882,0.67788,5.799,73.67,-0.2498,0.0162,0.2661,1662.4305,0.148354,-435.262978,-435.254038,-435.253094,-435.298467,30.661,-1700.862516991,-1711.249673468,-1721.325585481,-1579.638445844 -gdb_128855,COCCn1cnnn1,3.96387,0.97045,0.84336,6.5279,70.04,-0.276,-0.0083,0.2677,1359.2709,0.136556,-451.293859,-451.285301,-451.284357,-451.328649,29.491,-1571.636451076,-1581.3741357381,-1590.8570517461,-1456.351125105 -gdb_128856,COCCn1nccn1,5.69867,0.73066,0.70682,1.2099,75.22,-0.26,-0.0029,0.2571,1621.1463,0.148812,-435.257035,-435.248174,-435.24723,-435.292743,30.33,-1697.133231004,-1707.569960692,-1717.645872705,-1576.046584328 -gdb_128857,COCCn1ncnn1,6.03343,0.72675,0.69892,3.0254,71.09,-0.2727,-0.0255,0.2472,1605.6236,0.136811,-451.296152,-451.287457,-451.286513,-451.331372,29.374,-1573.075329213,-1582.7270451421,-1592.2099611501,-1458.0598321121 -gdb_128858,COCCn1nnnn1,6.10925,0.72201,0.70233,4.8003,67.27,-0.2828,-0.0472,0.2356,1585.3322,0.123876,-467.317175,-467.30848,-467.307536,-467.352893,28.796,-1437.663279576,-1446.425815252,-1455.3157352551,-1329.3376559241 -gdb_128859,c1cn[nH]c1C#CC#N,9.45712,0.67836,0.63296,3.2907,89.23,-0.2578,-0.0755,0.1823,1598.2324,0.080291,-394.540463,-394.533178,-394.532234,-394.572991,25.997,-1385.181564361,-1391.2765592781,-1397.794495261,-1302.468348053 -gdb_128860,c1cnoc1C#CC#N,9.72472,0.68429,0.6393,4.3862,85.34,-0.2749,-0.0953,0.1796,1570.9912,0.066859,-414.385587,-414.378456,-414.377512,-414.418046,25.058,-1300.266418972,-1305.5694975311,-1311.494437509,-1224.2474686761 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-gdb_128913,c1c(n[nH]n1)CCC#N,7.14574,0.72423,0.67794,3.8305,71.25,-0.2782,-0.0205,0.2577,1541.3057,0.115227,-413.012242,-413.004191,-413.003246,-413.047301,27.86,-1531.9377217,-1540.217075446,-1548.513371935,-1430.448181094 -gdb_128914,c1conc1CCC#N,7.16567,0.7329,0.67034,4.7768,71.4,-0.2785,-0.0216,0.2569,1546.8081,0.11345,-416.821371,-416.81338,-416.812436,-416.855307,28.175,-1573.0395612,-1581.357192995,-1589.654116993,-1471.205518153 -gdb_128915,c1nc(no1)CCC#N,7.14244,0.73763,0.69271,4.1067,67.25,-0.3089,-0.0415,0.2674,1501.3133,0.10209,-432.885512,-432.877704,-432.876759,-432.919343,26.944,-1464.684444625,-1472.227730314,-1479.931030798,-1369.1618871001 -gdb_128916,c1c(non1)CCC#N,7.42164,0.72557,0.66634,2.2547,67.48,-0.3193,-0.0575,0.2618,1533.0849,0.10133,-432.843925,-432.836052,-432.835108,-432.877826,27.256,-1438.588227842,-1446.090725446,-1453.794653439,-1343.1095959471 -gdb_128917,C(Cc1nnon1)C#N,7.17263,0.73444,0.69241,1.2861,64.15,-0.3328,-0.0871,0.2456,1485.566,0.088965,-448.8871,-448.879282,-448.878337,-448.921141,26.612,-1317.076757573,-1323.724587919,-1330.834892398,-1228.063350905 -gdb_128918,c1cnn(c1)CCC#N,6.72758,0.76683,0.71908,3.7703,76.24,-0.2546,0.0028,0.2575,1497.7273,0.126577,-396.964896,-396.956842,-396.955898,-396.998972,28.603,-1650.83185193,-1659.998503402,-1668.888423405,-1542.34809601 -gdb_128919,c1cn(nn1)CCC#N,6.90275,0.76362,0.72199,3.7098,71.84,-0.2725,-0.0198,0.2527,1474.9116,0.114372,-412.999457,-412.991473,-412.990529,-413.033851,27.713,-1523.915019135,-1532.236415984,-1540.533339982,-1422.008185044 -gdb_128920,c1ncn(n1)CCC#N,7.05532,0.76244,0.71756,1.542,71.39,-0.2796,-0.0115,0.268,1476.2749,0.115278,-413.025673,-413.017805,-413.016861,-413.059523,27.317,-1540.365795079,-1548.759982972,-1557.05690697,-1438.117596092 -gdb_128921,c1nncn1CCC#N,6.90267,0.74047,0.70611,1.9889,70.74,-0.2637,-0.0079,0.2558,1498.7902,0.114553,-413.011392,-413.003409,-413.002464,-413.045461,27.737,-1531.40433905,-1539.726363408,-1548.022659897,-1429.293564534 -gdb_128922,c1nnnn1CCC#N,7.18573,0.75937,0.7181,2.7611,67.47,-0.2973,-0.0353,0.262,1457.7821,0.102403,-429.039288,-429.031452,-429.030508,-429.073333,26.735,-1400.30515877,-1407.830246698,-1415.534174691,-1304.556698005 -gdb_128923,c1cnn(n1)CCC#N,6.72599,0.77682,0.73844,3.6726,72.37,-0.2759,-0.0219,0.2541,1457.5237,0.115064,-413.007713,-412.999799,-412.998855,-413.041994,27.371,-1529.095733439,-1537.461055918,-1545.757979916,-1427.117990831 -gdb_128924,c1nnn(n1)CCC#N,7.16722,0.77117,0.73038,2.0566,68.09,-0.3052,-0.0437,0.2615,1443.5095,0.102935,-429.045362,-429.037598,-429.036654,-429.079331,26.438,-1404.116648436,-1411.686917012,-1419.390845005,-1308.320496987 -gdb_128925,C(Cn1nnnn1)C#N,7.27267,0.76715,0.73395,0.9648,64.15,-0.3343,-0.0657,0.2686,1423.4014,0.090036,-445.064522,-445.056782,-445.055838,-445.098766,25.855,-1267.535549532,-1274.231698071,-1281.342630059,-1178.289337025 -gdb_128926,c1[nH]c(=NCC#N)[nH]n1,3.75083,1.20691,0.96167,4.264,69.09,-0.2143,0.0083,0.2225,1146.5972,0.10288,-429.062754,-429.054802,-429.053857,-429.09596,28.416,-1415.030284964,-1422.482581848,-1430.185882332,-1318.755344148 -gdb_128927,c1[nH]c(=NCC#N)on1,4.31409,1.00216,0.91627,6.3377,66.22,-0.2463,-0.0184,0.228,1221.112,0.089957,-448.916998,-448.909194,-448.90825,-448.950822,27.306,-1335.838021655,-1342.494637127,-1349.605569115,-1246.688445534 -gdb_128928,C(C#N)N=c1[nH]nn[nH]1,3.81115,1.22883,0.95842,3.0437,65.62,-0.2358,-0.0297,0.2061,1122.2226,0.090412,-445.079793,-445.071945,-445.071,-445.112949,27.576,-1277.118239471,-1283.746617038,-1290.856921517,-1187.189297172 -gdb_128929,c1noc(=NCC#N)o1,4.35243,1.0237,0.93064,4.6943,61.88,-0.2759,-0.0358,0.2402,1189.7648,0.077478,-468.784158,-468.776649,-468.775705,-468.817934,25.8,-1264.75066459,-1270.703842473,-1277.221778456,-1182.30853217 -gdb_128930,C(C#N)N=c1onno1,4.33265,1.04315,0.93743,3.2043,58.65,-0.3037,-0.0886,0.2152,1160.6945,0.06437,-484.787021,-484.77951,-484.778566,-484.820939,25.404,-1117.943051513,-1123.005794125,-1128.930734103,-1041.967399338 -gdb_128931,c1cn[nH]c1NCC#N,6.98416,0.75096,0.70894,1.9403,72.45,-0.2422,0.0019,0.244,1498.6719,0.115136,-413.002554,-412.994425,-412.993481,-413.037112,28.59,-1525.858414508,-1534.088822552,-1542.38574655,-1424.054491893 -gdb_128932,c1cnoc1NCC#N,7.34137,0.78309,0.71488,2.839,70.52,-0.2296,-0.004,0.2255,1455.9052,0.101745,-432.861154,-432.853152,-432.852208,-432.89507,28.13,-1449.399580403,-1456.8211293461,-1464.525057339,-1353.930361143 -gdb_128933,N#CCNC1=CN=NO1,5.53162,0.69126,0.67336,4.3077,72.76,-0.2519,-0.0737,0.1783,1565.9518,0.087492,-448.934834,-448.925712,-448.924767,-448.970318,30.644,-1347.030272179,-1352.859830789,-1359.970135268,-1258.922360998 -gdb_128934,c1c(cn[nH]1)NCC#N,7.35433,0.7448,0.6805,3.5553,72.73,-0.2123,0.0091,0.2213,1522.9014,0.115069,-412.999939,-412.991831,-412.990887,-413.033777,28.958,-1524.217478473,-1532.461064206,-1540.757988204,-1421.961749378 -gdb_128935,c1c(nn[nH]1)NCC#N,7.58024,0.75349,0.69139,5.4929,69.23,-0.2277,-0.0112,0.2165,1488.653,0.102898,-429.04203,-429.034086,-429.033142,-429.075797,27.94,-1402.025788448,-1409.483105404,-1417.187033397,-1306.102880181 -gdb_128936,c1c(con1)NCC#N,7.47746,0.73879,0.67604,1.1495,68.82,-0.2356,-0.02,0.2155,1512.313,0.101915,-432.849516,-432.841651,-432.840707,-432.883029,27.845,-1442.096630661,-1449.604148337,-1457.30807633,-1346.374525274 -gdb_128937,c1c(nno1)NCC#N,3.82615,1.04982,0.92638,4.1305,63.92,-0.245,-0.0459,0.1991,1196.899,0.089691,-448.896144,-448.888407,-448.887463,-448.929754,27.185,-1322.751948969,-1329.450607544,-1336.561539532,-1233.468085922 -gdb_128938,c1nc(on1)NCC#N,7.15087,0.8011,0.73803,1.9098,65.6,-0.2567,-0.0129,0.2438,1408.8841,0.090514,-448.930434,-448.922596,-448.921651,-448.964632,26.888,-1344.269232579,-1350.904512745,-1358.014817224,-1255.354344824 -gdb_128939,c1c[nH]nc1NCC#N,7.27856,0.75619,0.69421,5.4532,72.91,-0.2164,0.0148,0.2312,1507.5702,0.115054,-413.008364,-413.00023,-412.999286,-413.042482,28.948,-1529.504241798,-1537.731512297,-1546.028436295,-1427.424215223 -gdb_128940,c1c(n[nH]n1)NCC#N,7.56452,0.75659,0.69438,2.9771,68.76,-0.2324,-0.0123,0.2202,1483.3727,0.103589,-429.04808,-429.040142,-429.039197,-429.081919,27.71,-1405.822217898,-1413.283299908,-1420.986600392,-1309.944490279 -gdb_128941,C(C#N)Nc1n[nH]nn1,7.641,0.7825,0.7192,3.9407,65.13,-0.2495,-0.0355,0.214,1428.0265,0.09151,-445.092252,-445.084481,-445.083537,-445.126078,26.761,-1284.936374102,-1291.613069862,-1298.72400185,-1195.427862833 -gdb_128942,c1conc1NCC#N,7.39265,0.75082,0.69245,4.1331,69.07,-0.246,-0.0158,0.2302,1493.2296,0.102068,-432.857999,-432.850107,-432.849163,-432.891887,27.743,-1447.419789508,-1454.910364441,-1462.614292434,-1351.932999996 -gdb_128943,c1nc(no1)NCC#N,7.63152,0.77806,0.71206,3.1469,64.79,-0.2574,-0.0282,0.2292,1439.7189,0.090614,-448.928589,-448.920862,-448.919918,-448.962167,26.759,-1343.111478474,-1349.816412139,-1356.927344127,-1253.807535139 -gdb_128944,c1c(non1)NCC#N,7.52752,0.75011,0.6916,2.4798,65.36,-0.263,-0.0516,0.2114,1473.6787,0.089869,-448.879543,-448.871737,-448.870792,-448.913509,26.901,-1312.33467206,-1318.990032514,-1326.100336993,-1223.274202217 -gdb_128945,C(C#N)Nc1nnon1,7.80074,0.77166,0.70776,1.2334,61.77,-0.2763,-0.0761,0.2002,1427.5413,0.077522,-464.928484,-464.920766,-464.919822,-464.962126,26.374,-1194.441418685,-1200.262819678,-1206.780755661,-1111.555009893 -gdb_128946,c1cn[nH]c1OCC#N,4.11991,1.04328,0.90823,3.5889,67.28,-0.2344,-0.0082,0.2262,1220.384,0.102624,-432.876868,-432.869078,-432.868134,-432.91043,27.733,-1459.260256829,-1466.81483768,-1474.518765673,-1363.568899383 -gdb_128947,c1cnoc1OCC#N,7.60288,0.8125,0.73744,2.0992,66.21,-0.2512,-0.0142,0.237,1402.9287,0.089175,-452.730796,-452.723061,-452.722117,-452.764532,26.744,-1379.8697006761,-1386.570241778,-1393.681173766,-1291.025093929 -gdb_128948,N#CCOC1=CN=NO1,7.76368,0.66999,0.61913,2.5319,69,-0.2633,-0.0831,0.1802,1609.8526,0.075041,-468.811025,-468.802217,-468.801272,-468.846441,29.053,-1281.609948893,-1286.747992585,-1293.265301059,-1200.196931233 -gdb_128949,c1c(cn[nH]1)OCC#N,7.52996,0.77149,0.70289,3.5038,68.83,-0.232,0.0014,0.2334,1469.4571,0.102452,-432.871731,-432.863869,-432.862924,-432.905384,27.732,-1456.0367430961,-1463.546143299,-1471.249443783,-1360.402488969 -gdb_128950,c1c(nn[nH]1)OCC#N,7.76971,0.79812,0.72705,4.9894,65.54,-0.2483,-0.0202,0.2281,1414.3766,0.090454,-448.916204,-448.908543,-448.907599,-448.949698,26.643,-1335.339779509,-1342.086128768,-1349.197060756,-1245.983125418 -gdb_128951,c1c(con1)OCC#N,7.62676,0.76629,0.69941,2.1045,65.01,-0.258,-0.0272,0.2308,1457.3402,0.089218,-452.719512,-452.711866,-452.710921,-452.752882,26.669,-1372.7888891201,-1379.545278523,-1386.655583002,-1283.714614079 -gdb_128952,c1c(nno1)OCC#N,7.80165,0.79236,0.72255,1.7085,62.06,-0.267,-0.0601,0.2068,1403.5333,0.076815,-468.765821,-468.758196,-468.757252,-468.799544,25.998,-1253.2440320571,-1259.124418896,-1265.642354879,-1170.7686416601 -gdb_128953,c1nc(on1)OCC#N,7.87484,0.82739,0.75226,2.2323,61.36,-0.2869,-0.0271,0.2598,1362.9516,0.077935,-468.795118,-468.787624,-468.786679,-468.82855,25.418,-1271.62816323,-1277.590753748,-1284.108062222,-1188.970167714 -gdb_128954,c1c[nH]nc1OCC#N,7.47828,0.80112,0.72687,5.9757,69.03,-0.2394,0.0105,0.2499,1435.4801,0.10245,-432.884392,-432.876537,-432.875593,-432.917837,27.869,-1463.981634545,-1471.495427311,-1479.199355304,-1368.216858546 -gdb_128955,c1[nH]nc(n1)OCC#N,7.73021,0.81624,0.7417,6.7249,64.57,-0.2591,-0.006,0.2531,1394.3434,0.091208,-448.94621,-448.938627,-448.937683,-448.979445,26.377,-1354.168814563,-1360.964109524,-1368.075041512,-1264.649635641 -gdb_128956,c1c(n[nH]n1)OCC#N,7.83856,0.7951,0.72514,3.8482,64.9,-0.2569,-0.0175,0.2394,1416.632,0.090971,-448.922156,-448.91448,-448.913535,-448.955552,26.573,-1339.074713077,-1345.811649701,-1352.92195418,-1249.656563104 -gdb_128957,C(C#N)Oc1n[nH]nn1,8.00473,0.81429,0.74253,4.0308,61.13,-0.2824,-0.0464,0.236,1373.1527,0.079024,-464.960772,-464.953324,-464.952379,-464.9941,25.311,-1214.702429277,-1220.6932577,-1227.210566174,-1131.618982659 -gdb_128958,c1conc1OCC#N,7.60713,0.79809,0.72557,3.7666,65.32,-0.2758,-0.0201,0.2557,1419.7513,0.089526,-452.73316,-452.72559,-452.724646,-452.766394,26.555,-1381.353131952,-1388.157212039,-1395.268144027,-1292.193515687 -gdb_128959,c1nc(no1)OCC#N,7.88407,0.8116,0.73925,3.8029,60.89,-0.2923,-0.0394,0.2529,1380.687,0.078162,-468.796234,-468.788852,-468.787908,-468.829359,25.263,-1272.328463274,-1278.3613348,-1284.879270783,-1189.4778224951 -gdb_128960,c1c(non1)OCC#N,7.85536,0.79025,0.72126,0.7621,61.62,-0.2946,-0.0577,0.2369,1406.6408,0.077293,-468.753192,-468.745721,-468.744776,-468.786413,25.706,-1245.319220896,-1251.296244121,-1257.813552595,-1162.528820981 -gdb_128961,C(C#N)Oc1nnon1,8.01753,0.80475,0.73471,2.1195,57.97,-0.3131,-0.0879,0.2252,1369.2235,0.064968,-484.794439,-484.787058,-484.786114,-484.827631,24.951,-1122.597913275,-1127.742232057,-1133.667172035,-1046.166689566 -gdb_128962,c1cc-2c[nH]nnc2c1,4.01322,1.68877,1.1886,4.0898,82.87,-0.2034,-0.0489,0.1545,949.3204,0.104791,-395.736155,-395.730125,-395.729181,-395.766353,24.69,-1507.637435675,-1516.297059875,-1524.000987868,-1410.091161625 -gdb_128963,c1ccc2c(c1)c[nH]n2,3.9509,1.65569,1.16675,2.4255,82.16,-0.2049,-0.0311,0.1738,978.5899,0.118244,-379.742868,-379.736899,-379.735955,-379.772981,24.846,-1660.454074936,-1670.0411574381,-1678.338081436,-1556.4770886541 -gdb_128964,c1cc2c[nH]nc2nc1,4.00257,1.71975,1.20291,4.3572,77.91,-0.2255,-0.0493,0.1761,940.8777,0.106712,-395.790949,-395.785175,-395.784231,-395.820948,23.638,-1542.021163821,-1550.841430325,-1558.545358318,-1444.35001548 -gdb_128965,c1cnc-2nn[nH]cc12,4.08219,1.7389,1.21945,6.3466,76.89,-0.2299,-0.063,0.1669,914.8858,0.093526,-411.791918,-411.786127,-411.785183,-411.821974,23.286,-1394.025048698,-1401.9454672961,-1409.056399284,-1302.767042337 -gdb_128966,c1cncc2c1c[nH]n2,4.09759,1.66216,1.18249,4.4952,77.33,-0.2208,-0.0474,0.1734,950.2815,0.1067,-395.788196,-395.782379,-395.781435,-395.818262,23.66,-1540.293631544,-1549.086915161,-1556.790843154,-1442.664526306 -gdb_128967,c1c-2cncc2nn[nH]1,4.13599,1.6831,1.19628,5.4533,77.16,-0.2158,-0.0706,0.1453,925.5944,0.093077,-411.781822,-411.775913,-411.774969,-411.812003,23.625,-1387.689717834,-1395.53609037,-1402.647022358,-1296.510150098 -gdb_128968,c1cncc2c1n[nH]c2,4.09993,1.66003,1.18161,3.7429,77.16,-0.223,-0.0464,0.1766,950.4767,0.10675,-395.789525,-395.783712,-395.782767,-395.819592,23.634,-1541.127591005,-1549.923384658,-1557.626685142,-1443.499113276 -gdb_128969,c1c2cncnc2n[nH]1,4.16196,1.72314,1.21861,5.0641,72.52,-0.245,-0.0645,0.1805,913.236,0.095101,-411.840413,-411.834758,-411.833814,-411.870395,22.545,-1424.456097653,-1432.4618574751,-1439.572789463,-1333.151655626 -gdb_128970,c1c2cnncc2c[nH]1,4.16839,1.61215,1.16253,7.2816,77.32,-0.216,-0.0434,0.1726,961.3139,0.105661,-395.766043,-395.760021,-395.759077,-395.796294,24.405,-1526.392424667,-1535.057068939,-1542.760996932,-1428.879408594 -gdb_128971,c1c2cnncc2n[nH]1,4.22123,1.65608,1.18944,6.3141,72.34,-0.2306,-0.0613,0.1693,928.6839,0.094294,-411.805425,-411.799658,-411.798714,-411.835532,22.924,-1402.500812761,-1410.436291575,-1417.547223563,-1311.274809359 -gdb_128972,c1cnc-2c[nH]nnc12,4.07498,1.73537,1.21707,3.0119,76.98,-0.2322,-0.0626,0.1696,915.1867,0.093619,-411.792777,-411.78699,-411.786046,-411.822832,23.251,-1394.564078929,-1402.487007563,-1409.597939551,-1303.305445059 -gdb_128973,c1cc2c(c[nH]n2)nc1,3.99101,1.71836,1.20118,1.4293,77.94,-0.2248,-0.0493,0.1755,941.2486,0.106733,-395.79058,-395.784808,-395.783864,-395.820579,23.638,-1541.789613,-1550.611134522,-1558.315062515,-1444.118464659 -gdb_128974,c1cnc2c(n1)c[nH]n2,4.03633,1.78302,1.23671,2.6577,74.08,-0.2422,-0.0716,0.1707,905.325,0.094887,-411.834549,-411.828946,-411.828002,-411.864443,22.592,-1420.776384877,-1428.814775167,-1435.925707155,-1329.416722058 -gdb_128975,c1c-2ncnc2nn[nH]1,4.14406,1.78607,1.24813,5.4468,70.78,-0.2671,-0.0779,0.1892,881.709,0.082358,-427.851108,-427.845541,-427.844597,-427.881038,21.886,-1282.563135064,-1289.734935425,-1296.252871408,-1197.603436536 -gdb_128976,c1c2c(cncn2)n[nH]1,4.14826,1.72296,1.21734,3.7225,72.73,-0.2414,-0.0655,0.1759,913.6341,0.095075,-411.8384,-411.832745,-411.831801,-411.868379,22.561,-1423.192922036,-1431.198681858,-1438.309613846,-1331.886597482 -gdb_128977,c1c[nH]nc-2nccc12,3.96247,1.73829,1.20825,5.1213,81.32,-0.2095,-0.058,0.1515,938.092,0.106236,-395.770519,-395.764673,-395.763729,-395.800557,23.981,-1529.201154951,-1537.9762408071,-1545.6801688,-1431.5544794611 -gdb_128978,c1c[nH]nc-2cncc12,4.02614,1.68103,1.18589,5.7491,81.73,-0.1934,-0.0672,0.1263,949.2347,0.105721,-395.756403,-395.750448,-395.749504,-395.786547,24.348,-1520.343237907,-1529.049925282,-1536.753853275,-1422.763078371 -gdb_128979,c1c[nH]nc-2ccnc12,3.95339,1.73519,1.20591,4.5015,80.61,-0.2091,-0.0584,0.1507,938.9256,0.106235,-395.769079,-395.76322,-395.762275,-395.799126,24.037,-1528.297541991,-1537.06447023,-1544.767770714,-1430.656514082 -gdb_128980,c1c[nH]nc-2ncnc12,4.01727,1.78623,1.23645,5.8296,74.68,-0.2441,-0.0715,0.1726,904.7312,0.095141,-411.83192,-411.826301,-411.825357,-411.86183,22.565,-1419.126663716,-1427.155013862,-1434.26594585,-1327.777041041 -gdb_128981,c1cnc-2n[nH]cnc12,3.99002,1.8017,1.24122,3.6738,76.2,-0.2269,-0.0754,0.1515,903.3778,0.094338,-411.818434,-411.812717,-411.811773,-411.84841,23.01,-1410.664077342,-1418.6309316061,-1425.741863594,-1319.355870261 -gdb_128982,c1c-2nc[nH]nc2cn1,4.0592,1.73934,1.2176,5.1366,76.59,-0.2099,-0.0856,0.1242,914.9714,0.093697,-411.802584,-411.79674,-411.795796,-411.832681,23.465,-1400.718059692,-1408.605220313,-1415.716152301,-1309.4857812 -gdb_128983,c1cnc-2nc[nH]nc12,3.98985,1.80061,1.24069,4.5883,75.71,-0.2253,-0.0757,0.1496,903.9191,0.094299,-411.817427,-411.8117,-411.810756,-411.847407,23.074,-1410.032175779,-1417.992754953,-1425.103686941,-1318.726478734 -gdb_128984,c1[nH]nc-2ncnc2n1,4.05444,1.85446,1.27245,5.0591,69.76,-0.2635,-0.0896,0.1738,870.0839,0.083182,-427.87866,-427.873166,-427.872221,-427.908508,21.627,-1299.852263032,-1307.06987155,-1313.587180024,-1214.841108766 -gdb_128985,c1ccc2c(c1)n[nH]n2,3.99191,1.70262,1.19355,0.1364,77.4,-0.2307,-0.05,0.1807,945.8113,0.106879,-395.785418,-395.779674,-395.77873,-395.815409,23.462,-1538.550411542,-1547.389503316,-1555.093431309,-1440.874243129 -gdb_128986,c1cc2c(nc1)n[nH]n2,4.04414,1.76849,1.23043,2.1677,73.1,-0.2572,-0.0679,0.1892,908.7326,0.095313,-411.832069,-411.82652,-411.825576,-411.861944,22.267,-1419.220162557,-1427.292438333,-1434.403370321,-1327.848577067 -gdb_128987,c1cncc2c1n[nH]n2,4.14466,1.70725,1.20917,2.1339,72.58,-0.248,-0.0668,0.1812,918.1903,0.095255,-411.829261,-411.823662,-411.822718,-411.859208,22.313,-1417.458117285,-1425.499017611,-1432.609949599,-1326.131712443 -gdb_128988,c1c2c(ncn1)n[nH]n2,4.20718,1.77187,1.24679,2.5625,67.92,-0.2624,-0.0849,0.1775,881.6476,0.083572,-427.878407,-427.872965,-427.872021,-427.908267,21.237,-1299.693503255,-1306.943742241,-1313.461678224,-1214.689879097 -gdb_128989,c1c2c(cnn1)n[nH]n2,4.27156,1.70086,1.21648,4.4069,67.8,-0.244,-0.0825,0.1615,897.083,0.082694,-427.84313,-427.837568,-427.836624,-427.87312,21.652,-1277.556868262,-1284.731806168,-1291.249742151,-1192.634820274 -gdb_128990,c1cnc2c(n1)n[nH]n2,4.08874,1.83544,1.26678,0.0707,69.19,-0.2584,-0.0902,0.1682,873.3862,0.083431,-427.874396,-427.869014,-427.86807,-427.904167,21.24,-1297.176564656,-1304.464454182,-1310.982390165,-1212.117092197 -gdb_128991,c1ccc2c(c1)cn[nH]2,3.99624,1.63533,1.16045,1.6794,80.9,-0.2196,-0.0262,0.1934,981.6409,0.118055,-379.750964,-379.744856,-379.743911,-379.781192,25.124,-1665.5343878,-1675.0342465511,-1683.33054304,-1561.629565053 -gdb_128992,c1cc2c(cn[nH]2)nc1,4.03751,1.69638,1.1945,3.4051,76.86,-0.2402,-0.0462,0.194,944.6438,0.106401,-395.797045,-395.791112,-395.790168,-395.827169,24.012,-1545.846458685,-1554.566951258,-1562.270879251,-1448.253748969 -gdb_128993,c1cncc2c1[nH]nc2,4.1431,1.64074,1.1753,2.16,75.93,-0.2376,-0.0386,0.1991,953.4611,0.106591,-395.797958,-395.792018,-395.791074,-395.828122,23.909,-1546.419374402,-1555.135474412,-1562.839402405,-1448.851765046 -gdb_128994,c1cncc2c1cn[nH]2,4.14343,1.6413,1.17561,0.896,76.21,-0.2336,-0.0444,0.1892,953.4592,0.106501,-395.795748,-395.789802,-395.788858,-395.825915,23.937,-1545.032579512,-1553.744914468,-1561.448842461,-1447.466852683 -gdb_128995,c1c2c(cn[nH]2)ncn1,4.19434,1.70092,1.21017,2.6422,71.78,-0.2547,-0.0635,0.1912,917.0892,0.094735,-411.844557,-411.838753,-411.837808,-411.874648,22.936,-1427.056494949,-1434.96875593,-1442.079060409,-1335.820451403 -gdb_128996,c1cc2cn[nH]c2nc1,4.05208,1.70104,1.19809,1.5641,76.63,-0.2405,-0.046,0.1945,942.6627,0.106665,-395.80321,-395.797342,-395.796398,-395.833288,23.804,-1549.71505167,-1558.476332328,-1566.180260321,-1452.09347654 -gdb_128997,c1cnc2c(n1)cn[nH]2,4.08593,1.76241,1.2313,1.4259,73.02,-0.2559,-0.0699,0.186,907.6373,0.094686,-411.844897,-411.839178,-411.838234,-411.87488,22.86,-1427.269848009,-1435.235447255,-1442.346379243,-1335.966033491 -gdb_128998,c1c2cn[nH]c2ncn1,4.20847,1.70542,1.21362,0.9728,71.31,-0.259,-0.0588,0.2003,915.08,0.095064,-411.852644,-411.846902,-411.845958,-411.882693,22.713,-1432.131160232,-1440.082326771,-1447.193258759,-1340.868761308 -gdb_128999,c1c-2cn[nH]nc2cn1,4.17133,1.68466,1.20001,3.1178,76.98,-0.2155,-0.0819,0.1336,923.1595,0.094016,-411.78819,-411.782395,-411.781451,-411.81829,23.135,-1391.685695146,-1399.603603708,-1406.714535696,-1300.455299181 -gdb_129000,c1cnc-2cn[nH]nc12,4.09569,1.7404,1.22139,2.4714,76.22,-0.2315,-0.0754,0.1561,912.7494,0.09448,-411.798701,-411.793007,-411.792063,-411.828688,22.845,-1398.281442245,-1406.262729216,-1413.373661204,-1306.980137763 -gdb_129001,c1c-2ncnc2n[nH]n1,4.16624,1.79012,1.25212,3.2251,70.45,-0.2683,-0.0902,0.1781,879.1718,0.083266,-427.858979,-427.853513,-427.852569,-427.888835,21.446,-1287.502258403,-1294.737437173,-1301.255373156,-1202.496124209 -gdb_129002,[N-]1[NH+]=CC=C2C=CN=C12,3.96247,1.73829,1.20825,5.1213,81.32,-0.2095,-0.058,0.1515,938.092,0.106236,-395.770519,-395.764673,-395.763729,-395.800557,23.981,-1529.201154951,-1537.9762408071,-1545.6801688,-1431.554479461 -gdb_129003,[N-]1[NH+]=CC=C2N=CC=C12,3.95339,1.73519,1.20591,4.5015,80.61,-0.2091,-0.0584,0.1507,938.9256,0.106235,-395.769079,-395.76322,-395.762275,-395.799126,24.037,-1528.297541991,-1537.06447023,-1544.767770714,-1430.656514082 -gdb_129004,[N-]1[NH+]=CC=C2N=CN=C12,4.01727,1.78623,1.23645,5.8296,74.68,-0.2441,-0.0715,0.1726,904.7313,0.095141,-411.83192,-411.826301,-411.825357,-411.86183,22.565,-1419.126663716,-1427.155013862,-1434.26594585,-1327.777041041 -gdb_129005,[N-]1[NH+]=CN=C2C=CN=C12,3.99002,1.8017,1.24122,3.6738,76.2,-0.2269,-0.0754,0.1515,903.3778,0.094338,-411.818434,-411.812717,-411.811773,-411.84841,23.01,-1410.664077342,-1418.6309316061,-1425.741863594,-1319.355870261 -gdb_129006,c1c-2[nH]ncnc2cn1,4.11132,1.72252,1.21392,3.3737,76.71,-0.2123,-0.1024,0.1099,916.142,0.093628,-411.7967,-411.79089,-411.789946,-411.826786,23.276,-1397.025796736,-1404.934292663,-1412.045224651,-1305.786615645 -gdb_129007,[N-]1[NH+]=CN=C2N=CN=C12,4.05394,1.85427,1.27231,5.0586,69.76,-0.2635,-0.0897,0.1738,870.1678,0.083174,-427.878668,-427.873174,-427.87223,-427.908515,21.628,-1299.857283104,-1307.074891622,-1313.592827605,-1214.845501329 -gdb_129008,c1ccc2c(c1)[nH]nn2,4.02562,1.6784,1.18454,3.898,76.82,-0.2419,-0.0432,0.1986,950.6081,0.105892,-395.786807,-395.780897,-395.779953,-395.816904,24.101,-1539.422021543,-1548.156946823,-1555.860874816,-1441.812369084 -gdb_129009,c1cncc2c1[nH]nn2,4.17221,1.68453,1.20002,4.0783,71.99,-0.2607,-0.057,0.2036,922.8984,0.094271,-411.831676,-411.825908,-411.824963,-411.861726,22.979,-1418.97355152,-1426.908402825,-1434.018707304,-1327.711780105 -gdb_129010,c1cncc2c1nn[nH]2,4.17814,1.6828,1.19963,2.2637,72.1,-0.2554,-0.0618,0.1936,923.0288,0.094267,-411.830191,-411.824434,-411.82349,-411.860233,22.945,-1418.041700655,-1425.983454559,-1433.094386547,-1326.774909168 -gdb_129011,c1cc2c([nH]nn2)nc1,4.07809,1.74565,1.2224,2.5498,72.47,-0.2629,-0.0627,0.2002,912.4659,0.094445,-411.836869,-411.831181,-411.830237,-411.866831,22.817,-1422.232205757,-1430.217257782,-1437.32818977,-1330.91521355 -gdb_129012,c1c2c([nH]nn2)ncn1,4.23474,1.75037,1.23847,1.8741,67.3,-0.2691,-0.077,0.1921,885.3946,0.08269,-427.883929,-427.878344,-427.8774,-427.913876,21.817,-1303.158607953,-1310.319113152,-1316.837049135,-1218.209577078 -gdb_129013,c1cc-2n[nH]nnc2c1,4.02445,1.7547,1.22193,1.8823,78.56,-0.2185,-0.0788,0.1397,914.6844,0.092805,-411.761946,-411.756083,-411.755139,-411.792034,23.708,-1375.21734895,-1383.0925869,-1390.203518888,-1283.979422877 -gdb_129014,c1cnc-2n[nH]nnc12,4.09208,1.80636,1.25317,0.8777,72.76,-0.2489,-0.0933,0.1556,880.651,0.081578,-427.81814,-427.812517,-427.811572,-427.848086,22.282,-1261.875418352,-1269.012078209,-1275.529386683,-1176.925759968 -gdb_129015,c1c-2n[nH]nnc2cn1,4.15422,1.74668,1.22966,3.0729,73.27,-0.232,-0.1025,0.1295,891.7707,0.080839,-427.803342,-427.797574,-427.796629,-427.833424,22.789,-1252.58954017,-1259.635211222,-1266.152519696,-1167.72522301 -gdb_129016,c1cnc-2nn[nH]nc12,4.08906,1.80808,1.25372,3.9345,72.43,-0.2479,-0.0937,0.1543,880.7669,0.081527,-427.815995,-427.810364,-427.80942,-427.845944,22.32,-1260.529411547,-1267.661051332,-1274.178987315,-1175.58163569 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-gdb_129333,c1c(nnnn1)NC=N,5.72602,0.98077,0.83735,4.1153,74.57,-0.2584,-0.0896,0.1687,1260.8995,0.090053,-445.059178,-445.051763,-445.050819,-445.091677,26.46,-1264.182141436,-1271.0822304,-1278.193162388,-1173.840925724 -gdb_129334,c1cnnc(n1)NC=N,4.49446,1.19062,0.94127,4.0996,76.62,-0.228,-0.0674,0.1606,1164.3205,0.103308,-429.055881,-429.048489,-429.047545,-429.088685,26.634,-1410.717415607,-1418.521117531,-1426.225045524,-1314.190216173 -gdb_129335,c1nc(nnn1)NC=N,4.62626,1.19257,0.94815,5.6027,71.88,-0.2471,-0.0835,0.1636,1138.0952,0.090896,-445.084159,-445.076778,-445.075834,-445.117044,25.937,-1279.857943765,-1286.779368035,-1293.890300023,-1189.758946527 -gdb_129336,N=C1[N-]N=C(NC=[NH2+])O1,6.94915,0.8444,0.75845,11.8935,102.94,-0.1549,-0.0728,0.0821,1411.1392,0.101063,-466.135691,-466.127441,-466.126497,-466.169037,30.005,-1324.123056134,-1331.387727827,-1339.09165582,-1227.679942906 -gdb_129337,N=C1[N-]C(NC=[NH2+])=NO1,7.12671,0.8444,0.75495,14.7548,76.64,-0.1517,-0.0825,0.0692,1406.4804,0.102277,-466.13463,-466.12658,-466.125636,-466.167732,29.39,-1323.457269085,-1330.847442578,-1338.551370571,-1226.861043661 -gdb_129338,N=CNC1=NOC(=N)O1,5.89269,0.99727,0.85292,4.5372,65.74,-0.2403,-0.0229,0.2174,1252.4606,0.089532,-486.04465,-486.036913,-486.035969,-486.077566,27.736,-1279.26494776,-1285.962978826,-1293.073910814,-1189.289569795 -gdb_129339,C(=N)Nc1noc(=O)o1,5.95911,0.9954,0.85293,6.3272,60.37,-0.2598,-0.0293,0.2305,1229.1122,0.077639,-505.951603,-505.944084,-505.943139,-505.984369,26.529,-1233.148056332,-1239.094331616,-1245.61164009,-1149.81611615 -gdb_129340,[NH2+]=CNCC1=N[N-]N=N1,5.60582,0.85274,0.74362,15.8592,72.82,-0.2162,-0.0684,0.1478,1423.4225,0.113241,-446.256138,-446.248027,-446.247083,-446.289921,28.509,-1387.433694162,-1395.67414235,-1403.971066348,-1284.527238234 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-gdb_129353,N=COCC1=CN=NN1,4.39708,0.91758,0.81987,5.0749,68.9,-0.2647,-0.0155,0.2493,1342.4583,0.113867,-450.109416,-450.101303,-450.100359,-450.144144,28.03,-1456.2394285031,-1464.479249182,-1472.77617318,-1354.286158746 -gdb_129354,N=COCC1=CN=NO1,4.63343,0.90941,0.80611,3.1512,65.84,-0.2819,-0.0493,0.2326,1337.6112,0.10009,-469.968373,-469.960302,-469.959357,-470.002779,27.718,-1380.004615111,-1387.382238424,-1395.085538908,-1284.586851589 -gdb_129355,N=COCC1=CNN=C1,4.03198,0.90988,0.84071,1.4283,72.12,-0.2482,0.0102,0.2585,1359.128,0.126328,-434.075986,-434.067751,-434.066807,-434.111138,28.89,-1583.865973977,-1592.918418811,-1601.808338814,-1475.801394069 -gdb_129356,N=COCC1=CNN=N1,6.61582,0.76793,0.69104,1.0854,69.63,-0.2596,-0.0061,0.2535,1522.1968,0.113693,-450.113974,-450.105648,-450.104704,-450.149448,28.163,-1459.099614525,-1467.205775787,-1475.502699785,-1357.614466482 -gdb_129357,N=COCC1=CON=C1,4.33051,0.90971,0.80561,3.2331,68.33,-0.2683,-0.0205,0.2478,1360.3893,0.113027,-453.924124,-453.916089,-453.915145,-453.958645,27.901,-1500.8421407141,-1509.131534604,-1517.428458602,-1399.11916676 -gdb_129358,N=COCC1=CON=N1,6.5774,0.76634,0.68934,3.1467,66.14,-0.277,-0.0455,0.2314,1507.3589,0.10003,-469.967455,-469.959163,-469.958219,-470.003484,27.623,-1379.428561849,-1386.6675056731,-1394.371433666,-1285.0292454341 -gdb_129359,N=COCC1=NC=NN1,6.35106,0.80982,0.72149,3.2902,69.18,-0.2643,-0.0043,0.2599,1471.9425,0.114518,-450.141666,-450.133414,-450.13247,-450.17702,27.781,-1476.476593753,-1484.6291906811,-1492.926114679,-1374.9161446301 -gdb_129360,N=COCC1=NC=NO1,4.2395,0.95486,0.86916,3.3678,65.2,-0.2792,-0.0464,0.2327,1289.3733,0.101467,-469.98958,-469.981638,-469.980694,-470.024404,26.832,-1393.312198474,-1400.770770448,-1408.474698441,-1298.156733714 -gdb_129361,N=COCC1=NNC=C1,6.17151,0.76186,0.70152,3.5855,74.18,-0.2506,0.0147,0.2653,1543.9076,0.125844,-434.07773,-434.069304,-434.068359,-434.113282,29.179,-1584.960349673,-1593.892940288,-1602.782232782,-1477.146773365 -gdb_129362,N=COCC1=NNC=N1,4.30481,0.95992,0.84853,5.2173,68.75,-0.2562,-0.0058,0.2504,1313.0605,0.114874,-450.14022,-450.132242,-450.131298,-450.174447,27.729,-1475.569215739,-1483.8937501331,-1492.190674131,-1373.301563973 -gdb_129363,N=COCC1=NNN=C1,6.41716,0.77087,0.69929,3.2318,69.6,-0.2645,-0.0118,0.2526,1514.7553,0.11432,-450.11815,-450.109842,-450.108898,-450.154207,27.906,-1461.720092109,-1469.837548533,-1478.134472531,-1360.600781813 -gdb_129364,N=COCC1=NOC=C1,6.32551,0.75929,0.69693,2.3534,70.01,-0.2707,-0.0194,0.2512,1528.5586,0.11259,-453.926733,-453.918434,-453.91749,-453.962632,28.164,-1502.479311695,-1510.603043209,-1518.899967207,-1401.621045143 -gdb_129365,N=COCC1=NOC=N1,4.47122,0.94985,0.8346,3.7282,64.95,-0.2711,-0.0409,0.2302,1305.7416,0.101583,-469.990125,-469.982307,-469.981363,-470.024151,26.817,-1393.654190879,-1401.190573969,-1408.894501962,-1297.9979739371 -gdb_129366,N=COCC1=NON=C1,6.37401,0.7675,0.69725,4.0231,66.03,-0.2831,-0.0534,0.2297,1501.3814,0.100384,-469.949663,-469.941443,-469.940499,-469.985662,27.29,-1368.263921721,-1375.548046193,-1383.251974186,-1273.845780036 -gdb_129367,N=COCC1=NON=N1,4.48796,0.94044,0.83205,3.3465,62.1,-0.2837,-0.0855,0.1983,1296.364,0.088323,-485.991673,-485.983816,-485.982871,-486.026,26.545,-1246.021403467,-1252.644133453,-1259.754437932,-1156.931440701 -gdb_129368,c1c(c(on1)C(=N)N)N,2.68937,1.61844,1.01222,2.3296,73.43,-0.208,-0.0333,0.1747,1096.3359,0.114428,-450.129727,-450.121691,-450.120747,-450.162139,30.87,-1468.984763802,-1477.272902674,-1485.569826672,-1365.578183201 -gdb_129369,c1(c(nno1)N)C(=N)N,2.79676,1.59894,1.01896,3.918,70.03,-0.2181,-0.0533,0.1648,1074.4156,0.101854,-466.174852,-466.166844,-466.1659,-466.20727,30.392,-1348.696936083,-1356.113464954,-1363.817392947,-1251.671494503 -gdb_129370,c1(c([nH]nn1)N)C(=N)N,2.76133,1.60219,1.0159,2.5975,71.9,-0.2119,0.0025,0.2144,1089.6284,0.11546,-446.324825,-446.316789,-446.315845,-446.357131,30.89,-1430.535404845,-1438.822916208,-1447.119840206,-1326.702118124 -gdb_129371,c1(c(onn1)N)C(=N)N,2.79666,1.59232,1.01522,3.2594,69.58,-0.2206,-0.0199,0.2007,1075.2544,0.100785,-466.190624,-466.182078,-466.181133,-466.223714,31.378,-1358.594008031,-1365.67293706,-1373.376237544,-1261.990252499 -gdb_129372,NC(=[NH2+])C1=C([O-])C=NN1,2.81226,1.57278,1.01118,6.3214,76.51,-0.1875,-0.0414,0.1461,1091.1017,0.114488,-450.151498,-450.143419,-450.142475,-450.183888,30.846,-1482.646262241,-1490.907418226,-1499.204342224,-1379.225876442 -gdb_129373,NC(=[NH2+])C1=C(O)N=N[N-]1,2.78179,1.59252,1.0143,8.8417,70.63,-0.2208,-0.0408,0.18,1073.5472,0.102673,-466.193449,-466.185324,-466.18438,-466.225933,30.534,-1360.366720956,-1367.709831274,-1375.413759267,-1263.38269497 -gdb_129374,NC(=[NH2+])C1=C([O-])ON=C1,2.92798,1.52477,1.00407,8.5633,69.96,-0.213,-0.034,0.1789,1082.2986,0.102111,-470.038212,-470.030361,-470.029417,-470.070437,29.783,-1423.829216162,-1431.3448914551,-1439.0488194481,-1327.042855511 -gdb_129375,c1c(onc1N)C(=N)N,4.56323,1.05535,0.86039,2.6238,71.92,-0.2364,-0.0398,0.1967,1268.5018,0.114153,-450.130652,-450.122358,-450.121414,-450.164058,31.228,-1469.565209627,-1477.691451177,-1485.988375175,-1366.782372972 -gdb_129376,c1c(onc1O)C(=N)N,4.58648,1.06542,0.86506,1.969,68.28,-0.2432,-0.0413,0.2019,1239.6952,0.101851,-470.008845,-470.000946,-470.000002,-470.041512,29.761,-1405.401159359,-1412.88671422,-1420.590642213,-1308.892157686 -gdb_129377,c1c(nncn1)C(=N)N,3.94551,1.327,0.99366,2.2097,72.83,-0.2449,-0.0775,0.1675,1103.0729,0.103369,-429.066391,-429.058952,-429.058007,-429.098543,27.72,-1417.312535197,-1425.086744198,-1432.790044682,-1320.376199895 -gdb_129378,c1c(ncnn1)C(=N)N,4.01654,1.30094,0.98321,4.7062,72.75,-0.2422,-0.0849,0.1573,1110.3736,0.103333,-429.065845,-429.058397,-429.057453,-429.09802,27.723,-1416.969915283,-1424.738476703,-1432.442404696,-1320.048012688 -gdb_129379,c1c(nnnn1)C(=N)N,4.07242,1.29057,0.98625,2.3489,68.72,-0.2602,-0.1098,0.1504,1092.5062,0.089558,-445.054589,-445.046997,-445.046053,-445.087324,27.7,-1261.302502635,-1268.091522506,-1275.202454494,-1171.109379047 -gdb_129380,c1c(c(no1)N)C(=N)N,2.77692,1.47386,0.99801,2.599,69.64,-0.2422,-0.0256,0.2166,1118.1275,0.115208,-450.129304,-450.121399,-450.120455,-450.161746,30.299,-1468.719327495,-1477.089670046,-1485.386594044,-1365.331572164 -gdb_129381,c1c(c(no1)O)C(=N)N,2.87632,1.54391,1.0057,7.1338,66.68,-0.2466,-0.0369,0.2096,1080.8119,0.102274,-470.014906,-470.007406,-470.006462,-470.047001,28.688,-1409.204491408,-1416.94042236,-1424.644350353,-1312.336554587 -gdb_129382,c1(nc(no1)N)C(=N)N,4.30845,1.14283,0.90478,4.6015,67.77,-0.2417,-0.0485,0.1932,1203.6873,0.102669,-466.196294,-466.18827,-466.187326,-466.229019,30.009,-1362.151984061,-1369.558472788,-1377.262400781,-1265.319187744 -gdb_129383,NC(=[NH2+])C1=NC(O)=N[N-]1,4.40284,1.13041,0.90053,6.8467,73.84,-0.2016,-0.0467,0.1549,1194.1533,0.103233,-466.219405,-466.211366,-466.210422,-466.25187,30.145,-1376.65434456,-1384.051420652,-1391.755348645,-1279.658395903 -gdb_129384,c1(nc(no1)O)C(=N)N,4.33055,1.14322,0.90534,5.7091,63.42,-0.2572,-0.0587,0.1985,1179.3504,0.090246,-486.070389,-486.062631,-486.061687,-486.102986,28.651,-1295.416401911,-1302.101255288,-1309.212187276,-1205.240848575 -gdb_129385,c1cnnc(n1)C(=N)N,3.95106,1.34706,1.00653,1.1757,73.36,-0.2415,-0.0777,0.1638,1097.1843,0.103087,-429.058776,-429.051394,-429.05045,-429.090982,27.65,-1412.534054162,-1420.344031176,-1428.047959169,-1315.631604346 -gdb_129386,c1nc(nnn1)C(=N)N,4.07666,1.34079,1.01021,2.3779,68.71,-0.2558,-0.1011,0.1547,1075.1712,0.090326,-445.082853,-445.075372,-445.074428,-445.115275,27.259,-1279.038417011,-1285.897090381,-1293.008022369,-1188.648883106 -gdb_129387,NC(=[NH2+])C1=N[N-]C(=N)O1,4.29469,1.15829,0.91512,7.0805,84.39,-0.1977,-0.0705,0.1272,1188.7206,0.102498,-466.188483,-466.18061,-466.179665,-466.220835,29.848,-1357.250511262,-1364.751753848,-1372.455054332,-1260.1836540881 -gdb_129388,c1(nc([nH]n1)N)C(=N)N,4.36292,1.11202,0.88774,6.1645,70.24,-0.2208,-0.0102,0.2106,1232.788,0.116084,-446.347153,-446.338928,-446.337984,-446.379932,30.983,-1444.546425797,-1452.715337959,-1461.012261957,-1341.009950833 -gdb_129389,c1(nc([nH]n1)O)C(=N)N,4.27016,1.12986,0.89503,4.291,66.26,-0.2262,-0.0126,0.2136,1202.6983,0.103497,-466.219804,-466.211955,-466.211011,-466.252401,29.567,-1376.904720651,-1384.421023453,-1392.124951446,-1279.991603182 -gdb_129390,c1c(c(n[nH]1)C(=N)N)N,2.68589,1.57043,1.0053,4.8258,74.58,-0.2071,-0.0068,0.2003,1118.4161,0.128381,-430.272467,-430.264396,-430.263452,-430.305029,31.188,-1546.284459967,-1555.439188768,-1564.329108771,-1436.234441583 -gdb_129391,c1(c(n[nH]n1)N)C(=N)N,2.78816,1.56086,1.01403,2.7871,70.41,-0.2248,-0.0246,0.2003,1093.9626,0.116895,-446.321341,-446.313493,-446.312549,-446.353714,29.947,-1428.349163489,-1436.754646544,-1445.051570542,-1324.557919871 -gdb_129392,c1(c(n[nH]n1)O)C(=N)N,2.85904,1.61842,1.03376,4.6273,67.07,-0.2298,-0.0292,0.2006,1056.7026,0.103826,-466.210363,-466.202749,-466.201805,-466.242408,28.853,-1370.980408182,-1378.644175599,-1386.348103592,-1273.720905745 -gdb_129393,NC(=[NH2+])C1=NOC(=N)[N-]1,4.316,1.16372,0.91658,11.3447,72.52,-0.1658,-0.072,0.0938,1180.8193,0.102209,-466.165311,-466.157358,-466.156414,-466.197873,30.012,-1342.709872714,-1350.16091458,-1357.864842573,-1245.77479243 -gdb_129394,NC(=N)C1=NOC(=N)O1,4.43394,1.15757,0.91892,4.4539,64.81,-0.2592,-0.0581,0.2011,1172.6852,0.08943,-486.052033,-486.044263,-486.043319,-486.084787,28.603,-1283.897846707,-1290.575169976,-1297.686101964,-1193.820812284 -gdb_129395,c1(noc(=O)o1)C(=N)N,4.4705,1.15067,0.9156,2.9323,59.15,-0.2686,-0.0717,0.1969,1150.6937,0.077806,-505.961874,-505.954323,-505.953379,-505.99449,27.339,-1239.593201271,-1245.519396267,-1252.03733225,-1156.167134739 -gdb_129396,c1c(noc1N)C(=N)N,4.59823,1.0457,0.85746,4.1114,71.21,-0.2271,-0.0227,0.2044,1271.4174,0.114012,-450.132739,-450.124401,-450.123457,-450.166013,31.429,-1470.87482091,-1478.973452064,-1487.270376062,-1368.009153067 -gdb_129397,c1(nc(on1)N)C(=N)N,4.35615,1.13068,0.90019,5.6005,66.83,-0.2337,-0.0274,0.2063,1207.153,0.102438,-466.198013,-466.189935,-466.188991,-466.230848,30.255,-1363.230672032,-1370.603275273,-1378.307203266,-1266.466901705 -gdb_129398,c1c(c(no1)C(=N)N)N,2.69753,1.56127,1.00698,4.8289,70.14,-0.228,-0.0359,0.1921,1103.7822,0.115107,-450.11957,-450.111651,-450.110707,-450.152173,30.174,-1462.611154889,-1470.972712314,-1479.269636312,-1359.324428507 -gdb_129399,c1(c(non1)N)C(=N)N,2.79729,1.58441,1.01384,4.1176,67.16,-0.2357,-0.05,0.1856,1078.3807,0.102252,-466.162225,-466.154276,-466.153332,-466.194596,30.223,-1340.77337994,-1348.226931842,-1355.930859835,-1243.718445437 -gdb_129400,NC(=[NH2+])CC1=N[N-]N=N1,5.01574,1.00192,0.84334,8.7077,67.27,-0.269,0.0029,0.2719,1277.2876,0.114543,-446.305621,-446.297576,-446.296632,-446.339435,29.09,-1418.484722009,-1426.766585791,-1435.063509789,-1315.59771886 -gdb_129401,NC(=[NH2+])N1C=C([O-])C=N1,4.29159,1.12148,0.89375,9.4148,85.55,-0.1595,-0.0477,0.1119,1215.683,0.113149,-450.113355,-450.10509,-450.104146,-450.146017,31.684,-1458.711186454,-1466.8556257651,-1475.152549763,-1355.461483103 -gdb_129402,c1n[nH]c(=O)n1C(=N)N,2.92926,1.66545,1.06376,1.4108,64.78,-0.2381,-0.0088,0.2293,1032.3111,0.103688,-466.2411,-466.233512,-466.232568,-466.273336,28.654,-1390.268152315,-1397.948234966,-1405.652162959,-1293.128504097 -gdb_129403,c1noc(=O)n1C(=N)N,2.9756,1.65831,1.06609,3.9998,61.14,-0.2595,-0.0239,0.2356,1016.9873,0.090501,-486.095021,-486.08758,-486.086636,-486.127279,27.654,-1310.873203599,-1317.756977329,-1324.867909317,-1220.484924712 -gdb_129404,c1[nH]c(=O)n(n1)C(=N)N,2.89247,1.65911,1.06086,5.0081,66.36,-0.2252,-0.0056,0.2197,1041.7131,0.103165,-466.228646,-466.220903,-466.219959,-466.261348,28.996,-1382.453155229,-1390.035973985,-1397.739901978,-1285.605926205 -gdb_129405,c1nn(c(=O)o1)C(=N)N,2.96366,1.65309,1.06587,5.2804,62.2,-0.2437,-0.0188,0.2249,1023.0655,0.09047,-486.100072,-486.092531,-486.091587,-486.132686,27.808,-1314.042751558,-1320.863774388,-1327.974706376,-1223.877865875 -gdb_129406,NC(=[NH2+])N1N=NC=C1[O-],2.83778,1.76,1.08637,7.8775,68.66,-0.1891,-0.0373,0.1518,1013.6203,0.101021,-466.197723,-466.189617,-466.188672,-466.230892,29.661,-1363.048694422,-1370.403727411,-1378.107027895,-1266.494512101 -gdb_129407,c1(=O)[nH]nnn1C(=N)N,2.90986,1.6643,1.06491,3.1274,62.91,-0.2495,-0.0421,0.2075,1023.0544,0.090666,-482.243987,-482.236291,-482.235347,-482.276741,28.284,-1243.475599454,-1250.19873088,-1257.309662868,-1153.038374865 -gdb_129408,NC(=N)N1N=NOC1=N,2.94567,1.67882,1.07479,3.6223,63.79,-0.25,-0.0553,0.1947,1014.9291,0.089527,-482.20267,-482.195145,-482.194201,-482.235027,28.205,-1217.548810101,-1224.379245566,-1231.490177554,-1126.862464439 -gdb_129409,c1(=O)n(nno1)C(=N)N,2.96452,1.658,1.06767,5.2557,59.2,-0.2692,-0.065,0.2042,1007.1673,0.077425,-502.100592,-502.093039,-502.092095,-502.133329,27.392,-1165.764884894,-1171.689197363,-1178.207133346,-1082.054556785 -gdb_129410,NC(=[NH2+])NC1=CN=N[N-]1,5.19334,1.05076,0.87459,12.6499,73.86,-0.1945,-0.0132,0.1813,1235.1353,0.113204,-446.296056,-446.287878,-446.286934,-446.329113,30.174,-1412.482598424,-1420.681003509,-1428.977927507,-1309.120570962 -gdb_129411,NC(=N)NC1=CN=NO1,5.58959,0.80643,0.70579,0.9308,75.95,-0.2308,-0.0721,0.1587,1468.001,0.100309,-466.204795,-466.195843,-466.194899,-466.23909,31.928,-1367.48643807,-1374.310598445,-1382.014526438,-1271.638830883 -gdb_129412,NC(=[NH2+])NC1=NC=N[N-]1,5.14712,1.0837,0.89583,10.4545,72.91,-0.1942,-0.0101,0.1841,1214.5861,0.114126,-446.328308,-446.320322,-446.319377,-446.360966,29.682,-1432.721018692,-1441.039905505,-1449.336201994,-1329.108615139 -gdb_129413,c1nc(on1)NC(=N)N,5.10069,1.03571,0.88093,5.1755,67.21,-0.2426,-0.0099,0.2327,1237.4715,0.103074,-466.191303,-466.183498,-466.182554,-466.224631,28.417,-1359.020086642,-1366.56399984,-1374.267927833,-1262.565678252 -gdb_129414,c1(n[nH]nn1)NC(=N)N,5.10744,1.05384,0.87541,2.2097,67.96,-0.2212,-0.0354,0.1858,1222.4184,0.104177,-462.363155,-462.355438,-462.354493,-462.396058,28.507,-1305.983653471,-1313.582159952,-1321.285460436,-1208.90236359 -gdb_129415,c1nc(no1)NC(=N)N,5.06086,1.04683,0.86895,2.0033,67.31,-0.2265,-0.0294,0.1971,1232.0959,0.103177,-466.198699,-466.190967,-466.190023,-466.231554,28.567,-1363.661143206,-1371.250864561,-1378.954792554,-1266.909923059 -gdb_129416,c1(nnon1)NC(=N)N,5.17309,1.02898,0.85959,0.6896,63.95,-0.2415,-0.079,0.1624,1223.4928,0.089878,-482.196008,-482.188198,-482.187254,-482.229081,28.419,-1213.368345143,-1220.019940543,-1227.130872531,-1123.131295925 -gdb_129417,NC(=[NH2+])OC1=CN=N[N-]1,5.17956,1.06438,0.88346,7.6123,65.86,-0.2357,0.0064,0.2422,1215.2537,0.102761,-466.18615,-466.178469,-466.177525,-466.218983,28.457,-1355.786532765,-1363.408257079,-1371.112185072,-1259.02150742 -gdb_129418,c1c(onn1)OC(=N)N,5.08025,1.02138,0.98107,6.4329,61.93,-0.2654,-0.0321,0.2333,1170.5684,0.0886,-486.036974,-486.029063,-486.028119,-486.07061,28.388,-1274.448188676,-1281.037033176,-1288.147965164,-1184.924617191 -gdb_129419,NC(=[NH2+])OC1=NC=N[N-]1,5.14035,1.09846,0.90557,5.4807,64.92,-0.243,0.0112,0.2542,1194.9144,0.103671,-466.218415,-466.210821,-466.209877,-466.251103,28.095,-1376.03311065,-1383.709428247,-1391.41335624,-1279.1770965 -gdb_129420,c1nc(on1)OC(=N)N,5.06045,1.05316,1.01884,4.1063,60.51,-0.2665,-0.0182,0.2482,1145.4081,0.089857,-486.062403,-486.054665,-486.053721,-486.096043,27.519,-1290.405115037,-1297.102518594,-1304.213450582,-1200.884053588 -gdb_129421,c1[nH]nc(n1)OC(=N)N,4.96768,1.02915,1.00961,1.2189,63.89,-0.242,0.0098,0.2518,1175.1302,0.103255,-466.210481,-466.202697,-466.201753,-466.243816,28.333,-1371.054454244,-1378.611545131,-1386.315473124,-1274.604438417 -gdb_129422,c1(n[nH]nn1)OC(=N)N,5.09238,1.0217,1.01954,2.2767,60.33,-0.2552,-0.0267,0.2285,1153.6178,0.090945,-482.226835,-482.219163,-482.218218,-482.260287,27.384,-1232.712565086,-1239.450756728,-1246.561061207,-1142.713341779 -gdb_129423,c1nc(no1)OC(=N)N,5.04931,1.0375,0.99519,3.3006,60.37,-0.2568,-0.0241,0.2327,1159.5433,0.089953,-486.060777,-486.053113,-486.052169,-486.094111,27.454,-1289.384785403,-1296.128624626,-1303.239556614,-1199.6717062 -gdb_129424,c1(nnon1)OC(=N)N,5.22505,1.0623,0.88491,2.8269,58.22,-0.2673,-0.0815,0.1858,1185.1137,0.077014,-502.064339,-502.05675,-502.055806,-502.097851,27.068,-1143.015801117,-1148.917523262,-1155.435459245,-1059.791792483 -gdb_129425,c1c(c([nH]n1)C(=O)N)N,2.73772,1.56259,1.00312,1.5796,72.06,-0.2035,-0.0278,0.1757,1102.0012,0.115548,-450.178921,-450.170862,-450.169917,-450.211384,30.776,-1499.854441548,-1508.128147713,-1516.424444202,-1396.479863906 -gdb_129426,c1c(c(on1)C(=O)N)N,2.73544,1.60705,1.01348,0.9326,68.26,-0.2205,-0.0429,0.1775,1077.3805,0.101893,-470.03445,-470.026228,-470.025284,-470.067357,30.164,-1421.468527304,-1428.751396758,-1436.455324751,-1325.110127791 -gdb_129427,c1(c(nn[nH]1)N)C(=O)N,2.84598,1.54634,1.00888,3.6075,68.17,-0.2176,-0.0413,0.1763,1080.373,0.103302,-466.219849,-466.211911,-466.210966,-466.252325,29.895,-1376.932958556,-1384.393413057,-1392.096713541,-1279.943912498 -gdb_129428,c1(c(nno1)N)C(=O)N,2.84406,1.58671,1.01944,2.164,64.87,-0.2313,-0.0634,0.1679,1056.2609,0.089388,-486.078801,-486.070655,-486.06971,-486.111615,29.636,-1300.695007619,-1307.136387504,-1314.246691983,-1210.655623736 -gdb_129429,c1c(c([nH]n1)N)C(=O)N,2.82972,1.5259,0.99322,0.6718,70.27,-0.2106,0.0036,0.2142,1106.0562,0.115445,-450.189172,-450.181042,-450.180097,-450.221705,30.896,-1506.287036307,-1514.516189333,-1522.812485822,-1402.956384295 -gdb_129430,c1c(c(on1)N)C(=O)N,2.89706,1.51684,0.99662,1.8242,66.97,-0.2229,-0.0044,0.2185,1088.4446,0.101883,-470.046356,-470.03827,-470.037326,-470.07893,30.21,-1428.939649458,-1436.3078601361,-1444.011788129,-1332.372289448 -gdb_129431,c1(c(onn1)N)C(=O)N,2.82744,1.58428,1.01535,1.6226,64.86,-0.2357,-0.0297,0.2059,1057.4437,0.088033,-486.09557,-486.08667,-486.085726,-486.129452,30.862,-1311.21770604,-1317.1859441391,-1324.2968761271,-1221.848501769 -gdb_129432,c1c([nH]nc1N)C(=O)N,4.5545,1.0388,0.84725,3.6332,71.29,-0.2106,-0.0265,0.1841,1277.2097,0.114979,-450.184978,-450.176554,-450.175609,-450.218152,31.279,-1503.655263561,-1511.6999289411,-1519.99622543,-1400.726844818 -gdb_129433,c1c(onc1N)C(=O)N,4.6048,1.05671,0.86029,1.5704,67.28,-0.241,-0.0439,0.1971,1249.1968,0.101735,-470.035623,-470.027338,-470.026394,-470.068727,30.395,-1422.204595361,-1429.447931748,-1437.151859741,-1325.9698151211 -gdb_129434,c1c([nH]nc1O)C(=O)N,4.60662,1.03947,0.84827,2.4401,66.65,-0.23,-0.0314,0.1986,1249.9448,0.102543,-470.065077,-470.056885,-470.05594,-470.098195,30.07,-1440.687245447,-1447.988940171,-1455.692240655,-1344.461250333 -gdb_129435,c1c(onc1O)C(=O)N,4.65987,1.05591,0.86085,2.0037,62.94,-0.267,-0.0516,0.2154,1223.6128,0.089503,-489.913116,-489.905193,-489.904248,-489.945972,28.891,-1357.6012887931,-1364.183230694,-1371.293535173,-1267.948450454 -gdb_129436,c1c(nncn1)C(=O)N,4.01413,1.31346,0.98964,1.3783,66.81,-0.253,-0.0881,0.1649,1087.1557,0.091264,-448.969199,-448.96191,-448.960966,-449.001322,26.64,-1368.594618964,-1375.574401571,-1382.685333559,-1278.3776500341 -gdb_129437,c1c(ncnn1)C(=O)N,4.08755,1.28762,0.97917,3.9298,66.67,-0.2478,-0.0963,0.1516,1094.5792,0.091218,-448.968078,-448.96078,-448.959836,-449.000238,26.646,-1367.891181375,-1374.865316401,-1381.976248389,-1277.6974302781 -gdb_129438,c1c(nnnn1)C(=O)N,4.12109,1.29818,0.9872,3.424,62.89,-0.2691,-0.1121,0.157,1071.9256,0.077511,-464.960909,-464.953501,-464.952557,-464.993256,26.588,-1214.78839801,-1220.804326793,-1227.322262776,-1131.089365063 -gdb_129439,c1c(c(n[nH]1)N)C(=O)N,2.84583,1.5147,0.99416,4.09,70.3,-0.2033,-0.0115,0.1918,1107.7847,0.115523,-450.187847,-450.179795,-450.178851,-450.220333,30.932,-1505.455586882,-1513.7336856101,-1522.030609608,-1402.095441947 -gdb_129440,c1c(c(n[nH]1)O)C(=O)N,2.92956,1.53655,1.0083,6.4236,65.98,-0.2268,-0.0231,0.2037,1076.4449,0.103246,-470.068909,-470.061189,-470.060245,-470.101214,29.083,-1443.091859935,-1450.689738907,-1458.3936669,-1346.355700004 -gdb_129441,c1c(c(no1)N)C(=O)N,2.85155,1.5093,0.99335,3.3777,65.6,-0.2309,-0.0349,0.1959,1093.8563,0.102306,-470.037923,-470.030002,-470.029058,-470.070454,29.934,-1423.647866061,-1431.119615724,-1438.823543717,-1327.053523164 -gdb_129442,c1c(c(no1)O)C(=O)N,2.93748,1.53163,1.00672,6.369,61.57,-0.2581,-0.0476,0.2105,1062.8593,0.089684,-489.916815,-489.908958,-489.908014,-489.950331,28.149,-1359.922444584,-1366.545802079,-1373.656734067,-1270.683762185 -gdb_129443,c1([nH]nc(n1)N)C(=O)N,4.38509,1.11633,0.89055,2.5662,66.56,-0.2233,-0.036,0.1873,1209.2861,0.103875,-466.25548,-466.247393,-466.246449,-466.288193,29.876,-1399.291731735,-1406.658687395,-1414.362615388,-1302.45140531 -gdb_129444,c1(nc(no1)N)C(=O)N,4.42098,1.12658,0.89844,5.2367,62.3,-0.252,-0.0584,0.1935,1189.7681,0.090332,-486.099471,-486.091438,-486.090493,-486.132399,29.183,-1313.665618649,-1320.177907051,-1327.28821153,-1223.697770792 -gdb_129445,c1(nc(no1)O)C(=O)N,4.44908,1.12567,0.89837,5.6198,58.04,-0.2798,-0.0693,0.2104,1166.1671,0.077963,-505.973124,-505.965384,-505.96444,-506.005895,27.743,-1246.652677521,-1252.460273316,-1258.978209299,-1163.323874884 -gdb_129446,c1cnnc(n1)C(=O)N,4.01907,1.3336,1.00134,2.6739,67.2,-0.2525,-0.0854,0.167,1081.5474,0.090861,-448.962983,-448.955621,-448.954677,-448.995392,26.781,-1364.69402302,-1371.62799747,-1378.738929458,-1274.656521664 -gdb_129447,c1nc(nnn1)C(=O)N,4.15029,1.32445,1.00404,1.3329,62.62,-0.2667,-0.11,0.1567,1060.7718,0.078191,-464.985693,-464.978318,-464.977374,-465.01818,26.26,-1230.340581066,-1236.377217646,-1242.895153629,-1146.729399379 -gdb_129448,c1([nH]c(=O)[nH]n1)C(=O)N,4.46409,1.11246,0.89054,3.9891,62.33,-0.2367,-0.0452,0.1915,1184.6635,0.091149,-486.146246,-486.138286,-486.137342,-486.17907,28.837,-1343.017352124,-1349.575448683,-1356.686380671,-1252.984243331 -gdb_129449,c1c(n[nH]c1N)C(=O)N,4.51972,1.04497,0.85015,4.7068,70.12,-0.2182,-0.0069,0.2113,1274.6591,0.114614,-450.183136,-450.174399,-450.173454,-450.216899,31.567,-1502.499391983,-1510.347647046,-1518.643943535,-1399.940576041 -gdb_129450,c1c(c(n[nH]1)C(=O)N)N,2.72685,1.59677,1.00859,3.6026,70.5,-0.1984,-0.0118,0.1867,1095.1754,0.115212,-450.184863,-450.176534,-450.175589,-450.21775,31.189,-1503.583100026,-1511.687378761,-1519.98367525,-1400.4745862 -gdb_129451,c1(c(n[nH]n1)N)C(=O)N,2.84252,1.58185,1.01749,2.481,66.37,-0.2179,-0.0278,0.1901,1071.1156,0.10358,-466.233109,-466.224935,-466.223991,-466.265867,30.138,-1385.253727896,-1392.566090273,-1400.270018266,-1288.4416393761 -gdb_129452,c1(c(n[nH]n1)O)C(=O)N,2.9097,1.60295,1.03356,4.3221,62,-0.2447,-0.0412,0.2036,1040.3375,0.091792,-486.111779,-486.10422,-486.103276,-486.143952,27.875,-1321.388999421,-1328.198727089,-1335.309659077,-1230.947382269 -gdb_129453,NC(=O)C1=NOC(=N)O1,4.50606,1.14545,0.91329,4.161,59.45,-0.2675,-0.0697,0.1978,1158.7794,0.077076,-505.954305,-505.94652,-505.945576,-505.987404,27.753,-1234.84358565,-1240.62294354,-1247.140879523,-1151.7206059651 -gdb_129454,c1([nH]c(=O)on1)C(=O)N,4.53572,1.11582,0.89552,4.287,57.82,-0.27,-0.0649,0.2051,1165.7473,0.07825,-505.998929,-505.991289,-505.990345,-506.03155,27.575,-1262.845547266,-1268.715893961,-1275.233829944,-1179.422618279 -gdb_129455,c1(noc(=O)o1)C(=O)N,4.55725,1.14149,0.91284,4.644,54.27,-0.2969,-0.078,0.2189,1137.5001,0.065262,-525.860885,-525.853335,-525.852391,-525.893805,26.498,-1188.4926333651,-1193.530903126,-1199.4558431041,-1111.994893702 -gdb_129456,c1c(noc1N)C(=O)N,4.64942,1.04942,0.85679,2.9031,66.56,-0.2263,-0.0286,0.1977,1251.5386,0.101591,-470.038013,-470.029664,-470.02872,-470.07124,30.57,-1423.704341871,-1430.9075176821,-1438.6114456751,-1327.546745238 -gdb_129457,c1(nc(on1)N)C(=O)N,4.59916,1.10124,0.88892,3.6653,61.68,-0.254,-0.0377,0.2163,1200.4138,0.09001,-486.102956,-486.094748,-486.093804,-486.136382,29.516,-1315.852487514,-1322.254961841,-1329.365893829,-1226.197139139 -gdb_129458,c1c(c(no1)C(=O)N)N,2.73778,1.58976,1.00752,0.8981,66.04,-0.2166,-0.0412,0.1754,1081.6472,0.102187,-470.03135,-470.023327,-470.022383,-470.063964,30.03,-1419.523249404,-1426.930993149,-1434.634921142,-1322.980989754 -gdb_129459,c1(c(non1)N)C(=O)N,2.84451,1.57395,1.01456,2.4323,62.03,-0.2454,-0.062,0.1834,1059.9817,0.089981,-486.064466,-486.056547,-486.055603,-486.096987,29.314,-1291.699666104,-1298.283490532,-1305.3944225201,-1201.476422084 -gdb_129460,c1cn[nH]c1CC(=O)N,4.54165,1.01323,0.86335,5.7553,71.1,-0.2285,0.0112,0.2396,1286.934,0.126641,-434.127397,-434.11914,-434.118195,-434.161213,30.068,-1616.126839176,-1625.1654788121,-1634.054771306,-1507.223907244 -gdb_129461,c1cnoc1CC(=O)N,4.32184,1.02384,0.90541,1.6037,68.31,-0.2471,-0.0246,0.2225,1237.6662,0.113305,-453.977436,-453.969325,-453.968381,-454.011464,29.265,-1534.2959005221,-1542.5376037281,-1550.834527726,-1432.2635646311 -gdb_129462,c1c([nH]nn1)CC(=O)N,4.7384,1.00516,0.85936,7.5216,67.13,-0.2463,0.0007,0.247,1267.967,0.114538,-450.163969,-450.155889,-450.154945,-450.197606,29.037,-1490.4719269801,-1498.7324554561,-1507.029379454,-1387.8340449041 -gdb_129463,c1c(onn1)CC(=O)N,4.95518,0.9674,0.82466,6.248,63.97,-0.2643,-0.0332,0.2311,1288.272,0.100198,-470.017056,-470.008668,-470.007724,-470.051926,29.146,-1410.5536357581,-1417.732338718,-1425.436266711,-1315.427036412 -gdb_129464,c1c(cn[nH]1)CC(=O)N,4.55179,0.91376,0.88361,3.7982,70.77,-0.2308,0.0084,0.2392,1304.4375,0.126268,-434.122312,-434.113792,-434.112848,-434.157643,30.452,-1612.9359559111,-1621.8095606801,-1630.699480683,-1504.983700114 -gdb_129465,c1c(nn[nH]1)CC(=O)N,4.66384,0.98092,0.84236,2.4575,66.88,-0.2454,0.0053,0.2508,1291.2613,0.11417,-450.162035,-450.153767,-450.152823,-450.196328,29.431,-1489.258324574,-1497.4008813581,-1505.697805356,-1387.032088402 -gdb_129466,c1c(con1)CC(=O)N,4.5162,0.90458,0.8927,1.8363,66.97,-0.2476,-0.0249,0.2227,1287.9552,0.113009,-453.971171,-453.962836,-453.961892,-454.005939,29.472,-1530.3645566371,-1538.465697827,-1546.762621825,-1428.796577406 -gdb_129467,c1c(nno1)CC(=O)N,4.85816,0.97099,0.82733,5.1163,63.22,-0.2633,-0.0326,0.2307,1286.144,0.100419,-470.016881,-470.008597,-470.007653,-470.051393,28.977,-1410.4438216831,-1417.6877855791,-1425.391713572,-1315.0925741151 -gdb_129468,c1nc([nH]n1)CC(=O)N,4.77935,1.02676,0.86993,5.1926,66.45,-0.2506,0.0042,0.2549,1256.063,0.115211,-450.193087,-450.185038,-450.184094,-450.226759,28.818,-1508.743734042,-1517.023715297,-1525.320639295,-1406.127814781 -gdb_129469,c1nc(on1)CC(=O)N,4.66534,1.01239,0.86528,2.9625,63.95,-0.2575,-0.0381,0.2194,1242.7752,0.102012,-470.042963,-470.035164,-470.03422,-470.07679,27.791,-1426.810511421,-1434.3588171821,-1442.062745175,-1331.029420188 -gdb_129470,c1c[nH]nc1CC(=O)N,4.28147,1.00957,0.87932,5.4227,71.11,-0.2276,0.0048,0.2325,1274.7587,0.126681,-434.127033,-434.11884,-434.117895,-434.16122,30.124,-1615.8984259,-1624.977226112,-1633.866518606,-1507.2282998071 -gdb_129471,c1[nH]nc(n1)CC(=O)N,4.44427,1.02839,0.88509,6.0007,67.15,-0.234,-0.0049,0.2291,1243.2204,0.11533,-450.190636,-450.182734,-450.18179,-450.224256,28.743,-1507.205709483,-1515.577934561,-1523.874858559,-1404.5571597541 -gdb_129472,c1c(n[nH]n1)CC(=O)N,4.40781,1.0012,0.87573,3.5706,66.92,-0.24,-0.0208,0.2192,1257.5922,0.115139,-450.167365,-450.159301,-450.158357,-450.201536,28.938,-1492.602947544,-1500.8735161641,-1509.170440162,-1390.300155274 -gdb_129473,c1conc1CC(=O)N,4.27156,1.00698,0.89245,2.944,67.35,-0.2441,-0.0277,0.2164,1251.2879,0.113406,-453.976456,-453.968371,-453.967427,-454.010814,29.157,-1533.680941702,-1541.938960142,-1550.23588414,-1431.855683781 -gdb_129474,c1nc(no1)CC(=O)N,4.46547,1.02366,0.88511,4.4539,63.57,-0.2506,-0.0398,0.2108,1227.4562,0.102017,-470.041066,-470.033266,-470.032322,-470.074649,27.918,-1425.620126848,-1433.1678051001,-1440.8717330931,-1329.685923419 -gdb_129475,c1c(non1)CC(=O)N,4.55172,0.99318,0.85791,5.3552,63.27,-0.2702,-0.0388,0.2314,1261.7528,0.101023,-469.999755,-469.991653,-469.990709,-470.03391,28.53,-1399.697102549,-1407.055273083,-1414.759201076,-1304.121834268 -gdb_129476,C(c1nnon1)C(=O)N,4.44634,1.02682,0.89219,2.1776,60.66,-0.2644,-0.0852,0.1792,1206.3028,0.088857,-486.04252,-486.034684,-486.03374,-486.076231,27.644,-1277.92835359,-1284.564261265,-1291.675193253,-1188.45184528 -gdb_129477,c1cnn(c1)CC(=O)N,4.35938,1.05694,0.9319,2.5622,71.57,-0.2391,0.0046,0.2437,1225.6186,0.126658,-434.120897,-434.112895,-434.111951,-434.154674,29.419,-1612.048030676,-1621.246685107,-1630.13660511,-1503.120625893 -gdb_129478,c1cn(nn1)CC(=O)N,4.41833,1.06028,0.94381,1.6414,67.46,-0.2548,-0.0188,0.236,1197.9731,0.114475,-450.155981,-450.148069,-450.147125,-450.189789,28.56,-1485.459385088,-1493.825335076,-1502.122259074,-1382.928807051 -gdb_129479,c1ncn(n1)CC(=O)N,4.50771,1.05054,0.92576,1.1358,66.98,-0.2544,-0.01,0.2444,1207.6429,0.115316,-450.181692,-450.17386,-450.172916,-450.21532,28.174,-1501.593268987,-1510.009419695,-1518.306343693,-1398.94973933 -gdb_129480,c1nncn1CC(=O)N,4.68121,1.01236,0.89055,8.7198,66.51,-0.2451,-0.0015,0.2435,1246.9401,0.113964,-450.164227,-450.155891,-450.154947,-450.198929,29.157,-1490.633824302,-1498.733710474,-1507.030634472,-1388.664239311 -gdb_129481,c1nnnn1CC(=O)N,4.71324,1.03915,0.90205,7.5471,63.17,-0.2776,-0.0149,0.2627,1213.6823,0.102074,-466.193794,-466.185777,-466.184833,-466.227895,27.981,-1360.583211561,-1367.994092851,-1375.6980208441,-1264.613867628 -gdb_129482,c1cnn(n1)CC(=O)N,4.64234,1.01557,1.00935,3.5931,67.71,-0.2516,-0.0006,0.2509,1197.8361,0.114088,-450.157621,-450.149229,-450.148285,-450.192743,28.997,-1486.488499848,-1494.553245516,-1502.850169514,-1384.782468637 -gdb_129483,c1nnn(n1)CC(=O)N,4.62034,1.06001,0.93116,3.4262,64.01,-0.2645,-0.0419,0.2226,1185.6511,0.102818,-466.199914,-466.192164,-466.19122,-466.233558,27.433,-1364.423566641,-1372.001992834,-1379.705920827,-1268.167451095 -gdb_129484,C(C(=O)N)n1nnnn1,4.91302,1.01677,1.00321,7.8603,59.81,-0.2845,-0.0446,0.2399,1158.8572,0.089079,-482.216984,-482.20875,-482.207806,-482.252171,27.472,-1226.530973927,-1232.916505511,-1240.027437499,-1137.620478735 -gdb_129485,c1c(cn(n1)C(=O)N)N,4.4319,1.10959,0.88839,2.4357,71.41,-0.2077,-0.0143,0.1935,1229.2259,0.114431,-450.183336,-450.174832,-450.173888,-450.216982,30.904,-1502.624893783,-1510.619358443,-1518.916282441,-1399.992659288 -gdb_129486,c1c(nnn1C(=O)N)N,4.67381,1.11219,0.89936,1.0664,66.93,-0.2202,-0.0364,0.1838,1201.6251,0.102472,-466.222375,-466.214201,-466.213257,-466.25533,29.908,-1378.51804629,-1385.830408667,-1393.53433666,-1281.829577043 -gdb_129487,c1c(nnn1C(=O)N)O,4.71823,1.11274,0.90039,1.4899,62.31,-0.2412,-0.0439,0.1973,1175.4728,0.090206,-486.100619,-486.092829,-486.091884,-486.133226,28.521,-1314.385998981,-1321.05077207,-1328.161076549,-1224.216720735 -gdb_129488,c1cn(nc1N)C(=O)N,4.13147,1.17135,0.91356,3.1994,71.56,-0.2169,-0.0089,0.208,1197.5027,0.114684,-450.192838,-450.184545,-450.1836,-450.225863,30.806,-1508.587484301,-1516.71435336,-1525.010649849,-1405.565566717 -gdb_129489,c1cn(nc1O)C(=O)N,4.16076,1.17134,0.91402,2.4783,66.64,-0.2379,-0.016,0.2219,1172.4053,0.102378,-470.071691,-470.063684,-470.06274,-470.104648,29.421,-1444.837589973,-1452.255373862,-1459.959301855,-1348.51056591 -gdb_129490,c1nc(nn1C(=O)N)N,4.37853,1.16739,0.92234,3.3611,66.53,-0.2286,-0.0226,0.2059,1172.1601,0.10338,-466.256987,-466.248934,-466.24799,-466.289756,29.579,-1400.237387798,-1407.625678764,-1415.329606757,-1303.432201877 -gdb_129491,c1nc(nn1C(=O)N)O,4.44122,1.16573,0.92336,1.36,61.71,-0.2531,-0.0318,0.2214,1148.4301,0.091238,-486.133716,-486.126066,-486.125122,-486.16616,27.969,-1335.154664354,-1341.907288703,-1349.018220691,-1244.883102141 -gdb_129492,NC(=O)N1C=NNC1=N,2.9248,1.6529,1.05608,3.0469,65.15,-0.2214,-0.0062,0.2152,1034.618,0.103117,-466.242156,-466.234361,-466.233417,-466.274615,28.997,-1390.930801819,-1398.480990107,-1406.1849181,-1293.931088108 -gdb_129493,c1n[nH]c(=O)n1C(=O)N,2.94946,1.58222,1.06276,4.8343,60.63,-0.2397,-0.0231,0.2166,1031.145,0.091036,-486.130351,-486.12265,-486.121706,-486.163092,28.017,-1333.043096569,-1339.763717959,-1346.874649947,-1242.957904529 -gdb_129494,NC(=O)N1C=NOC1=N,2.97211,1.63915,1.05649,2.0616,61.52,-0.2527,-0.022,0.2308,1020.3381,0.090498,-486.099863,-486.092495,-486.091551,-486.131963,27.495,-1313.911602177,-1320.841184064,-1327.952116052,-1223.424176868 -gdb_129495,c1noc(=O)n1C(=O)N,3.00565,1.57319,1.06587,6.4605,56.98,-0.2745,-0.0386,0.236,1015.4348,0.078056,-505.984197,-505.976764,-505.97582,-506.016803,26.768,-1253.601084678,-1259.601325736,-1266.119261719,-1170.168743056 -gdb_129496,c1c(nn(n1)C(=O)N)N,4.37256,1.16505,0.921,3.8428,68.09,-0.2288,-0.0318,0.1969,1180.7203,0.102783,-466.224831,-466.216674,-466.215729,-466.257862,29.778,-1380.059208394,-1387.382238424,-1395.085538908,-1283.418429831 -gdb_129497,c1c(nn(n1)C(=O)N)O,4.39962,1.16656,0.92207,2.5876,63.27,-0.2512,-0.0394,0.2118,1154.5812,0.090394,-486.103085,-486.095175,-486.094231,-486.136308,28.414,-1315.933436175,-1322.522908184,-1329.633840172,-1226.150703473 -gdb_129498,c1cnn(c1N)C(=O)N,2.78017,1.73116,1.06832,1.0119,70.17,-0.2053,-0.0044,0.2009,1046.1424,0.114923,-450.194141,-450.186118,-450.185174,-450.226641,30.471,-1509.405128528,-1517.701425017,-1525.998349015,-1406.053768719 -gdb_129499,c1nc(n(n1)C(=O)N)N,2.88967,1.72115,1.07934,1.5723,65.15,-0.2281,-0.0125,0.2156,1020.375,0.10349,-466.263029,-466.255085,-466.254141,-466.295518,29.413,-1404.028797176,-1411.485486623,-1419.189414616,-1307.047908735 -gdb_129500,c1nc(n(n1)C(=O)N)O,2.94572,1.74552,1.09605,4.1682,60.8,-0.2558,-0.03,0.2259,991.7196,0.091704,-486.139816,-486.132542,-486.131598,-486.171737,26.908,-1338.982469254,-1345.971036987,-1353.081968975,-1248.382719834 -gdb_129501,NC(=O)N1N=CNC1=N,2.89805,1.65656,1.05465,6.1397,66.83,-0.2137,-0.0061,0.2076,1043.3152,0.102375,-466.227158,-466.219058,-466.218114,-466.260107,29.78,-1381.519421837,-1388.87821988,-1396.582147873,-1284.827187536 -gdb_129502,c1[nH]c(=O)n(n1)C(=O)N,2.93473,1.65864,1.05986,6.0451,61.32,-0.2418,-0.0135,0.2283,1022.78,0.090625,-486.139859,-486.131917,-486.130973,-486.172998,28.387,-1339.009452141,-1345.578843862,-1352.68977585,-1249.174008683 -gdb_129503,NC(=O)N1N=COC1=N,2.97549,1.64071,1.05775,4.9874,62.67,-0.2373,-0.0195,0.2178,1026.0062,0.089752,-486.102182,-486.094255,-486.093311,-486.1353,28.384,-1315.366795548,-1321.945599904,-1329.056531892,-1225.518174401 -gdb_129504,c1nn(c(=O)o1)C(=O)N,3.00838,1.64906,1.06518,5.7454,57.31,-0.2671,-0.0268,0.2403,1004.616,0.077944,-506.010745,-506.002991,-506.002047,-506.043901,27.137,-1270.26019361,-1276.059004279,-1282.576940262,-1187.172981938 -gdb_129505,c1(nnn(n1)C(=O)N)N,4.61839,1.16372,0.93019,1.8841,63.28,-0.2444,-0.053,0.1914,1155.6725,0.090593,-482.265758,-482.257712,-482.256767,-482.298806,28.979,-1257.137097893,-1263.640601169,-1270.750905648,-1166.88436095 -gdb_129506,c1(nnn(n1)C(=O)N)O,4.68382,1.1612,0.93051,3.3372,58.59,-0.2737,-0.063,0.2107,1132.4543,0.078381,-502.139908,-502.132243,-502.131299,-502.172641,27.403,-1190.436028738,-1196.290060199,-1202.807996182,-1106.723190593 -gdb_129507,c1c(n(nn1)C(=O)N)N,2.80223,1.72911,1.07066,2.1046,66.07,-0.2206,-0.0266,0.194,1027.6408,0.102678,-466.22667,-466.21876,-466.217816,-466.259098,29.681,-1381.213197445,-1388.691222198,-1396.395150191,-1284.194030955 -gdb_129508,NC(=O)N1N=NNC1=N,2.91715,1.65916,1.05775,3.3992,63.21,-0.2354,-0.0429,0.1926,1025.1889,0.089605,-482.243651,-482.235373,-482.234428,-482.277325,29.197,-1243.26475643,-1249.622677618,-1256.732982097,-1153.404840121 -gdb_129509,c1(=O)[nH]nnn1C(=O)N,2.95393,1.65914,1.06241,3.7107,57.81,-0.2694,-0.0509,0.2185,1005.4489,0.078145,-502.153698,-502.145835,-502.144891,-502.186855,27.613,-1199.089377848,-1204.819162527,-1211.33709851,-1115.642603519 -gdb_129510,NC(=O)N1N=NOC1=N,2.97456,1.64304,1.05841,3.134,59.4,-0.265,-0.0651,0.1999,1010.9412,0.076724,-502.104423,-502.096454,-502.09551,-502.137861,27.919,-1168.168871873,-1173.832140598,-1180.350076581,-1084.898427573 -gdb_129511,c1(=O)n(nno1)C(=O)N,3.01037,1.64888,1.06535,4.855,54.17,-0.2993,-0.074,0.2253,990.2176,0.065043,-522.009512,-522.001884,-522.00094,-522.042393,26.602,-1120.882303669,-1125.871000219,-1131.795940197,-1043.9999009889 -gdb_129512,c1cn[nH]c1NC(=O)N,5.15377,0.98363,0.82693,5.3129,69.88,-0.2119,0.0181,0.23,1299.5526,0.115141,-450.179968,-450.171743,-450.170799,-450.213514,30.237,-1500.511443471,-1508.680983142,-1516.97790714,-1397.816458076 -gdb_129513,c1cnoc1NC(=O)N,5.1118,1.01186,0.88647,6.0276,66.83,-0.2341,-0.0078,0.2263,1242.4412,0.10206,-470.030876,-470.022953,-470.022009,-470.064417,28.835,-1419.225810138,-1426.696304783,-1434.400232776,-1323.265251331 -gdb_129514,c1c(onn1)NC(=O)N,5.34041,1.00549,0.85927,7.1588,64.33,-0.245,-0.0308,0.2141,1236.7007,0.089259,-486.07279,-486.064802,-486.063858,-486.106388,28.669,-1296.92305102,-1303.463577327,-1310.574509315,-1207.375634193 -gdb_129515,c1c(cn[nH]1)NC(=O)N,5.14247,0.97721,0.82211,5.7094,69.65,-0.2081,0.0236,0.2317,1304.6962,0.115403,-450.179138,-450.171015,-450.170071,-450.212519,30.1,-1499.990611001,-1508.2241565901,-1516.521080588,-1397.192086621 -gdb_129516,c1c(nn[nH]1)NC(=O)N,5.26854,1.0029,0.8432,2.0505,65.67,-0.2228,0.001,0.2237,1260.2766,0.103512,-466.225429,-466.217606,-466.216662,-466.258318,28.834,-1380.434458776,-1387.967076812,-1395.671004805,-1283.704573935 -gdb_129517,c1c(con1)NC(=O)N,5.22529,0.97812,0.82458,5.6422,65.21,-0.2276,-0.0095,0.2181,1283.3208,0.102278,-470.030657,-470.022778,-470.021834,-470.063669,28.934,-1419.088385667,-1426.5864907081,-1434.290418701,-1322.795874599 -gdb_129518,c1c(nno1)NC(=O)N,5.29047,1.0041,0.84455,4.6936,61.93,-0.2399,-0.0377,0.2023,1241.8953,0.089873,-486.07782,-486.070049,-486.069105,-486.110716,28.24,-1300.07942129,-1306.75611705,-1313.867049038,-1210.091493145 -gdb_129519,c1nc(on1)NC(=O)N,5.29398,1.04533,0.87809,5.2742,62.65,-0.2575,-0.0179,0.2395,1214.668,0.090856,-486.100992,-486.093285,-486.092341,-486.134263,27.54,-1314.620059838,-1321.336916174,-1328.447848162,-1224.867447568 -gdb_129520,c1c[nH]nc1NC(=O)N,5.11023,0.99834,0.83611,2.4781,69.79,-0.2127,0.0241,0.2368,1289.6165,0.115556,-450.188615,-450.180586,-450.179642,-450.221714,29.959,-1505.937513794,-1514.230045229,-1522.526969227,-1402.962031876 -gdb_129521,c1[nH]nc(n1)NC(=O)N,5.20297,1.01325,0.85487,2.8889,65.48,-0.2283,0.0088,0.2372,1257.7277,0.103993,-466.246039,-466.238174,-466.23723,-466.279508,28.552,-1393.367419266,-1400.873681924,-1408.577609917,-1297.001489645 -gdb_129522,c1c(n[nH]n1)NC(=O)N,5.24219,1.00571,0.84469,3.9077,65.52,-0.2289,-0.0007,0.2282,1259.0878,0.104044,-466.229093,-466.221236,-466.220292,-466.262084,28.73,-1382.733651752,-1390.244934482,-1397.948862475,-1286.067772829 -gdb_129523,c1(n[nH]nn1)NC(=O)N,5.28083,1.01304,0.88198,4.8142,61.63,-0.2527,-0.0261,0.2266,1220.8377,0.091708,-482.261189,-482.253494,-482.25255,-482.294473,27.544,-1254.270009272,-1260.993768207,-1268.104700195,-1164.165364453 -gdb_129524,c1conc1NC(=O)N,5.17279,0.99679,0.83663,2.5203,65.8,-0.2428,-0.0064,0.2364,1270.1654,0.102503,-470.039161,-470.031366,-470.030421,-470.072164,28.73,-1424.424722203,-1431.975538,-1439.678838484,-1328.126563554 -gdb_129525,c1nc(no1)NC(=O)N,5.29815,1.01229,0.85244,4.6524,61.68,-0.2565,-0.0233,0.2332,1241.2678,0.090749,-486.097803,-486.090094,-486.089149,-486.130993,27.635,-1312.618933637,-1319.334534955,-1326.444839434,-1222.815493138 -gdb_129526,c1c(non1)NC(=O)N,5.23405,1.00601,0.84459,5.4872,62,-0.2603,-0.0391,0.2212,1241.9231,0.090239,-486.062359,-486.054642,-486.053698,-486.095337,27.951,-1290.377504641,-1297.088085887,-1304.199017875,-1200.441032234 -gdb_129527,c1(nnon1)NC(=O)N,5.38743,1.00846,0.85243,5.5682,58.58,-0.2756,-0.0685,0.2071,1222.8714,0.077686,-502.099325,-502.091642,-502.090698,-502.132585,27.218,-1164.969830991,-1170.81256729,-1177.330503273,-1081.587690089 -gdb_129528,c1cn[nH]c1OC(=O)N,5.16664,1.07509,0.88998,4.9403,65.13,-0.2258,0.0155,0.2413,1211.2299,0.102619,-470.062623,-470.05465,-470.053706,-470.095997,28.694,-1439.147338361,-1446.586457556,-1454.290385549,-1343.081985551 -gdb_129529,c1cnoc1OC(=O)N,5.0127,1.01606,0.99973,4.2393,60.81,-0.2572,-0.0095,0.2477,1168.4976,0.089182,-489.909883,-489.901988,-489.901044,-489.944256,27.729,-1355.572552196,-1362.172064349,-1369.282996337,-1266.87164501 -gdb_129530,c1c(onn1)OC(=O)N,5.22129,1.03359,0.96971,5.9804,57.8,-0.2704,-0.0379,0.2325,1152.0368,0.076358,-505.94883,-505.940843,-505.939899,-505.982784,27.531,-1231.407973875,-1237.060574947,-1243.57851093,-1148.8215143851 -gdb_129531,c1c(cn[nH]1)OC(=O)N,5.16755,1.02575,0.85611,4.4998,64.65,-0.2257,0.0213,0.247,1247.211,0.10273,-470.055839,-470.047882,-470.046938,-470.090023,28.805,-1434.890317305,-1442.339476644,-1450.043404637,-1339.333246785 -gdb_129532,c1c(nn[nH]1)OC(=O)N,5.2847,1.05579,0.88012,2.8623,60.67,-0.2427,-0.0027,0.24,1202.4252,0.090601,-486.098305,-486.090527,-486.089583,-486.131553,27.722,-1312.933943155,-1319.606246352,-1326.71717834,-1223.166898178 -gdb_129533,c1c(con1)OC(=O)N,5.19016,1.02443,0.85876,5.3735,60.92,-0.2468,-0.0129,0.2338,1227.6223,0.089348,-489.90467,-489.896803,-489.895858,-489.938901,27.822,-1352.3013477791,-1358.918430184,-1366.028734663,-1263.511334315 -gdb_129534,c1c(nno1)OC(=O)N,5.2922,1.05661,0.88079,4.65,57.16,-0.2602,-0.0415,0.2186,1185.2423,0.076811,-505.951048,-505.943188,-505.942244,-505.98469,27.188,-1232.7997888371,-1238.532083552,-1245.050019535,-1150.017546539 -gdb_129535,c1nc(on1)OC(=O)N,5.17748,1.07281,1.00117,4.0475,56.57,-0.2864,-0.024,0.2624,1127.7041,0.077708,-505.974252,-505.966502,-505.965558,-506.008066,26.585,-1247.360507673,-1253.161828378,-1259.679764361,-1164.686196923 -gdb_129536,c1c[nH]nc1OC(=O)N,5.13336,1.04997,0.87279,1.104,64.65,-0.233,0.0221,0.2551,1231.2996,0.102704,-470.062551,-470.054609,-470.053665,-470.096405,28.807,-1439.102157713,-1446.560729687,-1454.26465768,-1343.338009223 -gdb_129537,c1[nH]nc(n1)OC(=O)N,5.07568,1.03581,1.01165,1.8391,59.44,-0.2626,0.0036,0.2662,1152.8464,0.091113,-486.123328,-486.115542,-486.114597,-486.157021,27.411,-1328.636100862,-1335.303383987,-1342.413688466,-1239.14829739 -gdb_129538,c1c(n[nH]n1)OC(=O)N,5.26613,1.05842,0.88146,2.7408,60.47,-0.2501,-0.004,0.2461,1201.3334,0.091147,-486.102747,-486.094903,-486.093959,-486.136383,27.61,-1315.721338133,-1322.352225736,-1329.463157724,-1226.197766648 -gdb_129539,c1conc1OC(=O)N,5.18864,1.04769,0.87248,2.4258,60.91,-0.2619,-0.01,0.2519,1213.2555,0.089384,-489.911544,-489.903671,-489.902727,-489.945638,27.763,-1356.614844645,-1363.228161996,-1370.339093984,-1267.738862448 -gdb_129540,c1nc(no1)OC(=O)N,5.17332,1.04839,0.98572,2.3922,56.07,-0.2859,-0.0303,0.2556,1140.816,0.077814,-505.972993,-505.965312,-505.964368,-506.006516,26.528,-1246.570473842,-1252.415092668,-1258.933028651,-1163.713557973 -gdb_129541,c1c(non1)OC(=O)N,5.24854,1.05672,0.87962,5.1305,57.22,-0.285,-0.0444,0.2405,1186.6667,0.077041,-505.934177,-505.926273,-505.925329,-505.968714,26.952,-1222.213084498,-1227.917768817,-1234.4357048,-1139.992462755 -gdb_129542,c1(nnon1)OC(=O)N,5.2001,1.05224,0.9857,4.9307,53.33,-0.3059,-0.0756,0.2303,1122.5274,0.064425,-521.973683,-521.965877,-521.964933,-522.007507,26.372,-1098.3992837081,-1103.276283656,-1109.201223634,-1022.108622015 -gdb_129543,NC(C#C)C1=CC=NO1,3.27807,1.14608,1.06113,2.6406,73.24,-0.2551,-0.0186,0.2364,1164.8261,0.11264,-416.751979,-416.743675,-416.742731,-416.785614,30.296,-1529.4954566721,-1537.6166781501,-1545.913602148,-1427.4725334161 -gdb_129544,NC(C#C)C1=CN=NO1,3.32604,1.14385,1.04545,2.6072,69.9,-0.2653,-0.0468,0.2185,1149.0404,0.099948,-432.79241,-432.784112,-432.783168,-432.82605,29.909,-1406.262101707,-1413.497907986,-1421.201835979,-1310.6196899631 -gdb_129545,NC(C#C)C1=CNN=N1,3.31777,1.1206,1.03947,3.5522,72.59,-0.2429,-0.0066,0.2363,1176.4818,0.113784,-412.937362,-412.92908,-412.928136,-412.971056,30.294,-1484.94984778,-1493.0842469471,-1501.381170945,-1382.603757389 -gdb_129546,NC(C#C)C1=CON=N1,3.37041,1.21161,0.93481,2.6408,68.13,-0.2585,-0.0457,0.2127,1173.3959,0.100074,-432.792742,-432.784529,-432.783584,-432.826218,29.795,-1406.470434695,-1413.7595792391,-1421.462879723,-1310.725111475 -gdb_129547,NC(C#C)C1=NC=NN1,3.27867,1.2924,0.96508,1.9773,71.18,-0.2547,0.0023,0.2569,1156.9787,0.114573,-412.966773,-412.958555,-412.957611,-413.000453,29.869,-1503.405514979,-1511.580074722,-1519.87699872,-1401.050639462 -gdb_129548,NC(C#C)C1=NC=NO1,3.21696,1.24084,1.02574,1.0542,68.05,-0.2663,-0.0333,0.2331,1135.6087,0.100968,-432.815856,-432.807629,-432.806685,-432.849999,29.22,-1420.974677721,-1428.2550371391,-1435.958965132,-1325.647903004 -gdb_129549,NC(C#C)C1=NNC=N1,3.21924,1.2185,1.01828,4.1162,71.38,-0.2437,0.0011,0.2448,1158.998,0.114176,-412.963088,-412.954747,-412.953802,-412.99702,30.232,-1501.093144314,-1509.19052045,-1517.486816939,-1398.8964010651 -gdb_129550,NC(C#C)C1=NNN=C1,3.33141,1.116,1.03327,0.925,72.01,-0.2468,-0.0111,0.2357,1179.6748,0.114424,-412.942413,-412.934116,-412.933172,-412.976458,30.046,-1488.119395739,-1496.244382271,-1504.541306269,-1385.993561007 -gdb_129551,NC(C#C)C1=NOC=C1,3.21989,1.19535,0.98573,2.7599,72.23,-0.247,-0.0145,0.2325,1180.1944,0.112539,-416.750633,-416.74233,-416.741386,-416.78445,30.408,-1528.650829558,-1536.772678545,-1545.069602543,-1426.74211294 -gdb_129552,NC(C#C)C1=NOC=N1,3.25515,1.23726,0.99619,1.5344,67.53,-0.258,-0.0322,0.2258,1145.9252,0.100986,-432.814548,-432.806401,-432.805456,-432.848042,29.247,-1420.153895949,-1427.484456087,-1435.187756571,-1324.419867891 -gdb_129553,NC(C#C)C1=NON=C1,3.26479,1.23329,0.93867,2.3167,67.63,-0.2647,-0.0501,0.2145,1170.2637,0.100354,-432.77473,-432.766533,-432.765589,-432.808484,29.489,-1395.167742587,-1402.466927275,-1410.170855268,-1299.596866869 -gdb_129554,NC(C#C)C1=NON=N1,3.26533,1.21032,1.01801,3.1981,64.92,-0.2675,-0.075,0.1925,1129.6795,0.088016,-448.817175,-448.809047,-448.808103,-448.850953,28.827,-1273.198190748,-1279.6514933041,-1286.762425292,-1184.019749213 -gdb_129555,NC(C#N)C1=CC=NN1,3.27385,1.22121,0.98157,3.5861,71.3,-0.2523,-0.0089,0.2434,1163.0915,0.115397,-413.006724,-412.998581,-412.997637,-413.04038,29.29,-1528.475127038,-1536.696749956,-1544.993673954,-1426.105191305 -gdb_129556,NC(C#N)C1=CC=NO1,3.30369,1.14323,1.06132,5.1412,68.22,-0.2717,-0.0392,0.2325,1141.466,0.102176,-432.856259,-432.848298,-432.847354,-432.889772,28.321,-1446.3279238481,-1453.77520066,-1461.479128653,-1350.605818461 -gdb_129557,NC(C#N)C1=CN=NN1,3.44312,1.15459,0.95922,4.5754,67.49,-0.2698,-0.0299,0.24,1167.5765,0.103082,-429.038441,-429.030407,-429.029463,-429.07208,28.42,-1399.773658647,-1407.1744997931,-1414.878427786,-1303.770429228 -gdb_129558,NC(C#N)C1=CN=NO1,3.40507,1.13565,1.0513,3.8621,64.74,-0.2926,-0.0613,0.2313,1126.0822,0.089565,-448.897214,-448.889261,-448.888317,-448.930644,27.96,-1323.423383599,-1329.98650023,-1337.097432218,-1234.026568932 -gdb_129559,NC(C#N)C1=CNN=C1,3.32964,1.10344,0.97901,5.7397,70.99,-0.2516,-0.0005,0.2511,1197.2432,0.115437,-413.005443,-412.997282,-412.996338,-413.039282,29.337,-1527.671288009,-1535.881615765,-1544.178539763,-1425.416186423 -gdb_129560,NC(C#N)C1=CNN=N1,3.35616,1.12511,1.04105,5.2558,67.55,-0.2679,-0.0209,0.2469,1150.1217,0.103466,-429.044826,-429.036922,-429.035978,-429.078294,28.22,-1403.780303612,-1411.262720928,-1418.966648921,-1307.669770154 -gdb_129561,NC(C#N)C1=CON=C1,3.33909,1.1953,0.91081,3.6673,66.74,-0.2745,-0.0277,0.2468,1185.0584,0.102448,-432.85679,-432.848935,-432.847991,-432.890085,28.171,-1446.661131127,-1454.174923893,-1461.878851886,-1350.802228778 -gdb_129562,NC(C#N)C1=CON=N1,3.3688,1.11114,1.03648,3.9858,64.08,-0.2836,-0.0595,0.2241,1141.0735,0.089714,-448.897386,-448.889491,-448.888547,-448.930854,27.801,-1323.531315147,-1330.1308273001,-1337.241759288,-1234.158345822 -gdb_129563,NC(C#N)C1=NC=NN1,3.51258,1.23236,0.94762,4.4014,66.83,-0.2745,-0.0114,0.2631,1153.346,0.10442,-429.071948,-429.064208,-429.063264,-429.104926,27.754,-1420.79960271,-1428.384931502,-1436.088859495,-1324.381589842 -gdb_129564,NC(C#N)C1=NC=NO1,3.38644,1.16916,1.08314,2.5856,63.49,-0.2923,-0.0515,0.2407,1107.8923,0.0907,-448.920029,-448.912221,-448.911277,-448.953459,27.198,-1337.740001434,-1344.39410687,-1351.505038858,-1248.343186767 -gdb_129565,NC(C#N)C1=NNC=C1,3.2886,1.12836,1.03972,4.5201,71.23,-0.2596,-0.0016,0.258,1170.2483,0.115569,-413.010207,-413.002116,-413.001172,-413.044135,29.27,-1530.660740885,-1538.914994271,-1547.211918269,-1428.4614876 -gdb_129566,NC(C#N)C1=NNC=N1,3.3283,1.16499,1.05554,4.7519,66.75,-0.2666,-0.0147,0.2519,1135.2592,0.104059,-429.071563,-429.063635,-429.062691,-429.105407,28.036,-1420.558011745,-1428.025368845,-1435.729296838,-1324.683421671 -gdb_129567,NC(C#N)C1=NNN=C1,3.38886,1.1147,1.03752,2.7252,67.06,-0.2731,-0.0263,0.2468,1153.6219,0.104108,-429.049687,-429.041772,-429.040828,-429.083488,27.962,-1406.830624861,-1414.306139578,-1422.010067571,-1310.9290519 -gdb_129568,NC(C#N)C1=NOC=C1,3.27166,1.1905,0.99126,2.8753,67.25,-0.2711,-0.0308,0.2403,1154.8803,0.102185,-432.857197,-432.849254,-432.84831,-432.890886,28.371,-1446.91652729,-1454.375099264,-1462.079027257,-1351.304863487 -gdb_129569,NC(C#N)C1=NOC=N1,3.31858,1.21601,1.01821,2.5173,62.9,-0.2799,-0.047,0.2329,1119.7039,0.090702,-448.920136,-448.912347,-448.911402,-448.953631,27.201,-1337.807144897,-1344.473173004,-1351.583477483,-1248.451118315 -gdb_129570,NC(C#N)C1=NON=C1,3.31219,1.23407,0.93928,2.1088,62.74,-0.2868,-0.0657,0.2212,1145.8947,0.089941,-448.878819,-448.870958,-448.870014,-448.912479,27.504,-1311.880355544,-1318.501203003,-1325.612134991,-1222.627867947 -gdb_129571,NC(C#N)C1=NON=N1,3.31645,1.22797,0.99574,3.5921,59.52,-0.2947,-0.0931,0.2016,1109.2439,0.077449,-464.919785,-464.911991,-464.911046,-464.953309,26.937,-1188.982717894,-1194.756428203,-1201.273736677,-1106.02226304 -gdb_129572,NC(CO)C1=CN=NO1,4.09261,1.0075,0.83495,4.2887,67.29,-0.2596,-0.0361,0.2235,1303.3356,0.124038,-471.16594,-471.157213,-471.156269,-471.199939,31.25,-1503.6370658,-1512.3801486971,-1521.2700687,-1394.592944343 -gdb_129573,NC(CO)C1=NC=NO1,4.14244,0.95867,0.92464,1.8419,66.74,-0.2681,-0.0341,0.234,1275.5514,0.125819,-471.191853,-471.183525,-471.182581,-471.226162,29.844,-1519.897706517,-1528.891165505,-1537.781085508,-1411.04811285 -gdb_129574,NC(CO)C1=NNC=N1,3.99107,1.00608,0.87724,3.8651,69.6,-0.2246,0.0074,0.232,1300.1324,0.138374,-451.334209,-451.325491,-451.324547,-451.368409,31.454,-1596.956439226,-1606.593722448,-1616.076638456,-1481.300882945 -gdb_129575,NC(CO)C1=NOC=N1,4.0856,1.00326,0.85721,2.3649,65.8,-0.2594,-0.0329,0.2265,1291.4496,0.125846,-471.191411,-471.183148,-471.182203,-471.225095,29.848,-1519.620347539,-1528.6545946121,-1537.5438871061,-1410.378560747 -gdb_129576,NC(CO)C1=NON=N1,4.08803,0.99519,0.85679,2.1554,62.83,-0.272,-0.0782,0.1938,1277.9679,0.11269,-487.193865,-487.185597,-487.184653,-487.227718,29.551,-1372.556083281,-1380.698012556,-1388.994936554,-1269.797719477 -gdb_129577,NC(N)=[NH+]C1=CC=N[N-]1,4.99291,1.0248,0.85156,6.086,74.92,-0.2009,0.0233,0.2242,1288.3158,0.127792,-430.278842,-430.270786,-430.269841,-430.311692,30.676,-1550.284829842,-1559.448971278,-1568.338263772,-1440.41553405 -gdb_129578,NC(N)=[NH+]C1=CN=N[N-]1,5.19334,1.05076,0.87459,12.65,73.86,-0.1945,-0.0132,0.1813,1235.1349,0.113203,-446.296056,-446.287878,-446.286934,-446.329114,30.174,-1412.482598424,-1420.681003509,-1428.977927507,-1309.121198471 -gdb_129579,NC(N)=[NH+]C1=NC=N[N-]1,5.14715,1.0837,0.89584,10.4541,72.91,-0.1942,-0.0101,0.1841,1214.5793,0.114125,-446.328309,-446.320323,-446.319379,-446.360967,29.682,-1432.721646201,-1441.040533014,-1449.337457012,-1329.109242648 -gdb_129580,c1nc(on1)N=C(N)N,5.10401,1.08084,0.89319,5.4881,71.69,-0.2268,-0.0227,0.2042,1209.3271,0.103068,-466.209771,-466.201977,-466.201033,-466.242598,29.009,-1370.608922854,-1378.159738651,-1385.863666644,-1273.840132455 -gdb_129581,NC(N)=[NH+]C1=N[N-]N=N1,5.27092,1.07176,0.89117,13.3814,68.06,-0.2231,-0.0251,0.198,1199.7995,0.102338,-462.350448,-462.342531,-462.341587,-462.383091,29.055,-1298.009896608,-1305.482901289,-1313.186829282,-1200.765454387 -gdb_129582,c1(nnon1)N=C(N)N,5.14224,1.05389,0.87591,6.0891,66.78,-0.2371,-0.0542,0.1829,1208.0717,0.09024,-482.210428,-482.2028,-482.201856,-482.24291,28.37,-1222.417024923,-1229.182826961,-1236.293758949,-1131.809117886 -gdb_129583,[NH3+]C1(CC1)C1=CN=N[N-]1,3.72911,1.24906,1.02571,6.1118,74.31,-0.2336,0.011,0.2446,1148.8665,0.13832,-414.167158,-414.159271,-414.158327,-414.199972,30.119,-1628.80628603,-1638.9656567401,-1648.448572748,-1512.5370259471 -gdb_129584,c1nc(on1)C2(CC2)N,3.71087,1.33691,1.07098,1.3261,71.06,-0.2613,-0.0233,0.2379,1097.0834,0.125954,-434.052073,-434.044373,-434.043428,-434.084666,28.955,-1568.86035126,-1578.248513409,-1587.137805903,-1459.189975821 -gdb_129585,[NH3+]C1(CC1)C1=N[N-]N=N1,3.74382,1.30659,1.05442,6.6868,70.03,-0.2655,0.0006,0.2661,1106.9668,0.126314,-430.214562,-430.206719,-430.205775,-430.247657,29.257,-1509.948551322,-1519.2463521751,-1528.1362721781,-1400.2329952351 -gdb_129586,C1CC1(c2nnon2)N,3.7558,1.29752,1.04922,2.0281,66.97,-0.2661,-0.0716,0.1945,1096.8548,0.112747,-450.05151,-450.043808,-450.042864,-450.084897,28.592,-1419.902892349,-1428.400619227,-1436.697543225,-1317.108133023 -gdb_129587,NC12CC1N1N=CN=C21,4.03706,1.53785,1.29731,2.9866,70.01,-0.2462,-0.0158,0.2304,952.9089,0.115828,-412.930414,-412.923722,-412.922778,-412.961301,26.433,-1480.589915248,-1489.722053725,-1498.018977723,-1376.482407094 -gdb_129588,C#Cc1c([nH]nc1O)N,2.08566,1.87536,0.98902,3.2788,74.03,-0.2031,0.0195,0.2226,1106.477,0.101308,-432.859082,-432.850535,-432.849591,-432.891811,32.18,-1448.099381755,-1455.178938293,-1462.882866286,-1351.8853093121 -gdb_129589,C#Cc1c(onc1O)N,2.09614,1.88527,0.9932,2.4622,70.39,-0.2124,0.0045,0.217,1089.2331,0.088499,-452.716034,-452.707886,-452.706942,-452.748459,30.864,-1370.606412818,-1377.047792703,-1384.1587246911,-1280.9391417721 -gdb_129590,C(#N)c1c([nH]nc1O)N,2.08742,1.89717,0.99509,5.8643,67.9,-0.2281,0.0013,0.2294,1079.5027,0.09133,-448.966676,-448.958605,-448.957661,-448.999158,29.806,-1367.011413757,-1373.500484326,-1380.611416314,-1277.019720558 -gdb_129591,C(#N)c1c(onc1O)N,2.09456,1.90868,0.99905,3.5757,64.49,-0.2409,-0.0147,0.2262,1062.5084,0.078308,-468.822086,-468.814313,-468.813369,-468.854351,28.679,-1288.550825942,-1294.338341449,-1300.8562774321,-1205.160527423 -gdb_129592,c1c(c([nH]n1)N)C2CC2,2.94748,1.36431,0.98544,3.2617,78.19,-0.1995,0.0387,0.2382,1189.1095,0.150314,-398.132571,-398.124213,-398.123269,-398.165975,31.629,-1755.706803591,-1766.459797815,-1776.535709828,-1633.430399851 -gdb_129593,NC1=C(C=NN1)C1CN1,2.97848,1.37705,0.99477,3.9859,74.65,-0.2101,0.0301,0.2402,1156.9654,0.139249,-414.171992,-414.163822,-414.162878,-414.205121,30.597,-1631.839664536,-1641.821450199,-1651.304366207,-1515.768069788 -gdb_129594,NC1=C(C=NN1)C1CO1,3.05106,1.30629,0.96552,3.495,72.04,-0.2136,0.0276,0.2412,1175.1457,0.126125,-434.053505,-434.045315,-434.04437,-434.087332,29.964,-1569.758944148,-1578.839626887,-1587.728919381,-1460.862914815 -gdb_129595,c1c(c([nH]n1)N)N2CC2,3.03296,1.35939,1.01465,2.1687,76.25,-0.1974,0.0361,0.2335,1159.8593,0.138478,-414.164536,-414.156399,-414.155455,-414.197826,30.627,-1627.160957432,-1637.163450892,-1646.6463669,-1511.190391633 -gdb_129596,c1c(c(on1)N)C2CC2,3.01547,1.35172,0.98497,3.9778,74.91,-0.2099,0.014,0.224,1175.3138,0.137233,-417.990684,-417.982615,-417.981671,-418.023871,30.573,-1678.942372603,-1688.988164184,-1698.471080192,-1563.267363543 -gdb_129597,NC1=C(C=NO1)C1CN1,3.0689,1.36945,0.99998,3.5449,71.35,-0.2203,0.0058,0.2261,1138.095,0.126246,-434.029762,-434.021878,-434.020934,-434.062694,29.533,-1554.859997961,-1564.132698454,-1573.022618457,-1445.402348073 -gdb_129598,NC1=C(C=NO1)C1CO1,3.18797,1.26822,0.96465,4.5504,69.07,-0.2176,0.0059,0.2235,1165.301,0.113001,-453.911206,-453.903277,-453.902333,-453.94446,29.001,-1492.735979452,-1501.091889296,-1509.388813294,-1390.217951595 -gdb_129599,c1c(c(on1)N)N2CC2,3.11809,1.34391,1.01338,3.4435,73.19,-0.2056,0.0109,0.2164,1146.4448,0.125289,-434.021068,-434.013183,-434.012239,-434.054038,29.682,-1549.404434715,-1558.676507699,-1567.5664277021,-1439.970630169 -gdb_129600,C(=O)c1c([nH]nc1N)N,2.39206,1.68881,0.99165,4.7915,72.77,-0.2004,-0.0217,0.1787,1109.5587,0.114312,-450.16615,-450.157672,-450.156728,-450.198765,31.889,-1491.8405241091,-1499.851304003,-1508.148228001,-1388.561327835 -gdb_129601,C(=O)c1c(noc1N)N,2.45324,1.67557,0.99678,3.3706,68.85,-0.2231,-0.0359,0.1872,1090.8075,0.101315,-470.024946,-470.016757,-470.015813,-470.057314,30.83,-1415.504681768,-1422.808259019,-1430.512187012,-1318.808054904 -gdb_129602,C(=O)c1c([nH]nc1O)N,2.53035,1.66576,1.00541,6.7733,68.35,-0.2209,-0.0374,0.1835,1080.0875,0.102496,-470.045273,-470.037325,-470.036381,-470.077518,29.718,-1428.2600572111,-1435.714864131,-1443.418792124,-1331.48624674 -gdb_129603,C(=O)c1c(onc1O)N,2.60102,1.65187,1.01064,6.1377,64.82,-0.2408,-0.0523,0.1885,1061.7381,0.08941,-489.901948,-489.894264,-489.89332,-489.933978,28.654,-1350.5932682811,-1357.325184833,-1364.4361168211,-1260.422107508 -gdb_129604,C#CCc1cn[nH]c1N,3.29599,1.24655,0.95808,2.8273,76.31,-0.2005,0.0372,0.2378,1184.1403,0.125318,-396.91241,-396.903801,-396.902856,-396.945798,32.158,-1617.8964145561,-1626.714798533,-1635.604091027,-1508.9809324441 -gdb_129605,C#CCc1cnoc1N,3.34493,1.25595,0.96318,3.5198,72.94,-0.2134,0.0105,0.2239,1162.9485,0.112303,-416.770153,-416.761874,-416.760929,-416.803279,30.972,-1540.899805238,-1549.036714441,-1557.33301093,-1438.557479901 -gdb_129606,C#CCc1c([nH]nn1)N,3.32593,1.28185,0.96694,4.7539,72.8,-0.216,0.0118,0.2278,1154.0347,0.113133,-412.95121,-412.942809,-412.941865,-412.984479,31.157,-1493.639592412,-1501.6993180081,-1509.996242006,-1391.0268106961 -gdb_129607,C#CCc1c(onn1)N,3.33632,1.29089,0.97402,4.5944,70,-0.2269,-0.0181,0.2089,1133.4816,0.099497,-432.815607,-432.8073,-432.806356,-432.848729,30.795,-1420.81842798,-1428.048586678,-1435.752514671,-1324.850966574 -gdb_129608,C#CCc1c(cn[nH]1)N,3.14248,1.2559,0.96985,2.3809,76.67,-0.193,0.0239,0.2169,1183.3958,0.125261,-396.907532,-396.898857,-396.897913,-396.941174,32.21,-1614.835425654,-1623.6123940371,-1632.50231404,-1506.079330828 -gdb_129609,C#CCc1c(nn[nH]1)N,3.41736,1.17943,0.88624,4.0283,73.16,-0.2138,0.0066,0.2204,1232.1845,0.113225,-412.950821,-412.942297,-412.941353,-412.984872,30.911,-1493.3954914111,-1501.3780334,-1509.674957398,-1391.273421733 -gdb_129610,C#CCc1c(cno1)N,3.27771,1.27041,0.95431,3.5094,73.16,-0.2116,-0.0059,0.2057,1168.2272,0.112234,-416.760861,-416.752485,-416.75154,-416.794279,30.966,-1535.06899161,-1543.14503244,-1551.441328929,-1432.9098989011 -gdb_129611,C#CCc1c(nno1)N,3.33873,1.28871,0.965,4.2013,69.65,-0.222,-0.0331,0.1889,1139.3028,0.099822,-432.806931,-432.798653,-432.797709,-432.840311,30.302,-1415.3741598961,-1422.6225163551,-1430.326444348,-1319.568595812 -gdb_129612,c1c(c([nH]n1)N)CC#N,3.32209,1.27083,0.96802,1.4952,71.34,-0.2131,0.0249,0.238,1147.6211,0.114974,-413.021369,-413.013094,-413.012149,-413.054661,30.119,-1537.664996343,-1545.8037880731,-1554.100084562,-1435.066647334 -gdb_129613,c1c(c(on1)N)CC#N,3.39382,1.28329,0.97093,1.671,68.03,-0.2268,-0.0018,0.2251,1126.1648,0.101946,-432.877968,-432.870037,-432.869093,-432.910948,28.948,-1459.950516729,-1467.4166188111,-1475.120546804,-1363.893949045 -gdb_129614,C(C#N)c1c([nH]nn1)N,3.34876,1.3107,0.97808,3.0077,67.83,-0.2289,-0.0006,0.2283,1116.5061,0.10279,-429.05958,-429.051529,-429.050585,-429.092694,29.12,-1413.038571398,-1420.428744891,-1428.132672884,-1316.705899754 -gdb_129615,C(C#N)c1c(onn1)N,3.37966,1.32156,0.98264,1.8146,65.05,-0.241,-0.0307,0.2102,1096.2994,0.089126,-448.922789,-448.914833,-448.913888,-448.955758,28.78,-1339.471926274,-1346.033160378,-1353.143464857,-1249.785829958 -gdb_129616,c1c(c([nH]n1)CC#N)N,3.17763,1.27199,0.97615,1.9765,71.81,-0.207,0.0069,0.2139,1150.7029,0.114851,-413.014816,-413.006453,-413.005509,-413.048453,30.204,-1533.552929866,-1541.6365008041,-1549.933424802,-1431.171071462 -gdb_129617,C(C#N)c1c(nn[nH]1)N,2.99923,1.19229,0.94825,2.7296,68.59,-0.233,-0.0191,0.2139,1184.4056,0.102887,-429.055633,-429.047458,-429.046514,-429.089802,28.945,-1410.561793375,-1417.874155752,-1425.578083745,-1314.8911437261 -gdb_129618,c1c(c(on1)CC#N)N,3.30351,1.29457,0.96369,0.9531,68.27,-0.2247,-0.021,0.2038,1132.2386,0.10184,-432.86755,-432.859515,-432.858571,-432.900787,28.974,-1453.413127967,-1460.813969113,-1468.517897106,-1357.517830096 -gdb_129619,C(C#N)c1c(nno1)N,3.37288,1.31484,0.97435,1.6228,64.84,-0.2354,-0.048,0.1874,1103.0737,0.089405,-448.912534,-448.904607,-448.903663,-448.94571,28.319,-1333.036821479,-1339.616253344,-1346.727185332,-1243.480619526 -gdb_129620,c1c(c([nH]n1)N)CC=O,3.15415,1.29795,0.98597,1.5922,72.83,-0.2084,-0.0313,0.1771,1150.8126,0.12558,-434.093472,-434.085022,-434.084078,-434.12683,30.817,-1594.8385963511,-1603.75612675,-1612.646046753,-1485.648265297 -gdb_129621,c1c(c(on1)N)CC=O,3.1502,1.33567,1.01385,2.5504,69.85,-0.2155,-0.0418,0.1737,1114.691,0.112636,-453.95191,-453.943821,-453.942877,-453.984829,29.612,-1518.2781057881,-1526.533614192,-1534.83053819,-1415.549862416 -gdb_129622,C(C=O)c1c([nH]nn1)N,3.13875,1.34652,1.00373,3.0696,68.99,-0.2201,-0.0406,0.1795,1116.9977,0.113303,-450.131726,-450.123404,-450.12246,-450.165177,29.867,-1470.2391542931,-1478.347825591,-1486.644749589,-1367.4845555431 -gdb_129623,C(C=O)c1c(onn1)N,3.12219,1.37275,1.02431,3.056,66.73,-0.2271,-0.0507,0.1764,1088.0259,0.099671,-469.997301,-469.989065,-469.988121,-470.030489,29.544,-1398.157195463,-1405.431279791,-1413.135207784,-1301.975125979 -gdb_129624,c1c(c([nH]n1)CC=O)N,3.00193,1.15866,0.88096,3.1549,73.06,-0.213,-0.0312,0.1818,1262.3342,0.125027,-434.08689,-434.077961,-434.077017,-434.122449,30.948,-1590.708332113,-1599.3252857011,-1608.215205704,-1482.899148368 -gdb_129625,C(C=O)c1c(nn[nH]1)N,3.22165,1.25689,0.91351,5.3479,68.54,-0.2145,-0.0483,0.1663,1192.69,0.113359,-450.133439,-450.125172,-450.124228,-450.16709,29.473,-1471.3140772101,-1479.4572615031,-1487.754185501,-1368.68498026 -gdb_129626,c1c(c(on1)CC=O)N,3.1255,1.3166,0.98518,2.0395,70.07,-0.2155,-0.0474,0.1682,1135.6465,0.112272,-453.940102,-453.931784,-453.93084,-453.973632,29.872,-1510.8684795161,-1518.980288359,-1527.277212357,-1408.523644143 -gdb_129627,C(C=O)c1c(nno1)N,3.21236,1.3381,0.99279,3.211,66.42,-0.2228,-0.0587,0.1641,1107.1173,0.099749,-469.985156,-469.976871,-469.975927,-470.018774,29.361,-1390.5360986581,-1397.7794350451,-1405.4833630381,-1294.623858044 -gdb_129628,c1c(c([nH]n1)N)CCO,2.9731,1.24741,0.93765,3.1645,74.74,-0.1974,0.0413,0.2387,1231.8233,0.149854,-435.281413,-435.272538,-435.271594,-435.315263,32.991,-1712.430645406,-1722.858589968,-1732.934501981,-1590.178087008 -gdb_129629,c1c(c(on1)N)CCO,2.98264,1.26289,0.95387,4.9531,71.51,-0.2009,0.0213,0.2222,1204.6542,0.136838,-455.140287,-455.131714,-455.13077,-455.173762,31.946,-1636.1437487671,-1645.872648303,-1655.355564311,-1520.393438627 -gdb_129630,C(CO)c1c([nH]nn1)N,3.12302,1.25247,0.92684,4.5315,71.28,-0.2074,0.0191,0.2265,1212.6393,0.137971,-451.320168,-451.311695,-451.310751,-451.353594,31.793,-1588.1455853571,-1597.936608284,-1607.419524292,-1472.00433711 -gdb_129631,C(CO)c1c(onn1)N,3.09049,1.2703,0.94053,5.1325,68.58,-0.2156,-0.0081,0.2075,1187.4228,0.124396,-471.186574,-471.178183,-471.177239,-471.219717,31.398,-1516.585086506,-1525.539012427,-1534.42893243,-1407.003817345 -gdb_129632,c1c(c([nH]n1)CCO)N,2.99503,1.24149,0.9237,3.6802,75.14,-0.1842,0.0353,0.2194,1240.3901,0.149634,-435.275852,-435.266824,-435.26588,-435.310179,33.269,-1708.941067857,-1719.273003542,-1729.348915555,-1586.987831252 -gdb_129633,C(CO)c1c(nn[nH]1)N,3.22295,1.00883,0.81467,3.5235,71.21,-0.209,0.007,0.216,1365.2532,0.137294,-451.31666,-451.307578,-451.306633,-451.351429,32.36,-1585.9442837851,-1595.353153731,-1604.83544223,-1470.645780125 -gdb_129634,c1c(c(on1)CCO)N,3.01795,1.25885,0.92904,4.1722,71.78,-0.2021,0.0045,0.2066,1218.1997,0.136753,-455.130368,-455.121698,-455.120754,-455.164509,31.918,-1629.919486996,-1639.587518159,-1649.070434167,-1514.58709785 -gdb_129635,C(CO)c1c(nno1)N,3.25376,0.99084,0.79575,3.1886,68.7,-0.2241,-0.0316,0.1926,1378.8268,0.123541,-471.173632,-471.164456,-471.163512,-471.208992,31.833,-1508.463865028,-1516.925196384,-1525.8151163871,-1400.27378332 -gdb_129636,C(c1c([nH]nc1O)N)O,2.25134,1.60869,0.97548,2.6136,67.9,-0.1994,0.0394,0.2389,1148.8853,0.125878,-471.218204,-471.209366,-471.208421,-471.251471,32.926,-1536.4331961761,-1545.106625574,-1553.995918068,-1426.929738131 -gdb_129637,C(c1c(onc1O)N)O,2.25702,1.62381,0.98031,1.9594,64.6,-0.2133,0.0192,0.2325,1130.6808,0.113217,-491.076361,-491.06799,-491.067046,-491.109278,31.394,-1459.6963755841,-1467.774298941,-1476.071222939,-1356.710853522 -gdb_129638,C(c1c(c(n[nH]1)O)N)O,3.1379,1.19523,0.89513,0.4878,67.91,-0.2069,0.0213,0.2282,1237.9888,0.125448,-471.21095,-471.201806,-471.200861,-471.245067,33.014,-1531.88124589,-1540.362657534,-1549.251950028,-1422.911170495 -gdb_129639,C(c1c(c(no1)O)N)O,3.03707,1.29881,0.94565,2.113,65.02,-0.2086,-0.0017,0.2069,1169.8678,0.112919,-491.064518,-491.055982,-491.055038,-491.09775,31.572,-1452.2647864971,-1460.239170869,-1468.5360948671,-1349.47692977 -gdb_129640,NC1=C(N)C(=N)C=NN1,2.32273,1.90783,1.05275,3.7032,80.45,-0.1802,-0.0209,0.1593,1074.384,0.127776,-430.255037,-430.246856,-430.245912,-430.287268,31.649,-1535.346978097,-1544.432680908,-1553.322600911,-1425.089254234 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-gdb_129649,C#Cc1c(c(on1)N)N,3.38792,1.30343,0.94659,3.6394,74.41,-0.214,-0.0234,0.1907,1155.1719,0.100717,-432.821583,-432.813035,-432.812091,-432.854534,31.747,-1424.568421764,-1431.647350793,-1439.351278786,-1328.493656319 -gdb_129650,C(#N)c1c(c(on1)N)N,3.38186,1.31114,0.95014,5.6815,68.57,-0.2334,-0.0476,0.1858,1127.6886,0.090306,-448.924581,-448.916399,-448.915454,-448.957304,29.761,-1340.596422402,-1347.015839472,-1354.126143951,-1250.755958872 -gdb_129651,c1c(=O)c(c([nH]n1)N)N,2.33512,1.91071,1.05576,5.6335,74.32,-0.198,-0.0284,0.1696,1053.6134,0.115666,-450.154765,-450.146808,-450.145864,-450.186826,30.554,-1484.696334144,-1493.034046227,-1501.330970225,-1381.069497884 -gdb_129652,c1c(=O)c(c(on1)N)N,2.35188,1.91998,1.06147,3.9156,71.16,-0.2108,-0.053,0.1578,1035.9195,0.101975,-470.002687,-469.994826,-469.993882,-470.034799,29.816,-1401.536958937,-1409.04635914,-1416.750287133,-1304.679689769 -gdb_129653,c1(c([nH]nnc1=O)N)N,2.38857,1.92697,1.07181,7.5802,71,-0.2089,-0.0492,0.1597,1026.8764,0.10277,-466.179502,-466.171551,-466.170607,-466.211705,30.057,-1351.614852933,-1359.067149817,-1366.77107781,-1254.454496918 -gdb_129654,NC1=C(N)C(=O)N=NO1,2.016,1.00233,0.71977,4.8251,61.54,-0.24,-0.0466,0.1935,1475.4142,0.083624,-486.132047,-486.120061,-486.119117,-486.17567,35.646,-1334.107351833,-1338.139097158,-1345.2500291461,-1250.850712731 -gdb_129655,c1c(c(c(=O)[nH]n1)N)N,2.36419,1.90063,1.05682,3.7838,74.23,-0.1988,-0.0313,0.1676,1052.7271,0.116193,-450.174563,-450.166831,-450.165887,-450.206402,30.119,-1497.119757326,-1505.598658934,-1513.895582932,-1393.353614068 -gdb_129656,NC1=C(N)C(=O)NN=N1,2.42307,1.9207,1.07465,2.7359,71.49,-0.2095,-0.0521,0.1574,1023.9119,0.103699,-466.204133,-466.19652,-466.195576,-466.235927,29.349,-1367.071027112,-1374.735422038,-1382.439350031,-1269.654019916 -gdb_129657,c1c(c(c(=O)on1)N)N,2.37646,1.90692,1.06116,6.2591,70.97,-0.2142,-0.0551,0.1591,1036.758,0.102225,-470.01739,-470.009617,-470.008673,-470.049387,29.754,-1410.763223764,-1418.327844759,-1426.031772752,-1313.833791061 -gdb_129658,NC1=C(N)C(=O)ON=N1,2.44046,1.91561,1.07637,5.6883,68.63,-0.2246,-0.0781,0.1465,1010.3765,0.089275,-486.05387,-486.046039,-486.045094,-486.085973,29.536,-1285.05058074,-1291.68962596,-1298.799930439,-1194.565037958 -gdb_129659,C(=O)c1c(c([nH]n1)N)N,3.37822,1.22735,0.90568,6.577,73.01,-0.2102,-0.0392,0.171,1204.1082,0.11406,-450.140804,-450.132212,-450.131267,-450.173883,31.453,-1475.935680995,-1483.874924863,-1492.171221352,-1372.947648897 -gdb_129660,C(=O)c1c(c(on1)N)N,3.2202,1.367,0.96315,3.3472,68.98,-0.2054,-0.0645,0.1409,1125.5345,0.101436,-470.002743,-469.994435,-469.993491,-470.03557,30.247,-1401.572099441,-1408.801003121,-1416.504931114,-1305.163499208 -gdb_129661,C(c1c(c([nH]n1)N)N)O,2.98272,1.29295,0.93458,2.8509,72.22,-0.1821,0.0338,0.2159,1212.4369,0.137952,-451.327928,-451.318548,-451.317604,-451.361997,34.146,-1593.015055197,-1602.2369274611,-1611.719843469,-1477.277295237 -gdb_129662,C(c1c(c(on1)N)N)O,3.03991,1.29045,0.94724,2.4785,69.05,-0.1903,0.0064,0.1967,1190.9814,0.125029,-471.185362,-471.176281,-471.175337,-471.219561,32.853,-1515.824545598,-1524.345490309,-1533.235410312,-1406.905925941 -gdb_129663,c1c(c(n(n1)C=O)N)N,3.4542,1.2861,0.94376,5.4547,72.26,-0.2204,-0.0368,0.1836,1164.5093,0.114355,-450.147292,-450.138944,-450.137999,-450.180193,30.541,-1480.006959387,-1488.099315451,-1496.39561194,-1376.907230687 -gdb_129664,C(=O)n1c(c(nn1)N)N,3.47845,1.30274,0.95435,5.7495,68.3,-0.2325,-0.059,0.1735,1139.852,0.101718,-466.184162,-466.175796,-466.174852,-466.217217,29.958,-1354.539044873,-1361.730925522,-1369.434853515,-1257.913326526 -gdb_129665,C1CC1c2c([nH]nn2)N,3.06649,1.30498,0.98887,4.7365,76.23,-0.2122,0.0115,0.2237,1189.0717,0.138046,-414.171711,-414.163433,-414.162489,-414.205492,30.614,-1631.663334507,-1641.577349198,-1651.060265206,-1516.000875627 -gdb_129666,NC1=C(N=NN1)C1CN1,3.12248,1.31592,0.99416,4.992,72.8,-0.2148,0.0024,0.2172,1159.0875,0.127076,-430.212648,-430.204556,-430.203612,-430.246063,29.561,-1508.747499096,-1517.889050208,-1526.778970211,-1399.232745889 -gdb_129667,NC1=C(N=NN1)C1CO1,3.23867,1.41854,1.05293,4.1906,68.1,-0.2166,0.0091,0.2257,1080.8574,0.114477,-450.095555,-450.087884,-450.08694,-450.128076,28.661,-1447.541526254,-1456.058705911,-1464.355629909,-1344.203344134 -gdb_129668,C1CN1c2c([nH]nn2)N,3.08647,1.40297,1.04461,3.6692,73.08,-0.2106,0.0103,0.2209,1121.3779,0.126558,-430.207221,-430.199311,-430.198367,-430.240256,29.517,-1505.342007753,-1514.597765503,-1523.487685506,-1395.588801126 -gdb_129669,C1CC1c2c(onn2)N,2.99441,1.39295,1.00479,4.9484,72.38,-0.2214,-0.0135,0.2079,1143.8721,0.124208,-434.036136,-434.027921,-434.026977,-434.06956,30.636,-1558.859740327,-1567.924735341,-1576.814655344,-1449.710824867 -gdb_129670,NC1=C(N=NO1)C1CN1,3.19034,1.30185,0.99093,3.8218,70.23,-0.2196,-0.0244,0.1952,1147.2063,0.113242,-450.076277,-450.068247,-450.067303,-450.110158,29.449,-1435.444407752,-1443.736311678,-1452.033235676,-1332.959637872 -gdb_129671,NC1=C(N=NO1)C1CO1,3.3191,1.41476,1.05931,3.7881,65.65,-0.2252,-0.0203,0.2048,1061.1676,0.100676,-469.960938,-469.953269,-469.952325,-469.99331,28.523,-1375.339085696,-1382.968967627,-1390.67289562,-1278.644968868 -gdb_129672,C1CN1c2c(onn2)N,3.14874,1.38514,1.04022,3.9295,70.73,-0.2162,-0.0177,0.1985,1110.8077,0.112511,-450.070869,-450.06291,-450.061966,-450.103816,29.584,-1432.05083908,-1440.387296145,-1448.684220143,-1328.979975794 -gdb_129673,c1c(c(on1)N)NC=N,3.18061,1.26604,0.90999,4.8013,72.54,-0.2106,-0.0079,0.2027,1202.937,0.114195,-450.113802,-450.105466,-450.104522,-450.147416,30.025,-1458.991682977,-1467.091569149,-1475.388493147,-1356.339368194 -gdb_129674,C(=N)Nc1c([nH]nn1)N,3.26419,1.39705,0.98723,3.1414,72.53,-0.1911,0.0122,0.2033,1117.5877,0.115913,-446.30736,-446.299518,-446.298574,-446.340107,29.552,-1419.57596016,-1427.985208269,-1436.282132267,-1316.019404908 -gdb_129675,C(=N)Nc1c(onn1)N,3.27082,1.41323,1.00818,4.5868,69.38,-0.2015,-0.0152,0.1863,1089.345,0.102205,-466.169579,-466.161838,-466.160894,-466.201978,29.087,-1345.388081126,-1352.9721549,-1360.676082893,-1248.350716875 -gdb_129676,c1c(c(on1)NC=N)N,3.07377,1.31672,0.92638,5.4882,74.57,-0.212,-0.0091,0.2029,1192.4637,0.114213,-450.106495,-450.098239,-450.097295,-450.140013,29.896,-1454.406474714,-1462.556561606,-1470.853485604,-1351.693919067 -gdb_129677,C(=N)Nc1c(nno1)N,3.23722,1.2901,0.92705,5.7968,71.38,-0.2254,-0.0303,0.1951,1174.2602,0.10137,-466.155097,-466.146797,-466.145853,-466.18852,29.753,-1336.300495788,-1343.533792031,-1351.237720024,-1239.905700753 -gdb_129678,c1c(c([nH]n1)N)NC=O,3.11222,1.27613,0.90948,6.3671,71.28,-0.2123,0.01,0.2223,1195.0196,0.115105,-450.160849,-450.152611,-450.151667,-450.194069,29.949,-1488.5140989,-1496.675480954,-1504.972404952,-1385.614545571 -gdb_129679,c1c(c(on1)N)NC=O,3.20083,1.27013,0.91376,5.1464,67.57,-0.2312,-0.018,0.2132,1175.8095,0.101856,-470.015654,-470.007505,-470.00656,-470.04929,28.8,-1409.67386814,-1417.002545751,-1424.705846235,-1313.772922688 -gdb_129680,C(=O)Nc1c([nH]nn1)N,3.31031,1.40466,0.99269,1.6048,67.82,-0.2061,-0.0014,0.2047,1091.2226,0.103664,-466.208759,-466.201095,-466.200151,-466.241415,28.421,-1369.973883746,-1377.606275713,-1385.310203706,-1273.097789308 -gdb_129681,C(=O)Nc1c(onn1)N,3.31608,1.42267,1.01272,2.6477,64.84,-0.2166,-0.0247,0.1919,1063.6638,0.089905,-486.07029,-486.062711,-486.061767,-486.102671,28.035,-1295.35427852,-1302.151456008,-1309.262387996,-1205.04318324 -gdb_129682,c1c(c([nH]n1)NC=O)N,3.05531,1.34914,0.94054,4.3747,71.54,-0.217,-0.0098,0.2072,1164.6594,0.115686,-450.165412,-450.157423,-450.156479,-450.198195,29.333,-1491.377422467,-1499.695054262,-1507.99197826,-1388.203647705 -gdb_129683,C(=O)Nc1c(nn[nH]1)N,3.23584,1.32847,0.94651,4.6669,67.55,-0.2329,-0.0239,0.209,1142.1641,0.103308,-466.205738,-466.197779,-466.196834,-466.238787,28.447,-1368.078179057,-1375.525455869,-1383.228756353,-1271.448695656 -gdb_129684,c1c(c(on1)NC=O)N,3.09473,1.31783,0.92883,6.4061,69.32,-0.2309,-0.0245,0.2064,1167.2874,0.101873,-470.007418,-469.999359,-469.998415,-470.040821,28.742,-1404.505704016,-1411.890857437,-1419.59478543,-1308.458548967 -gdb_129685,C(=O)Nc1c(nno1)N,3.25964,1.29077,0.92923,5.9862,66.18,-0.2442,-0.0452,0.199,1149.3065,0.08898,-486.055033,-486.046923,-486.045978,-486.088343,28.641,-1285.780373707,-1292.244343916,-1299.354648395,-1196.052234288 -gdb_129686,c1c(c([nH]n1)C2CC2)N,2.86407,1.39991,0.99338,3.0948,78.79,-0.1899,0.0297,0.2196,1183.2511,0.15031,-398.130224,-398.12183,-398.120886,-398.163791,31.639,-1754.234039968,-1764.964443868,-1775.040355881,-1632.059920195 -gdb_129687,NC1=C(NN=C1)C1CN1,2.89895,1.41241,1.00329,2.4008,75.22,-0.1999,0.0187,0.2186,1150.9657,0.139295,-414.168508,-414.160349,-414.159405,-414.201557,30.614,-1629.65342318,-1639.642111442,-1649.12502745,-1513.531627712 -gdb_129688,NC1=C(NN=C1)C1CO1,3.00568,1.34327,0.9875,3.1971,72.71,-0.2038,0.0135,0.2173,1160.1066,0.126322,-434.052118,-434.043976,-434.043032,-434.085376,29.76,-1568.888589165,-1577.999392336,-1586.889312339,-1459.635507211 -gdb_129689,c1c(c([nH]n1)N2CC2)N,2.90322,1.50981,1.04417,2.2896,75.82,-0.1877,0.0344,0.2221,1118.093,0.13849,-414.162231,-414.153932,-414.152988,-414.195695,30.734,-1625.714549187,-1635.615386189,-1645.098302197,-1509.853169954 -gdb_129690,NC1=C(NN=C1)OC=N,3.29474,1.1923,0.91488,1.6601,70.36,-0.2067,0.0044,0.2111,1214.9503,0.113956,-450.123679,-450.1151,-450.114156,-450.158139,30.334,-1465.18958937,-1473.136990855,-1481.433914853,-1363.068147201 -gdb_129691,c1c(c([nH]n1)OC=O)N,3.2743,1.18511,0.91064,1.8183,65.58,-0.2138,-0.015,0.1988,1195.4776,0.101655,-470.025735,-470.017373,-470.016429,-470.059638,29.399,-1415.999786369,-1423.194804563,-1430.898732556,-1320.26638582 -gdb_129692,C#Cc1c(c(n[nH]1)O)N,3.44601,1.28828,0.93876,1.4476,76.43,-0.1924,-0.0107,0.1817,1154.4972,0.100822,-432.852534,-432.843682,-432.842738,-432.8857,32.554,-1443.990452823,-1450.878619116,-1458.582547109,-1348.050601813 -gdb_129693,C(#N)c1c(c(n[nH]1)O)N,3.44493,1.29531,0.94225,3.1917,70.15,-0.213,-0.0327,0.1803,1126.5021,0.090611,-448.95669,-448.948251,-448.947306,-448.989649,30.367,-1360.745108883,-1367.00325614,-1374.113560619,-1271.052737477 -gdb_129694,C(=O)c1c(c(n[nH]1)O)N,3.39856,1.25353,0.91665,2.9151,70.83,-0.2082,-0.0543,0.154,1167.0367,0.101636,-470.033931,-470.02549,-470.024546,-470.066796,30.784,-1421.142850133,-1428.288295116,-1435.992223109,-1324.758095242 -gdb_129695,C1CC1c2c(nn[nH]2)N,2.98381,1.38015,0.99593,4.6629,75.1,-0.2036,0.0074,0.2111,1165.0751,0.138399,-414.172948,-414.164817,-414.163873,-414.206317,30.473,-1632.43956314,-1642.445821654,-1651.928737662,-1516.518570552 -gdb_129696,NC1=C(NN=N1)C1CN1,3.04137,1.40541,1.02192,2.9121,71.74,-0.2164,-0.0063,0.21,1120.6087,0.127516,-430.212392,-430.204511,-430.203567,-430.245375,29.294,-1508.586856792,-1517.860812303,-1526.750732306,-1398.801019697 -gdb_129697,NC1=C(NN=N1)C1CO1,3.19119,1.31442,0.99188,3.7789,69.21,-0.2131,-0.0052,0.2078,1140.3862,0.114333,-450.094205,-450.086343,-450.085399,-450.127189,28.68,-1446.694389104,-1455.091714542,-1463.38863854,-1343.646743651 -gdb_129698,C1CN1c2c(nn[nH]2)N,3.0153,1.49734,1.05425,4.0359,72.33,-0.2006,0.0095,0.2101,1094.3724,0.126682,-430.204566,-430.196614,-430.19567,-430.237541,29.49,-1503.675971358,-1512.90537373,-1521.795293733,-1393.885114191 -gdb_129699,NC1=C(NN=N1)OC=N,3.44968,1.19284,0.91545,1.9651,66.94,-0.2234,-0.0104,0.213,1191.3219,0.102009,-466.163477,-466.15518,-466.154236,-466.197566,29.105,-1341.559021208,-1348.794199978,-1356.498127971,-1245.582147167 -gdb_129700,C(=O)Oc1c(nn[nH]1)N,3.41054,1.18025,0.91352,0.6686,62.13,-0.2302,-0.027,0.2032,1173.03,0.089636,-486.064863,-486.056766,-486.055822,-486.098569,28.205,-1291.948787177,-1298.420915003,-1305.531846991,-1202.469141322 -gdb_129701,NC1=C(O)C(=N)C=NN1,2.36767,1.91749,1.06215,3.0577,76.64,-0.1879,-0.0272,0.1607,1050.131,0.115331,-450.138901,-450.13108,-450.130136,-450.170858,30.268,-1474.741531368,-1483.164584675,-1491.461508673,-1371.049434172 -gdb_129702,NC1=C(O)C(=N)N=NN1,2.41835,1.93168,1.07653,4.5806,72.9,-0.2013,-0.0477,0.1536,1024.0788,0.102786,-466.165138,-466.157381,-466.156436,-466.197154,29.555,-1342.601313657,-1350.175347287,-1357.878647771,-1245.3236134591 -gdb_129703,NC1=C(O)C(=N)NN=C1,2.36586,1.922,1.06167,1.7653,75.66,-0.1904,-0.0267,0.1637,1050.2122,0.115497,-450.149082,-450.141392,-450.140447,-450.180852,30.247,-1481.130200497,-1489.635457483,-1497.931753972,-1377.320759118 -gdb_129704,NC1=C(O)C(=N)NN=N1,2.43369,1.93452,1.07871,1.0521,72.85,-0.2004,-0.0497,0.1507,1022.1085,0.102979,-466.177184,-466.169592,-466.168648,-466.208919,29.595,-1350.160287071,-1357.8378596861,-1365.5417876791,-1252.706256844 -gdb_129705,NC1=C(O)C(=N)ON=C1,2.38415,1.91836,1.06418,3.1806,72.47,-0.2073,-0.0498,0.1575,1034.9483,0.101849,-469.996226,-469.988558,-469.987614,-470.028132,29.566,-1397.482623288,-1405.113132728,-1412.817060721,-1300.496087266 -gdb_129706,NC1=C(O)C(=N)ON=N1,2.4484,1.92244,1.0779,2.5332,70,-0.2184,-0.0771,0.1413,1009.9117,0.088836,-486.031894,-486.024142,-486.023198,-486.063919,29.434,-1271.260442956,-1277.949061387,-1285.059993375,-1180.725954472 -gdb_129707,C#Cc1c(c([nH]n1)N)O,3.45635,1.29756,0.94759,2.2113,74.66,-0.2123,-0.0055,0.2067,1152.888,0.101121,-432.844266,-432.83555,-432.834605,-432.877836,31.802,-1438.802208411,-1445.775715928,-1453.479016412,-1343.115871037 -gdb_129708,C(#N)c1c(c([nH]n1)N)O,3.44695,1.30459,0.95011,5.4596,68.6,-0.2293,-0.0278,0.2015,1126.0858,0.090964,-448.94912,-448.940824,-448.939879,-448.982265,29.594,-1355.994865753,-1362.342746797,-1369.453051276,-1266.419211021 -gdb_129709,c1c(=O)c(c(on1)N)O,2.39558,1.92878,1.06922,3.4728,67.65,-0.2162,-0.0594,0.1569,1012.8045,0.089323,-489.88237,-489.874748,-489.873803,-489.914264,28.924,-1338.307897079,-1345.078719189,-1352.189023668,-1248.051395082 -gdb_129710,c1c(c(c(=O)on1)O)N,2.40155,1.92255,1.06863,5.4128,66.64,-0.2246,-0.0604,0.1642,1014.497,0.089765,-489.897095,-489.88959,-489.888646,-489.928884,28.618,-1347.547967104,-1354.392207767,-1361.503139755,-1257.225576662 -gdb_129711,C(=O)c1c(c([nH]n1)N)O,3.40871,1.22971,0.90733,5.0617,68.85,-0.2244,-0.0472,0.1772,1184.6373,0.101221,-470.017599,-470.008932,-470.007988,-470.0513,30.464,-1410.8943731451,-1417.8980010941,-1425.601929087,-1315.0342157781 -gdb_129712,C(c1c(c([nH]n1)N)O)O,3.03705,1.31952,0.95342,1.2766,68.2,-0.1969,0.0247,0.2217,1178.6673,0.126004,-471.208955,-471.200164,-471.19922,-471.242394,32.409,-1530.6293654351,-1539.332287756,-1548.2222077591,-1421.233838938 -gdb_129713,c1c(c(c(nn1)N)O)O,2.41728,1.87859,1.06077,4.4991,67.91,-0.2286,-0.0225,0.2061,1034.7395,0.102484,-470.028581,-470.020923,-470.019979,-470.060414,29.43,-1417.785676983,-1425.422461513,-1433.126389506,-1320.753332804 -gdb_129714,c1c(c(n(n1)C=O)N)O,3.43837,1.29539,0.94414,5.2767,68.81,-0.2169,-0.0398,0.1772,1140.109,0.10125,-470.022858,-470.014401,-470.013457,-470.056027,30.097,-1414.194442976,-1421.329847815,-1429.033775808,-1318.000450821 -gdb_129715,c1c(c(c(nn1)O)N)O,2.42075,1.87923,1.05879,3.6518,68.85,-0.2164,-0.0167,0.1997,1033.5117,0.102348,-470.035376,-470.027699,-470.026755,-470.067081,29.983,-1422.049600638,-1429.674462497,-1437.37839049,-1324.936935307 -gdb_129716,NC1=C(O)C=NNC1=N,2.36001,1.905,1.05478,2.0629,76.19,-0.182,-0.0229,0.1591,1053.2173,0.114786,-450.143577,-450.135543,-450.134599,-450.175666,31.208,-1477.675763452,-1485.965157342,-1494.26208134,-1374.066497444 -gdb_129717,c1c(c(c(=O)[nH]n1)N)O,2.38088,1.90302,1.05835,3.5461,70.48,-0.1999,-0.0318,0.1681,1032.5822,0.103052,-470.050877,-470.043135,-470.042191,-470.082745,29.777,-1431.776617647,-1439.360691421,-1447.064619414,-1334.766236283 -gdb_129718,NC1=C(O)C=NOC1=N,2.37858,1.90383,1.05801,3.7972,72.92,-0.2001,-0.045,0.155,1037.1385,0.100982,-469.991512,-469.983417,-469.982473,-470.023866,30.617,-1394.524545862,-1401.887108959,-1409.591036952,-1297.819133872 -gdb_129719,c1c(c(n(n1)C=O)O)N,3.53056,1.29011,0.94963,5.8031,67.83,-0.2334,-0.0369,0.1965,1142.9868,0.102143,-470.026374,-470.018394,-470.01745,-470.05894,29.166,-1416.40076462,-1423.835491252,-1431.539419245,-1319.828384538 -gdb_129720,C(=O)n1c(c(nn1)N)O,3.5533,1.30501,0.95933,5.5866,63.8,-0.2487,-0.0603,0.1884,1119.3767,0.089461,-486.061516,-486.053509,-486.052565,-486.094227,28.619,-1289.848514554,-1296.3771181901,-1303.4880501781,-1199.744497244 -gdb_129721,c1c(c(c(nn1)O)N)O,2.42075,1.87923,1.05879,3.6518,68.85,-0.2164,-0.0167,0.1997,1033.5117,0.102348,-470.035376,-470.027699,-470.026755,-470.067081,29.983,-1422.049600638,-1429.674462497,-1437.37839049,-1324.936935307 -gdb_129722,C(=O)n1c(c(nn1)O)N,3.45396,1.31569,0.9563,5.328,64.5,-0.2308,-0.0644,0.1664,1114.6643,0.089235,-486.062064,-486.05391,-486.052966,-486.094897,29.013,-1290.192389486,-1296.628749299,-1303.7396812871,-1200.164928274 -gdb_129723,NC1=C(O)N=NNC1=N,2.43019,1.92485,1.0747,0.8137,73.47,-0.1952,-0.0464,0.1487,1023.0386,0.102811,-466.178105,-466.170405,-466.16946,-466.209911,29.999,-1350.73822286,-1358.348024503,-1366.0513249871,-1253.328745772 -gdb_129724,NC1=C(O)N=NNC1=O,2.445,1.9271,1.07833,2.0433,67.76,-0.2129,-0.0552,0.1578,1002.566,0.090959,-486.084296,-486.076827,-486.075883,-486.115982,28.641,-1304.143169574,-1311.009373052,-1318.12030504,-1213.395955539 -gdb_129725,NC1=C(O)N=NOC1=N,2.44571,1.91679,1.07483,3.1885,70.51,-0.2129,-0.0698,0.1431,1009.5576,0.088306,-486.033182,-486.025119,-486.024174,-486.065515,30.226,-1272.068674548,-1278.56213768,-1285.672442159,-1181.727458836 -gdb_129726,c1(c(nnoc1=O)O)N,2.46102,1.92445,1.08025,4.9118,64.87,-0.2292,-0.0805,0.1487,988.5821,0.07629,-505.933166,-505.925352,-505.924408,-505.965285,29.041,-1221.578672899,-1227.339833028,-1233.8577690111,-1137.840734394 -gdb_129727,C#Cc1c(c([nH]n1)O)N,3.35729,1.30206,0.94287,2.3638,73.23,-0.2184,-0.0042,0.2143,1151.0679,0.101746,-432.846096,-432.837748,-432.836804,-432.878785,31.291,-1439.950549881,-1447.15498071,-1454.858908703,-1343.711377078 -gdb_129728,C(#N)c1c(c([nH]n1)O)N,3.35461,1.30922,0.94643,5.0614,67.26,-0.2402,-0.0281,0.2121,1123.339,0.091579,-448.951572,-448.943651,-448.942706,-448.984036,29.022,-1357.533517821,-1364.11671474,-1371.227019219,-1267.53052946 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-gdb_129737,NC1=C(OC=N)C=NN1,3.33849,1.13551,0.87419,2.5955,71.05,-0.2132,0.0136,0.2268,1256.7779,0.114211,-450.126832,-450.118393,-450.117448,-450.160786,30.183,-1467.168125247,-1475.203377992,-1483.499674481,-1364.729163524 -gdb_129738,NC1=C(OC=N)C=NO1,3.40675,1.13254,0.88657,2.1031,67.49,-0.2247,-0.0065,0.2183,1231.9647,0.100895,-469.981645,-469.973448,-469.972504,-470.015554,29.271,-1388.3329145591,-1395.6314717381,-1403.335399731,-1292.603279064 -gdb_129739,NC1=C(OC=N)N=NN1,3.44728,1.15502,0.87316,3.6403,68.45,-0.2206,-0.0064,0.2142,1236.4196,0.1022,-466.167486,-466.159204,-466.158259,-466.201349,29.128,-1344.074704789,-1351.319296194,-1359.022596678,-1247.956013714 -gdb_129740,NC1=C(OC=N)N=NO1,3.20876,1.47508,1.05147,5.2914,64.14,-0.222,-0.0213,0.2007,1046.6259,0.089357,-486.034352,-486.026823,-486.025879,-486.066615,27.909,-1272.802860078,-1279.631413016,-1286.742345004,-1182.4177187361 -gdb_129741,NC1=C(OC=N)ON=C1,3.31492,1.18045,0.88323,1.5869,69.26,-0.2164,-0.0162,0.2002,1230.562,0.100983,-469.976802,-469.968497,-469.967553,-470.010784,29.171,-1385.293888472,-1392.5246746791,-1400.228602672,-1289.610061134 -gdb_129742,NC1=C(OC=N)ON=N1,3.55083,1.1532,0.87387,1.6504,67.28,-0.2199,-0.0435,0.1764,1220.2825,0.088089,-486.020384,-486.011954,-486.01101,-486.054904,28.938,-1264.037814366,-1270.300981695,-1277.411913683,-1175.0689608371 -gdb_129743,c1c(c([nH]n1)N)OC=O,3.34118,1.13273,0.8753,3.9854,66,-0.221,-0.0043,0.2167,1229.8743,0.101898,-470.029742,-470.021484,-470.020539,-470.063426,29.23,-1418.514214932,-1425.774494062,-1433.477794546,-1322.643389912 -gdb_129744,c1c(c(on1)N)OC=O,3.41454,1.12954,0.88503,2.3421,62.67,-0.2324,-0.0178,0.2147,1206.9332,0.08858,-489.884132,-489.876115,-489.875171,-489.917717,28.338,-1339.4135679371,-1345.936523992,-1353.04745598,-1250.218183659 -gdb_129745,C(=O)Oc1c([nH]nn1)N,3.42819,1.1519,0.87787,5.7868,63.22,-0.2318,-0.0112,0.2205,1207.9743,0.089781,-486.06914,-486.061058,-486.060114,-486.102614,28.232,-1294.6326431701,-1301.114183631,-1308.225115619,-1205.007415227 -gdb_129746,C(=O)Oc1c(onn1)N,3.44706,1.14835,0.88841,4.3202,60.42,-0.2413,-0.0396,0.2017,1186.1824,0.075743,-505.92964,-505.921579,-505.920635,-505.963128,28.236,-1219.366076165,-1224.972241571,-1231.4901775541,-1136.487197481 -gdb_129747,c1c(c(on1)OC=O)N,3.28437,1.17767,0.89049,3.5845,63.53,-0.2273,-0.027,0.2003,1201.4309,0.088618,-489.87763,-489.869519,-489.868575,-489.911396,28.224,-1335.3335044191,-1341.7974746281,-1348.9084066161,-1246.2516992701 -gdb_129748,C(=O)Oc1c(nno1)N,3.51256,1.14871,0.88162,2.2848,60.97,-0.2342,-0.0516,0.1825,1191.3116,0.075865,-505.920267,-505.912121,-505.911177,-505.954287,27.853,-1213.4844343081,-1219.0372614491,-1225.5551974321,-1130.939390412 -gdb_129749,c1c(c(on1)C2CC2)N,2.98831,1.33304,0.99554,3.8012,77.71,-0.2022,-0.0016,0.2005,1185.6912,0.136963,-417.984054,-417.975701,-417.974757,-418.018362,30.621,-1674.781987933,-1684.649566958,-1694.132482966,-1559.810416462 -gdb_129750,NC1=C(ON=C1)C1CN1,3.03338,1.34418,0.99961,3.5391,74.24,-0.2102,-0.0138,0.1964,1157.0832,0.125995,-434.023039,-434.014943,-434.013999,-434.056553,29.582,-1550.641254954,-1559.780923539,-1568.670843542,-1441.548815304 -gdb_129751,NC1=C(ON=C1)C1CO1,3.13292,1.42281,1.04274,3.1372,69.01,-0.2115,-0.012,0.1995,1092.1384,0.113473,-453.904035,-453.896354,-453.89541,-453.936725,28.563,-1488.236112413,-1496.747644489,-1505.044568487,-1385.36416948 -gdb_129752,c1c(c(on1)N2CC2)N,2.99422,1.43037,1.04811,2.7861,74.27,-0.2058,-0.0042,0.2016,1121.5069,0.125518,-434.01841,-434.010501,-434.009557,-434.051467,29.476,-1547.736515793,-1556.993528561,-1565.883448564,-1438.35730453 -gdb_129753,C#Cc1c(c(no1)O)N,3.46994,1.30279,0.94812,3.0276,73.29,-0.2121,-0.0316,0.1805,1133.3319,0.08844,-452.70283,-452.694645,-452.6937,-452.735345,30.704,-1362.320783982,-1368.738946034,-1375.849250513,-1272.709988746 -gdb_129754,C(=O)c1c(c(no1)O)N,3.43379,1.25964,0.92224,5.6596,67.23,-0.2345,-0.0678,0.1667,1149.9177,0.088663,-489.878681,-489.870622,-489.869678,-489.911273,29.449,-1335.993016378,-1342.489617055,-1349.600549043,-1246.174515663 -gdb_129755,C1CC1c2c(nno2)N,3.09312,1.31957,1.00286,3.3687,73.76,-0.2442,-0.0301,0.214,1165.0241,0.124421,-434.032436,-434.024162,-434.023218,-434.066156,30.067,-1556.537957027,-1565.56592901,-1574.455849013,-1447.574784231 -gdb_129756,NC1=C(ON=N1)C1CN1,3.17951,1.32379,1.00394,3.2422,70.91,-0.2277,-0.0413,0.1863,1137.7201,0.113466,-450.069937,-450.061879,-450.060935,-450.103436,28.924,-1431.466000692,-1439.740334366,-1448.037258364,-1328.741522374 -gdb_129757,NC1=C(ON=N1)C1CO1,3.2025,1.43323,1.05469,3.9035,65.74,-0.2211,-0.0377,0.1834,1065.9456,0.10098,-469.949967,-469.942355,-469.941411,-469.982573,28.012,-1368.454684457,-1376.120334401,-1383.824262394,-1271.907404735 -gdb_129758,C1CN1c2c(nno2)N,3.15954,1.40219,1.05012,3.9812,71.02,-0.2139,-0.0308,0.1831,1103.6507,0.112952,-450.063224,-450.055336,-450.054391,-450.096422,28.98,-1427.253532775,-1435.634542979,-1443.930839468,-1324.340174248 -gdb_129759,NC1=C2C(O)CN2N=C1,2.72511,1.56252,1.04268,3.0689,74.09,-0.193,0.0247,0.2178,1105.7693,0.126267,-434.030438,-434.022394,-434.021449,-434.063216,29.952,-1555.284194045,-1564.456493098,-1573.345785592,-1445.729907771 -gdb_129760,NC1=C2C(O)CN2N=N1,2.87976,1.53384,1.05094,5.0739,70.24,-0.2088,0.0076,0.2164,1083.3944,0.114345,-450.071612,-450.063856,-450.062912,-450.103973,28.943,-1432.5170782671,-1440.980919659,-1449.277843657,-1329.078494707 -gdb_129761,NC1=C2C3CC3N2N=C1,3.30136,1.66077,1.24943,2.8618,76.62,-0.1938,0.0041,0.198,987.6846,0.127174,-396.86931,-396.862288,-396.861344,-396.90059,27.827,-1590.850776656,-1600.665017416,-1609.554937419,-1480.6125055721 -gdb_129762,NC1=C2C3CC3N2N=N1,3.56393,1.60523,1.2372,4.4422,72.8,-0.2068,-0.0117,0.1951,977.9277,0.115114,-412.908645,-412.901801,-412.900857,-412.939802,26.924,-1466.929671827,-1475.966428936,-1484.263352934,-1362.991591103 -gdb_129763,C1C=Cc2c1n[nH]c2N,3.3707,1.58206,1.0862,2.9634,79.65,-0.1877,0.009,0.1967,1058.2015,0.127734,-396.952,-396.944597,-396.943653,-396.98356,28.999,-1642.739495866,-1652.314655697,-1661.2045757,-1532.676927302 -gdb_129764,C1C=Cc2c1noc2N,3.47584,1.57567,1.09256,3.5617,76.48,-0.1962,-0.0032,0.1929,1039.4278,0.114907,-416.81013,-416.803122,-416.802178,-416.841264,27.846,-1565.9857325311,-1574.920205673,-1583.217129671,-1462.3934092661 -gdb_129765,c1c(c2n(n1)CC=C2)N,3.34528,1.64177,1.11058,2.6232,81.15,-0.185,-0.0184,0.1666,1040.8662,0.127882,-396.949747,-396.942493,-396.941549,-396.981381,28.079,-1641.325718089,-1650.9943767611,-1659.884296764,-1531.309585191 -gdb_129766,C1C=Cc2n1nnc2N,3.54432,1.62327,1.12308,4.3066,76.92,-0.1988,-0.0321,0.1668,1017.1294,0.116094,-412.991113,-412.984175,-412.98323,-413.02232,26.967,-1518.679084039,-1527.656855302,-1535.953151791,-1414.772378765 -gdb_129767,C1C=Cc2c1c([nH]n2)N,3.35511,1.59211,1.08915,3.4385,78.8,-0.1987,0.0003,0.199,1053.3914,0.12793,-396.952398,-396.945037,-396.944093,-396.983917,28.843,-1642.9892444481,-1652.5907596571,-1661.48067966,-1532.9009480151 -gdb_129768,C1C=Cc2c1c(on2)N,3.45745,1.58678,1.09608,4.2262,75.16,-0.2101,-0.0199,0.1902,1034.3544,0.115179,-416.810357,-416.803409,-416.802465,-416.841453,27.592,-1566.1281770741,-1575.1003007561,-1583.397224754,-1462.5120084671 -gdb_129769,c1c(c2n(n1)C=CC2)N,3.32647,1.65106,1.11258,2.8711,79.92,-0.1882,-0.0086,0.1796,1037.3906,0.127723,-396.948859,-396.941653,-396.940709,-396.980372,28.156,-1640.7684900971,-1650.467269201,-1659.357189204,-1530.67642861 -gdb_129770,C1C=Cn2c1c(nn2)N,3.52878,1.63057,1.1249,4.5783,75.33,-0.2051,-0.0279,0.1772,1014.027,0.115893,-412.989317,-412.982403,-412.981459,-413.020486,27.01,-1517.5520778751,-1526.544909354,-1534.841833352,-1413.621527259 -gdb_129771,C1Cc2c(n[nH]c2N)C1,3.13763,1.51109,1.04724,3.1121,79.2,-0.1981,0.0352,0.2332,1125.8549,0.151758,-398.157718,-398.149853,-398.148908,-398.189903,30.421,-1771.486772414,-1782.5491285751,-1792.624413079,-1648.4454352031 -gdb_129772,C1Cc2c(noc2N)C1,3.22676,1.50548,1.05388,3.8968,75.85,-0.2072,0.0144,0.2216,1106.4187,0.138891,-418.016393,-418.008913,-418.007969,-418.048163,29.305,-1695.075001484,-1705.4903958661,-1714.973311874,-1578.510812171 -gdb_129773,c1c(c2n(n1)CCC2)N,3.12231,1.56614,1.07038,3.0443,79.56,-0.1867,0.036,0.2226,1107.5165,0.152027,-398.156385,-398.148632,-398.147688,-398.188714,29.506,-1770.650302917,-1781.7829400861,-1791.858852099,-1647.699327002 -gdb_129774,C1Cc2c(nnn2C1)N,3.29372,1.54706,1.08178,4.7637,75.36,-0.2029,0.0138,0.2168,1084.3633,0.140309,-414.198143,-414.190718,-414.189774,-414.230016,28.381,-1648.2496523951,-1658.6989322631,-1668.181848271,-1531.389906343 -gdb_129775,C1Cn2c1c(c(n2)O)N,3.13626,1.52517,1.05425,1.5988,73.82,-0.1876,0.0225,0.2101,1091.0096,0.126444,-434.04218,-434.034174,-434.03323,-434.074679,30.022,-1562.652404723,-1571.848549118,-1580.738469121,-1452.923043438 -gdb_129776,C1CNc2c1c([nH]n2)N,3.23854,1.53454,1.06426,3.3774,76.1,-0.1844,0.0436,0.228,1091.119,0.140345,-414.199131,-414.1913,-414.190355,-414.231164,30.157,-1648.869631287,-1659.064142501,-1668.546431,-1532.110286675 -gdb_129777,C1CNc2c1c(on2)N,3.33441,1.52871,1.06942,4.4099,72.62,-0.2055,0.0298,0.2353,1072.7668,0.127712,-434.059702,-434.052332,-434.051388,-434.091291,28.841,-1573.647617421,-1583.24285754,-1592.132777543,-1463.347222946 -gdb_129778,C1COc2c1c([nH]n2)N,3.30659,1.54276,1.07034,4.5742,71.77,-0.2005,0.0367,0.2372,1069.5453,0.127794,-434.075213,-434.06753,-434.066586,-434.10734,29.026,-1583.3809095201,-1592.779739322,-1601.669659325,-1473.418114887 -gdb_129779,C1COc2c1c(on2)N,3.39873,1.53732,1.07505,5.4603,68.3,-0.2145,0.0217,0.2362,1052.0014,0.115054,-453.933909,-453.926581,-453.925636,-453.965894,27.726,-1506.9823162791,-1515.715359032,-1524.011655521,-1403.667979501 -gdb_129780,C1c2c(noc2N)CN1,3.31466,1.50105,1.05707,3.4578,71.71,-0.2127,0.0108,0.2236,1080.9587,0.127771,-434.04831,-434.040894,-434.03995,-434.080097,28.617,-1566.499034893,-1576.065409598,-1584.955329601,-1456.3228872 -gdb_129781,C1c2c(n[nH]c2N)CO1,3.28313,1.51178,1.05071,4.0395,71.96,-0.2091,0.0264,0.2355,1080.17,0.127292,-434.068968,-434.061016,-434.060072,-434.102527,28.945,-1579.462115815,-1588.692145696,-1597.582065699,-1470.39791407 -gdb_129782,C1c2c(noc2N)CO1,3.38517,1.50479,1.05745,3.6167,68.71,-0.2192,0.004,0.2232,1060.8849,0.114557,-453.925906,-453.918473,-453.917529,-453.958058,27.797,-1501.9603617521,-1510.62751606,-1518.924440058,-1398.750818977 -gdb_129783,c1[nH]c2c(n1)c([nH]n2)N,3.48772,1.68223,1.13763,1.0422,70.82,-0.1886,0.0086,0.1973,982.284,0.105571,-429.068326,-429.061217,-429.060273,-429.099606,27.358,-1418.526765112,-1426.508052083,-1434.211980076,-1321.043241962 -gdb_129784,c1[nH]c2c(n1)c(on2)N,3.58811,1.67829,1.14448,1.9379,67.98,-0.1971,-0.0101,0.187,963.6918,0.092516,-448.923767,-448.917047,-448.916103,-448.954605,26.326,-1340.085630076,-1347.422465304,-1354.533397292,-1249.062312081 -gdb_129785,c1nc2c([nH]nc2o1)N,3.57297,1.68232,1.14611,3.1732,66.43,-0.2066,-0.0075,0.1991,962.1293,0.093174,-448.936557,-448.92979,-448.928846,-448.967599,25.874,-1348.111470186,-1355.418812491,-1362.529744479,-1257.216164027 -gdb_129786,c1nc2c(onc2o1)N,3.67606,1.67782,1.15293,3.3078,63.75,-0.2166,-0.026,0.1906,943.9774,0.080016,-468.790559,-468.784146,-468.783202,-468.821224,24.896,-1268.767349699,-1275.408277446,-1281.926213429,-1184.37303678 -gdb_129787,c1c2c(c([nH]1)N)nn[nH]2,3.47327,1.63737,1.11937,3.9739,71.48,-0.193,-0.016,0.1771,994.7631,0.104456,-429.03811,-429.030743,-429.029799,-429.070812,27.569,-1399.565953168,-1407.385342817,-1415.08927081,-1302.974747816 -gdb_129788,c12c([nH]nc1[nH]nn2)N,3.54462,1.68052,1.14185,3.934,67.73,-0.2049,-0.0229,0.1821,962.149,0.093217,-445.080586,-445.073673,-445.072729,-445.111678,26.529,-1277.615854108,-1284.83095259,-1291.941884578,-1186.391733233 -gdb_129789,c1c2c(c([nH]1)N)nno2,3.45608,1.6538,1.12193,5.7458,69.38,-0.1973,-0.0387,0.1587,977.2138,0.091058,-448.899406,-448.892252,-448.891307,-448.930846,27.289,-1324.798883327,-1331.863379649,-1338.973684128,-1234.15332575 -gdb_129790,c1c2c(c(o1)N)nno2,3.57549,1.65075,1.13032,4.7585,66.64,-0.203,-0.0533,0.1497,956.3961,0.078162,-468.765923,-468.759045,-468.758101,-468.796915,26.484,-1253.308037975,-1259.657174037,-1266.17511002,-1169.118920499 -gdb_129791,c12c([nH]nc1onn2)N,3.5246,1.68576,1.14166,6.7223,64.85,-0.2262,-0.049,0.1772,948.5437,0.079473,-464.941123,-464.934178,-464.933234,-464.972228,26.33,-1202.372504936,-1208.678970386,-1215.196906369,-1117.894105811 -gdb_129792,c12c(onc1onn2)N,3.54088,1.68142,1.14047,6.2194,62.94,-0.242,-0.0691,0.1729,935.6142,0.065586,-484.795795,-484.788759,-484.787815,-484.827124,26.015,-1123.448815479,-1128.809624866,-1134.734564844,-1045.848542503 -gdb_129793,c1[nH]c2c([nH]nc2n1)N,3.57442,1.63525,1.12877,6.2758,69.88,-0.2106,-0.0003,0.2103,990.598,0.105544,-429.062919,-429.055826,-429.054882,-429.094309,27.101,-1415.133823949,-1423.125151064,-1430.829079057,-1317.719326789 -gdb_129794,c1[nH]c2c(onc2n1)N,3.66535,1.64526,1.13757,6.9627,67.54,-0.2031,-0.0205,0.1825,969.1568,0.092203,-448.916114,-448.909152,-448.908208,-448.947357,26.402,-1335.283303699,-1342.468281749,-1349.579213737,-1244.514126849 -gdb_129795,C1CNc2c1n[nH]c2N,3.15237,1.56343,1.07097,2.223,75.78,-0.1833,0.0352,0.2185,1088.26,0.140405,-414.191134,-414.183348,-414.182404,-414.223197,29.915,-1643.851441814,-1654.0741909331,-1663.557106941,-1527.110922472 -gdb_129796,C1CNc2c1noc2N,3.25097,1.55231,1.076,3.2504,72.65,-0.1936,0.0121,0.2057,1070.5136,0.127558,-434.049215,-434.041861,-434.040916,-434.080863,28.687,-1567.066930538,-1576.672210801,-1585.561503295,-1456.803559094 -gdb_129797,c1c(c2n(n1)CCN2)N,3.14484,1.6168,1.09208,2.6162,75.93,-0.1809,0.0378,0.2187,1072.744,0.140583,-414.191317,-414.183629,-414.182685,-414.223664,28.977,-1643.966275961,-1654.250520962,-1663.73343697,-1527.403969175 -gdb_129798,C1Cn2c(c(nn2)N)N1,3.32615,1.5925,1.10146,4.6876,71.95,-0.1942,0.0144,0.2087,1051.0243,0.128689,-430.231766,-430.224356,-430.223412,-430.263729,27.957,-1520.744216158,-1530.313728408,-1539.203648411,-1410.318319883 -gdb_129799,c1c2c(c([nH]1)N)[nH]nn2,3.5396,1.60716,1.11191,5.1938,71.46,-0.1933,-0.0158,0.1775,999.5255,0.104725,-429.035925,-429.028864,-429.02792,-429.0671,27.501,-1398.194846003,-1406.206253406,-1413.910181399,-1300.645434408 -gdb_129800,c1nc2c(o1)c([nH]n2)N,3.56845,1.67114,1.14511,4.2318,65.33,-0.2346,-0.0182,0.2163,965.7921,0.093168,-448.931316,-448.924462,-448.923518,-448.963419,25.403,-1344.822695517,-1352.075444539,-1359.186376527,-1254.593176407 -gdb_129801,c1nc2c(o1)c(on2)N,3.65807,1.68226,1.15354,5.1001,63.21,-0.2203,-0.0369,0.1835,944.3115,0.080097,-468.783734,-468.77729,-468.776346,-468.814498,24.752,-1264.484600774,-1271.106075742,-1277.624011725,-1180.152411246 -gdb_129802,C1COc2c1n[nH]c2N,3.19972,1.57573,1.07811,1.5809,71.52,-0.1983,0.0262,0.2245,1068.9453,0.127592,-434.067211,-434.059415,-434.05847,-434.099933,28.878,-1578.359582502,-1587.687503787,-1596.576796281,-1468.770155724 -gdb_129803,C1COc2c1noc2N,3.2872,1.57826,1.08591,2.9985,69.22,-0.1946,0.0073,0.2019,1047.392,0.114622,-453.922463,-453.915086,-453.914142,-453.954321,27.998,-1499.7998482651,-1508.502143077,-1516.799067075,-1396.405817844 -gdb_129804,c1c(c2n(n1)CCO2)N,3.16033,1.65019,1.10592,3.156,71.93,-0.1884,0.0344,0.2228,1047.6837,0.127765,-434.06526,-434.057591,-434.056647,-434.097917,28.113,-1577.1353124431,-1586.542927371,-1595.432847374,-1467.50509758 -gdb_129805,C1COc2n1nnc2N,3.35557,1.62201,1.11483,4.4574,68.29,-0.1981,0.0096,0.2077,1026.7494,0.115854,-450.103946,-450.096609,-450.095665,-450.135926,27.131,-1452.8069542731,-1461.533721936,-1469.830645934,-1349.129289784 -gdb_129806,C1Oc2c([nH]nc2O1)N,3.3793,1.61282,1.10632,3.224,64.92,-0.201,0.0262,0.2272,1010.0075,0.103683,-469.981833,-469.97449,-469.973546,-470.013594,27.499,-1388.450886251,-1396.2853361161,-1403.989264109,-1291.373361424 -gdb_129807,C1Oc2c(onc2O1)N,3.47724,1.60594,1.11035,3.9387,61.57,-0.2079,0.0154,0.2233,992.9846,0.090642,-489.837812,-489.830671,-489.829726,-489.869502,26.513,-1310.3473510571,-1317.420004996,-1324.530309475,-1219.962837224 -gdb_129808,c1c2c(c([nH]1)N)onn2,3.50622,1.63553,1.12198,4.7737,68.22,-0.2136,-0.0443,0.1694,978.9088,0.09137,-448.898057,-448.89108,-448.890136,-448.929245,26.845,-1323.952373686,-1331.127939101,-1338.238871089,-1233.148683841 -gdb_129809,c1c2c(c(o1)N)onn2,3.61814,1.64257,1.13375,3.0199,65.32,-0.2104,-0.0664,0.144,955.7052,0.078125,-468.757609,-468.750603,-468.749658,-468.789394,25.992,-1248.090928149,-1254.359743059,-1260.877051533,-1164.39942531 -gdb_129810,c12c([nH]nc1nno2)N,3.60781,1.64692,1.13764,4.6128,64.13,-0.2441,-0.0649,0.1792,954.0256,0.079428,-464.934722,-464.927705,-464.926761,-464.966311,25.815,-1198.355819827,-1204.617104629,-1211.135040612,-1114.181135058 -gdb_129811,c12c(onc1nno2)N,3.70851,1.66608,1.15067,4.8827,61.76,-0.2312,-0.084,0.1472,929.6429,0.066324,-484.780163,-484.773562,-484.772618,-484.811023,25.064,-1113.639594791,-1119.2733705931,-1125.1983105711,-1035.745020094 -gdb_129812,NC1=CC(=N)C(N)=NN1,3.19267,1.39362,0.97371,4.2216,80.18,-0.1866,-0.0105,0.1761,1152.7284,0.127529,-430.259727,-430.25154,-430.250596,-430.291972,32.193,-1538.289995307,-1547.371933064,-1556.261853067,-1428.04105657 -gdb_129813,NC1=CC(=N)C(N)=NO1,3.30434,1.40907,0.9892,3.1266,75.95,-0.209,-0.0212,0.1878,1122.5499,0.113899,-450.12087,-450.112771,-450.111827,-450.153077,31.586,-1463.426916589,-1471.675522394,-1479.972446392,-1359.891696643 -gdb_129814,NC1=CC(=N)C(O)=NN1,3.22637,1.39802,0.97732,5.0204,75.68,-0.1939,-0.016,0.1779,1129.1617,0.115387,-450.140635,-450.132776,-450.131832,-450.172659,30.738,-1475.829631974,-1484.228839939,-1492.525763937,-1372.179577881 -gdb_129815,NC1=CC(=N)NN=C1O,3.18381,1.41843,0.98187,3.6088,75.37,-0.1884,-0.0304,0.158,1123.5309,0.114826,-450.146227,-450.138305,-450.137361,-450.178275,31.222,-1479.338662302,-1487.6983372,-1495.995261198,-1375.703668425 -gdb_129816,NC1=CC(=N)ON=C1N,3.16512,1.42978,0.98852,5.465,76.03,-0.2094,-0.0469,0.1625,1123.4499,0.11445,-450.115604,-450.10777,-450.106826,-450.14771,30.696,-1460.122454195,-1468.537349885,-1476.834273883,-1356.52385584 -gdb_129817,NC1=CC(=N)ON=C1O,3.19051,1.43894,0.99218,4.8594,71.9,-0.2112,-0.0484,0.1628,1100.0005,0.101484,-469.996637,-469.988855,-469.987911,-470.028719,30.227,-1397.740529487,-1405.299502901,-1413.003430894,-1300.864435049 -gdb_129818,c1c(n[nH]c1N)C2CC2,4.36997,0.99694,0.86891,3.0718,80.18,-0.2011,0.0413,0.2423,1343.5512,0.149901,-398.136097,-398.127656,-398.126712,-398.169448,32.014,-1757.919400325,-1768.620311302,-1778.696223315,-1635.609738608 -gdb_129819,NC1=CC(=NN1)C1CN1,5.74034,0.94056,0.85882,4.8888,76.74,-0.2061,0.0265,0.2327,1332.1946,0.139056,-414.178118,-414.169863,-414.168919,-414.21141,30.803,-1635.68378467,-1645.612232068,-1655.095148076,-1519.714473889 -gdb_129820,NC1=CC(=NN1)C1CO1,5.69445,0.93748,0.8498,3.8703,72.84,-0.2109,0.0217,0.2326,1324.0587,0.126033,-434.055552,-434.04736,-434.046416,-434.089099,30.082,-1571.043455071,-1580.122882792,-1589.012802795,-1461.971723218 -gdb_129821,c1c([nH]nc1N2CC2)N,5.26212,1.00984,0.8872,2.7702,77.07,-0.1969,0.0436,0.2405,1293.2933,0.138126,-414.171539,-414.163206,-414.162262,-414.204787,31.126,-1631.555402959,-1641.434904655,-1650.917820663,-1515.558481782 -gdb_129822,c1c(noc1N)C2CC2,4.54247,0.99952,0.87671,3.5829,76.83,-0.213,0.0192,0.2323,1318.6992,0.137049,-417.995355,-417.987282,-417.986338,-418.028261,30.86,-1681.873467142,-1691.916748687,-1701.399664695,-1566.022128053 -gdb_129823,NC1=CC(=NO1)C1CN1,5.84859,0.95015,0.86852,4.2077,73.56,-0.2203,0.005,0.2253,1305.6453,0.126106,-434.035585,-434.027681,-434.026737,-434.068469,29.697,-1558.513982868,-1567.774133181,-1576.6640531841,-1449.026212548 -gdb_129824,NC1=CC(=NO1)C1CO1,4.701,1.00882,0.87982,3.7966,69.46,-0.2204,0.0044,0.2248,1268.4744,0.113022,-453.914985,-453.907162,-453.906218,-453.947753,29.102,-1495.107335963,-1503.529761761,-1511.826685759,-1392.284338732 -gdb_129825,c1c(onc1N2CC2)N,5.39765,1.01726,0.89494,2.9299,73.98,-0.213,0.0231,0.2361,1269.2052,0.125413,-434.030641,-434.022749,-434.021804,-434.063344,29.813,-1555.411578372,-1564.679258793,-1573.568551287,-1445.810228923 -gdb_129826,c1c(=O)c(n[nH]c1N)N,3.29727,1.39624,0.98265,5.0263,74.41,-0.1998,-0.0133,0.1865,1124.8445,0.115103,-450.167608,-450.159515,-450.15857,-450.199721,31.525,-1492.755432231,-1501.00780309,-1509.304099579,-1389.161226439 -gdb_129827,c1c(=O)c(noc1N)N,3.31842,1.41723,0.99412,3.14,70.4,-0.2279,-0.0325,0.1954,1100.3181,0.101442,-470.018894,-470.01086,-470.009916,-470.051071,30.847,-1411.7069973,-1419.107838446,-1426.811766439,-1314.890516217 -gdb_129828,c1c(=O)c(n[nH]c1N)O,3.21751,1.40438,0.97905,6.7883,69.86,-0.2148,-0.0226,0.1921,1110.3959,0.102838,-470.03679,-470.028999,-470.028055,-470.06883,29.96,-1422.936898364,-1430.490224197,-1438.19415219,-1326.034448548 -gdb_129829,c1c(=O)c(noc1N)O,3.2382,1.42734,0.99123,4.9523,66.17,-0.2367,-0.0426,0.1941,1085.4594,0.089333,-489.886807,-489.879172,-489.878228,-489.918806,29.097,-1341.092154512,-1347.854819005,-1354.965750993,-1250.90154096 -gdb_129830,c1c(c(n[nH]c1=O)N)N,3.1978,1.40729,0.98045,5.2516,73.71,-0.2098,-0.0367,0.1731,1123.0428,0.116015,-450.173927,-450.166257,-450.165312,-450.205753,30.242,-1496.720661602,-1505.238468768,-1513.534765257,-1392.946360727 -gdb_129831,c1c(c(n[nH]c1=O)O)N,3.21892,1.41659,0.98413,4.8098,69.37,-0.2147,-0.0381,0.1766,1099.3227,0.102966,-470.055473,-470.047814,-470.046869,-470.087296,29.917,-1434.660649011,-1442.296806032,-1450.000106516,-1337.622029742 -gdb_129832,c1c(c(noc1=O)N)N,3.19037,1.4276,0.9896,7.331,69.81,-0.2351,-0.0571,0.178,1101.6081,0.102353,-470.019276,-470.01164,-470.010696,-470.051202,29.659,-1411.946705738,-1419.597295466,-1427.301223459,-1314.972719896 -gdb_129833,c1c(c(noc1=O)O)N,3.21995,1.43708,0.99385,6.7966,65.73,-0.2375,-0.0575,0.1801,1077.5133,0.089244,-489.900991,-489.89329,-489.892345,-489.933014,29.354,-1349.992742168,-1356.713991067,-1363.824295546,-1259.817188832 -gdb_129834,C#CCc1cc([nH]n1)N,3.97996,0.96537,0.81251,3.3665,77.18,-0.2081,0.0333,0.2414,1369.3537,0.124787,-396.913869,-396.905033,-396.904089,-396.94809,32.568,-1618.811950187,-1627.4878896211,-1636.377809624,-1510.419183072 -gdb_129835,C#CCc1cc(on1)N,4.16125,0.96253,0.81975,3.4782,73.97,-0.2188,0.0104,0.2292,1346.0302,0.111898,-416.771999,-416.763536,-416.762592,-416.805668,31.431,-1542.058186852,-1550.0796343991,-1558.376558397,-1440.0565989021 -gdb_129836,c1c(n[nH]c1N)CC#N,4.07047,0.95801,0.8172,5.1546,72.42,-0.2198,0.0186,0.2384,1339.786,0.114642,-413.023215,-413.014803,-413.013858,-413.057176,30.379,-1538.823377957,-1546.876200954,-1555.172497443,-1436.6448324691 -gdb_129837,c1c(noc1N)CC#N,4.24135,0.95967,0.82141,3.9386,69.22,-0.2311,-0.0054,0.2257,1316.8558,0.101631,-432.879702,-432.871624,-432.87068,-432.91317,29.338,-1461.038617335,-1468.412475594,-1476.116403587,-1365.288274043 -gdb_129838,c1c(n[nH]c1N)CC=O,4.26117,0.87982,0.77591,4.6628,73.45,-0.2145,-0.0167,0.1979,1420.369,0.124839,-434.09446,-434.085664,-434.08472,-434.129272,31.291,-1595.4585752431,-1604.1589875281,-1613.048907531,-1487.180642275 -gdb_129839,c1c(noc1N)CC=O,6.70449,0.80003,0.72664,5.9215,69.86,-0.226,-0.0187,0.2073,1463.9206,0.111677,-453.95034,-453.941824,-453.94088,-453.984783,30.365,-1517.292916658,-1525.280478719,-1533.577402717,-1415.520997002 -gdb_129840,c1c(n[nH]c1N)CCO,6.60904,0.72965,0.66392,3.2659,75.51,-0.2046,0.0408,0.2453,1637.0224,0.148728,-435.278976,-435.269495,-435.268551,-435.314304,33.937,-1710.901405973,-1720.9490800811,-1731.024992094,-1589.576305877 -gdb_129841,c1c(noc1N)CCO,6.82781,0.73406,0.66867,2.7329,72.36,-0.2154,0.0191,0.2345,1610.823,0.135678,-455.138315,-455.129129,-455.128185,-455.174144,32.866,-1634.906301019,-1644.250537538,-1653.733453546,-1520.6331470651 -gdb_129842,c1c([nH]nc1NC=N)N,3.87551,1.06559,0.83716,1.4851,76.58,-0.1916,0.0235,0.2151,1310.2147,0.12727,-430.26796,-430.259428,-430.258484,-430.301279,31.579,-1543.456276904,-1552.321724056,-1561.211644059,-1433.881282833 -gdb_129843,c1c(onc1NC=N)N,4.02969,1.06496,0.84298,1.8055,72.87,-0.2081,0.0046,0.2126,1287.1256,0.114461,-450.126059,-450.117929,-450.116984,-450.159007,30.293,-1466.68306079,-1474.912213816,-1483.208510305,-1363.612825013 -gdb_129844,c1c([nH]nc1NC=O)N,3.90556,1.07121,0.84194,3.2956,71.73,-0.206,0.0103,0.2163,1280.5987,0.115024,-450.170856,-450.162578,-450.161634,-450.203966,30.326,-1494.793581463,-1502.929863157,-1511.226787155,-1391.825002144 -gdb_129845,c1c(onc1NC=O)N,4.06007,1.07106,0.84809,1.5304,68.14,-0.2194,-0.0091,0.2103,1257.2948,0.102118,-470.027951,-470.020047,-470.019103,-470.060702,29.12,-1417.390346313,-1424.872763629,-1432.576691622,-1320.934055396 -gdb_129846,c1c(n(nc1O)C=O)N,2.51122,1.49103,0.93751,4.7744,69.27,-0.2269,-0.0327,0.1941,1149.5405,0.102085,-470.03902,-470.031112,-470.030167,-470.071435,29.539,-1424.336243434,-1431.816150714,-1439.519451198,-1327.669109493 -gdb_129847,NC1=CC(O)=NNC1=N,3.25566,1.40092,0.97962,0.497,75.3,-0.1878,-0.0213,0.1664,1121.9651,0.115031,-450.155924,-450.147999,-450.147055,-450.188008,31.01,-1485.423617075,-1493.781409446,-1502.0783334441,-1381.811213522 -gdb_129848,c1c(c(=O)[nH]nc1O)N,3.27351,1.40623,0.98385,2.0695,69.76,-0.2067,-0.0314,0.1752,1099.7561,0.103258,-470.06221,-470.054566,-470.053621,-470.094056,29.614,-1438.888177144,-1446.5337468,-1454.2370472841,-1341.863990582 -gdb_129849,NC1=CC(O)=NOC1=N,3.21736,1.43083,0.99046,2.793,71.66,-0.2129,-0.0424,0.1705,1099.2805,0.101433,-470.005272,-469.997316,-469.996371,-470.037743,30.172,-1403.159069702,-1410.60885655,-1418.312157034,-1306.527076265 -gdb_129850,c1c(c(=O)onc1O)N,3.25902,1.43118,0.99451,4.517,66.2,-0.2298,-0.0552,0.1746,1078.4268,0.089238,-489.905257,-489.897435,-489.896491,-489.93768,29.168,-1352.669695562,-1359.315015872,-1366.4259478601,-1262.745145826 -gdb_129851,NC1=CC(OC=N)=NN1,7.18225,0.83537,0.75177,5.5468,72.57,-0.215,0.0135,0.2285,1430.9439,0.113969,-450.136309,-450.127749,-450.126805,-450.170125,30.625,-1473.11502804,-1481.074352196,-1489.371276194,-1370.589470075 -gdb_129852,NC1=CC(OC=N)=NO1,7.43505,0.84217,0.75875,3.8425,69.48,-0.2282,-0.0047,0.2235,1403.893,0.101077,-469.993231,-469.985065,-469.98412,-470.026685,29.378,-1395.603233833,-1402.921243791,-1410.624544275,-1299.588081743 -gdb_129853,c1c([nH]nc1OC=O)N,7.03419,0.83167,0.75467,6.9233,67.07,-0.2231,0.0016,0.2247,1401.4128,0.101703,-470.038249,-470.029951,-470.029007,-470.071616,29.588,-1423.8524339951,-1431.087612765,-1438.791540758,-1327.782688622 -gdb_129854,c1c(onc1OC=O)N,7.33893,0.83721,0.75984,5.8393,64.12,-0.2354,-0.0171,0.2183,1376.6367,0.088705,-489.894023,-489.886071,-489.885127,-489.927076,28.441,-1345.6202594561,-1352.184003596,-1359.294935584,-1256.09104039 -gdb_129855,c1c2c(cn[nH]2)[nH]c1N,5.36094,1.24981,1.01624,3.8944,75.85,-0.1793,0.0248,0.2041,1094.9056,0.117113,-413.01241,-413.005159,-413.004215,-413.043658,28.551,-1532.043143212,-1540.824504158,-1549.121428156,-1428.162165807 -gdb_129856,c1c2c(cno2)[nH]c1N,5.37862,1.26142,1.02433,5.8108,72.77,-0.1936,-0.0005,0.1931,1073.4984,0.104032,-432.86411,-432.857117,-432.856173,-432.895241,27.315,-1451.254497007,-1459.3092025311,-1467.013130524,-1354.037665182 -gdb_129857,c1c2c([nH]c1N)nn[nH]2,5.42114,1.27993,1.03789,5.4112,72.49,-0.1908,0.0043,0.1951,1060.0539,0.104897,-429.049815,-429.042766,-429.041822,-429.080913,27.573,-1406.910946013,-1414.929883524,-1422.633811517,-1309.313216225 -gdb_129858,c1c2c([nH]c1N)nno2,5.34564,1.29298,1.04336,6.6939,70.46,-0.2047,-0.0269,0.1778,1040.6785,0.091096,-448.907555,-448.900485,-448.89954,-448.938698,27.271,-1329.912454168,-1337.029661246,-1344.139965725,-1239.080526418 -gdb_129859,c1c2cnoc2[nH]c1N,5.37201,1.26124,1.025,4.6889,70.88,-0.1957,0.0079,0.2035,1074.9071,0.103813,-432.862118,-432.855063,-432.854119,-432.893374,27.355,-1450.004499079,-1458.020299045,-1465.7242270381,-1352.866105879 -gdb_129860,NC1=CC2=C(N1)ON=N2,3.29169,1.27344,0.91996,5.5005,77.76,-0.1822,-0.0573,0.1249,1156.4323,0.089983,-448.946584,-448.938629,-448.937685,-448.979031,29.472,-1354.403502929,-1360.965364542,-1368.07629653,-1264.389846915 -gdb_129861,c1c2cn[nH]c2[nH]c1N,5.35331,1.24777,1.01566,3.9921,74.65,-0.1807,0.0345,0.2152,1096.8499,0.116767,-413.007224,-412.999858,-412.998914,-413.038653,28.653,-1528.788881538,-1537.498078949,-1545.795002947,-1425.021483262 -gdb_129862,c1c2cn[nH]c2oc1N,5.40019,1.27622,1.03805,2.7404,70.25,-0.209,0.0131,0.2221,1066.8428,0.104197,-432.878573,-432.871515,-432.87057,-432.910014,27.062,-1460.330159674,-1468.344077113,-1476.047377597,-1363.307855639 -gdb_129863,c1c2c([nH]c1N)[nH]nn2,5.41436,1.27247,1.034,6.1,71.33,-0.1929,0.0096,0.2025,1064.2675,0.104524,-429.040958,-429.033823,-429.032878,-429.072194,27.68,-1401.3530988,-1409.318070537,-1417.021371021,-1303.8419652541 -gdb_129864,c1c2c(cn[nH]2)oc1N,5.42112,1.28499,1.0399,3.9544,71.98,-0.1857,0.0168,0.2024,1061.1866,0.104688,-432.882796,-432.875877,-432.874933,-432.91385,27.091,-1462.980130181,-1471.081271371,-1478.785199364,-1365.714980163 -gdb_129865,c1c2c(cno2)oc1N,5.43234,1.29594,1.04734,5.1731,69.18,-0.2008,-0.0098,0.1909,1040.7121,0.091476,-452.732651,-452.725977,-452.725033,-452.763567,25.972,-1381.033729871,-1388.400058022,-1395.51099001,-1290.419547744 -gdb_129866,c1c2c(nno2)oc1N,5.33517,1.33156,1.06646,6.4148,67.28,-0.2135,-0.0378,0.1757,1009.1497,0.078247,-468.775998,-468.769086,-468.768142,-468.807086,26.225,-1259.6301911501,-1265.957991906,-1272.4759278891,-1175.5013145381 -gdb_129867,c1c2cnoc2oc1N,5.41694,1.29136,1.0487,3.437,66.59,-0.226,-0.0092,0.2168,1044.6662,0.091107,-452.730617,-452.72383,-452.722886,-452.761895,25.867,-1379.757376565,-1387.0527961991,-1394.163728187,-1289.370352696 -gdb_129868,NC1=CC2=C(ON=N2)O1,3.41414,1.28598,0.93495,5.1586,73.86,-0.1921,-0.0688,0.1234,1127.5351,0.077424,-468.82305,-468.815355,-468.814411,-468.855321,28.226,-1289.1557446181,-1294.992205827,-1301.5101418101,-1205.769211153 -gdb_129869,c1cnn(c1N)C2CC2,2.95505,1.50778,1.06248,3.2544,78.78,-0.1983,0.0411,0.2393,1126.6448,0.149942,-398.129581,-398.121432,-398.120488,-398.162766,31.116,-1753.830551681,-1764.714695286,-1774.790607299,-1631.41672347 -gdb_129870,C#CCn1c(ccn1)N,3.15276,1.32322,1.04284,3.0851,76.9,-0.2039,0.0246,0.2285,1135.269,0.125234,-396.906426,-396.898011,-396.897066,-396.93971,31.455,-1614.1414007,-1623.081521423,-1631.970813917,-1505.160657652 -gdb_129871,c1cnn(c1N)CC#N,3.16669,1.33459,1.04675,2.755,72.03,-0.2206,0.0051,0.2257,1107.5717,0.114743,-413.011662,-413.003535,-413.002591,-413.045006,29.476,-1531.57376648,-1539.805429542,-1548.10235354,-1429.008047939 -gdb_129872,c1cnn(c1N)CC=O,3.01632,1.42757,1.10429,2.1378,72.3,-0.2071,-0.0427,0.1644,1085.1298,0.125347,-434.088526,-434.080361,-434.079417,-434.121588,30.013,-1591.734936837,-1600.831307301,-1609.721227304,-1482.358863119 -gdb_129873,c1cnn(c1N)CCO,2.97584,1.32457,0.99823,3.0205,75.15,-0.1938,0.043,0.2368,1184.2723,0.149056,-435.276697,-435.267656,-435.266711,-435.311058,33.005,-1709.471312962,-1719.79509103,-1729.870375534,-1587.539411663 -gdb_129874,c1c(c(nn1C=O)N)N,3.7014,1.15374,0.88204,5.596,76.24,-0.2109,-0.0258,0.1851,1233.6972,0.114417,-450.157092,-450.148853,-450.147909,-450.189793,30.768,-1486.156547587,-1494.317302132,-1502.61422613,-1382.931317087 -gdb_129875,c1c(c(nn1C=O)O)N,3.72384,1.15926,0.88491,4.601,71.59,-0.2138,-0.0314,0.1824,1210.4712,0.10186,-470.035917,-470.027885,-470.026941,-470.06845,29.824,-1422.389083007,-1429.791179171,-1437.495107164,-1325.795995128 -gdb_129876,C#CCn1cc(cn1)N,3.88299,1.01302,0.83489,2.358,78.19,-0.195,0.0229,0.218,1335.9791,0.124825,-396.899563,-396.890876,-396.889932,-396.933774,31.779,-1609.834806433,-1618.604244708,-1627.494164711,-1501.435764228 -gdb_129877,C#CCn1cc(nn1)N,4.22758,0.99315,0.84946,3.8799,74.29,-0.2112,0.0008,0.212,1310.5973,0.112976,-412.943042,-412.934637,-412.933693,-412.976834,30.692,-1488.5140989,-1496.57131446,-1504.868238458,-1386.229504391 -gdb_129878,c1c(cn(n1)CC#N)N,4.02667,0.981,0.85954,2.8414,73.57,-0.2089,0.0023,0.2112,1304.8137,0.11443,-413.004856,-412.996524,-412.99558,-413.039162,29.807,-1527.302940226,-1535.4059639431,-1543.702887941,-1425.340885343 -gdb_129879,c1c(nnn1CC#N)N,4.32056,0.98394,0.8566,2.4848,69.76,-0.2239,-0.0175,0.2064,1281.8684,0.102475,-429.046849,-429.038797,-429.037852,-429.080436,28.771,-1405.049754319,-1412.439300303,-1420.142600787,-1309.013894432 -gdb_129880,c1c(cn(n1)CC=O)N,4.5856,0.86618,0.78466,2.6601,73.84,-0.2029,-0.0358,0.1671,1416.4276,0.124484,-434.080508,-434.071774,-434.07083,-434.115418,30.844,-1586.703569675,-1595.442887518,-1604.332807521,-1478.487132589 -gdb_129881,c1c(nnn1CC=O)N,4.87313,0.87069,0.7865,3.1455,70.09,-0.2187,-0.0466,0.1721,1390.8312,0.112598,-450.123209,-450.114766,-450.113822,-450.157566,29.773,-1464.89466014,-1472.927402849,-1481.224326847,-1362.708584544 -gdb_129882,c1c(cn(n1)CCO)N,5.17743,0.77668,0.72142,1.3637,76.15,-0.1934,0.0259,0.2193,1557.9239,0.149036,-435.269207,-435.259974,-435.25903,-435.304171,33.153,-1704.771270552,-1714.974566892,-1725.050478905,-1583.21775718 -gdb_129883,c1c(nnn1CCO)N,5.35718,0.78394,0.729,2.6516,72.25,-0.2096,0.0037,0.2133,1525.9997,0.137162,-451.312829,-451.303866,-451.302922,-451.347511,32.065,-1583.540296806,-1593.0238403231,-1602.506756331,-1468.187199863 -gdb_129884,c1c(cn(n1)C2CC2)N,4.26916,1.04189,0.89885,2.5569,81.02,-0.1897,0.0283,0.218,1309.3084,0.149563,-398.121869,-398.113531,-398.112587,-398.155737,31.429,-1748.991202273,-1759.756746677,-1769.83265869,-1627.005962709 -gdb_129885,c1c(nnn1C2CC2)N,4.61648,1.03488,0.90796,4.2102,76.94,-0.2064,0.0066,0.213,1283.7391,0.137743,-414.166191,-414.158148,-414.157203,-414.199418,30.315,-1628.199484827,-1638.260964133,-1647.743252632,-1512.189385961 -gdb_129886,c1c([nH]c2n1cnn2)N,5.49502,1.31183,1.06222,7.3261,70.01,-0.2068,0.019,0.2258,1043.0857,0.104649,-429.061489,-429.054573,-429.053629,-429.092493,27.099,-1414.236486079,-1422.338882287,-1430.04281028,-1316.579770445 -gdb_129887,c1c(oc2n1cnn2)N,5.56375,1.35007,1.08775,7.4862,66.15,-0.2197,0.0099,0.2296,1010.5596,0.092021,-448.929637,-448.922942,-448.921997,-448.960603,25.775,-1343.769107906,-1351.121630859,-1358.231935338,-1252.826111063 -gdb_129888,c1c(nc2n1cn[nH]2)N,5.51818,1.32086,1.06699,1.6617,71.22,-0.1875,0.0123,0.1998,1038.8966,0.105039,-429.072796,-429.065857,-429.064913,-429.10377,27.179,-1421.331730342,-1429.419693843,-1437.123621836,-1323.656189438 -gdb_129889,c1c(nc2n1cno2)N,5.52693,1.33523,1.07656,4.4714,67.81,-0.2034,-0.0173,0.1861,1018.17,0.092058,-448.922474,-448.915855,-448.914911,-448.953258,25.857,-1339.274260939,-1346.674474576,-1353.785406564,-1248.217057458 -gdb_129890,c1c([nH]c2n1ncn2)N,5.44862,1.33642,1.07687,5.2418,69.89,-0.2078,0.0233,0.2311,1034.5598,0.105225,-429.07401,-429.067077,-429.066133,-429.105139,26.709,-1422.093526268,-1430.185254823,-1437.889182816,-1324.515249259 -gdb_129891,c1c(oc2n1ncn2)N,5.52036,1.37538,1.10269,4.9987,66.21,-0.2146,0.0119,0.2265,1001.9161,0.092659,-448.940943,-448.934289,-448.933345,-448.97195,25.333,-1350.86372466,-1358.241975482,-1365.35290747,-1259.946455686 -gdb_129892,c1c(nc2n1nc[nH]2)N,5.44417,1.34202,1.07803,2.4083,71.29,-0.1803,0.0127,0.1931,1032.8177,0.105001,-429.070998,-429.064085,-429.063141,-429.101982,27.081,-1420.20346916,-1428.307747895,-1436.011675888,-1322.534203346 -gdb_129893,c1c(nc2n1nco2)N,5.51914,1.35719,1.09068,1.4943,67.29,-0.1947,-0.0135,0.1811,1009.239,0.092408,-448.935938,-448.929297,-448.928353,-448.966826,25.629,-1347.723042115,-1355.109450554,-1362.220382542,-1256.73109957 -gdb_129894,c1c([nH]c2n1nnn2)N,5.60138,1.32921,1.07738,8.2273,66.43,-0.2261,-0.0019,0.2241,1015.7827,0.092469,-445.0873,-445.080513,-445.079569,-445.118266,26.079,-1281.828949534,-1289.12311415,-1296.234046138,-1190.525762525 -gdb_129895,c1c(oc2n1nnn2)N,5.6685,1.3679,1.10328,7.9262,62.9,-0.236,-0.0144,0.2215,983.5737,0.079763,-464.952391,-464.945841,-464.944897,-464.983279,24.793,-1209.443276348,-1215.997607853,-1222.515543836,-1124.82870777 -gdb_129896,c1c(nc2n1nn[nH]2)N,5.60406,1.3403,1.08279,2.1761,68.83,-0.2,-0.0222,0.1778,1011.1554,0.092701,-445.088722,-445.082024,-445.08108,-445.119507,26.136,-1282.721267332,-1290.071280249,-1297.182212237,-1191.304501194 -gdb_129897,c1c(nc2n1nno2)N,5.57554,1.35778,1.09291,3.8816,66.23,-0.215,-0.0557,0.1593,990.1603,0.079256,-464.941273,-464.93471,-464.933765,-464.972004,25.386,-1202.466631286,-1209.012805174,-1215.530113648,-1117.753543795 -gdb_129898,c1c(nnc(n1)C=O)N,5.41366,1.07693,0.8985,6.9393,74.14,-0.2402,-0.0769,0.1633,1189.928,0.089627,-448.94482,-448.937224,-448.936279,-448.977145,27.664,-1353.296577053,-1360.083714397,-1367.194018876,-1263.206364941 -gdb_129899,c1c(nnc(n1)CO)N,5.06022,1.04733,0.87588,4.8274,72.99,-0.238,-0.0717,0.1663,1252.5141,0.113519,-450.135867,-450.127742,-450.126798,-450.16917,29.932,-1472.837669062,-1481.069959633,-1489.366883631,-1369.99019898 -gdb_129900,C#Cc1ncc(nn1)N,6.06598,1.06935,0.90955,3.8737,81.81,-0.2339,-0.0666,0.1673,1189.9254,0.089443,-411.766716,-411.759114,-411.75817,-411.798722,28.804,-1378.21056688,-1384.994566679,-1392.105498667,-1288.176203069 -gdb_129901,c1c(nnc(n1)C#N)N,6.04524,1.07476,0.91276,8.0041,74.66,-0.2557,-0.0869,0.1689,1159.7416,0.07897,-427.869619,-427.862287,-427.861343,-427.901514,26.909,-1294.178954163,-1300.243201139,-1306.761137122,-1210.45231082 -gdb_129902,c1c(n2c(n1)[nH]cn2)N,3.37385,1.7934,1.17835,3.7555,69.04,-0.2054,0.0039,0.2094,958.0408,0.105108,-429.064162,-429.057213,-429.056269,-429.095427,26.572,-1415.913817636,-1423.995506047,-1431.69943404,-1318.420881851 -gdb_129903,c1c(n2c(n1)[nH]nn2)N,3.43134,1.78545,1.18185,0.8252,65.87,-0.2239,-0.0336,0.1903,940.0592,0.092706,-445.079265,-445.072491,-445.071546,-445.110375,25.66,-1276.786914719,-1284.089236952,-1291.199541431,-1185.574089006 -gdb_129904,c1c(n2c(n1)ocn2)N,3.45892,1.78601,1.18535,3.2569,64.71,-0.2267,-0.0216,0.2051,940.0788,0.09252,-448.928938,-448.922263,-448.921318,-448.960111,25.129,-1343.330479115,-1350.695552248,-1357.805856727,-1252.517376635 -gdb_129905,c1c(n2cnoc2n1)N,3.4829,1.73733,1.16642,4.992,64.81,-0.2297,-0.0255,0.2042,951.6989,0.092064,-448.914164,-448.907351,-448.906407,-448.945731,25.373,-1334.059661149,-1341.33813804,-1348.449070028,-1243.493797215 -gdb_129906,c1c(n2c(n1)onn2)N,3.47264,1.78068,1.18467,3.1668,62.29,-0.2457,-0.0679,0.1778,925.7008,0.079323,-464.930576,-464.923959,-464.923015,-464.961628,24.818,-1195.754167513,-1202.266455915,-1208.784391898,-1111.242510411 -gdb_129907,c1c(n(nn1)C2CC2)N,2.97359,1.50679,1.06471,5.4108,74.87,-0.2146,0.0174,0.2321,1108.4243,0.137889,-414.166124,-414.158121,-414.157177,-414.199134,30.193,-1628.157441724,-1638.24402139,-1647.726937398,-1512.011173405 -gdb_129908,C#CCn1c(cnn1)N,3.22427,1.32109,1.03957,5.268,73.05,-0.2195,0.0086,0.2281,1116.1529,0.113152,-412.942623,-412.934359,-412.933415,-412.97575,30.51,-1488.251172629,-1496.396866958,-1504.693790956,-1385.549284635 -gdb_129909,c1c(n(nn1)CC#N)N,3.25659,1.33328,1.04193,3.4681,68.32,-0.2352,-0.0109,0.2243,1088.1714,0.102583,-429.046346,-429.038369,-429.037425,-429.079475,28.587,-1404.734117292,-1412.170726451,-1419.874654444,-1308.410858283 -gdb_129910,c1c(n(nn1)CC=O)N,3.06087,1.4294,1.10133,4.3894,68.36,-0.2221,-0.0541,0.1679,1065.9963,0.113264,-450.124618,-450.116597,-450.115653,-450.157559,29.09,-1465.778820321,-1474.076371828,-1482.373295826,-1362.704191981 -gdb_129911,c1c(n(nn1)CCO)N,3.09474,1.30877,0.98374,5.6659,71.26,-0.2051,0.0228,0.228,1171.0594,0.137084,-451.314003,-451.305214,-451.30427,-451.348006,32.092,-1584.276992372,-1593.869722455,-1603.352638463,-1468.497816818 -gdb_129912,c1c(c2cn[nH]c2[nH]1)N,3.37876,1.61798,1.09627,3.3951,73.43,-0.1758,0.0329,0.2087,1025.3506,0.116594,-413.003137,-412.995632,-412.994688,-413.034639,29.119,-1526.224252255,-1534.846225915,-1543.143149913,-1422.502662136 -gdb_129913,c1c(c2cnoc2[nH]1)N,3.43662,1.61516,1.10055,4.1789,69.66,-0.1913,0.0064,0.1978,1008.3822,0.103661,-432.858523,-432.851317,-432.850373,-432.889883,27.821,-1447.748604224,-1455.669650331,-1463.373578324,-1350.67547196 -gdb_129914,c1c(c2c([nH]1)[nH]nn2)N,3.34779,1.68851,1.12421,5.1546,70.12,-0.1856,0.0064,0.1921,990.0233,0.104232,-429.037167,-429.029794,-429.02885,-429.068604,28.321,-1398.974212181,-1406.789836776,-1414.493764769,-1301.589207944 -gdb_129915,NC1=CNC2=C1N=NO2,2.05915,1.98684,1.01363,4.9726,74.61,-0.1858,-0.0661,0.1197,1064.3569,0.089716,-448.939063,-448.930868,-448.929924,-448.971906,29.647,-1349.68400774,-1356.095267193,-1363.206199181,-1259.91884529 -gdb_129916,c1c(c2c([nH]1)cn[nH]2)N,3.31664,1.64847,1.1042,3.3336,74.33,-0.1815,0.0177,0.1991,1020.8694,0.1167,-413.00518,-412.997575,-412.996631,-413.03699,28.933,-1527.506253142,-1536.065475902,-1544.3623999,-1423.977935795 -gdb_129917,c1c(c2c([nH]1)cno2)N,3.29711,1.69042,1.11912,4.7156,71.19,-0.192,-0.0088,0.1832,996.2548,0.103618,-432.856717,-432.849326,-432.848382,-432.888514,27.792,-1446.61532297,-1454.4202799121,-1462.124207905,-1349.816412139 -gdb_129918,c1c(c2c([nH]1)nno2)N,3.39543,1.69019,1.1301,5.3043,68.37,-0.2051,-0.0379,0.1672,972.4026,0.09083,-448.898876,-448.891474,-448.89053,-448.930646,27.536,-1324.466303557,-1331.375177647,-1338.486109635,-1234.02782395 -gdb_129919,c1c(n2c([nH]1)ncn2)N,3.35201,1.81278,1.18391,3.1105,68.37,-0.219,0.0173,0.2363,953.5922,0.105119,-429.073406,-429.06629,-429.065346,-429.10515,26.613,-1421.714510832,-1429.69140524,-1437.395333233,-1324.522151858 -gdb_129920,c1c(n2cnnc2[nH]1)N,3.3901,1.76511,1.16455,7.0523,69.13,-0.1979,0.0154,0.2133,963.1754,0.104262,-429.058642,-429.051443,-429.050498,-429.090098,27.377,-1412.449967956,-1420.374779117,-1428.078079601,-1315.07688639 -gdb_129921,c1c(n2c([nH]1)nnn2)N,3.37352,1.84101,1.19269,7.232,65.64,-0.2108,-0.0058,0.205,929.994,0.092054,-445.085426,-445.078306,-445.077362,-445.116874,26.56,-1280.652997668,-1287.738201787,-1294.849133775,-1189.652269997 -gdb_129922,NC1=CNN=C(N)C1=N,2.44496,1.82788,1.04892,3.4205,81.27,-0.1701,-0.0134,0.1566,1078.1469,0.127777,-430.259593,-430.251542,-430.250598,-430.29157,32.06,-1538.205909101,-1547.373188082,-1556.263108085,-1427.788797952 -gdb_129923,c1c(c(=O)c(n[nH]1)N)N,2.44555,1.86552,1.06044,4.0954,75.86,-0.1826,-0.0242,0.1584,1052.9064,0.11563,-450.164548,-450.156669,-450.155725,-450.196386,31.054,-1490.835254691,-1499.221912476,-1507.518836474,-1387.068483924 -gdb_129924,NC1=CNN=C(O)C1=N,2.46186,1.83714,1.05317,4.0436,76.74,-0.1749,-0.0174,0.1575,1055.8843,0.115354,-450.141031,-450.133168,-450.132224,-450.172928,30.933,-1476.078125538,-1484.474823467,-1492.771747465,-1372.348377802 -gdb_129925,c1c(c(=O)c(n[nH]1)O)N,2.47958,1.84065,1.05761,5.5877,71.45,-0.1923,-0.0308,0.1615,1038.3187,0.10316,-470.03579,-470.028168,-470.027224,-470.067549,29.707,-1422.309389364,-1429.968764218,-1437.672692211,-1325.230609519 -gdb_129926,c1c(c(n[nH]1)C2CC2)N,2.92019,1.34192,0.98886,2.5908,79.5,-0.1922,0.031,0.2232,1202.2713,0.150022,-398.131167,-398.12267,-398.121726,-398.165397,31.931,-1754.825780955,-1765.491551428,-1775.567463441,-1633.067699649 -gdb_129927,NC1=CNN=C1C1CN1,2.98866,1.34138,0.99233,3.5698,76.09,-0.1969,0.0185,0.2153,1175.5891,0.139105,-414.172045,-414.163739,-414.162795,-414.205605,30.826,-1631.872922513,-1641.769366952,-1651.25228296,-1516.071784144 -gdb_129928,NC1=CNN=C1C1CO1,3.18876,1.41095,1.04749,2.7324,71.76,-0.1958,0.02,0.2159,1103.0186,0.126524,-434.053577,-434.045689,-434.044745,-434.086208,29.876,-1569.804124796,-1579.074315253,-1587.964235256,-1460.157594699 -gdb_129929,C#CCc1c(c[nH]n1)N,3.11716,1.27382,0.98636,2.3965,76.6,-0.1947,0.026,0.2207,1173.0132,0.125194,-396.910635,-396.902034,-396.901089,-396.943911,32.371,-1616.782586081,-1625.60599013,-1634.495282624,-1507.796822961 -gdb_129930,c1c(c(n[nH]1)CC#N)N,3.14463,1.29022,0.99204,4.0941,71.57,-0.2082,0.0105,0.2186,1141.2638,0.114942,-413.019512,-413.011275,-413.010331,-413.052709,30.209,-1536.49971213,-1544.662349202,-1552.9592732,-1433.841749766 -gdb_129931,c1c(c(n[nH]1)CC=O)N,2.99926,1.34685,1.02048,2.364,73.16,-0.196,-0.0307,0.1653,1132.0561,0.125614,-434.092068,-434.083662,-434.082717,-434.125298,30.926,-1593.957573715,-1602.90271451,-1611.792007004,-1484.686921509 -gdb_129932,c1c(c(n[nH]1)CCO)N,3.06687,1.22371,0.91221,1.6882,74.98,-0.1857,0.0327,0.2183,1249.3781,0.149727,-435.276332,-435.267485,-435.266541,-435.310544,33.214,-1709.242272177,-1719.687786991,-1729.763699004,-1587.216872037 -gdb_129933,c1c(c(n[nH]1)N2CC2)N,2.93014,1.47361,1.04586,1.508,76.28,-0.1863,0.0325,0.2188,1127.2012,0.138343,-414.167307,-414.159032,-414.158088,-414.20098,30.987,-1628.899784871,-1638.815682089,-1648.298598097,-1513.169555019 -gdb_129934,c1c(c(n[nH]1)NC=N)N,3.16472,1.38523,1.00067,0.7709,76.08,-0.1794,0.0148,0.1942,1135.2038,0.127873,-430.264534,-430.256444,-430.2555,-430.297121,30.94,-1541.30643107,-1550.4492372,-1559.339157203,-1431.272100411 -gdb_129935,c1c(c(n[nH]1)NC=O)N,3.22255,1.39094,1.00088,2.5867,71.36,-0.1905,0.0023,0.1929,1111.1712,0.115655,-450.166905,-450.15901,-450.158066,-450.199451,29.763,-1492.314293404,-1500.690911045,-1508.987835043,-1388.991799009 -gdb_129936,NC1=CNN=C1OC=N,3.31348,1.17514,0.87494,3.7291,71.84,-0.2016,0.0084,0.2101,1250.478,0.11411,-450.130423,-450.12186,-450.120916,-450.16431,30.568,-1469.421510066,-1477.378951695,-1485.675875693,-1366.94050524 -gdb_129937,c1c(c(n[nH]1)OC=O)N,3.29393,1.17204,0.88039,5.2822,66.45,-0.2105,-0.0021,0.2084,1221.8689,0.101822,-470.032469,-470.024152,-470.023208,-470.065999,29.532,-1420.225431975,-1427.448688074,-1435.152616067,-1324.257970569 -gdb_129938,c1c2c(coc2[nH]n1)N,3.44931,1.6291,1.10812,2.275,68.82,-0.1949,0.021,0.2159,1003.5281,0.104699,-432.872915,-432.866003,-432.865059,-432.903945,27.185,-1456.779713752,-1464.885247505,-1472.589175498,-1359.499503518 -gdb_129939,c1c2c(coc2on1)N,3.50396,1.62977,1.11401,4.5887,65.13,-0.2117,-0.0074,0.2043,986.2289,0.091626,-452.724515,-452.717869,-452.716925,-452.755404,25.97,-1375.9283166471,-1383.31221505,-1390.423147038,-1285.297191777 -gdb_129940,NC1=COC2=C1N=NO2,2.08424,1.99518,1.02158,5.224,70.11,-0.2058,-0.0807,0.1251,1043.6044,0.077605,-468.811545,-468.803861,-468.802916,-468.843908,27.926,-1281.9362535731,-1287.779617381,-1294.296925855,-1198.6074509361 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-gdb_129945,c1c(n2cnnc2o1)N,3.44383,1.78041,1.17661,7.477,64.72,-0.2242,-0.0027,0.2215,942.5402,0.092263,-448.923667,-448.917075,-448.916131,-448.954544,25.487,-1340.022879176,-1347.440035556,-1354.550967544,-1249.024034032 -gdb_129946,c1c(n2c(o1)nnn2)N,3.42465,1.85369,1.20423,6.9814,61.43,-0.2373,-0.0263,0.2109,910.576,0.079907,-464.947393,-464.940863,-464.939919,-464.97827,24.749,-1206.306986366,-1212.873868051,-1219.391804034,-1121.6855151891 -gdb_129947,NC1=CON=C(N)C1=N,2.44593,1.83041,1.05147,0.5339,75.78,-0.1991,-0.0419,0.1571,1063.0781,0.114714,-450.103903,-450.096115,-450.095171,-450.135798,30.733,-1452.779971386,-1461.22373249,-1469.520656488,-1349.048968632 -gdb_129948,c1c(c(=O)c(no1)N)N,2.44812,1.86597,1.06094,2.0031,70.7,-0.2109,-0.054,0.1569,1039.1999,0.101966,-470.005411,-469.997566,-469.996621,-470.037359,30.334,-1403.246293453,-1410.7657338,-1418.469034284,-1306.286112809 -gdb_129949,c1c(c(=O)c(no1)O)N,2.4808,1.84366,1.05879,2.8816,66.6,-0.2202,-0.0613,0.1589,1024.2578,0.089708,-489.876071,-489.868578,-489.867634,-489.907868,28.721,-1334.355217888,-1341.2069886591,-1348.317920647,-1244.037847518 -gdb_129950,c1c(c(no1)C2CC2)N,2.92558,1.34698,0.99105,3.7105,75.4,-0.2145,0.0009,0.2154,1184.4948,0.13726,-417.98268,-417.974554,-417.97361,-418.016094,30.554,-1673.919790567,-1683.929814135,-1693.412730143,-1558.38722605 -gdb_129951,NC1=CON=C1C1CN1,2.98983,1.34579,0.99455,3.6644,72.05,-0.2202,-0.0111,0.2091,1158.7377,0.12611,-434.02209,-434.014075,-434.013131,-434.055481,29.551,-1550.045748913,-1559.236245727,-1568.12616573,-1440.876125656 -gdb_129952,NC1=CON=C1C1CO1,3.20146,1.41263,1.04935,3.1915,67.69,-0.214,-0.0115,0.2025,1085.6766,0.113415,-453.903099,-453.895411,-453.894467,-453.935713,28.783,-1487.648763989,-1496.155903502,-1504.4528275,-1384.729130372 -gdb_129953,C#CCc1c(con1)N,3.13023,1.27429,0.98921,3.4514,72.59,-0.216,-0.0051,0.2109,1155.043,0.112307,-416.761239,-416.752937,-416.751992,-416.794322,31.033,-1535.306190012,-1543.428666508,-1551.724962997,-1432.936881788 -gdb_129954,c1c(c(no1)CC#N)N,3.17443,1.28962,0.99181,2.518,67.62,-0.2295,-0.0214,0.2081,1124.5062,0.101958,-432.868106,-432.860144,-432.8592,-432.901098,28.964,-1453.762022971,-1461.208672274,-1468.912600267,-1357.712985395 -gdb_129955,c1c(c(no1)CC=O)N,2.99163,1.35436,1.02242,1.6576,68.41,-0.2146,-0.0497,0.1649,1115.5521,0.112565,-453.942141,-453.933886,-453.932942,-453.976025,29.632,-1512.147970367,-1520.299312277,-1528.596236275,-1410.02527318 -gdb_129956,c1c(c(no1)CCO)N,3.14485,1.02371,0.81886,2.6694,70.91,-0.2183,-0.0026,0.2157,1360.2196,0.136297,-455.126366,-455.117408,-455.116464,-455.160665,32.463,-1627.408195978,-1636.895504549,-1646.378420557,-1512.174953254 -gdb_129957,c1c(c(no1)N2CC2)N,2.93598,1.49075,1.04731,3.0225,72.27,-0.2099,0.0058,0.2157,1107.3485,0.125745,-434.018941,-434.011088,-434.010144,-434.051673,29.527,-1548.069723072,-1557.361876344,-1566.251796347,-1438.486571384 -gdb_129958,c1c(c(no1)NC=N)N,3.1933,1.38133,0.99751,2.79,71.75,-0.2019,-0.0112,0.1907,1120.3295,0.115084,-450.115233,-450.107485,-450.106541,-450.147641,29.459,-1459.889648356,-1468.35850982,-1476.655433818,-1356.480557719 -gdb_129959,c1c(c(no1)NC=O)N,3.07306,1.29289,0.9145,7.0482,66.99,-0.2479,-0.02,0.2279,1179.8288,0.101558,-470.006066,-469.997801,-469.996857,-470.040378,28.913,-1403.657311848,-1410.913198415,-1418.617126408,-1308.18056248 -gdb_129960,NC1=CON=C1OC=N,3.34193,1.17459,0.87238,2.0191,68.03,-0.2225,-0.0181,0.2044,1235.9782,0.101209,-469.979941,-469.971716,-469.970772,-470.013639,29.228,-1387.263639223,-1394.54462615,-1402.248554143,-1291.401599329 -gdb_129961,c1c(c(no1)OC=O)N,3.32852,1.16812,0.87548,4.2113,62.85,-0.2311,-0.0283,0.2028,1209.9626,0.088819,-489.88047,-489.872457,-489.871513,-489.913773,28.282,-1337.115629979,-1343.64109607,-1350.752028058,-1247.743288163 -gdb_129962,NC1=NC(=N)C(N)=NO1,3.32199,1.48078,1.02547,2.1729,70.38,-0.2292,-0.0276,0.2016,1075.648,0.102467,-466.192394,-466.184405,-466.183461,-466.224669,30.537,-1359.704698961,-1367.133150503,-1374.837078496,-1262.589523594 -gdb_129963,NC1=NC(=[NH2+])[N-]N=C1O,3.23971,1.48229,1.01788,3.3059,70.29,-0.2068,-0.0314,0.1755,1079.1116,0.102779,-466.228264,-466.220347,-466.219403,-466.260204,30.714,-1382.213446791,-1389.687078981,-1397.391006974,-1284.888055909 -gdb_129964,C1CC1c2nc([nH]n2)N,5.54931,0.97081,0.88483,3.1336,75.84,-0.2133,0.0294,0.2428,1314.7368,0.138781,-414.207786,-414.199638,-414.198694,-414.241156,30.625,-1654.300721682,-1664.296312543,-1673.779228551,-1538.380356603 -gdb_129965,NC1=NC(=NN1)C1CN1,5.67085,0.98288,0.89157,4.7135,72.15,-0.2172,0.0194,0.2366,1278.0892,0.127806,-430.248202,-430.240271,-430.239326,-430.281121,29.527,-1531.057954082,-1540.300534143,-1549.189826637,-1421.231956411 -gdb_129966,NC1=NC(=NN1)C1CO1,5.7542,0.97328,0.88121,4.1327,68.35,-0.2257,0.0125,0.2382,1272.0268,0.114734,-450.125454,-450.117562,-450.116618,-450.158846,28.826,-1466.303417845,-1474.681918013,-1482.978842011,-1363.511796064 -gdb_129967,C1CN1c2nc([nH]n2)N,5.00482,1.08103,0.92782,2.9819,72.57,-0.2037,0.0369,0.2406,1230.5645,0.127009,-430.242868,-430.234874,-430.233929,-430.275773,29.739,-1527.710821076,-1536.91386807,-1545.803160564,-1417.876038279 -gdb_129968,C1CC1c2nc(on2)N,5.72062,0.97529,0.89213,2.3897,72.29,-0.2346,0.0063,0.2408,1291.7057,0.125853,-434.0679,-434.060002,-434.059058,-434.1014,29.557,-1578.791936203,-1588.05585157,-1596.945771573,-1469.690711427 -gdb_129969,NC1=NC(=NO1)C1CN1,5.80906,0.9897,0.89995,3.5982,68.67,-0.238,-0.0036,0.2344,1254.0723,0.114826,-450.107162,-450.099491,-450.098547,-450.139828,28.494,-1454.825023217,-1463.342202874,-1471.639126872,-1351.577829902 -gdb_129970,NC1=NC(=NO1)C1CO1,5.81531,0.98707,0.89177,3.0475,64.58,-0.2472,-0.0116,0.2356,1244.4666,0.101673,-469.983446,-469.975762,-469.974818,-470.016916,27.867,-1389.463058268,-1397.083527564,-1404.787455557,-1293.457946322 -gdb_129971,C1CN1c2nc(on2)N,5.20896,1.0799,0.93266,2.1961,69.21,-0.2271,0.0154,0.2425,1211.1184,0.114283,-450.103571,-450.095927,-450.094982,-450.136087,28.514,-1452.571638398,-1461.105760798,-1469.402057287,-1349.230318733 -gdb_129972,c1(c(=O)nc([nH]n1)N)N,3.3289,1.46778,1.01999,5.2228,69.24,-0.2147,-0.0211,0.1936,1077.2678,0.103491,-466.234756,-466.22681,-466.225866,-466.266878,30.494,-1386.287235219,-1393.742669648,-1401.446597641,-1289.076050975 -gdb_129973,c1(c(=O)nc(on1)N)N,3.34776,1.48868,1.03127,2.9259,64.92,-0.2409,-0.0398,0.2011,1053.9827,0.089777,-486.088121,-486.080078,-486.079134,-486.12057,29.895,-1306.543391499,-1313.049404811,-1320.160336799,-1216.274966831 -gdb_129974,c1(c(n[nH]c(=O)n1)O)N,3.24808,1.48605,1.01958,5.8384,65.12,-0.2288,-0.0516,0.1772,1054.0395,0.090746,-486.11588,-486.108002,-486.107058,-486.148359,29.231,-1323.96241383,-1330.571966127,-1337.682898115,-1233.712814432 -gdb_129975,C#CCc1nc([nH]n1)N,3.98418,0.99496,0.86859,3.7506,72.79,-0.2274,0.025,0.2524,1306.3094,0.113606,-412.983393,-412.974894,-412.973949,-413.017092,31.267,-1513.834714559,-1521.832944273,-1530.129240762,-1411.491761713 -gdb_129976,C#CCc1nc(on1)N,4.11486,1.00098,0.87235,2.8482,69.26,-0.2472,0.0011,0.2483,1283.0746,0.100659,-432.842913,-432.834688,-432.833744,-432.876312,30.198,-1437.953188734,-1445.2348031701,-1452.938731163,-1342.159547321 -gdb_129977,C(C#N)c1nc(on1)N,4.17519,1.00258,0.87087,4.5025,64.47,-0.2599,-0.0149,0.2449,1254.9554,0.090358,-448.950051,-448.942193,-448.941248,-448.983267,28.142,-1356.579076632,-1363.201806618,-1370.312111097,-1267.047975039 -gdb_129978,C(C=O)c1nc([nH]n1)N,4.58255,0.88204,0.79003,5.6258,68.57,-0.2282,-0.0169,0.2113,1387.4491,0.113456,-450.164426,-450.155911,-450.154967,-450.198792,30.127,-1490.758698593,-1498.746260654,-1507.043184652,-1388.578270578 -gdb_129979,C(C=O)c1nc(on1)N,4.75916,0.88182,0.78957,5.1521,65.08,-0.2469,-0.0291,0.2178,1369.5215,0.100396,-470.023333,-470.015045,-470.014101,-470.057426,29.191,-1414.492509751,-1421.733963611,-1429.437891604,-1318.878335912 -gdb_129980,C(CO)c1nc([nH]n1)N,4.67534,0.81418,0.72347,4.4586,71.16,-0.2227,0.0309,0.2537,1521.8412,0.137624,-451.350808,-451.341707,-451.340762,-451.38544,32.581,-1607.372461117,-1616.769408392,-1626.251696891,-1491.987988724 -gdb_129981,C(CO)c1nc(on1)N,4.84111,0.80982,0.72651,4.1503,67.72,-0.2435,0.0052,0.2487,1502.1493,0.124863,-471.211478,-471.202721,-471.201777,-471.245714,31.491,-1532.212570642,-1540.936828269,-1549.826748272,-1423.317168818 -gdb_129982,C(=N)Nc1nc([nH]n1)N,5.86939,0.95493,0.82215,3.3989,72.45,-0.2019,0.0207,0.2225,1324.0413,0.115627,-446.332561,-446.324217,-446.323273,-446.365883,30.455,-1435.389814469,-1443.48405306,-1451.780977058,-1332.194076892 -gdb_129983,C(=N)Nc1nc(on1)N,5.97247,0.96872,0.83392,4.1214,68.67,-0.2257,0.0011,0.2268,1293.4382,0.102687,-466.192906,-466.184884,-466.183939,-466.225824,29.337,-1360.025983569,-1367.433727314,-1375.137027798,-1263.314296489 -gdb_129984,C(=O)Nc1nc([nH]n1)N,5.93502,0.95641,0.82447,5.3523,67.44,-0.2179,0.0052,0.2231,1295.385,0.103382,-466.235176,-466.227077,-466.226132,-466.268374,29.211,-1386.550788999,-1393.910214551,-1401.613515035,-1290.014804439 -gdb_129985,C(=O)Nc1nc(on1)N,6.0437,0.97019,0.83635,5.6828,63.67,-0.2414,-0.0148,0.2266,1265.3631,0.090358,-486.094088,-486.086265,-486.085321,-486.126946,28.171,-1310.287737702,-1316.931802994,-1324.042734982,-1220.275964215 -gdb_129986,C(=O)n1c(nc(n1)O)N,2.64906,1.48914,0.95439,6.06,64.36,-0.2371,-0.044,0.1931,1118.1209,0.090581,-486.106926,-486.09917,-486.098226,-486.139263,28.498,-1318.343698244,-1325.029806639,-1332.140738627,-1228.004992568 -gdb_129987,c1(c(=O)[nH]nc(n1)O)N,3.28492,1.48066,1.02062,0.4229,65.06,-0.2191,-0.0462,0.1729,1053.5001,0.091972,-486.121639,-486.114281,-486.113337,-486.153293,28.26,-1327.576238161,-1334.512095138,-1341.623027126,-1236.808943838 -gdb_129988,NC1=NC(O)=NOC1=N,3.22832,1.50665,1.02724,1.8734,66.53,-0.2309,-0.0584,0.1725,1053.4737,0.090447,-486.066788,-486.059305,-486.058361,-486.098735,28.563,-1293.156742002,-1300.014160354,-1307.125092342,-1202.573307816 -gdb_129989,c1(c(=O)onc(n1)O)N,3.2637,1.50663,1.03079,3.0429,61.24,-0.2483,-0.0727,0.1756,1033.3517,0.078296,-505.964512,-505.957209,-505.956265,-505.996271,27.567,-1241.248570013,-1247.330387241,-1253.848323224,-1157.284728268 -gdb_129990,NC1=NC(OC=N)=NN1,7.07935,0.87477,0.78211,5.9581,67.79,-0.2278,0.0061,0.234,1369.368,0.102778,-466.205915,-466.197719,-466.196775,-466.23929,29.217,-1368.18924815,-1375.487805329,-1383.191733322,-1271.764332683 -gdb_129991,NC1=NC(OC=N)=NO1,7.37773,0.87894,0.78754,3.973,64.45,-0.2495,-0.0127,0.2367,1345.4377,0.089813,-486.064322,-486.056397,-486.055452,-486.097567,28.107,-1291.609304808,-1298.189364182,-1305.299668661,-1201.840377304 -gdb_129992,C(=O)Oc1nc([nH]n1)N,6.94914,0.87039,0.78411,7.1499,62.5,-0.2392,-0.0068,0.2324,1341.6805,0.090438,-486.107375,-486.099408,-486.098464,-486.140409,28.232,-1318.625449785,-1325.179153781,-1332.290085769,-1228.724117882 -gdb_129993,C(=O)Oc1nc(on1)N,7.29292,0.87314,0.78801,5.6656,59.22,-0.2596,-0.026,0.2336,1319.5386,0.077384,-505.964632,-505.956895,-505.955951,-505.997519,27.213,-1241.323871093,-1247.133349415,-1253.651285398,-1158.0678595 -gdb_129994,NC1=[NH+]C2=C(C1)C=N[N-]2,5.13778,1.26563,1.02193,12.5218,79.41,-0.1751,-0.0454,0.1297,1088.9226,0.114951,-412.966331,-412.958835,-412.95789,-412.998271,28.463,-1503.128156001,-1511.7557772421,-1520.052073731,-1399.681414824 -gdb_129995,c1c2c(on1)N=C(C2)N,5.17607,1.28741,1.03782,6.9833,71.72,-0.2052,-0.0196,0.1856,1063.2728,0.1035,-432.871752,-432.864808,-432.863864,-432.902925,26.805,-1456.049920785,-1464.13537425,-1471.839302243,-1358.859444338 -gdb_129996,NC1=[NH+]C2=C(C1)N=N[N-]2,5.21091,1.28693,1.0387,14.0597,73.41,-0.1901,-0.0579,0.1322,1057.5401,0.103025,-429.007171,-428.999884,-428.99894,-429.038798,27.55,-1380.151452217,-1388.0210425861,-1395.724970579,-1282.88567469 -gdb_129997,NC1=NC2=C(C1)N=NO2,3.32519,1.27797,0.92853,7.4661,75.84,-0.2262,-0.0585,0.1678,1146.474,0.089518,-448.95447,-448.946278,-448.945334,-448.987801,28.804,-1359.352038903,-1365.765180883,-1372.876112871,-1269.893100845 -gdb_129998,C1c2c(nn[nH]2)N=C1N,5.23101,1.28895,1.04152,7.4727,70.54,-0.2043,-0.0113,0.193,1058.344,0.104547,-429.047332,-429.040521,-429.039576,-429.078316,26.695,-1405.352841166,-1413.521125819,-1421.224426303,-1307.683575352 -gdb_129999,NC1=NC2=C(C1)ON=N2,3.03947,1.32804,0.93011,5.0954,77.47,-0.1987,-0.0619,0.1369,1148.9216,0.089211,-448.939861,-448.931997,-448.931053,-448.972361,28.988,-1350.184759922,-1356.8037248541,-1363.914656842,-1260.204361885 -gdb_130000,c1c2c(nc([nH]2)N)on1,5.49973,1.31487,1.06289,6.6971,67.84,-0.2072,-0.0069,0.2003,1027.4462,0.092734,-448.927787,-448.921061,-448.920117,-448.958683,26.019,-1342.608216256,-1349.94128643,-1357.052218418,-1251.621293783 -gdb_130001,c12c([nH]nn1)nc([nH]2)N,5.54695,1.32839,1.07341,4.8053,67.53,-0.2054,-0.0024,0.203,1016.4845,0.093653,-445.112029,-445.105293,-445.104348,-445.142867,26.17,-1297.346619595,-1304.67278717,-1311.783091649,-1205.963111434 -gdb_130002,c12c(nc([nH]1)N)onn2,5.46182,1.344,1.08012,6.9689,65.41,-0.2184,-0.035,0.1834,997.1358,0.079583,-464.968332,-464.961448,-464.960504,-464.99933,26.138,-1219.446397317,-1225.791140816,-1232.309076799,-1134.900854729 -gdb_130003,c1c2c([nH]c(n2)N)[nH]n1,5.47052,1.29359,1.0489,5.1397,70.37,-0.1943,0.0282,0.2225,1053.1274,0.10551,-429.068987,-429.061933,-429.060989,-429.1001,27.339,-1418.941548561,-1426.957348527,-1434.66127652,-1321.353231408 -gdb_130004,c12c(nc([nH]1)N)nn[nH]2,5.52893,1.32368,1.07058,7.5258,67.06,-0.2067,0.0028,0.2094,1019.689,0.093123,-445.102607,-445.095752,-445.094808,-445.133564,26.449,-1291.434229797,-1298.685723801,-1305.796655789,-1200.125395207 -gdb_130005,c1c2c([nH]n1)nc(o2)N,5.55034,1.33236,1.07529,3.2761,66.92,-0.2037,0.0089,0.2126,1018.1882,0.093571,-448.947879,-448.941314,-448.94037,-448.978597,25.685,-1355.216127084,-1362.650226207,-1369.761158195,-1264.117508009 -gdb_130006,c1c2c(nc(o2)N)on1,5.56427,1.34644,1.0848,5.4188,63.92,-0.2192,-0.018,0.2012,997.1646,0.080212,-468.796155,-468.789761,-468.788817,-468.826809,24.712,-1272.278890063,-1278.931740481,-1285.449676464,-1187.877674545 -gdb_130007,NC1=NC2=C(O1)N=NO2,3.09952,1.41191,0.97023,6.2024,69.06,-0.2312,-0.0882,0.1431,1078.9014,0.065872,-484.8752,-484.867574,-484.86663,-484.907596,27.142,-1173.276167624,-1178.266746701,-1184.191686679,-1096.345446751 -gdb_130008,c1c2c(oc(n2)N)on1,5.54372,1.34508,1.08347,4.1015,62.63,-0.2195,-0.0093,0.2102,999.2254,0.079951,-468.79047,-468.784037,-468.783093,-468.821171,24.821,-1268.711501398,-1275.339878965,-1281.857814948,-1184.339778803 -gdb_130009,NC1=NC2=C(ON=N2)O1,3.26814,1.36962,0.96572,4.1019,68.82,-0.2133,-0.0796,0.1337,1083.2827,0.066271,-484.891552,-484.884179,-484.883235,-484.923553,26.821,-1183.537194792,-1188.686533646,-1194.611473624,-1106.358607864 -gdb_130010,c1c2n(nn1)CC(=N2)N,5.32828,1.32125,1.06632,7.0913,71.79,-0.2184,-0.0298,0.1886,1039.3886,0.104464,-429.055431,-429.04865,-429.047706,-429.086482,26.169,-1410.435036557,-1418.62214648,-1426.326074473,-1312.807813846 -gdb_130011,c1c2c([nH]c(n2)N)n[nH]1,5.39913,1.31886,1.06192,1.5171,71.41,-0.1948,0.0174,0.2121,1042.932,0.105665,-429.077972,-429.071035,-429.07009,-429.108899,27.364,-1424.579716926,-1432.668935445,-1440.372235929,-1326.874683099 -gdb_130012,c1c2c([nH]c(n2)N)no1,5.43315,1.31673,1.0615,4.6177,67.77,-0.2146,-0.0106,0.204,1026.5255,0.09263,-448.927846,-448.92123,-448.920286,-448.958578,26.109,-1342.645239287,-1350.047335451,-1357.158267439,-1251.555405338 -gdb_130013,c1c2c(no1)oc(n2)N,5.49667,1.35435,1.08725,4.1742,63.58,-0.2278,-0.0191,0.2087,994.0906,0.080173,-468.798427,-468.792116,-468.791172,-468.828948,24.771,-1273.704590511,-1280.409524176,-1286.927460159,-1189.219916296 -gdb_130014,c1nc2n(n1)CC(=N2)N,5.24657,1.36013,1.08792,6.463,70.4,-0.2204,-0.0271,0.1934,1025.0197,0.105135,-429.083757,-429.076952,-429.076008,-429.11493,25.901,-1428.209856491,-1436.381906198,-1444.085834191,-1330.659189878 -gdb_130015,c1c2c(nc([nH]2)N)n[nH]1,5.3881,1.3214,1.06333,4.9265,71.46,-0.2004,0.0161,0.2165,1042.0706,0.105648,-429.07621,-429.069295,-429.068351,-429.1071,27.362,-1423.474046068,-1431.577069785,-1439.280997778,-1325.745794408 -gdb_130016,C1c2c(n[nH]n2)N=C1N,5.17974,1.31281,1.05469,3.9399,70.96,-0.2097,-0.0029,0.2068,1047.9269,0.104901,-429.060696,-429.0538,-429.052856,-429.091694,26.878,-1413.738871442,-1421.85381783,-1429.557745823,-1316.078390754 -gdb_130017,c12c(nc([nH]1)N)n[nH]n2,5.48234,1.35057,1.08543,4.0868,67.38,-0.2131,-0.0061,0.2069,1008.3362,0.093905,-445.117542,-445.110728,-445.109784,-445.148426,26.287,-1300.806076712,-1308.083298585,-1315.194230573,-1209.451433965 -gdb_130018,c12c(n[nH]n1)oc(n2)N,5.55339,1.38704,1.11057,2.7532,63.09,-0.2249,-0.0151,0.2098,976.9414,0.081409,-464.987543,-464.98102,-464.980076,-465.018247,24.978,-1231.501472716,-1238.072746964,-1244.590682947,-1146.771442482 -gdb_130019,c1c2c(nc([nH]2)N)no1,5.42184,1.32005,1.0634,7.059,67.71,-0.2274,-0.0119,0.2154,1025.1771,0.092629,-448.926054,-448.919452,-448.918508,-448.956751,26.127,-1341.520743159,-1348.931624449,-1356.042556437,-1250.408946395 -gdb_130020,c1c2c(nc(o2)N)no1,5.49261,1.35219,1.08558,5.7088,63.49,-0.2417,-0.02,0.2216,994.8305,0.080156,-468.797131,-468.7908,-468.789856,-468.827668,24.828,-1272.891338847,-1279.583722332,-1286.101658315,-1188.416704776 -gdb_130021,C1c2c(non2)N=C1N,5.1332,1.31312,1.0526,7.6427,67.63,-0.2392,-0.031,0.2082,1033.7807,0.09107,-448.898127,-448.891237,-448.890293,-448.929377,26.237,-1323.996299316,-1331.226458014,-1338.337390002,-1233.231515029 -gdb_130022,c12c(nc([nH]1)N)non2,5.42262,1.35181,1.0833,7.5806,64.2,-0.2442,-0.0396,0.2046,994.2724,0.080273,-464.953216,-464.946678,-464.945734,-464.9839,25.477,-1209.960971273,-1216.522832886,-1223.040768869,-1125.218390859 -gdb_130023,c12c(non1)oc(n2)N,5.48244,1.38857,1.10823,6.5884,60.1,-0.2574,-0.0492,0.2082,963.2598,0.067638,-484.822034,-484.815706,-484.814762,-484.852613,24.275,-1139.91402413,-1145.719109889,-1151.644049867,-1061.843119404 -gdb_130024,c1c(nnc(n1)N)C=O,5.43414,1.07512,0.89755,5.5554,74.27,-0.2406,-0.0818,0.1587,1188.0763,0.089773,-448.952305,-448.94456,-448.943615,-448.984979,27.596,-1357.993481918,-1364.6871204211,-1371.7974249,-1268.122270447 -gdb_130025,c1c(nnc(n1)N)CO,5.05176,1.03999,0.87077,1.2322,72.66,-0.2229,-0.0559,0.167,1259.8317,0.113543,-450.139447,-450.13114,-450.130196,-450.173267,30.154,-1475.084151282,-1483.202235215,-1491.499159213,-1372.561103353 -gdb_130026,C#Cc1cnc(nn1)N,6.0449,1.06906,0.90857,2.6565,81.68,-0.2314,-0.0667,0.1647,1188.2676,0.089604,-411.776757,-411.76904,-411.768096,-411.808924,28.888,-1384.511384749,-1391.223221013,-1398.334153001,-1294.578049887 -gdb_130027,c1c(nnc(n1)N)C#N,6.01427,1.07442,0.91157,6.2767,74.57,-0.2529,-0.0871,0.1658,1158.0102,0.079132,-427.880066,-427.872571,-427.871627,-427.912368,26.861,-1300.734540686,-1306.696503695,-1313.214439678,-1217.263293506 -gdb_130028,c1nc(n(n1)C2CC2)N,3.07286,1.50135,1.07102,3.8916,73.79,-0.2186,0.0312,0.2498,1101.5086,0.138775,-414.19933,-414.191422,-414.190478,-414.232361,29.798,-1648.994505578,-1659.140698599,-1668.623614607,-1532.861414948 -gdb_130029,C#CCn1c(ncn1)N,3.29151,1.3317,1.04293,3.5798,72.06,-0.2234,0.0153,0.2387,1110.1855,0.114067,-412.975464,-412.967293,-412.966349,-413.008624,30.095,-1508.859195698,-1517.063248364,-1525.360172362,-1406.178015501 -gdb_130030,c1nc(n(n1)CC#N)N,3.32262,1.34391,1.04498,1.8158,67.29,-0.2389,-0.006,0.233,1082.4819,0.1035,-429.079306,-429.07142,-429.070476,-429.112496,28.186,-1425.416813932,-1432.91052641,-1440.614454403,-1329.131832972 -gdb_130031,c1nc(n(n1)CC=O)N,3.1258,1.43623,1.09872,3.3136,67.5,-0.2258,-0.0528,0.173,1063.6888,0.114172,-450.157267,-450.149339,-450.148395,-450.190216,28.658,-1486.266361662,-1494.622271506,-1502.919195504,-1383.196753394 -gdb_130032,c1nc(n(n1)CCO)N,3.08019,1.32513,1.00263,4.4595,70.15,-0.2148,0.0304,0.2451,1159.8284,0.138905,-451.348188,-451.339893,-451.338948,-451.381414,30.851,-1605.728387537,-1615.631107066,-1625.113395565,-1489.46163749 -gdb_130033,c1c2c([nH]n1)CN=C2N,3.40944,1.59595,1.09539,0.8662,73.02,-0.2184,0.0073,0.2257,1026.9596,0.117558,-413.017363,-413.010541,-413.009597,-413.048349,27.064,-1535.151195289,-1544.201757596,-1552.498681594,-1431.105810526 -gdb_130034,c1c2c(on1)CN=C2N,3.45013,1.5939,1.09856,2.8632,69.27,-0.233,-0.02,0.213,1010.9169,0.104038,-432.865294,-432.8586,-432.857656,-432.896233,26.254,-1451.997467663,-1460.2397983781,-1467.943726371,-1354.66015411 -gdb_130035,C1c2c(nn[nH]2)C(=N1)N,3.38544,1.66314,1.12366,2.2638,69.5,-0.2281,-0.0093,0.2188,991.778,0.105095,-429.051445,-429.044704,-429.04376,-429.082381,26.379,-1407.933785683,-1416.1459959661,-1423.849923959,-1310.234399437 -gdb_130036,NC1=NCC2=C1N=NO2,2.08214,1.94835,1.01381,3.3506,75.18,-0.2336,-0.0791,0.1545,1065.9613,0.089806,-448.942827,-448.935028,-448.934084,-448.975349,28.494,-1352.045951616,-1358.705704633,-1365.816636621,-1262.079358777 -gdb_130037,c1c2c(on1)C(=NC2)N,3.3346,1.66402,1.11852,1.477,70.19,-0.2366,-0.0401,0.1965,998.632,0.104059,-432.86451,-432.857795,-432.85685,-432.895456,26.296,-1451.505500607,-1459.734653633,-1467.437954117,-1354.172579617 -gdb_130038,NC1=NCC2=C1ON=N2,3.44312,1.32182,0.96108,1.6855,76.43,-0.2434,-0.07,0.1734,1112.4992,0.089976,-448.94412,-448.936218,-448.935274,-448.976699,28.606,-1352.857320753,-1359.452440343,-1366.563372331,-1262.926495927 -gdb_130039,c1c2c(n[nH]1)C(=NC2)N,3.3044,1.66945,1.11754,2.795,73.82,-0.2187,-0.0066,0.2122,1013.0279,0.11742,-413.019723,-413.012882,-413.011938,-413.050664,27.276,-1536.632116529,-1545.670756165,-1553.967680163,-1432.558493861 -gdb_130040,c1c2c(no1)C(=NC2)N,3.32421,1.66202,1.11632,1.1903,69.74,-0.2387,-0.0367,0.2021,998.5829,0.104148,-432.867473,-432.860769,-432.859825,-432.898383,26.364,-1453.364809774,-1461.600865399,-1469.304793392,-1356.00929846 -gdb_130041,c1nc2n(n1)C(=NC2)N,3.34638,1.82745,1.1914,2.3698,68.61,-0.2467,-0.0212,0.2255,948.5515,0.10533,-429.085803,-429.079159,-429.078215,-429.116706,25.686,-1429.493739905,-1437.766818561,-1445.470746554,-1331.773645862 -gdb_130042,c1c2c(n[nH]1)CN=C2N,3.41627,1.60664,1.10126,4.0888,73.84,-0.2184,-0.0043,0.2141,1023.6575,0.117353,-413.01887,-413.012055,-413.01111,-413.049804,27.212,-1536.096851352,-1545.151806222,-1553.448102711,-1432.018836121 -gdb_130043,C1c2c(n[nH]n2)C(=N1)N,3.40474,1.673,1.13039,1.9646,69.78,-0.2313,-0.0275,0.2038,987.8789,0.105625,-429.057702,-429.051014,-429.05007,-429.08856,26.218,-1411.860109496,-1420.105577756,-1427.809505749,-1314.111777548 -gdb_130044,c1c2c(no1)CN=C2N,3.42216,1.60159,1.09936,3.6729,69.81,-0.2362,-0.0327,0.2035,1009.6227,0.104065,-432.867438,-432.860762,-432.859818,-432.89834,26.318,-1453.342846959,-1461.596472836,-1469.300400829,-1355.982315573 -gdb_130045,C1c2c(non2)C(=N1)N,3.38948,1.66895,1.1267,3.0981,66.18,-0.2534,-0.0646,0.1887,976.2524,0.091668,-448.890396,-448.883757,-448.882813,-448.921272,25.786,-1319.145027237,-1326.532690694,-1333.643622682,-1228.145554584 -gdb_130046,c1cn(nc1N)C2CC2,4.51257,1.06537,0.90533,1.6219,80.1,-0.1957,0.0314,0.2271,1290.7715,0.149958,-398.132263,-398.124145,-398.1232,-398.165433,31.124,-1755.513530819,-1766.417127203,-1776.492411707,-1633.090289973 -gdb_130047,c1nc(nn1C2CC2)N,4.87234,1.05817,0.91502,2.2185,75.25,-0.2085,0.0184,0.2269,1264.8711,0.138873,-414.199533,-414.191666,-414.190721,-414.23244,29.804,-1649.121889905,-1659.293810795,-1668.776099294,-1532.910988159 -gdb_130048,NC1=NN(C=O)C(=N)N1,2.64984,1.48299,0.95269,7.2715,69.55,-0.2136,-0.0134,0.2003,1140.5978,0.102483,-466.216587,-466.208576,-466.207631,-466.249149,29.708,-1374.886024198,-1382.300670542,-1390.003971026,-1277.950943914 -gdb_130049,NC1=NN(C=O)C(=N)O1,2.74817,1.48292,0.96397,5.7343,65.63,-0.2278,-0.0217,0.2061,1115.7228,0.089935,-486.094233,-486.086486,-486.085542,-486.126674,28.4,-1310.378726507,-1317.070482483,-1324.181414471,-1220.105281767 -gdb_130050,C(=O)n1c(=O)[nH]c(n1)N,2.6773,1.48155,0.95518,6.2659,64.24,-0.2332,-0.0244,0.2088,1120.8016,0.09074,-486.126612,-486.118871,-486.117927,-486.158994,28.327,-1330.696840418,-1337.392361448,-1344.503293436,-1240.386372647 -gdb_130051,C(=O)n1c(=O)oc(n1)N,2.7888,1.48134,0.96813,4.6713,60.38,-0.2465,-0.0358,0.2107,1095.3379,0.078037,-506.000863,-505.993328,-505.992384,-506.033138,27.203,-1264.059149672,-1269.995384812,-1276.513320795,-1180.419102571 -gdb_130052,c1c(nn(c1N)C=O)N,2.50624,1.484,0.93493,6.0062,74.46,-0.2122,-0.0252,0.1869,1175.2499,0.114253,-450.159236,-450.150975,-450.150031,-450.191869,31.055,-1487.501926883,-1495.64887623,-1503.945800228,-1384.234025771 -gdb_130053,C(=O)n1c(nc(n1)N)N,2.62764,1.49069,0.95302,4.6324,69.57,-0.2188,-0.0348,0.1839,1140.8267,0.102907,-466.231842,-466.223796,-466.222852,-466.264328,29.943,-1384.458673993,-1391.851357522,-1399.555285515,-1287.475903025 -gdb_130054,C(=O)n1c(nc(n1)N)O,2.68839,1.48487,0.95722,4.471,65.01,-0.2277,-0.0361,0.1916,1119.2157,0.09071,-486.1111,-486.103391,-486.102447,-486.143353,28.475,-1320.96292081,-1327.678522128,-1334.789454116,-1230.571504378 -gdb_130055,C(=O)n1nc(c(n1)N)N,3.63898,1.20071,0.90523,5.5663,72.79,-0.2228,-0.0412,0.1816,1194.4072,0.102906,-466.205955,-466.19796,-466.197016,-466.23844,29.595,-1368.21434851,-1375.639034998,-1383.342962991,-1271.230950033 -gdb_130056,C(=O)n1nc(c(n1)O)N,3.66284,1.20583,0.90789,4.5912,68.18,-0.2288,-0.046,0.1828,1171.3538,0.090263,-486.083419,-486.075626,-486.074682,-486.115737,28.722,-1303.592844181,-1310.255734743,-1317.366666731,-1213.242215834 -gdb_130057,C#CCn1ccc(n1)N,5.90127,0.91431,0.8049,1.6388,78.48,-0.1987,0.0287,0.2274,1367.2048,0.124934,-396.908119,-396.899542,-396.898598,-396.942069,31.705,-1615.203773437,-1624.042237702,-1632.932157705,-1506.640951383 -gdb_130058,C#CCn1cnc(n1)N,6.27907,0.92859,0.81386,2.0999,73.62,-0.212,0.0183,0.2303,1332.8188,0.113788,-412.975212,-412.966863,-412.965919,-413.009103,30.383,-1508.70106343,-1516.793419494,-1525.090343492,-1406.478592312 -gdb_130059,C#CCn1ncc(n1)N,3.98965,1.012,0.91313,1.4065,74.36,-0.2156,0.001,0.2166,1273.9367,0.113486,-412.949775,-412.941398,-412.940454,-412.983668,30.515,-1492.739116997,-1500.813902809,-1509.110826807,-1390.517900897 -gdb_130060,C#CCn1nc(nn1)N,4.19845,1.02299,0.90686,2.3711,70.17,-0.2349,-0.0194,0.2155,1251.6501,0.101544,-428.994063,-428.98591,-428.984965,-429.027577,29.522,-1371.926064245,-1379.25223182,-1386.955532304,-1275.844396201 -gdb_130061,c1cn(nc1N)CC#N,3.96558,0.99016,0.90695,4.7367,73.62,-0.2137,0.0045,0.2182,1275.0307,0.114581,-413.012886,-413.004702,-413.003757,-413.046697,29.742,-1532.341837496,-1540.537732545,-1548.834029034,-1430.069165658 -gdb_130062,c1nc(nn1CC#N)N,4.13644,1.00307,0.90495,4.1625,68.93,-0.2264,-0.0069,0.2195,1249.4286,0.103347,-429.078265,-429.070324,-429.06938,-429.111756,28.483,-1424.763577063,-1432.222776546,-1439.926704539,-1328.667476312 -gdb_130063,c1c(nn(n1)CC#N)N,4.00797,1.01953,0.9192,3.2816,69.7,-0.2292,-0.0168,0.2123,1240.9042,0.103113,-429.054841,-429.046846,-429.045902,-429.088463,28.511,-1410.064806247,-1417.490120244,-1425.194048237,-1314.050909175 -gdb_130064,C(C#N)n1nc(nn1)N,4.24573,1.02601,0.90858,2.4222,65.61,-0.2482,-0.0376,0.2107,1222.3941,0.091077,-445.09734,-445.08955,-445.088605,-445.130621,27.577,-1288.129139894,-1294.793912983,-1301.904217462,-1198.27863622 -gdb_130065,c1cn(nc1N)CC=O,4.38676,0.89762,0.79979,3.1747,73.88,-0.2059,-0.0326,0.1733,1391.0951,0.124572,-434.089226,-434.080573,-434.079629,-434.124662,30.778,-1592.174193137,-1600.964339209,-1609.854259212,-1484.287825785 -gdb_130066,c1nc(nn1CC=O)N,4.51297,0.91597,0.80089,2.0265,69.13,-0.22,-0.0399,0.1802,1360.1734,0.113423,-450.155617,-450.147247,-450.146303,-450.190173,29.476,-1485.230971812,-1493.309522678,-1501.606446676,-1383.169770507 -gdb_130067,c1c(nn(n1)CC=O)N,4.37831,0.92405,0.80762,2.9864,70.07,-0.2213,-0.0366,0.1847,1358.1327,0.113063,-450.13145,-450.122988,-450.122044,-450.166282,29.575,-1470.065961809,-1478.086781847,-1486.383705845,-1368.177952988 -gdb_130068,C(C=O)n1nc(nn1)N,4.71602,0.92066,0.81138,2.3468,65.93,-0.2408,-0.0465,0.1943,1334.1346,0.101127,-466.17526,-466.167032,-466.166088,-466.209509,28.621,-1348.952959755,-1356.231436646,-1363.935364639,-1253.076487154 -gdb_130069,c1cn(nc1N)CCO,4.30336,0.84167,0.74441,1.7265,76.27,-0.1978,0.0311,0.2289,1508.1165,0.149213,-435.277972,-435.268915,-435.267971,-435.312547,33.052,-1710.271386937,-1720.585124861,-1730.661036874,-1588.473772564 -gdb_130070,c1nc(nn1CCO)N,4.67121,0.83499,0.74616,2.0928,71.62,-0.2114,0.0179,0.2293,1485.113,0.13803,-451.345314,-451.336494,-451.335549,-451.379667,31.761,-1603.924926671,-1613.498203975,-1622.980492474,-1488.365379267 -gdb_130071,c1c(nn(n1)CCO)N,4.65396,0.84162,0.75665,1.4536,72.5,-0.212,0.0073,0.2194,1478.3147,0.137505,-451.320265,-451.311254,-451.31031,-451.355143,31.92,-1588.20645373,-1597.659876815,-1607.142792823,-1472.976348551 -gdb_130072,C(CO)n1nc(nn1)N,5.00039,0.84063,0.75809,2.6426,68.31,-0.2318,-0.014,0.2178,1454.5575,0.125536,-467.365337,-467.356521,-467.355577,-467.399935,30.964,-1467.885368034,-1476.571975121,-1485.461895124,-1358.856934302 -gdb_130073,c1c(nn(n1)C2CC2)N,5.49711,1.00805,0.91501,1.2296,77.66,-0.2052,0.0075,0.2127,1281.4671,0.138371,-414.175369,-414.167376,-414.166432,-414.208958,30.002,-1633.958762429,-1644.051617185,-1653.534533193,-1518.175821821 -gdb_130074,C1CC1n2nc(nn2)N,5.6872,1.02417,0.93162,2.3738,73,-0.2261,-0.0136,0.2126,1247.192,0.126402,-430.219867,-430.212051,-430.211107,-430.253556,29.027,-1513.277486567,-1522.592230163,-1531.482150166,-1403.934670826 -gdb_130075,NC1=NN2C3CC3C2=C1,4.95514,1.3076,1.18178,2.6338,76.63,-0.2,0.0048,0.2048,1041.608,0.127292,-396.878904,-396.87208,-396.871136,-396.909829,27.727,-1596.871098002,-1606.809585544,-1615.699505547,-1486.410061223 -gdb_130076,NC1=NN2C3CC3C2=N1,5.04266,1.3575,1.23074,2.5506,71.47,-0.2122,-0.0102,0.202,997.2598,0.115837,-412.943045,-412.936416,-412.935471,-412.973825,26.593,-1488.515981427,-1497.687652971,-1505.98394946,-1384.34132981 -gdb_130077,c1c2n(nc1N)C=CC2,5.09622,1.28785,1.03603,1.9794,80.6,-0.1854,-0.0056,0.1798,1106.0112,0.127693,-396.958016,-396.950939,-396.949995,-396.98922,28.256,-1646.51459001,-1656.294317775,-1665.184237778,-1536.228628242 -gdb_130078,C1C=Cn2c1nc(n2)N,5.21117,1.33243,1.06919,2.026,74.94,-0.1982,-0.018,0.1802,1063.7333,0.11626,-413.023162,-413.016302,-413.015357,-413.054187,27.118,-1538.79011998,-1547.816836945,-1556.113133434,-1434.769208068 -gdb_130079,c1cn2c(n1)[nH]c(n2)N,5.43868,1.36306,1.09236,4.2151,69.92,-0.202,0.0258,0.2278,1024.2165,0.10519,-429.075153,-429.068325,-429.067381,-429.106073,26.79,-1422.810769055,-1430.968386055,-1438.672314048,-1325.101342665 -gdb_130080,c1cn2c(n1)oc(n2)N,5.51433,1.39957,1.11733,3.8907,65.75,-0.2162,0.0143,0.2305,993.1867,0.092697,-448.944659,-448.938134,-448.93719,-448.975408,25.414,-1353.195548104,-1360.654747587,-1367.765679575,-1262.116381808 -gdb_130081,c1cn2c([nH]1)nc(n2)N,5.44045,1.37025,1.09573,3.0565,70.36,-0.1949,0.0273,0.2222,1021.3572,0.105369,-429.083996,-429.077198,-429.076253,-429.11483,26.914,-1428.359831142,-1436.536273412,-1444.239573896,-1330.596438978 -gdb_130082,c1coc2n1nc(n2)N,5.51335,1.38636,1.10887,2.1795,66.39,-0.2086,0.0022,0.2108,997.566,0.092905,-448.947439,-448.940985,-448.940041,-448.978097,25.315,-1354.940023124,-1362.443775746,-1369.554707734,-1263.803753509 -gdb_130083,c1nnc2n1nc([nH]2)N,5.60626,1.3568,1.09461,6.8738,65.64,-0.232,0.0093,0.2413,1003.3715,0.093206,-445.106972,-445.10031,-445.099366,-445.137798,25.782,-1294.173306582,-1301.545909823,-1308.656841811,-1202.782268313 -gdb_130084,c1nnc2n1nc(o2)N,5.6828,1.39318,1.11976,6.5213,61.74,-0.2499,-0.0021,0.2478,972.6039,0.080636,-464.974906,-464.968533,-464.967589,-465.005554,24.463,-1223.571641483,-1230.237042081,-1236.754978064,-1138.806470745 -gdb_130085,c1n[nH]c2n1nc(n2)N,5.63666,1.36774,1.10164,1.1328,66.53,-0.2176,0.003,0.2206,998.0355,0.094039,-445.122864,-445.116338,-445.115394,-445.15352,25.462,-1304.14567961,-1311.603624075,-1318.714556063,-1212.647964811 -gdb_130086,c1noc2n1nc(n2)N,5.63935,1.38166,1.11058,2.8235,63.32,-0.2327,-0.028,0.2047,978.1962,0.080823,-464.970692,-464.964397,-464.963453,-465.001245,24.352,-1220.927318557,-1227.641664857,-1234.15960084,-1136.102534464 -gdb_130087,NC1=NN2CC(O)C2=C1,4.92997,1.09909,0.94069,1.2072,74.1,-0.201,0.0174,0.2185,1205.7047,0.126507,-434.041552,-434.033707,-434.032763,-434.073923,29.848,-1562.258329071,-1571.555502415,-1580.445422418,-1452.448646634 -gdb_130088,NC1=NN2CC(O)C2=N1,4.99052,1.14075,0.96996,1.3604,69.23,-0.2101,0.011,0.2211,1162.0019,0.114767,-450.103102,-450.095316,-450.094372,-450.135532,28.914,-1452.277336677,-1460.722352799,-1469.019276797,-1348.882051238 -gdb_130089,c1c2n(nc1N)CC=C2,5.09495,1.28984,1.03744,1.9745,80.33,-0.1905,-0.0212,0.1692,1103.6557,0.127975,-396.958762,-396.951675,-396.950731,-396.990062,28.039,-1646.982711724,-1656.756164399,-1665.646084402,-1536.75699082 -gdb_130090,C1C=Cc2n1nc(n2)N,5.20534,1.33463,1.07051,2.5763,74.97,-0.1999,-0.0333,0.1666,1062.0062,0.116705,-413.024796,-413.017961,-413.017017,-413.055887,26.796,-1539.815469686,-1548.857874376,-1557.154798374,-1435.835973368 -gdb_130091,C1Cn2c1c(c(n2)N)N,3.14337,1.50984,1.04886,2.8096,78.17,-0.1847,0.0316,0.2163,1115.5881,0.138939,-414.162461,-414.154248,-414.153304,-414.195208,30.953,-1625.858876257,-1635.813679033,-1645.296595041,-1509.547573071 -gdb_130092,c1c2n(nc1N)CCC2,4.63006,1.23175,0.9963,2.2837,80.25,-0.1899,0.0413,0.2312,1179.7931,0.152119,-398.166219,-398.158647,-398.157703,-398.198145,29.505,-1776.821226423,-1788.067442721,-1798.143354734,-1653.617364381 -gdb_130093,C1Cc2nc(nn2C1)N,4.71258,1.27336,1.02588,2.6049,75.34,-0.2014,0.0304,0.2319,1137.8882,0.140844,-414.233597,-414.226236,-414.225292,-414.265396,28.318,-1670.497356481,-1680.986796925,-1690.469712933,-1553.591174763 -gdb_130094,c1c(nn2c1NCC2)N,4.80277,1.25528,1.01512,3.0733,76.89,-0.1823,0.0515,0.2338,1141.482,0.140674,-414.204033,-414.196609,-414.195665,-414.235705,29.088,-1651.945680405,-1662.395587782,-1671.87850379,-1534.959805044 -gdb_130095,C1Cn2c(nc(n2)N)N1,4.89582,1.30177,1.04859,3.3099,71.84,-0.19,0.0438,0.2338,1097.9805,0.129442,-430.273894,-430.26669,-430.265746,-430.305396,27.893,-1547.17991531,-1556.878694414,-1565.768614417,-1436.464737386 -gdb_130096,c1c(nn2c1OCC2)N,4.8504,1.27167,1.02602,1.8584,72.57,-0.1921,0.0451,0.2372,1115.7012,0.127968,-434.078622,-434.071287,-434.070343,-434.110401,28.107,-1585.520087701,-1595.137290635,-1604.027210638,-1475.338919936 -gdb_130097,C1COc2n1nc(n2)N,4.93629,1.32123,1.06119,2.8796,67.55,-0.2016,0.036,0.2375,1072.2549,0.116795,-450.147131,-450.140025,-450.139081,-450.178745,26.833,-1479.905930438,-1488.77765268,-1497.074576678,-1375.998597655 -gdb_130098,c1nc2[nH]c(nn2n1)N,5.56024,1.3875,1.11287,5.7058,65.57,-0.2284,0.0134,0.2418,993.0271,0.093875,-445.117892,-445.111306,-445.110362,-445.148677,25.313,-1301.025704862,-1308.445998787,-1315.556930775,-1209.608938724 -gdb_130099,c1nc2n(n1)nc(o2)N,5.63999,1.4238,1.13787,4.6997,61.65,-0.2391,-0.0001,0.2389,962.6491,0.081257,-464.985007,-464.978695,-464.977751,-465.015636,24.043,-1229.910109892,-1236.613788539,-1243.131724522,-1145.133016483 -gdb_130100,c1[nH]c2nc(nn2n1)N,5.55865,1.39367,1.11543,3.9053,66.55,-0.2069,0.0029,0.2097,990.8889,0.093908,-445.119864,-445.113346,-445.112402,-445.150526,25.443,-1302.26315261,-1309.726117147,-1316.837049135,-1210.769202865 -gdb_130101,c1nn2c(o1)nc(n2)N,5.63821,1.40843,1.12797,1.4546,62.77,-0.2212,-0.0247,0.1965,968.0146,0.081169,-464.982659,-464.976374,-464.97543,-465.013247,24.123,-1228.43671876,-1235.15734015,-1241.675276133,-1143.633897482 -gdb_130102,c1([nH]c2nnnn2n1)N,5.70774,1.37939,1.11298,8.4964,62.08,-0.2548,-0.0106,0.2442,975.0992,0.080957,-461.129737,-461.123236,-461.122292,-461.160462,24.778,-1159.854377623,-1166.43882956,-1172.956765543,-1074.777334912 -gdb_130103,c1(nn2c(o1)nnn2)N,5.78523,1.41563,1.1381,7.6548,58.38,-0.2664,-0.0244,0.242,944.9714,0.068239,-480.994829,-480.988576,-480.987632,-481.025401,23.585,-1087.469331946,-1093.320853371,-1099.245793349,-1009.033844491 -gdb_130104,c1(nc2[nH]nnn2n1)N,5.71708,1.39199,1.12031,3.3193,63.9,-0.2296,-0.0329,0.1967,969.7368,0.08146,-461.136159,-461.1298,-461.128856,-461.166692,24.6,-1163.884240421,-1170.557798636,-1177.075734619,-1078.686715982 -gdb_130105,c1(nc2n(n1)nno2)N,5.65165,1.40946,1.12878,3.12,61.59,-0.245,-0.0675,0.1774,950.2693,0.067764,-480.987965,-480.981638,-480.980694,-481.018531,24.115,-1083.16211017,-1088.967195929,-1094.892135907,-1004.722857661 -gdb_130106,C(=O)n1c(nnc1N)N,2.47679,1.80898,1.05249,2.9878,66.34,-0.2149,-0.0486,0.1663,1045.4049,0.102707,-466.220605,-466.212643,-466.211699,-466.252856,29.733,-1377.40735536,-1384.852749645,-1392.556677638,-1280.277119777 -gdb_130107,c1cn2c(nnc2[nH]1)N,3.55955,1.73313,1.16932,5.3138,69.05,-0.1936,0.0121,0.2057,962.9644,0.104605,-429.06412,-429.057074,-429.05613,-429.095321,27.159,-1415.887462258,-1423.908282296,-1431.612210289,-1318.354365897 -gdb_130108,c1[nH]c2nnc(n2n1)N,3.55247,1.79511,1.19467,4.7095,65.19,-0.2048,-0.0095,0.1953,931.0369,0.093228,-445.101766,-445.095026,-445.094082,-445.132723,25.798,-1290.906494728,-1298.230152267,-1305.341084255,-1199.597660138 -gdb_130109,c1n[nH]c2n1c(nn2)N,3.63153,1.72869,1.17481,3.7004,65.07,-0.21,-0.0153,0.1947,942.2958,0.093026,-445.099691,-445.092832,-445.091888,-445.130828,25.866,-1289.604413553,-1296.853397521,-1303.964329509,-1198.408530583 -gdb_130110,c1(nnc2n1nn[nH]2)N,3.61543,1.78643,1.19788,2.1976,62.09,-0.2221,-0.0497,0.1724,913.3335,0.080568,-461.113512,-461.106869,-461.105925,-461.144428,25.048,-1149.673044098,-1156.168389757,-1162.68632574,-1064.715855606 -gdb_130111,c1coc2n1c(nn2)N,3.64425,1.73399,1.17848,5.9923,64.75,-0.2178,-0.0097,0.2081,943.2115,0.092396,-448.928413,-448.92185,-448.920906,-448.959264,25.335,-1343.00103689,-1350.436391031,-1357.547323019,-1251.985876512 -gdb_130112,c1nn2c(nnc2o1)N,3.63806,1.79166,1.2026,4.523,61.11,-0.2264,-0.0341,0.1923,912.6896,0.080672,-464.965375,-464.958956,-464.958011,-464.996171,24.294,-1217.590853204,-1224.227388388,-1230.744696862,-1132.918553798 -gdb_130113,c1noc2n1c(nn2)N,3.67935,1.72831,1.17939,5.8175,61.24,-0.2361,-0.0435,0.1926,926.428,0.080177,-464.947559,-464.941116,-464.940172,-464.978374,24.422,-1206.41115286,-1213.032627828,-1219.550563811,-1121.750776125 -gdb_130114,c1(nnc2n1nno2)N,3.64673,1.78806,1.20205,4.0888,58.62,-0.245,-0.0834,0.1616,898.2361,0.067279,-480.963539,-480.957105,-480.956161,-480.994355,24.087,-1067.834575336,-1073.572517632,-1079.49745761,-989.552200077 -gdb_130115,c1c(c(c(nn1)N)O)O,2.41728,1.87859,1.06077,4.4991,67.91,-0.2286,-0.0225,0.2061,1034.7394,0.102484,-470.028581,-470.020923,-470.019979,-470.060414,29.43,-1417.785676983,-1425.422461513,-1433.126389506,-1320.753332804 -gdb_130116,c1c([nH]nc1N)C2CC2,5.59286,0.92761,0.85024,2.3068,80.78,-0.195,0.0324,0.2275,1370.7993,0.150189,-398.138401,-398.130048,-398.129104,-398.17167,31.915,-1759.365181061,-1770.12131283,-1780.197224843,-1637.004063606 -gdb_130117,NC1=NNC(=C1)C1CN1,4.53587,0.99006,0.86442,2.0406,77.12,-0.2033,0.0209,0.2242,1320.6598,0.139065,-414.178529,-414.170342,-414.169398,-414.211982,30.809,-1635.941690869,-1645.912808879,-1655.395724887,-1520.073409037 -gdb_130118,NC1=NNC(=C1)C1CO1,5.81712,0.94827,0.86247,1.9046,73.34,-0.2023,0.017,0.2193,1306.5729,0.126448,-434.061237,-434.053296,-434.052352,-434.093971,29.824,-1574.610843736,-1583.847776216,-1592.737696219,-1465.028947066 -gdb_130119,c1c(n[nH]c1N2CC2)N,4.86782,1.02815,0.88916,2.1399,77.02,-0.1914,0.0418,0.2332,1288.1614,0.138325,-414.172977,-414.164737,-414.163793,-414.206211,31.017,-1632.457760901,-1642.395620934,-1651.878536942,-1516.452054598 -gdb_130120,NC1=CC(N)=NNC1=N,3.23369,1.39494,0.97618,1.8735,80.24,-0.1797,-0.0165,0.1632,1148.2816,0.127522,-430.273739,-430.265638,-430.264694,-430.305822,32.18,-1547.082651415,-1556.218554946,-1565.108474949,-1436.73205622 -gdb_130121,NC1=NC(N)=[NH+][N-]C1=N,3.2938,1.47336,1.01904,5.1929,77.72,-0.1636,-0.0263,0.1374,1094.1222,0.115868,-446.319693,-446.311856,-446.310912,-446.351655,30.779,-1427.315028657,-1435.727414311,-1444.024338309,-1323.26587884 -gdb_130122,NC1=NNC(=N)C(O)=C1,3.3221,1.39656,0.98438,2.2642,75.15,-0.195,-0.0285,0.1664,1122.385,0.115645,-450.154791,-450.147243,-450.146298,-450.186473,29.972,-1484.712649378,-1493.307012642,-1501.603309131,-1380.847987207 -gdb_130123,NC1=NNC(=N)C=C1O,3.18159,1.4157,0.98072,3.0248,75.2,-0.1859,-0.0324,0.1535,1125.85,0.114794,-450.141339,-450.133429,-450.132485,-450.17339,31.098,-1476.27139831,-1484.638603316,-1492.935527314,-1372.63828696 -gdb_130124,NC1=NNC(=N)N1C=O,2.3587,1.85123,1.04391,4.6834,67.63,-0.2122,-0.0297,0.1825,1052.2206,0.102479,-466.205179,-466.197225,-466.196281,-466.237684,29.518,-1367.727401526,-1375.177815883,-1382.881743876,-1270.756553229 -gdb_130125,NC1=N[N-]C(=[NH2+])N=C1N,3.22083,1.47181,1.01459,3.432,74.9,-0.2027,-0.0303,0.1724,1102.6696,0.115803,-446.345685,-446.337821,-446.336877,-446.377533,31.052,-1443.625242585,-1452.020685496,-1460.317609494,-1339.504556742 -gdb_130126,NC1=NNC(=N)NC1=O,3.26178,1.47104,1.01462,2.7585,70.19,-0.2087,-0.0446,0.1641,1079.727,0.103634,-466.229205,-466.221382,-466.220438,-466.261497,29.904,-1382.80393276,-1390.336550796,-1398.040478789,-1285.699425046 -gdb_130127,C1CC1c2[nH]nc(n2)N,4.21295,1.07394,0.91838,2.2197,76.17,-0.2044,0.0249,0.2293,1269.5717,0.139144,-414.211146,-414.203145,-414.202201,-414.244065,30.427,-1656.409151922,-1666.496986606,-1675.979902614,-1540.205780284 -gdb_130128,NC1=NNC(=N1)C1CN1,4.25711,1.0906,0.92627,0.8829,72.7,-0.2125,0.0106,0.2231,1233.6644,0.128112,-430.250966,-430.243152,-430.242208,-430.283701,29.333,-1532.792388958,-1542.108387572,-1550.998307575,-1422.850929631 -gdb_130129,NC1=NNC(=N1)C1CO1,5.74459,0.99284,0.89596,2.2819,68.52,-0.2128,0.0055,0.2183,1251.5774,0.115067,-450.129425,-450.121726,-450.120781,-450.161947,28.616,-1468.795256084,-1477.294865489,-1485.591161978,-1365.457701473 -gdb_130130,C1CN1c2[nH]nc(n2)N,4.36719,1.12348,0.96086,1.6609,72.3,-0.208,0.0239,0.232,1205.748,0.127301,-430.245532,-430.237657,-430.236712,-430.279498,29.393,-1529.382505052,-1538.660225617,-1547.549518111,-1420.213509304 -gdb_130131,NC1=NNC(=O)C(=N)N1,3.21582,1.46277,1.00731,4.7169,69.49,-0.2178,-0.0336,0.1842,1084.9728,0.104358,-466.226202,-466.218595,-466.217651,-466.258239,29.102,-1380.919523233,-1388.587683213,-1396.291611206,-1283.655000724 -gdb_130132,NC1=NNC(=O)C(=N)O1,3.15945,1.51263,1.02409,5.6189,65.79,-0.225,-0.0473,0.1777,1057.9822,0.090647,-486.087218,-486.079557,-486.078613,-486.119636,28.594,-1305.976750872,-1312.722472622,-1319.83340461,-1215.688873425 -gdb_130133,c1c(c(=O)[nH]nc1N)N,3.2527,1.40002,0.98033,3.5788,74.5,-0.1972,-0.026,0.1712,1125.9253,0.115688,-450.180258,-450.172394,-450.17145,-450.21217,30.863,-1500.693421081,-1509.089491501,-1517.386415499,-1396.97308598 -gdb_130134,c1(c(=O)[nH]nc(n1)N)N,3.25687,1.4794,1.01819,2.4002,69.8,-0.203,-0.0372,0.1658,1076.664,0.104079,-466.243622,-466.235857,-466.234913,-466.275544,29.956,-1391.850730013,-1399.419743571,-1407.123671564,-1294.514043969 -gdb_130135,c1c(c(n[nH]c1=O)N)O,3.21368,1.41306,0.98244,4.4218,69.27,-0.2071,-0.0416,0.1656,1102.3207,0.103027,-470.04972,-470.042116,-470.041172,-470.081527,29.66,-1431.050589734,-1438.72125975,-1446.425187743,-1334.001930321 -gdb_130136,C(=O)n1c(n[nH]c1=O)N,2.37844,1.85607,1.04595,5.4221,62.15,-0.2298,-0.04,0.1898,1033.0992,0.090255,-486.115637,-486.107635,-486.106691,-486.148379,28.659,-1323.809929143,-1330.341670324,-1337.452602312,-1233.725364612 -gdb_130137,c1(c(n[nH]c(=O)n1)N)N,3.22242,1.47645,1.01622,6.143,69.56,-0.2236,-0.0521,0.1715,1077.5758,0.104161,-466.234212,-466.226634,-466.22569,-466.266111,29.332,-1385.945870323,-1393.632228064,-1401.336156057,-1288.594751572 -gdb_130138,c1(c(nc(=O)[nH]n1)O)N,3.24428,1.48441,1.01947,4.8624,65.22,-0.2211,-0.0598,0.1614,1056.642,0.091563,-486.113917,-486.106525,-486.105581,-486.145726,28.333,-1322.730613663,-1329.645135334,-1336.756067322,-1232.060583235 -gdb_130139,NC1=NNC(=O)NC1=N,3.27355,1.46143,1.01114,2.0077,69.66,-0.2145,-0.0378,0.1766,1077.8779,0.104071,-466.236846,-466.229211,-466.228266,-466.268858,29.486,-1387.598729029,-1395.249318757,-1402.952619241,-1290.318518795 -gdb_130140,c1(c(=O)[nH]c(=O)[nH]n1)N,3.28659,1.46848,1.01563,2.5708,64.44,-0.225,-0.0522,0.1728,1057.6819,0.091937,-486.138849,-486.131381,-486.130436,-486.170727,28.428,-1338.375668051,-1345.242499038,-1352.352803517,-1247.748935744 -gdb_130141,C#Cc1c(c(n[nH]1)N)N,3.4179,1.28606,0.93761,1.1596,80.71,-0.1904,-0.0068,0.1836,1177.0157,0.113536,-412.973911,-412.964918,-412.963974,-413.007196,33.293,-1507.884674221,-1515.572914489,-1523.869838487,-1405.281932649 -gdb_130142,C(#N)c1c(c(n[nH]1)N)N,3.41872,1.29242,0.94094,3.297,74.34,-0.2095,-0.0285,0.181,1149.1454,0.103412,-429.078436,-429.069899,-429.068954,-429.11144,31.033,-1424.870881102,-1431.956085221,-1439.659385705,-1328.469183468 -gdb_130143,C(=O)c1c(c(n[nH]1)N)N,3.39497,1.24622,0.91474,3.3986,75.07,-0.2049,-0.0503,0.1547,1191.6212,0.114405,-450.15513,-450.146571,-450.145627,-450.18812,31.42,-1484.925374929,-1492.885326594,-1501.182250592,-1381.88149453 -gdb_130144,C#CCc1cc(n[nH]1)N,5.87468,0.9023,0.78741,2.0288,77.5,-0.1996,0.0335,0.233,1386.6409,0.125127,-396.917268,-396.908584,-396.90764,-396.951584,32.247,-1620.944853278,-1629.71617408,-1638.606094083,-1512.611699518 -gdb_130145,C#CCc1[nH]nc(n1)N,6.06079,0.93005,0.811,1.8862,72.78,-0.2112,0.0212,0.2324,1337.5156,0.113886,-412.987083,-412.978712,-412.977768,-413.02063,30.943,-1516.150222769,-1524.228773635,-1532.525697633,-1413.711888555 -gdb_130146,c1c([nH]nc1N)CC#N,5.91188,0.90187,0.79089,3.5787,72.63,-0.2115,0.0146,0.2261,1355.833,0.114773,-413.023588,-413.015263,-413.014319,-413.057674,30.229,-1539.057438814,-1547.164855094,-1555.461779092,-1436.957331951 -gdb_130147,C(C#N)c1[nH]nc(n1)N,6.11876,0.93178,0.81345,2.3419,67.98,-0.2235,0.0035,0.227,1306.4793,0.103461,-429.092649,-429.084618,-429.083674,-429.126142,28.95,-1433.789666519,-1441.192390192,-1448.896318185,-1337.694820786 -gdb_130148,c1c([nH]nc1N)CC=O,5.30029,0.84389,0.77926,2.2738,74.28,-0.2075,-0.0328,0.1747,1420.7611,0.12503,-434.095919,-434.087197,-434.086253,-434.130838,31.193,-1596.374110874,-1605.120958825,-1614.010878828,-1488.163321369 -gdb_130149,C(C=O)c1[nH]nc(n1)N,4.68972,0.87535,0.80391,2.4745,69.21,-0.218,-0.0351,0.1829,1378.9688,0.11371,-450.164655,-450.156202,-450.155258,-450.199491,29.947,-1490.902398154,-1498.928865773,-1507.225789771,-1389.016899369 -gdb_130150,c1c([nH]nc1N)CCO,5.27113,0.74558,0.69193,2.6726,75.72,-0.1983,0.0335,0.2318,1606.5269,0.149087,-435.282543,-435.273222,-435.272277,-435.317609,33.719,-1713.139730576,-1723.287806124,-1733.363090628,-1591.650223122 -gdb_130151,C(CO)c1[nH]nc(n1)N,4.72118,0.80297,0.71952,2.0004,71.4,-0.2109,0.0202,0.2311,1530.4877,0.138018,-451.352759,-451.343793,-451.342848,-451.387497,32.359,-1608.596731176,-1618.078392166,-1627.560680665,-1493.278774737 -gdb_130152,C(c1c(c(n[nH]1)N)N)O,3.12402,1.18786,0.90126,1.9046,73.05,-0.188,0.0231,0.2111,1258.2363,0.13757,-451.330657,-451.321101,-451.320157,-451.365699,34.29,-1594.727527258,-1603.838957938,-1613.321873946,-1479.600333555 -gdb_130153,C(c1c(c(n[nH]1)N)O)O,3.20597,1.1853,0.89919,1.0392,68.64,-0.2056,0.0193,0.2249,1242.2132,0.125412,-471.208149,-471.199008,-471.198064,-471.242437,32.923,-1530.123593181,-1538.606887352,-1547.496807355,-1421.260821825 -gdb_130154,C#Cc1c([nH]nc1N)N,2.05207,1.89379,0.98749,2.9063,78.24,-0.1974,0.0227,0.2201,1125.2968,0.113558,-412.98127,-412.972377,-412.971433,-413.014258,33.597,-1512.502512952,-1520.25350412,-1528.550428118,-1409.713401207 -gdb_130155,C(#N)c1c([nH]nc1N)N,2.04856,1.91722,0.99261,4.6414,72.07,-0.2134,0.0051,0.2185,1099.1754,0.103545,-429.089451,-429.081031,-429.080087,-429.122194,31.272,-1431.782892737,-1438.941515409,-1446.645443402,-1335.217415254 -gdb_130156,C(c1c([nH]nc1N)N)O,2.23772,1.60086,0.97125,2.7627,72.1,-0.1908,0.0426,0.2334,1171.9785,0.138128,-451.336447,-451.327306,-451.326362,-451.369944,34.159,-1598.3608043681,-1607.732651283,-1617.215567291,-1482.26410926 -gdb_130157,C(=N)Nc1[nH]nc(n1)N,5.68912,1.01156,0.85962,3.6858,72.23,-0.1987,-0.0051,0.1936,1270.4249,0.11657,-446.346314,-446.338435,-446.337491,-446.3787,29.672,-1444.019945746,-1452.405976022,-1460.70290002,-1340.236859745 -gdb_130158,c1c(n[nH]c1NC=O)N,3.94312,1.05949,0.83605,3.5167,72.2,-0.2001,-0.0055,0.1946,1287.1607,0.114415,-450.165571,-450.157036,-450.156092,-450.199143,30.88,-1491.477196398,-1499.452208279,-1507.749132277,-1388.798526237 -gdb_130159,C(=O)Nc1[nH]nc(n1)N,5.76457,1.01153,0.86126,2.9785,67.47,-0.2099,-0.0217,0.1882,1245.3407,0.10413,-466.245221,-466.237507,-466.236563,-466.27756,28.593,-1392.854116904,-1400.455133421,-1408.159061414,-1295.779102113 -gdb_130160,C#Cc1c(n[nH]c1O)N,2.07565,1.88778,0.98965,1.6839,73.58,-0.2052,0.0205,0.2258,1104.5665,0.101299,-432.859407,-432.850876,-432.849932,-432.892139,32.229,-1448.30332218,-1455.392918862,-1463.096846855,-1352.091132264 -gdb_130161,C(c1c(n[nH]c1O)N)O,2.38899,1.57022,0.97262,2.3833,67.47,-0.1991,0.0443,0.2434,1147.5974,0.126217,-471.217492,-471.208892,-471.207948,-471.250524,32.27,-1535.986409768,-1544.809186308,-1553.699106311,-1426.335487108 -gdb_130162,NC1=NNC(O)=CC1=N,3.2919,1.39145,0.97937,3.5796,75.71,-0.1907,-0.0102,0.1805,1123.0132,0.114445,-450.142746,-450.134624,-450.133679,-450.174917,31.558,-1477.154303473,-1485.388476571,-1493.68477306,-1373.596493203 -gdb_130163,c1c(=O)c(n[nH]c1O)N,3.31227,1.3983,0.98379,5.1072,69.75,-0.2065,-0.0189,0.1876,1101.306,0.101908,-470.04176,-470.033555,-470.032611,-470.074311,30.79,-1426.055618094,-1433.349155201,-1441.053083194,-1329.473825377 -gdb_130164,NC1=NNC(O)=NC1=N,3.31648,1.46886,1.01851,2.0604,69.86,-0.2077,-0.0168,0.1909,1073.0877,0.103822,-466.220886,-466.213216,-466.212272,-466.252802,29.719,-1377.583685389,-1385.212312302,-1392.916240295,-1280.243234291 -gdb_130165,NC1=NNC(OC=N)=C1,5.38644,0.87854,0.76524,1.9295,72.13,-0.2087,-0.0009,0.2077,1408.0813,0.114032,-450.13415,-450.125763,-450.124819,-450.167704,30.478,-1471.760236109,-1479.828119322,-1488.12504332,-1369.070270786 -gdb_130166,NC1=NNC(OC=N)=N1,5.08847,0.94756,0.79952,1.6686,67.76,-0.2162,-0.0049,0.2112,1335.8629,0.102953,-466.20813,-466.200014,-466.199069,-466.241437,29.141,-1369.579180585,-1376.927938484,-1384.631238968,-1273.111594506 -gdb_130167,c1c(n[nH]c1OC=O)N,5.4799,0.86722,0.76476,2.2131,66.85,-0.216,-0.019,0.1969,1384.4228,0.101692,-470.035768,-470.027562,-470.026617,-470.06914,29.503,-1422.295584166,-1429.588493764,-1437.291794248,-1326.228976338 -gdb_130168,C(=O)Oc1[nH]nc(n1)N,5.11214,0.93957,0.79478,2.3303,62.83,-0.2239,-0.0259,0.198,1314.4541,0.090478,-486.108137,-486.100151,-486.099206,-486.141489,28.252,-1319.103611643,-1325.645392968,-1332.755697447,-1229.401827602 -gdb_130169,C1C=Cc2c1[nH]nc2N,3.38917,1.57396,1.08366,1.9043,78.28,-0.1896,0.0028,0.1925,1059.8174,0.128055,-396.952259,-396.945026,-396.944082,-396.983537,28.825,-1642.902020697,-1652.583857058,-1661.473777061,-1532.662494595 -gdb_130170,c1c[nH]c2c1c(n[nH]2)N,3.50339,1.61209,1.1065,3.118,73.73,-0.1827,0.0375,0.2202,1020.3128,0.116803,-413.011174,-413.003887,-413.002942,-413.042392,28.895,-1531.267542088,-1540.02631271,-1548.322609199,-1427.367739413 -gdb_130171,c1coc2c1c(n[nH]2)N,3.59955,1.61241,1.11536,1.4518,69.25,-0.1966,0.0206,0.2171,999.2945,0.104177,-432.879831,-432.872649,-432.871704,-432.911351,27.471,-1461.119565996,-1469.055672319,-1476.758972803,-1364.146835172 -gdb_130172,c1c2c(n[nH]c2[nH]n1)N,3.58813,1.60533,1.11117,2.0086,69.3,-0.2004,0.0149,0.2153,998.465,0.105489,-429.05022,-429.043103,-429.042159,-429.081396,27.562,-1407.165087158,-1415.141354057,-1422.84528205,-1309.616303072 -gdb_130173,c1c2c(n[nH]c2on1)N,3.64438,1.60498,1.11586,2.4731,65.68,-0.2184,-0.0102,0.2083,981.4421,0.092467,-448.904052,-448.897216,-448.896272,-448.93509,26.318,-1327.714290141,-1334.978334325,-1342.089266313,-1236.816473946 -gdb_130174,C1C=Cc2c1c(n[nH]2)N,3.38419,1.58174,1.08684,1.9375,78.82,-0.1954,-0.0116,0.1838,1054.7181,0.128082,-396.953951,-396.946732,-396.945787,-396.98521,28.761,-1643.963765925,-1653.654387412,-1662.543679906,-1533.712317152 -gdb_130175,C1Cc2c([nH]nc2N)C1,3.15675,1.50213,1.04276,2.1127,78.87,-0.1953,0.039,0.2344,1128.8643,0.152137,-398.159674,-398.15193,-398.150986,-398.191661,30.252,-1772.714180018,-1783.852464768,-1793.928376781,-1649.548596025 -gdb_130176,C1CNc2c1c(n[nH]2)N,3.26007,1.52001,1.05688,2.3357,75.45,-0.1829,0.0558,0.2386,1096.252,0.140605,-414.196943,-414.189177,-414.188232,-414.228952,29.957,-1647.496641595,-1657.731940894,-1667.214229393,-1530.722236767 -gdb_130177,C1COc2c1c(n[nH]2)N,3.32513,1.52906,1.06401,2.3287,71.03,-0.1938,0.0566,0.2505,1073.9593,0.127905,-434.073762,-434.066068,-434.065124,-434.10601,29.009,-1582.470393961,-1591.862321164,-1600.752241167,-1472.583527917 -gdb_130178,C1c2c([nH]nc2N)CO1,3.30453,1.50247,1.04809,1.2374,71.62,-0.2068,0.0295,0.2363,1082.0344,0.127752,-434.069543,-434.061848,-434.060904,-434.101874,28.769,-1579.82293349,-1589.214233184,-1598.104153187,-1469.988150693 -gdb_130179,c1[nH]c2c(n1)c(n[nH]2)N,3.49734,1.6752,1.13477,3.9693,69.76,-0.1952,0.0223,0.2175,983.9534,0.105436,-429.06639,-429.059362,-429.058418,-429.097441,27.552,-1417.311907688,-1425.344022888,-1433.047950881,-1319.684684977 -gdb_130180,c1nc2c(n[nH]c2o1)N,3.58873,1.6711,1.14165,1.6385,65.42,-0.2084,0.0008,0.2092,964.7717,0.092658,-448.934783,-448.927804,-448.926859,-448.966134,26.334,-1346.99826922,-1354.172579617,-1361.282884096,-1256.296863342 -gdb_130181,c12c(n[nH]c1[nH]nn2)N,3.55927,1.67032,1.13844,3.6384,66.15,-0.212,-0.0113,0.2007,964.3349,0.092941,-445.082371,-445.075345,-445.074401,-445.113525,26.882,-1278.735957673,-1285.880147638,-1292.991079626,-1187.550742356 -gdb_130182,NC1=NNC2=C1N=NO2,2.07743,2.01225,1.024,3.7009,70.53,-0.2128,-0.0834,0.1295,1039.2254,0.078388,-464.985937,-464.978035,-464.977091,-465.018602,28.298,-1230.493693262,-1236.199632599,-1242.717568582,-1146.994208177 -gdb_130183,c1c[nH]c2c1[nH]nc2N,3.4479,1.63834,1.11332,2.2248,74.36,-0.185,0.0207,0.2056,1016.3608,0.116778,-413.013465,-413.005933,-413.004989,-413.045142,28.91,-1532.705165207,-1541.310196124,-1549.607120122,-1429.093389163 -gdb_130184,c1[nH]c2c(n[nH]c2n1)N,3.57856,1.64466,1.12946,3.1226,69.86,-0.1997,0.0066,0.2063,987.8784,0.10572,-429.071511,-429.064426,-429.063482,-429.102707,27.287,-1420.525381277,-1428.521728464,-1436.225656457,-1322.989147371 -gdb_130185,C1CNc2c1[nH]nc2N,3.17765,1.55309,1.06623,2.2144,75.48,-0.1842,0.0362,0.2204,1091.2957,0.140717,-414.192509,-414.184853,-414.183909,-414.224392,29.742,-1644.714266689,-1655.018591978,-1664.501507986,-1527.860795727 -gdb_130186,c1c2c(c(n[nH]2)N)[nH]n1,3.52938,1.63227,1.1186,1.3123,69.98,-0.1991,-0.004,0.1951,994.2195,0.105385,-429.049172,-429.04184,-429.040895,-429.08085,27.548,-1406.507457726,-1414.34881019,-1422.052110674,-1309.273683158 -gdb_130187,c1coc2c1[nH]nc2N,3.44894,1.67788,1.13058,1.9123,70.22,-0.1982,0.0018,0.2,990.0481,0.104543,-432.879425,-432.87236,-432.871415,-432.910694,27.241,-1460.864797342,-1468.874322218,-1476.577622702,-1363.734561759 -gdb_130188,c1nc2c(o1)c(n[nH]2)N,3.57797,1.68018,1.1452,1.3202,65.86,-0.2113,-0.0155,0.1957,963.1908,0.093247,-448.936999,-448.930233,-448.929289,-448.968004,25.861,-1348.388829164,-1355.696798978,-1362.807730966,-1257.470305172 -gdb_130189,C1COc2c1[nH]nc2N,3.20633,1.58308,1.07853,2.6739,71.87,-0.1865,0.0313,0.2177,1066.4717,0.12771,-434.066351,-434.058643,-434.057699,-434.098439,29.145,-1577.819924762,-1587.203066839,-1596.092986842,-1467.832657278 -gdb_130190,C1Oc2c(n[nH]c2O1)N,3.3915,1.60335,1.10237,1.3867,64.12,-0.1923,0.0396,0.2319,1011.9782,0.103482,-469.975792,-469.968362,-469.967418,-470.007532,27.849,-1384.660104382,-1392.439960964,-1400.143888957,-1287.569401866 -gdb_130191,c1c2c(c(n[nH]2)N)on1,3.51296,1.66754,1.13246,2.6715,66.55,-0.2138,-0.0303,0.1836,971.2575,0.092379,-448.89842,-448.891427,-448.890483,-448.92977,26.331,-1324.180159453,-1331.345684724,-1338.456616712,-1233.478126066 -gdb_130192,c12c(n[nH]c1nno2)N,3.61502,1.67144,1.14465,3.0534,63.56,-0.226,-0.06,0.166,947.0194,0.079604,-464.937695,-464.930728,-464.929784,-464.968956,26.037,-1200.221404084,-1206.514064336,-1213.032000319,-1115.840896363 -gdb_130193,c1cn2c(n[nH]c2n1)N,3.53324,1.76057,1.17767,3.3149,69.18,-0.1976,0.0164,0.214,955.9034,0.104945,-429.073346,-429.0663,-429.065356,-429.104604,27.038,-1421.676860292,-1429.69768033,-1437.401608323,-1324.179531944 -gdb_130194,c1nc2[nH]nc(n2n1)N,3.52426,1.83247,1.207,2.5325,64.8,-0.2189,0.0054,0.2242,921.8302,0.093569,-445.119113,-445.112201,-445.111257,-445.150421,25.777,-1301.791893351,-1309.007619342,-1316.11855133,-1210.70331442 -gdb_130195,c1nnc2n1c(n[nH]2)N,3.58782,1.75246,1.18004,5.3948,64.97,-0.2164,-0.006,0.2105,937.2585,0.092926,-445.102308,-445.095481,-445.094537,-445.133363,26.012,-1291.246604606,-1298.515668862,-1305.62660085,-1199.999265898 -gdb_130196,c1(n[nH]c2n1nnn2)N,3.58043,1.81557,1.20606,5.2135,61.35,-0.2357,-0.0267,0.209,906.6166,0.080523,-461.127811,-461.120965,-461.120021,-461.159053,25.295,-1158.645795289,-1165.013756621,-1171.531692604,-1073.893174731 -gdb_130197,NC1=NNC=C(O)C1=N,2.44988,1.83911,1.05123,4.3362,76.38,-0.1755,-0.0127,0.1628,1056.6447,0.114749,-450.137448,-450.129328,-450.128384,-450.169571,31.56,-1473.829760791,-1482.065188907,-1490.362112905,-1370.241830089 -gdb_130198,c1c(c(=O)c(n[nH]1)N)O,2.46314,1.84498,1.05551,5.1639,71.18,-0.1918,-0.0271,0.1647,1038.9682,0.102588,-470.032142,-470.024293,-470.023349,-470.064062,30.371,-1420.020236532,-1427.537166843,-1435.241094836,-1323.042485636 -gdb_130199,c1c(c(n[nH]1)N)C2CC2,2.98678,1.33727,0.97802,1.7851,78.29,-0.1962,0.0365,0.2326,1199.476,0.150312,-398.136525,-398.128213,-398.127268,-398.169775,31.777,-1758.187974177,-1768.969833815,-1779.045118319,-1635.814934051 -gdb_130200,NC1=NNC=C1C1CN1,3.01076,1.35569,0.98598,1.8032,74.59,-0.204,0.0265,0.2305,1166.3001,0.139131,-414.175478,-414.167273,-414.166329,-414.20905,30.776,-1634.02716091,-1643.986983758,-1653.469899766,-1518.233552649 -gdb_130201,NC1=NNC=C1C1CO1,3.11079,1.28971,0.96932,0.2134,71.85,-0.2052,0.0251,0.2303,1174.335,0.126257,-434.058051,-434.04998,-434.049036,-434.091207,29.973,-1572.611600062,-1581.766956372,-1590.656876375,-1463.29451219 -gdb_130202,C#CCc1c[nH]nc1N,3.16799,1.24776,0.98243,1.7984,76.35,-0.2001,0.0296,0.2297,1178.3067,0.12537,-396.915868,-396.907317,-396.906373,-396.949146,32.239,-1620.066340678,-1628.921120177,-1637.81104018,-1511.081832576 -gdb_130203,c1c(c(n[nH]1)N)CC#N,3.19877,1.25936,0.98565,4.0158,71.38,-0.2139,0.0141,0.2281,1148.6395,0.11511,-413.024409,-413.016222,-413.015278,-413.057663,30.082,-1539.572623703,-1547.766636225,-1556.063560223,-1436.950429352 -gdb_130204,c1c(c(n[nH]1)N)CC=O,3.28001,1.24017,0.95249,3.5514,72.52,-0.2007,-0.0248,0.176,1178.2717,0.125048,-434.094795,-434.086113,-434.085169,-434.129028,31.414,-1595.668790758,-1604.440739069,-1613.330659072,-1487.027530079 -gdb_130205,c1c(c(n[nH]1)N)CCO,3.18921,1.21015,0.91012,2.1798,74.73,-0.1844,0.0411,0.2256,1248.1493,0.149646,-435.281658,-435.272731,-435.271787,-435.315739,33.42,-1712.584385111,-1722.979699205,-1733.055611218,-1590.476781292 -gdb_130206,c1c(c(n[nH]1)N)N2CC2,3.02359,1.44424,1.02931,1.7786,75.63,-0.1865,0.0374,0.2239,1131.6878,0.138365,-414.16841,-414.160191,-414.159247,-414.201443,31.029,-1629.591927298,-1639.54296502,-1649.025881028,-1513.460091686 -gdb_130207,c1c(c(n[nH]1)N)NC=N,3.14917,1.27695,0.9119,1.4696,75.58,-0.1909,0.0245,0.2154,1213.5349,0.127552,-430.265002,-430.256598,-430.255654,-430.298152,31.232,-1541.600105282,-1550.545873586,-1559.435793589,-1431.91906219 -gdb_130208,c1c(c(n[nH]1)N)NC=O,3.16995,1.27845,0.91471,2.1855,70.76,-0.2079,0.0092,0.2171,1187.6126,0.115271,-450.167352,-450.159163,-450.158219,-450.200439,29.977,-1492.594789927,-1500.786919922,-1509.08384392,-1389.611777901 -gdb_130209,NC1=NNC=C1OC=N,3.41331,1.16558,0.9112,2.5465,70.05,-0.2132,0.0123,0.2255,1219.4384,0.114156,-450.130145,-450.121735,-450.120791,-450.164178,30.344,-1469.247062564,-1477.30051307,-1485.597437068,-1366.857674052 -gdb_130210,c1c(c(n[nH]1)N)OC=O,3.38411,1.15039,0.89915,3.4972,65.35,-0.2188,-0.0027,0.2161,1207.4155,0.101852,-470.03325,-470.025018,-470.024073,-470.067145,29.381,-1420.715516504,-1427.992110868,-1435.695411352,-1324.977095883 -gdb_130211,NC1=NNN=C(N)C1=N,2.52302,1.84862,1.07056,1.4444,77.53,-0.1827,-0.0313,0.1515,1046.0456,0.115998,-446.300727,-446.292836,-446.291891,-446.332632,31.056,-1415.413692963,-1423.792193131,-1432.08848962,-1311.328775133 -gdb_130212,c1(=O)c(n[nH]nc1N)N,2.52649,1.8835,1.08075,2.4451,72.54,-0.1921,-0.0442,0.1479,1021.9807,0.10374,-466.202156,-466.194419,-466.193475,-466.2339,30.227,-1365.830441819,-1373.417025629,-1381.120953622,-1268.382059173 -gdb_130213,C1CC1c2c(n[nH]n2)N,3.09036,1.31212,0.99171,1.3801,75.44,-0.2087,0.008,0.2167,1184.3058,0.138719,-414.181118,-414.172907,-414.171963,-414.214809,30.601,-1637.56631167,-1647.522369464,-1657.005285472,-1521.84737698 -gdb_130214,NC1=NNN=C1C1CN1,3.14857,1.32125,0.99676,2.4918,71.92,-0.2143,-0.0027,0.2116,1154.6966,0.127749,-430.221281,-430.213298,-430.212354,-430.254382,29.507,-1514.164784293,-1523.374733886,-1532.264653889,-1404.45299326 -gdb_130215,NC1=NNN=C1C1CO1,3.24332,1.42996,1.05895,1.8175,67.79,-0.209,0.0003,0.2092,1076.3539,0.114867,-450.102714,-450.09498,-450.094036,-450.135388,28.843,-1452.033863185,-1460.511509775,-1468.808433773,-1348.791689942 -gdb_130216,C#CCc1c(n[nH]n1)N,3.20607,1.28934,0.99446,0.9763,72.35,-0.2143,0.0041,0.2184,1144.7765,0.113822,-412.959879,-412.951532,-412.950588,-412.992999,31.038,-1499.079467933,-1507.173079015,-1515.470003013,-1396.373187376 -gdb_130217,C(C#N)c1c(n[nH]n1)N,3.24747,1.30666,0.99803,2.4241,67.42,-0.2278,-0.0112,0.2166,1113.5415,0.10353,-429.067488,-429.059514,-429.05857,-429.100506,28.904,-1418.00091257,-1425.439404256,-1433.143332249,-1321.608000062 -gdb_130218,C(C=O)c1c(n[nH]n1)N,3.06231,1.36879,1.03269,1.1868,68.81,-0.2141,-0.042,0.1721,1102.9188,0.114135,-450.140798,-450.132584,-450.13164,-450.174004,29.661,-1475.931915941,-1484.108358211,-1492.405282209,-1373.023577486 -gdb_130219,C(CO)c1c(n[nH]n1)N,3.17247,1.25241,0.93102,1.9648,70.83,-0.1988,0.0153,0.2141,1209.4946,0.138205,-451.327292,-451.318612,-451.317668,-451.361185,32.141,-1592.615959473,-1602.277088037,-1611.760004045,-1476.767757929 -gdb_130220,C1CN1c2c(n[nH]n2)N,3.06756,1.45873,1.04957,0.7079,72.2,-0.2001,0.0116,0.2117,1106.0495,0.126955,-430.215632,-430.207598,-430.206653,-430.248573,29.786,-1510.619985952,-1519.797932586,-1528.68722508,-1400.807793479 -gdb_130221,C(=N)Nc1c(n[nH]n1)N,3.22742,1.40886,1.01641,2.3524,71.84,-0.1937,-0.0007,0.1929,1103.3709,0.11634,-446.313484,-446.305578,-446.304634,-446.345941,29.735,-1423.418825276,-1431.787912809,-1440.084836807,-1319.680292414 -gdb_130222,C(=O)Nc1c(n[nH]n1)N,3.28052,1.41786,1.01907,2.2592,67.16,-0.2063,-0.0127,0.1937,1078.168,0.10408,-466.215015,-466.207312,-466.206368,-466.247401,28.584,-1373.89958005,-1381.507499166,-1389.211427159,-1276.854058182 -gdb_130223,NC1=NNN=C1OC=N,3.51433,1.15365,0.87602,1.8394,67.84,-0.2156,-0.0089,0.2067,1232.6289,0.102408,-466.176523,-466.168136,-466.167192,-466.210284,29.525,-1349.745503622,-1356.924206582,-1364.628134575,-1253.562806629 -gdb_130224,C(=O)Oc1c(n[nH]n1)N,3.48229,1.15078,0.88168,3.2101,62.49,-0.2273,-0.0167,0.2106,1203.9669,0.090214,-486.078034,-486.069946,-486.069002,-486.11138,28.406,-1300.213708216,-1306.691483623,-1313.802415611,-1210.508159121 -gdb_130225,c1c(onc1N)C2CC2,5.72229,0.95461,0.8754,3.0111,77.89,-0.2221,0.0079,0.23,1327.2978,0.137445,-417.996354,-417.988368,-417.987424,-418.029255,30.502,-1682.500348633,-1692.598223461,-1702.081139469,-1566.645871999 -gdb_130226,NC1=NOC(=C1)C1CN1,5.86471,0.96179,0.87921,2.6753,74.36,-0.2278,-0.0055,0.2223,1294.9072,0.126372,-434.035133,-434.027327,-434.026382,-434.067831,29.462,-1558.2303488,-1567.551994995,-1576.441287489,-1448.625861806 -gdb_130227,NC1=NOC(=C1)C1CO1,5.98616,0.95324,0.86986,3.2406,70.33,-0.2333,-0.0137,0.2196,1287.3306,0.113317,-453.912377,-453.904622,-453.903677,-453.945223,28.76,-1493.470792491,-1501.935888901,-1510.23218539,-1390.696740962 -gdb_130228,c1c(noc1N2CC2)N,5.1669,1.03461,0.89897,3.1074,74.35,-0.2128,0.0188,0.2316,1264.0875,0.125595,-434.030065,-434.02219,-434.021245,-434.062987,29.613,-1555.050133188,-1564.328481262,-1573.217773756,-1445.58620821 -gdb_130229,NC1=NOC(=N)C(=N)N1,3.15887,1.4901,1.01563,3.7477,70.21,-0.2346,-0.043,0.1915,1083.6142,0.102796,-466.172617,-466.164848,-466.163903,-466.205119,29.391,-1347.294453468,-1354.86095699,-1362.564257474,-1250.321722644 -gdb_130230,NC1=NOC(=N)C(=N)O1,3.11488,1.54529,1.03699,4.7334,66.38,-0.2433,-0.0557,0.1876,1053.5047,0.089198,-486.033837,-486.026058,-486.025114,-486.066979,28.612,-1272.479692943,-1279.151368631,-1286.262300619,-1182.646132012 -gdb_130231,NC1=NOC(=N)C(=O)N1,3.11382,1.49818,1.01515,5.3349,65.87,-0.2421,-0.0558,0.1863,1068.181,0.090089,-486.06375,-486.056067,-486.055123,-486.096343,28.588,-1291.25036966,-1297.982286212,-1305.0932182,-1201.072306288 -gdb_130232,NC1=NOC(=N)C(=O)O1,3.14404,1.54784,1.03911,4.2504,61.65,-0.2506,-0.0736,0.177,1035.3978,0.07696,-505.93341,-505.925753,-505.924809,-505.966377,27.785,-1221.731785095,-1227.591464137,-1234.10940012,-1138.525974222 -gdb_130233,NC1=CC(N)=NOC1=N,3.19782,1.42377,0.98678,4.0596,76.31,-0.2053,-0.0368,0.1685,1125.3457,0.113936,-450.123867,-450.115767,-450.114823,-450.156156,31.433,-1465.307561062,-1473.555539358,-1481.852463356,-1361.823796854 -gdb_130234,NC1=NOC(=N)C(N)=N1,3.198,1.50515,1.02456,3.0109,71.08,-0.2154,-0.0493,0.1661,1076.6989,0.102532,-466.189026,-466.18112,-466.180176,-466.221258,30.303,-1357.591248649,-1365.071783438,-1372.775711431,-1260.449090395 -gdb_130235,NC1=NOC(=N)C(O)=C1,3.2694,1.42603,0.99414,2.5385,71.26,-0.2224,-0.0508,0.1716,1100.5539,0.102133,-470.002859,-469.995352,-469.994408,-470.034672,29.209,-1401.644890485,-1409.376428874,-1417.080356867,-1304.599996126 -gdb_130236,NC1=NOC(=N)C(O)=N1,3.12595,1.52085,1.02432,3.618,66.94,-0.226,-0.066,0.1601,1060.6992,0.090233,-486.055256,-486.047716,-486.046772,-486.08744,28.577,-1285.920308214,-1292.741958553,-1299.852890541,-1195.485593661 -gdb_130237,NC1=NOC(=N)C=C1O,3.18563,1.43592,0.99075,4.8011,71.18,-0.2132,-0.0506,0.1626,1102.2746,0.101383,-469.991518,-469.983713,-469.982769,-470.023662,30.181,-1394.528310916,-1402.072851623,-1409.776779616,-1297.691122036 -gdb_130238,NC1=NOC(=N)N1C=O,2.3646,1.86969,1.04753,4.7952,63.75,-0.2404,-0.0427,0.1978,1034.6875,0.089532,-486.065315,-486.057561,-486.056616,-486.097788,28.33,-1292.232421245,-1298.919784658,-1306.030089137,-1201.979056793 -gdb_130239,NC1=NOC(=N)N=C1N,3.17839,1.49936,1.0273,6.2283,71.44,-0.2264,-0.0622,0.1642,1077.0857,0.102596,-466.174587,-466.166867,-466.165923,-466.206805,29.773,-1348.530646198,-1356.127897661,-1363.831825654,-1251.379702818 -gdb_130240,NC1=NOC(=N)N=C1O,3.21247,1.5058,1.02679,4.9209,66.83,-0.2291,-0.0693,0.1598,1057.7908,0.089895,-486.053908,-486.046312,-486.045368,-486.086269,28.815,-1285.074426082,-1291.860935917,-1298.971867905,-1194.750780622 -gdb_130241,NC1=NOC(=N)NC1=N,3.2605,1.48133,1.01944,2.5041,70.93,-0.2291,-0.0469,0.1822,1078.3505,0.102472,-466.178933,-466.171114,-466.17017,-466.211365,29.833,-1351.257800312,-1358.792928384,-1366.496856377,-1254.241143858 -gdb_130242,NC1=NOC(=N)NC1=O,3.26962,1.48989,1.02417,2.1096,65.67,-0.2383,-0.0609,0.1773,1057.8027,0.090253,-486.079788,-486.072106,-486.071162,-486.112098,28.864,-1301.314359002,-1308.046903063,-1315.157835051,-1210.958710583 -gdb_130243,NC1=NOC(=N)OC1=O,3.28922,1.5298,1.04952,3.7091,61.89,-0.2527,-0.0802,0.1725,1027.5022,0.076928,-505.940767,-505.933112,-505.932168,-505.973628,27.968,-1226.348368808,-1232.209302868,-1238.727238851,-1143.076041981 -gdb_130244,C1CC1c2nc(no2)N,5.68782,0.99615,0.90884,1.8618,72.97,-0.2312,-0.0047,0.2265,1273.4874,0.126106,-434.067392,-434.059612,-434.058668,-434.100099,29.358,-1578.473161631,-1587.81112306,-1596.701043063,-1468.874322218 -gdb_130245,NC1=NOC(=N1)C1CN1,5.82925,1.00368,0.91275,1.27,69.56,-0.2376,-0.0185,0.2191,1241.8893,0.114916,-450.104818,-450.097201,-450.096257,-450.137368,28.364,-1453.354142121,-1461.905207264,-1470.202131262,-1350.034157762 -gdb_130246,NC1=NOC(=N1)C1CO1,5.96811,0.99484,0.90441,2.0435,65.51,-0.2421,-0.0266,0.2154,1233.219,0.101866,-469.981486,-469.97392,-469.972975,-470.01417,27.663,-1388.233140628,-1395.927655986,-1403.63095647,-1291.734806608 -gdb_130247,C1CN1c2nc(no2)N,4.96901,1.1004,0.93928,2.2258,69.51,-0.225,0.0078,0.2328,1205.1134,0.114422,-450.10257,-450.094914,-450.09397,-450.135262,28.364,-1451.943501889,-1460.470094181,-1468.767018179,-1348.712623808 -gdb_130248,NC1=NOC(=O)C(=N)N1,3.20152,1.48731,1.01798,5.3631,65.12,-0.2481,-0.0579,0.1902,1063.9849,0.090618,-486.071311,-486.063728,-486.062784,-486.103533,28.427,-1295.994965209,-1302.789632661,-1309.900564649,-1205.584095998 -gdb_130249,NC1=NOC(=O)C(=N)O1,3.15427,1.54037,1.03842,6.3782,61.09,-0.2582,-0.0706,0.1876,1034.9099,0.077113,-505.932637,-505.925046,-505.924101,-505.965325,27.698,-1221.246720638,-1227.147815274,-1233.665123748,-1137.865834754 -gdb_130250,c1(=O)c(=O)onc([nH]1)N,3.14599,1.4955,1.01585,6.8389,60.57,-0.2591,-0.0705,0.1885,1049.9744,0.077947,-505.9619,-505.954401,-505.953457,-505.994164,27.669,-1239.6095165051,-1245.568341969,-1252.086277952,-1155.962566805 -gdb_130251,c1(=O)c(=O)onc(o1)N,3.16885,1.54542,1.0408,5.555,56.37,-0.2669,-0.0892,0.1777,1017.0788,0.064803,-525.830197,-525.822714,-525.821769,-525.862727,26.935,-1169.235637173,-1174.315950037,-1180.2402625061,-1092.493169 -gdb_130252,c1c(c(=O)onc1N)N,3.24,1.42382,0.99072,5.9129,70.68,-0.2215,-0.0491,0.1724,1104.4477,0.101753,-470.024034,-470.016095,-470.015151,-470.056172,30.453,-1414.93239356,-1422.392848061,-1430.096776054,-1318.091439626 -gdb_130253,c1(c(=O)onc(n1)N)N,3.23585,1.50459,1.02807,4.7246,65.64,-0.2302,-0.0629,0.1674,1056.4458,0.09035,-486.087227,-486.07949,-486.078546,-486.119272,29.356,-1305.982398453,-1312.680429519,-1319.791361507,-1215.460460149 -gdb_130254,c1c(c(=O)onc1N)O,3.29419,1.42865,0.99765,4.5154,65.6,-0.2402,-0.0652,0.175,1080.3776,0.090026,-489.901101,-489.893754,-489.89281,-489.932794,28.213,-1350.061768158,-1357.005155243,-1364.116087231,-1259.679136852 -gdb_130255,c1(c(=O)onc(n1)N)O,3.15694,1.51974,1.027,5.5366,61.31,-0.2427,-0.08,0.1628,1041.3815,0.078066,-505.953724,-505.946361,-505.945417,-505.985651,27.652,-1234.4790029211,-1240.523169609,-1247.041105592,-1150.620582688 -gdb_130256,C(=O)n1c(noc1=O)N,2.39725,1.8687,1.05308,6.3542,58.35,-0.2636,-0.0556,0.208,1014.6639,0.077524,-505.970881,-505.963276,-505.962332,-506.003275,27.229,-1245.245174834,-1251.137484344,-1257.655420327,-1161.679801304 -gdb_130257,c1(c(noc(=O)n1)N)N,3.21159,1.49701,1.0262,7.8876,65.34,-0.254,-0.0719,0.1821,1056.9111,0.090507,-486.079587,-486.072039,-486.071095,-486.111633,28.735,-1301.188229693,-1308.00485996,-1315.115791948,-1210.666918898 -gdb_130258,c1(c(nc(=O)on1)O)N,3.23943,1.50507,1.0289,6.5678,60.93,-0.2508,-0.0807,0.1701,1036.1943,0.077867,-505.95775,-505.950373,-505.949429,-505.989772,27.705,-1237.005354155,-1243.040735717,-1249.5586717,-1153.206547277 -gdb_130259,NC1=NOC(=O)NC1=N,3.28042,1.4787,1.01996,4.3988,65.16,-0.2448,-0.0554,0.1894,1057.7761,0.090524,-486.083713,-486.076144,-486.0752,-486.115823,28.619,-1303.777331827,-1310.580784405,-1317.691716393,-1213.296181608 -gdb_130260,NC1=NOC(=O)OC1=N,3.29807,1.51904,1.04091,4.5231,61.4,-0.2576,-0.0708,0.1868,1028.8389,0.077275,-505.951284,-505.943726,-505.942782,-505.983682,27.766,-1232.947880961,-1238.869683394,-1245.387619377,-1149.385017467 -gdb_130261,C#Cc1c(c(no1)N)N,3.43971,1.30138,0.94713,3.8023,77.31,-0.2124,-0.0275,0.1848,1155.0681,0.101024,-432.825223,-432.816809,-432.815865,-432.857949,31.609,-1426.852554524,-1434.015569759,-1441.719497752,-1330.636599554 -gdb_130262,C(#N)c1c(c(no1)N)N,3.44153,1.30824,0.95069,5.7554,70.73,-0.237,-0.0502,0.1869,1127.5184,0.09076,-448.92725,-448.919253,-448.918308,-448.959735,29.484,-1342.271243923,-1348.806750158,-1355.917054637,-1252.281433251 -gdb_130263,C(=O)c1c(c(no1)N)N,3.41941,1.25432,0.92034,6.4137,71.31,-0.2327,-0.0644,0.1683,1173.6578,0.101327,-470.000745,-469.99251,-469.991566,-470.033501,30.234,-1400.318336459,-1407.593048296,-1415.296976289,-1303.865183087 -gdb_130264,C#CCc1cc(no1)N,4.08819,0.98525,0.79855,2.8472,73.31,-0.2298,0.0026,0.2324,1352.9715,0.112048,-416.770889,-416.762467,-416.761523,-416.804617,31.189,-1541.361651862,-1549.408827278,-1557.705751276,-1439.397086943 -gdb_130265,C#CCc1nc(no1)N,5.13349,0.92774,0.86823,1.7914,69.34,-0.2409,-0.0139,0.227,1304.2705,0.100717,-432.838914,-432.830665,-432.82972,-432.872905,30.025,-1435.443780243,-1442.710334463,-1450.413634947,-1340.021624158 -gdb_130266,c1c(onc1N)CC#N,4.12847,0.98821,0.80208,1.7488,68.58,-0.2413,-0.0134,0.2279,1320.3455,0.101702,-432.877093,-432.869031,-432.868087,-432.910677,29.157,-1459.401446354,-1466.785344757,-1474.48927275,-1363.723894106 -gdb_130267,C(C#N)c1nc(no1)N,5.10711,0.9264,0.87179,3.9554,64.62,-0.2536,-0.0327,0.2209,1276.0881,0.090362,-448.943905,-448.936024,-448.93508,-448.977697,28.003,-1352.722406318,-1359.330703597,-1366.441635585,-1263.552749909 -gdb_130268,c1c(onc1N)CC=O,4.91868,0.83614,0.77776,3.4009,70.27,-0.2365,-0.0368,0.1997,1421.0555,0.111986,-453.949928,-453.941488,-453.940544,-453.984438,30.061,-1517.03438295,-1525.069635695,-1533.366559693,-1415.304506397 -gdb_130269,C(C=O)c1nc(no1)N,4.6956,0.88553,0.79089,3.3744,65.37,-0.2455,-0.0423,0.2032,1370.2904,0.100477,-470.019299,-470.011022,-470.010078,-470.053789,28.991,-1411.961138445,-1419.209494904,-1426.913422897,-1316.596085679 -gdb_130270,c1c(onc1N)CCO,5.9301,0.74822,0.69966,2.2362,72.42,-0.2279,0.0059,0.2338,1577.9649,0.136235,-455.138008,-455.129012,-455.128067,-455.172578,32.459,-1634.713655756,-1644.177118985,-1653.659407484,-1519.650467971 -gdb_130271,C(CO)c1nc(no1)N,4.74888,0.82813,0.71659,2.8268,67.47,-0.2375,-0.0057,0.2317,1503.9755,0.124642,-471.208501,-471.199612,-471.198668,-471.243981,31.396,-1530.344476349,-1538.985902788,-1547.875822791,-1422.229695721 -gdb_130272,C(c1c(c(no1)N)N)O,3.01269,1.30476,0.94021,2.5299,68.86,-0.2081,0.0053,0.2134,1192.3769,0.125513,-471.186868,-471.178117,-471.177172,-471.220249,32.528,-1516.769574152,-1525.497596833,-1534.386889327,-1407.337652133 -gdb_130273,C#Cc1c(noc1N)N,2.08615,1.88587,0.99201,2.6526,74.37,-0.2072,0.0089,0.216,1107.2472,0.100727,-432.839973,-432.831474,-432.83053,-432.872637,32.383,-1436.108312274,-1443.217989244,-1450.921917237,-1339.853451746 -gdb_130274,C(#N)c1c(noc1N)N,2.07878,1.91111,0.99697,1.9465,68.41,-0.2321,-0.0099,0.2222,1081.3407,0.090534,-448.946642,-448.938528,-448.937583,-448.979137,30.211,-1354.439898451,-1360.901986133,-1368.012290612,-1264.456362869 -gdb_130275,C(c1c(noc1N)N)O,2.24202,1.61755,0.97673,3.2333,68.63,-0.2066,0.0244,0.231,1152.9177,0.125368,-471.196107,-471.187396,-471.186451,-471.229263,32.809,-1522.567129803,-1531.320252844,-1540.209545338,-1412.994018259 -gdb_130276,c1c(noc1NC=N)N,5.78995,0.95441,0.82038,5.2939,75.01,-0.2116,-0.0041,0.2075,1328.7349,0.11398,-450.115653,-450.107344,-450.1064,-450.149415,30.459,-1460.153202136,-1468.270031051,-1476.566955049,-1357.593758685 -gdb_130277,C(=N)Nc1nc(no1)N,5.90085,0.99209,0.84994,4.0675,69.46,-0.2257,-0.0155,0.2101,1274.5484,0.102978,-466.191251,-466.183276,-466.182332,-466.224281,29.005,-1358.987456174,-1366.424692842,-1374.128620835,-1262.346050102 -gdb_130278,c1c(noc1NC=O)N,5.85753,0.95609,0.82291,6.1181,69.95,-0.2268,-0.0202,0.2066,1300.9094,0.10169,-470.016906,-470.008838,-470.007894,-470.050454,29.254,-1410.459509408,-1417.839015248,-1425.542943241,-1314.503343164 -gdb_130279,C(=O)Nc1nc(no1)N,5.9683,0.99387,0.8526,4.6574,64.53,-0.2381,-0.0327,0.2055,1247.1598,0.090585,-486.091086,-486.08332,-486.082376,-486.123949,27.895,-1308.403955684,-1315.083788989,-1322.194720977,-1218.395319742 -gdb_130280,NC1=NOC(O)=NC1=N,3.34907,1.47959,1.02663,1.6126,65.58,-0.2405,-0.0395,0.2011,1054.2273,0.090258,-486.066531,-486.0589,-486.057956,-486.098652,28.801,-1292.995472189,-1299.760019209,-1306.870951197,-1202.521224569 -gdb_130281,c1(c(=O)nc(on1)O)N,3.37907,1.48585,1.03222,3.4536,60.3,-0.2545,-0.0546,0.2,1033.3806,0.077675,-505.960399,-505.9528,-505.951855,-505.992696,27.981,-1238.667625496,-1244.56370006,-1251.081008534,-1155.041383593 -gdb_130282,NC1=NOC(OC=N)=C1,7.37741,0.85194,0.76654,1.7695,70.1,-0.2343,-0.0137,0.2206,1394.0611,0.101138,-469.990088,-469.98195,-469.981006,-470.023726,29.235,-1393.630973046,-1400.966553256,-1408.670481249,-1297.731282612 -gdb_130283,NC1=NOC(OC=N)=N1,7.34684,0.88916,0.79396,1.761,64.99,-0.2446,-0.0258,0.2188,1337.2223,0.089723,-486.059766,-486.051794,-486.05085,-486.09356,28.059,-1288.750373804,-1295.300940255,-1302.411872243,-1199.325948741 -gdb_130284,c1c(noc1OC=O)N,7.2609,0.84688,0.76814,3.9013,64.34,-0.2441,-0.0297,0.2143,1367.0892,0.088766,-489.89023,-489.882299,-489.881355,-489.923445,28.285,-1343.240117819,-1349.817039648,-1356.927971636,-1253.812555211 -gdb_130285,C(=O)Oc1nc(no1)N,7.35882,0.88233,0.79163,3.282,59.67,-0.253,-0.0447,0.2083,1313.7217,0.077277,-505.95883,-505.951047,-505.950103,-505.992043,27.195,-1237.683063875,-1243.463676783,-1249.981612766,-1154.631620216 -gdb_130286,C1C=Cc2c1onc2N,3.41676,1.58518,1.09157,3.1325,73.71,-0.2136,-0.0151,0.1985,1040.93,0.115008,-416.803966,-416.797014,-416.79607,-416.835072,27.664,-1562.117767055,-1571.087380701,-1579.384304699,-1458.507873538 -gdb_130287,c1c[nH]c2c1c(no2)N,3.54512,1.62541,1.11594,3.1646,69.5,-0.2071,0.0207,0.2278,1000.6959,0.104212,-432.868637,-432.861754,-432.86081,-432.899587,27.416,-1454.09523025,-1462.218961764,-1469.922889757,-1356.764819296 -gdb_130288,c1coc2c1c(no2)N,3.6344,1.62935,1.12648,3.9314,65.2,-0.2259,0.0052,0.2311,979.3957,0.091781,-452.733622,-452.727078,-452.726134,-452.764388,25.833,-1381.64304111,-1389.090945431,-1396.201877419,-1290.934732633 -gdb_130289,c1c2c(noc2on1)N,3.67883,1.62105,1.12656,4.5626,61.74,-0.252,-0.0255,0.2265,962.1767,0.079729,-468.755682,-468.74927,-468.748326,-468.78639,24.888,-1246.881718306,-1253.523273562,-1260.041209545,-1162.514388274 -gdb_130290,C1C=Cc2c1c(no2)N,3.4189,1.59042,1.0943,3.8442,74.62,-0.2171,-0.0301,0.187,1036.5231,0.115177,-416.806556,-416.799654,-416.79871,-416.837621,27.478,-1563.743015365,-1572.744004461,-1581.040928459,-1460.107393979 -gdb_130291,C1Cc2c(onc2N)C1,3.18105,1.51131,1.0486,3.5507,75,-0.2258,0.0121,0.2378,1110.8528,0.139247,-418.013215,-418.005754,-418.004809,-418.045095,29.014,-1693.080777882,-1703.508094935,-1712.990383434,-1576.585614559 -gdb_130292,C1CNc2c1c(no2)N,3.29457,1.53292,1.06574,4.1929,72.08,-0.1973,0.0303,0.2276,1076.2422,0.127898,-434.053836,-434.046503,-434.045559,-434.085463,28.599,-1569.966649627,-1579.585107579,-1588.475027582,-1459.690100494 -gdb_130293,C1COc2c1c(no2)N,3.35159,1.5442,1.07313,4.7108,67.44,-0.2126,0.0273,0.2399,1054.4724,0.115201,-453.928977,-453.921638,-453.920694,-453.961175,27.59,-1503.887441891,-1512.613582045,-1520.910506043,-1400.70676453 -gdb_130294,C1c2c(onc2N)CN1,3.26958,1.51857,1.05444,3.083,71.45,-0.222,0.0081,0.2301,1082.9206,0.127613,-434.044729,-434.037276,-434.036332,-434.076662,28.518,-1564.251925164,-1573.795082036,-1582.685002039,-1454.167393785 -gdb_130295,C1c2c(onc2N)CO1,3.33365,1.51129,1.05505,2.5518,67.91,-0.2369,0.0008,0.2377,1063.7042,0.114859,-453.921002,-453.913657,-453.912712,-453.953001,27.527,-1498.883057616,-1507.605432716,-1515.901729205,-1395.577505964 -gdb_130296,c1nc2c(noc2o1)N,3.61506,1.68744,1.15159,2.3102,61.45,-0.244,-0.0143,0.2297,946.0298,0.08012,-468.78663,-468.780239,-468.779295,-468.81731,24.802,-1266.301866838,-1272.956599783,-1279.474535766,-1181.916966554 -gdb_130297,NC1=NOC2=C1N=NO2,2.11176,2.00678,1.03057,5.4788,66.32,-0.2424,-0.1001,0.1423,1020.548,0.065784,-484.84275,-484.835303,-484.834359,-484.874944,26.843,-1152.913500574,-1158.016403762,-1163.94134374,-1075.8560228831 -gdb_130298,c1c[nH]c2c1onc2N,3.47733,1.65056,1.12144,4.9245,70.65,-0.2123,0.0003,0.2126,997.5538,0.104412,-432.86656,-432.859677,-432.858733,-432.897555,27.182,-1452.791894057,-1460.915625571,-1468.619553564,-1355.489721008 -gdb_130299,C1CNc2c1onc2N,3.19773,1.5623,1.07142,3.2835,71.7,-0.2042,0.0097,0.2139,1073.956,0.127828,-434.044804,-434.037463,-434.036519,-434.076545,28.462,-1564.298988339,-1573.912426219,-1582.802346222,-1454.093975232 -gdb_130300,c1coc2c1onc2N,3.47232,1.68951,1.13803,3.0547,66.6,-0.2266,-0.0188,0.2078,972.0855,0.091939,-452.730621,-452.724097,-452.723153,-452.761399,25.671,-1379.759886601,-1387.220341102,-1394.33127309,-1289.059108232 -gdb_130301,c1nc2c(o1)c(no2)N,3.60447,1.69545,1.15463,4.1645,62.23,-0.2425,-0.0362,0.2063,944.6004,0.080458,-468.786483,-468.780148,-468.779204,-468.817164,24.428,-1266.209623015,-1272.899496464,-1279.417432447,-1181.82535024 -gdb_130302,C1COc2c1onc2N,3.22177,1.5933,1.08347,3.0844,68.21,-0.2091,0.0053,0.2144,1049.2561,0.11487,-453.917802,-453.910463,-453.909519,-453.949755,27.805,-1496.875028816,-1505.60116897,-1513.898092968,-1393.54061175 -gdb_130303,C1Oc2c(noc2O1)N,3.41257,1.61687,1.1097,3.3094,60.7,-0.2067,0.0118,0.2185,994.1714,0.090626,-489.827488,-489.820416,-489.819472,-489.85901,26.543,-1303.868948141,-1310.9849002011,-1318.095832189,-1213.379012796 -gdb_130304,c1c2c(c(no2)N)on1,3.53628,1.67799,1.13933,1.7778,62.82,-0.249,-0.0506,0.1983,953.9378,0.079772,-468.747542,-468.741145,-468.740201,-468.778259,24.786,-1241.773795046,-1248.424762937,-1254.94269892,-1157.412112595 -gdb_130305,c12c(noc1nno2)N,3.6373,1.6839,1.15233,3.8706,59.97,-0.2615,-0.0802,0.1813,929.7148,0.066765,-484.785633,-484.779147,-484.778203,-484.816386,24.738,-1117.072069021,-1122.778008358,-1128.702948336,-1039.110350861 -gdb_130306,c1cn2c(noc2n1)N,3.55858,1.77704,1.1872,5.6111,65.03,-0.2274,-0.0069,0.2205,937.6756,0.092394,-448.925092,-448.918571,-448.917627,-448.955852,25.456,-1340.917079501,-1348.37878902,-1355.489721008,-1249.844815804 -gdb_130307,c1nc2n(n1)c(no2)N,3.54127,1.84914,1.2159,4.0383,60.95,-0.2551,-0.0206,0.2345,904.4687,0.080929,-464.968515,-464.962157,-464.961213,-464.999198,24.274,-1219.561231464,-1226.236044697,-1232.75398068,-1134.818023541 -gdb_130308,c1nnc2n1c(no2)N,3.6148,1.76822,1.18932,6.8891,60.92,-0.2498,-0.0282,0.2216,919.4259,0.080222,-464.952205,-464.945815,-464.944871,-464.982918,24.532,-1209.326559674,-1215.981292619,-1222.499228602,-1124.602177021 -gdb_130309,c1(noc2n1nnn2)N,3.598,1.83126,1.21461,5.6933,57.57,-0.2726,-0.0515,0.2211,889.7094,0.067783,-480.974518,-480.968191,-480.967246,-481.0052,23.845,-1074.723996647,-1080.529082406,-1086.453394875,-996.357535182 -gdb_130310,c1c(c(no1)N)C2CC2,2.99448,1.33396,0.97772,3.6047,74.21,-0.2285,0.0076,0.2361,1184.9707,0.137508,-417.989403,-417.981409,-417.980465,-418.022471,30.419,-1678.138533574,-1688.23138833,-1697.714304338,-1562.388850943 -gdb_130311,NC1=NOC=C1C1CN1,3.02339,1.34348,0.98215,2.6996,70.67,-0.2357,-0.0019,0.2339,1156.0035,0.126319,-434.027241,-434.01938,-434.018436,-434.060306,29.441,-1553.278047772,-1562.565180972,-1571.455100975,-1443.903856581 -gdb_130312,NC1=NOC=C1C1CO1,3.10566,1.29694,0.97123,3.1383,67.64,-0.2373,-0.0029,0.2344,1156.7144,0.113356,-453.909004,-453.901218,-453.900274,-453.942028,28.692,-1491.354204634,-1499.799848265,-1508.096772263,-1388.691849707 -gdb_130313,C#CCc1conc1N,3.19977,1.24691,0.98073,3.1594,72.27,-0.2313,0.0013,0.2326,1161.9294,0.112581,-416.76809,-416.759876,-416.758932,-416.801127,30.83,-1539.605254171,-1547.782951459,-1556.079875457,-1437.207080533 -gdb_130314,c1c(c(no1)N)CC#N,3.24422,1.25973,0.9819,2.6818,67.35,-0.2442,-0.0144,0.2299,1132.4948,0.102203,-432.874874,-432.866988,-432.866044,-432.907863,28.793,-1458.009003883,-1465.50334387,-1473.207271863,-1361.95808378 -gdb_130315,c1c(c(no1)N)CC=O,3.08106,1.32159,1.01123,3.4638,68.36,-0.2303,-0.0486,0.1817,1122.1013,0.11284,-453.948942,-453.940848,-453.939904,-453.982088,29.49,-1516.415659076,-1524.668029935,-1532.964953933,-1413.829860247 -gdb_130316,c1c(c(no1)N)CCO,3.19766,1.20956,0.91058,4.5558,70.7,-0.2132,0.0137,0.2268,1230.9805,0.136789,-455.135694,-455.127083,-455.126139,-455.16945,32.14,-1633.26159993,-1642.966654124,-1652.449570132,-1517.687619819 -gdb_130317,c1c(c(no1)N)N2CC2,3.03826,1.43688,1.02771,3.5318,71.66,-0.2165,0.0092,0.2257,1118.4578,0.125717,-434.021192,-434.013397,-434.012452,-434.053877,29.512,-1549.482245831,-1558.810794625,-1567.700087119,-1439.86960122 -gdb_130318,c1c(c(no1)N)NC=N,3.16138,1.2845,0.91636,4.7911,71.13,-0.2138,0.001,0.2148,1193.5221,0.114657,-450.115915,-450.107866,-450.106921,-450.148756,29.936,-1460.317609494,-1468.597590749,-1476.893887238,-1357.180230254 -gdb_130319,c1c(c(no1)N)NC=O,3.18475,1.28424,0.91856,4.6011,66.47,-0.2324,-0.0138,0.2186,1168.8881,0.102271,-470.016929,-470.009052,-470.008108,-470.049772,28.775,-1410.473942115,-1417.973302174,-1425.677230167,-1314.075382026 -gdb_130320,NC1=NOC=C1OC=N,3.1408,1.42828,1.05659,4.2735,65.99,-0.2299,-0.0126,0.2172,1070.2514,0.102217,-469.985757,-469.978208,-469.977264,-470.018036,28.274,-1390.913231567,-1398.618414578,-1406.322342571,-1294.160756402 -gdb_130321,c1c(c(no1)N)OC=O,3.38883,1.13357,0.88125,0.6824,61.99,-0.2484,-0.0187,0.2297,1208.8554,0.088793,-489.882563,-489.874619,-489.873675,-489.916121,28.216,-1338.429006316,-1344.997770528,-1352.108702516,-1249.216679295 -gdb_130322,NC1=NON=C(N)C1=N,2.51277,1.83809,1.06672,2.9693,71.81,-0.2207,-0.0652,0.1555,1037.0563,0.102138,-466.125791,-466.118059,-466.117115,-466.157704,30.191,-1317.910717034,-1325.500438389,-1333.204366382,-1220.568383409 -gdb_130323,c1(=O)c(nonc1N)N,2.5174,1.87219,1.07554,2.3381,67.33,-0.2271,-0.0812,0.1459,1013.8889,0.089334,-486.022228,-486.014447,-486.013503,-486.054152,29.892,-1265.194940962,-1271.865361632,-1278.97629362,-1174.597074069 -gdb_130324,C1CC1c2c(non2)N,3.07114,1.32387,0.99355,4.6395,71.53,-0.2428,-0.026,0.2168,1166.4607,0.125394,-434.016982,-434.009106,-434.008162,-434.050089,29.551,-1546.840432941,-1556.118153506,-1565.008073509,-1437.492597128 -gdb_130325,NC1=NON=C1C1CN1,3.13317,1.32704,0.99735,4.1417,68.19,-0.2466,-0.0368,0.2099,1139.3051,0.114259,-450.055724,-450.048008,-450.047063,-450.088654,28.525,-1422.547215275,-1431.036157027,-1439.332453516,-1319.465684336 -gdb_130326,NC1=NON=C1C1CO1,3.26437,1.4271,1.06044,4.1506,63.93,-0.2386,-0.035,0.2036,1060.5762,0.101171,-469.937226,-469.929633,-469.928689,-469.969832,28.139,-1360.459592288,-1368.137164903,-1375.841092896,-1263.912312566 -gdb_130327,C#CCc1c(non1)N,3.21265,1.28809,0.99582,4.3464,68.65,-0.2466,-0.0319,0.2147,1129.2144,0.100388,-432.794823,-432.786747,-432.785803,-432.827739,30.005,-1407.776280924,-1415.151394201,-1422.855322194,-1311.679552664 -gdb_130328,C(C#N)c1c(non1)N,3.26737,1.30487,0.9962,2.1091,63.76,-0.2596,-0.0483,0.2112,1099.2709,0.089964,-448.900122,-448.892377,-448.891433,-448.932945,27.994,-1325.248179771,-1331.941818274,-1339.052750262,-1235.470467141 -gdb_130329,C(C=O)c1c(non1)N,3.05249,1.37774,1.03069,4.0409,64.17,-0.2444,-0.0537,0.1907,1091.7886,0.100551,-469.976815,-469.968938,-469.967994,-470.009703,28.518,-1385.302046089,-1392.801406148,-1400.505334141,-1288.931723905 -gdb_130330,C(CO)c1c(non1)N,3.02712,1.27214,0.95015,5.2259,67.09,-0.2352,-0.023,0.2122,1185.0834,0.125279,-471.165762,-471.157562,-471.156618,-471.198786,30.672,-1503.525369198,-1512.599149338,-1521.489069341,-1393.869426466 -gdb_130331,C1CN1c2c(non2)N,3.06561,1.46698,1.04993,4.424,68.49,-0.235,-0.0213,0.2137,1089.7391,0.113733,-450.052272,-450.044606,-450.043662,-450.084925,28.612,-1420.381054207,-1428.901371409,-1437.198295407,-1317.125703275 -gdb_130332,C(=N)Nc1c(non1)N,3.25883,1.39874,1.00596,5.2544,67.86,-0.2253,-0.0319,0.1934,1094.2128,0.103048,-466.148941,-466.141381,-466.140437,-466.181216,28.492,-1332.437550384,-1340.135203287,-1347.83913128,-1235.322375017 -gdb_130333,C(=O)Nc1c(non1)N,3.30653,1.40819,1.00898,3.3942,63.22,-0.2384,-0.0445,0.1938,1069.0226,0.090657,-486.048887,-486.041473,-486.040529,-486.081141,27.479,-1281.923703393,-1288.824419866,-1295.935351854,-1191.53291447 -gdb_130334,NC1=NON=C1OC=N,3.52793,1.15398,0.87167,1.9817,64.21,-0.2483,-0.0413,0.207,1220.0206,0.089034,-486.010977,-486.002945,-486.002001,-486.044563,28.439,-1258.134837203,-1264.647753114,-1271.758685102,-1168.579890268 -gdb_130335,C(=O)Oc1c(non1)N,3.51316,1.1463,0.87369,2.819,59.16,-0.2592,-0.0513,0.2079,1195.0453,0.07667,-505.910683,-505.902879,-505.901935,-505.943794,27.468,-1207.470388052,-1213.237823271,-1219.755759254,-1124.354938475 -gdb_130336,[NH3+][C-]1C=CC2=C1N=NO2,3.30944,1.6288,1.09819,10.7867,74.48,-0.1734,-0.0194,0.154,1010.6322,0.10295,-432.779522,-432.772089,-432.771144,-432.812288,27.194,-1398.174765715,-1405.9533672791,-1413.6566677631,-1301.9839111051 -gdb_130337,[NH3+][C-]1C=CC2=C1NN=N2,3.36591,1.58956,1.08874,12.1977,78.76,-0.1586,-0.0192,0.1394,1032.6139,0.115566,-412.908261,-412.900643,-412.899699,-412.940472,28.352,-1466.688708371,-1475.2397735141,-1483.536697512,-1363.4120221331 -gdb_130338,[NH3+][C-]1C=CC2=C1ON=N2,3.31648,1.33506,0.95686,6.6187,83.46,-0.1515,-0.0403,0.1112,1130.4514,0.101004,-432.819105,-432.811101,-432.810157,-432.852141,28.951,-1423.013454462,-1430.4337483871,-1438.1376763801,-1326.9920272821 -gdb_130339,[NH3+][C-]1C=CC2=NON=C12,3.26908,1.64877,1.10606,10.68,75.34,-0.1651,-0.0189,0.1463,1006.2167,0.103291,-432.757427,-432.750275,-432.749331,-432.789368,26.682,-1384.30995436,-1392.2648859531,-1399.9688139461,-1287.6014048251 -gdb_130340,NC1CN2C1=NNC2=O,3.72688,1.32682,1.04451,3.4985,67.68,-0.2203,0.0121,0.2323,1094.1642,0.115371,-450.118636,-450.110876,-450.109932,-450.151385,28.449,-1462.025061483,-1470.486392839,-1478.783316837,-1358.829951415 -gdb_130341,NC1CN2C1=NOC2=O,3.76843,1.33248,1.05294,5.6132,64.1,-0.2538,-0.0108,0.243,1074.4728,0.102519,-469.974307,-469.966898,-469.965954,-470.006667,27.225,-1383.728253517,-1391.521287788,-1399.225215781,-1287.026606581 -gdb_130342,NC1CN2N=C(O)N=C12,4.88791,1.14031,0.96765,3.2612,68.09,-0.2283,0.0111,0.2394,1163.2726,0.115503,-450.103437,-450.095878,-450.094933,-450.135761,28.198,-1452.487552192,-1461.075012857,-1469.371309346,-1349.025750799 -gdb_130343,[NH3+]C1CN2N=CC([O-])=C12,2.71249,1.56046,1.04323,4.1324,73,-0.2072,0.0239,0.231,1105.0112,0.12655,-434.029095,-434.021178,-434.020233,-434.061765,29.721,-1554.441449458,-1563.6934421541,-1572.5827346481,-1444.8193922121 -gdb_130344,NC1CNC2=C1ON=N2,3.09394,1.61901,1.11424,3.7116,68.16,-0.2163,-0.0407,0.1756,1024.411,0.115151,-450.074404,-450.067097,-450.066153,-450.106336,27.781,-1434.269083395,-1443.014676328,-1451.311600326,-1330.561298474 -gdb_130345,[NH3+]C1COC2=C1N=N[N-]2,2.97885,1.04051,0.93966,7.3722,71.22,-0.2601,-0.0988,0.1613,1299.3308,0.110218,-450.070438,-450.06089,-450.059946,-450.107492,31.772,-1431.7803827011,-1439.119727965,-1447.4166519631,-1331.286698878 -gdb_130346,NC1COC2=C1N=NO2,2.11442,1.76398,1.05472,4.1235,70.38,-0.2418,-0.0733,0.1684,1075.2486,0.101785,-470.009313,-470.001218,-470.000274,-470.042792,28.707,-1405.6948335711,-1413.057396668,-1420.761324661,-1309.6953692061 -gdb_130347,NC1COC2=C1ON=C2,3.07541,1.63161,1.16016,2.0963,67.3,-0.2228,-0.0191,0.2038,1008.197,0.11513,-453.905942,-453.898759,-453.897814,-453.937965,27.096,-1489.432772076,-1498.256803634,-1506.553100123,-1386.14228064 -gdb_130348,NC1COC2=C1ON=N2,3.13153,1.64712,1.17362,3.8881,64.3,-0.2339,-0.0496,0.1843,983.1207,0.102323,-469.947482,-469.940252,-469.939308,-469.979571,26.905,-1366.895324592,-1374.800682974,-1382.504610967,-1270.0236227171 -gdb_130349,NC1COC2=CON=C12,3.10959,1.62125,1.16625,1.7909,66.85,-0.2315,-0.0175,0.214,1004.7196,0.115173,-453.910813,-453.903683,-453.902739,-453.942751,27.121,-1492.4893684151,-1501.34665795,-1509.643581948,-1389.145538714 -gdb_130350,NC1COC2=NNN=C12,3.1406,1.64976,1.16986,1.5808,66.43,-0.2298,-0.0108,0.219,997.9088,0.116589,-450.10499,-450.097704,-450.09676,-450.137252,27.174,-1453.462073669,-1462.220844291,-1470.517768289,-1349.961366718 -gdb_130351,NC1COC2=NON=C12,3.13693,1.64235,1.16358,4.061,63.05,-0.2664,-0.0474,0.219,987.4598,0.102984,-469.939479,-469.932386,-469.931441,-469.972057,26.306,-1361.873370065,-1369.8646971801,-1377.567997664,-1265.308520091 -gdb_130352,c1c(c(on1)N=CN)N,3.35113,1.12026,0.8411,4.5786,81.48,-0.1841,-0.0211,0.163,1294.9776,0.113705,-450.124009,-450.115475,-450.114531,-450.157312,31.152,-1465.39666734,-1473.37230673,-1481.669230728,-1362.549197258 -gdb_130353,C(=Nc1c(nno1)N)N,3.55451,1.10018,0.84124,6.1733,78.3,-0.1916,-0.0379,0.1537,1277.3992,0.101136,-466.170053,-466.161524,-466.16058,-466.203411,30.679,-1345.685520392,-1352.775117074,-1360.479045067,-1249.249937272 -gdb_130354,C(=Nc1c([nH]nn1)N)N,3.46372,1.09742,0.8352,3.9005,77.78,-0.1858,0.0064,0.1922,1299.3572,0.114826,-446.309551,-446.301069,-446.300124,-446.342827,31.105,-1420.950832379,-1428.958474728,-1437.254771217,-1317.726229388 -gdb_130355,NC=[NH+]C1=C([O-])C=NN1,3.54422,1.07523,0.82677,8.1905,92.77,-0.1571,-0.0486,0.1085,1306.2667,0.113725,-450.095625,-450.08727,-450.086326,-450.128935,30.683,-1447.585451884,-1455.673415385,-1463.970339383,-1344.742374365 -gdb_130356,NC=[NH+]C1=C(O)N=N[N-]1,3.58967,1.06899,0.82379,11.8056,80.59,-0.1832,-0.0547,0.1285,1292.638,0.101898,-466.146313,-466.137827,-466.136883,-466.179756,30.367,-1330.788456732,-1337.905036301,-1345.608964294,-1234.406211877 -gdb_130357,NC=[NH+]C1=C([O-])ON=C1,3.7205,1.04035,0.81353,10.9635,83.88,-0.1783,-0.054,0.1242,1305.9348,0.101609,-469.983461,-469.975401,-469.974457,-470.016451,29.395,-1389.472470903,-1396.856996815,-1404.560924808,-1293.166154637 -gdb_130358,NC=[NH+]C1=C([O-])ON=N1,3.70219,1.0668,0.82839,11.2244,79.53,-0.188,-0.063,0.125,1271.7442,0.089307,-486.031,-486.022901,-486.021956,-486.064097,28.959,-1270.69944991,-1277.170322718,-1284.280627197,-1180.837651074 -gdb_130359,c1c(noc1N=CN)N,7.42838,0.81722,0.73705,3.3354,80.23,-0.2024,-0.0182,0.1842,1461.8938,0.113544,-450.133938,-450.125318,-450.124374,-450.167499,31.352,-1471.627204201,-1479.548877817,-1487.845801815,-1368.941631441 -gdb_130360,c1c(noc1N=CN)O,7.54596,0.81686,0.7371,4.1172,75.7,-0.2102,-0.0238,0.1864,1433.6632,0.101068,-470.013319,-470.00486,-470.003916,-470.047135,30.056,-1408.2086346251,-1415.342784446,-1423.046712439,-1312.420640793 -gdb_130361,c1c(nncn1)N=CN,5.58161,0.9859,0.84025,4.8876,79.86,-0.2204,-0.059,0.1614,1282.4581,0.102644,-429.067814,-429.05989,-429.058946,-429.101043,27.916,-1418.205480504,-1425.67534764,-1433.379275633,-1321.944972395 -gdb_130362,c1c(ncnn1)N=CN,5.76599,0.96989,0.83024,7.1525,80.35,-0.2229,-0.0624,0.1604,1290.2075,0.102976,-429.071566,-429.063738,-429.062793,-429.105158,27.648,-1420.559894272,-1428.090002272,-1435.793302756,-1324.52717193 -gdb_130363,c1c(nnnn1)N=CN,5.76862,0.9809,0.84084,8.1134,76.24,-0.2367,-0.0754,0.1613,1262.0567,0.089519,-445.065904,-445.058116,-445.057172,-445.098855,27.458,-1268.40276697,-1275.068795077,-1282.179727065,-1178.345185326 -gdb_130364,c1c(c(n[nH]1)O)N=CN,3.54687,1.06744,0.82275,5.6726,76.65,-0.1915,-0.0038,0.1878,1311.0067,0.114367,-450.146483,-450.138118,-450.137174,-450.17985,30.984,-1479.499304606,-1487.580993017,-1495.877917015,-1376.6919951 -gdb_130365,C(=Nc1nc(no1)N)N,7.33348,0.85389,0.76601,3.9048,74.06,-0.2143,-0.0302,0.1841,1399.7443,0.102222,-466.204006,-466.195556,-466.194612,-466.23775,30.086,-1366.991333469,-1374.130503362,-1381.834431355,-1270.797968823 -gdb_130366,NC=[NH+]C1=NC(O)=N[N-]1,7.20609,0.82395,0.7394,12.1964,81.2,-0.1714,-0.0583,0.1131,1425.0939,0.102282,-466.176292,-466.167702,-466.166758,-466.210226,30.123,-1349.600549043,-1356.651867676,-1364.355795669,-1253.526411107 -gdb_130367,C(=Nc1nc(no1)O)N,7.39641,0.85386,0.76549,5.8402,69.58,-0.2296,-0.0398,0.1897,1373.2359,0.089932,-486.080232,-486.07208,-486.071136,-486.114492,28.599,-1301.592972998,-1308.030587829,-1315.141519817,-1212.460967129 -gdb_130368,c1cnnc(n1)N=CN,5.47866,1.01443,0.86048,2.7709,80.12,-0.2178,-0.054,0.1638,1263.3309,0.102598,-429.067516,-429.059698,-429.058754,-429.100356,27.857,-1418.018482822,-1425.554865912,-1433.258793905,-1321.513873712 -gdb_130369,c1nc(nnn1)N=CN,5.7205,1.01286,0.86304,5.7919,75.74,-0.2321,-0.0689,0.1632,1238.4996,0.090459,-445.096688,-445.088996,-445.088051,-445.129589,26.983,-1287.720004026,-1294.446272997,-1301.556577476,-1197.631046932 -gdb_130370,NC=[NH+]C1=N[N-]C(=N)O1,6.9495,0.8444,0.75846,11.8943,102.94,-0.1549,-0.0728,0.0821,1411.1237,0.101065,-466.135688,-466.127439,-466.126495,-466.169034,30.002,-1324.121173607,-1331.386472809,-1339.090400802,-1227.678060379 -gdb_130371,C(=Nc1[nH]c(=O)[nH]n1)N,7.06197,0.83388,0.74934,6.4556,71.91,-0.1973,-0.017,0.1802,1411.0086,0.102826,-466.241127,-466.232714,-466.23177,-466.274501,30.045,-1390.285095058,-1397.447482784,-1405.151410777,-1293.859552082 -gdb_130372,C(=Nc1nc([nH]n1)N)N,6.95674,0.83647,0.75398,2.8978,75.59,-0.1963,0.0081,0.2044,1437.6667,0.115218,-446.341238,-446.332748,-446.331804,-446.374354,31.152,-1440.834710062,-1448.837332339,-1457.134256337,-1337.509705631 -gdb_130373,c1c(c(n[nH]1)N=CN)N,3.33033,1.11379,0.83722,1.7605,81,-0.1759,0.0061,0.182,1313.8521,0.126637,-430.268096,-430.259293,-430.258349,-430.301817,32.457,-1543.541618128,-1552.237010341,-1561.126930344,-1434.218882675 -gdb_130374,NC=[NH+]C1=NNC=C1[O-],3.55689,1.10195,0.84163,6.8846,92.64,-0.1399,-0.045,0.0949,1286.1616,0.113919,-450.102532,-450.094264,-450.09332,-450.13557,30.683,-1451.919656547,-1460.062213331,-1468.359137329,-1348.90589658 -gdb_130375,C(=Nc1c(n[nH]n1)N)N,3.52485,1.09575,0.83848,2.8471,76.98,-0.1865,-0.0071,0.1794,1295.2013,0.115102,-446.317407,-446.308801,-446.307856,-446.350889,31.336,-1425.880543083,-1433.810374316,-1442.106670805,-1322.785206946 -gdb_130376,C(=Nc1c(n[nH]n1)O)N,3.58257,1.09878,0.84113,4.8323,72.59,-0.201,-0.0165,0.1845,1271.3344,0.102827,-466.194225,-466.185906,-466.184962,-466.227609,29.984,-1360.85366794,-1368.075041512,-1375.778969505,-1264.434400054 -gdb_130377,NC=[NH+]C1=NOC(=N)[N-]1,7.12672,0.8444,0.75495,14.7548,76.64,-0.1517,-0.0825,0.0692,1406.4803,0.102277,-466.13463,-466.12658,-466.125636,-466.167732,29.39,-1323.457269085,-1330.847442578,-1338.551370571,-1226.861043661 -gdb_130378,NC=NC1=NOC(=N)O1,7.02212,0.86402,0.77661,6.7425,69.28,-0.2274,-0.0366,0.1908,1369.7138,0.089554,-486.062055,-486.054134,-486.05319,-486.094963,28.322,-1290.186741905,-1296.769311315,-1303.880243303,-1200.206343868 -gdb_130379,C(=Nc1[nH]c(=O)on1)N,7.19493,0.83921,0.75707,8.3597,67.18,-0.2281,-0.0318,0.1963,1385.4664,0.090142,-486.098629,-486.090577,-486.089633,-486.131692,28.63,-1313.137256071,-1319.637621802,-1326.74855379,-1223.254121929 -gdb_130380,C(=Nc1noc(=O)o1)N,7.14568,0.86113,0.77572,8.1861,63.75,-0.2478,-0.043,0.2048,1346.6839,0.077739,-505.970009,-505.962331,-505.961387,-506.002743,27.059,-1244.697986986,-1250.544488339,-1257.062424322,-1161.345966516 -gdb_130381,C(=Nc1nc(on1)N)N,7.17774,0.84101,0.76288,1.2909,71.32,-0.2183,-0.0058,0.2125,1410.0588,0.102331,-466.202754,-466.194502,-466.193558,-466.235673,30.105,-1366.205692201,-1373.469108876,-1381.173036869,-1269.49463263 -gdb_130382,NC=[NH+]C1=NOC([O-])=C1,5.7993,0.83458,0.72958,15.4718,83.74,-0.1574,-0.076,0.0814,1434.6831,0.100759,-469.969341,-469.961034,-469.96009,-470.002504,30.409,-1380.612043823,-1387.841575012,-1395.545503005,-1284.414286614 -gdb_130383,NC=[NH+]C1=NOC=C1[O-],3.63054,1.11158,0.85102,9.4352,83.93,-0.1562,-0.0661,0.0901,1255.7317,0.100077,-469.951243,-469.943023,-469.942079,-469.984579,29.533,-1369.255385941,-1376.539510413,-1384.243438406,-1273.166187789 -gdb_130384,C(=Nc1c(non1)N)N,3.5214,1.09896,0.84274,6.3394,71.61,-0.2183,-0.0302,0.188,1275.2463,0.101615,-466.154882,-466.146444,-466.145499,-466.188261,30.468,-1336.165581353,-1343.312281354,-1351.015581838,-1239.743175922 -gdb_130385,NC=[NH+]CC1=N[N-]N=N1,5.60663,0.85266,0.74357,15.8611,72.82,-0.2162,-0.0684,0.1478,1423.5109,0.113242,-446.256136,-446.248026,-446.247081,-446.289919,28.51,-1387.432439144,-1395.673514841,-1403.96981133,-1284.525983216 -gdb_130386,[NH3+]CC#CC1=CN=N[N-]1,4.72119,0.51104,0.5071,8.9819,104.04,-0.2541,-0.1269,0.1272,2191.5792,0.106778,-412.900736,-412.889431,-412.888487,-412.941946,35.708,-1461.9667031461,-1468.2041426061,-1476.501066604,-1364.3369703991 -gdb_130387,[NH3+]CC#CC1=NC=N[N-]1,4.60692,0.53,0.52688,6.1391,107.61,-0.251,-0.1258,0.1251,2130.6945,0.107489,-412.919665,-412.90852,-412.907576,-412.960415,35.143,-1473.844821007,-1480.1826619071,-1488.479585905,-1375.9264341201 -gdb_130388,NC(C[NH3+])C1=N[N-]N=N1,4.2029,1.01834,0.9023,12.4851,70.55,-0.2262,0.0128,0.239,1275.6089,0.139022,-447.442444,-447.434329,-447.433385,-447.475684,29.706,-1503.999766002,-1514.014809642,-1523.49772565,-1387.3816109151 -gdb_130389,[NH3+]CC(O)C1=NC=N[N-]1,3.27257,1.2308,1.02405,5.4194,69.76,-0.2463,0.0191,0.2654,1166.3036,0.138917,-451.336175,-451.32797,-451.327026,-451.3692,30.64,-1598.1901219201,-1608.149317259,-1617.632233267,-1481.797242564 -gdb_130390,[NH3+]CC(O)C1=N[N-]N=N1,3.29219,1.24197,1.03136,6.0239,65.78,-0.2752,-0.01,0.2651,1142.3444,0.126673,-467.360358,-467.352249,-467.351305,-467.393386,29.736,-1464.7610007231,-1473.891256673,-1482.7811766761,-1354.7473778611 -gdb_130391,c1c(c(on1)CN)C#N,2.16087,1.72523,0.97927,3.5001,70.48,-0.2634,-0.0439,0.2195,1120.8524,0.102156,-432.867003,-432.85889,-432.857946,-432.90094,28.611,-1453.069880544,-1460.421775988,-1468.1257039811,-1357.613838973 -gdb_130392,c1c(c(on1)CN)CO,2.22342,1.33073,0.90085,5.2615,71.86,-0.2496,-0.0096,0.24,1279.2248,0.1362,-455.118592,-455.109445,-455.108501,-455.154086,32,-1622.529941012,-1631.898650382,-1641.38156639,-1508.046571543 -gdb_130393,[NH3+]CC1=C(CO)N=N[N-]1,2.27949,1.63859,1.07075,11.5295,74.55,-0.2022,-0.0032,0.199,1108.2502,0.138655,-451.266582,-451.258509,-451.257565,-451.299268,30.378,-1554.5198880831,-1564.5619146101,-1574.0448306181,-1437.9142831761 -gdb_130394,C(c1c(nno1)CO)N,1.88571,1.64702,0.96444,3.1515,67.49,-0.2565,-0.0397,0.2168,1196.7767,0.124239,-471.165967,-471.157034,-471.15609,-471.200794,31.334,-1503.6540085431,-1512.267824586,-1521.1577445891,-1395.129464538 -gdb_130395,C(c1c(onn1)CO)N,2.12339,1.63902,1.00423,3.6061,67.27,-0.243,-0.0422,0.2009,1145.8769,0.124479,-471.16488,-471.156134,-471.155189,-471.199138,31.072,-1502.97190626,-1511.703066486,-1520.5923589801,-1394.090309634 -gdb_130396,C(c1c(c(no1)N)N)N,3.00264,1.30978,0.93977,3.2441,72.81,-0.199,0.0152,0.2142,1215.0331,0.138361,-451.309518,-451.300689,-451.299745,-451.342825,33.186,-1581.462614507,-1591.03024423,-1600.513160238,-1465.246692689 -gdb_130397,C(c1c(c(no1)O)N)N,3.0728,1.21635,0.92833,3.337,68.7,-0.219,-0.0009,0.2181,1229.1423,0.124747,-471.18168,-471.172384,-471.17144,-471.217,32.762,-1513.51405746,-1521.900087736,-1530.790007739,-1405.298875392 -gdb_130398,[NH3+]CC1=C(N=N[N-]1)C#N,2.38279,1.46694,0.92538,7.1748,70.48,-0.2687,-0.0292,0.2396,1176.3733,0.103748,-429.055399,-429.047514,-429.04657,-429.088464,28.17,-1410.414956269,-1417.909296256,-1425.613224249,-1314.0515366841 -gdb_130399,C#Cc1c(onn1)CN,2.20507,1.55226,0.94937,4.2873,73.49,-0.25,-0.0464,0.2035,1172.0776,0.099809,-432.803295,-432.794844,-432.7939,-432.837056,30.307,-1413.092537172,-1420.232334574,-1427.936262567,-1317.526054017 -gdb_130400,C(c1c(nno1)C#N)N,2.1906,1.7655,0.98972,5.4788,67.26,-0.2744,-0.0637,0.2107,1093.0926,0.089174,-448.905206,-448.897056,-448.896112,-448.938999,28.453,-1328.438435527,-1334.877932885,-1341.9888648731,-1239.269406627 -gdb_130401,[NH3+]CC1=C([N-]N=N1)C#C,2.35784,1.46688,0.9233,5.799,76.68,-0.233,-0.0073,0.2257,1202.2774,0.114041,-412.950864,-412.942611,-412.941666,-412.984081,30.323,-1493.422474298,-1501.575071226,-1509.871367715,-1390.7770621141 -gdb_130402,[NH3+]CC1=C([N-]N=N1)C#N,2.38257,1.46703,0.9254,7.1742,70.48,-0.2687,-0.0292,0.2396,1176.3601,0.103748,-429.055399,-429.047513,-429.046569,-429.088466,28.171,-1410.414956269,-1417.908668747,-1425.6125967401,-1314.0527917021 -gdb_130403,NC1=NNC(C[NH3+])=C1[O-],3.03301,1.3262,0.94831,4.6147,72.69,-0.1775,0.0333,0.2108,1201.4835,0.138365,-451.332672,-451.323564,-451.32262,-451.366331,33.574,-1595.991957893,-1605.384512605,-1614.867428613,-1479.996919243 -gdb_130404,NC1=NOC(C[NH3+])=C1[O-],2.9858,0.95432,0.72629,1.5253,74.67,-0.2287,-0.0906,0.1381,1518.2193,0.119722,-471.178994,-471.167969,-471.167025,-471.216317,37.58,-1511.828568286,-1519.129635501,-1528.019555504,-1404.870286745 -gdb_130405,[NH3+]CC1=C([O-])C(O)=NN1,3.03603,1.33527,0.95128,5.8435,67.96,-0.1925,0.0273,0.2198,1175.832,0.126044,-471.209154,-471.200398,-471.199454,-471.242409,32.363,-1530.7542397261,-1539.4791248621,-1548.3690448651,-1421.2432515731 -gdb_130406,[NH3+]CC1=C([O-])C(O)=NO1,3.05005,0.94772,0.72581,1.4579,70.19,-0.249,-0.1039,0.1451,1497.2862,0.107635,-491.051692,-491.041078,-491.040133,-491.088744,35.75,-1444.2163560631,-1450.8867767331,-1459.1830732221,-1343.8255837161 -gdb_130407,NC1=NOC([O-])=C1C[NH3+],2.73569,0.96327,0.74467,8.7661,71.88,-0.2232,-0.0751,0.1481,1493.5635,0.120718,-471.201988,-471.191287,-471.190342,-471.239492,36.465,-1526.257510232,-1533.761890363,-1542.651182857,-1419.41280782 -gdb_130408,[NH3+]CC1=C([O-])ON=C1O,2.45157,1.58217,0.9823,4.9734,63.83,-0.2182,0.0268,0.2451,1125.472,0.114209,-491.07904,-491.07116,-491.070216,-491.111475,29.729,-1461.3774721951,-1469.7635024711,-1478.0604264691,-1358.0894907951 -gdb_130409,C(c1c(onn1)C#N)N,2.16071,1.78656,0.99651,4.0572,67.87,-0.2686,-0.0845,0.1841,1090.5986,0.089687,-448.899816,-448.891835,-448.890891,-448.93326,27.959,-1325.056162017,-1331.601708396,-1338.712640384,-1235.668132476 -gdb_130410,[NH3+]CC1=CC(=O)C=N[N-]1,3.78775,1.12505,0.88609,6.7892,76,-0.2175,-0.0301,0.1874,1255.3873,0.127443,-434.090173,-434.082321,-434.081377,-434.122828,29.522,-1592.7684441601,-1602.0612249411,-1610.951144944,-1483.1369742791 -gdb_130411,[NH3+]CC1=CC(=O)N=N[N-]1,3.92309,1.13011,0.89679,8.6806,71.98,-0.2245,-0.0541,0.1704,1228.3285,0.114453,-450.113753,-450.10584,-450.104896,-450.146754,29.067,-1458.960935036,-1467.3262575151,-1475.6231815131,-1355.9239572361 -gdb_130412,[NH3+]CC1=C[N-]N=CC1=O,3.17353,1.41071,1.00889,6.7384,73.87,-0.2211,-0.0314,0.1897,1123.4683,0.127451,-434.086631,-434.079207,-434.078263,-434.118567,28.531,-1590.545807282,-1600.107161915,-1608.9970819181,-1480.4631584301 -gdb_130413,[NH3+]CC1=C[N-]N=NC1=O,3.24518,1.43907,1.02929,8.2984,69.87,-0.2378,-0.055,0.1828,1091.3512,0.114902,-450.114284,-450.106918,-450.105974,-450.146253,27.834,-1459.294142315,-1468.0027122171,-1476.2996362151,-1355.6095752271 -gdb_130414,NCC1=NC(=N)C=NO1,2.93586,1.35092,0.93492,1.5988,72.55,-0.2569,-0.0686,0.1883,1187.3922,0.113569,-450.095536,-450.08736,-450.086415,-450.129248,29.275,-1447.529603583,-1455.729891195,-1464.026187684,-1344.938784682 -gdb_130415,[NH3+]CC1=NC(=N)N=N[N-]1,3.00172,1.37516,0.95705,6.0427,72.51,-0.2426,-0.0738,0.1688,1163.5618,0.114519,-446.275011,-446.267017,-446.266073,-446.308209,29.146,-1399.276671519,-1407.5905382601,-1415.8874622581,-1296.003122826 -gdb_130416,NCC1=NC(=N)N=NO1,2.40827,0.8402,0.63871,1.6852,66.23,-0.2391,-0.0444,0.1947,1635.3679,0.094935,-466.239611,-466.227677,-466.226733,-466.282355,35.716,-1389.333791414,-1394.286719951,-1401.990647944,-1298.788007768 -gdb_130417,NCC1=NC(=N)NN=N1,2.97576,1.35526,0.94097,2.6387,72.16,-0.2496,-0.0902,0.1594,1179.6673,0.114242,-446.271675,-446.263506,-446.262562,-446.305194,29.407,-1397.183301495,-1405.387354161,-1413.684278159,-1294.111183191 -gdb_130418,[NH3+]CC1=NC(=N[N-]1)C#N,4.0358,1.02617,0.83194,7.1967,72.26,-0.2681,-0.0466,0.2215,1296.9581,0.103655,-429.070439,-429.062543,-429.061599,-429.103434,28.296,-1419.852691629,-1427.3401290171,-1435.04405701,-1323.445346414 -gdb_130419,C#Cc1nc(on1)CN,4.3078,1.00542,0.82663,2.3852,72.63,-0.2538,-0.0457,0.2081,1319.1445,0.10075,-432.823363,-432.815057,-432.814113,-432.857026,29.537,-1425.685387784,-1432.916173991,-1440.620101984,-1330.057408747 -gdb_130420,C(c1nc(no1)C#N)N,5.20504,0.92741,0.83774,5.7528,66.83,-0.274,-0.0718,0.2022,1307.3279,0.090469,-448.922028,-448.914046,-448.913102,-448.955938,27.498,-1338.994391925,-1345.539310795,-1352.650242783,-1249.898781578 -gdb_130421,[NH3+]CC1=NC(=O)C=N[N-]1,2.86718,1.38123,0.94867,5.1949,70.75,-0.2417,-0.0587,0.183,1169.4238,0.115078,-450.150285,-450.142544,-450.1416,-450.182911,28.634,-1481.885093824,-1490.358347851,-1498.655271849,-1378.612800149 -gdb_130422,c1c(=O)nc(on1)CN,2.95862,1.34683,0.93527,1.8999,66.55,-0.2603,-0.0809,0.1794,1167.5458,0.101144,-469.993239,-469.985183,-469.984239,-470.026862,28.45,-1395.6082539051,-1402.995289853,-1410.699217846,-1299.699150836 -gdb_130423,[NH3+]CC1=NC(=O)N=N[N-]1,2.99962,1.3778,0.95776,7.858,66.66,-0.2426,-0.0837,0.1589,1143.7827,0.102126,-466.172877,-466.165042,-466.164098,-466.205953,28.173,-1347.4576058081,-1354.9826937361,-1362.6866217291,-1250.8450651501 -gdb_130424,NCC1=NC(=O)N=NO1,2.29007,0.81442,0.61001,1.7415,60.86,-0.2499,-0.0471,0.2028,1680.3117,0.0842,-486.149975,-486.13836,-486.137416,-486.194872,33.545,-1345.357333185,-1349.621884349,-1356.732816337,-1262.900140549 -gdb_130425,C(c1nc(no1)CO)N,3.23559,1.05244,0.82896,3.0236,66.85,-0.2561,-0.0253,0.2308,1351.6349,0.124861,-471.192081,-471.183209,-471.182265,-471.226938,30.853,-1520.040778569,-1528.692872661,-1537.582792664,-1411.535059834 -gdb_130426,c1nc(n(n1)C=O)CN,2.08585,1.79321,1.00918,4.7287,69.35,-0.2649,-0.0565,0.2084,1117.6099,0.114815,-450.154399,-450.146385,-450.145441,-450.18748,28.471,-1484.46666585,-1492.76860992,-1501.065533918,-1381.47988877 -gdb_130427,NCC1=NC=NNC1=N,2.72476,1.49539,0.97597,2.4358,75.91,-0.2288,-0.0667,0.1622,1151.4205,0.126987,-430.245451,-430.237273,-430.236329,-430.27879,30.06,-1529.331676823,-1538.419262161,-1547.309182164,-1419.769232932 -gdb_130428,c1nc(nn1C=O)CN,4.5732,0.95899,0.83166,3.3317,71.58,-0.2481,-0.0643,0.1838,1331.3448,0.114519,-450.155107,-450.14699,-450.146046,-450.188789,28.575,-1484.910942222,-1493.148252865,-1501.445176863,-1382.301298051 -gdb_130429,C(c1nnn(n1)C=O)N,4.90149,0.97691,0.82117,4.167,67.61,-0.256,-0.0858,0.1702,1312.6846,0.101527,-466.168805,-466.160653,-466.159709,-466.20253,28.022,-1344.90238916,-1352.228556735,-1359.932484728,-1248.697101843 -gdb_130430,C(c1nnc(o1)CN)N,6.2674,0.82671,0.74261,1.8089,70.47,-0.2517,-0.0056,0.2461,1503.6498,0.137558,-451.32811,-451.318947,-451.318003,-451.363234,31.816,-1593.129261835,-1602.487303552,-1611.97021956,-1478.05352387 -gdb_130431,NCC1=NNC(=N)C=N1,4.82544,1.04427,0.86683,0.4967,77.45,-0.2237,-0.0757,0.148,1285.6387,0.127037,-430.243476,-430.23534,-430.234396,-430.276615,30.121,-1528.092346548,-1537.206287264,-1546.096207267,-1418.404400857 -gdb_130432,[NH3+]CC1=N[N-]C(=N1)C#C,6.59004,0.88777,0.79543,4.1157,77.22,-0.2365,-0.0091,0.2274,1380.791,0.114495,-412.976362,-412.968123,-412.967178,-413.009446,30.204,-1509.42269878,-1517.584080834,-1525.880377323,-1406.6938278991 -gdb_130433,[NH3+]CC1=N[N-]C(=N1)C#N,6.63074,0.88853,0.79581,8.0687,70.84,-0.272,-0.0341,0.2379,1351.0622,0.104245,-429.080026,-429.072177,-429.071233,-429.112901,28.033,-1425.868620412,-1433.3855507231,-1441.0894787161,-1329.3859741171 -gdb_130434,[NH3+]CC1=NNC(O)=C1[O-],3.03308,1.3361,0.95714,1.7974,67.94,-0.1859,0.0357,0.2216,1172.7886,0.126292,-471.209931,-471.201378,-471.200434,-471.242862,32.125,-1531.241814219,-1540.094083682,-1548.984003685,-1421.52751315 -gdb_130435,[NH3+]CC1=N[N-]C=CC1=O,2.54703,1.57335,0.98459,4.2004,77.11,-0.21,-0.0488,0.1612,1144.0107,0.127642,-434.084643,-434.076843,-434.075899,-434.117302,29.048,-1589.29831939,-1598.623730639,-1607.513650642,-1479.6693595451 -gdb_130436,[NH3+]CC1=N[N-]C=NC1=O,3.17485,1.49996,1.05173,4.9232,70.03,-0.231,-0.0515,0.1795,1074.9774,0.115711,-450.145737,-450.138479,-450.137535,-450.177591,27.476,-1479.031182892,-1487.8075237661,-1496.1044477641,-1375.274452269 -gdb_130437,C(c1c(n[nH]n1)C#N)N,2.03064,1.80653,1.00951,4.9255,69.85,-0.2542,-0.0429,0.2114,1108.4524,0.103957,-429.055371,-429.047361,-429.046417,-429.088857,28.295,-1410.397386017,-1417.813287379,-1425.517215372,-1314.298147721 -gdb_130438,[NH3+]CC1=N[N-]N=CC1=N,2.58857,1.55997,0.98475,4.6498,79.87,-0.1997,-0.0536,0.1461,1143.9208,0.126948,-430.206684,-430.198727,-430.197783,-430.239643,29.512,-1505.00503542,-1514.2313002471,-1523.1212202501,-1395.2041381091 -gdb_130439,[NH3+]CC1=N[N-]N=CC1=O,3.18305,1.46107,1.03166,6.4549,70.23,-0.2427,-0.045,0.1978,1088.3871,0.114674,-450.112971,-450.105589,-450.104645,-450.144967,27.961,-1458.470222998,-1467.168752756,-1475.465676754,-1354.802598653 -gdb_130440,[NH3+]CC1=N[N-]N=NC1=N,2.71164,1.54427,0.99519,7.0865,75.01,-0.22,-0.0773,0.1427,1118.9831,0.114078,-446.23218,-446.224109,-446.223165,-446.266023,29.01,-1372.39983354,-1380.665382088,-1388.962306086,-1269.5310281521 -gdb_130441,[NH3+]CC1=N[N-]N=NC1=O,2.71736,1.55253,0.99956,8.4708,68.95,-0.2296,-0.0885,0.1412,1098.6649,0.101678,-466.12678,-466.11888,-466.117935,-466.160152,28.086,-1318.531323435,-1326.015623278,-1333.718923762,-1222.104525441 -gdb_130442,NC1=C([O-])C(C[NH3+])=NO1,3.07263,1.33239,0.96113,2.7049,69.54,-0.1862,0.0124,0.1986,1177.8586,0.125765,-471.188027,-471.179481,-471.178537,-471.221061,32.013,-1517.496857083,-1526.353519109,-1535.243439112,-1407.8471894411 -gdb_130443,[NH3+]CC1=NOC(O)=C1[O-],3.12202,1.32388,0.96051,2.5083,64.94,-0.1991,0.0053,0.2045,1158.258,0.113223,-491.062321,-491.054019,-491.053075,-491.095156,30.889,-1450.886149224,-1459.007370702,-1467.3042947,-1347.849171424 -gdb_130444,c1c(c(no1)CN)C#N,2.04118,1.74832,0.99535,2.238,69.78,-0.2592,-0.0452,0.2141,1120.8132,0.102405,-432.866033,-432.858012,-432.857068,-432.899331,28.557,-1452.461196814,-1459.870823086,-1467.574751079,-1356.604176992 -gdb_130445,C(c1c(non1)C#N)N,2.05724,1.79318,1.01184,4.2722,66.04,-0.2721,-0.0813,0.1908,1092.1313,0.090063,-448.883333,-448.875436,-448.874491,-448.916539,27.742,-1314.71293117,-1321.311188305,-1328.421492784,-1225.175554487 -gdb_130446,[NH3+]CCC1=C([O-])C=NO1,3.1162,1.28848,0.94478,5.9564,71.49,-0.2058,0.0053,0.211,1201.2307,0.137899,-455.13624,-455.128248,-455.127304,-455.169266,30.208,-1633.6042198441,-1643.697702109,-1653.1806181171,-1517.5721581631 -gdb_130447,[NH3+]CCC1=C([O-])NN=N1,3.15227,1.30858,0.96083,5.9469,70.9,-0.2065,0.0284,0.2349,1183.3875,0.138913,-451.329453,-451.321568,-451.320624,-451.362129,30.02,-1593.9720064221,-1604.1320046411,-1613.6149206491,-1477.3601264251 -gdb_130448,[NH3+]CCC1=C([O-])ON=C1,3.21345,1.27437,0.94744,7.2391,70.83,-0.2079,0.0237,0.2316,1198.8076,0.138019,-455.145843,-455.138005,-455.13706,-455.178559,29.757,-1639.6301887711,-1649.8203074221,-1659.3025959211,-1523.4035993001 -gdb_130449,[NH3+]CCC1=C([O-])ON=N1,3.18964,1.31437,0.9661,7.4497,67.8,-0.2229,-0.0063,0.2166,1163.4051,0.125362,-471.191078,-471.183295,-471.18235,-471.223671,29.302,-1519.4113870421,-1528.7468384351,-1537.6361309291,-1409.4849879311 -gdb_130450,[NH3+]CCC1=N[N-]C(=N)O1,4.86161,0.96429,0.82815,8.9156,76.44,-0.1704,-0.0111,0.1593,1360.6877,0.137881,-451.305724,-451.297445,-451.296501,-451.338917,31.063,-1579.081845361,-1588.994605034,-1598.477521042,-1462.7943875171 -gdb_130451,[NH3+]CCC1=N[N-]C(=O)O1,4.15187,0.89834,0.76036,7.0738,70.68,-0.224,0.01,0.234,1430.4432,0.124411,-471.22923,-471.220028,-471.219083,-471.264074,32.291,-1543.35211041,-1551.7971265321,-1560.6864190261,-1434.8382340581 -gdb_130452,[NH3+]CCC1=N[N-]C(O)=N1,3.31261,1.11047,0.86159,5.5731,70.76,-0.2172,0.0403,0.2576,1305.8442,0.138587,-451.347786,-451.339467,-451.338523,-451.380968,31.199,-1605.476128919,-1615.3637882321,-1624.8467042401,-1489.1817684761 -gdb_130453,[NH3+]CCC1=NOC(=N)[N-]1,6.2979,0.78559,0.71744,20.3686,86.77,-0.1198,-0.0597,0.06,1531.9659,0.13801,-451.222784,-451.214157,-451.213213,-451.25707,31.157,-1527.036248901,-1536.7306354421,-1546.2135514501,-1411.4346583941 -gdb_130454,[NH3+]CCC1=NOC([O-])=C1,6.33181,0.76273,0.69759,20.9824,86.75,-0.1196,-0.0573,0.0623,1554.4039,0.137086,-455.057774,-455.04912,-455.048176,-455.09209,31.43,-1584.36609865,-1594.0441699571,-1603.5270859651,-1469.1435235791 -gdb_130455,[NH3+]CCC1=NOC([O-])=N1,3.36076,1.11718,0.87045,7.7775,67.13,-0.2418,0.0063,0.2481,1279.2796,0.126168,-471.22915,-471.221074,-471.22013,-471.262265,29.842,-1543.3019096901,-1552.453500946,-1561.3434209491,-1433.7030702771 -gdb_130456,[NH3+]CCC1=NOC=C1[O-],3.06867,1.28668,0.95259,5.1658,71.04,-0.2096,0.0056,0.2152,1198.1999,0.137862,-455.135915,-455.127949,-455.127005,-455.168722,30.331,-1633.4002794191,-1643.5100769181,-1652.9929929261,-1517.2307932671 -gdb_130457,[NH3+]CCC1=NON=C1[O-],3.13839,1.30575,0.96459,7.604,66.98,-0.2449,-0.0217,0.2233,1168.5579,0.125941,-471.168547,-471.160804,-471.15986,-471.201178,29.137,-1505.272981763,-1514.633533516,-1523.5234535191,-1395.3704279941 -gdb_130458,[NH3+]CCN=C1[N-]N=CO1,3.50437,1.16304,0.92103,3.1688,72.44,-0.2026,0.0154,0.2181,1242.8142,0.138165,-451.316956,-451.308742,-451.307798,-451.350304,30.184,-1586.130026449,-1596.083574207,-1605.566490215,-1469.9398325 -gdb_130459,[NH3+]CCN=C1[N-]N=NO1,3.50047,1.18399,0.92636,6.1273,69.33,-0.2283,-0.0287,0.1996,1213.8541,0.125218,-467.324557,-467.316474,-467.31553,-467.357736,29.449,-1442.295551014,-1451.4421221981,-1460.3320422011,-1332.376682011 -gdb_130460,[NH3+]CCOC1=CN=N[N-]1,3.63294,1.12893,0.89356,7.6118,71.16,-0.2228,0.025,0.2478,1263.8502,0.138358,-451.302781,-451.294632,-451.293688,-451.33619,29.91,-1577.235086374,-1587.229422217,-1596.712338225,-1461.083170474 -gdb_130461,[NH3+]CCOC1=NC=N[N-]1,3.69547,1.13528,0.9017,8.8616,70.44,-0.2249,0.0432,0.2681,1255.6404,0.138517,-451.323832,-451.315704,-451.31476,-451.357219,29.869,-1590.444778333,-1600.452291865,-1609.935207873,-1474.279057235 -gdb_130462,c1cc-2cnocc2c1,4.05007,1.61977,1.15703,1.8401,81.82,-0.2144,-0.0608,0.1536,969.1244,0.1039,-399.555025,-399.548954,-399.54801,-399.585338,24.596,-1554.8518403441,-1563.486364184,-1571.190292177,-1457.7379199951 -gdb_130463,O1C=C2C=CC=C2N=N1,2.45908,1.79057,1.03612,3.171,84.29,-0.2345,-0.082,0.1525,1047.955,0.089521,-415.626068,-415.618704,-415.61776,-415.65819,26.831,-1450.827790887,-1457.761765337,-1464.872697325,-1361.2264082861 -gdb_130464,c1ccc2c(c1)con2,3.96568,1.65145,1.16592,3.077,77.92,-0.2228,-0.0617,0.1611,963.8708,0.104843,-399.58661,-399.580732,-399.579788,-399.616727,24.043,-1574.6717121091,-1583.4273451861,-1591.131273179,-1477.4347999961 -gdb_130465,c1cc2conc2nc1,4.0174,1.71505,1.20193,4.9534,73.64,-0.2441,-0.0794,0.1646,926.5183,0.09321,-415.63242,-415.626719,-415.625775,-415.662436,22.897,-1454.8137280551,-1462.791249972,-1469.90218196,-1363.8908115 -gdb_130466,O1C=C2C=CN=C2C=N1,4.11191,1.66595,1.1856,2.5764,76.08,-0.2377,-0.0779,0.1599,934.6295,0.092446,-415.608408,-415.602539,-415.601595,-415.638589,23.377,-1439.745981947,-1447.618082352,-1454.72901434,-1348.9266043771 -gdb_130467,O1C=C2C=CN=C2N=N1,2.45807,1.85045,1.05571,2.112,79.03,-0.2524,-0.0985,0.1539,1016.6536,0.077901,-431.678549,-431.671337,-431.670393,-431.710624,25.666,-1335.155919372,-1341.296094937,-1347.81403092,-1251.902417815 -gdb_130468,c1cncc2c1con2,4.11673,1.65637,1.18114,3.1158,73.31,-0.239,-0.0796,0.1594,936.0919,0.093114,-415.629119,-415.623367,-415.622423,-415.659203,22.98,-1452.742320846,-1460.687839804,-1467.798771792,-1361.862074903 -gdb_130469,O1C=C2C=NC=C2C=N1,4.17236,1.61339,1.16348,1.1661,76.14,-0.2278,-0.0781,0.1497,945.5729,0.092283,-415.602059,-415.596107,-415.595162,-415.632362,23.514,-1435.761927306,-1443.5819444641,-1450.692248943,-1345.019105834 -gdb_130470,O1C=C2C=NC=C2N=N1,2.42971,1.80552,1.03581,1.2399,78.1,-0.2517,-0.0962,0.1556,1029.4336,0.07805,-431.677395,-431.670169,-431.669225,-431.709526,25.662,-1334.431773986,-1340.563164425,-1347.081100408,-1251.213412933 -gdb_130471,c1cncc2c1noc2,4.1155,1.65444,1.18005,1.6536,73.02,-0.2433,-0.0781,0.1651,936.3662,0.093183,-415.631424,-415.625669,-415.624725,-415.661515,22.961,-1454.188729091,-1462.132365522,-1469.24329751,-1363.3128757111 -gdb_130472,c1c2conc2ncn1,4.17825,1.71686,1.21685,3.9343,68.39,-0.2666,-0.0958,0.1707,899.501,0.081456,-431.679927,-431.674317,-431.673373,-431.709946,21.915,-1336.0206267741,-1343.166071757,-1349.6840077401,-1251.476966713 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-gdb_130521,c1ccc2c(c1)nno2,4.01229,1.69696,1.19257,3.7382,73.13,-0.2596,-0.0664,0.1932,932.1506,0.0924,-415.645863,-415.640027,-415.639083,-415.675939,23.522,-1463.249331542,-1471.142139744,-1478.253071732,-1372.364065527 -gdb_130522,c1cc2c(nc1)nno2,4.04476,1.75647,1.22465,4.2324,69.37,-0.2728,-0.0843,0.1885,898.2152,0.080338,-431.69135,-431.685553,-431.684609,-431.721423,22.791,-1343.188662081,-1350.216762881,-1356.734698864,-1258.678887506 -gdb_130523,c1cncc2c1onn2,4.13932,1.70174,1.20596,1.9525,68.57,-0.2796,-0.0807,0.1988,905.8907,0.080548,-431.690173,-431.684379,-431.683435,-431.720273,22.672,-1342.450083988,-1349.480067315,-1355.998003298,-1257.957252156 -gdb_130524,c1cncc2c1nno2,4.16451,1.70128,1.20785,1.761,68.42,-0.2732,-0.0864,0.1868,904.9685,0.080641,-431.686647,-431.680942,-431.679998,-431.716678,22.466,-1340.237487254,-1347.3233188821,-1353.841254865,-1255.701357301 -gdb_130525,c1c2c(ncn1)nno2,4.20232,1.75914,1.24004,1.9198,64.41,-0.2858,-0.1042,0.1816,871.8091,0.06844,-447.734857,-447.729136,-447.728192,-447.764933,21.889,-1221.8855248,-1228.072136031,-1233.997076009,-1143.755006719 -gdb_130526,c1cc2c(nc1)onn2,4.08087,1.76407,1.23165,4.1775,68.64,-0.2786,-0.084,0.1947,894.3361,0.080899,-431.692888,-431.687255,-431.686311,-431.722842,22.272,-1344.153770923,-1351.284783199,-1357.802719182,-1259.569322777 -gdb_130527,c1cnc2c(n1)nno2,4.10433,1.82492,1.26324,3.3146,65.35,-0.2842,-0.1063,0.1779,861.9935,0.068508,-447.733711,-447.728089,-447.727145,-447.763675,21.724,-1221.166399486,-1227.415134108,-1233.340074086,-1142.965600397 -gdb_130528,c1c2c(ncn1)onn2,4.21823,1.76804,1.24585,1.8806,63.76,-0.2853,-0.0987,0.1866,868.5198,0.068927,-447.739368,-447.733749,-447.732805,-447.769368,21.532,-1224.716217899,-1230.966835048,-1236.891775026,-1146.538009134 -gdb_130529,O1N=NC2=CC=CC2=N1,3.8764,1.74024,1.20105,3.6981,75.86,-0.2498,-0.105,0.1448,913.6122,0.07765,-431.59131,-431.58489,-431.583946,-431.621998,24.611,-1280.412661721,-1287.049824414,-1293.567760397,-1196.288805181 -gdb_130530,O1N=NC2=CC=NC2=N1,3.9942,1.79263,1.23731,3.4829,69.7,-0.2748,-0.1236,0.1512,876.4574,0.066381,-447.641799,-447.635758,-447.634814,-447.672128,23.125,-1163.490792278,-1169.476600629,-1175.401540607,-1085.519033974 -gdb_130531,O1N=NC2=CN=CC2=N1,3.73136,1.73389,1.1838,1.2998,73.61,-0.2599,-0.1185,0.1414,905.3524,0.065737,-447.635834,-447.629364,-447.628419,-447.66669,24.016,-1159.747701093,-1165.464308083,-1171.388620552,-1082.106640032 -gdb_130532,c1cnc-2nnonc12,3.97028,1.79455,1.23592,2.8536,69.72,-0.2728,-0.1267,0.1461,877.8162,0.066045,-447.639065,-447.63287,-447.631926,-447.669564,23.438,-1161.775182672,-1167.664354637,-1173.589294615,-1083.910100898 -gdb_130533,c1nc-2nnonc2n1,4.06848,1.84732,1.27046,0.99,63.61,-0.292,-0.1453,0.1467,842.9842,0.054861,-463.692568,-463.686733,-463.685789,-463.722753,21.938,-1046.744625355,-1051.970520307,-1057.30246428,-975.059879722 -gdb_130534,c1cc-2cnnoc2c1,4.00119,1.67965,1.18303,2.9164,78.9,-0.2142,-0.1036,0.1106,938.8504,0.089786,-415.577706,-415.571266,-415.570322,-415.608323,25.344,-1420.480200629,-1427.993993395,-1435.104925383,-1329.934416983 -gdb_130535,c1cnc-2onncc12,3.78476,1.63713,1.1428,4.1808,77.85,-0.2507,-0.1276,0.1231,953.8145,0.074446,-431.613869,-431.607826,-431.606882,-431.644077,24.601,-1294.568637252,-1301.442370838,-1307.960306821,-1210.143576392 -gdb_130536,c1c-2cnnoc2cn1,4.15548,1.67069,1.19161,2.1326,72.13,-0.2298,-0.1259,0.1038,914.875,0.078219,-431.617399,-431.61119,-431.610246,-431.6479,24.101,-1296.783744022,-1303.5533111141,-1310.071247097,-1212.542543299 -gdb_130537,O1N=NC=C2N=CC=C12,3.89331,1.34102,0.99745,1.4009,79.86,-0.2237,-0.1104,0.1133,1065.5592,0.076953,-431.659322,-431.651941,-431.650997,-431.69146,26.736,-1323.090803829,-1329.124930373,-1335.642866356,-1239.876835339 -gdb_130538,O1N=NC=C2N=CN=C12,3.96298,1.36606,1.01588,3.7035,74.47,-0.2521,-0.1234,0.1287,1031.6933,0.06579,-447.725422,-447.718295,-447.717351,-447.757411,25.292,-1215.964977385,-1221.269310962,-1227.19425094,-1139.034884021 -gdb_130539,C#CC(=O)c1ccn[nH]1,3.54269,1.28296,0.94187,2.3477,75.26,-0.2651,-0.0835,0.1815,1138.7289,0.090137,-415.605991,-415.598425,-415.597481,-415.63858,27.497,-1438.2292926941,-1445.0365103261,-1452.147442314,-1348.920956796 -gdb_130540,C#CC(=O)c1ccno1,3.62333,1.28718,0.94978,0.5318,71.41,-0.283,-0.0973,0.1857,1120.8611,0.076655,-435.451145,-435.443667,-435.442723,-435.483845,26.649,-1353.3329725751,-1359.306858255,-1365.824794238,-1270.8318543091 -gdb_130541,C#CC(=O)c1cnno1,3.73265,1.26741,0.94615,2.0665,67.16,-0.2977,-0.1127,0.185,1105.4402,0.064071,-451.489373,-451.481909,-451.480965,-451.522183,26.153,-1228.7172152831,-1233.810705836,-1239.7356458141,-1152.662496974 -gdb_130542,C#CC(=O)c1c[nH]nc1,3.65972,1.21316,0.91113,2.0266,73.53,-0.261,-0.0666,0.1944,1167.9801,0.090255,-415.607158,-415.599574,-415.59863,-415.639841,27.524,-1438.9615956971,-1445.7575181671,-1452.868450155,-1349.712245645 -gdb_130543,C#CC(=O)c1cnoc1,3.68764,1.20485,0.90814,3.2839,69.04,-0.2804,-0.0829,0.1975,1155.5938,0.076773,-435.453474,-435.445996,-435.445052,-435.486162,26.697,-1354.7944410361,-1360.7683267161,-1367.286262699,-1272.285792662 -gdb_130544,C#CC(=O)c1conn1,3.70276,1.23919,0.92846,0.4792,66.57,-0.2855,-0.0916,0.1939,1122.5035,0.0637,-451.493135,-451.485536,-451.484592,-451.525924,26.67,-1231.0779041411,-1236.0866809791,-1242.011620957,-1155.010008143 -gdb_130545,C#CC(=O)c1ncno1,3.6847,1.31728,0.97037,2.1199,65.95,-0.296,-0.112,0.184,1086.9676,0.064977,-451.506481,-451.499135,-451.498191,-451.539274,25.543,-1239.4526392551,-1244.62017587,-1250.545115848,-1163.387253293 -gdb_130546,C#CC(=O)c1cc[nH]n1,3.69559,1.24605,0.93185,4.4792,73.88,-0.2608,-0.0645,0.1963,1153.3484,0.090042,-415.605359,-415.597771,-415.596827,-415.637996,27.653,-1437.8327070061,-1444.6261194401,-1451.7370514281,-1348.55449154 -gdb_130547,C#CC(=O)c1nc[nH]n1,3.75742,1.27517,0.95207,5.5603,69.03,-0.2667,-0.0738,0.1929,1118.5919,0.078368,-431.660267,-431.652839,-431.651894,-431.69293,26.447,-1323.683799834,-1329.688433455,-1336.2057419291,-1240.799273569 -gdb_130548,C#CC(=O)c1cn[nH]n1,3.78626,1.23752,0.93268,3.125,69.28,-0.2749,-0.0791,0.1958,1133.5537,0.078532,-431.644436,-431.637013,-431.636069,-431.67706,26.369,-1313.749704855,-1319.757476021,-1326.275412004,-1230.8407057391 -gdb_130549,C#CC(=O)c1ccon1,3.71784,1.24197,0.93097,1.5043,69,-0.2809,-0.0867,0.1942,1138.527,0.076661,-435.450219,-435.442743,-435.441799,-435.482922,26.728,-1352.751899241,-1358.7270399391,-1365.244975922,-1270.252663502 -gdb_130550,C#CC(=O)c1ncon1,3.78424,1.26852,0.95005,2.4338,64.34,-0.2866,-0.096,0.1906,1105.113,0.065036,-451.507502,-451.500169,-451.499225,-451.540254,25.574,-1240.093325944,-1245.269020176,-1251.193960154,-1164.0022121131 -gdb_130551,C#CC(=O)c1cnon1,3.7956,1.22904,0.92841,1.5797,65.11,-0.2966,-0.1041,0.1925,1123.4021,0.064475,-451.472341,-451.464969,-451.464025,-451.505048,25.843,-1218.029481995,-1223.180703376,-1229.105643354,-1141.9101302591 -gdb_130552,C#CC(=O)c1nnon1,3.81798,1.25932,0.94697,3.1291,61.53,-0.303,-0.1146,0.1884,1091.6504,0.051695,-467.509432,-467.502043,-467.501099,-467.542251,25.496,-1092.7002469701,-1096.9516204451,-1102.2835644181,-1023.028550209 -gdb_130553,C#CC(=O)n1cccn1,3.72252,1.33898,0.98476,1.7248,74.89,-0.2667,-0.0726,0.1942,1103.445,0.089661,-415.608532,-415.601096,-415.600152,-415.640919,27.133,-1439.8237930631,-1446.712586865,-1453.823518853,-1350.388700347 -gdb_130554,C#CC(=O)n1ccnn1,3.73272,1.3471,0.98987,0.8339,69.97,-0.2805,-0.0903,0.1902,1081.2498,0.077297,-431.639644,-431.632278,-431.631334,-431.672088,26.322,-1310.742681727,-1316.7862209061,-1323.304156889,-1227.720730991 -gdb_130555,C#CC(=O)n1cncn1,3.81334,1.33055,0.98638,1.9921,69.19,-0.2898,-0.0881,0.2018,1082.5965,0.078174,-431.66605,-431.658744,-431.657799,-431.698475,25.927,-1327.312684381,-1333.3938741001,-1339.911182574,-1244.278810974 -gdb_130556,C#CC(=O)n1cnnc1,3.75816,1.30233,0.96717,4.7159,68.04,-0.2754,-0.095,0.1803,1095.2115,0.077653,-431.655419,-431.648054,-431.647109,-431.687902,26.257,-1320.641636202,-1326.68580289,-1333.203111364,-1237.6441583171 -gdb_130557,C#CC(=O)n1cnnn1,3.7989,1.33844,0.98973,3.3358,65.01,-0.3049,-0.1061,0.1988,1063.295,0.065181,-447.677391,-447.670113,-447.669169,-447.709891,25.399,-1185.825092606,-1191.034672324,-1196.959612302,-1109.215656341 -gdb_130558,C#CC(=O)n1nccn1,3.76925,1.36631,1.0028,3.3885,71.05,-0.29,-0.0838,0.2062,1073.4169,0.077799,-431.642377,-431.635072,-431.634128,-431.674804,26.041,-1312.457663824,-1318.539481052,-1325.057417035,-1229.4250454351 -gdb_130559,C#CC(=O)n1ncnn1,3.78815,1.37201,1.00721,1.5701,66.04,-0.3021,-0.1032,0.1989,1052.3054,0.065499,-447.676649,-447.669421,-447.668476,-447.709136,25.186,-1185.359480928,-1190.600436096,-1196.5247485651,-1108.741887046 -gdb_130560,C#CC(=O)n1nnnn1,3.84424,1.36118,1.00524,4.3731,61.73,-0.3227,-0.1226,0.2001,1037.1789,0.052451,-463.693658,-463.686442,-463.685498,-463.72628,24.69,-1047.428610165,-1051.787915188,-1057.1198591611,-977.273103965 -gdb_130561,c1cn[nH]c1C(=O)C#N,3.54569,1.29514,0.94863,2.5665,70.31,-0.2864,-0.1097,0.1767,1110.3816,0.079469,-431.705327,-431.69805,-431.697106,-431.737776,25.71,-1351.9593553741,-1358.0587428541,-1364.576678837,-1268.940542183 -gdb_130562,c1cnoc1C(=O)C#N,3.67921,1.28409,0.95187,4.5079,66.35,-0.3054,-0.1253,0.18,1097.7434,0.066001,-451.548305,-451.541132,-451.540188,-451.580817,24.867,-1265.6975756711,-1270.9736713431,-1276.898611321,-1189.4558596801 -gdb_130563,c1c(onn1)C(=O)C#N,3.7918,1.26283,0.94733,2.4584,62.04,-0.3224,-0.1417,0.1807,1083.1835,0.053357,-467.584609,-467.577442,-467.576497,-467.617231,24.416,-1139.874491063,-1144.265171536,-1149.596488,-1070.079175029 -gdb_130564,c1c(cn[nH]1)C(=O)C#N,3.67271,1.21917,0.91533,5.3919,68.43,-0.2847,-0.0927,0.192,1141.1362,0.079699,-431.70834,-431.701074,-431.70013,-431.74086,25.639,-1353.8500399911,-1359.9563300701,-1366.474266053,-1270.8757799391 -gdb_130565,c1c(con1)C(=O)C#N,3.68434,1.21492,0.91364,1.4842,64.1,-0.3086,-0.1099,0.1987,1127.3657,0.066132,-451.552662,-451.545479,-451.544535,-451.585192,24.902,-1268.431632384,-1273.701452966,-1279.626392944,-1192.2012115551 -gdb_130566,c1c(nno1)C(=O)C#N,3.74044,1.23651,0.9293,3.7665,61.7,-0.3169,-0.1194,0.1976,1100.1038,0.052865,-467.59057,-467.583185,-467.582241,-467.623251,25.081,-1143.6150722121,-1147.8689557231,-1153.200899696,-1073.856779209 -gdb_130567,c1nc(on1)C(=O)C#N,3.74301,1.31377,0.97245,2.8012,61.03,-0.329,-0.1419,0.187,1064.1902,0.054259,-467.601622,-467.594571,-467.593627,-467.634195,23.812,-1150.5503016801,-1155.013773197,-1160.3457171701,-1080.724237705 -gdb_130568,c1c[nH]nc1C(=O)C#N,3.71821,1.2517,0.93645,6.9025,68.78,-0.285,-0.091,0.1941,1126.5303,0.079546,-431.706805,-431.699548,-431.698604,-431.739242,25.738,-1352.886813676,-1358.998751336,-1365.516687319,-1269.860470377 -gdb_130569,c1[nH]nc(n1)C(=O)C#N,3.78417,1.2802,0.95658,6.8662,64.03,-0.2996,-0.1017,0.1979,1092.1963,0.067812,-447.76056,-447.753451,-447.752507,-447.792999,24.587,-1238.014388627,-1243.330017366,-1249.254957344,-1161.3666743131 -gdb_130570,c1c(n[nH]n1)C(=O)C#N,3.81334,1.2409,0.93624,4.2921,64.22,-0.3065,-0.1066,0.1998,1107.9338,0.067944,-447.743852,-447.736749,-447.735804,-447.776284,24.516,-1227.529968255,-1232.849362048,-1238.773674517,-1150.877861378 -gdb_130571,c1conc1C(=O)C#N,3.7615,1.24193,0.93366,5.272,63.86,-0.3043,-0.1149,0.1893,1114.1525,0.066062,-451.548204,-451.54104,-451.540096,-451.580701,24.912,-1265.634197262,-1270.9159405151,-1276.840880493,-1189.383068636 -gdb_130572,c1nc(no1)C(=O)C#N,3.83171,1.26785,0.95264,4.4146,59.25,-0.3207,-0.1253,0.1954,1081.0647,0.054396,-467.604358,-467.597331,-467.596387,-467.636874,23.796,-1152.267166304,-1156.745698037,-1162.07764201,-1082.405334316 -gdb_130573,c1c(non1)C(=O)C#N,3.84145,1.22714,0.93004,2.7766,60.04,-0.3298,-0.1329,0.1969,1100.1624,0.053793,-467.568095,-467.561024,-467.56008,-467.600608,24.086,-1129.511807437,-1133.962728774,-1139.2946727471,-1059.648092922 -gdb_130574,C(#N)C(=O)c1nnon1,3.86333,1.25687,0.94834,1.347,56.59,-0.337,-0.1438,0.1931,1068.8684,0.040937,-483.603998,-483.596882,-483.595938,-483.636599,23.844,-1003.43709172,-1006.970594899,-1011.709542867,-940.005971964 -gdb_130575,c1cnn(c1)C(=O)C#N,3.74053,1.34764,0.99071,4.9452,69.74,-0.288,-0.0983,0.1897,1076.6789,0.079081,-431.706376,-431.699257,-431.698313,-431.738562,25.322,-1352.617612315,-1358.816146217,-1365.3340822,-1269.4337642571 -gdb_130576,c1cn(nn1)C(=O)C#N,3.76658,1.35099,0.99434,4.4486,64.99,-0.3022,-0.1174,0.1848,1056.4974,0.066597,-447.734655,-447.727592,-447.726647,-447.766897,24.59,-1221.758767982,-1227.1032621351,-1233.027574604,-1144.987434395 -gdb_130577,c1ncn(n1)C(=O)C#N,3.83682,1.33671,0.99134,2.4105,64.11,-0.3123,-0.1153,0.197,1056.9627,0.067487,-447.761578,-447.754574,-447.75363,-447.79381,24.185,-1238.653192789,-1244.034709973,-1249.959649951,-1161.8755841121 -gdb_130578,c1nncn1C(=O)C#N,3.76466,1.31014,0.97191,1.4382,63.07,-0.2951,-0.1227,0.1724,1069.5068,0.066852,-447.74963,-447.742545,-447.741601,-447.781952,24.577,-1231.155715257,-1236.486404212,-1242.41134419,-1154.43458239 -gdb_130579,c1nnnn1C(=O)C#N,3.8393,1.33967,0.99313,2.9476,60.03,-0.3286,-0.1347,0.1938,1039.6996,0.05439,-463.769844,-463.762855,-463.76191,-463.802154,23.729,-1095.236010839,-1099.737760405,-1105.069076869,-1024.884721831 -gdb_130580,c1cnn(n1)C(=O)C#N,3.79128,1.37504,1.00906,4.659,66,-0.315,-0.1106,0.2044,1046.6781,0.0672,-447.739109,-447.732125,-447.731181,-447.771297,24.246,-1224.553693068,-1229.947760432,-1235.87270041,-1147.7484739951 -gdb_130581,c1nnn(n1)C(=O)C#N,3.82773,1.37578,1.01203,2.8739,61.11,-0.3261,-0.1315,0.1946,1027.4851,0.054777,-463.77021,-463.763287,-463.762342,-463.802456,23.474,-1095.465679133,-1100.008844293,-1105.340160757,-1025.074229549 -gdb_130582,C(#N)C(=O)n1nnnn1,3.89033,1.36214,1.00889,0.7842,56.82,-0.3478,-0.1525,0.1953,1013.5861,0.041642,-479.78426,-479.777337,-479.776392,-479.816642,23.049,-955.678009239,-959.331994146,-964.070314605,-891.749274846 -gdb_130583,O=C1C=C(ON=N1)C#C,2.04422,0.91435,0.64663,3.5743,66.46,-0.2676,-0.0683,0.1993,1564.8147,0.058235,-451.568553,-451.557471,-451.556527,-451.610939,32.713,-1278.4033779031,-1281.2265408941,-1287.1514808721,-1208.357685778 -gdb_130584,O=C1C=C(ON=N1)C#N,2.02698,0.92836,0.66578,3.8078,60.8,-0.2923,-0.0954,0.1969,1511.5929,0.04774,-467.66848,-467.65775,-467.656806,-467.710202,30.834,-1192.504298402,-1194.6591643081,-1199.9911082811,-1128.419314268 -gdb_130585,c1c2n(nnc1=O)CC2,4.23748,1.41236,1.0738,7.976,73.32,-0.2279,-0.0617,0.1662,1041.6563,0.102316,-432.837689,-432.830734,-432.82979,-432.869663,25.814,-1434.6750817181,-1442.753632584,-1450.457560577,-1337.98723998 -gdb_130586,c1c2c([nH]n1)C=CC2=O,3.55152,1.64958,1.1264,4.2415,71.98,-0.2327,-0.0901,0.1426,972.0394,0.092986,-415.638213,-415.631956,-415.631012,-415.668887,24.373,-1458.4488876921,-1466.0775146051,-1473.188446593,-1367.938872059 -gdb_130587,c1c2c(on1)C=CC2=O,3.58032,1.6516,1.13023,2.2291,67.51,-0.2511,-0.109,0.1421,955.9628,0.079464,-435.484636,-435.47848,-435.477536,-435.515289,23.624,-1374.3488764941,-1381.152329072,-1387.670265055,-1290.563247305 -gdb_130588,O=C1C=CC2=C1N=NO2,2.20327,1.97043,1.04018,2.0539,72.68,-0.2638,-0.101,0.1628,1013.0189,0.065812,-451.572779,-451.565637,-451.564693,-451.604836,25.496,-1281.0552309371,-1286.3507793881,-1292.275719366,-1204.5279983511 -gdb_130589,c1c2c([nH]n1)C(=O)C=C2,3.50004,1.67932,1.13483,1.5366,71.87,-0.2309,-0.0942,0.1367,967.504,0.093021,-415.63643,-415.63016,-415.629216,-415.667149,24.312,-1457.3300391451,-1464.9505084411,-1472.061440429,-1366.8482614171 -gdb_130590,C1=CC(=O)c2c1nn[nH]2,3.58687,1.68662,1.14719,1.3794,67.25,-0.2468,-0.1079,0.1389,943.1954,0.080594,-431.667721,-431.661577,-431.660632,-431.698378,23.489,-1328.36125192,-1335.1716070971,-1341.688915571,-1244.217942601 -gdb_130591,c1c2c(on1)C(=O)C=C2,3.5093,1.69529,1.14308,4.3255,67.25,-0.2489,-0.1135,0.1354,950.3096,0.079405,-435.477369,-435.471186,-435.470241,-435.508073,23.628,-1369.7887685911,-1376.575278426,-1383.0925869,-1286.0351423611 -gdb_130592,O=C1C=CC2=C1ON=N2,3.56827,1.3435,0.97602,4.8347,75.55,-0.2424,-0.1026,0.1399,1066.822,0.065373,-451.557892,-451.550661,-451.549717,-451.590015,25.853,-1271.7135044541,-1276.953204604,-1282.878144582,-1195.2276874621 -gdb_130593,c1cnn2c1C=CC2=O,3.43325,1.85016,1.20226,4.6753,73.83,-0.2464,-0.0981,0.1482,928.0567,0.092503,-415.65509,-415.648939,-415.647995,-415.685709,23.879,-1469.039357085,-1476.7344999521,-1483.84543194,-1378.4948284571 -gdb_130594,c1c2n(nn1)C(=O)C=C2,3.51266,1.83104,1.20363,5.5064,69.36,-0.2669,-0.1155,0.1515,910.384,0.080185,-431.68473,-431.678675,-431.67773,-431.715318,23.059,-1339.0345525011,-1345.900755979,-1352.418064453,-1254.8479450611 -gdb_130595,c1nc2n(n1)C(=O)C=C2,3.52453,1.85955,1.2173,3.1015,67.34,-0.2656,-0.1152,0.1504,902.6985,0.080882,-431.709932,-431.703911,-431.702966,-431.740533,22.801,-1354.849034319,-1361.7365731031,-1368.253881577,-1270.6705844961 -gdb_130596,c1cnn2c1C(=O)C=C2,3.64982,1.71764,1.16798,1.5685,73.77,-0.2446,-0.0982,0.1464,947.5309,0.092376,-415.644047,-415.637853,-415.636909,-415.674723,23.987,-1462.109775198,-1469.7779351781,-1476.888867166,-1371.601014583 -gdb_130597,c1nc2n(n1)C=CC2=O,3.66778,1.76704,1.19252,3.515,67.76,-0.2619,-0.116,0.1459,917.8051,0.080619,-431.694246,-431.688177,-431.687233,-431.724862,22.967,-1345.005928145,-1351.863346497,-1358.38128248,-1260.836890957 -gdb_130598,c1c2n(nn1)C=CC2=O,3.71949,1.70871,1.17084,2.6708,69.1,-0.2756,-0.1146,0.161,928.4692,0.080231,-431.674631,-431.668577,-431.667633,-431.705217,23.048,-1332.69733911,-1339.564170097,-1346.08210608,-1248.509476652 -gdb_130599,C#Cc1c(=O)cc[nH]n1,3.08984,1.54563,1.03026,5.0357,78.63,-0.2309,-0.0569,0.174,1060.038,0.090186,-415.598381,-415.591001,-415.590057,-415.630318,27.939,-1433.453949204,-1440.37788351,-1447.488815498,-1343.7364774381 -gdb_130600,C#Cc1c(=O)ccon1,3.09242,1.55054,1.03273,1.9444,72.93,-0.2569,-0.0792,0.1778,1043.5885,0.076528,-435.437957,-435.430652,-435.429708,-435.469952,27.141,-1345.057383883,-1351.13982862,-1357.657764603,-1262.113871772 -gdb_130601,c1conc(c1=O)C#N,3.08002,1.56513,1.03778,5.9834,66.52,-0.2796,-0.1057,0.1739,1018.1255,0.066113,-451.536713,-451.529765,-451.528821,-451.568493,25.14,-1258.4234913431,-1263.84077654,-1269.765716518,-1181.7224387641 -gdb_130602,c1concc(=O)c1=O,2.7193,1.68217,1.03927,3.4758,67.75,-0.2635,-0.1122,0.1512,1024.1331,0.07685,-472.58847,-472.581203,-472.580259,-472.621889,25.917,-1302.829793237,-1308.9354558071,-1315.4533917901,-1220.5238302701 -gdb_130603,O=C1C=CON=NC1=O,3.54932,0.8623,0.71121,4.456,56,-0.2675,-0.1129,0.1546,1428.9005,0.061177,-488.758762,-488.749074,-488.74813,-488.800256,28.841,-1261.085384521,-1264.782667549,-1270.7076075271,-1190.2239306961 -gdb_130604,c1c(=O)cnn2c1CC2,4.14911,1.38789,1.05397,6.1058,77.69,-0.2217,-0.0381,0.1836,1071.268,0.115278,-416.817196,-416.810353,-416.809409,-416.848611,26.219,-1570.419711125,-1579.4577232521,-1587.75464725,-1467.0037178891 -gdb_130605,c1c(=O)nc2n(n1)CC2,4.13159,1.45862,1.09308,6.2481,72.36,-0.2385,-0.0578,0.1807,1027.2016,0.103422,-432.875506,-432.868727,-432.867783,-432.907121,25.276,-1458.405589571,-1466.594582021,-1474.298510014,-1361.492472102 -gdb_130606,C#Cc1cc(=O)cn[nH]1,3.70882,1.22639,0.92163,5.3711,79.01,-0.2326,-0.0611,0.1715,1159.2957,0.090241,-415.59976,-415.59238,-415.591436,-415.631718,27.857,-1434.319284115,-1441.243218421,-1448.354150409,-1344.614990038 -gdb_130607,c1c(=O)cn[nH]c(=O)n1,3.30254,1.45863,1.06552,1.9248,67.78,-0.2717,-0.1162,0.1555,1023.3611,0.078615,-468.810591,-468.803534,-468.802589,-468.842754,25.611,-1281.337609987,-1287.574421938,-1294.091730412,-1197.88330555 -gdb_130608,C#Cc1c[nH]ncc1=O,3.12647,1.48456,1.00659,5.1354,78.67,-0.2286,-0.0558,0.1728,1076.4602,0.090388,-415.600959,-415.593569,-415.592625,-415.632925,27.875,-1435.071667406,-1441.989326622,-1449.10025861,-1345.3723934011 -gdb_130609,C#Cc1cc(=O)cno1,3.73811,1.2396,0.9309,3.1048,75.71,-0.2565,-0.0829,0.1736,1137.9328,0.07645,-435.440243,-435.432945,-435.432001,-435.472243,27.079,-1346.491869457,-1352.578706757,-1359.09664274,-1263.551494891 -gdb_130610,c1c(=O)cnoc1C#N,3.71877,1.24574,0.93315,1.2119,68.55,-0.2786,-0.1077,0.1709,1111.3217,0.065898,-451.536752,-451.529772,-451.528828,-451.568603,25.179,-1258.447964194,-1263.845169103,-1269.770109081,-1181.791464754 -gdb_130611,C#Cc1nc(=O)cno1,3.73943,1.30533,0.96757,3.1033,69.78,-0.2695,-0.0917,0.1778,1090.0139,0.064585,-451.495772,-451.48853,-451.487586,-451.528038,26.058,-1232.732645374,-1237.965442925,-1243.8903829031,-1156.336562169 -gdb_130612,c1c(=O)nc(on1)C#N,3.72795,1.30903,0.96883,2.787,63.03,-0.294,-0.1179,0.1761,1065.4804,0.053917,-467.58984,-467.582901,-467.581957,-467.621957,24.27,-1143.156990642,-1147.690743167,-1153.02268714,-1073.044782563 -gdb_130613,c1c(=O)cnoc(=O)n1,3.07006,1.57111,1.18168,2.4144,61.89,-0.2916,-0.1332,0.1584,956.1544,0.064582,-488.652409,-488.645349,-488.644405,-488.684584,25.19,-1194.347919844,-1199.694296524,-1205.619236502,-1117.638709648 -gdb_130614,C#Cc1concc1=O,3.11608,1.48495,1.00569,2.3598,73.43,-0.2544,-0.0773,0.1771,1063.1273,0.076646,-435.441003,-435.433685,-435.432741,-435.473021,27.128,-1346.9687762971,-1353.0430634171,-1359.5609994001,-1264.0396968931 -gdb_130615,c1c(=O)c(con1)C#N,3.09457,1.4984,1.00957,3.8522,66.62,-0.2827,-0.0981,0.1846,1037.432,0.06633,-451.542333,-451.535384,-451.534439,-451.574159,25.028,-1261.950091923,-1267.366749611,-1273.29106208,-1185.2779047581 -gdb_130616,c1c(=O)c(=O)ncon1,2.57892,1.79342,1.21842,3.0275,61.07,-0.2687,-0.1119,0.1568,937.693,0.064435,-488.649577,-488.642335,-488.641391,-488.682139,25.359,-1192.5708143561,-1197.802984398,-1203.727924376,-1116.104450143 -gdb_130617,C#Cc1c(=O)cnon1,3.17301,1.52743,1.03108,0.9106,70.03,-0.2703,-0.1018,0.1685,1028.963,0.063796,-451.444182,-451.436924,-451.43598,-451.476237,26.563,-1200.359456064,-1205.582213471,-1211.507153449,-1123.83096846 -gdb_130618,c1c(=O)c(non1)C#N,3.15578,1.53986,1.03489,3.3272,63.55,-0.2938,-0.1263,0.1675,1004.5067,0.053256,-467.541082,-467.534161,-467.533216,-467.57293,24.659,-1112.56090682,-1117.105954507,-1122.437270971,-1042.27989882 -gdb_130619,c1c(=O)c(=O)cnon1,2.6901,1.71611,1.04773,0.7936,64.96,-0.2839,-0.1337,0.1502,1002.5021,0.063403,-488.589334,-488.582014,-488.581069,-488.622741,25.826,-1154.767789669,-1159.951014009,-1165.875326478,-1078.831670561 -gdb_130620,O=C1C=NON=NC1=O,1.97863,1.16265,1.13542,2.7801,52.34,-0.2778,-0.1443,0.1335,1137.4377,0.048795,-504.763168,-504.75372,-504.752776,-504.801988,28.234,-1115.246017831,-1118.204722766,-1123.536666739,-1049.083978907 -gdb_130621,c1c2c([nH]n1)CC(=O)C2,4.77662,1.25152,1.00399,1.4938,71.18,-0.2382,-0.0285,0.2096,1094.5394,0.115757,-416.8535,-416.846686,-416.845742,-416.885043,26.348,-1593.2007978611,-1602.257007749,-1610.553931747,-1489.8651257771 -gdb_130622,c1c2c(on1)CC(=O)C2,4.79704,1.26172,1.01148,1.3672,67.64,-0.2573,-0.0416,0.2157,1074.21,0.102398,-436.703029,-436.69638,-436.695436,-436.734467,25.429,-1511.0498296171,-1519.321025746,-1527.024953739,-1414.3858332211 -gdb_130623,C1c2c(nn[nH]2)CC1=O,4.82188,1.27655,1.02212,3.4433,67.52,-0.2543,-0.0395,0.2148,1062.6616,0.10339,-432.887723,-432.881061,-432.880117,-432.919135,25.489,-1466.0718670241,-1474.3342780271,-1482.03820602,-1369.0313652281 -gdb_130624,C1c2c(onn2)CC1=O,4.76148,1.28567,1.02519,1.585,64.88,-0.2668,-0.0592,0.2077,1045.8966,0.089086,-452.744183,-452.737275,-452.736331,-452.775813,25.73,-1388.2701636591,-1395.4896547041,-1402.6005866921,-1298.1040229581 -gdb_130625,c1c2c([nH]n1)CC(=O)N2,5.10742,1.27279,1.02537,1.5352,68.55,-0.2105,-0.0024,0.2081,1060.53,0.104679,-432.914897,-432.908101,-432.907157,-432.946182,26.167,-1483.12379659,-1491.302121387,-1499.00604938,-1386.0036011511 -gdb_130626,c1c2c(on1)CC(=O)N2,5.12854,1.28208,1.03227,1.6748,64.99,-0.2277,-0.0302,0.1975,1040.7819,0.091113,-452.761615,-452.754918,-452.753974,-452.792965,25.308,-1399.2089005471,-1406.560795991,-1413.6717279791,-1308.867057326 -gdb_130627,C1c2c(nn[nH]2)NC1=O,5.15224,1.30349,1.04707,3.1136,64.88,-0.226,-0.0204,0.2056,1026.9451,0.092436,-448.950406,-448.943808,-448.942863,-448.98154,25.152,-1356.801842327,-1364.215233653,-1371.325538132,-1265.9642669961 -gdb_130628,C1c2c(nno2)NC1=O,5.12387,1.31171,1.05119,1.214,61.96,-0.2394,-0.0574,0.182,1009.5625,0.078198,-468.801873,-468.795125,-468.794181,-468.833247,25.143,-1275.866986525,-1282.297698757,-1288.81563474,-1191.917577487 -gdb_130629,c1c2c(on1)NC(=O)C2,5.0847,1.29401,1.03813,0.9859,65.47,-0.2292,-0.0202,0.209,1036.9035,0.091237,-452.767904,-452.761299,-452.760355,-452.799044,25.241,-1403.155304648,-1410.56493092,-1417.675862908,-1312.6816845371 -gdb_130630,O=C1CC2=C(N1)ON=N2,3.2586,1.29391,0.93154,1.5694,69.09,-0.2493,-0.0801,0.1692,1118.5272,0.078176,-468.857899,-468.850495,-468.849551,-468.890362,26.511,-1311.023805759,-1317.042872087,-1323.56080807,-1227.7577540221 -gdb_130631,c1c2c([nH]n1)NC(=O)C2,5.08387,1.27829,1.02794,1.976,68.7,-0.2119,0.0003,0.2122,1058.8268,0.104346,-432.915346,-432.908427,-432.907483,-432.946787,26.421,-1483.405548131,-1491.5066893211,-1499.210617314,-1386.3832440961 -gdb_130632,c1c2c([nH]n1)CC(=O)O2,5.11817,1.3103,1.05004,3.5419,64.04,-0.2347,-0.0193,0.2154,1028.102,0.09239,-452.785261,-452.778876,-452.777932,-452.816172,24.559,-1414.0469783611,-1421.5946566131,-1428.7055886011,-1323.429658689 -gdb_130633,c1c2c([nH]n1)CCC2=O,3.18375,1.61786,1.08709,4.7089,72.9,-0.2376,-0.0245,0.2131,1033.265,0.116515,-416.860456,-416.853663,-416.852719,-416.891969,25.992,-1597.5657504651,-1606.635138042,-1614.93206204,-1494.2112531111 -gdb_130634,c1c2c(on1)CCC2=O,3.21518,1.61879,1.09116,2.5631,68.98,-0.2533,-0.0399,0.2134,1016.2032,0.103028,-436.70923,-436.70257,-436.701626,-436.740662,25.198,-1514.9410129261,-1523.2053064561,-1530.909234449,-1418.273251476 -gdb_130635,O=C1CCC2=C1N=NO2,2.1115,1.88087,1.00708,1.9243,73.54,-0.2538,-0.0846,0.1692,1073.4975,0.08875,-452.784684,-452.776871,-452.775927,-452.818162,27.353,-1413.6849056681,-1420.336501068,-1427.447433056,-1324.678401599 -gdb_130636,c1c2c([nH]n1)C(=O)CC2,3.12979,1.65509,1.09717,2.0121,73.66,-0.2487,-0.0509,0.1978,1027.1614,0.116502,-416.858458,-416.851655,-416.850711,-416.889999,25.966,-1596.3119874831,-1605.3750999701,-1613.672023968,-1492.9750603811 -gdb_130637,c1c2c(on1)C(=O)CC2,3.14184,1.67054,1.10545,4.8633,69.82,-0.2601,-0.0731,0.1871,1009.222,0.103074,-436.70213,-436.695471,-436.694527,-436.733611,25.093,-1510.4856990261,-1518.750620065,-1526.454548058,-1413.8486855171 -gdb_130638,C1CC(=O)c2c1nno2,3.20584,1.6741,1.11488,3.885,66.31,-0.2739,-0.0931,0.1808,985.5366,0.090119,-452.741384,-452.734646,-452.733702,-452.772911,25.037,-1386.5137659681,-1393.839933543,-1400.950865531,-1296.2829918401 -gdb_130639,c1cnn2c1CCC2=O,3.09367,1.81027,1.15828,4.8741,73.5,-0.2551,-0.0366,0.2184,988.8007,0.116163,-416.870451,-416.863769,-416.862825,-416.901971,25.433,-1603.8377029201,-1612.9767439961,-1621.273667994,-1500.4875981291 -gdb_130640,c1c2n(nn1)C(=O)CC2,3.15388,1.79346,1.15962,6.0592,68.73,-0.2708,-0.0591,0.2116,970.8076,0.103761,-432.899567,-432.89295,-432.892006,-432.931143,24.681,-1473.5040836201,-1481.7947325281,-1489.498660521,-1376.5664933001 -gdb_130641,c1nc2n(n1)C(=O)CC2,3.17369,1.82041,1.17356,3.6202,68.28,-0.2799,-0.0505,0.2294,961.8112,0.104609,-432.930079,-432.923562,-432.922618,-432.961459,24.335,-1492.650638228,-1501.0040380361,-1508.707966029,-1395.5900561441 -gdb_130642,c1cnn2c1C(=O)CC2,3.2482,1.69227,1.12821,1.9306,74.54,-0.2554,-0.052,0.2034,1006.2064,0.116352,-416.860889,-416.854179,-416.853235,-416.892446,25.411,-1597.837461862,-1606.958932686,-1615.255856684,-1494.510574904 -gdb_130643,c1nc2n(n1)CCC2=O,3.26679,1.74126,1.15211,4.1198,69.66,-0.2668,-0.0676,0.1993,975.3165,0.104798,-432.915365,-432.908841,-432.907897,-432.946759,24.262,-1483.417470802,-1491.766478047,-1499.47040604,-1386.365673844 -gdb_130644,c1c2n(nn1)CCC2=O,3.30644,1.68076,1.12998,3.5378,69.67,-0.2681,-0.0664,0.2017,987.4861,0.104166,-432.892218,-432.88562,-432.884676,-432.923749,24.54,-1468.892519979,-1477.195091558,-1484.899019551,-1371.926691754 -gdb_130645,c1cnn2c1CC(=O)C2,4.76465,1.32049,1.04744,1.5521,71.7,-0.2452,-0.0411,0.2042,1063.022,0.115474,-416.85538,-416.848662,-416.847718,-416.886863,25.794,-1594.380514781,-1603.496965533,-1611.793889531,-1491.007192157 -gdb_130646,c1cnn2c1NC(=O)C2,5.07404,1.34451,1.07005,2.1164,69.32,-0.2247,-0.0155,0.2093,1029.5713,0.104484,-432.920711,-432.91405,-432.913106,-432.95194,25.518,-1486.772133916,-1495.035172428,-1502.7391004211,-1389.616797973 -gdb_130647,c1cnn2c1OC(=O)C2,5.0933,1.38277,1.09506,0.957,64.71,-0.2454,-0.034,0.2114,998.5667,0.092115,-452.789981,-452.783676,-452.782732,-452.820952,23.96,-1417.008820841,-1424.606699813,-1431.717631801,-1326.429151709 -gdb_130648,c1nc2n(n1)CC(=O)C2,4.85245,1.34424,1.06667,0.8895,66.9,-0.2657,-0.0508,0.2149,1030.8644,0.104033,-432.916219,-432.909687,-432.908743,-432.947548,24.627,-1483.953363488,-1492.2973506611,-1500.0012786541,-1386.8607784451 -gdb_130649,c1nc2n(n1)CC(=O)N2,5.16444,1.37349,1.09245,0.4855,64.09,-0.2454,-0.0276,0.2179,996.0947,0.093135,-448.983421,-448.976968,-448.976024,-449.014535,24.218,-1377.519051962,-1385.023432093,-1392.134364081,-1286.6689264511 -gdb_130650,c1nc2n(n1)CC(=O)O2,5.1893,1.41404,1.11912,2.4022,59.67,-0.2681,-0.0467,0.2214,965.3617,0.080694,-468.850347,-468.844219,-468.843275,-468.881227,22.729,-1306.284857791,-1313.104625603,-1319.622561586,-1222.025459307 -gdb_130651,c1c2n(nn1)CC(=O)C2,4.91378,1.31044,1.04808,2.8504,67.38,-0.2625,-0.0534,0.2091,1043.4436,0.10333,-432.888879,-432.882288,-432.881344,-432.920301,24.903,-1466.797267428,-1475.10423157,-1482.808159563,-1369.7630407221 -gdb_130652,c1c2n(nn1)CC(=O)N2,5.2457,1.33382,1.07063,2.8285,65.33,-0.2434,-0.0313,0.2121,1010.1813,0.092335,-448.953024,-448.946526,-448.945582,-448.984107,24.596,-1358.444660889,-1365.920803115,-1373.031735103,-1267.5750825991 -gdb_130653,c1c2n(nn1)CC(=O)O2,5.26266,1.37108,1.09525,1.677,60.86,-0.2642,-0.0493,0.2149,979.8191,0.079863,-468.820371,-468.814208,-468.813264,-468.851214,23.1,-1287.474648007,-1294.272453004,-1300.790388987,-1203.1920316901 -gdb_130654,c1cnn2c1NCC2=O,3.2102,1.83029,1.17639,5.2922,70.57,-0.2229,-0.0335,0.1895,958.2033,0.104638,-432.909996,-432.903481,-432.902537,-432.940962,25.245,-1480.048374981,-1488.4030298071,-1496.1069578,-1382.7280041711 -gdb_130655,c1c2n(nn1)C(=O)CN2,3.27938,1.80985,1.17692,6.4859,66.2,-0.2388,-0.0569,0.182,940.8602,0.092108,-448.937998,-448.931541,-448.930597,-448.968979,24.568,-1349.015710655,-1356.51758075,-1363.628512738,-1258.082126447 -gdb_130656,c1nc2n(n1)C(=O)CN2,3.31116,1.84007,1.1934,4.2528,65.26,-0.2454,-0.0444,0.201,930.6619,0.093137,-448.973682,-448.967301,-448.966357,-449.004579,24.18,-1371.407741811,-1378.95730259,-1386.068234578,-1280.421446847 -gdb_130657,c1cnn2c1OCC2=O,3.2527,1.84517,1.18618,3.4922,66.42,-0.2436,-0.0447,0.199,937.8208,0.092154,-452.782186,-452.775888,-452.774944,-452.813076,23.965,-1412.1173881861,-1419.719659721,-1426.830591709,-1321.4868908251 -gdb_130658,c1c2n(nn1)C(=O)CO2,3.32354,1.82288,1.18608,4.7246,62.15,-0.2606,-0.0691,0.1916,921.0962,0.079569,-468.808257,-468.802017,-468.801073,-468.839164,23.286,-1279.8730039811,-1286.622490785,-1293.140426768,-1195.63054824 -gdb_130659,c1nc2n(n1)C(=O)CO2,3.35504,1.85711,1.20457,2.2779,61.13,-0.2717,-0.0579,0.2138,910.3552,0.080779,-468.843617,-468.83751,-468.836566,-468.874399,22.72,-1302.061722221,-1308.894667722,-1315.412603705,-1217.740827855 -gdb_130660,C#Cc1c(=O)ncon1,3.19208,1.57155,1.05309,2.0662,68.09,-0.271,-0.0948,0.1762,1011.8563,0.064742,-451.496093,-451.488869,-451.487925,-451.528365,26.104,-1232.934075763,-1238.178168476,-1244.103108454,-1156.541757612 -gdb_130661,c1nc(=O)c(no1)C#N,3.17755,1.58503,1.05752,4.7993,61.77,-0.2947,-0.123,0.1717,987.2853,0.054237,-467.592559,-467.58568,-467.584736,-467.624599,24.17,-1144.863187613,-1149.434590678,-1154.766534651,-1074.702661341 -gdb_130662,O=C1N=CON=NC1=O,1.44719,1.02206,0.93839,1.6593,52.69,-0.2965,-0.0583,0.2382,1357.2781,0.044392,-504.83462,-504.821685,-504.820741,-504.881517,33.254,-1160.082790899,-1160.853371951,-1166.185315924,-1098.989142168 -gdb_130663,O=C1N=NN2CCC2=N1,4.19634,1.50536,1.14756,7.2223,67.49,-0.2452,-0.0772,0.168,981.1532,0.090557,-448.895086,-448.888444,-448.8875,-448.926371,24.838,-1322.088044447,-1329.473825377,-1336.584757365,-1231.345222975 -gdb_130664,O=C1N=NOC(=N1)C#C,2.15234,0.92421,0.67374,2.5412,61.84,-0.2902,-0.0817,0.2085,1508.1919,0.047801,-467.654973,-467.644185,-467.64324,-467.697026,31.075,-1184.028534339,-1186.147004723,-1191.478321187,-1120.151255684 -gdb_130665,O=C1N=NOC(=N1)C#N,2.16596,0.91258,0.66819,2.3103,56.26,-0.3264,-0.1109,0.2155,1492.4597,0.037275,-483.751542,-483.741116,-483.740172,-483.793369,29.227,-1096.022279616,-1097.478728005,-1102.217675973,-1038.380557894 -gdb_130666,O=C1N=NOC=C1C#C,3.09487,0.76528,0.64769,2.6887,66.57,-0.2462,-0.0715,0.1747,1589.811,0.058265,-451.567178,-451.556012,-451.555068,-451.609472,32.866,-1277.540553028,-1280.311005263,-1286.235945241,-1207.437130075 -gdb_130667,O=C1N=NOC=C1C#N,3.21586,1.6572,1.09363,4.5888,72.34,-0.2739,-0.1613,0.1126,953.7054,0.053342,-430.395031,-430.38787,-430.386926,-430.426937,25.397,-1157.588442624,-1161.9835156601,-1167.3154596331,-1087.599853818 -gdb_130668,C#Cc1c(=O)nnon1,3.20857,1.54413,1.04245,2.2485,67.38,-0.2731,-0.1197,0.1534,1005.5165,0.05029,-467.475322,-467.467716,-467.466772,-467.508381,26.916,-1071.29591498,-1075.411119002,-1080.743062975,-1001.774820379 -gdb_130669,O=C1N=NON=C1C#N,2.30075,0.85927,0.81461,2.7369,60.64,-0.2671,-0.122,0.1451,1391.0653,0.034898,-483.643747,-483.63305,-483.632106,-483.684494,30.516,-1028.379946961,-1029.666340411,-1034.405288379,-970.060515519 -gdb_130670,O=C1N=NON=NC1=O,1.53481,0.98623,0.87604,0.3931,51.11,-0.2921,-0.119,0.1732,1373.7252,0.030065,-520.788601,-520.775326,-520.774382,-520.836528,33.637,-982.601282884,-982.2693306229,-987.008278591,-928.53134239 -gdb_130671,C1CC1c2[nH]c(=O)on2,5.50149,0.98795,0.89395,5.8877,67.84,-0.2494,-0.004,0.2454,1259.2089,0.11369,-453.958248,-453.950691,-453.949746,-453.991221,27.964,-1522.25525783,-1530.844601022,-1539.140897511,-1419.560899944 -gdb_130672,O=C1NC(=NO1)C1CN1,5.73679,0.99132,0.899,4.5067,64.48,-0.255,-0.0165,0.2384,1226.9128,0.102583,-469.996258,-469.9889,-469.987956,-470.028889,26.895,-1397.502703576,-1405.327740806,-1413.031668799,-1300.971111579 -gdb_130673,O=C1NC(=NO1)C1CO1,4.50009,1.09542,0.93534,5.1265,60.57,-0.2609,-0.0236,0.2373,1166.9628,0.089667,-489.876023,-489.868826,-489.867882,-489.908349,26.155,-1334.325097456,-1341.362610891,-1348.473542879,-1244.339679347 -gdb_130674,C1CN1c2[nH]c(=O)on2,5.39784,1.06135,0.93058,5.9077,64.84,-0.2461,0.0057,0.2518,1189.8901,0.102037,-469.994243,-469.986904,-469.98596,-470.026627,27.011,-1396.238272941,-1404.075232842,-1411.779160835,-1299.551686221 -gdb_130675,c1c(=O)[nH]c(=O)cnn1,2.46692,1.8079,1.11456,0.5711,65.15,-0.2633,-0.1014,0.1618,989.523,0.078256,-468.816724,-468.809685,-468.808741,-468.848573,25.805,-1285.1861226841,-1291.434229797,-1297.95216578,-1201.534780421 -gdb_130676,C#CCc1[nH]c(=O)on1,6.37266,0.90433,0.79581,5.4124,65.36,-0.2607,-0.006,0.2548,1319.6104,0.088214,-452.729816,-452.721835,-452.720891,-452.763162,28.699,-1379.2547418561,-1385.8009157441,-1392.911847732,-1290.165406599 -gdb_130677,c1c2c([nH]c(=O)[nH]2)[nH]n1,5.4255,1.30686,1.05318,1.7889,65.65,-0.1977,0.0201,0.2177,1022.2109,0.093083,-448.972716,-448.965661,-448.964716,-449.00424,26.367,-1370.801568117,-1377.9281878301,-1385.038492309,-1280.208721296 -gdb_130678,c1c2c([nH]c(=O)[nH]2)on1,5.43086,1.32106,1.06258,1.3443,62.68,-0.2132,-0.0133,0.1998,1001.21,0.080006,-468.822896,-468.816215,-468.815271,-468.854049,25.093,-1289.059108232,-1295.5318635671,-1302.04979955,-1204.971019705 -gdb_130679,c12c([nH]c(=O)[nH]1)nn[nH]2,5.47883,1.3367,1.07454,3.482,62.54,-0.2117,-0.0082,0.2035,989.642,0.080758,-465.006119,-464.999315,-464.99837,-465.037404,25.354,-1243.1580799,-1249.553024119,-1256.070332593,-1158.792632395 -gdb_130680,O=C1NC2=C(N1)N=NO2,3.18956,1.35984,0.95436,1.6814,67.16,-0.2291,-0.0928,0.1363,1082.2608,0.066523,-484.907079,-484.899633,-484.898689,-484.939397,26.607,-1193.280527035,-1198.384057732,-1204.30899771,-1116.30086046 -gdb_130681,c1c2c([nH]c(=O)o2)[nH]n1,5.47417,1.33764,1.07496,4.0977,61.58,-0.2182,0.0068,0.225,993.3077,0.080756,-468.839959,-468.833335,-468.832391,-468.871141,24.688,-1299.7662942991,-1306.274817647,-1312.79275363,-1215.696403533 -gdb_130682,c1c2c([nH]c(=O)o2)on1,5.4701,1.35111,1.08349,1.1092,58.66,-0.2349,-0.027,0.2079,973.2858,0.067634,-488.688341,-488.682108,-488.681164,-488.719096,23.485,-1216.895573232,-1222.7608998551,-1228.6858398331,-1139.295300256 -gdb_130683,c12c(nn[nH]1)oc(=O)[nH]2,5.53112,1.37055,1.09839,5.9918,58.43,-0.2335,-0.0217,0.2118,960.5491,0.068322,-484.871475,-484.865051,-484.864107,-484.902497,23.755,-1170.938696599,-1176.683541494,-1182.608481472,-1093.14577836 -gdb_130684,O=C1NC2=C(O1)N=NO2,3.09212,1.41983,0.97304,0.4787,63.21,-0.2489,-0.107,0.1419,1053.4663,0.0542,-504.77817,-504.771082,-504.770138,-504.810284,25.016,-1124.659907849,-1129.099534024,-1134.431477997,-1054.2897935711 -gdb_130685,c1c2c(oc(=O)[nH]2)on1,5.48009,1.3553,1.08658,3.9594,58.22,-0.2344,-0.0251,0.2093,971.7862,0.06757,-488.689115,-488.682784,-488.68184,-488.720021,23.602,-1217.3812651981,-1223.1850959391,-1229.1100359171,-1139.875746081 -gdb_130686,O=C1NC2=C(ON=N2)O1,3.27499,1.37188,0.96771,4.1444,62.87,-0.2445,-0.108,0.1365,1057.586,0.053746,-504.777884,-504.770598,-504.769654,-504.810153,25.478,-1124.480440275,-1128.795819668,-1134.1277636411,-1054.2075898921 -gdb_130687,c1[nH]c(=O)n(n1)C2CC2,3.24022,1.39099,1.05541,2.6407,71.57,-0.2132,0.0127,0.2259,1112.562,0.126337,-434.091416,-434.083785,-434.082841,-434.124273,28.604,-1593.548437847,-1602.979898117,-1611.86981812,-1484.0437247841 -gdb_130688,C#CCn1c(=O)[nH]cn1,3.11207,1.27282,1.01494,2.7091,68.61,-0.2266,0.0096,0.2362,1134.8816,0.101477,-432.866792,-432.85876,-432.857816,-432.900309,29.051,-1452.937476145,-1460.340199818,-1468.044127811,-1357.217880794 -gdb_130689,c1[nH]c(=O)n(n1)CC#N,3.13014,1.28098,1.01806,5.0171,63.82,-0.2434,-0.006,0.2373,1106.229,0.091154,-448.972183,-448.964532,-448.963588,-449.005466,26.973,-1370.46710582,-1377.219730169,-1384.330662157,-1280.97804733 -gdb_130690,c1c2c([nH]n1)CNC2=O,3.40969,1.61602,1.10399,5.4068,68.59,-0.2477,-0.005,0.2427,1000.575,0.105164,-432.919101,-432.912195,-432.911251,-432.951051,25.724,-1485.7618444261,-1493.871143233,-1501.575071226,-1389.0589424721 -gdb_130691,c1c2c(on1)CNC2=O,3.4469,1.61561,1.10768,3.3192,64.74,-0.2629,-0.0329,0.2301,984.068,0.091793,-452.76714,-452.760437,-452.759493,-452.798719,24.842,-1402.675887772,-1410.024018162,-1417.13495015,-1312.4777441121 -gdb_130692,O=C1NCC2=C1N=NO2,2.14057,1.92886,1.02112,2.7239,69.51,-0.2608,-0.0836,0.1772,1041.5656,0.077773,-468.845815,-468.838099,-468.837155,-468.878702,26.982,-1303.4409870031,-1309.2642705231,-1315.782206506,-1220.440999082 -gdb_130693,c1c2c([nH]n1)C(=O)NC2,3.34788,1.65342,1.11452,2.8714,69.06,-0.2545,-0.0259,0.2286,994.2216,0.10555,-432.92038,-432.913673,-432.912729,-432.951626,25.514,-1486.5644284371,-1494.798601535,-1502.502529528,-1389.419760147 -gdb_130694,c1c2c(on1)C(=O)NC2,3.35896,1.67055,1.12353,5.7563,65.44,-0.2674,-0.0526,0.2148,976.1078,0.092102,-452.763404,-452.756847,-452.755903,-452.794574,24.641,-1400.331514148,-1407.771260852,-1414.88219284,-1309.8767193071 -gdb_130695,C1c2c(onn2)C(=O)N1,3.43068,1.67129,1.13181,4.7856,62.38,-0.2803,-0.0763,0.2039,953.6469,0.079021,-468.802142,-468.795448,-468.794504,-468.83337,24.733,-1276.0357864461,-1282.5003841641,-1289.018320147,-1191.994761094 -gdb_130696,c1cnn2c1CNC2=O,3.29546,1.81034,1.17709,5.6068,69.19,-0.255,-0.0186,0.2364,956.8107,0.104757,-432.927753,-432.920924,-432.91998,-432.959892,25.206,-1491.191052294,-1499.348669294,-1507.052597287,-1394.606749541 -gdb_130697,c1c2n(nn1)C(=O)NC2,3.36346,1.79438,1.17879,6.9102,64.96,-0.2712,-0.0396,0.2316,938.5844,0.092699,-448.957889,-448.951342,-448.950398,-448.989135,24.265,-1361.4974921741,-1368.9428864591,-1376.053818447,-1270.730197851 -gdb_130698,c1nc2n(n1)C(=O)NC2,3.39022,1.81811,1.19232,4.4149,64.14,-0.2793,-0.033,0.2463,930.3686,0.093307,-448.986518,-448.979936,-448.978992,-449.018004,24.061,-1379.462447335,-1386.8858788051,-1393.996810793,-1288.8457551721 -gdb_130699,C#Cc1ccc(=O)[nH]n1,5.78017,1.04671,0.88623,2.8232,79.55,-0.2376,-0.0744,0.1633,1201.8803,0.090333,-415.613706,-415.606447,-415.605503,-415.645514,27.558,-1443.070524629,-1450.070387524,-1457.181319512,-1353.272104202 -gdb_130700,C#Cc1cnc(=O)[nH]n1,5.95863,1.06897,0.90637,3.8998,75.58,-0.2539,-0.0974,0.1565,1165.3399,0.078353,-431.659899,-431.652726,-431.651782,-431.691864,26.596,-1323.452876522,-1329.617524938,-1336.135460921,-1240.130348975 -gdb_130701,C#CCc1[nH]c(=O)[nH]n1,3.82091,1.06204,0.86193,3.0212,68.62,-0.2249,0.0097,0.2346,1258.3134,0.101402,-432.878276,-432.870112,-432.869168,-432.911783,29.773,-1460.143789501,-1467.4636819861,-1475.167609979,-1364.41791906 -gdb_130702,C1CC1c2[nH]c(=O)[nH]n2,5.43401,0.97955,0.88536,3.5633,71.64,-0.2153,0.0177,0.233,1282.5381,0.126496,-434.101988,-434.094104,-434.09316,-434.135382,29.287,-1600.182462995,-1609.455163488,-1618.345083491,-1491.014722265 -gdb_130703,O=C1NN=C(N1)C1CN1,5.67136,0.98301,0.89031,2.0921,68.2,-0.2226,0.0046,0.2272,1249.7706,0.115471,-450.141211,-450.133554,-450.132609,-450.174021,28.192,-1476.191077158,-1484.717041941,-1493.01333843,-1373.034245139 -gdb_130704,O=C1NN=C(N1)C1CO1,4.39635,1.09267,0.92882,3.1344,64.66,-0.2264,-0.0026,0.2238,1187.6669,0.102559,-470.021439,-470.013954,-470.01301,-470.053954,27.43,-1413.304007705,-1421.049351292,-1428.753279285,-1316.699624664 -gdb_130705,C1CN1c2[nH]c(=O)[nH]n2,5.32437,1.05379,0.92424,3.7823,68.42,-0.2134,0.0264,0.2399,1210.6325,0.11472,-450.137841,-450.130122,-450.129178,-450.170648,28.415,-1474.076371828,-1482.563431053,-1490.860355051,-1370.917657282 -gdb_130706,C#Cc1ncc(=O)[nH]n1,5.96174,1.07387,0.90996,1.6562,75.66,-0.2499,-0.0925,0.1574,1162.9993,0.078235,-431.65511,-431.647955,-431.647011,-431.686909,26.698,-1320.447735921,-1326.623679499,-1333.141615482,-1237.02104188 -gdb_130707,C1CN1c2n[nH]c(=O)o2,5.15021,1.10203,0.94822,3.9825,65.23,-0.2291,0.0137,0.2429,1171.4835,0.102159,-470.010863,-470.003365,-470.002421,-470.043525,27.092,-1406.667472521,-1414.404658491,-1422.108586484,-1310.155333303 -gdb_130708,O=C1NN=C2C3CC3N12,3.48536,1.69509,1.27071,3.659,67.17,-0.2223,-0.0019,0.2203,934.4447,0.103279,-432.834584,-432.82796,-432.827016,-432.865698,25.636,-1432.726666273,-1441.0129226181,-1448.716850611,-1335.499166795 -gdb_130709,C1C=Cc2n1c(=O)[nH]n2,3.43291,1.74079,1.16345,3.5231,70.76,-0.2136,-0.0404,0.1732,964.0534,0.104573,-432.918601,-432.911978,-432.911034,-432.949672,25.427,-1485.448089926,-1493.73497378,-1501.438901773,-1388.193607561 -gdb_130710,C1C=Cn2c1n[nH]c2=O,3.44773,1.72291,1.15703,3.3243,69.53,-0.2155,-0.0196,0.196,971.3106,0.10402,-432.914588,-432.907882,-432.906938,-432.945714,25.81,-1482.929896309,-1491.164696916,-1498.868624909,-1385.709926939 -gdb_130711,C1Cc2n[nH]c(=O)n2C1,3.21015,1.64491,1.11721,3.81,69.94,-0.2144,0.0224,0.2368,1034.0192,0.128429,-434.12458,-434.117391,-434.116447,-434.156374,27.169,-1614.359146323,-1624.067965571,-1632.957885574,-1504.187391193 -gdb_130712,C1Cn2c(=O)[nH]nc2N1,3.31362,1.67007,1.13331,4.4383,66.56,-0.202,0.0485,0.2505,1001.8961,0.116857,-450.166269,-450.158977,-450.158033,-450.198328,26.926,-1491.91519768,-1500.670203248,-1508.967127246,-1388.287106402 -gdb_130713,C1COc2n1c(=O)[nH]n2,3.37461,1.67949,1.14015,3.5542,62.46,-0.2153,0.0466,0.262,981.2539,0.10417,-470.038969,-470.031772,-470.030828,-470.07118,25.828,-1424.304240475,-1432.230306654,-1439.934234647,-1327.509094698 -gdb_130714,C#Cc1cc(=O)[nH]nc1,3.72698,1.21486,0.91621,3.1659,78.35,-0.2451,-0.0816,0.1635,1164.9891,0.090421,-415.614847,-415.607566,-415.606621,-415.646727,27.538,-1443.786512398,-1450.772570095,-1457.882874574,-1354.033272619 -gdb_130715,C#Cc1cn[nH]c(=O)n1,3.72678,1.28137,0.95352,4.2751,74.27,-0.2641,-0.1022,0.1619,1114.9105,0.078356,-431.659548,-431.652347,-431.651402,-431.691563,26.556,-1323.232620863,-1329.3796990271,-1335.897007501,-1239.941468766 -gdb_130716,c1cc(=O)[nH]ncc1=O,3.49094,1.35134,0.97422,0.5873,72.08,-0.2647,-0.1008,0.164,1094.3656,0.091147,-452.769326,-452.762209,-452.761264,-452.801507,26.235,-1404.047622446,-1411.13596411,-1418.246268589,-1314.227239204 -gdb_130717,c1c(=O)[nH]ncc(=O)n1,3.18792,1.50115,1.11479,2.3847,65.93,-0.2731,-0.1032,0.1699,999.9364,0.078583,-468.814856,-468.807787,-468.806843,-468.846879,25.731,-1284.013935872,-1290.2432177151,-1296.761153698,-1200.471780175 -gdb_130718,C#Cc1ccn[nH]c1=O,3.18463,1.49318,1.01655,2.8453,79.28,-0.2371,-0.0819,0.1552,1068.5914,0.090557,-415.6154,-415.608137,-415.607193,-415.647246,27.42,-1444.133524875,-1451.130877734,-1458.241809722,-1354.3589497901 -gdb_130719,c1cc(=O)c(=O)[nH]nc1,2.64183,1.76719,1.05888,4.6958,73.69,-0.2577,-0.101,0.1567,1025.7612,0.091133,-452.764115,-452.756976,-452.756032,-452.79659,26.132,-1400.777673047,-1407.852209513,-1414.963141501,-1311.141777451 -gdb_130720,c1cn[nH]c(=O)c(=O)n1,2.54272,1.8961,1.23975,4.8303,65.91,-0.2657,-0.1018,0.1639,935.7518,0.078644,-468.815267,-468.808216,-468.807272,-468.847153,25.576,-1284.271842071,-1290.512419076,-1297.030355059,-1200.643717641 -gdb_130721,c1n[nH]c(=O)n1C2CC2,3.22498,1.35827,1.03515,2.8012,70.54,-0.2194,0.012,0.2315,1126.8306,0.126289,-434.088365,-434.080624,-434.07968,-434.12172,28.689,-1591.633907888,-1600.996342168,-1609.886262171,-1482.441694307 -gdb_130722,C#CCn1cn[nH]c1=O,3.25625,1.24334,0.95937,2.4845,68.19,-0.2279,0.0107,0.2386,1159.1254,0.101572,-432.866334,-432.858256,-432.857312,-432.900027,29.023,-1452.650077023,-1460.023935282,-1467.727863275,-1357.040923256 -gdb_130723,c1n[nH]c(=O)n1CC#N,3.21574,1.25046,0.97669,2.8265,63.47,-0.2444,-0.0074,0.237,1125.838,0.091147,-448.970036,-448.962343,-448.961399,-449.003418,27.008,-1369.119843997,-1375.846112968,-1382.957044956,-1279.692908898 -gdb_130724,C#Cc1c(=O)[nH]ncn1,3.21678,1.54606,1.0442,0.9141,75.37,-0.2525,-0.1006,0.1519,1031.6664,0.078533,-431.657842,-431.650679,-431.649734,-431.689704,26.522,-1322.162090509,-1328.3330140151,-1334.850322489,-1238.774929535 -gdb_130725,c1c(=O)c(=O)[nH]ncn1,2.64612,1.82876,1.12604,2.7635,68.33,-0.2656,-0.117,0.1486,973.4787,0.078562,-468.805776,-468.798648,-468.797704,-468.83811,25.627,-1278.316154152,-1284.508412964,-1291.026348947,-1194.969153754 -gdb_130726,O=C1NN=NC(=C1)C#C,3.82916,1.23847,0.9358,1.529,74.69,-0.2647,-0.095,0.1698,1131.5342,0.077801,-431.635958,-431.628773,-431.627829,-431.667814,26.755,-1308.429683553,-1314.586801861,-1321.104737844,-1225.038757525 -gdb_130727,O=C1NN=NC(=C1)C#N,3.81357,1.24479,0.93847,2.6737,67.59,-0.2866,-0.12,0.1666,1104.1795,0.06732,-447.734831,-447.727987,-447.727043,-447.766506,24.783,-1221.869209566,-1227.35112819,-1233.276068168,-1144.742078376 -gdb_130728,C#Cc1nc(=O)[nH]nn1,3.83359,1.30594,0.9741,2.032,70.19,-0.2688,-0.1162,0.1526,1082.289,0.065825,-447.683838,-447.676712,-447.675768,-447.71587,25.786,-1189.870643129,-1195.175604215,-1201.100544193,-1112.967532652 -gdb_130729,C(#N)c1nc(=O)[nH]nn1,3.82398,1.31071,0.97613,3.88,63.1,-0.2945,-0.1434,0.151,1056.8378,0.055236,-463.779651,-463.772855,-463.771911,-463.81149,23.908,-1101.389991602,-1106.012850405,-1111.344794378,-1030.743145855 -gdb_130730,c1cc(=O)nn[nH]c1=O,3.27887,1.47273,1.10165,2.2046,66.19,-0.2607,-0.1049,0.1558,1005.9959,0.077778,-468.790703,-468.783571,-468.782627,-468.822827,25.975,-1268.857710995,-1275.047459771,-1281.565395754,-1185.378933707 -gdb_130731,c1c(=O)nn[nH]c(=O)n1,3.02789,1.6066,1.22278,1.832,61.29,-0.2707,-0.1142,0.1565,937.6698,0.065547,-484.835376,-484.82833,-484.827386,-484.867461,25.214,-1148.286249208,-1153.640783505,-1159.565723483,-1071.160373036 -gdb_130732,c1c(=O)[nH]nnc(=O)n1,3.14973,1.60176,1.23652,2.4902,60.82,-0.275,-0.1137,0.1612,928.1293,0.065952,-484.842697,-484.835776,-484.834832,-484.874415,25.041,-1152.880242597,-1158.313215519,-1164.238155497,-1075.524070622 -gdb_130733,O=C1NN=NC=C1C#C,3.17314,1.51087,1.02353,1.2435,75.27,-0.2582,-0.0992,0.1591,1046.0347,0.07804,-431.63797,-431.630772,-431.629828,-431.669833,26.669,-1309.692231661,-1315.841192352,-1322.359128335,-1226.305698196 -gdb_130734,O=C1NN=NC=CC1=O,2.74322,1.73684,1.06682,2.4158,69.12,-0.2663,-0.1174,0.1489,1002.9431,0.078037,-468.781162,-468.773896,-468.772952,-468.814767,25.695,-1262.870647626,-1268.976310196,-1275.494246179,-1180.321211167 -gdb_130735,c1nc(=O)c(=O)[nH]nn1,2.63783,1.88177,1.26,3.2642,61.59,-0.2798,-0.1175,0.1623,908.7223,0.06593,-484.83838,-484.83138,-484.830436,-484.870238,25.025,-1150.171286244,-1155.554685955,-1161.479625933,-1072.902965529 -gdb_130736,C1CC1n2c(=O)[nH]nn2,3.26434,1.39452,1.05989,0.7706,68.1,-0.2419,-0.0254,0.2165,1093.8569,0.114017,-450.108804,-450.101269,-450.100324,-450.141805,27.685,-1455.855392995,-1464.457913876,-1472.754210365,-1352.818415195 -gdb_130737,C#CCn1c(=O)[nH]nn1,3.13537,1.27482,1.02051,0.2781,65.1,-0.2565,-0.0294,0.2272,1115.3849,0.089116,-448.883358,-448.875422,-448.874478,-448.91695,28.16,-1314.728618895,-1321.302403179,-1328.413335167,-1225.433460686 -gdb_130738,C(C#N)n1c(=O)[nH]nn1,3.16211,1.27875,1.02059,3.4367,60.42,-0.274,-0.046,0.228,1089.1531,0.078692,-464.986506,-464.978939,-464.977995,-465.01984,26.157,-1230.850745883,-1236.766900735,-1243.284836718,-1147.771064319 -gdb_130739,c1c2c([nH]n1)oc(=O)o2,5.5196,1.37079,1.09808,2.7423,57.19,-0.2413,-0.0041,0.2372,964.5842,0.068611,-488.706636,-488.700579,-488.699634,-488.737236,22.906,-1228.3758503871,-1234.3516185941,-1240.2759310631,-1150.678313516 -gdb_130740,c1c2c(oc(=O)o2)on1,5.52208,1.38533,1.1075,1.9725,54.14,-0.2595,-0.0401,0.2194,944.7876,0.055234,-508.551832,-508.545976,-508.545032,-508.582329,21.931,-1143.5058856461,-1148.719230418,-1154.051174391,-1072.481279481 -gdb_130741,O=C1OC2=C(O1)N=NO2,3.16979,1.43255,0.98665,2.6687,58.86,-0.2671,-0.1239,0.1432,1029.2344,0.041457,-524.64723,-524.640346,-524.639402,-524.679222,23.845,-1054.7648178841,-1058.443903151,-1063.1828511191,-991.0557116411 -gdb_130742,c1nn(c(=O)o1)C2CC2,3.33344,1.37952,1.05838,2.8128,67.52,-0.2346,-0.0065,0.228,1095.9421,0.113736,-453.962881,-453.955481,-453.954537,-453.995708,27.273,-1525.162507027,-1533.8503691321,-1542.1472931301,-1422.376532827 -gdb_130743,C#CCn1c(=O)ocn1,3.18497,1.26794,1.02157,2.4569,64.64,-0.2511,-0.0092,0.2419,1115.773,0.088907,-452.737795,-452.730007,-452.729063,-452.771252,27.685,-1384.261636167,-1390.928919292,-1398.03985128,-1295.2419544091 -gdb_130744,c1nn(c(=O)o1)CC#N,3.21289,1.27292,1.02165,3.5631,59.92,-0.269,-0.0248,0.2442,1089.1418,0.078525,-468.841463,-468.83404,-468.833096,-468.874683,25.665,-1300.710067835,-1306.7172114921,-1313.2351474751,-1217.9190404111 -gdb_130745,c1c2c([nH]n1)COC2=O,3.50667,1.61503,1.11353,5.1937,64.77,-0.2693,-0.0213,0.248,979.3521,0.093159,-452.793891,-452.787571,-452.786627,-452.824746,24.066,-1419.462381031,-1427.0508473681,-1434.161779356,-1328.8099208551 -gdb_130746,c1c2c(on1)COC2=O,3.54054,1.61574,1.11729,2.2846,61.03,-0.2882,-0.0465,0.2417,963.0857,0.079658,-472.640304,-472.634122,-472.633177,-472.671102,23.254,-1335.3560947431,-1342.1426045781,-1348.659913052,-1251.4054306871 -gdb_130747,O=C1OCC2=C1N=NO2,2.17443,1.93001,1.02915,1.3979,65.52,-0.2751,-0.098,0.1771,1020.691,0.06563,-488.71958,-488.712337,-488.711393,-488.751908,25.354,-1236.4983268831,-1241.7298694161,-1247.6548093941,-1159.8851255641 -gdb_130748,c1c2c([nH]n1)C(=O)OC2,3.45113,1.65038,1.12437,2.8025,65.23,-0.2704,-0.0452,0.2252,972.881,0.093338,-452.793918,-452.787631,-452.786687,-452.824744,23.953,-1419.4793237741,-1427.0884979081,-1434.199429896,-1328.8086658371 -gdb_130749,c1c2c(on1)C(=O)OC2,3.46096,1.6684,1.13377,5.0155,61.61,-0.2898,-0.0719,0.2178,954.7087,0.079862,-472.635561,-472.629409,-472.628464,-472.666338,23.103,-1332.3798195561,-1339.1851546611,-1345.702463135,-1248.4159778111 -gdb_130750,C1c2c(onn2)C(=O)O1,3.52993,1.67181,1.1427,3.2731,58.48,-0.3014,-0.0955,0.2058,932.2217,0.066746,-488.672198,-488.665902,-488.664958,-488.703071,23.192,-1206.7656954451,-1212.5914890011,-1218.5164289791,-1129.2394685311 -gdb_130751,c1cnn2c1COC2=O,3.38982,1.80972,1.1887,5.3933,65.48,-0.2699,-0.036,0.2339,935.619,0.092817,-452.800247,-452.794052,-452.793108,-452.831043,23.456,-1423.4508282351,-1431.1177331971,-1438.228665185,-1332.7613450281 -gdb_130752,c1c2n(nn1)C(=O)OC2,3.46302,1.79232,1.18995,5.6515,61.19,-0.2867,-0.0583,0.2284,917.7609,0.080441,-468.828507,-468.822396,-468.821452,-468.859293,22.678,-1292.5800612311,-1299.4104966961,-1305.928432679,-1208.2616769011 -gdb_130753,c1nc2n(n1)C(=O)OC2,3.48488,1.81921,1.20438,3.373,60.51,-0.2954,-0.0512,0.2442,909.3867,0.081198,-468.857214,-468.851177,-468.850233,-468.887931,22.369,-1310.593962094,-1317.470833225,-1323.988769208,-1226.2322796431 -gdb_130754,C#Cc1ccc(=O)on1,5.75077,1.06169,0.89623,5.1526,74.12,-0.2661,-0.0983,0.1678,1177.9784,0.0764,-435.452885,-435.445575,-435.444631,-435.484893,27.194,-1354.424838235,-1360.504145427,-1367.02208141,-1271.489483741 -gdb_130755,c1cc(=O)onc1C#N,5.71594,1.06629,0.89865,3.6797,67.67,-0.2963,-0.1218,0.1745,1149.1184,0.065923,-451.55198,-451.545012,-451.544067,-451.583808,25.233,-1268.0036712461,-1273.4084062631,-1279.332718732,-1191.332739099 -gdb_130756,C#Cc1cnc(=O)on1,5.93218,1.08218,0.91522,5.3902,70.06,-0.2835,-0.1218,0.1616,1143.4459,0.064336,-451.497655,-451.490386,-451.489442,-451.530193,26.268,-1233.9142448211,-1239.1300996291,-1245.055039607,-1157.688844064 -gdb_130757,c1c(noc(=O)n1)C#N,5.89604,1.08601,0.91709,1.8298,63.68,-0.3073,-0.1466,0.1607,1115.7273,0.053769,-467.594397,-467.587453,-467.586508,-467.626785,24.384,-1146.0165491551,-1150.547164135,-1155.878480599,-1076.074396015 -gdb_130758,C#CCc1noc(=O)o1,6.47353,0.92163,0.81076,4.0658,61.69,-0.2889,-0.0222,0.2667,1287.2391,0.075707,-472.60235,-472.594676,-472.593732,-472.635397,27.241,-1311.5396181571,-1317.3898845641,-1323.907820547,-1229.0002218421 -gdb_130759,C(C#N)c1noc(=O)o1,6.55315,0.92038,0.81106,3.536,56.98,-0.3069,-0.0411,0.2658,1258.7626,0.065306,-488.704517,-488.697193,-488.696249,-488.737421,25.269,-1227.0461588161,-1232.2268731201,-1238.1518130981,-1150.794402681 -gdb_130760,C#Cc1ncc(=O)on1,5.92282,1.08916,0.91999,3.1307,70.09,-0.2758,-0.1186,0.1572,1139.6854,0.064373,-451.49344,-451.486226,-451.485282,-451.525514,26.289,-1231.2692943861,-1236.519662189,-1242.444602167,-1154.752729453 -gdb_130761,c1c(=O)onc(n1)C#N,5.89436,1.09392,0.92268,2.5835,63.55,-0.2993,-0.1427,0.1566,1111.3952,0.053868,-467.590926,-467.584059,-467.583114,-467.62279,24.355,-1143.838465416,-1148.417398589,-1153.748715053,-1073.5674975601 -gdb_130762,C1CC1c2noc(=O)o2,5.55436,1.00916,0.91357,4.8786,64.48,-0.2738,-0.0191,0.2547,1226.9872,0.101065,-473.830613,-473.823299,-473.822354,-473.863595,26.588,-1454.4340851101,-1462.287360245,-1469.990660729,-1358.482938938 -gdb_130763,O=C1ON=C(O1)C1CN1,4.36159,1.14164,0.9675,3.2901,61.57,-0.2751,-0.0317,0.2434,1142.3975,0.089976,-489.868284,-489.861233,-489.860289,-489.900496,25.569,-1329.4688053051,-1336.5979350541,-1343.7088670421,-1239.41185117 -gdb_130764,O=C1ON=C(O1)C1CO1,5.57214,1.03012,0.91742,4.0708,56.9,-0.2934,-0.0439,0.2495,1176.4372,0.076918,-509.742368,-509.735317,-509.734373,-509.774956,24.879,-1262.7263205561,-1268.966897561,-1275.484833544,-1179.642873938 -gdb_130765,C1CN1c2noc(=O)o2,5.2597,1.10533,0.95354,5.2921,61.59,-0.2635,-0.0052,0.2582,1152.9637,0.089532,-489.865905,-489.858821,-489.857877,-489.898167,25.58,-1327.9759613941,-1335.084383346,-1342.195315334,-1237.950382709 -gdb_130766,O=C1ON=C2C3CC3N12,3.55671,1.68577,1.26831,6.2563,63.57,-0.2555,-0.02,0.2355,921.8962,0.090423,-452.689949,-452.683647,-452.682703,-452.720851,24.399,-1354.2378405531,-1361.8376020521,-1368.94853404,-1263.6148733 -gdb_130767,C1C=Cc2n1c(=O)on2,3.49131,1.73921,1.16939,6.3472,66.17,-0.2459,-0.0594,0.1865,947.4593,0.09175,-452.773113,-452.766794,-452.76585,-452.803993,24.137,-1406.4239990291,-1414.013092875,-1421.124024863,-1315.7872265781 -gdb_130768,C1C=Cn2c1noc2=O,3.50757,1.72165,1.16312,5.8184,65.68,-0.2411,-0.0341,0.207,954.4994,0.091179,-452.769315,-452.762929,-452.761985,-452.800227,24.526,-1404.0407198471,-1411.58777059,-1418.698702578,-1313.424027684 -gdb_130769,C1Cc2noc(=O)n2C1,3.26307,1.64246,1.12267,6.3956,66.21,-0.2472,-0.0013,0.246,1017.1239,0.115599,-453.98047,-453.973598,-453.972654,-454.012055,25.892,-1536.1997628281,-1545.2189496851,-1553.515873683,-1432.63442245 -gdb_130770,C1Cn2c(noc2=O)N1,3.36727,1.67035,1.13907,7.0446,63.06,-0.2347,0.0252,0.2599,984.8581,0.104311,-470.023256,-470.016463,-470.015519,-470.054692,25.472,-1414.444191558,-1422.623771373,-1430.327699366,-1317.162726306 -gdb_130771,C1COc2n1c(=O)on2,3.42549,1.68102,1.14639,6.4656,59.1,-0.2503,0.0183,0.2686,964.2953,0.091613,-489.894097,-489.887396,-489.886452,-489.925744,24.32,-1345.666695122,-1353.0154530211,-1360.1263850091,-1255.2551984021 -gdb_130772,C#Cc1cc(=O)onc1,3.78967,1.2121,0.91837,5.4693,74.45,-0.2721,-0.1049,0.1671,1149.0348,0.076469,-435.455978,-435.448649,-435.447705,-435.488043,27.144,-1356.365723572,-1362.433108093,-1368.951044076,-1273.466137091 -gdb_130773,c1c(cnoc1=O)C#N,3.7681,1.21801,0.92048,1.4531,67.48,-0.297,-0.1306,0.1664,1121.6685,0.06602,-451.553937,-451.546945,-451.546001,-451.585844,25.154,-1269.2317063591,-1274.6213811601,-1280.546321138,-1192.610347423 -gdb_130774,C#Cc1cnoc(=O)n1,3.78179,1.27887,0.95569,5.9628,70.16,-0.2831,-0.1264,0.1567,1099.3922,0.064337,-451.499411,-451.492111,-451.491167,-451.531922,26.19,-1235.0161506251,-1240.212552654,-1246.137492632,-1158.7738071251 -gdb_130775,c1c(nc(=O)on1)C#N,3.76793,1.28268,0.95692,3.0226,63.25,-0.307,-0.1542,0.1528,1074.2455,0.05368,-467.593856,-467.586855,-467.58591,-467.626317,24.364,-1145.6770667861,-1150.171913753,-1155.503230217,-1075.780721803 -gdb_130776,c1cc(=O)oncc1=O,3.46505,1.36801,0.98079,2.4326,67.37,-0.28,-0.1217,0.1583,1075.5505,0.076674,-472.606715,-472.599369,-472.598425,-472.640093,26.044,-1314.2786949421,-1320.334784301,-1326.852720284,-1231.947004106 -gdb_130777,c1c(=O)ncc(=O)on1,3.06313,1.57445,1.20207,2.7208,60.46,-0.2927,-0.1212,0.1715,949.4688,0.064365,-488.657043,-488.649887,-488.648942,-488.689287,25.444,-1197.25579655,-1202.5419323661,-1208.466244835,-1120.589884475 -gdb_130778,C#Cc1ccnoc1=O,3.25212,1.49062,1.02213,5.0007,75.11,-0.2627,-0.104,0.1587,1051.2926,0.076589,-435.455695,-435.44839,-435.447446,-435.487723,27.043,-1356.188138525,-1362.270583262,-1368.788519245,-1273.265334211 -gdb_130779,c1cnoc(=O)c1C#N,3.2338,1.50265,1.02593,5.3364,67.72,-0.2951,-0.1301,0.165,1025.986,0.066181,-451.554524,-451.547564,-451.54662,-451.586374,25.036,-1269.6000541421,-1275.0098092311,-1280.9347492091,-1192.942927193 -gdb_130780,c1cc(=O)c(=O)onc1,2.53959,1.83853,1.16726,5.6691,66.08,-0.2734,-0.115,0.1584,968.9693,0.076277,-472.601837,-472.594464,-472.59352,-472.634637,26.272,-1311.21770604,-1317.256852656,-1323.774788639,-1228.5233150021 -gdb_130781,c1cnoc(=O)c(=O)n1,2.48919,1.94846,1.32973,5.0736,60.21,-0.2816,-0.119,0.1626,895.7156,0.064465,-488.656895,-488.649763,-488.648818,-488.688962,25.315,-1197.1629252181,-1202.46412125,-1208.388433719,-1120.38594405 -gdb_130782,c1noc(=O)n1C2CC2,3.24831,1.45836,1.06455,5.3591,65.8,-0.2544,-0.0077,0.2467,1074.3123,0.113549,-453.945325,-453.937907,-453.936963,-453.978143,27.303,-1514.1459590231,-1522.822525966,-1531.119449964,-1411.354337242 -gdb_130783,C#CCn1cnoc1=O,3.35655,1.23533,0.9548,5.1304,64.58,-0.2605,-0.0123,0.2482,1145.6696,0.088609,-452.720868,-452.713041,-452.712097,-452.754521,27.759,-1373.639791324,-1380.282601598,-1387.3935335861,-1284.74310133 -gdb_130784,c1noc(=O)n1CC#N,3.29961,1.24134,0.97314,3.5427,59.92,-0.2786,-0.03,0.2486,1112.8687,0.078133,-468.822682,-468.815226,-468.814282,-468.85602,25.799,-1288.924821306,-1294.9112571661,-1301.429193149,-1206.207839944 -gdb_130785,C#Cc1c(=O)oncn1,3.28022,1.54504,1.05032,3.1223,70.81,-0.2746,-0.1244,0.1502,1014.2452,0.064619,-451.497453,-451.490239,-451.489294,-451.529557,26.113,-1233.787488003,-1239.037855806,-1244.962168275,-1157.28974834 -gdb_130786,c1nc(c(=O)on1)C#N,3.26777,1.55382,1.05308,3.58,63.68,-0.2997,-0.1532,0.1466,990.9384,0.054026,-467.59237,-467.585483,-467.584539,-467.624276,24.254,-1144.744588412,-1149.3109714051,-1154.642915378,-1074.4999759341 -gdb_130787,c1c(=O)c(=O)oncn1,2.58154,1.90062,1.24631,3.517,60.48,-0.2842,-0.13,0.1542,915.9724,0.064369,-488.646714,-488.639542,-488.638598,-488.678948,25.431,-1190.774256089,-1196.050351761,-1201.975291739,-1114.102068924 -gdb_130788,O=C1ON=NC(=C1)C#C,3.87477,1.23063,0.93399,4.6706,71.21,-0.2843,-0.1215,0.1628,1120.4014,0.063522,-451.484108,-451.476729,-451.475785,-451.516286,26.845,-1225.413380398,-1230.560209216,-1236.485149194,-1148.962076401 -gdb_130789,O=C1ON=NC(=C1)C#N,3.85325,1.23749,0.93667,0.9428,64.02,-0.307,-0.1478,0.1592,1093.1865,0.052971,-467.580085,-467.57303,-467.572086,-467.612097,24.934,-1137.035640347,-1141.496601828,-1146.828545801,-1066.857543823 -gdb_130790,C#Cc1nc(=O)onn1,3.87598,1.29952,0.97322,4.5167,66.63,-0.2908,-0.1429,0.1479,1070.2717,0.051436,-467.52974,-467.522354,-467.52141,-467.562711,25.882,-1105.443699742,-1109.6969557441,-1115.028899717,-1035.867384349 -gdb_130791,C(#N)c1nc(=O)onn1,3.86219,1.30462,0.9752,1.1922,59.5,-0.3173,-0.172,0.1453,1045.1598,0.040766,-483.621805,-483.614729,-483.613785,-483.654708,24.069,-1014.611144483,-1018.169748022,-1022.90869599,-951.3695324451 -gdb_130792,c1cc(=O)onnc1=O,3.31344,1.46197,1.14009,3.8438,63.23,-0.2864,-0.1318,0.1546,980.1961,0.062714,-488.64612,-488.638473,-488.637529,-488.678879,26.827,-1190.401515743,-1195.37954464,-1201.304484618,-1114.058770803 -gdb_130793,c1c(=O)nnoc(=O)n1,2.84667,1.69487,1.31979,3.1119,56.77,-0.2958,-0.1371,0.1587,893.2656,0.051112,-504.687062,-504.679791,-504.678846,-504.719427,25.438,-1067.4888178771,-1071.813609905,-1077.144926369,-997.276208358 -gdb_130794,O=C1ON=NC(=O)N=C1,1.72557,1.29584,0.80228,2.4033,53.32,-0.2803,-0.0248,0.2554,1294.5455,0.048642,-504.798851,-504.788612,-504.787668,-504.839551,29.378,-1137.637421478,-1140.0997667941,-1145.431710767,-1072.655099474 -gdb_130795,O=C1ON=NC=C1C#C,3.21967,1.5125,1.02907,4.3477,71.62,-0.2832,-0.1246,0.1586,1028.4115,0.063651,-451.48546,-451.478049,-451.477104,-451.51765,26.859,-1226.261772566,-1231.388521096,-1237.312833565,-1149.8179986771 -gdb_130796,O=C1ON=NC=C1C#N,3.20575,1.52352,1.03272,3.3036,63.97,-0.3088,-0.1515,0.1572,1003.7852,0.05319,-467.581881,-467.574804,-467.57386,-467.613898,24.894,-1138.162646511,-1142.609802794,-1147.9417467671,-1067.987687532 -gdb_130797,c1cnnoc(=O)c1=O,2.66742,1.78822,1.16632,5.2883,63.54,-0.2781,-0.136,0.1421,949.9626,0.062988,-488.633435,-488.62585,-488.624906,-488.666233,26.55,-1182.441564078,-1187.458498533,-1193.383438511,-1106.123291989 -gdb_130798,c1nc(=O)c(=O)onn1,2.62851,1.89937,1.32363,4.1048,57.53,-0.2905,-0.1399,0.1507,877.6644,0.051301,-504.691147,-504.683836,-504.682892,-504.723371,25.505,-1070.052192142,-1074.35188381,-1079.683827783,-999.751103854 -gdb_130799,C1CC1n2c(=O)onn2,3.33788,1.38262,1.06059,3.8278,64.44,-0.2689,-0.053,0.2159,1080.0803,0.100838,-469.966362,-469.95899,-469.958046,-469.999469,26.689,-1378.742694512,-1386.558946616,-1394.2628746091,-1282.5097967991 -gdb_130800,C#CCn1c(=O)onn1,3.19625,1.26952,1.02227,3.3385,61.58,-0.2883,-0.057,0.2314,1100.0365,0.075986,-468.740538,-468.73279,-468.731846,-468.774068,27.133,-1237.37872201,-1243.181925242,-1249.699861225,-1154.782222376 -gdb_130801,C(C#N)n1c(=O)onn1,3.23248,1.2696,1.01906,3.1385,56.96,-0.3082,-0.0739,0.2343,1076.0803,0.065509,-484.841666,-484.834272,-484.833328,-484.874929,25.193,-1152.233280818,-1157.369441983,-1163.294381961,-1075.846610248 -gdb_130802,c1cn[nH]c1C#CC=O,8.13863,0.66527,0.615,2.377,87.48,-0.2529,-0.0835,0.1694,1662.236,0.090457,-415.60785,-415.600039,-415.599095,-415.641425,26.996,-1439.3958319251,-1446.0493098521,-1453.16024184,-1350.7062199011 -gdb_130803,c1cnoc1C#CC=O,8.33207,0.67099,0.62098,1.9841,82.86,-0.2698,-0.0994,0.1704,1634.1897,0.077047,-435.453836,-435.446159,-435.445215,-435.48746,26.056,-1355.0215992941,-1360.8706106831,-1367.388546666,-1273.100299344 -gdb_130804,c1c(onn1)C#CC=O,8.62812,0.66787,0.61989,0.7141,77.75,-0.2865,-0.1139,0.1726,1612.8881,0.064601,-451.492232,-451.484605,-451.483661,-451.525922,25.47,-1230.5112635141,-1235.5024701,-1241.427410078,-1155.008753125 -gdb_130805,c1c(cn[nH]1)C#CC=O,8.06715,0.65399,0.60495,3.9264,84.8,-0.2477,-0.0672,0.1805,1682.61,0.090545,-415.609233,-415.60143,-415.600486,-415.642815,27.004,-1440.2636768721,-1446.9221748711,-1454.033106859,-1351.578457411 -gdb_130806,c1c(nn[nH]1)C#CC=O,8.30008,0.6654,0.61602,4.7029,80.19,-0.262,-0.0775,0.1845,1640.5664,0.078171,-431.641345,-431.633701,-431.632756,-431.674847,26.059,-1311.8100745361,-1317.679166213,-1324.196474687,-1229.4520283221 -gdb_130807,c1c(con1)C#CC=O,8.11467,0.65034,0.60208,1.3279,79.23,-0.2675,-0.0838,0.1837,1669.5506,0.077093,-435.454833,-435.44714,-435.446196,-435.488472,26.15,-1355.6472257671,-1361.486197012,-1368.004132995,-1273.7353384521 -gdb_130808,c1c(nno1)C#CC=O,8.14619,0.66218,0.6124,1.2545,76.19,-0.2763,-0.0915,0.1847,1629.3127,0.064173,-451.494202,-451.486478,-451.485533,-451.527765,25.986,-1231.747456244,-1236.6777944571,-1242.602106926,-1156.165252212 -gdb_130809,c1nc(on1)C#CC=O,8.67172,0.68138,0.63174,1.4675,75.98,-0.2923,-0.1144,0.1778,1594.0778,0.065384,-451.510531,-451.502957,-451.502013,-451.544436,24.953,-1241.9940507051,-1247.0185152681,-1252.943455246,-1166.6264547511 -gdb_130810,c1c[nH]nc1C#CC=O,8.00361,0.66918,0.61754,6.5167,84.65,-0.2519,-0.0693,0.1826,1660.91,0.090392,-415.605959,-415.598159,-415.597215,-415.639591,27.017,-1438.209212406,-1444.869592932,-1451.98052492,-1349.5553683951 -gdb_130811,c1[nH]nc(n1)C#CC=O,8.28305,0.6802,0.62859,5.9568,78.91,-0.266,-0.0792,0.1868,1618.4958,0.078753,-431.663413,-431.655767,-431.654823,-431.697055,25.822,-1325.657943148,-1331.5257798071,-1338.0437157901,-1243.3877481941 -gdb_130812,c1c(n[nH]n1)C#CC=O,8.38854,0.66536,0.61647,3.7914,79.44,-0.2682,-0.0821,0.1861,1639.8277,0.078878,-431.645433,-431.637805,-431.63686,-431.679036,25.756,-1314.3753313281,-1320.2544631491,-1326.771771623,-1232.0806635231 -gdb_130813,C(=O)C#Cc1n[nH]nn1,8.65371,0.6764,0.62737,3.2337,74.24,-0.2801,-0.094,0.186,1599.0894,0.066432,-447.67926,-447.671748,-447.670804,-447.712884,24.877,-1186.997906927,-1192.060649539,-1197.985589517,-1111.093790778 -gdb_130814,c1conc1C#CC=O,8.16528,0.66598,0.61576,5.4187,78.18,-0.2764,-0.0904,0.186,1644.9289,0.076978,-435.450349,-435.442634,-435.441689,-435.48422,26.144,-1352.8334754111,-1358.658641458,-1365.175949932,-1271.067170184 -gdb_130815,c1nc(no1)C#CC=O,8.47185,0.67619,0.62621,3.8978,72.86,-0.2835,-0.1006,0.1829,1603.9641,0.065394,-451.510215,-451.502644,-451.5017,-451.544117,24.99,-1241.7957578611,-1246.822104951,-1252.747044929,-1166.4262793801 -gdb_130816,c1c(non1)C#CC=O,8.41318,0.66153,0.61331,3.7027,73.92,-0.2878,-0.1067,0.1811,1628.4855,0.064808,-451.472389,-451.464793,-451.463849,-451.506251,25.262,-1218.0596024271,-1223.070261792,-1228.99520177,-1142.6650235861 -gdb_130817,C(=O)C#Cc1nnon1,8.5759,0.67248,0.62359,1.5514,69.97,-0.2953,-0.1186,0.1767,1589.2342,0.052174,-467.512071,-467.504511,-467.503567,-467.545853,24.814,-1094.356243221,-1098.500312657,-1103.83225663,-1025.288837627 -gdb_130818,c1cn[nH]c1C(=O)C=O,3.22542,1.38773,0.97027,0.2403,69.27,-0.2677,-0.114,0.1536,1102.9006,0.090447,-452.784603,-452.77725,-452.776306,-452.81701,26.242,-1413.6340774391,-1420.574326979,-1427.685258967,-1323.955511231 -gdb_130819,c1cnoc1C(=O)C=O,4.48239,1.08803,0.87551,3.4079,65.12,-0.2655,-0.1215,0.144,1191.5739,0.076391,-472.620175,-472.61262,-472.611675,-472.653507,25.833,-1322.7249660821,-1328.64990606,-1335.167214534,-1240.3644098321 -gdb_130820,c1c(onn1)C(=O)C=O,4.64648,1.0703,0.86992,0.9108,60.77,-0.2786,-0.1367,0.1419,1178.0193,0.063697,-488.657603,-488.65004,-488.649096,-488.691024,25.439,-1197.6072015901,-1202.637941243,-1208.562881221,-1121.6798676081 -gdb_130821,c1c(cn[nH]1)C(=O)C=O,3.28058,1.30583,0.93404,2.9523,67.2,-0.251,-0.096,0.1551,1135.3812,0.090424,-452.783514,-452.776031,-452.775087,-452.816319,26.412,-1412.9507201381,-1419.809393508,-1426.920325496,-1323.5219025121 -gdb_130822,c1c(con1)C(=O)C=O,3.29147,1.30861,0.93634,1.2745,62.9,-0.269,-0.113,0.156,1117.4774,0.076938,-472.630791,-472.623437,-472.622493,-472.663465,25.634,-1329.3866016261,-1335.4376709131,-1341.9556068961,-1246.613144454 -gdb_130823,c1c(nno1)C(=O)C=O,4.54695,1.05713,0.85772,2.4621,60.36,-0.2656,-0.1182,0.1475,1191.0854,0.06348,-488.662447,-488.654797,-488.653853,-488.695751,25.825,-1200.6468551861,-1205.623001556,-1211.547941534,-1124.6461026511 -gdb_130824,c1nc(on1)C(=O)C=O,4.58199,1.10784,0.89214,2.873,59.89,-0.278,-0.1364,0.1416,1158.6475,0.064596,-488.674368,-488.666908,-488.665964,-488.707888,24.814,-1208.1273899751,-1213.222763055,-1219.147703033,-1132.2621793841 -gdb_130825,c1c[nH]nc1C(=O)C=O,4.48398,1.07345,0.8661,6.9025,67.82,-0.2399,-0.0905,0.1494,1216.7653,0.089937,-452.776691,-452.769051,-452.768106,-452.809982,26.7,-1408.6692262311,-1415.429380688,-1422.539685167,-1319.545377979 -gdb_130826,c1c(n[nH]n1)C(=O)C=O,4.6314,1.06251,0.86424,4.6838,63.14,-0.254,-0.1051,0.149,1199.3031,0.078321,-468.81465,-468.80716,-468.806216,-468.847911,25.488,-1283.884669018,-1289.849769572,-1296.367705555,-1201.119369463 -gdb_130827,c1conc1C(=O)C=O,4.54181,1.06486,0.86261,4.3721,62.86,-0.259,-0.1115,0.1475,1204.736,0.076484,-472.62062,-472.61308,-472.612136,-472.653921,25.862,-1323.004207587,-1328.9385602,-1335.4564961831,-1240.624198558 -gdb_130828,c1nc(no1)C(=O)C=O,4.64587,1.08323,0.87842,4.3961,58.35,-0.2666,-0.1204,0.1462,1171.7732,0.064768,-488.677143,-488.669727,-488.668783,-488.710509,24.773,-1209.8687274501,-1214.991710926,-1220.916650904,-1133.9068804731 -gdb_130829,c1c(non1)C(=O)C=O,4.65689,1.05198,0.85813,1.3885,58.95,-0.2744,-0.1281,0.1464,1191.6455,0.064207,-488.641518,-488.634073,-488.633129,-488.674786,25.048,-1187.5137193251,-1192.61850504,-1198.543445018,-1111.490376466 -gdb_130830,C(=O)C(=O)c1nnon1,4.69706,1.0728,0.87333,2.2762,55.57,-0.2825,-0.1376,0.1449,1160.4905,0.051293,-504.677885,-504.670383,-504.669439,-504.711289,24.823,-1061.7301677841,-1065.910005233,-1071.241949206,-992.169540116 -gdb_130831,c1cnn(c1)C(=O)C=O,4.47187,1.15321,0.91679,4.3285,68.68,-0.2663,-0.1006,0.1657,1162.1592,0.089554,-452.780747,-452.773233,-452.772289,-452.813897,26.269,-1411.2144027351,-1418.053623326,-1425.164555314,-1322.0020757141 -gdb_130832,c1cn(nn1)C(=O)C=O,4.53029,1.15166,0.91823,2.7854,63.9,-0.2818,-0.1168,0.165,1142.4851,0.07714,-468.81107,-468.803637,-468.802692,-468.844126,25.522,-1281.638186798,-1287.639055365,-1294.156363839,-1198.744247898 -gdb_130833,c1ncn(n1)C(=O)C=O,4.6154,1.14247,0.91578,2.1333,62.76,-0.28,-0.1159,0.1641,1143.2366,0.077945,-468.837107,-468.829701,-468.828757,-468.870283,25.154,-1297.9766386311,-1303.994449941,-1310.512385924,-1215.158000811 -gdb_130834,c1nncn1C(=O)C=O,4.67909,1.09852,0.88965,2.1533,62.28,-0.2874,-0.1278,0.1596,1166.8652,0.077075,-468.821128,-468.813518,-468.812574,-468.85567,25.6,-1287.94967232,-1293.839471794,-1300.357407777,-1205.988211794 -gdb_130835,c1nnnn1C(=O)C=O,4.64384,1.13964,0.91507,0.8705,58.72,-0.2971,-0.1331,0.164,1127.1644,0.064892,-484.847341,-484.839971,-484.839027,-484.880456,24.691,-1155.794394393,-1160.945615774,-1166.870555752,-1079.314852491 -gdb_130836,c1cnn(n1)C(=O)C=O,4.55112,1.17067,0.93115,5.0096,64.92,-0.2739,-0.1096,0.1642,1133.365,0.077564,-468.81372,-468.806289,-468.805345,-468.847135,25.247,-1283.301085648,-1289.303209233,-1295.821145216,-1200.632422479 -gdb_130837,c1nnn(n1)C(=O)C=O,4.62332,1.16677,0.93165,2.3548,60.02,-0.2908,-0.1279,0.1628,1115.0247,0.06521,-484.847043,-484.839702,-484.838758,-484.880267,24.474,-1155.607396711,-1160.776815853,-1166.701755831,-1079.1962532901 -gdb_130838,C(=O)C(=O)n1nnnn1,4.72752,1.15221,0.92642,1.7467,55.59,-0.3076,-0.1475,0.1601,1103.0292,0.052048,-500.862536,-500.855186,-500.854242,-500.895912,24.066,-1016.725222304,-1020.999813612,-1026.331757585,-946.786834218 -gdb_130839,C#Cc1cn[nH]c1C=O,2.34907,1.56543,0.93941,1.6609,77.99,-0.2497,-0.078,0.1717,1139.2474,0.089929,-415.612401,-415.604783,-415.603838,-415.644802,27.857,-1442.251625384,-1449.026212548,-1456.136517027,-1352.8253177941 -gdb_130840,c1c(c([nH]n1)C=O)C#N,2.36046,1.57134,0.94336,2.4078,71.08,-0.2876,-0.0986,0.189,1112.641,0.079736,-431.715141,-431.707907,-431.706963,-431.747382,25.632,-1358.1177287001,-1364.244099067,-1370.76203505,-1274.9683936371 -gdb_130841,C#Cc1cnoc1C=O,2.32172,1.5912,0.94414,4.5127,73.95,-0.2685,-0.0966,0.1719,1122.4959,0.076253,-435.45235,-435.444791,-435.443847,-435.484827,27.132,-1354.0891209201,-1360.012178371,-1366.530114354,-1271.4480681471 -gdb_130842,c1c(c(on1)C=O)C#N,2.33056,1.59897,0.94833,1.5747,67.18,-0.2978,-0.1186,0.1792,1096.1075,0.065891,-451.552258,-451.54504,-451.544096,-451.584614,25.065,-1268.178118748,-1273.425976515,-1279.3509164931,-1191.8385113531 -gdb_130843,c1c(c([nH]n1)C=O)C=O,2.78507,1.32465,0.89769,1.4259,71.01,-0.269,-0.098,0.1709,1172.0843,0.090276,-452.787445,-452.779908,-452.778964,-452.820061,26.451,-1415.4174580171,-1422.242245901,-1429.353177889,-1325.8700411901 -gdb_130844,c1c(c(on1)C=O)C=O,2.7593,1.34238,0.90305,1.8654,66.89,-0.2863,-0.117,0.1694,1154.4122,0.076475,-472.626352,-472.618828,-472.617884,-472.659114,25.89,-1326.6010891751,-1332.545481932,-1339.063417915,-1243.882852795 -gdb_130845,C(=O)c1c(onn1)C=O,2.82447,1.34449,0.91089,2.6562,63.24,-0.2921,-0.1304,0.1617,1132.6537,0.063453,-488.66096,-488.653363,-488.652418,-488.693844,25.747,-1199.7137493031,-1204.72315365,-1210.647466119,-1123.4494429881 -gdb_130846,C#Cc1c([nH]nn1)C=O,2.4235,1.56036,0.94921,2.0015,73.73,-0.2651,-0.0915,0.1737,1115.0855,0.077654,-431.64351,-431.63605,-431.635106,-431.675855,26.83,-1313.168631521,-1319.1531848541,-1325.671120837,-1230.084557394 -gdb_130847,C#Cc1c(onn1)C=O,2.38207,1.58814,0.95286,3.8432,70.3,-0.2797,-0.1118,0.1679,1099.4561,0.063661,-451.489623,-451.482118,-451.481173,-451.522104,26.569,-1228.874092533,-1233.941855217,-1239.866167686,-1152.6129237631 -gdb_130848,C(=O)c1c(nno1)C#N,2.38513,1.59771,0.95679,0.7936,63.44,-0.3123,-0.1346,0.1777,1073.9351,0.053062,-467.586733,-467.579509,-467.578565,-467.619136,24.726,-1141.207320179,-1145.562232639,-1150.894176612,-1071.2745796741 -gdb_130849,C#Cc1c(cn[nH]1)C=O,2.27538,1.57992,0.93246,4.5527,77.68,-0.2531,-0.0635,0.1895,1145.1388,0.089823,-415.610317,-415.602642,-415.601698,-415.642814,27.934,-1440.943896628,-1447.6827157791,-1454.793647767,-1351.577829902 -gdb_130850,C#Cc1c(cno1)C=O,2.30957,1.583,0.93924,3.0231,74.1,-0.2698,-0.0859,0.1839,1125.4927,0.076405,-435.455831,-435.448298,-435.447353,-435.488297,27.005,-1356.273479749,-1362.212852434,-1368.730160908,-1273.6255243771 -gdb_130851,c1c(c(on1)C#N)C=O,2.32564,1.58515,0.94265,1.1391,67.23,-0.2908,-0.1114,0.1793,1100.7592,0.065874,-451.551456,-451.544233,-451.543289,-451.583807,25.085,-1267.67485653,-1272.9195767521,-1278.8445167301,-1191.33211159 -gdb_130852,C#Cc1c(nno1)C=O,2.36871,1.58757,0.95051,5.0554,70.68,-0.2751,-0.0981,0.177,1100.862,0.063511,-451.492079,-451.484519,-451.483574,-451.524551,26.776,-1230.415254637,-1235.448504326,-1241.372816795,-1154.148438286 -gdb_130853,C(=O)c1c(onn1)C#N,2.38212,1.59073,0.9538,0.9516,64.01,-0.2963,-0.1254,0.1709,1076.5378,0.052823,-467.585588,-467.578295,-467.577351,-467.617978,25.007,-1140.488822374,-1144.800436713,-1150.132380686,-1070.5479242521 -gdb_130854,c1c(c2n(n1)CC2)C=O,3.96342,1.24239,0.95744,5.619,76.43,-0.245,-0.0365,0.2086,1158.3067,0.114722,-416.805708,-416.798445,-416.797501,-416.837967,26.41,-1563.2108877331,-1571.98534608,-1580.282270078,-1460.324512093 -gdb_130855,C1Cn2c1c(nn2)C=O,4.09293,1.24953,0.96913,7.7467,72.64,-0.2521,-0.0489,0.2032,1134.6205,0.102137,-432.834032,-432.826871,-432.825927,-432.866143,25.766,-1432.3802813051,-1440.329565317,-1448.03349331,-1335.7784083001 -gdb_130856,C#Cc1cc([nH]n1)C=O,7.39799,0.88227,0.78826,1.7704,79.37,-0.2486,-0.0734,0.1753,1331.5803,0.089741,-415.610098,-415.602466,-415.601522,-415.642465,27.868,-1440.806472157,-1447.5722741951,-1454.683206183,-1351.3588292611 -gdb_130857,c1c([nH]nc1C#N)C=O,7.40151,0.8839,0.7896,3.5754,72.32,-0.2879,-0.091,0.1968,1300.8679,0.0795,-431.71304,-431.705791,-431.704847,-431.745222,25.689,-1356.799332291,-1362.916290023,-1369.434226006,-1273.6129741971 -gdb_130858,C#Cc1cc(on1)C=O,7.53511,0.88385,0.79106,4.5704,74.67,-0.2775,-0.0915,0.186,1316.2763,0.07613,-435.449352,-435.441779,-435.440835,-435.481822,27.108,-1352.207848938,-1358.122121263,-1364.640057246,-1269.562403602 -gdb_130859,c1c(onc1C#N)C=O,7.55097,0.88499,0.79215,3.6801,68.06,-0.2971,-0.1113,0.1858,1286.5095,0.065706,-451.548634,-451.541403,-451.540458,-451.580939,25.099,-1265.904026132,-1271.1437262821,-1277.0680387511,-1189.532415778 -gdb_130860,c1c(=O)cnoc1C=O,3.96223,1.19053,0.91546,1.4204,67.69,-0.2673,-0.1117,0.1556,1143.2271,0.076639,-472.61467,-472.607459,-472.606515,-472.646877,25.867,-1319.2705290371,-1325.4113321111,-1331.9292680941,-1236.2040251621 -gdb_130861,O=CC1=CC(=O)N=NO1,1.8488,0.94637,0.63998,4.4173,61.38,-0.2576,-0.1008,0.1568,1566.2662,0.058038,-488.740299,-488.729261,-488.728317,-488.782842,31.741,-1249.4996858541,-1252.3498317321,-1258.2747717101,-1179.29648897 -gdb_130862,c1c(cn[nH]c1=O)C=O,3.91684,1.16772,0.89954,0.3387,70.34,-0.2569,-0.1048,0.152,1170.5325,0.09076,-452.791665,-452.784513,-452.783569,-452.82368,26.181,-1418.0655459971,-1425.1319248461,-1432.2428568341,-1328.140996261 -gdb_130863,O=CC1=CC(=O)NN=N1,4.06094,1.18191,0.91547,1.926,66.46,-0.269,-0.114,0.1551,1141.3297,0.077897,-468.809266,-468.802132,-468.801188,-468.841427,25.569,-1280.5061605621,-1286.69465432,-1293.212590303,-1197.050601107 -gdb_130864,c1c(cnoc1=O)C=O,3.95625,1.17035,0.90317,3.1292,66.28,-0.2799,-0.1269,0.1531,1153.1424,0.076735,-472.631788,-472.624567,-472.623622,-472.66401,25.869,-1330.0122280991,-1336.1467560831,-1342.6640645571,-1246.955136859 -gdb_130865,O=CC1=CC(=O)ON=N1,3.29087,1.30503,0.93446,2.2822,61.95,-0.291,-0.144,0.147,1107.7945,0.063687,-488.660385,-488.653065,-488.652121,-488.692766,25.726,-1199.3529316281,-1204.5361559681,-1210.4610959461,-1122.7729882861 -gdb_130866,c1c([nH]nc1C=O)C=O,7.27529,0.86202,0.7707,3.4332,72.13,-0.2623,-0.0829,0.1794,1345.0212,0.090044,-452.785574,-452.778034,-452.777089,-452.818197,26.449,-1414.2433886781,-1421.0662940351,-1428.176598514,-1324.700364414 -gdb_130867,c1c(noc1C=O)C=O,7.46008,0.86139,0.77222,4.9971,67.23,-0.2816,-0.1052,0.1764,1332.2117,0.076143,-472.621412,-472.613818,-472.612874,-472.654337,25.956,-1323.5011947151,-1329.4016618421,-1335.919597825,-1240.885242302 -gdb_130868,c1cn[nH]c(=O)c1C=O,3.23506,1.47665,1.01387,5.0247,71.36,-0.2507,-0.1027,0.1479,1061.2586,0.090648,-452.787928,-452.780761,-452.779816,-452.820064,26.098,-1415.7205448641,-1422.777511078,-1429.887815557,-1325.8719237171 -gdb_130869,c1cnoc(=O)c1C=O,2.89217,1.52232,0.99735,3.1805,65.8,-0.2755,-0.1275,0.1479,1060.4828,0.076935,-472.6328,-472.625594,-472.62465,-472.664994,25.774,-1330.647267207,-1336.791207826,-1343.309143809,-1247.5726057151 -gdb_130870,c1c(c(=O)[nH]nn1)C=O,3.25326,1.48665,1.02037,2.5694,66.57,-0.2608,-0.1189,0.1418,1038.6256,0.078152,-468.809816,-468.802691,-468.801747,-468.841976,25.401,-1280.851290512,-1287.045431851,-1293.563367834,-1197.395103548 -gdb_130871,c1c(c(=O)onn1)C=O,2.85152,1.55369,1.00571,1.5836,61.48,-0.2846,-0.1468,0.1378,1037.2166,0.063924,-488.659917,-488.652555,-488.65161,-488.692378,25.667,-1199.059257416,-1204.216126378,-1210.140438847,-1122.529514794 -gdb_130872,C#Cc1c(c[nH]n1)C=O,2.23477,1.61984,0.93913,2.4449,75.74,-0.2518,-0.0523,0.1996,1138.897,0.08985,-415.608651,-415.601023,-415.600078,-415.641065,27.913,-1439.898466634,-1446.666778708,-1453.777083187,-1350.4803166611 -gdb_130873,c1c(c(n[nH]1)C#N)C=O,2.2586,1.6171,0.94238,5.3669,69.41,-0.2704,-0.0719,0.1985,1113.8407,0.079538,-431.710761,-431.703489,-431.702545,-431.743041,25.787,-1355.36923928,-1361.471764305,-1367.989700288,-1272.244377068 -gdb_130874,c1c(c(n[nH]1)C=O)C=O,2.69326,1.33775,0.8938,3.3822,69.31,-0.2616,-0.0758,0.1858,1176.9645,0.09003,-452.781144,-452.773538,-452.772594,-452.813914,26.615,-1411.463523808,-1418.245013571,-1425.355945559,-1322.012743367 -gdb_130875,C#Cc1c(con1)C=O,2.23916,1.61155,0.9371,1.3288,70.68,-0.2692,-0.0706,0.1986,1126.8769,0.076384,-435.452064,-435.444514,-435.44357,-435.484547,27.074,-1353.9096533461,-1359.838358378,-1366.356294361,-1271.2723656271 -gdb_130876,c1c(c(no1)C#N)C=O,2.26472,1.60708,0.94002,2.5833,64.75,-0.2878,-0.0893,0.1985,1102.5183,0.06593,-451.550555,-451.543335,-451.542391,-451.582905,25.085,-1267.109470921,-1272.3560736701,-1278.2810136481,-1190.766098472 -gdb_130877,c1c(c(no1)C=O)C=O,2.70215,1.32981,0.89121,1.9477,64.17,-0.2804,-0.0944,0.186,1166.743,0.076305,-472.621677,-472.614046,-472.613102,-472.654763,26.002,-1323.6674846,-1329.544733894,-1336.062669877,-1241.1525611361 -gdb_130878,c1c(=O)c(con1)C=O,2.74798,1.54574,0.98927,1.5614,65.27,-0.2617,-0.0943,0.1674,1066.4789,0.07707,-472.620561,-472.613362,-472.612418,-472.652712,25.765,-1322.9671845561,-1329.115517738,-1335.633453721,-1239.865540177 -gdb_130879,O=CC1=CON=NC1=O,2.88085,0.78158,0.64494,1.0154,60.58,-0.2695,-0.0796,0.1899,1578.4362,0.058832,-488.751552,-488.740619,-488.739675,-488.793928,31.232,-1256.5610446311,-1259.477078954,-1265.402018932,-1186.253053744 -gdb_130880,C#Cc1nc(on1)C=O,7.33158,0.92303,0.81982,2.8279,69.17,-0.2884,-0.1072,0.1812,1263.9522,0.064439,-451.507611,-451.500179,-451.499235,-451.540025,26.042,-1240.161724425,-1245.275295266,-1251.200235244,-1163.8585125521 -gdb_130881,C(=O)c1nc(no1)C#N,7.3581,0.92347,0.8205,2.3602,62.69,-0.3132,-0.1277,0.1855,1235.9602,0.053933,-467.60435,-467.597251,-467.596307,-467.636594,24.102,-1152.262146232,-1156.695497317,-1162.02744129,-1082.229631796 -gdb_130882,c1c(=O)nc(on1)C=O,3.22377,1.36864,0.96075,3.462,61.12,-0.2753,-0.1195,0.1558,1085.937,0.0645,-488.667674,-488.660408,-488.659464,-488.7004,25.107,-1203.926844729,-1209.143954555,-1215.068894533,-1127.563391992 -gdb_130883,O=CC1=NC(=O)N=NO1,2.25734,0.88849,0.67128,0.5273,54.97,-0.2811,-0.1128,0.1682,1508.5798,0.047839,-504.830174,-504.819423,-504.818479,-504.872319,30.107,-1157.292885885,-1159.433946593,-1164.765890566,-1093.217314386 -gdb_130884,c1c(nc(=O)[nH]n1)C=O,3.88604,1.2321,0.93549,2.124,65.48,-0.268,-0.1233,0.1447,1120.6064,0.078678,-468.837321,-468.830226,-468.829281,-468.869489,25.34,-1298.110925557,-1304.323892166,-1310.84120064,-1214.659758665 -gdb_130885,C(=O)c1nc(=O)[nH]nn1,4.02882,1.24596,0.95165,1.791,61.17,-0.2725,-0.1345,0.1379,1092.6741,0.065906,-484.857662,-484.850551,-484.849607,-484.890098,24.713,-1162.2709147821,-1167.584660994,-1173.509600972,-1085.365294269 -gdb_130886,c1c(nc(=O)on1)C=O,3.91779,1.23486,0.93892,2.8542,61.29,-0.2856,-0.1474,0.1382,1104.124,0.064557,-488.675631,-488.668411,-488.667467,-488.708366,25.078,-1208.9199338421,-1214.165909082,-1220.09084906,-1132.562128686 -gdb_130887,C(=O)c1nc(=O)onn1,3.3224,1.36609,0.9686,3.0962,57.11,-0.2947,-0.1657,0.129,1064.3018,0.051273,-504.699518,-504.692049,-504.691104,-504.733668,24.98,-1075.3050699811,-1079.505615227,-1084.836931691,-1006.212564027 -gdb_130888,C(=O)c1nc(on1)C=O,7.50297,0.89163,0.79692,3.0484,61.64,-0.2905,-0.1197,0.1708,1283.4354,0.064515,-488.68135,-488.673903,-488.672959,-488.714156,24.947,-1212.5086578131,-1217.61218851,-1223.537128488,-1136.1954057961 -gdb_130889,c1nc(c(=O)[nH]n1)C=O,2.88004,1.56858,1.0155,3.2459,66.52,-0.256,-0.1251,0.1308,1045.1636,0.078619,-468.829668,-468.822514,-468.82157,-468.861952,25.387,-1293.30859918,-1299.484542758,-1306.002478741,-1209.930223332 -gdb_130890,c1nc(c(=O)on1)C=O,3.28845,1.52787,1.04319,4.0505,62.26,-0.2712,-0.1452,0.126,1011.0925,0.06456,-488.668283,-488.661062,-488.660118,-488.701049,25.096,-1204.30899771,-1209.554345441,-1215.479285419,-1127.9706453331 -gdb_130891,c1c2n(nc1C=O)CC2,5.82028,1.06295,0.90922,6.3478,77.67,-0.2421,-0.0426,0.1995,1217.1638,0.114435,-416.801647,-416.794424,-416.79348,-416.833704,26.499,-1560.662573684,-1569.462132391,-1577.759056389,-1457.6494412261 -gdb_130892,C1Cn2c1nc(n2)C=O,6.09428,1.08336,0.93079,6.3628,72.5,-0.2523,-0.0556,0.1966,1180.936,0.102758,-432.858883,-432.851776,-432.850832,-432.890931,25.492,-1447.974507464,-1455.957676962,-1463.6616049551,-1351.3331013921 -gdb_130893,C(=O)c1nnc(o1)C=O,7.29103,0.89267,0.7953,4.5738,64.59,-0.2951,-0.124,0.171,1285.0787,0.064291,-488.689638,-488.682188,-488.681244,-488.722377,24.995,-1217.709452405,-1222.811100575,-1228.736040553,-1141.354157285 -gdb_130894,C#Cc1cc(n[nH]1)C=O,7.40747,0.86879,0.77759,5.0159,79.35,-0.2513,-0.055,0.1963,1346.7707,0.089532,-415.605698,-415.597996,-415.597052,-415.638202,27.991,-1438.045432557,-1444.7673089651,-1451.8782409531,-1348.683758394 -gdb_130895,c1c(n[nH]c1C#N)C=O,7.38074,0.87014,0.77838,0.9757,72.47,-0.2701,-0.0741,0.196,1316.9324,0.079198,-431.706184,-431.698839,-431.697895,-431.738541,25.887,-1352.497130587,-1358.553847455,-1365.071783438,-1269.420586568 -gdb_130896,c1cc(=O)[nH]nc1C=O,5.171,1.05498,0.87621,2.4966,72.56,-0.2582,-0.0948,0.1634,1201.7848,0.090566,-452.789357,-452.782205,-452.78126,-452.821373,26.202,-1416.617255225,-1423.683634074,-1430.793938553,-1326.6933329981 -gdb_130897,c1c(=O)[nH]nc(n1)C=O,5.36069,1.0784,0.89779,1.2579,68.17,-0.2696,-0.1081,0.1615,1164.1849,0.078538,-468.833263,-468.826196,-468.825252,-468.865278,25.406,-1295.564494035,-1301.795030896,-1308.312966879,-1212.017318266 -gdb_130898,c1c(n[nH]c(=O)n1)C=O,5.39231,1.07137,0.89379,1.3133,68.22,-0.2723,-0.1163,0.1561,1167.1822,0.078596,-468.834275,-468.827196,-468.826252,-468.866446,25.269,-1296.199533143,-1302.4225398961,-1308.940475879,-1212.750248778 -gdb_130899,C#Cc1c[nH]nc1C=O,2.2306,1.62331,0.93955,5.1614,76.04,-0.247,-0.0561,0.1909,1139.7295,0.089606,-415.605104,-415.597422,-415.596478,-415.637582,28.096,-1437.672692211,-1444.407118799,-1451.518050787,-1348.294702814 -gdb_130900,c1c(c(n[nH]1)C=O)C#N,2.25156,1.62136,0.94259,5.6617,69.68,-0.2679,-0.0747,0.1932,1114.3569,0.079394,-431.708571,-431.701267,-431.700323,-431.740915,25.872,-1353.99499457,-1360.077439307,-1366.59537529,-1270.910292934 -gdb_130901,C#Cc1c(n[nH]n1)C=O,2.31111,1.61656,0.95121,2.8793,71.71,-0.2631,-0.0707,0.1924,1113.3631,0.07807,-431.642723,-431.635257,-431.634313,-431.675105,26.737,-1312.674781938,-1318.655570217,-1325.1735062,-1229.613925644 -gdb_130902,C(=O)c1c(n[nH]n1)C#N,2.33279,1.61492,0.95429,3.591,65.42,-0.2823,-0.0905,0.1917,1088.7029,0.067632,-447.742608,-447.735475,-447.734531,-447.774873,24.708,-1226.749347059,-1232.049915582,-1237.97485556,-1149.992446179 -gdb_130903,C(=O)c1c(n[nH]n1)C=O,2.78625,1.34,0.90483,1.3411,65.05,-0.2746,-0.0914,0.1832,1151.3438,0.07816,-468.814228,-468.806748,-468.805804,-468.847042,25.526,-1283.61986022,-1289.5912358641,-1296.1091718471,-1200.574064142 -gdb_130904,C#Cc1cc(no1)C=O,7.66404,0.87455,0.78498,5.0839,75,-0.2674,-0.0833,0.1841,1324.3763,0.075973,-435.447899,-435.440258,-435.439314,-435.480523,27.188,-1351.296078361,-1357.167680074,-1363.6856160571,-1268.747269411 -gdb_130905,c1c(noc1C#N)C=O,7.63591,0.87535,0.78533,3.2874,68,-0.2906,-0.1049,0.1857,1296.0334,0.065514,-451.545136,-451.537827,-451.536883,-451.577623,25.201,-1263.7089996501,-1268.899754098,-1274.824694076,-1187.4515959341 -gdb_130906,C#Cc1nc(no1)C=O,7.43802,0.91387,0.81388,4.2947,69.35,-0.2816,-0.0941,0.1875,1271.0509,0.064402,-451.507796,-451.500339,-451.499394,-451.540282,26.03,-1240.27781359,-1245.375696706,-1251.300009175,-1164.019782365 -gdb_130907,C(=O)c1nc(on1)C#N,7.4239,0.91399,0.8138,1.1203,62.82,-0.2995,-0.1183,0.1812,1244.5703,0.053781,-467.601404,-467.594259,-467.593315,-467.633736,24.179,-1150.4135047181,-1154.817990389,-1160.1499343621,-1080.436211074 -gdb_130908,c1cc(=O)onc1C=O,5.1536,1.06708,0.88403,5.1728,66.85,-0.2844,-0.118,0.1665,1180.8483,0.076343,-472.625383,-472.618071,-472.617127,-472.657839,26.088,-1325.9930329541,-1332.070457619,-1338.588393602,-1243.08277882 -gdb_130909,c1c(=O)onc(n1)C=O,5.33257,1.09061,0.90543,3.3238,62.34,-0.2861,-0.1346,0.1515,1143.8991,0.064408,-488.66871,-488.661496,-488.660552,-488.701191,25.215,-1204.576944053,-1209.826684347,-1215.751624325,-1128.059751611 -gdb_130910,c1c(noc(=O)n1)C=O,5.37306,1.08118,0.90007,4.0083,62.57,-0.2901,-0.1409,0.1492,1148.6256,0.064256,-488.668641,-488.661349,-488.660405,-488.701681,25.228,-1204.533645932,-1209.734440524,-1215.6593805021,-1128.367231021 -gdb_130911,C#Cc1conc1C=O,2.2247,1.62124,0.93781,4.7286,70.84,-0.2653,-0.082,0.1833,1127.4621,0.076095,-435.447615,-435.439988,-435.439044,-435.480249,27.29,-1351.117865805,-1356.9982526441,-1363.5161886271,-1268.575331945 -gdb_130912,c1c(c(no1)C=O)C#N,2.24848,1.6158,0.94017,2.8978,64.8,-0.2895,-0.1003,0.1892,1103.0423,0.065759,-451.54853,-451.541254,-451.54031,-451.58105,25.183,-1265.8387651961,-1271.050227441,-1276.975167419,-1189.6020692771 -gdb_130913,c1conc(c1=O)C=O,2.75592,1.5885,1.00768,4.2927,64.93,-0.2555,-0.1048,0.1507,1055.2654,0.076682,-472.611342,-472.604009,-472.603064,-472.643993,25.981,-1317.182179085,-1323.246426061,-1329.763734535,-1234.394289206 -gdb_130914,c1nc(=O)c(no1)C=O,2.86981,1.59388,1.02474,2.6681,59.89,-0.2701,-0.1211,0.149,1025.1228,0.064792,-488.668374,-488.66108,-488.660135,-488.701448,25.026,-1204.366101029,-1209.565640603,-1215.4899530721,-1128.221021424 -gdb_130915,C#Cc1c(non1)C=O,2.29534,1.6165,0.94851,4.0515,66.8,-0.2859,-0.1008,0.1851,1102.8118,0.063961,-451.467315,-451.459846,-451.458902,-451.499874,26.276,-1214.875621761,-1219.9659747691,-1225.8909147471,-1138.663398693 -gdb_130916,C(=O)c1c(non1)C#N,2.31933,1.61169,0.95091,0.1406,60.96,-0.3049,-0.1213,0.1836,1079.2258,0.053361,-467.563485,-467.556318,-467.555374,-467.595943,24.396,-1126.618990947,-1131.00967142,-1136.341615393,-1056.720763437 -gdb_130917,C(=O)c1c(non1)C=O,2.78037,1.33073,0.89999,2.3183,60.16,-0.2966,-0.1144,0.1822,1144.403,0.063785,-488.635856,-488.628271,-488.627327,-488.669114,25.282,-1183.960763367,-1188.977697822,-1194.9026378,-1107.931145418 -gdb_130918,c1c(=O)c(non1)C=O,2.82684,1.56262,1.00634,2.4505,61.98,-0.269,-0.1204,0.1487,1040.4299,0.063845,-488.616665,-488.609377,-488.608433,-488.649243,25.51,-1171.918238148,-1177.121542776,-1183.046482754,-1095.461914079 -gdb_130919,O=CC1=NON=NC1=O,2.32344,0.86405,0.76841,3.3166,60.35,-0.2474,-0.1086,0.1387,1432.2319,0.045528,-504.72313,-504.71211,-504.711165,-504.764621,31.233,-1090.1218124891,-1092.094073276,-1097.42538974,-1025.635850104 -gdb_130920,O=CC1CC2=CC=NN12,4.50811,1.19684,1.01702,1.8488,72.5,-0.245,-0.0462,0.1988,1119.215,0.113723,-416.792907,-416.785497,-416.784553,-416.826019,26.604,-1555.1781450241,-1563.8603595481,-1572.157283546,-1452.8270345611 -gdb_130921,O=CC1CC2=CN=NN12,3.53815,1.44034,1.16412,6.2438,68.94,-0.2599,-0.0542,0.2057,1012.2702,0.101748,-432.82429,-432.817126,-432.816182,-432.856803,25.582,-1426.2670886271,-1434.2144901121,-1441.918418105,-1329.9174742401 -gdb_130922,O=CC1CC2=NC=NN12,4.72525,1.19494,1.02011,1.9857,67.68,-0.2615,-0.0562,0.2053,1096.0023,0.10212,-432.850342,-432.843092,-432.842148,-432.883287,25.508,-1442.6149530951,-1450.5083888061,-1458.212316799,-1346.5364225961 -gdb_130923,O=CC1CN2N=CC=C12,4.22795,1.21702,1.06856,3.0433,72.87,-0.2426,-0.0409,0.2017,1096.7641,0.114158,-416.7936,-416.786294,-416.78535,-416.826317,26.378,-1555.6130087611,-1564.360484221,-1572.657408219,-1453.0140322431 -gdb_130924,O=CC1CN2N=CN=C12,4.32694,1.23547,1.08309,2.7325,68.02,-0.2588,-0.0495,0.2093,1067.4025,0.102627,-432.851248,-432.844087,-432.843143,-432.883902,25.256,-1443.183476249,-1451.1327602611,-1458.836688254,-1346.922340631 -gdb_130925,O=CC1CN2N=NC=C12,4.2909,1.21406,1.07391,4.5865,68.78,-0.2607,-0.0519,0.2088,1074.8644,0.101997,-432.826872,-432.819723,-432.818779,-432.859356,25.511,-1427.887316865,-1435.8441309851,-1443.548058978,-1331.519504717 -gdb_130926,c1c(nncn1)CC=O,4.48001,0.98835,0.88387,1.9074,71.09,-0.2476,-0.0848,0.1628,1251.661,0.101121,-432.880263,-432.872643,-432.871698,-432.913895,26.606,-1461.3906498841,-1469.0519072651,-1476.755207749,-1365.7432180681 -gdb_130927,c1c(ncnn1)CC=O,4.62615,0.96812,0.86895,1.9668,71.4,-0.2465,-0.0841,0.1625,1263.9843,0.101139,-432.881124,-432.873516,-432.872572,-432.914664,26.579,-1461.930935133,-1469.599722622,-1477.303650615,-1366.2257724891 -gdb_130928,c1c(nnnn1)CC=O,4.65348,0.9764,0.8778,3.199,67.91,-0.2652,-0.1028,0.1625,1238.5533,0.087387,-448.87361,-448.865862,-448.864918,-448.907418,26.556,-1308.611661163,-1315.303417139,-1322.414349127,-1219.4520448981 -gdb_130929,c1cnnc(n1)CC=O,4.52779,1.00266,0.89106,3.406,71.3,-0.2473,-0.0831,0.1643,1245.1076,0.100953,-432.881702,-432.874077,-432.873133,-432.915311,26.661,-1462.2936353351,-1469.9517551711,-1477.655683164,-1366.631770812 -gdb_130930,c1nc(nnn1)CC=O,4.72621,0.9964,0.89005,2.028,67.27,-0.2655,-0.1027,0.1628,1225.0391,0.088292,-448.905961,-448.898306,-448.897361,-448.93963,26.153,-1328.912204822,-1335.6623191351,-1342.772623614,-1239.665364806 -gdb_130931,C(C=O)c1[nH]c(=O)[nH]n1,6.62786,0.8189,0.73961,1.8278,64.44,-0.2335,-0.0364,0.1971,1409.1757,0.101116,-470.055158,-470.046908,-470.045964,-470.089385,28.806,-1434.462983676,-1441.728282878,-1449.432210871,-1338.9328960431 -gdb_130932,C(C=O)c1[nH]c(=O)on1,6.76603,0.8201,0.74169,4.4366,60.79,-0.2682,-0.0479,0.2202,1392.0656,0.088156,-489.909746,-489.901758,-489.900814,-489.943888,27.581,-1355.4865834631,-1362.027737279,-1369.1386692671,-1266.6407216981 -gdb_130933,C(C=O)c1noc(=O)o1,6.8097,0.83576,0.75513,2.471,57.21,-0.2847,-0.0555,0.2291,1359.0346,0.075505,-509.7811,-509.773371,-509.772427,-509.815077,26.216,-1287.0309991441,-1292.846125047,-1299.36406103,-1204.819162527 -gdb_130934,c1cn[nH]c1CCC=O,6.04836,0.69486,0.65401,1.7274,75.99,-0.24,-0.0321,0.2078,1640.2566,0.136782,-418.038256,-418.029633,-418.028688,-418.073707,30.055,-1708.7942307511,-1718.492382346,-1727.974670845,-1594.5399020671 -gdb_130935,c1cnoc1CCC=O,6.2689,0.70169,0.66565,2.3915,72.92,-0.2551,-0.0345,0.2206,1605.8097,0.123569,-437.89153,-437.883118,-437.882173,-437.926607,29.04,-1628.9932837121,-1637.9352869621,-1646.824579456,-1521.2418307951 -gdb_130936,c1c([nH]nn1)CCC=O,6.33818,0.69063,0.65007,2.646,72.04,-0.2573,-0.0397,0.2176,1621.6876,0.12468,-434.073659,-434.065203,-434.064259,-434.108907,29.027,-1582.4057605341,-1591.319525879,-1600.209445882,-1474.40142149 -gdb_130937,c1c(onn1)CCC=O,6.52927,0.69426,0.66145,2.2995,69.43,-0.2657,-0.0493,0.2164,1590.2559,0.110974,-453.932547,-453.924144,-453.9232,-453.967578,28.633,-1506.1276490211,-1514.1861195991,-1522.4830435971,-1404.7247046571 -gdb_130938,c1c(cn[nH]1)CCC=O,6.11685,0.67376,0.64009,2.2966,75.54,-0.2387,-0.0231,0.2156,1669.7532,0.136786,-418.036597,-418.027981,-418.027037,-418.072029,30.074,-1707.75319332,-1717.4557374781,-1726.938653486,-1593.486941965 -gdb_130939,c1c(nn[nH]1)CCC=O,6.35566,0.69075,0.65648,4.4922,72.12,-0.2474,-0.0228,0.2246,1618.6018,0.124649,-434.076011,-434.06759,-434.066646,-434.111173,29.075,-1583.8816617021,-1592.817389862,-1601.707309865,-1475.8233568841 -gdb_130940,c1c(con1)CCC=O,6.18351,0.66904,0.63677,1.653,71.67,-0.2554,-0.0327,0.2227,1657.3975,0.123598,-437.885832,-437.877407,-437.876463,-437.921007,29.022,-1625.4177374301,-1634.3515830631,-1643.241503066,-1517.727780395 -gdb_130941,c1c(nno1)CCC=O,6.35659,0.68567,0.65188,2.3679,68.52,-0.2589,-0.0473,0.2116,1608.4903,0.111071,-453.930404,-453.922054,-453.921109,-453.965391,28.536,-1504.7828972341,-1512.874625789,-1521.170922278,-1403.352342474 -gdb_130942,c1nc([nH]n1)CCC=O,6.62278,0.69564,0.65686,2.2467,71.57,-0.2557,-0.0307,0.225,1613.117,0.12543,-434.103184,-434.094806,-434.093862,-434.138354,28.739,-1600.932963759,-1609.8956748061,-1618.785594809,-1492.879679013 -gdb_130943,c1nc(on1)CCC=O,6.9918,0.69722,0.65259,1.4794,67.81,-0.2639,-0.0379,0.2259,1598.2083,0.111995,-453.956318,-453.948044,-453.9471,-453.991536,27.899,-1521.0441654601,-1529.183584699,-1537.480508697,-1419.7585652791 -gdb_130944,c1c[nH]nc1CCC=O,6.09112,0.69361,0.65524,4.2291,75.77,-0.2412,-0.0187,0.2225,1641.1172,0.136686,-418.040045,-418.031424,-418.03048,-418.075639,30.15,-1709.9168443521,-1719.616250965,-1729.099166973,-1595.7522494551 -gdb_130945,c1[nH]nc(n1)CCC=O,6.40801,0.70289,0.66628,4.9167,71.62,-0.2464,-0.0191,0.2273,1601.0217,0.125324,-434.103898,-434.095553,-434.094609,-434.138731,28.835,-1601.3810051851,-1610.364424029,-1619.254344032,-1493.1162499061 -gdb_130946,c1c(n[nH]n1)CCC=O,6.32329,0.68815,0.65581,2.4396,71.55,-0.2512,-0.0272,0.224,1620.9936,0.125288,-434.08113,-434.072685,-434.071741,-434.116886,28.813,-1587.093880273,-1596.014548217,-1604.90446822,-1479.4083158011 -gdb_130947,c1conc1CCC=O,6.28189,0.69059,0.64898,2.1393,71.8,-0.2572,-0.0299,0.2274,1627.5865,0.123604,-437.889917,-437.881522,-437.880578,-437.924945,29.07,-1627.9811116951,-1636.933782598,-1645.823702601,-1520.1989108371 -gdb_130948,c1nc(no1)CCC=O,6.50776,0.6992,0.66441,2.9422,67.78,-0.2588,-0.0337,0.2251,1585.196,0.112145,-453.955357,-453.947169,-453.946225,-453.990024,27.886,-1520.441129311,-1528.634514324,-1536.931438322,-1418.809771671 -gdb_130949,c1c(non1)CCC=O,6.35783,0.68801,0.64818,1.256,68.01,-0.2666,-0.0523,0.2143,1609.3827,0.111486,-453.913118,-453.90482,-453.903876,-453.948253,28.157,-1493.93577666,-1502.060135683,-1510.3570596811,-1392.5980932321 -gdb_130950,C(Cc1nnon1)C=O,6.53301,0.69694,0.66369,1.5578,64.77,-0.269,-0.0791,0.1899,1568.6513,0.099029,-469.957729,-469.949526,-469.948582,-469.992624,27.552,-1373.325409315,-1380.62020144,-1388.324129433,-1278.2144976941 -gdb_130951,c1cnn(c1)CCC=O,6.14278,0.72856,0.68936,2.0946,76.37,-0.2447,-0.0322,0.2126,1579.5143,0.136657,-418.033833,-418.025371,-418.024427,-418.069014,29.528,-1706.0187584441,-1715.8179389881,-1725.300854996,-1591.59500233 -gdb_130952,c1cn(nn1)CCC=O,6.30614,0.72625,0.68911,2.462,71.95,-0.2627,-0.0425,0.2202,1557.1185,0.124504,-434.069251,-434.060867,-434.059923,-434.104685,28.62,-1579.6397008621,-1588.598646855,-1597.488566858,-1471.7520784921 -gdb_130953,c1ncn(n1)CCC=O,6.43367,0.72385,0.68723,1.5013,71.55,-0.2634,-0.0397,0.2237,1558.6361,0.12539,-434.095188,-434.086918,-434.085974,-434.13009,28.231,-1595.9154017951,-1604.9458838141,-1613.835803817,-1487.6939446371 -gdb_130954,c1nncn1CCC=O,6.32354,0.71078,0.67305,4.2191,70.82,-0.2566,-0.0498,0.2069,1578.7423,0.1246,-434.081241,-434.072818,-434.071874,-434.116635,28.655,-1587.163533772,-1596.098006914,-1604.987926917,-1479.250811042 -gdb_130955,c1nnnn1CCC=O,6.51887,0.7219,0.68753,3.6121,67.61,-0.2755,-0.0508,0.2247,1538.8524,0.112528,-450.10965,-450.101399,-450.100455,-450.144871,27.648,-1456.386265609,-1464.539490046,-1472.836414044,-1354.742357789 -gdb_130956,c1cnn(n1)CCC=O,6.21881,0.73837,0.70101,2.2215,72.52,-0.2574,-0.0366,0.2209,1543.1856,0.125111,-434.076954,-434.068628,-434.067683,-434.112433,28.307,-1584.473402689,-1593.468744204,-1602.358036698,-1476.6140182241 -gdb_130957,c1nnn(n1)CCC=O,6.56811,0.73087,0.69598,2.4862,68.34,-0.2705,-0.0466,0.2239,1528.5029,0.113024,-450.115465,-450.107301,-450.106356,-450.150428,27.371,-1460.035230444,-1468.243048164,-1476.539344653,-1358.229425302 -gdb_130958,C(Cn1nnnn1)C=O,6.65122,0.73032,0.69722,3.2371,64.45,-0.2812,-0.0612,0.22,1507.0388,0.100145,-466.135388,-466.127242,-466.126298,-466.17074,26.774,-1323.932920907,-1331.262853536,-1338.966781529,-1228.7485907331 -gdb_130959,c1n[nH]c(=O)n1CC=O,3.41562,1.11283,0.88881,1.7813,63.73,-0.2365,-0.0476,0.1889,1218.455,0.101224,-470.04594,-470.037865,-470.03692,-470.079961,28.044,-1428.678605714,-1436.053718991,-1443.757019475,-1333.0192512271 -gdb_130960,c1noc(=O)n1CC=O,3.48918,1.10386,0.88862,2.9229,60.16,-0.2674,-0.0605,0.2068,1204.7519,0.088231,-489.899427,-489.891594,-489.89065,-489.933393,26.83,-1349.011318092,-1355.649735803,-1362.760667791,-1260.0550147431 -gdb_130961,c1[nH]c(=O)n(n1)CC=O,3.43861,1.12462,0.8934,4.4741,64.24,-0.233,-0.034,0.199,1214.8145,0.101168,-470.048259,-470.040215,-470.039271,-470.082244,28.02,-1430.133799085,-1437.528365141,-1445.232293134,-1334.451854274 -gdb_130962,c1nn(c(=O)o1)CC=O,3.5442,1.11375,0.89349,2.4734,60.31,-0.2552,-0.0461,0.2091,1199.7933,0.088533,-489.918443,-489.910619,-489.909675,-489.952402,26.726,-1360.9440292361,-1367.588094528,-1374.699026516,-1271.983333324 -gdb_130963,C(C=O)n1c(=O)[nH]nn1,3.46308,1.12381,0.89598,2.1788,60.87,-0.2611,-0.0498,0.2112,1196.9122,0.088733,-486.064048,-486.05608,-486.055136,-486.098135,27.198,-1291.437367342,-1297.990443829,-1305.101375817,-1202.196802416 -gdb_130964,C(C=O)n1c(=O)onn1,3.54164,1.11413,0.89529,1.0885,57.39,-0.2838,-0.0705,0.2134,1183.8632,0.075538,-505.920205,-505.912402,-505.911458,-505.95427,26.242,-1213.44552875,-1219.213591478,-1225.731527461,-1130.928722759 -gdb_130965,c1[nH]c(=NCC=O)[nH]n1,7.26949,0.7253,0.6622,4.459,70.57,-0.2069,-0.0149,0.1919,1566.6955,0.111989,-450.134159,-450.12524,-450.124296,-450.169979,30.035,-1471.76588369,-1479.4999321151,-1487.796856113,-1370.4978537611 -gdb_130966,c1[nH]c(=NCC=O)on1,7.38058,0.73259,0.66918,5.9776,67.18,-0.2355,-0.018,0.2175,1541.272,0.099358,-469.99127,-469.982804,-469.98186,-470.027132,28.649,-1394.372688684,-1401.502445942,-1409.206373935,-1299.868578266 -gdb_130967,C(C=O)N=c1[nH]nn[nH]1,7.58403,0.71845,0.65897,1.8072,66.94,-0.2306,-0.0311,0.1995,1551.4111,0.099676,-466.150764,-466.142069,-466.141125,-466.186319,29.147,-1333.581499291,-1340.566929479,-1348.270857472,-1238.5245534441 -gdb_130968,c1noc(=NCC=O)o1,7.3527,0.74158,0.67988,4.1987,62.97,-0.2525,-0.0291,0.2234,1509.078,0.087017,-489.859789,-489.85169,-489.850746,-489.895167,27.101,-1324.13811635,-1330.609616667,-1337.7205486551,-1236.067855709 -gdb_130969,C(C=O)N=c1onno1,7.00792,0.74919,0.69323,1.6334,59.93,-0.2617,-0.0813,0.1804,1472.1964,0.074111,-505.863256,-505.855236,-505.854292,-505.898023,26.638,-1177.709518709,-1183.341411984,-1189.859347967,-1095.633224036 -gdb_130970,c1cn[nH]c1NCC=O,6.63154,0.71337,0.66981,1.1906,72.75,-0.2214,-0.0396,0.1818,1588.7912,0.125183,-434.07604,-434.06751,-434.066566,-434.111253,29.812,-1583.899859463,-1592.7671891421,-1601.657109145,-1475.873557604 -gdb_130971,c1cnoc1NCC=O,4.21363,0.99843,0.83851,5.3907,69.36,-0.2201,-0.0327,0.1874,1298.6007,0.111878,-453.935703,-453.927393,-453.926448,-453.970071,29.254,-1508.1080674251,-1516.2248963401,-1524.521192829,-1406.289084594 -gdb_130972,c1c([nH]nn1)NCC=O,7.3499,0.70178,0.64814,3.6457,69.08,-0.2302,-0.0487,0.1815,1590.9024,0.112867,-450.112138,-450.103759,-450.102815,-450.146645,29.064,-1457.9475080011,-1466.0204112861,-1474.317335284,-1355.855558755 -gdb_130973,c1c(onn1)NCC=O,5.36859,0.81084,0.7568,3.9462,67.96,-0.2312,-0.0466,0.1845,1414.0516,0.098419,-469.979536,-469.970712,-469.969768,-470.015303,29.713,-1387.009498078,-1393.914607114,-1401.618535107,-1292.4457743051 -gdb_130974,c1c(cn[nH]1)NCC=O,4.00446,0.96819,0.81235,4.9157,71.61,-0.2024,-0.0289,0.1735,1340.3962,0.125326,-434.073415,-434.065066,-434.064122,-434.107698,29.976,-1582.2526483381,-1591.233557146,-1600.123477149,-1473.6427631091 -gdb_130975,c1c(nn[nH]1)NCC=O,4.09331,0.99791,0.83273,1.6931,67.82,-0.2169,-0.0387,0.1782,1293.2107,0.113281,-450.117656,-450.10949,-450.108545,-450.151826,28.868,-1461.4101026631,-1469.6166653651,-1477.912961854,-1359.1066828841 -gdb_130976,c1c(con1)NCC=O,3.94395,0.98637,0.82594,4.3652,67.58,-0.2251,-0.0421,0.183,1307.535,0.112251,-453.92414,-453.916033,-453.915089,-453.958214,28.751,-1500.8521808581,-1509.0963941001,-1517.3933180981,-1398.848710381 -gdb_130977,c1c(nno1)NCC=O,4.08033,0.99674,0.8332,3.4855,64.22,-0.2347,-0.0504,0.1843,1278.3763,0.099797,-469.970326,-469.962248,-469.961304,-470.00457,28.136,-1381.230140188,-1388.6033709381,-1396.307298931,-1285.710720208 -gdb_130978,c1nc(on1)NCC=O,5.31095,0.84224,0.78022,2.2184,65.38,-0.243,-0.0467,0.1963,1382.5979,0.100594,-470.006548,-469.998319,-469.997375,-470.041699,27.99,-1403.959771186,-1411.238248077,-1418.94217607,-1309.009501869 -gdb_130979,c1c[nH]nc1NCC=O,4.18081,0.96157,0.80951,2.3805,71.71,-0.2046,-0.0273,0.1773,1342.4387,0.125246,-434.082847,-434.074471,-434.073527,-434.117113,30.075,-1588.171313226,-1597.135279291,-1606.025199294,-1479.5507603441 -gdb_130980,c1[nH]nc(n1)NCC=O,4.37614,0.98293,0.8338,3.2124,67.59,-0.2182,-0.0181,0.2001,1299.6265,0.113927,-450.15056,-450.142399,-450.141454,-450.184556,28.807,-1482.057658799,-1490.2673590461,-1498.563655535,-1379.645052454 -gdb_130981,c1c(n[nH]n1)NCC=O,4.18227,0.97333,0.8188,2.8672,67.62,-0.2212,-0.0368,0.1843,1312.4451,0.113805,-450.122973,-450.114771,-450.113827,-450.157203,28.793,-1464.746568016,-1472.930540394,-1481.227464392,-1362.480798777 -gdb_130982,C(C=O)Nc1n[nH]nn1,4.49065,0.97642,0.83089,4.4927,64.25,-0.2362,-0.0329,0.2033,1283.8999,0.101687,-466.166486,-466.158429,-466.157484,-466.200632,27.84,-1343.447195789,-1350.8329767191,-1358.536277203,-1247.506089761 -gdb_130983,c1conc1NCC=O,4.18595,0.96074,0.80925,1.3147,67.88,-0.2319,-0.0409,0.191,1324.7369,0.112224,-453.933567,-453.925384,-453.92444,-453.967853,28.892,-1506.767708201,-1514.964230759,-1523.261154757,-1404.897269632 -gdb_130984,c1nc(no1)NCC=O,4.56282,0.94215,0.81523,3.7033,63.84,-0.241,-0.0311,0.2099,1312.2548,0.100655,-470.003151,-469.995029,-469.994084,-470.037516,27.942,-1401.828123113,-1409.173743467,-1416.877043951,-1306.384631722 -gdb_130985,c1c(non1)NCC=O,4.09936,0.98383,0.8228,4.108,64.22,-0.2488,-0.0544,0.1944,1290.5808,0.100087,-469.955702,-469.947613,-469.946669,-469.990063,28.013,-1372.053448572,-1379.419776723,-1387.123704716,-1276.607447145 -gdb_130986,C(C=O)Nc1nnon1,4.72688,0.91838,0.80298,3.7124,60.84,-0.2572,-0.0696,0.1876,1310.9112,0.087519,-486.003857,-485.99571,-485.994766,-486.038472,27.58,-1253.666973123,-1260.107725499,-1267.218657487,-1164.757732949 -gdb_130987,c1cn[nH]c1OCC=O,4.29134,0.96634,0.83792,2.2065,67.77,-0.2274,-0.045,0.1824,1303.3348,0.112722,-453.953006,-453.944897,-453.943952,-453.987091,28.741,-1518.9658556521,-1527.2088138761,-1535.5051103651,-1416.969287774 -gdb_130988,c1cnoc1OCC=O,7.21029,0.76513,0.69473,2.5605,65.72,-0.2425,-0.0472,0.1953,1495.0102,0.099129,-473.807774,-473.799575,-473.798631,-473.842525,27.826,-1440.1024070591,-1447.400336729,-1455.104264722,-1345.2613243081 -gdb_130989,c1c(onn1)OCC=O,7.68427,0.7469,0.68366,2.2525,63.02,-0.2568,-0.0541,0.2026,1491.6068,0.085744,-489.848761,-489.84018,-489.839236,-489.884058,28.16,-1317.2179470981,-1323.386988077,-1330.497920065,-1229.0968582281 -gdb_130990,c1c(cn[nH]1)OCC=O,7.19871,0.72696,0.66304,3.0382,68.5,-0.223,-0.036,0.187,1563.149,0.112418,-453.947856,-453.939544,-453.9386,-453.982407,28.829,-1515.7341843021,-1523.8497581991,-1532.146682197,-1414.030035618 -gdb_130991,c1c(nn[nH]1)OCC=O,7.41141,0.74999,0.68396,4.9831,65.05,-0.2389,-0.0342,0.2047,1508.8982,0.100298,-469.991417,-469.983255,-469.982311,-470.026093,27.78,-1394.4649325071,-1401.785452501,-1409.489380494,-1299.216596415 -gdb_130992,c1c(con1)OCC=O,7.3246,0.72135,0.65941,1.0311,64.59,-0.2483,-0.047,0.2014,1551.4109,0.09924,-473.796718,-473.788635,-473.787691,-473.830986,27.729,-1433.1646675551,-1440.535388269,-1448.239316262,-1338.020497957 -gdb_130993,c1c(nno1)OCC=O,7.45706,0.74389,0.67928,2.7632,61.57,-0.2574,-0.0543,0.2031,1498.6121,0.086707,-489.842221,-489.834109,-489.833165,-489.877075,27.119,-1313.1140382381,-1319.577380938,-1326.688312926,-1224.7149628811 -gdb_130994,c1nc(on1)OCC=O,7.5009,0.77729,0.70743,0.4855,60.85,-0.2775,-0.0542,0.2232,1454.6475,0.087918,-489.873426,-489.865468,-489.864524,-489.907867,26.494,-1332.6954565831,-1339.255435669,-1346.366367657,-1244.0372200091 -gdb_130995,c1c[nH]nc1OCC=O,7.16311,0.75318,0.68442,4.3913,68.54,-0.2299,-0.0277,0.2022,1529.5934,0.11231,-453.959364,-453.951021,-453.950076,-453.993898,28.99,-1522.955557874,-1531.051678992,-1539.3479754811,-1421.240741537 -gdb_130996,c1[nH]nc(n1)OCC=O,7.43216,0.766,0.69745,4.6352,64.12,-0.2491,-0.0327,0.2164,1487.4146,0.101132,-470.022393,-470.014336,-470.013392,-470.056647,27.483,-1413.9026512911,-1421.28905973,-1428.992987723,-1318.389506401 -gdb_130997,c1c(n[nH]n1)OCC=O,7.5262,0.74651,0.68203,1.8432,64.37,-0.2474,-0.0373,0.2101,1511.3971,0.100877,-469.997999,-469.989841,-469.988897,-470.032462,27.681,-1398.595196745,-1405.918226775,-1413.622154768,-1303.213201236 -gdb_130998,C(C=O)Oc1n[nH]nn1,7.67369,0.7632,0.69718,3.0675,60.66,-0.2718,-0.0447,0.2271,1467.4084,0.088925,-486.037496,-486.029558,-486.028614,-486.071932,26.436,-1274.775748374,-1281.347650131,-1288.458582119,-1185.754184089 -gdb_130999,c1conc1OCC=O,7.29204,0.74943,0.68247,3.5511,64.8,-0.2657,-0.0383,0.2275,1514.9293,0.099401,-473.80891,-473.800853,-473.799909,-473.843226,27.677,-1440.8152572831,-1448.202293231,-1455.9062212241,-1345.701208117 -gdb_131000,c1nc(no1)OCC=O,7.59155,0.76057,0.69431,2.3639,60.43,-0.2742,-0.0438,0.2304,1475.1137,0.088089,-489.87331,-489.865455,-489.864511,-489.907444,26.372,-1332.6226655391,-1339.247278052,-1346.35821004,-1243.771783702 -gdb_131001,c1c(non1)OCC=O,7.5811,0.74064,0.67758,2.3575,61.06,-0.2792,-0.0504,0.2288,1502.9652,0.087214,-489.829834,-489.821882,-489.820938,-489.864122,26.81,-1305.3410842551,-1311.904828395,-1319.015760383,-1216.586838804 -gdb_131002,C(C=O)Oc1nnon1,7.78189,0.75266,0.68925,0.7926,57.43,-0.2859,-0.08,0.2059,1464.7132,0.074963,-505.872536,-505.864693,-505.863748,-505.906721,26.033,-1183.5328022291,-1189.275764597,-1195.793073071,-1101.091297318 -gdb_131003,C#Cc1cnn(c1)C=O,7.11702,0.89839,0.7977,3.8275,79.64,-0.2487,-0.0616,0.1871,1317.5084,0.089282,-415.610042,-415.602475,-415.601531,-415.642359,27.673,-1440.7713316531,-1447.577921776,-1454.688853764,-1351.292313307 -gdb_131004,c1c(cn(n1)C=O)C#N,7.07241,0.90067,0.79893,2.3336,72.45,-0.2872,-0.0814,0.2057,1286.6882,0.079069,-431.713294,-431.706107,-431.705163,-431.745443,25.476,-1356.9587195771,-1363.114582867,-1369.63251885,-1273.7516536861 -gdb_131005,c1c(cn(n1)C=O)C=O,7.15556,0.87607,0.78051,3.9485,72.09,-0.268,-0.0792,0.1888,1328.7804,0.089676,-452.787421,-452.779951,-452.779007,-452.819967,26.233,-1415.402397801,-1422.269228788,-1429.380160776,-1325.8110553441 -gdb_131006,c1c(nnn1C=O)C=O,7.47053,0.8862,0.79222,6.1667,67.51,-0.2726,-0.0935,0.1791,1300.5997,0.076813,-468.812862,-468.805384,-468.80444,-468.845519,25.715,-1282.762682926,-1288.735313588,-1295.253249571,-1199.618367935 -gdb_131007,C#Cc1cn(nn1)C=O,7.57564,0.90796,0.81079,5.0764,74.96,-0.2603,-0.0806,0.1797,1286.9739,0.076706,-431.638776,-431.631272,-431.630327,-431.671106,26.932,-1310.198003915,-1316.1549468521,-1322.672255326,-1227.1045171531 -gdb_131008,c1c(nnn1C=O)C#N,7.52542,0.9098,0.81167,5.0014,67.93,-0.3011,-0.1004,0.2007,1257.4512,0.066301,-447.739546,-447.732386,-447.731442,-447.771725,24.884,-1224.827914501,-1230.111540281,-1236.036480259,-1148.017047847 -gdb_131009,C#Cc1ccn(n1)C=O,4.37497,1.05604,0.8507,4.3057,79.7,-0.2547,-0.0627,0.192,1249.4766,0.089186,-415.608259,-415.600741,-415.599797,-415.640551,27.638,-1439.652483106,-1446.4898211701,-1453.600753158,-1350.157777035 -gdb_131010,c1cn(nc1C#N)C=O,4.37016,1.05955,0.85279,6.4052,72.26,-0.2939,-0.0841,0.2098,1220.2975,0.078859,-431.710197,-431.703033,-431.702089,-431.742325,25.554,-1355.015324204,-1361.185620201,-1367.703556184,-1271.795080624 -gdb_131011,c1cn(ncc1=O)C=O,5.21501,1.08958,0.90127,3.853,73.94,-0.2504,-0.0818,0.1686,1172.1232,0.09039,-452.781403,-452.774346,-452.773402,-452.813274,25.98,-1411.6260486391,-1418.752040843,-1425.862972831,-1321.611137607 -gdb_131012,c1cn(nnc1=O)C=O,5.17367,1.1217,0.92184,6.007,69.51,-0.2543,-0.0992,0.1551,1137.819,0.07702,-468.800481,-468.793278,-468.792333,-468.832826,25.864,-1274.993493997,-1281.138689634,-1287.655998108,-1191.653396198 -gdb_131013,c1cn(nc1C=O)C=O,3.50868,1.14137,0.86122,6.4197,71.33,-0.2641,-0.0856,0.1784,1225.8518,0.089318,-452.781674,-452.774194,-452.77325,-452.814299,26.38,-1411.7961035781,-1418.6566594751,-1425.767591463,-1322.2543343321 -gdb_131014,C#Cc1ncn(n1)C=O,4.69877,1.05237,0.8598,2.5816,74.4,-0.2673,-0.0761,0.1911,1223.8779,0.077589,-431.664356,-431.656974,-431.65603,-431.696626,26.465,-1326.249684135,-1332.28318317,-1338.801119153,-1243.118546833 -gdb_131015,c1nc(nn1C=O)C#N,4.68498,1.05617,0.86187,5.8863,67.11,-0.3089,-0.0982,0.2107,1195.3587,0.067174,-447.763841,-447.756803,-447.755859,-447.795938,24.453,-1240.073245656,-1245.433427534,-1251.358367512,-1163.210923264 -gdb_131016,c1c(=O)ncn(n1)C=O,5.4019,1.11166,0.92194,2.992,68.26,-0.2644,-0.0927,0.1716,1135.2037,0.078514,-468.834575,-468.827578,-468.826633,-468.866695,25.009,-1296.387785843,-1302.662248334,-1309.179556808,-1212.906498519 -gdb_131017,c1nc(=O)nnn1C=O,5.06128,1.16386,0.97142,4.9059,63.55,-0.2698,-0.1107,0.1591,1085.3608,0.065116,-484.852568,-484.845504,-484.84456,-484.884765,24.907,-1159.074383936,-1164.417623071,-1170.342563049,-1082.018788772 -gdb_131018,c1nc(nn1C=O)C=O,5.30786,0.98567,0.8313,3.8811,66.38,-0.2732,-0.0948,0.1783,1246.7322,0.077897,-468.84081,-468.833483,-468.832539,-468.873335,25.217,-1300.300304458,-1306.367688979,-1312.885624962,-1217.073158279 -gdb_131019,C#Cc1cnn(n1)C=O,6.87592,0.94125,0.82791,3.2509,75.91,-0.2689,-0.0794,0.1895,1264.1096,0.077618,-431.649257,-431.641898,-431.640953,-431.681438,26.435,-1316.774925744,-1322.8228574861,-1329.34016596,-1233.587940141 -gdb_131020,c1c(nn(n1)C=O)C#N,6.84989,0.94274,0.82869,0.9738,68.7,-0.3095,-0.1011,0.2084,1235.3266,0.06717,-447.749157,-447.742135,-447.741191,-447.781189,24.428,-1230.8589035,-1236.2291255221,-1242.1540655,-1153.955793023 -gdb_131021,c1c(=O)cnn(n1)C=O,5.36361,1.11412,0.9225,1.7315,70.66,-0.2591,-0.0988,0.1602,1136.6298,0.078147,-468.808901,-468.80194,-468.800996,-468.840739,25.191,-1280.277119777,-1286.574172592,-1293.092108575,-1196.618874915 -gdb_131022,c1c(=O)nnn(n1)C=O,5.33321,1.14656,0.94368,4.0389,65.79,-0.2612,-0.1143,0.147,1102.4993,0.065,-484.826645,-484.819559,-484.818615,-484.859132,24.888,-1142.807468129,-1148.136902066,-1154.061842044,-1065.933850575 -gdb_131023,c1c(nn(n1)C=O)C=O,5.29304,0.98265,0.82878,1.8463,67.58,-0.2779,-0.1006,0.1773,1250.6421,0.07775,-468.822203,-468.814869,-468.813925,-468.854746,25.217,-1288.624244495,-1294.687236453,-1301.205172436,-1205.408393478 -gdb_131024,C#Cc1ccnn1C=O,2.30863,1.73512,0.9906,4.2938,77.68,-0.2546,-0.0669,0.1878,1091.7513,0.089416,-415.609949,-415.602437,-415.601493,-415.642178,27.539,-1440.712973316,-1447.554076434,-1454.665008422,-1351.178734178 -gdb_131025,c1cnn(c1C#N)C=O,2.31401,1.74665,0.99535,3.1918,71.34,-0.2903,-0.0892,0.201,1065.9659,0.079037,-431.709996,-431.70283,-431.701886,-431.742093,25.461,-1354.889194895,-1361.0582358741,-1367.576171857,-1271.649498536 -gdb_131026,c1cnn(c1C=O)C=O,2.76904,1.41388,0.93597,1.4255,71.06,-0.2797,-0.0956,0.184,1133.1939,0.089559,-452.782056,-452.77454,-452.773596,-452.814666,26.329,-1412.035812016,-1418.873777589,-1425.984709577,-1322.484630135 -gdb_131027,c1cc(=O)n(nc1)C=O,2.82646,1.67801,1.05292,4.5194,69.75,-0.262,-0.096,0.166,1032.0246,0.090388,-452.792816,-452.785729,-452.784785,-452.824748,25.946,-1418.787808856,-1425.89497579,-1433.005907778,-1328.811175873 -gdb_131028,c1cnn(c(=O)n1)C=O,2.9238,1.69648,1.07356,3.6649,65.63,-0.2722,-0.1172,0.155,1000.1557,0.078257,-468.838188,-468.831137,-468.830193,-468.870529,25.046,-1298.65497586,-1304.895552865,-1311.413488848,-1215.312368025 -gdb_131029,C#Cc1ncnn1C=O,2.36296,1.74521,1.00382,3.2136,72.31,-0.276,-0.0831,0.193,1064.5831,0.077824,-431.66614,-431.658781,-431.657837,-431.698338,26.346,-1327.369160191,-1333.417091933,-1339.935027916,-1244.192842241 -gdb_131030,c1nc(n(n1)C=O)C#N,2.36589,1.75834,1.00868,1.0761,66.13,-0.3115,-0.1072,0.2044,1039.4502,0.067271,-447.762843,-447.755807,-447.754863,-447.794901,24.412,-1239.446991674,-1244.80842857,-1250.733368548,-1162.560196431 -gdb_131031,c1nc(n(n1)C=O)C=O,2.84726,1.41965,0.94731,1.2003,66.01,-0.2911,-0.1114,0.1796,1107.8067,0.077695,-468.834103,-468.826668,-468.825723,-468.866831,25.341,-1296.091601595,-1302.091215144,-1308.608523618,-1212.991839743 -gdb_131032,c1c(=O)n(ncn1)C=O,2.90412,1.66953,1.0601,2.1042,65.46,-0.2671,-0.1168,0.1502,1008.6736,0.078427,-468.835571,-468.828569,-468.827625,-468.867518,25.08,-1297.012784807,-1303.284109753,-1309.802045736,-1213.422938426 -gdb_131033,C#Cc1nnn(n1)C=O,7.36487,0.94785,0.83978,3.3855,70.84,-0.285,-0.0984,0.1865,1236.3093,0.065042,-447.680421,-447.673112,-447.672168,-447.712623,25.702,-1187.726444876,-1192.916571815,-1198.841511793,-1110.930010929 -gdb_131034,C(=O)n1nc(nn1)C#N,7.32567,0.94916,0.84028,3.0328,63.84,-0.3281,-0.1205,0.2077,1208.6225,0.054467,-463.777381,-463.770387,-463.769443,-463.809437,23.804,-1099.965546172,-1104.464158193,-1109.796102166,-1029.454869878 -gdb_131035,C(=O)n1nnc(=O)nn1,4.98297,1.20369,1.01489,2.7965,60.37,-0.2725,-0.1294,0.1432,1042.0558,0.052223,-500.84478,-500.837856,-500.836912,-500.876675,24.33,-1005.5831725,-1010.125082642,-1015.457026615,-934.715443585 -gdb_131036,C(=O)c1nnn(n1)C=O,7.48104,0.91816,0.81779,3.9824,62.89,-0.2882,-0.1132,0.175,1252.802,0.065125,-484.854546,-484.847236,-484.846292,-484.887085,24.623,-1160.315596738,-1165.504468659,-1171.429408637,-1083.474609652 -gdb_131037,C#Cc1cnnn1C=O,2.32722,1.72842,0.99181,5.3475,72.9,-0.2702,-0.0862,0.184,1074.6899,0.07696,-431.640184,-431.632725,-431.631781,-431.672471,26.782,-1311.081536587,-1317.066717429,-1323.584653412,-1227.961066938 -gdb_131038,c1c(n(nn1)C=O)C#N,2.33491,1.7363,0.9958,1.7947,66.65,-0.3056,-0.1089,0.1966,1049.7586,0.066487,-447.738081,-447.73095,-447.730006,-447.77025,24.775,-1223.908613816,-1229.210437357,-1235.135377335,-1147.091472072 -gdb_131039,c1c(n(nn1)C=O)C=O,2.79649,1.41149,0.93803,2.841,66.02,-0.2931,-0.1122,0.1809,1115.9479,0.076967,-468.810814,-468.803306,-468.802362,-468.843556,25.662,-1281.477544494,-1287.431349886,-1293.949285869,-1198.386567768 -gdb_131040,O=CN1N=NC=CC1=O,2.80324,1.71578,1.06434,3.6118,65.34,-0.2763,-0.1148,0.1614,1007.4177,0.077534,-468.811793,-468.804672,-468.803728,-468.843874,25.48,-1282.091875805,-1288.28852718,-1294.806463163,-1198.5861156301 -gdb_131041,c1nc(=O)n(nn1)C=O,2.91145,1.72886,1.08473,1.4888,60.81,-0.2819,-0.1364,0.1456,976.5017,0.065546,-484.860407,-484.853314,-484.85237,-484.892916,24.558,-1163.993426987,-1169.318468361,-1175.243408339,-1087.133614631 -gdb_131042,c1c(nncn1)NC=O,4.58987,1.16356,0.92824,5.3322,70.65,-0.2381,-0.0787,0.1594,1150.2168,0.090603,-448.948743,-448.941413,-448.940469,-448.982247,25.797,-1355.75829486,-1362.712349598,-1369.823281586,-1266.407915859 -gdb_131043,c1c(ncnn1)NC=O,4.70129,1.14186,0.91872,4.3899,70.29,-0.2411,-0.0741,0.1671,1156.2762,0.090961,-448.954458,-448.947215,-448.946271,-448.987175,25.621,-1359.344508795,-1366.353156816,-1373.464088804,-1269.500280211 -gdb_131044,c1c(nnnn1)NC=O,4.69141,1.16014,0.93013,6.9342,66.8,-0.2565,-0.0933,0.1632,1130.1542,0.077094,-464.944882,-464.937496,-464.936552,-464.977922,25.603,-1204.731311267,-1210.761045248,-1217.278981231,-1121.467142057 -gdb_131045,c1cnnc(n1)NC=O,4.52825,1.19443,0.94513,5.1705,70.88,-0.2394,-0.0781,0.1614,1137.3318,0.090935,-448.956573,-448.949382,-448.948438,-448.989248,25.536,-1360.67169033,-1367.712968819,-1374.823900807,-1270.801106368 -gdb_131046,c1nc(nnn1)NC=O,4.65999,1.19661,0.95212,5.5158,66.25,-0.2591,-0.0952,0.1639,1111.413,0.078437,-464.98328,-464.976099,-464.975154,-465.015919,24.903,-1228.826401849,-1234.984775175,-1241.502083649,-1145.31060153 -gdb_131047,C(=O)Nc1[nH]c(=O)[nH]n1,3.80204,1.1897,0.90615,4.8013,63.66,-0.2195,-0.0289,0.1906,1164.3407,0.091417,-486.134759,-486.127139,-486.126195,-486.167326,27.523,-1335.809156241,-1342.58060586,-1349.691537848,-1245.614777635 -gdb_131048,C(=O)Nc1[nH]c(=O)on1,5.97572,0.96912,0.83389,7.3727,59.3,-0.2549,-0.0367,0.2182,1240.5587,0.077405,-505.974315,-505.966484,-505.96554,-506.008383,27.149,-1247.40004074,-1253.150533216,-1259.668469199,-1164.885117276 -gdb_131049,C(=O)Nc1noc(=O)o1,6.02746,0.99546,0.85436,5.326,55.7,-0.2778,-0.0488,0.229,1203.1521,0.065279,-525.849804,-525.842493,-525.841548,-525.882541,25.366,-1181.539206136,-1186.727450548,-1192.651763017,-1104.926632326 -gdb_131050,c1cn[nH]c1CNC=O,3.77153,1.15263,0.94273,4.9893,71.2,-0.2376,0.0057,0.2434,1200.9322,0.127361,-434.114925,-434.107016,-434.106072,-434.147991,28.753,-1608.3005469281,-1617.5575596961,-1626.447479699,-1498.926983246 -gdb_131051,c1cnoc1CNC=O,4.51897,0.90593,0.82829,0.7199,68.65,-0.2611,-0.0224,0.2387,1340.7365,0.113596,-453.962142,-453.954064,-453.95312,-453.997295,28.059,-1524.698777876,-1532.961188879,-1541.258112877,-1423.3723896101 -gdb_131052,c1c([nH]nn1)CNC=O,3.86184,1.15464,0.9466,6.4259,67.17,-0.2558,-0.006,0.2498,1175.3551,0.115223,-450.151026,-450.143267,-450.142323,-450.183983,27.739,-1482.350077993,-1490.812036858,-1499.108960856,-1379.2854897971 -gdb_131053,c1c(onn1)CNC=O,3.98453,1.05555,0.91237,4.0872,64.22,-0.2705,-0.0437,0.2267,1210.4063,0.100983,-470.002698,-469.994639,-469.993695,-470.037468,27.709,-1401.543861536,-1408.929014957,-1416.63294295,-1306.3545112901 -gdb_131054,c1c(cn[nH]1)CNC=O,3.90161,1.04238,0.88258,1.7338,70.57,-0.2384,0.0168,0.2552,1265.6017,0.127075,-434.109703,-434.10158,-434.100636,-434.143626,29.04,-1605.0236949301,-1614.146420772,-1623.036340775,-1496.187906461 -gdb_131055,c1c(nn[nH]1)CNC=O,3.9233,1.08344,0.91344,1.3702,66.88,-0.2533,-0.0029,0.2505,1215.6189,0.114885,-450.149246,-450.141301,-450.140357,-450.182973,28.075,-1481.2331119731,-1489.578354164,-1497.875278162,-1378.651705707 -gdb_131056,c1c(con1)CNC=O,3.86736,1.05951,0.89352,4.463,66.64,-0.2574,-0.0157,0.2417,1237.7517,0.11374,-453.958245,-453.950259,-453.949315,-453.992145,28.108,-1522.253375303,-1530.5735171341,-1538.870441132,-1420.14071826 -gdb_131057,c1c(nno1)CNC=O,3.86885,1.09903,0.9231,3.3556,63.3,-0.2672,-0.0417,0.2255,1190.6958,0.101165,-470.003211,-469.995288,-469.994343,-470.036964,27.654,-1401.8657736531,-1409.3362682981,-1417.039568782,-1306.0382467541 -gdb_131058,c1nc([nH]n1)CNC=O,3.8523,1.18467,0.96668,4.069,66.48,-0.2584,-0.0025,0.2559,1159.2068,0.115991,-450.179558,-450.171858,-450.170914,-450.212464,27.475,-1500.254164781,-1508.753146677,-1517.050070675,-1397.157573626 -gdb_131059,c1nc(on1)CNC=O,6.76843,0.80299,0.72113,2.8971,64.34,-0.2635,-0.0406,0.2229,1439.8525,0.101683,-470.02734,-470.019314,-470.018369,-470.062864,27.088,-1417.006938314,-1424.412799532,-1432.116100016,-1322.290729854 -gdb_131060,c1c[nH]nc1CNC=O,4.08213,1.0121,0.87047,3.5425,71.26,-0.2454,0.0181,0.2635,1284.3308,0.12689,-434.112577,-434.104408,-434.103463,-434.146879,29.167,-1606.827155796,-1615.921016224,-1624.810308718,-1498.2291932381 -gdb_131061,c1[nH]nc(n1)CNC=O,6.47445,0.8071,0.725,6.3863,67.98,-0.2441,-0.009,0.2351,1452.6037,0.115163,-450.175363,-450.167289,-450.166345,-450.210308,27.873,-1497.621764526,-1505.886058056,-1514.182982054,-1395.804664222 -gdb_131062,c1c(n[nH]n1)CNC=O,4.02248,1.05251,0.89514,3.494,66.85,-0.2579,-0.0067,0.2512,1235.9662,0.115438,-450.153378,-450.145398,-450.144454,-450.187391,27.912,-1483.825979161,-1492.149258537,-1500.446182535,-1381.424040469 -gdb_131063,c1conc1CNC=O,4.0638,1.03364,0.88212,1.6729,67.24,-0.2629,-0.0138,0.249,1250.2923,0.113764,-453.96267,-453.954723,-453.953779,-453.996478,28.113,-1525.030102628,-1533.37471731,-1541.671641308,-1422.8597147571 -gdb_131064,c1nc(no1)CNC=O,5.28138,0.84993,0.78162,4.4925,64.09,-0.2601,-0.0394,0.2206,1375.5584,0.10204,-470.025218,-470.017342,-470.016398,-470.05978,26.95,-1415.675364216,-1423.175351784,-1430.879279777,-1320.355492098 -gdb_131065,c1c(non1)CNC=O,3.97383,1.07521,0.90476,4.0223,63.3,-0.275,-0.0466,0.2283,1206.4086,0.101609,-469.986304,-469.978472,-469.977528,-470.019968,27.26,-1391.25647899,-1398.784076954,-1406.488004947,-1295.37310379 -gdb_131066,C(c1nnon1)NC=O,4.80824,0.8871,0.81941,3.0365,60.82,-0.2726,-0.0824,0.1902,1317.2612,0.088955,-486.026908,-486.019042,-486.018098,-486.061594,26.615,-1268.131683082,-1274.748765487,-1281.859697475,-1179.2669960471 -gdb_131067,c1c(nncn1)OC=O,5.56553,1.02452,0.87167,2.3991,65,-0.2595,-0.0939,0.1656,1199.4677,0.077966,-468.826824,-468.819733,-468.818788,-468.859226,24.745,-1291.523963584,-1297.7394402291,-1304.256748703,-1208.219633798 -gdb_131068,c1c(ncnn1)OC=O,5.78436,1.00181,0.85568,1.1327,64.93,-0.2581,-0.0882,0.1698,1212.786,0.077966,-468.830745,-468.823556,-468.822611,-468.863633,24.732,-1293.984426373,-1300.1384071361,-1306.65571561,-1210.985065961 -gdb_131069,c1c(nnnn1)OC=O,5.79141,1.01224,0.86449,1.9133,61.38,-0.2777,-0.1098,0.1679,1187.3847,0.06422,-484.820684,-484.813418,-484.812474,-484.853544,24.682,-1139.0668869801,-1144.2833692971,-1150.2083092751,-1062.427330283 -gdb_131070,c1cnnc(n1)OC=O,5.49948,1.05462,0.89082,4.4797,65.21,-0.2609,-0.0942,0.1667,1182.1599,0.07796,-468.829822,-468.822755,-468.821811,-468.86223,24.654,-1293.405235566,-1299.6357724271,-1306.15370841,-1210.104670834 -gdb_131071,c1nc(nnn1)OC=O,5.76608,1.04663,0.88856,1.7747,60.86,-0.2776,-0.1118,0.1658,1163.5913,0.065302,-484.854466,-484.847317,-484.846373,-484.887252,24.13,-1160.2653960181,-1165.555296888,-1171.4802368661,-1083.5794036551 -gdb_131072,C(=O)Oc1[nH]c(=O)[nH]n1,7.02164,0.86379,0.77754,0.761,58.51,-0.2395,-0.0345,0.205,1320.083,0.077826,-505.99714,-505.989342,-505.988398,-506.030283,27.091,-1261.722933665,-1267.4941339381,-1274.0120699211,-1178.627564376 -gdb_131073,C(=O)Oc1[nH]c(=O)on1,7.23514,0.86731,0.78077,2.4558,55.04,-0.2741,-0.0514,0.2227,1300.1161,0.06497,-525.850558,-525.843093,-525.842149,-525.883503,25.744,-1182.0123479221,-1187.103955948,-1193.028895926,-1105.5302959841 -gdb_131074,C(=O)Oc1noc(=O)o1,7.19938,0.89066,0.80072,1.6205,51.59,-0.3012,-0.0625,0.2387,1262.0416,0.05241,-545.71885,-545.711675,-545.710731,-545.751586,24.309,-1111.6353310451,-1116.020363937,-1121.35230791,-1041.759693859 -gdb_131075,c1cn[nH]c1COC=O,4.28926,0.89343,0.83262,3.575,68.38,-0.2532,-0.0086,0.2446,1348.7017,0.11396,-453.980276,-453.972225,-453.971281,-454.015053,27.916,-1536.0780260821,-1544.357379828,-1552.654303826,-1434.5156944321 -gdb_131076,c1cnoc1COC=O,4.40248,0.92181,0.8245,4.8105,65.74,-0.2765,-0.0376,0.2389,1324.7464,0.100689,-473.829921,-473.822048,-473.821104,-473.864315,26.982,-1453.9998488821,-1461.502346486,-1469.206274479,-1358.934745418 -gdb_131077,c1c([nH]nn1)COC=O,4.87068,0.86399,0.77693,5.2732,64.59,-0.27,-0.022,0.248,1368.7362,0.101568,-470.011853,-470.003899,-470.002955,-470.046684,27.052,-1407.2887064311,-1414.7397482971,-1422.44367629,-1312.1376342341 -gdb_131078,c1c(onn1)COC=O,5.26653,0.84142,0.75778,2.6012,61.7,-0.2877,-0.0541,0.2336,1376.508,0.087803,-489.87055,-489.862648,-489.861704,-489.904877,26.754,-1330.890740699,-1337.4858602891,-1344.596792277,-1242.1609680991 -gdb_131079,c1c(cn[nH]1)COC=O,4.24714,0.87472,0.8163,2.5035,67.65,-0.2538,0.0033,0.2571,1364.4784,0.114062,-453.979184,-453.971114,-453.97017,-454.014472,27.903,-1535.3927862541,-1543.6602173291,-1551.957141327,-1434.1511117031 -gdb_131080,c1c(nn[nH]1)COC=O,4.75109,0.86529,0.79012,2.248,64.09,-0.2701,-0.015,0.2551,1362.7136,0.101739,-470.017076,-470.009164,-470.00822,-470.05206,26.986,-1410.5661859381,-1418.0435831821,-1425.747511175,-1315.5111226181 -gdb_131081,c1c(con1)COC=O,4.95519,0.83576,0.75135,3.198,64.19,-0.2736,-0.0242,0.2494,1407.16,0.100752,-473.826887,-473.819011,-473.818067,-473.861452,26.922,-1452.0959865761,-1459.5966016531,-1467.300529646,-1357.1381871511 -gdb_131082,c1c(nno1)COC=O,5.1157,0.84071,0.7585,1.2658,60.82,-0.2891,-0.0534,0.2356,1379.0133,0.088074,-489.869795,-489.861939,-489.860994,-489.904498,26.477,-1330.4169714041,-1337.040956408,-1344.151260887,-1241.9231421881 -gdb_131083,c1nc([nH]n1)COC=O,4.97545,0.88173,0.79441,1.7844,63.89,-0.2732,-0.0158,0.2574,1352.6463,0.102507,-470.043713,-470.035875,-470.034931,-470.07825,26.659,-1427.2811431711,-1434.8049760811,-1442.508904074,-1331.9455833281 -gdb_131084,c1nc(on1)COC=O,4.81122,0.91655,0.8142,3.148,60.73,-0.2928,-0.0503,0.2424,1306.1371,0.089124,-489.892023,-489.884244,-489.8833,-489.927891,25.849,-1344.3652414561,-1351.0375446531,-1358.1484766411,-1256.602460225 -gdb_131085,c1c[nH]nc1COC=O,5.35768,0.80918,0.73446,5.06,69.16,-0.2591,0.0035,0.2626,1455.0069,0.113851,-453.981502,-453.973437,-453.972493,-454.016361,28.036,-1536.847352116,-1545.117920736,-1553.414844734,-1435.3364762041 -gdb_131086,c1[nH]nc(n1)COC=O,4.57173,0.9317,0.82549,5.8753,64.16,-0.2712,-0.0101,0.2611,1310.7662,0.102606,-470.043921,-470.036134,-470.03519,-470.078008,26.719,-1427.4116650431,-1434.9675009121,-1442.671428905,-1331.7937261501 -gdb_131087,c1c(n[nH]n1)COC=O,4.27613,0.87144,0.84052,3.9428,64.16,-0.2768,-0.0234,0.2534,1337.1985,0.102464,-470.021943,-470.014041,-470.013097,-470.057061,26.727,-1413.6202722411,-1421.103944575,-1428.807872568,-1318.6492951271 -gdb_131088,c1conc1COC=O,5.64036,0.7991,0.72324,3.0171,65.18,-0.2792,-0.0271,0.2521,1447.8408,0.100587,-473.829622,-473.821718,-473.820774,-473.864234,27.041,-1453.812223691,-1461.2952685161,-1468.999196509,-1358.8839171891 -gdb_131089,c1nc(no1)COC=O,4.72839,0.92163,0.81447,3.6174,60.38,-0.2864,-0.0459,0.2404,1302.3276,0.089304,-489.893293,-489.885648,-489.884704,-489.927244,25.816,-1345.1621778861,-1351.9185672891,-1359.0294992771,-1256.1964619021 -gdb_131090,c1c(non1)COC=O,5.76741,0.79741,0.71947,2.7796,61.41,-0.3006,-0.0606,0.24,1432.1624,0.088369,-489.851765,-489.84394,-489.842996,-489.886548,26.177,-1319.1029841341,-1325.746421917,-1332.8573539051,-1230.659355638 -gdb_131091,C(c1nnon1)OC=O,4.90698,0.88826,0.79736,3.5218,57.8,-0.2994,-0.0902,0.2092,1313.9522,0.076045,-505.894145,-505.886474,-505.88553,-505.928348,25.55,-1197.09264421,-1202.943538126,-1209.461474109,-1114.6624344611 -gdb_131092,[O-]C(=O)C1=NNC(=[NH2+])N1,3.71236,0.83997,0.68537,8.5067,63.61,-0.1937,0.0133,0.207,1488.0612,0.087825,-486.074351,-486.065048,-486.064104,-486.110452,31.108,-1297.902592569,-1303.617944541,-1310.7288765291,-1209.9258307691 -gdb_131093,OC(C#C)C1=CC=NN1,3.45712,1.20363,0.9215,2.2105,72.21,-0.2432,0.0023,0.2455,1195.9952,0.113282,-416.781761,-416.773569,-416.772625,-416.815127,30.317,-1548.1839297101,-1556.3754321961,-1564.672356194,-1445.992206533 -gdb_131094,OC(C#C)C1=CC=NO1,3.31344,1.1508,1.06137,2.0812,69.55,-0.2641,-0.0268,0.2373,1144.6345,0.099853,-436.63048,-436.622334,-436.62139,-436.664017,29.481,-1465.5246791761,-1472.8564943321,-1480.560422325,-1370.177824171 -gdb_131095,OC(C#C)C1=CN=NN1,3.2997,1.25993,0.94141,4.1409,68.51,-0.2617,-0.0123,0.2494,1156.4879,0.101008,-432.816188,-432.808079,-432.807135,-432.849713,29.365,-1421.1830107091,-1428.537416189,-1436.241344182,-1325.46843543 -gdb_131096,OC(C#C)C1=CN=NO1,3.37936,1.14378,1.05088,2.8585,66.09,-0.2798,-0.0513,0.2284,1129.2426,0.087218,-452.671102,-452.66295,-452.662006,-452.704661,29.088,-1342.4111784301,-1348.850048279,-1355.960980267,-1253.4555025901 -gdb_131097,OC(C#C)C1=CNN=C1,3.32456,1.20099,0.91044,1.5555,71.71,-0.2446,0.0116,0.2562,1205.2517,0.113171,-416.779618,-416.771342,-416.770398,-416.813252,30.497,-1546.8391779231,-1554.977969653,-1563.274893651,-1444.815627158 -gdb_131098,OC(C#C)C1=CNN=N1,3.35777,1.21412,0.94864,3.6505,68.27,-0.2602,-0.005,0.2552,1168.1456,0.100734,-432.815592,-432.807385,-432.806441,-432.849294,29.676,-1420.8090153451,-1428.1019249431,-1435.805852936,-1325.2055091591 -gdb_131099,OC(C#C)C1=CON=C1,3.31653,1.1955,0.91185,2.3885,67.76,-0.2657,-0.0189,0.2467,1190.224,0.099929,-436.628352,-436.620253,-436.619308,-436.661855,29.452,-1464.1893400241,-1471.5506481031,-1479.253948587,-1368.821149713 -gdb_131100,OC(C#C)C1=CON=N1,3.34063,1.20971,0.94875,3.0537,64.71,-0.2784,-0.044,0.2344,1154.127,0.087131,-452.669888,-452.66173,-452.660786,-452.703519,29.137,-1341.6493825041,-1348.0844872991,-1355.195419287,-1252.738887312 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-gdb_131145,c1nc(on1)C2(CC2)O,3.78814,1.33867,1.07684,0.9588,67.94,-0.2556,-0.0301,0.2256,1076.2315,0.112632,-453.928634,-453.920956,-453.920012,-453.961205,28.474,-1503.672206304,-1512.1856209071,-1520.482544905,-1400.7255898 -gdb_131146,c1c[nH]nc1C2(CC2)O,3.70308,1.26704,1.03089,2.6181,74.71,-0.2264,0.0199,0.2463,1145.7939,0.137442,-418.011094,-418.003204,-418.00226,-418.043838,30.585,-1691.7498312931,-1701.907946985,-1711.390862993,-1575.796835746 -gdb_131147,c1c(n[nH]n1)C2(CC2)O,3.78681,1.2626,1.03231,1.3062,70.5,-0.243,-0.0061,0.2369,1125.244,0.126045,-434.052611,-434.04491,-434.043966,-434.08526,29.251,-1569.1979511021,-1578.5854857421,-1587.475405745,-1459.562716167 -gdb_131148,c1conc1C2(CC2)O,3.73512,1.25881,1.03136,2.1091,70.78,-0.2547,-0.0123,0.2425,1130.8274,0.124284,-437.861159,-437.853446,-437.852502,-437.893954,29.475,-1609.935207873,-1619.3158399141,-1628.205759917,-1500.7517794181 -gdb_131149,c1nc(no1)C2(CC2)O,3.80636,1.29403,1.06612,1.7114,66.62,-0.2514,-0.0327,0.2187,1090.1637,0.112791,-453.925567,-453.917998,-453.917054,-453.958141,28.336,-1501.747636201,-1510.329449285,-1518.626373283,-1398.802902224 -gdb_131150,c1c(non1)C2(CC2)O,3.7894,1.25216,1.03007,3.2654,66.96,-0.2725,-0.0457,0.2268,1114.355,0.112209,-453.8853,-453.877718,-453.876774,-453.918011,28.526,-1476.479731298,-1485.0533867651,-1493.3503107631,-1373.6209660541 -gdb_131151,C1CC1(c2nnon2)O,3.83821,1.28589,1.0627,2.3252,63.5,-0.2731,-0.0754,0.1978,1077.0265,0.099702,-469.927896,-469.920335,-469.91939,-469.960611,27.952,-1354.604933318,-1362.302586221,-1370.005886705,-1258.126052077 -gdb_131152,OC12CC1N1N=CC=C21,4.0028,1.5106,1.2677,1.9128,71.48,-0.2352,-0.007,0.2282,963.0584,0.114562,-416.748065,-416.741421,-416.740477,-416.778883,26.655,-1527.039386446,-1536.2022728641,-1544.499196862,-1423.248770337 -gdb_131153,OC12CC1N1N=CN=C21,4.04491,1.55202,1.30092,2.7396,66.45,-0.2532,-0.024,0.2293,929.725,0.102989,-432.805544,-432.799055,-432.79811,-432.83628,25.524,-1414.503804913,-1422.8747749731,-1430.578075457,-1317.0391070331 -gdb_131154,OC12CC1N1N=NC=C21,4.10483,1.49094,1.25108,4.2778,67.52,-0.246,-0.0209,0.2252,952.1219,0.102287,-432.780383,-432.773803,-432.772859,-432.811255,25.886,-1398.715050964,-1407.028917705,-1414.732845698,-1301.335694308 -gdb_131155,c1c(c([nH]n1)O)C2CC2,3.02403,1.37099,0.99474,2.7591,73.88,-0.2113,0.0401,0.2515,1162.6486,0.138065,-418.011326,-418.003342,-418.002398,-418.044205,30.376,-1691.895413381,-1701.994543227,-1711.4774592351,-1576.027131549 -gdb_131156,c1c(c([nH]n1)O)N2CC2,3.09099,1.35698,1.01809,2.0107,71.85,-0.2072,0.0362,0.2435,1138.6326,0.126205,-434.04376,-434.035981,-434.035037,-434.0766,29.336,-1563.643868943,-1572.982457881,-1581.872377884,-1454.1284882271 -gdb_131157,C#CCc1c(cn[nH]1)O,3.45579,1.27686,0.95409,3.794,72.64,-0.2081,0.0165,0.2246,1156.6646,0.112759,-416.785547,-416.777218,-416.776274,-416.81898,30.986,-1550.5596787841,-1558.6652125371,-1566.962136535,-1448.4099987101 -gdb_131158,C#CCc1c(nn[nH]1)O,3.49984,1.17837,0.88632,3.1289,69.15,-0.226,0.0006,0.2266,1210.5678,0.100931,-432.830702,-432.822513,-432.821569,-432.86492,29.705,-1430.290676335,-1437.5948810951,-1445.298809088,-1335.0109647931 -gdb_131159,c1c(c([nH]n1)CC#N)O,3.23236,1.20765,0.89096,3.7805,67.96,-0.2254,0.0089,0.2343,1199.5912,0.102179,-432.892303,-432.884054,-432.883109,-432.926661,29.164,-1468.9458582441,-1476.212412464,-1483.915712948,-1373.753997962 -gdb_131160,c1c(c([nH]n1)CC=O)O,3.00053,1.14808,0.88331,2.5705,69.45,-0.2197,-0.0304,0.1893,1245.4134,0.112491,-453.964775,-453.956157,-453.955213,-453.999661,30.101,-1526.3510090731,-1534.2745652161,-1542.5714892141,-1424.857075904 -gdb_131161,C(C=O)c1c(nn[nH]1)O,3.17966,1.12805,0.88496,1.8986,65.73,-0.2356,-0.0415,0.1942,1226.5581,0.100853,-470.008899,-470.000691,-469.999747,-470.043578,28.625,-1405.4350448451,-1412.7266994251,-1420.4306274181,-1310.1885912801 -gdb_131162,C1CN1c2c([nH]nn2)O,3.13798,1.39893,1.04637,2.7956,68.69,-0.2221,0.0074,0.2294,1101.3177,0.114201,-450.084711,-450.077136,-450.076192,-450.117376,28.276,-1440.736818658,-1449.314239179,-1457.611163177,-1337.488997834 -gdb_131163,c1c(c([nH]n1)O)NC=N,3.1504,1.26497,0.90535,4.6683,72.02,-0.1964,0.021,0.2174,1202.2575,0.114416,-450.13311,-450.124698,-450.123754,-450.166532,30.57,-1471.107626749,-1479.1598222371,-1487.456746235,-1368.334830238 -gdb_131164,C(=N)Nc1c([nH]nn1)O,3.38901,1.4536,1.01727,3.8459,67.98,-0.1992,-0.0031,0.1961,1069.6717,0.103393,-466.19612,-466.188871,-466.187927,-466.228206,27.415,-1362.042797495,-1369.935605697,-1377.63953369,-1264.809022927 -gdb_131165,[O-]C1=C(NC=[NH2+])NN=C1,3.54422,1.07523,0.82677,8.1905,92.77,-0.1571,-0.0486,0.1085,1306.2667,0.113725,-450.095624,-450.08727,-450.086326,-450.128935,30.683,-1447.584824375,-1455.673415385,-1463.970339383,-1344.742374365 -gdb_131166,C(=N)Nc1c(nn[nH]1)O,3.32888,1.31528,0.94278,5.2634,69.29,-0.2036,-0.0092,0.1943,1146.1747,0.103178,-466.184789,-466.176975,-466.176031,-466.217318,28.85,-1354.932493016,-1362.4707586331,-1370.1746866261,-1257.976704935 -gdb_131167,C(=N)Nc1c(nno1)O,3.35627,1.28505,0.92926,5.4163,68.12,-0.2145,-0.0353,0.1792,1151.4708,0.088711,-486.028333,-486.020114,-486.01917,-486.062146,28.916,-1269.025883407,-1275.421455135,-1282.532387123,-1179.613381015 -gdb_131168,C(=O)Nc1c(nn[nH]1)O,3.35366,1.31564,0.94494,4.4036,64.58,-0.2198,-0.0255,0.1942,1122.3176,0.090893,-486.083867,-486.076269,-486.075325,-486.116314,27.629,-1303.8739682131,-1310.65922303,-1317.770155018,-1213.604288527 -gdb_131169,c1c(c([nH]n1)C2CC2)O,2.97804,1.30934,0.98029,1.462,76.35,-0.1993,0.0232,0.2226,1193.8781,0.137377,-418.006674,-417.998295,-417.997351,-418.0405,30.967,-1688.976241513,-1698.827505304,-1708.310421312,-1573.702210704 -gdb_131170,OC1=C(NN=C1)C1CO1,3.06248,1.33199,0.98676,3.4865,68.76,-0.2147,0.0078,0.2225,1140.7786,0.113499,-453.927208,-453.919196,-453.918252,-453.960439,28.973,-1502.77737847,-1511.081205067,-1519.378129065,-1400.244917906 -gdb_131171,c1c(c([nH]n1)N2CC2)O,3.00666,1.39612,1.03045,4.1518,72.91,-0.2038,0.0189,0.2227,1129.3464,0.125821,-434.03783,-434.029906,-434.028962,-434.070837,29.723,-1559.922740573,-1569.170340706,-1578.060260709,-1450.5121538601 -gdb_131172,OC1=C(NN=C1)OC=N,3.28412,1.45404,1.00903,5.1454,67.31,-0.2,-0.0198,0.1802,1080.0854,0.102609,-470.010311,-470.00273,-470.001786,-470.043994,28,-1406.321087553,-1414.006190276,-1421.710118269,-1310.449635024 -gdb_131173,c1c(c([nH]n1)OC=O)O,3.28409,1.17517,0.90707,0.2936,61.8,-0.2327,-0.0246,0.2081,1183.578,0.089045,-489.90027,-489.892188,-489.891244,-489.933889,28.372,-1349.540308179,-1356.022476149,-1363.133408137,-1260.366259207 -gdb_131174,C1CC1c2c(nn[nH]2)O,3.15087,1.28399,0.98347,3.548,72.76,-0.2144,-0.0014,0.213,1175.1122,0.125858,-434.052101,-434.044225,-434.043281,-434.085341,29.437,-1568.877921512,-1578.155642077,-1587.04556208,-1459.613544396 -gdb_131175,OC1=C(NN=N1)C1CN1,3.29527,1.39045,1.05174,1.9677,68.67,-0.2214,-0.0082,0.2131,1084.6295,0.115002,-450.092505,-450.084885,-450.08394,-450.125457,28.211,-1445.627623804,-1454.17680642,-1462.473102909,-1342.559898063 -gdb_131176,OC1=C(NN=N1)C1CO1,3.24171,1.31491,0.99451,2.8679,65.16,-0.2289,-0.0116,0.2173,1119.2883,0.102123,-469.974044,-469.966559,-469.965615,-470.006641,27.39,-1383.56321865,-1391.308562237,-1399.01249023,-1287.010291347 -gdb_131177,C1CN1c2c(nn[nH]2)O,3.23868,1.45319,1.08807,3.1875,68.35,-0.2211,0.0021,0.2232,1063.0737,0.114252,-450.084148,-450.076532,-450.075588,-450.117277,28.281,-1440.383531091,-1448.935223743,-1457.232147741,-1337.426874443 -gdb_131178,OC1=C(O)C(=N)C=NN1,2.38014,1.93207,1.06641,1.8988,71.41,-0.1934,-0.0311,0.1623,1027.3264,0.102781,-470.017985,-470.010417,-470.009473,-470.049723,29.284,-1411.1365916191,-1418.829851959,-1426.533779952,-1314.044634085 -gdb_131179,C(=O)c1c(c([nH]n1)O)O,3.40131,1.23736,0.90862,5.0791,64.19,-0.2256,-0.0503,0.1754,1159.5088,0.088673,-489.89379,-489.885408,-489.884464,-489.926947,29.656,-1345.4740498591,-1351.767965129,-1358.878897117,-1256.010091729 -gdb_131180,OC1=C(OC=N)C=NN1,3.36807,1.44655,1.01194,3.6787,66.65,-0.2034,-0.0104,0.193,1075.9944,0.102879,-470.019606,-470.012282,-470.011338,-470.052365,27.369,-1412.1537837081,-1420.000156244,-1427.704084237,-1315.702512863 -gdb_131181,OC1=C(OC=N)N=NN1,3.51485,1.14953,0.87315,2.7794,64.03,-0.2285,-0.0083,0.2202,1217.5194,0.089693,-486.04293,-486.03496,-486.034015,-486.076479,28.091,-1278.1856322801,-1284.737453749,-1291.847758228,-1188.607467512 -gdb_131182,OC1=C(OC=N)ON=N1,3.62883,1.14773,0.87352,0.8327,63.5,-0.2366,-0.0509,0.1857,1202.8651,0.075601,-505.894994,-505.886902,-505.885957,-505.929179,27.799,-1197.6253993511,-1203.212111978,-1209.729420452,-1115.1838944401 -gdb_131183,c1c(c([nH]n1)O)OC=O,3.39935,1.12898,0.87595,2.6374,61.64,-0.2329,-0.0109,0.2219,1211.327,0.089448,-489.906268,-489.898327,-489.897383,-489.939645,28.087,-1353.3041071611,-1359.8747539,-1366.985685888,-1263.978201011 -gdb_131184,C(=O)Oc1c([nH]nn1)O,3.49656,1.14486,0.87643,4.5263,58.86,-0.2432,-0.0153,0.2278,1190.582,0.077344,-505.944233,-505.936483,-505.935538,-505.97737,27.093,-1228.5233150021,-1234.324635707,-1240.841944181,-1145.424180659 -gdb_131185,C(=O)Oc1c(nno1)O,3.58645,1.14412,0.8823,1.9669,57.14,-0.2537,-0.0598,0.1939,1173.1474,0.06341,-525.794711,-525.7869,-525.785956,-525.828344,26.64,-1146.9678527991,-1151.842342711,-1157.767282689,-1070.9175270531 -gdb_131186,C1CC1c2c(nno2)O,3.197,1.30865,1.00188,3.0306,70.69,-0.2281,-0.0362,0.1919,1146.0119,0.11239,-453.909617,-453.901838,-453.900894,-453.942533,28.751,-1491.7388676511,-1500.188903845,-1508.485827843,-1389.0087417521 -gdb_131187,C1CN1c2c(nno2)O,3.08693,1.50907,1.05842,3.8597,67.02,-0.2166,-0.0299,0.1867,1060.8057,0.100433,-469.940018,-469.932292,-469.931348,-469.973024,27.994,-1362.211597416,-1369.805711334,-1377.5096393271,-1265.9153212941 -gdb_131188,OC1=C2C3CC3N2N=C1,3.34139,1.65549,1.25077,3.8369,71.95,-0.2111,-0.0024,0.2087,966.005,0.114726,-416.74519,-416.738465,-416.737521,-416.776183,26.686,-1525.235298071,-1534.34735626,-1542.644280258,-1421.554496037 -gdb_131189,OC1=C2C3CC3N2N=N1,3.6392,1.59467,1.2329,3.6711,68.45,-0.2246,-0.0173,0.2074,959.5191,0.102827,-432.787216,-432.780723,-432.779779,-432.818102,25.59,-1403.0028199611,-1411.3712799851,-1419.075207978,-1305.632248431 -gdb_131190,C1C=Cc2c1n[nH]c2O,3.41958,1.57875,1.08733,2.4799,74.44,-0.1963,0.0051,0.2014,1035.9831,0.115269,-416.829585,-416.822452,-416.821508,-416.86085,27.959,-1578.1939201261,-1587.049954643,-1595.346878641,-1474.6838005401 -gdb_131191,c1c(c2n(n1)CC=C2)O,3.37681,1.63914,1.11117,3.6544,75.99,-0.1996,-0.0245,0.175,1018.7414,0.115286,-416.825289,-416.818253,-416.817308,-416.856691,27.117,-1575.4981414621,-1584.4150443521,-1592.711340841,-1472.073990609 -gdb_131192,C1C=Cc2n1nnc2O,3.58639,1.62672,1.12702,3.4359,71.92,-0.2122,-0.0363,0.1759,993.9941,0.103856,-432.870334,-432.863771,-432.862827,-432.901209,25.654,-1455.1601130231,-1463.4846474171,-1471.18857541,-1357.7826388941 -gdb_131193,c1c(c2n(n1)C=CC2)O,3.35564,1.65363,1.11535,1.3567,75.44,-0.2014,-0.0124,0.189,1015.1391,0.115236,-416.825634,-416.818706,-416.817762,-416.856823,27.135,-1575.714632067,-1584.6993059291,-1592.996229927,-1472.1568217971 -gdb_131194,C1C=Cn2c1c(nn2)O,3.57518,1.63279,1.12868,3.6372,70.97,-0.2205,-0.033,0.1875,991.1543,0.103634,-432.868734,-432.862191,-432.861247,-432.899574,25.72,-1454.1560986231,-1462.4931831971,-1470.19711119,-1356.756661679 -gdb_131195,C1Cc2c(n[nH]c2O)C1,3.17802,1.50804,1.04844,2.7835,74.49,-0.2094,0.0373,0.2468,1103.3904,0.139331,-418.035671,-418.028087,-418.027143,-418.067545,29.367,-1707.172119986,-1717.5222534321,-1727.00516944,-1590.6731916091 -gdb_131196,c1c(c2n(n1)CCC2)O,3.15063,1.56313,1.07102,4.1408,75.18,-0.2025,0.0309,0.2334,1085.0733,0.139448,-418.032339,-418.024824,-418.02388,-418.064364,28.567,-1705.081259998,-1715.4746915651,-1724.957607573,-1588.67708548 -gdb_131197,C1Cc2c(nnn2C1)O,3.3358,1.54879,1.08479,3.9398,71.18,-0.2179,0.0072,0.2251,1061.1084,0.128004,-434.07791,-434.070837,-434.069893,-434.109466,27.17,-1585.073301293,-1594.854911585,-1603.744831588,-1474.7521990211 -gdb_131198,C1CNc2c1c([nH]n2)O,3.28497,1.53056,1.06483,3.0843,71.18,-0.1896,0.0493,0.2389,1068.98,0.127807,-434.077057,-434.069411,-434.068467,-434.10897,29.157,-1584.5380361161,-1593.9600837511,-1602.850003754,-1474.4409545571 -gdb_131199,C1COc2c1c([nH]n2)O,3.35102,1.53883,1.07093,4.3489,66.91,-0.2084,0.0426,0.251,1047.5941,0.115194,-453.952735,-453.945177,-453.944233,-453.984841,28.076,-1518.7958007131,-1527.3845163961,-1535.6814403941,-1415.557392524 -gdb_131200,[O-]C1=C2C[NH2+]CC2=NO1,3.26385,1.5293,1.07409,13.2123,71.95,-0.1642,-0.0195,0.1447,1048.5325,0.115955,-453.885937,-453.878999,-453.878055,-453.917504,26.575,-1476.8794545311,-1485.8572257941,-1494.154149792,-1373.3028189911 -gdb_131201,C1CNc2c1n[nH]c2O,3.19952,1.55726,1.07172,2.2001,70.99,-0.1941,0.0348,0.2288,1066.6138,0.128023,-434.068669,-434.061231,-434.060286,-434.100358,28.8,-1579.274490624,-1588.827060131,-1597.716352625,-1469.0368470491 -gdb_131202,c1c(c2n(n1)CCN2)O,3.1697,1.61466,1.09391,4.0832,71.52,-0.1972,0.0322,0.2294,1049.9185,0.128035,-434.066879,-434.059482,-434.058538,-434.098812,28.011,-1578.151249514,-1587.72954689,-1596.619466893,-1468.066718135 -gdb_131203,C1Cn2c(c(nn2)O)N1,3.38631,1.59304,1.10533,4.4228,68.08,-0.1966,0.011,0.2076,1027.0883,0.116313,-450.110906,-450.103854,-450.10291,-450.142376,26.923,-1457.174416913,-1466.0800246411,-1474.376948639,-1353.1767228341 -gdb_131204,c1c2c(c([nH]1)O)[nH]nn2,3.5773,1.61144,1.11459,5.1891,67.67,-0.1923,-0.0189,0.1734,976.2783,0.09173,-448.910085,-448.90311,-448.902166,-448.941196,26.864,-1331.500051938,-1338.6768723711,-1345.7878043591,-1240.6480439001 -gdb_131205,C1COc2c1n[nH]c2O,3.23496,1.5837,1.08086,1.6255,67.36,-0.194,0.0314,0.2253,1043.7427,0.114938,-453.943298,-453.935726,-453.934782,-453.975349,28.279,-1512.8739982801,-1521.453928837,-1529.750852835,-1409.601077096 -gdb_131206,c1c(c2n(n1)CCO2)O,3.20111,1.64632,1.10626,3.8584,67.74,-0.1969,0.0299,0.2268,1025.5698,0.115094,-453.940904,-453.933443,-453.932499,-453.973169,27.322,-1511.3717417341,-1520.02132579,-1528.318249788,-1408.233107476 -gdb_131207,C1COc2n1nnc2O,3.40458,1.62234,1.11788,3.9209,64.16,-0.2093,0.003,0.2123,1003.8909,0.103452,-469.981847,-469.974855,-469.973911,-470.013444,26.043,-1388.4596713771,-1396.514376901,-1404.218304894,-1291.279235074 -gdb_131208,C1Oc2c([nH]nc2O1)O,3.423,1.61136,1.1071,3.1406,60.04,-0.2062,0.0321,0.2383,987.7964,0.090937,-489.85752,-489.85028,-489.849336,-489.889188,26.749,-1322.7142984291,-1329.724828977,-1336.835760965,-1232.3159793981 -gdb_131209,OC1=CC(=N)C(O)=NN1,3.24021,1.39885,0.9785,5.2636,71.2,-0.2037,-0.0246,0.1791,1105.8303,0.102485,-470.014421,-470.006721,-470.005776,-470.046366,29.77,-1408.9001495431,-1416.5105786951,-1424.2138791791,-1311.938086372 -gdb_131210,OC1=CC(=N)NN=C1O,3.21909,1.42163,0.98613,4.1928,70.43,-0.1998,-0.0412,0.1587,1101.5878,0.102482,-470.022291,-470.014658,-470.013714,-470.054195,29.724,-1413.838645373,-1421.491117628,-1429.1950456211,-1316.850854333 -gdb_131211,c1c(n[nH]c1O)C2CC2,4.43643,0.99539,0.86894,2.5528,75.49,-0.212,0.043,0.255,1317.4332,0.137447,-418.014313,-418.006173,-418.005228,-418.047356,30.932,-1693.769782764,-1703.771021206,-1713.253309705,-1578.004412408 -gdb_131212,OC1=CC(=NN1)C1CN1,5.80072,0.94097,0.8591,3.8709,72.01,-0.2151,0.0265,0.2416,1304.2085,0.126614,-434.056138,-434.048188,-434.047244,-434.089127,29.692,-1571.411175345,-1580.642460244,-1589.532380247,-1461.98929347 -gdb_131213,OC1=CC(=NN1)C1CO1,5.75351,0.93809,0.84999,3.514,68.15,-0.2233,0.0203,0.2435,1296.0722,0.113584,-453.933365,-453.925473,-453.924529,-453.966609,28.99,-1506.640951383,-1515.02007906,-1523.317003058,-1404.116648436 -gdb_131214,c1c([nH]nc1N2CC2)O,5.34204,1.00851,0.88765,2.4131,72.33,-0.2049,0.0461,0.251,1266.2942,0.125696,-434.049824,-434.041806,-434.040862,-434.082723,30.019,-1567.449083519,-1576.637697806,-1585.527617809,-1457.9707258341 -gdb_131215,c1c(c(n[nH]c1=O)O)O,3.25338,1.41948,0.98828,4.6742,64.58,-0.227,-0.0505,0.1764,1077.8496,0.090749,-489.930846,-489.92354,-489.922596,-489.962484,28.232,-1368.727023363,-1375.696138317,-1382.807070305,-1278.3098790621 -gdb_131216,C#CCc1cc([nH]n1)O,4.03303,0.96707,0.8114,2.7058,72.53,-0.2206,0.0332,0.2538,1343.0936,0.11238,-416.791952,-416.783441,-416.782497,-416.8258,31.438,-1554.578873929,-1562.5702010441,-1570.867125042,-1452.68961009 -gdb_131217,c1c(n[nH]c1O)CC#N,4.12042,0.96089,0.81498,4.4162,67.76,-0.2341,0.0165,0.2507,1313.8776,0.102216,-432.900828,-432.892731,-432.891787,-432.934485,29.224,-1474.2953724691,-1481.6573080571,-1489.36123605,-1378.6636283781 -gdb_131218,c1c(n[nH]c1O)CC=O,4.31546,0.87983,0.7748,3.6588,68.77,-0.2279,-0.0203,0.2076,1394.0314,0.112419,-453.9723,-453.963813,-453.962869,-454.006808,30.152,-1531.0730142981,-1539.0787741201,-1547.3756981181,-1429.3418827271 -gdb_131219,c1c([nH]nc1NC=N)O,3.93066,1.06567,0.83837,0.1849,71.83,-0.1984,0.0206,0.219,1283.1554,0.114799,-450.146516,-450.138278,-450.137334,-450.179522,30.515,-1479.5200124031,-1487.681394457,-1495.978318455,-1376.4861721481 -gdb_131220,c1c2c(cn[nH]2)[nH]c1O,5.40829,1.25342,1.01758,3.4131,70.36,-0.1845,0.0284,0.2129,1068.3111,0.104288,-432.891224,-432.883998,-432.883054,-432.922533,27.884,-1468.2687760331,-1476.17727196,-1483.881199953,-1371.16364081 -gdb_131221,c1c2c(cno2)[nH]c1O,5.42602,1.26496,1.02581,4.9127,67.27,-0.2005,0.0002,0.2007,1047.1295,0.091336,-452.742578,-452.735695,-452.73475,-452.77367,26.488,-1387.263011714,-1394.4981904841,-1401.6084949631,-1296.759271171 -gdb_131222,c1c2c([nH]c1O)nn[nH]2,5.46785,1.2835,1.03949,5.1926,67,-0.1985,0.0041,0.2026,1033.9292,0.092218,-448.9281,-448.921188,-448.920243,-448.959122,26.717,-1342.804626573,-1350.020980073,-1357.131284552,-1251.8967702341 -gdb_131223,c1c2c([nH]c1O)nno2,5.3966,1.29576,1.04488,5.7936,64.74,-0.2145,-0.0296,0.1849,1015.1479,0.07848,-468.785342,-468.778421,-468.777476,-468.816432,26.291,-1265.493635246,-1271.815788421,-1278.333096895,-1181.3660136521 -gdb_131224,c1c2cnoc2[nH]c1O,5.41474,1.26756,1.02712,4.355,65.83,-0.1971,0.0079,0.2051,1047.1126,0.091081,-452.73994,-452.732999,-452.732055,-452.771077,26.668,-1385.607642972,-1392.8064262201,-1399.9173582081,-1295.1321403341 -gdb_131225,OC1=CC2=C(N1)ON=N2,3.31326,1.27551,0.92096,4.981,71.77,-0.1897,-0.0624,0.1273,1131.119,0.077315,-468.823892,-468.816078,-468.815134,-468.856296,28.561,-1289.6841071961,-1295.4458948341,-1301.9638308171,-1206.381032428 -gdb_131226,c1c2cn[nH]c2[nH]c1O,5.40122,1.25279,1.01693,3.5276,69.39,-0.1813,0.0384,0.2197,1069.5309,0.103553,-432.885702,-432.878053,-432.877108,-432.917938,28.327,-1464.803671335,-1472.446730955,-1480.150031439,-1368.280236955 -gdb_131227,c1c2c([nH]c1O)[nH]nn2,5.4653,1.27727,1.03531,5.5321,66.14,-0.1949,0.0109,0.2059,1037.3863,0.09148,-448.919228,-448.911952,-448.911008,-448.95085,27.222,-1337.237366725,-1344.225306949,-1351.336238937,-1246.706015786 -gdb_131228,c1cnn(c1O)C2CC2,3.06037,1.42255,1.05273,2.5548,75.74,-0.2149,0.0367,0.2516,1131.2073,0.137377,-418.007249,-417.999251,-417.998307,-418.04049,30.181,-1689.337059188,-1699.4274039081,-1708.910319916,-1573.695935614 -gdb_131229,C#CCn1c(ccn1)O,2.94951,1.31371,1.04965,2.804,72.65,-0.219,0.0274,0.2464,1132.9131,0.112412,-416.781864,-416.77345,-416.772506,-416.815786,30.682,-1548.248563137,-1556.300758625,-1564.597682623,-1446.4057349641 -gdb_131230,c1cnn(c1O)CC#N,2.97965,1.32458,1.05472,4.5457,67.9,-0.2338,0.0078,0.2415,1103.137,0.102074,-432.887515,-432.879476,-432.878532,-432.921276,28.613,-1465.941345152,-1473.3396762621,-1481.043604255,-1370.374861997 -gdb_131231,c1cnn(c1O)CC=O,3.22325,1.14869,0.89624,4.5155,68.43,-0.228,-0.0311,0.1969,1231.364,0.112077,-453.96363,-453.955139,-453.954195,-453.998574,29.684,-1525.632511268,-1533.635761054,-1541.932685052,-1424.174973621 -gdb_131232,C#CCn1cc(cn1)O,3.90713,1.01592,0.83558,0.6569,73.82,-0.2118,0.0178,0.2296,1309.9584,0.112331,-416.776297,-416.767885,-416.766941,-416.810186,30.715,-1544.755220534,-1552.80867104,-1561.105595038,-1442.891684564 -gdb_131233,C#CCn1cc(nn1)O,4.27943,0.99507,0.85036,2.8929,69.93,-0.2303,-0.0064,0.2239,1284.2949,0.100716,-432.822316,-432.814277,-432.813333,-432.855815,29.351,-1425.028385861,-1432.4267169711,-1440.130644964,-1329.2974953481 -gdb_131234,c1c(cn(n1)CC#N)O,4.08687,0.97589,0.86027,3.4469,69.14,-0.2274,-0.003,0.2244,1281.3856,0.101882,-432.880894,-432.872804,-432.87186,-432.915009,28.739,-1461.7866080631,-1469.152936214,-1476.8568642071,-1366.442263094 -gdb_131235,c1c(nnn1CC#N)O,4.39298,0.98171,0.85679,2.6158,65.36,-0.245,-0.0252,0.2199,1257.6848,0.090206,-448.925308,-448.917615,-448.916671,-448.958625,27.406,-1341.052621445,-1347.7788904161,-1354.889822404,-1251.584898261 -gdb_131236,c1c(cn(n1)CC=O)O,4.69562,0.85969,0.7819,2.3076,69.39,-0.2203,-0.0383,0.182,1394.6152,0.111958,-453.957069,-453.948583,-453.947639,-453.991803,29.779,-1521.515424719,-1529.52181205,-1537.818736048,-1419.9261101821 -gdb_131237,c1c(nnn1CC=O)O,4.9763,0.86721,0.78642,1.3611,65.65,-0.2387,-0.0508,0.188,1365.5594,0.100316,-470.002236,-469.994147,-469.993202,-470.036344,28.418,-1401.253952378,-1408.620280529,-1416.323581013,-1305.649191174 -gdb_131238,c1c(cn(n1)C2CC2)O,4.31529,1.0392,0.89783,3.4833,76.45,-0.2057,0.023,0.2286,1284.3115,0.136976,-417.998099,-417.990012,-417.989068,-418.031775,30.425,-1683.595351838,-1693.629848257,-1703.112764265,-1568.227194679 -gdb_131239,c1c(nnn1C2CC2)O,4.67725,1.03553,0.90959,3.3165,72.53,-0.2243,-0.0007,0.2236,1257.1581,0.125466,-434.045874,-434.038196,-434.037252,-434.078813,28.993,-1564.970422969,-1574.3723903161,-1583.2623103191,-1455.517165644 -gdb_131240,c1c([nH]c2n1cnn2)O,5.54763,1.31573,1.0635,6.9934,65.01,-0.2103,0.0258,0.2361,1017.274,0.091613,-448.938073,-448.931084,-448.930139,-448.969313,26.547,-1349.06277383,-1356.230809137,-1363.341113616,-1258.291714453 -gdb_131241,c1c(nc2n1cn[nH]2)O,5.56415,1.32396,1.06948,0.8174,66.04,-0.2007,0.0061,0.2068,1012.9565,0.092863,-448.953136,-448.946566,-448.945622,-448.983838,25.728,-1358.514941897,-1365.9459034751,-1373.056835463,-1267.406282678 -gdb_131242,c1c(nc2n1cno2)O,5.57474,1.3377,1.07882,2.7919,62.49,-0.2199,-0.0249,0.195,992.779,0.079878,-468.801998,-468.795745,-468.7948,-468.832532,24.354,-1275.94542515,-1282.686754337,-1289.204062811,-1191.4689085521 -gdb_131243,c1c([nH]c2n1ncn2)O,5.49667,1.34228,1.07883,4.7366,64.91,-0.2111,0.0317,0.2428,1007.8783,0.09239,-448.950325,-448.94346,-448.942516,-448.981423,26.052,-1356.751014098,-1363.9968605211,-1371.107792509,-1265.890848443 -gdb_131244,c1c(nc2n1nc[nH]2)O,5.48982,1.34543,1.0806,3.8038,66.14,-0.1942,0.0071,0.2012,1006.8363,0.092773,-448.951449,-448.944902,-448.943957,-448.982131,25.726,-1357.456334214,-1364.9017284991,-1372.012032978,-1266.3351248151 -gdb_131245,c1c(nc2n1nco2)O,5.56607,1.36052,1.09329,1.6274,62.09,-0.2108,-0.02,0.1908,983.5231,0.080189,-468.815773,-468.809499,-468.808555,-468.846367,24.237,-1284.589361625,-1291.3175131231,-1297.8354491061,-1200.150495567 -gdb_131246,c1c([nH]c2n1nnn2)O,5.6515,1.33388,1.07917,7.5856,61.55,-0.2325,0.0004,0.2329,989.7822,0.079668,-464.963559,-464.956869,-464.955925,-464.994492,25.299,-1216.45129686,-1222.917777105,-1229.435713088,-1131.864966187 -gdb_131247,c1c(nc2n1nno2)O,5.62619,1.35961,1.095,1.8338,60.45,-0.2333,-0.0649,0.1683,965.4469,0.067089,-484.819793,-484.813603,-484.812659,-484.850287,23.803,-1138.507776461,-1144.399458462,-1150.32439844,-1060.38353347 -gdb_131248,c1c(nnc(n1)C=O)O,5.4556,1.07805,0.90017,4.4056,67.29,-0.2559,-0.0908,0.1651,1164.8525,0.077833,-468.822471,-468.8154,-468.814456,-468.85447,25.573,-1288.7924169071,-1295.0204437321,-1301.538379715,-1205.235200994 -gdb_131249,C#Cc1ncc(nn1)O,6.12004,1.07164,0.91196,1.5199,75.3,-0.2488,-0.0785,0.1703,1163.9736,0.077561,-431.645639,-431.6385,-431.637556,-431.677351,26.837,-1314.504598182,-1320.690581904,-1327.208517887,-1231.023310858 -gdb_131250,c1c(nnc(n1)C#N)O,6.10163,1.07616,0.91481,5.571,68.27,-0.2727,-0.1009,0.1717,1134.9194,0.0672,-447.746614,-447.739846,-447.738902,-447.77811,24.771,-1229.263148113,-1234.792757421,-1240.717697399,-1152.023692812 -gdb_131251,c1c(n2cn[nH]c2n1)O,3.46926,1.74357,1.16426,2.1115,65.16,-0.2033,-0.0006,0.2026,944.6483,0.092161,-448.938952,-448.93202,-448.931076,-448.970257,25.969,-1349.614354241,-1356.8181575611,-1363.9290895491,-1258.884082949 -gdb_131252,c1c(n2cnoc2n1)O,3.51174,1.7608,1.17277,4.7967,61.27,-0.2153,-0.0266,0.1886,925.0066,0.079405,-468.788449,-468.781865,-468.780921,-468.819503,24.656,-1267.4433057091,-1273.976929417,-1280.4948654,-1183.293093791 -gdb_131253,c1c(n(nn1)C2CC2)O,3.08143,1.42534,1.05664,4.32,71.77,-0.2324,0.0106,0.2431,1111.6377,0.125282,-434.041707,-434.033837,-434.032893,-434.075127,29.187,-1562.355592966,-1571.637078585,-1580.526998588,-1453.20416747 -gdb_131254,C#CCn1c(cnn1)O,3.06956,1.3107,1.04909,4.459,68.85,-0.2371,0.0056,0.2427,1110.5174,0.100369,-432.816171,-432.80794,-432.806995,-432.849803,29.66,-1421.172343056,-1428.450192438,-1436.153492922,-1325.52491124 -gdb_131255,c1c(n(nn1)CC#N)O,3.12515,1.31881,1.05061,4.4849,64.24,-0.2521,-0.013,0.2391,1082.084,0.089937,-448.920219,-448.912356,-448.911412,-448.953622,27.65,-1337.859228144,-1344.478820585,-1351.589752573,-1248.4454707341 -gdb_131256,c1c(n(nn1)CC=O)O,3.35479,1.17374,0.93428,3.7178,64.42,-0.2462,-0.0453,0.2009,1178.2718,0.099949,-469.997159,-469.988858,-469.987914,-470.031674,28.711,-1398.068089185,-1405.301385428,-1413.005313421,-1302.718724144 -gdb_131257,c1c(c2cn[nH]c2[nH]1)O,3.42312,1.61126,1.09577,2.5249,68.9,-0.1847,0.0274,0.2121,1003.7615,0.103616,-432.880216,-432.872563,-432.871619,-432.912217,28.453,-1461.3611569611,-1469.001706545,-1476.705634538,-1364.690257966 -gdb_131258,c1c(c2cnoc2[nH]1)O,3.48093,1.60822,1.10001,2.192,65.23,-0.2023,-0.0005,0.2018,986.8418,0.090888,-452.734618,-452.727444,-452.7265,-452.766225,26.938,-1382.2680400741,-1389.320613725,-1396.431545713,-1292.087466666 -gdb_131259,c1c(c2c([nH]1)[nH]nn2)O,3.39356,1.6809,1.12412,4.7677,65.58,-0.1984,-0.0002,0.1982,968.8985,0.09139,-448.914457,-448.906967,-448.906022,-448.947121,27.383,-1334.2435212861,-1341.097174584,-1348.207479063,-1244.366034725 -gdb_131260,c1c(c2c([nH]1)cn[nH]2)O,3.3466,1.65515,1.10747,3.6557,70.14,-0.187,0.0146,0.2016,997.3757,0.103805,-432.882399,-432.874791,-432.873847,-432.914672,28.242,-1462.7310091081,-1470.3997965971,-1478.10372459,-1366.2307925611 -gdb_131261,c1c(n2c([nH]1)ncn2)O,3.38994,1.83674,1.19128,5.3738,65.01,-0.207,0.0219,0.2288,928.729,0.09216,-448.945833,-448.938768,-448.937824,-448.977301,26.24,-1353.93224367,-1361.052588293,-1368.163520281,-1263.304256345 -gdb_131262,c1c(n2cnnc2[nH]1)O,3.41758,1.77763,1.16977,7.1432,65.01,-0.2028,0.0136,0.2164,939.665,0.091602,-448.933455,-448.926443,-448.925499,-448.964716,26.529,-1346.164937268,-1353.318539868,-1360.429471856,-1255.40705558 -gdb_131263,c1c(n2c([nH]1)nnn2)O,3.43303,1.82641,1.19217,8.1299,61.57,-0.2243,-0.0097,0.2147,912.293,0.079341,-464.957172,-464.950255,-464.949311,-464.988466,25.55,-1212.443396877,-1218.7674325791,-1225.2853685621,-1128.0835969531 -gdb_131264,c1c(c(n[nH]1)C2CC2)O,2.95391,1.34171,0.9898,0.6109,75.37,-0.207,0.0248,0.2318,1181.0124,0.137429,-418.00812,-417.999834,-417.99889,-418.042298,30.926,-1689.883619527,-1699.7932416551,-1709.276157663,-1574.830471886 -gdb_131265,OC1=CNN=C1C1CO1,3.04557,1.34112,0.99018,4.462,68.42,-0.2193,0.0099,0.2291,1142.689,0.113501,-453.926633,-453.918668,-453.917724,-453.959904,29.154,-1502.416560795,-1510.749880315,-1519.046804313,-1399.909200591 -gdb_131266,C#CCc1c(c[nH]n1)O,3.35007,1.29897,0.98133,0.5863,72.62,-0.2102,0.0191,0.2293,1142.5599,0.112837,-416.789191,-416.780975,-416.780031,-416.822165,30.996,-1552.84632158,-1561.02276385,-1569.319687848,-1450.408614875 -gdb_131267,c1c(c(n[nH]1)CC#N)O,3.33944,1.32023,0.9902,3.5657,67.51,-0.226,0.0029,0.2289,1110.6425,0.102425,-432.896285,-432.888375,-432.887431,-432.92921,28.986,-1471.444599082,-1478.923878853,-1486.627806846,-1375.3535184031 -gdb_131268,c1c(c(n[nH]1)CC=O)O,3.15696,1.37183,1.00204,1.9839,68.08,-0.2075,-0.0427,0.1648,1116.4751,0.11325,-453.973012,-453.965152,-453.964208,-454.005804,29.137,-1531.519800706,-1539.919008671,-1548.215932669,-1428.7118636911 -gdb_131269,OC1=CNN=C1OC=N,3.37205,1.16985,0.87358,3.3156,67.68,-0.2166,0.0017,0.2183,1232.1947,0.101661,-470.007131,-469.998875,-469.997931,-470.040809,29.458,-1404.325608933,-1411.587143081,-1419.291071074,-1308.451018859 -gdb_131270,c1c(c(n[nH]1)OC=O)O,3.35042,1.16583,0.87848,4.1664,62.34,-0.2278,-0.0105,0.2173,1204.3097,0.089405,-489.90864,-489.900655,-489.899711,-489.941831,28.377,-1354.792558509,-1361.335594852,-1368.44652684,-1265.349935685 -gdb_131271,OC1=NC(=NN1)C1CN1,5.73184,0.98367,0.89266,3.3008,67.52,-0.2272,0.0152,0.2424,1250.8863,0.115623,-450.127842,-450.120295,-450.11935,-450.160487,28.045,-1467.801909337,-1476.39690011,-1484.693196599,-1364.541538333 -gdb_131272,C1CN1c2nc([nH]n2)O,5.1014,1.07797,0.92774,1.9017,67.99,-0.2138,0.0363,0.2501,1205.9247,0.114877,-450.122785,-450.115197,-450.114252,-450.155355,28.246,-1464.628596324,-1473.197859228,-1481.494155717,-1361.321162145 -gdb_131273,C(=N)Nc1nc([nH]n1)O,5.92548,0.95645,0.82352,2.87,67.68,-0.2108,0.0157,0.2265,1295.6897,0.103432,-466.211965,-466.204003,-466.203059,-466.245003,28.997,-1371.9856776,-1379.431071885,-1387.134999878,-1275.3492916 -gdb_131274,OC1=NC(OC=N)=NN1,7.19262,0.87416,0.78195,4.3549,63.11,-0.241,0.0006,0.2416,1342.6647,0.090641,-486.085078,-486.077284,-486.07634,-486.118201,27.665,-1304.6338816121,-1311.296144665,-1318.4070766531,-1214.78839801 -gdb_131275,c1c2c([nH]n1)nc([nH]2)O,5.53351,1.30434,1.05554,2.6762,65.54,-0.2027,0.019,0.2217,1023.1915,0.093686,-448.958651,-448.952039,-448.951095,-448.989408,25.81,-1361.975654032,-1369.380260232,-1376.49119222,-1270.9015078081 -gdb_131276,c12c([nH]nn1)nc([nH]2)O,5.60261,1.33232,1.07636,3.7994,62.08,-0.2176,-0.0062,0.2114,990.8957,0.08146,-464.992281,-464.985912,-464.984968,-465.022863,24.719,-1234.474610358,-1241.142520992,-1247.660456975,-1149.668024026 -gdb_131277,c1c2c([nH]c(n2)O)[nH]n1,5.53018,1.29825,1.05142,4.1161,65.08,-0.2015,0.0284,0.2299,1026.6616,0.093006,-448.950391,-448.943477,-448.942533,-448.981517,26.329,-1356.792429692,-1364.007528174,-1371.118460162,-1265.949834289 -gdb_131278,c12c(nc([nH]1)O)nn[nH]2,5.59086,1.32833,1.07332,6.4198,61.82,-0.2153,0.0003,0.2156,993.5937,0.080713,-464.983526,-464.976882,-464.975938,-465.014403,25.31,-1228.980769063,-1235.476114722,-1241.994050705,-1144.3592978861 -gdb_131279,c1c(nnc(n1)O)C=O,5.50464,1.07899,0.90216,2.5816,67.03,-0.2579,-0.0933,0.1646,1159.9142,0.078381,-468.831199,-468.824231,-468.823286,-468.863017,25.299,-1294.2693154591,-1300.5619757111,-1307.079284185,-1210.5985204171 -gdb_131280,C#Cc1cnc(nn1)O,6.12791,1.06781,0.90935,3.666,75.08,-0.245,-0.0817,0.1633,1165.4772,0.077793,-431.649992,-431.642869,-431.641925,-431.681733,26.727,-1317.236144859,-1323.432168725,-1329.950104708,-1233.7730552961 -gdb_131281,c1c(nnc(n1)O)C#N,6.1024,1.07262,0.91227,4.9865,68.19,-0.2679,-0.1039,0.1641,1135.9616,0.067438,-447.750947,-447.744189,-447.743245,-447.782497,24.637,-1231.98214461,-1237.518029008,-1243.442968986,-1154.776574795 -gdb_131282,c1nc(n(n1)C2CC2)O,3.22215,1.40082,1.05886,2.1348,70.92,-0.2339,0.0246,0.2585,1109.5133,0.126564,-434.078741,-434.071147,-434.070203,-434.111583,28.472,-1585.594761272,-1595.049439375,-1603.939359378,-1476.080635574 -gdb_131283,C#CCn1c(ncn1)O,3.03727,1.29961,1.04718,2.1633,67.95,-0.2433,0.0162,0.2596,1116.8837,0.101623,-432.852618,-432.844603,-432.843659,-432.886313,28.947,-1444.043163579,-1451.456554905,-1459.160482898,-1348.43526483 -gdb_131284,c1nc(n(n1)CC#N)O,3.06389,1.30462,1.04605,3.728,63.3,-0.2594,-0.0033,0.256,1091.2885,0.091204,-448.956813,-448.949158,-448.948214,-448.990333,26.938,-1360.82229249,-1367.572406803,-1374.683338791,-1271.481953633 -gdb_131285,c1nc(n(n1)CC=O)O,3.39922,1.1309,0.89634,2.706,63.7,-0.25,-0.0409,0.209,1212.4725,0.101213,-470.033918,-470.025817,-470.024873,-470.068431,28.013,-1421.134692516,-1428.493490559,-1436.197418552,-1325.784072457 -gdb_131286,c1cn(nc1O)C2CC2,4.56862,1.06387,0.90492,2.2985,75.46,-0.2137,0.0247,0.2384,1265.3032,0.137709,-418.012454,-418.004677,-418.003733,-418.045345,29.797,-1692.603243533,-1702.832267742,-1712.31518375,-1576.7424918091 -gdb_131287,c1nc(nn1C2CC2)O,4.96847,1.05555,0.91564,3.1362,70.7,-0.2311,0.0093,0.2405,1240.5589,0.126541,-434.077163,-434.069603,-434.068659,-434.109915,28.412,-1584.60455207,-1594.080565479,-1602.970485482,-1475.033950562 -gdb_131288,OC1=NN(C=O)C(=N)N1,2.66254,1.48911,0.955,5.8826,64.67,-0.2216,-0.0181,0.2035,1115.5886,0.090082,-486.095549,-486.087782,-486.086838,-486.128022,28.476,-1311.204528351,-1317.883734147,-1324.994666135,-1220.951163899 -gdb_131289,OC1=NN(C=O)C(=N)O1,2.76731,1.48101,0.96471,5.7343,60.83,-0.2421,-0.0301,0.212,1094.2055,0.077264,-505.965366,-505.957794,-505.95685,-505.997757,27.229,-1241.7844626991,-1247.697480006,-1254.215415989,-1158.217206642 -gdb_131290,C(=O)n1c(=O)oc(n1)O,2.80522,1.47985,0.96878,3.9519,55.65,-0.2655,-0.0452,0.2203,1074.1431,0.06548,-525.871829,-525.864525,-525.86358,-525.904006,25.894,-1195.3600918611,-1200.552728836,-1206.477041305,-1118.396113011 -gdb_131291,C(=O)n1c(nc(n1)O)O,2.71154,1.48279,0.95859,5.6794,59.89,-0.2495,-0.0458,0.2037,1096.6715,0.078378,-505.985569,-505.978154,-505.97721,-506.017665,27.015,-1254.462027026,-1260.473563246,-1266.991499229,-1170.709655814 -gdb_131292,C(=O)n1nc(c(n1)O)O,3.62303,1.2145,0.90959,2.908,63.28,-0.247,-0.055,0.192,1149.2823,0.077976,-505.95766,-505.95022,-505.949276,-505.989756,27.217,-1236.948878345,-1242.94472684,-1249.462662823,-1153.196507133 -gdb_131293,C#CCn1ccc(n1)O,5.96059,0.9151,0.805,2.0906,73.75,-0.2173,0.023,0.2403,1339.4217,0.112699,-416.788024,-416.779793,-416.778849,-416.821684,30.353,-1552.114018577,-1560.281048212,-1568.57797221,-1450.1067830461 -gdb_131294,C#CCn1cnc(n1)O,6.36715,0.92887,0.8147,2.9905,68.93,-0.2354,0.0092,0.2446,1306.3232,0.10153,-432.852773,-432.844755,-432.843811,-432.886426,28.946,-1444.140427474,-1451.5519362731,-1459.255864266,-1348.506173347 -gdb_131295,C#CCn1ncc(n1)O,3.99265,1.01795,0.9137,1.3214,69.91,-0.2362,-0.0066,0.2296,1247.1777,0.101176,-432.827965,-432.819929,-432.818985,-432.861621,29.171,-1428.573184202,-1435.973397839,-1443.677325832,-1332.940812602 -gdb_131296,C#CCn1nc(nn1)O,4.27286,1.02062,0.90978,1.2703,65.82,-0.2631,-0.0297,0.2334,1227.4786,0.089304,-448.869713,-448.861903,-448.860959,-448.90302,28.002,-1306.16625859,-1312.819109008,-1319.930040996,-1216.692260316 -gdb_131297,c1cn(nc1O)CC#N,3.95828,0.99778,0.90848,3.3999,68.91,-0.2348,-0.0023,0.2325,1246.6327,0.102362,-432.892299,-432.884468,-432.883524,-432.925842,28.333,-1468.943348208,-1476.4722011901,-1484.176129183,-1373.240068091 -gdb_131298,c1nc(nn1CC#N)O,4.26341,0.9928,0.90645,4.0229,64.34,-0.2524,-0.0165,0.2358,1227.8384,0.091113,-448.954843,-448.947234,-448.946289,-448.988164,26.968,-1359.58609976,-1366.365079487,-1373.475383966,-1270.120886612 -gdb_131299,c1c(nn(n1)CC#N)O,4.02746,1.02259,0.91767,3.2321,65.23,-0.2519,-0.0249,0.227,1216.4507,0.090788,-448.93225,-448.924587,-448.923643,-448.965664,27.145,-1345.408788923,-1352.153883164,-1359.264815152,-1256.001934112 -gdb_131300,C(C#N)n1nc(nn1)O,4.34943,1.01846,0.91031,3.017,61.22,-0.2785,-0.0486,0.2299,1200.7243,0.078818,-464.971968,-464.964515,-464.96357,-465.005066,26.042,-1221.728020041,-1227.715710919,-1234.233019393,-1138.500246353 -gdb_131301,c1cn(nc1O)CC=O,4.21682,0.92159,0.79799,1.9883,69.18,-0.2252,-0.0373,0.1879,1358.4819,0.112361,-453.968723,-453.960436,-453.959492,-454.00354,29.388,-1528.828414605,-1536.9596762271,-1545.256600225,-1427.291183315 -gdb_131302,c1nc(nn1CC=O)O,4.73465,0.89987,0.79798,2.6639,64.6,-0.2426,-0.0448,0.1978,1343.3303,0.101101,-470.032607,-470.024513,-470.023568,-470.067584,28.038,-1420.312028217,-1427.6752188231,-1435.378519307,-1325.252572334 -gdb_131303,c1c(nn(n1)CC=O)O,4.41422,0.92396,0.80854,1.4797,65.6,-0.2409,-0.0415,0.1994,1331.9358,0.100784,-470.009312,-470.001203,-470.000259,-470.043832,28.199,-1405.694206062,-1413.047984033,-1420.751912026,-1310.347978566 -gdb_131304,C(C=O)n1nc(nn1)O,4.86903,0.91256,0.80927,1.1827,61.58,-0.266,-0.0515,0.2144,1313.9502,0.088882,-486.050593,-486.042702,-486.041758,-486.084674,27.087,-1282.994233747,-1289.5956284271,-1296.706560415,-1193.749903767 -gdb_131305,c1c(nn(n1)C2CC2)O,5.54119,1.00853,0.91551,1.5431,73.09,-0.2219,0,0.2219,1254.4436,0.126043,-434.053811,-434.046157,-434.045212,-434.087198,28.708,-1569.950961902,-1579.367989465,-1588.257281959,-1460.778828609 -gdb_131306,C1CC1n2nc(nn2)O,5.89286,1.01522,0.93016,1.7941,68.65,-0.2493,-0.0238,0.2255,1225.2913,0.114145,-450.096028,-450.088558,-450.087613,-450.129754,27.543,-1447.838338011,-1456.481646977,-1464.777943466,-1345.256304236 -gdb_131307,OC1=NN2C3CC3C2=C1,4.98083,1.31242,1.18668,2.4044,71.87,-0.2195,-0.0023,0.2172,1015.6059,0.115043,-416.759291,-416.75279,-416.751846,-416.79001,26.333,-1534.08380248,-1543.336422685,-1551.633346683,-1430.23106298 -gdb_131308,OC1=NN2C3CC3C2=N1,5.09307,1.35801,1.23189,3.5958,66.74,-0.234,-0.0198,0.2142,974.7366,0.103575,-432.819737,-432.813411,-432.812467,-432.850357,25.127,-1423.41004015,-1431.883294177,-1439.58722217,-1325.872551226 -gdb_131309,c1c2n(nc1O)C=CC2,5.13307,1.29122,1.0383,2.1573,75.37,-0.1991,-0.0114,0.1877,1079.6032,0.115436,-416.838163,-416.83143,-416.830486,-416.86911,26.921,-1583.576692328,-1592.683730445,-1600.980654443,-1479.86702488 -gdb_131310,C1C=Cn2c1nc(n2)O,5.25642,1.33473,1.07148,3.4458,69.67,-0.2166,-0.0258,0.1908,1038.8813,0.104003,-432.900514,-432.893984,-432.89304,-432.931322,25.671,-1474.098334643,-1482.443576834,-1490.147504827,-1376.678817411 -gdb_131311,c1cn2c(n1)[nH]c(n2)O,5.49118,1.36824,1.09532,3.212,64.91,-0.2081,0.0317,0.2397,998.4894,0.092789,-448.953964,-448.947407,-448.946462,-448.98471,25.605,-1359.034519349,-1366.473638544,-1373.583943023,-1267.953470526 -gdb_131312,c1cn2c([nH]1)nc(n2)O,5.48861,1.37284,1.09816,4.7152,65.22,-0.2131,0.0204,0.2336,996.7653,0.093122,-448.961518,-448.955051,-448.954106,-448.992141,25.463,-1363.774722335,-1371.27031734,-1378.380621819,-1272.616489905 -gdb_131313,c1coc2n1nc(n2)O,5.56248,1.38889,1.11139,2.9078,61.25,-0.2293,-0.0059,0.2234,973.2461,0.080665,-468.824227,-468.818107,-468.817163,-468.854681,23.817,-1289.894322711,-1296.719110595,-1303.237046578,-1205.367605393 -gdb_131314,c1nnc2n1nc([nH]2)O,5.66081,1.36176,1.0977,5.8091,60.85,-0.2383,0.0115,0.2498,977.8832,0.080851,-464.985299,-464.978938,-464.977994,-465.015937,24.48,-1230.09334252,-1236.766273226,-1243.284209209,-1145.321896692 -gdb_131315,c1n[nH]c2n1nc(n2)O,5.68914,1.37,1.10412,2.4663,61.39,-0.2404,-0.0054,0.235,973.7826,0.081815,-464.999443,-464.993256,-464.992312,-465.029902,23.917,-1238.968829816,-1245.750947088,-1252.268883071,-1154.085059877 -gdb_131316,c1noc2n1nc(n2)O,5.69218,1.38336,1.11289,0.6316,58.07,-0.2582,-0.0382,0.22,954.4922,0.068631,-484.846152,-484.840216,-484.839272,-484.876506,22.707,-1155.048286192,-1161.099355479,-1167.024295457,-1076.836191941 -gdb_131317,c1c2n(nc1O)CC=C2,5.1313,1.29327,1.03966,2.5864,75.41,-0.2062,-0.0266,0.1796,1077.2334,0.115716,-416.839086,-416.832343,-416.831399,-416.870124,26.729,-1584.155883135,-1593.256646162,-1601.55357016,-1480.503319006 -gdb_131318,C1C=Cc2n1nc(n2)O,5.25071,1.33722,1.07296,3.6438,70.08,-0.2182,-0.0408,0.1774,1036.9968,0.104442,-432.902584,-432.896078,-432.895134,-432.933444,25.383,-1475.397278273,-1483.75758068,-1491.461508673,-1378.010391509 -gdb_131319,c1c2n(nc1O)CCC2,4.65897,1.23467,0.99815,2.8276,75.5,-0.2069,0.0348,0.2417,1152.8421,0.139877,-418.046773,-418.039548,-418.038604,-418.078431,28.187,-1714.138724904,-1724.7141340811,-1734.197050089,-1597.5042545831 -gdb_131320,C1Cc2nc(nn2C1)O,4.74904,1.27503,1.02758,3.8475,70.57,-0.2223,0.0218,0.2441,1112.6867,0.128606,-434.111499,-434.104467,-434.103522,-434.143078,26.9,-1606.150701094,-1615.958039255,-1624.847331749,-1495.844031529 -gdb_131321,c1c(nn2c1NCC2)O,4.83707,1.25886,1.01759,3.3451,72.16,-0.1945,0.0453,0.2397,1114.2544,0.12847,-434.084889,-434.077824,-434.07688,-434.116283,27.735,-1589.452686604,-1599.2393169681,-1608.129236971,-1479.029927874 -gdb_131322,C1Cn2c(nc(n2)O)N1,4.93317,1.30372,1.05029,4.4789,67.09,-0.2055,0.0364,0.2419,1072.9981,0.117215,-450.151783,-450.144898,-450.143954,-450.183081,26.476,-1482.825102306,-1491.835504037,-1500.132428035,-1378.719476679 -gdb_131323,c1c(nn2c1OCC2)O,4.88578,1.27531,1.02864,2.975,67.91,-0.2074,0.0383,0.2456,1088.7016,0.115762,-453.959035,-453.952064,-453.95112,-453.990529,26.726,-1522.749107413,-1531.7061708791,-1540.003094877,-1419.126663716 -gdb_131324,C1COc2n1nc(n2)O,4.97468,1.32223,1.06179,3.731,62.88,-0.2196,0.0289,0.2485,1048.3376,0.104537,-470.024527,-470.017723,-470.016778,-470.055989,25.412,-1415.241755497,-1423.414432713,-1431.117733197,-1317.976605479 -gdb_131325,c1nc2[nH]c(nn2n1)O,5.61411,1.39325,1.11624,4.4218,60.64,-0.2386,0.0174,0.256,967.3133,0.081516,-464.996306,-464.990025,-464.989081,-465.026879,24.062,-1237.000334083,-1243.723465509,-1250.241401492,-1152.18810017 -gdb_131326,c1[nH]c2nc(nn2n1)O,5.61333,1.39596,1.11795,5.7606,61.42,-0.2282,-0.0047,0.2235,966.6625,0.08164,-464.996557,-464.990367,-464.989423,-465.027014,23.978,-1237.157838842,-1243.938073587,-1250.45600957,-1152.272813885 -gdb_131327,c1nn2c(o1)nc(n2)O,5.69527,1.41061,1.13058,3.1438,57.58,-0.245,-0.0333,0.2117,944.045,0.068939,-484.8585,-484.852553,-484.851609,-484.888883,22.595,-1162.796767324,-1168.840934012,-1174.76587399,-1084.602870834 -gdb_131328,c12[nH]c(nn1nnn2)O,5.76511,1.38447,1.11638,7.1095,57.31,-0.2684,-0.0124,0.256,949.7681,0.068665,-481.007527,-481.001368,-481.000423,-481.038018,23.385,-1095.437441228,-1101.347948499,-1107.272260968,-1016.951125544 -gdb_131329,c1(nc2n(n1)nno2)O,5.71044,1.40999,1.13078,1.9273,55.96,-0.2723,-0.0797,0.1927,927.3871,0.055615,-500.861989,-500.856049,-500.855105,-500.892342,22.379,-1016.381974881,-1021.541353879,-1026.873297852,-944.546627088 -gdb_131330,C(=O)n1c(nnc1O)O,2.59444,1.81076,1.06645,4.5395,57.66,-0.2422,-0.0683,0.1739,997.1817,0.078027,-505.97529,-505.967993,-505.967049,-506.007136,26.821,-1248.011862015,-1254.097444297,-1260.61538028,-1164.102613553 -gdb_131331,c1cn2c([nH]1)nnc2O,3.60224,1.74327,1.17476,4.7057,64.7,-0.1983,0.0106,0.2089,939.2047,0.092225,-448.943205,-448.936451,-448.935507,-448.97415,26.115,-1352.283150018,-1359.59864994,-1366.709581928,-1261.326975486 -gdb_131332,c1[nH]c2nnc(n2n1)O,3.61341,1.79207,1.19795,4.029,60.94,-0.2185,-0.0128,0.2058,910.399,0.080913,-464.9785,-464.972108,-464.971164,-465.009157,24.529,-1225.826908829,-1232.480386756,-1238.998322739,-1141.067385672 -gdb_131333,c1n[nH]c2n1c(nn2)O,3.6751,1.73928,1.18057,2.7842,60.77,-0.216,-0.0177,0.1983,918.4779,0.080635,-464.978214,-464.971649,-464.970705,-465.009101,24.799,-1225.647441255,-1232.192360125,-1238.710296108,-1141.032245168 -gdb_131334,c12[nH]nnn1c(nn2)O,3.67429,1.7858,1.20173,1.2287,57.84,-0.2365,-0.054,0.1825,892.2946,0.068224,-480.989613,-480.983306,-480.982362,-481.020245,23.787,-1084.196245002,-1090.013880941,-1095.938820919,-1005.798408087 -gdb_131335,c1coc2n1c(nn2)O,3.68708,1.74463,1.18427,5.0936,60.48,-0.2253,-0.0116,0.2137,919.3804,0.080058,-468.807328,-468.801086,-468.800142,-468.837897,24.213,-1279.29004812,-1286.038279906,-1292.556215889,-1194.835494337 -gdb_131336,c1nn2c(nnc2o1)O,3.69617,1.79191,1.20683,3.1822,56.9,-0.2432,-0.0379,0.2052,891.4097,0.068393,-484.84183,-484.835767,-484.834823,-484.872329,22.966,-1152.336192294,-1158.307567938,-1164.232507916,-1074.215086848 -gdb_131337,c1noc2n1c(nn2)O,3.72091,1.73986,1.18552,4.8143,57,-0.2453,-0.0463,0.199,902.5151,0.067829,-484.825785,-484.819661,-484.818717,-484.856326,23.274,-1142.267810389,-1148.200907984,-1154.125847962,-1064.173060321 -gdb_131338,c1(nnc2n1nno2)O,3.69884,1.79143,1.2069,2.7214,54.37,-0.2619,-0.0883,0.1736,876.5357,0.054972,-500.839248,-500.833158,-500.832214,-500.869784,22.775,-1002.111792712,-1007.17704536,-1012.508989333,-930.391279066 -gdb_131339,c1c([nH]nc1O)C2CC2,5.65609,0.92803,0.85102,2.6707,76.25,-0.2126,0.026,0.2385,1342.6501,0.137889,-418.01875,-418.010722,-418.009778,-418.051791,30.629,-1696.554040197,-1706.625559647,-1716.108475655,-1580.787414823 -gdb_131340,OC1=NNC(=C1)C1CN1,4.60217,0.9898,0.86547,1.2133,72.76,-0.2206,0.0146,0.2352,1294.3462,0.126766,-434.058725,-434.050868,-434.049923,-434.091923,29.507,-1573.034541128,-1582.324184364,-1591.213476858,-1463.743808634 -gdb_131341,OC1=NNC(=C1)C1CO1,5.88412,0.9495,0.86354,1.9004,68.78,-0.2213,0.0108,0.2322,1278.0429,0.114158,-453.941341,-453.933734,-453.93279,-453.973821,28.521,-1511.645963167,-1520.2039309091,-1528.500854907,-1408.642243344 -gdb_131342,c1c([nH]nc1O)N2CC2,4.92478,1.02771,0.88984,2.7829,72.63,-0.2052,0.0348,0.24,1262.1433,0.126007,-434.05347,-434.045558,-434.044614,-434.08645,29.74,-1569.736981333,-1578.992111574,-1587.882031577,-1460.309451877 -gdb_131343,OC1=NNC(=N)C(=N)N1,3.15266,1.46895,1.00205,4.7016,70.48,-0.2058,-0.0247,0.1811,1086.2886,0.102934,-466.189334,-466.181482,-466.180538,-466.222217,29.64,-1357.784521421,-1365.298941696,-1373.002869689,-1261.050871526 -gdb_131344,OC1=NNC(=N)NC1=N,3.22187,1.47426,1.01144,3.8344,70.68,-0.2223,-0.043,0.1793,1080.0204,0.103438,-466.203745,-466.195894,-466.19495,-466.236855,29.509,-1366.82755362,-1374.342601404,-1382.046529397,-1270.236348268 -gdb_131345,C1CC1c2[nH]nc(n2)O,4.23421,1.07516,0.91942,3.6539,71.74,-0.2241,0.0157,0.2397,1244.4932,0.126874,-434.088676,-434.080997,-434.080053,-434.121399,29.004,-1591.829063187,-1601.230403025,-1610.120323028,-1482.240263918 -gdb_131346,OC1=NNC(=N1)C1CN1,4.28607,1.09008,0.92648,2.1425,68.34,-0.2311,0.0011,0.2322,1209.8467,0.11579,-450.127905,-450.120397,-450.119452,-450.160489,27.924,-1467.841442404,-1476.460906028,-1484.757202517,-1364.542793351 -gdb_131347,C1CN1c2[nH]nc(n2)O,4.39245,1.124,0.96158,3.3484,67.89,-0.2288,0.0145,0.2433,1181.4969,0.115013,-450.122771,-450.115219,-450.114275,-450.156212,27.998,-1464.619811198,-1473.211664426,-1481.508588424,-1361.858937358 -gdb_131348,OC1=NNC(=O)C(=N)N1,3.23097,1.47233,1.01143,3.9477,64.61,-0.2266,-0.0387,0.188,1059.2281,0.091999,-486.107314,-486.100006,-486.099061,-486.139155,27.82,-1318.587171736,-1325.554404163,-1332.664708642,-1227.937221596 -gdb_131349,c1(c(n[nH]c(=O)n1)O)O,3.22524,1.49553,1.02175,3.6028,60.79,-0.2403,-0.068,0.1722,1036.129,0.07921,-505.989185,-505.982106,-505.981161,-506.020851,26.837,-1256.73109957,-1262.953478814,-1269.470787288,-1172.708899488 -gdb_131350,OC1=NNC(=O)NC1=N,3.24358,1.47332,1.01313,3.3159,64.9,-0.2401,-0.0504,0.1897,1057.5416,0.091926,-486.113597,-486.106241,-486.105297,-486.145571,27.9,-1322.5298107831,-1329.466922778,-1336.577854766,-1231.96331934 -gdb_131351,C#CCc1cc(n[nH]1)O,5.92761,0.90455,0.78857,2.18,72.95,-0.2188,0.0274,0.2461,1357.1285,0.112828,-416.797619,-416.78927,-416.788326,-416.831649,30.948,-1558.134967432,-1566.227951005,-1574.524875003,-1456.359910231 -gdb_131352,C#CCc1[nH]nc(n1)O,6.10227,0.93142,0.81209,3.2299,68.26,-0.234,0.0118,0.2458,1309.9901,0.101627,-432.864404,-432.85636,-432.855416,-432.897719,29.493,-1451.438984653,-1458.834178218,-1466.538106211,-1355.592632484 -gdb_131353,c1c([nH]nc1O)CC#N,5.99781,0.9066,0.79139,2.2481,68.07,-0.232,0.0097,0.2417,1325.2909,0.102449,-432.903518,-432.895511,-432.894567,-432.937696,28.903,-1475.983371679,-1483.401783077,-1491.10571107,-1380.678559777 -gdb_131354,C(C#N)c1[nH]nc(n1)O,6.16387,0.93288,0.81431,2.9729,63.5,-0.248,-0.0063,0.2418,1279.4808,0.091192,-448.969162,-448.961453,-448.960509,-449.002433,27.484,-1368.571401131,-1375.287629958,-1382.398561946,-1279.074812533 -gdb_131355,c1c([nH]nc1O)CC=O,5.33265,0.84732,0.78186,1.1492,69.63,-0.2272,-0.0366,0.1905,1389.5743,0.11276,-453.975846,-453.967456,-453.966512,-454.010649,29.857,-1533.298161212,-1541.3647894071,-1549.661713405,-1431.752144796 -gdb_131356,C(C=O)c1[nH]nc(n1)O,4.71366,0.87517,0.80187,1.8941,64.73,-0.2401,-0.0417,0.1984,1354.6885,0.101466,-470.041456,-470.033345,-470.032401,-470.075918,28.472,-1425.864855358,-1433.2173783111,-1440.921306304,-1330.48223234 -gdb_131357,C(=N)Nc1[nH]nc(n1)O,5.72409,1.01332,0.86091,5.4926,67.5,-0.2152,-0.0119,0.2033,1242.861,0.104215,-466.223583,-466.215999,-466.215055,-466.255775,28.34,-1379.276077162,-1386.958669849,-1394.662597842,-1282.108818548 -gdb_131358,c1c([nH]nc1O)NC=O,4.00871,1.05787,0.83699,4.8242,67.77,-0.217,-0.0102,0.2068,1262.2615,0.102068,-470.045191,-470.036961,-470.036017,-470.078589,29.57,-1428.208601473,-1435.486450855,-1443.190378848,-1332.158308879 -gdb_131359,C#Cc1c([nH]nc1O)O,2.11801,1.86566,0.99192,1.7457,69.47,-0.2151,0.0177,0.2329,1085.1239,0.089015,-452.737297,-452.729108,-452.728164,-452.769777,30.808,-1383.949136685,-1390.364788701,-1397.475720689,-1294.316378634 -gdb_131360,OC1=NNC(OC=N)=C1,5.49439,0.87755,0.76442,1.529,67.81,-0.2262,-0.0053,0.2209,1382.4063,0.101731,-470.014144,-470.006084,-470.00514,-470.047438,29.176,-1408.72632955,-1416.110855462,-1423.814783455,-1312.61077602 -gdb_131361,c1c([nH]nc1O)OC=O,5.58317,0.86625,0.76398,1.8181,62.57,-0.2359,-0.0236,0.2122,1358.6725,0.089374,-489.915419,-489.90754,-489.906596,-489.948551,28.187,-1359.04644202,-1365.655994317,-1372.766926305,-1269.566796165 -gdb_131362,C1C=Cc2c1[nH]nc2O,3.43639,1.57425,1.08691,2.3888,73.75,-0.1993,-0.0004,0.1989,1037.2921,0.115777,-416.832199,-416.825295,-416.82435,-416.863227,27.535,-1579.834228652,-1588.83396273,-1597.130259219,-1476.175389433 -gdb_131363,c1c[nH]c2c1c(n[nH]2)O,3.55639,1.61127,1.10962,3.4701,69.37,-0.1936,0.0337,0.2273,998.1335,0.104529,-432.891054,-432.884092,-432.883148,-432.922042,27.564,-1468.162099503,-1476.236257806,-1483.940185799,-1370.855533891 -gdb_131364,c1coc2c1c(n[nH]2)O,3.65146,1.61306,1.11882,1.2022,64.89,-0.2091,0.0172,0.2263,976.7081,0.091885,-452.759488,-452.752622,-452.751677,-452.790823,26.149,-1397.874188904,-1405.120035327,-1412.230339806,-1307.522933048 -gdb_131365,c1c2c([nH]n1)[nH]nc2O,3.64315,1.60437,1.11431,2.8229,64.99,-0.2155,0.0104,0.2259,976.419,0.0932,-448.929399,-448.922607,-448.921663,-448.960354,26.205,-1343.619760764,-1350.9114153441,-1358.022347332,-1252.669861322 -gdb_131366,C1C=Cc2c1c(n[nH]2)O,3.43417,1.58127,1.08997,1.9884,74.57,-0.2068,-0.0159,0.1909,1032.4083,0.115781,-416.834228,-416.827328,-416.826384,-416.865243,27.501,-1581.107444413,-1590.1096885271,-1598.406612525,-1477.440447577 -gdb_131367,C1Cc2c([nH]nc2O)C1,3.19962,1.50075,1.04538,2.3072,74.64,-0.2132,0.0329,0.2461,1106.5515,0.139814,-418.039942,-418.032509,-418.031565,-418.071703,29.009,-1709.852210925,-1720.29709823,-1729.780014238,-1593.282374031 -gdb_131368,C1CNc2c1c(n[nH]2)O,3.30723,1.51946,1.05959,2.8937,71.29,-0.1898,0.0502,0.2401,1073.5979,0.128321,-434.077572,-434.070127,-434.069183,-434.109332,28.703,-1584.861203251,-1594.4093801951,-1603.299300198,-1474.668112815 -gdb_131369,C1COc2c1c(n[nH]2)O,3.3692,1.52869,1.06635,1.7015,66.87,-0.2026,0.0515,0.2541,1051.6285,0.115562,-453.954316,-453.94689,-453.945946,-453.986559,27.757,-1519.787892442,-1528.459439313,-1536.756363311,-1416.635452986 -gdb_131370,C1c2c([nH]nc2O)CO1,3.35069,1.50165,1.05063,2.0538,67.44,-0.2254,0.0229,0.2483,1059.6586,0.115439,-453.949415,-453.94203,-453.941086,-453.98157,27.506,-1516.712470833,-1525.409745573,-1533.706669571,-1413.504810585 -gdb_131371,c1[nH]c2c(n1)c(n[nH]2)O,3.51838,1.68083,1.13781,5.1835,64.84,-0.212,0.0148,0.2268,961.1688,0.092842,-448.941495,-448.934547,-448.933603,-448.972611,26.538,-1351.210109628,-1358.403872804,-1365.514804792,-1260.361239135 -gdb_131372,c12c([nH]nc1O)[nH]nn2,3.63197,1.65986,1.13944,5.1105,61.83,-0.2325,-0.0171,0.2154,944.7433,0.080537,-464.958927,-464.952171,-464.951227,-464.989988,25.498,-1213.544675172,-1219.969739823,-1226.487675806,-1129.038665651 -gdb_131373,c1c[nH]c2c1[nH]nc2O,3.49407,1.64266,1.11737,1.6047,70.01,-0.192,0.0175,0.2095,992.9208,0.104187,-432.89425,-432.886821,-432.885876,-432.92664,27.874,-1470.167618267,-1477.948729867,-1485.652030351,-1373.740820273 -gdb_131374,c1[nH]c2c(n1)[nH]nc2O,3.62471,1.65021,1.13396,1.9719,65.54,-0.2101,0.0027,0.2128,964.0854,0.093295,-448.952003,-448.945178,-448.944234,-448.983029,26.184,-1357.8039742,-1365.074920983,-1372.185852971,-1266.898627897 -gdb_131375,C1CNc2c1[nH]nc2O,3.24483,1.54704,1.06764,2.5833,71.43,-0.1816,0.0318,0.2134,1069.7663,0.128216,-434.071405,-434.063978,-434.063034,-434.103094,28.716,-1580.991355248,-1590.550827354,-1599.440747357,-1470.753711673 -gdb_131376,c1c2c(c(n[nH]2)O)[nH]n1,3.57708,1.63619,1.12274,1.1289,65.66,-0.2088,-0.0084,0.2003,971.0124,0.092982,-448.928931,-448.921884,-448.92094,-448.960453,26.399,-1343.326086552,-1350.457726337,-1357.568658325,-1252.731984713 -gdb_131377,c1coc2c1[nH]nc2O,3.50865,1.67373,1.13317,2.49,65.93,-0.2127,-0.0034,0.2093,968.831,0.09221,-452.757764,-452.751025,-452.750081,-452.788774,25.977,-1396.792363388,-1404.117903454,-1411.228835442,-1306.237167107 -gdb_131378,C1COc2c1[nH]nc2O,3.26294,1.57621,1.07995,3.4228,67.61,-0.1958,0.025,0.2208,1045.7325,0.115336,-453.944663,-453.937283,-453.936339,-453.976477,27.917,-1513.730548065,-1522.43096035,-1530.727884348,-1410.308907248 -gdb_131379,C1Oc2c([nH]nc2O)O1,3.44848,1.6001,1.10487,2.1013,59.95,-0.1988,0.0338,0.2325,990.2549,0.091145,-489.854351,-489.847247,-489.846303,-489.885828,26.579,-1320.725722408,-1327.82159418,-1334.932526168,-1230.207549158 -gdb_131380,c1cn2c(n1)[nH]nc2O,3.5755,1.76645,1.1829,2.5399,65.04,-0.2056,0.0121,0.2178,933.7107,0.092752,-448.950671,-448.944054,-448.94311,-448.981475,25.689,-1356.968132212,-1364.369600867,-1371.480532855,-1265.923478911 -gdb_131381,c1nc2[nH]nc(n2n1)O,3.59933,1.818,1.2079,2.9553,60.83,-0.2327,-0.001,0.2317,903.7979,0.081246,-464.992745,-464.986185,-464.985241,-465.023792,24.356,-1234.765774534,-1241.313830949,-1247.831766932,-1150.250979887 -gdb_131382,c1nnc2n1c(n[nH]2)O,3.6299,1.75923,1.18561,5.0025,60.82,-0.226,-0.0105,0.2155,914.944,0.080654,-464.979081,-464.972628,-464.971684,-465.009806,24.679,-1226.191491558,-1232.806691436,-1239.324627419,-1141.474639013 -gdb_131383,c12[nH]nc(n1nnn2)O,3.65145,1.80383,1.20738,5.7119,57.37,-0.251,-0.0335,0.2175,888.272,0.068183,-481.000887,-480.994397,-480.993453,-481.031866,23.853,-1091.270781468,-1096.97358326,-1102.898523238,-1013.090690176 -gdb_131384,c1c(c(n[nH]1)O)C2CC2,3.10081,1.26257,0.96601,1.8107,75.1,-0.2081,0.0257,0.2338,1206.8159,0.137736,-418.015867,-418.007722,-418.006778,-418.049994,30.704,-1694.74493175,-1704.743032647,-1714.225948655,-1579.65978115 -gdb_131385,OC1=NNC=C1C1CN1,3.32593,1.36986,1.04307,2.8448,71.51,-0.2121,0.0208,0.2329,1107.7497,0.127104,-434.057961,-434.050203,-434.049259,-434.090455,29.468,-1572.555124252,-1581.906890879,-1590.796810882,-1462.822625422 -gdb_131386,OC1=NNC=C1C1CO1,3.1692,1.28651,0.97141,1.7426,67.82,-0.2218,0.0186,0.2404,1155.0001,0.114014,-453.938786,-453.93105,-453.930105,-453.97161,28.723,-1510.042677672,-1518.519696753,-1526.815993242,-1407.254820945 -gdb_131387,C#CCc1c[nH]nc1O,3.38849,1.1447,0.86011,1.611,72.01,-0.2202,0.0269,0.2471,1256.1918,0.112776,-416.79529,-416.786862,-416.785918,-416.829125,31.161,-1556.673498971,-1564.716909333,-1573.013833331,-1454.776077515 -gdb_131388,c1c(c(n[nH]1)O)CC#N,3.39338,1.15284,0.86504,3.0871,67.12,-0.2348,0.0126,0.2474,1223.0942,0.102586,-432.903894,-432.895863,-432.894919,-432.937706,28.95,-1476.219315063,-1483.6226662451,-1491.326594238,-1380.684834867 -gdb_131389,c1c(c(n[nH]1)O)CC=O,3.12551,1.09575,0.8684,2.9507,68.47,-0.2276,-0.017,0.2106,1264.5484,0.112819,-453.974752,-453.966334,-453.96539,-454.009796,29.872,-1532.611666366,-1540.6607243091,-1548.957648307,-1431.216879619 -gdb_131390,c1c(c(n[nH]1)O)N2CC2,3.12535,1.35824,1.0225,4.5144,71.69,-0.2127,0.0211,0.2338,1134.8126,0.126049,-434.044002,-434.03616,-434.035216,-434.077373,29.488,-1563.795726121,-1573.094781992,-1581.984701995,-1454.613552684 -gdb_131391,c1c(c(n[nH]1)O)NC=N,3.21661,1.27482,0.91298,0.865,71.49,-0.192,0.0223,0.2143,1192.402,0.114942,-450.145746,-450.13752,-450.136575,-450.178683,30.535,-1479.036830473,-1487.205742635,-1495.502039124,-1375.959692097 -gdb_131392,c1c(c(n[nH]1)O)NC=O,3.23862,1.27784,0.9163,1.9498,66.73,-0.2099,0.0069,0.2168,1165.7064,0.102762,-470.04799,-470.040044,-470.0391,-470.080786,29.156,-1429.964999164,-1437.4210611021,-1445.124989095,-1333.536946152 -gdb_131393,OC1=NNC=C1OC=N,3.59588,1.17871,0.90898,3.7127,66.83,-0.2251,0.0108,0.2359,1195.3248,0.101713,-470.007576,-469.999432,-469.998487,-470.041105,29.271,-1404.604850438,-1411.9366655941,-1419.639966078,-1308.636761523 -gdb_131394,c1c(c(n[nH]1)O)OC=O,3.57439,1.17112,0.90945,4.8075,61.68,-0.2373,-0.0038,0.2335,1172.7855,0.089484,-489.910475,-489.902553,-489.901609,-489.943706,28.202,-1355.944037524,-1362.526606934,-1369.637538922,-1266.52651506 -gdb_131395,C1CC1c2c(n[nH]n2)O,3.16344,1.29896,0.99302,0.7156,71.71,-0.2214,0.0002,0.2216,1167.4939,0.126297,-434.059933,-434.052016,-434.051072,-434.093179,29.462,-1573.792572,-1583.044564696,-1591.934484699,-1464.531959938 -gdb_131396,OC1=NNN=C1C1CN1,3.21114,1.31363,0.99844,2.4977,68.08,-0.2243,-0.0105,0.2138,1136.528,0.115402,-450.099548,-450.091878,-450.090934,-450.132343,28.295,-1450.047169691,-1458.564976857,-1466.861900855,-1346.880925037 -gdb_131397,OC1=NNN=C1C1CO1,3.23533,1.31235,0.99357,2.4412,64.35,-0.2395,-0.014,0.2255,1123.6651,0.102387,-469.977898,-469.970312,-469.969368,-470.010941,27.526,-1385.981638336,-1393.663603514,-1401.367531507,-1289.708580047 -gdb_131398,C#CCc1c(n[nH]n1)O,3.03488,1.25149,0.99897,1.375,68.49,-0.2371,-0.004,0.2331,1150.2032,0.101192,-432.835,-432.826755,-432.82581,-432.868728,29.994,-1432.987710017,-1440.256774273,-1447.960074757,-1337.400519065 -gdb_131399,C1CN1c2c(n[nH]n2)O,3.17306,1.40129,1.0515,2.6643,68.04,-0.2278,-0.0043,0.2235,1096.7253,0.114681,-450.090926,-450.083272,-450.082328,-450.124211,28.233,-1444.636787093,-1453.164634403,-1461.461558401,-1341.778021849 -gdb_131400,C(=N)Nc1c(n[nH]n1)O,3.32182,1.26386,0.91553,2.6479,68.52,-0.2054,0.0002,0.2057,1179.1814,0.10269,-466.179857,-466.171516,-466.170572,-466.213763,29.652,-1351.837618628,-1359.045187002,-1366.749114995,-1255.74591044 -gdb_131401,C(=O)Nc1c(n[nH]n1)O,3.34709,1.26436,0.9177,3.9952,63.65,-0.2243,-0.0135,0.2109,1153.3446,0.09056,-486.082167,-486.074137,-486.073192,-486.116047,28.27,-1302.807202913,-1309.321373842,-1316.431678321,-1213.436743624 -gdb_131402,OC1=NNN=C1OC=N,3.58641,1.14584,0.87546,3.663,63.91,-0.2333,-0.0155,0.2178,1216.9735,0.090022,-486.051093,-486.043052,-486.042107,-486.08455,28.196,-1283.307988247,-1289.815256577,-1296.925561056,-1193.672092651 -gdb_131403,C(=O)Oc1c(n[nH]n1)O,3.54988,1.14364,0.88122,4.5363,58.55,-0.2483,-0.023,0.2253,1188.21,0.077831,-505.952682,-505.944929,-505.943985,-505.98576,27.061,-1233.825138543,-1239.624576721,-1246.142512704,-1150.688981169 -gdb_131404,c1c(onc1O)C2CC2,5.7846,0.95517,0.87637,1.977,73.55,-0.2364,0,0.2364,1299.6998,0.125184,-437.875127,-437.867479,-437.866535,-437.907814,29.076,-1618.7002535851,-1628.121673711,-1637.011593714,-1509.449054158 -gdb_131405,OC1=NOC(=C1)C1CN1,5.92987,0.96224,0.88009,1.3994,70.04,-0.2397,-0.0137,0.226,1267.6476,0.114113,-453.913439,-453.905974,-453.90503,-453.945919,28.015,-1494.137207049,-1502.784281069,-1511.081205067,-1391.133487226 -gdb_131406,OC1=NOC(=C1)C1CO1,6.05781,0.95408,0.87141,2.4019,66,-0.2534,-0.0215,0.2318,1259.3682,0.101042,-473.79064,-473.78322,-473.782276,-473.823292,27.326,-1429.350667853,-1437.137427034,-1444.841355027,-1333.192443711 -gdb_131407,c1c(noc1N2CC2)O,5.24999,1.03315,0.89831,2.7695,70.14,-0.2222,0.0112,0.2333,1239.2362,0.113346,-453.908969,-453.901424,-453.90048,-453.941684,28.202,-1491.3322418191,-1499.929115119,-1508.226039117,-1388.475986611 -gdb_131408,OC1=NOC(=N)C(=N)N1,3.17263,1.50031,1.01861,2.6946,65.55,-0.2426,-0.0482,0.1944,1058.6408,0.090378,-486.053175,-486.045667,-486.044723,-486.085572,28.145,-1284.614461985,-1291.456192612,-1298.5671246,-1194.313406849 -gdb_131409,OC1=NOC(=N)C(=N)O1,3.13568,1.54898,1.03681,3.3412,61.9,-0.2581,-0.0629,0.1952,1032.1747,0.076921,-505.910675,-505.903197,-505.902253,-505.943816,27.125,-1207.4653679801,-1213.437371133,-1219.955307116,-1124.368743673 -gdb_131410,OC1=NOC(=N)C(=O)O1,3.16809,1.55156,1.0415,3.5723,57.13,-0.2686,-0.0821,0.1866,1012.9694,0.064757,-525.809025,-525.801735,-525.800791,-525.841734,26.21,-1155.9500166251,-1161.151438726,-1167.076378704,-1079.319872563 -gdb_131411,OC1=NOC(=N)C(O)=N1,3.15524,1.52229,1.02686,1.5766,62.38,-0.2434,-0.0756,0.1678,1037.7342,0.078083,-505.932412,-505.925266,-505.924322,-505.964346,26.872,-1221.105531113,-1227.2858672541,-1233.8038032371,-1137.251503443 -gdb_131412,OC1=NOC(=N)OC1=O,3.25692,1.53633,1.04391,3.5353,57.72,-0.2767,-0.0914,0.1853,1012.5879,0.064614,-525.810678,-525.803361,-525.802417,-525.8437,26.306,-1156.9872890021,-1162.17176836,-1168.096708338,-1080.553555257 -gdb_131413,C1CC1c2nc(no2)O,5.72536,0.99646,0.90932,3.5612,68.63,-0.253,-0.016,0.237,1247.7544,0.113785,-453.942623,-453.935148,-453.934204,-453.975168,27.904,-1512.4504297051,-1521.091228635,-1529.388152633,-1409.487497967 -gdb_131414,OC1=NOC(=N1)C1CN1,5.87059,1.00386,0.91319,2.3017,65.28,-0.2558,-0.0302,0.2256,1216.4463,0.102579,-469.979514,-469.972199,-469.971255,-470.011915,26.892,-1386.99569288,-1394.847712997,-1402.55164099,-1290.319773813 -gdb_131415,OC1=NOC(=N1)C1CO1,6.01159,0.99553,0.90532,3.5236,61.22,-0.267,-0.0382,0.2287,1207.2008,0.089526,-489.855874,-489.84861,-489.847666,-489.888405,26.202,-1321.681418615,-1328.676888947,-1335.787820935,-1231.824639851 -gdb_131416,C1CN1c2nc(no2)O,5.03311,1.09755,0.93722,4.357,65.28,-0.2414,-0.0026,0.2389,1182.726,0.102084,-469.977767,-469.970402,-469.969457,-470.010277,26.965,-1385.899434657,-1393.720079324,-1401.423379808,-1289.291914071 -gdb_131417,OC1=NOC(=O)C(=N)N1,3.21292,1.49861,1.02194,4.0524,60.58,-0.257,-0.0639,0.1932,1038.546,0.07825,-505.951599,-505.944303,-505.943359,-505.983653,27.126,-1233.145546296,-1239.231756087,-1245.74969207,-1149.366819706 -gdb_131418,OC1=NOC(=O)C(=N)O1,3.17592,1.5452,1.03946,4.6426,56.7,-0.2763,-0.079,0.1973,1012.8392,0.064896,-525.808975,-525.801724,-525.80078,-525.841493,26.15,-1155.9186411751,-1161.144536127,-1167.069476105,-1079.168642894 -gdb_131419,c1(=O)c(=O)onc(o1)O,3.19293,1.5496,1.04328,4.1267,51.96,-0.2891,-0.0988,0.1903,994.6623,0.052646,-545.705155,-545.698062,-545.697117,-545.737396,25.291,-1103.0415952901,-1107.47808392,-1112.8094003841,-1032.855341149 -gdb_131420,OC1=NOC(=O)NC1=N,3.24942,1.4918,1.02241,3.5924,60.86,-0.2785,-0.0689,0.2095,1037.3786,0.078585,-505.959311,-505.952145,-505.951201,-505.991206,26.823,-1237.9848957041,-1244.152681665,-1250.6706176481,-1154.106395183 -gdb_131421,OC1=NOC(=O)OC1=N,3.2551,1.52906,1.04036,2.6013,57.52,-0.2884,-0.0818,0.2066,1011.3743,0.065046,-525.820618,-525.813461,-525.812517,-525.852896,25.976,-1163.224728462,-1168.50960926,-1174.434549238,-1086.324128021 -gdb_131422,C#CCc1cc(no1)O,4.90662,0.89152,0.85439,1.7724,69.8,-0.2534,-0.009,0.2444,1325.5653,0.099903,-436.647515,-436.639424,-436.63848,-436.681273,29.69,-1476.214294991,-1483.580623142,-1491.284551135,-1381.006119475 -gdb_131423,C#CCc1nc(no1)O,5.1543,0.92918,0.87,3.0924,65.04,-0.2669,-0.0257,0.2412,1277.9712,0.088387,-452.713402,-452.70545,-452.704506,-452.74742,28.546,-1368.95480913,-1375.519180779,-1382.630112767,-1280.287159921 -gdb_131424,c1c(onc1O)CC#N,4.21284,0.98418,0.80173,1.8828,64.42,-0.2664,-0.0221,0.2443,1297.5147,0.089452,-452.754728,-452.74701,-452.746066,-452.788121,27.665,-1394.887246064,-1401.598454819,-1408.709386807,-1305.82740373 -gdb_131425,C(C#N)c1nc(no1)O,5.0769,0.92732,0.8757,4.4694,60.37,-0.2825,-0.0452,0.2373,1249.9708,0.078029,-468.817422,-468.809839,-468.808895,-468.851229,26.514,-1285.6241239661,-1291.530866183,-1298.048802166,-1203.201444325 -gdb_131426,c1c(onc1O)CC=O,5.04312,0.83234,0.77587,1.6416,66.03,-0.2535,-0.0418,0.2117,1396.9196,0.099733,-473.828141,-473.820043,-473.819099,-473.862439,28.592,-1452.8828828621,-1460.244190941,-1467.948118934,-1357.757538534 -gdb_131427,C(C=O)c1nc(no1)O,4.74855,0.88363,0.79048,2.8779,61.21,-0.2676,-0.0506,0.217,1346.0826,0.088164,-489.893495,-489.885531,-489.884587,-489.927798,27.495,-1345.288934704,-1351.845148736,-1358.956080724,-1256.544101888 -gdb_131428,c1c(noc1NC=N)O,5.8377,0.95691,0.82214,4.3519,70.52,-0.22,-0.0102,0.2098,1299.2607,0.101742,-469.994737,-469.986774,-469.98583,-470.028218,29.035,-1396.548262387,-1403.993656672,-1411.697584665,-1300.55005304 -gdb_131429,C(=N)Nc1nc(no1)O,5.93383,0.99413,0.85148,5.7718,64.95,-0.2412,-0.0245,0.2167,1247.062,0.090597,-486.066164,-486.058478,-486.057534,-486.099008,27.616,-1292.765176386,-1299.495210411,-1306.606142399,-1202.744617773 -gdb_131430,c1c(noc1NC=O)O,5.90554,0.95847,0.82463,4.7191,65.53,-0.2382,-0.0267,0.2115,1271.7471,0.089446,-489.895572,-489.887854,-489.886909,-489.928838,27.807,-1346.592270897,-1353.302852143,-1360.413156622,-1257.196711248 -gdb_131431,C(=O)Nc1nc(no1)O,6.00531,0.99508,0.85364,5.734,60.12,-0.2579,-0.0421,0.2158,1220.5979,0.078198,-505.965357,-505.957883,-505.956939,-505.998046,26.479,-1241.778815118,-1247.753328307,-1254.27126429,-1158.398556743 -gdb_131432,OC1=NOC(OC=N)=C1,7.49242,0.85178,0.76707,1.4337,65.72,-0.2474,-0.0202,0.2272,1366.19,0.088873,-489.868089,-489.860291,-489.859347,-489.901542,27.754,-1329.3464410501,-1336.006821576,-1343.117753564,-1240.068225584 -gdb_131433,OC1=NOC(OC=N)=N1,7.41343,0.8882,0.79317,0.9402,60.6,-0.2668,-0.0355,0.2313,1312.3039,0.07739,-505.934183,-505.926498,-505.925554,-505.968246,26.543,-1222.2168495521,-1228.058958342,-1234.576894325,-1139.698788543 -gdb_131434,c1c(noc1OC=O)O,7.37486,0.84649,0.76861,2.5776,60.03,-0.2624,-0.036,0.2264,1339.5012,0.076516,-509.767953,-509.760374,-509.75943,-509.80093,26.781,-1278.781138321,-1284.6903905741,-1291.2083265571,-1195.941792704 -gdb_131435,C(=O)Oc1nc(no1)O,7.42484,0.88119,0.79114,1.4184,55.37,-0.2784,-0.0544,0.2241,1288.8145,0.064986,-525.832668,-525.82521,-525.824265,-525.865704,25.65,-1170.7862119121,-1175.882212501,-1181.80652497,-1094.361263293 -gdb_131436,C1C=Cc2c1onc2O,3.46853,1.58345,1.09451,1.9983,69.42,-0.2212,-0.0201,0.2011,1019.1083,0.102807,-436.682194,-436.675594,-436.67465,-436.713062,26.19,-1497.975679602,-1506.277623672,-1513.981551665,-1400.954003076 -gdb_131437,c1c[nH]c2c1c(no2)O,3.60365,1.62272,1.11889,2.626,65.34,-0.2154,0.015,0.2304,979.0644,0.092,-452.746755,-452.74022,-452.739276,-452.777476,25.932,-1389.8841168071,-1397.337668709,-1404.448600697,-1299.147570425 -gdb_131438,c1coc2c1c(no2)O,3.69145,1.62844,1.12997,2.3821,61.05,-0.2347,-0.0004,0.2344,957.3536,0.079596,-472.611355,-472.605169,-472.604225,-472.641886,24.308,-1317.1903367021,-1323.974336501,-1330.492272484,-1233.072127743 -gdb_131439,C1C=Cc2c1c(no2)O,3.47218,1.5888,1.09738,2.637,70.55,-0.225,-0.0356,0.1895,1014.6561,0.10294,-436.685258,-436.678699,-436.677755,-436.716091,26.048,-1499.898367178,-1508.226039117,-1515.92996711,-1402.854727837 -gdb_131440,C1Cc2c(onc2O)C1,3.22671,1.50847,1.05088,2.3714,70.91,-0.2385,0.0043,0.2428,1089.2457,0.126984,-437.89179,-437.884657,-437.883712,-437.92347,27.603,-1629.156436052,-1638.901023313,-1647.790315807,-1519.273335062 -gdb_131441,C1CNc2c1c(no2)O,3.34102,1.53086,1.06806,3.0887,68,-0.2038,0.0238,0.2276,1054.4734,0.115669,-453.93282,-453.925807,-453.924863,-453.964251,27.204,-1506.298958978,-1515.229667066,-1523.526591064,-1402.636982214 -gdb_131442,C1COc2c1c(no2)O,3.39884,1.54243,1.07523,3.3659,63.43,-0.2205,0.0205,0.241,1032.7897,0.102935,-473.807781,-473.800719,-473.799775,-473.840305,26.157,-1440.106799622,-1448.118207025,-1455.822135018,-1343.868254328 -gdb_131443,C1c2c(onc2O)CO1,3.3841,1.50896,1.05751,0.8709,63.86,-0.2466,-0.0074,0.2392,1041.8806,0.102626,-473.799071,-473.79206,-473.791116,-473.830883,26.082,-1434.6411962321,-1442.684606594,-1450.388534587,-1337.95586453 -gdb_131444,C1CNc2c1onc2O,3.26919,1.55539,1.07313,2.713,67.79,-0.2018,0.0035,0.2053,1052.615,0.115531,-453.922272,-453.915258,-453.914314,-453.953733,27.147,-1499.6799940461,-1508.610074625,-1516.906998623,-1396.036842552 -gdb_131445,C1COc2c1onc2O,3.28189,1.5843,1.08434,2.2774,64.06,-0.2168,-0.003,0.2137,1029.4171,0.102566,-473.794407,-473.787393,-473.786449,-473.826192,26.383,-1431.714494256,-1439.756022091,-1447.459950084,-1335.012219811 -gdb_131446,C1Oc2c(noc2O1)O,3.47392,1.61213,1.11211,1.9858,56.68,-0.2144,0.0038,0.2182,973.0032,0.078364,-509.704254,-509.69753,-509.696586,-509.735542,25.077,-1238.80944253,-1245.255214978,-1251.773150961,-1154.910234212 -gdb_131447,c1cn2c(noc2n1)O,3.60567,1.78071,1.19202,4.2623,61.09,-0.2344,-0.0118,0.2227,916.1078,0.080137,-468.801191,-468.795006,-468.794062,-468.831719,24.054,-1275.439025387,-1282.223025186,-1288.740961169,-1190.958743735 -gdb_131448,c1nc2n(n1)c(no2)O,3.61972,1.83284,1.21674,2.6283,57.18,-0.2715,-0.0293,0.2422,886.8592,0.068717,-484.840334,-484.834369,-484.833425,-484.870754,22.637,-1151.39743883,-1157.430310356,-1163.355250334,-1073.226760173 -gdb_131449,c1nnc2n1c(no2)O,3.66159,1.77239,1.19429,5.8253,57,-0.2597,-0.034,0.2257,897.8636,0.067946,-484.827534,-484.82148,-484.820536,-484.858018,23.108,-1143.36532363,-1149.342346855,-1155.267286833,-1065.234805549 -gdb_131450,c1c(c(no1)O)C2CC2,3.05162,1.30964,0.97434,2.1496,70.58,-0.2461,-0.0002,0.2459,1176.3635,0.125167,-437.867104,-437.85938,-437.858435,-437.900409,29.051,-1613.665748878,-1623.03947832,-1631.928770814,-1504.802350013 -gdb_131451,OC1=NOC=C1C1CN1,3.33913,1.36535,1.04169,0.9963,67.74,-0.2356,-0.01,0.2256,1093.3046,0.114311,-453.907897,-453.900485,-453.899541,-453.940191,27.97,-1490.659552171,-1499.339884168,-1507.636808166,-1387.539115674 -gdb_131452,OC1=NOC=C1C1CO1,3.16848,1.2905,0.9726,1.9777,63.79,-0.256,-0.0111,0.2449,1138.848,0.101151,-473.788141,-473.7807,-473.779755,-473.820892,27.283,-1427.782522862,-1435.556104354,-1443.259404838,-1331.686422111 -gdb_131453,C#CCc1conc1O,3.39733,1.14498,0.86084,1.7225,68.15,-0.2585,-0.004,0.2545,1241.1654,0.100021,-436.645518,-436.637442,-436.636498,-436.678978,29.652,-1474.961159518,-1482.336900304,-1490.040828297,-1379.56598632 -gdb_131454,c1c(c(no1)O)CC#N,3.40396,1.15067,0.86451,3.1045,63.36,-0.2726,-0.0189,0.2537,1209.8923,0.089718,-452.752217,-452.744502,-452.743558,-452.785602,27.551,-1393.311570965,-1400.024662247,-1407.135594235,-1304.246708559 -gdb_131455,c1c(c(no1)O)CC=O,3.13795,1.10094,0.88319,1.6241,64.27,-0.2514,-0.0309,0.2204,1237.9509,0.099918,-473.82399,-473.81589,-473.814945,-473.8583,28.522,-1450.278093003,-1457.638146064,-1465.341446548,-1355.160278783 -gdb_131456,c1c(c(no1)O)N2CC2,3.27929,1.42498,1.07674,2.0575,67.78,-0.248,-0.0022,0.2457,1072.0991,0.113339,-453.896309,-453.888867,-453.887923,-453.92869,28.149,-1483.387977879,-1492.049484606,-1500.346408604,-1380.322134665 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-gdb_131569,c1c(onn1)C#CCO,7.53682,0.64934,0.60008,5.1883,76.3,-0.2562,-0.061,0.1952,1715.706,0.087962,-452.680325,-452.671978,-452.671034,-452.715326,28.28,-1348.198693937,-1354.5151995311,-1361.6261315191,-1260.1478860751 -gdb_131570,c1c(cn[nH]1)C#CCO,7.0019,0.62348,0.59617,2.4642,81.94,-0.2237,-0.0029,0.2208,1789.7829,0.113816,-416.790684,-416.782134,-416.78119,-416.825704,29.872,-1553.7831925171,-1561.7500467811,-1570.046970779,-1452.6293692261 -gdb_131571,c1c(nn[nH]1)C#CCO,7.27923,0.64654,0.59601,3.1486,77.61,-0.2311,-0.0092,0.2219,1745.2209,0.101492,-432.824543,-432.816117,-432.815173,-432.860453,28.89,-1426.4258484041,-1433.5813335311,-1441.285261524,-1332.2078820901 -gdb_131572,c1c(con1)C#CCO,7.03919,0.62048,0.59412,3.8741,77.29,-0.2439,-0.0301,0.2137,1774.5935,0.10048,-436.638841,-436.630432,-436.629488,-436.673969,28.91,-1470.7712819251,-1477.9380622141,-1485.641990207,-1376.422793739 -gdb_131573,c1c(nno1)C#CCO,7.12722,0.63275,0.60313,4.2697,74.23,-0.2525,-0.0492,0.2032,1732.8787,0.087704,-452.679321,-452.670929,-452.669985,-452.714255,28.581,-1347.5686749011,-1353.85694259,-1360.967874578,-1259.4758239361 -gdb_131574,c1nc(on1)C#CCO,7.59991,0.66239,0.61161,3.4366,74.72,-0.2646,-0.0569,0.2078,1695.9461,0.088852,-452.699768,-452.691522,-452.690578,-452.734755,27.672,-1360.3993514241,-1366.7792354271,-1373.8901674151,-1272.339758436 -gdb_131575,c1c[nH]nc1C#CCO,6.94606,0.64086,0.6076,1.8238,81.98,-0.2269,-0.007,0.2199,1763.7939,0.113675,-416.788893,-416.780343,-416.779399,-416.824092,29.894,-1552.659323898,-1560.626178162,-1568.92310216,-1451.617824718 -gdb_131576,c1[nH]nc(n1)C#CCO,7.25452,0.66152,0.60854,1.4503,76.87,-0.2346,-0.012,0.2226,1721.3442,0.102079,-432.847688,-432.839299,-432.838355,-432.883034,28.666,-1440.949544209,-1448.128247169,-1455.832175162,-1346.377662819 -gdb_131577,c1c(n[nH]n1)C#CCO,7.20091,0.63847,0.60698,1.6052,77.42,-0.2427,-0.0251,0.2175,1741.0061,0.102242,-432.830153,-432.821789,-432.820845,-432.865343,28.581,-1429.946173894,-1437.1405645791,-1444.844492572,-1335.2764011 -gdb_131578,C(C#Cc1n[nH]nn1)O,7.55618,0.65785,0.60746,1.4509,73.08,-0.2537,-0.0364,0.2174,1701.0437,0.089839,-448.865813,-448.857581,-448.856637,-448.900969,27.661,-1303.71897349,-1310.10701511,-1317.217947098,-1215.405239357 -gdb_131579,c1conc1C#CCO,7.15847,0.64819,0.59658,4.3415,77.06,-0.2485,-0.031,0.2174,1748.1163,0.100344,-436.636142,-436.627718,-436.626774,-436.671595,28.925,-1469.0776351341,-1476.2350027881,-1483.938930781,-1374.9330873731 -gdb_131580,c1nc(no1)C#CCO,7.40307,0.65818,0.60674,2.6647,72.49,-0.2597,-0.0447,0.2151,1705.2396,0.088842,-452.69787,-452.689633,-452.688689,-452.732799,27.729,-1359.2083393421,-1365.5938709261,-1372.7048029141,-1271.1123508321 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-gdb_131585,c1c(onn1)C(=O)CO,4.66151,1.0117,0.83559,2.3247,63.07,-0.2819,-0.0928,0.1891,1254.8175,0.087236,-489.856699,-489.848553,-489.847609,-489.890361,28.056,-1322.1991135401,-1328.641120934,-1335.752052922,-1233.0520474551 -gdb_131586,c1c(cn[nH]1)C(=O)CO,4.57482,0.97144,0.80532,2.4443,69.18,-0.2441,-0.034,0.2101,1324.3845,0.113594,-453.969765,-453.961531,-453.960587,-454.003389,29.214,-1529.4822789831,-1537.646798582,-1545.94372258,-1427.196429456 -gdb_131587,c1c(con1)C(=O)CO,4.63391,0.96192,0.80055,4.2456,65.06,-0.2633,-0.0577,0.2056,1314.2314,0.09999,-473.816184,-473.807994,-473.80705,-473.850034,28.447,-1445.3797577491,-1452.683335,-1460.387262993,-1349.973289389 -gdb_131588,c1c(nno1)C(=O)CO,4.58105,0.99827,0.82383,0.9563,62.28,-0.2686,-0.0671,0.2015,1268.9459,0.087182,-489.859728,-489.851548,-489.850603,-489.893328,28.256,-1324.0998383011,-1330.520510389,-1337.630814868,-1234.9138666581 -gdb_131589,c1nc(on1)C(=O)CO,4.59481,1.04599,0.85655,2.9657,62,-0.28,-0.0907,0.1893,1234.6366,0.088127,-489.873472,-489.865428,-489.864484,-489.90724,27.423,-1332.7243219971,-1339.230335309,-1346.341267297,-1243.6437718661 -gdb_131590,c1c[nH]nc1C(=O)CO,4.52319,1.00909,0.82926,5.1999,69.42,-0.2426,-0.0372,0.2054,1299.064,0.11336,-453.971155,-453.962889,-453.961945,-454.004795,29.408,-1530.3545164931,-1538.498955804,-1546.795879802,-1428.07870711 -gdb_131591,c1c(n[nH]n1)C(=O)CO,4.66582,1.00083,0.82829,4.1254,65.11,-0.2567,-0.0536,0.2031,1280.0494,0.101819,-470.010606,-470.002503,-470.001559,-470.044195,28.153,-1406.506202708,-1413.863745733,-1421.567673726,-1310.575764333 -gdb_131592,c1conc1C(=O)CO,4.58169,1.00156,0.82609,2.0372,64.98,-0.2634,-0.0637,0.1997,1286.3444,0.099965,-473.81738,-473.809219,-473.808275,-473.85109,28.509,-1446.1302585131,-1453.452033525,-1461.155961518,-1350.635938893 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-gdb_131597,c1cn(nn1)C(=O)CO,4.55986,1.08525,0.88138,0.3134,65.39,-0.2783,-0.065,0.2133,1217.6019,0.100741,-470.00955,-470.001506,-470.000561,-470.042919,28.105,-1405.843553204,-1413.23811926,-1420.941419744,-1309.775062849 -gdb_131598,c1ncn(n1)C(=O)CO,4.62701,1.07944,0.88,2.7203,64.84,-0.288,-0.0597,0.2283,1217.404,0.101595,-470.035856,-470.027887,-470.026943,-470.069139,27.718,-1422.3508049581,-1429.792434189,-1437.4963621821,-1326.228348829 -gdb_131599,c1nncn1C(=O)CO,4.66683,1.04198,0.85637,5.0886,64.11,-0.2731,-0.0619,0.2111,1240.6858,0.100954,-470.020423,-470.01236,-470.011416,-470.053874,28.08,-1412.666458561,-1420.049101946,-1427.753029939,-1316.649423944 -gdb_131600,c1nnnn1C(=O)CO,4.66556,1.07599,0.8791,3.0709,60.88,-0.302,-0.0804,0.2216,1200.9712,0.088545,-486.047743,-486.039783,-486.038839,-486.081128,27.233,-1281.2058330971,-1287.763929656,-1294.874861644,-1191.524756853 -gdb_131601,c1cnn(n1)C(=O)CO,4.56326,1.10416,0.89396,4.3762,66.51,-0.2826,-0.061,0.2216,1207.9326,0.101206,-470.011291,-470.003311,-470.002367,-470.044606,27.842,-1406.936046373,-1414.370773005,-1422.074700998,-1310.833670532 -gdb_131602,c1nnn(n1)C(=O)CO,4.64642,1.09923,0.89385,2.3029,61.78,-0.2959,-0.0827,0.2132,1189.5631,0.088837,-486.046381,-486.038432,-486.037488,-486.079846,27.06,-1280.351165839,-1286.916164997,-1294.027096985,-1190.7202903151 -gdb_131603,C(C(=O)n1nnnn1)O,4.74343,1.08779,0.88974,4.5407,57.84,-0.3121,-0.1024,0.2097,1176.2373,0.075729,-502.064023,-502.056082,-502.055138,-502.097585,26.595,-1142.817508273,-1148.49834725,-1155.016283233,-1059.6248750891 -gdb_131604,OCC(O)C1=CC=NN1,4.23794,0.97457,0.85905,3.9199,70.41,-0.2322,0.0263,0.2586,1318.1139,0.137614,-455.155763,-455.147242,-455.146298,-455.189604,31.32,-1645.8550780511,-1655.616608055,-1665.099524063,-1530.334436205 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-gdb_131609,OCC(O)C1=CNN=N1,4.2355,0.95655,0.87811,4.5843,66.65,-0.2508,-0.0169,0.234,1295.1893,0.125729,-471.192607,-471.184367,-471.183423,-471.226458,30.09,-1520.3708483031,-1529.419528083,-1538.309448086,-1411.233855514 -gdb_131610,OCC(O)C1=CON=C1,2.78739,1.24692,0.89268,3.22,65.81,-0.2551,-0.0125,0.2426,1229.5278,0.124228,-474.99884,-474.990412,-474.989468,-475.032484,30.713,-1559.6554217391,-1568.586757336,-1577.476677339,-1450.748724753 -gdb_131611,OCC(O)C1=CON=N1,4.23314,0.92626,0.8882,1.818,63.21,-0.2664,-0.0545,0.2119,1287.8802,0.111948,-491.045343,-491.037088,-491.036144,-491.079174,29.725,-1440.2323014221,-1448.383015823,-1456.679939821,-1337.8203225861 -gdb_131612,OCC(O)C1=NC=NO1,2.86034,1.36086,0.95545,1.3521,62.53,-0.2674,-0.0401,0.2274,1152.8794,0.112771,-491.068745,-491.060547,-491.059603,-491.10276,29.227,-1454.91726704,-1463.103749454,-1471.400673452,-1352.6207498601 -gdb_131613,OCC(O)C1=NNC=C1,4.12663,0.97629,0.86375,4.8427,70.21,-0.2425,0.0083,0.2508,1316.2558,0.137703,-455.157296,-455.148844,-455.1479,-455.191165,31.312,-1646.817049348,-1656.621877473,-1666.104793481,-1531.313977754 -gdb_131614,OCC(O)C1=NNN=C1,4.21548,0.96094,0.86895,2.5201,66.13,-0.2555,-0.0189,0.2367,1298.0974,0.126204,-471.197012,-471.188703,-471.187758,-471.231033,30.049,-1523.135025448,-1532.140407107,-1541.029699601,-1414.1047091891 -gdb_131615,OCC(O)C1=NOC=C1,4.15455,0.97689,0.85646,3.0186,66.57,-0.2602,-0.0244,0.2358,1302.4885,0.124366,-475.005824,-474.997486,-474.996542,-475.039592,30.38,-1564.0379445951,-1573.025756002,-1581.915676005,-1455.209058725 -gdb_131616,OCC(O)C1=NOC=N1,4.18494,1.00574,0.87039,2.457,62.36,-0.2664,-0.0398,0.2266,1264.855,0.112806,-491.069065,-491.060855,-491.059911,-491.102718,29.294,-1455.1180699201,-1463.297022226,-1471.593946224,-1352.5943944821 -gdb_131617,OCC(O)C1=NON=C1,4.19003,0.96636,0.85416,1.1207,62.94,-0.2734,-0.059,0.2145,1289.2079,0.112186,-491.027973,-491.019731,-491.018787,-491.061832,29.503,-1429.332470092,-1437.49134211,-1445.788266108,-1326.9380615081 -gdb_131618,OCC(O)C1=NON=N1,2.74219,1.31909,1.0189,2.3492,58.67,-0.2805,-0.0764,0.2041,1124.5775,0.099211,-507.067246,-507.058773,-507.057829,-507.101334,29.488,-1305.3724597051,-1312.497196891,-1320.201124884,-1209.499124649 -gdb_131619,C#Cc1cn[nH]c1CO,2.34096,1.4664,0.90922,3.6624,76.69,-0.2205,0.0038,0.2243,1204.4426,0.112958,-416.793314,-416.784755,-416.783811,-416.827183,30.95,-1555.433541187,-1563.39474787,-1571.691671868,-1453.5574550371 -gdb_131620,c1c(c([nH]n1)CO)C#N,2.3683,1.46689,0.912,4.8265,70.5,-0.2549,-0.0174,0.2375,1177.059,0.102873,-432.900129,-432.891957,-432.891013,-432.934046,28.595,-1473.856743678,-1481.1716160911,-1488.875544084,-1378.388151927 -gdb_131621,C#Cc1cnoc1CO,2.24664,1.68198,0.98531,2.6673,72.38,-0.2487,-0.0327,0.2161,1116.1248,0.099854,-436.641602,-436.633383,-436.632439,-436.675091,29.801,-1472.503834274,-1479.789841273,-1487.493769266,-1377.126858837 -gdb_131622,c1c(c(on1)CO)C#N,2.2964,1.68546,0.98818,1.9176,66.49,-0.2816,-0.0523,0.2293,1090.2412,0.089554,-452.745186,-452.737309,-452.736365,-452.778537,27.685,-1388.899555186,-1395.51099001,-1402.621921998,-1299.813357474 -gdb_131623,c1c(c([nH]n1)CO)C=O,2.77724,1.24649,0.86672,5.7128,70.84,-0.2464,-0.0397,0.2068,1242.3745,0.113462,-453.971287,-453.962883,-453.961939,-454.005275,29.353,-1530.4373476811,-1538.4951907501,-1546.792114748,-1428.3799114301 -gdb_131624,c1c(c(on1)CO)C=O,1.95177,1.73378,0.93763,2.9097,66.38,-0.2608,-0.0604,0.2004,1153.6628,0.100461,-473.819731,-473.811653,-473.810709,-473.853131,28.42,-1447.6055321721,-1454.979390431,-1462.683318424,-1351.916684762 -gdb_131625,C(c1c(nno1)C=O)O,1.99251,1.74602,0.9454,4.8737,63.75,-0.2636,-0.0666,0.197,1129.7747,0.087107,-489.857836,-489.849546,-489.848601,-489.891361,28.67,-1322.9125912731,-1329.264237371,-1336.3745418501,-1233.679556455 -gdb_131626,c1c(c([nH]n1)CO)CO,2.54832,1.21363,0.86235,4.7579,71.8,-0.2264,0.0253,0.2517,1302.3449,0.136749,-455.146723,-455.137592,-455.136648,-455.181881,32.153,-1640.1823966911,-1649.5611462051,-1659.044062213,-1525.488184198 -gdb_131627,c1c(c(on1)CO)CO,2.44144,1.53645,1.00055,3.7772,67.43,-0.2512,-0.0147,0.2365,1133.5594,0.124928,-475.004562,-474.996377,-474.995433,-475.037727,30.036,-1563.2460282371,-1572.329848521,-1581.219768524,-1454.0387544401 -gdb_131628,C(c1c(nn[nH]1)CO)O,1.98531,1.58164,0.93525,2.9159,66.89,-0.2506,-0.0068,0.2438,1201.7796,0.125461,-471.189904,-471.181242,-471.180298,-471.224051,30.825,-1518.6746914761,-1527.458562458,-1536.348482461,-1409.723441351 -gdb_131629,C(c1c(onn1)CO)O,1.90658,1.63691,0.95574,1.9321,63.91,-0.2696,-0.0479,0.2217,1178.6104,0.111536,-491.044314,-491.035551,-491.034607,-491.079015,30.528,-1439.5865946611,-1447.4185344901,-1455.7154584881,-1337.7205486551 -gdb_131630,C#Cc1c([nH]nn1)CO,2.43266,1.45558,0.91758,5.8541,72.96,-0.2346,-0.008,0.2266,1180.61,0.100702,-432.826968,-432.818566,-432.817622,-432.860982,29.883,-1427.947557729,-1435.118103072,-1442.822031065,-1332.539834351 -gdb_131631,C#Cc1c(onn1)CO,2.24392,1.7309,0.99319,3.0719,69.45,-0.2579,-0.0518,0.2061,1090.8026,0.087034,-452.681602,-452.673382,-452.672438,-452.714984,29.508,-1349.00002293,-1355.396222167,-1362.5071541551,-1259.933277997 -gdb_131632,C(c1c(nno1)C#N)O,2.28189,1.73659,0.99702,3.7151,63.62,-0.2926,-0.0723,0.2202,1065.7356,0.076472,-468.783037,-468.775083,-468.774139,-468.816401,27.626,-1264.047227001,-1269.721163379,-1276.239099362,-1181.346560873 -gdb_131633,C#Cc1c(cn[nH]1)CO,2.21487,1.49326,0.91144,2.8169,78.12,-0.2291,-0.0203,0.2088,1208.0307,0.112928,-416.78867,-416.780117,-416.779173,-416.822799,30.918,-1552.5193893911,-1560.484361128,-1568.781285126,-1450.806455581 -gdb_131634,c1c(c([nH]n1)C#N)CO,2.27709,1.47611,0.90905,1.8953,71.74,-0.2596,-0.0443,0.2153,1184.5303,0.102682,-432.891658,-432.883482,-432.882538,-432.925589,28.736,-1468.541114939,-1475.8534773161,-1483.557405309,-1373.081308314 -gdb_131635,c1c(c([nH]n1)C=O)CO,2.74315,1.24836,0.87162,3.177,71.94,-0.2565,-0.0652,0.1913,1241.8523,0.113541,-453.968419,-453.960088,-453.959143,-454.002472,29.262,-1528.637651869,-1536.741303095,-1545.037599584,-1426.6210037031 -gdb_131636,C(c1c(c(n[nH]1)O)O)O,3.26105,1.20109,0.89313,1.6006,64.7,-0.1989,0.0265,0.2254,1218.4521,0.112443,-491.086291,-491.077217,-491.076272,-491.120253,32.531,-1465.9275399541,-1473.564324484,-1481.860620973,-1363.597764797 -gdb_131637,C(c1c([nH]nc1O)O)O,2.40493,1.57734,0.97731,1.1478,63.35,-0.2108,0.0415,0.2523,1123.9241,0.114006,-491.099144,-491.090876,-491.089932,-491.1319,31,-1473.9929131311,-1482.135469915,-1490.432393913,-1370.90636212 -gdb_131638,C#Cc1c(cno1)CO,2.2404,1.50019,0.92009,4.348,74.64,-0.2455,-0.0455,0.2,1186.7793,0.09972,-436.636988,-436.628652,-436.627708,-436.67084,29.799,-1469.608507748,-1476.821096194,-1484.525024187,-1374.4593180781 -gdb_131639,c1c(c(on1)C#N)CO,2.28959,1.48962,0.91929,4.5988,68.12,-0.2783,-0.0712,0.2071,1162.8945,0.089317,-452.736813,-452.72882,-452.727876,-452.770528,27.761,-1383.645422329,-1390.184066109,-1397.294998097,-1294.7876378931 -gdb_131640,c1c(c(on1)C=O)CO,2.69845,1.27032,0.88019,5.7561,68.12,-0.2715,-0.0831,0.1885,1221.0441,0.099922,-473.810434,-473.802179,-473.801235,-473.844442,28.531,-1441.771580999,-1449.034370165,-1456.738298158,-1346.464259061 -gdb_131641,C#Cc1c(nno1)CO,2.1988,1.5505,0.95075,2.838,70.9,-0.2666,-0.0706,0.1961,1149.6919,0.087653,-452.680487,-452.672351,-452.671407,-452.714068,28.983,-1348.3003503951,-1354.749260388,-1361.8601923761,-1259.3584797531 -gdb_131642,C(c1c(onn1)C#N)O,2.24163,1.76555,0.99682,2.7556,64.11,-0.2968,-0.0919,0.2049,1066.2701,0.076898,-468.777101,-468.769256,-468.768312,-468.810566,27.153,-1260.3223335771,-1266.064668436,-1272.582604419,-1177.6850458581 -gdb_131643,C(c1c(onn1)C=O)O,2.01717,1.7437,0.95575,3.6432,63.24,-0.2805,-0.0992,0.1813,1122.9888,0.087924,-489.853665,-489.845659,-489.844714,-489.88705,27.775,-1320.295251234,-1326.8251098881,-1333.9354143671,-1230.974365156 -gdb_131644,c1c(c2n(n1)CC2)CO,2.96246,1.40444,0.99421,2.769,76.65,-0.2262,0.0324,0.2586,1167.5573,0.13795,-417.981709,-417.97364,-417.972695,-418.015551,29.154,-1673.3104793281,-1683.3562709091,-1692.838559408,-1558.0464886631 -gdb_131645,C1Cn2c1c(nn2)CO,4.02423,1.18827,0.9509,5.552,72.39,-0.248,0.0004,0.2484,1196.5716,0.126085,-434.020697,-434.012875,-434.011931,-434.054574,28.133,-1549.1716288761,-1558.483234927,-1567.37315493,-1440.3069749931 -gdb_131646,OCC1=CC(=N)C=NN1,3.71707,1.12793,0.88832,3.0737,78.54,-0.2066,-0.0303,0.1764,1252.0638,0.126769,-434.068229,-434.060274,-434.05933,-434.101075,29.904,-1578.998386664,-1588.2265340181,-1597.116454021,-1469.486771002 -gdb_131647,OCC1=CC(=N)C=NO1,3.60584,1.1507,0.91167,1.2123,74.5,-0.2443,-0.0607,0.1836,1222.7031,0.11301,-453.912055,-453.904109,-453.903165,-453.945099,29.223,-1493.2687345931,-1501.6139767841,-1509.9109007821,-1390.6189298461 -gdb_131648,OCC1=CC(=N)N=NN1,3.87243,1.131,0.89998,4.692,74.63,-0.2243,-0.0548,0.1695,1223.3673,0.11398,-450.094172,-450.086184,-450.08524,-450.127368,29.33,-1446.6736813071,-1454.991940611,-1463.288864609,-1343.759067762 -gdb_131649,OCC1=CC(=N)N=NO1,3.73628,1.13046,0.90346,1.2383,72.84,-0.251,-0.0888,0.1622,1213.3777,0.098971,-469.949443,-469.940971,-469.940027,-469.983412,29.995,-1368.125869741,-1375.251861945,-1382.955789938,-1272.433884786 -gdb_131650,OCC1=CC(=N)NN=C1,2.94614,1.26566,0.89024,3.5201,77.81,-0.2065,-0.045,0.1616,1239.4081,0.125913,-434.069581,-434.06139,-434.060446,-434.10277,30.31,-1579.8467788321,-1588.9268340621,-1597.816754065,-1470.550398757 -gdb_131651,OCC1=CC(=N)NN=N1,3.7882,1.14421,0.90795,2.0006,73.97,-0.2415,-0.0772,0.1643,1219.5008,0.11405,-450.097972,-450.09013,-450.089186,-450.130848,29.088,-1449.0582155071,-1457.468091125,-1465.765015123,-1345.9427990821 -gdb_131652,OCC1=CC(=N)ON=C1,3.02972,1.25204,0.89084,5.0791,73.96,-0.2347,-0.0671,0.1676,1223.6366,0.112203,-453.918059,-453.909895,-453.908951,-453.951325,29.658,-1497.0362986291,-1505.244743858,-1513.541667856,-1394.5258008801 -gdb_131653,OCC1=CC(=N)ON=N1,3.05829,1.25699,0.89914,2.3914,69.95,-0.2599,-0.0958,0.1641,1200.8228,0.099554,-469.952745,-469.944648,-469.943704,-469.985872,29.349,-1370.197904459,-1377.559212538,-1385.263140531,-1273.977556926 -gdb_131654,C#Cc1cc([nH]n1)CO,6.84482,0.85273,0.76607,4.3875,78.49,-0.2264,0.0003,0.2267,1408.7998,0.112921,-416.790129,-416.781651,-416.780707,-416.823687,30.866,-1553.434925022,-1561.446959934,-1569.743883932,-1451.363683573 -gdb_131655,c1c([nH]nc1C#N)CO,4.47505,0.93331,0.78284,7.9688,72.07,-0.2617,-0.0265,0.2352,1355.2127,0.102543,-432.891935,-432.883772,-432.882828,-432.925872,28.735,-1468.714934932,-1476.035454926,-1483.739382919,-1373.2588933611 -gdb_131656,C#Cc1cc(on1)CO,4.57182,0.93174,0.78313,2.2498,73.79,-0.2596,-0.0377,0.2218,1366.5381,0.09976,-436.638922,-436.630672,-436.629728,-436.672372,29.835,-1470.822110154,-1478.088664374,-1485.792592367,-1375.4206618661 -gdb_131657,c1c(onc1C#N)CO,4.59457,0.93231,0.78352,4.7657,67.69,-0.2865,-0.063,0.2235,1337.7872,0.089402,-452.740427,-452.732544,-452.7316,-452.773658,27.765,-1385.9132398551,-1392.5209096251,-1399.6318416131,-1296.751741063 -gdb_131658,c1c(=O)cnoc1CO,3.64474,1.14574,0.90918,2.3847,68.21,-0.2536,-0.0727,0.1809,1202.4527,0.100538,-473.806992,-473.799152,-473.798208,-473.840043,28.406,-1439.6116950211,-1447.134900422,-1454.838828415,-1343.70384697 -gdb_131659,OCC1=CC(=O)N=NO1,1.72911,0.96018,0.62814,3.357,62.35,-0.2658,-0.0644,0.2014,1622.4534,0.08206,-489.943463,-489.932043,-489.931098,-489.986668,33.814,-1376.6443044161,-1381.031847344,-1388.1421518231,-1293.4855567181 -gdb_131660,c1c(cn[nH]c1=O)CO,2.99289,1.25956,0.89141,4.9295,71.63,-0.2347,-0.0546,0.1802,1217.2162,0.114043,-453.976856,-453.968913,-453.967969,-454.009871,29.013,-1533.9319453021,-1542.2790700201,-1550.575994018,-1431.2639427941 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-gdb_131665,c1c(onc1C=O)CO,5.22705,0.87138,0.75537,4.3679,66.88,-0.269,-0.0754,0.1936,1397.9516,0.099839,-473.811871,-473.803617,-473.802673,-473.845727,28.626,-1442.6733114321,-1449.9367281071,-1457.6406561,-1347.2706081261 -gdb_131666,c1c([nH]nc1CO)CO,5.14066,0.8415,0.74155,2.468,72.4,-0.2282,0.0263,0.2545,1484.0273,0.136616,-455.150289,-455.141129,-455.140185,-455.185331,32.306,-1642.4200937851,-1651.780645538,-1661.263561546,-1527.6530902481 -gdb_131667,c1c(noc1CO)CO,3.47222,0.94347,0.7744,1.5579,68.04,-0.2592,-0.0155,0.2437,1421.1479,0.123805,-475.004104,-474.995253,-474.994309,-475.038958,31.16,-1562.9586291151,-1571.6245284051,-1580.514448408,-1454.8112180191 -gdb_131668,c1cnn(c1CO)C=O,2.73961,1.33622,0.90323,5.0557,71.15,-0.2559,-0.0491,0.2068,1200.3701,0.112982,-453.966519,-453.958271,-453.957327,-453.999975,29.083,-1527.4453847691,-1535.6011192421,-1543.8980432401,-1425.05411373 -gdb_131669,OCC1=CC=NNC1=N,2.71377,1.46523,0.95709,0.4381,76.88,-0.2095,-0.0461,0.1634,1160.118,0.126314,-434.074238,-434.066197,-434.065253,-434.106987,30.099,-1582.769088245,-1591.943269825,-1600.833189828,-1473.1966042101 -gdb_131670,c1cn[nH]c(=O)c1CO,2.73712,1.46621,0.96041,2.1359,71.33,-0.2354,-0.0554,0.18,1140.4399,0.114391,-453.981126,-453.973282,-453.972338,-454.013833,28.811,-1536.6114087321,-1545.020656841,-1553.317580839,-1433.7501334521 -gdb_131671,OCC1=CC=NOC1=N,2.77538,1.45175,0.95879,2.9634,72.93,-0.2381,-0.0686,0.1695,1144.4706,0.112548,-453.922261,-453.914204,-453.91326,-453.955204,29.505,-1499.673091447,-1507.9486801391,-1516.245604137,-1396.9599082911 -gdb_131672,c1cnoc(=O)c1CO,2.7968,1.45732,0.96378,4.7457,67.48,-0.2652,-0.0804,0.1848,1124.0945,0.100391,-473.822877,-473.814995,-473.814051,-473.855703,28.468,-1449.5796754861,-1457.0765255091,-1464.7804535021,-1353.53063791 -gdb_131673,c1c(cn(n1)C=O)CO,4.84346,0.91006,0.77691,3.5327,71.85,-0.2607,-0.0513,0.2094,1377.5301,0.113309,-453.969365,-453.961247,-453.960303,-454.002876,28.856,-1529.231275383,-1537.4685860261,-1545.7655100241,-1426.8745173391 -gdb_131674,c1c(nnn1C=O)CO,5.17302,0.92651,0.78965,5.3763,67.71,-0.2673,-0.0673,0.2,1343.0572,0.100402,-470.002438,-469.994191,-469.993247,-470.036254,28.432,-1401.380709196,-1408.647890925,-1416.351818918,-1305.592715364 -gdb_131675,c1c(nnc(n1)O)CO,5.09354,1.04246,0.87005,3.5486,67.16,-0.2357,-0.0697,0.166,1235.2826,0.101517,-470.014761,-470.006897,-470.005953,-470.048192,28.266,-1409.1135026031,-1416.621020279,-1424.324948272,-1313.083917806 -gdb_131676,c1c(n(nn1)C=O)CO,2.77532,1.33338,0.90577,6.5626,66.74,-0.2716,-0.071,0.2006,1182.3527,0.100421,-469.997745,-469.989504,-469.98856,-470.031339,28.422,-1398.435809459,-1405.706756242,-1413.410684235,-1302.5085086291 -gdb_131677,OCC1=CN=NNC1=N,2.69167,1.49429,0.96658,2.249,72.91,-0.2339,-0.0652,0.1687,1134.7674,0.113824,-450.098029,-450.090046,-450.089102,-450.130833,29.341,-1449.09398352,-1457.415380369,-1465.712304367,-1345.933386447 -gdb_131678,c1c(c(=O)[nH]nn1)CO,2.71537,1.49412,0.96956,2.2175,67.45,-0.2574,-0.0748,0.1827,1115.6056,0.101805,-470.003387,-469.995578,-469.994634,-470.036178,28.12,-1401.976215237,-1409.518245908,-1417.222173901,-1305.54502468 -gdb_131679,OCC1=CN=NOC1=N,2.71486,1.489,0.96733,3.2353,69.61,-0.2601,-0.0918,0.1683,1119.6835,0.099493,-469.954156,-469.945928,-469.944984,-469.987322,29.523,-1371.083319658,-1378.362424058,-1386.066352051,-1274.887444976 -gdb_131680,c1c(c(=O)onn1)CO,2.74058,1.49336,0.97243,4.5881,64.08,-0.278,-0.1031,0.1749,1099.3157,0.087317,-489.853049,-489.845006,-489.844062,-489.886066,28.458,-1319.90870569,-1326.415346511,-1333.526278499,-1230.3568963001 -gdb_131681,C#Cc1c(c[nH]n1)CO,2.25088,1.5026,0.90615,2.3719,76.29,-0.2284,-0.0042,0.2243,1205.564,0.112761,-416.787955,-416.779369,-416.778425,-416.82216,31.048,-1552.070720456,-1560.014984396,-1568.3119083941,-1450.40547733 -gdb_131682,c1c(c(n[nH]1)C#N)CO,2.28183,1.49668,0.90895,5.4614,70.25,-0.26,-0.028,0.232,1180.0111,0.102658,-432.893315,-432.885149,-432.884204,-432.927187,28.755,-1469.580897352,-1476.8995348191,-1484.602835303,-1374.0840676961 -gdb_131683,c1c(c(n[nH]1)C=O)CO,2.69513,1.25674,0.86169,5.0944,70.52,-0.2465,-0.0473,0.1992,1247.8102,0.113186,-453.962552,-453.954139,-453.953194,-453.996502,29.522,-1524.956056566,-1533.008252054,-1541.3045485431,-1422.874774973 -gdb_131684,c1c(c(n[nH]1)CO)CO,1.98974,1.54419,0.91399,1.852,70.7,-0.2316,0.0236,0.2551,1235.5458,0.136845,-455.150649,-455.141537,-455.140593,-455.185686,32.327,-1642.645997025,-1652.0366692101,-1661.5195852181,-1527.875855943 -gdb_131685,OCC1=CNN=CC1=N,2.64825,1.48052,0.95521,2.4899,77.39,-0.2029,-0.0268,0.1761,1161.6079,0.126495,-434.068243,-434.060122,-434.059178,-434.101127,30.228,-1579.00717179,-1588.13115265,-1597.021072653,-1469.5194014701 -gdb_131686,OCC1=CNN=NC1=N,2.75986,1.47518,0.96706,4.1965,73.5,-0.2202,-0.0504,0.1698,1134.2209,0.113753,-450.094596,-450.086483,-450.085539,-450.127672,29.65,-1446.939745123,-1455.179565802,-1463.4764898,-1343.949830498 -gdb_131687,C#Cc1c(con1)CO,2.26281,1.4945,0.90512,4.1963,71.81,-0.26,-0.035,0.225,1192.4943,0.099648,-436.63524,-436.626865,-436.625921,-436.669036,29.917,-1468.5116220161,-1475.6997376111,-1483.403665604,-1373.3272918421 -gdb_131688,c1c(c(no1)C#N)CO,2.29472,1.48861,0.908,4.8879,66.09,-0.281,-0.0609,0.22,1167.24,0.089298,-452.736904,-452.728891,-452.727947,-452.770472,27.847,-1383.702525648,-1390.228619248,-1397.339551236,-1294.752497389 -gdb_131689,c1c(c(no1)C=O)CO,2.7085,1.25208,0.86085,5.7013,65.75,-0.2687,-0.075,0.1937,1235.5441,0.099714,-473.806537,-473.798184,-473.79724,-473.840536,28.716,-1439.326178426,-1446.52747171,-1454.231399703,-1344.013208907 -gdb_131690,c1c(c(no1)CO)CO,1.99106,1.54702,0.91422,2.8284,66.69,-0.2523,-0.0087,0.2436,1220.4245,0.123818,-475.000733,-474.991859,-474.990914,-475.035357,31.192,-1560.8432962761,-1569.494762859,-1578.384055353,-1452.55155811 -gdb_131691,OCC1=CON=CC1=N,2.63669,1.48593,0.95596,1.5958,72.69,-0.2356,-0.054,0.1817,1146.9997,0.112965,-453.91167,-453.903662,-453.902718,-453.944614,29.308,-1493.0271436281,-1501.3334802611,-1509.6304042591,-1390.3145879811 -gdb_131692,c1c(=O)c(con1)CO,2.65443,1.4851,0.95795,2.6591,67.11,-0.2519,-0.0665,0.1853,1128.5836,0.100528,-473.80689,-473.798974,-473.798029,-473.839864,28.46,-1439.5476891031,-1447.02320382,-1454.726504304,-1343.591522859 -gdb_131693,OCC1=CON=NC1=N,2.70948,1.48376,0.96446,2.6195,69.99,-0.2451,-0.0794,0.1657,1122.7956,0.099452,-469.947551,-469.939286,-469.938342,-469.98091,29.639,-1366.938622713,-1374.19450928,-1381.898437273,-1270.8638572681 -gdb_131694,OCC1=CON=NC1=O,3.10309,0.71648,0.60508,4.5123,62.67,-0.2589,-0.0559,0.2031,1703.4918,0.082106,-489.928817,-489.917062,-489.916117,-489.972703,33.961,-1367.453807602,-1371.631135015,-1378.741439494,-1284.7223935331 -gdb_131695,OCC1=NC(=N)C=NO1,2.9292,1.39139,0.94886,2.7616,69.3,-0.2766,-0.0774,0.1993,1147.794,0.100834,-469.973956,-469.966105,-469.965161,-470.007125,28.225,-1383.507997858,-1391.0236731511,-1398.7276011441,-1287.314005703 -gdb_131696,OCC1=NC(=N)N=NO1,2.23853,0.85626,0.65815,2.1813,62.65,-0.2615,-0.0552,0.2064,1592.484,0.081928,-486.117539,-486.105753,-486.104809,-486.159998,34.988,-1325.003451261,-1329.160698386,-1336.271630374,-1241.016391683 -gdb_131697,OCC1=NC(=N)NN=C1,2.97312,1.32771,0.9231,4.4865,74.08,-0.2247,-0.0673,0.1575,1191.645,0.113462,-450.111749,-450.10359,-450.102646,-450.145217,29.519,-1457.703407,-1465.914362265,-1474.211286263,-1354.959475903 -gdb_131698,OCC1=NC(=N)NN=N1,2.97529,1.39548,0.95552,3.6599,70.01,-0.2656,-0.0993,0.1663,1139.4135,0.101647,-466.151378,-466.143616,-466.142672,-466.184201,28.276,-1333.966789817,-1341.537685902,-1349.241613895,-1237.195489382 -gdb_131699,OCC1=NC(=N)ON=C1,2.98651,1.3583,0.93908,3.2162,70.05,-0.2676,-0.103,0.1646,1155.4043,0.100268,-469.96973,-469.961884,-469.96094,-470.002943,28.405,-1380.856144824,-1388.374957662,-1396.078885655,-1284.689763065 -gdb_131700,OCC1=NC(=N)ON=N1,3.0301,1.37384,0.95079,1.4205,66.76,-0.2871,-0.1244,0.1627,1130.4202,0.087241,-486.00389,-485.995851,-485.994907,-486.037785,28.356,-1253.68768092,-1260.196204268,-1267.307136256,-1164.326634266 -gdb_131701,C#Cc1nc([nH]n1)CO,6.86316,0.89013,0.79184,4.0002,73.35,-0.2393,-0.0104,0.2289,1353.5661,0.101101,-432.85272,-432.844261,-432.843317,-432.887199,29.786,-1444.107169497,-1451.2419468271,-1458.94587482,-1348.9912378041 -gdb_131702,C#Cc1nc(on1)CO,4.22584,1.01853,0.82669,1.0003,68.91,-0.2764,-0.0541,0.2222,1288.9155,0.087967,-452.702608,-452.694439,-452.693495,-452.736085,28.772,-1362.181476984,-1368.60967918,-1375.720611168,-1273.174345406 -gdb_131703,C(c1nc(no1)C#N)O,4.29334,1.00968,0.82467,3.7138,62.98,-0.3067,-0.0804,0.2264,1266.6668,0.077547,-468.800801,-468.793001,-468.792057,-468.834073,26.762,-1275.194296877,-1280.964869641,-1287.482805624,-1192.435899921 -gdb_131704,c1c(=O)nc(on1)CO,2.95355,1.38657,0.94915,2.3642,63.35,-0.2764,-0.0901,0.1863,1128.1966,0.08831,-489.871191,-489.863399,-489.862455,-489.904471,27.453,-1331.2929739681,-1337.957119548,-1345.068051536,-1241.906199445 -gdb_131705,OCC1=NC(=O)N=NO1,2.31748,0.84974,0.6475,1.5197,57.25,-0.2752,-0.0531,0.2221,1584.1758,0.07136,-506.027211,-506.015816,-506.014872,-506.070159,32.747,-1280.5927568041,-1284.106807204,-1290.6247431871,-1203.65011326 -gdb_131706,c1c(nc(=O)[nH]n1)CO,2.95406,1.37179,0.94224,4.0681,68.03,-0.2679,-0.0909,0.177,1147.1043,0.10228,-470.031737,-470.024181,-470.023237,-470.064308,27.644,-1419.7660953871,-1427.466885835,-1435.170813828,-1323.19685285 -gdb_131707,C(c1nc(=O)[nH]nn1)O,3.02616,1.38922,0.95774,2.4807,64.22,-0.2759,-0.11,0.1659,1117.8524,0.089652,-486.05879,-486.051224,-486.05028,-486.091452,27.089,-1288.13792502,-1294.943260125,-1302.054192113,-1198.003159769 -gdb_131708,c1c(nc(=O)on1)CO,3.07303,1.31531,0.92638,7.0376,64.18,-0.2723,-0.1018,0.1704,1154.6406,0.087664,-489.862656,-489.854708,-489.853763,-489.896134,27.845,-1325.9371846531,-1332.5034388291,-1339.6137433081,-1236.674656912 -gdb_131709,C(c1nc(=O)onn1)O,3.12942,1.336,0.94173,5.4089,60.76,-0.2819,-0.1235,0.1584,1125.326,0.074889,-505.897725,-505.889733,-505.888789,-505.931422,27.559,-1199.33912643,-1204.988589957,-1211.50652594,-1116.591397127 -gdb_131710,C(c1nc(no1)C=O)O,6.57742,0.86081,0.78239,3.3961,61.96,-0.2795,-0.0885,0.191,1355.8007,0.088224,-489.875288,-489.867126,-489.866182,-489.909492,27.58,-1333.8638783411,-1340.295845591,-1347.406777579,-1245.0569221341 -gdb_131711,C(c1nc(on1)CO)O,3.18846,1.06681,0.82914,1.0464,63.24,-0.2864,-0.0337,0.2526,1321.6088,0.112076,-491.071155,-491.062409,-491.061465,-491.105778,30.132,-1456.42956373,-1464.272171212,-1472.56909521,-1354.514572022 -gdb_131712,c1c(nnc(n1)CO)O,5.09536,1.04805,0.87814,2.8875,67.67,-0.2521,-0.0827,0.1694,1226.4617,0.101542,-470.015474,-470.007787,-470.006843,-470.048426,28.114,-1409.56091652,-1417.179503289,-1424.883431282,-1313.230754912 -gdb_131713,c1nc(n(n1)C=O)CO,2.08138,1.81304,1.00963,3.35,65.57,-0.282,-0.0649,0.2171,1094.7334,0.102069,-470.031886,-470.024019,-470.023075,-470.064904,27.683,-1419.859594228,-1427.365229377,-1435.06915737,-1323.570848214 -gdb_131714,OCC1=NC=NNC1=N,2.72404,1.53357,0.9871,3.3691,73.14,-0.2366,-0.0753,0.1613,1115.9705,0.114366,-450.125934,-450.118144,-450.1172,-450.15851,28.998,-1466.604622165,-1475.047128251,-1483.344052249,-1363.30095304 -gdb_131715,c1nc(c(=O)[nH]n1)CO,2.78524,1.50356,0.98233,0.3553,67.74,-0.2478,-0.0749,0.173,1107.3223,0.102134,-470.022893,-470.015131,-470.014187,-470.055631,28.046,-1414.216405791,-1421.787929385,-1429.491857378,-1317.751957257 -gdb_131716,OCC1=NC=NOC1=N,2.79056,1.5142,0.9875,1.101,68.95,-0.2703,-0.0991,0.1713,1101.8255,0.100542,-469.972455,-469.964593,-469.963649,-470.005378,28.448,-1382.566106849,-1390.074879543,-1397.778807536,-1286.21774748 -gdb_131717,c1nc(c(=O)on1)CO,2.80738,1.51777,0.99113,2.3348,63.95,-0.2815,-0.1133,0.1682,1083.0858,0.088308,-489.86991,-489.862194,-489.86125,-489.902685,27.498,-1330.489134939,-1337.200971203,-1344.311903191,-1240.7854683711 -gdb_131718,c1cn(nc1CO)C=O,4.80866,0.93983,0.79898,3.653,72.47,-0.2622,-0.0462,0.2161,1350.1006,0.112877,-453.971226,-453.962995,-453.962051,-454.005007,29.116,-1530.399069632,-1538.565471758,-1546.862395756,-1428.211739018 -gdb_131719,c1nc(nn1C=O)CO,5.08508,0.94376,0.81648,3.677,67.12,-0.2773,-0.0693,0.208,1314.6991,0.101711,-470.032376,-470.024432,-470.023488,-470.065806,27.738,-1420.167073638,-1427.624390594,-1435.328318587,-1324.136861332 -gdb_131720,c1c(nn(n1)C=O)CO,6.6117,0.87865,0.78387,4.9122,68.63,-0.2764,-0.0645,0.2119,1356.3752,0.101225,-470.012086,-470.003953,-470.003008,-470.046095,27.979,-1407.434916028,-1414.773633783,-1422.476934267,-1311.768031433 -gdb_131721,C(c1nnn(n1)C=O)O,6.55236,0.89054,0.80873,2.5089,63.63,-0.2942,-0.0941,0.2001,1317.8311,0.089079,-486.047762,-486.039814,-486.038869,-486.081453,27.075,-1281.217755768,-1287.783382435,-1294.893686914,-1191.728697278 -gdb_131722,c1c2n(nc1CO)CC2,5.41174,1.01352,0.88547,1.8208,77.61,-0.2278,0.0319,0.2597,1294.3232,0.137725,-417.984011,-417.975919,-417.974974,-418.017578,29.344,-1674.755005046,-1684.78636392,-1694.268652419,-1559.318449406 -gdb_131723,C1Cn2c1nc(n2)CO,5.36375,1.06612,0.92076,5.003,72.18,-0.2504,0.0129,0.2632,1235.8997,0.126474,-434.047436,-434.039627,-434.038683,-434.080786,28.029,-1565.950592027,-1575.270355695,-1584.160275698,-1456.7552409011 -gdb_131724,C(c1[nH]c(nn1)CO)O,3.07778,1.1015,0.83422,4.8155,67.73,-0.238,0.0231,0.2611,1327.063,0.124682,-471.209016,-471.200019,-471.199075,-471.243873,31.323,-1530.6676434841,-1539.241298951,-1548.131218954,-1422.161924749 -gdb_131725,C(c1nnc(o1)CO)O,4.0407,0.92745,0.82783,0.4705,64.23,-0.2795,-0.027,0.2524,1363.1273,0.112455,-491.078668,-491.069963,-491.069019,-491.113738,29.917,-1461.144038847,-1469.012374198,-1477.309298196,-1359.509543662 -gdb_131726,C#Cc1cc(n[nH]1)CO,4.6045,0.92686,0.78434,0.8493,79.67,-0.2303,-0.0181,0.2121,1383.0458,0.112793,-416.790798,-416.782258,-416.781314,-416.824656,31.019,-1553.854728543,-1561.8278578971,-1570.124781895,-1451.9717397941 -gdb_131727,c1c(n[nH]c1C#N)CO,4.54037,0.93707,0.78599,3.7962,73,-0.2615,-0.0426,0.2189,1349.4375,0.102527,-432.893817,-432.885643,-432.884698,-432.927588,28.845,-1469.89590687,-1477.2095242651,-1484.912824749,-1374.3356988051 -gdb_131728,OCC1=NNC(=N)C=C1,4.78625,1.01929,0.84475,3.3086,78.72,-0.2063,-0.0482,0.1581,1303.1442,0.125617,-434.066044,-434.0578,-434.056856,-434.099475,30.422,-1577.627279499,-1586.674076752,-1595.563996755,-1468.4827566021 -gdb_131729,OCC1=NNC(=N)C=N1,4.81391,1.05224,0.89098,1.5382,74.34,-0.2292,-0.0828,0.1464,1242.7188,0.114544,-450.12155,-450.113686,-450.112742,-450.154511,29.067,-1463.853622709,-1472.249693129,-1480.546617127,-1360.791544549 -gdb_131730,OCC1=NNC(=N)N=C1,4.96988,1.03895,0.86393,4.3617,74.6,-0.2189,-0.0733,0.1456,1263.917,0.11387,-450.117009,-450.108815,-450.107871,-450.151188,29.317,-1461.00410434,-1469.19309679,-1477.490020788,-1358.706332142 -gdb_131731,c1cc(=O)[nH]nc1CO,4.80938,1.02083,0.84653,4.7646,72.46,-0.2331,-0.0586,0.1745,1277.3215,0.113715,-453.972705,-453.964693,-453.963749,-454.006081,29.119,-1531.327155443,-1539.63098204,-1547.927906038,-1428.8856836841 -gdb_131732,c1c(=O)[nH]nc(n1)CO,4.9864,1.04368,0.86768,3.0326,68.55,-0.2479,-0.0808,0.1671,1237.5481,0.101812,-470.019532,-470.011675,-470.010731,-470.052501,28.28,-1412.107348042,-1419.6192582811,-1427.3231862741,-1315.787854087 -gdb_131733,c1c(n[nH]c(=O)n1)CO,5.01913,1.03539,0.86294,5.4762,68.32,-0.2516,-0.0823,0.1693,1241.9396,0.101744,-470.019175,-470.011229,-470.010284,-470.052913,28.156,-1411.883327329,-1419.3393892671,-1427.0426897511,-1316.046387795 -gdb_131734,c1c(n[nH]c1C=O)CO,5.19254,0.88813,0.76731,2.7858,72.79,-0.255,-0.0629,0.1921,1394.3408,0.113373,-453.972035,-453.96367,-453.962726,-454.006096,29.382,-1530.906724413,-1538.989040333,-1547.285964331,-1428.895096319 -gdb_131735,C(c1c(c([nH]n1)O)O)O,3.04495,1.32813,0.95572,1.3145,63.87,-0.1965,0.0258,0.2223,1152.8938,0.113379,-491.086026,-491.077494,-491.07655,-491.119048,31.686,-1465.761250069,-1473.738144477,-1482.035068475,-1362.841616452 -gdb_131736,C#Cc1c[nH]nc1CO,2.31084,1.47679,0.90713,3.7911,76.13,-0.231,-0.0068,0.2243,1204.2414,0.112746,-416.793576,-416.784968,-416.784023,-416.827465,31.169,-1555.597948545,-1563.528407287,-1571.824703776,-1453.734412575 -gdb_131737,c1c(c(n[nH]1)CO)C#N,2.0091,1.76649,0.99341,5.87,70.29,-0.2644,-0.024,0.2404,1117.6982,0.103046,-432.897654,-432.889617,-432.888673,-432.931571,28.584,-1472.303658903,-1479.703245031,-1487.407173024,-1376.835067152 -gdb_131738,c1c(c(n[nH]1)CO)C=O,1.9606,1.69566,0.94507,3.6947,69.76,-0.2451,-0.0432,0.2019,1167.8656,0.113943,-453.972004,-453.963823,-453.962879,-454.005377,29.264,-1530.887271634,-1539.08504921,-1547.381973208,-1428.443917348 -gdb_131739,OCC1=NNC=CC1=N,2.64347,1.5219,0.97158,3.0643,77.68,-0.205,-0.0192,0.1858,1151.4513,0.126125,-434.064512,-434.056395,-434.055451,-434.097369,30.418,-1576.665935711,-1585.7924266071,-1594.68234661,-1467.161222648 -gdb_131740,C#Cc1c(n[nH]n1)CO,2.35666,1.47954,0.91952,1.3654,72.02,-0.2493,-0.0307,0.2186,1178.9022,0.101425,-432.831372,-432.823078,-432.822133,-432.865152,29.675,-1430.711107365,-1437.94942368,-1445.652724164,-1335.156546881 -gdb_131741,C(c1c(n[nH]n1)C#N)O,2.0398,1.80698,1.00772,5.1999,66.19,-0.2828,-0.0507,0.2321,1088.292,0.091294,-448.933062,-448.925205,-448.924261,-448.966893,27.404,-1345.918326231,-1352.541683726,-1359.652615714,-1256.7731426731 -gdb_131742,C(c1c(n[nH]n1)C=O)O,2.00508,1.71138,0.95693,3.8931,65.65,-0.2552,-0.0619,0.1933,1140.993,0.102102,-470.006312,-469.99826,-469.997315,-470.039768,28.148,-1403.811679062,-1411.201225046,-1418.90452553,-1307.79778199 -gdb_131743,C(c1c(n[nH]n1)CO)O,2.27419,1.6156,1.02084,2.6104,66.44,-0.262,-0.0116,0.2505,1121.402,0.126644,-471.198694,-471.190492,-471.189547,-471.231736,30.051,-1524.190495586,-1533.263020708,-1542.152313202,-1414.545848016 -gdb_131744,C#Cc1cc(no1)CO,4.7589,0.93054,0.79249,2.7122,76.1,-0.2476,-0.0433,0.2043,1359.5477,0.099612,-436.639114,-436.63078,-436.629836,-436.672749,29.91,-1470.942591882,-1478.1564353461,-1485.860363339,-1375.657232759 -gdb_131745,c1c(noc1C#N)CO,4.69519,0.93884,0.79429,5.3348,69.31,-0.2836,-0.0696,0.214,1327.5836,0.089196,-452.738893,-452.730898,-452.729954,-452.772429,27.872,-1384.9506410491,-1391.488029811,-1398.598961799,-1295.980532502 -gdb_131746,OCC1=NOC(=N)C=C1,4.64741,1.05597,0.86507,2.5558,74.44,-0.2481,-0.081,0.167,1259.5754,0.112155,-453.921752,-453.913596,-453.912651,-453.95502,29.658,-1499.3536893661,-1507.567154667,-1515.863451156,-1396.8444466351 -gdb_131747,OCC1=NOC(=N)C=N1,4.81513,1.07623,0.88456,1.0306,70.22,-0.2675,-0.1018,0.1657,1222.7116,0.100188,-469.968497,-469.960352,-469.959408,-470.002078,28.822,-1380.0824262271,-1387.413613874,-1395.117541867,-1284.14696778 -gdb_131748,OCC1=NOC(=N)N=C1,4.95425,1.04823,0.86986,5.3495,70.44,-0.254,-0.0941,0.1599,1242.9729,0.099835,-469.957579,-469.949401,-469.948456,-469.991847,28.862,-1373.2312829651,-1380.541762815,-1388.2450632991,-1277.726923201 -gdb_131749,C#Cc1nc(no1)CO,4.4591,0.99641,0.83507,2.7386,70.46,-0.2803,-0.0683,0.212,1287.9016,0.088396,-452.702393,-452.694382,-452.693438,-452.735676,28.495,-1362.046562549,-1368.573911167,-1375.684843155,-1272.9176942251 -gdb_131750,C(c1nc(on1)C#N)O,4.49423,0.99095,0.83432,2.2114,64.25,-0.3024,-0.0964,0.206,1264.5236,0.077781,-468.797629,-468.789927,-468.788982,-468.830762,26.642,-1273.203838329,-1279.035906975,-1285.553215449,-1190.358217622 -gdb_131751,c1cc(=O)onc1CO,4.80074,1.03415,0.8554,6.7979,68.52,-0.2646,-0.0828,0.1817,1253.9004,0.099774,-473.814133,-473.806107,-473.805163,-473.847347,28.795,-1444.0927367901,-1451.499225517,-1459.20315351,-1348.287172706 -gdb_131752,c1c(=O)onc(n1)CO,4.86484,1.07172,0.88344,2.3049,64.3,-0.2783,-0.1175,0.1608,1202.8614,0.088065,-489.865354,-489.857456,-489.856512,-489.898456,27.834,-1327.6302039351,-1334.227833561,-1341.3387655491,-1238.13173281 -gdb_131753,c1c(noc(=O)n1)CO,5.01381,1.0469,0.87076,6.9887,64.35,-0.2737,-0.1071,0.1666,1220.5414,0.087729,-489.859244,-489.851262,-489.850317,-489.89298,27.852,-1323.796123945,-1330.341042815,-1337.451347294,-1234.695493526 -gdb_131754,c1c(noc1C=O)CO,5.25037,0.88905,0.77227,5.2327,68.75,-0.2714,-0.0809,0.1905,1377.6388,0.099832,-473.814148,-473.805875,-473.804931,-473.848084,28.622,-1444.102149425,-1451.353643429,-1459.057571422,-1348.749646839 -gdb_131755,C(c1nc(on1)C=O)O,5.00015,0.93638,0.80961,2.5161,63.15,-0.2947,-0.1063,0.1883,1313.1493,0.088497,-489.876505,-489.868495,-489.86755,-489.910118,27.413,-1334.6275567941,-1341.154905412,-1348.265209891,-1245.449742768 -gdb_131756,C#Cc1conc1CO,2.28975,1.47841,0.90459,2.9493,71.86,-0.252,-0.0339,0.2181,1193.1074,0.099676,-436.641155,-436.632818,-436.631874,-436.674657,30.013,-1472.2233377511,-1479.435298688,-1487.139226681,-1376.8545199311 -gdb_131757,c1c(c(no1)CO)C#N,2.04347,1.75262,0.99386,2.691,66.15,-0.2865,-0.0531,0.2334,1101.0067,0.089765,-452.743378,-452.735528,-452.734584,-452.776771,27.652,-1387.7650189141,-1394.393396481,-1401.504328469,-1298.70517658 -gdb_131758,c1c(c(no1)CO)C=O,1.96197,1.69194,0.94447,1.5063,65.33,-0.2621,-0.0639,0.1982,1154.3626,0.100519,-473.818226,-473.810127,-473.809183,-473.851657,28.445,-1446.661131127,-1454.021811697,-1461.72573969,-1350.991736496 -gdb_131759,OCC1=NOC=CC1=N,2.60663,1.54929,0.97754,4.3447,72.66,-0.2496,-0.0576,0.192,1128.6567,0.112547,-453.915354,-453.907155,-453.906211,-453.950182,29.447,-1495.338886784,-1503.525369198,-1511.822293196,-1393.808558093 -gdb_131760,c1conc(c1=O)CO,2.66006,1.52797,0.97633,0.8941,67.48,-0.2503,-0.0627,0.1876,1116.1091,0.100189,-473.804273,-473.796371,-473.795427,-473.837147,28.638,-1437.9054980501,-1445.389797893,-1453.093725886,-1341.886580906 -gdb_131761,OCC1=NOC=NC1=N,2.72703,1.53873,0.99036,2.5705,67.82,-0.2742,-0.0677,0.2064,1100.8028,0.101079,-469.976171,-469.968243,-469.967299,-470.009226,28.393,-1384.8979302931,-1392.365287393,-1400.069215386,-1288.632402112 -gdb_131762,c1nc(=O)c(no1)CO,2.77359,1.53123,0.9926,1.382,62.72,-0.2641,-0.0753,0.1888,1085.2381,0.088421,-489.863346,-489.855533,-489.854589,-489.896359,27.619,-1326.370165863,-1333.021133754,-1340.132065742,-1236.815846437 -gdb_131763,C#Cc1c(non1)CO,1.96661,1.81562,1.00136,2.4686,67.99,-0.2778,-0.064,0.2138,1104.353,0.087898,-452.661217,-452.653131,-452.652187,-452.694804,28.805,-1336.2082519651,-1342.688537408,-1349.799469396,-1247.270146377 -gdb_131764,C(c1c(non1)C#N)O,2.05855,1.79676,1.00948,3.2584,62.42,-0.3116,-0.0896,0.222,1073.1217,0.077397,-468.759853,-468.752125,-468.751181,-468.793145,26.834,-1249.499058345,-1255.314811757,-1261.83274774,-1166.753211569 -gdb_131765,C(c1c(non1)C=O)O,2.49354,1.64547,1.03023,1.6865,61.64,-0.2896,-0.1042,0.1853,1057.1796,0.088911,-489.843814,-489.836279,-489.835335,-489.876273,26.921,-1314.113660075,-1320.939075468,-1328.050007456,-1224.211700663 -gdb_131766,C(c1c(non1)CO)O,2.27263,1.61154,1.0179,2.9363,62.86,-0.2812,-0.0505,0.2308,1109.384,0.112877,-491.031359,-491.02328,-491.022336,-491.064334,29.373,-1431.457215566,-1439.718371551,-1448.015295549,-1328.508089026 -gdb_131767,OCC1=NON=CC1=N,2.70978,1.50359,0.97281,3.2893,69.78,-0.2642,-0.0764,0.1878,1119.5615,0.099853,-469.91896,-469.910966,-469.910022,-469.951977,28.953,-1348.997512894,-1356.4234544,-1364.127382393,-1252.708139371 -gdb_131768,c1c(=O)c(non1)CO,2.69318,1.51658,0.97715,1.083,64.24,-0.2708,-0.1034,0.1674,1097.0143,0.087567,-489.814897,-489.807029,-489.806084,-489.847825,28.029,-1295.967982322,-1302.584437218,-1309.694741697,-1206.360324631 -gdb_131769,OCC1=NON=NC1=N,2.77699,1.51001,0.98495,1.2829,66.19,-0.2789,-0.1034,0.1754,1090.1782,0.086938,-485.957544,-485.9494,-485.948456,-485.991071,28.795,-1224.605148806,-1231.047783709,-1238.1587156971,-1135.01317884 -gdb_131770,C(c1c(=O)nnon1)O,2.81794,1.50559,0.98727,3.1746,60.99,-0.2658,-0.1126,0.1532,1074.8047,0.074169,-505.841308,-505.833211,-505.832266,-505.874885,28.169,-1163.9369511771,-1169.520526259,-1176.037834733,-1081.113920794 -gdb_131771,OCC1CC2=CC=NN12,3.11405,1.50284,1.1047,3.0735,74.77,-0.2435,0.0195,0.2629,1078.0937,0.138684,-417.987607,-417.980082,-417.979138,-418.02023,28.395,-1677.0115274101,-1687.3986838871,-1696.881599895,-1560.9826032741 -gdb_131772,OCC1CC2=CN=NN12,3.27936,1.42431,1.06529,4.7531,70.99,-0.2583,0.0016,0.2599,1087.0818,0.126314,-434.021198,-434.013687,-434.012743,-434.053881,27.74,-1549.4860108851,-1558.992772235,-1567.882692238,-1439.872111256 -gdb_131773,OCC1CC2=NC=NN12,3.24325,1.47055,1.1008,2.6333,69.9,-0.261,0.0071,0.2681,1063.1204,0.126964,-434.045191,-434.037728,-434.036784,-434.078018,27.433,-1564.541834322,-1574.078716104,-1582.968636107,-1455.018295989 -gdb_131774,OCC1CN2N=CC=C12,3.55463,1.25639,0.98878,1.442,75.14,-0.2407,0.0225,0.2632,1168.691,0.138365,-417.982765,-417.97497,-417.974026,-418.015842,28.781,-1673.973128832,-1684.190857879,-1693.673773887,-1558.2290937821 -gdb_131775,OCC1CN2N=CN=C12,3.47061,1.34125,1.03475,2.752,70.15,-0.2601,0.0089,0.269,1112.2397,0.126969,-434.04184,-434.034242,-434.033298,-434.074909,27.521,-1562.439051663,-1571.8912197301,-1580.781139733,-1453.067370508 -gdb_131776,OCC1CN2N=NC=C12,3.61193,1.24773,0.98613,3.8584,71.15,-0.2573,0.0009,0.2582,1151.6557,0.126189,-434.016657,-434.009006,-434.008062,-434.049505,27.949,-1546.636492516,-1556.055402606,-1564.945322609,-1437.126131872 -gdb_131777,c1c(c([nH]n1)CCO)O,3.08233,0.99092,0.79392,3.1629,71.18,-0.2109,0.0202,0.2311,1394.6836,0.136332,-455.149609,-455.140374,-455.13943,-455.184753,32.776,-1641.9933876651,-1651.3068762431,-1660.7897922511,-1527.2903900461 -gdb_131778,C(CO)c1c(nn[nH]1)O,3.23385,0.98679,0.80178,2.4834,67.68,-0.2251,-0.0035,0.2216,1368.5114,0.125118,-471.196705,-471.187994,-471.18705,-471.231282,31.12,-1522.9423801851,-1531.695503226,-1540.585423229,-1414.26095893 -gdb_131779,C(CO)c1c(nno1)O,3.30328,0.9898,0.7993,2.4672,65,-0.2411,-0.0394,0.2017,1356.6955,0.111254,-491.051344,-491.042591,-491.041647,-491.085949,30.614,-1443.997982931,-1451.83619785,-1460.133121848,-1342.0716960611 -gdb_131780,c1c(c([nH]n1)O)CCO,3.13552,1.27738,0.94975,4.2021,70.53,-0.1996,0.0474,0.2469,1194.3627,0.137996,-455.165824,-455.15759,-455.156646,-455.198973,31.09,-1652.1684461001,-1662.110071187,-1671.592987195,-1536.2135680261 -gdb_131781,c1c([nH]nc1O)CCO,5.30593,0.74668,0.69236,2.2009,71.36,-0.2174,0.027,0.2445,1577.0947,0.136798,-455.162924,-455.153933,-455.152989,-455.197797,32.419,-1650.3486700001,-1659.8152707741,-1669.298186782,-1535.475617442 -gdb_131782,c1c(onc1O)CCO,6.02454,0.74692,0.69893,1.6168,68.17,-0.249,-0.0024,0.2466,1550.5063,0.12396,-475.016641,-475.007978,-475.007034,-475.051013,31.036,-1570.8257094481,-1579.60958043,-1588.499500433,-1462.3758390141 -gdb_131783,c1c(nncn1)CCO,4.76431,0.88525,0.79632,1.504,73.35,-0.2391,-0.075,0.1641,1391.3498,0.125382,-434.068684,-434.060509,-434.059565,-434.102779,29.007,-1579.2839032591,-1588.373998633,-1597.263918636,-1470.556046338 -gdb_131784,c1c(ncnn1)CCO,4.88689,0.87247,0.78801,2.8626,73.47,-0.2388,-0.0736,0.1652,1399.5481,0.125492,-434.069534,-434.061386,-434.060442,-434.103486,28.947,-1579.817285909,-1588.9243240261,-1597.8142440291,-1470.9996952011 -gdb_131785,c1c(nnnn1)CCO,4.91671,0.87787,0.79453,4.0807,69.95,-0.2572,-0.0923,0.165,1374.4519,0.111718,-450.063057,-450.054754,-450.05381,-450.097364,28.93,-1427.1487387721,-1435.269332741,-1443.566256739,-1324.9312877261 -gdb_131786,c1c(c(n[nH]1)O)CCO,3.29597,0.99318,0.80885,2.0063,70.54,-0.219,0.0258,0.2447,1373.039,0.137076,-455.161441,-455.152552,-455.151608,-455.195723,32.396,-1649.4180741531,-1658.948680845,-1668.431596853,-1534.174163776 -gdb_131787,c1c(c(no1)O)CCO,3.31682,0.98981,0.80701,1.5929,66.73,-0.2534,-0.005,0.2484,1358.4278,0.124322,-475.012138,-475.00359,-475.002646,-475.046198,30.903,-1568.0000364211,-1576.856070938,-1585.745990941,-1459.3543831791 -gdb_131788,C(CO)c1[nH]nc(n1)O,4.75721,0.80222,0.71872,2.7232,67.02,-0.2331,0.0107,0.2437,1504.5699,0.125793,-471.230075,-471.221451,-471.220507,-471.264546,30.891,-1543.882355515,-1552.690071839,-1561.579991842,-1435.134418306 -gdb_131789,C(CO)c1nc(no1)O,5.83375,0.77965,0.72442,2.8892,63.5,-0.2633,-0.0197,0.2436,1489.9585,0.112454,-491.083079,-491.074534,-491.07359,-491.117835,29.894,-1463.9119810461,-1471.8807178371,-1480.1776418351,-1362.0804480351 -gdb_131790,c1cnnc(n1)CCO,5.06072,0.90325,0.77539,3.2409,72.98,-0.238,-0.0746,0.1634,1399.4979,0.124998,-434.068988,-434.060794,-434.05985,-434.10296,29.197,-1579.474665995,-1588.552838698,-1597.442758701,-1470.669625467 -gdb_131791,c1nc(nnn1)CCO,5.25793,0.89879,0.77688,3.1922,68.5,-0.2562,-0.0951,0.1611,1376.8551,0.112328,-450.094197,-450.085936,-450.084992,-450.128534,28.685,-1446.6893690321,-1454.8363183791,-1463.1332423771,-1344.490743256 -gdb_131792,C(CO)c1[nH]c(=O)[nH]n1,6.57956,0.75547,0.68339,3.1138,66.99,-0.2216,0.0213,0.2429,1548.3097,0.12516,-471.244991,-471.236072,-471.235128,-471.280087,31.326,-1553.2422797591,-1561.864880928,-1570.754800931,-1444.8865356751 -gdb_131793,c1c(n[nH]c1O)CCO,5.13129,0.7547,0.69329,3.3823,71.01,-0.217,0.0396,0.2565,1572.7299,0.136374,-455.157477,-455.148342,-455.147398,-455.192327,32.768,-1646.930628477,-1656.3068679551,-1665.7897839631,-1532.043143212 -gdb_131794,c1c(c(n[nH]1)CCO)O,3.02769,1.3023,0.96365,2.0673,71.06,-0.1964,0.0319,0.2282,1186.7758,0.137746,-455.161116,-455.152779,-455.151835,-455.194284,31.555,-1649.214133728,-1659.091125388,-1668.574041396,-1533.271178325 -gdb_131795,C(CO)c1c(n[nH]n1)O,3.30554,1.01794,0.82324,2.0316,66.84,-0.2333,0.0006,0.2339,1338.6543,0.125264,-471.202647,-471.193842,-471.192897,-471.237086,31.305,-1526.671038663,-1535.365175858,-1544.254468352,-1417.9030211661 -gdb_131796,OCCC1=NOC(=N)O1,6.57628,0.77871,0.70232,3.0168,65.05,-0.2533,-0.0081,0.2452,1512.1832,0.111561,-491.066279,-491.057746,-491.056801,-491.100719,29.87,-1453.3698298461,-1461.346096745,-1469.6423932341,-1351.3400039911 -gdb_131797,C(CO)c1[nH]c(=O)on1,6.72075,0.75875,0.68759,4.8373,63.41,-0.2564,-0.0012,0.2552,1525.9814,0.112314,-491.101249,-491.09266,-491.091715,-491.135834,30.031,-1475.3138195761,-1483.254945971,-1491.55124246,-1373.374982526 -gdb_131798,C(CO)c1noc(=O)o1,6.68224,0.77577,0.70111,4.3052,59.89,-0.2845,-0.0171,0.2674,1488.8939,0.099691,-510.973226,-510.964909,-510.963964,-511.007517,28.652,-1407.2491733641,-1414.472429463,-1422.175729947,-1311.863412801 -gdb_131799,c1cn[nH]c1CCCO,5.40746,0.65335,0.62838,3.7117,78.26,-0.2316,0.0257,0.2573,1769.0923,0.160807,-419.225117,-419.215941,-419.214997,-419.260896,32.58,-1825.7085700861,-1836.8368146921,-1847.50572271,-1698.2891025821 -gdb_131800,c1cnoc1CCCO,5.49379,0.66976,0.63817,3.9641,75.13,-0.2519,-0.0071,0.2448,1726.2545,0.147588,-439.078511,-439.069532,-439.068588,-439.11385,31.562,-1745.9829241271,-1756.346235262,-1766.422147275,-1625.0249167961 -gdb_131801,c1c([nH]nn1)CCCO,5.65602,0.65119,0.62248,5.7902,74.38,-0.2501,0.0023,0.2525,1750.633,0.148687,-435.261342,-435.252326,-435.251381,-435.296906,31.55,-1699.8359122671,-1710.1753780601,-1720.250662564,-1578.658904295 -gdb_131802,c1c(onn1)CCCO,6.34825,0.65384,0.59938,4.9064,70.95,-0.2684,-0.0338,0.2346,1749.4924,0.134934,-455.120156,-455.111171,-455.110227,-455.155557,31.144,-1623.5113650881,-1632.981730916,-1642.464646924,-1508.969637282 -gdb_131803,c1c(cn[nH]1)CCCO,5.43569,0.63663,0.61507,2.9411,77.85,-0.233,0.0262,0.2591,1798.0915,0.160765,-419.222618,-419.213433,-419.212489,-419.258419,32.623,-1824.1404250951,-1835.26302212,-1845.931930138,-1696.7347627891 -gdb_131804,c1c(nn[nH]1)CCCO,5.53656,0.65347,0.6319,4.2849,74.42,-0.25,0.0018,0.2518,1743.2072,0.148602,-435.261804,-435.252797,-435.251853,-435.297346,31.638,-1700.1258214251,-1710.470934799,-1720.546846812,-1578.935008255 -gdb_131805,c1c(con1)CCCO,5.51427,0.63547,0.60978,4.319,73.98,-0.2546,-0.0087,0.2459,1783.7373,0.147649,-439.072957,-439.063991,-439.063047,-439.108316,31.529,-1742.497739141,-1752.869207893,-1762.945119906,-1621.55228199 -gdb_131806,c1c(nno1)CCCO,6.16294,0.65204,0.59618,4.0462,70.21,-0.2674,-0.0357,0.2318,1756.8348,0.134985,-455.117126,-455.108176,-455.107232,-455.15258,31.079,-1621.6100128181,-1631.1023414611,-1640.5852574691,-1507.101542989 -gdb_131807,c1nc([nH]n1)CCCO,5.78809,0.65992,0.62588,1.9099,73.77,-0.2557,0.0119,0.2676,1739.1044,0.149674,-435.290442,-435.281556,-435.280612,-435.326021,31.182,-1718.096424167,-1728.51746613,-1738.593378143,-1596.92882883 -gdb_131808,c1nc(on1)CCCO,5.65528,0.67884,0.64998,3.0836,70.47,-0.276,-0.0225,0.2536,1683.7413,0.136169,-455.143799,-455.134951,-455.134006,-455.179451,30.381,-1638.3475603751,-1647.903894936,-1657.386183435,-1523.963337328 -gdb_131809,c1c[nH]nc1CCCO,5.45892,0.65265,0.62628,1.3794,78.18,-0.24,0.0276,0.2676,1772.8707,0.160688,-419.225721,-419.216567,-419.215623,-419.261283,32.709,-1826.0875855221,-1837.2296353261,-1847.898543344,-1698.531948565 -gdb_131810,c1[nH]nc(n1)CCCO,5.63044,0.67019,0.63963,1.9286,73.93,-0.2565,0.0121,0.2686,1720.022,0.149316,-435.289601,-435.280656,-435.279711,-435.324891,31.394,-1717.568689098,-1727.95270803,-1738.027992534,-1596.2197436601 -gdb_131811,c1c(n[nH]n1)CCCO,5.56232,0.64834,0.6317,1.6676,73.91,-0.2586,-0.0006,0.2579,1747.0712,0.149348,-435.267535,-435.258564,-435.25762,-435.303199,31.351,-1703.7220755041,-1714.089779202,-1724.165691215,-1582.607818432 -gdb_131812,C(Cc1n[nH]nn1)CO,5.69418,0.66487,0.645,2.4959,70.2,-0.2688,-0.0245,0.2443,1697.1119,0.137123,-451.308236,-451.299406,-451.298461,-451.34383,30.379,-1580.6581479691,-1590.225150183,-1599.707438682,-1465.8773392341 -gdb_131813,c1conc1CCCO,5.59405,0.65154,0.6213,2.8138,74.27,-0.2613,-0.0061,0.2552,1756.5038,0.147567,-439.076811,-439.067855,-439.06691,-439.112087,31.624,-1744.9161588271,-1755.293902669,-1765.369187173,-1623.9186184291 -gdb_131814,c1nc(no1)CCCO,5.72117,0.66841,0.63721,1.5639,70.05,-0.2698,-0.023,0.2468,1702.4841,0.136209,-455.142292,-455.133525,-455.132581,-455.177301,30.404,-1637.401904312,-1647.0090671021,-1656.4919831101,-1522.614192978 -gdb_131815,c1c(non1)CCCO,5.65337,0.64966,0.62111,4.5185,70.43,-0.2773,-0.0415,0.2358,1736.603,0.135496,-455.100944,-455.092095,-455.091151,-455.136283,30.684,-1611.4556621801,-1621.011369232,-1630.4942852401,-1496.875028816 -gdb_131816,C(Cc1nnon1)CO,5.73129,0.66569,0.63742,3.9305,67.01,-0.2782,-0.0688,0.2095,1685.3196,0.123115,-471.145833,-471.137067,-471.136123,-471.180995,30.059,-1491.019742337,-1499.738352383,-1508.628272386,-1382.705413847 -gdb_131817,c1cnn(c1)CCCO,5.38288,0.68666,0.65848,1.0981,78.29,-0.2387,0.0225,0.2613,1705.068,0.16087,-419.221302,-419.212345,-419.211401,-419.256584,31.994,-1823.314623251,-1834.580292328,-1845.249200346,-1695.583283774 -gdb_131818,c1cn(nn1)CCCO,5.53079,0.67696,0.65945,3.0793,74.16,-0.2574,0.0001,0.2575,1687.9848,0.148803,-435.257636,-435.24881,-435.247866,-435.292899,31.047,-1697.510363913,-1707.9690564161,-1718.044968429,-1576.144475732 -gdb_131819,c1ncn(n1)CCCO,5.64016,0.68665,0.6602,4.2822,73.76,-0.2606,0.0104,0.271,1678.0978,0.14943,-435.282769,-435.273924,-435.27298,-435.317965,30.752,-1713.28154761,-1723.7283174421,-1733.804229455,-1591.873616326 -gdb_131820,c1nncn1CCCO,5.54908,0.66666,0.65103,7.1665,73.16,-0.2473,0.0184,0.2657,1702.4563,0.148602,-435.270227,-435.261219,-435.260274,-435.306171,31.162,-1705.411329732,-1715.755815597,-1725.831100101,-1584.47277518 -gdb_131821,c1nnnn1CCCO,5.69397,0.67771,0.657,4.6803,69.87,-0.2827,-0.016,0.2667,1665.7945,0.136756,-451.298833,-451.29009,-451.289146,-451.334156,30.103,-1574.757680842,-1584.3792763391,-1593.8621923471,-1459.8068171681 -gdb_131822,c1cnn(n1)CCCO,5.44345,0.69724,0.67944,1.6977,74.75,-0.2567,0.0002,0.2569,1658.3102,0.149117,-435.264728,-435.255811,-435.254867,-435.300681,30.831,-1701.960657741,-1712.362246925,-1722.438158938,-1581.02775077 -gdb_131823,c1nnn(n1)CCCO,5.77273,0.69442,0.66983,3.8492,70.59,-0.2802,-0.0223,0.2579,1643.5468,0.137136,-451.304102,-451.295362,-451.294418,-451.339411,29.867,-1578.064025763,-1587.6875037871,-1597.1704197951,-1463.104376963 -gdb_131824,C(Cn1nnnn1)CO,5.81109,0.68923,0.67524,6.1017,66.76,-0.2884,-0.0437,0.2446,1622.0428,0.124204,-467.325257,-467.316519,-467.315575,-467.361105,29.278,-1442.734807314,-1451.4703601031,-1460.3602801061,-1334.490759832 -gdb_131825,c1c(cn(n1)CCO)O,5.21072,0.77649,0.72104,0.7222,71.77,-0.2099,0.0204,0.2303,1530.1863,0.136536,-455.146109,-455.13715,-455.136206,-455.180756,32.111,-1639.7971061651,-1649.283787227,-1658.766703235,-1524.782236573 -gdb_131826,c1c(nnn1CCO)O,5.42318,0.78392,0.72904,1.7887,67.94,-0.2283,-0.0039,0.2244,1498.0129,0.124889,-471.192319,-471.18372,-471.182776,-471.226673,30.75,-1520.190125711,-1529.01352976,-1537.903449763,-1411.3687699491 -gdb_131827,c1cn(nc1O)CCO,4.36784,0.83903,0.74314,1.3298,71.73,-0.2157,0.0241,0.2397,1482.7567,0.136962,-455.157881,-455.149171,-455.148226,-455.192189,31.715,-1647.184142113,-1656.827072916,-1666.309361415,-1531.95654697 -gdb_131828,c1nc(nn1CCO)O,4.77371,0.83248,0.74557,1.7839,67.19,-0.234,0.0086,0.2426,1460.9642,0.125771,-471.222937,-471.214442,-471.213498,-471.257071,30.329,-1539.403196273,-1548.2918612581,-1557.181781261,-1430.443788531 -gdb_131829,c1n[nH]c(=O)n1CCO,2.95737,1.28305,0.95465,3.1541,66.19,-0.2178,0.0218,0.2396,1184.7381,0.125827,-471.238571,-471.230087,-471.229142,-471.272564,30.289,-1549.213671979,-1558.109239563,-1566.998532057,-1440.165785468 -gdb_131830,OCCN1C=NOC1=N,2.94293,1.29365,0.96752,4.187,67.71,-0.2193,0.0077,0.2269,1178.9086,0.124728,-471.187626,-471.179172,-471.178227,-471.221808,30.34,-1517.245225974,-1526.159618828,-1535.048911322,-1408.315938664 -gdb_131831,c1noc(=O)n1CCO,3.00838,1.2848,0.96135,5.8809,62.65,-0.25,-0.0015,0.2485,1164.2476,0.112939,-491.094403,-491.086219,-491.085275,-491.128197,28.999,-1471.017892962,-1479.213160502,-1487.5100845,-1368.582696293 -gdb_131832,c1c(nn(n1)CCO)O,4.73616,0.83804,0.75527,2.0269,68.05,-0.2315,-0.0006,0.2309,1453.3794,0.125153,-471.198579,-471.189889,-471.188944,-471.233311,30.618,-1524.118332051,-1532.884632781,-1541.773925275,-1415.534174691 -gdb_131833,c1cnn(c1O)CCO,2.97834,1.29829,0.94111,4.4184,71.39,-0.2275,0.0257,0.2532,1204.4413,0.137425,-455.158666,-455.150272,-455.149328,-455.192378,31.052,-1647.676736678,-1657.517960325,-1667.0008763331,-1532.075146171 -gdb_131834,c1nc(n(n1)CCO)O,3.33489,1.05442,0.84917,1.1533,66.28,-0.2404,0.0232,0.2636,1306.4706,0.12582,-471.22375,-471.215202,-471.214257,-471.258151,30.316,-1539.91336109,-1548.768768098,-1557.658060592,-1431.121498251 -gdb_131835,c1[nH]c(=O)n(n1)CCO,3.10796,1.27358,0.94458,3.4527,67.15,-0.2289,0.0012,0.2302,1185.5179,0.126287,-471.241231,-471.233109,-471.232164,-471.274738,29.697,-1550.882845919,-1560.005571761,-1568.894864255,-1441.529990034 -gdb_131836,OCCN1N=COC1=N,2.78064,1.34045,1.07764,0.7061,67.58,-0.2109,0.0084,0.2193,1128.4253,0.124611,-471.19926,-471.190679,-471.189735,-471.233835,30.422,-1524.54566568,-1533.380364891,-1542.270284894,-1415.862989407 -gdb_131837,c1nn(c(=O)o1)CCO,2.81906,1.34373,1.09407,1.8034,62.38,-0.2404,0.0014,0.2417,1103.7928,0.112936,-491.107806,-491.099482,-491.098538,-491.142291,29.021,-1479.428396089,-1487.5358123691,-1495.8327363671,-1377.426808139 -gdb_131838,C(CO)n1nc(nn1)O,5.04021,0.83498,0.7558,1.6714,64.2,-0.2583,-0.0261,0.2322,1433.8533,0.113492,-487.241539,-487.233172,-487.232228,-487.275714,29.398,-1402.471947347,-1410.5517532311,-1418.8486772291,-1299.915641441 -gdb_131839,c1c(n(nn1)CCO)O,3.24112,1.07445,0.86156,3.1783,67.02,-0.2359,0.0101,0.246,1293.4892,0.124604,-471.187188,-471.178419,-471.177475,-471.221769,31.012,-1516.970377032,-1525.687104551,-1534.577024554,-1408.291465813 -gdb_131840,OCCN1N=NNC1=N,3.12168,1.2719,0.93917,2.9108,68.78,-0.2236,-0.0282,0.1955,1192.8766,0.125442,-467.347849,-467.339408,-467.338464,-467.381874,30.534,-1456.911490642,-1465.833413604,-1474.723333607,-1347.523494253 -gdb_131841,C(CO)n1c(=O)[nH]nn1,3.14173,1.27058,0.94484,1.1905,63.67,-0.2569,-0.0364,0.2205,1170.4449,0.11389,-487.257517,-487.249459,-487.248515,-487.291091,28.921,-1412.498286149,-1420.771992314,-1429.068916312,-1309.564847334 -gdb_131842,OCCN1N=NOC1=N,2.77838,1.35642,1.08053,2.9661,64.54,-0.2437,-0.0358,0.2079,1108.3356,0.111903,-487.208006,-487.199504,-487.19856,-487.242498,29.799,-1381.42968805,-1389.424780219,-1397.721704217,-1279.072302497 -gdb_131843,C(CO)n1c(=O)onn1,2.81039,1.36179,1.10009,3.9412,59.39,-0.2787,-0.0454,0.2333,1082.4105,0.100063,-507.112597,-507.104325,-507.103381,-507.147171,28.465,-1333.830620364,-1341.081486859,-1348.785414852,-1238.262254682 -gdb_131844,c1[nH]c(=NCCO)on1,5.75951,0.79365,0.71441,4.5577,70.46,-0.2302,-0.0081,0.222,1509.1321,0.124539,-471.181503,-471.172968,-471.172024,-471.216297,30.385,-1513.4029883671,-1522.2665529921,-1531.1564729951,-1404.857736565 -gdb_131845,C(CO)N=c1[nH]nn[nH]1,5.72752,0.78467,0.71446,1.5074,70.13,-0.2262,-0.0272,0.199,1506.8176,0.12486,-467.341578,-467.332833,-467.331889,-467.376172,30.837,-1452.976381703,-1461.707541929,-1470.597461932,-1343.945437935 -gdb_131846,c1noc(=NCCO)o1,5.8396,0.8001,0.71928,3.0954,66.19,-0.2529,-0.0249,0.228,1485.3534,0.112132,-491.050972,-491.042763,-491.041819,-491.085477,28.863,-1443.7645495831,-1451.944129398,-1460.241053396,-1341.775511813 -gdb_131847,C(CO)N=c1onno1,5.97594,0.79271,0.71549,1.5593,63.01,-0.2645,-0.0769,0.1876,1471.1077,0.09909,-507.0551,-507.046899,-507.045955,-507.089595,28.462,-1297.750735391,-1305.046155025,-1312.7500830181,-1202.132796498 -gdb_131848,c1cn[nH]c1NCCO,5.505,0.76468,0.69445,4.8474,75.79,-0.1933,0.0448,0.2381,1582.5629,0.149673,-435.269705,-435.260844,-435.2599,-435.304164,32.205,-1705.083770034,-1715.520499722,-1725.596411735,-1583.2133646171 -gdb_131849,c1cnoc1NCCO,5.73954,0.78566,0.70611,4.7217,73.74,-0.2026,0.0206,0.2231,1540.8688,0.136586,-455.128209,-455.119548,-455.118604,-455.16263,31.151,-1628.5646950651,-1638.238373809,-1647.721289817,-1513.408008439 -gdb_131850,c1c([nH]nn1)NCCO,5.65881,0.76332,0.69466,6.9807,72.14,-0.2094,0.0201,0.2295,1558.5524,0.137536,-451.305799,-451.297119,-451.296175,-451.340145,31.193,-1579.128908536,-1588.7900371001,-1598.272953108,-1463.5649685691 -gdb_131851,c1c(onn1)NCCO,5.94825,0.77252,0.69728,6.3916,70.95,-0.2168,-0.0078,0.209,1532.0651,0.12359,-471.172243,-471.163406,-471.162462,-471.206843,31.236,-1507.592255027,-1516.266311934,-1525.156231937,-1398.925266479 -gdb_131852,c1c(cn[nH]1)NCCO,5.49169,0.75375,0.68406,3.0597,75.65,-0.1843,0.0328,0.2171,1597.5978,0.149729,-435.263747,-435.254904,-435.25396,-435.298335,32.162,-1701.3450714121,-1711.793096262,-1721.869008275,-1579.555614656 -gdb_131853,c1c(nn[nH]1)NCCO,5.58241,0.77004,0.69677,4.7226,72.18,-0.199,0.0102,0.2092,1556.1631,0.137572,-451.307328,-451.298664,-451.29772,-451.341686,31.136,-1580.088369797,-1589.759538505,-1599.242454513,-1464.531959938 -gdb_131854,c1c(con1)NCCO,5.55122,0.74837,0.68168,5.3508,71.68,-0.2065,0.0011,0.2076,1583.9208,0.136648,-455.115637,-455.107064,-455.10612,-455.149887,30.948,-1620.675651917,-1630.404551453,-1639.887467461,-1505.411661252 -gdb_131855,c1c(nno1)NCCO,5.60527,0.76688,0.69501,5.6254,68.52,-0.2165,-0.0276,0.189,1540.7364,0.124203,-471.162016,-471.153497,-471.152553,-471.196307,30.312,-1501.174720484,-1510.048325253,-1518.938245256,-1392.313831655 -gdb_131856,c1nc([nH]n1)NCCO,5.65237,0.79071,0.71251,5.433,71.54,-0.211,0.0393,0.2503,1528.7056,0.138379,-451.338542,-451.329862,-451.328918,-451.372911,30.902,-1599.675435723,-1609.336564287,-1618.819480295,-1484.125928463 -gdb_131857,c1nc(on1)NCCO,5.90696,0.79849,0.71754,4.5569,68.83,-0.2289,0.011,0.2399,1502.2902,0.125428,-471.199215,-471.19076,-471.189815,-471.233516,29.839,-1524.517427775,-1533.4311931201,-1542.320485614,-1415.662814036 -gdb_131858,c1c[nH]nc1NCCO,5.45231,0.77299,0.69516,1.3256,75.94,-0.1871,0.0372,0.2243,1579.3274,0.14959,-435.271906,-435.263022,-435.262078,-435.306491,32.263,-1706.464917343,-1716.887214324,-1726.963126337,-1584.67357806 -gdb_131859,c1[nH]nc(n1)NCCO,5.69745,0.78934,0.71098,1.0715,71.71,-0.2001,0.0245,0.2247,1533.3645,0.138338,-451.34006,-451.331426,-451.330482,-451.374334,30.954,-1600.627994385,-1610.3179883631,-1619.8009043711,-1485.01887377 -gdb_131860,c1c(n[nH]n1)NCCO,5.63234,0.77121,0.69674,2.6211,71.79,-0.2033,0.01,0.2132,1554.1182,0.138264,-451.313615,-451.304951,-451.304006,-451.348027,30.917,-1584.03351888,-1593.7046875881,-1603.186976087,-1468.510994507 -gdb_131861,C(CO)Nc1n[nH]nn1,5.91187,0.78679,0.70967,2.5004,68.26,-0.2193,-0.0133,0.206,1512.2689,0.126226,-467.358004,-467.349529,-467.348585,-467.392314,29.889,-1463.283844537,-1472.1844321931,-1481.074352196,-1354.074688213 -gdb_131862,c1conc1NCCO,5.57792,0.76773,0.69043,4.2954,72.13,-0.2147,0.0069,0.2217,1566.2009,0.136649,-455.124222,-455.115589,-455.114645,-455.158713,30.984,-1626.062816682,-1635.754065678,-1645.236981686,-1510.950055686 -gdb_131863,c1nc(no1)NCCO,5.81134,0.78472,0.70757,2.6153,67.94,-0.2268,-0.0059,0.2209,1519.3238,0.125372,-471.194837,-471.186416,-471.185472,-471.229018,29.825,-1521.770193373,-1530.705294024,-1539.595214027,-1412.840278554 -gdb_131864,c1c(non1)NCCO,5.68476,0.76635,0.69085,6.0582,68.41,-0.2316,-0.0285,0.203,1544.3272,0.124605,-471.148074,-471.139574,-471.13863,-471.1825,30.048,-1492.425990006,-1501.311517446,-1510.201437449,-1383.649814892 -gdb_131865,C(CO)Nc1nnon1,5.85162,0.78279,0.70659,5.2959,64.89,-0.245,-0.0532,0.1918,1501.1831,0.112398,-487.197341,-487.18897,-487.188026,-487.231532,29.349,-1374.737304565,-1382.814600413,-1391.111524411,-1272.1910388031 -gdb_131866,c1cn[nH]c1OCCO,3.73483,1.05757,0.8929,2.7934,70.92,-0.2184,0.0331,0.2515,1282.2072,0.137474,-455.144886,-455.136481,-455.135537,-455.178803,30.78,-1639.0296626581,-1648.863983706,-1658.346899714,-1523.5567114961 -gdb_131867,c1cnoc1OCCO,5.59301,0.81562,0.7456,2.0232,68.54,-0.2351,0.0027,0.2378,1471.9028,0.124065,-475.001272,-474.992892,-474.991948,-475.035694,29.813,-1561.1815236271,-1570.142979656,-1579.032899659,-1452.763028643 -gdb_131868,c1c(onn1)OCCO,5.78874,0.80015,0.73585,3.0763,65.73,-0.25,-0.0292,0.2208,1464.6803,0.1109,-491.042567,-491.033947,-491.033003,-491.077183,29.981,-1438.4903364381,-1446.412010054,-1454.708934052,-1336.5709521671 -gdb_131869,c1c(cn[nH]1)OCCO,5.48885,0.78253,0.71656,1.7861,71.1,-0.2165,0.0184,0.2349,1529.3269,0.137357,-455.140308,-455.131802,-455.130858,-455.174679,30.785,-1636.1569264561,-1645.927869095,-1655.410785103,-1520.96886438 -gdb_131870,c1c(nn[nH]1)OCCO,5.65117,0.80448,0.73621,3.6069,67.78,-0.2321,-0.0066,0.2255,1480.5702,0.125267,-471.183646,-471.175313,-471.174368,-471.217919,29.759,-1514.7477401541,-1523.7380615971,-1532.627354091,-1405.875556163 -gdb_131871,c1c(con1)OCCO,5.55183,0.77355,0.71097,2.5902,67.23,-0.2406,-0.0141,0.2265,1521.3731,0.124101,-474.989917,-474.981604,-474.980659,-475.024125,29.718,-1554.0561589321,-1563.059658064,-1571.948950558,-1445.5033770221 -gdb_131872,c1c(nno1)OCCO,5.65942,0.7968,0.73069,2.3996,64.36,-0.2498,-0.0457,0.2041,1471.7804,0.111638,-491.035368,-491.027077,-491.026133,-491.069865,29.118,-1433.9728991471,-1442.1010232241,-1450.397947222,-1331.978841305 -gdb_131873,c1nc(on1)OCCO,5.71288,0.83296,0.76225,1.4897,63.71,-0.2693,-0.0108,0.2585,1429.0286,0.11287,-491.067962,-491.059821,-491.058877,-491.102106,28.456,-1454.4259274931,-1462.64817792,-1470.945101918,-1352.210358974 -gdb_131874,c1c[nH]nc1OCCO,5.46923,0.81033,0.73882,3.2767,71.2,-0.2232,0.0245,0.2477,1498.2707,0.137273,-455.151154,-455.142627,-455.141683,-455.185408,30.947,-1642.9628890701,-1652.72065402,-1662.203570028,-1527.701408441 -gdb_131875,c1[nH]nc(n1)OCCO,5.5822,0.82836,0.75546,3.9184,66.86,-0.2415,0.0075,0.249,1454.1332,0.126095,-471.21502,-471.20678,-471.205835,-471.249047,29.417,-1534.43520752,-1543.4838873,-1552.373179794,-1425.4086563151 -gdb_131876,c1c(n[nH]n1)OCCO,5.66687,0.80207,0.73524,1.4014,67.13,-0.2401,-0.0042,0.2359,1482.1583,0.125808,-471.190502,-471.182148,-471.181203,-471.224716,29.662,-1519.049941858,-1528.027085612,-1536.916378106,-1410.140734836 -gdb_131877,C(COc1n[nH]nn1)O,5.75766,0.82235,0.75303,1.7637,63.47,-0.2641,-0.0317,0.2323,1437.3129,0.113871,-487.230819,-487.222701,-487.221757,-487.264922,28.41,-1395.745050867,-1403.981106492,-1412.27803049,-1293.1435643131 -gdb_131878,c1conc1OCCO,5.56945,0.80265,0.73415,2.3074,67.52,-0.258,-0.0067,0.2513,1487.6482,0.124302,-475.001499,-474.99323,-474.992286,-475.035583,29.682,-1561.3239681701,-1570.355077698,-1579.244997701,-1452.693375144 -gdb_131879,c1nc(no1)OCCO,5.69071,0.81901,0.74977,1.2489,63.2,-0.2734,-0.025,0.2485,1445.2874,0.113005,-491.066819,-491.058753,-491.057809,-491.100779,28.354,-1453.7086847061,-1461.977998308,-1470.274922306,-1351.3776545311 -gdb_131880,c1c(non1)OCCO,5.69988,0.79274,0.7283,2.6262,63.84,-0.2758,-0.0435,0.2323,1477.222,0.112092,-491.023219,-491.015041,-491.014097,-491.057312,28.833,-1426.349292306,-1434.5483249,-1442.845248898,-1324.1017208281 -gdb_131881,C(COc1nnon1)O,5.76387,0.81001,0.74379,2.4176,60.25,-0.2898,-0.0728,0.217,1436.2421,0.099836,-507.06699,-507.05892,-507.057976,-507.101035,28.033,-1305.211817401,-1312.589440714,-1320.293368707,-1209.3114994581 -gdb_131882,Cc1cc[nH]c1N(=O)=O,2.66319,1.67115,1.0333,4.4213,75.65,-0.2427,-0.0725,0.1702,1080.9746,0.113253,-453.915585,-453.907723,-453.906779,-453.948331,28.8,-1495.4838413631,-1503.88179431,-1512.178718308,-1392.647038934 -gdb_131883,Cc1c([nH]cn1)N(=O)=O,2.76052,1.65398,1.04088,3.1436,70.4,-0.2598,-0.0841,0.1757,1057.444,0.101566,-469.97259,-469.964791,-469.963847,-470.005827,27.621,-1382.650820564,-1390.199126325,-1397.903054318,-1286.499499021 -gdb_131884,Cc1ccoc1N(=O)=O,2.68808,1.69837,1.04744,5.0146,70.82,-0.2597,-0.0823,0.1774,1057.5641,0.100384,-473.773406,-473.765646,-473.764702,-473.806438,27.652,-1418.5361777471,-1426.109583868,-1433.813511861,-1322.616407025 -gdb_131885,Cc1c(ocn1)N(=O)=O,2.78652,1.66195,1.04779,3.0531,66.11,-0.2814,-0.0954,0.186,1041.1891,0.088794,-489.831917,-489.824228,-489.823284,-489.865503,26.512,-1306.648185502,-1313.376964509,-1320.487896497,-1217.4534287331 -gdb_131886,c1c[nH]c(c1N)N(=O)=O,2.77485,1.68464,1.04896,4.9114,73.86,-0.2135,-0.0617,0.1517,1043.9158,0.102451,-469.969442,-469.961902,-469.960958,-470.001343,28.855,-1380.675422232,-1388.386252824,-1396.090180817,-1283.685748665 -gdb_131887,c1[nH]c(c(n1)N)N(=O)=O,2.88581,1.66916,1.05788,3.4137,69,-0.2243,-0.0694,0.1549,1019.4558,0.090978,-486.03137,-486.023939,-486.022995,-486.063305,27.664,-1270.93162824,-1277.82167706,-1284.932609048,-1180.340663946 -gdb_131888,c1coc(c1N)N(=O)=O,2.80595,1.71032,1.06312,6.0381,69.31,-0.2311,-0.0697,0.1614,1020.7215,0.08982,-489.829281,-489.821948,-489.821004,-489.861169,27.487,-1304.994071778,-1311.946243989,-1319.057175977,-1214.733804727 -gdb_131889,c1nc(c(o1)N(=O)=O)N,2.91494,1.69404,1.07156,4.2299,64.62,-0.242,-0.0789,0.1631,997.0829,0.078178,-505.892115,-505.884753,-505.883809,-505.924229,26.488,-1195.81880094,-1201.863595137,-1208.3815311201,-1112.0777248901 -gdb_131890,Cc1c(cc[nH]1)N(=O)=O,2.73443,1.61525,1.02177,6.2955,73.27,-0.2333,-0.0575,0.1758,1088.1236,0.1133,-453.915377,-453.907464,-453.90652,-453.948305,28.896,-1495.353319491,-1503.7192694791,-1512.0161934771,-1392.6307237001 -gdb_131891,Cc1c(cco1)N(=O)=O,2.7957,1.60509,1.02608,3.9218,68.74,-0.2512,-0.0742,0.177,1069.5648,0.100369,-473.779586,-473.7718,-473.770856,-473.812728,27.726,-1422.4141833671,-1429.971274254,-1437.6752022471,-1326.5634386351 -gdb_131892,Cc1c(nc[nH]1)N(=O)=O,2.76076,1.66013,1.04333,7.387,68.87,-0.2532,-0.064,0.1892,1056.6647,0.10172,-469.969846,-469.962084,-469.96114,-470.002931,27.609,-1380.928935868,-1388.500459462,-1396.2043874551,-1284.682232957 -gdb_131893,Cc1c(nco1)N(=O)=O,2.82298,1.64723,1.04692,4.9194,64.48,-0.2739,-0.0809,0.1929,1039.1317,0.088671,-489.835631,-489.827856,-489.826912,-489.872579,26.545,-1308.978753928,-1315.653567161,-1322.7644991491,-1221.893682417 -gdb_131894,c1c[nH]c(c1N(=O)=O)N,2.84886,1.62587,1.03635,6.7047,71.49,-0.2084,-0.052,0.1564,1052.7082,0.102454,-469.96835,-469.96082,-469.959876,-470.000304,28.76,-1379.990182404,-1387.707288086,-1395.4112160791,-1283.0337668141 -gdb_131895,c1coc(c1N(=O)=O)N,2.93185,1.61874,1.04334,4.7242,67.45,-0.2202,-0.0609,0.1593,1031.7927,0.089582,-489.837858,-489.830476,-489.829531,-489.869765,27.709,-1310.376216471,-1317.297640741,-1324.40794522,-1220.127872091 -gdb_131896,c1[nH]c(c(n1)N(=O)=O)N,2.87661,1.67284,1.0589,7.9582,67.52,-0.2257,-0.0579,0.1678,1020.6973,0.090982,-486.022832,-486.015537,-486.014593,-486.054687,27.381,-1265.573956398,-1272.549346442,-1279.66027843,-1174.932791384 -gdb_131897,c1nc(c(o1)N)N(=O)=O,2.95763,1.66375,1.06515,6.0122,63.55,-0.2382,-0.0671,0.1711,1000.8239,0.077975,-505.893351,-505.886116,-505.885172,-505.925227,26.538,-1196.594402064,-1202.718889904,-1209.2368258871,-1112.703978872 -gdb_131898,Cc1cc([nH]c1)N(=O)=O,4.46394,1.07384,0.87028,4.8117,77.1,-0.2412,-0.075,0.1662,1264.0834,0.113063,-453.914078,-453.906093,-453.905149,-453.947218,28.918,-1494.5381853001,-1502.85895464,-1511.155878638,-1391.9486214171 -gdb_131899,Cc1cc(oc1)N(=O)=O,4.56461,1.08486,0.88133,5.3746,71.98,-0.2593,-0.0851,0.1741,1240.2662,0.100371,-473.772178,-473.764409,-473.763464,-473.805112,27.715,-1417.7655966951,-1425.3333552351,-1433.0366557191,-1321.7843300911 -gdb_131900,Cc1coc(n1)N(=O)=O,4.48588,1.14422,0.91686,5.2044,67.08,-0.2755,-0.0995,0.176,1186.9745,0.088529,-489.825243,-489.817622,-489.816677,-489.858239,26.696,-1302.460190436,-1309.231640055,-1316.3419445341,-1212.8952033571 -gdb_131901,c1c(c[nH]c1N(=O)=O)N,4.52207,1.08412,0.87536,5.4951,75.12,-0.2111,-0.0722,0.1389,1222.655,0.10212,-469.958494,-469.950719,-469.949775,-469.990932,28.964,-1373.8054537,-1381.368819677,-1389.07274767,-1277.152752466 -gdb_131902,c1c(nc([nH]1)N(=O)=O)N,4.44541,1.14961,0.91432,5.8751,71.25,-0.2201,-0.0838,0.1364,1166.1292,0.090639,-486.016956,-486.009494,-486.008549,-486.049145,27.629,-1261.886713514,-1268.757309555,-1275.8676140341,-1171.455136506 -gdb_131903,c1c(coc1N(=O)=O)N,4.61117,1.09735,0.88727,6.1326,69.69,-0.23,-0.0829,0.1472,1198.2209,0.08949,-489.816804,-489.809263,-489.808319,-489.849197,27.677,-1297.164641985,-1303.986292324,-1311.097224312,-1207.221266979 -gdb_131904,c1c(nc(o1)N(=O)=O)N,4.53057,1.16192,0.92555,5.8548,65.53,-0.2382,-0.0966,0.1416,1143.7018,0.077706,-505.873724,-505.866348,-505.865403,-505.906156,26.645,-1184.278282921,-1190.314291992,-1196.831600466,-1100.736754733 -gdb_131905,c1c(c[nH]c1N(=O)=O)O,4.56556,1.08208,0.87476,3.7968,70.1,-0.2276,-0.0777,0.1499,1196.7901,0.089704,-489.835306,-489.827835,-489.826891,-489.867469,27.755,-1308.774813503,-1315.640389472,-1322.75132146,-1218.6871114271 -gdb_131906,c1c(nc(o1)N(=O)=O)O,4.57544,1.16097,0.92601,3.9319,60.67,-0.26,-0.105,0.155,1118.6306,0.065458,-525.751205,-525.744183,-525.743238,-525.783377,25.158,-1119.6674462451,-1125.037040758,-1130.961353227,-1042.7003298501 -gdb_131907,Cc1ccc([nH]1)N(=O)=O,4.17297,1.12649,0.89197,5.2352,77.94,-0.2374,-0.0728,0.1645,1235.5747,0.11309,-453.917242,-453.909297,-453.908352,-453.950285,28.834,-1496.523623776,-1504.869493476,-1513.1657899651,-1393.8731915201 -gdb_131908,Cc1ccc(o1)N(=O)=O,4.15456,1.16609,0.91571,5.4861,73.13,-0.2535,-0.0824,0.171,1197.9526,0.100232,-473.777516,-473.769756,-473.768811,-473.810443,27.696,-1421.1152397371,-1428.688645858,-1436.3919463421,-1325.1295805701 -gdb_131909,Cc1cnc(o1)N(=O)=O,4.33076,1.1786,0.93185,5.6775,68.08,-0.2728,-0.0974,0.1754,1168.818,0.088532,-489.827704,-489.820082,-489.819138,-489.860703,26.614,-1304.004490085,-1310.775312195,-1317.8862441831,-1214.441385533 -gdb_131910,Cc1ncc(o1)N(=O)=O,4.38235,1.16113,0.92319,3.8586,67.42,-0.2781,-0.0953,0.1828,1173.446,0.088716,-489.834886,-489.827244,-489.8263,-489.867896,26.562,-1308.511259723,-1315.269531653,-1322.3804636411,-1218.95505777 -gdb_131911,c1cc([nH]c1N)N(=O)=O,4.25425,1.13698,0.89813,6.6619,76.85,-0.2119,-0.0626,0.1494,1195.2083,0.102199,-469.964532,-469.956814,-469.95587,-469.996854,28.885,-1377.594353042,-1385.193487032,-1392.8974150251,-1280.868860764 -gdb_131912,c1cc(oc1N)N(=O)=O,4.23071,1.18065,0.92368,6.9098,72.71,-0.2226,-0.0699,0.1527,1156.4736,0.089429,-489.828048,-489.820534,-489.81959,-489.860316,27.731,-1304.2203531811,-1311.058946263,-1318.1698782511,-1214.19853955 -gdb_131913,c1c(oc(n1)N(=O)=O)N,4.40104,1.19554,0.94081,7.1841,68.22,-0.238,-0.0867,0.1513,1126.5581,0.077556,-505.876705,-505.869293,-505.868349,-505.909081,26.713,-1186.14888725,-1192.162305997,-1198.6802419801,-1102.572218558 -gdb_131914,c1c(oc(n1)N)N(=O)=O,4.48616,1.17603,0.93215,5.5525,66.3,-0.2455,-0.0818,0.1637,1131.0069,0.078106,-505.890361,-505.883028,-505.882084,-505.922535,26.546,-1194.718150154,-1200.781142112,-1207.2990780951,-1111.014724644 -gdb_131915,c1ccc(cc1)N(=O)=O,3.98259,1.28876,0.97368,4.3882,74.75,-0.2785,-0.0859,0.1926,1116.0039,0.103127,-436.678761,-436.671998,-436.671053,-436.710543,25.615,-1495.821441205,-1504.021101308,-1511.724401792,-1399.373307905 -gdb_131916,c1cnccc1N(=O)=O,4.14826,1.28042,0.97842,1.8921,69.37,-0.2818,-0.1042,0.1776,1091.1887,0.091284,-452.721537,-452.714871,-452.713927,-452.753359,24.627,-1374.0595948451,-1381.430943068,-1388.541875056,-1284.013935872 -gdb_131917,c1cc(cnc1)N(=O)=O,4.06204,1.30659,0.9886,3.6918,70.1,-0.2801,-0.0977,0.1824,1084.6194,0.091363,-452.722219,-452.715543,-452.714598,-452.754042,24.628,-1374.487555983,-1381.852629116,-1388.962933595,-1284.442524519 -gdb_131918,c1cnc(cn1)N(=O)=O,4.16204,1.34352,1.01566,3.9921,65.98,-0.2813,-0.1057,0.1756,1048.6158,0.07907,-468.762087,-468.755434,-468.754489,-468.794281,23.853,-1250.900913451,-1257.391239038,-1263.908547512,-1167.466061793 -gdb_131919,c1c(cncn1)N(=O)=O,4.1544,1.32169,1.00269,1.8037,65.12,-0.2824,-0.11,0.1724,1054.7091,0.079473,-468.768245,-468.761618,-468.760674,-468.800134,23.76,-1254.765113873,-1261.271754694,-1267.789690677,-1171.13887197 -gdb_131920,c1ccnc(c1)N(=O)=O,4.08367,1.32634,1.00117,5.5182,69.93,-0.2821,-0.0901,0.1919,1078.6954,0.091101,-452.722303,-452.715576,-452.714632,-452.754456,24.735,-1374.540266739,-1381.873336913,-1388.984268901,-1284.702313245 -gdb_131921,c1cnc(nc1)N(=O)=O,4.17838,1.3414,1.05846,6.1027,64.86,-0.28,-0.0903,0.1898,1036.0362,0.079096,-468.765362,-468.758655,-468.757711,-468.797669,23.867,-1252.956005426,-1259.412445527,-1265.9303815099,-1169.592062285 -gdb_131922,c1cnc(cn1)N(=O)=O,4.16342,1.34308,1.01549,3.9933,65.98,-0.2813,-0.1057,0.1757,1048.7646,0.07907,-468.762088,-468.755429,-468.754485,-468.794322,23.857,-1250.90154096,-1257.388101493,-1263.906037476,-1167.491789662 -gdb_131923,c1cncnc1N(=O)=O,4.25023,1.31997,1.00718,3.3119,64.54,-0.287,-0.1094,0.1776,1053.4877,0.079255,-468.76833,-468.761679,-468.760735,-468.800564,23.801,-1254.818452138,-1261.310032743,-1267.827968726,-1171.40870084 -gdb_131924,c1ncnc(n1)N(=O)=O,4.34171,1.32687,1.07725,3.5693,59.75,-0.3027,-0.1086,0.1941,1008.8643,0.0673,-484.814321,-484.807661,-484.806717,-484.846708,22.965,-1135.074047213,-1140.670799984,-1146.595739962,-1058.137678759 -gdb_131925,[NH2+]=C1NC=C([N-]1)N(=O)=O,4.4739,1.13065,0.90394,7.7886,66.56,-0.2302,-0.063,0.1672,1175.3285,0.090832,-486.021089,-486.013578,-486.012633,-486.053461,27.57,-1264.480208211,-1271.320056311,-1278.4303607901,-1174.1634653501 -gdb_131926,N=C1OC=C(O1)N(=O)=O,4.5688,1.18244,0.93934,4.1048,60.71,-0.2635,-0.1076,0.1559,1107.9739,0.06506,-525.737091,-525.730146,-525.729202,-525.769173,24.873,-1110.810784219,-1116.228696925,-1122.1536369031,-1033.787192014 -gdb_131927,c1c(oc(=O)o1)N(=O)=O,4.61928,1.17844,0.93891,2.8556,54.87,-0.2909,-0.1158,0.1751,1087.0381,0.053253,-545.643999,-545.637264,-545.63632,-545.675969,23.622,-1064.6656548861,-1069.326791738,-1074.658735711,-994.3093458061 -gdb_131928,Cc1cc(c[nH]1)N(=O)=O,4.47176,1.05888,0.86075,6.6961,74.2,-0.2334,-0.0597,0.1738,1272.5115,0.113215,-453.914363,-453.906391,-453.905447,-453.947394,28.957,-1494.717025365,-1503.045952322,-1511.3428763201,-1392.059063001 -gdb_131929,Cc1cc(co1)N(=O)=O,4.63531,1.05918,0.86682,4.604,69.41,-0.2509,-0.0773,0.1736,1250.8335,0.100389,-473.778195,-473.770424,-473.76948,-473.811128,27.756,-1421.541318348,-1429.10782187,-1436.8117498631,-1325.5594242351 -gdb_131930,Cc1[nH]cc(n1)N(=O)=O,4.40015,1.1182,0.89661,7.542,69.66,-0.2539,-0.0657,0.1882,1216.8675,0.10145,-469.97154,-469.963701,-469.962756,-470.004773,27.795,-1381.991936114,-1389.515141515,-1397.2184419991,-1285.838104535 -gdb_131931,Cc1nc(co1)N(=O)=O,4.56545,1.11626,0.90199,5.202,64.97,-0.2751,-0.0833,0.1918,1196.6536,0.088676,-489.836474,-489.828826,-489.827882,-489.869529,26.665,-1309.507744015,-1316.262250891,-1323.3731828791,-1219.979779967 -gdb_131932,c1c(c[nH]c1N)N(=O)=O,4.5491,1.06428,0.86497,6.6133,70.6,-0.2184,-0.0585,0.1598,1233.8711,0.102308,-469.959326,-469.951513,-469.950568,-469.992017,28.722,-1374.327541188,-1381.867061823,-1389.570362307,-1277.833599731 -gdb_131933,c1c(coc1N)N(=O)=O,4.72693,1.06949,0.87297,5.5449,66.34,-0.2191,-0.0736,0.1455,1208.5479,0.089436,-489.825267,-489.81766,-489.816716,-489.857778,27.779,-1302.475250652,-1309.255485397,-1316.366417385,-1212.605921708 -gdb_131934,c1c(nc([nH]1)N)N(=O)=O,4.47396,1.13065,0.90395,7.7872,66.56,-0.2302,-0.063,0.1672,1175.3258,0.090831,-486.02109,-486.013578,-486.012634,-486.053462,27.57,-1264.48083572,-1271.320056311,-1278.430988299,-1174.164092859 -gdb_131935,c1c(nc(o1)N)N(=O)=O,4.65603,1.13127,0.91073,6.1283,61.8,-0.2428,-0.0784,0.1644,1153.0702,0.078064,-505.888985,-505.881668,-505.880723,-505.92126,26.567,-1193.85469777,-1199.927729872,-1206.445038346,-1110.214650669 -gdb_131936,c1c(c[nH]c1O)N(=O)=O,4.60747,1.06622,0.86585,5.9016,66,-0.221,-0.0616,0.1593,1205.2104,0.089739,-489.837245,-489.829691,-489.828747,-489.869577,27.892,-1309.991553454,-1316.805046176,-1323.9159781641,-1220.009900399 -gdb_131937,Cc1c[nH]cc1N(=O)=O,2.67763,1.61689,1.01438,6.0634,72.67,-0.2368,-0.0606,0.1763,1094.6582,0.113514,-453.91222,-453.904402,-453.903458,-453.944867,28.888,-1493.372273578,-1501.7978369211,-1510.094760919,-1390.473347758 -gdb_131938,Cc1cocc1N(=O)=O,2.69105,1.61275,1.01468,3.7464,67.59,-0.2557,-0.0794,0.1764,1079.1247,0.100782,-473.77382,-473.766185,-473.765241,-473.806478,27.633,-1418.7959664731,-1426.447811219,-1434.151739212,-1322.6415073851 -gdb_131939,c1c(c(c[nH]1)N(=O)=O)N,2.78098,1.62803,1.02807,5.9334,70.93,-0.2032,-0.0602,0.143,1059.5968,0.102665,-469.960879,-469.953357,-469.952413,-469.99289,28.797,-1375.302062665,-1383.024188419,-1390.728116412,-1278.381415088 -gdb_131940,c1c(c(co1)N(=O)=O)N,2.79708,1.62446,1.02898,3.7199,65.62,-0.2209,-0.0807,0.1401,1043.6781,0.089939,-489.821933,-489.814601,-489.813657,-489.853941,27.532,-1300.383135646,-1307.335935366,-1314.446867354,-1210.1981696751 -gdb_131941,Cn1ccc(c1)N(=O)=O,4.38773,1.09108,0.87872,6.7781,74.19,-0.2408,-0.0597,0.181,1247.949,0.113182,-453.904435,-453.896439,-453.895495,-453.938008,28.452,-1488.487116013,-1496.800982754,-1505.097906752,-1386.1692635271 -gdb_131942,Cn1cc(nc1)N(=O)=O,4.59563,1.10513,0.89595,7.8182,69.42,-0.2608,-0.0673,0.1934,1216.0729,0.10172,-469.959213,-469.95141,-469.950466,-469.992645,27.189,-1374.256632671,-1381.802428396,-1389.506356389,-1278.227675383 -gdb_131943,Cn1cccc1N(=O)=O,2.81157,1.66665,1.05323,4.7537,75.35,-0.2437,-0.0719,0.1718,1062.1159,0.113642,-453.902298,-453.89464,-453.893696,-453.934848,28.138,-1487.14612928,-1495.672094063,-1503.969018061,-1384.186335087 -gdb_131944,Cn1ccnc1N(=O)=O,2.84209,1.71377,1.07627,5.8145,70.42,-0.2594,-0.0839,0.1755,1030.7036,0.101966,-469.953809,-469.946288,-469.945344,-469.98647,27.012,-1370.865574035,-1378.588327298,-1386.292255291,-1274.352807308 -gdb_131945,Cn1cncc1N(=O)=O,2.84647,1.66457,1.05727,4.0547,69.63,-0.2647,-0.0849,0.1798,1041.0872,0.102277,-469.957651,-469.950142,-469.949198,-469.99017,26.891,-1373.276463613,-1381.0067469841,-1388.710674977,-1276.674590608 -gdb_131946,Cc1c(cn[nH]1)N(=O)=O,2.75975,1.6136,1.02463,4.8359,68.31,-0.2716,-0.0718,0.1997,1068.5462,0.102009,-469.95401,-469.946296,-469.945352,-469.986845,27.515,-1370.991703344,-1378.59334737,-1386.2972753631,-1274.588123183 -gdb_131947,Cc1c(cno1)N(=O)=O,2.80192,1.60291,1.02604,2.1401,64.6,-0.2912,-0.0891,0.2021,1053.3433,0.088281,-489.801414,-489.793703,-489.792759,-489.834711,26.787,-1287.5072784751,-1294.222252284,-1301.3331842721,-1198.1311716051 -gdb_131948,Cc1c(nno1)N(=O)=O,2.80099,1.6531,1.04623,3.9562,61.59,-0.3065,-0.0962,0.2103,1024.3618,0.075251,-505.837924,-505.830125,-505.829181,-505.87143,26.658,-1161.813460721,-1167.584033485,-1174.101969468,-1078.945877199 -gdb_131949,Cc1cn[nH]c1N(=O)=O,2.68885,1.66754,1.03577,2.2864,69.65,-0.2746,-0.0932,0.1814,1062.3351,0.101721,-469.949382,-469.94163,-469.940686,-469.98227,27.589,-1368.087591692,-1375.665390376,-1383.3693183691,-1271.717269508 -gdb_131950,Cc1cnoc1N(=O)=O,2.70846,1.68901,1.04696,4.3402,65.47,-0.2935,-0.1066,0.187,1042.0128,0.088208,-489.78982,-489.782122,-489.781177,-489.823054,26.764,-1280.2319391291,-1286.955070555,-1294.065375034,-1190.816299192 -gdb_131951,Cc1c(onn1)N(=O)=O,2.80757,1.66585,1.05227,2.5962,61.68,-0.3079,-0.1228,0.1851,1021.545,0.075468,-505.828453,-505.820734,-505.81979,-505.86206,26.31,-1155.870322982,-1161.691096466,-1168.2090324491,-1073.066117869 -gdb_131952,Cc1cc(n[nH]1)N(=O)=O,4.66209,1.07693,0.87965,6.9125,68.95,-0.2686,-0.0725,0.1961,1237.7704,0.10156,-469.949753,-469.941877,-469.940932,-469.983183,27.734,-1368.320397531,-1375.820385099,-1383.523685583,-1272.290185225 -gdb_131953,Cc1cc(no1)N(=O)=O,4.7967,1.07815,0.88514,5.4861,64.7,-0.2871,-0.0959,0.1912,1217.6999,0.088049,-489.794779,-489.787032,-489.786088,-489.828146,26.908,-1283.34375626,-1290.036139745,-1297.1470717331,-1194.01157502 -gdb_131954,Cc1c[nH]nc1N(=O)=O,2.70449,1.6661,1.03751,6.2011,68,-0.2684,-0.0733,0.1951,1062.1978,0.101884,-469.947091,-469.939434,-469.938489,-469.979889,27.6,-1366.649968573,-1374.287380612,-1381.990681096,-1270.223170579 -gdb_131955,Cc1conc1N(=O)=O,2.71279,1.65702,1.03521,4.8406,63.38,-0.2885,-0.0983,0.1902,1049.9283,0.088492,-489.788943,-489.781388,-489.780443,-489.821943,26.709,-1279.6816137361,-1286.494478949,-1293.6047834281,-1190.119136693 -gdb_131956,Cc1nc(no1)N(=O)=O,4.72708,1.13349,0.9195,5.2314,60.06,-0.3074,-0.1041,0.2033,1166.2808,0.076253,-505.853761,-505.84608,-505.845136,-505.887777,25.838,-1171.751320754,-1177.59593958,-1184.1138755631,-1089.203766822 -gdb_131957,Cc1c(c[nH]n1)N(=O)=O,2.77532,1.60636,1.02384,4.2433,68.13,-0.2785,-0.0736,0.2049,1069.6369,0.101961,-469.953415,-469.945779,-469.944835,-469.986023,27.592,-1370.618335489,-1378.268925217,-1385.97285321,-1274.072310785 -gdb_131958,Cc1c(n[nH]n1)N(=O)=O,2.80485,1.65259,1.04656,3.904,63.81,-0.295,-0.0884,0.2066,1038.4062,0.090173,-485.987737,-485.980228,-485.979284,-486.020486,26.453,-1243.551528043,-1250.392631161,-1257.503563149,-1153.471356075 -gdb_131959,Cc1cc(on1)N(=O)=O,4.77381,1.08718,0.89042,4.5157,66.17,-0.3008,-0.1073,0.1935,1213.8733,0.08808,-489.792417,-489.784757,-489.783813,-489.82536,26.907,-1281.861580002,-1288.60855677,-1295.719488758,-1192.263334946 -gdb_131960,Cc1nc(on1)N(=O)=O,4.70202,1.14271,0.92458,3.4679,60.99,-0.3171,-0.1208,0.1963,1163.1075,0.076305,-505.848706,-505.841165,-505.840221,-505.881891,25.871,-1168.579262759,-1174.511732845,-1181.0296688281,-1085.510248848 -gdb_131961,Cc1c(con1)N(=O)=O,2.77215,1.60083,1.02118,1.1757,63.78,-0.3003,-0.0937,0.2067,1057.5546,0.088567,-489.798143,-489.790627,-489.789682,-489.830742,26.745,-1285.454696536,-1292.2920346,-1299.4023390791,-1195.640588384 -gdb_131962,Cc1c(non1)N(=O)=O,2.80008,1.64218,1.04174,2.8074,59.68,-0.3187,-0.1169,0.2018,1029.0731,0.07613,-505.812511,-505.805057,-505.804113,-505.845418,25.952,-1145.866574504,-1151.853637873,-1158.371573856,-1062.623113091 -gdb_131963,Cn1cc(cn1)N(=O)=O,4.60336,1.08967,0.88603,5.2666,69.78,-0.2777,-0.073,0.2047,1223.7455,0.101779,-469.944784,-469.936974,-469.93603,-469.978376,27.114,-1365.20230531,-1372.743708472,-1380.4476364651,-1269.2737494621 -gdb_131964,Cn1cc(nn1)N(=O)=O,4.79525,1.1058,0.90375,6.7849,65.49,-0.2934,-0.0837,0.2097,1192.7068,0.089311,-485.975157,-485.967476,-485.966532,-486.008516,26.338,-1235.657464823,-1242.390636393,-1249.501568381,-1145.960073345 -gdb_131965,Cn1ccc(n1)N(=O)=O,4.33425,1.15085,0.91468,6.679,69.42,-0.2757,-0.0729,0.2028,1194.4875,0.101465,-469.94218,-469.934335,-469.933391,-469.976063,27.241,-1363.568271874,-1371.087712221,-1378.791640214,-1267.822321145 -gdb_131966,Cn1cnc(n1)N(=O)=O,4.5312,1.16387,0.93147,7.2675,64.55,-0.2867,-0.0815,0.2051,1164.6902,0.089987,-485.996811,-485.989191,-485.988247,-486.030246,26.041,-1249.245544709,-1256.016994328,-1263.127926316,-1159.595843915 -gdb_131967,Cn1ncc(n1)N(=O)=O,4.54718,1.14712,0.92143,4.6837,65.5,-0.2946,-0.0872,0.2074,1171.8604,0.089859,-485.981217,-485.973522,-485.972578,-486.015168,26.055,-1239.460169363,-1246.184555807,-1253.295487795,-1150.134263213 -gdb_131968,Cn1c(ccn1)N(=O)=O,2.90434,1.6577,1.06235,2.2392,69.74,-0.2782,-0.0913,0.1869,1038.2456,0.101942,-469.940117,-469.932598,-469.931654,-469.972685,26.987,-1362.273720807,-1369.997729088,-1377.701657081,-1265.702595743 -gdb_131969,Cn1c(ncn1)N(=O)=O,2.93502,1.70178,1.08451,3.3908,64.65,-0.2958,-0.103,0.1928,1008.1402,0.090305,-485.995177,-485.987772,-485.986827,-486.027915,25.875,-1248.220195003,-1255.126559057,-1262.236863536,-1158.133120436 -gdb_131970,Cn1nc(nn1)N(=O)=O,4.73829,1.16152,0.9384,5.7268,61,-0.3054,-0.0988,0.2066,1143.0941,0.077518,-502.012023,-502.004508,-502.003564,-502.045429,25.232,-1110.187040273,-1116.135198084,-1122.653134067,-1026.896515685 -gdb_131971,Cn1c(cnn1)N(=O)=O,2.93009,1.65423,1.06436,1.9065,65.06,-0.2925,-0.1061,0.1864,1020.0711,0.089771,-485.972258,-485.964843,-485.963898,-486.004803,26.097,-1233.838316232,-1240.738405196,-1247.848709675,-1143.630132428 -gdb_131972,c1c(c([nH]n1)N)N(=O)=O,2.88053,1.62664,1.04038,5.4935,66.43,-0.2384,-0.0657,0.1728,1031.9292,0.091104,-486.007816,-486.000453,-485.999509,-486.039728,27.496,-1256.151281254,-1263.084000686,-1270.194932674,-1165.545884253 -gdb_131973,c1c(c(on1)N)N(=O)=O,2.93941,1.61736,1.0433,3.4115,63.11,-0.2535,-0.0755,0.1781,1015.1939,0.077315,-505.863067,-505.855543,-505.854599,-505.895502,26.901,-1177.590919508,-1183.534057247,-1190.05199323,-1094.051273847 -gdb_131974,NC1=C(N=NO1)N(=O)=O,2.16619,1.81309,0.98699,1.5298,62.63,-0.2822,-0.1048,0.1774,1054.871,0.063464,-521.9231,-521.91476,-521.913816,-521.95665,28.618,-1066.657995961,-1071.199906103,-1077.124846081,-990.195396802 -gdb_131975,c1c(c([nH]n1)N(=O)=O)N,2.80151,1.68214,1.05177,3.2711,68.79,-0.2303,-0.0837,0.1467,1024.9433,0.090917,-486.001177,-485.993786,-485.992842,-486.033074,27.645,-1251.985249003,-1258.900398183,-1266.011330171,-1161.370439367 -gdb_131976,c1c(c(on1)N(=O)=O)N,2.82581,1.70273,1.06307,5.6196,64.96,-0.2504,-0.0961,0.1542,1004.765,0.077621,-505.843005,-505.835777,-505.834833,-505.874904,26.596,-1165.00183395,-1171.130714353,-1177.648650336,-1081.125843465 -gdb_131977,c1(c(onn1)N(=O)=O)N,2.93653,1.68306,1.07018,3.9749,61.39,-0.263,-0.1119,0.1511,983.2948,0.065,-521.884172,-521.876899,-521.875955,-521.916199,26.116,-1042.230325609,-1047.441787854,-1053.366727832,-964.812030243 -gdb_131978,c1c([nH]nc1N(=O)=O)N,4.72916,1.08754,0.88551,7.4915,65.63,-0.2386,-0.0699,0.1686,1196.3891,0.09063,-485.995567,-485.987912,-485.986968,-486.028238,27.715,-1248.464923513,-1255.214410317,-1262.325342305,-1158.335805843 -gdb_131979,c1c(onc1N(=O)=O)N,4.87143,1.09182,0.89247,6.628,61.63,-0.2482,-0.0899,0.1583,1174.0712,0.077215,-505.845642,-505.838177,-505.837233,-505.878211,26.985,-1166.656575183,-1172.636735953,-1179.1546719361,-1083.201015728 -gdb_131980,c1c(c(n[nH]1)N(=O)=O)N,2.81111,1.67844,1.05206,6.3907,66.92,-0.2235,-0.0723,0.1512,1026.7808,0.091128,-485.996072,-485.988779,-485.987835,-486.028031,27.409,-1248.781815558,-1255.75846062,-1262.869392608,-1158.20591148 -gdb_131981,c1c(c(no1)N(=O)=O)N,2.81919,1.66991,1.05028,5.2102,62.16,-0.2421,-0.0992,0.1429,1014.3636,0.077647,-505.836463,-505.82925,-505.828305,-505.868574,26.565,-1160.896670072,-1167.03496311,-1173.552271584,-1077.153711495 -gdb_131982,c1([nH]nc(n1)N(=O)=O)N,4.64518,1.15173,0.92381,7.9128,61.03,-0.2583,-0.0765,0.1818,1141.4183,0.079032,-502.057649,-502.050232,-502.049288,-502.090313,26.591,-1138.817765907,-1144.8274196,-1151.345355583,-1055.061629641 -gdb_131983,c1(nc(no1)N(=O)=O)N,4.79862,1.15223,0.92941,6.5665,56.81,-0.2765,-0.0961,0.1804,1121.4339,0.065607,-521.910118,-521.902755,-521.901811,-521.94306,25.927,-1058.511674123,-1063.666660558,-1069.591600536,-981.6675494919 -gdb_131984,c1c(n[nH]c1N(=O)=O)N,4.77339,1.08872,0.88741,3.5584,68,-0.2316,-0.0917,0.1399,1192.9313,0.090714,-485.999857,-485.992351,-485.991406,-486.032098,27.671,-1251.156937123,-1257.999922768,-1265.110227247,-1160.757990583 -gdb_131985,c1c(c(n[nH]1)N)N(=O)=O,2.89782,1.61838,1.03926,4.0562,66.44,-0.2292,-0.0708,0.1584,1033.4085,0.091239,-486.007985,-486.000675,-485.99973,-486.039867,27.491,-1256.257330275,-1263.223307684,-1270.333612163,-1165.633108004 -gdb_131986,c1(c(n[nH]n1)N(=O)=O)N,2.92866,1.6667,1.06294,4.2392,62.71,-0.246,-0.0853,0.1607,1001.7483,0.079455,-502.042129,-502.034969,-502.034025,-502.07399,26.363,-1129.078826227,-1135.249749733,-1141.767685716,-1044.818800234 -gdb_131987,c1c(noc1N(=O)=O)N,4.82438,1.10197,0.89786,5.3288,63.08,-0.2619,-0.1039,0.158,1170.7077,0.077433,-505.84253,-505.835169,-505.834225,-505.874883,26.71,-1164.703767175,-1170.749188881,-1177.267124864,-1081.112665776 -gdb_131988,c1(nc(on1)N(=O)=O)N,4.74925,1.1624,0.93438,4.4807,58.18,-0.2719,-0.1165,0.1553,1119.0153,0.065662,-521.901921,-521.894655,-521.893711,-521.934524,25.767,-1053.36798285,-1058.583837658,-1064.5087776361,-976.311132668 -gdb_131989,c1c(c(no1)N)N(=O)=O,2.89796,1.61205,1.03662,1.351,61.49,-0.2565,-0.0937,0.1628,1021.3011,0.077825,-505.852703,-505.845468,-505.844524,-505.884661,26.647,-1171.087416232,-1177.211904072,-1183.729840055,-1087.248448778 -gdb_131990,c1(c(non1)N(=O)=O)N,2.92441,1.65532,1.05807,3.5683,57.97,-0.2735,-0.1168,0.1566,992.6783,0.065376,-521.866339,-521.859193,-521.858249,-521.898383,25.865,-1031.039957612,-1036.3311135,-1042.256053478,-953.632329899 -gdb_131991,c1c(noc1N(=O)=O)O,4.88607,1.10144,0.89882,3.7993,58.6,-0.2918,-0.111,0.1808,1145.4027,0.065232,-525.71922,-525.712231,-525.711287,-525.751338,25.129,-1099.59657088,-1104.98687319,-1110.911813168,-1022.595568999 -gdb_131992,c1c(nncn1)N(=O)=O,4.22065,1.35908,1.02804,3.2513,61.25,-0.2753,-0.121,0.1543,1022.0419,0.066366,-484.774464,-484.767783,-484.766839,-484.807032,23.339,-1110.063421,-1115.646996082,-1121.57193606,-1033.240631675 -gdb_131993,c1c(ncnn1)N(=O)=O,4.30626,1.33011,1.01622,1.1613,60.99,-0.2737,-0.131,0.1427,1029.7012,0.066388,-484.77562,-484.768952,-484.768008,-484.808033,23.317,-1110.788821404,-1116.380554103,-1122.305494081,-1033.868768184 -gdb_131994,c1c(nnnn1)N(=O)=O,4.34366,1.34052,1.02438,2.1337,57.28,-0.2964,-0.1475,0.1489,1007.9917,0.052461,-500.763508,-500.756666,-500.755721,-500.796435,23.363,-954.584261052,-959.177626932,-964.508943396,-884.364121425 -gdb_131995,c1c(c(n[nH]1)O)N(=O)=O,2.95955,1.63409,1.0528,4.1508,61.87,-0.2589,-0.0882,0.1707,1005.9416,0.079291,-505.885048,-505.878235,-505.877291,-505.916603,25.341,-1191.384194837,-1197.773491475,-1204.291427458,-1107.292341256 -gdb_131996,c1(nc(on1)N(=O)=O)O,4.78179,1.16215,0.93493,2.8784,53.77,-0.3053,-0.1273,0.178,1095.2684,0.053433,-541.774447,-541.767537,-541.766593,-541.806833,24.118,-985.647839079,-990.198534347,-995.53047832,-915.192383577 -gdb_131997,c1cnnc(n1)N(=O)=O,4.22019,1.34964,1.08059,5.3638,61.34,-0.2752,-0.1094,0.1658,1007.9882,0.066219,-484.77182,-484.765119,-484.764175,-484.804119,23.368,-1108.404287204,-1113.975312106,-1119.900252084,-1031.412697958 -gdb_131998,c1nc(nnn1)N(=O)=O,4.36478,1.33301,1.09079,3.0929,57.16,-0.2942,-0.1349,0.1593,986.8345,0.05342,-500.792147,-500.785388,-500.784444,-500.824628,22.913,-972.555491303,-977.20094043,-982.532884403,-902.055482662 -gdb_131999,[NH2+]=C1NN=C([N-]1)N(=O)=O,4.64483,1.15167,0.92377,7.9122,61.03,-0.2583,-0.0765,0.1818,1141.4749,0.07903,-502.05765,-502.050234,-502.04929,-502.090314,26.589,-1138.818393416,-1144.828674618,-1151.346610601,-1055.06225715 -gdb_132000,c1([nH]nc(n1)N(=O)=O)O,4.70249,1.15156,0.92503,6.167,56.4,-0.2806,-0.0843,0.1963,1116.1343,0.06692,-521.935832,-521.928825,-521.927881,-521.968189,24.97,-1074.647440549,-1080.025820188,-1085.950760166,-997.436223153 -gdb_132001,N=C1ON=C(O1)N(=O)=O,4.69888,1.19975,0.95573,2.0151,55.39,-0.2943,-0.1317,0.1626,1080.8338,0.052551,-541.75257,-541.745656,-541.744712,-541.784979,24.157,-971.919824686,-976.4680099181,-981.7999538911,-901.478801891 -gdb_132002,c1(noc(=O)o1)N(=O)=O,4.76239,1.19324,0.95417,0.093,50.06,-0.3315,-0.1399,0.1916,1061.2827,0.04071,-561.657914,-561.651207,-561.650263,-561.690197,22.941,-924.793271277,-928.582798128,-933.321746096,-861.0107464811 -gdb_132003,CC1=C(F)C(=N)C=CN1,2.29389,1.83588,1.02629,6.208,79.11,-0.1913,-0.005,0.1863,1102.2028,0.124934,-442.071014,-442.062828,-442.061884,-442.103683,30.866,-1632.790340671,-1641.8741609551,-1650.7640809581,-1523.562986586 -gdb_132004,CC1=C(F)C(=N)C=CO1,2.33732,1.84204,1.03681,3.8255,74.57,-0.2202,-0.0277,0.1925,1079.141,0.112449,-461.937344,-461.929518,-461.928574,-461.969765,29.273,-1561.182151136,-1569.603321916,-1577.9002459141,-1458.536738952 -gdb_132005,CC1=C(F)C(=N)N=CN1,2.36332,1.84936,1.04427,6.6534,74.51,-0.2087,-0.014,0.1947,1071.0846,0.113438,-458.129784,-458.121799,-458.120855,-458.16237,29.625,-1521.064873257,-1529.3856425971,-1537.6825665951,-1418.1628098921 -gdb_132006,CC1=C(F)C(=N)N=CO1,2.40112,1.85907,1.05468,4.0802,70.08,-0.2359,-0.036,0.1999,1048.6995,0.100813,-477.998147,-477.990445,-477.989501,-478.030582,28.23,-1450.7324095191,-1458.3422111621,-1466.0461391551,-1354.473156428 -gdb_132007,Cc1c(c(=O)cc[nH]1)F,2.30662,1.8315,1.02746,7.2517,72.71,-0.2159,-0.0179,0.198,1082.7772,0.112802,-461.970576,-461.962583,-461.961639,-462.003205,29.749,-1582.0355302241,-1590.3519070011,-1598.648830999,-1479.520639912 -gdb_132008,Cc1c(c(=O)cco1)F,2.34792,1.83915,1.03798,4.7466,68.47,-0.2434,-0.0423,0.2011,1059.9966,0.10006,-481.834496,-481.826767,-481.825823,-481.866927,28.402,-1508.9150439991,-1516.5085304081,-1524.2124584011,-1413.013471038 -gdb_132009,Cc1c(c(=O)nco1)F,2.41179,1.86153,1.05753,5.5901,63.99,-0.261,-0.0524,0.2086,1029.0932,0.088313,-497.893085,-497.885477,-497.884533,-497.925564,27.379,-1397.0759974561,-1403.856232201,-1410.967164189,-1307.5819188941 -gdb_132010,Cc1c(=O)cc[nH]c1F,2.2979,1.81746,1.02115,5.4521,71.46,-0.2208,-0.0162,0.2046,1076.3746,0.112786,-461.976456,-461.968459,-461.967515,-462.009086,29.735,-1585.725283144,-1594.0391498851,-1602.336073883,-1483.2110203411 -gdb_132011,CC1=C(F)NC=NC1=N,2.3482,1.83637,1.03701,4.91,72.71,-0.212,-0.019,0.193,1065.0737,0.11349,-458.134619,-458.126655,-458.125711,-458.167126,29.603,-1524.098879272,-1532.4328263011,-1540.7297502991,-1421.147242696 -gdb_132012,CC1=C(F)OC=CC1=N,2.3302,1.83629,1.03347,2.5249,72.32,-0.2236,-0.0266,0.197,1071.5237,0.112818,-461.943993,-461.936265,-461.935321,-461.976284,29.028,-1565.354458477,-1573.837125139,-1582.134049137,-1462.627470123 -gdb_132013,Cc1c(=O)ccoc1F,2.33844,1.83696,1.03532,2.8149,66.79,-0.2434,-0.039,0.2044,1051.795,0.100315,-481.842136,-481.834428,-481.833484,-481.874673,28.192,-1513.709212759,-1521.315876857,-1529.01980485,-1417.874155752 -gdb_132014,CC1=C(F)OC=NC1=N,2.38813,1.85588,1.05103,2.1749,67.93,-0.2381,-0.0379,0.2001,1041.0241,0.101125,-478.004612,-477.996992,-477.996048,-478.03695,28.014,-1454.7892552041,-1462.450512585,-1470.154440578,-1358.46913374 -gdb_132015,Cc1c(=O)ncoc1F,2.3952,1.86054,1.05391,3.5407,62.43,-0.2625,-0.0505,0.212,1021.3132,0.088542,-497.900473,-497.892893,-497.891949,-497.933,27.187,-1401.712033948,-1408.509838945,-1415.6207709331,-1312.248075818 -gdb_132016,NC1=C(F)C(=N)C=CN1,2.30792,1.86807,1.03511,6.0081,75.76,-0.1885,-0.0041,0.1844,1069.1876,0.114451,-458.119086,-458.111271,-458.110327,-458.151097,30.31,-1514.351781975,-1522.779227845,-1531.076151843,-1411.088900935 -gdb_132017,NC1=C(F)C(=N)C=CO1,2.35438,1.87982,1.0465,4.4066,71.6,-0.2038,-0.0201,0.1837,1045.1258,0.101732,-477.987541,-477.979954,-477.97901,-478.019469,29.095,-1444.077049065,-1451.7590142431,-1459.462942236,-1347.499648911 -gdb_132018,NC1=C(F)C(=N)N=CN1,2.37736,1.88253,1.05313,6.7559,71.32,-0.201,-0.0136,0.1874,1038.1121,0.102828,-474.1777,-474.170014,-474.16907,-474.209758,29.186,-1402.528423157,-1410.147637435,-1417.851565428,-1305.672409007 -gdb_132019,NC1=C(F)C(=N)N=CO1,2.41833,1.89715,1.06436,5.0131,67.35,-0.2141,-0.0309,0.1832,1014.8455,0.090066,-494.048374,-494.040895,-494.039951,-494.080354,28.076,-1333.646132718,-1340.506688615,-1347.617620603,-1243.478736999 -gdb_132020,c1c[nH]c(c(c1=O)F)N,2.31884,1.86685,1.03653,7.288,69.39,-0.2109,-0.0132,0.1978,1049.3449,0.102189,-478.019237,-478.011559,-478.010615,-478.051186,29.366,-1463.966574329,-1471.591436188,-1479.295364181,-1367.402351864 -gdb_132021,c1coc(c(c1=O)F)N,2.36116,1.88124,1.04801,5.6033,65.59,-0.224,-0.0309,0.1931,1025.387,0.089343,-497.886249,-497.878775,-497.877831,-497.91812,28.269,-1392.7863459321,-1399.6506668831,-1406.761598871,-1302.910741898 -gdb_132022,c1nc(=O)c(c(o1)N)F,2.42538,1.90442,1.06768,6.7136,61.37,-0.2347,-0.0416,0.1931,994.5466,0.077531,-513.945423,-513.938045,-513.937101,-513.977377,27.319,-1281.314392154,-1287.349773716,-1293.867709699,-1197.8682453341 -gdb_132023,NC1=C(F)NC=CC1=N,2.34666,1.83383,1.03062,4.1866,75.58,-0.1769,-0.0025,0.1744,1064.212,0.114214,-458.125405,-458.117537,-458.116593,-458.157387,30.63,-1518.317011346,-1526.7111992391,-1535.008123237,-1415.035932545 -gdb_132024,c1c[nH]c(c(c1=O)N)F,2.36375,1.82915,1.03243,5.0866,69.83,-0.1946,-0.0141,0.1804,1044.1974,0.102188,-478.025552,-478.017957,-478.017012,-478.057339,29.4,-1467.929293664,-1475.6062387701,-1483.309539254,-1371.263414741 -gdb_132025,NC1=C(F)NC=NC1=N,2.41206,1.85082,1.04848,4.442,71.09,-0.1898,-0.0122,0.1777,1032.9707,0.102713,-474.18382,-474.17615,-474.175206,-474.215742,29.415,-1406.368778237,-1413.998032659,-1421.701960652,-1309.427422863 -gdb_132026,c1[nH]c(c(c(=O)n1)N)F,2.42919,1.8507,1.05167,5.847,65.47,-0.2076,-0.0239,0.1837,1012.799,0.090509,-494.081547,-494.07411,-494.073166,-494.113344,28.252,-1354.462488775,-1361.34940005,-1368.460332038,-1264.180258909 -gdb_132027,NC1=C(F)OC=CC1=N,2.39322,1.8502,1.04476,2.1351,70.64,-0.1984,-0.0255,0.1729,1039.6331,0.102057,-477.992298,-477.98487,-477.983926,-478.024011,28.831,-1447.062109378,-1454.843848487,-1462.54777648,-1350.349794789 -gdb_132028,c1coc(c(c1=O)N)F,2.407,1.8482,1.04673,2.4893,65.19,-0.2142,-0.0389,0.1753,1019.8529,0.089697,-497.890255,-497.882945,-497.882001,-497.921932,27.895,-1395.3001469861,-1402.267379413,-1409.378311401,-1305.302806206 -gdb_132029,NC1=C(F)OC=NC1=N,2.45496,1.86975,1.06271,1.8563,66.26,-0.2095,-0.0356,0.174,1009.1358,0.090365,-494.052561,-494.045233,-494.044289,-494.084314,27.833,-1336.2735129011,-1343.228822657,-1350.339754645,-1245.963672639 -gdb_132030,c1nc(=O)c(c(o1)F)N,2.46888,1.87178,1.06599,3.4012,60.88,-0.2257,-0.0497,0.176,989.2564,0.077891,-513.948257,-513.941044,-513.9401,-513.980002,26.927,-1283.0927526601,-1289.231673207,-1295.7496091901,-1199.515456459 -gdb_132031,OC1=C(F)C(=N)C=CN1,2.31953,1.88211,1.03902,5.2196,70.49,-0.1925,-0.0061,0.1864,1046.4002,0.10181,-477.998676,-477.99102,-477.990075,-478.030606,29.396,-1451.06436178,-1458.7030288371,-1466.406329321,-1354.488216644 -gdb_132032,OC1=C(F)NC=CC1=N,2.35521,1.83441,1.03122,5.6943,70.82,-0.1881,-0.0054,0.1827,1048.7232,0.101244,-477.9912,-477.983259,-477.982315,-478.023565,29.815,-1446.373104496,-1453.832931488,-1461.5368594811,-1350.069925775 -gdb_132033,FC1=C(F)C(=N)C=CN1,2.3266,1.83516,1.02593,6.06,67,-0.2028,-0.0149,0.188,1033.2925,0.089048,-502.012889,-502.005418,-502.004474,-502.04486,28.005,-1363.423317295,-1370.2895207731,-1377.4004527611,-1273.6456046651 -gdb_132034,FC1=C(F)C(=N)C=CO1,2.37297,1.85139,1.03999,4.1198,62.39,-0.2315,-0.0377,0.1938,1008.6642,0.076999,-521.879336,-521.872379,-521.871435,-521.910943,26.082,-1291.888546313,-1298.1887366731,-1304.7066726561,-1208.61998454 -gdb_132035,OC1=C(F)C(=N)N=CO1,2.43155,1.89822,1.06602,5.4127,62.62,-0.2265,-0.0398,0.1867,996.1457,0.077246,-513.920665,-513.913268,-513.912324,-513.952726,27.084,-1265.778524332,-1271.801983223,-1278.319919206,-1182.3995209751 -gdb_132036,FC1=C(F)C(=N)N=CO1,2.43522,1.86797,1.0571,3.4274,58.13,-0.2464,-0.0495,0.1969,978.6299,0.065295,-537.938492,-537.931644,-537.9307,-537.970158,25.062,-1180.405297373,-1185.884705961,-1191.809645939,-1103.551132598 -gdb_132037,c1c[nH]c(c(c1=O)F)O,2.33048,1.87915,1.04031,6.1857,64.44,-0.2181,-0.016,0.2021,1026.8535,0.089752,-497.898779,-497.891383,-497.890439,-497.930525,28.187,-1400.6490337021,-1407.562300355,-1414.673232343,-1310.694991043 -gdb_132038,c1c[nH]c(c(c1=O)O)F,2.36774,1.83028,1.0323,6.6606,64.95,-0.2103,-0.0171,0.1932,1029.3013,0.089315,-497.891378,-497.883818,-497.882874,-497.923262,28.602,-1396.004839593,-1402.81519477,-1409.926126758,-1306.1373931761 -gdb_132039,c1coc(c(c1=O)F)F,2.38193,1.84906,1.04097,4.187,56.74,-0.2569,-0.0519,0.205,989.7019,0.064644,-541.776407,-541.76957,-541.768625,-541.807971,25.17,-1239.570610947,-1245.0575496431,-1250.9818621121,-1163.01263042 -gdb_132040,c1nc(=O)c(c(o1)O)F,2.43944,1.90439,1.06948,6.5011,56.88,-0.2507,-0.0521,0.1986,976.2019,0.064893,-533.816894,-533.809698,-533.808753,-533.848815,26.094,-1212.9322263881,-1218.193261844,-1224.117574313,-1136.202935904 -gdb_132041,c1nc(=O)c(c(o1)F)F,2.44453,1.87098,1.05982,4.2713,52.56,-0.2735,-0.0641,0.2094,959.3036,0.052827,-557.833494,-557.826763,-557.825818,-557.865145,24.174,-1126.789045886,-1131.4533202831,-1136.7846367471,-1056.663032609 -gdb_132042,CC1=C(F)C(=N)NC=C1,2.30147,1.83178,1.02645,4.6468,78.92,-0.1921,-0.0223,0.1698,1103.0644,0.124866,-442.077119,-442.069046,-442.068102,-442.109798,30.631,-1636.621283116,-1645.7760119171,-1654.6659319201,-1527.4002041211 -gdb_132043,CC1=C(F)C(=N)NC=N1,2.36486,1.85214,1.04537,3.681,74.48,-0.215,-0.0326,0.1824,1070.8734,0.113439,-458.134533,-458.126694,-458.12575,-458.167003,29.309,-1524.044913498,-1532.457299152,-1540.75422315,-1421.0700590891 -gdb_132044,CC1=C(F)C(=N)OC=C1,2.34533,1.83211,1.03519,4.0591,74.81,-0.2124,-0.0412,0.1712,1081.3521,0.112024,-461.944961,-461.937062,-461.936118,-461.97753,29.488,-1565.961887189,-1574.3372498121,-1582.6341738101,-1463.4093463371 -gdb_132045,CC1=C(F)C(=N)OC=N1,2.40145,1.85722,1.0541,2.3394,70.41,-0.2344,-0.0528,0.1816,1049.7955,0.100415,-478.003799,-477.996065,-477.995121,-478.036268,28.389,-1454.279090387,-1461.868811742,-1469.572739735,-1358.0411726021 -gdb_132046,Cc1cc[nH]c(=O)c1F,2.32219,1.82656,1.0289,4.929,72.74,-0.2145,-0.0324,0.1821,1082.6904,0.112988,-461.985925,-461.978051,-461.977107,-462.018617,29.312,-1591.6671658651,-1600.058216213,-1608.355140211,-1489.1918086201 -gdb_132047,Cc1c(c(=O)[nH]cn1)F,2.38307,1.84911,1.04794,3.2957,68.44,-0.2388,-0.0433,0.1955,1050.591,0.101449,-478.041888,-478.034226,-478.033282,-478.074337,28.095,-1478.180280688,-1485.815182691,-1493.519110684,-1381.9298127231 -gdb_132048,Cc1ccoc(=O)c1F,2.35702,1.83722,1.0391,5.1949,68.86,-0.2343,-0.0543,0.18,1060.8257,0.099839,-481.848809,-481.841045,-481.840101,-481.881397,28.462,-1517.8965803161,-1525.4681039101,-1533.1720319031,-1422.093526268 -gdb_132049,Cc1c(c(=O)ocn1)F,2.41211,1.86279,1.05794,3.2602,64.57,-0.258,-0.0664,0.1916,1029.4828,0.088205,-497.906609,-497.899012,-497.898067,-497.939057,27.398,-1405.5624291721,-1412.3495665161,-1419.4598709951,-1316.048897831 -gdb_132050,Cc1c(cc[nH]c1=O)F,2.30312,1.81839,1.02248,3.5724,72.26,-0.2179,-0.0326,0.1854,1074.593,0.113127,-461.99353,-461.985721,-461.984777,-462.026055,29.205,-1596.4393718101,-1604.8712102431,-1613.168134241,-1493.8592205621 -gdb_132051,CC1=C(F)C=COC1=N,2.32152,1.82334,1.02766,2.6607,73.78,-0.2144,-0.0416,0.1728,1074.0911,0.112159,-461.951626,-461.943807,-461.942863,-461.984017,29.411,-1570.144234674,-1578.5697980171,-1586.866722015,-1467.4799972201 -gdb_132052,Cc1c(ccoc1=O)F,2.3292,1.83206,1.03196,3.4134,68.33,-0.2374,-0.0526,0.1848,1053.3086,0.09996,-481.856526,-481.84881,-481.847866,-481.889,28.394,-1522.739067269,-1530.3407112951,-1538.0446392881,-1426.8644771951 -gdb_132053,CC1=C(F)N=CNC1=N,2.35465,1.84848,1.04214,3.6646,73.06,-0.2162,-0.0371,0.1791,1061.492,0.113903,-458.145711,-458.138006,-458.137062,-458.177982,28.973,-1531.0592091,-1539.5556809601,-1547.8526049581,-1427.9594804 -gdb_132054,Cc1c(=O)[nH]cnc1F,2.36865,1.85079,1.04563,2.3748,67.52,-0.2408,-0.0458,0.195,1040.6674,0.101819,-478.054261,-478.046651,-478.045707,-478.086767,27.795,-1485.944449545,-1493.611982016,-1501.315910009,-1389.729749593 -gdb_132055,CC1=C(F)N=COC1=N,2.38425,1.85718,1.05071,1.4537,69.03,-0.2349,-0.0556,0.1794,1040.635,0.100804,-478.014601,-478.006965,-478.006021,-478.046946,28.111,-1461.0574426051,-1468.708659842,-1476.412587835,-1364.741713704 -gdb_132056,Cc1c(ncoc1=O)F,2.38909,1.86712,1.05485,1.3153,63.66,-0.2598,-0.0666,0.1932,1020.3302,0.088555,-497.918807,-497.911252,-497.910308,-497.951282,27.151,-1413.2167839541,-1420.030276676,-1427.141208664,-1323.720195356 -gdb_132057,NC1=C(F)C(=N)NC=C1,2.31826,1.86977,1.03603,4.9993,76.02,-0.1811,-0.0123,0.1688,1067.9471,0.114248,-458.128201,-458.120451,-458.119507,-458.160095,30.516,-1520.07152651,-1528.539760465,-1536.836684463,-1416.735226917 -gdb_132058,NC1=C(F)C(=N)NC=N1,2.38439,1.89226,1.05575,3.784,71.92,-0.1944,-0.023,0.1714,1035.503,0.102913,-474.190211,-474.182681,-474.181737,-474.222002,29.184,-1410.379188256,-1418.096293938,-1425.800221931,-1313.355629203 -gdb_132059,NC1=C(F)C(=N)OC=C1,2.36076,1.87091,1.04466,4.9787,72.22,-0.1964,-0.0294,0.167,1046.2935,0.101344,-477.996715,-477.989099,-477.988154,-478.028653,29.409,-1449.833816631,-1457.497584048,-1465.200884532,-1353.262691567 -gdb_132060,NC1=C(F)C(=N)OC=N1,2.41758,1.89887,1.06416,3.3733,68.22,-0.2081,-0.0407,0.1674,1014.6564,0.089801,-494.059967,-494.052493,-494.051549,-494.091856,28.346,-1340.920844555,-1347.7845379971,-1354.895469985,-1250.696345517 -gdb_132061,c1c[nH]c(=O)c(c1N)F,2.33768,1.86783,1.03908,5.5683,69.91,-0.2029,-0.0199,0.1831,1046.8324,0.10239,-478.038587,-478.031067,-478.030123,-478.070339,29.225,-1476.108873479,-1483.83288176,-1491.536809753,-1379.421031741 -gdb_132062,c1[nH]c(=O)c(c(n1)N)F,2.39878,1.89396,1.05888,3.9695,65.87,-0.2152,-0.03,0.1852,1014.4452,0.090933,-494.099833,-494.092476,-494.091532,-494.13154,28.013,-1365.937118349,-1372.874230344,-1379.985162332,-1275.598412673 -gdb_132063,c1coc(=O)c(c1N)F,2.36962,1.88097,1.04921,6.3968,66.25,-0.2174,-0.0388,0.1786,1024.9105,0.089206,-497.903137,-497.895668,-497.894723,-497.934962,28.459,-1403.3837179241,-1410.25117642,-1417.361480899,-1313.479248476 -gdb_132064,c1nc(c(c(=O)o1)F)N,2.42149,1.911,1.06838,4.7998,62.26,-0.2291,-0.049,0.1801,993.585,0.077555,-513.966301,-513.958877,-513.957933,-513.998202,27.509,-1294.4155250561,-1300.4220412041,-1306.9399771871,-1210.936120259 -gdb_132065,c1c[nH]c(=O)c(c1F)N,2.36703,1.83424,1.03445,2.7354,70.58,-0.1916,-0.0198,0.1718,1041.8723,0.102511,-478.044067,-478.03665,-478.035706,-478.0757,29.022,-1479.547622799,-1487.3362645071,-1495.0401925,-1382.78510749 -gdb_132066,NC1=C(F)C=COC1=N,2.38725,1.83991,1.04012,1.8363,72.28,-0.1904,-0.0293,0.1611,1041.0363,0.101421,-478.002274,-477.99476,-477.993816,-478.034054,29.285,-1453.322139162,-1461.049912497,-1468.75384049,-1356.6518676761 -gdb_132067,c1coc(=O)c(c1F)N,2.39988,1.84611,1.04449,2.9971,66.8,-0.2068,-0.0415,0.1653,1020.3261,0.089309,-497.905903,-497.898548,-497.897603,-497.937605,28.195,-1405.1194078181,-1412.0584023401,-1419.168706819,-1315.137754763 -gdb_132068,NC1=C(F)N=CNC1=N,2.42048,1.86649,1.05489,3.1379,71.9,-0.1902,-0.0237,0.1665,1028.5394,0.103129,-474.196654,-474.189275,-474.188331,-474.228262,28.887,-1414.422228743,-1422.234088284,-1429.938016277,-1317.283835543 -gdb_132069,c1[nH]c(=O)c(c(n1)F)N,2.43838,1.86605,1.05815,1.7065,66.35,-0.2066,-0.0332,0.1734,1007.9683,0.091142,-494.104094,-494.096883,-494.095939,-494.135652,27.656,-1368.610934198,-1375.639662507,-1382.750594495,-1278.178729681 -gdb_132070,NC1=C(F)N=COC1=N,2.45661,1.87271,1.06371,1.1697,68,-0.2053,-0.0433,0.1619,1007.5674,0.09001,-494.064654,-494.057333,-494.056388,-494.096348,28.029,-1343.861979238,-1350.8216815571,-1357.9319860361,-1253.515115945 -gdb_132071,c1nc(c(c(=O)o1)N)F,2.4671,1.88005,1.06806,1.3618,62.59,-0.222,-0.0557,0.1662,987.2305,0.077837,-513.967469,-513.960286,-513.959341,-513.999117,26.985,-1295.1484555681,-1301.306201385,-1307.823509859,-1211.510290994 -gdb_132072,[O-]C1=C(F)C=CNC1=[NH2+],2.40827,1.80953,1.03425,7.1138,73.9,-0.1748,-0.0275,0.1474,1044.8575,0.101884,-478.012664,-478.005208,-478.004264,-478.044361,29.119,-1459.841957672,-1467.6061265291,-1475.310054522,-1363.1196029391 -gdb_132073,FC1=C(F)C(=N)NC=C1,2.32981,1.83459,1.02638,5.4,67.29,-0.2022,-0.032,0.1702,1032.3084,0.089269,-502.021589,-502.014405,-502.013461,-502.053254,27.587,-1368.882645595,-1375.9289441561,-1383.039876144,-1278.912915211 -gdb_132074,FC1=C(F)C(=N)NC=N1,2.40107,1.86328,1.04913,5.0363,62.7,-0.224,-0.0457,0.1783,998.6537,0.078126,-518.082453,-518.075536,-518.074592,-518.113996,26.021,-1258.471182027,-1264.7958452381,-1271.3137812211,-1174.8022695121 -gdb_132075,OC1=C(F)C=COC1=N,2.40581,1.85257,1.04663,2.9867,67.26,-0.208,-0.0396,0.1684,1019.9168,0.089331,-497.879187,-497.872071,-497.871127,-497.910726,27.473,-1388.3548773741,-1395.443846547,-1402.554778535,-1298.270940352 -gdb_132076,FC1=C(F)C(=N)OC=C1,2.36906,1.83636,1.03448,4.0733,63.31,-0.2224,-0.0509,0.1715,1010.9339,0.076344,-521.887936,-521.880881,-521.879937,-521.919657,26.465,-1297.285123713,-1303.5238181911,-1310.0417541741,-1214.0880979661 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-gdb_132081,c1[nH]c(=O)c(c(n1)F)F,2.41822,1.86153,1.05183,3.9927,57.08,-0.2489,-0.056,0.1929,978.4064,0.066182,-537.990124,-537.983413,-537.982469,-538.02156,24.756,-1212.8048420611,-1218.3702193821,-1224.2951593601,-1135.8063502161 -gdb_132082,c1coc(=O)c(c1F)F,2.38088,1.84262,1.03872,4.5062,57.8,-0.246,-0.0638,0.1822,990.3756,0.064304,-541.792032,-541.785168,-541.784224,-541.823617,25.354,-1249.375439072,-1254.8454350251,-1260.770375003,-1172.8306362341 -gdb_132083,c1nc(c(c(=O)o1)F)O,2.43545,1.91208,1.07113,4.485,57.8,-0.2482,-0.064,0.1842,974.932,0.06555,-533.838705,-533.831772,-533.830828,-533.870307,25.555,-1226.6188251871,-1232.04489551,-1237.969835488,-1149.6893593321 -gdb_132084,c1nc(c(c(=O)o1)F)F,2.44262,1.87658,1.06125,2.5617,53.45,-0.2686,-0.0789,0.1897,957.9133,0.052893,-557.852936,-557.846258,-557.845314,-557.884461,24.103,-1138.9890758641,-1143.6866082381,-1149.0185522111,-1068.783996453 -gdb_132085,CC1=C(F)C=CC(=N)O1,2.94938,1.42551,0.96679,2.259,75.66,-0.2097,-0.0522,0.1574,1135.1585,0.111704,-461.946663,-461.938758,-461.937814,-461.979215,29.636,-1567.0299075071,-1575.4015050761,-1583.698429074,-1464.4666990021 -gdb_132086,Cc1c(ccc(=O)[nH]1)F,2.9839,1.37559,0.94711,3.3048,73.59,-0.211,-0.0451,0.1658,1146.4369,0.112813,-461.986302,-461.978495,-461.97755,-462.018747,29.349,-1591.9037367581,-1600.3368302091,-1608.633126698,-1489.2733847901 -gdb_132087,Cc1c(ccc(=O)o1)F,2.97887,1.41944,0.96712,3.2776,70.21,-0.2305,-0.0648,0.1657,1114.9179,0.099511,-481.850899,-481.843168,-481.842224,-481.883345,28.619,-1519.2080741261,-1526.8003055171,-1534.50423351,-1423.3159138001 -gdb_132088,CC1=C(F)C=NC(=N)N1,3.01868,1.41066,0.96719,3.7078,74.77,-0.2034,-0.0564,0.147,1133.3447,0.113187,-458.132629,-458.124686,-458.123742,-458.16543,29.464,-1522.850136362,-1531.1972610801,-1539.494185078,-1420.0829874321 -gdb_132089,CC1=C(F)C=NC(=N)O1,3.00941,1.45671,0.98759,3.2292,71.05,-0.2285,-0.0738,0.1547,1101.6776,0.099949,-477.995206,-477.987373,-477.986429,-478.028151,28.539,-1448.88690555,-1456.4145035141,-1464.118431507,-1352.947682049 -gdb_132090,Cc1c(cnc(=O)[nH]1)F,3.03466,1.40651,0.96687,5.5036,68.9,-0.2317,-0.0649,0.1668,1112.7397,0.10097,-478.035148,-478.027422,-478.026478,-478.067779,28.309,-1473.950870028,-1481.5456114551,-1489.249539448,-1377.814608701 -gdb_132091,Cc1c(cnc(=O)o1)F,3.02652,1.44884,0.98579,4.7922,65.64,-0.254,-0.085,0.169,1083.2354,0.087483,-497.899223,-497.891524,-497.89058,-497.931991,27.723,-1400.9276476981,-1407.6507791241,-1414.761711112,-1311.614919237 -gdb_132092,CC1=C(F)N=CC(=N)N1,3.01516,1.42002,0.97122,2.2179,76.4,-0.2005,-0.0613,0.1391,1131.4602,0.113072,-458.130091,-458.122222,-458.121278,-458.162651,29.491,-1521.25751852,-1529.6510789041,-1537.9480029021,-1418.339139921 -gdb_132093,CC1=C(F)N=CC(=N)O1,3.00044,1.46945,0.99246,0.6415,72.51,-0.2246,-0.0803,0.1443,1098.7716,0.099903,-477.991405,-477.983661,-477.982716,-478.023987,28.531,-1446.501743841,-1454.085190106,-1461.78849059,-1350.334734573 -gdb_132094,Cc1c(ncc(=O)[nH]1)F,3.03119,1.41613,0.97105,3.8557,70.43,-0.2242,-0.0697,0.1545,1110.2562,0.100952,-478.033924,-478.026268,-478.025324,-478.06635,28.308,-1473.1827990121,-1480.8214660691,-1488.5253940621,-1376.91789834 -gdb_132095,Cc1c(ncc(=O)o1)F,3.01921,1.46341,0.99173,2.4312,67.1,-0.2449,-0.0916,0.1534,1079.0287,0.087628,-497.896612,-497.889034,-497.88809,-497.929034,27.583,-1399.2892216991,-1406.088281714,-1413.199213702,-1309.759375124 -gdb_132096,CC1=C(F)NC(=N)C=N1,3.01274,1.42559,0.97353,1.2147,76.34,-0.2056,-0.052,0.1536,1137.5792,0.112995,-458.128493,-458.120589,-458.119645,-458.1611,29.537,-1520.254759138,-1528.626356707,-1536.923280705,-1417.365873462 -gdb_132097,CC1=C(F)NC(=N)N=C1,3.04811,1.41645,0.9729,3.4833,74.73,-0.2094,-0.0457,0.1638,1137.292,0.113345,-458.138982,-458.13098,-458.130035,-458.172202,29.274,-1526.836701039,-1535.1468027261,-1543.4430992151,-1424.3324783801 -gdb_132098,Cc1ccc(=O)[nH]c1F,3.01679,1.37906,0.95202,3.5921,73.26,-0.215,-0.0366,0.1783,1151.837,0.112858,-461.989524,-461.981665,-461.980721,-462.022191,29.277,-1593.925570756,-1602.3260337391,-1610.6229577371,-1491.434525786 -gdb_132099,Cc1c([nH]c(=O)cn1)F,3.02785,1.42003,0.9725,2.978,70.2,-0.2283,-0.0611,0.1672,1116.8931,0.100787,-478.031605,-478.02389,-478.022946,-478.064121,28.429,-1471.727605641,-1479.329249667,-1487.03317766,-1375.519180779 -gdb_132100,CC1=C(F)OC(=N)C=C1,3.0104,1.42741,0.97414,2.9286,75.31,-0.2119,-0.0445,0.1674,1139.5159,0.112046,-461.95216,-461.944275,-461.94333,-461.984773,29.396,-1570.4793244801,-1578.863472229,-1587.1597687181,-1467.954394024 -gdb_132101,CC1=C(F)OC(=N)C=N1,3.01522,1.47215,0.99529,1.6764,71.86,-0.2279,-0.069,0.159,1104.4304,0.099997,-477.995142,-477.987381,-477.986437,-478.027714,28.515,-1448.846744974,-1456.4195235861,-1464.1234515791,-1352.673460616 -gdb_132102,CC1=C(F)OC(=N)N=C1,3.07654,1.45847,0.99555,4.1684,70.55,-0.233,-0.0647,0.1684,1105.0764,0.100344,-478.004151,-477.996295,-477.99535,-478.037339,28.241,-1454.499973555,-1462.013138812,-1469.716439296,-1358.713234741 -gdb_132103,Cc1ccc(=O)oc1F,3.04697,1.4175,0.97328,4.5285,69.64,-0.2326,-0.0584,0.1742,1120.4773,0.099801,-481.857191,-481.849426,-481.848482,-481.889838,28.445,-1523.1563607541,-1530.727256839,-1538.431184832,-1427.390329737 -gdb_132104,Cc1c(oc(=O)cn1)F,3.05242,1.46284,0.99502,2.8123,66.58,-0.2471,-0.0848,0.1623,1085.2886,0.087677,-497.897428,-497.889803,-497.888859,-497.929975,27.587,-1399.8012690431,-1406.570836135,-1413.6817681231,-1310.349861093 -gdb_132105,Cc1cnc(=O)oc1F,3.11553,1.43708,0.98949,5.1567,65.18,-0.2567,-0.0776,0.179,1089.9751,0.087394,-497.909473,-497.90148,-497.900536,-497.943817,27.867,-1407.3596149481,-1413.898258728,-1421.009190716,-1319.035840671 -gdb_132106,NC1=C(F)C=CC(=N)O1,3.06752,1.4284,0.97537,3.4589,74,-0.19,-0.0374,0.1526,1102.124,0.10079,-477.998851,-477.99116,-477.990216,-478.030922,29.637,-1451.1741758551,-1458.790880097,-1466.49480809,-1354.686509488 -gdb_132107,c1cc(=O)[nH]c(c1F)N,3.10179,1.37875,0.95561,4.3245,71.17,-0.1966,-0.0323,0.1643,1113.1046,0.101953,-478.03613,-478.028567,-478.027623,-478.068,29.255,-1474.5670838661,-1482.2641092601,-1489.968037253,-1377.95328819 -gdb_132108,c1cc(=O)oc(c1F)N,3.10871,1.41843,0.97451,4.0597,68.71,-0.2051,-0.0475,0.1575,1082.6715,0.088514,-497.906047,-497.898498,-497.897554,-497.937975,28.818,-1405.2097691141,-1412.0270268901,-1419.137958878,-1315.369933093 -gdb_132109,NC1=C(F)C=NC(=N)O1,3.14489,1.46141,0.99803,4.4302,69.13,-0.2083,-0.051,0.1573,1066.6868,0.089061,-494.053424,-494.045726,-494.044782,-494.085817,28.725,-1336.815053168,-1343.538184594,-1350.649116582,-1246.906818666 -gdb_132110,c1c(c([nH]c(=O)n1)N)F,3.17025,1.41008,0.97659,6.8581,66.33,-0.2167,-0.0453,0.1715,1077.9642,0.090141,-494.088673,-494.081197,-494.080253,-494.120598,28.355,-1358.934117909,-1365.796556333,-1372.907488321,-1268.732209195 -gdb_132111,c1c(c(oc(=O)n1)N)F,3.17042,1.44139,0.9909,6.2646,63.73,-0.2279,-0.0594,0.1685,1052.4703,0.075825,-513.960834,-513.952732,-513.951788,-513.994336,28.583,-1290.984933353,-1296.565998399,-1303.083934382,-1208.510170465 -gdb_132112,NC1=C(F)N=CC(=N)N1,3.13396,1.4251,0.98079,3.3688,74.41,-0.1884,-0.0487,0.1397,1097.5673,0.102224,-474.180197,-474.172587,-474.171643,-474.212138,29.39,-1404.09531313,-1411.7622180921,-1419.466146085,-1307.165880427 -gdb_132113,NC1=C(F)N=CC(=N)O1,3.11258,1.47254,1.00038,4.2163,71.41,-0.2023,-0.0625,0.1397,1065.8567,0.088903,-494.047281,-494.039758,-494.038814,-494.079263,28.624,-1332.960265381,-1339.793210882,-1346.90414287,-1242.79412468 -gdb_132114,c1c(=O)[nH]c(c(n1)F)N,3.15703,1.41931,0.98014,5.0935,68.54,-0.2075,-0.0564,0.1511,1076.671,0.090039,-494.084457,-494.077063,-494.076119,-494.116221,28.28,-1356.288539965,-1363.2024341271,-1370.313366115,-1265.985602302 -gdb_132115,c1c(=O)oc(c(n1)F)N,3.15985,1.46176,0.9998,4.2222,66.37,-0.2162,-0.0733,0.1429,1046.3998,0.076484,-513.952659,-513.945234,-513.94429,-513.984522,27.939,-1285.8550472781,-1291.8609359171,-1298.3788719,-1202.351797139 -gdb_132116,NC1=C(F)NC(=N)C=N1,3.04328,1.44053,0.97895,2.1261,74.01,-0.1834,-0.0532,0.1302,1105.2859,0.10193,-474.173475,-474.165668,-474.164724,-474.205779,29.533,-1399.877197632,-1407.420483321,-1415.124411314,-1303.175550696 -gdb_132117,NC1=C(F)NC(=N)N=C1,3.0798,1.42724,0.97814,4.0404,71.36,-0.1977,-0.0464,0.1513,1105.7974,0.102326,-474.179319,-474.171496,-474.170552,-474.211827,29.16,-1403.544360228,-1411.077605773,-1418.781533766,-1306.970725128 -gdb_132118,c1cc(=O)[nH]c(c1N)F,3.05195,1.38996,0.95684,4.171,70.24,-0.197,-0.037,0.16,1119.6261,0.101945,-478.031448,-478.023794,-478.02285,-478.06351,29.145,-1471.629086728,-1479.269008803,-1486.972936796,-1375.13577278 -gdb_132119,c1c(=O)[nH]c(c(n1)N)F,3.06249,1.43533,0.97843,3.6379,68.01,-0.2014,-0.0611,0.1403,1083.9838,0.08988,-494.077949,-494.070432,-494.069488,-494.109937,28.33,-1352.204711393,-1359.041421948,-1366.152353936,-1262.042335746 -gdb_132120,NC1=C(F)OC(=N)C=C1,3.036,1.44117,0.97936,3.3697,72.06,-0.1973,-0.0448,0.1525,1107.3989,0.101147,-477.993888,-477.986194,-477.98525,-478.026063,29.197,-1448.0598486881,-1455.674670403,-1463.378598396,-1351.637443257 -gdb_132121,NC1=C(F)OC(=N)C=N1,3.03911,1.49027,1.00121,2.3561,69.49,-0.2019,-0.0696,0.1323,1072.0082,0.089046,-494.04027,-494.03265,-494.031706,-494.072496,28.433,-1328.5607997821,-1335.33287691,-1342.443808898,-1238.547771277 -gdb_132122,NC1=C(F)OC(=N)N=C1,3.10237,1.47271,1.00176,4.3955,67.33,-0.2179,-0.0652,0.1527,1073.0531,0.089385,-494.044835,-494.037189,-494.036245,-494.077374,28.062,-1331.425378367,-1338.181140261,-1345.292072249,-1241.608760179 -gdb_132123,c1cc(=O)oc(c1N)F,3.07889,1.43088,0.9789,4.8387,66.68,-0.2132,-0.0586,0.1546,1087.9808,0.088892,-497.899164,-497.891619,-497.890674,-497.931241,28.255,-1400.890624667,-1407.710392479,-1414.820696958,-1311.144287487 -gdb_132124,c1c(=O)oc(c(n1)N)F,3.0859,1.48005,1.00146,3.6907,64.66,-0.2168,-0.0846,0.1322,1052.3526,0.076728,-513.943383,-513.93595,-513.935006,-513.975424,27.513,-1280.0342737941,-1286.0351423611,-1292.5530783441,-1196.642720257 -gdb_132125,c1c(c(oc(=O)n1)F)N,3.129,1.45706,0.99657,5.6024,62.25,-0.2337,-0.0778,0.1559,1056.9812,0.076648,-513.950215,-513.942579,-513.941635,-513.982723,27.577,-1284.321415282,-1290.194899522,-1296.712835505,-1201.222908448 -gdb_132126,OC1=C(F)NC(=N)C=C1,3.0457,1.40159,0.95987,2.0343,71.49,-0.184,-0.0343,0.1496,1117.6556,0.101345,-478.002227,-477.994545,-477.993601,-478.034261,29.496,-1453.292646239,-1460.914998062,-1468.618926055,-1356.7817620391 -gdb_132127,OC1=C(F)C=CC(=N)O1,3.05617,1.43541,0.97669,1.4827,68.64,-0.2033,-0.0466,0.1567,1083.8257,0.088313,-497.872711,-497.865254,-497.86431,-497.904677,28.335,-1384.2911290901,-1391.1661176941,-1398.277049682,-1294.4751384111 -gdb_132128,FC1=C(F)C=CC(=N)O1,3.02329,1.42975,0.9707,1.2711,63.84,-0.2196,-0.0589,0.1607,1067.0968,0.076162,-521.889869,-521.882818,-521.881873,-521.921646,26.493,-1298.49809861,-1304.7393031241,-1311.2566115981,-1215.3362133671 -gdb_132129,c1cc(=O)[nH]c(c1O)F,3.0656,1.39572,0.95907,3.4845,65.64,-0.2056,-0.0423,0.1634,1096.3435,0.089269,-497.907771,-497.90035,-497.899406,-497.939591,28.255,-1406.2915946301,-1413.189173558,-1420.300105546,-1316.383987637 -gdb_132130,c1cc(=O)oc(c1F)O,3.09427,1.42543,0.97588,1.7871,63.44,-0.2214,-0.0595,0.1619,1064.6755,0.076282,-517.779509,-517.772301,-517.771357,-517.811264,27.195,-1338.076973767,-1344.219659368,-1350.737595351,-1254.8661428221 -gdb_132131,c1cc(=O)oc(c1F)F,3.06267,1.41917,0.96979,3.0891,58.66,-0.2402,-0.0733,0.1669,1048.2072,0.06393,-541.794699,-541.787811,-541.786867,-541.826342,25.54,-1251.0490055751,-1256.5039413121,-1262.4288812901,-1174.540598259 -gdb_132132,OC1=C(F)C=NC(=N)N1,3.18342,1.41907,0.98153,3.9993,66.96,-0.2042,-0.0466,0.1576,1077.1827,0.090288,-494.062059,-494.054756,-494.053812,-494.093966,27.717,-1342.233593383,-1349.204590864,-1356.315522852,-1252.0203895071 -gdb_132133,FC1=C(F)C=NC(=N)N1,3.06602,1.41884,0.96997,1.9346,63.09,-0.2165,-0.0611,0.1554,1064.6475,0.077523,-518.074872,-518.067801,-518.066857,-518.106739,26.374,-1253.7140362981,-1259.9420631231,-1266.4599991061,-1170.248436699 -gdb_132134,OC1=C(F)C=NC(=N)O1,3.12094,1.47115,0.99984,1.8717,64.06,-0.2249,-0.0656,0.1593,1048.6602,0.076988,-513.925639,-513.91842,-513.917476,-513.957717,26.85,-1268.8997540981,-1275.034909591,-1281.552845574,-1185.5314183941 -gdb_132135,FC1=C(F)C=NC(=N)O1,3.07023,1.45568,0.98748,2.4825,59.7,-0.2421,-0.0798,0.1623,1036.3489,0.06407,-537.937882,-537.930876,-537.929932,-537.969905,25.624,-1180.022516883,-1185.4027790491,-1191.327719027,-1103.3923728211 -gdb_132136,OC1=C(F)C=NC(=O)O1,3.01549,1.207,0.86198,1.5131,59.98,-0.253,-0.0695,0.1835,1170.9776,0.063899,-533.84994,-533.841851,-533.840907,-533.883636,27.819,-1233.668888802,-1238.369558721,-1244.294498699,-1158.0534267931 -gdb_132137,c1c(c(oc(=O)n1)F)F,3.11071,1.44056,0.9846,3.3044,54.67,-0.265,-0.0939,0.1711,1019.7545,0.051562,-557.844319,-557.837288,-557.836344,-557.87633,25.063,-1133.5818308111,-1138.057852508,-1143.3897964811,-1063.6817207741 -gdb_132138,FC1=C(F)N=CC(=N)N1,3.05828,1.42795,0.97344,0.9791,64.48,-0.2122,-0.0684,0.1439,1063.5164,0.077348,-518.071091,-518.064081,-518.063137,-518.10277,26.464,-1251.341424769,-1257.607729643,-1264.125665626,-1167.757853478 -gdb_132139,OC1=C(F)N=CC(=N)O1,3.09739,1.48049,1.0017,3.2886,65.77,-0.217,-0.0728,0.1442,1047.8272,0.076381,-513.919747,-513.912447,-513.911503,-513.951653,27.313,-1265.2024710701,-1271.2867983341,-1277.804734317,-1181.726203818 -gdb_132140,FC1=C(F)N=CC(=N)O1,3.05702,1.47537,0.99511,1.173,60.57,-0.2354,-0.0858,0.1496,1031.2093,0.064326,-537.936423,-537.929545,-537.928601,-537.968133,25.424,-1179.106981252,-1184.56756457,-1190.492504548,-1102.280426873 -gdb_132141,c1c(=O)oc(c(n1)F)O,3.13942,1.47044,1.0014,2.0755,60.88,-0.2345,-0.0872,0.1473,1028.5983,0.064291,-533.824229,-533.817196,-533.816251,-533.855893,26.197,-1217.535004903,-1222.898324326,-1228.822636795,-1140.6444446061 -gdb_132142,c1c(=O)oc(c(n1)F)F,3.09778,1.46517,0.9947,0.9854,55.71,-0.2552,-0.1018,0.1533,1012.3046,0.052025,-557.838652,-557.831945,-557.831001,-557.870209,24.494,-1130.0257373081,-1134.7050719211,-1140.0370158941,-1059.8407381851 -gdb_132143,CC1=CC(=N)C(F)=CN1,3.1622,1.31289,0.93312,6.0157,78.91,-0.1926,-0.0062,0.1864,1190.0156,0.125008,-442.073451,-442.065308,-442.064364,-442.106054,30.854,-1634.319580104,-1643.4303832751,-1652.3203032781,-1525.050810425 -gdb_132144,CC1=CC(=N)C(F)=CO1,3.2017,1.33168,0.94602,3.4276,74.3,-0.2225,-0.0283,0.1942,1163.1982,0.11257,-461.939827,-461.93207,-461.931126,-461.972149,29.226,-1562.740255983,-1571.2047248841,-1579.5016488821,-1460.032720408 -gdb_132145,Cc1cc(=O)c(c[nH]1)F,3.15947,1.31605,0.93448,7.4125,72.78,-0.2168,-0.0185,0.1983,1171.6398,0.112743,-461.96971,-461.961746,-461.960802,-462.002299,29.772,-1581.4921074301,-1589.826681968,-1598.1236059661,-1478.952116758 -gdb_132146,Cc1cc(=O)c(co1)F,3.19593,1.335,0.94719,5.0116,68.45,-0.2435,-0.0426,0.2009,1145.2223,0.100036,-481.833647,-481.825961,-481.825017,-481.866018,28.405,-1508.3822888581,-1516.002758154,-1523.7066861471,-1412.443065357 -gdb_132147,Cc1c[nH]c(cc1=O)F,3.22062,1.30321,0.93306,5.4969,71.58,-0.2223,-0.0138,0.2085,1161.2901,0.112662,-461.976785,-461.968861,-461.967917,-462.009231,29.769,-1585.931733605,-1594.2914085031,-1602.5883325011,-1483.302009146 -gdb_132148,CC1=CNC(F)=NC1=N,3.23859,1.36152,0.96417,5.0464,72.37,-0.2172,-0.0157,0.2015,1135.3374,0.113688,-458.143877,-458.13606,-458.135116,-458.176223,29.438,-1529.908357594,-1538.334548446,-1546.631472444,-1426.855692069 -gdb_132149,Cc1c[nH]c(nc1=O)F,3.28134,1.36161,0.96798,6.7074,66.75,-0.2447,-0.0284,0.2164,1115.5481,0.101295,-478.041267,-478.033582,-478.032638,-478.073628,28.435,-1477.790597599,-1485.4110668951,-1493.1149948881,-1381.484908842 -gdb_132150,CC1=COC(F)=CC1=N,3.22569,1.32457,0.9444,1.4029,72.34,-0.2263,-0.0226,0.2037,1154.4478,0.112791,-461.945168,-461.937509,-461.936565,-461.977371,29.016,-1566.0917815521,-1574.6177463351,-1582.914670333,-1463.309572406 -gdb_132151,Cc1coc(cc1=O)F,3.25415,1.32631,0.94773,2.9818,66.91,-0.2439,-0.0371,0.2067,1134.2081,0.100256,-481.842885,-481.835266,-481.834321,-481.875195,28.208,-1514.1792170001,-1521.841729399,-1529.545029883,-1418.20171545 -gdb_132152,CC1=COC(F)=NC1=N,3.26705,1.38555,0.97875,2.7419,67.6,-0.2464,-0.0326,0.2138,1109.3061,0.101266,-478.011016,-478.003501,-478.002557,-478.043232,27.872,-1458.80782284,-1466.5349686661,-1474.2388966591,-1362.4111452781 -gdb_132153,Cc1coc(nc1=O)F,3.31042,1.38543,0.98256,4.6133,62.18,-0.2649,-0.0491,0.2158,1089.7862,0.088692,-497.906173,-497.898707,-497.897763,-497.938508,27.054,-1405.2888352481,-1412.158176271,-1419.269108259,-1315.70439539 -gdb_132154,CC1=NC(=N)C(F)=CN1,3.18362,1.37048,0.96382,6.7299,74.02,-0.2094,-0.0128,0.1967,1144.2816,0.113119,-458.130879,-458.122821,-458.121877,-458.163805,29.826,-1521.751995612,-1530.026956795,-1538.323880793,-1419.063285307 -gdb_132155,CC1=NC(=N)C(F)=CO1,3.21472,1.39004,0.9763,4.285,69.53,-0.2382,-0.0347,0.2035,1118.8941,0.100545,-477.999052,-477.991311,-477.990367,-478.031657,28.393,-1451.300305164,-1458.885633956,-1466.589561949,-1355.147728603 -gdb_132156,Cc1nc(=O)c(co1)F,3.24631,1.3909,0.97962,5.3766,63.73,-0.2596,-0.0518,0.2077,1099.9978,0.088028,-497.893781,-497.886115,-497.88517,-497.926489,27.553,-1397.51274372,-1404.256582943,-1411.3668874221,-1308.162364719 -gdb_132157,NC1=CC(=N)C(F)=CN1,3.19426,1.32913,0.94063,6.0203,75.5,-0.1918,-0.005,0.1869,1151.0026,0.114583,-458.122502,-458.114771,-458.113827,-458.154454,30.253,-1516.495352719,-1524.9755093451,-1533.272433343,-1413.195448648 -gdb_132158,NC1=CC(=N)C(F)=CO1,3.23832,1.3529,0.95505,4.5024,71.13,-0.2099,-0.0186,0.1913,1122.3939,0.101777,-477.991729,-477.984178,-477.983234,-478.023639,29.141,-1446.705056757,-1454.409612259,-1462.113540252,-1350.116361441 -gdb_132159,c1c(=O)c(c[nH]c1N)F,3.18996,1.33333,0.94198,7.6977,69.37,-0.2148,-0.0128,0.202,1132.4644,0.102087,-478.019446,-478.01178,-478.010836,-478.051421,29.468,-1464.0977237101,-1471.730115677,-1479.43404367,-1367.549816479 -gdb_132160,c1c(=O)c(coc1N)F,3.23007,1.3586,0.95701,6.2036,65.35,-0.2339,-0.0288,0.2051,1103.438,0.08925,-497.887269,-497.879804,-497.87886,-497.919157,28.379,-1393.4264051121,-1400.296373644,-1407.407305632,-1303.561468731 -gdb_132161,NC1=CNC(F)=CC1=N,3.28555,1.31449,0.93975,3.7119,75.17,-0.1803,0.0021,0.1824,1142.7586,0.114167,-458.128584,-458.12079,-458.119846,-458.160541,30.617,-1520.311862457,-1528.752486016,-1537.049410014,-1417.015095931 -gdb_132162,c1c(=O)c(c[nH]c1F)N,3.31444,1.31828,0.94402,5.2098,69.52,-0.1973,-0.0111,0.1863,1121.3229,0.102088,-478.028554,-478.02102,-478.020076,-478.060308,29.433,-1469.813075682,-1477.5282988371,-1485.23222683,-1373.126488962 -gdb_132163,NC1=CNC(F)=NC1=N,3.32805,1.37851,0.97566,4.786,70.22,-0.1948,-0.007,0.1878,1095.6881,0.102941,-474.195608,-474.188086,-474.187142,-474.227418,29.259,-1413.765854329,-1421.487980083,-1429.191908076,-1316.754217947 -gdb_132164,c1c(c(=O)nc([nH]1)F)N,3.36943,1.38129,0.98054,6.5602,64.7,-0.2112,-0.0217,0.1896,1075.0551,0.090662,-494.092965,-494.085638,-494.084694,-494.124673,28.178,-1361.627386537,-1368.583323802,-1375.6942557901,-1271.28930837 -gdb_132165,NC1=COC(F)=CC1=N,3.33021,1.33673,0.95471,1.3098,70.11,-0.2056,-0.02,0.1855,1115.662,0.102009,-477.996356,-477.98899,-477.988046,-478.028046,28.843,-1449.6085409,-1457.4291855671,-1465.13311356,-1352.881793604 -gdb_132166,c1c(=O)c(coc1F)N,3.36058,1.34059,0.95912,2.9086,64.77,-0.2205,-0.0348,0.1858,1094.4237,0.08962,-497.894133,-497.886886,-497.885941,-497.925767,27.939,-1397.733626888,-1404.740392382,-1411.850696861,-1307.709303221 -gdb_132167,NC1=COC(F)=NC1=N,3.36731,1.40171,0.99064,2.9067,65.31,-0.2181,-0.0278,0.1904,1069.9099,0.090504,-494.061969,-494.054749,-494.053805,-494.093638,27.725,-1342.177117573,-1349.200198301,-1356.311130289,-1251.814566555 -gdb_132168,c1c(c(=O)nc(o1)F)N,3.41105,1.40412,0.99556,4.7226,60.03,-0.2329,-0.0448,0.1881,1049.5528,0.078019,-513.95715,-513.950036,-513.949092,-513.98881,26.85,-1288.673190197,-1294.874234135,-1301.392170118,-1205.042555731 -gdb_132169,NC1=[NH+]C(=N)C(F)=C[N-]1,3.22436,1.39372,0.97402,3.4529,70.88,-0.2048,-0.0233,0.1815,1102.2651,0.103214,-474.19946,-474.192001,-474.191056,-474.231256,28.876,-1416.183018997,-1423.944677818,-1431.647978302,-1319.162597489 -gdb_132170,NC1=NC(=N)C(F)=CO1,3.24591,1.42146,0.98897,5.5293,66.03,-0.2311,-0.0221,0.209,1075.5856,0.090148,-494.058836,-494.051405,-494.050461,-494.09077,28.196,-1340.211131876,-1347.101808205,-1354.212740193,-1250.014870743 -gdb_132171,c1c(c(=O)nc(o1)N)F,3.27207,1.42563,0.99326,6.4967,60.32,-0.2505,-0.0364,0.2141,1055.5089,0.077574,-513.955298,-513.947896,-513.946952,-513.987295,27.46,-1287.511043529,-1293.531364875,-1300.049300858,-1204.091879596 -gdb_132172,OC1=CC(=N)C(F)=CN1,3.20764,1.32957,0.94168,6.2286,71.17,-0.2013,-0.0138,0.1875,1127.4981,0.101572,-477.996217,-477.988595,-477.987651,-478.028161,29.381,-1449.521317149,-1457.181319512,-1464.885247505,-1352.953957139 -gdb_132173,OC1=CNC(F)=CC1=N,3.21937,1.32042,0.93637,5.2692,70.6,-0.1909,-0.0018,0.1891,1126.9642,0.101182,-477.993916,-477.986064,-477.98512,-478.026226,29.782,-1448.07741894,-1455.5930942331,-1463.297022226,-1351.739727224 -gdb_132174,FC1=CC(=N)C(F)=CN1,3.2196,1.30401,0.9281,5.1628,66.49,-0.2055,-0.0162,0.1893,1106.7651,0.089206,-502.022276,-502.014917,-502.013972,-502.054174,27.874,-1369.313744278,-1376.2502287641,-1383.3605332431,-1279.490223491 -gdb_132175,FC1=CC(=N)C(F)=CO1,3.26102,1.32746,0.94342,2.5059,61.89,-0.236,-0.0376,0.1984,1079.5378,0.077157,-521.88809,-521.881236,-521.880292,-521.91962,25.95,-1297.3817600991,-1303.746583886,-1310.2645198691,-1214.064880133 -gdb_132176,c1c(=O)c(c[nH]c1F)O,3.23956,1.32334,0.93954,6.707,64.82,-0.2131,-0.0151,0.198,1106.7957,0.089166,-497.893987,-497.886474,-497.88553,-497.925883,28.62,-1397.642010574,-1404.481858674,-1411.592790662,-1307.782094265 -gdb_132177,c1c(=O)c(coc1F)F,3.25714,1.33111,0.94494,3.4953,56.45,-0.2577,-0.0512,0.2065,1061.4832,0.064663,-541.781905,-541.775142,-541.774198,-541.813434,25.105,-1243.0206554291,-1248.554029791,-1254.478969769,-1166.4407120871 -gdb_132178,OC1=NC(=N)C(F)=CN1,3.22877,1.40284,0.97794,5.5215,65.61,-0.2149,-0.0158,0.1991,1077.3183,0.090682,-494.070983,-494.063697,-494.062752,-494.102796,27.801,-1347.833483699,-1354.815148833,-1361.925453312,-1257.561293977 -gdb_132179,FC1=NC(=N)C(F)=CN1,3.25102,1.36462,0.96117,5.5143,61.87,-0.2257,-0.0262,0.1994,1062.0442,0.07787,-518.084974,-518.0779,-518.076956,-518.116744,26.493,-1260.053132216,-1266.279276514,-1272.797212497,-1176.526664244 -gdb_132180,OC1=NC(=N)C(F)=CO1,3.26975,1.4201,0.99009,4.9275,61.46,-0.2439,-0.0341,0.2097,1054.1514,0.077934,-513.931591,-513.924549,-513.923605,-513.963299,26.475,-1272.6346876661,-1278.880912252,-1285.398848235,-1189.034173632 -gdb_132181,FC1=NC(=N)C(F)=CO1,3.28188,1.38959,0.97624,2.7713,57.4,-0.2559,-0.0457,0.2102,1036.3,0.065531,-537.949523,-537.942805,-537.941861,-537.981089,24.832,-1187.327349152,-1192.8883339101,-1198.8132738881,-1110.410433477 -gdb_132182,c1c(c(=O)nc(o1)O)F,3.2887,1.42899,0.99615,4.058,55.64,-0.2657,-0.0499,0.2158,1032.5349,0.065904,-533.831511,-533.82469,-533.823746,-533.863111,25.241,-1222.104525441,-1227.600876772,-1233.52581675,-1145.173804568 -gdb_132183,c1c(c(=O)nc(o1)F)F,3.31439,1.39124,0.97992,4.4818,51.88,-0.2797,-0.0639,0.2157,1017.2884,0.053069,-557.843763,-557.837149,-557.836204,-557.875327,23.963,-1133.232935807,-1137.970628757,-1143.301945221,-1063.052329247 -gdb_132184,CC1=CC(=N)C=C(F)O1,1.96084,1.79754,0.94331,2.3342,73.97,-0.2241,-0.0212,0.2029,1163.9998,0.112448,-461.948479,-461.940759,-461.939815,-461.980804,29.132,-1568.1694638511,-1576.6571505851,-1584.9540745831,-1465.463810803 -gdb_132185,CC1=CC(=N)N=C(F)N1,1.95428,1.83521,0.95206,5.8157,73.49,-0.2162,-0.016,0.2001,1154.2447,0.113382,-458.145451,-458.137535,-458.136591,-458.178007,29.559,-1530.89605676,-1539.2601242211,-1547.5570482191,-1427.9751681251 -gdb_132186,CC1=CC(=N)N=C(F)O1,2.0205,1.85811,0.97381,3.6828,69.29,-0.2437,-0.0313,0.2124,1121.5687,0.100951,-478.014815,-478.00725,-478.006306,-478.047138,27.955,-1461.191729531,-1468.887499907,-1476.5914279001,-1364.862195432 -gdb_132187,Cc1cc(=O)cc([nH]1)F,1.86666,1.80555,0.92308,6.2155,72.04,-0.2197,-0.0149,0.2048,1176.3716,0.112475,-461.977471,-461.96953,-461.968586,-462.010001,29.825,-1586.3622047791,-1594.7112120241,-1603.0081360221,-1483.785191076 -gdb_132188,Cc1cc(=O)cc(o1)F,1.97064,1.79266,0.94423,3.9755,67.9,-0.239,-0.0358,0.2031,1142.9075,0.100021,-481.845841,-481.838229,-481.837285,-481.87816,28.259,-1516.0341336041,-1523.7010385661,-1531.4049665591,-1420.062279635 -gdb_132189,Cc1cc(=O)nc([nH]1)F,1.94859,1.84334,0.95288,7.5417,67.21,-0.2414,-0.0292,0.2122,1134.1496,0.101105,-478.042739,-478.035017,-478.034073,-478.075216,28.493,-1478.714290847,-1486.31154231,-1494.015470303,-1382.4813931341 -gdb_132190,Cc1cc(=O)nc(o1)F,2.02541,1.85725,0.97471,5.5986,63.22,-0.2606,-0.0479,0.2127,1101.5951,0.088439,-497.910072,-497.902594,-497.90165,-497.942455,27.095,-1407.7354928391,-1414.597303754,-1421.708235742,-1318.1811734131 -gdb_132191,CC1=NC(=N)C=C(F)N1,1.96483,1.81302,0.94852,5.6906,73.36,-0.2121,-0.017,0.1951,1154.4714,0.112849,-458.138316,-458.130229,-458.129284,-458.171222,29.908,-1526.418780045,-1534.675543467,-1542.971839956,-1423.71751956 -gdb_132192,CC1=NC(=N)C=C(F)O1,2.00896,1.85388,0.96995,3.3919,69.15,-0.2383,-0.0334,0.2049,1121.9182,0.100538,-478.010775,-478.003099,-478.002155,-478.043294,28.257,-1458.6565931711,-1466.2827100481,-1473.986638041,-1362.450050836 -gdb_132193,CC1=NC(=N)N=C(F)N1,2.00756,1.88525,0.97818,6.2989,68.62,-0.2374,-0.0307,0.2067,1113.6665,0.101393,-474.200812,-474.192954,-474.19201,-474.233765,28.573,-1417.031411165,-1424.542693895,-1432.246621888,-1320.73701757 -gdb_132194,CC1=NC(=N)N=C(F)O1,1.99322,1.98264,1.00012,3.8707,64.59,-0.2656,-0.0446,0.2209,1082.0973,0.088924,-494.072497,-494.064976,-494.064032,-494.105093,27.072,-1348.783532325,-1355.617732844,-1362.728664832,-1259.00268215 -gdb_132195,Cc1nc(=O)cc(o1)F,2.00837,1.85598,0.97039,4.3268,63.32,-0.2572,-0.0457,0.2115,1102.5769,0.087986,-497.906703,-497.899099,-497.898155,-497.939331,27.411,-1405.6214150181,-1412.404159799,-1419.515091787,-1316.220835297 -gdb_132196,Cc1nc(=O)nc(o1)F,2.00383,1.97895,1.00184,5.5753,58.62,-0.2791,-0.0595,0.2195,1062.3293,0.076375,-513.969217,-513.961751,-513.960806,-514.002029,26.237,-1296.2453413,-1302.2255020701,-1308.7428105441,-1213.337597202 -gdb_132197,NC1=CC(=N)C=C(F)N1,1.89518,1.82026,0.93062,4.7929,75.2,-0.195,0.0034,0.1983,1160.5287,0.114304,-458.126858,-458.119147,-458.118203,-458.158854,30.22,-1519.2287819231,-1527.721488729,-1536.018412727,-1415.956488248 -gdb_132198,NC1=CC(=N)C=C(F)O1,2.00679,1.80953,0.95239,3.433,70.91,-0.2104,-0.0077,0.2026,1126.3889,0.101659,-477.999563,-477.992035,-477.99109,-478.031531,29.015,-1451.6209622631,-1459.339950472,-1467.043250956,-1355.068662469 -gdb_132199,NC1=CC(=N)N=C(F)N1,1.96653,1.87158,0.96094,6.2424,70.43,-0.2084,-0.0011,0.2072,1117.0144,0.102857,-474.19488,-474.18732,-474.186376,-474.226881,29.056,-1413.309027777,-1421.007308189,-1428.711236182,-1316.417245614 -gdb_132200,NC1=CC(=N)N=C(F)O1,2.05119,1.88671,0.98357,4.9189,66.44,-0.2223,-0.0142,0.208,1083.721,0.090183,-494.06666,-494.059303,-494.058359,-494.098589,27.856,-1345.120762292,-1352.057874287,-1359.168806275,-1254.921363614 -gdb_132201,c1c(=O)cc([nH]c1N)F,1.90244,1.81713,0.9311,6.5343,68.86,-0.2164,-0.0053,0.2111,1139.4724,0.101842,-478.027095,-478.019459,-478.018514,-478.059089,29.45,-1468.897540051,-1476.548757288,-1484.252057772,-1372.361555491 -gdb_132202,c1c(=O)cc(oc1N)F,2.01706,1.80601,0.95354,5.1597,64.95,-0.2302,-0.0194,0.2108,1104.8035,0.089229,-497.898622,-497.891214,-497.89027,-497.930522,28.198,-1400.5505147891,-1407.456251334,-1414.567183322,-1310.693108516 -gdb_132203,c1c([nH]c(nc1=O)F)N,1.95908,1.88293,0.96159,8.2058,64.21,-0.2337,-0.013,0.2207,1096.8109,0.090385,-494.093369,-494.085902,-494.084958,-494.125374,28.243,-1361.880900173,-1368.748986178,-1375.859918166,-1271.7291921791 -gdb_132204,c1c(oc(nc1=O)F)N,2.05697,1.88627,0.98455,6.9174,60.5,-0.2462,-0.0277,0.2185,1063.3717,0.077645,-513.964099,-513.956829,-513.955885,-513.996023,27.096,-1293.0337502381,-1299.136902772,-1305.654838755,-1209.568778148 -gdb_132205,NC1=[NH+]C(=N)C=C(F)[N-]1,2.01684,1.84605,0.96443,3.4181,70.43,-0.2059,-0.0162,0.1897,1110.7698,0.103137,-474.213705,-474.206268,-474.205324,-474.24553,28.917,-1425.121884702,-1432.8973487211,-1440.601276714,-1328.119660955 -gdb_132206,NC1=NC(=N)C=C(F)O1,2.0768,1.86064,0.9818,4.6856,65.83,-0.2297,-0.0099,0.2198,1082.3201,0.090154,-494.070402,-494.063024,-494.06208,-494.102326,28.019,-1347.46890097,-1354.392835276,-1361.503767264,-1257.266364747 -gdb_132207,NC1=NC(=N)N=C(F)N1,2.0351,1.92238,0.99006,6.845,65.56,-0.2301,-0.0105,0.2196,1074.1971,0.091167,-490.25848,-490.251052,-490.250108,-490.290588,28.031,-1304.614428833,-1311.50636018,-1318.617292168,-1214.1671641 -gdb_132208,NC1=NC(=N)N=C(F)O1,2.05675,1.99513,1.01307,5.207,61.47,-0.2475,-0.0203,0.2272,1041.9522,0.078482,-510.132938,-510.125671,-510.124727,-510.164956,26.927,-1238.10663245,-1244.211040002,-1250.728975985,-1154.34045604 -gdb_132209,c1c(=O)nc(oc1F)N,2.08264,1.85998,0.98278,5.4633,60.08,-0.2471,-0.0249,0.2221,1062.085,0.07754,-513.967726,-513.960378,-513.959434,-513.999729,27.272,-1295.309725381,-1301.363932213,-1307.881868196,-1211.894326502 -gdb_132210,c1(nc(=O)nc(o1)F)N,2.07497,1.98668,1.01503,7.0609,55.58,-0.2679,-0.0333,0.2345,1021.668,0.065742,-530.031972,-530.024601,-530.023657,-530.06437,26.239,-1187.020497251,-1192.171091123,-1198.096031101,-1110.230338394 -gdb_132211,OC1=CC(=N)C=C(F)N1,1.89508,1.82523,0.93162,4.9643,70.82,-0.2052,-0.0063,0.1988,1138.8353,0.101361,-478.000132,-477.992546,-477.991602,-478.032103,29.304,-1451.9780148841,-1459.6606075711,-1467.3645355641,-1355.4275976171 -gdb_132212,FC1=CC(=N)C=C(F)N1,1.86245,1.82102,0.92075,4.0204,66.07,-0.2086,-0.0047,0.2039,1120.0529,0.088678,-502.025686,-502.018151,-502.017206,-502.058075,28.027,-1371.4535499681,-1378.2795928701,-1385.389897349,-1281.9381361 -gdb_132213,FC1=CC(=N)C=C(F)O1,1.9693,1.81433,0.94432,1.7019,61.71,-0.2369,-0.0268,0.2101,1086.3634,0.077022,-521.895169,-521.888328,-521.887384,-521.926761,25.866,-1301.8238963101,-1308.1968777141,-1314.714813697,-1218.5459219021 -gdb_132214,OC1=CC(=N)N=C(F)N1,1.96841,1.87384,0.96176,5.8631,65.98,-0.2204,-0.0105,0.2099,1095.6417,0.089815,-494.067297,-494.059822,-494.058878,-494.099306,28.212,-1345.520485525,-1352.3835514581,-1359.4944834461,-1255.371287567 -gdb_132215,OC1=NC(=N)C=C(F)N1,2.03056,1.83187,0.96305,4.5556,65.15,-0.2168,-0.005,0.2119,1091.8218,0.090403,-494.078398,-494.071047,-494.070103,-494.110376,27.855,-1352.486462934,-1359.427339983,-1366.538271971,-1262.317812197 -gdb_132216,FC1=CC(=N)N=C(F)N1,1.96982,1.83578,0.95022,4.4952,61.37,-0.2281,-0.017,0.2111,1076.6619,0.077536,-518.091809,-518.084638,-518.083694,-518.123791,26.595,-1264.342156231,-1270.5074321561,-1277.0253681391,-1180.948720167 -gdb_132217,OC1=CC(=N)N=C(F)O1,2.05229,1.89542,0.98537,4.0936,61.56,-0.2367,-0.0235,0.2132,1061.8518,0.077586,-513.942454,-513.935285,-513.93434,-513.974326,26.64,-1279.451317933,-1285.617848876,-1292.13515735,-1195.953715375 -gdb_132218,OC1=NC(=N)C=C(F)O1,2.08338,1.86461,0.98397,3.9795,61.26,-0.243,-0.0222,0.2209,1061.5907,0.077895,-513.942663,-513.935655,-513.934711,-513.974381,26.345,-1279.5824673141,-1285.850027206,-1292.367963189,-1195.98822837 -gdb_132219,FC1=CC(=N)N=C(F)O1,2.03279,1.87116,0.97432,1.889,57.21,-0.2554,-0.0349,0.2205,1044.2247,0.065521,-537.960143,-537.953468,-537.952524,-537.991713,24.682,-1193.991494732,-1199.5794623771,-1205.5044023551,-1117.077089093 -gdb_132220,c1c(=O)cc([nH]c1O)F,1.91755,1.82021,0.93381,5.3571,63.93,-0.222,-0.0049,0.2171,1115.5275,0.089261,-497.907074,-497.899646,-497.898701,-497.938954,28.391,-1405.8542208571,-1412.7474072221,-1419.8577117011,-1315.984264404 -gdb_132221,c1c(=O)cc(oc1F)F,1.9786,1.81029,0.94535,2.4391,56.07,-0.2526,-0.0416,0.211,1065.3996,0.064589,-541.79255,-541.785831,-541.784887,-541.824096,24.978,-1249.7004887341,-1255.2614734921,-1261.1864134701,-1173.1312130451 -gdb_132222,c1c(=O)nc(oc1O)F,2.05794,1.89476,0.98649,5.7236,55.86,-0.2628,-0.0387,0.2241,1041.8884,0.065216,-533.838969,-533.831978,-533.831034,-533.870764,25.643,-1226.7844875631,-1232.1741623641,-1238.0991023421,-1149.9761309451 -gdb_132223,c1c(=O)nc(oc1F)O,2.09278,1.86887,0.98725,3.0525,55.43,-0.2617,-0.0382,0.2235,1039.9161,0.065875,-533.843571,-533.836807,-533.835863,-533.875173,25.056,-1229.6722839811,-1235.204403325,-1241.129343303,-1152.742818126 -gdb_132224,c1c(=O)nc(oc1F)F,2.03507,1.87283,0.97529,3.6334,51.65,-0.2758,-0.0528,0.2231,1024.572,0.053016,-557.8554,-557.848826,-557.847882,-557.886986,23.812,-1140.5352580401,-1145.2980513501,-1150.6299953231,-1070.368456678 -gdb_132225,OC1=NC(=N)N=C(F)N1,2.04647,1.93333,0.99415,5.178,60.56,-0.2398,-0.0189,0.2209,1050.4418,0.078982,-510.141105,-510.133991,-510.133047,-510.173117,26.466,-1243.231498453,-1249.431914882,-1255.949850865,-1159.461556989 -gdb_132226,OC1=NC(=N)N=C(F)O1,2.06315,1.99804,1.01504,4.8478,56.9,-0.2659,-0.0338,0.2321,1021.7068,0.066229,-530.003466,-529.99661,-529.995666,-530.035238,25.202,-1169.132725697,-1174.606486704,-1180.531426682,-1091.949746206 -gdb_132227,FC1=NC(=N)N=C(F)O1,2.01933,1.99945,1.00467,2.8807,52.73,-0.2821,-0.046,0.2361,1004.2987,0.053918,-554.019864,-554.01336,-554.012416,-554.05146,23.492,-1082.862788377,-1087.6688798081,-1093.0008237811,-1012.342071939 -gdb_132228,c1(=O)nc(oc(n1)F)O,2.0821,1.9985,1.01972,4.4998,51.02,-0.2838,-0.0486,0.2352,999.8155,0.054262,-549.906054,-549.899429,-549.898485,-549.937775,23.864,-1120.2767574841,-1125.006920326,-1130.338864299,-1049.799339167 -gdb_132229,c1(=O)nc(oc(n1)F)F,2.03071,1.99575,1.00654,3.9455,47.25,-0.2989,-0.0645,0.2344,984.7456,0.041399,-573.916333,-573.909889,-573.908945,-573.948076,22.647,-1030.167092593,-1034.12228182,-1038.861229788,-966.476184111 -gdb_132230,FC1=CC(=N)NC(=O)N1,2.02216,1.83576,0.96223,1.3154,65.05,-0.235,-0.0218,0.2133,1090.9373,0.090802,-494.103521,-494.096273,-494.095329,-494.135454,27.53,-1368.251371541,-1375.256882017,-1382.367814005,-1278.054482899 -gdb_132231,FC1=CC(=N)NC(=O)O1,2.08433,1.86058,0.98305,1.1946,61,-0.2584,-0.0345,0.2239,1060.9021,0.078326,-513.971543,-513.964586,-513.963642,-514.00334,26.01,-1297.704927234,-1304.0044900851,-1310.5224260681,-1214.160261501 -gdb_132232,FC1=CC(=N)OC(=O)O1,2.16009,1.86491,1.00084,1.8498,57.45,-0.2729,-0.0501,0.2228,1032.4688,0.065019,-533.8392,-533.832287,-533.831343,-533.871181,25.159,-1226.9294421421,-1232.368062645,-1238.293002623,-1150.237802198 -gdb_132233,FC1=CC(=O)NC(=N)N1,2.03332,1.82623,0.96211,4.4208,64.86,-0.2397,-0.0279,0.2118,1090.5451,0.090572,-494.098915,-494.091587,-494.090643,-494.130941,27.747,-1365.361065087,-1372.316374843,-1379.427306831,-1275.222534782 -gdb_132234,FC1=CC(=O)NC(=N)O1,2.09654,1.85011,0.98282,2.2257,60.72,-0.263,-0.0417,0.2213,1059.6634,0.078059,-513.969942,-513.962913,-513.961969,-514.001891,26.182,-1296.700285325,-1302.954667528,-1309.472603511,-1213.2510009601 -gdb_132235,c1c(=O)[nH]c(=O)[nH]c1F,2.0343,1.83555,0.96491,3.0007,59.39,-0.2588,-0.036,0.2228,1069.0004,0.078827,-514.008571,-514.001569,-514.000625,-514.04032,26.278,-1320.940330486,-1327.211655432,-1333.7295914151,-1237.365544321 -gdb_132236,c1c(=O)[nH]c(=O)oc1F,2.09514,1.86075,0.9855,1.3259,55.49,-0.2842,-0.0507,0.2335,1039.4127,0.066126,-533.875351,-533.868561,-533.867617,-533.907056,24.957,-1249.6145200011,-1255.130324111,-1261.0552640891,-1172.7496875731 -gdb_132237,FC1=CC(=O)OC(=N)O1,2.15416,1.86418,0.99935,4.0168,57.15,-0.2818,-0.0593,0.2225,1032.8427,0.064717,-533.833835,-533.82682,-533.825876,-533.86617,25.339,-1223.5628563571,-1228.937470942,-1234.86241092,-1147.0933545991 -gdb_132238,FC1=NC(=N)NC(=O)N1,2.04157,1.94609,0.99634,2.3148,60.19,-0.2597,-0.0344,0.2253,1046.4537,0.079777,-510.174011,-510.167035,-510.166091,-510.205885,25.939,-1263.880309607,-1270.167322278,-1276.685258261,-1180.023771901 -gdb_132239,FC1=NC(=N)NC(=O)O1,2.07563,1.99506,1.01727,0.877,56.36,-0.2816,-0.0476,0.234,1017.8679,0.067053,-530.040715,-530.033949,-530.033005,-530.072509,24.662,-1192.506808438,-1198.037045255,-1203.961985233,-1115.337634145 -gdb_132240,FC1=NC(=N)OC(=O)O1,2.1479,1.9918,1.03345,0.4573,52.9,-0.3064,-0.0641,0.2423,992.5059,0.053495,-549.900884,-549.89415,-549.893206,-549.932917,23.908,-1117.0325359541,-1121.694300315,-1127.026244288,-1046.750900445 -gdb_132241,FC1=NC(=O)NC(=N)N1,2.04246,1.93996,0.99494,5.158,59.98,-0.2681,-0.0378,0.2303,1048.2494,0.079367,-510.164941,-510.157892,-510.156948,-510.19687,26.205,-1258.188802977,-1264.430007491,-1270.947943474,-1174.366778266 -gdb_132242,FC1=NC(=O)NC(=N)O1,2.08571,1.98127,1.01607,3.014,56.08,-0.2864,-0.0527,0.2337,1018.5369,0.066628,-530.034079,-530.027235,-530.02629,-530.066015,24.877,-1188.342658714,-1193.823949829,-1199.748262298,-1111.262590699 -gdb_132243,FC1=NC(=O)OC(=N)O1,2.14505,1.9943,1.03347,3.9263,52.46,-0.3151,-0.0716,0.2435,992.3141,0.053251,-549.896499,-549.889677,-549.888733,-549.928795,24.038,-1114.280908989,-1118.887452558,-1124.219396531,-1044.1643083471 -gdb_132244,C#Cc1cccc(c1)F,3.39397,1.18373,0.87763,1.1105,82.19,-0.2382,-0.0375,0.2007,1209.72,0.100969,-407.553657,-407.546393,-407.545448,-407.585399,28.347,-1606.037749474,-1613.9242825861,-1621.62758307,-1510.215870156 -gdb_132245,c1cc(cc(c1)F)C#N,3.39752,1.18835,0.88041,3.9769,75.17,-0.2688,-0.0605,0.2083,1180.4065,0.090858,-423.658371,-423.651506,-423.650561,-423.689913,26.104,-1523.142555556,-1530.3902845061,-1537.500588985,-1433.5725484051 -gdb_132246,C#Cc1ccnc(c1)F,3.62559,1.18517,0.8932,2.9205,77.03,-0.2642,-0.059,0.2052,1176.0504,0.089546,-423.607659,-423.600582,-423.599638,-423.639332,27.056,-1491.3203191481,-1498.43501619,-1505.545948178,-1401.8325156761 -gdb_132247,c1cnc(cc1C#N)F,3.62622,1.18969,0.8958,1.6995,70.27,-0.2866,-0.0832,0.2033,1147.3865,0.07926,-439.709742,-439.703034,-439.702089,-439.741229,24.945,-1406.7741490511,-1413.2312166611,-1419.748525135,-1323.547002872 -gdb_132248,C#Cc1cc(cnc1)F,3.52219,1.18866,0.88873,1.6337,77.96,-0.2498,-0.0532,0.1966,1180.966,0.089364,-423.598075,-423.590949,-423.590005,-423.629772,27.226,-1485.306272892,-1492.3902219931,-1499.501153981,-1395.8335296361 -gdb_132249,c1c(cncc1F)C#N,3.52121,1.19369,0.89148,2.7328,70.98,-0.2822,-0.0769,0.2054,1152.0742,0.079133,-439.700989,-439.694237,-439.693292,-439.732503,25.076,-1401.281562774,-1407.711019988,-1414.228328462,-1318.0713593381 -gdb_132250,C#Cc1cc(ccn1)F,3.5221,1.20325,0.89686,0.9337,77.78,-0.2528,-0.0488,0.204,1173.3263,0.089335,-423.599335,-423.592238,-423.591294,-423.631013,27.156,-1486.096934232,-1493.1990810941,-1500.310013082,-1396.612268305 -gdb_132251,c1cnc(cc1F)C#N,3.52769,1.20718,0.8994,4.6734,70.71,-0.2903,-0.0729,0.2175,1145.16,0.079062,-439.702302,-439.695574,-439.69463,-439.733789,25.046,-1402.105482091,-1408.5499995211,-1415.067935504,-1318.878335912 -gdb_132252,C#Cc1cc(ncn1)F,3.778,1.2051,0.91366,2.2244,72.4,-0.2771,-0.0702,0.2069,1139.5559,0.077842,-439.656686,-439.649739,-439.648795,-439.688333,25.959,-1373.481031547,-1379.7881245061,-1386.306060489,-1290.354286808 -gdb_132253,c1c(ncnc1F)C#N,3.78036,1.20897,0.91602,2.2982,65.56,-0.3007,-0.0955,0.2052,1112.0429,0.067429,-455.756823,-455.750227,-455.749282,-455.788284,23.951,-1287.713728936,-1293.351897301,-1299.27620977,-1210.84764149 -gdb_132254,C#Cc1cccc(n1)F,3.39902,1.25458,0.91635,2.9837,78.16,-0.2477,-0.0537,0.194,1156.4852,0.089411,-423.606562,-423.59949,-423.598546,-423.638216,27.094,-1490.631941775,-1497.7497763621,-1504.86070835,-1401.132215632 -gdb_132255,c1cc(nc(c1)F)C#N,3.40275,1.25921,0.91909,5.4927,70.97,-0.2808,-0.0775,0.2033,1128.4459,0.079144,-439.70932,-439.702617,-439.701673,-439.740783,24.985,-1406.509340253,-1412.969545408,-1419.487481391,-1323.267133858 -gdb_132256,C#Cc1ccnc(n1)F,3.62445,1.2565,0.93304,3.6946,72.72,-0.2738,-0.0753,0.1985,1123.2978,0.077886,-439.658733,-439.651817,-439.650873,-439.690357,25.857,-1374.76554247,-1381.092088208,-1387.610024191,-1291.624365024 -gdb_132257,c1cnc(nc1C#N)F,3.62903,1.26026,0.93542,3.7161,65.81,-0.2969,-0.1006,0.1963,1096.1075,0.067462,-455.758555,-455.751985,-455.75104,-455.789997,23.866,-1288.800574524,-1294.455058123,-1300.379370592,-1211.9225644071 -gdb_132258,C#Cc1cncc(n1)F,3.51029,1.26029,0.92735,1.342,74.58,-0.2601,-0.0742,0.1859,1128.8437,0.077504,-439.648072,-439.64111,-439.640166,-439.67971,26.12,-1368.075669021,-1374.3733493451,-1380.891285328,-1284.943276701 -gdb_132259,c1c(nc(cn1)F)C#N,3.51143,1.26476,0.92984,3.4801,67.36,-0.2948,-0.0987,0.1961,1101.4832,0.067134,-455.748667,-455.742056,-455.741112,-455.780123,24.087,-1282.595765532,-1288.224521262,-1294.14946124,-1205.726540541 -gdb_132260,C#Cc1nccc(n1)F,3.52285,1.27768,0.93762,1.6163,73.3,-0.2679,-0.0643,0.2036,1120.0542,0.077671,-439.655032,-439.648089,-439.647145,-439.686653,26.017,-1372.443131661,-1378.7527346561,-1385.270670639,-1289.300071688 -gdb_132261,c1cnc(nc1F)C#N,3.52935,1.28162,0.9402,5.5145,66.17,-0.2988,-0.0894,0.2094,1093.0861,0.067322,-455.755733,-455.749151,-455.748207,-455.787151,23.979,-1287.029744126,-1292.676697617,-1298.601637595,-1210.136673793 -gdb_132262,C#Cc1ncnc(n1)F,3.77114,1.27917,0.95517,1.7936,67.71,-0.2922,-0.0866,0.2056,1087.2133,0.066199,-455.710291,-455.703487,-455.702543,-455.741902,24.798,-1258.514480148,-1264.022126641,-1269.947066619,-1181.742519052 -gdb_132263,c1nc(nc(n1)F)C#N,3.77609,1.28263,0.95742,3.0131,60.83,-0.3192,-0.1133,0.2059,1061.0655,0.055706,-471.807821,-471.801359,-471.800415,-471.839232,22.867,-1171.111261574,-1175.944335892,-1181.276279865,-1100.591172645 -gdb_132264,CC1=CC(=N)NC(F)=N1,1.94711,1.84245,0.95222,1.3079,73.71,-0.2213,-0.0304,0.1909,1154.8287,0.11346,-458.149385,-458.141672,-458.140728,-458.181673,29.211,-1533.364677166,-1541.8561289541,-1550.1530529521,-1430.2756161191 -gdb_132265,CC1=CC(=N)OC(F)=C1,2.02531,1.73278,0.93925,2.9705,75.03,-0.2139,-0.0398,0.1741,1169.6518,0.111823,-461.955077,-461.947248,-461.946304,-461.987573,29.475,-1572.3097682331,-1580.729056486,-1589.0259804841,-1469.7114192241 -gdb_132266,CC1=CC(=N)OC(F)=N1,2.04415,1.82909,0.9711,1.2161,70.06,-0.2397,-0.0499,0.1899,1124.9915,0.10053,-478.019924,-478.012338,-478.011394,-478.052229,28.161,-1464.3976730121,-1472.080265699,-1479.7841936921,-1368.056843751 -gdb_132267,Cc1cc(=O)[nH]c(c1)F,1.93507,1.74828,0.92371,3.4835,72.68,-0.2183,-0.0319,0.1864,1177.6881,0.112694,-461.991894,-461.984109,-461.983165,-462.024351,29.379,-1595.4127670861,-1603.859665735,-1612.156589733,-1492.7899452261 -gdb_132268,Cc1cc(=O)[nH]c(n1)F,1.95764,1.8439,0.95512,1.5013,67.73,-0.2474,-0.0419,0.2055,1132.2343,0.101422,-478.056931,-478.049406,-478.048462,-478.089159,28.007,-1487.6198985751,-1495.340769311,-1503.044697304,-1391.2307511211 -gdb_132269,Cc1cc(=O)oc(c1)F,2.01011,1.74886,0.94064,4.6747,69.25,-0.2361,-0.0535,0.1826,1149.3321,0.099625,-481.860509,-481.852807,-481.851863,-481.89299,28.519,-1525.2384356161,-1532.848864768,-1540.552792761,-1429.3682381051 -gdb_132270,Cc1cc(=O)oc(n1)F,2.03014,1.84553,0.9725,3.1915,64.33,-0.2657,-0.0646,0.2011,1104.7486,0.08822,-497.924186,-497.916701,-497.915757,-497.956486,27.269,-1416.5921548651,-1423.449573217,-1430.560505205,-1326.985752192 -gdb_132271,CC1=CC(F)=CC(=N)O1,2.03656,1.71377,0.93603,3.7555,74.93,-0.2141,-0.0423,0.1718,1167.5409,0.111759,-461.955588,-461.94775,-461.946806,-461.988064,29.576,-1572.6304253321,-1581.0440660041,-1589.340990002,-1470.0195261431 -gdb_132272,Cc1cc(cc(=O)[nH]1)F,1.9439,1.73723,0.92265,4.6302,72.86,-0.2196,-0.035,0.1846,1175.7089,0.112908,-461.994979,-461.987237,-461.986293,-462.027364,29.28,-1597.3486323511,-1605.8225138871,-1614.1194378851,-1494.6806298431 -gdb_132273,Cc1cc(cc(=O)o1)F,2.0307,1.72653,0.93857,4.1551,69.42,-0.2384,-0.0534,0.185,1146.4325,0.099612,-481.861099,-481.853427,-481.852482,-481.893484,28.544,-1525.6086659261,-1533.2379203481,-1540.9412208321,-1429.6782275511 -gdb_132274,CC1=CC(F)=NC(=N)N1,2.02879,1.77696,0.95289,4.9521,73.49,-0.2136,-0.043,0.1706,1151.6316,0.11361,-458.154502,-458.146704,-458.14576,-458.187098,29.191,-1536.575640719,-1545.0137542421,-1553.3106782401,-1433.679852444 -gdb_132275,CC1=CC(F)=NC(=N)O1,2.1089,1.77437,0.96939,4.2267,69.62,-0.2378,-0.0596,0.1782,1122.4341,0.100364,-478.017902,-478.010206,-478.009262,-478.050566,28.273,-1463.128849814,-1470.742416511,-1478.446344504,-1367.013296284 -gdb_132276,Cc1cc(nc(=O)[nH]1)F,2.02394,1.7855,0.95427,6.7247,67.8,-0.2446,-0.0515,0.1931,1131.7406,0.101335,-478.056676,-478.049057,-478.048113,-478.089177,28.08,-1487.45988378,-1495.1217686701,-1502.8256966631,-1391.242046283 -gdb_132277,Cc1cc(nc(=O)o1)F,2.09963,1.78436,0.97039,5.8801,64.41,-0.2678,-0.0701,0.1977,1103.6934,0.087942,-497.922295,-497.914717,-497.913773,-497.954872,27.425,-1415.4055353461,-1422.2045953611,-1429.3155273491,-1325.9729526661 -gdb_132278,CC1=NC(=N)NC(F)=C1,2.03375,1.76734,0.95117,3.2031,74.01,-0.2127,-0.0394,0.1733,1153.347,0.113035,-458.145007,-458.137111,-458.136167,-458.177781,29.466,-1530.617442764,-1538.994060405,-1547.290984403,-1427.833351091 -gdb_132279,CC1=NC(=N)NC(F)=N1,2.01058,1.90411,0.98386,1.1709,68.55,-0.242,-0.0478,0.1942,1108.7202,0.10191,-474.213565,-474.205963,-474.205019,-474.246,28.016,-1425.034033442,-1432.705958476,-1440.409886469,-1328.414590185 -gdb_132280,CC1=NC(=N)OC(F)=C1,2.09004,1.77383,0.96522,3.849,70.61,-0.2375,-0.0576,0.1799,1128.1875,0.099645,-478.009704,-478.001881,-478.000937,-478.042556,28.669,-1457.984531032,-1465.518404086,-1473.2223320791,-1361.986949194 -gdb_132281,CC1=NC(=N)OC(F)=N1,2.06978,1.90621,0.9984,1.8839,65.38,-0.2675,-0.0675,0.1999,1084.2536,0.088348,-494.076597,-494.069013,-494.068069,-494.109202,27.362,-1351.356319225,-1358.150986677,-1365.261918665,-1261.581116631 -gdb_132282,Cc1cc(oc(=O)n1)F,2.07805,1.78573,0.96615,5.0399,64.96,-0.2633,-0.0708,0.1925,1109.1474,0.08725,-497.91631,-497.908475,-497.90753,-497.94952,27.899,-1411.6498939811,-1418.287684183,-1425.397988662,-1322.614524498 -gdb_132283,Cc1nc(=O)oc(n1)F,2.0575,1.92199,0.99982,3.1191,59.78,-0.3011,-0.0819,0.2191,1064.8829,0.07601,-513.981576,-513.974018,-513.973074,-514.01431,26.558,-1304.0007250311,-1309.923154973,-1316.4410909561,-1221.044035231 -gdb_132284,CC1=NC(F)=CC(=N)N1,1.96481,1.83035,0.95323,2.1172,73.4,-0.2165,-0.0381,0.1784,1150.6276,0.113668,-458.154933,-458.14714,-458.146195,-458.187697,29.03,-1536.8460970981,-1545.287348166,-1553.583644655,-1434.055730335 -gdb_132285,CC1=NC(F)=CC(=N)O1,2.04157,1.81904,0.96771,2.8272,69.92,-0.2354,-0.0544,0.181,1122.9471,0.100206,-478.020931,-478.013225,-478.01228,-478.053492,28.381,-1465.0295745751,-1472.636866182,-1480.340166666,-1368.8493876181 -gdb_132286,Cc1[nH]c(=O)cc(n1)F,1.955,1.84128,0.95386,3.6311,67.87,-0.2445,-0.0464,0.1981,1130.5024,0.101357,-478.058686,-478.051062,-478.050118,-478.091328,27.999,-1488.7211768701,-1496.3799242151,-1504.083852208,-1392.591818142 -gdb_132287,Cc1nc(cc(=O)o1)F,2.03377,1.83408,0.97017,2.451,64.48,-0.2632,-0.0654,0.1978,1102.134,0.088048,-497.925883,-497.918321,-497.917377,-497.958408,27.374,-1417.6570376381,-1424.4661377971,-1431.577069785,-1328.1918244901 -gdb_132288,CC1=NC(F)=NC(=N)N1,2.00657,1.91336,0.98545,4.2164,68.02,-0.24,-0.0539,0.1861,1107.2866,0.102124,-474.218186,-474.210495,-474.209551,-474.25128,27.816,-1427.933752531,-1435.549829264,-1443.253757257,-1331.727837705 -gdb_132289,CC1=NC(F)=NC(=N)O1,2.08617,1.90768,1.00265,2.7438,64.31,-0.2635,-0.0717,0.1918,1078.7402,0.088875,-494.082009,-494.074456,-494.073512,-494.114732,27.017,-1354.7523979331,-1361.566518164,-1368.677450152,-1265.051241401 -gdb_132290,Cc1[nH]c(=O)nc(n1)F,2.00154,1.92259,0.98667,5.8717,62.59,-0.2767,-0.0632,0.2135,1087.6872,0.089791,-494.118829,-494.111316,-494.110372,-494.151691,26.796,-1377.857279313,-1384.696499904,-1391.807431892,-1288.243346532 -gdb_132291,Cc1nc(nc(=O)o1)F,2.0737,1.91916,1.0029,4.4495,59.28,-0.301,-0.0826,0.2185,1060.7716,0.076318,-513.985537,-513.978044,-513.977099,-514.018336,26.281,-1306.48628818,-1312.449506207,-1318.966814681,-1223.570386465 -gdb_132292,NC1=CC(=N)NC(F)=N1,1.96566,1.88509,0.96275,1.7778,71.03,-0.2002,-0.0135,0.1867,1114.5402,0.102789,-474.207133,-474.199646,-474.198702,-474.238964,29.21,-1420.997895554,-1428.741984123,-1436.4459121161,-1323.999436861 -gdb_132293,NC1=CC(=N)OC(F)=C1,2.0315,1.77541,0.94798,4.3979,72.13,-0.1989,-0.0225,0.1765,1130.1099,0.101105,-478.009597,-478.002003,-478.001059,-478.041592,29.524,-1457.917387569,-1465.594960184,-1473.298888177,-1361.382030518 -gdb_132294,NC1=CC(=N)OC(F)=N1,2.05322,1.88075,0.98194,3.0227,67.58,-0.2136,-0.0297,0.1839,1084.5329,0.089751,-494.07932,-494.071895,-494.070951,-494.11124,28.299,-1353.065026232,-1359.959467615,-1367.070399603,-1262.859979973 -gdb_132295,c1c(cc([nH]c1=O)F)N,1.94467,1.78944,0.93244,4.5853,69.68,-0.2076,-0.0144,0.1933,1137.8466,0.101948,-478.046752,-478.039224,-478.038279,-478.078593,29.456,-1481.2324844641,-1488.951472673,-1496.654773157,-1384.600491027 -gdb_132296,c1c(nc([nH]c1=O)F)N,1.97371,1.8909,0.96601,3.0439,65.07,-0.2232,-0.0206,0.2026,1091.2936,0.090745,-494.11717,-494.109838,-494.108894,-494.148939,28.077,-1376.816241882,-1383.769041602,-1390.8799735901,-1286.516441764 -gdb_132297,c1c(cc(oc1=O)F)N,2.0118,1.79556,0.94908,6.2815,66.32,-0.2225,-0.0316,0.1908,1109.7154,0.088815,-497.917999,-497.910469,-497.909525,-497.949958,28.755,-1412.7097566821,-1419.538937129,-1426.649869117,-1322.88937344 -gdb_132298,c1c(nc(oc1=O)F)N,2.02863,1.90426,0.98227,5.1572,61.78,-0.2379,-0.0379,0.2,1064.7764,0.077182,-513.987715,-513.980082,-513.979137,-514.020209,27.653,-1307.853002782,-1313.7283695491,-1320.2456780231,-1224.745710822 -gdb_132299,NC1=CC(F)=CC(=N)O1,2.07443,1.73722,0.94601,5.0965,72.64,-0.1967,-0.0234,0.1732,1128.1671,0.100798,-478.010599,-478.002947,-478.002003,-478.042646,29.702,-1458.5461515871,-1466.1873286801,-1473.891256673,-1362.043425004 -gdb_132300,c1c(cc(=O)[nH]c1N)F,1.97075,1.76241,0.93122,5.7467,70.07,-0.2052,-0.0186,0.1867,1137.4675,0.101925,-478.046469,-478.03893,-478.037986,-478.078352,29.357,-1481.0548994171,-1488.7669850271,-1496.47091302,-1384.449261358 -gdb_132301,c1c(cc(=O)oc1N)F,2.06191,1.75382,0.94809,5.2431,67.23,-0.2147,-0.0332,0.1815,1107.3191,0.088603,-497.918482,-497.910961,-497.910017,-497.950426,28.808,-1413.012843529,-1419.8476715571,-1426.958603545,-1323.183047652 -gdb_132302,NC1=CC(F)=NC(=N)O1,2.14044,1.81052,0.98106,5.6053,67.24,-0.2201,-0.0341,0.186,1081.6214,0.089457,-494.077948,-494.070368,-494.069424,-494.110201,28.483,-1352.204083884,-1359.001261372,-1366.1121933601,-1262.207998122 -gdb_132303,c1c([nH]c(=O)nc1F)N,2.04112,1.82476,0.96398,8.0522,64.99,-0.2302,-0.0295,0.2007,1092.5047,0.09046,-494.111311,-494.103923,-494.102979,-494.143181,28.213,-1373.139666651,-1380.0573258671,-1387.1682578551,-1282.903244942 -gdb_132304,c1c(oc(=O)nc1F)N,2.11909,1.82267,0.97993,7.3517,62.05,-0.2423,-0.0437,0.1987,1064.6291,0.076742,-513.984145,-513.976487,-513.975543,-514.016593,27.907,-1305.612795652,-1311.4724746941,-1317.9904106771,-1222.476638278 -gdb_132305,NC1=NC(=[NH2+])[N-]C(F)=C1,2.04573,1.82829,0.96623,2.9369,69.13,-0.2184,0.0038,0.2222,1110.9918,0.102968,-474.240494,-474.232896,-474.231952,-474.272258,29.705,-1441.932223303,-1449.606658373,-1457.310586366,-1344.891721507 -gdb_132306,NC1=NC(=N)NC(F)=N1,2.04271,1.94916,0.99743,2.5752,65.48,-0.2246,-0.0219,0.2026,1066.369,0.09118,-490.281158,-490.273416,-490.272472,-490.314257,28.083,-1318.845077935,-1325.539971456,-1332.650903444,-1229.019674621 -gdb_132307,NC1=NC(=N)OC(F)=C1,2.10775,1.81891,0.97648,5.0547,67.41,-0.2245,-0.0321,0.1923,1086.7883,0.089054,-494.075014,-494.067305,-494.066361,-494.107395,28.806,-1350.362972478,-1357.079201305,-1364.190133293,-1260.447207868 -gdb_132308,NC1=NC(=N)OC(F)=N1,2.10668,1.57741,0.90912,3.7481,64.83,-0.2637,-0.0458,0.2179,1141.8947,0.07521,-510.148988,-510.140216,-510.139272,-510.183507,30.378,-1248.1781519,-1253.338158407,-1259.85609439,-1165.981375499 -gdb_132309,c1c(nc(=O)oc1F)N,2.09954,1.82593,0.9766,6.5159,61.86,-0.254,-0.0411,0.2129,1068.2612,0.076799,-513.984112,-513.976422,-513.975478,-514.016559,27.981,-1305.592087855,-1311.431686609,-1317.949622592,-1222.455302972 -gdb_132310,NC1=NC(=O)OC(F)=N1,2.10215,1.60883,0.91135,5.358,59.01,-0.2798,-0.0532,0.2266,1117.7468,0.064781,-530.058656,-530.050437,-530.049493,-530.092569,28.005,-1203.7649474071,-1208.383413647,-1214.308353625,-1127.925464685 -gdb_132311,NC1=NC(F)=CC(=N)O1,2.09997,1.83731,0.98009,4.5712,67.17,-0.2174,-0.0284,0.189,1082.1154,0.08952,-494.083996,-494.076438,-494.075493,-494.116106,28.437,-1355.999258316,-1362.810241002,-1369.920545481,-1265.913438767 -gdb_132312,c1c(=O)[nH]c(nc1F)N,2.00752,1.85577,0.96485,5.0001,64.95,-0.2285,-0.0241,0.2044,1090.7278,0.0908,-494.117743,-494.110462,-494.109518,-494.149476,27.925,-1377.175804539,-1384.160607218,-1391.271539206,-1286.853414097 -gdb_132313,c1c(nc(oc1=O)N)F,2.08753,1.85392,0.9819,4.098,61.76,-0.2387,-0.0391,0.1996,1061.678,0.077165,-513.991383,-513.983782,-513.982838,-514.023888,27.553,-1310.1547057941,-1316.0501528491,-1322.568088832,-1227.0543164331 -gdb_132314,NC1=NC(F)=NC(=N)N1,2.02424,1.9673,0.99797,5.7263,65.13,-0.2298,-0.0258,0.204,1066.4832,0.091587,-490.280075,-490.272701,-490.271757,-490.312007,27.824,-1318.165485688,-1325.091302521,-1332.202234509,-1227.607779371 -gdb_132315,NC1=NC(F)=NC(=N)O1,2.1255,1.94872,1.01664,4.55,61.59,-0.2473,-0.0406,0.2067,1037.0272,0.078446,-510.149746,-510.142408,-510.141463,-510.181904,26.866,-1248.653803722,-1254.713658135,-1261.230966609,-1164.975478572 -gdb_132316,c1([nH]c(=O)nc(n1)F)N,2.01721,1.97845,0.999,7.4589,59.71,-0.2613,-0.0341,0.2272,1046.9528,0.079106,-510.181385,-510.1741,-510.173155,-510.213325,26.907,-1268.507560973,-1274.600673363,-1281.117981837,-1184.692438861 -gdb_132317,c1(nc(nc(=O)o1)F)N,2.10033,1.96427,1.01501,6.1636,56.59,-0.2772,-0.0525,0.2247,1020.5663,0.065994,-530.054575,-530.04737,-530.046426,-530.086577,26.122,-1201.204083178,-1206.458843544,-1212.383783522,-1124.165430757 -gdb_132318,OC1=CC(F)=CC(=N)N1,1.99383,1.75345,0.93297,3.5347,70.72,-0.193,-0.0163,0.1767,1134.6772,0.101817,-478.019598,-478.012181,-478.011237,-478.051408,29.051,-1464.193105078,-1471.9817467861,-1479.6856747791,-1367.541658862 -gdb_132319,FC1=CC(F)=CC(=N)N1,1.94493,1.73986,0.91835,3.1487,66.73,-0.2063,-0.0285,0.1777,1120.7759,0.08899,-502.033719,-502.026589,-502.025645,-502.065419,27.62,-1376.4943297651,-1383.5745138121,-1390.6854458001,-1286.5465621961 -gdb_132320,OC1=CC(F)=CC(=N)O1,2.07797,1.74341,0.94802,3.0509,67.52,-0.2105,-0.0338,0.1767,1106.3378,0.088542,-497.887921,-497.880612,-497.879668,-497.919767,28.116,-1393.8355409801,-1400.8034009161,-1407.9143329041,-1303.9442492211 -gdb_132321,FC1=CC(F)=CC(=N)O1,2.03918,1.73082,0.93619,2.1047,63.05,-0.2252,-0.0467,0.1785,1090.2125,0.076199,-521.904854,-521.897883,-521.896939,-521.936576,26.421,-1307.9013209751,-1314.1927262091,-1320.710662192,-1224.704922737 -gdb_132322,c1c(cc(=O)oc1O)F,2.06355,1.76053,0.95002,2.8719,62.19,-0.2318,-0.0462,0.1857,1085.9103,0.076527,-517.795531,-517.788433,-517.787488,-517.827226,26.993,-1348.1309229651,-1354.3426345561,-1360.8599430301,-1264.8824414801 -gdb_132323,c1c(cc(oc1=O)F)F,2.02191,1.74914,0.93783,3.2276,57.77,-0.2495,-0.0601,0.1894,1070.2649,0.06404,-541.810654,-541.803841,-541.802897,-541.84226,25.441,-1261.0609116701,-1266.5629105821,-1272.4878505601,-1184.5292865211 -gdb_132324,OC1=CC(F)=NC(=N)N1,2.05775,1.81765,0.96513,5.1898,65.8,-0.215,-0.03,0.1851,1089.7924,0.090565,-494.085871,-494.078689,-494.077745,-494.11764,27.599,-1357.175837691,-1364.2227637611,-1371.3336957491,-1266.876037573 -gdb_132325,FC1=CC(F)=NC(=N)N1,2.04384,1.78211,0.95201,3.0866,61.84,-0.2275,-0.0452,0.1823,1073.4096,0.077935,-518.102798,-518.095906,-518.094961,-518.134471,26.084,-1271.237852632,-1277.5782035681,-1284.0955120421,-1187.650516287 -gdb_132326,OC1=CC(F)=NC(=N)O1,2.14446,1.81616,0.98335,3.0803,62.35,-0.2368,-0.0489,0.1879,1060.2988,0.077528,-513.953539,-513.946504,-513.945559,-513.9854,26.461,-1286.407255198,-1292.657872347,-1299.175180821,-1202.9027500411 -gdb_132327,FC1=CC(F)=NC(=N)O1,2.10218,1.78776,0.96613,3.7745,58.42,-0.253,-0.0638,0.1892,1048.2843,0.064539,-537.965962,-537.959124,-537.95818,-537.997771,25.292,-1197.642969603,-1203.128653281,-1209.053593259,-1120.878538615 -gdb_132328,OC1=CC(F)=NC(=O)O1,1.9747,1.54781,0.86769,1.7253,59.26,-0.2644,-0.0616,0.2029,1164.5331,0.064084,-533.864697,-533.856746,-533.855802,-533.898176,27.476,-1242.929039115,-1247.7163052761,-1253.6412452541,-1167.1774076531 -gdb_132329,FC1=CC(F)=NC(=O)O1,1.98667,1.48429,0.84956,2.2142,55.43,-0.2783,-0.0784,0.1999,1154.8502,0.051256,-557.882306,-557.874508,-557.873563,-557.91583,26.304,-1157.419015194,-1161.4137374881,-1166.7450539521,-1088.4683262741 -gdb_132330,OC1=NC(F)=CC(=N)N1,2.03266,1.84802,0.96798,1.6756,65.51,-0.2179,-0.0248,0.1931,1087.8292,0.091278,-494.094606,-494.087636,-494.086692,-494.126144,26.961,-1362.657128806,-1369.837086784,-1376.9480187721,-1272.212374109 -gdb_132331,FC1=CC(=N)NC(F)=N1,1.963,1.84968,0.95233,2.9498,61.61,-0.2311,-0.0393,0.1919,1075.508,0.078093,-518.10249,-518.095678,-518.094734,-518.134013,25.893,-1271.04457986,-1277.4351315161,-1283.9530674991,-1187.363117165 -gdb_132332,OC1=NC(F)=CC(=N)O1,2.10176,1.8474,0.98319,2.5628,62.28,-0.2344,-0.0426,0.1918,1061.0291,0.077885,-513.958792,-513.951873,-513.950929,-513.99042,26.185,-1289.7035599751,-1296.026968168,-1302.544904151,-1206.052845221 -gdb_132333,OC1=CC(=N)OC(F)=N1,2.05415,1.88906,0.98407,2.0459,62.57,-0.2315,-0.0436,0.188,1062.4826,0.077696,-513.956257,-513.949269,-513.948324,-513.987923,26.435,-1288.1128246601,-1294.392934732,-1300.910243206,-1204.485955248 -gdb_132334,FC1=CC(=N)OC(F)=N1,2.05908,1.83654,0.97073,0.786,58.1,-0.2499,-0.0587,0.1912,1046.0339,0.065076,-537.971732,-537.965017,-537.964073,-538.00331,24.923,-1201.263696533,-1206.826563818,-1212.751503796,-1124.3543109661 -gdb_132335,c1c(nc(oc1=O)O)F,2.08638,1.86495,0.98473,3.0634,56.96,-0.2603,-0.056,0.2043,1041.2752,0.065709,-533.864147,-533.857368,-533.856423,-533.895695,25.219,-1242.5839091651,-1248.106615874,-1254.030928343,-1165.6205578241 -gdb_132336,c1c(nc(oc1=O)F)O,2.02986,1.91182,0.98453,3.3223,57.13,-0.2594,-0.0558,0.2036,1043.353,0.065607,-533.863052,-533.856209,-533.855265,-533.894642,25.408,-1241.8967868101,-1247.379332943,-1253.3042729211,-1164.9597908471 -gdb_132337,c1c(nc(oc1=O)F)F,2.03907,1.85731,0.97197,1.2556,52.89,-0.278,-0.0728,0.2052,1026.5919,0.052854,-557.876652,-557.870056,-557.869112,-557.908168,24.013,-1153.8710793081,-1158.62006742,-1163.9520113931,-1083.660352316 -gdb_132338,OC1=NC(F)=NC(=N)N1,2.03539,1.97179,1.00154,3.6486,60.49,-0.2434,-0.0385,0.2048,1044.1873,0.079858,-510.15921,-510.152418,-510.151473,-510.190746,25.637,-1254.592548898,-1260.995023225,-1267.512331699,-1170.52391315 -gdb_132339,FC1=NC(F)=NC(=N)N1,2.03115,1.92208,0.98756,2.2302,56.49,-0.2566,-0.0558,0.2008,1029.3385,0.066975,-534.17,-534.163407,-534.162463,-534.20149,24.402,-1164.803541106,-1170.44233698,-1176.367276958,-1087.478744581 -gdb_132340,OC1=NC(F)=NC(=N)O1,2.12136,1.96301,1.01956,2.9214,56.98,-0.2654,-0.0584,0.2071,1016.7738,0.066704,-530.021451,-530.014747,-530.013802,-530.053101,24.683,-1180.418475062,-1185.987617437,-1191.9119299061,-1103.158939473 -gdb_132341,OC1=NC(=N)OC(F)=N1,2.11523,1.56895,0.90461,0.9592,60.24,-0.2814,-0.0623,0.2192,1127.2612,0.063326,-530.023012,-530.014741,-530.013797,-530.057272,28.362,-1181.398016611,-1185.983852383,-1191.908792361,-1105.776279512 -gdb_132342,FC1=NC(F)=NC(=N)O1,2.06475,1.56347,0.89267,2.2051,56.3,-0.2927,-0.0773,0.2153,1113.7978,0.050254,-554.0353,-554.027132,-554.026188,-554.069856,27.341,-1092.549017301,-1096.3109337561,-1101.6428777291,-1023.885727503 -gdb_132343,OC1=NC(F)=NC(=O)O1,2.05072,1.66611,0.91926,2.0367,53.91,-0.2976,-0.0753,0.2223,1094.3041,0.052827,-549.926388,-549.918717,-549.917773,-549.959834,25.985,-1133.03652549,-1137.110313918,-1142.442257891,-1063.641560198 -gdb_132344,OC1=NC(=O)OC(F)=N1,2.10824,1.61903,0.91577,3.6436,54.36,-0.2957,-0.073,0.2227,1095.4848,0.052769,-549.927723,-549.920021,-549.919077,-549.961345,26.013,-1133.8742500051,-1137.928585654,-1143.260529627,-1064.589726297 -gdb_132345,FC1=NC(F)=NC(=O)O1,2.06402,1.58585,0.89681,1.5194,50.23,-0.3104,-0.0915,0.2189,1089.5278,0.039955,-573.94274,-573.935183,-573.934239,-573.976624,24.796,-1046.737722756,-1049.9944944661,-1054.7334424341,-984.390311043 -gdb_132346,Cc1cc(nc(n1)F)C,1.96623,1.78462,0.94642,3.7981,74.56,-0.2592,-0.0423,0.2169,1194.4278,0.123601,-442.117229,-442.108779,-442.107835,-442.151339,30.023,-1661.7906691061,-1670.7088270141,-1679.5987470171,-1553.4675554901 -gdb_132347,Cc1cc(cc(n1)F)N,1.89903,1.77775,0.92396,4.4365,76.36,-0.23,-0.0047,0.2253,1199.754,0.124754,-442.113707,-442.105568,-442.104624,-442.146408,31.055,-1659.580582408,-1668.6938956151,-1677.583815618,-1550.3733086111 -gdb_132348,Cc1cc(nc(n1)F)N,1.98842,1.82533,0.95761,4.7429,71.89,-0.2391,-0.0194,0.2197,1152.4431,0.113303,-458.17902,-458.171018,-458.170074,-458.211677,29.893,-1551.960906381,-1560.2710080681,-1568.5679320661,-1449.1033961551 -gdb_132349,Cc1cc(cc(c1)F)C,1.75584,1.74718,0.88536,1.5961,83.53,-0.2347,-0.005,0.2297,1287.1687,0.146617,-409.999873,-409.990961,-409.990016,-410.035389,32.321,-1885.35706559,-1895.7636748461,-1905.8389593501,-1765.1614816941 -gdb_132350,Cc1cc(cc(n1)C)F,1.90617,1.71246,0.91221,0.065,79.25,-0.2516,-0.0147,0.2369,1239.6683,0.134896,-426.054036,-426.045301,-426.044357,-426.089085,31.326,-1770.740664213,-1780.3691623091,-1789.8520783171,-1656.6294075811 -gdb_132351,Cc1cc(cc(c1)F)N,1.79269,1.75735,0.89303,2.4848,80.82,-0.2036,0.0078,0.2114,1247.623,0.136103,-426.051045,-426.042605,-426.041661,-426.084759,32.19,-1768.863784794,-1778.6773980451,-1788.160314053,-1653.9148036471 -gdb_132352,Cc1cc(cc(n1)N)F,1.94894,1.72919,0.92206,1.4465,76.81,-0.2158,-0.0068,0.209,1199.0168,0.124623,-442.112038,-442.103858,-442.102914,-442.145048,31.06,-1658.533269887,-1667.6208552251,-1676.5107752281,-1549.519896371 -gdb_132353,Cc1cc(cc(c1)F)O,1.79887,1.75938,0.89437,0.6253,75.91,-0.2224,0.0009,0.2233,1224.4809,0.123668,-445.928827,-445.92065,-445.919705,-445.962425,30.874,-1704.4418283271,-1713.5319237011,-1722.4212161951,-1596.1576202691 -gdb_132354,Cc1cc(cc(c1)F)F,1.76626,1.74744,0.88322,1.6861,71.69,-0.244,-0.0096,0.2344,1206.5053,0.111294,-469.952253,-469.944437,-469.943492,-469.985719,29.155,-1622.5820242591,-1631.0100976381,-1639.3063941271,-1520.9876896501 -gdb_132355,Cc1cc(cc(n1)F)O,1.90231,1.78166,0.92525,2.6483,71.61,-0.2503,-0.014,0.2364,1177.1651,0.112472,-461.989961,-461.982148,-461.981204,-462.022513,29.488,-1594.1997921891,-1602.629120586,-1610.926044584,-1491.6365836841 -gdb_132356,Cc1cc(cc(n1)O)F,1.9602,1.73364,0.92524,1.2547,71.84,-0.238,-0.0171,0.2209,1175.1638,0.112676,-461.993921,-461.98617,-461.985226,-462.026517,29.261,-1596.6847278291,-1605.1529617841,-1613.4498857821,-1494.1491297201 -gdb_132357,Cc1cc(cc(n1)F)F,1.90576,1.73369,0.91294,1.869,67.51,-0.2607,-0.0271,0.2336,1159.5394,0.099904,-486.011185,-486.003659,-486.002715,-486.043711,27.93,-1510.9582133031,-1518.6790840391,-1526.3830120321,-1415.1513942011 -gdb_132358,Cc1cc(nc(c1)F)C,1.88919,1.73648,0.91504,3.2184,79.09,-0.2464,-0.022,0.2244,1240.4712,0.135186,-426.059415,-426.050787,-426.049843,-426.094015,31.15,-1774.116035124,-1783.8116766831,-1793.2945926911,-1659.7230269511 -gdb_132359,Cc1cc(nc(n1)C)F,1.9528,1.78473,0.94333,1.9618,74.54,-0.2582,-0.0321,0.2261,1193.9356,0.123422,-442.115771,-442.107308,-442.106364,-442.149766,30.189,-1660.875760984,-1669.785761275,-1678.6756812781,-1552.4804838331 -gdb_132360,Cc1cc(nc(c1)F)N,1.93203,1.75299,0.92489,3.3542,76.66,-0.2127,-0.0086,0.2041,1199.7002,0.124691,-442.117278,-442.109032,-442.108088,-442.151252,30.97,-1661.821417047,-1670.8675867911,-1679.7575067941,-1553.4129622071 -gdb_132361,Cc1cc(nc(n1)N)F,2.0203,1.79094,0.95523,1.8256,72.02,-0.2298,-0.021,0.2088,1152.0436,0.113177,-458.179726,-458.171651,-458.170707,-458.212704,29.991,-1552.403927735,-1560.6682212651,-1568.9651452631,-1449.747847898 -gdb_132362,Cc1cc(nc(c1)F)O,1.94289,1.75634,0.92775,2.0178,71.62,-0.2337,-0.0188,0.215,1176.1616,0.112805,-461.998485,-461.990682,-461.989738,-462.031668,29.145,-1599.548678905,-1607.984282392,-1616.2812063901,-1497.3814285791 -gdb_132363,Cc1cc(nc(c1)F)F,1.88875,1.75771,0.91562,3.9277,67.14,-0.2556,-0.0302,0.2254,1160.0251,0.100006,-486.015924,-486.008332,-486.007388,-486.049197,27.795,-1513.931978454,-1521.6114335961,-1529.3153615891,-1418.593908575 -gdb_132364,Cc1cc(nc(n1)F)O,1.99569,1.83081,0.9605,2.519,67.08,-0.2636,-0.0325,0.2311,1129.5625,0.101391,-478.058412,-478.050869,-478.049925,-478.090955,27.863,-1488.549239404,-1496.258814978,-1503.962742971,-1392.3577572851 -gdb_132365,Cc1cc(nc(n1)O)F,2.02774,1.79634,0.95814,1.4994,67.04,-0.2587,-0.0347,0.2241,1130.299,0.101345,-478.055827,-478.04827,-478.047325,-478.088405,27.922,-1486.9271286391,-1494.6279190871,-1502.3312195711,-1390.7576093351 -gdb_132366,Cc1cc(nc(n1)F)F,1.97233,1.80148,0.94702,3.5068,62.74,-0.2817,-0.0464,0.2353,1113.8661,0.088562,-502.073373,-502.066044,-502.0651,-502.105843,26.588,-1401.3775716511,-1408.332881407,-1415.443813395,-1311.912986012 -gdb_132367,Cc1nc(cc(n1)F)N,1.97987,1.8206,0.95436,3.5168,71.93,-0.239,-0.0131,0.2259,1152.2096,0.113053,-458.176959,-458.168862,-458.167918,-458.21011,30.041,-1550.667610332,-1558.918098664,-1567.215022662,-1448.120089552 -gdb_132368,Cc1nc(cc(n1)F)O,1.98792,1.82633,0.95748,1.944,67.11,-0.265,-0.0262,0.2388,1129.0894,0.101099,-478.056667,-478.048991,-478.048047,-478.090247,28.031,-1487.4542361991,-1495.0803530761,-1502.784281069,-1391.913480913 -gdb_132369,Cc1nc(cc(n1)F)F,1.96037,1.79952,0.94373,0.1806,62.98,-0.282,-0.0387,0.2433,1113.9465,0.088227,-502.0719,-502.064426,-502.063482,-502.10547,26.773,-1400.4532508941,-1407.3175718451,-1414.4285038331,-1311.6789251551 -gdb_132370,Cc1nc(nc(n1)F)C,1.93162,1.92396,0.97546,2.0637,69.57,-0.2772,-0.0497,0.2274,1149.3865,0.111667,-458.175572,-458.167107,-458.166163,-458.210971,29.072,-1549.797255349,-1557.816820369,-1566.113744367,-1448.660374801 -gdb_132371,Cc1nc(nc(n1)F)N,1.99474,1.93775,0.9889,3.3474,66.92,-0.2593,-0.0286,0.2306,1106.3598,0.101428,-474.243806,-474.235596,-474.234652,-474.277469,28.96,-1444.010533111,-1451.300932673,-1459.004860666,-1348.161670906 -gdb_132372,Cc1nc(nc(n1)F)O,2.0022,1.94157,0.99173,0.6775,62.21,-0.2857,-0.046,0.2398,1085.3865,0.089807,-494.117388,-494.10993,-494.108986,-494.150589,26.661,-1376.953038844,-1383.8267724301,-1390.9377044181,-1287.551831614 -gdb_132373,Cc1nc(nc(n1)F)F,1.95086,1.9428,0.97928,2.1293,58.02,-0.3014,-0.0602,0.2412,1069.3422,0.076872,-518.132404,-518.125103,-518.124159,-518.166321,25.43,-1289.815884086,-1295.899583841,-1302.417519824,-1207.636677937 -gdb_132374,c1c(nc(nc1N)F)N,2.00914,1.86633,0.96842,4.9141,68.98,-0.2265,0.005,0.2315,1111.7286,0.103022,-474.239378,-474.231804,-474.23086,-474.271125,29.604,-1441.231923259,-1448.921418545,-1456.625346538,-1344.18075381 -gdb_132375,c1c(cc(cc1N)F)N,1.821,1.77634,0.9007,2.5766,77.86,-0.1949,0.0239,0.2189,1208.5312,0.125527,-442.102292,-442.09429,-442.093346,-442.134294,32.09,-1652.417567173,-1661.6168491131,-1670.506769116,-1542.771664585 -gdb_132376,c1c(cc(cc1O)F)N,1.82905,1.77793,0.90226,1.4409,73.09,-0.2054,0.0178,0.2232,1185.1364,0.113143,-461.980425,-461.972702,-461.971758,-462.012257,30.793,-1588.2158663651,-1596.7016705721,-1604.9985945701,-1485.20085138 -gdb_132377,c1c(cc(cc1F)F)N,1.80608,1.75599,0.89099,2.9227,69.03,-0.2147,0.0071,0.2218,1167.1062,0.10072,-486.003869,-485.996507,-485.995563,-486.035541,29.106,-1506.3673574591,-1514.1911396711,-1521.895067664,-1410.0246456711 -gdb_132378,c1c(cc(nc1N)F)O,1.94793,1.79662,0.93516,2.3683,68.93,-0.2161,0.0046,0.2207,1136.765,0.10198,-478.048028,-478.040591,-478.039647,-478.079682,29.366,-1482.0331859481,-1489.809277476,-1497.513205469,-1385.283848328 -gdb_132379,c1c(cc(nc1N)O)F,2.00129,1.75302,0.93505,2.6688,69.18,-0.2124,0.0013,0.2137,1135.0155,0.102216,-478.051539,-478.044193,-478.043249,-478.083129,29.114,-1484.236370047,-1492.0695648941,-1499.773492887,-1387.446871851 -gdb_132380,c1c(cc(nc1N)F)F,1.95093,1.74912,0.92274,2.7695,65.01,-0.225,-0.0089,0.2161,1118.961,0.089417,-502.069632,-502.062497,-502.061553,-502.101175,27.815,-1399.0300604821,-1406.1071069841,-1413.218038972,-1308.9837740001 -gdb_132381,c1c(cc(nc1N)F)N,1.94294,1.79252,0.9336,4.0705,73.56,-0.2091,0.012,0.2212,1159.769,0.114346,-458.171169,-458.16344,-458.162496,-458.202978,30.788,-1547.034333222,-1555.515744866,-1563.812668864,-1443.644695364 -gdb_132382,c1c(nc(nc1F)N)N,2.04598,1.82829,0.96626,3.2176,69.14,-0.2181,0.0041,0.2222,1110.937,0.102915,-474.240489,-474.232863,-474.231919,-474.272278,29.764,-1441.929085758,-1449.585950576,-1457.289878569,-1344.904271687 -gdb_132383,c1c(cc(nc1O)F)N,1.95437,1.79732,0.9368,3.3849,68.68,-0.229,0.0034,0.2324,1135.7643,0.102299,-478.053159,-478.0458,-478.044855,-478.084757,29.105,-1485.252934627,-1493.077971857,-1500.781272341,-1388.468456503 -gdb_132384,c1c(cc(nc1F)F)N,1.89779,1.80133,0.92461,5.3169,64.34,-0.242,-0.0065,0.2356,1119.4802,0.089538,-502.070813,-502.063674,-502.06273,-502.102357,27.772,-1399.771148611,-1406.845685077,-1413.956617065,-1309.725489638 -gdb_132385,c1c(nc(nc1O)F)N,2.01517,1.87565,0.97175,3.3873,64.26,-0.2394,-0.0047,0.2347,1088.1364,0.091,-494.119873,-494.112678,-494.111734,-494.15143,27.796,-1378.512398709,-1385.551167162,-1392.66209915,-1288.079566683 -gdb_132386,c1c(nc(nc1F)O)N,2.05304,1.83613,0.96955,2.8715,64.25,-0.2373,-0.0077,0.2296,1088.6326,0.090975,-494.117863,-494.110658,-494.109714,-494.149435,27.832,-1377.251105619,-1384.283598982,-1391.39453097,-1286.827686228 -gdb_132387,c1c(nc(nc1F)F)N,2.00051,1.83799,0.95811,4.9897,60.04,-0.2512,-0.019,0.2323,1072.2575,0.0781,-518.135614,-518.128579,-518.127635,-518.167185,26.577,-1291.8301879761,-1298.080805125,-1304.5987411081,-1208.178845713 -gdb_132388,c1c(nc(nc1F)N)O,2.05588,1.83391,0.96954,2.7671,64.4,-0.2313,-0.0075,0.2239,1087.6391,0.090915,-494.12059,-494.113371,-494.112426,-494.15217,27.89,-1378.962322662,-1385.986030899,-1393.096335378,-1288.543923343 -gdb_132389,c1c(nc(nc1F)N)F,2.03085,1.80554,0.95592,1.6373,60.39,-0.2417,-0.0205,0.2211,1071.7707,0.07795,-518.137029,-518.129921,-518.128977,-518.168697,26.722,-1292.718113211,-1298.922922203,-1305.440858186,-1209.127639321 -gdb_132390,c1(nc(nc(n1)F)N)N,2.03517,1.97317,1.00204,3.691,63.96,-0.2474,0.0003,0.2477,1064.4272,0.091273,-490.31061,-490.302794,-490.301849,-490.342883,28.782,-1337.326473003,-1343.974930858,-1351.085235337,-1246.982747255 -gdb_132391,c1(nc(nc(n1)F)O)N,2.03547,1.98635,1.00531,2.0604,59.34,-0.2635,-0.0147,0.2488,1042.7446,0.079613,-510.185998,-510.178817,-510.177873,-510.217825,26.527,-1271.40225999,-1277.560633316,-1284.078569299,-1187.516229361 -gdb_132392,c1(nc(nc(n1)F)F)N,2.02055,1.95097,0.99257,4.0142,55.26,-0.2753,-0.0305,0.2449,1026.7388,0.066804,-534.201548,-534.194634,-534.19369,-534.233185,25.231,-1184.600195038,-1190.037560523,-1195.962500501,-1107.367642336 -gdb_132393,c1c(cc(cc1O)F)O,1.82749,1.78795,0.90375,3.6072,68.19,-0.2207,0.0101,0.2307,1162.3467,0.100716,-481.85727,-481.849829,-481.848884,-481.888942,29.434,-1523.2059339651,-1530.980142966,-1538.68344345,-1426.828081673 -gdb_132394,c1c(cc(cc1F)F)O,1.81096,1.7596,0.89246,1.9423,64.19,-0.2356,-0.0011,0.2344,1144.1594,0.088364,-505.880803,-505.873737,-505.872792,-505.912313,27.682,-1441.4132733601,-1448.5342454921,-1455.644549971,-1351.706469247 -gdb_132395,c1c(cc(cc1F)F)F,1.76241,1.76231,0.88118,0.0004,60.13,-0.2584,-0.0112,0.2472,1126.2867,0.075931,-529.903101,-529.896388,-529.895444,-529.934465,25.99,-1358.8456391401,-1365.2995692051,-1371.8175051881,-1275.8199233501 -gdb_132396,c1c(cc(nc1O)F)O,1.9585,1.80169,0.93841,2.4859,63.97,-0.2382,-0.0061,0.2321,1113.1993,0.090037,-497.929148,-497.922132,-497.921188,-497.960567,27.5,-1419.705854523,-1426.857574596,-1433.9685065841,-1329.546616421 -gdb_132397,c1c(cc(nc1F)F)O,1.90285,1.80417,0.9261,3.9218,59.71,-0.2602,-0.017,0.2432,1097.1184,0.077288,-521.945952,-521.939166,-521.938221,-521.977313,26.131,-1333.6906858571,-1340.098180256,-1346.61548873,-1250.26775687 -gdb_132398,c1c(cc(nc1O)O)F,2.01125,1.75818,0.93811,1.6741,64.3,-0.2303,-0.009,0.2213,1111.6177,0.090152,-497.93221,-497.925245,-497.924301,-497.963592,27.371,-1421.6272870811,-1428.8110101131,-1435.921942101,-1331.444831146 -gdb_132399,c1c(cc(nc1O)F)F,1.96128,1.75363,0.92582,0.5671,60.1,-0.248,-0.0204,0.2276,1095.5569,0.077473,-521.9499,-521.943189,-521.942245,-521.98121,25.929,-1336.168091389,-1342.622648963,-1349.140584946,-1252.7131594431 -gdb_132400,c1c(cc(nc1F)F)F,1.90606,1.75502,0.91371,2.1609,55.84,-0.2708,-0.0322,0.2386,1079.5617,0.064709,-545.966118,-545.959634,-545.95869,-545.997373,24.568,-1249.7852024491,-1255.4936518221,-1261.4185918001,-1173.0684621451 -gdb_132401,c1c(nc(nc1O)F)O,2.02122,1.88354,0.97498,1.1239,59.56,-0.2609,-0.0179,0.243,1065.2382,0.079159,-513.9987,-513.992014,-513.991069,-514.029951,25.726,-1314.7461891471,-1321.215806937,-1327.733115411,-1230.8589035001 -gdb_132402,c1c(nc(nc1F)O)O,2.06605,1.83771,0.9726,3.3397,59.5,-0.2571,-0.0218,0.2354,1066.0252,0.07906,-513.995877,-513.989175,-513.98823,-514.027141,25.809,-1312.97473124,-1319.434308886,-1325.95161736,-1229.0956032101 -gdb_132403,c1c(nc(nc1F)F)O,2.008,1.84411,0.96129,2.6465,55.41,-0.2774,-0.0337,0.2437,1049.5799,0.066329,-538.013552,-538.007082,-538.006138,-538.044751,24.422,-1227.506122913,-1233.222729903,-1239.147669881,-1150.358911435 -gdb_132404,c1c(nc(nc1F)O)F,2.03785,1.81164,0.95905,1.506,55.5,-0.2725,-0.0361,0.2364,1050.2709,0.066279,-538.011467,-538.004987,-538.004043,-538.042677,24.477,-1226.1977666481,-1231.9080985481,-1237.833038526,-1149.0574577691 -gdb_132405,c1c(nc(nc1F)F)F,1.98028,1.81801,0.94784,2.2286,51.35,-0.2973,-0.0489,0.2484,1034.0071,0.05349,-562.027366,-562.021105,-562.020161,-562.058518,23.143,-1139.6147023371,-1144.5739059641,-1149.9058499371,-1069.2107025731 -gdb_132406,c1(nc(nc(n1)F)O)O,2.0678,1.96853,1.00847,4.0264,54.61,-0.2955,-0.0333,0.2622,1021.7802,0.067923,-530.057972,-530.05151,-530.050566,-530.089133,24.286,-1203.335731251,-1209.056730804,-1214.981670782,-1125.769343761 -gdb_132407,c1(nc(nc(n1)F)F)O,2.02685,1.95772,0.99584,2.197,50.68,-0.3106,-0.0483,0.2624,1005.7183,0.055081,-554.073411,-554.067156,-554.066212,-554.104523,22.996,-1116.4640128,-1121.426353972,-1126.758297945,-1045.639582006 -gdb_132408,c1(nc(nc(n1)F)F)F,1.9671,1.96651,0.9834,0.0003,46.72,-0.3272,-0.0625,0.2647,989.795,0.042187,-578.086781,-578.08072,-578.079775,-578.11785,21.768,-1028.293978228,-1032.4895034021,-1037.2278238611,-964.215269184 -gdb_132409,c1cc(cc(c1)F)C=O,3.67602,1.11469,0.85533,2.0926,74.6,-0.2597,-0.0697,0.19,1220.6884,0.101457,-444.733109,-444.726015,-444.725071,-444.764935,26.816,-1581.9696417791,-1589.9622239121,-1597.666151905,-1485.944449545 -gdb_132410,c1cnc(cc1C=O)F,3.90533,1.12014,0.87047,0.7098,69.23,-0.2751,-0.0899,0.1851,1187.004,0.089835,-460.784699,-460.777737,-460.776793,-460.816532,25.695,-1465.738659745,-1472.9248928131,-1480.035824801,-1376.095234041 -gdb_132411,c1c(cncc1F)C=O,3.79337,1.12532,0.86786,2.5274,70.08,-0.2626,-0.0824,0.1802,1190.5,0.089695,-460.775537,-460.768526,-460.767582,-460.807385,25.836,-1459.989422287,-1467.1449074141,-1474.255839402,-1370.3554092181 -gdb_132412,c1cnc(cc1F)C=O,3.84293,1.12622,0.87097,3.6415,70.06,-0.2604,-0.0789,0.1815,1188.6441,0.089534,-460.774434,-460.767413,-460.766468,-460.806377,25.848,-1459.29727986,-1466.446489897,-1473.556794376,-1369.7228801461 -gdb_132413,c1c(ncnc1F)C=O,4.09482,1.13325,0.88761,2.4144,64.55,-0.2748,-0.099,0.1757,1154.4197,0.077923,-476.829696,-476.822793,-476.821849,-476.861665,24.766,-1345.3705108741,-1351.70458672,-1358.222522703,-1262.1898003611 -gdb_132414,c1cc(nc(c1)F)C=O,2.94947,1.34205,0.92236,5.3096,70.32,-0.2605,-0.0823,0.1782,1140.4308,0.089637,-460.781784,-460.774798,-460.773854,-460.813694,25.778,-1463.90947101,-1471.080643862,-1478.19157585,-1374.314363499 -gdb_132415,c1cnc(nc1C=O)F,3.12831,1.33999,0.93815,4.5561,64.75,-0.2736,-0.1034,0.1702,1108.4567,0.077939,-476.83138,-476.824499,-476.823555,-476.863367,24.681,-1346.4272360301,-1352.775117074,-1359.293053057,-1263.257820679 -gdb_132416,c1c(nc(cn1)F)C=O,3.02543,1.34687,0.93197,3.0362,66.31,-0.2657,-0.0999,0.1658,1113.9047,0.077719,-476.821917,-476.815021,-476.814077,-476.853827,24.868,-1340.489118363,-1346.827586772,-1353.345522755,-1257.271384819 -gdb_132417,c1cnc(nc1F)C=O,3.79813,1.19675,0.91002,3.6926,64.89,-0.2676,-0.0915,0.1762,1134.7884,0.077904,-476.831549,-476.824655,-476.823711,-476.863472,24.801,-1346.533285051,-1352.873008478,-1359.390944461,-1263.323709124 -gdb_132418,c1nc(nc(n1)F)C=O,4.04718,1.20251,0.92706,1.1957,59.21,-0.2829,-0.1129,0.17,1101.8692,0.06631,-492.884675,-492.877889,-492.876945,-492.916651,23.699,-1231.2661568411,-1236.784470987,-1242.709410965,-1154.467212858 -gdb_132419,CC1=CC=C(F)C(=N)N1,3.13842,1.34184,0.94549,3.7177,79.26,-0.191,-0.0278,0.1632,1177.3022,0.125278,-442.085971,-442.078056,-442.077112,-442.118371,30.319,-1642.175992784,-1651.4298680071,-1660.31978801,-1532.7798387781 -gdb_132420,CC1=CC=C(F)C(=N)O1,3.15277,1.37536,0.96333,4.3153,75.63,-0.2109,-0.0434,0.1675,1146.9771,0.111906,-461.948447,-461.940623,-461.939679,-461.980867,29.467,-1568.1493835631,-1576.5718093611,-1584.8687333591,-1465.5033438701 -gdb_132421,Cc1ccc(c(=O)[nH]1)F,3.1379,1.34393,0.94648,5.3029,73.64,-0.2131,-0.0357,0.1774,1160.0566,0.113023,-461.98749,-461.979737,-461.978793,-462.019824,29.21,-1592.6492174501,-1601.1161963871,-1609.4131203851,-1489.9492119831 -gdb_132422,Cc1ccc(c(=O)o1)F,3.17939,1.37797,0.96708,5.0603,70.12,-0.2312,-0.0565,0.1747,1127.9088,0.099757,-481.852083,-481.844413,-481.843469,-481.884415,28.447,-1519.9510447821,-1527.5815542221,-1535.2854822151,-1423.9873484301 -gdb_132423,Cc1ccc([nH]c1=O)F,3.18005,1.33103,0.94371,2.7734,72.71,-0.2153,-0.0323,0.183,1152.8365,0.112929,-461.992097,-461.984364,-461.98342,-462.024399,29.217,-1595.5401514131,-1604.0196805301,-1612.3166045281,-1492.8200656581 -gdb_132424,CC1=CC=C(F)OC1=N,3.18705,1.36411,0.96086,2.2028,74.46,-0.2125,-0.041,0.1715,1141.6382,0.112173,-461.954502,-461.946775,-461.945831,-461.986797,29.254,-1571.9489505581,-1580.4322447291,-1588.7291687271,-1469.2244722401 -gdb_132425,Cc1ccc(oc1=O)F,3.22577,1.36177,0.96319,3.9073,69.21,-0.2321,-0.0543,0.1778,1123.9456,0.099881,-481.859137,-481.8515,-481.850556,-481.891455,28.332,-1524.377493268,-1532.0287105051,-1539.7326384981,-1428.4050117901 -gdb_132426,CC1=CN=C(F)C(=N)N1,3.19248,1.38035,0.9695,3.8033,75.02,-0.2077,-0.0458,0.1619,1140.2982,0.113608,-458.139638,-458.131894,-458.13095,-458.171937,29.288,-1527.248346943,-1535.720345952,-1544.01726995,-1424.166188495 -gdb_132427,CC1=CN=C(F)C(=N)O1,3.22899,1.41673,0.99075,2.6385,70.81,-0.2317,-0.0658,0.1659,1107.7499,0.100461,-478.001618,-477.993992,-477.993048,-478.033947,28.325,-1452.9104932581,-1460.5679855851,-1468.2719135781,-1356.5847242131 -gdb_132428,Cc1cnc(c(=O)[nH]1)F,3.18684,1.38386,0.97071,5.5172,69.57,-0.2297,-0.0547,0.175,1123.1319,0.10135,-478.039325,-478.031749,-478.030804,-478.071544,28.178,-1476.5719751211,-1484.2608428981,-1491.9641433821,-1380.1771800861 -gdb_132429,Cc1cnc(c(=O)o1)F,3.22483,1.41993,0.99192,4.3732,65.93,-0.2503,-0.0777,0.1725,1091.4203,0.088061,-497.902522,-497.895017,-497.894073,-497.934786,27.425,-1402.997799889,-1409.8426680611,-1416.9536000491,-1313.368806892 -gdb_132430,CC1=CN=C(F)NC1=N,3.21392,1.36324,0.96285,1.457,72.72,-0.2215,-0.0319,0.1896,1135.9905,0.113788,-458.147347,-458.139683,-458.138739,-458.179523,29.022,-1532.0858138241,-1540.608013553,-1548.904937551,-1428.926471769 -gdb_132431,Cc1cnc([nH]c1=O)F,3.23719,1.36683,0.96674,0.5535,67.28,-0.2442,-0.0431,0.2011,1115.9614,0.101686,-478.054472,-478.04693,-478.045986,-478.086701,27.883,-1486.076853944,-1493.787057027,-1501.4909850201,-1389.688333999 -gdb_132432,CC1=CN=C(F)OC1=N,3.23852,1.40123,0.98394,0.7477,68.93,-0.2394,-0.0518,0.1876,1105.5838,0.100835,-478.016962,-478.009401,-478.008456,-478.0492,28.014,-1462.538991354,-1470.2372717661,-1477.9405722501,-1366.15611899 -gdb_132433,Cc1cnc(oc1=O)F,3.27756,1.39858,0.98622,2.5107,63.75,-0.2617,-0.0664,0.1953,1088.1183,0.088537,-497.920106,-497.912627,-497.911683,-497.95238,27.108,-1414.031918145,-1420.893101551,-1428.0040335391,-1324.409200238 -gdb_132434,CC1=NC=C(F)C(=N)N1,3.1924,1.37124,0.965,2.2725,73.88,-0.216,-0.0369,0.1791,1142.2042,0.113714,-458.143022,-458.135224,-458.13428,-458.175541,29.13,-1529.371837399,-1537.8099509221,-1546.10687492,-1426.427730931 -gdb_132435,CC1=NC=C(F)C(=N)O1,3.20137,1.40585,0.98282,3.0346,70.45,-0.235,-0.054,0.181,1112.729,0.100221,-478.006563,-477.998828,-477.997884,-478.039059,28.461,-1456.0135252631,-1463.6026191091,-1471.3065471021,-1359.7925502211 -gdb_132436,Cc1[nH]c(=O)c(cn1)F,3.18805,1.37345,0.96569,3.9547,68.58,-0.2391,-0.046,0.1931,1125.3526,0.101376,-478.043076,-478.035428,-478.034484,-478.075528,28.102,-1478.92576138,-1486.5694485091,-1494.2733765021,-1382.6771759421 -gdb_132437,Cc1ncc(c(=O)o1)F,3.22849,1.40801,0.98641,3.2317,65.02,-0.2577,-0.0679,0.1898,1093.9639,0.08803,-497.909065,-497.901471,-497.900527,-497.941502,27.467,-1407.1035912761,-1413.8926111471,-1421.0035431351,-1317.5831573361 -gdb_132438,CC1=NC=C(F)NC1=N,3.18349,1.36332,0.96013,2.7515,74.91,-0.2099,-0.043,0.1669,1138.0228,0.11279,-458.127722,-458.11992,-458.118976,-458.160031,29.659,-1519.770949699,-1528.206553186,-1536.503477184,-1416.695066341 -gdb_132439,Cc1c(=O)[nH]c(cn1)F,3.20087,1.36808,0.96409,2.0525,69.52,-0.2298,-0.0547,0.1752,1117.8907,0.10078,-478.0347,-478.027061,-478.026117,-478.067016,28.422,-1473.669745996,-1481.3190807061,-1489.0230086991,-1377.3358193341 -gdb_132440,CC1=NC=C(F)OC1=N,3.21075,1.40184,0.98165,0.8031,70.82,-0.2301,-0.0634,0.1667,1106.819,0.100052,-477.998247,-477.990606,-477.989662,-478.030603,28.434,-1450.795160419,-1458.4432401111,-1466.1471681041,-1354.486334117 -gdb_132441,Cc1c(=O)oc(cn1)F,3.24439,1.4017,0.98472,1.9312,65.98,-0.2485,-0.0786,0.1699,1088.7131,0.087732,-497.90036,-497.892829,-497.891884,-497.932687,27.519,-1401.641125431,-1408.4696783691,-1415.5799828481,-1312.051665501 -gdb_132442,NC1=CC=C(F)C(=N)O1,3.16992,1.39728,0.97058,5.489,73.44,-0.1916,-0.03,0.1616,1108.594,0.100958,-478.000542,-477.992894,-477.99195,-478.032588,29.501,-1452.235293574,-1459.878980703,-1467.582908696,-1355.731939482 -gdb_132443,c1cc([nH]c(=O)c1F)N,3.16304,1.35957,0.95205,6.2995,70.84,-0.1984,-0.0251,0.1733,1123.04,0.102077,-478.036802,-478.029242,-478.028298,-478.068694,29.174,-1474.9887699141,-1482.6876778351,-1490.3916058281,-1378.388779436 -gdb_132444,c1cc(oc(=O)c1F)N,3.19431,1.39873,0.97337,6.0158,68.15,-0.2065,-0.0424,0.1641,1090.1572,0.088773,-497.90625,-497.898764,-497.897819,-497.938145,28.569,-1405.3371534411,-1412.1939442841,-1419.3042487631,-1315.4766096231 -gdb_132445,c1cc([nH]c(=O)c1N)F,3.2454,1.3485,0.95351,2.3725,70.6,-0.1899,-0.0218,0.1681,1114.064,0.102368,-478.043099,-478.035709,-478.034765,-478.074755,28.983,-1478.940194087,-1486.745778538,-1494.4497065311,-1382.192111485 -gdb_132446,NC1=CC=C(F)OC1=N,3.24914,1.38431,0.97159,2.1776,72.32,-0.189,-0.0302,0.1588,1102.4589,0.101506,-478.005386,-477.997939,-477.996994,-478.037171,29.095,-1455.27494717,-1463.044763608,-1470.748064092,-1358.607813229 -gdb_132447,c1cc(oc(=O)c1N)F,3.28647,1.38555,0.97552,4.0039,67.1,-0.2041,-0.0447,0.1593,1083.3964,0.0893,-497.908508,-497.901198,-497.900254,-497.94022,28.075,-1406.754068763,-1413.7213011901,-1420.8322331781,-1316.778690798 -gdb_132448,NC1=CN=C(F)C(=N)N1,3.21944,1.39818,0.97631,4.7742,72.42,-0.1969,-0.0372,0.1597,1102.8708,0.102674,-474.188188,-474.180646,-474.179702,-474.220081,29.17,-1409.109737549,-1416.8193131231,-1424.523241116,-1312.150184414 -gdb_132449,NC1=CN=C(F)C(=N)O1,3.22437,1.43898,0.99586,5.7046,69.41,-0.2085,-0.0515,0.1569,1072.0952,0.089238,-494.052669,-494.045182,-494.044238,-494.084691,28.411,-1336.341283873,-1343.196819698,-1350.3077516861,-1246.200243532 -gdb_132450,c1c([nH]c(=O)c(n1)F)N,3.21356,1.40103,0.97711,6.509,67.06,-0.214,-0.0464,0.1675,1086.078,0.090357,-494.087829,-494.080445,-494.079501,-494.119649,28.096,-1358.404500313,-1365.324669565,-1372.435601553,-1268.136703154 -gdb_132451,c1c(oc(=O)c(n1)F)N,3.24512,1.44239,0.99922,5.754,64.57,-0.2217,-0.0658,0.1558,1053.411,0.076963,-513.955353,-513.94802,-513.947076,-513.98721,27.558,-1287.545556524,-1293.6091759911,-1300.1271119741,-1204.038541331 -gdb_132452,NC1=CN=C(F)NC1=N,3.29524,1.37817,0.97261,1.6629,70.75,-0.1951,-0.0207,0.1744,1097.9813,0.103064,-474.198127,-474.19075,-474.189806,-474.229786,28.913,-1415.3465495,-1423.159664059,-1430.863592052,-1318.240159259 -gdb_132453,c1c(c(=O)[nH]c(n1)F)N,3.31678,1.38346,0.97711,1.1549,65.38,-0.2099,-0.0333,0.1767,1077.4392,0.091033,-494.10429,-494.097086,-494.096141,-494.135873,27.711,-1368.733925962,-1375.767046834,-1382.877351313,-1278.31740917 -gdb_132454,NC1=CN=C(F)OC1=N,3.31326,1.42099,0.99537,1.909,67.01,-0.2091,-0.0411,0.168,1066.5574,0.090115,-494.066705,-494.05943,-494.058486,-494.098418,27.887,-1345.149000197,-1352.1375679301,-1359.2484999181,-1254.814059575 -gdb_132455,c1c(c(=O)oc(n1)F)N,3.35119,1.42175,0.99914,3.1369,61.87,-0.2244,-0.057,0.1674,1047.8913,0.077858,-513.968455,-513.961297,-513.960353,-514.000125,26.914,-1295.767179442,-1301.940612984,-1308.4585489671,-1212.142820066 -gdb_132456,NC1=NC=C(F)C(=N)O1,3.21993,1.43525,0.99319,4.5884,67.77,-0.2149,-0.037,0.1779,1071.8336,0.089679,-494.06598,-494.058514,-494.05757,-494.097912,28.329,-1344.694056172,-1351.562769686,-1358.673701674,-1254.496540021 -gdb_132457,c1c(c(=O)[nH]c(n1)N)F,3.21773,1.39556,0.97424,5.1488,65.63,-0.2222,-0.0329,0.1893,1085.7816,0.090827,-494.099582,-494.092267,-494.091323,-494.13131,27.892,-1365.77961359,-1372.743080963,-1379.854012951,-1275.454085603 -gdb_132458,c1c(c(=O)oc(n1)N)F,3.24529,1.43689,0.99617,4.6116,62.47,-0.2308,-0.0507,0.1802,1053.3166,0.077367,-513.970506,-513.963098,-513.962154,-514.002438,27.488,-1297.054200401,-1303.070756693,-1309.5886926761,-1213.594248383 -gdb_132459,c1c([nH]c(=O)c(n1)N)F,3.25783,1.39434,0.97679,0.7089,66.61,-0.203,-0.0367,0.1663,1076.5818,0.090443,-494.095393,-494.088043,-494.087099,-494.127068,28.311,-1363.150978389,-1370.0924829471,-1377.2034149351,-1272.792192425 -gdb_132460,NC1=NC=C(F)OC1=N,3.26243,1.43205,0.99556,0.9539,67.77,-0.2049,-0.0452,0.1598,1065.0019,0.089657,-494.059587,-494.052165,-494.051221,-494.09145,28.337,-1340.682391135,-1347.578715045,-1354.6896470331,-1250.441576863 -gdb_132461,c1c(oc(=O)c(n1)N)F,3.29444,1.43473,0.99981,2.2489,62.96,-0.2188,-0.0612,0.1576,1045.8985,0.077406,-513.960117,-513.952852,-513.951908,-513.991857,27.372,-1290.5350094,-1296.641299479,-1303.1592354621,-1206.954575654 -gdb_132462,OC1=CC=C(F)C(=N)N1,3.17874,1.36414,0.95451,4.4715,71.16,-0.189,-0.0206,0.1684,1114.3236,0.101979,-478.014374,-478.006952,-478.006008,-478.046125,28.991,-1460.914998062,-1468.7005022251,-1476.404430218,-1364.226528815 -gdb_132463,OC1=CC=C(F)NC1=N,3.17765,1.34839,0.94668,2.7302,71.36,-0.187,-0.0174,0.1696,1117.9703,0.101534,-478.002742,-477.995282,-477.994338,-478.034548,29.194,-1453.6158133741,-1461.377472195,-1469.0814001881,-1356.9618571221 -gdb_132464,FC1=CC=C(F)C(=N)N1,3.17472,1.32888,0.93677,3.5108,67.25,-0.2024,-0.0304,0.1719,1099.1302,0.089178,-502.027137,-502.020018,-502.019074,-502.058792,27.502,-1372.364065527,-1379.4511521731,-1386.562084161,-1282.388060053 -gdb_132465,OC1=CC=C(F)C(=N)O1,3.18079,1.3995,0.97189,3.4199,68.13,-0.2047,-0.0392,0.1656,1085.1485,0.088586,-497.878489,-497.871128,-497.870184,-497.910355,28.114,-1387.9168760921,-1394.85210556,-1401.963037548,-1298.0381345131 -gdb_132466,OC1=CC=C(F)OC1=N,3.30155,1.38838,0.97737,1.2467,67.32,-0.2061,-0.0404,0.1657,1076.6559,0.089436,-497.885956,-497.878919,-497.877975,-497.917455,27.313,-1392.6024857951,-1399.741028179,-1406.851960167,-1302.4934484131 -gdb_132467,FC1=CC=C(F)C(=N)O1,3.2047,1.36645,0.95798,2.8913,63.5,-0.2208,-0.0505,0.1703,1067.3693,0.076397,-521.896842,-521.889891,-521.888947,-521.928513,26.274,-1302.8737188671,-1309.1776742811,-1315.6956102641,-1219.64531767 -gdb_132468,c1cc(oc(=O)c1F)O,3.2052,1.40058,0.97467,3.7809,62.87,-0.2225,-0.0536,0.1689,1067.0471,0.076576,-517.783946,-517.776812,-517.775868,-517.815634,26.956,-1340.8612312001,-1347.050352467,-1353.56828845,-1257.6083571521 -gdb_132469,c1cc(oc(=O)c1O)F,3.32394,1.39177,0.98101,2.7163,62.07,-0.2235,-0.0559,0.1675,1058.0178,0.077239,-517.787527,-517.780625,-517.779681,-517.818962,26.325,-1343.108340929,-1349.443044284,-1355.960980267,-1259.6967071041 -gdb_132470,c1cc(oc(=O)c1F)F,3.233,1.36655,0.96054,4.2117,58.22,-0.2411,-0.0659,0.1753,1049.5894,0.064239,-541.800454,-541.793667,-541.792723,-541.832002,25.26,-1254.66031987,-1260.1786340161,-1266.1035739941,-1178.0922991991 -gdb_132471,OC1=CN=C(F)C(=N)N1,3.23228,1.40458,0.97911,3.939,67.18,-0.2056,-0.0413,0.1643,1077.642,0.090267,-494.06666,-494.059412,-494.058468,-494.098341,27.929,-1345.120762292,-1352.1262727681,-1359.237204756,-1254.765741382 -gdb_132472,FC1=CN=C(F)C(=N)N1,3.23574,1.37227,0.9636,2.0209,62.93,-0.2198,-0.0538,0.166,1059.755,0.077839,-518.085222,-518.078325,-518.077381,-518.116762,26.253,-1260.2087544481,-1266.545967839,-1273.063903822,-1176.537959406 -gdb_132473,OC1=CN=C(F)C(=N)O1,3.2348,1.44147,0.99713,4.2596,64.06,-0.2229,-0.061,0.1619,1049.0233,0.07676,-513.929353,-513.922102,-513.921157,-513.961243,27.131,-1271.230322524,-1277.345397729,-1283.862706203,-1187.744015128 -gdb_132474,OC1=NC=C(F)OC1=N,3.2278,1.43691,0.99428,1.5229,63.27,-0.2236,-0.0573,0.1664,1048.1323,0.077486,-513.930905,-513.923903,-513.922959,-513.962623,26.485,-1272.2042164921,-1278.475541438,-1284.993477421,-1188.609977548 -gdb_132475,FC1=CN=C(F)C(=N)O1,3.25617,1.40783,0.98288,2.4848,59.22,-0.2416,-0.0723,0.1693,1031.1614,0.064726,-537.947339,-537.940554,-537.93961,-537.978976,25.188,-1185.9568694961,-1191.4758111511,-1197.4007511291,-1109.08450696 -gdb_132476,c1c(oc(=O)c(n1)F)O,3.25575,1.44443,1.00053,3.6409,59.2,-0.2394,-0.0774,0.162,1030.7257,0.064678,-533.831682,-533.824672,-533.823728,-533.86335,26.023,-1222.2118294801,-1227.58958161,-1233.514521588,-1145.323779219 -gdb_132477,c1c(oc(=O)c(n1)O)F,3.25749,1.4385,0.99785,3.1409,58.36,-0.2402,-0.0738,0.1664,1029.7679,0.065253,-533.832116,-533.825275,-533.824331,-533.863677,25.547,-1222.4841683861,-1227.967969537,-1233.8929095151,-1145.5289746621 -gdb_132478,c1c(oc(=O)c(n1)F)F,3.27948,1.41002,0.98606,2.7359,54.3,-0.2607,-0.0896,0.1711,1013.1985,0.052502,-557.847803,-557.841183,-557.840238,-557.879298,24.221,-1135.768072167,-1140.5020000631,-1145.8333165271,-1065.544167486 -gdb_132479,OC1=NC=C(F)C(=N)N1,3.24254,1.40128,0.97844,2.3615,65.82,-0.2162,-0.0303,0.1859,1076.5345,0.091205,-494.08169,-494.074643,-494.073699,-494.113224,27.142,-1354.552222562,-1361.683862347,-1368.794794335,-1264.104957829 -gdb_132480,FC1=NC=C(F)C(=N)N1,3.23571,1.365,0.96001,2.7071,61.97,-0.2297,-0.0414,0.1883,1062.6427,0.078051,-518.088642,-518.08177,-518.080825,-518.120169,26.023,-1262.3548352281,-1268.7077363441,-1275.225044818,-1178.675882569 -gdb_132481,OC1=NC=C(F)C(=N)O1,3.25155,1.43619,0.99618,3.1254,62.67,-0.2316,-0.0482,0.1834,1049.0413,0.077847,-513.9424,-513.935416,-513.934472,-513.974042,26.313,-1279.4174324471,-1285.700052555,-1292.2179885381,-1195.7755028191 -gdb_132482,OC1=CN=C(F)OC1=N,3.26707,1.4263,0.99285,1.5403,62.29,-0.2283,-0.0484,0.1799,1049.7688,0.077436,-513.934842,-513.927749,-513.926805,-513.966565,26.664,-1274.674719425,-1280.888941052,-1287.406877035,-1191.083618026 -gdb_132483,FC1=NC=C(F)C(=N)O1,3.25905,1.40392,0.98123,0.9034,58.31,-0.2483,-0.0624,0.1859,1032.0544,0.065076,-537.956482,-537.949719,-537.948775,-537.988065,25.002,-1191.6941842831,-1197.226931136,-1203.151871114,-1114.787936261 -gdb_132484,c1c(c(=O)oc(n1)O)F,3.28065,1.43644,0.99902,3.9918,57.39,-0.252,-0.0644,0.1877,1031.1708,0.065655,-533.845049,-533.838217,-533.837273,-533.87659,25.317,-1230.5997422831,-1236.089191015,-1242.014130993,-1153.631998379 -gdb_132485,c1c(c(=O)oc(n1)F)F,3.28819,1.40388,0.98384,2.0509,53.11,-0.271,-0.0794,0.1916,1014.4266,0.052885,-557.858481,-557.851865,-557.850921,-557.889967,24.02,-1142.468613269,-1147.205051201,-1152.536995174,-1072.239061007 -gdb_132486,Cc1cc(ccc1F)N,3.04373,1.29692,0.91539,2.4482,80.65,-0.1957,0.0016,0.1974,1220.741,0.136218,-426.049219,-426.040821,-426.039876,-426.082116,32.124,-1767.71795336,-1777.5579219891,-1787.040210488,-1652.25629736 -gdb_132487,Cc1cc(cnc1F)N,3.10491,1.33449,0.93962,4.0149,76.51,-0.209,-0.0194,0.1896,1182.2717,0.124793,-442.104572,-442.096379,-442.095435,-442.137311,30.903,-1653.848287693,-1662.9277154141,-1671.8176354171,-1544.6648592381 -gdb_132488,Cc1cc(ncc1F)N,3.11034,1.32907,0.9373,2.6254,76.61,-0.2079,-0.0164,0.1915,1182.1388,0.124865,-442.105137,-442.096991,-442.096047,-442.13785,30.894,-1654.202830278,-1663.3117509221,-1672.201670925,-1545.0030865891 -gdb_132489,Cc1cc(ccc1N)F,3.0332,1.28547,0.90883,2.7957,80.15,-0.1969,0.001,0.1978,1218.1914,0.136464,-426.04792,-426.039776,-426.038832,-426.080217,31.894,-1766.902819169,-1776.9021750841,-1786.3850910921,-1651.0646577691 -gdb_132490,Cc1cc(ccc1F)O,3.05704,1.29838,0.91646,1.8919,75.76,-0.2127,-0.005,0.2076,1195.4513,0.123818,-445.92758,-445.919468,-445.918523,-445.960313,30.842,-1703.6593246041,-1712.790208063,-1721.679500557,-1594.832321261 -gdb_132491,Cc1cc(ccc1O)F,3.04146,1.29046,0.9112,2.2309,75.44,-0.2126,-0.0058,0.2069,1195.1312,0.123845,-445.926285,-445.918283,-445.917338,-445.958577,30.845,-1702.8467004491,-1712.0466098981,-1720.935902392,-1593.7429656371 -gdb_132492,Cc1cc(ccc1F)F,3.06252,1.2713,0.90337,0.4813,71.58,-0.2338,-0.0139,0.2199,1175.2877,0.11152,-469.95192,-469.944212,-469.943268,-469.984425,29.069,-1622.373063762,-1630.8689081131,-1639.165832111,-1520.1756930041 -gdb_132493,Cc1cc(cnc1C)F,3.02536,1.30831,0.92375,2.2998,78.86,-0.2408,-0.0221,0.2186,1215.3618,0.135535,-426.046574,-426.038335,-426.037391,-426.0793,31.017,-1766.0581920551,-1775.9979346151,-1785.4808506231,-1650.4892320161 -gdb_132494,Cc1cc(cnc1N)F,3.06334,1.32629,0.93175,2.8111,76.41,-0.2085,-0.0179,0.1906,1179.4291,0.125116,-442.103366,-442.095457,-442.094513,-442.135521,30.658,-1653.0915118391,-1662.3491521161,-1671.2390721191,-1543.5416181281 -gdb_132495,Cc1cc(cnc1F)O,3.11751,1.33591,0.94058,4.0962,71.72,-0.2267,-0.0267,0.1999,1157.5644,0.112326,-461.981483,-461.973551,-461.972607,-462.014073,29.664,-1588.8797708871,-1597.234425713,-1605.531349711,-1486.340407724 -gdb_132496,Cc1cc(cnc1O)F,3.09368,1.33148,0.9362,1.0782,71.8,-0.2263,-0.0261,0.2003,1155.3187,0.11288,-461.986512,-461.978832,-461.977887,-462.018726,29.184,-1592.0355136481,-1600.5483007421,-1608.8445972311,-1489.2602071011 -gdb_132497,Cc1cc(cnc1F)F,3.12223,1.30785,0.92701,2.4198,67.48,-0.2487,-0.0362,0.2125,1137.5235,0.100119,-486.005005,-485.997505,-485.996561,-486.037341,27.832,-1507.080207683,-1514.8173936531,-1522.5213216461,-1411.1541618711 -gdb_132498,Cc1cc(ncc1N)F,3.10268,1.31824,0.9315,4.4139,75.65,-0.2114,-0.0199,0.1915,1180.1176,0.125037,-442.104207,-442.096235,-442.095291,-442.136461,30.659,-1653.619246908,-1662.837354118,-1671.727274121,-1544.1314765881 -gdb_132499,Cc1cc(ncc1F)O,3.12872,1.33387,0.94059,0.9694,71.68,-0.2283,-0.0255,0.2028,1156.0846,0.112803,-461.987614,-461.979847,-461.978903,-462.0201,29.235,-1592.7270285661,-1601.185222377,-1609.4821463751,-1490.1224044671 -gdb_132500,Cc1cc(ncc1O)F,3.10978,1.32339,0.93375,4.5433,71.04,-0.228,-0.0273,0.2007,1157.6863,0.112355,-461.980961,-461.973104,-461.972159,-462.013237,29.669,-1588.552211189,-1596.95392919,-1605.250225679,-1485.8158102001 -gdb_132501,Cc1cc(ncc1F)F,3.12975,1.30384,0.92565,2.8268,67.17,-0.2516,-0.0357,0.2159,1138.0581,0.100082,-486.005837,-485.998306,-485.997362,-486.038293,27.839,-1507.602295171,-1515.3200283621,-1523.0239563551,-1411.7515504391 -gdb_132502,Cc1ccc(c(c1)F)C,3.04164,1.2848,0.91344,1.1463,83.81,-0.2299,-0.0018,0.2281,1263.943,0.146805,-410.00054,-409.991712,-409.990768,-410.035613,32.24,-1885.7756140931,-1896.2349341051,-1906.310846118,-1765.3020437101 -gdb_132503,Cc1ccc(nc1F)C,3.08607,1.34938,0.94985,2.6595,79.67,-0.2405,-0.0218,0.2187,1212.253,0.135479,-426.059159,-426.050679,-426.049735,-426.092627,31.042,-1773.9553928201,-1783.7439057111,-1793.226821719,-1658.8520444591 -gdb_132504,Cc1ccc(c(c1)F)N,3.07736,1.29823,0.91909,1.4218,81.4,-0.1981,0.0047,0.2028,1229.4955,0.136241,-426.048993,-426.040571,-426.039627,-426.082305,32.064,-1767.576136326,-1777.4010447391,-1786.883960747,-1652.3748965611 -gdb_132505,Cc1ccc(c(n1)F)N,3.12008,1.36475,0.95591,3.0707,77.6,-0.2084,-0.0152,0.1932,1178.0879,0.124775,-442.107843,-442.09969,-442.098745,-442.140574,30.918,-1655.9008696321,-1665.0053977131,-1673.8946902071,-1546.7124211051 -gdb_132506,Cc1ccc(cc1F)N,3.06918,1.30055,0.91943,2.1859,81.3,-0.1995,0.0078,0.2074,1224.2967,0.136276,-426.050942,-426.042573,-426.041629,-426.083771,32.108,-1768.7991513671,-1778.6573177571,-1788.140233765,-1653.2948247551 -gdb_132507,Cc1ccc(nc1F)N,3.10898,1.37296,0.95866,2.86,77.34,-0.2083,-0.0095,0.1988,1170.9261,0.125022,-442.116052,-442.107942,-442.106997,-442.148719,30.815,-1661.0520910131,-1670.183601981,-1679.072894475,-1551.8234819101 -gdb_132508,Cc1ccc(c(c1)C)F,3.01399,1.28329,0.91018,1.3476,83.39,-0.2274,-0.0014,0.226,1259.6484,0.146869,-409.999971,-409.991173,-409.990229,-410.034515,32.223,-1885.4185614721,-1895.8967067541,-1905.9726187671,-1764.6130388281 -gdb_132509,Cc1ccc(c(n1)C)F,3.01972,1.34842,0.94301,1.2838,79.63,-0.2387,-0.0228,0.2158,1208.9506,0.135044,-426.051132,-426.042536,-426.041592,-426.085003,31.292,-1768.918378077,-1778.6340999241,-1788.117015932,-1654.067915843 -gdb_132510,Cc1ccc(c(c1)N)F,3.09719,1.29221,0.91778,1.6615,80.77,-0.2011,0.0051,0.2062,1225.2745,0.13624,-426.049194,-426.04077,-426.039826,-426.082652,32.083,-1767.7022656351,-1777.5259190301,-1787.008835038,-1652.5926421841 -gdb_132511,Cc1ccc(c(n1)N)F,3.11658,1.35843,0.95225,0.8533,77.19,-0.2092,-0.0126,0.1966,1173.8768,0.124737,-442.107682,-442.099537,-442.098593,-442.140416,31.03,-1655.7998406831,-1664.9093888361,-1673.799308839,-1546.6132746831 -gdb_132512,Cc1ccc(c(c1)F)O,3.10171,1.30182,0.9222,0.9863,76.08,-0.2164,-0.0024,0.214,1205.558,0.123897,-445.927061,-445.918897,-445.917953,-445.960969,30.679,-1703.3336474331,-1712.4319004241,-1721.3218204271,-1595.243967165 -gdb_132513,Cc1ccc(c(c1)O)F,3.13865,1.29394,0.92145,0.773,75.8,-0.2199,-0.0022,0.2177,1203.0978,0.123976,-445.927221,-445.919113,-445.918168,-445.960524,30.649,-1703.434048873,-1712.5674423681,-1721.4567348621,-1594.9647256601 -gdb_132514,Cc1ccc(c(c1)F)F,3.0503,1.29059,0.912,2.4546,71.89,-0.237,-0.0114,0.2256,1188.7861,0.111334,-469.945823,-469.937949,-469.937005,-469.979378,29.138,-1618.5471413891,-1626.9388192461,-1635.2357432441,-1517.0086550811 -gdb_132515,Cc1ccc(c(n1)F)O,3.13813,1.36917,0.9589,1.4641,72.19,-0.2281,-0.0234,0.2047,1154.6925,0.112518,-461.985396,-461.977562,-461.976618,-462.017943,29.478,-1591.3352136041,-1599.751364312,-1608.0482883101,-1488.768867554 -gdb_132516,Cc1ccc(c(n1)O)F,3.11172,1.36608,0.95492,1.97,72.42,-0.2283,-0.0223,0.206,1153.8614,0.112639,-461.985775,-461.977988,-461.977044,-462.018303,29.312,-1591.5730395151,-1600.0186831461,-1608.3156071441,-1488.9947707941 -gdb_132517,Cc1ccc(c(n1)F)F,3.09026,1.3556,0.94777,3.0574,68.01,-0.2484,-0.0331,0.2153,1138.3147,0.099937,-486.002994,-485.99543,-485.994485,-486.035485,27.94,-1505.8182870841,-1513.5153124781,-1521.2186129621,-1409.9895051671 -gdb_132518,Cc1ccc(cc1C)F,2.99139,1.27324,0.90304,1.8218,82.77,-0.2282,-0.0015,0.2267,1252.5774,0.147286,-409.998045,-409.989693,-409.988749,-410.030763,32.016,-1884.209979138,-1894.9679934341,-1905.043905447,-1762.25862506 -gdb_132519,Cc1ccc(cc1N)F,3.07582,1.28342,0.91145,2.6344,80.21,-0.2031,0.0084,0.2115,1217.6494,0.136553,-426.049942,-426.041841,-426.040896,-426.082163,31.9,-1768.171642367,-1778.1979811691,-1787.680269668,-1652.285790283 -gdb_132520,Cc1ccc(cc1F)O,3.08078,1.30154,0.92017,0.4951,76.07,-0.2169,0.0007,0.2176,1199.2244,0.12389,-445.928736,-445.92064,-445.919696,-445.961426,30.794,-1704.3847250081,-1713.525648611,-1722.4155686141,-1595.5307387781 -gdb_132521,Cc1ccc(cc1O)F,3.10616,1.28551,0.91442,2.8411,75.46,-0.2206,0.0012,0.2218,1196.2634,0.123929,-445.927967,-445.92001,-445.919066,-445.960208,30.76,-1703.9021705871,-1713.1303179411,-1722.0202379441,-1594.7664328161 -gdb_132522,Cc1ccc(cc1F)F,3.09008,1.27379,0.90702,1.4477,71.62,-0.2374,-0.009,0.2284,1178.9949,0.111526,-469.952408,-469.944706,-469.943762,-469.984859,29.066,-1622.6792881541,-1631.1788975591,-1639.4758215571,-1520.4480319101 -gdb_132523,Cc1ccc(nc1C)F,3.02158,1.33824,0.9382,3.1417,78.61,-0.2401,-0.0217,0.2184,1202.5358,0.135559,-426.056546,-426.048282,-426.047338,-426.089391,30.964,-1772.3157118031,-1782.239766638,-1791.7226826461,-1656.821425335 -gdb_132524,Cc1ccc(nc1N)F,3.11681,1.35101,0.94869,3.3586,76.29,-0.2114,-0.0092,0.2022,1166.8083,0.125233,-442.115514,-442.107632,-442.106688,-442.147632,30.629,-1660.7144911711,-1669.9890741911,-1678.8789941941,-1551.1413796271 -gdb_132525,Cc1ccc(nc1F)O,3.1178,1.3776,0.9611,1.5673,71.98,-0.228,-0.0196,0.2084,1145.5842,0.112995,-461.997392,-461.989659,-461.988715,-462.029873,29.09,-1598.8628115681,-1607.3423406851,-1615.6392646831,-1496.2550499241 -gdb_132526,Cc1ccc(nc1O)F,3.16114,1.35284,0.95294,1.8079,71.6,-0.2292,-0.0187,0.2105,1144.8766,0.113031,-461.997473,-461.989815,-461.988871,-462.02973,29.035,-1598.9136397971,-1607.4402320891,-1615.7371560871,-1496.165316137 -gdb_132527,Cc1ccc(nc1F)F,3.14575,1.34055,0.94546,3.5343,67.32,-0.2493,-0.0303,0.219,1128.9262,0.100281,-486.015167,-486.007694,-486.006749,-486.047517,27.689,-1513.4569541411,-1521.2110828541,-1528.9143833381,-1417.5396934551 -gdb_132528,Cc1cc(c(nc1)C)F,3.06978,1.32005,0.93376,1.7595,80,-0.241,-0.0235,0.2175,1226.6336,0.135226,-426.04926,-426.040676,-426.039732,-426.083023,31.198,-1767.7436812291,-1777.4669331841,-1786.949849192,-1652.8254480231 -gdb_132529,Cc1cnc(c(n1)F)C,3.10744,1.38537,0.96966,1.0946,76.28,-0.2526,-0.0468,0.2058,1177.1637,0.123467,-442.104962,-442.096603,-442.095659,-442.138364,30.179,-1654.0930162031,-1663.0682774301,-1671.958197433,-1545.3256262151 -gdb_132530,Cc1cc(c(cn1)C)F,3.09699,1.31208,0.93223,0.7524,79.5,-0.2487,-0.0147,0.234,1226.8428,0.135355,-426.052023,-426.04343,-426.042486,-426.086013,31.116,-1769.4774885961,-1779.1950929701,-1788.678008978,-1654.701699933 -gdb_132531,Cc1cnc(nc1F)C,3.13942,1.37787,0.96903,1.6864,74.93,-0.2575,-0.0333,0.2243,1176.6619,0.123701,-442.112859,-442.104421,-442.103477,-442.146779,30.054,-1659.0484547761,-1667.9741427921,-1676.864062795,-1550.60611445 -gdb_132532,Cc1cc(c(nc1)N)F,3.10089,1.33921,0.94139,1.1211,77.72,-0.208,-0.0141,0.1939,1190.4955,0.124911,-442.104922,-442.096788,-442.095843,-442.13758,30.911,-1654.067915843,-1663.1843665951,-1672.073659089,-1544.833659159 -gdb_132533,Cc1cnc(c(n1)F)N,3.13691,1.40694,0.97779,1.4618,74.24,-0.2188,-0.036,0.1828,1141.3056,0.113012,-458.16108,-458.153108,-458.152164,-458.193586,30.013,-1540.7033949211,-1549.032321878,-1557.3292458761,-1437.751130836 -gdb_132534,Cc1cnc(cc1F)N,3.12606,1.33422,0.94121,1.3382,77.18,-0.2127,-0.0077,0.2049,1184.5608,0.125023,-442.109228,-442.101125,-442.100181,-442.141761,30.841,-1656.769969597,-1665.9058731281,-1674.795793131,-1547.457274288 -gdb_132535,Cc1cnc(nc1F)N,3.16428,1.40762,0.98049,1.1716,72.58,-0.225,-0.0229,0.2021,1133.0648,0.113582,-458.175693,-458.167717,-458.166773,-458.208208,29.77,-1549.873183938,-1558.199600859,-1566.496524857,-1446.9265674341 -gdb_132536,Cc1cc(c(nc1)F)C,3.07651,1.31925,0.93397,3.2297,79.04,-0.2413,-0.0232,0.2181,1221.0244,0.135548,-426.056166,-426.047628,-426.046684,-426.089926,30.996,-1772.077258383,-1781.829375752,-1791.3122917601,-1657.15714265 -gdb_132537,Cc1cnc(c(n1)C)F,3.07248,1.38548,0.96628,1.6048,75.71,-0.2523,-0.0476,0.2048,1172.5921,0.123451,-442.104238,-442.095872,-442.094928,-442.137682,30.195,-1653.638699687,-1662.609568351,-1671.499488354,-1544.897665077 -gdb_132538,Cc1cc(c(nc1)F)N,3.16483,1.32868,0.94204,3.6048,76.79,-0.212,-0.0157,0.1963,1186.5245,0.124887,-442.105706,-442.097536,-442.096591,-442.138563,30.873,-1654.559882899,-1663.6537433271,-1672.543035821,-1545.450500506 -gdb_132539,Cc1cnc(c(n1)N)F,3.17629,1.39609,0.97621,2.1199,73.52,-0.2211,-0.0352,0.186,1137.1772,0.11301,-458.161527,-458.153555,-458.15261,-458.194042,30.046,-1540.983891444,-1549.312818401,-1557.60911489,-1438.03727494 -gdb_132540,Cc1cc(c(nc1)O)F,3.07992,1.35008,0.94412,2.0014,72.56,-0.2281,-0.0234,0.2047,1168.5094,0.112799,-461.983114,-461.975326,-461.974382,-462.015611,29.244,-1589.9032380661,-1598.348254188,-1606.645178186,-1487.305516566 -gdb_132541,Cc1cc(c(nc1)F)O,3.20089,1.33099,0.9456,1.9978,71.71,-0.2321,-0.0242,0.2079,1164.6875,0.112696,-461.983161,-461.97533,-461.974386,-462.015771,29.372,-1589.932730989,-1598.350764224,-1606.6476882221,-1487.405918006 -gdb_132542,Cc1cc(c(nc1)F)F,3.10444,1.32755,0.93529,3.4838,67.78,-0.2503,-0.0344,0.216,1150.7676,0.100092,-486.000483,-485.99291,-485.991966,-486.03302,27.861,-1504.242611985,-1511.9339897981,-1519.6379177911,-1408.4426954821 -gdb_132543,Cc1cnc(c(n1)F)O,3.11768,1.4182,0.98069,2.3651,69.07,-0.24,-0.0462,0.1938,1119.7586,0.100909,-478.037677,-478.030078,-478.029133,-478.069983,28.278,-1475.537840289,-1483.212275359,-1490.9155758431,-1379.197638537 -gdb_132544,Cc1cnc(c(n1)O)F,3.16535,1.4047,0.97882,2.9459,68.73,-0.2417,-0.0461,0.1956,1117.6217,0.100926,-478.037897,-478.030304,-478.02936,-478.070212,28.255,-1475.675892269,-1483.3540923931,-1491.0580203861,-1379.3413380981 -gdb_132545,Cc1cnc(c(n1)F)F,3.13722,1.39389,0.97089,2.5646,64.26,-0.2627,-0.0587,0.2041,1102.3426,0.088236,-502.054166,-502.046792,-502.045848,-502.08646,26.877,-1389.3250062881,-1396.2520781391,-1403.363010127,-1299.749979065 -gdb_132546,Cc1cc(ncc1C)F,3.0512,1.30653,0.92525,3.7522,78.11,-0.2452,-0.0229,0.2223,1214.3007,0.135945,-426.055264,-426.047099,-426.046155,-426.087889,30.778,-1771.511245265,-1781.497423491,-1790.980339499,-1655.878906817 -gdb_132547,Cc1cnc(cc1N)F,3.14218,1.3182,0.93459,4.8876,75.41,-0.2289,-0.0058,0.2231,1178.5318,0.125329,-442.110132,-442.102237,-442.101292,-442.142217,30.672,-1657.337237733,-1666.6036631361,-1675.49295563,-1547.743418392 -gdb_132548,Cc1cnc(cc1F)O,3.14897,1.338,0.94449,0.9615,71.87,-0.2345,-0.0178,0.2167,1158.5409,0.113029,-461.991248,-461.983549,-461.982605,-462.023521,29.095,-1595.007396272,-1603.508260695,-1611.805184693,-1492.269112756 -gdb_132549,Cc1cnc(cc1O)F,3.17134,1.32011,0.93758,4.2296,70.82,-0.2485,-0.0152,0.2332,1157.5546,0.112792,-461.986445,-461.978742,-461.977798,-462.018549,29.315,-1591.993470545,-1600.4918249321,-1608.7887489301,-1489.149138008 -gdb_132550,Cc1cnc(cc1F)F,3.15033,1.30745,0.92928,2.3873,67.18,-0.258,-0.0282,0.2299,1140.8694,0.100251,-486.008701,-486.001221,-486.000277,-486.040948,27.761,-1509.399480947,-1517.1492170971,-1524.85314509,-1413.4175868341 -gdb_132551,Cc1cnc(nc1C)F,3.0783,1.37318,0.96085,4.2032,73.67,-0.2591,-0.0419,0.2172,1165.7698,0.124136,-442.111836,-442.103746,-442.102802,-442.144601,29.761,-1658.406513069,-1667.5505742171,-1676.44049422,-1549.2393998481 -gdb_132552,Cc1cnc(nc1N)F,3.17868,1.38749,0.97208,5.1491,71.1,-0.2368,-0.0215,0.2153,1129.4917,0.113796,-458.174521,-458.166728,-458.165783,-458.206638,29.569,-1549.1377433901,-1557.578994458,-1565.875290947,-1445.941378304 -gdb_132553,Cc1cnc(nc1F)O,3.17239,1.4116,0.98284,1.8424,67.15,-0.2519,-0.0366,0.2153,1109.5121,0.101635,-478.051809,-478.044284,-478.04334,-478.084107,27.805,-1484.405797477,-1492.126668213,-1499.8305962061,-1388.060575653 -gdb_132554,Cc1cnc(nc1O)F,3.2202,1.38931,0.97641,3.0389,66.68,-0.257,-0.0341,0.2228,1108.1172,0.101732,-478.054481,-478.047025,-478.046081,-478.086622,27.701,-1486.082501525,-1493.8466703821,-1501.5505983751,-1389.638760788 -gdb_132555,Cc1cnc(nc1F)F,3.20304,1.37571,0.96813,3.5414,62.62,-0.2755,-0.0483,0.2272,1092.53,0.088866,-502.069663,-502.062371,-502.061427,-502.101878,26.462,-1399.049513261,-1406.02804085,-1413.1389728381,-1309.424912827 -gdb_132556,Cc1c(ccc(n1)N)F,3.04421,1.36938,0.95082,2.1144,77.12,-0.2057,-0.0164,0.1893,1168.6116,0.124577,-442.106923,-442.09871,-442.097765,-442.139969,31.04,-1655.323561352,-1664.390438893,-1673.279731387,-1546.33277816 -gdb_132557,Cc1c(ncc(n1)N)F,3.09701,1.4083,0.97463,2.8626,73.48,-0.2176,-0.0405,0.1772,1132.2744,0.112818,-458.159197,-458.151154,-458.15021,-458.192033,30.027,-1539.521795474,-1547.806169292,-1556.10309329,-1436.776609359 -gdb_132558,Cc1c(cnc(n1)N)F,3.10773,1.4027,0.97274,1.22,72.44,-0.2201,-0.0326,0.1875,1131.5458,0.113057,-458.163763,-458.1557,-458.154756,-458.196631,30.036,-1542.387001568,-1550.6588252061,-1558.955749204,-1439.6618957411 -gdb_132559,Cc1c(ccc(n1)F)N,3.05648,1.35333,0.94442,4.0774,76.33,-0.2085,-0.0194,0.1891,1168.405,0.124813,-442.105813,-442.097826,-442.096881,-442.13807,30.813,-1654.627026362,-1663.8357209371,-1672.725013431,-1545.1411385691 -gdb_132560,Cc1c(ccc(n1)O)F,3.05496,1.37496,0.95377,0.0031,72.15,-0.2249,-0.0256,0.1993,1142.7841,0.112502,-461.989316,-461.981452,-461.980508,-462.022391,29.367,-1593.795048884,-1602.192374322,-1610.48929832,-1491.560027586 -gdb_132561,Cc1c(ccc(n1)F)O,3.06192,1.35927,0.94695,2.5412,71.59,-0.2262,-0.0266,0.1996,1145.5279,0.112188,-461.983773,-461.975922,-461.974978,-462.016084,29.716,-1590.316766497,-1598.7222495521,-1607.0191735501,-1487.602328323 -gdb_132562,Cc1c(ccc(n1)F)F,3.07746,1.33833,0.93811,1.8977,67.79,-0.2469,-0.0355,0.2114,1126.4101,0.099772,-486.007679,-486.000069,-485.999124,-486.040596,27.975,-1508.758166749,-1516.4263267291,-1524.129627213,-1413.196703666 -gdb_132563,Cc1c(ncc(n1)F)N,3.07753,1.39588,0.9669,3.187,73.06,-0.2192,-0.0414,0.1779,1131.8324,0.11309,-458.158195,-458.150399,-458.149455,-458.190354,29.783,-1538.893031456,-1547.332399997,-1555.629323995,-1435.723021748 -gdb_132564,Cc1c(ncc(n1)O)F,3.107,1.41378,0.9775,2.231,68.57,-0.2382,-0.0507,0.1875,1107.1278,0.100736,-478.039875,-478.032207,-478.031263,-478.072546,28.334,-1476.917105071,-1484.54824202,-1492.2521700131,-1380.805944104 -gdb_132565,Cc1c(ncc(n1)F)O,3.10396,1.40177,0.97143,1.9467,68.53,-0.2381,-0.0502,0.1879,1108.2747,0.100824,-478.039697,-478.032132,-478.031187,-478.071956,28.275,-1476.805408469,-1484.501178845,-1492.204479329,-1380.435713794 -gdb_132566,Cc1c(ncc(n1)F)F,3.12856,1.37685,0.96175,0.7545,64.14,-0.2611,-0.0612,0.1998,1090.3762,0.088095,-502.057447,-502.050039,-502.049095,-502.090026,26.882,-1391.383863317,-1398.2895998621,-1405.4005318501,-1301.9876761591 -gdb_132567,Cc1c(cnc(n1)F)N,3.12217,1.38775,0.96748,5.0728,71.56,-0.2249,-0.0394,0.1855,1131.8536,0.113244,-458.160173,-458.152324,-458.15138,-458.192435,29.656,-1540.134244258,-1548.5403548221,-1556.8372788201,-1437.028867977 -gdb_132568,Cc1c(cnc(n1)O)F,3.13627,1.40269,0.97503,1.2577,67.44,-0.2463,-0.045,0.2013,1108.5728,0.101008,-478.041197,-478.033504,-478.03256,-478.074207,28.16,-1477.746671969,-1485.362121193,-1493.066049186,-1381.848236553 -gdb_132569,Cc1c(cnc(n1)F)O,3.12573,1.39405,0.96993,4.3083,66.9,-0.2448,-0.0473,0.1975,1109.5653,0.10057,-478.036417,-478.028674,-478.02773,-478.068785,28.605,-1474.747178949,-1482.3312527231,-1490.0351807161,-1378.445882755 -gdb_132570,Cc1c(cnc(n1)F)F,3.13931,1.37277,0.96077,2.702,63.08,-0.27,-0.0563,0.2137,1090.5801,0.088233,-502.059487,-502.052017,-502.051073,-502.09252,26.796,-1392.663981677,-1399.530812664,-1406.641744652,-1303.552683605 -gdb_132571,Cc1cc(c(cn1)N)F,3.14041,1.32504,0.93812,1.7754,77.25,-0.2113,-0.0107,0.2005,1192.7572,0.124544,-442.099524,-442.091206,-442.090262,-442.133083,31.02,-1650.680622261,-1659.6816113571,-1668.57153136,-1542.011751186 -gdb_132572,Cc1ncc(c(n1)F)N,3.18268,1.39288,0.97556,2.7355,73.07,-0.2239,-0.0286,0.1953,1142.5631,0.112927,-458.160496,-458.152389,-458.151445,-458.193541,29.971,-1540.3369296651,-1548.5811429071,-1556.878066905,-1437.722892931 -gdb_132573,Cc1c(cc(cn1)N)F,3.09517,1.33744,0.94011,2.9195,77.72,-0.2108,-0.015,0.1958,1187.2351,0.124496,-442.099103,-442.09087,-442.089926,-442.131908,31.104,-1650.416440972,-1659.470768333,-1668.360688336,-1541.274428111 -gdb_132574,Cc1c(nc(cn1)N)F,3.1281,1.41097,0.97886,2.3824,74.24,-0.2192,-0.0348,0.1844,1136.0653,0.112875,-458.161477,-458.153445,-458.152501,-458.194204,30.036,-1540.952515994,-1549.243792411,-1557.540716409,-1438.1389313981 -gdb_132575,Cc1cc(ncc1F)C,3.07812,1.3092,0.92905,2.1534,79.19,-0.2428,-0.0232,0.2196,1223.7663,0.135243,-426.049213,-426.040586,-426.039642,-426.083369,31.166,-1767.714188306,-1777.4104573741,-1786.8933733821,-1653.042566137 -gdb_132576,Cc1c(cnc(n1)C)F,3.07766,1.37589,0.9621,0.9311,74.93,-0.2468,-0.0396,0.2072,1174.2853,0.123193,-442.102486,-442.093913,-442.092969,-442.136978,30.339,-1652.539303919,-1661.38027822,-1670.270198223,-1544.455898741 -gdb_132577,Cc1cc(c(cn1)F)N,3.16772,1.31967,0.93757,3.2414,76.48,-0.2236,-0.0054,0.2182,1188.2458,0.12468,-442.101476,-442.093209,-442.092265,-442.134852,31.052,-1651.905519829,-1660.9385118841,-1669.828431887,-1543.121814607 -gdb_132578,Cc1ncc(c(n1)N)F,3.18258,1.38716,0.97224,2.4469,72.27,-0.2328,-0.0217,0.2111,1138.2276,0.112932,-458.162408,-458.154252,-458.153307,-458.195575,30.173,-1541.5367268731,-1549.750192174,-1558.046488663,-1438.999246237 -gdb_132579,Cc1cc(c(cn1)O)F,3.16581,1.32841,0.94119,1.8938,72.06,-0.2314,-0.0189,0.2125,1169.3795,0.112214,-461.976004,-461.967997,-461.967053,-462.009324,29.659,-1585.441649076,-1593.7492407271,-1602.0461647251,-1483.360367483 -gdb_132580,Cc1cc(c(cn1)F)O,3.20806,1.32097,0.94112,1.3002,71.58,-0.2447,-0.0149,0.2298,1166.62,0.112477,-461.977702,-461.969778,-461.968834,-462.010858,29.446,-1586.5071593581,-1594.8668342561,-1603.1637582541,-1484.322966289 -gdb_132581,Cc1cc(c(cn1)F)F,3.10699,1.31795,0.93072,1.4529,67.83,-0.2555,-0.0279,0.2276,1152.7377,0.099761,-485.99446,-485.986764,-485.985819,-486.027666,28.024,-1500.4631252781,-1508.0773194841,-1515.7806199681,-1405.0830122961 -gdb_132582,Cc1ncc(c(n1)F)O,3.20002,1.39718,0.97842,1.0483,67.76,-0.2467,-0.0377,0.2091,1119.7727,0.100621,-478.0364,-478.028595,-478.027651,-478.069322,28.563,-1474.7365112961,-1482.281679512,-1489.985607505,-1378.782855088 -gdb_132583,Cc1ncc(c(n1)O)F,3.16796,1.39613,0.97489,1.2548,67.74,-0.2537,-0.0342,0.2195,1118.7263,0.100942,-478.038656,-478.030941,-478.029997,-478.071604,28.226,-1476.1521716001,-1483.7538156261,-1491.4577436191,-1380.214830626 -gdb_132584,Cc1ncc(c(n1)F)F,3.14513,1.38441,0.96701,0.9973,63.53,-0.2686,-0.0474,0.2213,1103.4366,0.08815,-502.053665,-502.046162,-502.045218,-502.086505,26.937,-1389.0106242791,-1395.8567474691,-1402.967679457,-1299.77821697 -gdb_132585,Cc1c(cc(cn1)F)N,3.1101,1.31934,0.93248,3.3823,76.68,-0.2134,-0.0145,0.1989,1180.5026,0.124811,-442.098139,-442.090186,-442.089242,-442.13029,30.894,-1649.811522296,-1659.0415521771,-1667.93147218,-1540.259118549 -gdb_132586,Cc1c(cc(cn1)O)F,3.10595,1.3383,0.94073,2.4776,72.58,-0.2286,-0.0228,0.2058,1162.8012,0.112076,-461.975541,-461.967573,-461.966629,-462.008235,29.793,-1585.1511124091,-1593.483176911,-1601.7801009091,-1482.677010182 -gdb_132587,Cc1c(cc(cn1)F)O,3.1383,1.32167,0.93546,2.1827,71.87,-0.2319,-0.0228,0.2092,1159.2929,0.112224,-461.975717,-461.967915,-461.966971,-462.007915,29.687,-1585.261553993,-1593.6977849891,-1601.9947089871,-1482.4762073021 -gdb_132588,Cc1c(cc(cn1)F)F,3.11547,1.3092,0.9271,0.8042,68.02,-0.2495,-0.0334,0.2161,1142.7439,0.099768,-485.998463,-485.990902,-485.989958,-486.030893,28.032,-1502.9750438051,-1510.6739517261,-1518.3778797191,-1407.107983839 -gdb_132589,Cc1c(nc(cn1)F)C,3.0467,1.37476,0.95852,2.0737,75.14,-0.2524,-0.0464,0.206,1167.3612,0.123594,-442.101986,-442.093853,-442.092909,-442.134778,30.071,-1652.225549419,-1661.3426276801,-1670.232547683,-1543.075378941 -gdb_132590,Cc1c(nc(cn1)F)N,3.14282,1.38832,0.96933,3.1241,73.15,-0.2221,-0.0343,0.1878,1131.7081,0.113152,-458.161024,-458.15324,-458.152296,-458.19312,29.838,-1540.668254417,-1549.115153066,-1557.412077064,-1437.4587116421 -gdb_132591,Cc1c(nc(cn1)O)F,3.13666,1.4156,0.98131,0.4819,68.89,-0.24,-0.0458,0.1942,1111.3108,0.100823,-478.041205,-478.033557,-478.032613,-478.073758,28.281,-1477.751692041,-1485.39537917,-1493.0993071631,-1381.566485012 -gdb_132592,Cc1c(nc(cn1)F)O,3.18321,1.39016,0.9734,1.2495,68.5,-0.2412,-0.0448,0.1964,1110.369,0.100923,-478.041304,-478.03376,-478.032815,-478.073544,28.187,-1477.8138154321,-1485.522763497,-1493.2260639811,-1381.4321980861 -gdb_132593,Cc1c(nc(cn1)F)F,3.16205,1.37807,0.9655,1.5905,64.14,-0.2621,-0.0576,0.2045,1094.4352,0.088201,-502.058182,-502.050817,-502.049872,-502.090556,26.823,-1391.845082432,-1398.777801864,-1405.8881063431,-1302.320255929 -gdb_132594,c1cc(c(cc1O)N)F,3.14349,1.30904,0.92497,1.1348,73.09,-0.198,0.0058,0.2038,1161.0027,0.113199,-461.977485,-461.969754,-461.96881,-462.009269,30.732,-1586.3709899051,-1594.8517740401,-1603.148698038,-1483.325854488 -gdb_132595,c1cc(c(cc1F)N)O,3.15773,1.29686,0.92008,2.4614,72.98,-0.1933,0.006,0.1993,1159.8006,0.113089,-461.977432,-461.969651,-461.968707,-462.009276,30.81,-1586.3377319281,-1594.7871406131,-1603.084064611,-1483.330247051 -gdb_132596,c1cc(c(cc1F)N)F,3.14928,1.28031,0.91099,1.7412,69.01,-0.2097,-0.0033,0.2064,1140.9583,0.100879,-486.001746,-485.994401,-485.993456,-486.033354,28.972,-1505.0351558521,-1512.8696057171,-1520.572906201,-1408.652283488 -gdb_132597,c1c(cnc(c1N)N)F,3.18048,1.33158,0.94147,3.0266,73.71,-0.1988,-0.0108,0.188,1144.0667,0.114806,-458.153974,-458.146425,-458.145481,-458.185673,29.887,-1536.244315967,-1544.8386792311,-1553.1356032291,-1432.785652119 -gdb_132598,c1c(cnc(c1N)F)O,3.2091,1.34534,0.94873,4.6527,69.34,-0.2079,-0.0168,0.1911,1123.3183,0.101674,-478.03129,-478.02371,-478.022766,-478.063026,29.568,-1471.529940306,-1479.216298047,-1486.92022604,-1374.832058424 -gdb_132599,c1c(cnc(c1N)O)F,3.19135,1.34058,0.94477,2.3333,69.47,-0.2037,-0.0154,0.1884,1120.5167,0.102116,-478.036786,-478.02939,-478.028446,-478.068364,29.18,-1474.97872977,-1482.780549167,-1490.48447716,-1378.181701466 -gdb_132600,c1c(cnc(c1N)F)F,3.21532,1.31729,0.93515,3.3079,65.25,-0.221,-0.0258,0.1953,1103.0192,0.089439,-502.05531,-502.048161,-502.047216,-502.086821,27.761,-1390.042876584,-1397.11113796,-1404.221442439,-1299.976509814 -gdb_132601,c1c(c(cnc1O)F)N,3.2252,1.34439,0.94943,2.2747,68.82,-0.2203,-0.0089,0.2114,1120.7113,0.102282,-478.04055,-478.033153,-478.032209,-478.072131,29.132,-1477.340673646,-1485.141865534,-1492.8457935271,-1380.545527869 -gdb_132602,c1c(c(cnc1F)O)N,3.24207,1.33073,0.94403,4.1819,68.32,-0.2154,-0.0088,0.2066,1120.7905,0.101801,-478.036358,-478.028783,-478.027839,-478.068088,29.558,-1474.710155918,-1482.399651204,-1490.103579197,-1378.008508982 -gdb_132603,c1c(c(cnc1F)F)N,3.22754,1.31403,0.93434,4.1434,64.45,-0.2352,-0.0184,0.2168,1102.5939,0.089548,-502.058933,-502.051768,-502.050824,-502.090452,27.777,-1392.316341691,-1399.374562923,-1406.485494911,-1302.254994993 -gdb_132604,c1cc(c(cc1N)F)N,3.10487,1.31155,0.92401,2.4588,78.37,-0.1774,0.0082,0.1856,1191.5169,0.125564,-442.096962,-442.088858,-442.087914,-442.129094,31.916,-1649.072944203,-1658.2082202251,-1667.098140228,-1539.508617785 -gdb_132605,c1cc(nc(c1N)F)N,3.1412,1.38561,0.96347,3.1843,74.75,-0.1863,-0.0091,0.1771,1138.6526,0.114277,-458.161687,-458.153867,-458.152923,-458.193613,30.616,-1541.084292884,-1549.508601209,-1557.805525207,-1437.768073579 -gdb_132606,c1cc(c(cc1N)N)F,3.12953,1.30586,0.92308,2.829,77.86,-0.186,0.0117,0.1977,1186.5164,0.125609,-442.098577,-442.090547,-442.089603,-442.130573,31.988,-1650.086371238,-1659.2680829261,-1668.158002929,-1540.4367035961 -gdb_132607,c1cc(nc(c1F)N)N,3.14307,1.37964,0.96021,2.0373,74.53,-0.1897,-0.0026,0.1871,1133.65,0.114296,-458.16332,-458.155579,-458.154635,-458.195097,30.782,-1542.109015081,-1550.582896617,-1558.879820615,-1438.699296935 -gdb_132608,c1cc(c(cc1N)F)O,3.12906,1.31572,0.92715,2.1596,73.22,-0.1899,0.002,0.1919,1167.3846,0.113229,-461.975484,-461.967707,-461.966763,-462.007353,30.658,-1585.1153443961,-1593.567263117,-1601.8641871151,-1482.123547244 -gdb_132609,c1cc(c(cc1N)O)F,3.1724,1.308,0.92698,1.8632,72.95,-0.1967,0.0052,0.2019,1164.1125,0.1134,-461.97703,-461.969338,-461.968394,-462.008805,30.53,-1586.08547331,-1594.590730296,-1602.8876542941,-1483.034690312 -gdb_132610,c1cc(c(cc1N)F)F,3.07738,1.30491,0.91715,3.5182,69.17,-0.2057,-0.0052,0.2005,1150.1003,0.100746,-485.995405,-485.987959,-485.987015,-486.027144,29.055,-1501.0561212831,-1508.8271927391,-1516.5311207321,-1404.7554525981 -gdb_132611,c1cc(nc(c1O)F)N,3.15956,1.3909,0.96656,2.0874,69.54,-0.1995,-0.0155,0.184,1114.9331,0.101953,-478.039928,-478.032439,-478.031495,-478.071583,29.358,-1476.950363048,-1484.693824108,-1492.3977521011,-1380.201652937 -gdb_132612,c1cc(nc(c1F)O)N,3.13413,1.38798,0.96271,3.1824,69.77,-0.2024,-0.0119,0.1905,1113.8893,0.102135,-478.041144,-478.033738,-478.032794,-478.072764,29.134,-1477.713413992,-1485.5089582991,-1493.2128862921,-1380.942741066 -gdb_132613,c1cc(nc(c1F)F)N,3.11126,1.37788,0.95563,3.8019,65.5,-0.2153,-0.0231,0.1922,1097.9791,0.089441,-502.059056,-502.05188,-502.050935,-502.090616,27.764,-1392.393525298,-1399.4448439311,-1406.5551484101,-1302.3579064691 -gdb_132614,c1cc(c(cc1F)N)N,3.15131,1.29031,0.9183,2.5983,77.09,-0.1896,0.0099,0.1995,1182.5939,0.126155,-442.099165,-442.091361,-442.090417,-442.131058,31.14,-1650.4553465301,-1659.7788752521,-1668.668795255,-1540.741045461 -gdb_132615,c1cc(c(cc1O)F)N,3.11677,1.31288,0.92475,1.1594,73.25,-0.1894,0.0021,0.1914,1166.2382,0.113117,-461.975283,-461.967455,-461.966511,-462.007207,30.737,-1584.9892150871,-1593.409130849,-1601.7060548471,-1482.03193093 -gdb_132616,c1cc(c(cc1F)O)N,3.16442,1.29395,0.91931,2.0483,72.89,-0.1906,0.005,0.1956,1162.2357,0.113184,-461.976456,-461.968695,-461.967751,-462.008295,30.689,-1585.725283144,-1594.1872420091,-1602.4841660071,-1482.714660722 -gdb_132617,c1cc(c(cc1F)F)N,3.12608,1.28536,0.91171,2.3547,68.94,-0.2047,-0.0063,0.1984,1145.5116,0.100847,-485.999996,-485.99262,-485.991676,-486.031657,28.941,-1503.9370151021,-1511.7520121881,-1519.455940181,-1407.587400715 -gdb_132618,c1cc(nc(c1N)N)F,3.18332,1.36029,0.95599,3.7148,73.46,-0.1972,-0.0083,0.1889,1132.1348,0.114861,-458.163612,-458.156061,-458.155117,-458.195337,29.838,-1542.292247709,-1550.8853559551,-1559.182279953,-1438.849899095 -gdb_132619,c1cc(nc(c1N)F)O,3.15054,1.39121,0.96613,2.2674,69.46,-0.2003,-0.0178,0.1825,1112.849,0.102169,-478.043626,-478.036181,-478.035237,-478.075307,29.046,-1479.2708913301,-1487.041962786,-1494.7458907791,-1382.538496453 -gdb_132620,c1cc(nc(c1N)O)F,3.20083,1.36649,0.9586,2.7788,69.16,-0.2009,-0.0147,0.1862,1111.1177,0.102236,-478.044963,-478.037577,-478.036633,-478.07657,29.004,-1480.109870863,-1487.91796535,-1495.6218933431,-1383.33104032 -gdb_132621,c1cc(nc(c1N)F)F,3.17884,1.35441,0.95065,4.2059,64.97,-0.2166,-0.0269,0.1897,1095.5481,0.089542,-502.062744,-502.055599,-502.054655,-502.094286,27.599,-1394.70777849,-1401.778549902,-1408.8894818901,-1304.660864499 -gdb_132622,c1c(cnc(c1F)N)N,3.12691,1.35382,0.94664,2.5236,74.9,-0.187,-0.0115,0.1754,1152.9857,0.114074,-458.151732,-458.143857,-458.142913,-458.183714,30.758,-1534.837440789,-1543.2272361191,-1551.524160117,-1431.556361988 -gdb_132623,c1c(nc(c(n1)N)F)N,3.15723,1.42932,0.98571,2.2149,71.76,-0.1948,-0.0313,0.1636,1102.3789,0.102433,-474.213431,-474.205803,-474.204859,-474.24522,29.696,-1424.949947236,-1432.605557036,-1440.309485029,-1327.925133165 -gdb_132624,c1c(c(cnc1N)N)F,3.1741,1.34425,0.94623,2.1232,74.38,-0.1892,-0.0079,0.1813,1152.0943,0.114194,-458.153981,-458.146118,-458.145174,-458.185961,30.668,-1536.24870853,-1544.646033968,-1552.942957966,-1432.966374711 -gdb_132625,c1c(c(nc(n1)N)F)N,3.20913,1.41937,0.98578,1.2091,70.08,-0.1992,-0.0235,0.1757,1100.978,0.102746,-474.219879,-474.21219,-474.211246,-474.25179,29.573,-1428.996125268,-1436.613457019,-1444.317385012,-1332.047867295 -gdb_132626,c1c(cnc(c1N)F)N,3.19503,1.34399,0.94778,3.9215,74.02,-0.197,-0.01,0.187,1147.9519,0.114186,-458.15443,-458.14661,-458.145666,-458.186317,30.743,-1536.530460071,-1544.954768396,-1553.251692394,-1433.189767915 -gdb_132627,c1c(nc(c(n1)F)N)N,3.20243,1.41916,0.98468,3.178,71.12,-0.2003,-0.0258,0.1745,1097.0554,0.102441,-474.216347,-474.208734,-474.20779,-474.24807,29.869,-1426.77976348,-1434.444785915,-1442.148713908,-1329.713533815 -gdb_132628,c1c(cnc(c1F)O)N,3.10734,1.36549,0.94958,3.0934,69.83,-0.2017,-0.0195,0.1823,1130.5898,0.101891,-478.030678,-478.023145,-478.022201,-478.062456,29.255,-1471.1459047981,-1478.861755462,-1486.565683455,-1374.474378294 -gdb_132629,c1c(cnc(c1O)F)N,3.23297,1.34678,0.95159,2.9544,69.06,-0.2089,-0.0178,0.1911,1125.8639,0.101969,-478.032219,-478.024732,-478.023787,-478.063895,29.284,-1472.112896167,-1479.857612245,-1487.560912729,-1375.377363745 -gdb_132630,c1c(cnc(c1F)F)N,3.12963,1.3436,0.94085,4.5336,65.28,-0.219,-0.0286,0.1904,1112.276,0.089297,-502.049389,-502.04214,-502.041196,-502.081041,27.816,-1386.327395795,-1393.3329062711,-1400.4438382591,-1296.349507794 -gdb_132631,c1c(nc(c(n1)O)F)N,3.14051,1.44157,0.98884,3.131,66.68,-0.2097,-0.0394,0.1704,1080.295,0.090155,-494.091207,-494.083898,-494.082954,-494.122822,28.245,-1360.524225715,-1367.491458142,-1374.60239013,-1270.127789211 -gdb_132632,c1c(nc(c(n1)F)O)N,3.18826,1.42838,0.98716,4.2493,66.37,-0.214,-0.0366,0.1775,1077.7242,0.090283,-494.092499,-494.08524,-494.084296,-494.124066,28.149,-1361.334967343,-1368.33357522,-1375.444507208,-1270.908410407 -gdb_132633,c1c(nc(c(n1)F)F)N,3.15775,1.41807,0.97923,3.9303,62.04,-0.2277,-0.049,0.1787,1062.1415,0.077589,-518.10954,-518.102507,-518.101562,-518.141055,26.784,-1275.4685183101,-1281.720390477,-1288.237698951,-1191.7820355431 -gdb_132634,c1c(c(cnc1F)N)N,3.22797,1.32403,0.94197,4.6066,72.39,-0.2105,-0.0059,0.2046,1143.909,0.114908,-458.158242,-458.150665,-458.14972,-458.190003,29.827,-1538.922524379,-1547.499317391,-1555.79561388,-1435.502766089 -gdb_132635,c1c(c(cnc1O)N)F,3.19787,1.34904,0.94977,1.9804,69.17,-0.2035,-0.0164,0.1871,1125.56,0.102105,-478.036714,-478.029238,-478.028294,-478.068434,29.091,-1474.9335491221,-1482.685167799,-1490.389095792,-1378.225627096 -gdb_132636,c1c(c(cnc1F)N)O,3.23975,1.32831,0.94297,4.0262,68.45,-0.2071,-0.0124,0.1947,1123.6996,0.101943,-478.034044,-478.026532,-478.025588,-478.065753,29.29,-1473.258100092,-1480.987128445,-1488.691056438,-1376.543275467 -gdb_132637,c1c(c(cnc1F)N)F,3.19831,1.31875,0.9346,3.3577,64.67,-0.22,-0.0256,0.1944,1107.3438,0.089426,-502.055383,-502.048182,-502.047238,-502.086984,27.701,-1390.088684741,-1397.124315649,-1404.235247637,-1300.078793781 -gdb_132638,c1c(c(nc(n1)F)N)N,3.25546,1.39546,0.97993,5.1604,68.31,-0.2185,-0.0222,0.1964,1095.2415,0.103434,-474.221315,-474.213915,-474.21297,-474.253007,28.655,-1429.897228192,-1437.695910044,-1445.399210528,-1332.811545748 -gdb_132639,c1c(c(nc(n1)O)F)N,3.21663,1.42486,0.9885,2.8446,64.8,-0.2171,-0.0351,0.1821,1076.7193,0.090678,-494.096989,-494.089706,-494.088762,-494.128645,27.836,-1364.152482753,-1371.136030414,-1378.246962402,-1273.781774118 -gdb_132640,c1c(c(nc(n1)F)O)N,3.27058,1.40286,0.98271,3.9897,64.4,-0.2192,-0.0309,0.1882,1074.3078,0.090835,-494.100913,-494.093709,-494.092765,-494.132471,27.708,-1366.614828069,-1373.647948941,-1380.758880929,-1276.182623552 -gdb_132641,c1c(c(nc(n1)F)F)N,3.24744,1.38946,0.97399,4.4941,60.43,-0.2339,-0.0453,0.1886,1059.0574,0.078,-518.116253,-518.109254,-518.10831,-518.14777,26.436,-1279.680986227,-1285.9541937,-1292.472129683,-1195.995758478 -gdb_132642,c1cc(nc(c1F)N)O,3.15466,1.38514,0.96314,1.5004,69.6,-0.2033,-0.0116,0.1917,1107.9444,0.102218,-478.045543,-478.03817,-478.037226,-478.0771,29.142,-1480.473826083,-1488.290078187,-1495.99400618,-1383.66362009 -gdb_132643,c1cc(nc(c1O)N)F,3.19402,1.36673,0.95773,3.7437,69.43,-0.2002,-0.0105,0.1897,1109.5683,0.101674,-478.04122,-478.033653,-478.032708,-478.072944,29.612,-1477.761104676,-1485.455620034,-1493.158920518,-1381.055692686 -gdb_132644,c1cc(nc(c1F)N)F,3.17887,1.34847,0.94735,2.0717,65.36,-0.2173,-0.0207,0.1966,1091.2691,0.08945,-502.064725,-502.057583,-502.056639,-502.096222,27.798,-1395.950873819,-1403.0235277581,-1410.134459746,-1305.875721923 -gdb_132645,c1c(nc(c(n1)F)N)O,3.21366,1.42432,0.98742,3.2898,66.25,-0.2147,-0.0355,0.1792,1072.1119,0.090293,-494.097023,-494.089771,-494.088827,-494.128532,28.252,-1364.173818059,-1371.176818499,-1378.287750487,-1273.710865601 -gdb_132646,c1c(nc(c(n1)O)N)F,3.21908,1.41258,0.98224,2.6929,66.16,-0.2119,-0.0338,0.178,1072.2695,0.090301,-494.0978,-494.090552,-494.089608,-494.129304,28.257,-1364.661392552,-1371.666903028,-1378.777835016,-1274.195302549 -gdb_132647,c1c(nc(c(n1)F)N)F,3.23709,1.38711,0.97143,2.3484,61.92,-0.2297,-0.0453,0.1844,1055.157,0.077642,-518.115497,-518.108486,-518.107542,-518.146948,26.83,-1279.206589423,-1285.472266788,-1291.990202771,-1195.47994608 -gdb_132648,c1c(c(nc(n1)O)N)F,3.24476,1.41485,0.98552,1.9949,64.62,-0.2275,-0.0232,0.2043,1072.4798,0.090775,-494.102211,-494.094916,-494.093972,-494.133814,28.037,-1367.429334751,-1374.405352304,-1381.516284292,-1277.025368139 -gdb_132649,c1c(c(nc(n1)F)N)O,3.27224,1.4026,0.98204,4.8572,64.3,-0.2229,-0.0233,0.1996,1072.1785,0.090169,-494.099001,-494.091502,-494.090558,-494.130767,28.539,-1365.415030861,-1372.263036578,-1379.373968566,-1275.113348216 -gdb_132650,c1c(c(nc(n1)F)N)F,3.25022,1.38394,0.97085,4.0039,60.35,-0.243,-0.034,0.209,1054.5966,0.077924,-518.120674,-518.113567,-518.112623,-518.15226,26.757,-1282.455203516,-1288.660640017,-1295.178576,-1198.813273888 -gdb_132651,c1c(c(nc(n1)N)N)F,3.21379,1.41445,0.98306,2.358,69.53,-0.2084,-0.0124,0.196,1095.7407,0.102817,-474.223618,-474.215958,-474.215014,-474.255394,29.838,-1431.342381419,-1438.977910931,-1446.681838924,-1334.309409731 -gdb_132652,c1c(c(cnc1N)O)F,3.19848,1.34848,0.94939,2.2793,69.37,-0.2025,-0.0147,0.1878,1128.4808,0.101793,-478.031174,-478.023621,-478.022677,-478.062897,29.463,-1471.4571492621,-1479.160449746,-1486.864377739,-1374.751109763 -gdb_132653,c1c(c(cnc1N)F)O,3.24703,1.3413,0.94992,1.4914,68.86,-0.212,-0.0095,0.2026,1124.8612,0.102199,-478.034204,-478.026782,-478.025838,-478.065818,29.151,-1473.358501532,-1481.1440056951,-1488.847933688,-1376.584063552 -gdb_132654,c1c(c(cnc1N)F)F,3.13842,1.33868,0.93908,2.6657,65.26,-0.2194,-0.022,0.1974,1111.2876,0.089391,-502.050954,-502.043745,-502.0428,-502.082549,27.798,-1387.30944738,-1394.340058216,-1401.450362695,-1297.295791366 -gdb_132655,c1c(c(nc(n1)N)F)O,3.22557,1.42497,0.98885,0.9112,65.06,-0.2138,-0.0304,0.1834,1077.7676,0.090337,-494.096715,-494.08933,-494.088385,-494.128357,28.391,-1363.9805452871,-1370.90008703,-1378.010391509,-1273.601051526 -gdb_132656,c1c(c(nc(n1)N)O)F,3.19389,1.42451,0.98559,2.5083,65.05,-0.2208,-0.0247,0.1961,1076.4498,0.09077,-494.099873,-494.092628,-494.091684,-494.131438,27.968,-1365.962218709,-1372.969611712,-1380.0805437,-1275.534406755 -gdb_132657,c1c(c(nc(n1)N)F)F,3.16978,1.41318,0.97776,2.2156,60.96,-0.2318,-0.0378,0.194,1060.6704,0.077909,-518.115786,-518.108701,-518.107757,-518.147354,26.764,-1279.387939524,-1285.607181223,-1292.125117206,-1195.734714734 -gdb_132658,c1c(cnc(c1F)N)O,3.1374,1.35512,0.94716,2.1434,69.9,-0.1988,-0.018,0.1808,1128.321,0.101539,-478.028852,-478.021218,-478.020273,-478.06066,29.651,-1470.000073364,-1477.652545619,-1485.355846103,-1373.34737213 -gdb_132659,c1c(cnc(c1O)N)F,3.19414,1.33544,0.94243,2.9342,69.55,-0.2001,-0.0142,0.1858,1123.7971,0.101711,-478.03049,-478.022962,-478.022018,-478.062178,29.522,-1471.027933106,-1478.746921315,-1486.450849308,-1374.299930792 -gdb_132660,c1c(cnc(c1F)N)F,3.14676,1.32644,0.93378,1.6668,65.46,-0.2151,-0.0265,0.1886,1107.5823,0.089354,-502.053196,-502.04603,-502.045086,-502.084729,27.812,-1388.716322558,-1395.773916281,-1402.8848482691,-1298.663760986 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-gdb_132665,c1cc(c(cc1O)F)O,3.14084,1.31701,0.92792,1.6508,68.32,-0.2045,-0.0046,0.1999,1142.3323,0.100783,-481.853416,-481.845914,-481.84497,-481.885092,29.431,-1520.7875142791,-1528.523445231,-1536.227373224,-1424.412172023 -gdb_132666,c1cc(c(cc1O)O)F,3.18477,1.30951,0.92796,0.675,68.15,-0.2116,-0.0018,0.2098,1139.1226,0.101008,-481.855155,-481.84775,-481.846805,-481.886749,29.216,-1521.8787524301,-1529.6755517551,-1537.378852239,-1425.4519544361 -gdb_132667,c1cc(c(cc1O)F)F,3.0901,1.30601,0.91802,2.0461,64.38,-0.2233,-0.0126,0.2108,1125.1865,0.088333,-505.872938,-505.865772,-505.864828,-505.904501,27.749,-1436.4779150751,-1443.536136307,-1450.647068295,-1346.8043689391 -gdb_132668,c1cc(c(cc1F)O)O,3.20895,1.29839,0.92437,3.2661,67.98,-0.2096,-0.0011,0.2085,1137.061,0.100609,-481.856407,-481.84881,-481.847866,-481.888271,29.488,-1522.6643936981,-1530.3407112951,-1538.0446392881,-1426.407023134 -gdb_132669,c1cc(c(cc1F)F)O,3.1494,1.28946,0.91488,0.6859,64.11,-0.2232,-0.0137,0.2094,1121.7106,0.088519,-505.877768,-505.870709,-505.869765,-505.909215,27.572,-1439.5087835451,-1446.6341482401,-1453.7450802281,-1349.7624463651 -gdb_132670,c1cc(c(cc1F)O)F,3.19161,1.28215,0.91469,1.3146,64.09,-0.2288,-0.0114,0.2175,1118.9355,0.088642,-505.878995,-505.871983,-505.871039,-505.910404,27.458,-1440.2787370881,-1447.433594706,-1454.544526694,-1350.5085545661 -gdb_132671,c1cc(c(cc1F)F)F,3.09989,1.27809,0.90497,1.1978,60.28,-0.2445,-0.0223,0.2222,1104.878,0.075979,-529.89637,-529.889603,-529.888659,-529.927744,25.975,-1354.6218760611,-1361.0419206401,-1367.5598566231,-1271.602435361 -gdb_132672,c1cc(nc(c1O)F)O,3.16814,1.39636,0.96919,0.3673,64.49,-0.2165,-0.0249,0.1917,1089.4792,0.089852,-497.921324,-497.914211,-497.913267,-497.952753,27.72,-1414.7962241071,-1421.887075807,-1428.9980077951,-1324.643261095 -gdb_132673,c1cc(nc(c1F)O)O,3.14671,1.39304,0.96558,1.4485,64.86,-0.2187,-0.0213,0.1974,1088.4578,0.090037,-497.922292,-497.915251,-497.914307,-497.953698,27.496,-1415.4036528191,-1422.5396851671,-1429.6506171551,-1325.2362571 -gdb_132674,c1cc(nc(c1F)F)O,3.12174,1.38283,0.95832,1.7878,60.58,-0.2355,-0.0335,0.2021,1072.7202,0.077398,-521.939938,-521.933149,-521.932205,-521.971273,26.037,-1329.9168467311,-1336.322458603,-1342.840394586,-1246.4776025101 -gdb_132675,c1cc(nc(c1O)O)F,3.22409,1.37103,0.96196,1.2663,64.24,-0.2184,-0.0221,0.1963,1087.4341,0.089805,-497.92339,-497.916269,-497.915324,-497.954824,27.755,-1416.0926577011,-1423.1784893291,-1430.2887938081,-1325.942832234 -gdb_132676,c1cc(nc(c1O)F)F,3.19467,1.35952,0.95367,2.3566,60.1,-0.2366,-0.0351,0.2015,1072.3373,0.077257,-521.939914,-521.933096,-521.932152,-521.971237,26.183,-1329.9017865151,-1336.289200626,-1342.807136609,-1246.4550121861 -gdb_132677,c1cc(nc(c1F)O)F,3.17131,1.35631,0.95001,0.9404,60.61,-0.237,-0.0316,0.2055,1071.5932,0.077395,-521.941197,-521.934431,-521.933487,-521.972517,26.001,-1330.706880562,-1337.126925141,-1343.644861124,-1247.2582237061 -gdb_132678,c1cc(nc(c1F)F)F,3.14944,1.34578,0.94288,2.9602,56.28,-0.2577,-0.0445,0.2132,1055.8218,0.064725,-545.957395,-545.950868,-545.949923,-545.988652,24.583,-1244.3114414421,-1249.9929079281,-1255.9172203971,-1167.5959561561 -gdb_132679,c1c(cnc(c1F)O)O,3.11916,1.36669,0.95031,1.9283,65.05,-0.2163,-0.0266,0.1898,1106.0443,0.089385,-497.907516,-497.900228,-497.899284,-497.939134,28.076,-1406.1315798351,-1413.1126174601,-1420.2235494481,-1316.097216024 -gdb_132680,c1c(cnc(c1O)F)O,3.24522,1.34829,0.95254,2.868,64.37,-0.224,-0.0254,0.1986,1101.4061,0.089514,-497.908938,-497.901716,-497.900771,-497.940454,28.002,-1407.023897633,-1414.0463508521,-1421.156655331,-1316.925527904 -gdb_132681,c1c(cnc(c1F)F)O,3.14156,1.3446,0.94159,3.851,60.59,-0.2373,-0.0366,0.2006,1087.9841,0.076844,-521.925487,-521.918501,-521.917557,-521.956983,26.53,-1320.848714172,-1327.130706771,-1333.648642754,-1237.5104989001 -gdb_132682,c1c(cnc(c1O)O)F,3.23355,1.34275,0.94877,1.562,64.4,-0.2214,-0.0242,0.1972,1098.3551,0.089745,-497.91478,-497.907657,-497.906713,-497.946211,27.788,-1410.6898052111,-1417.774381821,-1424.8853138091,-1320.538097217 -gdb_132683,c1c(cnc(c1F)O)F,3.12856,1.33737,0.93688,0.5624,60.77,-0.2358,-0.036,0.1998,1085.6301,0.077214,-521.93105,-521.924231,-521.923287,-521.962411,26.158,-1324.3395467391,-1330.726333341,-1337.244269324,-1240.916617752 -gdb_132684,c1c(cnc(c1F)F)F,3.15117,1.31546,0.92805,1.9207,56.44,-0.2591,-0.0471,0.2121,1067.8615,0.064585,-545.948105,-545.94154,-545.940596,-545.979394,24.701,-1238.4818828321,-1244.1395039761,-1250.0644439541,-1161.786477834 -gdb_132685,c1c(nc(c(n1)O)F)O,3.15004,1.44721,0.99163,1.1039,61.67,-0.2276,-0.0494,0.1782,1055.2327,0.07803,-513.971415,-513.964479,-513.963535,-514.002798,26.62,-1297.624606082,-1303.937346622,-1310.455282605,-1213.820151623 -gdb_132686,c1c(nc(c(n1)F)O)O,3.20018,1.43326,0.98991,3.4263,61.51,-0.2316,-0.0469,0.1847,1052.999,0.078148,-513.972027,-513.965138,-513.964193,-514.003376,26.499,-1298.0086415901,-1304.350875053,-1310.868183527,-1214.1828518251 -gdb_132687,c1c(nc(c(n1)F)F)O,3.16863,1.42276,0.98188,2.155,57.17,-0.2494,-0.0603,0.1891,1037.5454,0.065525,-537.98872,-537.982083,-537.981139,-538.020002,25.027,-1211.923819425,-1217.535632412,-1223.46057239,-1134.828691194 -gdb_132688,c1c(nc(c(n1)O)O)F,3.20209,1.42093,0.98419,0.6025,61.55,-0.2295,-0.0457,0.1839,1053.6271,0.078213,-513.97269,-513.965838,-513.964894,-514.004016,26.404,-1298.424680057,-1304.790131353,-1311.308067336,-1214.584457585 -gdb_132689,c1c(nc(c(n1)O)F)F,3.17618,1.40881,0.97593,2.4942,57.17,-0.2487,-0.0599,0.1888,1037.9836,0.065524,-537.989197,-537.982572,-537.981628,-538.020472,25.012,-1212.223141218,-1217.842484313,-1223.767424291,-1135.1236204241 -gdb_132690,c1c(nc(c(n1)F)O)F,3.22409,1.3958,0.97409,1.4614,57.17,-0.2511,-0.0578,0.1933,1035.9349,0.065593,-537.990144,-537.983541,-537.982596,-538.021404,24.951,-1212.817392241,-1218.450540534,-1224.374853003,-1135.708458812 -gdb_132691,c1c(nc(c(n1)F)F)F,3.19394,1.38505,0.9661,1.1146,52.83,-0.2727,-0.0722,0.2005,1020.5789,0.052933,-562.005307,-561.998945,-561.998001,-562.036507,23.521,-1125.7724813061,-1130.6683065241,-1136.0002504971,-1055.3986019741 -gdb_132692,c1c(c(cnc1O)O)F,3.22171,1.35338,0.95303,0.849,64.38,-0.2203,-0.0239,0.1963,1102.1634,0.089724,-497.913609,-497.906447,-497.905503,-497.945088,27.801,-1409.9549921721,-1417.0150959311,-1424.126027919,-1319.83340461 -gdb_132693,c1c(c(cnc1F)O)O,3.2912,1.33222,0.94834,3.8499,63.5,-0.2326,-0.0188,0.2138,1098.6386,0.089437,-497.913379,-497.906047,-497.905103,-497.945083,28.018,-1409.8106651021,-1416.7640923311,-1423.875024319,-1319.830267065 -gdb_132694,c1c(c(cnc1F)O)F,3.22109,1.32282,0.93772,2.8232,59.97,-0.2408,-0.034,0.2068,1084.2016,0.077063,-521.93154,-521.924647,-521.923703,-521.962933,26.346,-1324.6470261491,-1330.9873770851,-1337.5053130681,-1241.2441774501 -gdb_132695,c1c(c(cnc1O)F)O,3.26832,1.3462,0.95347,0.9771,64.03,-0.2336,-0.0192,0.2144,1098.9407,0.090138,-497.916359,-497.909325,-497.908381,-497.947747,27.44,-1411.680641922,-1418.8210668331,-1425.931998821,-1321.501951041 -gdb_132696,c1c(c(cnc1O)F)F,3.1607,1.34332,0.94268,0.9985,60.4,-0.2416,-0.0322,0.2094,1085.3243,0.077366,-521.932607,-521.925793,-521.924849,-521.96397,26.06,-1325.316578252,-1331.706502399,-1338.224438382,-1241.8949042831 -gdb_132697,c1c(c(cnc1F)F)O,3.26857,1.31564,0.93806,2.7462,59.71,-0.2559,-0.0295,0.2263,1081.1559,0.07741,-521.934169,-521.927379,-521.926435,-521.965487,26.046,-1326.2967473101,-1332.701731673,-1339.219667656,-1242.8468354361 -gdb_132698,c1c(c(cnc1F)F)F,3.16368,1.31216,0.92748,1.0718,56.1,-0.2655,-0.043,0.2225,1067.5189,0.06465,-545.949681,-545.943112,-545.942167,-545.980975,24.661,-1239.4708370161,-1245.1259481241,-1251.0502605931,-1162.778569563 -gdb_132699,c1c(c(nc(n1)O)F)O,3.26046,1.42511,0.99166,1.7438,59.99,-0.2365,-0.0429,0.1936,1054.3708,0.078399,-513.973984,-513.967045,-513.9661,-514.005375,26.455,-1299.236676703,-1305.547534716,-1312.06484319,-1215.437242316 -gdb_132700,c1c(c(nc(n1)F)O)O,3.2926,1.4074,0.98596,3.4248,59.61,-0.2402,-0.0393,0.2009,1051.275,0.078365,-513.977601,-513.970651,-513.969707,-514.008992,26.485,-1301.5063767561,-1307.81033217,-1314.328268153,-1217.7069423691 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-gdb_132705,c1cc(ccc1C=O)F,5.12292,0.97722,0.82068,2.3042,75.11,-0.2575,-0.0628,0.1947,1261.4117,0.101543,-444.73468,-444.727603,-444.726659,-444.76647,26.751,-1582.9554584181,-1590.9587082041,-1598.662636197,-1486.9076758601 -gdb_132706,c1cc(ncc1F)C=O,5.26004,0.99972,0.84006,4.2053,70.89,-0.257,-0.0746,0.1824,1224.9971,0.089516,-460.772581,-460.76557,-460.764625,-460.804477,25.856,-1458.134505683,-1465.2899908101,-1472.400295289,-1368.530613046 -gdb_132707,c1c(ncc(n1)F)C=O,5.50542,1.0193,0.86006,1.9942,66.58,-0.2651,-0.0908,0.1743,1186.7895,0.077783,-476.822687,-476.815807,-476.814863,-476.854559,24.82,-1340.972300293,-1347.3208088461,-1353.838744829,-1257.730721407 -gdb_132708,c1c(cnc(n1)C=O)F,5.46889,1.02232,0.86131,3.6035,65.86,-0.2641,-0.0845,0.1796,1186.0415,0.077684,-476.819461,-476.812538,-476.811594,-476.85137,24.958,-1338.947956259,-1345.2694819251,-1351.787417908,-1255.729595206 -gdb_132709,c1cc(ncc1C=O)F,5.20971,1.00801,0.84459,3.4893,70.24,-0.2646,-0.0742,0.1904,1218.5223,0.089964,-460.786803,-460.779851,-460.778907,-460.818597,25.634,-1467.0589386811,-1474.2514468391,-1481.362378827,-1377.391040126 -gdb_132710,c1c(cnc(n1)F)C=O,5.45983,1.02748,0.86474,1.8546,65.21,-0.2772,-0.0868,0.1904,1180.4292,0.078353,-476.837798,-476.830969,-476.830025,-476.869595,24.536,-1350.4545887921,-1356.835100304,-1363.353036287,-1267.165946731 -gdb_132711,c1c(ncc(n1)F)C=O,5.50542,1.0193,0.86006,1.9942,66.58,-0.2651,-0.0908,0.1743,1186.7883,0.077784,-476.822687,-476.815807,-476.814863,-476.854559,24.82,-1340.972300293,-1347.3208088461,-1353.838744829,-1257.730721407 -gdb_132712,C#Cc1ccc(cc1)F,5.68613,0.96817,0.82731,0.5638,82.36,-0.2307,-0.0287,0.202,1266.783,0.100952,-407.554118,-407.546826,-407.545882,-407.58587,28.363,-1606.3270311231,-1614.1959939831,-1621.899921976,-1510.511426895 -gdb_132713,c1cc(ccc1C#N)F,5.66049,0.97277,0.83011,3.3895,75.38,-0.2638,-0.0515,0.2124,1235.0934,0.090901,-423.659642,-423.652763,-423.651819,-423.691183,26.074,-1523.9401194951,-1531.1790633191,-1538.289995307,-1434.3694848351 -gdb_132714,C#Cc1ccc(cn1)F,5.85506,0.99484,0.85035,1.9079,78.35,-0.2432,-0.0456,0.1977,1225.0001,0.089223,-423.596722,-423.589596,-423.588652,-423.6284,27.23,-1484.457253215,-1491.541202316,-1498.652134304,-1394.972587288 -gdb_132715,c1cc(ncc1F)C#N,5.83358,0.99908,0.853,4.603,71.3,-0.2779,-0.0687,0.2092,1194.5742,0.078995,-439.700463,-439.693718,-439.692774,-439.731942,25.081,-1400.95149304,-1407.385342817,-1413.9032788,-1317.719326789 -gdb_132716,C#Cc1cnc(cn1)F,6.05993,1.01959,0.87275,1.1648,74.4,-0.256,-0.0676,0.1884,1185.006,0.077478,-439.648007,-439.641033,-439.640089,-439.679651,26.143,-1368.034880936,-1374.325031152,-1380.842967135,-1284.90625367 -gdb_132717,c1c(ncc(n1)F)C#N,6.03786,1.02362,0.87524,2.9366,67.39,-0.2927,-0.0907,0.202,1155.4125,0.067165,-455.749659,-455.743049,-455.742105,-455.781111,24.056,-1283.21825446,-1288.847637699,-1294.772577677,-1206.346519433 -gdb_132718,C#Cc1ncc(cn1)F,6.05825,1.0211,0.87382,0.8446,73.87,-0.2592,-0.0569,0.2023,1184.3566,0.077337,-439.641879,-439.634868,-439.633924,-439.67353,26.257,-1364.189505784,-1370.456438167,-1376.97437415,-1281.065271081 -gdb_132719,c1c(cnc(n1)C#N)F,6.0424,1.02493,0.87629,5.0032,66.85,-0.2881,-0.0804,0.2077,1155.1585,0.067029,-455.743598,-455.736961,-455.736017,-455.775035,24.179,-1279.414922411,-1285.027362907,-1290.952302885,-1202.533774749 -gdb_132720,C#Cc1ccc(nc1)F,5.87789,0.99377,0.85005,2.5918,77.74,-0.2444,-0.042,0.2024,1224.9037,0.089518,-423.608376,-423.601268,-423.600324,-423.640054,27.12,-1491.770243101,-1498.8654873641,-1505.976419352,-1402.285577174 -gdb_132721,c1cc(ncc1C#N)F,5.85082,0.99829,0.85279,2.9162,70.88,-0.2795,-0.0651,0.2144,1193.9896,0.07935,-439.712111,-439.705392,-439.704448,-439.743595,24.911,-1408.260717872,-1414.7108828831,-1421.228818866,-1325.0316891661 -gdb_132722,C#Cc1cnc(nc1)F,6.10213,1.01756,0.87213,3.1747,72.92,-0.2602,-0.0603,0.1999,1185.3633,0.077925,-439.66042,-439.653459,-439.652515,-439.692076,25.965,-1375.824150153,-1382.1224579861,-1388.640393969,-1292.703052995 -gdb_132723,c1c(cnc(n1)F)C#N,6.07209,1.02196,0.87474,0.8343,66.21,-0.2944,-0.0818,0.2126,1155.2158,0.067678,-455.762223,-455.755636,-455.754692,-455.793697,23.814,-1291.102277536,-1296.746093482,-1302.67103346,-1214.244347707 -gdb_132724,C#Cc1cnc(cn1)F,6.05993,1.01959,0.87275,1.1648,74.4,-0.256,-0.0676,0.1884,1185.006,0.077478,-439.648007,-439.641033,-439.640089,-439.679651,26.143,-1368.034880936,-1374.325031152,-1380.842967135,-1284.90625367 -gdb_132725,c1c(ncc(n1)F)C#N,6.03786,1.02362,0.87524,2.9366,67.39,-0.2927,-0.0907,0.202,1155.4125,0.067165,-455.749659,-455.743049,-455.742105,-455.781111,24.056,-1283.21825446,-1288.847637699,-1294.772577677,-1206.346519433 -gdb_132726,Cc1cccc(c1C)F,2.24478,1.74097,0.99252,1.3526,82.55,-0.2337,-0.0027,0.231,1162.6274,0.14723,-409.998811,-409.990365,-409.98942,-410.031734,32.071,-1884.690651032,-1895.3896794821,-1905.4649639861,-1762.867936299 -gdb_132727,Cc1c(nccc1F)C,2.31524,1.75579,1.01101,1.0592,78.3,-0.2506,-0.0122,0.2384,1129.2595,0.1356,-426.050296,-426.041966,-426.041022,-426.083266,30.99,-1768.3937805531,-1778.2764197941,-1787.759335802,-1652.97793271 -gdb_132728,Cc1cncc(c1C)F,2.2666,1.76488,1.00457,2.6944,78.16,-0.2475,-0.0242,0.2233,1134.8569,0.13574,-426.046082,-426.037763,-426.036818,-426.078991,30.929,-1765.7494576271,-1775.6389994671,-1785.121287966,-1650.295331735 -gdb_132729,Cc1ccnc(c1C)F,2.31817,1.76513,1.01465,3.4685,77.91,-0.2465,-0.0234,0.2231,1127.8475,0.135806,-426.055613,-426.047297,-426.046353,-426.088634,30.841,-1771.730245906,-1781.6216702731,-1791.1045862811,-1656.3464010221 -gdb_132730,Cc1c(ncnc1F)C,2.38425,1.78488,1.03378,2.794,73.36,-0.2607,-0.0339,0.2268,1095.1642,0.124081,-442.110148,-442.101911,-442.100967,-442.143282,29.854,-1657.347277877,-1666.399095202,-1675.2890152051,-1548.4117154771 -gdb_132731,Cc1cccc(c1N)F,2.29667,1.76008,1.0037,1.6744,79.99,-0.2018,0.0086,0.2104,1130.7937,0.13666,-426.049368,-426.041268,-426.040324,-426.081544,31.822,-1767.811452201,-1777.838418512,-1787.32133452,-1651.897362212 -gdb_132732,Cc1c(c(ccn1)F)N,2.3736,1.77197,1.02205,2.0875,76.09,-0.214,-0.0068,0.2071,1097.9913,0.124982,-442.100083,-442.092115,-442.091171,-442.132244,30.768,-1651.031399792,-1660.252017038,-1669.141937041,-1541.485271135 -gdb_132733,Cc1cncc(c1N)F,2.32582,1.78144,1.01592,3.6417,75.48,-0.2255,-0.0052,0.2203,1102.8441,0.125296,-442.099228,-442.091279,-442.090334,-442.131331,30.696,-1650.494879597,-1659.727419514,-1668.616712008,-1540.912355418 -gdb_132734,Cc1ccnc(c1N)F,2.37422,1.78412,1.02618,3.7314,75.64,-0.2129,-0.0127,0.2002,1096.2378,0.125246,-442.106341,-442.098405,-442.097461,-442.138503,30.598,-1654.958351114,-1664.1990486481,-1673.088968651,-1545.412849966 -gdb_132735,Cc1c(c(ncn1)F)N,2.44743,1.80072,1.04518,3.5247,71.44,-0.2271,-0.0257,0.2014,1064.0438,0.113477,-458.160002,-458.152164,-458.15122,-458.192193,29.644,-1540.0269402191,-1548.4399533821,-1556.73687738,-1436.877010799 -gdb_132736,Cc1c(cccc1F)N,2.26648,1.77292,1.00191,2.4349,79.94,-0.2037,0.0089,0.2126,1127.635,0.136652,-426.050522,-426.0424,-426.041456,-426.082746,31.889,-1768.5355975871,-1778.5487587001,-1788.031674708,-1652.65162803 -gdb_132737,Cc1c(ccnc1F)N,2.33919,1.80168,1.02495,4.6924,75.17,-0.229,-0.0047,0.2244,1092.1665,0.125341,-442.110394,-442.102432,-442.101488,-442.142591,30.692,-1657.501645091,-1666.7260273911,-1675.615947394,-1547.978106758 -gdb_132738,Cc1c(cncc1F)N,2.28706,1.79904,1.01427,3.5837,75.78,-0.216,-0.0147,0.2013,1099.9238,0.125078,-442.097049,-442.089042,-442.088098,-442.129283,30.756,-1649.1275374861,-1658.3236818811,-1667.213601884,-1539.627216986 -gdb_132739,Cc1c(ncnc1F)N,2.40975,1.82451,1.04558,4.0498,70.79,-0.2385,-0.0148,0.2237,1058.8235,0.113872,-458.172008,-458.164154,-458.16321,-458.204229,29.59,-1547.560813273,-1555.963786292,-1564.26071029,-1444.429709123 -gdb_132740,Cc1cccc(c1F)N,2.27005,1.80608,1.0131,1.2936,80.51,-0.2014,0.0081,0.2095,1131.6247,0.136406,-426.050345,-426.041988,-426.041044,-426.083167,32.051,-1768.424528494,-1778.2902249921,-1787.773141,-1652.9158093191 -gdb_132741,Cc1cncc(c1F)N,2.29644,1.82613,1.02463,2.2345,76.34,-0.215,-0.0098,0.2053,1104.3514,0.12496,-442.098508,-442.090311,-442.089366,-442.131176,30.879,-1650.043073117,-1659.119990802,-1668.009283296,-1540.815091523 -gdb_132742,Cc1ccnc(c1F)N,2.35066,1.81737,1.03222,1.3688,76.51,-0.2107,-0.0107,0.2,1098.776,0.124925,-442.10692,-442.098704,-442.09776,-442.139999,30.906,-1655.321678825,-1664.3866738391,-1673.276593842,-1546.3516034301 -gdb_132743,Cc1c(c(ncn1)N)F,2.4187,1.83359,1.05013,2.4857,72.05,-0.2338,-0.0192,0.2146,1067.4262,0.113216,-458.16278,-458.154613,-458.153669,-458.196023,30.06,-1541.770160221,-1549.976722923,-1558.273646921,-1439.2803702691 -gdb_132744,Cc1cccc(c1O)F,2.31413,1.7722,1.00984,0.3678,75.4,-0.2198,0.0021,0.222,1109.7144,0.124175,-445.928044,-445.920089,-445.919145,-445.96037,30.599,-1703.9504887801,-1713.179891152,-1722.069811155,-1594.8680892741 -gdb_132745,Cc1cccc(c1F)O,2.27899,1.81197,1.01573,0.9813,75.51,-0.2209,0.0008,0.2217,1109.9218,0.124129,-445.928374,-445.920323,-445.919378,-445.961031,30.634,-1704.1575667501,-1713.3267282581,-1722.216020752,-1595.282872723 -gdb_132746,Cc1cccc(c1F)F,2.28776,1.76976,1.00401,2.1037,71.64,-0.2414,-0.0077,0.2337,1095.3879,0.111574,-469.947008,-469.939251,-469.938307,-469.979498,29.09,-1619.290739554,-1627.7558359641,-1636.0527599621,-1517.083956161 -gdb_132747,Cc1c(c(ccn1)F)O,2.39179,1.78284,1.02791,1.7415,71.61,-0.2332,-0.0143,0.219,1077.5082,0.112422,-461.97723,-461.969388,-461.968443,-462.009596,29.562,-1586.2109751101,-1594.6221057461,-1602.918402235,-1483.5310499311 -gdb_132748,Cc1c(c(ccn1)O)F,2.35257,1.82484,1.03425,1.4442,71.4,-0.2474,-0.011,0.2364,1077.5671,0.11254,-461.979182,-461.971266,-461.970321,-462.01209,29.435,-1587.435872678,-1595.8005676481,-1604.0968641371,-1485.096057377 -gdb_132749,Cc1c(c(ccn1)F)F,2.36178,1.78055,1.02159,0.6094,67.73,-0.2573,-0.0234,0.2339,1063.3909,0.099875,-485.995924,-485.98828,-485.987336,-486.028582,27.998,-1501.381798454,-1509.0286231281,-1516.7325511211,-1405.65781054 -gdb_132750,Cc1cncc(c1O)F,2.34239,1.79263,1.02187,1.9758,71.04,-0.2492,-0.0141,0.2351,1082.2914,0.112883,-461.976125,-461.968353,-461.967408,-462.008369,29.277,-1585.5175776651,-1593.9726339311,-1602.26893042,-1482.7610963881 -gdb_132751,Cc1cncc(c1F)O,2.30495,1.83145,1.02703,2.5279,71.42,-0.2363,-0.0182,0.2181,1083.1485,0.112621,-461.974925,-461.96702,-461.966075,-462.007441,29.493,-1584.764566865,-1593.1361644341,-1601.432460923,-1482.178768036 -gdb_132752,Cc1cncc(c1F)F,2.31303,1.78896,1.01508,1.6666,67.47,-0.2605,-0.0273,0.2332,1068.5803,0.100162,-485.993212,-485.985616,-485.984671,-486.025611,27.874,-1499.6799940461,-1507.3569391521,-1515.060239636,-1403.7934813011 -gdb_132753,Cc1ccnc(c1O)F,2.39386,1.79467,1.03221,2.187,71.02,-0.2326,-0.0203,0.2123,1075.5216,0.112799,-461.984584,-461.976802,-461.975858,-462.016926,29.32,-1590.825676296,-1599.2744574721,-1607.5713814701,-1488.1306909011 -gdb_132754,Cc1ccnc(c1F)O,2.37498,1.81463,1.03522,1.7645,71.76,-0.2314,-0.0201,0.2112,1078.733,0.112822,-461.985095,-461.97725,-461.976306,-462.017831,29.226,-1591.1463333951,-1599.5555815041,-1607.8525055021,-1488.6985865461 -gdb_132755,Cc1ccnc(c1F)F,2.36648,1.79076,1.02582,3.4494,67.25,-0.2538,-0.0307,0.2231,1061.4946,0.100165,-486.002294,-485.994697,-485.993752,-486.0349,27.821,-1505.3790307841,-1513.055348381,-1520.758648865,-1409.6224124021 -gdb_132756,Cc1c(c(ncn1)F)O,2.46781,1.8096,1.05078,1.9606,66.92,-0.2492,-0.0339,0.2154,1044.0039,0.100954,-478.036627,-478.028924,-478.02798,-478.069077,28.378,-1474.8789558391,-1482.488129973,-1490.192057966,-1378.6291153831 -gdb_132757,Cc1c(c(ncn1)O)F,2.44024,1.83497,1.05419,0.3668,67.41,-0.2553,-0.0314,0.2239,1046.9295,0.101098,-478.039063,-478.031266,-478.030322,-478.073003,28.141,-1476.4075677631,-1483.9577560511,-1491.6616840441,-1381.0927157171 -gdb_132758,Cc1c(c(ncn1)F)F,2.43627,1.80596,1.04382,1.8199,63.04,-0.2717,-0.044,0.2278,1030.1666,0.088365,-502.054087,-502.046547,-502.045602,-502.087242,26.824,-1389.275433077,-1396.098338434,-1403.208642913,-1300.2406911031 -gdb_132759,Cc1c(cccc1F)O,2.27507,1.77696,1.00397,1.0482,75.19,-0.2216,0.0011,0.2227,1106.167,0.124042,-445.928568,-445.920577,-445.919633,-445.960882,30.731,-1704.279303496,-1713.4861155441,-1722.376035547,-1595.1893738821 -gdb_132760,Cc1c(cccc1F)F,2.27657,1.74681,0.99447,0.7636,71.4,-0.2437,-0.0083,0.2354,1088.9165,0.111582,-469.953164,-469.945372,-469.944428,-469.986224,29.043,-1623.1536849581,-1631.5968185531,-1639.893742551,-1521.3045816951 -gdb_132761,Cc1c(ccnc1N)F,2.34185,1.79055,1.022,1.7632,75.85,-0.216,-0.0051,0.2109,1093.5082,0.125338,-442.109053,-442.101129,-442.100185,-442.141202,30.626,-1656.6601555221,-1665.9083831641,-1674.798303167,-1547.1064967571 -gdb_132762,Cc1c(ccnc1F)O,2.34626,1.80632,1.02716,3.1813,70.57,-0.2517,-0.0146,0.2371,1071.0963,0.112852,-461.986929,-461.979152,-461.978208,-462.019267,29.285,-1592.297184901,-1600.7491036221,-1609.04602762,-1489.5996894701 -gdb_132763,Cc1c(ccnc1O)F,2.35443,1.80047,1.02671,0.2604,71.26,-0.2364,-0.0144,0.222,1071.4919,0.113104,-461.991696,-461.983965,-461.983021,-462.024147,29.046,-1595.2885203041,-1603.7693044391,-1612.066228437,-1492.6619333901 -gdb_132764,Cc1c(ccnc1F)F,2.34843,1.77346,1.01676,1.862,66.98,-0.2595,-0.0249,0.2345,1054.2895,0.100309,-486.009306,-486.001716,-486.000772,-486.042213,27.723,-1509.779123892,-1517.4598340521,-1525.163762045,-1414.2113857191 -gdb_132765,Cc1c(cncc1F)O,2.29465,1.80328,1.01618,3.3506,71.09,-0.2343,-0.0229,0.2113,1078.9136,0.112445,-461.973519,-461.965636,-461.964691,-462.005857,29.619,-1583.882289211,-1592.2676919781,-1600.5639884671,-1481.18479378 -gdb_132766,Cc1c(cncc1F)F,2.29592,1.7719,1.00629,1.638,67.27,-0.2563,-0.0331,0.2233,1061.8498,0.100048,-485.997376,-485.989719,-485.988774,-486.030473,27.878,-1502.292941522,-1509.9316085791,-1517.634909063,-1406.844430059 -gdb_132767,Cc1c(ncnc1F)O,2.42283,1.83313,1.05032,2.2227,66.45,-0.2608,-0.0269,0.2339,1037.4138,0.101771,-478.052338,-478.044768,-478.043823,-478.084858,27.754,-1484.7377497381,-1492.430382569,-1500.133683053,-1388.531834912 -gdb_132768,Cc1c(ncnc1F)F,2.41998,1.80197,1.03951,1.5747,62.37,-0.2808,-0.04,0.2408,1020.6434,0.088855,-502.067886,-502.060433,-502.059489,-502.101053,26.509,-1397.934429768,-1404.811928408,-1411.922860396,-1308.907217902 -gdb_132769,Cc1cccc(c1F)C,2.25136,1.77568,1.00499,0.7271,83.14,-0.2319,0.0027,0.2346,1165.6437,0.147011,-410.001236,-409.992491,-409.991547,-410.035109,32.189,-1886.2123603571,-1896.7237636161,-1906.7996756291,-1764.9857791741 -gdb_132770,Cc1cncc(c1F)C,2.27944,1.79292,1.01614,1.4498,78.73,-0.2524,-0.0146,0.2377,1138.4998,0.13573,-426.050251,-426.041728,-426.040784,-426.083712,30.962,-1768.3655426481,-1778.1270726521,-1787.60998866,-1653.257801724 -gdb_132771,Cc1ccnc(c1F)C,2.32766,1.78414,1.02271,1.8443,79.04,-0.2441,-0.0192,0.225,1133.6751,0.135271,-426.050767,-426.04212,-426.041176,-426.084876,31.149,-1768.6893372921,-1778.3730561801,-1787.855972188,-1653.9882222001 -gdb_132772,Cc1c(c(ncn1)C)F,2.39723,1.79844,1.04074,1.507,74.59,-0.25,-0.036,0.214,1102.3342,0.123406,-442.103353,-442.094742,-442.093798,-442.138049,30.218,-1653.0833542221,-1661.900483181,-1670.790403184,-1545.12796088 -gdb_132773,c1cc(c(c(c1)F)N)N,2.31088,1.79553,1.01383,1.7859,76.86,-0.1939,0.0191,0.213,1095.6193,0.126292,-442.100089,-442.092286,-442.091341,-442.131904,31.125,-1651.035164846,-1660.359321077,-1669.248613571,-1541.271918075 -gdb_132774,c1c(c(c(cn1)F)N)N,2.33983,1.81708,1.02609,3.4813,72.61,-0.2118,-0.0015,0.2103,1068.1445,0.114889,-458.148417,-458.14078,-458.139836,-458.180169,29.911,-1532.757248454,-1541.296390926,-1549.593314924,-1429.331842583 -gdb_132775,c1cnc(c(c1N)N)F,2.38594,1.82348,1.03718,4.0406,72.32,-0.2101,0.001,0.2111,1060.5474,0.115057,-458.159277,-458.151686,-458.150741,-458.190994,29.811,-1539.571996194,-1548.14000408,-1556.436300569,-1436.124627508 -gdb_132776,c1nc(c(c(n1)F)N)N,2.46129,1.84329,1.05753,3.6629,68.22,-0.2186,-0.0083,0.2102,1027.8981,0.103576,-474.219489,-474.212052,-474.211108,-474.251167,28.692,-1428.751396758,-1436.5268607771,-1444.23078877,-1331.656929188 -gdb_132777,c1cc(c(c(c1)F)O)N,2.33323,1.80516,1.01873,1.3805,72.68,-0.1975,0.0158,0.2133,1075.1875,0.113379,-461.977838,-461.970132,-461.969188,-462.009544,30.621,-1586.5925005821,-1595.088972442,-1603.38589644,-1483.498419463 -gdb_132778,c1cc(c(c(c1)O)F)N,2.29775,1.84307,1.02373,2.0859,72.7,-0.2044,0.015,0.2194,1076.3209,0.113479,-461.977327,-461.969623,-461.968679,-462.009047,30.548,-1586.271843483,-1594.7695703611,-1603.066494359,-1483.18654749 -gdb_132779,c1cc(c(c(c1)F)F)N,2.30591,1.80092,1.01212,2.6711,69,-0.2121,0.0051,0.2172,1061.4639,0.100881,-485.996481,-485.98906,-485.988116,-486.028115,29.026,-1501.731320967,-1509.518080148,-1517.222008141,-1405.364763837 -gdb_132780,c1c(c(c(cn1)F)O)N,2.35932,1.8284,1.03106,2.7644,68.57,-0.2128,-0.0051,0.2077,1047.7733,0.102016,-478.024902,-478.017372,-478.016428,-478.056559,29.31,-1467.521412814,-1475.239146005,-1482.943073998,-1370.773957721 -gdb_132781,c1c(c(c(cn1)O)F)N,2.32218,1.86566,1.0355,3.4033,68.84,-0.2159,-0.0078,0.208,1049.3662,0.101895,-478.023074,-478.015495,-478.014551,-478.054777,29.414,-1466.374326362,-1474.061311612,-1481.765239605,-1369.655736683 -gdb_132782,c1c(c(c(cn1)F)F)N,2.32995,1.8229,1.02363,2.791,65.07,-0.2256,-0.018,0.2076,1034.5051,0.089379,-502.041852,-502.034573,-502.033629,-502.073459,27.838,-1381.597860462,-1388.5845456681,-1395.695477656,-1291.591734556 -gdb_132783,c1cnc(c(c1N)O)F,2.41165,1.83314,1.04223,3.4807,68.18,-0.2162,-0.0001,0.2161,1040.0199,0.102159,-478.037277,-478.02978,-478.028836,-478.068881,29.34,-1475.2868366891,-1483.0252776771,-1490.72920567,-1378.506123619 -gdb_132784,c1cnc(c(c1N)F)O,2.39105,1.85134,1.04418,2.7155,68.94,-0.2246,-0.0006,0.224,1044.1346,0.102346,-478.037519,-478.030088,-478.029144,-478.069105,29.105,-1475.438693867,-1483.218550449,-1490.922478442,-1378.646685635 -gdb_132785,c1cnc(c(c1N)F)F,2.38296,1.82694,1.03479,4.5639,64.53,-0.2361,-0.0101,0.226,1026.763,0.089644,-502.054897,-502.04769,-502.046745,-502.086426,27.746,-1389.783715367,-1396.815581221,-1403.9258857,-1299.728643759 -gdb_132786,c1nc(c(c(n1)F)O)N,2.4887,1.85156,1.06211,3.1122,64.13,-0.2246,-0.0107,0.2139,1007.778,0.090543,-494.096623,-494.089206,-494.088262,-494.128256,28.36,-1363.9228144591,-1370.822275914,-1377.933207902,-1273.5376731171 -gdb_132787,c1nc(c(c(n1)O)F)N,2.45753,1.87617,1.06437,1.3651,64.69,-0.2323,-0.0083,0.224,1011.5469,0.090886,-494.098445,-494.091128,-494.090183,-494.130035,28.017,-1365.0661358571,-1372.0283482121,-1379.1386526911,-1274.654011628 -gdb_132788,c1nc(c(c(n1)F)F)N,2.45508,1.84639,1.05417,3.3953,60.39,-0.2447,-0.0219,0.2228,994.4595,0.078065,-518.114048,-518.106908,-518.105964,-518.145629,26.757,-1278.297328882,-1284.482057586,-1290.999993569,-1194.652261709 -gdb_132789,c1cc(c(c(c1)F)N)O,2.328,1.79795,1.01551,2.1832,72.78,-0.1953,0.0167,0.212,1075.127,0.113215,-461.97757,-461.969809,-461.968865,-462.009334,30.728,-1586.42432817,-1594.8862870351,-1603.183211033,-1483.3666425731 -gdb_132790,c1cc(c(c(c1)F)N)F,2.32906,1.76076,1.00368,0.9765,68.85,-0.2095,0.0066,0.2161,1058.6752,0.100938,-486.00107,-485.993702,-485.992758,-486.03265,28.95,-1504.6109597681,-1512.4309769261,-1520.134904919,-1408.210517152 -gdb_132791,c1cnc(c(c1O)N)F,2.40525,1.82535,1.03885,3.9665,68.57,-0.208,-0.0013,0.2067,1040.3683,0.102045,-478.035417,-478.027913,-478.026968,-478.067054,29.29,-1474.119669949,-1481.853718374,-1489.557018858,-1377.359664676 -gdb_132792,c1cnc(c(c1F)N)O,2.413,1.81483,1.03686,1.1745,68.96,-0.206,-0.004,0.202,1040.9943,0.102317,-478.039384,-478.031982,-478.031038,-478.070949,29.023,-1476.608998152,-1484.4070524951,-1492.110980488,-1379.803812231 -gdb_132793,c1cnc(c(c1F)N)F,2.40696,1.78607,1.02625,2.3854,64.78,-0.2218,-0.0146,0.2072,1024.1876,0.08961,-502.057106,-502.049939,-502.048995,-502.088611,27.647,-1391.169882748,-1398.226848962,-1405.33778095,-1301.0997509241 -gdb_132794,c1c(c(c(cn1)F)N)O,2.35421,1.82315,1.02826,3.0103,68.5,-0.2172,-0.0032,0.2141,1047.0732,0.101861,-478.026166,-478.018576,-478.017632,-478.057864,29.505,-1468.31458419,-1475.994666841,-1483.698594834,-1371.592856966 -gdb_132795,c1c(c(c(cn1)F)N)F,2.35518,1.78458,1.016,2.8418,64.6,-0.2339,-0.0131,0.2208,1030.9515,0.089545,-502.04811,-502.040895,-502.039951,-502.079638,27.783,-1385.524811784,-1392.551657566,-1399.662589554,-1295.469112667 -gdb_132796,c1nc(c(c(n1)F)N)O,2.48704,1.84688,1.06094,2.8327,64.47,-0.2204,-0.015,0.2054,1006.9119,0.090955,-494.099752,-494.092534,-494.09159,-494.131262,27.753,-1365.88629012,-1372.910625866,-1380.021557854,-1275.423965171 -gdb_132797,c1nc(c(c(n1)F)N)F,2.4844,1.8139,1.04942,2.625,60.48,-0.2358,-0.0282,0.2077,990.4942,0.078155,-518.115587,-518.108589,-518.107644,-518.147042,26.454,-1279.263065233,-1285.5369002151,-1292.0542086891,-1195.5389319261 -gdb_132798,c1cc(c(c(c1)N)F)N,2.2885,1.83673,1.02103,2.0068,77.64,-0.1935,0.0229,0.2164,1098.0348,0.125759,-442.099422,-442.091417,-442.090473,-442.131318,31.948,-1650.616616343,-1659.814015756,-1668.703935759,-1540.9041978011 -gdb_132799,c1c(c(c(cn1)N)F)N,2.31339,1.85958,1.03293,2.9666,73.69,-0.2039,0.0007,0.2045,1070.6622,0.114221,-458.14672,-458.138848,-458.137904,-458.178594,30.796,-1531.692365681,-1540.084043538,-1548.380967536,-1428.343515908 -gdb_132800,c1cnc(c(c1F)N)N,2.39077,1.81027,1.0336,1.6601,73.09,-0.2023,0.0013,0.2036,1062.2435,0.114972,-458.157446,-458.149865,-458.148921,-458.189142,29.849,-1538.423027215,-1546.997310191,-1555.294234189,-1434.96248084 -gdb_132801,c1cnc(c(c1O)F)N,2.37604,1.85811,1.04348,1.8193,68.73,-0.2165,-0.0009,0.2155,1043.2393,0.102229,-478.035045,-478.027584,-478.026639,-478.066649,29.205,-1473.8862366011,-1481.647267913,-1489.350568397,-1377.105523531 -gdb_132802,c1cnc(c(c1F)O)N,2.41473,1.81944,1.03835,1.557,68.98,-0.2059,-0.0021,0.2039,1042.0624,0.10195,-478.034143,-478.026623,-478.025679,-478.065768,29.449,-1473.320223483,-1481.044231764,-1488.748159757,-1376.552688102 -gdb_132803,c1cnc(c(c1F)F)N,2.38268,1.81529,1.03098,1.1545,65.2,-0.2224,-0.0132,0.2092,1028.6025,0.089489,-502.052572,-502.04535,-502.044406,-502.084116,27.826,-1388.324756942,-1395.347210161,-1402.458142149,-1298.279097969 -gdb_132804,c1nc(c(c(n1)N)F)N,2.43684,1.87537,1.06094,2.3522,69.17,-0.2206,0.0028,0.2234,1031.674,0.103023,-474.221145,-474.213476,-474.212532,-474.252908,29.723,-1429.790551662,-1437.420433593,-1445.124361586,-1332.749422357 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-gdb_132809,c1cc(c(c(c1)F)F)F,2.32442,1.76153,1.0021,2.4256,60.35,-0.2543,-0.0129,0.2414,1025.7053,0.076017,-529.891483,-529.884656,-529.883712,-529.922864,26.019,-1351.5552395781,-1357.937633617,-1364.4555696,-1268.5401914411 -gdb_132810,c1c(c(c(cn1)O)F)O,2.33117,1.86961,1.03752,3.2558,64.09,-0.2325,-0.0166,0.2159,1028.5761,0.089534,-497.898681,-497.891386,-497.890442,-497.930218,28.045,-1400.5875378201,-1407.564182882,-1414.67511487,-1310.50234578 -gdb_132811,c1c(c(c(cn1)F)O)O,2.36882,1.83397,1.03368,3.0217,63.72,-0.2345,-0.0137,0.2208,1026.2428,0.089604,-497.901866,-497.894585,-497.893641,-497.933396,27.997,-1402.5861539851,-1409.571584173,-1416.682516161,-1312.4965693821 -gdb_132812,c1c(c(c(cn1)F)O)F,2.37697,1.78695,1.02008,1.7792,60.07,-0.259,-0.024,0.235,1012.5787,0.07725,-521.919621,-521.912722,-521.911778,-521.950994,26.216,-1317.1677463781,-1323.5043322601,-1330.022268243,-1233.7523474991 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-gdb_132817,c1cnc(c(c1O)O)F,2.42125,1.83806,1.04487,2.0385,63.36,-0.2348,-0.0101,0.2247,1018.7054,0.089836,-497.914162,-497.906943,-497.905998,-497.945658,27.821,-1410.302004649,-1417.326340395,-1424.436644874,-1320.1910847401 -gdb_132818,c1cnc(c(c1O)F)F,2.39241,1.83109,1.03722,2.5108,59.78,-0.259,-0.0213,0.2377,1005.7192,0.07751,-521.930235,-521.923387,-521.922443,-521.961578,26.058,-1323.8281269041,-1330.1967157451,-1336.714651728,-1240.3939027551 -gdb_132819,c1cnc(c(c1F)F)F,2.40074,1.7856,1.02399,2.3612,56.23,-0.2681,-0.0351,0.233,991.8445,0.064748,-545.946086,-545.939474,-545.93853,-545.977385,24.654,-1237.2149421611,-1242.8430703821,-1248.76801036,-1160.5258122531 -gdb_132820,c1nc(c(c(n1)O)F)O,2.47741,1.87664,1.06779,1.359,60.24,-0.2509,-0.0213,0.2297,991.9301,0.078882,-513.97418,-513.967305,-513.966361,-514.005535,26.087,-1299.3596684671,-1305.710687056,-1312.228623039,-1215.537643756 -gdb_132821,c1nc(c(c(n1)F)F)O,2.47749,1.84455,1.05734,2.1707,56.01,-0.2681,-0.0357,0.2324,975.1733,0.066123,-537.989085,-537.982437,-537.981493,-538.02038,24.737,-1212.1528602101,-1217.757770598,-1223.682710576,-1135.0658895961 -gdb_132822,c1nc(c(c(n1)F)F)F,2.47638,1.81232,1.04647,0.1807,51.88,-0.2888,-0.0481,0.2407,958.6717,0.053355,-562.003002,-561.996572,-561.995628,-562.034248,23.408,-1124.3260730611,-1129.1792276671,-1134.51117164,-1053.981059143 -gdb_132823,C#Cc1ccccc1F,2.95209,1.50113,0.99511,1.4859,82.15,-0.2349,-0.0357,0.1992,1099.8901,0.101056,-407.553046,-407.545763,-407.544819,-407.584756,28.298,-1605.654341475,-1613.5289519161,-1621.232879909,-1509.8123818691 -gdb_132824,c1ccc(c(c1)C#N)F,2.94643,1.51617,1.00105,5.14,75.13,-0.2675,-0.0587,0.2088,1072.147,0.091006,-423.657643,-423.650773,-423.649828,-423.689141,26.012,-1522.6857290041,-1529.9303204091,-1537.040624888,-1433.0881114571 -gdb_132825,C#Cc1c(cccn1)F,2.99005,1.55055,1.02106,1.9293,78.38,-0.2449,-0.052,0.1929,1062.9221,0.089293,-423.596309,-423.589184,-423.58824,-423.627963,27.181,-1484.1980919981,-1491.2826686081,-1498.393600596,-1394.6983658551 -gdb_132826,c1cc(c(nc1)C#N)F,2.9847,1.56484,1.02661,5.8897,71.19,-0.2792,-0.0759,0.2034,1036.4383,0.079092,-439.699047,-439.692306,-439.691361,-439.730498,25.028,-1400.062940296,-1406.499300109,-1413.016608583,-1316.8132037931 -gdb_132827,C#Cc1cnccc1F,2.95668,1.5252,1.00617,0.8601,77.52,-0.2498,-0.0474,0.2024,1071.8566,0.089565,-423.600559,-423.593427,-423.592483,-423.632226,27.114,-1486.865005248,-1493.9451892951,-1501.056121283,-1397.373436722 -gdb_132828,c1cncc(c1F)C#N,2.95402,1.5396,1.01211,3.9345,70.61,-0.288,-0.0714,0.2166,1044.5502,0.079383,-439.70341,-439.696664,-439.69572,-439.734884,24.922,-1402.800762063,-1409.2339843311,-1415.751920314,-1319.565458267 -gdb_132829,C#Cc1ccncc1F,3.03369,1.49922,1.00337,1.8521,77.35,-0.2576,-0.0584,0.1992,1073.7779,0.089484,-423.597191,-423.590063,-423.589118,-423.62886,27.113,-1484.751554936,-1491.834249019,-1498.944553498,-1395.261241428 -gdb_132830,c1cncc(c1C#N)F,3.0267,1.51365,1.00903,2.6693,70.56,-0.2848,-0.0826,0.2021,1046.66,0.079239,-439.699086,-439.692335,-439.691391,-439.730561,24.972,-1400.0874131471,-1406.5174978701,-1413.035433853,-1316.85273686 -gdb_132831,C#Cc1c(cncn1)F,3.06036,1.55136,1.02949,1.3149,73.24,-0.2654,-0.0739,0.1915,1037.3175,0.07765,-439.643601,-439.636591,-439.635647,-439.675258,26.108,-1365.270076282,-1371.537636174,-1378.055572157,-1282.149606633 -gdb_132832,c1c(c(ncn1)C#N)F,3.05412,1.56459,1.03459,3.3778,66.29,-0.288,-0.0992,0.1888,1011.6183,0.067263,-455.743373,-455.73672,-455.735776,-455.774836,24.081,-1279.273732886,-1284.876133238,-1290.801073216,-1202.408900458 -gdb_132833,C#Cc1cccnc1F,3.04518,1.5308,1.0187,2.8461,77.78,-0.246,-0.0524,0.1936,1064.2831,0.089602,-423.60756,-423.600465,-423.599521,-423.639195,27.055,-1491.258195757,-1498.361597637,-1505.472529625,-1401.746546943 -gdb_132834,c1cc(c(nc1)F)C#N,3.03792,1.54581,1.02451,4.8433,70.77,-0.2807,-0.0762,0.2044,1037.1277,0.079442,-439.71054,-439.703831,-439.702887,-439.741984,24.855,-1407.274901233,-1413.731341334,-1420.249277317,-1324.020772167 -gdb_132835,C#Cc1c(nccn1)F,3.07503,1.58097,1.04415,1.0334,74.64,-0.2574,-0.0737,0.1837,1028.8597,0.077565,-439.647772,-439.640809,-439.639865,-439.679386,26.074,-1367.887416321,-1374.184469136,-1380.702405119,-1284.739963785 -gdb_132836,c1cnc(c(n1)C#N)F,3.06782,1.59505,1.04942,4.6373,67.43,-0.2934,-0.0987,0.1947,1003.0549,0.06727,-455.748407,-455.741809,-455.740865,-455.779828,23.983,-1282.432613192,-1288.069526539,-1293.994466517,-1205.541425386 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-gdb_132861,CC1=COC(=N)C(F)=N1,3.04102,1.44841,0.98711,3.7517,70.91,-0.2309,-0.0645,0.1664,1116.5277,0.100285,-477.998545,-477.990893,-477.989948,-478.030911,28.453,-1450.982158101,-1458.6233351941,-1466.3266356781,-1354.679606889 -gdb_132862,Cc1cc(c(=O)oc1)F,3.03739,1.37572,0.95246,5.2175,69.42,-0.2336,-0.0588,0.1748,1145.3963,0.099913,-481.846171,-481.838504,-481.83756,-481.878492,28.433,-1516.2412115741,-1523.873603541,-1531.577531534,-1420.270612623 -gdb_132863,Cc1coc(=O)c(n1)F,3.06436,1.44758,0.98917,4.1628,65.35,-0.2509,-0.0798,0.1711,1097.3435,0.088097,-497.89895,-497.891458,-497.890513,-497.931178,27.476,-1400.7563377411,-1407.60936353,-1414.719668009,-1311.10475442 -gdb_132864,CC1=NC(F)=CNC1=N,3.03503,1.39957,0.96347,3.5336,75.23,-0.2032,-0.0536,0.1496,1133.0707,0.112843,-458.128254,-458.120483,-458.119538,-458.160529,29.684,-1520.1047844871,-1528.559840753,-1536.856137242,-1417.007565823 -gdb_132865,Cc1c(=O)[nH]cc(n1)F,3.04703,1.40375,0.96668,2.4054,69.77,-0.2242,-0.0643,0.1598,1111.4516,0.100888,-478.03562,-478.028021,-478.027077,-478.06788,28.404,-1474.247054276,-1481.9214893461,-1489.6254173391,-1377.87798711 -gdb_132866,CC1=NC(F)=COC1=N,3.01663,1.43383,0.97767,1.296,70.79,-0.2272,-0.0733,0.1539,1106.7343,0.099984,-477.994576,-477.986942,-477.985998,-478.026915,28.55,-1448.49157488,-1456.1440471351,-1463.847975128,-1352.172080925 -gdb_132867,Cc1c(=O)occ(n1)F,3.04982,1.43189,0.98024,1.0888,65.76,-0.247,-0.0873,0.1597,1086.89,0.087708,-497.895899,-497.888396,-497.887452,-497.928174,27.582,-1398.841807782,-1405.6879309721,-1412.79886296,-1309.219717384 -gdb_132868,c1c(c[nH]c(=O)c1N)F,3.18412,1.33937,0.94336,1.3638,70.89,-0.191,-0.0259,0.1651,1119.8259,0.102372,-478.039748,-478.032352,-478.031408,-478.071374,29.151,-1476.837411428,-1484.6392308251,-1492.343158818,-1380.070503556 -gdb_132869,NC1=CC(F)=COC1=N,3.15401,1.36734,0.95438,1.3101,72.38,-0.192,-0.0346,0.1574,1114.8305,0.101273,-477.99816,-477.990651,-477.989707,-478.029963,29.441,-1450.740567136,-1458.4714780161,-1466.1754060091,-1354.084728357 -gdb_132870,c1c(coc(=O)c1N)F,3.19126,1.36679,0.95747,3.0154,67.08,-0.2077,-0.0477,0.16,1094.2014,0.089123,-497.900601,-497.893259,-497.892314,-497.932294,28.378,-1401.7923551,-1408.7395072391,-1415.849811718,-1311.805054464 -gdb_132871,NC1=CNC(=N)C(F)=C1,3.04572,1.36306,0.9432,4.3446,76.3,-0.1762,-0.0285,0.1477,1153.837,0.114301,-458.125113,-458.117311,-458.116367,-458.157225,30.298,-1518.133778718,-1526.569382205,-1534.866306203,-1414.934276087 -gdb_132872,NC1=CNC(=N)C(F)=N1,3.07544,1.4394,0.9816,3.8652,72.82,-0.1834,-0.0472,0.1361,1103.5548,0.10244,-474.184704,-474.177023,-474.176079,-474.216819,29.431,-1406.923496193,-1414.545848016,-1422.249776009,-1310.103250056 -gdb_132873,c1c(c[nH]c(=O)c1F)N,3.04182,1.36801,0.94495,5.8291,70.49,-0.1949,-0.0357,0.1592,1133.8176,0.1021,-478.027708,-478.020098,-478.019154,-478.059692,29.184,-1469.2822030681,-1476.949735539,-1484.653663532,-1372.739943418 -gdb_132874,c1c(nc(c(=O)[nH]1)F)N,3.07406,1.44436,0.98368,5.5458,67.12,-0.2017,-0.0546,0.1471,1083.8213,0.090322,-494.08612,-494.078687,-494.077743,-494.118009,28.249,-1357.332087432,-1364.221508743,-1371.332440731,-1267.107588394 -gdb_132875,NC1=COC(=N)C(F)=C1,3.03472,1.39377,0.95661,4.8282,71.99,-0.1974,-0.0436,0.1538,1127.5427,0.101105,-477.986745,-477.979087,-477.978142,-478.018853,29.332,-1443.577551901,-1451.2149639401,-1458.918264424,-1347.113103367 -gdb_132876,NC1=COC(=N)C(F)=N1,3.06359,1.47345,0.99606,4.221,68.12,-0.2052,-0.0632,0.142,1077.5474,0.089347,-494.046033,-494.038515,-494.03757,-494.078139,28.398,-1332.1771341491,-1339.0132171951,-1346.123521674,-1242.0888045641 -gdb_132877,c1c(coc(=O)c1F)N,3.06146,1.39337,0.959,5.9114,66.33,-0.2142,-0.0571,0.1571,1107.5852,0.088973,-497.890137,-497.882649,-497.881705,-497.922112,28.297,-1395.226100924,-1402.081636749,-1409.192568737,-1305.4157578261 -gdb_132878,c1c(nc(c(=O)o1)F)N,3.08854,1.47256,0.99818,4.9776,62.84,-0.2207,-0.0779,0.1428,1058.2383,0.07715,-513.946974,-513.939633,-513.938689,-513.978909,27.425,-1282.287658613,-1288.346258008,-1294.864193991,-1198.829589122 -gdb_132879,NC1=NC(F)=CNC1=N,3.20003,1.40749,0.97753,2.5335,72.07,-0.1855,-0.0278,0.1578,1092.8371,0.102199,-474.195248,-474.187467,-474.186522,-474.227546,29.752,-1413.539951089,-1421.0995520121,-1428.802852496,-1316.834539099 -gdb_132880,c1c(nc(c(=O)[nH]1)N)F,3.21425,1.4112,0.98065,0.8024,66.72,-0.2015,-0.0389,0.1625,1071.2777,0.090246,-494.101345,-494.093729,-494.092785,-494.133688,28.483,-1366.885911957,-1373.660499121,-1380.771431109,-1276.946302005 -gdb_132881,NC1=NC(F)=COC1=N,3.17896,1.44284,0.99241,1.4572,67.71,-0.2062,-0.049,0.1572,1066.246,0.089499,-494.061446,-494.05391,-494.052966,-494.09353,28.501,-1341.848930366,-1348.67371825,-1355.7846502381,-1251.746795583 -gdb_132882,c1c(nc(c(=O)o1)N)F,3.2137,1.44199,0.99537,1.6235,62.73,-0.2212,-0.0633,0.1579,1046.0612,0.077275,-513.96159,-513.954194,-513.95325,-513.993574,27.523,-1291.459330157,-1297.4834165571,-1304.00135254,-1208.032008607 -gdb_132883,OC1=CNC(=N)C(F)=C1,3.05819,1.36715,0.94479,3.8942,71.29,-0.1839,-0.0332,0.1507,1128.2155,0.101633,-478.002453,-477.994869,-477.993925,-478.034368,29.387,-1453.434463273,-1461.118310978,-1468.822238971,-1356.848905502 -gdb_132884,[O-]C1=CC(F)=CNC1=[NH2+],3.27218,1.33269,0.94755,6.2923,73.22,-0.1803,-0.0319,0.1484,1116.6862,0.10167,-478.013914,-478.006452,-478.005508,-478.045582,29.327,-1460.6263439221,-1468.3867477251,-1476.0906757181,-1363.885791428 -gdb_132885,FC1=CNC(=N)C(F)=C1,3.06371,1.33543,0.93004,1.9974,67.19,-0.1975,-0.0428,0.1547,1108.539,0.089527,-502.026424,-502.01933,-502.018386,-502.058063,27.416,-1371.91665161,-1379.0194259811,-1386.130357969,-1281.930605992 -gdb_132886,OC1=CNC(=N)C(F)=N1,3.08667,1.44473,0.98411,1.9814,68.05,-0.1945,-0.0559,0.1386,1078.0476,0.090165,-494.065496,-494.058191,-494.057247,-494.097241,28.102,-1344.390341816,-1351.3600842791,-1358.4710162671,-1254.075481482 -gdb_132887,FC1=CNC(=N)C(F)=N1,3.10643,1.40727,0.96851,2.5858,63.28,-0.2125,-0.0635,0.149,1060.6408,0.077885,-518.084951,-518.07806,-518.077116,-518.116497,26.274,-1260.0386995091,-1266.3796779541,-1272.8976139371,-1176.371669521 -gdb_132888,c1c(c[nH]c(=O)c1F)O,3.0536,1.37223,0.94677,5.5089,65.68,-0.2058,-0.0408,0.1651,1108.3602,0.089516,-497.904759,-497.897407,-497.896463,-497.936514,28.156,-1404.4015375221,-1411.342414571,-1418.453346559,-1314.453142444 -gdb_132889,c1c(c[nH]c(=O)c1F)F,3.06089,1.33976,0.93188,3.601,61.72,-0.2211,-0.0508,0.1703,1088.9067,0.077335,-521.928256,-521.921362,-521.920418,-521.95977,26.247,-1322.5862865931,-1328.9260100201,-1335.4439460031,-1239.2593664831 -gdb_132890,c1c(nc(c(=O)[nH]1)F)O,3.08586,1.44975,0.98636,3.6781,62.45,-0.2156,-0.0637,0.1519,1058.4215,0.078076,-513.966795,-513.959726,-513.958782,-513.998376,26.847,-1294.7255145021,-1300.954796345,-1307.4727323281,-1211.045306825 -gdb_132891,OC1=CC(F)=COC1=N,3.22669,1.36887,0.96113,1.274,67.21,-0.2103,-0.0471,0.1633,1090.1884,0.089333,-497.878177,-497.871142,-497.870198,-497.909664,27.384,-1387.7210932841,-1394.8608906861,-1401.9718226741,-1297.6045257941 -gdb_132892,FC1=COC(=N)C(F)=C1,3.0519,1.36456,0.94295,2.4386,63.41,-0.2213,-0.0592,0.1621,1083.4205,0.076241,-521.885804,-521.878806,-521.877861,-521.917517,26.487,-1295.9472745251,-1302.2217370161,-1308.73904549,-1212.745228706 -gdb_132893,OC1=NC(F)=COC1=N,3.11619,1.45421,0.99151,1.0926,63.28,-0.2228,-0.0645,0.1583,1050.8678,0.077509,-513.929235,-513.922253,-513.921309,-513.960942,26.504,-1271.156276462,-1277.440151588,-1283.958087571,-1187.5551349191 -gdb_132894,FC1=COC(=N)C(F)=N1,3.0943,1.43959,0.9825,2.8718,59.23,-0.239,-0.0811,0.158,1035.6311,0.064693,-537.944133,-537.93735,-537.936406,-537.975769,25.265,-1183.945075642,-1189.4652723151,-1195.390212293,-1107.072085597 -gdb_132895,c1c(coc(=O)c1F)F,3.07757,1.36439,0.9453,3.4281,57.98,-0.2427,-0.0734,0.1693,1063.6106,0.064134,-541.788499,-541.781686,-541.780742,-541.820062,25.418,-1247.1584497751,-1252.660448687,-1258.585388665,-1170.599841739 -gdb_132896,c1c(nc(c(=O)o1)O)F,3.14701,1.45247,0.99379,2.2883,58.17,-0.2412,-0.0793,0.1618,1031.4521,0.065334,-533.829964,-533.823157,-533.822213,-533.861494,25.518,-1221.1337690181,-1226.638905475,-1232.563845453,-1144.159122515 -gdb_132897,c1c(nc(c(=O)o1)F)F,3.11642,1.43908,0.98447,2.4811,54.1,-0.2596,-0.0969,0.1627,1016.6216,0.052515,-557.843993,-557.837385,-557.836441,-557.875469,24.265,-1133.377262877,-1138.118720881,-1143.4506648541,-1063.141435525 -gdb_132898,CC1=CC(=N)OC=C1F,3.06703,1.36604,0.95062,2.2807,74.74,-0.2119,-0.0496,0.1623,1151.5485,0.111906,-461.943003,-461.93515,-461.934206,-461.975482,29.566,-1564.733224567,-1573.137452604,-1581.4343766021,-1462.1242079051 -gdb_132899,Cc1cc(=O)[nH]cc1F,3.07693,1.34031,0.93902,3.0181,72.72,-0.213,-0.0417,0.1713,1154.9415,0.112914,-461.984459,-461.976692,-461.975748,-462.016801,29.353,-1590.7472376711,-1599.205431482,-1607.5023554801,-1488.0522522761 -gdb_132900,Cc1cc(=O)occ1F,3.09096,1.36249,0.95118,3.8522,68.85,-0.2347,-0.0622,0.1725,1129.7955,0.099732,-481.847358,-481.839674,-481.83873,-481.87974,28.537,-1516.9860647571,-1524.6077890711,-1532.3117170641,-1421.0537438551 -gdb_132901,CC1=CNC(=N)N=C1F,3.13712,1.41145,0.97936,4.4649,74.09,-0.2109,-0.0445,0.1664,1131.6165,0.113894,-458.149446,-458.141674,-458.14073,-458.18191,29.085,-1533.402955215,-1541.8573839721,-1550.15430797,-1430.4243357521 -gdb_132902,Cc1c[nH]c(=O)cc1F,3.11033,1.34361,0.94375,4.3368,72.87,-0.2181,-0.0357,0.1823,1157.0656,0.113168,-461.991394,-461.983667,-461.982723,-462.023676,29.167,-1595.0990125861,-1603.5823067571,-1611.8792307551,-1492.366376651 -gdb_132903,Cc1c[nH]c(=O)nc1F,3.17012,1.40631,0.98005,6.2379,68.06,-0.2407,-0.053,0.1877,1110.5938,0.101605,-478.051931,-478.044345,-478.043401,-478.084277,27.995,-1484.4823535751,-1492.1649462621,-1499.8688742551,-1388.167252183 -gdb_132904,CC1=COC(=N)C=C1F,3.09444,1.3681,0.95427,3.5028,74.64,-0.2145,-0.0439,0.1705,1153.7514,0.112118,-461.949948,-461.94213,-461.941186,-461.982356,29.446,-1569.0912745721,-1577.5174654241,-1585.8143894221,-1466.4377047711 -gdb_132905,CC1=COC(=N)N=C1F,3.14245,1.4337,0.99056,4.2025,69.45,-0.2366,-0.0625,0.1741,1107.1607,0.100713,-478.010607,-478.002925,-478.001981,-478.043219,28.175,-1458.551171659,-1466.1735234821,-1473.8774514751,-1362.4029876611 -gdb_132906,Cc1coc(=O)cc1F,3.11792,1.36545,0.9552,4.3362,68.76,-0.239,-0.0557,0.1833,1131.8964,0.099983,-481.855081,-481.84743,-481.846485,-481.887393,28.403,-1521.8323167641,-1529.474748875,-1537.178049359,-1425.856070232 -gdb_132907,Cc1coc(=O)nc1F,3.1736,1.42867,0.99121,5.7408,63.93,-0.2655,-0.0733,0.1922,1086.9843,0.088289,-497.914967,-497.907422,-497.906477,-497.947446,27.323,-1410.8071493941,-1417.6269172061,-1424.7372216851,-1321.3130708321 -gdb_132908,CC1=NC(=N)NC=C1F,3.0649,1.40897,0.97101,2.9784,74.29,-0.2038,-0.0524,0.1514,1130.1222,0.113061,-458.13315,-458.125223,-458.124278,-458.165861,29.619,-1523.177068551,-1531.534233413,-1539.830529902,-1420.353443811 -gdb_132909,CC1=NC(=N)OC=C1F,3.07864,1.42784,0.98133,3.6243,70.43,-0.2319,-0.0694,0.1625,1107.684,0.099652,-477.992862,-477.985028,-477.984084,-478.025729,28.778,-1447.416024454,-1454.942994909,-1462.646922902,-1351.427855251 -gdb_132910,Cc1c(c[nH]c(=O)n1)F,3.09447,1.40394,0.97155,4.6055,68.54,-0.2329,-0.0609,0.1721,1109.2504,0.100805,-478.035777,-478.028058,-478.027114,-478.068351,28.474,-1474.345573189,-1481.944707179,-1489.648635172,-1378.173543849 -gdb_132911,Cc1c(coc(=O)n1)F,3.10322,1.42617,0.98302,4.5786,64.66,-0.2576,-0.0817,0.176,1085.8157,0.087445,-497.898207,-497.890513,-497.889569,-497.930996,27.802,-1400.2900985541,-1407.016367525,-1414.127299513,-1310.990547782 -gdb_132912,NC1=CC(=N)OC=C1F,3.17738,1.37372,0.95955,3.6915,71.87,-0.1982,-0.0328,0.1654,1116.5564,0.101159,-477.996795,-477.989165,-477.98822,-478.02877,29.642,-1449.8840173511,-1457.538999642,-1465.242300126,-1353.33611012 -gdb_132913,c1c(c(c[nH]c1=O)F)N,3.18101,1.34968,0.94809,3.9605,69.72,-0.2051,-0.0252,0.1799,1119.5329,0.10216,-478.03865,-478.031118,-478.030173,-478.070436,29.437,-1476.1484065461,-1483.864884719,-1491.568185203,-1379.481900114 -gdb_132914,c1c(c(coc1=O)F)N,3.2017,1.37148,0.96043,5.4396,65.97,-0.2223,-0.0415,0.1809,1094.1306,0.088919,-497.903955,-497.89641,-497.895466,-497.935884,28.758,-1403.8970202861,-1410.716788098,-1417.827720086,-1314.057811774 -gdb_132915,NC1=CNC(=N)N=C1F,3.18947,1.42272,0.98513,4.9117,71.24,-0.191,-0.0446,0.1463,1099.0868,0.10257,-474.190983,-474.183156,-474.182212,-474.223638,29.242,-1410.863625204,-1418.394360713,-1426.098288706,-1314.382233927 -gdb_132916,c1c(c(c[nH]c1=O)N)F,3.16615,1.35401,0.94949,4.9391,69.88,-0.1964,-0.0349,0.1615,1123.8849,0.102077,-478.034075,-478.026438,-478.025494,-478.06613,29.218,-1473.277552871,-1480.928142599,-1488.632070592,-1376.77984636 -gdb_132917,c1c(c(nc(=O)[nH]1)F)N,3.22522,1.41821,0.98621,6.6873,65.42,-0.2129,-0.0521,0.1608,1077.5946,0.090493,-494.094485,-494.086994,-494.086049,-494.126594,28.059,-1362.581200217,-1369.434226006,-1376.544530485,-1272.494753159 -gdb_132918,NC1=COC(=N)C=C1F,3.158,1.37965,0.96131,4.1701,71.43,-0.1973,-0.0417,0.1556,1119.7319,0.101064,-477.992553,-477.984843,-477.983899,-478.024725,29.438,-1447.222124173,-1454.8269057441,-1462.530833737,-1350.797836215 -gdb_132919,NC1=COC(=N)N=C1F,3.20425,1.44654,0.99805,4.9808,66.59,-0.2143,-0.0607,0.1536,1073.4411,0.08957,-494.052483,-494.044886,-494.043942,-494.084906,28.22,-1336.224567199,-1343.011077034,-1350.122009022,-1246.335157967 -gdb_132920,c1c(c(coc1=O)N)F,3.183,1.37674,0.96214,5.1149,65.78,-0.2154,-0.0539,0.1615,1097.9465,0.088947,-497.897672,-497.890148,-497.889204,-497.929711,28.369,-1399.9543812391,-1406.78732674,-1413.898258728,-1310.184198717 -gdb_132921,c1c(c(nc(=O)o1)F)N,3.23981,1.44155,0.99888,6.4546,61.24,-0.2333,-0.0713,0.162,1053.0275,0.07723,-513.957303,-513.949894,-513.94895,-513.989483,27.3,-1288.7691990741,-1294.785127857,-1301.30306384,-1205.464869288 -gdb_132922,NC1=NC(=[NH2+])[N-]C=C1F,3.21379,1.41445,0.98306,2.358,69.53,-0.2084,-0.0124,0.196,1095.7407,0.102817,-474.223618,-474.215958,-474.215014,-474.255394,29.838,-1431.342381419,-1438.977910931,-1446.681838924,-1334.309409731 -gdb_132923,NC1=NC(=N)OC=C1F,3.20003,1.43763,0.99198,4.6408,67.11,-0.2193,-0.0443,0.175,1071.6616,0.088849,-494.058507,-494.050512,-494.049568,-494.091924,28.962,-1340.004681415,-1346.541442668,-1353.652374656,-1250.739016129 -gdb_132924,c1c(c(nc(=O)[nH]1)N)F,3.211,1.41531,0.9824,5.026,65.28,-0.225,-0.0369,0.188,1072.7882,0.090166,-494.100678,-494.092991,-494.092047,-494.132947,28.628,-1366.467363454,-1373.197397479,-1380.308329467,-1276.481317836 -gdb_132925,c1c(c(nc(=O)o1)N)F,3.22035,1.43727,0.99375,5.8991,61.44,-0.2488,-0.0541,0.1947,1049.6041,0.077121,-513.965865,-513.958342,-513.957398,-513.998063,27.735,-1294.141931132,-1300.086323889,-1306.604259872,-1210.848896508 -gdb_132926,[O-]C1=CC(=[NH2+])NC=C1F,3.18996,1.33333,0.94198,7.6977,69.37,-0.2148,-0.0128,0.202,1132.465,0.102087,-478.019446,-478.01178,-478.010836,-478.051421,29.468,-1464.0977237101,-1471.7301156771,-1479.43404367,-1367.5498164791 -gdb_132927,FC1=CNC(=N)C=C1F,3.10367,1.34915,0.94038,1.3336,66.94,-0.1998,-0.0417,0.158,1107.0262,0.089488,-502.024588,-502.017443,-502.016499,-502.056313,27.424,-1370.764545086,-1377.8353164981,-1384.946248486,-1280.832465242 -gdb_132928,FC1=CNC(=N)N=C1F,3.14339,1.41593,0.9762,3.3868,62.31,-0.2187,-0.059,0.1597,1059.8618,0.077993,-518.086564,-518.079584,-518.078639,-518.118327,26.207,-1261.050871526,-1267.33600167,-1273.853310144,-1177.5200109911 -gdb_132929,c1c(c(c[nH]c1=O)O)F,3.15193,1.36264,0.95135,4.8923,65.28,-0.2099,-0.0394,0.1704,1102.4367,0.089376,-497.907042,-497.899623,-497.898679,-497.9389,28.223,-1405.8341405691,-1412.732974515,-1419.843906503,-1315.950378918 -gdb_132930,c1c(c(c[nH]c1=O)F)F,3.12256,1.34809,0.94159,2.9973,61.28,-0.2263,-0.0496,0.1767,1084.3265,0.077315,-521.930065,-521.923142,-521.922197,-521.961628,26.251,-1323.7214503741,-1330.04297604,-1336.560284514,-1240.425278205 -gdb_132931,FC1=COC(=N)C=C1F,3.11194,1.37349,0.95291,1.9222,62.98,-0.2241,-0.0574,0.1667,1080.9619,0.076258,-521.887261,-521.88022,-521.879276,-521.919038,26.508,-1296.861555138,-1303.109034742,-1309.626970725,-1213.699669895 -gdb_132932,FC1=COC(=N)N=C1F,3.1536,1.43917,0.9882,2.4047,58.1,-0.2461,-0.0775,0.1685,1035.4754,0.064845,-537.945836,-537.938948,-537.938004,-537.977801,25.243,-1185.013723469,-1190.468031697,-1196.392971675,-1108.347183885 -gdb_132933,c1c(c(coc1=O)F)F,3.13612,1.37061,0.95377,2.5454,57.55,-0.2487,-0.0702,0.1785,1059.2843,0.064157,-541.791814,-541.784967,-541.784022,-541.823438,25.43,-1249.2386421101,-1254.7193057161,-1260.643618185,-1172.718312123 -gdb_132934,c1c(c(nc(=O)o1)F)F,3.18367,1.4343,0.98882,4.0411,53.04,-0.2747,-0.0892,0.1855,1015.4831,0.052453,-557.84977,-557.843043,-557.842099,-557.881536,24.359,-1137.0023823701,-1141.669166803,-1147.001110776,-1066.948532628 -gdb_132935,FC1=CNC(=N)NC1=O,3.19232,1.4015,0.97392,2.9325,65.53,-0.2254,-0.0409,0.1845,1083.0054,0.090853,-494.087322,-494.080019,-494.079075,-494.119272,27.675,-1358.08635325,-1365.057350731,-1372.168282719,-1267.900132261 -gdb_132936,FC1=CNC(=O)NC1=N,3.21506,1.40174,0.97615,3.6253,65.33,-0.2328,-0.0367,0.1961,1076.296,0.091292,-494.09778,-494.090573,-494.089629,-494.129604,27.364,-1364.648842372,-1371.680080717,-1378.791012705,-1274.383555249 -gdb_132937,c1c(c(=O)[nH]c(=O)[nH]1)F,3.20908,1.4042,0.97679,3.7995,59.94,-0.2473,-0.0484,0.199,1059.695,0.079008,-513.996136,-513.989108,-513.988164,-514.02785,26.3,-1313.137256071,-1319.392265783,-1325.910201766,-1229.540507091 -gdb_132938,FC1=COC(=N)NC1=N,3.22094,1.42579,0.98831,2.7179,66.45,-0.2473,-0.0429,0.2044,1072.8543,0.090385,-494.055698,-494.048448,-494.047504,-494.087757,27.359,-1338.242008634,-1345.246264092,-1352.35719608,-1248.124186126 -gdb_132939,FC1=COC(=N)NC1=O,3.21093,1.43002,0.98939,2.9779,60.95,-0.2543,-0.0549,0.1993,1055.8846,0.078017,-513.95313,-513.946025,-513.945081,-513.98509,26.385,-1286.150604017,-1292.357295536,-1298.875231519,-1202.708222251 -gdb_132940,FC1=COC(=N)OC1=O,3.23856,1.46326,1.00788,1.97,57.33,-0.2698,-0.0739,0.1959,1027.7075,0.064744,-533.816573,-533.809503,-533.808559,-533.848898,25.502,-1212.730795999,-1218.070897589,-1223.995837567,-1136.255019151 -gdb_132941,FC1=COC(=O)NC1=N,3.23867,1.42423,0.98922,2.5308,60.96,-0.261,-0.0509,0.2102,1051.6805,0.0785,-513.961887,-513.954899,-513.953955,-513.993652,26.075,-1291.6457003301,-1297.925810402,-1304.443746385,-1208.080954309 -gdb_132942,FC1=COC(=O)OC1=N,3.24337,1.45868,1.00616,1.7701,57.6,-0.2715,-0.0634,0.2082,1025.3851,0.064976,-533.823149,-533.816177,-533.815233,-533.855146,25.323,-1216.857295183,-1222.258892655,-1228.183832633,-1140.175695383 -gdb_132943,CC1=CNC=C(F)C1=N,2.36073,1.73858,1.00736,5.4365,77.9,-0.1923,-0.0059,0.1864,1110.1875,0.125348,-442.072522,-442.064517,-442.063573,-442.104824,30.7,-1633.736624243,-1642.9340236561,-1651.823943659,-1524.278974355 -gdb_132944,Cc1c[nH]cc(c1=O)F,2.37599,1.74279,1.01156,6.7422,72.34,-0.2151,-0.0186,0.1965,1092.2333,0.112988,-461.969004,-461.961111,-461.960167,-462.001371,29.693,-1581.049086076,-1589.4282137531,-1597.7251377511,-1478.369788406 -gdb_132945,CC1=COC=C(F)C1=N,2.37521,1.74954,1.0137,2.5355,72.71,-0.2233,-0.0297,0.1936,1090.213,0.112926,-461.936616,-461.928947,-461.928003,-461.96876,29.099,-1560.7253245841,-1569.2450142771,-1577.541938275,-1457.9060924071 -gdb_132946,Cc1cocc(c1=O)F,2.39264,1.75136,1.01749,4.0496,67.45,-0.247,-0.0446,0.2024,1072.8747,0.100331,-481.830498,-481.82284,-481.821896,-481.862789,28.33,-1506.4062630171,-1514.044302565,-1521.748230558,-1410.4168387961 -gdb_132947,NC1=CNC=C(F)C1=N,2.36888,1.78865,1.02019,5.0585,76.1,-0.1757,-0.005,0.1708,1071.5928,0.114493,-458.123671,-458.115909,-458.114965,-458.155533,30.564,-1517.22891074,-1525.689614587,-1533.986538585,-1413.872530859 -gdb_132948,c1c(c(=O)c(c[nH]1)F)N,2.38455,1.79424,1.02493,6.5291,70.54,-0.1935,-0.0182,0.1753,1053.2403,0.102314,-478.020198,-478.012652,-478.011708,-478.051943,29.398,-1464.569610478,-1472.277303525,-1479.981231518,-1367.877376177 -gdb_132949,NC1=COC=C(F)C1=N,2.38305,1.80134,1.02688,2.3115,70.84,-0.2022,-0.029,0.1732,1051.6166,0.102069,-477.986863,-477.97945,-477.978505,-478.018552,28.961,-1443.6515979631,-1451.4427497071,-1459.146050191,-1346.924223158 -gdb_132950,c1c(c(=O)c(co1)F)N,2.401,1.8046,1.03126,3.9596,65.63,-0.2184,-0.0442,0.1742,1033.8508,0.089597,-497.880789,-497.873464,-497.87252,-497.912474,28.083,-1389.360146792,-1396.317966584,-1403.428898572,-1299.367826084 -gdb_132951,OC1=CNC=C(F)C1=N,2.39113,1.76676,1.01603,6.5835,71.42,-0.1855,-0.0074,0.1782,1057.5862,0.101597,-477.989354,-477.981602,-477.980657,-478.021402,29.698,-1445.214722882,-1452.7931490751,-1460.496449559,-1348.712623808 -gdb_132952,FC1=CNC=C(F)C1=N,2.39575,1.72903,1.00425,6.3056,67.36,-0.2002,-0.017,0.1831,1040.618,0.089505,-502.014824,-502.007532,-502.006588,-502.046592,27.8,-1364.63754721,-1371.6160747991,-1378.727006787,-1274.732450253 -gdb_132953,FC1=COC=C(F)C1=N,2.40851,1.74307,1.01123,3.4611,62.47,-0.2325,-0.0424,0.1901,1020.473,0.077146,-521.876608,-521.869712,-521.868768,-521.908152,26.083,-1290.1767017611,-1296.5151701701,-1303.033106153,-1206.868606921 -gdb_132954,c1c(c(=O)c(co1)F)F,2.4278,1.74107,1.01394,4.5851,57.1,-0.2571,-0.0587,0.1984,1004.2561,0.064657,-541.769498,-541.762679,-541.761735,-541.801047,25.252,-1235.2351512661,-1240.7333851241,-1246.6583251021,-1158.6677581041 -gdb_132955,CN1C(=N)C=CN=C1F,2.39961,1.94586,1.08171,0.7118,71.76,-0.2214,-0.0349,0.1865,1029.9062,0.114395,-458.140507,-458.132963,-458.132019,-458.172754,28.218,-1527.793652264,-1536.391153073,-1544.688077071,-1424.678863348 -gdb_132956,CN1C(=N)C=NC=C1F,2.34269,1.94377,1.06936,1.3588,73.88,-0.2081,-0.0493,0.1589,1037.6441,0.113614,-458.118799,-458.111151,-458.110207,-458.151115,28.639,-1514.171686892,-1522.703926765,-1531.000850763,-1411.100196097 -gdb_132957,CN1C(=N)N=CN=C1F,2.47585,1.96361,1.10257,1.5718,67.16,-0.2423,-0.0519,0.1904,998.3413,0.102776,-474.198929,-474.191484,-474.190539,-474.231266,27.124,-1415.849811718,-1423.620255665,-1431.323556149,-1319.168872579 -gdb_132958,Cn1c(=O)cccc1F,2.34971,1.90457,1.05895,2.8809,72.11,-0.2162,-0.0362,0.18,1044.7668,0.112976,-461.982751,-461.975011,-461.974067,-462.015464,28.699,-1589.6754522991,-1598.150588853,-1606.447512851,-1487.2132727431 -gdb_132959,Cn1c(=O)ccnc1F,2.41517,1.94117,1.08355,0.9976,66.58,-0.2474,-0.0465,0.2009,1010.949,0.101871,-478.04529,-478.037807,-478.036863,-478.077639,27.34,-1480.3150663061,-1488.06229242,-1495.766220413,-1384.001847441 -gdb_132960,Cn1c(=O)cncc1F,2.36101,1.93725,1.07131,2.9612,68.56,-0.2308,-0.0604,0.1704,1018.7139,0.101074,-478.023085,-478.015434,-478.01449,-478.055925,27.738,-1466.381228961,-1474.023033563,-1481.726961556,-1370.376117015 -gdb_132961,Cn1c(=O)ncnc1F,2.4918,1.96038,1.10485,3.1895,61.97,-0.2754,-0.0641,0.2113,979.9061,0.089968,-494.100111,-494.092586,-494.091642,-494.133488,26.338,-1366.111565851,-1372.943256334,-1380.054188322,-1276.820800205 -gdb_132962,CN1C(F)=CC=NC1=N,2.41073,1.92501,1.07746,2.8952,73.11,-0.2122,-0.0426,0.1696,1031.6641,0.113886,-458.13177,-458.124132,-458.123187,-458.164184,28.48,-1522.311106131,-1530.849621094,-1539.145917583,-1419.301111218 -gdb_132963,Cn1c(ccnc1=O)F,2.42973,1.91899,1.0795,4.5704,67.69,-0.2399,-0.0538,0.186,1013.1098,0.101131,-478.034708,-478.027004,-478.02606,-478.068087,27.642,-1473.6747660681,-1481.283312693,-1488.987240686,-1378.007881473 -gdb_132964,Cn1cc(ccc1=O)F,3.2077,1.3396,0.95053,2.5872,72.39,-0.2118,-0.0455,0.1663,1137.205,0.112902,-461.974365,-461.96663,-461.965686,-462.006915,28.827,-1584.413161825,-1592.8914359241,-1601.188359922,-1481.848698302 -gdb_132965,CN1C=C(F)C=NC1=N,3.21532,1.37547,0.96913,2.9258,73.9,-0.2049,-0.0573,0.1476,1123.6488,0.113539,-458.119551,-458.11187,-458.110926,-458.151941,28.746,-1514.64357366,-1523.1551057361,-1531.4520297341,-1411.6185185311 -gdb_132966,Cn1cc(cnc1=O)F,3.26298,1.37381,0.9726,4.6923,68.31,-0.2319,-0.0658,0.166,1102.3346,0.101088,-478.022436,-478.014847,-478.013903,-478.054892,27.804,-1465.9739756201,-1473.65468578,-1481.3586137731,-1369.727900218 -gdb_132967,CN1C=C(F)N=CC1=N,3.25873,1.36814,0.96936,2.0864,74.48,-0.2016,-0.0617,0.1399,1123.9805,0.113359,-458.118374,-458.110723,-458.109779,-458.150662,28.783,-1513.904995567,-1522.435352913,-1530.732276911,-1410.81593452 -gdb_132968,Cn1cc(ncc1=O)F,3.28802,1.36971,0.97275,3.5031,68.86,-0.2249,-0.0702,0.1547,1102.3693,0.101031,-478.02283,-478.015234,-478.01429,-478.0554,27.799,-1466.221214166,-1473.8975317631,-1481.6014597561,-1370.04667479 -gdb_132969,CN1C=CC(=N)C(F)=C1,3.05622,1.36703,0.95074,6.0683,80.44,-0.1916,-0.0089,0.1827,1174.5209,0.12539,-442.061135,-442.053137,-442.052193,-442.093979,29.835,-1626.59117926,-1635.792971236,-1644.682891239,-1517.47363925 -gdb_132970,Cn1ccc(=O)c(c1)F,3.05038,1.37138,0.95194,7.4726,73.89,-0.215,-0.0203,0.1948,1154.826,0.112964,-461.957632,-461.949706,-461.948762,-461.990763,28.942,-1573.913053728,-1582.271473608,-1590.568397606,-1471.713172934 -gdb_132971,CN1C=NC(=N)C(F)=C1,3.06872,1.4109,0.97247,6.7645,75.72,-0.209,-0.0189,0.1901,1138.6124,0.11369,-458.116957,-458.109103,-458.108159,-458.149771,28.782,-1513.015815314,-1521.418788333,-1529.715712331,-1410.256824001 -gdb_132972,Cn1cc(c(=O)nc1)F,3.09856,1.40996,0.975,8.1413,69.09,-0.2358,-0.0308,0.205,1118.134,0.101344,-478.014024,-478.006314,-478.005369,-478.04675,27.864,-1460.695369912,-1468.300151483,-1476.003451967,-1364.61872194 -gdb_132973,CN1C=CC(=N)N=C1F,3.24634,1.42852,0.99824,5.8623,74.02,-0.214,-0.0188,0.1952,1112.2499,0.113644,-458.132002,-458.124014,-458.12307,-458.166301,28.669,-1522.456688219,-1530.775575032,-1539.07249903,-1420.629547771 -gdb_132974,Cn1ccc(=O)cc1F,3.23074,1.35589,0.96083,6.391,72.74,-0.22,-0.0149,0.2051,1138.2832,0.112941,-461.964885,-461.957031,-461.956087,-461.997744,28.878,-1578.464376505,-1586.867977033,-1595.164901031,-1476.093813263 -gdb_132975,Cn1ccc(=O)nc1F,3.28241,1.42093,0.99788,7.5185,67.68,-0.2418,-0.0307,0.211,1092.0716,0.101371,-478.029557,-478.021823,-478.020879,-478.062604,27.725,-1470.442467209,-1478.032188564,-1485.736116557,-1374.5672496261 -gdb_132976,CN1C=NC(=N)C=C1F,3.25564,1.3938,0.982,5.8255,74.61,-0.2107,-0.0206,0.1901,1124.146,0.113669,-458.123564,-458.11573,-458.114786,-458.156308,28.717,-1517.161767277,-1525.577290476,-1533.874214474,-1414.358850334 -gdb_132977,CN1C=NC(=N)N=C1F,3.29069,1.4597,1.01765,6.5432,69.37,-0.2354,-0.0359,0.1995,1079.4013,0.102023,-474.18525,-474.177523,-474.176579,-474.218217,27.57,-1407.266116107,-1414.859602516,-1422.563530509,-1310.980507638 -gdb_132978,Cn1cnc(=O)cc1F,3.27605,1.38931,0.98162,7.0955,68.14,-0.2379,-0.028,0.2099,1103.0623,0.101313,-478.02153,-478.013869,-478.012925,-478.054131,27.776,-1465.405452466,-1473.040981978,-1480.744909971,-1369.250365869 -gdb_132979,Cn1cnc(=O)nc1F,3.32714,1.45372,1.01819,7.9801,63.11,-0.26,-0.046,0.214,1059.1929,0.089655,-494.084573,-494.077001,-494.076057,-494.117487,26.665,-1356.361331009,-1363.163528569,-1370.274460557,-1266.780028696 -gdb_132980,Cn1ccc(cc1=O)F,3.33395,1.31994,0.95115,4.0026,71.91,-0.2203,-0.0349,0.1855,1140.1047,0.113034,-461.983534,-461.97582,-461.974876,-462.016067,28.757,-1590.1667918461,-1598.6582436341,-1606.9551676321,-1487.59166067 -gdb_132981,CN1C=CC(F)=NC1=N,3.34291,1.38365,0.98455,4.2733,72.86,-0.215,-0.0434,0.1716,1113.0483,0.114033,-458.141709,-458.13413,-458.133186,-458.173962,28.47,-1528.547918082,-1537.1234560761,-1545.420380074,-1425.43689422 -gdb_132982,Cn1ccc(nc1=O)F,3.38617,1.38673,0.98987,6.0029,67.39,-0.2442,-0.052,0.1922,1092.2961,0.101572,-478.044344,-478.036843,-478.035899,-478.076684,27.529,-1479.7214427921,-1487.457373744,-1495.161301737,-1383.402576346 -gdb_132983,CN1C=NC(F)=CC1=N,3.37853,1.35276,0.97179,1.9574,72.24,-0.2188,-0.0389,0.1799,1122.7236,0.114369,-458.140846,-458.133366,-458.132422,-458.172895,28.234,-1528.006377815,-1536.6440392001,-1544.940963198,-1424.767342117 -gdb_132984,Cn1cnc(cc1=O)F,3.40426,1.35702,0.97614,3.1347,67,-0.2463,-0.0472,0.1991,1101.9182,0.101828,-478.045511,-478.038044,-478.0371,-478.077785,27.382,-1480.453745795,-1488.211012053,-1495.914940046,-1384.093463755 -gdb_132985,CN1C=NC(F)=NC1=N,3.41399,1.42149,1.0099,3.7669,67.37,-0.2424,-0.0552,0.1872,1076.215,0.10287,-474.203778,-474.196435,-474.195491,-474.235858,27.043,-1418.892602859,-1426.727052724,-1434.430980717,-1322.050393907 -gdb_132986,Cn1cnc(nc1=O)F,3.45444,1.42452,1.01497,5.2499,62.19,-0.2772,-0.0646,0.2126,1056.0195,0.090266,-494.104884,-494.097572,-494.096628,-494.137133,26.215,-1369.106666308,-1376.072016208,-1383.1829481961,-1279.10807051 -gdb_132987,CN1C=CC=C(F)C1=N,2.43266,1.79555,1.03968,3.1504,77.58,-0.1919,-0.0271,0.1648,1081.2605,0.125616,-442.074335,-442.066612,-442.065668,-442.106494,29.641,-1634.8742980601,-1644.2486550111,-1653.138575014,-1525.326914385 -gdb_132988,Cn1cccc(c1=O)F,2.44837,1.80176,1.04466,4.7089,72.24,-0.2137,-0.0352,0.1785,1063.2008,0.113125,-461.976537,-461.968821,-461.967877,-462.008999,28.725,-1585.7761113731,-1594.266308143,-1602.5632321411,-1483.1564270581 -gdb_132989,CN1C=CN=C(F)C1=N,2.51481,1.81639,1.06157,3.4365,73.22,-0.2079,-0.0455,0.1624,1049.1011,0.11393,-458.128442,-458.120858,-458.119914,-458.160609,28.577,-1520.222756179,-1528.795156628,-1537.092080626,-1417.057766543 -gdb_132990,Cn1ccnc(c1=O)F,2.53219,1.82202,1.06661,5.0993,67.98,-0.2299,-0.0545,0.1754,1031.4075,0.101399,-478.028731,-478.021138,-478.020194,-478.061286,27.683,-1469.924144775,-1477.602344899,-1485.306272892,-1373.740192764 -gdb_132991,CN1C=NC=C(F)C1=N,2.46391,1.81716,1.05266,1.7996,72.39,-0.2173,-0.037,0.1802,1053.8198,0.114308,-458.129785,-458.122235,-458.121291,-458.161851,28.376,-1521.065500766,-1529.659236521,-1537.956160519,-1417.837132721 -gdb_132992,Cn1cncc(c1=O)F,2.4804,1.82142,1.05712,3.3731,67.34,-0.2404,-0.0462,0.1941,1036.3766,0.101738,-478.030373,-478.022831,-478.021886,-478.062667,27.531,-1470.954514553,-1478.664717636,-1486.36801812,-1374.606782693 -gdb_132993,CN=c1cc([nH]cn1)F,3.95831,1.10979,0.87142,4.6849,76.15,-0.2062,-0.0214,0.1848,1244.8638,0.112641,-458.120667,-458.112497,-458.111553,-458.153911,29.555,-1515.3438737041,-1523.5485538791,-1531.845477877,-1412.854711261 -gdb_132994,CN=C1C=C(F)OC=N1,4.1098,1.11326,0.88072,1.8932,71.43,-0.232,-0.0384,0.1937,1220.5578,0.100475,-477.991431,-477.983731,-477.982787,-478.024152,27.857,-1446.518059075,-1454.129115736,-1461.8330437291,-1350.438273558 -gdb_132995,CN=C1C=CNC(F)=C1,3.77123,1.09686,0.85426,4.7225,79.96,-0.1926,-0.0129,0.1796,1279.3687,0.124325,-442.062481,-442.054248,-442.053304,-442.095423,30.621,-1627.435806374,-1636.490133735,-1645.380053738,-1518.379762246 -gdb_132996,CN=c1cc[nH]c(n1)F,2.8995,1.34706,0.92499,4.7606,75.54,-0.2102,-0.0175,0.1927,1185.834,0.113011,-458.130408,-458.122336,-458.121392,-458.163595,29.339,-1521.456438873,-1529.7226149301,-1538.019538928,-1418.931508417 -gdb_132997,CN=c1ccoc(c1)F,3.91056,1.09942,0.8628,2.5886,74.99,-0.2195,-0.0319,0.1876,1255.2879,0.112067,-461.930506,-461.922599,-461.921654,-461.963673,28.863,-1556.891244594,-1565.261587145,-1573.557883634,-1454.713954124 -gdb_132998,CN=C1C=COC(F)=N1,3.01028,1.34306,0.93404,2.2569,70.82,-0.2379,-0.0324,0.2055,1162.8078,0.10074,-477.997669,-477.990011,-477.989067,-478.030432,27.667,-1450.432460217,-1458.069872256,-1465.773800249,-1354.379030078 -gdb_132999,CN=C1N=CNC(F)=N1,3.9562,1.17018,0.9081,5.7684,71.03,-0.2295,-0.0375,0.192,1191.9203,0.101121,-474.181956,-474.174007,-474.173063,-474.215259,28.304,-1405.199101461,-1412.653280872,-1420.357208865,-1309.124336016 -gdb_133000,CN=c1ncoc(n1)F,4.10361,1.1735,0.91768,3.4326,66.49,-0.2568,-0.0525,0.2043,1168.3631,0.08883,-494.051715,-494.044188,-494.043244,-494.084432,26.735,-1335.742640287,-1342.573075752,-1349.68400774,-1246.037718701 -gdb_133001,CN=c1cc[nH]cc1F,2.49787,1.542,0.95915,5.748,80.74,-0.189,-0.0094,0.1796,1167.3753,0.124804,-442.056002,-442.047904,-442.04696,-442.088641,30.438,-1623.370175563,-1632.5092166391,-1641.399136642,-1514.123996208 -gdb_133002,CN=c1ccocc1F,2.53268,1.53517,0.96157,3.2387,75.46,-0.2183,-0.0328,0.1854,1149.0142,0.112231,-461.920025,-461.912158,-461.911214,-461.952815,28.921,-1550.3143227651,-1558.709765676,-1567.006689674,-1447.900461402 -gdb_133003,CN=C1N=CNC=C1F,2.524,1.59064,0.98162,5.7171,76.8,-0.204,-0.0162,0.1879,1132.4967,0.113005,-458.114362,-458.106257,-458.105313,-458.147574,29.42,-1511.387429459,-1519.6328977191,-1527.929821717,-1408.878186728 -gdb_133004,CN=C1N=COC=C1F,2.55453,1.58551,0.98423,2.7915,71.75,-0.2325,-0.0356,0.1969,1114.1848,0.100573,-477.980934,-477.973194,-477.97225,-478.013702,27.942,-1439.931097102,-1447.517053403,-1455.220981396,-1343.880804508 -gdb_133005,CN=C1NC(F)=CC=C1,2.71431,1.3799,0.92013,2.0828,79.95,-0.1936,-0.0256,0.1679,1201.775,0.124657,-442.071367,-442.063475,-442.062531,-442.103769,30.073,-1633.011851348,-1642.280159278,-1651.170079281,-1523.61695236 -gdb_133006,CN=C1NC(F)=CC=N1,3.72456,1.16232,0.89074,2.6,76.17,-0.2066,-0.0454,0.1611,1225.0229,0.113019,-458.127749,-458.119788,-458.118843,-458.160849,28.987,-1519.787892442,-1528.1237219981,-1536.420018487,-1417.208368703 -gdb_133007,CN=C1NC(F)=CN=C1,3.6326,1.16048,0.88439,0.9792,76.87,-0.2059,-0.0545,0.1514,1230.5545,0.112872,-458.11307,-458.105163,-458.104219,-458.145831,29.098,-1510.576687831,-1518.946402873,-1527.243326871,-1407.784438541 -gdb_133008,CN=C1NC(F)=NC=C1,2.86855,1.37482,0.93487,1.5742,74.09,-0.2195,-0.0348,0.1847,1170.6294,0.113497,-458.134704,-458.126997,-458.126053,-458.167115,28.671,-1524.152217537,-1532.647434379,-1540.944358377,-1421.140340097 -gdb_133009,CN=C1NC(F)=NC=N1,3.95043,1.16908,0.90716,1.0503,70.04,-0.2347,-0.0546,0.1802,1191.1679,0.102019,-474.194593,-474.186908,-474.185964,-474.227367,27.54,-1413.128932694,-1420.748774481,-1428.452702474,-1316.722214988 -gdb_133010,CN=c1cccc(o1)F,2.69716,1.44953,0.94838,1.9548,76.14,-0.2106,-0.0427,0.1678,1162.614,0.111689,-461.941909,-461.93394,-461.932996,-461.975008,29.088,-1564.046729721,-1572.378166714,-1580.675090712,-1461.826768639 -gdb_133011,CN=C1OC(F)=CC=N1,2.75648,1.47582,0.96698,3.0452,71.7,-0.233,-0.062,0.1711,1128.4063,0.099569,-477.99273,-477.984791,-477.983847,-478.026064,28.313,-1447.333193266,-1454.794275276,-1462.498203269,-1351.638070766 -gdb_133012,CN=C1OC(F)=CN=C1,2.76558,1.4472,0.95569,1.2651,72.04,-0.229,-0.0667,0.1623,1138.8178,0.099831,-477.982934,-477.975048,-477.974104,-478.016272,28.087,-1441.186115102,-1448.680455089,-1456.384383082,-1345.4935026381 -gdb_133013,CN=c1ccnc(o1)F,2.84885,1.44227,0.96325,0.5329,70.51,-0.237,-0.0532,0.1838,1132.5279,0.100323,-478.003973,-477.996114,-477.99517,-478.037507,27.84,-1454.388276953,-1461.899559683,-1469.603487676,-1358.818656253 -gdb_133014,CN=C1OC(F)=NC=N1,2.91952,1.46779,0.98272,1.472,65.9,-0.2619,-0.0727,0.1892,1098.5873,0.088283,-494.057554,-494.049705,-494.04876,-494.091839,27.019,-1339.406665338,-1346.035042905,-1353.145347384,-1250.685677864 -gdb_133015,CN=C1NC=C(F)C=N1,5.01069,1.00839,0.84382,2.6837,76.59,-0.1989,-0.0597,0.1392,1277.9204,0.112852,-458.114285,-458.10624,-458.105296,-458.147559,29.2,-1511.339111266,-1519.622230066,-1527.919154064,-1408.868774093 -gdb_133016,CN=c1cnc(c[nH]1)F,4.96177,1.01182,0.84489,1.8989,77.24,-0.1986,-0.0665,0.1321,1275.6984,0.112902,-458.111497,-458.103593,-458.102648,-458.144293,29.113,-1509.589616174,-1517.961213743,-1526.257510232,-1406.819329699 -gdb_133017,CN=C1OC=C(F)C=C1,4.77211,1.03024,0.85179,1.2879,76.06,-0.2098,-0.054,0.1558,1266.2,0.111554,-461.929144,-461.921174,-461.920229,-461.962092,29.26,-1556.0365773361,-1564.3673868201,-1572.663683309,-1453.721862395 -gdb_133018,CN=C1OC=C(F)C=N1,4.90774,1.05625,0.8739,3.1073,71.67,-0.2291,-0.0757,0.1534,1225.8007,0.099453,-477.974471,-477.966567,-477.965623,-478.007677,28.409,-1435.875506435,-1443.3585512601,-1451.062479253,-1340.1000627831 -gdb_133019,CN=C1OC=C(F)N=C1,5.0303,1.04501,0.86993,1.9778,72.1,-0.226,-0.0784,0.1477,1230.7004,0.099768,-477.978019,-477.970182,-477.969237,-478.011079,28.166,-1438.1019083671,-1445.626996295,-1453.330296779,-1342.234848401 -gdb_133020,CN=C1NC=CC(F)=N1,2.85968,1.36377,0.92869,4.0071,75.33,-0.2077,-0.0454,0.1623,1182.2735,0.11344,-458.13742,-458.129512,-458.128568,-458.170483,28.853,-1525.8565319811,-1534.225619514,-1542.522543512,-1423.253790409 -gdb_133021,CN=c1cc(nc[nH]1)F,3.98592,1.12195,0.88038,3.7721,74.57,-0.2149,-0.0411,0.1738,1231.4444,0.113489,-458.132516,-458.124799,-458.123855,-458.16495,28.64,-1522.779227845,-1531.268169597,-1539.565093595,-1419.781783112 -gdb_133022,CN=C1NC=NC(F)=N1,3.03967,1.3582,0.94421,3.3946,69.69,-0.233,-0.0572,0.1758,1150.7179,0.102312,-474.198404,-474.190768,-474.189824,-474.231203,27.347,-1415.520369493,-1423.170959221,-1430.874887214,-1319.129339512 -gdb_133023,CN=C1OC=CC(F)=C1,3.8632,1.12671,0.87705,2.7267,75.58,-0.2122,-0.0444,0.1678,1237.614,0.111583,-461.937917,-461.929903,-461.928959,-461.971074,29.234,-1561.5417137931,-1569.8449128811,-1578.141836879,-1459.3581482331 -gdb_133024,CN=C1OC=CC(F)=N1,3.85424,1.19274,0.91605,4.5782,70.53,-0.2359,-0.0622,0.1737,1182.6063,0.09985,-477.997011,-477.989112,-477.988168,-478.030384,28.189,-1450.019559295,-1457.505741665,-1465.209669658,-1354.348909646 -gdb_133025,CN=c1cc(nco1)F,4.09986,1.13326,0.89278,1.8287,70.68,-0.2327,-0.058,0.1747,1204.6556,0.100181,-478.000826,-477.992942,-477.991998,-478.034288,27.967,-1452.4135061301,-1459.9091011351,-1467.6130291281,-1356.798704782 -gdb_133026,CN=C1OC=NC(F)=N1,4.05258,1.18943,0.92478,3.6441,66.05,-0.2581,-0.0743,0.1838,1160.1118,0.088517,-494.058377,-494.0506,-494.049656,-494.092033,26.965,-1339.923105245,-1346.59666346,-1353.707595448,-1250.80741461 -gdb_133027,CN=c1c(ccc[nH]1)F,2.46421,1.60685,0.97862,4.2181,80.19,-0.1913,-0.0262,0.1651,1149.584,0.124867,-442.065564,-442.057658,-442.056714,-442.097955,30.029,-1629.370416621,-1638.6299394251,-1647.519859428,-1519.968615034 -gdb_133028,CN=c1c(ncc[nH]1)F,3.08531,1.50701,1.0189,2.9883,76.47,-0.2023,-0.0478,0.1545,1099.5117,0.113183,-458.119719,-458.111802,-458.110857,-458.152586,29.082,-1514.748995172,-1523.112435124,-1531.408731613,-1412.023261836 -gdb_133029,CN=c1c(cnc[nH]1)F,2.52061,1.60251,0.98576,3.5852,74.99,-0.2146,-0.0366,0.178,1124.5478,0.113467,-458.119798,-458.11204,-458.111096,-458.152197,28.755,-1514.798568383,-1523.261782266,-1531.558706264,-1411.779160835 -gdb_133030,CN=C1OC=CC=C1F,2.46208,1.64788,0.99325,3.3367,76.01,-0.2103,-0.0442,0.1661,1123.4024,0.111761,-461.932101,-461.924108,-461.923164,-461.965193,29.115,-1557.892121449,-1566.2084982261,-1574.505422224,-1455.667767804 -gdb_133031,CN=C1OC=CN=C1F,2.56882,1.6578,1.01391,3.3991,71.03,-0.2312,-0.0629,0.1684,1090.0215,0.100108,-477.985836,-477.97797,-477.977026,-478.019134,28.029,-1443.00714622,-1450.514036387,-1458.21796438,-1347.289433396 -gdb_133032,CN=C1OC=NC=C1F,2.51667,1.64323,1.00031,1.8798,70.97,-0.2335,-0.0558,0.1777,1098.9762,0.100151,-477.988124,-477.980152,-477.979208,-478.022209,28.027,-1444.4428868121,-1451.883261025,-1459.5871890181,-1349.219023571 -gdb_133033,CCc1ccc(cc1)F,4.45194,0.92572,0.82191,1.5845,82.39,-0.233,-0.0069,0.226,1390.583,0.148219,-409.993025,-409.984891,-409.983947,-410.02645,30.907,-1881.0598839581,-1891.9546952161,-1902.030607229,-1759.5521787431 -gdb_133034,CCc1ccc(nc1)F,4.59688,0.94876,0.84231,3.3278,77.91,-0.2487,-0.0292,0.2195,1348.6343,0.136823,-426.048525,-426.040566,-426.039621,-426.081821,29.693,-1767.282462114,-1777.3979071941,-1786.8801956931,-1652.071182205 -gdb_133035,CCc1cnc(cn1)F,4.72359,0.98154,0.86406,1.8129,74.46,-0.2614,-0.0555,0.206,1303.0733,0.124877,-442.093558,-442.085728,-442.084784,-442.126783,28.795,-1646.936903567,-1656.2441170551,-1665.1340370581,-1538.058444486 -gdb_133036,CCc1cnc(nc1)F,4.71214,0.97146,0.86632,4.0485,73.17,-0.2632,-0.05,0.2132,1306.8447,0.125287,-442.101657,-442.093839,-442.092895,-442.134966,28.544,-1652.019098958,-1661.3338425541,-1670.2237625571,-1543.1933506331 -gdb_133037,CCc1ccc(cn1)F,4.54572,0.96215,0.84485,1.7605,78.49,-0.2474,-0.0298,0.2176,1341.596,0.136582,-426.04129,-426.033301,-426.032357,-426.074655,29.863,-1762.742434499,-1772.8390543091,-1782.321970317,-1647.574452711 -gdb_133038,CCc1ncc(cn1)F,4.65229,0.98513,0.87671,0.3266,74.04,-0.2519,-0.048,0.2038,1294.6926,0.124792,-442.090868,-442.08296,-442.082016,-442.124506,28.911,-1645.248904357,-1654.5071721431,-1663.397092146,-1536.629606493 -gdb_133039,CCc1cnc(cn1)F,4.72358,0.98154,0.86406,1.8129,74.46,-0.2614,-0.0555,0.206,1303.0727,0.124877,-442.093558,-442.085728,-442.084784,-442.126783,28.795,-1646.936903567,-1656.2441170551,-1665.134037058,-1538.058444486 -gdb_133040,CNc1ccc(cc1)F,4.83486,0.95075,0.80031,2.9564,80.99,-0.1915,-0.0016,0.1899,1363.2912,0.1369,-426.035368,-426.02733,-426.026385,-426.06795,30.861,-1759.026326201,-1769.0921980701,-1778.574486569,-1643.367004866 -gdb_133041,CNc1ccc(nc1)F,4.89852,0.9832,0.82468,4.5182,76.71,-0.2048,-0.0234,0.1814,1316.5452,0.125496,-442.090162,-442.082308,-442.081364,-442.122651,29.65,-1644.805883003,-1654.098036275,-1662.987956278,-1535.465577298 -gdb_133042,CNc1cnc(cn1)F,5.10205,1.00553,0.8456,3.562,73.74,-0.2131,-0.0453,0.1678,1276.005,0.113483,-458.142539,-458.134691,-458.133747,-458.175262,28.813,-1529.068750552,-1537.475488625,-1545.7724126231,-1426.25265592 -gdb_133043,CNc1cnc(nc1)F,5.13879,1.00101,0.84394,5.3988,72.22,-0.2186,-0.0441,0.1745,1277.9429,0.113827,-458.143059,-458.135321,-458.134377,-458.175583,28.545,-1529.395055232,-1537.870819295,-1546.167743293,-1426.454086309 -gdb_133044,CNc1ccc(cn1)F,5.02661,0.97496,0.82232,2.7811,77.46,-0.201,-0.0205,0.1804,1319.7644,0.125269,-442.09097,-442.082994,-442.08205,-442.123704,29.82,-1645.312910275,-1654.528507449,-1663.418427452,-1536.126344275 -gdb_133045,CNc1ncc(cn1)F,5.08121,1.01702,0.85222,1.5605,73.22,-0.2136,-0.0375,0.1761,1266.8259,0.113493,-458.147281,-458.139223,-458.138279,-458.180586,28.92,-1532.04439823,-1540.3193594131,-1548.616283411,-1429.593513836 -gdb_133046,CNc1cnc(cn1)F,5.10205,1.00553,0.8456,3.562,73.74,-0.2131,-0.0453,0.1678,1276.005,0.113483,-458.142539,-458.134691,-458.133747,-458.175262,28.813,-1529.068750552,-1537.475488625,-1545.772412623,-1426.25265592 -gdb_133047,COc1ccc(cc1)F,4.92206,0.97081,0.81508,2.1461,76.01,-0.2142,-0.0083,0.2058,1321.3447,0.124565,-445.909974,-445.902275,-445.901331,-445.942398,29.319,-1692.61140115,-1702.001445826,-1710.8913658291,-1583.5904975261 -gdb_133048,COc1ccc(nc1)F,4.98954,1.00399,0.84028,3.0631,71.69,-0.2298,-0.0304,0.1994,1275.0719,0.11317,-461.964106,-461.956592,-461.955648,-461.99644,28.098,-1577.9755469941,-1586.5925005821,-1594.8894245801,-1475.2755415271 -gdb_133049,COc1cnc(cn1)F,5.19331,1.03681,0.86899,2.5038,68.4,-0.24,-0.0543,0.1857,1226.0724,0.101282,-478.017874,-478.010433,-478.009488,-478.050188,27.158,-1463.1112795621,-1470.884861054,-1478.588161538,-1366.776097882 -gdb_133050,COc1cnc(nc1)F,5.22633,1.02338,0.8605,4.4528,67.18,-0.2464,-0.052,0.1944,1236.5921,0.101549,-478.015565,-478.008188,-478.007244,-478.047886,26.972,-1461.662361281,-1469.4761033491,-1477.1800313421,-1365.331572164 -gdb_133051,COc1ccc(cn1)F,4.94417,1.01919,0.84951,0.9347,72.17,-0.2269,-0.0287,0.1982,1263.1762,0.113091,-461.967614,-461.960031,-461.959087,-461.999946,28.203,-1580.1768485661,-1588.750504033,-1597.047428031,-1477.4755880811 -gdb_133052,COc1ncc(cn1)F,5.13492,1.04641,0.87405,1.4192,67.75,-0.2466,-0.0498,0.1967,1220.4456,0.101448,-478.017535,-478.010104,-478.00916,-478.049787,27.123,-1462.8985540111,-1470.678410593,-1478.382338586,-1366.524466773 -gdb_133053,COc1cnc(cn1)F,5.19331,1.03681,0.86899,2.5038,68.4,-0.24,-0.0543,0.1857,1226.0724,0.101282,-478.017874,-478.010433,-478.009488,-478.050188,27.158,-1463.1112795621,-1470.884861054,-1478.588161538,-1366.776097882 -gdb_133054,c1cc(ccc1CO)F,4.75026,0.93778,0.79232,2.691,75.09,-0.2319,-0.0057,0.2262,1344.1075,0.124605,-445.912031,-445.904088,-445.903144,-445.945277,29.695,-1693.9021871631,-1703.139119643,-1712.029039646,-1585.397095937 -gdb_133055,c1cc(ncc1CO)F,4.81508,0.97152,0.81527,4.5735,70.62,-0.2468,-0.028,0.2188,1297.7488,0.113178,-461.966619,-461.958813,-461.957869,-461.999972,28.511,-1579.552477111,-1587.9861980711,-1596.2831220691,-1477.491903315 -gdb_133056,c1c(ncc(n1)F)CO,4.99489,0.99675,0.83526,2.9916,67.01,-0.2592,-0.054,0.2052,1255.9082,0.101156,-478.012436,-478.004761,-478.003817,-478.045427,27.677,-1459.69888562,-1467.325630006,-1475.029557999,-1363.7885275331 -gdb_133057,c1c(cnc(n1)F)CO,5.03169,0.98895,0.83746,5.022,65.94,-0.2622,-0.0491,0.2132,1256.9758,0.101656,-478.019753,-478.012121,-478.011177,-478.053023,27.321,-1464.290368973,-1471.944096246,-1479.648024239,-1368.555085897 -gdb_133058,c1cc(ncc1F)CO,4.93337,0.96484,0.81109,1.8002,70.94,-0.2448,-0.0281,0.2167,1300.4552,0.112897,-461.961221,-461.953393,-461.952449,-461.994286,28.733,-1576.1651835291,-1584.585099291,-1592.882023289,-1473.923887141 -gdb_133059,c1c(cnc(n1)CO)F,4.95485,1.00885,0.84255,2.6139,66.89,-0.2584,-0.0624,0.1959,1243.514,0.101268,-478.013354,-478.00582,-478.004876,-478.046134,27.476,-1460.274938882,-1467.9901620371,-1475.6940900301,-1364.232176396 -gdb_133060,c1c(ncc(n1)F)CO,4.99489,0.99675,0.83526,2.9916,67.01,-0.2592,-0.054,0.2052,1255.9083,0.101156,-478.012436,-478.004761,-478.003817,-478.045427,27.677,-1459.69888562,-1467.325630006,-1475.029557999,-1363.7885275331 -gdb_133061,CCc1cccc(c1)F,2.92824,1.13324,0.87454,1.4938,82.31,-0.2377,-0.006,0.2317,1321.427,0.148276,-409.993587,-409.985478,-409.984534,-410.026934,30.906,-1881.4125440161,-1892.3230429991,-1902.398955012,-1759.8558930991 -gdb_133062,CCc1cccc(n1)F,2.78465,1.2613,0.92152,2.6817,78.27,-0.25,-0.0279,0.222,1250.8385,0.136765,-426.052093,-426.04416,-426.043216,-426.085316,29.756,-1769.5214142261,-1779.6531745401,-1789.136090548,-1654.2643261601 -gdb_133063,CCc1ccnc(c1)F,3.13884,1.12705,0.88916,3.5134,77.56,-0.255,-0.0267,0.2283,1288.8003,0.136805,-426.049873,-426.041884,-426.04094,-426.083675,29.689,-1768.128344246,-1778.2249640561,-1787.707880064,-1653.2345838911 -gdb_133064,CCc1ccnc(n1)F,2.94682,1.26036,0.93864,3.6673,73.29,-0.2631,-0.0476,0.2156,1217.3842,0.125269,-442.106343,-442.098548,-442.097603,-442.139623,28.561,-1654.959606132,-1664.2887824351,-1673.178074929,-1546.115660046 -gdb_133065,CCc1cc(cnc1)F,2.98984,1.14506,0.88569,2.3535,78.12,-0.2507,-0.0289,0.2218,1291.4044,0.136736,-426.03911,-426.031137,-426.030193,-426.072393,29.791,-1761.374464879,-1771.4811248331,-1780.964040841,-1646.155027353 -gdb_133066,CCc1cncc(n1)F,2.85659,1.26473,0.93032,1.5254,74.52,-0.2612,-0.0542,0.2069,1224.7584,0.124894,-442.094464,-442.086635,-442.085691,-442.127666,28.799,-1647.5054267211,-1656.8132677181,-1665.703187721,-1538.612534933 -gdb_133067,CCc1cc(ccn1)F,3.29756,1.10898,0.88315,0.5023,78.17,-0.2575,-0.0171,0.2404,1292.8659,0.136707,-426.044951,-426.036986,-426.036042,-426.078278,29.807,-1765.0397449481,-1775.1514249741,-1784.634340982,-1649.8479178181 -gdb_133068,CCc1nccc(n1)F,2.92906,1.26309,0.94387,1.3121,73.57,-0.2624,-0.0387,0.2237,1214.9833,0.125065,-442.104988,-442.097126,-442.096182,-442.138655,28.727,-1654.109331437,-1663.3964646371,-1672.28638464,-1545.5082313341 -gdb_133069,CCc1cc(ncn1)F,3.50943,1.1135,0.8996,2.4486,73.23,-0.2662,-0.0368,0.2294,1258.2548,0.125263,-442.104298,-442.096486,-442.095542,-442.137516,28.64,-1653.676350227,-1662.9948588771,-1671.88477888,-1544.793498583 -gdb_133070,CCc1ncnc(n1)F,3.23098,1.22996,0.96046,1.9212,68.46,-0.2829,-0.0574,0.2255,1186.5613,0.113614,-458.162131,-458.154386,-458.153442,-458.196195,27.535,-1541.36290688,-1549.83427838,-1558.131202378,-1439.388301817 -gdb_133071,CNc1cccc(c1)F,3.60458,1.08023,0.83713,2.7282,81.13,-0.1978,0.0062,0.2041,1316.7998,0.136846,-426.038208,-426.030118,-426.029174,-426.07084,31,-1760.8084517611,-1770.8416931621,-1780.32460917,-1645.180505876 -gdb_133072,CNc1cccc(n1)F,3.57577,1.14829,0.87452,3.2548,77.43,-0.2056,-0.0103,0.1953,1258.9535,0.125331,-442.104376,-442.096334,-442.09539,-442.13738,29.848,-1653.7252959291,-1662.8994775091,-1671.789397512,-1544.7081573591 -gdb_133073,CNc1ccnc(c1)F,3.83771,1.08457,0.85064,5.2394,76.34,-0.2211,-0.0062,0.2149,1283.0635,0.125421,-442.098357,-442.090289,-442.089345,-442.131276,29.875,-1649.948319258,-1659.106185604,-1667.996105607,-1540.877842423 -gdb_133074,CNc1ccnc(n1)F,3.79799,1.15368,0.88985,5.2781,72.08,-0.2328,-0.023,0.2098,1224.8805,0.114145,-458.163157,-458.155308,-458.154364,-458.196071,28.477,-1542.006731114,-1550.412841678,-1558.709765676,-1439.310490701 -gdb_133075,CNc1cc(cnc1)F,3.7182,1.09148,0.8497,3.8002,77.28,-0.2094,-0.0175,0.1919,1284.8074,0.125285,-442.083122,-442.075163,-442.074219,-442.115719,29.884,-1640.388219643,-1649.61448447,-1658.5044044731,-1531.11568491 -gdb_133076,CNc1cncc(n1)F,3.67936,1.15895,0.8864,3.4182,74.04,-0.2171,-0.0363,0.1808,1228.9043,0.113339,-458.146727,-458.138692,-458.137748,-458.180255,28.946,-1531.696758244,-1539.986152134,-1548.283076132,-1429.385808357 -gdb_133077,CNc1cc(ccn1)F,2.8943,1.26807,0.88734,1.9367,77.2,-0.2082,-0.0063,0.2019,1238.3075,0.125265,-442.097412,-442.089366,-442.088422,-442.130388,29.872,-1649.355323253,-1658.526994797,-1667.4169148,-1540.320614431 -gdb_133078,CNc1nccc(n1)F,3.80958,1.16878,0.8994,1.6061,72.77,-0.2225,-0.0231,0.1994,1214.5656,0.113796,-458.164394,-458.156318,-458.155374,-458.198401,28.722,-1542.782959747,-1551.046625768,-1559.343549766,-1440.772586671 -gdb_133079,CNc1cc(ncn1)F,3.07861,1.26627,0.90233,4.4446,71.91,-0.2333,-0.0152,0.218,1205.2382,0.114062,-458.160696,-458.152801,-458.151857,-458.193698,28.59,-1540.462431465,-1548.839676615,-1557.136600613,-1437.821411844 -gdb_133080,CNc1ncnc(n1)F,4.04535,1.17677,0.91681,3.8442,67.31,-0.2519,-0.0352,0.2166,1180.0059,0.102716,-474.225747,-474.217914,-474.21697,-474.259629,27.27,-1432.67834808,-1440.205318535,-1447.909246528,-1336.966910346 -gdb_133081,COc1cccc(c1)F,3.63095,1.10928,0.85431,2.594,75.99,-0.2236,-0.0019,0.2217,1275.488,0.124609,-445.911906,-445.904227,-445.903283,-445.944258,29.333,-1693.8237485381,-1703.2263433941,-1712.116263397,-1584.7576642661 -gdb_133082,COc1cccc(n1)F,2.79112,1.40708,0.94101,1.4473,72.06,-0.2308,-0.0187,0.2121,1164.3145,0.113325,-461.979567,-461.972047,-461.971103,-462.011827,28.058,-1587.6774636431,-1596.2906521771,-1604.587576175,-1484.93102251 -gdb_133083,COc1ccnc(c1)F,3.85583,1.1162,0.87043,4.3516,71.25,-0.2543,-0.0181,0.2361,1239.9596,0.113327,-461.969743,-461.962248,-461.961303,-462.001996,28.034,-1581.5128152271,-1590.141691486,-1598.437987975,-1478.761981531 -gdb_133084,COc1ccnc(n1)F,2.95426,1.40545,0.95811,3.0376,67,-0.2602,-0.0329,0.2273,1131.5289,0.101967,-478.036204,-478.028847,-478.027903,-478.068414,26.811,-1474.6135195321,-1482.43981178,-1490.143739773,-1378.213076916 -gdb_133085,COc1cc(cnc1)F,3.74032,1.12113,0.86734,2.4803,72.04,-0.2364,-0.0265,0.2099,1243.7809,0.113049,-461.956144,-461.948603,-461.947659,-461.988452,28.209,-1572.9793203361,-1581.579331181,-1589.876255179,-1470.262999635 -gdb_133086,COc1cncc(n1)F,2.8616,1.40909,0.94982,1.702,68.5,-0.2437,-0.0461,0.1976,1139.0954,0.101401,-478.020693,-478.013274,-478.01233,-478.052952,27.112,-1464.8802274331,-1472.6676141231,-1480.3715421161,-1368.5105327581 -gdb_133087,COc1cc(ccn1)F,3.88074,1.13124,0.88076,0.7637,71.92,-0.2376,-0.0172,0.2204,1228.5431,0.11322,-461.972715,-461.965152,-461.964208,-462.005019,28.147,-1583.3777719751,-1591.9639776221,-1600.26090162,-1480.658941238 -gdb_133088,COc1nccc(n1)F,3.86789,1.2026,0.9227,2.6006,67.33,-0.2574,-0.0366,0.2208,1171.3764,0.101822,-478.033631,-478.026266,-478.025322,-478.065801,26.897,-1472.9989388751,-1480.820211051,-1488.524139044,-1376.573395899 -gdb_133089,COc1cc(ncn1)F,4.12614,1.14019,0.89838,2.718,67.03,-0.2643,-0.0303,0.234,1193.0903,0.101876,-478.033278,-478.025872,-478.024927,-478.065547,26.913,-1472.777428198,-1480.572972505,-1488.276272989,-1376.414008613 -gdb_133090,COc1ncnc(n1)F,4.10786,1.21113,0.94091,3.2132,62.2,-0.2866,-0.0507,0.2359,1137.266,0.090483,-494.09256,-494.085339,-494.084395,-494.124714,25.661,-1361.373245392,-1368.395698611,-1375.506630599,-1271.315036239 -gdb_133091,c1cc(cc(c1)F)CO,3.53627,1.05171,0.82631,0.8011,74.74,-0.2421,-0.0127,0.2294,1300.3332,0.124987,-445.914131,-445.90636,-445.905416,-445.946952,29.499,-1695.2199560631,-1704.5648200911,-1713.4547400941,-1586.4481735121 -gdb_133092,c1cc(nc(c1)F)CO,3.60322,1.11921,0.85852,2.0974,70.73,-0.2481,-0.0269,0.2212,1243.0182,0.113078,-461.971683,-461.963921,-461.962977,-462.004548,28.622,-1582.7301826871,-1591.1915140431,-1599.488438041,-1480.3633844991 -gdb_133093,c1cnc(cc1CO)F,3.77299,1.05553,0.83834,2.5227,69.99,-0.2593,-0.0334,0.2259,1267.3175,0.113557,-461.969609,-461.962018,-461.961074,-462.002295,28.279,-1581.4287290211,-1589.9973644161,-1598.2942884141,-1478.9496067221 -gdb_133094,c1cnc(nc1CO)F,3.82007,1.12621,0.87452,3.8865,65.86,-0.2642,-0.0469,0.2174,1208.1976,0.101522,-478.02583,-478.018226,-478.017282,-478.058593,27.443,-1468.103741166,-1475.7750386911,-1483.478966684,-1372.050311027 -gdb_133095,c1c(cncc1F)CO,3.65042,1.06199,0.83797,2.1074,70.58,-0.2538,-0.0348,0.2191,1269.3654,0.11341,-461.958388,-461.950743,-461.949799,-461.99121,28.4,-1574.3874505321,-1582.922200441,-1591.219124439,-1471.9936694571 -gdb_133096,c1c(nc(cn1)F)CO,3.69977,1.13182,0.87139,2.2634,67.05,-0.2599,-0.0534,0.2065,1212.2068,0.101148,-478.012929,-478.005261,-478.004317,-478.045834,27.687,-1460.008247557,-1467.639384506,-1475.343312499,-1364.0439236961 -gdb_133097,c1cnc(cc1F)CO,2.82783,1.26439,0.87851,1.1108,70.66,-0.2565,-0.0159,0.2406,1219.9503,0.112971,-461.964962,-461.957157,-461.956213,-461.997971,28.688,-1578.5126946981,-1586.9470431671,-1595.243967165,-1476.2362578061 -gdb_133098,c1cnc(nc1F)CO,2.79004,1.38397,0.93041,3.3788,66.42,-0.2613,-0.0496,0.2117,1149.1929,0.101507,-478.027069,-478.019559,-478.018615,-478.059951,27.306,-1468.881224817,-1476.6115081881,-1484.315436181,-1372.902468249 -gdb_133099,c1c(ncnc1F)CO,3.00652,1.26198,0.89382,3.3736,65.81,-0.2678,-0.0349,0.2329,1186.5103,0.101494,-478.024074,-478.016444,-478.0155,-478.056881,27.521,-1467.001835362,-1474.656817653,-1482.360745646,-1370.976015619 -gdb_133100,c1nc(nc(n1)F)CO,2.96248,1.37721,0.94563,1.4971,61.5,-0.2764,-0.0682,0.2082,1118.1419,0.089911,-494.083326,-494.07593,-494.074986,-494.116176,26.199,-1355.578827286,-1362.4914664301,-1369.6023984181,-1265.957364397 -gdb_133101,CCc1ccccc1F,2.71028,1.41382,1.00069,1.0132,82.08,-0.2367,-0.0041,0.2326,1191.7977,0.148429,-409.994391,-409.986329,-409.985384,-410.027295,30.866,-1881.9170612521,-1892.8570531581,-1902.932337662,-1760.0824238481 -gdb_133102,CCc1cccnc1F,2.79081,1.44368,1.02515,2.9081,77.73,-0.2498,-0.0258,0.224,1154.613,0.137069,-426.050028,-426.042166,-426.041221,-426.082763,29.617,-1768.2256081411,-1778.4019215941,-1787.884210093,-1652.6622956831 -gdb_133103,CCc1ccncc1F,2.77645,1.41518,1.01006,2.3553,77.57,-0.2538,-0.0264,0.2274,1164.3369,0.136927,-426.040653,-426.032723,-426.031779,-426.073552,29.714,-1762.3427112661,-1772.4763541071,-1781.959270115,-1646.8823102841 -gdb_133104,CCc1cnccc1F,2.73469,1.43034,1.01054,1.2736,77.57,-0.2572,-0.017,0.2402,1163.5803,0.137013,-426.042876,-426.034962,-426.034018,-426.075705,29.677,-1763.737663773,-1773.8813467581,-1783.364262766,-1648.2333371611 -gdb_133105,CCc1cncnc1F,2.8181,1.45864,1.03463,2.3586,72.9,-0.2656,-0.038,0.2276,1127.5917,0.125509,-442.101357,-442.0936,-442.092656,-442.134094,28.553,-1651.830846258,-1661.183867903,-1670.073787906,-1542.6461627851 -gdb_133106,CCc1c(cccn1)F,2.67648,1.47359,1.02754,1.3458,78.27,-0.2482,-0.0263,0.2219,1153.7266,0.136703,-426.042554,-426.034574,-426.03363,-426.075868,29.826,-1763.535605875,-1773.6378732661,-1783.120789274,-1648.3356211281 -gdb_133107,CCc1c(nccn1)F,2.77206,1.49957,1.0512,1.0703,74.32,-0.261,-0.0514,0.2096,1117.9177,0.125031,-442.094993,-442.087202,-442.086258,-442.127961,28.739,-1647.837378982,-1657.169065321,-1666.058985324,-1538.7976500881 -gdb_133108,CCc1c(cncn1)F,2.72545,1.47799,1.0371,1.4917,73.43,-0.2538,-0.0451,0.2088,1127.0638,0.125086,-442.091684,-442.083792,-442.082848,-442.125187,28.794,-1645.760951701,-1655.0292596311,-1663.919179634,-1537.056940122 -gdb_133109,CNc1ccccc1F,2.52666,1.51112,0.95372,1.557,81.04,-0.1944,0.0092,0.2036,1190.3377,0.137046,-426.037247,-426.029197,-426.028252,-426.069811,30.847,-1760.205415612,-1770.2637573731,-1779.746045872,-1644.5347991151 -gdb_133110,CNc1cccnc1F,2.62462,1.52787,0.97362,3.5966,76.95,-0.2053,-0.0117,0.1936,1155.384,0.125604,-442.093682,-442.085794,-442.08485,-442.126202,29.652,-1647.014714683,-1656.2855326491,-1665.175452652,-1537.693861757 -gdb_133111,CNc1ccncc1F,2.59243,1.50556,0.95916,3.9598,76.48,-0.2164,-0.0017,0.2147,1165.5349,0.125523,-442.087382,-442.079338,-442.078394,-442.120173,29.815,-1643.061407983,-1652.2343345451,-1661.124254548,-1533.910609996 -gdb_133112,CNc1cnccc1F,2.52475,1.54321,0.96584,2.5163,76.79,-0.2078,-0.0097,0.198,1160.2098,0.125581,-442.084706,-442.076798,-442.075854,-442.117245,29.669,-1641.382193899,-1650.640461685,-1659.530381688,-1532.073263644 -gdb_133113,CNc1cncnc1F,2.62798,1.55699,0.98556,3.7674,72.35,-0.22,-0.0274,0.1925,1126.2837,0.114002,-458.144051,-458.136265,-458.135321,-458.176579,28.605,-1530.01754416,-1538.463187791,-1546.760111789,-1427.079085273 -gdb_133114,CNc1c(cccn1)F,2.53312,1.58139,0.98068,0.85,77.53,-0.2031,-0.0103,0.1928,1148.7404,0.125364,-442.093815,-442.085724,-442.084779,-442.126739,29.886,-1647.09817338,-1656.2416070191,-1665.130899513,-1538.03083409 -gdb_133115,CNc1c(nccn1)F,2.63419,1.59313,0.99951,2.2099,73.66,-0.2153,-0.0328,0.1826,1116.0191,0.113592,-458.147628,-458.139633,-458.138689,-458.180647,28.894,-1532.262143853,-1540.576638103,-1548.873562101,-1429.631791885 -gdb_133116,CNc1c(cncn1)F,2.58952,1.57973,0.9875,3.1887,72.49,-0.2266,-0.0198,0.2068,1123.4999,0.113844,-458.147055,-458.138971,-458.138027,-458.180444,28.827,-1531.902581196,-1540.1612271451,-1548.458151143,-1429.504407558 -gdb_133117,COc1ccccc1F,2.53632,1.56229,0.97277,2.1875,76.08,-0.2183,0.002,0.2203,1154.61,0.124719,-445.906529,-445.898845,-445.897901,-445.938833,29.276,-1690.4496326451,-1699.849089956,-1708.739009959,-1581.353427941 -gdb_133118,COc1cccnc1F,2.63282,1.58132,0.9942,4.2028,71.9,-0.2304,-0.0201,0.2103,1119.3783,0.113316,-461.96185,-461.954357,-461.953413,-461.994065,28.03,-1576.5598866901,-1585.190017967,-1593.486941965,-1473.7852076521 -gdb_133119,COc1ccncc1F,2.59722,1.56024,0.9808,3.4199,71.57,-0.2431,-0.0135,0.2297,1128.1887,0.113349,-461.954696,-461.947168,-461.946224,-461.986916,28.061,-1572.0706873041,-1580.678855766,-1588.975779764,-1469.299145811 -gdb_133120,COc1cnccc1F,2.53524,1.59603,0.98559,1.2714,71.77,-0.2357,-0.0176,0.2182,1124.5567,0.113299,-461.953675,-461.946145,-461.945201,-461.985937,28.072,-1571.430000615,-1580.0369140591,-1588.333838057,-1468.6848145 -gdb_133121,COc1cncnc1F,2.63677,1.6123,1.00695,3.329,67.24,-0.2499,-0.036,0.2138,1090.2589,0.101773,-478.01192,-478.004544,-478.0036,-478.04412,26.953,-1459.375090976,-1467.1894605531,-1474.8933885461,-1362.9683732701 -gdb_133122,COc1c(cccn1)F,2.5398,1.64223,1.00364,1.1555,72.34,-0.229,-0.0197,0.2093,1111.1039,0.113247,-461.965711,-461.958116,-461.957172,-461.998026,28.153,-1578.9826989391,-1587.5488242981,-1595.845748296,-1476.2707708011 -gdb_133123,COc1c(nccn1)F,2.64236,1.655,1.02419,2.4902,68.43,-0.2428,-0.0437,0.1991,1078.1631,0.101505,-478.017885,-478.010447,-478.009502,-478.050146,27.096,-1463.118182161,-1470.8936461801,-1478.596946664,-1366.749742504 -gdb_133124,COc1c(cncn1)F,2.59412,1.64254,1.01215,1.7008,67.53,-0.2542,-0.0321,0.222,1085.1795,0.10173,-478.016719,-478.009233,-478.008289,-478.049034,27.073,-1462.3865066671,-1470.1318502541,-1477.835778247,-1366.051952496 -gdb_133125,c1ccc(c(c1)CO)F,2.48565,1.4906,0.93723,0.7561,74.68,-0.2346,-0.0011,0.2336,1174.6168,0.124684,-445.913329,-445.905364,-445.904419,-445.946443,29.73,-1694.7166938451,-1703.9398211271,-1712.8291136211,-1586.128771431 -gdb_133126,c1cc(c(nc1)F)CO,2.58478,1.50638,0.95738,2.6715,70.34,-0.2478,-0.0229,0.2249,1138.6751,0.113307,-461.969326,-461.961563,-461.960619,-462.002233,28.479,-1581.2511439741,-1589.7118478211,-1598.0087718191,-1478.910701164 -gdb_133127,c1cncc(c1CO)F,2.54639,1.48811,0.94473,3.1048,70.32,-0.2522,-0.0243,0.2279,1148.1061,0.113149,-461.959463,-461.951653,-461.950708,-461.992433,28.578,-1575.0620227071,-1583.4932336311,-1591.7895301201,-1472.7611129641 -gdb_133128,c1cncc(c1F)CO,2.4845,1.52353,0.94998,2.5649,70.28,-0.2536,-0.0156,0.238,1144.0806,0.113224,-461.960719,-461.952886,-461.951942,-461.993892,28.554,-1575.850174011,-1584.2669522281,-1592.563876226,-1473.676648595 -gdb_133129,c1c(c(ncn1)F)CO,2.58927,1.53597,0.96988,3.1455,65.64,-0.2639,-0.0355,0.2283,1109.3383,0.101726,-478.01961,-478.011946,-478.011001,-478.052574,27.423,-1464.200635186,-1471.8342821711,-1479.5375826551,-1368.273334356 -gdb_133130,c1cc(c(nc1)CO)F,2.4894,1.56731,0.96753,3.6086,71.18,-0.2495,-0.0383,0.2112,1127.4022,0.113294,-461.965868,-461.958314,-461.95737,-461.998462,28.201,-1579.0812178521,-1587.67307108,-1595.969995078,-1476.5443647251 -gdb_133131,c1cnc(c(n1)CO)F,2.59636,1.57195,0.98509,2.2197,67.31,-0.2621,-0.0638,0.1983,1095.6185,0.101468,-478.016862,-478.009405,-478.008461,-478.049469,27.244,-1462.476240454,-1470.239781802,-1477.943709795,-1366.324918911 -gdb_133132,c1c(c(ncn1)CO)F,2.54382,1.56501,0.97474,1.5402,66.57,-0.2663,-0.0563,0.21,1102.3153,0.101514,-478.013827,-478.006329,-478.005385,-478.046547,27.264,-1460.571750639,-1468.3095641181,-1476.013492111,-1364.491337613 -gdb_133133,Cc1c(cnnc1N)F,2.34429,1.81568,1.03064,4.0541,71.79,-0.229,-0.0354,0.1936,1070.5428,0.112833,-458.123328,-458.115444,-458.1145,-458.155532,29.926,-1517.013675153,-1525.3978229021,-1533.6947469,-1413.87190335 -gdb_133134,CC1=C(F)C(=N)C=NN1,2.29991,1.86391,1.03621,4.5069,75.95,-0.206,-0.0319,0.1741,1076.8409,0.113153,-458.099028,-458.090989,-458.090045,-458.131769,29.723,-1501.765206453,-1510.052090307,-1518.349014305,-1398.9604069831 -gdb_133135,CC1=C(F)C(=N)C=NO1,2.3175,1.86854,1.04117,1.4903,72.06,-0.2366,-0.0606,0.1761,1059.1175,0.099708,-477.944054,-477.936229,-477.935284,-477.976642,28.679,-1416.788565182,-1424.3211832181,-1432.0244837021,-1320.6253209681 -gdb_133136,CC1=C(F)C(=N)N=NN1,2.35518,1.87184,1.04979,5.6395,72.07,-0.2233,-0.0538,0.1695,1050.8036,0.100568,-474.124801,-474.11683,-474.115886,-474.157602,29.03,-1369.333824566,-1376.774198779,-1384.478126772,-1272.9440496031 -gdb_133137,CC1=C(F)C(=N)N=NO1,2.3689,1.86684,1.05088,2.4237,69.3,-0.2468,-0.085,0.1618,1036.548,0.086453,-493.978758,-493.970774,-493.96983,-494.011666,28.746,-1289.9614661741,-1296.505130026,-1303.616062014,-1200.3763988071 -gdb_133138,CC1=C(F)C(=N)NN=C1,2.31002,1.85922,1.03674,2.6508,74.46,-0.2135,-0.0462,0.1672,1077.8107,0.113152,-458.106364,-458.098396,-458.097452,-458.139172,29.485,-1506.368612477,-1514.70004947,-1522.996973468,-1403.60585611 -gdb_133139,CC1=C(F)C(=N)NN=N1,2.35954,1.87731,1.05229,1.0349,71.05,-0.2366,-0.0661,0.1704,1049.6556,0.10062,-474.131326,-474.123479,-474.122535,-474.164027,28.708,-1373.428320791,-1380.94650612,-1388.6504341131,-1276.975794928 -gdb_133140,CC1=C(F)C(=N)ON=C1,2.33028,1.85543,1.03962,3.5679,70.69,-0.2414,-0.0692,0.1722,1061.9018,0.099492,-477.953938,-477.946019,-477.945075,-477.986769,28.786,-1422.990864138,-1430.464496328,-1438.168424321,-1326.980104611 -gdb_133141,CC1=C(F)C(=N)ON=N1,2.37457,1.86842,1.05247,2.2653,67.69,-0.2617,-0.0932,0.1685,1036.6963,0.086527,-493.98621,-493.978224,-493.977279,-494.019127,28.631,-1294.6376632421,-1301.1800720761,-1308.2903765551,-1205.0582434561 -gdb_133142,Cc1c(c(=O)cno1)F,2.32291,1.86885,1.04237,3.1734,65.91,-0.2594,-0.0742,0.1852,1040.2438,0.087254,-497.839011,-497.831272,-497.830327,-497.871649,27.844,-1363.1440757901,-1369.842106856,-1376.9524113351,-1273.749771159 -gdb_133143,CC1=C(F)C(=O)N=NO1,2.09013,0.93992,0.67442,2.2185,59.07,-0.2513,-0.0847,0.1666,1517.0342,0.068805,-513.950752,-513.939191,-513.938247,-513.994068,33.55,-1284.658387615,-1288.0688990301,-1294.5868350131,-1208.341998053 -gdb_133144,Cc1cn[nH]c(=O)c1F,2.3322,1.85269,1.03914,3.7341,68.35,-0.2402,-0.0564,0.1838,1057.9314,0.10125,-478.012996,-478.005226,-478.004282,-478.045826,28.202,-1460.05029066,-1467.617421691,-1475.321349684,-1364.038903624 -gdb_133145,Cc1c(c(=O)[nH]nn1)F,2.37771,1.87401,1.05484,1.5966,65.03,-0.2646,-0.0763,0.1883,1029.7442,0.088623,-494.036511,-494.028848,-494.027904,-494.069212,27.486,-1326.2019934511,-1332.947087692,-1340.05801968,-1236.487031721 -gdb_133146,Cc1cnoc(=O)c1F,2.34482,1.85837,1.04343,5.455,64.63,-0.2689,-0.082,0.1869,1041.9557,0.087375,-497.854366,-497.846619,-497.845674,-497.887087,27.768,-1372.7794764851,-1379.472487479,-1386.582791958,-1283.4372551011 -gdb_133147,Cc1c(c(=O)onn1)F,2.3901,1.87217,1.0567,4.2306,61.59,-0.2881,-0.1051,0.183,1016.3842,0.074404,-513.885055,-513.877256,-513.876311,-513.91781,27.591,-1243.432928842,-1249.204129115,-1255.7214375891,-1160.4894167311 -gdb_133148,Cc1c(cnnc1N)F,2.34454,1.81574,1.03071,4.0529,71.79,-0.2291,-0.0354,0.1936,1070.4717,0.11285,-458.123321,-458.115441,-458.114497,-458.155515,29.924,-1517.00928259,-1525.395940375,-1533.692864373,-1413.861235697 -gdb_133149,Cc1c(cnnc1F)O,2.34778,1.83262,1.03591,5.5072,66.72,-0.2411,-0.0453,0.1958,1048.6432,0.100229,-477.998964,-477.991196,-477.990252,-478.031478,28.656,-1451.245084372,-1458.813470421,-1466.517398414,-1355.0354044921 -gdb_133150,Cc1c(cnnc1O)F,2.35643,1.82683,1.03561,2.4119,67.3,-0.244,-0.0451,0.1989,1048.5488,0.100649,-478.005366,-477.997721,-477.996777,-478.037751,28.298,-1455.26239699,-1462.9079666461,-1470.6118946391,-1358.9717684491 -gdb_133151,Cc1c(cnnc1F)F,2.3507,1.79816,1.02526,3.7063,63.08,-0.2521,-0.0567,0.1954,1031.8588,0.087777,-502.020289,-502.012776,-502.011832,-502.053,27.053,-1368.066883895,-1374.906731995,-1382.0176639831,-1278.7535279251 -gdb_133152,CC1=C(F)C=NNC1=N,2.29006,1.84948,1.02958,1.254,73.64,-0.2155,-0.0514,0.1641,1070.8103,0.113268,-458.110703,-458.102891,-458.101947,-458.143042,29.409,-1509.091374028,-1517.520702425,-1525.817626423,-1406.03431594 -gdb_133153,Cc1c(cn[nH]c1=O)F,2.30855,1.84839,1.03298,1.8373,68.07,-0.2428,-0.0603,0.1825,1050.1275,0.101309,-478.018381,-478.010711,-478.009766,-478.050842,28.137,-1463.429426625,-1471.0593085561,-1478.7626090401,-1367.186488768 -gdb_133154,CC1=C(F)C=NOC1=N,2.30097,1.85122,1.03234,1.9983,69.83,-0.2421,-0.0734,0.1687,1055.0053,0.099563,-477.957548,-477.949745,-477.948801,-477.990065,28.754,-1425.256171628,-1432.8025948621,-1440.5065228551,-1329.0483742751 -gdb_133155,Cc1c(cnoc1=O)F,2.31215,1.85791,1.03669,3.8807,64.34,-0.2706,-0.0846,0.186,1034.5508,0.087411,-497.859228,-497.851554,-497.85061,-497.89175,27.724,-1375.830425243,-1382.5692443941,-1389.6801763821,-1286.3633295681 -gdb_133156,Cc1c(cnnc1O)F,2.35643,1.82683,1.03561,2.4119,67.3,-0.244,-0.0451,0.1989,1048.5492,0.100648,-478.005366,-477.997721,-477.996777,-478.037751,28.298,-1455.26239699,-1462.907966646,-1470.611894639,-1358.971768449 -gdb_133157,Cc1c(cnnc1F)O,2.34779,1.83281,1.03597,5.507,66.71,-0.2411,-0.0452,0.1958,1048.5928,0.100252,-477.998947,-477.991194,-477.99025,-478.031396,28.651,-1451.234416719,-1458.812215403,-1466.516143396,-1354.983948754 -gdb_133158,Cc1c(cnnc1F)F,2.35058,1.79805,1.02521,3.7069,63.09,-0.2521,-0.0567,0.1954,1031.9085,0.08778,-502.020286,-502.01278,-502.011835,-502.052955,27.052,-1368.065001368,-1374.9092420311,-1382.0195465101,-1278.7252900201 -gdb_133159,CC1=C(F)N=NNC1=N,2.34692,1.87788,1.04987,1.9431,69.9,-0.2375,-0.0747,0.1627,1040.608,0.100939,-474.139031,-474.131347,-474.130403,-474.171375,28.442,-1378.263277636,-1385.883746932,-1393.5876749251,-1281.5867310601 -gdb_133160,CC1=C(F)N=NNC1=O,2.36097,1.88035,1.05347,0.6852,64.41,-0.266,-0.0839,0.1821,1020.1172,0.088877,-494.045387,-494.037819,-494.036875,-494.077906,27.243,-1331.771763335,-1338.576470931,-1345.6874029191,-1241.942594967 -gdb_133161,CC1=C(F)N=NOC1=N,2.35453,1.87611,1.05084,1.6725,66.49,-0.2616,-0.1004,0.1612,1026.4886,0.086868,-493.991521,-493.983731,-493.982787,-494.024117,28.268,-1297.970363541,-1304.635764139,-1311.746696127,-1208.189513366 -gdb_133162,CC1=C(F)N=NOC1=O,2.36568,1.88496,1.05586,3.1233,60.99,-0.2899,-0.111,0.1789,1005.7573,0.074701,-513.891718,-513.88406,-513.883116,-513.924327,27.218,-1247.614021309,-1253.473700351,-1259.991636334,-1164.578892884 -gdb_133163,CC1=C(F)NN=CC1=N,2.29,1.85284,1.03062,2.627,73.93,-0.2107,-0.0363,0.1744,1071.0078,0.113213,-458.103738,-458.095775,-458.094831,-458.136231,29.656,-1504.720773843,-1513.055348381,-1521.352272379,-1401.7603521411 -gdb_133164,CC1=C(F)NN=NC1=N,2.3361,1.86455,1.04354,3.6884,70.22,-0.2268,-0.0604,0.1664,1044.9316,0.100466,-474.129359,-474.121405,-474.12046,-474.162081,29.072,-1372.194010588,-1379.645052454,-1387.348352938,-1275.7546624141 -gdb_133165,CC1=C(F)ON=CC1=N,2.30762,1.86877,1.03914,0.622,69.56,-0.2401,-0.0628,0.1773,1051.9184,0.1,-477.950832,-477.943091,-477.942147,-477.983288,28.464,-1421.041821184,-1428.627149976,-1436.331077969,-1324.7957457821 -gdb_133166,Cc1c(=O)cnoc1F,2.30918,1.87333,1.04088,1.3484,64.04,-0.2611,-0.0742,0.1869,1032.8195,0.08746,-497.84709,-497.839363,-497.838419,-497.879821,27.665,-1368.213721001,-1374.919282175,-1382.030214163,-1278.877774707 -gdb_133167,CC1=C(F)ON=NC1=N,2.00679,1.00051,0.72481,3.6522,63.59,-0.2536,-0.0401,0.2135,1466.6264,0.081637,-494.092871,-494.081458,-494.080514,-494.135047,34.084,-1361.568400691,-1365.960336182,-1373.07126817,-1277.799086736 -gdb_133168,CC1=C(F)ON=NC1=O,2.00392,0.98359,0.71809,3.4366,57.56,-0.2629,-0.0632,0.1997,1466.5781,0.070219,-513.991877,-513.980579,-513.979635,-514.03461,32.676,-1310.4646952401,-1314.0402415221,-1320.5581775051,-1233.7824679311 -gdb_133169,CC1=CC(=N)C(F)=NN1,3.21653,1.35474,0.95896,4.9072,75.19,-0.2097,-0.0309,0.1788,1151.008,0.113278,-458.109952,-458.102001,-458.101056,-458.142555,29.716,-1508.6201147691,-1516.962219415,-1525.2585159041,-1405.7287190571 -gdb_133170,CC1=CC(=N)C(F)=NO1,3.23979,1.37108,0.96918,2.5877,71.11,-0.2437,-0.0576,0.186,1128.2041,0.100008,-477.954435,-477.946749,-477.945805,-477.986821,28.534,-1423.302736111,-1430.9225778981,-1438.626505891,-1327.0127350791 -gdb_133171,CC1=CC(=N)NN=C1F,3.08585,1.38688,0.96251,1.0204,73.98,-0.2121,-0.0552,0.1569,1141.3994,0.113059,-458.111661,-458.103813,-458.102868,-458.144075,29.627,-1509.69252765,-1518.099265723,-1526.3955622121,-1406.6825327371 -gdb_133172,CC1=CC(=N)ON=C1F,3.08941,1.40666,0.97235,3.2019,70.37,-0.2426,-0.0764,0.1662,1118.7144,0.099526,-477.958279,-477.950509,-477.949565,-477.990793,28.795,-1425.714880707,-1433.282011738,-1440.9859397311,-1329.505200827 -gdb_133173,Cc1cc(=O)c(no1)F,3.22903,1.37752,0.97142,4.539,65.26,-0.2613,-0.0709,0.1903,1109.525,0.087423,-497.846529,-497.838891,-497.837947,-497.879013,27.753,-1367.8616884521,-1374.623097927,-1381.734029915,-1278.3707474351 -gdb_133174,Cc1cc(=O)[nH]nc1F,3.11992,1.38338,0.9641,2.6999,67.99,-0.2395,-0.0658,0.1738,1118.1489,0.101188,-478.018487,-478.010902,-478.009958,-478.050715,28.272,-1463.495942579,-1471.179162775,-1478.883090768,-1367.1067951251 -gdb_133175,Cc1cc(=O)onc1F,3.1139,1.40331,0.97315,5.1535,64.27,-0.2718,-0.0897,0.1821,1097.4126,0.087387,-497.858911,-497.851325,-497.850381,-497.891271,27.771,-1375.63150489,-1382.425544833,-1389.5364768211,-1286.062752757 -gdb_133176,CC1=CC(F)=NNC1=N,3.09052,1.36219,0.95092,0.3989,73.45,-0.2136,-0.0555,0.1581,1144.3954,0.113164,-458.113444,-458.105694,-458.10475,-458.14571,29.488,-1510.811376197,-1519.2796101521,-1527.5765341501,-1407.7085099521 -gdb_133177,Cc1cc(n[nH]c1=O)F,3.10554,1.36681,0.95461,1.9815,67.96,-0.2392,-0.0654,0.1737,1122.5967,0.101194,-478.020153,-478.012583,-478.011639,-478.05237,28.221,-1464.541372573,-1472.2340054041,-1479.9379333971,-1368.1453225201 -gdb_133178,CC1=CC(F)=NOC1=N,3.05463,1.39051,0.96113,2.8714,69.65,-0.2446,-0.0769,0.1677,1122.451,0.099597,-477.959754,-477.952043,-477.951099,-477.992185,28.717,-1426.640456482,-1434.2446105441,-1441.9485385371,-1330.3786933551 -gdb_133179,Cc1cc(noc1=O)F,3.0921,1.38945,0.96431,4.5914,64.18,-0.2712,-0.0898,0.1814,1102.2481,0.087387,-497.859828,-497.852261,-497.851317,-497.892153,27.736,-1376.206930643,-1383.012893257,-1390.1238252451,-1286.6162156951 -gdb_133180,CC1=CNN=C(F)C1=N,2.44715,1.7552,1.02851,4.2095,74.15,-0.2085,-0.0311,0.1774,1078.2478,0.113618,-458.109016,-458.101222,-458.100277,-458.141247,29.52,-1508.032766345,-1516.473389904,-1524.769686393,-1404.907937285 -gdb_133181,CC1=CON=C(F)C1=N,2.44835,1.75962,1.03027,2.0383,69.32,-0.2436,-0.0595,0.184,1063.5979,0.100384,-477.950828,-477.943243,-477.942299,-477.983011,28.356,-1421.039311148,-1428.722531344,-1436.426459337,-1324.621925789 -gdb_133182,Cc1conc(c1=O)F,2.46761,1.75978,1.03374,3.8054,64.09,-0.2653,-0.0739,0.1914,1047.0612,0.08775,-497.842567,-497.834977,-497.834033,-497.874928,27.617,-1365.375497794,-1372.167027701,-1379.2779596891,-1275.80737317 -gdb_133183,CC1=NC(=N)C(F)=NO1,3.27916,1.42629,1.00013,2.0834,65.94,-0.271,-0.0683,0.2027,1084.9531,0.088056,-494.012443,-494.004793,-494.003848,-494.045162,27.626,-1311.099106839,-1317.852358697,-1324.962663176,-1221.395440271 -gdb_133184,CC1=NC(=N)NN=C1F,3.09492,1.44879,0.99287,2.3061,70.04,-0.2276,-0.0775,0.1501,1098.3521,0.100692,-474.157256,-474.149425,-474.148481,-474.190024,28.89,-1389.699629161,-1397.227854634,-1404.931782627,-1293.289146401 -gdb_133185,CC1=NC(=N)ON=C1F,3.09374,1.47017,1.00274,2.9536,66.23,-0.2605,-0.0992,0.1613,1076.4598,0.087211,-494.004046,-493.996293,-493.995348,-494.037216,28.04,-1305.829913766,-1312.518532197,-1319.628836676,-1216.409253757 -gdb_133186,Cc1nc(=O)c(no1)F,3.27472,1.43407,1.00353,3.8927,60.28,-0.2748,-0.0825,0.1923,1066.1839,0.075505,-513.906816,-513.899197,-513.898253,-513.939762,26.834,-1257.0881521911,-1262.972304084,-1269.490240067,-1174.264494299 -gdb_133187,Cc1c(n[nH]c(=O)n1)F,3.12876,1.4484,0.99614,3.1107,64.14,-0.2576,-0.088,0.1696,1074.5113,0.088928,-494.066428,-494.058881,-494.057937,-494.098875,27.505,-1344.975180204,-1351.793065489,-1358.903997477,-1255.100831188 -gdb_133188,Cc1c(noc(=O)n1)F,3.12038,1.46857,1.00477,4.8283,60.23,-0.2876,-0.1123,0.1753,1054.9645,0.0751,-513.905837,-513.898271,-513.897326,-513.938614,27.017,-1256.4738208801,-1262.3912307501,-1268.9085392241,-1173.544113967 -gdb_133189,CC1=NC(F)=NNC1=N,3.09912,1.43609,0.98722,1.9093,69.49,-0.2275,-0.0756,0.1519,1097.3177,0.101123,-474.164708,-474.157064,-474.15612,-474.197036,28.571,-1394.375826229,-1402.021395885,-1409.725323878,-1297.689239509 -gdb_133190,Cc1c(=O)[nH]nc(n1)F,3.11043,1.44045,0.99045,0.4818,64.17,-0.2531,-0.0872,0.1659,1076.3292,0.089157,-494.069316,-494.061864,-494.060919,-494.101556,27.309,-1346.787426196,-1353.664924836,-1360.7752293151,-1256.783182817 -gdb_133191,CC1=NC(F)=NOC1=N,3.06029,1.46598,0.99719,2.0303,65.4,-0.2625,-0.0986,0.1639,1076.2171,0.087614,-494.010928,-494.003314,-494.00237,-494.043507,27.758,-1310.148430704,-1316.924272886,-1324.035204874,-1220.356912876 -gdb_133192,Cc1c(=O)onc(n1)F,3.09288,1.4648,1.00009,2.9764,60.19,-0.2788,-0.1131,0.1657,1056.638,0.07538,-513.908345,-513.900889,-513.899945,-513.94074,26.804,-1258.0476134521,-1264.034049312,-1270.5519852951,-1174.878198101 -gdb_133193,CC1=NNC(=N)C(F)=C1,3.08002,1.37411,0.95582,2.9261,75.24,-0.2129,-0.0482,0.1647,1157.0746,0.113028,-458.107719,-458.099885,-458.098941,-458.140125,29.557,-1507.218887172,-1515.634410371,-1523.931334369,-1404.203872187 -gdb_133194,CC1=NNC(=N)C(F)=N1,3.11176,1.44658,0.99358,1.347,70.56,-0.2274,-0.0677,0.1597,1107.641,0.101528,-474.170382,-474.162728,-474.161784,-474.202711,28.469,-1397.936312295,-1405.575606861,-1413.279534854,-1301.250353084 -gdb_133195,CC1=NNC(=N)C=C1F,3.09402,1.38659,0.96318,2.3151,74.9,-0.2134,-0.0525,0.1609,1145.1613,0.112967,-458.110646,-458.102821,-458.101877,-458.142992,29.622,-1509.055606015,-1517.476776795,-1525.773700793,-1406.00294049 -gdb_133196,CC1=NNC(=N)N=C1F,3.1417,1.45325,0.99977,2.7401,70.41,-0.2288,-0.0735,0.1553,1098.167,0.101539,-474.173509,-474.165829,-474.164885,-474.205992,28.382,-1399.898532938,-1407.52151227,-1415.225440263,-1303.309210113 -gdb_133197,Cc1cc(c(=O)[nH]n1)F,3.0747,1.38097,0.95863,3.8501,69.04,-0.239,-0.0588,0.1802,1135.8475,0.101159,-478.013904,-478.006286,-478.005342,-478.046183,28.264,-1460.6200688321,-1468.282581231,-1475.986509224,-1364.262924337 -gdb_133198,Cc1nc(c(=O)[nH]n1)F,3.10493,1.45185,0.99535,2.9629,64.72,-0.2555,-0.0765,0.1791,1088.5487,0.089396,-494.070323,-494.062861,-494.061917,-494.102519,27.308,-1347.419327759,-1354.290551309,-1361.401483297,-1257.387473984 -gdb_133199,Cc1c(cc(=O)[nH]n1)F,3.12469,1.38436,0.96506,2.9404,68.79,-0.2419,-0.0622,0.1797,1121.4391,0.101109,-478.018252,-478.010674,-478.00973,-478.050437,28.281,-1463.3484779641,-1471.036090723,-1478.740018716,-1366.932347623 -gdb_133200,Cc1c(nc(=O)[nH]n1)F,3.1753,1.44798,1.00063,4.4251,64.39,-0.2627,-0.0827,0.18,1077.2554,0.089375,-494.075926,-494.068474,-494.067529,-494.108191,27.214,-1350.935260686,-1357.812759326,-1364.923063805,-1260.946705032 -gdb_133201,CC1=NNC(F)=CC1=N,3.22013,1.34105,0.95225,2.8053,73.91,-0.213,-0.0288,0.1842,1144.5558,0.112953,-458.106967,-458.099093,-458.098149,-458.139334,29.809,-1506.747000404,-1515.137423243,-1523.434347241,-1403.707512568 -gdb_133202,CC1=NNC(F)=NC1=N,3.26321,1.4015,0.98631,2.9416,68.74,-0.2388,-0.0445,0.1943,1099.8915,0.101563,-474.174244,-474.166555,-474.16561,-474.206665,28.517,-1400.359752053,-1407.977083804,-1415.680384288,-1303.73152367 -gdb_133203,CC1=NNC=C(F)C1=N,2.44361,1.74257,1.02353,4.0438,74.67,-0.2069,-0.027,0.1799,1079.9264,0.113307,-458.102689,-458.094861,-458.093917,-458.134941,29.707,-1504.062516902,-1512.481805155,-1520.778729153,-1400.950865531 -gdb_133204,CC1=NOC(=N)C(F)=C1,3.05518,1.39843,0.96508,3.5298,71.11,-0.2427,-0.0706,0.1721,1134.4235,0.099448,-477.955824,-477.948047,-477.947103,-477.988323,28.853,-1424.174346112,-1431.73708458,-1439.4410125731,-1327.955253597 -gdb_133205,CC1=NOC(=N)C(F)=N1,3.08465,1.47176,1.00255,1.8175,66.37,-0.2641,-0.0882,0.1759,1086.8011,0.087762,-494.013987,-494.00636,-494.005416,-494.046514,27.808,-1312.067980735,-1318.8356653,-1325.9465972881,-1222.243832439 -gdb_133206,CC1=NOC(=N)C=C1F,3.09019,1.40516,0.97175,2.7997,70.77,-0.2413,-0.0736,0.1677,1122.2074,0.099366,-477.958326,-477.950554,-477.94961,-477.990782,28.933,-1425.74437363,-1433.310249643,-1441.014177636,-1329.4982982281 -gdb_133207,CC1=NOC(=N)N=C1F,3.13748,1.46718,1.00592,3.8283,66.1,-0.2626,-0.0947,0.1679,1079.3933,0.087587,-494.013912,-494.006249,-494.005305,-494.046733,27.867,-1312.02091756,-1318.766011801,-1325.876943789,-1222.38125691 -gdb_133208,Cc1cc(c(=O)on1)F,3.0815,1.39906,0.968,5.2962,65.08,-0.2698,-0.0841,0.1857,1114.5927,0.08732,-497.855548,-497.84794,-497.846996,-497.887885,27.844,-1373.5211921231,-1380.301426868,-1387.412358856,-1283.938007283 -gdb_133209,Cc1nc(c(=O)on1)F,3.10628,1.4716,1.00476,3.3851,60.59,-0.2828,-0.1037,0.1791,1068.0336,0.0756,-513.911048,-513.90359,-513.902646,-513.943359,26.858,-1259.7437702791,-1265.728951121,-1272.246887104,-1176.521644172 -gdb_133210,Cc1c(cc(=O)on1)F,3.11227,1.40299,0.97288,4.5302,64.79,-0.2723,-0.0858,0.1865,1100.7447,0.087276,-497.860001,-497.852419,-497.851474,-497.892296,27.864,-1376.3154897001,-1383.112039679,-1390.222344158,-1286.705949482 -gdb_133211,Cc1c(nc(=O)on1)F,3.16315,1.46655,1.00825,5.0565,60.24,-0.2927,-0.1069,0.1859,1057.7836,0.075518,-513.91659,-513.909112,-513.908168,-513.94912,26.81,-1263.2214251571,-1269.194055819,-1275.7119918021,-1180.136723521 -gdb_133212,CC1=NOC(F)=CC1=N,3.23451,1.3588,0.96247,1.4179,69.48,-0.2446,-0.0542,0.1903,1122.7671,0.099819,-477.95611,-477.948466,-477.947522,-477.988411,28.598,-1424.3538136861,-1432.0000108511,-1439.703938844,-1328.010474389 -gdb_133213,Cc1c(=O)cc(on1)F,3.24998,1.36374,0.96632,0.6275,64.15,-0.2594,-0.0686,0.1908,1102.2578,0.08725,-497.85176,-497.844163,-497.843219,-497.88411,27.832,-1371.1441880311,-1377.931325375,-1385.042257363,-1281.5691608081 -gdb_133214,CC1=NOC(F)=NC1=N,3.27633,1.41862,0.99601,0.753,64.5,-0.2746,-0.0672,0.2074,1079.5259,0.088349,-494.023067,-494.015559,-494.014614,-494.055451,27.424,-1317.7657624551,-1324.6081205911,-1331.71842507,-1227.851880372 -gdb_133215,Cc1c(=O)nc(on1)F,3.30664,1.42221,1.00058,2.3063,59.21,-0.279,-0.0834,0.1956,1059.6353,0.07572,-513.915587,-513.908134,-513.907189,-513.948056,26.652,-1262.59203363,-1268.580352017,-1275.097660491,-1179.469053945 -gdb_133216,CC1=NOC=C(F)C1=N,2.44344,1.74526,1.02446,1.2373,69.85,-0.2411,-0.057,0.1841,1065.476,0.100006,-477.946386,-477.938755,-477.93781,-477.978587,28.617,-1418.2519161701,-1425.906270952,-1433.609571436,-1321.8458259731 -gdb_133217,Cc1c(=O)c(con1)F,2.45887,1.74713,1.02782,1.8256,64.72,-0.2613,-0.0734,0.1879,1048.5758,0.087412,-497.83794,-497.830342,-497.829398,-497.870232,27.845,-1362.4720136511,-1369.258523486,-1376.3694554741,-1272.860590906 -gdb_133218,CC1=NON=C(F)C1=N,2.51872,1.75617,1.04133,1.8633,66.21,-0.2693,-0.0852,0.1841,1039.3437,0.087497,-493.96401,-493.956473,-493.955529,-493.996212,27.926,-1280.706963442,-1287.5311238171,-1294.6420558051,-1190.678874721 -gdb_133219,Cc1c(=O)c(non1)F,2.53608,1.75732,1.04471,1.9182,61.23,-0.2768,-0.104,0.1728,1023.0811,0.07484,-513.851766,-513.844255,-513.843311,-513.884075,27.178,-1222.543781741,-1228.495704606,-1235.013640589,-1139.320400616 -gdb_133220,CCc1cnc(nn1)F,4.74939,1.00625,0.89368,3.7861,69.88,-0.2493,-0.0834,0.1659,1261.1866,0.112482,-458.113351,-458.105573,-458.104629,-458.146758,28.035,-1510.7530178601,-1519.203681563,-1527.500605561,-1408.366139384 -gdb_133221,CCc1ncc(nn1)F,4.78978,1.00969,0.89081,2.4608,70.21,-0.2475,-0.0817,0.1659,1260.2932,0.112241,-458.11003,-458.102215,-458.101271,-458.143425,28.248,-1508.669060471,-1517.0965063411,-1525.393430339,-1406.274651887 -gdb_133222,CN1C=C(F)C(=N)C=N1,3.08322,1.3935,0.96579,4.7107,77.83,-0.2047,-0.0325,0.1723,1144.515,0.113016,-458.088078,-458.080107,-458.079162,-458.121408,28.986,-1494.893982903,-1503.223537369,-1511.519833858,-1392.458786234 -gdb_133223,CN1C=C(F)C(=N)N=N1,3.07908,1.43731,0.98603,5.5864,73.61,-0.2228,-0.0544,0.1684,1110.7361,0.100577,-474.114227,-474.10642,-474.105476,-474.147008,28.344,-1362.6985444001,-1370.2418300891,-1377.9457580821,-1266.2962192571 -gdb_133224,Cn1cc(c(=O)cn1)F,3.08268,1.39687,0.96733,6.0859,70.97,-0.2291,-0.0438,0.1853,1124.1671,0.100814,-477.985866,-477.978056,-477.977112,-478.01901,28.037,-1443.02597149,-1450.568002161,-1458.271930154,-1347.21162228 -gdb_133225,Cn1cc(c(=O)nn1)F,3.1084,1.4356,0.98822,7.3225,66.95,-0.2414,-0.0638,0.1777,1091.2131,0.088172,-494.009201,-494.00154,-494.000595,-494.041871,27.467,-1309.0647226611,-1315.81107192,-1322.921376399,-1219.330308152 -gdb_133226,CN1C=CC(=N)C(F)=N1,3.0911,1.43649,0.98687,4.8597,76.83,-0.2068,-0.0327,0.1741,1126.991,0.113329,-458.099491,-458.091559,-458.090615,-458.133285,28.874,-1502.05574312,-1510.4097704371,-1518.706694435,-1399.911710627 -gdb_133227,Cn1ccc(=O)c(n1)F,3.08994,1.44071,0.9887,6.5461,70.37,-0.2311,-0.0425,0.1886,1107.3272,0.101017,-477.994801,-477.987064,-477.98612,-478.027801,27.965,-1448.6327644051,-1456.220603233,-1463.9245312261,-1352.728053899 -gdb_133228,CN1C=NC(=N)C(F)=N1,3.09903,1.48435,1.01004,5.4787,71.78,-0.2299,-0.0434,0.1865,1091.5689,0.10181,-474.155735,-474.148071,-474.147127,-474.188419,27.755,-1388.745187972,-1396.378207448,-1404.082135441,-1292.281994456 -gdb_133229,Cn1cnc(=O)c(n1)F,3.12459,1.48281,1.01202,6.6661,65.34,-0.2531,-0.057,0.1961,1072.049,0.089454,-494.050784,-494.043267,-494.042323,-494.083356,26.871,-1335.1584294081,-1341.995139963,-1349.106071951,-1245.362519017 -gdb_133230,CN1N=C(F)C=CC1=N,3.17312,1.41145,0.98285,1.9568,73.84,-0.2083,-0.0617,0.1466,1113.4615,0.113124,-458.103867,-458.096191,-458.095247,-458.136159,28.932,-1504.801722504,-1513.316392125,-1521.613316123,-1401.715171493 -gdb_133231,Cn1c(=O)ccc(n1)F,3.1978,1.41325,0.98611,1.467,68.25,-0.2356,-0.0695,0.1661,1091.783,0.100889,-478.009628,-478.002027,-478.001083,-478.042129,27.887,-1457.936840348,-1465.6100204,-1473.313948393,-1361.719002851 -gdb_133232,CN1N=C(F)C=NC1=N,3.202,1.44962,1.00408,1.1003,70.21,-0.2233,-0.0847,0.1386,1079.9187,0.10126,-474.151497,-474.143915,-474.14297,-474.183952,27.945,-1386.08580483,-1393.770280044,-1401.473580528,-1289.478911753 -gdb_133233,Cn1c(=O)ncc(n1)F,3.24723,1.44827,1.00785,2.6488,64.64,-0.2536,-0.0937,0.1599,1058.7205,0.088925,-494.05385,-494.046377,-494.045433,-494.086336,26.942,-1337.082372002,-1343.946692953,-1351.057624941,-1247.232495837 -gdb_133234,CN1N=C(F)N=CC1=N,3.24358,1.44313,1.00499,1.26,69.95,-0.2227,-0.0852,0.1376,1079.8255,0.101296,-474.15261,-474.145046,-474.144101,-474.184969,27.872,-1386.784222347,-1394.479992723,-1402.183293207,-1290.117088406 -gdb_133235,Cn1c(=O)cnc(n1)F,3.26883,1.44483,1.00826,1.2216,64.35,-0.2502,-0.0939,0.1564,1058.7066,0.089066,-494.056189,-494.048699,-494.047755,-494.088826,26.837,-1338.550115553,-1345.403768851,-1352.514700839,-1248.794993247 -gdb_133236,CN1N=CC(=N)C(F)=N1,3.12588,1.4631,1.00313,3.0461,73.95,-0.2228,-0.05,0.1728,1096.7047,0.101161,-474.129514,-474.121722,-474.120778,-474.162672,28.019,-1372.291274483,-1379.843972807,-1387.5479008,-1276.125520233 -gdb_133237,CN1N=CC(=N)C=C1F,3.21988,1.4,0.98179,3.6631,76.47,-0.2091,-0.0365,0.1726,1126.197,0.113034,-458.094322,-458.086419,-458.085475,-458.127228,28.962,-1498.812149099,-1507.184374177,-1515.481298175,-1396.110888614 -gdb_133238,CN1N=CC(=N)N=C1F,3.24691,1.47201,1.01936,3.9375,70.82,-0.2343,-0.0495,0.1848,1078.8444,0.101531,-474.161646,-474.153813,-474.152869,-474.19512,27.787,-1392.454393671,-1399.981364126,-1407.685292119,-1296.486932265 -gdb_133239,Cn1ncc(=O)c(n1)F,3.12185,1.46774,1.0047,4.7014,67.58,-0.2469,-0.0642,0.1827,1077.5498,0.088828,-494.022832,-494.015181,-494.014236,-494.056076,27.078,-1317.61829784,-1324.370922189,-1331.481226668,-1228.244073497 -gdb_133240,Cn1c(cc(=O)cn1)F,3.24051,1.39653,0.98199,4.9075,69.8,-0.2333,-0.0445,0.1887,1103.8748,0.100816,-477.993236,-477.985536,-477.984592,-478.025877,27.994,-1447.6507128201,-1455.261769481,-1462.965697474,-1351.520726583 -gdb_133241,Cn1c(nc(=O)cn1)F,3.28215,1.46442,1.01914,5.6154,64.59,-0.2548,-0.0631,0.1917,1058.9886,0.089212,-494.057139,-494.049537,-494.048593,-494.090035,26.858,-1339.146249103,-1345.929621393,-1353.040553381,-1249.553651628 -gdb_133242,CN1N=CC(F)=CC1=N,3.31729,1.35102,0.96577,0.9903,74.07,-0.213,-0.0548,0.1582,1128.848,0.1133,-458.102667,-458.095051,-458.094107,-458.134832,28.811,-1504.048711704,-1512.601031865,-1520.897955863,-1400.88246705 -gdb_133243,Cn1c(=O)cc(cn1)F,3.34812,1.35425,0.97005,2.0942,68.51,-0.242,-0.0628,0.1792,1107.9926,0.10099,-478.00859,-478.001036,-478.000092,-478.040914,27.818,-1457.285486006,-1464.988158981,-1472.692086974,-1360.956579416 -gdb_133244,CN1N=CC(F)=NC1=N,3.35368,1.41866,1.00315,2.1404,69.86,-0.2316,-0.0742,0.1574,1082.4007,0.10167,-474.16399,-474.156507,-474.155563,-474.196224,27.698,-1393.925274767,-1401.671873372,-1409.375801365,-1297.179702201 -gdb_133245,Cn1c(=O)nc(cn1)F,3.39724,1.42136,1.00839,3.8979,64.36,-0.2636,-0.0835,0.1801,1061.9213,0.089255,-494.066373,-494.058966,-494.058022,-494.098706,26.742,-1344.940667209,-1351.846403754,-1358.957335742,-1254.994782167 -gdb_133246,CN1N=CC=C(F)C1=N,2.51036,1.79983,1.05512,2.0688,73.91,-0.211,-0.0508,0.1602,1053.0032,0.113542,-458.103252,-458.095649,-458.094705,-458.135389,28.679,-1504.415804469,-1512.976282247,-1521.273206245,-1401.231989563 -gdb_133247,Cn1c(=O)c(ccn1)F,2.52532,1.80652,1.06009,3.0704,68.52,-0.2374,-0.0588,0.1786,1035.1229,0.101188,-478.005321,-477.997763,-477.996819,-478.037629,27.723,-1455.234159085,-1462.9343220241,-1470.638250017,-1358.895212351 -gdb_133248,CN1N=CN=C(F)C1=N,2.58771,1.82598,1.07773,1.1173,69.25,-0.2279,-0.0677,0.1602,1021.2958,0.101907,-474.160483,-474.152999,-474.152054,-474.192662,27.635,-1391.724600704,-1399.4705718,-1407.173872284,-1294.944515143 -gdb_133249,Cn1c(=O)c(ncn1)F,2.60443,1.83163,1.08262,2.7773,63.93,-0.2549,-0.0767,0.1782,1003.8466,0.089537,-494.060659,-494.053203,-494.052259,-494.093095,26.694,-1341.355080783,-1348.230069387,-1355.341001375,-1251.473829168 -gdb_133250,CN1N=NC(=N)C(F)=N1,3.10855,1.51186,1.02375,3.7706,69.61,-0.245,-0.0669,0.1781,1064.829,0.088665,-490.153541,-490.145888,-490.144944,-490.18634,27.325,-1238.764261882,-1245.515003704,-1252.625935692,-1148.750605868 -gdb_133251,CN1N=NC(=N)C=C1F,3.2252,1.43461,0.99921,4.4957,72.56,-0.2254,-0.0616,0.1638,1094.5193,0.100378,-474.120447,-474.112615,-474.111671,-474.153242,28.426,-1366.60165038,-1374.129248344,-1381.833176337,-1270.208110363 -gdb_133252,CN1N=NC(=N)N=C1F,3.25505,1.50319,1.03842,5.055,67.21,-0.2547,-0.0798,0.175,1049.7319,0.088678,-490.182275,-490.174502,-490.173558,-490.215747,27.328,-1256.795105488,-1263.47054623,-1270.581478218,-1167.203763031 -gdb_133253,Cn1nc(c(=O)nn1)F,3.1356,1.51022,1.02591,5.4607,63.14,-0.2532,-0.0792,0.174,1045.7366,0.076295,-510.045715,-510.038223,-510.037279,-510.078354,26.452,-1183.373414943,-1189.33663297,-1195.854568953,-1099.996921622 -gdb_133254,Cn1c(cc(=O)nn1)F,3.23655,1.43006,0.99809,6.1465,66.05,-0.2433,-0.0692,0.1741,1074.7717,0.087927,-494.017027,-494.00936,-494.008416,-494.049651,27.579,-1313.975608095,-1320.7181923,-1327.829124288,-1224.212328172 -gdb_133255,Cn1c(nc(=O)nn1)F,3.26568,1.49951,1.03715,6.3751,60.93,-0.2631,-0.0887,0.1744,1030.9164,0.076177,-510.079836,-510.072179,-510.071235,-510.113381,26.523,-1204.784649532,-1210.644328574,-1217.162264557,-1121.976679365 -gdb_133256,CN1N=NC(F)=CC1=N,3.36563,1.39133,0.99044,1.6905,69.89,-0.2373,-0.0761,0.1612,1092.672,0.101145,-474.133054,-474.125623,-474.124679,-474.165064,27.831,-1374.512656343,-1382.291885416,-1389.995813409,-1277.626521761 -gdb_133257,CN1N=NC(F)=CC1=O,3.38764,1.39589,0.99469,0.9844,64.55,-0.2684,-0.0852,0.1832,1072.1122,0.08871,-494.037145,-494.029774,-494.02883,-494.069244,26.929,-1326.599834157,-1333.528161026,-1340.639093014,-1236.507112009 -gdb_133258,CN1N=NC(F)=NC1=N,3.39973,1.45955,1.02769,2.0004,65.25,-0.26,-0.0953,0.1647,1048.1521,0.089592,-490.19362,-490.186319,-490.185375,-490.225699,26.673,-1263.914195093,-1270.885820083,-1277.996752071,-1173.448732599 -gdb_133259,Cn1c(=O)nc(nn1)F,3.43492,1.46351,1.03288,3.0128,59.99,-0.2789,-0.1058,0.1731,1028.0333,0.077074,-510.094118,-510.086871,-510.085926,-510.126298,25.812,-1213.74673307,-1219.863690802,-1226.380999276,-1130.082213118 -gdb_133260,CN1N=NC=C(F)C1=N,2.51908,1.82251,1.06446,0.7119,69.82,-0.2364,-0.0688,0.1676,1029.7954,0.101222,-474.126834,-474.119338,-474.118394,-474.158897,27.88,-1370.609550363,-1378.347991351,-1386.051919344,-1273.756673758 -gdb_133261,Cn1c(=O)c(cnn1)F,2.53373,1.82711,1.06867,0.9324,64.69,-0.2642,-0.078,0.1862,1012.6029,0.088782,-494.02724,-494.019789,-494.018845,-494.059423,26.987,-1320.384357512,-1327.262483661,-1334.373415649,-1230.34434612 -gdb_133262,CN=C1C=C(F)NN=N1,3.99495,1.12304,0.88136,3.1035,73.67,-0.2213,-0.0626,0.1586,1219.0599,0.099538,-474.113783,-474.105564,-474.104619,-474.147482,29.164,-1362.419930404,-1369.7046823851,-1377.4079828691,-1266.5936585231 -gdb_133263,CN=C1C=C(F)ON=N1,1.55437,1.05352,0.64199,4.5958,65.89,-0.2521,-0.0352,0.2168,1589.4533,0.081963,-494.087819,-494.076274,-494.07533,-494.12972,33.747,-1358.3982252231,-1362.7073295261,-1369.8182615141,-1274.456346293 -gdb_133264,CN=C1C=CNN=C1F,3.11292,1.47592,1.00749,3.7966,77.19,-0.2033,-0.0333,0.17,1107.8951,0.11279,-458.090664,-458.082632,-458.081688,-458.123628,29.533,-1496.516721177,-1504.807997594,-1513.104921592,-1393.851856214 -gdb_133265,CN=c1cconc1F,3.14686,1.46864,1.0076,1.5068,72.22,-0.2379,-0.0604,0.1775,1092.4972,0.099552,-477.933211,-477.925399,-477.924455,-477.966211,28.349,-1409.984485095,-1417.5252607481,-1425.2291887411,-1314.079774589 -gdb_133266,CN=C1C=NNC(F)=C1,3.85514,1.1115,0.86745,2.5324,76.54,-0.208,-0.0423,0.1657,1248.2292,0.112535,-458.088221,-458.080138,-458.079194,-458.121233,29.536,-1494.98371669,-1503.242990148,-1511.539914146,-1392.3489721591 -gdb_133267,CN=c1cn[nH]c(n1)F,2.96631,1.35127,0.93369,2.4928,71.64,-0.2316,-0.048,0.1836,1160.8035,0.101138,-474.158374,-474.150423,-474.149479,-474.191677,28.262,-1390.401184223,-1397.854108616,-1405.558036609,-1294.3264187781 -gdb_133268,CN=c1cn[nH]cc1F,2.47191,1.57784,0.96894,3.7215,77.46,-0.2033,-0.0367,0.1667,1140.6863,0.113,-458.082468,-458.074519,-458.073574,-458.11514,29.334,-1491.373657413,-1499.717017077,-1508.013313566,-1388.525559822 -gdb_133269,CN=c1cc(onc1)F,3.93384,1.1138,0.8728,1.1542,72.17,-0.2371,-0.0675,0.1696,1229.0573,0.099208,-477.936104,-477.928139,-477.927195,-477.969781,28.392,-1411.799868632,-1419.244635408,-1426.948563401,-1316.319981719 -gdb_133270,CN=c1cnoc(n1)F,3.03348,1.34744,0.93839,0.8252,67.56,-0.2647,-0.0696,0.195,1143.2044,0.087969,-494.007325,-493.999658,-493.998714,-494.040273,27.106,-1307.887515777,-1314.630099982,-1321.74103197,-1218.32754877 -gdb_133271,CN=c1cnocc1F,2.5099,1.53736,0.95901,0.7184,73.46,-0.2333,-0.0602,0.1731,1136.9444,0.09936,-477.92528,-477.917301,-477.916356,-477.959131,28.411,-1405.007711216,-1412.443692866,-1420.14699335,-1309.637010869 -gdb_133272,CN=c1cnonc1F,2.59345,1.55575,0.97826,3.599,69.28,-0.2631,-0.0824,0.1807,1105.2288,0.086899,-493.94468,-493.93686,-493.935916,-493.977944,27.741,-1268.577214472,-1275.2237898,-1282.3347217881,-1179.215540309 -gdb_133273,CN=C1N=CON=C1F,2.64467,1.59879,1.00256,2.4278,67.7,-0.2628,-0.0632,0.1996,1084.176,0.088123,-493.997457,-493.989804,-493.98886,-494.030298,27.156,-1301.695256965,-1308.446626296,-1315.557558284,-1212.068146495 -gdb_133274,CN=C1N=NOC(F)=N1,1.57189,1.08493,0.65301,4.6896,60.8,-0.2794,-0.0312,0.2482,1551.4493,0.070885,-510.159104,-510.147479,-510.146535,-510.202232,32.541,-1254.526032944,-1257.895756274,-1264.413692257,-1177.731481524 -gdb_133275,CN=C1N=NOC=C1F,2.48832,1.60064,0.97993,0.4153,71.25,-0.2423,-0.0857,0.1566,1103.4351,0.085897,-493.961537,-493.953426,-493.952481,-493.994727,28.81,-1279.155133685,-1285.619103894,-1292.729408373,-1189.747023856 -gdb_133276,CN=C1N=NON=C1F,2.57204,1.62637,1.00248,2.3567,66.09,-0.2705,-0.1007,0.1698,1069.2723,0.074031,-509.979228,-509.971394,-509.97045,-510.012329,27.613,-1141.65222406,-1147.400834009,-1153.918769992,-1058.565639897 -gdb_133277,CN=C1NN=C(F)C=C1,4.83082,1.03589,0.85758,0.1948,75.05,-0.2108,-0.0611,0.1497,1258.1536,0.112912,-458.098388,-458.090606,-458.089661,-458.130797,29.151,-1501.363600693,-1509.81175436,-1518.108050849,-1398.350468235 -gdb_133278,CN=C1NN=C(F)C=N1,5.19695,1.02857,0.8632,0.8799,72.01,-0.218,-0.0871,0.1309,1241.0071,0.100812,-474.144224,-474.136292,-474.135348,-474.177538,28.355,-1381.521931873,-1388.986778937,-1396.69070693,-1285.454069027 -gdb_133279,CN=C1NN=C(F)N=C1,5.08997,1.05048,0.87556,2.2996,70.76,-0.2263,-0.0832,0.143,1223.3058,0.101047,-474.146705,-474.139006,-474.138061,-474.179213,28.137,-1383.078781702,-1390.689838363,-1398.393138847,-1286.505146602 -gdb_133280,CN=C1NN=CC(F)=C1,3.8243,1.1292,0.8766,1.4544,75.32,-0.2127,-0.0567,0.156,1236.2488,0.11297,-458.095488,-458.087702,-458.086757,-458.127912,29.059,-1499.543824593,-1507.989468224,-1516.285764713,-1396.54010477 -gdb_133281,CN=C1NN=CC(F)=N1,2.92074,1.36591,0.93605,1.5715,71.49,-0.2251,-0.0765,0.1486,1159.1284,0.101311,-474.157506,-474.149676,-474.148732,-474.190581,28.007,-1389.856506411,-1397.385359393,-1405.089287386,-1293.638668914 -gdb_133282,CN=C1NN=CC=C1F,2.45978,1.63765,0.98924,1.951,75.52,-0.2118,-0.0507,0.1611,1122.4913,0.113229,-458.093938,-458.086177,-458.085233,-458.126315,28.897,-1498.571185643,-1507.032516999,-1515.329440997,-1395.537972897 -gdb_133283,CN=c1c(ncn[nH]1)F,2.56929,1.64602,1.00965,2.7511,70.49,-0.2302,-0.0661,0.1641,1089.5694,0.101551,-474.151212,-474.143561,-474.142617,-474.183621,27.911,-1385.906964765,-1393.548141858,-1401.252069851,-1289.271206274 -gdb_133284,CN=C1NN=NC(F)=C1,4.03277,1.13415,0.89018,2.2178,71.26,-0.2344,-0.08,0.1544,1206.6098,0.100596,-474.123416,-474.115724,-474.11478,-474.155901,28.147,-1368.464724601,-1376.080173825,-1383.784101818,-1271.876656794 -gdb_133285,CN=C1NN=NC(F)=N1,3.10623,1.35455,0.94875,1.7559,66.84,-0.2516,-0.0977,0.1539,1132.1022,0.089267,-490.185821,-490.178195,-490.177251,-490.218685,26.896,-1259.020252402,-1265.787936967,-1272.898868955,-1169.047384473 -gdb_133286,CN=c1c(cnn[nH]1)F,2.50613,1.62271,0.99111,1.4951,71.5,-0.235,-0.0704,0.1646,1103.7708,0.100713,-474.11612,-474.108398,-474.107454,-474.148593,28.156,-1363.886418937,-1371.483042891,-1379.186970884,-1267.290821022 -gdb_133287,CN=C1ON=C(F)C=C1,4.77976,1.06188,0.87355,2.3037,71.75,-0.239,-0.0808,0.1581,1227.729,0.099196,-477.944213,-477.936328,-477.935383,-477.977208,28.513,-1416.888339113,-1424.383306609,-1432.086607093,-1320.980491062 -gdb_133288,CN=C1ON=C(F)C=N1,4.91171,1.08691,0.89491,1.4556,67.73,-0.256,-0.1063,0.1497,1189.5964,0.087031,-493.985025,-493.977201,-493.976257,-494.018593,27.674,-1293.894065077,-1300.538130369,-1307.649062357,-1204.72315365 -gdb_133289,CN=C1ON=C(F)N=C1,5.05144,1.07409,0.89064,1.6294,67.39,-0.2584,-0.1043,0.1542,1194.6575,0.087487,-493.992589,-493.984819,-493.983875,-494.025759,27.368,-1298.640543153,-1305.318493931,-1312.429425919,-1209.219883144 -gdb_133290,CN=C1ON=CC(F)=C1,3.87671,1.13883,0.88508,1.5926,71.77,-0.2367,-0.0772,0.1594,1213.8754,0.09903,-477.941798,-477.933826,-477.932882,-477.974982,28.6,-1415.372904878,-1422.8132790911,-1430.517207084,-1319.583656028 -gdb_133291,CN=C1ON=CC(F)=N1,3.86492,1.20329,0.92287,2.4331,66.97,-0.2577,-0.0988,0.1589,1161.0625,0.087167,-493.996616,-493.988742,-493.987798,-494.030212,27.619,-1301.1675218961,-1307.780211738,-1314.891143726,-1212.014180721 -gdb_133292,CN=C1ON=CC=C1F,2.44391,1.6721,0.99897,2.3441,71.95,-0.2381,-0.0723,0.1657,1101.4661,0.099322,-477.941015,-477.933073,-477.932129,-477.974153,28.4,-1414.881565331,-1422.340764814,-1430.044692807,-1319.063451067 -gdb_133293,CN=c1c(ncno1)F,2.5583,1.67789,1.01972,0.6735,66.74,-0.2612,-0.0893,0.1719,1068.7978,0.087744,-493.998103,-493.990271,-493.989327,-494.031507,27.298,-1302.100627779,-1308.739672999,-1315.850604987,-1212.826804876 -gdb_133294,CN=C1ON=NC(F)=C1,4.07095,1.13922,0.89507,1.1291,68.22,-0.2549,-0.1046,0.1503,1189.1642,0.08626,-493.975444,-493.967415,-493.966471,-494.009146,28.152,-1287.881901348,-1294.3973272951,-1301.5082592831,-1198.795076127 -gdb_133295,CN=C1ON=NC(F)=N1,4.05954,1.20099,0.93355,1.0599,63.21,-0.2749,-0.1245,0.1504,1137.7862,0.074591,-510.028146,-510.020241,-510.019297,-510.062275,27.058,-1172.348709322,-1178.052766132,-1184.570702115,-1089.907204411 -gdb_133296,CN=C1ON=NC=C1F,2.5171,1.6356,0.99753,1.1096,68.68,-0.2582,-0.0967,0.1615,1086.0564,0.086314,-493.971083,-493.962953,-493.962009,-494.004856,28.294,-1285.145334599,-1291.5973821371,-1298.7083141251,-1196.103062517 -gdb_133297,CNc1cnc(nn1)F,5.27294,1.02618,0.86469,5.3176,69.26,-0.2321,-0.0735,0.1585,1239.8791,0.101032,-474.162135,-474.154324,-474.15338,-474.195062,28.048,-1392.761245572,-1400.302021225,-1408.0059492181,-1296.450536743 -gdb_133298,CNc1ncc(nn1)F,5.09499,1.05085,0.87599,3.4832,69.4,-0.23,-0.0697,0.1603,1225.6305,0.100836,-474.165672,-474.157621,-474.156677,-474.199348,28.326,-1394.980744905,-1402.370918398,-1410.074846391,-1299.140040317 -gdb_133299,COc1cnc(nn1)F,5.21631,1.07096,0.89353,3.4781,63.79,-0.2532,-0.0827,0.1704,1185.7431,0.088958,-494.036787,-494.029447,-494.028503,-494.069058,26.386,-1326.3751859351,-1333.3229655831,-1340.4338975711,-1236.390395335 -gdb_133300,COc1ncc(nn1)F,5.15059,1.08112,0.89861,1.2467,63.97,-0.2513,-0.0827,0.1686,1180.286,0.088935,-494.035012,-494.027689,-494.026745,-494.067216,26.428,-1325.26135746,-1332.2198047611,-1339.330736749,-1235.234523757 -gdb_133301,c1c(c(c(nn1)N)N)F,2.40245,1.83038,1.04217,4.3572,69.04,-0.2255,-0.024,0.2015,1039.2949,0.102655,-474.174006,-474.166529,-474.165585,-474.205667,29.075,-1400.210404911,-1407.9607685701,-1415.664696563,-1303.105269688 -gdb_133302,NC1=C(F)C(=N)C=NN1,2.3126,1.89987,1.04519,4.7386,72.58,-0.2002,-0.0303,0.1699,1043.8472,0.102474,-474.146965,-474.139219,-474.138275,-474.179033,29.415,-1383.241934042,-1390.8234977801,-1398.527425773,-1286.392194982 -gdb_133303,NC1=C(F)C(=N)C=NO1,2.33301,1.90944,1.05093,2.6842,69.24,-0.2156,-0.0533,0.1624,1025.2067,0.088908,-493.995724,-493.988122,-493.987177,-494.027769,28.648,-1300.607783868,-1307.391156158,-1314.501460637,-1210.481176234 -gdb_133304,NC1=C(F)C(=N)N=NN1,2.36749,1.90775,1.05853,6.1007,68.96,-0.2135,-0.0532,0.1603,1018.0066,0.08974,-490.172541,-490.164798,-490.163854,-490.204833,28.825,-1250.686932882,-1257.381198894,-1264.492130882,-1160.355129805 -gdb_133305,NC1=C(F)C(=N)N=NO1,2.37587,1.87871,1.04976,3.1122,68.25,-0.2151,-0.0843,0.1308,1010.9944,0.074476,-510.033656,-510.02534,-510.024396,-510.066913,29.775,-1175.806283912,-1181.252434523,-1187.770370506,-1092.817591153 -gdb_133306,NC1=C(F)C(=N)NN=C1,2.32601,1.89796,1.04615,3.4991,71.93,-0.2011,-0.0386,0.1625,1043.1719,0.102456,-474.156276,-474.148639,-474.147695,-474.188196,29.419,-1389.084670341,-1396.73463256,-1404.438560553,-1292.142059949 -gdb_133307,NC1=C(F)C(=N)NN=N1,2.37803,1.91843,1.06254,1.6842,68.82,-0.2148,-0.0607,0.1541,1014.8192,0.090044,-490.185513,-490.178,-490.177056,-490.217383,28.622,-1258.82697963,-1265.665572712,-1272.7765047,-1168.230367755 -gdb_133308,NC1=C(F)C(=N)ON=C1,2.34435,1.89503,1.04889,4.7786,68.53,-0.2211,-0.0607,0.1604,1027.2678,0.088763,-494.003747,-493.996128,-493.995183,-494.035837,28.732,-1305.642288575,-1312.414993212,-1319.525297691,-1215.543918846 -gdb_133309,NC1=C(F)C(=N)ON=N1,2.39222,1.91582,1.06457,3.4504,65.7,-0.2326,-0.0867,0.1458,1000.1803,0.076033,-510.038355,-510.030743,-510.029799,-510.070492,28.359,-1178.754948703,-1184.64286565,-1191.160801633,-1095.063445864 -gdb_133310,c1c(=O)c(c(on1)N)F,2.33414,1.9141,1.05227,4.564,63.1,-0.2365,-0.0618,0.1748,1005.8313,0.076431,-513.893328,-513.885821,-513.884877,-513.925308,27.905,-1248.6243107991,-1254.5787437,-1261.096679683,-1165.194479213 -gdb_133311,NC1=C(F)C(=O)N=NO1,2.03248,0.9883,0.71049,3.3071,54.93,-0.2457,-0.0797,0.166,1439.4313,0.05834,-530.020145,-530.00862,-530.007676,-530.063115,33.441,-1179.598948308,-1182.142869794,-1188.067809772,-1109.4428145991 -gdb_133312,c1c(c(c(=O)[nH]n1)F)N,2.3466,1.89523,1.04924,4.817,65.92,-0.2257,-0.0465,0.1792,1022.451,0.090575,-494.064566,-494.057157,-494.056213,-494.096322,28.17,-1343.8067584461,-1350.711239973,-1357.822171961,-1253.498800711 -gdb_133313,c1(c(nn[nH]c1=O)N)F,2.39144,1.9211,1.0658,3.0315,62.81,-0.2376,-0.0679,0.1697,993.987,0.078061,-510.093074,-510.085738,-510.084794,-510.124841,27.454,-1213.091613674,-1219.152723105,-1225.670659088,-1129.167932505 -gdb_133314,c1c(c(c(=O)on1)F)N,2.35629,1.90344,1.05353,6.8108,62.54,-0.2437,-0.0703,0.1734,1006.2581,0.076651,-513.906762,-513.899306,-513.898361,-513.938692,27.801,-1257.054266705,-1263.0407025651,-1269.5580110391,-1173.593059669 -gdb_133315,c1(c(nnoc1=O)N)F,2.40026,1.92778,1.0695,5.5671,59.68,-0.2542,-0.0947,0.1596,978.8613,0.063896,-529.940511,-529.933029,-529.932085,-529.972534,27.418,-1129.6278966021,-1134.7088369751,-1140.6337769531,-1052.60242187 -gdb_133316,c1c(c(c(nn1)N)O)F,2.42225,1.84112,1.04677,3.9583,64.9,-0.228,-0.0286,0.1994,1019.3207,0.089623,-494.049095,-494.041671,-494.040727,-494.080724,28.6,-1334.0985667071,-1340.9936355991,-1348.104567587,-1243.710915329 -gdb_133317,c1c(c(c(nn1)N)F)O,2.38074,1.87956,1.05111,4.1485,64.97,-0.2313,-0.0295,0.2018,1021.0967,0.089644,-494.048721,-494.04129,-494.040346,-494.080373,28.558,-1333.863878341,-1340.75455467,-1347.865486658,-1243.49065967 -gdb_133318,c1c(c(c(nn1)N)F)F,2.38664,1.83671,1.03858,2.6829,61.32,-0.2409,-0.0419,0.199,1006.2977,0.077014,-518.065488,-518.058319,-518.057375,-518.097064,27.107,-1247.825491842,-1253.992022785,-1260.509958768,-1164.1772871241 -gdb_133319,c1c(c(c(nn1)F)N)O,2.41441,1.84997,1.04817,5.4218,64.69,-0.2309,-0.0268,0.2041,1016.9503,0.089563,-494.051268,-494.043811,-494.042867,-494.082917,28.679,-1335.462143764,-1342.336504859,-1349.447436847,-1245.0870425661 -gdb_133320,c1c(c(c(nn1)O)N)F,2.42144,1.83925,1.04602,3.6518,64.93,-0.2309,-0.0281,0.2028,1017.4995,0.089947,-494.056242,-494.048911,-494.047967,-494.087803,28.335,-1338.58337353,-1345.536800759,-1352.647732747,-1248.15305154 -gdb_133321,c1c(c(c(nn1)F)N)F,2.41552,1.80902,1.035,4.7584,60.84,-0.2454,-0.0387,0.2067,1001.1974,0.077136,-518.071343,-518.064216,-518.063272,-518.102862,27.057,-1251.499557037,-1257.692443358,-1264.210379341,-1167.815584306 -gdb_133322,NC1=C(F)C=NNC1=N,2.35959,1.86599,1.04249,0.6513,71.85,-0.1964,-0.0315,0.165,1036.8176,0.102652,-474.166894,-474.159346,-474.158402,-474.198666,29.336,-1395.747560903,-1403.4533714231,-1411.157299416,-1298.712079179 -gdb_133323,c1c(c(c(=O)[nH]n1)N)F,2.38195,1.86149,1.04542,1.8239,66.33,-0.2154,-0.041,0.1743,1016.5931,0.090786,-494.073383,-494.066054,-494.06511,-494.105036,28.013,-1349.339505299,-1356.294187546,-1363.405119534,-1258.966914137 -gdb_133324,NC1=C(F)C=NOC1=N,2.37737,1.86369,1.04507,2.71,68.42,-0.2172,-0.0536,0.1636,1021.0319,0.088801,-494.014226,-494.006603,-494.005659,-494.04626,28.798,-1312.217955386,-1318.988149987,-1326.099081975,-1222.084445153 -gdb_133325,c1c(c(c(=O)on1)N)F,2.39327,1.8668,1.04912,4.386,63.01,-0.2347,-0.0658,0.1689,1000.966,0.076706,-513.914654,-513.907228,-513.906284,-513.946532,27.722,-1262.0065677331,-1268.0118288631,-1274.5297648461,-1178.5127302291 -gdb_133326,c1c(c(c(nn1)O)N)F,2.42146,1.83925,1.04602,3.6514,64.93,-0.2309,-0.0281,0.2028,1017.4954,0.089948,-494.056241,-494.04891,-494.047966,-494.087802,28.334,-1338.582746021,-1345.53617325,-1352.647105238,-1248.152424031 -gdb_133327,c1c(c(c(nn1)F)N)O,2.41441,1.84997,1.04817,5.4218,64.69,-0.2309,-0.0268,0.2041,1016.9506,0.089563,-494.051268,-494.043811,-494.042867,-494.082917,28.679,-1335.462143764,-1342.336504859,-1349.447436847,-1245.087042566 -gdb_133328,c1c(c(c(nn1)F)N)F,2.41553,1.80915,1.03504,4.7559,60.84,-0.2454,-0.0388,0.2067,1001.1607,0.077143,-518.071336,-518.064213,-518.063269,-518.102853,27.051,-1251.495164474,-1257.690560831,-1264.208496814,-1167.809936725 -gdb_133329,NC1=C(F)N=NNC1=N,2.42579,1.8927,1.06353,2.6396,68.75,-0.2118,-0.0543,0.1575,1006.3501,0.090101,-490.19566,-490.188169,-490.187224,-490.227464,28.596,-1265.194313453,-1272.046711733,-1279.157016212,-1174.556285984 -gdb_133330,NC1=C(F)N=NNC1=O,2.44388,1.89149,1.06663,2.2754,63.3,-0.2303,-0.0641,0.1663,986.2997,0.078148,-510.100732,-510.093448,-510.092504,-510.132425,27.33,-1217.897077596,-1223.990817495,-1230.508753478,-1133.926960761 -gdb_133331,NC1=C(F)N=NOC1=N,2.44276,1.8736,1.06033,3.5212,65.87,-0.2339,-0.0788,0.155,995.1005,0.075656,-510.051564,-510.043706,-510.042762,-510.084028,28.728,-1187.043715084,-1192.777264817,-1199.2952008,-1103.557407688 -gdb_133332,NC1=C(F)N=NOC1=O,2.46149,1.87678,1.06487,4.589,60.46,-0.2505,-0.0901,0.1605,974.6824,0.06344,-529.950315,-529.942592,-529.941647,-529.982728,27.725,-1135.779994838,-1140.709705542,-1146.634018011,-1058.999248616 -gdb_133333,NC1=C(F)NN=CC1=N,2.35574,1.86774,1.0428,2.3967,72.73,-0.189,-0.0292,0.1599,1037.9183,0.102536,-474.153437,-474.145805,-474.144861,-474.185279,29.449,-1387.30317229,-1394.956272054,-1402.660200047,-1290.311616196 -gdb_133334,NC1=C(F)NN=NC1=N,2.408,1.88034,1.05672,3.8728,69.24,-0.2031,-0.0497,0.1534,1011.1499,0.089853,-490.179842,-490.172254,-490.17131,-490.211768,28.829,-1255.268376091,-1262.059905998,-1269.170837986,-1164.70690472 -gdb_133335,NC1=C(F)ON=CC1=N,2.37374,1.8842,1.05152,1.389,68.58,-0.2112,-0.059,0.1523,1018.9743,0.08929,-493.99878,-493.991352,-493.990408,-494.030595,28.285,-1302.525451372,-1309.418010228,-1316.528942216,-1212.254516668 -gdb_133336,c1c(=O)c(c(on1)F)N,2.38093,1.88647,1.05363,2.0404,63.08,-0.2284,-0.0715,0.1569,999.6045,0.076852,-513.894877,-513.887557,-513.886613,-513.926659,27.404,-1249.59632224,-1255.668099324,-1262.186035307,-1166.042243872 -gdb_133337,NC1=C(F)ON=NC1=N,2.47534,1.50481,0.9364,1.9997,80.11,-0.1842,-0.1062,0.078,1105.5542,0.072933,-510.057419,-510.048378,-510.047434,-510.091336,31.915,-1190.717780279,-1195.708986865,-1202.226922848,-1108.14324346 -gdb_133338,NC1=C(F)ON=NC1=O,1.9293,1.01846,0.73254,4.1084,54.65,-0.2655,-0.0663,0.1992,1422.6855,0.059086,-530.028722,-530.017583,-530.016638,-530.070999,32.53,-1184.981093001,-1187.767232961,-1193.69154543,-1114.390095555 -gdb_133339,NC1=CC(=N)C(F)=NN1,3.24578,1.37399,0.96703,5.4038,71.76,-0.2054,-0.0279,0.1775,1112.0016,0.102637,-474.159155,-474.151521,-474.150577,-474.191123,29.396,-1390.891268752,-1398.543113498,-1406.247041491,-1293.978778792 -gdb_133340,NC1=CC(=N)C(F)=NO1,3.27115,1.39629,0.97924,3.9042,68.08,-0.224,-0.0482,0.1758,1087.145,0.089149,-494.007717,-494.000221,-493.999277,-494.039664,28.56,-1308.133499305,-1314.983387549,-1322.094319537,-1217.945395789 -gdb_133341,NC1=CC(=N)NN=C1F,3.19736,1.39499,0.97182,2.4583,71.38,-0.2009,-0.0419,0.159,1106.5002,0.102209,-474.164182,-474.156543,-474.155599,-474.196117,29.73,-1394.045756495,-1401.694463696,-1409.398391689,-1297.112558738 -gdb_133342,NC1=CC(=N)ON=C1F,3.2046,1.41539,0.98224,4.6345,68.06,-0.2232,-0.0614,0.1618,1083.3043,0.088685,-494.011558,-494.003994,-494.00305,-494.043586,28.927,-1310.543761374,-1317.350979006,-1324.461910994,-1220.406486087 -gdb_133343,c1c(=O)c(noc1N)F,3.25602,1.40554,0.98221,5.9788,62.25,-0.2477,-0.0561,0.1915,1067.5341,0.076571,-513.902438,-513.894996,-513.894052,-513.934382,27.869,-1254.340917789,-1260.3361387751,-1266.854074758,-1170.888495879 -gdb_133344,c1c(c(n[nH]c1=O)F)N,3.23104,1.39342,0.97396,4.1538,65.49,-0.2291,-0.0497,0.1793,1082.4211,0.090326,-494.073056,-494.065663,-494.064719,-494.104794,28.441,-1349.134309856,-1356.048831527,-1363.1597635151,-1258.815056959 -gdb_133345,c1c(c(noc1=O)F)N,3.23181,1.41336,0.98352,6.7551,62.03,-0.2504,-0.0705,0.1798,1061.1257,0.076463,-513.915506,-513.90802,-513.907075,-513.947486,28.041,-1262.5412054011,-1268.508815991,-1275.026124465,-1179.111373815 -gdb_133346,NC1=CC(F)=NNC1=N,3.2584,1.36948,0.96429,2.2021,71.1,-0.1989,-0.0306,0.1682,1103.7842,0.102282,-474.174902,-474.167162,-474.166218,-474.207115,29.591,-1400.772652975,-1408.357981767,-1416.0619097601,-1304.01390272 -gdb_133347,c1c(c(=O)[nH]nc1F)N,3.27596,1.37455,0.96834,3.0647,65.69,-0.2181,-0.041,0.1771,1081.6941,0.090448,-494.080639,-494.073143,-494.072199,-494.112649,28.254,-1353.892710603,-1360.742598847,-1367.8535308351,-1263.744140154 -gdb_133348,NC1=CC(F)=NOC1=N,3.21895,1.39847,0.97492,4.326,67.62,-0.2237,-0.053,0.1707,1081.6591,0.088674,-494.021522,-494.013781,-494.012837,-494.054037,28.814,-1316.79626105,-1323.492409589,-1330.603341577,-1226.964582646 -gdb_133349,c1c(c(=O)onc1F)N,3.25833,1.39873,0.97863,5.6735,62.3,-0.2411,-0.0664,0.1748,1061.0715,0.076519,-513.920789,-513.913224,-513.91228,-513.953101,27.804,-1265.856335448,-1271.774372827,-1278.2923088101,-1182.63483685 -gdb_133350,NC1=CNN=C(F)C1=N,2.45599,1.80959,1.04283,4.3616,72.77,-0.1877,-0.0277,0.1601,1038.5362,0.102817,-474.160362,-474.152837,-474.151893,-474.192087,29.383,-1391.648672115,-1399.368915342,-1407.072843335,-1294.583697468 -gdb_133351,NC1=CON=C(F)C1=N,2.45727,1.81413,1.04459,2.8658,67.94,-0.2159,-0.0578,0.158,1024.12,0.089552,-494.00051,-493.993182,-493.992238,-494.032205,28.236,-1303.611041942,-1310.566351698,-1317.677283686,-1213.264806158 -gdb_133352,c1c(c(=O)c(no1)F)N,2.47743,1.81575,1.04874,4.4031,62.75,-0.2326,-0.0731,0.1595,1007.0411,0.076995,-513.892092,-513.884826,-513.883882,-513.923811,27.423,-1247.8487096751,-1253.954372245,-1260.472308228,-1164.25509824 -gdb_133353,NC1=[NH+]C(=N)C(F)=N[N-]1,3.26064,1.4347,0.99751,4.4302,66.62,-0.2295,-0.0482,0.1813,1068.6346,0.090704,-490.222353,-490.214988,-490.214044,-490.254138,28.165,-1281.94441119,-1288.875875604,-1295.986807592,-1191.29446105 -gdb_133354,NC1=NC(=N)C(F)=NO1,3.28403,1.46476,1.01321,5.0621,62.58,-0.2542,-0.0533,0.201,1042.0064,0.077503,-510.076134,-510.068689,-510.067745,-510.108266,27.585,-1202.461611214,-1208.454322164,-1214.972258147,-1118.76697083 -gdb_133355,NC1=NC(=N)NN=C1F,3.22526,1.46427,1.00709,3.9631,66.74,-0.2131,-0.0564,0.1567,1058.744,0.090216,-490.228645,-490.220744,-490.2198,-490.261514,28.948,-1285.892697818,-1292.487817408,-1299.598749396,-1195.922967434 -gdb_133356,NC1=NC(=N)ON=C1F,3.22262,1.48037,1.01439,4.815,63.38,-0.2427,-0.0765,0.1662,1040.0605,0.076578,-510.069827,-510.062126,-510.061182,-510.102465,28.162,-1198.503911951,-1204.335980597,-1210.85391658,-1115.126791121 -gdb_133357,c1(=O)c(noc(n1)N)F,3.29386,1.47325,1.01796,5.5355,56.88,-0.2651,-0.0665,0.1986,1021.7352,0.064596,-529.970764,-529.963046,-529.962101,-530.004026,26.996,-1148.6119263791,-1153.544774628,-1159.469087097,-1072.363935298 -gdb_133358,c1(c(n[nH]c(=O)n1)F)N,3.25322,1.46055,1.008,4.5027,61.22,-0.2478,-0.0647,0.1831,1037.608,0.078219,-510.132534,-510.124984,-510.12404,-510.164808,27.663,-1237.853118814,-1243.779941319,-1250.297877302,-1154.247584708 -gdb_133359,c1(c(noc(=O)n1)F)N,3.2456,1.48019,1.01657,6.6606,57.53,-0.2787,-0.0871,0.1916,1018.263,0.064829,-529.974465,-529.967152,-529.966208,-530.006515,26.857,-1150.934337188,-1156.121326582,-1162.04626656,-1073.925805199 -gdb_133360,NC1=NC(F)=NNC1=N,3.27746,1.44392,1.00233,2.8326,66.32,-0.2143,-0.0456,0.1686,1056.6801,0.091242,-490.236885,-490.2296,-490.228656,-490.268582,28.036,-1291.063371978,-1298.045037112,-1305.1559691,-1200.358201046 -gdb_133361,c1(c(=O)[nH]nc(n1)F)N,3.28815,1.44873,1.00565,2.3811,61.04,-0.2344,-0.0573,0.177,1035.5682,0.079327,-510.140517,-510.133446,-510.132502,-510.172054,26.78,-1242.862523161,-1249.089922477,-1255.60785846,-1158.794514922 -gdb_133362,NC1=NC(F)=NOC1=N,3.23284,1.47377,1.01229,3.9584,62.55,-0.2456,-0.0701,0.1755,1035.8594,0.077788,-510.083983,-510.076783,-510.075839,-510.115812,27.122,-1207.386929355,-1213.53338001,-1220.051315993,-1123.502153744 -gdb_133363,c1(c(=O)onc(n1)F)N,3.26682,1.47359,1.01552,4.6366,57.4,-0.2643,-0.0849,0.1794,1015.9783,0.065616,-529.98088,-529.973851,-529.972907,-530.012529,26.145,-1154.959807423,-1160.325009373,-1166.249949351,-1077.699644325 -gdb_133364,c1c(c(c(nn1)N)N)F,2.40245,1.83038,1.04217,4.3572,69.04,-0.2255,-0.024,0.2015,1039.2949,0.102655,-474.174006,-474.166529,-474.165585,-474.205667,29.075,-1400.210404911,-1407.96076857,-1415.664696563,-1303.105269688 -gdb_133365,c1c(c(c(nn1)N)F)O,2.38075,1.87979,1.05119,4.1458,64.96,-0.2313,-0.0295,0.2018,1021.0267,0.089662,-494.048699,-494.041271,-494.040327,-494.080348,28.547,-1333.850073143,-1340.742631999,-1347.853563987,-1243.474971945 -gdb_133366,c1c(c(c(nn1)N)O)F,2.42225,1.84117,1.04679,3.9579,64.9,-0.228,-0.0286,0.1994,1019.3107,0.089622,-494.049096,-494.041671,-494.040727,-494.080725,28.602,-1334.099194216,-1340.993635599,-1348.104567587,-1243.711542838 -gdb_133367,c1c(c(c(nn1)N)F)F,2.38664,1.83672,1.03858,2.6829,61.32,-0.2409,-0.0419,0.199,1006.2959,0.077014,-518.065488,-518.058319,-518.057375,-518.097063,27.107,-1247.825491842,-1253.992022785,-1260.509958768,-1164.176659615 -gdb_133368,NC1=NNC(=N)C(F)=N1,3.13861,1.47625,1.00497,2.5871,67.28,-0.2043,-0.0644,0.1399,1066.3969,0.090933,-490.224079,-490.216666,-490.215722,-490.255979,28.325,-1283.027491724,-1289.928835706,-1297.039767694,-1192.449705119 -gdb_133369,NC1=NNC(=N)C=C1F,3.13764,1.40574,0.97175,3.1817,71.4,-0.1963,-0.0459,0.1504,1109.6747,0.102216,-474.161421,-474.153783,-474.152839,-474.193401,29.577,-1392.313204146,-1399.962538856,-1407.666466849,-1295.408244294 -gdb_133370,NC1=NNC(=N)N=C1F,3.18493,1.47305,1.00853,3.8457,67.23,-0.2075,-0.0676,0.14,1063.4232,0.090644,-490.223071,-490.21555,-490.214606,-490.255269,28.436,-1282.394962652,-1289.228535662,-1296.33946765,-1192.004173729 -gdb_133371,c1c(c(=O)[nH]nc1N)F,3.10572,1.40316,0.96762,4.7812,65.74,-0.218,-0.0547,0.1634,1095.6683,0.090566,-494.065632,-494.058298,-494.057354,-494.097385,28.02,-1344.47568304,-1351.427227742,-1358.53815973,-1254.165842778 -gdb_133372,c1(=O)c(nc(n[nH]1)N)F,3.133,1.48223,1.00699,3.9993,61.61,-0.2258,-0.0718,0.154,1047.0526,0.078889,-510.125406,-510.118229,-510.117284,-510.15708,27.114,-1233.380234662,-1239.541118024,-1246.058426498,-1149.398195156 -gdb_133373,c1c(c(n[nH]c1=O)N)F,3.17048,1.40226,0.97316,3.9995,65.52,-0.2178,-0.0559,0.1619,1086.4354,0.090408,-494.069176,-494.061826,-494.060882,-494.100923,28.18,-1346.699574936,-1353.641079494,-1360.752011482,-1256.38596962 -gdb_133374,c1(c(nc(=O)[nH]n1)F)N,3.2231,1.46783,1.00954,5.3897,61.39,-0.2327,-0.0754,0.1573,1042.1986,0.078609,-510.126806,-510.11957,-510.118626,-510.158623,27.208,-1234.258747262,-1240.382607593,-1246.900543576,-1150.366441543 -gdb_133375,NC1=NNC(F)=CC1=N,3.30548,1.36345,0.96565,1.7969,71.25,-0.1967,-0.0157,0.181,1102.6728,0.102332,-474.16798,-474.160316,-474.159372,-474.199886,29.721,-1396.429035677,-1404.062055153,-1411.765983146,-1299.477640159 -gdb_133376,NC1=NNC(F)=NC1=N,3.34131,1.42936,1.00137,2.613,65.95,-0.2169,-0.0266,0.1903,1057.4139,0.090953,-490.235732,-490.228212,-490.227268,-490.267708,28.451,-1290.339854101,-1297.17405462,-1304.284986608,-1199.80975818 -gdb_133377,NC1=NNC=C(F)C1=N,2.45195,1.79964,1.03838,3.236,72.33,-0.1896,-0.0215,0.1681,1039.9111,0.102654,-474.162333,-474.154717,-474.153773,-474.194131,29.632,-1392.885492354,-1400.548632262,-1408.252560255,-1295.866325864 -gdb_133378,NC1=NNN=C(F)C1=N,2.53656,1.82489,1.06175,2.2379,68.85,-0.2034,-0.0452,0.1581,1007.5151,0.090781,-490.200021,-490.192525,-490.191581,-490.231808,28.62,-1267.930880202,-1274.780140937,-1281.891072925,-1177.28218508 -gdb_133379,NC1=NOC(=N)C(F)=C1,3.07797,1.42444,0.97498,4.3083,67.65,-0.2277,-0.0648,0.1628,1093.8083,0.088919,-494.00798,-494.000465,-493.999521,-494.040082,28.483,-1308.298534172,-1315.136499745,-1322.247431733,-1218.207694551 -gdb_133380,NC1=NOC(=N)C(F)=N1,3.10325,1.50621,1.01517,2.8853,63.03,-0.2375,-0.0822,0.1553,1045.0267,0.07728,-510.069289,-510.061902,-510.060958,-510.101413,27.525,-1198.166312109,-1204.195418581,-1210.713354564,-1114.466651653 -gdb_133381,NC1=NOC(=N)C=C1F,3.14154,1.42527,0.98136,3.7801,67.32,-0.2253,-0.0649,0.1605,1086.0842,0.088735,-494.010366,-494.002803,-494.001859,-494.042469,28.732,-1309.795770646,-1316.603615787,-1323.714547775,-1219.705558534 -gdb_133382,NC1=NOC(=N)N=C1F,3.18831,1.48975,1.01707,4.823,62.93,-0.2412,-0.0852,0.156,1042.9198,0.076901,-510.065981,-510.058523,-510.057579,-510.098437,27.725,-1196.090512337,-1202.07506567,-1208.593001653,-1112.599184869 -gdb_133383,c1c(c(=O)onc1N)F,3.10569,1.42531,0.97812,6.0394,61.72,-0.2472,-0.0786,0.1686,1073.863,0.076789,-513.907807,-513.900472,-513.899527,-513.939706,27.488,-1257.7100136101,-1263.7723780591,-1270.2896865331,-1174.229353795 -gdb_133384,c1(c(=O)onc(n1)N)F,3.12624,1.50662,1.0177,4.534,57.33,-0.2548,-0.0974,0.1574,1025.9924,0.065096,-529.966636,-529.959418,-529.958474,-529.99854,26.607,-1146.021569227,-1151.268171976,-1157.1931119541,-1068.921420924 -gdb_133385,c1c(c(noc1=O)N)F,3.16532,1.42231,0.98227,5.4442,61.43,-0.2465,-0.0778,0.1687,1064.8987,0.076641,-513.911931,-513.904571,-513.903626,-513.943838,27.663,-1260.297860726,-1266.34453745,-1272.861845924,-1176.822220983 -gdb_133386,c1(c(nc(=O)on1)F)N,3.21654,1.4883,1.01884,6.1398,57.13,-0.263,-0.0977,0.1653,1021.7071,0.064842,-529.968647,-529.961395,-529.960451,-530.000742,26.663,-1147.283489826,-1152.5087572691,-1158.4336972471,-1070.303195742 -gdb_133387,NC1=NOC(F)=CC1=N,3.32371,1.38209,0.97645,1.6038,66.42,-0.2311,-0.0421,0.189,1080.9628,0.089132,-494.016525,-494.009021,-494.008077,-494.048504,28.502,-1313.660598577,-1320.505466749,-1327.616398737,-1223.492575349 -gdb_133388,c1c(=O)c(noc1F)N,3.34072,1.38857,0.981,0.8839,61.14,-0.248,-0.057,0.1909,1059.7846,0.076597,-513.912522,-513.905045,-513.904101,-513.944602,27.716,-1260.668718545,-1266.641976716,-1273.159912699,-1177.301637859 -gdb_133389,NC1=NOC(F)=NC1=N,3.35827,1.44726,1.0116,1.9346,61.36,-0.2506,-0.0518,0.1988,1037.2257,0.077631,-510.08355,-510.076126,-510.075182,-510.11571,27.359,-1207.115217958,-1213.121106597,-1219.63904258,-1123.438147826 -gdb_133390,c1(c(=O)nc(on1)F)N,3.38952,1.45269,1.01687,2.9403,56.17,-0.2653,-0.0687,0.1966,1016.7601,0.06488,-529.976737,-529.969195,-529.968251,-530.010375,26.605,-1152.360037636,-1157.403327469,-1163.3282674471,-1076.347989939 -gdb_133391,NC1=NOC=C(F)C1=N,2.44979,1.8048,1.03965,0.5821,67.11,-0.2247,-0.0505,0.1741,1025.4553,0.089312,-494.005362,-493.9979,-493.996955,-494.037193,28.535,-1306.65571561,-1313.52693916,-1320.637243639,-1216.39482105 -gdb_133392,c1c(c(=O)c(no1)N)F,2.46439,1.80817,1.04326,1.5186,62,-0.2409,-0.067,0.1739,1008.3387,0.076744,-513.89714,-513.88972,-513.888776,-513.929017,27.749,-1251.0163751071,-1257.0254012911,-1263.543337274,-1167.5219100941 -gdb_133393,NC1=NON=C(F)C1=N,2.52457,1.81802,1.0574,2.9045,63.85,-0.2418,-0.0812,0.1605,998.8464,0.076812,-510.021854,-510.014495,-510.013551,-510.053654,27.842,-1168.400422694,-1174.447099418,-1180.965035401,-1084.497449322 -gdb_133394,c1(=O)c(nonc1F)N,2.54159,1.82124,1.06134,3.0648,58.93,-0.2572,-0.0996,0.1576,982.0671,0.064174,-529.909633,-529.902307,-529.901362,-529.941489,27.099,-1110.2516737,-1115.430505477,-1121.354817946,-1033.121404965 -gdb_133395,FC1=C(F)C(=N)C=NO1,2.34849,1.88129,1.04454,1.7577,59.82,-0.2482,-0.074,0.1743,989.3622,0.064194,-537.884315,-537.877361,-537.876417,-537.916054,25.503,-1146.4087422801,-1151.821634914,-1157.746574892,-1069.6003856621 -gdb_133396,OC1=C(F)C(=N)N=NO1,1.93964,1.06497,0.76434,1.3685,57.1,-0.2484,-0.0519,0.1965,1371.3002,0.058672,-530.005548,-529.994797,-529.993853,-530.046352,32.188,-1170.439199435,-1173.468812887,-1179.393752865,-1098.923881232 -gdb_133397,FC1=C(F)C(=N)N=NO1,1.96129,1.0268,0.7409,3.0895,53.56,-0.2623,-0.0656,0.1967,1376.9775,0.04588,-554.02353,-554.012958,-554.012014,-554.064374,30.986,-1085.1632363711,-1087.4166211901,-1092.7485651631,-1020.4457231651 -gdb_133398,FC1=C(F)C(=N)NN=C1,2.33516,1.86304,1.03628,2.8054,63.14,-0.2245,-0.0591,0.1653,1007.8009,0.077542,-518.047719,-518.040681,-518.039737,-518.079381,26.41,-1236.6752844211,-1242.924019043,-1249.441955026,-1153.0810454771 -gdb_133399,OC1=C(F)C=NOC1=N,2.39342,1.87604,1.05169,0.279,63.39,-0.2397,-0.0687,0.171,1000.4453,0.076971,-513.88847,-513.881439,-513.880495,-513.920071,26.523,-1245.575872077,-1251.828999262,-1258.346935245,-1161.9082145801 -gdb_133400,FC1=C(F)C(=N)ON=C1,2.34853,1.86164,1.03847,2.1567,59.52,-0.2522,-0.0825,0.1696,992.1685,0.063822,-537.893132,-537.886103,-537.885159,-537.924987,25.738,-1151.9414891331,-1157.3073185921,-1163.2322585701,-1075.205923559 -gdb_133401,FC1=C(F)C(=N)ON=N1,2.40537,1.88603,1.05714,0.149,56.37,-0.2726,-0.111,0.1616,964.1465,0.051185,-553.92574,-553.918747,-553.917803,-553.957634,25.222,-1023.799131261,-1028.2983707911,-1033.6303147641,-953.465412505 -gdb_133402,c1c(=O)c(c(on1)F)F,2.35079,1.88313,1.04556,1.6108,54.19,-0.2739,-0.0869,0.187,970.8755,0.051764,-557.779473,-557.772638,-557.771694,-557.811144,24.642,-1092.8903821971,-1097.4893956581,-1102.8213396311,-1022.7769191 -gdb_133403,OC1=C(F)C(=O)N=NO1,2.02061,0.99273,0.71931,1.013,51.26,-0.2559,-0.0877,0.1682,1413.9003,0.046918,-549.898227,-549.887514,-549.88657,-549.940209,31.09,-1115.3652445411,-1117.530150591,-1122.862094564,-1051.3266960731 -gdb_133404,FC1=C(F)C(=O)N=NO1,1.92897,1.01503,0.74203,1.9676,47.83,-0.2715,-0.1027,0.1687,1370.6516,0.03428,-573.915513,-573.905037,-573.904093,-573.956902,29.787,-1029.6525352131,-1031.077608152,-1035.8165561201,-972.0145785451 -gdb_133405,c1c(c(c(=O)[nH]n1)F)F,2.35758,1.85672,1.03869,2.8855,57.46,-0.2526,-0.0694,0.1832,987.9193,0.065714,-537.954441,-537.947642,-537.946698,-537.985949,25.066,-1190.413438414,-1195.923594943,-1201.848534921,-1113.460127217 -gdb_133406,c1c(c(c(=O)on1)F)F,2.36343,1.86491,1.04239,3.7709,53.95,-0.281,-0.0955,0.1855,972.3201,0.051795,-557.793701,-557.786875,-557.785931,-557.825374,24.645,-1101.8185802491,-1106.4232412911,-1111.7551852641,-1031.70637217 -gdb_133407,FC1=C(F)C(=O)ON=N1,2.41901,1.8915,1.06149,2.0874,50.79,-0.3033,-0.1232,0.1801,944.1092,0.039131,-573.824685,-573.817896,-573.816952,-573.856392,24.118,-972.6571477611,-976.3958463831,-981.1347943511,-908.9436489551 -gdb_133408,OC1=CC(=N)C(F)=NN1,3.25877,1.37462,0.96804,4.9643,67.34,-0.2156,-0.0366,0.179,1088.8605,0.089693,-494.032364,-494.024856,-494.023912,-494.064292,28.462,-1323.599713628,-1330.442071764,-1337.553003752,-1233.3996874411 -gdb_133409,FC1=CC(=N)C(F)=NO1,3.29185,1.36891,0.96685,0.574,58.65,-0.2573,-0.0697,0.1876,1045.7098,0.064567,-537.900762,-537.893987,-537.893043,-537.932321,25.258,-1156.729382803,-1162.2545995481,-1168.1795395261,-1079.808074565 -gdb_133410,FC1=CC(=N)NN=C1F,3.1296,1.39476,0.96479,1.137,62.47,-0.2244,-0.0653,0.1591,1071.2158,0.077343,-518.055023,-518.047987,-518.047043,-518.086737,26.585,-1241.258610157,-1247.5085997971,-1254.0265357801,-1157.697001681 -gdb_133411,FC1=CC(=N)ON=C1F,3.13397,1.41521,0.97495,1.3921,58.9,-0.255,-0.0868,0.1681,1048.1327,0.063785,-537.899869,-537.892895,-537.891951,-537.931717,25.781,-1156.169017266,-1161.56935972,-1167.494299698,-1079.4290591291 -gdb_133412,c1c(=O)c(noc1F)F,3.28084,1.3759,0.96937,2.4266,53.29,-0.2778,-0.0821,0.1957,1027.2099,0.05203,-557.793085,-557.786392,-557.785447,-557.82464,24.453,-1101.4320347051,-1106.1201544441,-1111.451470908,-1031.2457805641 -gdb_133413,c1c(c(n[nH]c1=O)F)F,3.16274,1.39204,0.9666,1.0548,56.88,-0.2533,-0.076,0.1774,1047.877,0.065524,-537.962095,-537.955338,-537.954394,-537.993591,25.189,-1195.2163923,-1200.752904207,-1206.677844185,-1118.2555509951 -gdb_133414,c1c(c(noc1=O)F)F,3.15748,1.41242,0.97588,3.2733,53.31,-0.2861,-0.1004,0.1856,1027.0445,0.051733,-557.800808,-557.794041,-557.793096,-557.832458,24.691,-1106.278286712,-1110.9199707851,-1116.2512872491,-1036.151645926 -gdb_133415,c1c(nnc(n1)C=O)F,5.51327,1.05236,0.88369,4.2861,61.62,-0.2655,-0.1031,0.1624,1148.6062,0.064985,-492.834609,-492.827724,-492.826779,-492.866616,24.348,-1199.849291247,-1205.305482002,-1211.229794471,-1123.069800043 -gdb_133416,C#Cc1ncc(nn1)F,6.17722,1.04834,0.89624,2.281,69.83,-0.2579,-0.0904,0.1675,1146.7554,0.064791,-455.65915,-455.652228,-455.651284,-455.690818,25.523,-1226.423042379,-1231.85664281,-1237.781582788,-1149.686849296 -gdb_133417,c1c(nnc(n1)C#N)F,6.16259,1.05212,0.89869,4.4514,62.93,-0.2829,-0.1141,0.1688,1118.2957,0.054373,-471.758261,-471.751692,-471.750748,-471.789713,23.527,-1140.011915534,-1144.777846389,-1150.109790362,-1069.517554474 -gdb_133418,FC1=CON=C(F)C1=N,2.47783,1.75416,1.02706,1.2868,59.27,-0.2529,-0.0722,0.1807,993.8579,0.06458,-537.889099,-537.8823,-537.881356,-537.92065,25.345,-1149.410745336,-1154.920901865,-1160.845841843,-1072.484417026 -gdb_133419,c1c(c(=O)c(no1)F)F,2.49716,1.75159,1.02948,3.1703,53.97,-0.2778,-0.0886,0.1892,978.248,0.052041,-557.779711,-557.772982,-557.772038,-557.811269,24.54,-1093.0397293391,-1097.705258754,-1103.037202727,-1022.855357725 -gdb_133420,FC1=NC(=N)C(F)=NO1,3.31961,1.43059,0.99975,1.3103,53.89,-0.2884,-0.0792,0.2093,1003.8888,0.052999,-553.963596,-553.956954,-553.95601,-553.995241,24.089,-1047.5541119651,-1052.273607154,-1057.605551127,-977.064143468 -gdb_133421,c1(=O)c(noc(n1)O)F,3.32288,1.46988,1.01909,4.338,52.53,-0.2818,-0.0831,0.1988,1001.4762,0.052999,-549.840431,-549.8336,-549.832656,-549.872189,24.801,-1079.097734377,-1083.698630365,-1089.030574338,-1008.6435338931 -gdb_133422,c1(=O)c(noc(n1)F)F,3.33537,1.43638,1.00401,2.0036,48.51,-0.2985,-0.0975,0.201,984.8523,0.040506,-573.854923,-573.848379,-573.847435,-573.886555,23.274,-991.631764903,-995.52420323,-1000.263151198,-927.8712029221 -gdb_133423,c1c(nnc(n1)F)C=O,5.55561,1.04957,0.88279,3.7371,61.74,-0.2697,-0.112,0.1577,1149.0282,0.065181,-492.838426,-492.831569,-492.830625,-492.87044,24.152,-1202.2444931001,-1207.7182541071,-1213.643194085,-1125.469394459 -gdb_133424,C#Cc1cnc(nn1)F,6.19703,1.04614,0.89505,3.4989,69.64,-0.259,-0.0941,0.1648,1147.5572,0.065049,-455.666248,-455.659355,-455.658411,-455.697925,25.351,-1230.877101261,-1236.328899453,-1242.253839431,-1154.146555759 -gdb_133425,c1c(nnc(n1)F)C#N,6.17453,1.05012,0.89749,2.7448,62.91,-0.2832,-0.1178,0.1654,1118.7395,0.05462,-471.765243,-471.758698,-471.757753,-471.79673,23.345,-1144.393183372,-1149.174174443,-1154.505490907,-1073.920785127 -gdb_133426,FC1=NNC(=N)C(=N)N1,3.15421,1.43595,0.98674,2.7909,66.43,-0.2203,-0.0343,0.1859,1068.9711,0.090332,-490.204844,-490.197304,-490.19636,-490.237487,28.137,-1270.957356109,-1277.779006448,-1284.889938436,-1180.845808691 -gdb_133427,FC1=CC(F)=NNC1=N,3.13017,1.36929,0.95258,1.1723,62.59,-0.2235,-0.0624,0.1611,1073.3254,0.077468,-518.05717,-518.050191,-518.049247,-518.088823,26.468,-1242.6058719801,-1248.8916296331,-1255.4095656161,-1159.0059854551 -gdb_133428,FC1=NNC(=N)C(F)=N1,3.1703,1.44521,0.99269,0.7434,58.09,-0.2377,-0.0859,0.1518,1025.2148,0.066134,-534.118513,-534.111755,-534.110811,-534.150089,25.182,-1132.494985223,-1138.030242112,-1143.95518209,-1055.224154472 -gdb_133429,FC1=NNC(=N)NC1=N,3.23604,1.44811,1.00042,2.2865,66.92,-0.2401,-0.0568,0.1833,1062.8674,0.090935,-490.220651,-490.213193,-490.212248,-490.253,27.953,-1280.876390872,-1287.749496949,-1294.859801428,-1190.580355808 -gdb_133430,FC1=NNC(=N)NC1=O,3.22215,1.45394,1.00187,3.3874,61.43,-0.2477,-0.0675,0.1802,1045.8176,0.078696,-510.117552,-510.11032,-510.109376,-510.149601,26.874,-1228.451778976,-1234.578149343,-1241.096085326,-1144.705055345 -gdb_133431,FC1=NNC(=O)C(=N)N1,3.16909,1.4389,0.98959,4.1085,61.28,-0.2389,-0.0465,0.1924,1048.1708,0.078644,-510.110103,-510.102933,-510.101989,-510.142081,26.75,-1223.777464435,-1229.94274036,-1236.460676343,-1139.986187665 -gdb_133432,c1(=O)c(nc(n[nH]1)O)F,3.16262,1.48294,1.00956,3.4324,56.76,-0.2469,-0.0821,0.1648,1024.0651,0.066732,-530.001305,-529.994504,-529.99356,-530.032767,25.422,-1167.776678748,-1173.28495275,-1179.209892728,-1090.399171467 -gdb_133433,FC1=NNC(=O)NC1=N,3.2573,1.44717,1.002,1.2377,61.24,-0.2591,-0.0647,0.1944,1040.5831,0.079293,-510.129844,-510.122781,-510.121837,-510.161667,26.411,-1236.165119604,-1242.397538992,-1248.915474975,-1152.276578939 -gdb_133434,FC1=NOC(=N)C(=N)N1,3.17107,1.4672,1.00309,1.3026,61.69,-0.2574,-0.0587,0.1988,1041.7817,0.077646,-510.066303,-510.059059,-510.058115,-510.098577,26.754,-1196.292570235,-1202.411410494,-1208.929346477,-1112.687036129 -gdb_133435,FC1=NOC(=N)C(=N)O1,3.13708,1.51541,1.02181,1.6938,58.01,-0.2767,-0.0739,0.2028,1015.3073,0.064277,-529.924473,-529.917288,-529.916344,-529.957378,25.694,-1119.5639072601,-1124.831217806,-1130.756157784,-1043.091895466 -gdb_133436,FC1=NOC(=N)C(=O)O1,3.1699,1.5173,1.02613,1.384,53.28,-0.2883,-0.0942,0.194,996.3825,0.052118,-549.822325,-549.815316,-549.814372,-549.854877,24.782,-1067.736056423,-1072.2252558091,-1077.5571997821,-997.780098085 -gdb_133437,OC1=CC(F)=NOC1=N,3.28692,1.40027,0.98195,1.6657,62.66,-0.2469,-0.0706,0.1763,1057.7465,0.077144,-513.898079,-513.891166,-513.890222,-513.929592,26.349,-1251.6056060581,-1257.932779305,-1264.450715288,-1167.882727769 -gdb_133438,FC1=CC(F)=NOC1=N,3.09472,1.39734,0.96267,1.8656,59.03,-0.2557,-0.0854,0.1703,1051.3127,0.063902,-537.902169,-537.895247,-537.894303,-537.933968,25.654,-1157.612287966,-1163.0452608881,-1168.9702008661,-1080.8415818881 -gdb_133439,OC1=NOC(=N)C(F)=N1,3.13539,1.50621,1.01744,1.8854,58.42,-0.2579,-0.0931,0.1648,1022.4685,0.065152,-529.944776,-529.937801,-529.936856,-529.97664,25.768,-1132.3042224871,-1137.703309923,-1143.627622392,-1055.178973824 -gdb_133440,OC1=NC(F)=NOC1=N,3.15936,1.48879,1.01194,2.049,58.43,-0.2602,-0.0881,0.1721,1020.2302,0.065349,-529.9484,-529.9415,-529.940556,-529.980259,25.508,-1134.578315103,-1140.024465714,-1145.949405692,-1057.4499288951 -gdb_133441,FC1=NOC(=N)C(F)=N1,3.13779,1.47298,1.00242,0.5517,54.49,-0.2764,-0.1067,0.1697,1005.1538,0.052432,-553.959825,-553.953099,-553.952155,-553.991609,24.397,-1045.1877755261,-1049.854559959,-1055.186503932,-974.78503078 -gdb_133442,FC1=NOC(=N)N=C1F,3.17362,1.4781,1.00843,1.6481,54.53,-0.2764,-0.1095,0.1669,1006.3175,0.051985,-553.953075,-553.94622,-553.945275,-553.985276,24.74,-1040.952089776,-1045.5379255481,-1050.8692420121,-970.811016283 -gdb_133443,FC1=NOC(=N)NC1=N,3.24375,1.46754,1.01041,0.7889,63,-0.2643,-0.0759,0.1884,1041.364,0.077696,-510.067953,-510.060762,-510.059818,-510.100078,26.757,-1197.327960085,-1203.480058321,-1209.997994304,-1113.628927138 -gdb_133444,FC1=NOC(=N)NC1=O,3.2279,1.47469,1.01224,1.201,57.53,-0.2781,-0.0872,0.191,1024.108,0.065323,-529.963302,-529.956244,-529.9553,-529.995356,25.804,-1143.929454221,-1149.27645841,-1155.201398388,-1066.9234322681 -gdb_133445,FC1=NOC(=N)OC1=O,3.26714,1.51026,1.03283,1.7615,53.89,-0.2976,-0.1076,0.19,995.5849,0.05197,-549.823591,-549.816534,-549.81559,-549.856369,24.938,-1068.530482817,-1072.9895617711,-1078.3215057441,-998.716341513 -gdb_133446,FC1=NOC(=O)C(=N)O1,3.17678,1.51152,1.0242,3.6469,52.91,-0.2967,-0.0909,0.2057,996.1771,0.052228,-549.82174,-549.814766,-549.813822,-549.854092,24.741,-1067.368963658,-1071.880125859,-1077.212069832,-997.28750352 -gdb_133447,c1(=O)c(=O)onc(o1)F,3.19434,1.51533,1.02778,2.2217,48.22,-0.3117,-0.1119,0.1998,978.2228,0.039991,-569.7173,-569.710475,-569.709531,-569.749429,23.888,-1014.1028621931,-1017.818970491,-1022.557918459,-950.619031681 -gdb_133448,c1c(c(=O)onc1F)F,3.12179,1.3983,0.96573,3.8372,53.42,-0.283,-0.1001,0.1829,1031.5386,0.05181,-557.801051,-557.794316,-557.793372,-557.83265,24.62,-1106.4307713991,-1111.09253576,-1116.424479733,-1036.272127654 -gdb_133449,c1(c(=O)onc(n1)F)F,3.15768,1.47383,1.00483,1.5781,49.1,-0.303,-0.1231,0.1799,986.3921,0.040292,-573.855725,-573.849178,-573.848234,-573.887283,23.431,-992.1350271211,-996.0255829211,-1000.7645308891,-928.328029474 -gdb_133450,c1(c(noc(=O)n1)F)F,3.20014,1.4771,1.01062,3.0188,49.04,-0.3112,-0.123,0.1882,985.073,0.039952,-573.854764,-573.848115,-573.847171,-573.886607,23.66,-991.5319909721,-995.358540854,-1000.0974888221,-927.90383339 -gdb_133451,FC1=NOC(=O)NC1=N,3.26193,1.46584,1.01136,2.7256,57.36,-0.2958,-0.0846,0.2111,1020.6651,0.065828,-529.97231,-529.965386,-529.964442,-530.004109,25.484,-1149.582055293,-1155.013145688,-1160.938085666,-1072.416018545 -gdb_133452,FC1=NOC(=O)OC1=N,3.27308,1.50178,1.02944,1.998,53.87,-0.313,-0.0977,0.2153,994.1915,0.052385,-549.833707,-549.826798,-549.825854,-549.865817,24.64,-1074.8783638611,-1079.4303141471,-1084.7622581201,-1004.645046545 -gdb_133453,FC1=NON=C(F)C1=N,2.55202,1.76449,1.04321,1.7096,55.76,-0.2827,-0.1006,0.182,967.8614,0.051943,-553.905429,-553.898715,-553.897771,-553.936975,24.697,-1011.053795962,-1015.7281105031,-1021.0600544761,-940.501704074 -gdb_133454,c1(=O)c(nonc1F)F,2.57085,1.76272,1.04572,0.3958,50.72,-0.299,-0.121,0.178,952.5496,0.039426,-573.791732,-573.7851,-573.784156,-573.823274,23.883,-951.978843684,-955.8160612191,-960.5550091871,-888.161805893 -gdb_133455,c1c(nnc(n1)F)CO,5.15226,1.01976,0.85581,4.3533,62.49,-0.2499,-0.0821,0.1678,1217.2307,0.088757,-494.032238,-494.024619,-494.023675,-494.065484,26.905,-1323.5206474941,-1330.293352131,-1337.404284119,-1234.147678169 -gdb_133456,c1c(nnc(n1)CO)F,4.97373,1.04089,0.86535,2.9753,63.19,-0.2639,-0.0956,0.1684,1203.9688,0.088648,-494.031011,-494.023506,-494.022562,-494.063906,26.852,-1322.750693951,-1329.594934614,-1336.705866602,-1233.157468967 -gdb_133457,c1cc([nH]c1)C(F)(F)F,3.48585,1.20976,1.06395,2.4656,57.21,-0.229,0.0122,0.2412,1072.4427,0.087544,-547.153444,-547.146072,-547.145127,-547.186527,27.185,-1366.9913334691,-1373.9196603381,-1381.029964817,-1278.050717845 -gdb_133458,c1cc(oc1)C(F)(F)F,3.52756,1.2334,1.08706,2.7119,53.32,-0.2492,-0.0135,0.2357,1043.6893,0.074937,-567.017378,-567.010258,-567.009314,-567.050094,25.802,-1293.8796323701,-1300.0775387631,-1306.595474746,-1211.446285076 -gdb_133459,c1c([nH]cn1)C(F)(F)F,3.56158,1.20521,1.06787,2.6827,52.87,-0.2522,-0.0023,0.2499,1049.2625,0.076136,-563.209972,-563.20273,-563.201786,-563.243902,25.839,-1253.858990877,-1259.979713663,-1266.497649646,-1171.8272493431 -gdb_133460,c1c(ocn1)C(F)(F)F,3.60492,1.22808,1.0903,0.9282,49.1,-0.2757,-0.0302,0.2455,1021.2975,0.063631,-583.074996,-583.068052,-583.067108,-583.107592,24.508,-1181.4312745881,-1186.850442312,-1192.77538229,-1105.300000181 -gdb_133461,c1cnc([nH]1)C(F)(F)F,3.5442,1.24387,1.09662,4.0217,53.07,-0.2475,-0.0014,0.2462,1034.8816,0.076113,-563.208978,-563.201814,-563.20087,-563.242768,25.807,-1253.235246931,-1259.4049154191,-1265.922851402,-1171.115654137 -gdb_133462,c1coc(n1)C(F)(F)F,3.58349,1.26876,1.12081,2.9488,49.26,-0.2716,-0.0306,0.241,1006.6382,0.063353,-583.072142,-583.065147,-583.064203,-583.105363,24.643,-1179.640363902,-1185.0275286671,-1190.952468645,-1103.90128262 -gdb_133463,c1c[nH]cc1C(F)(F)F,3.49797,1.17707,1.04033,4.3244,56.48,-0.2289,0.0242,0.2531,1087.631,0.087572,-547.155236,-547.147838,-547.146894,-547.188855,27.25,-1368.115829597,-1375.027841232,-1382.13877322,-1279.511558797 -gdb_133464,c1c(nc[nH]1)C(F)(F)F,3.55233,1.21302,1.07362,5.5238,52.56,-0.2513,0.0094,0.2606,1048.1532,0.076235,-563.212078,-563.204959,-563.204015,-563.244757,25.847,-1255.1805248311,-1261.3784312241,-1267.8963672071,-1172.3637695381 -gdb_133465,c1cocc1C(F)(F)F,3.53995,1.17405,1.04195,2.0127,52.38,-0.2496,-0.005,0.2446,1069.2305,0.074985,-567.019113,-567.011973,-567.011028,-567.052098,25.859,-1294.968360485,-1301.1537166981,-1307.671025172,-1212.703813112 -gdb_133466,c1c(nco1)C(F)(F)F,3.59488,1.20858,1.07402,2.8992,48.48,-0.2756,-0.0223,0.2533,1030.8765,0.063608,-583.077078,-583.070156,-583.069212,-583.109621,24.579,-1182.7377483261,-1188.1707212481,-1194.095661226,-1106.573215942 -gdb_133467,c1cn[nH]c1C(F)(F)F,3.56269,1.20812,1.07019,0.1743,52.88,-0.2686,-0.0105,0.258,1048.8476,0.076271,-563.191956,-563.184803,-563.183859,-563.225053,25.733,-1242.553788733,-1248.7303598201,-1255.248295803,-1159.999332202 -gdb_133468,c1cnoc1C(F)(F)F,3.59719,1.2281,1.09008,2.8221,49.57,-0.291,-0.0442,0.2468,1023.5001,0.062941,-583.038045,-583.031051,-583.030107,-583.070791,24.788,-1158.2441895291,-1163.6319818031,-1169.5569217811,-1082.207041472 -gdb_133469,c1c(onn1)C(F)(F)F,3.66256,1.21898,1.08905,2.0386,46.31,-0.3082,-0.0713,0.2369,1005.1565,0.050294,-599.07682,-599.069831,-599.068887,-599.109502,24.412,-1033.97167966,-1038.4734292261,-1043.8053731991,-964.2717449941 -gdb_133470,c1c(cn[nH]1)C(F)(F)F,3.56479,1.17295,1.04299,3.0132,52.36,-0.2699,0.0003,0.2702,1066.376,0.076306,-563.194643,-563.187438,-563.186494,-563.230007,25.735,-1244.2399054161,-1250.3838460351,-1256.9017820181,-1163.108011788 -gdb_133471,c1c(nn[nH]1)C(F)(F)F,3.60993,1.21008,1.07659,4.9843,49,-0.2886,-0.0241,0.2645,1028.3185,0.064053,-579.227455,-579.220472,-579.219528,-579.260276,24.784,-1116.22555938,-1121.619626744,-1127.544566722,-1039.875284332 -gdb_133472,c1c(con1)C(F)(F)F,3.57612,1.16822,1.0404,0.8759,48.83,-0.2925,-0.0366,0.2559,1052.6212,0.063012,-583.040832,-583.033812,-583.032868,-583.074046,24.773,-1159.9930571121,-1165.3645341521,-1171.28947413,-1084.249583267 -gdb_133473,c1c(nno1)C(F)(F)F,3.59561,1.2047,1.07104,2.6539,45.81,-0.3091,-0.0657,0.2434,1016.8763,0.050286,-599.079401,-599.072419,-599.071475,-599.112142,24.435,-1035.591280389,-1040.097422518,-1045.429366491,-965.928368754 -gdb_133474,c1nc(on1)C(F)(F)F,3.65904,1.26077,1.1224,1.0671,45.36,-0.3242,-0.0616,0.2626,987.92,0.051293,-599.095775,-599.088883,-599.087939,-599.12935,23.677,-1045.866112755,-1050.4287306941,-1055.760674667,-976.7265436261 -gdb_133475,c1c[nH]nc1C(F)(F)F,3.55058,1.21512,1.07523,4.4851,52.58,-0.2665,-0.0039,0.2626,1047.6512,0.076234,-563.193318,-563.186181,-563.185237,-563.226666,25.779,-1243.408455991,-1249.5950672221,-1256.1130032051,-1161.0115042191 -gdb_133476,c1[nH]nc(n1)C(F)(F)F,3.60693,1.25032,1.10864,4.904,48.5,-0.2936,-0.0171,0.2765,1009.9353,0.064692,-579.251133,-579.244179,-579.243235,-579.284213,24.538,-1131.083717482,-1136.4959826071,-1142.4209225851,-1054.8959672651 -gdb_133477,c1c(n[nH]n1)C(F)(F)F,3.6208,1.21057,1.07815,2.1442,48.66,-0.2982,-0.0316,0.2667,1026.8164,0.064746,-579.232329,-579.225356,-579.224412,-579.265665,24.483,-1119.2840382461,-1124.6843807001,-1130.6093206781,-1043.2569303331 -gdb_133478,c1conc1C(F)(F)F,3.58357,1.21012,1.07484,3.4209,49.06,-0.2892,-0.0381,0.2512,1032.272,0.062884,-583.038516,-583.031511,-583.030567,-583.071791,24.839,-1158.539746268,-1163.9206359431,-1169.8455759211,-1082.834550472 -gdb_133479,c1nc(no1)C(F)(F)F,3.64261,1.2436,1.10702,2.5524,44.97,-0.3267,-0.0553,0.2714,995.6387,0.051413,-599.098301,-599.091489,-599.090545,-599.130964,23.649,-1047.451200489,-1052.0640191481,-1057.3959631211,-977.739343152 -gdb_133480,c1c(non1)C(F)(F)F,3.62383,1.20407,1.07365,2.0032,45.55,-0.3411,-0.0737,0.2673,1015.8588,0.05071,-599.059501,-599.0526,-599.051655,-599.092917,23.937,-1023.103851289,-1027.660821647,-1032.992138111,-953.8645082291 -gdb_133481,c1(nnon1)C(F)(F)F,3.65865,1.23936,1.10514,0.4014,42.26,-0.3557,-0.1006,0.2551,981.0986,0.038206,-615.098097,-615.091269,-615.090325,-615.13099,23.377,-898.719017309,-902.432615571,-907.171563539,-835.528861009 -gdb_133482,CC#CC#CC(F)(F)F,5.49376,0.52387,0.52386,4.1177,73.32,-0.2643,-0.039,0.2253,2013.7301,0.071413,-529.807264,-529.797893,-529.796949,-529.844656,30.843,-1298.7070591071,-1303.4930702501,-1310.0110062331,-1219.4639675691 -gdb_133483,CC#CC(=O)C(F)(F)F,2.96811,0.96511,0.84004,4.2058,58.81,-0.286,-0.0809,0.2051,1333.0999,0.071049,-566.97454,-566.965225,-566.964281,-567.012139,30.267,-1266.9984018281,-1271.8189259661,-1278.3368619491,-1187.6291809811 -gdb_133484,CC#CC(C)C(F)(F)F,2.73122,0.96503,0.83456,2.2229,66.15,-0.2583,0.0463,0.3046,1400.6817,0.118183,-532.245956,-532.235921,-532.234977,-532.283609,34.173,-1573.3049975071,-1581.2285536501,-1590.1184736531,-1467.483762274 -gdb_133485,CC#CC(N)C(F)(F)F,2.76043,0.97257,0.84175,1.263,62.53,-0.2562,0.0365,0.2927,1372.1928,0.107447,-548.287234,-548.277377,-548.276433,-548.32425,33.627,-1450.6031426651,-1457.7492151571,-1466.0461391551,-1350.7595581661 -gdb_133486,CC#CC(O)C(F)(F)F,2.81363,0.96984,0.84418,2.7364,59.1,-0.2693,0.0227,0.292,1354.1271,0.094609,-568.16511,-568.155341,-568.154397,-568.20281,32.864,-1386.2401720441,-1392.5529125841,-1400.2568405771,-1293.5633678341 -gdb_133487,CC#CCCC(F)(F)F,4.52083,0.57328,0.56459,2.298,66.54,-0.2531,0.0536,0.3067,1917.4173,0.118643,-532.246955,-532.236988,-532.236044,-532.284859,33.488,-1573.931878998,-1581.8981057531,-1590.7880257561,-1468.2681485241 -gdb_133488,CC(=O)C#CC(F)(F)F,3.64744,0.69361,0.65206,2.5592,57.73,-0.2833,-0.0809,0.2023,1618.8011,0.070963,-566.969388,-566.960231,-566.959286,-567.00762,30.183,-1263.7654754601,-1268.6851460201,-1275.2024544941,-1184.7934678101 -gdb_133489,C(#CC(F)(F)F)C(=O)N,3.79353,0.69279,0.65313,3.8484,54,-0.281,-0.0547,0.2263,1581.9275,0.060683,-583.040255,-583.031243,-583.030299,-583.079143,29.911,-1159.6309844191,-1163.7524635311,-1169.6774035091,-1087.4479966401 -gdb_133490,CC(=O)C(=O)C(F)(F)F,2.72629,1.29539,1.04705,2.2746,48.76,-0.2683,-0.1147,0.1536,1091.9312,0.070421,-604.145143,-604.136124,-604.135179,-604.180466,30.119,-1237.3774669921,-1242.383106285,-1248.900414759,-1156.3240119891 -gdb_133491,C(=O)(C(=N)N)C(F)(F)F,2.72287,1.32665,1.06068,4.0943,50.44,-0.2665,-0.0869,0.1796,1066.3954,0.072822,-600.319314,-600.310691,-600.309747,-600.353339,30.391,-1185.7962271921,-1191.04973254,-1197.567668523,-1103.568075341 -gdb_133492,CC(=N)OCC(F)(F)F,3.47147,0.83567,0.77126,0.2938,56.47,-0.2808,0.0181,0.2989,1436.3352,0.107281,-585.460044,-585.450816,-585.449872,-585.495638,31.788,-1422.3671201921,-1429.9072683361,-1438.2041923341,-1321.375194223 -gdb_133493,CC(=O)CCC(F)(F)F,3.5219,0.74214,0.69587,2.5246,58.43,-0.258,-0.0215,0.2365,1571.8329,0.117834,-569.428343,-569.418623,-569.417679,-569.46556,33.063,-1551.0786287271,-1559.1992226961,-1568.0891426991,-1444.7277758981 -gdb_133494,CC(=O)NCC(F)(F)F,3.34013,0.89611,0.84418,3.2517,55.72,-0.2588,0.0197,0.2785,1349.5941,0.107576,-585.493751,-585.484242,-585.483298,-585.530605,32.24,-1443.518566055,-1450.88238417,-1459.179308168,-1343.3173014261 -gdb_133495,CC(=O)OCC(F)(F)F,3.35595,0.95842,0.90133,2.2161,51.92,-0.2881,0.0005,0.2886,1270.5954,0.09517,-605.368971,-605.359834,-605.358889,-605.404901,30.806,-1377.4889315301,-1384.1976302489,-1391.900930733,-1283.4454127181 -gdb_133496,C(CC(F)(F)F)C(=O)N,3.59759,0.74907,0.70244,3.7662,54.78,-0.2591,0.0223,0.2814,1521.4903,0.107718,-585.499462,-585.489904,-585.488959,-585.536264,32.729,-1447.1022699541,-1454.4353401281,-1462.7316366171,-1346.8683748571 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-gdb_133553,FC(F)(F)C12CN(C1)C2,3.04238,1.26772,1.26768,0.4317,57.71,-0.2479,0.0751,0.323,1019.473,0.110332,-548.234361,-548.227003,-548.226058,-548.267145,27.648,-1417.4248593081,-1426.139076791,-1434.43537328,-1314.9256567211 -gdb_133554,FC(F)(F)C12CC1CC2,2.89027,1.33283,1.21101,2.238,61.08,-0.277,0.0826,0.3596,1049.7104,0.121393,-532.236101,-532.228337,-532.227393,-532.268938,29.423,-1567.120896312,-1576.4695253941,-1585.359445397,-1458.2775777351 -gdb_133555,FC(F)(F)C12CC1CN2,2.92062,1.36205,1.23558,2.9674,57.72,-0.2414,0.0673,0.3087,1019.0574,0.110008,-548.270856,-548.263248,-548.262303,-548.303581,28.662,-1440.325800263,-1448.8831404961,-1457.179436985,-1337.7895746451 -gdb_133556,FC(F)(F)C12CC1CO2,2.92438,1.3961,1.2621,2.8906,54.18,-0.2582,0.0538,0.3121,990.2457,0.097108,-568.145386,-568.137864,-568.13692,-568.17805,27.925,-1373.8631845281,-1381.5859377911,-1389.2898657841,-1278.026244994 -gdb_133557,FC(F)(F)C12CC1OC2,2.99836,1.3216,1.19859,0.9748,53.94,-0.2564,0.0578,0.3141,1012.8121,0.097212,-568.146504,-568.138997,-568.138052,-568.179244,27.855,-1374.5647395901,-1382.2969054881,-1390.000205972,-1278.7754907401 -gdb_133558,FC(F)(F)C12CCC1N2,2.96551,1.33004,1.21393,3.1846,57.64,-0.274,0.0715,0.3454,1032.3057,0.10993,-548.275774,-548.268136,-548.267191,-548.308613,28.567,-1443.411889525,-1451.9504044881,-1460.2467009771,-1340.9471999331 -gdb_133559,FC(F)(F)C12CCC1O2,3.02883,1.3298,1.21741,2.6815,54.18,-0.2771,0.0605,0.3377,1016.494,0.096876,-568.153827,-568.146243,-568.145299,-568.18659,28.069,-1379.159987997,-1386.8438357021,-1394.547763695,-1283.3851718541 -gdb_133560,FC(F)(F)C12CN1CC2,2.94159,1.36977,1.24228,2.7808,57.43,-0.2548,0.0644,0.3192,1014.9355,0.10974,-548.270266,-548.262657,-548.261713,-548.302986,28.516,-1439.955569953,-1448.5122826771,-1456.809206675,-1337.4162067901 -gdb_133561,C1CC=C(C1)C(F)(F)F,3.17767,1.11678,0.98679,2.5771,63.24,-0.2604,-0.003,0.2575,1197.327,0.121771,-532.279993,-532.271929,-532.270984,-532.313612,29.514,-1594.66352134,-1603.8238977221,-1612.713190216,-1486.3109148011 -gdb_133562,C1C=C(CO1)C(F)(F)F,3.31671,1.11718,0.99126,1.5644,56.62,-0.2511,-0.016,0.2351,1148.0629,0.097447,-568.1934,-568.185471,-568.184527,-568.227167,27.928,-1403.992401654,-1411.4597587541,-1419.163686747,-1308.8476045471 -gdb_133563,FC(F)(F)C1=NCCN1,3.30751,1.18528,1.04669,3.4817,55.75,-0.2384,-0.0034,0.235,1114.8308,0.099164,-564.381446,-564.373672,-564.372728,-564.414867,27.939,-1361.117849229,-1368.6818427151,-1376.3857707081,-1265.395743842 -gdb_133564,C1COC(=N1)C(F)(F)F,3.34645,1.20606,1.06423,3.3191,52.08,-0.2695,-0.0104,0.2591,1088.5512,0.086567,-584.258742,-584.25101,-584.250065,-584.292492,26.817,-1296.390923388,-1303.092719508,-1310.203023987,-1207.6128325951 -gdb_133565,FC(F)(F)C1C2CC1C2,3.22136,1.20975,1.18581,2.2018,61.71,-0.3172,0.0977,0.415,1073.1103,0.122316,-532.206334,-532.199033,-532.198088,-532.239891,27.941,-1548.441835909,-1558.081001658,-1566.970294152,-1440.050323812 -gdb_133566,FC(F)(F)C1C2CC1O2,3.30226,1.19502,1.16855,0.8922,54.32,-0.2567,0.0771,0.3338,1042.6401,0.097494,-568.11558,-568.108384,-568.10744,-568.148627,26.989,-1355.1596512741,-1363.0869724711,-1370.790900464,-1259.5630476871 -gdb_133567,FC(F)(F)C1C2CN1C2,3.28484,1.24132,1.22131,2.6904,58.31,-0.2474,0.0655,0.3129,1035.4814,0.110619,-548.226589,-548.219411,-548.218467,-548.259722,27.171,-1412.54785936,-1421.3750284631,-1429.6719524611,-1310.2676574141 -gdb_133568,FC(F)(F)C1C2CCC12,3.02982,1.26236,1.26073,2.3635,60.95,-0.2725,0.079,0.3515,1044.2491,0.121892,-532.229037,-532.221451,-532.220506,-532.262126,28.871,-1562.688172736,-1572.1484984201,-1581.037790914,-1454.002986427 -gdb_133569,FC(F)(F)C1C2CCN12,3.07281,1.29859,1.29667,1.9221,57.44,-0.249,0.0721,0.3211,1007.0156,0.110184,-548.261969,-548.254548,-548.253604,-548.294661,28.035,-1434.7491277801,-1443.4238121961,-1451.720736194,-1332.1921943651 -gdb_133570,FC(F)(F)C1C2COC12,3.16163,1.27514,1.26851,2.9685,53.96,-0.2532,0.065,0.3182,1000.7507,0.097635,-568.140969,-568.133631,-568.132687,-568.173808,27.295,-1371.0914772751,-1378.9296921941,-1386.6336201871,-1275.3643518161 -gdb_133571,FC(F)(F)C1CC(=N)O1,3.59446,1.10203,1.04003,1.7917,52.62,-0.2835,0.011,0.2945,1105.9594,0.085631,-584.250976,-584.24328,-584.242336,-584.284186,27.771,-1291.5176884941,-1298.2420749381,-1305.3530069261,-1202.400742841 -gdb_133572,C1C(CC1=O)C(F)(F)F,3.66828,0.99677,0.93266,1.3663,54.95,-0.258,-0.0334,0.2246,1192.8636,0.09614,-568.207895,-568.199857,-568.198913,-568.241651,29.137,-1413.0881446091,-1420.487103228,-1428.191031221,-1317.9364449031 -gdb_133573,FC(F)(F)C1CC(=O)O1,3.62176,1.10155,1.04098,3.2185,47.76,-0.2966,-0.0088,0.2878,1082.7559,0.073616,-604.154856,-604.147335,-604.146391,-604.187936,26.746,-1243.4724619091,-1249.4181096841,-1255.936045667,-1161.0115042191 -gdb_133574,CC1(C)CC1C(F)(F)F,2.71755,1.1406,1.0884,2.2714,65.03,-0.2858,0.0788,0.3646,1193.3505,0.142676,-533.461126,-533.451949,-533.451005,-533.495207,34.263,-1707.9834891231,-1718.2225534761,-1728.2984654891,-1586.5498299701 -gdb_133575,CC1(O)CC1C(F)(F)F,2.78366,1.13457,1.0784,1.4337,57.99,-0.2677,0.0698,0.3374,1149.7184,0.118826,-569.385648,-569.376734,-569.37579,-569.419588,33.151,-1524.287131972,-1532.9134981951,-1541.8034181981,-1415.8799321501 -gdb_133576,CC1(C)NC1C(F)(F)F,2.78747,1.13152,1.07386,3.1101,61.75,-0.2633,0.0619,0.3252,1186.0262,0.131017,-549.501933,-549.492766,-549.491821,-549.536419,33.554,-1584.9860775421,-1594.342236732,-1603.8245252311,-1470.1839335011 -gdb_133577,CC1(C)OC1C(F)(F)F,2.85468,1.13894,1.07551,2.5329,58.09,-0.2838,0.0704,0.3543,1167.3181,0.118042,-569.384296,-569.375126,-569.374181,-569.418893,32.968,-1523.438739804,-1531.904463723,-1540.793756217,-1415.4438133951 -gdb_133578,FC(F)(F)C1CC1C#C,2.64978,1.33662,1.11255,2.1746,60.69,-0.2579,0.0365,0.2945,1071.629,0.096032,-531.012624,-531.004302,-531.003358,-531.046172,30.646,-1427.229687433,-1434.4510610051,-1442.1549889981,-1332.203489527 -gdb_133579,FC(F)(F)C1CC1C#N,2.69098,1.34026,1.12165,4.7764,55.65,-0.3098,0.0144,0.3243,1044.2809,0.085786,-547.118369,-547.110424,-547.109479,-547.151731,28.515,-1344.9814552941,-1351.550219506,-1358.660523985,-1256.2159146811 -gdb_133580,FC(F)(F)C1NC1C#C,2.73481,1.30578,1.09749,2.9159,57.46,-0.2662,0.0209,0.2871,1066.6274,0.084554,-547.04728,-547.039078,-547.038134,-547.080918,29.754,-1300.372467993,-1306.7799623921,-1313.89089438,-1211.780119864 -gdb_133581,FC(F)(F)C1NC1C#N,2.77757,1.30724,1.10487,5.3337,52.45,-0.3049,-0.0026,0.3023,1040.1933,0.07417,-563.151191,-563.143337,-563.142393,-563.184651,27.736,-1216.9733843481,-1222.710071626,-1229.228007609,-1134.6467135841 -gdb_133582,FC(F)(F)C1OC1C#C,2.78702,1.31104,1.10859,2.1137,53.77,-0.2799,0.0013,0.2812,1045.1736,0.071659,-566.926327,-566.918191,-566.917247,-566.96002,29.014,-1236.744310411,-1242.30466766,-1248.822603643,-1154.92403941 -gdb_133583,FC(F)(F)C1OC1C#N,2.82439,1.31608,1.11713,3.8311,48.88,-0.3268,-0.0245,0.3024,1018.2698,0.061261,-583.02772,-583.019936,-583.018992,-583.061179,27.017,-1151.7651591041,-1156.6572192681,-1162.5821592461,-1076.1754249641 -gdb_133584,FC(F)(F)C1CC1C=O,2.85527,1.14139,0.99696,3.1171,56.03,-0.2585,-0.0308,0.2277,1149.0677,0.096235,-568.192541,-568.184273,-568.183328,-568.226577,29.49,-1403.4533714231,-1410.708002972,-1418.411303456,-1308.4773742371 -gdb_133585,FC(F)(F)C1CN1C=O,3.03566,1.20299,1.08621,2.8786,52.84,-0.2685,-0.0089,0.2596,1070.377,0.084828,-584.240896,-584.232822,-584.231878,-584.274579,28.299,-1285.1923977741,-1291.6795858161,-1298.7905178041,-1196.3722638781 -gdb_133586,FC(F)(F)C1NC1C=O,2.88582,1.1413,0.99881,3.3592,52.48,-0.2631,-0.0409,0.2222,1134.1197,0.084687,-584.228318,-584.220141,-584.219197,-584.262559,28.668,-1277.299589572,-1283.7221441871,-1290.833076175,-1188.829605698 -gdb_133587,FC(F)(F)C1OC1C=O,2.92482,1.15363,1.01237,1.7436,48.92,-0.2753,-0.056,0.2193,1109.5877,0.07175,-604.105392,-604.097287,-604.096343,-604.139682,27.946,-1212.4333567331,-1218.0125392521,-1224.5304752351,-1130.731684933 -gdb_133588,FC(F)(F)C1CC2CC12,3.09058,1.27564,1.1766,2.3374,60.6,-0.2694,0.0811,0.3505,1059.8482,0.121755,-532.233119,-532.225516,-532.224572,-532.265821,29.013,-1565.249664474,-1574.699322505,-1583.589242508,-1456.321632182 -gdb_133589,FC(F)(F)C1CC2CN12,3.10631,1.32559,1.21482,2.4037,57.17,-0.2489,0.0704,0.3193,1018.9334,0.110022,-548.266737,-548.259253,-548.258309,-548.299359,28.186,-1437.7410906921,-1446.376242041,-1454.6731660391,-1335.140231647 -gdb_133590,FC(F)(F)C1CC2NC12,3.14058,1.28478,1.1849,3.5916,57.46,-0.2395,0.0703,0.3098,1037.1388,0.110072,-548.268828,-548.261311,-548.260366,-548.301583,28.305,-1439.053212011,-1447.6676555631,-1455.963952052,-1336.5358116631 -gdb_133591,FC(F)(F)C1CC2OC12,3.18312,1.30081,1.19958,3.2328,53.68,-0.2685,0.0721,0.3406,1010.5703,0.097218,-568.152556,-568.145132,-568.144188,-568.185267,27.55,-1378.362424058,-1386.1466732031,-1393.850601196,-1282.554977447 -gdb_133592,FC(F)(F)C1NC2CC12,3.15897,1.28638,1.19108,3.1495,57.18,-0.2299,0.0655,0.2954,1035.7587,0.110092,-548.264527,-548.257033,-548.256088,-548.297112,28.484,-1436.3542958021,-1444.983172061,-1453.27946855,-1333.730218924 -gdb_133593,FC(F)(F)C1OC2CC12,3.19785,1.31203,1.22072,2.8374,53.72,-0.2575,0.0599,0.3174,1005.8506,0.097325,-568.144315,-568.13695,-568.136006,-568.176858,27.573,-1373.191122389,-1381.012394565,-1388.716322558,-1277.2782542661 -gdb_133594,FC(F)(F)C1CC=CC1,3.15236,1.20586,1.05701,2.0562,61.94,-0.2497,0.0175,0.2672,1120.0731,0.122088,-532.279682,-532.271862,-532.270918,-532.312827,29.179,-1594.468366041,-1603.7818546191,-1612.6717746221,-1485.818320236 -gdb_133595,FC(F)(F)C1CN=CN1,3.12736,1.33763,1.19741,2.07,54.35,-0.2366,0.0178,0.2545,1002.0625,0.099302,-564.386829,-564.379243,-564.378299,-564.419737,27.677,-1364.4957301761,-1372.177695354,-1379.881623347,-1268.4517126721 -gdb_133596,FC(F)(F)C1CN=CO1,3.22268,1.32874,1.18164,1.3713,50.66,-0.2696,0.0063,0.2758,993.9573,0.086924,-584.264994,-584.25759,-584.256645,-584.297893,26.406,-1300.314109656,-1307.2217287281,-1314.3320332071,-1211.0020087041 -gdb_133597,FC(F)(F)C1CCC1=O,2.63512,1.36802,1.09816,3.4428,54.91,-0.2615,-0.0394,0.2221,1064.969,0.096257,-568.20462,-568.19647,-568.195526,-568.238687,29.023,-1411.033052634,-1418.361730245,-1426.065658238,-1316.0765082271 -gdb_133598,FC(F)(F)C1CNC1=O,2.70565,1.38592,1.12056,4.1575,51.78,-0.2689,0.0162,0.2851,1027.9816,0.085944,-584.273932,-584.265984,-584.26504,-584.30743,28.133,-1305.922785098,-1312.4890392741,-1319.599971262,-1216.986562037 -gdb_133599,FC(F)(F)C1COC1=N,2.74339,1.37922,1.12363,2.671,52.23,-0.2808,0.0072,0.288,1028.1201,0.085932,-584.248475,-584.240748,-584.239804,-584.281725,27.598,-1289.948288485,-1296.6532221501,-1303.7641541381,-1200.8564431921 -gdb_133600,FC(F)(F)C1COC1=O,2.7779,1.37103,1.122,3.5537,47.51,-0.2968,-0.0123,0.2845,1011.5264,0.073984,-604.151883,-604.144323,-604.143379,-604.185077,26.53,-1241.606877652,-1247.5280525761,-1254.045988559,-1159.217455988 -gdb_133601,FC(F)(F)C1NCC1=O,2.66773,1.38383,1.11356,3.618,51.61,-0.2644,-0.0453,0.2191,1038.9298,0.084971,-584.239223,-584.231251,-584.230307,-584.272853,28.27,-1284.1425752171,-1290.6937691771,-1297.8047011651,-1195.2891833441 -gdb_133602,FC(F)(F)C1OCC1=O,2.67698,1.4268,1.15235,1.8088,48.13,-0.2829,-0.0545,0.2284,1000.4929,0.072344,-604.116299,-604.108486,-604.107542,-604.149772,27.266,-1219.2775973961,-1225.040012543,-1231.557948526,-1137.063250743 -gdb_133603,FC(F)(F)C1CCC=C1,2.9867,1.30192,1.15813,2.173,62.03,-0.2549,0.0108,0.2657,1067.7064,0.121987,-532.279041,-532.271173,-532.270229,-532.312247,29.235,-1594.066132772,-1603.349500918,-1612.239420921,-1485.454365016 -gdb_133604,FC(F)(F)C1CNC=N1,3.24103,1.26821,1.11804,3.8924,54.89,-0.2362,0.0142,0.2504,1044.8737,0.09943,-564.386613,-564.378982,-564.378037,-564.419667,27.669,-1364.3601882321,-1372.013915505,-1379.717215989,-1268.4077870421 -gdb_133605,FC(F)(F)C1COC=N1,3.23355,1.30378,1.15828,2.3085,50.79,-0.2699,0.0025,0.2724,1005.3611,0.087097,-584.265469,-584.258047,-584.257103,-584.298462,26.35,-1300.6121764311,-1307.5085003411,-1314.6194323291,-1211.359061325 -gdb_133606,FC(F)(F)C1NCC=C1,3.17406,1.25033,1.10344,3.0227,59.1,-0.2294,0.0076,0.237,1080.9427,0.110272,-548.316196,-548.308348,-548.307403,-548.349419,28.844,-1468.777058323,-1477.1837963961,-1485.4800928851,-1366.553332187 -gdb_133607,FC(F)(F)C1OCC=C1,3.13824,1.32675,1.17471,2.7976,55.56,-0.2555,-0.0022,0.2532,1022.918,0.097599,-568.194934,-568.187267,-568.186323,-568.228057,27.745,-1404.95500046,-1412.5867649181,-1420.2906929111,-1309.4060875571 -gdb_133608,C1CCC(C1)C(F)(F)F,2.9212,1.21137,1.07883,2.1757,63.72,-0.3295,0.0742,0.4037,1150.7833,0.146035,-533.487363,-533.479169,-533.478225,-533.521102,30.72,-1724.447442756,-1735.303348456,-1745.379260469,-1602.7991755251 -gdb_133609,FC(F)(F)C1CCCN1,2.77884,1.34265,1.21603,1.3053,59.98,-0.2296,0.0798,0.3094,1058.2891,0.134806,-549.526137,-549.517959,-549.517015,-549.559729,30.105,-1600.174305378,-1610.1510709691,-1619.633986977,-1484.811168291 -gdb_133610,FC(F)(F)C1CCCO1,2.93266,1.3033,1.16908,2.7935,57.02,-0.2648,0.0785,0.3433,1065.054,0.121915,-569.405896,-569.397886,-569.396941,-569.439434,29.186,-1536.992934204,-1546.186568563,-1555.075861057,-1428.3334757641 -gdb_133611,FC(F)(F)C1CCOC1,3.02768,1.22054,1.09228,1.3386,56.76,-0.2616,0.0725,0.3341,1097.6875,0.122225,-569.404112,-569.396135,-569.395191,-569.437796,29.028,-1535.8734581481,-1545.087800304,-1553.977720307,-1427.3056160221 -gdb_133612,FC(F)(F)C1COCO1,3.14272,1.26603,1.13315,1.1181,49.96,-0.2776,0.0742,0.3518,1038.9585,0.098256,-605.325368,-605.317656,-605.316711,-605.358645,27.387,-1350.1276566031,-1357.7305556471,-1365.4338561311,-1254.4193564141 -gdb_133613,C1COC(O1)C(F)(F)F,2.93378,1.40176,1.26552,2.2702,49.89,-0.2785,0.0784,0.3569,983.1363,0.097881,-605.325892,-605.317931,-605.316987,-605.360269,27.556,-1350.456471319,-1357.9031206221,-1365.6070486151,-1255.43843103 -gdb_133614,C#CC#CCC(F)(F)F,4.79169,0.66826,0.65653,1.6095,68.07,-0.2572,-0.0277,0.2295,1598.7236,0.072066,-529.806269,-529.797677,-529.796733,-529.840719,30.328,-1298.0826876521,-1303.3575283061,-1309.875464289,-1216.9934646361 -gdb_133615,C(C#CC#N)C(F)(F)F,4.80597,0.66627,0.65489,4.0403,61.12,-0.3026,-0.0569,0.2457,1566.1488,0.061736,-545.904666,-545.896425,-545.89548,-545.939007,28.186,-1211.2235193811,-1215.8294354411,-1221.75374791,-1136.443271851 -gdb_133616,C(C#CC=O)C(F)(F)F,4.84078,0.62543,0.61594,1.9609,58.49,-0.2768,-0.0728,0.2041,1669.9711,0.071735,-566.97177,-566.962894,-566.96195,-567.007622,29.305,-1265.260201898,-1270.3562024871,-1276.87413847,-1184.794722828 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-gdb_133621,C(C(F)(F)F)C(F)(F)F,2.91339,1.06847,1.05209,1.7398,37.56,-0.3806,0.0815,0.462,1075.5213,0.058136,-714.568061,-714.560153,-714.559209,-714.602138,27.742,-1076.064355871,-1080.87797741,-1086.8029173881,-1000.9201531211 -gdb_133622,CC(C)(CC(F)(F)F)O,2.67234,1.06337,1.04274,2.5084,60.92,-0.2738,0.057,0.3308,1235.008,0.140927,-570.607745,-570.597781,-570.596837,-570.642962,36.558,-1663.3123784311,-1673.056965692,-1683.1328777051,-1542.3355458301 -gdb_133623,CC1(CC1)CC(F)(F)F,2.84131,1.10155,1.00802,1.9798,64.58,-0.2795,0.0779,0.3574,1225.9486,0.14315,-533.459254,-533.450266,-533.449322,-533.493621,33.576,-1706.808792275,-1717.1664558291,-1727.2423678421,-1585.554600696 -gdb_133624,CC1(CC(F)(F)F)CN1,2.87354,1.10251,1.00708,2.0919,61.06,-0.2531,0.0716,0.3247,1204.1357,0.131875,-549.501529,-549.492673,-549.491729,-549.535977,32.667,-1584.7325639061,-1594.283878395,-1603.7667944031,-1469.9065745231 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-gdb_133629,C1C(CO1)CC(F)(F)F,3.66682,0.89443,0.84904,1.4845,57.36,-0.2529,0.0729,0.3258,1323.3573,0.120706,-569.376092,-569.367636,-569.366692,-569.410741,29.804,-1518.290655968,-1527.204421313,-1536.094341316,-1410.3283600271 -gdb_133630,C1CN(C1)CC(F)(F)F,3.66098,0.93609,0.88321,2.5899,62.28,-0.2287,0.0784,0.3071,1317.6999,0.132725,-549.492446,-549.483984,-549.48304,-549.526649,30.595,-1579.032899659,-1588.831452694,-1598.314368702,-1464.0531705711 -gdb_133631,C1CC1CCC(F)(F)F,3.87146,0.70036,0.68633,2.2152,65.06,-0.2862,0.0884,0.3746,1639.3433,0.143782,-533.456379,-533.447373,-533.446428,-533.491578,32.67,-1705.0047039,-1715.351072292,-1725.426356796,-1584.272599809 -gdb_133632,FC(F)(F)CCC1CO1,3.96659,0.71241,0.69913,2.3795,58.16,-0.2757,0.0927,0.3684,1565.2105,0.11977,-569.378602,-569.369829,-569.368885,-569.413735,30.927,-1519.865703558,-1528.5805485501,-1537.470468553,-1412.207121973 -gdb_133633,C1CN1CCC(F)(F)F,3.95361,0.73089,0.71494,2.1517,62.17,-0.2443,0.0858,0.3302,1561.1654,0.132077,-549.489181,-549.480384,-549.47944,-549.524066,31.583,-1576.9840827741,-1586.572420294,-1596.055336302,-1462.432314824 -gdb_133634,C1CC1NCC(F)(F)F,3.6887,0.84105,0.82109,2.7275,61.75,-0.2291,0.0707,0.2998,1413.1205,0.132295,-549.489683,-549.48081,-549.479866,-549.524593,32.282,-1577.299092292,-1586.8397391281,-1596.322655136,-1462.763012067 -gdb_133635,C1CC1OCC(F)(F)F,3.4085,1.02955,0.95795,1.5719,58.35,-0.2563,0.0776,0.3339,1227.9502,0.119444,-569.366177,-569.35751,-569.356566,-569.400764,31.197,-1512.068904233,-1520.8502651791,-1529.7401851821,-1404.067702734 -gdb_133636,C#CCCCC(F)(F)F,4.29891,0.62322,0.60874,1.7357,63.82,-0.2684,0.0461,0.3146,1747.5981,0.11876,-532.235845,-532.226415,-532.225471,-532.271454,33.322,-1566.9602540081,-1575.263453096,-1584.153373099,-1459.856390379 -gdb_133637,C(CC#N)CC(F)(F)F,4.34133,0.62031,0.60681,3.3305,58.92,-0.3301,0.0243,0.3544,1714.9619,0.108582,-548.343218,-548.334174,-548.33323,-548.378625,31.19,-1485.733606521,-1493.38984383,-1501.686767828,-1384.8803600411 -gdb_133638,C#CCNCC(F)(F)F,3.30275,0.86376,0.81902,2.4692,59.67,-0.25,0.0336,0.2835,1372.0085,0.107854,-548.268774,-548.25962,-548.258676,-548.304125,32.51,-1439.019326525,-1446.6065378441,-1454.9034618421,-1338.130939541 -gdb_133639,C(C#N)NCC(F)(F)F,3.32406,0.86937,0.82533,2.4078,54.92,-0.2723,0.0122,0.2845,1335.89,0.097511,-564.375637,-564.366835,-564.365891,-564.410792,30.515,-1357.472649448,-1364.3915636821,-1372.0954916751,-1262.838644667 -gdb_133640,C#CCOCC(F)(F)F,4.26963,0.69679,0.67513,2.7091,57.89,-0.2726,0.0173,0.2899,1580.8729,0.09435,-568.139842,-568.130595,-568.129651,-568.175567,31.639,-1370.3842746321,-1377.02457487,-1384.728502863,-1276.468140147 -gdb_133641,C(C#N)OCC(F)(F)F,4.29889,0.69552,0.67471,4.3125,53,-0.3077,-0.007,0.3007,1548.2697,0.084061,-584.243696,-584.234807,-584.233863,-584.279286,29.6,-1286.949422974,-1292.9251911811,-1300.0361231691,-1199.325948741 -gdb_133642,C(CC=O)CC(F)(F)F,4.38127,0.57685,0.57279,1.7957,59.2,-0.2592,-0.0302,0.2291,1827.4505,0.118565,-569.413103,-569.403637,-569.402693,-569.44953,32.145,-1541.515391567,-1549.7953728221,-1558.685292825,-1434.668806628 -gdb_133643,C(CNC=O)C(F)(F)F,3.39432,0.78272,0.73375,4.062,55.32,-0.2627,0.0182,0.2809,1471.9585,0.108513,-585.484878,-585.475697,-585.474753,-585.520766,31.397,-1437.950678698,-1445.520319765,-1453.817243763,-1337.143240375 -gdb_133644,FC(F)(F)CCOC=N,4.80112,0.60562,0.59843,2.0154,57.54,-0.2726,0.0122,0.2848,1755.2959,0.107688,-585.45198,-585.442583,-585.441639,-585.489212,31.235,-1417.3068876161,-1424.7409867391,-1433.037910737,-1317.342821389 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-gdb_133709,CC1OC1(C)C(F)(F)F,2.65952,1.24437,1.1401,2.6248,57.89,-0.2812,0.0799,0.3611,1122.5339,0.117987,-569.386953,-569.377684,-569.37674,-569.421445,33.156,-1525.106031217,-1533.5096317451,-1542.3995517481,-1417.045216363 -gdb_133710,CN1CC1(C)C(F)(F)F,2.57798,1.28264,1.19221,2.9265,61.67,-0.2429,0.0818,0.3247,1109.6755,0.130427,-549.492085,-549.482823,-549.481878,-549.526344,33.666,-1578.80636891,-1588.1029147451,-1597.5852032441,-1463.861780326 -gdb_133711,OC1CC1CC(F)(F)F,3.23934,0.9207,0.87324,2.7463,57.78,-0.2681,0.0716,0.3397,1313.3166,0.119841,-569.38064,-569.371877,-569.370933,-569.415113,31.989,-1521.1445669001,-1529.8656869821,-1538.7556069851,-1413.0718293751 -gdb_133712,CC1CC1CC(F)(F)F,3.22407,0.88878,0.84419,2.2632,64.97,-0.2816,0.0849,0.3665,1402.0526,0.143359,-533.457412,-533.448278,-533.447333,-533.492413,33.312,-1705.6529206971,-1715.918967937,-1725.9942524411,-1584.7965698241 -gdb_133713,CC1CN1CC(F)(F)F,3.30513,0.92504,0.87424,2.9763,62.08,-0.2409,0.0799,0.3207,1346.7958,0.131305,-549.488452,-549.479451,-549.478507,-549.523245,32.425,-1576.5266287131,-1585.9869543971,-1595.4698704051,-1461.917129935 -gdb_133714,CC1NC1CC(F)(F)F,3.35801,0.87353,0.83268,2.7951,61.83,-0.2556,0.072,0.3276,1398.8026,0.131854,-549.500304,-549.491232,-549.490288,-549.535455,32.539,-1583.9638653811,-1593.379637926,-1602.8625539341,-1469.579014825 -gdb_133715,CC1OC1CC(F)(F)F,3.42452,0.88563,0.84855,3.231,58.31,-0.2737,0.0853,0.3591,1364.5174,0.119024,-569.382471,-569.373489,-569.372545,-569.417632,31.797,-1522.2935358791,-1530.87723149,-1539.767151493,-1414.6525245461 -gdb_133716,CN1CC1CC(F)(F)F,3.02987,1.03097,0.93414,2.2908,61.86,-0.2344,0.083,0.3174,1263.3613,0.13153,-549.488072,-549.479167,-549.478223,-549.52258,32.323,-1576.288175293,-1585.808741841,-1595.2916578491,-1461.49983645 -gdb_133717,OC1CCC1C(F)(F)F,2.43064,1.49738,1.184,1.9979,57.01,-0.271,0.0678,0.3388,1040.7543,0.120996,-569.386729,-569.378536,-569.377592,-569.419819,30.833,-1524.965469201,-1534.0442694131,-1542.9341894161,-1416.0248867291 -gdb_133718,OC1CNC1C(F)(F)F,2.61299,1.39012,1.14325,2.7819,53.91,-0.2464,0.0587,0.3051,1052.5989,0.10947,-585.422948,-585.414695,-585.413751,-585.456605,30.181,-1399.0890463281,-1407.2410157471,-1415.5379397451,-1296.881635426 -gdb_133719,OC1COC1C(F)(F)F,2.53874,1.51028,1.20418,2.7029,50.21,-0.2716,0.0453,0.3168,997.7578,0.096446,-605.300678,-605.292387,-605.291443,-605.334252,29.502,-1334.634459393,-1341.874030726,-1349.577958719,-1239.1125293771 -gdb_133720,CC1CCC1C(F)(F)F,2.3616,1.48168,1.16284,2.1136,64.27,-0.3066,0.073,0.3797,1093.0743,0.144212,-533.460681,-533.452068,-533.451124,-533.494102,32.356,-1707.7042476181,-1718.2972270471,-1728.3731390601,-1585.8564325251 -gdb_133721,CC1CNC1C(F)(F)F,2.56214,1.35245,1.11998,2.7822,60.92,-0.2398,0.0671,0.3068,1108.2307,0.132941,-549.49794,-549.489349,-549.488405,-549.531786,31.538,-1582.480434105,-1592.198038479,-1601.680954487,-1467.2766843041 -gdb_133722,CC1COC1C(F)(F)F,2.43649,1.49816,1.17915,2.723,57.1,-0.2669,0.0603,0.3272,1050.7552,0.120265,-569.378006,-569.369504,-569.36856,-569.411718,30.693,-1519.4917081941,-1528.376608125,-1537.266528128,-1410.9414363201 -gdb_133723,CC1OCC1C(F)(F)F,2.54171,1.40839,1.14021,1.5053,57.38,-0.2581,0.0739,0.332,1068.4348,0.120226,-569.381389,-569.372891,-569.371947,-569.415256,30.662,-1521.6145711411,-1530.501981108,-1539.3919011111,-1413.1615631621 -gdb_133724,CN1CCC1C(F)(F)F,2.55065,1.32152,1.0696,2.5006,61.91,-0.2289,0.0778,0.3067,1141.7603,0.132197,-549.496837,-549.488155,-549.487211,-549.530783,31.483,-1581.7882916781,-1591.4487927331,-1600.9317087411,-1466.6472927771 -gdb_133725,CN=COCC(F)(F)F,3.8293,0.77274,0.74464,2.6711,59.25,-0.2631,0.015,0.2781,1508.731,0.107012,-585.443361,-585.434082,-585.433138,-585.478953,31.663,-1411.898387545,-1419.40653273,-1427.703456728,-1310.9052065581 -gdb_133726,C(C#CCO)C(F)(F)F,4.25496,0.61704,0.61419,2.4611,59.68,-0.2606,0.0212,0.2818,1747.5219,0.095255,-568.157316,-568.147792,-568.146848,-568.194256,32.002,-1381.3493668981,-1387.815847143,-1395.5197751361,-1288.1956558481 -gdb_133727,CCC#CCC(F)(F)F,3.92325,0.64817,0.63568,2.1727,66.71,-0.2599,0.0436,0.3035,1767.8935,0.118992,-532.243359,-532.233649,-532.232705,-532.281286,33.228,-1571.6753566341,-1579.8028532021,-1588.6927732051,-1466.0260588671 -gdb_133728,C(C(=O)CO)C(F)(F)F,3.12123,0.94386,0.86046,3.6742,51.82,-0.2627,-0.0317,0.2309,1291.013,0.094482,-605.336066,-605.326725,-605.32578,-605.37275,31.675,-1356.8407478851,-1363.421434768,-1371.124735252,-1263.2703708591 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-gdb_133753,CCN(C)CC(F)(F)F,2.63933,0.98277,0.86268,2.3564,65.71,-0.2241,0.0787,0.3028,1395.1467,0.154149,-550.706973,-550.696942,-550.695997,-550.743066,35.51,-1713.307902988,-1723.89899989,-1734.5672803991,-1586.1432041381 -gdb_133754,COC(C)CC(F)(F)F,2.59846,1.01861,0.87389,2.6064,61.69,-0.2596,0.0769,0.3365,1356.7183,0.141481,-570.594877,-570.584822,-570.583878,-570.631539,35.013,-1655.2375926191,-1664.925076561,-1675.000988574,-1535.1675105231 -gdb_133755,CCC(C=O)C(F)(F)F,2.13735,1.25575,0.95619,1.9613,58.19,-0.2669,-0.0407,0.2262,1226.8549,0.118127,-569.411087,-569.401507,-569.400562,-569.446675,33.012,-1540.250333423,-1548.4587786521,-1557.3480711461,-1432.8772684331 -gdb_133756,CNC(C=O)C(F)(F)F,1.91502,1.49289,1.01967,1.969,55.29,-0.2436,-0.048,0.1957,1149.9858,0.10711,-585.447858,-585.43864,-585.437696,-585.482613,32.007,-1414.7202955181,-1422.266718752,-1430.56364275,-1313.201889498 -gdb_133757,COC(C=O)C(F)(F)F,1.87302,1.61121,1.06631,3.1247,51.83,-0.2689,-0.0472,0.2217,1105.9225,0.093861,-605.318363,-605.308943,-605.307998,-605.354049,31.46,-1345.7319560581,-1352.26306973,-1359.966370214,-1251.5353250501 -gdb_133758,C(C(CO)C(F)(F)F)O,1.91231,1.42979,1.00906,0.9913,53.72,-0.2709,0.0791,0.3501,1170.4927,0.119547,-606.522716,-606.513305,-606.512361,-606.557504,33.709,-1473.622682821,-1481.936549562,-1490.8264695651,-1365.4915869591 -gdb_133759,CCC(CC)C(F)(F)F,1.86343,1.39315,0.99013,1.976,68.19,-0.328,0.0848,0.4128,1285.871,0.165975,-534.6781,-534.667936,-534.666991,-534.714087,36.561,-1843.7940069751,-1855.1908254331,-1866.4521019471,-1710.185418204 -gdb_133760,CCC(CO)C(F)(F)F,1.78375,1.39036,0.95142,1.5366,60.78,-0.273,0.0818,0.3548,1267.9303,0.142725,-570.60177,-570.591975,-570.591031,-570.637052,35.131,-1659.5630121561,-1669.4136484381,-1679.4895604511,-1538.6269676401 -gdb_133761,CCC(NC)C(F)(F)F,1.84905,1.36401,0.95757,2.8306,64.76,-0.2328,0.0701,0.3029,1287.6953,0.154488,-550.714548,-550.704407,-550.703463,-550.750107,36.085,-1718.0612836631,-1728.583354575,-1739.2522625931,-1590.561495007 -gdb_133762,CCC(OC)C(F)(F)F,1.95402,1.36095,0.97562,1.9632,61.51,-0.2705,0.0777,0.3482,1251.8836,0.141706,-570.593328,-570.583245,-570.582301,-570.629245,35.099,-1654.2655811781,-1663.935494868,-1674.0114068811,-1533.7280048771 -gdb_133763,CNC(CO)C(F)(F)F,1.95967,1.38759,1.0362,1.6307,57.59,-0.2333,0.0684,0.3017,1187.9157,0.131677,-586.637685,-586.628059,-586.627115,-586.672831,34.207,-1533.4958265471,-1542.563331597,-1552.046247605,-1418.851814774 -gdb_133764,COC(CO)C(F)(F)F,1.76928,1.66926,1.10021,2.9727,54.48,-0.27,0.0667,0.3367,1117.9049,0.118667,-606.513038,-606.503408,-606.502464,-606.54863,33.389,-1467.5496507191,-1475.726092989,-1484.616012992,-1359.9230720931 -gdb_133765,C1CC1(CO)C(F)(F)F,2.04248,1.60033,1.21381,1.3984,57.32,-0.2745,0.0815,0.356,1049.8282,0.120031,-569.381887,-569.373175,-569.372231,-569.415642,32.219,-1521.9270706231,-1530.680193664,-1539.5701136671,-1413.4037816361 -gdb_133766,OCC1(CN1)C(F)(F)F,2.11118,1.58728,1.22208,2.0386,53.99,-0.2706,0.0637,0.3343,1027.9054,0.108731,-585.419672,-585.4111,-585.410156,-585.453456,31.232,-1397.0333268441,-1404.9851208921,-1413.2820448901,-1294.905609585 -gdb_133767,OCC1(CO1)C(F)(F)F,2.00738,1.69014,1.22859,2.8791,50.42,-0.2827,0.047,0.3297,1008.7126,0.09553,-605.296345,-605.2877,-605.286756,-605.330477,30.76,-1331.9154628961,-1338.932896043,-1346.6368240361,-1236.7436829021 -gdb_133768,CCC1(CC1)C(F)(F)F,1.99451,1.59653,1.2032,2.0672,64.35,-0.2969,0.0852,0.3821,1101.0474,0.143236,-533.459492,-533.450436,-533.449492,-533.493718,33.676,-1706.958139417,-1717.2731323591,-1727.3490443721,-1585.615469069 -gdb_133769,CCC1(CN1)C(F)(F)F,2.02963,1.60734,1.21247,3.0711,60.96,-0.2632,0.0634,0.3266,1077.6246,0.131948,-549.497417,-549.488515,-549.487571,-549.531519,32.755,-1582.1522468981,-1591.6746959731,-1601.1576119811,-1467.1091394011 -gdb_133770,CCC1(CO1)C(F)(F)F,2.08208,1.59327,1.21848,2.2623,57.47,-0.2867,0.0711,0.3578,1059.9147,0.119149,-569.378676,-569.369834,-569.36889,-569.412908,32.03,-1519.9121392241,-1528.583686095,-1537.473606098,-1411.6881720301 -gdb_133771,CNC1(CC1)C(F)(F)F,2.04442,1.62649,1.23002,1.366,61.2,-0.2349,0.0936,0.3285,1064.6621,0.131833,-549.496924,-549.48794,-549.486996,-549.53087,33.187,-1581.8428849611,-1591.313878298,-1600.7967943061,-1466.7018860601 -gdb_133772,COC1(CC1)C(F)(F)F,2.10599,1.63232,1.24954,2.0333,57.85,-0.2716,0.0879,0.3594,1038.1602,0.11898,-569.369839,-569.360964,-569.36002,-569.403862,32.244,-1514.366842191,-1523.017681265,-1531.907601268,-1406.0117256161 -gdb_133773,OCC1CC1C(F)(F)F,3.05964,1.00881,0.91998,1.2168,58.05,-0.2694,0.07,0.3394,1256.0884,0.119854,-569.376251,-569.36725,-569.366305,-569.411272,32.087,-1518.3904298991,-1526.9622028391,-1535.8514953331,-1410.6615673061 -gdb_133774,OCC1NC1C(F)(F)F,3.16635,0.99684,0.92575,2.4836,54.52,-0.2657,0.0541,0.3198,1239.8119,0.109005,-585.416908,-585.408223,-585.407279,-585.451667,30.925,-1395.2988919681,-1403.179777499,-1411.4767014971,-1293.7829959841 -gdb_133775,OCC1OC1C(F)(F)F,3.22943,1.00134,0.93163,1.1141,51.05,-0.2801,0.0584,0.3385,1220.4148,0.095903,-605.295985,-605.28731,-605.286366,-605.330995,30.326,-1331.6895596561,-1338.688167533,-1346.3920955261,-1237.0687325641 -gdb_133776,CCC1CC1C(F)(F)F,3.00632,1.00857,0.92024,2.1856,65.09,-0.2949,0.0779,0.3728,1317.4022,0.143357,-533.457221,-533.448051,-533.447107,-533.492214,33.33,-1705.5330664781,-1715.7765233941,-1725.8524354071,-1584.6716955331 -gdb_133777,CCC1NC1C(F)(F)F,3.11992,0.99539,0.91929,2.8914,61.92,-0.2683,0.0603,0.3286,1306.0487,0.132034,-549.496316,-549.487278,-549.486333,-549.531296,32.458,-1581.461359489,-1590.89846734,-1600.380755839,-1466.969204894 -gdb_133778,CCC1OC1C(F)(F)F,3.15831,1.01257,0.94133,2.2599,58.32,-0.2867,0.0694,0.3561,1271.7629,0.119161,-569.376563,-569.367581,-569.366637,-569.411703,31.741,-1518.5862127071,-1527.169908318,-1536.059828321,-1410.9320236851 -gdb_133779,CCN1CC1C(F)(F)F,3.07652,1.05749,0.96119,1.3425,62.27,-0.245,0.0832,0.3282,1255.1754,0.131497,-549.488022,-549.479069,-549.478125,-549.522422,32.416,-1576.2567998431,-1585.747245959,-1595.2301619671,-1461.4006900281 -gdb_133780,COC1CC1C(F)(F)F,2.52793,1.32808,1.08756,2.3359,58.38,-0.2587,0.0716,0.3303,1117.6819,0.119537,-569.368927,-569.360199,-569.359254,-569.402914,31.574,-1513.7945539831,-1522.53763688,-1531.426929374,-1405.4168470841 -gdb_133781,CCN=C(C(F)(F)F)N,3.00803,0.96204,0.89288,3.5734,60.91,-0.2483,0.0029,0.2512,1335.8286,0.119556,-565.576678,-565.567106,-565.566162,-565.612357,34.004,-1483.285066403,-1491.497904195,-1500.387824198,-1375.608914566 -gdb_133782,COC=NCC(F)(F)F,3.59983,0.82257,0.76612,1.898,58.56,-0.2617,0.0105,0.2722,1450.8316,0.106981,-585.442899,-585.43332,-585.432376,-585.47908,31.925,-1411.6084783871,-1418.928370872,-1427.22529487,-1310.984900201 -gdb_133783,C(CO)C#CC(F)(F)F,4.49757,0.54031,0.53048,3.0914,59.65,-0.2855,0.0107,0.2961,1961.503,0.095373,-568.152171,-568.142633,-568.141689,-568.188901,32.002,-1378.120833093,-1384.5785282121,-1392.2824562051,-1284.8353451531 -gdb_133784,CCCC#CC(F)(F)F,4.38421,0.54547,0.53555,3.4458,67.25,-0.2876,0.0147,0.3023,2040.4332,0.118828,-532.232534,-532.222773,-532.221829,-532.269551,33.291,-1564.8825717091,-1572.9780653181,-1581.8679853211,-1458.6622407521 -gdb_133785,COCC#CC(F)(F)F,4.57655,0.55771,0.54841,3.6756,60.62,-0.2744,-0.0053,0.2691,1947.0059,0.094812,-568.136947,-568.127426,-568.126482,-568.173885,31.497,-1368.5676360771,-1375.035998849,-1382.739926842,-1275.4126700091 -gdb_133786,C(CO)C(=O)C(F)(F)F,3.19999,0.85416,0.77267,2.1764,51.5,-0.2804,-0.0526,0.2278,1409.4624,0.094592,-605.33148,-605.321994,-605.32105,-605.368185,31.788,-1353.9629916111,-1360.4526896891,-1368.1566176821,-1260.4057922741 -gdb_133787,CCCC(=O)C(F)(F)F,3.14115,0.85534,0.77373,2.5256,58.64,-0.2759,-0.0485,0.2274,1477.76,0.118081,-569.412293,-569.402601,-569.401657,-569.44899,33.065,-1541.0071092771,-1549.145273498,-1558.0351935011,-1434.3299517681 -gdb_133788,CCNC(=N)C(F)(F)F,3.02772,0.93173,0.82373,2.155,60.55,-0.242,0.0066,0.2486,1398.7837,0.120117,-565.582085,-565.572564,-565.571619,-565.617878,33.287,-1486.678007566,-1494.922848317,-1503.8121408111,-1379.073391755 -gdb_133789,CCOC(=N)C(F)(F)F,3.04792,0.97618,0.8589,1.4459,56.51,-0.2865,-0.005,0.2816,1339.8949,0.10762,-585.458242,-585.449005,-585.44806,-585.493918,31.807,-1421.2363489741,-1428.7708495371,-1437.0671460261,-1320.2958787431 -gdb_133790,CCOC(=O)C(F)(F)F,3.08427,0.97492,0.86127,3.0158,52.4,-0.2984,-0.0229,0.2756,1325.171,0.095178,-605.356383,-605.347152,-605.346208,-605.392521,30.99,-1369.5898482381,-1376.239561111,-1383.943489104,-1275.6768512981 -gdb_133791,CNCC(=O)C(F)(F)F,3.06169,0.9478,0.89806,1.4034,54.89,-0.2357,-0.0542,0.1815,1310.3462,0.10716,-585.445146,-585.435669,-585.434725,-585.481142,32.26,-1413.0184911101,-1420.402389513,-1428.699313511,-1312.278823759 -gdb_133792,COCC(=O)C(F)(F)F,3.24425,0.89599,0.8096,3.2836,52.59,-0.2795,-0.0521,0.2273,1380.368,0.094038,-605.316836,-605.307352,-605.306408,-605.354182,31.317,-1344.7737498151,-1351.264702911,-1358.968630904,-1251.6187837471 -gdb_133793,NC(CCO)C(F)(F)F,2.9187,0.85617,0.77047,2.0845,57.57,-0.2569,0.0765,0.3334,1451.6946,0.131586,-586.645786,-586.635912,-586.634968,-586.68142,34.814,-1538.5792769561,-1547.491159774,-1556.9740757821,-1424.2414895751 -gdb_133794,OCCC(O)C(F)(F)F,3.0015,0.85643,0.77481,2.1123,54.19,-0.2728,0.0677,0.3406,1430.6486,0.118668,-606.523381,-606.51363,-606.512686,-606.559003,34.058,-1474.0399763061,-1482.1404899871,-1491.0304099901,-1366.4322229501 -gdb_133795,CC(CCO)C(F)(F)F,2.83241,0.85857,0.76666,3.1695,61.06,-0.273,0.0714,0.3444,1475.1082,0.142208,-570.600103,-570.590026,-570.589082,-570.636098,35.391,-1658.5169546531,-1668.190633397,-1678.26654541,-1538.028324054 -gdb_133796,CCCC(C)C(F)(F)F,2.791,0.85934,0.76811,2.1719,68.18,-0.3266,0.0822,0.4088,1542.7008,0.165678,-534.680873,-534.670593,-534.669649,-534.717001,36.659,-1845.5340894321,-1856.8581168461,-1868.1200208691,-1712.0139794301 -gdb_133797,CCCC(N)C(F)(F)F,2.87684,0.85625,0.77258,0.9789,64.74,-0.2564,0.0791,0.3355,1519.3915,0.155011,-550.726104,-550.716029,-550.715084,-550.761861,36.09,-1725.312777667,-1735.8762641731,-1746.5445446821,-1597.937235793 -gdb_133798,CCCC(O)C(F)(F)F,2.95651,0.8572,0.77653,1.8425,61.31,-0.2889,0.0699,0.3588,1498.1906,0.142131,-570.60397,-570.594014,-570.59307,-570.639694,35.336,-1660.9435319561,-1670.6931392891,-1680.7690513021,-1540.2848464181 -gdb_133799,CCNC(C)C(F)(F)F,2.74121,0.92007,0.81376,2.6174,65.35,-0.2313,0.0783,0.3097,1463.3392,0.154164,-550.718005,-550.707825,-550.706881,-550.754092,36.104,-1720.230582276,-1730.728180337,-1741.397088355,-1593.0621183721 -gdb_133800,CCOC(C)C(F)(F)F,2.55111,1.05609,0.89859,1.9845,62.17,-0.2676,0.0833,0.351,1345.0493,0.14147,-570.598584,-570.588525,-570.587581,-570.634847,35.186,-1657.563768482,-1667.248742388,-1677.3246544011,-1537.2433102951 -gdb_133801,COCC(C)C(F)(F)F,2.93326,0.8978,0.80528,1.9419,61.8,-0.2647,0.0827,0.3474,1440.122,0.141878,-570.594118,-570.584099,-570.583155,-570.629943,34.879,-1654.7613132881,-1664.471387554,-1674.5472995671,-1534.1660061591 -gdb_133802,COCC(N)C(F)(F)F,3.0464,0.89833,0.81121,3.0217,58.34,-0.2525,0.074,0.3264,1413.5329,0.131159,-586.636047,-586.626209,-586.625264,-586.671597,34.321,-1532.467966805,-1541.402439947,-1550.884728446,-1418.0774686681 -gdb_133803,COCC(O)C(F)(F)F,2.55694,1.08228,0.90913,2.4501,54.86,-0.2674,0.0642,0.3316,1287.1704,0.118298,-606.512494,-606.502798,-606.501854,-606.548179,33.545,-1467.208285823,-1475.343312499,-1484.233232502,-1359.6400655341 -gdb_133804,C(CCO)CC(F)(F)F,4.48111,0.53421,0.52786,2.1359,61.78,-0.2704,0.0732,0.3436,2005.3927,0.142684,-570.600312,-570.590317,-570.589373,-570.636847,34.617,-1658.6481040341,-1668.3732385161,-1678.4491505291,-1538.4983282951 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-gdb_133869,C1C2C3CC4CC2C13O4,3.09994,1.9658,1.89316,1.447,77.78,-0.2476,0.0811,0.3287,849.7933,0.163634,-385.814978,-385.809206,-385.808262,-385.844608,26.226,-1865.8936189371,-1879.1591591971,-1889.828067215,-1735.2318124301 -gdb_133870,C1C2C3CC4OC2C13O4,3.2299,2.02454,1.96007,1.7397,70.28,-0.2505,0.071,0.3215,801.6841,0.139275,-421.7415,-421.735945,-421.735001,-421.770998,24.855,-1683.452279786,-1695.0762565021,-1704.5591725101,-1565.8225801911 -gdb_133871,C1C2C3OC4CC13C2O4,3.23767,2.02287,1.9819,2.1011,70.5,-0.2508,0.0836,0.3344,798.0812,0.139644,-421.754627,-421.749139,-421.748195,-421.784075,24.583,-1691.6895904291,-1703.355610248,-1712.838526256,-1574.028515384 -gdb_133872,C1C2C3OC4CN2C13C4,3.17344,2.01595,1.96622,0.8088,75.03,-0.2108,0.088,0.2988,817.6336,0.151201,-401.859197,-401.853493,-401.852549,-401.888757,25.714,-1745.0372680641,-1757.456298683,-1767.532210696,-1620.708909894 -gdb_133873,C1N2C3CC4CC2C13C4,3.08572,1.9131,1.87526,1.9005,81.97,-0.2086,0.0824,0.291,871.4877,0.175911,-365.922771,-365.916841,-365.915897,-365.952493,26.965,-1921.263758079,-1935.318704661,-1946.580608684,-1783.922118267 -gdb_133874,C1N2C3CC4CC2C13O4,3.17845,1.97751,1.91188,0.6916,74.29,-0.2264,0.0641,0.2906,827.7783,0.151586,-401.835917,-401.830161,-401.829217,-401.865555,25.762,-1730.428858544,-1742.815258695,-1752.891170708,-1606.149446076 -gdb_133875,C1C2C3C2C2C4OC12C34,3.51898,2.15095,1.87617,2.3177,73.27,-0.2283,0.0744,0.3027,785.0566,0.139289,-384.596376,-384.59102,-384.590076,-384.625639,24.482,-1729.0615164331,-1740.8109949491,-1750.293910957,-1611.5403758951 -gdb_133876,C1C2C3C4C5C2C13CN45,3.59419,2.11325,1.87425,1.5614,77.39,-0.2346,0.0878,0.3224,802.5517,0.152397,-364.732075,-364.726719,-364.725775,-364.761334,24.517,-1801.9429217291,-1814.5809529891,-1824.656865002,-1677.681707022 -gdb_133877,C1C2C3C4C5CC13C2C45,3.45974,2.11888,1.8445,0.2462,81.37,-0.2499,0.1023,0.3523,825.843,0.164037,-348.696763,-348.691301,-348.690357,-348.726069,25.376,-1928.388495265,-1941.8491908241,-1952.518098842,-1797.7793995141 -gdb_133878,C1C2C3C4C5CC13C2N45,3.53569,2.16998,1.87468,1.6747,77.35,-0.2301,0.0938,0.3239,800.3447,0.152293,-364.737867,-364.732498,-364.731554,-364.767136,24.515,-1805.5774538571,-1818.2073275001,-1828.283239513,-1681.3225142401 -gdb_133879,C1C2C3C4C5CC13N2C45,3.52243,2.18585,1.90252,1.4529,77.63,-0.2229,0.0977,0.3206,796.9713,0.151939,-364.733608,-364.72822,-364.727276,-364.762857,24.82,-1802.9048930261,-1815.5228439981,-1825.598756011,-1678.6374032291 -gdb_133880,C1C2C3C4C5OC13C2C45,3.56068,2.19551,1.92067,1.3774,73.24,-0.2427,0.0904,0.3331,777.3913,0.139809,-384.609506,-384.604306,-384.603362,-384.638652,23.968,-1737.3007096031,-1749.1480795231,-1758.630995531,-1619.706150512 -gdb_133881,C1C2C3C4C5OC14C5N23,3.59483,2.19899,1.90423,1.6637,69.37,-0.2254,0.0588,0.2842,760.7472,0.127406,-400.633868,-400.628599,-400.627654,-400.663098,23.658,-1603.9839125171,-1614.8988040631,-1623.788096557,-1492.819438149 -gdb_133882,C1N2C3C2C2C4OC12C34,3.65648,2.14237,1.90439,1.2976,69.52,-0.2393,0.0608,0.3002,762.6354,0.127495,-400.629713,-400.624444,-400.6235,-400.658942,23.697,-1601.376612622,-1612.291504168,-1621.181424171,-1490.2115107451 -gdb_133883,C1N2C3C4C5C2C13CN45,3.67118,2.14314,1.89501,1.248,73.6,-0.2233,0.072,0.2953,780.3553,0.140458,-380.753918,-380.748619,-380.747675,-380.783148,23.972,-1667.045429472,-1678.8300484921,-1688.3129645,-1549.143390971 -gdb_133884,C1N2C3C4C5CC13C2C45,3.52845,2.15131,1.86582,1.9576,77.4,-0.2122,0.0881,0.3003,803.1904,0.152222,-364.720374,-364.714974,-364.71403,-364.74965,24.796,-1794.60043892,-1807.210859784,-1817.286771797,-1670.349891866 -gdb_133885,C1N2C3C4C5OC13C2C45,3.64015,2.21764,1.93793,0.8626,69.48,-0.2316,0.0742,0.3058,756.3557,0.127862,-400.633052,-400.627892,-400.626948,-400.662186,23.434,-1603.471865173,-1614.4551552,-1623.345075203,-1492.247149941 \ No newline at end of file diff --git a/graphium/trainer/predictor.py b/graphium/trainer/predictor.py index 47d17a90e..b635dfaea 100644 --- a/graphium/trainer/predictor.py +++ b/graphium/trainer/predictor.py @@ -523,7 +523,7 @@ def _general_epoch_end(self, outputs: Dict[str, Any], step_name: str) -> None: metrics_logs = self.task_epoch_summary.get_metrics_logs() self.task_epoch_summary.set_results(task_metrics=metrics_logs) - return metrics_logs # Consider returning concatenated dict for tensorboard + return metrics_logs # Consider returning concatenated dict for logging def on_train_epoch_start(self) -> None: self.epoch_start_time = time.time() diff --git a/graphium/trainer/predictor_options.py b/graphium/trainer/predictor_options.py index 062d18d36..0bab97674 100644 --- a/graphium/trainer/predictor_options.py +++ b/graphium/trainer/predictor_options.py @@ -132,7 +132,7 @@ class EvalOptions: metrics: A dictionnary of metrics to compute on the prediction, other than the loss function. - These metrics will be logged into TensorBoard. + These metrics will be logged into WandB or other. metrics_on_progress_bar: The metrics names from `metrics` to display also on the progress bar of the training diff --git a/graphium/trainer/predictor_summaries.py b/graphium/trainer/predictor_summaries.py index 2870f8b6d..05fad9e9c 100644 --- a/graphium/trainer/predictor_summaries.py +++ b/graphium/trainer/predictor_summaries.py @@ -51,7 +51,7 @@ def __init__( metrics: A dictionnary of metrics to compute on the prediction, other than the loss function. - These metrics will be logged into TensorBoard. + These metrics will be logged into WandB or similar. metrics_on_training_set: The metrics names from `metrics` to be computed on the training set for each iteration. @@ -118,7 +118,7 @@ def set_results( metrics: a dictionary of metrics """ - # Include the task_name in the loss for tensorboard, and similarly for other metrics + # Include the task_name in the loss for logging, and similarly for other metrics metrics[self.metric_log_name(self.task_name, "loss", self.step_name)] = self.loss self.summaries[self.step_name] = Summary.Results( targets=self.targets, @@ -144,7 +144,7 @@ def is_best_epoch(self, step_name: str, loss: Tensor, metrics: Dict[str, Tensor] if not (step_name in self.best_summaries.keys()): return True - # Include the task_name in the loss for tensorboard, and similarly for other metrics + # Include the task_name in the loss for logging, and similarly for other metrics metrics[self.metric_log_name(self.task_name, "loss", self.step_name)] = loss monitor_name = f"{self.monitor}/{step_name}" # Include task_name? if ( diff --git a/mkdocs.yml b/mkdocs.yml index dec45d76e..3801e1f10 100644 --- a/mkdocs.yml +++ b/mkdocs.yml @@ -11,7 +11,7 @@ docs_dir: "docs" nav: - Overview: index.md - - Benchmark: benchmark.md + - Baseline: baseline.md - API: - graphium.nn: - graphium.nn: api/graphium.nn/graphium.nn.md diff --git a/pyproject.toml b/pyproject.toml index 87e7d2c78..cf051a124 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -47,14 +47,11 @@ dependencies = [ "gcsfs >=2021.6", "platformdirs", # ML packages - "tensorboard", "pytorch-lightning >=1.9", "torchmetrics >=0.7.0,<0.11", - "hydra-core >=1.0", "ogb", "torch-geometric >=2.0", "wandb", - "optuna", "mup", "torch_sparse >=0.6", "torch_cluster >=1.5", @@ -98,10 +95,8 @@ minversion = "6.0" addopts = "--verbose --durations=10 -n auto" testpaths = ["tests"] filterwarnings = [ - "ignore::DeprecationWarning:tensorboard.*:", "ignore::DeprecationWarning:ray.*:", "ignore::DeprecationWarning:numba.*:", "ignore::DeprecationWarning:lightning_fabric.*:", "ignore::DeprecationWarning:pytorch_lightning.*:", - "ignore::UserWarning:umap.*:", ]